Mercurial > repos > agpetit > calculate_diameter
view test-data/PIP2.1_test.gro @ 13:f5064c93f7ab draft default tip
"planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 83670d9ceed855c9f58e0fa63a682edcaace5354-dirty"
| author | agpetit |
|---|---|
| date | Mon, 11 Jul 2022 13:17:18 +0000 |
| parents | e227d80e53be |
| children |
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Title 311580 21PRO N 1 9.565 4.619 3.776 0.0045 -0.2596 0.6104 21PRO HN1 2 9.522 4.529 3.786 1.1115 -0.9710 -0.6445 21PRO HN2 3 9.532 4.649 3.686 -2.6758 -1.1302 1.2213 21PRO CD 4 9.714 4.598 3.786 -0.3513 -0.4386 0.1590 21PRO HD1 5 9.761 4.672 3.718 2.1210 -2.2199 -0.1970 21PRO HD2 6 9.753 4.498 3.757 -2.8667 -1.7053 0.7993 21PRO CA 7 9.530 4.702 3.891 -0.1036 -0.0665 -0.2183 21PRO HA 8 9.475 4.630 3.949 0.7442 -1.8090 -1.5067 21PRO CB 9 9.661 4.758 3.952 -0.0379 0.2376 -0.2501 21PRO HB1 10 9.652 4.771 4.062 0.3660 -1.1393 -0.0410 21PRO HB2 11 9.702 4.846 3.898 0.9785 0.4254 0.7901 21PRO CG 12 9.752 4.640 3.929 0.0351 0.9488 -0.3848 21PRO HG1 13 9.858 4.668 3.942 0.6992 0.7203 -4.0324 21PRO HG2 14 9.723 4.551 3.988 -1.9700 2.1684 0.6013 21PRO C 15 9.443 4.817 3.855 0.2758 0.5760 -0.6756 21PRO O 16 9.423 4.848 3.740 -0.5738 -0.1499 0.2059 22ALA N 17 9.386 4.883 3.953 0.0484 -0.1770 0.1724 22ALA HN 18 9.407 4.860 4.047 -1.0930 0.0514 0.4972 22ALA CA 19 9.294 4.995 3.931 -0.6841 0.0014 -0.3879 22ALA HA 20 9.218 4.963 3.861 -2.2713 0.4371 1.0726 22ALA CB 21 9.227 5.042 4.058 -0.6618 0.0511 -0.1870 22ALA HB1 22 9.156 4.972 4.107 0.1978 -0.9040 -0.2613 22ALA HB2 23 9.170 5.136 4.048 -1.9056 -0.8135 -1.5382 22ALA HB3 24 9.316 5.058 4.123 0.6044 0.0473 -1.8383 22ALA C 25 9.360 5.120 3.869 -0.3255 0.1495 -0.7970 22ALA O 26 9.480 5.129 3.861 -0.7570 -0.1592 -0.1961 23PRO N 27 9.287 5.220 3.824 -0.0547 0.2055 -0.3207 23PRO CD 28 9.149 5.202 3.773 -0.2438 0.1350 -0.3265 23PRO HD1 29 9.068 5.220 3.847 -1.0471 -0.3249 -1.0672 23PRO HD2 30 9.141 5.098 3.735 0.1497 -0.7458 1.8644 23PRO CA 31 9.333 5.355 3.800 0.5340 -0.2370 0.1307 23PRO HA 32 9.420 5.341 3.739 -0.2948 -3.3635 -0.5027 23PRO CB 33 9.224 5.426 3.723 0.3405 0.1393 0.7677 23PRO HB1 34 9.259 5.490 3.638 -1.0735 0.1733 0.1758 23PRO HB2 35 9.171 5.494 3.793 0.8335 1.2151 0.1393 23PRO CG 36 9.131 5.313 3.672 1.1285 0.4409 0.3812 23PRO HG1 37 9.028 5.348 3.651 1.5740 1.3484 -0.3942 23PRO HG2 38 9.176 5.280 3.576 -2.3694 1.9885 -1.9996 23PRO C 39 9.371 5.422 3.937 0.0521 0.3019 0.9006 23PRO O 40 9.283 5.447 4.017 0.0606 0.4752 0.7775 24LEU N 41 9.497 5.460 3.964 -0.3810 -0.4528 0.1255 24LEU HN 42 9.570 5.446 3.896 -0.8522 1.6489 -0.8980 24LEU CA 43 9.548 5.518 4.087 -0.3438 -0.0945 0.0711 24LEU HA 44 9.529 5.441 4.160 0.9431 -0.0392 0.5004 24LEU CB 45 9.701 5.542 4.076 0.4855 0.1475 -0.5559 24LEU HB1 46 9.715 5.596 3.980 -1.0963 1.7996 0.0794 24LEU HB2 47 9.738 5.438 4.063 -0.0221 0.2450 -3.4014 24LEU CG 48 9.776 5.611 4.190 0.3593 -0.4519 -0.3562 24LEU HG 49 9.733 5.713 4.199 0.1545 -0.6847 1.7210 24LEU CD1 50 9.763 5.518 4.313 0.4310 0.7204 0.5893 24LEU HD11 51 9.791 5.566 4.409 0.0063 1.1010 0.5273 24LEU HD12 52 9.825 5.427 4.295 -1.4872 -0.6812 0.6920 24LEU HD13 53 9.660 5.477 4.325 -0.2827 1.5485 -1.9777 24LEU CD2 54 9.933 5.633 4.151 0.3928 0.4695 0.8960 24LEU HD21 55 9.938 5.731 4.099 2.3470 0.8747 1.7668 24LEU HD22 56 9.977 5.564 4.076 -0.5242 2.0489 -1.2129 24LEU HD23 57 9.998 5.645 4.240 2.0423 -0.5315 -0.1239 24LEU C 58 9.474 5.651 4.123 0.6996 -0.1361 0.6243 24LEU O 59 9.422 5.679 4.229 -0.1658 -0.1435 0.7133 25PHE N 60 9.462 5.740 4.022 -0.5191 -0.2231 0.2680 25PHE HN 61 9.505 5.726 3.934 -1.1041 1.5467 -0.3360 25PHE CA 62 9.358 5.838 4.006 -0.0200 0.4431 -0.9036 25PHE HA 63 9.279 5.820 4.077 -0.1842 1.0168 -0.9324 25PHE CB 64 9.411 5.983 4.022 0.1611 0.0144 0.5997 25PHE HB1 65 9.446 5.993 4.127 2.2988 -0.7300 0.0100 25PHE HB2 66 9.332 6.055 3.991 2.1722 1.4452 -1.5147 25PHE CG 67 9.544 6.012 3.947 0.0243 0.3701 0.0151 25PHE CD1 68 9.542 6.088 3.832 0.6491 -0.2493 -0.0207 25PHE HD1 69 9.450 6.128 3.791 0.1219 0.2316 1.5460 25PHE CE1 70 9.652 6.107 3.751 0.5480 -0.2825 -0.0823 25PHE HE1 71 9.641 6.158 3.657 0.1273 0.8252 0.5549 25PHE CZ 72 9.775 6.052 3.786 -0.5080 0.6307 0.4585 25PHE HZ 73 9.845 6.041 3.704 -2.1597 -3.9201 -0.6972 25PHE CD2 74 9.670 5.954 3.983 -0.0819 -0.2661 0.7790 25PHE HD2 75 9.665 5.886 4.067 -1.0201 0.0550 1.0061 25PHE CE2 76 9.783 5.979 3.898 -0.5475 -0.1290 -0.3792 25PHE HE2 77 9.878 5.938 3.930 -0.3567 1.7609 1.7986 25PHE C 78 9.291 5.825 3.875 -0.5728 -0.0880 0.9312 25PHE O 79 9.358 5.783 3.780 0.4292 0.0680 0.4181 26ASP N 80 9.162 5.854 3.869 -0.6789 -0.3558 0.3674 26ASP HN 81 9.110 5.878 3.950 1.3212 2.2255 1.0014 26ASP CA 82 9.081 5.848 3.755 0.0408 0.3531 0.2647 26ASP HA 83 9.118 5.772 3.688 -1.5936 -1.1587 0.9974 26ASP CB 84 8.935 5.803 3.800 -0.3243 -0.7636 -0.9857 26ASP HB1 85 8.879 5.888 3.843 0.1303 -0.9450 -0.0262 26ASP HB2 86 8.943 5.723 3.876 -1.0985 0.7646 0.7618 26ASP CG 87 8.834 5.758 3.693 -0.5544 -0.3370 -0.6445 26ASP OD1 88 8.716 5.741 3.737 -0.0868 -0.3105 0.4357 26ASP OD2 89 8.870 5.739 3.573 0.1596 -0.2684 -0.0876 26ASP C 90 9.086 5.990 3.687 -0.4828 -0.2387 0.0720 26ASP O 91 9.140 6.086 3.742 0.0452 0.0339 -0.3784 27VAL N 92 9.029 6.005 3.564 0.3851 0.0247 -0.3405 27VAL HN 93 8.992 5.929 3.512 2.1220 -1.6296 0.6949 27VAL CA 94 9.026 6.135 3.497 -0.3541 -0.3499 -0.1767 27VAL HA 95 9.125 6.177 3.491 -0.9741 1.2369 0.3304 27VAL CB 96 8.986 6.124 3.353 -0.2828 -1.0184 -0.1339 27VAL HB 97 8.982 6.221 3.298 -0.3697 -1.1945 -0.4425 27VAL CG1 98 9.092 6.042 3.283 -0.0714 0.4041 -0.7668 27VAL HG11 99 9.195 6.085 3.279 0.9304 -1.8799 -1.9102 27VAL HG12 100 9.058 6.025 3.179 -0.9902 -0.7028 -0.3027 27VAL HG13 101 9.105 5.948 3.342 -0.7021 0.4439 -0.5564 27VAL CG2 102 8.847 6.063 3.335 0.7986 -0.2389 0.0427 27VAL HG21 103 8.847 5.959 3.373 -0.8404 0.0335 0.8980 27VAL HG22 104 8.818 6.054 3.228 -0.1456 0.3276 0.2413 27VAL HG23 105 8.768 6.126 3.382 0.0067 -0.3594 -1.0840 27VAL C 106 8.931 6.239 3.561 0.3915 0.2353 0.6856 27VAL O 107 8.949 6.357 3.531 0.1240 -0.2406 0.4282 28GLY N 108 8.847 6.194 3.662 -0.4434 -0.5243 -0.0490 28GLY HN 109 8.827 6.097 3.675 -0.7776 -0.4284 0.1700 28GLY CA 110 8.757 6.287 3.732 -0.2428 0.6667 -0.0779 28GLY HA1 111 8.673 6.236 3.776 -0.2334 1.1440 0.5184 28GLY HA2 112 8.723 6.360 3.660 -0.7528 -0.9257 -1.5129 28GLY C 113 8.827 6.359 3.844 0.5578 0.1689 0.5453 28GLY O 114 8.767 6.453 3.897 -0.0229 0.4357 0.5473 29GLU N 115 8.957 6.328 3.867 -0.4427 -1.3973 -0.0349 29GLU HN 116 9.002 6.244 3.838 2.1288 -0.1462 0.0966 29GLU CA 117 9.041 6.396 3.970 -0.0160 -1.0729 0.1789 29GLU HA 118 8.995 6.443 4.055 -0.1569 -0.0916 -0.4178 29GLU CB 119 9.158 6.310 4.018 0.1666 -0.2209 0.1717 29GLU HB1 120 9.247 6.374 4.041 -1.0099 0.9356 1.7943 29GLU HB2 121 9.202 6.253 3.934 0.2667 0.4375 -0.2328 29GLU CG 122 9.123 6.212 4.129 0.3494 0.0830 -0.1243 29GLU HG1 123 9.099 6.273 4.219 1.2677 -0.1207 0.2639 29GLU HG2 124 9.211 6.147 4.145 -0.0566 -1.4447 -3.2939 29GLU CD 125 9.006 6.111 4.111 -0.0385 0.1682 0.2960 29GLU OE1 126 9.025 5.989 4.090 -0.3526 0.0395 0.3128 29GLU OE2 127 8.892 6.168 4.137 -0.1535 0.1362 0.4938 29GLU C 128 9.101 6.518 3.901 0.5260 -0.2079 0.8199 29GLU O 129 9.140 6.617 3.959 0.2088 0.4783 -0.0590 30LEU N 130 9.102 6.514 3.768 -0.0928 -0.5942 0.3985 30LEU HN 131 9.061 6.433 3.727 -1.0519 -1.9069 3.6425 30LEU CA 132 9.171 6.613 3.689 -0.1825 -0.4910 0.5089 30LEU HA 133 9.246 6.663 3.748 0.2208 -0.2096 -0.2286 30LEU CB 134 9.237 6.543 3.568 -0.2008 -0.3128 0.4181 30LEU HB1 135 9.314 6.611 3.524 -1.8851 -0.2730 -2.7412 30LEU HB2 136 9.155 6.533 3.494 -0.1022 0.3714 0.2040 30LEU CG 137 9.306 6.408 3.606 0.7954 -0.2704 0.2936 30LEU HG 138 9.238 6.329 3.644 0.5526 0.4396 1.3757 30LEU CD1 139 9.358 6.348 3.476 0.2208 -0.1626 -0.2382 30LEU HD11 140 9.275 6.345 3.403 0.8629 0.8928 -1.0284 30LEU HD12 141 9.386 6.242 3.495 -0.2222 -0.1165 0.7459 30LEU HD13 142 9.444 6.405 3.436 -1.2695 2.0542 -0.4594 30LEU CD2 143 9.421 6.420 3.706 -0.1442 0.2231 -0.6781 30LEU HD21 144 9.380 6.458 3.802 -1.4183 1.6579 -1.7313 30LEU HD22 145 9.498 6.492 3.669 -0.9501 1.6995 0.4125 30LEU HD23 146 9.468 6.321 3.722 1.7013 1.1508 0.0398 30LEU C 147 9.062 6.719 3.655 -0.4158 -0.2855 -0.0118 30LEU O 148 9.075 6.799 3.563 -0.5225 -0.1835 -0.3783 31LYS N 149 8.946 6.725 3.738 -0.1581 0.2565 0.2018 31LYS HN 150 8.941 6.660 3.814 0.3327 1.1334 1.0022 31LYS CA 151 8.828 6.811 3.715 -0.2493 -0.6923 -0.3375 31LYS HA 152 8.854 6.882 3.637 -0.7043 -2.5921 -2.3001 31LYS CB 153 8.706 6.737 3.680 0.1858 -0.4688 0.6732 31LYS HB1 154 8.620 6.802 3.654 1.3287 0.7087 -0.2300 31LYS HB2 155 8.668 6.675 3.765 2.6147 -1.6041 1.0134 31LYS CG 156 8.728 6.635 3.564 0.5615 -0.2328 -0.0301 31LYS HG1 157 8.640 6.570 3.549 0.3563 -0.1999 0.9632 31LYS HG2 158 8.812 6.566 3.588 -0.2664 -1.9713 -1.8263 31LYS CD 159 8.752 6.711 3.431 0.0179 -0.8120 1.1059 31LYS HD1 160 8.829 6.787 3.456 -0.1357 -0.9378 2.0265 31LYS HD2 161 8.659 6.770 3.419 -0.8373 -1.6803 2.9235 31LYS CE 162 8.800 6.634 3.313 0.3211 0.0891 0.2409 31LYS HE1 163 8.899 6.595 3.345 0.5555 0.2016 -0.3318 31LYS HE2 164 8.809 6.696 3.221 0.3222 -0.9452 -0.4822 31LYS NZ 165 8.706 6.532 3.288 0.2844 -0.0272 -0.3674 31LYS HZ1 166 8.607 6.563 3.282 0.0089 -0.6044 0.8884 31LYS HZ2 167 8.707 6.462 3.365 -1.9977 0.9262 0.6096 31LYS HZ3 168 8.736 6.480 3.203 -0.4406 0.8037 -1.1484 31LYS C 169 8.801 6.893 3.842 -0.4573 -0.0283 -0.1630 31LYS O 170 8.702 6.872 3.914 -0.3206 -0.0770 0.3242 32LEU N 171 8.897 6.975 3.869 -0.5909 -0.0775 0.0935 32LEU HN 172 8.965 6.972 3.797 0.0899 -0.9108 0.7520 32LEU CA 173 8.927 7.058 3.981 0.2927 0.0250 0.1430 32LEU HA 174 8.957 6.992 4.061 0.5438 -0.0452 -0.0075 32LEU CB 175 9.045 7.160 3.955 -0.0668 1.2239 0.5399 32LEU HB1 176 9.083 7.207 4.048 0.5268 0.1007 0.8887 32LEU HB2 177 9.010 7.234 3.880 0.0887 0.6992 -0.0656 32LEU CG 178 9.171 7.086 3.893 0.0270 -0.2914 -0.1017 32LEU HG 179 9.146 7.038 3.796 -0.5586 1.5434 -0.8934 32LEU CD1 180 9.277 7.184 3.854 0.2304 -0.3066 -0.5816 32LEU HD11 181 9.357 7.132 3.796 0.7335 0.7722 -0.8727 32LEU HD12 182 9.319 7.248 3.934 0.8791 -2.2015 0.6609 32LEU HD13 183 9.221 7.253 3.788 0.6621 -0.4361 -1.0950 32LEU CD2 184 9.215 6.977 3.993 0.1818 -0.2031 -0.1030 32LEU HD21 185 9.250 7.025 4.087 1.0129 -1.5804 0.3191 32LEU HD22 186 9.299 6.917 3.952 -0.8242 -2.0458 0.3903 32LEU HD23 187 9.137 6.898 3.997 -1.3287 1.2146 -0.4122 32LEU C 188 8.806 7.140 4.049 -0.2116 -0.6942 0.7921 32LEU O 189 8.781 7.121 4.167 -0.2349 -0.3221 -0.1796 33TRP N 190 8.734 7.225 3.970 -0.0880 0.3020 -0.1119 33TRP HN 191 8.746 7.232 3.871 -0.2155 -0.0703 -0.1555 33TRP CA 192 8.618 7.302 4.019 -0.8720 0.3566 -0.7930 33TRP HA 193 8.651 7.368 4.097 -1.5190 0.9376 -1.0027 33TRP CB 194 8.561 7.372 3.893 0.1514 -0.5043 -0.0774 33TRP HB1 195 8.551 7.303 3.807 1.4120 1.2293 -1.6954 33TRP HB2 196 8.635 7.431 3.836 -1.2225 -0.0744 -1.4793 33TRP CG 197 8.441 7.459 3.908 0.4495 -0.0393 0.0373 33TRP CD1 198 8.449 7.587 3.945 -0.0028 -0.1490 -0.6337 33TRP HD1 199 8.537 7.648 3.964 -0.7042 0.6737 0.0476 33TRP NE1 200 8.322 7.634 3.969 -0.1334 -0.2986 0.3113 33TRP HE1 201 8.296 7.723 3.999 -1.6367 -0.9873 1.2128 33TRP CE2 202 8.230 7.539 3.939 -0.1428 -0.1242 -0.5416 33TRP CD2 203 8.305 7.428 3.896 -1.0079 0.0850 0.5038 33TRP CE3 204 8.232 7.314 3.848 0.2166 0.2663 0.3887 33TRP HE3 205 8.284 7.228 3.808 1.4495 2.3453 -2.9288 33TRP CZ3 206 8.094 7.320 3.846 -0.5298 0.2702 0.3770 33TRP HZ3 207 8.040 7.237 3.803 1.6317 -0.1448 -1.7008 33TRP CZ2 208 8.094 7.548 3.938 -0.4294 -0.2285 -0.2433 33TRP HZ2 209 8.033 7.632 3.966 -0.0042 -0.6098 1.9734 33TRP CH2 210 8.029 7.437 3.890 -0.1352 -0.3928 0.3833 33TRP HH2 211 7.921 7.434 3.887 -0.1010 -1.1834 -0.4928 33TRP C 212 8.520 7.207 4.081 0.9568 0.5014 0.3020 33TRP O 213 8.499 7.214 4.199 0.5108 0.7864 0.0670 34SER N 214 8.457 7.111 4.009 0.2640 -0.0723 0.3519 34SER HN 215 8.469 7.112 3.910 -3.1721 2.5662 -0.2478 34SER CA 216 8.364 7.018 4.074 -0.3228 -1.0838 -0.5690 34SER HA 217 8.286 7.080 4.117 1.5529 -0.7991 2.7642 34SER CB 218 8.290 6.921 3.983 -0.0270 -0.0997 -0.3964 34SER HB1 219 8.239 6.842 4.042 0.5324 1.3387 2.1897 34SER HB2 220 8.370 6.874 3.922 1.1871 0.9702 0.3275 34SER OG 221 8.185 6.988 3.905 -1.1866 -0.0124 -0.0564 34SER HG1 222 8.208 6.966 3.815 0.6216 1.4543 -0.0085 34SER C 223 8.429 6.934 4.184 -0.0580 0.0859 0.4860 34SER O 224 8.372 6.900 4.284 0.5071 -0.2174 -0.1120 35PHE N 225 8.553 6.887 4.166 -0.5293 0.0003 0.3404 35PHE HN 226 8.598 6.925 4.086 -0.6625 -0.4420 0.0516 35PHE CA 227 8.627 6.802 4.266 -0.0752 0.0091 0.1548 35PHE HA 228 8.566 6.713 4.269 -1.9212 1.0153 -2.9873 35PHE CB 229 8.767 6.766 4.207 0.5500 -0.2227 -0.1039 35PHE HB1 230 8.827 6.860 4.216 -0.5790 0.3611 1.9494 35PHE HB2 231 8.771 6.724 4.105 -0.5288 0.9264 -0.6506 35PHE CG 232 8.842 6.660 4.293 -0.2848 -0.7474 0.5837 35PHE CD1 233 8.792 6.593 4.405 -0.4870 -0.0780 -0.5555 35PHE HD1 234 8.688 6.607 4.431 -0.8579 -0.2237 -1.9072 35PHE CE1 235 8.868 6.500 4.482 -0.9130 -1.0835 0.3202 35PHE HE1 236 8.827 6.444 4.565 -2.2570 1.0512 1.1908 35PHE CZ 237 9.008 6.484 4.450 -0.3039 0.4736 -0.2561 35PHE HZ 238 9.075 6.423 4.509 0.9982 0.2167 -1.9211 35PHE CD2 239 8.980 6.632 4.261 -0.0150 -0.2365 -0.0927 35PHE HD2 240 9.022 6.688 4.178 -0.5878 -1.2120 -1.0648 35PHE CE2 241 9.060 6.547 4.339 -0.3428 -0.1400 0.7434 35PHE HE2 242 9.165 6.541 4.317 -0.6529 0.0666 -0.8891 35PHE C 243 8.651 6.868 4.405 0.2456 -0.1811 -0.1403 35PHE O 244 8.620 6.807 4.507 -0.2582 -0.0891 -0.2854 36PHE N 245 8.705 6.995 4.410 0.4666 0.6548 0.3630 36PHE HN 246 8.736 7.033 4.323 -0.6998 1.5177 0.2960 36PHE CA 247 8.718 7.078 4.525 -0.4387 -0.2799 0.0712 36PHE HA 248 8.763 7.024 4.606 -0.6008 -1.2555 -0.4695 36PHE CB 249 8.803 7.207 4.492 -0.1737 -0.6264 -0.2247 36PHE HB1 250 8.799 7.266 4.586 0.4686 -1.3288 0.2574 36PHE HB2 251 8.751 7.271 4.417 -2.2561 -0.0333 1.6208 36PHE CG 252 8.948 7.183 4.455 0.0581 0.1778 -0.1546 36PHE CD1 253 9.015 7.076 4.497 -0.2426 0.1314 -0.9089 36PHE HD1 254 8.964 7.007 4.563 -0.0175 0.9013 0.0865 36PHE CE1 255 9.141 7.035 4.443 -0.2286 0.3044 0.3981 36PHE HE1 256 9.190 6.945 4.476 1.3895 0.5091 -1.2546 36PHE CZ 257 9.202 7.123 4.354 0.2185 0.7934 -0.6735 36PHE HZ 258 9.303 7.100 4.325 1.3322 4.5286 -0.1671 36PHE CD2 259 9.009 7.269 4.359 0.3536 0.0091 0.0810 36PHE HD2 260 8.952 7.354 4.325 1.9829 0.9310 -0.4667 36PHE CE2 261 9.135 7.237 4.311 0.6302 0.0545 0.3373 36PHE HE2 262 9.192 7.302 4.247 0.6665 0.1673 0.4826 36PHE C 263 8.573 7.098 4.577 0.0450 0.0763 0.3612 36PHE O 264 8.550 7.086 4.697 -0.3098 0.6474 -0.1550 37ARG N 265 8.469 7.119 4.497 -0.1738 0.4636 0.4746 37ARG HN 266 8.486 7.131 4.399 0.0159 0.2865 0.4870 37ARG CA 267 8.331 7.131 4.554 0.1808 -0.2998 0.1180 37ARG HA 268 8.328 7.194 4.641 -1.7959 -1.4085 0.9158 37ARG CB 269 8.249 7.208 4.444 -0.0247 -0.0569 -0.4213 37ARG HB1 270 8.142 7.202 4.472 0.1137 -1.3501 -0.0992 37ARG HB2 271 8.268 7.163 4.344 -4.3014 -2.0166 -0.5544 37ARG CG 272 8.293 7.359 4.437 0.7107 0.6473 0.1161 37ARG HG1 273 8.402 7.374 4.455 1.3064 -0.5631 -2.0482 37ARG HG2 274 8.241 7.421 4.513 1.8565 3.2800 -1.1228 37ARG CD 275 8.260 7.439 4.301 -0.1967 1.0049 0.4955 37ARG HD1 276 8.151 7.455 4.292 -0.2186 0.2178 -0.8922 37ARG HD2 277 8.290 7.388 4.207 -0.7787 0.5561 0.5440 37ARG NE 278 8.321 7.576 4.310 -0.2798 0.1144 0.4833 37ARG HE 279 8.263 7.657 4.308 -1.6469 -0.7996 0.9801 37ARG CZ 280 8.445 7.599 4.277 -0.2950 -0.5314 -0.0167 37ARG NH1 281 8.487 7.722 4.289 -0.6765 -0.5378 -0.7894 37ARG HH11 282 8.430 7.796 4.324 0.4984 0.6248 -1.2608 37ARG HH12 283 8.585 7.742 4.287 0.0725 -3.0810 2.1736 37ARG NH2 284 8.536 7.501 4.284 0.5664 0.4364 0.2974 37ARG HH21 285 8.489 7.413 4.280 -0.2916 0.9331 -1.5073 37ARG HH22 286 8.635 7.512 4.291 0.7175 -0.7906 0.3455 37ARG C 287 8.280 7.000 4.605 -0.1924 0.0364 -0.8395 37ARG O 288 8.212 6.993 4.707 -0.2768 -1.5677 -0.3085 38ALA N 289 8.328 6.886 4.553 1.0685 0.3416 0.1240 38ALA HN 290 8.362 6.882 4.459 0.0087 -3.5915 -0.2658 38ALA CA 291 8.291 6.753 4.607 0.2568 0.1216 0.2442 38ALA HA 292 8.183 6.744 4.608 0.3746 -1.5940 0.7734 38ALA CB 293 8.355 6.643 4.517 0.4604 0.2475 0.2981 38ALA HB1 294 8.466 6.648 4.520 0.4154 0.8910 1.7815 38ALA HB2 295 8.312 6.653 4.415 -2.1672 -1.3944 1.1432 38ALA HB3 296 8.328 6.543 4.559 -0.1356 0.0311 -0.5613 38ALA C 297 8.359 6.727 4.742 0.4065 -0.0152 -0.4774 38ALA O 298 8.300 6.667 4.830 0.4905 -0.7929 -0.0216 39LEU N 299 8.475 6.777 4.767 -0.1493 -0.0294 0.2018 39LEU HN 300 8.515 6.810 4.682 -0.9345 0.4859 0.0191 39LEU CA 301 8.545 6.781 4.895 -0.0185 0.1246 0.2815 39LEU HA 302 8.528 6.681 4.931 -1.6353 0.6036 0.9494 39LEU CB 303 8.697 6.808 4.879 0.5137 -0.2933 0.1977 39LEU HB1 304 8.735 6.839 4.979 1.4906 -0.0052 -0.2555 39LEU HB2 305 8.705 6.896 4.811 1.0678 -1.3146 -1.0922 39LEU CG 306 8.784 6.699 4.826 -0.3626 0.0592 -0.0072 39LEU HG 307 8.779 6.698 4.715 -1.7845 1.3602 0.0112 39LEU CD1 308 8.936 6.726 4.850 -0.1892 -0.2727 0.0567 39LEU HD11 309 8.999 6.638 4.823 2.6041 2.4205 -3.0147 39LEU HD12 310 8.947 6.752 4.957 1.7964 -0.9249 0.0592 39LEU HD13 311 8.977 6.812 4.792 -0.8435 1.3032 1.8484 39LEU CD2 312 8.750 6.563 4.877 -0.3781 0.0686 -0.3281 39LEU HD21 313 8.646 6.531 4.854 -0.2911 -0.6968 0.3242 39LEU HD22 314 8.755 6.566 4.988 1.2017 -0.2698 -0.3608 39LEU HD23 315 8.820 6.485 4.840 -0.7491 -1.4393 1.9563 39LEU C 316 8.483 6.872 4.990 -0.5437 0.2832 -0.0393 39LEU O 317 8.472 6.833 5.106 -0.2258 0.5412 0.1260 40ILE N 318 8.435 6.991 4.946 0.0389 -0.1878 0.3192 40ILE HN 319 8.439 7.015 4.849 -2.3912 0.8435 0.4144 40ILE CA 320 8.359 7.081 5.035 0.2996 0.3555 -0.1567 40ILE HA 321 8.422 7.094 5.122 -0.6007 2.9127 0.1798 40ILE CB 322 8.337 7.222 4.971 -0.5984 0.5434 -0.5824 40ILE HB 323 8.300 7.205 4.868 -0.7301 0.5856 -0.5431 40ILE CG2 324 8.239 7.307 5.061 0.1184 -0.2456 0.4404 40ILE HG21 325 8.131 7.285 5.051 0.3021 -0.5353 -1.1722 40ILE HG22 326 8.236 7.412 5.025 0.4758 -0.5219 -0.4281 40ILE HG23 327 8.269 7.303 5.168 1.4223 -0.7191 0.0850 40ILE CG1 328 8.470 7.295 4.967 -0.4899 0.2921 0.4510 40ILE HG11 329 8.549 7.231 4.920 -2.7645 -1.7245 -0.8636 40ILE HG12 330 8.504 7.319 5.070 -3.9093 -0.6770 1.9554 40ILE CD 331 8.481 7.413 4.870 0.1091 -0.4455 0.5902 40ILE HD1 332 8.587 7.444 4.864 -0.0922 0.0563 -0.4663 40ILE HD2 333 8.426 7.500 4.911 1.0905 0.3357 0.2868 40ILE HD3 334 8.444 7.366 4.776 2.8459 -2.3898 0.3805 40ILE C 335 8.227 7.025 5.082 -0.0365 0.8093 -0.0857 40ILE O 336 8.199 7.029 5.202 0.4777 0.3047 0.4133 41ALA N 337 8.151 6.959 4.989 -0.4125 -0.1020 0.1097 41ALA HN 338 8.172 6.957 4.891 -0.6917 -0.0444 0.0481 41ALA CA 339 8.026 6.895 5.025 -0.3430 -0.3929 -0.2652 41ALA HA 340 7.963 6.975 5.061 -1.0019 -0.1657 -1.8309 41ALA CB 341 7.970 6.857 4.896 0.1962 0.5884 -0.1055 41ALA HB1 342 7.871 6.808 4.898 -1.5676 3.8126 -1.3875 41ALA HB2 343 8.034 6.783 4.843 -0.7012 -0.5043 0.3221 41ALA HB3 344 7.960 6.942 4.824 -0.2715 -0.2744 -1.0875 41ALA C 345 8.041 6.783 5.131 -0.4607 0.1772 0.5165 41ALA O 346 7.966 6.779 5.227 -0.0919 0.2572 0.3093 42GLU N 347 8.137 6.693 5.116 -0.4809 0.4680 0.0231 42GLU HN 348 8.200 6.691 5.039 1.4785 1.3510 1.5222 42GLU CA 349 8.162 6.594 5.220 0.9040 -0.5838 -0.3488 42GLU HA 350 8.067 6.544 5.232 -0.8932 1.9004 -2.9118 42GLU CB 351 8.272 6.495 5.202 -1.1042 0.9539 0.2373 42GLU HB1 352 8.276 6.423 5.286 4.0653 0.5794 0.0105 42GLU HB2 353 8.368 6.551 5.197 -1.2702 1.2129 -0.1414 42GLU CG 354 8.265 6.396 5.076 0.0139 -0.0408 -0.1478 42GLU HG1 355 8.358 6.336 5.069 0.2318 0.2685 0.0516 42GLU HG2 356 8.251 6.459 4.985 2.5631 2.3037 0.9263 42GLU CD 357 8.152 6.297 5.085 0.5716 -0.3315 -0.6659 42GLU OE1 358 8.140 6.236 5.192 -0.1111 0.4944 0.4551 42GLU OE2 359 8.077 6.271 4.988 0.5443 -0.2152 0.4052 42GLU C 360 8.196 6.667 5.352 -0.5509 0.3200 -0.3867 42GLU O 361 8.149 6.627 5.459 0.0204 0.1691 -0.1305 43PHE N 362 8.288 6.766 5.352 0.2523 0.5780 0.4811 43PHE HN 363 8.332 6.791 5.266 -0.2662 1.3027 0.4175 43PHE CA 364 8.330 6.846 5.464 0.0333 0.0395 -0.6085 43PHE HA 365 8.388 6.779 5.527 3.0283 -0.6009 -3.7265 43PHE CB 366 8.438 6.955 5.419 0.3665 -0.2428 0.6240 43PHE HB1 367 8.400 6.999 5.324 2.0744 1.7976 0.8302 43PHE HB2 368 8.534 6.902 5.400 1.1227 0.9817 0.9253 43PHE CG 369 8.465 7.068 5.513 -0.0394 -0.0216 0.9208 43PHE CD1 370 8.524 7.039 5.636 -0.0394 -0.1413 -0.2596 43PHE HD1 371 8.545 6.936 5.659 1.7194 0.6247 1.9327 43PHE CE1 372 8.542 7.151 5.722 -0.4419 0.3584 0.1467 43PHE HE1 373 8.583 7.131 5.820 1.4329 2.6849 -0.0917 43PHE CZ 374 8.506 7.280 5.686 -0.5302 0.2004 -0.6946 43PHE HZ 375 8.540 7.361 5.749 -1.7765 0.1547 0.0692 43PHE CD2 376 8.437 7.200 5.473 -0.3549 -0.1170 -0.2355 43PHE HD2 377 8.389 7.217 5.378 -1.7737 0.2147 0.5165 43PHE CE2 378 8.454 7.306 5.561 0.1379 -0.2980 0.4330 43PHE HE2 379 8.427 7.405 5.528 1.0986 -0.8436 -2.2961 43PHE C 380 8.211 6.912 5.545 0.2381 -0.5692 0.3268 43PHE O 381 8.198 6.889 5.663 0.5081 -0.5040 0.0427 44ILE N 382 8.120 6.989 5.482 0.0260 0.5386 -0.2218 44ILE HN 383 8.144 6.998 5.386 0.1074 0.6011 -0.1951 44ILE CA 384 8.005 7.037 5.540 0.2588 0.2674 -0.2529 44ILE HA 385 8.024 7.103 5.624 -0.3607 0.9152 -0.6014 44ILE CB 386 7.942 7.136 5.437 -0.1809 -0.0579 -0.3818 44ILE HB 387 7.922 7.080 5.343 0.7476 0.7119 -1.0523 44ILE CG2 388 7.804 7.195 5.486 -1.0863 0.4595 -0.3932 44ILE HG21 389 7.823 7.234 5.588 0.9340 0.9988 -0.9321 44ILE HG22 390 7.728 7.114 5.483 -0.4863 -0.1206 -0.1280 44ILE HG23 391 7.775 7.283 5.424 -0.3606 0.5751 -0.5848 44ILE CG1 392 8.038 7.258 5.415 -0.6682 0.7182 0.1183 44ILE HG11 393 7.988 7.324 5.341 -0.7641 -0.8771 -1.2858 44ILE HG12 394 8.131 7.228 5.362 -0.6554 1.3524 -0.2304 44ILE CD 395 8.098 7.336 5.531 0.4069 -0.0243 -0.7386 44ILE HD1 396 8.125 7.437 5.493 -1.0191 0.9989 0.8498 44ILE HD2 397 8.189 7.294 5.579 -0.5551 0.2412 1.4505 44ILE HD3 398 8.019 7.353 5.607 -0.6298 0.3336 -1.8688 44ILE C 399 7.907 6.924 5.583 0.3925 -0.8667 0.2366 44ILE O 400 7.845 6.938 5.687 -0.1529 0.7624 -0.2226 45ALA N 401 7.883 6.815 5.507 -0.5294 -0.0656 -1.0844 45ALA HN 402 7.923 6.806 5.416 3.2647 -0.9168 0.4730 45ALA CA 403 7.791 6.710 5.554 0.2620 -0.1217 0.1135 45ALA HA 404 7.700 6.758 5.588 1.3269 -0.1957 3.4557 45ALA CB 405 7.784 6.592 5.457 0.0331 -0.1990 -0.2883 45ALA HB1 406 7.889 6.556 5.452 0.1548 -0.2642 1.8580 45ALA HB2 407 7.764 6.623 5.353 2.8122 1.1006 -0.5306 45ALA HB3 408 7.709 6.517 5.491 -0.9139 0.7646 -0.1908 45ALA C 409 7.840 6.645 5.681 -0.3513 -1.0314 -0.1216 45ALA O 410 7.758 6.625 5.770 0.2042 -0.9116 -0.5282 46THR N 411 7.969 6.616 5.703 -0.7061 0.5354 0.4833 46THR HN 412 8.038 6.649 5.639 0.5242 -0.9559 0.9726 46THR CA 413 8.032 6.563 5.822 0.1996 -0.1157 0.2514 46THR HA 414 7.971 6.476 5.838 -2.7859 1.6724 -0.5199 46THR CB 415 8.175 6.514 5.799 -0.0051 -0.4275 -0.2999 46THR HB 416 8.245 6.599 5.791 -1.6037 0.8326 -1.4797 46THR OG1 417 8.190 6.444 5.682 0.0514 0.1802 -0.0600 46THR HG1 418 8.184 6.514 5.617 -1.6427 0.3354 0.2031 46THR CG2 419 8.209 6.418 5.921 -0.0833 0.4573 0.0782 46THR HG21 420 8.181 6.456 6.022 0.9896 0.5122 0.3703 46THR HG22 421 8.316 6.389 5.927 -0.2303 0.1354 1.8053 46THR HG23 422 8.150 6.324 5.921 0.8624 -0.1765 1.3552 46THR C 423 8.021 6.666 5.935 0.5910 -0.1747 -0.4333 46THR O 424 7.974 6.634 6.046 -0.5299 0.2542 0.1873 47LEU N 425 8.048 6.797 5.912 0.4171 -0.3245 0.0470 47LEU HN 426 8.097 6.815 5.827 1.5506 -3.9742 -0.2473 47LEU CA 427 8.010 6.904 6.009 -0.1589 0.0219 -0.0773 47LEU HA 428 8.073 6.904 6.096 0.8977 -0.7855 -0.8189 47LEU CB 429 8.039 7.037 5.933 0.9675 -0.0651 -0.3520 47LEU HB1 430 7.986 7.032 5.836 -0.0917 1.3077 0.1206 47LEU HB2 431 8.149 7.038 5.919 1.1005 -0.7293 0.4833 47LEU CG 432 7.994 7.174 5.991 0.3659 -0.3061 0.6671 47LEU HG 433 7.890 7.157 6.029 0.5083 -1.4862 0.5740 47LEU CD1 434 8.089 7.229 6.099 0.5142 0.3658 0.4710 47LEU HD11 435 8.039 7.322 6.132 1.2363 -0.2589 3.6435 47LEU HD12 436 8.193 7.247 6.065 0.2569 1.2002 0.1044 47LEU HD13 437 8.095 7.167 6.191 0.3448 -1.0367 -0.4337 47LEU CD2 438 7.976 7.286 5.886 0.6070 0.2773 0.8191 47LEU HD21 439 8.059 7.297 5.813 -1.2961 -1.5188 -1.8143 47LEU HD22 440 7.947 7.385 5.928 -0.3910 1.1562 -1.7256 47LEU HD23 441 7.885 7.256 5.830 0.4426 1.7479 0.2474 47LEU C 442 7.869 6.900 6.057 0.5672 -0.2249 0.0726 47LEU O 443 7.849 6.884 6.176 0.4450 0.2769 -0.2866 48LEU N 444 7.769 6.915 5.967 -0.4284 0.3981 0.2153 48LEU HN 445 7.781 6.920 5.868 -2.4126 -0.7801 -0.1157 48LEU CA 446 7.635 6.927 6.005 0.3717 -0.2637 -0.3658 48LEU HA 447 7.624 7.004 6.079 -0.3866 -1.2199 0.5437 48LEU CB 448 7.541 6.942 5.890 0.0246 -0.5148 -0.6079 48LEU HB1 449 7.435 6.945 5.925 0.3867 -3.3500 1.0170 48LEU HB2 450 7.538 6.847 5.833 -0.8651 -0.4566 -0.6838 48LEU CG 451 7.567 7.058 5.792 -0.0851 0.1110 -0.5542 48LEU HG 452 7.660 7.065 5.732 -0.5113 -1.7678 -1.4864 48LEU CD1 453 7.460 7.062 5.681 0.4622 -0.3289 -0.3006 48LEU HD11 454 7.437 7.164 5.646 -0.0847 0.3621 1.9341 48LEU HD12 455 7.364 7.024 5.721 1.7878 -1.2849 2.1743 48LEU HD13 456 7.497 7.003 5.594 0.9337 2.0010 -1.7557 48LEU CD2 457 7.559 7.185 5.868 0.3622 0.4028 -0.1951 48LEU HD21 458 7.567 7.273 5.801 -1.6152 1.0001 0.2733 48LEU HD22 459 7.628 7.194 5.955 1.2853 0.0419 -0.8797 48LEU HD23 460 7.458 7.188 5.914 -0.3783 0.4477 -1.7506 48LEU C 461 7.585 6.804 6.085 -0.0097 -1.0436 -0.1430 48LEU O 462 7.527 6.817 6.188 0.2737 0.5269 0.1011 49PHE N 463 7.611 6.682 6.038 0.1920 0.7235 -0.6501 49PHE HN 464 7.663 6.664 5.955 1.7024 0.4729 0.2963 49PHE CA 465 7.593 6.553 6.108 0.3723 -0.1096 0.2035 49PHE HA 466 7.486 6.541 6.120 0.2142 0.0518 -0.8909 49PHE CB 467 7.660 6.445 6.024 -0.1522 -0.0299 0.5122 49PHE HB1 468 7.762 6.472 5.990 -0.7272 0.7775 -0.6489 49PHE HB2 469 7.587 6.431 5.941 -1.2138 -0.1490 1.4452 49PHE CG 470 7.665 6.305 6.084 0.2829 -0.5727 0.1173 49PHE CD1 471 7.557 6.241 6.140 0.3542 -0.7626 0.1358 49PHE HD1 472 7.466 6.298 6.148 1.0912 0.8967 -2.2424 49PHE CE1 473 7.558 6.109 6.166 -0.3014 -0.2517 0.1106 49PHE HE1 474 7.469 6.056 6.200 -1.2304 1.5816 0.6453 49PHE CZ 475 7.679 6.035 6.159 -0.0625 -0.2166 -0.3220 49PHE HZ 476 7.682 5.931 6.188 0.2036 -0.0243 0.3623 49PHE CD2 477 7.780 6.232 6.053 -0.0744 0.4883 0.2422 49PHE HD2 478 7.862 6.278 6.000 -0.4720 0.6586 -0.2329 49PHE CE2 479 7.794 6.099 6.101 0.0043 0.1826 0.0998 49PHE HE2 480 7.886 6.043 6.098 1.7150 2.8063 -0.0785 49PHE C 481 7.643 6.541 6.257 -0.1935 0.5047 0.3173 49PHE O 482 7.576 6.497 6.352 -0.0102 -0.3268 -0.1511 50LEU N 483 7.766 6.576 6.287 0.4714 0.0697 -0.2258 50LEU HN 484 7.823 6.616 6.216 1.2111 -0.0576 0.2793 50LEU CA 485 7.822 6.574 6.419 0.1018 0.2967 -0.7033 50LEU HA 486 7.786 6.487 6.472 1.9840 0.6485 1.3069 50LEU CB 487 7.970 6.574 6.406 -0.9278 -0.0034 0.1990 50LEU HB1 488 8.017 6.631 6.490 0.5962 -0.3260 -0.4100 50LEU HB2 489 7.999 6.635 6.318 -1.1507 -1.9470 -1.2652 50LEU CG 490 8.040 6.437 6.390 0.5735 0.0770 -0.2287 50LEU HG 491 8.147 6.464 6.383 0.9693 -1.6881 -2.2357 50LEU CD1 492 8.013 6.353 6.520 0.4199 0.3679 0.3568 50LEU HD11 493 7.907 6.321 6.509 0.7432 -0.0472 -1.9108 50LEU HD12 494 8.016 6.419 6.610 0.0790 -0.6271 1.1268 50LEU HD13 495 8.081 6.265 6.524 0.7392 0.4371 -2.2345 50LEU CD2 496 8.008 6.352 6.264 0.7508 -0.3528 -0.1143 50LEU HD21 497 8.091 6.280 6.248 2.9077 2.3487 -2.0895 50LEU HD22 498 7.995 6.411 6.171 1.2407 0.5313 0.3655 50LEU HD23 499 7.914 6.296 6.284 -0.4305 1.3760 -0.6201 50LEU C 500 7.775 6.685 6.517 -0.3911 0.6495 -0.5071 50LEU O 501 7.764 6.654 6.636 0.5378 -0.7840 -0.3424 51TYR N 502 7.744 6.802 6.466 -0.3116 -0.1730 0.7585 51TYR HN 503 7.759 6.816 6.369 -1.0211 -1.6302 0.4077 51TYR CA 504 7.681 6.913 6.536 0.6527 -0.5276 -0.1859 51TYR HA 505 7.743 6.930 6.622 0.3339 0.5558 -0.1607 51TYR CB 506 7.671 7.052 6.443 -0.4751 0.6326 0.0523 51TYR HB1 507 7.611 7.019 6.356 -0.6275 -0.4706 0.5535 51TYR HB2 508 7.776 7.066 6.411 -0.5449 0.9197 -0.0552 51TYR CG 509 7.603 7.172 6.504 -0.3170 0.3527 0.4481 51TYR CD1 510 7.644 7.230 6.626 -0.2984 -0.2630 -0.0182 51TYR HD1 511 7.737 7.198 6.671 -0.2458 1.0425 0.8378 51TYR CE1 512 7.564 7.329 6.684 0.0416 0.2010 -0.0647 51TYR HE1 513 7.591 7.381 6.775 -1.1227 0.8774 -0.0966 51TYR CZ 514 7.436 7.356 6.627 0.5487 -0.4529 0.1917 51TYR OH 515 7.359 7.463 6.679 -0.3848 0.1074 -0.5480 51TYR HH 516 7.396 7.488 6.764 -0.8705 -0.7424 -0.0700 51TYR CD2 517 7.487 7.215 6.445 0.3040 0.1043 -0.5930 51TYR HD2 518 7.458 7.165 6.354 -2.9055 1.7701 -0.6253 51TYR CE2 519 7.401 7.308 6.507 -0.4385 0.2458 0.1922 51TYR HE2 520 7.313 7.339 6.452 0.3315 -0.3775 -1.4485 51TYR C 521 7.541 6.878 6.589 0.1803 0.0856 -0.1412 51TYR O 522 7.517 6.886 6.710 0.0974 0.1808 -0.1462 52VAL N 523 7.452 6.839 6.492 -0.0646 0.3012 0.0166 52VAL HN 524 7.477 6.834 6.396 -5.2054 1.3662 -1.7116 52VAL CA 525 7.311 6.813 6.520 0.2075 -0.6102 0.0341 52VAL HA 526 7.284 6.896 6.583 2.8836 -0.1980 0.7767 52VAL CB 527 7.222 6.800 6.385 0.4902 0.1427 -0.3236 52VAL HB 528 7.285 6.742 6.315 1.2250 -0.7379 1.0189 52VAL CG1 529 7.089 6.723 6.401 -0.4249 0.6714 0.0701 52VAL HG11 530 7.040 6.712 6.302 -0.1181 0.8475 -0.1033 52VAL HG12 531 7.015 6.781 6.460 -0.4223 -0.6060 1.4061 52VAL HG13 532 7.100 6.628 6.458 -2.0587 -0.6821 -1.7358 52VAL CG2 533 7.187 6.942 6.330 -0.3620 -0.1429 -0.0761 52VAL HG21 534 7.121 6.923 6.243 -0.8072 -0.7607 0.3882 52VAL HG22 535 7.280 7.000 6.308 0.9418 -1.8765 0.6625 52VAL HG23 536 7.134 6.992 6.414 -0.7432 -1.8864 0.7661 52VAL C 537 7.296 6.693 6.607 0.0905 0.0720 -0.1695 52VAL O 538 7.220 6.698 6.707 0.4176 -0.0426 0.4943 53THR N 539 7.373 6.584 6.578 0.3676 -0.6297 0.1692 53THR HN 540 7.439 6.584 6.503 -3.4944 1.2667 -3.7168 53THR CA 541 7.365 6.476 6.673 0.6316 -0.4527 -0.0484 53THR HA 542 7.259 6.470 6.690 0.4735 0.3021 -0.7172 53THR CB 543 7.411 6.346 6.615 -0.6792 0.1535 -0.3754 53THR HB 544 7.392 6.258 6.680 -2.4794 1.6335 1.2291 53THR OG1 545 7.554 6.334 6.584 0.2031 -0.5004 -0.0646 53THR HG1 546 7.560 6.351 6.490 1.4499 0.0283 0.0963 53THR CG2 547 7.335 6.306 6.491 -0.3831 -0.2876 -0.2710 53THR HG21 548 7.226 6.302 6.512 -0.5097 -1.8369 -1.0927 53THR HG22 549 7.367 6.209 6.447 -2.0366 0.2049 -2.7557 53THR HG23 550 7.355 6.386 6.417 -2.8682 1.0302 0.3601 53THR C 551 7.429 6.489 6.808 0.0086 -0.5028 0.0245 53THR O 552 7.376 6.449 6.913 -0.6192 -0.0803 0.1940 54VAL N 553 7.547 6.555 6.824 -0.4909 -0.2110 0.2539 54VAL HN 554 7.601 6.593 6.749 -0.6663 0.8020 0.6331 54VAL CA 555 7.612 6.569 6.961 -0.0720 0.0659 -0.0097 54VAL HA 556 7.594 6.477 7.014 1.0088 0.2094 0.6357 54VAL CB 557 7.759 6.594 6.968 0.5564 -0.2310 0.3601 54VAL HB 558 7.796 6.672 6.899 0.2040 0.3870 0.8587 54VAL CG1 559 7.801 6.606 7.115 0.0673 -1.1631 0.4298 54VAL HG11 560 7.743 6.534 7.176 0.1488 -0.6994 1.0763 54VAL HG12 561 7.789 6.709 7.154 0.8795 -0.8822 -0.0264 54VAL HG13 562 7.909 6.580 7.124 0.7146 0.7381 -1.1527 54VAL CG2 563 7.824 6.465 6.927 -0.1106 0.8902 -0.4885 54VAL HG21 564 7.808 6.384 7.001 0.8216 2.1679 1.1757 54VAL HG22 565 7.934 6.477 6.933 -0.2134 1.3582 1.1111 54VAL HG23 566 7.784 6.426 6.831 1.1003 -1.4255 -0.1223 54VAL C 567 7.541 6.662 7.049 -0.1020 0.0633 -0.3602 54VAL O 568 7.516 6.637 7.169 -0.1018 0.4717 0.4487 55ALA N 569 7.493 6.781 6.986 -0.8520 0.2574 -0.0176 55ALA HN 570 7.496 6.800 6.888 -0.2730 -2.0237 -0.4969 55ALA CA 571 7.393 6.862 7.061 -0.0557 -0.0724 0.4834 55ALA HA 572 7.447 6.880 7.153 -0.7953 -0.2888 0.9706 55ALA CB 573 7.348 6.992 6.975 0.2274 -1.3780 -0.2473 55ALA HB1 574 7.299 6.968 6.878 2.0070 -2.4516 -0.9308 55ALA HB2 575 7.441 7.043 6.943 -1.4671 2.2867 0.1677 55ALA HB3 576 7.291 7.062 7.040 0.5908 -0.3260 -1.0365 55ALA C 577 7.271 6.792 7.105 0.5332 0.3844 -0.7989 55ALA O 578 7.221 6.819 7.219 -0.1772 -0.9365 0.6915 56THR N 579 7.216 6.703 7.025 0.1389 -0.3724 0.7128 56THR HN 580 7.256 6.697 6.934 -0.9446 2.3472 -0.0401 56THR CA 581 7.110 6.616 7.062 0.1192 -0.2297 -1.1468 56THR HA 582 7.031 6.683 7.091 0.8067 1.5488 -3.1392 56THR CB 583 7.058 6.525 6.956 -0.5090 -0.6304 0.2902 56THR HB 584 7.133 6.453 6.918 -2.7124 -0.4969 -5.3303 56THR OG1 585 7.026 6.610 6.842 -0.2144 0.3534 -0.0656 56THR HG1 586 7.102 6.629 6.787 -1.3498 -0.0463 -1.8606 56THR CG2 587 6.930 6.449 6.988 0.1962 -0.2492 -0.2246 56THR HG21 588 6.841 6.516 6.993 -0.7860 -1.4579 -1.0437 56THR HG22 589 6.939 6.388 7.080 -1.8178 1.5674 1.2664 56THR HG23 590 6.924 6.377 6.904 3.0295 -0.6325 -0.2117 56THR C 591 7.135 6.519 7.179 0.4531 -0.5911 -0.8072 56THR O 592 7.045 6.509 7.266 0.1511 0.2752 -0.3222 57VAL N 593 7.247 6.454 7.187 -0.7173 -0.6413 -0.6356 57VAL HN 594 7.308 6.476 7.112 -0.3971 0.3916 -0.1026 57VAL CA 595 7.292 6.370 7.295 0.2187 0.4076 0.7672 57VAL HA 596 7.211 6.302 7.316 0.5624 0.3510 1.9923 57VAL CB 597 7.419 6.297 7.248 0.1725 0.4349 -0.5037 57VAL HB 598 7.495 6.370 7.211 3.7108 -2.7617 -0.1138 57VAL CG1 599 7.481 6.223 7.371 -0.3993 0.0685 0.2154 57VAL HG11 600 7.432 6.125 7.389 0.4701 -0.8629 -2.1279 57VAL HG12 601 7.474 6.284 7.464 -0.5138 0.1181 0.1744 57VAL HG13 602 7.588 6.201 7.351 -0.7415 -1.6180 0.1216 57VAL CG2 603 7.385 6.190 7.142 -0.4475 -0.2530 0.4496 57VAL HG21 604 7.322 6.106 7.178 -1.3200 -0.6938 -1.9477 57VAL HG22 605 7.480 6.149 7.103 0.7901 0.7565 2.2505 57VAL HG23 606 7.337 6.241 7.056 -1.8470 -2.1946 0.0142 57VAL C 607 7.311 6.451 7.418 -0.8199 -0.7353 -0.6258 57VAL O 608 7.253 6.418 7.518 -0.7060 -0.1119 -1.0132 58ILE N 609 7.398 6.553 7.414 -0.4409 -0.2359 -0.1733 58ILE HN 610 7.441 6.576 7.327 -1.9534 0.6045 -0.7311 58ILE CA 611 7.433 6.627 7.533 0.0445 0.1697 0.4092 58ILE HA 612 7.467 6.562 7.612 0.7182 1.4683 1.2294 58ILE CB 613 7.552 6.722 7.509 -0.2755 -0.5221 -0.4265 58ILE HB 614 7.523 6.782 7.420 -2.6880 -4.2889 -2.4268 58ILE CG2 615 7.580 6.809 7.636 -0.2162 0.5034 -0.1380 58ILE HG21 616 7.625 6.745 7.715 1.8000 0.3592 -1.3281 58ILE HG22 617 7.501 6.879 7.668 0.8152 2.9397 -2.5539 58ILE HG23 618 7.666 6.875 7.614 -0.0573 0.9326 1.6227 58ILE CG1 619 7.679 6.653 7.458 0.1437 0.1582 -0.5493 58ILE HG11 620 7.749 6.731 7.419 1.1011 0.0074 0.7998 58ILE HG12 621 7.660 6.602 7.361 0.0110 -3.2232 1.1205 58ILE CD 622 7.756 6.561 7.558 0.2341 0.3257 0.2640 58ILE HD1 623 7.823 6.494 7.500 0.1458 0.7470 -0.3322 58ILE HD2 624 7.695 6.499 7.627 -0.6861 -0.1255 -0.9054 58ILE HD3 625 7.827 6.628 7.609 0.4673 2.1359 -2.2243 58ILE C 626 7.314 6.708 7.584 -0.1110 0.8910 -0.4611 58ILE O 627 7.291 6.706 7.703 0.1689 -0.5295 0.0207 59GLY N 628 7.241 6.773 7.489 0.5821 0.1675 0.7452 59GLY HN 629 7.276 6.774 7.395 -1.9894 1.0050 -0.2922 59GLY CA 630 7.104 6.832 7.507 0.2396 0.3549 0.2035 59GLY HA1 631 7.066 6.849 7.407 -1.2146 -1.1401 0.4531 59GLY HA2 632 7.110 6.923 7.565 -1.3137 -0.3086 1.4903 59GLY C 633 7.007 6.737 7.581 0.0109 -0.4523 0.2030 59GLY O 634 6.948 6.779 7.677 0.7311 0.3464 0.0948 60HSD N 635 7.001 6.607 7.538 -0.0241 0.1390 -0.6049 60HSD HN 636 7.056 6.582 7.458 -2.1906 0.8740 -2.4243 60HSD CA 637 6.918 6.514 7.603 -0.3908 -0.3869 -0.1960 60HSD HA 638 6.817 6.552 7.605 -0.7686 -1.3513 -0.4058 60HSD CB 639 6.908 6.384 7.518 0.5855 -0.2564 -0.3969 60HSD HB1 640 7.006 6.335 7.502 0.6245 -0.0265 -0.8710 60HSD HB2 641 6.865 6.415 7.421 -0.7669 0.7875 0.4904 60HSD ND1 642 6.868 6.148 7.608 -0.2894 -0.1171 0.0888 60HSD HD1 643 6.952 6.103 7.581 -0.5296 -0.2625 -0.4205 60HSD CG 644 6.827 6.278 7.589 1.5341 -0.1236 0.0657 60HSD CE1 645 6.765 6.080 7.666 -0.2226 -0.2183 -0.0798 60HSD HE1 646 6.770 5.971 7.673 0.6048 -0.2056 -0.3992 60HSD NE2 647 6.661 6.160 7.685 -0.7041 -0.3324 -0.2691 60HSD CD2 648 6.695 6.282 7.636 0.0616 0.0504 -1.1783 60HSD HD2 649 6.623 6.362 7.625 0.5463 0.9723 1.4913 60HSD C 650 6.962 6.477 7.747 0.3876 -0.4153 0.1146 60HSD O 651 6.882 6.465 7.836 0.2658 -0.3305 -0.5040 61LYS N 652 7.092 6.465 7.776 0.5818 0.7398 0.3191 61LYS HN 653 7.154 6.462 7.698 1.2358 2.9118 0.6883 61LYS CA 654 7.155 6.446 7.907 0.1256 0.3236 -0.7234 61LYS HA 655 7.093 6.385 7.971 2.5055 -0.7972 0.6244 61LYS CB 656 7.294 6.371 7.901 -0.1710 -0.8278 0.4117 61LYS HB1 657 7.344 6.364 8.000 -0.0181 2.9801 0.7610 61LYS HB2 658 7.351 6.434 7.829 -2.2341 -0.9882 -1.4794 61LYS CG 659 7.261 6.227 7.856 -0.4573 0.3341 -0.1810 61LYS HG1 660 7.207 6.220 7.759 0.2560 -3.4486 -0.4408 61LYS HG2 661 7.187 6.182 7.926 -0.2012 -1.2724 -0.9109 61LYS CD 662 7.396 6.151 7.847 -0.8402 0.7825 -0.3885 61LYS HD1 663 7.422 6.155 7.955 -2.0557 -0.3096 -0.0234 61LYS HD2 664 7.465 6.210 7.783 -0.7357 -0.4507 -1.4732 61LYS CE 665 7.392 5.999 7.800 0.4482 -0.2021 -0.4296 61LYS HE1 666 7.360 6.008 7.694 -0.6524 -1.8480 -0.2736 61LYS HE2 667 7.314 5.942 7.854 0.3312 0.9925 0.7018 61LYS NZ 668 7.518 5.923 7.807 0.1873 -0.0299 -0.7006 61LYS HZ1 669 7.549 5.900 7.903 1.1962 0.9928 -0.7540 61LYS HZ2 670 7.584 5.984 7.755 -1.6744 2.3828 -0.4131 61LYS HZ3 671 7.497 5.835 7.756 0.5277 0.0209 -0.9282 61LYS C 672 7.167 6.564 7.987 0.5392 -0.4526 -0.4262 61LYS O 673 7.178 6.540 8.110 0.4512 -0.0170 -0.2178 62LYS N 674 7.171 6.690 7.939 0.9181 -0.2975 -0.1691 62LYS HN 675 7.195 6.702 7.843 0.6762 1.3677 -0.0438 62LYS CA 676 7.184 6.799 8.031 0.1735 0.4241 0.5434 62LYS HA 677 7.254 6.777 8.111 -0.1102 -1.7725 0.2566 62LYS CB 678 7.223 6.941 7.969 -0.4246 0.3448 -0.0964 62LYS HB1 679 7.327 6.930 7.932 -0.9076 -1.2365 -1.0647 62LYS HB2 680 7.235 7.011 8.055 -1.8024 0.9157 -0.3482 62LYS CG 681 7.135 6.985 7.855 -0.4180 0.3286 -0.4419 62LYS HG1 682 7.034 6.995 7.900 -0.4510 2.4467 -0.8615 62LYS HG2 683 7.134 6.911 7.772 -2.2428 -0.3576 0.1336 62LYS CD 684 7.174 7.128 7.809 -0.3720 0.2774 0.5597 62LYS HD1 685 7.119 7.159 7.717 2.6161 -0.5546 -1.6757 62LYS HD2 686 7.278 7.120 7.770 -0.8055 1.7968 -1.0365 62LYS CE 687 7.163 7.254 7.894 -0.6119 -0.1529 0.2076 62LYS HE1 688 7.202 7.338 7.833 -0.6254 -0.0251 0.3748 62LYS HE2 689 7.234 7.255 7.980 0.4105 -0.6984 -0.6029 62LYS NZ 690 7.036 7.287 7.955 -0.1282 -0.1861 0.8238 62LYS HZ1 691 6.963 7.284 7.881 0.8591 -1.7010 -0.1433 62LYS HZ2 692 7.033 7.381 7.998 -1.4966 -1.3752 3.5920 62LYS HZ3 693 7.012 7.215 8.026 1.5026 -0.9003 0.6906 62LYS C 694 7.057 6.828 8.110 -0.3163 0.3226 -0.1092 62LYS O 695 7.062 6.894 8.210 0.6726 0.2724 0.5152 63ASN N 696 6.949 6.776 8.067 0.7260 0.1455 -0.3160 63ASN HN 697 6.957 6.721 7.985 2.7915 1.2137 -0.9033 63ASN CA 698 6.817 6.794 8.124 0.6020 0.5423 0.6678 63ASN HA 699 6.801 6.901 8.118 -1.7066 0.1690 -1.5836 63ASN CB 700 6.716 6.723 8.022 0.3787 0.2246 -0.3555 63ASN HB1 701 6.729 6.614 8.040 2.3800 0.3509 -0.7668 63ASN HB2 702 6.736 6.761 7.919 -0.0501 2.7218 0.4194 63ASN CG 703 6.566 6.761 8.046 0.0792 0.6170 0.7571 63ASN OD1 704 6.530 6.835 8.137 -0.0326 -1.0470 0.6880 63ASN ND2 705 6.483 6.701 7.953 -0.4487 -0.2043 0.2640 63ASN HD21 706 6.386 6.724 7.946 0.0481 1.7639 -0.7387 63ASN HD22 707 6.521 6.636 7.886 -1.0794 -0.2806 -0.0323 63ASN C 708 6.797 6.744 8.264 -0.4270 -0.4422 -0.2130 63ASN O 709 6.843 6.638 8.305 -0.2217 -0.0499 -0.0509 64GLN N 710 6.727 6.820 8.347 0.0661 -0.4000 -0.2961 64GLN HN 711 6.703 6.913 8.323 0.6037 -0.0087 0.6443 64GLN CA 712 6.699 6.764 8.480 -1.0073 0.0758 -0.2612 64GLN HA 713 6.766 6.682 8.499 -1.8764 -0.7918 -0.8531 64GLN CB 714 6.732 6.866 8.595 -0.0197 0.3139 0.0965 64GLN HB1 715 6.702 6.817 8.690 -0.6781 0.7579 0.1227 64GLN HB2 716 6.665 6.953 8.577 0.4432 0.9673 1.4331 64GLN CG 717 6.875 6.920 8.603 -0.1549 0.1504 -0.1583 64GLN HG1 718 6.897 6.971 8.699 1.1056 -0.1751 -0.2533 64GLN HG2 719 6.884 6.986 8.514 -2.9826 1.0213 0.1280 64GLN CD 720 6.987 6.811 8.602 -0.4253 -0.0828 -0.3430 64GLN OE1 721 7.012 6.742 8.704 -0.3537 0.2896 -0.5673 64GLN NE2 722 7.053 6.793 8.490 -0.3990 -0.5008 0.3128 64GLN HE21 723 7.138 6.741 8.487 1.1762 1.9289 -0.4671 64GLN HE22 724 7.016 6.829 8.405 0.9374 -0.8054 -0.4205 64GLN C 725 6.554 6.708 8.504 0.4591 0.1950 -0.5385 64GLN O 726 6.523 6.650 8.607 -0.4440 0.2464 -0.0545 65ASP N 727 6.461 6.729 8.409 -0.0580 0.3505 0.1754 65ASP HN 728 6.491 6.779 8.328 0.7151 1.6406 1.2201 65ASP CA 729 6.326 6.686 8.410 0.2234 0.3064 0.3680 65ASP HA 730 6.286 6.720 8.504 -0.0943 -1.5936 0.9592 65ASP CB 731 6.248 6.731 8.285 -0.0138 -1.0426 -0.2323 65ASP HB1 732 6.143 6.697 8.274 -0.9531 1.8569 -1.0038 65ASP HB2 733 6.297 6.692 8.193 0.2524 -0.6770 -0.2482 65ASP CG 734 6.238 6.884 8.282 -0.7694 0.1524 -0.0851 65ASP OD1 735 6.243 6.961 8.380 -0.2739 0.5203 0.3427 65ASP OD2 736 6.202 6.928 8.170 0.0141 -0.0289 0.2296 65ASP C 737 6.317 6.532 8.417 0.0440 -0.4028 -0.2490 65ASP O 738 6.395 6.467 8.352 -0.3897 0.0457 0.1870 66ALA N 739 6.222 6.472 8.497 0.0892 -0.6554 -0.1254 66ALA HN 740 6.153 6.526 8.546 0.5566 -0.0020 -0.1813 66ALA CA 741 6.216 6.330 8.500 0.3945 -0.1880 0.3475 66ALA HA 742 6.319 6.297 8.502 0.5241 0.2187 1.6944 66ALA CB 743 6.148 6.281 8.621 0.4449 0.1671 0.4662 66ALA HB1 744 6.201 6.320 8.711 2.5628 -0.4190 -0.4648 66ALA HB2 745 6.170 6.173 8.631 1.9106 0.5470 1.8638 66ALA HB3 746 6.039 6.300 8.626 -0.3237 -3.2221 -0.6710 66ALA C 747 6.135 6.274 8.382 0.4123 0.2008 -0.2031 66ALA O 748 6.015 6.297 8.362 -0.3779 0.4688 0.0346 67CYS N 749 6.199 6.198 8.292 0.5519 -0.1358 0.0579 67CYS HN 750 6.285 6.155 8.318 0.3328 0.9388 2.9481 67CYS CA 751 6.146 6.140 8.174 0.5090 -0.7367 0.2207 67CYS HA 752 6.227 6.087 8.125 1.3271 0.1356 0.5970 67CYS CB 753 6.029 6.033 8.200 -0.7389 0.2132 0.5141 67CYS HB1 754 5.994 6.003 8.100 2.5729 -1.6925 -0.2089 67CYS HB2 755 5.943 6.085 8.247 -2.3788 -0.7289 -1.3373 67CYS SG 756 6.078 5.897 8.300 -0.1624 0.5974 -0.3641 67CYS HG1 757 6.137 5.814 8.216 0.0007 1.6226 -1.2882 67CYS C 758 6.100 6.234 8.066 -0.0004 -0.0441 -0.0041 67CYS O 759 6.038 6.201 7.962 0.1398 -0.6058 0.2547 68GLY N 760 6.139 6.360 8.076 0.1765 -0.3695 0.0051 68GLY HN 761 6.213 6.388 8.137 -0.7434 0.3326 0.8338 68GLY CA 762 6.096 6.469 7.991 -0.3185 0.4037 0.7709 68GLY HA1 763 6.150 6.552 8.033 3.1685 -1.5845 0.6245 68GLY HA2 764 5.989 6.470 8.006 -0.7620 1.9795 -1.8189 68GLY C 765 6.132 6.473 7.844 -0.2911 -0.7563 -0.1059 68GLY O 766 6.048 6.503 7.762 0.0662 0.5205 -0.5092 69GLY N 767 6.258 6.433 7.818 0.1529 0.6400 -0.0690 69GLY HN 768 6.305 6.392 7.896 1.6486 3.1112 0.4408 69GLY CA 769 6.325 6.462 7.690 -0.0019 -0.0616 0.7227 69GLY HA1 770 6.432 6.473 7.702 -0.1941 2.3491 0.6821 69GLY HA2 771 6.295 6.561 7.658 -0.1213 -0.2367 0.2889 69GLY C 772 6.304 6.369 7.579 -0.8260 0.2452 -0.0467 69GLY O 773 6.224 6.278 7.581 -0.1742 0.7833 -0.4216 70VAL N 774 6.386 6.384 7.472 0.3771 0.1752 -0.1248 70VAL HN 775 6.457 6.453 7.461 0.3798 0.1596 -0.2102 70VAL CA 776 6.357 6.312 7.353 -0.1465 -0.2569 0.6863 70VAL HA 777 6.250 6.307 7.345 -0.2589 0.0575 1.9102 70VAL CB 778 6.410 6.374 7.217 -0.3352 0.1842 0.1202 70VAL HB 779 6.358 6.320 7.135 -1.5152 1.4079 0.0277 70VAL CG1 780 6.372 6.522 7.209 -0.5497 -0.4597 0.4645 70VAL HG11 781 6.416 6.559 7.114 -1.8359 -1.9361 -0.7497 70VAL HG12 782 6.414 6.580 7.294 2.8307 -2.2406 0.1862 70VAL HG13 783 6.264 6.547 7.199 -0.8170 -0.9410 1.9561 70VAL CG2 784 6.562 6.351 7.205 0.3619 -0.1031 -0.0191 70VAL HG21 785 6.601 6.415 7.123 0.4252 0.7963 0.6891 70VAL HG22 786 6.580 6.245 7.177 -0.7440 0.0592 -1.4192 70VAL HG23 787 6.616 6.372 7.300 -1.7663 3.1345 0.6332 70VAL C 788 6.386 6.161 7.344 -0.5324 0.3223 -0.3965 70VAL O 789 6.335 6.087 7.264 0.0018 0.2022 0.0859 71GLY N 790 6.476 6.117 7.436 -0.5301 0.2500 0.6205 71GLY HN 791 6.516 6.183 7.500 0.5550 -0.7338 0.9873 71GLY CA 792 6.519 5.976 7.448 -0.9245 -0.1041 -0.2408 71GLY HA1 793 6.426 5.926 7.424 -0.8683 0.1583 -1.0373 71GLY HA2 794 6.555 5.973 7.550 0.6461 -1.4316 -0.7909 71GLY C 795 6.634 5.934 7.355 -0.0909 0.2885 -0.1745 71GLY O 796 6.669 5.989 7.251 0.2740 -0.7061 -0.4417 72LEU N 797 6.683 5.817 7.390 0.2344 -0.1264 0.1430 72LEU HN 798 6.670 5.787 7.484 0.1652 -1.2859 -0.2280 72LEU CA 799 6.771 5.728 7.312 0.2453 -0.1797 -0.0191 72LEU HA 800 6.855 5.792 7.288 -0.5393 0.6026 -0.7491 72LEU CB 801 6.818 5.613 7.395 0.1342 -0.0130 -0.0560 72LEU HB1 802 6.736 5.537 7.396 0.7304 -0.6779 1.1603 72LEU HB2 803 6.837 5.654 7.497 -1.0649 1.4424 -0.3795 72LEU CG 804 6.946 5.550 7.344 -0.6074 -0.0902 0.4875 72LEU HG 805 6.933 5.499 7.246 1.5154 -2.1220 1.1725 72LEU CD1 806 7.065 5.652 7.335 -0.2647 0.4026 -0.4142 72LEU HD11 807 7.037 5.734 7.265 0.3437 0.9842 0.0109 72LEU HD12 808 7.153 5.592 7.304 -2.1532 -2.4835 -0.5781 72LEU HD13 809 7.086 5.687 7.438 0.6448 -1.1668 -0.0306 72LEU CD2 810 6.975 5.432 7.442 0.7169 -0.5555 0.3346 72LEU HD21 811 7.067 5.375 7.416 1.3209 0.4607 0.2048 72LEU HD22 812 6.894 5.359 7.463 -1.4482 1.4346 -0.6556 72LEU HD23 813 6.996 5.486 7.536 0.4328 -0.1564 0.1688 72LEU C 814 6.719 5.684 7.180 0.4094 0.5824 0.7181 72LEU O 815 6.788 5.680 7.078 -0.1052 0.3324 0.0475 73LEU N 816 6.585 5.656 7.170 -0.1918 -0.4608 0.4886 73LEU HN 817 6.522 5.670 7.246 -0.4746 -0.6055 0.2808 73LEU CA 818 6.522 5.637 7.040 1.2082 -0.3160 -0.1979 73LEU HA 819 6.568 5.554 6.991 -0.6604 -1.6817 0.2536 73LEU CB 820 6.374 5.609 7.055 0.5507 0.6275 0.0191 73LEU HB1 821 6.326 5.695 7.107 -3.4354 -1.4834 0.2569 73LEU HB2 822 6.366 5.517 7.117 0.1721 0.1361 -0.7440 73LEU CG 823 6.286 5.582 6.934 0.0217 0.1546 0.0970 73LEU HG 824 6.297 5.663 6.858 -0.3765 0.8000 0.7189 73LEU CD1 825 6.328 5.455 6.859 0.2056 -0.0108 0.1505 73LEU HD11 826 6.427 5.456 6.810 0.0604 -1.8812 -0.2773 73LEU HD12 827 6.251 5.434 6.781 -1.1659 2.0482 0.8714 73LEU HD13 828 6.313 5.360 6.916 -2.9693 -0.3146 -0.9645 73LEU CD2 829 6.139 5.572 6.976 -0.7456 -0.4483 0.6766 73LEU HD21 830 6.132 5.490 7.051 -1.4123 0.9016 2.1407 73LEU HD22 831 6.071 5.551 6.891 -0.1690 0.6711 -0.0880 73LEU HD23 832 6.112 5.669 7.024 -0.9115 -0.6477 0.9928 73LEU C 833 6.533 5.762 6.956 -0.3159 0.2133 0.4498 73LEU O 834 6.558 5.755 6.833 0.4424 -0.2852 -0.5183 74GLY N 835 6.512 5.877 7.024 0.0111 0.3734 0.3082 74GLY HN 836 6.496 5.883 7.122 0.7687 -0.2621 0.4763 74GLY CA 837 6.519 6.008 6.955 -0.9783 0.2942 -0.4671 74GLY HA1 838 6.485 6.077 7.031 -0.2072 0.7695 -0.5415 74GLY HA2 839 6.459 6.010 6.865 0.9578 -1.8405 -1.9162 74GLY C 840 6.656 6.048 6.910 -0.4476 -0.6238 0.6044 74GLY O 841 6.678 6.113 6.814 -0.6949 -0.1821 0.6250 75ILE N 842 6.756 6.001 6.982 -0.6055 -0.8673 -0.0144 75ILE HN 843 6.741 5.957 7.070 -0.8194 0.9717 0.9186 75ILE CA 844 6.900 6.006 6.934 0.4454 0.1429 -0.3013 75ILE HA 845 6.921 6.104 6.894 -2.1753 1.4361 1.1904 75ILE CB 846 6.995 5.971 7.048 0.7727 0.6780 0.2994 75ILE HB 847 6.954 5.880 7.098 -1.9885 0.8717 -1.3513 75ILE CG2 848 7.142 5.948 6.998 -0.1436 0.1768 -0.4702 75ILE HG21 849 7.171 6.033 6.932 1.0094 -1.0090 -1.5317 75ILE HG22 850 7.152 5.849 6.949 -0.6008 -0.3271 0.4207 75ILE HG23 851 7.209 5.944 7.087 -1.1684 0.5536 0.3475 75ILE CG1 852 6.991 6.090 7.146 -0.2426 0.0263 -0.2555 75ILE HG11 853 6.886 6.116 7.171 -0.2941 -1.0416 0.7434 75ILE HG12 854 7.036 6.185 7.110 -1.8270 0.9128 0.0262 75ILE CD 855 7.052 6.053 7.285 -0.2365 -0.2502 -0.3593 75ILE HD1 856 7.162 6.045 7.280 -0.2903 -0.4261 -4.9947 75ILE HD2 857 7.007 5.959 7.324 -0.4603 0.1527 0.3800 75ILE HD3 858 7.019 6.134 7.354 0.8932 0.0998 -0.2094 75ILE C 859 6.923 5.911 6.818 0.3495 -0.3248 -1.0393 75ILE O 860 6.988 5.951 6.721 0.1113 0.2074 -0.1886 76ALA N 861 6.864 5.784 6.820 -0.0013 -0.2251 0.6796 76ALA HN 862 6.810 5.741 6.892 -0.1303 -0.7614 0.2713 76ALA CA 863 6.875 5.694 6.706 -0.2537 0.3720 -0.4862 76ALA HA 864 6.977 5.695 6.671 -0.0490 1.7212 0.0687 76ALA CB 865 6.824 5.556 6.743 0.0086 -0.2527 -0.3762 76ALA HB1 866 6.722 5.570 6.785 0.7943 0.1754 1.4864 76ALA HB2 867 6.873 5.503 6.826 -1.2292 -0.2093 0.4034 76ALA HB3 868 6.835 5.487 6.657 0.1984 -1.0366 0.2726 76ALA C 869 6.810 5.746 6.574 -0.9511 -0.6336 1.0208 76ALA O 870 6.872 5.740 6.465 0.1198 0.2051 -0.6732 77TRP N 871 6.697 5.819 6.593 -0.3582 0.3672 0.5533 77TRP HN 872 6.659 5.815 6.685 -0.4933 -0.5487 0.4645 77TRP CA 873 6.638 5.912 6.492 -0.7165 0.2892 0.3593 77TRP HA 874 6.623 5.848 6.406 -0.2736 0.3151 0.2628 77TRP CB 875 6.505 5.987 6.532 -0.2316 0.0885 0.6004 77TRP HB1 876 6.490 6.080 6.472 0.6935 0.0524 0.2874 77TRP HB2 877 6.525 6.024 6.635 1.2812 0.2554 0.2824 77TRP CG 878 6.376 5.905 6.526 -0.0028 0.5461 0.1614 77TRP CD1 879 6.309 5.851 6.633 0.0508 0.0807 0.1544 77TRP HD1 880 6.341 5.871 6.734 -2.5055 0.6809 0.8999 77TRP NE1 881 6.208 5.773 6.589 -0.1195 0.1995 0.5009 77TRP HE1 882 6.156 5.710 6.642 0.1753 -0.9441 -0.5250 77TRP CE2 883 6.202 5.773 6.455 -0.5976 -0.2023 0.5831 77TRP CD2 884 6.315 5.849 6.406 0.0629 -0.2808 0.7880 77TRP CE3 885 6.347 5.850 6.272 0.1596 -1.0824 -0.6400 77TRP HE3 886 6.437 5.898 6.236 -0.9890 -0.2488 -2.5653 77TRP CZ3 887 6.261 5.784 6.181 -0.4244 0.2237 0.6631 77TRP HZ3 888 6.276 5.786 6.074 -1.2335 1.7191 0.5600 77TRP CZ2 889 6.124 5.702 6.360 0.3811 1.3173 -0.5676 77TRP HZ2 890 6.042 5.635 6.383 1.3349 -0.4783 -2.1077 77TRP CH2 891 6.149 5.708 6.219 -0.1564 -0.0087 -0.0819 77TRP HH2 892 6.088 5.643 6.157 1.4256 -0.8314 -0.8282 77TRP C 893 6.734 6.014 6.442 0.5522 -0.0150 0.7894 77TRP O 894 6.748 6.027 6.322 0.7244 -0.0035 -0.1310 78ALA N 895 6.794 6.101 6.531 -0.0819 0.1673 -0.1123 78ALA HN 896 6.770 6.092 6.627 -3.0574 0.1223 -0.7533 78ALA CA 897 6.891 6.202 6.490 -0.5162 0.0721 0.4142 78ALA HA 898 6.838 6.271 6.426 -1.4211 -0.4011 0.6411 78ALA CB 899 6.943 6.282 6.605 0.5720 -0.5644 -1.0947 78ALA HB1 900 7.018 6.233 6.671 -2.9229 -2.6288 1.7062 78ALA HB2 901 6.863 6.319 6.673 0.3745 1.2058 -2.2266 78ALA HB3 902 6.993 6.372 6.563 1.4698 -0.4066 0.2243 78ALA C 903 7.003 6.156 6.405 0.6099 -0.0347 0.0012 78ALA O 904 7.043 6.216 6.309 0.0206 0.1275 0.0773 79PHE N 905 7.060 6.041 6.448 0.5653 -0.4118 -0.0493 79PHE HN 906 7.043 6.011 6.541 -0.8129 0.5500 0.0411 79PHE CA 907 7.166 5.979 6.377 -0.3097 -0.2787 0.7668 79PHE HA 908 7.249 6.046 6.363 0.8640 -1.5712 1.3867 79PHE CB 909 7.226 5.859 6.454 -0.1217 0.0560 -0.3780 79PHE HB1 910 7.287 5.789 6.393 1.3736 2.8008 -2.2524 79PHE HB2 911 7.153 5.801 6.515 1.1252 -0.3707 0.7590 79PHE CG 912 7.337 5.905 6.552 0.3655 -0.5412 -0.2485 79PHE CD1 913 7.462 5.936 6.498 -0.4547 -0.1407 -0.2001 79PHE HD1 914 7.482 5.925 6.393 2.0101 0.9962 0.0775 79PHE CE1 915 7.563 5.993 6.575 -0.4830 0.4597 -0.5377 79PHE HE1 916 7.656 6.019 6.527 -0.5707 0.6809 -0.5904 79PHE CZ 917 7.546 6.013 6.711 0.1984 0.1887 -0.0537 79PHE HZ 918 7.622 6.065 6.768 -0.4043 1.6135 -0.4887 79PHE CD2 919 7.320 5.925 6.686 -0.1871 -0.1830 0.2815 79PHE HD2 920 7.231 5.882 6.729 -1.8759 0.2368 -2.5548 79PHE CE2 921 7.425 5.975 6.769 0.4747 0.4299 0.1837 79PHE HE2 922 7.415 5.994 6.875 -1.8634 1.6266 -0.2011 79PHE C 923 7.136 5.946 6.234 -0.4223 -0.2874 -0.2093 79PHE O 924 7.200 5.992 6.144 -0.3231 0.0540 -0.2051 80GLY N 925 7.029 5.860 6.207 -0.2501 0.7235 0.0533 80GLY HN 926 6.979 5.812 6.278 -0.1099 -0.7648 -0.8042 80GLY CA 927 6.987 5.819 6.074 -0.0346 -0.3727 -0.2529 80GLY HA1 928 6.921 5.734 6.081 -0.4340 -0.0710 -0.3202 80GLY HA2 929 7.072 5.784 6.018 -0.6811 0.3008 -1.7035 80GLY C 930 6.924 5.922 5.990 0.0758 0.3961 0.1970 80GLY O 931 6.936 5.923 5.865 -0.0146 -0.0049 0.6029 81GLY N 932 6.837 6.011 6.053 -0.3473 0.3825 -0.3721 81GLY HN 933 6.831 6.007 6.153 -0.2877 1.3778 -0.3141 81GLY CA 934 6.758 6.112 5.992 -0.0490 0.1347 -0.7228 81GLY HA1 935 6.706 6.165 6.071 2.1927 1.2141 0.1328 81GLY HA2 936 6.708 6.073 5.904 1.1762 -1.6668 -0.6618 81GLY C 937 6.852 6.214 5.927 0.1769 0.9665 -0.2499 81GLY O 938 6.820 6.263 5.821 -0.1264 -0.4381 -0.1941 82MET N 939 6.959 6.253 5.991 0.6390 0.4980 0.2027 82MET HN 940 6.977 6.220 6.084 -2.3819 -1.0784 0.3723 82MET CA 941 7.061 6.342 5.934 -0.2981 -0.8940 -0.1120 82MET HA 942 6.994 6.418 5.894 1.6647 -0.8174 -3.6441 82MET CB 943 7.170 6.390 6.035 0.0386 0.1116 0.5667 82MET HB1 944 7.267 6.406 5.984 -0.8586 1.3339 -0.8272 82MET HB2 945 7.191 6.310 6.109 1.4797 -0.2238 -0.1767 82MET CG 946 7.140 6.516 6.112 -0.7096 -0.3162 0.2667 82MET HG1 947 7.188 6.501 6.211 -2.2942 -0.1388 1.1072 82MET HG2 948 7.034 6.544 6.133 -0.6332 1.3589 -1.3116 82MET SD 949 7.210 6.661 6.023 -0.0200 -0.1121 -0.3190 82MET CE 950 7.079 6.695 5.903 -0.4484 0.3416 -0.5282 82MET HE1 951 7.104 6.789 5.850 0.3948 1.0163 1.0085 82MET HE2 952 6.984 6.717 5.957 0.2472 -0.1951 0.9702 82MET HE3 953 7.068 6.616 5.826 -0.5435 0.8180 -1.0066 82MET C 954 7.132 6.290 5.816 0.1732 0.5362 -0.3671 82MET O 955 7.146 6.357 5.714 -0.0807 -0.0757 0.6897 83ILE N 956 7.176 6.166 5.823 0.3733 0.4106 0.2765 83ILE HN 957 7.176 6.117 5.910 0.4590 0.1740 0.1440 83ILE CA 958 7.231 6.107 5.708 -0.2187 0.2517 0.0752 83ILE HA 959 7.309 6.175 5.677 -0.4543 0.5945 0.2291 83ILE CB 960 7.268 5.964 5.748 0.0440 -0.6474 -0.8568 83ILE HB 961 7.177 5.924 5.798 0.1841 1.4842 1.2325 83ILE CG2 962 7.311 5.877 5.631 -0.7770 -0.1064 0.5957 83ILE HG21 963 7.340 5.773 5.660 1.1878 -0.0262 -0.8646 83ILE HG22 964 7.388 5.917 5.561 -2.6241 0.2772 -1.3317 83ILE HG23 965 7.228 5.852 5.562 0.9460 -2.1948 -0.8701 83ILE CG1 966 7.385 5.973 5.857 0.6607 0.3661 0.8336 83ILE HG11 967 7.405 5.870 5.892 -0.8693 -0.7057 -1.1723 83ILE HG12 968 7.331 6.010 5.947 -0.7690 -0.6686 0.4429 83ILE CD 969 7.504 6.056 5.809 -0.7103 -0.0345 -0.0354 83ILE HD1 970 7.594 6.021 5.863 0.7280 0.1696 -2.1843 83ILE HD2 971 7.484 6.165 5.820 -2.9273 -0.4175 0.1925 83ILE HD3 972 7.522 6.027 5.703 2.0999 -0.2927 0.4303 83ILE C 973 7.133 6.099 5.594 -0.0995 -0.0759 -0.2436 83ILE O 974 7.176 6.119 5.484 0.5350 -0.4319 0.9928 84PHE N 975 7.003 6.074 5.616 -0.7061 0.2806 0.4155 84PHE HN 976 6.978 6.056 5.711 -0.6765 1.4560 0.6675 84PHE CA 977 6.904 6.081 5.506 -0.7235 0.2809 0.3229 84PHE HA 978 6.940 6.007 5.436 -0.2916 -0.7943 1.6162 84PHE CB 979 6.754 6.054 5.567 0.0185 -0.6152 0.4392 84PHE HB1 980 6.742 6.110 5.662 -0.3803 -2.1029 1.3031 84PHE HB2 981 6.742 5.947 5.592 0.6759 -1.0317 -0.9422 84PHE CG 982 6.639 6.097 5.475 0.3175 -0.5680 0.1697 84PHE CD1 983 6.632 6.047 5.343 0.4564 -0.5233 -0.5704 84PHE HD1 984 6.713 5.981 5.315 0.5166 -1.0365 0.7415 84PHE CE1 985 6.526 6.080 5.258 -0.0671 -0.8029 0.3251 84PHE HE1 986 6.540 6.056 5.153 2.5983 1.9103 -0.0922 84PHE CZ 987 6.414 6.149 5.311 -0.0598 0.5612 -0.3861 84PHE HZ 988 6.332 6.165 5.242 0.2667 0.1395 -0.8767 84PHE CD2 989 6.534 6.173 5.520 0.5187 0.3331 0.4686 84PHE HD2 990 6.542 6.211 5.620 1.0230 0.5182 0.3580 84PHE CE2 991 6.416 6.188 5.443 1.0682 -0.5597 -0.0866 84PHE HE2 992 6.327 6.236 5.482 2.3999 -0.3218 2.8898 84PHE C 993 6.898 6.215 5.435 -0.0549 1.1406 0.0029 84PHE O 994 6.892 6.226 5.310 0.0193 0.3532 0.3009 85ILE N 995 6.892 6.325 5.520 0.3432 0.5514 0.7856 85ILE HN 996 6.874 6.311 5.617 0.9706 -0.0137 0.8296 85ILE CA 997 6.897 6.461 5.469 -0.6318 -0.0495 -0.2279 85ILE HA 998 6.812 6.474 5.404 -0.1959 -0.1795 -0.8349 85ILE CB 999 6.887 6.557 5.584 -0.1893 0.4020 0.8433 85ILE HB 1000 6.955 6.527 5.666 0.3199 -0.9820 -0.0596 85ILE CG2 1001 6.919 6.702 5.557 0.2620 0.3314 0.4831 85ILE HG21 1002 6.867 6.744 5.468 -1.5165 0.1783 1.4114 85ILE HG22 1003 7.028 6.722 5.544 -0.0119 0.5536 -2.1080 85ILE HG23 1004 6.885 6.760 5.645 0.5843 1.1013 0.1142 85ILE CG1 1005 6.743 6.546 5.638 -0.3862 -0.0975 0.6918 85ILE HG11 1006 6.728 6.599 5.734 -0.3821 -0.5614 0.9544 85ILE HG12 1007 6.729 6.441 5.673 -0.7602 0.0472 0.9835 85ILE CD 1008 6.632 6.586 5.536 -0.1823 -0.2023 0.0073 85ILE HD1 1009 6.649 6.691 5.505 -1.9428 0.7084 1.8517 85ILE HD2 1010 6.533 6.585 5.588 0.0929 -1.3029 0.5464 85ILE HD3 1011 6.623 6.520 5.447 -2.2041 -0.6882 0.5127 85ILE C 1012 7.025 6.487 5.391 -0.7831 0.3415 0.2598 85ILE O 1013 7.020 6.543 5.281 0.3994 -0.2031 -0.0119 86LEU N 1014 7.142 6.463 5.448 0.0312 -0.3047 0.4750 86LEU HN 1015 7.146 6.402 5.527 -0.5688 -1.0097 -0.0331 86LEU CA 1016 7.269 6.500 5.400 -0.5171 0.0839 -0.3482 86LEU HA 1017 7.271 6.606 5.379 1.2822 0.3151 0.7697 86LEU CB 1018 7.372 6.498 5.519 0.4493 -0.2664 -0.3683 86LEU HB1 1019 7.469 6.544 5.492 -0.4431 1.5676 -0.6549 86LEU HB2 1020 7.391 6.393 5.550 -1.1140 -0.2482 0.7559 86LEU CG 1021 7.330 6.583 5.647 -0.5534 0.4845 -0.2876 86LEU HG 1022 7.224 6.563 5.671 -0.3515 -0.2465 0.0250 86LEU CD1 1023 7.424 6.526 5.755 -0.2191 0.2275 -0.0823 86LEU HD11 1024 7.408 6.572 5.854 -0.3900 -1.5492 0.7503 86LEU HD12 1025 7.531 6.551 5.734 -0.7943 2.7792 -0.3696 86LEU HD13 1026 7.408 6.418 5.773 2.4797 0.2317 3.2945 86LEU CD2 1027 7.349 6.729 5.614 -0.2110 -0.3843 0.7374 86LEU HD21 1028 7.257 6.765 5.565 1.2943 1.1316 -1.1346 86LEU HD22 1029 7.442 6.750 5.557 0.4775 -0.2267 1.8743 86LEU HD23 1030 7.366 6.777 5.713 -1.1528 -0.0018 0.7202 86LEU C 1031 7.318 6.432 5.279 -0.5070 -0.2150 0.6422 86LEU O 1032 7.373 6.506 5.195 -0.5388 0.4296 -0.2377 87VAL N 1033 7.294 6.300 5.267 0.3830 0.1209 -0.1314 87VAL HN 1034 7.248 6.252 5.341 0.5382 0.4744 0.1966 87VAL CA 1035 7.323 6.222 5.152 -0.2570 0.1121 0.1246 87VAL HA 1036 7.426 6.238 5.126 0.3063 -1.8361 0.9781 87VAL CB 1037 7.301 6.073 5.178 0.4389 1.1901 -0.1076 87VAL HB 1038 7.204 6.048 5.226 0.8131 -1.2593 -0.5097 87VAL CG1 1039 7.309 5.989 5.047 0.1505 -0.1647 -0.1122 87VAL HG11 1040 7.237 6.023 4.969 0.4026 -0.8528 -0.6529 87VAL HG12 1041 7.288 5.884 5.075 1.2365 -0.7517 -1.3693 87VAL HG13 1042 7.406 5.995 4.994 0.5413 3.5097 0.7114 87VAL CG2 1043 7.399 6.007 5.276 0.0522 0.6563 -0.1325 87VAL HG21 1044 7.408 6.082 5.358 1.4209 -0.2025 0.5438 87VAL HG22 1045 7.500 5.999 5.231 0.4924 -1.3245 1.0616 87VAL HG23 1046 7.369 5.907 5.315 -2.5442 1.1819 -0.6025 87VAL C 1047 7.245 6.271 5.035 0.8017 0.0754 -0.0285 87VAL O 1048 7.302 6.288 4.924 -0.3462 -0.7219 -0.3438 88TYR N 1049 7.115 6.309 5.057 0.5564 0.1116 -0.2508 88TYR HN 1050 7.070 6.310 5.147 -0.6217 2.2980 -0.8012 88TYR CA 1051 7.031 6.370 4.956 -0.3933 -0.8183 0.5209 88TYR HA 1052 7.012 6.304 4.873 -0.8776 0.1448 -0.1545 88TYR CB 1053 6.890 6.388 5.018 1.0133 -0.2788 -0.1357 88TYR HB1 1054 6.901 6.454 5.106 1.5893 -1.2786 0.5655 88TYR HB2 1055 6.852 6.289 5.052 -1.5480 0.4335 -0.7273 88TYR CG 1056 6.791 6.444 4.919 -0.2594 -0.1765 0.3632 88TYR CD1 1057 6.693 6.357 4.870 -0.3398 -0.0084 0.1082 88TYR HD1 1058 6.697 6.251 4.889 0.2306 0.1806 1.1881 88TYR CE1 1059 6.597 6.414 4.781 0.1464 -0.0703 0.4384 88TYR HE1 1060 6.529 6.345 4.733 -1.2413 0.8014 1.0890 88TYR CZ 1061 6.576 6.551 4.767 -0.4761 0.0729 0.1899 88TYR OH 1062 6.471 6.601 4.690 -0.0717 0.4336 -0.2401 88TYR HH 1063 6.438 6.531 4.634 1.0311 -0.0967 -0.2423 88TYR CD2 1064 6.769 6.584 4.922 -0.1091 -0.2695 -0.0475 88TYR HD2 1065 6.831 6.655 4.976 -3.4629 1.4570 1.8268 88TYR CE2 1066 6.664 6.637 4.843 0.2050 -0.1662 -0.3854 88TYR HE2 1067 6.661 6.745 4.841 -1.2591 -0.1976 -1.1940 88TYR C 1068 7.095 6.504 4.902 0.0240 -0.0137 -0.4985 88TYR O 1069 7.112 6.516 4.781 -0.2064 0.0708 -0.3822 89CYS N 1070 7.135 6.598 4.988 -0.0493 0.5439 -0.8894 89CYS HN 1071 7.127 6.577 5.085 0.1698 0.7111 -0.8347 89CYS CA 1072 7.191 6.721 4.939 1.0560 -0.3734 -0.9741 89CYS HA 1073 7.120 6.776 4.879 -0.6619 -0.3684 0.9305 89CYS CB 1074 7.213 6.816 5.059 -1.1252 0.1708 -0.1526 89CYS HB1 1075 7.257 6.910 5.020 -0.3041 -0.9633 -2.1337 89CYS HB2 1076 7.288 6.763 5.121 -1.3548 1.0279 0.8819 89CYS SG 1077 7.072 6.861 5.165 -0.1733 -0.3950 0.3174 89CYS HG1 1078 7.069 6.749 5.235 0.7709 -0.2431 0.6167 89CYS C 1079 7.324 6.701 4.873 0.2189 -0.7953 0.3004 89CYS O 1080 7.363 6.782 4.793 -0.6045 -0.3309 0.1225 90THR N 1081 7.391 6.597 4.907 0.4505 0.2093 -0.0568 90THR HN 1082 7.355 6.527 4.969 2.1063 -1.4178 -0.8586 90THR CA 1083 7.530 6.584 4.860 0.0285 -0.0920 -0.6421 90THR HA 1084 7.568 6.675 4.816 0.2083 0.9158 1.4820 90THR CB 1085 7.630 6.554 4.973 -0.5597 0.0237 0.9541 90THR HB 1086 7.729 6.523 4.934 -0.2902 0.7253 1.0678 90THR OG1 1087 7.587 6.435 5.047 -0.3253 -0.3069 -0.6715 90THR HG1 1088 7.516 6.459 5.107 1.7653 1.5834 1.2298 90THR CG2 1089 7.653 6.677 5.057 -0.1768 -0.1530 -0.1329 90THR HG21 1090 7.705 6.762 5.008 -0.4051 0.1271 0.1028 90THR HG22 1091 7.702 6.653 5.153 0.2179 0.4722 -0.1736 90THR HG23 1092 7.554 6.721 5.082 -0.6791 -2.4049 2.2841 90THR C 1093 7.546 6.497 4.748 -0.2913 -0.5494 -0.1930 90THR O 1094 7.642 6.507 4.670 0.1395 -0.3588 0.0365 91ALA N 1095 7.454 6.407 4.715 -0.4046 0.2189 0.2933 91ALA HN 1096 7.372 6.405 4.771 0.4748 0.2677 1.6352 91ALA CA 1097 7.477 6.302 4.623 -0.3265 0.4766 -0.1816 91ALA HA 1098 7.562 6.253 4.668 -0.6366 1.4813 1.5894 91ALA CB 1099 7.362 6.195 4.621 -0.5521 0.0943 -0.4228 91ALA HB1 1100 7.265 6.249 4.624 -0.4707 0.2452 2.3835 91ALA HB2 1101 7.374 6.130 4.710 0.8641 0.1038 -0.5829 91ALA HB3 1102 7.370 6.130 4.532 0.1973 -3.3391 1.9810 91ALA C 1103 7.501 6.350 4.484 -0.3106 -0.0111 0.4555 91ALA O 1104 7.580 6.291 4.415 0.1742 0.1122 0.1083 92GLY N 1105 7.443 6.466 4.441 0.5246 -0.5445 -0.6096 92GLY HN 1106 7.379 6.512 4.502 -0.6859 -1.1324 -1.3900 92GLY CA 1107 7.468 6.520 4.305 -0.8582 -0.4027 -0.3295 92GLY HA1 1108 7.407 6.607 4.287 0.0433 1.0198 2.8149 92GLY HA2 1109 7.459 6.440 4.233 -0.1768 -1.1420 0.3852 92GLY C 1110 7.609 6.573 4.295 0.5153 -0.0392 0.1037 92GLY O 1111 7.654 6.594 4.183 -0.2198 -0.3449 0.1043 93ILE N 1112 7.674 6.603 4.412 -0.2258 -0.3137 -0.2017 93ILE HN 1113 7.637 6.581 4.502 -1.4966 0.1827 -0.5778 93ILE CA 1114 7.792 6.690 4.409 -0.1259 0.0655 -0.1813 93ILE HA 1115 7.817 6.734 4.314 2.1163 1.0904 0.8300 93ILE CB 1116 7.777 6.809 4.499 0.3787 0.2749 -0.9361 93ILE HB 1117 7.759 6.774 4.603 0.3984 2.8644 0.0349 93ILE CG2 1118 7.903 6.911 4.505 -0.5914 -0.4125 0.3241 93ILE HG21 1119 7.979 6.852 4.561 -0.4170 0.1185 0.6548 93ILE HG22 1120 7.873 6.997 4.570 -2.1240 -1.7599 1.4978 93ILE HG23 1121 7.946 6.941 4.407 -0.4067 2.1239 1.0986 93ILE CG1 1122 7.646 6.895 4.469 -0.1881 0.2151 0.3977 93ILE HG11 1123 7.659 6.981 4.538 -2.6254 1.4238 -0.5479 93ILE HG12 1124 7.555 6.840 4.500 -1.4775 1.9822 -0.0998 93ILE CD 1125 7.641 6.935 4.318 -0.4021 0.1489 -1.3631 93ILE HD1 1126 7.720 7.007 4.290 1.7454 -1.2985 0.6532 93ILE HD2 1127 7.542 6.985 4.309 -0.4493 0.9792 2.2364 93ILE HD3 1128 7.651 6.839 4.263 1.5943 -1.8979 2.1889 93ILE C 1129 7.916 6.607 4.448 0.2662 -0.4950 0.5040 93ILE O 1130 8.012 6.600 4.370 0.1285 0.0290 -0.2702 94SER N 1131 7.916 6.542 4.564 -0.3756 -0.3909 0.7842 94SER HN 1132 7.837 6.545 4.624 -1.0961 0.2149 -0.1458 94SER CA 1133 8.018 6.449 4.606 -0.6695 0.2962 -0.1074 94SER HA 1134 8.100 6.439 4.536 0.0026 -2.3763 0.9179 94SER CB 1135 8.063 6.483 4.753 -0.1551 -0.0095 0.3716 94SER HB1 1136 8.084 6.592 4.760 -1.0255 0.1865 -0.0266 94SER HB2 1137 8.151 6.415 4.766 0.0125 0.1526 0.0947 94SER OG 1138 7.971 6.452 4.853 -0.0333 0.6093 -0.0526 94SER HG1 1139 8.017 6.400 4.919 -0.1954 1.5258 0.8015 94SER C 1140 7.989 6.300 4.598 -0.2760 0.8695 -0.0760 94SER O 1141 8.082 6.221 4.589 0.4981 -0.2996 -0.4921 95GLY N 1142 7.856 6.261 4.596 0.0315 -0.1387 0.1756 95GLY HN 1143 7.783 6.328 4.588 -0.4852 -0.8679 -1.5727 95GLY CA 1144 7.807 6.121 4.609 0.4483 -0.5072 1.6381 95GLY HA1 1145 7.886 6.057 4.573 -0.5611 0.3499 -2.6992 95GLY HA2 1146 7.717 6.114 4.550 2.5034 0.4351 -1.9162 95GLY C 1147 7.780 6.097 4.752 0.2027 -0.5481 -0.4923 95GLY O 1148 7.733 5.989 4.788 0.4760 -0.0782 0.3392 96GLY N 1149 7.796 6.189 4.841 -0.6170 -0.3883 0.2866 96GLY HN 1150 7.837 6.277 4.816 1.6860 -1.7165 -0.8673 96GLY CA 1151 7.757 6.188 4.985 0.1805 0.6721 -0.2225 96GLY HA1 1152 7.650 6.188 4.992 0.1715 -1.2489 0.1061 96GLY HA2 1153 7.803 6.273 5.034 4.1082 -0.0915 -2.1034 96GLY C 1154 7.799 6.070 5.064 0.0498 0.0643 -0.4266 96GLY O 1155 7.714 6.002 5.111 0.2644 0.9175 -0.0274 97HSD N 1156 7.932 6.048 5.082 -0.4233 -0.4442 0.0464 97HSD HN 1157 7.998 6.117 5.053 -0.9753 0.3245 0.5713 97HSD CA 1158 7.978 5.921 5.141 0.9391 1.2421 0.4026 97HSD HA 1159 7.929 5.829 5.113 1.7799 0.1213 2.3824 97HSD CB 1160 8.133 5.900 5.119 0.4220 0.2966 -0.1152 97HSD HB1 1161 8.170 5.810 5.172 -2.0142 -0.7796 -0.1159 97HSD HB2 1162 8.185 5.983 5.172 0.1434 -0.6081 1.6317 97HSD ND1 1163 8.079 5.870 4.873 -0.5168 -0.3310 -0.1422 97HSD HD1 1164 7.981 5.887 4.879 -0.2223 1.2335 0.5671 97HSD CG 1165 8.169 5.869 4.975 0.0585 0.5482 -0.5941 97HSD CE1 1166 8.148 5.840 4.763 0.3913 0.2648 -0.0998 97HSD HE1 1167 8.097 5.831 4.668 1.7682 -1.6213 -0.7266 97HSD NE2 1168 8.273 5.826 4.783 0.4808 0.1635 -0.5364 97HSD CD2 1169 8.288 5.844 4.916 -0.1379 0.2191 -0.1385 97HSD HD2 1170 8.389 5.835 4.955 0.2552 -1.3631 -1.4008 97HSD C 1171 7.963 5.935 5.291 0.1782 -0.2773 0.5548 97HSD O 1172 7.934 5.838 5.360 -0.0912 -0.6122 0.7964 98ILE N 1173 8.003 6.053 5.343 -0.0559 0.0945 -0.1705 98ILE HN 1174 8.055 6.109 5.279 0.4234 -0.4613 -0.2752 98ILE CA 1175 7.997 6.095 5.484 0.0003 0.2442 0.0651 98ILE HA 1176 8.033 6.197 5.485 1.0341 -0.1042 -0.2578 98ILE CB 1177 7.857 6.087 5.553 0.5376 -0.1506 0.7350 98ILE HB 1178 7.838 5.990 5.603 -0.3388 0.4716 1.6420 98ILE CG2 1179 7.853 6.201 5.654 -0.0037 0.3747 0.2587 98ILE HG21 1180 7.753 6.194 5.701 0.7949 -0.7092 1.8635 98ILE HG22 1181 7.872 6.301 5.608 -0.2554 -0.1882 -1.1133 98ILE HG23 1182 7.931 6.195 5.733 0.6107 0.0518 -0.3635 98ILE CG1 1183 7.733 6.102 5.457 -1.0138 0.8429 -0.2327 98ILE HG11 1184 7.645 6.085 5.523 0.8773 -1.8146 1.8517 98ILE HG12 1185 7.729 6.016 5.386 1.8352 1.2330 -1.0042 98ILE CD 1186 7.718 6.225 5.372 0.5024 0.1829 -0.1742 98ILE HD1 1187 7.782 6.219 5.282 -0.7746 1.6944 -1.2480 98ILE HD2 1188 7.740 6.316 5.432 0.2804 -0.9854 1.7471 98ILE HD3 1189 7.615 6.229 5.330 0.2032 1.7195 0.6299 98ILE C 1190 8.095 6.022 5.577 0.1047 -0.7199 -0.3925 98ILE O 1191 8.137 6.078 5.679 -0.1574 -0.0780 -0.1344 99ASN N 1192 8.145 5.901 5.549 0.6232 -0.3693 -0.5000 99ASN HN 1193 8.123 5.858 5.462 1.8171 1.2069 -1.6234 99ASN CA 1194 8.221 5.825 5.642 0.2614 0.1759 0.1818 99ASN HA 1195 8.240 5.884 5.730 -0.3489 1.2238 -0.3700 99ASN CB 1196 8.117 5.708 5.682 -0.9935 -0.3064 0.6190 99ASN HB1 1197 8.059 5.677 5.593 -1.2609 0.6876 0.4296 99ASN HB2 1198 8.049 5.774 5.740 -2.3053 0.0587 -1.2393 99ASN CG 1199 8.160 5.599 5.776 0.4400 0.2816 0.5384 99ASN OD1 1200 8.278 5.596 5.816 0.1975 -0.3452 -0.3556 99ASN ND2 1201 8.072 5.508 5.813 0.2598 -0.4847 -0.3453 99ASN HD21 1202 8.096 5.469 5.901 -0.1576 -0.2825 -0.1392 99ASN HD22 1203 7.982 5.496 5.770 -0.5894 -0.9083 1.4470 99ASN C 1204 8.350 5.765 5.585 0.0962 0.6509 -0.3629 99ASN O 1205 8.349 5.712 5.474 -0.4951 -0.0868 0.0833 100PRO N 1206 8.459 5.759 5.664 0.6240 0.1917 0.0921 100PRO CD 1207 8.482 5.866 5.758 0.1227 1.1410 0.2569 100PRO HD1 1208 8.443 5.823 5.853 1.5011 -2.7642 -0.7476 100PRO HD2 1209 8.433 5.962 5.731 1.0275 1.6920 0.5146 100PRO CA 1210 8.583 5.692 5.619 -0.3996 -0.6358 0.1459 100PRO HA 1211 8.609 5.728 5.521 -1.3947 -2.3043 -0.7714 100PRO CB 1212 8.676 5.735 5.731 -0.1771 0.4865 -1.0843 100PRO HB1 1213 8.786 5.725 5.719 0.1058 -0.9746 1.8244 100PRO HB2 1214 8.656 5.667 5.817 1.1501 2.7201 1.1358 100PRO CG 1215 8.635 5.868 5.776 0.5353 -1.6709 -0.6078 100PRO HG1 1216 8.679 5.894 5.874 -1.2112 -2.9710 0.5969 100PRO HG2 1217 8.676 5.943 5.706 0.4277 0.3314 1.3909 100PRO C 1218 8.571 5.545 5.599 0.2130 0.3561 -0.7136 100PRO O 1219 8.629 5.497 5.500 -0.5422 -0.3478 0.6293 101ALA N 1220 8.491 5.470 5.675 0.7994 -0.5151 -0.1311 101ALA HN 1221 8.433 5.522 5.737 1.5614 0.4640 -0.2294 101ALA CA 1222 8.466 5.333 5.657 0.2147 0.5112 -0.6979 101ALA HA 1223 8.562 5.282 5.655 -0.7210 -1.4596 0.7806 101ALA CB 1224 8.374 5.284 5.772 -0.1392 0.2988 0.8083 101ALA HB1 1225 8.356 5.174 5.773 3.1241 -0.3117 0.8252 101ALA HB2 1226 8.271 5.327 5.766 -0.4744 -0.5945 -0.2790 101ALA HB3 1227 8.408 5.312 5.874 0.8044 -0.5212 0.7286 101ALA C 1228 8.401 5.306 5.519 0.4218 0.2190 -1.2396 101ALA O 1229 8.443 5.221 5.444 0.1299 -0.0427 0.0883 102VAL N 1230 8.299 5.393 5.476 -0.1483 0.1068 0.6372 102VAL HN 1231 8.265 5.463 5.539 -2.0054 2.5064 -2.7267 102VAL CA 1232 8.224 5.392 5.344 0.1492 0.0147 -0.9400 102VAL HA 1233 8.188 5.290 5.345 -1.2311 0.4722 -1.1879 102VAL CB 1234 8.110 5.487 5.356 -0.1229 0.0133 -0.3736 102VAL HB 1235 8.147 5.582 5.402 2.0576 1.5321 -4.7353 102VAL CG1 1236 8.044 5.504 5.215 -0.1192 -0.1845 0.1242 102VAL HG11 1237 7.950 5.563 5.227 -0.8907 -1.8448 3.4460 102VAL HG12 1238 8.021 5.406 5.168 -1.3001 0.0037 0.2754 102VAL HG13 1239 8.116 5.559 5.150 2.5054 -1.4623 1.7609 102VAL CG2 1240 8.007 5.440 5.462 -0.0476 0.0607 -0.4584 102VAL HG21 1241 7.931 5.520 5.465 0.0512 0.1733 -0.8886 102VAL HG22 1242 8.051 5.422 5.562 0.5438 0.7595 -0.5790 102VAL HG23 1243 7.956 5.346 5.433 -0.3764 0.0567 0.1168 102VAL C 1244 8.315 5.420 5.229 0.3021 0.6427 0.2436 102VAL O 1245 8.330 5.341 5.136 -0.3917 -0.0412 0.1878 103THR N 1246 8.396 5.531 5.240 0.4920 -0.8782 -0.3819 103THR HN 1247 8.375 5.591 5.317 0.3362 -1.3654 -0.0437 103THR CA 1248 8.494 5.582 5.139 0.2658 0.8194 -1.0689 103THR HA 1249 8.437 5.596 5.048 0.6165 -1.4455 -1.6980 103THR CB 1250 8.552 5.711 5.178 -0.2434 0.0412 -0.2810 103THR HB 1251 8.595 5.713 5.281 -0.2118 1.3756 -0.3022 103THR OG1 1252 8.450 5.808 5.189 -0.5402 -0.3698 -0.9665 103THR HG1 1253 8.436 5.809 5.284 0.8923 0.8229 -0.7431 103THR CG2 1254 8.660 5.755 5.075 0.5904 -0.1233 0.2291 103THR HG21 1255 8.671 5.864 5.094 -1.7264 0.1483 0.3952 103THR HG22 1256 8.605 5.745 4.979 -1.3652 0.0291 1.2631 103THR HG23 1257 8.755 5.701 5.090 1.4620 1.3179 0.0516 103THR C 1258 8.605 5.479 5.115 -0.2606 0.7830 -0.3584 103THR O 1259 8.642 5.451 5.001 0.1901 -0.1899 -0.3639 104PHE N 1260 8.654 5.407 5.228 0.9708 0.2129 -0.2017 104PHE HN 1261 8.639 5.442 5.321 -0.8747 1.4268 -0.9036 104PHE CA 1262 8.746 5.292 5.229 -0.1824 0.6254 0.4853 104PHE HA 1263 8.835 5.311 5.172 -0.5525 0.6850 -0.0780 104PHE CB 1264 8.797 5.249 5.366 0.5809 0.8520 0.0560 104PHE HB1 1265 8.708 5.219 5.425 1.0753 -0.5202 0.1442 104PHE HB2 1266 8.849 5.331 5.419 -0.8277 2.3534 -0.7901 104PHE CG 1267 8.890 5.129 5.377 -0.4207 0.1528 -0.2130 104PHE CD1 1268 9.019 5.137 5.317 0.9166 -0.8023 0.3401 104PHE HD1 1269 9.053 5.231 5.277 -0.1175 -1.0632 -1.2710 104PHE CE1 1270 9.095 5.020 5.303 0.6056 -0.7152 0.8372 104PHE HE1 1271 9.190 5.034 5.253 -0.0309 3.3738 0.4738 104PHE CZ 1272 9.039 4.898 5.352 -0.3549 0.6203 -0.0592 104PHE HZ 1273 9.094 4.806 5.347 -2.2331 -0.5038 -1.2006 104PHE CD2 1274 8.843 5.010 5.436 -0.2466 -0.2209 -0.0084 104PHE HD2 1275 8.743 4.996 5.474 0.1077 -1.7770 0.4084 104PHE CE2 1276 8.917 4.890 5.414 -0.0640 -0.7266 -0.9076 104PHE HE2 1277 8.875 4.797 5.450 1.3546 -0.7270 0.8962 104PHE C 1278 8.685 5.171 5.156 -1.0743 0.0203 0.4295 104PHE O 1279 8.740 5.107 5.067 -0.0263 0.5719 -0.5595 105GLY N 1280 8.559 5.136 5.187 0.0144 0.3172 0.0243 105GLY HN 1281 8.515 5.183 5.263 -0.0332 -0.4128 0.4592 105GLY CA 1282 8.499 5.008 5.126 0.3036 -0.4461 0.1698 105GLY HA1 1283 8.399 5.011 5.167 0.4089 0.7792 0.3694 105GLY HA2 1284 8.564 4.928 5.157 -0.3026 -0.3451 1.8256 105GLY C 1285 8.475 5.009 4.984 0.9923 0.0885 0.8718 105GLY O 1286 8.487 4.907 4.911 -0.6077 -0.5525 -0.0616 106LEU N 1287 8.428 5.121 4.937 -0.7166 -0.0832 0.6731 106LEU HN 1288 8.399 5.192 5.001 0.2039 -1.3762 2.6192 106LEU CA 1289 8.409 5.157 4.802 0.2965 -0.6115 0.0049 106LEU HA 1290 8.367 5.080 4.740 2.5507 -0.8835 -1.3010 106LEU CB 1291 8.317 5.290 4.785 0.2026 -0.2285 0.0925 106LEU HB1 1292 8.297 5.327 4.682 0.1988 -0.4370 0.0182 106LEU HB2 1293 8.347 5.378 4.846 0.3218 -0.1981 -0.0092 106LEU CG 1294 8.176 5.283 4.851 -0.3768 -0.5527 0.1695 106LEU HG 1295 8.185 5.242 4.954 -0.9849 0.5203 0.6717 106LEU CD1 1296 8.107 5.421 4.861 -0.2305 0.3255 0.7521 106LEU HD11 1297 8.149 5.499 4.928 -0.8418 1.7943 -0.5272 106LEU HD12 1298 8.005 5.409 4.903 -0.0689 1.9843 1.7095 106LEU HD13 1299 8.092 5.462 4.759 0.2704 -4.2117 -1.3978 106LEU CD2 1300 8.093 5.194 4.751 0.1881 -0.1308 0.5731 106LEU HD21 1301 8.097 5.233 4.648 0.8701 -2.2593 -0.2686 106LEU HD22 1302 7.986 5.193 4.784 0.5299 0.9223 1.7872 106LEU HD23 1303 8.139 5.093 4.740 -0.1287 -0.0850 -1.5530 106LEU C 1304 8.540 5.185 4.722 0.1733 0.1764 -0.3190 106LEU O 1305 8.546 5.161 4.599 -0.0368 0.3839 -0.6238 107LEU N 1306 8.650 5.226 4.792 -0.5364 -0.1156 0.4909 107LEU HN 1307 8.642 5.250 4.889 3.4943 1.0527 0.7095 107LEU CA 1308 8.785 5.226 4.745 0.3940 -0.0711 -0.3170 107LEU HA 1309 8.784 5.270 4.646 -1.2737 -1.5492 -1.0092 107LEU CB 1310 8.882 5.301 4.841 0.8114 -0.1310 0.0681 107LEU HB1 1311 8.881 5.262 4.946 -0.6384 0.9920 0.5065 107LEU HB2 1312 8.859 5.410 4.839 -0.4542 -0.3196 1.8971 107LEU CG 1313 9.030 5.292 4.804 0.1653 0.1412 0.1992 107LEU HG 1314 9.058 5.185 4.797 -1.4287 -0.4581 1.8525 107LEU CD1 1315 9.064 5.353 4.674 0.3942 -0.3340 1.0218 107LEU HD11 1316 9.028 5.458 4.669 1.9546 0.2077 0.6241 107LEU HD12 1317 9.023 5.300 4.585 3.4796 -2.0610 0.5003 107LEU HD13 1318 9.174 5.354 4.660 0.4920 -1.7558 1.5755 107LEU CD2 1319 9.114 5.348 4.918 -0.1438 0.2108 -0.3308 107LEU HD21 1320 9.108 5.292 5.013 -0.7798 -0.9968 -1.0641 107LEU HD22 1321 9.075 5.449 4.943 -0.4191 0.2646 -0.9622 107LEU HD23 1322 9.222 5.353 4.892 -0.0293 0.5131 0.2014 107LEU C 1323 8.827 5.083 4.711 0.9743 -0.5691 0.2584 107LEU O 1324 8.873 5.061 4.600 0.2878 -0.2721 0.0308 108LEU N 1325 8.806 4.984 4.802 -0.0396 0.0771 -0.1444 108LEU HN 1326 8.770 4.995 4.894 1.5879 -0.3091 0.5627 108LEU CA 1327 8.843 4.838 4.771 0.3714 -0.2067 0.7356 108LEU HA 1328 8.948 4.823 4.750 -0.4645 -3.1531 -2.1291 108LEU CB 1329 8.805 4.755 4.899 0.2964 0.1680 -0.1082 108LEU HB1 1330 8.828 4.650 4.870 1.4993 0.4529 -0.2229 108LEU HB2 1331 8.700 4.763 4.935 1.0170 0.3759 2.0442 108LEU CG 1332 8.905 4.784 5.017 0.3747 0.7086 0.6541 108LEU HG 1333 8.898 4.889 5.054 -0.1819 0.3354 1.6343 108LEU CD1 1334 8.866 4.682 5.125 -0.8651 0.4689 -0.1600 108LEU HD11 1335 8.796 4.604 5.087 -1.4563 0.6606 0.4974 108LEU HD12 1336 8.814 4.742 5.202 0.5823 0.1956 1.0839 108LEU HD13 1337 8.956 4.624 5.156 -1.5782 -0.2909 0.5281 108LEU CD2 1338 9.051 4.765 4.978 -0.6069 -0.8996 -0.4362 108LEU HD21 1339 9.068 4.660 4.945 2.6486 -1.1036 1.5157 108LEU HD22 1340 9.121 4.775 5.063 0.3683 -0.7200 -1.2415 108LEU HD23 1341 9.086 4.843 4.908 0.9915 -0.0154 1.2635 108LEU C 1342 8.774 4.779 4.641 0.0995 -0.9261 -0.4857 108LEU O 1343 8.827 4.706 4.560 0.0317 0.3736 0.1287 109ALA N 1344 8.645 4.815 4.624 -0.0910 0.4234 -0.4144 109ALA HN 1345 8.608 4.893 4.674 -0.8377 0.1773 -0.5676 109ALA CA 1346 8.564 4.770 4.506 -0.3781 0.4746 -1.1988 109ALA HA 1347 8.595 4.669 4.487 0.7943 0.7395 -0.8202 109ALA CB 1348 8.423 4.770 4.545 0.4898 0.6167 -0.0869 109ALA HB1 1349 8.358 4.719 4.471 -0.2544 2.7266 -0.9443 109ALA HB2 1350 8.379 4.870 4.564 0.0680 0.6735 -1.3173 109ALA HB3 1351 8.402 4.698 4.627 4.1029 -0.6510 -0.1047 109ALA C 1352 8.586 4.850 4.381 0.2145 -0.0824 -1.0360 109ALA O 1353 8.503 4.853 4.291 -0.3189 -0.2705 0.2052 110ARG N 1354 8.693 4.937 4.380 0.0909 -0.1503 0.0976 110ARG HN 1355 8.744 4.956 4.464 -0.3070 -1.7447 0.7404 110ARG CA 1356 8.726 5.016 4.257 -0.2601 0.2925 -0.1802 110ARG HA 1357 8.808 5.077 4.290 0.0436 0.0276 -0.4403 110ARG CB 1358 8.779 4.931 4.145 -0.5668 0.2814 -0.1360 110ARG HB1 1359 8.794 4.994 4.055 -0.5958 -1.9664 -1.8122 110ARG HB2 1360 8.695 4.862 4.120 -0.7438 0.9618 -1.4921 110ARG CG 1361 8.908 4.850 4.186 0.1439 0.2158 -0.3727 110ARG HG1 1362 8.890 4.795 4.281 -1.7390 -0.0884 -0.8704 110ARG HG2 1363 8.982 4.929 4.211 -1.0450 1.0185 0.7701 110ARG CD 1364 8.944 4.758 4.073 0.0258 -0.1182 0.1874 110ARG HD1 1365 8.938 4.806 3.974 2.9058 2.3245 1.0425 110ARG HD2 1366 8.879 4.668 4.067 1.0149 -0.8874 0.5803 110ARG NE 1367 9.084 4.710 4.096 -0.9242 -0.1299 -0.5661 110ARG HE 1368 9.124 4.731 4.185 0.2116 0.1190 -1.1255 110ARG CZ 1369 9.140 4.602 4.046 0.4137 0.4762 -0.1570 110ARG NH1 1370 9.247 4.547 4.093 0.6258 0.2332 -0.0683 110ARG HH11 1371 9.278 4.590 4.179 -0.4856 -1.5731 1.3137 110ARG HH12 1372 9.266 4.452 4.067 0.0513 -0.3206 1.3824 110ARG NH2 1373 9.106 4.562 3.922 0.5547 -0.5860 -0.0427 110ARG HH21 1374 9.038 4.613 3.871 3.4229 2.5364 -1.1136 110ARG HH22 1375 9.156 4.482 3.889 1.1024 -0.2196 -0.1073 110ARG C 1376 8.615 5.112 4.214 -0.0322 0.0963 0.7843 110ARG O 1377 8.592 5.144 4.096 -0.0019 0.1399 -0.0040 111LYS N 1378 8.538 5.167 4.309 -0.2501 -0.2340 0.2591 111LYS HN 1379 8.568 5.147 4.402 0.4062 -0.1771 0.0671 111LYS CA 1380 8.436 5.272 4.279 -0.1976 -0.2562 0.4139 111LYS HA 1381 8.404 5.277 4.176 0.9314 1.5527 0.1108 111LYS CB 1382 8.302 5.245 4.356 -0.4524 -0.6960 -0.3897 111LYS HB1 1383 8.216 5.306 4.322 0.1171 1.4568 1.7507 111LYS HB2 1384 8.310 5.279 4.461 1.5470 0.8628 -0.9797 111LYS CG 1385 8.258 5.099 4.356 0.6985 -0.0308 -0.0810 111LYS HG1 1386 8.168 5.090 4.420 1.6747 -0.5567 1.2620 111LYS HG2 1387 8.334 5.034 4.404 0.9267 -1.0347 -1.7122 111LYS CD 1388 8.223 5.042 4.225 0.1227 -0.3870 0.1680 111LYS HD1 1389 8.207 4.933 4.235 3.0289 -1.0572 -1.3165 111LYS HD2 1390 8.308 5.052 4.154 0.4530 1.0808 0.7247 111LYS CE 1391 8.103 5.119 4.165 0.3782 0.6483 -0.8866 111LYS HE1 1392 8.138 5.222 4.143 0.1748 1.2143 1.2263 111LYS HE2 1393 8.017 5.127 4.234 0.3042 -0.0044 -0.8915 111LYS NZ 1394 8.050 5.057 4.044 0.0795 0.6673 -0.0395 111LYS HZ1 1395 8.033 4.955 4.050 -1.6754 0.8392 -1.4045 111LYS HZ2 1396 8.117 5.070 3.965 1.7415 -0.2009 1.1523 111LYS HZ3 1397 7.960 5.103 4.021 -0.9134 -1.3747 -0.4139 111LYS C 1398 8.475 5.416 4.315 0.1528 -0.2807 -0.2664 111LYS O 1399 8.417 5.512 4.265 0.1272 0.3317 0.4714 112VAL N 1400 8.583 5.434 4.389 -0.1800 -0.3848 0.0480 112VAL HN 1401 8.637 5.360 4.430 -0.6063 -1.5370 -1.3832 112VAL CA 1402 8.640 5.563 4.432 0.1922 0.0573 0.4880 112VAL HA 1403 8.592 5.640 4.372 -2.2177 -0.1887 1.9611 112VAL CB 1404 8.616 5.590 4.586 0.5374 -0.1439 -0.3166 112VAL HB 1405 8.654 5.505 4.647 0.3159 -0.8347 -1.1257 112VAL CG1 1406 8.693 5.712 4.641 -0.8901 -0.3968 1.0100 112VAL HG11 1407 8.804 5.706 4.641 -0.7540 1.2165 -0.6897 112VAL HG12 1408 8.658 5.738 4.743 0.8279 -0.0414 1.5468 112VAL HG13 1409 8.673 5.800 4.576 -0.0374 0.4520 1.8539 112VAL CG2 1410 8.466 5.617 4.617 -0.3393 0.1650 0.3101 112VAL HG21 1411 8.424 5.515 4.602 3.9967 -1.7346 -0.2592 112VAL HG22 1412 8.424 5.688 4.542 0.0024 -0.5372 -0.5752 112VAL HG23 1413 8.443 5.654 4.719 -1.4688 1.6431 -0.4325 112VAL C 1414 8.788 5.543 4.409 -0.1020 0.0990 -0.2813 112VAL O 1415 8.837 5.434 4.442 0.6549 0.2053 0.0211 113SER N 1416 8.871 5.637 4.349 0.6434 -0.6223 -0.0619 113SER HN 1417 8.838 5.725 4.317 -1.3691 -0.1800 2.8804 113SER CA 1418 9.011 5.613 4.336 0.6775 0.5374 -0.3730 113SER HA 1419 9.021 5.513 4.296 0.0348 -1.2054 3.3303 113SER CB 1420 9.078 5.706 4.237 -0.8520 0.2260 -0.1927 113SER HB1 1421 9.011 5.709 4.148 1.2887 -0.6519 -1.9177 113SER HB2 1422 9.169 5.651 4.206 -0.1045 0.7861 0.9243 113SER OG 1423 9.103 5.834 4.283 -0.2949 -0.6963 -0.5109 113SER HG1 1424 9.079 5.896 4.213 -1.3984 -1.1090 -0.5171 113SER C 1425 9.087 5.624 4.466 0.3833 -0.8245 -0.3808 113SER O 1426 9.033 5.689 4.561 -0.3851 0.1477 0.2778 114LEU N 1427 9.209 5.573 4.472 -0.6993 -0.9093 -0.5566 114LEU HN 1428 9.251 5.529 4.392 2.2417 2.5330 -1.1440 114LEU CA 1429 9.294 5.587 4.590 0.6411 -0.0613 0.2881 114LEU HA 1430 9.238 5.554 4.677 0.6174 3.0062 1.5454 114LEU CB 1431 9.430 5.510 4.573 -0.0423 0.0676 -0.2658 114LEU HB1 1432 9.483 5.539 4.480 0.3536 -0.0413 -0.0773 114LEU HB2 1433 9.400 5.404 4.556 -2.7507 0.7345 -0.1822 114LEU CG 1434 9.540 5.515 4.684 -0.2821 -0.0230 -0.1343 114LEU HG 1435 9.584 5.617 4.676 0.0575 -0.1846 -0.3408 114LEU CD1 1436 9.505 5.509 4.829 0.1460 -1.4738 0.9236 114LEU HD11 1437 9.603 5.488 4.876 0.8968 -2.9563 -1.1605 114LEU HD12 1438 9.435 5.430 4.864 -1.5184 0.4771 2.2575 114LEU HD13 1439 9.470 5.606 4.871 1.2524 -0.5849 -0.1448 114LEU CD2 1440 9.646 5.401 4.659 -0.4053 -0.0816 1.1023 114LEU HD21 1441 9.692 5.424 4.560 -0.8352 -0.5113 0.8005 114LEU HD22 1442 9.595 5.303 4.646 1.8717 -1.2794 0.7426 114LEU HD23 1443 9.721 5.403 4.740 3.0839 2.0557 -1.8374 114LEU C 1444 9.329 5.732 4.622 -0.2140 -0.0189 -0.0210 114LEU O 1445 9.340 5.772 4.739 -0.1419 0.5374 0.3874 115ILE N 1446 9.360 5.815 4.522 0.2993 -0.0017 -0.2562 115ILE HN 1447 9.359 5.796 4.424 0.9633 1.2595 -0.5269 115ILE CA 1448 9.393 5.949 4.545 -0.0698 -0.1443 -0.0545 115ILE HA 1449 9.475 5.959 4.615 -0.1069 -2.9587 0.5052 115ILE CB 1450 9.447 6.018 4.416 -0.0943 -0.2376 -0.5531 115ILE HB 1451 9.373 6.009 4.333 -0.3814 2.8532 -0.7550 115ILE CG2 1452 9.472 6.172 4.432 -0.2422 -0.4498 0.1641 115ILE HG21 1453 9.374 6.225 4.442 0.1916 0.1178 1.8151 115ILE HG22 1454 9.530 6.207 4.344 -0.5812 -1.9479 -0.6804 115ILE HG23 1455 9.529 6.201 4.523 1.5623 2.9890 -1.8516 115ILE CG1 1456 9.584 5.950 4.373 -0.6421 0.0910 0.0426 115ILE HG11 1457 9.569 5.889 4.282 -0.3734 0.3309 -0.1644 115ILE HG12 1458 9.600 5.882 4.459 -2.6457 -0.6608 -0.1167 115ILE CD 1459 9.709 6.039 4.355 -0.1261 0.1209 -0.9055 115ILE HD1 1460 9.689 6.106 4.269 -2.0189 0.1731 -0.4460 115ILE HD2 1461 9.792 5.971 4.325 -0.3887 -0.3887 -0.4977 115ILE HD3 1462 9.737 6.105 4.440 -2.0864 -1.0854 0.7847 115ILE C 1463 9.271 6.030 4.600 0.1336 0.0769 -0.5274 115ILE O 1464 9.280 6.118 4.688 0.1142 -0.0668 -0.0069 116ARG N 1465 9.151 6.009 4.535 -0.4863 0.0331 0.3033 116ARG HN 1466 9.141 5.944 4.460 -2.3725 2.2115 -1.4550 116ARG CA 1467 9.020 6.075 4.575 0.1053 -0.3722 -0.2540 116ARG HA 1468 9.032 6.182 4.569 0.2259 -0.1749 2.3580 116ARG CB 1469 8.903 6.038 4.487 0.0467 0.3370 0.2453 116ARG HB1 1470 8.888 5.928 4.492 1.5837 0.0862 -0.3238 116ARG HB2 1471 8.924 6.059 4.380 -0.9766 -0.0105 -0.0349 116ARG CG 1472 8.768 6.108 4.538 -0.0730 0.2832 0.1507 116ARG HG1 1473 8.787 6.211 4.575 -1.2168 0.9322 -0.9950 116ARG HG2 1474 8.739 6.034 4.616 1.9932 -4.0237 -2.7131 116ARG CD 1475 8.647 6.098 4.445 0.6109 0.3186 0.7638 116ARG HD1 1476 8.553 6.128 4.496 1.3515 -1.8509 3.6965 116ARG HD2 1477 8.637 5.992 4.413 1.8041 0.1523 0.8758 116ARG NE 1478 8.691 6.175 4.328 0.4629 -0.6529 0.7238 116ARG HE 1479 8.777 6.154 4.281 0.0494 1.3208 -1.1068 116ARG CZ 1480 8.624 6.276 4.276 0.1604 -0.2827 0.3608 116ARG NH1 1481 8.510 6.326 4.312 -0.0625 -0.4732 -0.3703 116ARG HH11 1482 8.485 6.279 4.396 -0.2571 -1.7792 -1.1355 116ARG HH12 1483 8.458 6.383 4.248 2.3030 0.4300 -1.6539 116ARG NH2 1484 8.678 6.324 4.171 -0.1667 0.2857 -0.4783 116ARG HH21 1485 8.760 6.283 4.131 0.4951 0.2567 0.8561 116ARG HH22 1486 8.634 6.403 4.128 -1.9789 -0.7187 -0.5536 116ARG C 1487 8.982 6.040 4.717 -0.1961 0.9826 -0.1463 116ARG O 1488 8.953 6.118 4.803 0.4974 -0.3954 0.3625 117ALA N 1489 9.006 5.915 4.763 1.4603 0.3179 0.6019 117ALA HN 1490 9.041 5.849 4.697 0.4049 1.5707 -1.3138 117ALA CA 1491 8.971 5.863 4.897 -0.1776 -0.5114 0.2166 117ALA HA 1492 8.869 5.887 4.926 -0.6981 -2.1711 -0.1544 117ALA CB 1493 8.984 5.711 4.891 0.5603 -0.0038 -0.3112 117ALA HB1 1494 8.907 5.653 4.836 -0.7747 0.0528 1.3802 117ALA HB2 1495 8.970 5.670 4.994 -0.9877 -0.3755 -0.6418 117ALA HB3 1496 9.087 5.678 4.866 0.0815 -0.7551 -1.3752 117ALA C 1497 9.056 5.917 5.006 0.0258 -0.6700 0.1552 117ALA O 1498 8.998 5.951 5.104 -0.3014 0.6136 0.5289 118VAL N 1499 9.191 5.937 4.990 0.5838 0.3752 0.0634 118VAL HN 1500 9.227 5.902 4.904 2.1056 4.0309 -0.9803 118VAL CA 1501 9.281 5.997 5.080 -0.0674 -0.0631 0.0192 118VAL HA 1502 9.262 5.945 5.173 -1.9999 0.1088 -0.2367 118VAL CB 1503 9.431 5.986 5.041 -0.5583 -0.4531 0.3758 118VAL HB 1504 9.445 6.018 4.935 2.1003 -1.9295 0.2173 118VAL CG1 1505 9.518 6.065 5.146 0.0567 0.8958 0.0197 118VAL HG11 1506 9.620 6.025 5.126 -0.3017 0.1770 -0.3884 118VAL HG12 1507 9.488 6.043 5.251 -2.8069 0.7377 -0.7502 118VAL HG13 1508 9.521 6.173 5.121 0.0797 0.5467 -1.5548 118VAL CG2 1509 9.462 5.834 5.045 -0.0354 -0.2759 -0.2012 118VAL HG21 1510 9.477 5.805 5.152 -0.1672 -1.4244 -0.4798 118VAL HG22 1511 9.558 5.828 4.990 0.4188 -0.1109 0.5572 118VAL HG23 1512 9.389 5.767 4.995 -0.7028 0.0907 0.2627 118VAL C 1513 9.240 6.133 5.104 0.0998 0.0106 0.3077 118VAL O 1514 9.229 6.187 5.213 0.3192 0.2052 -0.2581 119GLY N 1515 9.194 6.201 4.993 0.0147 -0.4102 -0.3378 119GLY HN 1516 9.193 6.158 4.902 0.9192 1.9427 -1.5509 119GLY CA 1517 9.141 6.339 5.001 1.1419 -0.5983 0.8048 119GLY HA1 1518 9.114 6.370 4.901 -2.2020 -0.5335 1.5940 119GLY HA2 1519 9.213 6.399 5.054 1.7322 -0.0430 -0.5766 119GLY C 1520 9.008 6.351 5.069 -0.1828 0.2335 -1.0655 119GLY O 1521 8.992 6.437 5.157 0.3355 0.2937 -0.6353 120TYR N 1522 8.903 6.265 5.037 0.2389 -0.1472 0.0387 120TYR HN 1523 8.909 6.196 4.965 2.9996 -0.0246 0.0466 120TYR CA 1524 8.778 6.257 5.114 0.3699 -0.5161 0.7360 120TYR HA 1525 8.728 6.353 5.111 0.7579 -0.3415 -0.8983 120TYR CB 1526 8.683 6.148 5.045 0.1793 0.0574 -0.3991 120TYR HB1 1527 8.619 6.092 5.117 -0.0976 2.5740 1.4721 120TYR HB2 1528 8.757 6.080 4.998 -1.3795 -0.4792 -2.2226 120TYR CG 1529 8.599 6.187 4.927 -0.3734 0.2023 0.4075 120TYR CD1 1530 8.650 6.256 4.811 0.2000 0.1322 -0.1737 120TYR HD1 1531 8.755 6.282 4.809 -0.0325 1.1787 -2.8624 120TYR CE1 1532 8.563 6.298 4.706 0.2214 0.2996 -0.4543 120TYR HE1 1533 8.604 6.343 4.617 -2.3017 2.3465 -0.6981 120TYR CZ 1534 8.436 6.250 4.713 0.1140 -0.6035 0.9800 120TYR OH 1535 8.361 6.269 4.595 -0.2507 -0.2423 0.1183 120TYR HH 1536 8.271 6.243 4.616 -0.0605 -0.1516 1.0851 120TYR CD2 1537 8.462 6.150 4.929 0.3825 0.5556 0.1429 120TYR HD2 1538 8.420 6.108 5.020 -0.3813 -1.8430 -1.2256 120TYR CE2 1539 8.382 6.179 4.814 -0.4368 -0.2817 0.3228 120TYR HE2 1540 8.278 6.151 4.818 -1.4540 3.1225 0.9766 120TYR C 1541 8.797 6.225 5.264 -0.0914 -0.3632 0.3635 120TYR O 1542 8.735 6.284 5.351 -0.0987 -0.7480 0.0744 121MET N 1543 8.886 6.127 5.295 0.2501 -0.3971 -0.4130 121MET HN 1544 8.929 6.068 5.227 1.4469 -1.3491 1.1228 121MET CA 1545 8.901 6.096 5.440 0.4368 0.2114 0.0478 121MET HA 1546 8.799 6.087 5.475 0.9737 1.7668 2.1765 121MET CB 1547 8.971 5.957 5.465 0.1431 0.1126 0.2097 121MET HB1 1548 8.985 5.935 5.573 -0.6375 -1.3505 0.0416 121MET HB2 1549 9.063 5.953 5.403 -0.1006 0.9297 -0.2281 121MET CG 1550 8.873 5.849 5.425 0.1142 -0.0294 0.2957 121MET HG1 1551 8.844 5.849 5.318 0.0830 -2.1123 0.2646 121MET HG2 1552 8.778 5.859 5.482 0.8876 0.4181 1.5503 121MET SD 1553 8.929 5.670 5.474 -0.1181 0.2064 -0.2118 121MET CE 1554 8.997 5.613 5.323 0.9476 -0.2795 0.0543 121MET HE1 1555 8.903 5.581 5.272 -0.1560 2.1717 0.3771 121MET HE2 1556 9.057 5.520 5.323 3.3962 1.0280 -3.9185 121MET HE3 1557 9.045 5.700 5.272 0.3788 1.1044 1.7663 121MET C 1558 8.958 6.213 5.529 0.3148 0.4356 0.1523 121MET O 1559 8.909 6.251 5.634 0.0222 -0.6278 0.0662 122VAL N 1560 9.062 6.287 5.475 0.4615 -0.0463 -0.2055 122VAL HN 1561 9.099 6.268 5.385 -1.1097 -2.7843 -0.3918 122VAL CA 1562 9.115 6.400 5.551 0.2633 0.3594 -0.2651 122VAL HA 1563 9.146 6.349 5.641 1.4026 -1.4233 -1.5981 122VAL CB 1564 9.236 6.460 5.471 0.4058 0.5060 -0.0163 122VAL HB 1565 9.217 6.460 5.362 -1.0927 0.1587 0.2197 122VAL CG1 1566 9.294 6.594 5.518 0.6042 0.3490 0.1010 122VAL HG11 1567 9.225 6.674 5.483 -1.1146 -2.2421 -3.0051 122VAL HG12 1568 9.397 6.615 5.483 -0.2616 4.5304 -0.5536 122VAL HG13 1569 9.299 6.592 5.629 0.4418 -1.6528 0.1152 122VAL CG2 1570 9.353 6.355 5.477 -0.2611 -0.3142 -0.6581 122VAL HG21 1571 9.322 6.257 5.435 0.4949 0.1875 -2.4752 122VAL HG22 1572 9.379 6.343 5.584 -1.8209 0.9796 -0.0751 122VAL HG23 1573 9.446 6.391 5.429 0.6351 0.5237 1.5816 122VAL C 1574 9.008 6.510 5.561 -0.4332 0.0910 0.3215 122VAL O 1575 8.977 6.553 5.669 -0.0769 -0.2754 0.1156 123ALA N 1576 8.941 6.538 5.446 0.7096 -0.1434 0.5690 123ALA HN 1577 8.966 6.495 5.360 -0.7572 0.4893 -0.2218 123ALA CA 1578 8.823 6.625 5.439 -0.2076 0.1417 -0.0625 123ALA HA 1579 8.842 6.731 5.451 -4.4345 1.1723 -0.8940 123ALA CB 1580 8.755 6.618 5.300 0.5360 -0.2808 -0.7562 123ALA HB1 1581 8.668 6.686 5.287 2.5483 2.1431 -2.6274 123ALA HB2 1582 8.741 6.513 5.268 -2.3190 -0.3306 0.3788 123ALA HB3 1583 8.827 6.659 5.225 2.3195 -0.6401 0.6872 123ALA C 1584 8.716 6.594 5.548 0.0235 -0.2872 0.1187 123ALA O 1585 8.655 6.681 5.609 -0.4616 0.0260 0.2421 124GLN N 1586 8.684 6.462 5.561 -0.1728 -0.2091 -0.7173 124GLN HN 1587 8.724 6.394 5.500 -1.9443 -0.5289 -1.5836 124GLN CA 1588 8.590 6.423 5.661 0.1609 0.6533 0.3676 124GLN HA 1589 8.511 6.496 5.651 0.5890 1.0075 -0.5621 124GLN CB 1590 8.532 6.282 5.627 0.6152 -0.2653 -0.5679 124GLN HB1 1591 8.459 6.246 5.702 1.4085 2.5619 1.7456 124GLN HB2 1592 8.614 6.207 5.636 0.4253 -0.2725 1.8004 124GLN CG 1593 8.443 6.268 5.499 -0.8911 -0.1635 -0.1800 124GLN HG1 1594 8.483 6.333 5.419 0.7656 0.0240 0.7606 124GLN HG2 1595 8.343 6.310 5.525 -0.2533 0.4784 1.3636 124GLN CD 1596 8.434 6.126 5.438 0.4766 -0.3998 0.0280 124GLN OE1 1597 8.508 6.035 5.478 -0.1079 -0.6502 -0.1045 124GLN NE2 1598 8.350 6.116 5.338 0.0856 0.4838 0.4940 124GLN HE21 1599 8.279 6.181 5.311 0.6708 0.6170 -0.8132 124GLN HE22 1600 8.372 6.042 5.276 -1.6281 0.4231 -0.0952 124GLN C 1601 8.632 6.442 5.806 -0.0383 -0.0302 -0.1427 124GLN O 1602 8.546 6.479 5.885 -0.7056 0.2309 -0.0094 125CYS N 1603 8.757 6.410 5.843 -0.2532 -0.2104 -0.5064 125CYS HN 1604 8.822 6.379 5.774 0.6022 2.2650 -0.9033 125CYS CA 1605 8.797 6.434 5.979 0.0060 0.2244 -0.6085 125CYS HA 1606 8.734 6.376 6.046 -2.0248 3.5924 0.6295 125CYS CB 1607 8.945 6.380 6.006 -0.1803 0.9443 0.4048 125CYS HB1 1608 8.956 6.392 6.116 0.0310 -1.9809 0.7855 125CYS HB2 1609 9.025 6.438 5.955 1.4052 -1.0449 0.4705 125CYS SG 1610 8.959 6.210 5.962 -0.2685 -0.3747 0.5463 125CYS HG1 1611 8.965 6.212 5.830 -0.6156 -1.0663 0.5143 125CYS C 1612 8.783 6.578 6.023 -0.4185 0.0961 -0.2949 125CYS O 1613 8.732 6.608 6.129 -0.4458 0.4111 -0.7824 126LEU N 1614 8.835 6.673 5.936 -0.4106 0.0092 -0.4180 126LEU HN 1615 8.893 6.661 5.856 2.7833 -1.4442 1.8674 126LEU CA 1616 8.821 6.814 5.960 0.1115 0.1981 0.2978 126LEU HA 1617 8.876 6.833 6.051 1.2711 1.4081 -0.6214 126LEU CB 1618 8.892 6.887 5.845 -0.0113 -0.2173 0.0301 126LEU HB1 1619 8.887 6.992 5.881 1.8191 0.2805 -1.0373 126LEU HB2 1620 8.836 6.882 5.749 0.7884 -2.1899 -0.3844 126LEU CG 1621 9.041 6.843 5.833 -0.6732 -0.4022 -0.2291 126LEU HG 1622 9.046 6.732 5.831 0.0261 -0.3794 0.2511 126LEU CD1 1623 9.105 6.897 5.706 0.3795 1.0016 0.2868 126LEU HD11 1624 9.071 6.836 5.619 -2.3239 1.6898 0.7613 126LEU HD12 1625 9.214 6.880 5.719 0.4928 -0.5682 -2.0189 126LEU HD13 1626 9.086 7.004 5.683 -0.5360 0.3455 -2.4575 126LEU CD2 1627 9.123 6.878 5.954 -0.3045 -0.1171 0.2034 126LEU HD21 1628 9.096 6.980 5.988 -1.2342 -0.7276 1.3514 126LEU HD22 1629 9.231 6.877 5.925 0.2101 1.2329 1.9299 126LEU HD23 1630 9.107 6.805 6.036 1.5435 0.4624 1.1426 126LEU C 1631 8.688 6.859 5.981 0.0481 -0.1675 -0.0502 126LEU O 1632 8.661 6.934 6.077 -0.2394 0.1411 0.0347 127GLY N 1633 8.585 6.818 5.907 0.6198 0.4001 0.0367 127GLY HN 1634 8.613 6.768 5.825 0.5719 1.1940 -0.4714 127GLY CA 1635 8.441 6.835 5.933 0.0057 0.4209 0.5384 127GLY HA1 1636 8.402 6.782 5.847 1.7742 -2.0057 1.1124 127GLY HA2 1637 8.429 6.942 5.928 -0.7061 0.4862 2.7272 127GLY C 1638 8.386 6.785 6.060 0.0862 0.4271 -0.5153 127GLY O 1639 8.314 6.855 6.128 0.5926 -0.2884 -0.1609 128ALA N 1640 8.415 6.655 6.102 0.6588 -0.4705 -0.2140 128ALA HN 1641 8.464 6.591 6.043 3.8726 0.9533 0.6990 128ALA CA 1642 8.367 6.608 6.229 -0.1911 -0.1040 -0.1522 128ALA HA 1643 8.260 6.622 6.235 -0.4742 -2.3762 0.8824 128ALA CB 1644 8.400 6.457 6.242 0.3607 -0.0413 -0.1178 128ALA HB1 1645 8.510 6.445 6.246 0.1278 -2.3202 1.0684 128ALA HB2 1646 8.377 6.397 6.152 1.8774 -0.2744 -0.3806 128ALA HB3 1647 8.347 6.416 6.331 -0.1234 0.3264 -0.2287 128ALA C 1648 8.423 6.690 6.354 0.0537 0.0991 0.1326 128ALA O 1649 8.355 6.728 6.452 -0.0961 0.1117 -0.3489 129VAL N 1650 8.547 6.729 6.339 -0.4769 -0.7591 -0.3930 129VAL HN 1651 8.600 6.716 6.256 1.5440 0.0219 0.7206 129VAL CA 1652 8.618 6.819 6.432 -0.0084 0.2206 0.1978 129VAL HA 1653 8.606 6.780 6.532 -2.1500 -0.1677 -0.1627 129VAL CB 1654 8.764 6.827 6.398 -0.4331 -0.4739 0.0998 129VAL HB 1655 8.767 6.848 6.289 1.1700 -0.9096 0.0429 129VAL CG1 1656 8.844 6.948 6.464 0.2529 -0.0390 0.1260 129VAL HG11 1657 8.941 6.956 6.410 1.2714 1.1707 2.0339 129VAL HG12 1658 8.864 6.921 6.570 -0.2963 0.8591 0.4637 129VAL HG13 1659 8.799 7.049 6.456 5.4321 2.6133 0.1846 129VAL CG2 1660 8.833 6.693 6.417 -0.1919 0.2720 0.2999 129VAL HG21 1661 8.825 6.638 6.513 0.3904 0.1859 0.3031 129VAL HG22 1662 8.943 6.692 6.397 -0.3507 -2.9393 -0.9386 129VAL HG23 1663 8.797 6.622 6.341 1.0013 -0.8988 0.7852 129VAL C 1664 8.550 6.956 6.443 -0.1715 0.4196 0.5909 129VAL O 1665 8.532 7.010 6.550 -0.1309 -0.9124 0.1937 130CYS N 1666 8.501 7.012 6.334 0.6784 0.2817 -0.2511 130CYS HN 1667 8.530 6.981 6.244 3.5370 0.8912 0.3798 130CYS CA 1668 8.433 7.135 6.344 0.2385 0.0834 -0.4468 130CYS HA 1669 8.495 7.197 6.408 -1.4869 1.6206 -0.1657 130CYS CB 1670 8.428 7.201 6.203 0.9787 0.1569 -0.0795 130CYS HB1 1671 8.377 7.299 6.211 -0.6235 -0.5884 -0.8022 130CYS HB2 1672 8.366 7.130 6.145 -0.7504 0.0109 1.8664 130CYS SG 1673 8.592 7.245 6.132 0.3136 -0.0662 0.1450 130CYS HG1 1674 8.631 7.123 6.100 -0.1422 0.4552 -2.6449 130CYS C 1675 8.299 7.127 6.397 -0.6845 0.9427 -0.1216 130CYS O 1676 8.260 7.212 6.473 0.5311 -0.0498 -0.1582 131GLY N 1677 8.229 7.015 6.367 0.5485 -0.6038 -0.3180 131GLY HN 1678 8.263 6.948 6.302 0.1448 -1.5843 0.4496 131GLY CA 1679 8.093 6.987 6.413 -0.2606 -0.2041 -0.1898 131GLY HA1 1680 8.070 6.891 6.369 0.1455 -0.1681 -0.4782 131GLY HA2 1681 8.028 7.070 6.387 -1.3333 -0.5196 1.3460 131GLY C 1682 8.072 6.984 6.568 -0.3664 0.2154 -0.2430 131GLY O 1683 7.995 7.058 6.628 0.0696 0.5546 -0.1563 132VAL N 1684 8.163 6.895 6.631 0.2195 -0.8820 0.4160 132VAL HN 1685 8.226 6.845 6.572 2.8908 -0.3559 2.5935 132VAL CA 1686 8.169 6.881 6.768 1.1714 -0.6055 -0.4455 132VAL HA 1687 8.068 6.877 6.806 0.9859 -0.1005 -0.8734 132VAL CB 1688 8.243 6.752 6.806 -0.0020 0.3908 -0.2778 132VAL HB 1689 8.345 6.757 6.762 -0.9634 -1.7565 -3.0075 132VAL CG1 1690 8.248 6.737 6.960 -0.7021 0.3122 -0.0136 132VAL HG11 1691 8.147 6.718 7.002 -1.1271 -0.1184 -1.1874 132VAL HG12 1692 8.284 6.825 7.018 0.1789 -0.5075 0.7275 132VAL HG13 1693 8.308 6.647 6.984 -0.2048 0.5208 -0.4391 132VAL CG2 1694 8.160 6.633 6.753 -0.0853 -0.7598 -0.1063 132VAL HG21 1695 8.196 6.535 6.791 -0.4767 -1.4286 -1.3642 132VAL HG22 1696 8.184 6.618 6.645 -1.5539 -0.0508 -0.5613 132VAL HG23 1697 8.050 6.640 6.764 -0.1743 -0.3651 -1.1367 132VAL C 1698 8.230 7.003 6.838 1.0392 -0.1313 -0.2214 132VAL O 1699 8.189 7.039 6.949 -0.3465 0.7082 -0.1598 133GLY N 1700 8.316 7.072 6.762 0.3159 0.0252 -0.4611 133GLY HN 1701 8.337 7.033 6.673 0.0335 -0.8710 -0.1452 133GLY CA 1702 8.367 7.209 6.801 -0.1017 0.3195 -0.3314 133GLY HA1 1703 8.421 7.247 6.716 -1.2208 -0.6751 -1.5264 133GLY HA2 1704 8.427 7.201 6.891 0.7370 -1.4990 -0.9937 133GLY C 1705 8.260 7.307 6.828 -0.0703 -0.4055 0.1379 133GLY O 1706 8.263 7.378 6.923 -0.0427 -0.2472 0.0862 134LEU N 1707 8.155 7.311 6.751 -0.2785 0.0391 0.3398 134LEU HN 1708 8.146 7.240 6.682 -2.8445 -0.9284 1.5516 134LEU CA 1709 8.040 7.395 6.764 -0.3329 0.3099 0.0948 134LEU HA 1710 8.079 7.493 6.788 -0.3409 0.3646 -0.1119 134LEU CB 1711 7.969 7.392 6.629 0.5532 0.1296 -0.3243 134LEU HB1 1712 7.941 7.291 6.593 1.3051 0.4622 -1.9404 134LEU HB2 1713 8.041 7.428 6.552 0.7830 1.9298 0.6736 134LEU CG 1714 7.860 7.498 6.611 0.0244 0.2130 -0.3532 134LEU HG 1715 7.775 7.475 6.680 2.3118 -2.1368 1.9071 134LEU CD1 1716 7.906 7.643 6.642 -0.1580 -0.0688 -1.0338 134LEU HD11 1717 7.939 7.661 6.747 -0.4207 1.1019 -1.1405 134LEU HD12 1718 7.816 7.706 6.628 -1.1525 -1.5243 -1.4181 134LEU HD13 1719 7.990 7.664 6.572 0.6539 -1.7226 -0.6298 134LEU CD2 1720 7.791 7.501 6.472 0.7587 0.3252 0.2441 134LEU HD21 1721 7.756 7.400 6.442 -0.9170 0.9514 -0.0795 134LEU HD22 1722 7.851 7.535 6.385 0.3506 2.8800 0.8740 134LEU HD23 1723 7.694 7.555 6.480 -0.0806 -0.4877 -2.9739 134LEU C 1724 7.943 7.355 6.869 0.0694 -0.6275 -0.3935 134LEU O 1725 7.895 7.444 6.945 0.2210 0.2662 0.2210 135VAL N 1726 7.915 7.223 6.889 0.5626 0.1708 0.4539 135VAL HN 1727 7.954 7.154 6.828 -0.1953 0.6410 -0.5938 135VAL CA 1728 7.845 7.179 7.008 0.3236 -0.1597 0.5407 135VAL HA 1729 7.746 7.224 7.002 0.6703 0.4198 -2.3409 135VAL CB 1730 7.815 7.031 7.011 -1.0403 -0.2767 -0.5155 135VAL HB 1731 7.905 6.968 7.027 -0.0806 1.0430 -0.4835 135VAL CG1 1732 7.711 7.011 7.120 0.1875 -0.0859 0.4084 135VAL HG11 1733 7.665 6.909 7.117 -0.0783 -0.0957 2.6868 135VAL HG12 1734 7.629 7.085 7.110 2.5045 2.3383 -2.5130 135VAL HG13 1735 7.764 7.017 7.217 2.9286 -0.9804 -0.9476 135VAL CG2 1736 7.757 6.984 6.875 0.3009 0.7720 -0.7857 135VAL HG21 1737 7.670 7.044 6.842 1.4652 2.9267 -0.1554 135VAL HG22 1738 7.725 6.879 6.895 1.1500 1.1053 2.9280 135VAL HG23 1739 7.843 6.983 6.804 -0.9141 1.2377 -2.3306 135VAL C 1740 7.926 7.215 7.133 0.2188 0.4399 0.2778 135VAL O 1741 7.866 7.262 7.225 -0.5370 0.4383 -0.0715 136LYS N 1742 8.062 7.199 7.132 -0.3891 0.4537 -0.3854 136LYS HN 1743 8.119 7.144 7.072 0.3078 -1.7034 2.0852 136LYS CA 1744 8.142 7.232 7.248 -0.5884 -0.4260 0.3752 136LYS HA 1745 8.101 7.182 7.335 2.2962 0.8077 2.6028 136LYS CB 1746 8.287 7.170 7.223 0.1402 0.9322 -0.0783 136LYS HB1 1747 8.325 7.183 7.119 -0.5754 -0.3937 -0.5252 136LYS HB2 1748 8.287 7.059 7.225 1.1483 0.8307 -2.3491 136LYS CG 1749 8.395 7.223 7.326 0.2120 0.6950 0.0040 136LYS HG1 1750 8.349 7.221 7.428 1.3695 -2.0684 0.5582 136LYS HG2 1751 8.409 7.330 7.297 0.9774 1.1278 1.8309 136LYS CD 1752 8.533 7.150 7.320 -0.0941 -0.9355 0.2609 136LYS HD1 1753 8.581 7.180 7.225 0.2734 0.7660 0.9465 136LYS HD2 1754 8.514 7.040 7.323 -0.5476 -1.0418 -3.1716 136LYS CE 1755 8.630 7.188 7.441 0.0398 -0.5732 -0.3898 136LYS HE1 1756 8.587 7.144 7.534 -1.0613 -0.6940 -0.9423 136LYS HE2 1757 8.641 7.299 7.449 -0.4214 -0.5206 -0.4352 136LYS NZ 1758 8.768 7.136 7.435 -0.5564 0.0387 0.2152 136LYS HZ1 1759 8.766 7.032 7.432 -0.6228 -0.0923 2.6772 136LYS HZ2 1760 8.833 7.156 7.514 1.7051 -0.5515 -1.3911 136LYS HZ3 1761 8.813 7.175 7.350 -1.2758 -1.5751 -0.9712 136LYS C 1762 8.152 7.383 7.276 -0.0815 0.0876 -0.0903 136LYS O 1763 8.155 7.424 7.390 -0.1404 0.0371 0.6646 137ALA N 1764 8.141 7.467 7.173 -0.3547 0.1603 -0.1269 137ALA HN 1765 8.164 7.423 7.087 -1.4559 0.3292 -0.5227 137ALA CA 1766 8.128 7.607 7.189 0.0758 -0.2270 0.0331 137ALA HA 1767 8.207 7.655 7.245 -0.3073 0.9863 -0.4407 137ALA CB 1768 8.139 7.665 7.045 0.0394 0.0725 -0.2976 137ALA HB1 1769 8.050 7.627 6.991 -0.6701 0.2297 0.7224 137ALA HB2 1770 8.234 7.631 6.998 0.2799 0.9660 -0.4841 137ALA HB3 1771 8.133 7.776 7.053 1.1557 0.0881 0.7241 137ALA C 1772 7.996 7.643 7.254 -0.2882 0.8951 0.7369 137ALA O 1773 7.983 7.722 7.346 -0.5143 0.4129 -0.2173 138PHE N 1774 7.891 7.589 7.203 0.7048 -0.2926 0.1339 138PHE HN 1775 7.908 7.519 7.134 -1.0669 -1.0042 0.3740 138PHE CA 1776 7.755 7.615 7.238 -0.3104 -0.2446 -0.7642 138PHE HA 1777 7.745 7.722 7.245 -1.4636 -0.1591 -2.9633 138PHE CB 1778 7.651 7.577 7.128 0.3004 0.3408 -0.2184 138PHE HB1 1779 7.552 7.580 7.177 1.6051 -1.3789 2.8130 138PHE HB2 1780 7.667 7.476 7.086 -0.1737 -0.1091 0.6584 138PHE CG 1781 7.647 7.667 7.004 0.1877 0.2942 0.4625 138PHE CD1 1782 7.562 7.637 6.899 0.3477 -0.1412 0.0447 138PHE HD1 1783 7.490 7.558 6.914 -0.1220 0.0123 -1.3053 138PHE CE1 1784 7.560 7.718 6.778 0.1692 0.1180 -0.0936 138PHE HE1 1785 7.492 7.693 6.698 -1.5000 -1.0387 1.5896 138PHE CZ 1786 7.638 7.832 6.774 -0.2678 -0.3011 -1.0142 138PHE HZ 1787 7.626 7.900 6.691 2.2802 1.1283 -0.2981 138PHE CD2 1788 7.732 7.777 6.991 0.4742 0.3175 -0.6953 138PHE HD2 1789 7.812 7.800 7.060 0.2421 0.8694 -0.6051 138PHE CE2 1790 7.724 7.858 6.877 0.9779 0.2108 0.9676 138PHE HE2 1791 7.800 7.935 6.869 0.2250 0.9742 1.1009 138PHE C 1792 7.716 7.560 7.378 -0.2603 -0.0867 -0.0820 138PHE O 1793 7.677 7.637 7.464 0.2591 0.7213 -0.4842 139MET N 1794 7.748 7.436 7.403 -0.1047 0.3103 -0.2193 139MET HN 1795 7.792 7.390 7.326 -1.2710 2.5776 -2.3789 139MET CA 1796 7.704 7.366 7.528 0.0329 0.6617 0.3490 139MET HA 1797 7.630 7.426 7.578 -0.8502 2.1446 -2.5493 139MET CB 1798 7.638 7.227 7.506 0.2127 -0.3569 -0.7152 139MET HB1 1799 7.597 7.184 7.600 0.3550 -2.3839 -1.5524 139MET HB2 1800 7.722 7.166 7.467 0.6436 -0.1269 -0.1788 139MET CG 1801 7.513 7.230 7.410 0.2679 0.2387 0.2103 139MET HG1 1802 7.552 7.260 7.310 -0.1423 1.4659 0.4009 139MET HG2 1803 7.438 7.306 7.439 -1.0315 -0.0445 -2.1451 139MET SD 1804 7.422 7.080 7.429 0.1491 -0.1454 -0.4503 139MET CE 1805 7.274 7.149 7.338 -0.0360 -0.6144 -0.6741 139MET HE1 1806 7.224 7.230 7.396 -0.4228 -0.1350 -1.6569 139MET HE2 1807 7.204 7.067 7.312 -0.2689 -0.4448 -0.5907 139MET HE3 1808 7.306 7.183 7.237 0.1570 -1.6989 -0.9915 139MET C 1809 7.819 7.348 7.629 0.1278 -0.0426 0.2636 139MET O 1810 7.832 7.251 7.701 -0.2755 0.0203 0.2711 140LYS N 1811 7.908 7.449 7.625 0.5825 -0.2619 0.0008 140LYS HN 1812 7.891 7.529 7.568 -0.3247 0.1462 0.8298 140LYS CA 1813 8.044 7.449 7.685 -0.0690 0.4075 -0.3317 140LYS HA 1814 8.110 7.393 7.620 -1.9305 -1.5248 -0.6637 140LYS CB 1815 8.116 7.582 7.691 0.3256 0.2601 -0.8512 140LYS HB1 1816 8.052 7.653 7.749 -0.9636 -1.4002 -0.1602 140LYS HB2 1817 8.135 7.617 7.587 1.2013 -0.7238 -1.0368 140LYS CG 1818 8.260 7.576 7.750 -0.6935 -0.5116 0.2657 140LYS HG1 1819 8.302 7.475 7.732 -3.0316 -1.2174 -1.6588 140LYS HG2 1820 8.245 7.585 7.859 -1.9199 -1.7652 0.2233 140LYS CD 1821 8.365 7.686 7.697 0.6386 -0.5305 -0.1874 140LYS HD1 1822 8.297 7.773 7.684 1.0028 -0.2964 -0.5449 140LYS HD2 1823 8.400 7.657 7.595 1.2411 -0.7501 0.0826 140LYS CE 1824 8.473 7.722 7.800 -0.5451 0.0282 -1.0549 140LYS HE1 1825 8.561 7.654 7.797 -0.5631 -0.1626 1.2951 140LYS HE2 1826 8.425 7.704 7.899 0.8623 0.0203 -0.3474 140LYS NZ 1827 8.524 7.854 7.776 0.6723 0.0238 -0.3412 140LYS HZ1 1828 8.615 7.878 7.820 -1.0355 1.4658 2.7545 140LYS HZ2 1829 8.452 7.925 7.805 0.1684 -0.1615 -1.1220 140LYS HZ3 1830 8.531 7.877 7.675 3.0693 -0.1174 -0.2583 140LYS C 1831 8.064 7.366 7.817 0.7928 -0.5116 -0.4435 140LYS O 1832 8.142 7.271 7.812 0.3152 -0.4386 0.2975 141PRO N 1833 7.995 7.385 7.935 0.1392 -0.2996 -0.2514 141PRO CD 1834 7.910 7.503 7.951 -0.0054 -0.2068 -0.0079 141PRO HD1 1835 7.818 7.508 7.888 0.4363 -0.9546 -0.7340 141PRO HD2 1836 7.975 7.592 7.948 0.2574 -0.3367 1.2776 141PRO CA 1837 8.018 7.314 8.060 -0.1791 -0.2018 -0.7102 141PRO HA 1838 8.121 7.306 8.093 -1.1134 -4.7530 1.8932 141PRO CB 1839 7.944 7.398 8.164 -0.2062 0.2365 0.0012 141PRO HB1 1840 7.991 7.473 8.231 -1.6626 0.6459 0.6052 141PRO HB2 1841 7.904 7.336 8.247 2.0012 -0.5410 0.5570 141PRO CG 1842 7.845 7.478 8.084 0.3912 0.4136 0.7206 141PRO HG1 1843 7.757 7.410 8.075 1.5583 -0.8863 -2.0721 141PRO HG2 1844 7.821 7.575 8.133 0.5904 0.9241 -0.1790 141PRO C 1845 7.960 7.175 8.056 -0.4737 -0.5657 0.1008 141PRO O 1846 8.013 7.078 8.114 0.1773 -0.2775 0.2734 142TYR N 1847 7.840 7.169 7.992 -0.4736 0.6893 -0.6827 142TYR HN 1848 7.809 7.253 7.947 1.4781 1.1397 -1.3183 142TYR CA 1849 7.764 7.049 7.980 0.3818 -0.7175 0.4379 142TYR HA 1850 7.752 7.002 8.076 1.5240 -1.4510 0.2412 142TYR CB 1851 7.611 7.074 7.929 -0.8623 0.1529 0.4848 142TYR HB1 1852 7.545 6.988 7.954 -1.5708 0.2664 -0.8820 142TYR HB2 1853 7.614 7.082 7.818 1.5862 1.1387 0.5656 142TYR CG 1854 7.563 7.203 7.988 0.4388 -0.6899 -0.2010 142TYR CD1 1855 7.540 7.212 8.130 0.5615 -0.5173 0.1848 142TYR HD1 1856 7.557 7.127 8.195 0.1168 0.7661 2.0625 142TYR CE1 1857 7.484 7.327 8.188 0.0120 0.2332 0.1949 142TYR HE1 1858 7.463 7.331 8.294 0.3655 0.4202 0.2587 142TYR CZ 1859 7.444 7.426 8.100 -0.1740 -0.1702 -0.2370 142TYR OH 1860 7.377 7.534 8.147 0.6469 -0.3322 0.3157 142TYR HH 1861 7.351 7.524 8.239 -1.9892 1.2158 -0.1385 142TYR CD2 1862 7.519 7.311 7.905 -0.9550 -0.4048 -1.1682 142TYR HD2 1863 7.533 7.290 7.801 1.0129 -1.2268 -0.7870 142TYR CE2 1864 7.463 7.420 7.964 0.5255 0.2025 -0.6954 142TYR HE2 1865 7.415 7.495 7.903 0.0585 2.2053 1.9890 142TYR C 1866 7.833 6.949 7.895 -0.6453 -0.7990 0.6906 142TYR O 1867 7.854 6.838 7.931 0.3260 -0.7011 0.2879 143TYR N 1868 7.883 6.996 7.780 -0.6073 -0.1872 0.0819 143TYR HN 1869 7.868 7.092 7.756 -1.9709 -0.2138 0.7318 143TYR CA 1870 7.975 6.927 7.690 -0.0923 -0.6308 0.3121 143TYR HA 1871 7.934 6.840 7.640 -0.9891 0.5637 -1.0807 143TYR CB 1872 8.017 7.038 7.581 -0.1438 0.2866 0.4294 143TYR HB1 1873 8.061 7.132 7.620 -0.1098 0.4266 0.0607 143TYR HB2 1874 7.922 7.068 7.532 0.2804 1.8307 0.5108 143TYR CG 1875 8.106 6.970 7.477 -0.3127 -0.1309 -0.0100 143TYR CD1 1876 8.048 6.901 7.365 0.1198 -0.2852 -0.1721 143TYR HD1 1877 7.941 6.905 7.349 -0.3874 -0.3560 2.6482 143TYR CE1 1878 8.119 6.802 7.300 -1.1994 0.7260 -0.2737 143TYR HE1 1879 8.076 6.746 7.219 1.8949 -0.6639 -1.0971 143TYR CZ 1880 8.259 6.787 7.324 -0.7240 0.0698 0.9183 143TYR OH 1881 8.338 6.688 7.256 0.0888 0.2206 -0.3650 143TYR HH 1882 8.277 6.626 7.215 -0.8705 -0.0182 1.3393 143TYR CD2 1883 8.246 6.962 7.491 -0.0144 -0.3409 -0.6681 143TYR HD2 1884 8.291 7.022 7.569 0.0135 0.2464 -1.1285 143TYR CE2 1885 8.318 6.874 7.415 -0.0848 0.6634 0.2732 143TYR HE2 1886 8.424 6.871 7.438 -0.4759 2.2299 2.7546 143TYR C 1887 8.096 6.875 7.760 -0.4881 0.4162 -0.0913 143TYR O 1888 8.135 6.757 7.753 0.1656 0.3002 -0.2427 144ASN N 1889 8.161 6.968 7.839 -0.0313 -0.4809 -0.1511 144ASN HN 1890 8.142 7.066 7.834 -0.7615 -0.5494 0.9216 144ASN CA 1891 8.274 6.927 7.915 0.5734 -0.1057 0.3373 144ASN HA 1892 8.335 6.859 7.859 0.9037 -0.5693 1.2401 144ASN CB 1893 8.354 7.045 7.970 -0.3134 0.5757 0.0064 144ASN HB1 1894 8.421 7.008 8.050 -0.9447 -0.3350 0.1282 144ASN HB2 1895 8.287 7.119 8.020 -2.4465 -1.7379 0.7667 144ASN CG 1896 8.443 7.101 7.860 0.0532 -0.9712 0.6885 144ASN OD1 1897 8.529 7.033 7.804 0.5370 0.2831 -0.2083 144ASN ND2 1898 8.426 7.234 7.826 -0.4536 -0.1532 0.2578 144ASN HD21 1899 8.339 7.276 7.852 0.4910 2.7076 -0.9012 144ASN HD22 1900 8.472 7.279 7.750 -0.1569 -4.0964 -2.1703 144ASN C 1901 8.248 6.836 8.034 0.3229 0.8169 -0.0866 144ASN O 1902 8.342 6.768 8.076 0.2129 0.0515 -0.1768 145SER N 1903 8.119 6.809 8.076 -0.1665 -0.0593 0.3256 145SER HN 1904 8.046 6.867 8.040 0.8744 0.8430 -0.4225 145SER CA 1905 8.086 6.723 8.191 -0.5005 -0.5219 -0.6826 145SER HA 1906 8.178 6.682 8.226 -0.0786 1.5553 0.8425 145SER CB 1907 8.035 6.817 8.307 0.7545 0.0278 0.1662 145SER HB1 1908 8.107 6.898 8.335 -0.2232 0.4883 1.4764 145SER HB2 1909 8.011 6.765 8.402 -2.3875 1.4134 0.2302 145SER OG 1910 7.914 6.884 8.266 0.4847 0.0854 0.2179 145SER HG1 1911 7.944 6.953 8.206 0.0279 -0.6764 -0.9190 145SER C 1912 7.996 6.608 8.164 -0.1796 -0.1920 -0.0944 145SER O 1913 7.968 6.525 8.248 -0.1157 -0.2017 -0.6982 146LEU N 1914 7.950 6.587 8.039 -0.4099 -0.1562 0.0559 146LEU HN 1915 7.955 6.670 7.984 1.0324 -0.1814 0.1283 146LEU CA 1916 7.878 6.469 7.990 0.2242 -0.0092 0.5754 146LEU HA 1917 7.868 6.399 8.072 -0.0246 -0.4632 0.1679 146LEU CB 1918 7.736 6.502 7.938 -0.0039 -0.5935 -0.2085 146LEU HB1 1919 7.682 6.408 7.912 0.2496 -0.6432 -0.5562 146LEU HB2 1920 7.763 6.567 7.853 1.6313 0.7454 1.2464 146LEU CG 1921 7.656 6.580 8.039 0.3634 -0.2749 0.5213 146LEU HG 1922 7.711 6.671 8.072 -1.5524 0.1631 2.7463 146LEU CD1 1923 7.528 6.641 7.972 -0.7009 -0.0766 0.4110 146LEU HD11 1924 7.561 6.713 7.894 0.8176 -2.0426 -0.8860 146LEU HD12 1925 7.466 6.683 8.054 0.9129 0.0012 1.6405 146LEU HD13 1926 7.473 6.566 7.912 0.2161 1.3403 -2.4009 146LEU CD2 1927 7.610 6.495 8.159 -0.0977 -0.3964 -0.1902 146LEU HD21 1928 7.536 6.417 8.132 -1.3165 0.9895 -1.0389 146LEU HD22 1929 7.571 6.560 8.240 -0.5031 0.6810 -1.2102 146LEU HD23 1930 7.702 6.453 8.205 0.3598 0.1062 -0.6281 146LEU C 1931 7.942 6.392 7.883 -0.4677 0.4149 0.2558 146LEU O 1932 7.888 6.318 7.811 0.4074 0.1217 0.2507 147GLY N 1933 8.085 6.405 7.882 0.0605 -0.0699 -0.4345 147GLY HN 1934 8.122 6.466 7.951 1.5446 -1.4559 0.0561 147GLY CA 1935 8.171 6.317 7.810 0.7929 0.1718 -0.1423 147GLY HA1 1936 8.125 6.219 7.808 2.1463 -0.4837 -1.8698 147GLY HA2 1937 8.272 6.320 7.849 1.8351 0.2726 -2.7021 147GLY C 1938 8.181 6.352 7.666 -0.6462 0.1238 -0.1991 147GLY O 1939 8.244 6.279 7.592 0.1076 -0.1395 -0.7243 148GLY N 1940 8.124 6.465 7.616 -0.1486 -1.0868 -0.3967 148GLY HN 1941 8.083 6.532 7.677 2.9444 1.6141 -1.0075 148GLY CA 1942 8.155 6.525 7.488 -0.2258 -0.1056 0.1238 148GLY HA1 1943 8.262 6.519 7.471 0.0225 -0.2929 1.6093 148GLY HA2 1944 8.121 6.627 7.493 1.2629 0.4481 -0.2968 148GLY C 1945 8.106 6.450 7.371 -0.1059 -0.2201 -0.0483 148GLY O 1946 8.130 6.480 7.255 0.3917 0.2019 -0.3922 149GLY N 1947 8.035 6.344 7.400 0.2483 0.4130 -0.3792 149GLY HN 1948 8.033 6.327 7.498 -0.8565 2.2461 -0.0400 149GLY CA 1949 7.968 6.253 7.306 -0.0068 -0.1150 0.5828 149GLY HA1 1950 7.911 6.309 7.233 1.8301 1.9654 0.6645 149GLY HA2 1951 7.906 6.189 7.368 0.0965 0.2727 1.0827 149GLY C 1952 8.058 6.153 7.223 -0.5923 -0.3546 0.1358 149GLY O 1953 8.030 6.110 7.111 0.1101 -0.1498 0.2094 150ALA N 1954 8.168 6.122 7.288 0.2695 -0.1774 0.1435 150ALA HN 1955 8.171 6.157 7.382 1.6848 -1.2852 0.5361 150ALA CA 1956 8.282 6.049 7.235 -0.3697 -0.2673 0.6900 150ALA HA 1957 8.277 6.069 7.129 0.8117 -1.4197 0.3841 150ALA CB 1958 8.421 6.103 7.281 -0.0372 0.0867 0.2757 150ALA HB1 1959 8.418 6.116 7.391 -2.3069 1.3781 0.1142 150ALA HB2 1960 8.451 6.200 7.236 -0.2187 -0.9254 -2.1702 150ALA HB3 1961 8.505 6.033 7.261 0.9398 0.2883 3.2449 150ALA C 1962 8.269 5.902 7.251 -0.5569 0.3386 0.0622 150ALA O 1963 8.185 5.855 7.328 0.1437 0.1970 1.1506 151ASN N 1964 8.327 5.818 7.168 0.3031 0.0775 0.1349 151ASN HN 1965 8.387 5.850 7.094 0.7994 -1.4928 -0.1817 151ASN CA 1966 8.295 5.682 7.170 -0.2950 0.4392 0.9307 151ASN HA 1967 8.197 5.668 7.213 -0.1532 0.0332 1.1316 151ASN CB 1968 8.297 5.611 7.032 -0.1226 0.1588 -0.0442 151ASN HB1 1969 8.262 5.506 7.030 -2.3835 0.6037 4.2391 151ASN HB2 1970 8.400 5.627 6.993 -0.5075 2.7466 -0.2191 151ASN CG 1971 8.200 5.676 6.939 0.4537 0.4149 0.4128 151ASN OD1 1972 8.240 5.762 6.863 -0.4516 -0.8547 -0.1446 151ASN ND2 1973 8.070 5.638 6.944 0.6267 -0.0196 -0.4017 151ASN HD21 1974 8.010 5.676 6.873 -0.2297 0.9106 0.7748 151ASN HD22 1975 8.030 5.583 7.017 -0.2303 3.0692 1.6551 151ASN C 1976 8.383 5.613 7.275 0.1251 0.4515 0.4284 151ASN O 1977 8.510 5.629 7.271 0.1787 0.6111 -0.2550 152MET N 1978 8.321 5.544 7.373 -0.6967 0.3216 -0.1386 152MET HN 1979 8.222 5.549 7.378 -0.6959 2.4557 -0.9247 152MET CA 1980 8.391 5.449 7.458 0.0380 0.1612 0.2860 152MET HA 1981 8.464 5.396 7.399 -1.6920 -0.3489 -1.5107 152MET CB 1982 8.478 5.497 7.575 0.0415 -0.0513 -0.0062 152MET HB1 1983 8.567 5.543 7.527 0.5194 -1.2834 -0.3559 152MET HB2 1984 8.515 5.417 7.643 -2.1636 0.7860 2.3594 152MET CG 1985 8.400 5.605 7.660 -0.5215 0.0567 -0.5954 152MET HG1 1986 8.368 5.693 7.600 1.8092 1.3904 0.0063 152MET HG2 1987 8.465 5.650 7.737 -0.5841 -0.8724 0.0144 152MET SD 1988 8.261 5.540 7.751 0.3304 0.0476 0.5310 152MET CE 1989 8.359 5.451 7.876 -0.5165 -0.5016 -0.3328 152MET HE1 1990 8.426 5.519 7.933 1.3038 -0.7531 -2.0805 152MET HE2 1991 8.423 5.372 7.831 -0.1954 -1.2388 1.3484 152MET HE3 1992 8.290 5.411 7.953 -0.5234 0.2941 0.0790 152MET C 1993 8.297 5.333 7.502 -0.4949 0.1511 0.1506 152MET O 1994 8.177 5.334 7.502 0.1424 0.4975 -0.4162 153VAL N 1995 8.352 5.211 7.522 0.4277 0.0149 -0.3352 153VAL HN 1996 8.448 5.190 7.504 0.4340 0.4632 -0.8572 153VAL CA 1997 8.281 5.086 7.544 -0.1311 0.5869 -0.3519 153VAL HA 1998 8.221 5.068 7.455 -0.3557 -4.3281 0.5161 153VAL CB 1999 8.372 4.958 7.518 -0.0252 0.1689 -0.0100 153VAL HB 2000 8.447 4.945 7.599 -2.1308 -2.7940 1.6405 153VAL CG1 2001 8.284 4.828 7.528 -0.8355 0.0677 0.3662 153VAL HG11 2002 8.210 4.816 7.446 1.8070 1.7727 -2.4744 153VAL HG12 2003 8.235 4.815 7.627 -0.3251 -1.1127 0.4721 153VAL HG13 2004 8.349 4.740 7.511 0.9365 1.5329 -0.7265 153VAL CG2 2005 8.443 4.969 7.378 -0.3640 -0.1122 -0.2714 153VAL HG21 2006 8.515 5.053 7.378 0.3439 -0.6307 -2.5479 153VAL HG22 2007 8.359 4.984 7.305 -2.5894 -1.5452 1.8370 153VAL HG23 2008 8.497 4.875 7.354 0.5149 0.4125 -0.3534 153VAL C 2009 8.201 5.064 7.671 -0.0491 -0.0909 0.0147 153VAL O 2010 8.257 5.077 7.778 0.2178 -0.3906 -0.4588 154ALA N 2011 8.076 5.026 7.664 -0.2947 -0.3025 0.4139 154ALA HN 2012 8.032 4.998 7.579 -0.3142 -0.8610 0.6017 154ALA CA 2013 7.994 5.011 7.782 -0.4737 -0.2608 0.8237 154ALA HA 2014 7.995 5.111 7.825 -0.5788 0.6753 -1.2367 154ALA CB 2015 7.847 4.991 7.753 0.4619 0.4886 0.3788 154ALA HB1 2016 7.819 5.066 7.677 1.0754 -0.1803 -0.5175 154ALA HB2 2017 7.788 5.000 7.847 1.0053 -0.3284 0.8090 154ALA HB3 2018 7.823 4.892 7.709 -0.2670 0.2008 1.3777 154ALA C 2019 8.046 4.903 7.883 -0.2246 0.1737 0.0590 154ALA O 2020 8.090 4.795 7.841 0.0507 0.4550 -0.5810 155PRO N 2021 8.045 4.934 8.016 0.8744 -0.3316 -0.6096 155PRO CD 2022 8.009 5.067 8.067 0.0369 0.1759 0.4377 155PRO HD1 2023 7.901 5.088 8.057 -0.0490 0.8205 2.3583 155PRO HD2 2024 8.066 5.145 8.013 -0.4790 0.8612 0.8729 155PRO CA 2025 8.095 4.849 8.119 -0.7388 0.1802 -0.6582 155PRO HA 2026 8.203 4.842 8.113 -0.6939 0.2158 0.0004 155PRO CB 2027 8.064 4.924 8.253 -0.3322 0.4887 0.2332 155PRO HB1 2028 8.146 4.900 8.324 0.3336 -0.7110 -0.8868 155PRO HB2 2029 7.968 4.890 8.297 -2.4254 2.5557 -2.3777 155PRO CG 2030 8.059 5.066 8.214 -0.6985 0.3133 0.0910 155PRO HG1 2031 8.004 5.132 8.284 1.1135 1.7002 0.2858 155PRO HG2 2032 8.163 5.102 8.204 -0.4701 -0.8544 -2.6457 155PRO C 2033 8.051 4.702 8.128 0.9359 0.2608 0.5439 155PRO O 2034 7.931 4.681 8.138 0.4114 0.5071 0.0551 156GLY N 2035 8.145 4.607 8.111 -0.2848 -0.1765 -0.0362 156GLY HN 2036 8.241 4.631 8.104 -0.3433 0.7479 1.6325 156GLY CA 2037 8.123 4.461 8.119 0.0881 -0.4767 -0.1758 156GLY HA1 2038 8.019 4.432 8.129 -0.2372 0.2760 -1.2491 156GLY HA2 2039 8.188 4.428 8.199 1.4559 2.1063 -0.1282 156GLY C 2040 8.164 4.389 7.997 -0.1736 0.1927 0.4396 156GLY O 2041 8.209 4.275 8.001 -0.2236 -0.0558 0.4173 157TYR N 2042 8.164 4.460 7.877 0.4307 0.6043 -0.9733 157TYR HN 2043 8.135 4.556 7.872 -0.2732 0.4424 -0.1971 157TYR CA 2044 8.195 4.403 7.745 -0.1820 -0.2651 -0.2579 157TYR HA 2045 8.157 4.301 7.749 -1.1540 0.0360 -1.2669 157TYR CB 2046 8.128 4.472 7.620 -0.0197 0.0645 0.0775 157TYR HB1 2047 8.137 4.416 7.524 -0.0591 -0.9564 0.6502 157TYR HB2 2048 8.161 4.578 7.612 -2.4987 1.1955 3.1182 157TYR CG 2049 7.982 4.474 7.633 -0.5227 0.6479 0.0093 157TYR CD1 2050 7.904 4.355 7.647 -1.2213 -0.2570 0.9994 157TYR HD1 2051 7.954 4.260 7.634 0.1175 0.7345 -2.1279 157TYR CE1 2052 7.770 4.359 7.654 0.1098 -0.2006 -0.8147 157TYR HE1 2053 7.722 4.263 7.665 0.6827 -0.5089 -0.9675 157TYR CZ 2054 7.695 4.482 7.648 -0.4614 0.5158 -0.3685 157TYR OH 2055 7.560 4.489 7.661 0.4750 0.2508 -0.2165 157TYR HH 2056 7.531 4.573 7.625 -0.9369 0.6950 1.7891 157TYR CD2 2057 7.912 4.605 7.633 0.5080 0.3859 -1.0598 157TYR HD2 2058 7.971 4.695 7.627 1.1330 -0.0175 -1.0196 157TYR CE2 2059 7.772 4.607 7.645 0.2914 -1.0206 -0.4108 157TYR HE2 2060 7.718 4.700 7.639 2.0420 0.2715 1.8241 157TYR C 2061 8.346 4.403 7.722 -0.5463 0.3360 0.8452 157TYR O 2062 8.417 4.500 7.753 -0.4540 0.2201 -0.3825 158SER N 2063 8.400 4.299 7.652 0.0958 0.2830 -0.1373 158SER HN 2064 8.338 4.227 7.621 -0.2448 1.2059 -1.7122 158SER CA 2065 8.538 4.300 7.594 0.0076 0.0318 -0.5687 158SER HA 2066 8.608 4.335 7.669 -1.2716 -1.3125 1.3336 158SER CB 2067 8.597 4.164 7.568 -0.0053 0.2327 0.6432 158SER HB1 2068 8.590 4.110 7.665 1.2633 -1.4983 -0.1615 158SER HB2 2069 8.706 4.166 7.547 -0.3523 -1.9285 -2.1218 158SER OG 2070 8.522 4.085 7.478 0.4093 -0.0475 -0.4149 158SER HG1 2071 8.510 4.009 7.536 0.5912 0.0377 -0.2642 158SER C 2072 8.565 4.390 7.480 0.3288 -0.3615 0.4660 158SER O 2073 8.468 4.421 7.409 0.2845 -0.1543 -0.5118 159THR N 2074 8.697 4.426 7.446 0.3654 0.4036 -0.5743 159THR HN 2075 8.765 4.411 7.518 -1.9454 0.5977 1.8025 159THR CA 2076 8.748 4.474 7.324 -0.3713 -0.3735 0.5210 159THR HA 2077 8.699 4.569 7.311 0.9908 0.2339 -0.4826 159THR CB 2078 8.895 4.502 7.334 0.5884 -0.1728 0.2085 159THR HB 2079 8.949 4.506 7.237 1.2618 1.5372 0.6270 159THR OG1 2080 8.959 4.395 7.410 -0.4439 0.4570 0.3058 159THR HG1 2081 9.008 4.340 7.349 0.7947 0.7529 0.9962 159THR CG2 2082 8.904 4.638 7.414 -0.0093 0.3205 0.2148 159THR HG21 2083 8.875 4.618 7.519 -1.4261 -1.8580 -0.5323 159THR HG22 2084 8.842 4.719 7.371 0.3095 0.1213 -0.6477 159THR HG23 2085 9.013 4.662 7.410 0.1951 -0.5563 0.0817 159THR C 2086 8.722 4.373 7.215 0.1780 0.1236 -0.5770 159THR O 2087 8.699 4.404 7.098 -0.5817 -0.1585 0.0301 160GLY N 2088 8.731 4.243 7.243 -0.5731 0.4041 0.1549 160GLY HN 2089 8.757 4.200 7.329 -2.0983 0.1090 0.5141 160GLY CA 2090 8.696 4.140 7.140 -0.1370 0.5385 0.0595 160GLY HA1 2091 8.717 4.041 7.176 2.1557 0.7608 -0.5062 160GLY HA2 2092 8.750 4.168 7.051 1.6225 -0.6508 0.7085 160GLY C 2093 8.551 4.148 7.094 0.5359 -0.6042 -0.3200 160GLY O 2094 8.525 4.149 6.977 0.3589 0.7467 0.6535 161THR N 2095 8.460 4.173 7.193 -0.1092 -0.0997 -0.7294 161THR HN 2096 8.490 4.168 7.288 0.7852 2.0617 -0.8371 161THR CA 2097 8.323 4.196 7.176 0.0315 -0.4319 0.1110 161THR HA 2098 8.293 4.108 7.121 -0.9261 0.6931 -1.2492 161THR CB 2099 8.239 4.192 7.303 0.6211 0.0081 0.5734 161THR HB 2100 8.270 4.279 7.365 0.2536 0.6864 -0.1652 161THR OG1 2101 8.267 4.073 7.372 0.0970 -0.0124 -0.2459 161THR HG1 2102 8.358 4.077 7.404 0.3167 0.8451 -0.9532 161THR CG2 2103 8.087 4.195 7.272 -1.1311 0.3257 -0.4227 161THR HG21 2104 8.065 4.286 7.212 0.6226 -0.1801 -1.9289 161THR HG22 2105 8.025 4.185 7.363 -0.5745 -1.7874 -0.2375 161THR HG23 2106 8.073 4.107 7.206 0.5350 1.3660 -2.2713 161THR C 2107 8.293 4.319 7.095 0.3267 0.0404 0.3404 161THR O 2108 8.225 4.304 6.993 -0.2916 -0.1513 0.5415 162ALA N 2109 8.359 4.430 7.133 -0.3357 0.0229 -0.0141 162ALA HN 2110 8.423 4.426 7.210 1.7336 2.2178 -1.4555 162ALA CA 2111 8.359 4.562 7.073 0.2608 0.4338 0.1326 162ALA HA 2112 8.255 4.590 7.066 0.0156 0.0081 1.6971 162ALA CB 2113 8.422 4.662 7.178 0.1698 0.4280 0.5232 162ALA HB1 2114 8.352 4.656 7.264 -1.1931 -1.2457 -0.6234 162ALA HB2 2115 8.444 4.760 7.129 4.2281 0.1850 1.5252 162ALA HB3 2116 8.512 4.610 7.215 0.6759 1.0477 0.1766 162ALA C 2117 8.418 4.558 6.930 0.7563 -0.5296 0.1632 162ALA O 2118 8.350 4.611 6.841 -0.7501 0.8725 0.3593 163VAL N 2119 8.533 4.497 6.902 -0.0635 -0.2390 0.6030 163VAL HN 2120 8.586 4.439 6.963 -0.6629 -0.7388 0.6580 163VAL CA 2121 8.591 4.500 6.769 -0.3330 -0.1144 -0.0709 163VAL HA 2122 8.590 4.604 6.741 -0.6139 0.5023 2.0816 163VAL CB 2123 8.737 4.453 6.752 -0.1942 -0.0857 0.7088 163VAL HB 2124 8.797 4.508 6.828 -0.7501 0.8946 0.4556 163VAL CG1 2125 8.763 4.299 6.763 0.1958 -0.1880 -0.9220 163VAL HG11 2126 8.690 4.232 6.713 2.7146 -2.6687 -1.5229 163VAL HG12 2127 8.777 4.278 6.871 0.0455 0.1155 -0.8428 163VAL HG13 2128 8.865 4.272 6.728 0.4548 -0.2947 -0.1050 163VAL CG2 2129 8.794 4.504 6.623 -0.5425 -0.3394 -0.1855 163VAL HG21 2130 8.732 4.464 6.540 -0.9022 0.7531 -0.4598 163VAL HG22 2131 8.903 4.481 6.628 -0.5618 -0.1212 1.6223 163VAL HG23 2132 8.780 4.614 6.615 -2.4712 -0.6096 -1.1196 163VAL C 2133 8.502 4.418 6.674 0.6985 0.1375 -1.0626 163VAL O 2134 8.474 4.465 6.561 -0.0399 -0.1616 0.3071 164GLY N 2135 8.439 4.307 6.724 0.2323 0.0940 0.7620 164GLY HN 2136 8.470 4.288 6.817 1.5538 1.8788 0.7270 164GLY CA 2137 8.336 4.222 6.663 0.4368 -0.8727 0.4232 164GLY HA1 2138 8.307 4.154 6.741 -0.0454 0.1817 1.1821 164GLY HA2 2139 8.374 4.183 6.570 -2.6862 -1.0962 -0.8978 164GLY C 2140 8.201 4.294 6.634 -0.3919 0.0934 0.4933 164GLY O 2141 8.152 4.308 6.519 0.3807 -0.3750 0.1430 165ALA N 2142 8.136 4.348 6.736 0.2452 -0.4169 -0.6192 165ALA HN 2143 8.173 4.335 6.827 1.6565 0.5444 -1.0340 165ALA CA 2144 8.022 4.438 6.734 -0.0586 0.2553 0.0631 165ALA HA 2145 7.929 4.388 6.710 0.3817 -0.4913 -0.0898 165ALA CB 2146 8.016 4.494 6.877 -0.2154 0.0205 0.0701 165ALA HB1 2147 7.978 4.407 6.936 -1.1631 -0.8955 -1.8058 165ALA HB2 2148 7.943 4.576 6.892 0.1025 0.1057 1.2259 165ALA HB3 2149 8.118 4.521 6.910 0.5892 1.1357 -3.0224 165ALA C 2150 8.029 4.561 6.634 0.1304 -0.0896 0.5477 165ALA O 2151 7.937 4.580 6.556 -0.5909 -0.8058 -0.0098 166GLU N 2152 8.145 4.631 6.628 -0.1760 0.6843 -0.1664 166GLU HN 2153 8.217 4.616 6.695 -1.6955 -1.1571 1.1670 166GLU CA 2154 8.172 4.731 6.524 0.5164 0.0265 0.3887 166GLU HA 2155 8.096 4.807 6.516 -0.7275 -1.4078 -4.2903 166GLU CB 2156 8.299 4.814 6.548 -0.4020 -0.1074 0.0106 166GLU HB1 2157 8.321 4.869 6.454 2.0054 -2.6331 -1.0625 166GLU HB2 2158 8.392 4.758 6.574 0.2014 1.5101 1.5311 166GLU CG 2159 8.283 4.929 6.659 0.7153 0.1656 0.4436 166GLU HG1 2160 8.384 4.975 6.664 1.6896 -1.6997 -0.8873 166GLU HG2 2161 8.255 4.878 6.754 -1.5141 -1.0418 -0.7712 166GLU CD 2162 8.170 5.029 6.631 -0.0947 -0.1378 0.1532 166GLU OE1 2163 8.194 5.090 6.520 -0.3852 -0.3148 0.3429 166GLU OE2 2164 8.070 5.043 6.703 -0.8639 0.3498 0.1580 166GLU C 2165 8.181 4.675 6.387 1.0310 0.0076 0.9100 166GLU O 2166 8.136 4.740 6.292 0.5739 -0.4442 -0.5254 167ILE N 2167 8.247 4.558 6.374 0.7284 0.1678 0.1518 167ILE HN 2168 8.283 4.506 6.451 1.9371 -1.8986 -1.7048 167ILE CA 2169 8.261 4.492 6.248 0.2945 0.4739 0.6429 167ILE HA 2170 8.304 4.569 6.186 -0.4904 -0.8730 -1.6798 167ILE CB 2171 8.360 4.367 6.265 0.4538 -0.5356 -0.3962 167ILE HB 2172 8.345 4.320 6.364 -0.7693 -0.4502 -0.5262 167ILE CG2 2173 8.326 4.266 6.150 -0.4336 0.0880 -0.4956 167ILE HG21 2174 8.348 4.324 6.057 -1.5894 -0.0575 -0.8752 167ILE HG22 2175 8.220 4.236 6.163 0.2249 -1.0243 3.5065 167ILE HG23 2176 8.386 4.173 6.153 -2.0291 -0.9739 0.0423 167ILE CG1 2177 8.502 4.411 6.253 -0.1482 0.5845 0.0716 167ILE HG11 2178 8.508 4.500 6.320 -1.7419 -0.5614 1.8515 167ILE HG12 2179 8.515 4.451 6.150 -2.0782 -0.1588 -0.5164 167ILE CD 2180 8.596 4.305 6.302 0.3787 0.2657 0.7065 167ILE HD1 2181 8.703 4.336 6.293 0.1006 1.2091 0.5715 167ILE HD2 2182 8.581 4.206 6.255 1.0706 0.4053 0.1768 167ILE HD3 2183 8.588 4.291 6.412 -1.2040 1.9607 0.8511 167ILE C 2184 8.126 4.456 6.177 -1.1485 -0.1760 0.0117 167ILE O 2185 8.095 4.502 6.070 -0.2091 0.0352 0.4522 168ILE N 2186 8.037 4.381 6.253 0.1750 -0.1928 0.5479 168ILE HN 2187 8.062 4.349 6.344 -1.9700 -1.0751 0.8787 168ILE CA 2188 7.906 4.351 6.204 0.6034 0.2250 0.3939 168ILE HA 2189 7.922 4.309 6.106 2.7416 -0.8160 1.1419 168ILE CB 2190 7.824 4.250 6.291 -0.3553 0.2065 0.0205 168ILE HB 2191 7.884 4.157 6.287 0.3675 0.6351 0.6666 168ILE CG2 2192 7.808 4.296 6.435 0.5624 0.4564 0.2424 168ILE HG21 2193 7.772 4.207 6.491 0.2979 -0.1951 -0.9343 168ILE HG22 2194 7.729 4.375 6.437 2.1354 2.2613 -2.2441 168ILE HG23 2195 7.903 4.332 6.480 1.1283 -0.8489 0.1293 168ILE CG1 2196 7.681 4.217 6.242 0.0871 -0.2016 0.3765 168ILE HG11 2197 7.626 4.314 6.245 0.6555 0.1917 -0.9302 168ILE HG12 2198 7.635 4.147 6.315 2.0049 -1.2149 0.6600 168ILE CD 2199 7.683 4.149 6.099 -0.5742 -0.5589 -1.3144 168ILE HD1 2200 7.699 4.227 6.022 -1.0976 -0.1192 -0.9900 168ILE HD2 2201 7.580 4.106 6.094 -0.8050 -0.1507 -0.3589 168ILE HD3 2202 7.757 4.066 6.098 -0.1222 -0.1612 -1.2059 168ILE C 2203 7.821 4.481 6.183 -0.1385 0.2826 -0.0503 168ILE O 2204 7.742 4.489 6.092 -0.3932 -0.3023 0.0099 169GLY N 2205 7.835 4.577 6.273 0.3792 -0.0935 -0.1707 169GLY HN 2206 7.887 4.565 6.358 1.2149 1.7268 -0.3706 169GLY CA 2207 7.762 4.699 6.264 -0.0708 -0.1040 0.3855 169GLY HA1 2208 7.784 4.758 6.351 -1.9443 0.5549 0.4600 169GLY HA2 2209 7.655 4.681 6.265 -0.5130 1.8182 -2.1701 169GLY C 2210 7.801 4.779 6.138 0.2197 0.7984 0.0581 169GLY O 2211 7.716 4.823 6.056 -0.2693 0.0913 -0.0291 170THR N 2212 7.931 4.794 6.109 0.3666 -0.6576 -0.0322 170THR HN 2213 8.000 4.761 6.173 0.0075 -0.0385 0.7002 170THR CA 2214 7.973 4.861 5.988 -0.2921 0.2998 0.1799 170THR HA 2215 7.923 4.955 5.971 -0.1334 0.2627 -0.5006 170THR CB 2216 8.120 4.894 5.998 -0.4360 0.7362 -0.1436 170THR HB 2217 8.186 4.805 5.988 -1.3698 -0.2755 2.0916 170THR OG1 2218 8.159 4.969 6.117 -0.4247 1.0115 0.3608 170THR HG1 2219 8.167 4.898 6.181 0.3043 -0.3765 -1.1983 170THR CG2 2220 8.153 4.982 5.878 0.5072 -0.1726 -0.1110 170THR HG21 2221 8.137 4.930 5.781 -0.9711 0.0403 -0.0023 170THR HG22 2222 8.257 5.018 5.892 0.1199 0.0393 2.7578 170THR HG23 2223 8.085 5.070 5.875 0.5122 -0.1944 -1.8521 170THR C 2224 7.951 4.780 5.852 0.0818 1.1662 -0.2637 170THR O 2225 7.925 4.833 5.744 -0.9002 0.0467 -0.2243 171PHE N 2226 7.943 4.650 5.867 0.6057 1.0154 -0.3493 171PHE HN 2227 7.979 4.607 5.950 0.2081 -0.7857 -1.0804 171PHE CA 2228 7.889 4.560 5.765 -0.2226 0.0206 -0.4896 171PHE HA 2229 7.956 4.580 5.683 1.3863 -0.9538 0.5272 171PHE CB 2230 7.900 4.417 5.823 0.8780 0.5419 0.4370 171PHE HB1 2231 7.820 4.400 5.898 -0.7272 1.7793 -0.9037 171PHE HB2 2232 7.999 4.411 5.874 -0.0998 -0.0621 2.3495 171PHE CG 2233 7.876 4.309 5.719 0.2212 0.0438 -0.5870 171PHE CD1 2234 7.979 4.262 5.642 0.1315 0.5471 0.9574 171PHE HD1 2235 8.075 4.310 5.644 0.7499 -0.6371 0.3973 171PHE CE1 2236 7.955 4.154 5.558 -0.7775 0.0625 -0.0867 171PHE HE1 2237 8.034 4.128 5.489 0.0303 2.0522 0.0017 171PHE CZ 2238 7.828 4.094 5.549 -0.3998 0.1976 0.4958 171PHE HZ 2239 7.800 4.019 5.476 0.2360 0.2519 0.1898 171PHE CD2 2240 7.749 4.249 5.711 0.4699 0.2322 0.2986 171PHE HD2 2241 7.668 4.275 5.777 -0.4978 -2.5071 0.3240 171PHE CE2 2242 7.726 4.137 5.629 0.1665 -0.6859 -0.4647 171PHE HE2 2243 7.625 4.101 5.616 0.0551 -0.0918 -1.3521 171PHE C 2244 7.748 4.583 5.730 -0.0152 -0.2449 0.6841 171PHE O 2245 7.714 4.605 5.612 0.2528 -0.4088 0.4404 172VAL N 2246 7.662 4.597 5.832 -0.2281 -0.0287 -0.1781 172VAL HN 2247 7.697 4.577 5.923 0.4966 -1.1715 -0.6782 172VAL CA 2248 7.514 4.628 5.812 0.1486 -0.0711 0.4177 172VAL HA 2249 7.480 4.553 5.742 0.2482 0.7977 -0.5788 172VAL CB 2250 7.427 4.628 5.943 1.1439 -0.4116 0.0736 172VAL HB 2251 7.476 4.686 6.024 -0.6199 -0.1901 1.0537 172VAL CG1 2252 7.280 4.669 5.916 -0.0176 -0.1943 0.2665 172VAL HG11 2253 7.279 4.771 5.872 -3.7261 0.2140 0.9718 172VAL HG12 2254 7.213 4.660 6.004 -0.4686 -1.9559 -0.2026 172VAL HG13 2255 7.227 4.607 5.841 -0.1049 1.4993 -1.1237 172VAL CG2 2256 7.419 4.483 5.968 0.0523 -0.2707 -0.4770 172VAL HG21 2257 7.355 4.470 6.058 -0.3621 2.4803 -0.2895 172VAL HG22 2258 7.521 4.449 5.997 -0.3952 -1.0660 0.1971 172VAL HG23 2259 7.365 4.434 5.883 -1.2750 1.5278 -0.7205 172VAL C 2260 7.493 4.757 5.740 -0.3560 0.7397 -0.0572 172VAL O 2261 7.438 4.758 5.631 -0.4126 0.0334 0.1688 173LEU N 2262 7.556 4.866 5.791 0.1501 0.2638 0.2590 173LEU HN 2263 7.608 4.859 5.876 -0.2304 -0.3928 0.4415 173LEU CA 2264 7.562 4.987 5.707 -0.6257 1.0192 -0.2610 173LEU HA 2265 7.465 5.036 5.708 -0.4720 1.4856 3.1705 173LEU CB 2266 7.653 5.086 5.785 0.1087 -0.1796 -0.1852 173LEU HB1 2267 7.749 5.034 5.808 -1.0986 -2.5091 -0.0987 173LEU HB2 2268 7.608 5.107 5.884 -0.3571 -1.4806 -0.0987 173LEU CG 2269 7.679 5.226 5.731 0.3544 -0.3093 1.0789 173LEU HG 2270 7.740 5.239 5.639 0.5733 1.6718 1.4628 173LEU CD1 2271 7.540 5.290 5.691 0.2013 0.5914 -0.5396 173LEU HD11 2272 7.548 5.399 5.668 -1.5493 0.7351 -0.6441 173LEU HD12 2273 7.462 5.281 5.770 0.6140 -0.2145 -0.2194 173LEU HD13 2274 7.497 5.248 5.598 -0.4775 2.7571 -1.2755 173LEU CD2 2275 7.756 5.311 5.827 0.1229 -0.6005 -0.1905 173LEU HD21 2276 7.705 5.313 5.925 -2.7493 2.0643 -1.5707 173LEU HD22 2277 7.764 5.416 5.791 -0.7226 -0.6289 -0.4859 173LEU HD23 2278 7.851 5.263 5.858 -1.1586 -1.1086 3.3450 173LEU C 2279 7.622 4.990 5.568 0.2903 0.1862 0.6170 173LEU O 2280 7.555 5.041 5.472 -0.0225 -0.5425 -0.2611 174VAL N 2281 7.752 4.937 5.547 -0.4094 -0.1941 -0.3725 174VAL HN 2282 7.792 4.897 5.630 0.9780 1.7238 -0.0598 174VAL CA 2283 7.821 4.924 5.423 0.3046 0.1573 0.5832 174VAL HA 2284 7.828 5.018 5.371 1.1096 -0.4231 -0.3878 174VAL CB 2285 7.962 4.879 5.429 0.1788 0.1517 0.6119 174VAL HB 2286 7.966 4.785 5.489 -1.7775 0.6274 1.5814 174VAL CG1 2287 8.022 4.854 5.290 0.8950 0.8885 -0.2952 174VAL HG11 2288 7.993 4.759 5.241 2.1638 0.6524 -0.6029 174VAL HG12 2289 8.128 4.824 5.302 0.8213 1.2791 1.5549 174VAL HG13 2290 8.015 4.939 5.218 -1.8075 1.1881 0.1908 174VAL CG2 2291 8.042 4.992 5.499 -0.6933 -0.6235 -0.2670 174VAL HG21 2292 8.005 5.015 5.601 -0.1510 0.5219 -0.3106 174VAL HG22 2293 8.042 5.078 5.429 2.7728 -0.5349 -0.3756 174VAL HG23 2294 8.147 4.958 5.512 -1.1297 -1.0888 2.8180 174VAL C 2295 7.744 4.838 5.321 0.8757 0.0554 -0.0042 174VAL O 2296 7.727 4.870 5.204 0.5057 0.5336 -0.0580 175TYR N 2297 7.684 4.727 5.361 0.1285 -0.1004 -0.8098 175TYR HN 2298 7.705 4.692 5.452 0.2691 0.7505 -0.5037 175TYR CA 2299 7.600 4.647 5.277 0.7027 -0.3582 0.1153 175TYR HA 2300 7.659 4.618 5.191 -0.4120 0.6291 -1.0276 175TYR CB 2301 7.560 4.513 5.355 -0.5056 0.8663 -0.1428 175TYR HB1 2302 7.501 4.539 5.446 -1.7893 -1.6783 -0.1743 175TYR HB2 2303 7.653 4.457 5.381 -1.9357 -1.6265 -0.0644 175TYR CG 2304 7.469 4.417 5.289 0.8438 0.7188 0.3377 175TYR CD1 2305 7.447 4.403 5.152 -0.1890 -0.4726 0.1846 175TYR HD1 2306 7.497 4.479 5.095 -1.7600 0.0070 -0.6146 175TYR CE1 2307 7.344 4.319 5.097 0.6109 0.6954 0.2358 175TYR HE1 2308 7.332 4.321 4.990 -2.0232 0.2355 0.4529 175TYR CZ 2309 7.274 4.236 5.182 -0.3058 0.4814 0.3110 175TYR OH 2310 7.176 4.156 5.121 0.2100 -0.3947 0.2322 175TYR HH 2311 7.171 4.184 5.030 3.0188 -0.1546 0.0469 175TYR CD2 2312 7.395 4.327 5.373 -0.0461 0.3581 -0.1399 175TYR HD2 2313 7.401 4.327 5.481 -0.4893 3.0922 -0.0438 175TYR CE2 2314 7.300 4.233 5.315 0.2834 -0.3341 -0.0561 175TYR HE2 2315 7.245 4.166 5.380 1.3919 0.8093 2.1471 175TYR C 2316 7.482 4.726 5.230 0.5739 0.5009 -0.2170 175TYR O 2317 7.446 4.727 5.112 -0.8723 0.4762 0.1685 176THR N 2318 7.410 4.801 5.316 -0.2364 0.3149 -0.3097 176THR HN 2319 7.440 4.799 5.412 3.8735 2.0432 -1.3336 176THR CA 2320 7.307 4.894 5.282 -0.2994 -0.3181 0.4769 176THR HA 2321 7.231 4.842 5.225 -0.3440 2.0736 -1.7982 176THR CB 2322 7.239 4.960 5.399 -0.0545 -0.4443 0.2526 176THR HB 2323 7.313 5.031 5.441 -1.2896 1.5314 -0.7151 176THR OG1 2324 7.199 4.862 5.494 0.2139 0.9130 -0.4796 176THR HG1 2325 7.274 4.834 5.547 -2.1847 -0.4902 2.4685 176THR CG2 2326 7.114 5.049 5.362 -0.4031 -0.0912 -0.5310 176THR HG21 2327 7.042 4.982 5.310 -1.0400 0.7358 -0.7218 176THR HG22 2328 7.132 5.145 5.309 1.4906 1.0852 2.0067 176THR HG23 2329 7.068 5.095 5.452 -0.2543 -0.8481 -0.0524 176THR C 2330 7.351 5.001 5.186 -0.6583 1.4537 -0.0629 176THR O 2331 7.280 5.036 5.091 -0.2317 0.3730 -0.6915 177VAL N 2332 7.471 5.056 5.201 -0.0024 0.7832 0.7749 177VAL HN 2333 7.520 5.031 5.285 3.0504 -0.7345 -1.2562 177VAL CA 2334 7.529 5.145 5.105 0.0810 -0.6288 -1.5314 177VAL HA 2335 7.460 5.227 5.095 -0.9493 -1.0340 1.3973 177VAL CB 2336 7.658 5.204 5.164 -0.3685 0.2868 -0.0234 177VAL HB 2337 7.705 5.120 5.220 -0.5455 1.0927 1.3689 177VAL CG1 2338 7.762 5.250 5.059 0.6436 -0.5642 -0.4083 177VAL HG11 2339 7.839 5.305 5.116 0.6226 -0.3602 -0.5759 177VAL HG12 2340 7.722 5.323 4.986 2.8402 0.7099 -0.4123 177VAL HG13 2341 7.813 5.170 5.001 1.1121 1.3769 -2.8372 177VAL CG2 2342 7.626 5.302 5.275 0.4134 -0.5767 -0.0814 177VAL HG21 2343 7.577 5.390 5.228 -0.2468 -1.3218 -0.7993 177VAL HG22 2344 7.715 5.336 5.334 -1.2842 1.8386 1.2712 177VAL HG23 2345 7.555 5.252 5.344 -0.2416 0.4802 0.0343 177VAL C 2346 7.554 5.091 4.968 -0.0652 -0.1356 0.2684 177VAL O 2347 7.513 5.149 4.871 0.4234 0.1246 -0.2161 178PHE N 2348 7.611 4.967 4.966 -0.5967 -0.3452 0.2424 178PHE HN 2349 7.645 4.938 5.055 -0.0610 0.1035 0.1900 178PHE CA 2350 7.638 4.892 4.843 -0.4512 -0.2110 0.3900 178PHE HA 2351 7.695 4.954 4.775 -1.0217 0.4076 0.4647 178PHE CB 2352 7.713 4.760 4.845 0.8496 0.4476 -0.1252 178PHE HB1 2353 7.682 4.700 4.756 -0.6747 -0.9458 1.2821 178PHE HB2 2354 7.678 4.695 4.928 -0.4203 1.8433 0.4844 178PHE CG 2355 7.861 4.781 4.830 0.2526 0.2874 -0.6189 178PHE CD1 2356 7.932 4.740 4.714 -0.3501 -0.3097 0.0859 178PHE HD1 2357 7.875 4.689 4.639 3.0857 -3.7642 -0.5044 178PHE CE1 2358 8.078 4.751 4.706 -0.1610 -0.4418 0.6262 178PHE HE1 2359 8.125 4.725 4.612 -0.2811 3.6316 -0.7382 178PHE CZ 2360 8.143 4.818 4.810 -0.1901 -1.0541 0.2136 178PHE HZ 2361 8.249 4.839 4.801 -0.6322 0.9202 -1.0250 178PHE CD2 2362 7.930 4.846 4.928 -0.2841 0.1415 0.1710 178PHE HD2 2363 7.884 4.896 5.012 -0.1380 2.1636 -0.8902 178PHE CE2 2364 8.074 4.870 4.912 1.3469 -0.5172 -0.2048 178PHE HE2 2365 8.121 4.924 4.993 -0.5192 -0.3489 0.8396 178PHE C 2366 7.510 4.876 4.762 -0.1459 0.2771 0.0812 178PHE O 2367 7.514 4.880 4.639 0.3424 0.5946 -0.5535 179SER N 2368 7.399 4.854 4.832 0.1781 -0.2689 0.3025 179SER HN 2369 7.410 4.857 4.931 -0.5367 0.3907 0.3726 179SER CA 2370 7.271 4.829 4.778 1.1952 -0.1881 0.6358 179SER HA 2371 7.274 4.777 4.684 -1.6769 2.4266 -1.0592 179SER CB 2372 7.175 4.761 4.885 -0.2018 -0.1166 -0.5011 179SER HB1 2373 7.071 4.762 4.848 -0.7152 -0.7253 0.8565 179SER HB2 2374 7.183 4.810 4.984 1.9264 -0.7660 -0.2881 179SER OG 2375 7.219 4.623 4.900 0.7177 -0.2288 0.5480 179SER HG1 2376 7.256 4.619 4.989 0.4836 0.2462 0.6699 179SER C 2377 7.204 4.959 4.734 0.1886 -0.4011 -0.3032 179SER O 2378 7.104 4.957 4.664 -0.0854 0.2250 0.4607 180ALA N 2379 7.251 5.074 4.777 -0.0235 0.1593 -0.6106 180ALA HN 2380 7.322 5.079 4.847 0.4687 0.8175 -1.1446 180ALA CA 2381 7.193 5.202 4.747 1.0712 0.1668 1.0872 180ALA HA 2382 7.090 5.193 4.718 1.6869 -1.5858 -0.7857 180ALA CB 2383 7.182 5.288 4.868 -1.5453 0.1334 -0.0573 180ALA HB1 2384 7.148 5.392 4.851 -1.2014 0.0004 -1.6585 180ALA HB2 2385 7.282 5.287 4.918 -1.0199 -2.8846 -0.9735 180ALA HB3 2386 7.113 5.246 4.944 0.3007 -0.4876 1.3502 180ALA C 2387 7.277 5.277 4.641 0.0009 -0.5431 0.1131 180ALA O 2388 7.230 5.380 4.596 0.0872 -0.3596 0.1631 181THR N 2389 7.395 5.228 4.599 0.4030 0.7205 -0.0747 181THR HN 2390 7.430 5.141 4.632 0.3132 0.6474 -0.1740 181THR CA 2391 7.472 5.291 4.491 0.0334 0.1565 1.0477 181THR HA 2392 7.480 5.394 4.524 3.0733 -0.3562 2.2277 181THR CB 2393 7.612 5.241 4.468 -0.2607 0.4437 0.5862 181THR HB 2394 7.649 5.266 4.366 -2.5521 0.8376 -0.2042 181THR OG1 2395 7.618 5.096 4.482 -0.2533 -0.4866 -0.1554 181THR HG1 2396 7.541 5.063 4.435 -0.1743 1.4824 -1.7835 181THR CG2 2397 7.711 5.283 4.579 -0.0297 -0.0721 -0.2551 181THR HG21 2398 7.818 5.272 4.550 0.6884 -1.6968 2.6164 181THR HG22 2399 7.706 5.220 4.670 0.9437 0.3582 0.1165 181THR HG23 2400 7.705 5.392 4.600 1.8478 0.0826 -0.3620 181THR C 2401 7.392 5.281 4.352 -0.3590 -1.1271 -0.1272 181THR O 2402 7.330 5.183 4.321 0.2542 -0.0666 -0.3684 182ASP N 2403 7.404 5.389 4.268 -0.0683 0.2560 -0.3277 182ASP HN 2404 7.437 5.478 4.297 -0.3869 -0.0391 1.0249 182ASP CA 2405 7.348 5.371 4.128 0.0649 -0.3203 -0.1777 182ASP HA 2406 7.257 5.313 4.131 -0.8715 1.0209 -1.2246 182ASP CB 2407 7.298 5.506 4.068 0.4882 -0.6394 0.1016 182ASP HB1 2408 7.377 5.561 4.012 -0.9333 -0.3063 -1.6670 182ASP HB2 2409 7.258 5.565 4.153 1.1231 1.7850 -1.1777 182ASP CG 2410 7.185 5.494 3.964 -0.2444 0.3873 0.3223 182ASP OD1 2411 7.208 5.445 3.851 -0.4205 -0.6478 0.3054 182ASP OD2 2412 7.071 5.516 4.008 -0.6896 0.2703 0.3669 182ASP C 2413 7.446 5.307 4.029 -0.3777 0.0356 0.0210 182ASP O 2414 7.556 5.362 4.022 0.3983 0.2124 -0.3641 183PRO N 2415 7.423 5.200 3.953 -0.6495 0.3745 0.2041 183PRO CD 2416 7.290 5.145 3.941 0.2926 0.0195 0.4083 183PRO HD1 2417 7.234 5.209 3.870 1.5195 0.0329 -0.5819 183PRO HD2 2418 7.237 5.122 4.036 -0.0480 -3.2567 -0.4457 183PRO CA 2419 7.511 5.149 3.842 0.0619 -0.0889 -1.1451 183PRO HA 2420 7.609 5.120 3.879 0.0830 -0.7310 -1.6753 183PRO CB 2421 7.431 5.031 3.783 0.3016 0.2673 -0.2449 183PRO HB1 2422 7.491 4.938 3.794 0.0157 0.2397 1.4162 183PRO HB2 2423 7.414 5.053 3.676 -1.4796 -0.7935 -0.2101 183PRO CG 2424 7.302 5.011 3.861 -0.2192 -0.1425 -0.7949 183PRO HG1 2425 7.212 4.981 3.804 -1.2786 1.1420 0.1524 183PRO HG2 2426 7.305 4.937 3.945 -0.2168 -0.3941 -1.0143 183PRO C 2427 7.541 5.253 3.740 -0.2778 -0.5460 0.3029 183PRO O 2428 7.638 5.237 3.667 -0.1015 0.0695 -0.0479 184LYS N 2429 7.463 5.359 3.724 0.4681 -1.2711 0.2876 184LYS HN 2430 7.382 5.377 3.779 1.7440 -1.1061 2.2112 184LYS CA 2431 7.479 5.448 3.609 -0.5911 0.2411 -0.0572 184LYS HA 2432 7.552 5.412 3.538 0.0153 -1.1935 1.2440 184LYS CB 2433 7.352 5.451 3.531 -0.4198 -0.1190 0.3562 184LYS HB1 2434 7.357 5.522 3.445 -3.8394 -0.4397 -0.2416 184LYS HB2 2435 7.270 5.480 3.600 -0.7880 2.3406 -0.9932 184LYS CG 2436 7.311 5.312 3.462 -0.5004 -0.6977 0.7515 184LYS HG1 2437 7.206 5.335 3.434 -0.4790 0.6763 1.7122 184LYS HG2 2438 7.304 5.230 3.537 -2.3287 -1.0175 0.2779 184LYS CD 2439 7.385 5.272 3.346 -0.1048 0.8266 0.4485 184LYS HD1 2440 7.495 5.267 3.362 0.3483 -0.3293 -2.4215 184LYS HD2 2441 7.368 5.336 3.258 0.7456 0.4401 -0.0098 184LYS CE 2442 7.347 5.128 3.304 -0.1196 0.1848 0.4069 184LYS HE1 2443 7.376 5.064 3.390 -1.9224 -0.1455 0.8130 184LYS HE2 2444 7.407 5.093 3.217 -0.4129 -0.5416 0.4838 184LYS NZ 2445 7.206 5.110 3.285 0.4514 0.1872 0.3015 184LYS HZ1 2446 7.201 5.044 3.205 1.1008 0.2196 0.2350 184LYS HZ2 2447 7.153 5.196 3.259 0.2961 -0.0044 -0.0346 184LYS HZ3 2448 7.157 5.064 3.364 1.0094 -4.2264 -1.6289 184LYS C 2449 7.499 5.596 3.651 0.2727 -0.1026 0.3754 184LYS O 2450 7.598 5.660 3.617 -0.1795 0.1841 -0.4058 185ARG N 2451 7.400 5.646 3.733 -0.4112 0.4623 0.0296 185ARG HN 2452 7.332 5.583 3.770 0.7331 -1.5281 -1.0606 185ARG CA 2453 7.393 5.782 3.780 -0.1304 0.3977 0.7279 185ARG HA 2454 7.396 5.849 3.695 -1.0302 1.9838 1.9035 185ARG CB 2455 7.244 5.802 3.833 -0.6045 -0.4205 0.2798 185ARG HB1 2456 7.227 5.909 3.858 -0.4982 -0.0611 -1.1178 185ARG HB2 2457 7.240 5.762 3.937 2.6678 0.6362 0.9537 185ARG CG 2458 7.145 5.751 3.730 0.4453 -0.6796 -0.7374 185ARG HG1 2459 7.149 5.640 3.732 0.1214 -0.6927 0.9487 185ARG HG2 2460 7.176 5.788 3.630 1.0527 1.1494 0.0933 185ARG CD 2461 6.993 5.795 3.757 -0.2922 -0.0555 -0.5788 185ARG HD1 2462 6.929 5.765 3.672 1.3861 2.0641 -2.7362 185ARG HD2 2463 6.994 5.905 3.776 1.1715 -0.6158 3.6681 185ARG NE 2464 6.933 5.727 3.882 -0.7700 0.0544 1.1617 185ARG HE 2465 6.990 5.651 3.914 -1.8438 -1.7811 -0.9272 185ARG CZ 2466 6.806 5.725 3.915 -0.2464 -0.4674 0.5452 185ARG NH1 2467 6.712 5.788 3.846 -0.3024 0.3258 0.1414 185ARG HH11 2468 6.734 5.858 3.779 -0.2346 -0.9452 -1.2285 185ARG HH12 2469 6.626 5.783 3.897 -0.2806 -0.7084 0.1147 185ARG NH2 2470 6.760 5.669 4.024 -0.2756 -0.9875 -0.0093 185ARG HH21 2471 6.664 5.684 4.047 -0.2070 -0.8678 0.1985 185ARG HH22 2472 6.828 5.664 4.097 -0.5922 -1.4442 0.2562 185ARG C 2473 7.503 5.816 3.871 0.2083 0.2785 -0.1840 185ARG O 2474 7.553 5.739 3.955 -0.0382 0.2049 -0.0587 186SER N 2475 7.551 5.940 3.869 0.1886 -0.6497 -0.2625 186SER HN 2476 7.493 6.003 3.819 -1.6031 0.3884 2.8660 186SER CA 2477 7.682 5.975 3.925 -0.1675 0.5851 -0.0722 186SER HA 2478 7.688 5.921 4.019 1.5460 0.8511 0.0078 186SER CB 2479 7.811 5.948 3.832 -0.0350 -0.0230 -0.3431 186SER HB1 2480 7.856 5.852 3.866 -1.5959 -0.2002 1.3622 186SER HB2 2481 7.893 6.021 3.844 1.6353 -2.0701 1.5535 186SER OG 2482 7.780 5.927 3.694 0.1833 0.3502 -0.5334 186SER HG1 2483 7.749 5.836 3.686 2.8330 -0.4867 -2.7286 186SER C 2484 7.700 6.120 3.967 0.4983 -0.0782 -0.3222 186SER O 2485 7.618 6.209 3.935 -0.0462 -0.7583 0.1584 187ALA N 2486 7.804 6.147 4.050 0.2862 -0.2354 1.0661 187ALA HN 2487 7.854 6.070 4.087 -0.1391 0.2503 2.7451 187ALA CA 2488 7.848 6.277 4.094 -0.4022 0.4548 0.2468 187ALA HA 2489 7.761 6.313 4.147 0.8854 -0.2422 3.0251 187ALA CB 2490 7.961 6.274 4.192 0.2270 -0.8021 0.0080 187ALA HB1 2491 7.924 6.233 4.288 0.1543 -0.1127 0.2802 187ALA HB2 2492 7.998 6.374 4.224 0.0652 -0.3037 -1.2847 187ALA HB3 2493 8.043 6.204 4.166 2.2209 0.4253 2.4610 187ALA C 2494 7.876 6.369 3.973 0.3188 -0.6134 -0.6328 187ALA O 2495 7.915 6.324 3.865 0.3828 0.3089 -0.8796 188ARG N 2496 7.859 6.499 3.983 0.8990 0.2143 -0.4745 188ARG HN 2497 7.808 6.517 4.067 -1.4078 -3.4702 -0.8846 188ARG CA 2498 7.904 6.597 3.887 -0.0629 0.5551 0.3111 188ARG HA 2499 7.842 6.582 3.800 0.5528 -1.7014 0.1990 188ARG CB 2500 7.859 6.742 3.925 -0.4411 -0.3406 0.3214 188ARG HB1 2501 7.923 6.784 4.005 -0.5408 0.2884 0.0780 188ARG HB2 2502 7.761 6.736 3.977 -0.7154 0.6306 -0.0534 188ARG CG 2503 7.835 6.831 3.798 0.3486 -1.1674 -0.2801 188ARG HG1 2504 7.756 6.788 3.732 2.0411 -1.9513 -1.9055 188ARG HG2 2505 7.928 6.840 3.737 -0.9105 0.8551 -2.0354 188ARG CD 2506 7.789 6.972 3.827 0.4901 -0.3843 -0.6290 188ARG HD1 2507 7.692 6.960 3.880 0.1333 1.2325 -0.8615 188ARG HD2 2508 7.778 7.026 3.731 2.1456 0.1606 -0.5425 188ARG NE 2509 7.888 7.043 3.916 0.0619 -0.3276 0.1045 188ARG HE 2510 7.986 7.038 3.901 0.2297 0.5665 0.8037 188ARG CZ 2511 7.852 7.126 4.010 -0.4420 1.0016 0.4930 188ARG NH1 2512 7.734 7.175 4.019 0.3348 -0.1813 0.1161 188ARG HH11 2513 7.665 7.148 3.951 0.1517 -0.1428 0.2873 188ARG HH12 2514 7.720 7.257 4.074 -0.6667 -0.5648 0.4517 188ARG NH2 2515 7.956 7.172 4.080 0.5981 -0.2646 -0.1117 188ARG HH21 2516 8.048 7.158 4.045 0.3005 0.4952 -1.2565 188ARG HH22 2517 7.943 7.261 4.125 -5.6338 -0.5826 -0.3985 188ARG C 2518 8.053 6.583 3.847 -0.6111 0.8288 -0.2381 188ARG O 2519 8.143 6.557 3.927 -0.1375 -0.0256 0.3354 189ASP N 2520 8.090 6.588 3.717 0.1279 0.2289 0.6165 189ASP HN 2521 8.016 6.592 3.651 2.4978 0.2533 -2.2323 189ASP CA 2522 8.215 6.577 3.649 -0.2341 -0.2930 0.5294 189ASP HA 2523 8.182 6.572 3.546 0.2093 -0.6575 0.3988 189ASP CB 2524 8.303 6.706 3.664 0.4650 0.3910 0.5375 189ASP HB1 2525 8.399 6.709 3.608 0.4639 1.3367 0.5702 189ASP HB2 2526 8.333 6.713 3.771 -1.7448 -1.2833 1.3173 189ASP CG 2527 8.230 6.835 3.624 0.5381 -0.5371 -0.6284 189ASP OD1 2528 8.136 6.841 3.548 -0.1662 0.3814 0.0192 189ASP OD2 2529 8.278 6.943 3.674 0.1985 0.7305 0.0251 189ASP C 2530 8.294 6.453 3.675 0.4068 0.1366 0.2051 189ASP O 2531 8.409 6.446 3.631 0.0371 -0.1299 -0.2808 190SER N 2532 8.243 6.360 3.758 -0.2708 -0.0668 0.2350 190SER HN 2533 8.153 6.362 3.801 0.6243 0.8561 2.2156 190SER CA 2534 8.322 6.243 3.796 -0.3440 -0.0699 -0.4860 190SER HA 2535 8.387 6.217 3.713 -1.4946 -0.1660 -1.3931 190SER CB 2536 8.422 6.268 3.916 0.7829 0.0577 -0.5674 190SER HB1 2537 8.495 6.347 3.889 0.5963 0.9228 1.2848 190SER HB2 2538 8.483 6.176 3.927 1.4024 0.4554 -0.6490 190SER OG 2539 8.354 6.301 4.033 0.0645 -0.5594 0.2237 190SER HG1 2540 8.289 6.364 3.999 -0.2096 -0.3663 1.0895 190SER C 2541 8.231 6.133 3.823 -0.1585 0.6063 -0.1880 190SER O 2542 8.117 6.157 3.860 -0.0156 -0.2597 -0.2195 191HSD N 2543 8.273 6.005 3.799 -0.3102 0.3106 0.5826 191HSD HN 2544 8.371 5.993 3.782 -0.1947 2.0317 -0.1307 191HSD CA 2545 8.198 5.888 3.789 0.2027 0.5833 0.4968 191HSD HA 2546 8.118 5.913 3.721 0.9495 0.8968 -0.2840 191HSD CB 2547 8.286 5.768 3.730 -0.3469 0.2710 0.2466 191HSD HB1 2548 8.222 5.678 3.714 -2.3304 1.4999 0.8870 191HSD HB2 2549 8.364 5.735 3.801 -1.5779 -1.5127 0.8566 191HSD ND1 2550 8.482 5.765 3.563 -0.8266 -0.2323 -0.2133 191HSD HD1 2551 8.552 5.739 3.629 -2.1157 -0.4918 1.1170 191HSD CG 2552 8.354 5.800 3.600 0.4442 0.3685 -0.7885 191HSD CE1 2553 8.495 5.791 3.433 -0.1272 0.3643 0.2114 191HSD HE1 2554 8.585 5.781 3.373 0.7638 0.3671 1.5156 191HSD NE2 2555 8.382 5.843 3.382 0.4146 0.2344 0.2088 191HSD CD2 2556 8.295 5.848 3.487 0.7012 -0.1678 0.2119 191HSD HD2 2557 8.191 5.879 3.477 1.1885 1.6467 0.2938 191HSD C 2558 8.155 5.829 3.919 0.3229 0.0350 -0.2609 191HSD O 2559 8.100 5.720 3.909 -0.1066 -0.0549 0.0181 192ILE N 2560 8.154 5.904 4.032 -0.1730 0.0222 0.2714 192ILE HN 2561 8.186 5.999 4.034 1.3232 -0.4547 0.0809 192ILE CA 2562 8.128 5.848 4.160 0.0301 1.2336 0.1371 192ILE HA 2563 8.185 5.757 4.155 -1.5901 0.1541 0.5410 192ILE CB 2564 8.171 5.946 4.265 0.8798 0.1340 -0.3699 192ILE HB 2565 8.089 6.020 4.280 1.1694 0.2235 0.9314 192ILE CG2 2566 8.172 5.867 4.398 0.0999 0.3044 0.2872 192ILE HG21 2567 8.225 5.771 4.384 -1.2732 -0.6261 1.1899 192ILE HG22 2568 8.071 5.831 4.429 0.1624 -0.6940 -0.6143 192ILE HG23 2569 8.225 5.917 4.482 3.0984 -2.0208 -0.0670 192ILE CG1 2570 8.306 6.016 4.232 -0.3548 -0.2042 0.0218 192ILE HG11 2571 8.332 6.078 4.321 1.2600 -0.1467 -0.4535 192ILE HG12 2572 8.297 6.082 4.143 -0.6583 0.2447 0.3842 192ILE CD 2573 8.433 5.933 4.194 0.0702 -0.1944 -0.4993 192ILE HD1 2574 8.514 6.008 4.184 -0.5642 1.0198 2.4302 192ILE HD2 2575 8.416 5.864 4.108 -0.0549 -3.4500 1.9590 192ILE HD3 2576 8.451 5.871 4.285 -1.4308 1.3497 0.9219 192ILE C 2577 7.976 5.806 4.169 0.4760 -0.4292 0.4979 192ILE O 2578 7.894 5.884 4.124 -0.3333 -0.0536 -0.0135 193PRO N 2579 7.939 5.701 4.218 -0.1583 0.9242 -0.1255 193PRO CD 2580 8.020 5.583 4.250 -0.0765 1.2615 0.1260 193PRO HD1 2581 8.047 5.595 4.357 3.5783 0.2882 -0.5719 193PRO HD2 2582 8.116 5.562 4.199 0.5973 -0.0552 1.8585 193PRO CA 2583 7.795 5.665 4.225 -0.0292 0.1583 0.3637 193PRO HA 2584 7.749 5.674 4.128 -1.3263 2.0823 1.0898 193PRO CB 2585 7.790 5.521 4.289 -0.5022 0.1414 0.7138 193PRO HB1 2586 7.704 5.476 4.234 0.4117 0.1030 -0.7275 193PRO HB2 2587 7.780 5.504 4.399 -0.5246 2.5753 1.1305 193PRO CG 2588 7.920 5.462 4.237 -0.1678 -0.4788 -0.0874 193PRO HG1 2589 7.946 5.367 4.287 -0.5001 -1.6446 -2.0068 193PRO HG2 2590 7.912 5.434 4.129 -1.7243 -1.2279 0.1946 193PRO C 2591 7.714 5.755 4.319 -0.2711 -0.2978 -0.4488 193PRO O 2592 7.757 5.784 4.436 0.5555 -0.6156 0.9693 194VAL N 2593 7.595 5.800 4.269 -0.2316 -0.5801 0.2571 194VAL HN 2594 7.566 5.796 4.174 -0.7869 -1.0488 0.4355 194VAL CA 2595 7.487 5.860 4.351 -0.0123 -0.4986 -0.4553 194VAL HA 2596 7.521 5.937 4.418 3.2456 -1.5521 -0.7341 194VAL CB 2597 7.372 5.902 4.255 0.0431 0.2789 0.7286 194VAL HB 2598 7.366 5.821 4.179 2.4428 0.8953 -0.2199 194VAL CG1 2599 7.237 5.919 4.326 -0.0470 0.5620 -0.3651 194VAL HG11 2600 7.194 5.821 4.357 -0.0579 1.3391 2.3383 194VAL HG12 2601 7.162 5.976 4.267 -2.8673 -0.3451 2.1311 194VAL HG13 2602 7.250 5.977 4.419 0.1284 1.5105 -0.9669 194VAL CG2 2603 7.415 6.024 4.184 -0.0711 0.6471 -0.2253 194VAL HG21 2604 7.333 6.070 4.125 -1.7573 -0.1857 1.3928 194VAL HG22 2605 7.501 5.995 4.120 -0.6011 3.5584 -2.4669 194VAL HG23 2606 7.458 6.109 4.241 1.1121 -0.6724 0.9326 194VAL C 2607 7.431 5.759 4.450 -0.4897 -0.7118 -0.3503 194VAL O 2608 7.413 5.640 4.418 0.4564 0.0655 0.5457 195LEU N 2609 7.403 5.800 4.572 0.1887 -0.2883 0.3043 195LEU HN 2610 7.437 5.890 4.598 1.1111 -0.6560 0.4036 195LEU CA 2611 7.354 5.710 4.675 0.4242 -0.2234 0.2859 195LEU HA 2612 7.362 5.611 4.633 -3.4402 0.4304 -2.6383 195LEU CB 2613 7.406 5.730 4.814 0.4057 -0.0099 -0.0869 195LEU HB1 2614 7.359 5.661 4.886 -2.1271 0.9226 -0.7391 195LEU HB2 2615 7.393 5.834 4.852 1.9673 0.3617 -0.4853 195LEU CG 2616 7.559 5.690 4.819 -0.7899 -0.1826 0.2511 195LEU HG 2617 7.610 5.740 4.734 0.4109 -1.6831 0.0375 195LEU CD1 2618 7.630 5.734 4.952 -0.6171 0.3411 -0.4542 195LEU HD11 2619 7.740 5.720 4.951 -0.5984 0.3665 0.6877 195LEU HD12 2620 7.584 5.673 5.031 -0.2429 -0.3650 -0.7739 195LEU HD13 2621 7.601 5.839 4.974 -3.3088 -0.3795 -0.1958 195LEU CD2 2622 7.578 5.538 4.804 0.0696 0.4169 -0.4106 195LEU HD21 2623 7.513 5.497 4.885 0.3961 0.7953 0.0532 195LEU HD22 2624 7.678 5.493 4.819 -0.4775 -0.1802 1.9814 195LEU HD23 2625 7.544 5.501 4.706 -2.9512 -0.7363 0.9519 195LEU C 2626 7.207 5.746 4.690 -0.0956 -0.6003 0.3157 195LEU O 2627 7.169 5.860 4.682 0.2091 -0.2487 -0.0685 196ALA N 2628 7.119 5.643 4.716 -0.1615 0.3682 -0.8630 196ALA HN 2629 7.141 5.548 4.699 -1.9320 -0.6780 1.9297 196ALA CA 2630 6.988 5.655 4.767 0.7860 -0.0811 -0.1628 196ALA HA 2631 6.944 5.738 4.714 -1.1308 -1.1780 -0.3915 196ALA CB 2632 6.903 5.527 4.741 0.4518 0.4708 -0.1496 196ALA HB1 2633 6.903 5.510 4.631 -0.3302 0.5804 -0.1710 196ALA HB2 2634 6.802 5.529 4.786 1.2483 -0.5032 1.8265 196ALA HB3 2635 6.952 5.435 4.780 0.7531 -0.0306 -1.6215 196ALA C 2636 6.993 5.690 4.918 0.5185 0.0800 0.6108 196ALA O 2637 7.041 5.607 4.998 0.1206 0.2262 0.2842 197PRO N 2638 6.955 5.803 4.965 -0.0640 0.6133 -0.2292 197PRO CD 2639 6.893 5.906 4.891 0.0951 0.0089 -0.2126 197PRO HD1 2640 6.811 5.861 4.831 2.2019 -3.5087 -0.7146 197PRO HD2 2641 6.969 5.956 4.828 -0.6308 -0.2633 -1.3282 197PRO CA 2642 6.975 5.837 5.103 0.0344 -0.8332 0.2930 197PRO HA 2643 7.075 5.828 5.142 0.8267 0.9216 -1.2000 197PRO CB 2644 6.946 5.990 5.111 -0.4282 -0.0838 0.3212 197PRO HB1 2645 7.034 6.054 5.092 -0.1335 -1.2688 -2.9282 197PRO HB2 2646 6.899 6.017 5.208 -0.2421 2.0376 -0.1333 197PRO CG 2647 6.846 6.007 5.000 -0.1561 -0.7466 -0.1281 197PRO HG1 2648 6.747 5.969 5.033 -0.0072 -1.3398 -0.3540 197PRO HG2 2649 6.833 6.112 4.965 -1.1099 0.0115 2.2885 197PRO C 2650 6.888 5.767 5.208 -0.0136 0.0588 0.8119 197PRO O 2651 6.947 5.734 5.311 0.0597 0.1311 0.0845 198LEU N 2652 6.755 5.740 5.186 -0.0821 0.0666 0.3760 198LEU HN 2653 6.707 5.769 5.103 -0.3584 -3.7123 -1.0071 198LEU CA 2654 6.667 5.674 5.284 0.5328 0.1401 -0.1351 198LEU HA 2655 6.667 5.740 5.369 -2.4896 0.8788 -0.5994 198LEU CB 2656 6.524 5.669 5.231 -0.5267 0.0404 -0.5298 198LEU HB1 2657 6.510 5.602 5.143 -0.2611 0.3891 -0.8362 198LEU HB2 2658 6.500 5.770 5.191 -3.0118 -0.4060 -0.3565 198LEU CG 2659 6.402 5.633 5.324 -0.3779 0.7385 -0.2032 198LEU HG 2660 6.409 5.532 5.368 -2.8740 1.1189 1.2743 198LEU CD1 2661 6.383 5.723 5.442 -0.3068 -0.4593 -0.5173 198LEU HD11 2662 6.473 5.733 5.507 0.2837 -0.8494 -1.2591 198LEU HD12 2663 6.296 5.689 5.502 -2.1097 1.5774 -1.8444 198LEU HD13 2664 6.362 5.826 5.407 1.4621 0.1060 -0.0213 198LEU CD2 2665 6.275 5.634 5.247 -0.2528 -0.3141 0.6513 198LEU HD21 2666 6.292 5.568 5.159 1.3753 0.4811 0.3376 198LEU HD22 2667 6.254 5.735 5.207 1.3993 -0.7710 -1.6102 198LEU HD23 2668 6.193 5.584 5.303 1.3215 -3.3385 0.4922 198LEU C 2669 6.697 5.534 5.344 -0.1756 -0.4380 -0.3450 198LEU O 2670 6.683 5.522 5.463 0.2247 -0.3590 -0.4594 199PRO N 2671 6.746 5.435 5.275 -0.0283 -0.0935 0.2813 199PRO CD 2672 6.716 5.416 5.138 0.1447 0.0951 0.2272 199PRO HD1 2673 6.748 5.499 5.072 -0.5683 -0.7118 -1.1930 199PRO HD2 2674 6.609 5.390 5.119 -0.3096 1.4980 0.7458 199PRO CA 2675 6.770 5.306 5.343 -1.0147 -0.0029 -0.0974 199PRO HA 2676 6.691 5.278 5.412 -1.6118 -0.4000 -0.9233 199PRO CB 2677 6.789 5.205 5.232 -0.5253 0.0072 -0.5720 199PRO HB1 2678 6.694 5.150 5.214 -1.1541 1.2003 -1.0427 199PRO HB2 2679 6.877 5.137 5.235 -0.7636 -0.3764 -1.7328 199PRO CG 2680 6.796 5.290 5.105 0.2635 -0.5871 -0.3240 199PRO HG1 2681 6.902 5.315 5.083 -0.6652 1.4697 -2.9631 199PRO HG2 2682 6.749 5.249 5.013 1.9620 1.4942 -2.2207 199PRO C 2683 6.899 5.324 5.423 -0.8269 -0.1792 0.2845 199PRO O 2684 6.914 5.263 5.530 -0.1550 -0.4833 0.2624 200ILE N 2685 6.996 5.394 5.368 0.2889 0.0606 0.3037 200ILE HN 2686 6.982 5.439 5.280 -0.0562 3.5251 1.9372 200ILE CA 2687 7.122 5.420 5.433 -0.2388 0.2896 0.4226 200ILE HA 2688 7.173 5.328 5.457 1.8609 1.0646 -0.8439 200ILE CB 2689 7.227 5.498 5.353 0.2509 0.3213 -0.2085 200ILE HB 2690 7.193 5.601 5.327 -0.8207 -0.0523 -0.3341 200ILE CG2 2691 7.358 5.517 5.439 0.4132 -0.2275 0.1402 200ILE HG21 2692 7.329 5.571 5.532 -1.8684 -0.2068 -0.5261 200ILE HG22 2693 7.426 5.587 5.386 0.7629 0.4485 1.4285 200ILE HG23 2694 7.408 5.419 5.453 1.3220 -0.1642 -2.1894 200ILE CG1 2695 7.254 5.451 5.210 0.1674 0.4561 -0.3023 200ILE HG11 2696 7.164 5.415 5.155 -0.8735 2.1156 0.2468 200ILE HG12 2697 7.317 5.360 5.222 -1.7608 -0.8902 0.1399 200ILE CD 2698 7.332 5.554 5.125 -0.5035 -0.4284 -0.0417 200ILE HD1 2699 7.276 5.650 5.124 -1.4878 -0.9905 -0.2900 200ILE HD2 2700 7.335 5.512 5.022 -1.2354 -0.4101 -0.0766 200ILE HD3 2701 7.431 5.570 5.172 -0.2820 -0.4092 -0.5055 200ILE C 2702 7.090 5.492 5.564 -0.3405 -0.4925 -0.3565 200ILE O 2703 7.144 5.446 5.671 0.5297 -0.2559 0.2820 201GLY N 2704 7.002 5.597 5.564 0.0588 -0.3502 0.4428 201GLY HN 2705 6.967 5.633 5.478 -0.6376 -1.2524 0.3369 201GLY CA 2706 6.956 5.661 5.687 -1.0774 -0.0211 0.4196 201GLY HA1 2707 6.885 5.738 5.661 -0.3923 -0.3467 -2.9374 201GLY HA2 2708 7.051 5.684 5.733 0.1729 -4.3701 0.4394 201GLY C 2709 6.883 5.574 5.786 0.2465 -0.4555 -0.5690 201GLY O 2710 6.916 5.569 5.905 -0.2192 0.0958 -0.0015 202PHE N 2711 6.791 5.490 5.735 -0.2038 0.2813 0.2017 202PHE HN 2712 6.768 5.494 5.638 0.4698 -0.5963 -0.0096 202PHE CA 2713 6.734 5.381 5.817 -0.0519 -0.2309 0.9100 202PHE HA 2714 6.694 5.422 5.909 -0.9262 0.8903 0.0648 202PHE CB 2715 6.623 5.317 5.739 0.2388 -0.3026 -0.8759 202PHE HB1 2716 6.624 5.207 5.760 0.5978 0.0118 0.9569 202PHE HB2 2717 6.637 5.335 5.631 2.2650 1.0312 -0.4511 202PHE CG 2718 6.482 5.352 5.794 0.0411 -0.4488 0.1725 202PHE CD1 2719 6.399 5.456 5.738 0.0192 1.0786 0.0514 202PHE HD1 2720 6.439 5.519 5.659 -1.1184 1.3258 -0.3406 202PHE CE1 2721 6.267 5.468 5.779 -0.5682 -0.1565 -0.4178 202PHE HE1 2722 6.202 5.533 5.723 -0.3421 1.1852 0.8176 202PHE CZ 2723 6.221 5.392 5.885 -0.5237 0.1520 -0.3391 202PHE HZ 2724 6.118 5.397 5.917 -0.1455 1.5268 0.7848 202PHE CD2 2725 6.432 5.276 5.900 0.2370 0.1570 -0.1558 202PHE HD2 2726 6.488 5.188 5.931 -1.6233 -1.1411 -0.3066 202PHE CE2 2727 6.302 5.286 5.941 0.6433 -0.9209 -0.1823 202PHE HE2 2728 6.250 5.214 6.003 1.1991 -0.9936 0.2000 202PHE C 2729 6.824 5.274 5.861 0.3797 0.1549 0.0031 202PHE O 2730 6.804 5.236 5.975 -0.0453 -0.3167 0.0055 203ALA N 2731 6.925 5.235 5.790 -0.8183 -0.2469 -0.0089 203ALA HN 2732 6.926 5.247 5.692 -2.3255 -0.4661 -0.0753 203ALA CA 2733 7.027 5.153 5.849 -0.6845 -0.9779 0.1183 203ALA HA 2734 6.966 5.075 5.892 -0.3852 -0.1799 2.0977 203ALA CB 2735 7.122 5.093 5.741 -0.2563 0.0719 0.1170 203ALA HB1 2736 7.198 5.031 5.794 0.6999 0.9561 -0.1716 203ALA HB2 2737 7.173 5.182 5.697 -0.3556 0.4070 0.6631 203ALA HB3 2738 7.069 5.030 5.667 -2.3876 1.6296 0.2230 203ALA C 2739 7.108 5.210 5.966 0.1806 -0.0562 -0.0888 203ALA O 2740 7.140 5.137 6.056 -0.0744 -0.1829 0.2997 204VAL N 2741 7.133 5.340 5.970 -0.1614 -0.0816 0.4711 204VAL HN 2742 7.132 5.394 5.886 -0.9209 -2.1404 -0.9312 204VAL CA 2743 7.201 5.408 6.074 0.1940 -0.3023 -0.6016 204VAL HA 2744 7.286 5.344 6.087 0.5234 -0.1727 -1.9966 204VAL CB 2745 7.266 5.541 6.033 -0.4371 -0.3056 0.6858 204VAL HB 2746 7.194 5.605 5.977 -0.1614 -1.6875 -1.3497 204VAL CG1 2747 7.319 5.628 6.154 0.3042 0.2705 -0.4587 204VAL HG11 2748 7.237 5.679 6.209 2.0573 2.1869 0.5131 204VAL HG12 2749 7.389 5.707 6.122 0.8299 -0.9245 -2.4217 204VAL HG13 2750 7.374 5.558 6.221 0.1026 0.9359 0.4126 204VAL CG2 2751 7.378 5.510 5.934 0.4324 0.7708 -0.8576 204VAL HG21 2752 7.433 5.600 5.902 0.6203 0.8098 -0.4320 204VAL HG22 2753 7.338 5.462 5.842 0.7594 0.4754 -0.8499 204VAL HG23 2754 7.455 5.438 5.970 -0.9877 -1.6413 -2.3017 204VAL C 2755 7.117 5.416 6.204 -0.1701 -0.3297 0.0856 204VAL O 2756 7.161 5.397 6.319 0.0650 -0.5458 0.5717 205PHE N 2757 6.983 5.447 6.184 0.5117 -0.4313 0.1598 205PHE HN 2758 6.957 5.476 6.093 0.6455 1.8484 0.7938 205PHE CA 2759 6.878 5.433 6.279 0.4192 -0.8375 -0.1566 205PHE HA 2760 6.898 5.493 6.366 -1.4361 0.4310 -0.5581 205PHE CB 2761 6.749 5.468 6.205 -0.4151 -0.7783 -0.2536 205PHE HB1 2762 6.734 5.403 6.116 3.1792 -0.8022 -0.9946 205PHE HB2 2763 6.770 5.568 6.161 1.0185 -1.6701 -1.7310 205PHE CG 2764 6.620 5.468 6.278 -0.2733 -0.3906 0.0111 205PHE CD1 2765 6.615 5.485 6.413 -0.3872 0.3818 0.6984 205PHE HD1 2766 6.707 5.486 6.470 0.5279 1.5034 -0.7454 205PHE CE1 2767 6.490 5.480 6.476 0.9501 -0.5235 -0.0160 205PHE HE1 2768 6.481 5.476 6.583 -0.6764 -3.4867 -0.1539 205PHE CZ 2769 6.372 5.467 6.401 -0.1346 -1.1479 -0.0272 205PHE HZ 2770 6.278 5.472 6.454 0.3538 0.2181 0.7717 205PHE CD2 2771 6.501 5.460 6.201 -0.4036 0.6068 0.0275 205PHE HD2 2772 6.503 5.452 6.093 -0.1679 -1.8891 0.1577 205PHE CE2 2773 6.380 5.456 6.264 0.1128 -0.4118 -0.2626 205PHE HE2 2774 6.291 5.448 6.203 -1.2324 -0.8097 1.6628 205PHE C 2775 6.863 5.296 6.343 0.1329 -0.4431 0.0143 205PHE O 2776 6.876 5.280 6.463 0.4533 -0.4123 -0.5997 206MET N 2777 6.841 5.190 6.268 0.0139 0.3486 0.3122 206MET HN 2778 6.822 5.204 6.171 1.8579 1.1079 0.0168 206MET CA 2779 6.831 5.057 6.327 0.3092 -0.5694 0.1609 206MET HA 2780 6.766 5.065 6.413 1.1332 0.1357 0.7433 206MET CB 2781 6.778 4.963 6.218 0.3654 0.1097 1.0323 206MET HB1 2782 6.763 4.865 6.267 -0.4274 -0.9883 -1.2522 206MET HB2 2783 6.853 4.945 6.138 0.5884 -0.0528 1.2787 206MET CG 2784 6.643 4.995 6.157 0.0145 -1.2985 -0.0972 206MET HG1 2785 6.623 4.940 6.062 -1.8749 2.0854 -1.8551 206MET HG2 2786 6.629 5.099 6.119 -1.6432 -1.2665 0.5141 206MET SD 2787 6.510 4.952 6.258 -0.1006 0.4034 -0.1547 206MET CE 2788 6.450 5.117 6.300 -0.3332 0.1296 -0.0204 206MET HE1 2789 6.457 5.189 6.216 -0.3200 0.0676 -0.0738 206MET HE2 2790 6.511 5.143 6.390 0.0007 -1.4542 0.2451 206MET HE3 2791 6.345 5.104 6.332 -0.6752 1.8489 -0.3446 206MET C 2792 6.965 5.012 6.390 0.2444 -0.0371 -0.0097 206MET O 2793 6.962 4.954 6.498 -0.3924 0.1664 0.5919 207VAL N 2794 7.076 5.030 6.330 -0.8498 -0.5881 0.0835 207VAL HN 2795 7.081 5.070 6.239 0.0122 -0.4413 0.1887 207VAL CA 2796 7.206 4.981 6.385 -0.1108 0.8334 -0.2341 207VAL HA 2797 7.201 4.874 6.395 -0.6677 0.6735 -2.0127 207VAL CB 2798 7.328 5.015 6.292 -0.1517 0.2692 0.7764 207VAL HB 2799 7.311 5.115 6.246 -2.2980 -0.4823 -0.1614 207VAL CG1 2800 7.465 5.009 6.368 0.0917 0.5468 -0.1073 207VAL HG11 2801 7.471 4.911 6.421 -2.2079 -0.5347 -1.6808 207VAL HG12 2802 7.484 5.090 6.442 0.4303 -0.7560 1.2821 207VAL HG13 2803 7.553 4.986 6.303 -0.5481 -2.1757 -0.1473 207VAL CG2 2804 7.334 4.919 6.170 -0.3045 0.2408 -0.1794 207VAL HG21 2805 7.408 4.948 6.092 -2.1857 1.6047 -1.5617 207VAL HG22 2806 7.235 4.916 6.119 -0.4580 0.4869 0.1008 207VAL HG23 2807 7.370 4.818 6.200 -2.5723 -1.2948 -2.2203 207VAL C 2808 7.230 5.038 6.528 -0.5184 0.9184 -0.2317 207VAL O 2809 7.277 4.960 6.616 -0.1475 -0.4096 -0.1720 208HSD N 2810 7.199 5.169 6.548 -0.2276 -0.1003 0.0888 208HSD HN 2811 7.167 5.226 6.473 -3.1413 -1.5137 0.1003 208HSD CA 2812 7.210 5.241 6.672 -1.0504 0.0920 0.7954 208HSD HA 2813 7.310 5.225 6.710 -0.1233 1.1971 -1.0188 208HSD CB 2814 7.170 5.388 6.662 -1.0367 0.2271 -0.1072 208HSD HB1 2815 7.148 5.417 6.767 -0.0249 0.7997 -0.0349 208HSD HB2 2816 7.083 5.409 6.596 0.8969 0.4243 -2.7487 208HSD ND1 2817 7.324 5.595 6.684 -0.3101 0.2997 1.1454 208HSD HD1 2818 7.289 5.637 6.767 0.6703 -1.5882 2.5796 208HSD CG 2819 7.282 5.477 6.622 -0.4701 -0.1462 -0.1468 208HSD CE1 2820 7.432 5.640 6.615 -0.1578 -0.7301 0.0580 208HSD HE1 2821 7.490 5.728 6.644 -0.4694 -0.5078 0.0177 208HSD NE2 2822 7.463 5.568 6.512 0.0233 -0.0477 -0.1388 208HSD CD2 2823 7.370 5.469 6.514 0.0592 -0.3313 -0.0745 208HSD HD2 2824 7.377 5.392 6.437 -1.5253 2.5439 -3.3828 208HSD C 2825 7.116 5.177 6.774 -0.2345 0.3077 0.3131 208HSD O 2826 7.154 5.164 6.892 -0.4334 -0.4757 -0.5289 209LEU N 2827 6.998 5.134 6.736 0.1885 0.0746 0.3135 209LEU HN 2828 6.975 5.138 6.639 -2.1970 -2.7624 0.6280 209LEU CA 2829 6.907 5.067 6.832 -1.1173 0.8133 -0.1775 209LEU HA 2830 6.903 5.130 6.919 1.7610 -0.2466 0.8520 209LEU CB 2831 6.774 5.029 6.760 -0.2108 0.4167 0.8545 209LEU HB1 2832 6.711 4.974 6.833 -2.0517 1.2386 -0.0743 209LEU HB2 2833 6.797 4.945 6.691 1.7556 -0.4896 2.4845 209LEU CG 2834 6.683 5.144 6.710 -0.1293 0.2724 -0.6627 209LEU HG 2835 6.726 5.188 6.617 -1.1549 0.3172 -1.1238 209LEU CD1 2836 6.544 5.092 6.684 -0.7998 0.3295 -0.4361 209LEU HD11 2837 6.530 5.014 6.606 -2.6426 0.8369 -0.6538 209LEU HD12 2838 6.471 5.173 6.662 -2.4580 -0.8024 0.6433 209LEU HD13 2839 6.504 5.034 6.771 -1.9466 -0.7631 -1.6448 209LEU CD2 2840 6.666 5.256 6.814 -0.1595 -0.4292 -0.0413 209LEU HD21 2841 6.606 5.342 6.777 0.6613 -0.3004 -1.0942 209LEU HD22 2842 6.761 5.294 6.858 -0.5250 -1.2396 1.5076 209LEU HD23 2843 6.619 5.212 6.905 0.4774 -2.7897 -0.7989 209LEU C 2844 6.971 4.933 6.893 -0.5624 -0.1439 0.4741 209LEU O 2845 6.953 4.901 7.008 0.0241 0.7347 -0.4722 210ALA N 2846 7.034 4.862 6.798 -0.1023 0.1573 0.1538 210ALA HN 2847 7.015 4.882 6.703 0.6271 2.0951 0.3649 210ALA CA 2848 7.101 4.743 6.834 -0.5078 0.6583 -0.5889 210ALA HA 2849 7.040 4.679 6.897 0.4566 -0.6627 -0.9424 210ALA CB 2850 7.125 4.659 6.705 0.4901 -0.1344 0.3416 210ALA HB1 2851 7.185 4.569 6.728 0.9248 0.5012 1.8818 210ALA HB2 2852 7.186 4.712 6.629 2.2476 2.0528 3.0396 210ALA HB3 2853 7.025 4.624 6.669 0.3743 0.9047 -0.3971 210ALA C 2854 7.238 4.751 6.906 0.3682 0.7259 -0.6789 210ALA O 2855 7.266 4.686 7.011 -0.3854 -0.3443 -0.4568 211THR N 2856 7.319 4.849 6.858 -0.4671 0.1587 0.0932 211THR HN 2857 7.292 4.902 6.778 -1.8339 -1.6080 -0.6926 211THR CA 2858 7.462 4.839 6.890 0.6405 0.5723 0.0142 211THR HA 2859 7.480 4.747 6.943 -1.3929 0.6928 1.0283 211THR CB 2860 7.546 4.834 6.764 -0.0379 0.1304 -0.3546 211THR HB 2861 7.559 4.937 6.725 -4.0297 0.5671 -0.9283 211THR OG1 2862 7.490 4.766 6.655 0.1270 -0.0214 -0.1931 211THR HG1 2863 7.396 4.787 6.659 0.0197 -0.5091 -0.0256 211THR CG2 2864 7.674 4.759 6.806 -0.8304 0.0542 -0.1602 211THR HG21 2865 7.733 4.810 6.885 -0.7541 -0.9532 0.4531 211THR HG22 2866 7.729 4.742 6.711 -0.0521 0.6741 0.1627 211THR HG23 2867 7.648 4.663 6.856 1.8073 -1.0115 -0.6520 211THR C 2868 7.490 4.953 6.983 -0.0347 -0.3143 -0.4878 211THR O 2869 7.600 4.956 7.040 -0.0907 -0.1768 -0.0374 212ILE N 2870 7.397 5.048 7.018 -0.8132 -0.2052 0.1293 212ILE HN 2871 7.313 5.048 6.964 -1.3732 -2.5809 0.8701 212ILE CA 2872 7.411 5.132 7.139 0.1332 0.7432 -0.5959 212ILE HA 2873 7.506 5.183 7.132 0.9656 -0.6102 0.3387 212ILE CB 2874 7.317 5.261 7.150 -0.6477 -0.0908 -0.5496 212ILE HB 2875 7.214 5.219 7.145 0.0454 -1.7814 -1.8199 212ILE CG2 2876 7.337 5.323 7.288 -0.0258 0.1281 -0.5292 212ILE HG21 2877 7.284 5.274 7.372 1.6122 0.9432 1.0536 212ILE HG22 2878 7.290 5.423 7.297 0.2082 0.1368 0.8395 212ILE HG23 2879 7.445 5.332 7.315 1.2941 -1.9684 -4.2966 212ILE CG1 2880 7.332 5.364 7.038 0.4614 -0.1767 0.2053 212ILE HG11 2881 7.338 5.323 6.935 -2.9590 1.4559 -0.7914 212ILE HG12 2882 7.425 5.423 7.054 0.8996 -0.4134 -1.3186 212ILE CD 2883 7.218 5.466 7.034 -0.3690 0.2799 -0.3347 212ILE HD1 2884 7.219 5.524 6.939 -0.8735 1.5275 0.4153 212ILE HD2 2885 7.220 5.542 7.114 -1.3675 -0.2593 0.2191 212ILE HD3 2886 7.124 5.407 7.030 -0.2258 0.1073 -2.8021 212ILE C 2887 7.419 5.044 7.265 -0.5325 0.1197 0.1513 212ILE O 2888 7.504 5.080 7.347 0.0336 0.7410 -0.0400 213PRO N 2889 7.351 4.938 7.292 0.1403 -0.1566 -0.0314 213PRO CD 2890 7.208 4.932 7.248 -0.6894 -0.0160 -0.1601 213PRO HD1 2891 7.203 4.885 7.148 -1.4937 -0.4233 0.0613 213PRO HD2 2892 7.152 5.027 7.241 -2.7792 -0.9967 1.6938 213PRO CA 2893 7.371 4.863 7.419 -0.5547 -0.0364 -0.3653 213PRO HA 2894 7.370 4.918 7.512 0.1017 -0.5758 -0.0285 213PRO CB 2895 7.257 4.760 7.417 0.2316 0.3872 -0.0609 213PRO HB1 2896 7.233 4.731 7.521 3.3395 0.0969 0.6707 213PRO HB2 2897 7.280 4.668 7.359 0.5385 -0.7797 1.8553 213PRO CG 2898 7.137 4.826 7.338 -0.0494 0.5011 0.0315 213PRO HG1 2899 7.084 4.757 7.269 -1.4161 1.8381 -0.2987 213PRO HG2 2900 7.061 4.873 7.404 0.1806 -0.6359 1.1460 213PRO C 2901 7.504 4.784 7.418 -0.8697 -0.4335 -0.2663 213PRO O 2902 7.504 4.691 7.501 0.2758 -0.4756 -0.5238 214ILE N 2903 7.612 4.811 7.334 0.0301 0.7990 0.0177 214ILE HN 2904 7.599 4.893 7.278 -0.6507 0.7228 0.0589 214ILE CA 2905 7.729 4.730 7.324 -0.2187 -0.0381 -0.0190 214ILE HA 2906 7.736 4.688 7.423 0.6143 1.1029 0.4345 214ILE CB 2907 7.726 4.620 7.216 -0.4945 -1.0555 0.4920 214ILE HB 2908 7.763 4.653 7.117 1.7575 1.4126 2.0337 214ILE CG2 2909 7.822 4.510 7.267 -0.6185 -0.3544 0.0687 214ILE HG21 2910 7.925 4.545 7.285 -0.4095 -1.2819 0.7264 214ILE HG22 2911 7.835 4.429 7.192 -1.2315 0.2533 -0.7157 214ILE HG23 2912 7.795 4.460 7.362 1.5736 0.8087 1.3716 214ILE CG1 2913 7.580 4.571 7.198 0.1458 0.2415 -0.1428 214ILE HG11 2914 7.512 4.650 7.158 -1.4321 -0.3642 1.2246 214ILE HG12 2915 7.534 4.526 7.289 -2.1963 0.0459 -1.3266 214ILE CD 2916 7.573 4.462 7.093 0.0107 0.0534 0.5267 214ILE HD1 2917 7.643 4.491 7.012 1.4609 -1.4676 1.1551 214ILE HD2 2918 7.469 4.454 7.056 -0.0068 3.2466 -0.4172 214ILE HD3 2919 7.607 4.363 7.131 -1.4253 0.7011 3.9249 214ILE C 2920 7.854 4.811 7.308 -0.0092 0.5354 -0.6693 214ILE O 2921 7.929 4.813 7.402 -0.0580 -0.5441 -0.3214 215THR N 2922 7.879 4.871 7.195 -0.3143 -0.3996 0.7287 215THR HN 2923 7.825 4.854 7.113 -0.6078 -2.1313 1.2398 215THR CA 2924 8.003 4.943 7.173 -0.0634 0.4521 -0.7414 215THR HA 2925 8.082 4.906 7.237 -1.4543 -2.7117 -0.6512 215THR CB 2926 8.055 4.930 7.024 0.5907 -1.1042 -1.1961 215THR HB 2927 8.141 4.999 7.013 -0.8885 1.7642 2.8209 215THR OG1 2928 7.952 4.953 6.928 0.4722 -0.1655 -0.5026 215THR HG1 2929 7.994 4.971 6.844 0.7452 0.2889 -0.2752 215THR CG2 2930 8.097 4.788 7.008 -0.0068 0.2404 0.2862 215THR HG21 2931 8.131 4.766 6.904 0.7050 1.0520 0.3382 215THR HG22 2932 8.009 4.722 7.026 -1.8666 2.0259 -1.6625 215THR HG23 2933 8.185 4.769 7.072 -0.3860 -0.0350 0.7363 215THR C 2934 7.976 5.092 7.184 -0.0530 0.2212 -0.2132 215THR O 2935 8.066 5.183 7.187 0.1801 1.1748 0.1844 216GLY N 2936 7.846 5.122 7.193 -0.4311 0.0168 0.6587 216GLY HN 2937 7.789 5.040 7.195 -0.1217 -0.2300 -0.1941 216GLY CA 2938 7.782 5.254 7.199 0.2161 0.3894 0.2029 216GLY HA1 2939 7.829 5.320 7.271 -0.0832 1.6340 -0.7042 216GLY HA2 2940 7.679 5.234 7.225 0.4285 -0.8577 0.1502 216GLY C 2941 7.769 5.316 7.060 1.0735 1.4551 -0.0528 216GLY O 2942 7.728 5.430 7.042 -0.1101 -0.0297 0.3950 217THR N 2943 7.815 5.235 6.963 -0.1947 -0.2250 0.0988 217THR HN 2944 7.854 5.145 6.985 2.3531 1.2449 2.2685 217THR CA 2945 7.827 5.258 6.820 0.3058 0.4498 -0.6210 217THR HA 2946 7.845 5.163 6.772 0.8843 -0.4677 1.2818 217THR CB 2947 7.699 5.298 6.763 -0.0671 0.6803 0.2137 217THR HB 2948 7.682 5.406 6.784 2.8179 0.7299 3.0655 217THR OG1 2949 7.587 5.220 6.798 -0.7203 -0.0663 -0.4250 217THR HG1 2950 7.615 5.128 6.797 1.9764 0.6742 -0.9560 217THR CG2 2951 7.705 5.294 6.615 -0.1417 0.0834 -0.3436 217THR HG21 2952 7.784 5.361 6.576 0.5132 1.0626 2.3930 217THR HG22 2953 7.616 5.338 6.566 0.8601 2.4219 -0.2190 217THR HG23 2954 7.716 5.187 6.586 1.3436 -0.0914 0.7458 217THR C 2955 7.924 5.362 6.771 0.0987 -0.4755 0.2673 217THR O 2956 7.901 5.481 6.793 -0.1597 0.5720 0.3260 218GLY N 2957 8.028 5.319 6.696 0.3905 -0.2319 -0.2493 218GLY HN 2958 8.038 5.220 6.684 0.8851 -0.5613 2.2795 218GLY CA 2959 8.114 5.403 6.623 -0.0412 -0.7582 -0.5049 218GLY HA1 2960 8.208 5.351 6.633 0.6841 0.6990 0.6813 218GLY HA2 2961 8.130 5.496 6.675 1.3702 -1.7901 0.9843 218GLY C 2962 8.078 5.428 6.480 1.1387 -0.4653 0.3451 218GLY O 2963 8.028 5.534 6.447 -0.1374 0.0348 0.6805 219ILE N 2964 8.116 5.322 6.403 -0.4106 0.1185 -0.2119 219ILE HN 2965 8.159 5.245 6.450 -1.9470 -0.7276 -0.1288 219ILE CA 2966 8.073 5.285 6.271 0.7796 -0.6229 0.0548 219ILE HA 2967 8.129 5.196 6.246 -0.7553 -1.2978 -1.2043 219ILE CB 2968 7.925 5.241 6.253 -0.4331 -1.0440 0.4055 219ILE HB 2969 7.904 5.197 6.153 0.5767 -0.7087 0.0328 219ILE CG2 2970 7.905 5.125 6.353 -0.2950 -0.3191 0.3060 219ILE HG21 2971 7.806 5.076 6.352 -0.9826 1.0203 0.1168 219ILE HG22 2972 7.921 5.172 6.453 -2.1138 -0.6507 0.7913 219ILE HG23 2973 7.987 5.052 6.337 0.6440 -0.2854 4.0703 219ILE CG1 2974 7.828 5.350 6.268 -0.0466 0.1240 -0.0738 219ILE HG11 2975 7.833 5.426 6.188 0.1469 -0.6870 -0.8475 219ILE HG12 2976 7.841 5.397 6.368 1.8469 -0.1156 -0.1833 219ILE CD 2977 7.684 5.290 6.261 0.4080 0.0533 -0.2900 219ILE HD1 2978 7.653 5.264 6.158 2.5058 -0.0447 -0.9542 219ILE HD2 2979 7.614 5.371 6.293 -1.3235 -1.2164 -0.7495 219ILE HD3 2980 7.667 5.199 6.321 0.0491 1.2385 1.4730 219ILE C 2981 8.116 5.389 6.166 -0.5207 0.1324 0.2053 219ILE O 2982 8.137 5.351 6.050 -0.0040 -0.5000 -0.1281 220ASN N 2983 8.130 5.511 6.212 -0.1901 -0.0384 0.3737 220ASN HN 2984 8.101 5.530 6.305 1.8465 -1.3789 1.3594 220ASN CA 2985 8.200 5.621 6.144 0.4380 -0.0022 0.2276 220ASN HA 2986 8.224 5.590 6.044 -0.2165 0.6116 -0.1229 220ASN CB 2987 8.098 5.740 6.127 -0.0953 -0.1871 -0.0091 220ASN HB1 2988 8.067 5.779 6.226 -0.9187 0.0910 -0.3625 220ASN HB2 2989 8.004 5.704 6.081 0.1099 0.0472 -0.6209 220ASN CG 2990 8.150 5.864 6.051 0.0960 -0.4742 -0.5008 220ASN OD1 2991 8.259 5.911 6.076 -0.1054 -0.5505 -0.1683 220ASN ND2 2992 8.070 5.926 5.964 0.3018 -0.3467 0.2719 220ASN HD21 2993 8.113 5.991 5.901 -1.3187 -0.8907 -1.5007 220ASN HD22 2994 7.978 5.903 5.933 0.3338 0.3399 -0.3785 220ASN C 2995 8.334 5.651 6.210 -0.2655 -0.1572 -0.3291 220ASN O 2996 8.342 5.697 6.324 0.4373 -0.1226 -0.1388 221PRO N 2997 8.453 5.628 6.152 -0.6056 -0.4246 -0.5004 221PRO CD 2998 8.482 5.526 6.053 0.0345 -0.0801 -0.4610 221PRO HD1 2999 8.473 5.578 5.955 -0.7997 0.6991 0.0074 221PRO HD2 3000 8.407 5.444 6.064 -0.0004 0.0808 0.6482 221PRO CA 3001 8.578 5.669 6.217 -0.2249 0.6108 0.4114 221PRO HA 3002 8.581 5.620 6.313 0.8313 -0.6600 -0.2314 221PRO CB 3003 8.693 5.604 6.129 0.2145 -0.5271 -0.7842 221PRO HB1 3004 8.780 5.580 6.195 -0.1226 2.5230 0.9981 221PRO HB2 3005 8.718 5.679 6.050 -1.6826 1.2463 0.2163 221PRO CG 3006 8.632 5.479 6.068 -0.1148 -0.7230 0.3554 221PRO HG1 3007 8.679 5.457 5.970 0.0486 0.9824 0.0321 221PRO HG2 3008 8.648 5.391 6.134 -0.7202 -0.3760 0.9835 221PRO C 3009 8.597 5.813 6.244 -0.0190 -0.5038 0.2127 221PRO O 3010 8.662 5.849 6.342 -0.0388 -0.3318 0.0597 222ALA N 3011 8.551 5.906 6.154 0.4885 0.0239 -0.0318 222ALA HN 3012 8.503 5.878 6.072 -0.7570 0.2666 0.5909 222ALA CA 3013 8.556 6.058 6.177 0.1242 0.6077 0.1140 222ALA HA 3014 8.656 6.096 6.189 -0.4510 2.0664 0.4614 222ALA CB 3015 8.513 6.128 6.050 0.2845 0.2679 -0.0700 222ALA HB1 3016 8.562 6.086 5.961 0.4650 1.2524 -0.4459 222ALA HB2 3017 8.542 6.235 6.063 0.2266 0.4980 -1.7270 222ALA HB3 3018 8.404 6.118 6.030 0.2582 -0.6460 0.4746 222ALA C 3019 8.471 6.097 6.293 -0.3712 -0.1839 -0.0207 222ALA O 3020 8.533 6.162 6.372 0.6370 0.3461 -0.0190 223ARG N 3021 8.348 6.054 6.304 -0.4293 -0.0076 0.1538 223ARG HN 3022 8.313 5.995 6.231 1.4600 -1.5574 0.4244 223ARG CA 3023 8.260 6.066 6.418 0.2432 0.4448 -0.1820 223ARG HA 3024 8.217 6.164 6.430 -1.2389 -0.0510 -1.0601 223ARG CB 3025 8.138 5.970 6.404 -0.4921 0.3384 0.4537 223ARG HB1 3026 8.169 5.866 6.379 2.4458 1.6209 -1.8173 223ARG HB2 3027 8.089 6.014 6.314 1.6259 -0.6605 -1.2693 223ARG CG 3028 8.030 5.962 6.517 0.3922 0.0716 0.4166 223ARG HG1 3029 7.933 5.943 6.466 -0.2720 2.1258 0.8267 223ARG HG2 3030 8.006 6.055 6.574 -0.0766 0.1610 0.0752 223ARG CD 3031 8.056 5.847 6.610 0.4756 -0.4743 -0.7159 223ARG HD1 3032 8.150 5.864 6.665 0.1369 -3.1269 0.8178 223ARG HD2 3033 8.070 5.751 6.555 1.5745 0.6929 -2.5849 223ARG NE 3034 7.938 5.831 6.699 0.2450 0.2750 -0.5215 223ARG HE 3035 7.865 5.770 6.668 0.5166 -0.2516 -0.1575 223ARG CZ 3036 7.924 5.897 6.814 -0.1941 -0.0479 0.5930 223ARG NH1 3037 8.026 5.950 6.881 0.3758 0.0597 -0.0864 223ARG HH11 3038 8.119 5.933 6.848 0.9538 -0.1810 1.5753 223ARG HH12 3039 8.010 5.989 6.971 -0.0881 -1.1046 0.3610 223ARG NH2 3040 7.808 5.892 6.876 0.0486 0.5925 0.5111 223ARG HH21 3041 7.739 5.827 6.843 0.9719 0.6737 -1.7992 223ARG HH22 3042 7.797 5.905 6.974 -0.0262 -0.9159 0.7259 223ARG C 3043 8.339 6.025 6.550 0.2362 0.3080 -0.0245 223ARG O 3044 8.335 6.096 6.654 -0.0454 0.2864 0.5655 224SER N 3045 8.417 5.913 6.545 0.2785 -0.2979 0.4927 224SER HN 3046 8.398 5.847 6.472 0.8635 0.5935 -0.5011 224SER CA 3047 8.492 5.876 6.658 -0.0635 0.0113 0.6283 224SER HA 3048 8.430 5.886 6.746 1.7468 1.1290 1.8235 224SER CB 3049 8.534 5.730 6.648 0.7104 -0.0514 -0.3205 224SER HB1 3050 8.583 5.695 6.742 -0.0518 1.3121 0.6157 224SER HB2 3051 8.608 5.711 6.567 1.8265 3.5602 -0.3260 224SER OG 3052 8.422 5.646 6.637 -0.4687 -0.2151 -0.6715 224SER HG1 3053 8.362 5.677 6.705 -0.4204 -0.3129 -0.5829 224SER C 3054 8.606 5.966 6.690 -0.1231 0.1746 -0.1559 224SER O 3055 8.617 6.018 6.801 0.0962 0.5148 0.4084 225PHE N 3056 8.699 5.987 6.597 -0.5038 -0.7885 0.9545 225PHE HN 3057 8.686 5.947 6.506 0.9357 1.3812 -0.2983 225PHE CA 3058 8.815 6.076 6.608 1.0264 -0.6360 -0.1093 225PHE HA 3059 8.871 6.051 6.697 0.4102 0.7537 0.7006 225PHE CB 3060 8.907 6.057 6.484 -0.1166 -0.6838 -0.1176 225PHE HB1 3061 8.841 6.068 6.395 -0.7050 1.0557 0.4871 225PHE HB2 3062 8.952 5.956 6.475 -0.2869 -0.8681 0.9697 225PHE CG 3063 9.019 6.163 6.469 -0.5834 -0.1468 -0.0251 225PHE CD1 3064 9.146 6.144 6.528 -0.2163 -0.9143 -0.1781 225PHE HD1 3065 9.172 6.053 6.579 -2.4732 -0.2983 2.2947 225PHE CE1 3066 9.241 6.248 6.521 -0.6018 0.4219 -0.6516 225PHE HE1 3067 9.338 6.233 6.565 -0.7377 -0.1284 -0.5286 225PHE CZ 3068 9.214 6.361 6.445 -0.3702 0.3778 -0.7544 225PHE HZ 3069 9.290 6.437 6.433 -0.7962 0.9810 0.2832 225PHE CD2 3070 8.990 6.280 6.399 -0.0957 0.3378 0.2293 225PHE HD2 3071 8.890 6.285 6.359 0.5143 -1.4263 -1.7196 225PHE CE2 3072 9.088 6.379 6.385 -0.2436 -0.1846 0.1453 225PHE HE2 3073 9.058 6.474 6.342 3.9928 0.6658 -1.4336 225PHE C 3074 8.780 6.218 6.644 -0.0154 0.1551 0.2855 225PHE O 3075 8.824 6.260 6.747 -0.0763 -0.3498 -0.0985 226GLY N 3076 8.683 6.271 6.575 0.1372 -0.0608 0.5923 226GLY HN 3077 8.642 6.231 6.494 0.4273 -0.5646 0.6903 226GLY CA 3078 8.624 6.402 6.599 -0.4692 0.3125 0.4900 226GLY HA1 3079 8.531 6.409 6.544 -0.6046 -3.8623 -0.1117 226GLY HA2 3080 8.709 6.467 6.582 -0.8348 0.7157 0.1776 226GLY C 3081 8.581 6.435 6.738 0.7802 -0.1577 -0.0226 226GLY O 3082 8.608 6.541 6.792 0.8121 0.1834 0.5297 227ALA N 3083 8.490 6.350 6.787 -0.1003 0.5075 -0.5596 227ALA HN 3084 8.462 6.273 6.728 -0.9496 1.7579 -1.8678 227ALA CA 3085 8.446 6.371 6.917 0.0107 0.4369 -0.0134 227ALA HA 3086 8.402 6.469 6.924 -1.5739 -0.1833 -0.8089 227ALA CB 3087 8.321 6.278 6.955 -0.5669 -0.1735 -0.7113 227ALA HB1 3088 8.283 6.292 7.058 -1.7245 -3.5700 -0.5254 227ALA HB2 3089 8.336 6.168 6.947 -2.1237 -0.6169 1.5137 227ALA HB3 3090 8.234 6.296 6.888 -1.4273 -1.7740 -0.0857 227ALA C 3091 8.558 6.351 7.021 0.1690 0.9460 0.3517 227ALA O 3092 8.571 6.432 7.111 0.4871 0.5906 -0.0520 228ALA N 3093 8.647 6.244 7.001 0.2093 0.2762 0.0329 228ALA HN 3094 8.634 6.185 6.921 -1.2901 1.7149 -0.8421 228ALA CA 3095 8.765 6.216 7.085 -0.1223 0.3375 -0.4297 228ALA HA 3096 8.731 6.202 7.186 1.9067 1.6238 0.4824 228ALA CB 3097 8.820 6.082 7.027 0.6999 -0.6212 0.2550 228ALA HB1 3098 8.850 6.088 6.920 1.3215 -0.7341 0.4172 228ALA HB2 3099 8.733 6.012 7.034 1.8727 -2.2966 -1.0811 228ALA HB3 3100 8.897 6.041 7.096 -1.9280 -3.1616 1.9565 228ALA C 3101 8.860 6.333 7.085 0.0571 -0.2672 -0.0564 228ALA O 3102 8.907 6.368 7.188 0.0682 0.0690 -0.0526 229VAL N 3103 8.887 6.399 6.976 1.0004 0.4211 -0.1453 229VAL HN 3104 8.846 6.362 6.893 -1.0486 -1.3165 1.5240 229VAL CA 3105 8.966 6.513 6.965 0.1484 0.1011 0.9641 229VAL HA 3106 9.067 6.495 7.001 1.0952 1.3098 -0.9536 229VAL CB 3107 8.990 6.549 6.820 0.4786 0.6692 -0.5911 229VAL HB 3108 8.899 6.524 6.761 0.9279 1.2895 -1.5803 229VAL CG1 3109 9.037 6.697 6.792 -0.4875 -0.5522 0.2073 229VAL HG11 3110 9.093 6.705 6.696 0.9680 -1.6351 0.9404 229VAL HG12 3111 9.107 6.745 6.863 -0.7223 3.3617 -1.8810 229VAL HG13 3112 8.946 6.759 6.774 -2.3640 -3.1804 0.0460 229VAL CG2 3113 9.097 6.454 6.767 0.1419 0.0541 0.1154 229VAL HG21 3114 9.105 6.459 6.656 -1.3003 -2.5663 -0.1927 229VAL HG22 3115 9.069 6.348 6.784 1.9583 -0.4218 0.4015 229VAL HG23 3116 9.190 6.470 6.826 -0.1568 2.0572 0.1012 229VAL C 3117 8.915 6.639 7.036 -0.9908 0.3042 0.7230 229VAL O 3118 8.987 6.710 7.107 0.4376 -0.0399 0.4757 230ILE N 3119 8.787 6.669 7.015 0.7620 -0.7698 -0.0379 230ILE HN 3120 8.733 6.611 6.955 1.8602 -1.7524 -0.1174 230ILE CA 3121 8.731 6.778 7.078 -0.4840 -0.1355 -0.3584 230ILE HA 3122 8.794 6.866 7.070 0.5183 -0.7677 0.3982 230ILE CB 3123 8.611 6.823 7.000 -0.0012 0.1532 -0.2455 230ILE HB 3124 8.541 6.737 7.002 -2.4058 1.9949 -0.2037 230ILE CG2 3125 8.541 6.940 7.073 -0.1727 0.0444 -0.2610 230ILE HG21 3126 8.612 7.021 7.101 -0.6819 1.1056 -1.8690 230ILE HG22 3127 8.490 6.909 7.166 1.3958 2.6520 1.6096 230ILE HG23 3128 8.461 6.987 7.012 -0.0470 0.6187 0.0124 230ILE CG1 3129 8.642 6.863 6.853 0.1407 -0.4998 -0.3725 230ILE HG11 3130 8.544 6.870 6.802 -0.9979 -1.4316 1.5997 230ILE HG12 3131 8.700 6.786 6.797 -1.7730 -0.3847 -2.6939 230ILE CD 3132 8.714 6.996 6.832 -0.0572 -0.0713 0.1301 230ILE HD1 3133 8.796 7.002 6.906 -1.8576 -0.6565 2.3085 230ILE HD2 3134 8.648 7.084 6.846 -1.3749 -1.2645 2.0333 230ILE HD3 3135 8.748 7.001 6.726 -2.0480 -3.4354 -0.8651 230ILE C 3136 8.720 6.761 7.228 0.3404 -0.6277 0.0323 230ILE O 3137 8.746 6.856 7.297 0.1220 -0.4774 -0.5900 231ILE N 3138 8.677 6.650 7.285 0.2089 0.2149 1.0478 231ILE HN 3139 8.651 6.569 7.233 2.5103 -0.4191 0.8047 231ILE CA 3140 8.674 6.635 7.433 0.3505 -0.0829 0.3245 231ILE HA 3141 8.631 6.726 7.472 0.3719 0.4774 -0.9071 231ILE CB 3142 8.584 6.520 7.488 -1.0866 -0.5282 0.0018 231ILE HB 3143 8.492 6.535 7.428 -2.7204 -0.6278 2.3716 231ILE CG2 3144 8.640 6.381 7.446 -0.1206 -0.5466 -0.4847 231ILE HG21 3145 8.554 6.312 7.459 -0.9293 0.3510 -0.9490 231ILE HG22 3146 8.720 6.346 7.515 1.9402 -0.3994 -2.6854 231ILE HG23 3147 8.671 6.367 7.341 2.5301 -2.8826 0.4963 231ILE CG1 3148 8.548 6.532 7.633 -0.4074 0.1299 0.6111 231ILE HG11 3149 8.641 6.523 7.692 0.8267 1.3825 -1.0369 231ILE HG12 3150 8.494 6.440 7.666 1.5703 -0.7858 1.4562 231ILE CD 3151 8.472 6.661 7.674 0.3836 0.4410 0.6836 231ILE HD1 3152 8.527 6.753 7.648 1.9038 -0.8588 -0.9454 231ILE HD2 3153 8.477 6.664 7.785 0.0735 0.3683 0.7019 231ILE HD3 3154 8.372 6.654 7.626 1.2004 2.2736 -1.4168 231ILE C 3155 8.812 6.622 7.496 -0.3152 0.2255 0.1536 231ILE O 3156 8.839 6.665 7.607 -0.3907 0.0267 -0.3448 232ASN N 3157 8.903 6.560 7.422 -0.4940 -0.1196 -0.2724 232ASN HN 3158 8.875 6.524 7.333 -0.3487 -0.9821 0.0278 232ASN CA 3159 9.044 6.534 7.450 0.1184 -0.3592 -0.0387 232ASN HA 3160 9.053 6.445 7.390 -3.3137 -0.1809 -1.0496 232ASN CB 3161 9.136 6.648 7.394 -0.2761 0.4620 0.3247 232ASN HB1 3162 9.149 6.736 7.460 0.4618 -0.3524 1.2978 232ASN HB2 3163 9.106 6.682 7.292 -0.7217 0.8070 0.5710 232ASN CG 3164 9.280 6.599 7.391 0.0810 -0.2479 -0.1387 232ASN OD1 3165 9.313 6.484 7.404 -0.6263 0.8022 -0.2626 232ASN ND2 3166 9.371 6.698 7.359 0.4850 -0.2816 -0.6600 232ASN HD21 3167 9.460 6.698 7.404 0.0554 1.1981 0.2747 232ASN HD22 3168 9.335 6.790 7.345 0.5362 0.3068 2.5022 232ASN C 3169 9.079 6.487 7.585 0.4646 -0.1580 -0.6618 232ASN O 3170 9.129 6.558 7.675 -0.0183 0.4638 -0.1794 233ASP N 3171 9.039 6.362 7.611 0.0856 0.0208 0.4099 233ASP HN 3172 9.001 6.306 7.538 -1.1070 1.1653 0.1064 233ASP CA 3173 9.025 6.301 7.741 0.0099 -0.7327 -0.1494 233ASP HA 3174 9.096 6.348 7.807 -0.9605 -0.6355 0.8731 233ASP CB 3175 8.893 6.318 7.813 0.1316 0.4346 0.8298 233ASP HB1 3176 8.830 6.232 7.781 0.0555 0.6225 0.4630 233ASP HB2 3177 8.836 6.413 7.798 1.0071 0.7548 -0.6708 233ASP CG 3178 8.910 6.311 7.966 0.4489 0.0965 -0.3722 233ASP OD1 3179 9.023 6.301 8.017 -0.6681 -0.1732 -0.1721 233ASP OD2 3180 8.801 6.321 8.031 -0.0645 -0.0588 0.4710 233ASP C 3181 9.054 6.153 7.727 -0.7176 0.2570 -0.4155 233ASP O 3182 9.053 6.100 7.620 -0.0103 -0.3848 0.8168 234LYS N 3183 9.087 6.084 7.836 0.4214 -0.4686 0.9964 234LYS HN 3184 9.067 6.127 7.924 -2.3439 0.4332 0.0200 234LYS CA 3185 9.149 5.950 7.835 -0.9087 0.4621 0.8665 234LYS HA 3186 9.228 5.947 7.760 0.0304 -1.1970 1.8542 234LYS CB 3187 9.225 5.919 7.965 0.6317 -0.4487 -0.0622 234LYS HB1 3188 9.154 5.959 8.041 2.2353 1.6466 0.4281 234LYS HB2 3189 9.307 5.994 7.967 -3.0744 4.1683 -1.5829 234LYS CG 3190 9.257 5.775 8.000 0.2724 -0.7193 -0.2542 234LYS HG1 3191 9.176 5.700 8.015 0.2439 -0.4160 1.2527 234LYS HG2 3192 9.298 5.781 8.103 0.9373 -0.5015 -0.5276 234LYS CD 3193 9.374 5.720 7.913 0.1841 0.0207 0.0885 234LYS HD1 3194 9.454 5.793 7.887 0.5781 -1.2784 -2.6593 234LYS HD2 3195 9.329 5.685 7.818 -3.2528 0.4639 1.3966 234LYS CE 3196 9.438 5.595 7.967 0.5902 0.0151 -0.0879 234LYS HE1 3197 9.508 5.558 7.888 -0.3571 1.6193 -1.7322 234LYS HE2 3198 9.355 5.522 7.978 -0.1793 0.7930 -0.6126 234LYS NZ 3199 9.500 5.623 8.099 0.0307 -0.7751 0.0077 234LYS HZ1 3200 9.430 5.594 8.170 1.3134 0.3974 1.8344 234LYS HZ2 3201 9.511 5.722 8.125 0.4848 -1.5088 2.9090 234LYS HZ3 3202 9.590 5.575 8.121 -0.0391 -1.5661 -1.2772 234LYS C 3203 9.076 5.839 7.778 1.3109 0.5703 0.2531 234LYS O 3204 9.116 5.768 7.694 -0.1787 0.5703 0.4974 235LYS N 3205 8.942 5.819 7.816 0.4937 0.1006 0.5760 235LYS HN 3206 8.901 5.872 7.890 1.4228 1.7023 -0.0004 235LYS CA 3207 8.862 5.706 7.764 -0.0289 -0.6119 0.1518 235LYS HA 3208 8.930 5.623 7.772 -0.1459 -0.8250 -1.0259 235LYS CB 3209 8.741 5.671 7.859 -0.1259 -0.0043 0.3106 235LYS HB1 3210 8.667 5.614 7.800 -1.4470 3.1726 -1.3526 235LYS HB2 3211 8.683 5.764 7.879 -1.4374 -0.2137 -2.1195 235LYS CG 3212 8.772 5.591 7.982 -0.4955 0.0498 -0.7027 235LYS HG1 3213 8.677 5.566 8.033 0.1352 -1.0790 -0.0559 235LYS HG2 3214 8.826 5.646 8.063 1.7377 -2.2697 -0.4789 235LYS CD 3215 8.853 5.467 7.948 0.2805 0.5751 -0.0613 235LYS HD1 3216 8.883 5.416 8.043 -1.3634 1.6110 1.0850 235LYS HD2 3217 8.952 5.488 7.903 0.0389 1.0545 -0.3809 235LYS CE 3218 8.781 5.369 7.853 -0.0298 0.2151 -0.8764 235LYS HE1 3219 8.785 5.415 7.752 1.1180 -2.6489 -2.2416 235LYS HE2 3220 8.678 5.347 7.891 1.4106 -0.4028 3.2710 235LYS NZ 3221 8.858 5.246 7.842 -0.1469 0.6314 0.4264 235LYS HZ1 3222 8.960 5.260 7.835 -0.1169 0.8056 1.1001 235LYS HZ2 3223 8.845 5.203 7.748 1.4025 0.0549 0.4479 235LYS HZ3 3224 8.836 5.174 7.914 -0.8754 0.7928 0.3722 235LYS C 3225 8.831 5.701 7.617 0.3097 0.2714 -0.3745 235LYS O 3226 8.829 5.598 7.553 -0.2387 0.4152 0.2887 236ALA N 3227 8.815 5.823 7.568 0.1837 -0.3758 0.4950 236ALA HN 3228 8.804 5.902 7.627 -1.1653 0.2296 -0.4996 236ALA CA 3229 8.796 5.860 7.430 0.3592 -0.3300 1.0175 236ALA HA 3230 8.712 5.807 7.388 0.3770 0.4745 -0.0946 236ALA CB 3231 8.763 6.010 7.429 0.3825 0.5646 -0.2248 236ALA HB1 3232 8.840 6.065 7.486 -0.0529 1.3993 -0.4343 236ALA HB2 3233 8.659 6.024 7.464 -0.8095 -0.4122 -3.0410 236ALA HB3 3234 8.775 6.039 7.322 -0.7434 -0.6433 -0.7135 236ALA C 3235 8.914 5.822 7.342 -0.6192 0.1932 0.2759 236ALA O 3236 8.901 5.781 7.230 -0.2715 -0.1028 -0.4558 237TRP N 3237 9.033 5.833 7.404 -0.7342 -0.1612 -0.2230 237TRP HN 3238 9.043 5.875 7.494 -1.2703 -0.6420 0.0652 237TRP CA 3239 9.158 5.781 7.340 0.3745 -0.2395 0.8796 237TRP HA 3240 9.150 5.782 7.232 0.8282 -1.0898 0.8290 237TRP CB 3241 9.278 5.877 7.372 -0.3946 -0.4627 0.2646 237TRP HB1 3242 9.373 5.825 7.347 -0.5835 -0.3411 -0.7469 237TRP HB2 3243 9.277 5.890 7.483 -2.2061 1.7063 0.0833 237TRP CG 3244 9.267 6.006 7.294 0.5163 0.0438 -0.5695 237TRP CD1 3245 9.253 6.127 7.350 -1.1014 -0.0141 -0.0909 237TRP HD1 3246 9.266 6.147 7.455 0.3786 -0.2077 -0.2142 237TRP NE1 3247 9.225 6.226 7.257 0.2126 -0.3488 0.2932 237TRP HE1 3248 9.201 6.318 7.277 -1.1729 -0.2237 -1.6998 237TRP CE2 3249 9.229 6.171 7.134 -0.3479 0.5334 -0.1349 237TRP CD2 3250 9.250 6.032 7.155 0.1001 0.1796 0.0842 237TRP CE3 3251 9.253 5.955 7.041 -0.5433 0.4915 -0.2620 237TRP HE3 3252 9.258 5.847 7.042 -0.4324 0.4770 -1.1694 237TRP CZ3 3253 9.241 6.011 6.912 0.3529 0.7207 -0.2375 237TRP HZ3 3254 9.252 5.944 6.828 1.7894 -0.2039 0.6437 237TRP CZ2 3255 9.218 6.233 7.009 -0.6794 -0.3645 -0.4414 237TRP HZ2 3256 9.216 6.340 6.995 3.6033 -0.1592 -1.0505 237TRP CH2 3257 9.225 6.152 6.899 -0.3415 0.2483 0.9752 237TRP HH2 3258 9.208 6.197 6.802 -0.6415 -1.2150 0.3176 237TRP C 3259 9.200 5.634 7.359 0.0367 0.4091 -0.2507 237TRP O 3260 9.244 5.565 7.271 0.5721 -0.8081 -0.2804 238ASP N 3261 9.168 5.582 7.484 -0.0517 0.8719 0.5081 238ASP HN 3262 9.112 5.645 7.538 -1.1961 1.1808 -0.9776 238ASP CA 3263 9.187 5.442 7.523 -0.0983 0.0543 -0.6168 238ASP HA 3264 9.293 5.425 7.516 0.1551 0.7531 1.0960 238ASP CB 3265 9.148 5.439 7.671 -0.0220 0.0516 -0.2743 238ASP HB1 3266 9.038 5.449 7.672 0.1591 2.8478 -0.4528 238ASP HB2 3267 9.185 5.527 7.728 0.7166 0.3360 -1.1574 238ASP CG 3268 9.187 5.313 7.742 -0.2744 -0.0020 1.0135 238ASP OD1 3269 9.282 5.241 7.703 -0.2721 -0.4186 0.0689 238ASP OD2 3270 9.137 5.297 7.856 0.4885 -0.0891 -0.1863 238ASP C 3271 9.125 5.335 7.437 -0.1464 0.0221 0.7529 238ASP O 3272 9.172 5.223 7.413 0.5526 -0.1811 0.3919 239ASP N 3273 9.007 5.369 7.387 -1.1694 -0.1399 0.3409 239ASP HN 3274 8.974 5.458 7.415 -0.6208 -0.5025 2.3377 239ASP CA 3275 8.921 5.286 7.309 -0.6039 -0.3500 0.7262 239ASP HA 3276 8.949 5.182 7.318 -0.9025 -0.2836 3.0900 239ASP CB 3277 8.773 5.304 7.358 -0.0527 0.1977 -0.5517 239ASP HB1 3278 8.713 5.252 7.280 -0.3449 -1.8927 0.9739 239ASP HB2 3279 8.730 5.406 7.369 1.1430 0.6659 -0.0371 239ASP CG 3280 8.749 5.227 7.492 0.3052 -0.2660 0.1162 239ASP OD1 3281 8.837 5.205 7.577 0.3925 0.6873 0.6335 239ASP OD2 3282 8.628 5.196 7.520 0.2482 -0.0145 -0.3212 239ASP C 3283 8.938 5.312 7.160 -1.2203 0.0049 0.0039 239ASP O 3284 8.873 5.250 7.077 0.0498 -0.0496 -0.0956 240HSD N 3285 9.027 5.407 7.120 0.7488 0.0951 -0.3446 240HSD HN 3286 9.093 5.452 7.179 -0.6067 -0.3521 1.5829 240HSD CA 3287 9.022 5.464 6.988 -0.2409 0.0346 0.5864 240HSD HA 3288 8.924 5.508 6.973 -0.0870 0.6637 1.3823 240HSD CB 3289 9.115 5.581 6.980 -0.1252 -0.1289 -0.0656 240HSD HB1 3290 9.219 5.546 6.961 -0.7382 -1.1242 -1.8434 240HSD HB2 3291 9.133 5.624 7.081 3.1608 -3.2346 0.9051 240HSD ND1 3292 8.940 5.757 6.922 -0.2422 0.0690 0.1579 240HSD HD1 3293 8.902 5.767 7.014 -2.0985 -1.0839 -0.4339 240HSD CG 3294 9.058 5.686 6.888 -0.0947 0.0866 -0.6030 240HSD CE1 3295 8.909 5.838 6.819 -0.6962 -0.2258 -0.1762 240HSD HE1 3296 8.819 5.900 6.823 0.2870 1.2110 0.5596 240HSD NE2 3297 8.991 5.827 6.718 0.5936 0.4358 -0.4983 240HSD CD2 3298 9.088 5.734 6.763 0.3409 -0.1650 -0.3851 240HSD HD2 3299 9.160 5.696 6.692 -0.7255 -0.3119 -1.4249 240HSD C 3300 9.049 5.368 6.871 0.1505 -0.0804 0.0132 240HSD O 3301 8.987 5.390 6.769 0.3579 -0.1545 0.5646 241TRP N 3302 9.142 5.271 6.880 0.7681 0.0970 0.8423 241TRP HN 3303 9.184 5.258 6.970 -0.6685 -1.7722 1.3075 241TRP CA 3304 9.178 5.179 6.768 -0.0327 0.4195 -0.4058 241TRP HA 3305 9.210 5.245 6.689 -1.8230 1.8166 -0.0376 241TRP CB 3306 9.286 5.079 6.803 0.9661 0.1867 -0.0127 241TRP HB1 3307 9.367 5.154 6.821 -0.5523 1.1303 3.7960 241TRP HB2 3308 9.322 5.015 6.720 0.8325 1.5734 -1.1790 241TRP CG 3309 9.271 4.993 6.930 0.2329 0.4915 -0.5484 241TRP CD1 3310 9.275 5.028 7.062 0.8625 -0.6033 0.4538 241TRP HD1 3311 9.322 5.114 7.106 -0.0151 1.1208 -1.8302 241TRP NE1 3312 9.217 4.923 7.141 -0.4893 0.0830 -0.7669 241TRP HE1 3313 9.247 4.910 7.233 1.8104 2.3869 -1.0531 241TRP CE2 3314 9.183 4.821 7.058 0.2160 0.0525 -0.8277 241TRP CD2 3315 9.220 4.862 6.928 0.6951 -0.5782 -0.1110 241TRP CE3 3316 9.184 4.767 6.824 0.1783 -0.5451 0.3044 241TRP HE3 3317 9.189 4.788 6.718 -1.7306 -4.2385 -0.6925 241TRP CZ3 3318 9.113 4.646 6.856 -0.0515 0.4762 -0.3502 241TRP HZ3 3319 9.091 4.575 6.778 1.1454 1.3817 -1.5486 241TRP CZ2 3320 9.132 4.699 7.097 0.3390 0.5878 0.5019 241TRP HZ2 3321 9.105 4.682 7.200 0.6443 -0.9707 0.3483 241TRP CH2 3322 9.093 4.616 6.990 0.0942 -0.2090 -0.4691 241TRP HH2 3323 9.025 4.539 7.024 -0.9381 1.7139 2.1729 241TRP C 3324 9.063 5.087 6.716 -0.3461 0.4901 0.3390 241TRP O 3325 9.059 5.063 6.594 -0.2546 0.0896 -0.1810 242ILE N 3326 8.970 5.051 6.804 -0.2085 0.6978 0.3576 242ILE HN 3327 8.996 5.079 6.896 0.1365 -1.3906 0.9408 242ILE CA 3328 8.848 4.968 6.785 0.5429 1.1453 0.6231 242ILE HA 3329 8.882 4.870 6.756 1.3095 1.8976 -1.2182 242ILE CB 3330 8.763 4.950 6.914 0.4576 0.0753 -0.2202 242ILE HB 3331 8.720 5.050 6.938 -1.4874 -0.6779 -0.4037 242ILE CG2 3332 8.630 4.874 6.893 -0.6144 -0.8047 -0.4465 242ILE HG21 3333 8.552 4.914 6.960 0.2780 0.9509 -0.4149 242ILE HG22 3334 8.662 4.769 6.911 0.1236 -0.5119 -0.0328 242ILE HG23 3335 8.599 4.892 6.788 0.3011 -0.1055 -0.6087 242ILE CG1 3336 8.837 4.917 7.041 0.0427 0.2689 0.9233 242ILE HG11 3337 8.928 4.980 7.052 1.7135 -1.6340 -1.0063 242ILE HG12 3338 8.868 4.811 7.049 -2.2753 -0.6644 -1.2488 242ILE CD 3339 8.753 4.941 7.165 0.4542 0.5267 -0.6434 242ILE HD1 3340 8.738 5.051 7.174 0.1876 0.4415 -0.0071 242ILE HD2 3341 8.800 4.896 7.254 0.3509 1.4076 -0.1288 242ILE HD3 3342 8.650 4.903 7.151 0.2897 1.7377 -3.4273 242ILE C 3343 8.766 5.032 6.673 0.1279 0.6631 0.5477 242ILE O 3344 8.710 4.961 6.588 -1.2355 -0.7750 0.3002 243PHE N 3345 8.755 5.167 6.677 0.3799 0.3669 0.5873 243PHE HN 3346 8.799 5.222 6.747 -0.1526 1.9212 -0.2503 243PHE CA 3347 8.664 5.247 6.595 -0.2126 1.0500 -0.6373 243PHE HA 3348 8.575 5.187 6.579 0.7229 -1.0986 1.6376 243PHE CB 3349 8.608 5.382 6.662 0.6724 -0.0909 -0.6263 243PHE HB1 3350 8.527 5.424 6.598 -1.6031 -2.0095 0.8131 243PHE HB2 3351 8.692 5.453 6.677 -0.9959 1.5947 1.2800 243PHE CG 3352 8.547 5.352 6.798 -0.1342 0.0473 0.1567 243PHE CD1 3353 8.426 5.289 6.797 -0.5884 0.1290 0.5848 243PHE HD1 3354 8.391 5.266 6.697 0.8720 -1.0911 0.3047 243PHE CE1 3355 8.357 5.253 6.918 -0.2071 -0.3973 -0.0141 243PHE HE1 3356 8.260 5.207 6.924 -0.2210 -0.4283 -0.4587 243PHE CZ 3357 8.425 5.275 7.038 0.0975 -0.9334 -0.2160 243PHE HZ 3358 8.373 5.265 7.131 -0.1153 0.9146 -0.1032 243PHE CD2 3359 8.607 5.388 6.920 -0.2619 0.1185 0.9693 243PHE HD2 3360 8.702 5.438 6.924 0.2818 -0.8716 0.6968 243PHE CE2 3361 8.542 5.354 7.043 -0.0130 0.1234 0.2764 243PHE HE2 3362 8.581 5.374 7.141 -0.4939 1.9868 0.1210 243PHE C 3363 8.733 5.289 6.470 -0.0693 0.1295 0.3347 243PHE O 3364 8.669 5.360 6.392 -0.2701 -0.7176 0.2132 244TRP N 3365 8.856 5.237 6.451 0.1289 -0.5036 -0.1417 244TRP HN 3366 8.897 5.191 6.529 1.2733 0.1595 -0.3374 244TRP CA 3367 8.928 5.252 6.323 -0.2120 -0.8515 0.0868 244TRP HA 3368 8.862 5.306 6.257 -0.5661 -1.7509 -0.3106 244TRP CB 3369 9.072 5.313 6.341 -1.0776 0.2075 -0.3294 244TRP HB1 3370 9.144 5.291 6.260 1.1176 0.0664 1.5777 244TRP HB2 3371 9.124 5.259 6.423 2.2575 0.2618 -2.2348 244TRP CG 3372 9.082 5.457 6.359 -0.5987 0.1293 -0.1463 244TRP CD1 3373 9.076 5.543 6.470 0.5908 0.2611 -0.4541 244TRP HD1 3374 9.081 5.503 6.570 1.9859 -1.0233 -1.0087 244TRP NE1 3375 9.070 5.664 6.430 0.5666 -0.2608 0.0193 244TRP HE1 3376 9.050 5.731 6.498 1.0261 0.0822 -0.1725 244TRP CE2 3377 9.072 5.670 6.288 0.2363 -0.1606 -0.2710 244TRP CD2 3378 9.085 5.542 6.240 0.3760 -0.4164 -0.5506 244TRP CE3 3379 9.080 5.519 6.106 -0.3060 0.1580 -0.0833 244TRP HE3 3380 9.088 5.423 6.058 -0.7072 1.3421 -2.6996 244TRP CZ3 3381 9.072 5.623 6.020 -0.2626 -0.6628 1.4093 244TRP HZ3 3382 9.069 5.600 5.914 -1.3935 0.0032 1.2852 244TRP CZ2 3383 9.054 5.778 6.206 0.0891 -0.1854 -0.0437 244TRP HZ2 3384 9.052 5.881 6.237 0.3323 0.4465 -1.9607 244TRP CH2 3385 9.059 5.755 6.066 0.0730 1.1948 -0.3543 244TRP HH2 3386 9.051 5.840 5.999 0.2992 0.1194 -1.7996 244TRP C 3387 8.942 5.115 6.260 0.0695 -0.3217 -0.2590 244TRP O 3388 8.896 5.079 6.154 -0.1473 -0.0030 0.0933 245VAL N 3389 9.014 5.020 6.330 -0.3191 -0.2386 0.1193 245VAL HN 3390 9.049 5.046 6.419 2.4208 -0.3831 -0.8232 245VAL CA 3391 9.034 4.884 6.281 -0.3055 0.2039 -0.0658 245VAL HA 3392 9.076 4.896 6.182 0.6171 -3.0709 -0.1859 245VAL CB 3393 9.128 4.809 6.377 -0.0693 -0.2377 -0.2838 245VAL HB 3394 9.106 4.841 6.482 1.2275 1.5906 -0.5290 245VAL CG1 3395 9.124 4.657 6.375 0.1021 0.3115 0.0628 245VAL HG11 3396 9.204 4.626 6.446 -0.0423 2.5152 1.2433 245VAL HG12 3397 9.130 4.613 6.273 0.2771 -3.4291 1.5364 245VAL HG13 3398 9.030 4.623 6.421 0.7769 -0.5375 0.8461 245VAL CG2 3399 9.269 4.865 6.346 -0.3915 0.2257 0.0652 245VAL HG21 3400 9.289 4.968 6.385 -1.8782 1.0060 -1.1059 245VAL HG22 3401 9.305 4.857 6.242 1.5822 2.1813 0.4935 245VAL HG23 3402 9.348 4.804 6.395 0.2313 -0.2733 -1.5080 245VAL C 3403 8.910 4.800 6.255 0.3518 0.2503 0.5850 245VAL O 3404 8.890 4.734 6.149 -0.6494 0.2442 -0.2250 246GLY N 3405 8.810 4.807 6.347 0.5480 0.3039 -0.0003 246GLY HN 3406 8.831 4.868 6.423 -0.1814 0.4218 0.1102 246GLY CA 3407 8.675 4.751 6.334 0.6769 -0.3077 0.4311 246GLY HA1 3408 8.624 4.770 6.427 0.8306 -0.8286 0.6235 246GLY HA2 3409 8.695 4.645 6.329 0.1394 -0.4251 0.6948 246GLY C 3410 8.586 4.783 6.220 -0.3490 -0.0490 0.4005 246GLY O 3411 8.566 4.698 6.130 0.6601 -0.0666 0.1324 247PRO N 3412 8.554 4.918 6.200 0.1847 0.0071 0.0263 247PRO CD 3413 8.547 5.020 6.311 -0.0952 0.2591 -0.5319 247PRO HD1 3414 8.649 5.059 6.332 0.3866 -0.8320 -0.7967 247PRO HD2 3415 8.507 4.995 6.411 -2.8435 3.3961 -0.6797 247PRO CA 3416 8.492 4.970 6.078 -0.4123 0.0581 -0.0188 247PRO HA 3417 8.403 4.909 6.066 -0.0687 -0.4212 -0.1849 247PRO CB 3418 8.476 5.120 6.105 0.8591 0.7132 -0.3892 247PRO HB1 3419 8.396 5.159 6.039 1.9267 2.0780 -0.9176 247PRO HB2 3420 8.572 5.172 6.085 2.4935 -1.5745 1.0437 247PRO CG 3421 8.451 5.131 6.253 -0.0470 0.1597 -0.2793 247PRO HG1 3422 8.467 5.233 6.293 -1.0655 0.6061 -0.9774 247PRO HG2 3423 8.354 5.093 6.289 0.7517 -2.1439 -0.3730 247PRO C 3424 8.568 4.937 5.948 0.2337 0.4504 -0.2992 247PRO O 3425 8.500 4.905 5.850 0.1114 0.1201 0.2293 248PHE N 3426 8.699 4.950 5.946 -0.0554 -0.2176 -0.2515 248PHE HN 3427 8.744 4.988 6.026 1.8196 -1.2141 -0.7827 248PHE CA 3428 8.778 4.908 5.836 0.0086 0.0090 -0.1586 248PHE HA 3429 8.740 4.958 5.748 0.7312 -3.5220 -2.6578 248PHE CB 3430 8.924 4.945 5.840 -0.5533 0.4154 -0.3186 248PHE HB1 3431 8.993 4.882 5.780 -0.2667 1.4210 -1.0694 248PHE HB2 3432 8.947 4.943 5.949 -0.1482 -2.5799 -0.3771 248PHE CG 3433 8.947 5.088 5.797 1.1788 -0.0744 0.3271 248PHE CD1 3434 8.866 5.201 5.833 -0.3522 0.3574 -0.1766 248PHE HD1 3435 8.786 5.177 5.902 0.6645 -0.1889 0.8410 248PHE CE1 3436 8.895 5.325 5.783 0.1299 -0.4526 0.3655 248PHE HE1 3437 8.843 5.414 5.817 -1.5182 -1.0228 -0.5846 248PHE CZ 3438 8.993 5.343 5.684 0.5666 0.4317 0.4748 248PHE HZ 3439 9.011 5.445 5.653 0.7874 0.6834 1.3743 248PHE CD2 3440 9.058 5.110 5.715 -0.2429 1.1508 0.2714 248PHE HD2 3441 9.130 5.032 5.694 -0.3171 1.4299 -1.1148 248PHE CE2 3442 9.075 5.233 5.653 0.5512 0.6005 0.1227 248PHE HE2 3443 9.161 5.247 5.589 0.2439 0.3908 -0.3458 248PHE C 3444 8.752 4.760 5.791 -0.0179 0.6230 0.3416 248PHE O 3445 8.718 4.727 5.672 -0.1197 0.5509 -0.0535 249VAL N 3446 8.774 4.669 5.889 -0.4716 0.6820 0.3752 249VAL HN 3447 8.797 4.692 5.983 -0.9252 0.4336 0.5542 249VAL CA 3448 8.753 4.527 5.875 -0.5413 -0.0250 0.2333 249VAL HA 3449 8.820 4.497 5.796 0.6628 -2.0314 1.8925 249VAL CB 3450 8.795 4.441 6.001 0.6583 -0.4957 0.7691 249VAL HB 3451 8.748 4.490 6.089 1.1679 -2.6597 2.3260 249VAL CG1 3452 8.735 4.297 5.991 -0.2393 0.8271 -0.6385 249VAL HG11 3453 8.627 4.303 6.015 0.0798 -0.3533 1.3522 249VAL HG12 3454 8.765 4.242 6.083 -1.9273 -0.5181 -0.8437 249VAL HG13 3455 8.763 4.243 5.898 0.7016 0.4807 -0.1734 249VAL CG2 3456 8.946 4.430 6.028 0.0651 -0.2952 0.2551 249VAL HG21 3457 8.999 4.523 6.060 0.0591 -0.7162 1.5361 249VAL HG22 3458 8.993 4.392 5.934 -2.1395 -1.1159 -0.5765 249VAL HG23 3459 8.951 4.356 6.110 -1.8181 -1.3901 -0.5478 249VAL C 3460 8.606 4.494 5.826 -0.3492 0.4007 0.3496 249VAL O 3461 8.589 4.432 5.722 0.1325 0.0799 -0.3847 250GLY N 3462 8.500 4.549 5.887 0.4533 -0.2317 0.1691 250GLY HN 3463 8.515 4.621 5.954 -0.3705 1.1409 -1.0475 250GLY CA 3464 8.366 4.529 5.839 -0.0258 -0.3182 -0.3383 250GLY HA1 3465 8.294 4.569 5.909 -0.2888 -1.4839 0.0776 250GLY HA2 3466 8.341 4.426 5.820 -1.4252 0.1250 -1.0779 250GLY C 3467 8.331 4.589 5.708 0.5286 -0.9503 -0.4386 250GLY O 3468 8.245 4.537 5.647 0.1296 -0.1071 -0.0052 251ALA N 3469 8.388 4.703 5.665 0.3475 -0.8236 1.1170 251ALA HN 3470 8.439 4.759 5.730 1.9317 1.7657 -2.0715 251ALA CA 3471 8.359 4.750 5.525 0.3444 0.0766 -0.4096 251ALA HA 3472 8.252 4.757 5.511 -0.4368 -2.1074 3.1202 251ALA CB 3473 8.401 4.892 5.524 -0.0202 -0.2288 -0.6984 251ALA HB1 3474 8.376 4.959 5.439 -1.5795 0.6632 0.4128 251ALA HB2 3475 8.509 4.900 5.547 0.1566 -1.0082 -1.2449 251ALA HB3 3476 8.365 4.943 5.616 -0.8677 -3.4675 0.8934 251ALA C 3477 8.422 4.673 5.420 0.3897 -0.3781 0.7901 251ALA O 3478 8.355 4.656 5.315 0.0946 0.5909 -0.3445 252LEU N 3479 8.552 4.625 5.435 0.8014 -0.8339 -0.0468 252LEU HN 3480 8.596 4.650 5.521 0.4039 -1.3922 0.3249 252LEU CA 3481 8.621 4.527 5.356 -0.0843 -0.3576 0.2678 252LEU HA 3482 8.627 4.565 5.255 0.9203 -0.5442 0.2453 252LEU CB 3483 8.764 4.498 5.406 -0.5239 -0.5955 -0.3275 252LEU HB1 3484 8.753 4.501 5.517 1.4826 -0.3324 -0.1038 252LEU HB2 3485 8.824 4.587 5.380 -0.1209 -1.2070 -1.5831 252LEU CG 3486 8.828 4.360 5.370 0.0543 -0.3551 0.1953 252LEU HG 3487 8.753 4.281 5.395 -2.3380 0.8691 -2.5487 252LEU CD1 3488 8.867 4.333 5.221 0.1503 0.5375 0.0621 252LEU HD11 3489 8.945 4.407 5.190 1.7621 -0.7242 0.9340 252LEU HD12 3490 8.779 4.324 5.153 -1.0579 -0.6340 1.7190 252LEU HD13 3491 8.921 4.236 5.217 1.0386 1.0336 -0.4386 252LEU CD2 3492 8.960 4.342 5.449 0.4413 -0.0596 0.5729 252LEU HD21 3493 9.039 4.408 5.408 0.8085 -0.5064 0.5520 252LEU HD22 3494 8.990 4.236 5.438 -1.7635 -0.8272 1.5964 252LEU HD23 3495 8.942 4.345 5.559 0.1811 -2.9005 0.6831 252LEU C 3496 8.540 4.403 5.346 -0.2218 -0.1080 0.4925 252LEU O 3497 8.529 4.343 5.241 -0.2843 -0.2966 0.1324 253ALA N 3498 8.480 4.348 5.455 0.4796 -0.0227 -0.6594 253ALA HN 3499 8.501 4.393 5.541 -1.9302 -0.4215 0.1893 253ALA CA 3500 8.396 4.236 5.458 0.6295 -0.5629 -0.7425 253ALA HA 3501 8.447 4.151 5.416 0.8145 -0.6176 -0.4137 253ALA CB 3502 8.363 4.201 5.608 0.2134 0.0015 -0.0686 253ALA HB1 3503 8.458 4.186 5.664 0.0349 0.8448 0.4871 253ALA HB2 3504 8.294 4.115 5.619 0.1522 0.1224 0.5881 253ALA HB3 3505 8.313 4.282 5.666 3.0721 3.0790 -1.5689 253ALA C 3506 8.262 4.243 5.385 0.2030 0.0477 0.1210 253ALA O 3507 8.225 4.152 5.314 0.1164 -0.1993 -0.4272 254ALA N 3508 8.185 4.353 5.405 0.1335 -0.0246 -0.0942 254ALA HN 3509 8.210 4.423 5.473 0.4747 0.1602 -0.4055 254ALA CA 3510 8.074 4.388 5.327 -1.0282 0.7299 -0.0177 254ALA HA 3511 8.017 4.297 5.334 3.5762 -2.3898 1.9231 254ALA CB 3512 8.011 4.513 5.384 0.4249 0.0114 0.2879 254ALA HB1 3513 8.087 4.593 5.371 1.4296 -0.9529 0.0573 254ALA HB2 3514 7.977 4.505 5.489 2.3144 -0.6634 0.8848 254ALA HB3 3515 7.923 4.534 5.319 0.1624 -2.3200 -0.1850 254ALA C 3516 8.100 4.408 5.180 -0.6678 -0.3500 0.1591 254ALA O 3517 8.024 4.356 5.098 0.1569 -0.2508 0.6438 255ALA N 3518 8.205 4.482 5.141 -0.1592 -0.1467 0.6835 255ALA HN 3519 8.258 4.532 5.210 -0.8596 0.4375 0.8013 255ALA CA 3520 8.254 4.496 4.997 -0.1555 -0.4609 0.3524 255ALA HA 3521 8.167 4.518 4.937 0.0393 -2.3878 -0.7178 255ALA CB 3522 8.361 4.611 4.983 -0.3156 0.9290 0.2439 255ALA HB1 3523 8.395 4.628 4.879 0.1391 2.4924 0.6253 255ALA HB2 3524 8.450 4.568 5.033 0.4244 0.6232 -1.2726 255ALA HB3 3525 8.342 4.704 5.041 0.1080 0.9428 0.3608 255ALA C 3526 8.299 4.363 4.928 -0.3058 -0.1568 -0.8612 255ALA O 3527 8.261 4.329 4.816 0.7134 -0.1737 -0.2757 256ALA N 3528 8.372 4.277 5.001 -0.1447 -0.3420 0.0161 256ALA HN 3529 8.419 4.298 5.086 -0.8748 1.5119 -0.0074 256ALA CA 3530 8.404 4.147 4.958 0.6524 0.4036 -0.0376 256ALA HA 3531 8.453 4.150 4.862 -0.6350 -0.2194 -0.7443 256ALA CB 3532 8.494 4.078 5.065 -0.1809 0.3200 0.6832 256ALA HB1 3533 8.582 4.143 5.083 1.1504 -1.2306 -0.0468 256ALA HB2 3534 8.521 3.984 5.013 -0.6931 0.0768 0.8518 256ALA HB3 3535 8.438 4.054 5.157 2.1939 -0.8969 1.8955 256ALA C 3536 8.277 4.062 4.939 -0.1369 -0.3436 1.0250 256ALA O 3537 8.256 3.983 4.846 -0.1496 0.3655 0.8157 257TYR N 3538 8.181 4.065 5.039 -0.5776 0.2675 0.1443 257TYR HN 3539 8.190 4.120 5.122 0.1712 -0.6846 0.7094 257TYR CA 3540 8.047 4.013 5.029 0.1486 -0.3575 0.5879 257TYR HA 3541 8.052 3.909 5.002 -1.5862 -0.2222 -0.3915 257TYR CB 3542 7.978 4.032 5.170 0.2058 -0.5357 -0.4946 257TYR HB1 3543 7.979 4.138 5.205 -2.2435 -1.1987 1.9469 257TYR HB2 3544 8.032 3.964 5.240 -1.7887 -1.2748 0.3998 257TYR CG 3545 7.832 3.995 5.179 -0.1712 0.0218 0.7484 257TYR CD1 3546 7.789 3.864 5.149 1.0802 0.4196 -0.0658 257TYR HD1 3547 7.863 3.785 5.144 1.8421 1.1381 -0.2215 257TYR CE1 3548 7.654 3.836 5.153 -0.6493 -0.1267 -0.3191 257TYR HE1 3549 7.616 3.736 5.140 0.6599 -1.1652 2.9158 257TYR CZ 3550 7.557 3.939 5.180 0.8795 -0.3746 -0.1915 257TYR OH 3551 7.423 3.904 5.206 -0.3402 -0.0455 -0.4374 257TYR HH 3552 7.369 3.983 5.215 -0.2708 -0.0886 0.4979 257TYR CD2 3553 7.736 4.093 5.205 0.2405 -0.4141 -0.3776 257TYR HD2 3554 7.771 4.191 5.234 -1.3338 0.2672 -0.6910 257TYR CE2 3555 7.601 4.067 5.218 0.5142 0.2381 0.3028 257TYR HE2 3556 7.529 4.146 5.231 0.5289 0.3932 -0.4807 257TYR C 3557 7.963 4.066 4.910 -0.2383 0.7419 -0.2904 257TYR O 3558 7.902 3.988 4.838 -0.9645 0.1064 -0.1044 258HSD N 3559 7.951 4.199 4.875 0.1745 -0.2307 0.5900 258HSD HN 3560 7.993 4.267 4.935 0.4267 -1.3441 1.7067 258HSD CA 3561 7.886 4.242 4.753 0.8572 -0.0923 -0.2082 258HSD HA 3562 7.790 4.193 4.750 -0.1010 1.6441 0.7796 258HSD CB 3563 7.859 4.395 4.778 0.2362 -0.3822 0.2397 258HSD HB1 3564 7.949 4.461 4.775 1.0856 -1.5444 -0.9457 258HSD HB2 3565 7.825 4.416 4.882 -0.0147 2.8112 -0.3696 258HSD ND1 3566 7.744 4.487 4.558 -0.5525 -0.0567 -0.0830 258HSD HD1 3567 7.829 4.487 4.505 -0.8339 -0.2452 -0.5482 258HSD CG 3568 7.740 4.435 4.686 -0.3745 -0.2349 0.9269 258HSD CE1 3569 7.622 4.535 4.525 -0.6072 -0.3465 -0.0285 258HSD HE1 3570 7.619 4.598 4.436 -1.0245 0.9505 0.8720 258HSD NE2 3571 7.537 4.512 4.620 0.2458 1.0805 0.2104 258HSD CD2 3572 7.609 4.459 4.726 -0.6754 0.4931 -0.3533 258HSD HD2 3573 7.559 4.423 4.815 -1.1030 -1.1361 -1.2227 258HSD C 3574 7.958 4.205 4.630 -0.7243 -0.5849 -0.2237 258HSD O 3575 7.902 4.146 4.535 -0.3992 -0.5726 -0.2076 259GLN N 3576 8.089 4.225 4.618 -0.2931 -0.1927 -0.0089 259GLN HN 3577 8.140 4.270 4.691 0.3616 0.3339 -0.7656 259GLN CA 3578 8.175 4.206 4.500 -0.2009 -0.2583 -0.1049 259GLN HA 3579 8.132 4.255 4.414 -0.2693 2.2761 1.2685 259GLN CB 3580 8.319 4.255 4.534 0.4964 0.7008 -0.4726 259GLN HB1 3581 8.362 4.191 4.615 0.7421 -0.1311 -1.2533 259GLN HB2 3582 8.301 4.354 4.582 -1.1262 0.1219 0.1866 259GLN CG 3583 8.430 4.265 4.424 0.4338 -0.5363 0.5249 259GLN HG1 3584 8.460 4.161 4.399 1.6193 -0.7967 2.8053 259GLN HG2 3585 8.511 4.326 4.468 0.6985 -0.2144 -0.3723 259GLN CD 3586 8.393 4.337 4.294 -0.1107 -1.1689 -0.4423 259GLN OE1 3587 8.308 4.429 4.295 -0.0307 -0.2404 0.7989 259GLN NE2 3588 8.451 4.308 4.176 -0.4816 0.2187 0.1598 259GLN HE21 3589 8.426 4.357 4.093 1.7438 -0.4851 -0.9968 259GLN HE22 3590 8.532 4.250 4.173 -0.4361 0.1862 1.4925 259GLN C 3591 8.188 4.057 4.457 -0.5636 -0.2292 -1.1531 259GLN O 3592 8.187 4.026 4.340 -0.0627 0.1133 0.4541 260TYR N 3593 8.209 3.965 4.553 -0.1410 -0.4323 0.1208 260TYR HN 3594 8.212 4.001 4.646 0.5923 1.9045 -0.7155 260TYR CA 3595 8.236 3.824 4.521 0.1991 0.9100 0.5250 260TYR HA 3596 8.250 3.818 4.414 -1.1085 -0.1883 0.3933 260TYR CB 3597 8.347 3.763 4.607 -0.3479 -0.4778 0.3248 260TYR HB1 3598 8.363 3.654 4.597 -0.0572 -0.3941 -0.1510 260TYR HB2 3599 8.336 3.794 4.713 -0.1867 -1.0886 0.5180 260TYR CG 3600 8.482 3.821 4.555 0.1170 -0.5301 -0.7931 260TYR CD1 3601 8.524 3.788 4.427 0.0915 -0.3602 0.0936 260TYR HD1 3602 8.468 3.721 4.363 -1.6412 -2.0730 3.1474 260TYR CE1 3603 8.648 3.830 4.384 0.6113 -0.1214 0.2399 260TYR HE1 3604 8.675 3.808 4.282 -1.3377 0.7127 -0.5011 260TYR CZ 3605 8.730 3.912 4.456 -0.3417 -0.0920 -0.7047 260TYR OH 3606 8.846 3.962 4.394 0.0304 0.5033 -0.0515 260TYR HH 3607 8.857 3.921 4.308 3.0573 0.2125 0.3640 260TYR CD2 3608 8.557 3.916 4.628 0.8363 0.0904 0.4527 260TYR HD2 3609 8.519 3.940 4.726 0.0876 -2.6624 0.9246 260TYR CE2 3610 8.682 3.962 4.583 -0.1372 -0.1385 -0.4312 260TYR HE2 3611 8.741 4.036 4.633 0.6024 -0.8953 -0.1685 260TYR C 3612 8.113 3.747 4.550 -0.2243 0.7698 0.8908 260TYR O 3613 8.071 3.659 4.476 0.0402 -0.0579 0.0939 261ILE N 3614 8.043 3.772 4.669 0.2016 -0.0948 -0.0488 261ILE HN 3615 8.080 3.837 4.734 0.6494 0.3172 -0.7047 261ILE CA 3616 7.944 3.677 4.710 -0.0842 0.1797 -0.3016 261ILE HA 3617 7.962 3.580 4.665 -2.3251 -0.3960 -0.0873 261ILE CB 3618 7.947 3.642 4.859 0.2356 0.6457 0.1035 261ILE HB 3619 7.920 3.739 4.909 0.1407 1.4131 -1.3857 261ILE CG2 3620 7.839 3.533 4.888 0.2619 0.7595 -1.4181 261ILE HG21 3621 7.847 3.489 4.989 -2.2413 1.7678 -0.6890 261ILE HG22 3622 7.833 3.447 4.817 1.6881 -1.4223 0.9378 261ILE HG23 3623 7.743 3.588 4.900 0.1038 0.1505 0.3053 261ILE CG1 3624 8.083 3.601 4.906 -0.3846 -0.0106 -0.0711 261ILE HG11 3625 8.159 3.674 4.870 -1.8398 0.2737 -2.8564 261ILE HG12 3626 8.110 3.499 4.871 0.0931 -0.3226 1.1585 261ILE CD 3627 8.099 3.593 5.061 0.7385 -0.5412 -0.3973 261ILE HD1 3628 8.003 3.550 5.096 -0.1374 2.0419 0.6255 261ILE HD2 3629 8.111 3.698 5.098 -0.5989 -0.5549 0.1115 261ILE HD3 3630 8.190 3.534 5.085 1.6555 0.5478 -1.1045 261ILE C 3631 7.809 3.708 4.648 0.6372 0.1005 0.0399 261ILE O 3632 7.763 3.624 4.566 0.2275 0.0361 0.3547 262LEU N 3633 7.757 3.833 4.661 0.0600 0.3293 -0.5090 262LEU HN 3634 7.796 3.901 4.723 0.0178 0.5472 -0.7196 262LEU CA 3635 7.644 3.866 4.580 0.4604 -0.8110 0.0274 262LEU HA 3636 7.567 3.790 4.582 -1.3927 0.9249 -0.7656 262LEU CB 3637 7.583 3.990 4.640 -0.7551 -0.0471 -0.0271 262LEU HB1 3638 7.486 4.023 4.599 -0.9641 -0.4520 0.1333 262LEU HB2 3639 7.651 4.077 4.634 0.0547 -0.6295 0.4011 262LEU CG 3640 7.539 3.964 4.792 0.5624 -0.2643 0.5142 262LEU HG 3641 7.623 3.914 4.846 0.9705 0.6350 0.7237 262LEU CD1 3642 7.504 4.092 4.863 -0.0581 0.0825 -0.4231 262LEU HD11 3643 7.578 4.173 4.845 0.0879 -0.0682 -0.5072 262LEU HD12 3644 7.491 4.079 4.972 1.7020 1.9305 0.0790 262LEU HD13 3645 7.407 4.129 4.821 0.2550 0.1238 -1.1327 262LEU CD2 3646 7.421 3.868 4.801 0.3923 -0.1194 0.8205 262LEU HD21 3647 7.386 3.858 4.906 2.4769 -1.3880 1.4651 262LEU HD22 3648 7.446 3.768 4.761 2.0205 1.4297 -2.3160 262LEU HD23 3649 7.339 3.908 4.738 -0.7993 -2.2668 0.8986 262LEU C 3650 7.656 3.879 4.422 -0.0233 -0.7013 -0.7478 262LEU O 3651 7.565 3.838 4.350 -0.2650 0.7040 0.3374 263ARG N 3652 7.767 3.932 4.373 0.3708 -0.3376 -0.7864 263ARG HN 3653 7.849 3.950 4.427 0.0076 -1.7305 0.2804 263ARG CA 3654 7.781 3.975 4.231 0.3556 -0.1726 0.0545 263ARG HA 3655 7.876 4.025 4.232 0.3899 -0.1885 2.3333 263ARG CB 3656 7.776 3.856 4.141 -0.0735 -0.4253 -0.1505 263ARG HB1 3657 7.777 3.883 4.034 1.3001 -0.4990 -0.1806 263ARG HB2 3658 7.687 3.793 4.159 -0.7704 1.1480 2.5553 263ARG CG 3659 7.911 3.774 4.165 0.4273 -0.0563 -0.1003 263ARG HG1 3660 7.891 3.676 4.117 -1.4932 -0.5380 1.5507 263ARG HG2 3661 7.926 3.756 4.273 -0.1019 2.0951 0.3847 263ARG CD 3662 8.036 3.846 4.104 -0.2738 0.0645 -0.1440 263ARG HD1 3663 8.056 3.941 4.158 1.1521 0.4052 -1.2065 263ARG HD2 3664 8.021 3.863 3.995 1.6366 1.2529 -0.2685 263ARG NE 3665 8.159 3.763 4.125 -0.2762 0.7558 0.2231 263ARG HE 3666 8.149 3.664 4.137 1.3974 0.4390 -0.6452 263ARG CZ 3667 8.284 3.812 4.117 0.1732 0.4574 0.0402 263ARG NH1 3668 8.302 3.941 4.097 -0.1110 -0.5770 -0.0148 263ARG HH11 3669 8.222 4.001 4.097 0.9197 0.9442 2.2122 263ARG HH12 3670 8.393 3.983 4.102 -0.8302 0.8927 2.6851 263ARG NH2 3671 8.382 3.730 4.110 -0.5898 -0.0662 -0.1264 263ARG HH21 3672 8.359 3.635 4.132 -1.7510 0.6625 2.2216 263ARG HH22 3673 8.473 3.772 4.109 -1.2352 1.3955 -0.2860 263ARG C 3674 7.677 4.077 4.182 -0.0937 -0.2047 -0.7090 263ARG O 3675 7.621 4.072 4.072 -0.0347 -0.0818 0.6291 264ALA N 3676 7.641 4.173 4.268 -0.3300 0.2755 0.4742 264ALA HN 3677 7.698 4.174 4.350 1.4525 -0.8611 -0.6788 264ALA CA 3678 7.534 4.260 4.258 0.3167 -0.0605 0.1938 264ALA HA 3679 7.478 4.231 4.170 0.0484 0.2661 0.2557 264ALA CB 3680 7.451 4.253 4.386 0.5313 0.3751 -0.0809 264ALA HB1 3681 7.419 4.148 4.403 1.0767 -0.0940 -1.6798 264ALA HB2 3682 7.366 4.324 4.393 1.4848 1.4060 1.6709 264ALA HB3 3683 7.518 4.271 4.472 0.2663 -0.0679 0.2225 264ALA C 3684 7.578 4.413 4.235 0.4994 0.3737 0.1806 264ALA O 3685 7.500 4.505 4.242 -0.5357 0.2148 -0.2929 265GLY N 3686 7.701 4.439 4.201 0.4598 -0.2400 0.0634 265GLY HN 3687 7.751 4.354 4.185 -1.4037 -1.1626 -1.2597 265GLY CA 3688 7.760 4.574 4.168 -0.0805 0.9244 0.5538 265GLY HA1 3689 7.858 4.551 4.130 -1.0749 -1.9182 -0.6156 265GLY HA2 3690 7.767 4.636 4.256 0.4007 1.4282 0.1677 265GLY C 3691 7.704 4.655 4.055 -0.1061 -0.3333 -0.2636 265GLY O 3692 7.705 4.777 4.051 0.0894 -0.1330 -0.0331 266ALA N 3693 7.648 4.591 3.952 -0.8483 -0.0747 -0.6949 266ALA HN 3694 7.651 4.492 3.953 1.2659 -0.2824 4.8082 266ALA CA 3695 7.572 4.655 3.844 0.2355 0.0349 -0.4750 266ALA HA 3696 7.589 4.761 3.856 0.5509 -0.2672 2.5551 266ALA CB 3697 7.622 4.634 3.706 -0.1008 -0.2873 0.5284 266ALA HB1 3698 7.549 4.668 3.630 1.1782 2.1812 0.3130 266ALA HB2 3699 7.631 4.524 3.690 0.0420 -0.6797 2.8159 266ALA HB3 3700 7.726 4.671 3.692 0.3973 -1.9537 -0.4420 266ALA C 3701 7.414 4.634 3.860 -0.9570 -0.1662 -0.2790 266ALA O 3702 7.341 4.688 3.777 0.0559 -0.5027 0.5264 267ILE N 3703 7.374 4.567 3.970 0.3912 -0.1204 -0.1119 267ILE HN 3704 7.434 4.538 4.044 -1.5988 1.1902 2.1250 267ILE CA 3705 7.226 4.560 3.997 0.4611 -0.7343 0.3137 267ILE HA 3706 7.177 4.546 3.901 0.1544 -0.4729 0.4312 267ILE CB 3707 7.187 4.440 4.082 -0.0768 0.0997 0.6304 267ILE HB 3708 7.231 4.453 4.183 -1.7957 -0.4360 1.4742 267ILE CG2 3709 7.032 4.423 4.096 0.0461 -0.1878 0.2932 267ILE HG21 3710 7.014 4.319 4.130 1.3048 -0.1896 1.0257 267ILE HG22 3711 6.988 4.445 3.997 1.1380 4.1494 0.5702 267ILE HG23 3712 6.990 4.508 4.155 0.9778 0.3628 0.1748 267ILE CG1 3713 7.266 4.316 4.029 0.6082 -0.0788 -0.3909 267ILE HG11 3714 7.232 4.235 4.096 1.2084 0.6537 0.8248 267ILE HG12 3715 7.376 4.321 4.044 0.8125 -1.7224 -1.0369 267ILE CD 3716 7.247 4.268 3.880 0.8909 0.0696 -0.6144 267ILE HD1 3717 7.298 4.341 3.814 0.2901 -0.3316 -1.5538 267ILE HD2 3718 7.140 4.276 3.849 0.6577 3.4885 0.6274 267ILE HD3 3719 7.287 4.166 3.860 1.9712 0.1548 0.9317 267ILE C 3720 7.169 4.686 4.065 -0.2254 0.5502 -0.3459 267ILE O 3721 7.229 4.743 4.152 -0.5535 0.4986 0.0481 268LYS N 3722 7.052 4.729 4.016 -0.3937 0.5603 -0.0298 268LYS HN 3723 7.011 4.676 3.943 -2.3024 1.0046 0.6532 268LYS CA 3724 6.978 4.830 4.072 -0.2449 -0.1256 0.3909 268LYS HA 3725 7.041 4.894 4.132 -2.0595 -0.2170 2.5280 268LYS CB 3726 6.919 4.918 3.956 0.4066 0.5440 0.0966 268LYS HB1 3727 6.853 4.851 3.897 1.5140 0.4231 -1.0405 268LYS HB2 3728 6.999 4.962 3.894 -2.0554 1.3139 -2.7455 268LYS CG 3729 6.832 5.036 3.995 -0.0832 -0.4350 -0.1034 268LYS HG1 3730 6.748 5.008 4.062 1.5422 0.9866 2.6798 268LYS HG2 3731 6.777 5.062 3.902 0.9088 1.4685 -0.2171 268LYS CD 3732 6.904 5.155 4.059 0.6164 0.1193 0.5659 268LYS HD1 3733 6.986 5.197 3.997 -1.0294 2.1330 -0.3747 268LYS HD2 3734 6.940 5.125 4.160 -1.1348 -1.2779 0.8215 268LYS CE 3735 6.808 5.273 4.097 -0.1172 -0.1347 -0.0137 268LYS HE1 3736 6.729 5.237 4.166 -0.4059 0.8003 0.1513 268LYS HE2 3737 6.759 5.318 4.007 2.5713 1.6788 -0.6668 268LYS NZ 3738 6.889 5.381 4.159 0.6566 0.3048 0.0067 268LYS HZ1 3739 6.950 5.412 4.081 -0.5435 -0.8576 -1.4619 268LYS HZ2 3740 6.945 5.346 4.239 1.0718 -2.1542 -1.2759 268LYS HZ3 3741 6.828 5.456 4.199 -0.3103 -0.7428 0.5661 268LYS C 3742 6.876 4.786 4.177 0.2037 -0.2621 -0.6581 268LYS O 3743 6.790 4.700 4.155 0.2811 0.4012 -0.0138 269ALA N 3744 6.877 4.858 4.293 0.1675 0.3197 0.0248 269ALA HN 3745 6.948 4.923 4.318 0.5318 -0.8238 2.1668 269ALA CA 3746 6.770 4.839 4.398 -0.1763 0.1331 0.3236 269ALA HA 3747 6.726 4.741 4.387 1.4336 -0.6193 0.4084 269ALA CB 3748 6.843 4.851 4.528 0.5475 0.3342 0.1288 269ALA HB1 3749 6.777 4.840 4.617 2.9232 3.5682 2.5670 269ALA HB2 3750 6.892 4.951 4.537 -0.8662 0.8849 2.5852 269ALA HB3 3751 6.922 4.773 4.524 -0.1341 -0.2961 -2.0380 269ALA C 3752 6.656 4.943 4.375 -0.1599 -0.0187 0.1694 269ALA O 3753 6.686 5.052 4.319 0.4107 0.1312 0.3391 270LEU N 3754 6.536 4.912 4.415 -0.0170 -0.2144 -0.3326 270LEU HN 3755 6.513 4.818 4.437 2.5573 -1.6708 -3.0036 270LEU CA 3756 6.417 4.995 4.384 0.6513 -0.6531 0.0687 270LEU HA 3757 6.443 5.088 4.336 0.2710 -1.0860 -1.0245 270LEU CB 3758 6.338 4.911 4.285 -0.0934 0.4595 0.3958 270LEU HB1 3759 6.249 4.968 4.250 0.2419 0.9230 0.2905 270LEU HB2 3760 6.299 4.817 4.329 -2.4752 0.5641 -1.3041 270LEU CG 3761 6.408 4.873 4.152 0.0063 0.2206 -0.3066 270LEU HG 3762 6.507 4.833 4.179 0.1137 0.4260 -0.3915 270LEU CD1 3763 6.324 4.776 4.071 0.1026 -0.1916 0.0143 270LEU HD11 3764 6.218 4.808 4.077 -0.3574 -0.9352 -2.8539 270LEU HD12 3765 6.330 4.675 4.118 -1.0358 -0.0422 0.5192 270LEU HD13 3766 6.357 4.771 3.965 0.8388 -0.4011 0.2475 270LEU CD2 3767 6.440 4.997 4.063 -0.1453 -0.1402 -0.5603 270LEU HD21 3768 6.503 4.958 3.980 0.5168 0.4806 -0.3660 270LEU HD22 3769 6.503 5.074 4.113 -3.2264 2.0144 0.2527 270LEU HD23 3770 6.354 5.042 4.010 -1.0666 -0.3134 0.7373 270LEU C 3771 6.344 5.018 4.510 0.4539 -0.6540 0.2088 270LEU O 3772 6.289 4.926 4.568 0.0021 -0.3224 -0.3886 271GLY N 3773 6.325 5.138 4.556 -0.0589 -0.1676 0.2395 271GLY HN 3774 6.371 5.208 4.502 -1.1768 -0.5839 -1.3204 271GLY CA 3775 6.231 5.178 4.666 -0.0507 0.4795 0.8523 271GLY HA1 3776 6.256 5.282 4.681 0.8394 0.6387 -1.2954 271GLY HA2 3777 6.253 5.107 4.744 -0.5629 -0.0353 0.5275 271GLY C 3778 6.088 5.170 4.629 0.2148 0.2845 0.2853 271GLY O 3779 6.050 5.083 4.557 -0.0661 0.4544 0.0360 272SER N 3780 6.001 5.256 4.694 -0.4070 0.6171 0.2621 272SER HN 3781 6.031 5.323 4.761 -0.9502 0.5581 0.5732 272SER CA 3782 5.862 5.247 4.673 -0.0358 0.1648 0.4724 272SER HA 3783 5.835 5.153 4.626 0.5871 -0.1977 0.8296 272SER CB 3784 5.780 5.262 4.804 0.2017 -0.4121 0.3159 272SER HB1 3785 5.671 5.239 4.801 -0.0138 0.6304 -0.3634 272SER HB2 3786 5.797 5.366 4.839 -0.2653 0.0464 -0.7894 272SER OG 3787 5.838 5.176 4.901 -0.2677 -0.2502 0.1348 272SER HG1 3788 5.921 5.223 4.913 -0.6221 0.9062 -1.5203 272SER C 3789 5.803 5.359 4.581 0.3636 -0.2422 0.0870 272SER OT1 3790 5.871 5.455 4.531 -0.5957 -0.3099 0.0302 272SER OT2 3791 5.682 5.349 4.553 0.2560 -0.1407 -0.1617 22ALA N 3792 2.417 6.583 3.968 0.5991 -0.0384 0.2246 22ALA HT1 3793 2.482 6.664 3.967 0.9689 -0.3368 -0.0802 22ALA HT2 3794 2.372 6.577 4.062 -0.6283 0.2302 -0.3219 22ALA HT3 3795 2.334 6.598 3.908 -0.8578 -1.1387 1.8658 22ALA CA 3796 2.496 6.457 3.955 -0.0553 0.6817 0.3556 22ALA HA 3797 2.545 6.469 3.859 0.4981 0.2522 0.5775 22ALA CB 3798 2.617 6.453 4.054 0.1158 0.0078 0.0350 22ALA HB1 3799 2.579 6.440 4.158 -1.7288 0.9183 -0.4858 22ALA HB2 3800 2.682 6.542 4.045 0.7391 -0.3493 0.8907 22ALA HB3 3801 2.692 6.374 4.032 -0.0618 0.1437 -1.1257 22ALA C 3802 2.410 6.333 3.954 -0.2418 1.0201 0.6918 22ALA O 3803 2.304 6.335 4.022 0.1442 0.1464 0.2581 23PRO N 3804 2.433 6.225 3.875 0.3690 0.1272 -0.1409 23PRO CD 3805 2.546 6.208 3.776 0.5239 0.0700 0.1331 23PRO HD1 3806 2.638 6.174 3.827 0.8586 -2.3268 -1.8659 23PRO HD2 3807 2.577 6.307 3.735 -1.1129 1.0350 1.1273 23PRO CA 3808 2.359 6.099 3.883 0.4429 0.2744 0.5014 23PRO HA 3809 2.258 6.126 3.857 1.0554 1.2390 -1.0318 23PRO CB 3810 2.429 6.006 3.786 0.1239 -0.0413 0.4503 23PRO HB1 3811 2.359 5.938 3.735 -1.7362 0.8434 1.7279 23PRO HB2 3812 2.509 5.941 3.827 -1.2860 -3.3174 -1.5814 23PRO CG 3813 2.492 6.099 3.683 -0.2185 -0.4639 -0.2072 23PRO HG1 3814 2.575 6.041 3.636 0.5815 -1.4174 2.2196 23PRO HG2 3815 2.416 6.149 3.620 -1.0462 2.0290 2.5251 23PRO C 3816 2.347 6.045 4.022 -0.3678 -0.1036 0.1901 23PRO O 3817 2.438 6.058 4.103 0.1905 0.3151 -0.0561 24LEU N 3818 2.234 5.979 4.059 -0.1596 0.8021 -0.2057 24LEU HN 3819 2.168 5.951 3.990 0.9081 1.3758 -1.4992 24LEU CA 3820 2.212 5.918 4.194 1.0740 0.0355 0.9400 24LEU HA 3821 2.227 5.998 4.264 0.7056 0.7930 0.1674 24LEU CB 3822 2.065 5.856 4.194 -0.6648 -0.0873 -0.2464 24LEU HB1 3823 2.050 5.791 4.104 -1.5488 0.5980 -0.6106 24LEU HB2 3824 1.996 5.937 4.163 -0.2896 0.4860 0.4186 24LEU CG 3825 2.014 5.802 4.330 -0.6726 0.3932 0.9824 24LEU HG 3826 2.070 5.710 4.360 0.3875 0.2984 -1.1082 24LEU CD1 3827 2.034 5.900 4.444 0.7146 0.6119 -0.3575 24LEU HD11 3828 2.139 5.922 4.474 0.8677 0.7392 -0.9828 24LEU HD12 3829 1.967 5.886 4.532 0.3599 -0.0277 -0.7278 24LEU HD13 3830 1.992 5.992 4.398 -1.1047 -0.0390 -0.0704 24LEU CD2 3831 1.862 5.768 4.330 -0.2510 -0.2521 -0.5751 24LEU HD21 3832 1.828 5.719 4.424 -1.6241 0.5083 -0.6480 24LEU HD22 3833 1.839 5.712 4.237 0.9253 -0.5062 -0.7200 24LEU HD23 3834 1.799 5.859 4.319 0.5712 0.3507 -0.3286 24LEU C 3835 2.313 5.803 4.216 0.0542 -0.1097 0.1903 24LEU O 3836 2.353 5.778 4.331 -0.1231 -0.2264 -0.2048 25PHE N 3837 2.351 5.734 4.110 0.5872 -0.1535 0.6205 25PHE HN 3838 2.327 5.762 4.017 0.6320 1.7777 1.1524 25PHE CA 3839 2.448 5.623 4.100 -0.3723 0.2026 -0.1542 25PHE HA 3840 2.531 5.639 4.168 -0.7516 -0.5473 0.5011 25PHE CB 3841 2.389 5.490 4.114 0.6180 0.8787 -0.5100 25PHE HB1 3842 2.359 5.476 4.220 0.8459 -1.7887 -0.7403 25PHE HB2 3843 2.452 5.403 4.088 0.0771 0.0629 0.7866 25PHE CG 3844 2.252 5.474 4.043 0.5585 0.1693 0.4557 25PHE CD1 3845 2.246 5.433 3.911 -0.7706 -0.0826 -0.1061 25PHE HD1 3846 2.342 5.426 3.862 1.0277 0.4027 3.0471 25PHE CE1 3847 2.127 5.405 3.837 0.3736 -0.3890 -0.0342 25PHE HE1 3848 2.126 5.367 3.736 -1.4475 0.0332 -0.2141 25PHE CZ 3849 2.001 5.429 3.900 -0.2759 0.9431 0.3838 25PHE HZ 3850 1.908 5.423 3.846 -0.9430 1.0661 1.4768 25PHE CD2 3851 2.124 5.498 4.102 0.2683 0.2135 -0.5162 25PHE HD2 3852 2.108 5.531 4.204 -1.2661 0.3423 -0.7679 25PHE CE2 3853 2.004 5.484 4.026 0.2548 0.0645 0.3230 25PHE HE2 3854 1.911 5.503 4.078 -0.1080 -0.9329 0.0647 25PHE C 3855 2.489 5.648 3.955 0.4815 0.4167 -0.0579 25PHE O 3856 2.419 5.722 3.884 -0.2589 -0.1039 -0.3440 26ASP N 3857 2.600 5.595 3.913 -0.0308 -0.8018 0.0915 26ASP HN 3858 2.659 5.538 3.969 -0.4907 -0.1640 1.2610 26ASP CA 3859 2.654 5.634 3.786 -0.6832 0.7026 -0.4883 26ASP HA 3860 2.576 5.660 3.716 1.4062 0.8351 -2.9062 26ASP CB 3861 2.753 5.767 3.794 0.5834 -0.2680 0.1296 26ASP HB1 3862 2.832 5.759 3.871 1.0122 0.1890 -0.2563 26ASP HB2 3863 2.689 5.848 3.835 -0.2535 -1.2463 0.8202 26ASP CG 3864 2.807 5.811 3.660 0.3210 -0.1796 0.5614 26ASP OD1 3865 2.901 5.895 3.660 -0.0275 0.2019 -0.0423 26ASP OD2 3866 2.746 5.778 3.555 0.0358 -0.0293 0.2400 26ASP C 3867 2.724 5.499 3.732 0.3622 -0.3939 0.1247 26ASP O 3868 2.729 5.399 3.802 0.4087 0.0174 -0.0706 27VAL N 3869 2.780 5.496 3.610 0.4303 -0.2278 0.0986 27VAL HN 3870 2.769 5.585 3.568 -1.6555 0.2887 1.5637 27VAL CA 3871 2.841 5.388 3.526 0.2130 0.1532 -0.0815 27VAL HA 3872 2.756 5.339 3.481 0.4256 -0.2529 -0.0479 27VAL CB 3873 2.930 5.443 3.408 -0.5267 0.1443 0.3041 27VAL HB 3874 2.982 5.357 3.361 -3.2995 -0.6541 -1.5596 27VAL CG1 3875 2.832 5.496 3.303 -0.1283 0.1133 0.1371 27VAL HG11 3876 2.787 5.415 3.242 0.4776 0.9917 -1.5629 27VAL HG12 3877 2.853 5.570 3.223 0.3745 -1.2007 -0.9803 27VAL HG13 3878 2.743 5.542 3.352 -0.3495 1.0582 -1.0826 27VAL CG2 3879 3.034 5.548 3.456 0.5732 -0.2475 -0.5195 27VAL HG21 3880 3.000 5.622 3.532 0.5588 0.0986 -0.8566 27VAL HG22 3881 3.071 5.619 3.378 1.7545 -0.5075 -0.2156 27VAL HG23 3882 3.119 5.500 3.508 -1.8510 -1.8995 2.2295 27VAL C 3883 2.914 5.278 3.611 -0.0201 -0.2386 0.2073 27VAL O 3884 2.892 5.165 3.598 0.7729 0.0377 0.1370 28GLY N 3885 2.991 5.322 3.710 -0.7821 -0.0983 0.6724 28GLY HN 3886 2.994 5.419 3.731 2.1262 -0.0567 0.4685 28GLY CA 3887 3.077 5.240 3.800 0.1973 -0.3886 -0.4114 28GLY HA1 3888 3.141 5.310 3.851 -0.5352 -1.7072 2.4768 28GLY HA2 3889 3.128 5.164 3.742 -0.8543 -0.3379 -1.4398 28GLY C 3890 2.997 5.169 3.902 0.0601 0.8104 -0.2871 28GLY O 3891 3.054 5.086 3.977 0.2053 -0.0047 0.2724 29GLU N 3892 2.867 5.206 3.927 0.2450 0.4292 0.4973 29GLU HN 3893 2.817 5.273 3.873 0.0106 -2.4076 -3.2624 29GLU CA 3894 2.779 5.132 4.013 0.1635 0.0956 -0.4666 29GLU HA 3895 2.831 5.067 4.081 -0.4536 0.0528 -0.0227 29GLU CB 3896 2.686 5.221 4.096 0.3413 0.1409 0.3721 29GLU HB1 3897 2.609 5.160 4.147 1.2493 0.3961 2.1354 29GLU HB2 3898 2.636 5.304 4.041 -1.0053 1.1296 2.8602 29GLU CG 3899 2.764 5.306 4.208 -0.1957 -0.0685 0.1817 29GLU HG1 3900 2.825 5.240 4.274 0.1150 -0.4103 -0.4407 29GLU HG2 3901 2.682 5.347 4.271 0.1798 -1.5132 1.6573 29GLU CD 3902 2.846 5.429 4.158 0.2084 0.4895 0.3403 29GLU OE1 3903 2.784 5.525 4.112 -0.7251 -0.0061 -0.0334 29GLU OE2 3904 2.973 5.424 4.157 -0.0394 0.2492 0.3797 29GLU C 3905 2.683 5.043 3.941 0.3458 0.0309 0.2109 29GLU O 3906 2.614 4.962 3.999 0.1970 -0.1087 -0.1926 30LEU N 3907 2.680 5.053 3.807 -0.8993 -0.2444 0.0027 30LEU HN 3908 2.728 5.124 3.756 -0.4993 -0.6131 -0.1391 30LEU CA 3909 2.622 4.954 3.719 -0.2388 0.4970 0.5987 30LEU HA 3910 2.531 4.912 3.759 -0.4941 -0.8411 -1.2221 30LEU CB 3911 2.586 5.019 3.579 0.4314 0.1895 0.5645 30LEU HB1 3912 2.521 4.942 3.532 0.3671 0.3530 0.3880 30LEU HB2 3913 2.678 5.034 3.519 -0.8833 2.4228 -1.0524 30LEU CG 3914 2.509 5.152 3.585 0.1621 -0.2423 -0.0377 30LEU HG 3915 2.588 5.228 3.605 0.4115 -0.4753 -0.1262 30LEU CD1 3916 2.444 5.184 3.448 0.3702 -0.4830 0.5668 30LEU HD11 3917 2.349 5.131 3.422 0.2533 0.5762 -1.3866 30LEU HD12 3918 2.513 5.160 3.364 -0.1869 0.7771 -0.2763 30LEU HD13 3919 2.424 5.293 3.452 -1.8749 -0.8466 0.6965 30LEU CD2 3920 2.413 5.164 3.697 -0.2867 -0.2414 0.3311 30LEU HD21 3921 2.450 5.227 3.781 -1.1750 2.9203 -1.4855 30LEU HD22 3922 2.375 5.065 3.733 1.1787 0.3907 4.1276 30LEU HD23 3923 2.331 5.224 3.652 1.3900 1.0672 -1.1229 30LEU C 3924 2.723 4.833 3.692 0.0944 -0.0842 -0.2777 30LEU O 3925 2.682 4.722 3.674 0.4794 0.0414 -0.5109 31LYS N 3926 2.857 4.849 3.713 -0.1046 -0.0282 -0.4218 31LYS HN 3927 2.892 4.942 3.710 1.1951 -0.4608 0.5254 31LYS CA 3928 2.961 4.748 3.731 -0.4059 -0.2306 -0.5720 31LYS HA 3929 2.947 4.662 3.667 2.2005 -1.2079 0.0415 31LYS CB 3930 3.100 4.806 3.708 0.1436 -0.5568 -0.2798 31LYS HB1 3931 3.181 4.730 3.717 1.0131 0.5351 1.9589 31LYS HB2 3932 3.123 4.888 3.779 0.9797 -1.0510 0.0398 31LYS CG 3933 3.107 4.862 3.563 0.2799 0.3796 -0.8697 31LYS HG1 3934 3.212 4.890 3.541 0.6630 0.0499 0.4680 31LYS HG2 3935 3.048 4.956 3.556 0.1487 0.3953 0.3224 31LYS CD 3936 3.067 4.769 3.444 0.0227 0.4714 -0.1583 31LYS HD1 3937 2.976 4.709 3.458 -0.0482 0.6643 0.2220 31LYS HD2 3938 3.150 4.699 3.420 0.3209 -0.2741 2.6470 31LYS CE 3939 3.039 4.844 3.312 0.8059 -0.0595 -0.5746 31LYS HE1 3940 2.959 4.918 3.335 0.6976 0.0533 -1.3152 31LYS HE2 3941 3.008 4.779 3.228 1.7968 0.4762 -1.3803 31LYS NZ 3942 3.158 4.914 3.256 0.6130 0.0848 -0.2283 31LYS HZ1 3943 3.176 4.997 3.316 -0.8932 1.3580 -1.4514 31LYS HZ2 3944 3.146 4.939 3.156 2.8793 -0.5636 -0.7086 31LYS HZ3 3945 3.236 4.847 3.265 0.9539 0.5316 0.2141 31LYS C 3946 2.958 4.680 3.870 0.6578 -0.6326 -0.3195 31LYS O 3947 3.053 4.691 3.940 -0.2837 -0.1471 0.0238 32LEU N 3948 2.849 4.606 3.895 -0.3111 -0.0673 0.2130 32LEU HN 3949 2.779 4.603 3.824 1.1706 -0.0161 -1.3305 32LEU CA 3950 2.819 4.538 4.016 0.4322 -0.3772 0.4775 32LEU HA 3951 2.788 4.622 4.076 -3.0671 -0.5445 -0.8448 32LEU CB 3952 2.698 4.438 3.996 0.3390 0.2957 0.8845 32LEU HB1 3953 2.681 4.390 4.095 -1.0719 -0.5037 0.2929 32LEU HB2 3954 2.746 4.367 3.926 1.5339 -0.1864 2.1457 32LEU CG 3955 2.575 4.499 3.937 0.3209 0.5745 -0.4223 32LEU HG 3956 2.597 4.521 3.831 2.3976 -0.3670 -0.2363 32LEU CD1 3957 2.452 4.402 3.943 -0.1005 0.2347 0.3036 32LEU HD11 3958 2.360 4.454 3.910 0.3224 1.3573 0.8436 32LEU HD12 3959 2.441 4.361 4.045 0.9864 1.8971 1.1311 32LEU HD13 3960 2.478 4.323 3.869 1.7665 2.1834 -1.2771 32LEU CD2 3961 2.528 4.626 4.012 -0.0146 -0.0251 -0.6919 32LEU HD21 3962 2.440 4.672 3.961 -0.6306 -1.0486 -0.5882 32LEU HD22 3963 2.614 4.695 4.019 1.9900 -2.5119 0.9995 32LEU HD23 3964 2.488 4.601 4.112 2.6108 -1.4777 0.0969 32LEU C 3965 2.933 4.462 4.073 0.1339 0.8857 0.4064 32LEU O 3966 2.969 4.481 4.189 0.9630 0.7154 0.0708 33TRP N 3967 3.000 4.374 3.996 0.1285 0.0563 -0.3597 33TRP HN 3968 2.984 4.371 3.898 0.5102 0.0786 -0.4236 33TRP CA 3969 3.087 4.276 4.046 -0.7226 0.6782 -0.5006 33TRP HA 3970 3.042 4.220 4.127 1.7460 0.0022 0.4949 33TRP CB 3971 3.125 4.174 3.931 0.1138 -0.4754 -0.5839 33TRP HB1 3972 3.144 4.241 3.843 1.0723 -1.7452 -1.3765 33TRP HB2 3973 3.032 4.115 3.917 -0.5294 0.5082 -0.5422 33TRP CG 3974 3.240 4.088 3.945 0.4191 -0.0270 0.5122 33TRP CD1 3975 3.227 3.957 3.975 0.6036 0.0214 0.6471 33TRP HD1 3976 3.138 3.895 3.967 0.4091 0.4171 -0.4273 33TRP NE1 3977 3.344 3.898 3.983 -0.3486 -0.3068 0.7164 33TRP HE1 3978 3.352 3.808 3.945 -1.3266 -0.0343 -0.1935 33TRP CE2 3979 3.439 3.995 3.977 0.2194 -0.5958 -0.2133 33TRP CD2 3980 3.374 4.118 3.948 -0.2197 -0.0080 -0.3114 33TRP CE3 3981 3.450 4.227 3.921 0.4844 0.0451 -0.0962 33TRP HE3 3982 3.400 4.319 3.895 0.9822 0.8409 1.6065 33TRP CZ3 3983 3.592 4.218 3.927 0.1375 0.0151 -0.3177 33TRP HZ3 3984 3.651 4.302 3.895 -0.8769 0.8092 -0.1491 33TRP CZ2 3985 3.582 3.986 3.985 0.9065 0.2171 -0.4066 33TRP HZ2 3986 3.635 3.900 4.023 0.1175 0.2409 0.8102 33TRP CH2 3987 3.652 4.098 3.960 -0.0190 -0.1617 0.5998 33TRP HH2 3988 3.759 4.090 3.948 0.0032 0.1835 0.5442 33TRP C 3989 3.217 4.341 4.106 0.4482 -0.1192 0.8406 33TRP O 3990 3.269 4.296 4.207 -0.1279 0.2434 0.3881 34SER N 3991 3.263 4.451 4.038 0.8318 -0.0710 -0.5658 34SER HN 3992 3.224 4.472 3.949 1.8252 1.2007 -0.7363 34SER CA 3993 3.365 4.544 4.094 0.3659 -0.0375 -0.0253 34SER HA 3994 3.447 4.487 4.134 -0.0345 -0.0650 0.7763 34SER CB 3995 3.427 4.630 3.973 -0.1972 -0.1025 0.2086 34SER HB1 3996 3.473 4.726 4.005 -0.0230 0.0512 -0.4928 34SER HB2 3997 3.344 4.638 3.899 0.0542 -1.7832 -0.3017 34SER OG 3998 3.534 4.561 3.916 -0.5596 0.6714 0.0594 34SER HG1 3999 3.538 4.591 3.825 1.2839 1.0671 0.2266 34SER C 4000 3.310 4.632 4.209 -0.2259 0.2663 0.0418 34SER O 4001 3.375 4.651 4.317 -0.7931 0.5102 0.4967 35PHE N 4002 3.187 4.693 4.200 -0.4344 1.1771 0.5452 35PHE HN 4003 3.133 4.684 4.117 0.8827 -0.1538 -0.2171 35PHE CA 4004 3.128 4.778 4.301 0.1393 0.2589 0.5400 35PHE HA 4005 3.197 4.861 4.312 0.4870 0.0935 -0.3383 35PHE CB 4006 2.993 4.848 4.254 0.2370 -0.5757 0.5025 35PHE HB1 4007 2.927 4.761 4.233 0.2907 -0.3279 -0.7285 35PHE HB2 4008 3.003 4.896 4.155 0.3897 -0.9465 0.3340 35PHE CG 4009 2.921 4.940 4.345 -0.0650 0.6787 -1.0661 35PHE CD1 4010 2.987 5.014 4.439 0.6497 0.4145 -0.1176 35PHE HD1 4011 3.095 5.005 4.443 0.6029 -1.0445 -1.2901 35PHE CE1 4012 2.918 5.095 4.533 0.1523 -0.8327 0.1645 35PHE HE1 4013 2.966 5.143 4.617 -2.0014 1.3033 0.2657 35PHE CZ 4014 2.781 5.119 4.520 0.4122 0.3186 0.4082 35PHE HZ 4015 2.725 5.174 4.594 -0.0493 1.0316 -0.4583 35PHE CD2 4016 2.776 4.953 4.331 0.3831 0.4625 0.1151 35PHE HD2 4017 2.716 4.902 4.257 -2.5144 -0.7486 3.0561 35PHE CE2 4018 2.718 5.051 4.414 0.2247 0.5258 0.2264 35PHE HE2 4019 2.613 5.071 4.399 -0.0723 -1.3201 -0.3602 35PHE C 4020 3.117 4.707 4.435 -0.0519 -0.4341 -0.5491 35PHE O 4021 3.156 4.757 4.540 0.6275 -0.0013 -0.2644 36PHE N 4022 3.075 4.582 4.427 -0.0003 0.2764 0.1456 36PHE HN 4023 3.052 4.538 4.341 0.6905 0.6434 -0.2333 36PHE CA 4024 3.073 4.496 4.536 -0.1693 -0.3629 0.3432 36PHE HA 4025 3.013 4.542 4.613 -0.0607 1.7641 -0.7384 36PHE CB 4026 3.015 4.363 4.501 -0.2178 -0.6166 -0.4615 36PHE HB1 4027 3.044 4.285 4.574 0.0150 -0.1805 -0.0793 36PHE HB2 4028 3.051 4.326 4.402 0.1383 0.8732 -0.9250 36PHE CG 4029 2.865 4.365 4.501 0.6940 -0.3786 -0.1157 36PHE CD1 4030 2.793 4.330 4.385 -0.5890 0.5534 -0.2423 36PHE HD1 4031 2.843 4.304 4.293 -1.3475 1.4786 -0.9325 36PHE CE1 4032 2.656 4.318 4.383 0.4253 0.1319 -0.3582 36PHE HE1 4033 2.608 4.293 4.290 1.5671 0.8577 -1.1649 36PHE CZ 4034 2.587 4.352 4.498 -0.2929 -0.8601 -0.2968 36PHE HZ 4035 2.479 4.351 4.501 -0.3656 1.5258 0.1127 36PHE CD2 4036 2.788 4.409 4.613 -0.1878 0.5240 -0.0722 36PHE HD2 4037 2.852 4.436 4.695 0.4378 -1.9240 0.3232 36PHE CE2 4038 2.647 4.398 4.616 0.5248 0.4002 0.6260 36PHE HE2 4039 2.591 4.412 4.707 -0.3796 2.0570 -0.1498 36PHE C 4040 3.210 4.473 4.604 0.4459 0.0019 1.3027 36PHE O 4041 3.220 4.480 4.722 0.0073 -0.7680 0.3762 37ARG N 4042 3.313 4.441 4.522 0.1237 -0.4697 -0.3696 37ARG HN 4043 3.303 4.428 4.423 0.9243 -1.8176 -0.2995 37ARG CA 4044 3.452 4.422 4.570 0.2070 0.0221 -0.5442 37ARG HA 4045 3.454 4.352 4.652 2.6925 2.3785 1.6243 37ARG CB 4046 3.539 4.364 4.459 -0.0625 -0.3631 -0.6993 37ARG HB1 4047 3.641 4.357 4.502 -0.2396 0.5463 -0.0812 37ARG HB2 4048 3.527 4.436 4.375 -0.4111 0.9375 0.4204 37ARG CG 4049 3.489 4.227 4.413 -0.1279 -0.6899 0.2536 37ARG HG1 4050 3.378 4.231 4.410 -0.1169 -0.6877 -0.1542 37ARG HG2 4051 3.505 4.166 4.505 0.2429 0.7698 1.2054 37ARG CD 4052 3.552 4.150 4.288 0.4107 -0.6063 0.0818 37ARG HD1 4053 3.662 4.165 4.302 0.0183 -0.0806 3.2018 37ARG HD2 4054 3.510 4.192 4.194 0.1760 0.2517 0.5712 37ARG NE 4055 3.524 4.006 4.305 0.0589 0.5763 -0.4967 37ARG HE 4056 3.598 3.944 4.330 -1.6212 -1.1823 0.3219 37ARG CZ 4057 3.400 3.955 4.324 -0.5391 -0.5515 1.2011 37ARG NH1 4058 3.382 3.831 4.358 -0.2533 0.8322 -0.1458 37ARG HH11 4059 3.466 3.776 4.356 -0.3229 0.7135 -2.9228 37ARG HH12 4060 3.291 3.790 4.360 0.8420 -1.8168 1.4520 37ARG NH2 4061 3.295 4.035 4.306 -0.0732 0.2033 0.0263 37ARG HH21 4062 3.315 4.130 4.280 1.4040 -0.4832 -1.5685 37ARG HH22 4063 3.201 4.004 4.294 0.0801 -1.5488 2.7118 37ARG C 4064 3.508 4.546 4.631 -0.5036 -0.2622 -0.3029 37ARG O 4065 3.581 4.541 4.728 0.0085 -0.3291 0.1623 38ALA N 4066 3.472 4.665 4.591 0.1869 -0.3581 0.6057 38ALA HN 4067 3.410 4.684 4.515 1.7507 1.4829 -0.3225 38ALA CA 4068 3.517 4.793 4.647 -0.0281 -0.1312 -0.4268 38ALA HA 4069 3.624 4.801 4.655 -0.1917 1.1767 1.1284 38ALA CB 4070 3.476 4.912 4.552 0.0033 0.1496 -0.2767 38ALA HB1 4071 3.504 5.012 4.593 0.9603 -0.7357 1.3146 38ALA HB2 4072 3.366 4.904 4.537 0.1503 -1.3505 -0.7095 38ALA HB3 4073 3.521 4.911 4.451 1.2527 -0.5221 0.2655 38ALA C 4074 3.459 4.809 4.783 -0.2602 -0.3722 0.4533 38ALA O 4075 3.507 4.867 4.875 0.0854 -0.4294 0.1463 39LEU N 4076 3.337 4.756 4.800 0.7070 -0.9269 0.0511 39LEU HN 4077 3.290 4.706 4.728 -2.7262 1.2734 0.4996 39LEU CA 4078 3.267 4.750 4.931 0.0708 0.6033 -0.2406 39LEU HA 4079 3.268 4.848 4.978 -2.7544 1.4105 -1.6182 39LEU CB 4080 3.114 4.719 4.919 -0.0101 -0.7493 0.2416 39LEU HB1 4081 3.066 4.707 5.019 0.5388 0.3640 0.6607 39LEU HB2 4082 3.094 4.625 4.865 -1.6316 0.4584 -1.3699 39LEU CG 4083 3.032 4.819 4.843 -0.9124 0.5685 0.2887 39LEU HG 4084 3.097 4.872 4.769 -1.2825 -0.4369 -0.7927 39LEU CD1 4085 2.909 4.764 4.774 -0.0320 0.0124 0.9410 39LEU HD11 4086 2.930 4.695 4.690 -2.3056 -0.3292 0.5799 39LEU HD12 4087 2.835 4.846 4.765 -0.5304 -0.4570 0.6393 39LEU HD13 4088 2.850 4.694 4.837 -0.1845 -0.5586 0.1812 39LEU CD2 4089 2.987 4.924 4.938 -0.3264 0.1769 -0.4292 39LEU HD21 4090 2.928 5.002 4.886 -2.5501 -1.6584 -0.7678 39LEU HD22 4091 3.067 4.964 5.004 0.6947 -3.7103 0.9546 39LEU HD23 4092 2.912 4.891 5.013 0.7890 0.3806 0.8180 39LEU C 4093 3.337 4.653 5.029 -0.0767 -0.3932 0.2537 39LEU O 4094 3.360 4.680 5.143 0.0672 0.1737 -0.0311 40ILE N 4095 3.379 4.537 4.973 0.8808 0.6044 0.3491 40ILE HN 4096 3.370 4.523 4.875 -1.0490 -1.1203 0.6967 40ILE CA 4097 3.450 4.434 5.048 -0.2858 1.1518 0.0982 40ILE HA 4098 3.381 4.404 5.126 -1.0433 -1.4681 -1.4611 40ILE CB 4099 3.467 4.302 4.965 -0.6416 -0.3463 0.0478 40ILE HB 4100 3.526 4.317 4.873 -1.0016 -2.0921 -0.5075 40ILE CG2 4101 3.541 4.197 5.053 0.4520 0.6820 0.5057 40ILE HG21 4102 3.479 4.172 5.143 0.5990 0.3715 0.5208 40ILE HG22 4103 3.641 4.217 5.098 0.0519 2.9945 0.4942 40ILE HG23 4104 3.550 4.100 5.001 0.7264 1.1313 -0.3052 40ILE CG1 4105 3.328 4.246 4.934 -0.3278 0.0528 0.3644 40ILE HG11 4106 3.266 4.313 4.871 1.5084 0.8034 -0.7550 40ILE HG12 4107 3.286 4.212 5.030 2.1051 -1.7072 0.9175 40ILE CD 4108 3.338 4.115 4.848 0.2629 -0.2438 -0.2976 40ILE HD1 4109 3.238 4.080 4.814 0.6076 -0.8228 -0.7250 40ILE HD2 4110 3.376 4.037 4.918 -2.3850 -1.3864 -0.0076 40ILE HD3 4111 3.404 4.128 4.760 2.0638 -0.2600 0.9904 40ILE C 4112 3.587 4.477 5.095 -0.0178 -0.4118 0.5148 40ILE O 4113 3.620 4.467 5.213 -0.1422 -0.0164 -0.3680 41ALA N 4114 3.663 4.552 5.009 0.2215 0.2757 0.3499 41ALA HN 4115 3.636 4.560 4.913 0.8365 -1.8780 -0.0586 41ALA CA 4116 3.777 4.624 5.037 -1.1203 1.4904 0.7296 41ALA HA 4117 3.849 4.552 5.076 -0.0662 1.1559 -1.6494 41ALA CB 4118 3.825 4.691 4.908 -0.2156 0.7413 0.2164 41ALA HB1 4119 3.750 4.770 4.885 -1.6867 -0.4978 0.6246 41ALA HB2 4120 3.844 4.624 4.821 -1.1139 1.6826 -0.7365 41ALA HB3 4121 3.920 4.746 4.923 -0.5900 3.5393 -5.0242 41ALA C 4122 3.758 4.729 5.147 -0.1042 0.1397 -1.0123 41ALA O 4123 3.833 4.731 5.241 -0.2886 0.9108 -0.3402 42GLU N 4124 3.655 4.812 5.141 0.3195 -0.4961 0.8119 42GLU HN 4125 3.594 4.805 5.063 2.0829 -3.6818 -0.4702 42GLU CA 4126 3.637 4.918 5.239 -0.5859 -0.2983 0.7172 42GLU HA 4127 3.734 4.963 5.253 -0.9353 0.6808 0.0850 42GLU CB 4128 3.522 5.017 5.208 -0.6039 0.4912 -0.0310 42GLU HB1 4129 3.503 5.075 5.301 1.7125 0.2417 0.6869 42GLU HB2 4130 3.437 4.954 5.176 0.2239 -0.1725 -0.9613 42GLU CG 4131 3.558 5.120 5.096 -0.6976 -0.4158 -0.3824 42GLU HG1 4132 3.472 5.191 5.096 0.0390 0.8408 4.1710 42GLU HG2 4133 3.576 5.070 4.999 2.8325 -0.2633 0.0946 42GLU CD 4134 3.678 5.215 5.118 -0.1495 0.3447 -0.5472 42GLU OE1 4135 3.669 5.292 5.212 -0.2210 0.2596 0.2726 42GLU OE2 4136 3.775 5.209 5.041 0.0389 -0.2359 0.0974 42GLU C 4137 3.602 4.868 5.379 -0.2488 0.3044 0.5593 42GLU O 4138 3.644 4.908 5.486 0.6100 0.1220 -0.0679 43PHE N 4139 3.518 4.759 5.379 0.8628 -0.4878 -0.2823 43PHE HN 4140 3.479 4.718 5.296 0.8751 -1.4778 0.1831 43PHE CA 4141 3.474 4.693 5.503 1.0785 -0.4742 -0.4184 43PHE HA 4142 3.445 4.773 5.570 0.0853 -0.6640 -0.6203 43PHE CB 4143 3.354 4.602 5.473 0.2162 -0.0631 0.0016 43PHE HB1 4144 3.366 4.550 5.375 -0.4377 -0.7603 0.2874 43PHE HB2 4145 3.263 4.664 5.455 0.0195 0.3838 2.3204 43PHE CG 4146 3.318 4.501 5.578 -0.2739 0.7432 0.3530 43PHE CD1 4147 3.219 4.519 5.681 -0.4941 -0.3985 0.0311 43PHE HD1 4148 3.173 4.615 5.696 0.2509 0.0726 -0.6328 43PHE CE1 4149 3.191 4.408 5.755 0.5563 -0.1621 -0.5287 43PHE HE1 4150 3.113 4.427 5.826 1.1606 0.4581 -0.0176 43PHE CZ 4151 3.245 4.281 5.727 -0.8956 -0.1314 0.2613 43PHE HZ 4152 3.209 4.200 5.789 -1.5849 0.1219 0.1978 43PHE CD2 4153 3.358 4.368 5.538 0.8532 -0.3815 -0.7397 43PHE HD2 4154 3.408 4.362 5.443 -0.6885 1.5602 -1.7410 43PHE CE2 4155 3.329 4.257 5.614 0.1503 -0.4137 -0.3358 43PHE HE2 4156 3.375 4.160 5.605 -0.1893 -0.9121 2.4011 43PHE C 4157 3.588 4.626 5.579 0.2729 0.2907 0.1826 43PHE O 4158 3.620 4.657 5.696 0.2125 -0.1165 0.1005 44ILE N 4159 3.669 4.548 5.503 -0.2091 -0.7253 0.3129 44ILE HN 4160 3.639 4.529 5.410 -0.3988 -1.7242 0.5641 44ILE CA 4161 3.787 4.480 5.554 0.1780 -0.3399 -0.3799 44ILE HA 4162 3.759 4.444 5.652 -3.1741 -0.4930 -1.2689 44ILE CB 4163 3.836 4.363 5.467 0.0150 0.2370 0.2237 44ILE HB 4164 3.872 4.404 5.370 2.1640 -0.8498 0.5113 44ILE CG2 4165 3.975 4.307 5.527 -0.4700 0.0253 -0.3727 44ILE HG21 4166 3.957 4.270 5.630 -0.6422 -0.0419 -0.4265 44ILE HG22 4167 4.060 4.378 5.529 0.1300 -0.5803 -2.1297 44ILE HG23 4168 3.996 4.217 5.465 0.4194 -0.3190 0.4060 44ILE CG1 4169 3.732 4.257 5.438 0.7197 0.0453 0.0626 44ILE HG11 4170 3.782 4.179 5.376 0.1874 0.4009 -0.8362 44ILE HG12 4171 3.649 4.302 5.379 1.9190 0.5930 -1.2682 44ILE CD 4172 3.672 4.184 5.565 0.2944 0.0629 0.1089 44ILE HD1 4173 3.585 4.122 5.534 0.5939 -0.4788 0.3457 44ILE HD2 4174 3.632 4.260 5.636 -0.1007 -1.0820 1.1502 44ILE HD3 4175 3.745 4.123 5.622 -1.4615 0.0500 2.5063 44ILE C 4176 3.899 4.569 5.600 1.5316 -0.0268 -0.3036 44ILE O 4177 3.957 4.549 5.705 -0.5326 -0.2320 0.1972 45ALA N 4178 3.922 4.674 5.518 -0.1215 0.1318 -0.2207 45ALA HN 4179 3.873 4.672 5.431 -1.2210 0.1455 0.3857 45ALA CA 4180 4.022 4.778 5.545 -0.0063 -0.1572 -0.1116 45ALA HA 4181 4.120 4.736 5.559 0.7389 1.8249 1.0665 45ALA CB 4182 4.050 4.876 5.424 0.5001 -1.0022 0.4205 45ALA HB1 4183 4.065 4.813 5.334 0.3748 -1.9235 1.0338 45ALA HB2 4184 4.141 4.936 5.444 0.4412 -1.5464 2.4987 45ALA HB3 4185 3.960 4.937 5.399 0.4538 -1.7291 -1.3641 45ALA C 4186 3.985 4.857 5.664 -0.1884 -0.4559 0.5510 45ALA O 4187 4.067 4.886 5.750 0.6431 -0.0967 -0.4292 46THR N 4188 3.853 4.891 5.677 0.2680 0.2231 -0.5263 46THR HN 4189 3.792 4.887 5.599 -1.2811 1.4688 0.5653 46THR CA 4190 3.805 4.950 5.807 -0.1493 -0.0843 0.2833 46THR HA 4191 3.873 5.032 5.826 -2.3103 1.8694 0.0788 46THR CB 4192 3.677 5.009 5.805 0.1617 0.4082 -0.5392 46THR HB 4193 3.595 4.936 5.827 0.3040 0.4189 0.0394 46THR OG1 4194 3.654 5.082 5.690 -0.2091 0.3607 0.1330 46THR HG1 4195 3.646 5.013 5.624 -2.8937 1.1008 -0.4252 46THR CG2 4196 3.674 5.105 5.922 1.0160 -0.1543 0.3911 46THR HG21 4197 3.676 5.048 6.018 3.1371 0.1317 0.5752 46THR HG22 4198 3.577 5.158 5.918 0.8110 -0.4927 0.7252 46THR HG23 4199 3.750 5.186 5.920 -0.5068 1.3711 -3.0269 46THR C 4200 3.818 4.850 5.916 -0.0242 0.1848 -0.0390 46THR O 4201 3.867 4.892 6.023 0.3277 -0.5688 0.4367 47LEU N 4202 3.796 4.720 5.903 -0.0133 0.0584 0.1244 47LEU HN 4203 3.751 4.692 5.819 -1.5165 2.6460 -0.0314 47LEU CA 4204 3.810 4.617 6.007 -0.6037 -1.0377 -0.3946 47LEU HA 4205 3.758 4.659 6.092 -0.2364 0.5790 -0.9299 47LEU CB 4206 3.766 4.484 5.940 0.2616 0.2998 0.5701 47LEU HB1 4207 3.844 4.436 5.877 1.5817 -1.5023 3.3332 47LEU HB2 4208 3.679 4.511 5.877 1.8846 3.1233 -0.6623 47LEU CG 4209 3.714 4.383 6.039 0.2102 -0.3006 0.0938 47LEU HG 4210 3.653 4.440 6.112 -0.5969 0.1521 -0.9039 47LEU CD1 4211 3.611 4.284 5.978 -0.8676 -0.1570 -0.1644 47LEU HD11 4212 3.562 4.219 6.054 -0.5115 -0.6021 -0.3092 47LEU HD12 4213 3.657 4.217 5.902 1.7434 -1.0023 2.0159 47LEU HD13 4214 3.535 4.345 5.925 -0.6725 0.9857 0.8411 47LEU CD2 4215 3.811 4.303 6.120 0.3598 0.4778 0.9468 47LEU HD21 4216 3.863 4.375 6.187 0.6994 1.4059 -0.2672 47LEU HD22 4217 3.882 4.245 6.056 0.6430 1.7664 0.0479 47LEU HD23 4218 3.755 4.235 6.187 0.1339 -1.2272 -0.8819 47LEU C 4219 3.956 4.608 6.055 0.2687 -0.9594 -0.0663 47LEU O 4220 3.978 4.605 6.173 -0.6442 -0.2459 0.1305 48LEU N 4221 4.062 4.602 5.970 -0.2762 0.9597 0.0967 48LEU HN 4222 4.051 4.587 5.872 1.5683 -0.0401 -0.0149 48LEU CA 4223 4.206 4.594 6.008 0.1845 -0.1284 -1.0541 48LEU HA 4224 4.207 4.517 6.084 0.5294 0.3477 -0.5740 48LEU CB 4225 4.296 4.544 5.890 0.0328 0.2785 0.0623 48LEU HB1 4226 4.403 4.539 5.922 -0.5146 -1.2510 1.8877 48LEU HB2 4227 4.280 4.620 5.811 -0.7526 0.0507 0.0002 48LEU CG 4228 4.249 4.414 5.820 -0.8092 0.0534 0.0031 48LEU HG 4229 4.139 4.419 5.813 -1.1487 -2.1404 2.2977 48LEU CD1 4230 4.314 4.412 5.681 -0.1377 -0.6142 -0.6274 48LEU HD11 4231 4.285 4.318 5.630 0.0851 -0.3779 -1.1848 48LEU HD12 4232 4.424 4.418 5.683 -0.0433 -1.8963 -1.1985 48LEU HD13 4233 4.276 4.496 5.619 1.0308 -0.2983 -0.9240 48LEU CD2 4234 4.274 4.288 5.902 0.0877 0.1002 0.0415 48LEU HD21 4235 4.235 4.203 5.842 1.2506 0.5291 -1.3704 48LEU HD22 4236 4.232 4.306 6.004 1.0122 1.7622 0.1663 48LEU HD23 4237 4.385 4.281 5.902 0.1357 0.7645 -0.5208 48LEU C 4238 4.258 4.725 6.075 -0.2251 -0.0870 -0.1120 48LEU O 4239 4.339 4.719 6.171 1.1799 -0.0645 0.1617 49PHE N 4240 4.212 4.838 6.024 0.0915 -0.0984 -0.3511 49PHE HN 4241 4.148 4.843 5.948 0.1797 -0.6808 -0.4679 49PHE CA 4242 4.239 4.966 6.084 0.0685 -0.3685 0.3262 49PHE HA 4243 4.345 4.963 6.101 0.2738 0.3880 -0.7072 49PHE CB 4244 4.200 5.084 5.982 0.2658 0.1082 0.4175 49PHE HB1 4245 4.109 5.068 5.920 1.2453 0.2010 -1.1005 49PHE HB2 4246 4.284 5.098 5.910 -0.0154 2.2785 0.4576 49PHE CG 4247 4.188 5.217 6.037 0.7841 0.5426 -0.3177 49PHE CD1 4248 4.303 5.295 6.083 0.1156 -0.5544 0.5386 49PHE HD1 4249 4.402 5.257 6.061 -1.0738 -4.0054 0.5472 49PHE CE1 4250 4.284 5.424 6.132 -0.4551 -0.3488 0.0037 49PHE HE1 4251 4.367 5.485 6.161 -1.6671 1.9352 -1.0979 49PHE CZ 4252 4.155 5.478 6.151 0.2695 -0.1449 0.1330 49PHE HZ 4253 4.145 5.576 6.195 -3.0109 0.4300 -1.5206 49PHE CD2 4254 4.060 5.276 6.062 -0.0573 -1.1241 -0.1757 49PHE HD2 4255 3.974 5.226 6.020 0.1095 -0.1034 -1.8459 49PHE CE2 4256 4.044 5.405 6.114 0.5127 -0.2200 0.3764 49PHE HE2 4257 3.944 5.439 6.134 0.9215 1.6823 -0.5468 49PHE C 4258 4.175 4.985 6.223 -0.7959 -0.0864 -0.6634 49PHE O 4259 4.251 5.029 6.311 -0.1598 0.0214 0.0439 50LEU N 4260 4.050 4.946 6.249 -0.7439 -0.4025 0.2671 50LEU HN 4261 3.994 4.905 6.178 0.1077 2.3468 -2.1511 50LEU CA 4262 3.995 4.941 6.380 -0.1057 0.1440 -0.4346 50LEU HA 4263 4.020 5.033 6.430 -2.0001 0.5013 -0.0862 50LEU CB 4264 3.843 4.937 6.373 -0.5311 0.3239 0.3535 50LEU HB1 4265 3.807 4.878 6.460 0.9887 -0.7874 0.2813 50LEU HB2 4266 3.810 4.890 6.277 0.5460 -1.0333 0.6042 50LEU CG 4267 3.773 5.071 6.382 -0.6352 0.1234 -0.6216 50LEU HG 4268 3.664 5.052 6.399 -0.2141 -2.8602 -0.7721 50LEU CD1 4269 3.822 5.153 6.498 -0.3049 -0.3358 0.0440 50LEU HD11 4270 3.741 5.224 6.523 0.2642 -0.4225 2.3425 50LEU HD12 4271 3.912 5.210 6.469 -0.8334 1.3532 1.5875 50LEU HD13 4272 3.847 5.096 6.590 0.3452 1.8883 1.3174 50LEU CD2 4273 3.787 5.151 6.250 -0.6578 -0.0975 0.1566 50LEU HD21 4274 3.713 5.233 6.241 1.3607 1.8071 -0.1549 50LEU HD22 4275 3.795 5.084 6.162 0.7415 0.0328 0.1598 50LEU HD23 4276 3.883 5.207 6.248 -0.9885 0.4478 -1.3197 50LEU C 4277 4.052 4.827 6.466 -0.0231 -0.3535 -0.4428 50LEU O 4278 4.063 4.852 6.586 0.3401 -0.7983 0.2219 51TYR N 4279 4.081 4.706 6.418 0.8985 -0.2354 -0.2015 51TYR HN 4280 4.056 4.675 6.327 1.2090 -0.0005 -0.3693 51TYR CA 4281 4.151 4.614 6.493 -0.5371 -0.0462 0.9905 51TYR HA 4282 4.096 4.608 6.586 -0.0251 -0.5787 1.2700 51TYR CB 4283 4.154 4.472 6.432 0.3074 0.6987 -0.1840 51TYR HB1 4284 4.172 4.481 6.323 -0.1179 -2.3962 -0.6133 51TYR HB2 4285 4.060 4.415 6.445 0.5259 0.2656 -0.4747 51TYR CG 4286 4.268 4.384 6.484 0.7782 0.4537 0.1842 51TYR CD1 4287 4.245 4.316 6.609 -0.0857 -0.2342 0.5744 51TYR HD1 4288 4.155 4.343 6.662 0.4847 2.7328 0.2328 51TYR CE1 4289 4.343 4.234 6.666 0.6813 -0.3289 0.3555 51TYR HE1 4290 4.336 4.202 6.769 0.4002 1.7218 1.0176 51TYR CZ 4291 4.461 4.219 6.609 -0.3234 1.1954 0.2325 51TYR OH 4292 4.561 4.145 6.669 -0.4391 0.1033 0.1044 51TYR HH 4293 4.637 4.167 6.615 -0.5844 -0.5664 -0.3720 51TYR CD2 4294 4.383 4.346 6.416 0.0184 -0.0776 -0.1746 51TYR HD2 4295 4.400 4.378 6.314 1.1077 -0.2922 -0.0720 51TYR CE2 4296 4.481 4.269 6.479 -0.1292 0.1811 0.4950 51TYR HE2 4297 4.572 4.259 6.422 0.9599 1.3366 1.9790 51TYR C 4298 4.289 4.666 6.547 0.6993 -0.0212 -1.4591 51TYR O 4299 4.303 4.680 6.673 0.1453 0.6601 0.0279 52VAL N 4300 4.383 4.695 6.467 -0.2077 -0.0368 -0.0281 52VAL HN 4301 4.376 4.673 6.369 0.7483 -2.7576 0.4150 52VAL CA 4302 4.517 4.727 6.520 0.0456 -0.1082 -0.1376 52VAL HA 4303 4.542 4.646 6.587 0.9120 -0.0748 -0.4066 52VAL CB 4304 4.615 4.728 6.403 0.2709 -0.0696 -0.2248 52VAL HB 4305 4.590 4.785 6.311 0.8108 -0.6103 -0.7203 52VAL CG1 4306 4.745 4.792 6.461 0.1613 0.4904 0.3610 52VAL HG11 4307 4.735 4.902 6.471 -0.5985 0.2704 2.3688 52VAL HG12 4308 4.834 4.777 6.396 -1.9117 0.1730 -2.6431 52VAL HG13 4309 4.770 4.760 6.564 0.4642 -1.8510 -0.3642 52VAL CG2 4310 4.642 4.589 6.350 0.0194 -0.0326 0.4337 52VAL HG21 4311 4.741 4.598 6.300 0.0861 -0.1105 0.5510 52VAL HG22 4312 4.565 4.554 6.278 1.7514 -1.0711 -1.0215 52VAL HG23 4313 4.644 4.522 6.438 -1.5275 -1.8022 -0.8006 52VAL C 4314 4.519 4.850 6.610 -0.1933 -0.5579 0.0880 52VAL O 4315 4.576 4.856 6.718 -0.0911 -0.0690 -0.0498 53THR N 4316 4.450 4.969 6.569 0.2831 0.1455 0.1829 53THR HN 4317 4.405 4.977 6.481 -0.9296 -0.7771 0.6891 53THR CA 4318 4.439 5.089 6.655 0.1117 0.8751 0.3836 53THR HA 4319 4.540 5.111 6.687 0.3772 0.3293 -0.0594 53THR CB 4320 4.372 5.202 6.587 0.1425 0.2482 0.1436 53THR HB 4321 4.350 5.288 6.653 -1.3646 1.0437 -1.2907 53THR OG1 4322 4.245 5.167 6.540 -0.0945 0.1200 -0.0691 53THR HG1 4323 4.254 5.128 6.452 0.3861 0.0078 0.0286 53THR CG2 4324 4.443 5.247 6.462 -0.2212 0.5496 -0.1473 53THR HG21 4325 4.468 5.163 6.394 1.2440 0.4502 0.4677 53THR HG22 4326 4.543 5.287 6.491 0.8864 -0.3173 -2.5038 53THR HG23 4327 4.384 5.316 6.398 -0.5854 0.9348 0.5846 53THR C 4328 4.382 5.063 6.790 -0.5487 0.1809 1.1054 53THR O 4329 4.452 5.085 6.883 -0.1556 -0.3074 -0.1523 54VAL N 4330 4.268 5.002 6.800 0.8699 0.1990 0.1808 54VAL HN 4331 4.216 4.979 6.718 -1.5444 -1.4953 2.0468 54VAL CA 4332 4.207 4.977 6.932 -1.0106 0.6263 -0.5258 54VAL HA 4333 4.222 5.064 6.994 -0.2422 0.8126 -0.9562 54VAL CB 4334 4.054 4.964 6.914 0.1307 0.1814 0.2214 54VAL HB 4335 4.032 4.887 6.837 1.9995 -0.6356 0.4428 54VAL CG1 4336 3.989 4.936 7.047 -0.4495 -0.2225 0.1516 54VAL HG11 4337 4.028 5.007 7.123 0.8364 0.0349 -0.7108 54VAL HG12 4338 4.017 4.830 7.068 1.2131 0.3391 0.9797 54VAL HG13 4339 3.880 4.950 7.038 -0.1278 1.8644 -1.2149 54VAL CG2 4340 3.998 5.091 6.856 -0.0316 -0.3465 -0.3765 54VAL HG21 4341 4.046 5.135 6.766 2.3219 0.5084 1.2149 54VAL HG22 4342 3.999 5.174 6.930 -1.2183 1.1082 -1.9161 54VAL HG23 4343 3.889 5.075 6.841 -0.2655 0.3560 0.4799 54VAL C 4344 4.280 4.864 7.008 0.6842 0.2952 -0.1987 54VAL O 4345 4.280 4.864 7.132 0.4784 0.3421 -0.1022 55ALA N 4346 4.347 4.771 6.941 0.2933 0.5210 -0.8761 55ALA HN 4347 4.333 4.765 6.843 2.9400 -1.5085 -1.2466 55ALA CA 4348 4.436 4.678 7.011 0.2128 -0.4143 0.0477 55ALA HA 4349 4.374 4.637 7.089 -0.0631 1.7949 1.0794 55ALA CB 4350 4.500 4.583 6.913 -0.3012 0.3543 0.5162 55ALA HB1 4351 4.544 4.497 6.968 1.7907 2.2938 2.0938 55ALA HB2 4352 4.578 4.628 6.848 0.5478 0.0459 1.2971 55ALA HB3 4353 4.424 4.544 6.842 1.6651 -0.3185 -1.3411 55ALA C 4354 4.550 4.752 7.083 1.1746 -0.3128 -0.4742 55ALA O 4355 4.571 4.725 7.204 0.5809 -0.4324 -0.0998 56THR N 4356 4.622 4.846 7.012 -0.2277 0.5046 -0.9977 56THR HN 4357 4.587 4.873 6.923 -1.1658 1.5487 -0.3468 56THR CA 4358 4.734 4.922 7.075 0.0753 0.1279 0.1797 56THR HA 4359 4.816 4.857 7.101 1.9144 1.5542 -1.6596 56THR CB 4360 4.798 5.019 6.973 -0.1433 -0.7614 -0.6081 56THR HB 4361 4.735 5.109 6.959 0.0319 -0.6861 -0.9263 56THR OG1 4362 4.811 4.968 6.840 -0.1078 0.5366 -0.4583 56THR HG1 4363 4.721 4.940 6.818 -0.7232 1.6147 0.5439 56THR CG2 4364 4.934 5.069 7.024 0.2052 -0.0182 0.5985 56THR HG21 4365 5.014 4.996 7.000 1.5115 1.4942 0.1998 56THR HG22 4366 4.945 5.094 7.132 -0.4236 -0.4808 0.7765 56THR HG23 4367 4.970 5.163 6.977 0.6260 0.3122 1.5391 56THR C 4368 4.694 5.006 7.187 0.2245 -0.2478 0.5602 56THR O 4369 4.759 5.008 7.291 0.6301 0.2001 -0.0554 57VAL N 4370 4.575 5.073 7.171 0.5903 0.6968 -0.6097 57VAL HN 4371 4.519 5.041 7.095 1.6843 2.5206 -2.2728 57VAL CA 4372 4.508 5.134 7.286 -0.3326 -0.3993 0.3958 57VAL HA 4373 4.577 5.210 7.318 -2.2157 0.9760 1.4162 57VAL CB 4374 4.375 5.191 7.232 0.2430 0.1060 -0.5099 57VAL HB 4375 4.313 5.107 7.192 -2.4207 1.2311 1.0182 57VAL CG1 4376 4.294 5.260 7.346 -0.6041 1.0512 -0.4538 57VAL HG11 4377 4.198 5.294 7.299 -1.3311 -0.2854 0.0198 57VAL HG12 4378 4.358 5.338 7.393 1.9570 -0.6400 -0.9661 57VAL HG13 4379 4.274 5.194 7.432 -1.2403 0.7151 -0.8461 57VAL CG2 4380 4.395 5.291 7.122 -0.1137 -0.4172 0.2922 57VAL HG21 4381 4.462 5.376 7.147 -0.7229 0.9687 -2.3884 57VAL HG22 4382 4.303 5.343 7.087 -1.6782 -1.0583 3.1703 57VAL HG23 4383 4.452 5.265 7.030 0.6839 -0.8850 0.9053 57VAL C 4384 4.484 5.041 7.412 0.0335 -1.0658 -0.4326 57VAL O 4385 4.530 5.073 7.527 0.0737 0.2926 -0.3074 58ILE N 4386 4.413 4.925 7.400 -0.4567 0.4709 0.1514 58ILE HN 4387 4.368 4.901 7.314 2.3779 -0.4776 -1.1812 58ILE CA 4388 4.395 4.838 7.505 0.7207 0.1356 -0.9172 58ILE HA 4389 4.354 4.889 7.591 0.7565 -3.1978 1.2868 58ILE CB 4390 4.302 4.720 7.469 0.4980 -0.5589 0.3129 58ILE HB 4391 4.343 4.682 7.373 0.1843 1.6824 -0.7807 58ILE CG2 4392 4.290 4.605 7.571 0.3245 0.1434 0.3958 58ILE HG21 4393 4.212 4.530 7.547 0.0338 0.7987 -0.7575 58ILE HG22 4394 4.261 4.640 7.672 -0.3086 0.4054 0.1300 58ILE HG23 4395 4.386 4.549 7.580 0.4058 0.5688 2.7745 58ILE CG1 4396 4.152 4.763 7.443 0.2468 -0.6154 0.1850 58ILE HG11 4397 4.083 4.676 7.452 0.2474 -0.8712 -1.8066 58ILE HG12 4398 4.141 4.793 7.336 0.5367 2.5807 0.9456 58ILE CD 4399 4.089 4.878 7.534 -0.5258 0.7227 0.4506 58ILE HD1 4400 4.107 4.848 7.640 -1.0216 -1.3825 -0.0215 58ILE HD2 4401 3.983 4.880 7.502 -0.1754 -0.2913 -0.8886 58ILE HD3 4402 4.138 4.975 7.509 -0.7164 0.4799 -0.9343 58ILE C 4403 4.523 4.776 7.558 -0.4155 0.0650 0.5709 58ILE O 4404 4.529 4.755 7.680 -0.0566 -0.5697 0.3219 59GLY N 4405 4.621 4.743 7.481 0.3709 0.3583 0.0697 59GLY HN 4406 4.596 4.733 7.385 -1.5735 0.1802 0.5547 59GLY CA 4407 4.747 4.695 7.528 -0.4656 0.0513 -0.2568 59GLY HA1 4408 4.819 4.676 7.450 0.4047 -1.2807 0.8148 59GLY HA2 4409 4.730 4.606 7.588 -1.5072 -0.6711 -1.5646 59GLY C 4410 4.820 4.792 7.615 -0.0833 0.5364 -0.2213 59GLY O 4411 4.901 4.746 7.701 0.3555 -0.2930 0.4377 60HSD N 4412 4.809 4.920 7.579 -0.1578 -0.6529 -0.5903 60HSD HN 4413 4.743 4.945 7.509 0.3386 -1.8236 -1.5008 60HSD CA 4414 4.872 5.032 7.645 0.1306 -0.4286 0.6016 60HSD HA 4415 4.975 5.000 7.654 1.5895 1.7831 -4.4220 60HSD CB 4416 4.882 5.154 7.555 -0.7584 -0.2630 0.7280 60HSD HB1 4417 4.787 5.161 7.497 -0.5861 0.4425 0.5191 60HSD HB2 4418 4.963 5.142 7.480 -1.0033 -2.0838 0.7164 60HSD ND1 4419 4.990 5.369 7.655 0.0098 -0.1254 -0.5486 60HSD HD1 4420 5.084 5.338 7.666 0.7872 0.1073 -4.8646 60HSD CG 4421 4.883 5.285 7.622 -0.0337 0.0270 0.0972 60HSD CE1 4422 4.933 5.494 7.681 0.2282 0.9151 -0.0676 60HSD HE1 4423 5.003 5.567 7.721 -0.3043 0.9579 0.8066 60HSD NE2 4424 4.804 5.500 7.662 0.3908 -0.7927 -0.2450 60HSD CD2 4425 4.772 5.371 7.630 0.4559 -0.3966 0.0249 60HSD HD2 4426 4.674 5.347 7.592 0.7721 0.2846 -1.2399 60HSD C 4427 4.820 5.061 7.785 -0.2722 0.4711 -0.4849 60HSD O 4428 4.894 5.104 7.872 -0.0760 0.7530 -0.0511 61LYS N 4429 4.690 5.045 7.813 -0.4428 0.4754 0.3913 61LYS HN 4430 4.625 5.000 7.752 1.2752 -0.8293 -0.5566 61LYS CA 4431 4.634 5.091 7.936 0.7134 -0.2369 -0.0147 61LYS HA 4432 4.684 5.179 7.970 -0.7719 0.2731 0.9603 61LYS CB 4433 4.485 5.143 7.914 -0.1587 0.2037 -0.4014 61LYS HB1 4434 4.440 5.181 8.008 -0.4626 -2.3922 0.5992 61LYS HB2 4435 4.422 5.059 7.877 -0.4480 0.2325 0.0136 61LYS CG 4436 4.480 5.258 7.816 -0.1735 -0.1392 -0.8624 61LYS HG1 4437 4.546 5.253 7.727 2.6371 0.9264 1.0203 61LYS HG2 4438 4.514 5.349 7.870 -3.2967 1.3343 -1.1040 61LYS CD 4439 4.335 5.268 7.772 -0.1150 -0.5610 0.4192 61LYS HD1 4440 4.265 5.273 7.858 0.6547 1.2129 0.9758 61LYS HD2 4441 4.311 5.178 7.712 0.6934 0.2087 -1.1245 61LYS CE 4442 4.316 5.395 7.689 -0.7772 0.6887 -0.5228 61LYS HE1 4443 4.216 5.390 7.640 -1.6206 0.8219 1.1030 61LYS HE2 4444 4.384 5.404 7.602 -0.8522 2.4680 -0.4286 61LYS NZ 4445 4.338 5.522 7.763 -0.3649 0.0154 -0.2284 61LYS HZ1 4446 4.435 5.543 7.792 -0.7498 -0.1812 1.3046 61LYS HZ2 4447 4.289 5.523 7.855 0.3196 0.4938 0.1376 61LYS HZ3 4448 4.306 5.604 7.707 3.3567 1.6830 -0.1928 61LYS C 4449 4.643 4.988 8.047 0.3001 -0.8588 -0.6491 61LYS O 4450 4.599 5.019 8.158 -0.1346 -0.1100 -0.3286 62LYS N 4451 4.699 4.869 8.022 -0.3356 0.1245 -0.2517 62LYS HN 4452 4.747 4.837 7.941 1.6412 2.4466 -0.1009 62LYS CA 4453 4.698 4.770 8.124 -0.2291 0.3915 0.3151 62LYS HA 4454 4.626 4.789 8.201 -0.1389 1.9942 0.0479 62LYS CB 4455 4.656 4.636 8.049 0.0052 -0.8756 -0.2103 62LYS HB1 4456 4.553 4.642 8.009 1.5892 -1.0823 -4.9064 62LYS HB2 4457 4.648 4.563 8.132 1.2142 -3.2542 -2.0638 62LYS CG 4458 4.738 4.580 7.936 0.2972 -0.2186 -0.4033 62LYS HG1 4459 4.847 4.572 7.958 0.4440 1.1536 -0.5733 62LYS HG2 4460 4.716 4.644 7.848 -0.5775 -1.6542 -1.2680 62LYS CD 4461 4.691 4.440 7.893 0.6126 0.1887 0.1533 62LYS HD1 4462 4.728 4.410 7.793 0.1307 -0.4092 0.1499 62LYS HD2 4463 4.582 4.437 7.876 0.8569 0.8994 -1.8180 62LYS CE 4464 4.725 4.325 7.995 -0.3177 -0.6564 0.2847 62LYS HE1 4465 4.678 4.228 7.970 -2.0175 0.1368 0.2214 62LYS HE2 4466 4.687 4.356 8.095 -0.7461 0.8020 -0.3056 62LYS NZ 4467 4.867 4.298 7.992 0.3291 -0.2709 -0.1570 62LYS HZ1 4468 4.881 4.195 7.991 0.9215 -0.1939 -0.0461 62LYS HZ2 4469 4.900 4.325 8.087 1.5698 -1.2800 -0.2695 62LYS HZ3 4470 4.912 4.349 7.913 -2.0642 0.6230 -1.0381 62LYS C 4471 4.842 4.747 8.192 0.2951 -0.6935 0.4167 62LYS O 4472 4.868 4.646 8.259 0.2467 -0.2781 1.1566 63ASN N 4473 4.929 4.849 8.179 0.0423 -0.0993 0.2104 63ASN HN 4474 4.892 4.936 8.145 1.5770 0.7104 0.5470 63ASN CA 4475 5.066 4.842 8.224 -0.2401 -0.1496 -0.8425 63ASN HA 4476 5.095 4.738 8.221 0.4681 -0.1682 2.5683 63ASN CB 4477 5.152 4.930 8.133 -0.1184 -0.0422 -0.2518 63ASN HB1 4478 5.260 4.942 8.159 0.0187 -0.2892 -0.7105 63ASN HB2 4479 5.105 5.030 8.123 -0.7324 -0.3392 -0.3912 63ASN CG 4480 5.168 4.867 7.995 -0.9141 0.4201 0.6286 63ASN OD1 4481 5.184 4.744 7.994 -0.2216 0.4062 -0.1911 63ASN ND2 4482 5.141 4.944 7.885 -0.3156 1.0667 -0.5577 63ASN HD21 4483 5.135 4.905 7.793 -1.4163 -0.7005 0.2054 63ASN HD22 4484 5.094 5.031 7.900 -0.3995 1.3463 -2.2424 63ASN C 4485 5.089 4.887 8.371 0.1232 0.1463 0.0533 63ASN O 4486 5.065 5.001 8.400 -0.7063 -0.0927 -0.3569 64GLN N 4487 5.143 4.799 8.459 -0.3579 0.4323 0.2894 64GLN HN 4488 5.176 4.716 8.416 -1.0876 0.7120 -0.8747 64GLN CA 4489 5.171 4.808 8.600 0.4225 -0.1710 -0.8874 64GLN HA 4490 5.076 4.836 8.643 0.4925 2.6297 -2.3006 64GLN CB 4491 5.217 4.674 8.666 0.0846 -0.8368 -0.0951 64GLN HB1 4492 5.262 4.703 8.763 -0.1219 0.7333 -0.4315 64GLN HB2 4493 5.301 4.641 8.602 0.1711 0.2116 -0.5526 64GLN CG 4494 5.119 4.557 8.664 0.1441 0.0815 -0.6907 64GLN HG1 4495 5.146 4.480 8.740 -1.1424 0.2166 -0.0651 64GLN HG2 4496 5.106 4.501 8.568 -0.3708 -0.9634 -0.0314 64GLN CD 4497 4.968 4.592 8.703 0.6064 -0.0632 -0.8617 64GLN OE1 4498 4.866 4.542 8.663 0.6679 0.1208 0.7604 64GLN NE2 4499 4.962 4.673 8.811 1.6137 0.2215 -0.2047 64GLN HE21 4500 4.875 4.678 8.862 2.0536 -2.7731 1.0362 64GLN HE22 4501 5.039 4.706 8.865 0.4080 1.5469 0.8110 64GLN C 4502 5.272 4.918 8.639 -0.1723 0.1680 0.3068 64GLN O 4503 5.252 4.998 8.730 -0.2882 0.3058 -0.5380 65ASP N 4504 5.383 4.931 8.561 -0.4890 0.0044 -0.3040 65ASP HN 4505 5.401 4.869 8.485 0.9435 -0.8582 0.6717 65ASP CA 4506 5.482 5.037 8.578 0.7063 0.9452 -0.0510 65ASP HA 4507 5.454 5.092 8.667 -0.7810 -1.9354 1.3988 65ASP CB 4508 5.620 4.974 8.607 0.1099 0.0247 0.4524 65ASP HB1 4509 5.657 4.925 8.514 -0.5902 4.6511 -2.6221 65ASP HB2 4510 5.597 4.900 8.686 -2.4772 1.3097 1.0323 65ASP CG 4511 5.724 5.072 8.638 -0.9095 -1.6742 0.1053 65ASP OD1 4512 5.693 5.182 8.695 -0.1056 -0.1813 -0.5134 65ASP OD2 4513 5.845 5.036 8.629 0.5127 -0.0464 0.3322 65ASP C 4514 5.480 5.127 8.457 -0.0354 -0.6666 -0.2791 65ASP O 4515 5.424 5.094 8.352 0.0252 0.4620 -0.1103 66ALA N 4516 5.529 5.252 8.476 0.4363 0.1125 0.2039 66ALA HN 4517 5.553 5.280 8.568 -1.4029 1.8593 0.2297 66ALA CA 4518 5.562 5.349 8.373 -0.2289 -0.1624 -0.0013 66ALA HA 4519 5.475 5.352 8.309 -1.4746 4.9116 1.4508 66ALA CB 4520 5.569 5.486 8.439 -0.4933 -0.3377 0.4667 66ALA HB1 4521 5.641 5.481 8.523 0.3331 -3.5305 -0.3232 66ALA HB2 4522 5.473 5.526 8.478 -0.7575 -0.4202 -0.0845 66ALA HB3 4523 5.603 5.562 8.366 0.2444 -0.3956 0.7413 66ALA C 4524 5.689 5.323 8.288 0.5968 0.4465 0.5534 66ALA O 4525 5.785 5.270 8.343 -0.1825 0.0780 0.1644 67CYS N 4526 5.683 5.364 8.160 0.1308 0.2746 -0.1083 67CYS HN 4527 5.601 5.405 8.121 0.8928 1.6359 -0.3539 67CYS CA 4528 5.784 5.341 8.062 -0.1711 -0.5090 0.1106 67CYS HA 4529 5.747 5.397 7.977 1.1562 -0.6120 -0.5679 67CYS CB 4530 5.919 5.398 8.106 0.2369 -0.5071 0.5261 67CYS HB1 4531 5.997 5.348 8.044 -1.7475 -0.2691 -2.4168 67CYS HB2 4532 5.960 5.380 8.207 0.7042 -2.1112 0.0909 67CYS SG 4533 5.930 5.571 8.055 -0.5845 0.0200 0.0400 67CYS HG1 4534 5.914 5.599 8.183 2.0994 -1.3933 0.7458 67CYS C 4535 5.787 5.199 8.015 -0.3190 0.6482 0.1183 67CYS O 4536 5.888 5.148 7.953 0.2279 -0.2818 0.2000 68GLY N 4537 5.678 5.120 8.038 0.1459 0.1493 -0.0239 68GLY HN 4538 5.598 5.164 8.078 -0.2516 -1.7568 1.4901 68GLY CA 4539 5.669 4.981 8.005 0.3681 -0.2974 -0.0465 68GLY HA1 4540 5.621 4.918 8.078 0.7465 -0.2980 0.2084 68GLY HA2 4541 5.770 4.944 7.993 0.0266 -1.1376 -0.3900 68GLY C 4542 5.605 4.953 7.872 -0.3039 0.0173 -0.1054 68GLY O 4543 5.619 4.840 7.817 -0.1166 0.6226 0.2565 69GLY N 4544 5.532 5.051 7.825 0.2775 -0.2934 0.2430 69GLY HN 4545 5.525 5.137 7.874 -3.2448 -0.5396 0.4049 69GLY CA 4546 5.448 5.044 7.706 0.2383 0.2075 -0.2359 69GLY HA1 4547 5.350 5.083 7.731 0.5607 0.2047 1.1031 69GLY HA2 4548 5.434 4.941 7.678 0.9361 -0.0441 0.3251 69GLY C 4549 5.493 5.129 7.595 -0.0578 0.7392 0.5596 69GLY O 4550 5.590 5.205 7.608 0.0120 0.1032 -0.2997 70VAL N 4551 5.415 5.130 7.487 -0.2893 -0.4489 -0.3814 70VAL HN 4552 5.345 5.059 7.482 1.3779 -2.1827 -0.2639 70VAL CA 4553 5.435 5.203 7.360 -0.3565 -0.0956 -0.2492 70VAL HA 4554 5.542 5.204 7.354 -0.3371 0.1583 0.1645 70VAL CB 4555 5.371 5.135 7.229 -0.5801 -0.5034 -0.3040 70VAL HB 4556 5.394 5.201 7.143 2.0876 0.6667 1.1768 70VAL CG1 4557 5.437 4.997 7.212 -0.3086 -0.6274 1.0082 70VAL HG11 4558 5.410 4.937 7.302 1.0609 -0.9089 1.2516 70VAL HG12 4559 5.548 4.991 7.208 -0.4470 -3.1908 -2.1140 70VAL HG13 4560 5.399 4.952 7.118 0.6556 -0.9294 0.7544 70VAL CG2 4561 5.219 5.129 7.245 0.0177 0.0250 0.9483 70VAL HG21 4562 5.182 5.074 7.156 -1.0610 1.3574 0.5344 70VAL HG22 4563 5.170 5.229 7.239 -1.0973 -0.5812 -1.7917 70VAL HG23 4564 5.181 5.085 7.339 -0.8044 1.1324 1.1615 70VAL C 4565 5.394 5.347 7.360 -0.0136 -0.4780 0.1769 70VAL O 4566 5.451 5.428 7.285 0.4999 0.0596 -0.2437 71GLY N 4567 5.300 5.387 7.458 0.0482 -0.5039 0.2106 71GLY HN 4568 5.267 5.319 7.523 2.4827 -3.8395 -1.7126 71GLY CA 4569 5.244 5.521 7.472 0.0548 -0.0690 -0.7504 71GLY HA1 4570 5.330 5.582 7.495 -0.7902 -0.3949 4.4771 71GLY HA2 4571 5.184 5.526 7.562 0.4002 -1.1393 -0.4398 71GLY C 4572 5.171 5.583 7.359 0.3469 0.2883 -0.8703 71GLY O 4573 5.153 5.518 7.260 0.3123 0.9141 -0.7675 72LEU N 4574 5.126 5.706 7.376 0.2311 0.0402 0.5027 72LEU HN 4575 5.154 5.757 7.457 -2.6566 0.4395 1.3734 72LEU CA 4576 5.021 5.761 7.294 -0.4524 0.0423 0.0682 72LEU HA 4577 4.953 5.681 7.267 -0.2890 0.0228 -0.2976 72LEU CB 4578 4.936 5.864 7.382 0.0685 -0.3999 -0.7407 72LEU HB1 4579 5.012 5.925 7.436 -0.0909 -1.7352 1.0581 72LEU HB2 4580 4.894 5.804 7.465 0.6206 1.6290 1.1051 72LEU CG 4581 4.822 5.939 7.310 -0.1106 0.2584 -0.6773 72LEU HG 4582 4.857 5.976 7.211 -0.4626 0.2802 -0.7978 72LEU CD1 4583 4.698 5.845 7.296 -0.6076 -0.0214 0.2582 72LEU HD11 4584 4.669 5.816 7.399 -0.9708 1.4470 0.5966 72LEU HD12 4585 4.723 5.754 7.237 0.3114 1.3152 -1.5201 72LEU HD13 4586 4.616 5.904 7.249 -1.0405 -0.0802 0.9288 72LEU CD2 4587 4.780 6.061 7.396 1.0875 0.6844 0.0696 72LEU HD21 4588 4.707 6.126 7.343 0.1948 -0.1829 0.1982 72LEU HD22 4589 4.868 6.114 7.436 0.7256 3.2893 -2.3023 72LEU HD23 4590 4.732 6.007 7.481 1.1611 -1.4111 -1.1466 72LEU C 4591 5.074 5.818 7.162 -0.6997 -0.4136 -0.8269 72LEU O 4592 5.011 5.836 7.061 0.2337 0.6410 0.4865 73LEU N 4593 5.211 5.833 7.151 0.0660 0.5810 0.1558 73LEU HN 4594 5.268 5.831 7.233 1.7013 0.8077 -0.9305 73LEU CA 4595 5.291 5.845 7.032 0.4576 -0.4944 0.0394 73LEU HA 4596 5.258 5.927 6.970 -0.4202 0.8507 2.1748 73LEU CB 4597 5.446 5.872 7.060 -0.0491 -0.5116 -0.3084 73LEU HB1 4598 5.495 5.795 7.123 -0.0235 -1.7284 -1.7437 73LEU HB2 4599 5.438 5.966 7.119 -2.5482 -0.4878 -0.5807 73LEU CG 4600 5.539 5.892 6.943 -0.4519 0.3081 0.3349 73LEU HG 4601 5.546 5.796 6.888 1.0260 0.6133 -0.0471 73LEU CD1 4602 5.477 5.987 6.835 -0.1803 0.2597 -0.3527 73LEU HD11 4603 5.505 6.087 6.875 -1.0169 0.1464 0.5391 73LEU HD12 4604 5.371 5.974 6.805 -0.5307 -0.7740 1.1968 73LEU HD13 4605 5.540 5.975 6.744 -1.4405 -1.4067 -1.0480 73LEU CD2 4606 5.681 5.938 6.983 0.2426 0.4897 -0.1454 73LEU HD21 4607 5.734 5.967 6.890 -0.1885 0.1609 -0.5030 73LEU HD22 4608 5.735 5.863 7.045 -0.4301 -0.5060 -0.7324 73LEU HD23 4609 5.675 6.030 7.045 -0.3232 -0.1907 0.8381 73LEU C 4610 5.274 5.727 6.949 -0.2625 0.0382 -0.5364 73LEU O 4611 5.266 5.732 6.826 0.1610 -0.1190 0.4312 74GLY N 4612 5.269 5.609 7.018 -0.3466 0.7894 -0.3260 74GLY HN 4613 5.284 5.605 7.117 0.7088 -2.5012 -0.4902 74GLY CA 4614 5.246 5.481 6.949 0.0975 0.1705 -0.2925 74GLY HA1 4615 5.274 5.401 7.016 2.7333 0.3471 -1.0787 74GLY HA2 4616 5.309 5.470 6.863 0.1667 -0.4774 -0.1605 74GLY C 4617 5.109 5.461 6.901 0.6344 0.0850 -0.0187 74GLY O 4618 5.087 5.408 6.790 -0.3116 -0.1481 0.2652 75ILE N 4619 5.010 5.512 6.979 0.1437 -0.1979 -0.3056 75ILE HN 4620 5.031 5.559 7.064 1.2017 -2.2086 0.6280 75ILE CA 4621 4.873 5.514 6.933 0.0711 -0.6404 0.3044 75ILE HA 4622 4.847 5.417 6.894 0.0265 -0.4116 -0.2512 75ILE CB 4623 4.778 5.550 7.045 0.5544 -0.4164 0.8051 75ILE HB 4624 4.816 5.650 7.074 0.7962 -0.6932 1.4539 75ILE CG2 4625 4.630 5.561 6.989 -0.1610 -0.6498 0.0189 75ILE HG21 4626 4.601 5.470 6.932 -1.1574 0.0711 -0.6777 75ILE HG22 4627 4.624 5.639 6.909 0.2500 0.2165 0.8128 75ILE HG23 4628 4.558 5.596 7.066 -0.2498 -0.4567 -0.1478 75ILE CG1 4629 4.792 5.453 7.166 -1.0349 -0.0061 0.1766 75ILE HG11 4630 4.895 5.467 7.204 -0.3766 -2.6124 -0.4363 75ILE HG12 4631 4.766 5.354 7.124 0.8033 -0.1462 -0.7213 75ILE CD 4632 4.703 5.485 7.284 -0.4168 -0.1771 -0.5566 75ILE HD1 4633 4.594 5.483 7.261 -0.9124 2.1923 1.1552 75ILE HD2 4634 4.727 5.585 7.326 -1.6037 0.0379 -0.3669 75ILE HD3 4635 4.724 5.406 7.359 2.4292 1.6438 0.7467 75ILE C 4636 4.854 5.599 6.804 -0.2881 -0.1473 -0.8630 75ILE O 4637 4.790 5.554 6.709 0.3461 -0.2407 0.2627 76ALA N 4638 4.922 5.720 6.800 0.6446 0.1632 -1.0938 76ALA HN 4639 4.977 5.741 6.881 0.6306 0.7440 -1.2290 76ALA CA 4640 4.922 5.816 6.688 0.1086 0.1339 -0.0408 76ALA HA 4641 4.816 5.828 6.672 0.2707 0.3410 -1.0109 76ALA CB 4642 4.979 5.952 6.731 -0.4680 -0.3811 0.0232 76ALA HB1 4643 4.955 6.030 6.655 1.6638 2.3802 1.9855 76ALA HB2 4644 5.089 5.945 6.729 -0.4869 -0.6225 -0.4233 76ALA HB3 4645 4.939 5.985 6.829 1.4998 -1.7972 1.3528 76ALA C 4646 4.987 5.761 6.562 -0.6206 0.1663 0.3581 76ALA O 4647 4.938 5.772 6.449 -0.4600 0.5501 0.1174 77TRP N 4648 5.109 5.690 6.578 0.2014 -0.3654 -0.1554 77TRP HN 4649 5.154 5.691 6.667 -1.8667 0.6604 0.9716 77TRP CA 4650 5.171 5.614 6.470 0.2938 -0.8108 -0.3053 77TRP HA 4651 5.186 5.678 6.385 0.2033 -1.4213 -0.7925 77TRP CB 4652 5.314 5.559 6.518 0.7040 -0.3210 0.1335 77TRP HB1 4653 5.333 5.469 6.455 -2.1629 -1.2105 0.3816 77TRP HB2 4654 5.303 5.524 6.622 -2.3802 1.6039 0.5856 77TRP CG 4655 5.421 5.658 6.509 0.2239 -0.7103 0.2885 77TRP CD1 4656 5.499 5.705 6.609 -0.4886 -0.3169 -0.2982 77TRP HD1 4657 5.483 5.684 6.714 -0.5442 -0.1720 -0.2768 77TRP NE1 4658 5.601 5.778 6.559 0.4987 -0.0170 -0.5113 77TRP HE1 4659 5.654 5.830 6.623 -1.3223 -0.7056 1.7082 77TRP CE2 4660 5.597 5.779 6.426 0.4350 -0.8858 0.2024 77TRP CD2 4661 5.482 5.708 6.388 -0.1012 0.9037 0.1072 77TRP CE3 4662 5.456 5.697 6.251 -0.6669 0.3344 -0.1260 77TRP HE3 4663 5.377 5.636 6.208 0.4057 -0.2464 -1.3644 77TRP CZ3 4664 5.548 5.752 6.156 0.5143 -0.6926 0.1797 77TRP HZ3 4665 5.526 5.733 6.052 2.4026 -0.6003 -0.2734 77TRP CZ2 4666 5.682 5.842 6.331 -1.3226 -0.1316 -0.0731 77TRP HZ2 4667 5.767 5.900 6.365 -0.4660 -1.0768 -0.5409 77TRP CH2 4668 5.662 5.821 6.192 0.4276 -0.7982 0.1905 77TRP HH2 4669 5.723 5.877 6.123 -2.0354 0.5034 -1.1058 77TRP C 4670 5.089 5.491 6.422 -0.2319 0.5606 -0.1944 77TRP O 4671 5.086 5.460 6.303 -0.3702 0.4274 0.1266 78ALA N 4672 5.016 5.419 6.515 0.3460 -0.0572 -0.5071 78ALA HN 4673 5.025 5.448 6.610 1.1222 -2.1022 0.0770 78ALA CA 4674 4.924 5.312 6.477 0.5357 -0.1550 0.6157 78ALA HA 4675 4.970 5.242 6.409 -1.6385 -0.6224 -0.4607 78ALA CB 4676 4.870 5.230 6.596 0.1402 0.4327 0.6652 78ALA HB1 4677 4.962 5.210 6.655 0.7798 -0.0326 -0.4684 78ALA HB2 4678 4.830 5.131 6.564 -0.3272 1.3500 -1.8039 78ALA HB3 4679 4.797 5.285 6.660 -1.5827 0.7577 -1.4583 78ALA C 4680 4.799 5.350 6.391 0.0335 -0.1854 -0.0339 78ALA O 4681 4.765 5.284 6.289 -0.2629 0.0335 -0.3918 79PHE N 4682 4.736 5.462 6.427 -0.0633 0.2596 -0.0789 79PHE HN 4683 4.757 5.503 6.515 -1.8068 -0.7066 0.8327 79PHE CA 4684 4.641 5.535 6.341 -0.8091 0.3697 0.3937 79PHE HA 4685 4.563 5.464 6.321 -0.4051 -0.4013 1.4850 79PHE CB 4686 4.595 5.656 6.417 0.7318 0.2346 0.0667 79PHE HB1 4687 4.568 5.744 6.356 1.6032 1.9308 2.0225 79PHE HB2 4688 4.682 5.691 6.477 0.9538 -0.4054 0.1319 79PHE CG 4689 4.478 5.616 6.510 0.4223 0.6276 -0.7373 79PHE CD1 4690 4.353 5.600 6.456 0.0272 -0.3443 -0.7373 79PHE HD1 4691 4.345 5.615 6.349 2.4069 -0.7958 -1.0414 79PHE CE1 4692 4.239 5.569 6.535 -0.1188 0.7053 -0.7969 79PHE HE1 4693 4.145 5.545 6.489 0.7314 -0.8881 -1.8273 79PHE CZ 4694 4.253 5.556 6.677 0.0865 0.9995 0.1134 79PHE HZ 4695 4.175 5.528 6.747 2.2872 1.6569 3.0271 79PHE CD2 4696 4.483 5.603 6.654 0.3296 0.5254 0.4509 79PHE HD2 4697 4.575 5.633 6.700 1.3647 2.2081 -2.4615 79PHE CE2 4698 4.373 5.565 6.731 0.6062 0.6521 -0.1800 79PHE HE2 4699 4.393 5.566 6.837 1.7783 -1.5967 -0.3222 79PHE C 4700 4.692 5.579 6.201 0.2309 0.2813 0.2791 79PHE O 4701 4.636 5.547 6.091 0.1595 -0.0015 -0.6943 80GLY N 4702 4.813 5.649 6.192 0.4144 0.6189 0.0145 80GLY HN 4703 4.857 5.669 6.279 -1.8705 2.0049 0.9133 80GLY CA 4704 4.867 5.686 6.063 0.0930 -0.1392 -0.0732 80GLY HA1 4705 4.956 5.745 6.082 0.9523 -1.7981 1.3980 80GLY HA2 4706 4.792 5.743 6.011 0.4290 0.6350 0.2895 80GLY C 4707 4.930 5.578 5.976 -0.3764 0.0260 0.1244 80GLY O 4708 4.922 5.579 5.852 -0.2184 -0.6381 0.0459 81GLY N 4709 4.989 5.481 6.046 -0.6010 0.3050 -0.8141 81GLY HN 4710 4.985 5.484 6.145 0.7763 -1.3884 -0.6614 81GLY CA 4711 5.046 5.365 5.986 -0.6141 0.0833 0.1969 81GLY HA1 4712 5.107 5.311 6.056 0.9439 1.0494 -0.3466 81GLY HA2 4713 5.111 5.393 5.904 -0.8619 0.1013 0.0062 81GLY C 4714 4.952 5.262 5.937 -0.5372 -0.1577 -0.2493 81GLY O 4715 4.970 5.202 5.831 0.0200 -0.4030 0.4737 82MET N 4716 4.847 5.238 6.007 0.1155 0.3919 -0.2643 82MET HN 4717 4.827 5.281 6.094 -0.6036 -0.0533 -0.2053 82MET CA 4718 4.741 5.156 5.954 0.7664 -0.3469 -0.6002 82MET HA 4719 4.785 5.066 5.913 -1.5726 -1.4469 -0.8653 82MET CB 4720 4.636 5.100 6.055 0.0664 -0.2720 0.1422 82MET HB1 4721 4.539 5.081 6.005 -1.0502 1.3673 1.5752 82MET HB2 4722 4.602 5.180 6.124 1.5896 0.1077 0.4772 82MET CG 4723 4.683 4.982 6.131 0.3298 -0.6309 -0.8568 82MET HG1 4724 4.589 4.948 6.180 0.0995 3.8558 2.4561 82MET HG2 4725 4.745 5.019 6.215 -0.2871 2.0129 -1.4743 82MET SD 4726 4.760 4.847 6.039 -0.6398 -0.2443 -0.8026 82MET CE 4727 4.632 4.824 5.920 -0.2307 -0.2249 0.0964 82MET HE1 4728 4.529 4.852 5.952 -0.2334 0.8730 -0.8157 82MET HE2 4729 4.630 4.717 5.891 0.7732 -0.1759 -0.1938 82MET HE3 4730 4.652 4.880 5.826 -2.4028 -1.5175 -1.2172 82MET C 4731 4.673 5.222 5.834 -0.0139 0.6689 -0.4692 82MET O 4732 4.655 5.152 5.730 0.1079 -0.1996 -0.2547 83ILE N 4733 4.652 5.356 5.838 0.9165 0.4895 -0.0491 83ILE HN 4734 4.686 5.409 5.915 -0.1020 1.7428 -0.4342 83ILE CA 4735 4.609 5.425 5.715 0.1293 -0.1263 0.4429 83ILE HA 4736 4.523 5.369 5.683 -0.5589 0.6140 0.9568 83ILE CB 4737 4.562 5.566 5.747 -0.1491 0.2021 0.0426 83ILE HB 4738 4.635 5.612 5.818 -0.8766 1.0580 0.2598 83ILE CG2 4739 4.529 5.653 5.625 -0.8075 -0.5136 -0.4257 83ILE HG21 4740 4.480 5.748 5.655 2.0325 0.6235 1.0978 83ILE HG22 4741 4.450 5.601 5.567 -1.7351 -0.1685 0.5011 83ILE HG23 4742 4.615 5.676 5.558 0.3461 0.0912 1.2008 83ILE CG1 4743 4.439 5.566 5.849 0.3303 0.4378 -0.3976 83ILE HG11 4744 4.418 5.670 5.881 0.0710 1.1103 -2.5799 83ILE HG12 4745 4.473 5.503 5.934 1.5595 2.2096 0.5005 83ILE CD 4746 4.301 5.512 5.801 -0.9286 0.5663 -0.0690 83ILE HD1 4747 4.310 5.407 5.766 -1.1908 -0.2719 2.2123 83ILE HD2 4748 4.272 5.574 5.714 3.3966 0.5357 -1.7874 83ILE HD3 4749 4.222 5.513 5.880 -1.1236 -1.7784 -0.1493 83ILE C 4750 4.699 5.426 5.593 0.2737 -0.6849 0.7210 83ILE O 4751 4.662 5.404 5.479 0.2027 -0.3628 0.1807 84PHE N 4752 4.835 5.452 5.607 0.1372 -0.1778 -0.0592 84PHE HN 4753 4.873 5.484 5.694 -2.0220 -0.0641 0.9175 84PHE CA 4754 4.933 5.431 5.501 0.0438 -0.4768 -0.4447 84PHE HA 4755 4.923 5.502 5.420 1.4867 0.7323 0.3669 84PHE CB 4756 5.077 5.457 5.562 0.3746 0.2537 -0.1952 84PHE HB1 4757 5.076 5.396 5.655 -0.6805 -1.4794 -1.2818 84PHE HB2 4758 5.102 5.563 5.586 -0.5481 0.0764 1.8062 84PHE CG 4759 5.191 5.403 5.476 -0.0206 -0.2188 -0.3605 84PHE CD1 4760 5.203 5.453 5.346 0.0973 0.2981 -0.6481 84PHE HD1 4761 5.126 5.515 5.304 0.9127 1.9575 0.1978 84PHE CE1 4762 5.315 5.427 5.266 -0.5670 0.4503 0.5721 84PHE HE1 4763 5.318 5.465 5.165 -0.0029 -0.0235 0.4091 84PHE CZ 4764 5.419 5.348 5.313 0.2197 0.4137 -0.2625 84PHE HZ 4765 5.495 5.316 5.244 -1.6538 -1.8503 -1.4409 84PHE CD2 4766 5.309 5.342 5.524 -0.8458 0.5605 0.1644 84PHE HD2 4767 5.308 5.309 5.627 2.8908 1.0564 0.4965 84PHE CE2 4768 5.416 5.296 5.446 0.2559 0.8294 0.3564 84PHE HE2 4769 5.502 5.249 5.493 3.2457 3.3698 -2.0628 84PHE C 4770 4.929 5.287 5.434 0.2861 -0.6423 0.0512 84PHE O 4771 4.906 5.282 5.313 -0.2150 0.4204 0.1124 85ILE N 4772 4.941 5.178 5.519 -0.0183 0.0231 -0.3091 85ILE HN 4773 4.964 5.191 5.616 -1.0797 -0.9704 0.0957 85ILE CA 4774 4.938 5.047 5.462 -0.4424 -0.1993 -0.0544 85ILE HA 4775 5.013 5.038 5.385 0.2769 -0.3420 0.6469 85ILE CB 4776 4.962 4.936 5.574 0.6171 0.7643 -0.0859 85ILE HB 4777 4.876 4.937 5.644 0.0460 -2.6288 -0.5643 85ILE CG2 4778 4.974 4.798 5.504 0.3630 0.4551 -0.3285 85ILE HG21 4779 5.058 4.798 5.431 0.4480 -0.7764 -0.2460 85ILE HG22 4780 4.876 4.774 5.458 -0.5001 1.2222 1.0266 85ILE HG23 4781 5.001 4.731 5.588 3.3115 1.8302 -0.0435 85ILE CG1 4782 5.090 4.973 5.653 0.3422 0.6382 -0.2042 85ILE HG11 4783 5.106 4.889 5.724 -0.7415 -0.2908 -1.0117 85ILE HG12 4784 5.073 5.063 5.715 0.8387 2.0903 -2.0751 85ILE CD 4785 5.207 4.999 5.569 -0.0241 -0.3400 -0.2097 85ILE HD1 4786 5.298 5.030 5.624 0.7581 -1.3292 -0.9110 85ILE HD2 4787 5.182 5.086 5.503 0.8763 -0.0851 -0.2209 85ILE HD3 4788 5.229 4.910 5.507 -1.1652 -0.0224 -1.1155 85ILE C 4789 4.814 5.013 5.387 -0.1551 0.2944 0.4202 85ILE O 4790 4.816 4.962 5.273 0.3140 -0.6724 0.2535 86LEU N 4791 4.700 5.043 5.446 0.0436 0.3654 -0.5584 86LEU HN 4792 4.712 5.079 5.538 0.0060 1.2403 -0.8900 86LEU CA 4793 4.566 5.014 5.388 0.0319 0.1706 0.0839 86LEU HA 4794 4.580 4.913 5.354 -4.4050 0.1984 -2.5195 86LEU CB 4795 4.455 5.021 5.489 -0.3201 0.2994 -0.1119 86LEU HB1 4796 4.353 5.020 5.445 -0.2337 0.2073 -0.3141 86LEU HB2 4797 4.467 5.113 5.551 0.6964 -1.2064 2.0645 86LEU CG 4798 4.458 4.898 5.592 0.3790 -0.6266 -0.3541 86LEU HG 4799 4.566 4.906 5.615 -0.1278 2.2041 1.6311 86LEU CD1 4800 4.382 4.934 5.716 0.9943 0.5483 -0.0836 86LEU HD11 4801 4.433 5.011 5.776 -0.1417 0.1634 1.4299 86LEU HD12 4802 4.373 4.851 5.790 0.3346 2.3903 1.9885 86LEU HD13 4803 4.281 4.975 5.696 0.8239 0.3669 0.3978 86LEU CD2 4804 4.433 4.762 5.524 0.0149 -0.9381 -0.3482 86LEU HD21 4805 4.458 4.677 5.592 0.9621 -2.2678 -2.2707 86LEU HD22 4806 4.498 4.753 5.435 0.2048 0.2076 -0.3354 86LEU HD23 4807 4.327 4.759 5.490 0.5270 0.5912 -2.2768 86LEU C 4808 4.540 5.083 5.260 -0.8081 0.1737 -0.4389 86LEU O 4809 4.506 5.025 5.158 -0.1589 0.4677 -0.2451 87VAL N 4810 4.570 5.219 5.253 -0.6764 0.2672 -0.1915 87VAL HN 4811 4.604 5.271 5.332 2.6488 -1.7457 -0.0950 87VAL CA 4812 4.536 5.297 5.136 -0.9250 -0.3130 -0.3628 87VAL HA 4813 4.437 5.265 5.110 -0.3477 -1.7430 -0.8759 87VAL CB 4814 4.536 5.447 5.161 -0.1003 -0.3796 0.0504 87VAL HB 4815 4.635 5.476 5.202 0.3995 -1.0644 -0.6282 87VAL CG1 4816 4.508 5.521 5.028 -0.3780 0.0619 -0.6488 87VAL HG11 4817 4.412 5.489 4.982 -0.2527 -1.9516 0.3772 87VAL HG12 4818 4.591 5.502 4.957 1.7356 0.3508 1.6429 87VAL HG13 4819 4.494 5.630 5.048 -2.4757 0.0432 -1.6667 87VAL CG2 4820 4.422 5.477 5.263 -0.5925 0.9880 -0.8244 87VAL HG21 4821 4.436 5.417 5.356 -1.7934 -1.2380 -2.0032 87VAL HG22 4822 4.332 5.425 5.224 -0.7964 -1.4105 2.4092 87VAL HG23 4823 4.408 5.586 5.279 -0.4890 1.0838 -1.3715 87VAL C 4824 4.619 5.250 5.018 0.5600 -0.0864 0.5687 87VAL O 4825 4.558 5.211 4.910 -0.3669 -0.7700 -0.5602 88TYR N 4826 4.754 5.218 5.033 0.2310 -0.4503 -0.7049 88TYR HN 4827 4.787 5.230 5.126 -0.0058 1.8237 -0.8431 88TYR CA 4828 4.835 5.152 4.933 -0.4582 0.0533 0.9321 88TYR HA 4829 4.855 5.217 4.849 -0.0622 -0.1258 0.8871 88TYR CB 4830 4.977 5.133 5.001 0.6234 -0.0951 0.6126 88TYR HB1 4831 4.968 5.079 5.098 -2.9717 -0.6516 0.1081 88TYR HB2 4832 5.019 5.232 5.028 0.9457 0.5674 -2.0640 88TYR CG 4833 5.078 5.063 4.922 -0.3473 -0.7227 0.1187 88TYR CD1 4834 5.180 5.143 4.858 0.5241 0.8602 0.6113 88TYR HD1 4835 5.165 5.249 4.867 0.4091 0.7202 2.4156 88TYR CE1 4836 5.269 5.082 4.766 -0.2966 -0.4881 -0.1510 88TYR HE1 4837 5.340 5.137 4.706 1.9660 -3.4333 -0.3482 88TYR CZ 4838 5.285 4.943 4.768 -0.3780 -0.5916 0.9899 88TYR OH 4839 5.387 4.891 4.685 -0.0820 -0.1557 -0.5370 88TYR HH 4840 5.438 4.966 4.654 -1.3278 0.3665 -1.3663 88TYR CD2 4841 5.090 4.923 4.915 -0.8439 0.3690 0.4960 88TYR HD2 4842 5.013 4.862 4.960 -2.7812 0.2428 -2.7026 88TYR CE2 4843 5.200 4.863 4.850 0.8551 -0.3937 0.4156 88TYR HE2 4844 5.216 4.756 4.848 -1.3190 -0.7792 -2.0229 88TYR C 4845 4.780 5.022 4.880 -0.2645 -0.1544 -0.2866 88TYR O 4846 4.805 4.998 4.761 0.1877 0.1705 0.0170 89CYS N 4847 4.717 4.937 4.963 -0.2019 0.0388 -0.2122 89CYS HN 4848 4.714 4.960 5.060 -1.3247 -1.2120 0.0697 89CYS CA 4849 4.647 4.823 4.910 0.6475 -0.3487 -0.7262 89CYS HA 4850 4.720 4.772 4.849 0.8384 -0.9581 -0.0150 89CYS CB 4851 4.613 4.724 5.022 0.4093 0.1333 -0.0088 89CYS HB1 4852 4.581 4.630 4.972 0.2412 -0.9711 2.0629 89CYS HB2 4853 4.540 4.757 5.098 3.2985 1.3483 2.4561 89CYS SG 4854 4.766 4.673 5.125 0.2852 -0.4444 0.0708 89CYS HG1 4855 4.788 4.794 5.174 2.1536 -1.2012 1.2237 89CYS C 4856 4.517 4.863 4.832 0.1373 0.0838 0.5981 89CYS O 4857 4.486 4.822 4.714 0.1598 0.6229 0.4267 90THR N 4858 4.436 4.943 4.896 0.0017 -0.0792 0.2873 90THR HN 4859 4.464 4.985 4.982 -4.3840 1.2422 1.2952 90THR CA 4860 4.293 4.957 4.854 -0.5935 0.3109 0.3679 90THR HA 4861 4.264 4.864 4.807 1.6505 -0.0166 -0.4904 90THR CB 4862 4.196 4.977 4.970 1.6252 -0.0384 0.2666 90THR HB 4863 4.101 5.014 4.925 1.7800 -1.0111 -0.9019 90THR OG1 4864 4.235 5.071 5.071 -0.1185 -0.3433 -0.0126 90THR HG1 4865 4.312 5.026 5.109 -1.5964 -0.8448 2.6841 90THR CG2 4866 4.162 4.847 5.040 0.5231 -0.0511 -0.0957 90THR HG21 4867 4.111 4.783 4.966 0.7217 1.7064 -1.8145 90THR HG22 4868 4.092 4.867 5.124 -0.3260 1.9548 -1.2116 90THR HG23 4869 4.258 4.801 5.072 -0.2607 0.2341 3.0695 90THR C 4870 4.270 5.064 4.739 -0.2152 -0.4516 0.6239 90THR O 4871 4.166 5.066 4.668 -0.0437 -0.4496 -0.6934 91ALA N 4872 4.368 5.153 4.714 -0.2068 0.2773 0.3152 91ALA HN 4873 4.448 5.159 4.773 -1.1878 -2.7772 2.2072 91ALA CA 4874 4.357 5.261 4.616 0.5589 -0.4440 -0.3218 91ALA HA 4875 4.270 5.311 4.656 1.1868 0.1435 0.3320 91ALA CB 4876 4.482 5.353 4.614 0.0174 -0.6867 0.9013 91ALA HB1 4877 4.483 5.426 4.698 1.5725 -0.6631 0.9031 91ALA HB2 4878 4.472 5.421 4.527 1.7877 -2.7926 -1.0989 91ALA HB3 4879 4.579 5.299 4.604 0.3871 -0.1019 1.2801 91ALA C 4880 4.326 5.220 4.468 0.3553 -0.0435 -0.4722 91ALA O 4881 4.251 5.292 4.403 -0.4362 0.4824 -0.0093 92GLY N 4882 4.380 5.110 4.427 0.0039 0.2054 0.2903 92GLY HN 4883 4.445 5.071 4.491 -0.0883 0.6035 0.6327 92GLY CA 4884 4.361 5.060 4.293 0.1284 -0.2150 0.4229 92GLY HA1 4885 4.441 4.989 4.281 0.7118 0.5999 -0.7473 92GLY HA2 4886 4.370 5.137 4.218 -0.6601 -1.1275 -0.6458 92GLY C 4887 4.221 4.987 4.281 -0.0461 -0.7247 0.0155 92GLY O 4888 4.167 4.965 4.171 -0.1561 -0.3747 -0.0512 93ILE N 4889 4.162 4.950 4.391 -0.2547 -0.0346 -0.2111 93ILE HN 4890 4.191 5.005 4.469 -1.6835 0.8572 -0.2788 93ILE CA 4891 4.038 4.876 4.402 -0.8782 -0.4167 0.0336 93ILE HA 4892 4.020 4.839 4.301 0.4145 0.4604 -0.5441 93ILE CB 4893 4.045 4.765 4.499 -0.3997 -0.1429 0.4312 93ILE HB 4894 4.040 4.809 4.601 0.8181 1.1186 -0.0141 93ILE CG2 4895 3.938 4.660 4.477 -0.6849 -0.5850 0.9725 93ILE HG21 4896 3.943 4.632 4.370 -0.6675 -0.5126 0.9550 93ILE HG22 4897 3.833 4.694 4.493 -1.1458 -1.2082 -0.5131 93ILE HG23 4898 3.965 4.574 4.543 1.1600 -0.0145 1.0181 93ILE CG1 4899 4.177 4.692 4.502 -0.0953 0.0269 0.1082 93ILE HG11 4900 4.170 4.619 4.586 -1.3589 0.3099 0.2634 93ILE HG12 4901 4.255 4.767 4.529 -1.0405 -0.0773 3.7761 93ILE CD 4902 4.224 4.610 4.378 -0.3387 -0.3090 0.4265 93ILE HD1 4903 4.328 4.570 4.377 -0.7836 -1.4917 -0.0433 93ILE HD2 4904 4.221 4.674 4.286 1.3391 0.0100 0.5552 93ILE HD3 4905 4.154 4.526 4.360 0.1673 0.0170 -4.5431 93ILE C 4906 3.918 4.965 4.438 -0.8904 -0.0257 0.0900 93ILE O 4907 3.833 5.001 4.353 0.0100 -0.2879 -0.5507 94SER N 4908 3.898 5.001 4.569 -0.2308 0.3214 0.2947 94SER HN 4909 3.961 4.980 4.643 -0.2786 0.7053 0.4473 94SER CA 4910 3.789 5.084 4.614 0.1450 0.2166 -0.1886 94SER HA 4911 3.698 5.067 4.558 1.5655 -1.8426 -2.0240 94SER CB 4912 3.760 5.055 4.760 -0.2564 -0.8126 0.1140 94SER HB1 4913 3.708 4.958 4.776 1.1024 -1.4320 0.9346 94SER HB2 4914 3.692 5.136 4.793 0.6508 0.2477 -0.5570 94SER OG 4915 3.883 5.065 4.840 -0.1850 0.6693 0.5243 94SER HG1 4916 3.855 5.100 4.924 0.7907 1.4688 0.5452 94SER C 4917 3.814 5.234 4.600 -0.1347 -1.4162 0.3581 94SER O 4918 3.721 5.311 4.596 0.0187 0.0378 0.1553 95GLY N 4919 3.946 5.278 4.616 0.4728 0.3389 0.3133 95GLY HN 4920 4.023 5.214 4.619 1.1098 1.1324 1.6427 95GLY CA 4921 3.984 5.416 4.619 -0.0239 -0.1401 -1.1137 95GLY HA1 4922 3.902 5.471 4.575 0.4706 0.1655 -1.6618 95GLY HA2 4923 4.073 5.430 4.561 1.0196 0.7729 0.6292 95GLY C 4924 4.031 5.444 4.764 -0.0083 -0.2090 0.0860 95GLY O 4925 4.068 5.557 4.793 0.1589 -0.3268 -0.1488 96GLY N 4926 4.016 5.344 4.851 0.0833 0.1756 0.4122 96GLY HN 4927 3.964 5.264 4.822 0.3809 0.3406 -0.6177 96GLY CA 4928 4.078 5.329 4.982 -0.6691 -0.0387 0.0771 96GLY HA1 4929 4.184 5.344 4.974 -0.8213 1.0039 -0.0567 96GLY HA2 4930 4.046 5.243 5.040 0.9546 -0.6875 0.0650 96GLY C 4931 4.037 5.442 5.071 -0.4979 1.1159 0.2879 96GLY O 4932 4.126 5.514 5.118 -0.0832 -0.2960 -0.2610 97HSD N 4933 3.907 5.464 5.086 -0.1020 -0.7338 -0.2540 97HSD HN 4934 3.842 5.395 5.055 -0.2776 -0.0363 -1.5367 97HSD CA 4935 3.863 5.580 5.159 0.3175 0.0100 -0.2749 97HSD HA 4936 3.933 5.659 5.137 2.0756 -1.5112 -0.3946 97HSD CB 4937 3.718 5.620 5.114 -0.0864 -0.3701 -0.2226 97HSD HB1 4938 3.689 5.708 5.176 0.5767 -2.9007 4.0517 97HSD HB2 4939 3.638 5.546 5.133 -1.5297 0.8416 -1.3644 97HSD ND1 4940 3.800 5.651 4.874 0.0578 0.2241 1.1865 97HSD HD1 4941 3.895 5.628 4.893 0.3965 0.0762 -0.5516 97HSD CG 4942 3.705 5.661 4.974 -0.0937 0.7219 -0.8117 97HSD CE1 4943 3.751 5.712 4.760 -0.5796 -0.2536 0.6257 97HSD HE1 4944 3.791 5.712 4.659 0.4186 -4.6159 0.8625 97HSD NE2 4945 3.632 5.765 4.783 -0.4113 0.6667 0.1417 97HSD CD2 4946 3.603 5.730 4.915 0.0928 0.2689 0.3292 97HSD HD2 4947 3.514 5.777 4.955 -0.4489 0.0449 -0.5959 97HSD C 4948 3.862 5.584 5.312 -0.1820 0.5084 -0.1067 97HSD O 4949 3.883 5.689 5.373 -0.0103 -0.2295 -0.0622 98ILE N 4950 3.834 5.463 5.369 -0.1547 0.3070 0.2255 98ILE HN 4951 3.799 5.392 5.309 1.3622 -0.0470 -0.3046 98ILE CA 4952 3.833 5.428 5.509 0.1165 0.5093 -0.6649 98ILE HA 4953 3.810 5.322 5.518 1.5635 0.1564 -0.7844 98ILE CB 4954 3.976 5.423 5.560 -0.0982 0.0097 -0.3969 98ILE HB 4955 4.007 5.529 5.574 1.2863 -0.4708 0.2941 98ILE CG2 4956 3.986 5.346 5.698 0.5236 -0.1788 -0.4529 98ILE HG21 4957 3.919 5.397 5.770 -0.6493 2.4090 -3.1253 98ILE HG22 4958 4.091 5.346 5.736 -0.6092 0.1544 3.0378 98ILE HG23 4959 3.938 5.247 5.689 1.1402 -0.6502 1.1207 98ILE CG1 4960 4.083 5.366 5.461 0.4166 0.0127 0.1465 98ILE HG11 4961 4.178 5.368 5.519 1.1123 3.0979 -0.9023 98ILE HG12 4962 4.090 5.452 5.392 -1.4372 -0.9256 -1.2883 98ILE CD 4963 4.060 5.231 5.394 0.0311 0.0746 -0.6991 98ILE HD1 4964 4.064 5.146 5.464 -0.3648 0.0621 -0.6903 98ILE HD2 4965 4.133 5.200 5.316 0.5945 1.0354 -0.5760 98ILE HD3 4966 3.963 5.229 5.340 -1.1383 0.1616 1.2993 98ILE C 4967 3.732 5.509 5.604 0.2388 0.3849 -0.5378 98ILE O 4968 3.690 5.461 5.708 0.2195 -0.2609 -0.6941 99ASN N 4969 3.694 5.629 5.563 -0.3953 0.1090 0.0844 99ASN HN 4970 3.720 5.656 5.471 -0.6852 1.8945 0.4819 99ASN CA 4971 3.651 5.731 5.648 -0.3301 -0.3701 0.2933 99ASN HA 4972 3.628 5.682 5.741 0.1450 -1.8313 -0.3325 99ASN CB 4973 3.769 5.828 5.681 0.5813 -0.3849 0.6080 99ASN HB1 4974 3.805 5.868 5.584 0.6862 -2.2368 -0.1448 99ASN HB2 4975 3.857 5.774 5.723 0.0062 -1.8166 0.0469 99ASN CG 4976 3.727 5.938 5.780 0.2152 -0.4423 0.9428 99ASN OD1 4977 3.612 5.970 5.810 0.6409 0.0919 -0.3179 99ASN ND2 4978 3.839 5.999 5.848 1.2672 0.2303 -0.1446 99ASN HD21 4979 3.827 6.072 5.916 2.3294 1.7091 -1.4704 99ASN HD22 4980 3.930 5.959 5.837 1.0206 -0.7704 1.2164 99ASN C 4981 3.522 5.794 5.597 -0.5806 0.0758 0.4004 99ASN O 4982 3.527 5.840 5.485 -0.3110 -0.7969 0.5096 100PRO N 4983 3.404 5.798 5.672 -0.7592 -1.0548 0.6799 100PRO CD 4984 3.374 5.702 5.777 -0.0772 -0.2818 0.0954 100PRO HD1 4985 3.423 5.731 5.873 1.1522 1.3168 -0.9606 100PRO HD2 4986 3.412 5.599 5.758 2.1213 0.5003 -0.0401 100PRO CA 4987 3.286 5.861 5.620 -0.0183 0.7899 -0.7570 100PRO HA 4988 3.268 5.802 5.531 -0.1176 -1.0155 0.4221 100PRO CB 4989 3.185 5.834 5.728 -0.6587 -0.2125 -0.2540 100PRO HB1 4990 3.077 5.825 5.704 -0.5021 -2.1590 -0.3854 100PRO HB2 4991 3.205 5.901 5.814 1.2422 -1.8103 0.6140 100PRO CG 4992 3.215 5.694 5.778 -0.1180 -0.1754 0.4413 100PRO HG1 4993 3.180 5.669 5.880 0.7206 -2.9271 0.1391 100PRO HG2 4994 3.171 5.622 5.707 -0.0622 0.8143 -0.6352 100PRO C 4995 3.302 6.008 5.597 -0.4768 0.0011 0.3717 100PRO O 4996 3.236 6.050 5.501 -0.4797 -0.1017 -0.2060 101ALA N 4997 3.387 6.084 5.670 -0.2212 -0.0356 -0.4541 101ALA HN 4998 3.444 6.042 5.740 -0.0259 -1.3718 -1.3816 101ALA CA 4999 3.406 6.227 5.638 1.0068 -0.1549 -0.7187 101ALA HA 5000 3.308 6.271 5.629 1.7805 1.2516 -3.3457 101ALA CB 5001 3.490 6.300 5.741 -0.0552 0.2279 0.5206 101ALA HB1 5002 3.443 6.280 5.840 0.2249 -2.6395 0.1453 101ALA HB2 5003 3.502 6.407 5.715 -1.5255 -0.3904 -3.1754 101ALA HB3 5004 3.593 6.260 5.754 -1.0361 -1.9013 2.4283 101ALA C 5005 3.470 6.241 5.496 0.4499 0.5270 0.5369 101ALA O 5006 3.431 6.328 5.415 -0.1053 0.2211 0.1958 102VAL N 5007 3.568 6.156 5.466 -0.4668 0.2000 0.3413 102VAL HN 5008 3.598 6.090 5.534 0.3714 0.1567 -0.0509 102VAL CA 5009 3.629 6.144 5.329 0.6182 1.2481 -0.6557 102VAL HA 5010 3.661 6.244 5.302 1.1639 0.4562 -3.1439 102VAL CB 5011 3.747 6.053 5.337 0.4234 -0.5121 -0.1721 102VAL HB 5012 3.704 5.957 5.372 -1.5645 0.0295 -1.0021 102VAL CG1 5013 3.809 6.034 5.199 0.3116 0.4359 0.6620 102VAL HG11 5014 3.760 5.957 5.135 -2.2094 1.9233 0.6563 102VAL HG12 5015 3.911 5.994 5.215 0.5258 0.3617 -0.7716 102VAL HG13 5016 3.821 6.131 5.146 0.0735 -0.6249 -1.4462 102VAL CG2 5017 3.856 6.117 5.426 0.3541 0.3601 0.5447 102VAL HG21 5018 3.827 6.123 5.533 1.5131 -0.3449 0.9076 102VAL HG22 5019 3.882 6.221 5.396 0.2544 0.4929 0.9050 102VAL HG23 5020 3.943 6.049 5.419 1.2277 1.4325 0.6551 102VAL C 5021 3.528 6.099 5.224 -0.1145 -0.1871 -0.2373 102VAL O 5022 3.516 6.159 5.118 -0.0246 0.2892 -0.2060 103THR N 5023 3.449 5.995 5.256 0.5767 -0.3992 -0.0352 103THR HN 5024 3.462 5.946 5.341 -0.3158 -1.3499 -0.4212 103THR CA 5025 3.336 5.960 5.172 -0.0038 -0.0179 -0.6496 103THR HA 5026 3.372 5.924 5.077 -1.2458 -1.6381 -0.5275 103THR CB 5027 3.264 5.835 5.227 0.2731 -0.1182 0.1230 103THR HB 5028 3.207 5.861 5.320 -2.0383 0.7515 -1.4393 103THR OG1 5029 3.358 5.733 5.242 -0.3149 0.1725 -0.0092 103THR HG1 5030 3.362 5.697 5.331 2.3011 -0.1334 -0.1711 103THR CG2 5031 3.166 5.779 5.127 0.6366 0.5319 0.1318 103THR HG21 5032 3.078 5.847 5.121 -0.7414 -1.2031 -0.0405 103THR HG22 5033 3.120 5.688 5.171 -0.5129 1.4400 0.9015 103THR HG23 5034 3.208 5.754 5.027 2.1136 -0.2645 0.9268 103THR C 5035 3.228 6.073 5.154 -0.2352 -0.0431 0.1033 103THR O 5036 3.175 6.090 5.043 -0.6031 -0.1242 0.4460 104PHE N 5037 3.193 6.151 5.262 0.0405 0.6474 0.2247 104PHE HN 5038 3.238 6.137 5.350 1.9773 4.0321 -0.0641 104PHE CA 5039 3.114 6.269 5.249 -0.5831 0.7638 0.0628 104PHE HA 5040 3.026 6.244 5.191 0.5381 0.7317 -1.6954 104PHE CB 5041 3.071 6.327 5.388 0.3057 0.0186 -0.1109 104PHE HB1 5042 3.160 6.357 5.447 -0.7350 0.9514 1.0149 104PHE HB2 5043 3.037 6.246 5.456 -1.6224 -0.2258 -1.2851 104PHE CG 5044 2.975 6.434 5.392 0.3601 0.7120 0.6280 104PHE CD1 5045 2.832 6.420 5.368 -1.0552 -0.0345 -0.1293 104PHE HD1 5046 2.801 6.319 5.344 -0.6956 -0.4260 0.9633 104PHE CE1 5047 2.743 6.522 5.393 -0.2121 -0.6415 -0.6735 104PHE HE1 5048 2.640 6.507 5.365 -0.2817 0.8268 -1.2933 104PHE CZ 5049 2.793 6.650 5.423 0.1814 0.3209 0.2485 104PHE HZ 5050 2.724 6.732 5.419 1.3329 1.2958 -0.2657 104PHE CD2 5051 3.019 6.562 5.430 1.0906 -0.4449 0.6809 104PHE HD2 5052 3.124 6.578 5.452 1.3064 0.8328 -1.1160 104PHE CE2 5053 2.929 6.674 5.442 0.2737 0.6786 -0.9279 104PHE HE2 5054 2.951 6.774 5.475 -1.0725 0.5678 0.4408 104PHE C 5055 3.177 6.383 5.170 0.6038 0.4946 -0.2979 104PHE O 5056 3.119 6.444 5.085 0.3945 -0.4814 0.3057 105GLY N 5057 3.304 6.396 5.189 -0.3798 0.0850 0.0884 105GLY HN 5058 3.350 6.349 5.264 0.7297 -1.0479 -1.2617 105GLY CA 5059 3.383 6.499 5.128 0.1479 0.0345 0.3356 105GLY HA1 5060 3.478 6.474 5.172 0.7018 3.6414 1.5537 105GLY HA2 5061 3.345 6.598 5.148 -0.7946 0.3256 -2.4175 105GLY C 5062 3.394 6.481 4.979 0.2045 0.1981 -0.6663 105GLY O 5063 3.381 6.576 4.902 0.5665 0.6414 -0.1592 106LEU N 5064 3.405 6.361 4.930 -0.2125 -0.4754 -0.4078 106LEU HN 5065 3.414 6.276 4.982 2.1359 -0.2299 -0.3047 106LEU CA 5066 3.420 6.331 4.783 -0.0124 0.1621 -0.0487 106LEU HA 5067 3.469 6.415 4.736 -0.1248 0.2465 -0.0149 106LEU CB 5068 3.501 6.208 4.752 -0.2845 -0.8032 0.3872 106LEU HB1 5069 3.506 6.182 4.644 1.7752 -1.4516 0.5930 106LEU HB2 5070 3.462 6.116 4.802 1.2062 -1.4076 0.5074 106LEU CG 5071 3.652 6.218 4.790 -0.3247 0.9546 0.1183 106LEU HG 5072 3.674 6.270 4.885 0.1844 0.9833 -0.0156 106LEU CD1 5073 3.699 6.070 4.805 -0.2966 -0.9010 0.0185 106LEU HD11 5074 3.674 6.020 4.709 1.1893 -0.0063 -0.8715 106LEU HD12 5075 3.639 6.025 4.887 -1.8320 -1.0276 -1.1258 106LEU HD13 5076 3.808 6.060 4.823 -0.2912 0.0267 0.5537 106LEU CD2 5077 3.729 6.289 4.678 0.0280 0.7834 0.0477 106LEU HD21 5078 3.692 6.388 4.643 0.1641 0.0157 -2.4855 106LEU HD22 5079 3.732 6.223 4.589 5.2211 -0.8416 1.0578 106LEU HD23 5080 3.838 6.299 4.699 0.1046 -0.0163 0.0608 106LEU C 5081 3.279 6.320 4.714 -0.2318 0.0844 -0.5631 106LEU O 5082 3.268 6.343 4.597 -0.3646 -0.1988 -0.2205 107LEU N 5083 3.174 6.302 4.794 -0.5533 0.0176 -0.5887 107LEU HN 5084 3.186 6.264 4.885 -4.9650 -2.5259 -0.7817 107LEU CA 5085 3.034 6.326 4.747 0.7520 0.4349 -0.9868 107LEU HA 5086 3.022 6.279 4.651 0.6844 -1.2563 -0.2064 107LEU CB 5087 2.943 6.265 4.859 0.0971 -0.3329 -0.6609 107LEU HB1 5088 2.999 6.288 4.952 -0.2936 0.7778 -0.6895 107LEU HB2 5089 2.947 6.157 4.833 -0.4428 -0.2643 -1.0488 107LEU CG 5090 2.794 6.302 4.860 0.7927 0.4380 -0.1843 107LEU HG 5091 2.774 6.411 4.859 -2.1432 -0.0373 0.4345 107LEU CD1 5092 2.721 6.250 4.733 0.7984 0.3017 -0.5058 107LEU HD11 5093 2.779 6.227 4.641 1.0071 -0.7737 -0.1206 107LEU HD12 5094 2.638 6.319 4.705 0.6171 0.6914 0.9149 107LEU HD13 5095 2.683 6.150 4.761 0.8900 0.2797 -0.4615 107LEU CD2 5096 2.737 6.261 5.000 0.0705 -0.1968 -0.0560 107LEU HD21 5097 2.732 6.150 4.999 -0.2681 -0.1960 0.8161 107LEU HD22 5098 2.634 6.298 5.023 -0.6299 -2.3950 0.6065 107LEU HD23 5099 2.797 6.289 5.088 1.3370 -0.6970 -0.7281 107LEU C 5100 3.000 6.472 4.713 -0.5912 0.5366 0.1303 107LEU O 5101 2.954 6.498 4.600 -0.3984 0.2922 0.4854 108LEU N 5102 3.034 6.573 4.800 -0.3396 -0.3859 -0.9676 108LEU HN 5103 3.071 6.543 4.888 0.0134 4.0192 0.6358 108LEU CA 5104 3.022 6.716 4.783 -0.2674 0.8096 -0.2518 108LEU HA 5105 2.919 6.741 4.759 0.1307 1.6529 -1.1529 108LEU CB 5106 3.066 6.788 4.915 -0.2759 -0.6021 0.1435 108LEU HB1 5107 3.058 6.897 4.894 1.8918 -0.8001 -2.2273 108LEU HB2 5108 3.177 6.782 4.929 -0.1690 -0.1761 -0.4824 108LEU CG 5109 2.985 6.769 5.033 0.8630 -0.4757 0.1176 108LEU HG 5110 2.987 6.665 5.073 -1.0420 -0.7612 -0.4427 108LEU CD1 5111 3.049 6.855 5.138 0.3244 0.5823 -0.4644 108LEU HD11 5112 3.157 6.833 5.152 0.0821 -1.0872 -1.0068 108LEU HD12 5113 2.998 6.835 5.235 0.2605 -1.1697 -0.8196 108LEU HD13 5114 3.043 6.963 5.113 -0.0003 0.3436 -1.4328 108LEU CD2 5115 2.834 6.798 5.023 0.5459 -0.0521 0.0622 108LEU HD21 5116 2.787 6.737 4.943 1.0723 -1.1811 0.5906 108LEU HD22 5117 2.816 6.905 4.996 -1.1604 0.0215 1.3436 108LEU HD23 5118 2.784 6.775 5.119 -0.1501 -1.9451 -0.7188 108LEU C 5119 3.112 6.762 4.667 -0.5620 0.0240 -0.8135 108LEU O 5120 3.074 6.851 4.587 0.1364 0.2374 0.6732 109ALA N 5121 3.237 6.701 4.646 -0.4039 -0.1142 -0.2891 109ALA HN 5122 3.283 6.640 4.710 0.7401 2.6937 1.7897 109ALA CA 5123 3.313 6.728 4.526 0.6573 -0.2497 0.4697 109ALA HA 5124 3.338 6.833 4.525 0.5614 -0.2142 -1.2135 109ALA CB 5125 3.447 6.652 4.546 0.5137 -0.1974 -0.4142 109ALA HB1 5126 3.480 6.616 4.446 -0.7893 0.9368 -1.3043 109ALA HB2 5127 3.434 6.559 4.607 -0.5884 -1.7426 -2.8386 109ALA HB3 5128 3.521 6.728 4.578 0.6896 -0.2748 -0.6365 109ALA C 5129 3.240 6.691 4.396 0.6662 0.0608 -0.6322 109ALA O 5130 3.250 6.758 4.296 -0.0446 -0.7491 0.4033 110ARG N 5131 3.148 6.588 4.399 -0.6629 0.4674 -0.5769 110ARG HN 5132 3.132 6.546 4.488 2.1744 1.0055 0.2697 110ARG CA 5133 3.081 6.524 4.288 0.2549 0.6992 -0.3324 110ARG HA 5134 2.995 6.479 4.335 0.0508 2.4259 1.0788 110ARG CB 5135 3.007 6.605 4.184 -0.4814 0.1756 0.4493 110ARG HB1 5136 2.991 6.531 4.103 0.1910 -0.4762 0.8947 110ARG HB2 5137 3.082 6.677 4.145 0.8492 -0.6253 1.4310 110ARG CG 5138 2.874 6.676 4.225 0.6122 -0.4054 0.2544 110ARG HG1 5139 2.805 6.590 4.235 2.1344 -2.0529 -2.1213 110ARG HG2 5140 2.845 6.736 4.136 -0.6651 -1.1162 0.1825 110ARG CD 5141 2.878 6.768 4.343 -0.2323 0.1592 -1.0425 110ARG HD1 5142 2.976 6.819 4.343 -0.7381 1.3382 2.1137 110ARG HD2 5143 2.877 6.727 4.446 2.2737 1.4975 -0.4099 110ARG NE 5144 2.768 6.875 4.342 -0.1895 -0.3058 0.2952 110ARG HE 5145 2.685 6.855 4.291 -0.1233 1.5275 -0.6151 110ARG CZ 5146 2.779 6.999 4.405 0.6450 1.1145 0.3581 110ARG NH1 5147 2.692 7.091 4.364 0.1503 0.1372 -0.1486 110ARG HH11 5148 2.696 7.185 4.398 1.8936 -0.6299 2.0097 110ARG HH12 5149 2.616 7.050 4.312 -0.5739 -0.0310 0.9918 110ARG NH2 5150 2.879 7.026 4.486 -0.0397 -0.0396 -0.2844 110ARG HH21 5151 2.948 6.959 4.515 -0.5870 -0.4354 0.1209 110ARG HH22 5152 2.893 7.125 4.496 2.3782 -0.4995 2.1144 110ARG C 5153 3.161 6.409 4.233 0.3674 0.3869 0.4620 110ARG O 5154 3.139 6.350 4.126 -0.1777 -0.4451 -0.2750 111LYS N 5155 3.262 6.366 4.310 -0.3996 -0.0461 -0.2092 111LYS HN 5156 3.267 6.404 4.403 -1.8323 -0.7788 0.1923 111LYS CA 5157 3.348 6.257 4.275 -0.7433 -0.5207 -0.7693 111LYS HA 5158 3.357 6.262 4.167 -0.5581 -1.0224 -0.7770 111LYS CB 5159 3.493 6.258 4.337 -1.2784 -0.1968 0.5462 111LYS HB1 5160 3.544 6.163 4.313 -0.0212 0.7543 -0.7785 111LYS HB2 5161 3.470 6.268 4.445 -2.1532 1.4347 0.2400 111LYS CG 5162 3.579 6.384 4.281 0.6319 -0.5123 -0.5995 111LYS HG1 5163 3.662 6.398 4.353 1.6074 1.1804 -1.9664 111LYS HG2 5164 3.519 6.477 4.282 0.2962 -0.7320 0.2041 111LYS CD 5165 3.643 6.368 4.142 -0.4543 -0.3425 -0.0719 111LYS HD1 5166 3.557 6.370 4.072 0.0543 -0.6348 -0.7147 111LYS HD2 5167 3.688 6.266 4.143 -0.5353 -0.4011 -1.1856 111LYS CE 5168 3.750 6.470 4.109 0.4113 -0.1508 -0.0026 111LYS HE1 5169 3.837 6.484 4.177 -1.5757 0.3582 2.5904 111LYS HE2 5170 3.695 6.567 4.105 -1.5371 -1.1632 1.0989 111LYS NZ 5171 3.803 6.450 3.966 0.1565 0.1955 0.4982 111LYS HZ1 5172 3.851 6.535 3.930 -0.1238 0.0156 -0.3159 111LYS HZ2 5173 3.724 6.422 3.904 0.9892 -0.1663 -0.4161 111LYS HZ3 5174 3.873 6.374 3.963 1.6791 1.5734 -0.4374 111LYS C 5175 3.289 6.120 4.307 0.5985 0.0993 -0.1616 111LYS O 5176 3.315 6.027 4.231 -0.0160 -0.9523 0.3165 112VAL N 5177 3.203 6.114 4.404 -0.2551 0.7760 -0.0064 112VAL HN 5178 3.170 6.197 4.450 2.1916 1.2677 1.0085 112VAL CA 5179 3.138 5.987 4.443 0.3564 0.0695 -0.2802 112VAL HA 5180 3.186 5.910 4.385 0.5665 0.7721 -1.0573 112VAL CB 5181 3.172 5.961 4.587 0.3372 0.0807 -0.6437 112VAL HB 5182 3.143 6.047 4.652 -2.9202 -0.4291 -1.2503 112VAL CG1 5183 3.105 5.827 4.633 0.2655 -0.0916 -0.2810 112VAL HG11 5184 3.137 5.750 4.560 -0.8366 0.6797 -1.6333 112VAL HG12 5185 2.994 5.835 4.626 0.3754 0.8560 -1.1305 112VAL HG13 5186 3.124 5.805 4.740 -0.7995 0.0899 -0.0417 112VAL CG2 5187 3.324 5.930 4.600 0.2211 0.1458 -0.0015 112VAL HG21 5188 3.382 6.023 4.584 0.9997 -0.6742 -2.3988 112VAL HG22 5189 3.363 5.857 4.526 -0.1434 0.8383 -0.8956 112VAL HG23 5190 3.353 5.901 4.703 -0.4104 -0.5221 0.0037 112VAL C 5191 2.985 5.999 4.430 0.1852 -0.3340 -0.0170 112VAL O 5192 2.929 6.106 4.454 0.1676 -0.2864 0.2850 113SER N 5193 2.911 5.903 4.374 0.0928 -0.3541 0.0868 113SER HN 5194 2.958 5.832 4.322 -0.5313 -0.9157 0.2792 113SER CA 5195 2.768 5.894 4.391 -0.3629 -0.0392 -0.3463 113SER HA 5196 2.724 5.985 4.354 -0.3112 0.8885 1.7473 113SER CB 5197 2.700 5.795 4.295 0.1587 -0.4448 0.1451 113SER HB1 5198 2.755 5.812 4.200 0.6719 -1.8124 0.1737 113SER HB2 5199 2.595 5.832 4.287 1.4162 3.4741 0.0441 113SER OG 5200 2.717 5.656 4.330 0.6796 -0.0810 0.6019 113SER HG1 5201 2.754 5.617 4.250 -0.5763 -0.8214 0.3511 113SER C 5202 2.716 5.881 4.536 -0.2282 0.4352 -0.8395 113SER O 5203 2.781 5.822 4.620 0.5249 -0.4751 -0.1530 114LEU N 5204 2.593 5.931 4.568 -0.2906 0.4400 0.8182 114LEU HN 5205 2.535 5.973 4.499 -0.0445 2.1802 1.6249 114LEU CA 5206 2.526 5.905 4.693 -0.3074 0.0632 0.0523 114LEU HA 5207 2.597 5.939 4.768 1.3605 -1.2380 -0.8789 114LEU CB 5208 2.396 5.987 4.709 0.0067 0.7163 -0.0728 114LEU HB1 5209 2.328 5.960 4.625 -0.1498 -3.0862 1.0991 114LEU HB2 5210 2.428 6.093 4.700 3.3311 -0.1790 -0.4028 114LEU CG 5211 2.329 5.981 4.851 0.3471 0.0898 0.1802 114LEU HG 5212 2.315 5.874 4.877 2.5816 -0.0060 1.1825 114LEU CD1 5213 2.424 6.036 4.963 0.0656 0.2228 -0.4277 114LEU HD11 5214 2.459 6.140 4.946 0.5676 0.1662 0.2133 114LEU HD12 5215 2.512 5.968 4.977 0.0217 0.3264 0.3798 114LEU HD13 5216 2.378 6.049 5.063 0.8022 1.0720 -0.1891 114LEU CD2 5217 2.188 6.055 4.855 0.7541 0.0087 0.8047 114LEU HD21 5218 2.198 6.164 4.836 1.7130 -0.2434 -0.2368 114LEU HD22 5219 2.134 6.027 4.949 -0.0968 -2.2736 -0.2962 114LEU HD23 5220 2.134 6.022 4.764 3.8532 0.8952 -1.5124 114LEU C 5221 2.495 5.760 4.715 0.5693 0.6228 -0.7933 114LEU O 5222 2.509 5.709 4.826 0.0767 0.0119 -0.0783 115ILE N 5223 2.459 5.682 4.616 0.0315 -0.0400 0.3554 115ILE HN 5224 2.447 5.720 4.524 0.4929 2.4200 1.2230 115ILE CA 5225 2.448 5.537 4.630 -0.0667 0.7528 0.6897 115ILE HA 5226 2.382 5.522 4.714 -4.0872 2.2254 -1.8819 115ILE CB 5227 2.374 5.472 4.514 1.0178 0.5646 0.5099 115ILE HB 5228 2.410 5.508 4.415 -1.6138 0.6898 -0.4863 115ILE CG2 5229 2.383 5.319 4.513 -0.1584 0.9673 0.0428 115ILE HG21 5230 2.482 5.275 4.493 -0.1238 1.3496 -0.6344 115ILE HG22 5231 2.316 5.276 4.436 0.7695 -2.7813 1.1255 115ILE HG23 5232 2.358 5.285 4.616 0.5434 2.6387 0.8065 115ILE CG1 5233 2.225 5.520 4.502 -0.2781 -0.1662 0.5650 115ILE HG11 5234 2.188 5.479 4.405 1.0064 0.9495 -0.4357 115ILE HG12 5235 2.217 5.631 4.499 -0.4943 -0.1140 2.2166 115ILE CD 5236 2.133 5.472 4.615 -0.3148 -0.8072 -0.3993 115ILE HD1 5237 2.148 5.364 4.635 0.5481 -1.2660 -3.1507 115ILE HD2 5238 2.026 5.486 4.590 -0.0819 3.1046 0.1087 115ILE HD3 5239 2.147 5.536 4.706 -0.5392 -0.1516 -0.8145 115ILE C 5240 2.585 5.472 4.670 0.2951 -0.2918 0.2080 115ILE O 5241 2.595 5.392 4.765 -0.2967 -0.6653 -0.0823 116ARG N 5242 2.695 5.508 4.600 0.2656 0.1967 -0.2859 116ARG HN 5243 2.693 5.560 4.515 0.1940 -0.4820 -0.7058 116ARG CA 5244 2.828 5.464 4.644 0.2484 -0.4279 -0.5519 116ARG HA 5245 2.828 5.356 4.650 2.7466 -0.5882 -2.3808 116ARG CB 5246 2.936 5.487 4.534 0.5185 -0.3357 0.1498 116ARG HB1 5247 2.943 5.594 4.506 0.2999 -0.0216 1.2361 116ARG HB2 5248 2.910 5.419 4.450 -0.0092 0.3900 -0.2789 116ARG CG 5249 3.084 5.447 4.578 0.2436 -0.5023 -0.0719 116ARG HG1 5250 3.062 5.343 4.612 0.1880 -0.3322 0.4243 116ARG HG2 5251 3.110 5.508 4.667 -2.1109 -0.4615 0.6619 116ARG CD 5252 3.194 5.453 4.477 0.4595 -0.3426 0.0538 116ARG HD1 5253 3.287 5.413 4.523 -0.9314 -2.6742 1.0508 116ARG HD2 5254 3.216 5.554 4.438 -0.3376 0.0355 0.5636 116ARG NE 5255 3.150 5.368 4.364 0.2155 0.7708 0.0010 116ARG HE 5256 3.076 5.394 4.302 0.7738 0.3078 -0.8648 116ARG CZ 5257 3.217 5.268 4.316 -0.1985 -0.5545 -0.4713 116ARG NH1 5258 3.320 5.202 4.367 0.4393 -0.5296 -0.2199 116ARG HH11 5259 3.348 5.234 4.457 -0.6092 2.0715 -0.7186 116ARG HH12 5260 3.376 5.141 4.311 0.5476 -1.1402 0.5381 116ARG NH2 5261 3.167 5.228 4.204 0.0659 0.0840 0.6498 116ARG HH21 5262 3.081 5.270 4.175 0.7060 0.7980 -0.2809 116ARG HH22 5263 3.204 5.155 4.145 0.0800 1.0109 -0.5330 116ARG C 5264 2.869 5.509 4.778 -0.0730 -0.3112 -0.2471 116ARG O 5265 2.917 5.427 4.855 0.0288 0.2259 -0.2474 117ALA N 5266 2.840 5.633 4.817 -0.1581 -0.1000 -0.6056 117ALA HN 5267 2.789 5.691 4.754 -1.6207 -0.7747 -0.1059 117ALA CA 5268 2.874 5.690 4.947 -0.1712 0.3919 -0.1112 117ALA HA 5269 2.980 5.675 4.961 -0.0441 -0.5527 -1.8722 117ALA CB 5270 2.853 5.838 4.959 -0.7312 0.2752 0.1782 117ALA HB1 5271 2.750 5.868 4.933 -0.5861 1.2037 0.6172 117ALA HB2 5272 2.925 5.889 4.891 0.2363 -1.6024 -0.3025 117ALA HB3 5273 2.866 5.881 5.061 -1.9160 -0.8770 0.8363 117ALA C 5274 2.796 5.625 5.063 0.0482 0.0120 -0.2019 117ALA O 5275 2.853 5.584 5.163 -0.3894 -0.5398 -0.7429 118VAL N 5276 2.663 5.606 5.050 0.1323 0.5529 -0.5051 118VAL HN 5277 2.621 5.639 4.966 -0.4391 1.2793 0.0458 118VAL CA 5278 2.589 5.536 5.154 0.6151 -0.6092 0.0857 118VAL HA 5279 2.608 5.588 5.246 0.2138 -0.2745 -0.0161 118VAL CB 5280 2.437 5.543 5.152 0.2439 -1.0841 0.6606 118VAL HB 5281 2.409 5.648 5.128 3.0647 -0.5173 -0.5205 118VAL CG1 5282 2.374 5.462 5.045 0.6041 0.6047 0.0926 118VAL HG11 5283 2.403 5.355 5.053 1.1458 0.7349 -0.0821 118VAL HG12 5284 2.410 5.489 4.943 -0.8586 -0.8028 -0.8465 118VAL HG13 5285 2.265 5.462 5.024 0.4234 0.2908 0.9948 118VAL CG2 5286 2.368 5.507 5.286 0.5916 -0.0183 -0.4766 118VAL HG21 5287 2.379 5.400 5.311 -1.1318 0.0682 0.8993 118VAL HG22 5288 2.259 5.527 5.276 0.4637 0.2346 1.2045 118VAL HG23 5289 2.414 5.576 5.360 1.6184 1.6441 -2.5722 118VAL C 5290 2.638 5.396 5.177 0.0737 0.1040 -0.4383 118VAL O 5291 2.663 5.349 5.286 0.1539 0.4091 0.6786 119GLY N 5292 2.667 5.329 5.070 -0.0668 1.2763 0.4558 119GLY HN 5293 2.647 5.362 4.979 1.4286 -2.6701 -1.5341 119GLY CA 5294 2.721 5.188 5.078 0.0549 -0.5154 0.0833 119GLY HA1 5295 2.721 5.149 4.978 -1.9225 0.4263 -0.3354 119GLY HA2 5296 2.659 5.121 5.135 1.3041 -2.4749 -0.7566 119GLY C 5297 2.857 5.181 5.127 0.0426 0.0602 -0.5580 119GLY O 5298 2.882 5.083 5.196 0.4220 -0.0348 0.2726 120TYR N 5299 2.943 5.278 5.093 -1.1842 0.3157 0.9865 120TYR HN 5300 2.917 5.356 5.037 -1.3536 0.3716 1.1417 120TYR CA 5301 3.080 5.285 5.144 -0.1949 -0.5076 0.3191 120TYR HA 5302 3.123 5.186 5.141 1.2956 0.1343 -1.2750 120TYR CB 5303 3.163 5.396 5.074 -1.5795 -0.6787 -0.6427 120TYR HB1 5304 3.240 5.428 5.147 -0.8989 -0.8379 -1.2788 120TYR HB2 5305 3.105 5.489 5.053 0.6235 1.5169 2.2130 120TYR CG 5306 3.228 5.351 4.949 -0.2657 -0.5755 0.4230 120TYR CD1 5307 3.189 5.240 4.867 0.4140 0.1083 -0.2836 120TYR HD1 5308 3.106 5.178 4.896 0.8999 -0.1753 0.5408 120TYR CE1 5309 3.276 5.205 4.764 0.2433 -1.1421 0.8814 120TYR HE1 5310 3.247 5.126 4.696 -1.0470 0.7569 -0.8929 120TYR CZ 5311 3.385 5.289 4.721 0.2574 0.6354 -0.5943 120TYR OH 5312 3.461 5.263 4.606 0.1370 -0.4336 0.2040 120TYR HH 5313 3.551 5.286 4.630 -0.5799 -0.4676 3.2886 120TYR CD2 5314 3.342 5.431 4.912 0.5148 -0.5741 -0.8842 120TYR HD2 5315 3.378 5.507 4.981 2.7064 -1.8909 -0.4605 120TYR CE2 5316 3.417 5.397 4.803 0.7805 0.3182 0.3801 120TYR HE2 5317 3.494 5.466 4.770 -0.0341 0.6863 -0.7998 120TYR C 5318 3.072 5.321 5.293 0.0815 -0.2279 -0.2976 120TYR O 5319 3.144 5.261 5.378 -0.2174 0.5365 -0.9438 121MET N 5320 2.985 5.418 5.344 -0.3801 -0.1313 0.2037 121MET HN 5321 2.922 5.473 5.291 -1.8597 -1.2415 0.7535 121MET CA 5322 2.962 5.452 5.480 -0.4910 0.1374 -0.1154 121MET HA 5323 3.056 5.486 5.520 0.5926 -3.8303 1.1170 121MET CB 5324 2.867 5.578 5.494 -0.0564 -0.0415 -0.7233 121MET HB1 5325 2.849 5.592 5.603 0.0931 2.1098 -0.9353 121MET HB2 5326 2.769 5.554 5.447 -0.0644 -0.2025 -0.6279 121MET CG 5327 2.935 5.706 5.446 0.4820 -1.0221 -1.0414 121MET HG1 5328 2.931 5.711 5.335 1.2552 0.4497 -1.0273 121MET HG2 5329 3.037 5.715 5.488 -0.1487 -0.1949 0.3795 121MET SD 5330 2.829 5.842 5.496 0.2195 -0.0298 0.0183 121MET CE 5331 2.905 5.981 5.403 -0.3200 -0.8813 0.5511 121MET HE1 5332 2.957 6.052 5.471 0.0324 -0.2056 -0.3929 121MET HE2 5333 2.836 6.039 5.339 0.4277 -0.2857 0.2693 121MET HE3 5334 2.990 5.951 5.338 0.8854 -0.0210 1.6828 121MET C 5335 2.916 5.332 5.566 -0.7528 -0.1971 -0.1810 121MET O 5336 2.977 5.292 5.672 0.2354 -0.1332 0.2947 122VAL N 5337 2.818 5.264 5.509 -0.3809 0.5515 0.1221 122VAL HN 5338 2.779 5.288 5.421 0.5432 -0.9064 -0.7213 122VAL CA 5339 2.780 5.132 5.562 -0.7336 -0.3376 -0.5326 122VAL HA 5340 2.754 5.146 5.666 0.7155 -1.3186 -0.0043 122VAL CB 5341 2.658 5.080 5.484 0.0417 -0.2598 0.4884 122VAL HB 5342 2.676 5.098 5.376 0.3319 -1.8359 0.2489 122VAL CG1 5343 2.623 4.928 5.500 -0.3868 -0.1174 0.3407 122VAL HG11 5344 2.613 4.915 5.610 1.5415 -0.9440 0.4693 122VAL HG12 5345 2.705 4.857 5.474 -0.4296 -0.5456 1.3261 122VAL HG13 5346 2.534 4.912 5.436 -0.1743 1.0673 -0.2641 122VAL CG2 5347 2.532 5.161 5.534 -0.5865 -0.0967 -0.5092 122VAL HG21 5348 2.540 5.271 5.525 0.2239 -0.2851 -2.9156 122VAL HG22 5349 2.509 5.130 5.638 -0.9479 -0.1661 -0.6110 122VAL HG23 5350 2.446 5.140 5.467 -0.1417 2.4114 -1.9870 122VAL C 5351 2.889 5.024 5.571 -0.2480 -0.4077 -0.6309 122VAL O 5352 2.906 4.964 5.679 0.4764 -0.0157 -0.3804 123ALA N 5353 2.963 5.005 5.464 -0.4751 0.0873 0.4271 123ALA HN 5354 2.943 5.056 5.380 -1.4966 -0.3783 0.3770 123ALA CA 5355 3.075 4.913 5.466 0.4316 0.1684 -0.4940 123ALA HA 5356 3.048 4.811 5.488 -0.6705 1.0333 2.8636 123ALA CB 5357 3.138 4.911 5.328 0.5639 1.0509 0.2666 123ALA HB1 5358 3.209 4.826 5.336 1.5251 1.9227 1.2529 123ALA HB2 5359 3.171 5.010 5.288 1.4153 -0.3429 -2.7587 123ALA HB3 5360 3.054 4.886 5.259 0.1949 0.4002 0.9412 123ALA C 5361 3.182 4.956 5.563 -0.2424 0.0556 -0.2155 123ALA O 5362 3.225 4.878 5.652 -0.2287 -0.1736 -0.9635 124GLN N 5363 3.213 5.089 5.568 -0.1599 -0.0523 0.6891 124GLN HN 5364 3.169 5.156 5.509 -0.2108 -0.7440 -0.0943 124GLN CA 5365 3.312 5.137 5.662 0.1363 0.4165 -0.7341 124GLN HA 5366 3.398 5.075 5.642 0.8139 1.2288 -0.3985 124GLN CB 5367 3.339 5.281 5.635 -0.6061 -0.1871 0.0005 124GLN HB1 5368 3.399 5.329 5.716 0.2932 1.3336 -1.4823 124GLN HB2 5369 3.252 5.347 5.614 0.3413 0.8780 -0.7234 124GLN CG 5370 3.424 5.300 5.501 0.4128 -0.2483 -0.0720 124GLN HG1 5371 3.375 5.240 5.421 0.9740 0.8970 -1.3119 124GLN HG2 5372 3.530 5.272 5.519 -0.3581 -1.8896 2.4903 124GLN CD 5373 3.413 5.444 5.446 0.4580 0.0685 -0.3148 124GLN OE1 5374 3.363 5.549 5.491 -0.3944 0.7123 -0.0396 124GLN NE2 5375 3.471 5.455 5.327 -0.0175 -0.2687 0.0731 124GLN HE21 5376 3.536 5.385 5.299 -0.6306 -1.4516 1.5245 124GLN HE22 5377 3.483 5.547 5.289 0.2620 -0.0394 0.7022 124GLN C 5378 3.274 5.120 5.808 -0.7081 0.1565 -0.1415 124GLN O 5379 3.344 5.048 5.881 0.3863 0.1739 -0.1910 125CYS N 5380 3.152 5.171 5.847 0.5874 -0.1295 0.3785 125CYS HN 5381 3.097 5.218 5.779 -1.2643 -0.0900 1.8356 125CYS CA 5382 3.088 5.151 5.979 -0.7181 0.0380 -0.2017 125CYS HA 5383 3.150 5.205 6.049 -0.6000 2.5955 -2.1493 125CYS CB 5384 2.949 5.214 5.979 0.4747 0.2565 0.5532 125CYS HB1 5385 2.895 5.189 6.073 -2.1218 -2.7971 -1.5342 125CYS HB2 5386 2.880 5.183 5.898 0.5296 -0.5714 0.8160 125CYS SG 5387 2.966 5.389 5.971 0.3092 0.0527 -0.0614 125CYS HG1 5388 3.005 5.391 5.844 1.4530 0.8840 0.2854 125CYS C 5389 3.066 5.013 6.029 -0.4527 -0.2410 -0.3884 125CYS O 5390 3.091 4.982 6.143 -0.0391 -0.1154 -0.4691 126LEU N 5391 3.012 4.920 5.946 0.4536 0.1302 0.4822 126LEU HN 5392 2.978 4.937 5.854 0.1960 2.3267 0.9319 126LEU CA 5393 3.014 4.772 5.965 -0.1601 -0.1035 -0.3381 126LEU HA 5394 2.952 4.749 6.051 1.3779 -2.4604 0.2302 126LEU CB 5395 2.955 4.694 5.849 -0.8814 0.1118 0.9118 126LEU HB1 5396 2.988 4.588 5.847 -0.3205 0.2915 -0.4393 126LEU HB2 5397 2.987 4.756 5.762 0.9427 -1.2942 0.5382 126LEU CG 5398 2.792 4.693 5.843 0.4067 -0.1872 -1.4382 126LEU HG 5399 2.748 4.794 5.839 -1.6687 -0.8852 1.1648 126LEU CD1 5400 2.746 4.618 5.714 -0.0956 -0.1622 -0.6091 126LEU HD11 5401 2.804 4.643 5.623 0.4070 0.1915 -0.2005 126LEU HD12 5402 2.641 4.642 5.686 0.2278 -1.4580 -3.1462 126LEU HD13 5403 2.743 4.509 5.735 -2.2294 0.0041 0.1706 126LEU CD2 5404 2.727 4.609 5.959 0.4432 -0.4559 0.2184 126LEU HD21 5405 2.756 4.651 6.058 -1.0419 -0.9724 0.9127 126LEU HD22 5406 2.753 4.502 5.944 -1.9006 -0.9689 -0.6721 126LEU HD23 5407 2.616 4.614 5.962 0.4367 -0.9524 1.5741 126LEU C 5408 3.153 4.719 5.991 0.4378 0.2760 0.0026 126LEU O 5409 3.172 4.641 6.086 -0.3046 -0.2032 0.1482 127GLY N 5410 3.254 4.757 5.905 -0.1629 -0.0892 -0.5411 127GLY HN 5411 3.234 4.826 5.836 2.1942 0.1666 -1.0353 127GLY CA 5412 3.394 4.722 5.920 0.7440 0.5550 -0.0658 127GLY HA1 5413 3.440 4.778 5.840 -1.7381 2.0154 -0.5702 127GLY HA2 5414 3.409 4.615 5.921 1.7640 0.6413 -1.6834 127GLY C 5415 3.452 4.762 6.047 -0.4766 0.3365 0.9665 127GLY O 5416 3.510 4.679 6.123 -0.3635 0.6463 0.3624 128ALA N 5417 3.430 4.892 6.083 0.3104 0.6651 0.1126 128ALA HN 5418 3.390 4.958 6.020 0.1304 0.5320 0.0873 128ALA CA 5419 3.477 4.942 6.211 0.1505 0.3574 0.4249 128ALA HA 5420 3.583 4.946 6.227 0.0932 0.5200 0.7604 128ALA CB 5421 3.432 5.086 6.214 -0.0366 -0.0294 -0.0096 128ALA HB1 5422 3.322 5.095 6.212 -0.0644 -0.3945 -1.7846 128ALA HB2 5423 3.475 5.144 6.129 0.2205 -1.6895 -1.0690 128ALA HB3 5424 3.460 5.136 6.309 -0.0823 0.4196 -0.2247 128ALA C 5425 3.424 4.866 6.332 -0.3263 -0.0436 -0.3147 128ALA O 5426 3.501 4.823 6.415 -0.0741 -0.3399 -0.4408 129VAL N 5427 3.295 4.830 6.323 0.8711 -0.0934 -0.5728 129VAL HN 5428 3.253 4.871 6.242 1.2499 0.5400 -0.4618 129VAL CA 5429 3.212 4.754 6.417 -0.1779 -0.5362 -0.1499 129VAL HA 5430 3.233 4.786 6.518 4.0263 -0.0627 -1.0141 129VAL CB 5431 3.066 4.752 6.383 0.3436 0.5346 0.4566 129VAL HB 5432 3.057 4.730 6.274 -0.6199 -1.0694 0.8229 129VAL CG1 5433 2.980 4.638 6.449 0.1596 -0.1017 0.0052 129VAL HG11 5434 2.997 4.625 6.558 0.3533 -0.2719 -0.0472 129VAL HG12 5435 3.006 4.543 6.398 0.0924 0.5220 -1.2431 129VAL HG13 5436 2.874 4.666 6.428 0.0340 -0.5571 0.0151 129VAL CG2 5437 2.994 4.886 6.416 -0.1653 0.2549 -0.6687 129VAL HG21 5438 2.887 4.890 6.387 -0.6850 1.6802 1.1747 129VAL HG22 5439 3.054 4.967 6.369 -0.1827 1.8677 1.8904 129VAL HG23 5440 2.997 4.906 6.526 0.8703 -1.0232 -0.4406 129VAL C 5441 3.265 4.612 6.429 -0.6649 0.5561 0.0995 129VAL O 5442 3.294 4.562 6.541 -0.6557 -0.0852 -0.0503 130CYS N 5443 3.294 4.542 6.322 -0.3362 -0.6525 0.6530 130CYS HN 5444 3.280 4.583 6.232 1.1363 1.7455 1.4246 130CYS CA 5445 3.365 4.418 6.324 -0.5471 -0.2030 -0.1682 130CYS HA 5446 3.313 4.358 6.397 0.5125 -2.4745 -1.1996 130CYS CB 5447 3.352 4.340 6.194 0.2222 -0.0683 0.6596 130CYS HB1 5448 3.412 4.247 6.203 1.2498 0.4355 -0.7708 130CYS HB2 5449 3.410 4.395 6.117 1.1962 -0.2616 1.2533 130CYS SG 5450 3.178 4.308 6.144 0.3786 0.1929 -0.3420 130CYS HG1 5451 3.152 4.421 6.080 -1.5019 0.7651 1.2961 130CYS C 5452 3.515 4.430 6.375 0.1598 -0.3477 -0.3068 130CYS O 5453 3.555 4.341 6.451 -0.1761 -0.9055 0.1132 131GLY N 5454 3.594 4.537 6.350 -0.3084 0.2492 0.3591 131GLY HN 5455 3.564 4.616 6.298 -1.2696 0.2603 0.9117 131GLY CA 5456 3.730 4.554 6.392 0.6411 -0.0023 -0.0876 131GLY HA1 5457 3.770 4.643 6.347 -0.1189 -0.7516 -2.4156 131GLY HA2 5458 3.780 4.468 6.348 0.9862 0.5629 -0.8226 131GLY C 5459 3.747 4.572 6.537 0.2889 0.2001 -0.1016 131GLY O 5460 3.847 4.535 6.596 0.0251 0.8546 0.1571 132VAL N 5461 3.651 4.643 6.597 0.0739 0.0078 0.6392 132VAL HN 5462 3.586 4.690 6.539 1.7928 0.7613 -0.7956 132VAL CA 5463 3.641 4.660 6.740 0.3917 0.6574 -0.0747 132VAL HA 5464 3.737 4.683 6.782 -0.2604 -0.2112 2.0195 132VAL CB 5465 3.564 4.782 6.787 0.0471 -0.0127 -0.1200 132VAL HB 5466 3.462 4.760 6.749 0.5139 -0.2957 -1.2632 132VAL CG1 5467 3.561 4.796 6.940 -0.3935 -0.4144 -0.0719 132VAL HG11 5468 3.492 4.877 6.971 1.2371 1.2094 -0.5648 132VAL HG12 5469 3.665 4.814 6.974 -0.4798 -1.6369 0.9408 132VAL HG13 5470 3.540 4.694 6.981 0.7081 -1.1604 -1.2980 132VAL CG2 5471 3.621 4.904 6.714 0.0536 -0.7407 -0.2504 132VAL HG21 5472 3.585 4.922 6.610 1.6611 0.4121 -0.6373 132VAL HG22 5473 3.732 4.900 6.713 0.0510 -2.4759 1.5260 132VAL HG23 5474 3.599 4.999 6.767 -0.2397 1.6983 -4.2946 132VAL C 5475 3.596 4.534 6.810 -0.8377 -0.7835 -0.5325 132VAL O 5476 3.650 4.502 6.912 -0.4925 -0.3743 0.5116 133GLY N 5477 3.495 4.467 6.753 0.5960 -0.5992 0.8061 133GLY HN 5478 3.456 4.494 6.665 1.6480 -0.0713 0.4806 133GLY CA 5479 3.432 4.349 6.803 -0.1082 0.3902 -0.2149 133GLY HA1 5480 3.375 4.317 6.716 -0.6390 0.0741 0.2449 133GLY HA2 5481 3.381 4.378 6.893 0.7806 -0.2289 0.5086 133GLY C 5482 3.538 4.236 6.837 -0.4504 0.0652 0.1326 133GLY O 5483 3.555 4.183 6.948 0.1782 -0.2732 0.1347 134LEU N 5484 3.628 4.217 6.733 -0.3980 -0.2301 0.0959 134LEU HN 5485 3.618 4.257 6.642 1.2321 -0.1303 -0.0697 134LEU CA 5486 3.736 4.127 6.728 0.3417 0.1222 0.2205 134LEU HA 5487 3.693 4.028 6.732 -1.8710 1.0421 0.6752 134LEU CB 5488 3.812 4.139 6.595 0.2996 -0.4888 -0.1468 134LEU HB1 5489 3.839 4.246 6.584 2.1109 -1.1539 -3.5085 134LEU HB2 5490 3.733 4.103 6.526 -1.2083 0.6556 0.9082 134LEU CG 5491 3.930 4.046 6.578 -0.3298 0.6777 -0.1239 134LEU HG 5492 4.016 4.063 6.647 0.2318 1.4663 -0.9886 134LEU CD1 5493 3.877 3.899 6.601 -0.3653 -0.0817 -0.7610 134LEU HD11 5494 3.897 3.865 6.705 3.7341 1.2762 -0.9468 134LEU HD12 5495 3.914 3.830 6.523 0.1941 -0.9204 0.2109 134LEU HD13 5496 3.770 3.881 6.575 -0.7948 -2.1822 1.9616 134LEU CD2 5497 3.970 4.057 6.429 0.2700 -0.6793 0.3319 134LEU HD21 5498 4.008 4.161 6.420 -0.5076 -0.2692 1.4660 134LEU HD22 5499 3.879 4.047 6.367 -0.3237 -0.0495 1.0842 134LEU HD23 5500 4.048 3.983 6.399 1.7086 -0.2166 2.6204 134LEU C 5501 3.835 4.139 6.848 0.7927 0.1987 -0.0860 134LEU O 5502 3.859 4.043 6.921 -0.8622 0.1250 -0.1924 135VAL N 5503 3.875 4.268 6.874 -0.1349 -0.5229 -0.6974 135VAL HN 5504 3.844 4.342 6.814 0.4327 -1.4602 -2.2259 135VAL CA 5505 3.952 4.300 6.993 -0.6758 -0.2954 0.5218 135VAL HA 5506 4.040 4.238 6.996 -1.0800 -1.2539 -2.7716 135VAL CB 5507 3.982 4.453 7.001 0.2672 0.1522 0.2568 135VAL HB 5508 3.885 4.508 6.995 0.6738 0.9682 0.8973 135VAL CG1 5509 4.071 4.497 7.124 -0.0678 0.0320 0.0498 135VAL HG11 5510 4.091 4.607 7.116 0.7528 -0.1281 -0.2533 135VAL HG12 5511 4.169 4.445 7.110 0.3920 1.1933 -1.3005 135VAL HG13 5512 4.028 4.469 7.223 1.8850 0.2752 1.0240 135VAL CG2 5513 4.052 4.493 6.871 -0.3774 0.2382 0.3125 135VAL HG21 5514 4.066 4.603 6.862 -2.6442 0.5281 -0.2799 135VAL HG22 5515 3.986 4.470 6.785 -0.7312 1.5837 0.2006 135VAL HG23 5516 4.152 4.444 6.868 -1.0137 -1.2238 1.4104 135VAL C 5517 3.883 4.272 7.118 0.8934 -1.0811 -0.2831 135VAL O 5518 3.943 4.210 7.202 -0.0616 -0.2635 -0.4802 136LYS N 5519 3.758 4.315 7.138 0.2814 -0.1266 -0.1835 136LYS HN 5520 3.708 4.369 7.070 1.3903 -0.3378 -1.1974 136LYS CA 5521 3.673 4.277 7.254 -0.4085 0.4118 0.0953 136LYS HA 5522 3.718 4.318 7.343 1.9266 0.7070 -1.1548 136LYS CB 5523 3.529 4.343 7.257 0.0646 0.7958 0.7879 136LYS HB1 5524 3.486 4.320 7.157 0.6056 0.0639 0.7179 136LYS HB2 5525 3.533 4.454 7.261 0.0021 0.7890 1.0543 136LYS CG 5526 3.448 4.283 7.378 -0.4146 0.5776 0.1096 136LYS HG1 5527 3.497 4.303 7.476 -0.4023 -0.1833 0.2622 136LYS HG2 5528 3.430 4.173 7.378 -0.9487 0.6592 0.2413 136LYS CD 5529 3.310 4.347 7.388 0.5998 0.2683 -0.1962 136LYS HD1 5530 3.255 4.327 7.294 -0.6253 3.1666 -0.2127 136LYS HD2 5531 3.325 4.457 7.385 -0.6248 0.4468 -0.4098 136LYS CE 5532 3.241 4.297 7.517 1.1033 -0.1896 0.4610 136LYS HE1 5533 3.295 4.326 7.610 -0.3573 0.1243 1.2386 136LYS HE2 5534 3.232 4.187 7.519 1.4746 -0.2491 -0.3939 136LYS NZ 5535 3.108 4.363 7.531 0.0502 -0.0758 -0.2786 136LYS HZ1 5536 3.059 4.328 7.446 -1.5754 0.3106 0.4820 136LYS HZ2 5537 3.121 4.466 7.523 -2.1081 0.2502 0.0594 136LYS HZ3 5538 3.060 4.326 7.615 0.1952 -1.6030 -0.8271 136LYS C 5539 3.664 4.122 7.270 -0.0873 0.7809 -1.1718 136LYS O 5540 3.680 4.068 7.383 -0.1789 0.3169 0.0993 137ALA N 5541 3.640 4.040 7.166 -0.6732 -0.7738 0.7269 137ALA HN 5542 3.618 4.071 7.073 -0.2076 -1.5349 0.3509 137ALA CA 5543 3.646 3.894 7.173 0.3856 0.1450 -0.4267 137ALA HA 5544 3.570 3.860 7.242 -1.9282 0.9107 -2.4328 137ALA CB 5545 3.615 3.837 7.034 0.3213 -0.5026 0.7313 137ALA HB1 5546 3.693 3.867 6.960 -0.5389 2.3724 0.8747 137ALA HB2 5547 3.521 3.875 6.990 0.7533 0.3519 0.5363 137ALA HB3 5548 3.614 3.726 7.043 1.2982 -0.4759 1.3280 137ALA C 5549 3.781 3.833 7.220 -0.2644 1.2043 0.1589 137ALA O 5550 3.785 3.732 7.293 0.4246 -0.2311 0.2436 138PHE N 5551 3.892 3.905 7.181 0.1265 0.1004 -0.6378 138PHE HN 5552 3.888 3.982 7.118 -0.1269 1.4126 0.9021 138PHE CA 5553 4.022 3.857 7.232 -0.5306 -0.5811 -0.7418 138PHE HA 5554 4.018 3.749 7.231 -2.4753 -0.5412 -1.8375 138PHE CB 5555 4.125 3.902 7.128 -0.8196 -0.6881 0.2831 138PHE HB1 5556 4.226 3.889 7.173 -0.0685 -0.2287 -1.1931 138PHE HB2 5557 4.109 4.012 7.118 0.7496 -0.4569 0.1176 138PHE CG 5558 4.125 3.843 6.988 0.0677 0.3004 0.0561 138PHE CD1 5559 4.192 3.925 6.893 -0.4810 -0.1763 0.0655 138PHE HD1 5560 4.228 4.019 6.932 0.6389 -0.5608 0.0164 138PHE CE1 5561 4.209 3.884 6.758 -0.0652 0.4214 -0.4919 138PHE HE1 5562 4.265 3.945 6.690 3.3922 -1.0059 0.8488 138PHE CZ 5563 4.176 3.751 6.734 0.1173 -0.3310 0.1851 138PHE HZ 5564 4.212 3.715 6.639 -1.0405 -2.2198 0.4091 138PHE CD2 5565 4.074 3.713 6.951 0.4374 -0.0107 1.1861 138PHE HD2 5566 4.016 3.653 7.019 -1.2525 -1.1824 -1.1471 138PHE CE2 5567 4.100 3.669 6.822 0.3739 0.5629 -0.0456 138PHE HE2 5568 4.065 3.572 6.791 -3.1050 2.2305 -2.0072 138PHE C 5569 4.056 3.901 7.376 0.2746 -0.5244 0.2008 138PHE O 5570 4.147 3.839 7.429 0.3329 0.1721 -0.1654 139MET N 5571 3.986 3.997 7.446 -0.1905 0.0912 -0.3974 139MET HN 5572 3.908 4.050 7.413 0.0176 -0.5168 -1.9476 139MET CA 5573 4.024 4.035 7.581 0.1952 -0.2986 0.5222 139MET HA 5574 4.026 3.950 7.647 -1.0665 -0.7071 0.0686 139MET CB 5575 4.166 4.097 7.594 -0.0630 0.1750 0.1029 139MET HB1 5576 4.231 4.010 7.616 -0.8094 -1.0789 -2.3176 139MET HB2 5577 4.177 4.163 7.683 -0.8924 -1.8411 1.7921 139MET CG 5578 4.208 4.164 7.465 -0.0635 -0.0297 0.1124 139MET HG1 5579 4.126 4.233 7.436 -1.1610 -1.1576 0.4117 139MET HG2 5580 4.226 4.093 7.381 -1.2637 -1.5490 1.0717 139MET SD 5581 4.361 4.264 7.477 0.0425 -0.1334 -0.3805 139MET CE 5582 4.357 4.287 7.297 -0.7902 -0.3750 -0.0532 139MET HE1 5583 4.255 4.317 7.264 -0.2669 0.4198 -1.0065 139MET HE2 5584 4.399 4.194 7.252 -1.9795 -0.7042 -0.5144 139MET HE3 5585 4.424 4.369 7.265 -0.1861 -0.6226 0.5372 139MET C 5586 3.923 4.122 7.643 -0.6468 0.5882 0.0693 139MET O 5587 3.953 4.235 7.686 -0.1758 0.0886 -0.1434 140LYS N 5588 3.803 4.070 7.657 0.3156 0.1800 -0.1524 140LYS HN 5589 3.793 3.977 7.622 -1.5033 -0.7437 2.4879 140LYS CA 5590 3.682 4.139 7.708 -0.1340 -0.7635 -0.2414 140LYS HA 5591 3.657 4.220 7.640 -0.7472 0.4224 1.3356 140LYS CB 5592 3.553 4.054 7.711 0.0761 -0.0877 0.1934 140LYS HB1 5593 3.587 3.959 7.758 0.6783 -1.0732 -2.0917 140LYS HB2 5594 3.535 4.040 7.602 0.7313 2.1857 -0.2612 140LYS CG 5595 3.415 4.094 7.780 -0.4786 -0.6889 -0.5702 140LYS HG1 5596 3.389 4.192 7.733 0.3147 0.7830 1.8829 140LYS HG2 5597 3.438 4.107 7.888 0.6275 -0.3881 -0.8321 140LYS CD 5598 3.305 3.987 7.753 -0.1082 0.0288 -0.6861 140LYS HD1 5599 3.356 3.893 7.784 2.0813 1.6771 1.0526 140LYS HD2 5600 3.276 3.984 7.646 1.9554 0.3774 -1.3130 140LYS CE 5601 3.179 4.013 7.832 0.2445 -0.4127 0.3197 140LYS HE1 5602 3.131 4.106 7.796 0.9450 0.4204 1.4829 140LYS HE2 5603 3.207 4.018 7.939 -1.7912 -1.0852 0.9288 140LYS NZ 5604 3.089 3.899 7.819 -0.2858 -0.4907 -0.1111 140LYS HZ1 5605 3.140 3.820 7.863 -0.6588 -1.4409 -1.3441 140LYS HZ2 5606 3.063 3.871 7.722 -4.0575 -0.5721 0.8077 140LYS HZ3 5607 3.008 3.918 7.880 2.4740 1.4588 3.3317 140LYS C 5608 3.701 4.215 7.841 -0.3219 0.5335 0.1405 140LYS O 5609 3.659 4.330 7.847 0.2112 0.0288 -0.0499 141PRO N 5610 3.762 4.159 7.948 0.2728 -0.2876 -0.0892 141PRO CD 5611 3.781 4.013 7.965 0.3046 0.5442 -0.0366 141PRO HD1 5612 3.890 4.001 7.947 0.5465 0.9885 1.0700 141PRO HD2 5613 3.709 3.952 7.906 -0.9432 -0.7372 2.6748 141PRO CA 5614 3.768 4.232 8.075 -0.7023 0.3106 0.7004 141PRO HA 5615 3.667 4.265 8.096 -1.8978 -1.2678 -1.9722 141PRO CB 5616 3.817 4.120 8.171 0.3939 -1.2806 0.1620 141PRO HB1 5617 3.790 4.143 8.276 1.8124 1.0779 0.0935 141PRO HB2 5618 3.928 4.122 8.173 0.3918 0.9666 1.9589 141PRO CG 5619 3.764 3.985 8.114 0.8999 -1.0164 -0.3754 141PRO HG1 5620 3.836 3.909 8.150 1.4528 -0.0821 0.5567 141PRO HG2 5621 3.657 3.969 8.139 0.8717 -0.4370 -0.1060 141PRO C 5622 3.870 4.346 8.068 0.1148 1.1073 0.2156 141PRO O 5623 3.852 4.446 8.139 -0.1882 -0.0390 -0.5417 142TYR N 5624 3.983 4.331 7.992 0.1773 0.3886 0.4340 142TYR HN 5625 3.993 4.249 7.935 0.0686 0.0910 0.8333 142TYR CA 5626 4.062 4.453 7.968 0.5387 -0.2367 -0.6010 142TYR HA 5627 4.078 4.499 8.065 -1.7265 -2.3099 0.8826 142TYR CB 5628 4.200 4.420 7.916 -0.3885 -0.1911 0.2122 142TYR HB1 5629 4.257 4.515 7.907 1.3142 -1.3748 -3.4583 142TYR HB2 5630 4.200 4.377 7.814 -0.1882 0.6402 -0.1419 142TYR CG 5631 4.276 4.323 8.010 -0.1893 -0.6298 0.0353 142TYR CD1 5632 4.366 4.376 8.103 0.2891 -0.4924 0.2763 142TYR HD1 5633 4.368 4.480 8.133 -1.4717 -0.5905 0.8509 142TYR CE1 5634 4.448 4.286 8.182 0.2119 0.3259 0.3608 142TYR HE1 5635 4.529 4.321 8.244 1.3833 -0.2067 -0.8060 142TYR CZ 5636 4.437 4.150 8.160 0.4910 0.4887 -0.0189 142TYR OH 5637 4.510 4.066 8.250 -0.8666 -0.2689 0.3914 142TYR HH 5638 4.482 3.975 8.244 3.4278 -1.8618 1.0695 142TYR CD2 5639 4.274 4.184 7.990 0.3942 -0.1428 0.5437 142TYR HD2 5640 4.209 4.142 7.914 1.0965 0.3396 -0.3355 142TYR CE2 5641 4.347 4.098 8.064 -0.2185 0.0346 -0.7004 142TYR HE2 5642 4.344 3.991 8.050 0.1843 -0.1177 0.2809 142TYR C 5643 3.991 4.565 7.884 -0.4270 0.3453 -0.6011 142TYR O 5644 3.993 4.686 7.914 0.3845 -0.1135 0.4615 143TYR N 5645 3.930 4.518 7.774 -0.3795 -0.6667 -0.1366 143TYR HN 5646 3.915 4.419 7.767 0.8350 -0.8683 -0.1327 143TYR CA 5647 3.849 4.611 7.696 0.2473 -0.2268 0.2377 143TYR HA 5648 3.905 4.697 7.661 0.6543 0.1292 1.6947 143TYR CB 5649 3.798 4.521 7.575 0.7087 0.1736 0.8646 143TYR HB1 5650 3.728 4.441 7.608 -0.5224 0.3577 -1.1295 143TYR HB2 5651 3.881 4.478 7.515 -0.9325 0.3724 -1.7073 143TYR CG 5652 3.714 4.597 7.477 -0.8970 -0.0409 -0.2801 143TYR CD1 5653 3.781 4.655 7.363 -0.1849 0.4828 -0.0289 143TYR HD1 5654 3.888 4.651 7.375 -0.4149 -1.5222 2.3370 143TYR CE1 5655 3.717 4.745 7.277 -0.1816 -0.0700 0.0188 143TYR HE1 5656 3.768 4.789 7.193 -0.8001 -1.3385 -1.0495 143TYR CZ 5657 3.578 4.776 7.303 -0.5380 -0.0685 0.3172 143TYR OH 5658 3.514 4.883 7.241 0.1803 0.3913 0.4792 143TYR HH 5659 3.577 4.954 7.253 -0.7934 1.2090 0.9051 143TYR CD2 5660 3.574 4.613 7.490 -0.5043 0.0045 -0.8628 143TYR HD2 5661 3.515 4.568 7.569 -0.9285 1.3097 -0.4079 143TYR CE2 5662 3.509 4.704 7.405 0.2355 0.1204 0.1529 143TYR HE2 5663 3.403 4.718 7.422 0.4241 0.0739 1.4560 143TYR C 5664 3.736 4.681 7.771 0.3199 0.2270 -0.0794 143TYR O 5665 3.711 4.798 7.752 0.3087 0.2796 0.6557 144ASN N 5666 3.649 4.609 7.851 0.2034 0.2004 -0.2357 144ASN HN 5667 3.663 4.511 7.855 2.4519 0.4626 -0.4800 144ASN CA 5668 3.530 4.671 7.915 0.1701 0.6816 0.2695 144ASN HA 5669 3.464 4.721 7.846 0.9482 1.2781 -0.0520 144ASN CB 5670 3.432 4.569 7.990 -0.0469 0.2488 -0.1262 144ASN HB1 5671 3.353 4.624 8.045 0.9441 0.0389 1.6239 144ASN HB2 5672 3.486 4.503 8.062 2.2926 0.4653 -1.5823 144ASN CG 5673 3.359 4.485 7.891 0.4382 -0.4691 0.1591 144ASN OD1 5674 3.347 4.523 7.776 -0.4662 -0.1799 0.2182 144ASN ND2 5675 3.301 4.373 7.930 -0.2410 -0.1115 0.0376 144ASN HD21 5676 3.338 4.316 8.002 0.0879 -0.8782 -0.7230 144ASN HD22 5677 3.232 4.340 7.865 -0.0098 2.2647 -1.5890 144ASN C 5678 3.574 4.781 8.020 -0.0553 0.9537 -0.1481 144ASN O 5679 3.518 4.886 8.027 -0.6605 0.2201 -0.4828 145SER N 5680 3.685 4.756 8.103 0.8376 0.6019 0.1089 145SER HN 5681 3.733 4.669 8.096 0.1136 -0.1021 2.7472 145SER CA 5682 3.725 4.836 8.208 0.0195 -0.0632 -0.3101 145SER HA 5683 3.633 4.869 8.254 -0.9126 -1.2129 -1.2552 145SER CB 5684 3.804 4.745 8.314 -0.2572 -0.0864 -1.0263 145SER HB1 5685 3.732 4.666 8.345 0.7242 -0.6840 -0.1895 145SER HB2 5686 3.845 4.808 8.397 0.6969 -1.4542 -0.4288 145SER OG 5687 3.916 4.680 8.257 0.2751 0.1776 -0.0104 145SER HG1 5688 3.888 4.604 8.206 1.1326 0.8665 -1.5831 145SER C 5689 3.812 4.953 8.167 -0.2108 -0.0541 0.8601 145SER O 5690 3.816 5.058 8.227 0.1840 -0.4358 0.0916 146LEU N 5691 3.886 4.948 8.048 0.3002 -0.0034 -0.2669 146LEU HN 5692 3.878 4.860 8.002 0.1406 -0.7757 1.1588 146LEU CA 5693 3.990 5.048 8.012 -0.4454 -0.0715 0.1365 146LEU HA 5694 4.027 5.095 8.102 0.2964 -1.0479 0.3573 146LEU CB 5695 4.119 4.982 7.952 0.0569 -0.0566 -0.4445 146LEU HB1 5696 4.182 5.063 7.910 1.8501 -1.5771 -0.8295 146LEU HB2 5697 4.081 4.920 7.869 -1.9426 -0.5599 0.7817 146LEU CG 5698 4.199 4.893 8.056 -0.0902 -0.5644 0.4425 146LEU HG 5699 4.124 4.817 8.087 -1.0039 0.2861 0.3422 146LEU CD1 5700 4.310 4.809 7.987 -0.4999 -0.4679 0.3897 146LEU HD11 5701 4.282 4.781 7.884 -0.3040 2.7573 -0.6397 146LEU HD12 5702 4.341 4.720 8.046 3.0454 -0.3357 -1.0386 146LEU HD13 5703 4.406 4.862 7.974 -0.0347 -1.6016 -0.9800 146LEU CD2 5704 4.251 4.967 8.184 -0.2889 -0.8843 0.5272 146LEU HD21 5705 4.326 5.033 8.135 -1.5454 -0.0097 -0.2787 146LEU HD22 5706 4.304 4.903 8.258 3.4891 -0.1649 -1.3218 146LEU HD23 5707 4.174 5.034 8.227 1.8377 1.8555 0.3357 146LEU C 5708 3.936 5.158 7.914 0.4929 -0.0667 -0.5408 146LEU O 5709 4.009 5.244 7.866 0.8002 -0.3581 -0.0689 147GLY N 5710 3.806 5.161 7.884 0.1335 -0.2373 0.3562 147GLY HN 5711 3.752 5.091 7.929 -2.2140 1.6258 0.6197 147GLY CA 5712 3.734 5.253 7.798 0.3290 -0.6600 -0.3985 147GLY HA1 5713 3.778 5.352 7.801 1.2720 -1.0873 0.0746 147GLY HA2 5714 3.631 5.260 7.832 0.2934 0.5644 -0.6833 147GLY C 5715 3.717 5.208 7.655 0.5755 0.2724 -0.0834 147GLY O 5716 3.667 5.287 7.576 -0.2503 -0.1723 0.9255 148GLY N 5717 3.742 5.078 7.621 -0.0066 0.3310 -0.7989 148GLY HN 5718 3.790 5.018 7.685 -1.2950 -1.8855 -1.8074 148GLY CA 5719 3.716 5.016 7.492 -0.5003 -0.1530 -0.5377 148GLY HA1 5720 3.609 5.003 7.490 -0.5417 0.2315 -1.1333 148GLY HA2 5721 3.759 4.917 7.482 0.1920 0.2413 -1.8453 148GLY C 5722 3.758 5.082 7.359 0.5285 -0.2569 0.8595 148GLY O 5723 3.704 5.054 7.247 0.2087 0.4154 -0.2777 149GLY N 5724 3.852 5.180 7.355 -0.5596 -0.3914 -0.8768 149GLY HN 5725 3.893 5.196 7.445 0.4514 -0.8767 -1.2375 149GLY CA 5726 3.885 5.273 7.242 0.5896 0.5619 0.0102 149GLY HA1 5727 3.878 5.232 7.143 -0.5835 0.0643 0.2908 149GLY HA2 5728 3.983 5.317 7.259 0.5905 0.1349 1.2665 149GLY C 5729 3.793 5.391 7.231 0.1513 0.7600 -0.4054 149GLY O 5730 3.772 5.442 7.120 0.3052 0.6487 0.1601 150ALA N 5731 3.723 5.432 7.340 0.2773 -0.2684 0.3876 150ALA HN 5732 3.733 5.383 7.427 -1.2357 1.9854 1.9395 150ALA CA 5733 3.610 5.526 7.321 -0.6461 0.1118 -0.8793 150ALA HA 5734 3.586 5.525 7.216 0.8980 -1.5284 -1.2687 150ALA CB 5735 3.487 5.491 7.415 -0.1571 -0.0617 0.2665 150ALA HB1 5736 3.411 5.569 7.395 2.4698 2.6724 0.2230 150ALA HB2 5737 3.509 5.517 7.521 0.9147 1.0486 -0.2039 150ALA HB3 5738 3.461 5.384 7.400 -0.5413 0.0489 0.1399 150ALA C 5739 3.649 5.678 7.343 -1.1046 0.4989 -0.3594 150ALA O 5740 3.718 5.722 7.434 -0.0231 0.2615 -0.1101 151ASN N 5741 3.599 5.758 7.248 0.2456 -0.4470 -0.3991 151ASN HN 5742 3.559 5.732 7.160 -0.8510 -1.8197 0.4607 151ASN CA 5743 3.600 5.902 7.245 -0.6355 -0.6156 -0.2935 151ASN HA 5744 3.690 5.946 7.283 -0.5905 0.5275 -1.6537 151ASN CB 5745 3.561 5.954 7.102 -0.3379 0.0916 0.6093 151ASN HB1 5746 3.547 6.064 7.098 -0.3110 0.0561 -1.4323 151ASN HB2 5747 3.465 5.910 7.068 1.5637 -2.4192 -2.0141 151ASN CG 5748 3.665 5.903 7.015 0.5668 0.0782 0.2469 151ASN OD1 5749 3.632 5.813 6.935 -0.1717 0.4318 -0.4849 151ASN ND2 5750 3.791 5.947 7.037 0.1443 -0.0206 0.3494 151ASN HD21 5751 3.856 5.937 6.961 -0.3323 0.6188 -0.1534 151ASN HD22 5752 3.809 6.012 7.110 -0.8734 -0.1767 0.7403 151ASN C 5753 3.491 5.968 7.335 0.1293 -0.1945 -0.4875 151ASN O 5754 3.381 5.918 7.351 -0.5434 -0.2562 -0.1872 152MET N 5755 3.529 6.082 7.390 -0.2003 0.0534 0.1429 152MET HN 5756 3.621 6.120 7.393 -0.7329 1.3300 1.1315 152MET CA 5757 3.440 6.160 7.471 0.4056 -0.3849 -0.3540 152MET HA 5758 3.358 6.189 7.406 1.0065 1.2930 -0.4150 152MET CB 5759 3.388 6.095 7.603 -0.4655 0.1587 -0.6769 152MET HB1 5760 3.345 5.994 7.588 -1.0967 0.2703 0.2918 152MET HB2 5761 3.308 6.160 7.643 2.0813 3.2966 -0.1831 152MET CG 5762 3.483 6.067 7.723 0.8862 -0.0054 0.6385 152MET HG1 5763 3.420 6.043 7.811 0.4486 -1.4925 -0.0502 152MET HG2 5764 3.550 6.150 7.753 3.7752 -2.0145 0.1846 152MET SD 5765 3.584 5.910 7.700 -0.5576 0.0993 -0.2220 152MET CE 5766 3.447 5.797 7.736 0.2940 0.1543 0.4340 152MET HE1 5767 3.471 5.693 7.707 -0.8217 0.0165 -0.0589 152MET HE2 5768 3.366 5.818 7.663 -1.5034 -0.9182 2.0118 152MET HE3 5769 3.389 5.793 7.831 -0.4540 1.9134 0.0947 152MET C 5770 3.499 6.297 7.497 -0.3132 -0.0607 -0.2844 152MET O 5771 3.621 6.316 7.480 -0.1288 0.2641 -0.2120 153VAL N 5772 3.420 6.401 7.540 0.5806 0.2870 0.1227 153VAL HN 5773 3.322 6.412 7.554 0.5313 -0.5134 0.4367 153VAL CA 5774 3.482 6.527 7.583 -0.2676 -0.4173 -0.2894 153VAL HA 5775 3.552 6.546 7.503 -0.5947 1.3439 -0.1940 153VAL CB 5776 3.386 6.647 7.584 0.1022 0.0320 0.5067 153VAL HB 5777 3.332 6.638 7.681 1.2101 -0.4734 1.0949 153VAL CG1 5778 3.465 6.778 7.584 -0.4970 0.4169 -1.4988 153VAL HG11 5779 3.388 6.859 7.575 0.7087 1.8192 0.1460 153VAL HG12 5780 3.553 6.782 7.517 0.2984 1.5533 -0.4321 153VAL HG13 5781 3.508 6.797 7.684 0.4189 2.8955 -2.2777 153VAL CG2 5782 3.305 6.650 7.458 0.4829 0.1650 -0.0337 153VAL HG21 5783 3.373 6.679 7.375 0.6133 -0.2838 -0.0860 153VAL HG22 5784 3.225 6.726 7.471 0.1865 0.1982 -1.7930 153VAL HG23 5785 3.269 6.552 7.420 0.7961 0.4196 -1.0045 153VAL C 5786 3.572 6.516 7.707 0.1734 0.8985 -0.1666 153VAL O 5787 3.543 6.438 7.797 -0.0409 -0.1569 -0.3370 154ALA N 5788 3.683 6.596 7.728 0.2517 0.1264 -0.4768 154ALA HN 5789 3.706 6.664 7.659 -0.5991 -0.1031 -1.0039 154ALA CA 5790 3.760 6.594 7.846 0.1587 -0.0015 -0.5863 154ALA HA 5791 3.747 6.494 7.885 0.5379 0.5049 0.8717 154ALA CB 5792 3.905 6.612 7.807 -0.1071 0.0468 -0.4185 154ALA HB1 5793 3.933 6.533 7.734 -0.4498 -2.5733 2.0884 154ALA HB2 5794 3.975 6.596 7.892 -0.1075 -0.8922 -0.5781 154ALA HB3 5795 3.912 6.713 7.762 -0.7687 0.6016 0.6686 154ALA C 5796 3.716 6.698 7.940 -0.0516 -0.0673 -0.3251 154ALA O 5797 3.669 6.809 7.898 0.3809 0.8636 -0.3540 155PRO N 5798 3.722 6.669 8.069 -0.5675 0.1705 0.3621 155PRO CD 5799 3.756 6.541 8.128 0.3680 0.5954 0.2898 155PRO HD1 5800 3.858 6.504 8.102 1.5526 3.3970 0.5962 155PRO HD2 5801 3.690 6.457 8.098 1.3153 -0.3067 0.6489 155PRO CA 5802 3.712 6.773 8.174 0.6097 0.3150 -0.6544 155PRO HA 5803 3.607 6.790 8.195 0.3778 1.5051 -2.5595 155PRO CB 5804 3.771 6.702 8.296 -0.3188 -0.2219 0.6129 155PRO HB1 5805 3.750 6.741 8.398 0.5138 -0.0976 0.7440 155PRO HB2 5806 3.881 6.705 8.291 -0.3591 -0.4115 -0.7625 155PRO CG 5807 3.733 6.555 8.279 -0.0135 -0.2668 0.1968 155PRO HG1 5808 3.803 6.483 8.326 1.8386 -0.0464 -2.0873 155PRO HG2 5809 3.630 6.532 8.315 0.5517 -2.9541 0.2782 155PRO C 5810 3.764 6.914 8.152 -0.6740 0.2890 0.3878 155PRO O 5811 3.886 6.921 8.134 -0.2571 -0.2764 0.2353 156GLY N 5812 3.679 7.020 8.168 0.1592 -0.0918 0.3412 156GLY HN 5813 3.580 7.008 8.175 0.0734 0.5077 0.2692 156GLY CA 5814 3.719 7.162 8.142 -0.2990 -0.0287 -0.5141 156GLY HA1 5815 3.826 7.166 8.152 -0.3354 0.9027 -0.4424 156GLY HA2 5816 3.668 7.235 8.203 2.0623 0.3982 1.0745 156GLY C 5817 3.708 7.211 8.003 -0.4100 0.2586 0.5775 156GLY O 5818 3.756 7.318 7.967 0.0110 -0.1634 0.2260 157TYR N 5819 3.641 7.135 7.920 0.1384 0.4319 0.4434 157TYR HN 5820 3.606 7.044 7.940 1.3186 -0.6441 -1.9771 157TYR CA 5821 3.623 7.174 7.783 -0.0696 -0.5195 -0.5045 157TYR HA 5822 3.655 7.275 7.763 0.7700 -0.5664 0.4901 157TYR CB 5823 3.705 7.088 7.686 -0.2636 -0.6630 0.4240 157TYR HB1 5824 3.683 7.127 7.585 2.5222 1.0120 0.3631 157TYR HB2 5825 3.675 6.981 7.697 -0.3828 -0.6940 -0.1741 157TYR CG 5826 3.856 7.107 7.707 0.2739 -0.7487 -0.2979 157TYR CD1 5827 3.926 7.196 7.625 -0.0525 0.1457 0.2000 157TYR HD1 5828 3.883 7.253 7.545 1.8505 0.1687 -0.8735 157TYR CE1 5829 4.070 7.206 7.633 0.2199 -0.0898 -0.8786 157TYR HE1 5830 4.118 7.276 7.566 0.6265 -0.6238 -1.1548 157TYR CZ 5831 4.138 7.116 7.712 -0.2987 0.6345 -0.7759 157TYR OH 5832 4.270 7.138 7.743 0.3195 0.2632 -0.6631 157TYR HH 5833 4.281 7.234 7.745 0.2420 0.2680 1.0928 157TYR CD2 5834 3.931 7.019 7.786 0.1676 -0.1018 -0.0540 157TYR HD2 5835 3.868 6.948 7.837 0.6370 0.1200 0.8645 157TYR CE2 5836 4.069 7.013 7.777 -0.3047 0.7796 -0.0830 157TYR HE2 5837 4.128 6.953 7.846 1.6387 1.4677 -1.0658 157TYR C 5838 3.479 7.175 7.736 0.6546 0.0971 -0.4156 157TYR O 5839 3.403 7.080 7.761 -0.0416 -0.0355 -0.0688 158SER N 5840 3.434 7.288 7.685 0.3951 0.0792 0.6093 158SER HN 5841 3.499 7.360 7.664 -0.4101 0.1395 -1.9629 158SER CA 5842 3.303 7.304 7.621 0.5950 -0.1350 0.1102 158SER HA 5843 3.238 7.288 7.705 -0.6730 -1.8167 -1.1214 158SER CB 5844 3.281 7.451 7.587 -0.2242 0.5859 1.0164 158SER HB1 5845 3.370 7.502 7.629 1.1898 -0.8693 -0.1081 158SER HB2 5846 3.192 7.489 7.642 -0.7205 0.8491 0.0543 158SER OG 5847 3.272 7.478 7.442 0.2833 -0.1987 -0.3090 158SER HG1 5848 3.200 7.541 7.431 -0.3517 -0.3358 2.2734 158SER C 5849 3.267 7.203 7.512 1.1856 -0.6494 0.1733 158SER O 5850 3.353 7.144 7.444 0.9531 0.3100 0.0421 159THR N 5851 3.137 7.183 7.482 0.0522 0.2070 0.0972 159THR HN 5852 3.070 7.230 7.539 -0.8199 -2.6352 1.6238 159THR CA 5853 3.087 7.085 7.380 -0.6114 0.0421 0.2847 159THR HA 5854 3.159 7.004 7.380 -2.1327 -1.4601 -2.7944 159THR CB 5855 2.943 7.041 7.398 -0.4841 -0.6899 0.0661 159THR HB 5856 2.865 7.110 7.357 0.2167 -0.5471 -1.0693 159THR OG1 5857 2.916 7.021 7.541 -0.0189 0.0496 0.8178 159THR HG1 5858 2.821 7.029 7.552 -0.0023 1.3563 0.1436 159THR CG2 5859 2.929 6.908 7.329 0.1787 -0.5526 0.5085 159THR HG21 5860 2.826 6.870 7.344 -1.4120 2.1361 -2.4589 159THR HG22 5861 3.011 6.842 7.364 1.6500 0.1415 -1.4686 159THR HG23 5862 2.942 6.919 7.219 2.6780 -1.4728 0.6434 159THR C 5863 3.096 7.144 7.238 -0.1146 -0.1404 -0.0337 159THR O 5864 3.115 7.079 7.135 -0.1835 -0.0434 -0.1385 160GLY N 5865 3.093 7.279 7.239 0.4692 0.3661 -0.3487 160GLY HN 5866 3.068 7.324 7.324 -2.8982 -1.7860 -0.0443 160GLY CA 5867 3.106 7.361 7.126 0.5757 -0.1829 0.6952 160GLY HA1 5868 3.063 7.458 7.148 -0.0398 -0.1098 -0.7112 160GLY HA2 5869 3.044 7.318 7.049 0.0294 0.3972 0.7967 160GLY C 5870 3.247 7.365 7.082 0.0842 -0.6507 0.6110 160GLY O 5871 3.284 7.350 6.966 -0.1618 -0.1116 0.3433 161THR N 5872 3.336 7.393 7.178 0.2123 0.1535 0.2294 161THR HN 5873 3.311 7.422 7.270 1.5339 1.2333 0.2846 161THR CA 5874 3.479 7.374 7.163 -0.4435 -0.6711 0.2345 161THR HA 5875 3.515 7.447 7.091 -1.5393 -1.8129 -1.5238 161THR CB 5876 3.552 7.395 7.285 -0.1589 -0.8379 0.8066 161THR HB 5877 3.514 7.324 7.362 -1.2281 -1.0793 0.0733 161THR OG1 5878 3.527 7.528 7.332 0.0733 0.7388 0.0530 161THR HG1 5879 3.439 7.510 7.365 -0.6993 -0.0802 -2.2903 161THR CG2 5880 3.705 7.383 7.287 0.3644 -0.1174 -0.3567 161THR HG21 5881 3.749 7.365 7.387 2.1162 -1.1365 -1.2605 161THR HG22 5882 3.748 7.478 7.247 -0.1362 0.1847 -0.1902 161THR HG23 5883 3.748 7.291 7.241 -0.3994 -0.7240 0.1248 161THR C 5884 3.514 7.236 7.107 0.1837 0.5103 -0.7114 161THR O 5885 3.596 7.221 7.014 0.1442 0.3806 0.1680 162ALA N 5886 3.452 7.127 7.164 -0.5859 0.3190 -0.4922 162ALA HN 5887 3.407 7.140 7.252 -0.2808 -1.7062 0.0208 162ALA CA 5888 3.479 6.993 7.117 0.3509 -0.5414 -1.1030 162ALA HA 5889 3.585 6.977 7.121 0.2517 -1.5914 -2.0793 162ALA CB 5890 3.396 6.900 7.209 -0.3566 0.1487 0.0996 162ALA HB1 5891 3.420 6.795 7.182 -1.1393 -0.1583 0.5599 162ALA HB2 5892 3.286 6.905 7.189 0.0235 -0.0587 -2.4250 162ALA HB3 5893 3.416 6.925 7.315 -1.0149 -1.0345 0.5251 162ALA C 5894 3.443 6.966 6.975 -0.0353 0.2972 -0.0136 162ALA O 5895 3.525 6.910 6.901 -0.4565 -0.1473 -0.2279 163VAL N 5896 3.321 7.010 6.933 0.1023 -0.1760 -0.3540 163VAL HN 5897 3.264 7.044 7.007 0.5207 -0.9137 0.3287 163VAL CA 5898 3.273 7.014 6.795 0.0776 -0.4265 -0.2326 163VAL HA 5899 3.272 6.915 6.752 1.1203 -1.0050 1.0209 163VAL CB 5900 3.125 7.080 6.784 0.5752 0.5092 0.6467 163VAL HB 5901 3.118 7.174 6.841 -2.3334 0.1824 0.9927 163VAL CG1 5902 3.099 7.119 6.642 0.3419 0.9160 -0.0542 163VAL HG11 5903 2.992 7.144 6.628 0.6287 1.3776 -1.5919 163VAL HG12 5904 3.118 7.026 6.584 -1.5847 -0.4755 1.3834 163VAL HG13 5905 3.160 7.200 6.598 -1.1578 0.7059 -2.7105 163VAL CG2 5906 3.026 6.978 6.834 0.8676 0.2063 -0.5799 163VAL HG21 5907 3.047 6.882 6.783 -0.8064 0.9537 -2.8565 163VAL HG22 5908 2.920 7.012 6.833 0.7557 -0.1556 -1.3116 163VAL HG23 5909 3.050 6.961 6.941 -2.3689 -0.3464 0.1880 163VAL C 5910 3.367 7.090 6.708 0.4846 -0.1130 0.3681 163VAL O 5911 3.401 7.041 6.602 -0.1920 0.1363 -0.0435 164GLY N 5912 3.416 7.207 6.756 0.5123 -0.1164 0.4262 164GLY HN 5913 3.388 7.243 6.845 -0.8293 -1.2270 0.4992 164GLY CA 5914 3.504 7.296 6.678 0.8816 -0.6223 0.4636 164GLY HA1 5915 3.539 7.381 6.733 0.0793 -1.1660 1.8574 164GLY HA2 5916 3.449 7.312 6.586 0.0172 1.3141 1.2822 164GLY C 5917 3.634 7.221 6.648 0.3390 -0.1403 -0.4935 164GLY O 5918 3.676 7.223 6.535 0.5891 0.1362 -0.3234 165ALA N 5919 3.692 7.152 6.748 1.0037 -0.0871 0.2044 165ALA HN 5920 3.658 7.156 6.841 0.5411 0.7471 0.0057 165ALA CA 5921 3.814 7.077 6.738 -0.1044 -0.0196 -0.1036 165ALA HA 5922 3.891 7.149 6.716 -0.3626 0.7728 1.3825 165ALA CB 5923 3.850 7.012 6.869 0.4985 -0.4308 -0.1224 165ALA HB1 5924 3.853 7.090 6.949 1.3423 1.6958 -2.1120 165ALA HB2 5925 3.946 6.956 6.867 0.6635 -0.1939 0.6499 165ALA HB3 5926 3.770 6.938 6.891 -1.6904 2.2698 1.6384 165ALA C 5927 3.817 6.977 6.634 0.2658 0.1845 0.2126 165ALA O 5928 3.920 6.972 6.558 0.6987 0.3525 0.3861 166GLU N 5929 3.711 6.895 6.620 -0.9318 0.3346 -0.5537 166GLU HN 5930 3.640 6.902 6.690 1.2639 -2.1014 2.1694 166GLU CA 5931 3.693 6.797 6.519 0.0859 -0.4893 1.0496 166GLU HA 5932 3.789 6.749 6.512 1.1675 1.3585 2.2998 166GLU CB 5933 3.576 6.707 6.573 -0.2387 0.7262 -0.2116 166GLU HB1 5934 3.533 6.647 6.490 2.9406 1.6580 -2.7632 166GLU HB2 5935 3.497 6.776 6.609 -0.0158 0.6000 0.5378 166GLU CG 5936 3.609 6.619 6.702 -0.1051 -0.1107 1.0341 166GLU HG1 5937 3.509 6.575 6.721 -1.3608 1.1360 -2.0493 166GLU HG2 5938 3.656 6.682 6.781 1.6924 -0.1587 0.0355 166GLU CD 5939 3.693 6.489 6.670 0.2890 -0.1446 -0.6302 166GLU OE1 5940 3.668 6.428 6.562 -0.0817 -0.0895 -0.0318 166GLU OE2 5941 3.770 6.441 6.753 0.4192 0.4865 0.1861 166GLU C 5942 3.666 6.852 6.383 0.0990 -0.4574 -0.1097 166GLU O 5943 3.710 6.804 6.284 0.1737 0.6839 0.3657 167ILE N 5944 3.600 6.972 6.373 -0.6326 -0.5493 0.1910 167ILE HN 5945 3.554 7.015 6.450 -0.1188 -1.4113 0.9908 167ILE CA 5946 3.593 7.053 6.244 -0.0819 0.2306 -0.4910 167ILE HA 5947 3.551 6.989 6.168 0.3393 -1.0441 0.3047 167ILE CB 5948 3.508 7.180 6.248 0.1343 0.0394 -0.1773 167ILE HB 5949 3.535 7.248 6.331 -2.8808 0.8094 0.3052 167ILE CG2 5950 3.513 7.272 6.121 -0.2647 -0.5171 0.4728 167ILE HG21 5951 3.449 7.361 6.141 -0.7609 -1.0721 1.3915 167ILE HG22 5952 3.460 7.222 6.037 -1.2248 0.4575 0.4767 167ILE HG23 5953 3.615 7.308 6.093 -0.3720 0.7644 1.6295 167ILE CG1 5954 3.358 7.134 6.259 -0.5248 0.1164 -0.1884 167ILE HG11 5955 3.367 7.048 6.329 -0.9841 -0.4804 -0.8554 167ILE HG12 5956 3.315 7.108 6.160 2.6834 -1.0753 -1.4078 167ILE CD 5957 3.265 7.235 6.323 -0.9894 -0.7124 -0.3663 167ILE HD1 5958 3.163 7.193 6.312 -0.8277 -1.7165 1.6372 167ILE HD2 5959 3.270 7.335 6.274 -0.2624 -0.4012 0.3205 167ILE HD3 5960 3.289 7.256 6.429 1.7124 -0.5105 -0.9550 167ILE C 5961 3.727 7.078 6.180 -1.3220 -0.4333 -0.2520 167ILE O 5962 3.750 7.060 6.060 -0.4279 0.3184 -0.3403 168ILE N 5963 3.823 7.123 6.264 0.1399 0.4706 -0.7056 168ILE HN 5964 3.799 7.143 6.359 0.1266 -0.1913 -0.5643 168ILE CA 5965 3.953 7.178 6.210 0.1609 0.5356 0.3605 168ILE HA 5966 3.921 7.210 6.113 -1.6081 0.6110 0.9412 168ILE CB 5967 4.010 7.292 6.292 0.3759 -0.3332 -0.3357 168ILE HB 5968 3.934 7.372 6.303 1.0191 0.2326 0.0835 168ILE CG2 5969 4.039 7.249 6.435 -0.0479 -0.3318 0.2835 168ILE HG21 5970 4.115 7.315 6.483 0.1518 1.0153 -1.7461 168ILE HG22 5971 4.087 7.149 6.436 1.9668 0.5784 -0.1658 168ILE HG23 5972 3.947 7.241 6.496 -0.0276 -0.7291 0.2633 168ILE CG1 5973 4.141 7.354 6.228 0.8260 -0.4727 0.2805 168ILE HG11 5974 4.192 7.261 6.194 -0.2775 -0.7693 -0.6288 168ILE HG12 5975 4.198 7.406 6.307 0.2295 0.1617 0.3007 168ILE CD 5976 4.124 7.453 6.118 -0.1533 -0.7504 -0.1215 168ILE HD1 5977 4.080 7.551 6.147 -1.7216 -0.6949 -2.3990 168ILE HD2 5978 4.044 7.412 6.053 1.8590 -4.5233 -0.5176 168ILE HD3 5979 4.216 7.473 6.059 -0.3897 2.5073 0.4362 168ILE C 5980 4.043 7.059 6.191 -0.6904 0.2449 -0.5067 168ILE O 5981 4.137 7.060 6.108 -0.0044 0.4825 -0.4958 169GLY N 5982 4.023 6.953 6.272 -0.1369 0.0647 0.2820 169GLY HN 5983 3.959 6.953 6.348 0.2451 -0.1611 0.6116 169GLY CA 5984 4.094 6.827 6.259 0.3745 -0.6024 -0.5133 169GLY HA1 5985 4.045 6.770 6.337 1.5738 0.2090 0.8832 169GLY HA2 5986 4.202 6.832 6.268 0.3814 0.4164 -1.0523 169GLY C 5987 4.072 6.748 6.137 -0.8456 0.1393 -0.0559 169GLY O 5988 4.160 6.721 6.053 0.3877 -0.3131 0.3656 170THR N 5989 3.945 6.732 6.109 -0.1132 0.3785 0.2505 170THR HN 5990 3.879 6.749 6.181 -0.8422 1.7153 -0.6885 170THR CA 5991 3.898 6.684 5.978 -0.0745 -0.3732 0.1378 170THR HA 5992 3.946 6.590 5.954 0.2851 0.1379 -1.2569 170THR CB 5993 3.753 6.661 5.988 0.5097 -0.1538 -0.0946 170THR HB 5994 3.695 6.755 5.981 1.5485 0.5695 0.6212 170THR OG1 5995 3.724 6.592 6.109 -0.7203 -0.5377 -0.5848 170THR HG1 5996 3.693 6.656 6.174 0.4656 2.6406 -2.8781 170THR CG2 5997 3.706 6.561 5.881 0.4668 1.0239 0.3094 170THR HG21 5998 3.706 6.610 5.781 -0.1855 0.9723 0.2787 170THR HG22 5999 3.599 6.531 5.891 0.9019 -0.0890 1.8852 170THR HG23 6000 3.758 6.463 5.872 -2.7103 -0.7119 -1.0461 170THR C 6001 3.929 6.779 5.862 -0.2932 0.5132 1.0025 170THR O 6002 3.954 6.730 5.750 -0.3847 0.1843 0.0026 171PHE N 6003 3.929 6.920 5.878 -0.7967 0.1106 -0.0326 171PHE HN 6004 3.904 6.964 5.964 1.0706 -1.1147 1.2158 171PHE CA 6005 3.978 7.007 5.771 0.2395 -0.0186 0.3538 171PHE HA 6006 3.907 6.997 5.690 0.3506 -1.4643 0.4170 171PHE CB 6007 3.985 7.152 5.813 -0.1635 -0.7478 0.0487 171PHE HB1 6008 4.057 7.166 5.896 -0.3833 1.8407 -0.1253 171PHE HB2 6009 3.887 7.190 5.850 1.2849 0.5911 2.8096 171PHE CG 6010 4.027 7.256 5.705 -0.4168 0.6196 -0.4928 171PHE CD1 6011 3.941 7.309 5.616 0.1258 0.1822 0.3247 171PHE HD1 6012 3.836 7.284 5.618 0.2162 -0.1780 0.6035 171PHE CE1 6013 3.984 7.415 5.529 -0.2121 0.2565 0.3061 171PHE HE1 6014 3.920 7.447 5.448 1.4215 -1.7667 -1.9169 171PHE CZ 6015 4.118 7.460 5.537 0.2877 0.3856 0.9368 171PHE HZ 6016 4.155 7.545 5.482 0.0707 0.9711 1.6719 171PHE CD2 6017 4.162 7.293 5.703 0.1303 0.0420 0.2079 171PHE HD2 6018 4.235 7.257 5.774 0.4087 0.4230 0.1144 171PHE CE2 6019 4.203 7.396 5.623 0.1888 0.0819 0.5614 171PHE HE2 6020 4.304 7.434 5.623 -0.1686 1.0939 -0.5201 171PHE C 6021 4.121 6.973 5.721 -0.1903 0.3665 -0.1343 171PHE O 6022 4.149 6.962 5.605 0.4540 -0.0970 0.0643 172VAL N 6023 4.208 6.949 5.819 -0.2136 0.6829 0.1355 172VAL HN 6024 4.187 6.953 5.917 2.1551 0.9563 0.6943 172VAL CA 6025 4.352 6.927 5.786 0.5490 -0.5168 -0.2363 172VAL HA 6026 4.387 7.000 5.714 1.7624 -0.6860 0.1553 172VAL CB 6027 4.431 6.917 5.916 -0.1965 -0.6165 0.1758 172VAL HB 6028 4.375 6.853 5.987 -2.3597 -0.1566 -1.0151 172VAL CG1 6029 4.573 6.860 5.900 0.3193 0.0224 -0.8315 172VAL HG11 6030 4.629 6.875 5.995 -1.0663 2.2367 -0.3055 172VAL HG12 6031 4.630 6.911 5.820 -1.0807 1.7091 -0.8077 172VAL HG13 6032 4.567 6.753 5.871 -1.4923 -0.0126 -0.4468 172VAL CG2 6033 4.447 7.059 5.979 -0.0199 0.0696 -0.1123 172VAL HG21 6034 4.517 7.061 6.065 -0.2480 0.4896 0.0714 172VAL HG22 6035 4.354 7.105 6.021 -0.1594 -2.1321 2.2384 172VAL HG23 6036 4.499 7.118 5.901 -0.6047 -1.9509 -2.1367 172VAL C 6037 4.372 6.800 5.698 -0.4990 -0.2855 -0.4768 172VAL O 6038 4.433 6.803 5.588 0.5857 -0.0235 0.2980 173LEU N 6039 4.320 6.688 5.753 -0.9071 -0.6866 0.5605 173LEU HN 6040 4.278 6.698 5.843 0.9930 0.2416 1.3912 173LEU CA 6041 4.303 6.566 5.685 0.4402 0.1436 0.1906 173LEU HA 6042 4.401 6.521 5.682 -0.1084 -1.0974 0.1863 173LEU CB 6043 4.222 6.468 5.771 0.8958 -0.3223 -0.6899 173LEU HB1 6044 4.121 6.511 5.792 0.2779 -1.5655 -1.0488 173LEU HB2 6045 4.277 6.444 5.864 1.6828 1.1543 -0.7523 173LEU CG 6046 4.205 6.320 5.711 0.4212 0.0304 0.2661 173LEU HG 6047 4.134 6.324 5.625 -0.4527 0.6020 0.9992 173LEU CD1 6048 4.341 6.266 5.653 -0.0405 0.0760 -0.3458 173LEU HD11 6049 4.334 6.160 5.620 -0.0741 0.6951 -2.5298 173LEU HD12 6050 4.419 6.273 5.731 -0.0790 1.9358 -0.4334 173LEU HD13 6051 4.383 6.326 5.569 -0.4967 0.6249 -0.1947 173LEU CD2 6052 4.153 6.230 5.821 -0.5928 0.2337 -0.1469 173LEU HD21 6053 4.053 6.262 5.855 -0.8403 -0.5206 -0.1687 173LEU HD22 6054 4.222 6.221 5.908 -0.9080 0.0265 0.0806 173LEU HD23 6055 4.140 6.133 5.769 1.4226 0.5482 -1.3593 173LEU C 6056 4.237 6.579 5.543 -0.5266 -0.5892 -0.7904 173LEU O 6057 4.291 6.524 5.441 -0.3067 -0.3087 -0.0002 174VAL N 6058 4.121 6.646 5.523 0.3491 0.1165 -0.6402 174VAL HN 6059 4.070 6.685 5.600 0.1849 0.9920 -1.1833 174VAL CA 6060 4.050 6.631 5.402 0.0763 -0.1105 0.2251 174VAL HA 6061 4.061 6.529 5.371 -4.5559 -0.8365 0.2827 174VAL CB 6062 3.895 6.645 5.429 0.0477 0.5860 0.0931 174VAL HB 6063 3.865 6.732 5.491 -0.2886 -0.0453 0.8300 174VAL CG1 6064 3.810 6.635 5.299 -0.0257 -0.2092 0.5084 174VAL HG11 6065 3.701 6.624 5.313 0.0511 1.3630 2.8269 174VAL HG12 6066 3.831 6.544 5.239 -3.3958 -0.1203 -0.9919 174VAL HG13 6067 3.820 6.729 5.241 -1.2265 0.2390 1.0013 174VAL CG2 6068 3.850 6.529 5.520 0.1436 -0.6007 0.5369 174VAL HG21 6069 3.873 6.437 5.463 -1.1879 -0.6297 -0.0034 174VAL HG22 6070 3.743 6.529 5.549 -0.1011 -1.0838 -0.3035 174VAL HG23 6071 3.917 6.526 5.608 -0.3175 1.3593 1.0154 174VAL C 6072 4.106 6.724 5.299 -0.6154 0.7842 0.5986 174VAL O 6073 4.109 6.690 5.179 -0.0374 -0.2984 -0.1176 175TYR N 6074 4.159 6.837 5.338 0.1071 0.4215 -0.2650 175TYR HN 6075 4.153 6.861 5.435 -0.6032 -2.0771 0.3818 175TYR CA 6076 4.242 6.921 5.248 -0.6045 0.1062 -0.3001 175TYR HA 6077 4.173 6.937 5.167 -0.2715 -1.5976 -0.9533 175TYR CB 6078 4.287 7.047 5.328 -0.4091 0.6654 0.3050 175TYR HB1 6079 4.346 7.000 5.410 1.1458 -1.5826 -1.9550 175TYR HB2 6080 4.209 7.111 5.375 -1.6019 0.9769 -1.9882 175TYR CG 6081 4.390 7.137 5.264 0.2097 0.5469 -0.4245 175TYR CD1 6082 4.388 7.155 5.119 -0.3395 -0.8497 -0.3526 175TYR HD1 6083 4.312 7.106 5.060 0.1478 -0.5048 -1.2927 175TYR CE1 6084 4.484 7.245 5.060 -0.8809 0.0656 -0.1982 175TYR HE1 6085 4.489 7.250 4.952 1.4325 -0.7955 -0.1878 175TYR CZ 6086 4.579 7.316 5.139 0.0767 0.6755 0.0514 175TYR OH 6087 4.660 7.417 5.085 0.0325 0.9167 0.5696 175TYR HH 6088 4.683 7.394 4.995 2.0739 0.7822 1.0573 175TYR CD2 6089 4.491 7.210 5.338 -0.0564 -0.1439 -0.1398 175TYR HD2 6090 4.486 7.193 5.445 0.0675 -1.2682 -0.3025 175TYR CE2 6091 4.579 7.296 5.279 0.3479 0.3832 -0.0740 175TYR HE2 6092 4.657 7.344 5.335 -1.0758 3.2627 -0.3579 175TYR C 6093 4.374 6.839 5.195 -0.2381 0.2383 -0.0662 175TYR O 6094 4.405 6.847 5.076 -0.1881 -0.0952 -0.1372 176THR N 6095 4.447 6.760 5.280 0.3618 0.2366 0.4088 176THR HN 6096 4.432 6.746 5.378 -1.1674 0.7910 0.2805 176THR CA 6097 4.541 6.660 5.227 0.7713 0.9064 0.1091 176THR HA 6098 4.613 6.716 5.168 0.9623 0.8776 0.3164 176THR CB 6099 4.611 6.582 5.345 0.4141 0.2875 -0.0138 176THR HB 6100 4.532 6.523 5.395 0.4540 -0.8727 -1.2595 176THR OG1 6101 4.660 6.670 5.443 0.4067 0.7432 0.6853 176THR HG1 6102 4.589 6.734 5.451 0.8664 1.4420 -0.5569 176THR CG2 6103 4.723 6.491 5.296 0.1593 0.7807 -0.2783 176THR HG21 6104 4.669 6.414 5.237 0.8910 -0.9069 1.1252 176THR HG22 6105 4.783 6.436 5.372 0.3344 2.2706 0.6998 176THR HG23 6106 4.792 6.545 5.228 3.1265 -0.0871 1.8359 176THR C 6107 4.482 6.550 5.137 0.2385 0.0576 0.5042 176THR O 6108 4.549 6.521 5.035 0.0043 0.5846 -0.0574 177VAL N 6109 4.352 6.501 5.159 0.6856 -0.3928 0.0606 177VAL HN 6110 4.302 6.533 5.239 0.0649 1.8748 -1.1453 177VAL CA 6111 4.285 6.405 5.076 -0.3695 0.6754 -0.4743 177VAL HA 6112 4.336 6.311 5.059 -2.0363 -0.2323 -0.6838 177VAL CB 6113 4.153 6.360 5.138 -0.1825 0.4308 -0.6236 177VAL HB 6114 4.104 6.454 5.171 -0.4488 -0.0731 0.4792 177VAL CG1 6115 4.050 6.296 5.041 0.5273 -0.2885 -0.3820 177VAL HG11 6116 3.995 6.380 4.993 -1.5825 -0.6511 1.2625 177VAL HG12 6117 3.972 6.229 5.082 -0.0606 -1.8265 -3.7002 177VAL HG13 6118 4.104 6.246 4.958 -0.0744 -1.0884 -0.2931 177VAL CG2 6119 4.186 6.272 5.262 -0.0986 -0.5534 -0.2108 177VAL HG21 6120 4.236 6.179 5.227 1.1953 1.0084 -2.8390 177VAL HG22 6121 4.099 6.256 5.330 1.1693 -2.7386 0.9821 177VAL HG23 6122 4.252 6.322 5.336 -0.8026 -0.2339 0.2239 177VAL C 6123 4.261 6.468 4.937 0.0914 -0.2976 -1.1705 177VAL O 6124 4.282 6.410 4.830 -0.7997 -0.3671 -0.1052 178PHE N 6125 4.215 6.598 4.937 -0.0682 -0.0939 -0.2529 178PHE HN 6126 4.192 6.644 5.023 3.0936 -0.4338 0.9067 178PHE CA 6127 4.181 6.664 4.811 0.3650 -0.1866 -0.1906 178PHE HA 6128 4.125 6.589 4.757 -0.4332 -1.4652 2.2647 178PHE CB 6129 4.100 6.800 4.837 0.5102 -0.2728 0.4023 178PHE HB1 6130 4.098 6.865 4.746 -0.2399 0.1151 0.6872 178PHE HB2 6131 4.154 6.860 4.913 0.5715 0.6104 -0.3132 178PHE CG 6132 3.956 6.787 4.869 -0.0487 0.1158 0.2383 178PHE CD1 6133 3.865 6.709 4.788 -0.5623 0.3093 -0.1136 178PHE HD1 6134 3.893 6.680 4.688 -4.2938 -0.0606 -1.2012 178PHE CE1 6135 3.728 6.694 4.816 0.0739 0.3545 -1.2876 178PHE HE1 6136 3.660 6.638 4.753 0.3658 -0.2095 -1.1065 178PHE CZ 6137 3.686 6.762 4.935 0.4878 0.6182 0.3051 178PHE HZ 6138 3.585 6.746 4.970 0.8029 -0.1156 0.9175 178PHE CD2 6139 3.911 6.853 4.983 0.4659 0.7688 0.0793 178PHE HD2 6140 3.982 6.908 5.042 2.8287 -1.4193 -0.5256 178PHE CE2 6141 3.778 6.838 5.022 0.6875 -1.1517 -0.1583 178PHE HE2 6142 3.728 6.888 5.104 -0.4246 -0.4830 -1.1978 178PHE C 6143 4.305 6.693 4.732 -0.6708 0.1063 0.6042 178PHE O 6144 4.317 6.670 4.609 0.5631 -0.1027 -0.1562 179SER N 6145 4.416 6.738 4.802 -0.1956 -0.7199 0.5087 179SER HN 6146 4.402 6.758 4.899 -2.2564 2.2767 -0.2767 179SER CA 6147 4.547 6.740 4.741 -0.1226 -0.2375 -0.2669 179SER HA 6148 4.563 6.812 4.662 -0.3041 -0.3657 -0.4203 179SER CB 6149 4.654 6.788 4.841 -0.4383 -0.3749 -0.2541 179SER HB1 6150 4.754 6.790 4.793 -0.1619 -0.2568 0.3154 179SER HB2 6151 4.655 6.710 4.920 2.9581 -0.1991 -0.0072 179SER OG 6152 4.622 6.924 4.879 0.3449 -0.2764 0.1071 179SER HG1 6153 4.569 6.922 4.959 -0.8690 0.0010 -0.6618 179SER C 6154 4.602 6.613 4.680 0.6486 0.7323 -0.4005 179SER O 6155 4.662 6.599 4.578 -0.4580 0.2461 0.9653 180ALA N 6156 4.570 6.497 4.743 0.0940 0.2767 0.2261 180ALA HN 6157 4.520 6.493 4.830 -0.4523 -2.0949 -0.1173 180ALA CA 6158 4.625 6.373 4.703 -0.6246 0.5218 1.0095 180ALA HA 6159 4.721 6.393 4.657 -0.3727 -2.0301 0.2702 180ALA CB 6160 4.650 6.283 4.825 0.0693 -0.0881 -0.2365 180ALA HB1 6161 4.552 6.255 4.870 -0.0534 0.2780 -0.2722 180ALA HB2 6162 4.698 6.354 4.896 -0.5629 -0.0734 0.1852 180ALA HB3 6163 4.706 6.192 4.793 0.4949 0.4213 -0.9899 180ALA C 6164 4.550 6.292 4.607 -0.6273 0.8943 0.8164 180ALA O 6165 4.612 6.197 4.559 0.9595 0.1545 -0.1404 181THR N 6166 4.417 6.318 4.573 0.2515 -0.5428 -0.0408 181THR HN 6167 4.357 6.369 4.634 -1.1757 -0.5993 -1.3406 181THR CA 6168 4.348 6.251 4.461 0.8292 0.1208 0.0838 181THR HA 6169 4.350 6.143 4.470 -3.6362 -0.2702 -1.2807 181THR CB 6170 4.196 6.290 4.463 -0.0837 -0.2015 -0.2081 181THR HB 6171 4.153 6.256 4.366 2.7373 -0.7399 -1.3800 181THR OG1 6172 4.174 6.436 4.458 -0.1036 0.8024 -0.4874 181THR HG1 6173 4.255 6.470 4.418 0.5214 2.3644 1.8837 181THR CG2 6174 4.120 6.236 4.584 0.8692 -0.1193 -0.3189 181THR HG21 6175 4.019 6.281 4.594 1.2972 0.7285 0.3248 181THR HG22 6176 4.167 6.272 4.678 1.1238 0.4326 -0.6488 181THR HG23 6177 4.112 6.125 4.586 -0.7726 -0.0246 -0.2361 181THR C 6178 4.404 6.271 4.320 0.1074 -0.5186 0.0759 181THR O 6179 4.421 6.393 4.287 0.2360 0.5269 0.1585 182ASP N 6180 4.442 6.169 4.248 -0.0159 0.0951 -0.1879 182ASP HN 6181 4.439 6.081 4.295 0.5535 -0.1432 -0.5953 182ASP CA 6182 4.511 6.174 4.118 0.8474 0.1872 0.3336 182ASP HA 6183 4.607 6.222 4.125 0.0996 1.9408 -0.8146 182ASP CB 6184 4.549 6.040 4.057 -0.2134 -0.4646 0.1582 182ASP HB1 6185 4.465 5.992 4.003 2.5191 -2.6284 -2.4639 182ASP HB2 6186 4.594 5.975 4.134 0.9205 -0.8547 -0.8159 182ASP CG 6187 4.658 6.046 3.953 -0.1988 0.1948 0.2167 182ASP OD1 6188 4.777 6.072 3.990 -0.0762 -0.2763 0.1966 182ASP OD2 6189 4.628 6.063 3.829 0.0800 0.4415 0.4525 182ASP C 6190 4.437 6.257 4.016 -0.1688 -0.0557 -0.0726 182ASP O 6191 4.318 6.233 3.990 0.1168 0.1708 0.2849 183PRO N 6192 4.485 6.365 3.953 -0.1718 -0.0824 0.1405 183PRO CD 6193 4.609 6.433 3.995 -0.2360 0.1906 -0.4409 183PRO HD1 6194 4.696 6.399 3.935 -0.7319 -0.8446 -0.6135 183PRO HD2 6195 4.624 6.423 4.105 -1.3309 1.4492 -0.1520 183PRO CA 6196 4.410 6.439 3.849 0.2179 0.2690 0.1401 183PRO HA 6197 4.312 6.458 3.890 -0.5341 0.8210 -1.8134 183PRO CB 6198 4.491 6.562 3.827 0.1273 0.7970 -0.1714 183PRO HB1 6199 4.423 6.650 3.816 -2.6206 -1.2374 -0.5945 183PRO HB2 6200 4.549 6.559 3.733 -0.5081 0.0748 -0.5491 183PRO CG 6201 4.574 6.577 3.946 0.0621 -0.0655 0.4697 183PRO HG1 6202 4.663 6.644 3.942 -1.7347 2.4164 -0.7118 183PRO HG2 6203 4.515 6.621 4.029 1.7353 -0.8534 2.1533 183PRO C 6204 4.381 6.363 3.717 -0.1897 -0.1139 -0.1612 183PRO O 6205 4.319 6.418 3.622 0.1288 -0.4328 0.2929 184LYS N 6206 4.440 6.238 3.693 0.6618 -0.0498 -0.2091 184LYS HN 6207 4.513 6.201 3.751 1.9052 -0.6563 -2.0354 184LYS CA 6208 4.399 6.151 3.581 0.5288 0.3205 0.1002 184LYS HA 6209 4.326 6.201 3.519 -0.1373 -0.1596 0.4823 184LYS CB 6210 4.527 6.134 3.503 0.8128 0.2758 0.1994 184LYS HB1 6211 4.504 6.087 3.405 0.9025 3.5447 -1.5540 184LYS HB2 6212 4.600 6.061 3.542 0.3598 -0.0784 0.3964 184LYS CG 6213 4.596 6.270 3.456 0.1916 0.1781 0.2033 184LYS HG1 6214 4.625 6.324 3.548 -2.0858 1.2480 0.3626 184LYS HG2 6215 4.524 6.335 3.402 -0.9063 -0.8529 0.3740 184LYS CD 6216 4.716 6.249 3.360 0.0286 0.1433 -0.5377 184LYS HD1 6217 4.680 6.178 3.283 2.0648 -0.2185 -1.2276 184LYS HD2 6218 4.802 6.202 3.412 -0.4585 -1.5377 -1.1634 184LYS CE 6219 4.769 6.377 3.294 -0.3515 -0.9797 0.1994 184LYS HE1 6220 4.794 6.459 3.365 -0.8883 -0.3813 -0.2926 184LYS HE2 6221 4.687 6.415 3.229 -0.5663 -2.2551 -0.3019 184LYS NZ 6222 4.892 6.354 3.218 1.0452 -0.0357 0.0890 184LYS HZ1 6223 4.951 6.437 3.198 2.7910 -1.1021 0.6379 184LYS HZ2 6224 4.864 6.311 3.128 0.3876 -2.2131 1.2439 184LYS HZ3 6225 4.948 6.291 3.279 -1.6858 -1.8430 0.9113 184LYS C 6226 4.345 6.013 3.628 -0.0563 -0.5220 1.2100 184LYS O 6227 4.233 5.978 3.587 -0.1977 -0.0024 -0.1240 185ARG N 6228 4.423 5.939 3.713 0.9015 0.6411 0.2692 185ARG HN 6229 4.495 5.983 3.766 1.5067 -1.0083 0.8705 185ARG CA 6230 4.404 5.790 3.730 -0.4724 0.1453 -0.8508 185ARG HA 6231 4.373 5.752 3.634 0.2984 0.1221 -1.0946 185ARG CB 6232 4.540 5.730 3.774 -0.3817 0.1867 -0.3070 185ARG HB1 6233 4.525 5.622 3.793 -0.7275 0.0662 -1.2302 185ARG HB2 6234 4.578 5.775 3.868 -2.6504 2.5800 -0.4097 185ARG CG 6235 4.642 5.747 3.660 0.1771 -0.0772 -0.6987 185ARG HG1 6236 4.649 5.852 3.623 -0.2305 -0.0496 -0.6924 185ARG HG2 6237 4.601 5.697 3.570 0.2330 0.7706 -1.2115 185ARG CD 6238 4.782 5.693 3.689 0.1070 -0.5752 0.3879 185ARG HD1 6239 4.848 5.695 3.599 1.5102 3.0615 1.2959 185ARG HD2 6240 4.778 5.594 3.738 0.2134 -0.3286 0.8979 185ARG NE 6241 4.853 5.788 3.785 0.7224 0.0184 0.6274 185ARG HE 6242 4.797 5.866 3.811 -0.4279 -0.2372 -0.9912 185ARG CZ 6243 4.978 5.793 3.820 0.5072 -0.1378 0.4639 185ARG NH1 6244 5.069 5.702 3.802 0.6176 0.7258 -0.0919 185ARG HH11 6245 5.053 5.613 3.760 2.8709 -0.1838 0.8379 185ARG HH12 6246 5.161 5.731 3.828 0.4545 0.0779 1.3232 185ARG NH2 6247 5.007 5.900 3.895 0.2417 0.5814 0.1043 185ARG HH21 6248 5.103 5.914 3.918 0.1776 0.3167 0.5550 185ARG HH22 6249 4.949 5.977 3.870 0.8914 0.9459 -0.2609 185ARG C 6250 4.301 5.753 3.842 -0.1153 0.2214 -0.5887 185ARG O 6251 4.288 5.819 3.948 -1.0842 0.7515 0.3176 186SER N 6252 4.222 5.644 3.812 -0.2114 0.0644 -0.1771 186SER HN 6253 4.258 5.589 3.738 -0.0588 0.6245 -0.5203 186SER CA 6254 4.092 5.603 3.871 -0.1079 0.1795 0.4638 186SER HA 6255 4.101 5.651 3.968 1.2462 -1.2682 1.1179 186SER CB 6256 3.967 5.627 3.792 0.2632 -0.4265 -0.0025 186SER HB1 6257 3.879 5.615 3.859 2.0143 -0.0953 2.5071 186SER HB2 6258 3.961 5.564 3.701 -0.9433 0.4909 -0.5943 186SER OG 6259 3.961 5.766 3.749 -0.0181 -0.2369 -0.4862 186SER HG1 6260 4.021 5.769 3.674 0.9576 1.0175 0.2944 186SER C 6261 4.096 5.456 3.914 0.1454 -0.2670 0.5807 186SER O 6262 4.170 5.373 3.866 -0.2070 -0.2505 0.4360 187ALA N 6263 4.018 5.418 4.020 -0.0679 0.1549 -0.1505 187ALA HN 6264 3.967 5.482 4.076 -0.2963 -0.9971 1.0279 187ALA CA 6265 3.985 5.286 4.068 -0.2868 -0.4885 0.3488 187ALA HA 6266 4.078 5.236 4.090 0.2886 -0.7838 -2.3905 187ALA CB 6267 3.904 5.301 4.199 1.2624 -0.8841 0.0252 187ALA HB1 6268 3.804 5.350 4.193 -0.1655 -3.5900 0.3449 187ALA HB2 6269 3.963 5.362 4.270 0.2501 0.0143 0.1281 187ALA HB3 6270 3.905 5.202 4.248 1.0870 -1.0238 -0.2533 187ALA C 6271 3.908 5.201 3.968 0.0032 -0.2773 0.6027 187ALA O 6272 3.837 5.246 3.881 -0.0768 -0.3576 0.1532 188ARG N 6273 3.920 5.066 3.984 -0.5622 -0.7289 -0.4199 188ARG HN 6274 3.952 5.026 4.070 2.4969 1.2016 -0.5130 188ARG CA 6275 3.870 4.963 3.901 -0.3895 -0.3784 0.0663 188ARG HA 6276 3.918 4.972 3.805 0.4931 0.7247 0.5860 188ARG CB 6277 3.917 4.826 3.953 -0.0669 -0.3256 0.1928 188ARG HB1 6278 3.891 4.812 4.060 -1.8657 -0.9910 -0.2946 188ARG HB2 6279 4.027 4.827 3.939 -0.1083 1.3001 -0.2133 188ARG CG 6280 3.860 4.708 3.866 -1.0507 -0.4757 -0.3712 188ARG HG1 6281 3.895 4.728 3.763 -1.5100 0.3118 -0.3824 188ARG HG2 6282 3.749 4.706 3.869 -1.0787 -2.7013 -1.1381 188ARG CD 6283 3.917 4.575 3.899 0.2058 -0.0805 -0.0973 188ARG HD1 6284 4.028 4.575 3.891 0.1516 0.0683 -0.9322 188ARG HD2 6285 3.875 4.497 3.832 2.7966 -0.9736 -0.7911 188ARG NE 6286 3.876 4.545 4.041 0.2130 -0.7083 0.2150 188ARG HE 6287 3.863 4.616 4.111 -1.7518 0.0340 -0.8218 188ARG CZ 6288 3.898 4.427 4.098 -0.3140 0.4148 -0.2271 188ARG NH1 6289 3.952 4.328 4.031 -0.1027 0.4171 -0.3568 188ARG HH11 6290 3.986 4.332 3.937 -0.5963 -1.6313 -0.6571 188ARG HH12 6291 4.016 4.272 4.084 -1.1267 0.0221 0.4928 188ARG NH2 6292 3.869 4.408 4.227 -0.5358 0.2966 -0.2591 188ARG HH21 6293 3.836 4.481 4.287 -1.1999 -0.2989 0.1162 188ARG HH22 6294 3.883 4.317 4.267 3.8746 0.7012 -0.3540 188ARG C 6295 3.718 4.973 3.855 -0.1673 0.1818 -0.1422 188ARG O 6296 3.633 4.972 3.937 0.3500 0.2445 0.0613 189ASP N 6297 3.695 4.982 3.725 -0.4565 -0.0350 0.2750 189ASP HN 6298 3.776 4.991 3.667 -1.2480 2.1323 -0.6168 189ASP CA 6299 3.569 4.980 3.650 -1.2154 0.2498 0.2724 189ASP HA 6300 3.601 5.001 3.549 0.4513 2.2838 1.1466 189ASP CB 6301 3.494 4.843 3.667 -0.4534 -0.3881 -0.2430 189ASP HB1 6302 3.394 4.844 3.620 -0.8871 -0.8826 0.6542 189ASP HB2 6303 3.472 4.819 3.773 0.0699 -2.9897 -0.6470 189ASP CG 6304 3.559 4.726 3.594 0.1762 -0.4521 0.2575 189ASP OD1 6305 3.613 4.751 3.482 0.5468 0.3578 0.3100 189ASP OD2 6306 3.544 4.613 3.648 0.3119 0.0439 0.1767 189ASP C 6307 3.497 5.110 3.678 -0.2024 -0.6107 0.2492 189ASP O 6308 3.369 5.117 3.664 -0.8979 0.0574 0.4560 190SER N 6309 3.552 5.221 3.721 -0.2322 0.1174 0.0282 190SER HN 6310 3.651 5.230 3.730 -0.1823 -0.3858 0.0589 190SER CA 6311 3.486 5.331 3.785 -0.3904 -0.7674 0.8403 190SER HA 6312 3.401 5.355 3.722 0.5453 -0.3054 -0.2842 190SER CB 6313 3.446 5.293 3.933 0.1044 -0.6610 -0.1947 190SER HB1 6314 3.362 5.223 3.916 -1.1017 0.1088 2.1925 190SER HB2 6315 3.403 5.381 3.986 -1.0995 -0.6717 -1.1147 190SER OG 6316 3.551 5.238 4.014 -0.1800 -0.4549 -0.1242 190SER HG1 6317 3.544 5.148 3.982 -2.9052 0.1758 -1.6463 190SER C 6318 3.571 5.449 3.780 -0.1161 -0.8054 0.1087 190SER O 6319 3.689 5.441 3.744 0.4935 0.6834 -0.1654 191HSD N 6320 3.524 5.563 3.824 0.5321 0.0720 -0.1225 191HSD HN 6321 3.426 5.569 3.843 0.4577 0.8761 -0.7149 191HSD CA 6322 3.589 5.696 3.825 0.0909 0.0055 0.1394 191HSD HA 6323 3.689 5.689 3.784 0.1098 1.3086 -0.0856 191HSD CB 6324 3.513 5.793 3.737 0.0148 -1.0939 -0.5403 191HSD HB1 6325 3.559 5.894 3.729 2.1266 -1.8354 1.2689 191HSD HB2 6326 3.411 5.820 3.772 0.2619 1.3209 -1.4484 191HSD ND1 6327 3.590 5.714 3.504 0.1237 -0.7459 0.3269 191HSD HD1 6328 3.677 5.758 3.483 -0.2755 0.4753 1.1578 191HSD CG 6329 3.497 5.741 3.602 -0.4805 0.2819 -0.6385 191HSD CE1 6330 3.518 5.655 3.404 0.4276 -0.1272 0.3699 191HSD HE1 6331 3.572 5.642 3.310 0.8032 2.1326 0.1978 191HSD NE2 6332 3.390 5.651 3.426 -0.0493 0.2345 -0.1352 191HSD CD2 6333 3.378 5.699 3.558 0.2204 -0.3564 -0.2025 191HSD HD2 6334 3.280 5.697 3.602 0.2759 -1.1153 -0.0996 191HSD C 6335 3.618 5.754 3.963 -0.2104 -0.0035 0.8591 191HSD O 6336 3.601 5.873 3.992 0.3376 0.1460 0.0991 192ILE N 6337 3.662 5.666 4.057 0.3586 0.0066 0.0304 192ILE HN 6338 3.671 5.567 4.052 -2.2313 -0.2486 -0.8114 192ILE CA 6339 3.690 5.711 4.190 0.1360 1.0687 0.3669 192ILE HA 6340 3.639 5.804 4.205 0.0646 1.4135 -1.7206 192ILE CB 6341 3.661 5.604 4.293 0.8826 -0.0466 0.2522 192ILE HB 6342 3.734 5.521 4.305 0.9918 0.1317 0.8324 192ILE CG2 6343 3.666 5.663 4.437 0.2918 0.3859 -0.2545 192ILE HG21 6344 3.620 5.763 4.447 0.2581 0.3968 -0.5195 192ILE HG22 6345 3.775 5.672 4.459 0.7418 -0.9569 -1.7582 192ILE HG23 6346 3.618 5.589 4.505 0.4754 -0.4272 -0.9825 192ILE CG1 6347 3.517 5.544 4.279 0.5402 -0.5528 -0.3947 192ILE HG11 6348 3.490 5.494 4.375 1.4649 -0.1395 0.0994 192ILE HG12 6349 3.535 5.462 4.208 -1.4887 -0.9890 -0.4706 192ILE CD 6350 3.406 5.643 4.239 -0.8390 -0.1732 0.3302 192ILE HD1 6351 3.399 5.723 4.316 0.4362 0.3919 -0.1047 192ILE HD2 6352 3.307 5.592 4.238 0.0028 -1.8749 -0.4582 192ILE HD3 6353 3.425 5.676 4.134 0.4310 -0.4992 0.4402 192ILE C 6354 3.843 5.730 4.189 0.2131 0.0585 0.1438 192ILE O 6355 3.920 5.642 4.158 -0.2113 -0.2219 0.3274 193PRO N 6356 3.896 5.846 4.221 -0.2407 0.0074 0.4731 193PRO CD 6357 3.827 5.974 4.246 1.1626 -0.3036 -0.2338 193PRO HD1 6358 3.806 5.990 4.354 1.0408 1.8653 -0.5419 193PRO HD2 6359 3.726 5.977 4.201 0.8576 -1.9814 0.2705 193PRO CA 6360 4.038 5.880 4.199 -1.1331 0.3391 0.2086 193PRO HA 6361 4.050 5.881 4.092 -0.7349 1.9397 0.2415 193PRO CB 6362 4.054 6.028 4.248 0.2591 -0.5568 0.9838 193PRO HB1 6363 4.138 6.077 4.193 -0.2085 -1.6026 -0.7527 193PRO HB2 6364 4.056 6.045 4.358 0.1827 0.7049 0.8032 193PRO CG 6365 3.918 6.088 4.204 0.1194 -0.0380 0.0671 193PRO HG1 6366 3.890 6.183 4.254 0.2551 1.4908 -2.5519 193PRO HG2 6367 3.912 6.096 4.093 1.6574 -1.1346 -0.1390 193PRO C 6368 4.145 5.799 4.281 0.3299 -0.0735 0.0317 193PRO O 6369 4.115 5.765 4.396 0.6278 0.4030 -0.4777 194VAL N 6370 4.261 5.757 4.226 0.2107 0.3807 0.5267 194VAL HN 6371 4.278 5.767 4.128 -1.1828 0.1962 0.2332 194VAL CA 6372 4.372 5.699 4.294 -0.2373 -0.3106 0.4542 194VAL HA 6373 4.331 5.611 4.342 -1.1011 -1.1287 -1.6651 194VAL CB 6374 4.471 5.651 4.190 -0.2642 0.6061 -0.4488 194VAL HB 6375 4.501 5.737 4.127 1.0401 1.3308 1.0861 194VAL CG1 6376 4.599 5.587 4.250 -0.1739 0.0810 -0.5166 194VAL HG11 6377 4.655 5.537 4.169 0.1353 -1.8789 0.8290 194VAL HG12 6378 4.574 5.497 4.311 1.3366 -0.5087 -0.7355 194VAL HG13 6379 4.654 5.664 4.308 -1.8467 1.3897 -0.5827 194VAL CG2 6380 4.399 5.537 4.117 0.0735 0.0320 -0.3686 194VAL HG21 6381 4.327 5.591 4.051 0.7838 2.7054 0.9251 194VAL HG22 6382 4.348 5.476 4.195 0.9946 -1.3485 -0.8174 194VAL HG23 6383 4.469 5.480 4.053 0.1990 0.8202 -0.9473 194VAL C 6384 4.440 5.796 4.398 0.1864 0.2655 -0.1774 194VAL O 6385 4.491 5.903 4.372 -0.0922 0.5925 0.5632 195LEU N 6386 4.426 5.758 4.526 -0.0938 -0.0671 0.0599 195LEU HN 6387 4.362 5.686 4.550 0.3448 -0.8158 -0.9251 195LEU CA 6388 4.496 5.824 4.636 0.3692 -0.2223 0.4139 195LEU HA 6389 4.493 5.931 4.625 0.7617 -0.3041 -0.5119 195LEU CB 6390 4.435 5.789 4.769 0.4654 -0.0103 -0.1236 195LEU HB1 6391 4.485 5.828 4.860 -0.7571 -2.3112 1.6380 195LEU HB2 6392 4.422 5.682 4.792 -0.7768 0.3758 1.0756 195LEU CG 6393 4.294 5.851 4.789 -0.2596 0.0265 -0.0686 195LEU HG 6394 4.220 5.808 4.718 -0.1339 -1.9216 0.9354 195LEU CD1 6395 4.248 5.808 4.929 -0.0656 -0.0159 0.1558 195LEU HD11 6396 4.140 5.829 4.938 0.4677 2.3851 1.7586 195LEU HD12 6397 4.301 5.850 5.017 -0.1055 -0.1942 0.2660 195LEU HD13 6398 4.259 5.697 4.931 -2.3155 -0.2755 1.1356 195LEU CD2 6399 4.288 6.010 4.789 -0.2633 0.0358 0.5661 195LEU HD21 6400 4.189 6.043 4.828 -1.0729 1.8503 -2.6335 195LEU HD22 6401 4.310 6.038 4.683 0.2396 0.3910 0.7611 195LEU HD23 6402 4.375 6.047 4.847 0.9718 -2.1111 0.1968 195LEU C 6403 4.649 5.798 4.646 0.3986 0.6357 -0.8982 195LEU O 6404 4.692 5.693 4.610 -0.2994 -0.5239 0.1354 196ALA N 6405 4.732 5.895 4.691 0.0409 -0.0140 0.2351 196ALA HN 6406 4.697 5.982 4.724 0.0060 0.1190 -0.1371 196ALA CA 6407 4.875 5.875 4.710 1.2572 0.0025 0.2983 196ALA HA 6408 4.908 5.796 4.644 -0.1209 0.3048 -0.7985 196ALA CB 6409 4.964 5.994 4.665 1.0876 0.4546 0.0398 196ALA HB1 6410 5.062 5.950 4.634 0.0583 -2.8972 1.1161 196ALA HB2 6411 4.979 6.059 4.754 1.3948 1.1771 -0.5219 196ALA HB3 6412 4.921 6.056 4.584 1.7840 0.4809 -0.3177 196ALA C 6413 4.886 5.843 4.862 -0.2101 0.0966 -0.8029 196ALA O 6414 4.846 5.930 4.944 0.6029 0.0705 0.2954 197PRO N 6415 4.930 5.721 4.910 0.0587 -0.3329 0.3785 197PRO CD 6416 4.971 5.611 4.826 0.4196 -0.1054 -0.5306 197PRO HD1 6417 5.052 5.647 4.759 0.0676 2.0973 0.1507 197PRO HD2 6418 4.896 5.571 4.755 0.6845 0.2312 -1.0062 197PRO CA 6419 4.909 5.681 5.050 0.5163 0.4966 0.0291 197PRO HA 6420 4.809 5.701 5.084 1.1090 4.2433 -0.0490 197PRO CB 6421 4.928 5.531 5.043 -0.0684 0.0203 -0.2415 197PRO HB1 6422 4.832 5.481 5.018 0.7904 -0.8075 -2.0721 197PRO HB2 6423 4.961 5.483 5.137 -1.4098 0.0151 0.2512 197PRO CG 6424 5.014 5.508 4.925 0.5657 -0.3286 0.2551 197PRO HG1 6425 5.119 5.535 4.950 -0.0950 0.1537 2.8933 197PRO HG2 6426 5.010 5.405 4.884 0.2631 -1.1712 2.2608 197PRO C 6427 5.000 5.727 5.158 0.1032 -0.4564 1.0931 197PRO O 6428 4.964 5.722 5.275 -0.5351 0.1749 0.3142 198LEU N 6429 5.125 5.773 5.132 0.6168 0.0621 0.1319 198LEU HN 6430 5.150 5.769 5.036 -1.9546 -0.2217 -0.5909 198LEU CA 6431 5.225 5.821 5.227 -0.5323 -0.2668 -0.1280 198LEU HA 6432 5.230 5.744 5.303 -2.1318 0.1204 0.4263 198LEU CB 6433 5.365 5.821 5.156 -0.3217 -0.3064 -0.5976 198LEU HB1 6434 5.387 5.893 5.074 4.2308 -0.1711 0.4734 198LEU HB2 6435 5.389 5.719 5.119 0.9247 0.1127 -0.9832 198LEU CG 6436 5.482 5.852 5.260 -0.6002 0.5054 0.0336 198LEU HG 6437 5.467 5.954 5.301 2.9212 2.8525 -3.7854 198LEU CD1 6438 5.486 5.749 5.373 0.2729 0.5139 1.0194 198LEU HD11 6439 5.580 5.767 5.429 0.4386 -0.1970 0.9861 198LEU HD12 6440 5.504 5.647 5.333 1.4975 0.3600 1.8695 198LEU HD13 6441 5.393 5.747 5.434 -0.9494 -1.0249 -0.7875 198LEU CD2 6442 5.623 5.859 5.196 -0.1130 0.4906 0.2623 198LEU HD21 6443 5.651 5.753 5.182 -0.2534 0.4460 0.3206 198LEU HD22 6444 5.699 5.906 5.263 -1.7984 3.6289 0.1517 198LEU HD23 6445 5.628 5.914 5.099 -0.5242 1.1423 0.6089 198LEU C 6446 5.195 5.958 5.299 -0.1313 0.2549 0.7064 198LEU O 6447 5.216 5.966 5.417 0.1149 -0.1345 0.0137 199PRO N 6448 5.145 6.058 5.225 -0.2705 0.2225 -0.4769 199PRO CD 6449 5.148 6.070 5.081 -0.3271 -0.1221 0.2927 199PRO HD1 6450 5.133 5.976 5.025 2.2285 -0.7492 0.5028 199PRO HD2 6451 5.254 6.102 5.066 -0.6203 0.8490 0.1753 199PRO CA 6452 5.096 6.182 5.289 0.2213 -0.8198 0.3322 199PRO HA 6453 5.175 6.212 5.357 0.4402 0.4785 -0.4689 199PRO CB 6454 5.069 6.275 5.172 0.2598 -0.7066 0.3829 199PRO HB1 6455 5.162 6.332 5.151 -0.1268 -0.7942 -1.7354 199PRO HB2 6456 4.990 6.352 5.186 0.6826 -0.1814 -0.0736 199PRO CG 6457 5.062 6.190 5.048 0.3405 0.3050 0.1318 199PRO HG1 6458 4.956 6.165 5.029 1.1462 -1.6313 -2.2967 199PRO HG2 6459 5.101 6.245 4.959 0.4724 1.0725 0.6525 199PRO C 6460 4.962 6.168 5.366 0.1212 -0.4264 0.1907 199PRO O 6461 4.942 6.237 5.467 0.0825 0.7624 -0.1419 200ILE N 6462 4.874 6.084 5.312 0.7157 -0.1460 -0.6775 200ILE HN 6463 4.882 6.042 5.222 0.5886 -0.0548 -0.7312 200ILE CA 6464 4.751 6.055 5.381 0.4311 0.7324 0.5803 200ILE HA 6465 4.693 6.145 5.391 1.1411 1.2387 0.2187 200ILE CB 6466 4.673 5.975 5.286 0.5060 0.8194 0.7544 200ILE HB 6467 4.724 5.877 5.271 1.1700 0.9872 1.8489 200ILE CG2 6468 4.536 5.934 5.343 -0.2470 -0.4619 0.5776 200ILE HG21 6469 4.474 5.883 5.266 0.2358 -0.5628 0.2502 200ILE HG22 6470 4.479 6.022 5.378 0.4961 0.5037 -0.5461 200ILE HG23 6471 4.551 5.865 5.428 1.4356 -1.2986 -0.3403 200ILE CG1 6472 4.651 6.058 5.154 -0.0053 0.4356 0.1091 200ILE HG11 6473 4.743 6.080 5.096 -1.1692 1.3755 -1.4765 200ILE HG12 6474 4.616 6.151 5.204 -0.2051 0.0839 0.6387 200ILE CD 6475 4.537 6.014 5.055 0.2024 -0.9593 0.5270 200ILE HD1 6476 4.555 5.909 5.026 1.0469 -0.4977 -0.6610 200ILE HD2 6477 4.538 6.081 4.967 -0.1550 0.4146 1.5145 200ILE HD3 6478 4.441 6.028 5.110 0.0472 0.4018 -0.0424 200ILE C 6479 4.766 5.987 5.515 -0.2873 0.5866 0.2600 200ILE O 6480 4.696 6.014 5.605 0.2145 0.2067 -0.2812 201GLY N 6481 4.865 5.891 5.538 0.9038 -0.1047 0.2606 201GLY HN 6482 4.922 5.858 5.464 0.5053 0.7487 -0.4472 201GLY CA 6483 4.878 5.825 5.670 0.3921 -0.0614 -0.4969 201GLY HA1 6484 4.945 5.741 5.658 0.0246 -0.5735 0.8621 201GLY HA2 6485 4.778 5.799 5.703 0.1657 0.8463 -0.4521 201GLY C 6486 4.944 5.923 5.775 0.0586 0.2680 0.6823 201GLY O 6487 4.904 5.935 5.889 0.0175 0.3206 -0.5154 202PHE N 6488 5.043 6.001 5.731 0.0447 -0.0675 -0.5523 202PHE HN 6489 5.081 5.979 5.641 -0.2525 -4.1083 0.0851 202PHE CA 6490 5.103 6.111 5.800 -0.3481 0.5692 0.3096 202PHE HA 6491 5.132 6.081 5.899 1.0549 1.4526 0.1930 202PHE CB 6492 5.228 6.160 5.720 -0.5568 0.1337 0.2548 202PHE HB1 6493 5.229 6.271 5.713 -2.1192 0.1243 -0.3117 202PHE HB2 6494 5.226 6.112 5.620 -1.5985 2.2967 -0.8209 202PHE CG 6495 5.355 6.117 5.790 -0.2460 0.2138 -0.6902 202PHE CD1 6496 5.446 6.030 5.733 -0.1213 0.8160 -0.3847 202PHE HD1 6497 5.419 5.993 5.636 -0.5261 -0.9447 0.3530 202PHE CE1 6498 5.568 5.999 5.793 1.1172 0.0448 -0.3532 202PHE HE1 6499 5.631 5.923 5.750 0.3294 0.3514 -2.1191 202PHE CZ 6500 5.605 6.065 5.911 -0.0522 0.8311 0.2197 202PHE HZ 6501 5.703 6.046 5.952 0.7987 1.2793 -1.5124 202PHE CD2 6502 5.386 6.180 5.915 -0.1233 -0.5164 0.7123 202PHE HD2 6503 5.319 6.249 5.964 0.8133 1.1040 -0.2008 202PHE CE2 6504 5.518 6.158 5.968 0.3832 -0.9098 0.3156 202PHE HE2 6505 5.539 6.214 6.058 1.4327 -0.0228 -0.4632 202PHE C 6506 5.010 6.224 5.832 0.7903 0.3739 0.8051 202PHE O 6507 5.016 6.275 5.942 -0.3948 0.1110 0.4428 203ALA N 6508 4.914 6.263 5.746 -0.3271 -0.4753 0.3823 203ALA HN 6509 4.919 6.253 5.647 -0.6000 2.5172 -0.0333 203ALA CA 6510 4.806 6.355 5.792 0.6496 -0.0294 0.5017 203ALA HA 6511 4.841 6.452 5.826 -2.9161 1.2951 0.8491 203ALA CB 6512 4.708 6.376 5.669 0.4614 0.0142 -0.6192 203ALA HB1 6513 4.757 6.416 5.577 -0.5272 0.2318 -1.0675 203ALA HB2 6514 4.623 6.445 5.691 0.2775 0.2703 -2.0379 203ALA HB3 6515 4.665 6.278 5.639 -0.6437 0.4918 -0.6715 203ALA C 6516 4.724 6.311 5.903 -0.1926 0.3439 0.1916 203ALA O 6517 4.696 6.383 6.002 -0.2120 0.1424 -0.2551 204VAL N 6518 4.677 6.185 5.893 0.7221 0.3671 -0.2596 204VAL HN 6519 4.699 6.123 5.819 -0.8042 -1.3437 0.6408 204VAL CA 6520 4.604 6.115 6.007 1.0948 1.1035 -0.1431 204VAL HA 6521 4.511 6.168 6.017 1.8678 2.4864 -0.0265 204VAL CB 6522 4.568 5.970 5.975 1.5638 0.3818 -0.1041 204VAL HB 6523 4.660 5.909 5.961 -0.0903 -2.2127 -0.4403 204VAL CG1 6524 4.478 5.903 6.085 -0.3798 -0.4294 -0.5236 204VAL HG11 6525 4.540 5.876 6.173 -0.1408 -1.7358 -1.0823 204VAL HG12 6526 4.424 5.814 6.047 -0.5308 -1.0078 0.9524 204VAL HG13 6527 4.397 5.973 6.116 0.6985 -0.0778 1.7050 204VAL CG2 6528 4.468 5.973 5.861 0.3195 -0.4878 -0.9144 204VAL HG21 6529 4.370 6.004 5.902 0.9698 0.0438 0.3088 204VAL HG22 6530 4.454 5.872 5.816 0.7931 -0.6502 -0.7056 204VAL HG23 6531 4.497 6.042 5.779 1.9443 -0.3242 -0.2454 204VAL C 6532 4.679 6.126 6.137 0.2212 -0.4235 -0.7318 204VAL O 6533 4.631 6.165 6.242 -0.3022 -0.0120 -0.8637 205PHE N 6534 4.811 6.092 6.139 0.0253 0.6285 -0.3349 205PHE HN 6535 4.850 6.066 6.051 -2.3691 -0.8248 -1.0808 205PHE CA 6536 4.895 6.102 6.263 -0.2481 -0.1240 -0.1087 205PHE HA 6537 4.855 6.044 6.345 -3.0479 1.4254 -0.2738 205PHE CB 6538 5.034 6.029 6.228 0.6074 -0.2658 0.0375 205PHE HB1 6539 5.057 6.052 6.122 0.8886 0.7998 0.3199 205PHE HB2 6540 5.019 5.919 6.218 2.8523 -0.4527 -1.9761 205PHE CG 6541 5.158 6.043 6.302 0.0414 -0.2846 0.1104 205PHE CD1 6542 5.159 6.053 6.444 0.2415 -0.0450 0.1451 205PHE HD1 6543 5.066 6.039 6.498 1.9043 -0.5626 3.0707 205PHE CE1 6544 5.277 6.063 6.520 0.1659 0.0560 -0.0932 205PHE HE1 6545 5.272 6.087 6.625 -2.6650 1.3442 -0.4367 205PHE CZ 6546 5.399 6.062 6.451 0.4793 -0.2657 -0.1467 205PHE HZ 6547 5.486 6.095 6.507 0.8348 0.6365 -1.1921 205PHE CD2 6548 5.283 6.041 6.242 1.2263 -0.0899 0.1668 205PHE HD2 6549 5.285 6.031 6.134 -1.8494 2.1283 -0.2285 205PHE CE2 6550 5.405 6.051 6.313 -0.4220 -0.2631 -0.1921 205PHE HE2 6551 5.496 6.059 6.256 -0.5225 -1.8284 -0.6110 205PHE C 6552 4.899 6.240 6.317 -0.0380 0.0262 -0.0158 205PHE O 6553 4.893 6.261 6.436 0.5668 0.0535 -0.1801 206MET N 6554 4.918 6.351 6.241 -0.2329 1.0065 0.0709 206MET HN 6555 4.935 6.350 6.143 -0.3108 1.6191 0.0417 206MET CA 6556 4.934 6.485 6.300 -0.1877 -0.2454 0.5275 206MET HA 6557 4.996 6.486 6.389 -2.3500 -0.0348 2.1304 206MET CB 6558 4.989 6.586 6.191 0.0792 0.3449 0.2811 206MET HB1 6559 4.998 6.683 6.244 1.3153 -0.3523 1.4394 206MET HB2 6560 4.914 6.578 6.110 0.4006 -0.0727 0.0202 206MET CG 6561 5.136 6.557 6.135 0.3596 0.3901 0.3238 206MET HG1 6562 5.151 6.622 6.046 -1.0184 0.5400 0.1742 206MET HG2 6563 5.134 6.453 6.096 -0.2214 0.3597 0.4167 206MET SD 6564 5.261 6.584 6.264 0.2540 -0.3744 -0.3736 206MET CE 6565 5.298 6.410 6.297 0.1530 -0.2482 -0.1594 206MET HE1 6566 5.204 6.352 6.309 -0.3840 0.6812 0.2047 206MET HE2 6567 5.366 6.401 6.384 1.1987 -1.3792 -1.0506 206MET HE3 6568 5.348 6.360 6.211 1.4854 -1.0980 1.0617 206MET C 6569 4.803 6.537 6.349 0.4246 -0.1133 -0.8661 206MET O 6570 4.797 6.608 6.450 -0.3039 0.1135 -0.0452 207VAL N 6571 4.691 6.507 6.288 -0.3001 0.2167 -0.8566 207VAL HN 6572 4.703 6.452 6.206 -1.5345 2.1886 -2.4563 207VAL CA 6573 4.556 6.519 6.345 -0.0376 0.5181 0.6614 207VAL HA 6574 4.544 6.625 6.360 -0.6969 0.1568 3.2363 207VAL CB 6575 4.462 6.483 6.233 -0.3884 0.1973 0.6972 207VAL HB 6576 4.491 6.388 6.183 3.3427 1.4197 0.2763 207VAL CG1 6577 4.325 6.481 6.297 -0.2942 0.4037 0.3997 207VAL HG11 6578 4.314 6.386 6.353 -1.1741 -0.1725 -0.7019 207VAL HG12 6579 4.240 6.491 6.226 -0.6324 -1.6754 0.4589 207VAL HG13 6580 4.313 6.564 6.369 -1.2421 0.4048 0.2542 207VAL CG2 6581 4.463 6.577 6.121 0.1759 -0.6884 0.2250 207VAL HG21 6582 4.557 6.591 6.063 -1.0358 0.7515 -1.5055 207VAL HG22 6583 4.431 6.673 6.167 1.2350 -1.2001 2.1549 207VAL HG23 6584 4.385 6.555 6.047 0.5800 -1.9414 0.1566 207VAL C 6585 4.547 6.447 6.480 -0.0267 -0.1257 0.2330 207VAL O 6586 4.494 6.503 6.580 0.2537 0.7609 -0.2610 208HSD N 6587 4.605 6.324 6.486 0.4549 0.0885 -0.1234 208HSD HN 6588 4.640 6.286 6.400 -0.1244 1.1591 -0.8534 208HSD CA 6589 4.600 6.247 6.610 0.3384 0.9563 -0.1761 208HSD HA 6590 4.516 6.279 6.669 -0.0537 1.0347 -0.7636 208HSD CB 6591 4.593 6.092 6.574 -0.0582 0.6489 -0.2163 208HSD HB1 6592 4.636 6.030 6.656 -2.0686 0.4035 0.7044 208HSD HB2 6593 4.650 6.078 6.479 0.0406 0.7911 -0.1779 208HSD ND1 6594 4.390 5.954 6.616 -0.2563 0.1064 -0.9083 208HSD HD1 6595 4.423 5.898 6.692 1.3939 0.4148 -1.3738 208HSD CG 6596 4.457 6.039 6.534 0.1310 0.4975 0.2815 208HSD CE1 6597 4.278 5.910 6.550 0.2076 0.4125 -0.1626 208HSD HE1 6598 4.209 5.828 6.571 -0.9919 1.1144 -1.1922 208HSD NE2 6599 4.273 5.960 6.431 0.6964 -0.4691 -0.8097 208HSD CD2 6600 4.383 6.045 6.419 0.1707 -0.2052 0.6543 208HSD HD2 6601 4.410 6.095 6.327 -1.9751 -0.1156 0.0096 208HSD C 6602 4.713 6.281 6.707 0.0316 -0.1664 0.2857 208HSD O 6603 4.730 6.212 6.805 -0.1655 -0.0072 -0.0291 209LEU N 6604 4.770 6.399 6.695 -0.3660 0.0303 0.3861 209LEU HN 6605 4.766 6.442 6.605 -2.7485 2.0042 1.3287 209LEU CA 6606 4.847 6.470 6.796 0.1772 0.5403 -0.0742 209LEU HA 6607 4.876 6.413 6.882 0.5553 0.1175 -0.4774 209LEU CB 6608 4.984 6.515 6.735 -0.2484 -0.1680 0.4605 209LEU HB1 6609 5.024 6.579 6.817 1.1009 -1.0844 0.5481 209LEU HB2 6610 4.968 6.577 6.644 0.2603 -1.3437 -0.4529 209LEU CG 6611 5.086 6.406 6.697 -0.3988 0.0050 -0.6590 209LEU HG 6612 5.033 6.352 6.616 0.7566 -1.5342 -0.4214 209LEU CD1 6613 5.219 6.484 6.650 -0.4018 0.0895 0.0315 209LEU HD11 6614 5.200 6.544 6.558 0.8448 -0.6006 -0.7148 209LEU HD12 6615 5.295 6.408 6.620 0.3276 1.9730 -3.4331 209LEU HD13 6616 5.263 6.540 6.735 1.2574 -1.0391 -0.0331 209LEU CD2 6617 5.131 6.305 6.798 0.3191 -0.6492 -0.6614 209LEU HD21 6618 5.206 6.230 6.765 -0.4762 -1.2849 -1.0448 209LEU HD22 6619 5.048 6.237 6.825 -0.2088 -0.5335 -1.8968 209LEU HD23 6620 5.167 6.362 6.886 -1.8921 0.2051 -0.2570 209LEU C 6621 4.774 6.592 6.843 -0.5190 -0.0992 -0.1315 209LEU O 6622 4.763 6.624 6.960 0.1040 -0.0991 0.1115 210ALA N 6623 4.715 6.677 6.749 -0.0362 0.6187 0.9429 210ALA HN 6624 4.729 6.650 6.654 -1.9371 -1.1706 1.1101 210ALA CA 6625 4.647 6.800 6.753 -0.3232 -0.2986 -0.3340 210ALA HA 6626 4.706 6.875 6.804 -0.0789 -0.8003 0.1381 210ALA CB 6627 4.609 6.850 6.617 -0.3508 -0.5723 0.0630 210ALA HB1 6628 4.595 6.960 6.619 1.1736 -0.3535 1.4745 210ALA HB2 6629 4.514 6.804 6.581 -0.6882 1.7624 -2.3194 210ALA HB3 6630 4.685 6.834 6.537 -1.7607 2.2483 -1.9974 210ALA C 6631 4.513 6.790 6.830 0.5632 0.2044 0.1054 210ALA O 6632 4.481 6.875 6.916 0.3488 -0.3945 0.2312 211THR N 6633 4.434 6.686 6.801 0.0423 0.1199 0.0769 211THR HN 6634 4.471 6.608 6.752 -1.1138 -0.9115 0.7732 211THR CA 6635 4.292 6.691 6.850 -0.1648 0.3143 0.8251 211THR HA 6636 4.255 6.792 6.861 -0.8276 -0.1292 3.1357 211THR CB 6637 4.191 6.640 6.746 0.3943 -0.6785 0.1369 211THR HB 6638 4.165 6.535 6.769 -0.0933 0.0745 3.6785 211THR OG1 6639 4.241 6.660 6.614 -0.1918 -0.6367 0.2534 211THR HG1 6640 4.318 6.603 6.609 0.3346 -0.0360 1.2422 211THR CG2 6641 4.061 6.717 6.763 0.1283 0.3702 -0.4850 211THR HG21 6642 4.005 6.694 6.670 0.2326 -2.0849 0.0003 211THR HG22 6643 4.077 6.827 6.770 -0.1094 0.3516 0.4845 211THR HG23 6644 3.996 6.680 6.845 0.1176 0.0675 -0.6281 211THR C 6645 4.274 6.617 6.983 -0.3466 0.1784 -0.0368 211THR O 6646 4.166 6.616 7.044 0.3205 -0.1118 -0.4381 212ILE N 6647 4.387 6.571 7.035 -0.1046 0.4029 -0.9368 212ILE HN 6648 4.469 6.581 6.978 0.2418 0.8120 -0.3720 212ILE CA 6649 4.398 6.489 7.157 -0.2765 0.3573 -0.1664 212ILE HA 6650 4.336 6.402 7.141 2.2353 -1.3363 -1.3099 212ILE CB 6651 4.545 6.439 7.169 -0.0137 0.3948 0.8129 212ILE HB 6652 4.612 6.523 7.137 -1.0000 0.7117 -0.4977 212ILE CG2 6653 4.581 6.399 7.308 0.2140 -0.3701 -0.2002 212ILE HG21 6654 4.681 6.351 7.300 1.2340 1.5199 0.5104 212ILE HG22 6655 4.518 6.318 7.350 0.7147 -0.9789 -0.5951 212ILE HG23 6656 4.592 6.490 7.370 3.3772 -1.2103 0.6536 212ILE CG1 6657 4.565 6.325 7.066 -1.2865 0.0404 0.5079 212ILE HG11 6658 4.672 6.293 7.060 -1.7607 -1.8092 1.2840 212ILE HG12 6659 4.556 6.383 6.971 -1.4091 -1.3090 -0.3254 212ILE CD 6660 4.471 6.203 7.064 0.0225 -0.0738 -0.3620 212ILE HD1 6661 4.506 6.144 7.152 -1.3929 -2.0426 -1.0500 212ILE HD2 6662 4.487 6.135 6.978 -0.9563 0.1152 -0.7063 212ILE HD3 6663 4.362 6.224 7.074 -0.1868 -0.7999 -1.0538 212ILE C 6664 4.342 6.548 7.288 -0.4212 0.3466 -0.3602 212ILE O 6665 4.266 6.480 7.354 -0.5808 0.4327 0.2255 213PRO N 6666 4.369 6.668 7.327 -0.4413 -0.3504 0.7784 213PRO CD 6667 4.468 6.762 7.265 -0.0050 -0.3989 0.2064 213PRO HD1 6668 4.455 6.772 7.155 -0.7247 -0.3550 0.2871 213PRO HD2 6669 4.572 6.724 7.274 0.4983 0.0963 -2.6199 213PRO CA 6670 4.346 6.704 7.466 -0.0146 0.4478 1.0643 213PRO HA 6671 4.377 6.627 7.536 1.9264 0.4840 0.3001 213PRO CB 6672 4.420 6.839 7.481 -0.1862 -0.6781 -0.3567 213PRO HB1 6673 4.524 6.815 7.511 0.6497 1.3449 -1.4805 213PRO HB2 6674 4.378 6.910 7.555 2.6509 -0.4697 1.1960 213PRO CG 6675 4.457 6.895 7.345 1.0536 0.0416 -0.4060 213PRO HG1 6676 4.379 6.962 7.303 0.5004 -0.7180 -0.6140 213PRO HG2 6677 4.554 6.948 7.342 0.7156 0.6850 -0.2261 213PRO C 6678 4.197 6.724 7.469 -0.0565 0.7019 -0.5241 213PRO O 6679 4.134 6.719 7.570 0.7146 -1.0371 0.0135 214ILE N 6680 4.134 6.760 7.356 -0.0571 -0.0207 0.3795 214ILE HN 6681 4.185 6.764 7.271 -0.6859 -0.6125 -0.0283 214ILE CA 6682 3.997 6.808 7.361 0.2785 -0.1041 -0.5983 214ILE HA 6683 3.984 6.858 7.456 1.2659 -0.3160 -0.3470 214ILE CB 6684 3.966 6.911 7.249 0.1373 0.9102 0.7587 214ILE HB 6685 3.977 6.859 7.152 -0.4242 1.3398 0.4580 214ILE CG2 6686 3.822 6.967 7.262 0.0274 -0.0160 0.1905 214ILE HG21 6687 3.797 7.011 7.361 -2.2216 -0.1232 -0.2710 214ILE HG22 6688 3.747 6.887 7.245 0.4620 -0.1244 -1.3583 214ILE HG23 6689 3.798 7.040 7.183 3.7754 -0.5979 -1.7231 214ILE CG1 6690 4.056 7.039 7.243 0.3323 -0.9566 0.0292 214ILE HG11 6691 4.097 7.071 7.342 0.9422 1.5585 -0.9790 214ILE HG12 6692 3.991 7.122 7.210 1.0495 -0.9891 -1.4991 214ILE CD 6693 4.160 7.033 7.130 0.3346 0.6723 -0.2076 214ILE HD1 6694 4.221 6.944 7.155 -2.3468 -1.3028 -0.2877 214ILE HD2 6695 4.230 7.118 7.117 -1.4444 2.1706 -0.4692 214ILE HD3 6696 4.110 7.003 7.035 0.0012 1.7165 -0.3727 214ILE C 6697 3.890 6.704 7.360 -0.0262 0.2185 0.2055 214ILE O 6698 3.804 6.701 7.447 0.1852 0.1466 0.3277 215THR N 6699 3.905 6.606 7.265 0.5951 -1.1656 0.4142 215THR HN 6700 3.969 6.623 7.191 -0.1447 0.3354 0.0775 215THR CA 6701 3.799 6.506 7.243 0.4997 -0.5604 -0.0303 215THR HA 6702 3.716 6.510 7.312 0.6588 2.0182 0.0934 215THR CB 6703 3.754 6.518 7.097 0.1486 0.2326 -0.0875 215THR HB 6704 3.696 6.426 7.071 -1.3605 0.4297 2.2798 215THR OG1 6705 3.864 6.542 7.012 -0.1821 -0.5073 0.2076 215THR HG1 6706 3.821 6.528 6.927 -0.0889 -0.2808 0.1233 215THR CG2 6707 3.659 6.638 7.082 0.0154 -0.1758 0.8950 215THR HG21 6708 3.635 6.642 6.974 -0.0245 -2.3586 0.7692 215THR HG22 6709 3.699 6.738 7.107 -2.4456 1.4563 -1.2280 215THR HG23 6710 3.562 6.617 7.133 0.1823 -0.1984 1.2049 215THR C 6711 3.871 6.362 7.239 -0.7080 -0.3269 0.3569 215THR O 6712 3.815 6.258 7.220 -0.0520 -0.1472 0.6420 216GLY N 6713 4.006 6.360 7.253 0.3502 0.0584 0.1957 216GLY HN 6714 4.061 6.442 7.269 1.4762 -0.4522 -0.9036 216GLY CA 6715 4.095 6.240 7.214 -0.0615 0.1328 0.4619 216GLY HA1 6716 4.057 6.148 7.256 2.4261 -1.0221 0.3814 216GLY HA2 6717 4.196 6.268 7.240 -0.8895 1.5484 2.3371 216GLY C 6718 4.090 6.209 7.070 -0.1789 -0.5554 0.7688 216GLY O 6719 4.128 6.092 7.036 -0.1196 -0.4005 0.3992 217THR N 6720 4.043 6.293 6.976 0.1880 -0.2569 -0.6466 217THR HN 6721 3.998 6.376 7.009 -1.3048 -2.1895 2.6027 217THR CA 6722 4.047 6.268 6.833 -0.0444 0.3763 -0.1566 217THR HA 6723 4.006 6.360 6.794 -1.9042 0.2446 1.2968 217THR CB 6724 4.186 6.251 6.762 0.1649 -0.1136 -0.6276 217THR HB 6725 4.229 6.150 6.780 -1.3019 -1.2395 -2.9758 217THR OG1 6726 4.276 6.339 6.819 -0.8284 -0.2316 0.2225 217THR HG1 6727 4.258 6.328 6.912 -1.7199 -2.6359 -0.1608 217THR CG2 6728 4.174 6.277 6.613 -0.5589 -0.3093 -0.3791 217THR HG21 6729 4.115 6.201 6.557 -1.0752 0.0549 -0.3356 217THR HG22 6730 4.277 6.285 6.573 0.2884 -0.0410 1.7354 217THR HG23 6731 4.124 6.373 6.592 -1.4711 -0.7851 -0.4615 217THR C 6732 3.955 6.156 6.788 0.2466 0.6110 0.1992 217THR O 6733 3.986 6.037 6.818 -0.0821 -0.4288 0.1846 218GLY N 6734 3.845 6.184 6.713 0.3462 0.1173 -0.1413 218GLY HN 6735 3.816 6.279 6.705 1.1823 0.7919 3.1654 218GLY CA 6736 3.766 6.084 6.637 -0.0673 0.3717 0.0026 218GLY HA1 6737 3.663 6.112 6.622 0.3746 1.0260 -2.0815 218GLY HA2 6738 3.761 5.984 6.678 0.2207 0.4442 0.2194 218GLY C 6739 3.815 6.084 6.500 -0.0363 -0.1665 0.1624 218GLY O 6740 3.866 5.978 6.453 0.2080 -0.0903 0.0213 219ILE N 6741 3.781 6.190 6.429 0.3769 0.1242 0.3844 219ILE HN 6742 3.749 6.267 6.484 0.6484 -0.3804 1.2719 219ILE CA 6743 3.796 6.224 6.286 0.5360 0.1245 -0.0850 219ILE HA 6744 3.728 6.307 6.270 0.1588 0.0765 1.2034 219ILE CB 6745 3.939 6.276 6.257 0.6976 0.4561 0.6195 219ILE HB 6746 3.936 6.322 6.156 -3.3363 4.1635 2.1354 219ILE CG2 6747 3.966 6.394 6.355 0.3607 -0.5225 -0.1160 219ILE HG21 6748 3.885 6.469 6.349 1.2690 0.4734 -0.2723 219ILE HG22 6749 4.062 6.449 6.346 0.2711 -0.2792 0.4185 219ILE HG23 6750 3.961 6.352 6.458 -2.0028 0.6018 0.2795 219ILE CG1 6751 4.054 6.174 6.262 -0.8842 -0.6597 -0.0930 219ILE HG11 6752 4.055 6.121 6.360 -2.1557 -0.2255 0.1711 219ILE HG12 6753 4.143 6.240 6.259 -0.7344 -0.7119 1.7073 219ILE CD 6754 4.069 6.086 6.143 0.8515 0.4705 0.0102 219ILE HD1 6755 3.970 6.043 6.113 1.7088 -0.1381 -2.1667 219ILE HD2 6756 4.142 6.003 6.141 -0.5216 -0.8708 -3.6814 219ILE HD3 6757 4.096 6.157 6.061 -0.0254 -0.6028 -1.2555 219ILE C 6758 3.751 6.125 6.184 0.1008 0.0342 0.7288 219ILE O 6759 3.729 6.155 6.067 -0.5357 -0.2342 -0.3047 220ASN N 6760 3.712 6.003 6.227 0.2584 0.3493 -0.1536 220ASN HN 6761 3.753 5.974 6.312 0.3324 -0.3521 -0.4238 220ASN CA 6762 3.646 5.901 6.153 0.2405 -0.0342 0.3099 220ASN HA 6763 3.633 5.941 6.054 0.8025 -0.9879 -0.1617 220ASN CB 6764 3.751 5.785 6.139 0.1428 0.1658 -0.0719 220ASN HB1 6765 3.770 5.758 6.245 -0.2257 -1.6653 -0.4316 220ASN HB2 6766 3.840 5.828 6.090 -0.5482 0.3000 -1.2379 220ASN CG 6767 3.701 5.666 6.065 1.4228 0.2285 0.8452 220ASN OD1 6768 3.577 5.652 6.044 -0.2525 -0.6830 -0.3202 220ASN ND2 6769 3.788 5.575 6.011 0.1283 0.0347 0.4911 220ASN HD21 6770 3.749 5.520 5.937 -1.8299 0.7462 0.9282 220ASN HD22 6771 3.880 5.573 6.050 0.0830 0.2520 0.6140 220ASN C 6772 3.518 5.860 6.228 0.0445 -0.7024 -0.9260 220ASN O 6773 3.520 5.807 6.341 0.1812 0.5529 -0.2578 221PRO N 6774 3.397 5.884 6.173 -0.7226 0.2946 0.5616 221PRO CD 6775 3.384 5.984 6.059 0.1570 0.1370 -0.1185 221PRO HD1 6776 3.395 5.931 5.962 -0.2050 -0.0838 -0.0406 221PRO HD2 6777 3.466 6.059 6.062 1.6666 -1.4490 -0.2895 221PRO CA 6778 3.266 5.853 6.230 -0.3628 0.1031 -0.3315 221PRO HA 6779 3.260 5.896 6.329 -0.1137 0.4664 -0.4686 221PRO CB 6780 3.165 5.918 6.132 1.1977 1.1911 0.0491 221PRO HB1 6781 3.077 5.961 6.185 0.3958 0.1429 -0.4039 221PRO HB2 6782 3.127 5.852 6.051 -1.4543 -0.3854 2.4027 221PRO CG 6783 3.244 6.034 6.072 -0.4585 0.8100 -0.8782 221PRO HG1 6784 3.206 6.074 5.976 -0.4878 0.9482 -0.8096 221PRO HG2 6785 3.236 6.117 6.146 -0.3159 -1.1658 1.4851 221PRO C 6786 3.241 5.708 6.250 -0.2503 0.4762 0.7346 221PRO O 6787 3.190 5.669 6.352 0.0392 -0.0975 0.1114 222ALA N 6788 3.292 5.626 6.154 -0.3700 0.2018 0.5359 222ALA HN 6789 3.332 5.666 6.073 0.2970 -1.8679 -0.1984 222ALA CA 6790 3.292 5.490 6.167 -0.2335 0.1087 0.1973 222ALA HA 6791 3.187 5.467 6.179 -0.8294 2.1491 -0.6672 222ALA CB 6792 3.348 5.425 6.042 -0.5166 -0.0507 -0.1520 222ALA HB1 6793 3.291 5.460 5.954 -1.9508 -0.8865 0.4034 222ALA HB2 6794 3.346 5.314 6.043 -0.0766 -0.0712 -1.2097 222ALA HB3 6795 3.452 5.460 6.029 0.2713 -1.8809 0.7860 222ALA C 6796 3.373 5.443 6.291 0.6268 -0.3559 -0.4120 222ALA O 6797 3.325 5.364 6.373 -0.2440 0.1998 0.0613 223ARG N 6798 3.491 5.499 6.318 0.4420 -0.0850 0.3139 223ARG HN 6799 3.524 5.576 6.263 -1.2007 2.2271 2.4062 223ARG CA 6800 3.572 5.454 6.426 -0.4947 -0.0274 -0.1711 223ARG HA 6801 3.593 5.350 6.410 0.9139 0.3139 -0.7254 223ARG CB 6802 3.707 5.532 6.416 -0.1651 0.7084 0.0309 223ARG HB1 6803 3.699 5.641 6.392 0.0903 -0.0167 -4.2015 223ARG HB2 6804 3.773 5.506 6.331 0.2401 1.0269 0.2437 223ARG CG 6805 3.805 5.537 6.538 -0.4387 -0.0145 0.4843 223ARG HG1 6806 3.908 5.539 6.497 -0.2983 -5.4675 -0.0944 223ARG HG2 6807 3.794 5.452 6.608 -0.1958 -0.6620 -0.2445 223ARG CD 6808 3.794 5.673 6.612 -0.3532 -0.6591 -0.1659 223ARG HD1 6809 3.697 5.696 6.661 1.5985 2.2113 2.7011 223ARG HD2 6810 3.820 5.758 6.545 -1.9102 -0.1533 -0.1763 223ARG NE 6811 3.882 5.672 6.733 -0.9350 0.3484 -0.3221 223ARG HE 6812 3.955 5.740 6.741 -0.3149 -0.3914 0.5384 223ARG CZ 6813 3.843 5.617 6.849 0.7735 -0.4342 -0.2622 223ARG NH1 6814 3.737 5.540 6.869 0.1155 0.4474 0.0755 223ARG HH11 6815 3.675 5.526 6.792 1.6301 -1.1075 -0.9369 223ARG HH12 6816 3.744 5.482 6.950 -0.8194 1.9954 1.2973 223ARG NH2 6817 3.920 5.634 6.955 -0.1731 -0.0739 0.1877 223ARG HH21 6818 4.003 5.689 6.949 0.8716 -1.5893 0.1654 223ARG HH22 6819 3.899 5.581 7.038 0.8060 -2.0372 -0.7480 223ARG C 6820 3.516 5.462 6.563 0.2569 0.0680 -0.3887 223ARG O 6821 3.534 5.377 6.651 -0.0662 -0.4482 -0.0966 224SER N 6822 3.449 5.576 6.587 -0.1479 -0.2008 -0.1298 224SER HN 6823 3.451 5.641 6.511 -0.0137 -0.6768 -0.5430 224SER CA 6824 3.386 5.602 6.717 -0.0100 0.3245 -0.5248 224SER HA 6825 3.446 5.566 6.799 -3.5020 0.0144 2.1535 224SER CB 6826 3.352 5.759 6.713 0.8549 -0.0637 0.7569 224SER HB1 6827 3.306 5.796 6.807 2.7720 2.3945 0.8208 224SER HB2 6828 3.284 5.793 6.631 0.5446 -0.4496 0.8519 224SER OG 6829 3.477 5.832 6.716 -0.3947 -0.7085 0.1814 224SER HG1 6830 3.514 5.815 6.803 1.6372 0.6782 -0.3471 224SER C 6831 3.257 5.530 6.727 -0.4277 0.6600 0.2171 224SER O 6832 3.220 5.499 6.841 0.6916 -0.5897 -0.1350 225PHE N 6833 3.192 5.488 6.614 -0.6594 0.2617 -1.2694 225PHE HN 6834 3.224 5.526 6.527 0.0455 2.9537 0.0518 225PHE CA 6835 3.080 5.393 6.609 0.6066 0.7129 -0.5038 225PHE HA 6836 3.001 5.412 6.680 0.3025 -0.5957 -0.4566 225PHE CB 6837 3.014 5.407 6.466 -0.2461 -0.4506 0.2162 225PHE HB1 6838 3.085 5.378 6.385 -0.5715 -0.6153 -0.0112 225PHE HB2 6839 2.999 5.516 6.450 -1.8799 -0.9232 -1.9262 225PHE CG 6840 2.886 5.342 6.450 0.2547 -0.2354 -0.6874 225PHE CD1 6841 2.773 5.392 6.515 0.2864 -0.8973 -0.1488 225PHE HD1 6842 2.780 5.472 6.587 0.3734 -1.0407 0.0043 225PHE CE1 6843 2.645 5.336 6.499 -0.5465 -0.1944 0.1992 225PHE HE1 6844 2.559 5.382 6.545 -1.4621 -0.4362 -1.2460 225PHE CZ 6845 2.632 5.214 6.422 0.0821 -0.2315 -0.0411 225PHE HZ 6846 2.541 5.157 6.416 1.1872 -2.0890 -0.0064 225PHE CD2 6847 2.871 5.233 6.366 0.5334 -0.3337 -0.0400 225PHE HD2 6848 2.958 5.191 6.317 0.1410 -1.6378 0.3434 225PHE CE2 6849 2.746 5.160 6.358 -0.3512 0.6963 -0.4848 225PHE HE2 6850 2.738 5.064 6.308 -1.7289 -0.5817 1.9687 225PHE C 6851 3.118 5.252 6.648 0.0511 -0.1697 -0.3660 225PHE O 6852 3.053 5.177 6.719 -0.0803 0.5734 0.0751 226GLY N 6853 3.234 5.216 6.593 0.6469 0.0947 -0.3497 226GLY HN 6854 3.262 5.273 6.516 2.7095 1.0883 1.0568 226GLY CA 6855 3.302 5.090 6.620 0.4757 0.0037 -0.4372 226GLY HA1 6856 3.404 5.100 6.585 0.4040 1.8162 -0.2272 226GLY HA2 6857 3.253 4.999 6.587 0.4617 -0.0122 -0.3725 226GLY C 6858 3.328 5.062 6.767 -0.1334 0.3159 0.1745 226GLY O 6859 3.303 4.953 6.815 0.1742 -0.2919 0.3795 227ALA N 6860 3.396 5.153 6.843 -0.3577 -0.4056 0.1926 227ALA HN 6861 3.440 5.226 6.789 -1.1739 0.5431 0.7771 227ALA CA 6862 3.416 5.157 6.981 -0.6113 -0.0519 0.2397 227ALA HA 6863 3.461 5.066 7.017 1.2598 -1.2621 -4.4481 227ALA CB 6864 3.525 5.257 7.015 0.5306 0.5824 -0.2779 227ALA HB1 6865 3.483 5.358 6.998 -3.0762 0.0532 3.6571 227ALA HB2 6866 3.613 5.228 6.953 -2.4116 -2.4849 -3.5304 227ALA HB3 6867 3.551 5.247 7.122 -0.8689 0.2744 0.0625 227ALA C 6868 3.285 5.159 7.056 -0.5457 -0.5155 -0.5671 227ALA O 6869 3.268 5.074 7.146 -0.1945 -0.2123 -0.1278 228ALA N 6870 3.198 5.254 7.024 -0.1574 -0.1314 -0.0576 228ALA HN 6871 3.228 5.311 6.949 4.1967 -2.1468 -0.1888 228ALA CA 6872 3.076 5.288 7.101 0.4413 0.6246 0.5592 228ALA HA 6873 3.099 5.298 7.206 -2.4169 -0.4290 1.3864 228ALA CB 6874 3.001 5.412 7.051 0.6512 -0.8347 -0.8428 228ALA HB1 6875 2.997 5.416 6.940 -1.4052 -1.4673 -0.8302 228ALA HB2 6876 3.080 5.487 7.075 -0.5658 -0.6146 3.1276 228ALA HB3 6877 2.900 5.441 7.087 0.3486 -2.0075 -0.7171 228ALA C 6878 2.981 5.174 7.104 0.3987 0.3179 -0.4616 228ALA O 6879 2.924 5.147 7.207 0.1661 -0.4666 -0.3176 229VAL N 6880 2.959 5.105 6.998 -0.2148 0.2159 -0.0098 229VAL HN 6881 3.001 5.133 6.913 2.3514 -0.7031 0.8529 229VAL CA 6882 2.864 4.995 6.984 0.1165 -0.1328 -0.2715 229VAL HA 6883 2.771 5.045 7.005 2.2884 4.6453 -0.6657 229VAL CB 6884 2.841 4.966 6.834 -0.4939 -0.2666 0.2384 229VAL HB 6885 2.939 4.974 6.782 -0.4614 0.6095 0.4279 229VAL CG1 6886 2.791 4.818 6.811 -0.4982 -0.1629 0.0695 229VAL HG11 6887 2.698 4.795 6.868 0.3806 -1.5387 1.0037 229VAL HG12 6888 2.870 4.748 6.844 -1.4566 -1.6133 -0.6279 229VAL HG13 6889 2.779 4.793 6.704 1.2822 -0.7895 -0.0208 229VAL CG2 6890 2.740 5.061 6.773 -0.4108 -0.5551 0.6420 229VAL HG21 6891 2.785 5.162 6.760 0.4730 -1.1966 -1.6293 229VAL HG22 6892 2.644 5.070 6.829 -1.2376 1.1090 -0.9435 229VAL HG23 6893 2.722 5.015 6.674 1.5913 0.1435 -0.0819 229VAL C 6894 2.906 4.875 7.077 0.4898 -0.6269 -0.1114 229VAL O 6895 2.821 4.809 7.140 0.5331 -0.2286 -0.3676 230ILE N 6896 3.039 4.848 7.084 -0.5157 -0.0852 -0.2967 230ILE HN 6897 3.099 4.911 7.034 -1.2910 0.0186 -1.1384 230ILE CA 6898 3.089 4.730 7.153 0.4988 -0.0018 0.2340 230ILE HA 6899 3.012 4.655 7.150 0.0006 0.5152 -2.2989 230ILE CB 6900 3.215 4.691 7.070 0.1795 0.3807 -0.1123 230ILE HB 6901 3.284 4.778 7.068 -0.2947 0.7595 0.0062 230ILE CG2 6902 3.284 4.571 7.138 0.5672 0.3904 -0.2645 230ILE HG21 6903 3.342 4.618 7.221 -0.5642 -1.2349 1.5149 230ILE HG22 6904 3.359 4.523 7.072 -0.0769 0.2119 -0.8892 230ILE HG23 6905 3.226 4.485 7.177 1.6873 -0.9031 -1.3346 230ILE CG1 6906 3.175 4.656 6.925 0.3528 0.1729 0.4183 230ILE HG11 6907 3.263 4.635 6.860 -0.6143 0.2729 -0.9835 230ILE HG12 6908 3.121 4.740 6.875 -2.2560 -1.7322 -0.2340 230ILE CD 6909 3.088 4.527 6.910 -0.9432 0.0506 -0.0147 230ILE HD1 6910 3.041 4.508 6.811 -2.6864 -1.5645 1.0387 230ILE HD2 6911 2.991 4.536 6.964 -2.3845 -0.5738 -2.3631 230ILE HD3 6912 3.135 4.431 6.942 -0.0007 0.6926 0.5523 230ILE C 6913 3.116 4.762 7.298 -0.0359 0.0091 -0.3474 230ILE O 6914 3.135 4.665 7.375 -0.0385 0.2221 0.2580 231ILE N 6915 3.117 4.888 7.344 -0.1588 0.5024 -0.0016 231ILE HN 6916 3.115 4.965 7.281 -2.1174 -0.5125 -1.2424 231ILE CA 6917 3.145 4.918 7.481 -0.6284 -0.6207 -0.3100 231ILE HA 6918 3.186 4.829 7.528 -1.7254 -1.4944 -0.9398 231ILE CB 6919 3.249 5.032 7.483 0.0895 0.1833 0.1206 231ILE HB 6920 3.331 5.002 7.414 -0.0953 0.9216 -0.4417 231ILE CG2 6921 3.193 5.170 7.437 0.0628 -0.4845 -0.4897 231ILE HG21 6922 3.278 5.240 7.418 0.8985 -1.0456 1.0158 231ILE HG22 6923 3.136 5.215 7.520 3.3384 1.1631 1.0604 231ILE HG23 6924 3.129 5.162 7.347 -1.9043 -0.8591 0.8861 231ILE CG1 6925 3.328 5.053 7.619 -0.3589 0.4995 0.5590 231ILE HG11 6926 3.267 5.106 7.696 1.5662 0.0242 2.4835 231ILE HG12 6927 3.421 5.113 7.606 1.1419 -1.6539 0.9090 231ILE CD 6928 3.380 4.923 7.697 -0.1077 -0.3091 0.3242 231ILE HD1 6929 3.300 4.851 7.727 -1.6012 1.4122 0.6806 231ILE HD2 6930 3.431 4.965 7.786 -1.0366 0.2829 0.5958 231ILE HD3 6931 3.458 4.865 7.643 0.3943 -0.0796 0.7962 231ILE C 6932 3.025 4.953 7.560 0.1083 -0.2156 -0.1628 231ILE O 6933 3.020 4.943 7.685 -0.0174 0.7788 0.0683 232ASN N 6934 2.931 5.005 7.485 0.2887 -0.2715 0.0230 232ASN HN 6935 2.947 5.017 7.387 0.9679 -0.3911 0.1119 232ASN CA 6936 2.789 5.031 7.518 -0.2924 0.1644 -0.5606 232ASN HA 6937 2.761 5.100 7.440 0.7812 0.5949 -0.5806 232ASN CB 6938 2.706 4.899 7.508 -0.0338 -0.0716 0.0354 232ASN HB1 6939 2.709 4.833 7.597 -1.3192 -0.5763 -0.2713 232ASN HB2 6940 2.743 4.835 7.426 -0.0831 1.1339 -0.9607 232ASN CG 6941 2.558 4.930 7.465 0.2575 -0.6768 -0.0869 232ASN OD1 6942 2.521 5.040 7.427 0.1543 0.1425 -0.3624 232ASN ND2 6943 2.471 4.833 7.479 0.4526 -0.1139 0.2618 232ASN HD21 6944 2.380 4.863 7.508 -0.9708 -2.8051 -1.0088 232ASN HD22 6945 2.494 4.742 7.513 0.3617 -0.2588 -0.0561 232ASN C 6946 2.772 5.108 7.643 0.3483 -0.1106 -0.3009 232ASN O 6947 2.689 5.076 7.732 -0.2802 0.4296 0.6779 233ASP N 6948 2.853 5.212 7.664 0.6782 -0.0627 -0.0113 233ASP HN 6949 2.898 5.265 7.592 0.4301 -0.7502 -0.6962 233ASP CA 6950 2.864 5.287 7.783 -0.2699 -0.6234 0.3901 233ASP HA 6951 2.819 5.237 7.868 0.8636 0.7599 1.8861 233ASP CB 6952 3.010 5.316 7.815 0.0635 -0.1663 0.3967 233ASP HB1 6953 3.046 5.392 7.743 -2.0348 -1.0580 -1.7291 233ASP HB2 6954 3.064 5.221 7.793 -0.6921 -0.4382 -0.3331 233ASP CG 6955 3.043 5.381 7.952 0.0653 1.4693 -0.3584 233ASP OD1 6956 2.953 5.389 8.040 0.3316 -0.0719 -0.3893 233ASP OD2 6957 3.166 5.399 7.977 0.1715 0.2060 0.1537 233ASP C 6958 2.787 5.419 7.770 -0.0938 -0.6348 0.0790 233ASP O 6959 2.793 5.489 7.673 0.0417 -0.1618 -0.0592 234LYS N 6960 2.714 5.458 7.880 -0.3434 0.3136 1.3480 234LYS HN 6961 2.693 5.398 7.957 0.1615 -2.6828 -0.6802 234LYS CA 6962 2.645 5.586 7.883 0.0851 0.0651 0.8540 234LYS HA 6963 2.570 5.573 7.806 1.6083 -0.8682 -0.5375 234LYS CB 6964 2.586 5.607 8.028 0.4249 0.0963 0.5168 234LYS HB1 6965 2.672 5.602 8.098 -0.9188 -1.0152 2.1699 234LYS HB2 6966 2.517 5.524 8.056 -0.5056 0.0359 -1.7272 234LYS CG 6967 2.513 5.736 8.064 -0.0158 0.3027 0.3946 234LYS HG1 6968 2.594 5.811 8.054 0.1824 -0.2030 -2.7927 234LYS HG2 6969 2.470 5.731 8.167 -0.4798 -0.5994 0.1656 234LYS CD 6970 2.400 5.772 7.963 0.2615 0.1859 0.2353 234LYS HD1 6971 2.340 5.680 7.950 0.6491 -0.2666 1.5220 234LYS HD2 6972 2.453 5.805 7.871 1.3464 0.7557 1.0301 234LYS CE 6973 2.311 5.884 8.007 -0.2387 -0.3783 -0.3226 234LYS HE1 6974 2.374 5.965 8.051 -0.0788 -0.8286 0.3038 234LYS HE2 6975 2.238 5.848 8.083 -1.1332 0.3484 -0.8271 234LYS NZ 6976 2.234 5.943 7.897 0.5887 -0.0803 -0.1454 234LYS HZ1 6977 2.195 5.859 7.850 2.5315 -0.7777 -0.5754 234LYS HZ2 6978 2.311 5.983 7.839 -0.4529 2.3147 0.0306 234LYS HZ3 6979 2.160 6.014 7.914 -0.5450 -0.7821 -1.8348 234LYS C 6980 2.711 5.721 7.851 -0.9842 0.4136 -0.1356 234LYS O 6981 2.665 5.809 7.782 -0.1705 0.1133 -0.2913 235LYS N 6982 2.837 5.749 7.902 -0.0793 -0.5262 -0.4423 235LYS HN 6983 2.870 5.698 7.981 1.0740 0.8317 0.0022 235LYS CA 6984 2.911 5.872 7.861 0.7173 0.7087 0.5807 235LYS HA 6985 2.845 5.957 7.872 -0.3982 0.0330 -0.6035 235LYS CB 6986 3.033 5.890 7.957 -0.0538 0.0858 0.6722 235LYS HB1 6987 3.093 5.797 7.957 1.7114 1.1539 2.2214 235LYS HB2 6988 3.006 5.899 8.064 5.5960 -0.8050 2.5085 235LYS CG 6989 3.131 6.005 7.930 -0.4665 -0.0634 0.0409 235LYS HG1 6990 3.182 5.978 7.835 1.6325 -0.1874 1.1359 235LYS HG2 6991 3.217 5.987 7.998 -2.1176 -3.5926 1.4756 235LYS CD 6992 3.075 6.146 7.949 -0.3667 0.7493 0.4414 235LYS HD1 6993 3.033 6.161 8.051 0.3189 1.2720 0.6506 235LYS HD2 6994 2.996 6.153 7.871 -0.7016 0.2083 0.7286 235LYS CE 6995 3.190 6.246 7.927 0.5383 0.1488 -0.2017 235LYS HE1 6996 3.250 6.217 7.838 0.4439 1.3107 -0.6671 235LYS HE2 6997 3.264 6.250 8.010 0.9062 -1.4278 -0.4285 235LYS NZ 6998 3.146 6.389 7.903 0.0211 -0.2121 0.4537 235LYS HZ1 6999 3.224 6.458 7.897 0.2219 -0.4950 -0.3206 235LYS HZ2 7000 3.076 6.408 7.977 -0.1646 -2.0304 0.7851 235LYS HZ3 7001 3.101 6.380 7.809 0.2113 -0.7959 0.4141 235LYS C 7002 2.954 5.865 7.715 -0.7286 0.5408 0.3626 235LYS O 7003 2.947 5.965 7.649 0.1759 -0.1468 0.6660 236ALA N 7004 2.998 5.748 7.664 0.1934 0.0649 0.1043 236ALA HN 7005 3.000 5.664 7.718 -1.5952 -0.2798 -0.3002 236ALA CA 7006 3.045 5.730 7.528 0.4990 0.0156 -0.2352 236ALA HA 7007 3.104 5.818 7.504 0.6227 0.2325 0.8149 236ALA CB 7008 3.119 5.593 7.524 0.3666 0.2748 -0.2498 236ALA HB1 7009 3.146 5.576 7.418 1.5848 -1.3024 0.2817 236ALA HB2 7010 3.061 5.511 7.572 1.0932 -0.1417 -0.0830 236ALA HB3 7011 3.207 5.594 7.592 0.5954 2.2094 -0.5267 236ALA C 7012 2.930 5.740 7.429 -0.8350 -0.1013 -0.4140 236ALA O 7013 2.946 5.781 7.315 -0.0752 0.1237 0.4566 237TRP N 7014 2.808 5.726 7.480 0.1356 0.5269 -0.1950 237TRP HN 7015 2.795 5.710 7.578 -1.7747 2.0301 -0.1599 237TRP CA 7016 2.697 5.753 7.396 0.0412 -0.6961 -0.6073 237TRP HA 7017 2.714 5.733 7.292 0.2304 -1.7549 -0.3861 237TRP CB 7018 2.576 5.667 7.433 -0.1233 -1.1129 0.3753 237TRP HB1 7019 2.483 5.702 7.384 -0.5882 0.7768 2.4712 237TRP HB2 7020 2.552 5.667 7.542 -0.2874 -1.1909 0.3392 237TRP CG 7021 2.582 5.532 7.367 0.0530 -0.4265 -0.1516 237TRP CD1 7022 2.568 5.419 7.448 0.2350 0.3373 -0.0578 237TRP HD1 7023 2.555 5.414 7.555 -0.1526 0.3715 -0.1029 237TRP NE1 7024 2.564 5.309 7.362 0.2700 -0.4130 0.1051 237TRP HE1 7025 2.545 5.217 7.386 -1.5669 0.0168 0.4275 237TRP CE2 7026 2.573 5.350 7.234 -0.2042 0.5273 0.2275 237TRP CD2 7027 2.595 5.485 7.230 -0.2295 0.1351 0.0831 237TRP CE3 7028 2.624 5.547 7.109 0.5464 0.3243 -0.2441 237TRP HE3 7029 2.636 5.654 7.099 -2.5489 0.9039 1.0303 237TRP CZ3 7030 2.631 5.469 6.989 0.4716 -0.5360 0.3043 237TRP HZ3 7031 2.660 5.519 6.898 1.1190 -1.7142 -0.1609 237TRP CZ2 7032 2.572 5.274 7.119 0.2271 -0.1289 0.0692 237TRP HZ2 7033 2.556 5.167 7.123 -1.4697 0.0291 -1.2998 237TRP CH2 7034 2.595 5.335 6.989 -0.2153 0.0540 -0.1900 237TRP HH2 7035 2.600 5.281 6.896 -0.4345 -0.1726 -0.0706 237TRP C 7036 2.655 5.904 7.397 -0.1768 0.1390 -0.3201 237TRP O 7037 2.622 5.954 7.295 -0.5457 -0.2425 -0.2398 238ASP N 7038 2.661 5.965 7.516 0.0366 -0.5982 0.6292 238ASP HN 7039 2.687 5.918 7.599 0.4407 -0.4611 0.5800 238ASP CA 7040 2.629 6.101 7.541 1.0982 -0.0595 0.3976 238ASP HA 7041 2.526 6.112 7.510 0.6710 -0.0946 1.7323 238ASP CB 7042 2.646 6.141 7.690 -0.1524 0.0483 1.0935 238ASP HB1 7043 2.628 6.251 7.691 -0.1476 0.0485 1.1953 238ASP HB2 7044 2.750 6.138 7.731 -0.1297 0.1133 1.0408 238ASP CG 7045 2.544 6.078 7.780 -0.4891 -0.5428 0.4848 238ASP OD1 7046 2.449 6.018 7.728 0.1372 -0.0393 -0.8023 238ASP OD2 7047 2.543 6.100 7.901 -0.1686 -0.6263 0.5636 238ASP C 7048 2.709 6.192 7.454 -0.0826 -0.3807 0.1916 238ASP O 7049 2.659 6.291 7.389 -0.4138 0.0255 0.3007 239ASP N 7050 2.842 6.166 7.448 0.2155 -0.7093 0.0223 239ASP HN 7051 2.881 6.091 7.501 1.8495 0.8066 1.0600 239ASP CA 7052 2.925 6.253 7.363 -0.7816 -0.0214 0.4090 239ASP HA 7053 2.888 6.352 7.346 0.2750 0.6909 1.9925 239ASP CB 7054 3.065 6.276 7.430 0.4608 0.3045 0.1058 239ASP HB1 7055 3.142 6.327 7.368 1.6958 2.3105 3.0505 239ASP HB2 7056 3.105 6.177 7.460 1.7609 0.3733 -1.2967 239ASP CG 7057 3.056 6.355 7.554 0.3891 -0.5094 -0.1952 239ASP OD1 7058 2.967 6.445 7.566 -0.3105 0.1393 0.4856 239ASP OD2 7059 3.153 6.356 7.633 0.1938 -0.1655 0.4538 239ASP C 7060 2.940 6.206 7.219 0.4992 -0.1352 0.3653 239ASP O 7061 3.004 6.268 7.134 -0.2360 -0.0882 -0.3115 240HSD N 7062 2.865 6.097 7.174 -0.0295 -0.1565 -0.5319 240HSD HN 7063 2.813 6.046 7.242 3.4844 -1.0773 1.7791 240HSD CA 7064 2.877 6.034 7.045 0.9013 0.1911 0.1694 240HSD HA 7065 2.981 6.008 7.035 0.6086 -0.4899 -1.4233 240HSD CB 7066 2.782 5.905 7.037 0.5079 -0.1677 -0.0802 240HSD HB1 7067 2.679 5.947 7.034 -0.6960 -2.9828 -0.7728 240HSD HB2 7068 2.789 5.844 7.130 1.3071 -2.0364 -1.2955 240HSD ND1 7069 2.881 5.704 6.922 -0.1359 0.6212 0.0071 240HSD HD1 7070 2.925 5.676 7.007 -0.6461 0.5805 0.2583 240HSD CG 7071 2.806 5.821 6.915 -0.0902 0.3286 0.1159 240HSD CE1 7072 2.858 5.637 6.805 -0.6325 -0.6110 0.2770 240HSD HE1 7073 2.900 5.541 6.777 0.5429 0.3081 -1.2944 240HSD NE2 7074 2.773 5.704 6.728 -0.2221 0.4079 -0.1284 240HSD CD2 7075 2.744 5.822 6.795 0.3256 -0.4203 0.3650 240HSD HD2 7076 2.693 5.906 6.748 2.6747 0.0496 -1.5699 240HSD C 7077 2.852 6.125 6.926 0.3259 0.3949 0.0938 240HSD O 7078 2.906 6.104 6.816 0.0925 -0.2232 -0.0729 241TRP N 7079 2.756 6.214 6.941 -0.3777 -0.6353 -0.4754 241TRP HN 7080 2.706 6.236 7.024 -0.5348 1.2087 -1.0242 241TRP CA 7081 2.713 6.297 6.830 0.9107 0.1053 0.0534 241TRP HA 7082 2.676 6.233 6.751 0.4009 0.4214 0.0336 241TRP CB 7083 2.596 6.391 6.870 -0.1283 -0.1995 0.5233 241TRP HB1 7084 2.515 6.323 6.905 0.6854 -1.0274 0.8500 241TRP HB2 7085 2.546 6.441 6.784 0.2622 -0.5187 0.1003 241TRP CG 7086 2.620 6.496 6.967 0.5118 -0.1784 -0.1075 241TRP CD1 7087 2.625 6.486 7.106 -0.5679 0.9637 0.7600 241TRP HD1 7088 2.600 6.388 7.144 -2.4049 0.2624 -1.9793 241TRP NE1 7089 2.626 6.609 7.166 0.2431 0.3523 0.1456 241TRP HE1 7090 2.578 6.628 7.249 0.3731 -1.6207 0.7307 241TRP CE2 7091 2.641 6.701 7.076 -0.1296 -0.3228 -0.3680 241TRP CD2 7092 2.638 6.637 6.944 0.0028 -0.1879 -0.4620 241TRP CE3 7093 2.655 6.718 6.831 -0.1481 -0.4047 0.2895 241TRP HE3 7094 2.667 6.689 6.728 -1.6652 0.4100 -0.1447 241TRP CZ3 7095 2.667 6.860 6.848 0.4277 0.1155 0.2527 241TRP HZ3 7096 2.681 6.926 6.763 -0.6921 0.2485 0.1617 241TRP CZ2 7097 2.653 6.835 7.084 -0.8284 0.2622 -0.6203 241TRP HZ2 7098 2.672 6.885 7.178 -0.9905 0.2634 -0.5873 241TRP CH2 7099 2.673 6.909 6.970 0.0871 -0.4810 -0.0383 241TRP HH2 7100 2.692 7.015 6.979 0.9574 -0.7863 2.2467 241TRP C 7101 2.822 6.383 6.765 -0.0128 -0.5561 -0.7849 241TRP O 7102 2.823 6.416 6.646 -0.3434 0.5682 -0.7024 242ILE N 7103 2.921 6.422 6.850 -0.3371 0.1505 -0.3607 242ILE HN 7104 2.924 6.378 6.940 0.2377 0.2379 -0.3371 242ILE CA 7105 3.031 6.511 6.821 -0.6337 -0.0119 0.5817 242ILE HA 7106 2.990 6.607 6.795 0.5641 0.5811 0.8173 242ILE CB 7107 3.113 6.526 6.942 -0.9671 -0.3549 -0.2001 242ILE HB 7108 3.151 6.425 6.969 -1.3004 -0.1503 1.1035 242ILE CG2 7109 3.246 6.605 6.912 -0.0271 0.0770 -0.1888 242ILE HG21 7110 3.208 6.707 6.889 0.5013 0.7359 1.6783 242ILE HG22 7111 3.306 6.547 6.839 -1.2578 0.5887 -1.6754 242ILE HG23 7112 3.316 6.614 6.998 -0.6655 -1.9666 0.5848 242ILE CG1 7113 3.033 6.593 7.062 0.0482 0.2876 0.3800 242ILE HG11 7114 2.936 6.545 7.085 0.1250 -0.5242 -0.8795 242ILE HG12 7115 3.013 6.696 7.024 -1.7934 0.7336 2.3434 242ILE CD 7116 3.105 6.589 7.199 0.2739 -0.7822 -0.1917 242ILE HD1 7117 3.149 6.489 7.217 1.9133 -0.0628 0.0208 242ILE HD2 7118 3.029 6.614 7.275 1.8813 0.6014 1.0278 242ILE HD3 7119 3.186 6.664 7.215 -1.3823 0.7127 1.6623 242ILE C 7120 3.115 6.458 6.707 -0.3084 -0.5674 0.2231 242ILE O 7121 3.150 6.537 6.616 -0.0198 0.3248 0.0778 243PHE N 7122 3.127 6.325 6.701 0.0078 -0.3202 0.3682 243PHE HN 7123 3.102 6.271 6.782 -2.7141 0.3538 0.0568 243PHE CA 7124 3.216 6.259 6.605 -0.0472 -0.3487 0.0044 243PHE HA 7125 3.289 6.333 6.578 -0.4217 0.1170 0.2583 243PHE CB 7126 3.291 6.133 6.657 -0.3538 0.1460 -0.0708 243PHE HB1 7127 3.378 6.106 6.594 -0.2487 1.9976 -0.7804 243PHE HB2 7128 3.222 6.046 6.664 -1.0114 0.5205 -1.5873 243PHE CG 7129 3.345 6.173 6.788 0.1795 0.0393 -0.9730 243PHE CD1 7130 3.440 6.270 6.792 -0.2305 0.4641 -0.4509 243PHE HD1 7131 3.487 6.310 6.703 -1.1602 -0.3401 -1.3220 243PHE CE1 7132 3.480 6.323 6.916 0.0035 0.1771 0.0829 243PHE HE1 7133 3.564 6.392 6.909 -0.2818 0.5580 0.3545 243PHE CZ 7134 3.422 6.281 7.036 0.3706 0.1988 0.5001 243PHE HZ 7135 3.439 6.332 7.130 -0.4940 0.6058 0.4507 243PHE CD2 7136 3.280 6.134 6.914 -0.0896 0.1752 0.0039 243PHE HD2 7137 3.192 6.073 6.897 1.7668 -2.4985 -0.5852 243PHE CE2 7138 3.319 6.188 7.033 0.0785 -0.2037 -0.1559 243PHE HE2 7139 3.270 6.165 7.127 -0.1908 0.7097 -0.0694 243PHE C 7140 3.142 6.223 6.479 -0.2275 0.3098 -0.3062 243PHE O 7141 3.196 6.164 6.385 -0.0969 0.4839 -0.4478 244TRP N 7142 3.017 6.273 6.469 0.2429 0.3776 0.3075 244TRP HN 7143 2.981 6.322 6.548 0.3174 0.6527 0.1752 244TRP CA 7144 2.940 6.287 6.344 -0.1081 -0.9904 -0.0054 244TRP HA 7145 2.994 6.229 6.271 0.9481 -0.1870 0.0941 244TRP CB 7146 2.803 6.224 6.363 0.0879 0.1460 0.4169 244TRP HB1 7147 2.736 6.249 6.278 0.4565 0.8029 0.3142 244TRP HB2 7148 2.757 6.264 6.456 -0.5816 -2.3105 1.2070 244TRP CG 7149 2.807 6.072 6.376 0.4032 0.1185 -0.3037 244TRP CD1 7150 2.816 6.011 6.495 -0.0454 -0.2733 -0.9051 244TRP HD1 7151 2.814 6.059 6.592 0.2865 0.9185 -1.4706 244TRP NE1 7152 2.818 5.873 6.472 -1.2726 0.4583 0.2978 244TRP HE1 7153 2.819 5.801 6.537 -1.5558 0.4179 0.2594 244TRP CE2 7154 2.815 5.851 6.341 0.0267 0.1388 0.0077 244TRP CD2 7155 2.803 5.974 6.274 0.0392 0.5802 0.7197 244TRP CE3 7156 2.794 5.976 6.136 0.2795 0.2595 0.0307 244TRP HE3 7157 2.780 6.069 6.084 -3.4494 0.9911 1.9987 244TRP CZ3 7158 2.794 5.855 6.062 -0.6731 -0.1670 -0.3129 244TRP HZ3 7159 2.799 5.855 5.954 0.1521 2.2042 -0.3351 244TRP CZ2 7160 2.822 5.733 6.275 0.4281 0.4604 0.1507 244TRP HZ2 7161 2.846 5.638 6.320 0.0525 0.3416 0.0998 244TRP CH2 7162 2.805 5.739 6.130 0.4140 -0.1181 0.0461 244TRP HH2 7163 2.804 5.641 6.085 -0.5954 -0.3917 0.6325 244TRP C 7164 2.932 6.437 6.309 -0.9156 -0.1020 -0.2164 244TRP O 7165 2.982 6.476 6.200 -0.1739 0.1110 -0.4927 245VAL N 7166 2.880 6.519 6.399 -0.8084 -0.3064 -0.4972 245VAL HN 7167 2.835 6.482 6.480 -0.2849 -1.2174 -0.6160 245VAL CA 7168 2.876 6.664 6.363 0.2009 0.0104 0.0995 245VAL HA 7169 2.819 6.670 6.271 2.2801 1.8187 -1.1490 245VAL CB 7170 2.789 6.729 6.476 -0.3259 -0.6428 -0.2931 245VAL HB 7171 2.828 6.681 6.568 0.1938 -2.1183 -1.2555 245VAL CG1 7172 2.805 6.878 6.462 -0.2194 -0.4052 -0.0996 245VAL HG11 7173 2.807 6.912 6.356 -0.4644 1.4238 0.4511 245VAL HG12 7174 2.905 6.914 6.496 -0.7464 2.0936 -1.0005 245VAL HG13 7175 2.732 6.927 6.530 0.5788 -1.6355 1.7404 245VAL CG2 7176 2.643 6.690 6.451 0.4201 -0.4148 0.6480 245VAL HG21 7177 2.574 6.728 6.529 0.9722 -2.7124 2.3744 245VAL HG22 7178 2.624 6.580 6.448 -1.7321 -0.0814 -1.4460 245VAL HG23 7179 2.618 6.712 6.345 1.5095 0.0181 0.4756 245VAL C 7180 3.004 6.730 6.322 -0.2935 -0.5743 -0.5924 245VAL O 7181 3.007 6.801 6.221 -0.2918 0.0404 -0.0137 246GLY N 7182 3.114 6.715 6.403 -0.1696 -0.2930 0.0083 246GLY HN 7183 3.112 6.649 6.478 0.2499 -1.6668 -1.1345 246GLY CA 7184 3.252 6.764 6.374 0.5715 0.2618 -0.0794 246GLY HA1 7185 3.311 6.729 6.458 -0.5134 -1.5396 -0.0043 246GLY HA2 7186 3.253 6.871 6.366 2.0400 0.2141 -0.7418 246GLY C 7187 3.319 6.718 6.238 0.7764 -0.0853 -0.0494 246GLY O 7188 3.364 6.803 6.162 -0.1765 0.5423 0.0190 247PRO N 7189 3.330 6.587 6.209 0.9361 -0.0798 0.2186 247PRO CD 7190 3.325 6.476 6.304 -0.2757 -0.1102 -0.6279 247PRO HD1 7191 3.223 6.433 6.292 -1.0900 1.9923 -1.7626 247PRO HD2 7192 3.343 6.503 6.410 -2.7690 2.0178 -0.6442 247PRO CA 7193 3.385 6.544 6.082 0.4991 -0.1534 0.0666 247PRO HA 7194 3.476 6.599 6.064 0.8782 -0.0856 1.9559 247PRO CB 7195 3.408 6.394 6.099 0.2958 0.2445 0.0949 247PRO HB1 7196 3.495 6.344 6.051 -0.7808 -3.5375 1.7408 247PRO HB2 7197 3.319 6.330 6.083 0.5721 0.1463 -1.1768 247PRO CG 7198 3.428 6.385 6.253 -0.6816 -0.3409 0.8422 247PRO HG1 7199 3.429 6.277 6.281 1.7862 -0.7521 -0.5360 247PRO HG2 7200 3.521 6.440 6.276 -2.3572 2.3280 1.6593 247PRO C 7201 3.295 6.568 5.960 -0.0802 -0.1756 -0.7156 247PRO O 7202 3.362 6.596 5.861 -0.1202 -0.2877 0.0249 248PHE N 7203 3.165 6.562 5.968 0.0018 -0.0756 -0.5642 248PHE HN 7204 3.114 6.545 6.052 -1.8967 0.4993 -1.5401 248PHE CA 7205 3.084 6.607 5.856 0.0324 0.4055 0.0486 248PHE HA 7206 3.134 6.551 5.779 1.0134 0.1998 0.8170 248PHE CB 7207 2.938 6.568 5.874 -0.6437 -0.5859 0.2254 248PHE HB1 7208 2.859 6.630 5.827 -0.3447 -0.4390 -0.0853 248PHE HB2 7209 2.926 6.572 5.985 -2.6229 -1.1541 0.0696 248PHE CG 7210 2.926 6.424 5.829 -0.1941 -0.8616 0.0078 248PHE CD1 7211 2.980 6.314 5.896 -0.2514 0.4558 0.0010 248PHE HD1 7212 3.041 6.332 5.982 0.0644 0.5299 -0.2367 248PHE CE1 7213 2.943 6.182 5.857 0.7758 -0.8382 -0.4420 248PHE HE1 7214 2.988 6.092 5.897 1.7506 -1.5538 -2.9511 248PHE CZ 7215 2.864 6.166 5.741 -0.1637 -0.1909 -0.2465 248PHE HZ 7216 2.835 6.066 5.713 -0.3797 -0.3854 0.6336 248PHE CD2 7217 2.834 6.408 5.726 -0.1548 0.9349 0.6264 248PHE HD2 7218 2.802 6.495 5.670 1.1841 2.4165 2.0514 248PHE CE2 7219 2.812 6.276 5.676 0.3509 0.1036 0.1433 248PHE HE2 7220 2.756 6.253 5.587 0.3758 -0.5190 0.2844 248PHE C 7221 3.096 6.747 5.810 -0.3608 -0.0732 0.0172 248PHE O 7222 3.101 6.783 5.696 -0.3809 0.5678 0.0939 249VAL N 7223 3.094 6.830 5.910 0.4620 -0.1847 0.3305 249VAL HN 7224 3.070 6.802 6.003 -0.2395 1.8620 0.8157 249VAL CA 7225 3.106 6.975 5.881 0.0480 0.1366 -0.1743 249VAL HA 7226 3.053 6.999 5.790 1.6423 -0.2604 -1.2456 249VAL CB 7227 3.045 7.058 5.994 -0.6054 0.6048 -0.2679 249VAL HB 7228 3.091 7.020 6.088 -1.3699 2.6682 0.9963 249VAL CG1 7229 3.062 7.210 5.993 0.6360 -0.2545 -0.8213 249VAL HG11 7230 3.170 7.233 5.983 0.4453 1.1764 -0.0478 249VAL HG12 7231 3.023 7.245 6.092 -0.1137 -2.4668 -0.2910 249VAL HG13 7232 3.009 7.269 5.916 3.5771 2.4725 -0.9716 249VAL CG2 7233 2.891 7.030 5.991 -0.2252 0.3201 0.2398 249VAL HG21 7234 2.862 6.927 6.021 -0.2036 0.0637 -0.5842 249VAL HG22 7235 2.854 7.041 5.887 -0.9063 -1.3950 0.2650 249VAL HG23 7236 2.842 7.097 6.064 2.3787 0.4592 2.0110 249VAL C 7237 3.251 7.014 5.846 -0.1357 -0.1250 0.7101 249VAL O 7238 3.266 7.112 5.772 -1.0739 -1.2988 0.2037 250GLY N 7239 3.355 6.943 5.882 -0.3259 -0.2517 -0.1566 250GLY HN 7240 3.329 6.869 5.944 -1.4624 1.1995 1.1745 250GLY CA 7241 3.494 6.970 5.850 -0.1335 0.3379 0.0137 250GLY HA1 7242 3.557 6.915 5.919 1.1936 0.9990 -0.6507 250GLY HA2 7243 3.516 7.075 5.841 0.8743 0.1580 0.2816 250GLY C 7244 3.524 6.921 5.712 0.6425 0.6584 0.6644 250GLY O 7245 3.607 6.979 5.651 -0.4088 -0.4425 0.0288 251ALA N 7246 3.466 6.810 5.659 -0.3471 0.7233 -0.2523 251ALA HN 7247 3.396 6.757 5.705 -0.2571 1.2388 0.5063 251ALA CA 7248 3.485 6.777 5.523 0.0767 -0.2695 -0.2816 251ALA HA 7249 3.591 6.774 5.503 -0.1949 -0.4127 -1.7836 251ALA CB 7250 3.429 6.632 5.514 0.7414 -0.5445 -0.4996 251ALA HB1 7251 3.320 6.623 5.532 0.4576 1.3596 -1.0641 251ALA HB2 7252 3.477 6.569 5.592 -0.0855 -0.7599 -0.1538 251ALA HB3 7253 3.459 6.582 5.420 1.5303 1.8736 -1.6149 251ALA C 7254 3.408 6.867 5.423 0.3629 0.3858 0.0380 251ALA O 7255 3.464 6.890 5.314 0.0495 0.6696 0.1107 252LEU N 7256 3.293 6.927 5.467 -0.0815 0.2064 -0.3755 252LEU HN 7257 3.271 6.896 5.559 4.5523 0.6347 1.1531 252LEU CA 7258 3.222 7.038 5.405 -0.8159 -1.0826 0.6380 252LEU HA 7259 3.206 7.019 5.300 -3.4507 2.1897 0.2434 252LEU CB 7260 3.088 7.063 5.472 -0.2098 0.2339 0.0648 252LEU HB1 7261 3.100 7.057 5.582 -2.1298 -1.8456 0.2303 252LEU HB2 7262 3.035 6.972 5.436 2.4136 -1.5176 0.3407 252LEU CG 7263 3.002 7.188 5.440 0.4484 -0.8160 -0.1679 252LEU HG 7264 3.066 7.278 5.447 -0.0831 -0.3837 -0.6955 252LEU CD1 7265 2.962 7.175 5.294 -0.3211 -0.2757 -0.7019 252LEU HD11 7266 2.891 7.089 5.294 1.1474 -1.5498 -0.2026 252LEU HD12 7267 3.045 7.154 5.223 0.0035 -0.2392 -0.3388 252LEU HD13 7268 2.914 7.272 5.272 0.1330 0.3947 1.0657 252LEU CD2 7269 2.879 7.205 5.523 -0.4477 0.1854 0.3047 252LEU HD21 7270 2.822 7.300 5.521 -0.1931 0.3274 -0.4238 252LEU HD22 7271 2.901 7.189 5.631 -0.8653 1.3899 0.5857 252LEU HD23 7272 2.808 7.127 5.487 0.9319 0.1810 -2.7184 252LEU C 7273 3.304 7.167 5.402 0.4949 0.2170 -0.5112 252LEU O 7274 3.306 7.228 5.295 0.1518 0.0146 0.0351 253ALA N 7275 3.372 7.205 5.510 0.4521 0.2640 0.4839 253ALA HN 7276 3.356 7.175 5.603 -0.3282 -0.1326 0.2317 253ALA CA 7277 3.456 7.317 5.508 0.6960 0.2478 -0.1985 253ALA HA 7278 3.408 7.405 5.467 1.1955 -0.1082 -1.6188 253ALA CB 7279 3.499 7.327 5.652 -0.6368 -0.2729 -0.9200 253ALA HB1 7280 3.409 7.341 5.714 1.8365 -0.3475 3.0585 253ALA HB2 7281 3.551 7.423 5.673 1.2514 -1.4541 0.1784 253ALA HB3 7282 3.561 7.243 5.690 -2.1024 -0.4194 1.3327 253ALA C 7283 3.578 7.308 5.420 -0.4441 -0.2502 -0.6722 253ALA O 7284 3.620 7.398 5.347 -0.2457 0.2307 0.9191 254ALA N 7285 3.636 7.191 5.425 0.1040 -0.6521 0.2006 254ALA HN 7286 3.606 7.120 5.489 -0.3220 0.8023 1.6823 254ALA CA 7287 3.755 7.160 5.343 -0.8640 -0.2637 0.1017 254ALA HA 7288 3.837 7.228 5.362 -0.9842 -0.0866 -0.0114 254ALA CB 7289 3.810 7.022 5.378 -0.9198 -0.6575 -0.5731 254ALA HB1 7290 3.898 6.980 5.325 -0.4519 -1.3023 0.6625 254ALA HB2 7291 3.732 6.947 5.352 -0.9907 -0.5196 -0.7639 254ALA HB3 7292 3.824 7.007 5.487 -1.7035 0.7229 -0.2610 254ALA C 7293 3.726 7.164 5.197 0.2066 0.1263 0.0778 254ALA O 7294 3.798 7.241 5.131 0.3285 0.7919 0.2582 255ALA N 7295 3.612 7.101 5.147 -0.5529 0.0064 0.1530 255ALA HN 7296 3.543 7.066 5.210 -0.9003 -0.7803 -0.6363 255ALA CA 7297 3.571 7.100 5.003 0.2613 -0.0979 0.4264 255ALA HA 7298 3.634 7.048 4.932 -1.9685 0.1391 -1.8691 255ALA CB 7299 3.436 7.017 5.008 0.6027 0.2738 0.0718 255ALA HB1 7300 3.374 7.056 5.091 -0.0991 0.9761 -0.7636 255ALA HB2 7301 3.470 6.912 5.023 -1.2868 -0.4612 -0.5545 255ALA HB3 7302 3.371 7.022 4.919 2.3786 1.1034 -1.2442 255ALA C 7303 3.548 7.240 4.952 0.1991 0.5437 -0.3981 255ALA O 7304 3.588 7.276 4.840 0.2626 0.7401 0.1228 256ALA N 7305 3.479 7.320 5.037 -0.5187 -0.4003 -0.7223 256ALA HN 7306 3.443 7.290 5.125 1.2935 0.4261 0.3475 256ALA CA 7307 3.444 7.457 4.998 0.3672 -0.2486 -0.0126 256ALA HA 7308 3.386 7.449 4.908 -0.1546 -1.2205 0.3929 256ALA CB 7309 3.348 7.522 5.099 -0.2169 0.4960 0.9989 256ALA HB1 7310 3.250 7.470 5.099 0.3167 -0.5317 1.3591 256ALA HB2 7311 3.331 7.628 5.068 -1.9288 -0.1447 -0.4498 256ALA HB3 7312 3.386 7.525 5.203 -1.2144 0.5495 1.3792 256ALA C 7313 3.561 7.548 4.982 -0.3671 -0.2904 -0.1681 256ALA O 7314 3.571 7.621 4.886 -0.4639 0.1142 0.1389 257TYR N 7315 3.658 7.532 5.077 -0.1649 0.6462 0.6066 257TYR HN 7316 3.633 7.479 5.158 -3.4482 1.2203 0.0936 257TYR CA 7317 3.787 7.585 5.064 0.9853 -0.3219 -0.1888 257TYR HA 7318 3.762 7.690 5.060 -0.7723 -0.6265 1.4962 257TYR CB 7319 3.868 7.558 5.190 -0.0785 -0.3103 0.6049 257TYR HB1 7320 3.871 7.449 5.210 3.2151 -0.3083 0.7626 257TYR HB2 7321 3.826 7.602 5.283 -0.5576 -1.8067 1.1303 257TYR CG 7322 4.013 7.600 5.173 0.5378 -0.4065 0.3327 257TYR CD1 7323 4.052 7.741 5.183 0.3762 0.2244 -0.0835 257TYR HD1 7324 3.972 7.811 5.201 -0.0678 -0.3682 0.2645 257TYR CE1 7325 4.185 7.766 5.164 0.4901 -0.7246 0.7499 257TYR HE1 7326 4.228 7.865 5.173 -1.3516 0.1208 0.6499 257TYR CZ 7327 4.282 7.668 5.151 0.0059 -0.4533 0.4638 257TYR OH 7328 4.424 7.702 5.140 -1.0067 0.2545 -0.5509 257TYR HH 7329 4.473 7.620 5.150 -0.5666 0.0767 -3.2253 257TYR CD2 7330 4.111 7.501 5.159 0.1796 -0.0142 -0.3481 257TYR HD2 7331 4.084 7.398 5.171 -0.1891 -0.0537 -1.3992 257TYR CE2 7332 4.244 7.535 5.158 -0.7767 -0.8136 0.3657 257TYR HE2 7333 4.315 7.454 5.151 1.4184 1.0382 0.0997 257TYR C 7334 3.869 7.546 4.939 0.3570 0.0663 -0.8027 257TYR O 7335 3.914 7.631 4.867 -0.2436 -0.5388 -0.2228 258HSD N 7336 3.879 7.413 4.911 -0.5198 0.3103 -0.1905 258HSD HN 7337 3.824 7.350 4.964 -1.2268 -0.0274 -1.2936 258HSD CA 7338 3.960 7.357 4.808 -0.1539 -0.0116 -0.2640 258HSD HA 7339 4.061 7.391 4.822 -0.0944 -0.6586 0.9834 258HSD CB 7340 3.950 7.199 4.820 0.6884 -0.7236 0.8238 258HSD HB1 7341 3.853 7.165 4.779 -0.6069 0.3221 2.8705 258HSD HB2 7342 3.967 7.171 4.926 1.2738 0.6562 1.1127 258HSD ND1 7343 4.055 7.104 4.612 0.1188 -0.1828 0.0062 258HSD HD1 7344 3.976 7.105 4.550 -0.1398 -1.9600 0.2429 258HSD CG 7345 4.061 7.149 4.738 -0.6839 0.7888 -0.3204 258HSD CE1 7346 4.178 7.061 4.571 0.3232 -0.6559 -0.9820 258HSD HE1 7347 4.202 7.030 4.470 1.0695 0.4977 -1.1772 258HSD NE2 7348 4.265 7.079 4.671 0.1578 0.1090 0.3542 258HSD CD2 7349 4.193 7.130 4.775 1.3508 0.1712 0.0026 258HSD HD2 7350 4.251 7.150 4.864 -0.5351 0.9757 1.0947 258HSD C 7351 3.909 7.398 4.664 0.1201 -0.0436 -1.2958 258HSD O 7352 3.987 7.428 4.575 0.6826 -0.6310 0.1578 259GLN N 7353 3.779 7.408 4.648 0.3101 -0.4693 -0.4472 259GLN HN 7354 3.716 7.389 4.723 1.9613 0.2918 1.2364 259GLN CA 7355 3.710 7.457 4.527 -0.2445 0.1785 -0.0978 259GLN HA 7356 3.767 7.428 4.440 -1.2906 3.2461 -1.9569 259GLN CB 7357 3.571 7.384 4.516 0.4097 -0.6333 0.1695 259GLN HB1 7358 3.514 7.421 4.604 -0.9974 0.7133 -1.2417 259GLN HB2 7359 3.590 7.275 4.530 2.5933 -0.3094 0.1496 259GLN CG 7360 3.490 7.426 4.392 -0.9161 0.2707 -0.2863 259GLN HG1 7361 3.496 7.533 4.365 4.0655 0.4568 0.7150 259GLN HG2 7362 3.383 7.405 4.414 -0.7954 -1.1369 -0.9266 259GLN CD 7363 3.539 7.345 4.269 0.2636 0.2902 0.2254 259GLN OE1 7364 3.643 7.364 4.217 -0.5654 -0.1209 0.1967 259GLN NE2 7365 3.452 7.253 4.226 -0.4138 -0.2961 -0.6635 259GLN HE21 7366 3.495 7.185 4.167 -0.6994 -0.7059 -0.4044 259GLN HE22 7367 3.369 7.235 4.278 -1.2074 1.7170 -1.1233 259GLN C 7368 3.692 7.604 4.517 -0.1466 -0.2109 0.6276 259GLN O 7369 3.754 7.671 4.434 1.0123 0.1158 0.4295 260TYR N 7370 3.623 7.675 4.612 -0.5560 0.1252 -0.6032 260TYR HN 7371 3.596 7.626 4.694 0.4463 0.2485 -0.1823 260TYR CA 7372 3.573 7.806 4.575 1.0053 -0.7834 0.2829 260TYR HA 7373 3.561 7.806 4.468 -1.5236 0.0315 0.5040 260TYR CB 7374 3.431 7.826 4.636 0.1862 0.1073 0.0224 260TYR HB1 7375 3.397 7.930 4.616 -0.6904 -0.3140 -0.7611 260TYR HB2 7376 3.439 7.793 4.742 -2.8322 -2.8347 -0.4854 260TYR CG 7377 3.338 7.730 4.576 0.0620 0.4156 -1.1574 260TYR CD1 7378 3.312 7.746 4.440 -0.1297 0.3997 -0.4548 260TYR HD1 7379 3.358 7.832 4.393 -1.4782 0.7520 -1.1570 260TYR CE1 7380 3.216 7.661 4.385 0.2881 0.1699 0.3275 260TYR HE1 7381 3.186 7.672 4.282 -0.2043 0.1804 0.4717 260TYR CZ 7382 3.172 7.553 4.459 -0.4990 -0.0939 0.6026 260TYR OH 7383 3.088 7.457 4.399 -0.3800 -0.2550 -0.6148 260TYR HH 7384 3.059 7.485 4.312 -0.4724 0.7764 -0.2649 260TYR CD2 7385 3.279 7.627 4.657 0.1350 0.7997 -0.0934 260TYR HD2 7386 3.317 7.612 4.757 0.4402 1.9496 -0.0221 260TYR CE2 7387 3.195 7.539 4.590 0.1709 0.5799 -0.0507 260TYR HE2 7388 3.157 7.451 4.640 1.2974 0.5935 0.8789 260TYR C 7389 3.660 7.921 4.618 -0.0927 -0.0584 -0.1667 260TYR O 7390 3.637 8.041 4.582 -0.1894 1.0620 -0.4056 261ILE N 7391 3.766 7.887 4.695 -0.5026 0.4414 -0.6961 261ILE HN 7392 3.783 7.792 4.722 -0.1572 0.8762 0.6976 261ILE CA 7393 3.856 7.980 4.762 -0.2053 -0.1874 0.3218 261ILE HA 7394 3.821 8.077 4.730 0.2845 -0.0201 0.2844 261ILE CB 7395 3.852 7.974 4.925 0.2224 0.0688 0.3242 261ILE HB 7396 3.875 7.870 4.955 2.7552 -0.8890 -4.0357 261ILE CG2 7397 3.957 8.066 4.993 -0.1468 0.0498 0.4104 261ILE HG21 7398 4.057 8.051 4.946 -0.4299 -0.3703 -0.0589 261ILE HG22 7399 3.964 8.042 5.101 -1.2503 0.1321 0.5072 261ILE HG23 7400 3.937 8.175 4.979 -0.6052 -0.2534 -1.6294 261ILE CG1 7401 3.713 8.010 4.980 0.6621 0.3714 0.1125 261ILE HG11 7402 3.718 7.995 5.089 0.4218 -2.0163 -0.1532 261ILE HG12 7403 3.643 7.938 4.932 -0.0902 0.8979 0.4068 261ILE CD 7404 3.670 8.150 4.931 -0.3902 -0.7487 -0.1327 261ILE HD1 7405 3.708 8.195 4.837 -1.4473 0.7498 0.1100 261ILE HD2 7406 3.712 8.226 5.001 0.0800 0.2619 -1.4753 261ILE HD3 7407 3.560 8.163 4.940 -0.4882 -1.5183 -0.1528 261ILE C 7408 3.996 7.970 4.700 0.3189 0.2128 -0.8015 261ILE O 7409 4.033 8.060 4.621 -0.3091 -0.2487 -0.1427 262LEU N 7410 4.071 7.858 4.724 0.3335 -0.0260 0.1890 262LEU HN 7411 4.028 7.790 4.783 1.3398 0.6141 1.7342 262LEU CA 7412 4.203 7.816 4.687 -0.1857 0.1538 0.3745 262LEU HA 7413 4.276 7.888 4.722 -1.5041 0.8893 1.7420 262LEU CB 7414 4.233 7.687 4.764 0.1106 0.4826 -0.7362 262LEU HB1 7415 4.152 7.611 4.773 0.7402 -0.0972 0.2331 262LEU HB2 7416 4.251 7.714 4.870 -1.4239 -0.9279 -0.0710 262LEU CG 7417 4.356 7.607 4.716 -0.2795 -0.4754 -0.4096 262LEU HG 7418 4.348 7.583 4.608 1.5052 2.1311 -1.2223 262LEU CD1 7419 4.479 7.695 4.723 0.3485 0.2427 -0.1337 262LEU HD11 7420 4.567 7.629 4.704 -0.4939 -1.5193 1.7566 262LEU HD12 7421 4.490 7.738 4.825 3.1154 -1.2949 0.3182 262LEU HD13 7422 4.470 7.778 4.650 -2.2530 -1.4631 -1.8889 262LEU CD2 7423 4.361 7.471 4.791 0.5487 -0.2794 0.1545 262LEU HD21 7424 4.439 7.407 4.744 1.1625 0.0209 0.7322 262LEU HD22 7425 4.261 7.423 4.792 -0.4217 1.6222 2.1210 262LEU HD23 7426 4.396 7.485 4.896 2.0781 -1.0572 -0.2151 262LEU C 7427 4.207 7.801 4.535 -0.0392 -0.0117 0.2657 262LEU O 7428 4.303 7.849 4.479 -0.0322 -0.1671 -0.3234 263ARG N 7429 4.098 7.747 4.475 -0.0499 0.4532 -0.5535 263ARG HN 7430 4.020 7.733 4.534 -0.0139 -0.4275 -0.6908 263ARG CA 7431 4.096 7.699 4.337 0.2822 0.4640 -0.2354 263ARG HA 7432 4.005 7.642 4.332 -0.7296 1.7118 2.4686 263ARG CB 7433 4.095 7.803 4.230 -0.6484 -0.2645 -0.6062 263ARG HB1 7434 4.120 7.766 4.129 -0.1828 1.0247 -0.9864 263ARG HB2 7435 4.165 7.883 4.263 -0.3391 -0.6296 -0.3666 263ARG CG 7436 3.960 7.878 4.212 -0.1132 -0.1948 -0.5837 263ARG HG1 7437 3.981 7.964 4.144 -0.3648 -0.2829 -0.7703 263ARG HG2 7438 3.939 7.931 4.308 -1.3036 0.5626 -1.2394 263ARG CD 7439 3.844 7.796 4.157 -0.1627 0.4749 -0.2536 263ARG HD1 7440 3.827 7.702 4.214 0.3575 -0.6827 -1.9558 263ARG HD2 7441 3.862 7.765 4.052 -3.1651 0.4561 -0.8454 263ARG NE 7442 3.719 7.878 4.159 -0.8650 -0.4775 0.1918 263ARG HE 7443 3.727 7.954 4.224 0.5452 1.0531 -1.6830 263ARG CZ 7444 3.605 7.818 4.136 0.3993 -1.1898 -0.7568 263ARG NH1 7445 3.592 7.708 4.062 1.1656 -0.1087 0.3494 263ARG HH11 7446 3.664 7.647 4.030 0.8591 -0.2782 -0.0255 263ARG HH12 7447 3.497 7.680 4.045 0.8023 0.4576 1.3826 263ARG NH2 7448 3.490 7.886 4.155 0.0904 -0.3192 0.1010 263ARG HH21 7449 3.492 7.968 4.212 -0.6316 -0.0569 -0.2426 263ARG HH22 7450 3.398 7.862 4.124 0.7276 0.4256 -2.6628 263ARG C 7451 4.200 7.589 4.304 0.0046 0.4583 0.1029 263ARG O 7452 4.303 7.612 4.245 0.1164 0.2332 -0.4503 264ALA N 7453 4.180 7.459 4.348 0.0547 0.3736 -0.5660 264ALA HN 7454 4.103 7.437 4.406 0.6850 -1.1504 -0.2628 264ALA CA 7455 4.270 7.346 4.325 0.1029 0.4240 0.2280 264ALA HA 7456 4.347 7.364 4.250 -0.3566 -2.7132 -1.1787 264ALA CB 7457 4.339 7.323 4.455 -0.2006 -0.3181 0.3882 264ALA HB1 7458 4.405 7.234 4.452 1.6139 0.9126 1.4264 264ALA HB2 7459 4.276 7.319 4.546 -0.0544 0.8761 0.5666 264ALA HB3 7460 4.417 7.397 4.484 -0.0703 -1.1317 2.2696 264ALA C 7461 4.191 7.223 4.276 -0.0335 0.2824 -0.4091 264ALA O 7462 4.070 7.220 4.280 -0.1654 -0.2443 0.0079 265GLY N 7463 4.264 7.123 4.214 -0.0061 -0.1191 0.0601 265GLY HN 7464 4.363 7.116 4.208 -0.1503 -1.2689 -1.7966 265GLY CA 7465 4.193 7.003 4.156 0.0401 -0.1124 -0.3779 265GLY HA1 7466 4.099 7.043 4.120 0.0908 1.7154 1.3350 265GLY HA2 7467 4.197 6.924 4.229 0.2099 1.0898 0.9461 265GLY C 7468 4.266 6.964 4.030 -0.5504 0.3410 0.2318 265GLY O 7469 4.244 6.849 3.986 0.4951 0.1683 0.0138 266ALA N 7470 4.346 7.052 3.974 0.0419 -0.6297 -0.2599 266ALA HN 7471 4.351 7.142 4.017 1.1109 -1.4937 1.5893 266ALA CA 7472 4.395 7.037 3.845 -0.9023 0.0707 -0.0288 266ALA HA 7473 4.362 6.942 3.805 -0.6580 -0.6947 1.5218 266ALA CB 7474 4.345 7.152 3.758 0.0473 0.0900 -0.2407 266ALA HB1 7475 4.348 7.132 3.649 0.7044 -0.1046 -0.1908 266ALA HB2 7476 4.410 7.240 3.779 1.0901 -0.6666 -0.2311 266ALA HB3 7477 4.243 7.190 3.782 0.6659 0.9935 1.0385 266ALA C 7478 4.548 7.035 3.845 -0.5435 0.9583 0.5896 266ALA O 7479 4.610 7.031 3.733 -0.0777 0.5855 0.3633 267ILE N 7480 4.623 7.028 3.952 -0.5154 0.9475 -0.0214 267ILE HN 7481 4.577 7.008 4.039 0.8790 0.7938 0.7147 267ILE CA 7482 4.769 7.052 3.960 -0.2000 0.2214 -0.4081 267ILE HA 7483 4.808 7.044 3.860 -2.0999 0.5805 -1.2200 267ILE CB 7484 4.811 7.177 4.033 -0.0463 0.4260 -0.2464 267ILE HB 7485 4.783 7.170 4.141 1.0716 -2.0842 -0.0512 267ILE CG2 7486 4.965 7.200 4.027 0.4270 0.2758 -0.2370 267ILE HG21 7487 4.992 7.206 3.919 0.1796 -0.0385 -0.3192 267ILE HG22 7488 5.014 7.115 4.078 -0.5107 0.9066 1.8099 267ILE HG23 7489 5.000 7.297 4.069 -1.4091 1.0656 -0.4351 267ILE CG1 7490 4.730 7.305 3.976 -0.1276 0.6847 0.0923 267ILE HG11 7491 4.763 7.395 4.031 -0.1073 1.7354 -1.5716 267ILE HG12 7492 4.621 7.287 3.989 -0.0121 -1.0793 -1.0403 267ILE CD 7493 4.764 7.330 3.829 0.5450 0.1301 0.1836 267ILE HD1 7494 4.738 7.246 3.761 0.2336 1.6670 -1.6967 267ILE HD2 7495 4.874 7.341 3.817 0.6777 -0.5218 0.7666 267ILE HD3 7496 4.724 7.422 3.782 -3.0238 -0.7660 1.1617 267ILE C 7497 4.813 6.929 4.039 -0.0903 -0.8439 0.2096 267ILE O 7498 4.755 6.921 4.146 0.4482 -0.2977 0.1546 268LYS N 7499 4.904 6.845 3.981 0.0363 0.0196 -0.1841 268LYS HN 7500 4.950 6.859 3.894 1.0606 -0.2560 0.2965 268LYS CA 7501 4.944 6.721 4.045 -0.0018 -0.2374 -0.4103 268LYS HA 7502 4.855 6.683 4.093 0.6946 -1.6858 -0.2107 268LYS CB 7503 4.992 6.611 3.942 0.3675 -0.1809 -0.6704 268LYS HB1 7504 5.070 6.663 3.882 0.6801 1.3244 0.9748 268LYS HB2 7505 4.907 6.575 3.881 1.1559 -1.1301 -1.2458 268LYS CG 7506 5.074 6.488 4.008 1.0754 0.1337 0.1658 268LYS HG1 7507 5.143 6.525 4.087 -0.0667 0.5923 0.9822 268LYS HG2 7508 5.142 6.448 3.930 0.1452 0.3432 -0.7885 268LYS CD 7509 4.991 6.369 4.044 -0.0323 -0.3499 0.1515 268LYS HD1 7510 4.939 6.341 3.950 1.7572 -1.3957 -0.5602 268LYS HD2 7511 4.921 6.412 4.119 0.5362 0.7112 0.0950 268LYS CE 7512 5.065 6.250 4.104 0.7205 0.0676 0.4871 268LYS HE1 7513 5.123 6.300 4.185 1.8331 0.0333 -0.2635 268LYS HE2 7514 5.125 6.196 4.027 -2.1987 -0.2763 -1.7137 268LYS NZ 7515 4.972 6.149 4.162 -0.1288 -0.0651 0.2482 268LYS HZ1 7516 5.020 6.064 4.198 -0.3842 -1.9539 -3.3861 268LYS HZ2 7517 4.902 6.103 4.100 -0.2101 -0.5099 0.6658 268LYS HZ3 7518 4.924 6.203 4.237 0.8027 1.7265 -0.3889 268LYS C 7519 5.032 6.736 4.165 0.0283 0.7155 0.5388 268LYS O 7520 5.135 6.803 4.157 0.6491 -0.7484 0.7146 269ALA N 7521 4.999 6.659 4.269 -0.2390 -0.3142 -0.1211 269ALA HN 7522 4.908 6.619 4.274 -1.0615 1.5491 1.0997 269ALA CA 7523 5.082 6.673 4.391 0.5756 -0.0541 -0.7132 269ALA HA 7524 5.133 6.768 4.397 -0.1311 0.2522 0.8291 269ALA CB 7525 4.985 6.670 4.520 0.0444 -0.5119 0.0780 269ALA HB1 7526 4.939 6.570 4.535 0.9824 -1.0547 -0.5336 269ALA HB2 7527 4.909 6.750 4.509 1.5799 0.8748 -0.9292 269ALA HB3 7528 5.044 6.687 4.613 2.8070 0.0593 -1.6711 269ALA C 7529 5.185 6.562 4.394 0.2537 -0.1422 -0.0352 269ALA O 7530 5.148 6.446 4.408 0.1441 -0.1170 -0.0333 270LEU N 7531 5.310 6.602 4.385 -0.3048 0.4349 -0.3018 270LEU HN 7532 5.339 6.697 4.375 2.9198 -0.0329 2.8231 270LEU CA 7533 5.414 6.507 4.356 -0.7417 0.1215 -0.2070 270LEU HA 7534 5.380 6.414 4.312 -0.7441 -0.6173 1.2675 270LEU CB 7535 5.505 6.575 4.252 0.6445 0.0890 0.6546 270LEU HB1 7536 5.595 6.512 4.237 -0.1571 -0.9705 0.1594 270LEU HB2 7537 5.537 6.671 4.298 -0.4538 -0.4713 2.6936 270LEU CG 7538 5.433 6.598 4.108 -0.3732 0.6033 -0.2789 270LEU HG 7539 5.333 6.630 4.145 0.3913 1.2073 1.3406 270LEU CD1 7540 5.504 6.706 4.020 0.4099 -0.2500 -0.4133 270LEU HD11 7541 5.496 6.807 4.066 0.2485 -0.9218 1.1055 270LEU HD12 7542 5.466 6.711 3.916 -1.0954 0.3782 0.1299 270LEU HD13 7543 5.611 6.681 4.007 -0.1408 -2.4871 -1.0540 270LEU CD2 7544 5.420 6.470 4.025 0.2683 0.2899 -0.2177 270LEU HD21 7545 5.361 6.388 4.072 2.9681 -1.3204 0.5826 270LEU HD22 7546 5.520 6.421 4.025 -0.3037 -0.9478 1.1506 270LEU HD23 7547 5.382 6.488 3.922 -1.1689 0.6511 0.3436 270LEU C 7548 5.491 6.462 4.490 0.2045 -0.3404 -0.1603 270LEU O 7549 5.498 6.530 4.590 0.2961 -0.3128 0.0504 271GLY N 7550 5.542 6.338 4.490 -0.0977 0.0706 -0.7546 271GLY HN 7551 5.516 6.277 4.416 0.6022 0.0569 -0.9899 271GLY CA 7552 5.616 6.281 4.601 -1.0470 0.0713 0.1211 271GLY HA1 7553 5.608 6.174 4.599 0.1495 -0.0171 -0.6048 271GLY HA2 7554 5.581 6.329 4.692 2.7256 -1.7770 2.8108 271GLY C 7555 5.765 6.315 4.590 0.2859 0.2496 -0.0060 271GLY O 7556 5.799 6.414 4.526 0.3069 0.0212 0.0285 272SER N 7557 5.860 6.240 4.659 0.1986 -0.0607 0.1075 272SER HN 7558 5.854 6.152 4.705 1.6683 0.5617 1.5937 272SER CA 7559 5.999 6.290 4.661 -0.5493 0.9303 -0.4707 272SER HA 7560 6.001 6.395 4.636 0.3161 1.2380 0.7769 272SER CB 7561 6.055 6.293 4.809 -0.1016 0.1838 -0.5860 272SER HB1 7562 6.155 6.341 4.812 -0.7878 1.6423 -0.6289 272SER HB2 7563 6.062 6.191 4.852 2.1915 1.1883 1.6801 272SER OG 7564 5.975 6.372 4.897 -0.1745 0.5535 0.4585 272SER HG1 7565 5.890 6.328 4.900 0.6342 -1.1985 -1.0229 272SER C 7566 6.086 6.205 4.575 0.8661 0.5153 0.4254 272SER OT1 7567 6.183 6.257 4.520 -0.1715 -0.2602 -0.1703 272SER OT2 7568 6.055 6.085 4.557 -0.1664 -0.1079 0.0575 22ALA N 7569 5.199 2.253 4.118 -0.4116 -0.5213 0.3727 22ALA HT1 7570 5.217 2.266 4.220 -1.7086 0.8165 0.4645 22ALA HT2 7571 5.215 2.157 4.083 1.5111 -0.3354 0.6015 22ALA HT3 7572 5.101 2.279 4.097 -1.1519 -3.4317 -0.1240 22ALA CA 7573 5.311 2.328 4.057 0.3578 0.2480 -0.4551 22ALA HA 7574 5.259 2.374 3.975 0.0718 -1.0215 -0.9890 22ALA CB 7575 5.363 2.436 4.158 -0.5951 -0.1453 0.6996 22ALA HB1 7576 5.390 2.391 4.256 0.6906 0.7386 0.7820 22ALA HB2 7577 5.279 2.506 4.174 0.1843 0.9518 0.1579 22ALA HB3 7578 5.449 2.494 4.118 0.3355 -0.1050 2.6543 22ALA C 7579 5.419 2.227 4.012 0.1382 0.1546 0.5224 22ALA O 7580 5.433 2.124 4.085 -0.1789 -0.4246 -0.0007 23PRO N 7581 5.498 2.240 3.902 0.1818 -0.1290 0.1363 23PRO CD 7582 5.484 2.346 3.800 0.5678 0.1412 0.1922 23PRO HD1 7583 5.497 2.449 3.841 -0.1709 1.1124 -1.8900 23PRO HD2 7584 5.385 2.342 3.750 0.1330 0.0530 1.0348 23PRO CA 7585 5.629 2.191 3.885 -0.3939 0.9337 -0.2180 23PRO HA 7586 5.611 2.084 3.878 1.9997 0.4813 -0.4006 23PRO CB 7587 5.697 2.264 3.768 -0.1466 -0.3109 0.1550 23PRO HB1 7588 5.764 2.200 3.707 0.4934 -0.7828 1.3193 23PRO HB2 7589 5.754 2.357 3.789 -1.6886 0.7101 -0.0371 23PRO CG 7590 5.579 2.316 3.688 0.1834 0.0717 0.8741 23PRO HG1 7591 5.603 2.407 3.629 0.7257 -0.1338 0.7684 23PRO HG2 7592 5.537 2.234 3.626 1.0256 0.1301 0.2118 23PRO C 7593 5.721 2.204 4.008 0.2042 -0.2096 0.6372 23PRO O 7594 5.718 2.305 4.074 -0.1669 -0.2310 0.7936 24LEU N 7595 5.809 2.108 4.029 -0.6609 -0.1009 -0.3723 24LEU HN 7596 5.819 2.030 3.967 -0.3595 0.1707 -0.6692 24LEU CA 7597 5.911 2.107 4.127 -0.0413 -0.2641 0.4730 24LEU HA 7598 5.877 2.120 4.229 -1.9952 -1.4853 0.0303 24LEU CB 7599 5.988 1.967 4.125 -0.1992 -0.5794 0.1725 24LEU HB1 7600 6.067 1.977 4.204 -2.0498 2.7025 1.8532 24LEU HB2 7601 6.032 1.957 4.024 0.1685 0.6479 0.1851 24LEU CG 7602 5.896 1.853 4.162 -0.3633 -0.2046 -0.6576 24LEU HG 7603 5.835 1.840 4.070 0.9474 -2.4324 -1.2889 24LEU CD1 7604 5.965 1.719 4.196 0.2990 0.1515 0.5349 24LEU HD11 7605 6.015 1.728 4.295 0.7430 0.1288 0.3170 24LEU HD12 7606 6.026 1.699 4.105 -0.7802 2.0787 -0.6911 24LEU HD13 7607 5.880 1.648 4.204 0.0615 0.2706 -0.6640 24LEU CD2 7608 5.789 1.890 4.273 0.0838 0.6727 -0.2379 24LEU HD21 7609 5.731 1.798 4.300 0.1044 1.0353 1.0993 24LEU HD22 7610 5.716 1.971 4.252 -0.9281 -0.3093 -0.6299 24LEU HD23 7611 5.847 1.918 4.363 3.8147 -1.4930 -1.7433 24LEU C 7612 6.006 2.224 4.115 0.3882 -0.3914 0.2900 24LEU O 7613 6.034 2.288 4.215 0.3777 0.2718 0.5829 25PHE N 7614 6.057 2.244 3.991 0.3790 -0.5216 -0.3374 25PHE HN 7615 6.036 2.200 3.904 1.5997 0.4151 -1.1443 25PHE CA 7616 6.161 2.343 3.973 0.1555 -0.8890 0.2624 25PHE HA 7617 6.144 2.426 4.039 0.8762 -0.3234 -0.2482 25PHE CB 7618 6.302 2.275 3.982 -0.4213 -0.4409 -0.3062 25PHE HB1 7619 6.313 2.231 4.084 -0.3164 -1.1481 -0.6177 25PHE HB2 7620 6.381 2.351 3.968 -0.6020 0.0850 1.2966 25PHE CG 7621 6.329 2.166 3.879 -0.0516 0.1540 -0.1723 25PHE CD1 7622 6.401 2.187 3.756 0.9582 -0.5145 -0.2410 25PHE HD1 7623 6.425 2.286 3.720 -0.0511 -0.8388 -1.9162 25PHE CE1 7624 6.424 2.083 3.671 0.1327 0.7424 0.3714 25PHE HE1 7625 6.478 2.100 3.579 1.5764 -0.2778 0.9850 25PHE CZ 7626 6.384 1.956 3.706 -0.3237 -0.3550 0.8127 25PHE HZ 7627 6.402 1.875 3.636 1.5766 -0.2837 1.1648 25PHE CD2 7628 6.291 2.040 3.919 -0.8731 -0.7442 -0.1443 25PHE HD2 7629 6.260 2.025 4.021 -0.8987 2.0065 0.3277 25PHE CE2 7630 6.325 1.930 3.834 0.2721 -0.6837 -0.0457 25PHE HE2 7631 6.290 1.832 3.864 -3.6943 0.7232 0.5742 25PHE C 7632 6.126 2.387 3.838 1.0655 -0.8666 -1.1084 25PHE O 7633 6.060 2.317 3.759 0.2197 -0.3555 -0.2214 26ASP N 7634 6.172 2.506 3.808 0.5058 -0.3563 -0.2395 26ASP HN 7635 6.240 2.554 3.863 0.0858 0.2701 -0.2611 26ASP CA 7636 6.136 2.569 3.686 0.0505 0.1840 0.2112 26ASP HA 7637 6.102 2.496 3.614 -2.3747 2.0952 -0.7108 26ASP CB 7638 6.023 2.674 3.716 -0.3829 -0.0779 -0.0931 26ASP HB1 7639 6.056 2.735 3.802 -1.8748 1.7893 -0.7780 26ASP HB2 7640 5.943 2.611 3.759 -0.5819 -1.1227 -1.8567 26ASP CG 7641 5.968 2.752 3.598 0.2005 -0.5112 -0.7181 26ASP OD1 7642 5.911 2.870 3.619 0.3551 0.0100 0.0764 26ASP OD2 7643 5.989 2.713 3.485 0.5749 0.5404 -0.0738 26ASP C 7644 6.263 2.630 3.629 0.1289 -1.5556 -0.0189 26ASP O 7645 6.370 2.589 3.674 0.0336 0.6467 -0.2082 27VAL N 7646 6.260 2.726 3.529 -0.5433 0.4777 0.2833 27VAL HN 7647 6.174 2.754 3.487 -0.8879 -1.0767 -0.0975 27VAL CA 7648 6.376 2.793 3.465 0.6420 0.2145 -0.2869 27VAL HA 7649 6.443 2.714 3.435 0.7399 -0.5194 1.6693 27VAL CB 7650 6.336 2.858 3.338 -0.1537 0.4408 -0.0846 27VAL HB 7651 6.425 2.906 3.292 0.8174 -0.4053 0.8584 27VAL CG1 7652 6.315 2.744 3.232 -0.1804 -0.6947 -0.4728 27VAL HG11 7653 6.309 2.791 3.131 2.6008 -0.0911 -0.4318 27VAL HG12 7654 6.227 2.684 3.266 -0.4461 0.2488 0.5735 27VAL HG13 7655 6.402 2.676 3.239 -0.1538 -0.6298 -0.1991 27VAL CG2 7656 6.222 2.971 3.344 0.6004 0.7002 0.1911 27VAL HG21 7657 6.267 3.051 3.407 -0.4586 0.7635 0.9048 27VAL HG22 7658 6.132 2.927 3.392 0.0275 -1.4786 -2.6338 27VAL HG23 7659 6.197 3.005 3.242 -1.9434 1.3858 0.9696 27VAL C 7660 6.464 2.875 3.549 0.3585 -0.0423 0.3472 27VAL O 7661 6.579 2.892 3.509 -0.9956 0.0086 0.0943 28GLY N 7662 6.427 2.920 3.675 0.5670 -0.6064 0.2002 28GLY HN 7663 6.334 2.907 3.710 0.9869 0.3777 1.7949 28GLY CA 7664 6.523 2.989 3.756 0.3594 -0.2407 -0.7632 28GLY HA1 7665 6.467 3.046 3.829 -0.5439 -2.0634 0.0325 28GLY HA2 7666 6.587 3.050 3.694 2.9598 -2.1896 -0.1459 28GLY C 7667 6.609 2.904 3.841 0.0159 -0.4897 -0.1167 28GLY O 7668 6.709 2.951 3.890 0.4949 -0.4539 0.6143 29GLU N 7669 6.564 2.776 3.853 0.2123 0.5023 -0.2897 29GLU HN 7670 6.486 2.742 3.801 -0.1617 1.3418 -0.2921 29GLU CA 7671 6.627 2.681 3.936 0.2950 0.0246 0.0127 29GLU HA 7672 6.680 2.729 4.018 0.8784 2.0295 -1.4571 29GLU CB 7673 6.520 2.583 3.987 0.2206 -1.1168 0.3654 29GLU HB1 7674 6.571 2.495 4.032 0.3991 -1.7500 -1.0351 29GLU HB2 7675 6.461 2.537 3.905 2.2210 -3.6718 0.2183 29GLU CG 7676 6.436 2.641 4.104 0.3395 -0.2953 -0.2518 29GLU HG1 7677 6.504 2.678 4.184 1.3129 1.5870 -1.8575 29GLU HG2 7678 6.368 2.559 4.136 -1.1316 -0.5084 -3.5276 29GLU CD 7679 6.341 2.749 4.056 -0.0422 -0.1746 -0.5815 29GLU OE1 7680 6.240 2.708 3.998 0.7970 -0.0812 -0.1296 29GLU OE2 7681 6.365 2.869 4.086 0.1058 -0.4962 0.3241 29GLU C 7682 6.742 2.603 3.862 -0.0129 0.1780 -0.3902 29GLU O 7683 6.815 2.522 3.923 -0.3438 0.3801 0.2031 30LEU N 7684 6.760 2.636 3.735 0.3216 0.3095 0.5888 30LEU HN 7685 6.691 2.699 3.699 -0.9333 -2.0677 -1.4915 30LEU CA 7686 6.860 2.584 3.645 0.3221 -0.1315 -0.1347 30LEU HA 7687 6.902 2.491 3.681 -0.5868 0.2671 2.1632 30LEU CB 7688 6.800 2.565 3.501 0.1385 0.1763 1.2612 30LEU HB1 7689 6.875 2.533 3.425 0.1454 0.3632 1.1894 30LEU HB2 7690 6.774 2.667 3.465 1.9819 0.8238 1.6775 30LEU CG 7691 6.681 2.471 3.489 -0.1335 0.1502 -0.0481 30LEU HG 7692 6.611 2.509 3.567 -0.1317 -2.0525 1.1142 30LEU CD1 7693 6.619 2.473 3.350 0.6794 0.4763 -0.2486 30LEU HD11 7694 6.687 2.432 3.272 -1.1294 -1.2426 -0.9939 30LEU HD12 7695 6.596 2.577 3.319 0.2494 -0.1441 -2.1599 30LEU HD13 7696 6.520 2.423 3.347 0.5631 0.6704 -3.7765 30LEU CD2 7697 6.718 2.328 3.543 0.2983 0.0948 -0.3009 30LEU HD21 7698 6.813 2.301 3.493 -0.2056 -0.6394 -0.8795 30LEU HD22 7699 6.641 2.252 3.519 -0.8780 0.9431 0.6566 30LEU HD23 7700 6.736 2.332 3.652 0.0287 1.8569 -0.2846 30LEU C 7701 6.978 2.677 3.633 0.8527 0.1445 -0.1126 30LEU O 7702 7.094 2.643 3.610 -0.0625 -0.1599 0.0739 31LYS N 7703 6.946 2.801 3.665 0.0556 0.8100 0.2913 31LYS HN 7704 6.856 2.833 3.695 0.2320 1.2835 0.3204 31LYS CA 7705 7.044 2.913 3.668 0.5242 -0.0335 -0.8990 31LYS HA 7706 7.124 2.893 3.600 1.4337 -1.3014 0.4848 31LYS CB 7707 6.973 3.050 3.642 0.3515 0.1588 0.3051 31LYS HB1 7708 7.047 3.133 3.645 0.1424 0.3298 1.1789 31LYS HB2 7709 6.895 3.067 3.720 0.1115 -0.0828 0.1206 31LYS CG 7710 6.897 3.047 3.508 -0.0866 0.0496 0.7114 31LYS HG1 7711 6.836 3.137 3.486 -0.6107 -0.4479 0.0917 31LYS HG2 7712 6.815 2.972 3.522 -2.0921 1.8856 -0.6651 31LYS CD 7713 6.983 3.012 3.384 -0.3887 -0.1929 -0.1141 31LYS HD1 7714 7.040 2.918 3.397 -1.7114 -0.8583 1.1705 31LYS HD2 7715 7.059 3.092 3.375 -1.7501 1.1947 0.2711 31LYS CE 7716 6.904 2.986 3.255 0.2273 -0.2895 0.3559 31LYS HE1 7717 6.839 2.899 3.279 2.1151 -2.0858 -0.7400 31LYS HE2 7718 6.964 2.958 3.166 2.1160 0.8729 1.2015 31LYS NZ 7719 6.812 3.102 3.227 0.0954 0.1677 -0.1585 31LYS HZ1 7720 6.863 3.191 3.208 -1.0123 0.7417 -0.5364 31LYS HZ2 7721 6.748 3.118 3.307 -0.2162 -0.2876 -0.3147 31LYS HZ3 7722 6.746 3.091 3.148 -2.3786 2.8940 1.3292 31LYS C 7723 7.108 2.916 3.808 -0.3802 -0.4521 -0.0795 31LYS O 7724 7.091 3.018 3.882 0.2585 0.3405 0.1280 32LEU N 7725 7.186 2.809 3.831 0.2774 0.1561 -0.3833 32LEU HN 7726 7.188 2.732 3.768 -0.3655 -1.6091 1.6309 32LEU CA 7727 7.248 2.775 3.960 0.6186 0.0235 0.1635 32LEU HA 7728 7.171 2.748 4.031 1.7909 0.4423 1.6432 32LEU CB 7729 7.326 2.638 3.947 0.4602 -0.6634 -0.1402 32LEU HB1 7730 7.369 2.616 4.047 -0.7772 -0.2556 0.4944 32LEU HB2 7731 7.413 2.669 3.885 1.3739 0.9596 1.8115 32LEU CG 7732 7.254 2.515 3.877 -0.2966 -0.2931 0.5379 32LEU HG 7733 7.225 2.542 3.773 0.4381 1.2064 0.6917 32LEU CD1 7734 7.356 2.393 3.877 0.3484 0.7261 -0.2667 32LEU HD11 7735 7.298 2.305 3.844 -2.7630 1.1216 3.4454 32LEU HD12 7736 7.385 2.367 3.981 -3.2212 -2.6232 0.1281 32LEU HD13 7737 7.445 2.411 3.812 -0.6109 -1.8434 -2.4953 32LEU CD2 7738 7.130 2.482 3.955 0.5782 -0.2550 0.7740 32LEU HD21 7739 7.141 2.472 4.066 -0.1533 0.2020 0.8965 32LEU HD22 7740 7.087 2.388 3.915 0.8390 0.1888 -0.6019 32LEU HD23 7741 7.058 2.567 3.952 2.1518 1.4030 4.1726 32LEU C 7742 7.333 2.878 4.029 0.2954 -0.0493 0.3322 32LEU O 7743 7.312 2.901 4.147 -0.2760 0.0856 -0.0226 33TRP N 7744 7.418 2.946 3.955 -0.9474 -0.2293 0.3129 33TRP HN 7745 7.432 2.909 3.863 3.2595 3.2023 -0.7283 33TRP CA 7746 7.512 3.052 3.991 -0.0356 -0.1563 -0.0669 33TRP HA 7747 7.595 3.007 4.044 0.1233 1.4849 1.1509 33TRP CB 7748 7.582 3.104 3.855 -0.2190 0.6031 0.3727 33TRP HB1 7749 7.506 3.137 3.781 -2.9339 0.2510 2.8220 33TRP HB2 7750 7.631 3.011 3.818 2.5165 1.7709 0.8381 33TRP CG 7751 7.700 3.198 3.861 0.2286 -0.2574 0.6882 33TRP CD1 7752 7.829 3.150 3.843 0.0634 0.0523 0.1167 33TRP HD1 7753 7.853 3.045 3.836 2.6974 0.4576 1.7725 33TRP NE1 7754 7.907 3.257 3.837 -0.5502 -0.1199 0.0394 33TRP HE1 7755 8.004 3.266 3.826 -0.2339 -3.8181 -1.9527 33TRP CE2 7756 7.842 3.371 3.846 -0.5393 0.6761 0.7633 33TRP CD2 7757 7.708 3.341 3.861 -0.0260 0.2563 -0.1396 33TRP CE3 7758 7.607 3.445 3.881 -0.5379 1.0696 0.0258 33TRP HE3 7759 7.503 3.424 3.902 0.0232 -0.6069 1.3636 33TRP CZ3 7760 7.657 3.576 3.867 0.5358 -0.9280 0.0315 33TRP HZ3 7761 7.589 3.659 3.877 -0.1841 -1.6090 0.9487 33TRP CZ2 7762 7.876 3.503 3.825 -0.6724 0.2682 0.0242 33TRP HZ2 7763 7.980 3.530 3.817 0.1924 -2.4731 0.9001 33TRP CH2 7764 7.790 3.606 3.851 0.4189 -0.8270 -0.0615 33TRP HH2 7765 7.823 3.708 3.842 -2.7522 0.2246 -1.2964 33TRP C 7766 7.430 3.167 4.063 -0.6510 -0.1776 0.1650 33TRP O 7767 7.454 3.196 4.179 0.2217 0.3826 -0.1146 34SER N 7768 7.322 3.229 4.005 -0.3102 0.3966 0.2792 34SER HN 7769 7.295 3.208 3.911 -0.5425 -1.0137 0.6335 34SER CA 7770 7.231 3.316 4.073 -0.4302 0.0846 -0.2262 34SER HA 7771 7.290 3.393 4.120 0.5536 -0.2993 -0.8010 34SER CB 7772 7.136 3.387 3.981 0.3591 -0.0040 0.5272 34SER HB1 7773 7.042 3.416 4.033 -0.0788 -3.3957 1.8752 34SER HB2 7774 7.098 3.317 3.904 0.2833 1.1889 -0.5450 34SER OG 7775 7.188 3.509 3.916 -0.4444 0.7656 0.2083 34SER HG1 7776 7.241 3.472 3.845 0.2603 0.0385 1.0738 34SER C 7777 7.150 3.245 4.184 0.3946 -0.4964 0.5675 34SER O 7778 7.125 3.300 4.289 0.3579 0.2794 0.0056 35PHE N 7779 7.098 3.127 4.159 0.0922 0.0890 0.3582 35PHE HN 7780 7.121 3.077 4.076 -1.0229 -0.8874 0.6022 35PHE CA 7781 7.010 3.061 4.243 -0.0027 -0.1636 -0.2013 35PHE HA 7782 6.932 3.131 4.268 -0.7012 -1.5125 1.5562 35PHE CB 7783 6.939 2.941 4.173 -1.5001 -0.4198 0.2168 35PHE HB1 7784 7.021 2.875 4.140 -0.3525 0.9792 0.1638 35PHE HB2 7785 6.882 2.967 4.081 0.8063 0.0569 -1.1700 35PHE CG 7786 6.849 2.859 4.264 -1.1323 0.8100 0.2825 35PHE CD1 7787 6.760 2.914 4.357 -0.0516 -0.5266 0.0863 35PHE HD1 7788 6.747 3.021 4.361 -2.5457 -0.7710 -0.1552 35PHE CE1 7789 6.684 2.836 4.445 -1.0485 -1.1050 0.8039 35PHE HE1 7790 6.639 2.882 4.532 -2.2830 -2.2920 0.8299 35PHE CZ 7791 6.692 2.695 4.439 -0.0491 -0.0249 -0.4453 35PHE HZ 7792 6.658 2.644 4.528 1.7803 -2.3985 -0.9789 35PHE CD2 7793 6.843 2.715 4.245 0.1282 0.5393 -0.3487 35PHE HD2 7794 6.903 2.668 4.169 -1.6421 1.5122 -2.4496 35PHE CE2 7795 6.773 2.635 4.341 -0.9260 -0.0721 -0.3848 35PHE HE2 7796 6.775 2.527 4.336 -1.1022 -0.3642 3.2270 35PHE C 7797 7.065 3.028 4.385 -0.0581 -0.0466 -0.7671 35PHE O 7798 7.001 3.059 4.487 0.2902 -0.2134 1.0131 36PHE N 7799 7.190 2.979 4.394 0.1347 0.0002 -0.2201 36PHE HN 7800 7.245 2.955 4.314 0.4189 1.7128 -0.5890 36PHE CA 7801 7.272 2.967 4.514 -0.1117 -0.3027 0.7636 36PHE HA 7802 7.223 2.899 4.582 -0.3311 -1.2455 -0.2866 36PHE CB 7803 7.399 2.893 4.474 -0.0155 0.0462 0.1851 36PHE HB1 7804 7.472 2.958 4.420 -1.4128 1.1986 -0.3755 36PHE HB2 7805 7.374 2.802 4.415 -1.0347 -0.0461 0.7399 36PHE CG 7806 7.486 2.838 4.592 0.2599 0.3448 0.8844 36PHE CD1 7807 7.423 2.773 4.702 -0.3263 0.0195 -0.2065 36PHE HD1 7808 7.316 2.772 4.715 -0.3773 -1.2262 -0.5581 36PHE CE1 7809 7.497 2.712 4.800 -0.3503 0.0576 -0.1288 36PHE HE1 7810 7.446 2.653 4.875 -0.0655 -2.0881 -1.5360 36PHE CZ 7811 7.639 2.717 4.795 -0.8559 -0.1535 0.1077 36PHE HZ 7812 7.696 2.665 4.871 -0.0472 1.5611 0.7296 36PHE CD2 7813 7.630 2.836 4.581 -0.2709 -1.0699 -1.2096 36PHE HD2 7814 7.680 2.874 4.493 0.9252 -1.3412 -0.6679 36PHE CE2 7815 7.701 2.781 4.689 -0.0987 -0.0091 -0.5289 36PHE HE2 7816 7.807 2.768 4.674 -0.3023 -1.4960 -0.8527 36PHE C 7817 7.305 3.100 4.591 0.0795 0.2691 -0.1821 36PHE O 7818 7.286 3.112 4.714 -0.8182 0.0616 0.2050 37ARG N 7819 7.349 3.206 4.513 0.2540 -0.2526 0.3097 37ARG HN 7820 7.354 3.197 4.414 -1.7635 3.7338 -0.3752 37ARG CA 7821 7.368 3.338 4.575 0.3541 -0.1418 0.6380 37ARG HA 7822 7.449 3.326 4.645 0.1715 -2.7554 0.4862 37ARG CB 7823 7.415 3.439 4.467 -0.6071 -0.0588 0.4091 37ARG HB1 7824 7.398 3.546 4.493 0.9014 0.4140 -0.4559 37ARG HB2 7825 7.370 3.419 4.367 0.1746 -3.0512 0.5720 37ARG CG 7826 7.563 3.418 4.448 -0.3303 0.1077 0.0909 37ARG HG1 7827 7.578 3.309 4.437 1.2579 0.1714 1.2790 37ARG HG2 7828 7.607 3.446 4.547 -1.0548 -3.6472 1.6537 37ARG CD 7829 7.629 3.475 4.321 0.0094 0.0842 0.8103 37ARG HD1 7830 7.607 3.583 4.308 -2.1190 -0.5085 -1.4015 37ARG HD2 7831 7.593 3.424 4.229 1.5190 -2.7800 1.6874 37ARG NE 7832 7.775 3.460 4.355 -0.1078 -0.6495 0.6748 37ARG HE 7833 7.802 3.517 4.433 0.0953 -1.4232 1.1763 37ARG CZ 7834 7.872 3.394 4.292 0.5781 0.4911 0.2515 37ARG NH1 7835 7.990 3.422 4.321 -0.3036 0.6329 -0.3142 37ARG HH11 7836 8.018 3.496 4.383 -0.3868 1.1883 -0.9310 37ARG HH12 7837 8.055 3.382 4.256 -0.4132 -1.2758 0.6922 37ARG NH2 7838 7.861 3.311 4.192 0.8742 0.5326 0.1497 37ARG HH21 7839 7.791 3.241 4.198 2.0668 -0.6663 0.4534 37ARG HH22 7840 7.947 3.273 4.159 1.3349 2.0663 -0.4983 37ARG C 7841 7.242 3.392 4.642 -0.4924 1.5374 -0.9798 37ARG O 7842 7.250 3.461 4.745 -0.2904 0.2111 -0.4231 38ALA N 7843 7.120 3.365 4.579 0.7320 0.1415 -0.0120 38ALA HN 7844 7.118 3.328 4.487 0.6143 -0.9266 0.4081 38ALA CA 7845 6.990 3.407 4.637 -0.0973 0.4039 1.1207 38ALA HA 7846 6.994 3.513 4.656 0.4157 0.8188 -1.0841 38ALA CB 7847 6.885 3.378 4.528 -0.1515 0.5174 0.3188 38ALA HB1 7848 6.886 3.275 4.488 2.3796 1.0331 -1.2390 38ALA HB2 7849 6.905 3.441 4.439 0.6090 0.9576 0.7900 38ALA HB3 7850 6.788 3.381 4.581 0.6288 0.1779 1.8363 38ALA C 7851 6.956 3.342 4.774 0.2725 -0.1628 0.2606 38ALA O 7852 6.907 3.404 4.867 -0.0124 -0.1212 -0.0130 39LEU N 7853 6.984 3.208 4.785 -0.5753 0.0003 -0.0992 39LEU HN 7854 7.008 3.150 4.708 0.0950 -2.0840 1.5781 39LEU CA 7855 6.985 3.134 4.909 0.2157 0.2363 0.0148 39LEU HA 7856 6.889 3.147 4.958 1.0557 -2.4301 2.7095 39LEU CB 7857 7.002 2.986 4.880 0.1085 0.5216 -0.5433 39LEU HB1 7858 7.025 2.923 4.968 0.4476 0.7390 -0.4775 39LEU HB2 7859 7.099 2.970 4.829 0.9313 -0.1683 1.1480 39LEU CG 7860 6.899 2.914 4.785 0.2149 0.3602 -0.1056 39LEU HG 7861 6.872 2.990 4.708 -0.9784 0.2448 0.1846 39LEU CD1 7862 6.956 2.787 4.720 -0.2962 -0.1487 0.6953 39LEU HD11 7863 7.003 2.721 4.796 1.9189 -0.5988 -0.9541 39LEU HD12 7864 7.020 2.832 4.641 -1.1891 0.0990 0.0968 39LEU HD13 7865 6.881 2.721 4.671 -0.6120 0.3435 0.5085 39LEU CD2 7866 6.777 2.869 4.865 -0.5701 -0.2447 -0.1198 39LEU HD21 7867 6.729 2.957 4.911 1.7846 1.0677 -0.0290 39LEU HD22 7868 6.798 2.793 4.943 -1.5016 -0.1806 0.2068 39LEU HD23 7869 6.694 2.846 4.795 0.7639 -0.4358 -1.6907 39LEU C 7870 7.087 3.185 5.010 -0.3967 0.0279 0.5221 39LEU O 7871 7.053 3.195 5.128 -0.2030 -0.1576 -0.4131 40ILE N 7872 7.206 3.226 4.960 0.7523 -0.0163 0.1351 40ILE HN 7873 7.219 3.205 4.864 -1.8506 1.0075 -0.5365 40ILE CA 7874 7.298 3.305 5.046 -0.1895 0.2890 -0.4399 40ILE HA 7875 7.322 3.256 5.139 3.1410 -0.2035 -1.4367 40ILE CB 7876 7.429 3.326 4.982 0.3110 1.2425 0.1868 40ILE HB 7877 7.424 3.374 4.882 0.7500 3.3007 1.1110 40ILE CG2 7878 7.516 3.412 5.067 -0.3110 -0.6098 0.0085 40ILE HG21 7879 7.511 3.372 5.170 -1.4262 0.6753 0.4848 40ILE HG22 7880 7.482 3.517 5.073 1.4655 0.0546 -0.7659 40ILE HG23 7881 7.618 3.419 5.023 -0.7782 1.6380 -0.8748 40ILE CG1 7882 7.507 3.192 4.962 0.0884 0.4854 -0.3192 40ILE HG11 7883 7.431 3.121 4.923 1.0767 -1.0233 0.3993 40ILE HG12 7884 7.528 3.162 5.067 -3.3271 -0.5031 0.2098 40ILE CD 7885 7.625 3.187 4.868 -0.3678 0.0248 0.3301 40ILE HD1 7886 7.694 3.268 4.899 0.9864 -0.3496 -1.5912 40ILE HD2 7887 7.594 3.219 4.767 1.4662 -1.5129 -0.7685 40ILE HD3 7888 7.678 3.090 4.863 -0.4440 0.0131 -0.2920 40ILE C 7889 7.236 3.435 5.090 0.0249 -0.0435 0.2330 40ILE O 7890 7.227 3.468 5.211 0.2343 0.0141 -0.3227 41ALA N 7891 7.163 3.505 4.999 -0.2541 -0.3861 -0.3508 41ALA HN 7892 7.158 3.479 4.903 0.5779 3.8154 -1.7562 41ALA CA 7893 7.104 3.636 5.024 -0.0325 0.2890 0.0918 41ALA HA 7894 7.183 3.695 5.069 0.2580 -0.9622 1.2685 41ALA CB 7895 7.046 3.696 4.898 0.4996 0.1593 0.4384 41ALA HB1 7896 7.111 3.689 4.808 1.4018 -1.9461 1.1964 41ALA HB2 7897 7.044 3.805 4.922 -1.8753 0.3579 -0.3860 41ALA HB3 7898 6.946 3.658 4.871 0.2642 0.6261 0.6366 41ALA C 7899 6.995 3.629 5.133 -0.2536 0.4965 -0.1151 41ALA O 7900 7.002 3.708 5.227 -0.1003 0.4304 -0.3347 42GLU N 7901 6.906 3.525 5.129 -0.0679 -0.1285 -0.1177 42GLU HN 7902 6.907 3.453 5.060 2.8316 -1.6102 1.3120 42GLU CA 7903 6.804 3.499 5.227 0.4726 0.7635 0.6143 42GLU HA 7904 6.749 3.591 5.232 -0.4774 0.3926 -1.6242 42GLU CB 7905 6.711 3.384 5.174 -0.9976 -0.8845 -0.3084 42GLU HB1 7906 6.663 3.346 5.267 -1.1491 -0.1186 -0.0609 42GLU HB2 7907 6.777 3.302 5.139 0.3551 -0.0329 0.1374 42GLU CG 7908 6.611 3.425 5.061 -0.2890 0.1686 -0.2090 42GLU HG1 7909 6.571 3.325 5.034 -0.3829 -0.1080 0.9047 42GLU HG2 7910 6.661 3.468 4.972 0.6214 2.9682 1.5440 42GLU CD 7911 6.488 3.508 5.096 0.4398 -0.5377 -0.1017 42GLU OE1 7912 6.412 3.478 5.193 0.8791 -0.0004 -0.0159 42GLU OE2 7913 6.472 3.617 5.038 -0.1842 -0.7413 -0.4179 42GLU C 7914 6.867 3.469 5.359 -0.7015 -0.6012 0.6625 42GLU O 7915 6.834 3.536 5.459 0.2124 -0.5363 -0.0967 43PHE N 7916 6.963 3.374 5.368 -0.5202 0.4970 -0.4078 43PHE HN 7917 6.993 3.330 5.284 2.0418 -0.0201 0.7039 43PHE CA 7918 7.032 3.339 5.495 0.1052 0.5192 -0.6025 43PHE HA 7919 6.952 3.308 5.561 0.4695 -3.0502 -1.5887 43PHE CB 7920 7.130 3.219 5.465 0.3273 -0.5498 0.1605 43PHE HB1 7921 7.190 3.240 5.374 -0.0812 -0.4427 -0.0822 43PHE HB2 7922 7.067 3.135 5.431 0.2250 -0.1765 -0.6008 43PHE CG 7923 7.227 3.186 5.578 -0.0625 0.1837 0.2286 43PHE CD1 7924 7.202 3.083 5.672 0.3997 0.1713 0.3279 43PHE HD1 7925 7.100 3.046 5.676 0.2427 0.2441 -2.0079 43PHE CE1 7926 7.303 3.048 5.765 -0.4873 0.1566 0.0259 43PHE HE1 7927 7.279 2.979 5.845 0.1199 1.1480 1.0915 43PHE CZ 7928 7.423 3.115 5.767 -0.7239 -0.3013 0.7375 43PHE HZ 7929 7.483 3.102 5.856 -0.7062 1.8156 1.0918 43PHE CD2 7930 7.362 3.234 5.563 0.5079 -0.1032 -0.6406 43PHE HD2 7931 7.377 3.299 5.478 3.3227 -0.8245 -0.8164 43PHE CE2 7932 7.460 3.202 5.663 -0.1591 0.1435 0.0693 43PHE HE2 7933 7.556 3.250 5.656 -0.2084 0.2326 0.0025 43PHE C 7934 7.100 3.451 5.561 -0.0934 -0.9031 -0.2070 43PHE O 7935 7.081 3.476 5.684 0.2199 -0.2235 -0.1112 44ILE N 7936 7.186 3.527 5.494 0.4735 -0.3242 0.1632 44ILE HN 7937 7.208 3.507 5.398 1.0151 -2.7164 0.7218 44ILE CA 7938 7.251 3.643 5.551 0.2750 0.1648 0.0812 44ILE HA 7939 7.313 3.611 5.633 -0.9498 3.4424 2.5155 44ILE CB 7940 7.346 3.698 5.449 0.5905 0.2739 0.1242 44ILE HB 7941 7.287 3.714 5.356 -0.5365 0.4894 0.8715 44ILE CG2 7942 7.406 3.832 5.506 -0.2933 0.3505 0.4944 44ILE HG21 7943 7.494 3.871 5.450 -0.9685 0.8757 -0.2072 44ILE HG22 7944 7.447 3.822 5.609 -0.1385 -0.7746 0.3322 44ILE HG23 7945 7.331 3.912 5.518 -0.8113 -0.3578 2.3466 44ILE CG1 7946 7.464 3.600 5.421 -0.0226 0.5871 -0.4122 44ILE HG11 7947 7.535 3.634 5.342 0.5535 -0.9029 -0.5701 44ILE HG12 7948 7.423 3.507 5.376 1.8932 1.1172 -3.5703 44ILE CD 7949 7.548 3.560 5.546 0.4105 0.1055 0.2212 44ILE HD1 7950 7.622 3.481 5.523 0.9513 0.6893 -0.0911 44ILE HD2 7951 7.492 3.516 5.631 -1.1718 -0.3620 -1.0238 44ILE HD3 7952 7.613 3.646 5.573 0.4960 -0.4794 2.0093 44ILE C 7953 7.149 3.747 5.588 0.3004 -0.0456 0.4451 44ILE O 7954 7.158 3.809 5.695 0.5772 -0.0030 -0.9597 45ALA N 7955 7.048 3.778 5.507 0.3685 -0.0024 -0.6023 45ALA HN 7956 7.042 3.733 5.419 1.4379 0.5632 -0.9804 45ALA CA 7957 6.947 3.872 5.531 0.2369 -0.9409 -0.6383 45ALA HA 7958 7.006 3.960 5.554 0.2560 -1.1853 0.2986 45ALA CB 7959 6.869 3.899 5.403 0.1049 0.0209 0.8600 45ALA HB1 7960 6.807 3.815 5.364 -0.6238 0.5645 0.8132 45ALA HB2 7961 6.940 3.929 5.323 -2.2133 1.3548 -0.8309 45ALA HB3 7962 6.806 3.990 5.410 1.0723 0.6170 2.1872 45ALA C 7963 6.854 3.843 5.649 0.0002 0.1747 -0.2548 45ALA O 7964 6.825 3.930 5.735 -0.6146 -0.5611 0.4955 46THR N 7965 6.812 3.714 5.665 0.0549 -0.0656 -0.0119 46THR HN 7966 6.846 3.641 5.606 2.0918 1.4592 -0.8593 46THR CA 7967 6.744 3.667 5.795 -0.3218 -0.2062 0.4791 46THR HA 7968 6.671 3.743 5.819 0.1748 0.1314 0.9400 46THR CB 7969 6.666 3.539 5.773 0.7036 0.5534 0.4287 46THR HB 7970 6.713 3.439 5.776 -1.4955 -0.6062 -1.3070 46THR OG1 7971 6.614 3.529 5.640 0.4534 0.6343 0.3490 46THR HG1 7972 6.684 3.557 5.581 0.4659 -1.0819 -0.5290 46THR CG2 7973 6.543 3.533 5.874 -0.7832 0.0697 0.3049 46THR HG21 7974 6.486 3.447 5.832 0.7182 -0.7417 -0.1548 46THR HG22 7975 6.486 3.623 5.845 -3.8011 -2.1674 -1.2356 46THR HG23 7976 6.573 3.522 5.981 2.2803 0.0910 -0.4534 46THR C 7977 6.832 3.664 5.918 -0.0449 0.3649 -0.1295 46THR O 7978 6.790 3.690 6.027 -0.4099 0.3535 0.7121 47LEU N 7979 6.965 3.632 5.906 0.4711 0.1265 0.0887 47LEU HN 7980 7.001 3.601 5.818 -0.7596 0.1098 -0.4446 47LEU CA 7981 7.063 3.648 6.005 1.3608 -0.6304 -0.6708 47LEU HA 7982 7.037 3.591 6.093 -1.9925 -0.1324 -1.2249 47LEU CB 7983 7.200 3.592 5.957 -0.3990 -0.0675 0.8738 47LEU HB1 7984 7.224 3.625 5.854 2.4164 -1.4893 0.9904 47LEU HB2 7985 7.191 3.482 5.947 -0.1352 -0.0878 0.8476 47LEU CG 7986 7.328 3.610 6.041 -0.3885 0.1399 -0.0883 47LEU HG 7987 7.313 3.561 6.139 -1.4648 1.8324 0.6432 47LEU CD1 7988 7.441 3.525 5.970 0.7868 -0.5342 -0.3361 47LEU HD11 7989 7.410 3.419 5.983 1.5768 -0.8039 -0.5936 47LEU HD12 7990 7.537 3.529 6.024 0.8832 -0.5122 -0.5095 47LEU HD13 7991 7.445 3.547 5.861 -0.4022 -1.9708 -0.7032 47LEU CD2 7992 7.386 3.747 6.048 -0.0643 -0.0971 -0.6373 47LEU HD21 7993 7.319 3.805 6.116 -0.1223 -0.5411 -0.3147 47LEU HD22 7994 7.378 3.785 5.944 -0.5480 -1.7992 -1.2550 47LEU HD23 7995 7.491 3.752 6.085 0.4019 0.5960 -1.9953 47LEU C 7996 7.075 3.793 6.052 -0.7457 -0.0099 0.3536 47LEU O 7997 7.094 3.826 6.172 0.2220 -0.3205 0.2761 48LEU N 7998 7.073 3.883 5.957 0.6924 -0.6925 -0.3705 48LEU HN 7999 7.066 3.852 5.862 -1.5485 1.4026 -0.9907 48LEU CA 8000 7.081 4.028 5.990 0.2222 -0.1638 0.6194 48LEU HA 8001 7.152 4.051 6.067 0.6218 -1.7192 0.7457 48LEU CB 8002 7.106 4.126 5.863 -0.3012 0.1446 -0.2729 48LEU HB1 8003 7.088 4.231 5.894 4.0335 1.2123 -0.7474 48LEU HB2 8004 7.036 4.094 5.783 -0.3191 -2.5622 0.7399 48LEU CG 8005 7.246 4.122 5.814 -0.5364 -0.1326 -0.1526 48LEU HG 8006 7.265 4.027 5.759 -0.8865 -0.8863 0.9782 48LEU CD1 8007 7.262 4.229 5.715 0.2851 -0.4583 0.1121 48LEU HD11 8008 7.362 4.225 5.666 -0.0189 3.4086 -1.1311 48LEU HD12 8009 7.239 4.329 5.757 -1.1343 -0.4727 -0.5819 48LEU HD13 8010 7.187 4.210 5.635 0.4198 1.4775 -0.5304 48LEU CD2 8011 7.354 4.137 5.924 0.2816 0.5486 0.4436 48LEU HD21 8012 7.365 4.042 5.982 0.3506 1.3316 1.7618 48LEU HD22 8013 7.319 4.210 6.000 -0.5998 1.4699 -0.8074 48LEU HD23 8014 7.452 4.167 5.882 0.9527 -1.3123 0.5533 48LEU C 8015 6.957 4.088 6.059 0.2332 -0.6521 0.1816 48LEU O 8016 6.972 4.176 6.145 0.1189 0.0900 -0.0317 49PHE N 8017 6.834 4.038 6.027 -0.2215 -0.0060 -0.2748 49PHE HN 8018 6.817 3.978 5.949 -1.2998 0.7882 -0.6810 49PHE CA 8019 6.708 4.074 6.097 0.6465 -0.2943 0.3394 49PHE HA 8020 6.697 4.182 6.102 1.0620 -0.2977 1.9485 49PHE CB 8021 6.590 4.018 6.015 0.7131 0.4442 -0.3841 49PHE HB1 8022 6.609 3.909 6.003 1.2998 0.4047 0.7236 49PHE HB2 8023 6.590 4.053 5.910 3.9076 -1.2299 -1.0754 49PHE CG 8024 6.452 4.028 6.073 -0.4354 -0.1456 0.9010 49PHE CD1 8025 6.393 4.152 6.094 0.0092 0.0747 -0.0029 49PHE HD1 8026 6.447 4.245 6.085 0.3714 -0.3096 -2.1290 49PHE CE1 8027 6.257 4.169 6.136 -0.5842 -0.2560 0.5696 49PHE HE1 8028 6.222 4.268 6.162 1.4409 0.3997 0.9850 49PHE CZ 8029 6.180 4.056 6.163 -0.5587 0.5435 1.0218 49PHE HZ 8030 6.073 4.057 6.177 -1.0558 -1.5497 -1.8087 49PHE CD2 8031 6.366 3.917 6.085 0.0741 0.3322 0.4340 49PHE HD2 8032 6.402 3.815 6.079 1.3843 0.8516 -1.4897 49PHE CE2 8033 6.233 3.930 6.132 -0.0916 0.6174 0.2336 49PHE HE2 8034 6.174 3.841 6.149 -1.3885 1.4339 0.1515 49PHE C 8035 6.706 4.037 6.245 -0.2722 0.0285 0.0378 49PHE O 8036 6.690 4.117 6.332 -0.1920 -0.0460 -0.4856 50LEU N 8037 6.740 3.917 6.270 -0.2398 -0.2782 0.8001 50LEU HN 8038 6.748 3.856 6.191 -0.0645 1.1348 -0.3201 50LEU CA 8039 6.755 3.861 6.403 0.4705 -0.4871 -0.7810 50LEU HA 8040 6.677 3.903 6.465 0.5955 -0.9715 -0.2912 50LEU CB 8041 6.772 3.710 6.413 0.4546 -0.8348 -0.0762 50LEU HB1 8042 6.833 3.685 6.503 1.9147 1.9246 -0.2068 50LEU HB2 8043 6.839 3.673 6.332 -1.5001 -1.5060 -1.4643 50LEU CG 8044 6.639 3.624 6.403 -0.0305 -0.0892 0.6771 50LEU HG 8045 6.666 3.516 6.400 -0.6443 -0.2400 0.3406 50LEU CD1 8046 6.549 3.648 6.519 0.4294 0.6726 0.3960 50LEU HD11 8047 6.472 3.570 6.539 2.1610 -2.0162 -2.4679 50LEU HD12 8048 6.493 3.743 6.507 -0.8798 -0.1821 -0.4168 50LEU HD13 8049 6.604 3.658 6.615 0.0006 -0.0597 0.7306 50LEU CD2 8050 6.554 3.658 6.279 1.2724 -0.2197 -0.1584 50LEU HD21 8051 6.545 3.768 6.263 -2.8928 -0.1237 1.4546 50LEU HD22 8052 6.449 3.624 6.293 0.6336 1.5885 -0.3265 50LEU HD23 8053 6.597 3.625 6.182 -1.1402 0.8745 -1.6990 50LEU C 8054 6.878 3.922 6.478 0.3145 -0.1410 0.4524 50LEU O 8055 6.879 3.936 6.602 0.3368 -0.0866 0.2946 51TYR N 8056 6.989 3.952 6.405 0.1970 0.1114 -0.0060 51TYR HN 8057 6.997 3.925 6.309 -0.2702 -0.3305 0.0794 51TYR CA 8058 7.098 4.028 6.466 0.6548 -0.2156 0.0610 51TYR HA 8059 7.138 3.967 6.545 1.1773 -1.6592 -1.2571 51TYR CB 8060 7.221 4.040 6.379 -0.6417 -0.6209 0.0182 51TYR HB1 8061 7.195 4.072 6.276 2.7121 -0.3390 -0.8807 51TYR HB2 8062 7.269 3.939 6.380 1.7590 0.4388 -0.3488 51TYR CG 8063 7.325 4.126 6.445 0.0474 0.4361 -0.3638 51TYR CD1 8064 7.375 4.099 6.571 0.0187 0.2419 -0.6532 51TYR HD1 8065 7.360 4.001 6.614 1.1693 -1.0335 -2.9346 51TYR CE1 8066 7.464 4.193 6.634 0.2218 -0.3268 0.4255 51TYR HE1 8067 7.511 4.152 6.723 1.6512 -2.2505 -1.1331 51TYR CZ 8068 7.472 4.326 6.580 -0.9041 0.1114 -0.6523 51TYR OH 8069 7.542 4.420 6.651 -0.0331 -0.8648 -0.0828 51TYR HH 8070 7.530 4.512 6.624 1.6214 -0.5953 -0.0038 51TYR CD2 8071 7.345 4.249 6.386 0.4080 -0.7052 -0.4450 51TYR HD2 8072 7.300 4.289 6.297 3.0429 3.9520 -0.0276 51TYR CE2 8073 7.409 4.350 6.461 -0.8398 0.2965 0.7135 51TYR HE2 8074 7.416 4.449 6.418 1.0736 0.2389 0.8195 51TYR C 8075 7.056 4.158 6.533 -0.0104 -0.9643 -0.2197 51TYR O 8076 7.052 4.172 6.654 -0.4115 0.0977 -0.1716 52VAL N 8077 7.008 4.259 6.456 0.1006 0.4920 -0.1447 52VAL HN 8078 6.996 4.245 6.358 -0.4739 -0.9628 0.1064 52VAL CA 8079 6.973 4.393 6.514 0.4941 0.1170 0.6046 52VAL HA 8080 7.058 4.422 6.575 1.4805 1.6342 -1.3683 52VAL CB 8081 6.951 4.496 6.400 -0.4493 0.2661 0.5448 52VAL HB 8082 6.912 4.439 6.313 -0.9358 0.1575 0.8309 52VAL CG1 8083 6.843 4.606 6.435 -1.3525 0.2082 -0.4044 52VAL HG11 8084 6.849 4.633 6.543 1.6943 -0.5386 -0.2809 52VAL HG12 8085 6.740 4.568 6.421 -1.6201 0.1156 1.4877 52VAL HG13 8086 6.867 4.681 6.356 -0.3329 1.4783 1.0361 52VAL CG2 8087 7.090 4.554 6.358 -0.0815 -0.5009 0.2870 52VAL HG21 8088 7.152 4.481 6.303 2.1091 0.3995 1.4215 52VAL HG22 8089 7.154 4.596 6.440 0.8449 -0.5334 -0.4053 52VAL HG23 8090 7.055 4.634 6.289 0.0059 -1.0939 -0.4477 52VAL C 8091 6.857 4.379 6.605 0.4804 0.5860 -0.7167 52VAL O 8092 6.857 4.436 6.716 0.7424 -0.5321 0.3054 53THR N 8093 6.752 4.300 6.572 -0.7146 0.5213 0.3403 53THR HN 8094 6.756 4.252 6.484 1.2001 0.9790 0.1267 53THR CA 8095 6.628 4.297 6.655 -0.0770 -0.3564 0.1503 53THR HA 8096 6.604 4.401 6.671 1.5207 -0.0215 0.5192 53THR CB 8097 6.509 4.224 6.594 0.3370 -0.2947 0.0574 53THR HB 8098 6.429 4.223 6.671 -0.3344 -1.6628 -0.6280 53THR OG1 8099 6.538 4.091 6.554 -0.0284 0.0596 0.0126 53THR HG1 8100 6.554 4.103 6.460 -0.8120 1.4318 0.0235 53THR CG2 8101 6.463 4.302 6.471 0.6062 -0.9070 0.0340 53THR HG21 8102 6.410 4.395 6.500 -0.0715 -0.9380 -1.0531 53THR HG22 8103 6.392 4.233 6.420 0.9201 0.4083 -2.3803 53THR HG23 8104 6.542 4.327 6.396 -1.1303 -0.1958 -1.6555 53THR C 8105 6.654 4.237 6.791 0.8363 0.1027 -0.2427 53THR O 8106 6.614 4.293 6.892 -0.6423 -0.1095 -0.3336 54VAL N 8107 6.707 4.116 6.794 0.1926 -0.1796 0.7467 54VAL HN 8108 6.730 4.069 6.709 -1.7033 0.4732 -0.1755 54VAL CA 8109 6.728 4.046 6.917 0.0050 -0.8312 -0.2696 54VAL HA 8110 6.637 4.067 6.972 1.1011 0.7008 1.0689 54VAL CB 8111 6.745 3.897 6.894 0.1344 -0.6697 0.4586 54VAL HB 8112 6.832 3.875 6.828 0.8873 -0.3539 1.3179 54VAL CG1 8113 6.765 3.816 7.019 0.7079 0.5891 -0.4353 54VAL HG11 8114 6.676 3.832 7.083 -0.9852 -1.7020 -2.0300 54VAL HG12 8115 6.850 3.838 7.087 -0.6243 1.3490 1.0566 54VAL HG13 8116 6.767 3.709 6.989 2.1982 0.8616 -1.4428 54VAL CG2 8117 6.613 3.852 6.818 -0.1056 -0.3165 0.1174 54VAL HG21 8118 6.523 3.905 6.857 -1.5105 -1.0831 -1.9398 54VAL HG22 8119 6.596 3.744 6.838 1.3856 -0.5963 -0.0352 54VAL HG23 8120 6.623 3.864 6.708 4.5156 -0.3114 0.3469 54VAL C 8121 6.832 4.117 7.002 0.5680 0.3581 -0.5031 54VAL O 8122 6.819 4.109 7.120 -0.4890 -0.4849 0.4749 55ALA N 8123 6.928 4.188 6.947 -0.3140 0.5656 0.3069 55ALA HN 8124 6.950 4.177 6.850 -0.6658 0.7145 0.2085 55ALA CA 8125 7.019 4.278 7.018 -0.1913 0.1643 0.8723 55ALA HA 8126 7.070 4.221 7.095 3.2762 -0.1218 -1.4283 55ALA CB 8127 7.139 4.317 6.931 0.2342 -0.0491 0.0571 55ALA HB1 8128 7.107 4.376 6.842 1.1766 0.3329 -0.0359 55ALA HB2 8129 7.178 4.223 6.887 -0.7761 -1.2322 1.6014 55ALA HB3 8130 7.210 4.372 6.996 -1.0148 1.4002 0.2559 55ALA C 8131 6.950 4.401 7.080 1.2081 0.2821 -0.5083 55ALA O 8132 6.975 4.445 7.192 -0.3890 -0.2397 0.7556 56THR N 8133 6.852 4.460 7.004 -0.1970 0.0916 0.3284 56THR HN 8134 6.825 4.422 6.916 -1.7689 0.1971 0.7275 56THR CA 8135 6.767 4.580 7.045 0.3263 -0.0440 -0.0554 56THR HA 8136 6.830 4.664 7.071 0.3472 -0.6156 1.8651 56THR CB 8137 6.667 4.636 6.946 0.5698 0.3164 0.2361 56THR HB 8138 6.576 4.574 6.929 -0.2257 1.3904 0.5261 56THR OG1 8139 6.731 4.663 6.821 0.4212 -0.7533 -0.3637 56THR HG1 8140 6.777 4.586 6.787 0.9335 -1.3205 1.5268 56THR CG2 8141 6.599 4.769 7.000 0.3191 -0.5681 0.5950 56THR HG21 8142 6.667 4.857 7.005 0.4242 -0.4572 -1.6717 56THR HG22 8143 6.541 4.757 7.094 -0.7649 -1.0870 -0.1212 56THR HG23 8144 6.528 4.797 6.920 -1.2435 0.7247 2.3686 56THR C 8145 6.681 4.544 7.167 -0.3096 0.1659 0.1104 56THR O 8146 6.681 4.613 7.266 0.5836 0.2663 -0.1212 57VAL N 8147 6.622 4.425 7.168 0.0966 0.3516 0.1019 57VAL HN 8148 6.619 4.364 7.090 -0.2116 1.9221 -1.1655 57VAL CA 8149 6.552 4.362 7.279 -0.0627 -0.4973 0.1445 57VAL HA 8150 6.465 4.419 7.308 0.4280 0.5488 -0.3772 57VAL CB 8151 6.489 4.230 7.238 -0.1737 -0.2674 -0.1372 57VAL HB 8152 6.562 4.158 7.194 -1.7329 -2.0373 0.0504 57VAL CG1 8153 6.419 4.159 7.353 0.1086 -0.0100 -0.3500 57VAL HG11 8154 6.360 4.233 7.411 -1.4084 0.4435 -2.3352 57VAL HG12 8155 6.489 4.109 7.423 -2.7944 -1.6370 1.5794 57VAL HG13 8156 6.357 4.075 7.316 -0.4143 0.8937 -1.6266 57VAL CG2 8157 6.384 4.263 7.125 0.4585 -0.2017 0.1203 57VAL HG21 8158 6.290 4.304 7.168 -0.3593 -0.6502 -1.1905 57VAL HG22 8159 6.365 4.169 7.070 0.2462 -0.5473 0.7735 57VAL HG23 8160 6.423 4.335 7.050 1.8980 -1.6088 -0.5286 57VAL C 8161 6.642 4.334 7.394 -0.2639 0.2655 -0.2101 57VAL O 8162 6.633 4.397 7.500 -0.2970 0.3380 -0.2707 58ILE N 8163 6.738 4.240 7.379 -0.9029 -0.1731 -0.1968 58ILE HN 8164 6.759 4.202 7.290 -0.4113 1.5889 -0.8726 58ILE CA 8165 6.838 4.205 7.483 0.3080 0.1946 -0.2171 58ILE HA 8166 6.791 4.165 7.571 -0.1842 -0.5559 -0.8019 58ILE CB 8167 6.941 4.096 7.433 0.5585 0.2507 0.2086 58ILE HB 8168 6.998 4.128 7.343 1.3608 1.2962 1.0635 58ILE CG2 8169 7.042 4.056 7.544 0.0545 -0.6559 0.5761 58ILE HG21 8170 7.097 4.146 7.576 -1.5390 0.6256 -0.1541 58ILE HG22 8171 7.125 3.987 7.516 0.3036 -0.1207 -0.0172 58ILE HG23 8172 7.000 4.018 7.640 -1.4946 1.6965 0.9088 58ILE CG1 8173 6.871 3.963 7.401 -0.3249 0.5770 -0.5563 58ILE HG11 8174 6.958 3.894 7.396 0.4079 1.4151 0.4543 58ILE HG12 8175 6.814 3.972 7.306 -0.7777 2.4500 -0.1384 58ILE CD 8176 6.779 3.905 7.510 -0.0350 0.6339 -0.0153 58ILE HD1 8177 6.838 3.872 7.599 3.5312 -1.3972 -2.8545 58ILE HD2 8178 6.726 3.816 7.472 0.1331 0.0521 1.0624 58ILE HD3 8179 6.701 3.983 7.523 0.0117 0.7610 -0.4707 58ILE C 8180 6.918 4.321 7.541 -0.2988 0.6429 0.2066 58ILE O 8181 6.921 4.335 7.664 0.0710 -0.1495 -0.0835 59GLY N 8182 6.973 4.413 7.460 0.1525 0.5131 0.1959 59GLY HN 8183 6.966 4.401 7.361 -1.5001 -0.7979 0.4262 59GLY CA 8184 7.033 4.538 7.506 0.3800 -0.2329 0.5731 59GLY HA1 8185 7.069 4.577 7.412 0.9169 0.8655 1.2200 59GLY HA2 8186 7.111 4.520 7.578 1.1956 -1.4612 -0.5726 59GLY C 8187 6.938 4.643 7.566 0.6487 -0.5204 -0.5280 59GLY O 8188 6.972 4.724 7.654 0.1715 -0.7820 0.1627 60HSD N 8189 6.813 4.664 7.516 0.3697 0.5611 -0.4804 60HSD HN 8190 6.780 4.614 7.436 0.6577 0.1184 -0.3267 60HSD CA 8191 6.713 4.729 7.592 0.5079 -0.0916 -0.0970 60HSD HA 8192 6.748 4.828 7.615 1.1883 -0.4112 0.2650 60HSD CB 8193 6.591 4.765 7.499 0.1445 0.3021 0.1578 60HSD HB1 8194 6.533 4.675 7.472 3.6068 -2.1091 0.0645 60HSD HB2 8195 6.630 4.809 7.404 2.3696 2.0728 1.7901 60HSD ND1 8196 6.378 4.873 7.556 0.8819 -0.0325 0.0028 60HSD HD1 8197 6.321 4.806 7.508 1.4729 0.2243 -1.1138 60HSD CG 8198 6.515 4.874 7.562 -0.2478 0.0986 -0.4119 60HSD CE1 8199 6.336 4.988 7.621 -0.2352 0.2219 -0.1716 60HSD HE1 8200 6.235 5.024 7.639 -0.0449 1.1218 -0.8371 60HSD NE2 8201 6.440 5.051 7.677 0.0735 0.3365 -0.0043 60HSD CD2 8202 6.552 4.982 7.641 0.1759 -0.2665 0.3860 60HSD HD2 8203 6.653 5.011 7.667 0.0723 2.5160 -1.8857 60HSD C 8204 6.669 4.670 7.725 0.0599 -0.3232 0.8238 60HSD O 8205 6.641 4.738 7.823 0.4504 -0.0171 -0.6348 61LYS N 8206 6.650 4.539 7.728 0.5311 0.2269 -0.3217 61LYS HN 8207 6.648 4.496 7.639 -3.9610 -1.0564 0.1475 61LYS CA 8208 6.599 4.472 7.849 0.3561 0.2219 0.3626 61LYS HA 8209 6.527 4.540 7.892 0.3762 1.3028 -1.2225 61LYS CB 8210 6.513 4.344 7.825 0.0774 1.0956 0.6302 61LYS HB1 8211 6.470 4.326 7.926 -1.6248 -0.6633 -0.3276 61LYS HB2 8212 6.573 4.264 7.776 -1.6677 1.3067 -2.0031 61LYS CG 8213 6.382 4.365 7.743 0.6135 0.5572 -0.8865 61LYS HG1 8214 6.406 4.379 7.635 5.2322 -1.7707 -0.4098 61LYS HG2 8215 6.331 4.458 7.775 -0.9879 -0.6056 0.1002 61LYS CD 8216 6.292 4.241 7.757 0.4936 -0.1891 -0.1732 61LYS HD1 8217 6.306 4.202 7.860 -3.2060 -0.4565 0.3859 61LYS HD2 8218 6.326 4.169 7.680 1.3973 -0.3438 0.3582 61LYS CE 8219 6.144 4.276 7.744 -0.6724 -0.0444 0.0399 61LYS HE1 8220 6.116 4.301 7.640 -0.3371 -3.4075 -0.9517 61LYS HE2 8221 6.099 4.358 7.804 -0.8745 -0.8463 1.0238 61LYS NZ 8222 6.064 4.158 7.779 -0.0001 -0.0626 0.0382 61LYS HZ1 8223 5.976 4.196 7.820 1.4945 1.8770 1.6232 61LYS HZ2 8224 6.107 4.083 7.837 -1.1873 -3.3215 -2.9244 61LYS HZ3 8225 6.036 4.106 7.694 -0.1668 2.0606 -1.2667 61LYS C 8226 6.698 4.447 7.958 -0.5982 0.0615 0.5520 61LYS O 8227 6.662 4.400 8.066 0.0259 -0.3595 0.4613 62LYS N 8228 6.829 4.479 7.937 0.5402 0.1431 -0.1388 62LYS HN 8229 6.869 4.481 7.846 3.4713 -0.6782 0.9874 62LYS CA 8230 6.925 4.473 8.047 0.1840 0.4072 -0.3547 62LYS HA 8231 6.900 4.403 8.125 -0.3640 1.0355 0.0473 62LYS CB 8232 7.067 4.432 7.989 -0.5933 -0.8591 0.3011 62LYS HB1 8233 7.051 4.350 7.917 -0.0563 -0.1955 -0.5982 62LYS HB2 8234 7.135 4.401 8.072 1.3190 -1.7379 -1.5101 62LYS CG 8235 7.139 4.553 7.922 0.2799 -0.7010 0.0963 62LYS HG1 8236 7.179 4.625 7.996 0.1787 0.4707 -0.9484 62LYS HG2 8237 7.065 4.600 7.853 0.4709 -0.4218 0.0825 62LYS CD 8238 7.257 4.503 7.836 -0.5807 0.4319 -0.1792 62LYS HD1 8239 7.273 4.581 7.758 0.3469 -0.2612 -0.7039 62LYS HD2 8240 7.227 4.414 7.777 -3.3084 1.1797 -0.0753 62LYS CE 8241 7.381 4.475 7.915 0.1043 0.3520 -0.2308 62LYS HE1 8242 7.451 4.421 7.848 -0.4666 -1.2687 0.4275 62LYS HE2 8243 7.383 4.406 8.002 1.1838 0.3073 -0.2679 62LYS NZ 8244 7.445 4.604 7.946 0.4535 0.2300 -0.7026 62LYS HZ1 8245 7.545 4.583 7.965 0.3428 0.0073 -0.3451 62LYS HZ2 8246 7.407 4.632 8.039 -0.5086 -1.2631 -0.6110 62LYS HZ3 8247 7.436 4.673 7.869 0.3433 1.6241 0.5176 62LYS C 8248 6.926 4.616 8.105 -0.7898 -0.1264 0.3055 62LYS O 8249 6.989 4.641 8.216 -0.4362 -0.5582 0.0796 63ASN N 8250 6.852 4.717 8.055 -0.3988 0.1768 0.1045 63ASN HN 8251 6.803 4.688 7.973 -2.0224 -0.7307 1.3309 63ASN CA 8252 6.849 4.852 8.102 0.9373 -0.2036 0.2704 63ASN HA 8253 6.938 4.866 8.161 2.1145 -1.9924 -0.9713 63ASN CB 8254 6.839 4.951 7.985 0.2647 0.2441 -0.3736 63ASN HB1 8255 6.735 4.957 7.946 -0.7950 -1.5692 1.8769 63ASN HB2 8256 6.908 4.907 7.911 2.3050 -0.1049 1.6096 63ASN CG 8257 6.906 5.081 8.029 0.7918 -0.3200 0.2079 63ASN OD1 8258 6.933 5.114 8.142 0.1178 0.4151 -0.0425 63ASN ND2 8259 6.933 5.172 7.930 -0.4584 -0.1706 0.1315 63ASN HD21 8260 6.961 5.261 7.965 -1.2710 -0.5785 1.9446 63ASN HD22 8261 6.944 5.142 7.835 0.8478 1.3607 -0.2325 63ASN C 8262 6.732 4.873 8.190 0.5140 0.2854 -0.9733 63ASN O 8263 6.627 4.836 8.154 -0.1569 -0.6237 0.0187 64GLN N 8264 6.754 4.934 8.313 0.3019 0.0564 -0.4025 64GLN HN 8265 6.844 4.954 8.351 0.7130 2.2308 -2.2278 64GLN CA 8266 6.646 4.956 8.409 -0.0290 0.5093 0.1893 64GLN HA 8267 6.557 4.896 8.400 1.0413 -1.3890 1.4006 64GLN CB 8268 6.688 4.912 8.553 -0.0274 0.3010 -0.5125 64GLN HB1 8269 6.606 4.919 8.628 0.6121 -3.5779 0.7827 64GLN HB2 8270 6.771 4.976 8.592 0.4893 0.1820 -1.3848 64GLN CG 8271 6.724 4.757 8.555 -0.4507 1.1471 0.0046 64GLN HG1 8272 6.717 4.718 8.659 -2.1395 0.4094 -0.3683 64GLN HG2 8273 6.824 4.740 8.510 0.4907 -0.2095 2.4019 64GLN CD 8274 6.629 4.661 8.476 0.3321 -0.1722 -0.2758 64GLN OE1 8275 6.508 4.677 8.474 -0.1122 0.2634 0.7827 64GLN NE2 8276 6.691 4.565 8.402 0.0879 0.1992 0.2389 64GLN HE21 8277 6.641 4.496 8.350 1.4484 -0.2748 -0.4718 64GLN HE22 8278 6.790 4.558 8.415 -0.2650 -1.5879 2.4956 64GLN C 8279 6.613 5.093 8.425 -0.0046 0.3466 0.3008 64GLN O 8280 6.530 5.129 8.511 -0.0720 0.3870 -0.2699 65ASP N 8281 6.683 5.187 8.355 0.1807 -0.7908 0.1736 65ASP HN 8282 6.749 5.149 8.290 -0.9652 0.8027 -2.0620 65ASP CA 8283 6.671 5.327 8.371 -0.3828 0.2901 -0.3453 65ASP HA 8284 6.675 5.349 8.477 0.8109 -0.3272 -0.2531 65ASP CB 8285 6.802 5.395 8.327 0.2536 0.4671 0.5215 65ASP HB1 8286 6.822 5.370 8.220 1.5894 -1.0898 1.0908 65ASP HB2 8287 6.877 5.339 8.387 -0.7021 -2.8380 -1.0846 65ASP CG 8288 6.800 5.539 8.355 0.1515 0.5411 0.6090 65ASP OD1 8289 6.720 5.590 8.437 0.2591 -0.3879 0.3862 65ASP OD2 8290 6.888 5.607 8.301 0.2493 0.2564 -0.3298 65ASP C 8291 6.540 5.363 8.297 -0.1341 -0.4843 -0.4416 65ASP O 8292 6.526 5.341 8.181 -0.0405 0.0548 0.0239 66ALA N 8293 6.444 5.425 8.367 -0.2368 0.3955 -0.7269 66ALA HN 8294 6.461 5.447 8.462 0.2068 2.1944 -1.1997 66ALA CA 8295 6.308 5.462 8.322 -0.6937 -0.0377 0.4033 66ALA HA 8296 6.271 5.380 8.263 -2.1031 1.7874 -1.4428 66ALA CB 8297 6.213 5.483 8.435 -0.0412 0.2867 -1.1483 66ALA HB1 8298 6.217 5.391 8.498 0.0755 -0.6062 -2.4281 66ALA HB2 8299 6.109 5.489 8.395 -0.7474 -3.1890 -0.2420 66ALA HB3 8300 6.235 5.572 8.498 1.4317 -1.4287 0.9586 66ALA C 8301 6.320 5.583 8.230 -0.4080 -0.6769 0.0694 66ALA O 8302 6.347 5.695 8.281 0.3322 0.1622 0.2942 67CYS N 8303 6.300 5.559 8.095 -0.6371 -0.6153 0.3982 67CYS HN 8304 6.281 5.471 8.052 -1.8053 0.2494 -0.9704 67CYS CA 8305 6.324 5.650 7.989 -0.1068 -0.0965 0.3155 67CYS HA 8306 6.287 5.600 7.900 0.6713 -0.4496 0.1893 67CYS CB 8307 6.243 5.776 8.005 0.2296 0.6949 -0.0395 67CYS HB1 8308 6.291 5.846 8.077 2.2885 -1.1206 0.4826 67CYS HB2 8309 6.142 5.762 8.048 0.4772 -2.5152 -0.2730 67CYS SG 8310 6.207 5.875 7.850 0.0657 -0.1810 -0.1401 67CYS HG1 8311 6.125 5.797 7.780 0.6026 0.5329 -1.5882 67CYS C 8312 6.477 5.666 7.958 0.1210 -0.7214 0.4078 67CYS O 8313 6.505 5.761 7.889 -0.4100 -0.5856 -0.7345 68GLY N 8314 6.561 5.572 8.000 -0.4154 0.4195 -0.3292 68GLY HN 8315 6.524 5.500 8.058 -0.8508 0.7977 -0.1357 68GLY CA 8316 6.701 5.574 7.973 -0.3055 0.1940 -0.5209 68GLY HA1 8317 6.754 5.512 8.045 -1.6757 -0.0806 0.2960 68GLY HA2 8318 6.741 5.673 7.962 2.4958 -0.9478 -1.5649 68GLY C 8319 6.736 5.502 7.845 0.5806 -0.0555 0.0184 68GLY O 8320 6.824 5.545 7.773 -0.6069 -0.0705 0.5584 69GLY N 8321 6.665 5.394 7.812 -0.3293 0.1270 0.2572 69GLY HN 8322 6.587 5.371 7.870 0.5192 2.0747 2.2915 69GLY CA 8323 6.686 5.327 7.689 0.4501 -0.1021 -0.1817 69GLY HA1 8324 6.648 5.226 7.699 0.8034 -0.1897 0.3232 69GLY HA2 8325 6.790 5.339 7.659 1.1058 -1.4777 1.3861 69GLY C 8326 6.589 5.372 7.580 -0.2050 0.3307 0.5554 69GLY O 8327 6.532 5.483 7.586 0.1848 0.5024 0.4739 70VAL N 8328 6.566 5.290 7.470 -0.0309 0.1048 0.2040 70VAL HN 8329 6.612 5.201 7.464 -0.5655 -0.1718 0.1797 70VAL CA 8330 6.482 5.325 7.355 -0.2903 0.0267 1.1823 70VAL HA 8331 6.474 5.431 7.335 -2.9877 -0.1982 0.7601 70VAL CB 8332 6.531 5.252 7.224 -0.4304 -0.4544 -0.4916 70VAL HB 8333 6.471 5.293 7.140 -1.9598 -1.5375 0.0209 70VAL CG1 8334 6.685 5.250 7.205 0.2507 -0.4279 -0.1196 70VAL HG11 8335 6.727 5.353 7.207 -4.6790 1.8840 0.4611 70VAL HG12 8336 6.723 5.214 7.107 2.7414 0.7819 0.3143 70VAL HG13 8337 6.732 5.187 7.283 -0.0567 0.7871 1.0842 70VAL CG2 8338 6.492 5.104 7.236 0.7884 0.4482 -0.0408 70VAL HG21 8339 6.515 5.035 7.151 -2.8643 0.9941 -1.6776 70VAL HG22 8340 6.382 5.090 7.248 1.0887 -0.6939 1.6145 70VAL HG23 8341 6.528 5.069 7.335 0.0040 1.3726 0.5893 70VAL C 8342 6.331 5.304 7.372 -0.8992 -0.6919 0.0872 70VAL O 8343 6.257 5.333 7.278 -0.5658 0.3556 0.1170 71GLY N 8344 6.286 5.255 7.484 0.0706 0.8272 0.6577 71GLY HN 8345 6.353 5.230 7.553 0.2747 -0.9484 -0.1119 71GLY CA 8346 6.143 5.219 7.502 -0.8103 0.4300 0.3888 71GLY HA1 8347 6.080 5.303 7.477 -1.6998 0.3097 2.0773 71GLY HA2 8348 6.116 5.204 7.605 -2.3259 2.1617 0.3043 71GLY C 8349 6.081 5.112 7.413 0.2383 -0.3003 0.1820 71GLY O 8350 6.152 5.059 7.327 -0.3776 -0.7904 0.2050 72LEU N 8351 5.954 5.071 7.439 0.2077 -0.0447 0.2487 72LEU HN 8352 5.899 5.117 7.508 1.5668 0.8657 0.7802 72LEU CA 8353 5.901 4.955 7.370 0.9770 -0.7046 0.0238 72LEU HA 8354 5.979 4.881 7.369 0.6384 -1.1008 1.1724 72LEU CB 8355 5.782 4.900 7.456 0.6925 0.3987 -1.1621 72LEU HB1 8356 5.709 4.983 7.466 0.7068 0.3443 -0.6020 72LEU HB2 8357 5.830 4.881 7.554 -0.2327 4.2730 0.2160 72LEU CG 8358 5.708 4.767 7.396 -0.2284 -0.5816 -0.3750 72LEU HG 8359 5.654 4.806 7.307 2.0910 1.3019 -1.0506 72LEU CD1 8360 5.786 4.638 7.364 -0.3387 -0.0478 0.2358 72LEU HD11 8361 5.726 4.545 7.355 2.4918 -1.9890 0.2699 72LEU HD12 8362 5.853 4.624 7.451 -0.0429 -1.6726 -0.2203 72LEU HD13 8363 5.844 4.658 7.271 -0.7463 0.9150 0.1722 72LEU CD2 8364 5.592 4.719 7.488 -0.0177 0.0056 0.7046 72LEU HD21 8365 5.516 4.799 7.497 0.5359 0.6171 0.1554 72LEU HD22 8366 5.622 4.682 7.588 -0.0711 -1.6485 0.1412 72LEU HD23 8367 5.551 4.630 7.436 3.1921 -0.7871 -0.7505 72LEU C 8368 5.854 4.999 7.229 0.0100 -0.3774 0.1242 72LEU O 8369 5.855 4.916 7.138 0.7346 0.2651 0.0802 73LEU N 8370 5.819 5.126 7.207 -0.0282 -0.4097 0.1080 73LEU HN 8371 5.801 5.184 7.286 0.0917 -0.7685 0.4017 73LEU CA 8372 5.798 5.184 7.073 -0.2794 -0.0525 -0.3632 73LEU HA 8373 5.709 5.145 7.025 -0.3855 0.4102 -0.5498 73LEU CB 8374 5.759 5.335 7.081 -0.0928 0.4488 -0.2190 73LEU HB1 8375 5.846 5.396 7.113 -0.0878 -0.3072 1.2666 73LEU HB2 8376 5.679 5.348 7.157 -0.9361 -1.1062 -0.7988 73LEU CG 8377 5.709 5.415 6.958 0.1014 0.1980 -0.1201 73LEU HG 8378 5.773 5.397 6.869 0.3690 0.7700 -0.0461 73LEU CD1 8379 5.575 5.356 6.903 -0.2356 0.0091 -0.2045 73LEU HD11 8380 5.536 5.406 6.812 -0.5531 2.5042 1.2023 73LEU HD12 8381 5.495 5.381 6.977 0.3508 0.7580 0.1860 73LEU HD13 8382 5.576 5.246 6.885 -0.3630 0.1003 -0.7966 73LEU CD2 8383 5.687 5.560 6.982 0.3759 -0.9468 -0.2784 73LEU HD21 8384 5.777 5.620 7.007 -0.7821 0.1184 1.5553 73LEU HD22 8385 5.626 5.570 7.074 0.1444 -0.6047 -0.4673 73LEU HD23 8386 5.641 5.619 6.900 0.5043 -0.9350 -0.3429 73LEU C 8387 5.928 5.171 6.983 0.2413 0.3417 0.6075 73LEU O 8388 5.913 5.149 6.862 0.1587 0.0356 -0.2703 74GLY N 8389 6.044 5.183 7.041 -0.3550 0.3080 -0.1427 74GLY HN 8390 6.047 5.216 7.135 0.0497 0.9062 -0.3631 74GLY CA 8391 6.174 5.138 6.986 -0.1761 0.3128 0.3956 74GLY HA1 8392 6.251 5.148 7.061 -0.8635 -1.5330 1.4127 74GLY HA2 8393 6.198 5.192 6.895 0.6477 -0.4079 0.1762 74GLY C 8394 6.188 4.993 6.943 0.2041 0.4930 -0.2394 74GLY O 8395 6.230 4.956 6.834 -0.1399 0.5409 -0.0672 75ILE N 8396 6.158 4.905 7.033 0.3454 0.1714 0.1794 75ILE HN 8397 6.125 4.930 7.124 -0.6946 -0.5507 0.0180 75ILE CA 8398 6.153 4.769 6.995 -0.4207 -0.2850 0.1072 75ILE HA 8399 6.252 4.739 6.962 0.0296 0.6666 0.5575 75ILE CB 8400 6.116 4.690 7.131 0.5645 -0.0080 -0.4208 75ILE HB 8401 6.026 4.743 7.169 0.7999 -0.2869 0.5615 75ILE CG2 8402 6.080 4.543 7.104 -0.4290 0.2692 0.3532 75ILE HG21 8403 6.175 4.491 7.076 0.3597 -0.1001 3.3951 75ILE HG22 8404 6.020 4.526 7.012 0.5943 1.3104 -0.5380 75ILE HG23 8405 6.046 4.494 7.198 0.9340 0.2592 0.8725 75ILE CG1 8406 6.225 4.704 7.253 -0.3691 -1.2417 -0.1206 75ILE HG11 8407 6.272 4.805 7.257 -1.4630 -0.7135 -0.0775 75ILE HG12 8408 6.307 4.637 7.221 1.3151 0.5502 0.2508 75ILE CD 8409 6.180 4.663 7.393 -0.0962 0.6345 0.1443 75ILE HD1 8410 6.114 4.574 7.380 1.0163 0.0117 -1.7331 75ILE HD2 8411 6.119 4.737 7.448 -0.2399 1.1899 -0.7532 75ILE HD3 8412 6.262 4.624 7.457 1.4473 0.5445 -1.8050 75ILE C 8413 6.057 4.729 6.883 0.0619 -0.2092 -0.5857 75ILE O 8414 6.093 4.653 6.798 -0.1725 0.0708 0.4884 76ALA N 8415 5.935 4.797 6.883 0.0851 0.6068 0.1037 76ALA HN 8416 5.913 4.861 6.956 -1.6728 0.9580 -0.6854 76ALA CA 8417 5.841 4.782 6.774 -0.9444 -0.0173 0.1320 76ALA HA 8418 5.829 4.675 6.770 -0.1493 -0.0959 -0.2390 76ALA CB 8419 5.703 4.848 6.805 -0.1499 -0.4907 -0.4885 76ALA HB1 8420 5.725 4.957 6.798 0.5603 -0.4861 1.2248 76ALA HB2 8421 5.643 4.812 6.891 -0.5966 0.0862 -0.5468 76ALA HB3 8422 5.620 4.827 6.734 -2.4121 0.5741 1.6857 76ALA C 8423 5.904 4.830 6.639 -0.2410 -0.6298 0.4033 76ALA O 8424 5.905 4.764 6.539 -0.2030 0.7194 0.4558 77TRP N 8425 5.958 4.956 6.642 0.3063 -0.3998 -0.6717 77TRP HN 8426 5.941 5.011 6.723 1.3337 -1.7256 0.5103 77TRP CA 8427 6.028 5.019 6.533 0.2941 -0.2431 -0.2646 77TRP HA 8428 5.965 5.048 6.450 -2.0101 -1.4630 0.9643 77TRP CB 8429 6.069 5.167 6.574 -0.2010 0.4854 0.5624 77TRP HB1 8430 6.172 5.179 6.534 -0.7383 -1.4186 -1.5693 77TRP HB2 8431 6.082 5.171 6.685 -1.9835 3.1359 0.7470 77TRP CG 8432 5.992 5.284 6.527 0.6583 -0.0905 0.6920 77TRP CD1 8433 5.933 5.375 6.609 -0.0910 -0.1588 0.5574 77TRP HD1 8434 5.940 5.373 6.717 1.9302 1.1264 0.5022 77TRP NE1 8435 5.854 5.456 6.532 -0.7461 -0.1329 0.8462 77TRP HE1 8436 5.803 5.536 6.555 -1.2226 -0.1088 -0.2239 77TRP CE2 8437 5.881 5.431 6.396 -0.2717 -0.2020 0.3571 77TRP CD2 8438 5.966 5.320 6.385 -0.5431 -0.1431 0.0487 77TRP CE3 8439 6.009 5.273 6.266 -0.4048 0.2384 -0.0290 77TRP HE3 8440 6.081 5.193 6.259 -0.2769 -0.0404 3.0915 77TRP CZ3 8441 5.952 5.326 6.152 0.1423 -0.1759 -0.5623 77TRP HZ3 8442 5.970 5.294 6.050 -0.0764 -1.6857 -0.1400 77TRP CZ2 8443 5.836 5.491 6.283 -0.2855 0.6577 0.4880 77TRP HZ2 8444 5.767 5.574 6.283 -0.6921 0.3885 -1.6301 77TRP CH2 8445 5.866 5.434 6.160 -0.2385 0.0982 0.2411 77TRP HH2 8446 5.816 5.478 6.076 0.6585 0.3491 -0.1706 77TRP C 8447 6.143 4.933 6.490 -0.2652 0.4470 0.7050 77TRP O 8448 6.165 4.927 6.367 0.8004 0.0274 -0.6440 78ALA N 8449 6.214 4.862 6.576 -0.3433 -0.2626 0.0802 78ALA HN 8450 6.194 4.858 6.673 0.2811 -1.7398 0.1652 78ALA CA 8451 6.330 4.790 6.536 0.1127 0.4005 -0.7618 78ALA HA 8452 6.392 4.871 6.503 2.1960 -0.3857 1.0203 78ALA CB 8453 6.391 4.735 6.662 0.2608 -0.1980 -0.8813 78ALA HB1 8454 6.420 4.822 6.724 -0.9029 0.1253 -0.7718 78ALA HB2 8455 6.492 4.690 6.647 1.0426 0.8247 0.9490 78ALA HB3 8456 6.319 4.670 6.717 -1.2733 2.2750 0.1679 78ALA C 8457 6.307 4.672 6.440 -0.3748 -0.0774 0.2297 78ALA O 8458 6.384 4.646 6.345 0.5700 0.0071 0.1093 79PHE N 8459 6.197 4.602 6.458 1.1308 0.2223 0.3524 79PHE HN 8460 6.138 4.611 6.539 0.7680 0.9487 0.0142 79PHE CA 8461 6.151 4.501 6.359 0.5252 0.4198 -0.8616 79PHE HA 8462 6.234 4.436 6.336 -0.4673 -0.6764 -1.5277 79PHE CB 8463 6.037 4.411 6.422 -0.0387 -0.3484 0.1326 79PHE HB1 8464 5.996 4.337 6.350 -0.2272 -1.0375 0.9318 79PHE HB2 8465 5.944 4.467 6.446 1.0379 1.7216 -0.2359 79PHE CG 8466 6.076 4.333 6.540 0.1125 0.3682 0.3127 79PHE CD1 8467 6.139 4.207 6.532 0.1839 0.5963 0.0876 79PHE HD1 8468 6.154 4.170 6.431 -1.5892 0.4791 -0.1554 79PHE CE1 8469 6.173 4.136 6.650 -0.2259 -0.2638 -0.0100 79PHE HE1 8470 6.237 4.050 6.641 1.6787 0.7690 2.3041 79PHE CZ 8471 6.139 4.190 6.774 -0.6168 -0.2395 -0.4236 79PHE HZ 8472 6.171 4.141 6.865 -0.4924 0.4673 -0.0748 79PHE CD2 8473 6.057 4.388 6.668 0.0450 0.0453 -0.2274 79PHE HD2 8474 6.001 4.480 6.672 -0.9140 -0.5208 -0.2750 79PHE CE2 8475 6.070 4.311 6.784 -0.7734 -0.2617 0.1780 79PHE HE2 8476 6.047 4.361 6.877 0.3412 -0.2020 0.4383 79PHE C 8477 6.110 4.564 6.226 0.2553 0.1728 -0.3204 79PHE O 8478 6.158 4.523 6.121 -0.2768 0.3800 0.7481 80GLY N 8479 6.028 4.665 6.226 -0.2991 -1.0792 0.3938 80GLY HN 8480 5.995 4.714 6.306 -1.2862 1.9829 -1.6939 80GLY CA 8481 5.985 4.740 6.104 0.0754 0.2514 -0.6074 80GLY HA1 8482 5.933 4.830 6.133 0.7436 0.5272 -0.2351 80GLY HA2 8483 5.934 4.674 6.037 0.6214 -1.3900 0.5234 80GLY C 8484 6.096 4.798 6.020 0.1140 0.1498 0.3252 80GLY O 8485 6.107 4.781 5.898 0.1710 -0.0792 -0.1498 81GLY N 8486 6.187 4.870 6.080 0.1959 0.0925 -0.6509 81GLY HN 8487 6.185 4.880 6.180 -1.7554 -3.4597 -0.1578 81GLY CA 8488 6.288 4.927 6.000 0.7365 0.2560 -0.3075 81GLY HA1 8489 6.347 4.996 6.058 -0.7454 0.0392 1.5595 81GLY HA2 8490 6.242 4.986 5.922 1.9813 -0.5635 -1.7425 81GLY C 8491 6.387 4.834 5.930 0.1373 0.1747 0.0409 81GLY O 8492 6.439 4.859 5.826 -0.3636 0.1870 0.8794 82MET N 8493 6.421 4.722 5.997 0.0768 0.6008 -0.2930 82MET HN 8494 6.379 4.702 6.085 0.2676 -1.4142 -0.6074 82MET CA 8495 6.503 4.609 5.952 0.7452 -0.5587 0.1217 82MET HA 8496 6.587 4.660 5.906 -0.1142 -0.1817 -1.0546 82MET CB 8497 6.548 4.506 6.066 -0.0174 -0.8425 0.3680 82MET HB1 8498 6.593 4.418 6.014 0.4407 1.0348 -2.6455 82MET HB2 8499 6.471 4.468 6.136 0.2513 2.0847 2.4230 82MET CG 8500 6.657 4.572 6.150 0.1760 -0.0749 1.1888 82MET HG1 8501 6.701 4.482 6.198 0.8441 -1.6342 -2.0656 82MET HG2 8502 6.604 4.648 6.212 0.0680 1.0453 -0.2327 82MET SD 8503 6.801 4.640 6.071 -0.7333 -0.0150 0.4103 82MET CE 8504 6.827 4.502 5.950 -0.6258 -0.2151 -0.3696 82MET HE1 8505 6.843 4.405 6.003 -1.5359 -0.0119 0.2917 82MET HE2 8506 6.910 4.532 5.882 0.9285 -0.6518 1.2350 82MET HE3 8507 6.733 4.493 5.893 -1.1095 -1.3986 0.5555 82MET C 8508 6.437 4.541 5.827 -0.2910 0.6640 0.4135 82MET O 8509 6.512 4.520 5.730 0.4028 -0.2990 0.0870 83ILE N 8510 6.304 4.512 5.822 0.3965 -0.1731 -0.1792 83ILE HN 8511 6.247 4.524 5.903 1.9722 1.0573 0.8020 83ILE CA 8512 6.227 4.460 5.706 -0.6528 -0.7730 -0.6517 83ILE HA 8513 6.286 4.374 5.680 2.8715 1.5973 -1.2602 83ILE CB 8514 6.086 4.421 5.752 -0.9378 -0.0622 0.7999 83ILE HB 8515 6.045 4.517 5.789 1.1354 1.4273 -0.5349 83ILE CG2 8516 6.006 4.388 5.619 -0.2519 -0.6429 0.0395 83ILE HG21 8517 5.911 4.340 5.652 0.5857 -1.8497 0.7521 83ILE HG22 8518 6.066 4.324 5.552 -0.3709 -1.7292 0.9388 83ILE HG23 8519 5.988 4.486 5.570 0.5923 -0.6110 -0.2175 83ILE CG1 8520 6.080 4.316 5.858 0.2156 0.1315 -0.3140 83ILE HG11 8521 5.977 4.295 5.893 1.3449 -2.8693 1.6165 83ILE HG12 8522 6.134 4.362 5.943 1.7528 2.7052 -2.5115 83ILE CD 8523 6.145 4.183 5.813 0.6241 0.3108 0.3702 83ILE HD1 8524 6.107 4.148 5.714 3.2915 0.8624 -0.9461 83ILE HD2 8525 6.121 4.109 5.892 -1.4042 0.3863 -0.1170 83ILE HD3 8526 6.255 4.177 5.802 0.3755 -1.5691 -2.0548 83ILE C 8527 6.235 4.551 5.589 -0.1130 -0.1574 -1.1329 83ILE O 8528 6.245 4.501 5.477 -0.1242 0.1095 0.3902 84PHE N 8529 6.230 4.687 5.610 -1.0678 0.1097 -0.0031 84PHE HN 8530 6.215 4.714 5.705 0.8051 -0.9371 0.6350 84PHE CA 8531 6.248 4.783 5.505 0.1052 0.0996 -0.2625 84PHE HA 8532 6.181 4.751 5.426 -0.1725 -0.3629 0.1500 84PHE CB 8533 6.205 4.927 5.563 -0.6782 0.3326 -0.9260 84PHE HB1 8534 6.260 4.934 5.659 -0.9632 -1.3019 -0.6057 84PHE HB2 8535 6.097 4.938 5.585 -0.4335 1.3381 -0.1589 84PHE CG 8536 6.247 5.051 5.483 0.1497 0.4394 -0.2300 84PHE CD1 8537 6.175 5.092 5.371 -0.3592 0.6554 1.2421 84PHE HD1 8538 6.092 5.030 5.339 1.1065 -0.1051 -1.3892 84PHE CE1 8539 6.215 5.196 5.285 0.4988 0.9915 0.1069 84PHE HE1 8540 6.149 5.229 5.206 0.3500 -2.1676 -1.2141 84PHE CZ 8541 6.334 5.268 5.316 0.2987 -0.2710 0.5124 84PHE HZ 8542 6.362 5.354 5.256 -0.7477 0.0543 0.4829 84PHE CD2 8543 6.361 5.121 5.507 0.1261 0.0969 0.1375 84PHE HD2 8544 6.420 5.081 5.587 -1.0457 1.4324 1.7582 84PHE CE2 8545 6.409 5.224 5.431 -0.9154 0.2649 0.0687 84PHE HE2 8546 6.485 5.293 5.465 -2.0875 1.9048 -0.4780 84PHE C 8547 6.387 4.784 5.438 0.2644 0.5173 1.1693 84PHE O 8548 6.398 4.765 5.317 -0.3495 0.3325 -0.3417 85ILE N 8549 6.490 4.790 5.520 0.2767 0.7831 0.1255 85ILE HN 8550 6.478 4.810 5.617 1.1402 -0.5192 0.5264 85ILE CA 8551 6.631 4.784 5.473 1.0401 -0.2177 1.0201 85ILE HA 8552 6.633 4.867 5.404 -1.1804 -1.6626 -0.9231 85ILE CB 8553 6.729 4.802 5.588 -0.1765 0.5434 0.0804 85ILE HB 8554 6.699 4.720 5.657 -0.2852 0.6337 0.1405 85ILE CG2 8555 6.867 4.773 5.530 -0.2276 0.3933 -0.5815 85ILE HG21 8556 6.950 4.791 5.602 0.0296 1.4054 -1.1028 85ILE HG22 8557 6.895 4.833 5.440 1.5632 -2.7733 -2.3397 85ILE HG23 8558 6.901 4.673 5.497 0.0547 0.1321 0.4940 85ILE CG1 8559 6.720 4.937 5.665 0.4561 -0.6510 0.2976 85ILE HG11 8560 6.613 4.967 5.661 0.7526 0.5746 1.2875 85ILE HG12 8561 6.771 5.023 5.616 1.5401 -0.5438 1.5662 85ILE CD 8562 6.746 4.919 5.813 -0.1914 -0.1696 0.4206 85ILE HD1 8563 6.723 4.997 5.889 2.2189 -0.8005 1.9191 85ILE HD2 8564 6.854 4.894 5.816 -0.7669 -3.2170 -0.8713 85ILE HD3 8565 6.691 4.833 5.858 -0.9713 0.6763 1.1314 85ILE C 8566 6.653 4.659 5.396 0.1431 0.2012 -0.2505 85ILE O 8567 6.706 4.654 5.283 0.2719 0.3096 -0.5252 86LEU N 8568 6.616 4.549 5.460 0.5565 -0.5652 -0.5092 86LEU HN 8569 6.561 4.554 5.543 0.5214 1.4206 -0.6113 86LEU CA 8570 6.660 4.415 5.414 -0.1309 -0.7170 -0.5830 86LEU HA 8571 6.765 4.413 5.390 0.5935 0.3027 2.0722 86LEU CB 8572 6.675 4.308 5.521 0.2589 -0.1472 -1.1532 86LEU HB1 8573 6.681 4.204 5.481 1.8444 -1.3963 1.9895 86LEU HB2 8574 6.593 4.317 5.595 0.5915 0.5632 -0.8658 86LEU CG 8575 6.796 4.327 5.618 0.3169 0.4662 0.5496 86LEU HG 8576 6.788 4.433 5.651 -0.8393 -0.1037 2.2215 86LEU CD1 8577 6.779 4.251 5.751 -0.1811 0.6130 0.0742 86LEU HD11 8578 6.752 4.145 5.733 1.5335 0.3156 -1.0847 86LEU HD12 8579 6.700 4.306 5.805 -1.1893 0.7806 -1.5068 86LEU HD13 8580 6.868 4.265 5.817 -0.4405 0.8640 0.3731 86LEU CD2 8581 6.932 4.309 5.550 -0.0657 0.3326 -0.2890 86LEU HD21 8582 6.931 4.340 5.444 -1.9443 1.0827 -0.0848 86LEU HD22 8583 6.971 4.205 5.557 -1.5362 -0.4446 -2.7124 86LEU HD23 8584 7.006 4.367 5.610 -1.1779 1.0298 0.4318 86LEU C 8585 6.592 4.364 5.286 -0.1011 -0.3980 -0.2065 86LEU O 8586 6.651 4.298 5.199 0.5317 -0.1227 -0.9681 87VAL N 8587 6.463 4.396 5.266 -0.5385 0.3833 -0.6751 87VAL HN 8588 6.419 4.435 5.346 -0.1240 -0.5236 0.0138 87VAL CA 8589 6.387 4.377 5.142 0.5258 -0.3544 0.0365 87VAL HA 8590 6.394 4.275 5.106 2.6457 -0.0896 -0.4183 87VAL CB 8591 6.231 4.384 5.165 0.2463 0.6591 0.0352 87VAL HB 8592 6.217 4.470 5.234 0.3027 0.2273 0.5943 87VAL CG1 8593 6.156 4.406 5.033 -0.3791 0.0946 0.0682 87VAL HG11 8594 6.202 4.469 4.953 -1.0684 2.1589 1.2162 87VAL HG12 8595 6.057 4.442 5.069 -0.0862 1.7713 -0.7012 87VAL HG13 8596 6.131 4.312 4.980 0.6895 -0.4182 0.4634 87VAL CG2 8597 6.194 4.268 5.257 0.1072 -0.4795 -0.0231 87VAL HG21 8598 6.204 4.169 5.207 -0.3258 -1.0828 1.0429 87VAL HG22 8599 6.087 4.281 5.285 0.1197 1.8149 -0.8469 87VAL HG23 8600 6.252 4.257 5.351 -1.4135 -1.3175 0.8768 87VAL C 8601 6.431 4.463 5.021 -0.1568 -0.7092 -0.6486 87VAL O 8602 6.434 4.414 4.914 0.5737 -0.1607 0.4571 88TYR N 8603 6.463 4.593 5.044 -0.3617 0.0411 -0.1747 88TYR HN 8604 6.457 4.626 5.138 1.0037 -1.7609 0.6046 88TYR CA 8605 6.536 4.673 4.943 -0.0090 -0.7067 -0.2744 88TYR HA 8606 6.465 4.677 4.861 -0.1653 0.0702 -0.1027 88TYR CB 8607 6.562 4.813 5.003 0.1666 -0.3545 -0.8033 88TYR HB1 8608 6.631 4.799 5.089 1.1326 0.2730 -1.4489 88TYR HB2 8609 6.468 4.865 5.031 0.5271 -0.4771 0.7684 88TYR CG 8610 6.641 4.907 4.917 -0.0604 -0.3199 0.3229 88TYR CD1 8611 6.577 4.961 4.799 -0.1931 0.1343 0.2227 88TYR HD1 8612 6.483 4.914 4.773 -0.1261 -2.1777 3.6187 88TYR CE1 8613 6.647 5.053 4.721 0.3758 -0.8670 -0.3521 88TYR HE1 8614 6.599 5.099 4.636 -1.2948 -1.2132 0.3571 88TYR CZ 8615 6.774 5.103 4.767 -0.4385 0.1473 0.2060 88TYR OH 8616 6.849 5.199 4.690 0.5253 -0.6173 0.1422 88TYR HH 8617 6.793 5.234 4.620 -0.1517 -0.4419 0.7649 88TYR CD2 8618 6.765 4.960 4.957 0.1235 0.3791 0.5883 88TYR HD2 8619 6.796 4.929 5.055 -1.3264 0.4501 1.1003 88TYR CE2 8620 6.840 5.051 4.878 0.0879 -0.0299 0.4058 88TYR HE2 8621 6.936 5.082 4.915 -0.3831 -0.0357 1.6766 88TYR C 8622 6.667 4.611 4.893 -1.3275 0.3069 -0.1331 88TYR O 8623 6.693 4.608 4.771 0.6028 0.1256 0.1928 89CYS N 8624 6.751 4.559 4.989 -0.1928 0.1540 -0.2617 89CYS HN 8625 6.731 4.580 5.084 0.7114 0.5680 -0.1549 89CYS CA 8626 6.872 4.490 4.956 1.0122 -0.8213 -0.7755 89CYS HA 8627 6.926 4.551 4.885 -0.1768 0.8931 -0.2682 89CYS CB 8628 6.963 4.448 5.073 -0.0454 -0.1343 -1.1028 89CYS HB1 8629 7.058 4.393 5.055 0.5751 0.9832 -1.3242 89CYS HB2 8630 6.913 4.381 5.146 1.3343 1.3157 1.3220 89CYS SG 8631 7.013 4.592 5.172 -0.1397 -0.0156 -0.0223 89CYS HG1 8632 6.901 4.659 5.195 0.6409 2.4832 -2.7938 89CYS C 8633 6.842 4.365 4.877 -0.2675 -0.6319 0.0926 89CYS O 8634 6.909 4.332 4.779 -0.2297 0.1198 0.5657 90THR N 8635 6.737 4.292 4.921 0.5300 -0.0126 -0.6810 90THR HN 8636 6.690 4.309 5.007 0.0407 -1.4600 -0.6339 90THR CA 8637 6.717 4.150 4.876 -0.0043 -0.3710 -0.2396 90THR HA 8638 6.809 4.109 4.838 0.4463 0.8282 -0.4922 90THR CB 8639 6.683 4.048 4.983 0.4184 0.0338 -0.0252 90THR HB 8640 6.659 3.951 4.934 -1.6913 -0.5570 1.9897 90THR OG1 8641 6.567 4.091 5.057 0.2567 -0.4131 0.3382 90THR HG1 8642 6.599 4.158 5.118 -0.5529 -0.2419 0.5890 90THR CG2 8643 6.801 4.038 5.083 0.4948 -0.2325 0.3526 90THR HG21 8644 6.836 4.135 5.125 -0.0568 1.4771 -2.8314 90THR HG22 8645 6.886 4.002 5.020 0.0230 0.5811 -0.7922 90THR HG23 8646 6.777 3.957 5.155 0.4043 1.0170 1.7553 90THR C 8647 6.623 4.138 4.750 -0.3097 -0.3284 -0.3804 90THR O 8648 6.628 4.042 4.676 -0.0448 -0.2133 -0.1745 91ALA N 8649 6.537 4.237 4.716 0.7940 -0.4319 0.2508 91ALA HN 8650 6.518 4.315 4.776 0.5123 1.3207 -1.9922 91ALA CA 8651 6.439 4.226 4.606 0.1347 -0.3508 -0.4938 91ALA HA 8652 6.378 4.143 4.639 0.8191 -0.2738 1.0293 91ALA CB 8653 6.344 4.344 4.586 -0.3053 0.3816 -0.0282 91ALA HB1 8654 6.407 4.435 4.585 0.1286 0.0761 -0.5827 91ALA HB2 8655 6.279 4.338 4.676 -0.8023 -2.8305 -0.5073 91ALA HB3 8656 6.288 4.336 4.491 -1.1580 -0.7273 0.5420 91ALA C 8657 6.505 4.193 4.464 -0.3319 -0.0678 0.1628 91ALA O 8658 6.441 4.108 4.402 -0.4139 -0.1750 -0.0389 92GLY N 8659 6.621 4.247 4.425 -0.4184 0.0606 0.3102 92GLY HN 8660 6.668 4.321 4.472 -0.4653 1.2581 -1.4313 92GLY CA 8661 6.671 4.206 4.296 0.3577 -0.4710 0.3571 92GLY HA1 8662 6.751 4.274 4.270 -0.0494 -0.1148 0.0181 92GLY HA2 8663 6.591 4.207 4.223 -0.0562 0.4426 0.8152 92GLY C 8664 6.744 4.074 4.287 0.5913 -0.0972 0.5774 92GLY O 8665 6.773 4.028 4.178 -0.3584 -1.0418 -0.1121 93ILE N 8666 6.769 4.011 4.400 -0.1783 0.0764 -0.1569 93ILE HN 8667 6.713 4.038 4.478 -0.5819 1.5473 -0.9236 93ILE CA 8668 6.855 3.899 4.419 -0.0610 0.5783 0.2329 93ILE HA 8669 6.900 3.873 4.324 2.9942 0.6293 1.5840 93ILE CB 8670 6.957 3.916 4.526 0.5091 -0.5086 -0.2695 93ILE HB 8671 6.901 3.884 4.616 0.4596 -1.1534 -0.5273 93ILE CG2 8672 7.073 3.817 4.501 0.3433 -0.1140 -0.6511 93ILE HG21 8673 7.108 3.826 4.396 -1.0597 -0.7517 -1.1914 93ILE HG22 8674 7.046 3.710 4.507 2.1660 -0.6111 -0.8994 93ILE HG23 8675 7.157 3.833 4.572 -1.5814 0.0220 1.7144 93ILE CG1 8676 7.008 4.064 4.545 -1.1215 -0.6585 0.4742 93ILE HG11 8677 7.081 4.071 4.629 -0.8000 1.2843 0.0673 93ILE HG12 8678 6.928 4.138 4.564 -1.0250 -0.1579 -0.9678 93ILE CD 8679 7.092 4.112 4.411 0.2868 -0.2313 -0.0414 93ILE HD1 8680 7.182 4.050 4.391 1.0980 1.4927 -2.1870 93ILE HD2 8681 7.133 4.214 4.428 2.6719 -0.5442 -2.9550 93ILE HD3 8682 7.027 4.111 4.321 2.2939 0.6120 -1.5871 93ILE C 8683 6.768 3.776 4.442 0.3040 0.7362 0.2756 93ILE O 8684 6.783 3.667 4.386 0.7259 0.2219 0.0034 94SER N 8685 6.678 3.782 4.543 -0.6094 0.3330 0.1646 94SER HN 8686 6.678 3.863 4.602 -2.2483 0.0985 0.5389 94SER CA 8687 6.599 3.663 4.572 -0.1911 -0.3365 -1.0209 94SER HA 8688 6.610 3.583 4.500 -0.3181 -0.8339 -0.5025 94SER CB 8689 6.618 3.614 4.722 0.1281 0.0120 -0.4938 94SER HB1 8690 6.727 3.599 4.736 0.3467 2.5448 1.2642 94SER HB2 8691 6.563 3.519 4.739 -0.0706 0.4005 1.3249 94SER OG 8692 6.569 3.719 4.807 -0.1786 -0.1014 0.4315 94SER HG1 8693 6.542 3.684 4.892 -0.5356 1.2902 0.9124 94SER C 8694 6.450 3.685 4.555 0.3296 0.4734 0.1736 94SER O 8695 6.377 3.589 4.525 0.1595 -0.4439 0.1854 95GLY N 8696 6.408 3.811 4.568 0.2070 0.1211 0.5853 95GLY HN 8697 6.473 3.886 4.573 2.6078 -1.8881 1.7509 95GLY CA 8698 6.264 3.847 4.567 0.5472 0.0385 -0.4776 95GLY HA1 8699 6.202 3.760 4.546 1.9510 -0.9910 -0.4950 95GLY HA2 8700 6.243 3.934 4.506 2.8330 0.9499 -0.0499 95GLY C 8701 6.226 3.890 4.711 0.0927 -0.6214 -0.2239 95GLY O 8702 6.112 3.895 4.744 -0.2052 0.1536 -0.3386 96GLY N 8703 6.324 3.915 4.801 -0.7188 0.1356 0.4776 96GLY HN 8704 6.420 3.905 4.774 0.0317 1.4568 2.4661 96GLY CA 8705 6.305 3.955 4.942 -0.1659 -0.0842 -0.1814 96GLY HA1 8706 6.307 4.062 4.953 -0.8902 -0.0339 -0.4750 96GLY HA2 8707 6.400 3.922 4.981 0.5534 0.7988 -1.1343 96GLY C 8708 6.203 3.896 5.025 0.6055 -0.6675 -0.5373 96GLY O 8709 6.103 3.964 5.060 -0.2878 0.0605 0.6451 97HSD N 8710 6.209 3.765 5.063 0.7853 -0.1643 0.1902 97HSD HN 8711 6.274 3.696 5.031 -1.6859 -1.4676 -2.4927 97HSD CA 8712 6.104 3.704 5.143 -0.1518 0.3530 0.1461 97HSD HA 8713 6.018 3.768 5.131 -0.8649 -0.7249 -0.6509 97HSD CB 8714 6.057 3.556 5.100 -0.3655 -0.7489 -0.3972 97HSD HB1 8715 5.983 3.524 5.176 -0.9438 -0.0465 -0.6489 97HSD HB2 8716 6.146 3.492 5.114 0.7007 0.8052 0.2406 97HSD ND1 8717 5.997 3.647 4.862 0.2676 -0.0698 0.2314 97HSD HD1 8718 6.042 3.736 4.870 1.1845 -0.4040 -0.9205 97HSD CG 8719 6.005 3.544 4.962 -0.4399 0.4846 0.0399 97HSD CE1 8720 5.963 3.589 4.746 0.8550 0.9439 -0.1067 97HSD HE1 8721 5.957 3.637 4.648 2.1662 0.7521 -0.3011 97HSD NE2 8722 5.937 3.459 4.761 0.0652 -0.2044 -0.7252 97HSD CD2 8723 5.966 3.434 4.892 -0.2357 -0.5090 0.2935 97HSD HD2 8724 5.965 3.332 4.928 -2.9325 -0.6586 0.0019 97HSD C 8725 6.124 3.707 5.294 0.6187 -1.1221 0.4229 97HSD O 8726 6.037 3.756 5.362 -0.5677 0.3368 0.0402 98ILE N 8727 6.238 3.663 5.348 0.3660 0.4687 -0.2178 98ILE HN 8728 6.302 3.625 5.281 -0.7494 3.3996 -3.2383 98ILE CA 8729 6.278 3.663 5.492 0.1075 -0.0255 0.5843 98ILE HA 8730 6.379 3.625 5.487 0.0222 -0.2159 0.2907 98ILE CB 8731 6.297 3.810 5.542 0.3011 0.0599 0.5901 98ILE HB 8732 6.190 3.841 5.550 0.2190 0.3912 -1.2250 98ILE CG2 8733 6.361 3.816 5.680 -0.4970 0.2638 0.2062 98ILE HG21 8734 6.461 3.768 5.681 -0.8438 -0.4776 -0.0490 98ILE HG22 8735 6.299 3.759 5.752 -0.9877 0.0743 -0.3524 98ILE HG23 8736 6.365 3.921 5.715 -0.1749 -0.0403 1.1040 98ILE CG1 8737 6.368 3.904 5.442 -0.9524 0.0245 0.1444 98ILE HG11 8738 6.386 4.000 5.496 0.8634 -0.8286 1.1433 98ILE HG12 8739 6.301 3.921 5.355 -0.7635 0.3688 0.0661 98ILE CD 8740 6.499 3.845 5.379 -0.3523 0.2809 -0.4695 98ILE HD1 8741 6.479 3.798 5.280 0.3601 -0.2434 -0.3702 98ILE HD2 8742 6.551 3.778 5.450 -0.9625 0.0357 -0.2424 98ILE HD3 8743 6.562 3.936 5.371 0.0545 0.2931 1.9630 98ILE C 8744 6.198 3.575 5.581 -0.7267 0.2525 0.3418 98ILE O 8745 6.219 3.530 5.690 -0.7258 -0.1315 -0.2519 99ASN N 8746 6.077 3.539 5.537 -0.3308 0.5783 -0.3493 99ASN HN 8747 6.055 3.572 5.446 -0.4094 0.6608 -0.3008 99ASN CA 8748 5.974 3.473 5.611 -0.8068 -0.0982 0.1872 99ASN HA 8749 6.008 3.443 5.709 0.7902 -1.8553 -0.8487 99ASN CB 8750 5.864 3.588 5.627 0.2664 -0.9001 -0.4017 99ASN HB1 8751 5.830 3.620 5.526 -0.8450 0.0392 0.2383 99ASN HB2 8752 5.902 3.677 5.683 -1.8511 -0.0469 -0.1964 99ASN CG 8753 5.733 3.553 5.700 0.5549 0.0496 0.3315 99ASN OD1 8754 5.708 3.440 5.730 -0.1406 -0.2454 0.0743 99ASN ND2 8755 5.639 3.648 5.727 -0.4739 -0.1093 -0.2734 99ASN HD21 8756 5.554 3.625 5.774 -2.3094 2.0770 -2.2217 99ASN HD22 8757 5.646 3.733 5.675 -0.9872 -0.4686 -0.9463 99ASN C 8758 5.915 3.347 5.537 0.2286 -0.5984 -0.2045 99ASN O 8759 5.847 3.372 5.436 -0.1437 -0.3581 -0.3540 100PRO N 8760 5.918 3.231 5.597 -0.3083 0.3054 0.0040 100PRO CD 8761 6.010 3.202 5.706 -0.1195 0.4069 -0.8932 100PRO HD1 8762 5.967 3.244 5.799 0.2269 1.3606 -1.1602 100PRO HD2 8763 6.109 3.251 5.699 0.8949 -1.6557 -2.1996 100PRO CA 8764 5.850 3.108 5.558 -0.3927 -0.2997 1.2493 100PRO HA 8765 5.905 3.064 5.476 0.4732 2.5083 0.1833 100PRO CB 8766 5.872 3.017 5.672 0.2781 0.2817 0.3916 100PRO HB1 8767 5.859 2.914 5.631 0.5546 1.0734 -1.8287 100PRO HB2 8768 5.790 3.030 5.746 -1.0378 1.5195 -1.2186 100PRO CG 8769 6.016 3.050 5.722 0.8859 -0.2041 -0.0089 100PRO HG1 8770 6.034 3.007 5.823 0.9165 -1.0243 -0.3547 100PRO HG2 8771 6.092 3.011 5.652 2.2309 0.9212 0.7768 100PRO C 8772 5.708 3.128 5.508 -0.2193 1.1963 -0.1482 100PRO O 8773 5.677 3.066 5.410 0.3191 -0.0989 0.0337 101ALA N 8774 5.619 3.201 5.575 0.8435 0.0232 1.0417 101ALA HN 8775 5.646 3.249 5.658 -0.8703 0.8280 1.1786 101ALA CA 8776 5.479 3.240 5.544 -0.0143 -0.6790 0.5211 101ALA HA 8777 5.417 3.151 5.535 0.0200 -0.6834 0.3354 101ALA CB 8778 5.425 3.318 5.660 0.2924 -0.0139 0.1648 101ALA HB1 8779 5.406 3.262 5.754 1.2765 1.3206 1.2062 101ALA HB2 8780 5.326 3.357 5.627 0.5588 0.3420 -0.2313 101ALA HB3 8781 5.489 3.403 5.691 0.8407 -0.1734 -0.5306 101ALA C 8782 5.470 3.323 5.409 -0.0312 -0.1255 -0.1134 101ALA O 8783 5.375 3.305 5.336 0.0133 0.4195 0.5855 102VAL N 8784 5.558 3.424 5.381 0.1488 0.0133 -0.1142 102VAL HN 8785 5.639 3.443 5.437 0.9772 0.0693 -1.2860 102VAL CA 8786 5.565 3.480 5.252 -0.1560 0.0688 0.3317 102VAL HA 8787 5.474 3.530 5.221 0.5081 0.7839 -0.5454 102VAL CB 8788 5.653 3.605 5.242 0.5294 -1.3156 -0.0181 102VAL HB 8789 5.756 3.575 5.273 0.4436 -1.3208 0.2644 102VAL CG1 8790 5.656 3.654 5.096 0.0265 0.7548 0.0589 102VAL HG11 8791 5.555 3.687 5.063 -1.0000 -0.8424 1.4019 102VAL HG12 8792 5.690 3.578 5.023 -1.6584 -1.7974 1.7659 102VAL HG13 8793 5.719 3.745 5.094 1.4435 -0.2060 0.0396 102VAL CG2 8794 5.599 3.714 5.339 -0.3026 -0.1052 0.2543 102VAL HG21 8795 5.685 3.754 5.397 1.9889 -0.0714 -2.8939 102VAL HG22 8796 5.526 3.683 5.416 1.6897 0.8767 2.6612 102VAL HG23 8797 5.550 3.794 5.280 0.8703 1.0083 0.7423 102VAL C 8798 5.595 3.389 5.135 0.0959 0.0201 0.5262 102VAL O 8799 5.521 3.386 5.035 -0.1846 -0.4405 0.2332 103THR N 8800 5.697 3.304 5.152 0.2434 0.2365 -0.8887 103THR HN 8801 5.744 3.316 5.239 -2.9476 1.2845 0.8458 103THR CA 8802 5.729 3.193 5.080 -0.1152 0.1205 -0.2587 103THR HA 8803 5.754 3.228 4.981 0.5705 0.7770 0.1355 103THR CB 8804 5.858 3.125 5.128 -0.0042 0.4027 -0.6803 103THR HB 8805 5.835 3.065 5.218 2.5561 0.2825 -0.0209 103THR OG1 8806 5.960 3.215 5.176 -0.2410 -0.0519 0.1231 103THR HG1 8807 5.998 3.177 5.256 -1.8888 1.9967 2.0121 103THR CG2 8808 5.918 3.032 5.024 0.3211 -0.3934 -0.1418 103THR HG21 8809 5.934 3.086 4.928 -3.6352 1.1973 -0.0934 103THR HG22 8810 5.851 2.944 5.006 0.5646 -0.8244 0.9435 103THR HG23 8811 6.015 2.991 5.058 0.5999 0.5802 0.2631 103THR C 8812 5.614 3.092 5.058 -0.7099 0.5359 -0.2554 103THR O 8813 5.593 3.048 4.948 0.1505 -0.1060 0.6290 104PHE N 8814 5.551 3.051 5.165 0.2945 -0.1917 0.0829 104PHE HN 8815 5.571 3.076 5.259 -1.0255 -0.0090 0.3299 104PHE CA 8816 5.430 2.962 5.153 0.1091 -0.1640 -0.0114 104PHE HA 8817 5.459 2.869 5.105 1.6187 -1.3939 2.9825 104PHE CB 8818 5.377 2.931 5.295 -0.0400 -0.3559 0.5429 104PHE HB1 8819 5.353 3.031 5.335 0.8760 -1.1805 3.3406 104PHE HB2 8820 5.463 2.890 5.352 -0.6454 -3.2197 -0.4029 104PHE CG 8821 5.267 2.820 5.303 0.6512 -0.3267 0.0257 104PHE CD1 8822 5.295 2.685 5.281 -0.1184 -0.4163 0.0839 104PHE HD1 8823 5.397 2.652 5.267 -0.0387 -0.7714 1.3797 104PHE CE1 8824 5.199 2.584 5.293 -0.1075 -0.3184 0.2358 104PHE HE1 8825 5.237 2.485 5.274 -0.6035 -1.0643 2.8041 104PHE CZ 8826 5.072 2.620 5.336 0.4887 -0.0621 0.5343 104PHE HZ 8827 4.985 2.556 5.332 -1.1251 2.0409 -0.6831 104PHE CD2 8828 5.141 2.855 5.341 0.1308 -0.1116 -0.4893 104PHE HD2 8829 5.113 2.956 5.366 -1.6458 -0.2701 -1.6827 104PHE CE2 8830 5.039 2.756 5.352 0.2101 -0.8281 -0.1742 104PHE HE2 8831 4.938 2.774 5.387 0.0009 -0.0875 -1.1265 104PHE C 8832 5.322 3.042 5.072 -0.0403 0.5721 0.1565 104PHE O 8833 5.264 2.978 4.980 0.3165 -0.1910 0.5910 105GLY N 8834 5.296 3.170 5.102 0.0872 0.1172 0.3358 105GLY HN 8835 5.357 3.211 5.169 0.8394 1.3657 -1.0662 105GLY CA 8836 5.202 3.257 5.024 -0.5157 -0.1319 -0.6947 105GLY HA1 8837 5.203 3.358 5.062 -1.6161 0.4268 -2.0827 105GLY HA2 8838 5.102 3.217 5.032 -0.2251 -0.6258 0.8397 105GLY C 8839 5.228 3.260 4.873 -0.7169 -0.4189 -0.2560 105GLY O 8840 5.144 3.232 4.789 -0.6040 -0.2054 -0.1222 106LEU N 8841 5.355 3.298 4.832 0.2311 -0.4148 0.9375 106LEU HN 8842 5.426 3.323 4.898 -1.4673 2.6545 1.8131 106LEU CA 8843 5.384 3.305 4.693 -0.4769 -0.4498 -0.0934 106LEU HA 8844 5.294 3.336 4.641 -0.9154 -1.9654 -0.2906 106LEU CB 8845 5.498 3.407 4.662 -0.9957 0.2778 0.2623 106LEU HB1 8846 5.513 3.407 4.552 -2.4393 -1.5252 0.0338 106LEU HB2 8847 5.591 3.368 4.709 -0.5826 -0.7336 -1.3405 106LEU CG 8848 5.469 3.559 4.686 -0.2504 0.2812 -0.4231 106LEU HG 8849 5.423 3.557 4.787 0.2337 1.5613 -0.1560 106LEU CD1 8850 5.599 3.627 4.697 -0.2117 -0.1078 0.5999 106LEU HD11 8851 5.656 3.609 4.604 -0.9858 1.8444 -0.3190 106LEU HD12 8852 5.662 3.581 4.776 1.2350 2.2808 0.9577 106LEU HD13 8853 5.587 3.736 4.717 -0.3554 -0.0878 0.4066 106LEU CD2 8854 5.376 3.631 4.592 0.7698 0.1739 -0.1270 106LEU HD21 8855 5.283 3.577 4.561 1.1276 -0.6508 0.2194 106LEU HD22 8856 5.437 3.654 4.502 -1.2246 -2.2342 -2.2485 106LEU HD23 8857 5.342 3.724 4.643 -1.0302 -0.5327 0.0516 106LEU C 8858 5.415 3.169 4.633 -0.0526 0.3869 -0.2376 106LEU O 8859 5.402 3.154 4.512 0.1752 -0.2960 0.7408 107LEU N 8860 5.449 3.061 4.710 -0.7241 -0.0041 -0.2286 107LEU HN 8861 5.473 3.072 4.806 -2.6046 0.9616 0.1571 107LEU CA 8862 5.447 2.925 4.651 -0.3429 -0.4973 -0.3415 107LEU HA 8863 5.516 2.924 4.568 -0.2056 1.9593 -0.3225 107LEU CB 8864 5.501 2.825 4.758 -0.4832 0.1042 -1.1273 107LEU HB1 8865 5.440 2.857 4.846 1.2588 1.4579 -0.3641 107LEU HB2 8866 5.611 2.833 4.772 -0.6562 1.5770 -0.4266 107LEU CG 8867 5.467 2.679 4.747 0.7403 -0.6448 0.5352 107LEU HG 8868 5.356 2.667 4.738 0.9324 -3.3496 0.9900 107LEU CD1 8869 5.530 2.621 4.616 -0.7235 -0.1236 -0.4570 107LEU HD11 8870 5.494 2.679 4.529 -1.0305 0.2285 -0.1015 107LEU HD12 8871 5.496 2.515 4.614 1.9194 -1.1407 1.9640 107LEU HD13 8872 5.640 2.631 4.622 -0.9521 2.7597 0.3296 107LEU CD2 8873 5.523 2.608 4.872 -0.8928 -0.5380 0.0603 107LEU HD21 8874 5.634 2.616 4.867 -0.9746 0.9277 0.1831 107LEU HD22 8875 5.497 2.500 4.880 -1.9279 -0.4433 -1.4730 107LEU HD23 8876 5.498 2.665 4.964 0.2292 -2.2749 1.5089 107LEU C 8877 5.313 2.885 4.592 0.7743 -0.2879 -0.9378 107LEU O 8878 5.300 2.840 4.479 -1.0908 -0.0497 -0.0396 108LEU N 8879 5.208 2.912 4.682 -0.0766 -0.0008 0.0044 108LEU HN 8880 5.241 2.944 4.771 2.7234 -1.5874 -0.3429 108LEU CA 8881 5.070 2.868 4.665 0.2025 0.5952 0.0838 108LEU HA 8882 5.069 2.781 4.601 3.0310 1.5011 -1.3625 108LEU CB 8883 5.010 2.833 4.802 -0.3959 0.5578 -0.1752 108LEU HB1 8884 4.903 2.801 4.792 -0.8140 0.6956 2.8693 108LEU HB2 8885 5.015 2.924 4.865 2.1948 0.5155 -0.2385 108LEU CG 8886 5.073 2.714 4.885 -0.3013 0.0672 -0.7855 108LEU HG 8887 5.184 2.722 4.890 -0.3449 2.0813 -1.8918 108LEU CD1 8888 4.999 2.701 5.020 0.4259 -0.1199 0.2772 108LEU HD11 8889 5.014 2.788 5.087 -1.2929 -0.6083 1.3698 108LEU HD12 8890 5.040 2.613 5.075 -0.2497 -0.2398 0.5981 108LEU HD13 8891 4.891 2.696 4.995 0.3160 -1.0269 0.8661 108LEU CD2 8892 5.048 2.582 4.812 0.3892 0.1188 0.0966 108LEU HD21 8893 5.082 2.498 4.877 -0.1488 -0.2454 -0.0880 108LEU HD22 8894 5.107 2.573 4.718 0.0799 -2.3823 0.0707 108LEU HD23 8895 4.938 2.567 4.801 0.2954 -0.8478 1.9988 108LEU C 8896 4.989 2.971 4.582 0.0114 -0.1716 0.0011 108LEU O 8897 4.883 2.942 4.529 0.8912 -0.3732 0.4303 109ALA N 8898 5.046 3.095 4.557 0.1956 -0.6595 0.2219 109ALA HN 8899 5.126 3.132 4.604 0.9846 -0.6163 -1.1002 109ALA CA 8900 5.005 3.182 4.441 -0.5650 0.7355 -0.4436 109ALA HA 8901 4.905 3.149 4.415 0.3001 -1.0525 -1.6586 109ALA CB 8902 5.011 3.336 4.491 0.6341 0.3310 -1.1977 109ALA HB1 8903 4.969 3.409 4.419 1.0832 1.4898 -0.3208 109ALA HB2 8904 5.116 3.370 4.504 -0.3606 3.1314 0.0627 109ALA HB3 8905 4.960 3.351 4.588 0.0048 -0.2905 -1.4204 109ALA C 8906 5.082 3.151 4.313 0.4535 0.0472 -0.5955 109ALA O 8907 5.059 3.223 4.216 -0.4772 0.2829 0.1905 110ARG N 8908 5.159 3.044 4.305 0.1609 0.4390 0.1928 110ARG HN 8909 5.172 2.987 4.386 -1.7334 0.7048 0.7262 110ARG CA 8910 5.227 2.987 4.192 -0.4900 -0.5580 -0.5639 110ARG HA 8911 5.273 2.897 4.229 0.5083 0.2555 0.2281 110ARG CB 8912 5.125 2.942 4.083 0.1782 -0.4470 0.3834 110ARG HB1 8913 5.181 2.893 4.000 0.5829 -0.2512 0.5389 110ARG HB2 8914 5.079 3.032 4.038 2.1966 0.6880 0.4847 110ARG CG 8915 5.024 2.833 4.123 -0.1554 0.0338 0.2458 110ARG HG1 8916 4.940 2.873 4.184 -1.1915 0.2843 -1.2916 110ARG HG2 8917 5.071 2.759 4.193 -2.1109 0.1304 1.7501 110ARG CD 8918 4.958 2.768 4.003 -0.3562 -0.1354 -0.4463 110ARG HD1 8919 4.910 2.844 3.937 -0.8884 1.5720 1.7671 110ARG HD2 8920 4.870 2.709 4.037 0.2110 0.9705 3.4606 110ARG NE 8921 5.061 2.684 3.925 0.4384 0.4794 -0.1079 110ARG HE 8922 5.159 2.682 3.944 0.1683 -1.3260 1.4185 110ARG CZ 8923 5.024 2.590 3.847 0.2118 0.6772 0.9409 110ARG NH1 8924 5.109 2.501 3.796 0.3980 -0.7016 0.2658 110ARG HH11 8925 5.204 2.527 3.777 -0.3359 0.0843 -3.0437 110ARG HH12 8926 5.068 2.420 3.753 -3.2791 1.1413 -0.1068 110ARG NH2 8927 4.894 2.561 3.836 -0.7195 0.3362 0.6699 110ARG HH21 8928 4.817 2.613 3.873 -0.6887 1.0188 -0.1958 110ARG HH22 8929 4.883 2.463 3.821 0.5767 0.1912 0.5158 110ARG C 8930 5.346 3.072 4.135 -0.1671 0.0176 -0.4692 110ARG O 8931 5.391 3.051 4.024 0.1625 -0.0420 0.0196 111LYS N 8932 5.390 3.180 4.203 0.4890 0.1329 0.0817 111LYS HN 8933 5.346 3.207 4.288 0.7343 -0.3011 0.3513 111LYS CA 8934 5.503 3.262 4.156 -0.4589 0.0670 -0.8212 111LYS HA 8935 5.506 3.267 4.048 -1.3213 0.3129 -0.8365 111LYS CB 8936 5.504 3.410 4.207 -0.4640 -0.5705 0.7642 111LYS HB1 8937 5.556 3.469 4.129 -2.3968 -0.3230 -0.4210 111LYS HB2 8938 5.545 3.413 4.310 3.0478 -0.6602 -0.4975 111LYS CG 8939 5.366 3.486 4.195 0.7450 0.2391 -0.5406 111LYS HG1 8940 5.378 3.596 4.209 -1.1272 0.4817 -0.5989 111LYS HG2 8941 5.297 3.458 4.278 2.2081 -2.5042 -0.1605 111LYS CD 8942 5.287 3.464 4.069 0.6210 -0.6076 0.6965 111LYS HD1 8943 5.257 3.357 4.068 -0.6970 -0.2720 -1.1958 111LYS HD2 8944 5.366 3.474 3.992 0.5455 -0.2673 0.6637 111LYS CE 8945 5.164 3.551 4.059 0.5369 0.3098 -0.5710 111LYS HE1 8946 5.181 3.647 4.112 -0.5414 0.4596 -0.4739 111LYS HE2 8947 5.079 3.491 4.098 1.1516 0.0769 0.4661 111LYS NZ 8948 5.139 3.586 3.922 -0.1954 -0.1652 0.3018 111LYS HZ1 8949 5.047 3.636 3.925 0.0549 0.2644 1.4920 111LYS HZ2 8950 5.138 3.500 3.864 0.4163 -0.0804 0.1567 111LYS HZ3 8951 5.206 3.652 3.879 -2.2295 1.6838 -0.2172 111LYS C 8952 5.638 3.200 4.204 0.3682 0.5016 0.9905 111LYS O 8953 5.739 3.232 4.140 0.2622 -0.1442 0.5408 112VAL N 8954 5.640 3.110 4.309 -0.0631 -0.1852 -0.0485 112VAL HN 8955 5.558 3.099 4.364 -0.0466 -0.9735 -0.1635 112VAL CA 8956 5.760 3.052 4.361 -0.1175 0.1623 -0.0794 112VAL HA 8957 5.848 3.077 4.303 0.2190 -0.1099 0.3066 112VAL CB 8958 5.785 3.085 4.507 0.3162 0.8679 0.3676 112VAL HB 8959 5.709 3.043 4.576 0.7383 0.2173 0.4575 112VAL CG1 8960 5.923 3.047 4.556 0.5132 -0.2281 -0.0167 112VAL HG11 8961 5.955 3.069 4.660 0.2753 -0.3146 0.0752 112VAL HG12 8962 6.006 3.083 4.491 0.3377 0.1903 -0.0120 112VAL HG13 8963 5.929 2.936 4.558 -0.7620 -0.2972 0.6732 112VAL CG2 8964 5.776 3.237 4.530 -0.0300 0.8643 0.2077 112VAL HG21 8965 5.863 3.290 4.485 1.2389 1.4617 3.1121 112VAL HG22 8966 5.766 3.257 4.639 1.7221 0.0501 0.5421 112VAL HG23 8967 5.683 3.277 4.484 -1.1761 -0.9948 0.7872 112VAL C 8968 5.756 2.898 4.344 0.9493 -0.2800 0.0292 112VAL O 8969 5.649 2.840 4.369 0.1878 -1.0172 -0.6124 113SER N 8970 5.854 2.825 4.288 -0.3392 -0.6911 -0.4980 113SER HN 8971 5.935 2.873 4.255 -1.2158 0.7764 -0.5939 113SER CA 8972 5.864 2.674 4.279 0.1441 -0.5899 -0.6909 113SER HA 8973 5.766 2.649 4.239 -1.3819 2.4844 0.7680 113SER CB 8974 5.964 2.629 4.177 -0.6216 -0.3082 -0.5525 113SER HB1 8975 5.953 2.694 4.087 2.1616 0.3892 -0.4933 113SER HB2 8976 5.950 2.522 4.152 1.5663 -0.8990 0.4781 113SER OG 8977 6.102 2.648 4.213 -0.6141 -0.3274 0.3637 113SER HG1 8978 6.149 2.661 4.130 -0.1009 -2.1624 0.3352 113SER C 8979 5.873 2.605 4.419 0.5138 0.3254 0.6276 113SER O 8980 5.898 2.671 4.520 -0.4998 -0.6574 0.2544 114LEU N 8981 5.844 2.478 4.425 -0.3906 0.3166 -0.0259 114LEU HN 8982 5.805 2.429 4.347 -0.3661 1.0261 -0.4913 114LEU CA 8983 5.871 2.401 4.554 0.0137 -0.6360 0.8532 114LEU HA 8984 5.818 2.468 4.620 -1.6658 -1.1930 0.1262 114LEU CB 8985 5.813 2.260 4.542 -0.4578 -0.0185 -0.2461 114LEU HB1 8986 5.866 2.195 4.468 1.0154 1.5295 -0.5952 114LEU HB2 8987 5.708 2.270 4.508 -0.5571 0.6126 0.2440 114LEU CG 8988 5.814 2.179 4.674 0.6637 -1.0209 -0.3144 114LEU HG 8989 5.917 2.139 4.685 0.5943 -0.6837 2.0109 114LEU CD1 8990 5.773 2.258 4.800 -0.4722 0.3317 0.0787 114LEU HD11 8991 5.677 2.312 4.788 0.0777 0.9370 -2.2476 114LEU HD12 8992 5.853 2.333 4.815 -0.0827 -0.3951 1.8451 114LEU HD13 8993 5.768 2.186 4.884 1.1494 -0.0587 -0.1295 114LEU CD2 8994 5.727 2.049 4.654 -0.0551 -1.0225 0.1132 114LEU HD21 8995 5.735 1.976 4.736 -2.3528 -0.6886 0.7004 114LEU HD22 8996 5.765 1.992 4.566 1.2049 -0.2870 0.1570 114LEU HD23 8997 5.621 2.076 4.639 -0.1014 0.4730 2.5927 114LEU C 8998 6.018 2.385 4.594 -0.4981 -0.1759 0.0982 114LEU O 8999 6.055 2.402 4.709 0.3062 0.3729 -0.2348 115ILE N 9000 6.103 2.364 4.491 -0.3483 -0.4534 -0.2863 115ILE HN 9001 6.071 2.366 4.396 -0.2812 0.6046 -0.3019 115ILE CA 9002 6.251 2.361 4.509 0.3133 0.2689 -0.9673 115ILE HA 9003 6.264 2.290 4.589 -2.8810 1.8761 1.2154 115ILE CB 9004 6.317 2.311 4.386 0.3751 0.2407 -0.1978 115ILE HB 9005 6.262 2.364 4.306 -0.4399 0.7598 0.6781 115ILE CG2 9006 6.461 2.356 4.374 -0.8657 -0.6197 0.7056 115ILE HG21 9007 6.517 2.312 4.458 2.3304 2.6629 0.5291 115ILE HG22 9008 6.480 2.465 4.368 -1.5716 -0.5385 -0.3259 115ILE HG23 9009 6.502 2.326 4.275 -2.4119 3.5165 -1.4607 115ILE CG1 9010 6.303 2.151 4.366 -0.0291 -0.0045 -0.2178 115ILE HG11 9011 6.358 2.128 4.272 0.6169 -0.9669 0.3736 115ILE HG12 9012 6.197 2.118 4.362 0.4065 -1.5574 0.2714 115ILE CD 9013 6.371 2.067 4.473 -0.1928 -0.1574 0.9830 115ILE HD1 9014 6.477 2.099 4.485 0.1671 -0.9482 -0.0331 115ILE HD2 9015 6.372 1.960 4.446 0.0132 -0.1208 0.8363 115ILE HD3 9016 6.307 2.071 4.564 -0.1455 -1.3530 1.0859 115ILE C 9017 6.301 2.493 4.553 0.1712 1.4121 0.1486 115ILE O 9018 6.380 2.494 4.647 -0.4248 -0.1406 -0.1996 116ARG N 9019 6.256 2.604 4.489 0.4963 0.0112 -0.0924 116ARG HN 9020 6.221 2.598 4.396 -0.9991 -0.7123 0.4857 116ARG CA 9021 6.291 2.736 4.549 0.8211 0.2295 0.3519 116ARG HA 9022 6.397 2.736 4.572 0.6470 1.3556 1.1749 116ARG CB 9023 6.268 2.846 4.439 0.0111 -0.2592 -0.0407 116ARG HB1 9024 6.162 2.833 4.408 0.2095 -1.4512 -0.2686 116ARG HB2 9025 6.336 2.815 4.357 0.4955 -0.0356 0.2753 116ARG CG 9026 6.306 2.989 4.493 0.1508 0.2642 0.2618 116ARG HG1 9027 6.410 2.965 4.525 0.4200 -2.7730 -2.4040 116ARG HG2 9028 6.228 3.017 4.567 -0.9919 1.0248 -1.1987 116ARG CD 9029 6.296 3.097 4.381 0.5510 0.3171 -0.4312 116ARG HD1 9030 6.299 3.198 4.426 0.2321 1.5646 -3.0173 116ARG HD2 9031 6.197 3.085 4.331 0.7698 -1.5592 -0.4907 116ARG NE 9032 6.409 3.067 4.283 0.4729 0.2493 -0.5928 116ARG HE 9033 6.393 2.982 4.233 -2.0648 -0.1776 0.7832 116ARG CZ 9034 6.490 3.149 4.220 0.1670 0.8195 0.3038 116ARG NH1 9035 6.505 3.268 4.258 -0.0076 0.2409 -0.0703 116ARG HH11 9036 6.489 3.283 4.356 -2.1804 0.1094 -0.3617 116ARG HH12 9037 6.529 3.334 4.186 0.4964 0.6450 0.4553 116ARG NH2 9038 6.531 3.113 4.102 0.0258 0.3187 -0.0202 116ARG HH21 9039 6.594 3.175 4.055 -0.7456 0.9602 -0.2162 116ARG HH22 9040 6.498 3.028 4.059 -2.2538 0.7273 0.8039 116ARG C 9041 6.236 2.767 4.680 0.0475 -0.2651 0.3455 116ARG O 9042 6.306 2.820 4.767 -0.1054 -0.2016 0.6977 117ALA N 9043 6.109 2.737 4.705 -0.1526 0.5853 -0.2700 117ALA HN 9044 6.062 2.698 4.626 1.1723 -0.8416 -0.3870 117ALA CA 9045 6.045 2.756 4.831 0.3478 -0.4545 0.3654 117ALA HA 9046 6.062 2.857 4.865 -0.9391 -0.2909 0.5571 117ALA CB 9047 5.896 2.714 4.812 0.2204 0.1490 0.1608 117ALA HB1 9048 5.840 2.707 4.907 0.9140 0.3940 0.5982 117ALA HB2 9049 5.894 2.614 4.764 0.5605 -0.7835 1.9852 117ALA HB3 9050 5.852 2.783 4.737 0.0792 -0.9014 -0.7418 117ALA C 9051 6.113 2.679 4.942 0.0966 0.2638 -0.3509 117ALA O 9052 6.154 2.740 5.039 0.4697 -0.9401 0.5123 118VAL N 9053 6.139 2.547 4.928 0.3947 -0.0653 0.3623 118VAL HN 9054 6.113 2.509 4.840 0.3924 1.1266 -0.1728 118VAL CA 9055 6.197 2.458 5.028 -0.8240 -0.5712 0.1377 118VAL HA 9056 6.152 2.479 5.124 0.1518 0.3353 0.4257 118VAL CB 9057 6.182 2.312 4.991 0.8209 0.1042 0.7115 118VAL HB 9058 6.184 2.301 4.881 0.6840 0.5625 0.6608 118VAL CG1 9059 6.295 2.226 5.055 0.3087 0.4966 0.2024 118VAL HG11 9060 6.304 2.234 5.166 0.2706 -1.7911 0.4037 118VAL HG12 9061 6.392 2.242 5.004 0.7629 0.1226 0.9394 118VAL HG13 9062 6.280 2.118 5.037 0.5498 0.7859 -2.0877 118VAL CG2 9063 6.036 2.275 5.041 0.3718 0.5725 0.2329 118VAL HG21 9064 6.026 2.260 5.151 3.2143 0.0167 0.4984 118VAL HG22 9065 6.000 2.178 5.000 1.0968 0.8144 -0.9998 118VAL HG23 9066 5.982 2.362 4.999 -0.1910 0.3368 0.4500 118VAL C 9067 6.333 2.508 5.067 0.4326 0.2605 -0.8815 118VAL O 9068 6.368 2.522 5.187 0.5488 0.2426 0.3180 119GLY N 9069 6.414 2.535 4.964 -0.2090 0.5038 0.3378 119GLY HN 9070 6.394 2.508 4.870 0.8914 -0.0049 0.2227 119GLY CA 9071 6.544 2.592 4.989 -0.1876 -0.7845 -0.6691 119GLY HA1 9072 6.583 2.611 4.890 -1.7597 1.0283 -1.0000 119GLY HA2 9073 6.617 2.527 5.035 0.6252 -0.3418 -1.3001 119GLY C 9074 6.544 2.726 5.059 0.0657 0.1638 -0.3007 119GLY O 9075 6.624 2.747 5.150 -0.2106 0.1228 0.2016 120TYR N 9076 6.459 2.813 5.003 -0.2168 -1.1044 -0.6066 120TYR HN 9077 6.399 2.800 4.925 -1.6571 -0.1857 0.2972 120TYR CA 9078 6.431 2.944 5.064 0.8800 -0.0754 0.4495 120TYR HA 9079 6.518 3.007 5.067 -0.3519 1.7921 -0.7974 120TYR CB 9080 6.316 3.021 4.983 0.3491 -0.0684 -0.2733 120TYR HB1 9081 6.259 3.092 5.048 -0.1227 -1.7860 1.2858 120TYR HB2 9082 6.236 2.960 4.935 0.6222 -0.1980 -0.5648 120TYR CG 9083 6.369 3.101 4.877 0.0517 0.4062 0.3553 120TYR CD1 9084 6.486 3.065 4.799 0.1365 0.6793 -0.1904 120TYR HD1 9085 6.547 2.980 4.826 -0.6677 0.7301 2.0502 120TYR CE1 9086 6.527 3.142 4.691 0.2606 -0.4621 -0.6611 120TYR HE1 9087 6.615 3.105 4.640 1.4690 -0.5391 1.3338 120TYR CZ 9088 6.460 3.261 4.658 0.1027 0.3745 -0.6149 120TYR OH 9089 6.502 3.334 4.549 -0.3571 -0.4060 0.6695 120TYR HH 9090 6.467 3.423 4.559 -1.2591 -0.8133 1.1971 120TYR CD2 9091 6.312 3.226 4.838 0.1216 -0.4439 0.1323 120TYR HD2 9092 6.217 3.258 4.880 0.7267 2.7211 -0.6334 120TYR CE2 9093 6.352 3.307 4.732 -0.0352 -0.8053 0.2128 120TYR HE2 9094 6.301 3.395 4.698 -0.9043 -2.1030 -2.0423 120TYR C 9095 6.378 2.934 5.203 0.4699 0.1729 -0.2252 120TYR O 9096 6.432 3.005 5.286 -0.2561 -0.0996 -0.2488 121MET N 9097 6.287 2.841 5.239 -0.6243 0.3546 -0.3506 121MET HN 9098 6.249 2.778 5.172 -1.9551 -0.7014 1.3004 121MET CA 9099 6.240 2.824 5.379 -0.5677 -0.4474 -0.1817 121MET HA 9100 6.200 2.922 5.403 0.2274 -0.0025 -0.6277 121MET CB 9101 6.121 2.723 5.393 -0.1637 -0.0783 -0.5990 121MET HB1 9102 6.101 2.711 5.502 0.6239 -2.7429 -0.6738 121MET HB2 9103 6.155 2.623 5.358 -0.5290 -0.3427 -0.2173 121MET CG 9104 6.004 2.786 5.321 -0.3054 -0.6711 -0.4941 121MET HG1 9105 6.027 2.788 5.212 -1.2976 -4.2626 -0.8941 121MET HG2 9106 5.998 2.894 5.344 -1.6205 -0.3642 -2.1032 121MET SD 9107 5.847 2.709 5.360 -0.2191 -0.0991 0.3423 121MET CE 9108 5.835 2.615 5.205 0.2204 0.1417 -0.0783 121MET HE1 9109 5.737 2.563 5.206 0.6486 -0.6865 1.0506 121MET HE2 9110 5.924 2.549 5.197 0.8344 1.1581 -2.9529 121MET HE3 9111 5.841 2.684 5.118 2.8210 -1.1152 -1.0058 121MET C 9112 6.349 2.782 5.476 -0.4079 -0.3196 0.5491 121MET O 9113 6.365 2.832 5.593 0.1675 -0.1216 1.0569 122VAL N 9114 6.433 2.687 5.431 -0.1878 0.3130 0.1691 122VAL HN 9115 6.433 2.664 5.334 -1.6676 1.2336 -0.0853 122VAL CA 9116 6.537 2.635 5.509 0.1774 0.9462 -0.8854 122VAL HA 9117 6.490 2.598 5.599 -0.6320 0.7218 -1.3763 122VAL CB 9118 6.595 2.508 5.446 -0.1147 0.1062 -0.7508 122VAL HB 9119 6.614 2.528 5.338 -0.7755 1.4715 -0.6272 122VAL CG1 9120 6.723 2.468 5.516 0.0555 -0.2818 -0.5658 122VAL HG11 9121 6.802 2.541 5.487 -0.8363 1.1260 0.3754 122VAL HG12 9122 6.755 2.368 5.481 -0.0893 -1.4263 2.3447 122VAL HG13 9123 6.711 2.469 5.626 0.2033 2.2716 -0.5111 122VAL CG2 9124 6.509 2.381 5.459 0.3931 0.7249 -0.2905 122VAL HG21 9125 6.505 2.346 5.565 2.5585 -2.0429 -0.9997 122VAL HG22 9126 6.555 2.300 5.399 0.0113 0.6100 -0.4311 122VAL HG23 9127 6.406 2.388 5.417 1.1207 0.6531 -2.1642 122VAL C 9128 6.640 2.741 5.543 -0.0093 0.5171 0.1934 122VAL O 9129 6.681 2.758 5.657 0.3591 0.2499 -0.2382 123ALA N 9130 6.682 2.829 5.448 0.0330 0.3092 0.1048 123ALA HN 9131 6.632 2.822 5.362 -1.6914 -0.1774 1.0913 123ALA CA 9132 6.785 2.934 5.453 -0.3912 0.2705 -0.2403 123ALA HA 9133 6.877 2.888 5.485 -0.5809 0.1496 0.1364 123ALA CB 9134 6.809 3.001 5.316 -0.4961 0.5806 -0.6818 123ALA HB1 9135 6.712 3.030 5.271 -1.3385 0.1721 0.7821 123ALA HB2 9136 6.862 2.924 5.256 -0.2133 1.0230 -0.9947 123ALA HB3 9137 6.881 3.085 5.324 2.2015 -1.6933 0.6638 123ALA C 9138 6.741 3.038 5.549 -0.0787 -0.3182 -0.7976 123ALA O 9139 6.819 3.088 5.630 -0.3533 0.0437 -0.3223 124GLN N 9140 6.614 3.075 5.546 0.7481 0.2662 0.6460 124GLN HN 9141 6.553 3.020 5.490 2.0607 1.0786 -1.7155 124GLN CA 9142 6.551 3.174 5.636 0.4324 0.1871 0.0907 124GLN HA 9143 6.603 3.269 5.629 0.4036 0.1247 -1.0358 124GLN CB 9144 6.408 3.194 5.584 0.5163 0.2324 -0.4480 124GLN HB1 9145 6.351 3.259 5.655 1.3871 -0.5681 1.0454 124GLN HB2 9146 6.344 3.102 5.587 0.6147 0.1356 -1.2453 124GLN CG 9147 6.402 3.257 5.446 -0.1073 -0.2629 -0.3483 124GLN HG1 9148 6.478 3.223 5.372 0.1947 0.7379 -0.5154 124GLN HG2 9149 6.416 3.366 5.461 1.4743 -0.5673 0.6989 124GLN CD 9150 6.261 3.241 5.389 0.4445 0.2100 0.1323 124GLN OE1 9151 6.180 3.156 5.430 0.5883 0.1972 -0.1071 124GLN NE2 9152 6.224 3.323 5.287 0.5482 -0.1307 -0.2251 124GLN HE21 9153 6.292 3.387 5.253 0.8733 -0.0323 0.5846 124GLN HE22 9154 6.132 3.309 5.251 0.2021 -0.7213 0.8259 124GLN C 9155 6.567 3.129 5.781 -0.0042 -0.3266 0.2503 124GLN O 9156 6.627 3.200 5.863 0.4667 -0.3759 -0.6485 125CYS N 9157 6.515 3.004 5.809 -0.0118 -0.1820 0.0613 125CYS HN 9158 6.466 2.947 5.743 -0.4407 -0.4275 0.5793 125CYS CA 9159 6.541 2.938 5.936 0.9755 0.7922 -0.4732 125CYS HA 9160 6.498 2.999 6.013 2.5830 -0.8014 1.8054 125CYS CB 9161 6.466 2.806 5.942 -0.0287 -0.2529 -0.2857 125CYS HB1 9162 6.481 2.761 6.042 0.0462 1.2513 0.4045 125CYS HB2 9163 6.500 2.735 5.863 -0.4505 0.7359 -1.3842 125CYS SG 9164 6.281 2.833 5.937 0.0021 -0.0193 0.1715 125CYS HG1 9165 6.261 2.845 5.806 -2.1712 0.9252 0.5608 125CYS C 9166 6.684 2.919 5.978 -0.5146 0.2303 -0.8739 125CYS O 9167 6.706 2.946 6.091 0.3178 -0.1727 0.0338 126LEU N 9168 6.777 2.881 5.893 0.0959 0.4857 -0.5235 126LEU HN 9169 6.749 2.851 5.802 -2.6049 -0.3985 0.4875 126LEU CA 9170 6.917 2.871 5.948 0.7302 0.2550 0.4367 126LEU HA 9171 6.915 2.820 6.043 -2.2080 -0.1796 0.2431 126LEU CB 9172 6.990 2.780 5.842 0.3870 0.2377 0.4447 126LEU HB1 9173 7.088 2.768 5.892 0.3150 -1.5096 0.2079 126LEU HB2 9174 6.998 2.838 5.747 1.2104 -0.0496 0.3354 126LEU CG 9175 6.936 2.636 5.827 -0.5261 0.0322 -0.4086 126LEU HG 9176 6.829 2.638 5.800 -0.6169 1.7952 -0.0375 126LEU CD1 9177 7.025 2.555 5.724 0.2111 0.4093 0.0163 126LEU HD11 9178 6.989 2.451 5.709 1.3743 0.3413 -3.0362 126LEU HD12 9179 7.130 2.542 5.758 -0.0509 0.1680 0.7487 126LEU HD13 9180 7.018 2.610 5.628 -1.6947 0.7953 0.3291 126LEU CD2 9181 6.943 2.559 5.961 0.8503 -0.1534 -1.6857 126LEU HD21 9182 6.844 2.565 6.012 2.5804 1.7381 1.8502 126LEU HD22 9183 7.017 2.606 6.029 -1.6715 1.1061 0.3907 126LEU HD23 9184 6.975 2.453 5.948 -1.3463 -0.9189 -1.2709 126LEU C 9185 6.987 3.002 5.968 -0.6375 0.5907 0.5940 126LEU O 9186 7.069 3.015 6.059 -0.7215 0.5455 -0.9364 127GLY N 9187 6.949 3.105 5.888 0.4757 0.1645 -1.1076 127GLY HN 9188 6.888 3.084 5.812 0.1488 -1.7024 -0.3879 127GLY CA 9189 6.987 3.246 5.897 0.0365 -0.0244 -0.2701 127GLY HA1 9190 6.934 3.291 5.815 -0.5529 0.7676 0.5175 127GLY HA2 9191 7.094 3.254 5.893 0.3185 -2.8268 -0.1622 127GLY C 9192 6.944 3.312 6.031 0.5596 -0.1842 0.6803 127GLY O 9193 7.023 3.363 6.113 0.3227 0.5830 0.4181 128ALA N 9194 6.816 3.292 6.061 0.0677 -0.5772 -0.0617 128ALA HN 9195 6.771 3.227 5.999 -1.1660 -0.0638 0.2634 128ALA CA 9196 6.754 3.326 6.183 0.2562 -0.4820 0.2199 128ALA HA 9197 6.762 3.432 6.200 2.0070 -0.5472 -0.0348 128ALA CB 9198 6.606 3.290 6.181 0.5565 0.5640 -0.3209 128ALA HB1 9199 6.581 3.182 6.186 -1.1146 0.9689 3.2840 128ALA HB2 9200 6.561 3.330 6.088 1.7331 -1.1405 -1.6862 128ALA HB3 9201 6.559 3.343 6.267 -0.4647 0.4865 -0.8228 128ALA C 9202 6.821 3.273 6.307 -0.0639 -0.0159 -0.0598 128ALA O 9203 6.837 3.338 6.404 0.4642 0.2393 0.2975 129VAL N 9204 6.865 3.141 6.309 -0.7712 0.4021 0.0129 129VAL HN 9205 6.847 3.088 6.227 0.4715 -0.9290 0.5489 129VAL CA 9206 6.942 3.072 6.416 0.3339 0.2676 -0.0602 129VAL HA 9207 6.889 3.085 6.509 -0.2944 0.4539 -0.4354 129VAL CB 9208 6.950 2.915 6.388 -0.7193 0.5299 -0.9634 129VAL HB 9209 6.990 2.902 6.286 -1.3672 1.7731 -1.3944 129VAL CG1 9210 7.032 2.835 6.495 0.1874 -0.2072 -0.1890 129VAL HG11 9211 6.987 2.826 6.597 0.8400 0.0850 0.1351 129VAL HG12 9212 7.139 2.862 6.503 0.4095 -0.8672 -0.8121 129VAL HG13 9213 7.031 2.734 6.448 0.1542 0.0005 -0.6376 129VAL CG2 9214 6.812 2.847 6.395 0.0464 -0.3224 0.0497 129VAL HG21 9215 6.822 2.739 6.372 -0.7653 -0.6648 1.2017 129VAL HG22 9216 6.739 2.885 6.320 -1.1108 -1.9088 0.3170 129VAL HG23 9217 6.751 2.844 6.488 0.7278 -1.4095 0.4757 129VAL C 9218 7.075 3.132 6.443 0.1171 0.0015 0.0117 129VAL O 9219 7.122 3.159 6.555 0.2576 0.1241 0.2623 130CYS N 9220 7.157 3.157 6.337 -0.5615 -0.5671 0.0504 130CYS HN 9221 7.127 3.129 6.246 -0.4777 0.3758 -0.2686 130CYS CA 9222 7.287 3.221 6.343 -0.3254 -0.8343 -0.7123 130CYS HA 9223 7.336 3.161 6.419 -0.4886 0.1119 0.1661 130CYS CB 9224 7.362 3.224 6.205 0.4575 0.0183 0.5453 130CYS HB1 9225 7.454 3.286 6.203 0.0443 0.7602 2.5292 130CYS HB2 9226 7.289 3.278 6.141 0.4778 -1.1059 -0.4573 130CYS SG 9227 7.385 3.062 6.117 -0.0029 0.1604 -0.3728 130CYS HG1 9228 7.262 3.046 6.070 0.6401 -1.0560 -1.7311 130CYS C 9229 7.280 3.362 6.388 -0.5604 0.0860 0.2145 130CYS O 9230 7.351 3.408 6.478 -0.4650 -0.5337 -0.0048 131GLY N 9231 7.179 3.441 6.343 0.5368 0.4895 -0.4500 131GLY HN 9232 7.117 3.405 6.274 2.0774 1.3461 -2.4203 131GLY CA 9233 7.169 3.582 6.384 -0.2665 -0.4157 0.0352 131GLY HA1 9234 7.080 3.631 6.346 0.4742 1.2671 0.3602 131GLY HA2 9235 7.248 3.647 6.351 -1.0908 0.3209 -0.5576 131GLY C 9236 7.145 3.601 6.531 0.1065 0.4154 0.5399 131GLY O 9237 7.205 3.683 6.596 0.3613 -0.0240 0.1802 132VAL N 9238 7.058 3.509 6.580 0.0565 -0.0628 -0.5335 132VAL HN 9239 7.004 3.439 6.533 -3.9911 1.5034 1.2591 132VAL CA 9240 7.027 3.501 6.722 0.7164 -0.4919 0.0046 132VAL HA 9241 7.003 3.601 6.756 1.6084 -0.8010 1.6574 132VAL CB 9242 6.909 3.415 6.777 -0.3730 -0.0487 0.1028 132VAL HB 9243 6.923 3.308 6.753 0.9895 0.4964 -1.7900 132VAL CG1 9244 6.906 3.435 6.934 0.6153 -0.2009 -0.3228 132VAL HG11 9245 6.910 3.544 6.956 -1.1225 -0.4160 1.3141 132VAL HG12 9246 6.992 3.389 6.986 0.4667 0.6474 0.7086 132VAL HG13 9247 6.809 3.398 6.972 0.8001 0.5887 0.9746 132VAL CG2 9248 6.771 3.456 6.717 -0.1386 0.2649 -1.2439 132VAL HG21 9249 6.693 3.429 6.791 0.3932 1.5970 -0.1435 132VAL HG22 9250 6.756 3.415 6.615 0.1629 0.3385 -1.3207 132VAL HG23 9251 6.756 3.566 6.724 -1.6331 -0.0531 2.2161 132VAL C 9252 7.159 3.465 6.802 0.1687 -0.3856 -0.2979 132VAL O 9253 7.197 3.527 6.901 0.2647 -0.9639 0.0005 133GLY N 9254 7.239 3.363 6.758 0.4582 0.2257 0.6344 133GLY HN 9255 7.221 3.320 6.670 0.4195 -0.0424 0.7729 133GLY CA 9256 7.366 3.319 6.816 0.2874 0.1536 0.1611 133GLY HA1 9257 7.402 3.243 6.747 -1.7066 -1.3243 0.6413 133GLY HA2 9258 7.353 3.270 6.911 -1.8972 -0.8636 -0.5747 133GLY C 9259 7.464 3.420 6.826 -0.0299 0.2847 -0.5833 133GLY O 9260 7.526 3.427 6.935 0.4438 -0.6997 -0.3166 134LEU N 9261 7.486 3.505 6.728 -0.1084 0.3645 0.0249 134LEU HN 9262 7.437 3.490 6.643 -1.1420 -1.9662 0.9544 134LEU CA 9263 7.572 3.618 6.737 0.2878 0.6573 0.6479 134LEU HA 9264 7.671 3.579 6.753 -0.2300 -1.2307 -0.5061 134LEU CB 9265 7.565 3.686 6.597 0.0197 0.6510 -1.0924 134LEU HB1 9266 7.462 3.724 6.581 0.0421 1.1485 -0.1007 134LEU HB2 9267 7.590 3.604 6.526 2.9034 0.2810 0.2095 134LEU CG 9268 7.659 3.807 6.570 -0.5006 0.1163 0.1593 134LEU HG 9269 7.630 3.897 6.628 -2.0966 -1.5179 2.0289 134LEU CD1 9270 7.804 3.771 6.611 -0.5586 0.4800 -0.6577 134LEU HD11 9271 7.846 3.681 6.560 1.4613 0.3182 1.1332 134LEU HD12 9272 7.804 3.760 6.722 -2.4385 -0.0920 -0.6870 134LEU HD13 9273 7.870 3.859 6.595 -0.7619 1.1521 1.7402 134LEU CD2 9274 7.656 3.844 6.422 0.5889 -0.0320 -0.0307 134LEU HD21 9275 7.723 3.769 6.375 0.9468 -1.3828 2.4713 134LEU HD22 9276 7.702 3.944 6.405 0.6347 0.0765 0.7322 134LEU HD23 9277 7.554 3.832 6.379 -0.0139 0.9825 1.0714 134LEU C 9278 7.546 3.719 6.847 0.3985 -0.4755 0.0622 134LEU O 9279 7.632 3.766 6.919 0.0064 0.5661 -0.1729 135VAL N 9280 7.418 3.742 6.872 0.0945 -0.5367 0.3686 135VAL HN 9281 7.348 3.703 6.812 -0.3102 0.2841 0.3057 135VAL CA 9282 7.370 3.817 6.991 -0.0908 0.5836 0.7252 135VAL HA 9283 7.415 3.915 6.999 -0.3525 0.7836 -0.1969 135VAL CB 9284 7.223 3.850 6.987 0.0388 -0.5833 0.5093 135VAL HB 9285 7.156 3.763 6.969 0.1399 -1.1779 2.6721 135VAL CG1 9286 7.192 3.948 7.100 -0.2193 -0.1538 0.0275 135VAL HG11 9287 7.271 4.021 7.129 -0.1252 -0.5592 0.8236 135VAL HG12 9288 7.185 3.881 7.188 0.1761 0.4194 0.5083 135VAL HG13 9289 7.092 3.996 7.087 -0.6050 -1.0478 -0.3576 135VAL CG2 9290 7.195 3.929 6.860 -0.1791 -0.1111 0.1349 135VAL HG21 9291 7.090 3.963 6.849 -0.3022 -0.1645 1.0749 135VAL HG22 9292 7.218 3.872 6.767 0.4207 -0.0621 0.2517 135VAL HG23 9293 7.263 4.016 6.855 -1.3828 0.8390 -0.4220 135VAL C 9294 7.401 3.745 7.118 0.9329 -0.5403 -0.2976 135VAL O 9295 7.460 3.801 7.204 -0.6532 -0.3399 0.1507 136LYS N 9296 7.376 3.614 7.125 0.6677 0.0094 -0.1190 136LYS HN 9297 7.322 3.567 7.057 1.4985 0.3029 -1.0053 136LYS CA 9298 7.436 3.523 7.228 -0.8401 0.1123 -0.7336 136LYS HA 9299 7.406 3.551 7.328 1.7692 -0.6332 0.3337 136LYS CB 9300 7.383 3.377 7.227 0.9632 -0.7680 -0.7688 136LYS HB1 9301 7.422 3.341 7.129 -0.7321 -1.0804 -1.3751 136LYS HB2 9302 7.273 3.392 7.226 1.2286 1.6692 0.6478 136LYS CG 9303 7.431 3.270 7.336 0.2929 -0.2003 0.2238 136LYS HG1 9304 7.352 3.200 7.370 -0.5447 0.9414 0.6814 136LYS HG2 9305 7.470 3.317 7.429 -1.2954 -0.3354 0.9840 136LYS CD 9306 7.552 3.195 7.288 -0.2989 -0.1776 0.3979 136LYS HD1 9307 7.636 3.265 7.268 -0.5950 0.3485 0.9380 136LYS HD2 9308 7.519 3.148 7.193 -0.5269 -0.5062 0.6359 136LYS CE 9309 7.606 3.087 7.380 -0.1260 -0.1568 -0.1208 136LYS HE1 9310 7.644 3.134 7.473 -0.5398 0.5280 -0.2923 136LYS HE2 9311 7.696 3.042 7.332 0.5865 1.1586 -0.0514 136LYS NZ 9312 7.507 2.981 7.416 0.1325 -0.1531 -0.6311 136LYS HZ1 9313 7.426 3.017 7.471 0.4314 1.5681 -1.2368 136LYS HZ2 9314 7.563 2.925 7.484 -0.0022 -1.3213 -1.4541 136LYS HZ3 9315 7.483 2.921 7.335 -2.2490 -0.8298 0.4943 136LYS C 9316 7.588 3.531 7.243 0.2761 -0.1734 -0.3410 136LYS O 9317 7.629 3.566 7.350 0.3325 0.4938 -0.6330 137ALA N 9318 7.672 3.519 7.138 -0.2074 0.9388 0.6731 137ALA HN 9319 7.635 3.494 7.049 -0.3352 1.8505 0.4633 137ALA CA 9320 7.810 3.519 7.156 0.2951 -0.1143 -0.2029 137ALA HA 9321 7.823 3.445 7.233 0.3296 0.6294 0.5200 137ALA CB 9322 7.892 3.475 7.024 0.4395 -0.4177 0.1972 137ALA HB1 9323 7.848 3.523 6.934 0.9404 -1.5435 -0.6718 137ALA HB2 9324 7.876 3.366 7.008 -0.1969 -0.5578 1.6191 137ALA HB3 9325 7.996 3.512 7.021 -0.0206 1.0239 1.1686 137ALA C 9326 7.878 3.650 7.210 0.2792 0.1749 0.5410 137ALA O 9327 7.977 3.645 7.280 -0.3586 0.0761 -0.0829 138PHE N 9328 7.824 3.765 7.163 0.0791 -0.2116 0.7831 138PHE HN 9329 7.749 3.764 7.097 1.5603 2.6990 -1.1449 138PHE CA 9330 7.854 3.889 7.229 0.4169 0.7598 1.5003 138PHE HA 9331 7.961 3.900 7.230 0.3725 1.3866 0.5676 138PHE CB 9332 7.793 4.013 7.149 -0.5902 -0.4236 -0.4569 138PHE HB1 9333 7.820 4.103 7.208 1.0759 -0.6988 -0.7694 138PHE HB2 9334 7.682 4.005 7.153 -0.6737 0.2349 4.0510 138PHE CG 9335 7.834 4.040 7.013 0.1340 0.3062 -0.5167 138PHE CD1 9336 7.764 4.134 6.930 -0.1180 -0.1148 -0.3438 138PHE HD1 9337 7.686 4.190 6.981 -1.6281 -1.7052 -0.8035 138PHE CE1 9338 7.786 4.154 6.795 -0.3021 0.1344 0.1682 138PHE HE1 9339 7.732 4.236 6.751 -0.4398 0.1715 0.4049 138PHE CZ 9340 7.895 4.093 6.744 -0.0208 -0.2791 0.1643 138PHE HZ 9341 7.922 4.126 6.645 0.1502 -2.0900 -0.4419 138PHE CD2 9342 7.936 3.969 6.954 -0.1345 0.4861 0.0412 138PHE HD2 9343 7.993 3.889 7.000 -1.2841 -0.5145 -0.2068 138PHE CE2 9344 7.967 3.994 6.814 0.1031 0.0180 -0.4385 138PHE HE2 9345 8.044 3.935 6.767 -0.0067 0.3913 -1.1002 138PHE C 9346 7.804 3.898 7.371 0.4032 -0.8181 -0.2997 138PHE O 9347 7.875 3.930 7.471 0.0719 0.7263 -0.2520 139MET N 9348 7.674 3.858 7.388 0.4613 -0.0724 -0.5622 139MET HN 9349 7.618 3.814 7.318 0.0829 -0.2983 -0.1239 139MET CA 9350 7.596 3.899 7.504 0.2250 -0.6022 -0.3091 139MET HA 9351 7.671 3.948 7.566 0.3686 -1.2731 0.0555 139MET CB 9352 7.485 4.007 7.464 -0.2007 0.0034 1.2701 139MET HB1 9353 7.439 4.049 7.556 1.7077 0.2516 2.1623 139MET HB2 9354 7.407 3.963 7.398 0.3068 -0.6493 1.1006 139MET CG 9355 7.536 4.135 7.393 0.6176 -0.3644 -0.3692 139MET HG1 9356 7.519 4.116 7.285 -0.2265 -1.7737 -0.0101 139MET HG2 9357 7.642 4.151 7.424 0.6391 -1.1103 -0.0554 139MET SD 9358 7.436 4.289 7.430 0.2815 -0.1895 -0.1970 139MET CE 9359 7.314 4.283 7.301 -0.6942 -0.4337 0.0701 139MET HE1 9360 7.232 4.356 7.316 -0.6530 -0.8225 2.7179 139MET HE2 9361 7.261 4.186 7.308 -2.7849 0.7784 2.6035 139MET HE3 9362 7.355 4.303 7.200 1.1764 -0.4441 0.7843 139MET C 9363 7.549 3.792 7.604 0.0842 -0.3016 -0.6170 139MET O 9364 7.450 3.814 7.675 -0.3684 0.0291 -0.0996 140LYS N 9365 7.617 3.674 7.606 0.5468 0.0566 0.2911 140LYS HN 9366 7.693 3.658 7.543 0.2559 -0.7849 0.1514 140LYS CA 9367 7.592 3.560 7.693 0.1757 -0.1017 -0.2837 140LYS HA 9368 7.525 3.501 7.632 -0.4233 1.0645 -0.7762 140LYS CB 9369 7.712 3.471 7.715 -0.1480 0.8211 0.2978 140LYS HB1 9370 7.689 3.389 7.787 0.3457 1.0850 0.7672 140LYS HB2 9371 7.795 3.536 7.753 1.0155 0.2818 -1.2171 140LYS CG 9372 7.768 3.409 7.591 0.0772 -0.0933 -0.0660 140LYS HG1 9373 7.775 3.493 7.518 -0.7228 0.5243 0.5438 140LYS HG2 9374 7.692 3.347 7.538 0.8437 0.3986 -1.8362 140LYS CD 9375 7.890 3.315 7.609 0.1770 -0.1542 -0.3362 140LYS HD1 9376 7.978 3.377 7.632 1.3828 -1.4724 -1.2158 140LYS HD2 9377 7.918 3.277 7.509 -0.5512 0.4928 -0.7940 140LYS CE 9378 7.866 3.197 7.703 0.6345 -0.3190 0.3534 140LYS HE1 9379 7.775 3.140 7.675 1.2025 -1.5354 0.9326 140LYS HE2 9380 7.859 3.237 7.806 2.6523 0.8193 0.0855 140LYS NZ 9381 7.988 3.113 7.702 0.5622 -0.0145 -0.7864 140LYS HZ1 9382 8.075 3.160 7.736 1.6830 -2.7535 0.4802 140LYS HZ2 9383 8.010 3.082 7.605 2.2777 2.7915 -1.3944 140LYS HZ3 9384 7.984 3.034 7.770 1.9061 0.7080 0.1743 140LYS C 9385 7.508 3.579 7.821 -0.2000 -0.4943 -1.1809 140LYS O 9386 7.395 3.537 7.823 -0.7564 -0.4329 -0.4290 141PRO N 9387 7.549 3.647 7.928 0.2336 0.4897 0.1005 141PRO CD 9388 7.684 3.706 7.958 0.2139 0.6980 0.1319 141PRO HD1 9389 7.713 3.779 7.879 -1.7980 0.7868 -0.5710 141PRO HD2 9390 7.752 3.618 7.967 -0.8682 -0.2379 -0.5327 141PRO CA 9391 7.463 3.632 8.054 -0.5039 0.4008 -0.0386 141PRO HA 9392 7.438 3.529 8.074 1.8919 0.0069 1.2938 141PRO CB 9393 7.567 3.676 8.162 0.8116 -0.4308 0.7700 141PRO HB1 9394 7.631 3.588 8.184 0.3502 -0.9475 0.1073 141PRO HB2 9395 7.527 3.723 8.254 1.2201 2.0232 -0.2253 141PRO CG 9396 7.664 3.774 8.092 0.0983 -0.2642 0.5109 141PRO HG1 9397 7.615 3.873 8.086 1.6244 0.4949 0.2459 141PRO HG2 9398 7.751 3.782 8.160 -1.2242 2.0106 2.0634 141PRO C 9399 7.340 3.708 8.041 -0.2399 0.5875 0.1448 141PRO O 9400 7.231 3.669 8.089 -0.0637 0.4059 -0.3904 142TYR N 9401 7.341 3.821 7.967 0.0005 -0.0132 -0.1801 142TYR HN 9402 7.432 3.858 7.951 -0.1880 0.4761 -0.1518 142TYR CA 9403 7.227 3.906 7.935 -0.8030 0.5849 0.7692 142TYR HA 9404 7.177 3.934 8.027 -1.8513 3.4568 -0.5807 142TYR CB 9405 7.284 4.029 7.870 0.3580 -0.0014 0.4320 142TYR HB1 9406 7.213 4.113 7.853 0.7830 1.2104 3.8774 142TYR HB2 9407 7.317 4.005 7.766 -0.6172 0.9186 -0.1085 142TYR CG 9408 7.396 4.085 7.942 -0.2711 -0.9657 0.3808 142TYR CD1 9409 7.400 4.097 8.077 -0.0526 0.3644 0.0419 142TYR HD1 9410 7.317 4.071 8.142 0.6797 2.5394 1.9567 142TYR CE1 9411 7.520 4.132 8.145 0.5663 0.1734 -0.1348 142TYR HE1 9412 7.523 4.127 8.253 1.3492 0.3831 -0.1422 142TYR CZ 9413 7.633 4.166 8.073 -0.8566 -0.3501 -0.1870 142TYR OH 9414 7.759 4.182 8.137 -0.6770 0.0202 -0.2016 142TYR HH 9415 7.829 4.161 8.075 -1.5462 0.0364 -1.2328 142TYR CD2 9416 7.508 4.124 7.869 -0.1232 -0.0215 0.2540 142TYR HD2 9417 7.509 4.121 7.761 1.6166 -1.4626 0.2452 142TYR CE2 9418 7.625 4.165 7.935 -0.6947 -0.6593 0.1724 142TYR HE2 9419 7.708 4.197 7.874 0.0178 -1.6235 0.6105 142TYR C 9420 7.118 3.836 7.849 -0.5128 -0.5091 0.6852 142TYR O 9421 7.002 3.838 7.872 -0.4146 -0.6114 0.9472 143TYR N 9422 7.163 3.769 7.742 0.2117 0.3249 -0.2451 143TYR HN 9423 7.260 3.773 7.719 0.2023 0.5408 -0.2501 143TYR CA 9424 7.089 3.673 7.658 0.0613 0.1773 0.8063 143TYR HA 9425 7.010 3.733 7.616 -0.6953 -0.2478 1.5931 143TYR CB 9426 7.185 3.629 7.540 0.1110 -0.1029 -0.0134 143TYR HB1 9427 7.276 3.586 7.586 0.2414 0.4216 0.2270 143TYR HB2 9428 7.203 3.728 7.493 -0.2732 -1.1887 -2.5807 143TYR CG 9429 7.115 3.538 7.446 1.1960 -0.3246 0.1687 143TYR CD1 9430 7.041 3.593 7.343 0.0164 0.0466 -0.1605 143TYR HD1 9431 7.044 3.700 7.325 0.8589 -0.4194 -3.4544 143TYR CE1 9432 6.960 3.516 7.256 1.3163 -0.2973 -0.1508 143TYR HE1 9433 6.902 3.560 7.177 3.8466 -1.9364 -3.1513 143TYR CZ 9434 6.940 3.384 7.292 -0.1166 0.4145 -0.0345 143TYR OH 9435 6.831 3.306 7.251 -0.9523 -0.1470 0.5557 143TYR HH 9436 6.767 3.367 7.214 -0.7234 0.5072 1.2038 143TYR CD2 9437 7.100 3.401 7.471 0.4737 0.4840 -0.0744 143TYR HD2 9438 7.149 3.352 7.554 0.2275 1.8516 0.9260 143TYR CE2 9439 7.015 3.320 7.388 0.2157 0.2978 -0.0144 143TYR HE2 9440 7.000 3.215 7.404 1.4201 0.0373 -0.4282 143TYR C 9441 7.020 3.563 7.735 -0.2549 -0.0353 -0.0340 143TYR O 9442 6.903 3.536 7.719 0.0676 0.4855 -0.1658 144ASN N 9443 7.095 3.496 7.823 -0.3599 0.2063 0.5573 144ASN HN 9444 7.193 3.515 7.828 0.0149 -1.3393 -0.1419 144ASN CA 9445 7.035 3.396 7.909 0.2688 0.8881 -0.6190 144ASN HA 9446 6.985 3.329 7.841 -0.3690 1.9451 -1.2175 144ASN CB 9447 7.135 3.322 8.002 0.1340 0.1420 0.4416 144ASN HB1 9448 7.080 3.243 8.058 -0.5700 1.7325 2.1119 144ASN HB2 9449 7.169 3.388 8.084 0.3638 -0.4069 0.7922 144ASN CG 9450 7.246 3.252 7.933 0.1000 0.5342 0.3260 144ASN OD1 9451 7.238 3.216 7.813 -0.2560 0.0058 0.1340 144ASN ND2 9452 7.349 3.230 8.016 0.3368 0.0452 -0.9355 144ASN HD21 9453 7.317 3.237 8.111 0.3131 1.4675 -1.0282 144ASN HD22 9454 7.427 3.175 7.986 0.9819 0.5461 -0.2006 144ASN C 9455 6.930 3.444 8.003 -0.6767 -0.0429 0.5885 144ASN O 9456 6.825 3.379 8.017 -0.1491 -0.3027 -0.2380 145SER N 9457 6.957 3.559 8.066 0.3806 0.6041 0.5450 145SER HN 9458 7.044 3.606 8.058 0.1580 0.7188 -2.3857 145SER CA 9459 6.878 3.612 8.182 -0.0597 0.5864 0.6233 145SER HA 9460 6.829 3.533 8.236 0.3560 -0.6198 -0.6949 145SER CB 9461 6.971 3.684 8.281 0.1827 0.1804 -0.6987 145SER HB1 9462 7.061 3.623 8.307 -0.3107 0.1360 0.9780 145SER HB2 9463 6.921 3.706 8.377 -0.1979 -1.0147 -0.5978 145SER OG 9464 7.026 3.809 8.233 -0.1975 -0.1705 0.2565 145SER HG1 9465 7.102 3.779 8.183 1.3361 0.4506 2.0721 145SER C 9466 6.762 3.705 8.153 -0.3378 -0.1086 0.1818 145SER O 9467 6.683 3.741 8.240 -0.3587 0.0547 -0.4130 146LEU N 9468 6.738 3.728 8.022 0.1833 -0.5887 -0.4943 146LEU HN 9469 6.805 3.703 7.953 -1.3521 -0.7278 -2.0198 146LEU CA 9470 6.627 3.804 7.970 -0.2665 -0.3698 -1.2632 146LEU HA 9471 6.562 3.833 8.051 0.4837 0.1260 -0.8200 146LEU CB 9472 6.684 3.923 7.898 0.3354 -0.0028 0.0995 146LEU HB1 9473 6.605 3.989 7.855 -2.2419 -3.9559 -1.7961 146LEU HB2 9474 6.744 3.895 7.808 -0.1068 1.6757 -0.7578 146LEU CG 9475 6.772 4.015 7.982 -1.0207 -0.5028 0.2905 146LEU HG 9476 6.857 3.960 8.027 0.1005 0.3174 -0.7531 146LEU CD1 9477 6.837 4.119 7.883 -0.6043 -0.3244 -0.4652 146LEU HD11 9478 6.900 4.179 7.953 -2.0243 -1.5039 1.9783 146LEU HD12 9479 6.767 4.202 7.861 0.0543 0.1688 -0.7223 146LEU HD13 9480 6.900 4.086 7.797 2.3610 1.0971 1.0053 146LEU CD2 9481 6.694 4.073 8.102 -0.6697 -0.5010 -0.1612 146LEU HD21 9482 6.772 4.139 8.146 -0.7043 0.3794 -1.3640 146LEU HD22 9483 6.670 3.994 8.177 0.0783 -0.8275 -0.2544 146LEU HD23 9484 6.605 4.124 8.060 0.6373 0.9208 -1.3437 146LEU C 9485 6.551 3.722 7.871 0.4286 0.1542 0.3017 146LEU O 9486 6.465 3.776 7.801 0.2509 -0.4549 0.3219 147GLY N 9487 6.589 3.590 7.854 0.2743 -0.0076 -0.0281 147GLY HN 9488 6.662 3.553 7.911 0.2561 -0.5392 -0.3414 147GLY CA 9489 6.523 3.492 7.768 0.2485 0.1554 -0.3132 147GLY HA1 9490 6.417 3.504 7.783 0.3832 0.7667 0.1863 147GLY HA2 9491 6.562 3.395 7.793 0.1796 -0.2880 -1.8364 147GLY C 9492 6.538 3.509 7.619 0.3381 0.3735 0.1965 147GLY O 9493 6.448 3.489 7.542 0.3260 0.1027 -0.1028 148GLY N 9494 6.649 3.549 7.567 0.2635 -0.1077 0.0905 148GLY HN 9495 6.726 3.585 7.619 0.4662 1.0451 -0.9672 148GLY CA 9496 6.683 3.548 7.425 -0.2651 0.6767 0.2312 148GLY HA1 9497 6.723 3.448 7.413 -0.9306 0.4516 -0.1629 148GLY HA2 9498 6.768 3.614 7.421 0.0447 0.2896 0.4172 148GLY C 9499 6.596 3.585 7.309 -0.5313 0.1637 -0.6476 148GLY O 9500 6.615 3.522 7.205 -0.4733 -0.0790 0.1500 149GLY N 9501 6.508 3.680 7.324 0.2633 0.6871 -0.3440 149GLY HN 9502 6.494 3.716 7.416 -1.8311 -0.0229 -0.3353 149GLY CA 9503 6.397 3.717 7.233 0.0570 0.2537 -0.6848 149GLY HA1 9504 6.442 3.750 7.141 2.8528 -0.6044 0.2541 149GLY HA2 9505 6.344 3.799 7.281 0.4843 0.2524 -0.1938 149GLY C 9506 6.305 3.614 7.195 0.1195 -0.2410 -0.5876 149GLY O 9507 6.263 3.603 7.085 0.9336 0.4107 0.0311 150ALA N 9508 6.256 3.531 7.291 0.0576 -0.2695 0.2479 150ALA HN 9509 6.289 3.546 7.384 -1.4904 -2.2547 1.1891 150ALA CA 9510 6.158 3.428 7.269 0.0566 -0.3412 0.0649 150ALA HA 9511 6.181 3.360 7.189 2.2049 0.1122 0.2456 150ALA CB 9512 6.151 3.337 7.393 0.7743 -0.2911 -0.3546 150ALA HB1 9513 6.247 3.281 7.394 0.7327 -0.3676 0.9700 150ALA HB2 9514 6.063 3.270 7.401 -0.3198 0.9976 -1.0826 150ALA HB3 9515 6.148 3.397 7.487 -2.4769 2.3912 -1.9606 150ALA C 9516 6.017 3.483 7.227 -0.9842 0.4504 -0.8063 150ALA O 9517 5.981 3.595 7.239 -0.0129 -0.6721 -0.5893 151ASN N 9518 5.928 3.389 7.181 -0.4003 0.0592 0.6491 151ASN HN 9519 5.960 3.295 7.188 0.3054 0.3495 1.4126 151ASN CA 9520 5.789 3.408 7.160 -0.1004 0.2342 0.2445 151ASN HA 9521 5.755 3.496 7.213 -0.3654 0.1869 0.1577 151ASN CB 9522 5.738 3.430 7.008 -0.3626 -0.3211 -1.2728 151ASN HB1 9523 5.628 3.444 7.019 -0.2734 -0.6558 0.1889 151ASN HB2 9524 5.743 3.338 6.946 0.4001 -0.7980 -0.5272 151ASN CG 9525 5.810 3.541 6.930 -0.1343 -0.0735 0.0213 151ASN OD1 9526 5.879 3.525 6.831 -0.5727 -0.2208 -0.5389 151ASN ND2 9527 5.768 3.665 6.969 0.2545 -0.8005 0.1343 151ASN HD21 9528 5.835 3.736 6.945 0.4433 -1.5224 -1.6587 151ASN HD22 9529 5.683 3.671 7.021 0.4040 -0.0098 0.3108 151ASN C 9530 5.722 3.292 7.221 -0.2781 0.2152 -0.6566 151ASN O 9531 5.765 3.176 7.208 0.7093 0.1152 0.0688 152MET N 9532 5.609 3.326 7.290 -0.1413 0.0285 -0.2639 152MET HN 9533 5.576 3.420 7.295 -3.9847 -1.1807 0.5814 152MET CA 9534 5.532 3.217 7.354 -0.5557 0.2210 0.0262 152MET HA 9535 5.519 3.140 7.280 -0.2805 -0.2240 0.4297 152MET CB 9536 5.596 3.156 7.491 -0.4941 -0.5409 0.8428 152MET HB1 9537 5.694 3.128 7.447 -0.2346 0.4798 0.7485 152MET HB2 9538 5.536 3.069 7.525 -0.4743 -0.7814 0.2908 152MET CG 9539 5.622 3.250 7.609 -0.3156 0.7531 -0.3047 152MET HG1 9540 5.628 3.179 7.694 -1.6584 -0.0619 -0.8571 152MET HG2 9541 5.530 3.308 7.633 -1.6014 -1.6401 0.9908 152MET SD 9542 5.771 3.344 7.578 -0.0346 0.2362 0.1471 152MET CE 9543 5.891 3.208 7.622 -0.0393 0.2559 -0.3301 152MET HE1 9544 5.992 3.253 7.612 0.2977 -0.0234 1.4730 152MET HE2 9545 5.876 3.124 7.551 -3.5156 0.2597 0.2025 152MET HE3 9546 5.868 3.168 7.723 0.8433 -1.3273 -0.7324 152MET C 9547 5.404 3.285 7.396 -0.1064 0.8976 0.2687 152MET O 9548 5.402 3.413 7.390 -0.2571 -0.1256 -0.3810 153VAL N 9549 5.297 3.214 7.433 0.1713 0.3824 -0.6062 153VAL HN 9550 5.293 3.114 7.435 0.0014 0.3769 -1.0256 153VAL CA 9551 5.173 3.288 7.473 -0.6995 -0.1658 -0.4179 153VAL HA 9552 5.149 3.365 7.401 -1.7132 0.5438 0.6476 153VAL CB 9553 5.048 3.204 7.487 -1.3028 0.2347 -0.3322 153VAL HB 9554 5.047 3.137 7.576 2.0868 0.4711 -0.0007 153VAL CG1 9555 4.934 3.305 7.491 0.1226 0.0432 0.4143 153VAL HG11 9556 4.941 3.375 7.405 2.5075 1.4813 1.6970 153VAL HG12 9557 4.938 3.368 7.582 0.7096 0.1451 0.3216 153VAL HG13 9558 4.841 3.245 7.502 -0.1505 0.1865 -0.9025 153VAL CG2 9559 5.039 3.119 7.362 0.5652 -0.0807 -0.2349 153VAL HG21 9560 4.939 3.072 7.365 1.3089 -1.7148 2.4842 153VAL HG22 9561 5.118 3.042 7.369 -0.6114 -1.4646 -1.5210 153VAL HG23 9562 5.058 3.182 7.272 -0.5441 -0.3038 -0.6377 153VAL C 9563 5.202 3.354 7.611 0.0512 0.4373 -0.4290 153VAL O 9564 5.270 3.289 7.694 0.1017 -0.4054 -0.4765 154ALA N 9565 5.161 3.480 7.635 0.1713 -0.2439 0.0951 154ALA HN 9566 5.131 3.540 7.562 -0.7186 0.2751 0.8652 154ALA CA 9567 5.168 3.546 7.762 0.6035 0.5150 0.1848 154ALA HA 9568 5.273 3.539 7.787 1.0175 -0.6309 -1.6916 154ALA CB 9569 5.123 3.690 7.734 0.6146 0.2622 0.7076 154ALA HB1 9570 5.078 3.740 7.822 -3.3437 -1.5025 -0.1050 154ALA HB2 9571 5.034 3.681 7.668 -0.2145 0.6008 1.7541 154ALA HB3 9572 5.205 3.753 7.693 0.7822 -1.0996 -1.1832 154ALA C 9573 5.077 3.486 7.874 -0.3880 0.2695 0.3302 154ALA O 9574 4.977 3.422 7.841 -0.3173 0.3745 0.5190 155PRO N 9575 5.110 3.498 7.998 -0.3211 -0.0978 -0.3771 155PRO CD 9576 5.245 3.537 8.038 -0.6185 -0.5384 0.1645 155PRO HD1 9577 5.271 3.635 7.991 -1.0222 0.1302 1.2827 155PRO HD2 9578 5.308 3.461 7.988 0.7390 0.4424 0.3038 155PRO CA 9579 5.025 3.477 8.121 -0.0725 0.7646 0.4381 155PRO HA 9580 5.027 3.372 8.147 0.2136 0.6578 -0.0077 155PRO CB 9581 5.105 3.544 8.228 0.1506 0.2998 -0.0957 155PRO HB1 9582 5.078 3.520 8.333 -0.2605 1.6949 0.1397 155PRO HB2 9583 5.088 3.654 8.233 -0.7099 0.3196 -2.5393 155PRO CG 9584 5.252 3.521 8.191 -0.2092 0.3535 0.2040 155PRO HG1 9585 5.321 3.590 8.245 0.2283 -1.1971 1.7324 155PRO HG2 9586 5.281 3.420 8.225 -2.2285 -0.5615 -0.6634 155PRO C 9587 4.879 3.523 8.106 -0.1737 0.2021 -0.1310 155PRO O 9588 4.852 3.639 8.074 0.2309 -0.7209 0.1384 156GLY N 9589 4.784 3.437 8.146 -0.3005 0.7164 0.0244 156GLY HN 9590 4.813 3.344 8.166 -2.6470 0.1524 1.2011 156GLY CA 9591 4.636 3.467 8.134 0.0183 -0.5667 0.5925 156GLY HA1 9592 4.620 3.556 8.193 2.0415 1.1360 -1.2751 156GLY HA2 9593 4.594 3.374 8.169 0.1180 -1.2007 -0.9152 156GLY C 9594 4.583 3.508 7.998 -0.5893 0.9551 -0.6793 156GLY O 9595 4.495 3.596 7.993 0.2128 -0.6128 -0.2543 157TYR N 9596 4.629 3.444 7.885 -0.4427 0.1977 -0.1991 157TYR HN 9597 4.695 3.372 7.907 0.5323 0.6778 -1.4192 157TYR CA 9598 4.588 3.475 7.745 -0.4834 -1.0038 0.5848 157TYR HA 9599 4.490 3.517 7.760 -0.1447 -0.0383 0.1600 157TYR CB 9600 4.675 3.579 7.668 0.1578 -0.1071 0.2042 157TYR HB1 9601 4.659 3.565 7.559 -1.2081 1.2863 0.1859 157TYR HB2 9602 4.782 3.573 7.700 0.6637 2.5404 -0.7500 157TYR CG 9603 4.634 3.715 7.697 0.5127 0.5141 0.8889 157TYR CD1 9604 4.566 3.794 7.601 0.5806 -0.1595 0.2745 157TYR HD1 9605 4.544 3.745 7.507 0.6196 -0.2347 0.3046 157TYR CE1 9606 4.539 3.934 7.624 0.7342 -0.6136 -0.1084 157TYR HE1 9607 4.497 3.992 7.543 2.3574 0.5048 -0.2082 157TYR CZ 9608 4.592 3.990 7.742 -0.0092 -0.0491 0.4765 157TYR OH 9609 4.566 4.127 7.762 0.3092 0.4799 0.3340 157TYR HH 9610 4.530 4.160 7.679 1.6944 -0.1302 -0.5457 157TYR CD2 9611 4.671 3.769 7.814 -0.5104 -0.4031 -0.8437 157TYR HD2 9612 4.721 3.717 7.894 -0.3715 0.0900 -0.6002 157TYR CE2 9613 4.644 3.907 7.842 0.0365 0.0615 0.6500 157TYR HE2 9614 4.668 3.948 7.940 1.1097 1.7070 -0.2486 157TYR C 9615 4.558 3.347 7.679 0.4992 -0.4082 0.4687 157TYR O 9616 4.631 3.250 7.678 -0.3127 0.2065 -0.9900 158SER N 9617 4.439 3.333 7.615 0.3558 -0.0946 -0.5383 158SER HN 9618 4.380 3.412 7.598 -2.2907 -2.1706 -1.5551 158SER CA 9619 4.398 3.207 7.549 0.0046 -0.1731 -0.4732 158SER HA 9620 4.403 3.127 7.621 1.0799 1.3785 1.2875 158SER CB 9621 4.249 3.220 7.492 -0.1287 0.1201 -0.2340 158SER HB1 9622 4.260 3.300 7.416 -0.8198 1.3741 0.9486 158SER HB2 9623 4.175 3.256 7.566 2.1505 2.1827 1.1603 158SER OG 9624 4.196 3.099 7.433 -0.4200 0.2846 -0.2126 158SER HG1 9625 4.173 3.040 7.505 -0.9333 -0.9345 -1.3310 158SER C 9626 4.486 3.161 7.434 -0.1742 -0.3971 -0.6493 158SER O 9627 4.545 3.241 7.364 0.1235 0.0222 -0.1852 159THR N 9628 4.503 3.031 7.421 -0.2640 0.3997 0.1460 159THR HN 9629 4.479 2.969 7.495 -2.0406 1.4934 0.5568 159THR CA 9630 4.573 2.975 7.309 0.4991 -0.6450 0.7092 159THR HA 9631 4.670 3.020 7.299 0.4750 -0.4755 1.1910 159THR CB 9632 4.584 2.826 7.322 0.1306 -0.0779 -0.6009 159THR HB 9633 4.483 2.779 7.324 -0.2722 0.7892 1.1885 159THR OG1 9634 4.661 2.785 7.437 -0.5838 -0.6871 -0.6128 159THR HG1 9635 4.755 2.798 7.426 -0.6709 0.2403 -0.2973 159THR CG2 9636 4.661 2.755 7.208 0.4617 0.6277 -0.2477 159THR HG21 9637 4.636 2.774 7.102 0.3351 -0.6601 -0.4662 159THR HG22 9638 4.643 2.646 7.215 -0.3232 0.6129 -2.0166 159THR HG23 9639 4.770 2.777 7.214 0.4869 0.3377 0.5184 159THR C 9640 4.487 2.992 7.182 -0.7559 1.0613 -0.4409 159THR O 9641 4.540 3.010 7.075 -0.7370 0.0031 0.1090 160GLY N 9642 4.356 3.001 7.204 -0.1320 0.6257 -0.2482 160GLY HN 9643 4.326 2.991 7.299 1.2620 -1.4137 0.0340 160GLY CA 9644 4.260 3.034 7.101 -0.5482 -0.8597 0.4240 160GLY HA1 9645 4.160 3.006 7.131 -0.8847 0.2979 0.4287 160GLY HA2 9646 4.286 2.984 7.009 0.0890 1.9727 -1.0573 160GLY C 9647 4.265 3.179 7.057 0.3653 0.4482 0.4785 160GLY O 9648 4.258 3.216 6.940 -0.1618 -0.4384 -0.2279 161THR N 9649 4.293 3.268 7.155 -0.3523 -0.1910 0.0527 161THR HN 9650 4.305 3.240 7.250 -0.2848 -0.6810 -0.0995 161THR CA 9651 4.323 3.409 7.119 -0.1852 -0.6138 -0.3521 161THR HA 9652 4.251 3.446 7.048 1.3220 1.3459 -0.9775 161THR CB 9653 4.340 3.503 7.233 -0.0610 -0.2307 0.1484 161THR HB 9654 4.418 3.466 7.303 -0.7898 -0.6905 0.7381 161THR OG1 9655 4.223 3.502 7.317 0.6213 0.1998 -0.1493 161THR HG1 9656 4.247 3.563 7.387 1.5270 0.8710 -1.0017 161THR CG2 9657 4.372 3.645 7.166 -0.3045 0.0025 0.6043 161THR HG21 9658 4.303 3.650 7.078 2.3492 -0.1091 -1.6178 161THR HG22 9659 4.474 3.665 7.128 -1.6661 1.1250 -2.8764 161THR HG23 9660 4.339 3.722 7.239 0.7665 0.9683 0.0910 161THR C 9661 4.453 3.408 7.039 -0.5545 -0.9482 -0.2412 161THR O 9662 4.468 3.465 6.930 0.0965 -0.1283 -0.0343 162ALA N 9663 4.561 3.339 7.091 -0.1514 -0.1044 -0.2223 162ALA HN 9664 4.548 3.297 7.181 -2.6724 1.7508 0.4061 162ALA CA 9665 4.700 3.334 7.042 -0.5391 0.9498 -0.2547 162ALA HA 9666 4.734 3.436 7.038 -1.0444 1.1052 -0.6334 162ALA CB 9667 4.785 3.244 7.139 -0.3391 -0.1473 -0.3965 162ALA HB1 9668 4.889 3.256 7.102 -0.3456 1.6816 0.0834 162ALA HB2 9669 4.751 3.138 7.143 -2.5475 0.5395 1.5126 162ALA HB3 9670 4.779 3.291 7.240 -0.1329 -0.1067 -0.4038 162ALA C 9671 4.708 3.289 6.900 0.7493 -0.4238 -0.0723 162ALA O 9672 4.767 3.362 6.825 -1.0126 -0.6213 0.3330 163VAL N 9673 4.641 3.180 6.865 -0.3242 0.6469 0.5825 163VAL HN 9674 4.587 3.116 6.920 -0.2791 -0.9146 -1.0839 163VAL CA 9675 4.645 3.141 6.725 -0.0626 -0.1093 0.4145 163VAL HA 9676 4.750 3.133 6.701 0.5065 1.2602 2.2231 163VAL CB 9677 4.584 3.007 6.700 0.3739 -0.1949 -0.0484 163VAL HB 9678 4.483 3.009 6.745 1.4311 0.6829 2.4417 163VAL CG1 9679 4.576 2.970 6.554 -0.2538 -0.3897 0.6185 163VAL HG11 9680 4.559 2.861 6.542 1.8469 -0.9716 2.3413 163VAL HG12 9681 4.666 3.009 6.501 -0.2579 1.4744 1.8917 163VAL HG13 9682 4.498 3.033 6.506 0.2838 0.0578 0.3196 163VAL CG2 9683 4.661 2.898 6.773 0.2943 -0.5657 -0.2129 163VAL HG21 9684 4.672 2.926 6.880 1.0757 -0.4940 -0.2997 163VAL HG22 9685 4.761 2.881 6.726 0.2248 1.0774 -1.0353 163VAL HG23 9686 4.599 2.806 6.767 -1.4631 0.6015 -0.6192 163VAL C 9687 4.578 3.249 6.632 0.4439 0.6220 0.1281 163VAL O 9688 4.628 3.289 6.526 0.4134 0.4730 -0.0293 164GLY N 9689 4.461 3.295 6.673 -0.3256 0.2976 -0.2141 164GLY HN 9690 4.436 3.267 6.766 0.0501 0.2526 -0.1248 164GLY CA 9691 4.377 3.393 6.600 -0.4730 0.5561 -0.6247 164GLY HA1 9692 4.289 3.417 6.658 -0.5559 -0.8759 -0.1137 164GLY HA2 9693 4.350 3.364 6.500 2.0151 -0.0631 -1.1820 164GLY C 9694 4.448 3.524 6.583 -0.5916 -0.7657 -0.4632 164GLY O 9695 4.447 3.578 6.471 -0.0279 -0.5384 0.0994 165ALA N 9696 4.516 3.574 6.687 0.6595 -0.7809 -0.2673 165ALA HN 9697 4.518 3.535 6.778 -0.7862 0.2440 0.2280 165ALA CA 9698 4.596 3.694 6.677 -0.3843 0.1367 0.1191 165ALA HA 9699 4.541 3.778 6.638 -0.2060 -0.6286 -1.9305 165ALA CB 9700 4.653 3.726 6.817 0.2190 -0.1865 0.0770 165ALA HB1 9701 4.694 3.633 6.861 3.1514 0.5443 -0.8618 165ALA HB2 9702 4.569 3.755 6.884 -1.0591 2.5239 -2.4457 165ALA HB3 9703 4.728 3.806 6.801 0.8277 -1.0188 -1.5869 165ALA C 9704 4.714 3.682 6.581 -0.3549 -0.0656 -0.2233 165ALA O 9705 4.747 3.769 6.495 -0.3080 0.0611 -0.1097 166GLU N 9706 4.788 3.567 6.575 0.7876 -0.1121 0.0011 166GLU HN 9707 4.759 3.503 6.646 2.3521 0.3061 1.0799 166GLU CA 9708 4.886 3.544 6.472 -0.4615 0.0691 -0.4144 166GLU HA 9709 4.955 3.627 6.484 2.3787 -1.9752 -1.5545 166GLU CB 9710 4.976 3.418 6.503 0.0559 0.0598 0.1385 166GLU HB1 9711 5.046 3.398 6.419 0.4310 0.3298 0.3852 166GLU HB2 9712 4.910 3.330 6.523 -0.5301 0.7010 1.1200 166GLU CG 9713 5.068 3.441 6.630 -0.1463 -0.3966 0.0431 166GLU HG1 9714 5.097 3.343 6.674 -1.7718 -2.3275 -2.8802 166GLU HG2 9715 5.011 3.478 6.719 -0.9775 0.1566 -0.7009 166GLU CD 9716 5.184 3.533 6.605 0.0145 -0.1163 -0.3653 166GLU OE1 9717 5.241 3.532 6.492 -0.4623 0.1539 -0.2384 166GLU OE2 9718 5.222 3.604 6.700 -0.1482 0.3673 0.0650 166GLU C 9719 4.828 3.548 6.327 -1.1426 -0.4181 -0.7259 166GLU O 9720 4.892 3.604 6.239 0.5811 0.1388 0.2414 167ILE N 9721 4.717 3.481 6.302 0.6121 0.2498 -0.2918 167ILE HN 9722 4.679 3.433 6.381 2.0892 0.6291 0.7115 167ILE CA 9723 4.654 3.469 6.174 0.7968 0.3783 0.0072 167ILE HA 9724 4.731 3.432 6.109 -0.3109 -1.1962 -0.4463 167ILE CB 9725 4.535 3.372 6.182 -0.3698 0.7605 -0.1710 167ILE HB 9726 4.483 3.402 6.275 -1.0557 2.8179 -1.1499 167ILE CG2 9727 4.442 3.372 6.058 0.0865 -0.2675 0.8879 167ILE HG21 9728 4.405 3.476 6.047 0.4869 -0.1246 0.8567 167ILE HG22 9729 4.356 3.304 6.069 -0.0907 -0.4164 -1.1070 167ILE HG23 9730 4.509 3.345 5.974 1.6053 3.9993 0.4612 167ILE CG1 9731 4.595 3.229 6.198 0.2195 0.2453 -0.2122 167ILE HG11 9732 4.676 3.229 6.274 -3.5172 0.3217 4.1835 167ILE HG12 9733 4.633 3.198 6.098 -1.3666 1.1701 -1.1606 167ILE CD 9734 4.488 3.125 6.234 -0.7042 -0.3365 -1.0475 167ILE HD1 9735 4.409 3.119 6.156 -2.5340 3.7064 0.2479 167ILE HD2 9736 4.441 3.170 6.324 -2.2043 1.0416 -2.4410 167ILE HD3 9737 4.535 3.026 6.255 3.7013 1.7609 0.0568 167ILE C 9738 4.606 3.602 6.125 -0.1904 -0.2542 0.1953 167ILE O 9739 4.652 3.632 6.014 -0.2074 -0.4599 -0.8183 168ILE N 9740 4.533 3.686 6.198 -0.4051 0.2276 -0.3757 168ILE HN 9741 4.504 3.663 6.291 0.1920 -0.3593 -0.3274 168ILE CA 9742 4.499 3.825 6.159 -0.0409 0.7560 -0.0078 168ILE HA 9743 4.458 3.816 6.059 0.6303 -0.4116 -0.1911 168ILE CB 9744 4.387 3.872 6.250 0.5354 0.1627 0.5894 168ILE HB 9745 4.320 3.785 6.259 1.5389 -0.5217 1.8859 168ILE CG2 9746 4.446 3.910 6.384 0.0785 -0.0024 -0.4677 168ILE HG21 9747 4.506 3.824 6.421 1.4983 0.6653 -1.1420 168ILE HG22 9748 4.361 3.937 6.451 0.0604 -2.4930 0.6490 168ILE HG23 9749 4.518 3.994 6.375 1.4534 -1.0150 0.4098 168ILE CG1 9750 4.299 3.988 6.193 -0.6145 0.1716 -0.5014 168ILE HG11 9751 4.360 4.080 6.185 -0.9304 0.3768 -0.5540 168ILE HG12 9752 4.219 4.003 6.268 -0.4104 -0.0920 -0.2229 168ILE CD 9753 4.243 3.962 6.056 0.0379 -0.2012 0.6942 168ILE HD1 9754 4.166 3.883 6.055 -1.0072 0.7850 -0.1269 168ILE HD2 9755 4.315 3.929 5.978 -1.1499 2.3172 -1.6510 168ILE HD3 9756 4.179 4.044 6.016 -0.6774 -1.5923 -1.1452 168ILE C 9757 4.621 3.920 6.150 0.0053 -0.0421 -0.2729 168ILE O 9758 4.634 4.009 6.070 -0.5307 -0.0441 0.1925 169GLY N 9759 4.720 3.910 6.239 -0.6714 0.1283 0.1419 169GLY HN 9760 4.711 3.849 6.317 -1.4255 0.1915 0.1072 169GLY CA 9761 4.847 3.989 6.233 -0.5461 0.3574 -0.0454 169GLY HA1 9762 4.902 3.953 6.319 1.3807 0.9620 -0.9579 169GLY HA2 9763 4.823 4.094 6.238 -0.9465 0.2998 -0.6741 169GLY C 9764 4.932 3.960 6.111 0.3104 0.6842 -0.9757 169GLY O 9765 5.002 4.038 6.051 -0.1965 -0.8421 -0.2893 170THR N 9766 4.937 3.830 6.074 0.5560 -0.4052 -0.4857 170THR HN 9767 4.892 3.761 6.131 -0.1636 -1.3024 -2.0946 170THR CA 9768 5.010 3.781 5.957 0.4598 0.1689 0.3281 170THR HA 9769 5.108 3.826 5.956 0.8639 -0.6829 0.7345 170THR CB 9770 5.054 3.637 5.954 0.0710 0.6282 -0.4439 170THR HB 9771 4.967 3.567 5.949 0.2250 0.4734 -1.1025 170THR OG1 9772 5.127 3.601 6.066 -0.4835 0.1016 0.1237 170THR HG1 9773 5.062 3.597 6.137 -0.5369 -1.5502 0.0301 170THR CG2 9774 5.150 3.611 5.837 -0.5725 -0.1332 -0.3683 170THR HG21 9775 5.202 3.512 5.835 2.5533 1.3932 -1.0783 170THR HG22 9776 5.217 3.699 5.831 1.3728 -1.4741 0.6510 170THR HG23 9777 5.101 3.615 5.737 2.5037 0.7745 -1.9737 170THR C 9778 4.936 3.815 5.832 0.1561 0.3565 1.1699 170THR O 9779 4.992 3.848 5.726 -0.1926 0.6365 -0.0044 171PHE N 9780 4.803 3.817 5.837 -0.8897 0.0926 0.0399 171PHE HN 9781 4.747 3.787 5.913 0.8098 0.9137 1.6926 171PHE CA 9782 4.716 3.856 5.726 -0.0415 -0.0547 0.1277 171PHE HA 9783 4.750 3.789 5.648 0.1981 -0.6465 0.7277 171PHE CB 9784 4.571 3.831 5.760 0.2746 0.2638 0.4772 171PHE HB1 9785 4.552 3.904 5.843 0.8246 0.0421 0.8001 171PHE HB2 9786 4.551 3.731 5.805 -1.0764 0.8363 1.2346 171PHE CG 9787 4.471 3.852 5.642 0.0936 0.6194 0.6242 171PHE CD1 9788 4.419 3.745 5.572 0.0595 -0.6081 0.1419 171PHE HD1 9789 4.453 3.650 5.610 0.5659 0.0204 1.3370 171PHE CE1 9790 4.317 3.759 5.482 0.0358 0.6387 0.3847 171PHE HE1 9791 4.274 3.679 5.423 2.9644 -0.6949 -0.0914 171PHE CZ 9792 4.250 3.890 5.467 0.3238 0.2095 -0.5655 171PHE HZ 9793 4.163 3.900 5.404 -0.1599 0.3382 0.1072 171PHE CD2 9794 4.418 3.980 5.608 -0.0785 0.3178 0.2226 171PHE HD2 9795 4.454 4.068 5.660 -0.4681 0.8900 -0.4647 171PHE CE2 9796 4.310 3.998 5.531 -0.0032 -0.3564 0.1346 171PHE HE2 9797 4.269 4.098 5.521 -2.1140 -1.3267 -1.9228 171PHE C 9798 4.744 3.997 5.678 -0.5422 0.0431 -0.1378 171PHE O 9799 4.760 4.023 5.560 -0.0204 -0.3720 -0.8059 172VAL N 9800 4.765 4.091 5.778 0.5867 -0.3081 0.6278 172VAL HN 9801 4.749 4.061 5.872 -1.1130 -0.2189 0.3984 172VAL CA 9802 4.797 4.234 5.745 -0.6399 0.5159 0.1938 172VAL HA 9803 4.719 4.256 5.673 0.6051 -0.7879 -1.6548 172VAL CB 9804 4.792 4.321 5.865 -0.0379 0.2778 -0.3898 172VAL HB 9805 4.839 4.271 5.951 -2.7162 0.3636 1.2474 172VAL CG1 9806 4.870 4.462 5.839 0.6557 0.5011 1.2556 172VAL HG11 9807 4.882 4.526 5.929 0.0490 1.1465 0.8903 172VAL HG12 9808 4.823 4.513 5.752 1.4294 3.5350 2.4933 172VAL HG13 9809 4.975 4.432 5.818 -0.6847 -3.7250 -0.7672 172VAL CG2 9810 4.647 4.344 5.906 -0.5362 -0.6281 -0.0421 172VAL HG21 9811 4.592 4.384 5.818 -0.5072 -0.9817 -0.2206 172VAL HG22 9812 4.649 4.414 5.993 1.1545 -1.7902 0.9112 172VAL HG23 9813 4.589 4.261 5.950 1.8344 -1.4235 1.7489 172VAL C 9814 4.926 4.245 5.661 0.1934 0.1389 -0.8116 172VAL O 9815 4.933 4.295 5.553 -0.2233 -0.2587 0.8951 173LEU N 9816 5.031 4.180 5.715 0.2801 0.3027 0.0450 173LEU HN 9817 5.026 4.145 5.808 -0.7506 -0.4379 -0.2675 173LEU CA 9818 5.156 4.162 5.648 0.0944 0.9907 0.7088 173LEU HA 9819 5.196 4.262 5.645 0.0707 1.0693 2.1648 173LEU CB 9820 5.247 4.077 5.742 0.1856 -0.4060 0.2935 173LEU HB1 9821 5.200 3.979 5.766 0.0095 -0.2759 0.4873 173LEU HB2 9822 5.254 4.128 5.840 -2.1639 -0.0269 0.3254 173LEU CG 9823 5.387 4.056 5.694 0.1504 -0.0816 0.5397 173LEU HG 9824 5.386 3.986 5.608 -1.8077 -1.9410 1.9527 173LEU CD1 9825 5.452 4.185 5.650 0.7839 0.3385 0.3005 173LEU HD11 9826 5.403 4.233 5.562 0.6574 -0.8105 -0.2775 173LEU HD12 9827 5.561 4.173 5.632 0.8002 0.6478 0.1799 173LEU HD13 9828 5.448 4.250 5.740 -0.2470 -1.6014 1.7191 173LEU CD2 9829 5.471 3.998 5.809 -0.5446 0.6274 -0.0925 173LEU HD21 9830 5.477 4.074 5.890 1.5107 0.9753 -0.5065 173LEU HD22 9831 5.573 3.980 5.770 0.0882 2.9844 0.3534 173LEU HD23 9832 5.428 3.902 5.847 -0.6782 -1.0889 -4.0927 173LEU C 9833 5.156 4.093 5.510 0.6497 0.3257 -0.4472 173LEU O 9834 5.191 4.155 5.410 0.2927 0.6669 0.5550 174VAL N 9835 5.098 3.966 5.503 0.2197 0.0368 -0.2133 174VAL HN 9836 5.062 3.927 5.588 2.3373 0.4304 0.9365 174VAL CA 9837 5.091 3.896 5.373 -0.7226 -0.4019 0.2265 174VAL HA 9838 5.190 3.908 5.332 -1.1494 -1.5155 -1.1947 174VAL CB 9839 5.073 3.753 5.402 -0.3458 -0.0593 -0.0738 174VAL HB 9840 4.975 3.738 5.452 0.3992 -1.1172 1.1454 174VAL CG1 9841 5.078 3.672 5.270 0.1832 1.1317 0.5200 174VAL HG11 9842 5.163 3.707 5.209 1.7195 -2.8109 0.0928 174VAL HG12 9843 4.978 3.686 5.223 -2.5385 -3.7176 3.8993 174VAL HG13 9844 5.082 3.561 5.274 -2.4030 0.9946 1.4418 174VAL CG2 9845 5.188 3.690 5.485 -0.0915 0.0781 -0.1240 174VAL HG21 9846 5.170 3.588 5.526 0.2222 1.0681 2.7275 174VAL HG22 9847 5.214 3.752 5.574 0.6527 1.0101 -0.9749 174VAL HG23 9848 5.281 3.683 5.426 -0.0677 -3.2021 0.1027 174VAL C 9849 5.007 3.966 5.262 0.1081 -0.3813 -0.3230 174VAL O 9850 5.035 3.961 5.145 -0.7816 -0.5528 0.2462 175TYR N 9851 4.900 4.034 5.308 0.0091 -0.4009 0.3861 175TYR HN 9852 4.862 4.040 5.400 -0.4219 1.0610 0.1449 175TYR CA 9853 4.819 4.124 5.220 -0.5003 -0.0360 -0.3074 175TYR HA 9854 4.794 4.070 5.129 1.7103 0.7143 -1.4354 175TYR CB 9855 4.693 4.164 5.297 0.7649 0.3720 -0.3523 175TYR HB1 9856 4.706 4.196 5.402 1.6849 -2.3335 0.4444 175TYR HB2 9857 4.631 4.074 5.313 0.2408 1.0559 1.8574 175TYR CG 9858 4.602 4.270 5.233 -0.0682 0.0031 -0.2894 175TYR CD1 9859 4.559 4.261 5.096 -0.2273 0.4411 -0.3782 175TYR HD1 9860 4.593 4.179 5.034 2.3562 1.8109 -0.9327 175TYR CE1 9861 4.479 4.361 5.044 -0.2558 0.4689 0.4101 175TYR HE1 9862 4.444 4.371 4.942 -1.8774 1.1868 0.9885 175TYR CZ 9863 4.432 4.463 5.127 -0.5723 0.0033 0.1993 175TYR OH 9864 4.350 4.562 5.075 0.1666 -0.1651 0.5678 175TYR HH 9865 4.346 4.567 4.979 1.2377 -0.0056 0.5125 175TYR CD2 9866 4.558 4.377 5.316 0.1000 -0.8377 -0.3303 175TYR HD2 9867 4.573 4.388 5.422 -3.7848 0.6552 0.2192 175TYR CE2 9868 4.466 4.470 5.260 -0.2802 0.0186 0.4636 175TYR HE2 9869 4.418 4.548 5.316 0.0373 0.8974 -0.4541 175TYR C 9870 4.896 4.245 5.169 -0.1515 0.2445 -0.3126 175TYR O 9871 4.892 4.276 5.048 -0.8689 -0.0958 -0.5149 176THR N 9872 4.980 4.312 5.260 -0.2586 -0.2370 -0.0809 176THR HN 9873 4.989 4.284 5.355 -1.1170 -0.0051 0.0821 176THR CA 9874 5.070 4.411 5.212 -0.2775 -0.5810 0.8235 176THR HA 9875 5.019 4.496 5.168 0.7043 -1.1590 -1.5964 176THR CB 9876 5.149 4.477 5.323 -0.2887 -0.2702 -0.6236 176THR HB 9877 5.222 4.408 5.370 -1.0391 -0.9462 -0.4334 176THR OG1 9878 5.054 4.518 5.424 -0.0640 -0.2028 0.4265 176THR HG1 9879 5.014 4.436 5.453 0.4261 -0.4954 0.2908 176THR CG2 9880 5.222 4.599 5.270 0.1017 -0.9536 0.1153 176THR HG21 9881 5.306 4.580 5.201 0.9936 -0.6629 1.1009 176THR HG22 9882 5.258 4.669 5.349 -2.1629 0.4326 0.0193 176THR HG23 9883 5.148 4.665 5.221 -0.3825 -1.6836 -0.1543 176THR C 9884 5.171 4.359 5.106 0.2925 -0.5102 0.4491 176THR O 9885 5.180 4.412 4.992 -0.3830 -0.0350 -0.2976 177VAL N 9886 5.231 4.247 5.136 0.0808 0.2457 -0.2428 177VAL HN 9887 5.226 4.203 5.226 -0.2410 0.8130 0.0222 177VAL CA 9888 5.342 4.189 5.059 0.6116 -0.0152 -0.5571 177VAL HA 9889 5.418 4.266 5.048 0.3326 0.8177 2.5071 177VAL CB 9890 5.400 4.063 5.123 -0.5837 0.3937 -0.5103 177VAL HB 9891 5.312 3.998 5.143 -0.5564 0.7077 0.6900 177VAL CG1 9892 5.492 3.995 5.025 -0.1340 0.0656 0.4719 177VAL HG11 9893 5.447 3.944 4.937 0.8811 0.1989 -0.1477 177VAL HG12 9894 5.550 3.909 5.065 1.2357 -0.2504 -1.9538 177VAL HG13 9895 5.556 4.074 4.980 -1.2464 1.1231 0.7179 177VAL CG2 9896 5.475 4.090 5.257 -0.2778 -0.3800 -0.1021 177VAL HG21 9897 5.426 4.180 5.299 0.3888 0.0741 -0.2696 177VAL HG22 9898 5.580 4.121 5.235 -0.6623 1.7826 0.7846 177VAL HG23 9899 5.458 4.000 5.319 -2.4533 0.8358 1.2032 177VAL C 9900 5.294 4.160 4.919 0.2093 0.6160 0.3554 177VAL O 9901 5.354 4.195 4.823 0.1259 -0.0294 -0.7088 178PHE N 9902 5.170 4.101 4.913 -0.0319 0.5774 0.3307 178PHE HN 9903 5.132 4.076 5.002 1.7935 -0.9194 0.7436 178PHE CA 9904 5.105 4.075 4.795 -0.1971 -0.2050 -0.0330 178PHE HA 9905 5.170 4.015 4.733 0.1868 0.1532 0.0176 178PHE CB 9906 4.976 3.995 4.825 0.0833 1.3956 -0.0782 178PHE HB1 9907 4.921 3.998 4.728 0.1138 1.3500 -0.0967 178PHE HB2 9908 4.905 4.027 4.905 -1.0852 2.5573 -1.5037 178PHE CG 9909 4.991 3.845 4.831 -0.1594 0.3117 -0.1143 178PHE CD1 9910 4.926 3.772 4.930 0.2615 0.4042 0.5597 178PHE HD1 9911 4.851 3.815 4.994 -0.1808 -2.6351 2.2973 178PHE CE1 9912 4.942 3.632 4.947 -0.1154 0.3911 -0.2347 178PHE HE1 9913 4.897 3.588 5.035 -0.9761 1.2632 -0.2339 178PHE CZ 9914 5.021 3.563 4.856 -0.3540 0.0713 0.1234 178PHE HZ 9915 5.039 3.458 4.874 2.8402 0.8846 2.6361 178PHE CD2 9916 5.058 3.768 4.739 -0.4366 -0.0716 -0.0862 178PHE HD2 9917 5.099 3.821 4.654 -0.5211 1.6551 0.8952 178PHE CE2 9918 5.073 3.625 4.746 -0.1984 -0.2328 -0.3846 178PHE HE2 9919 5.133 3.569 4.676 0.9455 -0.1749 0.5097 178PHE C 9920 5.075 4.201 4.719 0.9584 0.1383 0.1055 178PHE O 9921 5.099 4.211 4.598 0.3925 -0.1064 -0.5843 179SER N 9922 5.014 4.305 4.781 -1.0347 0.7571 0.1975 179SER HN 9923 4.981 4.289 4.874 -1.4149 0.6324 0.0428 179SER CA 9924 4.984 4.434 4.719 -0.3529 -0.1738 0.4309 179SER HA 9925 4.914 4.416 4.638 0.5260 1.5369 -0.7727 179SER CB 9926 4.909 4.521 4.821 0.3451 0.2711 0.0039 179SER HB1 9927 4.872 4.622 4.795 0.0994 0.6893 1.8450 179SER HB2 9928 4.975 4.525 4.911 1.0668 -1.2994 -0.4216 179SER OG 9929 4.795 4.441 4.870 -0.2067 -0.4350 -0.2828 179SER HG1 9930 4.812 4.386 4.947 0.6924 -0.4591 -0.4920 179SER C 9931 5.110 4.503 4.673 0.2001 -0.1400 0.2984 179SER O 9932 5.113 4.570 4.570 0.6900 0.1611 -0.0870 180ALA N 9933 5.222 4.484 4.741 -0.3607 -0.6024 -0.0987 180ALA HN 9934 5.214 4.442 4.831 0.2977 -0.0651 0.2238 180ALA CA 9935 5.352 4.532 4.704 -0.9653 -0.2012 0.4817 180ALA HA 9936 5.331 4.636 4.686 1.9482 0.4201 0.1640 180ALA CB 9937 5.440 4.524 4.825 -0.3640 -0.0997 0.5887 180ALA HB1 9938 5.448 4.420 4.865 1.6736 0.5729 2.0989 180ALA HB2 9939 5.405 4.580 4.914 0.7573 1.1411 0.2741 180ALA HB3 9940 5.543 4.562 4.809 0.0796 -1.7852 -0.8876 180ALA C 9941 5.424 4.472 4.585 -0.1346 -0.8435 0.1360 180ALA O 9942 5.525 4.527 4.544 -0.5199 -0.1440 0.8571 181THR N 9943 5.386 4.360 4.533 -0.4622 -0.2781 -0.1038 181THR HN 9944 5.306 4.309 4.564 -0.7467 -1.6057 -2.7157 181THR CA 9945 5.447 4.279 4.423 -0.7729 -0.1877 0.4670 181THR HA 9946 5.551 4.260 4.444 -0.6191 -0.1187 -0.1996 181THR CB 9947 5.384 4.136 4.390 -0.4706 0.3651 -0.4846 181THR HB 9948 5.429 4.092 4.298 1.4217 3.6703 -1.2988 181THR OG1 9949 5.237 4.154 4.379 -0.1860 -0.4087 0.3007 181THR HG1 9950 5.202 4.196 4.458 -0.6657 0.2745 -0.2637 181THR CG2 9951 5.399 4.040 4.509 0.4259 -0.0839 -0.3458 181THR HG21 9952 5.503 4.003 4.517 0.5278 0.4276 0.8925 181THR HG22 9953 5.340 3.948 4.491 -0.0363 0.3039 -0.8639 181THR HG23 9954 5.361 4.079 4.606 -1.8811 -0.3424 -1.0803 181THR C 9955 5.457 4.361 4.293 0.1835 -0.2496 0.8743 181THR O 9956 5.353 4.405 4.239 -0.6159 0.5804 -0.0059 182ASP N 9957 5.577 4.370 4.230 -0.8240 -0.4979 0.1407 182ASP HN 9958 5.661 4.322 4.255 0.6170 0.4554 -2.4019 182ASP CA 9959 5.581 4.440 4.107 0.3492 -0.0841 -0.4476 182ASP HA 9960 5.520 4.528 4.117 -2.6873 -1.9299 -1.6408 182ASP CB 9961 5.727 4.484 4.078 -0.1095 -0.7248 -0.2905 182ASP HB1 9962 5.775 4.412 4.008 -0.6141 -1.8404 0.4983 182ASP HB2 9963 5.785 4.482 4.173 0.8480 1.4987 -0.7484 182ASP CG 9964 5.733 4.634 4.043 0.2493 -1.0285 0.1340 182ASP OD1 9965 5.710 4.720 4.134 -0.6558 -0.6504 0.0826 182ASP OD2 9966 5.754 4.668 3.923 -0.1919 0.1082 -0.6426 182ASP C 9967 5.531 4.358 3.990 -0.1505 0.1525 -0.2762 182ASP O 9968 5.570 4.241 3.981 -0.8965 0.4665 -0.1553 183PRO N 9969 5.443 4.394 3.893 0.2584 -0.5977 -0.8648 183PRO CD 9970 5.353 4.512 3.914 -0.1533 0.6606 -0.5736 183PRO HD1 9971 5.423 4.596 3.894 0.0763 0.7135 0.3964 183PRO HD2 9972 5.311 4.531 4.015 0.6881 2.4880 -0.5280 183PRO CA 9973 5.382 4.292 3.803 0.0461 -1.0217 -0.2346 183PRO HA 9974 5.324 4.220 3.861 -0.1844 -1.3308 -0.8410 183PRO CB 9975 5.282 4.380 3.725 -0.3415 0.4583 -0.0852 183PRO HB1 9976 5.202 4.315 3.683 0.0582 0.0287 -0.1847 183PRO HB2 9977 5.332 4.411 3.631 0.6286 -0.7936 -0.0143 183PRO CG 9978 5.244 4.502 3.815 0.3203 -0.0180 0.9143 183PRO HG1 9979 5.234 4.592 3.751 4.0517 -0.3471 -0.3831 183PRO HG2 9980 5.147 4.493 3.869 -0.7896 0.6114 -0.8921 183PRO C 9981 5.471 4.222 3.707 -0.1789 -0.7198 -0.0920 183PRO O 9982 5.432 4.108 3.676 -0.0339 -0.2228 -0.8149 184LYS N 9983 5.587 4.274 3.656 -0.0164 0.4950 0.5693 184LYS HN 9984 5.615 4.364 3.687 0.6639 1.0695 -1.5420 184LYS CA 9985 5.688 4.207 3.578 0.4803 -0.4634 0.0752 184LYS HA 9986 5.652 4.108 3.554 -1.1596 0.3506 -1.0026 184LYS CB 9987 5.691 4.279 3.438 -0.4820 -0.4832 -0.6533 184LYS HB1 9988 5.768 4.223 3.380 -1.6402 -2.0084 -0.7993 184LYS HB2 9989 5.723 4.382 3.461 -3.8767 0.5878 -0.1500 184LYS CG 9990 5.554 4.287 3.364 -1.2260 0.0951 0.6656 184LYS HG1 9991 5.495 4.368 3.412 0.1100 0.2465 2.1532 184LYS HG2 9992 5.489 4.198 3.379 -0.9304 -0.0568 1.0910 184LYS CD 9993 5.551 4.313 3.211 -0.0108 -0.1718 -0.2238 184LYS HD1 9994 5.612 4.230 3.169 -2.6158 -1.7234 -1.1527 184LYS HD2 9995 5.600 4.411 3.193 -0.3037 0.3512 1.6096 184LYS CE 9996 5.418 4.301 3.135 0.2777 -0.1656 -0.2769 184LYS HE1 9997 5.398 4.193 3.152 4.3419 -1.0257 0.1567 184LYS HE2 9998 5.437 4.325 3.028 -1.0552 0.8231 -0.3274 184LYS NZ 9999 5.326 4.401 3.197 -0.8069 0.7835 0.0585 184LYS HZ110000 5.384 4.486 3.213 -0.1555 0.2721 0.4647 184LYS HZ210001 5.290 4.361 3.286 2.0082 0.4592 1.1502 184LYS HZ310002 5.246 4.416 3.132 -0.6756 0.5129 -0.1680 184LYS C10003 5.824 4.196 3.638 0.0488 0.1860 -0.6198 184LYS O10004 5.888 4.093 3.618 0.2205 -0.1718 -0.3488 185ARG N10005 5.877 4.302 3.698 0.0789 -0.4807 0.3434 185ARG HN10006 5.814 4.379 3.703 -0.0557 -0.5030 -0.6711 185ARG CA10007 6.014 4.312 3.749 0.5259 0.6473 -0.4028 185ARG HA10008 6.076 4.280 3.666 -1.3720 0.0814 -1.6657 185ARG CB10009 6.053 4.451 3.802 -0.1964 -0.7361 0.0004 185ARG HB110010 6.162 4.455 3.823 0.1068 0.0590 -1.5824 185ARG HB210011 5.989 4.478 3.889 0.6855 -0.7753 0.6725 185ARG CG10012 6.035 4.566 3.699 0.1478 -0.3261 -0.0537 185ARG HG110013 5.935 4.583 3.653 -0.3625 0.8467 1.4034 185ARG HG210014 6.082 4.539 3.602 -1.2370 -1.6846 -0.3967 185ARG CD10015 6.091 4.701 3.746 0.6218 0.4090 0.5012 185ARG HD110016 6.101 4.770 3.660 -0.3636 -0.4855 -0.3475 185ARG HD210017 6.187 4.689 3.800 0.6552 -1.4892 0.0969 185ARG NE10018 5.993 4.767 3.835 0.3969 -0.2014 0.7263 185ARG HE10019 5.907 4.721 3.856 -0.2360 0.5789 -0.1161 185ARG CZ10020 6.017 4.871 3.915 0.1130 -0.7473 0.3796 185ARG NH110021 6.121 4.952 3.896 -0.6792 -0.0481 0.1592 185ARG HH1110022 6.176 4.943 3.813 -0.7452 -3.3358 0.3514 185ARG HH1210023 6.118 5.046 3.932 -1.1316 0.2839 -0.7049 185ARG NH210024 5.937 4.900 4.012 0.4877 -0.2341 -0.0983 185ARG HH2110025 5.969 4.960 4.085 -0.5357 0.5892 -0.2891 185ARG HH2210026 5.859 4.838 4.023 -0.4515 1.1845 1.9684 185ARG C10027 6.039 4.213 3.860 -0.7796 -0.4037 0.6825 185ARG O10028 5.958 4.200 3.947 0.4717 -0.1953 -0.5823 186SER N10029 6.154 4.141 3.852 -0.5230 -0.3111 -0.0109 186SER HN10030 6.225 4.169 3.788 -0.0599 0.4990 0.8387 186SER CA10031 6.186 4.019 3.922 0.5150 -0.1376 0.1876 186SER HA10032 6.125 4.009 4.010 1.9930 -4.0271 0.9861 186SER CB10033 6.170 3.900 3.827 -0.2333 -0.0317 -0.3589 186SER HB110034 6.179 3.800 3.874 1.4009 0.1642 -0.2141 186SER HB210035 6.242 3.894 3.742 1.7645 0.5601 1.2194 186SER OG10036 6.035 3.912 3.782 0.7936 0.0871 0.6188 186SER HG110037 6.028 3.997 3.738 1.5764 -0.1564 0.0088 186SER C10038 6.332 4.023 3.958 -0.3215 0.3457 0.5573 186SER O10039 6.413 4.094 3.898 -0.0554 0.0869 0.3672 187ALA N10040 6.368 3.938 4.050 0.2329 0.3814 -0.1153 187ALA HN10041 6.289 3.887 4.085 -0.6514 1.3753 -0.5860 187ALA CA10042 6.496 3.885 4.091 1.3404 -0.2522 -0.0824 187ALA HA10043 6.547 3.972 4.132 -0.0806 0.5382 0.0771 187ALA CB10044 6.468 3.787 4.203 0.5209 0.0182 0.1463 187ALA HB110045 6.564 3.756 4.250 0.6208 0.8760 0.5146 187ALA HB210046 6.429 3.692 4.159 -0.7352 0.0961 1.0348 187ALA HB310047 6.397 3.822 4.281 1.0592 -4.4212 2.9446 187ALA C10048 6.594 3.834 3.980 -0.8724 0.3250 0.0768 187ALA O10049 6.543 3.797 3.874 -0.2500 -0.1486 0.1520 188ARG N10050 6.731 3.836 3.994 -0.6134 0.1511 0.2002 188ARG HN10051 6.778 3.872 4.074 0.9130 -1.0962 -0.0921 188ARG CA10052 6.826 3.802 3.892 0.4276 -0.1017 -0.0813 188ARG HA10053 6.800 3.865 3.809 -1.1780 0.8429 1.0787 188ARG CB10054 6.971 3.830 3.942 0.2331 0.3829 0.3347 188ARG HB110055 6.972 3.935 3.979 -4.7012 0.7903 0.0074 188ARG HB210056 7.045 3.811 3.862 1.9035 1.9661 1.4411 188ARG CG10057 7.008 3.747 4.068 0.9765 0.4306 1.0261 188ARG HG110058 7.009 3.642 4.033 -0.6198 0.7577 -0.0930 188ARG HG210059 6.934 3.756 4.151 0.9172 -0.4951 1.0847 188ARG CD10060 7.142 3.801 4.134 -0.1503 0.0773 0.4140 188ARG HD110061 7.177 3.741 4.220 0.0429 -1.2377 -0.5546 188ARG HD210062 7.130 3.908 4.162 2.8391 0.2299 1.4648 188ARG NE10063 7.244 3.793 4.024 -0.0485 -0.7086 0.8671 188ARG HE10064 7.223 3.725 3.953 1.2845 0.3634 -0.6104 188ARG CZ10065 7.354 3.863 4.007 0.8000 -0.4552 0.1958 188ARG NH110066 7.397 3.939 4.109 -0.3915 -0.1782 -0.5307 188ARG HH1110067 7.357 3.916 4.197 0.6300 0.3298 0.0733 188ARG HH1210068 7.487 3.982 4.103 -0.1078 -0.6384 0.3977 188ARG NH210069 7.420 3.862 3.898 -0.1583 0.0361 -0.3929 188ARG HH2110070 7.390 3.797 3.827 -0.6932 1.1291 -1.2034 188ARG HH2210071 7.506 3.911 3.889 0.4395 -0.6158 1.3468 188ARG C10072 6.809 3.660 3.839 0.2889 -0.2784 -0.9105 188ARG O10073 6.772 3.566 3.910 -0.7030 0.3503 -0.9138 189ASP N10074 6.823 3.653 3.704 0.1378 0.2303 0.1983 189ASP HN10075 6.843 3.740 3.659 -0.4300 0.3142 0.1018 189ASP CA10076 6.807 3.539 3.614 0.3298 -0.1087 0.2643 189ASP HA10077 6.794 3.580 3.515 1.7974 -2.9147 -1.2308 189ASP CB10078 6.932 3.444 3.615 -0.4940 0.1837 -0.4726 189ASP HB110079 6.914 3.363 3.541 -1.3148 -0.8222 0.7620 189ASP HB210080 6.958 3.404 3.716 0.4980 -0.1873 -0.8661 189ASP CG10081 7.054 3.526 3.581 0.1079 0.1008 0.6204 189ASP OD110082 7.044 3.638 3.526 0.1108 0.1467 0.9234 189ASP OD210083 7.162 3.460 3.602 0.4485 -0.1318 -0.0070 189ASP C10084 6.680 3.452 3.626 -0.7407 -0.5046 -0.3253 189ASP O10085 6.673 3.337 3.586 -0.1206 -0.3333 -0.7032 190SER N10086 6.573 3.512 3.688 -0.4800 0.1166 0.6495 190SER HN10087 6.578 3.610 3.704 -1.7948 1.0108 -3.2410 190SER CA10088 6.459 3.437 3.731 0.7604 -0.0274 0.4270 190SER HA10089 6.443 3.360 3.656 0.1827 1.0143 -0.5518 190SER CB10090 6.477 3.363 3.871 -0.1309 -0.0258 0.1275 190SER HB110091 6.551 3.283 3.852 0.7641 0.8971 -0.3961 190SER HB210092 6.379 3.318 3.897 -1.0568 -0.1610 -3.1104 190SER OG10093 6.514 3.447 3.979 -0.1736 -0.1247 0.6688 190SER HG110094 6.583 3.508 3.954 -0.3803 0.0514 0.5350 190SER C10095 6.336 3.537 3.736 -0.3860 -0.0287 -0.1276 190SER O10096 6.345 3.657 3.704 0.1939 -0.3671 0.0495 191HSD N10097 6.216 3.481 3.759 -0.1239 0.2817 -0.6362 191HSD HN10098 6.208 3.382 3.769 -1.8775 0.4736 0.2782 191HSD CA10099 6.088 3.549 3.737 -0.1367 -0.4157 -0.4631 191HSD HA10100 6.105 3.637 3.677 2.6039 -1.4169 -1.3339 191HSD CB10101 5.996 3.455 3.645 -0.4824 -0.3097 -0.2294 191HSD HB110102 5.898 3.507 3.638 -1.5720 -1.9131 1.8373 191HSD HB210103 5.983 3.359 3.699 -0.1139 -0.6954 -0.8076 191HSD ND110104 6.042 3.520 3.413 -0.7225 -0.2392 0.1993 191HSD HD110105 6.005 3.613 3.421 -1.3653 -0.3319 -1.3485 191HSD CG10106 6.053 3.432 3.512 -0.6253 -0.1465 -0.3222 191HSD CE110107 6.084 3.457 3.300 0.7497 -0.2009 -0.1730 191HSD HE110108 6.114 3.522 3.218 1.3877 0.3379 0.4783 191HSD NE210109 6.111 3.327 3.319 0.9680 -0.3992 0.5772 191HSD CD210110 6.098 3.315 3.459 -0.0580 -0.0792 0.4691 191HSD HD210111 6.107 3.218 3.506 2.9854 -0.3919 -0.5262 191HSD C10112 6.018 3.583 3.872 0.5998 1.1761 -0.4496 191HSD O10113 5.893 3.592 3.881 0.0548 0.1042 -0.3534 192ILE N10114 6.096 3.591 3.983 -0.1221 -0.3817 -0.4142 192ILE HN10115 6.193 3.569 3.976 -0.3340 -1.1481 -1.1303 192ILE CA10116 6.044 3.606 4.113 0.6102 -0.0594 -0.9531 192ILE HA10117 5.956 3.545 4.119 0.5634 -0.0690 -1.6486 192ILE CB10118 6.126 3.550 4.235 -0.2058 -0.7703 0.5172 192ILE HB10119 6.219 3.609 4.250 -0.5945 -0.2382 0.9002 192ILE CG210120 6.045 3.562 4.364 -0.8656 -0.3082 -0.2313 192ILE HG2110121 6.009 3.663 4.394 -0.0266 -0.0804 0.0403 192ILE HG2210122 6.097 3.524 4.455 -0.6307 1.7873 0.5715 192ILE HG2310123 5.948 3.510 4.352 -1.0839 0.1387 -0.4053 192ILE CG110124 6.175 3.405 4.210 -0.2996 0.2601 -0.2303 192ILE HG1110125 6.238 3.387 4.299 0.2635 1.2283 -0.4193 192ILE HG1210126 6.233 3.411 4.116 -1.1219 1.1849 -0.7060 192ILE CD10127 6.071 3.297 4.185 -0.2087 0.0908 0.5472 192ILE HD110128 6.049 3.302 4.076 4.5947 -0.1186 -0.6656 192ILE HD210129 5.990 3.305 4.260 1.0912 1.2766 1.9000 192ILE HD310130 6.114 3.195 4.185 -1.4542 -0.4513 1.3734 192ILE C10131 6.017 3.751 4.153 -0.4439 0.1627 -0.2651 192ILE O10132 6.113 3.824 4.154 0.3649 0.0606 -0.1750 193PRO N10133 5.897 3.795 4.185 -0.0891 -0.3552 0.8123 193PRO CD10134 5.781 3.703 4.204 0.1527 0.3844 -0.5353 193PRO HD110135 5.798 3.652 4.301 -1.4559 0.0960 -0.3833 193PRO HD210136 5.774 3.634 4.118 -1.5204 0.8517 -0.8008 193PRO CA10137 5.867 3.940 4.205 -0.4927 -0.7335 0.0121 193PRO HA10138 5.874 3.988 4.108 1.6780 -1.0127 -0.0265 193PRO CB10139 5.734 3.923 4.277 -0.6120 0.2814 0.2188 193PRO HB110140 5.663 4.008 4.266 -1.0887 -0.1275 0.1133 193PRO HB210141 5.736 3.913 4.387 -4.7791 2.5644 0.7388 193PRO CG10142 5.671 3.800 4.205 -0.0132 0.8768 0.0235 193PRO HG110143 5.580 3.768 4.259 -0.7652 2.4475 -0.2711 193PRO HG210144 5.654 3.833 4.101 0.4557 0.3392 -0.2357 193PRO C10145 5.957 4.031 4.287 0.1924 -0.4879 -0.2189 193PRO O10146 6.006 3.992 4.397 -0.8004 -0.1553 -0.1539 194VAL N10147 5.981 4.154 4.238 0.1084 0.3518 -0.4259 194VAL HN10148 5.977 4.166 4.139 -1.5540 1.0604 -0.3017 194VAL CA10149 6.030 4.265 4.323 -0.5732 0.4754 0.5014 194VAL HA10150 6.107 4.223 4.386 -0.9942 -0.5002 0.3994 194VAL CB10151 6.082 4.386 4.239 0.0479 0.0690 1.3022 194VAL HB10152 6.006 4.414 4.163 1.1319 -0.4013 0.0037 194VAL CG110153 6.128 4.516 4.319 0.5087 0.0587 -0.3926 194VAL HG1110154 6.139 4.599 4.247 -2.2802 0.4654 -0.4493 194VAL HG1210155 6.224 4.497 4.373 -0.0031 1.0873 0.9371 194VAL HG1310156 6.055 4.551 4.395 0.7425 -1.1567 0.4246 194VAL CG210157 6.206 4.338 4.154 -0.1396 0.4653 0.1953 194VAL HG2110158 6.289 4.299 4.218 1.5511 2.6627 -0.5435 194VAL HG2210159 6.245 4.425 4.098 -1.5188 -0.5774 -2.5928 194VAL HG2310160 6.179 4.254 4.086 0.1848 0.8394 -0.4051 194VAL C10161 5.925 4.310 4.423 0.9502 0.7586 0.0202 194VAL O10162 5.806 4.296 4.399 0.0426 -0.5187 -0.0155 195LEU N10163 5.967 4.358 4.540 0.0352 -0.0179 0.0322 195LEU HN10164 6.066 4.369 4.549 0.2931 -0.6224 -1.7009 195LEU CA10165 5.876 4.397 4.639 -0.6117 0.5953 -0.7352 195LEU HA10166 5.774 4.398 4.602 -1.2059 1.4426 0.8066 195LEU CB10167 5.885 4.299 4.759 0.4631 -0.1802 -0.1256 195LEU HB110168 5.836 4.337 4.851 0.8492 -0.5314 0.2260 195LEU HB210169 5.993 4.286 4.779 0.6706 0.8460 -0.4907 195LEU CG10170 5.814 4.165 4.731 0.1589 -0.3731 -0.2344 195LEU HG10171 5.846 4.127 4.631 -1.5041 -0.1580 -0.8870 195LEU CD110172 5.860 4.080 4.854 0.0128 -0.4836 -0.3529 195LEU HD1110173 5.969 4.078 4.876 0.4063 1.6787 -1.7655 195LEU HD1210174 5.829 3.974 4.840 -0.9629 -0.1468 -0.8716 195LEU HD1310175 5.815 4.111 4.951 2.1029 -0.3957 0.6578 195LEU CD210176 5.662 4.182 4.727 -0.1099 -0.7793 -0.0855 195LEU HD2110177 5.638 4.246 4.639 0.3586 -0.0753 0.2874 195LEU HD2210178 5.629 4.234 4.820 -1.3590 -0.8409 -0.4702 195LEU HD2310179 5.606 4.086 4.723 -0.6912 -0.4262 -0.5782 195LEU C10180 5.908 4.540 4.684 0.5345 0.0817 -0.1797 195LEU O10181 6.022 4.579 4.696 -0.0541 0.3671 0.4384 196ALA N10182 5.800 4.616 4.719 -0.0652 0.0865 -0.0688 196ALA HN10183 5.709 4.582 4.698 -1.2628 3.0638 -0.1395 196ALA CA10184 5.819 4.750 4.774 0.3932 -0.2624 0.1175 196ALA HA10185 5.896 4.795 4.715 -0.6202 -0.0770 -1.1061 196ALA CB10186 5.692 4.836 4.742 -0.2290 0.5083 -0.7436 196ALA HB110187 5.612 4.810 4.815 -0.4756 -2.3609 -1.9158 196ALA HB210188 5.646 4.806 4.646 -1.0092 1.5968 -0.7227 196ALA HB310189 5.714 4.945 4.736 0.6011 0.6122 2.2299 196ALA C10190 5.849 4.758 4.917 0.0128 0.7512 -0.3544 196ALA O10191 5.773 4.708 4.995 -0.2681 -0.4150 -0.9044 197PRO N10192 5.963 4.807 4.954 0.4707 0.1660 -0.0794 197PRO CD10193 6.048 4.897 4.878 -0.2028 -0.5230 0.5263 197PRO HD110194 5.992 4.975 4.822 1.8290 0.8971 0.3688 197PRO HD210195 6.107 4.837 4.805 0.3240 -2.6474 2.5730 197PRO CA10196 6.012 4.792 5.088 -0.1611 -0.0838 -0.1364 197PRO HA10197 6.005 4.687 5.114 -0.1517 -0.1913 -0.5662 197PRO CB10198 6.158 4.842 5.082 0.0574 0.2920 -0.2878 197PRO HB110199 6.227 4.759 5.056 -0.1095 0.7250 -2.2279 197PRO HB210200 6.187 4.888 5.180 -1.4721 3.8623 -1.3629 197PRO CG10201 6.149 4.959 4.977 0.1085 -0.0897 0.9704 197PRO HG110202 6.103 5.051 5.019 -0.2059 0.7661 -1.1404 197PRO HG210203 6.251 4.971 4.934 0.1180 -0.0376 1.0088 197PRO C10204 5.927 4.868 5.191 0.1784 0.4517 0.3137 197PRO O10205 5.898 4.823 5.302 -0.3629 0.6179 -0.0989 198LEU N10206 5.897 4.999 5.167 -0.3311 -0.1591 -0.1418 198LEU HN10207 5.906 5.025 5.071 0.5541 -0.8304 -0.2490 198LEU CA10208 5.844 5.102 5.261 -0.3990 0.3597 0.1967 198LEU HA10209 5.912 5.097 5.345 0.3305 -2.0518 -0.4552 198LEU CB10210 5.842 5.252 5.212 0.2225 -0.6436 0.1259 198LEU HB110211 5.755 5.259 5.143 2.0484 -0.3869 -2.3040 198LEU HB210212 5.934 5.271 5.152 -0.3722 1.1048 -0.3167 198LEU CG10213 5.818 5.367 5.314 -0.7942 0.9684 -0.5458 198LEU HG10214 5.747 5.331 5.392 2.7530 -0.3129 2.4113 198LEU CD110215 5.950 5.393 5.389 -0.0731 -0.6820 0.0145 198LEU HD1110216 6.024 5.427 5.313 1.7658 1.0216 2.4223 198LEU HD1210217 5.977 5.295 5.435 -2.5447 -0.3562 2.4305 198LEU HD1310218 5.945 5.477 5.461 -1.9625 1.0398 -1.9795 198LEU CD210219 5.762 5.498 5.256 -0.3115 0.5575 -0.1627 198LEU HD2110220 5.660 5.496 5.212 -0.1151 -0.2973 -0.5946 198LEU HD2210221 5.832 5.535 5.178 -1.1944 2.3448 -0.1553 198LEU HD2310222 5.758 5.578 5.333 -0.6932 -0.9983 1.4742 198LEU C10223 5.710 5.057 5.325 -0.3389 0.0209 -0.3043 198LEU O10224 5.683 5.082 5.445 0.1004 -0.3005 -0.4991 199PRO N10225 5.614 4.996 5.244 0.0729 -0.9430 -0.2888 199PRO CD10226 5.596 5.025 5.100 -0.3054 0.3864 0.1383 199PRO HD110227 5.682 5.008 5.032 -2.3914 1.7611 -3.1008 199PRO HD210228 5.568 5.132 5.098 0.2474 0.5288 0.0226 199PRO CA10229 5.490 4.955 5.310 0.1847 0.2911 -0.5468 199PRO HA10230 5.438 5.036 5.358 -0.7633 1.3943 -3.2012 199PRO CB10231 5.392 4.926 5.194 -0.3967 -0.3559 0.2087 199PRO HB110232 5.312 5.001 5.177 -1.8264 -2.1952 -1.7409 199PRO HB210233 5.339 4.829 5.203 0.3327 -0.6415 1.8368 199PRO CG10234 5.480 4.937 5.062 -0.5536 -0.2362 -0.4922 199PRO HG110235 5.522 4.836 5.042 -0.3587 -0.7859 2.2739 199PRO HG210236 5.409 4.975 4.985 0.5265 -1.8494 -2.4067 199PRO C10237 5.509 4.827 5.390 -0.5211 0.5720 -0.8482 199PRO O10238 5.460 4.817 5.506 -0.7416 -0.1252 -0.1781 200ILE N10239 5.581 4.726 5.333 0.1946 -0.2999 0.3611 200ILE HN10240 5.616 4.743 5.241 0.1027 -1.9728 -0.0084 200ILE CA10241 5.611 4.592 5.394 0.8341 -0.2067 0.9342 200ILE HA10242 5.518 4.546 5.425 0.5923 -0.4317 -0.0969 200ILE CB10243 5.688 4.506 5.297 -0.2788 -0.7423 -0.1970 200ILE HB10244 5.771 4.572 5.266 -0.6043 -0.3844 -0.3192 200ILE CG210245 5.742 4.382 5.368 0.1659 -0.3345 0.1336 200ILE HG2110246 5.798 4.403 5.461 1.0525 -2.4286 0.1278 200ILE HG2210247 5.808 4.319 5.305 -1.0253 -0.0588 -1.4536 200ILE HG2310248 5.654 4.327 5.409 0.7928 -0.7834 0.8844 200ILE CG110249 5.597 4.471 5.175 -0.5665 -0.2423 -0.6014 200ILE HG1110250 5.574 4.567 5.124 -0.5444 0.2250 0.2332 200ILE HG1210251 5.504 4.426 5.215 -1.5226 1.6401 -0.5502 200ILE CD10252 5.658 4.370 5.077 -0.0948 0.3066 0.6635 200ILE HD110253 5.607 4.362 4.978 0.6007 -1.8834 0.4199 200ILE HD210254 5.664 4.269 5.123 0.2154 0.1962 0.3805 200ILE HD310255 5.762 4.403 5.055 0.6273 -0.9410 2.0454 200ILE C10256 5.679 4.613 5.528 -0.6404 0.2489 0.4223 200ILE O10257 5.633 4.546 5.623 0.3937 -0.5793 -0.3312 201GLY N10258 5.779 4.704 5.534 -0.0186 -0.4174 0.2595 201GLY HN10259 5.808 4.753 5.452 -2.0278 1.7761 0.7341 201GLY CA10260 5.853 4.739 5.656 0.9521 0.8164 0.5988 201GLY HA110261 5.937 4.801 5.629 0.3505 1.6473 0.6138 201GLY HA210262 5.888 4.650 5.706 0.3077 1.0393 1.4587 201GLY C10263 5.772 4.811 5.769 0.9531 -0.3993 0.4045 201GLY O10264 5.768 4.767 5.888 -0.0520 0.2652 0.2135 202PHE N10265 5.688 4.910 5.731 -0.1448 0.2783 0.0041 202PHE HN10266 5.695 4.923 5.633 0.0195 -5.6186 -1.0922 202PHE CA10267 5.588 4.978 5.812 1.0239 -0.0400 -0.2991 202PHE HA10268 5.630 4.997 5.910 -1.2077 0.1006 0.6875 202PHE CB10269 5.528 5.108 5.754 -0.4290 0.6650 -0.4373 202PHE HB110270 5.429 5.132 5.798 -0.1545 1.3467 -0.1833 202PHE HB210271 5.518 5.096 5.644 -0.1522 2.3053 -0.6629 202PHE CG10272 5.621 5.227 5.777 0.4421 0.1583 0.9620 202PHE CD110273 5.748 5.224 5.718 0.1466 0.0717 0.8078 202PHE HD110274 5.782 5.135 5.668 -0.3989 -0.2601 1.0252 202PHE CE110275 5.832 5.332 5.727 -0.0765 0.2053 0.4716 202PHE HE110276 5.930 5.334 5.681 0.0842 2.4461 0.7654 202PHE CZ10277 5.789 5.457 5.780 0.5988 -0.5120 0.1787 202PHE HZ10278 5.855 5.541 5.800 -0.1112 -0.3285 1.9729 202PHE CD210279 5.578 5.343 5.845 0.2655 -0.4949 0.1931 202PHE HD210280 5.492 5.358 5.908 1.5308 -0.7897 2.0951 202PHE CE210281 5.666 5.457 5.844 0.0434 0.1676 -0.4569 202PHE HE210282 5.634 5.546 5.896 -2.8890 -1.1072 0.1791 202PHE C10283 5.479 4.880 5.856 0.0147 -0.2823 -0.0100 202PHE O10284 5.432 4.887 5.971 -0.2002 -0.2837 0.0149 203ALA N10285 5.427 4.792 5.770 -0.4164 -0.2476 0.2787 203ALA HN10286 5.454 4.791 5.674 -0.7715 0.2756 0.1698 203ALA CA10287 5.332 4.687 5.810 -0.0718 -0.9724 -0.3604 203ALA HA10288 5.251 4.746 5.850 0.6641 -1.5656 2.1653 203ALA CB10289 5.286 4.600 5.687 0.4315 -0.2282 0.5541 203ALA HB110290 5.194 4.541 5.707 2.0658 -2.0397 3.3994 203ALA HB210291 5.362 4.523 5.662 0.1540 -0.6960 1.1128 203ALA HB310292 5.282 4.661 5.594 0.0422 0.9052 1.2909 203ALA C10293 5.371 4.595 5.929 -0.7072 0.6404 0.3428 203ALA O10294 5.288 4.577 6.013 -0.5304 0.3090 -0.9495 204VAL N10295 5.498 4.539 5.922 0.0333 -0.1060 -0.2894 204VAL HN10296 5.567 4.554 5.853 0.0015 -0.4660 -0.3996 204VAL CA10297 5.549 4.476 6.037 0.1389 0.5229 -0.2315 204VAL HA10298 5.475 4.398 6.049 -0.0100 0.4142 -1.6735 204VAL CB10299 5.692 4.419 6.015 0.6726 -0.1326 0.1633 204VAL HB10300 5.758 4.500 5.978 -1.9550 1.1929 -2.0431 204VAL CG110301 5.759 4.351 6.128 -0.7232 -0.2757 -0.5630 204VAL HG1110302 5.703 4.266 6.171 1.4776 -0.3017 2.5951 204VAL HG1210303 5.785 4.422 6.209 -2.1436 2.8608 -2.6415 204VAL HG1310304 5.854 4.310 6.087 -1.7532 -1.2317 -2.0791 204VAL CG210305 5.688 4.319 5.906 0.2683 0.4836 -0.7178 204VAL HG2110306 5.672 4.370 5.809 -0.4912 -0.5946 -1.1824 204VAL HG2210307 5.606 4.249 5.933 0.7682 -0.7155 -2.1432 204VAL HG2310308 5.774 4.249 5.896 -1.0409 -1.6921 1.8227 204VAL C10309 5.545 4.555 6.164 -0.6039 0.0994 0.0764 204VAL O10310 5.492 4.508 6.263 0.2184 0.5621 0.1162 205PHE N10311 5.587 4.677 6.160 0.6750 -0.1402 -0.3284 205PHE HN10312 5.625 4.706 6.072 -1.0572 -0.3635 -1.2187 205PHE CA10313 5.584 4.769 6.277 0.7657 1.1220 0.0286 205PHE HA10314 5.640 4.725 6.359 4.0370 2.5696 -1.2701 205PHE CB10315 5.666 4.893 6.245 0.4260 -0.6126 -0.6576 205PHE HB110316 5.664 4.911 6.135 -0.8990 1.5009 -0.3389 205PHE HB210317 5.775 4.877 6.261 0.3121 -2.0874 -1.1788 205PHE CG10318 5.624 5.023 6.311 -0.7864 -0.6532 -0.5225 205PHE CD110319 5.606 5.043 6.452 -1.0796 0.0533 -0.0196 205PHE HD110320 5.592 4.962 6.522 -1.9185 0.9982 0.9324 205PHE CE110321 5.593 5.169 6.510 0.2654 0.7208 -0.7510 205PHE HE110322 5.589 5.184 6.616 -0.7142 0.1207 -0.6880 205PHE CZ10323 5.584 5.281 6.429 -0.2843 -0.2345 -0.3225 205PHE HZ10324 5.571 5.384 6.458 -0.2825 0.0968 -1.4604 205PHE CD210325 5.638 5.143 6.234 0.7375 -0.6191 0.4989 205PHE HD210326 5.691 5.130 6.141 0.7380 0.6497 0.3032 205PHE CE210327 5.606 5.269 6.290 0.0489 -0.0920 0.4744 205PHE HE210328 5.630 5.361 6.240 -1.7839 -1.4237 -3.2353 205PHE C10329 5.439 4.786 6.334 0.6847 0.6346 0.1675 205PHE O10330 5.418 4.780 6.452 -0.0860 0.2389 -0.7191 206MET N10331 5.336 4.795 6.247 -0.3458 0.0141 0.0114 206MET HN10332 5.348 4.806 6.148 -0.3730 -2.2578 -0.3028 206MET CA10333 5.196 4.796 6.289 1.0427 -0.5261 0.2844 206MET HA10334 5.191 4.875 6.362 0.4272 0.3472 -0.6650 206MET CB10335 5.088 4.817 6.176 0.0877 0.1545 0.2405 206MET HB110336 4.985 4.818 6.218 0.2110 1.7808 0.5449 206MET HB210337 5.100 4.731 6.107 -1.0953 -0.9015 1.2829 206MET CG10338 5.106 4.956 6.114 0.1036 0.3230 -0.5942 206MET HG110339 5.022 4.961 6.042 -0.5895 1.6862 0.2485 206MET HG210340 5.199 4.961 6.055 2.8611 2.0788 3.4381 206MET SD10341 5.097 5.091 6.230 0.5054 0.2457 0.0344 206MET CE10342 5.273 5.139 6.236 0.1336 -0.3385 0.4414 206MET HE110343 5.308 5.129 6.132 -3.7799 1.1815 -1.2319 206MET HE210344 5.325 5.072 6.307 -0.9387 0.0410 1.6368 206MET HE310345 5.291 5.242 6.274 -0.3430 -0.0687 -0.0495 206MET C10346 5.151 4.669 6.364 -0.8421 0.4207 0.3775 206MET O10347 5.091 4.677 6.471 0.0994 0.7228 0.2014 207VAL N10348 5.177 4.551 6.313 -0.2484 -0.1492 0.3115 207VAL HN10349 5.229 4.530 6.230 0.2226 -1.0533 0.8132 207VAL CA10350 5.128 4.428 6.374 -0.7481 0.4002 -0.1158 207VAL HA10351 5.022 4.424 6.392 -0.6040 -0.8033 0.5615 207VAL CB10352 5.159 4.322 6.271 -0.3056 0.3952 -0.0258 207VAL HB10353 5.265 4.329 6.240 -0.4792 0.4793 -0.6272 207VAL CG110354 5.133 4.179 6.332 0.6522 0.6263 -0.3625 207VAL HG1110355 5.136 4.098 6.255 1.5536 -0.7600 1.0710 207VAL HG1210356 5.035 4.169 6.382 0.7274 0.1233 -0.3032 207VAL HG1310357 5.215 4.151 6.401 -1.2467 -1.9450 1.0001 207VAL CG210358 5.073 4.340 6.144 0.6785 0.5480 -0.4268 207VAL HG2110359 5.124 4.272 6.072 -1.2430 -0.9122 -0.4715 207VAL HG2210360 5.076 4.445 6.108 1.0187 1.0031 0.8693 207VAL HG2310361 4.972 4.300 6.166 1.5869 -2.6588 -1.4338 207VAL C10362 5.200 4.405 6.501 -0.3682 0.5369 -0.1001 207VAL O10363 5.133 4.357 6.595 0.1146 0.4047 0.4569 208HSD N10364 5.332 4.440 6.510 0.7916 -0.0207 0.7992 208HSD HN10365 5.385 4.458 6.428 0.1858 -2.5458 -0.2477 208HSD CA10366 5.405 4.442 6.631 0.0766 -0.0199 0.7900 208HSD HA10367 5.405 4.341 6.668 -0.5766 -0.0990 0.5862 208HSD CB10368 5.552 4.484 6.600 0.5001 0.1413 -0.4459 208HSD HB110369 5.607 4.533 6.683 -2.3191 1.6009 0.7121 208HSD HB210370 5.546 4.561 6.520 2.4373 0.1168 -0.6487 208HSD ND110371 5.737 4.303 6.639 0.1885 0.5150 0.0468 208HSD HD110372 5.782 4.330 6.724 1.4061 2.0893 -1.0426 208HSD CG10373 5.640 4.362 6.559 0.2198 0.0615 -0.2219 208HSD CE110374 5.785 4.196 6.571 0.3073 0.1401 -0.3159 208HSD HE110375 5.858 4.127 6.613 -1.1483 -0.4994 1.2759 208HSD NE210376 5.730 4.191 6.445 -0.5429 1.2196 0.7158 208HSD CD210377 5.638 4.292 6.443 -0.3788 0.1930 0.0590 208HSD HD210378 5.567 4.297 6.361 -2.0729 -1.9081 1.3109 208HSD C10379 5.344 4.532 6.740 -0.2961 0.1291 -0.2455 208HSD O10380 5.327 4.485 6.852 -0.4478 -0.0512 0.7501 209LEU N10381 5.291 4.657 6.714 0.0109 -0.3333 -0.5344 209LEU HN10382 5.303 4.697 6.623 0.8990 -3.4527 -1.9003 209LEU CA10383 5.212 4.735 6.804 -0.4208 0.2938 -0.2240 209LEU HA10384 5.273 4.767 6.887 2.1182 0.3415 -2.0127 209LEU CB10385 5.182 4.874 6.748 -0.6763 -0.3223 -0.2343 209LEU HB110386 5.119 4.927 6.822 -6.1486 -3.3245 -2.1701 209LEU HB210387 5.122 4.859 6.656 -0.9479 -0.8831 0.0311 209LEU CG10388 5.299 4.975 6.716 0.2121 0.5223 0.6300 209LEU HG10389 5.366 4.926 6.643 1.5704 1.5632 1.1314 209LEU CD110390 5.234 5.101 6.647 -0.3157 0.5432 -0.0600 209LEU HD1110391 5.158 5.133 6.722 1.9102 2.2096 1.6298 209LEU HD1210392 5.204 5.074 6.543 0.2823 0.7343 -0.2832 209LEU HD1310393 5.306 5.185 6.639 2.0541 -1.4272 -0.6909 209LEU CD210394 5.365 5.017 6.843 0.6849 -1.0035 -0.4953 209LEU HD2110395 5.406 4.933 6.902 2.3895 -0.5515 -0.9910 209LEU HD2210396 5.292 5.070 6.908 1.7238 0.5139 -0.5307 209LEU HD2310397 5.452 5.081 6.816 -1.8278 2.9169 -0.1464 209LEU C10398 5.076 4.669 6.856 0.2582 0.2497 -0.5609 209LEU O10399 5.032 4.687 6.971 -0.1115 0.4918 0.3500 210ALA N10400 5.011 4.597 6.761 -0.5807 0.5240 -0.3470 210ALA HN10401 5.057 4.602 6.673 1.2676 -1.0868 0.4521 210ALA CA10402 4.894 4.514 6.796 0.4000 -0.4373 -0.3566 210ALA HA10403 4.820 4.576 6.846 -0.7277 0.7342 -3.2782 210ALA CB10404 4.832 4.461 6.664 0.8072 0.0680 0.2912 210ALA HB110405 4.901 4.393 6.610 0.2096 0.3049 -0.7930 210ALA HB210406 4.809 4.544 6.594 -2.9649 -1.8035 -0.9292 210ALA HB310407 4.740 4.401 6.675 -0.0684 1.2075 -0.5871 210ALA C10408 4.914 4.395 6.890 -0.3455 -0.5920 0.8606 210ALA O10409 4.848 4.387 6.985 -0.1896 0.2058 -0.5122 211THR N10410 5.018 4.313 6.861 -0.4939 -0.2679 0.5663 211THR HN10411 5.080 4.329 6.784 -1.2562 -1.1150 -0.2544 211THR CA10412 5.001 4.180 6.907 -0.7408 0.7244 1.0366 211THR HA10413 4.905 4.158 6.950 -1.7501 -1.2727 -1.9242 211THR CB10414 5.030 4.079 6.796 0.1183 0.1684 0.1058 211THR HB10415 5.138 4.073 6.770 -0.1366 0.8460 -1.1560 211THR OG110416 4.967 4.123 6.673 -0.6145 0.3335 0.0353 211THR HG110417 5.034 4.178 6.632 -1.2059 1.9896 1.1612 211THR CG210418 4.963 3.942 6.828 -0.0478 -0.4033 0.3692 211THR HG2110419 4.858 3.964 6.854 -0.5141 -1.5638 -0.4710 211THR HG2210420 5.007 3.895 6.918 -1.8004 -0.2475 1.3501 211THR HG2310421 4.984 3.880 6.739 1.6644 0.5128 0.0695 211THR C10422 5.094 4.144 7.028 -0.7384 -0.6845 -0.4494 211THR O10423 5.110 4.030 7.070 0.0548 0.1283 0.3663 212ILE N10424 5.164 4.254 7.082 -0.8649 0.7164 -0.3161 212ILE HN10425 5.157 4.339 7.030 0.4631 -0.2257 -2.1698 212ILE CA10426 5.252 4.260 7.197 0.8507 -0.2035 1.7099 212ILE HA10427 5.330 4.192 7.166 0.8098 1.0412 -1.4952 212ILE CB10428 5.321 4.396 7.209 0.5996 -0.2871 0.2737 212ILE HB10429 5.347 4.407 7.316 -0.7929 0.4008 0.5564 212ILE CG210430 5.448 4.383 7.125 -0.6072 -0.1268 -0.3789 212ILE HG2110431 5.512 4.300 7.162 -2.7705 -2.3717 -1.3718 212ILE HG2210432 5.506 4.478 7.123 -2.1872 0.8715 -2.3041 212ILE HG2310433 5.430 4.361 7.018 -1.5458 -1.0021 -0.0527 212ILE CG110434 5.233 4.521 7.176 0.5269 -0.9773 -0.7784 212ILE HG1110435 5.128 4.498 7.205 1.3569 -3.8244 0.4190 212ILE HG1210436 5.229 4.540 7.067 -0.2093 -0.9372 -0.7516 212ILE CD10437 5.278 4.654 7.247 0.0802 -0.8226 0.1629 212ILE HD110438 5.381 4.685 7.221 1.2234 -4.1490 0.1597 212ILE HD210439 5.274 4.630 7.355 1.0443 -2.9878 -0.2180 212ILE HD310440 5.206 4.737 7.230 3.2371 2.2378 0.7559 212ILE C10441 5.200 4.197 7.329 0.2922 -0.6431 0.1356 212ILE O10442 5.280 4.109 7.363 -0.2291 -0.2792 0.2751 213PRO N10443 5.085 4.224 7.398 -0.5288 0.0001 0.2528 213PRO CD10444 4.999 4.334 7.368 0.0610 -0.0656 -0.4241 213PRO HD110445 4.979 4.344 7.260 -1.8958 0.4242 -0.0550 213PRO HD210446 5.048 4.424 7.412 0.5050 -0.4818 -0.0627 213PRO CA10447 5.051 4.157 7.521 -0.4533 -0.7060 -0.7797 213PRO HA10448 5.131 4.167 7.593 -0.3381 2.7660 -1.1831 213PRO CB10449 4.940 4.254 7.581 -0.0278 -0.2140 0.0486 213PRO HB110450 4.978 4.343 7.635 -0.4455 -0.1469 0.2393 213PRO HB210451 4.859 4.201 7.636 -0.9450 -0.5550 -1.5622 213PRO CG10452 4.875 4.299 7.453 0.0288 0.0970 0.4351 213PRO HG110453 4.816 4.225 7.395 1.1723 0.4245 -1.1929 213PRO HG210454 4.818 4.393 7.467 -0.7070 -0.1010 -1.1091 213PRO C10455 5.008 4.010 7.499 -0.5344 -0.8019 -0.5275 213PRO O10456 4.974 3.950 7.594 0.5236 -0.1340 -0.3772 214ILE N10457 5.001 3.965 7.370 0.7289 0.1046 -0.5953 214ILE HN10458 5.019 4.029 7.296 -0.0964 2.0848 0.8340 214ILE CA10459 4.941 3.840 7.346 -0.5875 0.3516 -0.6128 214ILE HA10460 4.882 3.808 7.430 -2.2165 1.1932 -1.3988 214ILE CB10461 4.841 3.854 7.229 0.3534 -0.6320 0.5894 214ILE HB10462 4.899 3.871 7.136 -1.9423 -2.2655 -1.2587 214ILE CG210463 4.780 3.711 7.203 0.2344 -0.3920 -0.8542 214ILE HG2110464 4.848 3.637 7.155 0.1139 -0.6665 -0.6072 214ILE HG2210465 4.687 3.701 7.144 1.3465 0.2730 -2.8023 214ILE HG2310466 4.739 3.667 7.296 1.1302 0.0827 -0.2170 214ILE CG110467 4.736 3.961 7.254 0.5701 0.8330 -0.5403 214ILE HG1110468 4.780 4.060 7.277 -1.2655 0.9982 2.7546 214ILE HG1210469 4.689 3.931 7.349 0.9902 2.0438 0.0699 214ILE CD10470 4.620 3.982 7.161 0.9361 0.6006 -0.3038 214ILE HD110471 4.657 4.026 7.066 1.8964 -1.1775 -0.7940 214ILE HD210472 4.549 4.048 7.216 0.3169 -2.0203 2.2651 214ILE HD310473 4.570 3.885 7.145 1.8700 0.3556 -1.9566 214ILE C10474 5.038 3.725 7.333 -0.4818 -0.0190 -0.0875 214ILE O10475 5.050 3.627 7.407 0.4182 -0.4936 -0.4749 215THR N10476 5.127 3.742 7.229 -0.0471 -1.0750 -0.0762 215THR HN10477 5.129 3.820 7.168 -0.6607 0.6170 1.9631 215THR CA10478 5.231 3.638 7.207 0.3790 0.4060 0.3555 215THR HA10479 5.232 3.564 7.285 0.0191 -0.1490 -0.1578 215THR CB10480 5.211 3.569 7.074 -0.0876 -0.0788 -0.5610 215THR HB10481 5.295 3.499 7.053 -0.8962 -1.2587 -0.0148 215THR OG110482 5.189 3.671 6.969 -0.1756 -0.2528 0.2718 215THR HG110483 5.187 3.629 6.883 0.8096 2.5633 -1.2545 215THR CG210484 5.087 3.481 7.066 -0.2044 0.1212 0.0128 215THR HG2110485 5.080 3.400 7.141 -1.3803 1.1143 1.0132 215THR HG2210486 5.082 3.437 6.964 -2.3943 -0.5430 0.3731 215THR HG2310487 4.998 3.546 7.076 0.8922 1.6870 0.0054 215THR C10488 5.376 3.690 7.195 0.2226 -0.3410 0.0651 215THR O10489 5.476 3.620 7.180 -0.7356 0.4606 -0.1983 216GLY N10490 5.383 3.826 7.190 -0.2064 0.3060 0.0729 216GLY HN10491 5.298 3.876 7.198 0.6808 1.9916 -0.5016 216GLY CA10492 5.497 3.907 7.170 -0.3536 0.2403 -0.9375 216GLY HA110493 5.575 3.836 7.193 -0.0269 -0.1540 -3.0534 216GLY HA210494 5.484 3.990 7.238 2.8926 0.1407 -0.0347 216GLY C10495 5.505 3.954 7.022 0.2668 -0.5697 -0.0694 216GLY O10496 5.563 4.060 7.000 0.6467 -0.3512 -0.4637 217THR N10497 5.436 3.881 6.932 0.4597 0.1567 -0.0949 217THR HN10498 5.393 3.805 6.980 1.0457 0.0730 0.3096 217THR CA10499 5.415 3.893 6.789 0.2135 -0.6383 0.5935 217THR HA10500 5.314 3.868 6.760 -0.9968 1.4546 2.6731 217THR CB10501 5.435 4.040 6.739 0.1946 -0.4404 0.3373 217THR HB10502 5.536 4.081 6.759 -0.6425 1.3920 1.0091 217THR OG110503 5.362 4.131 6.821 0.4946 -0.0885 -0.5929 217THR HG110504 5.411 4.125 6.903 -2.0203 0.0187 1.0318 217THR CG210505 5.399 4.064 6.593 -0.2097 0.4647 -0.4551 217THR HG2110506 5.451 4.005 6.515 -0.2421 0.3119 -0.3614 217THR HG2210507 5.406 4.172 6.565 -1.1998 0.5441 -0.4205 217THR HG2310508 5.293 4.032 6.580 -0.0770 0.0230 -0.4338 217THR C10509 5.518 3.815 6.713 0.0756 0.2116 0.1056 217THR O10510 5.634 3.852 6.707 -0.1519 -1.1762 -0.3695 218GLY N10511 5.485 3.697 6.653 0.1394 0.2605 -0.3780 218GLY HN10512 5.392 3.662 6.667 0.0896 0.8486 0.9479 218GLY CA10513 5.587 3.610 6.594 -0.4217 -0.1019 0.0590 218GLY HA110514 5.551 3.510 6.613 -0.9080 0.1947 0.7036 218GLY HA210515 5.690 3.626 6.623 -0.1828 -1.0450 -0.2170 218GLY C10516 5.587 3.628 6.446 0.4703 -0.0802 -0.2129 218GLY O10517 5.691 3.683 6.399 -0.3336 -0.4553 0.3153 219ILE N10518 5.476 3.595 6.372 -0.2031 0.3687 -0.3286 219ILE HN10519 5.407 3.550 6.427 -0.9170 2.5906 0.7401 219ILE CA10520 5.430 3.629 6.237 0.4139 0.0010 -0.3032 219ILE HA10521 5.343 3.564 6.233 0.5968 -0.3794 1.3240 219ILE CB10522 5.385 3.775 6.217 -0.4250 0.4558 0.4904 219ILE HB10523 5.336 3.785 6.118 1.5800 -0.4903 -0.6627 219ILE CG210524 5.274 3.800 6.327 0.3644 0.7411 -0.2058 219ILE HG2110525 5.212 3.885 6.291 -1.4198 -0.3751 0.1321 219ILE HG2210526 5.314 3.824 6.428 -1.8658 -0.6665 1.0975 219ILE HG2310527 5.213 3.707 6.334 1.0635 0.3662 1.4279 219ILE CG110528 5.492 3.890 6.211 -0.5017 0.7708 0.0246 219ILE HG1110529 5.569 3.861 6.136 -0.5966 0.0342 0.2096 219ILE HG1210530 5.551 3.890 6.305 1.3291 0.0065 -1.0840 219ILE CD10531 5.433 4.031 6.188 -0.3183 0.3157 0.7073 219ILE HD110532 5.391 4.066 6.284 -1.4030 -0.9584 0.7173 219ILE HD210533 5.364 4.009 6.103 -0.1100 -1.5225 0.9657 219ILE HD310534 5.510 4.102 6.151 1.7221 -1.0263 2.1813 219ILE C10535 5.519 3.582 6.126 0.1737 0.1005 0.2275 219ILE O10536 5.484 3.577 6.006 -0.4642 -0.0467 0.4639 220ASN N10537 5.649 3.567 6.160 0.1412 0.0428 -0.5827 220ASN HN10538 5.675 3.588 6.254 -0.6277 0.3646 -0.4327 220ASN CA10539 5.750 3.511 6.074 -0.5187 -0.3110 -0.0258 220ASN HA10540 5.710 3.491 5.976 -1.2897 0.0164 0.2172 220ASN CB10541 5.872 3.603 6.062 0.4065 -0.2526 -0.2842 220ASN HB110542 5.927 3.630 6.155 -0.7850 1.1424 0.0628 220ASN HB210543 5.844 3.700 6.014 1.2857 1.1903 1.9273 220ASN CG10544 5.987 3.542 5.973 0.1612 -0.3634 -0.5045 220ASN OD110545 6.009 3.421 5.976 0.2525 -0.0424 0.1515 220ASN ND210546 6.064 3.622 5.898 -0.6666 -0.6693 -0.3495 220ASN HD2110547 6.133 3.577 5.842 -0.0300 -0.9010 0.5875 220ASN HD2210548 6.049 3.721 5.892 -0.3753 -0.4795 1.4837 220ASN C10549 5.785 3.388 6.152 -0.2198 0.2619 0.3208 220ASN O10550 5.842 3.407 6.259 0.0656 -0.0677 0.2045 221PRO N10551 5.779 3.261 6.117 0.9104 -0.3574 0.4493 221PRO CD10552 5.701 3.226 6.001 -0.0552 -0.5162 0.5073 221PRO HD110553 5.773 3.234 5.917 -1.3394 -2.3154 -0.8517 221PRO HD210554 5.615 3.294 5.979 2.5431 2.7027 -0.4544 221PRO CA10555 5.820 3.148 6.196 0.4833 -0.0163 -0.8071 221PRO HA10556 5.767 3.152 6.290 0.0374 0.7558 -1.0834 221PRO CB10557 5.775 3.026 6.105 0.2152 -0.0139 0.5147 221PRO HB110558 5.753 2.936 6.166 -2.1250 -0.9231 -1.5060 221PRO HB210559 5.858 3.004 6.034 -2.0094 -1.7662 -1.7519 221PRO CG10560 5.658 3.080 6.030 0.3264 -0.8011 0.0525 221PRO HG110561 5.623 3.025 5.940 1.3293 -0.4277 -0.5878 221PRO HG210562 5.567 3.091 6.092 -1.2244 -0.6379 -2.1523 221PRO C10563 5.973 3.144 6.232 -0.0421 0.0857 0.5047 221PRO O10564 6.004 3.099 6.342 -0.4413 -0.7961 -0.5163 222ALA N10565 6.063 3.186 6.140 -0.0970 0.0036 0.0701 222ALA HN10566 6.038 3.239 6.060 -1.8427 -0.4066 0.3094 222ALA CA10567 6.205 3.183 6.145 -0.3149 0.0286 -0.0319 222ALA HA10568 6.231 3.079 6.161 -2.7999 -0.5336 0.8040 222ALA CB10569 6.255 3.244 6.012 0.3352 0.1599 1.0601 222ALA HB110570 6.210 3.186 5.928 -0.0891 -0.0396 1.4249 222ALA HB210571 6.365 3.235 5.996 0.0386 0.4313 -1.7725 222ALA HB310572 6.226 3.350 5.995 -0.6398 -0.3918 -1.2526 222ALA C10573 6.256 3.260 6.255 0.2183 0.5667 0.0743 222ALA O10574 6.343 3.215 6.329 -0.3331 -0.2377 -0.2324 223ARG N10575 6.198 3.381 6.277 0.0888 0.2147 0.2567 223ARG HN10576 6.127 3.422 6.220 -0.6122 0.5735 1.3428 223ARG CA10577 6.214 3.472 6.388 -0.5825 -0.2676 -0.2593 223ARG HA10578 6.312 3.517 6.396 -1.7390 2.3595 0.4088 223ARG CB10579 6.123 3.592 6.370 0.7117 -0.1818 -0.3039 223ARG HB110580 6.016 3.562 6.357 0.5071 0.4786 -0.1623 223ARG HB210581 6.147 3.637 6.271 1.8764 0.9787 0.4807 223ARG CG10582 6.124 3.704 6.474 -0.5094 -0.8581 -0.3835 223ARG HG110583 6.112 3.802 6.423 0.7225 -0.1706 0.5984 223ARG HG210584 6.225 3.697 6.519 -0.6824 -0.0682 0.1432 223ARG CD10585 6.005 3.713 6.571 0.1359 -0.3347 0.3581 223ARG HD110586 5.979 3.609 6.600 2.4938 -1.5248 -1.3741 223ARG HD210587 5.920 3.767 6.526 -0.4208 -0.3434 1.3710 223ARG NE10588 6.046 3.797 6.695 0.3390 0.3394 -0.3328 223ARG HE10589 5.983 3.872 6.713 -2.2935 -1.1588 -2.6340 223ARG CZ10590 6.106 3.747 6.802 0.2180 -0.2085 0.4887 223ARG NH110591 6.175 3.634 6.805 -0.2798 -0.3686 0.4034 223ARG HH1110592 6.184 3.572 6.727 -0.1430 -1.2485 1.1038 223ARG HH1210593 6.197 3.603 6.897 1.8078 -0.1644 0.0349 223ARG NH210594 6.096 3.805 6.916 0.3711 -0.3692 -0.7179 223ARG HH2110595 6.042 3.889 6.920 -1.8749 -1.6624 -2.1340 223ARG HH2210596 6.143 3.765 6.995 -1.4238 -0.2499 0.4589 223ARG C10597 6.179 3.414 6.524 -0.1934 -0.5656 -0.5033 223ARG O10598 6.245 3.447 6.622 -0.4523 0.5782 -0.2526 224SER N10599 6.077 3.333 6.532 -0.0737 -0.7465 0.1658 224SER HN10600 6.015 3.316 6.456 -0.6572 -0.5627 0.5859 224SER CA10601 6.046 3.258 6.658 0.7257 -0.5163 0.4167 224SER HA10602 6.068 3.322 6.743 -1.1623 -0.7009 1.0995 224SER CB10603 5.890 3.216 6.656 0.1708 0.4119 0.1407 224SER HB110604 5.862 3.153 6.743 -0.9479 1.2717 0.4345 224SER HB210605 5.869 3.154 6.567 0.3593 0.5415 0.0058 224SER OG10606 5.805 3.337 6.648 0.0806 1.1344 -0.2595 224SER HG110607 5.827 3.402 6.714 -0.6746 -1.1912 2.4686 224SER C10608 6.128 3.130 6.665 -0.0323 0.3897 0.2470 224SER O10609 6.177 3.092 6.774 -0.4644 -0.7377 -0.6356 225PHE N10610 6.156 3.055 6.550 -0.0163 -0.3786 0.4191 225PHE HN10611 6.125 3.076 6.457 0.4065 0.9521 0.5654 225PHE CA10612 6.239 2.933 6.554 0.0182 -0.5188 -0.6013 225PHE HA10613 6.191 2.875 6.631 1.2339 1.4622 1.8023 225PHE CB10614 6.234 2.869 6.414 0.6720 -0.0823 -0.1599 225PHE HB110615 6.270 2.945 6.342 2.3300 2.1176 2.7538 225PHE HB210616 6.125 2.846 6.409 0.3511 1.3351 -0.0700 225PHE CG10617 6.321 2.740 6.415 0.7926 -0.0803 -0.1928 225PHE CD110618 6.276 2.628 6.485 0.0956 -0.6457 -0.2821 225PHE HD110619 6.188 2.633 6.547 1.5754 -0.9338 1.9914 225PHE CE110620 6.356 2.517 6.474 0.1675 0.4207 -0.2567 225PHE HE110621 6.320 2.423 6.515 -1.8200 0.7352 -1.1995 225PHE CZ10622 6.475 2.518 6.396 -0.0524 -0.0461 -0.0443 225PHE HZ10623 6.540 2.432 6.385 0.1955 0.1814 -0.3945 225PHE CD210624 6.441 2.746 6.339 0.0350 -0.4123 0.0199 225PHE HD210625 6.461 2.838 6.286 -1.3983 1.3446 2.2966 225PHE CE210626 6.523 2.634 6.332 0.7001 -0.0333 0.2953 225PHE HE210627 6.615 2.632 6.276 0.3188 0.6551 -0.3660 225PHE C10628 6.383 2.964 6.605 -0.3540 0.2373 0.1482 225PHE O10629 6.437 2.889 6.684 0.0653 0.5355 -0.4401 226GLY N10630 6.446 3.078 6.562 0.2551 0.6555 -0.6541 226GLY HN10631 6.399 3.141 6.500 -0.6863 1.1068 0.4779 226GLY CA10632 6.583 3.111 6.587 0.2249 0.1520 -0.0818 226GLY HA110633 6.603 3.201 6.530 -0.6402 -0.2553 -1.0661 226GLY HA210634 6.647 3.035 6.544 0.2486 0.9475 -1.5234 226GLY C10635 6.618 3.144 6.723 -0.1871 0.1321 0.0633 226GLY O10636 6.717 3.111 6.786 -0.1229 0.2575 -0.4393 227ALA N10637 6.526 3.222 6.785 -0.0412 -0.2111 -0.7669 227ALA HN10638 6.440 3.245 6.739 0.5334 0.9256 -1.3213 227ALA CA10639 6.528 3.256 6.922 0.7113 0.0143 1.0113 227ALA HA10640 6.622 3.304 6.943 0.6007 0.5501 0.2945 227ALA CB10641 6.402 3.344 6.947 -0.7526 -0.5325 0.0060 227ALA HB110642 6.310 3.282 6.940 -0.6171 -0.7657 0.2866 227ALA HB210643 6.392 3.412 6.859 -0.0205 -0.3843 0.0308 227ALA HB310644 6.407 3.411 7.035 0.2434 1.4717 -1.4906 227ALA C10645 6.521 3.130 7.010 0.2681 0.1147 -0.6396 227ALA O10646 6.593 3.120 7.110 0.1777 -0.4864 -0.3211 228ALA N10647 6.433 3.031 6.972 -0.5591 -0.2260 0.0222 228ALA HN10648 6.377 3.046 6.891 -3.0295 -1.3802 1.3758 228ALA CA10649 6.406 2.912 7.051 0.2578 0.4135 -0.0242 228ALA HA10650 6.383 2.943 7.152 -0.7765 -1.8333 0.4948 228ALA CB10651 6.284 2.843 6.994 0.1053 0.3048 0.3385 228ALA HB110652 6.204 2.913 6.963 -0.1306 -0.7504 -1.5939 228ALA HB210653 6.251 2.769 7.070 -1.7602 -0.0786 -0.7739 228ALA HB310654 6.318 2.791 6.901 0.5802 -2.0604 1.7318 228ALA C10655 6.523 2.823 7.070 -0.3189 0.3092 -0.1002 228ALA O10656 6.559 2.785 7.178 -0.5348 -0.1690 -0.1630 229VAL N10657 6.601 2.795 6.955 0.5807 -0.0136 -0.4526 229VAL HN10658 6.561 2.825 6.869 -0.3291 0.7407 0.2188 229VAL CA10659 6.715 2.709 6.952 0.0715 0.9970 0.6214 229VAL HA10660 6.684 2.616 6.997 1.2925 0.5402 0.5407 229VAL CB10661 6.759 2.678 6.804 0.3287 -0.0892 0.4343 229VAL HB10662 6.776 2.775 6.754 -1.7827 0.8790 1.4861 229VAL CG110663 6.892 2.591 6.799 0.2620 0.3373 0.6696 229VAL HG1110664 6.923 2.553 6.699 1.6191 -0.6643 1.4392 229VAL HG1210665 6.895 2.505 6.869 1.2326 -0.1635 0.0438 229VAL HG1310666 6.982 2.655 6.807 0.3413 0.5441 -1.3974 229VAL CG210667 6.641 2.633 6.717 0.3267 -0.5024 -0.0473 229VAL HG2110668 6.642 2.523 6.725 0.1142 -0.4238 1.3555 229VAL HG2210669 6.648 2.663 6.610 -1.6161 1.7175 0.3635 229VAL HG2310670 6.543 2.674 6.751 -1.1703 -2.6403 -1.5705 229VAL C10671 6.835 2.755 7.039 0.4274 -0.0254 -0.0432 229VAL O10672 6.900 2.673 7.101 -0.2813 0.2769 -0.0644 230ILE N10673 6.856 2.885 7.041 0.3885 0.3037 -0.0311 230ILE HN10674 6.795 2.941 6.986 0.9909 -0.8147 -1.9324 230ILE CA10675 6.967 2.945 7.109 0.5388 -1.1950 0.2259 230ILE HA10676 7.053 2.879 7.103 1.7049 0.3518 -0.8439 230ILE CB10677 7.016 3.073 7.030 0.4525 0.3831 -0.0844 230ILE HB10678 6.945 3.157 7.044 1.5928 1.2007 1.0701 230ILE CG210679 7.142 3.136 7.103 -0.1609 0.0978 0.2659 230ILE HG2110680 7.170 3.229 7.049 -1.2499 0.6057 0.5498 230ILE HG2210681 7.228 3.065 7.101 0.9754 1.2026 3.4222 230ILE HG2310682 7.129 3.177 7.205 0.8437 -0.5538 0.6748 230ILE CG110683 7.038 3.051 6.879 0.1846 0.9250 -0.7567 230ILE HG1110684 7.075 3.150 6.844 0.9550 1.6296 1.8600 230ILE HG1210685 6.938 3.022 6.841 -1.7261 0.1978 4.0769 230ILE CD10686 7.141 2.939 6.850 -0.2471 0.6606 0.1144 230ILE HD110687 7.082 2.845 6.859 0.4086 0.2204 -0.0480 230ILE HD210688 7.224 2.952 6.923 -1.2539 0.7910 1.2648 230ILE HD310689 7.170 2.958 6.744 1.0001 1.7121 0.6172 230ILE C10690 6.941 2.958 7.258 -0.6454 0.3183 -0.4265 230ILE O10691 7.032 2.938 7.346 0.1791 0.3814 -0.0154 231ILE N10692 6.814 2.992 7.303 0.1359 1.1239 -0.1522 231ILE HN10693 6.759 3.025 7.226 -0.7412 -1.5032 -0.7766 231ILE CA10694 6.777 2.999 7.439 0.6423 0.2626 -0.9546 231ILE HA10695 6.867 3.035 7.486 -1.7847 4.6136 0.9754 231ILE CB10696 6.654 3.096 7.464 -0.4229 -0.1484 -1.1098 231ILE HB10697 6.688 3.180 7.399 2.5006 -1.6266 -1.6607 231ILE CG210698 6.519 3.034 7.417 0.4657 -0.0728 0.1316 231ILE HG2110699 6.442 3.114 7.408 -0.9580 -1.5878 -2.9525 231ILE HG2210700 6.478 2.958 7.487 -2.0934 0.1221 -1.0105 231ILE HG2310701 6.527 2.990 7.315 0.3842 -0.2201 0.1892 231ILE CG110702 6.647 3.143 7.609 -0.4360 0.1377 -0.2278 231ILE HG1110703 6.627 3.054 7.673 1.5679 -0.4808 -0.3792 231ILE HG1210704 6.563 3.213 7.629 0.2168 1.4806 -1.9824 231ILE CD10705 6.778 3.213 7.659 -0.3363 0.4105 -0.5741 231ILE HD110706 6.805 3.300 7.597 1.4781 0.0069 -0.3861 231ILE HD210707 6.866 3.145 7.654 -0.6326 0.0559 -1.0738 231ILE HD310708 6.771 3.248 7.765 -1.2915 0.7395 -0.7345 231ILE C10709 6.742 2.871 7.498 0.2116 0.6390 0.5934 231ILE O10710 6.763 2.843 7.616 -0.3343 -0.3136 0.3717 232ASN N10711 6.700 2.775 7.414 0.3725 -0.9759 -0.9542 232ASN HN10712 6.703 2.803 7.319 -0.0430 0.9816 -0.4358 232ASN CA10713 6.652 2.639 7.451 -0.0278 -0.1974 0.4761 232ASN HA10714 6.591 2.594 7.375 -1.1485 -0.0139 1.2374 232ASN CB10715 6.779 2.552 7.449 0.0542 0.6432 -0.1333 232ASN HB110716 6.843 2.581 7.535 0.1465 -0.6058 0.2285 232ASN HB210717 6.841 2.559 7.357 -0.0298 -3.0028 -0.6187 232ASN CG10718 6.767 2.401 7.462 0.0316 0.3972 0.0283 232ASN OD110719 6.659 2.347 7.423 -0.2794 -0.0928 -0.3030 232ASN ND210720 6.867 2.325 7.512 1.0486 -0.3237 -0.2044 232ASN HD2110721 6.838 2.234 7.543 0.2193 0.2431 0.7795 232ASN HD2210722 6.956 2.369 7.525 -0.0879 2.2405 -0.5942 232ASN C10723 6.565 2.625 7.577 -0.1198 -0.2911 -0.4124 232ASN O10724 6.592 2.558 7.670 0.0442 0.4699 0.3962 233ASP N10725 6.452 2.695 7.575 -0.2843 0.1649 0.2694 233ASP HN10726 6.432 2.759 7.501 -2.3592 0.2982 0.8646 233ASP CA10727 6.374 2.712 7.698 -0.2632 0.5241 0.3063 233ASP HA10728 6.414 2.649 7.776 1.8899 0.8289 -0.5011 233ASP CB10729 6.356 2.865 7.727 0.1700 -0.0124 0.3377 233ASP HB110730 6.282 2.899 7.652 0.9106 0.6896 -0.0856 233ASP HB210731 6.449 2.916 7.696 -1.3904 2.0586 -1.1799 233ASP CG10732 6.322 2.888 7.871 -0.2413 -0.3472 0.3741 233ASP OD110733 6.295 2.791 7.951 0.0362 -0.1594 -0.7471 233ASP OD210734 6.307 3.009 7.910 0.1781 0.0249 -0.1829 233ASP C10735 6.240 2.642 7.689 -0.3799 0.4103 -0.1499 233ASP O10736 6.169 2.658 7.586 1.0421 -0.1071 -0.1280 234LYS N10737 6.193 2.571 7.796 0.3162 -0.2985 0.5139 234LYS HN10738 6.246 2.588 7.879 1.6001 0.2654 -0.3897 234LYS CA10739 6.075 2.478 7.793 -0.3526 -0.4079 0.2568 234LYS HA10740 6.113 2.401 7.727 -1.5988 -1.1957 0.4211 234LYS CB10741 6.064 2.408 7.937 0.1607 -0.4976 -0.4186 234LYS HB110742 6.085 2.488 8.011 2.8770 -0.4012 -1.1706 234LYS HB210743 6.153 2.346 7.960 1.0748 1.7286 2.5097 234LYS CG10744 5.938 2.327 7.982 0.2206 -0.4123 0.9552 234LYS HG110745 5.986 2.245 8.039 1.8905 -1.7777 -2.1895 234LYS HG210746 5.891 2.287 7.889 -0.1734 1.1225 0.4533 234LYS CD10747 5.829 2.405 8.056 0.1441 -0.0348 -0.5583 234LYS HD110748 5.802 2.477 7.976 -0.8031 1.0059 0.6574 234LYS HD210749 5.860 2.474 8.137 -1.7138 -0.9138 0.9705 234LYS CE10750 5.706 2.334 8.111 0.2905 -0.1305 -0.5539 234LYS HE110751 5.621 2.405 8.123 2.0525 1.9165 0.5550 234LYS HE210752 5.733 2.288 8.208 -2.4423 -1.1477 -0.1792 234LYS NZ10753 5.670 2.232 8.019 0.2543 -0.2153 0.4436 234LYS HZ110754 5.653 2.259 7.920 -0.4451 0.0137 0.6168 234LYS HZ210755 5.583 2.183 8.049 0.7022 0.4133 3.0497 234LYS HZ310756 5.741 2.158 8.003 0.7830 0.5010 -0.5954 234LYS C10757 5.942 2.536 7.748 -0.6203 -0.2304 -0.1863 234LYS O10758 5.873 2.475 7.669 0.4600 -0.4683 0.1537 235LYS N10759 5.904 2.653 7.801 0.5307 0.1865 -0.0184 235LYS HN10760 5.966 2.695 7.866 0.1075 0.0724 0.4684 235LYS CA10761 5.786 2.728 7.769 0.3714 0.1450 0.0158 235LYS HA10762 5.698 2.668 7.786 -1.1894 1.8461 -1.5201 235LYS CB10763 5.777 2.856 7.858 -0.4040 -0.8267 -0.0746 235LYS HB110764 5.856 2.928 7.826 -1.7545 0.2047 -1.2549 235LYS HB210765 5.806 2.817 7.958 -2.5189 -2.9035 -0.1816 235LYS CG10766 5.639 2.930 7.852 0.4228 -0.4094 0.0822 235LYS HG110767 5.634 2.966 7.748 0.0276 -0.7503 -0.0206 235LYS HG210768 5.624 3.020 7.915 -2.0594 0.3177 -1.3875 235LYS CD10769 5.512 2.840 7.876 0.9648 -0.1156 -0.0534 235LYS HD110770 5.540 2.782 7.966 1.9675 1.0161 0.3977 235LYS HD210771 5.497 2.758 7.803 2.2601 -1.7734 1.4489 235LYS CE10772 5.376 2.916 7.888 -0.2480 0.2371 0.2282 235LYS HE110773 5.367 2.967 7.986 1.1734 1.0305 -0.0361 235LYS HE210774 5.294 2.841 7.883 -0.2102 0.1563 0.7440 235LYS NZ10775 5.353 3.018 7.784 0.0515 -0.3038 0.4436 235LYS HZ110776 5.256 3.052 7.801 0.5599 0.4794 1.9723 235LYS HZ210777 5.358 2.983 7.687 -0.6728 1.0139 -0.0953 235LYS HZ310778 5.409 3.105 7.793 -1.0923 0.5080 -0.0865 235LYS C10779 5.783 2.769 7.632 0.3452 0.0057 0.0015 235LYS O10780 5.680 2.753 7.568 0.0716 0.0380 -0.1925 236ALA N10781 5.898 2.821 7.580 -0.1376 -0.0934 -0.2761 236ALA HN10782 5.979 2.819 7.639 1.2586 -0.1285 -2.0909 236ALA CA10783 5.911 2.866 7.440 -0.4947 -0.1767 0.1845 236ALA HA10784 5.836 2.938 7.411 0.3230 0.8686 0.6250 236ALA CB10785 6.054 2.928 7.405 0.2810 -0.4534 -0.3513 236ALA HB110786 6.122 2.854 7.359 0.4147 0.4093 -1.5873 236ALA HB210787 6.099 2.963 7.501 -0.5863 -1.8039 0.5890 236ALA HB310788 6.052 3.006 7.326 0.9269 -0.8987 -0.8164 236ALA C10789 5.890 2.743 7.344 0.4683 0.3007 0.0825 236ALA O10790 5.829 2.756 7.237 -0.1347 0.0560 -0.2237 237TRP N10791 5.940 2.626 7.386 -0.1931 0.3960 0.2067 237TRP HN10792 6.002 2.617 7.464 0.8288 -2.9963 -0.8334 237TRP CA10793 5.930 2.499 7.311 0.3592 0.0284 -0.1578 237TRP HA10794 5.939 2.514 7.205 -1.2496 1.6208 -0.1400 237TRP CB10795 6.017 2.387 7.360 -0.3491 0.1489 -0.0140 237TRP HB110796 5.983 2.293 7.310 -1.2095 1.0632 -1.2150 237TRP HB210797 5.996 2.369 7.467 -2.6809 -0.6185 -0.5222 237TRP CG10798 6.163 2.413 7.336 0.9713 -0.1404 -0.3578 237TRP CD110799 6.263 2.405 7.426 -0.5203 0.0433 -0.4062 237TRP HD110800 6.243 2.387 7.531 0.2582 -0.5899 -0.3629 237TRP NE110801 6.387 2.415 7.361 -0.2131 -0.4216 -0.4379 237TRP HE110802 6.477 2.415 7.399 -0.2507 1.4351 -0.2673 237TRP CE210803 6.361 2.429 7.225 -0.1607 0.3231 0.4062 237TRP CD210804 6.220 2.425 7.204 -0.4853 0.1788 0.0709 237TRP CE310805 6.170 2.448 7.076 0.3788 -0.1008 0.0671 237TRP HE310806 6.063 2.453 7.061 0.1554 -2.4845 0.5467 237TRP CZ310807 6.262 2.470 6.977 0.0850 0.3648 -0.7389 237TRP HZ310808 6.227 2.483 6.875 0.9363 -0.5964 -1.1824 237TRP CZ210809 6.451 2.439 7.124 0.2057 0.4223 0.4965 237TRP HZ210810 6.557 2.431 7.138 -0.0369 -1.2933 1.6592 237TRP CH210811 6.402 2.472 6.994 -0.3352 0.1297 -0.0682 237TRP HH210812 6.472 2.470 6.912 0.7284 -3.6366 0.7526 237TRP C10813 5.788 2.451 7.316 0.7825 -0.0496 -0.5894 237TRP O10814 5.744 2.391 7.217 -0.4085 0.1104 0.7010 238ASP N10815 5.714 2.477 7.425 0.4775 -0.4900 -0.0724 238ASP HN10816 5.755 2.523 7.504 -0.1279 2.9660 -1.5815 238ASP CA10817 5.580 2.424 7.439 -0.1632 -0.4087 0.1208 238ASP HA10818 5.575 2.322 7.404 0.5344 -0.3958 -0.0182 238ASP CB10819 5.528 2.445 7.584 -0.4615 0.0199 -0.1318 238ASP HB110820 5.418 2.444 7.594 -0.5617 -1.0400 -1.0952 238ASP HB210821 5.565 2.540 7.627 -0.8290 0.1355 -0.0758 238ASP CG10822 5.587 2.337 7.672 0.2442 0.8476 0.6060 238ASP OD110823 5.629 2.230 7.620 0.2428 -0.1161 -0.1434 238ASP OD210824 5.585 2.354 7.795 0.0999 0.8173 0.1770 238ASP C10825 5.475 2.497 7.348 0.1020 1.1216 0.5547 238ASP O10826 5.383 2.434 7.296 -0.2956 -0.2556 -0.3112 239ASP N10827 5.491 2.630 7.333 0.4391 0.3039 0.7781 239ASP HN10828 5.562 2.682 7.381 1.1121 0.0336 0.0944 239ASP CA10829 5.398 2.713 7.256 0.1931 -0.2329 0.1200 239ASP HA10830 5.305 2.661 7.239 0.4821 -0.0088 -2.5439 239ASP CB10831 5.404 2.854 7.335 -0.3904 -0.0171 -0.2120 239ASP HB110832 5.376 2.924 7.253 1.2026 0.0323 -0.7431 239ASP HB210833 5.506 2.874 7.374 -1.1005 1.1827 1.1086 239ASP CG10834 5.305 2.861 7.449 -0.7777 0.2805 -0.2161 239ASP OD110835 5.201 2.788 7.450 0.2182 0.0329 0.0805 239ASP OD210836 5.324 2.947 7.535 0.3845 0.3551 -0.5902 239ASP C10837 5.458 2.738 7.116 0.1275 -0.2034 0.2894 239ASP O10838 5.414 2.822 7.037 -0.8958 -0.1699 -0.2483 240HSD N10839 5.566 2.663 7.078 -0.1659 0.0433 -0.3908 240HSD HN10840 5.617 2.607 7.143 -1.2033 -0.3034 0.1454 240HSD CA10841 5.639 2.684 6.952 -0.1947 -0.1715 0.0941 240HSD HA10842 5.658 2.790 6.959 -0.5060 -0.1017 -0.0834 240HSD CB10843 5.772 2.611 6.942 0.4292 -0.4327 0.1094 240HSD HB110844 5.757 2.506 6.909 -0.2482 0.7622 -3.9106 240HSD HB210845 5.817 2.611 7.044 -0.4648 -1.2589 0.5208 240HSD ND110846 5.920 2.791 6.868 -0.6179 -0.4995 -0.2810 240HSD HD110847 5.914 2.856 6.943 0.3407 0.7661 -1.2578 240HSD CG10848 5.858 2.672 6.842 0.1101 0.2308 0.0234 240HSD CE110849 5.990 2.824 6.761 -0.2409 0.1089 0.5440 240HSD HE110850 6.046 2.914 6.738 0.1499 -0.1841 0.3327 240HSD NE210851 5.983 2.732 6.664 0.7308 0.2774 -0.2415 240HSD CD210852 5.892 2.633 6.711 -0.1983 0.4611 -0.2261 240HSD HD210853 5.841 2.552 6.660 -2.5395 1.9608 -0.4169 240HSD C10854 5.555 2.661 6.825 -0.1750 0.2434 -0.0432 240HSD O10855 5.561 2.729 6.727 0.4108 -0.1961 -0.0891 241TRP N10856 5.466 2.562 6.833 -0.0647 -0.0973 -0.0551 241TRP HN10857 5.465 2.503 6.914 0.8012 -0.2040 -0.1190 241TRP CA10858 5.368 2.527 6.731 0.9319 0.3370 -0.0276 241TRP HA10859 5.429 2.486 6.651 -0.5698 -0.9317 -0.5928 241TRP CB10860 5.276 2.417 6.784 -0.5449 -0.4911 0.1569 241TRP HB110861 5.337 2.339 6.836 -0.3457 -0.9496 -0.7340 241TRP HB210862 5.226 2.356 6.706 -2.1913 0.3718 0.5090 241TRP CG10863 5.169 2.452 6.876 0.6715 -0.1250 0.3890 241TRP CD110864 5.170 2.445 7.012 -0.2209 -0.3625 0.1717 241TRP HD110865 5.256 2.425 7.074 -0.5290 -0.6941 0.4941 241TRP NE110866 5.048 2.468 7.063 0.6254 0.2911 -0.3497 241TRP HE110867 5.010 2.425 7.142 1.1597 0.1448 -0.1650 241TRP CE210868 4.962 2.490 6.963 0.6298 0.6036 -0.0841 241TRP CD210869 5.027 2.483 6.837 0.1463 0.2823 -0.3237 241TRP CE310870 4.964 2.506 6.715 0.2647 -0.0482 -0.4925 241TRP HE310871 5.022 2.527 6.626 -1.9798 1.7317 -1.6302 241TRP CZ310872 4.825 2.517 6.723 -0.0230 0.6077 0.7294 241TRP HZ310873 4.768 2.522 6.631 -1.0008 2.9082 1.3768 241TRP CZ210874 4.823 2.512 6.965 0.8417 0.0051 0.5851 241TRP HZ210875 4.765 2.510 7.056 -0.6324 0.3291 -0.3186 241TRP CH210876 4.756 2.520 6.845 0.3571 0.1295 0.5427 241TRP HH210877 4.652 2.546 6.833 0.4084 0.0380 -0.1132 241TRP C10878 5.286 2.651 6.675 0.3204 0.3681 0.1489 241TRP O10879 5.259 2.661 6.552 -0.3177 0.4976 -0.7023 242ILE N10880 5.242 2.742 6.760 0.2326 -0.2518 -0.1962 242ILE HN10881 5.263 2.734 6.857 0.5361 -1.1350 -0.3206 242ILE CA10882 5.152 2.855 6.723 -0.3501 -0.5770 -0.5375 242ILE HA10883 5.060 2.808 6.691 -2.0152 2.1981 -0.1993 242ILE CB10884 5.114 2.942 6.840 0.0202 -0.1995 -0.7489 242ILE HB10885 5.202 2.980 6.897 0.7284 -2.7189 -0.0234 242ILE CG210886 5.038 3.070 6.799 -0.2958 -0.2609 -0.0197 242ILE HG2110887 5.029 3.144 6.882 -2.7957 -0.2068 -0.2762 242ILE HG2210888 4.938 3.047 6.758 0.1899 -0.4355 -1.1509 242ILE HG2310889 5.093 3.120 6.717 -1.3762 0.2009 -0.4795 242ILE CG110890 5.045 2.859 6.949 -0.0135 0.4862 -0.0667 242ILE HG1110891 5.091 2.759 6.966 0.6718 1.0709 1.7722 242ILE HG1210892 4.938 2.838 6.926 -0.6678 1.2922 1.9896 242ILE CD10893 5.044 2.924 7.084 0.5289 0.5304 -0.1943 242ILE HD110894 5.142 2.944 7.134 1.4949 -2.5229 -0.6706 242ILE HD210895 4.984 2.851 7.141 2.9521 -2.2643 -0.9919 242ILE HD310896 4.975 3.011 7.074 -1.4727 -0.9920 -0.2079 242ILE C10897 5.215 2.928 6.610 0.2118 -0.4667 0.8685 242ILE O10898 5.157 2.954 6.505 0.1786 -0.4441 0.2199 243PHE N10899 5.352 2.952 6.616 0.1524 -1.1417 -0.9419 243PHE HN10900 5.409 2.936 6.697 0.1537 1.0954 -0.4379 243PHE CA10901 5.410 3.048 6.520 0.7770 -0.4544 0.5833 243PHE HA10902 5.345 3.130 6.494 2.5502 1.0335 0.6447 243PHE CB10903 5.540 3.103 6.581 -0.0340 0.2336 0.0550 243PHE HB110904 5.576 3.180 6.510 -0.8403 0.1843 -0.4193 243PHE HB210905 5.620 3.026 6.582 1.5972 1.8526 -0.5961 243PHE CG10906 5.509 3.147 6.719 -0.1187 -0.0039 -0.1417 243PHE CD110907 5.406 3.241 6.739 -0.2221 -0.1721 0.0332 243PHE HD110908 5.368 3.295 6.653 -0.2501 1.2253 0.8832 243PHE CE110909 5.362 3.271 6.867 0.0428 0.2061 -0.2038 243PHE HE110910 5.272 3.329 6.881 0.1044 0.5251 -1.1080 243PHE CZ10911 5.419 3.206 6.978 0.4171 0.3419 -0.0806 243PHE HZ10912 5.387 3.225 7.079 0.0025 2.2200 -0.5332 243PHE CD210913 5.563 3.078 6.829 0.3592 -0.6791 0.3157 243PHE HD210914 5.629 2.994 6.810 0.5211 0.0015 -2.4705 243PHE CE210915 5.515 3.106 6.959 -0.1892 -0.5686 0.0205 243PHE HE210916 5.546 3.041 7.040 1.3736 0.4327 0.2548 243PHE C10917 5.447 2.977 6.396 -1.0180 -0.1061 -0.0115 243PHE O10918 5.506 3.043 6.314 0.3321 0.1809 0.4933 244TRP N10919 5.400 2.855 6.379 0.2664 -0.2817 -0.2815 244TRP HN10920 5.347 2.822 6.457 1.4108 -0.2561 0.5277 244TRP CA10921 5.413 2.794 6.251 -0.0749 0.8391 -0.4681 244TRP HA10922 5.466 2.860 6.184 0.1961 2.7450 1.5298 244TRP CB10923 5.481 2.651 6.274 -0.2837 -0.3718 1.1749 244TRP HB110924 5.467 2.589 6.184 -1.1613 -0.1692 1.1623 244TRP HB210925 5.433 2.590 6.354 1.9894 -1.9912 1.3904 244TRP CG10926 5.630 2.660 6.305 0.8106 -0.0646 0.4852 244TRP CD110927 5.690 2.647 6.426 -0.5555 -0.4063 -1.3303 244TRP HD110928 5.648 2.639 6.525 2.6556 -0.5236 0.1504 244TRP NE110929 5.829 2.657 6.410 -0.8238 -0.0910 -0.3365 244TRP HE110930 5.896 2.688 6.474 -0.0087 -0.4942 -0.9863 244TRP CE210931 5.859 2.671 6.285 -0.3975 0.8386 0.7215 244TRP CD210932 5.740 2.672 6.211 0.6091 0.6525 -0.2717 244TRP CE310933 5.740 2.661 6.066 -0.0024 -0.5998 -0.2838 244TRP HE310934 5.652 2.636 6.009 0.5706 0.4321 -1.6627 244TRP CZ310935 5.863 2.667 6.003 0.0362 -0.3363 0.4637 244TRP HZ310936 5.866 2.671 5.896 1.0342 2.1615 0.5283 244TRP CZ210937 5.980 2.674 6.221 -0.5340 0.8131 -0.2880 244TRP HZ210938 6.079 2.668 6.264 -0.1361 0.1622 -1.2834 244TRP CH210939 5.978 2.679 6.081 0.2285 0.3253 0.1500 244TRP HH210940 6.071 2.688 6.027 -0.7343 2.3208 -1.2891 244TRP C10941 5.281 2.772 6.189 0.0750 0.2229 0.1076 244TRP O10942 5.257 2.802 6.077 0.1322 -0.3094 -0.0334 245VAL N10943 5.177 2.724 6.268 0.6073 0.2154 0.2484 245VAL HN10944 5.188 2.695 6.363 0.7108 -0.6860 -0.0236 245VAL CA10945 5.045 2.705 6.219 0.6536 -0.1395 0.2536 245VAL HA10946 5.053 2.657 6.123 2.0220 -0.4803 0.5056 245VAL CB10947 4.969 2.608 6.311 0.2495 0.1069 -0.1802 245VAL HB10948 4.967 2.649 6.414 -0.1860 2.0425 -0.9117 245VAL CG110949 4.824 2.595 6.264 0.1612 0.4019 -0.3521 245VAL HG1110950 4.755 2.674 6.301 -0.6874 -0.2935 -0.4113 245VAL HG1210951 4.776 2.499 6.289 0.0771 0.7287 0.7704 245VAL HG1310952 4.822 2.609 6.153 -0.6954 0.5482 -0.3288 245VAL CG210953 5.039 2.467 6.300 -0.3658 -0.6840 -0.2350 245VAL HG2110954 5.140 2.463 6.345 0.0660 -0.5832 -1.1953 245VAL HG2210955 5.046 2.445 6.192 0.3865 1.8683 -0.7717 245VAL HG2310956 4.976 2.389 6.349 2.6900 -3.7113 -0.7977 245VAL C10957 4.968 2.835 6.178 -0.0724 -0.0327 -0.7210 245VAL O10958 4.911 2.848 6.068 -0.0326 0.2496 -0.1541 246GLY N10959 4.979 2.944 6.262 -0.1744 -0.0964 0.2069 246GLY HN10960 5.050 2.942 6.332 0.7933 -1.6225 -0.7764 246GLY CA10961 4.911 3.077 6.242 0.6111 0.1195 0.5376 246GLY HA110962 4.940 3.130 6.331 0.8837 0.8658 0.0148 246GLY HA210963 4.807 3.054 6.227 0.6598 -1.1517 1.8681 246GLY C10964 4.965 3.148 6.115 -0.2817 -0.4388 -0.3925 246GLY O10965 4.881 3.191 6.035 0.2483 -0.2405 -0.2619 247PRO N10966 5.098 3.176 6.097 0.0273 -0.1799 -0.3037 247PRO CD10967 5.200 3.162 6.197 -0.1511 -0.6712 -0.1185 247PRO HD110968 5.258 3.068 6.192 -1.1855 -1.3028 -0.4371 247PRO HD210969 5.150 3.170 6.296 -0.5161 2.2309 -0.4402 247PRO CA10970 5.146 3.264 5.984 0.1564 0.6826 -0.2659 247PRO HA10971 5.086 3.354 5.979 -0.2915 0.4735 0.9424 247PRO CB10972 5.292 3.295 6.024 -0.5949 0.0702 -0.1664 247PRO HB110973 5.317 3.397 5.989 0.7674 0.0264 0.6113 247PRO HB210974 5.365 3.216 5.997 0.6716 1.4065 -0.7351 247PRO CG10975 5.290 3.285 6.178 0.0089 -0.8126 0.2351 247PRO HG110976 5.388 3.264 6.225 0.5936 -0.0098 -0.6063 247PRO HG210977 5.253 3.382 6.216 -1.3599 -0.2591 -2.2545 247PRO C10978 5.131 3.199 5.848 -0.5329 -0.1534 -0.3293 247PRO O10979 5.096 3.267 5.754 -0.3102 -0.3247 0.5936 248PHE N10980 5.152 3.063 5.840 -0.6630 0.2792 0.0437 248PHE HN10981 5.164 3.019 5.929 0.5807 1.3710 0.4600 248PHE CA10982 5.109 2.975 5.733 0.1153 -0.5552 -0.0348 248PHE HA10983 5.166 3.007 5.647 0.5417 -1.4231 -0.0832 248PHE CB10984 5.140 2.828 5.752 0.3928 0.3140 0.4383 248PHE HB110985 5.074 2.766 5.688 1.4826 -1.2331 0.7429 248PHE HB210986 5.116 2.806 5.858 1.4373 -0.6222 0.4990 248PHE CG10987 5.278 2.782 5.717 -0.5257 0.2504 0.7076 248PHE CD110988 5.388 2.848 5.769 -0.1461 -0.3093 -0.5231 248PHE HD110989 5.378 2.926 5.843 1.8830 0.7785 -1.3209 248PHE CE110990 5.515 2.803 5.748 0.1941 0.3598 0.0945 248PHE HE110991 5.602 2.861 5.776 0.7264 0.7026 -2.1067 248PHE CZ10992 5.543 2.683 5.682 0.4019 0.0604 0.3019 248PHE HZ10993 5.645 2.659 5.656 0.5747 1.7776 -0.7678 248PHE CD210994 5.302 2.662 5.639 0.4218 -0.7300 0.1860 248PHE HD210995 5.217 2.609 5.597 -1.1817 0.6906 1.4604 248PHE CE210996 5.429 2.616 5.619 -0.0280 0.1196 0.4280 248PHE HE210997 5.456 2.533 5.555 2.1613 -0.3462 1.8244 248PHE C10998 4.958 2.997 5.684 -0.7890 0.1522 -0.1052 248PHE O10999 4.936 3.034 5.574 -0.4012 -0.5870 0.5079 249VAL N11000 4.867 2.975 5.782 -0.5360 0.0205 0.5354 249VAL HN11001 4.907 2.937 5.866 -1.5067 -0.8124 0.6501 249VAL CA11002 4.728 3.004 5.778 -0.0978 -0.0298 0.4584 249VAL HA11003 4.690 2.953 5.690 -0.6625 0.4774 0.4040 249VAL CB11004 4.657 2.957 5.903 0.4301 0.0780 -0.3052 249VAL HB11005 4.701 2.985 6.001 1.7403 1.1385 -1.1740 249VAL CG111006 4.509 2.998 5.914 -0.4496 0.2994 -0.3587 249VAL HG1111007 4.498 3.109 5.914 -0.0078 0.3497 -1.1067 249VAL HG1211008 4.464 2.956 6.006 -1.5317 -1.2159 -1.5335 249VAL HG1311009 4.453 2.956 5.828 0.3399 1.0894 -1.2759 249VAL CG211010 4.664 2.799 5.905 -0.0240 0.8227 0.1386 249VAL HG2111011 4.767 2.758 5.912 -0.8244 -1.2532 0.4203 249VAL HG2211012 4.620 2.758 5.812 0.4841 1.7401 -0.5200 249VAL HG2311013 4.605 2.750 5.985 0.8445 -1.7814 -0.6985 249VAL C11014 4.695 3.152 5.739 0.8159 -0.0492 -0.2160 249VAL O11015 4.614 3.176 5.649 -0.0899 0.2082 0.0519 250GLY N11016 4.759 3.248 5.805 0.3674 0.3338 -0.0793 250GLY HN11017 4.823 3.221 5.876 0.7782 -0.8473 -0.8557 250GLY CA11018 4.744 3.389 5.784 -0.1437 -0.6242 0.5702 250GLY HA111019 4.820 3.435 5.844 -1.2608 -0.0231 1.5591 250GLY HA211020 4.648 3.434 5.806 -0.1144 -0.6595 0.7665 250GLY C11021 4.781 3.426 5.639 -0.5745 0.5020 0.1741 250GLY O11022 4.721 3.494 5.560 -0.0731 0.3194 0.2935 251ALA N11023 4.895 3.372 5.593 -0.4880 0.4002 -0.6776 251ALA HN11024 4.951 3.307 5.643 -1.1102 -0.0902 -0.6036 251ALA CA11025 4.947 3.397 5.464 0.5968 -0.3430 0.2550 251ALA HA11026 4.947 3.504 5.449 1.0925 -0.6483 -2.3201 251ALA CB11027 5.083 3.335 5.440 -0.1188 -0.0267 0.2055 251ALA HB111028 5.068 3.229 5.469 -0.7850 0.1203 0.4134 251ALA HB211029 5.160 3.377 5.509 0.3251 -1.6747 0.7578 251ALA HB311030 5.119 3.344 5.335 -1.0044 1.7098 0.0151 251ALA C11031 4.855 3.347 5.352 -0.2187 -0.6645 -0.3916 251ALA O11032 4.829 3.416 5.253 0.3478 -0.1218 0.1406 252LEU N11033 4.803 3.225 5.366 -0.2349 0.0871 0.3187 252LEU HN11034 4.832 3.171 5.444 1.7550 0.1313 -0.3336 252LEU CA11035 4.708 3.152 5.279 0.0019 0.8874 -0.2958 252LEU HA11036 4.748 3.144 5.179 -0.4995 -1.3718 -0.3809 252LEU CB11037 4.696 3.005 5.337 0.2135 -0.2517 -0.1444 252LEU HB111038 4.657 3.010 5.441 0.4145 0.0548 -0.0820 252LEU HB211039 4.802 2.973 5.348 0.4446 0.6408 0.3094 252LEU CG11040 4.613 2.902 5.254 0.4930 -0.1420 -0.1968 252LEU HG11041 4.506 2.934 5.257 0.7297 0.6874 2.3566 252LEU CD111042 4.649 2.871 5.109 0.0641 -0.4112 0.1665 252LEU HD1111043 4.759 2.863 5.098 0.2999 2.7315 -0.7055 252LEU HD1211044 4.616 2.957 5.047 0.1427 0.5819 1.4569 252LEU HD1311045 4.608 2.774 5.076 1.5630 -0.7307 -0.8592 252LEU CD211046 4.622 2.768 5.339 -0.1359 0.1331 0.0345 252LEU HD2111047 4.723 2.724 5.323 0.2219 1.2886 -1.0909 252LEU HD2211048 4.539 2.703 5.304 -1.9494 1.3977 1.7476 252LEU HD2311049 4.598 2.795 5.444 -0.8789 0.6998 -0.2686 252LEU C11050 4.571 3.218 5.269 0.5619 0.2927 0.1157 252LEU O11051 4.511 3.244 5.165 0.2831 -0.4835 -1.0129 253ALA N11052 4.513 3.260 5.383 0.1645 0.4130 -0.3434 253ALA HN11053 4.570 3.248 5.463 0.3970 0.2185 -0.5376 253ALA CA11054 4.400 3.351 5.391 -0.3327 -0.3591 -0.3794 253ALA HA11055 4.307 3.309 5.356 -1.4402 1.6146 0.0213 253ALA CB11056 4.380 3.381 5.539 -0.2345 0.0292 0.1385 253ALA HB111057 4.377 3.288 5.599 1.7950 -2.3677 -3.1959 253ALA HB211058 4.291 3.443 5.566 -1.3003 -1.6126 0.5028 253ALA HB311059 4.472 3.426 5.581 -1.0026 0.6892 1.1727 253ALA C11060 4.430 3.484 5.312 0.1790 -0.3852 -0.5503 253ALA O11061 4.349 3.520 5.232 -0.0816 -0.4424 -0.0547 254ALA N11062 4.547 3.549 5.335 0.1273 0.2889 0.0431 254ALA HN11063 4.606 3.530 5.414 -1.3328 1.6186 1.5456 254ALA CA11064 4.579 3.664 5.258 -0.3056 0.3573 0.5944 254ALA HA11065 4.508 3.743 5.277 -0.0691 0.5447 0.7012 254ALA CB11066 4.718 3.722 5.305 -0.1995 0.1718 0.9001 254ALA HB111067 4.787 3.639 5.330 -2.0936 -1.7820 -0.0573 254ALA HB211068 4.706 3.791 5.391 1.5378 0.1413 1.2127 254ALA HB311069 4.768 3.777 5.222 0.8473 -3.8598 -1.4095 254ALA C11070 4.584 3.631 5.110 -0.0885 -0.1486 0.2709 254ALA O11071 4.532 3.707 5.031 -0.1042 -0.9373 -0.2023 255ALA N11072 4.643 3.516 5.065 0.0387 -0.6055 -0.0272 255ALA HN11073 4.697 3.462 5.129 0.6859 0.1878 0.1122 255ALA CA11074 4.638 3.463 4.934 -0.0027 0.1429 -0.0533 255ALA HA11075 4.680 3.534 4.864 1.2260 1.3958 1.8434 255ALA CB11076 4.729 3.335 4.924 -0.6059 -0.2807 -0.1242 255ALA HB111077 4.657 3.253 4.943 1.9102 -2.2877 1.2383 255ALA HB211078 4.806 3.339 5.004 -1.2755 1.8818 0.4886 255ALA HB311079 4.771 3.334 4.821 1.4018 0.0192 0.6346 255ALA C11080 4.497 3.428 4.874 0.3409 -0.5040 -0.3843 255ALA O11081 4.470 3.457 4.760 0.6069 0.0620 0.2378 256ALA N11082 4.402 3.373 4.946 0.2518 -0.3159 -0.1041 256ALA HN11083 4.426 3.343 5.038 0.8027 1.7914 0.4838 256ALA CA11084 4.263 3.366 4.906 0.1491 -0.0159 0.1309 256ALA HA11085 4.252 3.314 4.812 -0.9449 -0.0610 0.2809 256ALA CB11086 4.193 3.297 5.025 0.0979 0.0792 -0.2158 256ALA HB111087 4.225 3.191 5.040 -1.4957 -0.6255 -1.5563 256ALA HB211088 4.086 3.283 4.998 -0.0626 -0.2272 0.5511 256ALA HB311089 4.192 3.359 5.118 -1.9445 -1.4017 0.8356 256ALA C11090 4.200 3.503 4.889 -0.0904 -0.2471 0.3423 256ALA O11091 4.123 3.521 4.795 -0.4237 0.1716 0.2549 257TYR N11092 4.238 3.598 4.975 0.2596 0.1810 0.0734 257TYR HN11093 4.301 3.579 5.050 -0.0087 1.2592 0.5946 257TYR CA11094 4.186 3.733 4.979 0.0697 -0.2683 0.0078 257TYR HA11095 4.079 3.727 4.968 0.1933 -0.9373 -1.0952 257TYR CB11096 4.219 3.811 5.105 0.1481 0.3316 -0.0301 257TYR HB111097 4.327 3.839 5.107 0.1147 0.4778 1.6322 257TYR HB211098 4.201 3.752 5.198 -0.4223 0.2883 -0.1669 257TYR CG11099 4.145 3.939 5.116 -0.1427 -0.0229 -0.0152 257TYR CD111100 4.006 3.956 5.094 0.3662 -0.6534 0.3448 257TYR HD111101 3.945 3.874 5.058 1.5396 -1.2817 -0.2625 257TYR CE111102 3.947 4.081 5.093 -0.0713 -0.0957 0.2338 257TYR HE111103 3.841 4.099 5.094 -0.1716 -0.1988 3.5246 257TYR CZ11104 4.030 4.195 5.121 0.2835 0.7312 0.1446 257TYR OH11105 3.980 4.331 5.122 0.1317 -0.7381 0.3186 257TYR HH11106 4.058 4.381 5.148 0.1589 -0.4061 -0.3737 257TYR CD211107 4.225 4.048 5.149 0.5443 -0.3969 0.1618 257TYR HD211108 4.332 4.041 5.163 0.7879 -0.8332 -1.6915 257TYR CE211109 4.169 4.180 5.157 -0.9110 0.2103 -0.5876 257TYR HE211110 4.236 4.264 5.165 -1.5773 0.7173 -0.3049 257TYR C11111 4.239 3.811 4.856 -0.1454 0.2569 -0.0304 257TYR O11112 4.159 3.847 4.768 -0.6259 -0.3065 0.0576 258HSD N11113 4.371 3.818 4.834 -0.3170 0.5693 -0.0349 258HSD HN11114 4.427 3.782 4.909 -2.0790 0.7176 1.4385 258HSD CA11115 4.422 3.877 4.717 -0.0525 -0.2025 -0.0872 258HSD HA11116 4.386 3.979 4.721 -0.1470 -0.1454 -1.8227 258HSD CB11117 4.574 3.887 4.732 0.0868 0.1353 -0.3276 258HSD HB111118 4.626 3.790 4.746 -0.1563 0.2787 1.8669 258HSD HB211119 4.586 3.932 4.832 -1.3034 -2.2793 1.0300 258HSD ND111120 4.709 3.949 4.517 -0.1137 -1.0179 -0.0298 258HSD HD111121 4.716 3.858 4.477 0.7859 0.1150 -2.7110 258HSD CG11122 4.643 3.980 4.637 0.5802 -0.0795 0.0158 258HSD CE111123 4.777 4.060 4.478 -0.1183 -0.0319 0.5026 258HSD HE111124 4.835 4.068 4.386 0.0993 1.9998 0.7777 258HSD NE211125 4.768 4.156 4.566 0.4133 0.4213 -0.1371 258HSD CD211126 4.688 4.104 4.666 0.1712 -0.2227 -0.2580 258HSD HD211127 4.681 4.148 4.765 0.4344 0.0152 -0.3423 258HSD C11128 4.393 3.819 4.587 -0.8153 0.4428 -0.3871 258HSD O11129 4.353 3.894 4.500 -0.0222 0.3853 -0.0855 259GLN N11130 4.406 3.687 4.574 -0.1184 0.9174 1.1192 259GLN HN11131 4.436 3.622 4.644 0.1411 1.5247 1.5782 259GLN CA11132 4.414 3.618 4.436 0.6948 -0.3102 0.1710 259GLN HA11133 4.454 3.693 4.369 0.0959 1.1120 1.3226 259GLN CB11134 4.510 3.501 4.442 0.6044 0.7431 -0.5006 259GLN HB111135 4.511 3.448 4.344 0.2068 0.7928 -0.5335 259GLN HB211136 4.467 3.441 4.525 -0.1139 1.6170 -0.2267 259GLN CG11137 4.649 3.524 4.491 0.2546 -0.5387 -0.0405 259GLN HG111138 4.702 3.428 4.507 -0.0603 -0.8776 -0.9623 259GLN HG211139 4.652 3.597 4.575 -1.6956 -2.2777 1.6796 259GLN CD11140 4.735 3.579 4.377 -0.2602 -0.0709 0.0155 259GLN OE111141 4.765 3.695 4.371 -0.4498 -0.0063 -0.4218 259GLN NE211142 4.792 3.499 4.282 0.3156 -0.4043 -0.2048 259GLN HE2111143 4.847 3.534 4.207 -0.1764 -1.5312 -1.1087 259GLN HE2211144 4.772 3.401 4.282 0.2965 -0.4220 1.0151 259GLN C11145 4.273 3.572 4.395 0.3681 -0.8048 0.6101 259GLN O11146 4.248 3.540 4.279 0.1088 0.0389 -0.6934 260TYR N11147 4.183 3.568 4.490 -0.4845 0.2566 -0.0566 260TYR HN11148 4.209 3.574 4.586 2.0921 -0.8892 -0.5794 260TYR CA11149 4.051 3.510 4.474 0.0378 0.4060 1.0948 260TYR HA11150 4.038 3.492 4.368 1.9977 -1.7647 1.1654 260TYR CB11151 4.029 3.369 4.540 -0.0766 0.2514 -0.2086 260TYR HB111152 3.921 3.351 4.519 0.1145 1.7111 -2.8627 260TYR HB211153 4.050 3.369 4.649 -2.3407 -1.0486 0.2882 260TYR CG11154 4.123 3.267 4.472 -0.4350 -0.2099 0.1240 260TYR CD111155 4.088 3.216 4.350 0.5028 0.2793 0.0158 260TYR HD111156 4.000 3.251 4.298 0.1193 0.8677 1.0208 260TYR CE111157 4.184 3.134 4.281 -0.0034 -0.8589 -0.1774 260TYR HE111158 4.162 3.105 4.179 0.1354 0.0010 -0.4578 260TYR CZ11159 4.303 3.102 4.345 -0.2807 -0.4254 0.1753 260TYR OH11160 4.388 3.011 4.274 -0.0796 0.3993 -0.1523 260TYR HH11161 4.351 2.988 4.189 2.0786 -0.3388 -0.9502 260TYR CD211162 4.250 3.234 4.523 -0.4928 1.2453 -1.1792 260TYR HD211163 4.281 3.285 4.613 3.3279 0.6511 -1.9670 260TYR CE211164 4.345 3.155 4.464 0.7038 0.3254 0.0574 260TYR HE211165 4.445 3.139 4.501 2.3254 2.0161 -3.1465 260TYR C11166 3.936 3.600 4.513 0.7151 -0.0492 0.5646 260TYR O11167 3.861 3.640 4.423 -0.1943 0.0413 0.4376 261ILE N11168 3.911 3.639 4.641 -0.0953 -0.0709 1.0893 261ILE HN11169 3.983 3.614 4.705 1.8516 0.7570 -0.6385 261ILE CA11170 3.794 3.727 4.677 0.3988 -0.0768 -0.3730 261ILE HA11171 3.707 3.680 4.633 1.6320 -2.0708 -0.7861 261ILE CB11172 3.779 3.745 4.829 -0.0467 -0.0267 -0.1341 261ILE HB11173 3.875 3.785 4.868 0.1828 -1.2181 0.5830 261ILE CG211174 3.661 3.835 4.884 -0.1417 0.1046 -0.3256 261ILE HG2111175 3.678 3.840 4.994 0.6610 0.2611 -0.4535 261ILE HG2211176 3.567 3.780 4.862 -1.2822 1.9530 -0.2006 261ILE HG2311177 3.654 3.939 4.848 -3.9427 -0.2039 -0.8577 261ILE CG111178 3.790 3.606 4.909 0.0665 -0.2050 -0.2072 261ILE HG1111179 3.796 3.631 5.017 0.7246 0.4095 -0.3798 261ILE HG1211180 3.886 3.552 4.891 -1.7600 -2.5824 -4.1317 261ILE CD11181 3.675 3.511 4.876 0.2987 -0.5207 0.4571 261ILE HD111182 3.684 3.415 4.930 0.4014 -0.7230 0.0850 261ILE HD211183 3.673 3.486 4.767 -2.1278 -0.3801 0.4042 261ILE HD311184 3.580 3.560 4.906 -0.1916 -0.4847 -1.0671 261ILE C11185 3.787 3.865 4.617 -0.2464 0.0856 0.6007 261ILE O11186 3.687 3.909 4.563 0.4236 -0.0953 -0.2105 262LEU N11187 3.906 3.933 4.626 -0.2578 0.6281 0.1422 262LEU HN11188 3.979 3.885 4.674 -2.7687 -2.1922 1.4188 262LEU CA11189 3.905 4.069 4.585 0.2518 -0.3094 -0.4637 262LEU HA11190 3.805 4.105 4.605 0.2818 0.1244 -1.0689 262LEU CB11191 4.010 4.136 4.681 0.5334 -0.3762 0.7059 262LEU HB111192 4.109 4.131 4.630 -0.2089 -0.0704 -0.8211 262LEU HB211193 4.015 4.096 4.784 0.3853 -0.4372 0.6890 262LEU CG11194 3.985 4.284 4.697 -0.5873 0.5679 -0.1343 262LEU HG11195 3.966 4.314 4.592 -1.3947 0.7401 0.0562 262LEU CD111196 3.861 4.296 4.777 -0.2281 -0.0987 -0.5214 262LEU HD1111197 3.770 4.244 4.740 -2.3227 3.1287 -0.3314 262LEU HD1211198 3.822 4.400 4.783 -1.6859 -0.5954 -0.8889 262LEU HD1311199 3.884 4.261 4.880 0.9065 -0.1526 -0.7801 262LEU CD211200 4.110 4.355 4.750 -1.0759 -0.2600 -0.3121 262LEU HD2111201 4.095 4.465 4.746 3.4980 0.5204 -2.2375 262LEU HD2211202 4.199 4.339 4.685 -1.9373 1.7240 -2.0952 262LEU HD2311203 4.124 4.333 4.858 1.0285 -0.0673 -0.5072 262LEU C11204 3.945 4.088 4.435 -0.2548 -0.1213 -0.2326 262LEU O11205 3.890 4.172 4.365 -0.8621 -0.0589 -0.0016 263ARG N11206 4.016 3.989 4.385 -0.6015 -0.0912 0.0281 263ARG HN11207 4.036 3.910 4.441 -2.7421 -1.2435 -0.7053 263ARG CA11208 4.088 3.982 4.259 0.1722 0.9982 -0.6246 263ARG HA11209 4.157 3.899 4.259 1.1760 1.7760 -2.5934 263ARG CB11210 3.991 3.960 4.136 -0.2616 -0.0997 -0.4218 263ARG HB111211 4.051 3.972 4.043 -1.2904 3.0634 -0.7938 263ARG HB211212 3.927 4.051 4.130 1.7342 1.4290 0.1856 263ARG CG11213 3.914 3.828 4.123 -0.1456 -0.9647 -0.6311 263ARG HG111214 3.894 3.816 4.015 1.4069 0.3409 -1.1105 263ARG HG211215 3.815 3.831 4.174 0.1594 1.8546 -0.0373 263ARG CD11216 3.994 3.705 4.158 -0.2079 -0.2999 -0.1511 263ARG HD111217 4.012 3.686 4.266 0.2254 0.3083 -0.1118 263ARG HD211218 4.091 3.710 4.104 -0.3869 -0.5656 -0.4993 263ARG NE11219 3.912 3.589 4.106 -0.0147 -0.3358 -0.3347 263ARG HE11220 3.814 3.604 4.090 -0.2808 -0.7095 0.8336 263ARG CZ11221 3.964 3.470 4.069 0.2042 -1.3556 0.0182 263ARG NH111222 4.086 3.427 4.093 -0.3189 0.0823 0.0464 263ARG HH1111223 4.141 3.487 4.152 -2.6287 2.7161 -0.2707 263ARG HH1211224 4.108 3.330 4.081 -2.0663 -0.5338 1.4307 263ARG NH211225 3.876 3.392 4.018 -0.1001 1.0345 0.5920 263ARG HH2111226 3.781 3.419 3.999 -0.4463 -0.4487 0.1013 263ARG HH2211227 3.912 3.302 3.994 -1.1494 1.0583 -1.3575 263ARG C11228 4.175 4.103 4.239 0.0106 -0.0888 0.9588 263ARG O11229 4.144 4.193 4.158 0.5850 0.2482 -0.9886 264ALA N11230 4.281 4.109 4.316 0.2417 -0.3244 0.3995 264ALA HN11231 4.311 4.030 4.369 -1.7375 -0.4838 1.3699 264ALA CA11232 4.369 4.232 4.317 0.0855 -0.1292 -0.3376 264ALA HA11233 4.327 4.312 4.258 0.1339 -0.4081 -0.7559 264ALA CB11234 4.392 4.290 4.466 0.1541 0.1375 0.1592 264ALA HB111235 4.468 4.371 4.457 2.1287 -1.5770 0.6654 264ALA HB211236 4.429 4.220 4.543 1.5680 1.5936 0.8724 264ALA HB311237 4.295 4.337 4.493 0.5946 0.5900 0.9851 264ALA C11238 4.512 4.199 4.259 -0.2101 -0.7405 -0.0145 264ALA O11239 4.603 4.281 4.262 -0.2109 -0.0423 -0.6815 265GLY N11240 4.519 4.081 4.195 -0.0816 0.0948 0.0253 265GLY HN11241 4.443 4.019 4.210 1.6143 -1.5053 2.8654 265GLY CA11242 4.636 4.029 4.135 -0.1880 0.7564 0.1748 265GLY HA111243 4.603 3.939 4.084 -3.2081 0.0429 2.9895 265GLY HA211244 4.718 4.009 4.202 -0.5823 -0.4180 0.3337 265GLY C11245 4.695 4.106 4.016 -0.8449 -0.0719 0.3405 265GLY O11246 4.815 4.110 4.000 -0.5655 -0.4663 0.0148 266ALA N11247 4.622 4.165 3.924 0.1735 -0.0657 0.2101 266ALA HN11248 4.522 4.160 3.929 0.0040 0.3110 -1.9264 266ALA CA11249 4.675 4.216 3.792 -0.2795 0.9464 0.3516 266ALA HA11250 4.763 4.160 3.763 -0.6814 1.2558 -1.5791 266ALA CB11251 4.571 4.192 3.673 -0.3461 -1.0888 -0.2936 266ALA HB111252 4.549 4.084 3.660 1.2362 -1.2475 -2.0711 266ALA HB211253 4.623 4.220 3.579 -0.9582 0.4307 -0.1980 266ALA HB311254 4.480 4.254 3.690 1.1282 0.7535 1.3732 266ALA C11255 4.699 4.366 3.803 -0.3876 0.4518 -0.1759 266ALA O11256 4.699 4.441 3.707 0.3536 0.0434 -0.0669 267ILE N11257 4.722 4.415 3.929 -0.0880 0.4224 -0.3986 267ILE HN11258 4.716 4.344 3.999 -1.9923 0.8742 -0.0499 267ILE CA11259 4.717 4.551 3.962 -0.1797 -0.5910 -0.5036 267ILE HA11260 4.686 4.610 3.877 0.7131 -1.2890 -1.3469 267ILE CB11261 4.616 4.580 4.083 0.4182 -1.0062 -0.4905 267ILE HB11262 4.654 4.512 4.161 0.0043 -0.6103 0.0679 267ILE CG211263 4.626 4.727 4.130 -0.0544 0.1560 -0.5316 267ILE HG2111264 4.555 4.753 4.212 1.2255 -0.9080 0.9855 267ILE HG2211265 4.603 4.795 4.045 -1.2915 2.3088 1.3935 267ILE HG2311266 4.731 4.748 4.160 -0.0528 -2.0606 1.3329 267ILE CG111267 4.470 4.524 4.057 -0.1104 -0.0181 -1.1013 267ILE HG1111268 4.430 4.517 4.160 1.6943 -2.1534 -0.4647 267ILE HG1211269 4.480 4.417 4.030 1.1010 -0.6172 1.4347 267ILE CD11270 4.378 4.609 3.961 -0.6549 0.6495 0.4683 267ILE HD111271 4.401 4.582 3.856 -0.7426 1.4745 0.2306 267ILE HD211272 4.400 4.718 3.970 1.6469 0.1887 1.0037 267ILE HD311273 4.268 4.600 3.973 -0.7812 0.9212 -0.4200 267ILE C11274 4.864 4.602 3.990 -0.2691 0.0171 -0.6352 267ILE O11275 4.949 4.521 4.020 -0.3574 0.2588 1.1655 268LYS N11276 4.899 4.730 3.969 0.2418 -0.5378 -0.2901 268LYS HN11277 4.824 4.784 3.930 0.0201 0.7105 1.7154 268LYS CA11278 5.017 4.797 4.013 0.0019 0.8338 -0.6285 268LYS HA11279 5.070 4.717 4.064 -0.6834 0.6859 -0.1310 268LYS CB11280 5.105 4.864 3.911 -0.6404 0.3148 0.2565 268LYS HB111281 5.038 4.927 3.847 -1.2825 -1.8282 -1.2892 268LYS HB211282 5.157 4.785 3.854 -0.4774 -0.0516 0.9019 268LYS CG11283 5.226 4.953 3.956 -0.4477 1.0638 1.0749 268LYS HG111284 5.184 5.044 4.003 -0.1249 2.5578 -1.3490 268LYS HG211285 5.291 4.995 3.876 1.9962 1.3159 3.0815 268LYS CD11286 5.318 4.880 4.053 -0.1946 0.2868 -0.4233 268LYS HD111287 5.359 4.794 3.995 0.3041 0.6651 -0.6380 268LYS HD211288 5.264 4.849 4.145 -1.2550 0.8416 -0.8527 268LYS CE11289 5.441 4.969 4.093 0.1339 0.8936 -0.9883 268LYS HE111290 5.407 5.060 4.146 3.4051 0.1427 2.8763 268LYS HE211291 5.498 4.988 3.999 1.2773 1.1218 -0.2614 268LYS NZ11292 5.537 4.909 4.186 0.5367 0.4039 0.7785 268LYS HZ111293 5.606 4.844 4.142 1.3337 -0.0623 2.6132 268LYS HZ211294 5.492 4.852 4.260 1.6106 -3.8421 -1.4429 268LYS HZ311295 5.596 4.982 4.231 0.0970 0.4137 1.3479 268LYS C11296 4.976 4.904 4.119 0.3834 0.2659 -0.5097 268LYS O11297 4.903 5.000 4.088 -0.2787 0.6206 0.2790 269ALA N11298 5.021 4.893 4.246 0.3320 0.0093 0.0325 269ALA HN11299 5.063 4.814 4.289 1.7686 1.2178 0.9527 269ALA CA11300 4.997 4.995 4.346 0.2806 0.5799 -0.0416 269ALA HA11301 4.893 5.024 4.337 0.1997 0.0734 -0.7949 269ALA CB11302 5.029 4.926 4.482 -0.4399 0.0987 0.3328 269ALA HB111303 4.997 4.991 4.567 1.2028 2.5049 -0.7540 269ALA HB211304 5.136 4.896 4.490 -1.4837 -4.2460 0.2950 269ALA HB311305 4.973 4.831 4.486 0.7960 -0.8987 -2.7851 269ALA C11306 5.086 5.118 4.329 0.0536 -0.1239 0.1655 269ALA O11307 5.200 5.102 4.290 1.1010 0.1445 -0.3432 270LEU N11308 5.034 5.243 4.345 0.0580 0.4706 0.1395 270LEU HN11309 4.942 5.250 4.381 -0.0175 -0.9817 0.2914 270LEU CA11310 5.110 5.360 4.321 0.1857 0.1799 -0.1782 270LEU HA11311 5.202 5.325 4.275 -1.9334 -0.9941 -3.9454 270LEU CB11312 5.030 5.466 4.228 -0.4109 -0.3697 -0.3317 270LEU HB111313 5.070 5.569 4.225 -1.1168 -0.0417 0.9304 270LEU HB211314 4.931 5.486 4.273 0.0522 -0.9318 0.9684 270LEU CG11315 5.017 5.407 4.086 0.2164 -0.1797 0.2983 270LEU HG11316 4.970 5.307 4.088 -1.3949 0.5086 -0.9311 270LEU CD111317 4.920 5.491 4.009 0.0006 0.1890 -0.4374 270LEU HD1111318 4.958 5.595 4.008 1.5394 -0.3585 -1.4288 270LEU HD1211319 4.823 5.503 4.062 0.4970 2.6253 0.0370 270LEU HD1311320 4.901 5.450 3.907 -0.9380 1.1187 -0.6601 270LEU CD211321 5.153 5.391 4.021 -0.8548 -0.2366 -0.0459 270LEU HD2111322 5.215 5.483 4.027 0.9224 -0.9742 -3.7899 270LEU HD2211323 5.133 5.372 3.913 -1.5710 0.2629 -0.0081 270LEU HD2311324 5.200 5.302 4.068 -1.2109 -1.0249 -1.1190 270LEU C11325 5.142 5.420 4.460 0.3605 0.0752 0.7921 270LEU O11326 5.053 5.464 4.536 -1.4869 -0.1483 0.1466 271GLY N11327 5.269 5.434 4.496 -0.3325 1.0686 -0.9413 271GLY HN11328 5.327 5.369 4.448 -0.3452 -0.5780 1.1467 271GLY CA11329 5.336 5.508 4.603 -0.9377 0.6089 0.0080 271GLY HA111330 5.410 5.443 4.648 -0.1861 1.0128 -0.6094 271GLY HA211331 5.264 5.534 4.679 -1.8999 -2.2999 0.2312 271GLY C11332 5.399 5.633 4.556 0.6631 0.0346 0.3704 271GLY OT111333 5.498 5.628 4.475 0.1662 0.3393 -0.1800 271GLY OT211334 5.353 5.740 4.596 0.4162 0.2073 0.0177 21PRO N11335 6.854 9.202 3.743 0.1562 0.2362 0.8781 21PRO HN111336 6.885 9.136 3.674 -2.4188 -1.8880 1.5929 21PRO HN211337 6.828 9.284 3.690 -1.1003 -1.5897 -1.5472 21PRO CD11338 6.954 9.238 3.842 -0.1692 0.5195 -0.8407 21PRO HD111339 7.018 9.320 3.803 -0.8463 2.1937 1.3378 21PRO HD211340 7.020 9.148 3.841 0.4799 0.9072 1.3170 21PRO CA11341 6.731 9.140 3.808 0.8599 0.4864 -0.1522 21PRO HA11342 6.737 9.037 3.775 -2.0371 0.1481 0.1492 21PRO CB11343 6.752 9.176 3.960 -0.1157 -0.4625 -0.2831 21PRO HB111344 6.780 9.087 4.019 0.4005 0.1409 0.4082 21PRO HB211345 6.657 9.224 3.994 -0.0578 -0.4226 -0.1757 21PRO CG11346 6.867 9.272 3.964 -0.5756 0.2376 -0.2089 21PRO HG111347 6.831 9.374 3.938 -0.4531 -0.0153 -1.4454 21PRO HG211348 6.913 9.292 4.063 -1.2022 0.1480 0.1061 21PRO C11349 6.604 9.208 3.747 -1.1942 -0.1379 -0.6770 21PRO O11350 6.601 9.317 3.696 -0.6097 -0.1569 0.2324 22ALA N11351 6.492 9.137 3.757 -0.3268 0.4423 -0.0537 22ALA HN11352 6.498 9.044 3.792 0.5743 1.2492 2.0689 22ALA CA11353 6.359 9.170 3.713 0.3350 0.5547 -0.0146 22ALA HA11354 6.365 9.189 3.607 0.9451 0.2521 -0.0391 22ALA CB11355 6.276 9.043 3.717 0.4222 0.2368 -0.2063 22ALA HB111356 6.243 9.027 3.822 1.0233 -1.5549 -0.2581 22ALA HB211357 6.328 8.952 3.682 -0.3374 -0.2097 -0.2091 22ALA HB311358 6.182 9.060 3.660 0.3411 0.5807 0.0232 22ALA C11359 6.290 9.279 3.796 -0.4743 0.4210 -0.3023 22ALA O11360 6.322 9.298 3.914 -0.0125 -0.0474 0.4646 23PRO N11361 6.189 9.347 3.739 -0.5143 0.3257 -0.6739 23PRO CD11362 6.157 9.339 3.594 0.5591 -0.2091 0.4512 23PRO HD111363 6.098 9.249 3.567 -0.2661 0.7031 -0.9338 23PRO HD211364 6.247 9.343 3.528 0.1876 -1.5631 -0.1697 23PRO CA11365 6.102 9.449 3.809 0.2490 0.8171 -0.1136 23PRO HA11366 6.171 9.532 3.815 0.9922 0.3300 -1.5166 23PRO CB11367 5.991 9.462 3.713 0.8284 0.7310 -0.4480 23PRO HB111368 5.941 9.562 3.721 2.6127 1.5484 1.2563 23PRO HB211369 5.902 9.395 3.719 -0.5734 2.5995 1.1769 23PRO CG11370 6.061 9.449 3.572 -0.4873 -0.5422 0.5287 23PRO HG111371 5.985 9.432 3.492 0.4636 -0.8809 -0.3352 23PRO HG211372 6.118 9.544 3.561 0.4574 -1.1762 -0.3129 23PRO C11373 6.035 9.405 3.942 0.0827 -0.3083 -0.0430 23PRO O11374 6.029 9.287 3.974 0.5436 0.0301 0.0983 24LEU N11375 5.968 9.501 4.009 -0.1592 -0.1283 -0.3920 24LEU HN11376 5.978 9.594 3.974 2.8586 0.2727 1.1584 24LEU CA11377 5.898 9.486 4.130 -0.6099 0.6954 0.7165 24LEU HA11378 5.963 9.458 4.211 -2.9205 -1.7891 1.8859 24LEU CB11379 5.837 9.629 4.168 1.3753 -0.0065 -0.6282 24LEU HB111380 5.769 9.616 4.255 0.9542 1.0465 -0.7902 24LEU HB211381 5.777 9.651 4.077 -1.5589 0.0813 1.2013 24LEU CG11382 5.937 9.736 4.220 0.0051 -0.1865 -0.1570 24LEU HG11383 6.032 9.742 4.164 1.6391 -1.6716 2.3015 24LEU CD111384 5.876 9.876 4.221 0.2939 -0.2003 -0.2302 24LEU HD1111385 5.954 9.952 4.244 -1.3880 1.0527 1.7520 24LEU HD1211386 5.805 9.885 4.307 0.3811 1.0317 -0.2577 24LEU HD1311387 5.822 9.907 4.128 -1.4310 0.4323 0.9173 24LEU CD211388 5.978 9.695 4.361 0.2754 0.5160 -0.2220 24LEU HD2111389 6.032 9.598 4.353 -2.4623 -1.0911 -0.9824 24LEU HD2211390 5.891 9.670 4.426 0.0905 -1.2545 -1.0670 24LEU HD2311391 6.044 9.769 4.411 -0.6936 0.6774 0.8694 24LEU C11392 5.786 9.386 4.132 -0.1429 0.0917 0.0168 24LEU O11393 5.774 9.318 4.230 0.6529 0.3934 -0.0125 25PHE N11394 5.714 9.366 4.021 0.5830 0.0681 -0.6139 25PHE HN11395 5.724 9.422 3.939 -0.3355 1.9536 0.4846 25PHE CA11396 5.601 9.276 4.009 -0.0687 0.4748 -0.3776 25PHE HA11397 5.597 9.207 4.093 -1.8231 2.2612 1.1042 25PHE CB11398 5.470 9.348 4.032 -0.3384 -0.3229 0.3635 25PHE HB111399 5.461 9.380 4.138 -0.7982 0.1748 0.1797 25PHE HB211400 5.385 9.278 4.019 0.2517 -0.6967 -1.9128 25PHE CG11401 5.429 9.463 3.943 -0.2478 -0.2992 -0.1437 25PHE CD111402 5.361 9.436 3.823 0.2797 -0.3234 0.0400 25PHE HD111403 5.364 9.333 3.790 0.7561 -1.2565 2.7221 25PHE CE111404 5.312 9.536 3.735 -0.1576 -0.3741 -0.4570 25PHE HE111405 5.259 9.513 3.644 1.8131 -0.3907 -1.6739 25PHE CZ11406 5.325 9.672 3.779 0.9408 0.0561 -0.6113 25PHE HZ11407 5.311 9.749 3.705 2.6893 -1.7921 -3.0354 25PHE CD211408 5.444 9.596 3.983 0.3028 0.5960 -0.8688 25PHE HD211409 5.497 9.617 4.075 0.5443 1.7827 -1.2598 25PHE CE211410 5.397 9.695 3.901 -0.4231 -0.1769 -0.0780 25PHE HE211411 5.428 9.794 3.931 1.6769 -1.0157 0.6884 25PHE C11412 5.618 9.203 3.884 0.5016 -0.1112 0.1685 25PHE O11413 5.658 9.265 3.781 0.2905 -0.0099 0.2181 26ASP N11414 5.608 9.067 3.876 -0.5453 -0.2213 -1.1073 26ASP HN11415 5.583 9.011 3.955 1.7943 0.8699 0.5142 26ASP CA11416 5.625 8.987 3.757 -0.5430 -0.5759 0.5740 26ASP HA11417 5.709 9.022 3.699 1.8022 -3.4126 1.9358 26ASP CB11418 5.672 8.845 3.804 0.0488 0.0266 0.7075 26ASP HB111419 5.596 8.789 3.861 -0.3979 1.5456 1.6768 26ASP HB211420 5.744 8.865 3.887 -1.2123 -0.0856 1.8598 26ASP CG11421 5.738 8.760 3.696 -0.2088 -0.5479 -0.2684 26ASP OD111422 5.785 8.646 3.720 -0.3574 0.6921 -0.3321 26ASP OD211423 5.742 8.807 3.578 -0.5356 0.2803 -0.1476 26ASP C11424 5.499 8.983 3.682 0.5140 0.1988 0.0290 26ASP O11425 5.395 9.023 3.730 0.2659 -0.0890 0.3361 27VAL N11426 5.508 8.926 3.555 -0.1499 0.1351 -0.3321 27VAL HN11427 5.597 8.889 3.533 -0.2455 -0.1447 -0.2549 27VAL CA11428 5.388 8.897 3.468 -0.4829 -0.2771 -0.2611 27VAL HA11429 5.339 8.992 3.459 -0.7870 -0.4679 -0.6467 27VAL CB11430 5.447 8.844 3.329 0.0692 -0.1087 0.1929 27VAL HB11431 5.508 8.754 3.352 -0.7185 -0.5368 0.6406 27VAL CG111432 5.333 8.820 3.224 0.1753 -0.2251 0.0773 27VAL HG1111433 5.268 8.907 3.203 -0.2181 -0.4801 0.2194 27VAL HG1211434 5.260 8.744 3.258 -1.6866 0.9712 -1.0932 27VAL HG1311435 5.382 8.799 3.126 0.7577 0.7132 0.1516 27VAL CG211436 5.542 8.956 3.286 -0.1243 0.2090 0.2456 27VAL HG2111437 5.487 9.052 3.297 -1.4563 -0.1396 -2.5353 27VAL HG2211438 5.571 8.947 3.180 -1.1316 1.0116 -0.1232 27VAL HG2311439 5.636 8.963 3.345 -1.0726 -0.7583 1.9616 27VAL C11440 5.290 8.812 3.534 -0.2652 0.7346 -0.1209 27VAL O11441 5.173 8.844 3.537 0.4118 -0.2560 0.2029 28GLY N11442 5.339 8.708 3.614 0.5331 0.1346 0.2224 28GLY HN11443 5.435 8.683 3.610 -0.1417 -2.6198 -1.0392 28GLY CA11444 5.266 8.617 3.706 -0.1937 0.6689 -0.1822 28GLY HA111445 5.338 8.554 3.756 0.2911 -0.3724 -2.0966 28GLY HA211446 5.204 8.552 3.646 -0.2397 1.5826 -1.1589 28GLY C11447 5.181 8.683 3.805 0.3901 0.2389 0.1550 28GLY O11448 5.072 8.633 3.832 -0.3110 0.0730 -0.5349 29GLU N11449 5.235 8.789 3.866 0.5942 0.6430 -0.2673 29GLU HN11450 5.322 8.833 3.845 1.4063 -0.1867 1.1612 29GLU CA11451 5.169 8.875 3.964 0.0868 -0.5206 -0.3597 29GLU HA11452 5.113 8.807 4.027 0.9208 -1.7940 -0.9597 29GLU CB11453 5.268 8.962 4.035 0.1140 -0.6349 -0.2098 29GLU HB111454 5.209 9.031 4.099 1.7326 -0.6724 1.3816 29GLU HB211455 5.344 9.024 3.983 0.5111 -0.6345 0.3659 29GLU CG11456 5.332 8.874 4.148 -0.3984 -0.1632 -0.1671 29GLU HG111457 5.270 8.788 4.181 -0.2764 -0.4654 -0.7163 29GLU HG211458 5.355 8.932 4.240 3.5754 -1.1487 -0.3624 29GLU CD11459 5.458 8.814 4.099 -0.0988 0.2918 0.4427 29GLU OE111460 5.549 8.893 4.070 -0.2630 -0.0538 0.6179 29GLU OE211461 5.470 8.693 4.078 -0.3570 -0.4913 -0.2651 29GLU C11462 5.058 8.964 3.903 0.3378 0.4259 0.4288 29GLU O11463 4.959 8.982 3.972 -0.0305 -0.0684 -0.0886 30LEU N11464 5.075 9.020 3.787 0.4064 0.9076 -0.0430 30LEU HN11465 5.165 9.011 3.746 0.2067 -0.6874 -0.1724 30LEU CA11466 4.981 9.091 3.692 0.9958 0.3609 -0.5359 30LEU HA11467 4.933 9.167 3.753 1.5842 -0.1617 0.6120 30LEU CB11468 5.056 9.157 3.582 -0.4508 -0.6746 0.5491 30LEU HB111469 5.154 9.115 3.552 0.5331 0.8088 1.5665 30LEU HB211470 5.095 9.253 3.620 0.6883 -0.5871 -0.7885 30LEU CG11471 4.977 9.183 3.453 -0.3553 0.1413 0.6791 30LEU HG11472 4.869 9.184 3.479 -0.7953 -0.5611 -0.9579 30LEU CD111473 5.003 9.324 3.397 0.1662 -0.0969 -0.8178 30LEU HD1111474 5.109 9.337 3.368 1.0617 -1.9967 1.2720 30LEU HD1211475 4.986 9.391 3.484 1.2517 -1.7802 0.7743 30LEU HD1311476 4.938 9.344 3.309 -1.8045 0.7891 0.7472 30LEU CD211477 5.011 9.069 3.351 -0.3502 -0.2057 -1.6485 30LEU HD2111478 4.986 8.967 3.387 1.1259 -0.2664 -0.6979 30LEU HD2211479 5.120 9.063 3.329 -0.2213 -0.3296 -0.9923 30LEU HD2311480 4.963 9.078 3.251 0.5288 -1.9264 -2.2551 30LEU C11481 4.869 9.001 3.650 0.2842 0.4576 0.4192 30LEU O11482 4.754 9.046 3.645 0.3590 -0.1622 -0.4525 31LYS N11483 4.898 8.869 3.634 0.0409 -0.1125 0.1811 31LYS HN11484 4.993 8.845 3.616 -0.2045 -0.7378 -0.3238 31LYS CA11485 4.806 8.756 3.643 0.2699 0.1658 0.0813 31LYS HA11486 4.726 8.771 3.572 1.3160 -0.2172 -1.2071 31LYS CB11487 4.864 8.622 3.594 0.0374 1.1337 0.1548 31LYS HB111488 4.780 8.550 3.605 1.4838 -0.2775 2.7957 31LYS HB211489 4.953 8.577 3.643 -0.0286 1.4498 0.5753 31LYS CG11490 4.886 8.612 3.447 0.7680 0.1331 -0.6145 31LYS HG111491 4.973 8.680 3.432 0.0727 0.7726 -1.9096 31LYS HG211492 4.794 8.646 3.395 0.9270 1.1556 -0.2517 31LYS CD11493 4.904 8.472 3.400 0.2459 0.2543 0.2549 31LYS HD111494 4.978 8.412 3.456 -0.0731 -0.8314 -0.4443 31LYS HD211495 4.944 8.477 3.296 2.2918 2.2526 1.0647 31LYS CE11496 4.781 8.383 3.392 0.2123 0.2186 -0.0903 31LYS HE111497 4.726 8.431 3.308 1.4075 1.0409 -0.4375 31LYS HE211498 4.718 8.382 3.484 1.1756 -1.6465 0.6167 31LYS NZ11499 4.808 8.240 3.357 0.3251 0.0531 -0.1820 31LYS HZ111500 4.721 8.185 3.342 -0.3960 0.9823 0.4711 31LYS HZ211501 4.861 8.193 3.434 1.4653 -0.1714 -1.0803 31LYS HZ311502 4.870 8.231 3.274 -0.8092 1.2191 -1.1977 31LYS C11503 4.741 8.737 3.781 0.2582 0.5057 -0.1456 31LYS O11504 4.751 8.630 3.842 -0.0453 -0.1783 0.4978 32LEU N11505 4.670 8.836 3.835 -0.1441 -0.5899 -0.0595 32LEU HN11506 4.684 8.923 3.789 -0.6955 -0.2127 0.4697 32LEU CA11507 4.591 8.838 3.958 0.7559 0.3451 -0.1663 32LEU HA11508 4.659 8.879 4.031 -0.5454 3.6443 -0.6230 32LEU CB11509 4.482 8.949 3.962 -0.7338 0.2658 -0.1844 32LEU HB111510 4.436 8.943 4.062 1.4674 -0.0512 0.8710 32LEU HB211511 4.408 8.913 3.887 1.3660 0.1032 -2.3273 32LEU CG11512 4.534 9.089 3.924 -0.6198 -0.3204 -0.6870 32LEU HG11513 4.567 9.091 3.818 3.1179 -1.2950 0.3105 32LEU CD111514 4.416 9.185 3.933 -0.8425 -0.3254 -0.7291 32LEU HD1111515 4.461 9.285 3.912 2.0386 -1.3077 0.2332 32LEU HD1211516 4.380 9.173 4.037 2.8249 3.1756 1.2798 32LEU HD1311517 4.344 9.161 3.852 -0.0934 2.1595 -2.2452 32LEU CD211518 4.653 9.143 4.010 -0.2087 0.1976 0.4607 32LEU HD2111519 4.751 9.097 3.987 -0.2928 0.9107 -1.4793 32LEU HD2211520 4.643 9.119 4.118 0.8196 2.8034 1.2228 32LEU HD2311521 4.669 9.252 3.992 0.0434 -0.2093 -2.1598 32LEU C11522 4.532 8.706 4.018 1.0288 -0.0268 -0.6858 32LEU O11523 4.561 8.685 4.133 0.5935 -0.1598 -0.2203 33TRP N11524 4.451 8.626 3.947 0.0101 0.3393 -0.1594 33TRP HN11525 4.442 8.642 3.849 2.4121 -0.6272 -0.6263 33TRP CA11526 4.370 8.519 4.014 0.4216 0.3302 0.2660 33TRP HA11527 4.300 8.577 4.072 -0.7524 1.4707 -2.1555 33TRP CB11528 4.295 8.445 3.899 0.8494 1.0624 0.3025 33TRP HB111529 4.374 8.418 3.826 -0.2829 2.0064 -1.3477 33TRP HB211530 4.220 8.519 3.862 -0.0210 -0.5555 -1.3673 33TRP CG11531 4.226 8.312 3.930 0.3763 0.4280 0.1736 33TRP CD111532 4.093 8.314 3.951 0.3895 0.6143 0.0135 33TRP HD111533 4.038 8.406 3.967 1.8439 1.1502 2.3611 33TRP NE111534 4.040 8.186 3.947 0.0044 -0.0946 0.0408 33TRP HE111535 3.949 8.161 3.974 -0.0617 0.7725 0.6421 33TRP CE211536 4.140 8.100 3.930 -0.2804 0.3615 0.7441 33TRP CD211537 4.261 8.172 3.923 -0.2797 -0.1359 -0.0139 33TRP CE311538 4.374 8.103 3.898 0.4642 -0.2362 -0.0752 33TRP HE311539 4.462 8.159 3.870 -0.6496 1.6490 0.0455 33TRP CZ311540 4.374 7.962 3.889 -0.7768 0.0584 -0.4705 33TRP HZ311541 4.464 7.916 3.851 -0.1270 1.2831 -0.4751 33TRP CZ211542 4.134 7.959 3.918 -0.8201 0.5921 -0.1315 33TRP HZ211543 4.044 7.902 3.939 -0.6455 0.7009 0.9941 33TRP CH211544 4.254 7.891 3.906 0.1247 -0.1018 0.2702 33TRP HH211545 4.251 7.784 3.916 -1.5827 0.0812 2.8092 33TRP C11546 4.445 8.423 4.107 0.0608 -0.3651 -0.1715 33TRP O11547 4.409 8.400 4.225 -0.6506 -0.3211 0.6817 34SER N11548 4.563 8.378 4.059 0.4749 0.0322 -0.5801 34SER HN11549 4.600 8.392 3.967 3.6418 2.6945 0.8646 34SER CA11550 4.647 8.279 4.132 -0.7610 0.7368 -0.1982 34SER HA11551 4.577 8.227 4.195 0.2526 -0.9761 -0.4471 34SER CB11552 4.717 8.179 4.037 -0.3473 0.2786 -0.1320 34SER HB111553 4.792 8.227 3.970 -0.6664 -0.4394 -1.0248 34SER HB211554 4.647 8.134 3.964 0.7118 -1.9069 0.1022 34SER OG11555 4.779 8.071 4.107 0.2884 0.2350 0.1482 34SER HG111556 4.865 8.099 4.138 -1.0030 0.7959 3.6148 34SER C11557 4.756 8.343 4.215 0.2369 0.5192 0.2201 34SER O11558 4.816 8.295 4.315 -0.3265 -0.3334 0.2847 35PHE N11559 4.787 8.466 4.176 -0.4323 0.9174 -0.3696 35PHE HN11560 4.756 8.505 4.089 -0.3519 -0.1750 -0.9049 35PHE CA11561 4.875 8.546 4.258 0.1723 0.5791 -0.7625 35PHE HA11562 4.963 8.486 4.274 -0.0580 0.6577 0.9212 35PHE CB11563 4.917 8.678 4.196 0.4365 0.3480 -0.0284 35PHE HB111564 4.830 8.727 4.147 -2.8975 -1.4505 3.5255 35PHE HB211565 4.986 8.650 4.114 1.4473 -1.9916 1.5090 35PHE CG11566 4.989 8.770 4.294 -0.3480 0.2795 0.0012 35PHE CD111567 5.092 8.723 4.377 0.2378 0.0571 -0.5792 35PHE HD111568 5.124 8.620 4.366 -0.4399 -0.2554 0.2342 35PHE CE111569 5.153 8.804 4.476 -0.2825 -0.5874 0.1546 35PHE HE111570 5.232 8.764 4.539 0.1757 0.0311 -0.0170 35PHE CZ11571 5.108 8.937 4.484 -0.1840 0.1820 0.1017 35PHE HZ11572 5.149 8.998 4.563 0.8061 -0.4284 0.0622 35PHE CD211573 4.943 8.897 4.307 0.3054 -0.2239 0.2442 35PHE HD211574 4.860 8.932 4.247 -0.3636 -1.0228 0.6847 35PHE CE211575 4.997 8.979 4.409 0.0433 0.3986 0.8035 35PHE HE211576 4.956 9.076 4.431 0.7686 1.1123 -0.8001 35PHE C11577 4.801 8.578 4.392 0.5506 -0.2746 0.0916 35PHE O11578 4.856 8.559 4.497 -0.4587 0.5938 0.4488 36PHE N11579 4.671 8.621 4.380 0.2287 0.2616 -0.3648 36PHE HN11580 4.639 8.644 4.288 -0.9596 1.2265 0.2697 36PHE CA11581 4.588 8.645 4.496 0.0483 0.0099 0.1732 36PHE HA11582 4.646 8.702 4.566 1.6748 -1.7748 0.3738 36PHE CB11583 4.469 8.734 4.461 0.3313 -0.9475 0.3732 36PHE HB111584 4.416 8.686 4.376 -0.7356 2.1689 -0.8474 36PHE HB211585 4.497 8.837 4.432 -1.5792 -0.6642 -0.5759 36PHE CG11586 4.379 8.747 4.579 0.1912 0.3264 0.4463 36PHE CD111587 4.425 8.797 4.702 0.1331 0.3891 -0.3961 36PHE HD111588 4.530 8.824 4.709 0.1918 0.5449 -1.6696 36PHE CE111589 4.341 8.790 4.821 -0.7291 0.9649 0.2849 36PHE HE111590 4.374 8.825 4.918 -0.2627 1.7655 -0.1562 36PHE CZ11591 4.206 8.761 4.798 -0.4671 0.5067 -0.0597 36PHE HZ11592 4.151 8.762 4.891 1.1994 -0.5555 0.9989 36PHE CD211593 4.246 8.712 4.566 -0.1416 -0.0910 -0.2672 36PHE HD211594 4.204 8.669 4.476 -1.7308 -0.4269 0.6064 36PHE CE211595 4.158 8.723 4.676 -0.3043 0.4008 0.3911 36PHE HE211596 4.053 8.710 4.652 -0.1440 -0.1810 -0.0055 36PHE C11597 4.560 8.513 4.574 -0.7561 0.3166 -0.6424 36PHE O11598 4.562 8.515 4.697 0.4647 0.4257 0.0604 37ARG N11599 4.534 8.404 4.509 -0.1858 -0.5467 0.3226 37ARG HN11600 4.527 8.413 4.410 1.2065 -0.4984 0.2110 37ARG CA11601 4.502 8.280 4.575 -0.1068 0.5204 -0.2662 37ARG HA11602 4.440 8.302 4.661 -1.6096 -0.3660 -1.0723 37ARG CB11603 4.411 8.188 4.483 0.7353 0.6441 0.3265 37ARG HB111604 4.398 8.095 4.542 1.7791 -0.1043 -0.5576 37ARG HB211605 4.468 8.166 4.390 -0.4964 0.0612 -0.3189 37ARG CG11606 4.278 8.262 4.458 -0.2713 -0.3045 0.2395 37ARG HG111607 4.301 8.366 4.428 3.3575 -1.2208 -0.7283 37ARG HG211608 4.222 8.272 4.553 0.2140 5.1338 0.2448 37ARG CD11609 4.179 8.188 4.365 -0.3679 0.4681 0.4388 37ARG HD111610 4.159 8.085 4.400 0.8227 -0.6312 -1.8990 37ARG HD211611 4.226 8.172 4.266 0.2151 -2.1726 1.0729 37ARG NE11612 4.052 8.263 4.354 0.1365 0.3647 0.3753 37ARG HE11613 3.969 8.214 4.380 -0.9737 0.6114 -2.3371 37ARG CZ11614 4.031 8.380 4.300 0.4277 -0.0212 -0.6488 37ARG NH111615 3.918 8.426 4.255 0.5317 0.3545 -0.3262 37ARG HH1111616 3.849 8.354 4.246 0.4867 0.0720 1.8195 37ARG HH1211617 3.905 8.523 4.233 1.3209 0.7794 0.9486 37ARG NH211618 4.129 8.470 4.289 -0.1944 0.1459 0.0203 37ARG HH2111619 4.225 8.441 4.292 -0.3227 -0.2280 0.5346 37ARG HH2211620 4.111 8.532 4.213 0.5971 -1.9773 -2.0188 37ARG C11621 4.625 8.204 4.631 0.0325 -0.4510 0.4994 37ARG O11622 4.606 8.116 4.713 0.3333 -0.9432 -0.1562 38ALA N11623 4.748 8.241 4.589 -0.3655 0.4597 0.5581 38ALA HN11624 4.759 8.319 4.528 2.3614 0.3022 0.6844 38ALA CA11625 4.877 8.198 4.643 -0.0450 0.0146 0.0151 38ALA HA11626 4.869 8.093 4.667 -0.7538 0.3024 1.1423 38ALA CB11627 4.996 8.234 4.549 -0.1306 0.2743 0.6079 38ALA HB111628 4.999 8.344 4.539 1.0464 0.3311 1.3628 38ALA HB211629 4.980 8.185 4.451 -0.6469 2.3801 -0.4162 38ALA HB311630 5.094 8.206 4.592 -0.4804 -1.0775 0.5716 38ALA C11631 4.893 8.264 4.781 0.1264 0.4164 -0.1338 38ALA O11632 4.928 8.196 4.876 -0.3193 1.0031 -0.6665 39LEU N11633 4.856 8.394 4.797 -0.1771 0.3861 0.1087 39LEU HN11634 4.833 8.444 4.714 -1.6490 0.8638 0.7778 39LEU CA11635 4.858 8.461 4.925 -0.2228 -0.1110 -0.5488 39LEU HA11636 4.955 8.454 4.973 -2.5422 -0.8859 4.6580 39LEU CB11637 4.809 8.604 4.917 -0.2103 0.1235 -0.3464 39LEU HB111638 4.803 8.649 5.018 -1.6307 0.4912 -0.5795 39LEU HB211639 4.704 8.592 4.883 -1.0773 -0.8960 2.4756 39LEU CG11640 4.887 8.697 4.821 0.6870 -0.4392 -0.6943 39LEU HG11641 4.874 8.662 4.717 1.3919 -2.2708 -0.2050 39LEU CD111642 4.834 8.840 4.831 -0.3901 0.6081 0.0396 39LEU HD1111643 4.723 8.850 4.821 -0.6794 0.6242 2.6793 39LEU HD1211644 4.881 8.896 4.747 0.9768 -3.4467 -2.1207 39LEU HD1311645 4.874 8.889 4.922 0.5040 2.5599 -1.3210 39LEU CD211646 5.031 8.690 4.854 0.0327 -0.2329 -0.0263 39LEU HD2111647 5.047 8.688 4.963 -0.0719 -1.7195 -0.0197 39LEU HD2211648 5.091 8.775 4.816 2.3252 -1.8393 -0.1698 39LEU HD2311649 5.076 8.592 4.829 -1.4189 -1.1550 0.8706 39LEU C11650 4.765 8.389 5.026 -0.5170 0.0388 -0.0914 39LEU O11651 4.796 8.378 5.145 0.4965 0.3086 0.4926 40ILE N11652 4.646 8.348 4.984 0.0915 0.0658 -0.2995 40ILE HN11653 4.630 8.368 4.888 1.7974 -0.4037 -0.7253 40ILE CA11654 4.556 8.261 5.069 0.1741 0.8462 -0.1276 40ILE HA11655 4.529 8.315 5.159 -1.9740 0.5911 -0.5515 40ILE CB11656 4.424 8.218 5.003 -0.2164 -0.2548 -1.0410 40ILE HB11657 4.449 8.161 4.910 -0.0696 -0.9385 -0.5913 40ILE CG211658 4.335 8.120 5.093 0.2767 -0.5231 -0.5741 40ILE HG2111659 4.327 8.164 5.195 2.3981 -1.7971 0.2214 40ILE HG2211660 4.380 8.023 5.125 -3.3265 -1.4568 2.3817 40ILE HG2311661 4.239 8.102 5.040 -0.9146 0.2485 1.2429 40ILE CG111662 4.338 8.339 4.968 0.5165 0.0765 0.8188 40ILE HG1111663 4.404 8.406 4.909 0.6593 -0.6982 0.0856 40ILE HG1211664 4.302 8.381 5.064 -2.6374 -1.2653 0.3205 40ILE CD11665 4.223 8.306 4.866 -0.6336 0.4358 0.0228 40ILE HD111666 4.166 8.394 4.830 -2.6380 0.0718 2.0621 40ILE HD211667 4.142 8.244 4.910 -0.3260 0.1539 0.1985 40ILE HD311668 4.257 8.255 4.773 -0.1948 0.6428 0.0679 40ILE C11669 4.616 8.130 5.112 0.0836 0.3244 0.1119 40ILE O11670 4.607 8.093 5.228 0.4836 -0.3671 0.0562 41ALA N11671 4.677 8.050 5.017 0.3994 0.3337 -0.2292 41ALA HN11672 4.677 8.076 4.921 -1.0131 -1.3798 -0.7500 41ALA CA11673 4.737 7.923 5.050 0.0860 1.0356 0.1104 41ALA HA11674 4.658 7.861 5.089 2.1136 -0.7639 1.5868 41ALA CB11675 4.786 7.863 4.920 0.2382 -0.2222 0.5155 41ALA HB111676 4.881 7.910 4.886 -0.7962 0.6003 -1.4045 41ALA HB211677 4.703 7.877 4.848 0.8295 3.1729 0.3212 41ALA HB311678 4.814 7.756 4.924 1.0947 -0.1382 -1.6616 41ALA C11679 4.847 7.931 5.158 -0.4711 -0.1216 0.4226 41ALA O11680 4.849 7.852 5.255 -0.4563 0.4975 0.4171 42GLU N11681 4.931 8.036 5.150 -0.2964 -0.0145 -0.4362 42GLU HN11682 4.923 8.105 5.078 1.4397 0.0422 -0.6356 42GLU CA11683 5.029 8.063 5.254 0.3313 0.4327 0.2146 42GLU HA11684 5.086 7.972 5.257 3.1062 1.8036 -3.5484 42GLU CB11685 5.129 8.169 5.210 -0.0729 -0.4639 -0.3105 42GLU HB111686 5.206 8.192 5.286 -1.5768 -0.9863 1.4436 42GLU HB211687 5.075 8.261 5.178 0.2105 0.1831 1.0021 42GLU CG11688 5.214 8.129 5.088 -0.6406 -0.2797 0.3473 42GLU HG111689 5.284 8.207 5.052 1.5608 -3.0759 -1.9201 42GLU HG211690 5.163 8.105 4.993 0.5437 0.1096 -0.4070 42GLU CD11691 5.324 8.027 5.122 0.9661 -0.2375 0.1273 42GLU OE111692 5.402 8.045 5.214 -0.1992 0.3607 0.2677 42GLU OE211693 5.331 7.935 5.037 -0.1974 0.3644 -0.3638 42GLU C11694 4.971 8.088 5.395 1.0256 -0.5297 0.7112 42GLU O11695 5.013 8.027 5.491 -0.3437 0.2341 0.5485 43PHE N11696 4.858 8.169 5.396 -0.9365 -0.5591 -0.1073 43PHE HN11697 4.827 8.210 5.310 0.4570 0.7121 -0.0343 43PHE CA11698 4.787 8.205 5.518 -0.4049 -0.1748 -0.9801 43PHE HA11699 4.860 8.232 5.593 -1.5620 -1.6154 0.7557 43PHE CB11700 4.688 8.332 5.491 0.0429 0.2971 0.1331 43PHE HB111701 4.657 8.320 5.385 -0.0049 -0.0108 0.1798 43PHE HB211702 4.764 8.412 5.504 0.4458 -0.2818 1.6949 43PHE CG11703 4.569 8.354 5.573 0.0799 -0.0183 0.3831 43PHE CD111704 4.598 8.420 5.692 -0.0715 -0.8841 0.2036 43PHE HD111705 4.693 8.469 5.708 -0.6564 0.7738 -1.0143 43PHE CE111706 4.497 8.433 5.787 0.5852 -0.5385 -0.7018 43PHE HE111707 4.524 8.467 5.886 0.4730 -1.2617 -0.4154 43PHE CZ11708 4.372 8.367 5.763 -0.4673 0.4379 1.0453 43PHE HZ11709 4.289 8.371 5.831 -1.0991 -0.1233 0.3258 43PHE CD211710 4.445 8.294 5.542 -0.1124 0.0522 0.3644 43PHE HD211711 4.414 8.247 5.450 0.0097 0.0233 0.3389 43PHE CE211712 4.346 8.301 5.643 -0.7804 -0.9182 0.5362 43PHE HE211713 4.251 8.254 5.627 -0.3790 -0.9268 -2.3178 43PHE C11714 4.719 8.082 5.588 -1.3104 -0.4469 -0.0421 43PHE O11715 4.757 8.052 5.703 0.3219 0.0107 0.2342 44ILE N11716 4.645 8.007 5.515 0.1199 -0.6397 -1.0067 44ILE HN11717 4.620 8.028 5.421 -1.7035 1.7999 -0.0859 44ILE CA11718 4.584 7.884 5.570 -0.0409 -0.0888 1.0594 44ILE HA11719 4.528 7.904 5.659 1.0085 0.5234 1.5936 44ILE CB11720 4.474 7.820 5.474 0.0301 0.2793 0.0605 44ILE HB11721 4.511 7.824 5.369 4.5052 -0.7743 1.3668 44ILE CG211722 4.452 7.667 5.504 -0.5715 -0.5773 0.4193 44ILE HG2111723 4.383 7.625 5.427 -0.4502 0.8063 -0.4856 44ILE HG2211724 4.400 7.652 5.601 -2.4750 0.1009 -0.4385 44ILE HG2311725 4.550 7.616 5.506 0.5906 1.5698 0.7883 44ILE CG111726 4.347 7.909 5.485 -0.0591 -0.4204 0.0389 44ILE HG1111727 4.265 7.872 5.419 -0.0979 1.5393 -1.0883 44ILE HG1211728 4.370 8.009 5.443 -0.1214 -0.8946 -1.1709 44ILE CD11729 4.274 7.939 5.620 0.1571 0.2431 -0.1480 44ILE HD111730 4.226 7.848 5.662 -0.4270 -0.1082 -1.5381 44ILE HD211731 4.186 8.006 5.608 -0.9725 -1.4377 -1.7323 44ILE HD311732 4.339 7.982 5.699 -0.6170 3.1700 -0.9787 44ILE C11733 4.691 7.780 5.608 0.2644 -0.1319 -0.6032 44ILE O11734 4.692 7.725 5.717 1.0502 0.1185 -0.1333 45ALA N11735 4.794 7.758 5.523 0.2248 -0.0184 0.6735 45ALA HN11736 4.788 7.807 5.437 0.9164 2.8466 2.1172 45ALA CA11737 4.901 7.667 5.556 0.0490 -0.4855 -0.5179 45ALA HA11738 4.850 7.575 5.583 1.1294 -1.7856 -2.6411 45ALA CB11739 4.986 7.629 5.434 -1.0302 0.0814 0.6702 45ALA HB111740 5.019 7.716 5.373 -0.2159 1.6708 3.2450 45ALA HB211741 4.928 7.559 5.369 0.4893 -0.3516 -0.2804 45ALA HB311742 5.076 7.574 5.470 -1.3327 -0.2610 0.9114 45ALA C11743 4.979 7.711 5.688 1.3574 0.7657 0.1537 45ALA O11744 5.007 7.640 5.785 0.0446 -0.4982 0.3348 46THR N11745 5.010 7.843 5.693 -0.2279 0.5133 -0.2602 46THR HN11746 4.984 7.902 5.616 1.3048 0.7088 -0.6549 46THR CA11747 5.064 7.889 5.824 0.0580 -1.1306 0.4664 46THR HA11748 5.149 7.830 5.855 0.3894 -0.4815 0.8095 46THR CB11749 5.121 8.029 5.800 -0.0256 0.0032 -0.3925 46THR HB11750 5.039 8.104 5.807 0.9124 1.1041 -0.9365 46THR OG111751 5.183 8.046 5.675 -0.2185 0.0073 0.2418 46THR HG111752 5.128 8.021 5.601 -1.4787 2.6434 0.1552 46THR CG211753 5.228 8.057 5.908 -0.4778 -0.3384 0.0498 46THR HG2111754 5.274 8.153 5.874 0.9310 -0.3615 1.7741 46THR HG2211755 5.309 7.981 5.906 -1.4737 -1.4485 0.5779 46THR HG2311756 5.185 8.051 6.010 0.8467 -0.2192 0.6286 46THR C11757 4.969 7.889 5.940 -0.9895 0.1469 -0.6404 46THR O11758 5.011 7.861 6.051 0.0668 0.6966 -0.3680 47LEU N11759 4.840 7.906 5.922 0.1331 0.4268 0.5062 47LEU HN11760 4.808 7.921 5.828 0.3932 -2.5524 -0.1759 47LEU CA11761 4.735 7.890 6.015 -0.3513 0.0946 -0.2385 47LEU HA11762 4.771 7.947 6.100 3.0231 -0.9532 -0.8198 47LEU CB11763 4.601 7.950 5.960 0.2647 -0.0931 0.1564 47LEU HB111764 4.576 7.905 5.861 0.0650 0.6990 -0.1562 47LEU HB211765 4.612 8.059 5.944 -2.0381 -0.1542 -2.8270 47LEU CG11766 4.482 7.929 6.057 0.2024 -0.6825 0.7552 47LEU HG11767 4.516 7.960 6.159 0.4939 1.6495 0.0059 47LEU CD111768 4.367 8.021 6.023 -0.0288 0.9428 -0.1916 47LEU HD1111769 4.302 7.988 5.940 -0.2374 1.5130 -0.2621 47LEU HD1211770 4.395 8.123 5.989 -1.4751 1.0645 -1.0656 47LEU HD1311771 4.294 8.037 6.105 0.6116 1.6039 0.2690 47LEU CD211772 4.415 7.791 6.061 0.6559 0.0159 0.3483 47LEU HD2111773 4.401 7.750 5.959 -0.8393 -0.4269 0.6948 47LEU HD2211774 4.316 7.801 6.113 1.2231 -1.3731 1.8041 47LEU HD2311775 4.477 7.719 6.118 -1.1809 -1.9164 0.0351 47LEU C11776 4.719 7.751 6.073 -0.7865 -0.2979 0.0951 47LEU O11777 4.709 7.736 6.194 -0.7312 0.3100 0.0955 48LEU N11778 4.726 7.649 5.984 0.5460 0.2395 -0.3033 48LEU HN11779 4.719 7.680 5.889 -0.9567 -0.7033 -0.5356 48LEU CA11780 4.740 7.509 6.022 0.2663 -0.5395 0.2210 48LEU HA11781 4.670 7.489 6.102 -0.2336 0.7821 0.1377 48LEU CB11782 4.715 7.402 5.910 -0.5553 0.0949 0.1662 48LEU HB111783 4.729 7.295 5.938 -1.2084 0.5839 2.5948 48LEU HB211784 4.793 7.427 5.834 -0.0726 0.8391 0.8912 48LEU CG11785 4.578 7.422 5.840 -0.3113 0.2274 0.8402 48LEU HG11786 4.578 7.520 5.787 -0.6899 0.5253 1.3809 48LEU CD111787 4.550 7.313 5.732 0.2730 0.2154 -0.2646 48LEU HD1111788 4.594 7.216 5.765 -1.4113 0.2851 2.5525 48LEU HD1211789 4.611 7.342 5.644 1.4151 2.1218 1.0755 48LEU HD1311790 4.443 7.299 5.706 0.3627 -1.4313 0.1026 48LEU CD211791 4.460 7.436 5.937 -0.0138 -0.0213 0.3284 48LEU HD2111792 4.469 7.344 5.999 1.8653 -0.9661 -1.2304 48LEU HD2211793 4.362 7.431 5.884 -1.3845 -0.8755 2.7780 48LEU HD2311794 4.467 7.521 6.008 3.0631 -1.7737 2.3208 48LEU C11795 4.871 7.476 6.085 -0.7967 0.1121 0.3009 48LEU O11796 4.862 7.398 6.178 -0.1589 0.9592 0.2666 49PHE N11797 4.988 7.520 6.039 0.2418 -0.5258 -0.0522 49PHE HN11798 5.001 7.584 5.963 2.8563 1.6464 2.0154 49PHE CA11799 5.117 7.483 6.095 0.4005 0.2332 0.2780 49PHE HA11800 5.125 7.376 6.086 2.5862 0.0035 3.4852 49PHE CB11801 5.224 7.539 6.004 0.7603 -0.8704 -0.5208 49PHE HB111802 5.196 7.645 5.983 -2.1031 -1.3436 0.3854 49PHE HB211803 5.216 7.492 5.904 -0.2005 0.2456 -0.9973 49PHE CG11804 5.364 7.531 6.058 0.5826 -1.4854 -0.8745 49PHE CD111805 5.434 7.415 6.083 -0.3579 0.5110 -0.7413 49PHE HD111806 5.377 7.323 6.081 -0.2626 0.4072 0.6233 49PHE CE111807 5.569 7.413 6.123 -0.9801 0.4869 0.4152 49PHE HE111808 5.611 7.316 6.142 -0.8426 0.7191 1.3478 49PHE CZ11809 5.633 7.534 6.135 0.3255 0.2002 0.0095 49PHE HZ11810 5.740 7.543 6.143 0.2352 0.1843 1.5793 49PHE CD211811 5.432 7.653 6.068 -0.2811 -0.7595 0.1339 49PHE HD211812 5.387 7.746 6.037 3.0968 0.9406 -0.1101 49PHE CE211813 5.561 7.657 6.109 0.1057 0.1379 0.6520 49PHE HE211814 5.616 7.749 6.123 -1.6436 1.5042 -0.8562 49PHE C11815 5.133 7.518 6.239 -0.1520 -0.5356 0.0282 49PHE O11816 5.178 7.439 6.324 0.4690 -0.3157 -0.1939 50LEU N11817 5.092 7.646 6.268 0.5519 -0.4625 0.3298 50LEU HN11818 5.058 7.703 6.194 -1.7370 -2.5797 -0.3702 50LEU CA11819 5.081 7.694 6.404 -0.5798 -0.0312 0.3357 50LEU HA11820 5.177 7.667 6.447 0.8706 1.8860 -1.4793 50LEU CB11821 5.076 7.851 6.414 -0.2014 -0.9136 0.2814 50LEU HB111822 5.021 7.884 6.506 -0.7377 0.1317 -0.3954 50LEU HB211823 5.020 7.879 6.323 1.6619 -2.6627 -1.4900 50LEU CG11824 5.217 7.921 6.416 0.0983 0.1307 -0.1247 50LEU HG11825 5.201 8.031 6.417 -1.2987 -0.0583 -0.7354 50LEU CD111826 5.293 7.880 6.547 0.8531 -1.0023 0.3121 50LEU HD1111827 5.227 7.910 6.632 1.6066 -0.7920 0.8298 50LEU HD1211828 5.384 7.942 6.555 1.7376 -2.3691 1.3160 50LEU HD1311829 5.328 7.775 6.539 3.7564 0.0136 -2.3457 50LEU CD211830 5.313 7.887 6.296 0.0257 -0.0207 -0.1543 50LEU HD2111831 5.362 7.787 6.298 1.5369 0.6940 0.1830 50LEU HD2211832 5.394 7.962 6.305 0.1282 -0.1020 -0.3723 50LEU HD2311833 5.265 7.908 6.198 1.1514 0.9433 -0.5173 50LEU C11834 4.978 7.643 6.492 0.8530 -0.7300 0.5761 50LEU O11835 4.997 7.627 6.611 -0.0110 0.1311 -0.4682 51TYR N11836 4.852 7.608 6.437 0.0603 -0.7229 -0.2539 51TYR HN11837 4.835 7.630 6.342 0.3212 1.3300 0.1290 51TYR CA11838 4.741 7.543 6.510 -0.3886 0.4529 -0.3474 51TYR HA11839 4.712 7.597 6.600 0.5551 -2.5214 1.9120 51TYR CB11840 4.609 7.526 6.416 0.0813 -0.0409 -0.2453 51TYR HB111841 4.639 7.474 6.322 1.9612 -1.9592 1.3331 51TYR HB211842 4.563 7.624 6.389 -0.9585 -0.8826 -1.6580 51TYR CG11843 4.505 7.434 6.480 -0.5792 0.2705 0.0597 51TYR CD111844 4.433 7.473 6.597 -0.1678 -0.4454 0.4759 51TYR HD111845 4.455 7.570 6.639 -0.1857 -0.5477 0.7195 51TYR CE111846 4.339 7.388 6.658 -0.3814 -0.4621 0.4185 51TYR HE111847 4.293 7.424 6.749 -0.2952 -1.5086 0.8831 51TYR CZ11848 4.334 7.259 6.607 0.4496 0.7505 -0.0344 51TYR OH11849 4.270 7.164 6.689 0.9158 -0.3145 -0.6405 51TYR HH11850 4.257 7.086 6.634 -1.1931 -1.1907 0.9501 51TYR CD211851 4.470 7.309 6.420 -0.2472 0.4491 0.1556 51TYR HD211852 4.505 7.285 6.321 -0.2679 -0.2967 0.3293 51TYR CE211853 4.391 7.218 6.490 0.6215 0.5433 0.1212 51TYR HE211854 4.357 7.128 6.442 -4.3846 2.3101 -0.2526 51TYR C11855 4.786 7.406 6.568 0.3971 -0.2322 0.5547 51TYR O11856 4.782 7.379 6.683 -0.5240 -0.3629 -0.1610 52VAL N11857 4.836 7.320 6.479 -0.3547 -0.5032 0.3460 52VAL HN11858 4.837 7.337 6.381 -1.6137 -2.1760 -0.0079 52VAL CA11859 4.876 7.183 6.509 0.8846 0.2102 -0.3923 52VAL HA11860 4.788 7.149 6.562 -1.9029 2.6587 -3.0056 52VAL CB11861 4.887 7.097 6.382 0.2825 -0.1809 0.4315 52VAL HB11862 4.953 7.145 6.306 0.0120 -2.3840 -1.3055 52VAL CG111863 4.942 6.954 6.402 -0.7109 0.4181 -0.4795 52VAL HG1111864 5.053 6.955 6.405 -0.6467 -2.1045 0.2172 52VAL HG1211865 4.917 6.888 6.316 1.2960 -2.0632 0.6890 52VAL HG1311866 4.900 6.909 6.495 0.4437 -0.5355 -0.3902 52VAL CG211867 4.742 7.094 6.320 -0.1383 -0.9186 0.8133 52VAL HG2111868 4.732 7.184 6.256 -0.1421 -0.1105 1.9145 52VAL HG2211869 4.652 7.112 6.383 -1.7463 0.1636 -1.6605 52VAL HG2311870 4.730 7.010 6.248 -0.3414 0.0831 -0.3435 52VAL C11871 4.992 7.160 6.605 -1.0934 -0.0299 0.2021 52VAL O11872 4.998 7.073 6.689 -0.3074 0.2305 0.0403 53THR N11873 5.092 7.256 6.597 -0.1462 -0.2419 -0.1944 53THR HN11874 5.094 7.331 6.531 2.6436 -0.6965 -0.7349 53THR CA11875 5.217 7.243 6.670 -0.3503 0.5044 -0.0077 53THR HA11876 5.233 7.136 6.678 0.1189 0.4146 -1.6627 53THR CB11877 5.335 7.312 6.597 0.1695 0.0308 0.1638 53THR HB11878 5.423 7.311 6.665 -0.4979 -1.1210 1.0506 53THR OG111879 5.297 7.444 6.558 0.1537 -0.3513 0.0607 53THR HG111880 5.274 7.436 6.465 0.8465 -0.8193 -0.0787 53THR CG211881 5.364 7.225 6.472 0.3185 -0.1924 0.4659 53THR HG2111882 5.430 7.138 6.489 1.2563 0.2427 -0.7730 53THR HG2211883 5.423 7.273 6.392 0.4363 0.5663 0.9949 53THR HG2311884 5.274 7.196 6.414 -0.1419 0.4120 0.8566 53THR C11885 5.206 7.297 6.809 0.3666 0.7094 -0.0079 53THR O11886 5.264 7.239 6.896 0.9330 -0.1464 0.3390 54VAL N11887 5.130 7.403 6.830 0.0799 -0.2524 0.4442 54VAL HN11888 5.106 7.457 6.750 2.4699 0.1739 -0.0823 54VAL CA11889 5.105 7.464 6.962 0.1892 -0.4321 0.3410 54VAL HA11890 5.196 7.475 7.020 -0.6889 -0.3116 1.7541 54VAL CB11891 5.056 7.610 6.943 0.0840 -0.1737 0.0666 54VAL HB11892 4.966 7.613 6.877 0.1882 0.3380 -0.0543 54VAL CG111893 5.024 7.682 7.077 -0.3404 1.1375 0.8339 54VAL HG1111894 4.940 7.619 7.113 0.8374 -0.3088 1.1467 54VAL HG1211895 4.983 7.779 7.040 -1.4580 0.1712 -0.5314 54VAL HG1311896 5.112 7.688 7.145 -0.6165 3.6723 1.0902 54VAL CG211897 5.165 7.677 6.866 0.0729 -0.4522 1.0740 54VAL HG2111898 5.266 7.663 6.909 1.1011 -1.8170 -1.5661 54VAL HG2211899 5.148 7.786 6.849 2.0272 -0.1383 0.9032 54VAL HG2311900 5.165 7.648 6.758 -1.9349 -0.7040 1.1030 54VAL C11901 5.004 7.377 7.046 -0.2279 0.2870 0.0211 54VAL O11902 5.013 7.350 7.170 -0.2362 -0.0738 0.6816 55ALA N11903 4.905 7.326 6.977 -0.7703 0.4807 -0.5459 55ALA HN11904 4.903 7.352 6.880 -0.3915 -1.9285 -1.2735 55ALA CA11905 4.829 7.207 7.009 0.5202 -0.1326 -0.5876 55ALA HA11906 4.757 7.239 7.083 1.1516 -0.1458 0.0410 55ALA CB11907 4.734 7.169 6.894 -0.4154 -0.6086 0.7569 55ALA HB111908 4.671 7.079 6.908 -0.7747 -0.7758 -1.5905 55ALA HB211909 4.798 7.158 6.804 -0.1266 1.0966 0.7129 55ALA HB311910 4.668 7.256 6.875 3.1925 2.0951 -0.4267 55ALA C11911 4.903 7.084 7.063 0.3560 0.0792 -0.4660 55ALA O11912 4.854 7.022 7.159 -0.7158 -0.1091 -0.1166 56THR N11913 5.015 7.047 7.007 -0.2437 -0.0817 -0.4502 56THR HN11914 5.049 7.098 6.928 -0.8792 0.1322 -0.5881 56THR CA11915 5.094 6.933 7.059 0.0017 -0.2470 0.9114 56THR HA11916 5.025 6.852 7.076 -0.2945 0.0341 1.0631 56THR CB11917 5.191 6.892 6.950 -0.0550 -0.1810 0.2917 56THR HB11918 5.259 6.979 6.936 -1.9038 1.3912 0.6631 56THR OG111919 5.120 6.855 6.830 0.8396 -0.2347 0.3382 56THR HG111920 5.062 6.929 6.808 0.5042 -0.6204 -0.0810 56THR CG211921 5.264 6.761 6.982 -0.4182 0.1061 -0.1553 56THR HG2111922 5.330 6.740 6.895 0.3305 -0.2801 0.4867 56THR HG2211923 5.199 6.676 7.012 -0.0330 -0.4649 -0.9044 56THR HG2311924 5.341 6.776 7.061 -1.2165 -3.1910 1.4408 56THR C11925 5.168 6.966 7.191 -0.5457 -0.8789 -0.2973 56THR O11926 5.189 6.883 7.279 -0.3538 -0.3644 0.1208 57VAL N11927 5.207 7.087 7.223 0.1221 -0.0880 1.3887 57VAL HN11928 5.201 7.161 7.157 -0.9338 0.3437 1.9546 57VAL CA11929 5.262 7.131 7.354 -0.3043 0.6001 -0.1357 57VAL HA11930 5.348 7.072 7.385 -0.0321 1.2694 0.4268 57VAL CB11931 5.331 7.269 7.348 -0.2553 -0.5199 0.4427 57VAL HB11932 5.253 7.347 7.333 -0.0804 -0.1447 1.4300 57VAL CG111933 5.392 7.294 7.488 0.1024 -0.1006 0.1720 57VAL HG1111934 5.331 7.259 7.574 0.3706 -0.8151 0.0774 57VAL HG1211935 5.418 7.402 7.494 -1.4793 0.2906 0.4965 57VAL HG1311936 5.486 7.237 7.497 -0.6498 -1.2637 0.9697 57VAL CG211937 5.443 7.272 7.240 -0.0362 1.1996 0.5410 57VAL HG2111938 5.529 7.211 7.276 0.8646 -0.2293 -3.4785 57VAL HG2211939 5.485 7.374 7.222 0.8102 0.9979 1.3425 57VAL HG2311940 5.403 7.222 7.149 -2.3604 3.2859 0.3119 57VAL C11941 5.151 7.129 7.462 0.3019 0.0924 0.4375 57VAL O11942 5.165 7.087 7.576 -0.1410 0.3165 -0.4866 58ILE N11943 5.023 7.161 7.412 0.5511 -0.4067 0.0142 58ILE HN11944 5.017 7.193 7.318 2.7704 2.9468 0.8494 58ILE CA11945 4.911 7.156 7.505 -0.1571 0.4212 0.6249 58ILE HA11946 4.936 7.194 7.603 0.8250 0.6965 0.2789 58ILE CB11947 4.795 7.242 7.452 -0.4271 -0.2019 -0.2330 58ILE HB11948 4.768 7.219 7.347 -1.2352 -0.8556 0.1009 58ILE CG211949 4.679 7.214 7.540 -0.4413 0.0982 -0.8608 58ILE HG2111950 4.691 7.205 7.650 0.4641 -3.1932 -1.1304 58ILE HG2211951 4.631 7.118 7.512 0.7987 -0.6668 -0.4506 58ILE HG2311952 4.600 7.290 7.524 -1.2431 -0.6002 -0.3228 58ILE CG111953 4.832 7.396 7.463 -0.7322 1.1128 -0.0648 58ILE HG1111954 4.936 7.406 7.428 0.1240 -0.2282 1.8996 58ILE HG1211955 4.835 7.405 7.574 -3.1214 0.0535 0.1619 58ILE CD11956 4.753 7.489 7.380 -0.2721 0.2061 -0.2312 58ILE HD111957 4.655 7.510 7.426 -0.6832 -1.3984 -0.3027 58ILE HD211958 4.737 7.440 7.281 2.3968 0.8602 -1.0666 58ILE HD311959 4.809 7.582 7.357 -0.6185 0.4584 -0.0486 58ILE C11960 4.871 7.014 7.534 -0.2728 0.3351 0.2372 58ILE O11961 4.844 6.975 7.647 -0.0273 0.0524 0.2418 59GLY N11962 4.884 6.915 7.438 0.1470 -0.2143 -0.1330 59GLY HN11963 4.887 6.955 7.347 -0.4435 1.3009 0.4811 59GLY CA11964 4.857 6.775 7.468 0.2612 0.4012 -0.6435 59GLY HA111965 4.863 6.728 7.371 3.3889 0.0881 -0.3952 59GLY HA211966 4.768 6.765 7.528 1.4610 -0.2615 1.0846 59GLY C11967 4.972 6.712 7.559 0.1272 -0.4667 -0.0232 59GLY O11968 4.948 6.639 7.652 0.0689 -0.4150 -0.0465 60HSD N11969 5.098 6.750 7.530 0.1844 -0.2449 -0.0813 60HSD HN11970 5.110 6.802 7.446 -0.3607 -1.3763 -0.8806 60HSD CA11971 5.209 6.707 7.606 0.0252 0.4041 0.3099 60HSD HA11972 5.203 6.600 7.613 0.2706 0.2664 -1.0958 60HSD CB11973 5.337 6.752 7.532 -0.1653 -0.4726 0.7041 60HSD HB111974 5.330 6.859 7.504 -3.2759 -0.1515 2.2178 60HSD HB211975 5.342 6.697 7.436 -1.5499 -1.3804 1.1140 60HSD ND111976 5.504 6.594 7.662 0.4733 -0.2206 -0.5144 60HSD HD111977 5.440 6.521 7.688 -0.4246 0.4546 -0.7626 60HSD CG11978 5.469 6.717 7.606 0.1078 0.7492 0.4657 60HSD CE111979 5.630 6.599 7.702 -0.0378 -0.5729 0.2489 60HSD HE111980 5.672 6.516 7.760 -1.7222 -0.6987 1.3863 60HSD NE211981 5.684 6.713 7.668 0.0089 -0.7020 0.0711 60HSD CD211982 5.582 6.788 7.610 -0.3479 0.3357 -0.1210 60HSD HD211983 5.599 6.888 7.571 0.6601 -0.3938 -1.6611 60HSD C11984 5.217 6.750 7.746 -0.2044 0.1736 0.0248 60HSD O11985 5.256 6.669 7.833 0.7872 -0.0330 -0.1865 61LYS N11986 5.200 6.883 7.766 -0.1977 0.7885 0.4180 61LYS HN11987 5.174 6.938 7.687 -1.2664 -0.5327 -0.1868 61LYS CA11988 5.225 6.950 7.890 0.5910 -0.4288 -0.0105 61LYS HA11989 5.309 6.908 7.942 0.9195 1.4337 1.0691 61LYS CB11990 5.264 7.094 7.864 0.2076 0.2816 -0.2792 61LYS HB111991 5.284 7.149 7.958 1.1409 -1.1166 0.3815 61LYS HB211992 5.191 7.144 7.797 0.9187 0.5869 -0.8401 61LYS CG11993 5.397 7.102 7.793 0.0861 -0.0376 -0.1560 61LYS HG111994 5.419 7.206 7.760 -3.8043 1.1580 0.4759 61LYS HG211995 5.385 7.040 7.702 3.1746 1.5976 -1.8016 61LYS CD11996 5.524 7.046 7.870 -0.5035 -0.1098 0.5563 61LYS HD111997 5.622 7.059 7.819 -0.5049 -2.4342 -0.1354 61LYS HD211998 5.518 6.936 7.872 1.1594 -0.2254 0.7344 61LYS CE11999 5.533 7.095 8.016 -0.1127 -0.0216 -0.5007 61LYS HE112000 5.445 7.063 8.077 -0.8562 -0.7229 -1.9016 61LYS HE212001 5.551 7.205 8.014 2.3153 -0.3606 0.2610 61LYS NZ12002 5.649 7.033 8.086 0.4644 -0.4712 0.5040 61LYS HZ112003 5.651 6.929 8.077 0.4463 -0.2984 -2.5207 61LYS HZ212004 5.646 7.059 8.187 -1.4524 -2.3091 0.9862 61LYS HZ312005 5.738 7.073 8.049 -1.0282 2.4068 -0.2352 61LYS C12006 5.120 6.936 7.995 -0.8342 1.0583 -0.1517 61LYS O12007 5.149 6.977 8.110 -0.6479 -0.2035 0.3570 62LYS N12008 5.002 6.881 7.971 -0.4044 0.5942 0.6783 62LYS HN12009 4.987 6.857 7.875 -0.0870 1.8992 0.2811 62LYS CA12010 4.905 6.860 8.070 0.4864 0.1229 -0.3997 62LYS HA12011 4.914 6.917 8.161 -1.3192 -1.5175 0.9022 62LYS CB12012 4.769 6.899 8.013 0.6180 0.0578 0.3653 62LYS HB112013 4.776 7.005 7.981 -0.9385 0.1728 0.3658 62LYS HB212014 4.698 6.900 8.098 1.1293 -2.3593 0.9128 62LYS CG12015 4.704 6.797 7.916 -1.2755 0.4895 -0.3446 62LYS HG112016 4.677 6.706 7.975 -1.4299 1.5684 1.3392 62LYS HG212017 4.780 6.764 7.843 -0.1841 -1.1408 1.4323 62LYS CD12018 4.587 6.856 7.843 0.4253 -0.3035 0.0752 62LYS HD112019 4.552 6.776 7.774 0.1093 -0.9847 1.0104 62LYS HD212020 4.615 6.941 7.778 -1.4526 0.4331 0.1926 62LYS CE12021 4.486 6.926 7.931 -0.7005 0.1317 0.5738 62LYS HE112022 4.412 6.965 7.859 0.9127 2.5817 0.1089 62LYS HE212023 4.532 7.011 7.987 -1.5281 0.4130 0.8357 62LYS NZ12024 4.415 6.833 8.019 0.3614 -0.0828 -0.2245 62LYS HZ112025 4.484 6.797 8.089 0.8444 -0.5637 -0.9395 62LYS HZ212026 4.359 6.759 7.972 -1.0652 -1.4288 3.2058 62LYS HZ312027 4.344 6.889 8.070 -0.1385 -1.0565 0.1703 62LYS C12028 4.897 6.712 8.115 0.0137 -0.3825 -0.1876 62LYS O12029 4.844 6.685 8.220 -0.4257 -0.0317 -0.0407 63ASN N12030 4.960 6.617 8.038 0.7484 -0.3039 0.2913 63ASN HN12031 5.006 6.651 7.956 -2.8067 2.3648 -0.8763 63ASN CA12032 4.967 6.467 8.067 0.0156 -0.0737 0.1730 63ASN HA12033 4.871 6.449 8.112 0.0727 1.2721 0.8714 63ASN CB12034 4.973 6.389 7.931 0.0377 0.2362 -0.2734 63ASN HB112035 5.046 6.439 7.864 0.1448 0.6645 0.1582 63ASN HB212036 4.881 6.406 7.869 -1.4125 1.2301 2.0027 63ASN CG12037 5.027 6.251 7.942 0.4510 -0.1161 -0.0701 63ASN OD112038 5.134 6.222 7.893 -0.4345 0.4686 -0.2394 63ASN ND212039 4.945 6.169 8.022 -0.5079 -0.5042 0.0529 63ASN HD2112040 4.962 6.070 8.030 -0.6490 -0.4110 1.9646 63ASN HD2212041 4.865 6.205 8.071 0.2585 -0.7335 1.5366 63ASN C12042 5.074 6.437 8.172 -1.0006 0.2456 0.7239 63ASN O12043 5.183 6.489 8.163 0.4423 0.2360 -0.4961 64GLN N12044 5.045 6.355 8.266 -0.3322 -0.4037 0.0416 64GLN HN12045 4.956 6.310 8.268 -0.6363 -0.1637 -3.2285 64GLN CA12046 5.131 6.336 8.376 -0.0874 -0.1593 0.4717 64GLN HA12047 5.220 6.397 8.379 -0.1010 0.3944 -3.8202 64GLN CB12048 5.051 6.334 8.501 -0.3448 0.7302 0.3277 64GLN HB112049 5.114 6.317 8.591 -0.7351 0.6403 0.5863 64GLN HB212050 4.979 6.249 8.505 0.4395 0.0788 0.9572 64GLN CG12051 4.959 6.452 8.543 -0.3689 -0.0086 -0.4989 64GLN HG112052 4.938 6.434 8.650 1.2973 2.1116 0.2530 64GLN HG212053 4.873 6.461 8.473 0.2783 -1.0208 -1.4694 64GLN CD12054 5.052 6.575 8.537 -0.2432 0.1263 0.1909 64GLN OE112055 5.155 6.570 8.601 -0.3783 0.2764 -0.3536 64GLN NE212056 5.017 6.678 8.453 -0.4110 -0.1258 0.1088 64GLN HE2112057 5.068 6.764 8.449 -1.5746 0.7171 2.1297 64GLN HE2212058 4.951 6.657 8.381 0.6664 -1.6541 -0.5129 64GLN C12059 5.197 6.201 8.367 1.0400 0.4092 0.2560 64GLN O12060 5.288 6.171 8.441 0.0385 0.4200 -0.0941 65ASP N12061 5.157 6.112 8.268 -0.1270 -0.6334 0.6460 65ASP HN12062 5.088 6.136 8.200 -0.7209 0.0284 1.4663 65ASP CA12063 5.227 5.985 8.246 -1.0463 -0.5927 -0.0647 65ASP HA12064 5.227 5.930 8.339 0.4609 -0.8498 -0.1882 65ASP CB12065 5.154 5.899 8.143 -0.5484 -0.0942 -0.0513 65ASP HB112066 5.218 5.809 8.132 1.2709 1.3260 -1.8553 65ASP HB212067 5.134 5.924 8.037 -2.7534 -5.3144 -1.2012 65ASP CG12068 5.025 5.852 8.214 0.2297 0.1498 0.6392 65ASP OD112069 5.026 5.773 8.306 -0.0543 0.2171 -0.3755 65ASP OD212070 4.918 5.911 8.173 -0.7005 -0.1789 -0.4719 65ASP C12071 5.367 6.013 8.203 -0.0756 0.7872 0.4196 65ASP O12072 5.398 6.088 8.113 0.3230 0.1151 -0.3030 66ALA N12073 5.457 5.949 8.286 -0.7383 -0.1222 0.0525 66ALA HN12074 5.421 5.904 8.367 1.3688 -0.4067 0.9022 66ALA CA12075 5.597 5.955 8.265 -0.0076 -0.5781 -0.0854 66ALA HA12076 5.621 6.060 8.254 -1.0464 -0.2542 0.5776 66ALA CB12077 5.676 5.916 8.390 0.7152 0.5644 -0.1434 66ALA HB112078 5.657 5.809 8.414 5.4973 -0.5136 -0.2162 66ALA HB212079 5.654 5.977 8.481 -0.0734 0.8564 -0.5198 66ALA HB312080 5.786 5.920 8.373 1.3200 -4.4750 1.0475 66ALA C12081 5.639 5.877 8.141 -0.0510 -0.8732 0.2363 66ALA O12082 5.631 5.755 8.139 -0.2177 -0.3973 -0.1621 67CYS N12083 5.678 5.952 8.037 0.0011 -0.5163 0.4230 67CYS HN12084 5.681 6.051 8.053 -2.0583 -0.3368 -0.0271 67CYS CA12085 5.675 5.908 7.896 -0.2083 0.5816 0.4193 67CYS HA12086 5.646 5.989 7.831 0.3539 0.9852 0.6612 67CYS CB12087 5.812 5.855 7.853 -0.1820 -0.0158 -0.4992 67CYS HB112088 5.822 5.755 7.901 -2.7275 0.2531 0.7456 67CYS HB212089 5.891 5.908 7.910 -0.5771 -1.1834 1.2425 67CYS SG12090 5.843 5.863 7.674 -0.9761 -0.4450 0.1990 67CYS HG112091 5.910 5.978 7.683 -2.4192 0.3601 0.9369 67CYS C12092 5.571 5.804 7.863 -0.1832 0.2585 -0.2701 67CYS O12093 5.595 5.689 7.833 -0.4350 -0.0849 0.1639 68GLY N12094 5.444 5.843 7.865 0.0074 -0.2449 0.4865 68GLY HN12095 5.432 5.936 7.897 -1.8185 -0.1601 -0.3167 68GLY CA12096 5.333 5.761 7.816 0.0483 0.2542 0.1800 68GLY HA112097 5.279 5.734 7.906 1.0193 -2.5683 -0.0084 68GLY HA212098 5.368 5.674 7.763 -2.6491 -0.2542 -0.8918 68GLY C12099 5.234 5.819 7.721 0.0141 0.3786 -0.5512 68GLY O12100 5.150 5.748 7.668 -0.5252 -0.4102 0.0188 69GLY N12101 5.244 5.958 7.702 1.2429 0.2386 0.0172 69GLY HN12102 5.322 6.007 7.740 0.5755 0.2207 1.4318 69GLY CA12103 5.170 6.046 7.611 -0.3065 -0.6981 -0.0370 69GLY HA112104 5.185 6.147 7.645 -0.5922 0.2907 -2.6600 69GLY HA212105 5.069 6.009 7.608 -0.4089 -0.5837 1.3719 69GLY C12106 5.234 6.060 7.479 0.4952 0.4126 0.7045 69GLY O12107 5.281 5.965 7.419 -0.2349 0.7280 0.2013 70VAL N12108 5.240 6.190 7.420 0.0809 -0.1920 0.1562 70VAL HN12109 5.182 6.264 7.452 -1.7086 -1.0280 -0.9657 70VAL CA12110 5.309 6.206 7.290 -1.2020 0.0236 0.0422 70VAL HA12111 5.319 6.108 7.246 0.3379 -0.2240 0.8690 70VAL CB12112 5.243 6.304 7.195 0.1741 -0.2746 -0.6434 70VAL HB12113 5.297 6.316 7.099 -0.0100 1.5842 -0.5539 70VAL CG112114 5.095 6.262 7.170 0.0018 0.1581 0.2201 70VAL HG1112115 5.051 6.326 7.090 -1.7047 1.4971 2.1321 70VAL HG1212116 5.043 6.270 7.268 1.3479 -1.5348 1.1202 70VAL HG1312117 5.083 6.156 7.139 -0.2345 0.7439 -1.8801 70VAL CG212118 5.245 6.440 7.274 -0.1365 -0.8741 0.1125 70VAL HG2112119 5.184 6.521 7.228 -1.9840 -0.4864 2.9670 70VAL HG2212120 5.349 6.478 7.281 -0.8521 1.2341 0.2096 70VAL HG2312121 5.208 6.432 7.378 2.1394 3.2051 1.4707 70VAL C12122 5.457 6.244 7.300 -0.2544 -1.4279 0.8028 70VAL O12123 5.542 6.228 7.212 0.4793 -0.7360 -0.1534 71GLY N12124 5.496 6.278 7.425 0.0033 0.1630 -0.2680 71GLY HN12125 5.426 6.272 7.495 0.0074 0.1284 -0.2669 71GLY CA12126 5.631 6.327 7.450 0.1741 -0.4313 -0.1785 71GLY HA112127 5.694 6.241 7.438 0.7247 -0.1473 0.6352 71GLY HA212128 5.627 6.364 7.551 -0.5844 1.4566 -0.8495 71GLY C12129 5.683 6.447 7.373 -0.0783 -0.3788 -0.2147 71GLY O12130 5.619 6.499 7.278 -0.2816 0.3199 -0.0784 72LEU N12131 5.813 6.482 7.392 -0.0631 0.0217 0.0326 72LEU HN12132 5.869 6.422 7.448 0.7056 1.6896 1.1330 72LEU CA12133 5.881 6.588 7.320 -0.2641 -0.7524 -0.3995 72LEU HA12134 5.810 6.669 7.309 0.8106 0.6622 2.3061 72LEU CB12135 6.008 6.626 7.401 -0.4975 0.7154 -0.0939 72LEU HB112136 6.088 6.550 7.390 -0.8589 0.4394 -0.9016 72LEU HB212137 5.982 6.623 7.509 -1.9783 -0.6238 -0.4330 72LEU CG12138 6.075 6.758 7.358 -0.4436 -0.0646 0.3513 72LEU HG12139 6.109 6.739 7.254 -0.5304 -1.2797 0.5355 72LEU CD112140 5.975 6.881 7.355 0.4793 0.6429 -0.0864 72LEU HD1112141 5.921 6.900 7.450 0.2239 0.4983 -0.1976 72LEU HD1212142 5.898 6.863 7.276 3.3306 -1.7397 -2.5451 72LEU HD1312143 6.017 6.974 7.310 1.0896 -0.5151 -2.0519 72LEU CD212144 6.190 6.787 7.449 0.9496 0.1818 -0.1868 72LEU HD2112145 6.157 6.810 7.553 -1.4205 -0.6062 -0.7019 72LEU HD2212146 6.251 6.875 7.421 0.4700 0.5296 -0.1636 72LEU HD2312147 6.261 6.702 7.450 0.6620 -0.0763 -1.0674 72LEU C12148 5.931 6.547 7.188 0.8824 0.3126 0.9232 72LEU O12149 5.934 6.616 7.083 -0.1391 0.0047 0.1857 73LEU N12150 5.961 6.414 7.170 -0.1776 -0.8957 -0.3920 73LEU HN12151 5.960 6.366 7.257 -1.9569 -0.6190 -0.2126 73LEU CA12152 5.973 6.344 7.046 -0.2829 0.8304 0.5736 73LEU HA12153 6.051 6.389 6.986 -0.9089 0.1486 -0.7854 73LEU CB12154 6.000 6.200 7.077 0.4056 -0.9345 -0.2424 73LEU HB112155 5.909 6.157 7.123 0.0150 -0.7552 -0.8336 73LEU HB212156 6.086 6.193 7.147 0.1941 -1.5272 -0.0337 73LEU CG12157 6.039 6.106 6.966 0.2564 0.8201 0.3334 73LEU HG12158 5.946 6.090 6.907 0.2662 0.6466 0.3644 73LEU CD112159 6.140 6.161 6.858 0.3387 -1.1804 -0.2747 73LEU HD1112160 6.146 6.091 6.771 1.1143 2.1030 -3.0742 73LEU HD1212161 6.241 6.175 6.903 0.0084 -2.2072 0.8324 73LEU HD1312162 6.113 6.261 6.818 -0.4761 -1.7353 -1.1539 73LEU CD212163 6.081 5.966 7.014 0.0519 0.2644 -0.4826 73LEU HD2112164 5.999 5.928 7.079 -2.3209 5.0139 -0.2878 73LEU HD2212165 6.181 5.981 7.059 -0.7184 0.0071 1.4047 73LEU HD2312166 6.091 5.904 6.922 0.4957 2.6934 -2.1547 73LEU C12167 5.849 6.363 6.954 -0.4029 -0.2925 0.2854 73LEU O12168 5.857 6.391 6.837 1.0433 -0.4739 -0.3847 74GLY N12169 5.731 6.361 7.019 -0.1074 0.5733 -0.3217 74GLY HN12170 5.719 6.348 7.118 -0.5728 -1.6414 -0.6028 74GLY CA12171 5.602 6.387 6.949 -0.1208 0.1358 0.2192 74GLY HA112172 5.515 6.356 7.004 0.2248 -0.8004 0.2582 74GLY HA212173 5.613 6.322 6.864 -0.3643 -0.5315 0.6868 74GLY C12174 5.585 6.536 6.907 0.4630 -0.3237 -1.0812 74GLY O12175 5.531 6.563 6.799 0.1309 0.5093 -0.1597 75ILE N12176 5.634 6.630 6.989 -0.3750 0.2090 0.1775 75ILE HN12177 5.668 6.602 7.079 3.9002 1.9760 -0.6376 75ILE CA12178 5.650 6.771 6.953 -0.0077 -0.3620 -0.6696 75ILE HA12179 5.553 6.803 6.919 0.0676 0.6803 0.0625 75ILE CB12180 5.684 6.865 7.069 -0.0297 0.9054 -0.2493 75ILE HB12181 5.782 6.833 7.111 -0.0135 1.9243 0.5428 75ILE CG212182 5.693 7.012 7.015 -0.3823 -0.0863 -0.7702 75ILE HG2112183 5.611 7.045 6.948 -0.2128 1.6795 -0.1643 75ILE HG2212184 5.785 7.017 6.953 -1.1635 2.3752 -1.8557 75ILE HG2312185 5.717 7.076 7.103 2.3409 -0.4663 -1.1613 75ILE CG112186 5.573 6.859 7.172 0.6401 -0.3916 0.4394 75ILE HG1112187 5.558 6.752 7.198 -1.2019 -0.2838 -0.0814 75ILE HG1212188 5.483 6.911 7.134 1.8497 1.1356 -0.4882 75ILE CD12189 5.608 6.924 7.306 -0.8459 0.0020 -0.0519 75ILE HD112190 5.659 7.022 7.296 -1.0623 0.0953 -0.2664 75ILE HD212191 5.679 6.865 7.369 -1.0228 0.1639 0.2986 75ILE HD312192 5.518 6.932 7.369 0.0972 -1.3240 1.5417 75ILE C12193 5.743 6.801 6.830 0.5669 0.1410 -0.0550 75ILE O12194 5.709 6.862 6.732 0.0082 -0.0622 0.3239 76ALA N12195 5.865 6.752 6.836 -0.2124 0.0782 0.1701 76ALA HN12196 5.905 6.707 6.915 1.1032 -2.0411 -1.5911 76ALA CA12197 5.956 6.757 6.720 0.2833 -0.3926 0.1071 76ALA HA12198 5.976 6.862 6.707 -2.8956 0.2540 -0.3151 76ALA CB12199 6.088 6.682 6.766 1.0023 0.3392 0.1540 76ALA HB112200 6.119 6.719 6.866 1.9323 -2.0172 0.8217 76ALA HB212201 6.162 6.716 6.691 -0.4731 0.5983 -1.2327 76ALA HB312202 6.074 6.573 6.781 -1.4650 0.9206 3.3144 76ALA C12203 5.898 6.689 6.592 0.3086 -0.3813 -0.3065 76ALA O12204 5.918 6.744 6.481 0.7426 -0.1021 0.5174 77TRP N12205 5.821 6.575 6.594 0.5504 0.7076 0.2918 77TRP HN12206 5.810 6.517 6.674 0.0320 -1.0087 -0.9695 77TRP CA12207 5.745 6.518 6.486 -0.3638 -0.0255 -0.1802 77TRP HA12208 5.807 6.502 6.399 -1.3285 -0.5770 -0.7910 77TRP CB12209 5.699 6.373 6.533 0.5332 -0.5937 -0.2611 77TRP HB112210 5.595 6.357 6.498 -0.4543 3.1521 0.5290 77TRP HB212211 5.701 6.386 6.643 0.9540 -0.4372 -0.2842 77TRP CG12212 5.790 6.273 6.487 -0.6712 0.6361 -0.0762 77TRP CD112213 5.858 6.194 6.577 -0.5732 0.0609 -0.3207 77TRP HD112214 5.840 6.192 6.683 0.1259 1.4616 -0.1587 77TRP NE112215 5.936 6.104 6.511 0.6817 0.5370 -0.3867 77TRP HE112216 6.013 6.063 6.554 1.8167 -0.1177 -2.8353 77TRP CE212217 5.921 6.121 6.376 -0.5777 0.8638 -0.4725 77TRP CD212218 5.831 6.227 6.352 0.4510 -0.8673 -0.3360 77TRP CE312219 5.799 6.273 6.225 0.3969 0.1082 -0.1059 77TRP HE312220 5.738 6.360 6.209 -1.2514 -0.5023 2.3717 77TRP CZ312221 5.853 6.198 6.120 -0.3079 0.0399 0.9724 77TRP HZ312222 5.821 6.209 6.017 -0.7449 2.2213 1.2792 77TRP CZ212223 5.980 6.055 6.270 0.3615 -0.2162 0.2492 77TRP HZ212224 6.057 5.979 6.279 0.2811 -0.5468 -1.5358 77TRP CH212225 5.941 6.090 6.138 -0.0068 -0.6795 -0.1238 77TRP HH212226 5.987 6.031 6.060 0.5836 1.4009 -1.4007 77TRP C12227 5.631 6.607 6.437 0.2436 1.1550 0.3085 77TRP O12228 5.601 6.616 6.320 0.4601 -0.1431 0.2551 78ALA N12229 5.561 6.671 6.529 0.5778 -0.3536 -0.2673 78ALA HN12230 5.579 6.654 6.626 0.9323 2.1748 0.1569 78ALA CA12231 5.452 6.767 6.502 0.5347 -0.4066 -0.2544 78ALA HA12232 5.366 6.717 6.459 0.8604 -0.1839 -1.1782 78ALA CB12233 5.398 6.821 6.634 -0.4361 0.4720 -0.1075 78ALA HB112234 5.313 6.888 6.610 -0.7821 -0.1855 -0.7528 78ALA HB212235 5.478 6.884 6.679 -0.7803 1.4061 -0.7558 78ALA HB312236 5.367 6.737 6.699 -0.9063 -0.7699 -1.8736 78ALA C12237 5.501 6.880 6.418 -0.0324 0.2007 1.0680 78ALA O12238 5.431 6.925 6.328 -0.0485 0.6740 -0.6519 79PHE N12239 5.620 6.940 6.454 0.2766 -0.2634 -0.3018 79PHE HN12240 5.660 6.899 6.536 -0.2226 1.3408 0.7981 79PHE CA12241 5.685 7.048 6.383 -0.5536 -0.4662 0.0233 79PHE HA12242 5.603 7.114 6.357 -0.2725 0.1150 0.5848 79PHE CB12243 5.795 7.121 6.454 0.3912 -0.0977 0.4373 79PHE HB112244 5.860 7.180 6.385 -1.0569 2.5759 1.2180 79PHE HB212245 5.859 7.043 6.501 0.6369 -0.8058 -1.0117 79PHE CG12246 5.739 7.222 6.553 -0.0961 0.7744 0.0187 79PHE CD112247 5.717 7.352 6.501 0.5387 -0.0546 0.2334 79PHE HD112248 5.731 7.377 6.397 2.0912 -0.6284 0.2686 79PHE CE112249 5.693 7.456 6.591 -0.3005 -0.1626 0.1649 79PHE HE112250 5.693 7.561 6.564 -1.0279 -0.1509 0.1742 79PHE CZ12251 5.680 7.430 6.728 -0.1721 0.2464 0.2432 79PHE HZ12252 5.669 7.521 6.785 -2.4582 0.0993 0.1554 79PHE CD212253 5.720 7.195 6.692 0.1123 1.0042 0.4891 79PHE HD212254 5.737 7.099 6.739 0.6920 0.0588 -1.5140 79PHE CE212255 5.699 7.301 6.779 0.1148 -0.1033 0.3403 79PHE HE212256 5.693 7.278 6.884 -1.2996 -0.8123 0.1298 79PHE C12257 5.719 7.005 6.246 -0.5931 0.4721 -0.6347 79PHE O12258 5.691 7.072 6.145 1.0899 -0.3033 0.5144 80GLY N12259 5.776 6.886 6.237 -0.1834 0.0436 -0.0977 80GLY HN12260 5.795 6.835 6.320 -1.7361 0.1947 0.3832 80GLY CA12261 5.828 6.832 6.108 0.2352 -0.1456 -0.1387 80GLY HA112262 5.896 6.751 6.127 0.5013 -0.2634 -1.4857 80GLY HA212263 5.874 6.916 6.057 -1.8953 1.3733 0.3121 80GLY C12264 5.721 6.770 6.016 0.6848 -0.2365 0.1667 80GLY O12265 5.726 6.786 5.894 -0.0866 -0.4292 0.5639 81GLY N12266 5.613 6.709 6.078 0.3914 0.4610 0.5102 81GLY HN12267 5.614 6.706 6.178 -2.3806 0.9845 0.6291 81GLY CA12268 5.516 6.632 5.995 0.3530 0.0483 -0.2988 81GLY HA112269 5.476 6.556 6.061 -0.9030 -0.0927 -1.1894 81GLY HA212270 5.556 6.579 5.910 0.4509 -0.5766 0.1267 81GLY C12271 5.413 6.726 5.942 -0.3447 0.2845 1.1175 81GLY O12272 5.366 6.704 5.831 0.2952 -0.2940 0.6459 82MET N12273 5.383 6.833 6.015 -0.2502 -0.0140 0.8092 82MET HN12274 5.414 6.847 6.108 0.3880 -1.8024 0.9118 82MET CA12275 5.299 6.938 5.948 -0.1745 -0.6228 -0.6020 82MET HA12276 5.219 6.889 5.895 -0.8564 0.0758 -0.2327 82MET CB12277 5.230 7.047 6.031 0.5277 0.9412 -0.5951 82MET HB112278 5.185 7.125 5.965 -0.2378 0.0900 -1.1203 82MET HB212279 5.312 7.081 6.097 0.2569 -0.4248 0.4845 82MET CG12280 5.128 6.981 6.124 -0.5601 -0.5259 -0.8625 82MET HG112281 5.125 7.068 6.193 0.4107 -1.2786 0.1536 82MET HG212282 5.179 6.910 6.192 -0.6767 0.1295 -0.0782 82MET SD12283 4.977 6.929 6.055 0.2434 0.1408 -0.0225 82MET CE12284 4.921 7.074 5.968 -0.6287 -0.0639 0.2735 82MET HE112285 4.810 7.072 5.968 -0.6240 -1.3420 0.5105 82MET HE212286 4.940 7.062 5.859 -3.6885 -0.6004 -0.2971 82MET HE312287 4.968 7.162 6.017 -1.5218 0.2998 0.5087 82MET C12288 5.362 7.002 5.833 0.0035 -0.0865 0.7222 82MET O12289 5.291 7.035 5.739 0.1046 0.1612 0.3443 83ILE N12290 5.492 7.029 5.832 -0.1792 -0.5190 -0.8475 83ILE HN12291 5.551 7.009 5.910 1.1220 1.5784 -1.2310 83ILE CA12292 5.562 7.083 5.718 -0.1634 -0.2255 0.1293 83ILE HA12293 5.521 7.179 5.692 -0.3636 -0.8575 -2.0472 83ILE CB12294 5.706 7.112 5.757 -0.9901 -0.3757 -0.0593 83ILE HB12295 5.736 7.017 5.807 -0.3871 0.7961 1.8873 83ILE CG212296 5.798 7.139 5.636 -0.0715 0.8862 -0.6328 83ILE HG2112297 5.905 7.145 5.663 -0.1524 -1.6564 0.5104 83ILE HG2212298 5.762 7.215 5.563 -0.8279 0.9005 -0.2504 83ILE HG2312299 5.810 7.045 5.578 1.4236 0.1565 0.7768 83ILE CG112300 5.721 7.231 5.856 -0.7182 0.2873 1.0911 83ILE HG1112301 5.816 7.232 5.914 1.2613 1.4860 -1.9183 83ILE HG1212302 5.639 7.225 5.931 -1.1142 -1.0092 0.5791 83ILE CD12303 5.711 7.374 5.799 0.3531 0.1811 -0.2559 83ILE HD112304 5.605 7.387 5.769 0.1665 -1.9545 -0.6629 83ILE HD212305 5.773 7.392 5.708 0.9690 -2.5257 -0.4510 83ILE HD312306 5.736 7.442 5.883 -0.2974 -0.3897 0.4135 83ILE C12307 5.552 6.984 5.602 0.1965 -0.8407 0.3960 83ILE O12308 5.530 7.024 5.484 0.1682 0.1308 -0.0258 84PHE N12309 5.574 6.852 5.623 -0.6272 -0.3634 0.3162 84PHE HN12310 5.617 6.815 5.705 1.2917 0.5203 -0.2413 84PHE CA12311 5.565 6.750 5.516 0.8273 -0.4915 -0.1724 84PHE HA12312 5.640 6.774 5.442 0.6819 -2.6343 -1.0817 84PHE CB12313 5.601 6.607 5.578 0.2960 0.3729 0.2162 84PHE HB112314 5.553 6.589 5.677 1.4733 0.6094 0.8526 84PHE HB212315 5.711 6.610 5.590 0.2851 -0.8304 0.8089 84PHE CG12316 5.575 6.493 5.484 0.5931 0.2962 -0.1598 84PHE CD112317 5.626 6.484 5.353 -0.3185 -0.0527 -0.0219 84PHE HD112318 5.695 6.556 5.311 -0.0726 1.0852 2.1701 84PHE CE112319 5.590 6.374 5.272 0.4900 -0.0491 -0.3204 84PHE HE112320 5.629 6.363 5.172 -3.1159 -2.0010 -1.6909 84PHE CZ12321 5.528 6.264 5.331 -0.2189 -0.4546 -0.0627 84PHE HZ12322 5.514 6.175 5.271 1.8440 -1.4020 0.7501 84PHE CD212323 5.499 6.387 5.534 0.0762 -0.0555 0.2165 84PHE HD212324 5.453 6.408 5.630 -3.1505 -0.8931 -1.0402 84PHE CE212325 5.471 6.272 5.460 0.9560 0.3602 -0.0142 84PHE HE212326 5.414 6.187 5.493 -1.6022 1.8705 -0.3138 84PHE C12327 5.430 6.742 5.448 0.8392 -0.0212 -0.0215 84PHE O12328 5.411 6.736 5.328 -0.0362 -0.5145 -0.2676 85ILE N12329 5.319 6.743 5.528 0.3488 -0.0061 -0.4020 85ILE HN12330 5.325 6.770 5.624 -0.6176 1.1859 -0.6570 85ILE CA12331 5.184 6.733 5.461 -0.7829 0.0310 -0.9274 85ILE HA12332 5.193 6.664 5.378 0.9187 -1.6623 0.5820 85ILE CB12333 5.063 6.686 5.542 0.5381 0.2413 0.4126 85ILE HB12334 4.970 6.681 5.482 0.8928 0.9258 -0.2141 85ILE CG212335 5.084 6.546 5.583 0.1257 0.8994 0.0241 85ILE HG2112336 5.000 6.499 5.639 0.3695 0.7825 0.2967 85ILE HG2212337 5.173 6.530 5.648 1.2154 -0.7910 -1.7240 85ILE HG2312338 5.096 6.489 5.488 0.0943 1.4176 -0.2971 85ILE CG112339 5.037 6.765 5.669 -0.2838 -0.1170 -0.6053 85ILE HG1112340 5.023 6.869 5.633 -0.3939 0.1180 0.1059 85ILE HG1212341 5.123 6.749 5.738 -0.8303 1.6154 0.5224 85ILE CD12342 4.904 6.723 5.731 -0.3193 -0.8442 0.1728 85ILE HD112343 4.917 6.627 5.784 0.5831 -1.1004 -0.4688 85ILE HD212344 4.832 6.710 5.647 -0.2183 -1.4970 0.1844 85ILE HD312345 4.858 6.800 5.797 -2.2293 -1.5201 -0.3107 85ILE C12346 5.157 6.865 5.383 -0.1319 0.2283 -0.0937 85ILE O12347 5.101 6.868 5.274 -0.2058 0.1057 0.0536 86LEU N12348 5.194 6.980 5.452 -0.2365 -0.3142 0.7437 86LEU HN12349 5.250 6.973 5.534 -0.2669 -1.6630 0.6771 86LEU CA12350 5.149 7.103 5.385 0.2555 1.1869 0.6811 86LEU HA12351 5.054 7.094 5.335 0.4900 3.1710 -0.2448 86LEU CB12352 5.148 7.222 5.480 -0.7210 0.0252 -0.2088 86LEU HB112353 5.135 7.318 5.425 -0.5430 -0.6037 -1.3743 86LEU HB212354 5.249 7.219 5.527 0.5596 -2.2197 -2.8001 86LEU CG12355 5.040 7.213 5.585 0.7090 0.7787 -0.7403 86LEU HG12356 5.032 7.108 5.618 -2.2363 0.9886 -0.5102 86LEU CD112357 5.063 7.310 5.707 0.0393 0.0529 0.1050 86LEU HD1112358 4.998 7.294 5.796 1.4219 0.5776 1.2648 86LEU HD1212359 5.049 7.414 5.672 -0.2037 -0.6719 -2.0992 86LEU HD1312360 5.164 7.300 5.754 0.5477 0.2200 -0.9255 86LEU CD212361 4.900 7.239 5.517 -0.2823 0.0837 -0.1043 86LEU HD2112362 4.888 7.169 5.432 -0.3790 0.6545 -0.5651 86LEU HD2212363 4.909 7.340 5.471 0.9630 0.4372 0.8501 86LEU HD2312364 4.819 7.232 5.593 0.1044 0.4461 0.3554 86LEU C12365 5.231 7.142 5.256 -0.2651 0.4515 -0.7274 86LEU O12366 5.177 7.200 5.162 -0.8736 -0.4941 0.0656 87VAL N12367 5.356 7.099 5.243 -0.1494 0.2678 -0.7347 87VAL HN12368 5.411 7.063 5.317 -2.0926 -1.9025 -0.2379 87VAL CA12369 5.437 7.118 5.126 -0.4899 0.4299 0.1871 87VAL HA12370 5.413 7.214 5.081 -0.8440 0.0184 -0.5185 87VAL CB12371 5.583 7.118 5.162 0.5217 0.1002 0.0432 87VAL HB12372 5.607 7.022 5.213 -1.1685 -0.6608 -0.4922 87VAL CG112373 5.675 7.122 5.033 -0.2966 0.0811 0.5609 87VAL HG1112374 5.694 7.222 4.990 -0.2278 -0.8442 -1.7294 87VAL HG1212375 5.632 7.065 4.947 1.1262 2.4547 -1.8607 87VAL HG1312376 5.777 7.080 5.051 -0.1456 0.3063 0.2434 87VAL CG212377 5.620 7.243 5.250 0.1144 0.5192 0.0064 87VAL HG2112378 5.552 7.262 5.335 -0.0372 1.5000 -0.3216 87VAL HG2212379 5.612 7.334 5.187 2.0731 -0.4074 -1.7326 87VAL HG2312380 5.726 7.242 5.286 -0.0902 0.4588 0.6117 87VAL C12381 5.396 7.016 5.020 0.5319 0.0778 -0.4233 87VAL O12382 5.396 7.036 4.902 0.7313 -0.2540 -0.2516 88TYR N12383 5.340 6.902 5.062 0.1621 -0.2374 0.2650 88TYR HN12384 5.338 6.886 5.161 0.7517 0.7350 0.4432 88TYR CA12385 5.268 6.809 4.972 -0.0589 -0.0755 -1.0046 88TYR HA12386 5.338 6.786 4.892 1.9723 0.7781 0.4468 88TYR CB12387 5.242 6.674 5.040 -0.5527 0.2139 0.7049 88TYR HB112388 5.166 6.687 5.120 -0.0227 -1.0197 1.4290 88TYR HB212389 5.336 6.629 5.079 0.9885 2.2844 -0.3935 88TYR CG12390 5.175 6.582 4.939 0.9971 0.6275 -0.1290 88TYR CD112391 5.253 6.517 4.845 -0.1005 0.1484 0.0230 88TYR HD112392 5.358 6.543 4.844 -0.0830 0.1350 0.9139 88TYR CE112393 5.187 6.432 4.750 -0.3564 0.1112 0.1058 88TYR HE112394 5.249 6.375 4.682 0.5749 -2.0987 2.6162 88TYR CZ12395 5.051 6.416 4.749 1.0586 -0.3894 -0.0358 88TYR OH12396 4.987 6.324 4.663 -0.7010 -0.5586 0.7122 88TYR HH12397 5.057 6.279 4.615 -0.1738 1.1894 -0.2499 88TYR CD212398 5.035 6.560 4.950 0.1756 -0.1363 -0.4097 88TYR HD212399 4.976 6.617 5.020 -3.5461 -1.6730 -2.0796 88TYR CE212400 4.977 6.483 4.849 0.8474 -0.2357 -0.0166 88TYR HE212401 4.871 6.461 4.852 0.6393 0.1706 -2.4355 88TYR C12402 5.147 6.878 4.907 0.4405 0.2881 -0.1697 88TYR O12403 5.140 6.870 4.786 0.1287 0.7715 0.0228 89CYS N12404 5.062 6.942 4.989 -0.2642 -0.3972 0.1220 89CYS HN12405 5.073 6.937 5.088 -1.6704 2.3478 0.4999 89CYS CA12406 4.958 7.029 4.938 0.2961 -0.2313 -0.4715 89CYS HA12407 4.898 6.965 4.875 1.1904 -2.0263 0.4135 89CYS CB12408 4.875 7.067 5.070 -0.2473 0.0668 0.3802 89CYS HB112409 4.799 7.142 5.041 -1.1053 -0.3723 1.4286 89CYS HB212410 4.931 7.126 5.146 -0.1031 3.9715 -2.4798 89CYS SG12411 4.776 6.940 5.155 -0.1043 0.1313 -0.2177 89CYS HG112412 4.879 6.861 5.181 -0.5610 0.0565 1.5007 89CYS C12413 4.997 7.149 4.852 -0.4290 -0.6050 -0.4666 89CYS O12414 4.926 7.185 4.752 -0.1886 0.0172 0.5772 90THR N12415 5.104 7.232 4.883 -0.6062 0.3789 0.9731 90THR HN12416 5.163 7.204 4.958 0.2483 -1.1591 -0.2095 90THR CA12417 5.105 7.366 4.830 -0.1290 -0.1990 -0.1665 90THR HA12418 5.019 7.388 4.769 0.0288 -0.9959 -0.6954 90THR CB12419 5.101 7.475 4.937 -0.3198 -0.4030 -0.8778 90THR HB12420 5.131 7.578 4.906 -2.7800 1.0140 1.0566 90THR OG112421 5.190 7.442 5.041 0.3038 -0.0392 -0.0549 90THR HG112422 5.177 7.353 5.074 1.7867 -0.1777 0.2014 90THR CG212423 4.955 7.488 4.986 -0.0082 0.1460 -0.4865 90THR HG2112424 4.915 7.393 5.027 -0.1783 1.3357 2.3584 90THR HG2212425 4.900 7.517 4.894 0.4206 -1.9381 -1.4515 90THR HG2312426 4.942 7.562 5.068 2.4970 0.9542 -0.7420 90THR C12427 5.220 7.394 4.733 0.0321 0.5489 -0.1766 90THR O12428 5.234 7.509 4.688 -0.2314 -0.2883 -0.5903 91ALA N12429 5.295 7.286 4.696 0.0174 -0.3637 0.0886 91ALA HN12430 5.278 7.196 4.736 2.6567 -0.5061 1.0931 91ALA CA12431 5.420 7.295 4.626 -0.7504 -0.7803 0.1535 91ALA HA12432 5.473 7.384 4.656 -1.6097 -0.0650 -0.4165 91ALA CB12433 5.509 7.171 4.640 0.0914 0.3991 -0.1286 91ALA HB112434 5.533 7.146 4.746 -0.5989 1.0924 0.2081 91ALA HB212435 5.614 7.190 4.611 0.7874 1.3501 2.7274 91ALA HB312436 5.476 7.079 4.587 2.7152 -1.4289 1.1903 91ALA C12437 5.402 7.314 4.480 -0.2766 -0.3071 0.4594 91ALA O12438 5.494 7.371 4.414 0.1725 -0.4210 -0.0362 92GLY N12439 5.283 7.278 4.424 -0.7518 0.2822 -1.0733 92GLY HN12440 5.223 7.210 4.466 -0.9090 0.2053 -1.4161 92GLY CA12441 5.239 7.325 4.288 -0.4430 0.3927 -0.5750 92GLY HA112442 5.172 7.253 4.243 -0.3485 0.9546 -1.6681 92GLY HA212443 5.318 7.343 4.216 -0.0137 -0.8289 -0.4303 92GLY C12444 5.161 7.453 4.292 0.2296 -0.6650 -0.4958 92GLY O12445 5.154 7.515 4.188 0.1597 -0.7083 -0.1208 93ILE N12446 5.101 7.494 4.405 0.3903 0.5426 0.0035 93ILE HN12447 5.103 7.434 4.484 -2.7285 -0.4266 -0.5033 93ILE CA12448 5.010 7.607 4.397 -0.2551 0.1379 0.6475 93ILE HA12449 4.968 7.634 4.301 -0.4292 0.8740 0.9202 93ILE CB12450 4.894 7.585 4.486 -0.2360 -0.0311 -0.1219 93ILE HB12451 4.920 7.579 4.594 -0.1474 0.2477 -0.1278 93ILE CG212452 4.798 7.705 4.464 0.5811 -0.0193 -0.3514 93ILE HG2112453 4.773 7.710 4.355 -0.7833 -0.4541 -0.0785 93ILE HG2212454 4.841 7.804 4.489 -0.1748 0.3394 -0.4235 93ILE HG2312455 4.706 7.704 4.527 -0.4455 -0.7219 -1.7930 93ILE CG112456 4.825 7.448 4.474 -0.7671 0.4395 0.1962 93ILE HG1112457 4.729 7.456 4.530 -2.0935 -0.3083 -1.8502 93ILE HG1212458 4.889 7.374 4.526 0.6618 0.5817 -1.2939 93ILE CD12459 4.790 7.399 4.325 0.2841 0.5728 0.5906 93ILE HD112460 4.885 7.373 4.274 0.2412 -1.0768 1.3064 93ILE HD212461 4.722 7.467 4.269 0.1892 -1.8482 -2.4954 93ILE HD312462 4.746 7.297 4.326 0.4046 0.3903 -2.4124 93ILE C12463 5.086 7.737 4.435 -0.6368 0.0992 -0.0993 93ILE O12464 5.114 7.817 4.347 0.1844 -0.7336 0.5165 94SER N12465 5.124 7.767 4.560 0.8085 -0.9298 -0.6432 94SER HN12466 5.110 7.705 4.637 1.7101 0.2687 0.5162 94SER CA12467 5.197 7.881 4.605 -0.0236 -0.2113 0.4284 94SER HA12468 5.183 7.964 4.537 0.2251 0.2766 0.9694 94SER CB12469 5.175 7.933 4.749 -0.8415 -0.3506 0.2572 94SER HB112470 5.072 7.973 4.753 -1.3538 -1.2344 -2.3202 94SER HB212471 5.254 8.010 4.767 0.5318 -1.3703 -1.1437 94SER OG12472 5.196 7.826 4.840 -0.1743 0.2860 0.9810 94SER HG112473 5.246 7.861 4.914 0.3936 -0.0373 0.7609 94SER C12474 5.348 7.864 4.593 0.2902 0.2665 0.0967 94SER O12475 5.424 7.956 4.582 0.8574 0.2287 -0.0417 95GLY N12476 5.384 7.735 4.604 -0.2163 0.4505 0.3880 95GLY HN12477 5.316 7.663 4.588 -0.8203 1.1171 -0.1175 95GLY CA12478 5.525 7.699 4.612 -0.7850 0.2669 0.1429 95GLY HA112479 5.587 7.782 4.583 -0.6784 -0.1000 -0.7146 95GLY HA212480 5.531 7.619 4.539 0.4655 0.0098 0.5064 95GLY C12481 5.564 7.654 4.752 -0.0232 -0.2317 -0.4077 95GLY O12482 5.676 7.601 4.771 -0.2454 0.0405 -0.3656 96GLY N12483 5.473 7.667 4.852 -0.2984 0.0313 -0.2437 96GLY HN12484 5.390 7.719 4.833 0.9738 2.2784 0.0301 96GLY CA12485 5.483 7.624 4.989 0.2898 -0.6540 0.0399 96GLY HA112486 5.492 7.517 4.996 2.4874 -0.5215 -0.1042 96GLY HA212487 5.397 7.659 5.044 0.6971 0.4273 0.0145 96GLY C12488 5.597 7.674 5.065 -0.2367 0.5841 0.3230 96GLY O12489 5.677 7.590 5.110 0.0371 0.4659 -0.3696 97HSD N12490 5.614 7.802 5.074 -0.0115 -0.0528 0.1962 97HSD HN12491 5.539 7.865 5.054 -0.3314 -0.0688 1.2733 97HSD CA12492 5.716 7.862 5.148 -0.4126 -0.5775 -0.7550 97HSD HA12493 5.808 7.809 5.128 -1.8538 -3.5579 -0.1339 97HSD CB12494 5.741 8.007 5.102 -0.3435 -0.3626 0.2107 97HSD HB112495 5.813 8.062 5.165 0.9349 -0.5002 -1.0710 97HSD HB212496 5.641 8.055 5.093 -1.1352 -1.9505 0.2462 97HSD ND112497 5.802 7.919 4.867 -1.0329 0.3729 0.1119 97HSD HD112498 5.759 7.829 4.870 1.6587 -0.9968 1.7200 97HSD CG12499 5.800 8.020 4.961 -0.3147 -0.8744 0.5038 97HSD CE112500 5.878 7.966 4.763 -0.4756 0.1713 0.6503 97HSD HE112501 5.912 7.903 4.681 1.9552 -0.2378 1.8788 97HSD NE212502 5.912 8.091 4.778 0.4501 -0.2680 -0.3255 97HSD CD212503 5.867 8.126 4.906 -0.7263 -0.2424 0.6106 97HSD HD212504 5.906 8.214 4.955 1.5155 -0.7061 -0.2363 97HSD C12505 5.703 7.861 5.299 -0.0669 -0.4205 -0.2710 97HSD O12506 5.796 7.823 5.369 -0.0209 -0.5822 0.4019 98ILE N12507 5.591 7.913 5.358 0.1276 -0.5042 -0.5236 98ILE HN12508 5.523 7.953 5.297 -0.1750 1.0725 0.7532 98ILE CA12509 5.544 7.886 5.498 -0.3484 0.1196 0.5418 98ILE HA12510 5.445 7.927 5.501 1.0117 3.7446 1.6332 98ILE CB12511 5.542 7.736 5.523 0.1628 1.0552 0.0269 98ILE HB12512 5.647 7.703 5.536 -0.2697 -0.9231 -1.2387 98ILE CG212513 5.464 7.702 5.654 -0.3399 0.3522 0.7228 98ILE HG2112514 5.516 7.735 5.746 1.0977 -1.2893 0.5526 98ILE HG2212515 5.465 7.591 5.660 1.8869 0.3028 0.5376 98ILE HG2312516 5.363 7.748 5.658 -0.0455 0.9764 1.1004 98ILE CG112517 5.482 7.652 5.399 -0.1904 -0.4423 0.4115 98ILE HG1112518 5.452 7.548 5.426 1.6945 -2.7533 -5.0338 98ILE HG1212519 5.554 7.633 5.317 -1.2164 -3.3415 0.0780 98ILE CD12520 5.353 7.721 5.352 0.2778 1.1146 0.2402 98ILE HD112521 5.375 7.813 5.293 1.2073 2.5429 2.6904 98ILE HD212522 5.284 7.745 5.435 -0.1317 -0.3532 0.3568 98ILE HD312523 5.289 7.650 5.295 0.4079 0.3396 1.0443 98ILE C12524 5.624 7.957 5.605 0.0969 -1.0683 -0.3387 98ILE O12525 5.617 7.941 5.731 0.1071 -0.4137 0.1726 99ASN N12526 5.719 8.042 5.556 0.2117 0.1988 0.0580 99ASN HN12527 5.724 8.060 5.458 0.3388 1.0193 0.2066 99ASN CA12528 5.830 8.082 5.635 -0.8354 -0.4248 -0.2128 99ASN HA12529 5.801 8.114 5.734 2.0681 3.2281 -0.3364 99ASN CB12530 5.923 7.955 5.656 -0.0738 -0.2140 -0.8878 99ASN HB112531 5.959 7.923 5.556 -0.9808 -0.0434 -1.2761 99ASN HB212532 5.868 7.868 5.696 -1.1805 -0.5174 -2.9425 99ASN CG12533 6.047 7.979 5.749 0.0550 -0.1312 0.4733 99ASN OD112534 6.091 8.088 5.783 -0.1248 0.2554 0.5901 99ASN ND212535 6.106 7.863 5.793 0.5989 0.0378 -0.0762 99ASN HD2112536 6.166 7.870 5.873 0.8460 -0.7056 -0.1866 99ASN HD2212537 6.072 7.775 5.760 -1.3029 0.3725 0.8792 99ASN C12538 5.908 8.200 5.568 -0.1806 -0.2198 0.1719 99ASN O12539 5.941 8.186 5.453 -0.5989 0.1239 0.1768 100PRO N12540 5.932 8.313 5.633 0.4301 -0.6699 0.5498 100PRO CD12541 5.832 8.360 5.730 -0.2979 0.4985 -0.5125 100PRO HD112542 5.863 8.326 5.831 -0.1150 2.0614 -0.0049 100PRO HD212543 5.731 8.316 5.718 -0.2587 -0.0285 0.9242 100PRO CA12544 6.002 8.428 5.570 -0.4296 0.6868 -0.3201 100PRO HA12545 5.952 8.436 5.475 1.8877 -1.6908 -1.8756 100PRO CB12546 5.965 8.543 5.669 -0.0830 0.6367 0.2527 100PRO HB112547 5.963 8.649 5.635 -2.2369 0.9023 1.0244 100PRO HB212548 6.033 8.533 5.756 1.6536 -0.3492 -1.1503 100PRO CG12549 5.828 8.513 5.732 -0.3494 -0.8236 -0.1843 100PRO HG112550 5.831 8.549 5.837 2.2676 -3.9481 0.9979 100PRO HG212551 5.742 8.549 5.672 0.0023 0.8293 0.2724 100PRO C12552 6.143 8.394 5.537 0.1585 -0.2496 -0.5931 100PRO O12553 6.214 8.455 5.455 0.3159 -0.2409 0.3209 101ALA N12554 6.200 8.299 5.610 -0.7634 0.2305 -0.1139 101ALA HN12555 6.154 8.256 5.688 -1.4244 3.1347 1.2719 101ALA CA12556 6.342 8.265 5.601 0.4810 0.0735 0.7489 101ALA HA12557 6.390 8.361 5.584 0.2190 -0.0779 -1.1682 101ALA CB12558 6.390 8.184 5.720 0.2875 -0.3734 -0.2484 101ALA HB112559 6.501 8.182 5.730 0.2064 0.8063 1.3752 101ALA HB212560 6.350 8.081 5.716 -0.8316 -0.0000 0.5985 101ALA HB312561 6.359 8.249 5.806 3.1248 1.4310 -0.4320 101ALA C12562 6.371 8.187 5.469 0.4121 0.4878 -0.1049 101ALA O12563 6.466 8.219 5.399 0.2011 0.5522 0.2162 102VAL N12564 6.271 8.102 5.428 -0.9045 0.2303 0.2516 102VAL HN12565 6.203 8.077 5.497 1.3373 0.1984 2.6371 102VAL CA12566 6.268 8.033 5.301 0.9366 0.5701 -0.1558 102VAL HA12567 6.363 7.986 5.278 -0.3753 -0.9378 -3.0557 102VAL CB12568 6.153 7.926 5.310 -0.7294 -0.3560 -0.2550 102VAL HB12569 6.063 7.979 5.347 0.3133 -0.0276 1.9420 102VAL CG112570 6.113 7.882 5.169 0.2786 0.1788 0.2067 102VAL HG1112571 6.204 7.859 5.109 0.9126 -0.8872 1.5179 102VAL HG1212572 6.046 7.957 5.121 0.0895 -0.0797 0.0576 102VAL HG1312573 6.043 7.795 5.174 0.1248 0.3542 1.5475 102VAL CG212574 6.194 7.806 5.392 -0.8569 0.5974 -0.6986 102VAL HG2112575 6.232 7.821 5.495 1.5624 0.6399 -1.5140 102VAL HG2212576 6.284 7.755 5.351 -0.2522 0.6567 0.5066 102VAL HG2312577 6.109 7.736 5.401 -0.0474 -0.1477 1.7060 102VAL C12578 6.250 8.129 5.180 -0.3894 0.4356 0.0512 102VAL O12579 6.327 8.123 5.079 -0.0118 0.5433 -0.3800 103THR N12580 6.155 8.225 5.203 0.1398 -0.2999 0.0377 103THR HN12581 6.107 8.229 5.291 -1.7855 1.0645 -0.9941 103THR CA12582 6.113 8.324 5.111 1.0328 0.6063 0.1848 103THR HA12583 6.083 8.266 5.025 -3.6485 2.6531 0.1831 103THR CB12584 5.992 8.405 5.166 -0.2677 -0.1612 -0.5849 103THR HB12585 6.015 8.459 5.260 -3.2229 -0.3852 0.3617 103THR OG112586 5.891 8.316 5.208 -0.7502 0.3719 0.7726 103THR HG112587 5.917 8.290 5.296 -1.7429 0.5575 1.1413 103THR CG212588 5.930 8.505 5.071 0.1413 0.8332 -0.6496 103THR HG2112589 5.842 8.551 5.122 -2.4770 -2.8485 -1.4455 103THR HG2212590 5.900 8.446 4.982 0.9119 2.2142 -1.8679 103THR HG2312591 5.999 8.584 5.035 -1.4058 2.9820 0.8463 103THR C12592 6.222 8.421 5.080 -0.2817 -0.1228 -0.6214 103THR O12593 6.246 8.446 4.966 0.4390 -0.6489 -0.5586 104PHE N12594 6.292 8.468 5.188 -0.1905 0.6028 0.6060 104PHE HN12595 6.265 8.450 5.282 -2.4538 -0.0126 -0.0926 104PHE CA12596 6.412 8.546 5.162 0.2076 0.0371 0.2376 104PHE HA12597 6.385 8.624 5.092 -0.2979 -0.1959 0.1623 104PHE CB12598 6.448 8.606 5.301 -0.3661 0.4827 0.1194 104PHE HB112599 6.470 8.532 5.381 1.8179 1.8515 0.8559 104PHE HB212600 6.364 8.671 5.334 1.4683 2.6016 0.8390 104PHE CG12601 6.565 8.699 5.287 0.5802 -0.5043 0.3020 104PHE CD112602 6.566 8.799 5.190 -0.5335 0.6500 -0.4329 104PHE HD112603 6.492 8.814 5.114 -0.8507 0.5059 -0.1545 104PHE CE112604 6.683 8.874 5.181 -0.1003 -0.6493 0.1156 104PHE HE112605 6.695 8.947 5.103 0.8398 0.5863 1.3609 104PHE CZ12606 6.792 8.865 5.266 -0.1207 0.5573 -0.1669 104PHE HZ12607 6.889 8.912 5.259 -0.2823 1.0326 0.6034 104PHE CD212608 6.669 8.686 5.376 0.1358 0.1528 -0.2398 104PHE HD212609 6.669 8.598 5.439 1.0831 -0.0970 -0.5599 104PHE CE212610 6.782 8.769 5.365 0.6357 0.2991 -1.2392 104PHE HE212611 6.864 8.743 5.430 -2.3320 -1.1525 2.2557 104PHE C12612 6.527 8.475 5.083 0.1868 0.3600 0.2823 104PHE O12613 6.588 8.537 4.991 -0.1852 0.3332 0.0721 105GLY N12614 6.563 8.347 5.118 -0.5562 0.4501 -0.5449 105GLY HN12615 6.531 8.302 5.201 -0.0764 -1.4395 -1.3183 105GLY CA12616 6.654 8.260 5.040 -0.1160 -0.8739 0.4982 105GLY HA112617 6.648 8.160 5.079 1.5882 -1.7680 -1.3416 105GLY HA212618 6.752 8.304 5.051 -1.0703 1.0854 1.6999 105GLY C12619 6.619 8.246 4.890 -0.0188 -0.1553 0.4305 105GLY O12620 6.697 8.279 4.805 0.1029 -0.2079 0.0112 106LEU N12621 6.497 8.195 4.865 0.1601 -0.7677 -0.0448 106LEU HN12622 6.442 8.161 4.942 1.1101 -1.5367 0.3223 106LEU CA12623 6.453 8.173 4.729 0.0430 0.6860 0.1020 106LEU HA12624 6.532 8.131 4.669 -1.3652 -1.4201 -0.3584 106LEU CB12625 6.324 8.091 4.740 -0.2702 0.0528 0.0273 106LEU HB112626 6.273 8.096 4.642 -1.9464 0.3297 0.8834 106LEU HB212627 6.257 8.147 4.809 -1.4805 1.4648 -2.1656 106LEU CG12628 6.336 7.941 4.788 0.4801 0.1738 -0.5156 106LEU HG12629 6.403 7.927 4.875 0.4139 -2.0904 -0.7724 106LEU CD112630 6.194 7.903 4.840 0.0224 0.1430 0.3241 106LEU HD1112631 6.186 7.799 4.877 -0.9105 0.5121 1.2221 106LEU HD1212632 6.127 7.925 4.754 -0.1619 -2.8356 -0.4101 106LEU HD1312633 6.153 7.974 4.915 -0.9803 -1.8349 1.7256 106LEU CD212634 6.374 7.863 4.667 -0.7415 -0.9939 -0.0547 106LEU HD2112635 6.393 7.758 4.698 0.2735 -1.1460 -1.1307 106LEU HD2212636 6.471 7.895 4.623 0.1453 0.4584 2.6528 106LEU HD2312637 6.294 7.865 4.591 -1.0508 2.5124 0.1755 106LEU C12638 6.425 8.304 4.651 -0.1618 0.2212 0.3409 106LEU O12639 6.436 8.306 4.527 -0.3725 0.0088 0.3327 107LEU N12640 6.397 8.420 4.717 0.1017 0.3962 -0.1945 107LEU HN12641 6.393 8.417 4.817 0.3410 -2.8626 -0.1757 107LEU CA12642 6.403 8.548 4.648 -0.6170 -0.3130 -0.2887 107LEU HA12643 6.345 8.547 4.557 -0.2359 -0.3025 -0.5387 107LEU CB12644 6.343 8.653 4.738 0.2973 -0.6148 0.7065 107LEU HB112645 6.390 8.643 4.839 0.2147 -1.6246 0.6588 107LEU HB212646 6.233 8.637 4.735 0.0374 1.0082 0.6575 107LEU CG12647 6.365 8.797 4.698 0.0441 -0.4274 0.3465 107LEU HG12648 6.472 8.821 4.678 -0.3606 2.0587 0.7438 107LEU CD112649 6.275 8.847 4.580 -0.6272 0.3763 -0.1890 107LEU HD1112650 6.285 8.957 4.574 -0.0772 0.3745 0.5359 107LEU HD1212651 6.173 8.809 4.605 0.0547 -0.2865 1.7908 107LEU HD1312652 6.300 8.793 4.487 -0.7526 -2.0504 1.1036 107LEU CD212653 6.328 8.887 4.825 0.7525 0.0827 0.5275 107LEU HD2112654 6.224 8.870 4.860 0.4429 -1.4805 -1.0229 107LEU HD2212655 6.339 8.994 4.800 0.5542 0.2592 1.1732 107LEU HD2312656 6.393 8.853 4.909 1.0046 -1.0413 -0.1012 107LEU C12657 6.540 8.577 4.587 -0.4480 -0.1552 -0.3300 107LEU O12658 6.548 8.624 4.474 -0.2815 0.1235 0.5513 108LEU N12659 6.656 8.553 4.658 -0.2792 -0.4005 -0.0635 108LEU HN12660 6.649 8.529 4.755 -1.9310 4.7339 1.3915 108LEU CA12661 6.791 8.574 4.609 -0.3690 0.3337 -0.0429 108LEU HA12662 6.803 8.679 4.588 -1.7839 1.0071 2.1894 108LEU CB12663 6.900 8.542 4.714 -0.0421 -0.3929 -0.0748 108LEU HB112664 7.002 8.529 4.674 -0.4785 0.3059 -1.4406 108LEU HB212665 6.868 8.443 4.755 0.1717 -0.9936 -1.3212 108LEU CG12666 6.907 8.636 4.833 -0.6145 -0.1671 0.8198 108LEU HG12667 6.807 8.683 4.847 -0.5353 -0.2440 1.7141 108LEU CD112668 6.930 8.563 4.970 -0.7319 -0.0171 0.3671 108LEU HD1112669 6.938 8.638 5.051 -1.2328 -0.2672 0.6528 108LEU HD1212670 7.015 8.492 4.963 -0.0101 0.8466 0.1098 108LEU HD1312671 6.844 8.497 4.992 -0.9713 0.3815 0.6378 108LEU CD212672 7.004 8.756 4.815 -0.1647 -0.4157 0.1938 108LEU HD2112673 6.999 8.830 4.898 -0.8896 -0.4861 0.2234 108LEU HD2212674 6.968 8.814 4.727 0.7715 0.5573 0.4328 108LEU HD2312675 7.110 8.725 4.802 0.3569 0.9065 1.0989 108LEU C12676 6.824 8.489 4.485 -0.1535 -0.3454 -0.0604 108LEU O12677 6.906 8.527 4.400 0.1795 0.6812 -0.0254 109ALA N12678 6.768 8.374 4.482 0.6756 -0.3802 0.4782 109ALA HN12679 6.718 8.345 4.563 1.9214 1.4089 1.9690 109ALA CA12680 6.787 8.283 4.379 -0.2179 0.1098 -0.6391 109ALA HA12681 6.886 8.284 4.336 -0.1482 0.2128 -0.4778 109ALA CB12682 6.767 8.143 4.441 0.2313 -0.3162 -0.1102 109ALA HB112683 6.798 8.063 4.371 -1.5983 -1.3415 0.1849 109ALA HB212684 6.660 8.122 4.461 0.4102 0.2789 1.5801 109ALA HB312685 6.833 8.131 4.529 -0.1715 1.3316 0.4563 109ALA C12686 6.686 8.313 4.267 1.1117 0.7454 -0.0260 109ALA O12687 6.672 8.249 4.164 0.4811 -0.5750 -0.1628 110ARG N12688 6.611 8.425 4.283 1.0340 -0.3620 0.0937 110ARG HN12689 6.612 8.461 4.376 -0.9998 -2.0092 0.8469 110ARG CA12690 6.548 8.494 4.170 -0.0205 -0.7394 0.1371 110ARG HA12691 6.523 8.590 4.213 0.9782 -1.1578 1.7340 110ARG CB12692 6.641 8.536 4.054 0.1059 0.5287 -0.1135 110ARG HB112693 6.585 8.593 3.977 -2.2675 2.5121 2.7948 110ARG HB212694 6.674 8.440 4.010 -1.1334 -0.9649 2.0090 110ARG CG12695 6.766 8.613 4.105 0.3662 -0.4908 -0.3790 110ARG HG112696 6.851 8.617 4.033 -0.0346 0.3035 -0.8229 110ARG HG212697 6.817 8.554 4.184 1.2223 -1.3512 -1.5394 110ARG CD12698 6.734 8.754 4.162 0.3923 0.0719 0.4033 110ARG HD112699 6.688 8.751 4.264 0.8249 -1.7204 0.5733 110ARG HD212700 6.668 8.814 4.096 1.4619 1.0945 0.2327 110ARG NE12701 6.874 8.815 4.173 -0.2971 -0.5765 0.0607 110ARG HE12702 6.953 8.767 4.136 -0.1085 0.3169 -0.7271 110ARG CZ12703 6.903 8.930 4.237 0.6627 -0.1962 0.3966 110ARG NH112704 7.029 8.959 4.231 0.0178 -0.4114 0.1553 110ARG HH1112705 7.082 8.902 4.169 -1.3008 0.7751 -2.2023 110ARG HH1212706 7.061 9.052 4.252 -0.9590 0.0398 -0.2719 110ARG NH212707 6.823 8.994 4.317 -0.5332 0.4711 -0.0318 110ARG HH2112708 6.724 8.984 4.311 -0.4571 0.2522 -1.2066 110ARG HH2212709 6.848 9.091 4.325 0.8253 0.5136 -3.1727 110ARG C12710 6.418 8.434 4.124 0.4738 0.5402 -0.3177 110ARG O12711 6.369 8.452 4.010 -0.4784 0.0020 0.5543 111LYS N12712 6.361 8.347 4.211 -0.2097 0.2410 0.5048 111LYS HN12713 6.402 8.332 4.301 3.0843 0.8303 -0.7588 111LYS CA12714 6.237 8.267 4.184 -0.5316 -0.6043 -0.2469 111LYS HA12715 6.232 8.241 4.079 1.6460 -3.3388 0.1933 111LYS CB12716 6.241 8.132 4.264 0.3609 0.2721 -0.0145 111LYS HB112717 6.150 8.072 4.238 1.4148 -0.8014 -1.3949 111LYS HB212718 6.224 8.161 4.370 -1.6820 -0.8760 0.0363 111LYS CG12719 6.374 8.057 4.248 0.7026 -0.1506 -0.1283 111LYS HG112720 6.368 7.960 4.302 0.9880 0.6524 1.4043 111LYS HG212721 6.451 8.120 4.296 -0.9163 1.2990 0.6671 111LYS CD12722 6.418 8.021 4.111 0.2049 -0.1189 0.0047 111LYS HD112723 6.443 8.114 4.055 -0.9984 0.4331 0.3452 111LYS HD212724 6.334 7.968 4.061 0.2698 -0.9904 0.7886 111LYS CE12725 6.527 7.909 4.103 0.7104 -0.2136 0.1657 111LYS HE112726 6.479 7.809 4.105 -1.4787 0.7791 0.2719 111LYS HE212727 6.602 7.911 4.185 -2.0793 -0.8637 2.9571 111LYS NZ12728 6.594 7.930 3.973 -0.0081 -0.0630 -0.3888 111LYS HZ112729 6.608 8.031 3.954 -1.3105 0.4582 1.1976 111LYS HZ212730 6.537 7.896 3.892 -1.0574 -0.6542 0.5674 111LYS HZ312731 6.691 7.894 3.972 1.4976 3.2168 3.1326 111LYS C12732 6.108 8.333 4.217 0.1215 -0.2882 0.0800 111LYS O12733 5.999 8.285 4.189 -0.0510 -0.6951 0.2868 112VAL N12734 6.122 8.453 4.285 0.0423 -0.2729 0.7028 112VAL HN12735 6.209 8.497 4.263 -0.3298 0.5715 0.8828 112VAL CA12736 6.029 8.530 4.349 0.5384 -0.0690 -0.1425 112VAL HA12737 5.937 8.505 4.297 0.3588 0.4011 -0.0567 112VAL CB12738 6.011 8.510 4.504 0.3853 -0.2296 -0.2555 112VAL HB12739 6.073 8.579 4.564 0.0648 -0.8384 0.7970 112VAL CG112740 5.866 8.552 4.528 -0.0925 0.4324 -0.0585 112VAL HG1112741 5.801 8.488 4.466 0.3501 -0.3344 0.2533 112VAL HG1212742 5.850 8.662 4.521 1.8389 0.6773 -1.4246 112VAL HG1312743 5.838 8.530 4.633 -1.6930 2.3153 -0.0334 112VAL CG212744 6.050 8.365 4.546 -0.2060 0.2274 0.2455 112VAL HG2112745 6.152 8.338 4.512 0.2358 1.7305 0.2824 112VAL HG2212746 5.983 8.304 4.482 -1.1456 2.7955 -1.3950 112VAL HG2312747 6.034 8.352 4.655 2.5067 -0.4627 0.6425 112VAL C12748 6.057 8.678 4.311 -0.0646 -0.0444 0.0738 112VAL O12749 6.174 8.719 4.320 -0.2731 -0.2103 0.2320 113SER N12750 5.961 8.764 4.271 0.2891 0.2527 0.5220 113SER HN12751 5.870 8.732 4.245 0.0270 1.3862 -0.0202 113SER CA12752 5.970 8.909 4.275 0.3113 -0.4854 0.6501 113SER HA12753 6.069 8.929 4.237 0.6877 0.4985 2.0725 113SER CB12754 5.853 8.981 4.189 -0.2179 0.1593 -0.6708 113SER HB112755 5.852 8.924 4.093 1.1929 -1.5026 0.2360 113SER HB212756 5.887 9.082 4.159 1.5338 -0.3514 -0.5473 113SER OG12757 5.723 8.968 4.251 0.0931 -0.8739 0.2507 113SER HG112758 5.665 8.945 4.178 0.4599 1.0795 -0.7366 113SER C12759 5.963 8.964 4.418 -0.0633 0.2979 0.0715 113SER O12760 5.913 8.892 4.507 0.0580 0.1959 0.2182 114LEU N12761 6.002 9.093 4.436 0.3390 -0.4611 -0.3723 114LEU HN12762 6.038 9.150 4.362 -3.1481 -0.2622 -2.1443 114LEU CA12763 5.994 9.156 4.571 -0.2437 -0.0140 -0.0629 114LEU HA12764 6.051 9.102 4.645 2.1627 0.7029 -1.2540 114LEU CB12765 6.070 9.296 4.553 0.3613 0.3515 -0.5289 114LEU HB112766 6.014 9.361 4.482 -0.2745 0.4514 0.0477 114LEU HB212767 6.164 9.275 4.498 0.0649 1.2475 -1.3987 114LEU CG12768 6.089 9.383 4.685 0.0950 -0.2674 1.0256 114LEU HG12769 5.992 9.425 4.718 1.1917 3.1836 0.3469 114LEU CD112770 6.150 9.306 4.795 -0.4659 -0.0364 -0.3670 114LEU HD1112771 6.083 9.221 4.818 -0.5679 0.0862 -0.2070 114LEU HD1212772 6.159 9.373 4.883 -1.0130 -0.4463 0.0093 114LEU HD1312773 6.251 9.267 4.768 -1.1131 -1.9604 -0.1532 114LEU CD212774 6.170 9.510 4.653 -0.0077 -0.3535 -0.9472 114LEU HD2112775 6.149 9.581 4.735 2.0966 -1.2249 0.4540 114LEU HD2212776 6.137 9.552 4.556 -0.1916 -1.5323 -1.4222 114LEU HD2312777 6.278 9.483 4.653 -0.2483 -1.5596 1.1973 114LEU C12778 5.854 9.175 4.619 0.5337 0.1904 -0.3247 114LEU O12779 5.815 9.128 4.729 0.5800 -0.2259 0.1257 115ILE N12780 5.753 9.221 4.532 -0.4890 -0.4677 -0.7415 115ILE HN12781 5.790 9.266 4.451 1.2668 2.8878 1.6940 115ILE CA12782 5.611 9.236 4.566 0.4654 -0.0543 0.0841 115ILE HA12783 5.609 9.300 4.654 1.7749 -0.3327 0.3294 115ILE CB12784 5.537 9.315 4.462 -0.4132 0.2020 0.1696 115ILE HB12785 5.590 9.289 4.368 1.2462 1.1843 0.7956 115ILE CG212786 5.390 9.277 4.442 0.4346 0.2094 -0.9327 115ILE HG2112787 5.344 9.290 4.542 1.4619 4.2134 -0.7972 115ILE HG2212788 5.387 9.177 4.394 -1.8633 -1.0774 1.6456 115ILE HG2312789 5.335 9.345 4.373 -1.9725 -0.7377 -0.0631 115ILE CG112790 5.555 9.468 4.472 0.3051 0.9192 0.9627 115ILE HG1112791 5.538 9.525 4.379 0.9665 -0.9593 -0.3655 115ILE HG1212792 5.663 9.475 4.497 0.5011 1.2300 0.0421 115ILE CD12793 5.476 9.526 4.602 0.3656 -0.3716 -0.0503 115ILE HD112794 5.508 9.633 4.598 -0.6350 -0.0999 -1.6789 115ILE HD212795 5.518 9.475 4.691 -1.1811 -0.5433 0.6092 115ILE HD312796 5.368 9.504 4.599 0.7873 -2.5637 -0.6194 115ILE C12797 5.540 9.107 4.608 -1.1001 0.1796 -0.3652 115ILE O12798 5.464 9.092 4.710 -0.4966 0.3727 -0.0995 116ARG N12799 5.573 8.996 4.529 -0.1523 -0.2366 0.3791 116ARG HN12800 5.635 9.008 4.453 -0.4880 -0.0584 0.1324 116ARG CA12801 5.522 8.867 4.568 0.3082 0.2013 0.0570 116ARG HA12802 5.417 8.878 4.592 0.2194 -1.4220 0.4852 116ARG CB12803 5.539 8.756 4.462 -0.1829 -0.0355 -0.9247 116ARG HB112804 5.645 8.744 4.430 -0.1697 -2.3326 -0.2306 116ARG HB212805 5.471 8.792 4.383 -0.8645 -0.9588 -0.7798 116ARG CG12806 5.484 8.618 4.507 -0.1868 -0.5181 -0.1831 116ARG HG112807 5.380 8.630 4.544 0.3185 0.5799 0.9558 116ARG HG212808 5.542 8.573 4.591 0.2052 -0.8853 -0.6380 116ARG CD12809 5.506 8.512 4.394 -0.1844 0.9220 0.1266 116ARG HD112810 5.493 8.409 4.432 0.7325 0.6494 -0.2702 116ARG HD212811 5.607 8.517 4.348 0.3780 -0.3020 1.1636 116ARG NE12812 5.403 8.534 4.290 -0.0097 -0.9497 -0.3481 116ARG HE12813 5.422 8.606 4.223 -2.4156 0.7851 0.7416 116ARG CZ12814 5.322 8.450 4.233 -0.1491 -0.2422 -0.0582 116ARG NH112815 5.283 8.337 4.285 -0.5463 0.5201 0.7120 116ARG HH1112816 5.322 8.315 4.374 0.3950 0.2268 0.2446 116ARG HH1212817 5.218 8.282 4.233 -0.8072 1.2488 0.2610 116ARG NH212818 5.290 8.474 4.104 -0.6608 0.5975 -0.0653 116ARG HH2112819 5.273 8.397 4.043 0.9147 0.9319 -1.0056 116ARG HH2212820 5.316 8.564 4.067 -0.1606 -0.1899 -1.7136 116ARG C12821 5.580 8.815 4.696 -0.0206 0.0535 0.2103 116ARG O12822 5.510 8.760 4.780 0.1610 0.3538 -0.6113 117ALA N12823 5.715 8.832 4.707 0.1841 0.3168 -0.1376 117ALA HN12824 5.772 8.867 4.633 0.8430 -0.5003 -0.0413 117ALA CA12825 5.788 8.788 4.826 -0.1746 0.0788 -0.2782 117ALA HA12826 5.762 8.683 4.838 -0.5799 -0.0566 -2.0187 117ALA CB12827 5.934 8.792 4.811 0.1959 -0.2944 0.1535 117ALA HB112828 5.956 8.751 4.710 0.5994 -1.4117 0.6752 117ALA HB212829 5.996 8.745 4.891 -2.1293 -0.3894 2.0202 117ALA HB312830 5.972 8.896 4.799 0.6951 -0.7032 -2.5141 117ALA C12831 5.753 8.851 4.961 0.1114 0.0817 0.0458 117ALA O12832 5.746 8.794 5.067 0.3418 -0.5630 0.0113 118VAL N12833 5.733 8.986 4.950 0.1549 -0.4014 0.2966 118VAL HN12834 5.762 9.033 4.866 -0.7977 -1.4111 -0.6362 118VAL CA12835 5.695 9.070 5.074 -0.0136 -0.7539 -0.3749 118VAL HA12836 5.749 9.039 5.162 -0.9206 1.2193 0.9496 118VAL CB12837 5.703 9.219 5.052 0.6675 -0.6517 -0.9436 118VAL HB12838 5.644 9.248 4.963 -0.4621 -0.8441 -0.2719 118VAL CG112839 5.641 9.299 5.177 -0.6536 -1.0140 -0.6575 118VAL HG1112840 5.530 9.295 5.179 -0.7218 -0.0011 -1.3883 118VAL HG1212841 5.653 9.409 5.177 3.4188 -1.3013 1.0391 118VAL HG1312842 5.672 9.253 5.274 0.6073 -0.5513 -0.8290 118VAL CG212843 5.857 9.248 5.040 0.9169 -0.4208 0.2980 118VAL HG2112844 5.873 9.357 5.060 0.1006 -0.7398 3.1772 118VAL HG2212845 5.902 9.214 4.945 0.6689 -0.7188 0.2868 118VAL HG2312846 5.906 9.193 5.123 1.3627 -3.2517 -1.6997 118VAL C12847 5.560 9.030 5.113 -0.4099 -0.6910 0.4009 118VAL O12848 5.533 8.992 5.229 -0.1667 0.3994 0.8724 119GLY N12849 5.470 9.023 5.015 -0.0371 0.5335 -0.4582 119GLY HN12850 5.489 9.060 4.924 -0.7335 3.0875 0.3426 119GLY CA12851 5.335 8.983 5.044 -0.5876 0.6939 0.6949 119GLY HA112852 5.279 8.996 4.953 1.3758 -0.0639 -0.6763 119GLY HA212853 5.295 9.045 5.123 -1.9522 0.7779 -0.0322 119GLY C12854 5.302 8.847 5.091 0.0062 -0.2663 0.3682 119GLY O12855 5.224 8.830 5.182 -0.5983 0.2985 -0.1984 120TYR N12856 5.383 8.747 5.042 -0.0577 0.1152 0.0112 120TYR HN12857 5.437 8.764 4.960 -0.1979 1.5804 0.2044 120TYR CA12858 5.398 8.614 5.104 -0.3446 0.5100 0.0229 120TYR HA12859 5.302 8.566 5.107 -0.5482 0.9564 1.3322 120TYR CB12860 5.507 8.522 5.029 1.1529 0.8204 0.2875 120TYR HB112861 5.555 8.451 5.099 -3.3652 -2.1478 0.8471 120TYR HB212862 5.581 8.596 4.993 0.5205 0.5276 -1.7940 120TYR CG12863 5.450 8.443 4.907 -0.0460 -0.2854 0.2684 120TYR CD112864 5.341 8.478 4.828 0.6471 -0.6884 0.1055 120TYR HD112865 5.285 8.567 4.850 1.6976 -0.1205 0.4924 120TYR CE112866 5.299 8.402 4.714 0.2536 -0.1845 0.1229 120TYR HE112867 5.228 8.438 4.641 -0.4250 -1.0914 0.3177 120TYR CZ12868 5.358 8.278 4.682 -0.0114 -0.0152 -0.1580 120TYR OH12869 5.347 8.209 4.559 0.2674 -0.1805 0.5150 120TYR HH12870 5.400 8.130 4.570 1.9441 0.8947 0.5146 120TYR CD212871 5.509 8.323 4.870 -1.2463 -0.5629 0.5680 120TYR HD212872 5.590 8.276 4.924 -0.9430 -1.8345 -0.9387 120TYR CE212873 5.466 8.245 4.759 0.1100 0.3998 0.5555 120TYR HE212874 5.518 8.155 4.731 -1.2362 -0.0893 -0.4910 120TYR C12875 5.441 8.623 5.249 1.0400 -0.5395 -0.0476 120TYR O12876 5.372 8.567 5.332 0.1160 -0.0432 0.3966 121MET N12877 5.542 8.697 5.289 0.0060 0.2027 0.1149 121MET HN12878 5.590 8.736 5.211 -0.4144 -0.2938 -0.3952 121MET CA12879 5.583 8.715 5.428 0.8873 0.3732 -0.4039 121MET HA12880 5.617 8.619 5.464 1.2369 1.2225 1.6611 121MET CB12881 5.710 8.813 5.441 0.3801 0.4970 -0.0507 121MET HB112882 5.731 8.827 5.549 -2.1331 2.2721 0.2956 121MET HB212883 5.696 8.916 5.401 0.3016 0.9448 1.1073 121MET CG12884 5.839 8.759 5.383 -0.4562 0.6913 0.5655 121MET HG112885 5.801 8.722 5.285 -2.2705 2.4391 0.5480 121MET HG212886 5.862 8.665 5.438 -0.7207 -0.5523 -1.3519 121MET SD12887 5.978 8.875 5.373 -0.0862 -0.2190 -0.3609 121MET CE12888 6.061 8.807 5.235 -0.0804 0.1808 -0.7337 121MET HE112889 5.995 8.811 5.146 -0.4709 2.7514 -0.3935 121MET HE212890 6.085 8.702 5.261 -0.8521 0.2783 0.4368 121MET HE312891 6.159 8.856 5.213 -1.0398 1.5153 -2.2136 121MET C12892 5.478 8.771 5.521 0.0366 -0.1179 -0.0424 121MET O12893 5.460 8.736 5.641 -0.7919 -0.2166 0.2896 122VAL N12894 5.406 8.867 5.464 0.3935 0.5051 -0.0427 122VAL HN12895 5.438 8.896 5.374 -0.0939 0.2506 -0.3061 122VAL CA12896 5.294 8.932 5.535 -0.4237 0.4689 -0.5254 122VAL HA12897 5.326 8.970 5.631 -1.5354 -0.6949 0.3470 122VAL CB12898 5.257 9.055 5.456 -0.1440 -0.0934 0.1201 122VAL HB12899 5.222 9.034 5.352 1.1680 1.9785 -0.8097 122VAL CG112900 5.144 9.129 5.525 -0.0376 0.5493 -0.1338 122VAL HG1112901 5.158 9.235 5.497 1.8831 1.1346 2.6172 122VAL HG1212902 5.158 9.118 5.635 -0.3218 0.2457 -0.1242 122VAL HG1312903 5.040 9.093 5.507 0.0636 -0.1078 0.5212 122VAL CG212904 5.375 9.165 5.461 0.1747 1.0412 -0.2019 122VAL HG2112905 5.430 9.176 5.557 1.3672 -0.3484 -0.6929 122VAL HG2212906 5.347 9.263 5.416 -1.2081 -0.4013 -2.6808 122VAL HG2312907 5.460 9.114 5.413 1.4237 1.7538 1.1684 122VAL C12908 5.177 8.840 5.567 -0.5317 0.4510 -0.9042 122VAL O12909 5.122 8.833 5.678 -0.6435 0.0803 -0.0418 123ALA N12910 5.140 8.768 5.463 0.1305 0.1247 -0.1576 123ALA HN12911 5.164 8.802 5.373 0.0610 2.1002 0.5114 123ALA CA12912 5.034 8.660 5.460 0.4545 -0.3831 -0.0767 123ALA HA12913 4.938 8.703 5.484 0.4717 -1.1515 1.4517 123ALA CB12914 5.016 8.598 5.315 -0.0121 -0.2794 -1.0955 123ALA HB112915 4.925 8.537 5.301 -0.5426 0.8521 -2.8513 123ALA HB212916 5.100 8.536 5.278 2.1557 1.1600 1.0540 123ALA HB312917 5.015 8.688 5.250 1.5321 -0.9495 -2.1176 123ALA C12918 5.064 8.541 5.552 -1.2494 0.8614 -0.0294 123ALA O12919 4.985 8.492 5.631 0.5804 0.6392 0.1022 124GLN N12920 5.198 8.498 5.561 0.0954 -0.9166 0.3128 124GLN HN12921 5.261 8.520 5.487 -2.2821 -0.9925 -1.8770 124GLN CA12922 5.239 8.390 5.657 0.4456 -1.0091 -0.0100 124GLN HA12923 5.164 8.314 5.643 -2.0778 1.5722 -1.7659 124GLN CB12924 5.379 8.355 5.611 -0.4279 1.0129 -0.2243 124GLN HB112925 5.422 8.288 5.689 -0.0779 -1.8688 -2.6981 124GLN HB212926 5.438 8.449 5.612 -2.9471 2.6799 0.2653 124GLN CG12927 5.396 8.293 5.471 -0.5367 -0.2015 0.3596 124GLN HG112928 5.343 8.338 5.385 3.0976 -1.5930 -2.9046 124GLN HG212929 5.355 8.190 5.460 1.0434 -0.7939 -0.3492 124GLN CD12930 5.536 8.303 5.426 0.0853 0.8206 -0.2811 124GLN OE112931 5.623 8.363 5.494 -0.4058 0.7007 -0.0064 124GLN NE212932 5.568 8.238 5.309 0.2863 -0.4900 0.0621 124GLN HE2112933 5.501 8.182 5.260 0.8593 0.9376 -2.5225 124GLN HE2212934 5.657 8.259 5.267 1.4140 0.6461 2.8053 124GLN C12935 5.223 8.443 5.801 -0.1147 -0.5227 -0.2390 124GLN O12936 5.173 8.377 5.888 0.2293 -0.4313 0.1968 125CYS N12937 5.272 8.568 5.839 0.7361 -0.3150 0.6280 125CYS HN12938 5.317 8.627 5.773 -1.5796 1.2541 0.3655 125CYS CA12939 5.267 8.633 5.971 -0.1554 0.1730 0.4682 125CYS HA12940 5.321 8.583 6.050 -0.3071 -1.7680 -0.6060 125CYS CB12941 5.325 8.776 5.964 -0.3037 0.3617 -0.0784 125CYS HB112942 5.324 8.836 6.058 -0.9959 2.5040 -1.3959 125CYS HB212943 5.270 8.845 5.897 -2.5946 -0.4465 0.8630 125CYS SG12944 5.502 8.780 5.943 0.2434 -0.2119 -0.3268 125CYS HG112945 5.518 8.827 5.820 0.8930 0.5317 0.0312 125CYS C12946 5.126 8.643 6.008 0.2265 -0.7235 0.6535 125CYS O12947 5.085 8.612 6.126 -0.6156 -0.1280 0.1623 126LEU N12948 5.031 8.687 5.915 -0.1763 0.2510 -0.1026 126LEU HN12949 5.060 8.719 5.825 1.4066 1.5669 0.8074 126LEU CA12950 4.883 8.694 5.935 0.2504 -0.5987 -0.8643 126LEU HA12951 4.860 8.761 6.017 -2.2213 -0.4134 -1.6205 126LEU CB12952 4.814 8.742 5.804 0.2676 0.1512 -0.9963 126LEU HB112953 4.705 8.733 5.825 0.2155 1.2734 -0.6743 126LEU HB212954 4.836 8.680 5.715 0.9647 1.3450 -1.6906 126LEU CG12955 4.827 8.902 5.767 -0.4114 -0.1247 -1.4741 126LEU HG12956 4.933 8.932 5.781 -0.7898 0.8322 -0.6128 126LEU CD112957 4.786 8.944 5.628 -0.9253 -0.8716 -0.0148 126LEU HD1112958 4.809 9.048 5.597 0.2145 -1.0954 0.0172 126LEU HD1212959 4.679 8.920 5.610 -1.4394 -0.0163 1.7126 126LEU HD1312960 4.842 8.879 5.557 -0.6629 -0.7743 0.1021 126LEU CD212961 4.762 8.984 5.876 -0.3143 -0.5317 -0.7661 126LEU HD2112962 4.655 8.959 5.885 -0.3823 -0.0507 -0.1399 126LEU HD2212963 4.779 9.092 5.852 0.0294 -0.7491 -1.5439 126LEU HD2312964 4.804 8.966 5.978 -2.2522 -0.4632 0.0854 126LEU C12965 4.831 8.558 5.979 0.2387 0.0818 0.3065 126LEU O12966 4.743 8.546 6.071 -0.0751 0.1689 0.8659 127GLY N12967 4.882 8.458 5.910 0.0714 0.2652 -0.1511 127GLY HN12968 4.948 8.465 5.835 0.3901 -1.2137 -0.0330 127GLY CA12969 4.831 8.321 5.929 -0.2827 -0.5065 0.3655 127GLY HA112970 4.860 8.260 5.844 0.6720 -0.2128 0.4760 127GLY HA212971 4.723 8.319 5.937 -0.3604 -1.6285 -0.6313 127GLY C12972 4.877 8.264 6.064 0.0203 -0.7267 0.0999 127GLY O12973 4.808 8.191 6.133 0.0022 -0.4039 -0.6322 128ALA N12974 4.998 8.302 6.103 0.4053 0.1069 0.2788 128ALA HN12975 5.049 8.351 6.033 -1.8008 2.4690 0.1655 128ALA CA12976 5.051 8.266 6.233 0.1000 0.1162 1.5522 128ALA HA12977 5.043 8.159 6.238 1.4858 -0.2357 -1.6507 128ALA CB12978 5.201 8.295 6.235 0.0181 -0.3763 -0.4068 128ALA HB112979 5.254 8.241 6.153 0.2219 2.1367 -2.0417 128ALA HB212980 5.227 8.277 6.341 -0.9683 1.9959 0.2825 128ALA HB312981 5.234 8.401 6.227 1.3579 -0.3427 3.5774 128ALA C12982 4.972 8.333 6.348 -0.3289 -0.2916 0.4040 128ALA O12983 4.948 8.278 6.456 0.0153 0.4609 0.5377 129VAL N12984 4.940 8.459 6.333 -0.4181 -0.9941 -0.5748 129VAL HN12985 4.976 8.511 6.256 -2.3956 -0.6137 -1.2747 129VAL CA12986 4.846 8.529 6.417 0.5694 0.2734 -0.4913 129VAL HA12987 4.888 8.512 6.515 1.0938 4.8466 0.2951 129VAL CB12988 4.833 8.678 6.384 0.7013 0.6068 -0.4694 129VAL HB12989 4.808 8.693 6.277 -1.3135 1.6552 0.1009 129VAL CG112990 4.711 8.748 6.458 -0.5794 0.4913 1.0289 129VAL HG1112991 4.613 8.697 6.456 -1.5859 2.2877 -1.8653 129VAL HG1212992 4.690 8.841 6.401 -0.4010 0.4174 0.8433 129VAL HG1312993 4.714 8.772 6.567 -1.0998 0.9816 0.9405 129VAL CG212994 4.961 8.749 6.416 -0.1822 0.7641 0.6596 129VAL HG2112995 4.945 8.859 6.403 -2.0996 0.5559 0.9331 129VAL HG2212996 5.038 8.706 6.349 -0.6434 0.3681 0.3735 129VAL HG2312997 5.001 8.728 6.517 0.9073 -0.6356 -0.0330 129VAL C12998 4.709 8.462 6.424 -0.6494 0.4898 0.2416 129VAL O12999 4.658 8.430 6.530 -0.1642 -0.0498 0.1317 130CYS N13000 4.645 8.422 6.308 0.7166 0.2273 0.3054 130CYS HN13001 4.678 8.445 6.217 -0.2397 -0.7174 -0.3078 130CYS CA13002 4.513 8.350 6.321 0.4326 0.6864 -0.8274 130CYS HA13003 4.446 8.397 6.391 0.8662 -1.2982 1.0050 130CYS CB13004 4.431 8.343 6.191 -0.4305 1.0413 -0.2485 130CYS HB113005 4.338 8.283 6.202 0.2881 -0.3154 -1.2820 130CYS HB213006 4.503 8.298 6.119 -1.6480 0.2047 -0.9735 130CYS SG13007 4.397 8.517 6.144 -0.1744 -0.2799 0.1464 130CYS HG113008 4.524 8.551 6.156 -0.9124 3.3298 -1.0905 130CYS C13009 4.534 8.212 6.376 0.3333 -0.6646 0.2603 130CYS O13010 4.450 8.174 6.455 -0.0384 -0.0560 0.1048 131GLY N13011 4.644 8.141 6.337 0.4411 0.6604 0.0202 131GLY HN13012 4.700 8.180 6.265 1.4324 0.8071 0.8400 131GLY CA13013 4.692 8.011 6.386 0.1959 0.6589 -0.0812 131GLY HA113014 4.791 7.993 6.347 0.2009 0.3314 0.0759 131GLY HA213015 4.625 7.938 6.343 1.6790 -0.4280 -0.6188 131GLY C13016 4.689 8.010 6.534 -0.2835 -0.0440 0.1668 131GLY O13017 4.634 7.921 6.598 -0.2334 -0.4202 0.0303 132VAL N13018 4.750 8.113 6.595 -0.5142 0.4508 -0.6595 132VAL HN13019 4.802 8.186 6.551 1.6731 -1.1806 -0.9488 132VAL CA13020 4.766 8.114 6.742 -0.0330 0.6942 -0.6429 132VAL HA13021 4.764 8.012 6.778 -1.1466 0.6114 -0.9117 132VAL CB13022 4.903 8.166 6.788 -0.0268 -0.4252 0.5084 132VAL HB13023 4.926 8.268 6.751 1.3545 -0.7001 0.5602 132VAL CG113024 4.920 8.158 6.938 0.5040 0.6514 0.2586 132VAL HG1113025 4.954 8.053 6.943 -0.3314 0.3918 0.8922 132VAL HG1213026 4.824 8.181 6.990 -1.6945 -0.1065 -3.1269 132VAL HG1313027 5.005 8.223 6.968 0.8957 0.6355 -0.8012 132VAL CG213028 5.032 8.098 6.725 0.5712 -0.6078 -0.3501 132VAL HG2113029 5.124 8.130 6.778 -0.2251 -1.7794 1.8678 132VAL HG2213030 5.032 8.115 6.615 -1.8745 -0.4912 -0.3811 132VAL HG2313031 5.022 7.989 6.740 -1.2591 -0.4205 -0.0696 132VAL C13032 4.650 8.180 6.810 0.2813 -0.8140 -0.1092 132VAL O13033 4.618 8.154 6.928 -0.5141 -0.0334 0.2931 133GLY N13034 4.581 8.271 6.743 0.2726 -0.6399 0.6100 133GLY HN13035 4.606 8.298 6.650 3.4360 -0.9374 1.2695 133GLY CA13036 4.455 8.326 6.797 0.1588 0.5291 0.3072 133GLY HA113037 4.413 8.402 6.734 -0.9428 -0.6083 -0.3612 133GLY HA213038 4.474 8.363 6.897 -0.4650 0.6043 0.3986 133GLY C13039 4.350 8.224 6.806 -0.0675 -0.2720 0.1970 133GLY O13040 4.271 8.220 6.904 0.0830 -0.6430 0.7757 134LEU N13041 4.341 8.127 6.710 -0.2533 0.1898 -0.5692 134LEU HN13042 4.396 8.136 6.627 -1.2569 1.7334 -1.1294 134LEU CA13043 4.262 8.011 6.717 0.3420 0.5706 -0.5877 134LEU HA13044 4.160 8.045 6.732 0.8247 1.7113 0.2386 134LEU CB13045 4.256 7.941 6.572 -0.0177 0.4930 0.2637 134LEU HB113046 4.354 7.951 6.522 -0.7198 0.7974 -1.0839 134LEU HB213047 4.187 8.005 6.513 0.1179 0.2276 -0.1790 134LEU CG13048 4.192 7.802 6.557 -0.0587 0.1591 0.1540 134LEU HG13049 4.227 7.731 6.635 -4.7125 -0.2470 2.2075 134LEU CD113050 4.038 7.809 6.567 -0.8805 0.4877 -0.6593 134LEU HD1113051 4.004 7.873 6.484 -2.7286 0.3670 -0.0340 134LEU HD1213052 4.005 7.857 6.662 0.1553 2.4263 -1.2309 134LEU HD1313053 3.997 7.706 6.554 0.5868 -0.2864 0.5142 134LEU CD213054 4.224 7.745 6.421 -0.0307 -0.0156 0.3911 134LEU HD2113055 4.332 7.720 6.413 0.1751 0.5755 1.2340 134LEU HD2213056 4.190 7.814 6.341 -0.8470 2.3778 2.6451 134LEU HD2313057 4.170 7.648 6.420 1.7204 -1.0691 1.7003 134LEU C13058 4.290 7.915 6.830 -0.3859 0.1901 0.2987 134LEU O13059 4.201 7.862 6.893 0.2794 -0.4072 -0.0830 135VAL N13060 4.417 7.885 6.862 -0.3001 0.0029 -0.5400 135VAL HN13061 4.491 7.914 6.801 -0.0063 -1.5488 -0.9813 135VAL CA13062 4.447 7.789 6.976 -0.1711 0.1530 -0.2819 135VAL HA13063 4.399 7.695 6.953 -1.5225 0.3769 1.4037 135VAL CB13064 4.596 7.754 6.969 -0.7897 0.7398 -0.2058 135VAL HB13065 4.658 7.845 6.975 -0.4928 0.4957 0.5768 135VAL CG113066 4.627 7.665 7.091 -0.3793 0.4544 -0.2594 135VAL HG1113067 4.630 7.712 7.191 0.2706 1.3384 -0.6777 135VAL HG1213068 4.736 7.642 7.085 -0.7696 -2.1352 1.2875 135VAL HG1313069 4.569 7.571 7.099 2.7003 -1.7926 -2.0232 135VAL CG213070 4.610 7.678 6.835 -0.4371 -1.2050 0.2725 135VAL HG2113071 4.711 7.634 6.829 0.7217 1.1105 1.2970 135VAL HG2213072 4.610 7.736 6.740 -0.1321 -1.6937 -0.0277 135VAL HG2313073 4.550 7.586 6.819 -0.5184 -0.9202 -1.2547 135VAL C13074 4.405 7.850 7.108 -0.3111 0.3970 0.2554 135VAL O13075 4.351 7.777 7.193 -0.2754 0.1222 0.6348 136LYS N13076 4.433 7.977 7.125 0.0033 0.4968 0.2715 136LYS HN13077 4.489 8.028 7.060 1.2343 -3.1481 -1.7997 136LYS CA13078 4.375 8.054 7.238 0.5143 -0.9426 -0.1269 136LYS HA13079 4.397 7.998 7.328 -0.3398 -3.0304 -1.1468 136LYS CB13080 4.433 8.204 7.239 -0.6379 0.2420 -0.5298 136LYS HB113081 4.440 8.238 7.134 0.6848 0.0372 -0.5233 136LYS HB213082 4.540 8.186 7.263 -0.4320 -0.2445 -1.7485 136LYS CG13083 4.360 8.312 7.330 0.6057 -0.0216 0.5132 136LYS HG113084 4.355 8.272 7.434 -0.6925 1.4174 1.0413 136LYS HG213085 4.254 8.321 7.299 0.0328 -2.1031 1.6709 136LYS CD13086 4.431 8.448 7.329 -0.8989 -0.4252 -0.1674 136LYS HD113087 4.369 8.519 7.388 1.3870 -1.4826 3.8465 136LYS HD213088 4.453 8.487 7.227 -1.6656 -0.7051 -0.4483 136LYS CE13089 4.573 8.452 7.397 -0.0440 -0.1079 0.1298 136LYS HE113090 4.648 8.403 7.332 -0.2741 2.4489 -2.2473 136LYS HE213091 4.569 8.418 7.502 1.9120 2.7431 1.2584 136LYS NZ13092 4.609 8.597 7.400 0.3841 0.2831 0.3521 136LYS HZ113093 4.703 8.605 7.443 0.4704 0.4713 0.1341 136LYS HZ213094 4.548 8.667 7.449 1.9036 1.2492 0.9289 136LYS HZ313095 4.614 8.622 7.299 0.7861 0.8366 0.5037 136LYS C13096 4.214 8.062 7.234 -0.2682 0.7014 0.3094 136LYS O13097 4.151 8.041 7.337 0.0924 0.1452 0.3765 137ALA N13098 4.139 8.081 7.124 0.1728 0.3024 -0.2969 137ALA HN13099 4.181 8.095 7.035 -0.7284 2.9982 -0.3894 137ALA CA13100 3.995 8.072 7.118 0.5612 -0.3374 -0.3078 137ALA HA13101 3.962 8.146 7.190 1.5568 0.2595 -0.4325 137ALA CB13102 3.947 8.116 6.970 0.4503 -0.4273 0.1527 137ALA HB113103 3.840 8.144 6.970 -0.6051 -3.9615 0.2077 137ALA HB213104 3.955 8.028 6.902 0.8660 -2.0630 2.1865 137ALA HB313105 4.013 8.200 6.939 1.6063 -1.3384 0.0864 137ALA C13106 3.924 7.938 7.140 0.4350 -0.0622 -0.8128 137ALA O13107 3.819 7.934 7.192 -0.0571 -0.2691 0.2292 138PHE N13108 3.988 7.825 7.108 0.1443 -0.3867 1.2076 138PHE HN13109 4.062 7.837 7.042 -2.0112 1.5956 -1.0397 138PHE CA13110 3.952 7.695 7.159 0.2808 -0.9527 -0.6548 138PHE HA13111 3.845 7.682 7.153 -0.2863 2.5852 -0.6185 138PHE CB13112 4.020 7.585 7.073 0.2078 -0.0348 -0.0229 138PHE HB113113 4.033 7.491 7.131 3.3769 0.5224 0.3677 138PHE HB213114 4.127 7.616 7.066 0.6619 -0.6169 2.9714 138PHE CG13115 3.966 7.564 6.936 -0.8954 0.3453 0.2970 138PHE CD113116 4.026 7.451 6.869 -0.5024 0.0838 0.2714 138PHE HD113117 4.103 7.385 6.907 -2.0627 -0.6811 2.3080 138PHE CE113118 3.977 7.424 6.737 0.6580 0.1694 -0.5454 138PHE HE113119 4.011 7.339 6.680 -2.6073 -0.3095 -2.0307 138PHE CZ13120 3.870 7.494 6.680 -0.2493 0.0778 0.4496 138PHE HZ13121 3.833 7.467 6.582 1.8234 -2.7585 0.3554 138PHE CD213122 3.863 7.638 6.875 0.7302 0.3493 0.2658 138PHE HD213123 3.812 7.718 6.926 0.9770 -0.0810 1.2190 138PHE CE213124 3.813 7.602 6.750 0.1389 -0.1638 0.3790 138PHE HE213125 3.733 7.654 6.699 1.2358 2.0437 0.7654 138PHE C13126 3.977 7.678 7.308 -0.0172 0.2430 0.2291 138PHE O13127 3.892 7.630 7.376 -0.4649 0.7705 -0.1853 139MET N13128 4.091 7.729 7.360 0.4265 0.3971 -0.6247 139MET HN13129 4.164 7.766 7.303 -0.7758 -0.8797 -3.1578 139MET CA13130 4.140 7.683 7.493 -0.3035 0.2780 0.0024 139MET HA13131 4.056 7.689 7.561 1.0537 -0.3493 1.8031 139MET CB13132 4.189 7.535 7.487 0.8071 -0.5499 0.4097 139MET HB113133 4.110 7.468 7.448 1.0920 -1.0579 0.6909 139MET HB213134 4.222 7.518 7.592 -0.1218 -0.2147 0.7567 139MET CG13135 4.311 7.510 7.396 -1.2731 1.1767 -0.0962 139MET HG113136 4.395 7.574 7.429 -2.3020 1.7415 1.5365 139MET HG213137 4.292 7.541 7.291 3.3002 0.2298 -1.4313 139MET SD13138 4.360 7.333 7.381 -0.2357 0.0802 -0.3074 139MET CE13139 4.450 7.331 7.223 -0.3950 0.3634 -0.6816 139MET HE113140 4.476 7.227 7.195 1.1194 0.6625 -0.4698 139MET HE213141 4.543 7.391 7.215 1.1292 -1.9254 -1.2507 139MET HE313142 4.376 7.365 7.148 -1.5453 2.4650 1.2682 139MET C13143 4.246 7.771 7.565 -0.6563 0.0941 0.6713 139MET O13144 4.357 7.730 7.597 0.1022 -0.3788 -0.3738 140LYS N13145 4.205 7.892 7.592 -0.4083 0.3248 0.9560 140LYS HN13146 4.112 7.922 7.572 -0.1820 0.0619 -0.6657 140LYS CA13147 4.280 7.998 7.655 0.4532 -0.5228 0.5666 140LYS HA13148 4.369 8.018 7.596 1.0619 -0.6474 1.4179 140LYS CB13149 4.195 8.128 7.649 -0.2475 -0.2154 -0.2589 140LYS HB113150 4.088 8.108 7.674 -0.0950 0.3106 0.8862 140LYS HB213151 4.198 8.164 7.544 0.2244 -1.2430 -0.6117 140LYS CG13152 4.248 8.243 7.736 -0.3224 0.2295 -0.3753 140LYS HG113153 4.346 8.276 7.693 -0.2679 -0.2570 -0.6274 140LYS HG213154 4.274 8.205 7.837 0.7101 -0.4617 -0.8754 140LYS CD13155 4.162 8.367 7.743 0.4651 0.4894 -0.6541 140LYS HD113156 4.205 8.448 7.805 0.3471 0.2459 -0.2526 140LYS HD213157 4.067 8.346 7.796 0.5452 3.2813 0.7821 140LYS CE13158 4.139 8.438 7.616 0.5458 0.3509 -0.0639 140LYS HE113159 4.077 8.383 7.542 -0.5433 2.3496 -0.7309 140LYS HE213160 4.232 8.464 7.561 -0.2662 0.4236 -1.4391 140LYS NZ13161 4.064 8.564 7.630 -0.2931 0.3489 0.4207 140LYS HZ113162 4.122 8.634 7.682 -0.5394 0.1107 1.0189 140LYS HZ213163 3.972 8.558 7.677 -0.9715 1.4729 -0.6963 140LYS HZ313164 4.041 8.593 7.533 0.4103 0.2648 0.2204 140LYS C13165 4.341 7.973 7.790 -0.1286 0.5129 0.1154 140LYS O13166 4.461 8.009 7.805 0.0437 -0.0215 0.1332 141PRO N13167 4.282 7.906 7.893 0.1683 -0.0965 -0.2514 141PRO CD13168 4.150 7.854 7.901 -0.6417 -0.1840 0.0516 141PRO HD113169 4.119 7.805 7.806 -0.6047 -0.1647 0.0296 141PRO HD213170 4.088 7.945 7.913 -0.0844 0.0778 1.0854 141PRO CA13171 4.352 7.893 8.024 -0.9529 0.2224 -0.1853 141PRO HA13172 4.391 7.990 8.051 -1.7352 -0.0823 2.2227 141PRO CB13173 4.246 7.844 8.127 0.2518 -0.4006 0.5073 141PRO HB113174 4.203 7.921 8.194 -1.3590 0.4955 -1.4479 141PRO HB213175 4.274 7.766 8.201 -3.0336 -1.9236 0.3356 141PRO CG13176 4.136 7.775 8.038 0.4439 0.2848 -0.7531 141PRO HG113177 4.137 7.665 8.023 -0.1287 0.5129 -2.7996 141PRO HG213178 4.044 7.800 8.094 1.3845 0.5154 0.7406 141PRO C13179 4.461 7.792 8.010 -0.7206 0.1891 0.5124 141PRO O13180 4.571 7.812 8.066 0.7649 -0.4221 0.3809 142TYR N13181 4.436 7.679 7.933 -0.0148 0.1596 0.0103 142TYR HN13182 4.344 7.662 7.898 -0.3354 0.5352 0.6466 142TYR CA13183 4.538 7.579 7.892 0.4466 -0.1220 -0.3584 142TYR HA13184 4.585 7.545 7.983 0.7490 -2.4085 -1.3053 142TYR CB13185 4.491 7.457 7.818 0.1552 0.2337 -0.5507 142TYR HB113186 4.571 7.380 7.817 -0.9675 -0.9681 -1.0810 142TYR HB213187 4.446 7.477 7.718 -0.5173 -2.3859 -0.8513 142TYR CG13188 4.376 7.394 7.893 0.9261 0.0361 0.3039 142TYR CD113189 4.400 7.297 7.994 0.3726 0.0496 0.2743 142TYR HD113190 4.501 7.274 8.025 1.3477 2.2839 -1.0389 142TYR CE113191 4.294 7.222 8.053 -0.5664 -0.0446 0.5324 142TYR HE113192 4.311 7.146 8.128 -1.3566 0.5369 1.3351 142TYR CZ13193 4.165 7.258 8.020 -0.0800 -0.8543 -0.4534 142TYR OH13194 4.059 7.179 8.067 -0.7945 0.5113 0.0267 142TYR HH13195 3.977 7.216 8.032 -2.2262 -3.0555 -0.8151 142TYR CD213196 4.240 7.430 7.876 -0.1557 0.6475 -0.4797 142TYR HD213197 4.219 7.511 7.807 -2.1886 0.8877 0.3590 142TYR CE213198 4.133 7.358 7.927 -0.2361 0.0650 -0.1228 142TYR HE213199 4.029 7.388 7.915 -0.3495 1.6424 3.4708 142TYR C13200 4.651 7.642 7.805 0.2142 0.3444 0.5366 142TYR O13201 4.770 7.610 7.814 -0.6062 0.5612 0.0671 143TYR N13202 4.616 7.728 7.716 -0.2391 -0.2773 0.9718 143TYR HN13203 4.520 7.724 7.692 -0.8054 -0.0167 2.9708 143TYR CA13204 4.718 7.785 7.628 -0.1682 -0.5309 -0.4460 143TYR HA13205 4.789 7.712 7.593 -0.2341 -0.7915 -0.0405 143TYR CB13206 4.655 7.873 7.510 0.4395 0.5073 -0.0881 143TYR HB113207 4.580 7.938 7.560 0.5180 0.6486 -0.1534 143TYR HB213208 4.598 7.809 7.440 -0.7753 0.8330 0.5778 143TYR CG13209 4.743 7.965 7.427 -0.4119 -0.1164 -0.4506 143TYR CD113210 4.838 7.917 7.338 0.2848 0.6175 -0.0212 143TYR HD113211 4.845 7.809 7.325 -0.9802 0.4971 0.2226 143TYR CE113212 4.924 8.012 7.277 0.7249 -0.2225 -0.2378 143TYR HE113213 4.990 7.977 7.199 0.9992 0.8068 -0.4727 143TYR CZ13214 4.913 8.146 7.301 -1.0527 -0.2430 -0.6721 143TYR OH13215 5.007 8.237 7.239 -0.5757 -0.3959 0.3210 143TYR HH13216 5.066 8.184 7.185 -0.1877 1.3078 -1.0021 143TYR CD213217 4.733 8.102 7.449 0.1206 0.2205 -0.1563 143TYR HD213218 4.667 8.145 7.524 -0.8917 -1.3326 -0.1093 143TYR CE213219 4.817 8.194 7.380 -0.4048 0.3513 0.3919 143TYR HE213220 4.825 8.297 7.412 -2.8791 0.8811 -0.4985 143TYR C13221 4.814 7.875 7.702 -0.5117 -0.0995 -0.8181 143TYR O13222 4.938 7.871 7.688 0.8750 -0.2140 -0.0168 144ASN N13223 4.762 7.959 7.795 0.3065 -0.6432 0.9200 144ASN HN13224 4.663 7.961 7.807 0.2938 0.8788 0.7654 144ASN CA13225 4.836 8.050 7.885 0.1841 0.5681 -0.3552 144ASN HA13226 4.916 8.104 7.836 0.3522 -1.4659 -2.5391 144ASN CB13227 4.744 8.157 7.942 0.2322 -0.0620 0.3427 144ASN HB113228 4.807 8.216 8.012 0.6084 1.5469 -1.2869 144ASN HB213229 4.661 8.111 8.001 -0.7443 0.3375 -0.6756 144ASN CG13230 4.687 8.248 7.836 -0.0252 0.1220 0.4500 144ASN OD113231 4.749 8.292 7.738 -0.5446 -0.0083 -0.2394 144ASN ND213232 4.563 8.295 7.853 0.3721 -0.6719 -0.3823 144ASN HD2113233 4.516 8.271 7.938 -2.4688 -0.8749 -1.8802 144ASN HD2213234 4.530 8.351 7.778 -1.3143 2.2568 2.2957 144ASN C13235 4.913 7.980 7.999 0.7137 1.0640 -0.1056 144ASN O13236 5.008 8.028 8.056 0.2548 0.0993 0.3321 145SER N13237 4.863 7.864 8.042 -0.7405 0.2099 -0.2442 145SER HN13238 4.781 7.821 8.005 -0.6908 0.2853 -0.4407 145SER CA13239 4.944 7.784 8.129 -1.0073 -0.3828 -0.0323 145SER HA13240 4.993 7.848 8.200 -1.5064 -1.5584 1.4235 145SER CB13241 4.876 7.701 8.230 -0.7860 0.0685 0.1896 145SER HB113242 4.838 7.768 8.309 1.5027 0.0944 1.3380 145SER HB213243 4.943 7.631 8.284 -1.0737 0.9288 1.6958 145SER OG13244 4.759 7.641 8.175 -0.2191 -0.3598 -0.1415 145SER HG113245 4.692 7.704 8.146 -0.8215 0.6625 3.0494 145SER C13246 5.055 7.709 8.060 0.0923 0.3158 -0.0581 145SER O13247 5.166 7.693 8.107 -0.4785 -0.3280 -0.2453 146LEU N13248 5.037 7.674 7.937 0.4238 -0.5470 -0.2754 146LEU HN13249 4.952 7.674 7.885 0.5150 -1.1368 -0.4304 146LEU CA13250 5.124 7.578 7.875 0.4048 -0.0426 0.4784 146LEU HA13251 5.202 7.550 7.944 0.1999 0.6131 0.9885 146LEU CB13252 5.042 7.454 7.834 0.4869 0.1001 0.4957 146LEU HB113253 5.116 7.379 7.796 -1.2195 -1.7758 0.7131 146LEU HB213254 4.973 7.494 7.757 0.0536 -1.5589 -0.0363 146LEU CG13255 4.953 7.383 7.934 0.1568 -0.8584 0.9850 146LEU HG13256 4.886 7.462 7.974 -0.8247 -0.3661 -1.4265 146LEU CD113257 4.863 7.280 7.861 0.0366 0.0902 0.8263 146LEU HD1113258 4.813 7.336 7.779 -2.6151 1.5210 3.2610 146LEU HD1213259 4.791 7.236 7.933 -0.3667 -1.0751 -0.2484 146LEU HD1313260 4.903 7.188 7.813 -2.5330 -0.4698 -0.4281 146LEU CD213261 5.033 7.326 8.049 -0.0275 0.0366 -0.3116 146LEU HD2113262 5.113 7.401 8.066 0.3816 -0.7796 1.6241 146LEU HD2213263 5.083 7.229 8.034 0.0942 0.1020 -0.3286 146LEU HD2313264 4.979 7.315 8.146 0.4827 -2.6160 -0.2759 146LEU C13265 5.194 7.632 7.750 -0.3968 0.1269 -0.0173 146LEU O13266 5.137 7.634 7.642 -0.5515 -0.1079 -0.8923 147GLY N13267 5.324 7.674 7.763 0.4471 0.1869 0.3504 147GLY HN13268 5.375 7.669 7.849 0.6498 -1.6043 0.1660 147GLY CA13269 5.417 7.723 7.656 -0.3948 0.2391 0.1912 147GLY HA113270 5.435 7.649 7.580 -0.8498 -0.1084 0.4214 147GLY HA213271 5.502 7.767 7.706 -0.6039 -1.0855 1.7981 147GLY C13272 5.372 7.842 7.590 0.0434 0.3601 -0.1352 147GLY O13273 5.367 7.945 7.650 0.4164 0.2453 -0.2276 148GLY N13274 5.328 7.823 7.463 0.0419 0.1823 0.0521 148GLY HN13275 5.334 7.732 7.422 -0.5249 0.7659 -1.4066 148GLY CA13276 5.234 7.910 7.395 -0.3611 -0.2297 0.7128 148GLY HA113277 5.234 8.003 7.451 0.9598 0.6455 -0.6466 148GLY HA213278 5.146 7.848 7.392 0.0116 -0.7818 0.9545 148GLY C13279 5.277 7.956 7.261 0.7269 0.7123 0.7601 148GLY O13280 5.215 8.032 7.187 -0.0526 1.1246 -0.5226 149GLY N13281 5.393 7.903 7.215 -0.2573 0.8759 -0.9597 149GLY HN13282 5.435 7.837 7.277 -0.9368 0.0469 -1.3554 149GLY CA13283 5.441 7.914 7.078 0.0437 -0.2290 -0.0715 149GLY HA113284 5.364 7.921 7.003 -2.1826 -1.9116 1.9053 149GLY HA213285 5.497 7.823 7.062 -0.8147 -0.9333 0.8069 149GLY C13286 5.542 8.027 7.057 0.4321 0.4018 -0.2716 149GLY O13287 5.606 8.024 6.951 0.2782 -0.0446 0.5033 150ALA N13288 5.570 8.123 7.150 -0.5671 -0.0600 -0.5986 150ALA HN13289 5.525 8.123 7.238 1.2058 1.3264 0.3678 150ALA CA13290 5.665 8.228 7.131 0.2226 0.1709 0.0083 150ALA HA13291 5.659 8.260 7.028 0.7275 1.2200 0.2941 150ALA CB13292 5.626 8.358 7.198 -0.5732 0.4164 -0.1121 150ALA HB113293 5.614 8.352 7.308 -1.1276 2.4036 -0.0268 150ALA HB213294 5.524 8.385 7.163 -0.3974 0.8780 -0.2888 150ALA HB313295 5.706 8.434 7.181 -0.4661 -0.0826 -2.1195 150ALA C13296 5.810 8.188 7.169 0.5020 0.7792 -0.3690 150ALA O13297 5.835 8.083 7.225 0.7409 0.1063 -0.1134 151ASN N13298 5.914 8.267 7.130 0.4400 -0.1965 -0.0143 151ASN HN13299 5.898 8.359 7.098 2.2691 1.0531 2.2843 151ASN CA13300 6.055 8.241 7.136 0.4089 -0.0692 -0.6467 151ASN HA13301 6.068 8.146 7.185 0.0874 0.9917 1.6050 151ASN CB13302 6.107 8.229 6.995 -0.6675 -0.4587 0.4244 151ASN HB113303 6.213 8.199 7.009 -1.2342 -2.5671 0.5268 151ASN HB213304 6.094 8.325 6.941 -1.1411 -1.1157 -0.6636 151ASN CG13305 6.045 8.119 6.911 0.8099 0.6832 -0.5375 151ASN OD113306 5.991 8.137 6.801 0.2037 -0.0950 0.3287 151ASN ND213307 6.073 7.995 6.962 0.3984 0.3811 -0.0363 151ASN HD2113308 6.034 7.926 6.901 1.8896 0.4307 -1.1243 151ASN HD2213309 6.111 7.980 7.053 0.1268 2.3580 0.4594 151ASN C13310 6.129 8.336 7.234 0.1334 -0.2357 0.2043 151ASN O13311 6.110 8.459 7.230 -0.1670 0.6123 0.5235 152MET N13312 6.207 8.276 7.323 -0.4261 -0.3466 -1.3347 152MET HN13313 6.207 8.176 7.330 0.9449 -0.2312 1.7056 152MET CA13314 6.291 8.361 7.409 1.1208 -0.7720 0.4035 152MET HA13315 6.326 8.447 7.355 -1.4714 -0.5892 -1.1464 152MET CB13316 6.205 8.414 7.526 0.1802 -0.0439 -0.1994 152MET HB113317 6.108 8.442 7.480 0.4300 -1.1379 -1.4341 152MET HB213318 6.253 8.501 7.576 -3.0773 0.5954 2.1260 152MET CG13319 6.182 8.317 7.653 -0.2503 -0.4969 0.3939 152MET HG113320 6.125 8.365 7.736 -0.1870 2.7363 -1.2697 152MET HG213321 6.282 8.296 7.696 0.4570 -0.8539 -1.3436 152MET SD13322 6.106 8.153 7.619 0.0359 0.0317 0.2220 152MET CE13323 5.932 8.199 7.608 -0.1678 -0.2333 -0.3467 152MET HE113324 5.890 8.217 7.709 0.8005 -1.0318 0.2207 152MET HE213325 5.873 8.115 7.566 0.8815 -1.8294 1.2560 152MET HE313326 5.928 8.290 7.544 1.0057 -0.5938 -0.9578 152MET C13327 6.402 8.265 7.453 -0.5478 -0.3212 0.0790 152MET O13328 6.390 8.144 7.449 0.1357 -0.2980 0.2699 153VAL N13329 6.521 8.321 7.488 0.3024 0.3610 -0.5857 153VAL HN13330 6.527 8.420 7.494 -2.2256 0.5272 0.2330 153VAL CA13331 6.637 8.240 7.511 0.4780 0.0352 -0.3428 153VAL HA13332 6.625 8.164 7.435 1.5045 0.1956 -0.6702 153VAL CB13333 6.757 8.327 7.479 -0.0296 -0.4177 0.0158 153VAL HB13334 6.758 8.411 7.552 -0.4892 0.1784 -0.6439 153VAL CG113335 6.892 8.257 7.492 -0.0183 0.3270 0.0710 153VAL HG1113336 6.909 8.223 7.597 0.0594 -0.2879 -0.1366 153VAL HG1213337 6.974 8.331 7.480 -0.8110 1.4587 1.3497 153VAL HG1313338 6.901 8.162 7.434 0.2635 0.8165 -0.6976 153VAL CG213339 6.759 8.399 7.346 0.0431 -0.0436 0.1873 153VAL HG2113340 6.738 8.328 7.263 -1.6501 0.2310 0.3445 153VAL HG2213341 6.853 8.447 7.311 -0.8237 0.4241 -1.6095 153VAL HG2313342 6.684 8.480 7.342 -0.0521 -0.1618 -1.1973 153VAL C13343 6.653 8.183 7.650 -0.3250 0.1728 -0.0078 153VAL O13344 6.643 8.254 7.749 -0.0129 0.1757 -0.2822 154ALA N13345 6.666 8.052 7.656 -0.6512 0.9677 0.2497 154ALA HN13346 6.683 7.995 7.576 2.7964 -0.0254 1.5075 154ALA CA13347 6.682 7.975 7.778 0.4828 -0.2780 -1.2915 154ALA HA13348 6.595 8.001 7.837 -0.2089 -1.4019 -1.7800 154ALA CB13349 6.674 7.821 7.751 0.1567 -0.3864 0.2825 154ALA HB113350 6.662 7.759 7.842 2.5191 0.2733 1.1326 154ALA HB213351 6.773 7.786 7.715 -0.2124 -1.7034 0.4976 154ALA HB313352 6.593 7.792 7.682 -0.7132 -0.3948 1.2801 154ALA C13353 6.800 8.003 7.872 0.5489 -0.6560 -0.3389 154ALA O13354 6.906 8.019 7.820 -0.3936 -0.3961 0.1338 155PRO N13355 6.782 8.012 8.008 -0.2839 -0.2042 0.4745 155PRO CD13356 6.654 8.005 8.073 0.3129 -0.4119 -0.1577 155PRO HD113357 6.614 7.903 8.058 1.9957 -1.3494 1.2419 155PRO HD213358 6.592 8.086 8.029 0.8594 -0.0648 -0.3038 155PRO CA13359 6.890 8.029 8.103 0.1642 -0.2031 -0.4555 155PRO HA13360 6.909 8.134 8.089 0.1383 -0.1615 -0.1866 155PRO CB13361 6.826 8.000 8.237 -0.5409 -0.2140 -0.6635 155PRO HB113362 6.889 8.056 8.310 -0.0402 1.0024 -1.9719 155PRO HB213363 6.831 7.891 8.254 -1.6174 -0.5849 -2.4610 155PRO CG13364 6.683 8.046 8.223 -0.9230 0.1232 -0.1684 155PRO HG113365 6.617 7.984 8.288 1.2513 -3.2008 -0.9005 155PRO HG213366 6.675 8.156 8.237 2.1799 0.6670 -1.8577 155PRO C13367 7.005 7.943 8.074 0.3102 -0.3392 -0.1888 155PRO O13368 6.988 7.820 8.057 0.1813 0.0463 0.8441 156GLY N13369 7.124 8.001 8.062 -0.1440 0.4281 -0.2128 156GLY HN13370 7.134 8.101 8.062 3.1555 0.2143 -1.4378 156GLY CA13371 7.248 7.922 8.054 0.6979 0.1279 0.6338 156GLY HA113372 7.236 7.815 8.052 -1.2180 0.3092 -1.3894 156GLY HA213373 7.319 7.960 8.126 1.6389 0.6382 -0.5188 156GLY C13374 7.307 7.932 7.921 -0.5356 -0.3197 0.3512 156GLY O13375 7.397 7.852 7.889 -0.3734 0.1717 -0.0589 157TYR N13376 7.254 8.012 7.831 0.5255 -0.4587 -0.2544 157TYR HN13377 7.175 8.068 7.853 0.2840 -0.9047 0.0180 157TYR CA13378 7.310 8.025 7.691 0.5377 -0.3179 -0.8781 157TYR HA13379 7.412 7.990 7.687 -0.5585 -4.1726 0.5175 157TYR CB13380 7.225 7.955 7.585 0.4042 -0.0684 0.1675 157TYR HB113381 7.255 7.972 7.479 1.0176 -0.2907 0.3036 157TYR HB213382 7.119 7.988 7.587 0.0463 -0.6965 -2.9934 157TYR CG13383 7.221 7.808 7.608 0.1669 -0.1350 -0.3671 157TYR CD113384 7.339 7.732 7.589 0.1313 -0.0945 0.7090 157TYR HD113385 7.437 7.776 7.590 1.1863 -2.0861 4.0980 157TYR CE113386 7.349 7.591 7.591 0.3114 0.1100 -0.4584 157TYR HE113387 7.445 7.542 7.581 0.9606 0.9453 1.3661 157TYR CZ13388 7.224 7.528 7.599 -0.7084 -0.2851 -0.8032 157TYR OH13389 7.207 7.393 7.603 0.4139 0.2899 -0.2009 157TYR HH13390 7.123 7.380 7.558 0.2894 0.4962 -0.0247 157TYR CD213391 7.105 7.735 7.601 -0.1857 -0.7671 0.0498 157TYR HD213392 7.008 7.783 7.607 -0.4346 -1.1771 -0.5330 157TYR CE213393 7.102 7.595 7.600 0.0421 0.3555 -0.6259 157TYR HE213394 7.006 7.547 7.612 0.0325 -0.0596 -2.1586 157TYR C13395 7.318 8.173 7.656 0.6255 -0.1913 0.0955 157TYR O13396 7.245 8.257 7.707 0.1931 -0.1981 -0.1540 158SER N13397 7.410 8.214 7.569 0.5929 -0.2570 0.5106 158SER HN13398 7.474 8.164 7.511 1.5380 -1.2659 2.3398 158SER CA13399 7.436 8.357 7.550 -0.5189 0.0624 0.5035 158SER HA13400 7.391 8.414 7.630 -2.7611 0.2572 -0.8154 158SER CB13401 7.594 8.389 7.562 0.4567 0.1329 -0.4205 158SER HB113402 7.623 8.324 7.647 0.9711 1.1494 0.2070 158SER HB213403 7.612 8.497 7.583 3.1710 -0.4367 0.6992 158SER OG13404 7.667 8.340 7.451 0.0777 -0.0295 -0.3227 158SER HG113405 7.749 8.390 7.451 -0.8109 1.5320 -1.0161 158SER C13406 7.368 8.400 7.422 0.6812 -0.3042 0.4280 158SER O13407 7.329 8.320 7.342 -0.0030 0.4511 0.1900 159THR N13408 7.346 8.537 7.408 -0.6073 -0.0650 0.0454 159THR HN13409 7.353 8.594 7.490 -0.7491 0.8170 -0.5422 159THR CA13410 7.292 8.608 7.284 0.2581 -0.6221 0.5284 159THR HA13411 7.188 8.579 7.285 -0.0893 0.5296 -0.2560 159THR CB13412 7.280 8.763 7.292 0.5811 0.0261 -0.1227 159THR HB13413 7.379 8.813 7.294 0.1884 1.0332 3.8786 159THR OG113414 7.194 8.795 7.400 0.2715 0.4249 -0.5421 159THR HG113415 7.169 8.886 7.379 -0.3615 0.4009 0.0808 159THR CG213416 7.215 8.810 7.161 -0.9370 0.2646 0.0326 159THR HG2113417 7.286 8.792 7.078 1.2111 1.0119 1.6033 159THR HG2213418 7.189 8.917 7.175 0.4473 0.3268 3.1046 159THR HG2313419 7.114 8.770 7.138 -1.9923 3.1704 -0.7575 159THR C13420 7.353 8.563 7.152 0.5145 0.2891 0.1700 159THR O13421 7.289 8.518 7.060 -0.7474 0.6584 0.0591 160GLY N13422 7.483 8.572 7.145 -0.9460 0.1148 0.0112 160GLY HN13423 7.533 8.600 7.227 2.1668 -1.3800 -1.1877 160GLY CA13424 7.567 8.521 7.037 -0.2373 0.5092 0.1567 160GLY HA113425 7.669 8.543 7.063 -0.2165 0.7922 -0.1585 160GLY HA213426 7.540 8.575 6.948 2.3184 0.2215 -0.8822 160GLY C13427 7.550 8.373 7.009 -0.3242 0.0447 0.0091 160GLY O13428 7.529 8.332 6.895 -0.7224 0.2185 0.3108 161THR N13429 7.544 8.299 7.119 -0.1632 0.9113 0.4011 161THR HN13430 7.571 8.332 7.209 3.3563 0.4974 -0.3835 161THR CA13431 7.522 8.158 7.109 -0.7241 0.6348 -0.3521 161THR HA13432 7.589 8.127 7.031 0.1446 -0.8602 0.9303 161THR CB13433 7.550 8.084 7.241 -0.3167 -0.1408 -0.3315 161THR HB13434 7.529 8.160 7.319 3.5439 1.1748 -0.3367 161THR OG113435 7.689 8.058 7.267 -0.0192 -0.1761 0.1342 161THR HG113436 7.684 8.039 7.361 -3.7351 -0.2468 0.0971 161THR CG213437 7.469 7.955 7.263 -0.5724 -0.2897 -0.0572 161THR HG2113438 7.485 7.884 7.179 -0.8071 0.9722 -1.2182 161THR HG2213439 7.360 7.980 7.266 -0.7309 -0.5084 -2.0907 161THR HG2313440 7.506 7.901 7.352 -0.6865 -1.7888 -0.8815 161THR C13441 7.387 8.125 7.052 -0.2688 0.6370 0.5083 161THR O13442 7.369 8.042 6.963 -0.3617 0.2168 0.0360 162ALA N13443 7.286 8.201 7.098 0.2674 -0.6688 0.9550 162ALA HN13444 7.303 8.268 7.169 0.3299 1.0513 -0.5985 162ALA CA13445 7.149 8.200 7.046 -0.2881 -0.0963 0.2094 162ALA HA13446 7.111 8.100 7.055 0.8163 -0.5019 0.5251 162ALA CB13447 7.051 8.281 7.134 0.5586 0.3943 -0.1458 162ALA HB113448 6.946 8.254 7.107 0.9989 1.2094 -3.1306 162ALA HB213449 7.067 8.391 7.125 -0.5155 0.4246 -2.5953 162ALA HB313450 7.060 8.252 7.240 0.3057 -1.1468 -0.5206 162ALA C13451 7.130 8.229 6.901 0.5422 -0.3247 0.6894 162ALA O13452 7.063 8.153 6.828 0.3007 0.7768 0.2191 163VAL N13453 7.188 8.340 6.848 0.3732 0.4184 -0.2100 163VAL HN13454 7.242 8.404 6.901 0.2657 -1.7132 2.7411 163VAL CA13455 7.183 8.374 6.703 -0.1121 0.3132 0.6333 163VAL HA13456 7.082 8.358 6.669 0.3096 -2.1867 0.3259 163VAL CB13457 7.215 8.526 6.683 0.6869 -0.0871 0.0975 163VAL HB13458 7.168 8.579 6.769 3.6599 3.2009 -0.0853 163VAL CG113459 7.365 8.568 6.695 0.7609 0.0596 -0.4586 163VAL HG1113460 7.403 8.556 6.799 0.4611 -0.6683 -0.4304 163VAL HG1213461 7.375 8.677 6.678 -1.0416 -0.1315 -3.4354 163VAL HG1313462 7.427 8.505 6.627 1.1371 -2.0639 1.7011 163VAL CG213463 7.156 8.576 6.549 -0.9527 -0.4995 0.1478 163VAL HG2113464 7.169 8.686 6.540 1.3925 -0.9029 -3.8118 163VAL HG2213465 7.052 8.537 6.535 0.1858 -2.8366 -2.7689 163VAL HG2313466 7.220 8.532 6.470 -1.0822 1.1550 -0.9329 163VAL C13467 7.274 8.275 6.622 -0.0937 -0.1111 -0.1973 163VAL O13468 7.241 8.226 6.511 -0.2581 0.1589 -0.0579 164GLY N13469 7.385 8.233 6.677 0.0061 0.1762 -0.4809 164GLY HN13470 7.417 8.272 6.763 2.7188 -0.2483 -1.1880 164GLY CA13471 7.461 8.112 6.632 0.6261 0.5258 0.4014 164GLY HA113472 7.520 8.078 6.716 -0.6083 -1.2299 0.6062 164GLY HA213473 7.522 8.137 6.546 -2.5144 0.5075 -1.9882 164GLY C13474 7.386 7.990 6.595 -0.2507 0.0432 -0.6948 164GLY O13475 7.381 7.934 6.484 0.4021 0.2709 0.1688 165ALA N13476 7.304 7.934 6.697 -0.0374 -0.8036 -0.0969 165ALA HN13477 7.310 7.976 6.787 -1.4042 -0.5174 -0.1176 165ALA CA13478 7.218 7.817 6.693 -0.4420 -0.8360 -0.5590 165ALA HA13479 7.276 7.726 6.696 -2.7850 -2.4131 1.9712 165ALA CB13480 7.143 7.809 6.824 -0.7819 -0.6910 0.3434 165ALA HB113481 7.094 7.709 6.815 -0.2252 -0.9581 0.2440 165ALA HB213482 7.077 7.898 6.827 -1.3764 -1.1448 1.8386 165ALA HB313483 7.213 7.810 6.910 -0.0910 -1.1397 -0.2112 165ALA C13484 7.124 7.833 6.574 0.0419 -0.1157 -0.9004 165ALA O13485 7.119 7.749 6.484 -0.4615 0.4911 0.1738 166GLU N13486 7.053 7.945 6.569 -0.6256 -0.0802 0.8019 166GLU HN13487 7.061 8.019 6.636 -1.6489 0.9333 -0.1623 166GLU CA13488 6.953 7.968 6.470 -0.2664 -0.1402 0.0976 166GLU HA13489 6.886 7.884 6.457 -2.6464 1.8734 -1.5325 166GLU CB13490 6.883 8.098 6.522 -0.5613 0.0708 0.5629 166GLU HB113491 6.812 8.136 6.445 2.1103 1.9645 -1.1224 166GLU HB213492 6.961 8.175 6.532 -1.4222 1.6326 -3.0283 166GLU CG13493 6.802 8.070 6.644 -0.8703 -0.2988 -0.5153 166GLU HG113494 6.771 8.173 6.672 0.9040 0.1738 -0.1560 166GLU HG213495 6.862 8.034 6.731 0.1219 -0.7272 -1.3579 166GLU CD13496 6.675 7.979 6.631 0.3905 1.0959 -0.0945 166GLU OE113497 6.603 7.977 6.528 0.1763 -0.3762 -0.2434 166GLU OE213498 6.654 7.904 6.730 0.0530 -0.3703 0.2559 166GLU C13499 7.006 7.997 6.328 0.7811 0.5353 0.5543 166GLU O13500 6.940 7.960 6.228 -0.7647 -0.1379 0.1839 167ILE N13501 7.125 8.060 6.310 -0.1191 -0.5413 0.4458 167ILE HN13502 7.181 8.095 6.385 3.4584 -2.7126 -0.9424 167ILE CA13503 7.192 8.067 6.180 -0.1292 0.3942 0.9262 167ILE HA13504 7.126 8.120 6.113 1.9260 2.3429 0.3522 167ILE CB13505 7.325 8.135 6.179 -1.1417 -0.3122 -0.3363 167ILE HB13506 7.380 8.092 6.266 -0.8386 -0.7826 -0.7543 167ILE CG213507 7.422 8.094 6.057 1.1615 0.5224 0.1986 167ILE HG2113508 7.448 7.986 6.062 0.0921 0.2759 0.7561 167ILE HG2213509 7.513 8.157 6.059 0.0256 2.2118 0.6608 167ILE HG2313510 7.378 8.109 5.955 -1.3013 -0.9426 0.9544 167ILE CG113511 7.316 8.297 6.200 -0.3147 0.5207 -0.2579 167ILE HG1113512 7.222 8.314 6.256 -0.3448 -0.0665 -0.1169 167ILE HG1213513 7.314 8.335 6.096 1.6353 0.1291 -0.4869 167ILE CD13514 7.444 8.346 6.262 0.1360 0.5630 -0.0324 167ILE HD113515 7.430 8.453 6.291 -0.4633 0.3524 0.4849 167ILE HD213516 7.522 8.331 6.184 0.0997 3.5103 -0.7834 167ILE HD313517 7.455 8.295 6.360 -3.6342 4.3266 2.7006 167ILE C13518 7.205 7.928 6.118 0.1087 0.2555 0.7222 167ILE O13519 7.173 7.904 6.001 0.3165 -0.0765 0.1736 168ILE N13520 7.248 7.826 6.200 -0.1739 0.0548 0.3718 168ILE HN13521 7.270 7.842 6.295 0.9908 -1.3885 0.3948 168ILE CA13522 7.288 7.700 6.138 0.3038 0.2646 0.4815 168ILE HA13523 7.318 7.714 6.035 -0.7969 -0.4651 0.0312 168ILE CB13524 7.407 7.631 6.195 0.4482 -0.8826 -0.1735 168ILE HB13525 7.487 7.708 6.199 1.1840 -1.6630 0.4903 168ILE CG213526 7.400 7.598 6.346 1.3496 1.1258 -0.2021 168ILE HG2113527 7.369 7.690 6.402 -2.1041 0.9952 -1.6626 168ILE HG2213528 7.495 7.561 6.391 0.7888 1.4168 1.2918 168ILE HG2313529 7.310 7.534 6.361 2.2810 0.0418 1.0345 168ILE CG113530 7.459 7.511 6.109 -0.1750 0.5783 0.3599 168ILE HG1113531 7.489 7.552 6.010 1.3888 2.4138 1.5090 168ILE HG1213532 7.376 7.437 6.110 -0.5886 0.8910 4.2855 168ILE CD13533 7.591 7.448 6.153 -0.2835 -0.0030 -0.3899 168ILE HD113534 7.625 7.357 6.098 0.2417 1.5736 -2.8254 168ILE HD213535 7.578 7.413 6.257 -2.0515 2.1167 0.1728 168ILE HD313536 7.681 7.511 6.162 1.8191 -2.8633 0.1100 168ILE C13537 7.162 7.608 6.133 -0.9844 -0.4875 1.1405 168ILE O13538 7.136 7.533 6.039 -0.8392 0.7597 0.0221 169GLY N13539 7.065 7.625 6.226 0.1749 -0.5706 0.3786 169GLY HN13540 7.071 7.697 6.294 -1.5572 0.9629 -0.9790 169GLY CA13541 6.940 7.562 6.215 0.7643 0.2973 0.3391 169GLY HA113542 6.881 7.588 6.302 1.4276 -1.4792 1.3826 169GLY HA213543 6.968 7.457 6.214 1.9211 0.5962 -0.2878 169GLY C13544 6.858 7.592 6.090 0.1142 0.4449 0.4547 169GLY O13545 6.825 7.501 6.016 -0.0225 0.5192 0.1319 170THR N13546 6.840 7.721 6.057 -0.2157 0.3178 0.5120 170THR HN13547 6.857 7.797 6.118 0.6363 0.5001 0.0725 170THR CA13548 6.770 7.760 5.926 0.0269 0.1298 -0.0329 170THR HA13549 6.678 7.704 5.933 -1.0316 1.8664 0.5478 170THR CB13550 6.754 7.910 5.930 0.4219 -0.6886 -0.9975 170THR HB13551 6.851 7.957 5.902 -0.5917 1.4130 -1.2002 170THR OG113552 6.718 7.965 6.060 -0.5961 0.1686 0.4486 170THR HG113553 6.801 7.982 6.107 -0.4251 -0.7040 0.4891 170THR CG213554 6.653 7.949 5.827 -0.2425 -0.5818 -0.8320 170THR HG2113555 6.562 7.890 5.853 0.1542 0.4600 3.7479 170THR HG2213556 6.684 7.909 5.728 1.0576 0.2072 -0.7674 170THR HG2313557 6.633 8.058 5.833 -1.4869 -0.8469 0.2881 170THR C13558 6.860 7.719 5.809 0.8829 -0.6144 -0.5957 170THR O13559 6.803 7.696 5.703 -0.4401 -0.9179 0.1290 171PHE N13560 6.996 7.720 5.820 0.5279 -0.3626 -0.1337 171PHE HN13561 7.037 7.729 5.911 -0.1496 0.4359 0.1082 171PHE CA13562 7.078 7.701 5.711 -0.0817 -0.6031 0.2128 171PHE HA13563 7.054 7.766 5.628 1.4288 1.1260 1.0652 171PHE CB13564 7.228 7.722 5.755 0.4629 0.5787 0.4634 171PHE HB113565 7.245 7.684 5.858 2.9998 0.9677 0.2406 171PHE HB213566 7.245 7.830 5.777 -0.2229 0.5249 1.3276 171PHE CG13567 7.334 7.661 5.664 0.6968 -0.3759 0.8304 171PHE CD113568 7.387 7.743 5.558 0.3279 0.3144 -0.1180 171PHE HD113569 7.345 7.842 5.546 0.4054 0.3578 -0.0316 171PHE CE113570 7.489 7.701 5.474 -0.2090 -0.4049 0.2261 171PHE HE113571 7.522 7.763 5.392 1.2076 1.4572 2.0921 171PHE CZ13572 7.541 7.566 5.491 0.1323 -0.7120 -0.0795 171PHE HZ13573 7.607 7.540 5.410 1.0031 -0.4052 0.5072 171PHE CD213574 7.390 7.536 5.680 -0.0373 0.4493 -0.2452 171PHE HD213575 7.370 7.480 5.770 -0.8475 -1.4422 -1.5282 171PHE CE213576 7.489 7.488 5.592 0.0278 -0.0265 -0.5107 171PHE HE213577 7.541 7.396 5.612 -0.5191 -0.0069 1.1073 171PHE C13578 7.063 7.554 5.659 -0.2642 0.2751 0.4248 171PHE O13579 7.053 7.523 5.540 0.4458 0.0372 0.8175 172VAL N13580 7.056 7.455 5.756 -0.3881 -0.4684 -0.2390 172VAL HN13581 7.049 7.480 5.852 0.0933 0.2219 -0.3712 172VAL CA13582 7.031 7.321 5.723 0.1449 0.1312 0.1701 172VAL HA13583 7.109 7.285 5.657 -0.3859 -1.9258 0.5940 172VAL CB13584 7.040 7.226 5.843 -0.1023 0.6216 -0.6131 172VAL HB13585 6.988 7.264 5.933 0.1453 0.6778 -0.4917 172VAL CG113586 6.980 7.083 5.818 -0.1187 -0.0964 -0.4845 172VAL HG1113587 6.873 7.081 5.787 -0.2847 1.5844 -0.1369 172VAL HG1213588 7.004 7.021 5.907 0.5580 0.0885 -0.5310 172VAL HG1313589 7.037 7.032 5.738 -2.2728 -0.9204 -1.5808 172VAL CG213590 7.190 7.222 5.887 0.8739 0.4491 -0.1657 172VAL HG2113591 7.224 7.319 5.931 2.3728 1.0815 -2.5607 172VAL HG2213592 7.246 7.201 5.794 0.1516 -0.4288 -0.4215 172VAL HG2313593 7.208 7.143 5.963 0.8310 0.8212 0.2367 172VAL C13594 6.900 7.295 5.650 0.4048 0.9104 0.2577 172VAL O13595 6.895 7.233 5.543 1.0496 -0.0376 0.1346 173LEU N13596 6.791 7.360 5.698 0.2043 -0.3343 0.4241 173LEU HN13597 6.799 7.390 5.792 0.0512 -1.7238 0.9135 173LEU CA13598 6.661 7.372 5.634 -0.1858 0.0876 -0.0567 173LEU HA13599 6.635 7.268 5.621 -1.5550 0.3669 0.3187 173LEU CB13600 6.565 7.446 5.730 -0.6943 -0.2892 0.4890 173LEU HB113601 6.610 7.546 5.751 -0.2921 -0.0099 -1.5042 173LEU HB213602 6.563 7.395 5.828 -0.4531 -0.1774 0.5557 173LEU CG13603 6.424 7.470 5.678 0.5747 0.4367 0.6874 173LEU HG13604 6.431 7.532 5.586 -1.4270 1.7495 1.3440 173LEU CD113605 6.352 7.344 5.639 -0.4641 -0.3261 -0.2509 173LEU HD1113606 6.242 7.360 5.640 -0.1116 2.7114 -0.9373 173LEU HD1213607 6.362 7.267 5.718 0.2421 1.9840 2.0441 173LEU HD1313608 6.389 7.318 5.537 1.0152 -1.3170 0.5006 173LEU CD213609 6.338 7.559 5.765 -0.4036 -0.9985 0.1079 173LEU HD2113610 6.230 7.536 5.759 -1.1944 2.1084 0.7359 173LEU HD2213611 6.355 7.665 5.733 0.2735 -1.7088 -2.0744 173LEU HD2313612 6.370 7.544 5.870 -0.4194 -1.4886 0.0440 173LEU C13613 6.662 7.432 5.496 0.1088 1.0980 0.4214 173LEU O13614 6.611 7.376 5.403 0.7053 0.3558 -0.6444 174VAL N13615 6.720 7.554 5.474 -0.5134 0.0018 -0.2943 174VAL HN13616 6.759 7.612 5.545 -2.7707 -0.3474 1.3151 174VAL CA13617 6.717 7.623 5.344 -0.4788 0.1021 -0.0412 174VAL HA13618 6.619 7.601 5.305 -0.4281 -3.8519 1.6068 174VAL CB13619 6.746 7.767 5.356 -0.4685 0.1076 0.6467 174VAL HB13620 6.822 7.783 5.435 -1.8469 0.2862 1.9844 174VAL CG113621 6.758 7.846 5.224 0.0922 -0.4088 -0.1589 174VAL HG1113622 6.724 7.950 5.247 -1.7486 -1.3956 2.0585 174VAL HG1213623 6.701 7.792 5.146 2.0756 -1.0751 -1.1940 174VAL HG1313624 6.860 7.844 5.180 0.6776 0.2986 1.0954 174VAL CG213625 6.618 7.822 5.423 0.0661 0.2410 -0.2643 174VAL HG2113626 6.593 7.778 5.522 -0.8573 0.9708 -0.1590 174VAL HG2213627 6.527 7.803 5.362 -1.1870 0.2714 1.5298 174VAL HG2313628 6.637 7.930 5.439 1.9088 -0.4504 3.2519 174VAL C13629 6.812 7.554 5.246 -0.4170 0.2808 -0.7156 174VAL O13630 6.791 7.549 5.123 -0.1403 0.1894 -0.1542 175TYR N13631 6.921 7.486 5.294 -0.3147 -0.3341 0.7462 175TYR HN13632 6.956 7.496 5.387 3.0984 -2.5309 -0.1072 175TYR CA13633 7.011 7.395 5.214 -0.3276 -0.5719 0.0373 175TYR HA13634 7.043 7.443 5.123 -0.8311 -2.6368 -1.2998 175TYR CB13635 7.122 7.337 5.305 -0.0208 0.4447 0.2143 175TYR HB113636 7.078 7.275 5.386 -1.7997 1.3886 0.0268 175TYR HB213637 7.176 7.425 5.348 0.1890 1.0625 -1.2493 175TYR CG13638 7.233 7.257 5.237 0.8016 -0.2900 0.2732 175TYR CD113639 7.260 7.265 5.096 0.5388 -0.0382 0.3642 175TYR HD113640 7.200 7.331 5.035 -1.5616 -1.7521 0.4631 175TYR CE113641 7.367 7.195 5.036 -0.2436 -0.1048 -0.4130 175TYR HE113642 7.388 7.206 4.930 1.8334 -2.1499 -0.3093 175TYR CZ13643 7.438 7.115 5.123 -0.8329 0.7342 1.0265 175TYR OH13644 7.555 7.042 5.075 0.1080 -0.0786 -0.3642 175TYR HH13645 7.554 7.052 4.979 2.5311 0.6799 -0.3732 175TYR CD213646 7.316 7.181 5.316 -0.0190 0.2706 0.2466 175TYR HD213647 7.311 7.182 5.424 -0.4423 -0.4785 0.2419 175TYR CE213648 7.417 7.112 5.257 -0.1485 0.0987 -1.0168 175TYR HE213649 7.468 7.042 5.321 0.1470 1.4099 0.2474 175TYR C13650 6.916 7.286 5.155 0.5668 0.3548 -0.5201 175TYR O13651 6.924 7.247 5.038 -0.4690 -0.1463 0.6883 176THR N13652 6.826 7.224 5.245 -0.4534 0.4857 -0.3846 176THR HN13653 6.830 7.253 5.340 2.6131 0.2026 -0.3316 176THR CA13654 6.737 7.115 5.192 -0.2223 -0.2421 0.4791 176THR HA13655 6.799 7.046 5.136 -1.3489 0.2181 -1.4564 176THR CB13656 6.677 7.027 5.307 0.3420 0.1962 -0.0256 176THR HB13657 6.599 7.081 5.365 0.2891 0.9420 -0.7822 176THR OG113658 6.766 6.985 5.409 -0.1015 0.4882 1.3235 176THR HG113659 6.814 7.060 5.443 -1.8484 1.0369 2.7893 176THR CG213660 6.612 6.900 5.247 -0.3222 -0.2621 1.0601 176THR HG2113661 6.582 6.831 5.329 0.9655 0.4188 2.1424 176THR HG2213662 6.686 6.850 5.180 2.1428 2.0919 1.8439 176THR HG2313663 6.512 6.915 5.202 -0.5814 -1.3692 1.2466 176THR C13664 6.629 7.166 5.103 -0.0650 0.0216 -0.3996 176THR O13665 6.600 7.108 4.998 -0.4178 0.6946 -0.0203 177VAL N13666 6.571 7.284 5.142 0.9593 -0.8252 0.5332 177VAL HN13667 6.574 7.323 5.234 0.0861 0.6283 -0.0201 177VAL CA13668 6.483 7.360 5.048 0.6128 -0.8346 0.1367 177VAL HA13669 6.394 7.300 5.036 -0.3982 0.8346 -1.3355 177VAL CB13670 6.432 7.493 5.103 0.2371 -0.7473 0.0283 177VAL HB13671 6.516 7.558 5.137 -0.5835 0.4002 -0.0746 177VAL CG113672 6.343 7.570 5.005 0.5781 -0.0150 0.0772 177VAL HG1113673 6.397 7.590 4.910 1.6382 -1.1436 0.4070 177VAL HG1213674 6.320 7.673 5.042 -1.5429 -0.0199 -1.1228 177VAL HG1313675 6.250 7.518 4.976 0.3274 -0.1359 1.0597 177VAL CG213676 6.334 7.463 5.210 0.3753 0.7183 0.4495 177VAL HG2113677 6.365 7.376 5.271 -1.8445 -1.8796 -1.8110 177VAL HG2213678 6.234 7.430 5.174 -0.7299 1.8512 2.2822 177VAL HG2313679 6.323 7.553 5.275 2.3367 1.7351 -0.5333 177VAL C13680 6.524 7.375 4.902 0.1630 -0.0866 -0.6007 177VAL O13681 6.450 7.333 4.814 -1.1564 0.2171 0.4671 178PHE N13682 6.649 7.424 4.877 0.9623 0.0835 -0.3636 178PHE HN13683 6.702 7.468 4.948 -0.1548 -0.6171 0.9411 178PHE CA13684 6.726 7.420 4.750 0.6161 -0.3808 0.0776 178PHE HA13685 6.657 7.471 4.684 0.7550 -0.3415 -0.0366 178PHE CB13686 6.857 7.496 4.765 0.7718 0.5958 0.1258 178PHE HB113687 6.922 7.469 4.679 2.5892 -0.7892 1.8159 178PHE HB213688 6.915 7.467 4.855 -0.3767 -1.3437 0.3100 178PHE CG13689 6.834 7.642 4.755 -0.1488 -0.1996 -0.4883 178PHE CD113690 6.788 7.692 4.636 -0.2778 -0.1562 -0.0063 178PHE HD113691 6.764 7.623 4.556 -0.8813 1.7331 -1.5221 178PHE CE113692 6.757 7.826 4.627 -0.5483 0.1599 0.1874 178PHE HE113693 6.726 7.854 4.527 0.5183 1.5373 0.2270 178PHE CZ13694 6.784 7.907 4.736 -0.4363 0.6180 -0.0798 178PHE HZ13695 6.766 8.013 4.734 -1.1248 0.4975 -0.7031 178PHE CD213696 6.862 7.720 4.865 0.1456 0.0115 0.1381 178PHE HD213697 6.898 7.670 4.953 -1.5036 -2.5020 -0.4973 178PHE CE213698 6.842 7.857 4.849 -0.5811 -0.5284 -0.4890 178PHE HE213699 6.861 7.919 4.936 -1.5079 0.5362 -1.0239 178PHE C13700 6.744 7.285 4.698 0.1415 -0.8131 0.3614 178PHE O13701 6.708 7.256 4.584 -0.0780 -0.2759 -0.0271 179SER N13702 6.789 7.188 4.777 -0.0296 -0.1420 -0.2889 179SER HN13703 6.817 7.193 4.873 -2.6096 -0.8972 0.5886 179SER CA13704 6.814 7.057 4.726 -0.4863 -0.5906 0.5032 179SER HA13705 6.876 7.067 4.638 -1.1996 1.3260 0.1839 179SER CB13706 6.891 6.965 4.833 -0.5777 0.3310 -0.1297 179SER HB113707 6.906 6.873 4.774 -1.1118 0.6097 -0.7149 179SER HB213708 6.817 6.946 4.915 -0.1871 1.2773 0.4561 179SER OG13709 7.010 7.018 4.898 0.2861 -0.3575 -0.2983 179SER HG113710 6.987 7.090 4.958 0.3592 -0.0669 -0.6164 179SER C13711 6.688 6.981 4.687 0.0087 -0.3299 0.3728 179SER O13712 6.697 6.886 4.618 -0.0413 -0.5037 0.3395 180ALA N13713 6.571 7.013 4.739 -0.5651 0.3826 -0.4306 180ALA HN13714 6.571 7.086 4.807 -0.5905 -0.6567 0.7314 180ALA CA13715 6.447 6.948 4.713 0.7017 -0.5079 -0.4357 180ALA HA13716 6.454 6.841 4.723 -4.2982 -0.9383 1.6111 180ALA CB13717 6.360 6.994 4.824 -0.0537 0.0912 -0.2722 180ALA HB113718 6.352 7.104 4.833 -0.5423 0.0096 0.3606 180ALA HB213719 6.393 6.952 4.922 0.2276 -1.0764 -0.8469 180ALA HB313720 6.258 6.951 4.810 0.0849 -1.2594 2.1696 180ALA C13721 6.383 6.993 4.582 0.0178 -0.2178 0.0119 180ALA O13722 6.291 6.928 4.528 -0.5079 -0.4340 -0.1103 181THR N13723 6.425 7.108 4.530 0.5494 0.4148 0.1276 181THR HN13724 6.508 7.150 4.565 1.6271 -0.8765 -0.7823 181THR CA13725 6.370 7.160 4.406 -0.0587 0.7894 0.3435 181THR HA13726 6.263 7.164 4.423 -0.0613 -0.8602 0.9008 181THR CB13727 6.434 7.297 4.365 0.1732 0.0704 0.2220 181THR HB13728 6.388 7.318 4.266 0.1154 -4.0242 -0.7867 181THR OG113729 6.577 7.296 4.345 0.4752 0.0412 0.1380 181THR HG113730 6.615 7.269 4.429 -0.1089 1.5613 0.9237 181THR CG213731 6.397 7.400 4.472 0.4013 -0.0573 -0.0416 181THR HG2113732 6.291 7.417 4.499 0.5123 0.9524 -0.1922 181THR HG2213733 6.441 7.499 4.445 -0.7723 0.9593 1.6121 181THR HG2313734 6.447 7.373 4.567 -2.1310 -0.8753 1.1384 181THR C13735 6.375 7.073 4.282 1.0303 0.1285 -0.3286 181THR O13736 6.467 6.995 4.269 0.5498 0.1080 0.0848 182ASP N13737 6.274 7.084 4.190 0.3604 -0.0452 0.2272 182ASP HN13738 6.187 7.128 4.212 -0.0548 -0.4588 -0.5317 182ASP CA13739 6.290 7.031 4.059 0.2266 0.0056 -0.6668 182ASP HA13740 6.369 6.957 4.063 -1.5467 -2.0615 -1.3863 182ASP CB13741 6.151 6.954 4.043 0.3371 -0.1834 -0.3236 182ASP HB113742 6.067 7.024 4.062 0.9306 -0.0707 2.2591 182ASP HB213743 6.153 6.872 4.118 2.1723 0.4810 0.4215 182ASP CG13744 6.144 6.886 3.912 -0.4765 -0.4260 0.0782 182ASP OD113745 6.053 6.801 3.891 0.2739 -0.1856 0.1749 182ASP OD213746 6.235 6.902 3.825 -0.4525 -0.4938 -0.3887 182ASP C13747 6.303 7.152 3.958 0.0815 0.1908 0.2112 182ASP O13748 6.214 7.230 3.954 0.6254 -0.1977 0.1377 183PRO N13749 6.407 7.166 3.881 -0.6180 0.2474 0.0686 183PRO CD13750 6.515 7.066 3.884 0.4377 -0.4958 -0.5539 183PRO HD113751 6.469 6.966 3.897 1.2933 -1.0381 -1.5447 183PRO HD213752 6.579 7.088 3.973 0.0665 0.8537 -0.5964 183PRO CA13753 6.421 7.251 3.767 0.0388 0.5714 -0.1750 183PRO HA13754 6.395 7.348 3.808 0.3849 -1.6144 6.1830 183PRO CB13755 6.568 7.235 3.725 -0.3951 -0.1994 0.4108 183PRO HB113756 6.623 7.306 3.791 0.4834 -0.0380 -0.4785 183PRO HB213757 6.576 7.255 3.616 1.5117 0.3931 0.6281 183PRO CG13758 6.599 7.089 3.758 -0.2446 0.8095 0.3534 183PRO HG113759 6.558 7.017 3.684 0.4796 1.6243 -0.8813 183PRO HG213760 6.706 7.065 3.776 -0.3405 -0.2719 -0.3593 183PRO C13761 6.337 7.224 3.648 0.0017 0.2299 -0.1354 183PRO O13762 6.328 7.309 3.557 -0.1530 0.3427 -0.0824 184LYS N13763 6.276 7.107 3.630 0.2099 -0.0628 -0.2545 184LYS HN13764 6.284 7.047 3.709 -0.7868 -1.7589 -1.3793 184LYS CA13765 6.188 7.084 3.522 0.8852 0.1853 0.3653 184LYS HA13766 6.199 7.157 3.443 -1.7480 -1.2007 -1.4340 184LYS CB13767 6.215 6.944 3.456 -0.4310 0.4364 1.0320 184LYS HB113768 6.135 6.921 3.382 0.7382 -0.3814 -0.0171 184LYS HB213769 6.211 6.876 3.543 -4.1625 0.6187 1.1866 184LYS CG13770 6.353 6.944 3.384 0.3128 0.1362 0.1479 184LYS HG113771 6.430 6.954 3.464 0.3982 -1.0656 0.2362 184LYS HG213772 6.361 7.034 3.319 -2.5803 -1.0165 -2.0420 184LYS CD13773 6.382 6.818 3.309 -0.3452 -0.0010 -0.4656 184LYS HD113774 6.344 6.727 3.360 -0.9492 -0.2177 -1.2898 184LYS HD213775 6.491 6.801 3.293 -0.4605 -1.3246 0.0023 184LYS CE13776 6.303 6.825 3.178 0.5413 -0.4684 0.4302 184LYS HE113777 6.337 6.919 3.129 -0.1004 -0.0230 0.8275 184LYS HE213778 6.193 6.822 3.191 0.0549 -2.3743 -2.8564 184LYS NZ13779 6.340 6.719 3.092 -0.6333 0.6878 0.2244 184LYS HZ113780 6.377 6.638 3.145 -2.2880 -0.4792 -0.3126 184LYS HZ213781 6.412 6.756 3.027 -0.8740 2.6657 1.0405 184LYS HZ313782 6.262 6.678 3.036 -0.0925 0.8378 -0.6568 184LYS C13783 6.042 7.089 3.555 -0.8622 -0.3520 -0.1803 184LYS O13784 5.962 7.058 3.465 1.2479 0.1198 -0.4975 185ARG N13785 6.002 7.129 3.676 -0.2428 -0.2892 -0.1580 185ARG HN13786 6.075 7.143 3.742 -0.5699 -1.0243 0.3777 185ARG CA13787 5.859 7.145 3.722 -0.5972 -0.2018 -0.0883 185ARG HA13788 5.806 7.159 3.629 0.7452 0.5609 -0.7823 185ARG CB13789 5.807 7.017 3.783 0.4751 0.5527 -0.5822 185ARG HB113790 5.699 7.035 3.799 -0.0051 -2.7006 0.5317 185ARG HB213791 5.868 7.000 3.875 1.0572 -0.4098 -1.1349 185ARG CG13792 5.822 6.895 3.692 0.6345 -0.2457 0.4200 185ARG HG113793 5.929 6.874 3.674 0.5185 -2.6760 2.1327 185ARG HG213794 5.788 6.925 3.591 2.5490 0.1379 -0.1473 185ARG CD13795 5.736 6.769 3.728 -0.3253 0.3102 -0.1090 185ARG HD113796 5.721 6.711 3.635 1.3471 -0.7125 0.2260 185ARG HD213797 5.637 6.776 3.779 -1.1288 -0.9912 -1.4088 185ARG NE13798 5.816 6.681 3.820 -0.8312 0.1403 -0.0312 185ARG HE13799 5.905 6.717 3.847 0.6992 -2.3649 -1.3420 185ARG CZ13800 5.794 6.547 3.836 0.3850 -0.2520 -0.5932 185ARG NH113801 5.698 6.487 3.773 0.1242 0.8177 -0.0784 185ARG HH1113802 5.635 6.548 3.726 0.7959 -0.7440 -3.2543 185ARG HH1213803 5.660 6.396 3.793 -1.2793 0.7142 -2.8174 185ARG NH213804 5.873 6.480 3.910 0.4029 0.0646 0.2585 185ARG HH2113805 5.857 6.382 3.922 -0.7968 -0.1547 -2.3615 185ARG HH2213806 5.951 6.520 3.957 2.2962 -1.3763 -1.4654 185ARG C13807 5.843 7.267 3.811 0.0074 -0.5951 -0.2847 185ARG O13808 5.920 7.285 3.905 -0.3665 0.1337 -0.1205 186SER N13809 5.744 7.359 3.780 -0.5414 -0.4873 0.2536 186SER HN13810 5.687 7.346 3.700 -0.7053 1.2266 0.0513 186SER CA13811 5.728 7.485 3.842 0.3452 -0.2038 0.0433 186SER HA13812 5.799 7.484 3.923 -1.3065 -2.3191 1.5653 186SER CB13813 5.754 7.610 3.749 -0.2601 0.3983 -0.5198 186SER HB113814 5.747 7.710 3.797 1.0629 2.1228 -3.6225 186SER HB213815 5.669 7.608 3.677 1.4549 -0.3279 -2.6193 186SER OG13816 5.872 7.595 3.671 -0.0084 0.3933 -0.5257 186SER HG113817 5.950 7.594 3.726 1.6285 -1.4086 -2.6889 186SER C13818 5.588 7.499 3.902 0.0681 0.2035 0.1729 186SER O13819 5.490 7.447 3.852 0.1153 0.3978 -0.8786 187ALA N13820 5.575 7.578 4.013 0.2959 1.1432 -0.5354 187ALA HN13821 5.655 7.618 4.057 -1.1450 -0.5333 4.1827 187ALA CA13822 5.452 7.607 4.080 0.5179 0.1400 -0.3074 187ALA HA13823 5.405 7.511 4.098 2.0673 -0.9805 -1.8910 187ALA CB13824 5.485 7.675 4.211 -0.3130 -0.2160 -0.5133 187ALA HB113825 5.550 7.759 4.179 0.1445 -0.7095 -0.9000 187ALA HB213826 5.544 7.606 4.275 -0.0394 0.5522 0.0776 187ALA HB313827 5.388 7.702 4.259 0.2553 2.1636 -0.5639 187ALA C13828 5.365 7.696 3.983 0.2599 -0.3703 -0.0632 187ALA O13829 5.420 7.765 3.898 -0.6149 0.0932 -0.0440 188ARG N13830 5.232 7.687 3.977 -0.4210 -0.4005 -0.5737 188ARG HN13831 5.203 7.643 4.062 1.3286 0.5767 0.5802 188ARG CA13832 5.131 7.760 3.895 0.3999 0.5878 0.2889 188ARG HA13833 5.132 7.712 3.798 1.1347 1.4925 -0.1733 188ARG CB13834 4.987 7.730 3.934 -0.2055 0.0657 -0.1981 188ARG HB113835 4.980 7.741 4.044 -0.1746 1.3985 -0.3205 188ARG HB213836 4.967 7.622 3.916 -1.1500 0.3843 -1.0903 188ARG CG13837 4.866 7.804 3.868 0.6088 0.3037 -0.2577 188ARG HG113838 4.861 7.783 3.759 -1.4270 1.4387 -0.4163 188ARG HG213839 4.883 7.912 3.889 1.2264 0.1190 0.2490 188ARG CD13840 4.727 7.755 3.915 -0.2314 -0.2982 -0.8096 188ARG HD113841 4.722 7.644 3.915 0.8077 -0.5226 3.4246 188ARG HD213842 4.653 7.786 3.839 -0.6642 0.1545 -0.2165 188ARG NE13843 4.693 7.801 4.051 -0.1097 0.4997 0.5757 188ARG HE13844 4.746 7.879 4.084 0.7518 -0.1702 0.8063 188ARG CZ13845 4.582 7.768 4.117 0.1777 0.3809 -0.4322 188ARG NH113846 4.503 7.670 4.078 -0.1101 -0.3494 -0.2264 188ARG HH1113847 4.522 7.627 3.990 1.7057 0.9577 -0.5484 188ARG HH1213848 4.422 7.644 4.130 -1.2907 -2.6455 -2.9295 188ARG NH213849 4.558 7.836 4.229 -0.9199 0.0334 0.4367 188ARG HH2113850 4.622 7.908 4.257 1.7899 -2.8182 2.3240 188ARG HH2213851 4.481 7.812 4.288 -0.4056 -1.1410 0.6720 188ARG C13852 5.158 7.909 3.883 0.1365 -0.2680 -0.4474 188ARG O13853 5.183 7.971 3.990 -0.2679 0.1279 0.3225 189ASP N13854 5.151 7.975 3.767 -0.1132 0.2488 0.2055 189ASP HN13855 5.154 7.926 3.680 -0.1128 1.1691 -0.3211 189ASP CA13856 5.154 8.125 3.762 0.0291 0.4841 -0.6515 189ASP HA13857 5.188 8.137 3.660 -2.0388 -0.1043 -1.4540 189ASP CB13858 5.021 8.201 3.776 0.0175 -0.3318 -0.1353 189ASP HB113859 5.051 8.308 3.783 1.8274 -0.7074 -1.6009 189ASP HB213860 4.974 8.163 3.869 0.9699 -1.1978 0.0064 189ASP CG13861 4.929 8.187 3.657 -0.1863 -0.2666 -0.1864 189ASP OD113862 4.962 8.142 3.544 -0.3273 0.0977 -0.5490 189ASP OD213863 4.813 8.228 3.668 0.3056 -0.3513 0.1357 189ASP C13864 5.267 8.192 3.842 -0.0290 0.1561 -0.0694 189ASP O13865 5.257 8.295 3.909 -0.3490 -0.5813 0.0596 190SER N13866 5.387 8.136 3.820 -0.3994 0.0161 -0.4141 190SER HN13867 5.396 8.054 3.763 -0.4621 -0.0710 -0.2990 190SER CA13868 5.509 8.180 3.885 -0.1515 0.0050 0.1877 190SER HA13869 5.531 8.280 3.850 -1.7360 -0.1720 -1.5058 190SER CB13870 5.512 8.171 4.040 0.1723 -0.4843 0.5580 190SER HB113871 5.432 8.237 4.081 0.8006 -0.4505 1.7739 190SER HB213872 5.604 8.215 4.085 0.3355 -0.8379 0.5703 190SER OG13873 5.484 8.042 4.085 -0.5376 0.0237 0.5631 190SER HG113874 5.405 8.011 4.040 -0.9250 -1.1318 1.9770 190SER C13875 5.631 8.098 3.831 0.1029 -0.5632 -0.5574 190SER O13876 5.626 7.998 3.768 -0.0040 0.1159 0.3684 191HSD N13877 5.753 8.148 3.863 0.2439 0.1605 0.2432 191HSD HN13878 5.765 8.239 3.901 1.6036 0.2770 -0.4170 191HSD CA13879 5.864 8.075 3.820 -0.8182 0.0698 0.8527 191HSD HA13880 5.842 8.010 3.736 -1.4780 -0.5985 1.5365 191HSD CB13881 5.975 8.163 3.759 0.5807 0.0687 0.7260 191HSD HB113882 6.070 8.110 3.738 -0.9320 -2.6248 0.2110 191HSD HB213883 5.992 8.243 3.835 1.1324 -0.0905 0.7701 191HSD ND113884 5.857 8.345 3.617 0.6112 0.4950 -0.3478 191HSD HD113885 5.804 8.393 3.687 0.0533 -2.1378 1.1526 191HSD CG13886 5.932 8.232 3.627 -0.1436 -0.6369 0.5260 191HSD CE113887 5.869 8.389 3.487 0.3585 0.2519 -0.3712 191HSD HE113888 5.800 8.464 3.450 -0.0635 -0.1500 -0.4157 191HSD NE213889 5.957 8.317 3.420 -0.4789 1.0942 0.3140 191HSD CD213890 6.003 8.219 3.511 0.2191 -1.1208 -0.4458 191HSD HD213891 6.080 8.152 3.473 -0.8324 -1.9073 -1.2617 191HSD C13892 5.931 7.991 3.930 -0.0081 0.3064 0.3016 191HSD O13893 6.037 7.932 3.917 0.3296 -0.6081 0.2030 192ILE N13894 5.874 7.972 4.054 0.2875 0.2549 -0.2498 192ILE HN13895 5.784 8.014 4.061 -0.3639 -1.0243 -0.6032 192ILE CA13896 5.910 7.889 4.168 -0.5716 -1.0645 -0.0396 192ILE HA13897 6.003 7.930 4.206 -0.0612 -0.9923 -1.3350 192ILE CB13898 5.805 7.909 4.269 0.5852 -1.2263 -0.4484 192ILE HB13899 5.703 7.893 4.227 0.8744 -1.4202 -1.0845 192ILE CG213900 5.823 7.810 4.387 0.6073 -0.7543 -0.0045 192ILE HG2113901 5.921 7.827 4.435 0.7904 -1.3548 -0.1612 192ILE HG2213902 5.823 7.707 4.346 -1.1376 0.1910 -2.6734 192ILE HG2313903 5.756 7.834 4.472 0.8423 1.8867 -0.4710 192ILE CG113904 5.805 8.063 4.321 -0.1723 0.7367 -0.0852 192ILE HG1113905 5.795 8.142 4.244 -2.6396 1.9470 1.3439 192ILE HG1213906 5.891 8.085 4.387 -0.7191 1.9422 0.2383 192ILE CD13907 5.675 8.081 4.408 0.2503 -0.7427 0.7397 192ILE HD113908 5.680 8.165 4.480 -1.1924 -1.4079 1.6670 192ILE HD213909 5.655 7.994 4.474 0.1942 -1.8309 -0.6598 192ILE HD313910 5.590 8.098 4.338 -0.4466 1.6776 2.0374 192ILE C13911 5.920 7.734 4.131 0.1321 0.2092 0.3190 192ILE O13912 5.815 7.670 4.103 -0.1999 -0.7826 0.3288 193PRO N13913 6.038 7.674 4.134 -0.1666 0.0645 0.1878 193PRO CD13914 6.161 7.734 4.159 -0.5985 -0.0795 -0.3765 193PRO HD113915 6.170 7.774 4.263 -0.4423 -2.4317 0.5843 193PRO HD213916 6.175 7.818 4.087 2.2063 1.4506 1.7174 193PRO CA13917 6.045 7.523 4.138 0.4591 -0.2486 -0.3584 193PRO HA13918 6.006 7.493 4.042 -1.9435 -1.2510 0.8418 193PRO CB13919 6.195 7.498 4.172 0.3799 -0.1448 0.0098 193PRO HB113920 6.237 7.407 4.124 -1.9931 -1.2623 -0.0887 193PRO HB213921 6.201 7.508 4.282 -2.2388 -0.9235 0.3022 193PRO CG13922 6.267 7.622 4.124 0.0825 -0.1235 0.1321 193PRO HG113923 6.357 7.651 4.182 0.5524 0.0466 -0.6540 193PRO HG213924 6.287 7.637 4.015 0.9587 1.4518 0.4750 193PRO C13925 5.953 7.450 4.226 -0.3960 0.1416 -0.1782 193PRO O13926 5.931 7.485 4.340 -0.2793 0.0961 0.2787 194VAL N13927 5.894 7.336 4.181 -0.5336 0.6806 0.4956 194VAL HN13928 5.912 7.310 4.086 -0.7001 1.5706 0.2052 194VAL CA13929 5.831 7.243 4.264 0.5159 0.2077 0.0206 194VAL HA13930 5.751 7.286 4.322 -1.4361 -1.2920 -1.4267 194VAL CB13931 5.764 7.128 4.176 -0.8354 -0.4565 -0.6246 194VAL HB13932 5.841 7.107 4.099 0.5385 0.5229 0.4140 194VAL CG113933 5.747 6.989 4.250 -0.2458 0.2298 -0.3734 194VAL HG1113934 5.691 6.925 4.179 -1.2545 2.1635 -1.3944 194VAL HG1213935 5.679 6.999 4.338 0.2102 2.3703 -0.1929 194VAL HG1313936 5.844 6.941 4.277 -0.8913 0.0866 1.9225 194VAL CG213937 5.630 7.174 4.122 -0.1831 0.2594 0.0234 194VAL HG2113938 5.597 7.115 4.034 0.6801 -1.5517 0.8549 194VAL HG2213939 5.647 7.275 4.078 0.4063 -0.9505 -2.7249 194VAL HG2313940 5.541 7.178 4.189 -0.2707 2.8255 -0.1346 194VAL C13941 5.921 7.187 4.373 -0.4925 0.6186 -0.6192 194VAL O13942 6.034 7.155 4.338 0.0496 0.1821 -0.0195 195LEU N13943 5.878 7.179 4.498 0.2043 -0.2724 -0.3652 195LEU HN13944 5.788 7.215 4.524 0.5280 0.8079 -0.7095 195LEU CA13945 5.952 7.124 4.614 0.6405 -0.1010 -0.6564 195LEU HA13946 6.054 7.126 4.579 1.6994 -4.9285 1.2269 195LEU CB13947 5.934 7.199 4.743 -0.0633 -0.0321 0.1207 195LEU HB113948 5.988 7.155 4.829 -0.8847 -1.5592 -0.1011 195LEU HB213949 5.827 7.176 4.765 -0.0697 -0.3155 -0.1919 195LEU CG13950 5.963 7.352 4.735 0.4489 0.9975 0.4389 195LEU HG13951 5.896 7.401 4.661 2.2328 3.3199 0.2218 195LEU CD113952 5.950 7.425 4.873 -0.1359 0.2589 -0.4284 195LEU HD1113953 5.846 7.412 4.909 0.1887 -3.5950 -0.4601 195LEU HD1213954 5.961 7.534 4.854 -0.2287 0.0718 -1.6024 195LEU HD1313955 6.014 7.382 4.953 -0.9665 -0.2240 -0.0084 195LEU CD213956 6.097 7.377 4.675 0.4787 -0.0251 -0.1395 195LEU HD2113957 6.123 7.484 4.690 -1.8887 0.6891 -0.6874 195LEU HD2213958 6.087 7.371 4.565 0.2765 3.0477 -0.3744 195LEU HD2313959 6.180 7.316 4.718 -0.6553 -0.6779 1.2114 195LEU C13960 5.920 6.979 4.655 -0.0141 0.3435 0.4872 195LEU O13961 5.806 6.945 4.673 -0.3255 0.3004 -0.0399 196ALA N13962 6.019 6.894 4.673 -0.1397 0.2305 0.8904 196ALA HN13963 6.105 6.918 4.629 -0.8611 0.1464 -0.6602 196ALA CA13964 6.007 6.765 4.735 -0.1799 0.4724 0.2078 196ALA HA13965 5.928 6.709 4.687 2.0423 -2.4581 -0.3534 196ALA CB13966 6.132 6.683 4.712 -0.7659 0.0021 -0.4415 196ALA HB113967 6.166 6.661 4.608 2.4712 -2.0801 0.8825 196ALA HB213968 6.101 6.585 4.755 0.5100 -0.8104 -1.2855 196ALA HB313969 6.215 6.722 4.775 -0.1637 -1.5326 -0.2408 196ALA C13970 5.983 6.780 4.884 -0.3619 -0.1145 -0.2354 196ALA O13971 6.064 6.825 4.965 -0.3950 0.0832 -0.1559 197PRO N13972 5.865 6.742 4.938 -0.0924 -0.4154 0.3832 197PRO CD13973 5.743 6.699 4.864 -0.7781 0.0967 0.5127 197PRO HD113974 5.773 6.633 4.779 0.5044 2.7574 -1.2204 197PRO HD213975 5.693 6.784 4.813 -0.4013 0.4723 0.7580 197PRO CA13976 5.831 6.766 5.076 0.3235 -0.2821 0.1155 197PRO HA13977 5.855 6.870 5.095 0.0586 0.5271 -3.2999 197PRO CB13978 5.675 6.749 5.070 -0.1037 -0.4687 -0.5550 197PRO HB113979 5.628 6.845 5.039 -0.6282 -0.9330 -1.2290 197PRO HB213980 5.640 6.727 5.173 1.6304 0.2467 0.2231 197PRO CG13981 5.652 6.641 4.968 -0.5927 0.6084 0.3258 197PRO HG113982 5.687 6.544 5.009 -0.3953 0.0999 -0.9996 197PRO HG213983 5.549 6.623 4.930 -0.4195 -2.5073 1.0547 197PRO C13984 5.892 6.686 5.181 -0.4476 0.3094 1.2125 197PRO O13985 5.929 6.747 5.276 0.3288 -0.4081 0.3889 198LEU N13986 5.913 6.557 5.159 0.6528 -0.2798 -0.1557 198LEU HN13987 5.896 6.528 5.065 -0.7206 0.6587 -0.2253 198LEU CA13988 5.968 6.459 5.253 -0.5233 -0.4144 0.6827 198LEU HA13989 5.911 6.470 5.344 -0.0738 0.8992 0.8306 198LEU CB13990 5.955 6.317 5.203 0.0448 0.2285 1.1525 198LEU HB113991 6.025 6.309 5.117 1.5394 -0.7715 2.3955 198LEU HB213992 5.854 6.298 5.162 0.5342 1.4528 -0.7356 198LEU CG13993 5.990 6.197 5.301 -0.1978 -0.4298 0.3170 198LEU HG13994 6.085 6.226 5.351 -0.2772 -0.4065 0.4538 198LEU CD113995 5.885 6.164 5.401 0.0937 0.6013 0.0044 198LEU HD1113996 5.848 6.248 5.463 -2.3419 -0.3275 -0.0762 198LEU HD1213997 5.920 6.083 5.468 0.8526 -0.1493 -1.2359 198LEU HD1313998 5.795 6.118 5.356 -0.6414 1.5846 0.4410 198LEU CD213999 6.024 6.078 5.217 0.2056 0.5662 0.0882 198LEU HD2114000 6.057 5.993 5.280 -1.8274 -0.6078 -0.3399 198LEU HD2214001 6.096 6.097 5.135 -1.6051 1.1512 -1.4423 198LEU HD2314002 5.926 6.046 5.175 0.3728 -0.6249 0.5509 198LEU C14003 6.104 6.495 5.301 1.5244 -0.0484 -1.0806 198LEU O14004 6.116 6.495 5.424 0.3178 0.2821 0.1817 199PRO N14005 6.206 6.531 5.230 -0.4785 0.5886 0.5640 199PRO CD14006 6.204 6.535 5.084 -0.4443 0.4884 0.7215 199PRO HD114007 6.163 6.630 5.043 -3.3234 -0.5145 1.0614 199PRO HD214008 6.140 6.454 5.045 -2.5313 2.9035 -1.2613 199PRO CA14009 6.334 6.576 5.281 0.1674 -0.3168 -0.0581 199PRO HA14010 6.374 6.506 5.353 -0.3598 -0.1230 0.4315 199PRO CB14011 6.423 6.596 5.153 -0.3039 -0.3203 0.0648 199PRO HB114012 6.532 6.582 5.162 -0.0381 1.7410 0.5012 199PRO HB214013 6.419 6.702 5.119 1.5588 -0.7450 -1.6420 199PRO CG14014 6.351 6.506 5.051 0.2091 -0.9433 0.0425 199PRO HG114015 6.372 6.527 4.944 -0.7887 -1.1848 -0.2028 199PRO HG214016 6.368 6.397 5.059 4.7371 -0.3202 3.1307 199PRO C14017 6.314 6.711 5.355 0.2741 -0.1771 -0.1016 199PRO O14018 6.389 6.735 5.445 0.4824 -0.0660 -0.1043 200ILE N14019 6.225 6.803 5.320 0.5016 -0.3999 -0.4114 200ILE HN14020 6.161 6.785 5.245 -0.2820 1.2882 -0.1728 200ILE CA14021 6.210 6.933 5.382 0.3029 0.2032 0.5014 200ILE HA14022 6.312 6.963 5.402 0.6118 0.4430 -1.3227 200ILE CB14023 6.147 7.039 5.299 -0.4689 -0.1556 -0.2526 200ILE HB14024 6.042 7.011 5.279 0.0674 -2.2974 -0.3282 200ILE CG214025 6.138 7.178 5.372 0.1150 -0.5742 0.7798 200ILE HG2114026 6.239 7.224 5.381 -0.2001 0.1244 0.8229 200ILE HG2214027 6.083 7.168 5.468 -0.2039 -0.1303 0.6447 200ILE HG2314028 6.078 7.253 5.316 0.0071 -1.5257 -0.4002 200ILE CG114029 6.217 7.060 5.165 0.0532 -0.0705 -0.2565 200ILE HG1114030 6.246 6.969 5.109 2.6696 2.9111 -4.3890 200ILE HG1214031 6.311 7.118 5.179 -1.1936 1.6113 1.9420 200ILE CD14032 6.135 7.130 5.058 0.7043 -0.2464 0.0437 200ILE HD114033 6.092 7.228 5.089 -0.5536 -0.3792 -1.1765 200ILE HD214034 6.050 7.061 5.037 -0.8752 1.9312 -1.1492 200ILE HD314035 6.192 7.145 4.964 2.5521 2.3497 1.4330 200ILE C14036 6.151 6.920 5.522 -0.2658 -0.0342 -0.5281 200ILE O14037 6.205 6.979 5.620 -0.3302 -0.3191 -0.5679 201GLY N14038 6.055 6.828 5.538 0.7758 0.9927 0.2199 201GLY HN14039 6.028 6.762 5.468 -0.8567 0.8546 0.9219 201GLY CA14040 5.993 6.816 5.677 0.4413 0.5134 0.6179 201GLY HA114041 5.907 6.752 5.667 2.1854 -1.8401 -0.2843 201GLY HA214042 5.985 6.915 5.719 0.1957 0.3653 0.9260 201GLY C14043 6.082 6.737 5.773 -0.3981 -0.3661 0.1461 201GLY O14044 6.086 6.762 5.895 -0.2309 0.0094 0.6609 202PHE N14045 6.159 6.643 5.723 0.0287 -0.1079 0.0429 202PHE HN14046 6.149 6.616 5.627 -2.1482 0.1538 0.1564 202PHE CA14047 6.266 6.568 5.794 0.0810 0.4539 0.0977 202PHE HA14048 6.229 6.523 5.885 2.1970 0.3180 0.9303 202PHE CB14049 6.308 6.447 5.706 -0.2551 -0.1713 0.2668 202PHE HB114050 6.417 6.428 5.715 0.0575 0.1112 -2.3164 202PHE HB214051 6.285 6.461 5.598 0.5286 0.8056 0.2059 202PHE CG14052 6.245 6.322 5.757 0.0705 0.1588 0.3105 202PHE CD114053 6.135 6.271 5.683 -0.1997 0.0359 0.1098 202PHE HD114054 6.098 6.328 5.600 -1.9122 0.6660 1.2612 202PHE CE114055 6.102 6.140 5.695 -0.4860 0.8649 -0.0340 202PHE HE114056 6.030 6.090 5.632 -0.7910 -1.6524 2.1373 202PHE CZ14057 6.149 6.061 5.803 0.1109 0.6760 -0.2068 202PHE HZ14058 6.121 5.957 5.808 0.3990 0.5718 -0.7273 202PHE CD214059 6.297 6.247 5.865 0.1874 -0.4131 -0.6121 202PHE HD214060 6.369 6.296 5.929 -1.3385 0.0181 0.8696 202PHE CE214061 6.238 6.120 5.888 -1.0459 -0.3100 0.4156 202PHE HE214062 6.280 6.076 5.977 -0.7385 1.8715 1.4101 202PHE C14063 6.378 6.659 5.838 -0.0176 -0.6550 0.0218 202PHE O14064 6.426 6.653 5.956 0.0345 -0.1422 0.2084 203ALA N14065 6.419 6.759 5.757 -0.2682 -0.3231 -0.1835 203ALA HN14066 6.372 6.769 5.669 -0.9982 -1.0208 0.1106 203ALA CA14067 6.515 6.858 5.798 0.1695 0.1348 -0.1428 203ALA HA14068 6.592 6.789 5.828 -0.3692 -0.8631 -0.9893 203ALA CB14069 6.563 6.943 5.676 -0.1457 0.2582 -0.0616 203ALA HB114070 6.646 7.013 5.699 -0.8638 0.9959 0.3331 203ALA HB214071 6.479 6.999 5.630 0.7077 2.0746 0.4678 203ALA HB314072 6.605 6.869 5.604 -1.1131 -0.6755 0.3195 203ALA C14073 6.470 6.957 5.912 -0.4138 0.7494 0.9155 203ALA O14074 6.548 6.989 5.996 0.1110 0.3545 -0.5049 204VAL N14075 6.344 6.996 5.906 -0.2303 -0.5643 -0.1265 204VAL HN14076 6.289 6.966 5.828 -2.0157 0.0816 0.8196 204VAL CA14077 6.282 7.069 6.022 -0.0688 -0.1225 0.5816 204VAL HA14078 6.340 7.159 6.033 -0.4296 0.2275 -0.2663 204VAL CB14079 6.140 7.113 5.984 -0.2482 0.3383 -0.0949 204VAL HB14080 6.081 7.024 5.952 -3.0008 1.0839 2.4123 204VAL CG114081 6.063 7.169 6.111 0.1113 -0.1608 -0.4110 204VAL HG1114082 5.956 7.185 6.086 -0.4167 1.5819 2.5428 204VAL HG1214083 6.110 7.260 6.152 1.3600 -1.0330 0.1395 204VAL HG1314084 6.064 7.098 6.196 -0.2204 -0.2529 -0.4811 204VAL CG214085 6.133 7.205 5.862 0.0750 0.1630 0.1732 204VAL HG2114086 6.159 7.147 5.771 1.3235 1.6330 -0.4509 204VAL HG2214087 6.198 7.295 5.866 -0.0110 0.1975 1.1086 204VAL HG2314088 6.030 7.246 5.858 0.3463 0.9436 0.9576 204VAL C14089 6.288 6.984 6.155 -0.0529 0.3085 0.3174 204VAL O14090 6.338 7.026 6.259 -0.6963 -0.0235 0.5633 205PHE N14091 6.251 6.856 6.153 0.2247 -0.3105 -0.0466 205PHE HN14092 6.230 6.823 6.061 2.8780 0.0806 -0.8636 205PHE CA14093 6.244 6.764 6.263 -0.1309 -0.3778 0.3246 205PHE HA14094 6.175 6.807 6.333 -1.4153 -0.1631 -1.0351 205PHE CB14095 6.169 6.630 6.228 0.1767 -0.2722 -0.6469 205PHE HB114096 6.196 6.615 6.121 -1.0634 -2.8199 -0.6787 205PHE HB214097 6.060 6.648 6.241 0.4331 1.0686 -0.1394 205PHE CG14098 6.190 6.498 6.293 -0.0789 0.1342 0.0136 205PHE CD114099 6.185 6.491 6.431 -0.0156 0.1622 0.0950 205PHE HD114100 6.147 6.578 6.484 0.8078 1.5957 -1.5680 205PHE CE114101 6.201 6.370 6.499 -0.3954 -0.2067 -0.0788 205PHE HE114102 6.192 6.373 6.606 2.7771 0.9642 0.2487 205PHE CZ14103 6.233 6.257 6.420 -0.1735 0.3428 -0.1230 205PHE HZ14104 6.257 6.161 6.464 -0.7043 -0.1753 -0.9205 205PHE CD214105 6.212 6.379 6.219 0.6012 -1.0435 -0.4366 205PHE HD214106 6.219 6.387 6.112 -0.2375 -1.8421 -0.5554 205PHE CE214107 6.249 6.264 6.278 0.5205 -0.2916 -0.4373 205PHE HE214108 6.269 6.177 6.217 2.0562 0.3213 -0.8711 205PHE C14109 6.384 6.746 6.326 0.2242 0.0744 1.2181 205PHE O14110 6.390 6.751 6.444 0.7027 -0.2930 0.0037 206MET N14111 6.495 6.726 6.239 0.1440 -0.5092 0.0599 206MET HN14112 6.462 6.704 6.148 -2.2327 4.0100 -0.4949 206MET CA14113 6.631 6.721 6.280 0.2257 0.4183 -0.1004 206MET HA14114 6.641 6.646 6.358 -1.0587 -0.1031 -0.4173 206MET CB14115 6.719 6.688 6.151 -0.2694 -0.4829 -0.4028 206MET HB114116 6.827 6.705 6.170 -0.3226 -0.9602 0.3734 206MET HB214117 6.691 6.769 6.080 1.2742 1.2960 0.9077 206MET CG14118 6.703 6.544 6.086 0.0270 -0.2296 0.4780 206MET HG114119 6.751 6.524 5.988 1.7931 -0.4220 1.3489 206MET HG214120 6.593 6.533 6.069 -0.2493 -0.5031 2.2878 206MET SD14121 6.766 6.427 6.209 0.3535 0.4772 0.2126 206MET CE14122 6.603 6.379 6.271 0.3640 0.1367 0.3598 206MET HE114123 6.609 6.327 6.369 -3.5140 -1.1035 0.1328 206MET HE214124 6.548 6.323 6.192 0.4811 0.2339 0.2087 206MET HE314125 6.529 6.458 6.297 1.3688 0.3150 2.9392 206MET C14126 6.685 6.845 6.352 0.3994 0.1590 -0.0264 206MET O14127 6.755 6.823 6.447 -0.5951 -0.0024 -0.6661 207VAL N14128 6.659 6.967 6.294 -0.6449 0.1021 0.8031 207VAL HN14129 6.600 6.966 6.213 -3.5205 -0.6743 2.7220 207VAL CA14130 6.697 7.083 6.356 -0.7689 -0.1001 0.3286 207VAL HA14131 6.798 7.079 6.396 -1.7945 -1.6935 3.0071 207VAL CB14132 6.688 7.202 6.263 0.0886 -0.6663 0.1310 207VAL HB14133 6.589 7.201 6.212 0.5914 0.9750 -0.9507 207VAL CG114134 6.715 7.327 6.338 -0.3008 -0.4552 0.3350 207VAL HG1114135 6.713 7.415 6.271 1.3018 -3.1587 -3.5913 207VAL HG1214136 6.817 7.327 6.383 -0.7105 1.9692 1.4803 207VAL HG1314137 6.656 7.358 6.427 1.3722 -0.6522 1.5801 207VAL CG214138 6.798 7.178 6.155 -0.2423 -0.4868 0.5713 207VAL HG2114139 6.899 7.174 6.201 -0.0103 -0.1711 0.1061 207VAL HG2214140 6.802 7.253 6.073 2.4855 -1.7998 -0.6106 207VAL HG2314141 6.793 7.077 6.110 1.9953 -0.3575 -0.1267 207VAL C14142 6.623 7.103 6.489 -0.3349 0.1426 0.1677 207VAL O14143 6.680 7.142 6.591 -0.4784 0.3056 -0.3068 208HSD N14144 6.493 7.068 6.495 -0.3172 -0.0426 -0.4789 208HSD HN14145 6.445 7.041 6.412 0.7119 -0.1862 -1.0433 208HSD CA14146 6.416 7.073 6.626 -0.1106 0.8762 0.0497 208HSD HA14147 6.420 7.172 6.671 -1.0922 1.0384 -0.1740 208HSD CB14148 6.270 7.041 6.604 -0.8245 -0.2997 -0.5389 208HSD HB114149 6.227 6.992 6.694 -2.6711 1.7130 -0.2416 208HSD HB214150 6.251 6.975 6.517 0.8760 -2.8294 0.8768 208HSD ND114151 6.085 7.196 6.664 0.6722 -0.5437 -0.5416 208HSD HD114152 6.056 7.160 6.753 1.8301 0.8646 0.4629 208HSD CG14153 6.190 7.167 6.580 -0.2259 -0.1934 -0.3933 208HSD CE114154 6.023 7.303 6.606 0.2370 0.2904 0.0148 208HSD HE114155 5.939 7.344 6.663 1.1991 1.7599 0.4473 208HSD NE214156 6.072 7.337 6.492 0.6237 0.3684 -0.3488 208HSD CD214157 6.176 7.255 6.471 -0.4383 -0.0162 -0.2300 208HSD HD214158 6.240 7.263 6.384 -1.8352 -0.2093 -1.2929 208HSD C14159 6.484 6.989 6.736 0.0490 0.2782 0.4726 208HSD O14160 6.507 7.033 6.846 0.9496 -0.3998 -0.7323 209LEU N14161 6.522 6.860 6.700 -0.4111 -0.4292 0.3568 209LEU HN14162 6.520 6.841 6.602 -0.5504 0.6694 0.1314 209LEU CA14163 6.592 6.777 6.797 -0.5952 -0.2623 0.1646 209LEU HA14164 6.525 6.771 6.881 -0.3156 0.2261 0.4296 209LEU CB14165 6.629 6.637 6.736 0.5232 -0.2908 -0.2499 209LEU HB114166 6.691 6.580 6.809 2.2276 3.4532 1.5375 209LEU HB214167 6.691 6.649 6.645 -0.8050 0.3243 -1.1099 209LEU CG14168 6.505 6.554 6.699 -0.0556 0.8573 -0.0118 209LEU HG14169 6.444 6.615 6.629 -1.8339 0.4059 1.0729 209LEU CD114170 6.549 6.425 6.624 0.3957 -0.3194 0.2870 209LEU HD1114171 6.599 6.447 6.527 2.4403 -4.1755 0.2886 209LEU HD1214172 6.469 6.353 6.595 0.5597 -0.5162 0.3262 209LEU HD1314173 6.623 6.363 6.679 -0.6227 -0.7709 1.1770 209LEU CD214174 6.420 6.526 6.823 -0.2438 -0.6852 0.1864 209LEU HD2114175 6.476 6.468 6.899 -0.1115 -0.0701 0.5590 209LEU HD2214176 6.334 6.462 6.794 -1.0158 -0.1792 1.2839 209LEU HD2314177 6.385 6.614 6.881 -0.3302 0.4832 -1.5567 209LEU C14178 6.722 6.825 6.865 0.3506 0.7203 -0.0483 209LEU O14179 6.749 6.812 6.983 -0.3316 -0.0562 0.6265 210ALA N14180 6.812 6.884 6.776 0.4263 -0.2544 0.0115 210ALA HN14181 6.790 6.884 6.679 -0.7037 -1.1965 0.2448 210ALA CA14182 6.930 6.952 6.825 -0.2553 0.2473 -0.0044 210ALA HA14183 6.981 6.896 6.903 0.6761 2.1160 0.7850 210ALA CB14184 7.013 6.969 6.703 -0.2661 0.3325 -0.4648 210ALA HB114185 7.043 6.866 6.672 -1.3226 0.2468 -1.2393 210ALA HB214186 7.103 7.032 6.720 -0.2679 -0.4528 3.3943 210ALA HB314187 6.943 7.009 6.627 -2.0100 0.9973 1.4082 210ALA C14188 6.909 7.087 6.885 -0.1312 0.0202 0.0124 210ALA O14189 6.983 7.118 6.980 0.3806 -0.6317 0.3160 211THR N14190 6.809 7.175 6.833 0.2976 -0.1587 0.1883 211THR HN14191 6.731 7.153 6.774 0.3280 -0.6678 0.3310 211THR CA14192 6.813 7.312 6.882 -0.4645 -0.3235 -0.4588 211THR HA14193 6.901 7.344 6.935 -1.3789 1.5107 0.0190 211THR CB14194 6.799 7.426 6.768 0.2530 -0.1302 0.4395 211THR HB14195 6.691 7.452 6.766 0.2587 -0.0168 1.3126 211THR OG114196 6.835 7.385 6.639 0.0955 -0.0655 0.0566 211THR HG114197 6.777 7.311 6.623 1.3835 -1.3813 1.1248 211THR CG214198 6.887 7.544 6.808 0.6019 -0.0374 -0.3967 211THR HG2114199 6.994 7.522 6.786 0.5494 1.3286 -2.2402 211THR HG2214200 6.867 7.574 6.913 1.4329 0.5450 -0.3917 211THR HG2314201 6.863 7.641 6.758 0.3186 -0.5492 -1.2621 211THR C14202 6.705 7.333 6.993 0.2241 0.0959 0.4396 211THR O14203 6.702 7.436 7.057 0.1748 0.0912 0.3584 212ILE N14204 6.616 7.229 7.014 0.0712 0.2003 0.3802 212ILE HN14205 6.612 7.157 6.944 -2.6530 -0.6553 1.2732 212ILE CA14206 6.532 7.234 7.134 -0.4347 0.6568 0.4959 212ILE HA14207 6.475 7.326 7.131 -0.0023 0.9117 -0.6111 212ILE CB14208 6.424 7.122 7.128 -0.0947 -0.1748 -0.7977 212ILE HB14209 6.477 7.030 7.093 -1.0978 -2.5099 3.2320 212ILE CG214210 6.378 7.085 7.265 -0.3764 0.0343 -0.1153 212ILE HG2114211 6.466 7.054 7.325 -0.4848 1.2017 0.7010 212ILE HG2214212 6.299 7.008 7.272 -0.7475 0.5249 1.6409 212ILE HG2314213 6.354 7.171 7.331 1.2638 0.7381 -0.3828 212ILE CG114214 6.318 7.176 7.034 -0.7716 0.6858 -0.4685 212ILE HG1114215 6.364 7.201 6.937 0.8537 -0.2381 0.0279 212ILE HG1214216 6.268 7.260 7.086 -2.6414 -1.6775 1.8482 212ILE CD14217 6.207 7.067 7.000 0.4323 0.0041 -0.1338 212ILE HD114218 6.142 7.045 7.088 -1.0846 0.7207 -1.0352 212ILE HD214219 6.249 6.972 6.962 0.3985 -0.2692 0.4904 212ILE HD314220 6.145 7.108 6.918 -0.2990 -0.2145 0.2967 212ILE C14221 6.608 7.248 7.274 -0.0607 0.1024 0.2170 212ILE O14222 6.578 7.341 7.350 1.0008 0.2883 0.0570 213PRO N14223 6.711 7.170 7.304 -0.9378 0.0834 0.1353 213PRO CD14224 6.738 7.039 7.245 0.3315 -0.6026 0.1770 213PRO HD114225 6.771 7.060 7.141 0.0406 2.5243 0.5973 213PRO HD214226 6.645 6.979 7.254 -1.2311 1.6173 -0.3184 213PRO CA14227 6.799 7.195 7.425 0.0189 -0.2605 -0.0387 213PRO HA14228 6.737 7.226 7.508 -0.9528 -0.1692 -0.7838 213PRO CB14229 6.854 7.052 7.458 0.0560 0.0643 -0.0960 213PRO HB114230 6.784 6.999 7.525 -2.0130 0.5753 -1.7303 213PRO HB214231 6.956 7.063 7.500 0.0012 0.2413 -0.0059 213PRO CG14232 6.848 6.978 7.326 -0.6508 -0.1002 1.0852 213PRO HG114233 6.950 6.991 7.284 -1.3001 -1.3599 -1.0383 213PRO HG214234 6.835 6.868 7.340 0.8045 -0.3109 0.9808 213PRO C14235 6.895 7.305 7.397 0.1714 -0.2385 0.3015 213PRO O14236 6.996 7.321 7.465 -0.0134 -0.2997 -0.0516 214ILE N14237 6.875 7.398 7.304 0.8835 0.0130 -0.1556 214ILE HN14238 6.796 7.390 7.243 1.7568 -1.0412 -1.2029 214ILE CA14239 6.947 7.530 7.298 0.2411 -0.0105 0.3321 214ILE HA14240 7.015 7.534 7.382 -0.6693 -2.5388 1.2760 214ILE CB14241 7.044 7.536 7.174 0.1545 -0.0045 0.1463 214ILE HB14242 6.983 7.527 7.082 1.2554 -1.0516 -0.5113 214ILE CG214243 7.116 7.669 7.175 -0.2445 -0.0385 -0.1378 214ILE HG2114244 7.191 7.672 7.257 -0.1347 2.0014 -0.2768 214ILE HG2214245 7.045 7.754 7.181 0.6669 0.6624 1.3358 214ILE HG2314246 7.164 7.687 7.077 -1.1901 -0.5204 -0.6946 214ILE CG114247 7.151 7.417 7.164 -0.4498 0.2902 -0.2507 214ILE HG1114248 7.108 7.316 7.179 1.1345 -0.1303 2.0799 214ILE HG1214249 7.216 7.419 7.254 -0.2867 0.9409 -0.3755 214ILE CD14250 7.236 7.405 7.035 -0.1496 0.1303 -0.4562 214ILE HD114251 7.302 7.316 7.035 -2.1468 -1.4102 -0.4049 214ILE HD214252 7.288 7.503 7.022 1.7075 -0.7414 -0.0108 214ILE HD314253 7.159 7.379 6.960 -2.0798 -2.3400 2.1497 214ILE C14254 6.848 7.646 7.317 -1.1423 -0.7043 0.1148 214ILE O14255 6.838 7.693 7.432 -0.1708 -0.2384 0.3666 215THR N14256 6.783 7.695 7.207 0.2914 -0.3425 0.0528 215THR HN14257 6.800 7.662 7.115 1.0055 0.7390 -0.2124 215THR CA14258 6.689 7.805 7.194 -0.1120 -0.1415 0.0165 215THR HA14259 6.723 7.880 7.263 0.9564 1.5296 -2.2169 215THR CB14260 6.679 7.872 7.058 -0.5801 -0.3153 -0.8429 215THR HB14261 6.588 7.935 7.049 -0.5663 0.0561 1.1553 215THR OG114262 6.683 7.771 6.961 -0.0113 0.6159 -0.1446 215THR HG114263 6.671 7.821 6.879 0.2098 1.0811 0.1012 215THR CG214264 6.805 7.961 7.036 -0.5281 0.4882 0.7588 215THR HG2114265 6.893 7.902 7.069 -1.9683 -0.5203 3.1166 215THR HG2214266 6.789 8.052 7.098 0.3026 0.2842 1.2910 215THR HG2314267 6.815 7.986 6.928 1.5256 -1.9539 0.3056 215THR C14268 6.552 7.761 7.221 0.0492 0.0908 -0.1826 215THR O14269 6.468 7.841 7.268 0.0578 0.5362 0.1559 216GLY N14270 6.524 7.636 7.185 0.3272 -0.1760 -0.1441 216GLY HN14271 6.601 7.575 7.167 -0.2838 -0.4730 -2.0052 216GLY CA14272 6.395 7.586 7.171 -0.3713 0.0647 -0.0819 216GLY HA114273 6.320 7.658 7.201 -1.0614 0.2529 -2.1537 216GLY HA214274 6.379 7.497 7.231 -1.5349 0.0718 -0.3613 216GLY C14275 6.360 7.572 7.026 -1.0953 0.0771 0.7347 216GLY O14276 6.263 7.501 6.992 0.3996 -0.6395 0.4417 217THR N14277 6.445 7.627 6.939 0.1510 -0.1571 -0.1240 217THR HN14278 6.527 7.671 6.973 -1.1559 2.8239 -0.4740 217THR CA14279 6.431 7.630 6.793 0.0922 -0.0766 0.3722 217THR HA14280 6.529 7.660 6.761 -0.3998 2.9704 1.4086 217THR CB14281 6.387 7.499 6.722 0.0088 -0.4030 -0.1854 217THR HB14282 6.276 7.500 6.722 0.0100 0.5791 0.4798 217THR OG114283 6.437 7.388 6.787 -0.1237 0.3152 -0.3860 217THR HG114284 6.407 7.382 6.878 0.1340 -2.1124 -0.3892 217THR CG214285 6.444 7.483 6.579 -0.0162 0.9348 -0.1363 217THR HG2114286 6.551 7.511 6.569 0.4527 -0.9008 -0.5092 217THR HG2214287 6.379 7.548 6.517 -0.5521 1.1636 0.6438 217THR HG2314288 6.437 7.376 6.550 3.1563 0.3889 0.6808 217THR C14289 6.330 7.734 6.743 0.0665 -0.0074 -0.2634 217THR O14290 6.213 7.728 6.770 -0.6994 0.1172 -0.0075 218GLY N14291 6.381 7.831 6.669 -0.5404 -0.1798 0.4343 218GLY HN14292 6.480 7.842 6.659 -0.6850 1.1994 0.2262 218GLY CA14293 6.294 7.929 6.598 0.1763 -0.5770 0.3490 218GLY HA114294 6.349 8.019 6.572 -2.1348 1.4235 1.9156 218GLY HA214295 6.201 7.947 6.650 -0.5790 0.1160 -1.1739 218GLY C14296 6.267 7.882 6.465 0.0583 0.1248 0.5678 218GLY O14297 6.157 7.837 6.429 0.1680 -0.1134 -0.1393 219ILE N14298 6.366 7.915 6.380 -0.4274 0.2824 -0.4895 219ILE HN14299 6.449 7.948 6.425 -0.0190 -0.6132 -0.5722 219ILE CA14300 6.395 7.892 6.241 -0.5240 -0.5092 0.0613 219ILE HA14301 6.480 7.946 6.201 -1.2990 -0.7198 -2.0482 219ILE CB14302 6.436 7.744 6.210 -0.4400 0.2007 0.0552 219ILE HB14303 6.468 7.733 6.104 3.0957 1.0610 0.8869 219ILE CG214304 6.573 7.714 6.289 0.9553 0.3716 0.4001 219ILE HG2114305 6.618 7.616 6.263 -0.5763 -0.1807 -0.3037 219ILE HG2214306 6.562 7.722 6.399 -0.0293 1.6582 0.2268 219ILE HG2314307 6.639 7.797 6.255 0.5379 0.3230 -0.5411 219ILE CG114308 6.328 7.645 6.252 -0.3218 -0.5078 -0.2100 219ILE HG1114309 6.231 7.689 6.220 -0.3259 0.0058 0.4931 219ILE HG1214310 6.333 7.639 6.363 2.4339 0.8079 -0.1811 219ILE CD14311 6.354 7.500 6.203 0.4301 -0.6151 0.0015 219ILE HD114312 6.460 7.483 6.232 1.2915 3.3458 -0.2341 219ILE HD214313 6.345 7.488 6.093 -0.2252 0.7754 -0.1172 219ILE HD314314 6.303 7.419 6.259 0.4626 -0.9102 -0.3899 219ILE C14315 6.291 7.944 6.144 -0.2306 -0.1605 0.1638 219ILE O14316 6.314 7.942 6.025 -0.1649 -0.0204 0.4396 220ASN N14317 6.176 7.998 6.198 -0.7609 -0.8079 0.6724 220ASN HN14318 6.176 8.007 6.298 -0.0171 2.0011 0.5112 220ASN CA14319 6.067 8.064 6.128 0.0171 0.8645 0.4449 220ASN HA14320 6.103 8.082 6.028 0.8103 -2.5603 -0.0087 220ASN CB14321 5.944 7.971 6.107 0.2783 0.1559 -0.4851 220ASN HB114322 5.917 7.933 6.207 0.7815 -0.3145 -0.5240 220ASN HB214323 5.977 7.880 6.052 -1.7673 -0.7557 -0.2855 220ASN CG14324 5.820 8.025 6.031 0.0411 -0.3623 0.5437 220ASN OD114325 5.799 8.146 6.007 -0.4971 -0.1082 -0.4458 220ASN ND214326 5.751 7.927 5.979 0.0631 0.2579 -0.2018 220ASN HD2114327 5.692 7.945 5.901 0.7190 -4.4275 -2.1163 220ASN HD2214328 5.762 7.828 5.990 0.9557 0.4141 0.4566 220ASN C14329 6.024 8.190 6.195 0.1475 0.8069 0.3738 220ASN O14330 5.952 8.186 6.301 0.2068 -0.0469 0.1522 221PRO N14331 6.048 8.307 6.130 -0.0300 -0.3833 -0.2983 221PRO CD14332 6.163 8.316 6.044 0.0792 -0.5449 -0.3888 221PRO HD114333 6.129 8.287 5.942 -4.7839 0.7341 0.5916 221PRO HD214334 6.246 8.246 6.069 -1.1298 -1.8863 0.0542 221PRO CA14335 6.003 8.438 6.180 -0.0453 0.1484 -0.0196 221PRO HA14336 6.035 8.437 6.283 -1.1085 -0.9133 0.3249 221PRO CB14337 6.082 8.539 6.092 -0.3398 0.5248 -0.0845 221PRO HB114338 6.106 8.635 6.143 0.5574 -0.1090 0.7215 221PRO HB214339 6.017 8.568 6.007 0.5695 0.9342 -0.6581 221PRO CG14340 6.211 8.463 6.056 -0.4141 1.0916 1.2028 221PRO HG114341 6.256 8.487 5.957 0.8838 1.5587 1.8930 221PRO HG214342 6.286 8.467 6.137 0.6898 0.7942 0.2109 221PRO C14343 5.857 8.475 6.186 0.5749 -0.4701 -0.5790 221PRO O14344 5.812 8.537 6.284 -0.1299 0.1165 -0.3849 222ALA N14345 5.767 8.427 6.094 0.4560 0.1433 0.3321 222ALA HN14346 5.802 8.368 6.022 -1.6473 -1.1663 0.3062 222ALA CA14347 5.628 8.437 6.093 0.6693 0.4980 0.0437 222ALA HA14348 5.593 8.539 6.100 0.9076 0.6507 -0.8866 222ALA CB14349 5.562 8.387 5.964 0.7747 -0.0544 -0.3813 222ALA HB114350 5.586 8.278 5.959 0.4413 -0.1238 -0.4938 222ALA HB214351 5.584 8.443 5.870 2.1649 2.3476 1.2680 222ALA HB314352 5.451 8.379 5.969 0.6834 0.3506 -1.4481 222ALA C14353 5.565 8.368 6.223 0.2321 -0.3729 -0.0310 222ALA O14354 5.493 8.424 6.311 0.0026 0.8818 -0.0640 223ARG N14355 5.620 8.250 6.252 -0.1658 -0.2342 0.0198 223ARG HN14356 5.690 8.219 6.188 1.3937 4.4414 -0.9208 223ARG CA14357 5.590 8.169 6.370 -0.7109 0.7134 -0.1619 223ARG HA14358 5.484 8.153 6.385 -0.4280 0.6795 2.1976 223ARG CB14359 5.657 8.030 6.347 0.1393 0.2216 0.1286 223ARG HB114360 5.760 8.052 6.314 0.3592 0.4650 0.9592 223ARG HB214361 5.612 7.986 6.255 0.8381 1.1709 -0.6951 223ARG CG14362 5.678 7.922 6.454 0.1203 0.1276 0.5171 223ARG HG114363 5.718 7.831 6.404 0.6428 -0.2830 1.6606 223ARG HG214364 5.585 7.883 6.499 0.6322 -1.0098 0.6122 223ARG CD14365 5.769 7.950 6.580 0.3256 0.3118 0.2248 223ARG HD114366 5.716 8.015 6.653 -3.2309 -0.1766 -1.7102 223ARG HD214367 5.852 8.020 6.556 1.5682 -1.2146 -0.1355 223ARG NE14368 5.825 7.820 6.630 0.1819 -0.2632 0.4055 223ARG HE14369 5.881 7.762 6.571 0.2609 0.5214 -0.3004 223ARG CZ14370 5.834 7.777 6.753 -0.5818 0.2281 0.0956 223ARG NH114371 5.791 7.841 6.857 0.4714 0.0187 -0.0079 223ARG HH1114372 5.726 7.917 6.848 0.5740 -0.0874 -2.1851 223ARG HH1214373 5.799 7.808 6.951 0.4211 1.0014 0.3531 223ARG NH214374 5.902 7.660 6.773 0.6679 -0.8987 -0.2819 223ARG HH2114375 5.964 7.638 6.697 1.0450 -0.5327 -0.0828 223ARG HH2214376 5.921 7.627 6.866 -0.6419 -1.7643 -0.2926 223ARG C14377 5.629 8.234 6.503 0.4179 -0.4002 0.1052 223ARG O14378 5.558 8.230 6.605 -0.0699 -0.4920 0.0515 224SER N14379 5.752 8.287 6.511 -0.1638 -0.2008 0.3845 224SER HN14380 5.807 8.280 6.427 -0.9139 -0.7900 -0.0769 224SER CA14381 5.795 8.377 6.623 -0.7703 0.2180 -0.3751 224SER HA14382 5.782 8.310 6.707 1.0185 0.7984 0.4096 224SER CB14383 5.946 8.418 6.615 -0.4474 0.0823 -0.0108 224SER HB114384 5.977 8.470 6.708 -2.4040 -0.9136 1.2615 224SER HB214385 5.962 8.492 6.533 0.7215 0.6843 0.7311 224SER OG14386 6.035 8.311 6.593 -0.1800 0.1622 0.4696 224SER HG114387 6.024 8.254 6.669 -1.9287 0.5613 0.5653 224SER C14388 5.716 8.497 6.634 0.7690 0.4008 0.0951 224SER O14389 5.660 8.523 6.741 0.2369 0.0421 0.0190 225PHE N14390 5.699 8.584 6.529 0.2615 0.1830 -0.2126 225PHE HN14391 5.747 8.558 6.446 -0.5927 -1.6112 -0.2035 225PHE CA14392 5.619 8.707 6.535 -0.0324 0.5389 -0.1968 225PHE HA14393 5.661 8.773 6.610 -0.6595 1.2490 -0.4616 225PHE CB14394 5.627 8.789 6.408 -0.2071 -0.6850 0.2286 225PHE HB114395 5.597 8.723 6.324 0.7208 -1.3444 0.4020 225PHE HB214396 5.734 8.811 6.385 -0.3403 0.7435 0.8709 225PHE CG14397 5.547 8.919 6.395 -0.2038 0.1510 0.1950 225PHE CD114398 5.608 9.036 6.452 0.0207 -0.1776 -0.0658 225PHE HD114399 5.705 9.020 6.496 -0.2216 -1.0196 0.1929 225PHE CE114400 5.546 9.160 6.463 -0.0371 0.3563 0.1065 225PHE HE114401 5.601 9.236 6.517 2.1613 -0.8275 -0.3449 225PHE CZ14402 5.421 9.176 6.407 0.4050 0.7474 0.1070 225PHE HZ14403 5.379 9.276 6.412 1.2731 1.0617 4.0224 225PHE CD214404 5.419 8.941 6.344 0.1538 -0.2671 0.8024 225PHE HD214405 5.367 8.857 6.300 -0.9654 1.1866 -0.8177 225PHE CE214406 5.356 9.071 6.345 -0.1450 -0.2517 0.2541 225PHE HE214407 5.255 9.079 6.307 0.0201 -1.1690 -0.3872 225PHE C14408 5.470 8.676 6.569 -0.5095 -0.7842 0.4302 225PHE O14409 5.413 8.757 6.645 -0.5437 0.0513 -0.0364 226GLY N14410 5.408 8.568 6.518 -0.0986 0.0558 -0.4766 226GLY HN14411 5.461 8.504 6.462 -0.0120 -0.1347 -0.1768 226GLY CA14412 5.267 8.540 6.526 -0.0452 0.7585 0.1636 226GLY HA114413 5.246 8.448 6.472 -0.6656 -0.0204 1.6935 226GLY HA214414 5.205 8.624 6.499 -0.8463 -0.3163 -1.5535 226GLY C14415 5.231 8.502 6.665 0.3856 0.7383 0.0420 226GLY O14416 5.135 8.548 6.726 0.2799 0.4118 0.6059 227ALA N14417 5.311 8.410 6.726 0.4762 0.5379 -0.5641 227ALA HN14418 5.396 8.378 6.682 0.0412 0.1816 -1.1649 227ALA CA14419 5.293 8.381 6.871 -0.0584 0.0144 -0.0838 227ALA HA14420 5.190 8.355 6.888 0.7935 -3.0768 1.0769 227ALA CB14421 5.387 8.262 6.892 -0.4025 0.2093 -0.1223 227ALA HB114422 5.349 8.206 6.980 -3.1009 -0.4512 -1.6081 227ALA HB214423 5.496 8.283 6.899 0.1031 -2.2723 0.3390 227ALA HB314424 5.378 8.190 6.808 0.8201 0.4827 -0.5108 227ALA C14425 5.325 8.496 6.956 0.1008 0.6406 0.8561 227ALA O14426 5.266 8.521 7.059 0.7042 0.5043 0.1580 228ALA N14427 5.438 8.578 6.928 -0.0965 0.1053 0.1588 228ALA HN14428 5.500 8.548 6.855 -1.7052 0.2736 -1.3515 228ALA CA14429 5.471 8.704 7.008 -0.2352 0.4876 0.2427 228ALA HA14430 5.480 8.671 7.111 0.2243 -0.8446 -0.2091 228ALA CB14431 5.603 8.776 6.964 -0.2241 -0.4251 0.1772 228ALA HB114432 5.589 8.811 6.859 -0.7146 -2.5660 -0.5104 228ALA HB214433 5.684 8.701 6.956 -2.9428 -3.6143 0.2060 228ALA HB314434 5.618 8.870 7.022 -1.6880 1.0270 -1.6670 228ALA C14435 5.363 8.803 7.019 0.7270 -0.3164 0.3778 228ALA O14436 5.339 8.860 7.123 0.2790 -0.5811 -0.6162 229VAL N14437 5.292 8.820 6.907 0.5521 0.3132 0.3769 229VAL HN14438 5.328 8.787 6.820 -2.5381 -1.0136 -0.5330 229VAL CA14439 5.175 8.907 6.894 -0.0406 0.5281 -0.1023 229VAL HA14440 5.200 8.999 6.944 1.1624 -0.2811 0.8565 229VAL CB14441 5.123 8.935 6.746 -0.2524 -0.6097 -0.1898 229VAL HB14442 5.137 8.837 6.694 -1.3044 -1.9290 1.8988 229VAL CG114443 4.970 8.976 6.727 0.1101 -0.5358 -0.2098 229VAL HG1114444 4.954 9.078 6.767 1.3071 0.1059 -1.3115 229VAL HG1214445 4.906 8.901 6.778 -0.2842 0.3332 0.5872 229VAL HG1314446 4.943 8.968 6.620 -1.3605 -1.3274 0.1938 229VAL CG214447 5.212 9.042 6.689 0.4480 -0.3634 0.2742 229VAL HG2114448 5.164 9.085 6.599 1.5264 0.4269 0.0583 229VAL HG2214449 5.307 9.003 6.646 0.8088 -0.0741 0.7902 229VAL HG2314450 5.231 9.131 6.752 -0.0066 0.2663 -0.4752 229VAL C14451 5.060 8.851 6.988 -0.0318 -0.0226 1.2487 229VAL O14452 4.996 8.934 7.057 -0.3887 0.1317 -0.2176 230ILE N14453 5.037 8.718 6.992 -0.0932 0.3575 0.0527 230ILE HN14454 5.090 8.655 6.936 0.5047 0.8175 0.0823 230ILE CA14455 4.928 8.663 7.064 -0.0388 -0.3295 -0.3429 230ILE HA14456 4.839 8.724 7.056 -0.7181 -1.3375 -0.6354 230ILE CB14457 4.879 8.534 7.003 -0.6746 -0.3021 -0.2697 230ILE HB14458 4.966 8.464 7.001 -0.4922 -0.0552 -1.4868 230ILE CG214459 4.778 8.462 7.089 0.4374 -1.3038 -0.1389 230ILE HG2114460 4.812 8.414 7.183 -0.6511 -1.7170 0.0592 230ILE HG2214461 4.734 8.385 7.022 1.5963 -2.8342 0.8004 230ILE HG2314462 4.696 8.532 7.115 2.1932 2.0588 -2.8533 230ILE CG114463 4.835 8.555 6.858 -0.5361 -0.1870 -0.2429 230ILE HG1114464 4.805 8.456 6.817 -2.3850 0.9252 -1.7438 230ILE HG1214465 4.930 8.570 6.801 -0.6381 -2.5845 -1.1784 230ILE CD14466 4.719 8.649 6.842 -0.0438 -0.0869 -0.2080 230ILE HD114467 4.633 8.636 6.911 1.1872 0.7425 1.5548 230ILE HD214468 4.685 8.667 6.737 0.7829 -0.3413 -0.5293 230ILE HD314469 4.758 8.748 6.875 0.8804 -0.4531 -0.1760 230ILE C14470 4.963 8.646 7.215 -0.4112 0.6895 0.1972 230ILE O14471 4.880 8.664 7.308 -0.3835 0.4025 -0.5104 231ILE N14472 5.089 8.608 7.250 0.2388 -0.4629 0.8185 231ILE HN14473 5.153 8.575 7.180 -0.6186 0.5566 -0.4954 231ILE CA14474 5.121 8.601 7.394 -0.3431 -0.4612 0.1903 231ILE HA14475 5.038 8.554 7.446 0.7012 -1.9571 0.5684 231ILE CB14476 5.244 8.513 7.410 0.3820 0.3509 0.1057 231ILE HB14477 5.236 8.440 7.326 -0.3300 1.6858 -1.0326 231ILE CG214478 5.377 8.596 7.385 0.8800 -0.2332 -0.3356 231ILE HG2114479 5.404 8.651 7.478 0.8463 0.5370 -0.7787 231ILE HG2214480 5.371 8.661 7.296 -0.6355 1.1785 0.7459 231ILE HG2314481 5.467 8.531 7.374 1.3640 -0.2161 2.5891 231ILE CG114482 5.241 8.440 7.540 -0.4289 0.9499 0.2196 231ILE HG1114483 5.216 8.507 7.626 0.6077 -0.1969 1.4564 231ILE HG1214484 5.345 8.405 7.559 -0.3408 1.0213 -0.1308 231ILE CD14485 5.148 8.320 7.545 -0.1998 -0.0777 0.2116 231ILE HD114486 5.179 8.257 7.460 1.6862 -0.5499 1.1992 231ILE HD214487 5.053 8.364 7.508 0.4133 -0.3363 -1.7408 231ILE HD314488 5.146 8.271 7.645 2.9695 0.7320 0.7870 231ILE C14489 5.141 8.741 7.454 0.2271 -0.0309 -0.9894 231ILE O14490 5.117 8.762 7.576 -0.1591 -0.4405 -0.0039 232ASN N14491 5.176 8.838 7.370 0.0396 0.0750 0.3074 232ASN HN14492 5.192 8.817 7.274 -0.2255 0.1563 0.2437 232ASN CA14493 5.209 8.972 7.401 -0.7742 -0.4504 -0.3799 232ASN HA14494 5.291 9.003 7.337 0.2252 -1.3817 0.4037 232ASN CB14495 5.093 9.071 7.374 -0.1097 -0.5481 0.5365 232ASN HB114496 5.008 9.061 7.445 -0.1831 -0.8213 0.4112 232ASN HB214497 5.052 9.054 7.272 -1.0715 0.8859 0.6498 232ASN CG14498 5.144 9.218 7.372 0.6011 -0.1425 -0.5445 232ASN OD114499 5.259 9.229 7.332 0.0981 -0.0890 0.2184 232ASN ND214500 5.071 9.326 7.411 -0.9953 1.2828 -0.0929 232ASN HD2114501 5.114 9.413 7.388 0.0464 0.7553 -0.2330 232ASN HD2214502 4.978 9.309 7.442 0.1003 1.2853 3.7649 232ASN C14503 5.269 8.995 7.542 0.4031 -0.4417 -0.1749 232ASN O14504 5.215 9.062 7.631 -0.4067 0.0587 0.4329 233ASP N14505 5.383 8.936 7.557 -0.3932 0.3675 -0.7607 233ASP HN14506 5.416 8.887 7.477 1.0373 2.3846 -1.5113 233ASP CA14507 5.479 8.933 7.669 0.6230 -0.1745 -0.6455 233ASP HA14508 5.437 8.986 7.754 -1.7858 -0.8472 -1.3503 233ASP CB14509 5.518 8.787 7.717 0.0398 0.7541 -0.6132 233ASP HB114510 5.588 8.731 7.651 1.0028 0.3719 0.7081 233ASP HB214511 5.424 8.730 7.730 1.1643 -0.6606 2.0209 233ASP CG14512 5.589 8.770 7.854 -0.0181 0.5263 -1.3512 233ASP OD114513 5.600 8.648 7.893 -0.1630 0.6964 0.1295 233ASP OD214514 5.600 8.867 7.926 -0.1220 -1.0250 -0.8199 233ASP C14515 5.608 9.003 7.620 -0.4946 0.0556 -0.0097 233ASP O14516 5.663 8.977 7.515 0.0688 -0.1969 -0.4933 234LYS N14517 5.658 9.098 7.703 -0.1752 0.1600 -1.3252 234LYS HN14518 5.609 9.114 7.789 1.6398 2.5481 -0.6543 234LYS CA14519 5.774 9.184 7.689 -0.1474 -0.3390 -0.0484 234LYS HA14520 5.753 9.222 7.590 -0.7541 -1.7774 -0.4942 234LYS CB14521 5.773 9.304 7.787 0.4001 0.5639 0.1571 234LYS HB114522 5.740 9.272 7.888 1.1851 -0.9717 -0.0547 234LYS HB214523 5.691 9.368 7.747 0.8556 0.6049 -0.7308 234LYS CG14524 5.897 9.389 7.808 -0.1074 -0.6412 0.0415 234LYS HG114525 5.850 9.477 7.854 -0.0825 -1.3404 1.4468 234LYS HG214526 5.930 9.421 7.706 -2.0361 1.0019 -0.1181 234LYS CD14527 6.009 9.332 7.889 1.0339 0.0195 0.0570 234LYS HD114528 6.073 9.267 7.825 2.4394 2.1260 -0.8219 234LYS HD214529 5.971 9.283 7.980 0.6935 0.2657 0.0508 234LYS CE14530 6.109 9.450 7.932 -0.2564 -0.2659 -0.2750 234LYS HE114531 6.191 9.405 7.991 0.5799 2.2067 0.5547 234LYS HE214532 6.073 9.532 7.997 1.9233 -0.3039 1.0789 234LYS NZ14533 6.177 9.513 7.815 0.2566 -0.0110 0.6943 234LYS HZ114534 6.234 9.445 7.761 0.6308 0.2889 0.7095 234LYS HZ214535 6.247 9.583 7.845 -0.9199 1.6998 -0.3255 234LYS HZ314536 6.117 9.571 7.753 0.0286 0.2311 1.1359 234LYS C14537 5.903 9.107 7.667 -1.1926 0.0023 -0.4168 234LYS O14538 5.977 9.154 7.586 -0.1364 0.6618 -0.1396 235LYS N14539 5.937 8.987 7.729 0.4185 -0.5939 0.1704 235LYS HN14540 5.901 8.961 7.818 0.3359 0.8489 0.5913 235LYS CA14541 6.049 8.913 7.689 -0.4549 0.2909 -0.3369 235LYS HA14542 6.134 8.980 7.702 1.9777 -2.3548 -1.4363 235LYS CB14543 6.050 8.795 7.787 -0.1432 -0.6686 -0.1855 235LYS HB114544 5.952 8.744 7.787 -0.8542 0.6330 -0.7222 235LYS HB214545 6.064 8.841 7.887 1.6204 -0.0845 -0.6585 235LYS CG14546 6.163 8.692 7.775 -0.3101 0.4792 -0.3858 235LYS HG114547 6.129 8.631 7.688 1.3931 -1.6737 0.3616 235LYS HG214548 6.152 8.635 7.870 -1.6059 0.0991 -0.7408 235LYS CD14549 6.299 8.763 7.759 0.3069 0.2293 -0.4346 235LYS HD114550 6.308 8.833 7.845 -1.6585 2.5972 -1.9952 235LYS HD214551 6.319 8.808 7.660 2.4467 0.9993 0.2928 235LYS CE14552 6.414 8.662 7.784 0.7515 -0.7602 -0.1206 235LYS HE114553 6.399 8.584 7.706 -1.4178 -1.2045 0.6665 235LYS HE214554 6.408 8.612 7.883 -1.1589 0.4779 0.4230 235LYS NZ14555 6.544 8.727 7.777 -0.0472 -0.0535 0.0941 235LYS HZ114556 6.555 8.804 7.847 0.6150 1.6575 -1.8117 235LYS HZ214557 6.554 8.760 7.679 -1.7394 0.5132 0.0792 235LYS HZ314558 6.618 8.656 7.796 -0.4051 -0.6002 -0.5197 235LYS C14559 6.053 8.861 7.540 -0.0861 0.0770 -0.4625 235LYS O14560 6.156 8.866 7.478 -0.1510 0.3239 -1.0383 236ALA N14561 5.935 8.816 7.486 -0.6141 -0.4269 0.0431 236ALA HN14562 5.856 8.825 7.546 -0.0891 -0.0487 0.6910 236ALA CA14563 5.907 8.754 7.361 -0.1952 0.2052 0.2236 236ALA HA14564 5.968 8.666 7.358 0.7303 0.8296 0.3062 236ALA CB14565 5.762 8.714 7.348 0.0446 1.1619 0.3316 236ALA HB114566 5.695 8.802 7.354 0.1951 1.2213 1.3371 236ALA HB214567 5.735 8.653 7.436 -0.4614 -0.5161 -0.9424 236ALA HB314568 5.740 8.650 7.260 -1.4745 -1.9617 2.7841 236ALA C14569 5.946 8.853 7.256 0.1587 0.1202 0.0143 236ALA O14570 6.009 8.813 7.158 0.5333 0.2258 0.0237 237TRP N14571 5.909 8.982 7.277 0.2455 0.2177 0.5891 237TRP HN14572 5.856 8.992 7.361 2.3047 0.7873 1.8994 237TRP CA14573 5.960 9.106 7.218 -0.2189 0.0074 -0.5061 237TRP HA14574 5.956 9.102 7.110 -2.6037 -0.7661 -0.4512 237TRP CB14575 5.869 9.231 7.256 -0.2693 0.1120 0.7323 237TRP HB114576 5.909 9.324 7.212 1.3450 -0.2331 1.3810 237TRP HB214577 5.868 9.239 7.367 -0.8962 -1.1026 0.8379 237TRP CG14578 5.731 9.203 7.202 -0.2085 0.5145 -0.1330 237TRP CD114579 5.618 9.195 7.282 -0.7208 -0.2490 0.3706 237TRP HD114580 5.627 9.185 7.389 -0.6741 -2.2227 0.2358 237TRP NE114581 5.515 9.160 7.197 0.3248 -0.1909 -0.5526 237TRP HE114582 5.433 9.112 7.221 -1.4197 2.0214 -1.7090 237TRP CE214583 5.550 9.153 7.069 0.3607 -0.3040 0.1217 237TRP CD214584 5.693 9.179 7.071 0.7444 0.6022 0.2693 237TRP CE314585 5.758 9.176 6.946 0.2556 -0.3683 0.7988 237TRP HE314586 5.864 9.195 6.933 0.4144 -1.9619 -0.5562 237TRP CZ314587 5.691 9.130 6.829 0.0485 -0.0256 -0.0664 237TRP HZ314588 5.750 9.116 6.740 -1.5216 -0.6093 -1.0747 237TRP CZ214589 5.489 9.108 6.955 0.4751 -0.4692 -0.0411 237TRP HZ214590 5.384 9.084 6.966 0.6180 -0.3251 2.0242 237TRP CH214591 5.559 9.109 6.832 -0.1153 0.8371 -0.6004 237TRP HH214592 5.508 9.075 6.742 -0.1725 -2.2265 0.4614 237TRP C14593 6.109 9.143 7.243 -0.4359 -0.3592 0.1874 237TRP O14594 6.174 9.194 7.150 0.5707 -0.2860 0.1644 238ASP N14595 6.168 9.132 7.366 0.0017 -0.6561 0.0086 238ASP HN14596 6.114 9.092 7.440 0.0738 -1.7464 -0.5255 238ASP CA14597 6.306 9.163 7.393 0.2865 0.3028 0.1208 238ASP HA14598 6.327 9.259 7.350 1.6437 0.1901 0.4979 238ASP CB14599 6.343 9.163 7.547 -0.0110 -0.3449 -0.8019 238ASP HB114600 6.452 9.156 7.564 -0.1601 2.0865 2.1343 238ASP HB214601 6.291 9.081 7.602 1.3783 -0.5031 0.3478 238ASP CG14602 6.324 9.298 7.621 0.1578 0.1630 -0.2462 238ASP OD114603 6.326 9.409 7.557 -0.6766 0.4817 -0.5724 238ASP OD214604 6.309 9.290 7.745 -0.2362 0.2805 -0.1861 238ASP C14605 6.397 9.072 7.314 0.0984 -0.3042 -0.4638 238ASP O14606 6.484 9.112 7.241 -0.1476 -0.0538 0.4368 239ASP N14607 6.382 8.942 7.307 -0.0424 0.1886 -0.5082 239ASP HN14608 6.321 8.889 7.366 1.2525 1.0333 1.7304 239ASP CA14609 6.471 8.849 7.232 -0.7007 0.2252 -0.1400 239ASP HA14610 6.565 8.898 7.210 -0.6486 0.0910 -0.2174 239ASP CB14611 6.495 8.717 7.316 -0.2791 -0.1477 -0.2734 239ASP HB114612 6.567 8.658 7.255 -2.1011 1.1507 -3.9692 239ASP HB214613 6.398 8.664 7.328 -0.2174 -0.4840 -1.2038 239ASP CG14614 6.554 8.732 7.460 0.1808 0.2259 0.2350 239ASP OD114615 6.572 8.841 7.518 0.5291 -0.3930 0.1649 239ASP OD214616 6.571 8.625 7.522 1.1665 -0.1354 -0.1297 239ASP C14617 6.421 8.829 7.092 -0.3589 0.0984 -0.3761 239ASP O14618 6.478 8.748 7.018 0.0779 0.3103 0.1483 240HSD N14619 6.322 8.901 7.049 0.2204 -0.0399 0.0292 240HSD HN14620 6.270 8.953 7.116 -2.1227 -1.1446 -0.8100 240HSD CA14621 6.269 8.889 6.910 -0.5930 0.8173 -0.5453 240HSD HA14622 6.241 8.784 6.912 1.3551 0.2517 1.8358 240HSD CB14623 6.145 8.983 6.893 -0.0733 0.2768 -0.1515 240HSD HB114624 6.156 9.077 6.835 0.1515 0.0947 -0.4090 240HSD HB214625 6.106 9.007 6.994 1.7376 -1.6982 1.1210 240HSD ND114626 5.974 8.803 6.867 -0.5676 0.5102 0.2956 240HSD HD114627 5.985 8.762 6.957 0.2284 0.9310 0.3972 240HSD CG14628 6.048 8.907 6.812 0.4368 0.0840 0.1653 240HSD CE114629 5.890 8.755 6.774 0.4503 0.1178 -1.1147 240HSD HE114630 5.845 8.656 6.770 0.8272 -0.0659 -0.8639 240HSD NE214631 5.895 8.830 6.665 -0.0306 0.1195 0.1516 240HSD CD214632 5.990 8.924 6.692 0.2131 -0.3979 -0.0465 240HSD HD214633 6.014 8.991 6.610 0.2821 -1.8174 -1.2389 240HSD C14634 6.370 8.908 6.793 -0.1568 -0.0551 -0.6611 240HSD O14635 6.371 8.836 6.694 -0.5066 -0.4772 0.0324 241TRP N14636 6.476 9.001 6.800 0.5481 0.0859 0.7178 241TRP HN14637 6.467 9.064 6.877 -2.9901 -1.1558 1.5166 241TRP CA14638 6.571 9.024 6.692 0.4010 -0.6999 -0.5251 241TRP HA14639 6.520 9.044 6.599 -1.6846 -1.4875 0.3965 241TRP CB14640 6.654 9.146 6.737 -0.2565 0.0482 -0.1685 241TRP HB114641 6.582 9.224 6.769 1.7708 1.7689 0.4736 241TRP HB214642 6.712 9.190 6.652 2.1382 -1.2006 0.7142 241TRP CG14643 6.753 9.139 6.847 -0.6920 -0.0429 -0.3048 241TRP CD114644 6.739 9.176 6.976 -0.3144 0.6281 0.0883 241TRP HD114645 6.647 9.188 7.030 0.8933 0.7201 2.2226 241TRP NE114646 6.862 9.162 7.045 0.7531 -0.4073 0.0784 241TRP HE114647 6.903 9.220 7.113 1.2478 -3.4220 2.5923 241TRP CE214648 6.953 9.102 6.956 0.8999 -0.2459 0.0511 241TRP CD214649 6.893 9.095 6.828 -0.5334 0.1315 -0.0605 241TRP CE314650 6.961 9.042 6.719 0.6478 0.4939 -0.3778 241TRP HE314651 6.906 9.023 6.628 1.0956 -1.1000 -0.3497 241TRP CZ314652 7.090 9.004 6.732 -0.4613 -1.1459 -0.2745 241TRP HZ314653 7.132 8.949 6.649 -0.3198 -0.0502 -0.9532 241TRP CZ214654 7.086 9.073 6.968 0.2797 0.2499 -0.4713 241TRP HZ214655 7.153 9.092 7.050 0.3048 3.6109 -1.1029 241TRP CH214656 7.155 9.015 6.859 -0.1437 -0.3035 0.0789 241TRP HH214657 7.261 8.998 6.863 0.1540 1.4429 0.3548 241TRP C14658 6.659 8.899 6.662 -0.1139 -0.2160 0.4549 241TRP O14659 6.697 8.878 6.549 0.3204 -0.0668 0.1418 242ILE N14660 6.688 8.814 6.759 -0.3358 0.2442 -0.4737 242ILE HN14661 6.652 8.838 6.848 -0.9542 0.6090 -0.8217 242ILE CA14662 6.763 8.687 6.746 0.4534 -0.7561 -0.2631 242ILE HA14663 6.862 8.714 6.712 0.1962 0.0343 -0.3973 242ILE CB14664 6.773 8.628 6.887 -0.5669 0.8204 -0.1849 242ILE HB14665 6.676 8.644 6.940 -0.4103 -1.0185 0.7219 242ILE CG214666 6.802 8.478 6.880 0.0467 0.7012 -1.1647 242ILE HG2114667 6.889 8.443 6.820 -0.8284 -1.9588 -0.9961 242ILE HG2214668 6.713 8.427 6.840 -1.2411 2.0261 -0.0867 242ILE HG2314669 6.828 8.441 6.981 1.0637 2.4014 -0.7592 242ILE CG114670 6.861 8.713 6.984 0.2331 -0.5195 0.7469 242ILE HG1114671 6.939 8.761 6.921 0.5426 -1.3644 0.4799 242ILE HG1214672 6.922 8.639 7.040 -1.5636 -0.9263 2.2749 242ILE CD14673 6.783 8.802 7.076 -0.4668 0.0041 -0.1805 242ILE HD114674 6.732 8.886 7.026 1.2116 0.7498 -0.7139 242ILE HD214675 6.863 8.843 7.142 -0.4068 0.7787 -0.7333 242ILE HD314676 6.705 8.757 7.141 -1.6916 1.1833 -0.7823 242ILE C14677 6.696 8.591 6.652 0.9735 -0.4061 -0.5955 242ILE O14678 6.754 8.525 6.566 -0.1581 -0.4835 -0.2530 243PHE N14679 6.566 8.575 6.670 0.1580 -0.0999 -0.1387 243PHE HN14680 6.521 8.618 6.747 1.6795 2.6319 -0.6371 243PHE CA14681 6.488 8.491 6.578 0.4954 -0.5110 -0.4381 243PHE HA14682 6.535 8.399 6.544 0.1448 -0.7629 -0.2432 243PHE CB14683 6.360 8.444 6.656 -0.4317 -0.2408 0.9334 243PHE HB114684 6.306 8.367 6.596 -0.0290 0.1037 0.1073 243PHE HB214685 6.291 8.529 6.677 -1.4013 -0.7350 -0.0962 243PHE CG14686 6.397 8.375 6.783 -0.7647 0.1834 0.2827 243PHE CD114687 6.486 8.265 6.782 0.6465 0.0473 0.1812 243PHE HD114688 6.514 8.220 6.688 1.8842 1.5881 -0.2268 243PHE CE114689 6.518 8.194 6.900 -0.0270 0.0146 0.0332 243PHE HE114690 6.570 8.099 6.897 0.1002 0.0562 0.9361 243PHE CZ14691 6.471 8.251 7.023 -0.3431 -0.1813 0.6865 243PHE HZ14692 6.502 8.210 7.119 1.5444 -0.7807 -0.1229 243PHE CD214693 6.358 8.436 6.905 -0.7854 -0.5074 0.3072 243PHE HD214694 6.305 8.530 6.900 -1.5267 -0.9731 -1.3675 243PHE CE214695 6.394 8.370 7.025 0.6029 0.5806 1.5653 243PHE HE214696 6.359 8.405 7.121 -0.1105 0.5543 1.3256 243PHE C14697 6.443 8.558 6.449 -0.7491 -0.4669 0.6597 243PHE O14698 6.362 8.499 6.377 -0.2483 0.0358 0.1216 244TRP N14699 6.496 8.678 6.415 0.2554 0.2320 -0.5971 244TRP HN14700 6.556 8.712 6.488 0.5970 -2.2136 0.3420 244TRP CA14701 6.465 8.745 6.283 0.6946 0.4673 0.2049 244TRP HA14702 6.400 8.683 6.223 -0.6122 1.9029 0.0679 244TRP CB14703 6.384 8.874 6.294 -0.5433 -0.0206 -0.7004 244TRP HB114704 6.400 8.924 6.196 0.0700 1.0922 -0.0504 244TRP HB214705 6.433 8.943 6.366 3.3863 0.1862 -3.3005 244TRP CG14706 6.234 8.867 6.307 0.3845 -0.0036 1.1217 244TRP CD114707 6.164 8.853 6.416 -0.0183 0.0350 0.3828 244TRP HD114708 6.204 8.837 6.515 3.2795 -2.6032 -1.2035 244TRP NE114709 6.030 8.863 6.393 -0.5555 0.4193 0.0230 244TRP HE114710 5.960 8.859 6.460 -0.7395 0.9880 -0.1263 244TRP CE214711 6.012 8.880 6.255 -1.0502 0.0329 -0.1366 244TRP CD214712 6.144 8.887 6.191 -0.0738 0.0801 -0.1955 244TRP CE314713 6.158 8.911 6.053 -0.7539 -0.3242 -0.1822 244TRP HE314714 6.259 8.915 6.013 -1.2549 0.0542 -1.4665 244TRP CZ314715 6.049 8.951 5.977 -0.1854 0.5462 0.1228 244TRP HZ314716 6.038 8.980 5.873 -1.2555 -1.2701 -0.3174 244TRP CZ214717 5.903 8.915 6.180 -0.6255 0.5267 0.1022 244TRP HZ214718 5.808 8.928 6.229 -1.0491 -0.8801 -0.3170 244TRP CH214719 5.923 8.939 6.039 0.3790 -0.3084 -0.2218 244TRP HH214720 5.835 8.970 5.985 2.6357 3.5657 -2.1513 244TRP C14721 6.597 8.762 6.207 0.4219 -0.1412 0.3795 244TRP O14722 6.611 8.724 6.090 0.4966 0.2665 0.9307 245VAL N14723 6.698 8.815 6.270 0.3424 0.7044 -0.7202 245VAL HN14724 6.692 8.826 6.369 2.5855 -0.3464 -0.4064 245VAL CA14725 6.831 8.834 6.217 0.4296 -0.0599 -0.1664 245VAL HA14726 6.824 8.880 6.119 0.4104 0.6019 0.1430 245VAL CB14727 6.913 8.922 6.304 -0.0479 0.8484 -0.3013 245VAL HB14728 6.902 8.872 6.403 -0.0420 -0.6273 -1.0318 245VAL CG114729 7.060 8.938 6.271 0.0346 -0.9475 -1.1768 245VAL HG1114730 7.100 9.035 6.308 -0.5534 -0.4955 -1.7134 245VAL HG1214731 7.075 8.939 6.161 -0.1011 1.1840 -1.2148 245VAL HG1314732 7.121 8.855 6.313 0.5603 -0.5007 -1.0377 245VAL CG214733 6.859 9.067 6.317 -0.9863 0.1114 0.3104 245VAL HG2114734 6.864 9.125 6.222 0.1786 -0.1974 0.1616 245VAL HG2214735 6.922 9.121 6.392 -1.9427 1.9148 -0.1353 245VAL HG2314736 6.757 9.068 6.360 -1.4807 -1.3792 -0.7279 245VAL C14737 6.901 8.704 6.188 0.0868 -0.7068 -0.0849 245VAL O14738 6.973 8.687 6.087 0.5954 0.2385 0.0874 246GLY N14739 6.886 8.607 6.287 -0.0942 -0.1774 -0.4322 246GLY HN14740 6.843 8.631 6.373 1.1371 0.9834 -0.0998 246GLY CA14741 6.950 8.471 6.280 -0.0962 0.7709 -0.0311 246GLY HA114742 6.937 8.406 6.365 0.8414 -1.6083 -1.6039 246GLY HA214743 7.054 8.483 6.252 -0.0837 -0.5639 -0.6556 246GLY C14744 6.901 8.391 6.165 -0.0261 0.4125 0.0687 246GLY O14745 6.984 8.351 6.078 0.5142 -0.2791 0.0266 247PRO N14746 6.770 8.368 6.141 0.1731 0.4063 0.6559 247PRO CD14747 6.665 8.386 6.250 -0.0536 -0.3671 -0.0703 247PRO HD114748 6.638 8.493 6.236 0.9034 -0.1303 -0.1217 247PRO HD214749 6.700 8.353 6.350 -1.6763 -0.9225 0.3477 247PRO CA14750 6.712 8.299 6.019 -0.1879 -0.0822 -0.1873 247PRO HA14751 6.757 8.200 6.017 -0.6381 -0.3640 1.7512 247PRO CB14752 6.560 8.288 6.046 0.2477 -0.3033 -0.4172 247PRO HB114753 6.511 8.196 6.008 -1.0832 -0.2664 1.1274 247PRO HB214754 6.504 8.374 6.003 -2.9968 -1.7458 0.6377 247PRO CG14755 6.550 8.291 6.205 0.3896 -0.1685 0.1185 247PRO HG114756 6.449 8.326 6.236 1.8659 3.8753 1.0273 247PRO HG214757 6.570 8.194 6.255 0.9418 -0.2850 -0.3108 247PRO C14758 6.739 8.369 5.885 -0.1534 0.5097 -0.1279 247PRO O14759 6.767 8.295 5.797 0.1822 -0.4638 0.3354 248PHE N14760 6.748 8.501 5.864 -0.0474 -0.8906 0.5212 248PHE HN14761 6.733 8.572 5.933 4.6391 1.3023 -0.3437 248PHE CA14762 6.774 8.564 5.735 -0.1531 -0.1036 -1.1046 248PHE HA14763 6.710 8.511 5.666 -0.5106 -3.2072 1.3680 248PHE CB14764 6.734 8.716 5.734 0.4278 0.0022 0.2794 248PHE HB114765 6.778 8.769 5.647 -0.8906 -1.0682 -1.0964 248PHE HB214766 6.754 8.769 5.830 -0.9004 1.5377 -0.2536 248PHE CG14767 6.580 8.739 5.726 0.5722 0.3194 -0.4396 248PHE CD114768 6.488 8.633 5.742 0.5519 0.2644 -0.0649 248PHE HD114769 6.532 8.538 5.767 3.1365 0.6913 -2.5210 248PHE CE114770 6.349 8.660 5.727 -0.4324 0.2621 0.0390 248PHE HE114771 6.291 8.572 5.752 0.9664 -0.4179 1.0387 248PHE CZ14772 6.303 8.786 5.692 0.0049 -0.7744 0.0846 248PHE HZ14773 6.198 8.799 5.671 0.3083 -0.2145 -1.1254 248PHE CD214774 6.530 8.866 5.700 -0.9104 -0.5844 0.5316 248PHE HD214775 6.604 8.941 5.679 -1.0086 -0.3287 1.0699 248PHE CE214776 6.399 8.888 5.676 0.5630 0.1895 -0.2042 248PHE HE214777 6.369 8.988 5.647 -1.2166 -0.6998 -1.6101 248PHE C14778 6.917 8.549 5.698 0.1261 -0.2917 0.6910 248PHE O14779 6.951 8.506 5.588 -0.1726 -0.0128 0.3837 249VAL N14780 7.019 8.578 5.787 0.3424 0.1107 0.3046 249VAL HN14781 6.994 8.616 5.876 -0.5264 4.6134 -1.5701 249VAL CA14782 7.153 8.534 5.761 0.5672 0.4431 -0.1783 249VAL HA14783 7.189 8.582 5.672 -1.7762 -0.5021 -1.7506 249VAL CB14784 7.250 8.581 5.879 0.1067 -0.2209 -0.5986 249VAL HB14785 7.220 8.543 5.979 1.1848 1.7995 0.5783 249VAL CG114786 7.390 8.531 5.852 0.0111 -0.2431 -0.8116 249VAL HG1114787 7.456 8.585 5.922 -1.6636 0.6589 0.1266 249VAL HG1214788 7.422 8.564 5.751 -0.1962 1.6850 -0.2811 249VAL HG1314789 7.407 8.422 5.869 -1.3249 -0.3569 -0.0849 249VAL CG214790 7.258 8.740 5.881 0.1681 -0.5793 0.2166 249VAL HG2114791 7.162 8.795 5.871 -0.2885 -1.4587 -0.3455 249VAL HG2214792 7.317 8.780 5.796 -1.9479 1.5290 -0.3722 249VAL HG2314793 7.307 8.773 5.976 0.5057 -2.0878 0.5990 249VAL C14794 7.169 8.385 5.728 0.4058 0.2135 0.5051 249VAL O14795 7.227 8.344 5.633 -0.4071 0.1284 -0.5275 250GLY N14796 7.094 8.295 5.796 0.1790 -0.8911 -0.5000 250GLY HN14797 7.036 8.328 5.871 1.1089 -2.0953 0.8159 250GLY CA14798 7.099 8.152 5.776 -0.1981 0.0879 0.4297 250GLY HA114799 7.032 8.097 5.840 0.1897 -0.0398 0.7303 250GLY HA214800 7.205 8.135 5.792 0.1645 -0.1571 -1.8546 250GLY C14801 7.061 8.107 5.644 0.3234 0.4558 -0.1649 250GLY O14802 7.135 8.038 5.568 -0.6088 -0.4249 0.1650 251ALA N14803 6.941 8.153 5.603 0.1464 -0.6160 -0.0542 251ALA HN14804 6.882 8.210 5.660 -0.2037 -0.4806 -0.5416 251ALA CA14805 6.881 8.137 5.473 0.1112 0.3367 -0.1026 251ALA HA14806 6.885 8.033 5.445 1.7647 0.4487 -0.4160 251ALA CB14807 6.739 8.194 5.469 0.4120 -0.0353 -0.4210 251ALA HB114808 6.679 8.159 5.556 2.0496 -1.3710 0.2206 251ALA HB214809 6.685 8.167 5.377 -2.9635 -2.0786 1.9392 251ALA HB314810 6.742 8.305 5.474 -0.4914 0.1827 -3.1073 251ALA C14811 6.959 8.198 5.359 0.5296 0.4772 -0.4531 251ALA O14812 6.985 8.125 5.265 0.3491 0.3153 -0.2869 252LEU N14813 7.013 8.315 5.373 -0.1721 0.1540 0.0950 252LEU HN14814 6.982 8.362 5.455 -0.0806 2.5410 -1.1515 252LEU CA14815 7.117 8.374 5.297 -0.3189 0.1088 -0.0143 252LEU HA14816 7.081 8.394 5.197 0.0525 2.2067 0.2369 252LEU CB14817 7.146 8.522 5.352 -0.4142 -0.2329 -0.0887 252LEU HB114818 7.157 8.499 5.460 0.4777 0.9217 0.0918 252LEU HB214819 7.055 8.585 5.350 -0.0653 0.2978 0.3703 252LEU CG14820 7.267 8.617 5.306 0.3420 0.7332 0.4277 252LEU HG14821 7.340 8.541 5.271 -2.2282 -0.5181 -2.7592 252LEU CD114822 7.240 8.706 5.182 -0.0964 0.1671 0.4471 252LEU HD1114823 7.229 8.656 5.083 -0.2667 -0.0763 0.5873 252LEU HD1214824 7.327 8.774 5.170 0.9959 -0.4104 4.0251 252LEU HD1314825 7.151 8.772 5.193 0.4153 1.7965 -3.4488 252LEU CD214826 7.320 8.705 5.425 0.1883 1.0317 0.0418 252LEU HD2114827 7.417 8.753 5.400 -1.1585 3.0459 -1.5885 252LEU HD2214828 7.344 8.637 5.510 4.7781 1.4946 -0.6382 252LEU HD2314829 7.251 8.783 5.466 -0.5895 -0.6251 2.0841 252LEU C14830 7.253 8.305 5.282 -0.1349 0.7991 0.1629 252LEU O14831 7.309 8.300 5.176 -0.1831 -0.1410 0.1646 253ALA N14832 7.308 8.255 5.394 0.6499 0.5036 0.1597 253ALA HN14833 7.263 8.270 5.482 -1.1650 1.3775 -0.8634 253ALA CA14834 7.427 8.180 5.397 -0.3659 0.0910 0.0236 253ALA HA14835 7.503 8.234 5.343 2.0625 -0.1776 2.8770 253ALA CB14836 7.474 8.145 5.543 0.2329 -0.0164 -0.4600 253ALA HB114837 7.545 8.062 5.559 -2.4935 -2.5173 -0.5293 253ALA HB214838 7.384 8.116 5.600 -0.3832 -2.8379 -2.6444 253ALA HB314839 7.509 8.240 5.589 -0.4426 1.0677 -2.0609 253ALA C14840 7.409 8.050 5.313 -0.0567 -0.7501 -0.5371 253ALA O14841 7.497 8.015 5.233 -0.1285 0.0604 -0.4325 254ALA N14842 7.296 7.983 5.331 0.1238 0.5073 -0.2551 254ALA HN14843 7.238 8.004 5.410 -1.9891 -0.7622 -1.3644 254ALA CA14844 7.251 7.864 5.259 -0.2891 -0.6593 -0.3022 254ALA HA14845 7.329 7.790 5.257 0.9256 0.5826 -2.4686 254ALA CB14846 7.122 7.818 5.316 0.2744 -0.6390 -0.5361 254ALA HB114847 7.038 7.887 5.290 0.3866 -0.6376 -0.9117 254ALA HB214848 7.129 7.812 5.426 -2.6004 1.5840 -0.1014 254ALA HB314849 7.087 7.720 5.276 -2.2335 -0.4873 1.0720 254ALA C14850 7.228 7.901 5.111 -0.5045 0.7637 0.0399 254ALA O14851 7.264 7.818 5.032 0.2097 -0.6293 0.6419 255ALA N14852 7.175 8.020 5.077 0.0808 0.4997 0.1100 255ALA HN14853 7.118 8.076 5.136 0.7694 2.2913 -0.8200 255ALA CA14854 7.161 8.066 4.943 -0.4316 -0.7254 0.2530 255ALA HA14855 7.112 7.988 4.886 -2.6509 0.2155 0.7665 255ALA CB14856 7.059 8.184 4.934 0.8436 0.1250 0.1275 255ALA HB114857 7.102 8.264 4.998 0.1521 1.0836 -0.5635 255ALA HB214858 6.959 8.152 4.971 -0.1465 2.2402 -0.5604 255ALA HB314859 7.033 8.224 4.834 0.1656 0.8236 0.5711 255ALA C14860 7.296 8.107 4.875 0.3515 1.1004 0.1907 255ALA O14861 7.314 8.074 4.758 -0.3037 -0.2444 0.2431 256ALA N14862 7.385 8.178 4.940 -0.4737 -0.7473 0.1652 256ALA HN14863 7.360 8.215 5.029 -0.9956 0.1083 -0.3263 256ALA CA14864 7.517 8.204 4.887 -0.3309 -0.0022 0.1025 256ALA HA14865 7.502 8.243 4.788 -0.1377 2.2808 0.9065 256ALA CB14866 7.599 8.307 4.961 -0.1009 0.1056 0.2821 256ALA HB114867 7.562 8.411 4.956 -1.6377 -0.3907 0.7481 256ALA HB214868 7.700 8.329 4.918 -0.1380 2.4710 1.2732 256ALA HB314869 7.599 8.294 5.071 1.7199 0.9225 0.4215 256ALA C14870 7.597 8.070 4.860 0.9869 -0.0238 -0.7313 256ALA O14871 7.662 8.043 4.759 -0.3834 -0.4781 0.3274 257TYR N14872 7.590 7.981 4.965 0.0598 -0.7121 -0.1268 257TYR HN14873 7.531 8.002 5.042 0.6231 1.1498 -0.1640 257TYR CA14874 7.653 7.850 4.956 -0.7368 -0.1523 -0.9199 257TYR HA14875 7.758 7.859 4.931 -0.9614 -2.4987 -3.1730 257TYR CB14876 7.651 7.790 5.096 -0.4496 -0.4608 -0.4935 257TYR HB114877 7.542 7.798 5.117 -0.4994 -1.0764 -0.5019 257TYR HB214878 7.689 7.853 5.179 -0.6048 -0.8388 -0.1361 257TYR CG14879 7.690 7.644 5.106 0.1387 0.0667 0.5811 257TYR CD114880 7.821 7.600 5.083 -0.7176 -0.0669 -0.1174 257TYR HD114881 7.889 7.675 5.045 0.6823 -1.3882 -0.3336 257TYR CE114882 7.863 7.470 5.096 -0.2351 -0.0178 -0.5121 257TYR HE114883 7.958 7.425 5.073 -1.9403 -3.3036 -1.7863 257TYR CZ14884 7.764 7.374 5.140 0.4391 -0.3039 0.5132 257TYR OH14885 7.810 7.240 5.149 -0.0353 0.0440 0.0486 257TYR HH14886 7.734 7.182 5.150 0.6901 -1.0023 2.2586 257TYR CD214887 7.599 7.551 5.145 -0.3948 0.1336 -0.8165 257TYR HD214888 7.501 7.586 5.173 -0.3669 -0.0277 -0.5213 257TYR CE214889 7.632 7.417 5.160 -0.1851 -0.3482 -1.0236 257TYR HE214890 7.562 7.342 5.193 -1.0364 0.8827 0.0577 257TYR C14891 7.605 7.763 4.835 0.3757 0.5351 -0.2417 257TYR O14892 7.690 7.716 4.760 0.1980 0.4962 -0.4487 258HSD N14893 7.473 7.738 4.817 1.2040 0.0047 0.3275 258HSD HN14894 7.405 7.777 4.879 0.6732 -0.1032 -0.1824 258HSD CA14895 7.436 7.654 4.698 -0.2302 -0.1099 0.0704 258HSD HA14896 7.497 7.566 4.703 0.0895 0.1416 0.6905 258HSD CB14897 7.288 7.616 4.711 0.2214 0.0404 -0.1359 258HSD HB114898 7.219 7.702 4.707 0.2402 0.0337 -0.7812 258HSD HB214899 7.284 7.563 4.808 2.7386 0.8364 0.4945 258HSD ND114900 7.178 7.528 4.500 0.0504 -0.0636 0.6585 258HSD HD114901 7.173 7.617 4.455 0.2517 0.6933 2.0523 258HSD CG14902 7.226 7.510 4.625 -0.2424 -0.3442 -0.4661 258HSD CE114903 7.136 7.412 4.454 -0.1131 0.5218 -0.3144 258HSD HE114904 7.086 7.399 4.358 -2.4550 -1.7519 1.0502 258HSD NE214905 7.141 7.315 4.544 -0.0702 -0.5034 0.5470 258HSD CD214906 7.202 7.382 4.655 -0.0029 -0.0348 0.6310 258HSD HD214907 7.224 7.325 4.744 -1.1786 0.5953 1.3504 258HSD C14908 7.452 7.725 4.566 0.9170 0.5383 0.3466 258HSD O14909 7.507 7.665 4.474 -0.1033 0.3313 -0.0477 259GLN N14910 7.413 7.852 4.559 0.0311 0.1499 -0.2183 259GLN HN14911 7.382 7.904 4.638 -0.6050 1.0944 -1.0670 259GLN CA14912 7.426 7.919 4.430 -0.0475 0.0784 -0.1085 259GLN HA14913 7.390 7.855 4.350 1.4059 -1.5559 0.4624 259GLN CB14914 7.331 8.039 4.428 0.3971 -0.4158 -0.5778 259GLN HB114915 7.350 8.107 4.342 0.8222 -0.0091 -0.1717 259GLN HB214916 7.345 8.095 4.523 -2.1049 0.2001 -0.5138 259GLN CG14917 7.181 8.000 4.431 -1.0897 0.3942 0.1986 259GLN HG114918 7.116 8.091 4.432 -0.0619 1.1375 0.4619 259GLN HG214919 7.156 7.945 4.524 -2.1877 1.3508 0.5050 259GLN CD14920 7.137 7.906 4.325 0.4994 0.0526 0.5924 259GLN OE114921 7.118 7.786 4.352 -0.1552 -0.0432 -0.3204 259GLN NE214922 7.117 7.957 4.201 0.1726 0.4458 -0.6070 259GLN HE2114923 7.076 7.901 4.129 1.4809 -1.7263 0.2318 259GLN HE2214924 7.143 8.050 4.175 1.2824 0.1229 -0.7364 259GLN C14925 7.567 7.962 4.392 -0.2689 -0.4247 0.3689 259GLN O14926 7.607 7.966 4.275 -0.1792 -0.1777 -0.3076 260TYR N14927 7.657 7.990 4.489 0.8438 -0.5322 -0.8134 260TYR HN14928 7.632 7.993 4.585 1.5147 0.0408 -0.6498 260TYR CA14929 7.791 8.042 4.451 -0.3395 -1.1760 0.3229 260TYR HA14930 7.800 8.053 4.344 -1.1624 -3.6662 -0.0717 260TYR CB14931 7.820 8.179 4.518 -0.7753 -0.0894 1.0393 260TYR HB114932 7.910 8.226 4.472 -0.6946 0.7638 2.0273 260TYR HB214933 7.846 8.168 4.625 -2.7427 1.3732 1.7422 260TYR CG14934 7.701 8.273 4.508 -0.1767 -0.3727 0.5804 260TYR CD114935 7.614 8.281 4.399 0.0667 0.2365 -0.0636 260TYR HD114936 7.623 8.214 4.314 -0.0074 -1.3565 1.1455 260TYR CE114937 7.504 8.370 4.396 0.2543 -0.3041 0.4622 260TYR HE114938 7.440 8.371 4.309 -0.4666 0.3587 0.9906 260TYR CZ14939 7.488 8.460 4.501 0.0715 -0.4180 0.1735 260TYR OH14940 7.379 8.556 4.492 0.2044 0.2530 0.3827 260TYR HH14941 7.333 8.538 4.410 -0.6326 0.5002 0.7924 260TYR CD214942 7.683 8.368 4.614 -0.0800 -0.4330 -0.9860 260TYR HD214943 7.746 8.365 4.703 0.6461 -2.2210 -1.5003 260TYR CE214944 7.582 8.464 4.607 0.0560 0.1345 0.0439 260TYR HE214945 7.568 8.534 4.688 0.3077 -0.6523 0.7828 260TYR C14946 7.904 7.944 4.479 0.1263 -0.4773 1.0709 260TYR O14947 7.986 7.922 4.389 -0.3968 0.0793 -0.6209 261ILE N14948 7.913 7.891 4.600 0.2333 -0.1186 -0.5641 261ILE HN14949 7.856 7.924 4.675 2.1085 0.9785 0.4905 261ILE CA14950 8.017 7.790 4.632 0.0063 0.4591 0.6808 261ILE HA14951 8.109 7.833 4.596 0.5691 -0.2693 1.2140 261ILE CB14952 8.051 7.756 4.775 0.0939 0.5699 0.2832 261ILE HB14953 7.966 7.705 4.825 0.3778 1.2499 1.4735 261ILE CG214954 8.188 7.680 4.779 0.4287 0.5541 0.2573 261ILE HG2114955 8.237 7.676 4.879 1.8730 1.9585 -0.3446 261ILE HG2214956 8.266 7.731 4.718 -1.0208 1.9590 -0.4937 261ILE HG2314957 8.180 7.580 4.732 -0.2544 2.2299 -3.5796 261ILE CG114958 8.065 7.879 4.872 -0.2641 0.8162 -0.7738 261ILE HG1114959 8.080 7.844 4.976 -0.8311 0.1413 -0.9106 261ILE HG1214960 7.965 7.926 4.883 -0.6696 -0.3512 1.0365 261ILE CD14961 8.165 7.983 4.820 -0.4948 -0.7420 -0.2416 261ILE HD114962 8.173 8.073 4.884 1.0945 -0.6981 -0.4785 261ILE HD214963 8.135 8.012 4.717 0.2616 0.6007 -0.1014 261ILE HD314964 8.272 7.953 4.819 0.2351 0.9535 4.0613 261ILE C14965 7.997 7.661 4.551 1.3065 0.3549 0.2819 261ILE O14966 8.083 7.627 4.473 -0.8830 -0.3874 -0.8465 262LEU N14967 7.883 7.595 4.559 0.2784 0.4520 0.5638 262LEU HN14968 7.816 7.619 4.629 -2.0505 0.8435 -1.6603 262LEU CA14969 7.879 7.465 4.490 -0.1208 0.6970 0.3033 262LEU HA14970 7.976 7.421 4.475 -1.1941 -0.7912 -3.3421 262LEU CB14971 7.792 7.364 4.569 -0.2483 0.6604 0.2853 262LEU HB114972 7.796 7.257 4.540 -0.4967 0.3133 1.5002 262LEU HB214973 7.683 7.380 4.552 -0.5546 -2.0596 -0.9500 262LEU CG14974 7.817 7.341 4.722 -0.1973 0.6139 -0.3471 262LEU HG14975 7.798 7.436 4.777 0.3705 0.4689 0.1074 262LEU CD114976 7.723 7.230 4.788 0.9173 0.0716 -0.4604 262LEU HD1114977 7.730 7.222 4.899 -3.0053 -0.3122 -0.0984 262LEU HD1214978 7.739 7.129 4.744 1.8923 0.2225 -0.4657 262LEU HD1314979 7.614 7.251 4.781 0.9463 2.0089 2.7265 262LEU CD214980 7.957 7.303 4.770 -0.2021 0.0496 0.0037 262LEU HD2114981 7.980 7.198 4.742 -1.2858 -0.1760 -0.0826 262LEU HD2214982 7.962 7.306 4.881 0.2263 -2.1130 0.0710 262LEU HD2314983 8.039 7.365 4.729 2.1889 -1.5908 2.0430 262LEU C14984 7.810 7.476 4.353 0.1249 0.0682 0.4517 262LEU O14985 7.832 7.383 4.278 0.0752 -0.2950 0.0267 263ARG N14986 7.744 7.587 4.324 0.0008 0.0745 -0.2878 263ARG HN14987 7.735 7.648 4.402 -0.0706 -0.0763 -0.1763 263ARG CA14988 7.673 7.619 4.202 -0.0549 -0.1867 0.0604 263ARG HA14989 7.607 7.703 4.222 1.6832 0.8013 1.9605 263ARG CB14990 7.765 7.677 4.093 -0.0978 0.0295 -0.2341 263ARG HB114991 7.708 7.700 4.000 -0.5339 0.7440 0.2056 263ARG HB214992 7.828 7.590 4.064 -3.6168 -2.8755 0.0763 263ARG CG14993 7.854 7.798 4.129 0.9857 -0.0319 -0.1208 263ARG HG114994 7.930 7.765 4.202 -2.0277 -2.9125 1.9691 263ARG HG214995 7.787 7.869 4.183 0.1465 1.3108 -2.7230 263ARG CD14996 7.886 7.871 4.005 0.3499 -0.0106 -0.2694 263ARG HD114997 7.800 7.936 3.978 0.0360 -0.4444 -0.3236 263ARG HD214998 7.913 7.795 3.928 1.4677 -0.5122 0.5880 263ARG NE14999 8.011 7.950 4.029 -0.3558 -0.0935 -0.7478 263ARG HE15000 8.094 7.923 3.980 1.6288 -0.5950 2.5609 263ARG CZ15001 8.025 8.069 4.088 0.1854 0.5090 0.0938 263ARG NH115002 7.928 8.138 4.134 0.2004 -0.0230 0.0869 263ARG HH1115003 7.832 8.110 4.123 -0.8020 1.7714 2.9880 263ARG HH1215004 7.957 8.225 4.174 -1.0323 -0.3439 1.7595 263ARG NH215005 8.142 8.117 4.108 0.0679 0.0538 0.0756 263ARG HH2115006 8.213 8.049 4.087 0.4420 1.2319 -3.0476 263ARG HH2215007 8.149 8.198 4.166 -2.1412 -0.3294 0.9561 263ARG C15008 7.594 7.506 4.143 -0.3087 0.1157 -0.5035 263ARG O15009 7.617 7.465 4.026 0.6315 -0.5851 -0.3848 264ALA N15010 7.501 7.457 4.230 -0.1771 -0.7560 -0.4931 264ALA HN15011 7.490 7.510 4.314 0.1431 -1.0139 -0.2842 264ALA CA15012 7.425 7.342 4.198 0.2512 -1.3847 -1.2950 264ALA HA15013 7.454 7.301 4.103 0.2283 -2.1602 -0.9742 264ALA CB15014 7.443 7.241 4.312 0.1518 -0.2123 -0.6187 264ALA HB115015 7.394 7.282 4.402 3.9475 0.8419 1.1555 264ALA HB215016 7.548 7.243 4.348 -0.2887 0.0518 0.6853 264ALA HB315017 7.387 7.147 4.287 -2.1773 0.4234 1.7735 264ALA C15018 7.279 7.369 4.168 0.0421 -0.6108 0.1565 264ALA O15019 7.195 7.286 4.201 0.4617 -0.3741 -0.1324 265GLY N15020 7.237 7.492 4.120 -0.2051 -0.2313 0.0662 265GLY HN15021 7.305 7.563 4.103 1.3744 -1.9609 -1.4523 265GLY CA15022 7.096 7.529 4.106 -0.2289 -0.9604 0.3774 265GLY HA115023 7.094 7.620 4.047 -2.1418 -0.8841 0.4677 265GLY HA215024 7.061 7.561 4.204 2.2584 -1.6597 1.5604 265GLY C15025 7.005 7.438 4.031 0.1436 -0.0636 -0.3784 265GLY O15026 6.897 7.421 4.091 0.4971 0.0373 0.2017 266ALA N15027 7.045 7.368 3.917 0.4344 0.2467 0.0738 266ALA HN15028 7.136 7.365 3.877 -0.3974 0.4059 -1.9610 266ALA CA15029 6.960 7.274 3.851 0.2013 0.7650 -0.2338 266ALA HA15030 6.864 7.272 3.900 0.5010 1.2696 0.3816 266ALA CB15031 6.939 7.328 3.709 -0.2612 -0.0765 -0.2245 266ALA HB115032 6.878 7.420 3.721 -0.7420 -0.5544 1.1202 266ALA HB215033 6.886 7.256 3.643 0.3832 0.3395 -1.2141 266ALA HB315034 7.030 7.362 3.655 -0.4090 0.3206 -0.2322 266ALA C15035 7.023 7.135 3.843 0.7058 -0.2855 -0.1164 266ALA O15036 6.989 7.053 3.761 0.0690 0.2808 0.4979 267ILE N15037 7.102 7.101 3.946 0.0661 -0.5668 0.2856 267ILE HN15038 7.122 7.168 4.017 1.1943 -1.3525 0.7255 267ILE CA15039 7.104 6.965 3.991 -0.1401 0.2408 -0.0232 267ILE HA15040 7.133 6.905 3.906 -1.5073 -0.7663 0.1910 267ILE CB15041 7.209 6.955 4.101 0.4115 0.1423 -0.3331 267ILE HB15042 7.191 7.025 4.185 0.5965 -3.1798 2.7082 267ILE CG215043 7.226 6.823 4.170 0.2828 0.5046 0.1677 267ILE HG2115044 7.325 6.815 4.219 -0.1878 -0.0437 1.0661 267ILE HG2215045 7.236 6.746 4.091 0.2038 2.5680 -1.9401 267ILE HG2315046 7.147 6.807 4.247 1.0136 1.0502 1.0522 267ILE CG115047 7.347 6.998 4.046 0.3428 -0.1782 0.7864 267ILE HG1115048 7.418 7.007 4.131 0.9634 -0.2911 0.2892 267ILE HG1215049 7.352 7.096 3.994 -0.9995 -0.9635 -0.8965 267ILE CD15050 7.414 6.892 3.950 0.3358 -0.0728 0.2995 267ILE HD115051 7.496 6.936 3.889 -2.2294 0.9442 -2.6578 267ILE HD215052 7.345 6.839 3.881 0.5783 -1.4184 1.0466 267ILE HD315053 7.464 6.805 3.999 1.9348 -0.3585 -1.6947 267ILE C15054 6.972 6.906 4.039 -0.3134 -0.8368 0.4280 267ILE O15055 6.889 6.977 4.097 0.3496 0.1931 0.0767 268LYS N15056 6.949 6.773 4.020 0.0198 0.5302 -0.3888 268LYS HN15057 7.009 6.704 3.980 1.8896 2.2262 -0.6770 268LYS CA15058 6.831 6.708 4.067 0.6335 0.7154 0.3699 268LYS HA15059 6.773 6.779 4.123 -0.4329 1.1571 -1.2114 268LYS CB15060 6.754 6.666 3.945 0.5954 0.0153 0.1891 268LYS HB115061 6.823 6.623 3.869 0.4903 0.3423 -0.0925 268LYS HB215062 6.713 6.762 3.909 -0.8803 -0.8429 -0.5305 268LYS CG15063 6.643 6.567 3.959 -0.3712 -0.2659 0.7725 268LYS HG115064 6.696 6.477 3.997 -1.2633 -0.4180 1.7303 268LYS HG215065 6.602 6.543 3.859 1.3744 1.2081 -0.3564 268LYS CD15066 6.537 6.613 4.051 -0.4877 -0.2119 -0.0861 268LYS HD115067 6.480 6.699 4.010 0.5579 0.6675 0.2514 268LYS HD215068 6.571 6.652 4.149 0.8323 -2.0761 0.2585 268LYS CE15069 6.443 6.495 4.083 -0.1087 0.5728 -0.1439 268LYS HE115070 6.497 6.405 4.120 0.0760 0.0747 -1.5754 268LYS HE215071 6.379 6.472 3.995 -0.4691 -1.7799 0.6565 268LYS NZ15072 6.355 6.530 4.201 0.5896 0.0032 0.7263 268LYS HZ115073 6.316 6.453 4.258 -1.2657 0.5045 0.2187 268LYS HZ215074 6.280 6.593 4.167 0.0371 -0.1740 1.5932 268LYS HZ315075 6.418 6.581 4.266 -0.9878 0.6451 1.8022 268LYS C15076 6.873 6.599 4.170 -0.3345 0.0953 0.5949 268LYS O15077 6.958 6.517 4.140 0.3660 -0.2886 0.1320 269ALA N15078 6.833 6.616 4.297 0.2231 0.2006 0.2055 269ALA HN15079 6.781 6.700 4.309 -0.8521 -0.4665 0.3842 269ALA CA15080 6.832 6.522 4.402 -0.1603 -0.4477 -0.8757 269ALA HA15081 6.929 6.477 4.415 -0.4009 -0.8862 -0.5615 269ALA CB15082 6.819 6.605 4.538 -0.7607 0.0007 0.4581 269ALA HB115083 6.896 6.685 4.538 0.6111 -1.2707 -0.1085 269ALA HB215084 6.842 6.541 4.625 0.3559 -0.2416 0.0038 269ALA HB315085 6.714 6.642 4.539 -1.1194 -0.7080 -1.9839 269ALA C15086 6.736 6.404 4.390 0.5099 -0.0005 -0.2722 269ALA O15087 6.617 6.422 4.357 -0.3057 -0.1048 -0.0206 270LEU N15088 6.788 6.279 4.402 0.2596 0.3701 -0.0337 270LEU HN15089 6.883 6.267 4.431 0.1845 -1.9793 -0.5220 270LEU CA15090 6.720 6.152 4.371 0.1716 -0.7883 0.4827 270LEU HA15091 6.625 6.178 4.328 -1.1291 -2.4075 2.1726 270LEU CB15092 6.792 6.064 4.261 0.2472 0.5990 -0.2261 270LEU HB115093 6.732 5.971 4.253 0.5920 0.1512 1.7724 270LEU HB215094 6.891 6.036 4.304 -0.3393 -1.1811 0.0203 270LEU CG15095 6.813 6.125 4.122 -0.1995 -0.0276 0.0357 270LEU HG15096 6.824 6.235 4.139 0.6880 -0.1185 0.1337 270LEU CD115097 6.940 6.065 4.056 0.4567 -0.3248 -0.3631 270LEU HD1115098 6.907 5.962 4.028 -3.0760 -0.0644 2.2171 270LEU HD1215099 7.020 6.072 4.133 -1.6142 1.1195 1.7907 270LEU HD1315100 6.957 6.125 3.965 1.2734 -0.8802 -0.5949 270LEU CD215101 6.693 6.106 4.026 -1.0442 0.3777 0.3496 270LEU HD2115102 6.713 6.148 3.926 -1.0224 1.0363 0.6253 270LEU HD2215103 6.604 6.161 4.063 -2.5327 0.3974 -2.9478 270LEU HD2315104 6.662 5.999 4.021 0.5620 -0.1179 0.3442 270LEU C15105 6.685 6.069 4.494 0.3881 -0.2775 -0.2849 270LEU OT115106 6.562 6.057 4.519 0.4814 -0.5055 -0.5116 270LEU OT215107 6.776 6.015 4.562 -0.0804 0.4232 -0.2706 273POPC N15108 9.457 6.400 7.823 -0.2006 0.4130 -0.5672 273POPC C1215109 9.578 6.392 7.916 -0.0231 -0.4598 0.0613 273POPC H12A15110 9.559 6.342 8.010 0.0927 0.3354 0.5149 273POPC H12B15111 9.606 6.492 7.945 2.7175 -0.4687 -2.1142 273POPC C1315112 9.403 6.273 7.791 -0.1259 0.6284 0.4226 273POPC H13A15113 9.349 6.279 7.697 0.6478 -1.4546 -0.1918 273POPC H13B15114 9.482 6.202 7.772 -1.4214 -0.7094 -0.1629 273POPC H13C15115 9.336 6.239 7.869 -1.6897 -2.7093 -2.1478 273POPC C1415116 9.354 6.485 7.890 0.9733 -0.3226 -0.5735 273POPC H14A15117 9.407 6.578 7.907 0.8109 -0.6837 2.4397 273POPC H14B15118 9.269 6.508 7.828 -0.8601 -2.6202 0.9530 273POPC H14C15119 9.318 6.442 7.982 -3.4878 -1.1246 -2.4445 273POPC C1515120 9.490 6.470 7.698 -0.0247 0.6798 0.3153 273POPC H15A15121 9.523 6.570 7.722 -1.2732 1.0862 0.4253 273POPC H15B15122 9.404 6.475 7.632 0.2813 -2.9005 -0.5446 273POPC H15C15123 9.575 6.428 7.647 0.2701 1.1866 0.3827 273POPC C1115124 9.708 6.323 7.858 0.0198 0.3275 -0.1880 273POPC H11A15125 9.680 6.223 7.819 -1.3497 1.2677 -1.7912 273POPC H11B15126 9.777 6.300 7.942 0.7756 0.6772 -0.6981 273POPC P15127 9.902 6.358 7.681 0.0187 -0.1683 -0.0387 273POPC O1315128 10.004 6.311 7.774 0.3984 0.4085 -0.4038 273POPC O1415129 9.950 6.465 7.592 -0.1659 -0.0174 0.3074 273POPC O1215130 9.769 6.402 7.757 0.7188 0.0684 -0.2918 273POPC O1115131 9.852 6.222 7.604 0.1679 -0.6872 -0.1119 273POPC C115132 9.759 6.251 7.498 -0.4885 -0.7316 -0.7206 273POPC HA15133 9.802 6.318 7.420 -3.1216 0.6455 -1.1099 273POPC HB15134 9.664 6.298 7.530 0.2578 0.3481 0.0004 273POPC C215135 9.717 6.122 7.417 -0.7803 0.1686 0.0847 273POPC HS15136 9.684 6.051 7.497 1.6549 0.2246 1.2163 273POPC O2115137 9.834 6.055 7.361 0.1987 0.3473 0.1420 273POPC C2115138 9.818 5.944 7.302 -0.2355 -0.0436 -0.3585 273POPC O2215139 9.714 5.891 7.283 -0.1624 -0.0683 -0.8102 273POPC C2215140 9.955 5.899 7.240 0.1107 0.5487 0.0368 273POPC H2R15141 10.018 5.869 7.326 -1.7859 -0.6040 1.1012 273POPC H2S15142 10.000 5.992 7.198 0.4270 0.6119 0.5083 273POPC C315143 9.590 6.165 7.342 -0.3084 -0.2024 0.3709 273POPC HX15144 9.520 6.195 7.422 0.1729 2.2570 -0.0245 273POPC HY15145 9.536 6.077 7.301 0.2609 -0.5107 0.2761 273POPC O3115146 9.605 6.285 7.265 -0.1185 0.2929 0.7605 273POPC C3115147 9.629 6.259 7.135 1.3180 0.5281 0.3162 273POPC O3215148 9.647 6.145 7.089 -0.0957 -0.8090 0.1550 273POPC C3215149 9.631 6.376 7.050 -0.6693 -0.9091 -0.0279 273POPC H2X15150 9.705 6.454 7.077 0.9971 -1.7724 -1.8341 273POPC H2Y15151 9.542 6.439 7.072 0.5561 0.3188 1.6457 273POPC C2315152 9.936 5.798 7.123 -0.1798 -0.1064 -0.3491 273POPC H3R15153 9.862 5.719 7.148 -1.0745 1.4187 2.1893 273POPC H3S15154 10.035 5.748 7.116 -0.3758 -0.4675 -0.6024 273POPC C2415155 9.912 5.870 6.992 -0.3079 -0.1726 -0.1730 273POPC H4R15156 9.989 5.950 6.987 -0.4392 0.3730 3.3625 273POPC H4S15157 9.811 5.918 6.995 -1.6849 -2.8652 -0.4360 273POPC C2515158 9.893 5.784 6.862 -0.1936 0.0396 0.0124 273POPC H5R15159 9.895 5.677 6.894 -1.6706 0.0305 0.1292 273POPC H5S15160 9.975 5.811 6.792 -1.1307 1.0082 -0.7341 273POPC C2615161 9.762 5.809 6.789 0.6767 0.3631 -0.1956 273POPC H6R15162 9.680 5.758 6.844 0.8124 0.7526 0.3830 273POPC H6S15163 9.775 5.763 6.689 -0.9595 2.3260 -1.3781 273POPC C2715164 9.740 5.954 6.756 -0.3487 0.4224 0.1437 273POPC H7R15165 9.830 5.993 6.705 -0.7000 2.5571 1.0534 273POPC H7S15166 9.731 6.014 6.849 0.8692 0.4162 0.2735 273POPC C2815167 9.609 5.976 6.667 0.5999 -0.7284 0.1487 273POPC H8R15168 9.522 5.972 6.736 0.3132 0.5466 -0.1104 273POPC H8S15169 9.613 5.893 6.593 -2.0871 -0.0610 -0.8243 273POPC C2915170 9.608 6.116 6.615 0.0859 0.5539 0.0470 273POPC H9115171 9.652 6.194 6.680 1.9299 1.1426 -1.7755 273POPC C21015172 9.590 6.148 6.488 0.6867 0.1185 0.9678 273POPC H10115173 9.594 6.258 6.478 -0.0213 0.0038 -1.0085 273POPC C21115174 9.530 6.061 6.377 -0.2478 0.0061 0.2579 273POPC H11R15175 9.419 6.065 6.365 -0.0966 0.0146 -1.3358 273POPC H11S15176 9.553 5.955 6.399 -0.7156 0.4125 3.0435 273POPC C21215177 9.583 6.114 6.242 -0.3987 -0.3181 0.2674 273POPC H12R15178 9.693 6.103 6.248 -0.3804 -0.0491 0.4659 273POPC H12S15179 9.577 6.225 6.243 1.2103 -0.1864 2.0936 273POPC C21315180 9.518 6.032 6.129 0.8902 0.9105 0.4506 273POPC H13R15181 9.407 6.034 6.133 0.8184 0.0134 -0.5215 273POPC H13S15182 9.542 5.923 6.129 -1.7261 0.2429 -0.9528 273POPC C21415183 9.557 6.072 5.994 -0.0768 -0.5043 -0.3977 273POPC H14R15184 9.661 6.036 5.983 1.0974 2.9356 -1.8939 273POPC H14S15185 9.555 6.183 5.988 1.2357 -0.4604 -0.2340 273POPC C21515186 9.478 6.010 5.873 -0.3877 -0.1210 0.1149 273POPC H15R15187 9.497 5.901 5.867 -1.1460 -0.1755 -2.4979 273POPC H15S15188 9.523 6.059 5.784 2.8028 -2.6750 0.1576 273POPC C21615189 9.325 6.035 5.876 0.5150 1.0527 0.6152 273POPC H16R15190 9.312 6.144 5.858 0.6847 0.8907 -0.5520 273POPC H16S15191 9.267 6.001 5.964 -2.7028 -0.2409 -1.8208 273POPC C21715192 9.258 5.959 5.765 0.6991 0.2727 -0.2601 273POPC H17R15193 9.148 5.972 5.780 0.4804 0.6644 -2.0131 273POPC H17S15194 9.279 5.851 5.781 2.5067 1.0212 3.5146 273POPC C21815195 9.295 6.004 5.625 0.1634 0.0290 -0.0049 273POPC H18R15196 9.404 5.992 5.607 0.6869 3.9805 -0.3315 273POPC H18S15197 9.259 6.104 5.592 -0.7166 -1.4180 -3.9314 273POPC H18T15198 9.253 5.928 5.556 -1.0315 -0.0457 0.7713 273POPC C3315199 9.647 6.350 6.901 0.3902 -0.5586 -0.1088 273POPC H3X15200 9.560 6.292 6.865 0.0131 -0.5755 0.8049 273POPC H3Y15201 9.735 6.283 6.885 0.4898 0.1593 -3.0731 273POPC C3415202 9.675 6.479 6.820 -0.1179 0.2639 0.5103 273POPC H4X15203 9.719 6.448 6.723 -1.4097 1.4432 -0.4996 273POPC H4Y15204 9.757 6.531 6.872 2.5022 -2.8867 -0.1219 273POPC C3515205 9.545 6.553 6.795 0.3563 0.0259 -0.7077 273POPC H5X15206 9.501 6.597 6.888 1.1163 0.9570 -0.7756 273POPC H5Y15207 9.463 6.484 6.766 -2.0001 2.3651 0.0191 273POPC C3615208 9.559 6.667 6.686 0.0075 -0.7595 0.4363 273POPC H6X15209 9.622 6.625 6.606 -1.2165 -0.9073 -0.4783 273POPC H6Y15210 9.627 6.743 6.730 2.2203 -1.6380 -1.2924 273POPC C3715211 9.420 6.702 6.648 -0.8465 0.3930 -0.1019 273POPC H7X15212 9.360 6.721 6.739 -0.3029 0.2422 0.2933 273POPC H7Y15213 9.383 6.611 6.595 -1.8063 0.4908 0.3736 273POPC C3815214 9.399 6.820 6.555 0.5294 0.0473 0.4879 273POPC H8X15215 9.471 6.812 6.470 -0.2808 1.0838 -0.3160 273POPC H8Y15216 9.423 6.912 6.611 2.7868 -0.2051 0.0350 273POPC C3915217 9.254 6.825 6.490 0.0309 0.6528 0.1350 273POPC H9X15218 9.175 6.862 6.559 -0.6630 -0.6869 0.1000 273POPC H9Y15219 9.225 6.719 6.474 1.0663 0.2269 0.9533 273POPC C31015220 9.254 6.882 6.349 0.0452 -0.5696 -0.1160 273POPC H10X15221 9.272 6.991 6.347 -1.4658 -0.2841 0.5024 273POPC H10Y15222 9.152 6.862 6.308 -1.0737 1.5740 1.4296 273POPC C31115223 9.352 6.831 6.244 0.5018 0.0270 0.1136 273POPC H11X15224 9.456 6.863 6.265 0.8482 0.3965 -1.9175 273POPC H11Y15225 9.312 6.873 6.149 1.8686 1.4179 0.1252 273POPC C31215226 9.356 6.681 6.210 0.0367 0.0797 0.0221 273POPC H12X15227 9.254 6.645 6.185 -0.8009 2.3146 -0.0727 273POPC H12Y15228 9.406 6.631 6.295 0.4811 -1.5257 -1.1429 273POPC C31315229 9.456 6.645 6.091 0.5042 -0.5559 0.4996 273POPC H13X15230 9.553 6.690 6.118 0.8535 -1.1456 0.2520 273POPC H13Y15231 9.418 6.696 6.000 0.3010 -1.2334 0.1970 273POPC C31415232 9.479 6.494 6.077 0.6207 -0.2297 -0.3714 273POPC H14X15233 9.516 6.464 6.178 1.0134 0.1596 -0.3931 273POPC H14Y15234 9.555 6.475 5.998 -0.8016 0.9337 -2.0664 273POPC C31515235 9.352 6.414 6.038 -0.1464 0.2954 -0.5401 273POPC H15X15236 9.269 6.449 6.102 1.3020 1.1562 0.9629 273POPC H15Y15237 9.370 6.305 6.051 0.5575 0.3356 -1.0845 273POPC C31615238 9.319 6.440 5.889 -0.2124 0.7750 0.4222 273POPC H16X15239 9.319 6.548 5.863 0.5187 0.7829 0.4334 273POPC H16Y15240 9.225 6.391 5.853 -0.4389 1.4536 0.0669 273POPC H16Z15241 9.407 6.403 5.833 0.2702 -1.9583 2.7530 274POPC N15242 2.780 3.527 7.552 -0.1869 0.7480 -0.1547 274POPC C1215243 2.833 3.599 7.426 0.7286 0.0187 0.1776 274POPC H12A15244 2.812 3.704 7.442 -1.6137 -0.5492 1.3437 274POPC H12B15245 2.762 3.577 7.348 2.4898 1.5227 -1.9789 274POPC C1315246 2.877 3.538 7.669 0.7017 -0.3729 -0.2037 274POPC H13A15247 2.842 3.499 7.763 -0.3372 1.2350 0.1224 274POPC H13B15248 2.970 3.490 7.643 -0.0401 -1.8823 -0.1510 274POPC H13C15249 2.890 3.643 7.692 -1.5890 0.0452 -0.5245 274POPC C1415250 2.652 3.583 7.590 0.2911 0.3563 -0.3137 274POPC H14A15251 2.651 3.690 7.606 -0.0986 0.2345 0.5297 274POPC H14B15252 2.590 3.572 7.502 -1.1998 1.1030 0.6024 274POPC H14C15253 2.606 3.529 7.672 2.3155 0.9702 1.3131 274POPC C1515254 2.768 3.380 7.533 -0.2681 0.1664 -0.7295 274POPC H15A15255 2.853 3.339 7.479 -0.5341 -1.0082 -0.2749 274POPC H15B15256 2.679 3.344 7.484 0.2852 -2.6545 0.1282 274POPC H15C15257 2.767 3.321 7.623 0.3454 -0.5913 -1.2082 274POPC C1115258 2.973 3.572 7.385 -1.2019 -0.0996 -0.8230 274POPC H11A15259 2.992 3.597 7.278 0.7946 1.1407 -0.2326 274POPC H11B15260 2.984 3.461 7.386 1.0933 -0.0386 3.3516 274POPC P15261 3.108 3.788 7.442 -0.1792 0.0941 -0.6001 274POPC O1315262 3.253 3.791 7.431 0.6378 0.1695 0.0809 274POPC O1415263 3.042 3.866 7.551 -0.2283 -0.4502 0.0443 274POPC O1215264 3.075 3.632 7.467 0.0379 -0.8916 -0.2936 274POPC O1115265 3.046 3.813 7.300 0.2309 0.2954 0.1666 274POPC C115266 3.109 3.860 7.185 -0.0209 0.6763 -0.3598 274POPC HA15267 3.059 3.819 7.095 -0.2349 0.2756 -0.0606 274POPC HB15268 3.214 3.823 7.188 0.0011 0.6161 -1.4856 274POPC C215269 3.106 4.013 7.171 0.0275 0.0303 -0.4509 274POPC HS15270 3.170 4.051 7.253 -1.6026 1.7111 0.1163 274POPC O2115271 2.975 4.051 7.185 -0.4775 -0.0455 -0.1509 274POPC C2115272 2.943 4.166 7.246 0.3988 -0.8566 0.6631 274POPC O2215273 3.020 4.248 7.291 0.0743 0.6201 -0.0364 274POPC C2215274 2.790 4.188 7.243 -0.4518 0.2039 -0.1508 274POPC H2R15275 2.766 4.281 7.299 -1.7380 0.0401 -0.4097 274POPC H2S15276 2.747 4.103 7.299 2.8135 0.5620 3.3029 274POPC C315277 3.169 4.076 7.045 -0.2733 0.0505 -0.0703 274POPC HX15278 3.276 4.049 7.039 0.1670 1.2457 1.6521 274POPC HY15279 3.172 4.186 7.062 1.5361 0.2362 -1.2439 274POPC O3115280 3.095 4.036 6.931 -0.3277 0.6128 0.4998 274POPC C3115281 3.119 4.106 6.817 -0.1640 -0.0124 -0.1624 274POPC O3215282 3.181 4.213 6.819 -0.2329 0.2715 0.3840 274POPC C3215283 3.068 4.030 6.697 -0.3789 -0.0797 0.4755 274POPC H2X15284 2.959 4.039 6.680 -0.0797 1.4490 -0.9105 274POPC H2Y15285 3.109 3.928 6.712 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C21231927 2.700 1.427 6.114 -0.8057 0.2310 -0.0916 398POPC H12R31928 2.618 1.356 6.089 0.7608 -0.3268 -4.6916 398POPC H12S31929 2.755 1.468 6.026 -0.9318 -0.2583 -0.4031 398POPC C21331930 2.618 1.538 6.179 0.4543 -0.0775 -0.1374 398POPC H13R31931 2.686 1.580 6.257 0.6265 2.0373 -1.3638 398POPC H13S31932 2.525 1.494 6.222 -0.5890 1.4450 -0.7598 398POPC C21431933 2.551 1.643 6.086 -0.1743 -1.1127 -0.8962 398POPC H14R31934 2.496 1.715 6.151 2.2676 -0.1142 0.1905 398POPC H14S31935 2.482 1.583 6.023 0.4421 -1.2582 -1.4414 398POPC C21531936 2.641 1.702 5.976 0.5068 -0.9700 0.0171 398POPC H15R31937 2.677 1.615 5.918 -0.3479 -0.4095 -1.4089 398POPC H15S31938 2.734 1.740 6.023 0.0458 0.1210 0.0860 398POPC C21631939 2.587 1.808 5.881 -0.2513 0.0319 0.2871 398POPC H16R31940 2.567 1.899 5.941 -0.1194 -0.3280 0.8894 398POPC H16S31941 2.492 1.775 5.835 1.1474 -1.2638 -1.8797 398POPC C21731942 2.687 1.828 5.771 -0.5482 0.0614 -0.5036 398POPC H17R31943 2.694 1.733 5.714 -2.2229 1.2482 -2.8772 398POPC 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0.900 6.331 -0.7803 0.3716 -0.3347 398POPC H7X31962 1.974 0.943 6.351 -1.2186 -0.8358 0.1575 398POPC H7Y31963 2.068 0.798 6.374 1.2216 -0.3175 -1.5203 398POPC C3831964 2.105 0.879 6.184 0.3651 -0.2592 0.4295 398POPC H8X31965 2.016 0.827 6.142 -0.9771 2.9535 -0.9907 398POPC H8Y31966 2.196 0.818 6.165 -0.5434 -1.8739 1.0343 398POPC C3931967 2.107 1.008 6.096 0.1384 0.7060 -1.1703 398POPC H9X31968 2.034 1.084 6.130 1.2300 0.6118 1.6429 398POPC H9Y31969 2.072 0.983 5.993 0.2938 1.5244 -1.4272 398POPC C31031970 2.250 1.062 6.074 0.1102 -0.7583 0.6676 398POPC H10X31971 2.311 0.988 6.019 0.7045 -0.6671 1.1865 398POPC H10Y31972 2.297 1.087 6.172 1.3697 -0.2909 -0.0329 398POPC C31131973 2.248 1.193 5.994 -0.2971 -0.3243 -0.0630 398POPC H11X31974 2.210 1.160 5.895 -1.4520 -1.5073 0.7387 398POPC H11Y31975 2.353 1.220 5.970 0.1473 -0.2605 1.8373 398POPC C31231976 2.165 1.313 6.051 -0.1268 0.3524 -0.0034 398POPC H12X31977 2.235 1.358 6.124 0.7550 0.8697 -1.1376 398POPC H12Y31978 2.066 1.285 6.093 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H14S33409 2.116 0.129 5.756 -0.4513 -0.5570 1.2763 409POPC C21533410 2.073 -0.101 5.701 -0.7227 -0.1164 -0.5726 409POPC H15R33411 1.975 -0.129 5.744 -0.6707 -1.1482 -1.0932 409POPC H15S33412 2.140 -0.189 5.712 -0.9538 -0.1419 0.8277 409POPC C21633413 2.069 -0.091 5.548 0.4547 -0.0085 0.2300 409POPC H16R33414 2.005 -0.175 5.514 0.7536 0.3023 -1.1546 409POPC H16S33415 2.169 -0.120 5.510 0.1716 -2.1243 1.0026 409POPC C21733416 2.007 0.037 5.494 0.5464 0.4143 0.3952 409POPC H17R33417 2.058 0.130 5.528 1.8424 0.0104 -0.3754 409POPC H17S33418 1.909 0.033 5.547 -0.4503 -1.2789 -1.4546 409POPC C21833419 1.973 0.049 5.339 -0.1017 0.8096 0.2425 409POPC H18R33420 2.064 0.053 5.276 0.1957 -0.1745 0.5975 409POPC H18S33421 1.924 0.148 5.324 -0.1728 0.5324 -1.6966 409POPC H18T33422 1.910 -0.042 5.328 -1.7491 2.0696 -1.2478 409POPC C3333423 2.467 0.197 6.965 -0.5910 -0.3796 -0.0035 409POPC H3X33424 2.533 0.285 6.973 -1.3466 0.3937 -1.7738 409POPC H3Y33425 2.380 0.219 6.899 -0.1883 -0.0461 -0.4247 409POPC C3433426 2.549 0.090 6.886 0.3967 0.3268 -0.1696 409POPC H4X33427 2.501 -0.011 6.893 0.3386 0.0103 -3.4784 409POPC H4Y33428 2.644 0.062 6.935 0.9241 -0.8828 -1.7672 409POPC C3533429 2.582 0.118 6.738 -0.0268 0.5124 -0.4430 409POPC H5X33430 2.665 0.192 6.743 0.3155 0.1098 -0.1496 409POPC H5Y33431 2.493 0.158 6.685 -0.2581 -0.4903 -0.8188 409POPC C3633432 2.633 -0.018 6.678 -0.1831 0.2462 -0.2336 409POPC H6X33433 2.544 -0.083 6.671 1.4842 -2.1994 -0.0065 409POPC H6Y33434 2.711 -0.056 6.747 0.5499 0.7596 -0.7596 409POPC C3733435 2.701 0.002 6.543 -1.5787 -0.0840 -0.2478 409POPC H7X33436 2.755 -0.094 6.526 0.6406 0.4715 2.8013 409POPC H7Y33437 2.776 0.084 6.541 -0.5568 -0.9865 0.1702 409POPC C3833438 2.605 0.032 6.428 -0.0927 0.0882 -0.7920 409POPC H8X33439 2.544 0.122 6.450 1.1110 1.2012 -1.8637 409POPC H8Y33440 2.541 -0.058 6.416 1.1176 -1.1149 1.1655 409POPC C3933441 2.674 0.044 6.296 0.0335 -0.4366 0.3676 409POPC H9X33442 2.731 -0.049 6.274 1.0667 0.1070 0.6963 409POPC H9Y33443 2.748 0.127 6.301 1.5551 -1.6661 -0.6059 409POPC C31033444 2.575 0.066 6.178 -0.6527 -0.0105 0.4745 409POPC H10X33445 2.528 0.164 6.201 0.9099 0.8277 0.2309 409POPC H10Y33446 2.505 -0.020 6.181 0.8276 -1.2398 1.2527 409POPC C31133447 2.646 0.081 6.041 -0.1286 -0.3975 -0.4893 409POPC H11X33448 2.742 0.027 6.049 0.1635 -0.5694 -3.7232 409POPC H11Y33449 2.685 0.181 6.014 -2.0769 0.2144 -1.2299 409POPC C31233450 2.568 0.025 5.917 0.2867 0.1178 -0.5288 409POPC H12X33451 2.473 0.076 5.891 0.5293 0.2371 -1.1875 409POPC H12Y33452 2.552 -0.084 5.932 1.8890 -0.0299 0.3052 409POPC C31333453 2.652 0.033 5.786 0.3194 -0.2702 0.0055 409POPC H13X33454 2.739 -0.031 5.814 -0.6011 -1.1449 0.9138 409POPC H13Y33455 2.673 0.142 5.778 -2.2977 0.3358 0.4110 409POPC C31433456 2.573 -0.010 5.660 -0.3763 0.0463 -0.0998 409POPC H14X33457 2.479 0.048 5.647 -1.5001 -1.1999 1.8421 409POPC H14Y33458 2.556 -0.120 5.661 -3.1211 0.4028 0.6582 409POPC C31533459 2.661 -0.003 5.532 0.2698 0.3936 -1.1325 409POPC H15X33460 2.747 -0.072 5.544 0.5267 0.7518 -0.8981 409POPC H15Y33461 2.693 0.103 5.532 -1.1242 0.9407 2.1635 409POPC C31633462 2.588 -0.036 5.399 -0.8590 0.0164 -1.4383 409POPC H16X33463 2.482 -0.009 5.418 -0.4962 -0.0971 0.9843 409POPC H16Y33464 2.589 -0.146 5.382 0.1863 -0.0980 -0.7230 409POPC H16Z33465 2.633 0.009 5.308 2.2944 -0.9296 -0.4805 410POPC N33466 10.436 1.116 7.581 0.1904 -0.3430 0.0700 410POPC C1233467 10.346 1.075 7.692 -0.0219 0.2984 -0.6008 410POPC H12A33468 10.291 1.162 7.724 -1.3268 -1.3122 1.9066 410POPC H12B33469 10.395 1.033 7.779 -0.1138 0.9910 -0.2102 410POPC C1333470 10.511 1.009 7.513 0.1742 0.3183 0.2055 410POPC H13A33471 10.574 1.043 7.432 -0.1448 -3.1610 -1.7177 410POPC H13B33472 10.579 0.950 7.573 -2.3764 -0.7533 2.2271 410POPC H13C33473 10.441 0.937 7.474 0.9134 -0.6437 0.6041 410POPC C1433474 10.357 1.191 7.475 0.1830 0.3431 -0.2018 410POPC H14A33475 10.345 1.296 7.496 -0.9907 0.3053 -0.5665 410POPC H14B33476 10.403 1.176 7.378 -0.9573 -0.0196 -0.7074 410POPC 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410POPC HS33494 9.945 0.885 7.213 0.1498 0.0409 -0.1668 410POPC O2133495 10.045 0.715 7.116 0.0061 0.5850 -0.4446 410POPC C2133496 9.923 0.666 7.079 -0.0731 -0.4067 -0.5707 410POPC O2233497 9.819 0.732 7.088 0.1981 0.2856 -0.2820 410POPC C2233498 9.936 0.526 7.011 -0.2047 -0.2066 0.3205 410POPC H2R33499 9.843 0.467 7.022 0.1592 -0.6242 1.3282 410POPC H2S33500 10.012 0.470 7.070 0.7876 -1.9992 -2.4617 410POPC C333501 10.069 0.942 7.040 1.1724 0.8669 0.1489 410POPC HX33502 10.176 0.935 7.013 1.3153 -1.0160 1.0295 410POPC HY33503 10.056 1.046 7.077 1.6221 0.9899 -0.0340 410POPC O3133504 9.989 0.912 6.918 0.1978 0.1807 0.1179 410POPC C3133505 9.878 0.981 6.902 -0.0134 0.0547 -0.2594 410POPC O3233506 9.840 1.068 6.979 -0.4449 -0.0001 0.1026 410POPC C3233507 9.816 0.938 6.773 0.4057 0.3641 -0.4866 410POPC H2X33508 9.884 0.867 6.722 -1.9554 -0.4494 -2.6893 410POPC H2Y33509 9.797 1.023 6.704 2.2733 0.5835 -0.7747 410POPC C2333510 9.976 0.534 6.858 0.2893 -0.7404 -0.3395 410POPC H3R33511 9.912 0.611 6.810 1.4242 0.2200 -0.3882 410POPC H3S33512 9.963 0.431 6.819 1.9554 -0.7645 -0.9389 410POPC C2433513 10.118 0.590 6.832 -0.9000 -0.2419 0.5589 410POPC H4R33514 10.195 0.521 6.873 -1.3214 -0.4049 1.0829 410POPC H4S33515 10.114 0.680 6.897 -1.0741 0.0610 0.1330 410POPC C2533516 10.137 0.632 6.691 -0.1681 -0.4193 0.0392 410POPC H5R33517 10.054 0.700 6.663 -1.3662 -2.5245 -1.9668 410POPC H5S33518 10.111 0.541 6.632 -1.6213 0.5754 -0.9362 410POPC C2633519 10.275 0.688 6.642 0.2104 0.3108 -0.2769 410POPC H6R33520 10.255 0.705 6.534 1.7315 2.8127 -0.2407 410POPC H6S33521 10.351 0.610 6.666 -0.4219 -0.3932 -0.5100 410POPC C2733522 10.319 0.815 6.711 -0.6152 -0.5753 -0.1426 410POPC H7R33523 10.426 0.837 6.692 -0.9021 0.1858 -0.9220 410POPC H7S33524 10.316 0.802 6.821 0.0030 -0.6003 -0.1241 410POPC C2833525 10.223 0.940 6.682 0.1008 -0.1198 -0.1080 410POPC H8R33526 10.118 0.912 6.704 0.0068 1.6538 2.0148 410POPC H8S33527 10.231 0.963 6.573 0.3245 -2.9363 -0.7694 410POPC C2933528 10.246 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H4S36463 10.116 5.141 4.618 -0.5502 -0.3479 2.6006 432POPC C2536464 9.924 5.214 4.705 -0.1894 -0.3670 0.1230 432POPC H5R36465 9.817 5.231 4.679 -0.0200 0.2772 -0.1836 432POPC H5S36466 9.967 5.313 4.732 2.7174 -1.7959 1.1160 432POPC C2636467 9.908 5.120 4.823 0.3692 0.3684 -0.8454 432POPC H6R36468 9.840 5.034 4.803 -2.2326 1.5345 2.1178 432POPC H6S36469 9.855 5.181 4.899 -0.1812 -0.9506 -0.1384 432POPC C2736470 10.040 5.074 4.895 0.2214 -0.5564 -0.6471 432POPC H7R36471 10.108 5.159 4.914 0.0596 0.2097 -3.1033 432POPC H7S36472 10.092 5.004 4.825 0.8434 -1.2085 0.4484 432POPC C2836473 10.015 4.976 5.014 -0.2965 -0.1323 0.4506 432POPC H8R36474 9.957 4.885 4.988 0.2042 -0.7754 1.4922 432POPC H8S36475 9.940 5.031 5.075 -0.6053 0.0040 -0.0495 432POPC C2936476 10.149 4.952 5.082 0.2408 0.0994 0.0653 432POPC H9136477 10.206 5.045 5.098 0.6507 0.0169 -0.8861 432POPC C21036478 10.204 4.834 5.121 -0.5787 0.7205 -0.3185 432POPC H10136479 10.304 4.833 5.167 0.0690 -2.2606 -1.6115 432POPC C21136480 10.149 4.694 5.104 -0.0778 0.7371 0.2945 432POPC H11R36481 10.224 4.630 5.052 0.8978 0.4487 1.9799 432POPC H11S36482 10.051 4.700 5.051 -0.0554 0.0894 0.1816 432POPC C21236483 10.133 4.617 5.237 -0.0199 0.0041 -0.2752 432POPC H12R36484 10.082 4.518 5.229 -0.7236 -0.2216 4.2744 432POPC H12S36485 10.067 4.679 5.301 -1.8039 -0.4954 -1.5505 432POPC C21336486 10.268 4.596 5.308 0.4893 0.5753 -0.3032 432POPC H13R36487 10.301 4.690 5.358 -3.7352 1.0330 2.1364 432POPC H13S36488 10.336 4.570 5.225 0.6018 1.3011 -0.4449 432POPC C21436489 10.261 4.490 5.420 0.3707 0.1004 -0.0239 432POPC H14R36490 10.361 4.466 5.462 0.4042 0.9870 0.4196 432POPC H14S36491 10.223 4.397 5.372 1.2503 0.4900 -1.5370 432POPC C21536492 10.171 4.527 5.543 -0.7528 -0.5061 -0.0853 432POPC H15R36493 10.063 4.547 5.525 -1.0550 0.3637 2.2931 432POPC H15S36494 10.213 4.620 5.586 -0.0116 0.1404 -2.1123 432POPC C21636495 10.189 4.419 5.644 0.1339 -0.1776 0.1495 432POPC H16R36496 10.293 4.417 5.684 -0.1125 1.6118 0.9724 432POPC H16S36497 10.167 4.321 5.597 -0.9460 0.5273 -0.8655 432POPC C21736498 10.100 4.443 5.764 0.0290 0.4183 -0.8211 432POPC H17R36499 9.990 4.432 5.755 0.0330 -1.0635 0.5115 432POPC H17S36500 10.117 4.549 5.792 0.8423 -0.0259 0.4632 432POPC C21836501 10.136 4.365 5.889 -0.5598 -0.2853 -0.0964 432POPC H18R36502 10.104 4.259 5.875 -0.9817 0.0444 -1.9289 432POPC H18S36503 10.082 4.416 5.971 -2.3344 -1.1128 -0.7060 432POPC H18T36504 10.245 4.365 5.912 -0.7637 0.1250 0.9122 432POPC C3336505 9.460 5.097 4.448 -0.0349 0.2639 0.2020 432POPC H3X36506 9.377 5.071 4.380 -0.3513 -0.1506 0.7379 432POPC H3Y36507 9.412 5.167 4.521 -0.0052 -1.2866 1.7744 432POPC C3436508 9.533 4.997 4.541 -0.6409 -0.2332 0.1874 432POPC H4X36509 9.597 5.057 4.610 -0.6094 2.6890 -2.1804 432POPC H4Y36510 9.595 4.935 4.473 1.0352 -0.3179 1.7038 432POPC C3536511 9.443 4.896 4.618 0.6336 0.0869 0.2342 432POPC H5X36512 9.505 4.817 4.665 0.1615 -1.3256 -1.4050 432POPC H5Y36513 9.372 4.840 4.554 0.4670 -0.5086 0.9340 432POPC 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5.388 5.167 -0.9801 0.5858 1.5839 432POPC C31236532 9.732 5.232 5.237 -0.1105 -0.2596 -0.3932 432POPC H12X36533 9.786 5.254 5.143 -2.4665 1.3891 -1.4657 432POPC H12Y36534 9.732 5.123 5.256 -1.9647 -0.1702 0.3298 432POPC C31336535 9.788 5.304 5.363 0.0451 -0.2222 1.2015 432POPC H13X36536 9.725 5.291 5.454 1.5147 4.4188 3.1587 432POPC H13Y36537 9.770 5.411 5.341 -0.0294 -0.1564 1.5816 432POPC C31436538 9.940 5.266 5.401 -0.0587 0.2000 -0.4789 432POPC H14X36539 9.992 5.261 5.303 2.7672 1.1167 0.8869 432POPC H14Y36540 9.943 5.163 5.441 0.4403 -0.8228 -2.9869 432POPC C31536541 9.997 5.367 5.497 0.3427 -0.2084 -0.5204 432POPC H15X36542 9.924 5.365 5.581 0.1233 -2.2535 -0.7100 432POPC H15Y36543 10.003 5.467 5.450 1.4243 -0.8421 -1.7574 432POPC C31636544 10.131 5.324 5.564 -0.2389 0.8908 1.2139 432POPC H16X36545 10.113 5.236 5.630 0.8186 0.5070 1.0132 432POPC H16Y36546 10.172 5.409 5.623 2.6295 0.5925 -0.1788 432POPC H16Z36547 10.202 5.310 5.480 -0.4249 1.7039 0.9170 433POPC N36548 4.953 1.799 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C336583 5.402 1.750 4.255 0.0023 0.4554 -0.8019 433POPC HX36584 5.374 1.853 4.223 3.1982 1.4588 -0.7292 433POPC HY36585 5.512 1.731 4.257 -0.1448 -0.4156 0.0224 433POPC O3136586 5.355 1.725 4.386 -0.2897 -0.4418 -0.1485 433POPC C3136587 5.307 1.830 4.453 0.9357 -0.3421 -0.0728 433POPC O3236588 5.301 1.943 4.418 -1.1032 -0.4448 0.1934 433POPC C3236589 5.246 1.777 4.579 -0.3644 -0.6722 -1.4106 433POPC H2X36590 5.289 1.679 4.606 2.9768 0.5413 -1.8744 433POPC H2Y36591 5.138 1.756 4.561 -1.0180 0.9994 0.1511 433POPC C2336592 4.915 1.665 4.171 0.1372 1.3268 0.3709 433POPC H3R36593 4.807 1.642 4.175 -0.1984 1.9915 -2.7250 433POPC H3S36594 4.932 1.722 4.077 -1.4086 0.5350 -0.4182 433POPC C2436595 4.938 1.741 4.298 -0.4861 0.9793 0.1421 433POPC H4R36596 5.039 1.786 4.286 -0.6838 0.8115 -2.9308 433POPC H4S36597 4.933 1.677 4.389 -2.2032 2.0111 0.8152 433POPC C2536598 4.834 1.852 4.328 -0.0873 0.1715 0.3218 433POPC H5R36599 4.737 1.807 4.356 1.0002 -1.3909 1.8240 433POPC H5S36600 4.812 1.914 4.238 1.5552 0.3677 0.0201 433POPC C2636601 4.889 1.952 4.433 -0.0788 -0.3611 0.0998 433POPC H6R36602 4.976 2.016 4.406 0.9582 -1.6107 0.3630 433POPC H6S36603 4.926 1.890 4.518 -1.4031 -2.4322 -0.7473 433POPC C2736604 4.778 2.041 4.489 0.1640 -0.1468 0.7792 433POPC H7R36605 4.682 1.986 4.482 0.6815 -1.2565 2.1521 433POPC H7S36606 4.777 2.130 4.422 -0.4326 -2.6361 -2.7648 433POPC C2836607 4.794 2.081 4.640 0.9774 0.3211 0.2205 433POPC H8R36608 4.747 2.004 4.704 2.8175 -0.2061 1.0149 433POPC H8S36609 4.728 2.169 4.652 -0.7416 -0.8991 0.0415 433POPC C2936610 4.935 2.111 4.681 -0.5109 -0.4780 -0.0814 433POPC H9136611 5.002 2.155 4.605 0.1589 0.7376 1.1803 433POPC C21036612 4.991 2.070 4.792 0.0190 -0.0686 0.8501 433POPC H10136613 5.094 2.103 4.813 0.8711 -2.1823 0.2616 433POPC C21136614 4.926 1.999 4.907 -0.0472 0.2075 -0.0215 433POPC H11R36615 4.932 1.888 4.897 1.1953 0.3859 -1.5686 433POPC H11S36616 4.818 2.022 4.903 -0.5821 -1.5256 2.2780 433POPC C21236617 4.979 2.034 5.051 -0.5483 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0.1988 435POPC H4X36911 7.432 9.031 4.505 1.0942 -1.2174 0.0162 435POPC H4Y36912 7.399 8.881 4.595 1.5121 -0.0935 -0.5454 435POPC C3536913 7.221 8.988 4.558 -0.3985 0.1953 0.2019 435POPC H5X36914 7.156 8.905 4.592 1.0862 -1.4210 -0.7280 435POPC H5Y36915 7.174 9.024 4.464 1.0417 0.7179 -0.3581 435POPC C3636916 7.229 9.105 4.659 0.7312 0.5543 0.7825 435POPC H6X36917 7.123 9.120 4.689 0.5013 -1.2090 0.9808 435POPC H6Y36918 7.270 9.195 4.609 0.6847 -0.0251 -0.3234 435POPC C3736919 7.307 9.074 4.788 0.2060 -0.0510 0.1075 435POPC H7X36920 7.415 9.090 4.768 -0.3819 1.7542 -2.0125 435POPC H7Y36921 7.298 8.968 4.820 1.7887 -0.3053 -0.2109 435POPC C3836922 7.266 9.157 4.904 0.1405 0.0300 0.3162 435POPC H8X36923 7.163 9.132 4.934 0.6232 -0.0708 1.9806 435POPC H8Y36924 7.260 9.266 4.883 -1.8188 -0.5288 -2.6396 435POPC C3936925 7.346 9.131 5.034 -0.4981 -0.1922 0.3532 435POPC H9X36926 7.455 9.127 5.014 -0.4698 1.9670 -0.1297 435POPC H9Y36927 7.327 9.031 5.081 0.3824 0.3679 1.9809 435POPC C31036928 7.337 9.244 5.146 -0.6181 0.2755 0.9166 435POPC H10X36929 7.232 9.259 5.178 -1.1258 -1.2320 0.0769 435POPC H10Y36930 7.369 9.340 5.101 -0.4304 -0.0115 0.4215 435POPC C31136931 7.414 9.199 5.265 -0.0484 0.2965 -0.3214 435POPC H11X36932 7.523 9.213 5.248 0.1455 -0.2488 0.4331 435POPC H11Y36933 7.391 9.099 5.307 -0.9215 0.9128 0.7265 435POPC C31236934 7.380 9.285 5.389 0.3803 0.1708 0.0576 435POPC H12X36935 7.392 9.225 5.483 -3.5620 -2.3044 -0.7905 435POPC H12Y36936 7.276 9.322 5.394 0.0825 -0.3559 -1.7362 435POPC C31336937 7.461 9.414 5.405 -0.1773 -0.3896 -0.1633 435POPC H13X36938 7.444 9.482 5.319 -2.3218 0.1191 0.5981 435POPC H13Y36939 7.568 9.384 5.396 0.5509 1.7764 0.5573 435POPC C31436940 7.443 9.493 5.535 0.0925 -0.0042 0.4049 435POPC H14X36941 7.526 9.561 5.564 -0.2689 1.7904 -2.3012 435POPC H14Y36942 7.445 9.428 5.625 -0.2614 -1.2241 -0.4499 435POPC C31536943 7.322 9.591 5.545 0.4898 -0.0125 -0.0559 435POPC H15X36944 7.228 9.534 5.530 1.6429 -2.3474 1.0610 435POPC H15Y36945 7.333 9.650 5.452 1.0450 0.9386 0.5960 435POPC C31636946 7.324 9.684 5.669 -0.2679 0.3444 0.3252 435POPC H16X36947 7.261 9.775 5.662 -2.1878 -0.9388 0.1271 435POPC H16Y36948 7.426 9.708 5.705 -0.6348 0.9529 0.9835 435POPC H16Z36949 7.283 9.629 5.756 -0.4988 1.4283 0.9205 436POPC N36950 6.246 9.925 3.751 -0.0800 -0.4265 -0.2632 436POPC C1236951 6.242 10.060 3.676 0.3711 0.2517 0.6005 436POPC H12A36952 6.253 10.029 3.573 -0.2958 1.1466 0.2439 436POPC H12B36953 6.326 10.122 3.705 -0.7250 1.6403 0.9425 436POPC C1336954 6.161 9.822 3.690 0.0330 0.3611 -0.0325 436POPC H13A36955 6.193 9.792 3.592 -0.8990 -0.9090 0.0234 436POPC H13B36956 6.175 9.732 3.749 -0.6537 1.6669 2.2658 436POPC H13C36957 6.059 9.855 3.683 -0.4645 -1.2772 -1.0389 436POPC C1436958 6.390 9.883 3.757 -0.4333 -0.2173 -0.2501 436POPC H14A36959 6.400 9.812 3.837 0.4265 -0.5513 -0.6395 436POPC H14B36960 6.410 9.845 3.657 -0.6370 2.7820 -1.5402 436POPC H14C36961 6.449 9.972 3.776 -0.0768 -0.5075 0.0207 436POPC C1536962 6.190 9.948 3.888 0.5156 0.3132 -0.0374 436POPC H15A36963 6.250 10.015 3.947 0.4174 0.4316 -0.0712 436POPC H15B36964 6.195 9.859 3.949 0.4631 1.3151 1.4757 436POPC H15C36965 6.086 9.977 3.892 0.8533 1.5964 -0.3517 436POPC C1136966 6.111 10.149 3.701 -0.6298 0.0289 0.2473 436POPC H11A36967 6.128 10.251 3.660 -1.3812 0.0890 0.0761 436POPC H11B36968 6.098 10.168 3.809 1.2339 1.0761 0.3227 436POPC P36969 5.858 10.059 3.733 -0.1610 -0.0130 0.2933 436POPC O1336970 5.904 10.019 3.869 0.0843 0.2329 -0.3346 436POPC O1436971 5.778 9.966 3.653 0.2953 0.3382 -0.1310 436POPC O1236972 5.993 10.091 3.645 0.4546 -0.2244 -0.2864 436POPC O1136973 5.793 10.203 3.734 -0.0887 0.2298 -0.2733 436POPC C136974 5.649 10.224 3.713 -0.0208 -0.1392 -0.5273 436POPC HA36975 5.589 10.131 3.707 -1.0996 0.5963 -1.5151 436POPC HB36976 5.638 10.283 3.620 1.7777 -0.6580 -1.1005 436POPC C236977 5.589 10.315 3.821 0.3442 0.0203 0.1700 436POPC HS36978 5.622 10.421 3.812 0.5963 -0.0227 0.5956 436POPC O2136979 5.620 10.259 3.946 0.1132 -0.5769 0.4566 436POPC C2136980 5.601 10.335 4.052 -0.2570 0.6647 -0.5915 436POPC O2236981 5.579 10.450 4.052 0.1059 -0.4110 -0.4463 436POPC C2236982 5.611 10.247 4.179 0.1130 0.6163 0.1226 436POPC H2R36983 5.532 10.297 4.238 -0.2114 -1.4915 1.6122 436POPC H2S36984 5.710 10.266 4.224 -0.5626 -1.2390 2.6394 436POPC C336985 5.433 10.334 3.799 -0.1597 -0.0166 -0.1090 436POPC HX36986 5.435 10.386 3.701 4.0774 -0.4657 -0.4493 436POPC HY36987 5.392 10.402 3.877 -1.2412 -1.2108 0.4106 436POPC O3136988 5.359 10.208 3.806 -0.3087 -0.0981 0.2148 436POPC C3136989 5.243 10.209 3.752 0.3263 -0.8981 -0.1932 436POPC O3236990 5.200 10.303 3.687 0.4458 -0.0605 0.2144 436POPC C3236991 5.172 10.072 3.775 -0.6066 -0.2930 -0.6845 436POPC H2X36992 5.248 9.992 3.763 0.4586 0.7859 -1.3906 436POPC H2Y36993 5.100 10.062 3.690 0.0199 2.3672 -1.6512 436POPC C2336994 5.603 10.091 4.164 -0.3218 -0.4149 -0.7606 436POPC H3R36995 5.643 10.048 4.259 0.9537 0.1896 -1.0035 436POPC H3S36996 5.669 10.054 4.083 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-0.1949 -0.2818 436POPC C21037014 4.965 9.805 4.602 0.5352 0.3098 -0.8190 436POPC H10137015 4.896 9.722 4.583 0.2127 0.5388 -0.6568 436POPC C21137016 4.981 9.857 4.746 -0.3174 0.9723 0.5758 436POPC H11R37017 4.929 9.955 4.752 1.5145 1.8910 2.9366 436POPC H11S37018 5.084 9.869 4.785 -0.8341 0.3294 2.2534 436POPC C21237019 4.909 9.766 4.849 -0.1027 0.2641 -0.5007 436POPC H12R37020 4.928 9.661 4.818 -0.0003 0.1189 0.0273 436POPC H12S37021 4.800 9.780 4.829 -0.2656 -1.1888 -0.7923 436POPC C21337022 4.951 9.801 4.992 -0.2820 0.0752 0.2912 436POPC H13R37023 5.062 9.799 4.993 -0.2836 -0.0028 0.2992 436POPC H13S37024 4.913 9.720 5.058 0.7275 -1.8086 -1.3666 436POPC C21437025 4.888 9.933 5.040 -0.3701 -0.4075 -1.4916 436POPC H14R37026 4.777 9.942 5.034 -0.6569 -2.2298 0.0893 436POPC H14S37027 4.934 10.015 4.982 0.0520 1.7596 1.6361 436POPC C21537028 4.918 9.965 5.188 -0.2519 -0.4208 0.4801 436POPC H15R37029 4.903 10.075 5.189 0.1513 -0.3655 0.4671 436POPC H15S37030 5.022 9.944 5.218 0.1325 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-0.3081 436POPC H5X37048 4.948 10.045 4.102 2.6738 1.3804 5.2042 436POPC H5Y37049 5.021 9.897 4.178 -1.1689 -1.7179 -1.0162 436POPC C3637050 4.839 9.867 4.059 -0.0801 -0.1704 -0.0881 436POPC H6X37051 4.833 9.777 4.124 -1.0491 -0.1213 -0.0835 436POPC H6Y37052 4.830 9.843 3.951 1.9273 -1.0017 -0.1120 436POPC C3737053 4.723 9.958 4.083 0.7528 1.0634 0.3487 436POPC H7X37054 4.627 9.903 4.073 1.1724 0.3672 0.1016 436POPC H7Y37055 4.716 10.040 4.008 -1.1808 -1.3515 -2.3564 436POPC C3837056 4.724 10.011 4.229 0.8538 -0.8369 -0.1156 436POPC H8X37057 4.782 10.106 4.229 -0.1004 -0.1936 -1.8824 436POPC H8Y37058 4.776 9.946 4.302 -0.8915 -1.3632 0.7061 436POPC C3937059 4.586 10.047 4.284 0.0162 -0.4691 -0.3168 436POPC H9X37060 4.518 9.958 4.288 2.1924 -2.2637 -1.0854 436POPC H9Y37061 4.557 10.117 4.202 -0.4959 -1.0768 -0.6670 436POPC C31037062 4.580 10.130 4.414 -0.0161 -0.0619 0.0205 436POPC H10X37063 4.471 10.154 4.415 -0.0362 0.4586 -3.4391 436POPC H10Y37064 4.639 10.224 4.409 0.9133 -0.6943 -2.4818 436POPC C31137065 4.614 10.050 4.540 -0.3152 -0.8024 -0.1779 436POPC H11X37066 4.724 10.039 4.550 -0.1034 1.4466 0.3867 436POPC H11Y37067 4.575 9.948 4.518 -1.7598 -0.2144 -0.4901 436POPC C31237068 4.551 10.126 4.663 -0.1286 0.9954 1.3774 436POPC H12X37069 4.442 10.142 4.646 -0.0256 0.5520 0.2387 436POPC H12Y37070 4.592 10.229 4.652 -0.4242 1.2998 2.8713 436POPC C31337071 4.575 10.058 4.800 0.0554 -0.0394 0.5977 436POPC H13X37072 4.673 10.096 4.838 -0.4738 0.6238 1.3261 436POPC H13Y37073 4.574 9.950 4.777 -2.6779 -0.1309 0.9065 436POPC C31437074 4.465 10.085 4.902 1.0175 -0.3012 -0.3729 436POPC H14X37075 4.369 10.063 4.851 1.6730 -0.9469 -1.3753 436POPC H14Y37076 4.467 10.192 4.933 -0.8631 0.6275 -3.0046 436POPC C31537077 4.474 10.013 5.038 0.1975 0.3676 0.6375 436POPC H15X37078 4.568 10.052 5.083 0.3490 -0.3031 0.9025 436POPC H15Y37079 4.487 9.903 5.029 0.5520 0.3506 1.2921 436POPC C31637080 4.349 10.051 5.118 -0.2131 0.6698 0.3858 436POPC H16X37081 4.261 9.991 5.085 -0.4735 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2.555 4.776 4.457 -0.9356 2.4028 -0.1257 450POPC H11Y38943 2.424 4.657 4.421 -0.4616 -0.1922 0.5751 450POPC C31238944 2.433 4.718 4.618 0.1046 -0.3277 0.6436 450POPC H12X38945 2.486 4.622 4.636 -1.4888 -1.2490 0.6705 450POPC H12Y38946 2.326 4.694 4.636 -0.0909 0.2366 0.2654 450POPC C31338947 2.494 4.824 4.712 0.5218 0.3383 0.3514 450POPC H13X38948 2.425 4.911 4.703 -0.4542 -0.6629 -4.2533 450POPC H13Y38949 2.597 4.851 4.680 1.1379 -0.6411 1.4209 450POPC C31438950 2.494 4.780 4.853 -0.0162 0.6063 0.3322 450POPC H14X38951 2.549 4.684 4.855 -0.2514 0.4771 0.9462 450POPC H14Y38952 2.389 4.770 4.889 0.3082 -0.5010 1.0096 450POPC C31538953 2.569 4.879 4.944 -0.0553 -0.6933 -0.6701 450POPC H15X38954 2.519 4.978 4.935 -0.4036 -0.9206 -1.2788 450POPC H15Y38955 2.676 4.878 4.915 0.0615 0.1254 -0.2969 450POPC C31638956 2.567 4.832 5.090 -0.3111 1.1564 0.4574 450POPC H16X38957 2.635 4.888 5.158 -0.8357 2.7259 -0.2566 450POPC H16Y38958 2.612 4.731 5.079 -0.5048 1.1861 -0.7363 450POPC H16Z38959 2.468 4.817 5.139 0.5069 1.0067 2.1580 451POPC N38960 9.965 6.783 3.508 0.1009 -0.4988 -0.8446 451POPC C1238961 9.856 6.675 3.508 -0.2266 0.1394 -0.4355 451POPC H12A38962 9.784 6.711 3.435 -1.0620 -0.5760 0.0211 451POPC H12B38963 9.801 6.667 3.601 1.2738 1.1353 0.5725 451POPC C1338964 10.044 6.786 3.385 0.5112 0.0089 0.2037 451POPC H13A38965 9.974 6.798 3.304 -0.6506 -0.8834 1.0338 451POPC H13B38966 10.104 6.876 3.391 0.4199 0.1242 -0.5156 451POPC H13C38967 10.109 6.701 3.375 1.2285 0.5989 -0.2401 451POPC C1438968 9.901 6.916 3.536 0.4401 -0.2834 -0.7804 451POPC H14A38969 9.853 6.925 3.632 -0.7765 -0.5910 -1.3462 451POPC H14B38970 9.983 6.986 3.546 0.8505 -0.9194 0.5609 451POPC H14C38971 9.839 6.951 3.455 -0.4868 0.1635 0.1036 451POPC C1538972 10.060 6.757 3.625 0.6039 -0.0957 0.4452 451POPC H15A38973 10.151 6.816 3.623 -0.0358 0.9010 -0.0472 451POPC H15B38974 10.095 6.655 3.625 0.4996 -0.2403 3.5260 451POPC H15C38975 10.009 6.775 3.719 1.7069 0.2002 1.0104 451POPC C1138976 9.905 6.535 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467POPC H12S41175 7.525 2.173 4.849 0.4621 -1.0501 -1.2659 467POPC C21341176 7.599 2.272 5.020 0.3901 0.2659 0.7428 467POPC H13R41177 7.617 2.367 4.966 -0.5778 1.2358 2.0705 467POPC H13S41178 7.682 2.262 5.094 -1.3909 -0.5716 2.7267 467POPC C21441179 7.470 2.288 5.108 -0.1670 0.6629 0.2482 467POPC H14R41180 7.464 2.196 5.169 2.5015 1.4711 1.9147 467POPC H14S41181 7.381 2.285 5.042 -0.1323 -2.8135 0.1627 467POPC C21541182 7.472 2.414 5.197 -0.5429 -0.6639 -0.0559 467POPC H15R41183 7.480 2.500 5.127 3.2468 0.1028 1.0983 467POPC H15S41184 7.559 2.414 5.266 -0.0435 -2.3110 -0.6526 467POPC C21641185 7.348 2.433 5.287 -0.0665 -0.4855 0.4376 467POPC H16R41186 7.252 2.408 5.238 0.0168 1.1925 -0.6637 467POPC H16S41187 7.326 2.534 5.326 -1.9730 -1.1150 1.1096 467POPC C21741188 7.360 2.345 5.414 0.0132 -0.0547 -0.1513 467POPC H17R41189 7.441 2.389 5.477 -2.6068 1.8720 2.1039 467POPC H17S41190 7.389 2.241 5.389 -0.0294 -0.1028 0.0032 467POPC C21841191 7.229 2.361 5.490 -0.1501 -0.8581 0.1751 467POPC H18R41192 7.213 2.468 5.515 1.5386 -0.3889 -0.6037 467POPC H18S41193 7.238 2.321 5.593 -1.4021 1.6210 1.3337 467POPC H18T41194 7.151 2.311 5.428 0.6650 -1.2536 -0.5537 467POPC C3341195 7.948 1.262 4.050 0.0717 0.2077 0.4984 467POPC H3X41196 8.054 1.234 4.068 -0.2542 -1.2108 0.3668 467POPC H3Y41197 7.888 1.233 4.140 -1.4349 0.4129 -0.4084 467POPC C3441198 7.946 1.415 4.036 0.1807 0.0935 -0.7117 467POPC H4X41199 7.940 1.464 4.136 3.0127 1.5476 -1.1546 467POPC H4Y41200 7.856 1.460 3.988 0.4704 1.8701 0.3114 467POPC C3541201 8.079 1.475 3.977 -0.0004 0.4313 -0.2798 467POPC H5X41202 8.067 1.576 3.932 1.2956 0.5287 -0.4482 467POPC H5Y41203 8.113 1.416 3.890 -3.2594 -1.3746 -0.4608 467POPC C3641204 8.193 1.490 4.089 0.1776 0.8381 0.7377 467POPC H6X41205 8.285 1.452 4.039 0.1388 0.0220 1.2775 467POPC H6Y41206 8.156 1.419 4.165 -0.3666 -0.5797 -0.7870 467POPC C3741207 8.198 1.631 4.129 -0.6979 0.4991 -0.6419 467POPC H7X41208 8.223 1.696 4.042 1.2347 -1.1549 -1.4042 467POPC H7Y41209 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4.727 0.0999 0.4741 0.3672 467POPC H13Y41227 8.204 2.101 4.696 -0.5584 0.7911 0.1965 467POPC C31441228 8.181 2.010 4.897 0.0739 0.0957 0.2068 467POPC H14X41229 8.282 1.969 4.917 -0.4467 -0.5252 1.6453 467POPC H14Y41230 8.113 1.936 4.944 -1.1624 -0.3510 -2.1037 467POPC C31541231 8.178 2.148 4.969 -0.0992 -0.2620 0.5387 467POPC H15X41232 8.071 2.174 4.982 0.1177 0.7764 0.2970 467POPC H15Y41233 8.218 2.213 4.889 1.6832 0.1615 1.6980 467POPC C31641234 8.275 2.163 5.087 0.1868 -0.7059 -0.0904 467POPC H16X41235 8.368 2.105 5.070 0.7392 -0.3665 1.6070 467POPC H16Y41236 8.216 2.126 5.173 -2.1150 2.3084 -0.2184 467POPC H16Z41237 8.293 2.269 5.114 -0.0062 -1.1411 1.8610 468POPC N41238 3.427 10.123 2.757 -0.1997 -0.1316 0.9956 468POPC C1241239 3.342 10.193 2.859 -0.3343 -0.7004 0.4260 468POPC H12A41240 3.317 10.113 2.927 0.2581 -1.4888 -0.2635 468POPC H12B41241 3.247 10.214 2.813 0.1664 -0.4471 -0.5216 468POPC C1341242 3.561 10.079 2.821 -0.2068 0.1626 -0.1538 468POPC H13A41243 3.612 10.002 2.764 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0.1824 -0.2849 0.0185 468POPC O1141261 3.603 10.262 3.245 -0.0843 0.3085 -0.1485 468POPC C141262 3.736 10.233 3.226 -0.5555 0.6297 0.2606 468POPC HA41263 3.789 10.314 3.170 1.3415 -0.2183 0.7573 468POPC HB41264 3.737 10.139 3.167 1.1945 2.7659 -3.5148 468POPC C241265 3.813 10.225 3.361 0.5078 0.7654 0.0356 468POPC HS41266 3.761 10.156 3.430 0.2248 -0.6694 -1.5319 468POPC O2141267 3.808 10.359 3.420 -0.0918 -0.4136 0.2239 468POPC C2141268 3.716 10.383 3.516 0.2653 0.2492 -0.4620 468POPC O2241269 3.652 10.288 3.565 1.0088 -0.2228 -0.1365 468POPC C2241270 3.721 10.530 3.556 -0.6955 -0.1559 -0.0382 468POPC H2R41271 3.616 10.567 3.547 -1.3080 -2.1142 -1.6176 468POPC H2S41272 3.776 10.591 3.481 -2.0384 0.9594 -0.1705 468POPC C341273 3.957 10.170 3.350 0.0710 0.0081 0.1434 468POPC HX41274 4.006 10.234 3.274 -0.1466 0.4914 0.4087 468POPC HY41275 3.944 10.068 3.307 -1.4740 -0.2698 1.1679 468POPC O3141276 4.020 10.168 3.477 -0.2269 0.7322 -0.5357 468POPC C3141277 4.123 10.244 3.487 0.0572 -0.6303 0.2786 468POPC O3241278 4.163 10.326 3.402 0.2048 0.3262 0.1767 468POPC C3241279 4.195 10.223 3.626 -0.3062 -0.1187 0.5537 468POPC H2X41280 4.273 10.146 3.612 -0.6915 -0.1628 -1.8740 468POPC H2Y41281 4.125 10.194 3.707 -0.4655 0.1650 0.5181 468POPC C2341282 3.773 10.559 3.699 -0.1543 0.1048 0.7060 468POPC H3R41283 3.756 10.666 3.720 1.3868 0.1381 2.0076 468POPC H3S41284 3.881 10.535 3.687 -0.2735 -0.4830 0.7656 468POPC C2441285 3.721 10.468 3.812 1.0089 0.4380 0.0112 468POPC H4R41286 3.784 10.376 3.811 1.1161 0.4953 -1.3431 468POPC H4S41287 3.618 10.433 3.788 1.0068 -0.5892 1.4434 468POPC C2541288 3.736 10.520 3.954 -0.1465 0.3069 0.9068 468POPC H5R41289 3.687 10.620 3.962 1.7109 1.4853 -1.2263 468POPC H5S41290 3.844 10.521 3.980 -0.1779 -2.5955 1.4793 468POPC C2641291 3.664 10.429 4.054 0.6750 0.5025 -0.6505 468POPC H6R41292 3.727 10.338 4.052 0.5148 0.3993 -1.1643 468POPC H6S41293 3.565 10.411 4.006 0.0932 -1.0795 1.0128 468POPC C2741294 3.655 10.491 4.193 -0.5974 0.1876 0.7231 468POPC H7R41295 3.589 10.580 4.188 -0.1210 0.4818 -2.4974 468POPC H7S41296 3.755 10.529 4.223 0.1356 -1.7845 0.9852 468POPC C2841297 3.603 10.397 4.302 -0.0115 -0.8488 0.2325 468POPC H8R41298 3.659 10.302 4.292 -0.4459 -1.0682 -0.1478 468POPC H8S41299 3.499 10.372 4.273 0.4667 -1.6386 -0.8721 468POPC C2941300 3.607 10.456 4.441 -0.0708 -1.1154 -0.1466 468POPC H9141301 3.565 10.557 4.452 0.5078 -0.6579 -1.7676 468POPC C21041302 3.651 10.396 4.554 -0.2326 0.0613 -1.0085 468POPC H10141303 3.640 10.446 4.652 0.8507 -2.3644 0.4333 468POPC C21141304 3.720 10.261 4.564 0.4310 0.2437 -0.3329 468POPC H11R41305 3.827 10.263 4.535 0.8306 0.1158 1.0574 468POPC H11S41306 3.670 10.191 4.494 -0.0215 0.2072 0.0226 468POPC C21241307 3.715 10.194 4.702 -0.0911 -0.3139 0.0635 468POPC H12R41308 3.614 10.219 4.742 -0.7868 -2.0689 -0.4886 468POPC H12S41309 3.800 10.236 4.760 -1.3197 -0.9803 2.4689 468POPC C21341310 3.726 10.040 4.684 -0.2649 -0.0796 0.6725 468POPC H13R41311 3.638 10.005 4.625 -1.3797 2.9492 0.3378 468POPC H13S41312 3.714 9.983 4.779 -1.6962 -2.3260 -0.7483 468POPC C21441313 3.856 10.005 4.614 0.5010 0.3585 -0.1647 468POPC H14R41314 3.939 10.060 4.663 -0.8662 3.6317 -1.2990 468POPC H14S41315 3.856 10.034 4.507 2.4698 0.5608 -0.1437 468POPC C21541316 3.885 9.852 4.625 0.1520 -0.1316 0.2315 468POPC H15R41317 3.795 9.796 4.591 -0.9866 0.5042 2.0490 468POPC H15S41318 3.890 9.839 4.735 -1.1233 -1.1934 0.1996 468POPC C21641319 4.008 9.814 4.536 0.0947 0.0268 -0.1194 468POPC H16R41320 3.998 9.869 4.439 1.5563 0.3550 -0.1046 468POPC H16S41321 4.008 9.705 4.517 2.6783 -0.7247 3.2792 468POPC C21741322 4.141 9.853 4.597 0.1361 -0.0932 0.3827 468POPC H17R41323 4.162 9.790 4.686 1.3409 0.2345 0.3519 468POPC H17S41324 4.145 9.963 4.615 1.1335 0.1359 -1.0278 468POPC C21841325 4.258 9.830 4.496 0.2928 -0.0041 -0.9115 468POPC H18R41326 4.345 9.880 4.542 -0.4299 -0.0021 0.5187 468POPC H18S41327 4.226 9.861 4.395 -1.2645 0.4203 -0.3200 468POPC H18T41328 4.282 9.721 4.494 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3.068 9.912 3.204 -2.6153 -0.7726 -0.7505 471POPC H15C41655 3.040 10.061 3.277 1.6937 0.2574 -0.2412 471POPC C1141656 3.150 9.928 3.676 0.3340 -0.3311 -0.1182 471POPC H11A41657 3.078 9.958 3.755 -0.8847 0.8532 -1.6340 471POPC H11B41658 3.239 9.994 3.685 -0.9793 1.3327 1.4022 471POPC P41659 3.093 9.683 3.768 -0.1377 0.0847 -0.0386 471POPC O1341660 3.126 9.550 3.707 0.4866 0.3324 0.0976 471POPC O1441661 2.951 9.709 3.767 0.2186 -0.3973 -0.0496 471POPC O1241662 3.183 9.792 3.688 0.0131 0.5053 0.5487 471POPC O1141663 3.135 9.684 3.918 -0.6950 -0.2944 -1.1374 471POPC C141664 3.256 9.759 3.966 -0.1883 -0.7198 0.8011 471POPC HA41665 3.231 9.807 4.064 -1.1461 -0.5523 0.4800 471POPC HB41666 3.295 9.830 3.890 2.4661 -3.2257 -0.3601 471POPC C241667 3.370 9.662 4.018 -0.2558 0.6538 -0.3860 471POPC HS41668 3.381 9.568 3.960 -0.3285 -0.0167 0.6839 471POPC O2141669 3.325 9.625 4.153 -0.0772 -0.1565 0.0265 471POPC C2141670 3.386 9.519 4.190 0.5074 1.1171 -0.1661 471POPC O2241671 3.454 9.442 4.127 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471POPC H4S41689 3.630 9.483 4.339 0.6710 2.3165 0.6676 471POPC C2541690 3.658 9.421 4.535 0.8386 -0.4691 0.2089 471POPC H5R41691 3.699 9.325 4.498 1.3308 -0.7863 1.5237 471POPC H5S41692 3.600 9.401 4.627 2.0838 0.2152 1.1794 471POPC C2641693 3.784 9.500 4.586 0.7720 -0.3341 -0.1428 471POPC H6R41694 3.737 9.581 4.646 0.4735 0.4475 -1.3970 471POPC H6S41695 3.844 9.543 4.503 1.1068 0.5855 0.5596 471POPC C2741696 3.871 9.419 4.678 0.3414 0.4195 -0.3543 471POPC H7R41697 3.899 9.322 4.631 -0.1613 -0.1741 0.5405 471POPC H7S41698 3.809 9.399 4.768 1.0126 2.1470 0.5375 471POPC C2841699 4.000 9.483 4.738 -0.3945 -0.1192 0.2342 471POPC H8R41700 4.000 9.593 4.749 -0.4149 -0.0712 -0.2420 471POPC H8S41701 4.083 9.458 4.668 -0.9115 -4.6972 0.9337 471POPC C2941702 4.041 9.424 4.878 0.1002 0.0573 0.2701 471POPC H9141703 4.083 9.322 4.876 -3.7820 -1.8168 2.7223 471POPC C21041704 4.037 9.492 4.989 0.5748 -0.4353 -0.4030 471POPC H10141705 4.065 9.436 5.079 0.9722 1.0432 0.4367 471POPC C21141706 3.984 9.633 5.008 -0.4369 0.1241 0.3362 471POPC H11R41707 3.886 9.661 4.964 0.5693 3.0634 -0.2979 471POPC H11S41708 4.048 9.710 4.959 0.0792 -0.6106 -0.1667 471POPC C21241709 4.002 9.672 5.155 -0.0164 0.1293 0.1130 471POPC H12R41710 3.924 9.613 5.208 -0.2651 -0.4467 -0.8662 471POPC H12S41711 3.973 9.778 5.166 -0.4865 -0.2534 3.8963 471POPC C21341712 4.146 9.654 5.212 -0.1466 -0.6959 0.3876 471POPC H13R41713 4.218 9.709 5.147 0.6819 -0.8929 1.1250 471POPC H13S41714 4.181 9.549 5.214 -0.0889 -0.6735 2.2750 471POPC C21441715 4.156 9.704 5.360 -0.8175 0.0391 -0.1154 471POPC H14R41716 4.087 9.664 5.436 0.9299 0.7819 1.9709 471POPC H14S41717 4.138 9.814 5.360 1.5113 0.5232 2.5105 471POPC C21541718 4.300 9.690 5.417 -0.7101 0.5833 -0.1636 471POPC H15R41719 4.361 9.782 5.404 -1.3388 1.1016 0.4807 471POPC H15S41720 4.334 9.606 5.352 -1.4084 -1.3564 1.8222 471POPC C21641721 4.297 9.634 5.561 -0.3710 -0.0597 0.2301 471POPC H16R41722 4.237 9.706 5.622 -1.1970 -0.8630 0.3751 471POPC H16S41723 4.394 9.630 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471POPC C31241758 3.518 9.675 5.400 -0.3503 0.0638 -0.8208 471POPC H12X41759 3.438 9.681 5.478 -0.4001 -0.0693 -0.8602 471POPC H12Y41760 3.579 9.766 5.387 -0.4189 0.2059 -0.1704 471POPC C31341761 3.613 9.562 5.428 0.2964 -0.0772 -0.1376 471POPC H13X41762 3.680 9.570 5.340 -2.2719 -0.7799 -2.2871 471POPC H13Y41763 3.563 9.463 5.423 0.1819 -0.0678 0.6233 471POPC C31441764 3.681 9.573 5.566 -0.4056 -0.4876 -0.4441 471POPC H14X41765 3.729 9.479 5.600 1.5391 1.7620 3.8578 471POPC H14Y41766 3.615 9.593 5.653 1.6690 0.8059 0.9340 471POPC C31541767 3.788 9.678 5.565 -0.3620 0.1111 0.4023 471POPC H15X41768 3.753 9.782 5.548 0.0027 -0.0898 -1.9075 471POPC H15Y41769 3.858 9.652 5.483 4.8744 -0.5805 4.5830 471POPC C31641770 3.853 9.684 5.700 -0.2456 -0.3095 0.7294 471POPC H16X41771 3.791 9.744 5.771 -0.4434 2.2425 -1.4197 471POPC H16Y41772 3.951 9.734 5.686 -0.7370 0.3798 -0.4434 471POPC H16Z41773 3.848 9.579 5.735 -0.9071 -0.8015 -0.7406 472POPC N41774 1.029 5.959 3.065 0.0842 0.5014 0.0453 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5.316 -0.7076 -0.1616 0.6137 472POPC H13X41896 0.413 5.450 5.321 -0.8802 -0.1916 -0.2398 472POPC H13Y41897 0.319 5.592 5.302 -1.3085 -2.0235 0.5525 472POPC C31441898 0.470 5.626 5.449 -0.1494 -0.2376 -0.2119 472POPC H14X41899 0.414 5.600 5.542 2.4790 -0.1122 1.5324 472POPC H14Y41900 0.467 5.735 5.433 -0.1294 -0.2606 -0.3648 472POPC C31541901 0.624 5.595 5.468 0.6035 -0.3020 0.4350 472POPC H15X41902 0.677 5.643 5.384 -1.2439 -0.1342 -0.7023 472POPC H15Y41903 0.628 5.484 5.463 0.3287 -0.2524 -2.5569 472POPC C31641904 0.670 5.643 5.609 -0.3174 -0.7185 0.2619 472POPC H16X41905 0.779 5.624 5.616 -0.2152 -0.0294 0.5941 472POPC H16Y41906 0.621 5.578 5.685 -0.0978 -0.2493 0.8099 472POPC H16Z41907 0.653 5.751 5.626 3.3671 -0.1618 1.2056 473POPC N41908 2.546 3.300 3.642 -0.5157 -0.2602 0.3406 473POPC C1241909 2.601 3.150 3.657 -0.1580 0.7726 -0.4163 473POPC H12A41910 2.708 3.142 3.674 0.1749 -1.9200 -2.9289 473POPC H12B41911 2.604 3.103 3.560 3.0786 1.6231 -0.8535 473POPC C1341912 2.500 3.347 3.781 0.8982 -0.0303 -0.9009 473POPC H13A41913 2.586 3.369 3.843 1.6078 -0.8297 -1.5610 473POPC H13B41914 2.437 3.434 3.771 2.3392 1.5527 2.4143 473POPC H13C41915 2.428 3.275 3.816 0.3219 0.4710 -1.0319 473POPC C1441916 2.657 3.394 3.604 -0.1389 -0.0274 0.9624 473POPC H14A41917 2.736 3.417 3.674 2.9870 -1.5618 -1.7435 473POPC H14B41918 2.710 3.345 3.523 0.9866 1.8137 0.5317 473POPC H14C41919 2.617 3.487 3.567 -0.0276 -0.2976 0.1206 473POPC C1541920 2.430 3.310 3.550 -0.1002 0.5170 0.3788 473POPC H15A41921 2.454 3.288 3.447 0.7812 -2.8737 1.1761 473POPC H15B41922 2.384 3.408 3.552 1.1717 1.1405 0.9527 473POPC H15C41923 2.364 3.232 3.583 -0.3338 -0.2184 -1.6844 473POPC C1141924 2.526 3.053 3.750 -0.3959 0.0753 -0.3176 473POPC H11A41925 2.525 3.102 3.850 -1.1316 0.1876 -0.3738 473POPC H11B41926 2.594 2.969 3.776 0.3411 0.5821 -0.5789 473POPC P41927 2.384 2.911 3.595 0.4689 0.3786 -0.5095 473POPC O1341928 2.504 2.911 3.510 -0.7964 -0.3195 0.1592 473POPC O1441929 2.255 2.919 3.524 -0.3016 0.0601 -0.3264 473POPC O1241930 2.397 3.019 3.711 -0.3937 0.3067 0.2636 473POPC O1141931 2.396 2.772 3.677 0.6070 0.0383 0.0673 473POPC C141932 2.281 2.738 3.760 -0.5779 0.8561 0.2841 473POPC HA41933 2.273 2.627 3.755 0.8699 0.7374 -4.0745 473POPC HB41934 2.184 2.780 3.726 1.1158 1.9208 -3.8759 473POPC C241935 2.305 2.784 3.908 -0.1301 0.4660 0.4166 473POPC HS41936 2.328 2.892 3.895 0.1058 0.7343 2.6702 473POPC O2141937 2.417 2.722 3.966 0.0585 0.6357 0.4447 473POPC C2141938 2.490 2.789 4.051 0.4265 -0.8807 -0.1329 473POPC O2241939 2.472 2.908 4.075 0.4338 -0.2375 -0.1161 473POPC C2241940 2.587 2.702 4.121 -0.2801 0.1175 -0.8823 473POPC H2R41941 2.686 2.731 4.080 0.4599 -1.1826 -0.0772 473POPC H2S41942 2.566 2.597 4.092 0.8570 -0.0810 -1.0250 473POPC C341943 2.174 2.752 3.991 0.4177 0.2379 -0.3488 473POPC HX41944 2.159 2.642 3.990 0.7598 0.1933 -0.4502 473POPC HY41945 2.082 2.800 3.951 -0.8509 0.1292 2.1954 473POPC O3141946 2.193 2.790 4.131 -0.1896 0.2170 0.6874 473POPC C3141947 2.153 2.909 4.164 -0.4158 0.5444 0.1762 473POPC O3241948 2.100 2.993 4.088 -0.4762 -0.4858 -1.3077 473POPC C3241949 2.172 2.915 4.317 -0.0754 -0.4256 0.1170 473POPC H2X41950 2.274 2.880 4.342 0.5859 0.6946 -0.9183 473POPC H2Y41951 2.096 2.850 4.366 -2.2778 0.8775 -1.3686 473POPC C2341952 2.587 2.723 4.276 -0.3859 0.0979 0.2638 473POPC H3R41953 2.604 2.830 4.304 0.9846 0.1553 -0.7049 473POPC H3S41954 2.672 2.664 4.315 -0.4225 -0.3466 -0.3144 473POPC C2441955 2.459 2.674 4.350 0.4357 1.1671 0.1017 473POPC H4R41956 2.461 2.564 4.341 0.0155 1.2359 -0.9128 473POPC H4S41957 2.377 2.721 4.292 1.4122 2.0100 -0.6374 473POPC C2541958 2.459 2.710 4.496 1.1576 0.1095 0.3251 473POPC H5R41959 2.491 2.815 4.515 0.7171 0.4633 -0.7746 473POPC H5S41960 2.527 2.635 4.541 0.8133 -0.7201 -0.4987 473POPC C2641961 2.316 2.691 4.567 0.0176 -0.2552 -0.0087 473POPC H6R41962 2.263 2.607 4.517 -0.3557 -2.3242 3.4953 473POPC H6S41963 2.257 2.786 4.563 0.5040 0.0559 0.1340 473POPC C2741964 2.323 2.658 4.712 -0.8458 0.4872 -0.6426 473POPC H7R41965 2.364 2.555 4.723 -0.6406 0.8514 3.6926 473POPC H7S41966 2.220 2.649 4.751 0.5982 -4.4422 3.0589 473POPC C2841967 2.418 2.741 4.806 0.5189 -0.0260 0.0204 473POPC H8R41968 2.525 2.734 4.776 0.8337 -1.7715 1.4179 473POPC H8S41969 2.401 2.695 4.905 -2.5074 1.6527 0.4183 473POPC C2941970 2.381 2.882 4.819 0.6379 -0.1248 -0.2501 473POPC H9141971 2.362 2.938 4.726 -3.0131 0.8981 0.9388 473POPC C21041972 2.396 2.964 4.926 -0.5026 -0.8032 -0.2378 473POPC H10141973 2.361 3.068 4.912 0.8296 -0.3187 -0.1559 473POPC C21141974 2.449 2.929 5.062 -0.5861 -0.0636 -0.4327 473POPC H11R41975 2.488 2.825 5.057 4.5861 1.5530 0.3844 473POPC H11S41976 2.380 2.936 5.149 0.3487 1.8025 0.2225 473POPC C21241977 2.580 3.014 5.092 0.3457 -0.2493 0.0531 473POPC H12R41978 2.543 3.116 5.116 -2.2893 -0.8517 -1.0889 473POPC H12S41979 2.638 3.018 4.998 1.0550 1.2852 0.5147 473POPC C21341980 2.652 2.966 5.219 0.3771 0.0555 0.5238 473POPC H13R41981 2.663 2.856 5.221 0.4725 0.0683 0.7816 473POPC H13S41982 2.584 2.983 5.306 0.4984 -0.2138 0.6729 473POPC C21441983 2.781 3.051 5.247 -0.1920 0.8765 -0.6559 473POPC H14R41984 2.769 3.160 5.235 0.4526 1.0978 0.5371 473POPC H14S41985 2.850 3.026 5.164 2.5766 -0.0235 1.7168 473POPC C21541986 2.853 3.025 5.377 0.2920 0.3211 0.2912 473POPC H15R41987 2.952 3.074 5.372 1.6573 -1.7035 3.6778 473POPC H15S41988 2.865 2.916 5.394 0.8618 0.7908 3.6082 473POPC C21641989 2.770 3.072 5.499 0.2593 0.0896 -0.0871 473POPC H16R41990 2.686 3.003 5.523 -1.8785 2.3965 -0.5842 473POPC H16S41991 2.747 3.176 5.471 0.8631 -0.5041 -3.1982 473POPC C21741992 2.850 3.085 5.629 -0.4986 1.2449 -0.0855 473POPC H17R41993 2.942 3.141 5.604 3.2877 -3.5412 1.4863 473POPC H17S41994 2.888 2.983 5.650 0.6936 1.5530 -0.6655 473POPC C21841995 2.771 3.156 5.736 0.3618 0.0440 0.6790 473POPC H18R41996 2.735 3.254 5.698 0.3710 -0.2155 -0.0100 473POPC H18S41997 2.827 3.159 5.832 -1.2537 -0.4500 1.6852 473POPC H18T41998 2.682 3.097 5.767 -0.1101 1.4638 2.1444 473POPC 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4.978 2.3775 -0.4385 1.9732 473POPC C3942017 2.039 3.504 4.987 -0.1673 -0.5369 0.1608 473POPC H9X42018 1.939 3.524 4.942 -0.5096 -0.1455 1.0628 473POPC H9Y42019 2.108 3.585 4.956 -0.6234 0.9484 2.7184 473POPC C31042020 2.007 3.502 5.142 -0.3313 -0.0820 0.5409 473POPC H10X42021 2.101 3.496 5.199 1.4686 2.3842 -1.8944 473POPC H10Y42022 1.954 3.408 5.169 -0.2141 -0.3928 -0.2690 473POPC C31142023 1.919 3.619 5.191 -0.2199 0.3464 0.2556 473POPC H11X42024 1.836 3.620 5.116 0.5295 -1.0250 -0.6395 473POPC H11Y42025 1.975 3.714 5.177 -1.2573 1.2637 1.9793 473POPC C31242026 1.857 3.608 5.334 -0.5420 0.2303 -0.4657 473POPC H12X42027 1.779 3.528 5.338 0.5532 -0.8812 -0.7386 473POPC H12Y42028 1.794 3.698 5.346 1.9627 2.4280 -2.5827 473POPC C31342029 1.969 3.575 5.440 0.4542 0.1045 0.3335 473POPC H13X42030 2.052 3.647 5.427 -0.9419 1.6120 -0.7263 473POPC H13Y42031 2.000 3.472 5.411 -2.3623 -1.6132 2.8153 473POPC C31442032 1.919 3.578 5.586 -0.5329 0.7228 -0.4726 473POPC H14X42033 1.863 3.672 5.607 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5.445 0.6665 -0.3428 0.5835 536POPC H18S50439 2.317 10.611 5.456 0.3234 0.2994 1.6374 536POPC H18T50440 2.493 10.642 5.510 -0.0657 0.9978 -0.5561 536POPC C3350441 3.297 11.485 3.891 0.1081 -0.4177 0.3085 536POPC H3X50442 3.353 11.547 3.818 0.8429 -0.0713 1.1513 536POPC H3Y50443 3.368 11.449 3.969 -0.3481 -0.4531 0.7130 536POPC C3450444 3.187 11.559 3.971 -0.1752 -0.0906 0.0649 536POPC H4X50445 3.112 11.614 3.910 0.9587 -1.0058 -2.2959 536POPC H4Y50446 3.231 11.641 4.031 1.1605 -0.7377 0.0109 536POPC C3550447 3.114 11.462 4.069 -0.7503 0.0402 0.3346 536POPC H5X50448 3.188 11.386 4.102 -1.6443 -0.3912 1.4129 536POPC H5Y50449 3.026 11.414 4.020 -1.2249 0.2580 0.9557 536POPC C3650450 3.063 11.538 4.192 -0.4243 0.4116 -0.4042 536POPC H6X50451 2.996 11.619 4.156 -0.6425 0.5411 0.2739 536POPC H6Y50452 3.152 11.572 4.249 0.1490 -0.1717 -0.9379 536POPC C3750453 2.965 11.452 4.268 -0.2084 -0.4304 0.1180 536POPC H7X50454 2.874 11.430 4.209 0.6087 0.9248 -1.7856 536POPC H7Y50455 2.936 11.511 4.357 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-0.2295 -0.1309 0.3833 547POPC HX51860 0.458 7.607 4.023 -2.2496 -1.8899 3.0577 547POPC HY51861 0.425 7.590 3.845 0.2156 1.3254 0.5689 547POPC O3151862 0.315 7.463 3.973 -0.4215 0.8956 -0.2641 547POPC C3151863 0.236 7.411 3.880 -0.4203 0.3990 -0.9932 547POPC O3251864 0.197 7.470 3.780 -0.2402 0.0234 0.3038 547POPC C3251865 0.211 7.272 3.899 -0.2209 0.5969 0.3710 547POPC H2X51866 0.247 7.218 3.809 -1.1442 1.1839 -0.3671 547POPC H2Y51867 0.101 7.265 3.917 -0.1543 -0.1649 0.5444 547POPC C2351868 0.173 7.645 4.395 0.0659 -0.1996 0.1325 547POPC H3R51869 0.125 7.689 4.484 0.9999 -0.6743 0.8883 547POPC H3S51870 0.267 7.703 4.389 -0.9353 1.6726 1.6659 547POPC C2451871 0.194 7.497 4.425 -0.3004 0.0681 -0.4316 547POPC H4R51872 0.269 7.455 4.354 0.3109 2.2171 -1.1338 547POPC H4S51873 0.094 7.450 4.419 0.3008 -1.5730 1.6258 547POPC C2551874 0.236 7.461 4.568 -0.1731 -0.7616 -0.0289 547POPC H5R51875 0.347 7.468 4.563 -0.3162 1.8117 -0.7384 547POPC H5S51876 0.220 7.353 4.592 2.2331 -0.7028 2.3341 547POPC C2651877 0.188 7.543 4.687 0.3251 -0.3188 -0.5320 547POPC H6R51878 0.078 7.544 4.697 0.4205 0.2368 0.6067 547POPC H6S51879 0.210 7.651 4.672 1.8917 -0.4998 0.2242 547POPC C2751880 0.253 7.504 4.821 0.3678 -0.2521 -0.0954 547POPC H7R51881 0.362 7.525 4.817 -0.1882 2.8870 -2.2565 547POPC H7S51882 0.237 7.394 4.827 -2.1986 0.1109 1.4138 547POPC C2851883 0.192 7.581 4.950 -0.4099 0.1262 -0.0020 547POPC H8R51884 0.100 7.518 4.954 0.4097 -1.0754 0.5952 547POPC H8S51885 0.163 7.686 4.929 -3.6809 -0.8021 -0.6865 547POPC C2951886 0.267 7.569 5.078 -0.1869 -0.2656 -0.4589 547POPC H9151887 0.370 7.609 5.074 0.0113 0.2313 4.0624 547POPC C21051888 0.238 7.517 5.197 0.6884 0.4037 -0.1609 547POPC H10151889 0.308 7.546 5.276 2.2200 1.1945 -1.7474 547POPC C21151890 0.108 7.464 5.239 -0.2126 0.2081 -0.1598 547POPC H11R51891 0.030 7.485 5.162 -1.9388 -0.4410 1.3625 547POPC H11S51892 0.069 7.510 5.332 0.5296 -0.4937 0.5151 547POPC C21251893 0.090 7.310 5.257 0.1716 -0.8049 -0.3719 547POPC H12R51894 0.117 7.265 5.160 0.4559 -0.0822 -0.6349 547POPC H12S51895 -0.017 7.286 5.273 0.0033 0.9157 1.5405 547POPC C21351896 0.171 7.255 5.380 -0.5142 0.4437 -0.2359 547POPC H13R51897 0.126 7.309 5.465 -2.4322 1.7075 -1.9500 547POPC H13S51898 0.277 7.286 5.363 -0.9574 1.0370 -2.2501 547POPC C21451899 0.149 7.108 5.406 0.3089 -0.4632 0.2268 547POPC H14R51900 0.046 7.095 5.445 0.4727 0.2245 0.8976 547POPC H14S51901 0.167 7.050 5.313 1.8540 0.5409 -0.1433 547POPC C21551902 0.243 7.054 5.510 -0.5338 0.0368 0.1195 547POPC H15R51903 0.220 6.947 5.532 -3.3638 -0.0473 -2.5214 547POPC H15S51904 0.238 7.111 5.606 1.8998 -0.8917 0.8806 547POPC C21651905 0.391 7.048 5.466 0.2072 -0.3050 0.3498 547POPC H16R51906 0.446 7.142 5.488 0.0199 -0.7768 3.1939 547POPC H16S51907 0.403 7.033 5.356 1.2718 1.3754 0.1968 547POPC C21751908 0.466 6.932 5.542 -0.3141 -0.6440 -0.0171 547POPC H17R51909 0.401 6.845 5.519 -1.0870 0.5664 -2.7514 547POPC H17S51910 0.456 6.951 5.651 -1.1254 -2.0322 0.1712 547POPC C21851911 0.616 6.913 5.506 0.3823 0.0833 -0.0614 547POPC H18R51912 0.680 6.968 5.578 0.0799 -0.5989 0.7321 547POPC H18S51913 0.639 6.960 5.407 -1.2419 1.1645 0.0397 547POPC H18T51914 0.656 6.810 5.491 1.3706 0.6191 -1.4163 547POPC C3351915 0.283 7.194 4.008 -0.5112 0.2079 -0.2424 547POPC H3X51916 0.391 7.216 4.020 -0.6236 0.2734 0.7274 547POPC H3Y51917 0.263 7.086 3.995 -1.6455 0.3940 -0.1399 547POPC C3451918 0.217 7.226 4.141 0.0420 0.4612 -0.7906 547POPC H4X51919 0.108 7.206 4.135 -0.0594 0.3877 0.8855 547POPC H4Y51920 0.229 7.334 4.162 0.3634 0.1809 0.5902 547POPC C3551921 0.285 7.150 4.256 -0.1116 0.2717 0.4589 547POPC H5X51922 0.365 7.210 4.303 1.5335 -3.0644 2.2912 547POPC H5Y51923 0.331 7.057 4.216 -1.0177 -0.8685 1.9702 547POPC C3651924 0.192 7.131 4.383 0.6589 0.8156 0.2154 547POPC H6X51925 0.119 7.049 4.367 -1.1489 2.4614 -0.3327 547POPC H6Y51926 0.132 7.223 4.400 0.7254 0.9597 -0.2959 547POPC C3751927 0.271 7.099 4.506 0.1032 0.0254 0.5448 547POPC H7X51928 0.343 7.180 4.529 -0.4635 0.5242 0.5999 547POPC H7Y51929 0.331 7.008 4.487 0.1001 -0.3300 2.1080 547POPC C3851930 0.183 7.076 4.620 0.2385 0.1330 -0.7719 547POPC H8X51931 0.117 6.995 4.583 1.5026 -0.8521 -0.9350 547POPC H8Y51932 0.115 7.161 4.643 0.2995 0.2075 -0.8724 547POPC C3951933 0.258 7.025 4.742 -0.3557 0.2160 0.4834 547POPC H9X51934 0.298 7.112 4.797 -0.8350 0.2465 0.7865 547POPC H9Y51935 0.336 6.956 4.704 -2.0426 -0.6116 -1.7670 547POPC C31051936 0.173 6.948 4.831 -0.0271 -0.6457 -0.6860 547POPC H10X51937 0.136 6.858 4.776 -1.5738 2.0837 -4.5268 547POPC H10Y51938 0.082 7.010 4.844 1.5734 1.5193 0.7871 547POPC C31151939 0.229 6.923 4.972 -0.7002 0.6024 -0.4833 547POPC H11X51940 0.243 7.016 5.030 -0.7777 1.0360 -1.1498 547POPC H11Y51941 0.325 6.866 4.966 -0.6478 0.3936 1.5394 547POPC C31251942 0.138 6.828 5.057 1.0783 0.0151 0.4941 547POPC H12X51943 0.091 6.741 5.006 -2.1533 3.0003 -2.1495 547POPC H12Y51944 0.052 6.894 5.082 -0.1825 -2.0643 1.9372 547POPC C31351945 0.195 6.778 5.184 -0.1169 0.0672 -0.3081 547POPC H13X51946 0.259 6.857 5.227 1.7080 -0.4081 -1.9824 547POPC H13Y51947 0.263 6.691 5.170 -0.0115 -0.0874 1.0864 547POPC C31451948 0.100 6.715 5.282 -1.2762 -0.0685 0.0105 547POPC H14X51949 0.057 6.629 5.227 -0.2426 -0.2013 -0.6119 547POPC H14Y51950 0.011 6.773 5.315 -1.0527 0.3480 -0.1181 547POPC C31551951 0.159 6.644 5.407 0.0707 -0.0903 0.1910 547POPC H15X51952 0.205 6.729 5.461 -3.0680 2.3999 -0.7145 547POPC H15Y51953 0.240 6.572 5.382 0.8932 0.3437 1.5086 547POPC C31651954 0.054 6.575 5.496 1.0702 0.0262 0.0879 547POPC H16X51955 0.092 6.524 5.587 0.0506 -0.1391 0.4410 547POPC H16Y51956 -0.006 6.506 5.434 0.9591 0.9020 -0.8157 547POPC H16Z51957 -0.018 6.653 5.530 0.0851 0.0309 -1.8933 548POPC N51958 2.810 1.035 3.385 -0.8708 0.3886 -0.9675 548POPC C1251959 2.793 0.956 3.514 -0.4556 -0.1780 -0.3326 548POPC H12A51960 2.892 0.942 3.556 -0.1254 2.0448 -0.2596 548POPC H12B51961 2.752 0.858 3.498 0.7810 -0.9327 0.8812 548POPC C1351962 2.878 1.166 3.404 -0.5485 0.3735 0.0164 548POPC H13A51963 2.984 1.158 3.422 0.1197 2.2701 -2.4814 548POPC H13B51964 2.868 1.226 3.315 0.4670 0.2806 -0.1643 548POPC H13C51965 2.830 1.215 3.488 -2.2754 -1.0686 -0.0662 548POPC C1451966 2.892 0.947 3.295 -0.6299 0.1000 -0.0961 548POPC H14A51967 2.892 0.975 3.190 -0.1941 -0.4123 -0.2327 548POPC H14B51968 2.995 0.947 3.326 -1.1623 -1.1097 1.7798 548POPC H14C51969 2.849 0.848 3.299 -2.8574 1.0319 1.7881 548POPC C1551970 2.675 1.061 3.316 -0.7495 0.5300 0.4269 548POPC H15A51971 2.595 1.081 3.386 -1.0863 0.2842 0.1110 548POPC H15B51972 2.663 0.970 3.260 0.1994 1.5499 -1.5322 548POPC H15C51973 2.675 1.143 3.245 -1.4237 0.0832 -0.0937 548POPC C1151974 2.700 1.019 3.621 -0.8583 -0.1301 -0.7378 548POPC H11A51975 2.739 0.972 3.713 0.2197 -1.4529 -1.8335 548POPC H11B51976 2.609 0.959 3.603 -0.5391 -0.9559 0.3167 548POPC P51977 2.540 1.228 3.660 -0.2511 0.0630 -0.1188 548POPC O1351978 2.466 1.249 3.536 0.2459 -0.4230 -0.4662 548POPC O1451979 2.563 1.354 3.737 -0.0691 0.0997 0.2809 548POPC O1251980 2.681 1.162 3.630 0.3352 -0.0961 0.7720 548POPC O1151981 2.468 1.115 3.741 -0.2910 -0.2338 -0.0315 548POPC C151982 2.512 1.103 3.881 -0.3427 -0.4221 -0.3365 548POPC HA51983 2.483 1.195 3.938 -1.0158 -0.1395 -1.1071 548POPC HB51984 2.620 1.081 3.892 -0.0991 0.3187 -1.1509 548POPC C251985 2.442 0.983 3.952 -0.3151 0.3557 0.1425 548POPC HS51986 2.332 0.996 3.947 -0.4826 -1.0210 0.0668 548POPC O2151987 2.481 0.981 4.098 0.3642 -0.3780 0.2127 548POPC C2151988 2.438 0.887 4.184 -0.1564 -0.7791 0.6875 548POPC O2251989 2.350 0.808 4.154 -0.0933 0.1297 0.4630 548POPC C2251990 2.497 0.901 4.321 -0.3195 0.4750 -0.4336 548POPC H2R51991 2.418 0.945 4.385 0.2812 1.0000 -0.0280 548POPC H2S51992 2.586 0.968 4.320 0.0067 0.0706 0.3629 548POPC C351993 2.467 0.857 3.866 0.2050 -0.5141 0.5135 548POPC HX51994 2.424 0.866 3.764 -1.6606 -1.4233 1.1698 548POPC HY51995 2.405 0.778 3.914 -0.3986 -1.0207 -1.0198 548POPC O3151996 2.604 0.819 3.854 0.5952 0.2848 0.0174 548POPC C3151997 2.644 0.723 3.935 0.4098 0.4050 -0.6116 548POPC O3251998 2.580 0.661 4.018 0.0124 -0.7130 0.0970 548POPC C3251999 2.794 0.714 3.924 0.6146 0.4991 -0.3662 548POPC H2X52000 2.831 0.814 3.892 -0.4494 1.0123 -0.0327 548POPC H2Y52001 2.824 0.639 3.848 1.3811 -0.1728 0.5672 548POPC C2352002 2.541 0.766 4.378 0.0125 -0.2806 0.6400 548POPC H3R52003 2.628 0.726 4.322 0.9700 2.5491 -0.0629 548POPC H3S52004 2.460 0.691 4.371 -0.5681 0.1746 2.0870 548POPC C2452005 2.586 0.786 4.524 -0.1229 -0.1672 0.0446 548POPC H4R52006 2.520 0.860 4.573 2.0326 1.6716 0.3467 548POPC H4S52007 2.682 0.840 4.508 0.1964 -1.3882 -2.7897 548POPC C2552008 2.613 0.659 4.609 0.2081 -0.5770 0.9583 548POPC H5R52009 2.697 0.605 4.559 1.7594 2.0177 0.5810 548POPC H5S52010 2.522 0.596 4.607 0.2202 -0.5876 -0.4327 548POPC C2652011 2.643 0.696 4.754 -0.2495 -0.3531 -0.1794 548POPC H6R52012 2.557 0.756 4.792 0.1228 -0.4792 0.8971 548POPC H6S52013 2.739 0.752 4.754 0.1048 -0.9491 -0.6716 548POPC C2752014 2.667 0.563 4.832 0.4537 0.5072 0.5443 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CLA56934 1.396 5.825 8.993 -0.1800 0.4473 -0.0876 737CLA CLA56935 3.376 0.993 9.973 0.0980 -0.2013 -0.0057 738CLA CLA56936 9.800 2.563 22.442 0.1390 -0.1720 -0.4891 739CLA CLA56937 4.043 4.270 9.719 0.2276 0.0975 -0.0977 740CLA CLA56938 11.455 7.851 19.441 -0.3031 -0.5941 0.1981 741CLA CLA56939 5.894 4.860 10.993 -0.4235 0.0767 -0.0803 742CLA CLA56940 4.391 4.458 9.289 -0.0026 -0.3865 0.6791 743CLA CLA56941 9.385 5.717 8.867 0.0102 -0.2279 -0.0382 744CLA CLA56942 10.433 1.953 9.923 0.3910 -0.2461 0.0033 745CLA CLA56943 1.854 10.248 11.883 0.1370 0.0906 0.2768 746CLA CLA56944 5.012 2.878 11.552 0.0302 -0.1497 -0.6556 747CLA CLA56945 2.772 3.132 9.459 0.0487 -0.1554 -0.0027 748CLA CLA56946 5.586 4.447 7.939 -0.0938 0.2720 -0.3121 749CLA CLA56947 7.570 2.480 1.520 -0.0197 -0.2617 -0.0484 750CLA CLA56948 3.608 8.082 22.235 -0.7373 -0.0728 -0.1587 751CLA CLA56949 4.478 1.835 2.973 0.6496 0.4789 0.1449 752CLA CLA56950 10.929 5.913 8.698 0.2212 0.0151 0.3144 753CLA CLA56951 2.621 7.881 2.844 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CLA56969 5.357 5.815 3.856 -0.2479 -0.3279 0.1617 772CLA CLA56970 9.540 8.565 12.110 0.0702 0.2692 0.1528 773CLA CLA56971 10.634 7.223 21.068 0.1987 -0.2128 0.2485 774CLA CLA56972 4.884 2.237 3.788 0.0961 -0.6958 -0.0852 775CLA CLA56973 11.077 3.945 19.689 -0.0552 0.3322 -0.1166 776CLA CLA56974 3.817 2.074 7.988 -0.0459 -0.3176 -0.6461 777CLA CLA56975 6.873 6.779 10.653 0.1431 0.4908 -0.0709 778CLA CLA56976 7.008 8.463 2.745 0.0796 0.1731 0.1072 779CLA CLA56977 0.504 0.292 12.583 -0.2556 0.3722 0.3092 780CLA CLA56978 6.673 9.143 11.240 -0.3485 -0.0671 -0.0409 781CLA CLA56979 3.789 1.756 9.150 -0.0415 0.1134 0.2270 782CLA CLA56980 10.688 5.427 1.514 0.5901 0.0562 0.4956 783CLA CLA56981 2.520 5.593 1.132 0.0638 -0.3546 -0.4169 784CLA CLA56982 1.307 7.343 10.851 0.1957 -0.0353 -0.2013 785CLA CLA56983 4.450 7.158 14.173 0.1462 0.0380 -0.0659 786CLA CLA56984 3.734 11.361 0.507 0.2548 -0.3790 0.2566 787CLA CLA56985 2.092 7.707 13.681 -0.4109 -0.1185 0.1956 788TIP3 OH256986 10.847 0.283 10.003 -0.2210 0.4431 0.0654 788TIP3 H156987 10.898 0.236 10.069 -0.0856 -0.1773 -0.4716 788TIP3 H256988 10.756 0.260 10.021 -0.2382 0.7860 0.4297 789TIP3 OH256989 5.983 9.145 12.592 0.2928 -0.4448 0.4364 789TIP3 H156990 5.961 9.059 12.627 1.7396 -0.2471 1.9223 789TIP3 H256991 6.042 9.127 12.518 -0.4426 -0.7451 -0.0951 790TIP3 OH256992 10.207 9.373 8.547 0.0155 -0.2755 -0.8286 790TIP3 H156993 10.300 9.388 8.562 -0.4416 2.3027 -0.1195 790TIP3 H256994 10.164 9.400 8.628 -1.4237 -0.2368 -1.5657 791TIP3 OH256995 10.546 2.005 9.045 0.1137 0.0806 -0.6715 791TIP3 H156996 10.632 2.047 9.050 -0.1955 0.7260 -0.7018 791TIP3 H256997 10.488 2.064 9.092 -0.0490 -1.0792 0.6645 792TIP3 OH256998 6.958 5.307 14.060 -0.5401 -0.2797 -0.0608 792TIP3 H156999 7.022 5.357 14.009 -1.5640 0.3566 -0.7661 792TIP3 H257000 6.959 5.220 14.020 0.9887 -0.7600 0.9396 793TIP3 OH257001 8.743 4.279 10.923 -0.0464 -0.7296 -0.0267 793TIP3 H157002 8.820 4.324 10.959 0.7060 -2.1064 0.1360 793TIP3 H257003 8.755 4.284 10.828 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799TIP3 H257021 8.074 11.273 9.464 0.0931 0.1305 -0.4532 800TIP3 OH257022 10.667 10.509 9.364 -0.4745 0.5420 -0.0098 800TIP3 H157023 10.582 10.541 9.332 -1.6669 -1.1147 1.2779 800TIP3 H257024 10.691 10.571 9.433 -1.3079 0.3140 0.5017 801TIP3 OH257025 3.690 7.546 9.151 -0.0219 0.0411 0.3891 801TIP3 H157026 3.600 7.577 9.156 -0.4533 -0.6554 -1.9588 801TIP3 H257027 3.716 7.561 9.060 2.0497 -0.3070 0.8603 802TIP3 OH257028 2.609 11.001 9.823 -0.1347 -0.4927 -0.3612 802TIP3 H157029 2.643 11.002 9.912 -1.0719 0.1545 0.0141 802TIP3 H257030 2.518 10.972 9.833 -0.2303 -0.4574 -1.1047 803TIP3 OH257031 0.774 2.596 14.052 -0.8409 0.1655 0.0485 803TIP3 H157032 0.784 2.614 13.959 0.3241 -0.7377 -0.0265 803TIP3 H257033 0.734 2.509 14.056 0.9513 -0.7011 0.3458 804TIP3 OH257034 6.034 6.125 7.700 -0.2788 0.4317 -0.2555 804TIP3 H157035 6.054 6.136 7.793 -2.1857 1.8451 0.0685 804TIP3 H257036 6.102 6.173 7.654 0.9959 -0.7409 0.3569 805TIP3 OH257037 7.483 4.012 14.800 0.2383 -0.4155 0.1471 805TIP3 H157038 7.521 3.942 14.746 0.0666 -0.4006 0.0062 805TIP3 H257039 7.491 3.979 14.890 1.0082 -0.2092 0.1641 806TIP3 OH257040 3.102 11.041 12.983 -0.2646 -0.1385 -0.1032 806TIP3 H157041 3.060 11.062 13.067 -0.7545 0.8167 -0.5678 806TIP3 H257042 3.080 11.115 12.927 0.0879 -0.7560 -1.0691 807TIP3 OH257043 5.063 4.193 9.024 0.1978 0.2726 -0.3576 807TIP3 H157044 5.087 4.155 9.108 -0.6904 1.8397 0.6615 807TIP3 H257045 4.967 4.197 9.026 0.2411 2.4002 -0.4439 808TIP3 OH257046 3.734 2.697 11.222 0.7047 0.5671 -0.2158 808TIP3 H157047 3.758 2.689 11.315 0.6247 1.5563 -0.0955 808TIP3 H257048 3.794 2.763 11.188 0.6508 0.2964 -0.8417 809TIP3 OH257049 3.886 2.849 12.424 -0.1683 -0.2692 -0.2143 809TIP3 H157050 3.873 2.848 12.519 -1.4201 1.0608 -0.3415 809TIP3 H257051 3.977 2.880 12.413 0.0115 -0.5082 0.5487 810TIP3 OH257052 7.702 4.479 9.688 0.1256 0.1091 -0.6416 810TIP3 H157053 7.618 4.525 9.689 0.1515 0.1436 0.1858 810TIP3 H257054 7.701 4.424 9.766 1.5384 1.3595 0.3112 811TIP3 OH257055 10.545 9.630 8.105 -0.1250 0.0003 0.0640 811TIP3 H157056 10.540 9.722 8.082 -0.0747 0.1209 0.5269 811TIP3 H257057 10.540 9.628 8.200 -0.7727 -0.5246 0.0281 812TIP3 OH257058 8.242 5.669 8.187 -0.0717 0.3916 -0.3558 812TIP3 H157059 8.200 5.747 8.225 -1.7363 -0.7921 0.3575 812TIP3 H257060 8.190 5.596 8.220 1.5044 -1.0440 -0.9456 813TIP3 OH257061 6.783 2.418 10.590 0.4381 0.1007 0.0536 813TIP3 H157062 6.773 2.508 10.620 1.5656 0.7572 -1.4284 813TIP3 H257063 6.709 2.404 10.531 0.0082 -0.1125 0.6339 814TIP3 OH257064 8.841 2.117 10.367 -0.2352 -0.0851 -0.3577 814TIP3 H157065 8.936 2.102 10.370 -0.1380 -0.0428 -2.3012 814TIP3 H257066 8.828 2.197 10.417 0.9056 0.5286 -1.0035 815TIP3 OH257067 10.204 10.524 14.944 0.0072 -0.0690 0.2469 815TIP3 H157068 10.209 10.570 15.028 0.0534 0.6151 -0.1280 815TIP3 H257069 10.290 10.534 14.905 -1.0656 3.1100 -1.6821 816TIP3 OH257070 1.856 5.380 7.822 -0.1785 0.2302 0.2243 816TIP3 H157071 1.876 5.461 7.774 -1.8044 0.8273 0.4965 816TIP3 H257072 1.828 5.318 7.755 0.9750 -0.1097 0.0267 817TIP3 OH257073 9.849 3.690 7.903 -0.2738 0.2777 -0.3630 817TIP3 H157074 9.928 3.723 7.946 -0.5081 1.3538 -0.7248 817TIP3 H257075 9.879 3.613 7.855 1.0407 1.8086 -2.1692 818TIP3 OH257076 4.260 8.142 12.208 0.0856 -0.6120 0.9829 818TIP3 H157077 4.348 8.105 12.208 -0.6012 -2.4697 -0.8445 818TIP3 H257078 4.207 8.076 12.253 -0.7897 -0.8408 -0.3241 819TIP3 OH257079 6.031 3.271 8.613 -0.6739 -0.6294 0.0172 819TIP3 H157080 5.992 3.218 8.683 1.1849 -0.0834 1.5337 819TIP3 H257081 5.980 3.352 8.614 -1.0507 -0.8666 0.3266 820TIP3 OH257082 2.408 8.163 9.549 -0.4475 -0.0785 0.1214 820TIP3 H157083 2.435 8.253 9.568 -3.0572 0.7931 0.1102 820TIP3 H257084 2.414 8.155 9.453 -1.9081 0.7312 -0.0616 821TIP3 OH257085 1.037 0.147 7.720 -0.2526 -0.5560 -0.2211 821TIP3 H157086 1.000 0.167 7.806 -0.6659 -1.7636 -0.0994 821TIP3 H257087 1.098 0.218 7.703 0.8559 -0.9937 1.6838 822TIP3 OH257088 6.616 0.778 8.682 -0.1086 0.3238 0.3059 822TIP3 H157089 6.640 0.731 8.761 0.9209 0.8857 0.3335 822TIP3 H257090 6.699 0.809 8.645 -0.6377 0.7801 -0.5418 823TIP3 OH257091 7.734 1.559 10.698 0.2327 -0.5303 -0.2509 823TIP3 H157092 7.817 1.550 10.745 0.2624 0.6785 -0.0534 823TIP3 H257093 7.751 1.520 10.612 1.2897 0.5026 -0.5360 824TIP3 OH257094 2.251 9.811 9.750 0.1178 -0.0498 0.6545 824TIP3 H157095 2.164 9.832 9.717 1.0286 1.3025 -1.0308 824TIP3 H257096 2.275 9.730 9.704 0.2718 0.2971 0.1228 825TIP3 OH257097 2.362 2.855 14.582 0.2225 -0.1890 -0.1880 825TIP3 H157098 2.336 2.816 14.498 -0.6501 -0.8156 0.3548 825TIP3 H257099 2.399 2.782 14.631 0.3440 0.0854 0.1231 826TIP3 OH257100 2.240 0.393 9.909 -0.1285 0.2865 -0.0747 826TIP3 H157101 2.153 0.355 9.895 -0.4372 1.1728 -0.6046 826TIP3 H257102 2.225 0.467 9.968 0.5279 -0.6210 1.2754 827TIP3 OH257103 8.582 7.540 13.981 0.7113 -0.2878 -0.2934 827TIP3 H157104 8.555 7.629 14.001 -0.7395 -1.0027 1.3180 827TIP3 H257105 8.556 7.526 13.890 -2.1270 -0.0239 0.3641 828TIP3 OH257106 11.543 6.229 10.589 -0.0923 0.0401 0.1715 828TIP3 H157107 11.612 6.293 10.608 0.5111 -0.7241 0.6593 828TIP3 H257108 11.468 6.281 10.560 -0.1009 1.0811 1.9315 829TIP3 OH257109 1.544 3.033 10.839 0.1304 -0.2098 0.0985 829TIP3 H157110 1.531 2.992 10.924 -2.0133 0.8228 0.3311 829TIP3 H257111 1.502 2.973 10.777 0.1168 -0.0809 -0.0166 830TIP3 OH257112 1.440 7.599 10.540 -0.4510 -0.1913 0.3334 830TIP3 H157113 1.468 7.586 10.631 1.8323 2.0116 0.0716 830TIP3 H257114 1.378 7.672 10.544 -0.6128 -0.3177 0.1538 831TIP3 OH257115 1.020 2.891 12.005 0.6968 -0.0012 0.3525 831TIP3 H157116 1.103 2.883 11.958 1.1188 0.4459 1.0093 831TIP3 H257117 0.954 2.898 11.936 1.6329 4.9417 -0.4028 832TIP3 OH257118 0.658 1.498 11.542 0.4852 -0.2474 -0.2899 832TIP3 H157119 0.718 1.514 11.469 0.7583 0.3402 0.0603 832TIP3 H257120 0.678 1.409 11.571 0.8102 -0.2504 -0.5228 833TIP3 OH257121 0.540 11.243 11.068 -0.1282 -0.3875 -0.0018 833TIP3 H157122 0.451 11.237 11.102 0.1600 -1.7362 0.6044 833TIP3 H257123 0.595 11.214 11.141 0.7609 -0.1518 -0.5636 834TIP3 OH257124 4.712 2.525 14.963 -0.1296 -0.0229 0.4532 834TIP3 H157125 4.723 2.458 15.030 0.5621 0.7898 1.1815 834TIP3 H257126 4.635 2.574 14.991 0.4651 0.6441 0.9658 835TIP3 OH257127 1.901 7.385 8.183 -0.3047 0.4678 1.2073 835TIP3 H157128 1.969 7.317 8.192 -0.5590 0.0636 0.1559 835TIP3 H257129 1.823 7.344 8.220 -0.7070 -0.2213 -0.3177 836TIP3 OH257130 2.078 8.441 9.038 0.0300 -0.1340 0.0726 836TIP3 H157131 2.056 8.496 8.963 -0.6255 -1.1780 -0.5221 836TIP3 H257132 2.059 8.351 9.009 2.0679 -0.8108 0.6343 837TIP3 OH257133 1.407 2.458 7.184 0.0306 -0.2006 0.4356 837TIP3 H157134 1.385 2.369 7.212 -1.5077 -0.3350 -1.0354 837TIP3 H257135 1.450 2.446 7.099 0.3200 0.4314 0.4904 838TIP3 OH257136 6.738 4.420 13.039 -0.5402 0.3074 -0.2614 838TIP3 H157137 6.780 4.490 13.088 -0.9823 0.9030 -0.7227 838TIP3 H257138 6.781 4.340 13.070 -1.6847 0.5133 2.0230 839TIP3 OH257139 5.980 4.263 12.613 -0.4073 0.4112 0.2760 839TIP3 H157140 5.992 4.168 12.613 1.2099 0.5798 0.6773 839TIP3 H257141 5.888 4.275 12.634 -0.7308 -1.0734 -0.1534 840TIP3 OH257142 1.493 3.977 7.211 -0.8537 0.0725 -0.3651 840TIP3 H157143 1.460 3.892 7.241 -1.0069 -0.4699 -2.0129 840TIP3 H257144 1.504 3.967 7.117 0.4619 1.4579 -0.3907 841TIP3 OH257145 2.781 1.154 7.294 0.0798 0.0220 0.6529 841TIP3 H157146 2.864 1.162 7.248 0.1981 0.9200 1.0104 841TIP3 H257147 2.803 1.168 7.386 -0.4017 -0.1438 0.7941 842TIP3 OH257148 7.682 7.705 13.618 -0.0928 0.1909 -0.5476 842TIP3 H157149 7.730 7.658 13.549 -0.1308 0.5985 -0.8543 842TIP3 H257150 7.650 7.785 13.576 1.9670 1.6880 0.5419 843TIP3 OH257151 5.735 9.837 13.652 0.6554 -0.4354 -0.0296 843TIP3 H157152 5.676 9.775 13.610 0.8143 0.2745 -1.3751 843TIP3 H257153 5.792 9.783 13.707 0.3764 -1.4004 -0.6696 844TIP3 OH257154 9.018 1.350 11.030 -0.2979 0.2486 0.3280 844TIP3 H157155 9.042 1.288 10.961 0.5747 0.7446 0.1632 844TIP3 H257156 9.022 1.436 10.988 1.8215 0.7157 1.3335 845TIP3 OH257157 9.373 7.137 9.057 -0.0523 -0.6608 -0.0763 845TIP3 H157158 9.295 7.189 9.035 0.1192 -0.3368 0.0714 845TIP3 H257159 9.343 7.046 9.054 -0.4117 -0.5434 -0.1215 846TIP3 OH257160 3.348 11.008 8.440 -0.3959 -0.2284 0.2633 846TIP3 H157161 3.297 10.928 8.457 -1.0700 -0.8857 -3.8089 846TIP3 H257162 3.283 11.078 8.437 -0.7361 -0.5647 -1.8378 847TIP3 OH257163 0.571 2.037 13.127 -0.3097 -0.2246 -0.6822 847TIP3 H157164 0.570 1.952 13.081 0.5559 -0.5705 -0.0851 847TIP3 H257165 0.496 2.033 13.186 1.4568 -1.9026 1.6261 848TIP3 OH257166 8.992 4.639 8.846 0.5791 -0.3174 0.3921 848TIP3 H157167 9.049 4.688 8.905 1.7261 -1.1470 -0.0041 848TIP3 H257168 8.967 4.561 8.897 0.1323 -0.1688 0.4085 849TIP3 OH257169 9.615 9.495 7.846 -0.2356 -0.6196 -0.7321 849TIP3 H157170 9.677 9.448 7.901 -1.0272 -1.8301 -0.8340 849TIP3 H257171 9.658 9.579 7.827 0.5368 -0.6568 0.7488 850TIP3 OH257172 10.523 1.488 9.269 0.4484 -0.1826 -0.8312 850TIP3 H157173 10.454 1.550 9.244 1.0341 0.0510 -1.9111 850TIP3 H257174 10.579 1.482 9.192 1.4494 -0.6300 -0.0866 851TIP3 OH257175 6.117 9.662 14.401 -0.7042 -0.2113 -0.5732 851TIP3 H157176 6.100 9.640 14.309 -2.4081 -1.6737 0.0397 851TIP3 H257177 6.128 9.578 14.444 0.7759 0.4761 0.4893 852TIP3 OH257178 0.501 6.731 13.995 -0.3526 -0.0498 -0.4330 852TIP3 H157179 0.411 6.733 13.961 -0.1854 0.5797 -0.8642 852TIP3 H257180 0.556 6.738 13.917 0.1200 -1.8357 -0.3114 853TIP3 OH257181 0.984 4.150 6.966 0.0111 0.3791 0.3406 853TIP3 H157182 0.981 4.061 6.931 -0.2724 0.5338 -0.0280 853TIP3 H257183 0.892 4.177 6.971 0.1688 1.1894 -0.9017 854TIP3 OH257184 11.481 9.179 8.581 0.3204 -0.4818 -0.0285 854TIP3 H157185 11.422 9.191 8.506 1.5315 -0.5589 -1.0313 854TIP3 H257186 11.537 9.256 8.580 0.7245 -0.7657 0.4434 855TIP3 OH257187 0.395 9.218 10.285 0.5691 -0.6623 0.7193 855TIP3 H157188 0.401 9.126 10.311 -0.5088 -0.4681 1.7642 855TIP3 H257189 0.307 9.227 10.248 1.0997 -0.3049 -0.4975 856TIP3 OH257190 0.453 9.339 9.594 0.7954 -0.1387 0.8375 856TIP3 H157191 0.518 9.386 9.541 1.9136 0.4428 2.6515 856TIP3 H257192 0.424 9.268 9.537 2.1837 0.2499 -0.4428 857TIP3 OH257193 2.447 6.067 8.358 0.0722 0.0942 0.3826 857TIP3 H157194 2.494 6.096 8.280 0.3677 -1.0118 0.1299 857TIP3 H257195 2.461 5.972 8.360 -1.0485 -0.0708 1.0434 858TIP3 OH257196 3.129 7.503 14.054 -0.7292 -0.2880 0.2756 858TIP3 H157197 3.213 7.544 14.035 -1.5274 1.4729 0.3285 858TIP3 H257198 3.066 7.575 14.050 -2.3084 -1.6472 -0.2478 859TIP3 OH257199 4.345 0.524 9.305 -0.0985 0.4230 0.1263 859TIP3 H157200 4.312 0.578 9.233 1.7967 -0.5130 -1.5681 859TIP3 H257201 4.344 0.435 9.270 1.2231 -0.0106 1.1198 860TIP3 OH257202 3.870 2.888 11.857 0.0604 0.2734 0.8555 860TIP3 H157203 3.888 2.909 11.948 -0.1946 -0.6346 1.1215 860TIP3 H257204 3.897 2.797 11.846 0.2289 0.4146 -0.0170 861TIP3 OH257205 5.240 1.460 7.722 0.4382 -0.4223 0.3870 861TIP3 H157206 5.275 1.537 7.766 0.5095 -0.3408 0.1892 861TIP3 H257207 5.248 1.480 7.629 0.8218 -0.8273 0.3273 862TIP3 OH257208 0.733 6.554 10.172 -0.0755 0.0871 -0.5577 862TIP3 H157209 0.668 6.585 10.109 -0.7933 0.8007 0.4915 862TIP3 H257210 0.783 6.632 10.195 0.2054 -0.1746 -0.2731 863TIP3 OH257211 1.480 4.240 9.268 -0.3175 0.2618 -0.5771 863TIP3 H157212 1.433 4.234 9.184 1.2232 2.6440 -1.7248 863TIP3 H257213 1.448 4.165 9.318 -0.8281 -1.6900 -3.5196 864TIP3 OH257214 10.262 10.010 8.124 -0.2460 0.4761 -0.6791 864TIP3 H157215 10.265 9.977 8.213 -1.3552 -0.5379 -0.9920 864TIP3 H257216 10.203 9.950 8.078 0.3364 0.9557 -2.1039 865TIP3 OH257217 1.942 0.905 12.062 -0.4733 0.1624 0.5284 865TIP3 H157218 1.858 0.927 12.102 0.3189 2.7637 0.9481 865TIP3 H257219 2.006 0.917 12.133 0.2821 -1.9639 0.2769 866TIP3 OH257220 4.314 5.134 11.668 0.3879 -0.6848 0.2533 866TIP3 H157221 4.331 5.102 11.580 2.2606 2.3836 -0.6593 866TIP3 H257222 4.297 5.228 11.657 -1.0147 -0.5042 3.0273 867TIP3 OH257223 10.195 2.123 12.134 0.5988 0.2131 -0.7067 867TIP3 H157224 10.216 2.194 12.073 -1.6649 2.3867 0.8713 867TIP3 H257225 10.254 2.138 12.208 1.1135 -0.4774 -0.9652 868TIP3 OH257226 6.314 2.243 14.391 -0.5443 0.1713 -0.1924 868TIP3 H157227 6.344 2.320 14.343 -1.2208 0.8631 0.4692 868TIP3 H257228 6.306 2.175 14.325 -0.2941 0.7684 -0.8515 869TIP3 OH257229 8.746 2.851 9.784 -0.3856 -0.1835 -0.1627 869TIP3 H157230 8.710 2.920 9.730 -1.9269 0.1950 1.2727 869TIP3 H257231 8.722 2.874 9.874 -0.2801 -2.1679 0.4428 870TIP3 OH257232 2.579 4.211 9.000 -0.1363 0.0539 0.0434 870TIP3 H157233 2.513 4.261 9.048 -0.4248 -0.1462 -0.1433 870TIP3 H257234 2.645 4.276 8.976 0.5019 -0.0078 1.5347 871TIP3 OH257235 5.224 6.442 10.339 0.1241 0.0304 0.8042 871TIP3 H157236 5.168 6.478 10.406 -0.9019 1.4920 -0.7561 871TIP3 H257237 5.168 6.383 10.289 0.5665 -0.1897 0.5556 872TIP3 OH257238 2.986 9.292 9.889 0.3443 -0.0767 -1.0051 872TIP3 H157239 3.066 9.313 9.841 1.1810 -0.7467 0.0455 872TIP3 H257240 3.017 9.244 9.966 -0.9903 0.4997 -0.0784 873TIP3 OH257241 7.716 1.270 12.258 -0.4917 0.1045 0.4892 873TIP3 H157242 7.758 1.195 12.301 1.6057 1.1019 0.3192 873TIP3 H257243 7.729 1.254 12.164 -0.6191 0.3584 0.4275 874TIP3 OH257244 7.670 2.362 7.883 0.0473 0.0960 0.0142 874TIP3 H157245 7.700 2.278 7.847 0.1196 -0.9427 2.2892 874TIP3 H257246 7.575 2.351 7.892 0.2330 -0.4110 1.7549 875TIP3 OH257247 6.718 7.722 8.998 -0.7176 -0.0833 -0.5680 875TIP3 H157248 6.667 7.686 9.071 -2.4988 -0.4627 -1.9353 875TIP3 H257249 6.711 7.656 8.929 -1.3671 1.4329 -2.0112 876TIP3 OH257250 1.319 6.714 8.820 0.4122 -0.5425 0.0965 876TIP3 H157251 1.410 6.743 8.822 0.2410 -0.0324 0.7474 876TIP3 H257252 1.322 6.626 8.781 1.1166 -0.3080 -0.3788 877TIP3 OH257253 10.858 4.358 7.210 0.1138 -0.5351 0.4295 877TIP3 H157254 10.786 4.405 7.168 0.8218 0.0976 -0.1048 877TIP3 H257255 10.920 4.427 7.235 0.7431 -1.1068 0.4776 878TIP3 OH257256 1.045 0.855 7.323 -0.2580 0.1171 -0.1625 878TIP3 H157257 1.031 0.944 7.355 0.0359 0.0135 0.2749 878TIP3 H257258 1.064 0.865 7.230 -1.7394 0.3813 -0.4582 879TIP3 OH257259 7.922 1.622 11.787 0.3475 -0.1529 0.0673 879TIP3 H157260 7.886 1.569 11.717 0.7747 2.0023 -1.9002 879TIP3 H257261 7.850 1.682 11.811 1.3872 1.7807 -1.3997 880TIP3 OH257262 10.495 5.966 11.900 -0.1625 -0.4853 -0.0187 880TIP3 H157263 10.434 5.977 11.827 -1.2220 0.2311 0.9291 880TIP3 H257264 10.540 6.050 11.906 -1.0427 -0.0620 0.9624 881TIP3 OH257265 9.154 6.541 11.422 0.3503 -0.3111 -0.6920 881TIP3 H157266 9.125 6.450 11.429 -0.8344 -0.0141 -1.4308 881TIP3 H257267 9.081 6.587 11.380 0.4367 1.2314 0.7163 882TIP3 OH257268 7.290 10.489 10.205 -0.5136 0.8546 -0.5832 882TIP3 H157269 7.211 10.474 10.257 0.4064 -0.6709 0.4506 882TIP3 H257270 7.336 10.558 10.252 -0.5889 0.8031 -0.4299 883TIP3 OH257271 6.317 6.287 11.784 0.3304 0.6214 0.3067 883TIP3 H157272 6.311 6.217 11.849 1.9005 1.7515 1.7779 883TIP3 H257273 6.365 6.357 11.829 0.1337 2.0649 -1.5945 884TIP3 OH257274 7.290 0.301 7.628 -0.1700 -0.1053 -0.4627 884TIP3 H157275 7.360 0.244 7.598 1.3128 0.1957 2.1086 884TIP3 H257276 7.324 0.390 7.616 0.3790 0.0299 1.6228 885TIP3 OH257277 7.211 0.970 8.264 0.0947 0.1790 -0.1513 885TIP3 H157278 7.200 1.062 8.244 1.8678 0.7539 1.1800 885TIP3 H257279 7.238 0.930 8.181 -0.4314 0.8894 -0.6754 886TIP3 OH257280 3.469 10.470 13.748 0.4037 -0.2626 0.0724 886TIP3 H157281 3.398 10.434 13.801 0.8601 -1.4985 -0.1234 886TIP3 H257282 3.508 10.538 13.803 -0.9493 0.4861 0.1540 887TIP3 OH257283 11.281 4.016 10.892 0.0007 0.2403 -0.3961 887TIP3 H157284 11.366 3.974 10.907 -0.6814 -1.2261 -0.4645 887TIP3 H257285 11.218 3.944 10.895 -1.2558 1.3074 -0.2899 888TIP3 OH257286 8.497 10.051 8.030 -0.0290 0.5770 0.5102 888TIP3 H157287 8.521 10.016 7.945 -1.8615 -0.8066 0.4890 888TIP3 H257288 8.562 10.015 8.091 0.3664 0.2846 -0.0794 889TIP3 OH257289 10.371 9.958 12.783 -1.0463 -0.3906 -0.3736 889TIP3 H157290 10.347 9.934 12.694 -1.9624 0.5490 -0.3918 889TIP3 H257291 10.320 10.037 12.802 1.9943 1.7630 -0.4263 890TIP3 OH257292 7.895 5.372 7.552 -0.0466 0.4062 0.4500 890TIP3 H157293 7.984 5.367 7.519 -0.1646 -1.6224 0.3137 890TIP3 H257294 7.905 5.372 7.647 0.1521 2.7870 0.4856 891TIP3 OH257295 7.575 1.370 11.353 -0.3423 -0.4731 0.1592 891TIP3 H157296 7.583 1.442 11.291 1.9677 0.3961 1.3148 891TIP3 H257297 7.647 1.385 11.415 -0.2445 -3.3564 0.8761 892TIP3 OH257298 10.251 8.896 7.535 0.7710 -0.5491 -0.6532 892TIP3 H157299 10.227 8.933 7.451 0.4628 -1.3378 -0.9180 892TIP3 H257300 10.269 8.972 7.591 0.8325 -0.0259 -1.3824 893TIP3 OH257301 6.618 8.179 13.259 -0.6099 0.5489 -0.2872 893TIP3 H157302 6.616 8.092 13.297 0.1814 0.4930 -0.3532 893TIP3 H257303 6.536 8.220 13.286 0.4138 0.9425 2.4648 894TIP3 OH257304 11.298 9.409 9.206 0.2180 -0.2762 -0.0138 894TIP3 H157305 11.233 9.479 9.213 1.5198 1.2026 -1.5800 894TIP3 H257306 11.381 9.456 9.193 0.9010 -2.0666 -2.9504 895TIP3 OH257307 3.240 9.226 11.252 -0.5755 0.1987 -0.0312 895TIP3 H157308 3.193 9.292 11.302 -0.5479 0.2703 -0.0994 895TIP3 H257309 3.276 9.274 11.177 -0.5141 0.1167 -0.0539 896TIP3 OH257310 4.004 8.604 8.509 -0.3735 0.7366 -0.0673 896TIP3 H157311 3.963 8.518 8.504 -1.8846 1.4376 -0.4772 896TIP3 H257312 3.971 8.641 8.591 2.1707 0.0518 1.3721 897TIP3 OH257313 9.283 3.229 10.694 -0.0817 -0.2543 -0.2229 897TIP3 H157314 9.256 3.277 10.616 1.4571 1.5089 0.2661 897TIP3 H257315 9.308 3.142 10.661 2.4846 1.0717 -2.0984 898TIP3 OH257316 2.235 6.757 13.504 0.0809 0.1760 -0.3268 898TIP3 H157317 2.256 6.664 13.493 0.6074 0.3853 -1.1851 898TIP3 H257318 2.319 6.802 13.492 -0.0715 0.7337 0.6083 899TIP3 OH257319 8.753 9.934 10.289 -0.1213 -0.2270 -0.2779 899TIP3 H157320 8.680 9.993 10.272 1.5859 1.8345 -0.9481 899TIP3 H257321 8.788 9.914 10.202 1.6688 1.0081 0.0953 900TIP3 OH257322 6.128 10.267 8.667 0.3225 0.7190 -0.3541 900TIP3 H157323 6.053 10.326 8.672 0.3846 0.8377 -0.8043 900TIP3 H257324 6.108 10.207 8.596 1.3031 1.6884 -1.4870 901TIP3 OH257325 6.192 2.317 11.699 -0.1985 0.2490 0.1833 901TIP3 H157326 6.208 2.363 11.782 0.9439 -2.4614 1.6036 901TIP3 H257327 6.113 2.265 11.715 -0.3818 0.2401 -0.7019 902TIP3 OH257328 8.842 1.402 8.247 -0.0705 0.3687 -0.3783 902TIP3 H157329 8.848 1.332 8.182 1.3607 1.0677 -1.0511 902TIP3 H257330 8.810 1.359 8.326 1.4242 -1.1910 -0.5606 903TIP3 OH257331 8.443 10.330 12.642 -0.2412 0.1805 -0.2520 903TIP3 H157332 8.430 10.248 12.689 0.4888 0.1703 -0.0522 903TIP3 H257333 8.504 10.379 12.697 -1.2221 1.1626 -0.0091 904TIP3 OH257334 3.934 8.675 9.708 -0.3608 0.4057 0.1848 904TIP3 H157335 3.959 8.764 9.731 -0.0139 0.2015 0.6030 904TIP3 H257336 3.842 8.668 9.735 -0.6278 0.8802 -0.5654 905TIP3 OH257337 10.610 3.395 9.162 -0.6290 -0.1114 -0.0275 905TIP3 H157338 10.565 3.447 9.229 -0.1014 -1.7369 1.6786 905TIP3 H257339 10.540 3.361 9.106 -1.2583 -0.1739 0.7879 906TIP3 OH257340 8.764 1.331 12.246 -0.6593 0.6134 0.0140 906TIP3 H157341 8.751 1.403 12.184 2.2992 2.1472 1.0061 906TIP3 H257342 8.796 1.258 12.193 1.1500 1.6810 -0.4377 907TIP3 OH257343 4.591 9.918 10.689 -0.0820 0.0760 0.0125 907TIP3 H157344 4.530 9.937 10.617 -0.7504 0.1553 0.5843 907TIP3 H257345 4.564 9.831 10.720 0.1164 0.0968 0.2459 908TIP3 OH257346 7.612 11.253 8.549 0.4993 0.0717 0.5886 908TIP3 H157347 7.603 11.239 8.644 0.5610 -1.3285 0.4081 908TIP3 H257348 7.620 11.165 8.513 0.1686 0.5815 -0.7625 909TIP3 OH257349 9.620 2.687 12.216 0.0066 0.1884 -0.2312 909TIP3 H157350 9.699 2.722 12.175 -0.0980 -0.0874 -0.6726 909TIP3 H257351 9.554 2.686 12.147 -0.3199 0.2009 0.0740 910TIP3 OH257352 10.789 4.256 9.756 0.4731 -0.5831 0.5687 910TIP3 H157353 10.726 4.278 9.687 2.9856 1.3246 -1.3338 910TIP3 H257354 10.745 4.191 9.810 -3.2013 0.8928 -0.3973 911TIP3 OH257355 5.140 2.699 9.505 -0.1910 0.3621 0.3465 911TIP3 H157356 5.109 2.765 9.444 -0.1353 1.4631 1.4733 911TIP3 H257357 5.194 2.748 9.568 -0.0301 -0.7751 1.1231 912TIP3 OH257358 1.431 1.921 10.105 -0.3894 -0.0611 0.2985 912TIP3 H157359 1.430 1.968 10.021 1.9638 1.3861 1.0036 912TIP3 H257360 1.417 1.989 10.171 -0.0392 -0.8430 1.1965 913TIP3 OH257361 9.633 5.208 11.698 -0.0799 -0.5573 -0.4621 913TIP3 H157362 9.716 5.201 11.650 -0.2890 0.6812 -1.0329 913TIP3 H257363 9.577 5.143 11.656 -0.0716 0.0976 -1.5324 914TIP3 OH257364 0.416 3.148 12.699 -0.1324 0.2484 0.4847 914TIP3 H157365 0.377 3.109 12.621 1.0969 0.3601 -0.2137 914TIP3 H257366 0.397 3.241 12.691 -0.1042 0.2451 0.3781 915TIP3 OH257367 2.833 9.223 11.118 0.1545 0.7452 -0.0499 915TIP3 H157368 2.806 9.176 11.039 1.1813 -0.2366 0.1600 915TIP3 H257369 2.902 9.282 11.088 1.7510 -0.8412 0.3615 916TIP3 OH257370 11.554 2.120 12.841 0.7404 -0.3625 -0.2467 916TIP3 H157371 11.561 2.135 12.746 -2.3439 1.2249 -0.3896 916TIP3 H257372 11.509 2.199 12.873 1.1605 -1.1397 2.4707 917TIP3 OH257373 8.996 3.571 11.240 0.1787 0.7379 -0.8216 917TIP3 H157374 8.965 3.485 11.212 0.9495 1.0370 -2.7322 917TIP3 H257375 8.978 3.573 11.334 2.0724 -2.3966 -0.2135 918TIP3 OH257376 3.427 6.898 7.985 0.1920 0.1334 -0.0789 918TIP3 H157377 3.498 6.836 7.971 -0.8799 -0.9399 -0.9953 918TIP3 H257378 3.408 6.934 7.898 -0.8655 -0.1591 0.0148 919TIP3 OH257379 6.841 5.060 9.203 0.4123 0.1065 -0.2796 919TIP3 H157380 6.794 5.143 9.197 -1.4403 -0.5455 2.9194 919TIP3 H257381 6.922 5.082 9.249 -0.7205 0.0206 1.8601 920TIP3 OH257382 8.786 2.347 8.472 0.0625 -0.0637 0.2889 920TIP3 H157383 8.738 2.419 8.514 0.8404 1.3260 -1.1144 920TIP3 H257384 8.718 2.282 8.454 -0.9591 0.9690 0.2205 921TIP3 OH257385 10.985 4.773 13.307 0.4113 0.0460 0.5992 921TIP3 H157386 10.909 4.781 13.249 1.0712 0.9892 -0.1570 921TIP3 H257387 11.027 4.691 13.281 -0.1246 -0.2911 0.7722 922TIP3 OH257388 3.760 10.311 9.523 -0.1760 0.1940 0.1452 922TIP3 H157389 3.665 10.307 9.521 -0.3789 2.6372 1.5671 922TIP3 H257390 3.787 10.223 9.550 -2.1467 -0.0431 1.5028 923TIP3 OH257391 2.002 4.516 12.477 -0.0667 0.0010 0.2925 923TIP3 H157392 1.966 4.568 12.548 -1.0262 0.9107 -0.8225 923TIP3 H257393 2.029 4.434 12.518 -0.9037 0.3834 1.6387 924TIP3 OH257394 9.263 5.207 11.317 0.2827 -0.4181 0.3882 924TIP3 H157395 9.278 5.133 11.377 -2.5177 -0.5843 1.0010 924TIP3 H257396 9.189 5.180 11.263 2.0743 0.1370 -2.6053 925TIP3 OH257397 5.415 1.277 13.926 -0.3607 -0.3229 -0.3049 925TIP3 H157398 5.509 1.263 13.927 -0.0409 1.5113 -1.1398 925TIP3 H257399 5.379 1.197 13.887 0.5525 -2.1508 2.2759 926TIP3 OH257400 10.475 11.410 10.688 0.1681 -0.5237 0.6644 926TIP3 H157401 10.406 11.365 10.737 -0.8883 0.2049 -0.1052 926TIP3 H257402 10.546 11.346 10.683 0.6636 -0.3592 3.8121 927TIP3 OH257403 7.003 3.064 9.871 -0.0215 0.0125 -0.2667 927TIP3 H157404 7.073 3.057 9.806 0.3329 0.2517 0.0787 927TIP3 H257405 7.037 3.126 9.936 -0.6717 0.3439 -0.2332 928TIP3 OH257406 4.612 9.557 14.661 0.0747 0.3125 0.0778 928TIP3 H157407 4.571 9.627 14.711 0.5926 0.2817 0.5608 928TIP3 H257408 4.638 9.492 14.726 -0.0398 -0.1504 -0.3245 929TIP3 OH257409 7.858 7.326 12.980 0.3938 0.3196 -0.1565 929TIP3 H157410 7.767 7.308 13.006 0.6370 -1.1354 -0.2348 929TIP3 H257411 7.857 7.318 12.884 0.5710 0.4567 -0.1701 930TIP3 OH257412 10.958 11.424 7.787 -0.2899 -0.2923 -0.2827 930TIP3 H157413 10.873 11.407 7.748 -0.6284 2.5984 -1.0635 930TIP3 H257414 11.019 11.366 7.740 -1.0566 1.3125 -3.5576 931TIP3 OH257415 0.799 8.300 10.484 -0.2362 0.3927 -0.4963 931TIP3 H157416 0.771 8.389 10.507 -1.0913 -0.0792 0.3993 931TIP3 H257417 0.880 8.312 10.435 0.1603 1.6270 0.4102 932TIP3 OH257418 8.983 8.175 12.660 -0.6504 0.4252 0.0579 932TIP3 H157419 9.049 8.227 12.705 0.6006 -2.5029 1.9342 932TIP3 H257420 8.915 8.238 12.635 0.9877 2.9771 1.5868 933TIP3 OH257421 11.130 10.131 8.852 0.0894 -0.4020 0.1929 933TIP3 H157422 11.149 10.066 8.919 -0.6157 0.6651 1.4609 933TIP3 H257423 11.216 10.159 8.820 0.4286 -0.9516 0.6154 934TIP3 OH257424 2.429 5.510 12.766 -0.1528 -0.3779 0.2811 934TIP3 H157425 2.380 5.589 12.745 0.4594 -0.6225 -2.3944 934TIP3 H257426 2.447 5.517 12.860 1.2167 3.3972 -0.1243 935TIP3 OH257427 0.521 3.756 7.464 -0.4474 0.2945 0.0201 935TIP3 H157428 0.576 3.715 7.397 -0.3712 -0.9167 0.7930 935TIP3 H257429 0.479 3.829 7.419 -0.1117 -0.2619 -1.2503 936TIP3 OH257430 2.767 9.160 14.163 0.1513 0.4384 -0.4131 936TIP3 H157431 2.782 9.240 14.213 -0.0398 0.5219 -0.4865 936TIP3 H257432 2.830 9.097 14.199 2.7599 1.5844 -2.6641 937TIP3 OH257433 10.139 5.421 13.087 -0.0961 -0.2197 0.2760 937TIP3 H157434 10.045 5.435 13.092 -0.0311 0.1007 0.6188 937TIP3 H257435 10.159 5.366 13.162 -0.2536 -1.6930 -0.7207 938TIP3 OH257436 7.358 9.307 7.928 -0.6262 -0.0476 -0.0780 938TIP3 H157437 7.275 9.324 7.882 -0.2291 2.6597 0.0703 938TIP3 H257438 7.334 9.246 7.998 -2.3656 0.2055 -0.3940 939TIP3 OH257439 5.945 6.986 13.506 0.2091 -0.0892 -0.2119 939TIP3 H157440 6.002 7.051 13.464 0.1216 1.2935 1.6585 939TIP3 H257441 5.936 6.916 13.441 2.7147 0.3854 -1.1888 940TIP3 OH257442 4.413 8.029 13.262 0.3679 0.2036 -0.0031 940TIP3 H157443 4.429 7.999 13.172 0.1464 -0.7522 0.2668 940TIP3 H257444 4.388 8.121 13.252 2.0604 0.6302 -0.7781 941TIP3 OH257445 2.519 9.166 9.744 -0.2371 -0.3256 -0.4217 941TIP3 H157446 2.488 9.207 9.824 -1.3327 1.3429 -1.6311 941TIP3 H257447 2.614 9.174 9.748 -0.3830 1.9740 -0.3674 942TIP3 OH257448 5.524 3.871 12.080 0.1881 -0.5490 0.2236 942TIP3 H157449 5.605 3.913 12.049 -0.1689 -0.8473 -1.2191 942TIP3 H257450 5.455 3.934 12.058 -0.3930 -1.9057 -2.2690 943TIP3 OH257451 7.681 0.191 9.134 -0.4284 0.1210 -0.3714 943TIP3 H157452 7.689 0.214 9.041 0.4667 -2.4693 -1.0267 943TIP3 H257453 7.749 0.124 9.147 -0.6809 0.2771 2.1183 944TIP3 OH257454 3.331 5.111 13.755 -0.1517 0.2234 -0.7031 944TIP3 H157455 3.345 5.178 13.688 -0.5510 -0.1291 -1.1374 944TIP3 H257456 3.334 5.160 13.838 -0.9415 0.8687 -1.0423 945TIP3 OH257457 2.079 2.760 8.708 0.2548 -0.0518 0.3689 945TIP3 H157458 2.167 2.797 8.712 0.3997 -0.4711 1.1874 945TIP3 H257459 2.068 2.735 8.617 0.7962 0.4488 0.1570 946TIP3 OH257460 11.365 8.986 12.106 0.4233 -0.0619 -0.1532 946TIP3 H157461 11.407 9.040 12.040 -0.4131 0.3025 -0.3944 946TIP3 H257462 11.336 8.908 12.059 -1.4679 0.8343 -0.5576 947TIP3 OH257463 11.391 9.221 9.977 -0.1998 -0.1414 0.0049 947TIP3 H157464 11.467 9.182 9.934 -0.4827 -2.2805 1.3140 947TIP3 H257465 11.379 9.169 10.057 -1.3257 1.9592 1.2840 948TIP3 OH257466 10.824 0.417 11.497 0.4784 0.4032 -0.4782 948TIP3 H157467 10.746 0.472 11.494 -0.1229 -0.4195 -0.3363 948TIP3 H257468 10.858 0.428 11.585 0.3025 0.4553 -0.4173 949TIP3 OH257469 4.018 1.799 14.082 -0.2776 -0.4619 -0.0437 949TIP3 H157470 3.944 1.745 14.111 1.3343 -1.1175 3.3584 949TIP3 H257471 4.048 1.842 14.162 2.3317 0.6539 -1.5272 950TIP3 OH257472 8.050 2.277 12.188 0.2209 -0.3315 -0.4984 950TIP3 H157473 8.002 2.300 12.109 -0.6484 1.3388 0.4477 950TIP3 H257474 7.985 2.236 12.245 -0.1471 1.7272 0.6936 951TIP3 OH257475 10.373 5.321 12.310 0.5492 0.5664 -0.1367 951TIP3 H157476 10.323 5.320 12.229 1.0134 0.1273 -0.4184 951TIP3 H257477 10.465 5.317 12.283 0.6826 -1.5769 0.4325 952TIP3 OH257478 8.512 3.057 9.095 1.0141 0.4967 0.0393 952TIP3 H157479 8.535 3.075 9.004 0.0260 0.4824 -0.2254 952TIP3 H257480 8.552 2.972 9.114 1.5302 0.6661 -0.2589 953TIP3 OH257481 2.604 1.578 8.519 0.1053 -0.0435 0.0413 953TIP3 H157482 2.664 1.611 8.586 0.5665 -2.4157 0.9062 953TIP3 H257483 2.661 1.553 8.447 0.3358 -2.6042 0.9880 954TIP3 OH257484 2.137 5.134 12.267 -0.2495 0.0888 0.2475 954TIP3 H157485 2.110 5.060 12.213 -3.5326 0.6179 0.9662 954TIP3 H257486 2.073 5.202 12.248 0.3337 1.3567 2.5153 955TIP3 OH257487 1.578 9.970 9.645 0.0181 0.1700 0.4290 955TIP3 H157488 1.611 9.884 9.621 -0.2818 0.4726 -1.2675 955TIP3 H257489 1.637 10.032 9.601 -1.9454 0.7267 -1.6777 956TIP3 OH257490 0.492 1.631 8.947 -0.5661 -0.3151 0.0529 956TIP3 H157491 0.485 1.672 8.861 -0.1595 0.9975 0.6198 956TIP3 H257492 0.419 1.667 8.998 0.2470 0.3150 0.7994 957TIP3 OH257493 4.150 3.007 13.168 -0.5740 0.0497 -0.1825 957TIP3 H157494 4.089 3.073 13.198 -0.9390 -0.4382 0.1602 957TIP3 H257495 4.119 2.925 13.207 -0.3305 -0.3826 -0.8674 958TIP3 OH257496 2.547 0.104 14.699 0.2235 0.7996 0.1837 958TIP3 H157497 2.575 0.184 14.655 -2.0981 1.3132 -0.4997 958TIP3 H257498 2.628 0.056 14.715 1.4597 2.1962 -1.5167 959TIP3 OH257499 11.343 1.466 13.014 0.3803 -0.0754 -0.2628 959TIP3 H157500 11.347 1.371 13.021 0.1295 -0.1545 -1.1657 959TIP3 H257501 11.368 1.497 13.102 -1.2277 -0.9927 0.5658 960TIP3 OH257502 2.690 0.514 12.312 -0.5649 -0.0316 -0.3326 960TIP3 H157503 2.641 0.435 12.289 -0.7899 -0.0181 0.0909 960TIP3 H257504 2.625 0.583 12.313 -0.3896 0.1396 -0.5776 961TIP3 OH257505 11.292 9.898 14.963 0.3881 0.1599 -0.0770 961TIP3 H157506 11.339 9.847 14.897 -0.1084 -1.2174 0.5816 961TIP3 H257507 11.235 9.956 14.913 -1.4332 -2.2014 -0.9597 962TIP3 OH257508 10.072 3.843 11.494 0.1729 -0.1603 0.4741 962TIP3 H157509 10.071 3.847 11.398 1.6977 0.9286 0.4708 962TIP3 H257510 10.046 3.931 11.522 2.4457 0.4335 0.9702 963TIP3 OH257511 7.075 5.270 13.616 -0.4231 0.4195 -0.1119 963TIP3 H157512 7.031 5.254 13.532 0.5034 2.1237 -0.9936 963TIP3 H257513 7.169 5.270 13.593 -0.2162 2.8304 0.5012 964TIP3 OH257514 5.615 3.857 10.724 0.0294 0.0893 0.1231 964TIP3 H157515 5.650 3.769 10.739 0.3063 -0.1018 -1.4223 964TIP3 H257516 5.684 3.916 10.754 -0.2342 -0.2056 1.3423 965TIP3 OH257517 9.645 11.457 10.676 -0.2411 0.1967 0.4341 965TIP3 H157518 9.617 11.549 10.678 1.5848 0.7866 1.0689 965TIP3 H257519 9.641 11.429 10.767 -1.9997 -0.7884 0.0927 966TIP3 OH257520 4.393 8.623 7.983 0.3592 -0.1746 -0.0403 966TIP3 H157521 4.335 8.554 8.014 0.1941 0.5497 1.3532 966TIP3 H257522 4.481 8.594 8.006 0.3521 -0.2458 -0.1036 967TIP3 OH257523 0.532 9.559 12.776 -0.0775 -0.1242 0.7437 967TIP3 H157524 0.582 9.519 12.847 -0.4891 -0.1301 1.0363 967TIP3 H257525 0.451 9.508 12.772 -1.3895 1.6907 2.2716 968TIP3 OH257526 0.894 9.749 6.732 -0.2417 0.8550 -0.1293 968TIP3 H157527 0.924 9.668 6.774 0.0426 0.8794 -0.2835 968TIP3 H257528 0.846 9.795 6.800 -0.2971 0.6157 -0.0026 969TIP3 OH257529 6.734 8.289 11.099 -0.1528 -0.6739 0.2454 969TIP3 H157530 6.783 8.248 11.171 1.6027 0.9231 0.0484 969TIP3 H257531 6.802 8.317 11.038 -1.4983 -0.2892 -1.1205 970TIP3 OH257532 7.156 0.514 9.593 0.4272 0.1671 -0.4270 970TIP3 H157533 7.118 0.434 9.557 -0.0273 -0.0342 0.4930 970TIP3 H257534 7.251 0.499 9.588 0.3464 -0.7353 0.3925 971TIP3 OH257535 8.224 8.598 9.198 -0.1918 -0.2925 -0.3003 971TIP3 H157536 8.222 8.528 9.263 -1.1214 1.0139 1.1680 971TIP3 H257537 8.135 8.635 9.199 0.3427 1.0979 -0.7894 972TIP3 OH257538 2.363 5.175 12.456 -0.6652 -0.5099 -0.2723 972TIP3 H157539 2.296 5.167 12.388 -0.2271 -1.1755 -0.6359 972TIP3 H257540 2.421 5.101 12.441 0.5455 0.4359 -0.3710 973TIP3 OH257541 11.331 10.719 10.733 -0.3130 -0.6541 -0.3281 973TIP3 H157542 11.391 10.694 10.663 0.9116 1.2742 -0.0231 973TIP3 H257543 11.324 10.640 10.787 1.1433 -1.2468 -0.9439 974TIP3 OH257544 4.558 0.904 9.098 -0.1427 -0.0557 0.2324 974TIP3 H157545 4.614 0.980 9.088 -0.3301 0.1102 0.4577 974TIP3 H257546 4.487 0.918 9.035 -0.4210 0.1742 0.6004 975TIP3 OH257547 9.740 10.102 9.245 0.0796 0.1862 0.3829 975TIP3 H157548 9.709 10.191 9.226 0.3957 0.7362 2.2535 975TIP3 H257549 9.834 10.111 9.258 0.0976 -0.3984 0.7137 976TIP3 OH257550 9.295 9.172 8.224 0.3590 0.1716 0.2453 976TIP3 H157551 9.215 9.219 8.203 -1.5298 -2.0638 1.9448 976TIP3 H257552 9.332 9.220 8.298 -0.1706 0.4354 0.3445 977TIP3 OH257553 2.790 1.675 10.577 -0.1192 -0.7427 0.4034 977TIP3 H157554 2.714 1.719 10.539 0.7923 -0.5846 -1.3500 977TIP3 H257555 2.830 1.628 10.504 1.1883 -1.2323 1.3868 978TIP3 OH257556 3.880 3.879 10.310 0.1497 -0.0183 -0.1417 978TIP3 H157557 3.900 3.917 10.396 -0.6976 0.5886 -0.2082 978TIP3 H257558 3.958 3.898 10.258 2.0337 -3.0361 1.2806 979TIP3 OH257559 1.855 5.828 13.295 -0.0023 0.8204 -0.2368 979TIP3 H157560 1.938 5.874 13.300 1.3067 -1.1469 -2.2335 979TIP3 H257561 1.790 5.897 13.281 1.3379 2.3321 0.6458 980TIP3 OH257562 7.462 1.417 14.691 -0.3339 0.1235 -0.3473 980TIP3 H157563 7.544 1.450 14.729 0.0142 0.8027 -1.6294 980TIP3 H257564 7.462 1.452 14.601 -1.2940 -1.1232 -0.8547 981TIP3 OH257565 3.196 11.139 9.640 -0.1727 -0.5900 -0.0825 981TIP3 H157566 3.122 11.195 9.619 1.2065 1.6657 0.7009 981TIP3 H257567 3.157 11.061 9.680 -2.0882 1.3453 2.0939 982TIP3 OH257568 1.084 8.873 9.000 0.7912 -0.4205 0.4944 982TIP3 H157569 1.123 8.810 8.939 -0.5248 -0.1782 -0.6450 982TIP3 H257570 1.065 8.821 9.078 0.7431 -1.1979 -0.0171 983TIP3 OH257571 3.601 2.344 11.254 0.2213 -0.1208 -0.2180 983TIP3 H157572 3.550 2.424 11.265 -1.1857 -1.2743 2.3777 983TIP3 H257573 3.582 2.316 11.164 -2.2198 0.5288 0.0323 984TIP3 OH257574 3.384 0.102 10.007 0.3725 0.6892 -0.4184 984TIP3 H157575 3.436 0.024 9.989 -1.2648 -0.4013 -0.5714 984TIP3 H257576 3.304 0.069 10.048 -0.0991 2.3355 0.0457 985TIP3 OH257577 4.567 6.826 9.477 -0.4906 0.9670 0.3704 985TIP3 H157578 4.615 6.772 9.541 -1.0770 -0.0583 -0.0367 985TIP3 H257579 4.476 6.821 9.506 -0.7136 0.7490 -0.3597 986TIP3 OH257580 4.138 7.567 9.542 -0.3479 -0.4389 0.0401 986TIP3 H157581 4.217 7.588 9.492 -0.2064 -2.3127 -0.6125 986TIP3 H257582 4.066 7.576 9.480 -0.7148 1.4860 0.6938 987TIP3 OH257583 7.126 5.791 8.547 -0.4593 0.1421 -1.0649 987TIP3 H157584 7.115 5.874 8.593 1.4473 -1.3618 2.5046 987TIP3 H257585 7.038 5.754 8.543 -0.7033 0.1072 2.1749 988TIP3 OH257586 11.259 0.610 8.200 -0.2711 -0.3827 0.3060 988TIP3 H157587 11.278 0.561 8.120 3.9730 -0.3152 1.0053 988TIP3 H257588 11.219 0.546 8.259 -2.3451 -0.7341 -1.3576 989TIP3 OH257589 2.620 9.452 11.053 -0.2311 -0.7175 -0.0994 989TIP3 H157590 2.554 9.393 11.018 0.1282 0.5163 -3.1306 989TIP3 H257591 2.575 9.535 11.064 0.6804 0.0984 -2.0592 990TIP3 OH257592 8.242 3.417 10.928 0.5023 -0.7364 0.7263 990TIP3 H157593 8.246 3.354 10.856 0.7965 0.6454 -0.5261 990TIP3 H257594 8.151 3.445 10.930 0.4354 -0.9753 1.0848 991TIP3 OH257595 5.374 2.925 9.298 0.6170 -0.3316 0.1860 991TIP3 H157596 5.290 2.896 9.334 0.6545 2.4638 2.8623 991TIP3 H257597 5.350 2.987 9.229 0.5222 -0.9028 -0.3029 992TIP3 OH257598 10.570 4.835 13.373 -0.7124 -0.3326 -0.1109 992TIP3 H157599 10.643 4.842 13.434 -0.4984 -1.8577 -0.1350 992TIP3 H257600 10.553 4.741 13.367 -0.1129 -0.3480 -3.1004 993TIP3 OH257601 3.052 5.696 11.454 -0.7177 -0.2835 -0.1611 993TIP3 H157602 3.022 5.785 11.435 -0.7276 -0.4359 -0.8646 993TIP3 H257603 2.991 5.664 11.521 -0.3837 0.4319 0.5048 994TIP3 OH257604 8.411 9.418 8.085 0.2434 0.0537 0.0592 994TIP3 H157605 8.413 9.509 8.117 -3.5769 -0.2642 1.7543 994TIP3 H257606 8.441 9.424 7.994 0.8160 2.8720 0.3296 995TIP3 OH257607 2.256 9.354 13.443 -0.4853 0.1276 -0.3232 995TIP3 H157608 2.339 9.307 13.448 -1.3554 -1.6775 -1.4644 995TIP3 H257609 2.243 9.370 13.349 -1.3402 0.5150 -0.1498 996TIP3 OH257610 1.437 1.923 8.625 0.6452 -0.0310 0.7230 996TIP3 H157611 1.388 2.005 8.624 -1.0087 -0.9581 -0.9946 996TIP3 H257612 1.388 1.867 8.686 0.9655 -0.1870 0.8385 997TIP3 OH257613 1.464 0.344 9.805 0.0224 0.1327 0.0460 997TIP3 H157614 1.514 0.396 9.742 0.5990 2.7009 2.4231 997TIP3 H257615 1.531 0.304 9.861 -0.4985 -0.4413 0.2630 998TIP3 OH257616 6.715 0.370 12.191 0.1574 -0.0407 0.1618 998TIP3 H157617 6.707 0.292 12.135 0.6996 -0.1252 0.2023 998TIP3 H257618 6.704 0.444 12.131 -0.1785 -0.1421 0.0948 999TIP3 OH257619 3.188 3.019 12.320 0.4493 -0.8487 -0.0257 999TIP3 H157620 3.094 3.024 12.336 0.2971 0.6579 -1.1005 999TIP3 H257621 3.213 2.931 12.346 -0.9581 -0.7569 1.7849 1000TIP3 OH257622 3.405 7.736 8.898 0.5468 -0.4085 0.2799 1000TIP3 H157623 3.410 7.642 8.880 0.0506 -0.1702 -1.2461 1000TIP3 H257624 3.480 7.754 8.955 0.3487 -1.8110 1.0317 1001TIP3 OH257625 9.654 2.176 9.284 0.1869 0.1469 -0.3878 1001TIP3 H157626 9.584 2.111 9.272 0.5862 -0.1376 -1.2247 1001TIP3 H257627 9.623 2.231 9.356 -1.2550 0.4871 -1.2293 1002TIP3 OH257628 3.201 0.846 12.908 -0.2306 -0.1046 -0.2323 1002TIP3 H157629 3.221 0.868 12.999 0.4555 1.2509 -0.6979 1002TIP3 H257630 3.108 0.822 12.910 0.2480 -2.1169 1.1582 1003TIP3 OH257631 0.288 0.242 9.313 -0.2397 -0.3055 -0.0090 1003TIP3 H157632 0.221 0.309 9.297 0.5734 0.7017 0.7001 1003TIP3 H257633 0.248 0.184 9.378 -1.4103 -1.2492 -1.4852 1004TIP3 OH257634 4.620 2.116 10.672 -0.1345 0.4882 -0.4608 1004TIP3 H157635 4.693 2.097 10.730 -1.0119 1.3221 0.9986 1004TIP3 H257636 4.654 2.102 10.584 0.4705 -3.6546 0.2265 1005TIP3 OH257637 3.113 11.181 8.425 0.4846 0.0074 0.7686 1005TIP3 H157638 3.048 11.124 8.384 -0.0146 0.6375 0.6756 1005TIP3 H257639 3.079 11.196 8.513 -1.6458 3.5390 -0.4405 1006TIP3 OH257640 0.109 4.565 8.355 -0.3912 0.3188 0.1263 1006TIP3 H157641 0.155 4.569 8.439 -0.0008 -0.4470 -0.0370 1006TIP3 H257642 0.087 4.656 8.335 2.2534 0.9035 -0.4450 1007TIP3 OH257643 1.998 9.236 8.718 -0.0892 0.0617 -0.4640 1007TIP3 H157644 1.941 9.202 8.649 0.7244 -2.2750 -0.0824 1007TIP3 H257645 2.045 9.159 8.751 0.2789 1.2408 2.0349 1008TIP3 OH257646 0.357 6.327 7.229 -0.3829 0.2343 -0.7468 1008TIP3 H157647 0.354 6.233 7.246 0.1627 0.2208 -0.7005 1008TIP3 H257648 0.438 6.340 7.180 1.5617 1.1584 2.4032 1009TIP3 OH257649 5.015 4.884 12.591 0.9118 0.1757 0.4356 1009TIP3 H157650 5.040 4.959 12.538 -0.1078 1.2343 1.4046 1009TIP3 H257651 4.948 4.839 12.539 -2.1715 2.7750 1.8707 1010TIP3 OH257652 11.265 7.076 12.235 -0.0017 -0.0860 -0.3885 1010TIP3 H157653 11.239 7.129 12.160 -1.3275 -1.0321 -0.6388 1010TIP3 H257654 11.304 7.139 12.296 0.7045 0.7620 -1.6604 1011TIP3 OH257655 4.237 2.618 11.606 0.5463 0.1557 -0.5647 1011TIP3 H157656 4.159 2.563 11.596 -0.7138 1.8029 -0.4188 1011TIP3 H257657 4.308 2.557 11.624 -1.2655 -1.3139 2.4615 1012TIP3 OH257658 2.605 1.929 8.413 0.1868 0.1946 0.2287 1012TIP3 H157659 2.623 1.838 8.391 -1.3176 -0.2770 0.8168 1012TIP3 H257660 2.550 1.960 8.341 1.3393 0.9118 -0.3806 1013TIP3 OH257661 4.986 5.268 12.315 0.2814 -0.1146 0.2588 1013TIP3 H157662 4.918 5.241 12.376 -1.4008 0.0207 -1.4668 1013TIP3 H257663 4.955 5.239 12.229 1.4639 1.6417 -0.8336 1014TIP3 OH257664 10.245 0.897 15.448 0.4445 0.5197 0.2322 1014TIP3 H157665 10.164 0.854 15.421 0.2020 0.4684 1.0082 1014TIP3 H257666 10.313 0.854 15.396 0.1901 -0.7531 0.9035 1015TIP3 OH257667 3.256 1.452 12.104 -0.1323 1.1526 0.0508 1015TIP3 H157668 3.201 1.437 12.027 -0.6349 0.6034 0.5138 1015TIP3 H257669 3.296 1.367 12.122 -0.6979 1.0658 0.9233 1016TIP3 OH257670 1.098 9.753 8.325 0.0108 -0.4376 -1.0550 1016TIP3 H157671 1.165 9.822 8.329 -0.3119 -0.0679 -1.8235 1016TIP3 H257672 1.020 9.797 8.293 -1.1925 -0.4630 1.6552 1017TIP3 OH257673 0.185 2.120 12.060 -0.4513 -0.3139 -0.0868 1017TIP3 H157674 0.184 2.026 12.041 2.6440 -0.2458 -1.0913 1017TIP3 H257675 0.175 2.162 11.975 0.9601 0.1867 -0.0298 1018TIP3 OH257676 0.186 2.788 13.957 -0.2007 0.3032 0.0161 1018TIP3 H157677 0.266 2.830 13.926 -0.1713 0.6878 0.5935 1018TIP3 H257678 0.146 2.752 13.878 -0.1086 1.2216 -0.4615 1019TIP3 OH257679 5.554 1.811 7.615 0.3468 -0.1901 -0.0156 1019TIP3 H157680 5.595 1.871 7.553 -0.8036 1.6260 0.9042 1019TIP3 H257681 5.505 1.750 7.561 -0.0736 0.9369 -0.9440 1020TIP3 OH257682 4.476 0.681 10.332 0.4376 0.3868 -0.2020 1020TIP3 H157683 4.418 0.751 10.301 3.3449 2.1412 -2.0496 1020TIP3 H257684 4.494 0.629 10.254 1.9353 0.3334 0.1657 1021TIP3 OH257685 3.700 8.655 9.449 -0.2557 -0.4317 -0.6047 1021TIP3 H157686 3.765 8.590 9.477 1.2546 0.8112 -1.0778 1021TIP3 H257687 3.749 8.736 9.443 -1.7562 0.4418 -1.5758 1022TIP3 OH257688 11.042 9.721 13.052 0.3423 0.3446 -0.0177 1022TIP3 H157689 11.121 9.686 13.011 -0.3147 0.2509 -1.2615 1022TIP3 H257690 11.030 9.668 13.131 0.9912 -0.2750 -0.3273 1023TIP3 OH257691 2.479 5.309 10.305 0.0199 0.5474 0.1936 1023TIP3 H157692 2.405 5.364 10.331 0.4024 1.2069 -0.0820 1023TIP3 H257693 2.554 5.344 10.353 0.1869 -0.0110 0.3464 1024TIP3 OH257694 0.996 1.837 14.350 0.3084 0.1476 0.1322 1024TIP3 H157695 0.912 1.792 14.360 -1.3626 2.6836 -1.3720 1024TIP3 H257696 0.993 1.909 14.413 0.1643 1.7570 -1.6079 1025TIP3 OH257697 6.571 1.673 9.520 0.4300 -0.0370 -0.6781 1025TIP3 H157698 6.533 1.746 9.568 -0.5987 -0.0914 -1.3786 1025TIP3 H257699 6.658 1.704 9.494 0.8334 0.1431 0.8159 1026TIP3 OH257700 7.073 1.839 10.047 -0.2208 -0.1107 0.4204 1026TIP3 H157701 7.148 1.782 10.064 -0.6422 -1.0907 -0.8069 1026TIP3 H257702 7.049 1.821 9.956 -0.3140 2.1240 -0.0669 1027TIP3 OH257703 9.076 7.745 12.467 0.6307 -0.0955 -0.0605 1027TIP3 H157704 9.092 7.838 12.455 -0.8012 -0.0759 -2.5672 1027TIP3 H257705 9.083 7.708 12.379 1.5720 -2.4552 0.9198 1028TIP3 OH257706 2.830 7.251 14.526 -0.2674 -0.0463 -0.3344 1028TIP3 H157707 2.898 7.284 14.467 -0.5713 -1.4204 -1.4914 1028TIP3 H257708 2.774 7.326 14.542 0.8228 0.7993 -0.3487 1029TIP3 OH257709 0.818 5.049 13.748 -0.1318 -0.0912 0.4895 1029TIP3 H157710 0.793 5.046 13.840 0.0387 -0.3914 0.5268 1029TIP3 H257711 0.741 5.016 13.701 -0.0138 -0.4854 0.5665 1030TIP3 OH257712 5.882 7.256 10.498 0.2063 -0.4345 -0.3527 1030TIP3 H157713 5.853 7.347 10.500 -2.5488 -1.2528 0.3068 1030TIP3 H257714 5.977 7.262 10.486 0.4894 2.5884 2.0302 1031TIP3 OH257715 6.863 0.823 7.633 0.1068 -0.7318 0.1365 1031TIP3 H157716 6.857 0.910 7.592 0.2933 -1.2439 -1.0185 1031TIP3 H257717 6.821 0.834 7.718 0.6706 0.6517 0.2724 1032TIP3 OH257718 10.233 1.944 7.079 0.4343 -0.1679 -0.4452 1032TIP3 H157719 10.207 1.857 7.049 0.9267 -0.5061 0.0760 1032TIP3 H257720 10.151 1.990 7.095 0.1596 -0.1435 -1.7982 1033TIP3 OH257721 10.074 5.887 7.657 0.4315 0.1804 -0.0143 1033TIP3 H157722 10.164 5.863 7.634 0.1491 0.3816 -1.3926 1033TIP3 H257723 10.041 5.812 7.706 1.0899 -0.2369 -0.1980 1034TIP3 OH257724 4.712 11.001 10.050 -0.7386 0.6070 -0.5374 1034TIP3 H157725 4.732 10.998 10.143 -0.6478 -0.9297 -0.5821 1034TIP3 H257726 4.714 11.094 10.027 0.1657 0.9225 0.7816 1035TIP3 OH257727 5.947 5.620 8.639 -0.5748 0.2261 -0.2899 1035TIP3 H157728 5.889 5.544 8.636 -0.4929 0.1578 -0.0962 1035TIP3 H257729 5.926 5.663 8.722 -2.0117 1.4972 -1.2489 1036TIP3 OH257730 1.132 10.497 14.326 0.3028 -1.0489 -0.2534 1036TIP3 H157731 1.141 10.479 14.419 1.1441 -0.1538 -0.1423 1036TIP3 H257732 1.178 10.580 14.313 0.4237 -1.2866 -1.5088 1037TIP3 OH257733 2.197 6.028 12.579 -0.4773 0.2627 0.0316 1037TIP3 H157734 2.231 5.939 12.569 0.9348 0.8639 -0.8694 1037TIP3 H257735 2.215 6.050 12.671 -0.9975 -0.4333 0.3065 1038TIP3 OH257736 0.733 6.031 8.450 0.2355 -0.6228 -0.4995 1038TIP3 H157737 0.795 5.999 8.516 1.0207 0.1246 -0.8375 1038TIP3 H257738 0.679 5.956 8.428 0.0546 -0.9233 0.8882 1039TIP3 OH257739 4.795 2.036 7.701 -0.0068 0.0262 -0.1587 1039TIP3 H157740 4.765 2.095 7.632 -0.2993 1.3239 1.0244 1039TIP3 H257741 4.890 2.036 7.693 -0.0223 0.3984 -0.3840 1040TIP3 OH257742 11.548 0.864 13.045 0.2122 0.4654 0.3762 1040TIP3 H157743 11.560 0.958 13.059 2.1042 0.4234 -0.6725 1040TIP3 H257744 11.619 0.839 12.987 -0.6668 -1.5049 0.0622 1041TIP3 OH257745 4.218 1.656 11.415 0.2777 0.2120 0.5080 1041TIP3 H157746 4.285 1.607 11.366 -0.6821 0.8276 -1.5252 1041TIP3 H257747 4.268 1.710 11.476 1.7135 0.9856 -1.2495 1042TIP3 OH257748 5.477 0.418 7.427 0.0954 0.1763 -0.0507 1042TIP3 H157749 5.525 0.500 7.415 -1.2635 0.8544 -1.2922 1042TIP3 H257750 5.422 0.411 7.349 -1.2180 -0.9519 0.9129 1043TIP3 OH257751 7.938 2.890 12.744 -0.0535 -0.2928 0.3368 1043TIP3 H157752 8.030 2.917 12.743 0.1990 -0.9049 2.3059 1043TIP3 H257753 7.922 2.855 12.657 1.0938 1.3124 -0.5737 1044TIP3 OH257754 9.787 10.319 11.728 -0.0800 0.1648 -0.0107 1044TIP3 H157755 9.698 10.293 11.705 -0.1193 -0.1135 0.4401 1044TIP3 H257756 9.791 10.309 11.823 0.8076 -1.0014 -0.1422 1045TIP3 OH257757 9.513 1.684 10.741 0.1440 0.5219 0.1482 1045TIP3 H157758 9.505 1.588 10.740 1.2764 0.4056 -1.3576 1045TIP3 H257759 9.604 1.700 10.715 -0.2665 2.0261 -0.4331 1046TIP3 OH257760 0.191 5.952 9.580 -0.9935 0.0127 0.2012 1046TIP3 H157761 0.162 5.920 9.665 0.5440 2.1229 1.6310 1046TIP3 H257762 0.283 5.925 9.573 -1.3332 -0.8886 -1.2147 1047TIP3 OH257763 6.213 3.683 9.945 0.3340 -0.0260 0.0590 1047TIP3 H157764 6.291 3.649 9.901 0.5837 0.3350 0.2137 1047TIP3 H257765 6.232 3.674 10.038 -0.9094 -2.4192 0.1545 1048TIP3 OH257766 10.225 10.566 12.483 0.3382 -0.0693 -0.4834 1048TIP3 H157767 10.205 10.656 12.459 1.0809 0.0948 -0.5223 1048TIP3 H257768 10.309 10.572 12.528 -0.7365 -0.4202 1.7045 1049TIP3 OH257769 10.243 5.370 8.950 -0.4854 -0.1353 0.0882 1049TIP3 H157770 10.230 5.333 9.037 0.3284 -0.3441 0.1291 1049TIP3 H257771 10.287 5.454 8.966 -0.4886 -0.0931 -0.1117 1050TIP3 OH257772 8.533 9.075 8.800 -0.3480 0.2059 0.2921 1050TIP3 H157773 8.452 9.076 8.850 -0.6332 -0.9999 -0.1087 1050TIP3 H257774 8.568 8.987 8.814 -0.9744 -0.5625 -2.4464 1051TIP3 OH257775 4.519 6.404 14.010 -0.2980 -0.2706 0.0480 1051TIP3 H157776 4.428 6.411 14.039 -0.3305 -1.1163 0.1635 1051TIP3 H257777 4.562 6.480 14.049 -0.8149 -0.2014 0.5020 1052TIP3 OH257778 2.919 7.465 9.829 0.0780 -0.1353 0.2971 1052TIP3 H157779 2.900 7.423 9.745 1.0968 1.5194 -0.8273 1052TIP3 H257780 2.998 7.422 9.860 0.8369 0.5626 -0.6053 1053TIP3 OH257781 1.366 0.314 7.999 -0.7271 -0.2214 -1.1324 1053TIP3 H157782 1.393 0.371 7.927 -0.0789 -0.2232 -0.8891 1053TIP3 H257783 1.285 0.272 7.967 -0.4197 -0.2603 -1.8749 1054TIP3 OH257784 11.241 5.951 12.313 0.1300 -0.1083 -0.5740 1054TIP3 H157785 11.209 6.038 12.335 1.0611 -0.2520 1.6884 1054TIP3 H257786 11.272 5.958 12.223 -1.0670 1.4981 -0.9057 1055TIP3 OH257787 7.690 10.967 13.423 -0.0564 -0.4908 0.1212 1055TIP3 H157788 7.740 10.886 13.430 0.3743 -0.5130 -2.3650 1055TIP3 H257789 7.645 10.976 13.508 2.5692 -1.4926 1.7170 1056TIP3 OH257790 9.198 3.710 9.233 -0.0649 0.2733 -0.4682 1056TIP3 H157791 9.183 3.661 9.153 -0.7555 0.3382 -0.3792 1056TIP3 H257792 9.181 3.801 9.209 -1.7422 0.1356 0.1132 1057TIP3 OH257793 11.296 9.717 11.937 -0.3726 0.2179 0.1107 1057TIP3 H157794 11.218 9.768 11.960 1.7314 2.0156 4.2759 1057TIP3 H257795 11.280 9.631 11.976 -0.4395 0.4650 0.6368 1058TIP3 OH257796 5.388 7.462 12.035 0.3527 0.7830 -0.2981 1058TIP3 H157797 5.353 7.505 12.112 -0.7523 -2.2772 1.0965 1058TIP3 H257798 5.478 7.440 12.057 0.6439 1.5778 -0.6690 1059TIP3 OH257799 2.356 9.942 9.283 -0.2275 -0.0683 -0.2867 1059TIP3 H157800 2.365 9.865 9.339 -2.0330 -0.2522 -0.1848 1059TIP3 H257801 2.370 9.910 9.194 1.1244 -0.0716 -0.0964 1060TIP3 OH257802 10.352 7.072 10.576 0.9134 -0.1437 -0.0289 1060TIP3 H157803 10.266 7.102 10.546 1.5841 2.3972 0.3454 1060TIP3 H257804 10.332 7.007 10.643 -0.7718 0.8543 0.5122 1061TIP3 OH257805 8.301 6.044 7.905 -0.1670 -0.4362 0.3092 1061TIP3 H157806 8.336 6.073 7.989 -0.3972 1.1340 -0.1002 1061TIP3 H257807 8.229 5.986 7.928 -0.8585 0.7357 1.2437 1062TIP3 OH257808 2.514 11.481 13.347 0.5508 0.3155 -0.1184 1062TIP3 H157809 2.506 11.575 13.360 0.0876 0.2942 -0.2104 1062TIP3 H257810 2.490 11.442 13.431 0.1228 0.2632 -0.2604 1063TIP3 OH257811 7.797 4.650 9.924 0.2512 -0.1690 -0.0986 1063TIP3 H157812 7.833 4.587 9.861 -0.4111 -1.1939 0.5256 1063TIP3 H257813 7.855 4.643 10.000 -0.0169 -0.2773 0.0988 1064TIP3 OH257814 9.816 11.517 11.421 0.0057 0.3648 -0.3491 1064TIP3 H157815 9.774 11.479 11.344 -0.4537 -0.2775 0.2044 1064TIP3 H257816 9.773 11.474 11.495 0.9842 0.4030 0.2512 1065TIP3 OH257817 11.490 9.103 9.209 -1.0189 0.5241 0.1528 1065TIP3 H157818 11.434 9.152 9.269 -0.9586 0.7661 0.0164 1065TIP3 H257819 11.488 9.154 9.128 0.0340 0.9776 0.3911 1066TIP3 OH257820 6.082 10.234 11.917 -0.1915 0.1466 0.1472 1066TIP3 H157821 6.169 10.200 11.937 -0.5331 1.0577 3.8737 1066TIP3 H257822 6.043 10.252 12.002 -2.6366 3.2934 -1.4353 1067TIP3 OH257823 5.239 10.067 10.133 -0.2667 0.2298 0.1104 1067TIP3 H157824 5.328 10.098 10.117 -0.0284 -0.5016 -0.0190 1067TIP3 H257825 5.245 10.020 10.217 -0.3626 -0.4526 -0.2542 1068TIP3 OH257826 0.941 1.769 14.095 -0.0058 -0.2898 -0.0807 1068TIP3 H157827 0.976 1.759 14.184 1.4882 0.3789 -0.5801 1068TIP3 H257828 0.879 1.841 14.102 1.2859 0.8338 0.1130 1069TIP3 OH257829 1.247 4.340 10.944 -0.3270 0.1434 -0.1144 1069TIP3 H157830 1.291 4.385 10.872 -1.3924 1.0846 -0.2151 1069TIP3 H257831 1.257 4.247 10.924 0.6811 0.3614 -0.6814 1070TIP3 OH257832 1.448 11.041 11.646 -0.0126 -0.2611 0.0042 1070TIP3 H157833 1.372 11.003 11.691 1.2539 -0.4995 2.0370 1070TIP3 H257834 1.523 10.992 11.680 1.0079 -0.9545 -2.9351 1071TIP3 OH257835 11.076 11.436 7.379 -0.5167 -0.3894 0.0495 1071TIP3 H157836 11.097 11.344 7.398 0.2926 -0.0084 1.1686 1071TIP3 H257837 11.125 11.456 7.299 1.5347 -0.2267 1.2549 1072TIP3 OH257838 5.541 0.724 9.731 -0.0666 -0.1074 0.0379 1072TIP3 H157839 5.471 0.694 9.788 0.5322 -0.6035 0.5259 1072TIP3 H257840 5.503 0.724 9.643 -0.9185 0.4249 0.3959 1073TIP3 OH257841 3.034 4.704 8.800 -0.2376 0.0852 -0.4017 1073TIP3 H157842 3.129 4.702 8.816 -0.4584 0.9387 1.1826 1073TIP3 H257843 3.021 4.784 8.749 -0.0855 -0.1872 -0.8768 1074TIP3 OH257844 9.729 4.043 11.445 0.7563 0.1694 -0.4821 1074TIP3 H157845 9.752 4.136 11.441 0.0867 0.3699 0.0519 1074TIP3 H257846 9.708 4.020 11.354 1.5824 0.3602 -0.7262 1075TIP3 OH257847 3.872 7.562 10.709 0.2416 -0.5204 0.0839 1075TIP3 H157848 3.922 7.510 10.772 -0.8774 -2.3809 -0.5023 1075TIP3 H257849 3.781 7.545 10.729 -0.1610 0.7380 -0.5522 1076TIP3 OH257850 0.051 5.598 7.987 -0.2447 0.0592 -0.2195 1076TIP3 H157851 -0.042 5.580 8.005 -0.1525 1.0448 1.4850 1076TIP3 H257852 0.051 5.686 7.948 -0.0890 -0.3340 -1.1201 1077TIP3 OH257853 7.262 4.853 9.564 0.1299 0.7447 0.2763 1077TIP3 H157854 7.230 4.804 9.489 1.2218 0.0611 0.2396 1077TIP3 H257855 7.245 4.945 9.543 -1.8626 0.4330 0.3057 1078TIP3 OH257856 3.306 1.837 12.530 -0.6590 -0.1060 0.0997 1078TIP3 H157857 3.358 1.913 12.557 -0.6655 1.2907 -3.3352 1078TIP3 H257858 3.220 1.852 12.570 -0.4889 1.4052 -0.0342 1079TIP3 OH257859 1.001 7.893 11.251 0.2319 0.3655 -0.5501 1079TIP3 H157860 0.930 7.911 11.312 -1.2435 0.6441 -2.2472 1079TIP3 H257861 1.081 7.898 11.304 -1.0476 -1.3715 1.7454 1080TIP3 OH257862 8.241 2.857 10.248 0.0383 -0.3389 -0.2534 1080TIP3 H157863 8.160 2.883 10.204 0.6583 1.8674 -0.2176 1080TIP3 H257864 8.224 2.872 10.341 0.1999 -0.7807 -0.1478 1081TIP3 OH257865 1.132 3.383 10.996 0.0597 -0.2928 0.2247 1081TIP3 H157866 1.215 3.429 10.979 0.2298 -0.3627 0.8514 1081TIP3 H257867 1.138 3.303 10.944 0.6918 -0.6338 0.7971 1082TIP3 OH257868 6.254 10.428 10.749 -0.1580 0.0118 0.1622 1082TIP3 H157869 6.166 10.395 10.732 -0.7997 1.6070 0.2355 1082TIP3 H257870 6.255 10.515 10.711 1.4814 -0.0627 -0.0341 1083TIP3 OH257871 10.542 9.873 7.722 0.0106 -0.3665 -0.0288 1083TIP3 H157872 10.582 9.816 7.656 -0.2026 -0.1984 -0.3056 1083TIP3 H257873 10.450 9.848 7.722 0.3031 -1.6000 1.4670 1084TIP3 OH257874 1.876 11.512 7.743 0.4446 0.3383 -0.3004 1084TIP3 H157875 1.798 11.475 7.703 -0.5643 1.9736 0.0637 1084TIP3 H257876 1.921 11.556 7.671 0.2947 0.5868 -0.2425 1085TIP3 OH257877 4.742 9.346 9.562 0.1125 0.2203 -0.1188 1085TIP3 H157878 4.771 9.382 9.646 1.1822 0.0416 -0.4014 1085TIP3 H257879 4.791 9.395 9.496 -0.9797 0.6016 -0.6760 1086TIP3 OH257880 6.524 3.366 8.935 -1.1181 1.0396 0.1811 1086TIP3 H157881 6.541 3.284 8.983 -0.4091 1.6371 0.9679 1086TIP3 H257882 6.528 3.340 8.843 -1.5910 0.0505 0.4196 1087TIP3 OH257883 9.601 2.716 11.524 -0.2422 0.0934 -0.4465 1087TIP3 H157884 9.651 2.654 11.471 -1.9405 -0.8029 -1.0891 1087TIP3 H257885 9.578 2.786 11.462 2.6820 2.1305 0.5358 1088TIP3 OH257886 5.399 2.201 8.586 -0.2213 -0.2303 -0.1156 1088TIP3 H157887 5.322 2.258 8.589 0.7623 1.1891 -0.9535 1088TIP3 H257888 5.398 2.164 8.498 0.1240 -0.1279 -0.1600 1089TIP3 OH257889 11.179 6.254 9.452 -0.0147 -0.1840 0.0812 1089TIP3 H157890 11.122 6.206 9.391 0.8421 0.2025 -1.0542 1089TIP3 H257891 11.222 6.320 9.398 1.6574 -0.5758 0.8529 1090TIP3 OH257892 2.110 4.424 12.005 0.2569 0.1913 0.3933 1090TIP3 H157893 2.023 4.406 11.969 0.2051 -3.4472 1.9160 1090TIP3 H257894 2.096 4.496 12.066 -1.2440 1.0132 -0.8480 1091TIP3 OH257895 5.218 3.895 8.206 -0.7404 -0.0795 -0.1303 1091TIP3 H157896 5.206 3.912 8.299 1.2816 1.1903 -0.0400 1091TIP3 H257897 5.130 3.879 8.173 -1.3997 -1.8552 2.2071 1092TIP3 OH257898 3.507 0.355 8.858 0.1820 -0.0212 -0.0525 1092TIP3 H157899 3.417 0.325 8.872 0.1935 -0.0667 -0.0744 1092TIP3 H257900 3.517 0.430 8.917 -0.5093 1.2431 -1.4928 1093TIP3 OH257901 10.233 9.813 11.436 0.0021 -0.2314 -0.3972 1093TIP3 H157902 10.246 9.865 11.515 2.1980 -0.5233 -0.5139 1093TIP3 H257903 10.151 9.766 11.451 1.4715 -2.0928 2.7678 1094TIP3 OH257904 9.437 4.121 11.696 -0.5059 -0.1286 -0.5326 1094TIP3 H157905 9.370 4.078 11.749 -1.2366 0.3654 -1.0465 1094TIP3 H257906 9.501 4.051 11.677 -2.2423 -1.3350 -2.3355 1095TIP3 OH257907 4.238 6.399 9.720 0.2715 0.4040 0.0515 1095TIP3 H157908 4.174 6.330 9.736 0.4584 -0.4449 -2.3770 1095TIP3 H257909 4.300 6.391 9.792 0.2125 -1.9149 -0.0678 1096TIP3 OH257910 8.043 9.118 9.951 -0.1091 0.1829 0.5934 1096TIP3 H157911 7.993 9.091 10.028 0.2134 1.5584 1.3195 1096TIP3 H257912 8.134 9.100 9.974 0.0622 1.3467 0.8850 1097TIP3 OH257913 10.190 1.302 14.558 0.0526 -0.1450 0.6251 1097TIP3 H157914 10.272 1.315 14.511 -0.2006 2.4928 0.7627 1097TIP3 H257915 10.214 1.250 14.635 1.7023 0.9297 0.8894 1098TIP3 OH257916 11.101 11.451 8.745 0.3245 -0.0251 0.3144 1098TIP3 H157917 11.067 11.365 8.722 0.2537 -0.0137 0.3775 1098TIP3 H257918 11.030 11.493 8.794 -0.9029 1.2575 -2.3706 1099TIP3 OH257919 10.316 4.220 11.897 0.3973 -0.1582 0.2567 1099TIP3 H157920 10.235 4.270 11.892 0.3985 -0.2601 -0.8839 1099TIP3 H257921 10.349 4.217 11.807 0.6617 -1.7862 0.3715 1100TIP3 OH257922 8.408 3.686 11.366 -0.8550 -0.1522 -0.1834 1100TIP3 H157923 8.376 3.650 11.449 -1.8016 -0.2058 -0.5595 1100TIP3 H257924 8.356 3.641 11.299 -1.4211 1.2320 -0.7150 1101TIP3 OH257925 10.248 1.631 10.480 -0.2527 -0.1093 0.0599 1101TIP3 H157926 10.218 1.547 10.446 -0.6929 -0.0809 0.3630 1101TIP3 H257927 10.235 1.625 10.575 1.3587 -0.3527 0.2956 1102TIP3 OH257928 -0.015 2.504 12.433 -0.1680 0.0353 -0.6150 1102TIP3 H157929 -0.044 2.573 12.493 -3.5721 -2.4265 0.9206 1102TIP3 H257930 0.063 2.467 12.475 -0.4621 0.5907 0.4586 1103TIP3 OH257931 6.690 6.018 14.556 -0.9462 -0.8628 0.2454 1103TIP3 H157932 6.640 5.940 14.582 -1.8715 -0.5980 -0.6855 1103TIP3 H257933 6.719 5.999 14.467 1.9029 -1.6095 1.2181 1104TIP3 OH257934 10.089 1.551 13.950 0.2718 -0.3035 -0.2629 1104TIP3 H157935 10.075 1.462 13.984 1.1152 -1.0979 -1.8604 1104TIP3 H257936 10.090 1.540 13.855 1.8021 1.1946 -0.4678 1105TIP3 OH257937 11.222 2.521 14.316 -0.1298 -0.2342 0.6397 1105TIP3 H157938 11.272 2.523 14.398 0.2253 -1.0766 0.4500 1105TIP3 H257939 11.184 2.608 14.309 2.3332 0.8690 0.1388 1106TIP3 OH257940 0.161 8.840 9.797 -0.6847 0.5109 -0.3351 1106TIP3 H157941 0.198 8.871 9.714 1.6677 -0.6362 0.2181 1106TIP3 H257942 0.155 8.745 9.787 -2.5349 0.5367 0.0414 1107TIP3 OH257943 0.938 9.898 8.171 0.4031 0.3666 0.0323 1107TIP3 H157944 0.952 9.959 8.098 0.7276 0.1513 -0.0826 1107TIP3 H257945 0.843 9.899 8.184 0.5058 2.0010 0.9780 1108TIP3 OH257946 1.523 1.474 15.428 0.0892 1.1160 -0.1774 1108TIP3 H157947 1.584 1.526 15.376 -1.2836 1.2545 -1.7214 1108TIP3 H257948 1.527 1.513 15.515 2.9766 0.4368 0.1113 1109TIP3 OH257949 5.767 0.685 9.115 -0.6462 -0.2464 0.0885 1109TIP3 H157950 5.715 0.759 9.148 -0.6697 0.0760 -0.6675 1109TIP3 H257951 5.703 0.628 9.073 -0.3962 0.1399 -0.8251 1110TIP3 OH257952 8.777 2.734 11.119 0.0897 -0.9978 0.2858 1110TIP3 H157953 8.722 2.796 11.070 2.3179 0.0192 -1.1205 1110TIP3 H257954 8.763 2.650 11.076 -2.2421 -1.3677 1.6048 1111TIP3 OH257955 7.370 10.044 11.306 -0.3074 0.3250 -0.4165 1111TIP3 H157956 7.386 10.118 11.247 -3.7594 0.6216 -1.1864 1111TIP3 H257957 7.282 10.015 11.284 -0.4974 -1.6308 2.4622 1112TIP3 OH257958 4.984 9.654 11.697 -0.2240 -0.1345 0.1307 1112TIP3 H157959 5.028 9.571 11.718 0.9620 0.8169 1.6443 1112TIP3 H257960 4.942 9.638 11.613 0.2798 -2.1557 0.2058 1113TIP3 OH257961 1.010 2.152 10.293 -0.0217 -0.9597 0.3538 1113TIP3 H157962 1.033 2.239 10.261 -0.1935 -1.1362 -0.2584 1113TIP3 H257963 1.061 2.092 10.240 -1.0191 -1.3024 -0.2488 1114TIP3 OH257964 6.576 3.843 13.038 -0.4666 0.0225 -0.7636 1114TIP3 H157965 6.496 3.823 12.989 0.1683 -2.1181 -1.0438 1114TIP3 H257966 6.560 3.807 13.125 0.2997 -0.7496 -0.9291 1115TIP3 OH257967 4.602 9.981 11.194 -0.0490 -0.3039 0.1021 1115TIP3 H157968 4.535 9.981 11.126 -1.6394 1.8103 1.5493 1115TIP3 H257969 4.556 9.953 11.273 1.0638 0.0283 0.8851 1116TIP3 OH257970 2.700 1.277 8.455 -0.6947 0.1338 0.3781 1116TIP3 H157971 2.782 1.229 8.454 -0.7831 -0.2201 2.9140 1116TIP3 H257972 2.632 1.210 8.450 -0.8300 0.2729 0.3059 1117TIP3 OH257973 1.991 5.774 12.686 -0.6662 -0.4005 0.1672 1117TIP3 H157974 1.942 5.818 12.755 -1.8903 0.6488 -1.2908 1117TIP3 H257975 2.004 5.685 12.718 -3.7802 -0.8163 0.5674 1118TIP3 OH257976 3.062 4.864 12.360 -0.2587 0.2639 0.3624 1118TIP3 H157977 3.053 4.800 12.289 -1.6674 2.0991 -1.2199 1118TIP3 H257978 3.147 4.905 12.344 0.6507 -1.1429 1.3835 1119TIP3 OH257979 10.389 5.143 12.856 -0.0144 -0.5255 -0.4023 1119TIP3 H157980 10.366 5.106 12.941 0.2257 0.0733 -0.0642 1119TIP3 H257981 10.379 5.071 12.794 -0.4505 -0.8994 0.0938 1120TIP3 OH257982 8.653 8.680 8.271 -0.1727 0.1744 -0.3138 1120TIP3 H157983 8.614 8.672 8.357 0.6729 1.8601 0.2848 1120TIP3 H257984 8.684 8.771 8.268 2.0142 -0.5505 -1.4327 1121TIP3 OH257985 10.304 7.238 13.786 -0.1792 0.4534 0.0133 1121TIP3 H157986 10.212 7.245 13.814 -0.5617 -0.2782 -1.0025 1121TIP3 H257987 10.326 7.326 13.755 -0.9640 0.3467 -0.9289 1122TIP3 OH257988 1.074 5.762 11.908 -0.4177 0.3226 -0.1517 1122TIP3 H157989 0.985 5.751 11.943 0.0042 -0.6141 0.6761 1122TIP3 H257990 1.094 5.677 11.868 -0.4003 0.9634 -1.5789 1123TIP3 OH257991 3.092 6.331 11.019 -0.1622 0.2384 0.4173 1123TIP3 H157992 3.118 6.309 10.930 0.5144 1.7730 0.2141 1123TIP3 H257993 3.048 6.416 11.012 0.7444 0.8468 1.6513 1124TIP3 OH257994 4.191 6.525 11.763 -0.0305 -0.3355 0.2508 1124TIP3 H157995 4.115 6.471 11.786 0.6775 -1.3171 0.3486 1124TIP3 H257996 4.259 6.499 11.825 0.8569 -0.5773 -0.7950 1125TIP3 OH257997 5.390 3.870 13.691 0.0101 0.1587 0.2715 1125TIP3 H157998 5.440 3.804 13.739 -0.6800 -0.2587 0.4445 1125TIP3 H257999 5.448 3.945 13.684 0.6557 -0.3187 0.4526 1126TIP3 OH258000 3.622 4.253 9.345 0.0614 0.2723 -0.2102 1126TIP3 H158001 3.674 4.300 9.411 -0.0501 2.1481 -1.3675 1126TIP3 H258002 3.553 4.315 9.321 -0.3263 -0.6394 -1.5677 1127TIP3 OH258003 2.983 0.772 9.677 0.2981 0.6737 -0.1401 1127TIP3 H158004 2.989 0.693 9.623 0.8925 0.8509 -0.3392 1127TIP3 H258005 3.053 0.828 9.645 1.6384 0.1967 1.7706 1128TIP3 OH258006 6.163 4.759 9.721 0.1846 0.2259 -0.0150 1128TIP3 H158007 6.093 4.818 9.749 -2.0359 -1.7229 -1.1067 1128TIP3 H258008 6.208 4.807 9.650 -1.0052 0.9462 -0.3138 1129TIP3 OH258009 0.358 10.005 11.767 0.0966 -0.6001 -0.2583 1129TIP3 H158010 0.434 10.024 11.712 -1.2837 3.2418 -1.2169 1129TIP3 H258011 0.385 10.027 11.856 -0.1776 2.4189 -0.8060 1130TIP3 OH258012 4.429 2.258 13.000 -0.2711 -0.0724 -0.2348 1130TIP3 H158013 4.462 2.200 12.932 0.4204 0.5395 -0.4349 1130TIP3 H258014 4.507 2.300 13.036 -0.7989 1.2759 -0.5934 1131TIP3 OH258015 0.635 7.559 8.429 0.5336 -0.3543 0.2725 1131TIP3 H158016 0.671 7.576 8.517 0.6847 -1.2180 0.3806 1131TIP3 H258017 0.708 7.520 8.381 0.2465 -0.5162 -0.0318 1132TIP3 OH258018 8.541 4.383 12.073 -0.6018 -0.0664 -0.0095 1132TIP3 H158019 8.565 4.474 12.054 -1.3979 0.1353 -0.0803 1132TIP3 H258020 8.537 4.378 12.168 0.2900 -0.2607 0.0282 1133TIP3 OH258021 4.907 9.636 7.653 0.2997 -0.5203 0.1828 1133TIP3 H158022 4.875 9.546 7.657 2.6718 -1.3844 1.9980 1133TIP3 H258023 4.862 9.680 7.725 -1.8192 0.1972 -1.4650 1134TIP3 OH258024 4.694 5.961 8.347 0.1433 0.0170 -0.3777 1134TIP3 H158025 4.715 5.943 8.439 -2.0207 -1.4411 -0.0745 1134TIP3 H258026 4.771 6.005 8.313 2.7368 -3.0063 1.0735 1135TIP3 OH258027 3.733 4.362 12.415 0.1091 0.2840 0.0976 1135TIP3 H158028 3.696 4.307 12.347 -0.5518 2.1155 -1.1158 1135TIP3 H258029 3.795 4.306 12.462 0.9527 -0.9154 -2.3044 1136TIP3 OH258030 2.024 4.356 14.265 0.7570 -0.4008 0.3826 1136TIP3 H158031 2.100 4.413 14.272 -0.4812 1.3666 0.1074 1136TIP3 H258032 1.956 4.411 14.226 -0.6115 -1.9765 0.4231 1137TIP3 OH258033 1.948 2.549 10.780 0.0069 -0.1630 -0.6249 1137TIP3 H158034 1.974 2.483 10.845 0.8728 -0.2264 -1.0124 1137TIP3 H258035 1.861 2.577 10.807 0.4731 0.0196 0.7254 1138TIP3 OH258036 0.877 2.286 13.461 -0.0443 -0.0226 0.3945 1138TIP3 H158037 0.946 2.227 13.429 -2.2265 -3.0112 0.7963 1138TIP3 H258038 0.820 2.300 13.385 -0.6044 -0.0425 0.8046 1139TIP3 OH258039 8.201 8.452 10.698 -0.5907 0.5185 0.0169 1139TIP3 H158040 8.292 8.459 10.727 -0.2062 -3.2887 0.2040 1139TIP3 H258041 8.150 8.489 10.770 0.7223 1.9686 0.2651 1140TIP3 OH258042 1.117 2.434 8.745 -0.1771 0.3818 -0.1738 1140TIP3 H158043 1.104 2.477 8.830 0.1580 0.2918 -0.0763 1140TIP3 H258044 1.146 2.346 8.768 -1.5655 -0.1581 -0.3560 1141TIP3 OH258045 9.707 3.128 9.666 0.3078 -0.8445 0.0611 1141TIP3 H158046 9.674 3.216 9.686 -1.9003 -1.8167 1.0306 1141TIP3 H258047 9.797 3.128 9.699 0.1844 0.8727 0.5173 1142TIP3 OH258048 1.042 9.353 14.051 0.0545 0.4518 -0.4599 1142TIP3 H158049 1.113 9.292 14.069 1.6827 2.5060 0.6094 1142TIP3 H258050 1.065 9.394 13.968 -0.2725 0.5837 -0.4875 1143TIP3 OH258051 4.252 1.803 7.164 0.1287 0.1470 -0.0945 1143TIP3 H158052 4.284 1.726 7.117 2.9123 0.6331 0.8072 1143TIP3 H258053 4.226 1.770 7.250 0.8208 0.0903 0.1044 1144TIP3 OH258054 1.615 10.706 8.528 -0.3352 -0.5974 0.1153 1144TIP3 H158055 1.592 10.669 8.613 0.9470 -0.0058 0.7518 1144TIP3 H258056 1.577 10.794 8.528 -0.7322 -0.7627 -0.1324 1145TIP3 OH258057 0.477 3.890 13.435 0.0929 0.2224 -0.0151 1145TIP3 H158058 0.403 3.831 13.445 -0.2311 0.3723 -1.2887 1145TIP3 H258059 0.549 3.835 13.404 -0.2542 0.4738 -1.3612 1146TIP3 OH258060 0.456 1.680 7.575 -0.7055 0.0530 -0.2793 1146TIP3 H158061 0.529 1.704 7.517 -1.0502 0.1822 -0.6691 1146TIP3 H258062 0.378 1.709 7.528 -0.9603 0.7371 0.5302 1147TIP3 OH258063 7.483 8.974 7.497 0.0726 0.0144 -0.4153 1147TIP3 H158064 7.413 9.018 7.449 0.5193 0.9133 -0.2614 1147TIP3 H258065 7.532 8.927 7.429 0.9433 1.6102 -0.9176 1148TIP3 OH258066 3.257 6.754 14.055 -0.2740 -0.5598 0.1222 1148TIP3 H158067 3.250 6.664 14.025 -0.7099 0.0576 -1.7607 1148TIP3 H258068 3.332 6.790 14.009 -0.0954 0.0447 0.8620 1149TIP3 OH258069 3.156 3.981 11.267 0.0169 0.7883 -0.3465 1149TIP3 H158070 3.081 4.030 11.231 -0.1775 1.3233 0.7573 1149TIP3 H258071 3.130 3.890 11.262 -0.0239 0.8380 -1.5066 1150TIP3 OH258072 3.515 11.418 11.878 -0.9491 -0.1178 -0.0413 1150TIP3 H158073 3.601 11.396 11.841 -1.0819 0.2686 -0.5900 1150TIP3 H258074 3.456 11.351 11.842 -1.0757 0.2499 -0.5266 1151TIP3 OH258075 0.079 9.017 14.813 0.4654 0.5333 -0.2770 1151TIP3 H158076 -0.010 9.045 14.834 0.7899 0.1201 1.9707 1151TIP3 H258077 0.119 9.092 14.769 0.0368 2.1189 1.8564 1152TIP3 OH258078 1.341 10.767 7.478 -0.4442 0.3320 0.3732 1152TIP3 H158079 1.267 10.705 7.476 -1.2419 1.1182 2.6429 1152TIP3 H258080 1.304 10.849 7.443 -0.7811 0.8193 1.8199 1153TIP3 OH258081 7.410 5.503 9.746 0.1177 0.1488 0.3580 1153TIP3 H158082 7.388 5.572 9.808 2.8547 1.3246 0.1625 1153TIP3 H258083 7.425 5.549 9.663 0.0724 -0.9206 -0.2568 1154TIP3 OH258084 10.399 2.612 10.194 0.7605 0.1215 0.0199 1154TIP3 H158085 10.321 2.665 10.211 1.4314 1.2213 -0.1898 1154TIP3 H258086 10.445 2.609 10.278 1.8817 1.8663 -0.4812 1155TIP3 OH258087 6.776 7.066 9.913 -0.2494 0.0405 0.4324 1155TIP3 H158088 6.769 6.993 9.851 -1.0437 0.9630 -0.6221 1155TIP3 H258089 6.770 7.026 9.999 0.7121 -1.2711 -0.0920 1156TIP3 OH258090 0.453 5.843 9.630 0.4211 0.1785 -0.8077 1156TIP3 H158091 0.441 5.761 9.677 -1.3739 0.0641 -1.4087 1156TIP3 H258092 0.546 5.865 9.643 0.6179 -1.2636 0.4243 1157TIP3 OH258093 1.521 5.200 8.529 0.2680 0.2187 -0.2305 1157TIP3 H158094 1.575 5.233 8.601 1.4904 0.0600 -1.0318 1157TIP3 H258095 1.462 5.137 8.570 1.1263 -0.0688 0.6041 1158TIP3 OH258096 10.799 3.254 11.507 0.0947 0.3083 0.6810 1158TIP3 H158097 10.722 3.213 11.467 -0.0484 -1.5601 2.6998 1158TIP3 H258098 10.763 3.321 11.565 0.2610 2.2741 -1.3375 1159TIP3 OH258099 10.666 10.128 14.449 -0.3915 0.6224 0.1021 1159TIP3 H158100 10.585 10.085 14.475 -0.0167 0.0990 0.4157 1159TIP3 H258101 10.698 10.171 14.528 -0.0457 0.3106 0.1375 1160TIP3 OH258102 0.877 4.163 10.890 -0.0937 0.1941 0.0117 1160TIP3 H158103 0.932 4.150 10.968 0.3332 0.8781 -0.1648 1160TIP3 H258104 0.823 4.084 10.886 -0.3094 0.2659 1.1506 1161TIP3 OH258105 10.633 2.744 13.918 -0.0136 -0.1917 0.6066 1161TIP3 H158106 10.693 2.723 13.990 1.0224 1.2558 0.2150 1161TIP3 H258107 10.674 2.705 13.841 0.1434 0.3047 0.4338 1162TIP3 OH258108 0.335 9.460 12.171 0.2637 -0.0957 0.4481 1162TIP3 H158109 0.373 9.401 12.236 -0.4679 0.4453 1.4119 1162TIP3 H258110 0.396 9.534 12.167 0.9437 -0.6876 -0.4176 1163TIP3 OH258111 2.164 1.142 8.734 0.1183 0.2060 -0.9501 1163TIP3 H158112 2.231 1.083 8.770 0.3964 -0.0051 -1.7754 1163TIP3 H258113 2.143 1.201 8.806 2.2489 1.2114 -1.0715 1164TIP3 OH258114 1.644 6.579 10.024 0.1847 -0.6332 0.7992 1164TIP3 H158115 1.663 6.526 9.946 0.8994 1.1342 -0.3030 1164TIP3 H258116 1.636 6.516 10.095 0.4651 -2.2375 -0.5375 1165TIP3 OH258117 9.394 9.104 13.791 0.8127 -0.4595 0.1891 1165TIP3 H158118 9.349 9.172 13.742 0.9981 0.3556 1.1212 1165TIP3 H258119 9.450 9.151 13.852 2.5042 -1.4318 -0.5238 1166TIP3 OH258120 6.927 0.540 9.750 -0.2343 0.5074 -0.7241 1166TIP3 H158121 7.015 0.545 9.713 0.1526 0.1883 0.1320 1166TIP3 H258122 6.933 0.588 9.832 -0.3402 -1.1906 0.3050 1167TIP3 OH258123 6.180 5.459 10.854 0.0711 -0.4102 0.6420 1167TIP3 H158124 6.146 5.536 10.809 2.1030 -1.1539 -2.5392 1167TIP3 H258125 6.260 5.489 10.897 -0.0326 -0.4070 0.8336 1168TIP3 OH258126 0.807 2.658 9.231 -0.4174 0.2323 -0.5508 1168TIP3 H158127 0.806 2.738 9.177 -0.0676 0.3534 -0.3798 1168TIP3 H258128 0.884 2.668 9.287 0.4355 -0.8647 -1.4803 1169TIP3 OH258129 0.977 1.135 10.823 -0.1221 -0.0768 -0.3287 1169TIP3 H158130 0.984 1.069 10.755 0.5304 0.2132 -0.5456 1169TIP3 H258131 0.931 1.208 10.781 2.5792 1.1801 -1.3049 1170TIP3 OH258132 6.861 11.388 14.342 -0.2890 -0.3910 -0.5699 1170TIP3 H158133 6.884 11.360 14.430 -0.4463 1.2422 0.0096 1170TIP3 H258134 6.826 11.309 14.301 0.0347 -1.2416 0.7277 1171TIP3 OH258135 6.346 7.868 8.838 -0.2120 0.2757 0.3243 1171TIP3 H158136 6.265 7.909 8.809 -0.4476 0.2929 0.9858 1171TIP3 H258137 6.363 7.799 8.774 0.1466 1.3234 -0.7638 1172TIP3 OH258138 9.060 3.619 14.805 0.4557 0.2830 0.1897 1172TIP3 H158139 9.153 3.601 14.788 0.2022 -1.0818 0.1019 1172TIP3 H258140 9.030 3.542 14.854 -0.1929 1.5658 1.9001 1173TIP3 OH258141 10.407 1.641 11.535 0.6235 0.1019 -0.4653 1173TIP3 H158142 10.351 1.714 11.508 0.9328 0.6228 0.2727 1173TIP3 H258143 10.346 1.571 11.556 0.1980 0.7737 0.6633 1174TIP3 OH258144 10.863 0.688 12.181 0.0566 -0.4359 -0.0485 1174TIP3 H158145 10.918 0.756 12.219 1.5001 -0.5020 -1.8784 1174TIP3 H258146 10.776 0.729 12.174 0.4964 0.6162 0.4407 1175TIP3 OH258147 5.038 4.813 10.634 -0.0330 -0.0538 0.0686 1175TIP3 H158148 5.079 4.835 10.551 1.4202 -0.3094 0.6986 1175TIP3 H258149 4.982 4.737 10.614 -0.0336 0.1643 -0.7570 1176TIP3 OH258150 11.226 2.050 11.470 0.3294 -0.2927 -0.1521 1176TIP3 H158151 11.278 2.030 11.548 0.7393 0.2478 -0.2753 1176TIP3 H258152 11.232 2.145 11.462 -1.2943 -0.1373 0.2443 1177TIP3 OH258153 1.229 11.152 9.134 0.6196 -0.0595 -0.1328 1177TIP3 H158154 1.319 11.170 9.162 0.4515 -0.3727 0.6251 1177TIP3 H258155 1.175 11.198 9.198 0.2160 -1.2824 0.4161 1178TIP3 OH258156 5.276 0.685 9.838 0.0065 0.1511 0.8167 1178TIP3 H158157 5.205 0.685 9.902 0.2639 0.5686 1.1004 1178TIP3 H258158 5.250 0.618 9.774 -0.8086 0.5328 0.7323 1179TIP3 OH258159 5.649 4.109 10.241 -0.4323 -0.6923 0.1098 1179TIP3 H158160 5.614 4.034 10.192 -0.4370 -1.2787 0.9912 1179TIP3 H258161 5.707 4.070 10.306 -0.8824 0.0258 0.9606 1180TIP3 OH258162 7.025 7.738 9.035 -0.0175 -0.2202 0.6256 1180TIP3 H158163 7.029 7.671 8.966 -1.0982 -0.4164 0.7421 1180TIP3 H258164 6.932 7.759 9.042 0.0476 -0.3959 2.2135 1181TIP3 OH258165 3.671 5.645 13.486 0.1076 -0.4254 -0.1358 1181TIP3 H158166 3.719 5.628 13.567 -1.1551 0.9848 0.9593 1181TIP3 H258167 3.684 5.565 13.434 -0.5431 -2.1684 2.1964 1182TIP3 OH258168 2.917 2.156 13.202 -0.1121 -0.1546 -0.0720 1182TIP3 H158169 2.944 2.115 13.284 -1.1883 0.8453 0.8129 1182TIP3 H258170 2.850 2.220 13.228 0.1851 0.8329 -1.6109 1183TIP3 OH258171 9.662 5.130 11.340 0.5001 0.1661 -0.0347 1183TIP3 H158172 9.617 5.158 11.261 1.0206 -0.5289 -0.5908 1183TIP3 H258173 9.645 5.036 11.346 -0.2935 0.3608 1.1836 1184TIP3 OH258174 5.163 2.695 8.964 0.3862 -0.5273 -0.0971 1184TIP3 H158175 5.250 2.692 9.002 0.8300 1.7409 -0.7354 1184TIP3 H258176 5.176 2.737 8.879 -1.3087 -0.2390 -0.2538 1185TIP3 OH258177 0.673 2.841 13.596 -0.2173 -0.0889 0.0408 1185TIP3 H158178 0.720 2.915 13.558 0.5094 -1.2012 -1.3236 1185TIP3 H258179 0.657 2.867 13.687 0.5734 1.4628 -0.2200 1186TIP3 OH258180 0.192 1.007 13.341 -0.4305 -0.1840 -0.4412 1186TIP3 H158181 0.100 0.980 13.339 -0.3526 -0.5062 0.2435 1186TIP3 H258182 0.229 0.961 13.415 0.6326 -1.1396 -1.5270 1187TIP3 OH258183 7.190 1.414 13.253 0.1088 0.1271 -0.3213 1187TIP3 H158184 7.221 1.389 13.166 2.5776 1.9991 -0.0824 1187TIP3 H258185 7.095 1.407 13.248 0.1912 0.2116 -3.1886 1188TIP3 OH258186 3.584 1.175 10.882 -0.2731 -0.5506 -0.4250 1188TIP3 H158187 3.587 1.080 10.899 0.1912 -0.6008 -0.7503 1188TIP3 H258188 3.587 1.215 10.969 -0.8853 -0.8385 -0.2648 1189TIP3 OH258189 4.984 10.863 9.441 0.4989 0.4151 -0.1056 1189TIP3 H158190 5.080 10.859 9.433 0.3388 -0.1362 -2.3617 1189TIP3 H258191 4.952 10.841 9.354 -1.7609 -1.5141 1.1024 1190TIP3 OH258192 1.226 1.052 14.032 0.5970 -0.0245 -0.2377 1190TIP3 H158193 1.254 1.111 13.962 0.5589 -0.1123 -0.3256 1190TIP3 H258194 1.265 0.968 14.011 -0.3952 -0.3612 -0.8022 1191TIP3 OH258195 3.603 4.016 11.246 -0.3746 -0.2459 -0.3550 1191TIP3 H158196 3.695 4.026 11.224 0.0062 0.5055 1.4229 1191TIP3 H258197 3.603 3.959 11.324 -1.5115 -1.3057 -1.0959 1192TIP3 OH258198 2.434 0.121 8.059 0.3214 0.3885 -0.6807 1192TIP3 H158199 2.503 0.137 8.123 -1.1287 1.6889 0.6712 1192TIP3 H258200 2.480 0.104 7.977 2.2667 -1.5673 0.6910 1193TIP3 OH258201 10.860 8.482 8.420 -0.3658 0.5421 0.3192 1193TIP3 H158202 10.785 8.477 8.479 -0.4624 -2.0405 0.1093 1193TIP3 H258203 10.851 8.567 8.377 -1.4877 1.5669 2.4093 1194TIP3 OH258204 4.278 3.266 13.600 0.4996 0.7609 -0.0932 1194TIP3 H158205 4.211 3.198 13.609 0.5273 0.6639 -0.6174 1194TIP3 H258206 4.359 3.218 13.583 0.3933 0.9469 -1.1833 1195TIP3 OH258207 7.053 5.359 11.547 -0.4562 0.4296 -0.7723 1195TIP3 H158208 6.967 5.317 11.550 0.3883 -1.3634 2.1906 1195TIP3 H258209 7.038 5.446 11.584 -0.9916 0.0763 -0.1395 1196TIP3 OH258210 0.132 3.653 7.164 0.5901 0.5395 -0.4144 1196TIP3 H158211 0.151 3.742 7.194 -0.3910 1.1102 -1.4496 1196TIP3 H258212 0.051 3.660 7.115 -0.4689 -1.2423 0.9521 1197TIP3 OH258213 0.086 11.239 14.152 0.4445 0.6031 0.6609 1197TIP3 H158214 0.108 11.305 14.087 0.4897 1.0961 1.1618 1197TIP3 H258215 0.103 11.282 14.236 0.9085 -0.1982 0.9915 1198TIP3 OH258216 7.092 0.920 7.987 0.7376 0.5122 -0.2098 1198TIP3 H158217 7.168 0.862 7.989 1.1324 1.0434 1.6427 1198TIP3 H258218 7.076 0.935 7.893 2.0410 -0.7108 -0.6625 1199TIP3 OH258219 6.330 10.875 9.900 -0.0206 -0.2350 0.5847 1199TIP3 H158220 6.280 10.828 9.833 -0.7482 2.6303 -1.0403 1199TIP3 H258221 6.416 10.833 9.899 0.2410 0.1576 -2.7620 1200TIP3 OH258222 7.629 4.751 13.248 -0.3426 -0.3206 0.8124 1200TIP3 H158223 7.604 4.682 13.186 0.6477 -0.0560 0.0940 1200TIP3 H258224 7.556 4.813 13.245 -1.3764 -1.4533 1.6736 1201TIP3 OH258225 0.414 10.069 13.447 -0.4580 -0.0684 -0.1416 1201TIP3 H158226 0.361 10.146 13.424 0.7922 0.8968 0.0974 1201TIP3 H258227 0.389 10.002 13.383 0.2898 1.3690 -2.0448 1202TIP3 OH258228 2.181 0.382 11.342 0.9335 0.3783 -0.0100 1202TIP3 H158229 2.137 0.456 11.383 -1.0163 -1.3456 1.1726 1202TIP3 H258230 2.232 0.421 11.271 -2.0127 2.5983 -1.0828 1203TIP3 OH258231 10.756 4.315 13.864 -0.1505 -0.5590 -0.2240 1203TIP3 H158232 10.761 4.411 13.866 -0.6943 -0.5401 1.4847 1203TIP3 H258233 10.816 4.290 13.793 0.9159 0.9758 0.0770 1204TIP3 OH258234 6.906 11.175 12.022 -0.1727 0.3676 -0.3993 1204TIP3 H158235 6.993 11.211 12.000 1.2632 -1.9874 0.9842 1204TIP3 H258236 6.849 11.251 12.023 2.3976 2.4762 1.1562 1205TIP3 OH258237 10.461 0.999 12.257 -0.2663 0.0629 -0.7364 1205TIP3 H158238 10.463 0.983 12.162 -0.0146 0.1164 -0.7421 1205TIP3 H258239 10.414 1.082 12.266 -1.2219 -0.4654 -0.7353 1206TIP3 OH258240 3.820 5.406 8.110 -0.1181 -0.0671 -0.0728 1206TIP3 H158241 3.793 5.406 8.202 -0.1957 1.1968 -0.0713 1206TIP3 H258242 3.741 5.382 8.062 -0.8980 2.0778 0.0348 1207TIP3 OH258243 3.533 4.827 8.562 0.2728 0.4654 0.1700 1207TIP3 H158244 3.611 4.882 8.566 0.1441 0.5880 1.3040 1207TIP3 H258245 3.540 4.768 8.637 -1.2729 1.2494 0.9852 1208TIP3 OH258246 9.027 0.039 9.073 -0.1741 -0.4049 0.5278 1208TIP3 H158247 9.047 0.085 9.155 -1.7292 2.6649 -0.6605 1208TIP3 H258248 9.107 0.046 9.022 -0.0390 0.0063 0.7897 1209TIP3 OH258249 10.170 1.462 9.362 0.1062 0.3356 -0.7010 1209TIP3 H158250 10.182 1.556 9.354 0.8836 0.2775 -0.2777 1209TIP3 H258251 10.144 1.433 9.274 -2.7703 1.2984 -0.2730 1210TIP3 OH258252 6.472 6.790 10.160 -0.3628 -0.4048 0.1858 1210TIP3 H158253 6.483 6.731 10.235 -0.4002 -0.0853 0.4468 1210TIP3 H258254 6.550 6.845 10.162 0.1393 -1.0759 -0.6307 1211TIP3 OH258255 8.931 0.689 8.786 -0.1181 -0.2922 0.3828 1211TIP3 H158256 8.882 0.769 8.807 -0.1176 -0.0279 -0.5827 1211TIP3 H258257 9.015 0.720 8.754 0.5193 -0.7388 1.5562 1212TIP3 OH258258 3.384 4.893 12.800 0.2513 0.4031 0.2950 1212TIP3 H158259 3.321 4.858 12.864 1.2840 -0.7669 0.7006 1212TIP3 H258260 3.396 4.823 12.736 -0.5336 1.4500 -1.0548 1213TIP3 OH258261 4.650 8.054 8.909 0.5627 -0.3049 -0.0280 1213TIP3 H158262 4.555 8.055 8.922 0.4602 0.2780 -0.7392 1213TIP3 H258263 4.686 8.034 8.995 -0.1803 0.2129 0.4106 1214TIP3 OH258264 5.403 3.913 8.009 0.5291 0.2778 0.2973 1214TIP3 H158265 5.335 3.913 8.077 -1.7958 -0.6339 -1.8439 1214TIP3 H258266 5.443 4.000 8.015 -0.4636 0.6565 1.9950 1215TIP3 OH258267 1.777 6.999 8.162 -0.4503 0.1378 0.2768 1215TIP3 H158268 1.794 7.028 8.252 0.8590 0.3461 -0.0164 1215TIP3 H258269 1.771 6.904 8.169 0.3045 0.0994 0.4986 1216TIP3 OH258270 1.145 3.115 13.428 0.2111 0.6710 0.3081 1216TIP3 H158271 1.190 3.147 13.349 1.1707 -1.1900 0.0395 1216TIP3 H258272 1.207 3.133 13.499 1.3471 -1.5983 -0.0184 1217TIP3 OH258273 3.318 1.544 7.258 0.3980 0.1336 -0.1573 1217TIP3 H158274 3.302 1.639 7.255 0.2144 0.0845 -1.9534 1217TIP3 H258275 3.396 1.535 7.313 0.0626 1.2701 0.5424 1218TIP3 OH258276 6.952 9.336 11.941 -0.1525 -0.4010 0.4624 1218TIP3 H158277 7.014 9.271 11.974 0.0660 -0.0302 0.7902 1218TIP3 H258278 6.921 9.300 11.858 2.1315 0.4074 -0.8292 1219TIP3 OH258279 4.145 9.898 11.757 0.7211 -0.6230 -0.6313 1219TIP3 H158280 4.136 9.804 11.743 -3.2907 -0.4572 -0.3617 1219TIP3 H258281 4.173 9.906 11.848 -1.4134 -1.6539 0.1902 1220TIP3 OH258282 8.092 3.294 9.478 -0.0143 0.2833 -0.2777 1220TIP3 H158283 8.116 3.341 9.398 3.3177 -0.8131 -0.0668 1220TIP3 H258284 8.061 3.209 9.447 -1.3127 0.7777 -0.4328 1221TIP3 OH258285 7.428 6.264 12.804 -0.3528 0.6319 -0.0423 1221TIP3 H158286 7.406 6.200 12.736 0.3805 -0.6176 0.8484 1221TIP3 H258287 7.364 6.248 12.873 0.4568 0.1196 0.6157 1222TIP3 OH258288 8.192 6.100 8.355 0.0188 0.0725 -0.2844 1222TIP3 H158289 8.190 6.188 8.391 0.6618 0.1523 -0.4340 1222TIP3 H258290 8.251 6.105 8.280 -0.1849 -0.4137 -0.4855 1223TIP3 OH258291 3.308 9.336 11.018 -0.1784 -0.2805 -0.3700 1223TIP3 H158292 3.359 9.414 11.040 0.1822 -0.5851 -0.1135 1223TIP3 H258293 3.365 9.287 10.958 -0.0048 -0.8160 0.2297 1224TIP3 OH258294 0.030 2.276 14.207 -0.0922 0.0084 0.3250 1224TIP3 H158295 -0.057 2.309 14.187 0.1196 -0.6518 -1.8385 1224TIP3 H258296 0.030 2.264 14.302 -2.0815 0.7457 0.4475 1225TIP3 OH258297 0.221 6.059 8.554 -0.6667 0.1158 -0.1608 1225TIP3 H158298 0.160 6.109 8.608 -0.3206 1.0012 -0.5795 1225TIP3 H258299 0.190 5.968 8.562 -2.0614 0.5431 -0.3994 1226TIP3 OH258300 5.762 1.686 13.087 -0.1907 0.1668 0.2448 1226TIP3 H158301 5.845 1.671 13.132 0.2841 -0.1738 -0.7290 1226TIP3 H258302 5.775 1.766 13.037 -0.2242 -0.2299 -0.4109 1227TIP3 OH258303 1.212 7.770 11.539 -0.0202 -0.3161 0.2248 1227TIP3 H158304 1.121 7.778 11.566 0.0090 -2.3873 1.1517 1227TIP3 H258305 1.263 7.792 11.617 0.3407 1.6394 -0.5154 1228TIP3 OH258306 10.583 11.211 13.514 -0.5322 -0.3305 -0.8033 1228TIP3 H158307 10.609 11.134 13.563 1.8352 0.6816 -0.3394 1228TIP3 H258308 10.531 11.263 13.575 -0.8613 -0.8517 -0.6366 1229TIP3 OH258309 5.076 0.987 7.955 -0.2887 0.2119 0.1825 1229TIP3 H158310 5.099 1.042 8.030 -2.3320 0.3382 0.7850 1229TIP3 H258311 5.010 0.926 7.989 0.7229 -1.5818 -0.8674 1230TIP3 OH258312 5.739 1.021 10.022 -0.2547 0.1561 -0.3424 1230TIP3 H158313 5.835 1.020 10.029 -0.2929 1.2632 0.7323 1230TIP3 H258314 5.713 0.935 10.054 0.3206 0.4524 1.0094 1231TIP3 OH258315 8.330 0.224 7.840 0.6379 -0.2611 -0.2340 1231TIP3 H158316 8.313 0.146 7.787 3.4756 -2.3105 1.6000 1231TIP3 H258317 8.393 0.274 7.788 -0.6573 0.5309 -1.0991 1232TIP3 OH258318 7.016 2.642 11.778 0.8287 0.0855 0.3963 1232TIP3 H158319 7.016 2.738 11.778 -0.1157 0.1003 0.6127 1232TIP3 H258320 6.935 2.618 11.732 1.3063 -0.6195 -0.1115 1233TIP3 OH258321 1.006 1.387 8.282 0.7611 0.5582 -0.1363 1233TIP3 H158322 1.019 1.396 8.187 1.6551 0.3459 -0.0373 1233TIP3 H258323 0.918 1.349 8.290 1.2865 -0.9292 -0.9587 1234TIP3 OH258324 8.249 11.002 9.403 0.5621 0.1898 -0.0954 1234TIP3 H158325 8.259 10.907 9.409 0.8212 0.2533 0.5392 1234TIP3 H258326 8.237 11.030 9.494 -0.5885 0.6427 -0.3730 1235TIP3 OH258327 0.907 4.219 8.281 -0.1962 -0.3642 0.4927 1235TIP3 H158328 0.943 4.284 8.221 -2.3118 0.5868 0.1342 1235TIP3 H258329 0.965 4.220 8.357 -1.2670 3.6642 1.5089 1236TIP3 OH258330 10.515 5.359 11.360 0.3966 -0.2923 -0.1350 1236TIP3 H158331 10.559 5.428 11.311 0.4442 -0.2162 0.0124 1236TIP3 H258332 10.422 5.368 11.339 0.3702 -0.0075 0.1008 1237TIP3 OH258333 4.089 9.830 9.597 0.1095 -0.0020 0.1424 1237TIP3 H158334 4.042 9.770 9.538 0.7948 -0.4371 0.0267 1237TIP3 H258335 4.140 9.772 9.654 -0.4050 0.4207 1.0532 1238TIP3 OH258336 6.012 7.102 10.967 0.2570 -0.2553 -0.1708 1238TIP3 H158337 6.089 7.156 10.950 -0.1562 -0.1100 -1.7974 1238TIP3 H258338 5.991 7.064 10.881 -0.6280 -1.4293 0.5400 1239TIP3 OH258339 9.776 11.145 10.408 0.6941 0.2578 -0.4045 1239TIP3 H158340 9.687 11.173 10.429 1.0096 1.7293 -0.8727 1239TIP3 H258341 9.766 11.084 10.335 0.1006 1.0323 -0.9850 1240TIP3 OH258342 1.741 0.756 7.544 -0.4441 -0.1571 -0.1505 1240TIP3 H158343 1.816 0.697 7.543 -0.8989 -0.7321 -0.5272 1240TIP3 H258344 1.680 0.716 7.605 -0.1503 0.7001 0.7452 1241TIP3 OH258345 5.035 5.822 12.464 -0.0364 0.1760 -0.3502 1241TIP3 H158346 4.998 5.907 12.488 -0.1596 -0.0165 0.1550 1241TIP3 H258347 4.980 5.759 12.509 0.9835 -0.1166 0.5231 1242TIP3 OH258348 8.864 7.421 12.448 0.2709 -0.5437 0.2941 1242TIP3 H158349 8.941 7.371 12.423 0.8353 0.1379 0.6476 1242TIP3 H258350 8.808 7.420 12.370 2.1870 1.9346 -1.2589 1243TIP3 OH258351 9.762 1.377 12.253 0.2715 0.3017 0.4990 1243TIP3 H158352 9.716 1.412 12.176 -1.7308 -1.1148 0.9653 1243TIP3 H258353 9.803 1.297 12.221 1.5287 0.9886 0.3529 1244TIP3 OH258354 9.726 6.854 12.784 0.4011 0.5180 0.0901 1244TIP3 H158355 9.675 6.913 12.729 0.7406 0.3250 -0.4445 1244TIP3 H258356 9.759 6.787 12.723 -0.2145 -0.3874 0.7314 1245TIP3 OH258357 5.461 11.048 12.338 -0.1432 1.0168 0.2685 1245TIP3 H158358 5.370 11.072 12.356 0.0024 1.9190 -0.1326 1245TIP3 H258359 5.492 11.116 12.278 0.5668 0.2923 -0.2037 1246TIP3 OH258360 8.005 5.174 10.478 0.0584 0.1773 -0.7405 1246TIP3 H158361 8.021 5.168 10.384 2.7288 0.7431 -0.4071 1246TIP3 H258362 8.048 5.255 10.504 -0.1705 -0.2419 1.0594 1247TIP3 OH258363 10.703 3.336 7.957 -0.3274 -0.3293 0.1566 1247TIP3 H158364 10.765 3.380 8.015 1.2281 1.2088 -2.4637 1247TIP3 H258365 10.750 3.258 7.927 0.2689 0.6466 -1.5553 1248TIP3 OH258366 9.119 4.780 9.055 -0.4348 0.4194 -0.6201 1248TIP3 H158367 9.205 4.740 9.070 -1.2468 -0.6697 1.5892 1248TIP3 H258368 9.139 4.863 9.012 1.6212 -0.3273 -1.2442 1249TIP3 OH258369 1.961 9.211 10.339 0.5212 0.7204 -0.7401 1249TIP3 H158370 2.002 9.293 10.366 1.9798 -0.0807 -0.3781 1249TIP3 H258371 1.996 9.146 10.401 -0.1906 -0.2579 -1.3383 1250TIP3 OH258372 9.328 0.476 8.893 0.2962 -0.4396 0.0963 1250TIP3 H158373 9.354 0.385 8.908 0.7618 -0.3415 -0.0925 1250TIP3 H258374 9.241 0.483 8.931 0.8637 -0.5671 1.4823 1251TIP3 OH258375 10.491 5.179 10.214 -0.1030 0.4809 -0.4241 1251TIP3 H158376 10.514 5.164 10.122 3.7845 -0.6044 0.5127 1251TIP3 H258377 10.452 5.097 10.243 -3.8669 1.6742 -1.5606 1252TIP3 OH258378 4.694 9.358 12.867 0.1438 -0.7154 -0.2773 1252TIP3 H158379 4.763 9.324 12.810 -1.3919 -2.8166 -1.0124 1252TIP3 H258380 4.683 9.291 12.935 0.2940 0.6303 1.1410 1253TIP3 OH258381 4.487 0.960 7.979 0.2741 -0.3378 -0.3668 1253TIP3 H158382 4.425 0.985 8.048 2.2265 0.5038 1.2241 1253TIP3 H258383 4.481 0.864 7.975 0.1612 -0.4181 1.0672 1254TIP3 OH258384 4.922 10.429 8.323 -0.2191 -0.3412 0.0814 1254TIP3 H158385 4.992 10.367 8.343 0.4275 0.2449 -0.2637 1254TIP3 H258386 4.967 10.500 8.276 -0.9294 0.3873 0.4767 1255TIP3 OH258387 2.284 2.267 8.825 -0.4379 -0.0411 -0.1617 1255TIP3 H158388 2.251 2.330 8.761 -0.2087 -0.9113 -1.1573 1255TIP3 H258389 2.346 2.213 8.777 0.8608 0.1919 1.1524 1256TIP3 OH258390 0.791 9.666 11.397 -0.0082 -0.0174 0.5722 1256TIP3 H158391 0.709 9.709 11.375 0.9451 0.7026 -1.9958 1256TIP3 H258392 0.780 9.576 11.367 0.4799 0.3841 -0.9440 1257TIP3 OH258393 4.110 2.124 11.558 0.0513 0.3982 0.0952 1257TIP3 H158394 4.059 2.043 11.561 -0.9843 0.7454 -3.5850 1257TIP3 H258395 4.201 2.095 11.565 -0.3541 -0.9237 0.2120 1258TIP3 OH258396 8.515 6.503 8.558 0.4391 0.6253 0.5342 1258TIP3 H158397 8.503 6.408 8.547 3.5089 0.1646 0.3015 1258TIP3 H258398 8.532 6.535 8.469 1.0956 1.0643 0.8096 1259TIP3 OH258399 3.097 0.437 8.292 -0.8128 -0.5587 -0.2105 1259TIP3 H158400 3.176 0.445 8.346 -1.0778 0.0298 0.1088 1259TIP3 H258401 3.117 0.368 8.230 -0.6155 -1.4925 0.8539 1260TIP3 OH258402 11.270 1.704 12.656 0.3351 -0.4551 0.5028 1260TIP3 H158403 11.204 1.681 12.721 0.3790 2.5372 1.7495 1260TIP3 H258404 11.283 1.798 12.666 2.5039 -0.3705 -1.8807 1261TIP3 OH258405 6.977 3.155 9.357 0.2042 0.1119 0.3690 1261TIP3 H158406 6.992 3.237 9.310 0.9613 0.1492 0.6610 1261TIP3 H258407 7.049 3.098 9.329 0.6045 0.0994 1.3825 1262TIP3 OH258408 5.940 1.278 13.584 -0.4092 -0.5829 -0.4964 1262TIP3 H158409 5.996 1.353 13.604 -1.5813 0.3954 -0.8078 1262TIP3 H258410 5.960 1.257 13.493 0.5037 -1.1813 -0.1731 1263TIP3 OH258411 3.650 5.979 13.354 -0.6869 -0.0227 0.2373 1263TIP3 H158412 3.731 5.995 13.401 0.0104 0.1029 -0.9795 1263TIP3 H258413 3.601 6.061 13.363 0.5920 0.9876 -1.4717 1264TIP3 OH258414 1.513 3.511 7.567 0.3245 0.3067 -0.0785 1264TIP3 H158415 1.461 3.528 7.645 -0.1254 1.5356 -0.6282 1264TIP3 H258416 1.463 3.445 7.518 1.4138 -1.7539 1.4057 1265TIP3 OH258417 6.208 7.956 11.347 -0.2790 0.3481 0.6284 1265TIP3 H158418 6.162 7.970 11.430 -1.4585 -1.5152 0.3639 1265TIP3 H258419 6.276 7.892 11.368 -1.3653 -1.0774 -0.0247 1266TIP3 OH258420 3.914 5.563 11.342 0.2438 0.3913 0.0624 1266TIP3 H158421 3.848 5.495 11.356 0.7833 -0.3002 -0.6436 1266TIP3 H258422 3.939 5.591 11.430 -0.2270 -0.0828 0.3535 1267TIP3 OH258423 4.392 0.853 10.868 -0.0763 -0.5998 0.8876 1267TIP3 H158424 4.387 0.764 10.903 -2.9388 -1.1167 -0.5518 1267TIP3 H258425 4.314 0.896 10.902 -0.3872 0.3741 -0.9587 1268TIP3 OH258426 5.276 0.826 13.529 -0.3675 0.0167 -0.0203 1268TIP3 H158427 5.329 0.814 13.608 0.7852 -1.1741 -0.9435 1268TIP3 H258428 5.205 0.884 13.557 0.0855 -0.2638 1.8517 1269TIP3 OH258429 0.826 8.045 8.680 -0.7317 -0.6334 -0.3476 1269TIP3 H158430 0.776 8.052 8.761 -0.1540 0.6811 -0.0863 1269TIP3 H258431 0.856 7.954 8.678 0.0483 -0.4393 1.4039 1270TIP3 OH258432 0.478 0.979 9.222 0.0585 0.0137 0.2091 1270TIP3 H158433 0.412 1.021 9.168 0.7645 0.7227 -0.1156 1270TIP3 H258434 0.474 1.026 9.306 0.4946 0.4092 0.0163 1271TIP3 OH258435 4.554 1.425 11.591 -0.1579 0.4913 -0.0564 1271TIP3 H158436 4.523 1.392 11.675 -0.6968 -1.8521 -1.0792 1271TIP3 H258437 4.618 1.359 11.562 0.3329 1.4766 -1.2813 1272TIP3 OH258438 3.164 4.875 12.097 -0.3793 0.0439 0.0637 1272TIP3 H158439 3.195 4.962 12.070 -1.5728 0.6507 0.5806 1272TIP3 H258440 3.244 4.827 12.117 0.2789 1.2944 0.5818 1273TIP3 OH258441 5.858 8.455 14.384 -0.1646 -0.0346 0.3110 1273TIP3 H158442 5.795 8.391 14.352 -1.0675 1.2106 -0.5587 1273TIP3 H258443 5.940 8.432 14.341 -0.2387 -1.1223 0.7260 1274TIP3 OH258444 11.028 3.717 10.211 -0.0469 0.1569 -0.0497 1274TIP3 H158445 11.089 3.791 10.198 -0.1956 0.1757 -0.6489 1274TIP3 H258446 11.003 3.691 10.123 0.4354 -0.9796 0.1387 1275TIP3 OH258447 6.707 9.347 12.067 0.2304 -0.4705 -0.0749 1275TIP3 H158448 6.745 9.354 12.154 0.1270 -0.8326 0.0012 1275TIP3 H258449 6.769 9.293 12.018 -0.7485 -2.0825 0.3954 1276TIP3 OH258450 11.306 4.709 7.743 0.3231 0.3629 0.4023 1276TIP3 H158451 11.212 4.709 7.762 -0.2669 0.2033 -2.1583 1276TIP3 H258452 11.327 4.618 7.725 1.0521 0.3605 1.2322 1277TIP3 OH258453 3.915 2.856 11.125 -0.4388 0.7603 0.2067 1277TIP3 H158454 3.943 2.912 11.052 0.2295 -0.7490 -0.7609 1277TIP3 H258455 3.874 2.916 11.187 -1.3979 2.0553 -1.5907 1278TIP3 OH258456 1.199 1.714 13.845 -0.3908 -0.4504 -0.2575 1278TIP3 H158457 1.164 1.753 13.765 0.4937 -0.4624 -0.6644 1278TIP3 H258458 1.232 1.628 13.817 -0.8766 -0.8324 0.3045 1279TIP3 OH258459 3.482 6.780 10.415 0.4886 -0.1470 -0.2540 1279TIP3 H158460 3.459 6.689 10.429 -0.2146 -0.2720 -1.9661 1279TIP3 H258461 3.562 6.793 10.465 0.0907 -1.4376 0.7500 1280TIP3 OH258462 0.091 7.446 8.209 0.7625 -0.1443 -0.5999 1280TIP3 H158463 0.180 7.477 8.226 0.4565 -0.2580 1.5071 1280TIP3 H258464 0.035 7.520 8.231 0.2603 -0.6755 -0.0390 1281TIP3 OH258465 1.365 4.686 12.741 0.4637 0.8785 0.2700 1281TIP3 H158466 1.281 4.725 12.766 0.7024 0.9032 1.0657 1281TIP3 H258467 1.343 4.621 12.675 -0.1295 1.2121 0.1303 1282TIP3 OH258468 4.771 5.315 10.248 -0.7332 0.4053 -0.1006 1282TIP3 H158469 4.772 5.305 10.343 -0.2982 0.2745 -0.1156 1282TIP3 H258470 4.857 5.283 10.220 -0.0408 2.3654 -0.3576 1283TIP3 OH258471 9.851 0.423 13.699 -0.0055 0.3081 -0.1014 1283TIP3 H158472 9.919 0.371 13.657 0.0430 0.4013 -0.1372 1283TIP3 H258473 9.769 0.383 13.670 0.0281 0.3822 -0.2955 1284TIP3 OH258474 4.538 1.152 6.994 0.5358 -0.2469 1.2294 1284TIP3 H158475 4.479 1.220 6.961 0.8609 -1.4979 -2.4199 1284TIP3 H258476 4.480 1.078 7.013 0.6031 -0.5401 0.3592 1285TIP3 OH258477 6.388 8.459 8.438 -0.0196 0.8346 0.3023 1285TIP3 H158478 6.452 8.445 8.508 2.0575 0.2141 -1.6117 1285TIP3 H258479 6.416 8.401 8.367 -2.4066 0.9712 -0.8660 1286TIP3 OH258480 7.436 1.941 13.804 -0.0598 -0.2970 -0.3111 1286TIP3 H158481 7.508 1.955 13.743 -0.2917 -0.3416 -0.5967 1286TIP3 H258482 7.396 2.028 13.814 1.0414 0.0734 1.1278 1287TIP3 OH258483 9.399 9.222 13.302 -0.0102 0.1164 0.6743 1287TIP3 H158484 9.445 9.139 13.298 -0.3078 -0.0115 -0.5080 1287TIP3 H258485 9.306 9.199 13.305 -0.1172 0.4019 -0.2009 1288TIP3 OH258486 10.356 10.215 7.282 0.0144 0.4501 -0.2847 1288TIP3 H158487 10.264 10.192 7.293 -0.0962 1.3619 0.8570 1288TIP3 H258488 10.371 10.286 7.345 1.5347 0.2082 -0.3352 1289TIP3 OH258489 2.022 1.491 10.507 0.1660 -0.2000 0.2941 1289TIP3 H158490 2.044 1.407 10.466 0.2363 -0.4872 0.9203 1289TIP3 H258491 2.034 1.476 10.601 2.2450 1.0892 0.3143 1290TIP3 OH258492 4.896 11.174 14.372 0.0706 0.2507 0.0045 1290TIP3 H158493 4.842 11.231 14.427 -0.6166 1.2204 -1.6056 1290TIP3 H258494 4.926 11.230 14.300 -0.1345 -1.2556 -1.3248 1291TIP3 OH258495 0.753 0.497 9.375 -0.1363 -0.0963 -0.0923 1291TIP3 H158496 0.787 0.586 9.382 0.4461 -0.3061 -0.1905 1291TIP3 H258497 0.689 0.502 9.304 2.1053 -0.3805 -2.2888 1292TIP3 OH258498 7.306 4.350 8.910 -0.5604 0.6253 -0.6349 1292TIP3 H158499 7.297 4.434 8.954 0.3498 -0.4494 1.8304 1292TIP3 H258500 7.393 4.351 8.872 -0.5147 0.7702 -0.5253 1293TIP3 OH258501 8.269 9.168 10.654 0.0920 -0.5976 -0.0125 1293TIP3 H158502 8.247 9.243 10.599 0.6029 -1.1644 -1.0396 1293TIP3 H258503 8.240 9.092 10.603 1.2825 -1.1789 0.1194 1294TIP3 OH258504 5.221 0.121 10.734 -0.3216 -0.1378 -0.7284 1294TIP3 H158505 5.311 0.134 10.706 -0.0065 0.4561 0.5041 1294TIP3 H258506 5.212 0.026 10.745 1.1374 -0.0173 2.1850 1295TIP3 OH258507 6.975 1.699 10.991 -0.0648 0.0651 0.4166 1295TIP3 H158508 7.016 1.655 11.066 -1.9827 -3.5439 -0.4015 1295TIP3 H258509 6.899 1.743 11.028 -0.5954 -1.0891 0.7617 1296TIP3 OH258510 8.528 5.560 14.095 0.0135 -0.0248 0.2476 1296TIP3 H158511 8.562 5.507 14.023 -1.5124 -1.3320 0.4418 1296TIP3 H258512 8.606 5.600 14.134 1.0655 -0.9467 -0.8410 1297TIP3 OH258513 11.452 10.795 8.980 0.0112 -0.5984 -0.4466 1297TIP3 H158514 11.382 10.837 8.930 -0.7703 -0.8623 0.3808 1297TIP3 H258515 11.522 10.861 8.984 -1.3375 0.8623 1.1668 1298TIP3 OH258516 5.914 9.544 11.700 -0.6690 0.4032 0.3556 1298TIP3 H158517 5.821 9.538 11.720 -0.3256 -1.1304 1.7142 1298TIP3 H258518 5.938 9.634 11.722 -2.0546 1.2273 -1.2746 1299TIP3 OH258519 8.914 9.755 10.430 -0.1934 0.2418 0.2393 1299TIP3 H158520 8.958 9.780 10.511 0.6896 -1.5566 0.3710 1299TIP3 H258521 8.869 9.834 10.401 0.4410 1.2355 1.8561 1300TIP3 OH258522 4.989 3.447 9.659 0.4464 0.2482 0.3456 1300TIP3 H158523 4.914 3.500 9.633 1.2625 1.3095 0.0682 1300TIP3 H258524 4.987 3.372 9.599 0.4511 1.0360 -0.6789 1301TIP3 OH258525 8.309 3.060 8.390 0.4596 0.3509 0.6162 1301TIP3 H158526 8.306 3.149 8.355 0.5988 0.2346 0.3117 1301TIP3 H258527 8.261 3.066 8.473 -2.1250 0.0885 -0.7411 1302TIP3 OH258528 0.118 5.033 8.085 -0.3688 -0.0007 -0.2282 1302TIP3 H158529 0.190 5.096 8.079 -0.0605 -0.3078 0.2648 1302TIP3 H258530 0.123 4.998 8.174 -0.0042 -1.3629 -0.7701 1303TIP3 OH258531 8.717 3.721 10.015 -0.0556 -0.3714 -0.4825 1303TIP3 H158532 8.726 3.629 9.992 -0.8490 -1.0963 1.7933 1303TIP3 H258533 8.806 3.753 10.022 0.2173 -0.6392 -2.3632 1304TIP3 OH258534 1.663 1.484 11.702 0.4188 -0.0023 0.2465 1304TIP3 H158535 1.656 1.546 11.630 0.6477 2.8622 2.5277 1304TIP3 H258536 1.753 1.492 11.733 0.1681 -0.7046 1.2155 1305TIP3 OH258537 6.071 4.565 13.828 -0.2258 0.0679 0.0376 1305TIP3 H158538 6.037 4.497 13.885 1.3285 -0.0097 0.9344 1305TIP3 H258539 6.038 4.543 13.741 0.5377 -2.0500 0.2386 1306TIP3 OH258540 1.418 3.013 8.295 0.5749 -0.1012 0.7958 1306TIP3 H158541 1.374 2.938 8.255 -0.9012 0.1260 1.8939 1306TIP3 H258542 1.500 2.979 8.329 0.5099 -0.9234 0.1576 1307TIP3 OH258543 7.513 7.606 14.349 0.3006 0.5647 -0.3319 1307TIP3 H158544 7.420 7.588 14.335 -0.2730 2.6533 0.5412 1307TIP3 H258545 7.547 7.625 14.262 0.2551 -1.4133 -0.8451 1308TIP3 OH258546 7.757 5.350 11.876 -0.0555 0.1243 0.4010 1308TIP3 H158547 7.730 5.399 11.799 0.8674 -0.8135 -0.5685 1308TIP3 H258548 7.676 5.312 11.910 -0.8022 2.3618 1.2605 1309TIP3 OH258549 3.717 2.386 7.932 -0.4924 0.0391 0.1135 1309TIP3 H158550 3.756 2.305 7.963 0.7359 1.2257 1.8661 1309TIP3 H258551 3.728 2.383 7.837 -1.6062 -2.3557 -0.0012 1310TIP3 OH258552 1.975 5.267 10.912 0.0445 -0.2219 0.2786 1310TIP3 H158553 1.981 5.344 10.969 -2.7204 1.7446 -1.8255 1310TIP3 H258554 1.920 5.206 10.961 1.3863 -0.4686 1.5282 1311TIP3 OH258555 2.600 10.760 10.040 -0.9206 -0.1322 0.0523 1311TIP3 H158556 2.507 10.744 10.057 -1.0699 1.1708 0.6317 1311TIP3 H258557 2.644 10.738 10.122 -1.0966 1.9646 0.7603 1312TIP3 OH258558 1.841 4.748 7.809 -0.1729 -0.3173 0.4813 1312TIP3 H158559 1.765 4.805 7.811 0.2797 0.3971 -1.3406 1312TIP3 H258560 1.915 4.807 7.797 0.4896 -1.1509 0.3549 1313TIP3 OH258561 5.991 4.722 9.184 -0.1713 -0.5485 -0.7459 1313TIP3 H158562 5.992 4.767 9.100 -1.6206 -0.0381 -0.5260 1313TIP3 H258563 5.994 4.629 9.163 -0.9477 -0.4307 -1.3795 1314TIP3 OH258564 2.675 10.462 11.284 -0.2789 0.2234 -0.2022 1314TIP3 H158565 2.592 10.426 11.252 -0.8331 1.3087 -0.0475 1314TIP3 H258566 2.652 10.549 11.315 0.7851 0.2375 0.5761 1315TIP3 OH258567 3.147 2.638 8.572 -0.1659 0.7428 0.2632 1315TIP3 H158568 3.198 2.561 8.595 -0.6728 0.0678 -0.7599 1315TIP3 H258569 3.212 2.705 8.550 0.2728 0.2739 0.1222 1316TIP3 OH258570 4.566 10.962 8.155 -0.3355 0.2194 0.0124 1316TIP3 H158571 4.574 10.921 8.241 1.3290 -1.8945 -1.0390 1316TIP3 H258572 4.565 10.888 8.094 2.2064 1.7053 -2.0116 1317TIP3 OH258573 11.174 5.106 14.033 -0.5674 0.5643 -0.3813 1317TIP3 H158574 11.243 5.040 14.037 -0.5045 0.7003 1.9140 1317TIP3 H258575 11.147 5.107 13.941 -1.7644 -3.8531 -0.2829 1318TIP3 OH258576 2.079 1.307 12.915 -0.2641 0.4702 -0.4083 1318TIP3 H158577 2.122 1.274 12.836 0.0458 0.7496 -0.3597 1318TIP3 H258578 2.037 1.230 12.954 -0.3987 0.3281 -0.8337 1319TIP3 OH258579 5.766 5.659 14.128 -0.3411 -0.0190 0.3806 1319TIP3 H158580 5.771 5.685 14.036 -0.9280 0.5087 0.4947 1319TIP3 H258581 5.730 5.571 14.126 0.8739 -0.5349 0.0386 1320TIP3 OH258582 3.656 5.261 8.718 -0.3217 0.0199 -0.3590 1320TIP3 H158583 3.596 5.335 8.705 -0.1959 0.2236 0.2175 1320TIP3 H258584 3.736 5.287 8.674 0.2163 0.8545 1.0469 1321TIP3 OH258585 4.677 10.712 11.228 0.6180 -0.7517 -0.1065 1321TIP3 H158586 4.640 10.695 11.142 -0.5537 0.7347 0.0791 1321TIP3 H258587 4.673 10.807 11.239 1.0697 -0.8728 1.4387 1322TIP3 OH258588 0.795 11.009 10.880 0.3843 0.4830 0.5730 1322TIP3 H158589 0.817 10.938 10.940 -1.2719 -0.8256 -0.2810 1322TIP3 H258590 0.828 10.979 10.795 0.1688 0.9954 0.3039 1323TIP3 OH258591 5.616 8.339 9.022 -0.3226 -0.5559 0.1115 1323TIP3 H158592 5.700 8.318 9.062 0.1064 0.9752 0.0988 1323TIP3 H258593 5.627 8.315 8.930 0.0847 -0.4515 0.1283 1324TIP3 OH258594 6.441 5.250 7.907 -0.6433 0.5956 0.8400 1324TIP3 H158595 6.437 5.170 7.854 1.1219 0.9027 0.1627 1324TIP3 H258596 6.460 5.218 7.996 0.9555 0.2497 0.4152 1325TIP3 OH258597 4.192 8.627 11.489 0.0549 0.3065 -0.3598 1325TIP3 H158598 4.198 8.673 11.406 -0.7110 -1.0839 -1.2324 1325TIP3 H258599 4.122 8.562 11.475 -0.7191 0.6345 1.6592 1326TIP3 OH258600 7.202 7.046 9.686 -0.6006 0.4244 0.1227 1326TIP3 H158601 7.189 6.989 9.610 0.4227 -0.3147 0.4787 1326TIP3 H258602 7.149 7.123 9.667 0.2254 0.6052 -1.7173 1327TIP3 OH258603 7.940 3.666 8.679 -0.2570 -0.2223 0.6331 1327TIP3 H158604 7.990 3.739 8.643 2.0364 -2.6716 -1.5517 1327TIP3 H258605 7.996 3.629 8.747 -1.0097 -0.4474 1.1455 1328TIP3 OH258606 7.143 5.529 14.303 0.0018 0.7014 0.6621 1328TIP3 H158607 7.066 5.519 14.359 -0.4854 0.4098 -0.0424 1328TIP3 H258608 7.198 5.591 14.350 0.3823 -0.7587 2.2754 1329TIP3 OH258609 6.119 5.712 7.432 -0.3932 0.6266 -0.4569 1329TIP3 H158610 6.129 5.662 7.513 1.6199 0.9094 -0.4800 1329TIP3 H258611 6.071 5.791 7.458 0.0951 0.6423 0.4165 1330TIP3 OH258612 11.380 1.638 7.808 -0.6364 0.3402 0.0193 1330TIP3 H158613 11.305 1.684 7.770 -1.0738 -0.1166 0.3250 1330TIP3 H258614 11.446 1.637 7.738 -1.6166 -0.9556 -0.9285 1331TIP3 OH258615 8.473 3.901 11.130 -0.1663 -0.5511 0.5235 1331TIP3 H158616 8.427 3.978 11.097 -0.8295 -0.4210 1.6865 1331TIP3 H258617 8.561 3.908 11.093 -0.6648 -0.0552 -0.6063 1332TIP3 OH258618 6.497 0.500 7.073 0.4611 0.5828 -0.2580 1332TIP3 H158619 6.544 0.485 7.155 -0.8935 -1.3546 0.2315 1332TIP3 H258620 6.414 0.540 7.100 0.5808 1.2125 -0.8181 1333TIP3 OH258621 11.187 7.283 8.797 0.2033 -0.1704 0.1936 1333TIP3 H158622 11.195 7.344 8.724 -1.5965 -2.3328 -1.9561 1333TIP3 H258623 11.254 7.217 8.780 -0.9269 -1.2533 -0.1306 1334TIP3 OH258624 8.216 11.503 8.931 0.1327 -0.5811 -0.2901 1334TIP3 H158625 8.155 11.543 8.869 0.1181 1.6725 1.0810 1334TIP3 H258626 8.175 11.420 8.955 -2.1999 0.6342 0.2147 1335TIP3 OH258627 8.179 2.844 10.939 0.1687 0.6934 0.1299 1335TIP3 H158628 8.204 2.766 10.988 2.7643 0.6448 -1.0995 1335TIP3 H258629 8.129 2.897 11.001 -1.2222 -1.6506 1.1521 1336TIP3 OH258630 1.661 2.437 10.426 -0.5030 0.3334 0.3413 1336TIP3 H158631 1.690 2.366 10.483 -1.6497 1.0035 1.8267 1336TIP3 H258632 1.654 2.396 10.339 -2.0761 -1.6661 1.3197 1337TIP3 OH258633 4.926 7.773 9.498 0.2166 -0.8671 0.1205 1337TIP3 H158634 4.866 7.754 9.570 0.6591 -0.0801 0.7138 1337TIP3 H258635 4.997 7.824 9.539 0.4038 -0.2966 -0.8972 1338TIP3 OH258636 6.794 0.424 10.014 0.1943 0.0476 -0.1928 1338TIP3 H158637 6.762 0.337 9.992 -0.3403 -0.2166 1.4650 1338TIP3 H258638 6.725 0.483 9.985 -0.7775 -0.3381 1.1971 1339TIP3 OH258639 5.108 11.348 12.832 -0.6688 -0.3162 0.5113 1339TIP3 H158640 5.056 11.274 12.802 -1.2344 0.3413 -0.1547 1339TIP3 H258641 5.188 11.308 12.867 -0.6999 -1.2093 -0.3834 1340TIP3 OH258642 10.169 2.953 14.862 -0.2482 0.3624 0.0007 1340TIP3 H158643 10.100 2.976 14.925 0.2013 -0.0921 0.6678 1340TIP3 H258644 10.121 2.930 14.782 -0.8406 0.6439 0.2673 1341TIP3 OH258645 2.152 2.550 7.601 -0.0068 0.3205 0.2261 1341TIP3 H158646 2.110 2.517 7.521 0.9026 0.9794 -0.5531 1341TIP3 H258647 2.230 2.497 7.611 -0.0509 0.3242 0.6153 1342TIP3 OH258648 5.074 7.973 11.341 0.4105 0.0925 0.3266 1342TIP3 H158649 5.053 7.963 11.433 -1.2352 -1.0284 -0.1368 1342TIP3 H258650 5.080 8.068 11.327 -1.5411 0.3637 1.1260 1343TIP3 OH258651 1.364 5.148 14.382 0.7713 0.3624 0.1346 1343TIP3 H158652 1.353 5.198 14.301 0.8515 -2.2507 -1.6179 1343TIP3 H258653 1.432 5.196 14.431 1.4874 1.4642 -1.8200 1344TIP3 OH258654 8.682 11.343 12.048 0.3293 0.0168 -0.0664 1344TIP3 H158655 8.679 11.318 11.955 -0.2580 -0.7971 0.1601 1344TIP3 H258656 8.591 11.365 12.069 0.1822 -1.2391 0.6842 1345TIP3 OH258657 7.698 5.586 10.411 -0.0940 0.2196 0.0575 1345TIP3 H158658 7.678 5.539 10.492 0.1230 0.7026 0.3944 1345TIP3 H258659 7.789 5.564 10.392 -0.4853 -0.8339 -0.7019 1346TIP3 OH258660 0.146 1.049 8.166 -0.3286 -0.7936 0.1921 1346TIP3 H158661 0.163 1.021 8.076 0.6298 1.0578 -0.2427 1346TIP3 H258662 0.120 0.969 8.211 0.6424 -2.0530 -1.3707 1347TIP3 OH258663 3.802 9.365 13.333 -0.0161 -0.3415 -0.3150 1347TIP3 H158664 3.761 9.343 13.417 1.7611 0.4810 0.8547 1347TIP3 H258665 3.867 9.297 13.319 0.6561 0.2745 -0.2823 1348TIP3 OH258666 8.723 3.817 14.091 -0.3166 -0.1512 0.0041 1348TIP3 H158667 8.649 3.803 14.150 0.5425 0.7008 1.3498 1348TIP3 H258668 8.721 3.911 14.072 0.1117 -0.2126 -0.3626 1349TIP3 OH258669 9.198 4.523 11.070 -0.0102 -0.3935 -0.5169 1349TIP3 H158670 9.225 4.433 11.050 -0.5430 -0.5074 -0.7537 1349TIP3 H258671 9.263 4.577 11.025 -0.1745 -0.6601 -1.0945 1350TIP3 OH258672 8.991 10.526 13.040 0.0786 -0.2638 0.5810 1350TIP3 H158673 8.992 10.594 12.973 1.8941 1.8903 2.6091 1350TIP3 H258674 9.055 10.461 13.010 1.5184 1.1076 0.5493 1351TIP3 OH258675 3.958 7.558 8.926 -0.5639 -0.4027 0.4559 1351TIP3 H158676 3.866 7.532 8.917 -0.3190 -0.9396 -0.8047 1351TIP3 H258677 3.961 7.646 8.888 -0.3275 -0.9317 -0.8008 1352TIP3 OH258678 6.610 10.737 14.399 1.2436 0.8432 -0.2356 1352TIP3 H158679 6.566 10.750 14.483 2.3628 0.2608 0.4586 1352TIP3 H258680 6.574 10.806 14.343 -0.9782 0.0586 0.0910 1353TIP3 OH258681 0.086 6.490 8.242 0.7202 0.3711 0.3247 1353TIP3 H158682 0.163 6.543 8.261 0.6049 0.5381 0.3334 1353TIP3 H258683 0.072 6.438 8.321 1.4683 -0.4745 -0.0741 1354TIP3 OH258684 5.188 4.120 13.194 -0.0516 0.0123 0.2729 1354TIP3 H158685 5.211 4.211 13.209 -1.3745 0.5349 -0.6359 1354TIP3 H258686 5.191 4.079 13.280 -2.0521 1.5700 1.1679 1355TIP3 OH258687 2.674 4.279 10.309 -0.0151 -0.3744 -0.3021 1355TIP3 H158688 2.710 4.363 10.278 0.0668 0.1478 1.1041 1355TIP3 H258689 2.744 4.242 10.363 -0.9375 -0.1344 1.1210 1356TIP3 OH258690 8.447 7.743 12.897 0.8463 0.8408 -0.7427 1356TIP3 H158691 8.428 7.738 12.803 2.2796 3.7804 -1.2886 1356TIP3 H258692 8.504 7.668 12.914 1.4750 0.8821 -2.4826 1357TIP3 OH258693 6.420 6.379 11.544 -0.6073 0.1022 -0.4398 1357TIP3 H158694 6.437 6.473 11.547 0.6157 -0.0943 -0.5930 1357TIP3 H258695 6.354 6.364 11.611 0.4053 0.8384 0.7705 1358TIP3 OH258696 11.245 3.425 12.857 0.4890 -0.8949 0.2614 1358TIP3 H158697 11.275 3.484 12.788 -2.0650 -1.7421 -1.7462 1358TIP3 H258698 11.165 3.465 12.890 -1.0005 -2.8620 -0.7668 1359TIP3 OH258699 6.079 11.247 8.446 0.3356 0.5264 0.1222 1359TIP3 H158700 6.160 11.271 8.400 -0.3032 0.7673 -0.9260 1359TIP3 H258701 6.017 11.317 8.424 0.1641 0.9730 1.8840 1360TIP3 OH258702 8.568 4.537 9.030 0.7847 -0.2970 -0.5116 1360TIP3 H158703 8.599 4.569 9.115 0.7247 -0.4301 -0.4390 1360TIP3 H258704 8.521 4.611 8.992 1.6267 0.0753 -0.8462 1361TIP3 OH258705 3.584 10.963 11.731 -0.4967 -0.0332 1.1988 1361TIP3 H158706 3.493 10.958 11.702 0.3415 -2.0981 -1.4453 1361TIP3 H258707 3.601 11.057 11.741 -1.9890 0.6325 -1.5481 1362TIP3 OH258708 9.207 5.528 9.842 0.3907 0.0295 -0.0176 1362TIP3 H158709 9.158 5.446 9.841 -1.6986 1.1681 1.5158 1362TIP3 H258710 9.260 5.525 9.921 -0.4751 0.5297 0.6072 1363TIP3 OH258711 7.894 3.524 13.427 0.0237 -0.0062 0.2832 1363TIP3 H158712 7.948 3.538 13.349 -0.7303 1.0745 -0.0830 1363TIP3 H258713 7.906 3.432 13.449 0.8176 -0.1501 -0.6839 1364TIP3 OH258714 8.402 1.295 14.870 0.4387 -0.5005 -0.0316 1364TIP3 H158715 8.336 1.241 14.914 -0.1631 -1.2135 -1.7545 1364TIP3 H258716 8.379 1.385 14.896 -0.3359 -0.8436 0.5178 1365TIP3 OH258717 9.623 7.629 11.393 -0.3345 -0.5829 -0.1926 1365TIP3 H158718 9.527 7.630 11.400 -0.2392 0.2618 1.5983 1365TIP3 H258719 9.641 7.569 11.321 -2.2355 -0.2471 -1.0192 1366TIP3 OH258720 7.338 5.845 10.417 -0.6097 0.0695 0.1371 1366TIP3 H158721 7.342 5.789 10.494 -1.1319 -0.2139 -0.0403 1366TIP3 H258722 7.428 5.845 10.382 0.4453 2.6372 2.4490 1367TIP3 OH258723 5.425 11.352 10.817 -0.4159 -0.1005 0.1254 1367TIP3 H158724 5.473 11.417 10.868 -0.2761 1.4048 -1.8048 1367TIP3 H258725 5.341 11.344 10.861 0.2957 -0.1245 1.5283 1368TIP3 OH258726 3.788 6.720 13.593 0.4466 -0.2708 -0.1207 1368TIP3 H158727 3.836 6.752 13.516 0.5910 -0.3584 -0.0676 1368TIP3 H258728 3.756 6.799 13.636 -1.1849 -0.2561 -1.2591 1369TIP3 OH258729 3.640 2.939 13.550 -0.4260 -0.4205 0.0774 1369TIP3 H158730 3.574 2.872 13.564 -3.4472 1.9076 -1.5553 1369TIP3 H258731 3.657 2.936 13.455 -0.6219 1.0436 -0.0287 1370TIP3 OH258732 0.270 2.599 12.286 -0.3046 -0.4265 -0.4089 1370TIP3 H158733 0.300 2.655 12.215 1.3989 -1.1016 -0.2822 1370TIP3 H258734 0.185 2.566 12.257 -1.0190 1.6232 -0.7895 1371TIP3 OH258735 6.480 5.241 13.694 -0.2315 0.2778 0.2431 1371TIP3 H158736 6.415 5.187 13.738 0.1525 -1.3759 -1.1480 1371TIP3 H258737 6.496 5.313 13.756 -2.2074 -0.0978 1.2799 1372TIP3 OH258738 5.547 2.633 8.186 -0.5804 -0.0471 -0.0520 1372TIP3 H158739 5.526 2.623 8.093 1.1627 -0.0074 -0.4919 1372TIP3 H258740 5.640 2.656 8.187 -0.5045 -0.2944 1.7248 1373TIP3 OH258741 2.317 0.132 11.446 0.2602 -0.0339 -0.0349 1373TIP3 H158742 2.262 0.191 11.395 0.9211 0.8764 0.2695 1373TIP3 H258743 2.399 0.127 11.397 1.1246 1.3201 1.1614 1374TIP3 OH258744 2.516 2.480 9.923 0.0985 0.1093 0.1131 1374TIP3 H158745 2.507 2.526 9.839 -0.3718 1.3211 0.8016 1374TIP3 H258746 2.427 2.478 9.958 0.3647 -0.0084 0.7856 1375TIP3 OH258747 10.577 9.465 9.069 -0.4461 0.4433 0.3283 1375TIP3 H158748 10.637 9.453 9.143 -0.4586 -1.5241 0.0639 1375TIP3 H258749 10.576 9.381 9.025 -1.2172 1.2914 -1.3577 1376TIP3 OH258750 9.370 7.960 9.853 0.4319 0.3768 -0.0637 1376TIP3 H158751 9.339 8.017 9.783 -1.2335 -0.7752 -0.3334 1376TIP3 H258752 9.307 7.972 9.924 0.1859 -0.8712 -0.0325 1377TIP3 OH258753 8.321 8.685 9.574 -0.4073 -0.3688 -0.3937 1377TIP3 H158754 8.401 8.665 9.525 -1.3829 -4.5881 -0.6595 1377TIP3 H258755 8.351 8.695 9.664 0.5154 -2.2342 -0.4186 1378TIP3 OH258756 2.433 8.146 14.349 -0.2045 0.3678 -0.2212 1378TIP3 H158757 2.423 8.062 14.304 -0.3088 -0.2282 0.9021 1378TIP3 H258758 2.355 8.154 14.404 -0.0260 1.0401 -0.0507 1379TIP3 OH258759 1.079 10.798 11.877 0.0425 0.5365 -0.5197 1379TIP3 H158760 1.172 10.818 11.866 0.8767 -1.6891 1.4969 1379TIP3 H258761 1.077 10.729 11.944 -2.9490 -0.6652 -1.6448 1380TIP3 OH258762 6.525 4.911 8.861 -0.1571 0.2676 1.0169 1380TIP3 H158763 6.469 4.911 8.783 1.1713 -0.2410 0.0223 1380TIP3 H258764 6.594 4.975 8.840 0.4766 -0.2194 1.5837 1381TIP3 OH258765 2.062 0.794 8.205 -0.2107 -0.2761 0.4378 1381TIP3 H158766 2.156 0.809 8.215 -0.1227 -2.1672 5.4070 1381TIP3 H258767 2.055 0.722 8.142 1.7484 -0.7444 0.7073 1382TIP3 OH258768 11.368 9.537 10.058 0.2357 0.0595 -0.5711 1382TIP3 H158769 11.361 9.444 10.037 0.0469 0.1470 -0.9155 1382TIP3 H258770 11.317 9.581 9.989 -0.2576 0.3748 -0.0170 1383TIP3 OH258771 7.861 10.697 8.029 -0.1428 -0.4118 0.0596 1383TIP3 H158772 7.951 10.729 8.028 -0.5179 0.6837 -0.1191 1383TIP3 H258773 7.834 10.707 8.120 -0.1867 -0.4436 0.0492 1384TIP3 OH258774 0.508 5.383 13.348 0.1186 0.7232 -0.9800 1384TIP3 H158775 0.572 5.412 13.413 0.0707 -0.0395 -0.5766 1384TIP3 H258776 0.441 5.451 13.348 0.0433 0.6625 -0.1201 1385TIP3 OH258777 0.709 5.531 11.311 -0.6088 0.0339 0.1321 1385TIP3 H158778 0.797 5.504 11.338 -1.1074 -0.4803 1.2815 1385TIP3 H258779 0.650 5.483 11.369 -1.6706 0.1168 -0.8467 1386TIP3 OH258780 3.612 5.975 11.165 -0.0175 -0.1690 -0.0717 1386TIP3 H158781 3.685 5.914 11.177 -0.7560 -0.9187 0.7539 1386TIP3 H258782 3.576 5.953 11.079 -0.7787 -1.4894 0.5498 1387TIP3 OH258783 3.986 6.019 7.503 0.3659 -0.0912 -0.3275 1387TIP3 H158784 3.987 6.099 7.555 -0.9542 0.1518 -0.6536 1387TIP3 H258785 3.931 5.958 7.553 -0.4971 -0.0219 -1.1654 1388TIP3 OH258786 5.962 1.773 12.763 -0.2432 -0.1333 0.5726 1388TIP3 H158787 6.036 1.763 12.823 1.5326 0.0781 -1.4584 1388TIP3 H258788 5.903 1.833 12.809 1.8931 1.5046 1.3874 1389TIP3 OH258789 6.258 6.440 10.891 0.7747 0.1442 0.1322 1389TIP3 H158790 6.254 6.463 10.984 1.1250 0.4254 0.0812 1389TIP3 H258791 6.173 6.467 10.856 1.4232 2.0529 -0.0753 1390TIP3 OH258792 6.996 8.301 12.748 -0.1974 0.5504 0.4693 1390TIP3 H158793 6.967 8.220 12.707 -1.1133 1.0351 0.1387 1390TIP3 H258794 7.001 8.364 12.676 0.1983 0.8801 0.7776 1391TIP3 OH258795 7.639 3.765 10.243 0.6077 0.0475 -0.2847 1391TIP3 H158796 7.552 3.732 10.222 1.2491 -1.7945 -0.2909 1391TIP3 H258797 7.696 3.722 10.179 1.6901 0.0441 0.6524 1392TIP3 OH258798 9.110 8.639 11.308 0.0201 0.4753 -0.5447 1392TIP3 H158799 9.191 8.663 11.263 -1.1789 2.4186 -1.8797 1392TIP3 H258800 9.043 8.640 11.239 -1.4271 0.6639 0.7875 1393TIP3 OH258801 2.942 0.564 13.428 -0.5143 0.0828 -0.1420 1393TIP3 H158802 2.950 0.659 13.421 -2.3212 0.1942 -1.3135 1393TIP3 H258803 2.985 0.531 13.349 0.0116 -0.0779 0.2063 1394TIP3 OH258804 7.689 11.165 7.118 0.4304 -0.1732 0.1058 1394TIP3 H158805 7.738 11.085 7.095 -1.8166 -1.9676 1.1264 1394TIP3 H258806 7.701 11.173 7.212 -0.2370 0.0817 0.1685 1395TIP3 OH258807 7.685 0.474 8.282 -0.5174 0.0081 0.8323 1395TIP3 H158808 7.645 0.544 8.333 -1.2270 0.7985 -0.7363 1395TIP3 H258809 7.629 0.465 8.205 -0.1233 -1.9122 0.7094 1396TIP3 OH258810 9.692 1.789 8.418 -0.0881 -0.0501 0.3489 1396TIP3 H158811 9.726 1.870 8.381 1.2165 -0.1978 1.1564 1396TIP3 H258812 9.738 1.719 8.371 -0.8688 -0.3244 -0.0300 1397TIP3 OH258813 1.070 8.410 9.561 -0.1813 -0.0217 -0.1003 1397TIP3 H158814 1.164 8.426 9.575 0.2407 -0.3715 -2.2297 1397TIP3 H258815 1.060 8.316 9.574 -0.3022 0.0547 0.3806 1398TIP3 OH258816 1.478 5.025 10.055 0.2420 -0.5061 -0.1303 1398TIP3 H158817 1.545 5.079 10.097 0.2521 -1.0715 0.5940 1398TIP3 H258818 1.430 5.086 9.999 -1.7474 1.0156 2.9528 1399TIP3 OH258819 9.100 4.799 12.672 -0.7891 0.2654 -0.3925 1399TIP3 H158820 9.007 4.784 12.656 -0.8587 2.4558 -2.6753 1399TIP3 H258821 9.125 4.865 12.607 2.3610 -0.2000 0.2005 1400TIP3 OH258822 9.976 0.206 10.708 0.1385 -0.5764 -0.1889 1400TIP3 H158823 9.928 0.192 10.626 1.2192 0.8328 -1.0938 1400TIP3 H258824 9.911 0.244 10.767 -0.1063 0.5447 -1.1355 1401TIP3 OH258825 3.815 11.565 14.860 0.3600 0.1805 -0.0918 1401TIP3 H158826 3.792 11.511 14.936 0.0788 2.7732 1.8059 1401TIP3 H258827 3.909 11.578 14.868 0.4221 0.0176 -0.5265 1402TIP3 OH258828 6.461 9.118 8.543 0.4468 -0.1927 0.4885 1402TIP3 H158829 6.437 9.025 8.546 3.1314 -0.9748 0.3610 1402TIP3 H258830 6.485 9.134 8.451 -3.1965 1.6469 -0.3362 1403TIP3 OH258831 2.496 5.609 9.415 0.5776 -0.1364 -0.1324 1403TIP3 H158832 2.423 5.615 9.476 0.0462 1.5815 -0.8608 1403TIP3 H258833 2.574 5.616 9.469 0.2697 -2.4471 0.7100 1404TIP3 OH258834 1.594 1.319 12.379 -0.5598 -0.2803 -0.2076 1404TIP3 H158835 1.578 1.227 12.357 0.3776 -0.9775 1.7637 1404TIP3 H258836 1.565 1.327 12.470 -0.5025 1.3533 -0.3062 1405TIP3 OH258837 1.085 2.561 8.274 0.2709 -0.0465 -0.3198 1405TIP3 H158838 1.082 2.549 8.369 0.0468 -0.8753 -0.4227 1405TIP3 H258839 1.048 2.480 8.239 -0.8434 0.7676 -1.0939 1406TIP3 OH258840 6.982 5.767 7.779 -0.0661 -0.4195 0.4606 1406TIP3 H158841 6.945 5.804 7.859 0.5298 -2.8786 1.9874 1406TIP3 H258842 6.917 5.702 7.750 0.0593 -0.0768 -0.6636 1407TIP3 OH258843 3.520 7.474 12.752 0.5494 0.1322 -0.4733 1407TIP3 H158844 3.429 7.490 12.778 -0.0499 -0.6278 -1.9706 1407TIP3 H258845 3.529 7.521 12.669 1.6562 0.5246 -0.1423 1408TIP3 OH258846 5.075 11.379 11.949 -0.6628 -0.2551 0.4108 1408TIP3 H158847 5.074 11.286 11.971 2.1819 -0.6547 -0.7651 1408TIP3 H258848 5.106 11.422 12.029 3.0269 -0.9814 -0.4422 1409TIP3 OH258849 10.374 11.342 10.308 -0.2284 -0.4132 0.5208 1409TIP3 H158850 10.284 11.333 10.341 -0.5017 0.6683 0.0938 1409TIP3 H258851 10.384 11.435 10.292 -0.4800 -0.9043 -3.4270 1410TIP3 OH258852 10.520 10.502 13.553 0.1802 0.0268 -0.2155 1410TIP3 H158853 10.527 10.594 13.528 -0.4285 0.0906 -0.1796 1410TIP3 H258854 10.592 10.459 13.507 -0.5555 0.2421 -1.6498 1411TIP3 OH258855 4.552 10.997 9.559 -0.3695 -0.0899 0.3101 1411TIP3 H158856 4.623 10.963 9.614 0.1708 0.1009 -0.2708 1411TIP3 H258857 4.489 11.032 9.622 0.5074 0.6532 0.7971 1412TIP3 OH258858 8.772 5.686 8.908 0.1427 -0.1706 0.2868 1412TIP3 H158859 8.796 5.707 8.817 0.7218 -1.9353 0.0007 1412TIP3 H258860 8.679 5.666 8.904 0.2597 -0.6659 -0.0043 1413TIP3 OH258861 5.948 10.968 8.965 0.4804 0.1704 0.2237 1413TIP3 H158862 5.938 11.061 8.945 -1.0154 -0.3791 -2.0362 1413TIP3 H258863 5.900 10.956 9.047 0.8096 1.3961 0.6214 1414TIP3 OH258864 8.433 11.097 11.887 0.6329 -0.0047 0.6993 1414TIP3 H158865 8.427 11.166 11.953 0.3122 -0.1190 0.7931 1414TIP3 H258866 8.509 11.121 11.834 -1.0624 1.9993 -1.0454 1415TIP3 OH258867 0.254 7.639 9.615 -0.1872 0.0571 -0.6870 1415TIP3 H158868 0.305 7.564 9.649 1.0763 1.5680 0.9535 1415TIP3 H258869 0.171 7.600 9.588 0.9322 -2.1631 -1.2279 1416TIP3 OH258870 9.407 2.070 9.224 -0.4491 0.1771 0.3285 1416TIP3 H158871 9.366 2.013 9.290 -0.2095 -0.0358 0.2980 1416TIP3 H258872 9.353 2.149 9.223 -0.8928 -0.1231 0.2411 1417TIP3 OH258873 10.193 10.190 10.318 0.2349 -0.5922 0.0662 1417TIP3 H158874 10.161 10.275 10.349 0.6847 -0.1089 -0.7555 1417TIP3 H258875 10.278 10.179 10.361 0.5777 -0.2061 -0.4914 1418TIP3 OH258876 9.074 11.107 8.563 0.1072 0.1087 -0.7778 1418TIP3 H158877 8.989 11.092 8.522 -0.3327 1.3269 -0.3818 1418TIP3 H258878 9.078 11.044 8.635 -1.6249 1.6736 0.8127 1419TIP3 OH258879 7.713 9.266 8.249 -0.4391 0.0782 0.0313 1419TIP3 H158880 7.761 9.348 8.258 -1.6550 0.6283 2.3265 1419TIP3 H258881 7.745 9.228 8.168 0.7044 2.4583 -0.7208 1420TIP3 OH258882 7.703 4.836 14.746 0.0260 -0.1557 -0.0030 1420TIP3 H158883 7.691 4.925 14.714 -2.8768 0.2983 1.9634 1420TIP3 H258884 7.734 4.847 14.836 0.8113 -1.1758 -0.1304 1421TIP3 OH258885 1.525 9.484 9.094 -0.3007 -0.6251 -0.2318 1421TIP3 H158886 1.613 9.515 9.115 -0.7898 1.1727 -0.5932 1421TIP3 H258887 1.538 9.411 9.033 0.9418 -0.3156 -0.3562 1422TIP3 OH258888 6.590 7.537 8.523 -0.1255 -0.0918 -1.0215 1422TIP3 H158889 6.639 7.512 8.601 1.4956 1.6358 -1.4003 1422TIP3 H258890 6.520 7.593 8.556 1.4351 1.8694 -0.8229 1423TIP3 OH258891 8.145 8.780 13.780 -0.2433 0.1627 0.6363 1423TIP3 H158892 8.213 8.736 13.729 1.5101 1.7732 1.4346 1423TIP3 H258893 8.089 8.710 13.811 -0.2634 -1.0355 -1.8612 1424TIP3 OH258894 9.873 6.403 8.527 -0.6068 -0.1761 -0.0566 1424TIP3 H158895 9.883 6.477 8.467 -0.6257 1.3404 1.7212 1424TIP3 H258896 9.960 6.393 8.567 -0.9296 -0.2406 0.6475 1425TIP3 OH258897 6.223 6.484 13.387 0.2687 -0.0145 0.2583 1425TIP3 H158898 6.196 6.483 13.479 -0.8412 0.6925 -0.0468 1425TIP3 H258899 6.152 6.438 13.341 1.1321 -0.9486 -0.1715 1426TIP3 OH258900 8.121 2.391 10.502 0.5154 -0.3635 -0.3948 1426TIP3 H158901 8.179 2.416 10.574 2.1120 -1.5228 -1.2267 1426TIP3 H258902 8.083 2.308 10.529 1.2059 -0.8592 -0.9012 1427TIP3 OH258903 7.602 2.791 12.967 -0.3334 -0.4063 -0.1957 1427TIP3 H158904 7.688 2.754 12.947 -0.7913 -0.5583 -2.1152 1427TIP3 H258905 7.591 2.777 13.061 1.3706 -1.1381 -0.0641 1428TIP3 OH258906 8.328 9.831 9.394 0.3052 0.7970 0.4510 1428TIP3 H158907 8.324 9.914 9.441 0.3000 0.6552 0.7031 1428TIP3 H258908 8.254 9.780 9.428 -0.0795 0.9325 -0.1690 1429TIP3 OH258909 7.145 3.325 12.372 -0.5570 -0.0167 -0.3193 1429TIP3 H158910 7.209 3.335 12.442 -1.1125 -2.7448 0.6651 1429TIP3 H258911 7.076 3.388 12.394 1.0458 2.0000 -0.6697 1430TIP3 OH258912 0.479 0.977 11.062 -0.1819 -0.2212 0.0319 1430TIP3 H158913 0.472 1.062 11.105 -0.1447 -0.9232 1.4609 1430TIP3 H258914 0.400 0.970 11.008 -1.2250 -0.1663 1.5226 1431TIP3 OH258915 4.393 1.469 9.901 0.0622 0.1258 0.8333 1431TIP3 H158916 4.486 1.472 9.875 0.1868 -1.2491 1.0615 1431TIP3 H258917 4.379 1.379 9.930 -1.6526 -0.0114 -0.3041 1432TIP3 OH258918 2.084 8.122 8.696 0.6977 0.4967 0.6727 1432TIP3 H158919 2.076 8.106 8.602 -0.3543 0.0107 0.8282 1432TIP3 H258920 2.088 8.035 8.735 -1.6035 0.5776 1.2615 1433TIP3 OH258921 9.093 8.411 9.053 -0.0404 -0.0369 0.4368 1433TIP3 H158922 9.047 8.433 9.134 -0.3666 1.2483 -0.0717 1433TIP3 H258923 9.150 8.485 9.036 2.7069 -1.7952 1.3140 1434TIP3 OH258924 3.618 0.745 14.742 0.5865 0.5258 -0.2436 1434TIP3 H158925 3.713 0.755 14.749 0.6796 -0.7889 0.7158 1434TIP3 H258926 3.584 0.834 14.755 1.7453 1.4851 -3.0971 1435TIP3 OH258927 4.007 10.819 10.173 -0.4722 0.1501 0.4572 1435TIP3 H158928 4.017 10.733 10.133 0.2023 1.0046 -1.3291 1435TIP3 H258929 4.095 10.858 10.170 -1.1556 1.7082 -0.7773 1436TIP3 OH258930 11.545 1.653 9.873 -0.4069 0.4096 -0.2954 1436TIP3 H158931 11.471 1.638 9.814 -0.3199 0.6311 -0.4590 1436TIP3 H258932 11.553 1.570 9.921 -0.7439 0.3724 -0.2938 1437TIP3 OH258933 4.102 8.077 9.053 -0.2885 0.5136 0.3609 1437TIP3 H158934 4.150 8.130 8.990 1.4330 -0.4302 0.7992 1437TIP3 H258935 4.163 8.065 9.126 -0.7122 -1.7323 0.4259 1438TIP3 OH258936 0.971 5.345 13.258 0.1022 -0.0413 -0.0037 1438TIP3 H158937 1.021 5.421 13.227 -0.1230 0.1883 0.1895 1438TIP3 H258938 0.914 5.381 13.326 -0.6368 -0.2223 -0.5309 1439TIP3 OH258939 4.201 4.648 10.530 -0.2228 -0.3722 0.1825 1439TIP3 H158940 4.165 4.603 10.454 -1.6155 -0.6771 0.9811 1439TIP3 H258941 4.141 4.627 10.601 0.5903 0.5658 1.1947 1440TIP3 OH258942 3.719 3.210 14.816 0.4578 -0.0417 0.5832 1440TIP3 H158943 3.692 3.257 14.896 0.3272 -0.5390 0.8341 1440TIP3 H258944 3.724 3.119 14.843 0.0617 -0.2614 -0.0719 1441TIP3 OH258945 5.923 0.171 9.254 -0.5069 -0.2177 0.2630 1441TIP3 H158946 5.862 0.118 9.203 -1.4652 -0.3717 1.5368 1441TIP3 H258947 5.895 0.261 9.239 0.7210 -0.0524 -1.3785 1442TIP3 OH258948 7.953 5.579 13.720 0.2207 -0.5505 -0.5056 1442TIP3 H158949 7.929 5.600 13.630 -1.7910 0.7011 0.2562 1442TIP3 H258950 7.878 5.529 13.754 0.4076 0.0279 0.8192 1443TIP3 OH258951 0.532 8.776 12.389 -0.7805 -0.2658 -0.1949 1443TIP3 H158952 0.577 8.691 12.390 1.0909 0.6182 2.4172 1443TIP3 H258953 0.581 8.828 12.325 0.1112 -0.2294 0.4871 1444TIP3 OH258954 9.461 2.940 7.747 -0.1145 -0.4891 0.5272 1444TIP3 H158955 9.438 2.926 7.655 0.0427 0.1697 0.3786 1444TIP3 H258956 9.382 2.975 7.787 0.4214 1.3000 0.1300 1445TIP3 OH258957 7.195 3.145 13.642 -0.7377 0.1499 0.0213 1445TIP3 H158958 7.184 3.240 13.630 0.8910 0.7334 2.3625 1445TIP3 H258959 7.278 3.125 13.599 -2.2511 -0.8301 -2.7067 1446TIP3 OH258960 10.547 0.906 9.172 0.6806 -0.5236 -0.2687 1446TIP3 H158961 10.634 0.865 9.166 0.5213 -1.1228 1.2382 1446TIP3 H258962 10.495 0.846 9.225 -0.2962 0.4609 -0.0731 1447TIP3 OH258963 7.838 1.827 7.479 -0.1038 -0.3327 -0.0443 1447TIP3 H158964 7.860 1.885 7.552 -0.0642 -3.3972 2.6473 1447TIP3 H258965 7.922 1.790 7.452 -0.2654 -0.1684 -0.7915 1448TIP3 OH258966 5.791 0.808 7.779 -0.0492 -0.3374 0.2848 1448TIP3 H158967 5.763 0.754 7.705 -0.1505 1.6384 -1.2067 1448TIP3 H258968 5.709 0.841 7.816 0.0604 0.5971 -0.2699 1449TIP3 OH258969 7.562 8.083 14.707 -0.0983 0.2313 0.4902 1449TIP3 H158970 7.607 8.047 14.784 0.8349 0.0840 -0.1001 1449TIP3 H258971 7.518 8.008 14.668 1.8056 -0.3365 -0.7113 1450TIP3 OH258972 3.084 5.840 10.294 -0.1196 0.6296 0.4303 1450TIP3 H158973 3.174 5.808 10.290 0.4916 1.6524 3.5075 1450TIP3 H258974 3.036 5.771 10.340 -0.0615 1.5569 1.9544 1451TIP3 OH258975 4.754 1.914 8.567 0.1480 0.0505 -0.7914 1451TIP3 H158976 4.748 2.006 8.593 -0.0895 0.0160 -0.7298 1451TIP3 H258977 4.848 1.896 8.567 0.2707 0.5924 -1.8384 1452TIP3 OH258978 5.669 2.894 15.316 0.4256 -0.6097 -0.0731 1452TIP3 H158979 5.725 2.909 15.240 -0.2924 -1.4542 -0.7918 1452TIP3 H258980 5.704 2.953 15.384 2.4855 -1.4683 -0.3192 1453TIP3 OH258981 1.468 9.556 8.200 0.2143 0.3790 0.6041 1453TIP3 H158982 1.421 9.591 8.125 1.5481 -0.7145 -0.7895 1453TIP3 H258983 1.497 9.633 8.249 -1.8952 1.0880 0.8460 1454TIP3 OH258984 0.435 5.995 11.930 0.1841 0.3431 0.0413 1454TIP3 H158985 0.441 5.942 12.010 0.8045 -0.6750 -0.6562 1454TIP3 H258986 0.428 5.931 11.859 -0.3812 1.2342 -0.7283 1455TIP3 OH258987 7.198 0.368 8.340 0.5386 0.0767 0.6828 1455TIP3 H158988 7.110 0.373 8.375 0.3054 -0.4521 0.1789 1455TIP3 H258989 7.232 0.284 8.369 0.9100 0.3115 0.9431 1456TIP3 OH258990 4.379 5.740 8.410 -0.1680 -0.1185 -0.8501 1456TIP3 H158991 4.410 5.760 8.322 -0.0503 1.4600 -0.4763 1456TIP3 H258992 4.313 5.806 8.428 -1.6854 -1.6670 -0.5016 1457TIP3 OH258993 6.282 10.007 7.891 -0.0547 -0.0866 -0.3655 1457TIP3 H158994 6.307 10.078 7.831 1.3894 -1.0248 -0.9265 1457TIP3 H258995 6.325 10.030 7.974 -1.1215 0.6234 0.0160 1458TIP3 OH258996 5.207 8.678 11.673 -0.0215 -0.0617 -0.0655 1458TIP3 H158997 5.245 8.607 11.622 1.0405 -0.3956 1.1312 1458TIP3 H258998 5.281 8.725 11.710 -0.7114 -0.4783 1.9950 1459TIP3 OH258999 3.533 0.650 8.923 0.1457 0.5298 -0.0082 1459TIP3 H159000 3.560 0.703 8.998 0.6372 0.8881 -0.4293 1459TIP3 H259001 3.575 0.692 8.848 2.3532 -1.6585 -0.1313 1460TIP3 OH259002 8.405 6.450 8.039 -0.4531 0.4360 0.2262 1460TIP3 H159003 8.484 6.504 8.050 -0.6809 0.9098 -0.4246 1460TIP3 H259004 8.354 6.466 8.119 -0.6593 1.4262 -0.0944 1461TIP3 OH259005 7.941 1.570 9.301 0.2813 -0.1538 0.8489 1461TIP3 H159006 7.951 1.482 9.338 1.1723 -0.1609 0.5955 1461TIP3 H259007 7.884 1.558 9.225 2.0166 -0.8585 -0.3969 1462TIP3 OH259008 6.565 10.130 10.944 -0.1080 0.5192 -0.7229 1462TIP3 H159009 6.569 10.073 10.867 -3.5458 -3.3144 1.5439 1462TIP3 H259010 6.650 10.121 10.986 0.5793 -0.2283 -2.2065 1463TIP3 OH259011 4.516 7.981 12.618 -0.1773 0.2159 0.4442 1463TIP3 H159012 4.581 8.016 12.679 -0.1937 -1.1088 1.2634 1463TIP3 H259013 4.567 7.927 12.558 -0.3585 0.2790 0.2327 1464TIP3 OH259014 3.243 9.942 13.051 -0.0375 -0.4109 -0.3228 1464TIP3 H159015 3.304 9.985 12.990 -0.5460 -0.4582 -0.8790 1464TIP3 H259016 3.198 9.877 12.997 0.5941 -1.5464 0.4687 1465TIP3 OH259017 9.126 5.620 12.023 -0.2619 0.4751 -0.6151 1465TIP3 H159018 9.192 5.682 11.992 -0.7550 1.4464 0.2064 1465TIP3 H259019 9.160 5.588 12.106 -0.5624 0.5400 -0.4667 1466TIP3 OH259020 9.607 2.362 10.013 0.0096 -0.5689 0.2630 1466TIP3 H159021 9.611 2.295 9.944 -1.3281 -0.4780 0.0787 1466TIP3 H259022 9.523 2.406 10.000 1.0302 1.4737 0.0912 1467TIP3 OH259023 5.757 11.260 10.788 0.3956 0.9537 -0.5847 1467TIP3 H159024 5.697 11.335 10.790 -0.8229 0.0064 -0.1361 1467TIP3 H259025 5.700 11.184 10.782 1.1460 -0.3182 4.0845 1468TIP3 OH259026 4.441 11.226 11.599 -0.1274 -0.0950 -0.5977 1468TIP3 H159027 4.422 11.222 11.693 1.1704 -0.1005 -0.3209 1468TIP3 H259028 4.425 11.318 11.576 -2.2511 -0.4547 -0.8126 1469TIP3 OH259029 8.335 4.152 13.706 0.3239 -0.1492 0.0136 1469TIP3 H159030 8.347 4.247 13.707 0.2056 -0.0674 -2.1335 1469TIP3 H259031 8.245 4.139 13.736 0.6298 0.3178 1.2107 1470TIP3 OH259032 7.772 0.637 7.912 0.4941 0.0620 -0.0443 1470TIP3 H159033 7.740 0.551 7.882 0.7484 0.0195 -0.1941 1470TIP3 H259034 7.740 0.699 7.847 1.9401 -0.1581 -1.0089 1471TIP3 OH259035 2.350 8.225 13.783 -0.0888 0.9634 0.3858 1471TIP3 H159036 2.297 8.204 13.860 0.4395 2.4345 1.2029 1471TIP3 H259037 2.428 8.170 13.792 -1.1994 -0.8868 -0.5920 1472TIP3 OH259038 2.715 11.540 9.704 -0.0559 0.2621 0.4266 1472TIP3 H159039 2.786 11.589 9.663 1.3093 -0.9263 1.3164 1472TIP3 H259040 2.641 11.601 9.703 0.9847 1.5745 -0.3917 1473TIP3 OH259041 6.010 3.548 10.926 -0.1001 0.5557 -0.1336 1473TIP3 H159042 6.023 3.525 10.834 1.0596 -1.6510 0.5022 1473TIP3 H259043 6.026 3.642 10.930 1.0422 0.4858 -1.9900 1474TIP3 OH259044 10.541 9.032 8.558 -0.2010 -0.3717 0.5168 1474TIP3 H159045 10.560 9.040 8.465 0.9018 1.5303 0.8521 1474TIP3 H259046 10.448 9.051 8.566 -0.3815 -0.9016 -0.2064 1475TIP3 OH259047 0.087 4.669 9.070 0.7900 -0.4054 0.3583 1475TIP3 H159048 0.086 4.747 9.126 3.1292 0.7429 -1.0680 1475TIP3 H259049 0.051 4.599 9.125 -1.9835 1.7340 1.5026 1476TIP3 OH259050 3.596 2.658 15.144 0.5210 0.5104 -0.2911 1476TIP3 H159051 3.587 2.714 15.067 -1.0318 -0.3603 -0.7784 1476TIP3 H259052 3.534 2.694 15.208 -1.6681 -1.4428 -1.1534 1477TIP3 OH259053 11.107 5.668 12.229 0.7156 0.0952 0.7502 1477TIP3 H159054 11.061 5.612 12.292 -0.5869 -1.1444 -1.1706 1477TIP3 H259055 11.106 5.755 12.268 -0.2507 -0.5839 2.3150 1478TIP3 OH259056 3.925 7.220 13.692 -0.0195 -0.0590 0.2490 1478TIP3 H159057 3.972 7.142 13.664 -0.6819 -0.4531 0.2116 1478TIP3 H259058 3.841 7.215 13.647 0.1958 1.0465 -0.3074 1479TIP3 OH259059 6.645 9.710 14.776 0.0474 -0.0964 -0.0454 1479TIP3 H159060 6.558 9.748 14.782 -0.1627 -0.1667 -1.9558 1479TIP3 H259061 6.700 9.781 14.743 0.2024 -0.6624 -1.0616 1480TIP3 OH259062 9.450 7.987 11.245 -0.5897 0.2275 0.1483 1480TIP3 H159063 9.446 7.915 11.307 -3.6716 2.6949 3.2195 1480TIP3 H259064 9.525 8.039 11.275 0.3920 -0.5957 -0.8080 1481TIP3 OH259065 4.932 7.225 8.918 0.2974 -0.1965 0.6037 1481TIP3 H159066 4.972 7.223 9.005 1.4422 0.0691 0.0901 1481TIP3 H259067 4.954 7.312 8.883 0.1349 -0.4277 -0.0861 1482TIP3 OH259068 5.043 5.223 10.098 -0.0661 0.1100 0.3703 1482TIP3 H159069 5.113 5.182 10.148 1.1233 1.1657 -0.3645 1482TIP3 H259070 5.013 5.155 10.038 0.5415 -0.2682 0.4923 1483TIP3 OH259071 10.904 5.227 14.498 -0.1604 -0.9153 0.7293 1483TIP3 H159072 10.966 5.294 14.469 -0.0109 -0.7256 1.4588 1483TIP3 H259073 10.949 5.144 14.484 -0.5719 -0.9166 -0.7379 1484TIP3 OH259074 4.255 3.230 8.105 -0.2497 -0.0300 -0.2069 1484TIP3 H159075 4.210 3.153 8.141 -1.2899 0.8405 0.4040 1484TIP3 H259076 4.211 3.247 8.022 -0.4107 0.2598 -0.0614 1485TIP3 OH259077 2.406 4.888 9.702 0.3870 -0.4968 -0.3108 1485TIP3 H159078 2.325 4.839 9.711 -1.1535 2.1264 1.4494 1485TIP3 H259079 2.379 4.980 9.701 3.2287 0.4535 -1.4458 1486TIP3 OH259080 0.565 4.284 13.647 -0.5753 0.3072 -0.3621 1486TIP3 H159081 0.543 4.374 13.624 -0.5151 0.5590 0.5433 1486TIP3 H259082 0.528 4.231 13.576 -0.8277 1.0211 -0.7672 1487TIP3 OH259083 9.778 1.568 8.262 -0.2893 0.3215 0.5596 1487TIP3 H159084 9.736 1.619 8.193 -1.0625 -1.2258 -0.1654 1487TIP3 H259085 9.825 1.498 8.216 1.2292 0.6641 1.4892 1488TIP3 OH259086 7.464 9.194 9.612 0.5822 0.5797 -0.1861 1488TIP3 H159087 7.441 9.286 9.627 -1.1729 0.2157 -0.4360 1488TIP3 H259088 7.386 9.145 9.640 1.0071 -0.7403 -1.2214 1489TIP3 OH259089 11.078 10.679 10.611 -0.2385 0.0205 -0.2586 1489TIP3 H159090 11.020 10.754 10.599 -0.0087 0.0124 -1.5684 1489TIP3 H259091 11.145 10.710 10.672 0.2667 1.1420 -1.3329 1490TIP3 OH259092 8.085 0.378 9.947 0.5798 -0.4762 0.2944 1490TIP3 H159093 8.163 0.433 9.941 -0.5320 1.3367 1.4934 1490TIP3 H259094 8.072 0.366 10.041 0.0607 -1.7374 0.0739 1491TIP3 OH259095 7.612 10.972 7.729 -0.3565 -0.0624 0.2060 1491TIP3 H159096 7.706 10.953 7.722 -0.6159 -1.4277 0.1495 1491TIP3 H259097 7.578 10.956 7.641 -0.5339 1.2445 0.0106 1492TIP3 OH259098 9.303 2.667 10.331 0.0469 0.2542 -0.1704 1492TIP3 H159099 9.217 2.644 10.365 0.4843 -2.6162 -0.7647 1492TIP3 H259100 9.355 2.687 10.409 -0.5130 -0.4311 0.3883 1493TIP3 OH259101 4.607 0.638 9.310 0.4246 0.0776 -0.0398 1493TIP3 H159102 4.522 0.617 9.270 -0.1779 0.6808 0.8595 1493TIP3 H259103 4.605 0.733 9.320 -0.0681 -0.1255 2.6326 1494TIP3 OH259104 4.477 10.108 10.869 0.1546 0.2775 0.7146 1494TIP3 H159105 4.569 10.085 10.883 0.0710 0.0966 0.9618 1494TIP3 H259106 4.478 10.158 10.787 0.3864 -0.3187 0.3458 1495TIP3 OH259107 0.333 1.973 10.264 0.0271 0.4551 -0.7044 1495TIP3 H159108 0.341 1.968 10.359 -1.3346 -0.2767 -0.6073 1495TIP3 H259109 0.293 2.059 10.248 1.4951 1.1749 -0.7458 1496TIP3 OH259110 0.281 2.946 8.425 0.1100 0.6121 -0.0027 1496TIP3 H159111 0.272 2.851 8.416 -1.5727 0.6904 0.5914 1496TIP3 H259112 0.214 2.982 8.367 1.5720 1.4998 -1.2089 1497TIP3 OH259113 7.090 3.781 11.369 0.1275 0.5757 -0.3333 1497TIP3 H159114 7.132 3.770 11.455 -0.7800 -1.5970 -0.1034 1497TIP3 H259115 7.163 3.782 11.307 0.7228 -3.2545 0.0501 1498TIP3 OH259116 5.557 3.098 11.249 -0.6582 0.0466 -0.2770 1498TIP3 H159117 5.515 3.168 11.199 1.8147 0.4894 -1.9008 1498TIP3 H259118 5.646 3.092 11.213 -0.4561 -3.3162 0.3967 1499TIP3 OH259119 7.517 5.629 10.184 0.3971 0.5635 0.1374 1499TIP3 H159120 7.545 5.571 10.254 0.0577 -0.0929 -0.2588 1499TIP3 H259121 7.536 5.717 10.216 -0.8720 0.3617 1.5694 1500TIP3 OH259122 11.285 9.671 9.825 -0.1627 -0.1680 -0.1482 1500TIP3 H159123 11.346 9.742 9.846 -0.0794 -0.3882 0.3566 1500TIP3 H259124 11.203 9.715 9.802 0.8715 0.3260 -3.5461 1501TIP3 OH259125 3.368 8.625 13.499 -0.0635 0.1316 -0.0596 1501TIP3 H159126 3.427 8.581 13.560 -0.6626 0.2779 0.6266 1501TIP3 H259127 3.284 8.583 13.511 -0.3823 0.7115 -0.1966 1502TIP3 OH259128 10.223 3.247 10.232 -0.3874 0.3155 0.0518 1502TIP3 H159129 10.264 3.278 10.312 0.0438 -0.7988 0.2857 1502TIP3 H259130 10.293 3.249 10.167 -0.6142 0.7790 -0.1765 1503TIP3 OH259131 5.744 4.033 12.871 -0.4387 0.0219 -0.3148 1503TIP3 H159132 5.817 4.026 12.809 0.2289 0.4137 0.4157 1503TIP3 H259133 5.763 4.111 12.922 -2.2242 1.0980 -1.1978 1504TIP3 OH259134 4.026 7.904 8.381 0.6894 0.1743 0.0589 1504TIP3 H159135 4.091 7.836 8.370 -0.9666 -1.3684 -0.7848 1504TIP3 H259136 4.059 7.978 8.330 0.3784 -1.6701 -3.0699 1505TIP3 OH259137 5.119 7.362 10.393 0.5982 -0.4162 0.2775 1505TIP3 H159138 5.029 7.384 10.369 0.3479 0.2805 1.7156 1505TIP3 H259139 5.110 7.291 10.457 1.2220 -2.0587 -1.3562 1506TIP3 OH259140 1.057 7.731 9.576 -0.0361 0.3215 -0.0520 1506TIP3 H159141 1.070 7.703 9.485 1.4322 -0.8140 0.4582 1506TIP3 H259142 1.144 7.759 9.605 0.0123 -1.3214 1.6122 1507TIP3 OH259143 1.571 2.769 9.795 0.4918 -0.6117 -0.0918 1507TIP3 H159144 1.551 2.709 9.867 0.5753 0.2544 0.6737 1507TIP3 H259145 1.503 2.752 9.730 0.4686 -1.4660 0.1375 1508TIP3 OH259146 0.486 8.796 11.241 0.0042 0.1402 0.0800 1508TIP3 H159147 0.534 8.780 11.322 1.4760 -2.0227 -1.1303 1508TIP3 H259148 0.394 8.781 11.264 0.1682 1.4619 1.7562 1509TIP3 OH259149 8.513 7.731 10.531 0.3760 0.4774 -0.0782 1509TIP3 H159150 8.586 7.676 10.560 -0.5923 -0.9252 -0.2070 1509TIP3 H259151 8.531 7.746 10.438 -1.7605 -3.8797 -1.4670 1510TIP3 OH259152 4.213 10.435 10.604 0.1576 0.2736 0.0170 1510TIP3 H159153 4.261 10.510 10.640 0.9058 -0.6483 0.9734 1510TIP3 H259154 4.278 10.387 10.552 0.3044 -0.9714 1.3050 1511TIP3 OH259155 4.369 9.873 12.199 -0.3320 0.4892 -0.2138 1511TIP3 H159156 4.380 9.860 12.293 -0.8008 0.2846 -0.1825 1511TIP3 H259157 4.382 9.786 12.161 -1.2217 0.3587 -0.2285 1512TIP3 OH259158 7.252 9.108 7.411 0.0799 0.0328 0.2279 1512TIP3 H159159 7.242 9.181 7.349 0.6119 1.8749 2.1930 1512TIP3 H259160 7.164 9.091 7.443 0.0815 0.4855 0.4795 1513TIP3 OH259161 8.473 5.526 9.438 -0.7564 -0.2430 -0.1269 1513TIP3 H159162 8.499 5.542 9.528 -1.9621 -1.1679 0.4144 1513TIP3 H259163 8.466 5.614 9.399 -0.0238 0.1523 0.6030 1514TIP3 OH259164 5.267 3.928 10.276 -0.0154 -0.5716 0.2553 1514TIP3 H159165 5.284 3.910 10.368 -1.6709 1.0355 0.9258 1514TIP3 H259166 5.326 4.000 10.254 0.0214 -0.6192 0.1971 1515TIP3 OH259167 3.812 10.722 14.048 -0.0126 -0.0153 -0.2585 1515TIP3 H159168 3.810 10.817 14.060 2.2220 -0.0789 1.2634 1515TIP3 H259169 3.895 10.695 14.087 -0.8402 -2.6757 -0.1598 1516TIP3 OH259170 3.794 1.082 14.200 0.0955 0.5880 -0.0728 1516TIP3 H159171 3.795 1.152 14.266 -0.9057 -0.5585 1.1889 1516TIP3 H259172 3.883 1.082 14.165 0.4295 1.7380 0.7184 1517TIP3 OH259173 1.267 3.769 12.461 -0.3447 -0.2299 0.1656 1517TIP3 H159174 1.340 3.733 12.411 -1.8526 -2.7913 -0.3671 1517TIP3 H259175 1.259 3.712 12.537 -0.2311 1.5848 1.6275 1518TIP3 OH259176 9.147 2.593 10.858 0.1935 0.4861 0.1218 1518TIP3 H159177 9.081 2.656 10.827 0.1149 -0.0920 -0.8931 1518TIP3 H259178 9.221 2.648 10.884 -0.3534 1.0863 0.4684 1519TIP3 OH259179 9.222 10.397 8.549 -0.2688 -0.4789 0.0851 1519TIP3 H159180 9.213 10.490 8.528 2.2490 -0.6266 -2.2245 1519TIP3 H259181 9.298 10.393 8.608 -0.3773 -1.0687 0.1907 1520TIP3 OH259182 4.511 5.554 11.241 -0.0413 -0.3071 -0.4231 1520TIP3 H159183 4.427 5.593 11.215 -0.0932 -0.3482 -0.3152 1520TIP3 H259184 4.499 5.529 11.332 0.4257 0.6257 -0.0932 1521TIP3 OH259185 10.797 8.025 13.963 0.0141 -0.4602 -0.2730 1521TIP3 H159186 10.838 8.039 14.048 -1.1879 -1.1175 0.4394 1521TIP3 H259187 10.828 8.098 13.909 0.2291 0.3642 0.9319 1522TIP3 OH259188 4.526 7.780 9.917 0.3461 0.1872 0.5167 1522TIP3 H159189 4.556 7.745 10.001 1.8970 1.7081 0.6556 1522TIP3 H259190 4.503 7.871 9.937 -2.4226 -0.2906 -0.0622 1523TIP3 OH259191 3.724 8.502 11.144 0.6000 0.7522 -0.0399 1523TIP3 H159192 3.712 8.422 11.093 0.8140 0.7917 -0.1503 1523TIP3 H259193 3.819 8.512 11.152 0.5877 -0.0280 1.5746 1524TIP3 OH259194 1.551 10.149 9.331 0.0981 0.1909 -0.7090 1524TIP3 H159195 1.586 10.205 9.262 -0.4537 -1.0122 -2.0162 1524TIP3 H259196 1.516 10.073 9.284 0.5587 -1.1048 0.9793 1525TIP3 OH259197 3.208 11.251 12.450 0.3761 0.2272 0.3539 1525TIP3 H159198 3.172 11.279 12.534 0.1108 2.0904 -0.3265 1525TIP3 H259199 3.277 11.315 12.431 -1.3597 1.5241 -2.0840 1526TIP3 OH259200 6.639 2.365 11.190 -0.4636 -0.1141 -0.2322 1526TIP3 H159201 6.579 2.386 11.119 0.1759 0.5520 -0.5858 1526TIP3 H259202 6.655 2.448 11.234 4.1614 0.9610 -3.2622 1527TIP3 OH259203 11.159 5.505 10.507 -0.4680 0.0561 0.1020 1527TIP3 H159204 11.066 5.517 10.489 -0.3574 0.9379 0.0921 1527TIP3 H259205 11.203 5.559 10.441 0.0539 -0.4227 0.0538 1528TIP3 OH259206 7.044 0.309 10.017 -0.5455 -0.3737 0.3926 1528TIP3 H159207 6.953 0.339 10.016 0.3482 2.7216 -0.9813 1528TIP3 H259208 7.086 0.361 10.085 0.4945 -0.6894 0.0221 1529TIP3 OH259209 4.687 10.391 14.414 -0.3052 0.2257 -0.0464 1529TIP3 H159210 4.640 10.352 14.489 1.2871 -2.1524 -0.1871 1529TIP3 H259211 4.621 10.394 14.344 -0.9808 -0.4975 0.5313 1530TIP3 OH259212 0.165 8.459 13.784 0.3102 -0.6985 -0.1768 1530TIP3 H159213 0.118 8.536 13.749 0.5439 -0.7988 -0.7116 1530TIP3 H259214 0.130 8.449 13.873 -0.4689 -0.5867 -0.4568 1531TIP3 OH259215 7.900 4.277 14.010 0.1306 -0.2387 -0.0899 1531TIP3 H159216 7.850 4.338 13.957 -0.4223 -0.6247 -0.0218 1531TIP3 H259217 7.858 4.192 13.995 -0.9596 -0.1555 2.0284 1532TIP3 OH259218 2.025 5.425 11.536 0.0635 -0.3459 -0.1024 1532TIP3 H159219 2.077 5.352 11.504 1.3757 1.1482 -1.4935 1532TIP3 H259220 1.936 5.408 11.504 0.6590 -0.6165 -1.6565 1533TIP3 OH259221 5.770 2.309 12.750 0.4649 -0.3179 -0.3010 1533TIP3 H159222 5.736 2.291 12.662 -0.5695 1.9377 -0.4292 1533TIP3 H259223 5.701 2.279 12.809 0.2237 0.1023 -0.3648 1534TIP3 OH259224 10.950 8.361 14.335 0.2528 -0.1857 0.0687 1534TIP3 H159225 10.879 8.403 14.383 0.6744 1.7677 -0.9293 1534TIP3 H259226 11.024 8.362 14.396 0.5433 1.4930 -0.2689 1535TIP3 OH259227 9.058 0.294 10.776 -0.4206 -0.1642 0.3055 1535TIP3 H159228 9.082 0.309 10.867 2.4889 2.0204 -0.6685 1535TIP3 H259229 9.097 0.209 10.754 -1.3637 -0.8277 1.0773 1536TIP3 OH259230 2.598 5.040 13.106 -0.3579 0.2828 0.2207 1536TIP3 H159231 2.509 5.069 13.088 0.6197 3.8552 0.3405 1536TIP3 H259232 2.653 5.088 13.044 1.6641 0.2037 1.8109 1537TIP3 OH259233 3.495 11.350 14.080 -0.0288 0.2705 0.0484 1537TIP3 H159234 3.403 11.340 14.057 0.2368 -0.4486 -0.7524 1537TIP3 H259235 3.539 11.275 14.039 1.2915 1.9023 -1.6971 1538TIP3 OH259236 5.015 3.195 9.504 -0.5171 0.1137 -0.4988 1538TIP3 H159237 4.924 3.176 9.527 -0.1946 0.8155 1.6749 1538TIP3 H259238 5.019 3.185 9.409 -2.4752 -1.4579 -0.4848 1539TIP3 OH259239 1.521 0.591 13.281 0.2615 0.0621 -0.3545 1539TIP3 H159240 1.527 0.613 13.188 -0.2520 0.9996 -0.1796 1539TIP3 H259241 1.612 0.583 13.310 0.4359 0.6640 -0.7319 1540TIP3 OH259242 5.577 5.733 10.735 -0.0470 0.2349 -0.0632 1540TIP3 H159243 5.586 5.718 10.829 1.3699 0.2902 -0.1706 1540TIP3 H259244 5.491 5.774 10.726 0.2834 1.3523 1.3554 1541TIP3 OH259245 11.074 9.906 9.013 0.2472 -0.6192 0.0033 1541TIP3 H159246 11.036 9.934 9.096 0.3175 0.9668 -0.4723 1541TIP3 H259247 10.999 9.878 8.960 -0.0585 0.4276 -0.1494 1542TIP3 OH259248 5.193 4.063 9.227 0.3427 -0.0804 1.0542 1542TIP3 H159249 5.244 4.141 9.249 1.1254 0.3135 -1.7577 1542TIP3 H259250 5.259 3.995 9.210 0.2767 0.6357 -3.3934 1543TIP3 OH259251 9.737 2.031 13.728 0.4656 -0.3737 -0.0257 1543TIP3 H159252 9.678 2.040 13.803 0.6282 1.5524 -0.0905 1543TIP3 H259253 9.786 1.951 13.747 -1.7361 -1.7449 0.2927 1544TIP3 OH259254 3.606 0.246 12.755 0.4637 0.9635 0.0883 1544TIP3 H159255 3.631 0.164 12.712 -1.2037 0.2008 0.4790 1544TIP3 H259256 3.606 0.311 12.684 -0.0450 0.2065 -0.6330 1545TIP3 OH259257 10.452 4.235 7.953 -0.0143 0.6704 0.1836 1545TIP3 H159258 10.465 4.274 7.866 1.5527 -0.1914 -0.0053 1545TIP3 H259259 10.539 4.230 7.990 -0.6338 0.7090 1.7041 1546TIP3 OH259260 9.492 9.638 12.023 0.0606 0.2254 0.0060 1546TIP3 H159261 9.442 9.697 12.079 -0.7248 0.5085 -0.9818 1546TIP3 H259262 9.441 9.558 12.020 -0.1226 0.3610 -0.6507 1547TIP3 OH259263 11.145 1.629 12.907 -0.1097 0.2043 -0.2868 1547TIP3 H159264 11.213 1.567 12.933 1.2767 1.5612 -0.4958 1547TIP3 H259265 11.094 1.643 12.987 -0.9436 -1.7486 -0.4276 1548TIP3 OH259266 4.254 5.592 8.784 -0.4855 -0.1456 0.3106 1548TIP3 H159267 4.165 5.589 8.819 -0.5410 0.1645 0.1982 1548TIP3 H259268 4.275 5.685 8.781 0.2514 -0.2535 1.3889 1549TIP3 OH259269 11.351 10.286 11.677 -0.3346 -0.2424 0.2667 1549TIP3 H159270 11.308 10.364 11.714 -2.1790 -0.0959 -1.9663 1549TIP3 H259271 11.416 10.321 11.616 0.4916 -0.4948 0.9752 1550TIP3 OH259272 3.484 1.736 8.017 0.0056 0.9191 -0.3783 1550TIP3 H159273 3.450 1.769 7.934 1.0787 0.7703 -0.8991 1550TIP3 H259274 3.491 1.642 8.005 -0.7193 0.7812 0.2232 1551TIP3 OH259275 2.202 5.169 13.943 0.1336 -0.5540 0.1173 1551TIP3 H159276 2.281 5.179 13.891 0.3322 -1.2867 0.2568 1551TIP3 H259277 2.188 5.074 13.947 -0.1282 -0.4917 1.0032 1552TIP3 OH259278 6.731 8.526 7.840 -0.4674 0.0059 -0.0475 1552TIP3 H159279 6.817 8.544 7.877 0.0710 1.5023 -1.9018 1552TIP3 H259280 6.726 8.430 7.838 0.7692 -0.1054 0.8811 1553TIP3 OH259281 0.300 3.218 12.000 -0.0751 0.0761 -0.1560 1553TIP3 H159282 0.335 3.224 11.911 1.5473 0.5560 0.4831 1553TIP3 H259283 0.377 3.207 12.055 -0.7457 2.8550 1.5103 1554TIP3 OH259284 3.890 7.627 13.438 0.2612 -0.3286 0.3167 1554TIP3 H159285 3.923 7.640 13.349 -2.5233 2.1218 -0.5310 1554TIP3 H259286 3.860 7.536 13.439 -1.1255 0.0312 -1.8606 1555TIP3 OH259287 5.329 7.249 9.116 0.1967 -0.0893 0.1930 1555TIP3 H159288 5.361 7.221 9.202 -0.1147 -0.6018 0.1466 1555TIP3 H259289 5.401 7.300 9.079 -0.0299 0.9631 1.1533 1556TIP3 OH259290 2.303 0.668 13.331 -0.0479 0.2094 -0.3803 1556TIP3 H159291 2.240 0.687 13.262 -0.7082 -0.8526 -0.0874 1556TIP3 H259292 2.370 0.614 13.290 -1.2940 -1.8281 0.1399 1557TIP3 OH259293 3.405 7.486 8.071 -0.0195 0.1838 -0.0728 1557TIP3 H159294 3.477 7.534 8.113 1.2222 0.1170 -1.9746 1557TIP3 H259295 3.431 7.394 8.076 0.1895 0.1789 -0.9810 1558TIP3 OH259296 2.786 9.328 13.382 0.5050 -0.3687 -0.0855 1558TIP3 H159297 2.860 9.310 13.440 1.5528 -1.1216 -1.5923 1558TIP3 H259298 2.795 9.265 13.310 -1.6722 -0.5586 -0.2718 1559TIP3 OH259299 11.409 8.446 11.495 0.0758 -0.5938 -0.0183 1559TIP3 H159300 11.379 8.360 11.524 -1.3670 -0.0424 0.1999 1559TIP3 H259301 11.348 8.471 11.426 -0.6121 0.9909 1.0995 1560TIP3 OH259302 4.491 10.429 8.507 0.7320 -0.4049 -0.1850 1560TIP3 H159303 4.469 10.475 8.425 0.5655 0.2537 0.2208 1560TIP3 H259304 4.502 10.337 8.481 0.2676 -0.2715 -0.8783 1561TIP3 OH259305 10.019 8.161 11.906 0.4189 0.6677 0.0562 1561TIP3 H159306 9.971 8.137 11.985 0.0334 1.7086 0.1487 1561TIP3 H259307 10.077 8.086 11.890 -0.1800 0.0320 0.7722 1562TIP3 OH259308 7.594 1.832 7.380 0.5177 0.1293 -0.1476 1562TIP3 H159309 7.542 1.828 7.461 -0.1640 -1.2052 -0.6315 1562TIP3 H259310 7.684 1.816 7.409 0.3240 -0.0083 0.3908 1563TIP3 OH259311 8.108 3.298 8.077 -0.4893 0.6218 0.3398 1563TIP3 H159312 8.086 3.208 8.054 -0.3097 0.5357 0.5043 1563TIP3 H259313 8.185 3.319 8.025 -0.5761 0.7049 0.2456 1564TIP3 OH259314 4.875 1.965 14.259 -0.0523 -0.1507 0.0816 1564TIP3 H159315 4.844 1.875 14.248 -0.8472 0.3200 -2.0594 1564TIP3 H259316 4.956 1.957 14.309 -1.3712 -1.8021 2.1337 1565TIP3 OH259317 6.292 1.631 10.847 -0.4737 0.3663 0.3170 1565TIP3 H159318 6.385 1.645 10.830 -0.6074 0.0019 -0.7813 1565TIP3 H259319 6.290 1.596 10.937 0.4553 0.2942 0.3269 1566TIP3 OH259320 4.637 0.164 9.795 -0.4736 0.2429 0.3414 1566TIP3 H159321 4.667 0.126 9.712 -1.7475 0.3006 -0.1603 1566TIP3 H259322 4.569 0.105 9.825 2.1257 -1.6619 3.0847 1567TIP3 OH259323 8.813 10.757 9.147 -0.7500 0.1910 0.5799 1567TIP3 H159324 8.759 10.820 9.100 0.4244 0.6655 -0.1734 1567TIP3 H259325 8.903 10.783 9.127 -0.2381 -1.3984 0.6810 1568TIP3 OH259326 8.757 2.463 7.943 0.1110 0.3144 -0.3511 1568TIP3 H159327 8.804 2.430 8.020 0.7715 2.0116 0.0153 1568TIP3 H259328 8.709 2.539 7.974 -0.3170 0.5061 -1.4278 1569TIP3 OH259329 3.697 5.522 13.839 -0.0410 -0.4363 -0.1884 1569TIP3 H159330 3.668 5.574 13.914 -1.1791 -1.5421 0.1621 1569TIP3 H259331 3.767 5.575 13.799 -0.8634 1.1444 0.3930 1570TIP3 OH259332 2.953 7.681 13.983 0.0566 0.0215 -0.1325 1570TIP3 H159333 2.862 7.670 13.954 0.6439 -1.0118 -1.7091 1570TIP3 H259334 2.956 7.770 14.018 -1.5103 0.1558 -0.2561 1571TIP3 OH259335 7.412 4.450 8.450 0.0888 0.1673 0.4471 1571TIP3 H159336 7.493 4.442 8.399 -1.0499 1.2441 -1.6574 1571TIP3 H259337 7.399 4.363 8.488 1.5873 -0.3569 -0.1658 1572TIP3 OH259338 7.860 6.270 11.925 -0.1526 -0.6609 -0.6370 1572TIP3 H159339 7.902 6.188 11.950 -0.0701 -0.4108 0.0530 1572TIP3 H259340 7.767 6.248 11.916 -0.4549 -0.4348 1.4589 1573TIP3 OH259341 8.520 0.646 12.360 -0.2880 -0.1444 0.2066 1573TIP3 H159342 8.438 0.687 12.332 0.6039 0.1002 -2.3111 1573TIP3 H259343 8.549 0.597 12.283 1.0257 -1.7296 1.6410 1574TIP3 OH259344 10.161 8.971 11.448 0.1413 0.2072 -0.0601 1574TIP3 H159345 10.082 8.921 11.429 0.8583 -0.2160 -2.1724 1574TIP3 H259346 10.172 9.029 11.373 2.4033 -0.5049 -0.3481 1575TIP3 OH259347 4.590 11.296 9.519 0.1155 0.0974 0.4042 1575TIP3 H159348 4.600 11.328 9.609 2.7316 -0.2050 0.2852 1575TIP3 H259349 4.578 11.201 9.529 -0.0981 0.1286 0.4472 1576TIP3 OH259350 2.326 4.217 9.459 -0.2038 0.7408 0.8847 1576TIP3 H159351 2.389 4.145 9.467 -0.2687 0.6091 0.2669 1576TIP3 H259352 2.303 4.240 9.549 -1.0089 -0.7344 1.0790 1577TIP3 OH259353 8.570 2.225 9.021 -0.1514 0.1882 -0.0871 1577TIP3 H159354 8.558 2.293 8.954 -2.1885 0.5196 0.5188 1577TIP3 H259355 8.544 2.268 9.102 1.4108 -0.4789 0.8004 1578TIP3 OH259356 0.489 7.428 13.707 0.7794 0.2370 -0.5810 1578TIP3 H159357 0.515 7.477 13.629 0.1314 0.1988 -0.8294 1578TIP3 H259358 0.554 7.359 13.715 1.1208 0.5286 -0.8148 1579TIP3 OH259359 4.937 2.301 7.545 -0.5198 -0.4056 0.6032 1579TIP3 H159360 4.995 2.229 7.519 -0.0438 -0.0532 0.6664 1579TIP3 H259361 4.851 2.275 7.514 -0.5157 -1.3853 1.3471 1580TIP3 OH259362 2.941 1.723 13.898 0.0366 -0.7518 0.0179 1580TIP3 H159363 2.922 1.814 13.919 3.5306 1.1353 -3.6084 1580TIP3 H259364 3.019 1.702 13.951 0.9120 -0.5845 -1.1652 1581TIP3 OH259365 7.650 10.687 7.839 0.8118 -0.4175 -0.7359 1581TIP3 H159366 7.642 10.776 7.805 0.3949 -0.4160 -0.6445 1581TIP3 H259367 7.719 10.692 7.905 -0.5534 0.2859 0.7152 1582TIP3 OH259368 7.938 6.195 8.759 0.0936 0.4000 0.3096 1582TIP3 H159369 7.958 6.250 8.834 -0.2976 -1.1255 1.6001 1582TIP3 H259370 8.017 6.141 8.748 0.1656 0.6483 -0.4170 1583TIP3 OH259371 10.235 6.375 9.003 -0.5353 0.5972 0.6462 1583TIP3 H159372 10.249 6.459 9.045 0.6656 0.0044 1.4777 1583TIP3 H259373 10.317 6.328 9.015 -0.0140 0.4438 -2.5362 1584TIP3 OH259374 11.059 5.600 14.179 0.0644 0.2590 -0.4961 1584TIP3 H159375 11.106 5.518 14.165 1.3667 1.0721 -1.1203 1584TIP3 H259376 11.126 5.661 14.210 -0.7537 1.2511 -0.6092 1585TIP3 OH259377 11.435 0.481 10.075 -0.1425 0.1440 0.0001 1585TIP3 H159378 11.382 0.506 10.151 -0.7503 -1.0848 0.0068 1585TIP3 H259379 11.520 0.458 10.113 -0.5189 -0.7055 0.3530 1586TIP3 OH259380 8.361 1.453 13.212 0.8432 0.2851 -0.0530 1586TIP3 H159381 8.329 1.424 13.127 1.1767 -0.1370 -0.0361 1586TIP3 H259382 8.454 1.471 13.198 0.7518 0.8787 0.0564 1587TIP3 OH259383 9.657 9.861 12.386 -0.7857 -0.0112 0.1802 1587TIP3 H159384 9.660 9.772 12.420 -2.2707 0.0958 0.6644 1587TIP3 H259385 9.564 9.885 12.390 -0.3878 1.6268 0.2341 1588TIP3 OH259386 7.110 4.859 12.599 -0.0547 -0.0865 0.1834 1588TIP3 H159387 7.118 4.765 12.613 -0.6246 -0.3609 -1.1656 1588TIP3 H259388 7.069 4.867 12.513 -1.0033 1.3869 0.7393 1589TIP3 OH259389 8.681 5.492 12.705 0.1041 0.3339 0.0256 1589TIP3 H159390 8.742 5.475 12.633 0.3229 0.0525 0.2741 1589TIP3 H259391 8.599 5.516 12.662 0.3498 0.5724 -0.3130 1590TIP3 OH259392 3.302 5.684 13.658 -0.0524 -0.2960 -0.1363 1590TIP3 H159393 3.333 5.741 13.588 0.2001 0.1764 0.3483 1590TIP3 H259394 3.237 5.627 13.616 -1.7692 1.6272 -0.2882 1591TIP3 OH259395 2.108 6.913 11.012 -0.3428 0.2233 0.1090 1591TIP3 H159396 2.081 6.830 10.973 0.2873 -0.1220 0.3940 1591TIP3 H259397 2.200 6.901 11.033 -0.7481 0.2250 2.0894 1592TIP3 OH259398 4.295 5.515 12.217 -0.3582 0.3674 0.0002 1592TIP3 H159399 4.200 5.523 12.214 -0.4089 1.7119 2.4809 1592TIP3 H259400 4.311 5.421 12.227 -1.4008 0.1523 -0.1908 1593TIP3 OH259401 7.320 10.200 8.712 0.5866 0.0229 -0.7495 1593TIP3 H159402 7.227 10.224 8.713 0.1482 -1.5677 -0.4400 1593TIP3 H259403 7.340 10.187 8.619 0.6389 0.7913 -0.8562 1594TIP3 OH259404 10.234 1.206 7.975 -0.3799 0.3879 -0.0800 1594TIP3 H159405 10.184 1.268 8.029 0.1087 1.3341 -0.6787 1594TIP3 H259406 10.325 1.223 7.997 -0.2645 -0.8692 0.5134 1595TIP3 OH259407 10.965 8.197 8.960 -0.5468 -0.0779 0.3695 1595TIP3 H159408 11.014 8.261 9.012 -1.0895 0.0199 0.7659 1595TIP3 H259409 10.874 8.209 8.987 -0.9858 0.6631 -1.3318 1596TIP3 OH259410 5.359 11.365 8.577 0.1178 -0.5914 -0.2475 1596TIP3 H159411 5.452 11.350 8.559 0.6714 -0.2252 1.9995 1596TIP3 H259412 5.317 11.281 8.558 0.8535 -0.7191 -1.4406 1597TIP3 OH259413 8.232 6.536 11.875 0.0247 -0.8050 -0.3877 1597TIP3 H159414 8.277 6.452 11.874 -0.5017 -1.1263 0.9878 1597TIP3 H259415 8.302 6.601 11.884 0.3252 -1.2084 0.2305 1598TIP3 OH259416 9.407 11.385 11.258 -0.5076 0.9818 -0.6296 1598TIP3 H159417 9.389 11.339 11.176 1.4098 1.6451 -1.4915 1598TIP3 H259418 9.435 11.316 11.319 -1.7736 0.5106 -0.5620 1599TIP3 OH259419 0.503 5.375 10.320 -0.2848 0.3104 -0.1831 1599TIP3 H159420 0.442 5.336 10.257 -0.2025 0.7929 -0.5671 1599TIP3 H259421 0.456 5.451 10.355 -1.4214 -1.3850 2.3319 1600TIP3 OH259422 10.641 10.408 8.256 -0.1850 0.1693 0.0470 1600TIP3 H159423 10.598 10.325 8.235 -1.3215 0.2394 1.8509 1600TIP3 H259424 10.707 10.385 8.321 0.7996 0.4404 -0.8279 1601TIP3 OH259425 10.206 6.543 11.933 -0.3013 0.2498 -0.0140 1601TIP3 H159426 10.291 6.558 11.975 -0.3690 -0.0278 0.2260 1601TIP3 H259427 10.228 6.517 11.844 -0.1549 0.8027 -0.1426 1602TIP3 OH259428 7.174 7.465 10.001 0.6186 -0.0044 -0.2860 1602TIP3 H159429 7.079 7.451 10.005 0.5980 0.2717 0.3986 1602TIP3 H259430 7.183 7.554 9.965 0.6694 -0.6074 -1.8193 1603TIP3 OH259431 5.553 11.549 12.557 0.5670 -0.2079 0.6116 1603TIP3 H159432 5.524 11.506 12.638 -1.1700 -0.7711 -0.2543 1603TIP3 H259433 5.527 11.489 12.487 0.9136 0.8220 -0.4438 1604TIP3 OH259434 5.995 7.892 12.394 0.6531 0.1043 0.6253 1604TIP3 H159435 6.073 7.935 12.358 0.4949 -0.8786 -0.9811 1604TIP3 H259436 6.001 7.802 12.362 -2.3445 0.5549 -1.5721 1605TIP3 OH259437 11.282 1.186 12.998 0.1888 -0.2816 -0.4532 1605TIP3 H159438 11.244 1.146 12.919 -0.8941 -0.3973 0.1026 1605TIP3 H259439 11.270 1.119 13.066 0.1767 0.2109 0.0338 1606TIP3 OH259440 11.371 4.998 12.185 0.0468 -0.3124 0.1536 1606TIP3 H159441 11.403 4.952 12.263 -0.9372 -0.2218 0.6287 1606TIP3 H259442 11.398 4.942 12.112 0.3674 -0.7593 0.6038 1607TIP3 OH259443 5.763 9.292 11.643 0.3211 -0.2111 -0.3765 1607TIP3 H159444 5.779 9.270 11.551 -0.8768 -1.3564 -0.3402 1607TIP3 H259445 5.750 9.387 11.643 0.1494 -0.2203 -1.4181 1608TIP3 OH259446 5.794 4.005 7.786 0.0156 -0.3588 0.5476 1608TIP3 H159447 5.810 3.937 7.852 0.0141 0.2271 1.1659 1608TIP3 H259448 5.714 3.977 7.742 1.0215 -1.7204 -0.4818 1609TIP3 OH259449 7.869 6.156 10.209 0.1431 -0.1278 0.0627 1609TIP3 H159450 7.887 6.200 10.292 0.9558 0.0433 -0.1967 1609TIP3 H259451 7.879 6.063 10.230 2.5522 -0.0305 -0.2962 1610TIP3 OH259452 1.032 6.815 7.289 0.3476 -0.1080 0.1499 1610TIP3 H159453 0.959 6.867 7.324 0.6255 -0.0074 0.5880 1610TIP3 H259454 1.012 6.725 7.316 -0.6327 -0.4061 -1.4334 1611TIP3 OH259455 8.360 1.912 8.753 -0.5446 -0.0474 -1.1575 1611TIP3 H159456 8.355 1.984 8.816 -0.4215 -0.4857 -0.6450 1611TIP3 H259457 8.301 1.938 8.682 -1.6110 -0.1040 -0.3017 1612TIP3 OH259458 8.237 10.941 8.951 0.1241 0.1533 0.0665 1612TIP3 H159459 8.317 10.955 8.900 0.0021 1.0809 0.1062 1612TIP3 H259460 8.213 10.850 8.935 0.7691 0.0864 -0.5466 1613TIP3 OH259461 4.362 8.938 8.190 -0.4207 0.6904 -0.0554 1613TIP3 H159462 4.394 8.860 8.236 1.0735 1.2894 -0.0297 1613TIP3 H259463 4.306 8.982 8.255 -1.4898 -0.4462 -0.1535 1614TIP3 OH259464 8.509 9.105 8.539 -0.3378 0.2047 0.1335 1614TIP3 H159465 8.544 9.100 8.628 -1.2215 0.1871 0.4948 1614TIP3 H259466 8.492 9.199 8.526 1.3003 0.4176 -0.6344 1615TIP3 OH259467 5.651 2.732 11.965 0.5270 -0.4193 0.4147 1615TIP3 H159468 5.564 2.770 11.978 -0.1100 -1.5505 -0.2909 1615TIP3 H259469 5.708 2.780 12.024 -0.7445 -0.1955 1.5014 1616TIP3 OH259470 5.076 9.803 10.079 -0.0603 0.1296 0.5578 1616TIP3 H159471 5.020 9.730 10.105 -2.7674 0.8677 -2.6116 1616TIP3 H259472 5.016 9.877 10.067 2.0408 1.8456 -0.0282 1617TIP3 OH259473 4.918 2.398 11.389 0.1648 0.0472 -0.2745 1617TIP3 H159474 4.961 2.482 11.370 -1.2692 0.7590 -0.4724 1617TIP3 H259475 4.979 2.353 11.448 1.2421 0.9616 -0.6623 1618TIP3 OH259476 0.737 0.186 8.995 -0.3319 -0.5368 -0.5144 1618TIP3 H159477 0.747 0.238 9.074 2.2424 -0.3915 -0.8531 1618TIP3 H259478 0.654 0.215 8.957 -0.4674 1.0614 0.8971 1619TIP3 OH259479 1.270 6.834 10.638 -0.4203 -0.1713 -0.4867 1619TIP3 H159480 1.277 6.921 10.677 -1.9014 -1.3189 2.6880 1619TIP3 H259481 1.217 6.848 10.559 0.5039 1.9344 -0.8099 1620TIP3 OH259482 0.076 10.008 7.465 -0.4779 0.2181 -0.3961 1620TIP3 H159483 0.094 9.914 7.465 -1.1348 0.0805 -1.2256 1620TIP3 H259484 0.160 10.049 7.485 -0.0458 -0.5282 -0.6610 1621TIP3 OH259485 9.246 9.216 11.623 -0.3136 -0.2937 -0.3257 1621TIP3 H159486 9.214 9.159 11.553 2.5347 -1.8058 -0.5340 1621TIP3 H259487 9.302 9.279 11.578 -1.2447 1.0003 0.2519 1622TIP3 OH259488 5.322 4.626 12.786 0.0534 -0.1626 0.1949 1622TIP3 H159489 5.258 4.690 12.817 -1.2887 -1.7027 0.7945 1622TIP3 H259490 5.292 4.604 12.697 -0.7456 -1.4298 0.7484 1623TIP3 OH259491 5.818 2.052 8.454 0.2252 -0.4531 0.2354 1623TIP3 H159492 5.803 2.134 8.500 0.1094 1.3997 -2.8038 1623TIP3 H259493 5.911 2.055 8.429 0.1444 -1.1033 -0.1860 1624TIP3 OH259494 8.865 10.467 13.750 0.3771 -1.2182 -0.4352 1624TIP3 H159495 8.942 10.504 13.708 -0.4530 -0.9829 -1.8355 1624TIP3 H259496 8.791 10.504 13.701 -0.5400 -3.3172 -0.7637 1625TIP3 OH259497 11.221 6.761 9.746 -0.3899 -0.2803 -0.3574 1625TIP3 H159498 11.143 6.733 9.698 -0.7022 0.4574 -0.3033 1625TIP3 H259499 11.188 6.826 9.808 -0.2910 -2.4930 2.1463 1626TIP3 OH259500 6.485 0.429 7.597 -0.9764 -0.9210 0.4450 1626TIP3 H159501 6.485 0.371 7.521 1.6827 -1.1071 0.4913 1626TIP3 H259502 6.516 0.513 7.564 1.3228 -1.3039 1.4316 1627TIP3 OH259503 6.203 10.445 12.974 0.7202 0.3741 0.2490 1627TIP3 H159504 6.232 10.423 13.062 1.0961 2.1101 0.6002 1627TIP3 H259505 6.281 10.436 12.919 0.4017 -1.0529 0.0138 1628TIP3 OH259506 0.519 4.469 9.111 -0.1340 -0.2613 0.1714 1628TIP3 H159507 0.522 4.443 9.019 1.4771 0.5398 -0.0324 1628TIP3 H259508 0.587 4.536 9.120 -1.9159 1.5121 1.3968 1629TIP3 OH259509 11.421 1.661 10.189 -0.1767 0.2395 0.2934 1629TIP3 H159510 11.349 1.673 10.250 -1.0157 0.3867 -0.6959 1629TIP3 H259511 11.472 1.741 10.196 0.4124 -0.2187 1.6356 1630TIP3 OH259512 1.739 1.075 12.719 -0.3202 -0.1928 0.0134 1630TIP3 H159513 1.734 1.169 12.739 -2.2254 -0.0188 -1.0980 1630TIP3 H259514 1.659 1.056 12.671 1.0751 -1.9388 -1.7871 1631TIP3 OH259515 6.992 2.913 7.979 -0.2079 -0.3148 0.0654 1631TIP3 H159516 7.021 2.930 8.068 -2.3194 -2.1971 1.2226 1631TIP3 H259517 6.915 2.968 7.967 1.2697 1.5615 -1.4680 1632TIP3 OH259518 4.153 6.387 10.602 0.4107 -0.3006 0.3400 1632TIP3 H159519 4.168 6.373 10.508 0.7243 3.2839 -0.2772 1632TIP3 H259520 4.228 6.345 10.644 -0.2730 -2.9213 -0.8382 1633TIP3 OH259521 10.611 9.352 10.865 -0.2471 0.0423 0.5664 1633TIP3 H159522 10.595 9.403 10.785 -2.9891 -0.2114 0.8622 1633TIP3 H259523 10.607 9.416 10.936 -0.6434 -0.1396 0.7101 1634TIP3 OH259524 5.239 8.776 10.180 -0.7204 0.2841 -0.2682 1634TIP3 H159525 5.268 8.814 10.262 -0.3629 0.8453 -0.6504 1634TIP3 H259526 5.226 8.851 10.122 1.3498 -0.2394 -1.4773 1635TIP3 OH259527 9.090 10.303 7.681 0.1108 0.4558 0.3032 1635TIP3 H159528 8.999 10.334 7.681 0.2860 0.9792 0.4367 1635TIP3 H259529 9.084 10.211 7.658 -0.4959 0.3762 0.7610 1636TIP3 OH259530 6.354 10.106 8.764 -0.1038 0.4587 -0.0330 1636TIP3 H159531 6.288 10.165 8.727 1.0932 0.2760 -2.6897 1636TIP3 H259532 6.312 10.020 8.766 -0.5524 0.6772 0.1153 1637TIP3 OH259533 6.193 0.678 9.828 0.0615 0.5213 -0.7501 1637TIP3 H159534 6.229 0.757 9.789 1.7063 -0.4571 -1.3195 1637TIP3 H259535 6.237 0.671 9.913 1.1884 -0.6071 -1.3882 1638TIP3 OH259536 0.787 9.601 9.354 0.1308 -0.7650 -0.0148 1638TIP3 H159537 0.711 9.546 9.370 0.5655 -2.5405 -3.1866 1638TIP3 H259538 0.857 9.561 9.405 -0.5265 -0.3906 1.2299 1639TIP3 OH259539 8.272 7.100 10.592 -0.1864 -0.0631 0.0577 1639TIP3 H159540 8.226 7.104 10.509 0.1188 1.1389 -0.0627 1639TIP3 H259541 8.203 7.103 10.658 -0.3622 0.2023 -0.1395 1640TIP3 OH259542 10.634 10.151 13.646 0.0750 -0.2277 -0.1200 1640TIP3 H159543 10.674 10.232 13.615 0.4202 0.1906 1.3492 1640TIP3 H259544 10.686 10.082 13.604 1.8661 0.3104 1.0691 1641TIP3 OH259545 4.031 6.133 13.439 -0.2569 -0.3658 -0.6429 1641TIP3 H159546 4.045 6.040 13.456 0.3741 -0.2068 -0.2343 1641TIP3 H259547 4.120 6.170 13.436 -0.5143 0.6387 1.6693 1642TIP3 OH259548 10.263 0.867 11.599 0.1258 0.4759 0.5470 1642TIP3 H159549 10.211 0.860 11.679 -0.2638 -0.0068 0.2614 1642TIP3 H259550 10.205 0.911 11.537 0.7111 1.5718 0.7588 1643TIP3 OH259551 7.105 1.149 11.165 0.0357 -0.2005 0.0076 1643TIP3 H159552 7.138 1.235 11.189 -0.1736 -0.1862 0.2536 1643TIP3 H259553 7.098 1.102 11.248 0.4037 -0.5465 -0.1530 1644TIP3 OH259554 6.010 8.965 11.443 0.1031 0.5883 -0.2234 1644TIP3 H159555 6.040 8.877 11.424 0.9072 1.0608 -1.2160 1644TIP3 H259556 6.089 9.015 11.463 0.0327 1.7910 -2.6427 1645TIP3 OH259557 11.014 1.875 11.794 -0.0539 -0.7996 -0.1958 1645TIP3 H159558 11.003 1.927 11.874 -0.2746 -2.3725 0.8515 1645TIP3 H259559 10.990 1.786 11.821 0.2867 -1.4386 -1.9221 1646TIP3 OH259560 6.641 9.462 6.686 0.0928 0.1088 0.1344 1646TIP3 H159561 6.737 9.464 6.686 0.1663 -0.8647 1.8621 1646TIP3 H259562 6.615 9.549 6.655 1.5297 0.3304 -0.5087 1647TIP3 OH259563 0.360 0.096 11.663 -0.0963 0.2917 0.0404 1647TIP3 H159564 0.361 0.187 11.635 -2.3237 0.0143 -1.1607 1647TIP3 H259565 0.280 0.060 11.625 1.1735 -2.4230 -0.2614 1648TIP3 OH259566 6.460 9.459 9.784 0.0283 0.1645 0.4705 1648TIP3 H159567 6.397 9.531 9.787 -0.8817 -0.5381 -0.8268 1648TIP3 H259568 6.409 9.382 9.809 0.4239 -0.3768 -0.3476 1649TIP3 OH259569 6.718 0.647 14.256 0.6407 -0.5437 -0.3518 1649TIP3 H159570 6.802 0.630 14.299 -0.5748 -1.0090 2.0210 1649TIP3 H259571 6.722 0.739 14.230 0.9853 0.1699 2.0508 1650TIP3 OH259572 9.064 9.654 7.687 0.0120 -0.7421 0.4360 1650TIP3 H159573 9.060 9.696 7.773 0.9105 -1.6369 0.9289 1650TIP3 H259574 9.043 9.562 7.703 0.2779 -0.9423 -0.2804 1651TIP3 OH259575 9.344 9.902 7.005 -0.2115 -0.4161 -0.4476 1651TIP3 H159576 9.368 9.824 7.055 -0.1368 0.2661 0.6048 1651TIP3 H259577 9.395 9.973 7.045 -1.2610 0.4131 -0.5221 1652TIP3 OH259578 9.466 1.956 10.790 -0.3173 0.8223 0.8182 1652TIP3 H159579 9.491 1.972 10.881 0.4368 2.6564 0.3244 1652TIP3 H259580 9.481 1.862 10.778 1.7586 0.9366 1.9620 1653TIP3 OH259581 2.346 8.953 13.655 -0.3409 0.3761 0.1408 1653TIP3 H159582 2.423 8.898 13.644 -0.7863 0.0279 -1.6379 1653TIP3 H259583 2.381 9.040 13.674 0.4970 0.2440 -0.7421 1654TIP3 OH259584 7.097 11.012 9.537 -0.4349 0.2653 -0.2988 1654TIP3 H159585 7.078 11.105 9.535 0.8159 0.5281 -1.2070 1654TIP3 H259586 7.113 10.993 9.630 -0.2571 1.0521 -0.1597 1655TIP3 OH259587 2.751 1.518 9.670 0.1272 0.1377 -1.1936 1655TIP3 H159588 2.811 1.457 9.713 -0.8090 -0.1933 -0.3194 1655TIP3 H259589 2.807 1.590 9.640 0.8608 0.2016 0.2697 1656TIP3 OH259590 0.224 10.643 10.377 -0.1176 -0.9552 -0.0513 1656TIP3 H159591 0.195 10.731 10.399 -0.2928 -1.4386 1.7746 1656TIP3 H259592 0.206 10.635 10.283 0.7469 1.2350 -0.4533 1657TIP3 OH259593 3.399 10.774 11.325 0.5750 0.2353 0.5669 1657TIP3 H159594 3.376 10.797 11.235 0.7823 -0.5206 0.3137 1657TIP3 H259595 3.317 10.741 11.362 0.5679 0.2295 0.5470 1658TIP3 OH259596 4.314 6.385 13.285 0.0416 0.1309 0.6704 1658TIP3 H159597 4.277 6.456 13.338 0.1316 1.3821 -0.8843 1658TIP3 H259598 4.405 6.380 13.312 0.5017 1.8414 -0.4213 1659TIP3 OH259599 10.244 3.438 7.949 0.1504 0.7142 -0.2379 1659TIP3 H159600 10.313 3.400 7.895 2.0180 3.0500 0.3698 1659TIP3 H259601 10.165 3.389 7.924 2.2894 -3.7193 0.7264 1660TIP3 OH259602 9.946 10.167 9.508 0.8717 -0.3088 -0.2668 1660TIP3 H159603 9.986 10.170 9.421 -0.0187 1.6917 -0.6459 1660TIP3 H259604 9.901 10.082 9.511 0.6198 -0.2579 -1.8762 1661TIP3 OH259605 9.937 9.734 9.367 0.1268 0.1873 0.6432 1661TIP3 H159606 10.026 9.766 9.383 0.5662 -1.0156 0.7529 1661TIP3 H259607 9.931 9.729 9.271 1.2812 -2.5033 0.6233 1662TIP3 OH259608 0.475 2.483 9.932 0.7455 -0.3449 0.2267 1662TIP3 H159609 0.430 2.540 9.994 1.7145 2.2720 -1.2599 1662TIP3 H259610 0.513 2.413 9.985 -0.4306 0.4497 2.2042 1663TIP3 OH259611 8.914 3.048 9.534 -0.3886 0.1726 0.4624 1663TIP3 H159612 8.927 2.972 9.478 -4.7389 0.5438 -1.4115 1663TIP3 H259613 8.969 3.117 9.496 -0.3000 -0.6461 -0.9238 1664TIP3 OH259614 4.507 9.009 10.222 -0.3254 -0.4851 -0.8010 1664TIP3 H159615 4.413 8.999 10.237 -1.0041 3.7096 -1.0779 1664TIP3 H259616 4.522 8.966 10.139 -2.0753 -0.9436 -0.9316 1665TIP3 OH259617 9.981 9.997 11.976 -0.4083 0.3453 -0.0471 1665TIP3 H159618 10.014 10.086 11.968 -0.1908 0.2531 -0.1754 1665TIP3 H259619 9.907 10.004 12.037 -0.3080 0.5893 0.0453 1666TIP3 OH259620 3.085 7.195 9.066 0.3289 -0.4255 -0.1013 1666TIP3 H159621 3.128 7.138 9.129 -1.6152 -0.4113 1.3149 1666TIP3 H259622 3.032 7.135 9.012 0.0403 -0.1806 -0.0899 1667TIP3 OH259623 5.373 6.560 10.984 0.3521 -0.3428 0.0406 1667TIP3 H159624 5.417 6.552 10.899 2.2000 -1.0741 0.9903 1667TIP3 H259625 5.363 6.654 10.997 1.8913 -0.1234 -0.1487 1668TIP3 OH259626 0.267 10.255 13.249 0.0513 0.0445 -0.0820 1668TIP3 H159627 0.357 10.280 13.270 -0.3373 -0.2040 2.1468 1668TIP3 H259628 0.213 10.315 13.300 -1.0403 -0.2684 -0.8322 1669TIP3 OH259629 3.294 2.448 9.996 0.3993 0.4845 0.1348 1669TIP3 H159630 3.279 2.400 9.915 0.2008 2.9151 -1.3699 1669TIP3 H259631 3.207 2.454 10.036 0.4698 -0.5843 0.4795 1670TIP3 OH259632 8.538 10.622 13.974 -0.5520 -0.3526 -0.1846 1670TIP3 H159633 8.580 10.651 13.893 -0.1225 -1.0639 -0.2244 1670TIP3 H259634 8.465 10.566 13.945 0.4568 -1.7771 -0.0885 1671TIP3 OH259635 8.046 0.493 11.832 0.2323 0.1603 0.1852 1671TIP3 H159636 8.015 0.413 11.874 1.2087 -0.8423 -0.9046 1671TIP3 H259637 8.067 0.466 11.742 -2.1701 2.2767 -1.1309 1672TIP3 OH259638 7.429 2.801 13.620 0.1236 -0.6083 -0.4336 1672TIP3 H159639 7.419 2.713 13.584 2.8656 -0.6900 -1.2097 1672TIP3 H259640 7.523 2.816 13.621 -0.1536 1.5645 1.6075 1673TIP3 OH259641 9.869 11.364 10.556 -0.9969 -0.0401 0.4487 1673TIP3 H159642 9.800 11.428 10.570 0.4436 2.1713 -1.5845 1673TIP3 H259643 9.833 11.303 10.491 -1.0946 1.1288 -0.6454 1674TIP3 OH259644 0.131 1.596 11.027 0.4250 -0.2336 0.3438 1674TIP3 H159645 0.139 1.507 11.062 -2.3274 -0.9359 -0.6249 1674TIP3 H259646 0.056 1.592 10.968 -2.3592 3.5567 3.1337 1675TIP3 OH259647 4.657 1.633 13.346 0.1795 -0.4942 0.3678 1675TIP3 H159648 4.742 1.659 13.380 0.3590 1.0964 -1.1390 1675TIP3 H259649 4.597 1.700 13.380 0.0595 0.0677 -0.9144 1676TIP3 OH259650 3.438 6.139 11.306 0.0150 0.3070 -0.1309 1676TIP3 H159651 3.361 6.084 11.292 -0.5909 1.4144 -1.3105 1676TIP3 H259652 3.511 6.085 11.273 -0.6110 0.2956 -1.5746 1677TIP3 OH259653 10.054 8.557 11.454 0.3463 -0.5269 0.0991 1677TIP3 H159654 9.989 8.624 11.431 0.8065 0.1599 0.7478 1677TIP3 H259655 10.042 8.543 11.548 1.4967 0.0253 0.3454 1678TIP3 OH259656 0.592 6.926 11.729 -0.2251 0.0123 0.1742 1678TIP3 H159657 0.553 6.883 11.653 -0.8956 -0.1732 0.6085 1678TIP3 H259658 0.660 6.983 11.693 2.3575 -3.0803 -0.3017 1679TIP3 OH259659 11.134 6.893 14.832 -0.3180 0.5368 0.0035 1679TIP3 H159660 11.051 6.915 14.874 0.4849 -3.0059 4.1709 1679TIP3 H259661 11.121 6.805 14.797 2.0181 -1.0083 2.5794 1680TIP3 OH259662 7.223 4.268 14.802 -0.2129 0.2909 0.0846 1680TIP3 H159663 7.251 4.256 14.711 -3.0381 -0.4411 -0.8002 1680TIP3 H259664 7.199 4.361 14.807 0.1996 0.3945 0.1739 1681TIP3 OH259665 1.215 8.091 9.817 -0.5327 -0.1797 -0.1843 1681TIP3 H159666 1.251 8.113 9.731 -0.3730 1.0362 0.1762 1681TIP3 H259667 1.175 8.172 9.848 -1.4297 -0.8519 0.4886 1682TIP3 OH259668 0.275 8.291 9.453 0.0003 -0.2607 -0.1885 1682TIP3 H159669 0.205 8.274 9.515 1.5972 -0.9044 1.5354 1682TIP3 H259670 0.333 8.215 9.460 0.2144 -0.4107 -2.5816 1683TIP3 OH259671 1.014 7.958 13.046 0.1299 -0.4884 0.5454 1683TIP3 H159672 1.027 8.053 13.039 -1.4962 -0.3181 -0.9263 1683TIP3 H259673 1.018 7.926 12.956 -2.7855 -1.2590 0.5877 1684TIP3 OH259674 3.125 7.808 14.552 0.1153 0.3966 -0.1345 1684TIP3 H159675 3.129 7.893 14.596 -0.8714 0.1396 0.4769 1684TIP3 H259676 3.139 7.828 14.460 -0.2785 1.2468 -0.0236 1685TIP3 OH259677 2.923 0.061 11.357 0.4168 -0.3939 0.3124 1685TIP3 H159678 2.901 -0.014 11.412 2.5732 -0.7787 0.7683 1685TIP3 H259679 2.904 0.137 11.411 0.6303 -0.7058 0.8406 1686TIP3 OH259680 6.484 4.417 10.236 -0.3342 -0.0907 -0.4684 1686TIP3 H159681 6.411 4.469 10.268 0.7932 1.4349 -0.2960 1686TIP3 H259682 6.518 4.373 10.314 0.2952 0.9518 -0.1357 1687TIP3 OH259683 4.736 1.707 7.106 -0.0969 -0.0361 -0.7613 1687TIP3 H159684 4.648 1.734 7.133 0.0910 0.7152 -0.8736 1687TIP3 H259685 4.787 1.788 7.106 1.3048 -0.7774 1.9037 1688TIP3 OH259686 7.393 4.920 12.559 -0.4049 -0.4305 -0.7930 1688TIP3 H159687 7.425 4.844 12.511 -0.8412 -0.9298 -0.3094 1688TIP3 H259688 7.301 4.901 12.577 -1.1297 1.1789 -2.5277 1689TIP3 OH259689 8.989 8.782 10.874 -0.6484 0.0809 -0.5921 1689TIP3 H159690 8.951 8.765 10.960 -4.2729 -0.9489 -2.1930 1689TIP3 H259691 9.010 8.696 10.840 1.4615 0.5301 -0.5220 1690TIP3 OH259692 9.512 3.063 8.073 -0.1627 -0.4595 0.4274 1690TIP3 H159693 9.505 3.037 8.165 0.7449 0.4249 0.7576 1690TIP3 H259694 9.577 3.002 8.037 -0.0648 -0.4131 0.5234 1691TIP3 OH259695 11.081 1.697 7.848 0.9711 0.3654 -0.1757 1691TIP3 H159696 11.018 1.750 7.799 -0.4345 -1.2193 -0.1823 1691TIP3 H259697 11.093 1.618 7.794 0.5918 -0.7106 1.2580 1692TIP3 OH259698 9.507 11.112 12.994 0.4918 -0.0048 0.0976 1692TIP3 H159699 9.464 11.029 13.016 -2.1339 0.8694 -1.3763 1692TIP3 H259700 9.526 11.104 12.900 -0.4523 1.3025 -0.2310 1693TIP3 OH259701 9.737 0.160 10.495 -0.1768 0.1172 -0.2628 1693TIP3 H159702 9.706 0.077 10.458 -0.2847 1.2885 -3.0471 1693TIP3 H259703 9.660 0.216 10.494 0.6343 1.2826 -1.7829 1694TIP3 OH259704 1.727 7.481 9.016 -0.1051 -0.5178 -0.0409 1694TIP3 H159705 1.773 7.502 8.934 -0.1613 -0.1520 0.0217 1694TIP3 H259706 1.782 7.519 9.085 -0.6478 0.1913 0.0149 1695TIP3 OH259707 9.226 0.653 9.219 -0.5763 -0.8108 0.3599 1695TIP3 H159708 9.166 0.714 9.175 -1.8210 -2.9534 -1.1296 1695TIP3 H259709 9.188 0.642 9.307 -1.4616 -0.8908 -0.0191 1696TIP3 OH259710 7.017 0.896 8.992 0.3266 -0.1057 0.5135 1696TIP3 H159711 6.974 0.893 9.078 -2.2968 -4.0001 -0.6901 1696TIP3 H259712 6.952 0.937 8.935 0.5698 -0.8040 -0.2720 1697TIP3 OH259713 7.078 0.572 7.950 0.1920 -0.4073 -0.0634 1697TIP3 H159714 7.049 0.577 8.041 0.4795 1.8784 -0.0434 1697TIP3 H259715 7.172 0.589 7.954 -0.0346 1.1694 -0.8794 1698TIP3 OH259716 7.695 10.573 9.086 0.3809 -0.3837 0.0307 1698TIP3 H159717 7.742 10.504 9.134 0.3984 0.2045 0.8667 1698TIP3 H259718 7.603 10.561 9.111 0.0197 -1.5287 -1.5930 1699TIP3 OH259719 5.163 8.222 10.435 -0.1905 0.0224 0.0825 1699TIP3 H159720 5.112 8.248 10.359 -0.4803 0.8682 0.5523 1699TIP3 H259721 5.239 8.280 10.435 2.6464 -3.2503 -2.4531 1700TIP3 OH259722 10.505 0.253 11.703 0.0086 0.2846 -0.2030 1700TIP3 H159723 10.499 0.334 11.652 -0.0231 0.8686 0.7167 1700TIP3 H259724 10.421 0.245 11.747 0.1042 -0.1167 -0.0856 1701TIP3 OH259725 10.651 6.257 13.358 -0.3315 -0.4508 0.2583 1701TIP3 H159726 10.667 6.213 13.275 3.3685 1.4356 -0.2689 1701TIP3 H259727 10.630 6.347 13.334 -2.7473 -0.6468 1.3908 1702TIP3 OH259728 4.499 7.211 10.722 -0.3561 -0.4474 0.3425 1702TIP3 H159729 4.496 7.249 10.810 -1.1286 -1.5688 0.8250 1702TIP3 H259730 4.589 7.180 10.712 0.0360 0.6459 0.2909 1703TIP3 OH259731 9.882 10.187 11.139 0.2044 0.1310 0.4315 1703TIP3 H159732 9.813 10.137 11.183 0.6754 -1.0468 -0.1277 1703TIP3 H259733 9.841 10.218 11.058 0.5213 -1.2038 -0.2653 1704TIP3 OH259734 4.763 7.726 9.711 -0.5806 0.0695 0.0305 1704TIP3 H159735 4.668 7.729 9.723 -0.5772 0.6237 -0.0681 1704TIP3 H259736 4.799 7.731 9.799 -0.6123 1.6296 -0.0110 1705TIP3 OH259737 9.428 3.336 12.973 0.4084 -0.2991 -0.3790 1705TIP3 H159738 9.449 3.363 13.062 -0.2697 1.6342 -0.7427 1705TIP3 H259739 9.424 3.418 12.923 -0.9142 -1.1638 -1.8168 1706TIP3 OH259740 4.874 0.846 12.761 -0.1571 0.3297 1.0297 1706TIP3 H159741 4.910 0.866 12.674 -0.1966 -0.5998 0.7828 1706TIP3 H259742 4.916 0.909 12.820 -1.4230 2.1535 0.0936 1707TIP3 OH259743 9.699 9.544 7.485 0.1241 -0.1358 0.7625 1707TIP3 H159744 9.729 9.630 7.515 -3.1145 0.6948 1.9914 1707TIP3 H259745 9.671 9.559 7.395 0.9034 -0.2729 0.4928 1708TIP3 OH259746 5.060 5.861 14.473 0.1380 -0.0776 0.5489 1708TIP3 H159747 5.054 5.916 14.394 1.1282 1.3941 1.4497 1708TIP3 H259748 5.152 5.833 14.475 0.3170 0.5493 1.5804 1709TIP3 OH259749 5.265 5.302 8.714 0.5411 0.5356 -0.2591 1709TIP3 H159750 5.351 5.343 8.721 -0.5171 2.6000 2.0235 1709TIP3 H259751 5.276 5.216 8.753 1.0776 1.7599 2.4744 1710TIP3 OH259752 0.267 6.636 10.990 -0.4372 0.3320 0.1349 1710TIP3 H159753 0.181 6.632 11.031 0.0010 0.9888 1.1534 1710TIP3 H259754 0.329 6.625 11.062 0.3486 0.6639 -0.4725 1711TIP3 OH259755 10.592 6.988 10.809 -0.0844 -0.0311 0.2814 1711TIP3 H159756 10.544 6.911 10.839 2.1726 -0.0075 4.8300 1711TIP3 H259757 10.545 7.062 10.848 0.7781 0.4223 0.4721 1712TIP3 OH259758 4.669 0.536 12.802 -0.4839 0.3930 0.4249 1712TIP3 H159759 4.750 0.491 12.827 -0.4997 0.3091 0.3280 1712TIP3 H259760 4.691 0.629 12.808 -0.4207 0.3718 0.5293 1713TIP3 OH259761 6.174 9.886 11.584 -0.1487 0.2078 -0.3087 1713TIP3 H159762 6.134 9.866 11.499 -0.2438 -1.0671 0.0271 1713TIP3 H259763 6.212 9.803 11.614 -1.4846 0.2376 1.6324 1714TIP3 OH259764 3.865 0.994 10.792 0.2931 0.0712 0.2392 1714TIP3 H159765 3.868 0.951 10.707 0.2595 2.7342 -1.2095 1714TIP3 H259766 3.776 0.976 10.824 -0.0491 -0.0946 -0.7573 1715TIP3 OH259767 9.951 9.063 10.936 -0.6720 -0.4028 0.3533 1715TIP3 H159768 9.920 9.151 10.954 0.6751 0.0430 0.6664 1715TIP3 H259769 9.874 9.007 10.944 -1.8395 0.9084 -1.3235 1716TIP3 OH259770 1.638 1.598 10.276 0.2231 0.0227 0.1220 1716TIP3 H159771 1.687 1.662 10.328 -1.0717 1.3452 -0.2336 1716TIP3 H259772 1.566 1.572 10.333 -0.1527 0.0865 -0.3233 1717TIP3 OH259773 1.020 1.052 12.964 0.0451 0.0932 -0.2171 1717TIP3 H159774 0.957 0.981 12.952 0.2232 0.1302 -1.6057 1717TIP3 H259775 1.094 1.011 13.007 -0.2369 -0.3501 -0.1441 1718TIP3 OH259776 10.963 9.539 11.717 -0.5759 -0.0958 -0.4187 1718TIP3 H159777 11.038 9.585 11.678 -1.4968 0.6126 -1.4258 1718TIP3 H259778 10.922 9.494 11.643 0.2866 -2.6152 0.5324 1719TIP3 OH259779 2.893 0.131 8.255 -0.3100 -0.4898 -0.1850 1719TIP3 H159780 2.912 0.186 8.180 0.5869 0.2026 0.5233 1719TIP3 H259781 2.818 0.078 8.228 0.7876 -1.1981 -2.0334 1720TIP3 OH259782 1.581 5.893 13.306 -0.0313 0.4242 -0.1162 1720TIP3 H159783 1.571 5.812 13.256 0.7536 -0.3825 1.0040 1720TIP3 H259784 1.495 5.936 13.299 0.0895 0.4369 -2.2676 1721TIP3 OH259785 4.238 6.248 11.121 0.3787 -0.2912 -0.3907 1721TIP3 H159786 4.308 6.231 11.185 -1.2135 -2.0005 0.9852 1721TIP3 H259787 4.186 6.318 11.161 0.9406 0.5810 -1.1496 1722TIP3 OH259788 5.002 11.500 8.346 0.0954 -0.2053 -0.0316 1722TIP3 H159789 4.919 11.506 8.393 -0.8412 -1.3664 -1.4437 1722TIP3 H259790 4.981 11.530 8.257 2.1843 3.5409 0.5501 1723TIP3 OH259791 5.121 1.165 10.983 0.0553 -0.3416 0.2456 1723TIP3 H159792 5.042 1.115 10.963 1.0842 -2.1202 0.3274 1723TIP3 H259793 5.191 1.116 10.940 1.1764 0.9034 0.5830 1724TIP3 OH259794 9.528 9.696 8.514 0.2348 -0.2834 0.5264 1724TIP3 H159795 9.456 9.743 8.556 -0.6764 -2.1067 1.0974 1724TIP3 H259796 9.581 9.662 8.586 -0.2734 -1.8249 0.2189 1725TIP3 OH259797 9.987 8.085 14.389 -0.4624 0.4551 0.1516 1725TIP3 H159798 10.052 8.054 14.326 0.3589 2.9920 -0.3667 1725TIP3 H259799 9.925 8.135 14.337 -0.4769 1.5463 1.1779 1726TIP3 OH259800 1.622 6.952 12.412 -0.1701 0.1752 0.4586 1726TIP3 H159801 1.634 6.857 12.411 -2.9793 -0.2815 1.2750 1726TIP3 H259802 1.618 6.975 12.505 0.8724 1.1895 0.2771 1727TIP3 OH259803 2.731 5.811 10.424 0.1159 -0.2684 -0.3916 1727TIP3 H159804 2.682 5.769 10.494 -1.3313 0.1226 -1.1056 1727TIP3 H259805 2.801 5.750 10.402 -0.5128 -1.2121 0.1665 1728TIP3 OH259806 1.249 4.629 11.682 0.2135 0.0933 0.2104 1728TIP3 H159807 1.188 4.628 11.755 -0.5097 -1.3165 -0.3872 1728TIP3 H259808 1.336 4.626 11.723 -0.1949 -2.8115 1.0485 1729TIP3 OH259809 4.536 6.228 14.272 0.6943 -0.3172 -0.0450 1729TIP3 H159810 4.475 6.254 14.342 0.2601 -1.9872 0.2613 1729TIP3 H259811 4.508 6.278 14.196 0.6931 0.9764 0.7796 1730TIP3 OH259812 3.807 3.994 10.621 0.0114 0.3450 -0.9653 1730TIP3 H159813 3.844 3.906 10.634 0.0848 0.4527 -0.4088 1730TIP3 H259814 3.880 4.046 10.588 0.2836 0.4742 -0.1883 1731TIP3 OH259815 9.219 0.918 10.668 0.2071 -0.1902 0.1063 1731TIP3 H159816 9.189 0.867 10.742 -1.5057 0.4453 -0.0876 1731TIP3 H259817 9.216 0.857 10.594 -2.3413 0.2077 -0.2297 1732TIP3 OH259818 7.391 6.437 14.680 -0.0958 -0.0659 -0.2996 1732TIP3 H159819 7.485 6.448 14.697 -0.5509 1.2262 1.6535 1732TIP3 H259820 7.376 6.484 14.598 1.3354 -2.3315 -1.9770 1733TIP3 OH259821 6.435 2.015 10.037 -0.0873 0.7948 0.0156 1733TIP3 H159822 6.411 1.997 9.946 -0.8634 0.5646 0.2574 1733TIP3 H259823 6.438 1.929 10.079 -0.3801 0.9516 0.3630 1734TIP3 OH259824 9.598 8.023 9.985 0.4731 -0.2346 -0.2628 1734TIP3 H159825 9.601 8.011 10.080 0.3088 0.9093 -0.0978 1734TIP3 H259826 9.524 7.969 9.956 0.0441 0.0102 0.3625 1735TIP3 OH259827 6.904 5.593 14.093 -0.2922 -0.5939 -0.1608 1735TIP3 H159828 6.971 5.562 14.153 0.5719 -1.1643 -1.3910 1735TIP3 H259829 6.838 5.523 14.091 0.7250 -1.5685 -1.4716 1736TIP3 OH259830 6.430 6.762 9.700 -0.1876 -0.1653 -0.3654 1736TIP3 H159831 6.378 6.753 9.620 0.2708 -0.3499 -0.6425 1736TIP3 H259832 6.388 6.703 9.762 -0.5672 0.0073 -0.4542 1737TIP3 OH259833 2.838 0.301 9.697 -0.0042 -0.2506 -0.2421 1737TIP3 H159834 2.910 0.321 9.756 -0.5840 2.7660 -0.3576 1737TIP3 H259835 2.759 0.330 9.744 -1.0309 -2.2404 -0.6419 1738TIP3 OH259836 2.598 9.072 14.344 -0.7447 0.1740 0.4329 1738TIP3 H159837 2.624 8.992 14.391 0.7474 0.7777 0.6768 1738TIP3 H259838 2.671 9.090 14.285 -0.5790 1.9406 1.1363 1739TIP3 OH259839 9.759 9.340 8.027 -0.2876 0.0805 0.2800 1739TIP3 H159840 9.843 9.331 8.072 -0.2157 -0.8163 -0.0189 1739TIP3 H259841 9.695 9.347 8.098 0.0623 1.2441 0.5127 1740TIP3 OH259842 1.647 10.349 8.579 0.2595 0.1153 -0.5120 1740TIP3 H159843 1.623 10.392 8.497 -0.2630 1.0116 0.0867 1740TIP3 H259844 1.656 10.421 8.642 1.8355 -0.4523 -0.0554 1741TIP3 OH259845 1.843 6.910 9.319 0.3841 -0.1978 0.0647 1741TIP3 H159846 1.909 6.918 9.251 -1.3055 -0.5932 -1.7298 1741TIP3 H259847 1.859 6.984 9.378 1.2550 0.8019 -1.3769 1742TIP3 OH259848 7.008 4.803 8.706 -0.5569 -0.0067 -0.1319 1742TIP3 H159849 6.981 4.718 8.740 0.6399 -0.1239 0.5776 1742TIP3 H259850 7.017 4.858 8.784 2.1097 -0.2424 -0.1875 1743TIP3 OH259851 6.412 10.368 7.487 0.0851 0.0337 0.1472 1743TIP3 H159852 6.432 10.388 7.395 -0.9883 0.9829 0.0975 1743TIP3 H259853 6.496 10.376 7.532 0.3099 1.3991 -0.4583 1744TIP3 OH259854 7.895 10.739 14.186 0.1990 -0.7924 0.0264 1744TIP3 H159855 7.937 10.763 14.103 -1.1695 0.7704 -0.2663 1744TIP3 H259856 7.842 10.662 14.164 0.6233 -0.9950 -0.2982 1745TIP3 OH259857 9.685 4.700 12.047 0.2090 0.0492 0.1607 1745TIP3 H159858 9.755 4.746 12.094 -0.2841 0.9992 -0.0184 1745TIP3 H259859 9.714 4.609 12.045 1.7045 0.5133 -0.3993 1746TIP3 OH259860 9.885 6.930 10.638 -0.3600 0.2412 -0.3704 1746TIP3 H159861 9.873 7.025 10.637 1.0064 0.4603 0.4983 1746TIP3 H259862 9.800 6.895 10.613 -0.8296 1.6964 -0.9279 1747TIP3 OH259863 2.914 1.734 9.731 0.1655 -0.6702 -0.1502 1747TIP3 H159864 2.854 1.809 9.729 -0.5023 -1.2070 -1.7309 1747TIP3 H259865 3.000 1.773 9.748 -0.2211 0.4202 -0.5865 1748TIP3 OH259866 3.157 6.392 8.714 0.1414 -0.4814 0.0459 1748TIP3 H159867 3.198 6.314 8.751 0.4542 0.0726 0.8939 1748TIP3 H259868 3.097 6.358 8.647 0.1668 -1.4546 0.4975 1749TIP3 OH259869 2.068 1.553 8.004 -0.1657 -0.2435 -0.2867 1749TIP3 H159870 2.034 1.472 7.967 2.2299 -0.5170 -2.1480 1749TIP3 H259871 2.053 1.619 7.937 2.8169 -0.4122 -1.2686 1750TIP3 OH259872 8.438 7.767 10.876 0.2260 -0.3641 -0.2410 1750TIP3 H159873 8.469 7.841 10.824 0.5028 -0.8767 -0.8107 1750TIP3 H259874 8.513 7.740 10.928 0.3528 -0.7331 -0.6088 1751TIP3 OH259875 4.112 2.348 13.979 0.5286 0.2915 0.4227 1751TIP3 H159876 4.173 2.339 13.906 0.2432 2.0796 -0.0770 1751TIP3 H259877 4.059 2.268 13.976 -1.1779 1.3562 -3.0039 1752TIP3 OH259878 0.464 4.180 13.410 0.1875 0.6855 0.3585 1752TIP3 H159879 0.478 4.087 13.428 -0.2016 0.6513 0.4825 1752TIP3 H259880 0.464 4.185 13.314 -0.2993 0.4786 0.3442 1753TIP3 OH259881 11.423 0.001 13.470 -0.7517 0.5429 0.2048 1753TIP3 H159882 11.484 0.056 13.519 -0.6899 0.5889 0.0784 1753TIP3 H259883 11.349 0.058 13.450 -1.5243 0.0878 1.6233 1754TIP3 OH259884 5.342 8.823 9.847 -0.5067 0.6185 -0.4929 1754TIP3 H159885 5.280 8.877 9.895 0.5963 1.5032 -0.0272 1754TIP3 H259886 5.422 8.875 9.844 0.1914 -0.4589 -1.1546 1755TIP3 OH259887 0.055 3.711 8.884 0.2395 -0.1259 0.9538 1755TIP3 H159888 0.058 3.806 8.885 0.2047 -0.1149 0.4580 1755TIP3 H259889 0.147 3.684 8.888 0.2872 -0.0568 0.3798 1756TIP3 OH259890 6.995 4.838 13.820 0.2354 0.4967 0.3934 1756TIP3 H159891 6.912 4.879 13.796 0.6865 1.7544 0.8895 1756TIP3 H259892 6.976 4.790 13.900 -0.2216 -0.0051 -0.0066 1757TIP3 OH259893 0.770 3.147 7.851 -0.0226 0.1513 -0.2431 1757TIP3 H159894 0.723 3.065 7.838 1.8785 -0.7162 -2.5153 1757TIP3 H259895 0.842 3.124 7.910 2.2170 -0.6923 -3.0979 1758TIP3 OH259896 7.863 5.021 10.000 -0.5981 0.5534 0.4512 1758TIP3 H159897 7.784 4.972 10.022 -1.0204 0.6681 -0.7352 1758TIP3 H259898 7.927 4.993 10.065 -1.2889 -0.3840 0.7549 1759TIP3 OH259899 5.307 5.165 9.850 -0.1225 -0.2092 -0.0504 1759TIP3 H159900 5.400 5.182 9.864 -0.2425 0.6321 -0.1940 1759TIP3 H259901 5.276 5.243 9.804 -0.7561 -0.7825 -0.6049 1760TIP3 OH259902 5.508 6.417 8.420 -0.0907 -0.0731 -0.1685 1760TIP3 H159903 5.544 6.498 8.384 1.4288 -1.0855 -1.0116 1760TIP3 H259904 5.477 6.369 8.344 -2.0911 0.1601 0.4168 1761TIP3 OH259905 6.517 3.147 7.997 0.4889 -0.1941 -0.3955 1761TIP3 H159906 6.447 3.094 7.959 0.9145 -0.4721 -0.8062 1761TIP3 H259907 6.473 3.200 8.063 0.0104 -0.8916 -0.1357 1762TIP3 OH259908 8.709 4.670 7.738 -0.6206 -0.2937 -0.5221 1762TIP3 H159909 8.729 4.734 7.669 0.1923 -0.8198 -0.7811 1762TIP3 H259910 8.627 4.702 7.776 0.0593 1.2321 -0.2518 1763TIP3 OH259911 6.107 6.924 12.562 -0.1026 0.7476 -0.0110 1763TIP3 H159912 6.129 6.901 12.471 -0.9718 -0.7775 0.1352 1763TIP3 H259913 6.024 6.880 12.579 0.8334 -0.3724 2.0343 1764TIP3 OH259914 10.546 7.023 10.116 -0.1719 -0.4746 0.0238 1764TIP3 H159915 10.512 7.076 10.189 -1.6017 -0.3266 -0.7134 1764TIP3 H259916 10.468 6.984 10.077 0.7646 -2.2959 -0.1129 1765TIP3 OH259917 4.017 3.652 8.235 -0.4894 -0.0933 0.0869 1765TIP3 H159918 4.040 3.732 8.282 -1.7221 -0.1626 0.8652 1765TIP3 H259919 4.101 3.614 8.209 0.3295 -0.6054 3.1631 1766TIP3 OH259920 1.595 1.059 13.760 0.0068 0.1274 -0.1005 1766TIP3 H159921 1.560 0.975 13.732 -4.1044 1.4603 0.3787 1766TIP3 H259922 1.656 1.037 13.830 0.6469 -2.4872 -1.3370 1767TIP3 OH259923 9.380 6.090 12.941 0.3862 0.4481 0.1096 1767TIP3 H159924 9.311 6.153 12.919 1.9858 2.2119 -0.2221 1767TIP3 H259925 9.386 6.094 13.036 -0.9045 -0.8087 0.2638 1768TIP3 OH259926 2.226 1.788 13.906 0.7037 0.2748 0.1795 1768TIP3 H159927 2.278 1.721 13.951 1.1905 1.2576 1.1363 1768TIP3 H259928 2.281 1.816 13.833 0.7035 -0.0187 0.0636 1769TIP3 OH259929 9.670 10.608 8.088 0.4035 0.1080 0.4533 1769TIP3 H159930 9.733 10.588 8.019 0.2857 -1.4609 0.7538 1769TIP3 H259931 9.585 10.607 8.045 0.4730 1.0539 0.2742 1770TIP3 OH259932 8.356 8.628 14.693 -0.1693 -0.6502 -0.1844 1770TIP3 H159933 8.383 8.659 14.606 -1.6299 0.2313 -0.3749 1770TIP3 H259934 8.295 8.556 14.675 1.3701 -2.1101 0.2071 1771TIP3 OH259935 8.019 7.873 10.732 -0.1732 -0.1948 0.5657 1771TIP3 H159936 8.045 7.913 10.815 -1.6662 -1.1555 1.5397 1771TIP3 H259937 8.097 7.826 10.703 0.3858 0.1965 1.3950 1772TIP3 OH259938 2.657 7.543 11.254 -0.1111 0.0299 -0.3210 1772TIP3 H159939 2.659 7.559 11.160 -0.8403 -0.7257 -0.4781 1772TIP3 H259940 2.625 7.625 11.292 0.6746 0.5069 -0.6835 1773TIP3 OH259941 10.272 10.820 9.774 0.1625 0.2897 0.2957 1773TIP3 H159942 10.338 10.887 9.794 1.9293 -1.1701 -0.3151 1773TIP3 H259943 10.196 10.869 9.744 0.8459 2.0795 1.3090 1774TIP3 OH259944 10.559 4.003 9.115 0.3107 -0.1587 -0.7300 1774TIP3 H159945 10.498 4.061 9.161 0.0337 -1.3105 0.4097 1774TIP3 H259946 10.554 3.920 9.162 1.0590 -0.9795 -2.0199 1775TIP3 OH259947 6.171 4.447 11.034 -0.4539 0.1918 -0.0176 1775TIP3 H159948 6.165 4.543 11.030 1.4660 0.3629 0.5926 1775TIP3 H259949 6.253 4.430 11.080 -0.6406 -1.7645 -0.3526 1776TIP3 OH259950 5.246 11.111 8.556 -0.3165 -0.2540 0.2392 1776TIP3 H159951 5.160 11.149 8.570 -0.0941 0.6425 -0.6868 1776TIP3 H259952 5.261 11.055 8.632 -1.4429 0.0760 0.7152 1777TIP3 OH259953 9.646 10.630 12.618 -0.5267 -0.2519 0.3946 1777TIP3 H159954 9.644 10.575 12.696 -0.5135 -1.1190 -0.1994 1777TIP3 H259955 9.661 10.719 12.651 1.3065 -0.8389 1.2739 1778TIP3 OH259956 7.911 11.192 9.271 0.6590 -0.7828 -0.2296 1778TIP3 H159957 7.911 11.097 9.278 -0.6190 -0.7515 0.6176 1778TIP3 H259958 7.937 11.223 9.358 -1.3591 -0.3924 0.2975 1779TIP3 OH259959 5.785 1.034 8.662 0.0925 -0.1178 0.0720 1779TIP3 H159960 5.779 1.118 8.708 2.7844 -0.8117 1.9203 1779TIP3 H259961 5.879 1.024 8.644 -0.3833 -1.9785 -1.6375 1780TIP3 OH259962 9.842 0.160 8.880 0.0004 0.2524 -0.1626 1780TIP3 H159963 9.779 0.151 8.952 -0.0615 -0.1004 -0.2614 1780TIP3 H259964 9.823 0.247 8.843 -1.2386 -0.3182 -0.9412 1781TIP3 OH259965 11.496 4.630 12.606 -0.0598 0.2755 0.1673 1781TIP3 H159966 11.574 4.680 12.631 -1.5276 2.4600 0.6555 1781TIP3 H259967 11.437 4.638 12.681 -1.8846 1.2064 -1.2693 1782TIP3 OH259968 10.326 3.683 11.940 -0.1557 -0.1308 -0.2169 1782TIP3 H159969 10.250 3.730 11.907 -0.7873 0.5557 2.0154 1782TIP3 H259970 10.397 3.746 11.937 -0.7510 0.7057 1.7642 1783TIP3 OH259971 4.303 7.829 11.102 0.0630 -0.0976 -0.2379 1783TIP3 H159972 4.224 7.793 11.142 -0.0392 -0.8405 -1.0899 1783TIP3 H259973 4.369 7.825 11.172 -0.5181 0.1088 0.3372 1784TIP3 OH259974 2.082 3.104 12.372 -0.1862 -0.1627 -0.1335 1784TIP3 H159975 2.076 3.010 12.392 0.5282 -0.4796 -1.3312 1784TIP3 H259976 2.175 3.124 12.381 -0.4754 0.7133 1.2196 1785TIP3 OH259977 5.669 3.927 8.301 0.3366 0.3564 0.1001 1785TIP3 H159978 5.702 4.016 8.314 1.0035 0.3051 -1.0832 1785TIP3 H259979 5.710 3.898 8.219 -0.8596 -0.5815 -0.1894 1786TIP3 OH259980 8.822 0.946 8.822 0.0433 -0.2364 -0.0540 1786TIP3 H159981 8.783 1.003 8.755 1.1580 1.8923 1.0003 1786TIP3 H259982 8.754 0.938 8.889 0.3791 1.1813 0.4959 1787TIP3 OH259983 10.665 3.295 15.021 0.7123 0.4370 -0.4904 1787TIP3 H159984 10.745 3.242 15.017 1.0703 0.9074 0.1624 1787TIP3 H259985 10.600 3.239 15.064 1.5040 0.9837 1.5711 1788TIP3 OH259986 8.787 8.272 11.568 -0.8900 0.0967 0.1966 1788TIP3 H159987 8.861 8.277 11.508 -0.6919 -0.4475 0.3936 1788TIP3 H259988 8.759 8.364 11.580 2.4322 0.9357 3.4343 1789TIP3 OH259989 5.153 7.391 12.940 -0.3150 0.2597 -0.0372 1789TIP3 H159990 5.232 7.414 12.892 -0.3171 -1.6692 -1.0787 1789TIP3 H259991 5.170 7.303 12.975 -1.8199 -0.0259 0.0816 1790TIP3 OH259992 6.949 2.711 13.364 -0.4825 0.1555 -0.0750 1790TIP3 H159993 6.860 2.746 13.358 -0.2620 0.7513 0.0344 1790TIP3 H259994 6.958 2.683 13.455 -1.6513 -2.9542 -0.7951 1791TIP3 OH259995 7.494 11.558 9.220 0.0616 0.2695 -0.4923 1791TIP3 H159996 7.559 11.488 9.225 0.1729 0.3433 -0.8827 1791TIP3 H259997 7.544 11.635 9.194 -0.1275 0.4078 -0.4458 1792TIP3 OH259998 4.225 2.122 7.708 0.3801 0.3653 0.4810 1792TIP3 H159999 4.200 2.077 7.789 0.0661 1.2743 0.8989 1792TIP3 H260000 4.242 2.051 7.646 -0.4110 -0.3267 1.0300 1793TIP3 OH260001 11.585 8.553 10.827 -0.2982 -0.5359 -0.2896 1793TIP3 H160002 11.513 8.584 10.881 -0.1107 -0.6131 0.0091 1793TIP3 H260003 11.543 8.518 10.749 -0.5654 -0.3312 -0.2401 1794TIP3 OH260004 11.101 1.130 8.743 -0.0083 -0.9296 0.0501 1794TIP3 H160005 11.124 1.066 8.675 -2.4329 -1.8128 -0.0616 1794TIP3 H260006 11.009 1.111 8.762 0.2314 0.1942 2.6418 1795TIP3 OH260007 10.010 0.212 9.174 0.4658 0.1213 -0.1376 1795TIP3 H160008 9.938 0.227 9.235 -0.6061 1.1056 -1.5672 1795TIP3 H260009 10.045 0.126 9.199 -1.4564 -0.5814 0.3653 1796TIP3 OH260010 3.801 0.387 8.894 0.5923 0.1824 0.4052 1796TIP3 H160011 3.881 0.369 8.944 0.7158 -0.0847 0.1113 1796TIP3 H260012 3.808 0.480 8.871 0.1017 0.5467 1.6565 1797TIP3 OH260013 9.329 10.861 13.474 -0.0490 0.0904 0.2983 1797TIP3 H160014 9.401 10.894 13.528 0.7183 0.6670 -1.0400 1797TIP3 H260015 9.263 10.931 13.476 0.4395 0.5772 -0.3729 1798TIP3 OH260016 10.459 2.823 10.869 -0.3406 0.5822 -0.3460 1798TIP3 H160017 10.465 2.907 10.915 0.6450 0.1052 0.4344 1798TIP3 H260018 10.374 2.787 10.896 -0.4186 0.9766 -0.0582 1799TIP3 OH260019 9.020 11.511 9.670 0.1275 0.4487 0.3601 1799TIP3 H160020 8.941 11.465 9.697 -0.9156 0.7359 -1.9450 1799TIP3 H260021 9.092 11.453 9.694 -0.9874 -1.2244 -0.1782 1800TIP3 OH260022 3.635 8.587 12.739 -0.2471 -0.4547 0.2893 1800TIP3 H160023 3.598 8.550 12.659 -1.6728 2.4117 -0.4991 1800TIP3 H260024 3.699 8.521 12.768 0.7003 -1.4221 -3.4319 1801TIP3 OH260025 2.122 4.308 13.581 -0.3328 -0.2798 0.2764 1801TIP3 H160026 2.182 4.248 13.626 -3.4492 -2.3782 2.0413 1801TIP3 H260027 2.067 4.251 13.527 0.3263 1.7424 -2.7775 1802TIP3 OH260028 6.764 11.529 9.844 -0.0838 0.0727 -0.0121 1802TIP3 H160029 6.690 11.586 9.822 -0.1167 -0.1320 -0.4268 1802TIP3 H260030 6.733 11.478 9.919 -0.1485 0.4095 0.1926 1803TIP3 OH260031 7.899 3.214 7.250 -0.0238 0.5374 -0.3347 1803TIP3 H160032 7.986 3.243 7.221 0.1348 -0.2103 -0.6509 1803TIP3 H260033 7.862 3.171 7.172 -1.6098 2.8210 -0.9279 1804TIP3 OH260034 7.422 3.366 9.073 0.1197 0.0089 -0.2781 1804TIP3 H160035 7.510 3.377 9.036 0.2545 0.4973 0.1748 1804TIP3 H260036 7.410 3.272 9.080 1.0910 -0.0506 0.7918 1805TIP3 OH260037 2.307 7.347 11.717 -0.4040 0.3191 0.2830 1805TIP3 H160038 2.270 7.400 11.789 0.7894 -0.1596 1.2784 1805TIP3 H260039 2.357 7.410 11.665 1.2387 0.1995 1.6162 1806TIP3 OH260040 2.083 7.593 12.430 0.5144 0.5621 0.3800 1806TIP3 H160041 2.096 7.687 12.444 -1.6597 1.1048 -0.8303 1806TIP3 H260042 2.036 7.587 12.347 0.2717 -1.5791 0.6179 1807TIP3 OH260043 7.572 6.011 14.403 -0.0225 0.3618 -0.6156 1807TIP3 H160044 7.647 6.027 14.460 -1.2066 -1.6205 1.7011 1807TIP3 H260045 7.511 6.082 14.422 -0.1445 0.0596 0.1490 1808TIP3 OH260046 0.819 8.042 15.354 -0.5105 -0.2604 -0.1532 1808TIP3 H160047 0.791 8.122 15.310 1.0688 0.7651 0.5927 1808TIP3 H260048 0.910 8.031 15.328 -0.9922 -2.4833 -1.1220 1809TIP3 OH260049 1.111 9.510 10.697 0.6515 -0.4129 0.3254 1809TIP3 H160050 1.176 9.538 10.761 1.1859 0.7040 -0.6699 1809TIP3 H260051 1.161 9.459 10.633 0.4438 -0.1129 -0.0845 1810TIP3 OH260052 11.552 9.523 10.380 -0.2437 0.5162 0.0112 1810TIP3 H160053 11.566 9.484 10.466 -1.5677 0.2690 0.1301 1810TIP3 H260054 11.538 9.449 10.321 -1.4440 0.7343 -0.0061 1811TIP3 OH260055 1.311 1.884 11.953 -0.0273 0.4887 0.8267 1811TIP3 H160056 1.232 1.841 11.920 0.4786 0.7321 -0.7940 1811TIP3 H260057 1.329 1.953 11.889 1.3771 0.5762 1.2857 1812TIP3 OH260058 0.184 7.100 13.216 -0.5306 -0.4784 -0.1413 1812TIP3 H160059 0.194 7.185 13.259 -0.9623 0.2049 -1.3244 1812TIP3 H260060 0.117 7.055 13.267 -2.7754 1.2473 -1.3763 1813TIP3 OH260061 2.724 7.724 11.853 0.1040 0.0794 0.6347 1813TIP3 H160062 2.631 7.705 11.840 0.4559 -1.0188 -0.5675 1813TIP3 H260063 2.726 7.799 11.911 -1.5085 -1.6846 3.1647 1814TIP3 OH260064 7.740 6.566 9.959 0.0270 0.2690 -0.5717 1814TIP3 H160065 7.730 6.654 9.996 -1.3638 0.0939 -0.4624 1814TIP3 H260066 7.732 6.507 10.034 1.3446 0.0510 -0.5899 1815TIP3 OH260067 7.869 8.594 11.346 0.3542 0.7005 -0.2465 1815TIP3 H160068 7.919 8.576 11.426 2.3620 2.4830 -1.0114 1815TIP3 H260069 7.791 8.640 11.376 0.5560 0.4228 0.7560 1816TIP3 OH260070 4.045 5.192 11.314 0.0095 -0.1004 -0.3579 1816TIP3 H160071 3.953 5.164 11.313 0.1240 -0.4741 -0.4792 1816TIP3 H260072 4.057 5.237 11.230 -0.3249 0.8132 0.0729 1817TIP3 OH260073 5.947 1.662 8.931 -0.1592 -0.3748 0.0285 1817TIP3 H160074 5.860 1.628 8.908 -0.0663 -0.8963 0.4136 1817TIP3 H260075 5.942 1.676 9.026 0.2368 -0.5890 0.0819 1818TIP3 OH260076 10.978 3.706 9.946 0.8314 -0.3229 -0.7724 1818TIP3 H160077 10.954 3.621 9.908 -0.5122 -0.1190 -0.4088 1818TIP3 H260078 11.055 3.733 9.895 -0.7391 -0.1674 -3.2500 1819TIP3 OH260079 9.583 4.299 13.102 -0.0125 -0.5863 0.0845 1819TIP3 H160080 9.493 4.271 13.086 -0.8071 1.6994 0.2161 1819TIP3 H260081 9.599 4.278 13.194 -1.4691 1.5415 0.8885 1820TIP3 OH260082 3.280 9.196 7.757 0.3872 0.0523 0.2586 1820TIP3 H160083 3.375 9.195 7.770 0.3262 -0.6810 0.6896 1820TIP3 H260084 3.268 9.233 7.669 0.9008 3.3275 1.4405 1821TIP3 OH260085 10.665 4.185 14.075 -0.0925 0.8367 0.1004 1821TIP3 H160086 10.673 4.212 13.983 1.6457 1.1292 0.3018 1821TIP3 H260087 10.739 4.127 14.090 -1.8420 -1.4319 0.6364 1822TIP3 OH260088 6.340 7.829 11.716 0.4265 -0.4095 0.1730 1822TIP3 H160089 6.260 7.855 11.669 -0.8053 -1.4669 1.6020 1822TIP3 H260090 6.396 7.792 11.648 -0.8170 -0.7981 -0.6830 1823TIP3 OH260091 7.516 6.049 12.384 0.1470 0.0474 -0.9314 1823TIP3 H160092 7.510 6.145 12.387 -0.5550 0.0032 -0.5502 1823TIP3 H260093 7.561 6.026 12.466 -0.6361 0.0030 -0.4980 1824TIP3 OH260094 7.184 11.222 11.285 0.1437 -0.6420 1.0642 1824TIP3 H160095 7.259 11.218 11.345 0.8523 0.2469 0.2795 1824TIP3 H260096 7.165 11.316 11.277 0.9465 -0.6002 -1.1168 1825TIP3 OH260097 2.151 1.048 12.530 -0.1912 -0.1890 -0.3709 1825TIP3 H160098 2.056 1.045 12.534 -0.1501 -0.0933 1.8852 1825TIP3 H260099 2.174 1.137 12.556 0.5278 -0.3613 -0.3785 1826TIP3 OH260100 1.360 0.907 12.856 0.1367 0.5832 0.0659 1826TIP3 H160101 1.455 0.893 12.854 0.1045 0.4196 -0.3041 1826TIP3 H260102 1.349 0.996 12.821 -0.0247 -0.3184 -2.3506 1827TIP3 OH260103 0.677 0.770 7.951 -0.2878 0.0800 -0.9704 1827TIP3 H160104 0.707 0.854 7.988 -0.4264 -0.3739 0.2117 1827TIP3 H260105 0.748 0.743 7.893 0.4190 0.3276 -0.2495 1828TIP3 OH260106 3.068 0.798 14.141 -0.1347 0.6613 0.6138 1828TIP3 H160107 3.080 0.741 14.065 -0.3405 -0.7227 1.5961 1828TIP3 H260108 3.051 0.884 14.103 -2.8558 -0.4737 -0.9763 1829TIP3 OH260109 6.090 11.361 12.095 0.0916 0.2403 -0.0686 1829TIP3 H160110 5.999 11.336 12.107 -0.2510 1.8097 0.8572 1829TIP3 H260111 6.132 11.340 12.178 0.6055 -0.5044 -0.5020 1830TIP3 OH260112 10.611 0.005 9.854 0.1463 0.2088 0.0117 1830TIP3 H160113 10.697 0.044 9.872 0.3347 -0.4984 0.6728 1830TIP3 H260114 10.552 0.080 9.849 0.6387 0.6401 0.5097 1831TIP3 OH260115 9.000 10.517 8.070 -0.3342 0.4101 0.2190 1831TIP3 H160116 9.017 10.591 8.129 2.6600 0.9032 -1.1041 1831TIP3 H260117 9.005 10.554 7.982 -0.1908 -1.0981 -0.4414 1832TIP3 OH260118 10.572 11.433 8.364 0.2899 -0.2992 -0.6105 1832TIP3 H160119 10.489 11.467 8.399 1.0846 0.3203 0.7296 1832TIP3 H260120 10.560 11.338 8.362 -0.1652 -0.2720 0.3491 1833TIP3 OH260121 7.733 4.742 10.845 -0.0710 -0.3555 -0.0937 1833TIP3 H160122 7.660 4.710 10.899 0.3395 -0.5588 0.3527 1833TIP3 H260123 7.733 4.685 10.769 1.0067 -1.8306 0.9577 1834TIP3 OH260124 2.547 1.902 13.489 -0.0838 -0.0445 -0.3307 1834TIP3 H160125 2.604 1.949 13.428 -0.1405 1.1219 0.4796 1834TIP3 H260126 2.605 1.874 13.559 -0.4244 0.8599 0.3328 1835TIP3 OH260127 6.577 2.162 12.112 -0.9419 -0.1580 -0.2131 1835TIP3 H160128 6.537 2.212 12.184 -0.2483 -0.4209 0.3732 1835TIP3 H260129 6.546 2.072 12.126 -1.3677 -0.0839 -0.6627 1836TIP3 OH260130 3.303 8.160 9.124 -0.5089 0.1763 -0.2241 1836TIP3 H160131 3.306 8.111 9.206 0.3091 -1.0719 -0.9700 1836TIP3 H260132 3.242 8.232 9.141 -2.4569 -1.5956 0.6350 1837TIP3 OH260133 2.058 10.396 9.358 0.5953 -0.1047 0.0247 1837TIP3 H160134 2.102 10.321 9.318 1.0239 0.2961 -0.2632 1837TIP3 H260135 1.973 10.400 9.315 0.9916 0.2325 -0.7524 1838TIP3 OH260136 2.737 1.705 14.221 0.2414 0.6156 -0.1246 1838TIP3 H160137 2.716 1.763 14.294 -0.6647 1.2341 -0.8458 1838TIP3 H260138 2.652 1.674 14.189 0.7217 -1.7656 0.7208 1839TIP3 OH260139 8.236 2.018 10.070 0.2025 0.3936 0.5888 1839TIP3 H160140 8.182 2.070 10.130 1.2196 -0.7151 2.5748 1839TIP3 H260141 8.173 1.970 10.017 -0.7400 1.1127 1.0262 1840TIP3 OH260142 0.630 11.095 9.267 -0.1294 0.0977 0.2021 1840TIP3 H160143 0.570 11.147 9.214 -0.0700 -0.3886 -0.3511 1840TIP3 H260144 0.599 11.106 9.357 -1.5005 -0.7496 -0.1443 1841TIP3 OH260145 6.302 5.990 9.354 -0.1320 -0.3505 -0.2612 1841TIP3 H160146 6.225 5.998 9.410 0.1798 -0.1126 0.1486 1841TIP3 H260147 6.271 6.011 9.267 -0.5911 -0.5477 -0.1510 1842TIP3 OH260148 0.833 3.612 7.578 0.3468 0.3209 0.1192 1842TIP3 H160149 0.913 3.574 7.615 0.9415 1.9710 0.6042 1842TIP3 H260150 0.843 3.603 7.484 -0.0860 -1.7604 0.2144 1843TIP3 OH260151 4.534 8.930 13.546 0.1112 -0.4961 0.2988 1843TIP3 H160152 4.591 9.007 13.542 0.0677 -0.3081 2.3101 1843TIP3 H260153 4.586 8.863 13.591 -1.2963 -0.1975 2.5351 1844TIP3 OH260154 8.228 9.621 11.913 0.1954 -0.2747 0.0527 1844TIP3 H160155 8.268 9.708 11.903 -1.0565 0.2783 -0.3544 1844TIP3 H260156 8.227 9.585 11.825 0.8932 -0.8100 0.2505 1845TIP3 OH260157 8.602 10.531 8.808 0.3519 0.3082 -0.6619 1845TIP3 H160158 8.640 10.485 8.883 -1.1120 0.0435 -0.0565 1845TIP3 H260159 8.581 10.461 8.745 0.8278 0.4517 -0.9860 1846TIP3 OH260160 4.351 4.753 9.324 -0.1312 0.1792 -0.2784 1846TIP3 H160161 4.357 4.661 9.299 0.8076 -0.1045 0.9273 1846TIP3 H260162 4.281 4.788 9.268 0.9032 -0.7398 -2.2621 1847TIP3 OH260163 2.452 9.668 9.415 0.7563 -0.2215 -0.1178 1847TIP3 H160164 2.507 9.643 9.489 0.7498 1.4317 0.4937 1847TIP3 H260165 2.387 9.598 9.408 -0.4566 0.4983 2.7136 1848TIP3 OH260166 10.960 2.090 11.613 -0.1004 -0.3603 0.1745 1848TIP3 H160167 11.032 2.069 11.554 0.1115 -0.4755 0.4718 1848TIP3 H260168 10.977 2.038 11.691 -0.3037 -0.1034 0.3908 1849TIP3 OH260169 7.211 11.262 7.900 0.2168 0.1669 -0.2867 1849TIP3 H160170 7.134 11.245 7.846 1.3718 -0.8243 -1.7069 1849TIP3 H260171 7.177 11.270 7.989 -1.6063 0.5886 -0.9782 1850TIP3 OH260172 5.187 0.055 12.995 -0.1417 0.0469 -0.2095 1850TIP3 H160173 5.240 0.066 12.916 1.0606 0.4552 0.6284 1850TIP3 H260174 5.178 -0.040 13.005 1.0040 -0.0599 -0.0152 1851TIP3 OH260175 5.670 4.891 10.052 -0.1313 -0.1732 0.1254 1851TIP3 H160176 5.760 4.920 10.060 0.1192 -1.0532 0.6104 1851TIP3 H260177 5.644 4.867 10.141 0.3727 -3.3456 -0.4718 1852TIP3 OH260178 2.892 1.298 14.395 0.4116 0.0801 0.5802 1852TIP3 H160179 2.797 1.299 14.413 0.4614 0.4920 0.8323 1852TIP3 H260180 2.932 1.307 14.482 0.7317 -2.5459 0.7882 1853TIP3 OH260181 1.392 3.473 15.168 -0.0113 0.3890 0.5931 1853TIP3 H160182 1.469 3.417 15.170 -0.2652 0.0545 1.8391 1853TIP3 H260183 1.414 3.545 15.228 0.0160 1.2494 -0.4135 1854TIP3 OH260184 7.561 10.460 10.697 0.2820 -0.4552 0.6463 1854TIP3 H160185 7.543 10.386 10.640 0.5643 0.9580 -1.3574 1854TIP3 H260186 7.610 10.521 10.643 1.3289 0.6029 2.6723 1855TIP3 OH260187 0.732 6.027 12.774 -0.4449 0.4787 0.0602 1855TIP3 H160188 0.721 5.943 12.729 -0.0192 0.2371 0.3993 1855TIP3 H260189 0.794 6.075 12.720 -0.1750 0.3111 0.2178 1856TIP3 OH260190 10.290 0.304 10.734 -0.0063 0.4684 0.1801 1856TIP3 H160191 10.204 0.265 10.716 -0.1985 1.3442 -0.9046 1856TIP3 H260192 10.290 0.317 10.829 -0.9324 0.1369 0.2425 1857TIP3 OH260193 5.995 9.657 12.290 0.5028 -0.1816 0.5178 1857TIP3 H160194 6.014 9.683 12.381 0.9529 -0.3230 0.4643 1857TIP3 H260195 5.910 9.614 12.295 0.4129 0.0277 0.8352 1858TIP3 OH260196 0.354 10.664 8.567 0.1424 -0.0099 0.8714 1858TIP3 H160197 0.376 10.573 8.586 3.9404 0.3276 -1.0321 1858TIP3 H260198 0.347 10.668 8.472 -0.1268 1.6688 0.9334 1859TIP3 OH260199 1.820 3.163 12.734 0.8052 -0.2165 -0.6026 1859TIP3 H160200 1.866 3.229 12.683 -0.6365 0.6333 -0.8555 1859TIP3 H260201 1.793 3.098 12.669 2.3429 -1.1853 -0.3362 1860TIP3 OH260202 10.522 3.741 8.677 -0.1332 -0.7688 -0.0122 1860TIP3 H160203 10.447 3.757 8.734 1.0526 0.0218 1.4053 1860TIP3 H260204 10.512 3.650 8.649 -0.0516 -1.6784 2.6295 1861TIP3 OH260205 2.042 5.893 9.125 0.5222 -0.0578 0.3840 1861TIP3 H160206 2.104 5.853 9.065 2.0259 1.3641 0.9178 1861TIP3 H260207 1.958 5.888 9.080 1.1828 -1.1694 -0.7733 1862TIP3 OH260208 6.544 7.889 14.967 0.8737 0.2897 0.2635 1862TIP3 H160209 6.543 7.820 14.901 4.6358 -0.5540 0.8660 1862TIP3 H260210 6.555 7.843 15.050 3.6245 1.4855 0.6625 1863TIP3 OH260211 4.337 2.968 11.614 -0.3566 0.7190 0.2361 1863TIP3 H160212 4.385 2.980 11.533 -0.6259 -0.9676 -0.2132 1863TIP3 H260213 4.404 2.950 11.680 -0.2196 0.9178 0.1518 1864TIP3 OH260214 7.886 1.843 9.186 -0.1108 -1.0354 -0.3418 1864TIP3 H160215 7.901 1.751 9.164 -1.9791 -1.7005 0.8689 1864TIP3 H260216 7.843 1.879 9.108 -0.3234 -1.4694 -0.4298 1865TIP3 OH260217 10.961 0.881 9.985 0.2273 -0.6081 0.3220 1865TIP3 H160218 11.006 0.876 10.069 -0.2624 -0.5880 0.5855 1865TIP3 H260219 11.024 0.925 9.927 -0.1869 1.2378 1.1931 1866TIP3 OH260220 6.712 4.310 10.789 -0.1638 -0.2340 0.5581 1866TIP3 H160221 6.804 4.336 10.787 -0.6769 1.7463 0.2474 1866TIP3 H260222 6.665 4.388 10.758 -1.7994 -1.8873 -1.3886 1867TIP3 OH260223 1.525 5.290 12.747 0.1360 -0.2290 0.3829 1867TIP3 H160224 1.576 5.337 12.813 -0.2955 0.8823 -0.0388 1867TIP3 H260225 1.434 5.308 12.770 -0.0446 -1.1501 0.4023 1868TIP3 OH260226 1.899 5.958 7.798 0.3330 -0.6155 0.3855 1868TIP3 H160227 1.963 6.024 7.771 -0.1525 -0.6101 -0.8070 1868TIP3 H260228 1.814 6.000 7.783 0.0211 -1.5239 -0.4439 1869TIP3 OH260229 0.657 3.996 12.167 -0.4636 -0.1767 0.9398 1869TIP3 H160230 0.736 3.941 12.161 -0.6869 -0.4382 0.4291 1869TIP3 H260231 0.584 3.935 12.152 -0.7984 -0.0346 1.9300 1870TIP3 OH260232 0.562 1.400 13.162 -0.0240 0.5257 0.3595 1870TIP3 H160233 0.556 1.320 13.110 -1.3755 -0.8876 2.5809 1870TIP3 H260234 0.623 1.379 13.233 0.4400 1.8482 0.3898 1871TIP3 OH260235 7.353 4.450 9.370 -0.2564 0.1101 0.3137 1871TIP3 H160236 7.268 4.412 9.392 -0.2887 0.3490 0.6049 1871TIP3 H260237 7.381 4.494 9.450 0.7122 -1.0212 0.6267 1872TIP3 OH260238 9.875 11.350 9.404 0.0075 -0.0614 -0.1742 1872TIP3 H160239 9.905 11.387 9.487 -0.2886 0.0211 -0.1035 1872TIP3 H260240 9.955 11.336 9.353 0.6842 -3.6620 1.5402 1873TIP3 OH260241 5.960 7.464 10.868 -0.8453 -0.0403 0.3372 1873TIP3 H160242 5.990 7.474 10.959 1.5086 2.3307 -0.5555 1873TIP3 H260243 5.911 7.544 10.850 -1.5623 -0.6340 -0.3986 1874TIP3 OH260244 2.002 1.965 13.819 0.3211 -0.5079 -0.3346 1874TIP3 H160245 2.063 1.899 13.786 -0.3811 -0.0044 -2.8579 1874TIP3 H260246 2.045 2.048 13.801 -0.0873 -0.2137 0.0419 1875TIP3 OH260247 7.700 4.477 8.330 -1.1742 0.1907 -0.7565 1875TIP3 H160248 7.748 4.557 8.349 -1.3428 0.0597 0.2921 1875TIP3 H260249 7.715 4.462 8.237 1.2170 -0.0878 -0.4117 1876TIP3 OH260250 3.643 5.856 9.976 -0.2442 0.2696 -0.2999 1876TIP3 H160251 3.664 5.771 10.013 0.6098 0.0618 -1.2073 1876TIP3 H260252 3.559 5.843 9.932 0.3875 -0.4437 -1.3763 1877TIP3 OH260253 1.277 9.477 11.170 -0.6715 0.2603 0.1412 1877TIP3 H160254 1.326 9.557 11.191 0.0672 0.4299 -2.0221 1877TIP3 H260255 1.190 9.508 11.145 -0.2456 0.4679 -1.1532 1878TIP3 OH260256 1.696 0.279 8.902 -1.1710 -0.3551 -0.4264 1878TIP3 H160257 1.617 0.297 8.851 -1.7568 0.8643 0.8416 1878TIP3 H260258 1.692 0.340 8.976 1.2780 0.1741 -0.6445 1879TIP3 OH260259 8.890 9.296 14.109 -0.2999 0.0006 -0.0489 1879TIP3 H160260 8.947 9.267 14.180 0.6282 -0.6286 -1.0087 1879TIP3 H260261 8.864 9.385 14.133 -0.7833 -0.5377 1.5235 1880TIP3 OH260262 4.251 4.306 14.318 0.1239 0.0560 0.5896 1880TIP3 H160263 4.245 4.386 14.370 -0.8283 0.7387 -0.5382 1880TIP3 H260264 4.175 4.309 14.261 0.6715 -1.1230 -0.2266 1881TIP3 OH260265 7.305 1.499 9.217 0.3312 0.0861 -0.4813 1881TIP3 H160266 7.374 1.434 9.232 -0.0367 -0.3610 -0.6832 1881TIP3 H260267 7.224 1.447 9.213 -0.0560 0.6334 0.0527 1882TIP3 OH260268 8.947 0.904 9.892 -1.0261 -0.2259 -0.4483 1882TIP3 H160269 8.955 1.000 9.889 -2.9822 -0.0405 -1.0500 1882TIP3 H260270 8.897 0.886 9.971 -0.1282 -0.8207 -0.0008 1883TIP3 OH260271 6.782 0.493 7.962 0.8427 0.2209 -0.2398 1883TIP3 H160272 6.856 0.447 7.921 0.5251 -0.1918 -0.3546 1883TIP3 H260273 6.802 0.491 8.055 0.7583 -0.2921 -0.2275 1884TIP3 OH260274 7.183 9.876 8.148 -0.0134 -0.0164 0.2526 1884TIP3 H160275 7.164 9.868 8.241 -0.8780 2.7740 0.4069 1884TIP3 H260276 7.177 9.970 8.130 3.4595 -0.0329 -1.9451 1885TIP3 OH260277 6.058 5.004 10.498 -0.3209 -0.5471 -0.4605 1885TIP3 H160278 6.004 5.036 10.426 -1.3094 -0.6753 0.2068 1885TIP3 H260279 6.037 4.911 10.505 -1.4077 -0.2259 0.9638 1886TIP3 OH260280 6.557 0.988 12.291 -0.4754 -0.2398 -0.0355 1886TIP3 H160281 6.583 0.946 12.373 0.4059 -0.1494 -0.2622 1886TIP3 H260282 6.637 0.993 12.239 -0.3710 2.2973 0.2269 1887TIP3 OH260283 7.878 3.173 9.132 -0.1682 -0.0694 -0.3485 1887TIP3 H160284 7.936 3.195 9.205 -0.1917 0.7349 -0.5635 1887TIP3 H260285 7.921 3.211 9.055 1.0660 -2.8732 -1.1729 1888TIP3 OH260286 0.609 3.325 14.273 0.6301 -0.0141 -0.1598 1888TIP3 H160287 0.616 3.418 14.294 -0.4393 -0.0432 0.3690 1888TIP3 H260288 0.697 3.291 14.287 1.1166 0.9676 -0.6622 1889TIP3 OH260289 2.382 7.726 13.513 -0.1360 -0.0030 -0.1447 1889TIP3 H160290 2.310 7.714 13.575 -1.3828 1.8290 -1.1261 1889TIP3 H260291 2.394 7.641 13.473 0.5670 -1.2013 2.4009 1890TIP3 OH260292 6.667 2.549 13.162 -0.1141 0.4452 0.5300 1890TIP3 H160293 6.686 2.568 13.254 -3.0724 1.3410 1.0615 1890TIP3 H260294 6.591 2.491 13.164 1.3605 -1.7589 -1.3763 1891TIP3 OH260295 2.091 2.690 8.455 0.0631 -0.1196 -0.2660 1891TIP3 H160296 2.165 2.746 8.431 -0.6705 0.8701 -0.2333 1891TIP3 H260297 2.132 2.607 8.481 1.0554 -0.3316 -2.2784 1892TIP3 OH260298 1.270 6.136 10.169 0.1178 0.3386 0.2147 1892TIP3 H160299 1.228 6.050 10.175 1.8134 -0.4424 2.0219 1892TIP3 H260300 1.208 6.195 10.211 0.6478 -0.7705 2.7578 1893TIP3 OH260301 2.353 11.548 9.668 -0.3825 0.2813 -0.0546 1893TIP3 H160302 2.403 11.616 9.623 -1.0022 0.7457 -0.0505 1893TIP3 H260303 2.263 11.560 9.637 -1.2824 2.0007 2.8943 1894TIP3 OH260304 0.242 3.460 12.213 0.3338 -0.0447 -0.0137 1894TIP3 H160305 0.219 3.373 12.245 1.2923 0.4024 2.0869 1894TIP3 H260306 0.260 3.510 12.293 1.8827 1.4712 -1.2572 1895TIP3 OH260307 1.161 2.025 8.838 -0.5527 0.0134 0.3255 1895TIP3 H160308 1.076 2.038 8.797 -0.3428 -0.5045 -0.2823 1895TIP3 H260309 1.140 2.000 8.928 -1.0544 -0.4289 0.0935 1896TIP3 OH260310 5.232 5.700 10.024 -0.2313 0.1559 -0.2470 1896TIP3 H160311 5.278 5.673 9.944 0.3003 -0.5085 0.2645 1896TIP3 H260312 5.218 5.618 10.071 -1.5984 0.4038 -0.1958 1897TIP3 OH260313 9.614 1.891 13.233 -0.2827 0.3723 0.0904 1897TIP3 H160314 9.645 1.801 13.242 3.8422 1.4740 -0.8397 1897TIP3 H260315 9.601 1.921 13.322 -3.7019 -1.5457 0.4202 1898TIP3 OH260316 4.815 4.252 9.132 0.6216 0.0941 0.9932 1898TIP3 H160317 4.787 4.263 9.223 -1.1666 -0.0761 0.4925 1898TIP3 H260318 4.751 4.301 9.081 1.9769 0.7417 -0.1633 1899TIP3 OH260319 9.631 6.696 11.064 -0.2578 -0.9457 0.2035 1899TIP3 H160320 9.544 6.735 11.075 -0.5993 -1.4520 -0.5912 1899TIP3 H260321 9.620 6.635 10.991 1.1471 0.1540 -0.9819 1900TIP3 OH260322 7.914 9.750 8.488 -0.1623 -0.1595 0.3153 1900TIP3 H160323 7.859 9.778 8.416 0.3572 -0.4061 -0.1865 1900TIP3 H260324 7.863 9.768 8.567 -0.9145 -0.3069 -0.1388 1901TIP3 OH260325 9.373 10.187 12.272 0.1276 0.2177 -0.0218 1901TIP3 H160326 9.307 10.224 12.214 0.2970 0.6420 0.0487 1901TIP3 H260327 9.423 10.127 12.217 1.6399 2.1585 -0.9185 1902TIP3 OH260328 3.137 8.872 14.946 0.6494 -0.2478 -0.0018 1902TIP3 H160329 3.158 8.892 15.037 1.0290 -0.5852 -0.0128 1902TIP3 H260330 3.078 8.796 14.952 -2.6705 2.1465 0.1682 1903TIP3 OH260331 0.807 10.547 11.214 0.8035 0.2726 -0.2105 1903TIP3 H160332 0.758 10.603 11.273 0.9545 2.0947 -1.7325 1903TIP3 H260333 0.826 10.469 11.266 -3.0675 -0.2827 0.6760 1904TIP3 OH260334 2.901 5.158 13.573 -0.3629 -0.9125 0.4896 1904TIP3 H160335 2.892 5.068 13.606 0.9808 -1.8924 -1.5999 1904TIP3 H260336 2.901 5.149 13.478 -2.2283 1.5755 0.1508 1905TIP3 OH260337 8.874 11.256 7.782 -0.1560 0.1116 -0.1013 1905TIP3 H160338 8.962 11.239 7.814 -0.1632 -0.9589 -0.6003 1905TIP3 H260339 8.887 11.307 7.702 -0.0527 0.9293 0.4218 1906TIP3 OH260340 8.979 7.677 12.734 -0.4041 0.0319 0.1765 1906TIP3 H160341 8.995 7.764 12.770 -1.1336 0.7113 -1.0537 1906TIP3 H260342 9.014 7.682 12.645 -1.0960 -0.6966 -0.1505 1907TIP3 OH260343 10.580 6.861 11.922 0.4563 -0.1324 -0.2174 1907TIP3 H160344 10.676 6.858 11.921 0.4786 0.4334 -0.2861 1907TIP3 H260345 10.560 6.951 11.947 -0.0664 0.0062 -1.1161 1908TIP3 OH260346 5.816 9.374 12.135 -0.0452 0.0383 -0.1989 1908TIP3 H160347 5.900 9.372 12.180 -0.7158 -1.3652 1.1011 1908TIP3 H260348 5.755 9.411 12.199 -0.9293 -1.5536 -0.0461 1909TIP3 OH260349 10.856 6.073 11.298 0.0133 0.2951 0.0286 1909TIP3 H160350 10.765 6.092 11.323 -0.4106 -0.0815 -1.1838 1909TIP3 H260351 10.908 6.122 11.362 -1.0231 -0.0049 1.1594 1910TIP3 OH260352 0.535 10.936 14.255 -0.2169 0.2147 0.1321 1910TIP3 H160353 0.629 10.939 14.268 -0.1980 1.7708 -0.2337 1910TIP3 H260354 0.522 10.877 14.181 0.5107 0.4693 -0.2004 1911TIP3 OH260355 3.049 4.600 10.487 0.4489 0.4484 0.3661 1911TIP3 H160356 3.024 4.646 10.407 -0.8188 0.1015 0.5406 1911TIP3 H260357 3.145 4.603 10.488 0.5475 -0.3407 -1.6582 1912TIP3 OH260358 6.766 7.505 8.783 -0.1420 -0.3252 -0.5039 1912TIP3 H160359 6.854 7.544 8.785 0.2937 -1.2737 -0.5560 1912TIP3 H260360 6.771 7.435 8.848 -0.6005 -0.9341 -1.1244 1913TIP3 OH260361 10.889 1.470 12.960 -0.4922 0.4363 -0.5768 1913TIP3 H160362 10.930 1.474 12.873 1.1771 0.5219 0.1689 1913TIP3 H260363 10.949 1.518 13.016 -1.3538 0.0477 0.7122 1914TIP3 OH260364 10.599 0.387 8.510 -0.5475 -0.0014 0.0696 1914TIP3 H160365 10.606 0.368 8.603 -0.1093 0.8415 0.2183 1914TIP3 H260366 10.516 0.433 8.501 -0.7711 -0.4162 -0.0209 1915TIP3 OH260367 9.420 11.407 10.241 -0.5682 0.0046 0.5404 1915TIP3 H160368 9.428 11.313 10.225 -0.1653 0.0503 0.4632 1915TIP3 H260369 9.354 11.414 10.311 -0.7932 -0.3161 0.3638 1916TIP3 OH260370 11.377 5.044 13.267 -0.7685 0.6434 0.4672 1916TIP3 H160371 11.334 4.962 13.292 1.0743 0.0434 1.9182 1916TIP3 H260372 11.427 5.022 13.189 -1.0063 0.6530 0.3095 1917TIP3 OH260373 10.237 5.149 8.753 0.1688 0.0760 0.3678 1917TIP3 H160374 10.207 5.166 8.664 -3.7036 -1.0107 1.2858 1917TIP3 H260375 10.227 5.233 8.798 1.2512 0.3927 0.0540 1918TIP3 OH260376 8.196 8.322 9.968 -0.2119 0.4134 -0.2920 1918TIP3 H160377 8.225 8.367 9.888 -0.1521 -0.1555 -0.5969 1918TIP3 H260378 8.163 8.237 9.937 2.1109 -0.8793 0.5096 1919TIP3 OH260379 8.730 9.214 11.853 -0.6777 0.2934 0.4527 1919TIP3 H160380 8.745 9.129 11.895 -0.3388 0.8216 1.4478 1919TIP3 H260381 8.635 9.228 11.860 -0.7333 0.0045 0.2870 1920TIP3 OH260382 7.499 0.853 10.264 -0.3284 -0.3540 -0.5620 1920TIP3 H160383 7.548 0.860 10.346 0.8870 0.2653 -1.3230 1920TIP3 H260384 7.521 0.766 10.231 -2.6918 -1.6130 0.8868 1921TIP3 OH260385 3.047 11.546 9.104 0.4560 -0.7311 0.7558 1921TIP3 H160386 2.983 11.487 9.065 -1.4987 1.6595 0.0544 1921TIP3 H260387 3.032 11.541 9.198 0.3309 -1.3479 0.7040 1922TIP3 OH260388 2.635 4.350 7.510 -0.1457 0.2036 0.0676 1922TIP3 H160389 2.723 4.386 7.497 0.3823 -0.7317 0.9184 1922TIP3 H260390 2.650 4.262 7.542 -1.4131 -0.2078 -0.4092 1923TIP3 OH260391 3.745 9.128 10.313 -0.3083 -0.1727 -0.2372 1923TIP3 H160392 3.751 9.047 10.364 0.2975 -1.1829 -1.8355 1923TIP3 H260393 3.690 9.186 10.366 -0.0535 -1.3126 1.3367 1924TIP3 OH260394 0.536 8.205 9.967 0.2990 0.0703 0.7282 1924TIP3 H160395 0.553 8.231 9.877 0.8051 -0.5322 0.6428 1924TIP3 H260396 0.471 8.135 9.959 0.3197 0.0394 0.8308 1925TIP3 OH260397 5.882 1.007 11.610 0.1938 0.5158 -0.0467 1925TIP3 H160398 5.870 1.095 11.644 1.1506 0.3741 0.7108 1925TIP3 H260399 5.809 0.994 11.549 -1.6907 0.7501 2.0236 1926TIP3 OH260400 8.732 1.263 8.475 -0.0033 -0.4795 -0.3527 1926TIP3 H160401 8.670 1.335 8.462 0.1213 -0.3271 -0.1213 1926TIP3 H260402 8.745 1.259 8.570 1.1293 0.1762 -0.4547 1927TIP3 OH260403 3.358 6.596 8.004 -0.0163 -0.0707 -0.2974 1927TIP3 H160404 3.426 6.548 7.956 0.4609 -0.2678 0.5590 1927TIP3 H260405 3.398 6.615 8.089 -0.9089 0.1197 0.0865 1928TIP3 OH260406 2.513 9.699 8.972 -0.0949 0.1938 0.0653 1928TIP3 H160407 2.578 9.682 9.040 0.0098 -0.8108 -0.2633 1928TIP3 H260408 2.487 9.612 8.942 -1.4839 0.5691 0.0833 1929TIP3 OH260409 7.578 8.812 9.540 -0.0835 -0.7298 -0.1417 1929TIP3 H160410 7.517 8.877 9.506 -0.4149 -1.0683 -0.2070 1929TIP3 H260411 7.523 8.747 9.583 0.2731 -0.7593 0.2774 1930TIP3 OH260412 5.715 9.706 12.619 0.3522 -0.1133 -0.1401 1930TIP3 H160413 5.679 9.787 12.583 1.7608 0.3323 -0.6066 1930TIP3 H260414 5.737 9.653 12.542 -1.3721 -1.3366 0.1696 1931TIP3 OH260415 1.175 2.941 7.622 -0.3728 -0.1665 -0.6581 1931TIP3 H160416 1.137 2.899 7.699 -0.0164 0.5927 -0.0592 1931TIP3 H260417 1.165 2.876 7.552 -4.2817 0.5654 -0.9917 1932TIP3 OH260418 5.238 2.217 7.435 -0.5006 0.1559 -0.0265 1932TIP3 H160419 5.285 2.137 7.409 -1.5091 -0.0530 -1.2911 1932TIP3 H260420 5.278 2.286 7.383 0.1770 0.4640 0.8619 1933TIP3 OH260421 10.065 4.251 8.654 -0.4649 -0.0153 0.7645 1933TIP3 H160422 10.001 4.293 8.595 1.4200 -1.3425 -2.4803 1933TIP3 H260423 10.044 4.158 8.648 -0.5776 -0.1482 2.7679 1934TIP3 OH260424 10.408 3.088 14.977 0.0476 0.0673 0.0714 1934TIP3 H160425 10.431 3.117 15.065 -0.9444 1.8677 -0.2237 1934TIP3 H260426 10.312 3.090 14.976 -0.0896 -2.5608 -0.2422 1935TIP3 OH260427 2.667 9.044 8.657 0.5051 -0.4891 0.1056 1935TIP3 H160428 2.759 9.034 8.681 0.4792 0.1374 0.4959 1935TIP3 H260429 2.653 9.139 8.654 -0.5990 -0.5280 1.9809 1936TIP3 OH260430 8.094 11.089 7.470 -0.1969 -0.4459 0.2582 1936TIP3 H160431 8.029 11.096 7.540 0.8365 -2.9747 1.5779 1936TIP3 H260432 8.165 11.148 7.496 0.5908 -2.0366 1.9101 1937TIP3 OH260433 1.950 4.017 9.045 0.1154 0.4199 -0.2506 1937TIP3 H160434 1.865 4.044 9.079 0.3284 -0.0372 0.7067 1937TIP3 H260435 2.013 4.063 9.100 0.4763 -0.8156 0.4129 1938TIP3 OH260436 6.224 2.969 9.422 -0.1681 -0.5177 -0.0496 1938TIP3 H160437 6.215 3.046 9.479 -2.8798 1.1324 -2.4258 1938TIP3 H260438 6.315 2.943 9.431 0.3425 1.6668 2.4531 1939TIP3 OH260439 4.517 3.777 13.932 0.5761 0.3895 0.0568 1939TIP3 H160440 4.583 3.760 13.999 1.0362 0.8202 -0.2771 1939TIP3 H260441 4.501 3.692 13.892 -0.2964 -0.0237 1.2376 1940TIP3 OH260442 7.388 10.458 12.223 0.4157 0.3048 0.7678 1940TIP3 H160443 7.323 10.450 12.292 0.4050 0.4989 0.7817 1940TIP3 H260444 7.386 10.551 12.199 -2.7933 -0.3679 -2.5601 1941TIP3 OH260445 2.191 5.450 10.955 0.1648 0.4914 -0.4313 1941TIP3 H160446 2.222 5.360 10.945 0.1510 0.4771 -0.3489 1941TIP3 H260447 2.131 5.446 11.030 0.1935 0.5766 -0.4044 1942TIP3 OH260448 1.486 8.037 14.732 -0.3103 -0.0072 0.0552 1942TIP3 H160449 1.423 8.106 14.716 0.2022 0.3366 -0.5191 1942TIP3 H260450 1.568 8.069 14.694 -0.1490 -1.0714 -0.5301 1943TIP3 OH260451 1.422 4.341 9.955 -0.1433 0.3202 0.6757 1943TIP3 H160452 1.378 4.425 9.968 1.2109 1.1692 0.0189 1943TIP3 H260453 1.488 4.337 10.024 -0.1792 -0.1817 0.6811 1944TIP3 OH260454 8.678 10.814 8.745 -0.2467 0.1894 -0.0357 1944TIP3 H160455 8.668 10.720 8.732 0.6907 0.2969 -1.6919 1944TIP3 H260456 8.602 10.839 8.798 -0.6560 -1.4310 0.1794 1945TIP3 OH260457 6.689 2.043 11.597 0.2580 0.5574 0.6957 1945TIP3 H160458 6.750 2.107 11.562 0.7987 -0.0080 0.5886 1945TIP3 H260459 6.664 2.077 11.683 -0.2220 1.3945 0.2370 1946TIP3 OH260460 8.617 1.851 13.482 0.3716 -0.1226 -0.0672 1946TIP3 H160461 8.576 1.866 13.397 -0.0781 -0.3041 0.1126 1946TIP3 H260462 8.708 1.879 13.471 0.4408 -0.5994 -0.7452 1947TIP3 OH260463 9.320 10.448 12.076 -0.0356 0.4749 0.7100 1947TIP3 H160464 9.346 10.485 12.160 1.7484 0.5040 0.1744 1947TIP3 H260465 9.317 10.522 12.016 0.0155 0.2579 0.4365 1948TIP3 OH260466 10.279 3.940 9.900 0.5856 0.6706 -0.5851 1948TIP3 H160467 10.221 3.997 9.950 0.9820 0.7666 -0.2257 1948TIP3 H260468 10.231 3.857 9.894 0.6373 0.5782 0.1822 1949TIP3 OH260469 2.926 4.132 12.284 0.6520 -0.7021 0.0013 1949TIP3 H160470 2.837 4.105 12.263 1.1013 -1.8043 -0.5414 1949TIP3 H260471 2.915 4.209 12.340 -0.6340 -0.8133 -0.0753 1950TIP3 OH260472 2.919 9.193 11.379 0.4257 0.7086 0.2967 1950TIP3 H160473 2.879 9.168 11.296 2.4583 -1.7293 -0.0587 1950TIP3 H260474 2.989 9.254 11.355 -0.0531 1.3201 0.4275 1951TIP3 OH260475 7.756 2.913 7.792 0.7825 0.2748 -0.2347 1951TIP3 H160476 7.738 2.839 7.850 1.5045 -0.5801 -1.0554 1951TIP3 H260477 7.736 2.880 7.704 1.2381 1.0114 -0.6235 1952TIP3 OH260478 4.208 4.850 12.641 0.8669 0.5506 -0.4923 1952TIP3 H160479 4.129 4.900 12.666 0.5090 1.0484 -2.4383 1952TIP3 H260480 4.182 4.803 12.562 1.8713 -1.1036 0.1156 1953TIP3 OH260481 2.442 11.466 13.064 -0.1010 -0.1963 -0.1766 1953TIP3 H160482 2.470 11.505 13.146 1.3424 -0.3122 -0.5908 1953TIP3 H260483 2.400 11.538 13.016 1.9808 0.7376 -0.6814 1954TIP3 OH260484 0.510 5.261 14.002 -0.0841 -0.0267 -0.0096 1954TIP3 H160485 0.586 5.205 13.989 0.7324 1.2263 -0.8072 1954TIP3 H260486 0.442 5.222 13.946 0.5078 -0.1558 -0.6491 1955TIP3 OH260487 10.059 1.165 10.610 0.2214 -0.2140 0.9485 1955TIP3 H160488 9.993 1.233 10.627 0.3209 -0.1539 1.0983 1955TIP3 H260489 10.008 1.085 10.598 0.0767 -0.0351 0.3442 1956TIP3 OH260490 8.954 3.115 8.269 -0.4392 -0.0509 0.3098 1956TIP3 H160491 8.892 3.081 8.205 -0.2667 0.6075 -0.2256 1956TIP3 H260492 9.035 3.129 8.220 -0.2175 0.1853 0.7319 1957TIP3 OH260493 6.606 8.692 10.363 0.1357 0.5935 -0.2078 1957TIP3 H160494 6.598 8.676 10.269 -1.0386 2.2453 -0.4298 1957TIP3 H260495 6.518 8.676 10.397 1.1041 -2.6455 1.1311 1958TIP3 OH260496 7.105 7.019 9.091 0.3524 -0.1641 0.0567 1958TIP3 H160497 7.143 6.931 9.090 1.0069 0.1118 0.1420 1958TIP3 H260498 7.175 7.075 9.126 0.0555 0.4380 -0.2995 1959TIP3 OH260499 0.903 2.155 9.023 0.2585 0.0720 -0.0247 1959TIP3 H160500 0.843 2.209 8.971 -0.3778 -1.3730 -0.8465 1959TIP3 H260501 0.855 2.139 9.105 -0.4077 -0.8695 -0.5789 1960TIP3 OH260502 8.387 2.657 7.837 -0.1921 -0.0510 -0.3339 1960TIP3 H160503 8.441 2.727 7.801 -0.0939 0.6488 1.0832 1960TIP3 H260504 8.433 2.577 7.813 0.1792 0.4138 -1.2025 1961TIP3 OH260505 5.019 9.298 7.802 -0.4004 0.4427 -0.7113 1961TIP3 H160506 4.963 9.342 7.739 -0.6028 1.5003 0.1770 1961TIP3 H260507 5.093 9.358 7.815 0.2552 -0.3230 -0.8640 1962TIP3 OH260508 0.918 4.884 13.198 0.1077 0.0738 0.0403 1962TIP3 H160509 0.909 4.923 13.285 2.0642 -1.8343 1.2127 1962TIP3 H260510 0.993 4.931 13.159 0.2638 -0.1619 0.0552 1963TIP3 OH260511 1.045 1.809 12.790 -0.2669 0.6060 -0.2215 1963TIP3 H160512 1.061 1.760 12.871 1.7540 1.0916 -0.2754 1963TIP3 H260513 1.131 1.816 12.749 -0.7993 2.7197 -1.0854 1964TIP3 OH260514 5.305 1.278 14.905 0.5354 -0.2321 -0.1002 1964TIP3 H160515 5.304 1.206 14.967 -1.4856 0.6349 0.9788 1964TIP3 H260516 5.391 1.273 14.864 1.2895 -1.8862 1.5236 1965TIP3 OH260517 7.997 10.290 11.102 0.4512 0.4844 -0.0300 1965TIP3 H160518 8.075 10.236 11.094 -0.5865 -0.9570 -0.9284 1965TIP3 H260519 7.924 10.228 11.105 -0.6083 1.7212 2.2720 1966TIP3 OH260520 6.300 5.968 11.615 -0.1874 0.7532 -0.2181 1966TIP3 H160521 6.271 6.052 11.579 0.4425 1.0224 -0.1176 1966TIP3 H260522 6.326 5.988 11.705 -0.3617 0.3785 -0.0824 1967TIP3 OH260523 2.353 7.452 12.222 0.6791 0.0404 0.5136 1967TIP3 H160524 2.443 7.476 12.202 -0.1039 4.5483 1.2800 1967TIP3 H260525 2.300 7.514 12.172 -1.9257 -0.9124 1.8903 1968TIP3 OH260526 5.166 5.209 11.491 0.0703 -0.3662 -0.4877 1968TIP3 H160527 5.139 5.169 11.409 -0.2695 1.0722 -1.1113 1968TIP3 H260528 5.240 5.157 11.521 0.4003 -0.7086 -1.8730 1969TIP3 OH260529 4.004 8.999 11.753 0.3926 0.7142 -0.3239 1969TIP3 H160530 3.957 8.933 11.804 -0.3684 -1.0491 -3.0913 1969TIP3 H260531 3.943 9.073 11.747 -0.6082 -0.1248 -0.8650 1970TIP3 OH260532 1.914 7.971 11.534 -0.5030 -0.8289 -0.5027 1970TIP3 H160533 1.856 7.895 11.535 1.7973 -2.7263 0.9222 1970TIP3 H260534 1.972 7.956 11.459 0.3463 -0.8325 0.1396 1971TIP3 OH260535 4.813 3.642 14.401 0.5776 -0.6681 0.2544 1971TIP3 H160536 4.855 3.728 14.401 1.5807 -1.1496 0.6866 1971TIP3 H260537 4.839 3.602 14.484 -0.2934 -1.1949 0.2869 1972TIP3 OH260538 4.535 1.569 10.342 -0.0600 -0.5097 -0.0579 1972TIP3 H160539 4.549 1.497 10.404 -0.9098 0.3925 1.2162 1972TIP3 H260540 4.578 1.539 10.262 0.9646 -1.7600 0.9076 1973TIP3 OH260541 9.625 4.324 7.107 -0.0907 -0.0524 -0.1141 1973TIP3 H160542 9.693 4.380 7.145 0.0431 -0.2176 -0.1105 1973TIP3 H260543 9.671 4.243 7.083 -0.0897 0.1998 -0.9931 1974TIP3 OH260544 8.186 2.505 15.098 -1.0274 -0.2386 -0.3992 1974TIP3 H160545 8.246 2.456 15.043 -0.9597 1.3810 -1.8523 1974TIP3 H260546 8.099 2.473 15.074 -0.9518 -0.0152 -0.9871 1975TIP3 OH260547 0.330 2.451 9.257 -0.2807 0.1610 0.7230 1975TIP3 H160548 0.406 2.393 9.255 0.2687 0.8746 -0.1001 1975TIP3 H260549 0.255 2.392 9.266 0.3123 -0.6112 0.7528 1976TIP3 OH260550 10.801 10.254 7.540 -0.4149 0.0254 -0.3215 1976TIP3 H160551 10.716 10.211 7.553 -0.5101 0.2166 -0.3085 1976TIP3 H260552 10.846 10.199 7.475 -0.1782 -0.5816 0.3519 1977TIP3 OH260553 8.252 8.393 8.083 0.3240 0.1718 0.1353 1977TIP3 H160554 8.326 8.452 8.070 0.3326 0.0945 -0.1788 1977TIP3 H260555 8.213 8.421 8.166 -0.0819 1.0545 -0.3462 1978TIP3 OH260556 3.007 2.852 8.052 0.2354 0.3506 -0.1335 1978TIP3 H160557 3.091 2.863 8.009 0.0925 1.0820 -0.2267 1978TIP3 H260558 3.013 2.905 8.131 0.2690 -0.4956 0.4433 1979TIP3 OH260559 1.447 5.728 11.943 0.0284 0.1234 0.5443 1979TIP3 H160560 1.480 5.817 11.953 0.5759 -0.2131 2.1684 1979TIP3 H260561 1.426 5.701 12.032 0.2991 -1.5218 0.1448 1980TIP3 OH260562 8.785 2.739 13.434 0.3901 0.1320 -0.2339 1980TIP3 H160563 8.774 2.659 13.485 2.4132 0.1227 0.2592 1980TIP3 H260564 8.714 2.737 13.370 -1.0577 -0.8146 1.3332 1981TIP3 OH260565 9.847 1.928 13.023 -0.2193 0.4404 0.2638 1981TIP3 H160566 9.856 2.021 13.006 0.3890 0.5565 1.1207 1981TIP3 H260567 9.768 1.921 13.077 -0.0802 0.5103 0.4816 1982TIP3 OH260568 1.306 10.507 9.498 0.0882 0.4198 0.3273 1982TIP3 H160569 1.334 10.501 9.590 -0.1255 -1.0352 0.3335 1982TIP3 H260570 1.248 10.583 9.495 1.2712 1.3809 1.0628 1983TIP3 OH260571 10.120 1.067 11.438 0.0199 0.0223 -0.2228 1983TIP3 H160572 10.042 1.123 11.441 0.4021 0.6165 -0.9639 1983TIP3 H260573 10.150 1.074 11.347 1.6035 0.7330 0.3253 1984TIP3 OH260574 11.351 4.712 14.065 -0.1503 0.3464 -0.6224 1984TIP3 H160575 11.305 4.672 14.139 -0.8923 0.5089 -0.9837 1984TIP3 H260576 11.392 4.790 14.102 0.1689 -0.0164 -0.2053 1985TIP3 OH260577 1.418 2.737 12.930 0.0196 -0.1636 -0.6285 1985TIP3 H160578 1.415 2.642 12.913 1.1617 -0.0716 -1.4094 1985TIP3 H260579 1.469 2.773 12.858 -1.5931 1.2573 -1.1424 1986TIP3 OH260580 3.812 7.726 7.750 -0.0995 0.1032 -0.0727 1986TIP3 H160581 3.736 7.776 7.780 -0.2568 0.1013 -0.4603 1986TIP3 H260582 3.835 7.670 7.825 -1.5423 -1.1517 -0.5263 1987TIP3 OH260583 4.506 1.567 12.620 -0.2676 -0.7505 -0.3645 1987TIP3 H160584 4.587 1.605 12.654 -0.1169 0.1955 -1.6930 1987TIP3 H260585 4.436 1.615 12.665 -0.0830 -0.4200 -0.4303 1988TIP3 OH260586 10.498 6.502 13.220 -0.0926 0.1711 -0.4311 1988TIP3 H160587 10.452 6.581 13.249 -0.0941 -0.9355 3.0736 1988TIP3 H260588 10.447 6.470 13.145 -1.6309 2.0600 -0.2545 1989TIP3 OH260589 11.059 9.702 8.754 -0.5891 0.5805 -0.0141 1989TIP3 H160590 11.040 9.752 8.834 0.4399 1.4506 -0.2976 1989TIP3 H260591 11.097 9.620 8.785 -1.5237 0.2960 0.4266 1990TIP3 OH260592 9.381 10.999 8.491 -0.2757 -0.0136 -0.1818 1990TIP3 H160593 9.442 10.998 8.565 1.8867 -0.1480 -1.8462 1990TIP3 H260594 9.303 10.954 8.524 0.1799 0.8251 2.3008 1991TIP3 OH260595 2.503 8.568 11.074 -0.3683 -0.0536 0.3537 1991TIP3 H160596 2.503 8.627 10.998 0.2200 1.7481 1.6974 1991TIP3 H260597 2.587 8.521 11.066 0.4544 1.2920 0.7117 1992TIP3 OH260598 8.506 4.411 12.377 -0.0638 -0.1968 0.0613 1992TIP3 H160599 8.552 4.493 12.359 -1.5899 0.6347 -0.2230 1992TIP3 H260600 8.415 4.437 12.394 -0.2739 -1.6825 1.5371 1993TIP3 OH260601 11.171 11.178 7.409 -0.3525 0.0984 -0.2222 1993TIP3 H160602 11.263 11.196 7.427 -0.2498 -0.5629 -0.0416 1993TIP3 H260603 11.171 11.092 7.365 -0.9723 -0.5307 0.9574 1994TIP3 OH260604 1.743 11.363 11.755 0.3289 -0.2660 -0.6822 1994TIP3 H160605 1.648 11.352 11.745 0.0156 -0.6078 1.8822 1994TIP3 H260606 1.772 11.281 11.794 1.3109 0.5497 0.3809 1995TIP3 OH260607 3.419 10.497 12.610 -0.0532 0.2891 -0.3014 1995TIP3 H160608 3.377 10.423 12.568 -2.7042 1.5641 -0.1047 1995TIP3 H260609 3.398 10.572 12.554 2.6235 0.9625 -0.5531 1996TIP3 OH260610 10.720 3.327 8.768 -0.2351 0.2982 0.0388 1996TIP3 H160611 10.672 3.270 8.708 -1.6240 1.6381 -0.1919 1996TIP3 H260612 10.711 3.415 8.729 1.7973 0.6952 0.3988 1997TIP3 OH260613 6.012 8.913 15.272 -0.1636 0.1996 -0.9147 1997TIP3 H160614 6.001 8.819 15.286 0.5314 0.0157 -1.5228 1997TIP3 H260615 6.026 8.921 15.177 0.7486 0.8011 -0.7482 1998TIP3 OH260616 4.428 3.279 12.631 -0.2391 -0.1503 -0.3098 1998TIP3 H160617 4.455 3.322 12.550 1.1187 1.5074 0.9537 1998TIP3 H260618 4.509 3.249 12.671 -1.0555 -2.9282 -0.5295 1999TIP3 OH260619 7.312 2.506 14.470 -0.1052 -0.0699 -0.1642 1999TIP3 H160620 7.320 2.491 14.564 -1.4621 0.3062 0.0318 1999TIP3 H260621 7.284 2.598 14.463 1.6281 0.4340 -1.0285 2000TIP3 OH260622 11.502 1.968 7.120 0.5293 -0.0977 0.4166 2000TIP3 H160623 11.479 1.975 7.028 -1.4082 -4.4825 0.3044 2000TIP3 H260624 11.598 1.968 7.121 0.5880 0.1622 -1.5603 2001TIP3 OH260625 1.084 5.317 11.124 0.7340 0.3097 -0.0696 2001TIP3 H160626 1.139 5.258 11.177 -0.5943 -0.7549 0.1683 2001TIP3 H260627 1.143 5.348 11.055 1.3499 -1.7387 -0.5412 2002TIP3 OH260628 7.193 0.551 13.167 -0.7344 -0.1410 -0.0366 2002TIP3 H160629 7.152 0.558 13.081 -0.4374 1.3686 -0.0837 2002TIP3 H260630 7.120 0.554 13.229 -0.8259 0.5966 -0.1793 2003TIP3 OH260631 6.048 5.062 11.190 -0.2575 0.3675 0.4313 2003TIP3 H160632 6.081 5.105 11.111 1.8696 -0.5166 0.7795 2003TIP3 H260633 5.987 4.995 11.158 -1.2299 1.5567 -0.2800 2004TIP3 OH260634 7.101 2.167 10.403 -0.2240 -0.1574 -0.4669 2004TIP3 H160635 7.075 2.085 10.443 1.0484 -0.1109 0.5000 2004TIP3 H260636 7.175 2.145 10.346 -0.6596 0.1296 -1.1677 2005TIP3 OH260637 3.085 8.577 11.825 -0.1197 -0.2577 0.2360 2005TIP3 H160638 3.039 8.660 11.815 0.0543 -0.0884 0.7760 2005TIP3 H260639 3.111 8.552 11.736 -1.0759 -0.2581 -0.0468 2006TIP3 OH260640 1.455 4.238 11.660 0.3000 -0.2047 -0.7357 2006TIP3 H160641 1.394 4.287 11.716 -0.1718 -0.4304 -1.0416 2006TIP3 H260642 1.522 4.302 11.637 0.1437 0.0695 -0.4449 2007TIP3 OH260643 8.800 4.423 7.827 -0.5964 -0.1496 0.3095 2007TIP3 H160644 8.740 4.494 7.803 0.7492 1.1655 0.6633 2007TIP3 H260645 8.813 4.434 7.921 1.8216 0.9737 -0.0864 2008TIP3 OH260646 6.044 7.134 7.559 0.2456 0.6498 0.4101 2008TIP3 H160647 6.009 7.068 7.620 -0.4164 0.3850 -0.2445 2008TIP3 H260648 5.970 7.192 7.541 0.5894 1.0552 0.2837 2009TIP3 OH260649 6.181 4.523 13.054 -0.2309 0.9295 0.3697 2009TIP3 H160650 6.270 4.488 13.046 -0.3252 0.5394 0.9471 2009TIP3 H260651 6.191 4.600 13.111 -0.0662 1.6986 -0.6705 2010TIP3 OH260652 8.451 10.430 10.759 -0.3098 0.3896 -0.2894 2010TIP3 H160653 8.401 10.441 10.678 -0.2324 3.2270 -0.0408 2010TIP3 H260654 8.385 10.410 10.825 -0.9782 2.3965 -0.2897 2011TIP3 OH260655 8.483 4.932 11.206 -0.2425 0.2151 0.4479 2011TIP3 H160656 8.450 4.896 11.289 -1.1137 -1.8166 -0.6966 2011TIP3 H260657 8.404 4.945 11.153 0.4688 -1.4353 -1.1145 2012TIP3 OH260658 11.300 0.889 9.277 -0.4683 0.0732 -0.4303 2012TIP3 H160659 11.378 0.857 9.233 0.9891 -0.8562 2.5090 2012TIP3 H260660 11.322 0.977 9.306 -2.1515 1.4878 -3.0955 2013TIP3 OH260661 0.724 2.090 10.997 0.2310 0.4165 -0.5494 2013TIP3 H160662 0.805 2.093 11.048 -0.4504 1.2652 0.5355 2013TIP3 H260663 0.697 2.182 10.990 -0.5605 0.1550 -1.0129 2014TIP3 OH260664 11.055 6.732 13.914 0.0371 0.1806 0.1658 2014TIP3 H160665 11.070 6.677 13.837 -0.5295 1.7639 -1.1584 2014TIP3 H260666 11.037 6.819 13.877 -1.2091 0.7865 2.0597 2015TIP3 OH260667 3.963 9.810 8.604 0.4953 0.2949 0.7142 2015TIP3 H160668 4.040 9.863 8.583 0.7290 0.5777 2.1692 2015TIP3 H260669 3.917 9.860 8.671 -0.5441 -0.2460 0.4144 2016TIP3 OH260670 4.024 5.404 9.560 -0.2484 0.2639 -0.2918 2016TIP3 H160671 3.989 5.344 9.495 -0.8379 0.5309 -0.2314 2016TIP3 H260672 4.109 5.367 9.584 -0.1272 0.0447 -1.0405 2017TIP3 OH260673 2.493 0.850 13.416 -0.6009 -0.4233 0.1198 2017TIP3 H160674 2.490 0.902 13.336 -0.1480 0.2749 0.5386 2017TIP3 H260675 2.426 0.782 13.404 -1.2296 0.2777 -0.4320 2018TIP3 OH260676 3.088 8.593 14.173 0.5393 0.2184 -0.0899 2018TIP3 H160677 3.048 8.653 14.110 0.1858 -0.4590 -0.5271 2018TIP3 H260678 3.059 8.625 14.258 1.2036 1.2798 -0.2411 2019TIP3 OH260679 10.175 9.099 10.192 -0.0132 0.2216 0.0296 2019TIP3 H160680 10.232 9.025 10.171 3.3481 2.5735 -0.0940 2019TIP3 H260681 10.170 9.149 10.111 -1.9262 0.3538 0.1949 2020TIP3 OH260682 10.591 6.139 13.103 -0.3039 0.4304 0.6166 2020TIP3 H160683 10.579 6.045 13.091 -1.8976 0.3274 2.4706 2020TIP3 H260684 10.610 6.172 13.015 -0.6706 -1.4697 -0.2388 2021TIP3 OH260685 5.662 1.774 10.822 -0.4625 -0.5351 0.4077 2021TIP3 H160686 5.610 1.806 10.895 -1.6416 1.4682 -1.1932 2021TIP3 H260687 5.601 1.768 10.749 1.0237 -0.5863 -0.9028 2022TIP3 OH260688 3.049 1.163 12.178 -0.1614 -0.1516 -0.3512 2022TIP3 H160689 3.096 1.242 12.150 -0.3397 0.5195 1.1477 2022TIP3 H260690 3.096 1.091 12.137 1.7614 0.5396 0.5100 2023TIP3 OH260691 9.384 10.050 7.824 -0.4800 0.2668 0.1377 2023TIP3 H160692 9.423 9.963 7.826 1.5902 1.1210 0.3224 2023TIP3 H260693 9.317 10.045 7.756 -0.2564 -1.3977 -0.0046 2024TIP3 OH260694 1.680 4.075 11.267 0.8855 -0.9116 0.2830 2024TIP3 H160695 1.761 4.027 11.252 1.3510 -0.2131 0.4810 2024TIP3 H260696 1.611 4.016 11.238 1.4819 -1.3945 -0.1865 2025TIP3 OH260697 11.319 5.989 8.387 0.1275 0.5897 0.4254 2025TIP3 H160698 11.370 6.059 8.430 -0.0152 0.6049 0.5685 2025TIP3 H260699 11.382 5.947 8.329 0.3053 0.6158 0.5960 2026TIP3 OH260700 2.043 2.888 13.531 -0.2162 -0.0096 0.1148 2026TIP3 H160701 2.016 2.802 13.500 1.1774 0.0873 -1.5659 2026TIP3 H260702 1.961 2.934 13.549 -1.1474 -0.5071 -2.4014 2027TIP3 OH260703 6.799 7.972 10.934 0.2390 0.0947 0.4773 2027TIP3 H160704 6.761 7.897 10.980 1.2184 -0.9200 -0.3010 2027TIP3 H260705 6.724 8.026 10.910 -0.4180 -0.2304 1.7421 2028TIP3 OH260706 4.272 8.010 9.896 0.0610 0.6865 -0.3033 2028TIP3 H160707 4.295 8.063 9.819 2.7106 -1.2958 -1.0269 2028TIP3 H260708 4.228 7.933 9.859 2.8658 -1.1178 -0.1632 2029TIP3 OH260709 0.505 11.360 12.893 0.2017 0.0975 -0.0366 2029TIP3 H160710 0.489 11.332 12.983 0.6495 1.8004 0.6119 2029TIP3 H260711 0.593 11.329 12.873 -0.1304 -0.8078 -0.1109 2030TIP3 OH260712 0.669 1.226 9.431 0.1273 -0.9255 0.3585 2030TIP3 H160713 0.607 1.158 9.456 -0.3515 -0.0930 1.5335 2030TIP3 H260714 0.618 1.307 9.436 -0.3902 -0.6426 -4.4149 2031TIP3 OH260715 7.810 8.086 11.111 0.0755 0.0930 -0.1003 2031TIP3 H160716 7.761 8.012 11.148 0.1031 -0.2576 -0.7580 2031TIP3 H260717 7.813 8.068 11.017 0.8853 0.4552 -0.1496 2032TIP3 OH260718 6.760 5.353 10.228 0.6337 1.0292 0.0883 2032TIP3 H160719 6.679 5.373 10.275 0.5356 1.2690 -0.1836 2032TIP3 H260720 6.733 5.335 10.138 0.7147 -0.3160 0.3054 2033TIP3 OH260721 10.790 7.571 10.630 0.4776 0.1981 -0.4048 2033TIP3 H160722 10.826 7.575 10.719 1.2876 -0.2049 -0.7044 2033TIP3 H260723 10.781 7.662 10.603 -2.3836 0.4897 1.0806 2034TIP3 OH260724 2.326 1.341 13.089 -0.8784 0.0484 -0.2655 2034TIP3 H160725 2.299 1.387 13.169 -1.7070 0.9739 -1.0599 2034TIP3 H260726 2.248 1.293 13.062 -0.0718 -1.7393 0.4582 2035TIP3 OH260727 0.394 0.043 11.925 0.1400 -0.4230 -0.6861 2035TIP3 H160728 0.346 -0.040 11.927 -1.7438 0.6277 1.4270 2035TIP3 H260729 0.399 0.066 11.833 -0.2734 -2.3224 -1.2274 2036TIP3 OH260730 10.763 3.782 11.349 -0.3679 -0.3433 0.0027 2036TIP3 H160731 10.784 3.689 11.361 -0.4115 -0.0676 3.0234 2036TIP3 H260732 10.699 3.801 11.417 0.5414 2.1711 0.2610 2037TIP3 OH260733 6.230 9.618 8.853 -0.3054 0.4658 0.8705 2037TIP3 H160734 6.291 9.626 8.927 -0.8394 -2.0250 1.6822 2037TIP3 H260735 6.274 9.559 8.792 -1.0363 0.2805 0.5124 2038TIP3 OH260736 10.267 1.698 11.110 -0.3536 0.8778 0.3783 2038TIP3 H160737 10.345 1.664 11.152 -1.2121 0.2451 1.5242 2038TIP3 H260738 10.234 1.625 11.057 -0.4730 0.9611 0.3371 2039TIP3 OH260739 1.538 6.316 13.825 0.7916 -0.0641 -0.2418 2039TIP3 H160740 1.583 6.244 13.869 2.2499 -0.5077 -2.3356 2039TIP3 H260741 1.550 6.299 13.731 0.4972 2.4755 -0.8163 2040TIP3 OH260742 9.790 7.041 12.413 0.0596 -0.1151 0.0012 2040TIP3 H160743 9.818 6.969 12.357 1.9295 0.5992 -0.0598 2040TIP3 H260744 9.735 7.095 12.356 0.1963 -0.5011 -0.5076 2041TIP3 OH260745 2.566 4.936 11.218 -0.1516 0.6540 -0.1200 2041TIP3 H160746 2.581 5.030 11.204 0.6425 0.5169 -0.2626 2041TIP3 H260747 2.567 4.899 11.129 -0.4092 0.4976 -0.0593 2042TIP3 OH260748 9.596 5.817 9.725 0.6444 -0.9941 0.1494 2042TIP3 H160749 9.669 5.802 9.665 -1.2469 0.3319 -2.6587 2042TIP3 H260750 9.526 5.761 9.693 -0.4618 -0.2064 1.1069 2043TIP3 OH260751 8.623 0.001 7.687 1.1178 -0.1556 -0.3333 2043TIP3 H160752 8.649 0.069 7.625 -1.7772 1.1842 -0.1899 2043TIP3 H260753 8.656 0.031 7.771 -1.1465 1.7960 -0.0566 2044TIP3 OH260754 0.569 3.300 7.164 0.0310 0.6187 -0.3676 2044TIP3 H160755 0.588 3.278 7.073 1.5053 -1.5713 0.3738 2044TIP3 H260756 0.493 3.358 7.160 -0.3832 0.0074 -2.9457 2045TIP3 OH260757 9.855 2.445 13.320 -0.6202 -0.3877 -0.0177 2045TIP3 H160758 9.873 2.480 13.407 1.2536 -2.1710 0.4042 2045TIP3 H260759 9.906 2.502 13.261 -1.5004 0.5205 0.0704 2046TIP3 OH260760 3.304 2.288 9.764 -0.2771 -0.2775 -0.3863 2046TIP3 H160761 3.245 2.223 9.726 -1.6868 0.4447 0.4807 2046TIP3 H260762 3.339 2.335 9.688 -0.7342 -0.7768 -0.9239 2047TIP3 OH260763 10.812 4.392 8.908 0.2435 -0.6536 0.1807 2047TIP3 H160764 10.728 4.375 8.950 0.6158 -0.7117 0.9195 2047TIP3 H260765 10.872 4.406 8.981 0.7339 0.0556 -0.3463 2048TIP3 OH260766 5.337 1.027 10.178 0.1827 0.1217 0.4006 2048TIP3 H160767 5.316 1.114 10.212 0.3877 0.2071 0.3059 2048TIP3 H260768 5.377 1.043 10.093 2.7319 0.0845 1.5134 2049TIP3 OH260769 11.083 6.306 10.047 -0.3236 0.2897 0.2027 2049TIP3 H160770 11.102 6.364 10.120 -2.1575 0.5666 0.5042 2049TIP3 H260771 10.987 6.303 10.042 -0.2972 0.9520 -2.7154 2050TIP3 OH260772 6.186 11.258 10.529 -0.0697 0.2750 0.6888 2050TIP3 H160773 6.119 11.255 10.598 -2.2043 0.2839 -1.2716 2050TIP3 H260774 6.204 11.351 10.517 -2.5602 0.6215 -1.2455 2051TIP3 OH260775 2.947 1.108 13.448 0.4307 0.0137 -0.2249 2051TIP3 H160776 2.906 1.073 13.368 0.8133 -3.7137 0.9848 2051TIP3 H260777 2.873 1.123 13.507 0.3614 -1.4516 0.1122 2052TIP3 OH260778 5.351 0.112 10.214 -0.3684 0.6891 -0.1384 2052TIP3 H160779 5.422 0.120 10.278 0.6010 -2.4331 -0.6411 2052TIP3 H260780 5.365 0.185 10.154 -0.0153 2.4245 1.9381 2053TIP3 OH260781 1.536 4.024 14.679 -0.4823 0.0152 -0.0669 2053TIP3 H160782 1.473 4.027 14.751 0.8495 -1.0334 1.2256 2053TIP3 H260783 1.609 3.973 14.715 -0.1078 -1.2480 -2.4476 2054TIP3 OH260784 2.599 2.471 13.057 -0.0715 -0.5006 -0.3282 2054TIP3 H160785 2.685 2.511 13.067 0.9292 -2.3970 -0.7572 2054TIP3 H260786 2.612 2.403 12.990 -1.8279 -1.0274 -0.1882 2055TIP3 OH260787 6.010 5.798 9.752 -0.0184 -0.0889 0.2740 2055TIP3 H160788 5.954 5.873 9.770 0.1689 0.3234 -0.8072 2055TIP3 H260789 5.950 5.730 9.721 -0.1169 -0.2000 0.7023 2056TIP3 OH260790 6.505 3.368 14.044 0.2872 -0.2137 -0.0915 2056TIP3 H160791 6.504 3.327 14.130 -0.7066 1.5154 0.7904 2056TIP3 H260792 6.434 3.325 13.996 0.0960 -0.3974 0.3531 2057TIP3 OH260793 0.753 10.450 11.593 0.4181 0.1117 -0.4430 2057TIP3 H160794 0.829 10.504 11.613 0.3071 0.5260 -1.0963 2057TIP3 H260795 0.723 10.418 11.678 2.6334 -1.8918 -0.3229 2058TIP3 OH260796 9.074 11.493 13.125 -0.2260 -0.0625 -0.3054 2058TIP3 H160797 9.030 11.542 13.055 -1.3255 -0.6565 -0.0462 2058TIP3 H260798 9.151 11.546 13.145 -0.1653 0.3916 -1.5970 2059TIP3 OH260799 9.135 7.733 14.374 1.0617 0.0950 -0.6600 2059TIP3 H160800 9.205 7.734 14.439 -1.2035 0.3704 1.9545 2059TIP3 H260801 9.135 7.644 14.339 1.3050 -0.5639 0.9659 2060TIP3 OH260802 3.852 4.555 8.866 -0.4944 -0.2403 -0.4466 2060TIP3 H160803 3.870 4.560 8.960 -1.3069 0.6017 -0.3231 2060TIP3 H260804 3.925 4.504 8.831 -0.8626 -1.6930 0.8135 2061TIP3 OH260805 4.704 5.696 8.170 0.6572 0.7554 0.2867 2061TIP3 H160806 4.742 5.614 8.203 -1.0011 0.9987 3.2010 2061TIP3 H260807 4.771 5.762 8.190 0.4009 0.6296 1.6698 2062TIP3 OH260808 6.721 5.475 11.359 -0.0245 -0.3735 0.8652 2062TIP3 H160809 6.713 5.520 11.443 2.6219 -1.6489 1.9121 2062TIP3 H260810 6.764 5.538 11.302 0.5371 -0.3633 1.2878 2063TIP3 OH260811 5.028 9.349 11.749 0.3709 0.7190 -0.1504 2063TIP3 H160812 5.057 9.264 11.780 -0.3251 0.8085 0.7919 2063TIP3 H260813 4.934 9.350 11.766 0.5476 2.1161 0.9615 2064TIP3 OH260814 0.986 6.922 11.449 -0.5070 -0.0102 0.3093 2064TIP3 H160815 1.073 6.944 11.417 0.3712 1.6495 3.4094 2064TIP3 H260816 0.991 6.829 11.472 0.7506 0.2524 1.1911 2065TIP3 OH260817 0.452 4.546 7.733 -0.1709 0.1590 -0.6171 2065TIP3 H160818 0.372 4.497 7.750 -0.3219 0.6110 -0.0207 2065TIP3 H260819 0.423 4.636 7.723 0.0983 0.1377 -1.7716 2066TIP3 OH260820 0.144 3.522 13.536 0.1020 -0.2134 0.6485 2066TIP3 H160821 0.228 3.480 13.552 -1.1762 -2.6756 1.3815 2066TIP3 H260822 0.104 3.470 13.466 -0.8371 0.9125 0.3185 2067TIP3 OH260823 5.580 11.011 12.593 0.0607 -0.1358 -0.0739 2067TIP3 H160824 5.560 11.031 12.502 2.3131 -2.1306 -1.1505 2067TIP3 H260825 5.673 10.988 12.592 0.3885 0.6172 2.9228 2068TIP3 OH260826 4.655 10.595 11.475 0.6898 -0.1062 0.2671 2068TIP3 H160827 4.640 10.502 11.492 1.1703 0.0687 1.8603 2068TIP3 H260828 4.661 10.602 11.380 -0.6151 -1.4999 0.0397 2069TIP3 OH260829 2.824 9.987 10.905 0.2221 0.1271 -0.0869 2069TIP3 H160830 2.916 9.981 10.877 0.1101 0.5047 -0.5465 2069TIP3 H260831 2.808 10.081 10.913 -0.1194 0.0587 0.0262 2070TIP3 OH260832 5.250 11.401 13.199 -0.3977 0.3279 0.4799 2070TIP3 H160833 5.169 11.351 13.192 -1.2063 1.4800 1.2287 2070TIP3 H260834 5.282 11.408 13.109 -0.5818 -0.9783 0.2926 2071TIP3 OH260835 7.792 0.958 11.872 0.0486 -0.4253 -1.0703 2071TIP3 H160836 7.836 0.912 11.801 -0.5414 -1.7865 -0.5787 2071TIP3 H260837 7.756 0.889 11.927 -0.1366 0.6147 0.1629 2072TIP3 OH260838 9.639 8.098 14.364 -0.7076 -0.1953 0.5586 2072TIP3 H160839 9.679 8.114 14.450 2.9889 1.4198 -1.2176 2072TIP3 H260840 9.645 8.003 14.353 -1.4442 -0.4610 2.1114 2073TIP3 OH260841 5.401 2.275 12.509 0.5955 0.0086 0.6128 2073TIP3 H160842 5.437 2.265 12.421 2.0810 0.8877 1.0685 2073TIP3 H260843 5.459 2.223 12.565 -0.9132 -1.3507 0.9831 2074TIP3 OH260844 6.443 5.995 10.671 0.1950 0.0772 0.1768 2074TIP3 H160845 6.479 6.059 10.610 0.1031 0.1242 0.1728 2074TIP3 H260846 6.353 5.980 10.640 0.0243 0.3730 0.5107 2075TIP3 OH260847 1.096 0.395 12.670 -0.1886 -0.5227 0.1396 2075TIP3 H160848 1.089 0.450 12.748 0.0684 0.3896 -0.4676 2075TIP3 H260849 1.058 0.448 12.600 1.9648 -0.2436 -0.8815 2076TIP3 OH260850 8.503 2.369 8.182 0.1876 -0.4323 0.1964 2076TIP3 H160851 8.584 2.396 8.141 0.8984 -2.2396 0.3021 2076TIP3 H260852 8.498 2.419 8.263 0.5845 0.5423 -0.3725 2077TIP3 OH260853 9.820 6.065 12.428 -0.1833 0.4857 -0.7870 2077TIP3 H160854 9.819 6.142 12.485 1.3491 0.1496 -0.2506 2077TIP3 H260855 9.805 5.992 12.487 0.3407 0.2247 -0.9711 2078TIP3 OH260856 3.194 3.802 9.895 0.5254 -0.6263 -0.0172 2078TIP3 H160857 3.253 3.877 9.902 0.4016 -0.6408 1.5013 2078TIP3 H260858 3.239 3.742 9.835 1.7704 -0.3727 0.6249 2079TIP3 OH260859 2.498 8.284 10.821 0.2057 -0.2227 -0.4834 2079TIP3 H160860 2.494 8.375 10.791 -1.1777 -0.1139 -0.0492 2079TIP3 H260861 2.456 8.233 10.751 -2.3176 -0.0571 0.7919 2080TIP3 OH260862 7.848 2.709 11.936 -0.2727 -0.2702 0.1502 2080TIP3 H160863 7.808 2.634 11.891 -1.8321 -0.3903 1.6094 2080TIP3 H260864 7.815 2.785 11.889 1.4866 -0.4471 -1.4733 2081TIP3 OH260865 3.228 4.154 8.936 0.3058 0.4492 -0.0048 2081TIP3 H160866 3.283 4.155 9.015 -0.4195 2.1787 0.5326 2081TIP3 H260867 3.283 4.197 8.870 0.9223 -1.0208 -0.4778 2082TIP3 OH260868 2.573 1.661 7.923 0.5045 -0.4096 -0.7879 2082TIP3 H160869 2.482 1.632 7.932 1.3275 -3.3554 -1.1086 2082TIP3 H260870 2.598 1.687 8.012 0.3926 -3.1468 0.1363 2083TIP3 OH260871 0.622 3.813 11.891 0.1038 0.0053 -0.5459 2083TIP3 H160872 0.578 3.729 11.902 2.7109 -1.6402 -1.6370 2083TIP3 H260873 0.556 3.878 11.915 -2.0912 -2.3081 0.1608 2084TIP3 OH260874 3.873 8.833 7.690 -0.1149 0.0057 0.0607 2084TIP3 H160875 3.783 8.866 7.685 -0.3229 -0.7295 -2.0875 2084TIP3 H260876 3.926 8.904 7.654 -0.0899 -0.3338 -0.5887 2085TIP3 OH260877 4.822 3.803 12.016 0.1097 0.0580 0.1571 2085TIP3 H160878 4.843 3.771 11.929 1.2603 -1.1087 0.8284 2085TIP3 H260879 4.884 3.874 12.031 -0.1544 0.3251 -0.0032 2086TIP3 OH260880 1.208 1.816 7.796 -0.3027 -0.0151 -0.1233 2086TIP3 H160881 1.208 1.790 7.703 0.5136 -1.5109 0.2573 2086TIP3 H260882 1.299 1.840 7.814 -0.1477 -1.0832 0.6096 2087TIP3 OH260883 6.304 8.036 10.618 0.0111 0.0520 -0.1716 2087TIP3 H160884 6.385 7.989 10.638 0.9428 1.6620 -0.0569 2087TIP3 H260885 6.267 7.988 10.543 1.6220 -0.0769 -0.9271 2088TIP3 OH260886 9.514 7.467 10.358 0.2108 0.7442 0.0372 2088TIP3 H160887 9.512 7.546 10.305 1.3404 1.2774 0.7489 2088TIP3 H260888 9.583 7.483 10.423 -1.1496 0.1681 1.7196 2089TIP3 OH260889 5.068 11.095 9.985 -0.0152 0.2831 -0.6866 2089TIP3 H160890 5.085 11.148 10.063 -1.0529 0.4899 -0.5866 2089TIP3 H260891 5.046 11.008 10.019 0.2736 0.1673 -0.7898 2090TIP3 OH260892 8.644 1.491 12.469 0.1852 0.5393 -0.6000 2090TIP3 H160893 8.561 1.478 12.425 -0.4775 2.0621 0.1347 2090TIP3 H260894 8.634 1.573 12.517 1.6821 0.1407 0.4885 2091TIP3 OH260895 1.184 10.243 10.337 -0.0668 -0.1517 0.4104 2091TIP3 H160896 1.187 10.152 10.366 -1.7445 -0.2401 0.4168 2091TIP3 H260897 1.097 10.252 10.296 0.0001 1.4802 0.5619 2092TIP3 OH260898 10.849 4.160 10.290 -0.2232 0.0492 -0.1169 2092TIP3 H160899 10.909 4.089 10.268 -0.5690 -0.4617 0.5621 2092TIP3 H260900 10.795 4.125 10.361 -1.4756 0.4371 -0.8657 2093TIP3 OH260901 4.425 4.760 13.203 0.2295 -0.0137 0.1911 2093TIP3 H160902 4.509 4.734 13.240 0.9043 1.9535 0.1162 2093TIP3 H260903 4.420 4.713 13.120 1.2772 -0.0954 0.1608 2094TIP3 OH260904 5.046 0.400 9.178 0.1038 -0.7764 0.6450 2094TIP3 H160905 5.120 0.340 9.168 0.1515 -0.5499 -0.4504 2094TIP3 H260906 5.083 0.475 9.224 0.2974 -1.1196 1.0549 2095TIP3 OH260907 0.598 6.248 12.834 1.0621 0.1027 -0.4202 2095TIP3 H160908 0.558 6.260 12.921 -1.1446 -1.1691 -1.1744 2095TIP3 H260909 0.635 6.160 12.838 2.1923 0.5686 -0.3516 2096TIP3 OH260910 3.113 9.549 10.884 0.1082 -0.4560 0.2068 2096TIP3 H160911 3.179 9.580 10.946 -0.0095 1.2086 -0.4487 2096TIP3 H260912 3.046 9.509 10.938 0.5820 -0.1024 1.0702 2097TIP3 OH260913 1.018 2.314 9.670 0.3790 -0.2520 -0.1948 2097TIP3 H160914 1.053 2.225 9.672 0.5371 -0.1762 0.7563 2097TIP3 H260915 1.078 2.362 9.613 1.8730 -0.1200 1.4002 2098TIP3 OH260916 1.555 2.825 7.395 0.2497 -0.4621 0.1837 2098TIP3 H160917 1.609 2.760 7.440 -1.2977 -0.8593 1.5432 2098TIP3 H260918 1.475 2.778 7.372 0.6683 -0.0735 -2.4155 2099TIP3 OH260919 5.446 4.515 9.534 0.0625 -0.3246 -0.2463 2099TIP3 H160920 5.435 4.427 9.501 -0.9608 -0.4489 0.3678 2099TIP3 H260921 5.504 4.558 9.471 1.6398 -1.8020 0.1445 2100TIP3 OH260922 0.580 4.632 11.320 0.3820 -0.5262 -0.2312 2100TIP3 H160923 0.586 4.544 11.282 0.6894 -0.6103 0.0032 2100TIP3 H260924 0.623 4.623 11.405 -0.7833 -0.4763 0.3679 2101TIP3 OH260925 5.382 3.537 11.279 0.1736 -0.0275 0.3753 2101TIP3 H160926 5.450 3.567 11.340 -0.4417 -1.3891 1.8054 2101TIP3 H260927 5.427 3.478 11.219 0.0206 -2.6730 2.6351 2102TIP3 OH260928 10.984 9.845 10.851 0.9750 -0.4663 0.1766 2102TIP3 H160929 10.982 9.867 10.944 2.6302 -0.4901 0.2513 2102TIP3 H260930 11.057 9.897 10.816 0.2395 -0.2820 -1.1601 2103TIP3 OH260931 7.082 10.036 9.590 -0.1847 -0.3395 0.2155 2103TIP3 H160932 7.078 9.958 9.645 -2.0535 -0.1374 0.4340 2103TIP3 H260933 6.992 10.048 9.560 0.5739 0.2032 -2.0057 2104TIP3 OH260934 1.808 0.809 8.614 0.3170 0.0138 -0.2981 2104TIP3 H160935 1.792 0.832 8.705 -0.1925 -0.7827 -0.1822 2104TIP3 H260936 1.721 0.807 8.573 0.1625 -2.7889 -0.0275 2105TIP3 OH260937 4.657 11.587 8.894 0.3688 0.5818 -0.4370 2105TIP3 H160938 4.631 11.496 8.879 0.1768 0.5207 0.2101 2105TIP3 H260939 4.606 11.638 8.831 0.5039 0.2426 -0.8249 2106TIP3 OH260940 4.801 5.995 7.796 0.3047 -0.5870 -0.0168 2106TIP3 H160941 4.775 5.971 7.885 -0.1106 0.8979 0.2905 2106TIP3 H260942 4.724 5.976 7.743 -0.0229 0.0700 0.2211 2107TIP3 OH260943 4.388 5.643 11.930 -0.0075 0.0455 -0.3120 2107TIP3 H160944 4.444 5.596 11.868 2.4177 0.5220 1.3390 2107TIP3 H260945 4.378 5.582 12.003 -3.6190 -0.8936 -1.4169 2108TIP3 OH260946 7.202 1.316 10.137 0.2420 -0.3061 -0.8447 2108TIP3 H160947 7.220 1.342 10.228 2.4754 1.1532 -1.6056 2108TIP3 H260948 7.179 1.223 10.143 1.7243 -0.6283 1.1023 2109TIP3 OH260949 2.148 0.462 8.538 0.9445 0.6975 0.1478 2109TIP3 H160950 2.221 0.439 8.595 -0.1640 1.7821 2.1381 2109TIP3 H260951 2.146 0.558 8.539 -0.4230 0.6919 0.0690 2110TIP3 OH260952 1.296 8.744 11.652 0.2356 -0.0671 0.2041 2110TIP3 H160953 1.275 8.783 11.737 -0.0798 1.6952 -0.6465 2110TIP3 H260954 1.368 8.798 11.618 -0.3289 -0.0871 -1.0865 2111TIP3 OH260955 4.010 9.681 11.031 0.5272 -0.5474 -0.1776 2111TIP3 H160956 4.073 9.714 11.096 0.5280 -1.7005 0.4362 2111TIP3 H260957 4.061 9.619 10.979 0.5093 0.3327 -1.2688 2112TIP3 OH260958 9.984 6.541 11.014 0.8367 0.0163 0.1544 2112TIP3 H160959 9.956 6.605 10.949 2.0055 0.7735 0.3530 2112TIP3 H260960 10.057 6.495 10.972 0.2444 -0.9300 0.1543 2113TIP3 OH260961 10.480 4.865 9.185 0.3047 1.0037 -0.5766 2113TIP3 H160962 10.401 4.846 9.236 1.2376 -0.2199 0.4692 2113TIP3 H260963 10.509 4.780 9.152 0.4332 1.6183 -2.1078 2114TIP3 OH260964 8.912 10.476 9.367 -0.0214 -0.0006 0.4264 2114TIP3 H160965 8.830 10.504 9.327 0.0005 1.9829 1.6231 2114TIP3 H260966 8.973 10.547 9.349 0.9868 -0.7238 0.8881 2115TIP3 OH260967 2.357 8.974 13.026 0.2509 0.2117 -0.2752 2115TIP3 H160968 2.392 8.898 12.980 0.9394 -0.4325 1.2523 2115TIP3 H260969 2.431 9.009 13.074 -0.2167 1.4844 -0.4448 2116TIP3 OH260970 10.043 9.804 8.645 -0.2124 -0.0618 -0.3549 2116TIP3 H160971 9.957 9.844 8.631 -0.4631 -0.7602 -0.8481 2116TIP3 H260972 10.063 9.822 8.737 0.0177 1.8159 -0.7299 2117TIP3 OH260973 2.175 2.118 10.971 -0.2419 -0.0470 -0.3447 2117TIP3 H160974 2.231 2.044 10.947 -1.3584 -0.7649 -0.8364 2117TIP3 H260975 2.179 2.122 11.067 -0.8828 -1.3373 -0.2499 2118TIP3 OH260976 1.859 10.890 9.732 -0.5556 -0.7114 0.3330 2118TIP3 H160977 1.838 10.907 9.823 -2.9494 -0.7279 -0.1621 2118TIP3 H260978 1.803 10.816 9.707 2.0181 -2.5818 -0.4504 2119TIP3 OH260979 10.102 7.531 8.343 0.4483 -0.0149 0.5974 2119TIP3 H160980 10.111 7.494 8.255 3.4009 0.0123 0.7768 2119TIP3 H260981 10.097 7.625 8.329 -0.1619 -0.0683 0.4297 2120TIP3 OH260982 8.462 11.521 14.335 -0.0808 0.4069 -0.1021 2120TIP3 H160983 8.400 11.559 14.397 -0.8217 0.5499 -0.9187 2120TIP3 H260984 8.446 11.568 14.253 1.9003 1.2688 -0.0471 2121TIP3 OH260985 9.961 0.414 8.317 0.4604 0.7927 -0.2410 2121TIP3 H160986 9.914 0.429 8.235 -0.8340 0.3299 0.3854 2121TIP3 H260987 9.999 0.327 8.308 -0.2321 0.4717 -0.1036 2122TIP3 OH260988 8.707 5.060 8.002 0.2600 0.2535 0.1541 2122TIP3 H160989 8.664 4.983 8.039 1.9966 -0.5356 0.6218 2122TIP3 H260990 8.657 5.080 7.923 0.1929 -1.7899 -0.3744 2123TIP3 OH260991 10.487 3.238 15.214 0.2968 0.1680 0.1109 2123TIP3 H160992 10.458 3.329 15.207 -0.1924 0.2047 2.0506 2123TIP3 H260993 10.475 3.216 15.306 0.9475 -1.6958 -0.2051 2124TIP3 OH260994 0.288 11.427 13.651 0.2341 -0.3805 0.1566 2124TIP3 H160995 0.253 11.436 13.739 -1.9149 -0.7643 -0.6108 2124TIP3 H260996 0.244 11.494 13.600 1.1377 -0.4309 -0.7261 2125TIP3 OH260997 9.011 9.555 13.055 0.1605 0.1853 0.2944 2125TIP3 H160998 8.927 9.544 13.099 0.6465 -0.5536 1.0587 2125TIP3 H260999 9.057 9.620 13.107 0.7383 -0.6948 0.9192 2126TIP3 OH261000 3.672 9.826 14.449 0.2448 -0.2925 -0.5320 2126TIP3 H161001 3.720 9.855 14.527 -2.5879 -1.2985 1.7322 2126TIP3 H261002 3.711 9.741 14.427 0.4915 -0.4089 0.3392 2127TIP3 OH261003 11.440 11.073 8.792 0.4525 -0.5738 0.4746 2127TIP3 H161004 11.426 11.151 8.739 -0.1546 -0.0221 1.4080 2127TIP3 H261005 11.479 11.106 8.873 -0.0185 -1.2140 0.9701 2128TIP3 OH261006 0.716 2.355 10.626 -0.1032 0.0515 -0.3551 2128TIP3 H161007 0.748 2.440 10.596 -1.4673 0.4794 -0.6443 2128TIP3 H261008 0.795 2.302 10.635 0.6633 0.9825 -1.3266 2129TIP3 OH261009 2.409 9.877 11.707 0.2436 -0.3475 -0.2906 2129TIP3 H161010 2.385 9.964 11.674 -1.5169 -1.2889 -1.6894 2129TIP3 H261011 2.348 9.861 11.779 0.2738 -0.5742 -0.3138 2130TIP3 OH261012 1.720 8.414 12.492 0.1057 0.6105 0.4738 2130TIP3 H161013 1.731 8.458 12.575 -1.3162 2.6895 -0.3520 2130TIP3 H261014 1.774 8.464 12.430 -0.6693 0.5586 -0.2719 2131TIP3 OH261015 5.588 7.713 7.328 -0.4774 -0.2373 0.3435 2131TIP3 H161016 5.644 7.775 7.375 0.7271 -0.6910 -0.4238 2131TIP3 H261017 5.612 7.628 7.365 1.5069 -0.7645 -1.9447 2132TIP3 OH261018 8.032 2.681 14.492 0.1698 0.0462 0.0125 2132TIP3 H161019 8.118 2.722 14.503 -0.4495 1.6159 -0.6309 2132TIP3 H261020 8.013 2.690 14.399 -0.8746 0.1449 0.2180 2133TIP3 OH261021 0.697 2.587 11.450 -0.7681 0.3049 0.1214 2133TIP3 H161022 0.755 2.591 11.526 1.9823 1.5810 -1.9028 2133TIP3 H261023 0.643 2.666 11.457 1.0260 1.6386 -0.3378 2134TIP3 OH261024 5.503 4.808 11.312 0.0764 0.3914 0.4934 2134TIP3 H161025 5.461 4.753 11.246 1.2791 -0.4365 0.3890 2134TIP3 H261026 5.573 4.853 11.266 0.7346 0.0356 1.1239 2135TIP3 OH261027 9.916 2.844 10.351 -0.1190 -1.0217 0.5564 2135TIP3 H161028 9.929 2.766 10.296 -2.4459 0.9665 -3.2174 2135TIP3 H261029 9.830 2.832 10.390 1.0187 -1.8462 3.0536 2136TIP3 OH261030 10.088 11.424 9.881 -0.1440 -0.1723 -0.4000 2136TIP3 H161031 10.030 11.482 9.929 -0.3873 0.1325 -1.0521 2136TIP3 H261032 10.109 11.354 9.943 1.2744 1.3160 0.8875 2137TIP3 OH261033 10.790 2.096 14.013 -0.1863 -0.1874 -0.2100 2137TIP3 H161034 10.790 2.020 13.955 -0.0835 -0.9376 0.7493 2137TIP3 H261035 10.698 2.108 14.037 -0.1454 -0.3051 0.0104 2138TIP3 OH261036 6.379 5.494 9.373 -0.5759 0.3556 0.2187 2138TIP3 H161037 6.313 5.540 9.425 -1.0005 -1.6588 1.5947 2138TIP3 H261038 6.329 5.455 9.301 -0.4839 0.7069 -0.0386 2139TIP3 OH261039 0.883 3.385 14.371 -0.2935 -0.4430 -0.2968 2139TIP3 H161040 0.841 3.456 14.324 -0.3717 -0.1773 0.1718 2139TIP3 H261041 0.848 3.391 14.460 -0.2090 -0.9886 -0.2209 2140TIP3 OH261042 8.501 4.543 12.772 0.3634 0.0568 -0.5926 2140TIP3 H161043 8.449 4.595 12.833 -0.0199 2.0540 -2.4928 2140TIP3 H261044 8.590 4.543 12.809 0.2258 1.5611 -0.2183 2141TIP3 OH261045 10.901 2.572 10.774 0.2205 0.6105 0.4536 2141TIP3 H161046 10.969 2.635 10.751 -1.1946 1.6803 -0.9498 2141TIP3 H261047 10.881 2.590 10.866 0.3902 1.6879 0.2877 2142TIP3 OH261048 9.218 7.421 10.368 -0.1173 0.3186 0.0422 2142TIP3 H161049 9.300 7.428 10.319 0.5016 0.7986 1.1240 2142TIP3 H261050 9.162 7.489 10.331 -0.1676 -0.2228 -0.9269 2143TIP3 OH261051 5.595 3.509 11.464 0.3298 -0.4760 0.0129 2143TIP3 H161052 5.687 3.503 11.439 0.8492 -0.7245 1.8911 2143TIP3 H261053 5.595 3.552 11.550 -1.4483 1.2507 -0.7492 2144TIP3 OH261054 2.851 1.002 11.634 0.0368 -0.1234 0.2434 2144TIP3 H161055 2.947 0.998 11.630 0.0722 0.5342 0.3649 2144TIP3 H261056 2.830 0.965 11.720 0.1239 -1.0548 -0.1258 2145TIP3 OH261057 10.469 4.923 11.760 0.2482 -0.1498 0.1617 2145TIP3 H161058 10.412 4.872 11.818 -2.7029 -0.6114 -2.8139 2145TIP3 H261059 10.533 4.860 11.728 -0.4327 -0.8334 0.1173 2146TIP3 OH261060 1.505 4.130 12.000 0.0375 -0.1640 0.0094 2146TIP3 H161061 1.456 4.209 11.982 0.6959 0.4311 0.7474 2146TIP3 H261062 1.595 4.150 11.972 0.3204 -0.4488 0.6807 2147TIP3 OH261063 7.765 9.608 9.004 0.4700 0.3736 -0.1110 2147TIP3 H161064 7.799 9.586 8.917 -1.0830 -0.4563 -0.5333 2147TIP3 H261065 7.829 9.570 9.065 1.0025 0.0185 -0.8725 2148TIP3 OH261066 3.040 1.761 7.432 -0.2314 0.7372 0.2396 2148TIP3 H161067 2.947 1.743 7.445 -0.3624 1.0975 -0.1479 2148TIP3 H261068 3.048 1.778 7.338 -0.0710 2.2984 0.5039 2149TIP3 OH261069 2.128 4.679 9.082 0.1123 0.1951 -0.0053 2149TIP3 H161070 2.123 4.689 8.987 -2.0926 -0.1347 0.0202 2149TIP3 H261071 2.146 4.586 9.095 1.3965 0.4100 -0.0687 2150TIP3 OH261072 11.491 1.516 13.793 0.4371 0.7735 0.9313 2150TIP3 H161073 11.458 1.548 13.878 0.8965 -0.0862 1.4449 2150TIP3 H261074 11.586 1.514 13.803 0.4100 -1.9127 1.3901 2151TIP3 OH261075 10.081 6.610 9.628 0.2365 -0.4423 -0.0817 2151TIP3 H161076 10.162 6.655 9.653 -1.2612 3.0727 -0.9280 2151TIP3 H261077 10.071 6.628 9.535 -1.9961 0.1573 0.2020 2152TIP3 OH261078 2.464 8.926 7.820 0.1051 0.2409 0.6910 2152TIP3 H161079 2.510 8.964 7.745 0.1062 1.5811 1.3597 2152TIP3 H261080 2.374 8.912 7.788 0.5922 -1.1643 -0.1974 2153TIP3 OH261081 4.684 1.354 13.581 0.8970 -0.0688 0.0161 2153TIP3 H161082 4.595 1.374 13.553 0.7627 0.0232 0.4973 2153TIP3 H261083 4.740 1.395 13.515 0.5736 -1.7621 -1.3900 2154TIP3 OH261084 6.418 11.180 11.270 -0.2344 0.2777 0.2874 2154TIP3 H161085 6.456 11.121 11.205 -0.1122 -0.0279 0.6309 2154TIP3 H261086 6.491 11.202 11.328 -0.8527 -1.4854 1.8329 2155TIP3 OH261087 7.308 1.558 14.057 0.3323 -0.0486 0.5274 2155TIP3 H161088 7.230 1.529 14.009 -0.5617 0.2320 1.7344 2155TIP3 H261089 7.315 1.651 14.037 1.9829 -0.5944 -1.7121 2156TIP3 OH261090 4.832 4.183 14.620 -0.1272 0.1662 -0.0757 2156TIP3 H161091 4.878 4.185 14.536 -1.0315 1.4209 -0.5633 2156TIP3 H261092 4.879 4.246 14.674 -0.5375 0.5750 -0.1889 2157TIP3 OH261093 3.169 9.304 9.620 0.0187 0.0771 0.1360 2157TIP3 H161094 3.255 9.297 9.661 -0.4791 -0.0586 1.1783 2157TIP3 H261095 3.160 9.223 9.569 1.3958 1.0526 -1.7797 2158TIP3 OH261096 11.525 3.495 10.613 0.0134 -1.0959 -0.0692 2158TIP3 H161097 11.475 3.450 10.545 -1.6820 -0.3034 0.5956 2158TIP3 H261098 11.506 3.447 10.693 0.6474 -1.0195 0.1325 2159TIP3 OH261099 6.499 8.604 13.421 -0.4654 -0.4069 -0.0588 2159TIP3 H161100 6.570 8.636 13.364 -1.5978 0.8118 -0.8386 2159TIP3 H261101 6.455 8.537 13.368 0.3260 -1.4900 0.5971 2160TIP3 OH261102 2.161 6.372 12.021 -0.7970 0.0673 0.0193 2160TIP3 H161103 2.144 6.370 12.115 0.9655 2.6366 0.4823 2160TIP3 H261104 2.079 6.342 11.981 -2.2771 0.8570 2.3174 2161TIP3 OH261105 3.330 4.262 12.947 0.1395 -0.3759 0.6479 2161TIP3 H161106 3.262 4.314 12.990 0.6504 0.8376 0.0397 2161TIP3 H261107 3.283 4.196 12.897 -0.5945 0.3279 0.3876 2162TIP3 OH261108 3.678 11.039 7.932 0.0216 0.0980 0.6056 2162TIP3 H161109 3.630 10.991 7.865 2.2711 1.2128 -1.9752 2162TIP3 H261110 3.736 10.974 7.972 1.4095 0.1246 -1.2664 2163TIP3 OH261111 2.321 10.016 10.411 0.3737 0.2785 -0.2865 2163TIP3 H161112 2.245 10.014 10.353 -0.2000 -3.2948 0.3815 2163TIP3 H261113 2.396 10.010 10.352 0.2581 3.3757 -0.9212 2164TIP3 OH261114 7.292 3.529 9.534 -0.1184 -0.4611 -0.0125 2164TIP3 H161115 7.304 3.434 9.541 2.0854 -0.4624 -2.1926 2164TIP3 H261116 7.239 3.540 9.454 -0.6919 0.1462 0.4422 2165TIP3 OH261117 2.106 11.165 12.605 -0.5586 -0.6899 0.0340 2165TIP3 H161118 2.177 11.102 12.595 -0.4261 -0.5661 0.1788 2165TIP3 H261119 2.077 11.184 12.516 -1.2078 -1.6350 0.0183 2166TIP3 OH261120 3.255 4.926 7.966 0.4829 0.0882 -0.1887 2166TIP3 H161121 3.347 4.907 7.983 0.0040 -0.0635 2.8993 2166TIP3 H261122 3.242 5.015 7.998 -0.4118 0.1651 -0.7290 2167TIP3 OH261123 10.951 5.459 11.885 -0.0261 -0.2323 0.1594 2167TIP3 H161124 10.894 5.524 11.844 -0.1511 -0.3242 0.1876 2167TIP3 H261125 11.015 5.437 11.818 0.2880 0.2536 0.2974 2168TIP3 OH261126 1.025 4.443 8.032 0.0153 0.0145 -0.1351 2168TIP3 H161127 0.958 4.428 7.965 -0.5078 0.2089 0.3396 2168TIP3 H261128 1.102 4.397 7.999 -0.5359 -0.7562 -0.3726 2169TIP3 OH261129 5.594 4.991 10.449 0.4095 0.3522 0.1041 2169TIP3 H161130 5.575 4.918 10.391 -1.7917 -0.3690 1.5920 2169TIP3 H261131 5.522 5.053 10.436 0.2174 0.4757 1.5383 2170TIP3 OH261132 10.917 1.630 9.665 -0.6046 0.2869 -0.2782 2170TIP3 H161133 10.893 1.701 9.725 1.6978 -0.0882 1.2353 2170TIP3 H261134 10.884 1.659 9.580 0.2645 3.2604 0.2544 2171TIP3 OH261135 11.145 1.317 11.671 1.0728 0.1371 -0.2941 2171TIP3 H161136 11.180 1.229 11.687 -1.5327 -1.0991 -0.9046 2171TIP3 H261137 11.161 1.331 11.577 0.7808 -0.0404 -0.3724 2172TIP3 OH261138 4.125 6.432 11.304 0.4807 -0.3853 0.2351 2172TIP3 H161139 4.184 6.421 11.379 -1.4026 0.9973 2.0444 2172TIP3 H261140 4.066 6.503 11.331 -1.6041 -1.2798 -1.7077 2173TIP3 OH261141 3.454 2.352 10.179 -0.8757 -0.6581 -0.6172 2173TIP3 H161142 3.408 2.400 10.111 -0.6173 -1.9020 -1.7149 2173TIP3 H261143 3.541 2.392 10.182 -0.4439 -1.4469 -1.9882 2174TIP3 OH261144 8.632 8.381 14.677 -0.3424 0.2019 -0.0755 2174TIP3 H161145 8.613 8.431 14.756 -0.3638 0.1656 -0.0575 2174TIP3 H261146 8.699 8.318 14.703 0.1884 0.6835 -0.2679 2175TIP3 OH261147 11.100 9.479 7.563 -0.1338 -0.1548 0.0979 2175TIP3 H161148 11.015 9.509 7.529 -0.7384 -0.7548 1.0401 2175TIP3 H261149 11.094 9.383 7.559 1.7400 -0.2928 -2.8249 2176TIP3 OH261150 7.018 4.875 14.900 0.1820 0.1217 -0.2433 2176TIP3 H161151 7.105 4.849 14.930 0.2547 -1.3573 -1.6436 2176TIP3 H261152 6.962 4.801 14.923 -0.8041 1.1781 0.9017 2177TIP3 OH261153 5.966 0.394 15.042 0.2052 -0.2845 0.0974 2177TIP3 H161154 6.017 0.436 14.972 1.4161 -1.1167 0.4432 2177TIP3 H261155 5.875 0.419 15.024 0.4045 -0.8920 -2.0806 2178TIP3 OH261156 2.011 5.563 11.805 0.5797 -0.0909 0.3218 2178TIP3 H161157 2.031 5.539 11.714 -0.2588 0.8436 -0.1322 2178TIP3 H261158 2.000 5.479 11.850 0.6200 -0.5706 -0.5390 2179TIP3 OH261159 1.491 8.258 11.920 -0.3192 0.5175 -0.4809 2179TIP3 H161160 1.408 8.286 11.959 -0.0551 0.5005 0.1078 2179TIP3 H261161 1.526 8.193 11.981 1.2162 2.1618 0.5208 2180TIP3 OH261162 8.548 3.366 10.095 -0.1736 0.3826 -0.5571 2180TIP3 H161163 8.501 3.420 10.158 -0.7539 0.4397 -1.0308 2180TIP3 H261164 8.515 3.394 10.010 -0.4802 -0.7083 -0.8154 2181TIP3 OH261165 8.472 5.328 11.621 -0.2937 -0.2920 0.6499 2181TIP3 H161166 8.383 5.358 11.608 -0.0391 -0.3353 -1.6857 2181TIP3 H261167 8.525 5.383 11.563 0.5193 -3.2141 -1.6907 2182TIP3 OH261168 0.084 3.118 9.447 -0.4897 0.3200 0.1953 2182TIP3 H161169 0.111 3.125 9.355 0.8836 -1.6279 0.3870 2182TIP3 H261170 0.127 3.192 9.490 -2.5514 2.3038 -0.9478 2183TIP3 OH261171 7.621 1.020 9.388 0.1720 1.2748 -0.6176 2183TIP3 H161172 7.570 1.088 9.433 0.5211 1.3060 -0.2595 2183TIP3 H261173 7.566 0.994 9.314 -1.8125 -0.8334 1.4092 2184TIP3 OH261174 0.773 6.295 13.280 -1.2247 -0.2425 -0.5493 2184TIP3 H161175 0.763 6.388 13.262 -0.4175 -0.3467 -1.6270 2184TIP3 H261176 0.692 6.255 13.249 -2.0035 0.1845 0.8172 2185TIP3 OH261177 10.273 9.546 8.351 0.1210 0.1843 0.1291 2185TIP3 H161178 10.255 9.505 8.266 1.8062 -0.3438 -0.0204 2185TIP3 H261179 10.225 9.494 8.414 -0.9432 0.4199 -0.4665 2186TIP3 OH261180 11.408 3.999 11.364 -0.0384 -0.3729 0.2779 2186TIP3 H161181 11.418 3.988 11.458 -0.6111 -1.6852 0.2107 2186TIP3 H261182 11.408 3.909 11.329 -1.3124 0.0135 -0.7965 2187TIP3 OH261183 11.535 3.838 14.797 -0.2259 0.3107 -0.6504 2187TIP3 H161184 11.563 3.747 14.810 0.2140 0.4902 -0.2754 2187TIP3 H261185 11.617 3.887 14.791 -0.4049 0.9832 1.3887 2188TIP3 OH261186 0.977 9.342 10.270 -0.0059 0.1929 0.0480 2188TIP3 H161187 0.921 9.397 10.214 0.4672 0.6088 -0.0204 2188TIP3 H261188 0.988 9.261 10.220 -0.5571 0.1001 0.0669 2189TIP3 OH261189 4.044 0.680 11.018 -0.2487 0.0852 0.1051 2189TIP3 H161190 3.998 0.597 11.028 -1.7166 0.8426 -0.1713 2189TIP3 H261191 4.128 0.656 10.977 0.0383 -1.4197 1.4890 2190TIP3 OH261192 6.878 2.098 9.124 -0.1841 -0.2266 0.1749 2190TIP3 H161193 6.870 2.075 9.032 -0.0999 -1.6409 0.5036 2190TIP3 H261194 6.838 2.025 9.171 0.5046 0.0823 1.2874 2191TIP3 OH261195 6.539 11.045 10.663 -0.0463 -0.2208 0.4527 2191TIP3 H161196 6.547 11.115 10.727 2.6996 -0.8378 0.8903 2191TIP3 H261197 6.599 10.977 10.693 0.4354 -1.0566 -2.0811 2192TIP3 OH261198 1.614 3.515 9.121 -0.4039 -0.1148 0.6227 2192TIP3 H161199 1.537 3.477 9.162 0.0469 -0.1156 1.5036 2192TIP3 H261200 1.617 3.605 9.155 0.2751 -0.2821 1.0183 2193TIP3 OH261201 4.200 10.557 8.837 0.1303 0.0385 -0.0517 2193TIP3 H161202 4.186 10.556 8.932 1.9980 -1.5107 0.2624 2193TIP3 H261203 4.167 10.473 8.807 -1.0852 0.7929 -0.9362 2194TIP3 OH261204 2.960 4.113 7.575 -0.0022 0.7914 0.5006 2194TIP3 H161205 2.867 4.097 7.592 0.3556 0.5481 2.4435 2194TIP3 H261206 2.998 4.026 7.562 0.0462 0.8554 0.2084 2195TIP3 OH261207 0.484 3.957 9.508 -0.0004 -0.0292 0.2105 2195TIP3 H161208 0.539 3.893 9.463 0.1459 -1.0002 1.6808 2195TIP3 H261209 0.539 4.036 9.515 0.7147 -0.5402 0.4610 2196TIP3 OH261210 4.773 0.858 7.776 -0.8141 0.2038 -0.8652 2196TIP3 H161211 4.801 0.887 7.690 2.4001 -2.2567 -0.8350 2196TIP3 H261212 4.814 0.918 7.837 -0.3041 -0.0219 -0.9824 2197TIP3 OH261213 6.118 1.900 7.877 0.1658 -0.2387 -0.3218 2197TIP3 H161214 6.193 1.953 7.850 -0.0766 1.2222 1.7110 2197TIP3 H261215 6.067 1.888 7.797 0.7731 1.7288 -1.0553 2198TIP3 OH261216 3.096 9.086 14.557 -0.6317 -0.1148 -0.3367 2198TIP3 H161217 3.102 9.155 14.490 -1.4124 -0.6253 -0.9474 2198TIP3 H261218 3.140 9.011 14.518 -0.7990 -0.3169 -0.1385 2199TIP3 OH261219 10.326 10.949 10.919 -0.0491 -0.3649 0.8608 2199TIP3 H161220 10.379 10.898 10.980 -0.3077 -0.3395 1.1085 2199TIP3 H261221 10.280 11.013 10.974 -0.6240 -0.6329 0.6982 2200TIP3 OH261222 3.170 -0.009 10.421 -0.1182 0.4814 -0.1817 2200TIP3 H161223 3.187 0.065 10.363 1.1618 0.7350 0.4758 2200TIP3 H261224 3.158 0.031 10.508 0.7896 -0.0763 0.2118 2201TIP3 OH261225 5.676 8.959 12.774 0.1243 -0.5064 0.4446 2201TIP3 H161226 5.634 9.005 12.701 0.3732 0.7973 1.0765 2201TIP3 H261227 5.608 8.954 12.841 0.5160 0.2913 0.9236 2202TIP3 OH261228 4.682 9.708 9.780 -0.1999 0.6015 -0.0894 2202TIP3 H161229 4.587 9.706 9.765 -0.0882 -0.7285 -0.7306 2202TIP3 H261230 4.720 9.682 9.697 0.8311 2.7278 -0.3516 2203TIP3 OH261231 2.198 1.775 10.634 -0.3668 -0.0934 0.1627 2203TIP3 H161232 2.216 1.686 10.665 0.5647 0.1164 0.2684 2203TIP3 H261233 2.141 1.813 10.701 -0.2522 -0.4038 0.4359 2204TIP3 OH261234 0.091 0.623 8.159 0.1921 -0.1926 -0.9042 2204TIP3 H161235 0.066 0.532 8.140 -0.7936 0.4092 -2.6661 2204TIP3 H261236 0.130 0.655 8.077 -1.4363 1.6041 -1.0420 2205TIP3 OH261237 2.531 1.300 8.016 0.2072 0.4896 0.0075 2205TIP3 H161238 2.509 1.279 8.107 -1.1157 0.4052 -0.3123 2205TIP3 H261239 2.608 1.357 8.023 0.8813 -0.5097 1.1080 2206TIP3 OH261240 7.135 4.867 12.043 -0.2270 0.4556 -0.0819 2206TIP3 H161241 7.103 4.956 12.053 1.3554 1.0459 -0.0490 2206TIP3 H261242 7.205 4.873 11.978 1.3443 -0.3561 1.4203 2207TIP3 OH261243 10.418 0.490 9.712 0.0701 -0.7436 0.2036 2207TIP3 H161244 10.452 0.541 9.638 0.7259 -0.0574 0.9417 2207TIP3 H261245 10.361 0.552 9.759 0.4852 -0.8326 0.8378 2208TIP3 OH261246 1.731 4.870 10.093 -0.4786 0.2638 -0.6038 2208TIP3 H161247 1.789 4.837 10.024 0.4668 2.4599 -0.9437 2208TIP3 H261248 1.790 4.903 10.161 -1.3845 -0.2783 0.4730 2209TIP3 OH261249 6.152 7.227 11.668 0.3692 0.4582 -0.3645 2209TIP3 H161250 6.159 7.188 11.581 1.0399 0.7068 -0.4243 2209TIP3 H261251 6.200 7.309 11.662 0.8563 0.2431 0.3670 2210TIP3 OH261252 4.296 1.428 11.938 -0.3150 -0.2146 -1.0449 2210TIP3 H161253 4.335 1.512 11.913 -0.7926 0.3619 0.1144 2210TIP3 H261254 4.306 1.424 12.033 1.1837 -2.2209 -1.2187 2211TIP3 OH261255 5.933 4.723 11.283 -0.1221 0.1688 -0.3691 2211TIP3 H161256 5.939 4.745 11.190 -0.1291 -2.6191 -1.1030 2211TIP3 H261257 5.849 4.679 11.292 1.0443 -2.0551 0.3381 2212TIP3 OH261258 9.906 2.405 10.366 0.4786 0.5640 -0.5742 2212TIP3 H161259 9.953 2.460 10.429 0.4016 1.1938 -1.0615 2212TIP3 H261260 9.962 2.328 10.355 -0.2084 -0.2592 1.3768 2213TIP3 OH261261 0.908 8.437 8.954 0.3622 -0.1372 -0.2338 2213TIP3 H161262 0.932 8.439 9.046 0.6144 0.0690 -0.3008 2213TIP3 H261263 0.887 8.529 8.933 1.9199 0.1260 -0.7890 2214TIP3 OH261264 7.180 7.247 8.396 0.4645 -0.1534 -0.7618 2214TIP3 H161265 7.221 7.332 8.407 1.4650 -0.8790 1.9408 2214TIP3 H261266 7.119 7.239 8.469 0.8360 -1.9602 -0.5867 2215TIP3 OH261267 7.705 3.537 14.491 0.5007 0.2329 -0.2551 2215TIP3 H161268 7.748 3.466 14.442 0.1446 -0.4574 0.4062 2215TIP3 H261269 7.698 3.609 14.428 0.7954 -0.3516 -0.9692 2216TIP3 OH261270 7.898 6.262 8.447 -0.9340 0.1200 -0.3044 2216TIP3 H161271 7.850 6.237 8.526 -0.5412 0.6090 0.0972 2216TIP3 H261272 7.971 6.315 8.479 -0.0668 -0.6862 -0.9034 2217TIP3 OH261273 3.596 7.983 9.438 0.1014 0.4183 0.2371 2217TIP3 H161274 3.668 7.952 9.384 0.5262 -0.6417 1.3407 2217TIP3 H261275 3.603 7.931 9.519 -2.1884 -0.0823 0.1866 2218TIP3 OH261276 4.370 0.884 10.168 -0.4907 -0.6229 0.3587 2218TIP3 H161277 4.284 0.908 10.134 0.5061 1.9257 -0.6384 2218TIP3 H261278 4.426 0.959 10.146 1.2648 -0.6998 3.8033 2219TIP3 OH261279 0.570 6.704 9.430 -0.1715 0.5177 -0.2882 2219TIP3 H161280 0.503 6.650 9.473 -1.0879 1.1914 -0.8368 2219TIP3 H261281 0.539 6.794 9.440 -0.0927 0.7447 -1.7837 2220TIP3 OH261282 3.124 3.955 13.381 0.0234 -0.0599 -0.1638 2220TIP3 H161283 3.196 3.955 13.317 0.7075 0.6369 0.5875 2220TIP3 H261284 3.166 3.934 13.464 -0.8554 -0.9081 0.0758 2221TIP3 OH261285 3.402 5.901 10.560 -0.2667 0.1024 0.1132 2221TIP3 H161286 3.438 5.815 10.584 -0.2461 0.0352 -0.1449 2221TIP3 H261287 3.473 5.963 10.577 -0.4949 0.1564 0.9003 2222TIP3 OH261288 10.160 8.656 8.992 -0.4062 0.1117 -0.2620 2222TIP3 H161289 10.168 8.674 9.086 -1.6537 0.7143 -0.2514 2222TIP3 H261290 10.245 8.681 8.955 0.7079 -1.7149 0.9208 2223TIP3 OH261291 4.498 4.114 10.972 -0.7563 0.8995 0.0249 2223TIP3 H161292 4.458 4.199 10.956 -0.9202 0.8608 0.2312 2223TIP3 H261293 4.485 4.098 11.065 -1.8805 0.0588 -0.2516 2224TIP3 OH261294 8.433 2.196 11.057 -0.4254 0.3161 0.2971 2224TIP3 H161295 8.371 2.124 11.061 0.4278 -0.4044 0.8027 2224TIP3 H261296 8.379 2.275 11.050 -1.3561 -0.3981 -0.7273 2225TIP3 OH261297 3.271 2.542 8.056 0.0025 -0.0809 0.2517 2225TIP3 H161298 3.349 2.582 8.018 -0.2567 0.3700 0.1910 2225TIP3 H261299 3.259 2.461 8.006 0.8731 -0.5447 0.7777 2226TIP3 OH261300 9.637 2.941 12.848 -0.2448 0.3647 0.1541 2226TIP3 H161301 9.590 3.021 12.869 -0.6853 0.0873 0.2443 2226TIP3 H261302 9.578 2.895 12.788 0.5677 0.7083 -0.9376 2227TIP3 OH261303 4.210 3.658 9.195 0.2284 -0.1656 0.1733 2227TIP3 H161304 4.246 3.652 9.283 -0.0452 1.3763 0.4076 2227TIP3 H261305 4.152 3.582 9.187 -0.9622 0.5063 1.9000 2228TIP3 OH261306 0.543 5.075 7.793 0.3784 -0.6508 -0.6595 2228TIP3 H161307 0.543 5.030 7.708 -0.0093 -0.6571 -0.6557 2228TIP3 H261308 0.514 5.009 7.855 -2.8141 0.2461 -1.0076 2229TIP3 OH261309 10.398 10.980 12.806 -0.3166 -0.4845 -0.0913 2229TIP3 H161310 10.483 11.010 12.776 0.4959 -1.0434 1.5473 2229TIP3 H261311 10.405 10.885 12.809 -1.6126 -0.6709 -1.6206 2230TIP3 OH261312 0.390 3.988 10.414 0.0562 0.5348 0.0205 2230TIP3 H161313 0.404 4.076 10.450 0.2529 0.6641 -0.3739 2230TIP3 H261314 0.418 3.929 10.484 0.4882 0.7855 0.0586 2231TIP3 OH261315 4.487 2.349 8.642 -0.4631 -0.1050 -0.1047 2231TIP3 H161316 4.403 2.311 8.617 -0.2573 -1.6041 1.3000 2231TIP3 H261317 4.499 2.322 8.733 1.3480 0.4322 -0.1486 2232TIP3 OH261318 8.364 10.948 8.683 0.0980 -0.1874 0.3890 2232TIP3 H161319 8.307 11.025 8.694 0.4221 0.3788 -1.5237 2232TIP3 H261320 8.424 10.973 8.613 -0.0931 -2.3667 -0.6246 2233TIP3 OH261321 1.817 7.177 9.034 -0.4483 0.2931 -0.2921 2233TIP3 H161322 1.764 7.148 9.108 -1.5814 -2.5267 -2.0071 2233TIP3 H261323 1.760 7.238 8.987 -0.2700 0.9901 0.3788 2234TIP3 OH261324 1.565 8.455 10.960 0.1222 0.0111 -0.2996 2234TIP3 H161325 1.470 8.455 10.975 0.2878 1.3719 0.9965 2234TIP3 H261326 1.599 8.391 11.022 -0.1137 -2.7913 -2.7879 2235TIP3 OH261327 4.458 9.086 9.690 0.1790 0.1954 -0.0269 2235TIP3 H161328 4.524 9.136 9.737 -0.8656 -0.9819 2.8859 2235TIP3 H261329 4.508 9.015 9.648 1.0989 1.1122 -0.5298 2236TIP3 OH261330 2.027 9.844 11.142 0.2947 0.1771 0.0701 2236TIP3 H161331 1.952 9.789 11.163 -0.4887 1.3199 0.3032 2236TIP3 H261332 2.036 9.903 11.217 2.1408 -0.6737 0.5894 2237TIP3 OH261333 6.388 2.582 10.569 0.0605 0.5015 0.0474 2237TIP3 H161334 6.370 2.659 10.623 0.4636 -0.2941 1.3445 2237TIP3 H261335 6.317 2.581 10.505 -1.0082 0.9082 1.1864 2238TIP3 OH261336 7.252 5.070 9.398 -0.4552 -0.1511 0.2275 2238TIP3 H161337 7.340 5.045 9.369 -0.2425 1.0157 -0.1759 2238TIP3 H261338 7.198 5.062 9.319 -0.4813 0.2187 0.2099 2239TIP3 OH261339 6.494 2.508 10.992 0.2445 -0.0468 -0.9156 2239TIP3 H161340 6.454 2.552 11.067 0.2893 -2.0074 0.3441 2239TIP3 H261341 6.420 2.475 10.941 0.1983 -0.6610 -0.4708 2240TIP3 OH261342 6.279 4.196 10.193 -0.2968 -0.0158 0.0537 2240TIP3 H161343 6.304 4.287 10.205 -1.4284 -0.0226 3.8594 2240TIP3 H261344 6.184 4.195 10.203 -0.1223 -1.7780 2.4369 2241TIP3 OH261345 0.296 10.948 13.015 0.0280 0.2687 -0.2018 2241TIP3 H161346 0.251 10.936 12.932 -0.4661 0.3376 0.0496 2241TIP3 H261347 0.318 11.042 13.016 0.2509 0.2181 -0.3613 2242TIP3 OH261348 1.211 5.022 12.229 0.2333 -0.4949 -0.5171 2242TIP3 H161349 1.198 5.057 12.141 1.0657 2.2774 0.3614 2242TIP3 H261350 1.305 5.014 12.238 0.2524 0.5954 0.5410 2243TIP3 OH261351 9.335 6.281 11.229 -0.0263 0.2232 0.3517 2243TIP3 H161352 9.410 6.339 11.223 -1.0209 1.4093 -1.3972 2243TIP3 H261353 9.364 6.209 11.286 1.3800 2.1878 2.2735 2244TIP3 OH261354 11.342 3.851 12.850 0.0515 -0.7090 -0.2494 2244TIP3 H161355 11.437 3.857 12.854 -0.0534 0.7936 1.2394 2244TIP3 H261356 11.321 3.858 12.757 1.3555 -0.1696 -0.5171 2245TIP3 OH261357 4.345 6.104 8.572 -0.3037 -0.1371 0.4221 2245TIP3 H161358 4.289 6.167 8.527 0.2898 -0.0281 -0.1812 2245TIP3 H261359 4.411 6.157 8.616 0.1573 -0.3233 -0.0308 2246TIP3 OH261360 0.421 9.719 8.432 0.0127 -0.1582 -0.4444 2246TIP3 H161361 0.479 9.771 8.376 0.5390 0.6574 0.8053 2246TIP3 H261362 0.379 9.657 8.373 1.0831 0.1999 -1.6165 2247TIP3 OH261363 8.513 2.402 7.862 -0.4795 -0.1617 0.1686 2247TIP3 H161364 8.507 2.349 7.782 -0.2989 -0.2923 0.2411 2247TIP3 H261365 8.605 2.398 7.887 -0.6940 -0.8662 0.8823 2248TIP3 OH261366 9.816 3.835 7.512 0.4189 0.2893 -0.4925 2248TIP3 H161367 9.779 3.759 7.557 -1.3197 1.9248 1.0103 2248TIP3 H261368 9.886 3.798 7.459 -1.0989 -2.5278 -0.7799 2249TIP3 OH261369 6.442 11.544 11.537 0.2410 -0.1955 0.0543 2249TIP3 H161370 6.475 11.563 11.449 1.8262 0.1856 0.6984 2249TIP3 H261371 6.488 11.606 11.593 -0.8884 -0.3138 1.1440 2250TIP3 OH261372 5.179 2.538 9.708 0.2162 0.0081 -0.1209 2250TIP3 H161373 5.150 2.572 9.623 -0.5030 -0.8351 -0.2353 2250TIP3 H261374 5.181 2.443 9.696 -0.4362 -0.1580 0.9640 2251TIP3 OH261375 5.764 6.277 10.662 -0.5475 -0.0821 -0.1037 2251TIP3 H161376 5.719 6.338 10.605 -0.4082 0.1098 -0.0115 2251TIP3 H261377 5.759 6.193 10.617 -0.0516 0.1538 -0.6167 2252TIP3 OH261378 9.520 10.876 7.781 0.6921 -0.1549 -0.0361 2252TIP3 H161379 9.579 10.877 7.706 0.2757 -0.1314 -0.3656 2252TIP3 H261380 9.524 10.785 7.813 0.8296 -0.1769 -0.1157 2253TIP3 OH261381 4.614 4.407 13.173 0.0106 0.2957 -0.7437 2253TIP3 H161382 4.673 4.431 13.245 0.3017 -0.4429 -0.7278 2253TIP3 H261383 4.610 4.485 13.118 -0.3828 0.9362 0.1841 2254TIP3 OH261384 5.034 11.055 10.878 0.3329 0.4135 0.0429 2254TIP3 H161385 5.103 11.032 10.817 -0.1826 0.0642 -0.4127 2254TIP3 H261386 4.954 11.051 10.827 0.0903 2.2117 0.1926 2255TIP3 OH261387 9.571 0.333 13.402 -0.4696 -0.2289 0.3903 2255TIP3 H161388 9.492 0.280 13.415 1.1245 -3.0117 -0.4262 2255TIP3 H261389 9.617 0.289 13.331 2.0085 1.0605 1.1071 2256TIP3 OH261390 7.347 7.815 12.997 0.2568 0.1629 -0.2432 2256TIP3 H161391 7.280 7.796 13.063 -0.0515 1.6695 -0.0824 2256TIP3 H261392 7.309 7.784 12.914 -0.1431 -0.0482 0.0181 2257TIP3 OH261393 1.564 1.230 8.049 -0.1114 -0.3815 -0.2201 2257TIP3 H161394 1.658 1.247 8.055 -0.2911 1.0192 -1.2216 2257TIP3 H261395 1.557 1.135 8.063 1.3345 -0.3568 0.9465 2258TIP3 OH261396 6.655 0.500 8.399 0.3151 0.4806 0.9535 2258TIP3 H161397 6.616 0.413 8.395 -0.2430 0.7188 1.2032 2258TIP3 H261398 6.591 0.554 8.445 0.7484 0.9765 0.9920 2259TIP3 OH261399 7.083 6.103 10.246 0.2285 0.3845 0.0118 2259TIP3 H161400 7.079 6.096 10.150 -1.1058 -2.0869 0.1535 2259TIP3 H261401 7.176 6.105 10.267 0.6673 -2.1755 -1.2677 2260TIP3 OH261402 0.738 2.154 12.107 -0.5815 0.4420 0.1847 2260TIP3 H161403 0.758 2.223 12.171 0.8676 -0.0698 0.3062 2260TIP3 H261404 0.821 2.137 12.063 -1.3005 -0.0546 -1.0194 2261TIP3 OH261405 7.926 4.234 14.480 0.1315 -1.0613 0.0572 2261TIP3 H161406 7.942 4.184 14.560 -0.3468 -2.4693 -0.6921 2261TIP3 H261407 7.885 4.171 14.420 -1.6265 0.5229 -0.5198 2262TIP3 OH261408 4.031 8.058 14.720 -0.3490 -0.0054 -0.2067 2262TIP3 H161409 3.956 7.998 14.722 1.0314 -1.8697 -1.5626 2262TIP3 H261410 4.100 8.012 14.767 0.4581 0.9680 -0.4142 2263TIP3 OH261411 11.354 10.139 9.207 0.0069 0.3288 -0.1320 2263TIP3 H161412 11.407 10.217 9.220 -0.6797 0.5676 1.5197 2263TIP3 H261413 11.269 10.172 9.180 0.0815 0.0727 -0.6839 2264TIP3 OH261414 7.887 11.356 10.355 0.3711 -0.2295 0.1054 2264TIP3 H161415 7.848 11.301 10.422 -0.8003 -1.0181 -1.1654 2264TIP3 H261416 7.921 11.432 10.403 -0.4541 -0.7419 1.5663 2265TIP3 OH261417 9.429 7.209 12.782 -0.1645 0.1530 0.4422 2265TIP3 H161418 9.492 7.190 12.851 -0.0389 3.6703 1.4917 2265TIP3 H261419 9.476 7.191 12.701 0.1967 -2.5836 1.1624 2266TIP3 OH261420 4.312 9.788 12.901 0.1530 -0.4340 -0.4309 2266TIP3 H161421 4.229 9.743 12.883 -0.2436 0.3630 -0.6519 2266TIP3 H261422 4.375 9.718 12.914 -0.8015 -1.0918 0.9868 2267TIP3 OH261423 10.890 6.109 11.013 -0.0795 0.1819 0.0939 2267TIP3 H161424 10.949 6.035 11.029 -0.7297 -0.7172 -1.4079 2267TIP3 H261425 10.839 6.117 11.093 2.0230 0.9950 1.4421 2268TIP3 OH261426 0.111 2.655 11.718 0.8776 0.4633 0.4419 2268TIP3 H161427 0.153 2.741 11.711 -0.7524 1.1714 -1.6353 2268TIP3 H261428 0.029 2.672 11.765 1.3360 -0.3162 1.5713 2269TIP3 OH261429 0.529 10.801 14.996 -0.2742 0.4581 -0.1903 2269TIP3 H161430 0.468 10.869 14.968 -1.0738 -0.4093 -0.6365 2269TIP3 H261431 0.570 10.836 15.075 0.1308 1.8870 -0.9906 2270TIP3 OH261432 0.987 9.968 12.376 -0.2967 -0.0222 -0.2298 2270TIP3 H161433 1.053 10.016 12.326 0.5073 -0.2466 0.5914 2270TIP3 H261434 1.036 9.897 12.418 -0.8749 0.3735 1.1736 2271TIP3 OH261435 6.520 2.154 10.760 -0.0954 0.5137 0.1882 2271TIP3 H161436 6.481 2.127 10.843 -1.1925 0.7401 -0.2329 2271TIP3 H261437 6.611 2.174 10.781 -0.1150 -0.3423 1.1455 2272TIP3 OH261438 11.109 5.051 14.863 0.0865 0.0985 -0.6355 2272TIP3 H161439 11.188 5.044 14.917 -0.1839 1.0248 -0.1027 2272TIP3 H261440 11.097 5.145 14.850 -0.5905 -0.0604 -1.2322 2273TIP3 OH261441 4.858 6.640 13.028 -0.3017 0.1232 -0.2670 2273TIP3 H161442 4.834 6.593 12.949 -0.9784 0.5443 -0.3257 2273TIP3 H261443 4.952 6.625 13.038 -0.3151 -0.3710 -0.8498 2274TIP3 OH261444 8.593 6.473 11.627 0.0465 -0.3391 0.0450 2274TIP3 H161445 8.569 6.450 11.716 2.0852 1.0826 1.0379 2274TIP3 H261446 8.589 6.391 11.579 -0.8181 -1.1857 1.4943 2275TIP3 OH261447 9.543 1.212 7.144 -0.1764 0.1547 -0.4207 2275TIP3 H161448 9.611 1.150 7.169 0.7756 0.7983 -1.3204 2275TIP3 H261449 9.574 1.250 7.062 -1.6127 0.4965 -0.8404 2276TIP3 OH261450 10.487 8.767 8.314 -0.5467 -0.0257 -0.1744 2276TIP3 H161451 10.572 8.760 8.358 -0.7421 -0.1233 0.1891 2276TIP3 H261452 10.476 8.682 8.271 0.2135 0.4960 -1.4659 2277TIP3 OH261453 1.268 0.540 9.896 -0.1774 -0.5460 0.0830 2277TIP3 H161454 1.324 0.466 9.869 0.3617 0.2856 -1.1475 2277TIP3 H261455 1.247 0.585 9.815 -1.9869 -0.3496 0.6304 2278TIP3 OH261456 7.153 9.798 10.744 0.2953 -0.3716 -0.0068 2278TIP3 H161457 7.148 9.890 10.718 0.5780 -0.7489 -1.4500 2278TIP3 H261458 7.067 9.781 10.784 -0.3244 0.1382 -1.0637 2279TIP3 OH261459 2.103 10.281 10.184 0.4303 0.0264 0.6301 2279TIP3 H161460 2.059 10.227 10.118 0.4348 0.9626 -0.1609 2279TIP3 H261461 2.196 10.270 10.165 0.4056 1.0860 -0.1897 2280TIP3 OH261462 7.538 2.647 8.476 -0.1739 0.1844 -0.4689 2280TIP3 H161463 7.529 2.555 8.500 0.3991 0.4605 0.9243 2280TIP3 H261464 7.623 2.673 8.512 -1.0143 1.6611 0.5733 2281TIP3 OH261465 1.219 3.493 14.488 0.0135 0.0918 0.0180 2281TIP3 H161466 1.228 3.398 14.482 -1.2826 -0.1760 1.5311 2281TIP3 H261467 1.130 3.507 14.520 -0.0853 1.8689 -0.8738 2282TIP3 OH261468 0.591 6.607 8.124 0.2473 -0.2453 0.2226 2282TIP3 H161469 0.623 6.682 8.075 -1.6579 0.7480 0.3801 2282TIP3 H261470 0.669 6.567 8.162 1.4093 0.9982 -0.7779 2283TIP3 OH261471 7.082 6.450 12.901 -0.2609 -0.0616 -0.1854 2283TIP3 H161472 7.045 6.409 12.823 2.0230 0.1581 -1.4643 2283TIP3 H261473 7.100 6.540 12.875 2.4604 -0.5175 -0.1801 2284TIP3 OH261474 2.585 7.440 13.204 -0.4671 -0.3621 -0.4745 2284TIP3 H161475 2.625 7.435 13.117 -0.3492 -1.0151 -0.3922 2284TIP3 H261476 2.638 7.505 13.251 -1.0676 0.6348 -1.1520 2285TIP3 OH261477 8.200 8.718 11.699 0.4521 -0.4243 0.8256 2285TIP3 H161478 8.157 8.802 11.682 -0.8551 -1.0627 0.8307 2285TIP3 H261479 8.273 8.740 11.757 0.5802 0.7979 0.2295 2286TIP3 OH261480 1.413 4.069 8.782 -0.0578 -0.0319 0.3374 2286TIP3 H161481 1.471 4.115 8.721 -0.4096 0.7756 0.6071 2286TIP3 H261482 1.448 3.980 8.785 1.1758 0.4429 0.5091 2287TIP3 OH261483 3.369 1.591 10.277 0.0985 0.0108 0.2747 2287TIP3 H161484 3.321 1.596 10.194 -0.6426 0.2667 0.7033 2287TIP3 H261485 3.447 1.539 10.257 0.0914 0.3394 -0.6534 2288TIP3 OH261486 1.293 3.706 13.267 -0.3362 -0.2636 0.4971 2288TIP3 H161487 1.207 3.664 13.263 0.6198 -2.2333 -0.8411 2288TIP3 H261488 1.289 3.773 13.199 -0.6926 -0.5700 0.2099 2289TIP3 OH261489 8.411 0.607 11.945 -0.1594 -0.2854 -0.3389 2289TIP3 H161490 8.359 0.654 12.010 0.4740 0.3719 -0.2938 2289TIP3 H261491 8.479 0.562 11.995 -0.1803 -0.4672 -0.4704 2290TIP3 OH261492 11.156 9.831 13.354 -0.0377 -0.1947 0.3390 2290TIP3 H161493 11.171 9.867 13.266 0.2224 -1.3476 -0.1148 2290TIP3 H261494 11.236 9.851 13.402 0.9616 -1.8580 -0.5222 2291TIP3 OH261495 5.951 9.664 13.812 0.2589 0.1064 -0.5263 2291TIP3 H161496 6.002 9.745 13.814 -0.2564 0.4353 -0.4963 2291TIP3 H261497 5.910 9.659 13.899 1.5581 -1.0223 0.0576 2292TIP3 OH261498 2.727 5.719 9.657 -0.4155 0.1264 0.1006 2292TIP3 H161499 2.723 5.695 9.749 -3.3045 -1.6894 -0.3886 2292TIP3 H261500 2.667 5.793 9.649 -0.6562 -0.1158 -0.4010 2293TIP3 OH261501 2.523 5.767 12.010 0.0480 0.3960 -0.2455 2293TIP3 H161502 2.444 5.811 12.042 -0.1000 0.1688 -0.2910 2293TIP3 H261503 2.552 5.713 12.083 -0.5059 -0.4148 -0.6065 2294TIP3 OH261504 3.672 1.251 12.137 -0.8529 0.1093 0.4759 2294TIP3 H161505 3.622 1.328 12.108 1.0341 1.1299 -0.1886 2294TIP3 H261506 3.701 1.209 12.056 -0.5004 -0.3999 0.8568 2295TIP3 OH261507 7.877 9.825 11.065 0.0936 0.1775 -0.2588 2295TIP3 H161508 7.828 9.760 11.116 -0.5168 0.2535 -0.7484 2295TIP3 H261509 7.829 9.833 10.983 0.6552 0.6124 -0.5501 2296TIP3 OH261510 5.790 3.752 11.944 0.2358 0.2608 -0.2564 2296TIP3 H161511 5.788 3.719 12.034 2.1646 1.2081 0.1814 2296TIP3 H261512 5.753 3.840 11.949 -0.8574 -0.1529 -0.6561 2297TIP3 OH261513 9.828 4.352 12.007 -0.0328 0.4381 -0.1020 2297TIP3 H161514 9.789 4.265 12.008 -0.5214 0.6584 0.2908 2297TIP3 H261515 9.829 4.379 12.099 1.6349 0.1824 -0.0122 2298TIP3 OH261516 8.753 3.977 7.923 -0.2268 0.6855 -0.2171 2298TIP3 H161517 8.799 4.039 7.866 -1.0399 1.4175 -0.0922 2298TIP3 H261518 8.785 3.998 8.011 1.0514 -0.4643 -0.3744 2299TIP3 OH261519 10.805 4.012 8.967 0.2795 -0.0959 -0.2997 2299TIP3 H161520 10.840 3.937 9.016 -1.1566 -1.1671 -0.8249 2299TIP3 H261521 10.776 4.072 9.035 -0.3287 -0.9052 0.1848 2300TIP3 OH261522 9.611 6.609 13.180 0.8801 0.0938 -0.4081 2300TIP3 H161523 9.530 6.562 13.196 -0.2009 2.1007 0.3918 2300TIP3 H261524 9.661 6.599 13.260 1.1576 -0.6202 -0.6655 2301TIP3 OH261525 2.677 2.385 8.436 0.1817 0.2424 -0.4041 2301TIP3 H161526 2.748 2.386 8.372 0.2388 -0.4744 -0.3562 2301TIP3 H261527 2.721 2.388 8.521 0.2055 -1.2901 -0.3492 2302TIP3 OH261528 4.656 0.643 10.837 -0.1314 -0.4404 -0.0065 2302TIP3 H161529 4.716 0.571 10.860 0.3181 0.0798 0.5026 2302TIP3 H261530 4.611 0.613 10.758 1.1742 -0.6472 -0.6998 2303TIP3 OH261531 6.531 11.233 14.014 0.2210 0.7204 -0.2772 2303TIP3 H161532 6.440 11.239 14.044 0.6779 1.4529 1.0495 2303TIP3 H261533 6.524 11.214 13.921 -1.3006 1.2715 -0.3091 2304TIP3 OH261534 10.892 4.355 11.442 -0.7255 -0.2470 0.7360 2304TIP3 H161535 10.926 4.303 11.370 0.1906 -0.1596 1.0846 2304TIP3 H261536 10.800 4.370 11.421 -0.7758 -1.2490 0.1937 2305TIP3 OH261537 4.481 6.994 11.040 -0.2504 -0.1724 0.1007 2305TIP3 H161538 4.408 6.990 10.978 -2.6147 0.1277 2.6518 2305TIP3 H261539 4.518 7.081 11.028 -1.0407 0.0935 -0.5043 2306TIP3 OH261540 0.848 10.236 7.628 0.3437 -0.5268 -0.3230 2306TIP3 H161541 0.919 10.223 7.691 0.1926 0.1715 0.0028 2306TIP3 H261542 0.890 10.284 7.556 0.5950 -1.6206 -0.9173 2307TIP3 OH261543 5.750 9.513 9.914 -0.6085 -0.2455 0.1547 2307TIP3 H161544 5.742 9.561 9.997 -0.8683 0.0025 -0.0108 2307TIP3 H261545 5.707 9.429 9.931 0.3588 -0.6623 0.6277 2308TIP3 OH261546 9.071 0.738 13.421 0.6810 0.1463 0.1072 2308TIP3 H161547 9.069 0.834 13.421 -0.7840 0.1423 1.0473 2308TIP3 H261548 9.139 0.716 13.485 0.6656 0.5530 0.2693 2309TIP3 OH261549 9.345 3.055 11.275 -0.2398 0.0560 0.1778 2309TIP3 H161550 9.321 3.021 11.189 -0.6687 -0.7806 0.6187 2309TIP3 H261551 9.370 3.146 11.259 2.2162 -0.7757 -1.2599 2310TIP3 OH261552 8.639 6.283 12.387 -0.3654 0.5474 0.1684 2310TIP3 H161553 8.660 6.304 12.296 -0.7520 -0.8907 -0.2768 2310TIP3 H261554 8.723 6.265 12.428 -0.2457 0.6069 -0.0511 2311TIP3 OH261555 9.159 10.241 10.232 0.2401 -0.0414 0.5295 2311TIP3 H161556 9.176 10.326 10.192 0.3626 -0.2650 0.0929 2311TIP3 H261557 9.074 10.251 10.275 -0.0861 0.0886 -0.1333 2312TIP3 OH261558 7.783 7.212 9.555 0.1278 0.1560 0.2239 2312TIP3 H161559 7.708 7.162 9.586 0.3715 -0.5846 -0.3530 2312TIP3 H261560 7.839 7.223 9.631 -0.6416 0.8771 0.7044 2313TIP3 OH261561 2.912 4.274 12.617 -0.1166 0.6060 0.6209 2313TIP3 H161562 2.822 4.277 12.651 0.3700 -0.2156 2.0516 2313TIP3 H261563 2.963 4.323 12.681 0.3672 1.7297 -0.5815 2314TIP3 OH261564 0.420 6.765 9.862 0.5416 0.2892 -0.2707 2314TIP3 H161565 0.509 6.733 9.849 0.3249 -0.1245 -0.8079 2314TIP3 H261566 0.411 6.839 9.802 0.4885 0.2516 -0.3109 2315TIP3 OH261567 3.739 2.363 8.653 0.7068 -0.5070 -0.1172 2315TIP3 H161568 3.775 2.451 8.650 0.1769 -0.2944 -0.4283 2315TIP3 H261569 3.664 2.366 8.594 0.2211 -0.9617 0.4668 2316TIP3 OH261570 8.871 3.732 9.368 0.3895 -0.0388 -0.4481 2316TIP3 H161571 8.894 3.642 9.393 -0.1991 -0.4940 -1.5055 2316TIP3 H261572 8.777 3.739 9.384 0.6439 0.8073 0.8268 2317TIP3 OH261573 3.735 7.611 10.067 0.4707 -0.2836 -0.1830 2317TIP3 H161574 3.741 7.521 10.034 -1.1468 -0.2581 -0.6166 2317TIP3 H261575 3.642 7.632 10.062 0.7179 1.1216 0.7375 2318TIP3 OH261576 4.265 5.732 7.611 0.0718 -0.3959 0.1318 2318TIP3 H161577 4.305 5.717 7.525 -1.7503 -0.1360 -0.8099 2318TIP3 H261578 4.233 5.823 7.606 2.0078 0.4698 1.9861 2319TIP3 OH261579 6.491 5.479 9.017 -0.6214 -0.0907 0.3519 2319TIP3 H161580 6.530 5.396 8.990 0.3630 0.7960 -1.1192 2319TIP3 H261581 6.509 5.485 9.110 0.3262 -0.9869 0.2480 2320TIP3 OH261582 0.969 4.613 12.623 0.9654 0.0550 0.6928 2320TIP3 H161583 0.924 4.598 12.539 0.9929 -0.9795 0.8540 2320TIP3 H261584 1.050 4.561 12.616 0.8969 -0.1496 1.4181 2321TIP3 OH261585 1.255 11.139 8.201 0.7246 0.7369 0.0305 2321TIP3 H161586 1.343 11.164 8.228 1.4739 -2.4903 1.0806 2321TIP3 H261587 1.267 11.096 8.116 -0.0366 1.2784 -0.3696 2322TIP3 OH261588 6.433 3.961 8.946 -0.4955 0.4244 -0.3439 2322TIP3 H161589 6.339 3.947 8.959 -0.3084 0.0886 0.6685 2322TIP3 H261590 6.437 4.032 8.881 -1.4442 0.1080 -0.7712 2323TIP3 OH261591 9.586 7.877 10.509 0.0293 -0.2749 -0.6245 2323TIP3 H161592 9.635 7.795 10.498 -0.7089 -0.5637 -2.0698 2323TIP3 H261593 9.495 7.849 10.516 -0.0519 0.3240 0.9211 2324TIP3 OH261594 2.544 2.931 7.001 -0.0318 0.5073 -0.3092 2324TIP3 H161595 2.620 2.936 7.058 1.1611 -0.7474 -1.7042 2324TIP3 H261596 2.486 3.001 7.032 0.3879 -0.2961 2.5901 2325TIP3 OH261597 9.067 5.472 10.486 0.2126 -0.1573 0.3165 2325TIP3 H161598 9.031 5.559 10.470 0.2710 -0.5670 -2.5180 2325TIP3 H261599 9.155 5.488 10.519 0.6321 0.8979 -1.2257 2326TIP3 OH261600 2.516 2.778 13.983 0.3259 -0.3320 0.4041 2326TIP3 H161601 2.485 2.702 13.935 -1.1737 0.7250 -0.3860 2326TIP3 H261602 2.503 2.851 13.923 3.1382 0.4124 0.5425 2327TIP3 OH261603 0.273 5.707 14.382 0.1274 -0.4741 -0.4481 2327TIP3 H161604 0.322 5.753 14.314 -0.4971 0.7805 -0.0716 2327TIP3 H261605 0.340 5.679 14.444 0.3623 1.9003 0.4681 2328TIP3 OH261606 2.971 0.734 11.328 0.2586 0.0479 -0.3562 2328TIP3 H161607 2.912 0.809 11.323 0.3070 0.0347 -1.2333 2328TIP3 H261608 2.959 0.700 11.417 -0.8964 0.1751 -0.4510 2329TIP3 OH261609 6.766 0.149 10.180 0.4339 0.0290 0.0413 2329TIP3 H161610 6.759 0.106 10.095 0.1169 -0.0479 0.1054 2329TIP3 H261611 6.709 0.098 10.237 -1.0263 1.3131 -0.1917 2330TIP3 OH261612 0.737 10.198 9.607 0.0815 -0.0817 -0.7072 2330TIP3 H161613 0.700 10.169 9.524 -0.4514 1.0285 -0.8727 2330TIP3 H261614 0.781 10.280 9.586 -2.4554 1.7285 0.5786 2331TIP3 OH261615 5.412 0.483 7.683 0.1703 -0.1972 -0.3294 2331TIP3 H161616 5.431 0.476 7.590 1.5280 2.1608 -0.3173 2331TIP3 H261617 5.419 0.393 7.716 2.9245 -0.7125 -1.9576 2332TIP3 OH261618 10.000 9.559 11.861 0.0737 0.4178 0.3151 2332TIP3 H161619 10.048 9.519 11.933 -0.1481 -0.1496 0.1491 2332TIP3 H261620 9.918 9.589 11.900 -0.8485 -1.5043 -0.0434 2333TIP3 OH261621 8.658 1.210 12.519 -0.8704 -0.0245 -0.3579 2333TIP3 H161622 8.614 1.207 12.434 0.3467 0.0634 -1.0228 2333TIP3 H261623 8.588 1.220 12.583 -1.9838 -1.9308 -1.1853 2334TIP3 OH261624 7.588 6.187 9.154 0.4582 0.1243 0.3992 2334TIP3 H161625 7.667 6.184 9.100 0.2350 -0.3201 0.0956 2334TIP3 H261626 7.516 6.175 9.092 0.0083 2.4057 0.3812 2335TIP3 OH261627 1.235 10.309 10.716 0.0549 -0.5032 0.6238 2335TIP3 H161628 1.323 10.282 10.691 -0.1092 -0.6753 0.2280 2335TIP3 H261629 1.242 10.404 10.730 -0.0969 -0.1992 -1.1797 2336TIP3 OH261630 10.908 1.851 15.273 0.3043 -0.3847 -0.2632 2336TIP3 H161631 10.844 1.922 15.273 0.3160 -0.3673 0.2144 2336TIP3 H261632 10.993 1.896 15.279 0.2875 -0.4490 0.5746 2337TIP3 OH261633 2.413 0.803 11.191 0.3648 0.0876 -0.4243 2337TIP3 H161634 2.388 0.891 11.220 -0.2612 -0.4443 0.7200 2337TIP3 H261635 2.359 0.787 11.114 1.1451 1.0510 -1.1912 2338TIP3 OH261636 5.238 8.827 10.883 0.1766 0.2589 -0.0287 2338TIP3 H161637 5.231 8.877 10.802 -0.7928 -0.0637 -0.1626 2338TIP3 H261638 5.147 8.804 10.905 0.5700 -1.2026 0.1654 2339TIP3 OH261639 1.460 2.185 7.178 -0.1370 -0.5962 -0.1843 2339TIP3 H161640 1.467 2.117 7.245 -1.9103 -0.9345 -0.2868 2339TIP3 H261641 1.383 2.161 7.127 -1.7044 2.1604 0.6198 2340TIP3 OH261642 5.329 9.988 10.618 -0.3502 0.0860 -0.1170 2340TIP3 H161643 5.260 9.940 10.664 -1.2301 1.3982 0.0019 2340TIP3 H261644 5.282 10.048 10.560 0.6775 1.0536 0.0038 2341TIP3 OH261645 4.224 2.309 9.399 -0.7251 0.5233 -0.5010 2341TIP3 H161646 4.199 2.218 9.413 0.9287 -0.3041 -2.4107 2341TIP3 H261647 4.268 2.334 9.480 -1.0050 -0.4463 -0.0341 2342TIP3 OH261648 5.241 3.074 9.979 0.7842 0.3862 -0.0081 2342TIP3 H161649 5.183 3.024 10.036 0.7810 0.5227 0.1111 2342TIP3 H261650 5.289 3.009 9.929 0.1777 0.2779 -0.4616 2343TIP3 OH261651 0.355 1.179 13.167 0.5512 0.2116 -0.1811 2343TIP3 H161652 0.293 1.250 13.184 -0.1305 -0.4821 0.3049 2343TIP3 H261653 0.318 1.104 13.213 1.2071 -0.4892 -0.7806 2344TIP3 OH261654 9.802 5.597 10.453 -0.2477 -0.6581 -0.1912 2344TIP3 H161655 9.706 5.600 10.445 -0.2847 1.2781 0.4658 2344TIP3 H261656 9.828 5.689 10.459 1.7766 -1.0774 -1.4816 2345TIP3 OH261657 6.978 9.233 9.106 -0.3731 0.1793 -0.1113 2345TIP3 H161658 6.891 9.270 9.091 -0.5343 1.5173 3.1991 2345TIP3 H261659 6.963 9.139 9.107 -1.3486 0.2706 -1.5631 2346TIP3 OH261660 7.110 10.597 11.993 -0.0628 0.0074 -0.0625 2346TIP3 H161661 7.141 10.506 11.987 0.5912 0.2294 -0.1260 2346TIP3 H261662 7.080 10.607 12.083 -0.4261 -0.3674 -0.1422 2347TIP3 OH261663 3.773 3.658 12.573 0.6578 0.4250 -0.1210 2347TIP3 H161664 3.763 3.623 12.661 -0.6019 0.6680 -0.1520 2347TIP3 H261665 3.814 3.587 12.523 2.1032 0.5647 0.8284 2348TIP3 OH261666 7.760 1.838 9.436 0.6125 0.3299 0.0440 2348TIP3 H161667 7.794 1.891 9.364 -0.7178 1.2467 0.0554 2348TIP3 H261668 7.690 1.786 9.397 0.3545 0.3111 0.5217 2349TIP3 OH261669 1.406 10.050 7.789 0.2117 0.1775 0.0922 2349TIP3 H161670 1.419 10.018 7.700 0.9344 -1.1676 0.6540 2349TIP3 H261671 1.404 10.146 7.781 -0.6912 0.0563 -1.4725 2350TIP3 OH261672 9.732 9.608 8.308 0.1809 -0.2531 -0.0294 2350TIP3 H161673 9.805 9.597 8.369 1.3550 2.2336 -0.8498 2350TIP3 H261674 9.691 9.690 8.335 -0.6463 -0.2387 -1.2544 2351TIP3 OH261675 8.818 6.696 13.901 0.5144 -0.0247 0.3300 2351TIP3 H161676 8.800 6.630 13.967 0.8739 -0.7154 -0.2540 2351TIP3 H261677 8.742 6.755 13.905 0.2994 -0.3406 1.0034 2352TIP3 OH261678 8.005 5.724 9.329 -0.1107 0.1355 0.0570 2352TIP3 H161679 7.952 5.682 9.261 -1.3025 1.2234 0.2858 2352TIP3 H261680 7.994 5.667 9.406 0.4019 -0.5309 -0.3500 2353TIP3 OH261681 4.251 1.817 12.985 -0.1623 -0.3868 -0.4321 2353TIP3 H161682 4.279 1.885 13.047 0.9475 -0.8684 -0.3888 2353TIP3 H261683 4.162 1.843 12.960 0.6849 1.8590 -1.4476 2354TIP3 OH261684 8.630 7.945 11.296 0.0114 -0.0315 -0.6947 2354TIP3 H161685 8.582 8.022 11.265 -2.4322 -1.2014 -0.0680 2354TIP3 H261686 8.627 7.951 11.391 1.5868 0.1177 -0.6418 2355TIP3 OH261687 9.235 2.225 12.461 0.2199 -0.3596 -0.0399 2355TIP3 H161688 9.238 2.211 12.556 0.3723 -1.8107 -0.2343 2355TIP3 H261689 9.145 2.252 12.444 0.5412 1.3113 0.6623 2356TIP3 OH261690 2.833 4.594 13.306 0.1902 -0.4200 -0.1365 2356TIP3 H161691 2.831 4.686 13.279 0.2307 -0.2954 0.2732 2356TIP3 H261692 2.763 4.587 13.372 0.6160 -0.5255 0.3124 2357TIP3 OH261693 9.118 5.657 11.296 -0.2612 0.7607 -0.0088 2357TIP3 H161694 9.207 5.630 11.317 -0.9430 0.1180 2.3815 2357TIP3 H261695 9.070 5.575 11.285 -1.3730 0.9100 2.8332 2358TIP3 OH261696 2.374 4.643 10.198 -0.2223 -0.1390 -0.0263 2358TIP3 H161697 2.293 4.625 10.245 1.2062 -0.9722 2.2944 2358TIP3 H261698 2.396 4.560 10.155 -1.0562 0.3704 -1.5260 2359TIP3 OH261699 10.828 1.893 8.708 1.0089 -0.1203 0.4196 2359TIP3 H161700 10.861 1.804 8.724 -0.2074 -0.5064 0.8896 2359TIP3 H261701 10.734 1.887 8.724 0.7606 1.0440 -0.4954 2360TIP3 OH261702 11.099 7.558 9.261 0.5471 0.3628 0.3070 2360TIP3 H161703 11.078 7.482 9.315 -1.0499 1.1858 0.8895 2360TIP3 H261704 11.072 7.532 9.173 0.2639 0.1602 0.4518 2361TIP3 OH261705 4.726 10.203 8.787 -0.3114 -0.7295 0.4963 2361TIP3 H161706 4.718 10.213 8.882 0.9363 2.1025 0.3936 2361TIP3 H261707 4.819 10.211 8.769 -0.6777 0.7111 -1.0855 2362TIP3 OH261708 8.858 1.022 12.497 -0.1517 -0.9982 0.2206 2362TIP3 H161709 8.919 1.020 12.570 0.2021 -0.8665 -0.0660 2362TIP3 H261710 8.798 1.094 12.518 0.9545 0.1641 -0.3918 2363TIP3 OH261711 10.037 2.298 10.697 -0.0532 -0.2357 -0.3529 2363TIP3 H161712 10.049 2.219 10.644 -1.2558 -0.9474 0.3917 2363TIP3 H261713 10.030 2.369 10.633 0.3671 -0.8152 -1.0614 2364TIP3 OH261714 3.670 0.855 13.841 0.4258 -0.4722 0.4133 2364TIP3 H161715 3.737 0.805 13.888 -0.6107 -0.9729 1.4116 2364TIP3 H261716 3.676 0.943 13.877 -0.4634 -0.8860 1.6674 2365TIP3 OH261717 6.983 9.498 11.177 -0.3676 -0.2293 0.5433 2365TIP3 H161718 6.911 9.485 11.238 -0.8725 0.7749 0.1942 2365TIP3 H261719 7.031 9.573 11.213 0.7280 -1.1006 0.9631 2366TIP3 OH261720 9.590 4.870 9.997 0.0381 0.6602 -0.6254 2366TIP3 H161721 9.676 4.835 10.019 -0.3960 -0.7981 -1.1418 2366TIP3 H261722 9.569 4.929 10.070 1.5072 1.1387 -0.5505 2367TIP3 OH261723 10.814 4.330 14.919 -0.0811 0.2451 0.1466 2367TIP3 H161724 10.888 4.287 14.960 -0.4328 -1.2080 -0.6814 2367TIP3 H261725 10.764 4.366 14.993 -0.1576 -1.4127 0.9601 2368TIP3 OH261726 4.919 2.742 8.541 0.0788 -0.1326 0.1666 2368TIP3 H161727 4.948 2.825 8.580 -0.7394 0.9096 -1.3275 2368TIP3 H261728 4.878 2.695 8.613 -1.1452 1.6096 0.6878 2369TIP3 OH261729 4.510 11.072 8.917 -0.2304 -0.0408 -0.0292 2369TIP3 H161730 4.426 11.080 8.871 -1.3603 0.6024 2.0171 2369TIP3 H261731 4.549 10.992 8.883 -2.4366 -1.2549 0.0929 2370TIP3 OH261732 0.916 4.051 7.687 -0.1377 0.3958 0.1272 2370TIP3 H161733 0.848 4.039 7.621 0.6366 0.5403 -0.7182 2370TIP3 H261734 0.965 4.128 7.657 -0.2329 0.9307 1.2850 2371TIP3 OH261735 9.542 3.341 9.092 -0.4604 -0.2695 0.1854 2371TIP3 H161736 9.559 3.247 9.086 -1.6879 -0.3863 -2.8841 2371TIP3 H261737 9.448 3.347 9.106 -0.3742 0.5250 0.4320 2372TIP3 OH261738 7.423 4.209 14.140 0.5822 -0.3919 -0.1898 2372TIP3 H161739 7.456 4.296 14.162 -0.7387 0.0940 -0.0147 2372TIP3 H261740 7.380 4.221 14.055 2.0948 -1.3337 -1.1223 2373TIP3 OH261741 9.391 7.030 10.730 -0.6766 -0.3404 -0.3588 2373TIP3 H161742 9.364 7.080 10.652 -1.2485 -0.5808 -0.3244 2373TIP3 H261743 9.312 7.028 10.784 0.2734 1.6238 1.2157 2374TIP3 OH261744 4.020 7.977 11.593 0.3046 0.4580 -0.0465 2374TIP3 H161745 4.034 7.887 11.622 -1.3352 0.0775 -0.3090 2374TIP3 H261746 4.051 7.978 11.502 0.1462 0.0873 -0.1085 2375TIP3 OH261747 1.435 4.943 8.583 -0.3042 -0.5052 -0.2574 2375TIP3 H161748 1.452 4.898 8.666 -0.8512 0.0810 0.1835 2375TIP3 H261749 1.343 4.968 8.588 0.0566 0.9228 -0.3540 2376TIP3 OH261750 3.062 9.061 8.685 0.5899 0.2301 0.0814 2376TIP3 H161751 3.001 9.127 8.652 2.0961 0.6509 -2.0712 2376TIP3 H261752 3.035 8.980 8.643 -0.3806 -0.2827 1.6153 2377TIP3 OH261753 4.851 8.944 12.970 0.1338 -0.6767 -0.2630 2377TIP3 H161754 4.775 8.995 12.997 1.7475 1.7397 0.0207 2377TIP3 H261755 4.907 8.942 13.047 0.7488 -1.7248 -0.7089 2378TIP3 OH261756 4.113 3.703 12.682 -0.0156 0.4237 -0.8088 2378TIP3 H161757 4.096 3.740 12.768 0.7505 -1.7113 0.3581 2378TIP3 H261758 4.109 3.608 12.696 0.4866 0.0095 -3.0583 2379TIP3 OH261759 9.786 9.938 11.561 0.2360 -0.3448 0.4342 2379TIP3 H161760 9.798 9.906 11.651 -0.0730 2.6425 1.6416 2379TIP3 H261761 9.694 9.963 11.556 0.3153 -0.2210 -0.6415 2380TIP3 OH261762 6.006 9.802 8.530 0.3248 -0.1269 0.7415 2380TIP3 H161763 6.008 9.886 8.576 1.3194 -0.8767 2.1366 2380TIP3 H261764 5.974 9.740 8.595 0.0798 -0.9265 -0.1258 2381TIP3 OH261765 5.621 1.487 7.619 0.2729 0.8248 0.2779 2381TIP3 H161766 5.562 1.522 7.552 0.7953 2.0971 0.4457 2381TIP3 H261767 5.706 1.526 7.599 0.8192 -0.1314 0.6773 2382TIP3 OH261768 2.644 2.432 11.348 0.2156 0.2002 -0.1683 2382TIP3 H161769 2.685 2.437 11.434 -0.4232 0.7597 0.1180 2382TIP3 H261770 2.620 2.340 11.338 1.9196 -0.2273 -0.5451 2383TIP3 OH261771 6.472 5.764 10.363 -0.1732 -0.0136 -0.2459 2383TIP3 H161772 6.481 5.837 10.424 1.1320 -0.4171 0.0843 2383TIP3 H261773 6.378 5.758 10.345 -0.3466 1.4446 0.0750 2384TIP3 OH261774 4.982 11.044 13.290 0.5461 0.1668 -0.7652 2384TIP3 H161775 5.004 11.016 13.201 0.2624 -0.1125 -0.7506 2384TIP3 H261776 4.921 10.976 13.321 0.1368 0.6121 -0.5938 2385TIP3 OH261777 8.495 6.003 10.372 -0.2657 0.4222 -0.7817 2385TIP3 H161778 8.505 6.097 10.387 3.4859 0.5138 -2.6595 2385TIP3 H261779 8.583 5.967 10.387 -0.6952 -2.1806 -3.5222 2386TIP3 OH261780 4.810 9.390 7.636 0.0562 0.5826 -0.3503 2386TIP3 H161781 4.792 9.331 7.563 1.0288 0.5263 -0.5524 2386TIP3 H261782 4.723 9.416 7.667 -0.4234 -1.1331 -0.1161 2387TIP3 OH261783 0.582 6.148 9.589 -0.1569 -0.0735 0.3086 2387TIP3 H161784 0.618 6.078 9.535 -2.2321 -0.0899 -1.1723 2387TIP3 H261785 0.659 6.198 9.619 1.1895 -1.4278 -0.7446 2388TIP3 OH261786 6.605 9.955 11.750 0.3419 0.2621 0.1810 2388TIP3 H161787 6.654 10.035 11.767 1.8641 -0.1917 -1.6686 2388TIP3 H261788 6.513 9.981 11.754 0.7942 2.0307 -0.0258 2389TIP3 OH261789 10.592 8.909 13.473 -0.2073 0.2954 0.0215 2389TIP3 H161790 10.506 8.874 13.450 -0.0520 -0.4922 0.6058 2389TIP3 H261791 10.654 8.850 13.430 0.0809 -0.9249 2.0095 2390TIP3 OH261792 6.162 7.713 7.550 -0.4668 -1.0740 0.0403 2390TIP3 H161793 6.140 7.624 7.577 1.3119 -0.9430 2.2738 2390TIP3 H261794 6.258 7.713 7.543 -0.5201 0.3632 -1.1491 2391TIP3 OH261795 4.876 2.893 8.327 0.7104 0.0458 0.2322 2391TIP3 H161796 4.788 2.883 8.290 1.2427 0.3141 -1.1881 2391TIP3 H261797 4.880 2.829 8.398 -1.1307 1.0393 1.3233 2392TIP3 OH261798 9.647 2.691 9.375 -0.4995 -0.6748 -0.2046 2392TIP3 H161799 9.724 2.700 9.430 -1.1855 1.1323 0.5429 2392TIP3 H261800 9.604 2.776 9.380 -0.5375 -0.3481 -3.6714 2393TIP3 OH261801 3.419 8.816 11.776 -0.2035 0.3828 -0.2854 2393TIP3 H161802 3.362 8.868 11.719 -0.1878 0.8550 0.1182 2393TIP3 H261803 3.472 8.764 11.716 -1.9306 -1.0375 -0.6360 2394TIP3 OH261804 0.638 9.035 12.935 0.5820 -0.3492 0.2949 2394TIP3 H161805 0.608 9.081 12.857 0.5584 0.8176 0.9681 2394TIP3 H261806 0.733 9.050 12.937 0.6625 -0.8304 0.2058 2395TIP3 OH261807 1.332 1.762 13.003 0.0478 -0.5251 -0.5913 2395TIP3 H161808 1.414 1.751 13.051 -0.9646 1.4211 1.8079 2395TIP3 H261809 1.356 1.818 12.929 1.1265 -1.1964 -0.7749 2396TIP3 OH261810 10.881 5.314 12.133 0.6764 0.0314 0.7046 2396TIP3 H161811 10.925 5.359 12.060 -0.3202 0.5933 0.4153 2396TIP3 H261812 10.950 5.265 12.177 1.2303 -0.7142 -0.9131 2397TIP3 OH261813 10.969 1.523 11.262 -1.0065 0.5297 0.1516 2397TIP3 H161814 10.973 1.470 11.183 0.0153 -0.8441 1.0704 2397TIP3 H261815 11.038 1.589 11.250 1.5821 -1.7718 1.2369 2398TIP3 OH261816 1.201 9.978 10.389 0.2496 -0.2815 -0.6660 2398TIP3 H161817 1.215 9.918 10.315 -1.4214 -0.2298 -1.0624 2398TIP3 H261818 1.255 9.942 10.460 -1.3400 -2.7955 -0.6187 2399TIP3 OH261819 0.379 3.107 8.951 0.1563 0.2833 -0.3977 2399TIP3 H161820 0.314 3.157 8.902 -0.4564 1.0749 1.1921 2399TIP3 H261821 0.384 3.149 9.036 0.3127 -1.7877 0.6788 2400TIP3 OH261822 5.950 7.956 11.140 -0.1922 0.3384 -0.3736 2400TIP3 H161823 5.999 8.037 11.154 -0.4598 0.3630 0.4602 2400TIP3 H261824 5.901 7.943 11.221 -0.7207 -0.2677 -0.7816 2401TIP3 OH261825 8.067 8.755 10.349 -0.3898 -0.1286 0.0187 2401TIP3 H161826 8.008 8.780 10.420 0.3216 -1.8924 1.2860 2401TIP3 H261827 8.009 8.740 10.274 -1.3051 0.2439 0.6350 2402TIP3 OH261828 0.609 0.107 13.503 0.0405 -0.4410 0.0190 2402TIP3 H161829 0.629 0.078 13.592 0.9269 -1.6330 -0.5344 2402TIP3 H261830 0.695 0.115 13.461 -0.2416 1.6290 -0.3164 2403TIP3 OH261831 4.957 11.202 7.622 0.2492 -0.0125 -0.4420 2403TIP3 H161832 5.045 11.192 7.658 -0.5558 -0.1731 1.5903 2403TIP3 H261833 4.941 11.296 7.623 0.8833 0.1588 -2.1703 2404TIP3 OH261834 8.572 10.627 12.794 0.4787 0.4825 -0.1680 2404TIP3 H161835 8.645 10.608 12.852 -0.1334 -0.0936 0.4226 2404TIP3 H261836 8.590 10.577 12.714 -0.0938 -1.0139 0.6054 2405TIP3 OH261837 8.562 3.325 8.473 0.2296 0.1219 0.7282 2405TIP3 H161838 8.562 3.410 8.516 2.0076 -0.2604 1.6011 2405TIP3 H261839 8.597 3.265 8.539 -1.3041 -1.3751 0.2506 2406TIP3 OH261840 11.579 7.871 13.732 -0.0049 0.5713 -0.4846 2406TIP3 H161841 11.544 7.928 13.801 0.5586 0.6448 -0.2586 2406TIP3 H261842 11.549 7.783 13.756 0.3238 0.5746 -0.0548 2407TIP3 OH261843 6.425 10.531 8.611 -0.3603 -0.2507 0.1652 2407TIP3 H161844 6.359 10.600 8.614 -0.2349 -0.1568 1.3817 2407TIP3 H261845 6.507 10.577 8.595 -0.2664 -0.0875 1.0481 2408TIP3 OH261846 1.724 0.399 11.128 -0.1286 0.1819 0.2989 2408TIP3 H161847 1.677 0.319 11.153 -1.1895 0.4785 -0.6457 2408TIP3 H261848 1.811 0.388 11.166 0.2651 -2.1171 -1.0509 2409TIP3 OH261849 4.723 1.133 9.183 -0.1431 0.6385 0.0175 2409TIP3 H161850 4.791 1.079 9.225 0.4305 1.9934 0.8736 2409TIP3 H261851 4.769 1.177 9.111 -0.5531 0.1942 -0.5266 2410TIP3 OH261852 1.826 8.016 9.670 0.0327 0.0548 -0.1727 2410TIP3 H161853 1.790 7.970 9.745 0.3179 -1.2658 -0.8182 2410TIP3 H261854 1.774 8.096 9.664 -1.0582 -0.5889 0.4599 2411TIP3 OH261855 2.660 0.732 11.444 -0.0590 -0.3515 0.0555 2411TIP3 H161856 2.610 0.662 11.402 0.8644 -0.8241 -0.2917 2411TIP3 H261857 2.671 0.798 11.376 0.9191 -0.8463 -0.2780 2412TIP3 OH261858 8.064 2.576 8.563 0.3944 0.5336 0.2943 2412TIP3 H161859 8.097 2.487 8.576 0.6385 0.3330 -1.5217 2412TIP3 H261860 7.970 2.570 8.579 0.6481 0.3667 1.9678 2413TIP3 OH261861 9.110 2.544 8.940 0.3313 0.2265 -0.0822 2413TIP3 H161862 9.153 2.568 8.858 0.4247 -1.1763 -0.4682 2413TIP3 H261863 9.092 2.451 8.931 -1.7299 0.5111 0.5627 2414TIP3 OH261864 5.448 4.545 13.857 0.0238 -0.2612 -0.4615 2414TIP3 H161865 5.370 4.590 13.825 1.1506 1.3297 -1.1365 2414TIP3 H261866 5.496 4.521 13.778 0.4500 -0.7927 -0.0471 2415TIP3 OH261867 3.447 8.795 10.976 -0.3625 0.1165 -0.4417 2415TIP3 H161868 3.455 8.880 11.020 -0.5492 -0.4720 0.7640 2415TIP3 H261869 3.391 8.744 11.034 3.6667 -2.5574 1.5033 2416TIP3 OH261870 5.708 4.381 9.648 0.4479 -0.2218 -0.0155 2416TIP3 H161871 5.684 4.288 9.640 -1.9307 0.3460 -0.0941 2416TIP3 H261872 5.675 4.421 9.567 -0.5289 1.0591 0.9835 2417TIP3 OH261873 5.439 8.630 10.894 -0.0514 0.7461 -0.9157 2417TIP3 H161874 5.521 8.676 10.876 0.6447 -0.3729 -0.7215 2417TIP3 H261875 5.372 8.698 10.890 1.0442 1.9576 0.3861 2418TIP3 OH261876 9.298 5.824 11.604 -0.6252 0.2004 -0.0327 2418TIP3 H161877 9.352 5.808 11.527 0.0921 1.1393 0.2596 2418TIP3 H261878 9.358 5.810 11.678 -1.0581 0.2243 0.3233 2419TIP3 OH261879 9.216 4.063 9.305 -0.3064 -0.4537 -0.5750 2419TIP3 H161880 9.123 4.050 9.324 0.0397 -1.4035 0.5482 2419TIP3 H261881 9.257 4.071 9.390 0.4304 1.8978 -1.0579 2420TIP3 OH261882 4.662 0.249 13.761 0.0798 0.4338 -0.1312 2420TIP3 H161883 4.711 0.233 13.681 -1.2437 -2.1575 -0.5379 2420TIP3 H261884 4.590 0.306 13.734 1.6479 2.6522 0.0801 2421TIP3 OH261885 6.803 8.505 13.622 -0.0861 -0.5165 0.0689 2421TIP3 H161886 6.891 8.492 13.658 -0.2384 0.0122 0.6453 2421TIP3 H261887 6.807 8.468 13.534 0.7665 -0.3391 0.0284 2422TIP3 OH261888 9.808 9.401 10.501 -0.2313 -0.5861 1.0284 2422TIP3 H161889 9.716 9.397 10.529 -1.3932 -0.3457 -2.1867 2422TIP3 H261890 9.826 9.495 10.494 0.0359 -0.6333 1.0776 2423TIP3 OH261891 7.181 5.216 9.644 -0.3268 -0.2737 1.0592 2423TIP3 H161892 7.220 5.196 9.559 0.8541 -1.3401 1.8090 2423TIP3 H261893 7.252 5.257 9.693 0.1516 -2.8555 2.6906 2424TIP3 OH261894 8.492 10.832 6.986 -0.2887 0.0841 -0.0137 2424TIP3 H161895 8.445 10.756 6.951 -0.9255 1.2240 -1.7372 2424TIP3 H261896 8.580 10.798 7.005 -0.1210 -0.8262 -2.0864 2425TIP3 OH261897 3.673 11.403 13.473 -0.7807 0.0441 -0.1048 2425TIP3 H161898 3.684 11.341 13.400 -1.7791 0.4967 -0.6672 2425TIP3 H261899 3.629 11.478 13.434 -2.6473 -0.2841 1.2435 2426TIP3 OH261900 0.176 2.217 12.996 -0.1910 0.1194 0.0355 2426TIP3 H161901 0.155 2.133 13.036 -0.8780 0.6447 0.7930 2426TIP3 H261902 0.103 2.234 12.936 -1.0627 1.0898 1.3340 2427TIP3 OH261903 6.035 4.795 10.703 -0.0347 -0.6596 0.1146 2427TIP3 H161904 6.097 4.868 10.709 0.7691 -1.3420 0.3272 2427TIP3 H261905 5.993 4.793 10.789 0.0363 -0.5230 0.1538 2428TIP3 OH261906 0.743 5.711 13.099 0.0616 -0.6359 -0.0893 2428TIP3 H161907 0.789 5.657 13.036 0.5936 1.4133 -1.5583 2428TIP3 H261908 0.664 5.739 13.053 1.0162 1.8305 -0.3969 2429TIP3 OH261909 0.475 4.735 13.227 0.2056 -0.2616 0.3364 2429TIP3 H161910 0.438 4.747 13.315 -0.8883 -0.0594 -0.1303 2429TIP3 H261911 0.533 4.810 13.215 -1.1820 0.8149 0.1355 2430TIP3 OH261912 8.331 4.126 10.727 0.4550 0.0861 0.1009 2430TIP3 H161913 8.346 4.203 10.672 0.2754 1.3234 1.7185 2430TIP3 H261914 8.276 4.069 10.673 0.3819 1.1821 -1.0451 2431TIP3 OH261915 2.104 2.105 9.870 0.2399 1.0999 0.0699 2431TIP3 H161916 2.151 2.024 9.888 -0.0107 0.7484 -0.7765 2431TIP3 H261917 2.067 2.131 9.954 1.5867 1.1665 0.6610 2432TIP3 OH261918 4.861 4.105 11.427 0.1437 0.5656 -0.0585 2432TIP3 H161919 4.768 4.113 11.409 0.3082 0.2463 -1.0906 2432TIP3 H261920 4.904 4.145 11.351 0.8643 -1.2868 -0.6806 2433TIP3 OH261921 8.042 0.011 14.623 -0.4054 -0.6849 0.4298 2433TIP3 H161922 7.975 -0.014 14.686 0.8225 1.3196 2.7298 2433TIP3 H261923 8.036 0.106 14.618 0.7155 -0.6607 -1.1447 2434TIP3 OH261924 4.911 2.584 10.128 0.5143 -0.8477 0.0920 2434TIP3 H161925 4.857 2.654 10.091 -0.6394 -1.2786 0.8858 2434TIP3 H261926 4.849 2.531 10.179 1.7325 -1.2589 1.1912 2435TIP3 OH261927 3.746 3.568 8.258 -0.8844 0.2570 -0.3476 2435TIP3 H161928 3.737 3.506 8.186 -0.9618 -2.5646 1.8831 2435TIP3 H261929 3.835 3.602 8.251 -0.3960 -1.0950 -0.9660 2436TIP3 OH261930 8.794 0.137 10.728 0.3389 0.6235 -0.2696 2436TIP3 H161931 8.759 0.169 10.812 0.1916 2.5824 -1.0113 2436TIP3 H261932 8.868 0.195 10.710 -0.7335 1.4436 -2.3431 2437TIP3 OH261933 3.556 3.985 13.984 0.1101 -0.1061 -0.3925 2437TIP3 H161934 3.491 4.053 13.998 0.2718 -0.0276 -0.0202 2437TIP3 H261935 3.545 3.925 14.057 -1.4742 -1.6518 -1.8102 2438TIP3 OH261936 1.567 2.612 14.537 0.2205 0.0359 0.0712 2438TIP3 H161937 1.613 2.641 14.459 1.5157 -0.0749 0.7603 2438TIP3 H261938 1.627 2.549 14.578 -2.0285 -2.9666 -0.8570 2439TIP3 OH261939 4.496 3.160 7.980 0.2480 -0.0270 -0.0681 2439TIP3 H161940 4.421 3.151 8.038 -0.2034 0.5422 -0.5455 2439TIP3 H261941 4.572 3.151 8.037 -0.1175 -2.6571 0.1493 2440TIP3 OH261942 7.693 8.443 7.879 -0.1780 -0.4634 -0.8887 2440TIP3 H161943 7.717 8.446 7.971 -0.2178 -0.7916 -0.8678 2440TIP3 H261944 7.654 8.529 7.861 1.0459 0.1020 -0.9357 2441TIP3 OH261945 2.920 6.944 12.543 0.9137 -0.3836 -0.1647 2441TIP3 H161946 3.012 6.934 12.565 0.6265 -2.8608 0.1898 2441TIP3 H261947 2.897 6.863 12.497 -1.2440 -0.1443 0.3659 2442TIP3 OH261948 1.372 3.755 7.293 -0.0309 0.2116 0.1180 2442TIP3 H161949 1.422 3.675 7.282 -0.6976 -0.1612 -0.2431 2442TIP3 H261950 1.281 3.729 7.278 -0.1691 1.1945 -0.8606 2443TIP3 OH261951 9.369 3.235 12.207 -0.2732 0.9372 -0.0025 2443TIP3 H161952 9.422 3.162 12.178 2.5566 2.7153 0.3241 2443TIP3 H261953 9.364 3.225 12.302 3.7521 3.2116 0.6381 2444TIP3 OH261954 6.336 4.920 8.676 0.5301 0.0699 -0.3060 2444TIP3 H161955 6.262 4.980 8.665 0.2000 -0.6113 -2.3412 2444TIP3 H261956 6.317 4.848 8.616 2.8021 -0.1759 -0.8234 2445TIP3 OH261957 10.914 7.193 11.599 -1.3351 -0.0250 -0.0361 2445TIP3 H161958 10.930 7.100 11.617 -0.6789 -0.9682 -4.3862 2445TIP3 H261959 10.822 7.207 11.622 -1.3364 -1.5840 1.0721 2446TIP3 OH261960 4.835 0.861 10.260 0.6557 0.5405 -0.3568 2446TIP3 H161961 4.826 0.903 10.345 0.0550 0.9943 -0.6395 2446TIP3 H261962 4.927 0.833 10.257 0.3448 -0.7659 1.0225 2447TIP3 OH261963 10.392 4.472 12.040 0.3235 0.5568 -0.3351 2447TIP3 H161964 10.388 4.397 11.981 1.5363 1.5768 -1.7947 2447TIP3 H261965 10.348 4.442 12.120 -1.2158 -0.9399 -1.6547 2448TIP3 OH261966 3.457 0.786 8.490 -0.6945 -0.0888 -0.3758 2448TIP3 H161967 3.422 0.873 8.470 0.6865 0.1912 -1.8192 2448TIP3 H261968 3.404 0.726 8.436 -1.1063 -0.0602 -0.0095 2449TIP3 OH261969 3.621 3.351 11.411 0.0415 0.0470 -0.0270 2449TIP3 H161970 3.651 3.350 11.319 -1.1281 0.6735 -0.4373 2449TIP3 H261971 3.537 3.305 11.409 -0.9019 1.6880 0.3753 2450TIP3 OH261972 7.236 6.767 9.168 0.0790 0.0047 0.3809 2450TIP3 H161973 7.238 6.694 9.229 -0.0664 0.5055 0.9928 2450TIP3 H261974 7.328 6.785 9.149 0.1040 -0.9002 -0.4781 2451TIP3 OH261975 10.628 8.417 11.862 -0.1906 0.5967 1.0445 2451TIP3 H161976 10.617 8.322 11.862 1.2155 0.4001 0.0521 2451TIP3 H261977 10.561 8.449 11.802 -1.3507 0.3587 2.1701 2452TIP3 OH261978 10.894 6.550 11.685 -0.4771 0.1865 0.1664 2452TIP3 H161979 10.924 6.512 11.768 -1.5089 -1.3506 -0.1291 2452TIP3 H261980 10.943 6.502 11.618 0.3785 1.4457 -0.1566 2453TIP3 OH261981 1.829 11.001 10.483 -0.5914 -0.7828 0.4268 2453TIP3 H161982 1.829 11.063 10.410 -0.8659 0.4032 1.3964 2453TIP3 H261983 1.882 11.044 10.550 0.8724 -2.4985 0.4221 2454TIP3 OH261984 10.243 1.334 8.716 -0.5621 0.1435 -0.7456 2454TIP3 H161985 10.277 1.246 8.731 -2.6529 -0.6607 -0.4936 2454TIP3 H261986 10.240 1.373 8.804 -1.8622 -0.4181 -0.5142 2455TIP3 OH261987 2.049 1.948 11.422 0.1226 0.4100 -0.2465 2455TIP3 H161988 2.054 1.853 11.418 0.4131 0.4333 -0.4467 2455TIP3 H261989 2.099 1.971 11.500 1.1494 0.4832 -0.9189 2456TIP3 OH261990 5.119 10.482 13.139 -0.2009 0.5813 0.2829 2456TIP3 H161991 5.155 10.542 13.073 -1.7714 0.0048 -1.1670 2456TIP3 H261992 5.123 10.532 13.221 1.1866 1.5674 -0.3342 2457TIP3 OH261993 3.616 1.349 8.202 0.2082 0.2015 0.4846 2457TIP3 H161994 3.589 1.408 8.272 0.6307 2.2324 -0.9434 2457TIP3 H261995 3.678 1.401 8.150 1.1612 -1.7838 -0.4723 2458TIP3 OH261996 10.435 8.076 10.872 -0.0804 -0.1656 0.3091 2458TIP3 H161997 10.507 8.088 10.933 -1.0031 0.8210 1.2514 2458TIP3 H261998 10.476 8.081 10.785 1.1367 -0.8242 0.8234 2459TIP3 OH261999 3.620 11.198 10.391 -0.4343 -0.4101 0.2202 2459TIP3 H162000 3.631 11.193 10.486 0.8770 -1.0599 0.0452 2459TIP3 H262001 3.698 11.157 10.355 0.1747 1.8175 -1.1682 2460TIP3 OH262002 1.171 10.440 12.925 -0.2103 0.0340 -0.3022 2460TIP3 H162003 1.202 10.350 12.915 -1.9025 -0.3990 -2.2349 2460TIP3 H262004 1.200 10.466 13.013 0.5963 -2.2497 0.1661 2461TIP3 OH262005 6.768 2.633 14.131 -0.2083 0.1826 -0.5740 2461TIP3 H162006 6.724 2.717 14.121 0.0780 0.5787 1.1346 2461TIP3 H262007 6.788 2.605 14.042 0.1259 2.1534 -1.1637 2462TIP3 OH262008 0.148 10.704 14.355 0.1828 0.6823 0.2344 2462TIP3 H162009 0.170 10.666 14.440 0.0890 0.7554 0.2932 2462TIP3 H262010 0.174 10.796 14.363 -1.4164 1.1309 0.8156 2463TIP3 OH262011 0.632 4.142 8.188 0.2761 0.3040 -0.7050 2463TIP3 H162012 0.590 4.200 8.124 0.7748 -0.3172 -1.6204 2463TIP3 H262013 0.681 4.201 8.245 -0.4525 0.8980 -0.6678 2464TIP3 OH262014 4.292 10.409 10.016 -0.2697 -0.0445 -0.2170 2464TIP3 H162015 4.209 10.377 9.981 0.0003 -0.0472 -0.8725 2464TIP3 H262016 4.290 10.385 10.108 -0.6789 -0.7028 -0.3892 2465TIP3 OH262017 10.635 4.127 13.551 -0.3780 0.2897 -0.3889 2465TIP3 H162018 10.627 4.040 13.592 -1.0358 0.3846 -0.2950 2465TIP3 H262019 10.556 4.134 13.498 0.1880 0.4071 -1.2232 2466TIP3 OH262020 1.990 5.812 7.984 0.6432 0.1968 -0.0393 2466TIP3 H162021 1.924 5.831 8.051 1.4537 -1.5792 1.3328 2466TIP3 H262022 1.948 5.836 7.902 -0.7890 1.4287 0.9951 2467TIP3 OH262023 4.042 7.176 14.506 -0.1571 0.6345 0.3160 2467TIP3 H162024 4.080 7.257 14.540 -0.0314 0.4959 0.5051 2467TIP3 H262025 4.099 7.153 14.432 -1.0040 1.4698 -0.6266 2468TIP3 OH262026 6.132 5.103 11.522 0.5521 0.1401 0.2172 2468TIP3 H162027 6.176 5.027 11.484 -1.1911 -0.6445 -0.3072 2468TIP3 H262028 6.202 5.151 11.567 1.4974 -2.3643 1.5875 2469TIP3 OH262029 1.737 1.875 12.900 0.2626 0.2417 -0.0560 2469TIP3 H162030 1.693 1.810 12.845 1.9553 -0.6889 -0.3773 2469TIP3 H262031 1.830 1.866 12.878 0.5147 3.3719 -0.7521 2470TIP3 OH262032 4.339 6.734 10.054 -0.3952 -0.0592 0.4867 2470TIP3 H162033 4.270 6.771 9.999 0.1289 -0.9306 -0.8060 2470TIP3 H262034 4.410 6.798 10.050 -1.1035 0.8697 1.8718 2471TIP3 OH262035 2.991 3.947 8.652 -0.3259 -0.2924 -0.0037 2471TIP3 H162036 3.078 3.925 8.684 -0.7374 -1.3534 0.4172 2471TIP3 H262037 3.000 3.947 8.556 -0.0707 -1.3174 0.0130 2472TIP3 OH262038 2.651 11.578 10.690 -0.2505 0.0644 0.8720 2472TIP3 H162039 2.575 11.628 10.720 -0.2970 -1.0159 2.7084 2472TIP3 H262040 2.656 11.503 10.750 1.1629 -0.9042 -0.3665 2473TIP3 OH262041 8.727 10.149 11.001 0.4561 -0.0024 0.5795 2473TIP3 H162042 8.752 10.241 11.009 -2.2383 0.7650 1.4714 2473TIP3 H262043 8.709 10.136 10.908 -2.4198 1.4778 0.7965 2474TIP3 OH262044 9.503 2.512 8.097 0.6606 0.2848 -0.3653 2474TIP3 H162045 9.482 2.532 8.006 -0.2723 -1.8274 -0.6802 2474TIP3 H262046 9.599 2.521 8.101 0.9350 -1.1888 -2.0444 2475TIP3 OH262047 10.890 7.300 10.584 -0.1216 0.1598 0.5553 2475TIP3 H162048 10.826 7.338 10.644 -0.4908 0.5242 -0.0742 2475TIP3 H262049 10.895 7.208 10.611 0.1646 0.4434 1.5373 2476TIP3 OH262050 3.462 5.733 11.688 -0.0861 -0.0336 0.1076 2476TIP3 H162051 3.384 5.714 11.740 -0.3527 -1.0945 -0.6274 2476TIP3 H262052 3.452 5.824 11.660 -0.9100 -0.0638 0.2899 2477TIP3 OH262053 11.126 0.053 7.927 -0.0873 -0.3246 0.0928 2477TIP3 H162054 11.195 0.040 7.862 -1.1706 -1.4445 -0.8887 2477TIP3 H262055 11.045 0.031 7.880 -0.9478 -0.7168 1.6977 2478TIP3 OH262056 9.429 10.139 9.640 0.0979 0.1435 -0.1995 2478TIP3 H162057 9.453 10.169 9.552 0.3857 2.5386 0.6388 2478TIP3 H262058 9.335 10.122 9.636 0.4107 -1.5845 -1.4098 2479TIP3 OH262059 0.816 6.919 8.873 0.4380 -0.2519 0.3228 2479TIP3 H162060 0.881 6.875 8.818 0.7008 -2.2408 2.0875 2479TIP3 H262061 0.847 6.906 8.963 -2.0666 -0.7916 1.1955 2480TIP3 OH262062 3.142 10.094 10.691 0.0387 0.2550 -0.1082 2480TIP3 H162063 3.136 10.052 10.777 1.4861 -0.2360 -0.2150 2480TIP3 H262064 3.115 10.027 10.629 -3.2732 1.2968 0.0338 2481TIP3 OH262065 8.510 6.532 12.811 0.0602 -0.0490 0.9265 2481TIP3 H162066 8.506 6.545 12.716 -1.1387 -0.0371 0.9673 2481TIP3 H262067 8.566 6.602 12.843 1.5294 -0.8024 0.0979 2482TIP3 OH262068 4.394 6.302 10.684 0.2681 -0.4978 0.3128 2482TIP3 H162069 4.446 6.223 10.673 0.7121 -0.0914 -0.7290 2482TIP3 H262070 4.404 6.349 10.600 -2.2568 -0.6971 -0.1859 2483TIP3 OH262071 4.043 7.531 10.022 0.3664 -0.2449 -0.1673 2483TIP3 H162072 3.989 7.454 10.037 0.2354 -0.2398 -0.5939 2483TIP3 H262073 4.119 7.498 9.973 0.1721 -0.0594 -0.5995 2484TIP3 OH262074 10.967 4.989 11.970 -0.7823 -0.4727 0.3246 2484TIP3 H162075 10.965 4.960 12.062 1.3256 -0.9582 0.2729 2484TIP3 H262076 11.036 5.055 11.968 -1.8306 0.6324 -0.6508 2485TIP3 OH262077 1.605 1.215 9.431 -0.3416 0.2818 0.1970 2485TIP3 H162078 1.678 1.248 9.483 -1.5935 0.0221 2.2669 2485TIP3 H262079 1.632 1.128 9.402 1.7788 1.7397 -2.7330 2486TIP3 OH262080 1.405 10.276 10.145 -0.4552 0.1436 -0.0967 2486TIP3 H162081 1.474 10.212 10.163 -0.3881 -0.0118 -0.8637 2486TIP3 H262082 1.341 10.263 10.215 0.6752 0.8696 1.1236 2487TIP3 OH262083 2.747 1.985 9.735 0.2438 -0.1935 0.2155 2487TIP3 H162084 2.730 2.078 9.748 1.1439 0.0117 -0.0055 2487TIP3 H262085 2.677 1.941 9.783 -0.4919 0.5981 -0.1255 2488TIP3 OH262086 8.667 2.275 10.944 0.0004 0.3123 -0.2742 2488TIP3 H162087 8.706 2.218 10.878 -1.0215 0.3251 -0.9109 2488TIP3 H262088 8.586 2.230 10.970 -0.4395 1.0992 -0.2484 2489TIP3 OH262089 7.036 0.229 12.008 -0.7476 -0.0835 -0.4863 2489TIP3 H162090 7.039 0.138 11.978 -1.1658 -0.8167 1.5334 2489TIP3 H262091 6.943 0.248 12.020 -0.5894 -0.0152 0.7877 2490TIP3 OH262092 8.149 5.180 9.255 -0.2418 0.4292 -0.1265 2490TIP3 H162093 8.066 5.190 9.302 -1.0037 0.4751 -1.4424 2490TIP3 H262094 8.146 5.247 9.186 0.7438 0.2040 -0.4105 2491TIP3 OH262095 8.433 3.565 12.875 -0.8315 0.3220 0.4501 2491TIP3 H162096 8.469 3.481 12.902 -1.9534 0.0564 1.1696 2491TIP3 H262097 8.508 3.612 12.837 0.9146 0.7308 3.9849 2492TIP3 OH262098 6.729 5.030 10.101 -0.0210 -0.1888 -0.1546 2492TIP3 H162099 6.727 5.115 10.058 -0.0967 0.9944 2.0331 2492TIP3 H262100 6.819 5.000 10.089 -0.1217 -0.0557 -1.3650 2493TIP3 OH262101 3.054 8.168 14.165 0.5517 0.3068 0.1621 2493TIP3 H162102 3.088 8.093 14.117 -1.1537 0.3993 -1.2919 2493TIP3 H262103 3.109 8.241 14.137 -2.0211 0.9819 -4.1266 2494TIP3 OH262104 3.830 5.932 9.808 -0.4312 0.1460 0.0634 2494TIP3 H162105 3.882 5.854 9.826 0.0259 0.7277 1.4689 2494TIP3 H262106 3.748 5.918 9.856 -0.7962 0.0571 -0.5820 2495TIP3 OH262107 6.122 2.171 10.760 -0.0685 -0.0212 1.5101 2495TIP3 H162108 6.092 2.221 10.684 2.0680 -0.4454 0.2899 2495TIP3 H262109 6.163 2.235 10.818 0.9384 -0.0454 0.8587 2496TIP3 OH262110 2.148 8.033 9.181 0.0112 -0.3515 -0.1634 2496TIP3 H162111 2.170 7.956 9.130 0.5371 0.5267 -1.2979 2496TIP3 H262112 2.123 8.099 9.117 0.4968 0.7243 0.7061 2497TIP3 OH262113 1.009 10.401 8.932 0.0490 -0.2858 -0.0816 2497TIP3 H162114 0.961 10.382 9.013 -1.1579 -0.9186 -0.9204 2497TIP3 H262115 0.977 10.487 8.906 1.4886 0.5681 0.8290 2498TIP3 OH262116 2.441 3.476 7.391 0.0149 -0.6618 0.0883 2498TIP3 H162117 2.442 3.382 7.372 -0.0248 -0.5028 -0.7445 2498TIP3 H262118 2.482 3.516 7.314 0.1017 -0.0024 0.4751 2499TIP3 OH262119 8.595 4.103 14.071 -0.0543 -0.3122 -0.2194 2499TIP3 H162120 8.573 4.183 14.119 -1.3555 0.1045 -1.4331 2499TIP3 H262121 8.651 4.133 14.000 3.1457 -1.1206 1.7567 2500TIP3 OH262122 0.556 8.142 11.095 0.1213 -0.3933 0.0061 2500TIP3 H162123 0.614 8.148 11.019 -2.0185 2.7323 -1.5958 2500TIP3 H262124 0.576 8.220 11.147 -1.5419 -0.0969 0.2386 2501TIP3 OH262125 3.954 0.194 9.266 0.0506 0.3191 -0.6865 2501TIP3 H162126 3.863 0.179 9.240 -0.8618 0.9085 1.8409 2501TIP3 H262127 3.966 0.288 9.253 -0.8046 0.8604 1.7902 2502TIP3 OH262128 0.104 7.235 14.020 -0.0422 -0.4653 0.0968 2502TIP3 H162129 0.120 7.291 14.096 0.2761 -0.9595 0.3963 2502TIP3 H262130 0.053 7.290 13.960 -0.5865 -0.1848 0.8031 2503TIP3 OH262131 11.324 7.757 8.821 0.0137 0.4912 -0.2136 2503TIP3 H162132 11.280 7.785 8.901 -0.0985 -0.4131 0.0546 2503TIP3 H262133 11.418 7.766 8.841 0.0060 -0.3959 0.2847 2504TIP3 OH262134 1.908 0.656 7.994 0.6379 -0.2628 0.1859 2504TIP3 H162135 1.853 0.688 8.065 0.5039 1.3510 -0.5820 2504TIP3 H262136 1.964 0.590 8.034 0.1891 0.2151 1.6606 2505TIP3 OH262137 6.047 10.920 8.251 0.2355 -0.6179 0.2003 2505TIP3 H162138 6.080 10.973 8.324 0.9216 0.4673 -0.8501 2505TIP3 H262139 5.952 10.919 8.264 0.3401 -0.4105 1.0810 2506TIP3 OH262140 4.262 3.634 7.550 0.2833 -0.1558 -0.0876 2506TIP3 H162141 4.282 3.646 7.642 -0.6564 1.7926 -0.0900 2506TIP3 H262142 4.207 3.709 7.527 -1.5793 -1.8923 -1.6277 2507TIP3 OH262143 0.257 3.932 7.633 0.0416 -0.1831 -0.0679 2507TIP3 H162144 0.208 4.014 7.641 -0.7049 -0.5803 -0.4451 2507TIP3 H262145 0.330 3.953 7.575 1.0716 0.7342 1.4805 2508TIP3 OH262146 7.873 10.920 12.882 -0.1278 0.3613 0.4640 2508TIP3 H162147 7.960 10.949 12.912 -1.0305 1.7656 1.8644 2508TIP3 H262148 7.864 10.959 12.794 0.4221 0.7259 0.5613 2509TIP3 OH262149 3.640 2.662 10.454 -0.0691 0.8322 -0.2099 2509TIP3 H162150 3.709 2.665 10.521 -0.1743 -0.8295 0.0294 2509TIP3 H262151 3.581 2.733 10.478 -1.4241 -1.1167 3.0449 2510TIP3 OH262152 8.124 6.522 13.000 0.2313 -0.4969 0.3490 2510TIP3 H162153 8.142 6.488 13.088 -0.4812 -0.1794 0.6244 2510TIP3 H262154 8.136 6.616 13.007 -1.5332 -0.2609 0.5648 2511TIP3 OH262155 3.143 1.363 11.890 -0.7478 0.4246 0.1502 2511TIP3 H162156 3.053 1.394 11.876 -1.0849 -1.1068 -1.5719 2511TIP3 H262157 3.137 1.268 11.876 1.3985 0.4790 -1.5767 2512TIP3 OH262158 11.404 6.316 13.528 -0.3839 -0.7915 0.2254 2512TIP3 H162159 11.329 6.326 13.586 -0.9067 1.2176 -0.6984 2512TIP3 H262160 11.473 6.368 13.568 -0.8955 1.0087 -1.1164 2513TIP3 OH262161 11.417 5.351 11.572 0.2855 0.1849 -0.2060 2513TIP3 H162162 11.371 5.402 11.506 1.0402 0.5515 -0.4568 2513TIP3 H262163 11.471 5.289 11.522 0.4294 0.0824 0.0720 2514TIP3 OH262164 10.137 9.915 13.134 0.0362 -0.2464 0.4378 2514TIP3 H162165 10.163 9.848 13.196 1.2881 -0.0202 0.1719 2514TIP3 H262166 10.210 9.976 13.132 -0.4553 0.3356 -0.4355 2515TIP3 OH262167 10.373 10.886 11.620 0.1342 -0.5245 -0.2196 2515TIP3 H162168 10.381 10.957 11.684 0.3718 -1.3459 0.6787 2515TIP3 H262169 10.441 10.823 11.643 -0.8617 -1.6497 -0.2049 2516TIP3 OH262170 1.843 5.869 11.092 -0.0809 -0.3743 -0.0112 2516TIP3 H162171 1.937 5.853 11.080 0.0200 0.5429 -0.5466 2516TIP3 H262172 1.839 5.921 11.172 -0.1416 -0.4543 0.0375 2517TIP3 OH262173 9.291 5.133 12.828 -0.5317 -0.3881 0.1389 2517TIP3 H162174 9.233 5.157 12.756 1.6793 1.0634 -1.2650 2517TIP3 H262175 9.279 5.038 12.838 -1.4146 -0.5020 -1.6585 2518TIP3 OH262176 6.300 4.970 9.021 -0.1564 -0.2155 0.2182 2518TIP3 H162177 6.351 5.045 8.989 -1.4144 0.6330 0.1574 2518TIP3 H262178 6.367 4.906 9.048 0.9616 1.2803 1.1430 2519TIP3 OH262179 8.309 7.375 11.000 -0.0177 0.3392 -0.0241 2519TIP3 H162180 8.343 7.296 10.957 -0.9941 -0.2190 0.2061 2519TIP3 H262181 8.345 7.447 10.948 0.6242 -0.2620 -0.4377 2520TIP3 OH262182 10.789 6.433 12.522 0.4711 0.5928 0.3584 2520TIP3 H162183 10.820 6.476 12.442 0.7257 0.6706 0.4953 2520TIP3 H262184 10.726 6.367 12.492 2.6769 -1.3995 -0.1864 2521TIP3 OH262185 1.756 10.915 9.126 -0.0639 0.5918 -0.3668 2521TIP3 H162186 1.802 10.864 9.193 0.1518 -0.4828 -1.3037 2521TIP3 H262187 1.663 10.903 9.145 0.0002 0.4599 -0.1355 2522TIP3 OH262188 5.409 2.803 9.022 0.1153 0.3733 0.0566 2522TIP3 H162189 5.456 2.775 9.100 -0.4252 -0.0588 0.2283 2522TIP3 H262190 5.463 2.874 8.986 0.6691 0.1785 0.4917 2523TIP3 OH262191 5.754 2.859 8.962 0.3539 -0.2073 -0.2555 2523TIP3 H162192 5.839 2.869 9.005 -0.6490 3.2924 1.2601 2523TIP3 H262193 5.698 2.819 9.029 0.3913 -1.1630 -0.7657 2524TIP3 OH262194 4.421 6.135 8.205 0.2580 -0.1595 0.4588 2524TIP3 H162195 4.454 6.085 8.280 0.3470 -0.8675 -0.0446 2524TIP3 H262196 4.363 6.074 8.160 -1.0613 0.7887 0.8311 2525TIP3 OH262197 11.322 8.240 8.229 -0.2981 -0.3457 0.5526 2525TIP3 H162198 11.339 8.239 8.323 1.0806 0.5917 0.3516 2525TIP3 H262199 11.404 8.210 8.190 -0.7755 -0.4911 -0.3586 2526TIP3 OH262200 8.643 11.059 13.536 -0.1103 -0.5075 0.1096 2526TIP3 H162201 8.691 11.014 13.606 0.5191 0.5676 0.3963 2526TIP3 H262202 8.663 11.152 13.549 -1.0256 -0.1771 -0.7264 2527TIP3 OH262203 1.510 9.585 11.961 0.1959 0.2258 -0.2829 2527TIP3 H162204 1.597 9.614 11.989 1.1766 -3.5190 1.1224 2527TIP3 H262205 1.454 9.604 12.036 0.2064 0.9265 -0.4478 2528TIP3 OH262206 10.046 4.841 14.941 0.1940 -0.1890 0.1821 2528TIP3 H162207 10.061 4.748 14.958 0.6215 0.0431 1.1344 2528TIP3 H262208 10.030 4.879 15.028 -2.2564 0.2340 -0.3753 2529TIP3 OH262209 10.689 8.859 6.934 0.4968 0.0502 -0.1076 2529TIP3 H162210 10.738 8.919 6.877 -0.0299 2.5714 1.9364 2529TIP3 H262211 10.598 8.887 6.925 -0.1524 -2.0631 -0.8725 2530TIP3 OH262212 7.064 10.928 12.234 0.3355 0.4693 0.2855 2530TIP3 H162213 7.098 10.892 12.152 1.0879 0.7675 0.4603 2530TIP3 H262214 6.985 10.877 12.252 -0.3779 1.0352 -1.1206 2531TIP3 OH262215 9.883 11.188 11.489 -0.2042 0.2488 -0.1032 2531TIP3 H162216 9.862 11.255 11.554 1.2544 0.6807 -0.0225 2531TIP3 H262217 9.978 11.179 11.495 -0.2332 -0.8713 -1.0579 2532TIP3 OH262218 5.074 7.109 10.659 0.2234 0.2050 0.1619 2532TIP3 H162219 5.152 7.090 10.710 0.5937 -1.3232 -0.8916 2532TIP3 H262220 5.030 7.024 10.650 -1.5762 1.0208 0.7165 2533TIP3 OH262221 9.805 4.645 11.199 -0.0964 -0.3486 0.1091 2533TIP3 H162222 9.754 4.564 11.193 -0.2742 -0.1817 -0.7402 2533TIP3 H262223 9.869 4.627 11.269 0.0431 -1.3227 -0.2468 2534TIP3 OH262224 1.960 1.661 8.887 0.1253 0.1738 -0.2086 2534TIP3 H162225 1.931 1.736 8.835 0.5812 -0.1274 -0.9077 2534TIP3 H262226 1.954 1.692 8.978 -1.2087 0.5167 -0.3880 2535TIP3 OH262227 7.969 3.988 13.129 0.5851 -0.4826 0.4476 2535TIP3 H162228 7.932 3.927 13.193 -2.3210 -0.0879 -0.7499 2535TIP3 H262229 7.928 4.072 13.149 1.6734 0.2644 -0.3055 2536TIP3 OH262230 11.425 7.438 10.536 0.3291 0.0923 0.4768 2536TIP3 H162231 11.420 7.433 10.441 0.4288 -0.9263 0.5211 2536TIP3 H262232 11.449 7.529 10.554 0.6441 0.2055 -0.4843 2537TIP3 OH262233 11.400 7.012 10.129 -0.0310 0.4310 0.4589 2537TIP3 H162234 11.460 7.045 10.061 -0.8012 -1.1284 -1.0299 2537TIP3 H262235 11.314 7.040 10.100 -0.4636 -1.0002 0.2980 2538TIP3 OH262236 5.400 9.444 9.498 -0.2235 -0.0866 0.6111 2538TIP3 H162237 5.458 9.479 9.566 -0.7922 0.3960 0.8637 2538TIP3 H262238 5.311 9.459 9.533 -0.5182 0.0753 -0.1960 2539TIP3 OH262239 3.926 8.656 13.428 -0.0975 -0.0649 -0.4427 2539TIP3 H162240 3.961 8.605 13.501 -1.4249 2.4882 2.1848 2539TIP3 H262241 3.998 8.714 13.403 -0.2938 0.5056 0.3009 2540TIP3 OH262242 3.990 0.857 10.265 0.4208 0.4904 0.8262 2540TIP3 H162243 3.895 0.853 10.253 0.4410 2.0230 -0.2665 2540TIP3 H262244 4.013 0.947 10.241 2.5635 -0.7291 -2.4930 2541TIP3 OH262245 1.669 2.929 8.361 0.0407 0.4391 -0.0462 2541TIP3 H162246 1.686 2.944 8.454 3.0084 -0.4015 -0.3418 2541TIP3 H262247 1.753 2.900 8.326 -0.4123 2.6299 -3.4304 2542TIP3 OH262248 6.406 0.129 14.599 -0.4160 0.2408 -0.1180 2542TIP3 H162249 6.442 0.170 14.520 2.0657 0.1477 0.8660 2542TIP3 H262250 6.483 0.100 14.648 -1.9348 -1.3044 1.5118 2543TIP3 OH262251 1.127 11.178 7.775 0.2225 0.2991 -0.3178 2543TIP3 H162252 1.210 11.220 7.752 1.5113 -2.4332 -1.1111 2543TIP3 H262253 1.083 11.241 7.832 2.5934 2.0706 -0.2931 2544TIP3 OH262254 8.839 9.332 13.274 0.1875 -0.7257 -0.5012 2544TIP3 H162255 8.749 9.314 13.249 0.4989 -0.5687 -1.8025 2544TIP3 H262256 8.885 9.347 13.191 1.3478 -0.5145 0.1511 2545TIP3 OH262257 2.980 2.168 9.308 -0.3861 0.0768 0.3916 2545TIP3 H162258 2.902 2.217 9.281 -0.0049 0.6716 0.3490 2545TIP3 H262259 3.036 2.169 9.230 0.7473 1.8427 1.1661 2546TIP3 OH262260 11.035 0.120 11.165 0.3391 0.0231 -0.1740 2546TIP3 H162261 10.977 0.074 11.104 -0.0442 -1.1746 1.0171 2546TIP3 H262262 10.975 0.160 11.228 0.6985 1.7669 -0.8821 2547TIP3 OH262263 7.260 2.130 14.407 -0.2259 0.3462 0.3544 2547TIP3 H162264 7.263 2.215 14.450 -0.9473 0.9287 -0.7042 2547TIP3 H262265 7.216 2.072 14.470 -2.0889 1.3977 0.0858 2548TIP3 OH262266 6.476 8.617 8.151 0.8125 -0.3197 -0.1072 2548TIP3 H162267 6.510 8.658 8.231 -0.6589 0.1505 0.2984 2548TIP3 H262268 6.389 8.654 8.140 0.5548 -1.2346 -1.3171 2549TIP3 OH262269 5.758 4.312 9.253 0.0526 -0.2088 -0.4068 2549TIP3 H162270 5.725 4.226 9.279 -0.6288 0.4495 0.9882 2549TIP3 H262271 5.848 4.296 9.224 -0.0415 -1.3688 -0.0955 2550TIP3 OH262272 10.436 11.083 11.186 -0.2802 -0.2088 0.4384 2550TIP3 H162273 10.367 11.117 11.129 1.5142 0.8715 -1.2087 2550TIP3 H262274 10.433 11.139 11.263 -0.2937 0.8030 -0.2768 2551TIP3 OH262275 5.105 6.024 12.715 0.4031 -0.1294 -0.0992 2551TIP3 H162276 5.173 5.965 12.685 0.4963 0.6846 -1.5763 2551TIP3 H262277 5.023 5.980 12.693 0.4383 1.0274 -2.9856 2552TIP3 OH262278 2.144 4.160 10.292 -0.5811 -0.2200 -0.5674 2552TIP3 H162279 2.093 4.079 10.290 -1.0874 0.1084 -1.3069 2552TIP3 H262280 2.233 4.132 10.310 -0.7850 -0.9264 -0.6413 2553TIP3 OH262281 3.582 6.871 10.187 0.4459 0.0571 -0.0112 2553TIP3 H162282 3.643 6.800 10.165 0.2468 -0.0411 -0.2420 2553TIP3 H262283 3.556 6.854 10.277 0.6666 0.0307 0.0481 2554TIP3 OH262284 2.819 6.819 9.326 -0.1994 0.5792 -0.3332 2554TIP3 H162285 2.873 6.785 9.397 -0.6343 0.5890 -0.0017 2554TIP3 H262286 2.730 6.817 9.359 -0.6049 -0.8133 -1.3979 2555TIP3 OH262287 10.988 1.497 9.259 0.2426 -0.3241 0.0438 2555TIP3 H162288 10.939 1.464 9.334 -3.1318 0.2677 -1.6670 2555TIP3 H262289 11.024 1.419 9.217 -3.5129 -1.5949 -1.2538 2556TIP3 OH262290 5.546 2.424 10.094 0.0875 -0.1139 0.0704 2556TIP3 H162291 5.469 2.368 10.090 0.1595 -0.1567 -0.7790 2556TIP3 H262292 5.591 2.397 10.174 -0.8209 -0.0221 0.6246 2557TIP3 OH262293 7.079 1.766 13.477 0.0718 -0.4307 -0.2309 2557TIP3 H162294 7.066 1.758 13.571 0.8428 -0.1656 -0.0931 2557TIP3 H262295 7.005 1.817 13.446 -0.7111 -1.3479 0.0738 2558TIP3 OH262296 10.708 3.536 14.217 0.1574 0.3464 -0.3700 2558TIP3 H162297 10.719 3.505 14.307 -0.6708 -0.0342 -0.3874 2558TIP3 H262298 10.791 3.517 14.174 -0.0419 -1.1163 -0.1542 2559TIP3 OH262299 7.328 6.069 12.603 -0.0417 0.0906 0.2149 2559TIP3 H162300 7.336 6.071 12.508 1.0540 0.1945 0.3006 2559TIP3 H262301 7.239 6.101 12.620 -0.7051 -1.1324 -0.8154 2560TIP3 OH262302 5.368 1.409 10.798 0.3132 -0.5239 -0.4079 2560TIP3 H162303 5.278 1.377 10.795 -0.4762 1.1943 2.0346 2560TIP3 H262304 5.409 1.359 10.870 0.3429 0.8194 0.5415 2561TIP3 OH262305 4.574 2.917 7.787 -0.0697 0.1271 -0.1096 2561TIP3 H162306 4.504 2.904 7.724 -0.9103 -0.8589 0.9784 2561TIP3 H262307 4.652 2.932 7.734 -0.2222 -3.1865 -1.4600 2562TIP3 OH262308 0.142 10.543 11.711 -0.4281 -0.2104 -0.0192 2562TIP3 H162309 0.136 10.636 11.690 -0.7365 -0.3535 -0.5886 2562TIP3 H262310 0.235 10.529 11.731 -0.5382 0.4029 0.9965 2563TIP3 OH262311 7.513 7.520 10.727 -0.0471 0.1378 -0.0078 2563TIP3 H162312 7.603 7.511 10.696 -0.0260 0.5235 -0.0638 2563TIP3 H262313 7.519 7.508 10.822 0.4545 2.6174 0.3320 2564TIP3 OH262314 4.777 5.961 12.042 0.5424 -0.2075 0.0932 2564TIP3 H162315 4.758 5.871 12.017 -0.1597 -0.6561 2.0862 2564TIP3 H262316 4.859 5.956 12.092 0.8775 0.3778 -0.3780 2565TIP3 OH262317 8.494 1.410 8.521 -0.2136 0.3158 -0.1617 2565TIP3 H162318 8.507 1.425 8.615 1.5320 -0.2670 -0.2645 2565TIP3 H262319 8.427 1.343 8.516 1.0560 -1.1006 0.7806 2566TIP3 OH262320 10.583 3.019 13.862 0.1832 -0.4788 -0.3198 2566TIP3 H162321 10.494 3.042 13.888 -0.5391 0.3377 -3.1640 2566TIP3 H262322 10.585 2.923 13.869 0.0354 -0.3623 2.3293 2567TIP3 OH262323 5.547 2.593 13.434 -0.0007 0.2691 0.0429 2567TIP3 H162324 5.560 2.613 13.527 0.1276 -1.0765 0.3416 2567TIP3 H262325 5.632 2.558 13.406 -0.6755 -1.4856 0.0405 2568TIP3 OH262326 4.399 10.590 7.308 -0.0742 -0.2173 -0.5701 2568TIP3 H162327 4.366 10.500 7.307 0.3156 -0.3619 -0.3902 2568TIP3 H262328 4.366 10.626 7.391 1.7131 -0.9258 0.4914 2569TIP3 OH262329 0.626 3.082 8.766 -0.5790 -0.2446 0.0414 2569TIP3 H162330 0.550 3.091 8.709 -0.8968 0.7840 0.6001 2569TIP3 H262331 0.610 3.000 8.813 0.7494 -2.3105 -2.8220 2570TIP3 OH262332 7.539 8.083 11.000 -0.2986 -0.5876 -0.1212 2570TIP3 H162333 7.540 8.176 11.022 0.2589 -0.6210 0.0131 2570TIP3 H262334 7.544 8.038 11.084 2.8833 -0.7152 -0.2683 2571TIP3 OH262335 5.009 0.263 7.936 0.4176 0.2061 0.3161 2571TIP3 H162336 4.923 0.246 7.898 0.7048 0.4576 -0.4584 2571TIP3 H262337 5.034 0.180 7.977 -1.2155 0.7602 2.6464 2572TIP3 OH262338 5.836 6.722 11.382 -0.0727 -0.9124 -0.0908 2572TIP3 H162339 5.825 6.629 11.360 1.8276 -1.1901 -0.0744 2572TIP3 H262340 5.911 6.750 11.330 1.0850 -0.1285 1.8969 2573TIP3 OH262341 6.221 0.282 8.459 0.0352 -0.7625 0.9580 2573TIP3 H162342 6.304 0.256 8.420 -0.6379 -0.8834 -0.4425 2573TIP3 H262343 6.234 0.373 8.487 -0.2775 0.3162 -2.1038 2574TIP3 OH262344 7.312 10.841 10.918 -0.0724 0.0803 0.2372 2574TIP3 H162345 7.305 10.870 10.827 -2.3931 -1.3036 -0.1168 2574TIP3 H262346 7.403 10.812 10.927 0.0302 -0.4538 -1.8920 2575TIP3 OH262347 4.513 11.142 10.604 0.1582 -0.1825 0.5034 2575TIP3 H162348 4.549 11.054 10.613 2.1645 0.5679 0.2922 2575TIP3 H262349 4.552 11.192 10.675 -1.5266 0.4059 1.0717 2576TIP3 OH262350 10.039 1.649 11.279 -0.5807 0.7104 0.4376 2576TIP3 H162351 10.096 1.718 11.245 -0.8482 0.0587 -1.4051 2576TIP3 H262352 9.951 1.678 11.257 -0.6976 -0.1749 -0.3084 2577TIP3 OH262353 0.316 3.741 8.402 0.3295 0.1692 0.0220 2577TIP3 H162354 0.358 3.823 8.374 1.8403 -0.8172 -0.7400 2577TIP3 H262355 0.229 3.743 8.361 0.6756 0.9978 -0.7040 2578TIP3 OH262356 5.070 8.219 8.232 0.3330 0.1142 -0.6348 2578TIP3 H162357 5.118 8.186 8.308 -1.9082 -0.3974 0.6640 2578TIP3 H262358 5.066 8.145 8.173 0.5086 -0.0633 -0.4278 2579TIP3 OH262359 11.201 1.823 6.956 1.2056 -0.5658 0.3901 2579TIP3 H162360 11.118 1.804 6.998 0.4640 0.3228 -0.6199 2579TIP3 H262361 11.264 1.765 7.000 0.5065 0.3237 2.6799 2580TIP3 OH262362 5.791 0.056 11.236 0.6505 0.1203 -0.1101 2580TIP3 H162363 5.839 0.041 11.318 -2.1982 -2.1858 1.3520 2580TIP3 H262364 5.852 0.032 11.167 2.3261 -0.4399 1.4802 2581TIP3 OH262365 1.743 4.387 9.635 0.3243 -0.5627 -0.1863 2581TIP3 H162366 1.760 4.395 9.729 3.0914 0.8015 -0.6758 2581TIP3 H262367 1.660 4.433 9.621 2.1430 3.6894 1.0853 2582TIP3 OH262368 9.249 11.227 9.516 0.2974 -0.4026 0.4403 2582TIP3 H162369 9.331 11.186 9.545 0.5699 -0.6836 -0.6727 2582TIP3 H262370 9.225 11.177 9.437 -0.5413 0.1709 0.3296 2583TIP3 OH262371 4.877 10.269 14.253 -0.3859 -0.5649 0.0368 2583TIP3 H162372 4.857 10.182 14.287 -2.7124 0.0544 0.4774 2583TIP3 H262373 4.849 10.328 14.322 -1.1160 0.5866 -1.1924 2584TIP3 OH262374 9.078 4.071 8.502 -0.0086 0.0509 0.6454 2584TIP3 H162375 9.045 4.035 8.584 -1.7032 1.6123 0.7021 2584TIP3 H262376 9.053 4.163 8.503 0.2156 0.1978 -1.4768 2585TIP3 OH262377 1.021 2.251 10.693 0.1200 0.3221 -0.7689 2585TIP3 H162378 1.078 2.303 10.636 0.9178 -1.4781 -1.7041 2585TIP3 H262379 0.971 2.195 10.633 0.9246 -1.5709 0.2437 2586TIP3 OH262380 6.857 3.834 14.077 0.1347 0.6364 0.7971 2586TIP3 H162381 6.847 3.771 14.005 0.9517 1.1302 0.2306 2586TIP3 H262382 6.769 3.845 14.112 0.1327 -1.7639 1.7444 2587TIP3 OH262383 4.999 1.608 9.946 0.1432 0.6827 -0.5045 2587TIP3 H162384 4.931 1.633 9.883 0.0287 -1.0736 -1.1318 2587TIP3 H262385 4.986 1.514 9.959 2.9089 0.1031 -1.2330 2588TIP3 OH262386 3.703 5.258 9.577 0.1279 -0.4333 -0.0011 2588TIP3 H162387 3.773 5.198 9.551 -0.7349 -0.9480 -1.1747 2588TIP3 H262388 3.685 5.309 9.498 -0.0629 0.4796 0.6142 2589TIP3 OH262389 3.116 10.454 11.194 -0.2332 -0.1270 -0.1568 2589TIP3 H162390 3.207 10.479 11.208 -0.3725 0.5736 -0.4270 2589TIP3 H262391 3.066 10.530 11.224 -0.6201 0.6245 -2.5051 2590TIP3 OH262392 7.187 0.192 9.186 -0.4533 -0.1644 -0.0304 2590TIP3 H162393 7.264 0.169 9.237 0.2946 -1.9817 -1.8413 2590TIP3 H262394 7.222 0.233 9.107 -1.4153 0.2642 -0.2426 2591TIP3 OH262395 0.542 10.464 9.569 0.0943 -0.2653 0.3574 2591TIP3 H162396 0.451 10.441 9.589 -0.0090 -1.3628 -1.1452 2591TIP3 H262397 0.593 10.419 9.636 -0.2174 -3.9374 -1.5953 2592TIP3 OH262398 8.495 7.253 10.560 -0.0840 -0.4269 0.3740 2592TIP3 H162399 8.411 7.208 10.561 -0.4562 0.0639 -2.3033 2592TIP3 H262400 8.474 7.345 10.543 0.9845 -0.3870 -0.9208 2593TIP3 OH262401 11.463 5.780 8.265 0.0391 0.0834 -0.5012 2593TIP3 H162402 11.446 5.720 8.192 -0.5811 0.0058 -0.2992 2593TIP3 H262403 11.419 5.740 8.340 0.7317 0.1291 -0.0672 2594TIP3 OH262404 10.675 0.707 10.230 0.5229 -0.5956 0.0165 2594TIP3 H162405 10.765 0.724 10.202 0.5498 1.0986 0.9876 2594TIP3 H262406 10.684 0.670 10.318 0.2633 1.8881 1.1594 2595TIP3 OH262407 0.360 2.050 13.297 0.6245 -0.2543 0.0125 2595TIP3 H162408 0.272 2.037 13.262 0.4119 -1.1365 0.8500 2595TIP3 H262409 0.377 1.972 13.350 0.9582 1.0080 1.8251 2596TIP3 OH262410 7.252 4.955 14.222 0.7335 -0.6477 0.3698 2596TIP3 H162411 7.224 4.866 14.201 1.7253 -0.7764 -0.4434 2596TIP3 H262412 7.308 4.946 14.299 1.8154 -0.8901 -0.4268 2597TIP3 OH262413 3.003 5.071 13.333 0.2516 0.6743 -0.4706 2597TIP3 H162414 3.094 5.055 13.356 0.4305 0.2172 -1.4749 2597TIP3 H262415 2.978 4.997 13.279 -1.0034 0.3272 0.5256 2598TIP3 OH262416 7.496 3.466 8.369 0.0469 -0.1828 -0.7655 2598TIP3 H162417 7.459 3.501 8.450 -0.1724 -3.6371 0.8427 2598TIP3 H262418 7.420 3.444 8.315 0.0266 -0.7791 -0.5056 2599TIP3 OH262419 6.235 0.708 13.000 -0.1004 -0.2144 -0.0901 2599TIP3 H162420 6.204 0.623 12.967 -2.0830 0.4274 -0.0338 2599TIP3 H262421 6.194 0.772 12.942 -1.0381 0.8000 1.6293 2600TIP3 OH262422 0.673 6.896 12.636 0.1526 0.3016 -0.5368 2600TIP3 H162423 0.744 6.932 12.689 0.2153 0.8410 -0.9802 2600TIP3 H262424 0.602 6.881 12.698 0.7836 -0.6302 -0.0169 2601TIP3 OH262425 7.547 10.857 7.046 -0.0473 0.3568 0.0318 2601TIP3 H162426 7.486 10.928 7.028 -0.2948 -0.0927 -0.9737 2601TIP3 H262427 7.633 10.897 7.039 -0.2030 0.7860 0.5197 2602TIP3 OH262428 1.847 1.306 8.152 -0.3845 0.7918 -0.1044 2602TIP3 H162429 1.883 1.320 8.240 -0.8185 1.3241 -0.0076 2602TIP3 H262430 1.910 1.247 8.110 -0.8614 -0.5890 1.0133 2603TIP3 OH262431 7.138 0.775 12.982 0.0352 0.0794 0.1444 2603TIP3 H162432 7.084 0.711 13.029 1.3233 -1.1221 0.0299 2603TIP3 H262433 7.074 0.838 12.947 -1.0741 0.1515 2.1643 2604TIP3 OH262434 1.755 0.457 10.455 0.4125 0.1141 0.1927 2604TIP3 H162435 1.824 0.515 10.422 0.1937 -0.5941 -1.6468 2604TIP3 H262436 1.696 0.445 10.380 -0.6693 -0.8080 1.1560 2605TIP3 OH262437 11.156 10.634 11.265 0.0832 -0.1120 0.1520 2605TIP3 H162438 11.186 10.633 11.356 -0.6140 0.9861 0.4135 2605TIP3 H262439 11.073 10.683 11.268 0.4261 0.5820 -1.1820 2606TIP3 OH262440 5.055 10.849 13.653 0.4577 0.3486 -0.0133 2606TIP3 H162441 5.031 10.760 13.629 0.4004 0.3708 -0.0374 2606TIP3 H262442 4.998 10.871 13.727 1.2271 -0.0345 0.7201 2607TIP3 OH262443 2.042 10.783 9.571 0.4725 0.4831 0.3680 2607TIP3 H162444 1.979 10.825 9.630 -0.4791 0.4436 -0.5852 2607TIP3 H262445 2.126 10.821 9.595 -0.2428 2.3620 0.0838 2608TIP3 OH262446 2.396 0.380 8.328 -0.2721 -0.0776 0.1294 2608TIP3 H162447 2.423 0.363 8.418 -0.3676 -1.4189 -0.0724 2608TIP3 H262448 2.305 0.350 8.323 -0.1531 -0.3634 -0.5054 2609TIP3 OH262449 0.455 7.970 11.710 0.3858 -0.2799 0.0092 2609TIP3 H162450 0.550 7.957 11.714 0.6141 1.1145 -0.4897 2609TIP3 H262451 0.419 7.881 11.711 1.7503 -0.8799 -1.0473 2610TIP3 OH262452 10.864 7.024 14.412 -0.1172 0.0106 0.3745 2610TIP3 H162453 10.944 7.070 14.439 1.1276 -1.3830 -0.7816 2610TIP3 H262454 10.857 6.950 14.472 -0.2324 -0.1633 0.1515 2611TIP3 OH262455 11.023 5.879 13.716 -0.4784 -0.3385 -0.2022 2611TIP3 H162456 10.990 5.963 13.747 -1.3063 -0.5843 -0.3995 2611TIP3 H262457 11.014 5.821 13.791 -0.5908 -0.4281 -0.2838 2612TIP3 OH262458 9.324 1.758 10.067 -0.6152 0.0689 0.1322 2612TIP3 H162459 9.338 1.670 10.033 -0.9957 -0.8319 2.1569 2612TIP3 H262460 9.406 1.779 10.113 -0.3523 0.9963 -0.7073 2613TIP3 OH262461 5.830 9.612 14.070 0.1125 0.0433 -0.3645 2613TIP3 H162462 5.908 9.649 14.110 1.4664 -1.7904 -1.1437 2613TIP3 H262463 5.803 9.542 14.130 -0.3175 0.0105 -0.5939 2614TIP3 OH262464 9.350 2.383 9.841 0.0305 -0.1639 -0.9584 2614TIP3 H162465 9.343 2.325 9.765 -0.3422 -1.6834 0.1788 2614TIP3 H262466 9.329 2.327 9.915 1.6305 0.9596 0.4056 2615TIP3 OH262467 2.627 0.217 8.273 0.3484 -0.2286 0.5763 2615TIP3 H162468 2.540 0.255 8.287 0.0111 -1.3516 1.7265 2615TIP3 H262469 2.677 0.243 8.350 0.8446 -0.1692 0.2416 2616TIP3 OH262470 3.088 8.386 12.034 0.1214 0.1050 -0.4301 2616TIP3 H162471 2.996 8.358 12.026 -0.1647 1.1456 -0.8889 2616TIP3 H262472 3.104 8.439 11.957 0.5009 1.6199 0.6440 2617TIP3 OH262473 2.924 9.149 10.586 0.2590 0.1954 0.0699 2617TIP3 H162474 2.864 9.211 10.545 0.6769 -0.2051 -1.1735 2617TIP3 H262475 3.010 9.172 10.550 0.5618 -0.4652 0.3699 2618TIP3 OH262476 6.359 0.958 8.855 -0.2415 -0.5269 -0.1363 2618TIP3 H162477 6.398 0.953 8.768 1.4735 -0.1058 0.5591 2618TIP3 H262478 6.269 0.985 8.840 -0.3862 -1.8311 -1.8558 2619TIP3 OH262479 8.092 8.574 14.880 -0.3400 -0.3901 -0.3640 2619TIP3 H162480 8.128 8.654 14.917 -0.6830 -0.3644 -0.0799 2619TIP3 H262481 7.999 8.593 14.867 -0.3069 -0.5473 -0.8263 2620TIP3 OH262482 1.103 4.915 13.950 0.2949 0.6752 -0.0423 2620TIP3 H162483 1.044 4.890 14.021 0.9485 -0.5083 0.0917 2620TIP3 H262484 1.168 4.971 13.992 -0.6577 1.9654 -0.1846 2621TIP3 OH262485 6.821 1.126 11.226 -0.1023 0.1463 -0.0642 2621TIP3 H162486 6.869 1.129 11.309 0.2849 -1.3132 -0.2060 2621TIP3 H262487 6.886 1.152 11.161 0.3523 -1.2140 -0.1825 2622TIP3 OH262488 3.777 11.398 12.707 -0.4064 -0.1825 0.2219 2622TIP3 H162489 3.787 11.493 12.704 -1.5585 0.1903 3.4695 2622TIP3 H262490 3.856 11.367 12.753 -0.1774 -0.7786 -0.5499 2623TIP3 OH262491 9.913 4.911 12.844 -0.2196 0.4293 -0.5510 2623TIP3 H162492 9.933 4.819 12.859 0.4713 0.6917 0.1826 2623TIP3 H262493 9.958 4.933 12.763 -2.0619 -0.3940 -1.8565 2624TIP3 OH262494 0.051 9.293 8.204 0.3962 0.2214 -0.9330 2624TIP3 H162495 0.052 9.389 8.207 -0.3865 0.2047 1.5776 2624TIP3 H262496 -0.037 9.271 8.174 -0.8841 0.3470 2.3811 2625TIP3 OH262497 9.925 2.160 12.639 0.0022 0.1807 -0.0251 2625TIP3 H162498 9.974 2.237 12.671 1.5009 -0.5187 -0.5345 2625TIP3 H262499 9.927 2.169 12.544 1.4098 -1.1534 -0.1630 2626TIP3 OH262500 6.405 6.431 8.081 0.2484 0.0182 -0.3363 2626TIP3 H162501 6.495 6.424 8.050 0.4972 -0.6448 0.5152 2626TIP3 H262502 6.412 6.456 8.173 -0.3655 -1.5909 0.1969 2627TIP3 OH262503 9.187 0.574 12.279 -0.2739 0.6931 0.1379 2627TIP3 H162504 9.111 0.604 12.230 -0.7642 -0.6788 -0.0011 2627TIP3 H262505 9.257 0.565 12.214 -0.1067 1.5314 0.1921 2628TIP3 OH262506 9.263 8.142 14.352 -0.1275 0.2642 0.2448 2628TIP3 H162507 9.189 8.091 14.321 -0.4902 0.2621 1.0943 2628TIP3 H262508 9.260 8.134 14.448 0.5122 0.8922 0.3291 2629TIP3 OH262509 5.994 7.691 15.173 -0.0755 0.6049 -0.1295 2629TIP3 H162510 5.919 7.638 15.148 0.3127 -0.4953 0.9829 2629TIP3 H262511 6.059 7.629 15.204 2.5547 1.1568 -3.8515 2630TIP3 OH262512 6.709 9.246 12.811 0.1667 -0.7788 -0.0073 2630TIP3 H162513 6.751 9.311 12.867 -0.0781 -0.8950 0.3117 2630TIP3 H262514 6.768 9.238 12.736 -0.3327 0.6319 -0.5997 2631TIP3 OH262515 3.278 0.874 13.726 0.4037 0.0855 -0.0136 2631TIP3 H162516 3.363 0.832 13.719 0.0411 -0.3976 -2.6650 2631TIP3 H262517 3.298 0.965 13.747 1.7350 0.3147 -1.9604 2632TIP3 OH262518 9.516 1.110 10.945 0.8265 0.5111 -0.2672 2632TIP3 H162519 9.443 1.166 10.971 0.7895 0.7429 -0.8527 2632TIP3 H262520 9.586 1.133 11.006 -0.1998 -1.2106 1.6927 2633TIP3 OH262521 5.562 1.092 8.387 -0.2332 -0.0470 -0.4228 2633TIP3 H162522 5.598 1.084 8.475 -1.3299 1.7913 0.2494 2633TIP3 H262523 5.634 1.128 8.335 -0.0075 0.2024 0.0565 2634TIP3 OH262524 4.835 6.770 9.126 0.0136 0.4053 0.0347 2634TIP3 H162525 4.744 6.779 9.097 0.2682 0.3179 -0.7926 2634TIP3 H262526 4.866 6.860 9.137 0.3644 0.4808 -1.3932 2635TIP3 OH262527 1.006 4.877 12.453 -0.5127 0.2532 -0.3426 2635TIP3 H162528 1.045 4.791 12.468 -4.3567 -1.8392 -1.1816 2635TIP3 H262529 1.015 4.922 12.537 0.3193 -1.4926 0.5580 2636TIP3 OH262530 9.514 4.888 9.487 0.1410 -0.1259 0.0550 2636TIP3 H162531 9.475 4.974 9.471 -1.3171 -1.0092 -1.4275 2636TIP3 H262532 9.557 4.866 9.404 0.3242 -0.9223 0.3586 2637TIP3 OH262533 2.542 0.675 10.100 0.1243 1.0234 -0.8497 2637TIP3 H162534 2.478 0.742 10.075 0.3863 1.3389 -0.6858 2637TIP3 H262535 2.496 0.592 10.090 -1.6116 1.3456 2.8071 2638TIP3 OH262536 10.157 2.381 8.471 -0.3043 -0.1818 -0.1438 2638TIP3 H162537 10.237 2.407 8.516 -0.7882 1.1681 -0.0198 2638TIP3 H262538 10.183 2.368 8.380 0.2299 -0.7313 0.0809 2639TIP3 OH262539 8.682 2.206 14.345 0.4327 -0.7532 -0.1406 2639TIP3 H162540 8.673 2.234 14.436 1.9535 -1.6875 0.3258 2639TIP3 H262541 8.765 2.242 14.316 -0.6490 0.6788 -1.6313 2640TIP3 OH262542 8.174 9.467 9.608 0.1236 -0.2251 0.3966 2640TIP3 H162543 8.256 9.447 9.563 0.0932 -0.7087 0.5488 2640TIP3 H262544 8.202 9.500 9.694 0.2098 1.5941 -0.2882 2641TIP3 OH262545 1.218 0.570 9.617 -0.2455 0.4936 -0.4073 2641TIP3 H162546 1.131 0.531 9.624 0.2293 -0.2301 2.8389 2641TIP3 H262547 1.202 0.657 9.579 -2.1728 -0.1563 -1.1971 2642TIP3 OH262548 4.221 10.616 14.538 -0.3745 -0.6519 0.0038 2642TIP3 H162549 4.300 10.619 14.483 -0.7957 1.1685 -0.5697 2642TIP3 H262550 4.240 10.548 14.603 1.3931 -0.7220 -0.5212 2643TIP3 OH262551 1.316 5.937 8.719 -0.1179 0.4314 -0.1973 2643TIP3 H162552 1.332 5.886 8.798 3.2989 0.1587 -0.9140 2643TIP3 H262553 1.397 5.930 8.669 -0.9520 3.3034 -2.2168 2644TIP3 OH262554 5.852 8.984 14.744 -0.1554 0.1958 -0.9582 2644TIP3 H162555 5.788 8.927 14.787 -0.2791 2.0799 1.5734 2644TIP3 H262556 5.799 9.052 14.702 0.0695 1.7578 1.1414 2645TIP3 OH262557 10.375 1.948 7.329 -0.8207 -0.5334 0.0697 2645TIP3 H162558 10.406 1.859 7.343 -0.9478 -0.3414 1.8166 2645TIP3 H262559 10.329 1.945 7.245 -1.8915 -2.4086 0.6608 2646TIP3 OH262560 3.004 10.020 11.263 -0.7182 0.0830 0.0188 2646TIP3 H162561 2.966 10.080 11.199 -0.9562 -1.5031 -1.4117 2646TIP3 H262562 2.960 9.937 11.247 0.2151 -0.7051 1.3357 2647TIP3 OH262563 7.767 2.140 7.777 0.8035 -0.3856 -0.2949 2647TIP3 H162564 7.687 2.133 7.725 0.6463 -1.0448 0.0158 2647TIP3 H262565 7.822 2.069 7.745 1.6107 0.5594 -1.0648 2648TIP3 OH262566 10.640 8.568 11.120 0.1168 0.0023 -0.7695 2648TIP3 H162567 10.673 8.575 11.210 -0.8614 -0.9781 -0.3121 2648TIP3 H262568 10.700 8.622 11.068 -0.7361 2.6750 0.8220 2649TIP3 OH262569 8.110 4.199 11.677 -0.0867 0.1097 0.0680 2649TIP3 H162570 8.188 4.253 11.664 -0.7636 1.2405 0.5937 2649TIP3 H262571 8.046 4.258 11.718 -0.6328 -1.2644 1.2754 2650TIP3 OH262572 3.587 1.792 11.357 0.2180 0.0889 -0.1528 2650TIP3 H162573 3.578 1.818 11.449 0.4301 -0.9978 0.1941 2650TIP3 H262574 3.675 1.823 11.333 0.3336 0.0033 0.1453 2651TIP3 OH262575 8.689 10.999 12.819 -0.4964 -0.4703 0.6804 2651TIP3 H162576 8.773 11.004 12.775 0.7513 -2.0235 2.6923 2651TIP3 H262577 8.710 11.008 12.912 -2.5172 -1.1375 1.2523 2652TIP3 OH262578 5.196 6.415 12.126 -0.5670 0.1463 -0.5006 2652TIP3 H162579 5.108 6.427 12.091 -0.5397 -0.1970 -0.7008 2652TIP3 H262580 5.228 6.336 12.081 -0.2256 0.1710 -0.3011 2653TIP3 OH262581 8.258 3.068 13.673 0.2278 -0.0275 -0.2446 2653TIP3 H162582 8.239 3.146 13.621 0.8851 0.8579 0.7907 2653TIP3 H262583 8.173 3.038 13.705 -0.1355 -0.3421 -1.4677 2654TIP3 OH262584 3.468 1.680 12.355 -0.0216 -0.0445 0.1153 2654TIP3 H162585 3.431 1.700 12.269 0.3896 0.6614 0.1026 2654TIP3 H262586 3.417 1.732 12.417 -0.5790 -0.8536 0.3481 2655TIP3 OH262587 6.188 6.745 8.751 0.1504 -0.1562 -0.1835 2655TIP3 H162588 6.247 6.677 8.784 -0.9303 -1.3723 -0.6716 2655TIP3 H262589 6.105 6.700 8.736 -1.4495 1.8186 1.9857 2656TIP3 OH262590 6.574 0.865 9.850 0.4042 0.3027 0.1043 2656TIP3 H162591 6.524 0.915 9.785 0.4928 -0.6988 -0.7741 2656TIP3 H262592 6.594 0.928 9.919 -1.6543 0.8614 0.2582 2657TIP3 OH262593 1.265 6.582 11.613 0.1329 -0.0815 -0.4963 2657TIP3 H162594 1.204 6.554 11.545 -1.5755 2.4330 -0.1242 2657TIP3 H262595 1.227 6.550 11.695 0.7118 -0.6876 -0.4494 2658TIP3 OH262596 3.030 9.941 13.213 0.6496 -0.3541 0.5439 2658TIP3 H162597 3.103 9.951 13.153 -1.4616 1.7679 -1.8668 2658TIP3 H262598 2.977 9.871 13.175 -0.0662 0.1441 0.6035 2659TIP3 OH262599 6.376 11.421 8.120 0.4497 0.2212 0.0039 2659TIP3 H162600 6.303 11.368 8.088 -0.4362 1.1826 0.3475 2659TIP3 H262601 6.403 11.379 8.202 -0.7408 0.6941 0.6629 2660TIP3 OH262602 2.345 9.735 14.922 -0.0922 0.2905 0.3690 2660TIP3 H162603 2.305 9.684 14.852 1.2291 -0.0471 -0.1631 2660TIP3 H262604 2.421 9.683 14.950 0.5605 1.3602 0.6692 2661TIP3 OH262605 7.503 7.442 11.285 -0.5608 0.6921 0.1435 2661TIP3 H162606 7.535 7.493 11.360 2.2009 -1.1942 0.4243 2661TIP3 H262607 7.430 7.391 11.319 -0.1514 0.8061 1.2204 2662TIP3 OH262608 8.188 6.091 8.691 0.0330 -0.5950 -0.1154 2662TIP3 H162609 8.187 6.047 8.607 -0.5275 -2.1448 0.6593 2662TIP3 H262610 8.208 6.022 8.754 -1.2064 0.1800 1.1882 2663TIP3 OH262611 6.914 0.934 7.137 -0.7476 -0.3191 0.2316 2663TIP3 H162612 6.942 0.940 7.228 0.9662 -0.3232 -0.2576 2663TIP3 H262613 6.890 1.024 7.114 0.3088 -0.0143 0.2633 2664TIP3 OH262614 3.065 9.928 11.716 0.5659 -0.2977 0.2358 2664TIP3 H162615 2.976 9.957 11.737 0.3994 1.2999 -2.3445 2664TIP3 H262616 3.110 9.926 11.801 -1.1457 1.6018 1.2618 2665TIP3 OH262617 8.435 10.852 9.201 -0.1047 -0.4206 -0.2202 2665TIP3 H162618 8.438 10.797 9.123 0.6290 -2.0289 0.8945 2665TIP3 H262619 8.365 10.814 9.254 -0.0655 0.1609 0.2573 2666TIP3 OH262620 7.155 1.901 8.439 0.2879 0.5035 0.2981 2666TIP3 H162621 7.168 1.836 8.508 -1.0833 0.3046 0.3978 2666TIP3 H262622 7.139 1.850 8.360 -0.1200 0.7183 0.2387 2667TIP3 OH262623 4.158 10.960 14.175 0.2017 -0.4580 -0.2959 2667TIP3 H162624 4.247 10.988 14.197 0.5941 -1.0486 -1.0775 2667TIP3 H262625 4.133 10.900 14.245 0.1670 0.1845 0.2566 2668TIP3 OH262626 4.560 1.846 7.641 0.3311 0.4725 -0.3716 2668TIP3 H162627 4.593 1.927 7.600 2.9026 0.0623 0.6723 2668TIP3 H262628 4.517 1.875 7.721 2.2552 0.8398 0.6054 2669TIP3 OH262629 2.317 4.286 12.663 0.1076 0.3195 0.1494 2669TIP3 H162630 2.279 4.298 12.750 -0.5265 1.9995 -0.3036 2669TIP3 H262631 2.411 4.280 12.678 -0.1280 -1.5656 1.1034 2670TIP3 OH262632 8.812 4.399 10.668 0.5265 -0.3056 -0.5058 2670TIP3 H162633 8.900 4.424 10.696 0.5137 -0.6235 -0.1706 2670TIP3 H262634 8.818 4.392 10.572 0.9074 -0.4762 -0.4705 2671TIP3 OH262635 0.781 1.767 8.654 -0.3179 0.0245 -0.5070 2671TIP3 H162636 0.856 1.780 8.597 0.1337 -0.0091 0.0745 2671TIP3 H262637 0.800 1.819 8.732 -0.7921 -0.1636 -0.2579 2672TIP3 OH262638 10.954 2.146 8.805 -0.0868 0.8726 0.5240 2672TIP3 H162639 10.937 2.057 8.773 1.8202 0.5270 0.3585 2672TIP3 H262640 11.022 2.135 8.871 0.2875 2.2323 0.3912 2673TIP3 OH262641 2.428 3.644 9.529 0.0802 0.1822 -0.0778 2673TIP3 H162642 2.361 3.579 9.550 0.5522 0.0284 1.0225 2673TIP3 H262643 2.409 3.718 9.586 -0.8016 1.2914 -1.7208 2674TIP3 OH262644 6.449 9.455 6.870 -0.7360 -0.1397 -0.3174 2674TIP3 H162645 6.501 9.433 6.793 -0.9797 0.1664 -0.5710 2674TIP3 H262646 6.407 9.538 6.848 1.2755 1.3479 1.1519 2675TIP3 OH262647 4.861 1.814 8.873 0.1145 -0.0898 0.2445 2675TIP3 H162648 4.863 1.878 8.943 -0.6171 -0.0752 0.2587 2675TIP3 H262649 4.920 1.744 8.902 0.4300 0.2844 0.5068 2676TIP3 OH262650 1.481 5.973 8.139 -0.3621 -0.0101 0.4672 2676TIP3 H162651 1.577 5.969 8.140 -0.3404 0.5141 0.7661 2676TIP3 H262652 1.456 5.936 8.054 0.0955 -0.3423 0.4763 2677TIP3 OH262653 0.358 11.325 11.817 0.2081 -0.1124 0.1505 2677TIP3 H162654 0.398 11.356 11.735 1.7849 0.4430 1.0779 2677TIP3 H262655 0.270 11.363 11.817 0.8038 1.3500 -0.4702 2678TIP3 OH262656 5.331 8.115 12.870 -0.2523 0.2227 0.2537 2678TIP3 H162657 5.385 8.079 12.800 0.6901 1.7493 0.1357 2678TIP3 H262658 5.247 8.071 12.862 0.4042 -0.9033 -0.7126 2679TIP3 OH262659 2.439 4.352 8.714 -0.8985 0.5682 0.2427 2679TIP3 H162660 2.360 4.353 8.660 -1.1865 -1.8592 0.4908 2679TIP3 H262661 2.469 4.261 8.709 0.5028 0.8762 2.1303 2680TIP3 OH262662 7.299 3.477 11.495 -0.5588 0.1853 -0.6114 2680TIP3 H162663 7.291 3.390 11.535 1.4873 -0.5720 -1.6966 2680TIP3 H262664 7.335 3.532 11.565 -1.0519 -0.0422 -0.1704 2681TIP3 OH262665 9.252 6.896 8.471 0.1731 0.5339 0.3981 2681TIP3 H162666 9.172 6.844 8.476 0.7078 -0.4453 -0.6454 2681TIP3 H262667 9.236 6.971 8.527 -1.4290 0.2872 0.3080 2682TIP3 OH262668 4.676 4.338 9.393 -0.7005 -0.0293 -0.1561 2682TIP3 H162669 4.622 4.383 9.328 0.1774 2.0214 0.4431 2682TIP3 H262670 4.719 4.409 9.441 0.6374 -1.5425 0.9790 2683TIP3 OH262671 10.454 6.177 10.228 0.0844 0.3087 -0.3149 2683TIP3 H162672 10.515 6.145 10.294 -0.7378 0.6259 0.6171 2683TIP3 H262673 10.402 6.101 10.204 0.0373 0.3110 -0.2182 2684TIP3 OH262674 9.905 8.930 8.886 0.6020 -0.3927 -0.2346 2684TIP3 H162675 9.912 8.902 8.977 1.0393 0.4365 -0.0045 2684TIP3 H262676 9.887 8.849 8.838 -0.9369 -0.6564 0.7325 2685TIP3 OH262677 2.128 10.187 12.708 -0.7058 0.2138 -0.0013 2685TIP3 H162678 2.116 10.134 12.629 -0.7548 -1.4739 1.0959 2685TIP3 H262679 2.075 10.266 12.693 -0.3127 0.1604 -1.8384 2686TIP3 OH262680 8.043 7.652 11.862 -0.6775 -0.1143 0.7039 2686TIP3 H162681 8.057 7.744 11.884 -1.3852 0.0429 0.4994 2686TIP3 H262682 8.096 7.638 11.783 2.5262 -0.8816 2.7896 2687TIP3 OH262683 3.076 1.342 10.282 -0.3019 -0.2537 -0.2244 2687TIP3 H162684 3.047 1.374 10.197 0.8448 0.1565 -0.4759 2687TIP3 H262685 3.159 1.298 10.265 0.2446 0.3526 0.7573 2688TIP3 OH262686 10.691 10.730 12.442 0.2839 0.4733 -0.0894 2688TIP3 H162687 10.714 10.678 12.519 -0.1807 1.4391 0.7191 2688TIP3 H262688 10.743 10.810 12.451 -0.6475 1.1028 -0.1427 2689TIP3 OH262689 0.829 2.861 10.009 0.0442 -0.3779 0.5294 2689TIP3 H162690 0.738 2.886 9.991 0.0722 0.0093 0.9079 2689TIP3 H262691 0.850 2.905 10.091 0.8373 0.1990 0.0349 2690TIP3 OH262692 3.247 9.002 10.402 0.4488 -0.4037 0.6528 2690TIP3 H162693 3.212 9.089 10.423 1.9929 0.5733 -0.5040 2690TIP3 H262694 3.274 8.966 10.487 -1.6099 -0.4567 1.3428 2691TIP3 OH262695 11.304 6.954 10.525 0.0690 0.2932 0.4710 2691TIP3 H162696 11.266 7.030 10.482 -1.4998 0.5570 2.2060 2691TIP3 H262697 11.393 6.949 10.491 -0.5836 1.4102 -1.5296 2692TIP3 OH262698 2.392 0.588 12.533 -0.1959 0.2923 -0.0243 2692TIP3 H162699 2.322 0.524 12.545 -0.7737 0.8868 -0.1185 2692TIP3 H262700 2.363 0.664 12.584 0.7315 0.2910 0.5205 2693TIP3 OH262701 8.175 4.831 11.236 -0.4149 0.2529 0.4331 2693TIP3 H162702 8.143 4.755 11.187 -1.5313 0.6888 0.4502 2693TIP3 H262703 8.164 4.905 11.177 -0.2713 0.5456 0.7690 2694TIP3 OH262704 3.533 0.721 11.786 -0.2033 0.1313 -0.0046 2694TIP3 H162705 3.475 0.785 11.828 0.4352 0.7479 -0.0293 2694TIP3 H262706 3.609 0.717 11.844 0.5965 0.8296 -0.9658 2695TIP3 OH262707 0.858 5.114 11.456 0.9208 0.2100 0.5043 2695TIP3 H162708 0.836 5.191 11.509 0.2954 0.4533 -0.0915 2695TIP3 H262709 0.799 5.120 11.380 3.1696 1.0083 -1.2781 2696TIP3 OH262710 4.532 5.497 10.229 0.2462 -0.0592 -0.2639 2696TIP3 H162711 4.608 5.443 10.206 -0.5296 -1.4088 0.1741 2696TIP3 H262712 4.473 5.487 10.154 -0.1483 -0.3157 0.0762 2697TIP3 OH262713 6.470 3.206 9.748 -0.2161 -0.2665 -0.4794 2697TIP3 H162714 6.518 3.277 9.707 1.1592 -0.8407 0.0992 2697TIP3 H262715 6.518 3.127 9.723 -0.5302 -0.8050 0.5578 2698TIP3 OH262716 7.055 11.504 9.428 0.2448 0.1336 0.4569 2698TIP3 H162717 6.967 11.493 9.393 0.5087 1.5794 -0.7701 2698TIP3 H262718 7.045 11.571 9.497 0.5548 1.2753 -0.5745 2699TIP3 OH262719 2.191 9.967 10.958 0.4015 0.2153 0.3260 2699TIP3 H162720 2.133 9.961 11.034 -0.2724 -0.5306 -0.2339 2699TIP3 H262721 2.133 9.958 10.883 1.0477 1.0440 -0.2921 2700TIP3 OH262722 1.895 2.919 8.983 -0.1494 -0.0753 -0.0300 2700TIP3 H162723 1.940 2.982 8.927 1.0348 -2.8008 -2.3934 2700TIP3 H262724 1.944 2.920 9.065 1.2838 0.4309 -0.8565 2701TIP3 OH262725 5.616 5.480 9.706 -0.0542 -0.3583 -0.2350 2701TIP3 H162726 5.677 5.554 9.705 -2.1050 1.5144 1.4208 2701TIP3 H262727 5.578 5.478 9.618 -0.6569 1.2684 -0.0557 2702TIP3 OH262728 3.155 5.629 10.058 0.6029 0.0124 -0.3978 2702TIP3 H162729 3.076 5.681 10.075 0.8863 0.5264 -0.6370 2702TIP3 H262730 3.181 5.654 9.970 2.4867 1.7819 0.5842 2703TIP3 OH262731 6.359 3.617 11.459 -0.1248 -0.1493 0.0237 2703TIP3 H162732 6.448 3.627 11.423 0.3909 -1.8183 0.7269 2703TIP3 H262733 6.302 3.624 11.383 0.6741 0.1226 -0.5731 2704TIP3 OH262734 6.543 5.928 9.222 0.0530 -0.1249 -0.3703 2704TIP3 H162735 6.506 5.899 9.138 -0.2566 -0.8656 0.0078 2704TIP3 H262736 6.467 5.955 9.273 0.2304 0.2142 -0.2871 2705TIP3 OH262737 0.031 6.423 8.517 0.0764 -0.2410 -0.2469 2705TIP3 H162738 0.079 6.368 8.579 1.7190 1.6043 0.2618 2705TIP3 H262739 0.025 6.508 8.561 -0.1026 0.6914 -1.9775 2706TIP3 OH262740 7.900 4.252 13.269 -0.0062 0.4958 0.7747 2706TIP3 H162741 7.812 4.289 13.266 0.6270 2.0290 0.4568 2706TIP3 H262742 7.952 4.308 13.211 0.8831 -1.2552 -0.2201 2707TIP3 OH262743 10.049 5.442 12.647 -0.0900 0.3653 -0.1801 2707TIP3 H162744 10.091 5.451 12.562 -1.4715 1.8118 -0.7589 2707TIP3 H262745 10.119 5.412 12.706 0.8645 -0.7433 -1.8071 2708TIP3 OH262746 4.124 7.719 11.596 -0.6719 -0.2532 0.7690 2708TIP3 H162747 4.107 7.712 11.502 0.7064 -4.5819 0.6208 2708TIP3 H262748 4.220 7.728 11.603 -0.5091 -2.1916 1.6968 2709TIP3 OH262749 5.110 3.427 13.149 0.0291 -0.4314 0.0426 2709TIP3 H162750 5.142 3.378 13.225 -0.7506 -1.3040 -0.1638 2709TIP3 H262751 5.151 3.513 13.156 2.6625 -1.5712 -0.4196 2710TIP3 OH262752 3.571 11.116 12.147 -0.0996 -0.1772 0.4399 2710TIP3 H162753 3.565 11.045 12.084 1.4532 0.5646 -0.6128 2710TIP3 H262754 3.506 11.095 12.214 -1.0420 -1.5448 -0.8530 2711TIP3 OH262755 5.760 8.520 12.764 -0.7960 0.1475 -0.3984 2711TIP3 H162756 5.716 8.577 12.701 0.0453 0.4389 -0.7514 2711TIP3 H262757 5.787 8.444 12.713 -0.0324 0.4246 -0.4382 2712TIP3 OH262758 6.724 9.843 13.657 -0.4283 0.1508 0.0412 2712TIP3 H162759 6.773 9.812 13.581 -0.8001 -0.4245 0.0271 2712TIP3 H262760 6.789 9.888 13.711 -0.2672 1.0705 -0.8826 2713TIP3 OH262761 9.641 9.555 9.304 0.0543 0.1860 -0.4754 2713TIP3 H162762 9.623 9.647 9.286 1.6129 0.4979 -0.5350 2713TIP3 H262763 9.613 9.543 9.395 0.4679 0.8885 -0.2509 2714TIP3 OH262764 7.704 0.538 9.284 -0.2382 0.1856 -0.5678 2714TIP3 H162765 7.786 0.547 9.236 -0.2336 -1.0617 -0.8078 2714TIP3 H262766 7.715 0.596 9.360 0.6210 0.4874 -0.9088 2715TIP3 OH262767 4.292 0.865 8.391 0.1060 0.3982 -0.1163 2715TIP3 H162768 4.286 0.866 8.296 1.4127 0.3918 -0.2258 2715TIP3 H262769 4.314 0.774 8.413 1.2159 0.6851 0.0553 2716TIP3 OH262770 6.582 9.803 10.038 0.4737 0.0582 0.3973 2716TIP3 H162771 6.528 9.732 10.002 1.2670 0.0521 -0.8214 2716TIP3 H262772 6.535 9.883 10.014 1.5106 0.1169 -1.6682 2717TIP3 OH262773 4.286 1.330 9.234 0.1410 0.2065 0.4287 2717TIP3 H162774 4.247 1.411 9.202 -0.1810 -0.6233 -1.4442 2717TIP3 H262775 4.240 1.261 9.185 3.1793 -0.8883 -1.1669 2718TIP3 OH262776 3.601 11.221 12.813 0.5194 0.2329 -0.6304 2718TIP3 H162777 3.646 11.292 12.768 -0.4973 0.7502 -0.8593 2718TIP3 H262778 3.511 11.252 12.823 0.3957 -0.4356 0.5460 2719TIP3 OH262779 3.060 6.290 13.056 0.1794 0.5465 -0.3484 2719TIP3 H162780 3.105 6.293 13.140 -0.6134 -1.0512 0.1798 2719TIP3 H262781 2.967 6.285 13.079 0.0189 -1.2338 -1.2639 2720TIP3 OH262782 0.514 3.605 8.699 0.0528 0.3191 -0.5212 2720TIP3 H162783 0.553 3.521 8.676 0.2956 0.8641 -2.1665 2720TIP3 H262784 0.562 3.670 8.647 -0.8411 1.3665 -0.0852 2721TIP3 OH262785 9.010 11.433 10.571 -0.8869 -1.3323 -1.1975 2721TIP3 H162786 9.091 11.416 10.522 0.0104 -0.3713 -0.0901 2721TIP3 H262787 8.950 11.468 10.506 0.5912 0.8149 -1.4926 2722TIP3 OH262788 5.194 5.420 13.921 0.2949 -0.2558 -0.7247 2722TIP3 H162789 5.249 5.342 13.937 -0.7470 -0.4517 2.8493 2722TIP3 H262790 5.228 5.485 13.982 -0.9841 0.9405 -1.2479 2723TIP3 OH262791 9.170 10.685 8.507 -0.2100 -0.2402 0.1864 2723TIP3 H162792 9.259 10.691 8.475 -0.5657 1.7929 -0.5855 2723TIP3 H262793 9.168 10.745 8.582 -1.4284 1.5201 -1.1739 2724TIP3 OH262794 0.934 3.363 7.874 0.8326 0.2011 -0.3495 2724TIP3 H162795 0.861 3.308 7.844 -0.9966 0.6356 2.8541 2724TIP3 H262796 0.990 3.303 7.922 0.3912 0.5669 0.6452 2725TIP3 OH262797 8.847 7.568 7.753 -0.3815 0.0423 -0.2893 2725TIP3 H162798 8.913 7.520 7.803 -0.8490 0.7173 1.0550 2725TIP3 H262799 8.876 7.659 7.756 -0.6615 0.1546 -0.8752 2726TIP3 OH262800 5.921 4.368 9.991 0.2006 0.0278 0.4368 2726TIP3 H162801 5.953 4.457 10.008 -0.4417 -0.1586 3.0772 2726TIP3 H262802 5.948 4.318 10.069 2.5237 -2.7250 -1.8998 2727TIP3 OH262803 6.654 1.987 9.352 0.0366 -0.1508 0.1020 2727TIP3 H162804 6.640 2.077 9.383 0.2446 -0.4468 1.1043 2727TIP3 H262805 6.748 1.972 9.365 0.0186 -0.4863 -0.1410 2728TIP3 OH262806 4.730 0.999 8.277 0.3697 -0.3944 -0.3706 2728TIP3 H162807 4.652 0.952 8.308 0.8001 -0.2234 1.0218 2728TIP3 H262808 4.709 1.022 8.186 -1.3035 -0.1311 0.0504 2729TIP3 OH262809 10.814 4.223 7.435 -0.3563 0.1999 -0.0102 2729TIP3 H162810 10.740 4.173 7.399 -0.2738 -1.0483 1.4385 2729TIP3 H262811 10.859 4.258 7.358 0.0439 -2.6593 -1.1894 2730TIP3 OH262812 6.102 3.982 14.609 -0.2873 0.2755 -0.0900 2730TIP3 H162813 6.130 4.057 14.556 0.2486 -1.0467 -1.7660 2730TIP3 H262814 6.166 3.914 14.590 -2.4121 -1.6040 -1.0004 2731TIP3 OH262815 8.764 4.541 12.889 -0.1646 -0.2480 0.2248 2731TIP3 H162816 8.838 4.504 12.938 0.2113 1.6310 1.1552 2731TIP3 H262817 8.805 4.598 12.824 -0.7620 -0.3523 -0.2438 2732TIP3 OH262818 6.789 0.755 8.013 0.6905 -0.4004 -0.4637 2732TIP3 H162819 6.780 0.672 7.966 0.6931 -0.5162 -0.2592 2732TIP3 H262820 6.884 0.772 8.014 0.8287 -1.1318 0.7642 2733TIP3 OH262821 9.754 4.549 10.637 -0.1865 -0.3249 -0.4120 2733TIP3 H162822 9.796 4.553 10.723 -2.0142 0.1291 0.4964 2733TIP3 H262823 9.675 4.497 10.651 -0.9591 0.4683 -1.6202 2734TIP3 OH262824 6.846 10.079 11.012 0.3333 0.3122 -0.3309 2734TIP3 H162825 6.840 10.007 11.075 -1.9756 -0.4451 -1.3130 2734TIP3 H262826 6.832 10.038 10.927 0.9496 1.6733 -1.1260 2735TIP3 OH262827 4.822 8.934 12.279 -0.0725 -0.2401 0.3594 2735TIP3 H162828 4.778 9.012 12.245 0.4194 -0.7898 -1.6768 2735TIP3 H262829 4.912 8.963 12.296 -0.2017 -0.0713 0.7578 2736TIP3 OH262830 6.677 3.575 14.519 0.1868 0.8595 -0.3184 2736TIP3 H162831 6.644 3.662 14.498 -1.8544 0.1879 -0.0345 2736TIP3 H262832 6.766 3.591 14.552 0.1473 2.7403 -1.0236 2737TIP3 OH262833 7.496 5.706 11.050 0.0538 -0.4464 0.0341 2737TIP3 H162834 7.427 5.763 11.084 1.3434 0.8886 0.5878 2737TIP3 H262835 7.577 5.744 11.086 1.0036 -2.5900 0.3432 2738TIP3 OH262836 10.048 1.156 9.485 0.1363 -0.4032 0.1530 2738TIP3 H162837 10.121 1.208 9.520 0.6587 -0.4917 -0.7852 2738TIP3 H262838 9.978 1.169 9.549 0.5376 0.7451 0.3991 2739TIP3 OH262839 11.209 2.763 10.435 -0.2273 0.2963 0.0862 2739TIP3 H162840 11.264 2.738 10.360 0.5584 0.6976 0.5224 2739TIP3 H262841 11.126 2.718 10.419 -0.1261 0.4810 -1.1013 2740TIP3 OH262842 0.798 7.698 10.762 -0.3254 -0.1051 0.0283 2740TIP3 H162843 0.861 7.704 10.833 -0.7593 -0.2960 0.4382 2740TIP3 H262844 0.851 7.692 10.682 0.1725 -0.7505 0.4021 2741TIP3 OH262845 10.755 11.329 10.255 -0.5713 -0.0756 -0.4078 2741TIP3 H162846 10.668 11.289 10.243 -0.3121 -1.2538 1.4230 2741TIP3 H262847 10.817 11.258 10.241 -0.0256 0.0655 1.1260 2742TIP3 OH262848 6.809 6.457 10.315 0.0524 -0.5330 0.6283 2742TIP3 H162849 6.870 6.507 10.261 1.5662 -2.1276 0.7903 2742TIP3 H262850 6.863 6.423 10.387 -1.4219 -0.4468 1.8246 2743TIP3 OH262851 2.166 0.633 11.417 -0.6389 0.0513 0.3157 2743TIP3 H162852 2.225 0.703 11.392 0.2708 -0.2513 1.5081 2743TIP3 H262853 2.122 0.665 11.496 -1.1539 -0.2253 0.1509 2744TIP3 OH262854 0.266 1.044 10.922 -0.6920 0.5634 -0.3332 2744TIP3 H162855 0.222 0.988 10.858 -0.3379 1.4537 -1.3977 2744TIP3 H262856 0.243 1.133 10.894 1.1817 1.0341 -0.4979 2745TIP3 OH262857 2.155 3.113 13.145 -0.5410 -0.3116 -0.3857 2745TIP3 H162858 2.205 3.040 13.181 0.1498 -0.1795 -1.0512 2745TIP3 H262859 2.070 3.075 13.123 -1.0597 -0.3627 1.4976 2746TIP3 OH262860 8.477 2.464 11.363 1.0041 0.0572 0.4536 2746TIP3 H162861 8.552 2.516 11.333 0.6825 -0.2791 -1.0356 2746TIP3 H262862 8.474 2.390 11.302 1.5709 -1.8623 2.6310 2747TIP3 OH262863 7.511 9.603 12.399 -0.0017 0.7043 -0.2554 2747TIP3 H162864 7.455 9.527 12.386 -0.0870 0.5650 0.8173 2747TIP3 H262865 7.567 9.606 12.321 -0.8183 0.2585 -0.8653 2748TIP3 OH262866 1.507 3.437 12.564 0.0142 0.4285 -0.1311 2748TIP3 H162867 1.493 3.344 12.581 -0.3207 0.7182 1.3644 2748TIP3 H262868 1.554 3.469 12.641 0.0212 1.5194 -0.5610 2749TIP3 OH262869 1.827 5.082 13.086 -0.0014 0.2052 0.1831 2749TIP3 H162870 1.804 5.167 13.124 1.8244 0.6119 0.4681 2749TIP3 H262871 1.894 5.103 13.022 -0.9103 -0.8366 -1.1583 2750TIP3 OH262872 11.377 3.495 12.624 0.3208 -0.0364 0.0101 2750TIP3 H162873 11.353 3.553 12.552 -2.6689 -2.0388 -0.7948 2750TIP3 H262874 11.395 3.411 12.582 1.2433 -0.5621 1.3963 2751TIP3 OH262875 5.279 0.650 11.515 -0.0400 -0.5578 0.7203 2751TIP3 H162876 5.321 0.605 11.589 -1.6434 1.6113 3.1181 2751TIP3 H262877 5.348 0.707 11.480 0.8244 -1.8129 0.3215 2752TIP3 OH262878 3.324 1.847 7.263 0.1652 0.5169 0.5432 2752TIP3 H162879 3.335 1.881 7.174 1.5493 -0.4521 0.3007 2752TIP3 H262880 3.241 1.883 7.292 -0.2168 1.0455 -1.0602 2753TIP3 OH262881 7.776 8.888 8.635 -0.5527 0.1945 -0.1881 2753TIP3 H162882 7.725 8.834 8.695 0.9643 1.6821 2.6633 2753TIP3 H262883 7.759 8.978 8.663 0.5798 0.9341 -1.7167 2754TIP3 OH262884 9.844 0.069 8.376 0.3251 0.2488 0.6279 2754TIP3 H162885 9.787 0.096 8.304 1.1262 -1.7744 -0.8663 2754TIP3 H262886 9.887 0.150 8.404 -1.7906 1.4784 0.5000 2755TIP3 OH262887 7.388 10.807 8.298 -0.0859 -0.0173 -0.1455 2755TIP3 H162888 7.450 10.759 8.353 2.3854 2.7046 -0.3013 2755TIP3 H262889 7.443 10.857 8.238 -2.5260 1.4431 -1.3215 2756TIP3 OH262890 6.873 6.273 8.576 0.7653 -0.2799 -0.3309 2756TIP3 H162891 6.854 6.362 8.606 0.6628 -0.3781 -0.1023 2756TIP3 H262892 6.848 6.273 8.484 0.9010 -0.0303 -0.3681 2757TIP3 OH262893 10.766 7.693 12.215 0.1215 0.4696 -0.2107 2757TIP3 H162894 10.764 7.731 12.302 1.3180 -1.3077 0.6512 2757TIP3 H262895 10.780 7.600 12.229 0.3984 0.1293 -2.3014 2758TIP3 OH262896 4.983 0.531 8.947 0.5385 -0.3332 0.1645 2758TIP3 H162897 4.926 0.597 8.987 2.5785 1.5074 0.2719 2758TIP3 H262898 4.989 0.461 9.011 -0.8033 -0.1027 0.5563 2759TIP3 OH262899 0.094 1.105 9.843 0.1660 0.3819 0.2728 2759TIP3 H162900 0.133 1.099 9.930 1.6916 1.0779 -0.3286 2759TIP3 H262901 0.146 1.046 9.789 1.5621 2.5370 -0.9132 2760TIP3 OH262902 4.778 5.134 9.020 -0.5099 0.4004 -0.2907 2760TIP3 H162903 4.742 5.105 9.104 1.6267 1.6750 1.1869 2760TIP3 H262904 4.780 5.229 9.027 2.1385 0.4406 -0.6241 2761TIP3 OH262905 6.158 9.262 8.266 1.0075 -0.2227 -0.2705 2761TIP3 H162906 6.104 9.184 8.279 -0.6585 0.7579 -1.0112 2761TIP3 H262907 6.160 9.304 8.352 0.6153 -0.3060 -0.2159 2762TIP3 OH262908 10.100 9.178 9.427 -0.1053 0.5804 -0.1529 2762TIP3 H162909 10.131 9.173 9.337 -0.9741 0.3471 -0.4416 2762TIP3 H262910 10.102 9.272 9.447 2.9773 0.4523 0.6392 2763TIP3 OH262911 0.038 2.137 12.556 -0.5668 -0.5007 -0.0627 2763TIP3 H162912 0.048 2.107 12.465 1.4938 -0.4368 0.0789 2763TIP3 H262913 0.097 2.212 12.562 -2.5988 1.1214 0.6822 2764TIP3 OH262914 1.631 4.880 14.099 -0.2495 -0.1788 -0.1175 2764TIP3 H162915 1.671 4.801 14.063 0.4365 -0.1269 0.4912 2764TIP3 H262916 1.696 4.949 14.084 -0.5067 0.1057 0.0530 2765TIP3 OH262917 9.597 5.279 12.688 0.3510 -0.4030 -0.2351 2765TIP3 H162918 9.614 5.359 12.639 -0.5006 -0.0454 0.0438 2765TIP3 H262919 9.564 5.217 12.622 -1.6168 0.3415 -0.0276 2766TIP3 OH262920 10.892 7.958 11.807 0.3100 0.0269 -0.0578 2766TIP3 H162921 10.884 7.927 11.897 1.4285 -0.6623 -0.1678 2766TIP3 H262922 10.976 7.921 11.777 0.9348 1.8870 -0.7255 2767TIP3 OH262923 9.110 3.869 7.249 0.3187 -0.0176 -0.1375 2767TIP3 H162924 9.118 3.774 7.242 -0.3866 -0.0617 -0.4429 2767TIP3 H262925 9.188 3.896 7.297 0.6195 -0.7296 -0.2117 2768TIP3 OH262926 1.513 5.436 9.266 -0.2749 0.0690 0.0832 2768TIP3 H162927 1.437 5.489 9.240 -0.3566 0.2033 0.5805 2768TIP3 H262928 1.527 5.376 9.193 1.3704 2.4049 -1.6919 2769TIP3 OH262929 10.602 7.241 9.506 0.0148 0.2610 -0.2803 2769TIP3 H162930 10.564 7.160 9.539 1.2463 0.2876 1.3490 2769TIP3 H262931 10.571 7.247 9.415 -1.5891 -1.0557 0.1311 2770TIP3 OH262932 9.701 1.598 9.077 -0.3449 -0.1043 0.3262 2770TIP3 H162933 9.769 1.638 9.023 -1.6010 2.3065 0.4040 2770TIP3 H262934 9.730 1.507 9.088 2.3067 0.5453 -0.4866 2771TIP3 OH262935 2.927 10.213 8.020 -0.3884 -0.0428 0.3541 2771TIP3 H162936 2.941 10.304 7.994 -1.1283 0.0843 0.3806 2771TIP3 H262937 2.837 10.194 7.994 -0.4107 -0.6062 0.8247 2772TIP3 OH262938 0.774 5.358 14.356 0.1440 0.1836 -0.8034 2772TIP3 H162939 0.710 5.308 14.407 1.3647 -0.9266 -0.3124 2772TIP3 H262940 0.791 5.436 14.409 -0.8695 0.5573 -1.0012 2773TIP3 OH262941 8.148 10.020 11.288 -0.5472 0.2649 -0.0080 2773TIP3 H162942 8.167 10.041 11.197 -0.7779 0.5442 0.0063 2773TIP3 H262943 8.094 9.941 11.284 -0.4069 0.1728 -0.1023 2774TIP3 OH262944 10.227 1.117 11.183 -0.3636 0.6545 -0.3134 2774TIP3 H162945 10.313 1.157 11.199 0.8829 -2.2835 1.0737 2774TIP3 H262946 10.211 1.131 11.090 -1.2229 6.2459 0.3460 2775TIP3 OH262947 5.784 10.415 11.198 -0.2717 -0.0199 0.0832 2775TIP3 H162948 5.869 10.395 11.158 -0.1459 0.2444 0.2162 2775TIP3 H262949 5.792 10.506 11.228 -0.0845 -0.4684 1.4392 2776TIP3 OH262950 6.310 11.217 7.889 0.2365 0.6477 -0.3320 2776TIP3 H162951 6.341 11.240 7.802 1.0266 0.0982 -0.2019 2776TIP3 H262952 6.381 11.244 7.948 1.3677 -2.2889 -0.1933 2777TIP3 OH262953 0.285 4.498 12.662 0.0972 0.3997 0.5216 2777TIP3 H162954 0.327 4.552 12.729 0.3581 -1.7168 2.1601 2777TIP3 H262955 0.347 4.427 12.647 -1.5127 -1.0968 0.6682 2778TIP3 OH262956 6.156 8.628 10.906 0.2848 0.1759 -0.1429 2778TIP3 H162957 6.176 8.535 10.905 1.6478 0.3535 2.0798 2778TIP3 H262958 6.222 8.668 10.850 1.4545 0.0156 1.0729 2779TIP3 OH262959 8.982 8.941 8.145 0.0547 -0.0831 0.0159 2779TIP3 H162960 9.021 8.859 8.177 -0.7336 -0.6700 -0.5031 2779TIP3 H262961 9.035 8.964 8.069 0.2856 -0.0970 0.1685 2780TIP3 OH262962 10.695 7.006 11.651 0.6617 0.3866 0.6829 2780TIP3 H162963 10.764 6.939 11.652 1.7321 1.4453 1.0231 2780TIP3 H262964 10.666 7.012 11.742 0.0482 -0.1158 0.5257 2781TIP3 OH262965 6.505 6.130 13.005 0.2316 1.0494 -0.4050 2781TIP3 H162966 6.590 6.171 12.987 -0.0031 2.1243 0.7533 2781TIP3 H262967 6.477 6.169 13.088 -0.7479 -0.3477 -0.0389 2782TIP3 OH262968 0.349 9.756 14.991 0.1572 0.3511 0.0660 2782TIP3 H162969 0.253 9.762 14.999 0.1142 -0.0002 -0.1514 2782TIP3 H262970 0.379 9.847 15.000 -0.0701 0.2961 1.6801 2783TIP3 OH262971 9.196 4.401 7.967 -0.1297 0.2045 -0.1496 2783TIP3 H162972 9.166 4.464 7.902 0.2753 0.3983 -0.1493 2783TIP3 H262973 9.264 4.350 7.923 0.5563 0.7230 0.2980 2784TIP3 OH262974 2.618 5.227 13.599 0.0562 0.2368 0.2852 2784TIP3 H162975 2.713 5.230 13.612 0.0694 -1.1985 0.6690 2784TIP3 H262976 2.607 5.218 13.505 0.4512 -2.7441 0.4476 2785TIP3 OH262977 1.387 7.266 8.628 -0.3690 0.0255 0.3480 2785TIP3 H162978 1.323 7.325 8.668 -0.8891 -0.6662 0.5747 2785TIP3 H262979 1.467 7.279 8.678 -0.6297 0.1553 0.7341 2786TIP3 OH262980 11.122 5.120 10.932 -0.7900 -0.2663 0.7039 2786TIP3 H162981 11.048 5.127 10.871 -0.5567 -0.3906 0.3992 2786TIP3 H262982 11.143 5.210 10.955 -1.7008 -0.2667 1.6208 2787TIP3 OH262983 7.251 2.922 7.509 -0.0503 -0.5978 -0.6390 2787TIP3 H162984 7.180 2.910 7.447 -0.5616 0.9206 -0.3697 2787TIP3 H262985 7.211 2.964 7.585 1.1526 0.5358 -0.5871 2788TIP3 OH262986 9.768 1.152 13.646 -0.0541 -0.0390 0.8427 2788TIP3 H162987 9.737 1.096 13.717 -1.1662 1.3714 1.5306 2788TIP3 H262988 9.799 1.231 13.689 0.0790 0.4927 -0.1832 2789TIP3 OH262989 8.736 11.369 7.361 -0.3266 0.0832 0.7270 2789TIP3 H162990 8.822 11.406 7.378 0.0061 0.0799 -0.8162 2789TIP3 H262991 8.678 11.445 7.353 -0.5294 0.0817 1.8935 2790TIP3 OH262992 7.344 2.253 9.959 -0.0801 -1.0070 0.2267 2790TIP3 H162993 7.426 2.300 9.972 0.3895 -1.4675 -0.9874 2790TIP3 H262994 7.359 2.199 9.882 -1.8487 -0.3612 -0.6228 2791TIP3 OH262995 1.929 6.041 8.440 -0.2835 -0.2041 -0.4999 2791TIP3 H162996 1.981 5.973 8.398 0.3996 -0.3945 0.5979 2791TIP3 H262997 1.856 5.994 8.481 -1.0394 -0.0004 -1.5872 2792TIP3 OH262998 6.308 10.088 8.382 -0.2436 0.3748 -0.0731 2792TIP3 H162999 6.347 10.172 8.406 0.5620 0.4378 -1.5116 2792TIP3 H263000 6.266 10.103 8.298 -0.0596 -0.6656 -0.3699 2793TIP3 OH263001 7.187 1.650 8.027 0.1581 0.2063 -0.0016 2793TIP3 H163002 7.238 1.591 7.971 -0.0767 -2.2672 2.2006 2793TIP3 H263003 7.134 1.591 8.081 -1.8744 2.5723 0.7359 2794TIP3 OH263004 1.283 0.442 14.969 -0.3381 -0.0081 0.0027 2794TIP3 H163005 1.195 0.466 15.000 -1.2335 -0.9927 -1.6248 2794TIP3 H263006 1.305 0.364 15.020 -0.6278 -0.0549 0.0624 2795TIP3 OH263007 9.122 1.178 14.397 -0.0651 -0.0337 -0.0089 2795TIP3 H163008 9.204 1.151 14.356 -0.4100 -0.1714 -0.6096 2795TIP3 H263009 9.149 1.234 14.470 0.7297 -2.6804 1.8959 2796TIP3 OH263010 0.078 3.086 8.300 -0.2871 -0.6560 -0.0057 2796TIP3 H163011 0.059 3.126 8.215 0.3743 0.4970 0.3738 2796TIP3 H263012 0.088 3.159 8.360 0.7104 -1.3837 0.7662 2797TIP3 OH263013 5.540 11.465 7.976 0.4199 0.7508 -0.1754 2797TIP3 H163014 5.612 11.507 7.930 1.1926 -3.1831 -3.0060 2797TIP3 H263015 5.461 11.504 7.937 0.9942 2.1114 -0.0359 2798TIP3 OH263016 7.909 1.125 12.078 -0.0075 0.8102 -0.6003 2798TIP3 H163017 7.886 1.063 12.147 3.2234 -0.8873 -0.8350 2798TIP3 H263018 7.875 1.086 11.998 -0.0616 0.5600 -0.4562 2799TIP3 OH263019 6.846 1.624 12.162 0.2679 -0.4197 -0.0792 2799TIP3 H163020 6.781 1.657 12.100 0.3993 1.0428 0.5028 2799TIP3 H263021 6.814 1.656 12.247 1.6682 0.2294 0.2228 2800TIP3 OH263022 4.102 9.666 11.498 -0.3147 0.3851 0.4209 2800TIP3 H163023 4.106 9.622 11.414 0.0235 0.9893 0.1130 2800TIP3 H263024 4.192 9.693 11.516 -0.5236 1.0043 0.5640 2801TIP3 OH263025 1.347 4.399 11.201 0.1984 0.0916 0.1443 2801TIP3 H163026 1.288 4.403 11.126 1.1692 -0.5783 -0.6888 2801TIP3 H263027 1.435 4.403 11.162 0.7204 -0.5408 1.2241 2802TIP3 OH263028 4.831 4.110 8.432 0.2537 0.0001 0.1459 2802TIP3 H163029 4.824 4.048 8.505 0.4040 -0.1577 0.0259 2802TIP3 H263030 4.772 4.181 8.456 0.3526 -0.0207 0.4523 2803TIP3 OH263031 10.594 3.015 7.733 -0.2699 0.4324 -0.0927 2803TIP3 H163032 10.677 3.043 7.771 -0.8131 2.2383 -0.1425 2803TIP3 H263033 10.617 2.943 7.675 1.1199 0.2653 0.6196 2804TIP3 OH263034 4.340 4.599 13.537 0.0949 -0.8363 0.3700 2804TIP3 H163035 4.327 4.553 13.454 0.7364 -0.0921 -0.1546 2804TIP3 H263036 4.331 4.530 13.603 -1.9188 -1.1743 -0.1973 2805TIP3 OH263037 10.963 6.068 9.822 1.0421 0.0557 0.6202 2805TIP3 H163038 10.954 6.144 9.763 -0.0589 -2.3419 -2.6080 2805TIP3 H263039 11.053 6.039 9.810 1.4255 0.6830 1.7649 2806TIP3 OH263040 8.971 3.000 12.892 0.2672 0.2365 0.1021 2806TIP3 H163041 9.009 3.086 12.874 2.0645 -0.7449 -1.1015 2806TIP3 H263042 9.000 2.945 12.820 0.7649 -1.8644 1.7884 2807TIP3 OH263043 2.106 1.035 11.148 -0.3411 0.1462 0.4340 2807TIP3 H163044 2.187 1.006 11.189 0.6228 0.8614 -0.8952 2807TIP3 H263045 2.036 0.999 11.204 0.8614 -1.0079 1.2499 2808TIP3 OH263046 -0.029 7.384 12.582 -0.2830 -0.4259 -0.5624 2808TIP3 H163047 -0.014 7.316 12.648 1.3726 0.0520 -0.3954 2808TIP3 H263048 0.047 7.442 12.590 -0.2472 -0.1264 -2.5938 2809TIP3 OH263049 3.161 3.467 14.916 -0.0458 0.1423 0.7212 2809TIP3 H163050 3.219 3.394 14.894 0.2178 0.2590 1.0166 2809TIP3 H263051 3.212 3.545 14.897 0.4794 0.2591 2.4003 2810TIP3 OH263052 7.399 4.679 8.219 -0.1902 0.4869 -0.6795 2810TIP3 H163053 7.441 4.753 8.263 -2.6987 0.9852 1.0913 2810TIP3 H263054 7.317 4.666 8.267 -1.2960 -1.4534 -2.9037 2811TIP3 OH263055 9.639 5.467 13.932 -0.3589 -0.3855 0.2473 2811TIP3 H163056 9.714 5.522 13.956 -0.7209 1.0115 -1.5622 2811TIP3 H263057 9.678 5.390 13.891 0.1481 0.8464 -1.7293 2812TIP3 OH263058 2.722 7.559 7.522 -0.5461 0.3770 -0.2274 2812TIP3 H163059 2.657 7.612 7.475 -0.4744 1.5208 0.9390 2812TIP3 H263060 2.764 7.619 7.582 1.2209 -0.4911 -0.5403 2813TIP3 OH263061 1.899 9.940 12.218 -0.0802 -0.1217 0.1775 2813TIP3 H163062 1.817 9.902 12.187 0.9293 0.3856 -3.6469 2813TIP3 H263063 1.872 10.005 12.284 -2.6521 -0.5725 -0.3350 2814TIP3 OH263064 5.057 2.139 7.217 0.2874 0.2038 0.0812 2814TIP3 H163065 5.112 2.169 7.290 1.1104 1.1589 -0.8988 2814TIP3 H263066 4.984 2.200 7.215 0.6982 0.6799 -0.4084 2815TIP3 OH263067 9.414 11.020 8.003 0.7064 0.5566 0.3694 2815TIP3 H163068 9.404 10.948 8.066 -0.4744 0.8789 0.5775 2815TIP3 H263069 9.433 10.976 7.920 1.7298 0.1017 0.8328 2816TIP3 OH263070 11.497 5.983 14.063 -0.2542 -0.3588 -0.6453 2816TIP3 H163071 11.551 5.929 14.121 -0.0768 -0.0147 -0.4877 2816TIP3 H263072 11.434 5.921 14.025 -0.5319 -0.5419 0.1024 2817TIP3 OH263073 1.974 5.489 12.450 -0.1327 0.0994 0.4057 2817TIP3 H163074 1.915 5.525 12.516 1.6795 1.8671 1.1832 2817TIP3 H263075 1.992 5.562 12.391 0.5458 -0.6641 -0.3701 2818TIP3 OH263076 8.036 1.503 12.477 -0.6624 -0.1291 -0.5740 2818TIP3 H163077 8.036 1.503 12.381 -1.6049 1.4265 -0.5991 2818TIP3 H263078 8.121 1.541 12.500 -0.2592 -0.8900 -0.7742 2819TIP3 OH263079 11.089 0.861 14.492 0.1895 0.4459 -0.4605 2819TIP3 H163080 11.001 0.861 14.455 0.6395 -0.9102 -1.6287 2819TIP3 H263081 11.083 0.919 14.568 -1.5781 0.7604 -0.7906 2820TIP3 OH263082 5.666 3.808 9.421 0.0026 -0.3077 0.3293 2820TIP3 H163083 5.598 3.767 9.368 -0.4154 0.3487 0.3483 2820TIP3 H263084 5.648 3.781 9.511 0.1633 -0.6687 0.2552 2821TIP3 OH263085 6.228 2.294 13.729 -0.3607 -0.8227 0.5380 2821TIP3 H163086 6.212 2.233 13.801 1.8368 -1.9109 0.1996 2821TIP3 H263087 6.321 2.315 13.736 -0.6669 1.1335 -0.4482 2822TIP3 OH263088 5.722 7.402 10.126 0.1092 -0.7209 0.1113 2822TIP3 H163089 5.771 7.324 10.151 -1.4677 -1.1755 1.9907 2822TIP3 H263090 5.630 7.375 10.132 -0.4535 0.4138 -2.2252 2823TIP3 OH263091 10.066 8.170 15.031 -0.2127 -0.0330 -0.0974 2823TIP3 H163092 10.103 8.251 14.997 -0.4735 0.2993 0.4023 2823TIP3 H263093 10.038 8.191 15.120 -1.4405 -0.3198 -0.4021 2824TIP3 OH263094 4.447 10.024 8.693 0.0631 -0.0239 0.2455 2824TIP3 H163095 4.419 10.070 8.772 -0.5428 0.6853 -0.3717 2824TIP3 H263096 4.369 9.978 8.662 0.6090 -1.3219 0.7360 2825TIP3 OH263097 9.299 3.048 14.457 0.0076 -0.3815 -0.1224 2825TIP3 H163098 9.372 2.993 14.487 0.8393 0.1559 -1.1009 2825TIP3 H263099 9.230 2.986 14.434 -0.5334 -0.8325 2.4612 2826TIP3 OH263100 2.222 1.784 8.772 0.2863 0.5680 -0.6150 2826TIP3 H163101 2.178 1.854 8.724 -1.2600 -0.4403 -0.7339 2826TIP3 H263102 2.269 1.734 8.705 0.0804 0.5580 -0.7517 2827TIP3 OH263103 7.583 2.563 7.280 0.1834 0.6909 0.8669 2827TIP3 H163104 7.678 2.573 7.279 0.0201 2.5170 -0.1913 2827TIP3 H263105 7.568 2.474 7.250 1.5231 0.9306 -0.6346 2828TIP3 OH263106 5.428 9.981 9.044 -0.2426 0.0605 0.2749 2828TIP3 H163107 5.380 9.913 8.998 -1.3461 1.2297 -0.3651 2828TIP3 H263108 5.433 10.054 8.981 1.0694 0.5080 0.8620 2829TIP3 OH263109 10.730 9.116 14.298 -0.0401 -0.1394 0.5898 2829TIP3 H163110 10.797 9.119 14.230 0.5984 -0.0090 1.2080 2829TIP3 H263111 10.696 9.027 14.295 0.0024 -0.1385 0.1149 2830TIP3 OH263112 6.373 3.278 8.206 0.1908 -0.6726 0.0319 2830TIP3 H163113 6.287 3.244 8.182 0.0981 -0.4893 0.0987 2830TIP3 H263114 6.357 3.328 8.286 0.7587 -2.5759 1.4061 2831TIP3 OH263115 3.694 0.466 10.262 -0.5009 -0.2398 -0.1004 2831TIP3 H163116 3.682 0.448 10.168 1.2785 -0.5331 -0.3114 2831TIP3 H263117 3.628 0.531 10.282 -0.5503 0.2685 -1.7203 2832TIP3 OH263118 0.256 0.897 13.585 -0.5050 0.1972 0.5463 2832TIP3 H163119 0.283 0.808 13.607 -2.1085 -0.3477 0.4413 2832TIP3 H263120 0.256 0.943 13.669 -2.3093 -0.6758 1.0793 2833TIP3 OH263121 1.390 3.837 7.841 -0.0481 -0.3389 -0.3521 2833TIP3 H163122 1.463 3.778 7.862 0.7161 1.0315 1.0596 2833TIP3 H263123 1.337 3.840 7.921 -1.3434 -0.8564 -1.1702 2834TIP3 OH263124 0.982 7.903 11.898 0.0310 -0.4084 0.4635 2834TIP3 H163125 1.017 7.815 11.883 -1.2292 -0.8992 0.2595 2834TIP3 H263126 1.057 7.953 11.930 0.4336 -1.9715 2.1833 2835TIP3 OH263127 8.128 11.260 8.118 -0.0293 -0.1322 0.0336 2835TIP3 H163128 8.108 11.299 8.033 0.6712 -0.6166 -0.3665 2835TIP3 H263129 8.189 11.189 8.098 -2.1723 -2.2609 0.5896 2836TIP3 OH263130 5.228 4.814 11.883 -0.3040 0.3849 0.4906 2836TIP3 H163131 5.182 4.838 11.963 -0.2735 -1.1204 0.9895 2836TIP3 H263132 5.321 4.824 11.905 -0.2899 -0.1902 0.7121 2837TIP3 OH263133 3.378 1.276 9.006 0.0279 -0.4106 -0.0642 2837TIP3 H163134 3.448 1.234 9.056 -1.0995 -0.3909 1.6543 2837TIP3 H263135 3.338 1.336 9.069 -0.7464 0.4838 -1.3719 2838TIP3 OH263136 8.705 2.886 12.723 -0.1753 0.3072 -0.3170 2838TIP3 H163137 8.703 2.851 12.633 -0.0912 -0.7707 0.0800 2838TIP3 H263138 8.796 2.911 12.737 -0.2548 0.7788 -0.6433 2839TIP3 OH263139 1.261 3.993 11.752 0.0385 0.1731 -0.4221 2839TIP3 H163140 1.305 4.077 11.742 -1.3572 0.8475 -1.0276 2839TIP3 H263141 1.262 3.977 11.847 1.9854 -0.0816 -0.4431 2840TIP3 OH263142 0.556 9.116 9.101 0.0290 0.5554 0.4435 2840TIP3 H163143 0.609 9.074 9.033 -1.6963 0.2030 -0.7339 2840TIP3 H263144 0.592 9.204 9.108 1.4104 0.0268 0.4267 2841TIP3 OH263145 1.423 1.187 8.601 -0.5109 0.0181 -0.0993 2841TIP3 H163146 1.412 1.092 8.600 -2.2963 0.1800 0.0018 2841TIP3 H263147 1.499 1.202 8.657 1.7440 -1.4559 -2.5957 2842TIP3 OH263148 6.066 2.022 9.496 -0.2142 -0.3496 0.6603 2842TIP3 H163149 6.043 2.054 9.583 -0.1402 1.6308 0.0141 2842TIP3 H263150 6.029 1.934 9.492 -1.0888 -0.1078 2.3202 2843TIP3 OH263151 9.458 3.499 10.423 0.4985 -0.0483 0.0959 2843TIP3 H163152 9.367 3.475 10.440 0.4119 0.6332 0.6239 2843TIP3 H263153 9.504 3.415 10.420 -0.3299 -0.4861 -1.3865 2844TIP3 OH263154 2.519 5.243 11.937 -0.1934 0.2287 0.1104 2844TIP3 H163155 2.546 5.216 11.849 -1.7623 -0.3562 -0.2248 2844TIP3 H263156 2.531 5.165 11.991 -0.4398 0.2027 0.1293 2845TIP3 OH263157 4.577 4.118 12.193 -0.1691 0.1330 -0.2606 2845TIP3 H163158 4.563 4.063 12.116 -1.5837 0.7878 -0.5017 2845TIP3 H263159 4.663 4.157 12.179 1.0109 -2.1837 0.0532 2846TIP3 OH263160 6.698 2.552 14.399 -0.4151 0.4993 -0.4124 2846TIP3 H163161 6.697 2.572 14.305 -1.6085 -0.4100 -0.6179 2846TIP3 H263162 6.788 2.569 14.426 -0.3619 2.0366 -1.4391 2847TIP3 OH263163 2.488 2.911 10.280 0.0802 0.0557 0.0211 2847TIP3 H163164 2.413 2.860 10.308 0.0876 -0.3350 -0.6654 2847TIP3 H263165 2.525 2.862 10.207 0.5698 0.6207 -0.1187 2848TIP3 OH263166 1.338 9.632 14.006 0.0447 0.1188 -0.1905 2848TIP3 H163167 1.404 9.589 13.951 -0.2987 -0.5750 -0.0748 2848TIP3 H263168 1.263 9.572 14.005 -1.2162 1.6083 -1.6097 2849TIP3 OH263169 9.101 2.066 10.446 -0.1140 0.5010 -0.5617 2849TIP3 H163170 9.180 2.107 10.483 1.4817 0.2597 -3.3915 2849TIP3 H263171 9.081 1.994 10.505 0.5277 1.8131 1.3473 2850TIP3 OH263172 6.421 1.800 12.777 -0.2771 -0.5866 0.6721 2850TIP3 H163173 6.394 1.886 12.745 0.8443 -0.8721 -1.1913 2850TIP3 H263174 6.347 1.769 12.828 -1.1862 0.9735 0.3593 2851TIP3 OH263175 9.684 10.719 11.221 0.1755 -0.6848 -0.4681 2851TIP3 H163176 9.778 10.735 11.230 0.2018 -1.3532 0.5901 2851TIP3 H263177 9.662 10.758 11.137 1.3153 -0.1293 -0.5401 2852TIP3 OH263178 2.646 0.809 12.620 -0.0874 -0.1703 -0.3105 2852TIP3 H163179 2.588 0.749 12.573 0.8719 -0.6924 -0.8615 2852TIP3 H263180 2.677 0.870 12.553 0.1295 0.0135 -0.0477 2853TIP3 OH263181 3.544 3.581 9.883 -0.0532 -0.2744 0.3773 2853TIP3 H163182 3.630 3.579 9.841 -0.6640 -1.6516 -0.9122 2853TIP3 H263183 3.487 3.624 9.819 -0.1633 1.6770 1.6800 2854TIP3 OH263184 7.282 0.788 9.016 -0.6408 0.5391 0.7085 2854TIP3 H163185 7.284 0.773 8.921 -0.6703 2.0392 0.4548 2854TIP3 H263186 7.194 0.821 9.033 -0.2304 1.4740 1.0568 2855TIP3 OH263187 6.157 1.260 9.949 0.1030 0.1393 -0.0866 2855TIP3 H163188 6.089 1.199 9.974 0.9736 -0.9173 -0.2298 2855TIP3 H263189 6.238 1.221 9.983 0.8073 0.6901 -1.0785 2856TIP3 OH263190 11.287 1.150 9.994 0.0941 0.6773 0.0655 2856TIP3 H163191 11.269 1.057 9.982 1.7035 0.1621 1.2442 2856TIP3 H263192 11.382 1.155 10.003 -0.0813 2.1843 1.8166 2857TIP3 OH263193 2.903 3.036 12.348 -0.0320 0.2377 -0.0244 2857TIP3 H163194 2.861 2.983 12.415 0.0169 0.0949 -0.1058 2857TIP3 H263195 2.908 3.124 12.385 -1.1222 0.4370 -0.3242 2858TIP3 OH263196 7.929 0.514 10.485 -0.5625 0.2849 0.6616 2858TIP3 H163197 7.954 0.599 10.448 -1.0990 -0.5241 -1.7568 2858TIP3 H263198 7.835 0.508 10.470 -0.4494 -0.9414 0.3018 2859TIP3 OH263199 0.051 7.661 8.578 0.4224 -0.0023 -0.2133 2859TIP3 H163200 -0.000 7.631 8.503 -0.1561 -0.9129 0.5244 2859TIP3 H263201 0.067 7.582 8.629 0.7345 0.6167 0.6619 2860TIP3 OH263202 4.608 10.630 8.615 -0.4983 -0.5330 0.4061 2860TIP3 H163203 4.695 10.596 8.635 0.1785 -0.4381 -2.0734 2860TIP3 H263204 4.562 10.556 8.575 -1.1454 -0.2134 0.5383 2861TIP3 OH263205 1.523 11.580 12.440 -0.0494 0.0581 0.2355 2861TIP3 H163206 1.558 11.520 12.507 -0.0573 0.0486 0.2306 2861TIP3 H263207 1.597 11.597 12.382 0.5310 1.6516 1.3635 2862TIP3 OH263208 9.080 10.969 9.627 0.2807 -0.5036 0.5846 2862TIP3 H163209 9.018 11.008 9.689 -1.8798 -2.3315 -0.2886 2862TIP3 H263210 9.034 10.974 9.543 0.1346 -4.1806 0.3118 2863TIP3 OH263211 8.824 3.279 7.198 -0.1089 -0.1524 -0.2014 2863TIP3 H163212 8.758 3.216 7.227 0.5630 -0.0427 1.6880 2863TIP3 H263213 8.885 3.226 7.147 -1.0339 -0.4620 -1.0275 2864TIP3 OH263214 1.894 6.810 7.531 0.2382 0.2259 0.0972 2864TIP3 H163215 1.799 6.814 7.542 0.3658 2.1262 0.8518 2864TIP3 H263216 1.909 6.727 7.486 -1.6878 -0.5434 0.7657 2865TIP3 OH263217 3.736 7.280 8.815 -0.0585 -0.2000 -0.2228 2865TIP3 H163218 3.702 7.363 8.781 0.5002 0.4355 0.7216 2865TIP3 H263219 3.825 7.274 8.779 -0.1062 -0.4047 -0.3073 2866TIP3 OH263220 1.246 5.058 8.019 0.4340 0.0950 0.2061 2866TIP3 H163221 1.176 5.103 7.972 1.1639 2.0896 0.9664 2866TIP3 H263222 1.234 5.082 8.110 2.2148 0.6604 0.3347 2867TIP3 OH263223 0.470 2.351 8.369 0.3108 0.0779 0.6121 2867TIP3 H163224 0.463 2.361 8.464 3.0913 0.8064 0.8153 2867TIP3 H263225 0.451 2.438 8.333 0.8899 0.2065 0.6189 2868TIP3 OH263226 8.504 11.044 8.444 -0.0470 -0.5694 0.5256 2868TIP3 H163227 8.415 11.067 8.417 -0.4127 -1.4886 0.8926 2868TIP3 H263228 8.527 10.968 8.390 -0.9136 -2.6513 2.8422 2869TIP3 OH263229 2.682 7.834 9.723 0.8589 0.3256 -0.1192 2869TIP3 H163230 2.653 7.746 9.700 -0.1047 0.4399 0.5964 2869TIP3 H263231 2.602 7.878 9.753 2.0079 -0.0283 4.1373 2870TIP3 OH263232 7.493 8.042 12.916 0.3321 0.4657 0.0773 2870TIP3 H163233 7.435 7.970 12.942 0.3125 0.3584 -0.2635 2870TIP3 H263234 7.442 8.092 12.852 0.9699 -0.1812 -0.9537 2871TIP3 OH263235 0.712 7.392 10.310 0.1995 -0.1961 0.3110 2871TIP3 H163236 0.733 7.305 10.275 -2.2768 -0.1388 -1.5938 2871TIP3 H263237 0.730 7.385 10.403 2.2003 -2.0215 -0.1201 2872TIP3 OH263238 10.344 5.823 14.960 -0.1520 -0.0834 0.4702 2872TIP3 H163239 10.374 5.909 14.989 -1.8689 0.4109 0.8992 2872TIP3 H263240 10.305 5.784 15.038 -1.1200 -0.4502 -0.1881 2873TIP3 OH263241 4.655 0.958 10.816 -0.1140 0.8536 0.0117 2873TIP3 H163242 4.566 0.980 10.842 0.2201 2.2959 -0.0241 2873TIP3 H263243 4.644 0.881 10.759 -1.0776 -0.7169 2.1496 2874TIP3 OH263244 1.030 7.895 14.820 0.0916 -0.2205 -0.0730 2874TIP3 H163245 1.126 7.891 14.828 0.0393 -0.7063 0.3657 2874TIP3 H263246 1.008 7.832 14.752 0.2757 1.6893 -1.9916 2875TIP3 OH263247 5.474 5.318 14.732 -0.0481 0.2039 -0.3305 2875TIP3 H163248 5.406 5.380 14.761 -0.5450 -1.0275 1.2921 2875TIP3 H263249 5.429 5.260 14.671 -0.9768 -1.5373 1.8502 2876TIP3 OH263250 4.261 7.315 14.885 0.3302 -0.3816 0.6696 2876TIP3 H163251 4.239 7.237 14.833 -1.6814 0.5626 0.0101 2876TIP3 H263252 4.206 7.308 14.963 -0.5930 0.7952 0.1648 2877TIP3 OH263253 5.541 11.481 11.244 -0.1916 0.0790 0.2137 2877TIP3 H163254 5.611 11.546 11.230 -0.2778 0.1444 0.0882 2877TIP3 H263255 5.543 11.465 11.339 -0.1181 0.2055 0.2346 2878TIP3 OH263256 8.571 1.612 8.350 -0.1446 -0.3411 0.0371 2878TIP3 H163257 8.611 1.677 8.407 -1.5994 0.6556 -0.0279 2878TIP3 H263258 8.526 1.551 8.409 -0.6775 0.0210 0.0061 2879TIP3 OH263259 6.220 1.177 12.940 0.2069 0.1872 0.8065 2879TIP3 H163260 6.309 1.176 12.974 0.7079 0.7767 -0.4212 2879TIP3 H263261 6.204 1.268 12.916 -0.4184 -0.0528 0.2635 2880TIP3 OH263262 1.560 3.481 13.596 -0.3388 0.3544 -0.4282 2880TIP3 H163263 1.548 3.537 13.520 -1.9599 -0.4022 -0.7679 2880TIP3 H263264 1.510 3.523 13.666 -0.6567 -0.0657 -0.3923 2881TIP3 OH263265 3.629 5.917 13.041 0.3496 0.2642 0.0645 2881TIP3 H163266 3.668 5.980 13.101 0.8672 0.8977 -0.9123 2881TIP3 H263267 3.557 5.878 13.091 0.0565 1.5794 0.7097 2882TIP3 OH263268 7.114 6.453 9.986 0.9431 -0.7173 0.4010 2882TIP3 H163269 7.092 6.360 9.987 2.2425 -1.0490 1.4743 2882TIP3 H263270 7.209 6.455 9.986 0.9462 0.6389 -0.6954 2883TIP3 OH263271 5.569 6.284 9.837 0.0051 -0.2115 0.5628 2883TIP3 H163272 5.589 6.264 9.928 4.7182 -0.7111 -0.3446 2883TIP3 H263273 5.561 6.199 9.794 1.0212 -0.0448 0.0074 2884TIP3 OH263274 4.972 8.320 10.250 0.5514 -0.1026 0.8194 2884TIP3 H163275 4.879 8.323 10.228 0.4512 -1.5058 0.9692 2884TIP3 H263276 5.009 8.400 10.211 -0.3484 -0.5043 -0.9404 2885TIP3 OH263277 0.431 3.993 11.984 0.2899 0.2376 -0.4701 2885TIP3 H163278 0.425 4.055 12.056 1.1079 0.7235 -0.8136 2885TIP3 H263279 0.348 4.002 11.938 0.0970 0.5137 -0.0718 2886TIP3 OH263280 7.407 5.996 8.213 0.4375 -0.0030 0.3725 2886TIP3 H163281 7.327 5.990 8.161 -0.2256 3.2471 0.7969 2886TIP3 H263282 7.377 6.023 8.300 1.8089 -1.9351 1.5192 2887TIP3 OH263283 9.325 10.315 9.838 -0.1488 -0.3032 0.1502 2887TIP3 H163284 9.320 10.254 9.912 -1.8728 0.2577 0.5491 2887TIP3 H263285 9.340 10.260 9.762 1.0521 -0.9542 0.8319 2888TIP3 OH263286 4.356 1.848 11.096 -0.1033 -0.2124 -0.1070 2888TIP3 H163287 4.417 1.774 11.100 0.6513 0.4305 1.1252 2888TIP3 H263288 4.395 1.909 11.034 -0.6100 -0.7347 -0.9507 2889TIP3 OH263289 7.555 5.651 8.960 0.0389 -0.2513 0.2208 2889TIP3 H163290 7.584 5.579 8.906 -1.6753 0.1427 -1.3276 2889TIP3 H263291 7.483 5.615 9.013 -1.4451 0.4504 -1.2134 2890TIP3 OH263292 8.845 4.169 7.762 -0.0828 -0.2201 0.4497 2890TIP3 H163293 8.925 4.168 7.709 -0.7149 -0.3581 -0.5275 2890TIP3 H263294 8.823 4.262 7.771 -0.8580 -0.2366 -0.9412 2891TIP3 OH263295 10.976 4.833 8.894 0.1053 0.2517 -0.9159 2891TIP3 H163296 10.885 4.811 8.914 0.4218 0.3671 0.8080 2891TIP3 H263297 11.017 4.749 8.873 -0.4684 0.2497 -2.1052 2892TIP3 OH263298 5.601 1.660 8.320 0.0697 -0.2961 -0.0721 2892TIP3 H163299 5.617 1.599 8.248 -0.5267 0.8555 -1.2211 2892TIP3 H263300 5.667 1.728 8.308 -0.3552 0.1629 0.1552 2893TIP3 OH263301 4.474 8.492 12.675 -0.0783 -0.8445 -0.1214 2893TIP3 H163302 4.393 8.533 12.704 -0.1248 -0.8149 -0.2927 2893TIP3 H263303 4.524 8.563 12.634 -0.6481 -1.1857 -1.4562 2894TIP3 OH263304 9.152 9.674 11.985 0.6193 0.0784 0.1856 2894TIP3 H163305 9.173 9.583 12.005 -1.0573 -0.3947 -0.0856 2894TIP3 H263306 9.159 9.680 11.890 -0.8939 -0.2248 0.0368 2895TIP3 OH263307 0.108 9.445 10.618 0.4083 -0.0416 0.1241 2895TIP3 H163308 0.164 9.388 10.670 1.3045 0.6969 -0.0195 2895TIP3 H263309 0.098 9.525 10.671 0.7030 0.4111 -0.4919 2896TIP3 OH263310 5.373 6.673 8.113 0.3322 -0.6530 0.5153 2896TIP3 H163311 5.299 6.617 8.137 0.6757 -1.2687 0.1689 2896TIP3 H263312 5.409 6.632 8.034 -0.9190 1.4517 -1.2645 2897TIP3 OH263313 5.393 7.333 14.948 0.3957 -0.3152 -0.5332 2897TIP3 H163314 5.390 7.406 14.886 0.8508 0.3592 0.2234 2897TIP3 H263315 5.347 7.367 15.026 -0.9134 -1.4345 -0.7832 2898TIP3 OH263316 9.348 8.963 7.827 0.3206 0.1296 0.0382 2898TIP3 H163317 9.306 8.878 7.815 1.8394 -0.6762 0.1649 2898TIP3 H263318 9.398 8.976 7.747 1.2296 0.2189 0.6058 2899TIP3 OH263319 3.624 4.417 10.219 -0.1920 -0.1759 -0.6641 2899TIP3 H163320 3.679 4.354 10.172 0.9103 0.7630 -0.6669 2899TIP3 H263321 3.634 4.499 10.170 -0.0445 0.4877 0.4361 2900TIP3 OH263322 3.680 10.675 8.491 0.2090 0.0481 0.8185 2900TIP3 H163323 3.685 10.697 8.584 0.4670 -1.3804 1.1684 2900TIP3 H263324 3.650 10.755 8.449 -1.6142 0.2507 2.3386 2901TIP3 OH263325 6.325 10.391 9.083 -0.5806 -0.0292 0.0929 2901TIP3 H163326 6.290 10.431 9.003 -2.3510 -1.0851 0.3022 2901TIP3 H263327 6.302 10.452 9.153 -1.9882 -0.6517 0.2109 2902TIP3 OH263328 1.069 10.500 11.946 0.2117 0.0534 -0.1814 2902TIP3 H163329 1.142 10.510 11.884 2.1988 -0.9300 1.8386 2902TIP3 H263330 1.106 10.523 12.031 -0.7665 -3.6921 1.4686 2903TIP3 OH263331 5.611 10.817 8.425 -0.8319 -0.0241 0.8243 2903TIP3 H163332 5.604 10.732 8.381 0.2847 -0.1195 0.8071 2903TIP3 H263333 5.564 10.805 8.508 -2.6879 0.0650 -0.1697 2904TIP3 OH263334 1.265 9.943 8.003 0.0972 0.7136 -0.1552 2904TIP3 H163335 1.339 9.955 7.944 2.2167 -1.2298 1.8580 2904TIP3 H263336 1.254 10.028 8.046 1.2568 1.0266 -0.4404 2905TIP3 OH263337 9.618 11.283 9.089 -0.2564 -0.0818 -0.4088 2905TIP3 H163338 9.564 11.302 9.013 -0.5332 -0.4777 -0.3159 2905TIP3 H263339 9.566 11.314 9.164 0.8108 2.0699 -0.4729 2906TIP3 OH263340 9.515 7.074 8.659 -0.6469 -0.3510 -0.2748 2906TIP3 H163341 9.560 7.016 8.598 0.7601 0.1589 0.2494 2906TIP3 H263342 9.504 7.156 8.610 -0.7315 -0.3786 -0.3011 2907TIP3 OH263343 1.318 3.129 8.576 -0.2377 -0.3412 -0.0615 2907TIP3 H163344 1.379 3.147 8.504 -0.3912 2.0197 0.3312 2907TIP3 H263345 1.271 3.050 8.548 1.0048 -0.5733 -1.6641 2908TIP3 OH263346 7.791 10.059 9.770 0.4154 0.4400 -0.3803 2908TIP3 H163347 7.858 10.008 9.725 -0.3598 -0.4304 -0.5759 2908TIP3 H263348 7.831 10.082 9.854 0.1370 -2.1709 0.5544 2909TIP3 OH263349 3.386 3.813 11.646 -0.2978 0.1634 -0.2267 2909TIP3 H163350 3.336 3.876 11.595 -3.2075 -1.5064 0.3243 2909TIP3 H263351 3.403 3.741 11.586 -2.0027 -0.9329 0.5109 2910TIP3 OH263352 6.559 3.054 10.621 0.2307 -0.1256 -0.4932 2910TIP3 H163353 6.518 2.988 10.566 -0.7510 0.7672 -0.8642 2910TIP3 H263354 6.567 3.131 10.565 -0.3009 0.6361 0.4321 2911TIP3 OH263355 4.412 1.383 13.478 0.7100 0.4635 0.2530 2911TIP3 H163356 4.369 1.445 13.419 -2.1138 -0.4956 1.1420 2911TIP3 H263357 4.409 1.427 13.563 -0.8042 -0.5779 0.7779 2912TIP3 OH263358 8.044 2.020 12.979 0.6008 0.3088 0.4067 2912TIP3 H163359 8.064 2.113 12.980 0.8013 0.2622 1.5398 2912TIP3 H263360 8.057 1.991 13.069 -0.6500 -0.5729 0.3268 2913TIP3 OH263361 6.878 11.440 14.787 0.3095 -0.4658 -0.1911 2913TIP3 H163362 6.914 11.525 14.815 0.4558 -0.8863 0.9558 2913TIP3 H263363 6.825 11.412 14.862 -1.2317 -0.5458 -1.2716 2914TIP3 OH263364 10.023 6.311 8.826 0.2544 -0.5158 -0.5772 2914TIP3 H163365 10.084 6.357 8.884 0.4770 0.1941 -1.3575 2914TIP3 H263366 9.936 6.329 8.863 0.3375 0.5410 -0.8630 2915TIP3 OH263367 9.513 11.547 12.606 0.1804 -0.1454 0.4092 2915TIP3 H163368 9.537 11.554 12.698 -0.9960 0.9918 0.6543 2915TIP3 H263369 9.460 11.625 12.588 -0.2032 -0.6962 -1.0378 2916TIP3 OH263370 9.066 2.094 8.348 0.2421 0.3910 0.0550 2916TIP3 H163371 9.003 2.088 8.277 0.2990 0.5161 -0.0080 2916TIP3 H263372 9.151 2.074 8.308 0.1897 -0.2102 0.2289 2917TIP3 OH263373 7.528 10.513 14.293 0.3540 -0.0251 -0.0674 2917TIP3 H163374 7.448 10.468 14.265 -0.2836 1.7046 -1.1991 2917TIP3 H263375 7.592 10.492 14.225 0.2059 0.3704 -0.3295 2918TIP3 OH263376 5.708 0.726 8.107 0.8954 -0.2895 -0.2509 2918TIP3 H163377 5.709 0.635 8.078 -3.6797 0.1794 -2.9329 2918TIP3 H263378 5.655 0.771 8.041 4.0164 4.7138 0.1928 2919TIP3 OH263379 10.899 9.853 11.111 -0.5772 -0.0574 0.4023 2919TIP3 H163380 10.881 9.941 11.142 -1.5539 -0.1607 0.1382 2919TIP3 H263381 10.925 9.805 11.190 1.4379 0.8001 0.3418 2920TIP3 OH263382 6.956 5.028 8.894 -0.7016 -0.2662 0.0302 2920TIP3 H163383 6.998 5.111 8.915 -0.6488 -0.3939 0.4262 2920TIP3 H263384 6.863 5.044 8.904 -0.8674 0.3402 -1.9261 2921TIP3 OH263385 6.593 1.496 12.893 0.3780 0.2875 -0.4092 2921TIP3 H163386 6.662 1.461 12.949 -1.3658 1.9580 3.1659 2921TIP3 H263387 6.621 1.584 12.871 0.4252 0.1388 -0.9480 2922TIP3 OH263388 1.981 1.974 9.612 -0.3245 0.7563 0.2133 2922TIP3 H163389 1.887 1.989 9.618 -0.2996 0.4564 1.5515 2922TIP3 H263390 2.019 2.033 9.677 0.3841 0.6243 -0.0743 2923TIP3 OH263391 5.654 2.921 9.827 -0.0658 -0.6381 -0.2335 2923TIP3 H163392 5.614 3.005 9.848 0.8475 -0.3198 0.2888 2923TIP3 H263393 5.586 2.873 9.780 -0.7245 0.2458 -0.2064 2924TIP3 OH263394 9.179 3.418 7.615 0.0259 -0.1420 0.3391 2924TIP3 H163395 9.204 3.326 7.602 1.4826 0.2040 0.4546 2924TIP3 H263396 9.118 3.437 7.544 -0.5906 -1.3003 0.5356 2925TIP3 OH263397 3.742 0.721 9.264 -0.7284 0.6247 0.0000 2925TIP3 H163398 3.823 0.741 9.311 0.4427 -1.3966 -1.0051 2925TIP3 H263399 3.673 0.752 9.323 0.7307 1.5787 1.3163 2926TIP3 OH263400 9.436 1.313 13.403 0.0338 -0.5606 0.0796 2926TIP3 H163401 9.390 1.298 13.485 0.6313 0.9479 0.7244 2926TIP3 H263402 9.431 1.229 13.357 -4.0750 -0.2879 -0.3075 2927TIP3 OH263403 0.267 1.132 10.052 -0.2635 -0.5972 0.4483 2927TIP3 H163404 0.238 1.147 10.142 -0.0162 0.7444 0.3330 2927TIP3 H263405 0.317 1.210 10.030 -0.9881 -0.5250 -1.1152 2928TIP3 OH263406 0.251 1.707 9.017 0.0453 -0.3014 -0.0398 2928TIP3 H163407 0.217 1.677 8.933 2.3344 1.9484 -1.9172 2928TIP3 H263408 0.218 1.797 9.026 -0.5284 -0.6507 1.7220 2929TIP3 OH263409 2.258 5.924 11.752 -0.0975 0.4091 0.7948 2929TIP3 H163410 2.239 5.982 11.678 1.5450 0.6055 0.4847 2929TIP3 H263411 2.327 5.969 11.800 0.3487 -0.7157 1.2379 2930TIP3 OH263412 4.032 9.043 7.599 0.2488 -0.4448 0.8107 2930TIP3 H163413 4.120 9.006 7.593 0.0701 -0.8441 0.6522 2930TIP3 H263414 4.019 9.085 7.514 0.3232 -0.3022 0.8697 2931TIP3 OH263415 3.394 7.864 8.003 0.6344 0.0752 0.0100 2931TIP3 H163416 3.345 7.782 7.997 1.8748 -0.6221 -1.0302 2931TIP3 H263417 3.471 7.850 7.949 1.0204 1.8438 0.0488 2932TIP3 OH263418 1.606 7.530 9.520 0.4594 -0.3789 -0.7516 2932TIP3 H163419 1.615 7.476 9.599 -0.1984 -1.4199 -1.3600 2932TIP3 H263420 1.513 7.553 9.518 0.6941 0.6041 -0.6253 2933TIP3 OH263421 9.851 0.203 14.048 -0.8336 -0.0380 -0.3944 2933TIP3 H163422 9.855 0.294 14.079 -0.0073 -0.7075 1.6290 2933TIP3 H263423 9.943 0.178 14.037 -0.7567 -1.8026 2.9648 2934TIP3 OH263424 0.092 4.492 11.793 0.0487 0.1546 -0.2786 2934TIP3 H163425 0.178 4.536 11.795 0.2190 -0.1996 0.3061 2934TIP3 H263426 0.069 4.480 11.885 0.7401 -2.3941 -0.3837 2935TIP3 OH263427 1.743 7.744 11.505 -0.2329 0.5487 0.1625 2935TIP3 H163428 1.723 7.762 11.413 1.0133 0.8311 -0.0742 2935TIP3 H263429 1.662 7.706 11.541 -0.9868 1.1649 -0.8424 2936TIP3 OH263430 5.109 10.561 8.108 0.2677 -0.1307 0.1101 2936TIP3 H163431 5.189 10.520 8.141 0.7189 -1.3153 -2.2645 2936TIP3 H263432 5.132 10.654 8.101 0.3879 0.0598 2.2374 2937TIP3 OH263433 8.534 9.976 12.623 0.2765 0.0831 -0.2882 2937TIP3 H163434 8.607 9.916 12.629 0.3630 0.3359 2.0625 2937TIP3 H263435 8.456 9.922 12.635 0.1996 0.1436 -0.4898 2938TIP3 OH263436 2.602 10.718 11.341 -0.4705 0.5446 0.3426 2938TIP3 H163437 2.608 10.806 11.377 -2.2422 0.1520 1.7608 2938TIP3 H263438 2.514 10.714 11.303 0.6996 0.3833 -2.6747 2939TIP3 OH263439 8.484 2.504 7.588 -0.0122 -0.8628 0.1048 2939TIP3 H163440 8.513 2.413 7.595 0.6272 -0.6046 0.9403 2939TIP3 H263441 8.558 2.550 7.548 -0.5350 -0.7986 -0.8068 2940TIP3 OH263442 4.503 3.689 14.852 -0.3450 -0.2879 0.2739 2940TIP3 H163443 4.537 3.627 14.787 -1.4212 -0.9680 0.3335 2940TIP3 H263444 4.424 3.724 14.812 0.9414 2.1419 -0.3458 2941TIP3 OH263445 6.051 5.832 10.932 -0.1348 -0.4213 0.3793 2941TIP3 H163446 5.989 5.817 10.860 -1.1193 -0.1781 1.1683 2941TIP3 H263447 6.010 5.899 10.986 0.6766 -0.4820 1.0840 2942TIP3 OH263448 7.560 1.194 8.519 -0.4119 -0.2185 0.0034 2942TIP3 H163449 7.513 1.116 8.550 -1.6798 0.4210 -0.2244 2942TIP3 H263450 7.495 1.264 8.524 0.0777 0.4107 -1.7385 2943TIP3 OH263451 4.617 3.098 14.971 -0.8818 0.2445 -0.4661 2943TIP3 H163452 4.571 3.017 14.950 -1.4923 0.9791 -2.1854 2943TIP3 H263453 4.703 3.089 14.928 -0.6616 0.2036 -0.0200 2944TIP3 OH263454 8.336 5.084 8.031 0.0902 -0.6907 0.0063 2944TIP3 H163455 8.309 5.071 7.940 1.4073 0.8372 -0.6575 2944TIP3 H263456 8.413 5.027 8.041 1.1257 0.5786 -0.4772 2945TIP3 OH263457 6.954 8.063 14.153 0.4129 -0.2910 0.4216 2945TIP3 H163458 6.962 8.113 14.072 -0.0876 -0.4033 0.3061 2945TIP3 H263459 6.985 7.975 14.130 3.0632 0.3849 1.0662 2946TIP3 OH263460 3.988 5.732 11.544 -0.4719 0.3057 0.7812 2946TIP3 H163461 3.951 5.816 11.515 -0.6791 0.1058 0.4454 2946TIP3 H263462 4.027 5.750 11.629 -3.0666 0.1078 2.1134 2947TIP3 OH263463 7.733 7.631 9.321 -0.2091 0.0632 0.2951 2947TIP3 H163464 7.813 7.652 9.274 -0.1655 0.6734 0.6328 2947TIP3 H263465 7.665 7.681 9.277 -0.2045 0.4712 0.7406 2948TIP3 OH263466 10.352 9.128 13.770 -0.0039 0.5937 0.0319 2948TIP3 H163467 10.382 9.155 13.857 0.4834 -0.0953 0.0847 2948TIP3 H263468 10.257 9.115 13.780 0.2729 -1.0363 0.8965 2949TIP3 OH263469 1.135 0.729 14.073 0.6688 0.0280 -0.0769 2949TIP3 H163470 1.218 0.702 14.113 0.6285 -1.1919 -0.7489 2949TIP3 H263471 1.087 0.646 14.061 -0.4110 0.6549 -0.2203 2950TIP3 OH263472 9.676 11.001 8.346 -0.1644 -0.1277 -0.1841 2950TIP3 H163473 9.684 11.016 8.441 -1.8615 -0.9713 0.1347 2950TIP3 H263474 9.582 10.993 8.332 -0.0125 1.0218 -2.1411 2951TIP3 OH263475 1.199 5.589 12.101 0.1238 0.4958 -0.1712 2951TIP3 H163476 1.154 5.546 12.029 1.3351 1.0915 -1.3410 2951TIP3 H263477 1.272 5.531 12.122 0.2529 0.7167 0.0023 2952TIP3 OH263478 7.299 1.488 7.836 0.1214 0.3018 -0.2854 2952TIP3 H163479 7.314 1.565 7.782 -0.7750 1.4713 1.0465 2952TIP3 H263480 7.229 1.440 7.792 1.7023 -0.6259 -1.9359 2953TIP3 OH263481 3.592 9.538 13.556 -0.4662 0.4327 0.1089 2953TIP3 H163482 3.683 9.524 13.582 -0.4834 0.8881 0.4214 2953TIP3 H263483 3.595 9.542 13.460 0.0196 1.5863 0.1560 2954TIP3 OH263484 9.367 4.748 13.511 -0.4737 -0.0086 -0.3722 2954TIP3 H163485 9.327 4.730 13.426 0.7342 1.0121 -1.2061 2954TIP3 H263486 9.460 4.727 13.498 -0.5506 -1.5492 1.2598 2955TIP3 OH263487 0.520 5.834 12.125 -0.0720 0.3976 -0.0297 2955TIP3 H163488 0.514 5.752 12.173 -0.9714 0.2606 -0.3640 2955TIP3 H263489 0.610 5.837 12.093 1.2188 1.4240 3.2568 2956TIP3 OH263490 2.750 3.178 12.744 -0.3856 -0.0434 0.1636 2956TIP3 H163491 2.685 3.199 12.677 0.1340 -0.0027 -0.3403 2956TIP3 H263492 2.824 3.142 12.694 0.2591 0.5891 0.6515 2957TIP3 OH263493 10.614 2.756 7.928 0.4449 -0.0037 0.4252 2957TIP3 H163494 10.604 2.849 7.950 2.1109 0.2027 0.4716 2957TIP3 H263495 10.564 2.710 7.995 -2.9726 0.8753 -1.3069 2958TIP3 OH263496 11.374 8.189 8.506 -0.5480 0.3606 0.0175 2958TIP3 H163497 11.438 8.125 8.539 -0.8309 -0.3519 -0.7830 2958TIP3 H263498 11.295 8.171 8.557 -1.8534 -2.5733 -2.6978 2959TIP3 OH263499 6.200 5.339 7.833 0.1737 -0.2490 -0.2895 2959TIP3 H163500 6.294 5.321 7.828 0.3096 0.4689 -0.4190 2959TIP3 H263501 6.168 5.280 7.901 0.9301 0.3417 0.5992 2960TIP3 OH263502 8.876 2.361 8.197 -1.3338 -0.3204 0.0990 2960TIP3 H163503 8.884 2.269 8.172 1.7245 -0.2207 0.3896 2960TIP3 H263504 8.872 2.361 8.292 0.7050 -0.1529 0.2381 2961TIP3 OH263505 0.888 3.158 10.029 -0.0540 -0.1223 -0.1673 2961TIP3 H163506 0.868 3.121 10.114 0.2668 0.4671 0.1715 2961TIP3 H263507 0.978 3.132 10.012 -0.4505 -1.1457 -0.8233 2962TIP3 OH263508 8.823 5.552 10.798 -0.4148 -0.0562 0.2555 2962TIP3 H163509 8.839 5.466 10.759 -0.2229 -0.5568 1.3887 2962TIP3 H263510 8.904 5.574 10.842 -0.9534 0.0127 1.2397 2963TIP3 OH263511 5.892 0.806 12.008 -0.0256 -0.5523 -0.2179 2963TIP3 H163512 5.924 0.796 11.918 0.1158 -0.4652 -0.1782 2963TIP3 H263513 5.879 0.901 12.018 -1.6909 -0.7101 -0.7012 2964TIP3 OH263514 9.892 6.561 8.972 -0.2486 0.0216 0.3222 2964TIP3 H163515 9.945 6.639 8.958 0.2591 -0.4247 -0.3398 2964TIP3 H263516 9.838 6.581 9.048 1.8891 -0.0009 1.9559 2965TIP3 OH263517 3.589 5.460 10.385 0.3715 0.5907 0.0714 2965TIP3 H163518 3.540 5.454 10.303 -1.6250 0.9319 1.1746 2965TIP3 H263519 3.666 5.405 10.371 -0.7426 -0.6667 -1.4570 2966TIP3 OH263520 2.978 5.034 9.020 0.2773 0.1120 0.0367 2966TIP3 H163521 2.911 5.058 8.956 0.4492 0.5716 0.0228 2966TIP3 H263522 2.940 5.058 9.105 0.9991 1.8312 -0.0674 2967TIP3 OH263523 4.637 6.249 8.544 0.5049 -0.1426 -0.4637 2967TIP3 H163524 4.629 6.189 8.619 0.6771 -1.1003 -1.1837 2967TIP3 H263525 4.645 6.336 8.583 -1.9761 -0.3002 0.5676 2968TIP3 OH263526 3.795 1.506 8.567 0.0074 -0.2549 -0.2839 2968TIP3 H163527 3.713 1.458 8.565 -1.9003 2.5997 2.1160 2968TIP3 H263528 3.799 1.549 8.481 -1.7783 0.6628 0.0488 2969TIP3 OH263529 0.727 2.544 7.246 0.3864 0.3733 0.5119 2969TIP3 H163530 0.777 2.622 7.270 0.1644 0.1623 1.7267 2969TIP3 H263531 0.710 2.554 7.152 3.3315 0.0922 -0.1492 2970TIP3 OH263532 1.077 5.782 8.258 0.7276 -0.5301 0.0030 2970TIP3 H163533 1.023 5.829 8.194 1.5088 0.3878 -0.0111 2970TIP3 H263534 1.014 5.731 8.309 -0.0160 -0.4646 -0.8128 2971TIP3 OH263535 0.594 6.732 11.991 -0.4545 -0.8950 -0.0406 2971TIP3 H163536 0.570 6.642 12.010 1.0469 -1.3044 0.0518 2971TIP3 H263537 0.580 6.742 11.897 1.0950 -1.8276 -0.4122 2972TIP3 OH263538 0.019 7.035 11.708 0.3958 -0.1496 0.2903 2972TIP3 H163539 0.026 7.057 11.801 -2.0978 -0.3827 0.6220 2972TIP3 H263540 0.076 6.959 11.697 -0.4224 -1.0750 2.0325 2973TIP3 OH263541 6.085 1.512 8.513 0.0518 0.5556 -0.5585 2973TIP3 H163542 6.154 1.524 8.578 -0.2165 -0.9937 0.0667 2973TIP3 H263543 6.005 1.539 8.557 0.0834 1.0954 -0.8282 2974TIP3 OH263544 7.303 10.834 10.218 0.5613 -0.7363 0.3292 2974TIP3 H163545 7.326 10.756 10.269 -0.1476 -0.5542 0.9275 2974TIP3 H263546 7.209 10.827 10.204 0.8215 -1.0877 -1.4705 2975TIP3 OH263547 9.371 2.793 8.034 -0.3200 0.4125 -0.7870 2975TIP3 H163548 9.411 2.749 7.960 1.0757 1.0150 -0.4317 2975TIP3 H263549 9.432 2.778 8.107 -2.0568 -0.8759 0.4828 2976TIP3 OH263550 2.501 1.675 13.989 -0.2790 0.4622 -0.5492 2976TIP3 H163551 2.503 1.768 13.968 -1.3826 0.3546 -1.2451 2976TIP3 H263552 2.552 1.634 13.919 -0.0555 0.5084 -0.4157 2977TIP3 OH263553 6.808 4.161 12.604 -0.0960 0.1890 -0.9405 2977TIP3 H163554 6.837 4.072 12.625 -0.2120 0.2857 -0.3554 2977TIP3 H263555 6.714 4.160 12.622 -0.0231 0.5469 -0.5111 2978TIP3 OH263556 11.047 7.646 14.612 -0.9690 0.3531 0.0860 2978TIP3 H163557 11.103 7.649 14.690 -1.1109 -0.9744 0.2779 2978TIP3 H263558 11.099 7.687 14.544 0.7268 -1.6959 0.0216 2979TIP3 OH263559 10.453 0.775 10.438 -0.3810 0.0708 -0.0637 2979TIP3 H163560 10.460 0.868 10.416 0.7283 -0.0617 -0.2977 2979TIP3 H263561 10.543 0.743 10.440 -0.7120 -0.8715 0.6145 2980TIP3 OH263562 0.258 6.537 7.409 -0.2296 -0.2511 -0.6764 2980TIP3 H163563 0.174 6.531 7.363 -0.6176 -0.7806 0.0695 2980TIP3 H263564 0.317 6.480 7.361 -0.7543 -1.1619 -0.2698 2981TIP3 OH263565 2.312 8.551 12.285 0.0214 -0.2682 0.5503 2981TIP3 H163566 2.304 8.559 12.189 1.8111 -0.5195 0.3507 2981TIP3 H263567 2.320 8.641 12.316 0.4600 -0.2365 0.3516 2982TIP3 OH263568 2.219 5.414 13.512 -0.5220 0.0606 0.3301 2982TIP3 H163569 2.192 5.343 13.571 1.8976 -0.8821 0.4410 2982TIP3 H263570 2.215 5.375 13.425 0.0241 0.0235 0.3151 2983TIP3 OH263571 11.185 1.180 11.189 -0.0705 -0.2136 -0.1652 2983TIP3 H163572 11.111 1.133 11.152 0.8547 -0.0807 -2.2821 2983TIP3 H263573 11.225 1.118 11.250 -0.2378 -1.3307 -1.1608 2984TIP3 OH263574 3.344 4.621 10.386 -0.2060 0.4719 -0.6447 2984TIP3 H163575 3.421 4.564 10.385 -0.5467 0.0032 -1.5739 2984TIP3 H263576 3.341 4.658 10.297 -0.3604 1.4420 -0.2430 2985TIP3 OH263577 11.045 4.436 9.554 -0.1963 0.1158 -0.1221 2985TIP3 H163578 11.008 4.511 9.600 2.1413 1.2717 0.0657 2985TIP3 H263579 11.126 4.470 9.516 -0.2674 -1.7260 -2.1048 2986TIP3 OH263580 9.150 2.780 9.639 -0.4951 0.3315 0.4287 2986TIP3 H163581 9.235 2.742 9.661 0.2069 1.4865 -0.1941 2986TIP3 H263582 9.088 2.735 9.696 0.9411 1.7536 3.3205 2987TIP3 OH263583 10.817 8.366 11.276 -0.0137 -0.0397 -0.1018 2987TIP3 H163584 10.827 8.359 11.181 1.5872 -0.4519 0.0707 2987TIP3 H263585 10.880 8.303 11.311 -0.1970 0.4976 1.2440 2988TIP3 OH263586 7.811 7.739 10.113 0.3922 -0.3231 -0.1870 2988TIP3 H163587 7.735 7.686 10.090 -0.2783 1.0503 -1.2692 2988TIP3 H263588 7.830 7.715 10.203 -0.7565 -1.3515 -0.1869 2989TIP3 OH263589 2.866 7.828 8.709 0.3659 -0.0603 -0.4507 2989TIP3 H163590 2.928 7.899 8.688 2.1988 -1.2876 0.5065 2989TIP3 H263591 2.883 7.761 8.642 -0.0220 -0.3733 -0.2370 2990TIP3 OH263592 10.532 2.435 9.129 -0.5465 1.0980 0.0829 2990TIP3 H163593 10.595 2.381 9.081 0.3155 1.8399 0.3373 2990TIP3 H263594 10.448 2.416 9.089 -0.3710 -0.8244 0.4950 2991TIP3 OH263595 6.813 2.037 12.409 -0.0980 0.5412 -0.0013 2991TIP3 H163596 6.803 2.084 12.326 1.9450 1.2327 0.0965 2991TIP3 H263597 6.763 1.956 12.396 0.8873 0.2063 -2.2642 2992TIP3 OH263598 10.039 4.218 12.208 -0.0599 0.2598 -0.0240 2992TIP3 H163599 9.973 4.285 12.226 0.8504 0.9257 0.9471 2992TIP3 H263600 10.118 4.250 12.251 0.8291 -0.6695 -0.9005 2993TIP3 OH263601 8.954 9.855 9.567 0.2387 -0.1608 0.0949 2993TIP3 H163602 8.978 9.946 9.551 -1.7453 0.5604 0.9224 2993TIP3 H263603 8.954 9.815 9.480 -0.3135 1.0208 -0.4704 2994TIP3 OH263604 8.642 9.421 8.335 0.1021 0.2626 0.0741 2994TIP3 H163605 8.596 9.431 8.252 -1.6981 0.1449 1.0158 2994TIP3 H263606 8.719 9.368 8.313 -0.0658 0.6507 -1.5929 2995TIP3 OH263607 7.089 6.508 8.343 0.0351 0.0061 0.1947 2995TIP3 H163608 7.156 6.518 8.276 -0.2275 -1.9552 -0.4135 2995TIP3 H263609 7.008 6.537 8.301 0.0358 -0.2769 -0.0007 2996TIP3 OH263610 0.233 11.011 8.278 0.5966 -0.4263 0.2969 2996TIP3 H163611 0.215 10.959 8.356 -2.5208 1.4729 1.0140 2996TIP3 H263612 0.167 10.983 8.214 -0.7407 1.9668 0.4798 2997TIP3 OH263613 2.797 0.428 9.126 -0.1865 -0.3132 0.0731 2997TIP3 H163614 2.757 0.447 9.041 -1.4031 0.0755 0.7113 2997TIP3 H263615 2.853 0.351 9.110 -1.5517 -1.1628 -0.7652 2998TIP3 OH263616 7.522 0.138 7.629 0.4132 -0.2207 0.0034 2998TIP3 H163617 7.600 0.146 7.684 0.7441 -0.1331 -0.4706 2998TIP3 H263618 7.555 0.098 7.548 0.2862 1.4201 -0.8871 2999TIP3 OH263619 9.769 3.690 11.636 -0.3216 -0.9736 -0.4924 2999TIP3 H163620 9.813 3.629 11.695 -1.4502 -2.1316 -0.8038 2999TIP3 H263621 9.800 3.666 11.549 0.7704 0.2529 -0.4869 3000TIP3 OH263622 7.402 5.112 15.487 -0.2007 -0.1443 0.0743 3000TIP3 H163623 7.362 5.027 15.507 -1.2020 0.2399 -0.2428 3000TIP3 H263624 7.374 5.169 15.559 1.2702 -0.2996 0.8166 3001TIP3 OH263625 4.369 10.531 9.620 0.3784 -0.0108 -0.0908 3001TIP3 H163626 4.293 10.511 9.564 0.6396 -1.2399 -0.0365 3001TIP3 H263627 4.437 10.558 9.558 0.1390 0.3386 -0.2065 3002TIP3 OH263628 6.073 5.697 14.679 -0.0404 -0.1580 0.0017 3002TIP3 H163629 5.997 5.742 14.642 1.5982 2.2500 -0.7085 3002TIP3 H263630 6.095 5.629 14.615 -1.0379 -0.2781 -0.2163 3003TIP3 OH263631 2.536 4.008 10.833 -0.6509 0.2750 -0.3504 3003TIP3 H163632 2.546 4.075 10.901 -1.0517 -0.1955 0.1775 3003TIP3 H263633 2.442 3.991 10.830 -0.5926 0.0020 -0.7512 3004TIP3 OH263634 11.384 4.370 9.553 0.0192 0.1404 0.1027 3004TIP3 H163635 11.463 4.414 9.587 -0.5194 1.7133 -0.6008 3004TIP3 H263636 11.353 4.427 9.483 -0.1565 -1.9209 -1.5673 3005TIP3 OH263637 2.692 10.731 8.672 0.3842 -0.0157 -0.2722 3005TIP3 H163638 2.754 10.728 8.745 0.2203 -1.1021 -0.1661 3005TIP3 H263639 2.734 10.682 8.602 -0.9448 -2.0772 0.2927 3006TIP3 OH263640 3.125 0.976 10.149 0.4532 -0.5412 0.6786 3006TIP3 H163641 3.062 0.991 10.078 -0.5811 0.4919 1.7669 3006TIP3 H263642 3.211 0.983 10.106 -0.1433 0.0201 -0.4898 3007TIP3 OH263643 9.368 0.310 12.226 -0.5810 -0.8028 0.1178 3007TIP3 H163644 9.458 0.308 12.257 -0.4638 -2.6526 -0.1847 3007TIP3 H263645 9.333 0.224 12.251 -2.1256 -0.2903 -0.1651 3008TIP3 OH263646 10.559 3.692 7.206 -0.1979 0.0515 0.1582 3008TIP3 H163647 10.489 3.635 7.172 -1.1464 1.0083 0.4347 3008TIP3 H263648 10.512 3.769 7.240 1.0231 0.8126 0.1639 3009TIP3 OH263649 5.006 8.109 14.107 0.3901 -0.0123 -0.4919 3009TIP3 H163650 5.008 8.014 14.096 0.3869 0.2431 -3.1587 3009TIP3 H263651 5.094 8.138 14.084 -0.2493 0.8169 -2.0050 3010TIP3 OH263652 9.361 0.414 11.977 -0.6656 -0.3728 -0.2887 3010TIP3 H163653 9.276 0.393 11.940 -1.1538 0.1764 0.4937 3010TIP3 H263654 9.355 0.388 12.069 0.1484 -0.6926 -0.3123 3011TIP3 OH263655 7.024 4.881 8.449 -0.5609 -0.1309 0.6331 3011TIP3 H163656 7.029 4.839 8.534 0.1162 -1.4617 -0.0374 3011TIP3 H263657 7.057 4.816 8.387 1.3827 1.6275 -0.3539 3012TIP3 OH263658 9.204 11.527 8.349 0.3257 -0.2337 0.4039 3012TIP3 H163659 9.147 11.450 8.339 1.9776 -1.6589 1.3627 3012TIP3 H263660 9.148 11.593 8.389 -0.7696 -1.4636 0.9747 3013TIP3 OH263661 7.459 2.276 9.628 -0.2447 -0.0363 0.0663 3013TIP3 H163662 7.458 2.185 9.658 -2.4701 0.4513 1.7617 3013TIP3 H263663 7.502 2.324 9.699 -1.2372 0.5173 0.3068 3014TIP3 OH263664 10.547 2.808 12.380 -0.2195 -0.7485 0.1751 3014TIP3 H163665 10.610 2.761 12.325 1.6868 2.1437 -0.3057 3014TIP3 H263666 10.495 2.859 12.318 -1.4089 -1.1748 0.7815 3015TIP3 OH263667 0.914 6.817 13.224 0.3086 0.3444 -0.4584 3015TIP3 H163668 0.857 6.759 13.274 1.0483 0.0045 0.0199 3015TIP3 H263669 1.003 6.793 13.252 0.6661 1.1595 -0.8489 3016TIP3 OH263670 10.910 4.401 13.488 -0.5862 -0.5569 0.2810 3016TIP3 H163671 10.944 4.418 13.400 0.2770 0.9865 0.8751 3016TIP3 H263672 10.815 4.402 13.477 -0.4902 -0.9456 -0.7201 3017TIP3 OH263673 11.535 2.445 11.381 0.3953 0.3057 0.1428 3017TIP3 H163674 11.505 2.464 11.292 -3.6854 -1.5777 0.8598 3017TIP3 H263675 11.525 2.527 11.428 1.0184 0.9173 -0.7730 3018TIP3 OH263676 3.994 9.664 12.102 0.2563 -0.0108 -0.1767 3018TIP3 H163677 4.016 9.627 12.188 0.1378 2.0573 0.8085 3018TIP3 H263678 3.977 9.588 12.047 3.1597 -1.5112 0.8230 3019TIP3 OH263679 4.680 2.713 9.123 -0.0516 -0.1346 -0.5254 3019TIP3 H163680 4.773 2.734 9.112 0.2197 -0.3172 1.1134 3019TIP3 H263681 4.656 2.759 9.203 -0.7850 -1.9079 0.3069 3020TIP3 OH263682 1.449 3.076 14.511 -0.0350 0.3485 0.8119 3020TIP3 H163683 1.429 2.993 14.555 -0.2245 -0.4859 -0.7912 3020TIP3 H263684 1.536 3.100 14.542 0.8087 -1.4189 -0.0952 3021TIP3 OH263685 10.284 4.976 9.649 0.8620 0.1364 -0.0960 3021TIP3 H163686 10.326 4.905 9.600 -0.4492 -0.5663 -0.2291 3021TIP3 H263687 10.271 4.939 9.737 -1.5058 -0.5292 -0.6455 3022TIP3 OH263688 3.706 8.133 13.042 -0.1542 0.1960 -0.3996 3022TIP3 H163689 3.623 8.085 13.035 0.1154 -0.1890 -1.1008 3022TIP3 H263690 3.680 8.225 13.046 -0.6201 0.0787 -0.6440 3023TIP3 OH263691 6.944 0.093 8.574 -0.5387 -0.0343 -0.3165 3023TIP3 H163692 6.890 0.031 8.623 1.2050 -0.7468 0.8044 3023TIP3 H263693 6.980 0.041 8.501 1.1775 -0.4948 0.8056 3024TIP3 OH263694 7.492 10.899 7.496 0.2063 -0.3120 -0.0685 3024TIP3 H163695 7.502 10.825 7.436 -0.6054 -0.1606 -0.4175 3024TIP3 H263696 7.401 10.928 7.482 0.5490 0.8268 -0.0445 3025TIP3 OH263697 10.347 5.585 8.742 -0.5273 -0.4093 -0.0014 3025TIP3 H163698 10.364 5.571 8.835 2.0235 1.8051 -0.0373 3025TIP3 H263699 10.357 5.679 8.730 -0.4836 -0.6937 -2.6043 3026TIP3 OH263700 10.647 9.142 11.233 0.0676 0.1718 -0.2380 3026TIP3 H163701 10.552 9.150 11.226 -0.1448 -0.5999 1.3258 3026TIP3 H263702 10.663 9.050 11.253 1.0522 0.5263 0.7228 3027TIP3 OH263703 0.922 2.112 8.712 -0.0111 -0.4248 0.2851 3027TIP3 H163704 0.890 2.125 8.622 0.7170 -1.0137 -0.0665 3027TIP3 H263705 0.878 2.181 8.763 1.9757 2.0304 -1.0942 3028TIP3 OH263706 0.438 7.624 7.368 0.7878 0.0493 0.1475 3028TIP3 H163707 0.379 7.585 7.303 0.0791 0.0504 0.7695 3028TIP3 H263708 0.384 7.631 7.447 1.5107 0.4357 0.6130 3029TIP3 OH263709 6.884 0.538 8.205 0.0006 0.5797 0.5754 3029TIP3 H163710 6.835 0.494 8.275 -0.1999 -1.1831 -0.5904 3029TIP3 H263711 6.906 0.623 8.241 -3.5305 1.3327 1.3499 3030TIP3 OH263712 3.480 6.604 12.330 0.5331 -0.2507 -0.3117 3030TIP3 H163713 3.402 6.652 12.358 0.5811 0.5854 -1.5058 3030TIP3 H263714 3.461 6.580 12.239 1.4882 -0.4112 -0.4722 3031TIP3 OH263715 3.970 5.059 9.891 0.0635 -0.6957 -0.0541 3031TIP3 H163716 4.061 5.036 9.874 0.2194 -2.2475 2.4568 3031TIP3 H263717 3.919 4.999 9.837 0.5041 -0.2184 -1.0189 3032TIP3 OH263718 9.952 0.766 8.022 -1.0447 0.3585 0.1825 3032TIP3 H163719 10.006 0.747 8.099 1.1552 2.3673 -0.7175 3032TIP3 H263720 9.886 0.828 8.053 0.1129 1.5164 0.4144 3033TIP3 OH263721 1.300 2.601 12.232 0.0306 -0.1961 0.1742 3033TIP3 H163722 1.364 2.530 12.217 -0.7300 -0.7342 -0.6135 3033TIP3 H263723 1.221 2.571 12.189 -0.9175 0.2588 1.5369 3034TIP3 OH263724 0.141 0.652 11.886 0.1145 0.3803 -0.2251 3034TIP3 H163725 0.066 0.624 11.938 1.3043 -0.5798 1.0534 3034TIP3 H263726 0.173 0.572 11.845 0.6832 0.7065 -0.4333 3035TIP3 OH263727 9.514 0.363 11.061 -0.2449 0.2190 -0.0693 3035TIP3 H163728 9.519 0.435 11.125 4.4340 -1.0033 1.3448 3035TIP3 H263729 9.551 0.400 10.981 -0.5586 0.1076 -0.2696 3036TIP3 OH263730 6.929 2.122 10.200 -0.4590 -0.1196 0.3669 3036TIP3 H163731 6.836 2.111 10.221 -1.0720 -0.1821 -2.1189 3036TIP3 H263732 6.971 2.139 10.285 -2.8643 0.8942 1.4401 3037TIP3 OH263733 8.439 0.792 11.547 -0.1531 0.3389 -1.0536 3037TIP3 H163734 8.430 0.720 11.485 0.0974 0.5791 -1.3711 3037TIP3 H263735 8.355 0.794 11.594 -0.0354 -0.3734 -0.8000 3038TIP3 OH263736 2.026 0.240 12.805 -0.2173 0.7561 -0.0328 3038TIP3 H163737 1.975 0.321 12.804 -0.9588 0.2965 -0.0876 3038TIP3 H263738 1.996 0.191 12.729 0.6099 0.6530 -0.3072 3039TIP3 OH263739 10.790 10.337 8.746 0.0834 0.0495 -0.2261 3039TIP3 H163740 10.831 10.282 8.813 0.4694 0.7980 0.1610 3039TIP3 H263741 10.796 10.426 8.780 2.1015 0.7363 -2.0722 3040TIP3 OH263742 5.391 2.835 9.885 -0.3750 0.6472 -0.1856 3040TIP3 H163743 5.370 2.745 9.859 -0.2531 0.4642 0.3295 3040TIP3 H263744 5.451 2.825 9.959 0.3556 1.1561 -0.6981 3041TIP3 OH263745 9.306 4.385 13.025 -0.2698 -0.2526 0.0275 3041TIP3 H163746 9.271 4.434 12.950 -0.0646 -2.1778 -1.4262 3041TIP3 H263747 9.251 4.307 13.030 -2.1055 1.0804 3.7574 3042TIP3 OH263748 1.910 8.827 9.696 -0.6537 0.0446 0.1649 3042TIP3 H163749 1.912 8.780 9.780 1.1412 -0.2384 -0.0025 3042TIP3 H263750 1.947 8.765 9.633 1.6548 1.5619 -0.0908 3043TIP3 OH263751 11.556 7.733 7.923 0.0818 0.1896 0.5883 3043TIP3 H163752 11.478 7.678 7.930 0.1492 -0.4446 -2.1501 3043TIP3 H263753 11.522 7.822 7.924 -0.6951 -0.0731 -0.3686 3044TIP3 OH263754 1.071 4.342 7.185 -0.2639 -0.3173 -0.1816 3044TIP3 H163755 1.119 4.348 7.102 0.1720 1.3735 0.1442 3044TIP3 H263756 1.131 4.379 7.250 -1.4178 0.4364 0.4900 3045TIP3 OH263757 7.788 8.660 13.995 -0.0649 0.2979 0.1642 3045TIP3 H163758 7.848 8.726 14.028 0.5365 0.2510 -0.8115 3045TIP3 H263759 7.829 8.576 14.018 -1.0291 0.2183 1.7759 3046TIP3 OH263760 7.463 0.004 11.499 0.0964 -0.4140 0.0667 3046TIP3 H163761 7.476 0.075 11.436 1.3255 -1.6267 -1.1116 3046TIP3 H263762 7.383 -0.040 11.470 -0.6781 0.4661 0.8112 3047TIP3 OH263763 2.725 8.801 8.486 0.0951 0.6720 -0.0260 3047TIP3 H163764 2.718 8.882 8.435 1.2359 0.5322 -0.4389 3047TIP3 H263765 2.809 8.809 8.532 -0.9494 0.8377 1.9655 3048TIP3 OH263766 10.872 11.191 11.600 0.0190 -0.7276 0.2560 3048TIP3 H163767 10.933 11.249 11.555 -1.2876 0.9395 0.5133 3048TIP3 H263768 10.817 11.155 11.531 0.0643 -0.7063 0.2098 3049TIP3 OH263769 4.379 2.904 9.928 -0.1387 -0.4195 -0.5057 3049TIP3 H163770 4.450 2.960 9.960 -0.6815 0.4752 -0.8115 3049TIP3 H263771 4.313 2.966 9.895 -0.7617 -1.2475 -0.8509 3050TIP3 OH263772 7.832 1.679 8.574 0.1866 -0.2085 0.4468 3050TIP3 H163773 7.805 1.662 8.484 0.9177 3.2019 -0.5791 3050TIP3 H263774 7.798 1.606 8.624 -3.1417 -0.6066 -2.0948 3051TIP3 OH263775 0.797 7.398 13.453 0.2074 0.4209 0.8253 3051TIP3 H163776 0.865 7.424 13.391 1.1394 -1.5759 0.9468 3051TIP3 H263777 0.728 7.463 13.440 0.9382 0.8622 -1.3259 3052TIP3 OH263778 11.071 4.311 7.935 0.2068 0.2655 0.0907 3052TIP3 H163779 11.075 4.378 8.003 0.8093 -0.5107 0.8302 3052TIP3 H263780 11.050 4.230 7.981 0.8854 -0.3204 -0.6000 3053TIP3 OH263781 11.315 3.768 8.179 0.1958 -0.2545 -0.5013 3053TIP3 H163782 11.270 3.714 8.244 -0.0201 -0.5207 -0.8714 3053TIP3 H263783 11.395 3.719 8.159 0.1832 -0.2506 -0.5614 3054TIP3 OH263784 10.687 3.922 8.536 0.0933 0.6991 0.1518 3054TIP3 H163785 10.640 3.860 8.592 2.3658 -1.1104 0.2096 3054TIP3 H263786 10.646 3.912 8.450 -0.2122 -0.1591 0.3876 3055TIP3 OH263787 10.292 10.002 11.721 0.5948 -0.0201 -0.3446 3055TIP3 H163788 10.293 10.077 11.660 0.7640 -0.8213 -1.3498 3055TIP3 H263789 10.292 10.042 11.808 0.3717 1.1569 -0.8658 3056TIP3 OH263790 8.519 2.511 10.312 -0.3377 -0.4875 -0.1925 3056TIP3 H163791 8.446 2.451 10.296 1.8962 -3.0249 -2.0041 3056TIP3 H263792 8.594 2.469 10.269 2.0150 2.4000 0.7129 3057TIP3 OH263793 2.940 0.223 9.031 0.2433 -0.2130 -0.0091 3057TIP3 H163794 2.968 0.143 9.076 0.3259 -1.3059 -1.8595 3057TIP3 H263795 2.917 0.193 8.943 -1.2751 1.5678 -0.2810 3058TIP3 OH263796 5.579 11.056 12.894 0.4615 0.0593 0.3342 3058TIP3 H163797 5.637 11.133 12.897 -0.0949 0.4699 0.6248 3058TIP3 H263798 5.581 11.029 12.802 1.5669 -0.2856 0.4406 3059TIP3 OH263799 10.236 9.296 9.995 0.5788 -0.0457 0.0266 3059TIP3 H163800 10.228 9.382 9.954 0.0043 -1.1751 -2.4230 3059TIP3 H263801 10.316 9.259 9.958 2.0578 0.1955 2.7361 3060TIP3 OH263802 9.314 10.418 7.798 0.1223 0.5160 -0.0627 3060TIP3 H163803 9.295 10.386 7.886 0.0209 -1.4289 -0.7425 3060TIP3 H263804 9.235 10.396 7.748 1.0969 -0.6182 -1.1649 3061TIP3 OH263805 10.920 0.636 10.104 -0.0102 0.6458 -0.3212 3061TIP3 H163806 10.938 0.703 10.039 1.6519 1.3667 0.7984 3061TIP3 H263807 10.877 0.566 10.055 0.2443 1.5845 -1.9713 3062TIP3 OH263808 6.475 8.346 8.207 0.3299 0.8743 0.8027 3062TIP3 H163809 6.472 8.432 8.166 -0.5011 0.9298 0.9629 3062TIP3 H263810 6.568 8.323 8.208 0.4764 1.3989 -0.0017 3063TIP3 OH263811 10.399 11.313 13.730 0.3930 0.5586 -0.4115 3063TIP3 H163812 10.478 11.333 13.779 -0.4909 2.6889 0.2477 3063TIP3 H263813 10.332 11.295 13.796 0.4893 -2.3396 -0.9579 3064TIP3 OH263814 0.765 4.399 9.829 -0.4510 0.0638 -0.2375 3064TIP3 H163815 0.756 4.310 9.794 0.3513 -0.7592 1.4772 3064TIP3 H263816 0.860 4.412 9.836 -0.5642 0.4084 0.9814 3065TIP3 OH263817 8.911 0.651 12.104 -0.0599 0.4120 -0.4534 3065TIP3 H163818 8.954 0.692 12.028 0.0222 -0.6890 -1.0198 3065TIP3 H263819 8.874 0.570 12.069 -1.3288 0.6275 0.3649 3066TIP3 OH263820 6.216 7.279 10.958 0.0819 -0.5203 0.1741 3066TIP3 H163821 6.203 7.371 10.935 1.5183 -0.4663 -0.5571 3066TIP3 H263822 6.260 7.242 10.881 -0.6917 -1.8847 0.3601 3067TIP3 OH263823 8.998 3.976 8.747 -0.4292 0.4057 -0.1841 3067TIP3 H163824 9.024 3.961 8.837 0.9617 -0.6131 -0.7149 3067TIP3 H263825 8.979 4.070 8.743 4.7727 1.7885 0.0330 3068TIP3 OH263826 9.172 1.036 12.396 0.3485 0.4479 0.5900 3068TIP3 H163827 9.144 1.126 12.414 2.6996 1.1078 1.2300 3068TIP3 H263828 9.140 0.985 12.471 0.9744 1.1945 1.3754 3069TIP3 OH263829 1.725 9.899 8.830 -0.2643 0.2466 -0.2180 3069TIP3 H163830 1.679 9.977 8.798 0.3225 0.9422 0.5822 3069TIP3 H263831 1.660 9.829 8.823 -1.3524 1.1329 0.5436 3070TIP3 OH263832 8.450 2.980 12.713 0.3878 -0.3298 0.3351 3070TIP3 H163833 8.534 2.938 12.730 -0.2059 -1.9336 -0.4866 3070TIP3 H263834 8.438 2.974 12.619 -1.1353 -1.2039 0.5345 3071TIP3 OH263835 5.910 0.432 8.278 -0.5091 0.0567 -0.4193 3071TIP3 H163836 5.968 0.357 8.263 0.6004 0.9906 -0.9446 3071TIP3 H263837 5.871 0.415 8.363 1.0611 -0.2895 0.2687 3072TIP3 OH263838 2.508 5.132 8.924 -0.4025 -0.2713 -0.0680 3072TIP3 H163839 2.470 5.087 8.849 -0.3206 1.0205 -0.9230 3072TIP3 H263840 2.505 5.225 8.900 1.9548 -0.0015 0.4444 3073TIP3 OH263841 8.987 6.180 9.911 -0.3698 0.7731 -0.1498 3073TIP3 H163842 8.959 6.089 9.900 1.5048 0.0218 0.7623 3073TIP3 H263843 9.063 6.188 9.853 -0.1744 1.5803 0.2076 3074TIP3 OH263844 8.978 3.489 9.828 -0.1143 0.0815 0.1035 3074TIP3 H163845 8.911 3.496 9.897 -2.6743 2.4035 -2.3342 3074TIP3 H263846 9.017 3.576 9.825 1.4251 -0.5998 -0.0582 3075TIP3 OH263847 11.281 8.260 15.320 0.1870 -0.5243 -0.4663 3075TIP3 H163848 11.346 8.208 15.368 -0.0188 0.4857 0.9742 3075TIP3 H263849 11.225 8.297 15.388 -1.2717 -0.5093 -1.6227 3076TIP3 OH263850 2.928 8.385 13.171 -0.2315 -0.0050 0.0658 3076TIP3 H163851 2.888 8.472 13.164 0.7110 0.4003 -0.5571 3076TIP3 H263852 3.019 8.399 13.144 0.2909 -0.9268 1.2490 3077TIP3 OH263853 8.870 3.429 9.569 -0.1963 0.6314 -0.6368 3077TIP3 H163854 8.922 3.411 9.648 -0.6429 -0.7087 -0.6188 3077TIP3 H263855 8.796 3.481 9.601 -1.6106 -1.7823 0.3176 3078TIP3 OH263856 9.979 9.308 8.270 -0.5580 -0.2893 -0.2136 3078TIP3 H163857 9.949 9.335 8.357 -0.6460 -0.0427 -0.3191 3078TIP3 H263858 9.977 9.212 8.272 -0.2704 -0.2905 0.1584 3079TIP3 OH263859 6.283 9.676 11.713 0.2237 0.2811 0.3380 3079TIP3 H163860 6.347 9.662 11.783 -1.6968 0.3168 2.1952 3079TIP3 H263861 6.226 9.599 11.718 -0.2208 0.5018 -0.9441 3080TIP3 OH263862 10.652 2.112 8.479 -0.0753 -0.0701 0.0560 3080TIP3 H163863 10.604 2.140 8.401 -1.2453 -0.7955 0.5018 3080TIP3 H263864 10.687 2.194 8.516 -2.4125 0.7216 0.6705 3081TIP3 OH263865 11.201 0.430 12.084 -0.0151 0.2773 0.3271 3081TIP3 H163866 11.159 0.503 12.039 1.3212 0.1066 -1.3116 3081TIP3 H263867 11.210 0.363 12.016 1.0613 -0.4389 1.1467 3082TIP3 OH263868 8.351 7.150 10.856 -0.3012 -0.1477 -0.3758 3082TIP3 H163869 8.403 7.074 10.879 -0.1583 -0.0056 -0.2204 3082TIP3 H263870 8.357 7.156 10.761 -0.3441 -0.3533 -0.3907 3083TIP3 OH263871 3.160 7.184 8.407 0.2154 0.2503 -0.3345 3083TIP3 H163872 3.203 7.099 8.404 -2.6083 -1.3508 0.4730 3083TIP3 H263873 3.129 7.193 8.497 -0.8608 1.3972 -0.7714 3084TIP3 OH263874 10.946 5.733 14.583 0.4859 0.0115 0.2036 3084TIP3 H163875 10.937 5.638 14.582 -0.7217 0.1123 -0.1137 3084TIP3 H263876 11.040 5.748 14.569 0.7019 -1.1231 0.3037 3085TIP3 OH263877 3.427 11.528 10.777 0.6037 -0.4283 -0.1112 3085TIP3 H163878 3.477 11.492 10.850 -0.9580 -0.2835 1.0918 3085TIP3 H263879 3.457 11.619 10.770 -0.0480 -0.0822 1.1720 3086TIP3 OH263880 11.295 2.985 7.680 0.1215 -0.4308 -0.6741 3086TIP3 H163881 11.308 3.054 7.614 2.9386 1.1315 1.2800 3086TIP3 H263882 11.246 3.028 7.750 1.9009 -0.3143 0.5646 3087TIP3 OH263883 3.358 6.262 12.388 -0.0990 0.1546 -0.2084 3087TIP3 H163884 3.345 6.181 12.437 0.2535 1.2834 1.8705 3087TIP3 H263885 3.329 6.331 12.448 -0.9574 1.5606 -2.1406 3088TIP3 OH263886 11.026 11.318 8.046 -0.4678 -0.1423 -0.4574 3088TIP3 H163887 11.024 11.365 7.963 -1.9149 0.6037 -0.0322 3088TIP3 H263888 10.952 11.257 8.042 0.5542 -1.4443 -0.4395 3089TIP3 OH263889 2.404 4.886 8.438 0.0944 -0.2575 -0.9219 3089TIP3 H163890 2.468 4.878 8.367 1.6111 -0.4810 0.4410 3089TIP3 H263891 2.370 4.976 8.429 1.0103 0.0628 -1.3203 3090TIP3 OH263892 2.512 8.150 9.943 0.4991 0.4717 -0.7429 3090TIP3 H163893 2.557 8.127 10.024 1.5887 -0.1401 -1.5080 3090TIP3 H263894 2.457 8.225 9.967 0.6960 0.2142 0.5891 3091TIP3 OH263895 10.078 10.765 13.490 -0.2053 0.6321 0.1908 3091TIP3 H163896 10.172 10.783 13.493 0.2056 -1.4279 1.3834 3091TIP3 H263897 10.049 10.775 13.581 -0.4236 -1.9590 0.4737 3092TIP3 OH263898 10.529 4.970 15.056 -0.0275 0.4345 0.5459 3092TIP3 H163899 10.444 5.013 15.041 -1.2600 -1.7150 1.0437 3092TIP3 H263900 10.521 4.885 15.013 1.8777 0.1544 0.6670 3093TIP3 OH263901 4.886 0.158 8.681 -0.0562 0.1098 0.2573 3093TIP3 H163902 4.861 0.066 8.671 -0.1622 0.1256 0.3734 3093TIP3 H263903 4.871 0.177 8.773 -0.1782 0.2854 0.2019 3094TIP3 OH263904 2.365 8.866 8.402 0.0232 -0.1079 0.3472 3094TIP3 H163905 2.333 8.775 8.398 -0.5367 0.1049 -0.1533 3094TIP3 H263906 2.405 8.881 8.317 -1.3754 0.6393 -0.2120 3095TIP3 OH263907 2.992 10.635 8.181 0.0557 -0.4183 0.3338 3095TIP3 H163908 2.897 10.647 8.187 0.1887 0.3702 1.2274 3095TIP3 H263909 3.004 10.559 8.125 -1.1457 -1.2749 1.1992 3096TIP3 OH263910 3.572 7.453 13.713 -0.3635 0.5556 0.0600 3096TIP3 H163911 3.481 7.428 13.729 0.2038 -0.4861 1.9154 3096TIP3 H263912 3.566 7.527 13.652 -2.4114 0.2652 -0.1625 3097TIP3 OH263913 7.913 5.603 9.563 0.7487 -0.0809 -0.1087 3097TIP3 H163914 7.820 5.603 9.585 0.9594 0.3899 0.8226 3097TIP3 H263915 7.947 5.523 9.603 0.7837 -0.1726 -0.3178 3098TIP3 OH263916 11.334 5.986 9.536 0.2485 0.3352 0.0055 3098TIP3 H163917 11.309 5.943 9.618 1.4510 0.1304 0.2714 3098TIP3 H263918 11.254 6.031 9.508 -0.5361 -0.6213 0.6332 3099TIP3 OH263919 3.483 8.076 12.501 -0.3407 -0.1907 -0.4697 3099TIP3 H163920 3.426 7.999 12.493 -0.7683 0.1735 -0.9952 3099TIP3 H263921 3.425 8.150 12.483 0.0092 0.2755 0.3050 3100TIP3 OH263922 7.975 4.814 8.705 -0.0163 0.4030 0.1879 3100TIP3 H163923 7.953 4.739 8.649 0.2608 0.3443 0.1602 3100TIP3 H263924 7.899 4.823 8.763 -0.5269 0.7707 -0.5245 3101TIP3 OH263925 4.428 9.819 9.989 -0.0563 -0.1318 -0.0454 3101TIP3 H163926 4.333 9.817 9.975 -0.1839 1.3823 0.3527 3101TIP3 H263927 4.444 9.750 10.054 -0.5892 -1.6523 -1.4549 3102TIP3 OH263928 3.014 9.441 12.443 -0.1744 0.0741 -0.0935 3102TIP3 H163929 2.951 9.512 12.430 -0.9943 -0.4541 0.8349 3102TIP3 H263930 2.993 9.378 12.374 1.2713 1.1790 -1.6123 3103TIP3 OH263931 0.457 11.244 9.112 0.4512 -0.0737 0.4222 3103TIP3 H163932 0.395 11.205 9.050 0.7321 1.3671 -0.8104 3103TIP3 H263933 0.471 11.333 9.080 0.3368 0.8723 2.7538 3104TIP3 OH263934 6.874 3.571 11.518 0.5590 -0.3000 0.4474 3104TIP3 H163935 6.925 3.501 11.478 -0.5046 -1.0211 0.3109 3104TIP3 H263936 6.939 3.632 11.554 1.5021 -1.6122 1.0201 3105TIP3 OH263937 1.803 11.376 9.521 0.4276 0.1355 0.0907 3105TIP3 H163938 1.891 11.366 9.483 0.4346 1.3303 -0.2519 3105TIP3 H263939 1.786 11.292 9.563 1.6017 -0.2358 -0.1163 3106TIP3 OH263940 7.658 1.442 13.879 -1.0246 0.1502 0.1594 3106TIP3 H163941 7.591 1.473 13.818 0.4769 0.0920 -1.5740 3106TIP3 H263942 7.702 1.370 13.834 1.4513 1.3797 0.4334 3107TIP3 OH263943 3.480 0.891 13.371 -0.2639 -0.0146 -0.1568 3107TIP3 H163944 3.498 0.844 13.453 0.8793 -0.5455 -0.6886 3107TIP3 H263945 3.490 0.825 13.303 -1.5428 0.3477 -0.7206 3108TIP3 OH263946 4.657 5.672 12.092 0.1695 -0.0084 -0.2515 3108TIP3 H163947 4.732 5.675 12.151 0.8702 2.6705 -1.1188 3108TIP3 H263948 4.695 5.649 12.007 -0.1849 0.1937 -0.4677 3109TIP3 OH263949 10.055 0.347 10.068 0.2045 0.2317 0.5335 3109TIP3 H163950 10.021 0.414 10.008 -1.3291 1.2620 2.4297 3109TIP3 H263951 9.978 0.318 10.117 1.5073 0.1273 2.6407 3110TIP3 OH263952 4.814 7.300 10.672 0.3375 0.3281 -0.1422 3110TIP3 H163953 4.837 7.242 10.745 -2.3858 -0.7472 -0.0271 3110TIP3 H263954 4.850 7.385 10.697 -0.8327 0.1025 2.7088 3111TIP3 OH263955 5.922 0.208 7.979 -0.0166 -0.8872 0.1179 3111TIP3 H163956 5.854 0.151 7.943 0.8628 -0.4466 -2.3817 3111TIP3 H263957 5.989 0.147 8.012 0.0233 -1.3206 -0.7438 3112TIP3 OH263958 1.846 5.556 14.211 0.0145 -0.1534 -0.4410 3112TIP3 H163959 1.761 5.545 14.170 0.0790 1.3684 -1.0332 3112TIP3 H263960 1.859 5.650 14.216 1.0118 -0.3281 1.0180 3113TIP3 OH263961 8.953 5.120 8.118 0.1647 0.1316 0.2220 3113TIP3 H163962 9.031 5.067 8.103 -0.3311 -0.4749 -0.3058 3113TIP3 H263963 8.880 5.062 8.094 -0.3826 1.1567 -0.6718 3114TIP3 OH263964 5.128 7.653 9.912 0.1773 0.1047 -0.3589 3114TIP3 H163965 5.082 7.601 9.847 -1.1172 1.3878 -0.5089 3114TIP3 H263966 5.128 7.598 9.991 -2.1508 0.2732 -0.1801 3115TIP3 OH263967 8.119 3.013 8.879 0.6039 0.2765 -0.1311 3115TIP3 H163968 8.182 3.062 8.826 2.5034 -0.6972 1.0607 3115TIP3 H263969 8.150 3.026 8.969 0.7282 -2.3757 0.2897 3116TIP3 OH263970 10.068 0.863 14.036 0.3620 0.7286 -0.1333 3116TIP3 H163971 10.121 0.790 14.067 0.6541 0.1405 -1.9123 3116TIP3 H263972 10.126 0.913 13.979 -0.5961 0.8023 -1.0857 3117TIP3 OH263973 4.449 3.155 14.707 -0.6070 0.2347 -0.6689 3117TIP3 H163974 4.356 3.149 14.686 -0.6423 -0.1463 -0.4144 3117TIP3 H263975 4.456 3.236 14.759 -0.9403 -0.1762 0.0317 3118TIP3 OH263976 6.843 0.896 10.967 0.5004 -0.4408 0.0487 3118TIP3 H163977 6.872 0.841 11.040 -2.2797 -0.1086 1.5436 3118TIP3 H263978 6.913 0.960 10.956 2.5494 -2.5336 0.1124 3119TIP3 OH263979 0.554 0.057 8.057 -0.5034 -0.0503 -0.3719 3119TIP3 H163980 0.522 -0.030 8.080 -0.6220 -0.0909 -0.6851 3119TIP3 H263981 0.533 0.067 7.964 1.7454 -0.6760 -1.0164 3120TIP3 OH263982 9.956 3.034 11.850 0.6348 0.4495 -0.8514 3120TIP3 H163983 9.873 3.024 11.897 0.5377 0.8757 -0.9272 3120TIP3 H263984 9.937 3.099 11.782 1.5147 1.9729 0.3090 3121TIP3 OH263985 7.774 5.626 10.906 0.0410 0.3108 -0.0828 3121TIP3 H163986 7.843 5.681 10.869 0.0497 -0.0638 -0.6450 3121TIP3 H263987 7.772 5.648 10.999 1.6145 -0.4211 0.1503 3122TIP3 OH263988 6.422 5.943 9.611 -0.0411 -0.0831 0.0675 3122TIP3 H163989 6.368 5.867 9.632 0.9448 -1.1382 -1.0814 3122TIP3 H263990 6.387 5.976 9.529 0.1437 0.1272 0.0715 3123TIP3 OH263991 9.666 3.033 11.125 -0.4882 -0.5978 -0.2312 3123TIP3 H163992 9.704 2.959 11.078 1.8224 0.5873 -0.3237 3123TIP3 H263993 9.641 3.095 11.056 4.9866 2.1687 -0.2155 3124TIP3 OH263994 6.767 3.813 9.620 -0.1302 0.3387 0.0648 3124TIP3 H163995 6.753 3.905 9.645 0.5054 0.8259 -1.2887 3124TIP3 H263996 6.708 3.799 9.546 -0.6642 -0.5355 0.6422 3125TIP3 OH263997 9.781 10.160 8.842 0.0075 0.6385 -0.1845 3125TIP3 H163998 9.702 10.206 8.871 -0.1470 0.3719 -0.1795 3125TIP3 H263999 9.755 10.068 8.837 0.7127 0.3365 1.2240 3126TIP3 OH264000 5.893 0.970 9.208 -0.6801 0.3755 0.1465 3126TIP3 H164001 5.931 1.054 9.183 0.6650 -0.7482 -1.7521 3126TIP3 H264002 5.846 0.989 9.290 1.5835 2.4382 1.0789 3127TIP3 OH264003 8.437 6.522 12.224 0.0168 0.0371 0.0613 3127TIP3 H164004 8.358 6.559 12.263 0.3637 0.6836 0.1652 3127TIP3 H264005 8.415 6.430 12.207 0.0339 -0.4409 2.3240 3128TIP3 OH264006 8.793 4.646 11.259 0.3824 -0.5304 0.2078 3128TIP3 H164007 8.731 4.586 11.300 -1.7116 -0.0244 -1.9290 3128TIP3 H264008 8.789 4.725 11.312 -1.6707 -0.1476 -0.4172 3129TIP3 OH264009 7.979 5.644 15.110 -0.1272 -0.1955 0.3893 3129TIP3 H164010 8.013 5.717 15.162 -0.4217 1.4727 -1.6519 3129TIP3 H264011 7.886 5.663 15.098 -0.6047 -1.8040 1.1763 3130TIP3 OH264012 3.973 2.818 13.420 -0.4576 0.9896 0.3193 3130TIP3 H164013 3.975 2.723 13.427 -2.0376 0.9378 0.4532 3130TIP3 H264014 3.958 2.849 13.509 0.0873 1.3770 0.2824 3131TIP3 OH264015 10.349 10.808 12.449 0.2801 -0.0762 0.1000 3131TIP3 H164016 10.436 10.845 12.459 -0.0027 0.6342 -0.0016 3131TIP3 H264017 10.290 10.876 12.481 -0.2571 -0.4283 -0.1180 3132TIP3 OH264018 0.289 4.282 10.118 -0.1420 -0.0272 0.1886 3132TIP3 H164019 0.307 4.215 10.052 2.1319 0.1951 0.5019 3132TIP3 H264020 0.288 4.364 10.069 2.4288 0.2365 0.4673 3133TIP3 OH264021 8.691 9.716 6.958 -0.5254 -0.0512 -0.3096 3133TIP3 H164022 8.615 9.746 7.008 0.0520 1.7649 -0.4287 3133TIP3 H264023 8.694 9.622 6.973 -1.1097 0.2378 2.0553 3134TIP3 OH264024 10.041 0.897 9.444 -0.4211 0.0602 -0.5807 3134TIP3 H164025 10.076 0.986 9.446 1.7444 -0.7488 -0.2376 3134TIP3 H264026 10.087 0.850 9.513 -1.7305 -1.2821 -0.5510 3135TIP3 OH264027 9.420 11.157 12.722 0.3436 -0.2940 -0.5808 3135TIP3 H164028 9.515 11.173 12.724 0.4009 -0.4024 2.3618 3135TIP3 H264029 9.381 11.244 12.737 0.2168 -0.7432 2.3452 3136TIP3 OH264030 6.350 10.704 8.355 0.4129 0.1660 0.8043 3136TIP3 H164031 6.307 10.746 8.430 -0.2996 -0.9775 1.0621 3136TIP3 H264032 6.444 10.714 8.373 0.2566 0.7664 1.3482 3137TIP3 OH264033 11.327 2.967 10.154 0.1351 -0.1814 -0.7242 3137TIP3 H164034 11.317 2.873 10.166 0.9223 -0.0936 0.9215 3137TIP3 H264035 11.325 2.980 10.059 -0.6389 -1.7615 -0.9485 3138TIP3 OH264036 0.620 4.425 9.538 -0.7411 -0.6305 -0.3141 3138TIP3 H164037 0.682 4.395 9.471 -0.5683 -1.3555 0.1653 3138TIP3 H264038 0.666 4.497 9.581 -1.6109 1.1918 -2.2274 3139TIP3 OH264039 10.904 5.039 8.740 -0.6882 0.0068 -0.6022 3139TIP3 H164040 10.944 4.953 8.756 2.9997 0.9749 -3.1495 3139TIP3 H264041 10.827 5.020 8.687 1.0527 -1.7982 -2.7079 3140TIP3 OH264042 7.442 1.728 8.835 0.2059 0.5815 -0.6496 3140TIP3 H164043 7.410 1.739 8.924 -1.3747 0.3341 -1.1644 3140TIP3 H264044 7.458 1.634 8.826 1.4215 0.7352 -0.3070 3141TIP3 OH264045 10.022 8.167 10.752 0.3222 -0.4658 -0.2117 3141TIP3 H164046 10.074 8.203 10.680 0.7310 -1.6687 -0.5451 3141TIP3 H264047 9.951 8.119 10.708 0.6897 -1.3802 0.1561 3142TIP3 OH264048 7.283 0.273 9.764 0.0829 -0.6358 -0.5705 3142TIP3 H164049 7.213 0.333 9.739 0.8178 -0.1612 -1.5567 3142TIP3 H264050 7.309 0.232 9.681 0.8843 -0.8928 -0.1978 3143TIP3 OH264051 0.247 2.591 7.542 -0.7061 0.2785 0.0190 3143TIP3 H164052 0.179 2.540 7.498 1.1974 -1.2152 -1.3186 3143TIP3 H264053 0.327 2.573 7.493 0.7831 1.6063 1.8113 3144TIP3 OH264054 4.805 0.238 12.787 0.0520 0.3606 0.1022 3144TIP3 H164055 4.779 0.273 12.701 -0.7730 1.2995 0.7171 3144TIP3 H264056 4.860 0.163 12.766 0.3891 0.9511 -1.2660 3145TIP3 OH264057 3.966 6.834 14.386 0.1637 0.2116 -0.5282 3145TIP3 H164058 3.974 6.757 14.330 1.0095 -1.3422 1.5867 3145TIP3 H264059 4.034 6.894 14.354 -1.2020 0.6126 -2.8799 3146TIP3 OH264060 6.923 4.505 10.781 0.1276 -0.2453 -0.0679 3146TIP3 H164061 7.001 4.519 10.728 0.0450 -1.7909 -0.6648 3146TIP3 H264062 6.860 4.569 10.748 1.2127 1.2464 0.6530 3147TIP3 OH264063 8.280 0.197 11.642 -0.1526 -0.3289 0.1429 3147TIP3 H164064 8.329 0.151 11.710 2.4214 -1.5656 -2.3807 3147TIP3 H264065 8.207 0.139 11.621 0.2180 -0.8858 0.3932 3148TIP3 OH264066 10.184 7.185 10.070 -0.2769 0.0211 -0.7321 3148TIP3 H164067 10.220 7.222 9.989 1.3473 -1.0628 -0.5257 3148TIP3 H264068 10.202 7.092 10.064 0.0136 -0.0489 0.9752 3149TIP3 OH264069 0.677 4.084 13.078 -0.4385 0.7596 0.0114 3149TIP3 H164070 0.716 4.045 13.000 -1.2041 2.1697 -1.1426 3149TIP3 H264071 0.712 4.173 13.080 -0.2947 0.6998 1.3989 3150TIP3 OH264072 4.171 2.983 12.322 0.1817 0.9573 -0.2584 3150TIP3 H164073 4.221 3.050 12.275 0.7997 0.8976 0.2977 3150TIP3 H264074 4.171 3.013 12.413 3.0571 -1.2258 0.6191 3151TIP3 OH264075 9.309 6.562 13.164 0.0839 0.2104 0.4320 3151TIP3 H164076 9.287 6.637 13.219 0.4057 0.8008 -0.2274 3151TIP3 H264077 9.235 6.555 13.103 0.4665 0.5526 -0.0797 3152TIP3 OH264078 8.041 7.483 8.796 0.6223 0.1152 -0.0657 3152TIP3 H164079 7.995 7.499 8.713 0.7778 0.7676 -0.0284 3152TIP3 H264080 8.021 7.392 8.817 0.4181 0.0023 -0.7224 3153TIP3 OH264081 7.042 0.522 12.959 0.5852 -0.2542 -0.0223 3153TIP3 H164082 6.953 0.497 12.985 0.4556 0.9811 0.8021 3153TIP3 H264083 7.044 0.507 12.865 -1.4962 2.4711 -0.6178 3154TIP3 OH264084 3.337 8.617 14.935 -0.2917 0.2469 -0.3610 3154TIP3 H164085 3.256 8.636 14.981 -1.1324 -1.1757 -1.1899 3154TIP3 H264086 3.400 8.679 14.971 -1.1614 -0.1061 1.9430 3155TIP3 OH264087 2.111 9.047 9.754 0.5418 0.2054 -0.2242 3155TIP3 H164088 2.128 9.113 9.687 3.7128 0.3074 0.4900 3155TIP3 H264089 2.133 8.964 9.711 -1.0372 -0.1522 -0.3793 3156TIP3 OH264090 11.301 1.152 9.063 0.1386 0.0490 0.2875 3156TIP3 H164091 11.327 1.081 9.005 -1.4317 0.1738 -0.6347 3156TIP3 H264092 11.374 1.163 9.123 0.3154 -2.5061 0.6118 3157TIP3 OH264093 3.539 0.179 9.655 0.1514 -0.1501 -0.0758 3157TIP3 H164094 3.584 0.174 9.739 0.7203 -0.8595 -0.4093 3157TIP3 H264095 3.610 0.183 9.590 -0.2471 -1.4288 -0.6187 3158TIP3 OH264096 2.869 1.999 7.563 -0.0805 -0.1722 0.6891 3158TIP3 H164097 2.824 1.925 7.523 -2.5529 1.5878 -0.0833 3158TIP3 H264098 2.946 2.012 7.508 1.2299 -2.9601 1.6988 3159TIP3 OH264099 2.272 3.256 10.097 0.1469 0.4263 -0.1105 3159TIP3 H164100 2.232 3.330 10.050 -0.2879 0.0582 -0.3301 3159TIP3 H264101 2.259 3.277 10.190 -1.0754 0.0519 -0.1748 3160TIP3 OH264102 9.653 2.849 7.929 0.4844 0.1693 -0.1821 3160TIP3 H164103 9.595 2.882 7.860 -0.6157 1.2925 1.2217 3160TIP3 H264104 9.674 2.759 7.902 0.2516 0.6357 -2.0552 3161TIP3 OH264105 2.137 10.233 8.150 -0.2509 0.2985 -0.4939 3161TIP3 H164106 2.158 10.267 8.062 -0.7357 2.4022 0.1407 3161TIP3 H264107 2.065 10.288 8.180 0.0952 -0.1941 1.3580 3162TIP3 OH264108 6.873 8.668 8.653 0.1888 1.0047 0.3338 3162TIP3 H164109 6.858 8.761 8.635 -1.0680 0.3080 -2.7923 3162TIP3 H264110 6.927 8.638 8.580 -0.7935 -1.0479 0.3965 3163TIP3 OH264111 8.785 2.809 14.576 0.4229 0.0983 0.0278 3163TIP3 H164112 8.794 2.794 14.670 -0.0860 -0.1442 0.0427 3163TIP3 H264113 8.781 2.722 14.538 2.0448 0.1747 -0.3847 3164TIP3 OH264114 3.056 0.750 13.850 -0.1219 0.0489 0.1444 3164TIP3 H164115 3.128 0.802 13.816 0.0266 1.1895 2.0537 3164TIP3 H264116 2.978 0.787 13.809 0.0599 1.3435 0.8925 3165TIP3 OH264117 7.877 10.974 8.268 0.4729 -0.1391 -0.1082 3165TIP3 H164118 7.870 11.033 8.192 -0.5435 -1.7806 -1.3643 3165TIP3 H264119 7.971 10.968 8.285 0.7988 -0.3029 -1.7643 3166TIP3 OH264120 8.375 1.069 8.903 0.1873 -0.5447 0.4646 3166TIP3 H164121 8.281 1.061 8.893 0.4394 -2.9400 -0.8317 3166TIP3 H264122 8.394 1.160 8.884 -1.6745 -0.4630 -1.2920 3167TIP3 OH264123 8.248 2.043 9.039 0.2073 -0.0260 0.5093 3167TIP3 H164124 8.219 2.091 9.117 0.2988 -0.2443 0.6779 3167TIP3 H264125 8.338 2.017 9.060 1.0563 1.8127 -0.5229 3168TIP3 OH264126 3.886 5.841 9.260 -0.9169 0.0270 -0.0337 3168TIP3 H164127 3.828 5.808 9.328 -0.4822 0.6228 0.6413 3168TIP3 H264128 3.958 5.883 9.307 -0.5169 0.3034 -0.8557 3169TIP3 OH264129 2.957 3.265 11.833 -0.1482 -0.3550 0.5114 3169TIP3 H164130 3.028 3.211 11.868 0.0166 -1.0169 -0.7884 3169TIP3 H264131 2.879 3.209 11.838 0.0978 -0.8911 -1.1949 3170TIP3 OH264132 2.140 8.362 9.929 0.2444 0.1377 -0.0887 3170TIP3 H164133 2.157 8.304 9.854 -0.1545 -0.6407 0.3991 3170TIP3 H264134 2.189 8.323 10.001 0.9608 1.1160 -0.0296 3171TIP3 OH264135 5.348 2.143 10.316 0.1790 0.1895 -0.2956 3171TIP3 H164136 5.322 2.097 10.236 0.8805 -0.0973 -0.3604 3171TIP3 H264137 5.308 2.230 10.308 0.5520 0.2858 -1.1203 3172TIP3 OH264138 3.944 8.703 7.923 0.1399 0.3266 -0.5840 3172TIP3 H164139 3.921 8.773 7.985 -2.2735 -0.4197 -0.5141 3172TIP3 H264140 3.911 8.734 7.839 -1.0096 -0.6843 -0.5413 3173TIP3 OH264141 3.510 3.495 10.615 -0.8914 -0.1529 -0.2104 3173TIP3 H164142 3.493 3.582 10.580 1.4382 0.5465 0.1948 3173TIP3 H264143 3.424 3.455 10.625 -2.0455 2.2127 -0.1124 3174TIP3 OH264144 10.237 10.127 14.329 0.4329 0.2511 -0.3555 3174TIP3 H164145 10.244 10.034 14.306 0.7869 0.5016 -1.3161 3174TIP3 H264146 10.259 10.131 14.422 1.3266 -0.5181 -0.5212 3175TIP3 OH264147 2.808 5.327 9.585 0.3511 0.4225 0.6495 3175TIP3 H164148 2.749 5.277 9.641 -2.2355 -0.5692 -2.5813 3175TIP3 H264149 2.887 5.274 9.578 -0.9298 -1.5136 0.1522 3176TIP3 OH264150 7.673 6.430 12.349 -0.3819 -0.1370 -0.0465 3176TIP3 H164151 7.730 6.422 12.426 0.7061 0.8227 -0.7171 3176TIP3 H264152 7.597 6.478 12.381 0.5216 1.1723 0.2294 3177TIP3 OH264153 2.493 11.401 8.778 -0.3737 -0.2511 0.0666 3177TIP3 H164154 2.527 11.410 8.867 -1.3832 3.8150 0.2506 3177TIP3 H264155 2.411 11.353 8.788 -0.1101 -0.4853 1.2204 3178TIP3 OH264156 2.731 2.818 8.034 -0.2916 0.7028 -0.5558 3178TIP3 H164157 2.738 2.729 8.069 -1.0288 0.1081 -1.8684 3178TIP3 H264158 2.819 2.855 8.047 0.0540 -0.2449 -0.0851 3179TIP3 OH264159 3.084 7.937 9.351 0.1051 0.2221 0.4377 3179TIP3 H164160 3.142 7.890 9.291 1.8192 0.8411 1.5113 3179TIP3 H264161 3.029 7.869 9.391 1.8802 -0.8052 1.2660 3180TIP3 OH264162 9.215 0.806 12.840 -0.1013 -0.1318 0.0033 3180TIP3 H164163 9.277 0.734 12.830 2.1553 1.5313 1.2139 3180TIP3 H264164 9.194 0.832 12.750 -0.6096 -1.9474 -0.4458 3181TIP3 OH264165 0.306 3.197 7.654 0.2572 -0.3375 0.2010 3181TIP3 H164166 0.319 3.104 7.634 1.6731 -0.4155 1.3355 3181TIP3 H264167 0.341 3.242 7.578 -2.8187 -0.6809 -1.5978 3182TIP3 OH264168 10.691 1.678 10.523 0.0641 0.1675 -0.1086 3182TIP3 H164169 10.667 1.758 10.477 1.9242 -0.2426 -1.9561 3182TIP3 H264170 10.757 1.705 10.586 1.1186 0.0390 -1.1345 3183TIP3 OH264171 10.719 0.698 10.486 0.1573 -0.7290 -0.0376 3183TIP3 H164172 10.712 0.661 10.574 0.1915 1.5111 0.9766 3183TIP3 H264173 10.805 0.739 10.485 -0.6517 1.0219 -0.3566 3184TIP3 OH264174 2.412 5.524 10.566 -0.1437 0.2389 -0.0829 3184TIP3 H164175 2.489 5.544 10.619 -0.3461 0.3975 0.1505 3184TIP3 H264176 2.373 5.610 10.547 0.2440 0.2364 -0.9630 3185TIP3 OH264177 10.255 3.738 10.175 -0.0831 0.1778 0.0040 3185TIP3 H164178 10.333 3.689 10.200 -0.4141 -0.2682 0.1822 3185TIP3 H264179 10.282 3.830 10.178 0.2936 0.0542 0.5502 3186TIP3 OH264180 7.574 2.817 11.643 0.0384 0.1086 0.9971 3186TIP3 H164181 7.632 2.851 11.711 0.7321 0.1654 0.3848 3186TIP3 H264182 7.486 2.836 11.675 0.3668 3.0596 0.4207 3187TIP3 OH264183 0.089 2.195 11.782 -0.0509 0.0051 0.7571 3187TIP3 H164184 0.005 2.184 11.827 -0.3043 -1.3294 0.0088 3187TIP3 H264185 0.073 2.263 11.717 -0.8961 -0.9648 -0.0996 3188TIP3 OH264186 9.401 8.637 11.184 0.3952 0.2342 0.2538 3188TIP3 H164187 9.404 8.692 11.263 0.2302 -1.0555 1.1917 3188TIP3 H264188 9.484 8.589 11.186 -0.4529 -1.2952 0.7926 3189TIP3 OH264189 0.516 2.876 12.401 -0.1588 -0.1842 0.2013 3189TIP3 H164190 0.477 2.963 12.389 -2.3505 -0.9090 1.4729 3189TIP3 H264191 0.496 2.830 12.319 0.9237 0.4294 -0.4365 3190TIP3 OH264192 0.790 11.295 14.971 -0.0165 0.1005 -0.4146 3190TIP3 H164193 0.744 11.337 15.044 2.0450 -0.1055 1.1167 3190TIP3 H264194 0.779 11.354 14.897 -0.0315 1.6406 0.7841 3191TIP3 OH264195 11.280 5.473 10.744 -0.2390 0.0421 -0.9933 3191TIP3 H164196 11.216 5.474 10.672 -1.4701 -0.1434 0.0678 3191TIP3 H264197 11.242 5.414 10.809 1.0425 -0.0884 -0.3405 3192TIP3 OH264198 0.651 8.356 11.790 -0.1210 -0.2338 -0.6053 3192TIP3 H164199 0.619 8.444 11.811 1.1624 0.2822 -0.7322 3192TIP3 H264200 0.736 8.350 11.835 -0.0874 -1.3279 -0.7841 3193TIP3 OH264201 2.156 5.037 8.963 -0.0062 -0.0114 -0.0398 3193TIP3 H164202 2.162 5.101 9.035 -0.8386 -2.1445 2.0696 3193TIP3 H264203 2.246 5.016 8.942 0.3862 -1.6391 2.6947 3194TIP3 OH264204 2.254 11.169 14.073 -0.1851 0.0442 -0.0807 3194TIP3 H164205 2.268 11.079 14.045 0.1022 0.4231 -1.2217 3194TIP3 H264206 2.227 11.215 13.993 -0.7365 0.8830 0.5635 3195TIP3 OH264207 0.612 10.141 8.895 -0.1665 0.4286 -0.0050 3195TIP3 H164208 0.651 10.062 8.932 0.4715 0.5716 -0.3588 3195TIP3 H264209 0.678 10.175 8.835 -0.9633 0.4976 -0.8720 3196TIP3 OH264210 0.835 4.366 9.389 -0.2932 0.2662 -0.2016 3196TIP3 H164211 0.891 4.443 9.377 -0.1008 0.4182 1.4280 3196TIP3 H264212 0.877 4.297 9.337 0.3401 0.8700 -0.5067 3197TIP3 OH264213 0.233 7.844 11.501 0.2934 -0.0534 -0.5744 3197TIP3 H164214 0.304 7.799 11.547 1.0910 1.4779 -0.2515 3197TIP3 H264215 0.240 7.814 11.410 1.9933 0.7760 -0.7529 3198TIP3 OH264216 10.717 6.507 13.832 0.5709 0.2970 0.0726 3198TIP3 H164217 10.672 6.539 13.754 -6.3444 -0.0274 3.1963 3198TIP3 H264218 10.721 6.583 13.890 0.3728 -0.6246 1.3340 3199TIP3 OH264219 4.893 4.383 8.247 0.4509 -0.4048 0.4952 3199TIP3 H164220 4.849 4.362 8.329 1.1822 -1.0758 0.7298 3199TIP3 H264221 4.898 4.479 8.246 -1.5263 -0.2733 0.1624 3200TIP3 OH264222 7.998 1.971 12.710 -0.0703 -0.1557 -0.4150 3200TIP3 H164223 8.023 1.963 12.802 -1.3448 0.1087 -0.0183 3200TIP3 H264224 7.947 1.892 12.693 0.5372 -0.4190 -1.0324 3201TIP3 OH264225 5.881 5.000 11.430 0.0762 -0.1728 -0.9330 3201TIP3 H164226 5.968 5.023 11.462 0.7405 -1.9886 -1.3102 3201TIP3 H264227 5.884 5.021 11.336 -0.2264 0.6165 -0.7766 3202TIP3 OH264228 1.731 8.469 8.746 0.2999 -0.2140 -0.2588 3202TIP3 H164229 1.764 8.380 8.733 0.6338 0.0611 -1.4966 3202TIP3 H264230 1.637 8.463 8.728 0.3657 -0.2818 -0.5971 3203TIP3 OH264231 3.589 5.486 7.958 0.0429 0.2978 -0.2653 3203TIP3 H164232 3.516 5.446 7.911 -1.2171 2.3815 -0.1748 3203TIP3 H264233 3.623 5.552 7.898 -0.9832 2.3513 1.3063 3204TIP3 OH264234 2.475 7.348 8.326 0.1808 -0.6435 0.0668 3204TIP3 H164235 2.492 7.253 8.327 -0.3537 -0.7387 0.1324 3204TIP3 H264236 2.407 7.361 8.392 -0.3017 -0.3165 -0.4897 3205TIP3 OH264237 2.093 4.023 9.689 -0.2475 -0.3153 -0.3818 3205TIP3 H164238 2.107 3.967 9.613 0.1423 0.9263 -1.2464 3205TIP3 H264239 2.178 4.026 9.733 -0.5143 -1.1712 0.2356 3206TIP3 OH264240 8.021 3.313 12.178 0.0780 -0.0138 0.2184 3206TIP3 H164241 8.075 3.277 12.248 1.0555 0.9978 0.0039 3206TIP3 H264242 7.985 3.236 12.134 -0.4254 -0.6631 1.7060 3207TIP3 OH264243 6.764 2.232 10.831 -0.4773 0.4977 0.5806 3207TIP3 H164244 6.779 2.284 10.752 -0.8377 -0.6597 -0.2761 3207TIP3 H264245 6.778 2.293 10.903 -2.6142 2.2514 -0.3818 3208TIP3 OH264246 2.887 0.441 14.680 0.2119 -0.6574 -0.2912 3208TIP3 H164247 2.806 0.428 14.630 -0.5258 0.6628 0.5260 3208TIP3 H264248 2.872 0.395 14.763 -1.1645 2.4113 1.3130 3209TIP3 OH264249 4.840 3.874 13.335 -0.1502 -0.0892 -0.0360 3209TIP3 H164250 4.793 3.798 13.368 0.1801 -0.2306 0.1151 3209TIP3 H264251 4.794 3.899 13.255 -0.7255 0.0184 0.3197 3210TIP3 OH264252 8.626 5.980 8.525 -0.6262 -0.1609 -0.4648 3210TIP3 H164253 8.694 6.002 8.590 -0.1399 -1.2297 -0.5956 3210TIP3 H264254 8.669 5.918 8.466 -0.2695 2.5078 -3.2690 3211TIP3 OH264255 1.834 9.231 12.124 0.6135 0.0550 0.2094 3211TIP3 H164256 1.895 9.181 12.177 0.4714 -2.2582 -1.6386 3211TIP3 H264257 1.870 9.225 12.035 -0.6799 1.2922 -0.4350 3212TIP3 OH264258 11.127 2.356 10.710 0.2322 -0.0236 -0.9313 3212TIP3 H164259 11.091 2.288 10.654 0.9481 -0.3979 -0.9589 3212TIP3 H264260 11.072 2.432 10.695 -1.5018 -0.9872 0.1942 3213TIP3 OH264261 5.451 1.403 12.646 0.0305 0.2237 -0.2124 3213TIP3 H164262 5.411 1.332 12.696 -1.2621 0.5288 -0.7831 3213TIP3 H264263 5.460 1.475 12.708 0.2950 -0.0553 0.0770 3214TIP3 OH264264 2.787 6.298 8.083 -0.5086 0.7107 0.1113 3214TIP3 H164265 2.807 6.304 7.989 -0.8069 0.0706 0.0032 3214TIP3 H264266 2.751 6.211 8.094 2.4691 -0.4952 1.3617 3215TIP3 OH264267 11.096 5.436 8.589 0.3417 0.2077 0.2973 3215TIP3 H164268 11.015 5.385 8.576 1.2678 -1.2836 0.1659 3215TIP3 H264269 11.162 5.370 8.611 1.0003 1.6113 3.0193 3216TIP3 OH264270 8.028 3.896 8.579 -0.1061 0.2923 0.6309 3216TIP3 H164271 8.040 3.907 8.484 -0.8859 0.4614 0.5430 3216TIP3 H264272 8.058 3.979 8.616 0.0792 0.2756 0.5217 3217TIP3 OH264273 5.810 10.113 14.087 0.2101 0.1142 0.1691 3217TIP3 H164274 5.864 10.141 14.014 -0.9131 -3.4326 -2.2789 3217TIP3 H264275 5.726 10.157 14.074 -0.0153 -0.5802 -0.7719 3218TIP3 OH264276 0.965 5.880 7.176 -0.7978 -0.5530 -0.0889 3218TIP3 H164277 0.887 5.850 7.222 0.5308 -1.9615 1.3613 3218TIP3 H264278 0.956 5.976 7.175 -0.9584 -0.4223 3.1007 3219TIP3 OH264279 6.611 1.659 11.467 -0.6607 0.0492 0.7959 3219TIP3 H164280 6.676 1.635 11.401 -0.2545 -1.4078 1.6906 3219TIP3 H264281 6.660 1.708 11.533 -1.1388 1.8525 -0.1083 3220TIP3 OH264282 10.212 2.635 8.196 0.2426 -0.3938 0.5214 3220TIP3 H164283 10.142 2.642 8.131 0.2060 0.0555 0.6043 3220TIP3 H264284 10.228 2.725 8.223 -0.3006 -0.6529 1.7335 3221TIP3 OH264285 6.100 3.964 9.528 -0.0363 0.4281 0.0224 3221TIP3 H164286 6.190 3.932 9.518 -0.7023 -0.9803 -2.1423 3221TIP3 H264287 6.108 4.041 9.584 2.5218 0.3744 -0.1577 3222TIP3 OH264288 3.392 0.300 8.413 -0.1545 0.3772 0.5482 3222TIP3 H164289 3.483 0.304 8.383 0.1983 0.2151 1.5622 3222TIP3 H264290 3.363 0.212 8.387 -0.0233 0.4275 0.2240 3223TIP3 OH264291 10.176 5.587 11.183 0.2581 -0.0435 -0.2885 3223TIP3 H164292 10.091 5.620 11.209 -1.0025 -1.5757 -2.1510 3223TIP3 H264293 10.198 5.638 11.105 0.9626 0.1986 0.0602 3224TIP3 OH264294 6.959 6.978 12.321 -0.2430 0.4279 -0.1184 3224TIP3 H164295 6.987 7.065 12.352 0.2259 0.3135 -0.2152 3224TIP3 H264296 6.863 6.984 12.318 -0.1935 1.1277 -0.6547 3225TIP3 OH264297 9.600 9.000 11.332 -0.7074 -0.2758 0.2820 3225TIP3 H164298 9.645 8.985 11.249 -1.7379 -0.8921 -0.1854 3225TIP3 H264299 9.565 9.089 11.324 -0.9419 -0.3906 -0.0277 3226TIP3 OH264300 2.444 5.194 7.700 -0.0673 -0.5357 -0.1075 3226TIP3 H164301 2.380 5.124 7.713 -0.5604 0.1623 1.3393 3226TIP3 H264302 2.529 5.150 7.706 -0.3716 -1.2749 -0.9183 3227TIP3 OH264303 7.307 4.838 7.841 0.2489 -0.1710 -0.4889 3227TIP3 H164304 7.346 4.905 7.784 2.9662 -1.7226 -0.6176 3227TIP3 H264305 7.293 4.883 7.924 1.4854 0.7357 -0.7393 3228TIP3 OH264306 0.805 5.325 10.457 -0.1474 -0.6576 -0.7119 3228TIP3 H164307 0.764 5.289 10.535 1.8554 -1.0954 0.2026 3228TIP3 H264308 0.762 5.280 10.384 -4.2619 1.9420 -0.2116 3229TIP3 OH264309 3.699 0.714 8.374 -0.3546 -0.3093 0.0230 3229TIP3 H164310 3.735 0.745 8.291 1.0860 -0.8644 0.3988 3229TIP3 H264311 3.612 0.752 8.379 -1.0281 -1.3336 -2.3700 3230TIP3 OH264312 8.302 1.082 10.858 0.4939 1.1599 -0.3994 3230TIP3 H164313 8.373 1.019 10.849 -0.0267 0.3536 0.8199 3230TIP3 H264314 8.345 1.162 10.887 0.8205 0.2268 1.9944 3231TIP3 OH264315 7.349 3.032 8.599 -0.2389 0.0855 -0.0379 3231TIP3 H164316 7.329 2.940 8.580 1.3840 -0.3478 0.2015 3231TIP3 H264317 7.439 3.031 8.630 -0.3104 1.7310 0.3193 3232TIP3 OH264318 7.027 5.893 12.962 -0.2856 0.1167 0.2268 3232TIP3 H164319 6.971 5.819 12.981 1.6795 -1.5503 -0.0877 3232TIP3 H264320 7.050 5.883 12.869 -1.7479 2.4259 -0.4679 3233TIP3 OH264321 2.373 10.423 9.078 -0.2336 0.2857 0.0636 3233TIP3 H164322 2.396 10.353 9.139 -0.6695 0.3809 0.3413 3233TIP3 H264323 2.408 10.503 9.119 0.2198 0.2429 -0.2284 3234TIP3 OH264324 8.475 2.002 9.374 0.3788 0.3714 0.2422 3234TIP3 H164325 8.511 1.920 9.408 0.0152 0.5974 1.2146 3234TIP3 H264326 8.527 2.071 9.416 0.6722 0.6456 -0.5579 3235TIP3 OH264327 1.171 2.808 12.409 -0.0810 -0.3813 0.0320 3235TIP3 H164328 1.182 2.737 12.346 0.0943 0.2678 -0.6987 3235TIP3 H264329 1.081 2.798 12.442 -0.8004 0.2340 -1.6031 3236TIP3 OH264330 7.315 1.699 9.998 -0.5972 0.7300 -0.2221 3236TIP3 H164331 7.364 1.629 10.041 0.3004 1.4759 0.0209 3236TIP3 H264332 7.335 1.777 10.049 -0.5014 1.4123 -1.2557 3237TIP3 OH264333 10.599 8.793 10.489 -0.0381 0.3588 -0.1022 3237TIP3 H164334 10.523 8.850 10.490 -0.2606 0.0675 0.9817 3237TIP3 H264335 10.647 8.818 10.410 -1.2825 0.4899 -0.8402 3238TIP3 OH264336 9.339 8.565 12.500 0.2190 0.3894 -0.4702 3238TIP3 H164337 9.282 8.512 12.443 -1.0425 1.6098 -0.3988 3238TIP3 H264338 9.324 8.529 12.588 1.4144 -0.8466 -0.7389 3239TIP3 OH264339 4.130 7.571 8.589 0.2385 0.4462 0.0234 3239TIP3 H164340 4.223 7.565 8.566 0.0094 -0.1481 -0.7725 3239TIP3 H264341 4.116 7.664 8.608 0.3362 1.1270 -2.7919 3240TIP3 OH264342 6.540 3.791 10.426 -0.0220 -0.0839 -0.5520 3240TIP3 H164343 6.490 3.844 10.364 -1.2822 -0.6585 -0.0441 3240TIP3 H264344 6.603 3.852 10.465 0.0970 0.5047 -1.6392 3241TIP3 OH264345 1.122 3.058 13.749 -0.2952 0.2701 0.0024 3241TIP3 H164346 1.194 3.113 13.718 -0.7067 -0.0778 -1.7157 3241TIP3 H264347 1.165 2.992 13.804 0.6063 0.4927 -0.4020 3242TIP3 OH264348 2.187 2.778 13.961 0.3783 0.0336 0.3027 3242TIP3 H164349 2.185 2.861 14.009 0.2775 0.8768 -1.1229 3242TIP3 H264350 2.257 2.728 14.003 -0.5132 0.2128 2.1376 3243TIP3 OH264351 0.288 0.418 11.287 -0.3526 0.0580 0.6585 3243TIP3 H164352 0.199 0.394 11.260 0.2186 -1.1280 -0.2456 3243TIP3 H264353 0.324 0.464 11.211 1.0937 -2.8529 -0.5565 3244TIP3 OH264354 4.529 5.297 11.797 0.1503 0.1984 0.2099 3244TIP3 H164355 4.580 5.244 11.859 1.7987 0.9270 -0.4827 3244TIP3 H264356 4.473 5.233 11.752 -0.3987 -0.4681 1.7478 3245TIP3 OH264357 2.638 1.615 13.058 -0.1042 0.4202 0.1423 3245TIP3 H164358 2.656 1.559 13.133 0.2568 0.6609 0.2378 3245TIP3 H264359 2.555 1.583 13.023 0.2426 -0.3518 0.0286 3246TIP3 OH264360 8.520 6.527 10.191 0.2081 -0.3377 0.3260 3246TIP3 H164361 8.592 6.528 10.128 -2.7413 0.8346 -3.3948 3246TIP3 H264362 8.520 6.616 10.228 -1.4757 1.1026 -2.7028 3247TIP3 OH264363 2.464 7.654 11.812 0.5575 -0.0588 -0.1715 3247TIP3 H164364 2.494 7.607 11.734 1.2280 -0.2533 0.1973 3247TIP3 H264365 2.414 7.728 11.777 0.4016 -0.4426 -0.7737 3248TIP3 OH264366 11.504 2.065 7.519 -0.1043 -0.2868 0.0932 3248TIP3 H164367 11.493 2.151 7.478 -0.0015 -0.0104 0.6359 3248TIP3 H264368 11.464 2.075 7.606 -1.0186 -1.0927 -0.2163 3249TIP3 OH264369 0.416 2.563 14.294 0.1122 -0.1680 0.1595 3249TIP3 H164370 0.457 2.579 14.379 1.4295 1.4308 -0.7190 3249TIP3 H264371 0.481 2.593 14.230 -2.0933 1.7700 -1.3249 3250TIP3 OH264372 10.997 8.732 14.213 0.2030 -0.0681 -0.0757 3250TIP3 H164373 10.986 8.792 14.139 -0.4624 1.8728 1.4985 3250TIP3 H264374 10.942 8.657 14.190 -1.4674 1.2835 -0.7860 3251TIP3 OH264375 9.922 2.141 10.221 0.0833 0.1321 0.5685 3251TIP3 H164376 9.906 2.155 10.128 -0.1856 2.6387 0.9109 3251TIP3 H264377 10.017 2.149 10.230 0.1144 -0.1652 0.4987 3252TIP3 OH264378 1.621 5.877 9.916 -0.2945 -0.4571 0.7895 3252TIP3 H164379 1.645 5.962 9.954 -1.9160 -0.6960 2.5539 3252TIP3 H264380 1.589 5.898 9.828 0.6596 0.5534 0.6674 3253TIP3 OH264381 11.139 8.807 7.927 -0.9815 -0.0720 -0.6863 3253TIP3 H164382 11.061 8.752 7.936 -0.9216 -0.1652 -0.7361 3253TIP3 H264383 11.212 8.746 7.920 -0.7655 0.0179 0.5771 3254TIP3 OH264384 7.678 9.156 12.333 0.0019 0.5021 0.6527 3254TIP3 H164385 7.654 9.218 12.265 0.0498 -0.5721 -0.3724 3254TIP3 H264386 7.680 9.071 12.289 1.2656 -0.0566 1.7092 3255TIP3 OH264387 3.269 3.168 7.729 -0.4126 0.0545 -0.2760 3255TIP3 H164388 3.364 3.158 7.732 -0.5097 -1.6199 -1.1937 3255TIP3 H264389 3.242 3.112 7.656 -1.9173 2.2070 -1.4709 3256TIP3 OH264390 10.129 3.875 8.113 0.1542 0.2080 0.4092 3256TIP3 H164391 10.042 3.892 8.148 -0.9245 -2.0726 -0.8872 3256TIP3 H264392 10.125 3.909 8.023 0.4570 -0.1968 0.2397 3257TIP3 OH264393 8.804 4.300 9.953 0.0296 -0.6835 0.2692 3257TIP3 H164394 8.770 4.211 9.958 -0.9716 -0.2831 0.9853 3257TIP3 H264395 8.818 4.326 10.044 -2.4934 0.8798 0.3253 3258TIP3 OH264396 11.157 2.151 9.023 -0.5359 -0.1390 0.2730 3258TIP3 H164397 11.181 2.133 9.114 -0.7656 2.1000 0.8522 3258TIP3 H264398 11.234 2.126 8.972 0.9648 1.6804 1.4928 3259TIP3 OH264399 7.673 8.788 11.046 -0.4030 -0.1853 0.6234 3259TIP3 H164400 7.587 8.775 11.086 0.0394 -1.2597 1.2508 3259TIP3 H264401 7.653 8.812 10.955 -1.3828 1.0853 1.1486 3260TIP3 OH264402 1.531 3.403 9.794 0.1344 -0.1435 0.1655 3260TIP3 H164403 1.521 3.312 9.767 0.8404 -0.5956 1.3099 3260TIP3 H264404 1.478 3.453 9.733 -1.8991 -1.5122 0.7056 3261TIP3 OH264405 0.491 11.132 9.929 -0.2386 0.3010 0.4060 3261TIP3 H164406 0.505 11.200 9.863 -2.4795 1.6595 1.2265 3261TIP3 H264407 0.546 11.159 10.003 -0.2560 0.5972 0.3109 3262TIP3 OH264408 9.353 8.447 8.188 0.1910 0.3513 0.3599 3262TIP3 H164409 9.416 8.380 8.212 1.6820 1.4162 -0.3606 3262TIP3 H264410 9.363 8.515 8.255 -1.9890 -0.4694 1.6465 3263TIP3 OH264411 5.375 0.611 8.499 0.3952 -0.2952 0.0073 3263TIP3 H164412 5.439 0.636 8.432 -0.3285 1.1479 -0.2005 3263TIP3 H264413 5.423 0.554 8.558 1.2704 -0.9756 -1.3089 3264TIP3 OH264414 9.669 8.028 8.687 -0.6737 -0.3909 -0.2746 3264TIP3 H164415 9.644 8.070 8.769 1.4025 -2.3228 1.4863 3264TIP3 H264416 9.645 7.936 8.699 0.1419 -0.8088 -1.6161 3265TIP3 OH264417 2.256 3.081 9.430 -0.6558 0.1211 0.1545 3265TIP3 H164418 2.224 3.060 9.517 0.4792 0.3991 0.6574 3265TIP3 H264419 2.302 3.164 9.440 -1.2436 0.5925 -0.8935 3266TIP3 OH264420 5.967 10.589 9.064 -0.1279 0.0635 -1.1268 3266TIP3 H164421 6.006 10.640 9.134 -0.2938 0.6412 -1.4499 3266TIP3 H264422 6.018 10.611 8.986 1.1828 -1.8881 -0.8777 3267TIP3 OH264423 8.086 0.897 14.231 0.0136 0.0845 -0.3328 3267TIP3 H164424 8.150 0.926 14.295 -1.2739 -0.1047 1.0928 3267TIP3 H264425 8.116 0.811 14.203 -0.7611 -1.0394 2.0491 3268TIP3 OH264426 3.688 6.463 14.843 -0.7619 0.3326 -0.4694 3268TIP3 H164427 3.725 6.525 14.907 -0.3192 -1.8160 1.4853 3268TIP3 H264428 3.760 6.444 14.783 -0.2976 0.2361 0.1118 3269TIP3 OH264429 0.066 5.943 11.738 -0.4466 0.1174 -0.4174 3269TIP3 H164430 0.075 5.891 11.818 1.3738 1.8164 0.5635 3269TIP3 H264431 0.124 5.901 11.675 -0.3412 -0.0650 -0.1983 3270TIP3 OH264432 9.811 9.707 9.031 0.2674 -0.3467 -0.2000 3270TIP3 H164433 9.812 9.626 8.981 1.0235 0.9363 -2.4236 3270TIP3 H264434 9.892 9.752 9.006 -0.4328 1.3731 0.4259 3271TIP3 OH264435 5.497 3.775 11.125 0.2849 -0.2756 0.3026 3271TIP3 H164436 5.461 3.860 11.150 1.6652 0.3619 0.2557 3271TIP3 H264437 5.456 3.712 11.185 -2.0208 0.1428 -0.7478 3272TIP3 OH264438 8.245 6.861 11.072 -0.3370 0.2306 -0.2643 3272TIP3 H164439 8.298 6.891 10.998 0.4632 -0.5308 -0.0161 3272TIP3 H264440 8.166 6.824 11.031 -0.5018 1.0010 -0.6586 3273TIP3 OH264441 7.734 6.118 8.928 -0.0559 -0.4964 -0.1048 3273TIP3 H164442 7.758 6.026 8.941 0.5541 -0.3800 -0.3396 3273TIP3 H264443 7.804 6.152 8.872 -0.9899 -0.2292 -1.1437 3274TIP3 OH264444 5.702 11.459 14.468 0.2991 -0.2236 -0.0367 3274TIP3 H164445 5.679 11.457 14.561 -0.8247 -0.2699 -0.3064 3274TIP3 H264446 5.798 11.463 14.467 0.2676 1.3490 1.1252 3275TIP3 OH264447 4.086 0.228 10.468 0.0255 0.1228 -0.2966 3275TIP3 H164448 3.999 0.228 10.429 0.1998 -0.7353 -0.7036 3275TIP3 H264449 4.134 0.296 10.421 -0.1557 -0.0149 -0.6835 3276TIP3 OH264450 3.933 3.050 8.632 0.3398 0.6494 0.0428 3276TIP3 H164451 3.956 3.099 8.711 1.2909 -1.2730 1.0324 3276TIP3 H264452 4.010 2.996 8.615 -0.5815 -0.3376 -1.1129 3277TIP3 OH264453 1.210 3.656 8.079 -0.1170 1.2757 -0.2224 3277TIP3 H164454 1.166 3.571 8.074 2.1701 0.0729 -1.5570 3277TIP3 H264455 1.277 3.645 8.146 1.5556 1.3154 -1.8448 3278TIP3 OH264456 7.299 2.750 10.951 0.1006 0.1804 0.1602 3278TIP3 H164457 7.318 2.767 10.859 2.4114 -1.3495 0.2896 3278TIP3 H264458 7.366 2.799 10.998 -1.0152 0.8828 1.0638 3279TIP3 OH264459 11.296 7.737 10.002 -0.8657 0.5704 0.0501 3279TIP3 H164460 11.254 7.822 10.017 0.0940 1.6663 -2.9357 3279TIP3 H264461 11.309 7.732 9.908 1.2758 -1.8831 0.3568 3280TIP3 OH264462 5.962 3.804 10.063 -0.5238 -0.5734 -0.3061 3280TIP3 H164463 6.040 3.780 10.012 -0.0284 0.7389 -0.2162 3280TIP3 H264464 5.897 3.829 9.997 -1.0823 -2.1989 -0.4060 3281TIP3 OH264465 1.285 1.740 9.851 0.4599 -0.5112 0.2809 3281TIP3 H164466 1.219 1.742 9.781 -0.1442 1.7468 0.8329 3281TIP3 H264467 1.340 1.816 9.834 1.9666 -1.4275 0.7964 3282TIP3 OH264468 2.478 4.698 7.736 0.9493 -0.5125 -0.4026 3282TIP3 H164469 2.384 4.707 7.748 0.6693 -0.3591 -2.4410 3282TIP3 H264470 2.490 4.609 7.703 1.7420 -1.1712 1.5095 3283TIP3 OH264471 5.546 10.773 11.944 0.2851 0.7954 -0.7545 3283TIP3 H164472 5.537 10.683 11.975 -1.2810 1.4356 0.8831 3283TIP3 H264473 5.462 10.792 11.901 1.0221 1.1539 -2.1074 3284TIP3 OH264474 2.124 4.238 11.755 0.1519 -0.4535 0.1421 3284TIP3 H164475 2.150 4.329 11.770 -1.2498 -0.1586 0.8699 3284TIP3 H264476 2.052 4.244 11.692 0.7171 -1.1460 -0.5899 3285TIP3 OH264477 8.850 8.662 9.098 -0.1732 -0.3488 0.2905 3285TIP3 H164478 8.915 8.731 9.112 -1.3052 0.5200 1.5351 3285TIP3 H264479 8.875 8.593 9.160 0.0670 -0.4114 0.1279 3286TIP3 OH264480 3.122 1.530 9.732 -0.4055 0.0757 0.2379 3286TIP3 H164481 3.065 1.605 9.716 -0.3448 -0.0162 -0.4456 3286TIP3 H264482 3.188 1.535 9.663 -0.7514 -0.9442 -0.1840 3287TIP3 OH264483 4.217 6.967 8.588 0.6110 0.3566 -0.1250 3287TIP3 H164484 4.149 7.028 8.616 -1.0925 -1.6816 0.3893 3287TIP3 H264485 4.264 6.943 8.668 -1.2332 -1.8705 0.3942 3288TIP3 OH264486 9.788 10.706 9.066 -0.1411 0.1246 -0.0041 3288TIP3 H164487 9.726 10.775 9.044 -2.6009 -2.2349 -1.0505 3288TIP3 H264488 9.778 10.641 8.996 1.3106 -1.7317 1.4050 3289TIP3 OH264489 0.781 7.946 9.101 0.3901 0.3916 0.6113 3289TIP3 H164490 0.734 7.919 9.180 1.3970 -0.0779 1.0698 3289TIP3 H264491 0.856 7.995 9.134 1.2597 -0.4944 -0.0169 3290TIP3 OH264492 1.988 2.260 10.519 0.1666 -0.0662 0.3121 3290TIP3 H164493 2.073 2.276 10.560 -0.2975 0.8341 0.9453 3290TIP3 H264494 1.997 2.298 10.431 0.7280 -0.8612 0.0003 3291TIP3 OH264495 3.895 9.187 9.756 -0.5646 -0.1695 -0.0931 3291TIP3 H164496 3.957 9.130 9.801 -0.2199 -0.1254 -0.5057 3291TIP3 H264497 3.948 9.259 9.724 -0.8445 -0.0969 -0.3939 3292TIP3 OH264498 8.564 2.419 10.572 0.3868 0.7791 0.2634 3292TIP3 H164499 8.575 2.429 10.477 0.0070 1.4349 0.2842 3292TIP3 H264500 8.501 2.347 10.580 0.0507 1.0385 0.0004 3293TIP3 OH264501 9.547 9.394 12.409 0.0990 -0.0194 -0.2057 3293TIP3 H164502 9.610 9.341 12.459 1.0199 0.9830 -0.2569 3293TIP3 H264503 9.533 9.345 12.328 -1.1850 -1.5255 0.8739 3294TIP3 OH264504 3.049 3.107 9.557 0.1454 -0.3851 -0.2408 3294TIP3 H164505 2.966 3.104 9.510 -0.3736 -0.1042 0.6418 3294TIP3 H264506 3.099 3.033 9.521 -0.7955 -1.0707 -0.1889 3295TIP3 OH264507 0.934 4.303 14.929 0.0874 -0.6177 -0.5437 3295TIP3 H164508 0.890 4.246 14.866 0.5708 -0.4477 -1.0488 3295TIP3 H264509 1.022 4.267 14.937 -0.6652 -2.0974 1.9289 3296TIP3 OH264510 1.466 3.927 6.929 -0.5246 -0.3829 -0.0661 3296TIP3 H164511 1.437 3.836 6.938 -0.3079 -0.3922 0.6000 3296TIP3 H264512 1.386 3.979 6.939 -0.6132 -0.4934 -0.2046 3297TIP3 OH264513 11.020 3.830 8.631 -0.5169 -0.2932 -0.1881 3297TIP3 H164514 11.048 3.867 8.714 -0.3212 -0.7513 -0.0508 3297TIP3 H264515 10.946 3.773 8.653 -0.5254 -0.3429 -0.3377 3298TIP3 OH264516 4.458 1.529 11.344 0.1099 -0.1186 -0.2435 3298TIP3 H164517 4.508 1.518 11.424 1.7885 0.8043 -1.1193 3298TIP3 H264518 4.513 1.493 11.275 -1.3629 -1.0290 -0.9920 3299TIP3 OH264519 6.545 1.714 7.270 0.1194 0.0690 -0.0725 3299TIP3 H164520 6.631 1.704 7.230 0.1045 0.4236 -0.1992 3299TIP3 H264521 6.491 1.754 7.202 -0.5483 -1.4913 -0.4952 3300TIP3 OH264522 10.882 4.598 8.107 0.4374 0.1397 -0.1506 3300TIP3 H164523 10.901 4.607 8.014 0.5000 -0.1981 -0.1695 3300TIP3 H264524 10.955 4.547 8.142 0.7078 0.7521 0.1917 3301TIP3 OH264525 1.506 7.378 13.313 -0.0305 -0.2440 -0.6564 3301TIP3 H164526 1.427 7.411 13.355 -0.2994 -0.6597 -0.8216 3301TIP3 H264527 1.496 7.282 13.316 1.6149 -0.4388 1.5656 3302TIP3 OH264528 0.033 5.953 8.873 0.1078 -1.0628 -0.3346 3302TIP3 H164529 0.009 5.920 8.787 -1.6172 -1.3309 0.2094 3302TIP3 H264530 0.029 5.876 8.930 -0.5891 -0.5767 0.3013 3303TIP3 OH264531 8.177 5.798 10.265 -0.4453 -0.5876 -0.0771 3303TIP3 H164532 8.215 5.716 10.233 0.1901 0.4524 -2.1972 3303TIP3 H264533 8.239 5.866 10.235 -1.1212 0.7053 1.3222 3304TIP3 OH264534 1.982 8.141 13.033 0.2786 0.2160 -0.3227 3304TIP3 H164535 2.054 8.189 12.993 -0.3700 0.1958 -1.5442 3304TIP3 H264536 2.018 8.054 13.050 0.6607 0.3322 -0.5295 3305TIP3 OH264537 1.177 9.539 7.080 0.2740 0.5025 0.1230 3305TIP3 H164538 1.182 9.508 7.170 -0.0679 -0.5131 -0.1802 3305TIP3 H264539 1.106 9.603 7.080 1.0664 1.4081 0.7954 3306TIP3 OH264540 6.205 5.745 10.220 0.1734 0.9168 0.1203 3306TIP3 H164541 6.159 5.774 10.141 -0.7875 0.6682 0.5681 3306TIP3 H264542 6.142 5.688 10.264 0.5888 1.2714 1.2010 3307TIP3 OH264543 2.406 8.980 8.660 -0.4936 0.5853 -0.1805 3307TIP3 H164544 2.401 8.953 8.568 -0.0369 1.6748 -0.5448 3307TIP3 H264545 2.499 8.997 8.674 -0.2921 -1.2439 1.0047 3308TIP3 OH264546 8.311 8.545 8.669 -0.2375 -0.4488 -0.1847 3308TIP3 H164547 8.326 8.452 8.688 -0.9726 -0.5325 0.0289 3308TIP3 H264548 8.235 8.568 8.723 0.0454 0.3234 -0.1072 3309TIP3 OH264549 4.480 7.660 13.802 -0.0669 0.1852 -0.1070 3309TIP3 H164550 4.468 7.710 13.721 -0.8098 -0.0616 -0.1541 3309TIP3 H264551 4.533 7.584 13.775 -0.1355 0.2114 -0.3172 3310TIP3 OH264552 1.095 2.997 9.872 -0.8507 0.4232 0.1617 3310TIP3 H164553 1.045 2.915 9.873 0.6408 -0.5531 1.5756 3310TIP3 H264554 1.174 2.977 9.923 -0.1345 2.5757 0.0053 3311TIP3 OH264555 8.384 7.234 14.896 0.6548 0.0721 0.5659 3311TIP3 H164556 8.316 7.167 14.892 0.8042 -0.0361 -0.2315 3311TIP3 H264557 8.339 7.316 14.876 0.8918 -0.1064 -0.7995 3312TIP3 OH264558 7.732 4.270 12.985 -0.2512 -0.4153 0.2031 3312TIP3 H164559 7.725 4.210 12.910 -1.2291 0.6427 -0.5751 3312TIP3 H264560 7.824 4.297 12.985 -0.0626 -1.0301 -0.1212 3313TIP3 OH264561 9.478 1.383 10.757 0.1275 0.8503 -0.3190 3313TIP3 H164562 9.512 1.355 10.672 0.3761 -0.6907 0.2628 3313TIP3 H264563 9.384 1.367 10.752 0.3729 -1.1064 0.3252 3314TIP3 OH264564 0.478 5.522 12.722 -0.0613 -0.5477 0.2320 3314TIP3 H164565 0.489 5.429 12.701 0.7811 -0.0591 -1.7125 3314TIP3 H264566 0.508 5.568 12.644 -2.4197 1.3409 0.3075 3315TIP3 OH264567 10.965 10.300 9.798 -0.1484 -0.1041 -0.2010 3315TIP3 H164568 10.969 10.395 9.799 0.6236 -0.1201 1.6911 3315TIP3 H264569 10.888 10.280 9.745 -1.2998 1.6213 0.7334 3316TIP3 OH264570 5.774 8.233 13.035 -0.1442 0.1372 -0.4047 3316TIP3 H164571 5.718 8.277 13.098 -1.4018 0.9366 -2.0107 3316TIP3 H264572 5.719 8.220 12.958 0.9762 -1.9114 -0.9278 3317TIP3 OH264573 4.464 10.365 9.813 0.0671 0.2850 0.3872 3317TIP3 H164574 4.412 10.416 9.750 -0.2615 -0.0133 0.4154 3317TIP3 H264575 4.421 10.380 9.897 -1.1663 -1.4775 0.1431 3318TIP3 OH264576 9.359 4.040 12.209 0.1703 -0.0105 -0.3594 3318TIP3 H164577 9.265 4.052 12.196 0.3043 2.3081 0.3339 3318TIP3 H264578 9.366 3.986 12.288 -0.5662 -0.9324 -0.9127 3319TIP3 OH264579 1.212 6.970 12.172 0.2396 -0.2949 -0.1800 3319TIP3 H164580 1.202 7.040 12.237 -0.8042 -0.2247 -0.3977 3319TIP3 H264581 1.199 6.889 12.222 1.5138 -0.3706 0.0853 3320TIP3 OH264582 3.225 1.988 10.054 0.5508 0.3193 0.4791 3320TIP3 H164583 3.132 2.002 10.037 0.3754 -1.3226 -0.1769 3320TIP3 H264584 3.253 2.064 10.104 -0.9883 1.1608 0.1077 3321TIP3 OH264585 11.400 3.681 10.799 0.2806 -0.0105 -0.2852 3321TIP3 H164586 11.308 3.688 10.772 -0.0636 -0.3655 0.7424 3321TIP3 H264587 11.449 3.675 10.717 -0.7193 -1.1455 -0.8209 3322TIP3 OH264588 2.802 9.630 8.577 0.0316 -0.9715 0.1202 3322TIP3 H164589 2.712 9.615 8.603 0.1753 1.2097 2.1696 3322TIP3 H264590 2.848 9.650 8.659 1.8117 0.4620 -1.1460 3323TIP3 OH264591 11.262 2.315 7.724 -0.3425 0.4013 0.9157 3323TIP3 H164592 11.177 2.274 7.736 -0.7414 1.0902 0.5285 3323TIP3 H264593 11.325 2.254 7.763 -1.0355 0.0066 1.4198 3324TIP3 OH264594 3.432 1.554 11.119 -0.7594 0.4878 -0.5550 3324TIP3 H164595 3.485 1.477 11.141 -1.3532 0.2295 0.0183 3324TIP3 H264596 3.482 1.599 11.051 -0.7224 -0.7555 -1.3852 3325TIP3 OH264597 9.653 5.405 13.592 0.0384 0.0743 -0.3058 3325TIP3 H164598 9.699 5.438 13.669 0.3273 -0.9245 -0.0462 3325TIP3 H264599 9.599 5.333 13.624 0.4106 -0.5653 -1.0900 3326TIP3 OH264600 11.251 5.529 8.352 -0.0066 -0.0274 -0.1395 3326TIP3 H164601 11.266 5.491 8.438 -0.5018 -1.1056 -0.5119 3326TIP3 H264602 11.195 5.605 8.369 -0.2194 -0.3154 0.4702 3327TIP3 OH264603 6.271 4.481 11.706 0.2319 -0.3451 0.2540 3327TIP3 H164604 6.241 4.568 11.731 1.2105 0.2856 -0.6562 3327TIP3 H264605 6.221 4.460 11.628 -0.4736 -0.8935 0.8468 3328TIP3 OH264606 8.967 2.927 11.067 -0.3880 -0.6821 -0.6596 3328TIP3 H164607 8.900 2.979 11.022 -0.1480 -0.7947 -1.1607 3328TIP3 H264608 8.917 2.861 11.115 -0.8000 1.0003 1.3639 3329TIP3 OH264609 0.134 6.686 9.567 0.5054 -0.2211 0.1564 3329TIP3 H164610 0.120 6.776 9.539 0.3603 -0.5857 -1.0288 3329TIP3 H264611 0.065 6.670 9.632 0.0254 0.2771 -0.2167 3330TIP3 OH264612 8.090 2.207 12.651 0.0226 0.0301 0.8386 3330TIP3 H164613 8.053 2.123 12.679 -1.0973 0.2704 0.1367 3330TIP3 H264614 8.113 2.193 12.560 -0.2177 0.4993 0.7048 3331TIP3 OH264615 9.040 8.842 11.477 0.1404 0.2984 0.1202 3331TIP3 H164616 9.057 8.754 11.443 -0.0624 -0.2147 1.2994 3331TIP3 H264617 9.123 8.888 11.468 0.3775 -0.1562 -0.0762 3332TIP3 OH264618 8.920 3.579 13.081 -0.1310 0.3812 0.3928 3332TIP3 H164619 8.888 3.502 13.128 -1.1191 0.4173 -0.2139 3332TIP3 H264620 8.860 3.649 13.106 -0.1832 0.5849 -0.3006 3333TIP3 OH264621 1.193 11.085 11.341 0.0115 0.3175 -0.3313 3333TIP3 H164622 1.164 11.173 11.364 0.4348 0.4653 -0.3522 3333TIP3 H264623 1.276 11.098 11.294 0.3790 -0.1221 0.1783 3334TIP3 OH264624 0.876 7.421 12.713 0.0830 0.1628 -0.4031 3334TIP3 H164625 0.805 7.440 12.652 1.4071 0.0114 -2.0657 3334TIP3 H264626 0.951 7.469 12.678 0.8330 0.2995 1.2872 3335TIP3 OH264627 4.465 9.647 9.142 -0.3157 0.5826 0.2843 3335TIP3 H164628 4.558 9.670 9.144 -0.3780 1.2452 -1.8332 3335TIP3 H264629 4.420 9.730 9.157 -0.5974 0.1722 1.8486 3336TIP3 OH264630 5.242 5.614 8.362 0.4861 -0.1043 0.1336 3336TIP3 H164631 5.213 5.527 8.388 0.5688 -0.2149 -0.1406 3336TIP3 H264632 5.163 5.667 8.360 0.7143 0.4715 2.7253 3337TIP3 OH264633 5.007 4.864 7.350 0.2498 -0.1617 0.3445 3337TIP3 H164634 4.924 4.912 7.350 0.6424 0.6105 -1.5300 3337TIP3 H264635 4.996 4.798 7.282 1.2167 0.0720 -0.0526 3338TIP3 OH264636 6.919 9.062 11.706 -0.5518 0.1927 0.2844 3338TIP3 H164637 6.913 8.985 11.650 0.6065 0.4092 -0.1504 3338TIP3 H264638 6.838 9.111 11.688 0.5452 1.1822 -2.6026 3339TIP3 OH264639 2.502 7.102 10.317 0.2674 0.4406 -0.0208 3339TIP3 H164640 2.481 7.069 10.230 0.8805 0.0089 -0.0066 3339TIP3 H264641 2.457 7.042 10.377 -1.7953 1.8533 -0.0393 3340TIP3 OH264642 3.435 9.608 12.155 0.1090 -0.5366 0.1614 3340TIP3 H164643 3.414 9.604 12.061 1.0759 -2.3820 -0.0262 3340TIP3 H264644 3.426 9.700 12.178 -2.0076 -0.3092 -1.3017 3341TIP3 OH264645 7.778 9.109 11.022 0.0147 -0.0931 -0.3860 3341TIP3 H164646 7.858 9.075 11.061 0.0533 -0.6932 -0.9651 3341TIP3 H264647 7.783 9.083 10.930 -1.5538 -1.5015 -0.1324 3342TIP3 OH264648 5.021 2.008 11.464 -0.1986 0.3479 -0.4006 3342TIP3 H164649 4.951 1.954 11.502 -0.0283 1.0218 0.9541 3342TIP3 H264650 4.976 2.087 11.434 0.1030 1.4606 1.8523 3343TIP3 OH264651 9.579 10.121 10.090 0.1945 -0.2611 0.4675 3343TIP3 H164652 9.576 10.074 10.007 -1.1331 1.3420 -0.4492 3343TIP3 H264653 9.640 10.193 10.075 0.8085 -0.5994 1.2667 3344TIP3 OH264654 8.818 0.371 12.067 -0.7818 -0.2397 0.4779 3344TIP3 H164655 8.843 0.288 12.108 1.7508 0.3667 0.2750 3344TIP3 H264656 8.794 0.347 11.978 1.8367 -0.5997 -0.2023 3345TIP3 OH264657 3.716 6.875 12.658 -0.4037 -0.5115 0.7185 3345TIP3 H164658 3.718 6.970 12.653 -0.1009 -0.5520 -2.5576 3345TIP3 H264659 3.796 6.847 12.614 -1.5142 -2.2356 -0.3597 3346TIP3 OH264660 1.092 11.216 12.078 -0.6476 0.0693 0.0749 3346TIP3 H164661 1.136 11.209 11.993 0.9010 0.8327 0.7711 3346TIP3 H264662 1.001 11.237 12.056 -0.3906 -0.1931 -1.3882 3347TIP3 OH264663 5.612 5.594 11.290 -0.2370 -0.0762 -0.2863 3347TIP3 H164664 5.599 5.556 11.203 -0.3274 0.8252 -0.6676 3347TIP3 H264665 5.608 5.518 11.349 0.9469 -0.8436 -1.1594 3348TIP3 OH264666 9.500 4.546 11.421 0.0887 -0.2045 0.3618 3348TIP3 H164667 9.550 4.513 11.347 -0.0353 -1.1644 0.7019 3348TIP3 H264668 9.427 4.593 11.381 0.5389 0.1124 -0.1208 3349TIP3 OH264669 8.439 9.065 7.776 -0.4986 0.3377 0.2364 3349TIP3 H164670 8.499 9.124 7.730 -0.1251 0.6803 1.1341 3349TIP3 H264671 8.487 8.982 7.783 -0.3646 0.4299 0.4210 3350TIP3 OH264672 2.179 7.796 9.055 0.5492 -0.0831 -0.1248 3350TIP3 H164673 2.174 7.700 9.061 -0.0599 -0.1224 -1.0576 3350TIP3 H264674 2.145 7.816 8.968 -0.9392 1.0941 0.6830 3351TIP3 OH264675 5.959 2.065 10.310 -0.6457 -0.6679 0.1676 3351TIP3 H164676 5.938 2.154 10.281 -0.6944 -0.6980 0.1088 3351TIP3 H264677 5.877 2.016 10.298 -0.7129 -0.6402 0.5163 3352TIP3 OH264678 9.982 0.420 8.989 0.4273 0.2672 0.0889 3352TIP3 H164679 9.904 0.465 9.023 -0.9380 -1.1283 -1.0425 3352TIP3 H264680 9.998 0.349 9.051 -0.3670 -0.5690 -0.6246 3353TIP3 OH264681 4.463 11.344 11.968 -0.3016 -0.4337 -0.5089 3353TIP3 H164682 4.462 11.408 12.039 0.5076 -0.6252 -0.3222 3353TIP3 H264683 4.555 11.336 11.943 -0.6617 0.3032 -2.2053 3354TIP3 OH264684 6.436 5.757 12.707 0.0271 -0.4621 0.0218 3354TIP3 H164685 6.343 5.774 12.691 -0.1068 -0.6371 0.5842 3354TIP3 H264686 6.454 5.797 12.792 0.7207 0.4641 -0.5477 3355TIP3 OH264687 1.489 2.463 11.168 0.8591 -0.0742 0.1559 3355TIP3 H164688 1.441 2.539 11.199 1.3607 0.9911 -1.5421 3355TIP3 H264689 1.581 2.483 11.187 0.9119 -0.6956 0.5771 3356TIP3 OH264690 9.942 9.623 8.136 0.3561 -0.4717 0.9837 3356TIP3 H164691 9.985 9.545 8.101 -0.3330 -0.7433 0.7346 3356TIP3 H264692 9.865 9.589 8.183 -1.6242 0.2092 -1.5863 3357TIP3 OH264693 2.950 4.493 11.667 -0.0020 -0.3048 0.7587 3357TIP3 H164694 2.855 4.503 11.679 0.0319 1.1129 0.0381 3357TIP3 H264695 2.966 4.399 11.679 -1.0733 -0.2156 3.6893 3358TIP3 OH264696 4.417 6.472 7.753 -0.2916 -0.0111 0.0233 3358TIP3 H164697 4.508 6.477 7.725 -0.4781 -1.0472 -0.8116 3358TIP3 H264698 4.420 6.422 7.835 -0.0571 0.5071 0.3395 3359TIP3 OH264699 1.446 5.907 13.705 -0.5577 0.5453 0.2736 3359TIP3 H164700 1.421 5.927 13.795 -1.2960 -0.7758 0.3791 3359TIP3 H264701 1.539 5.929 13.701 -0.0450 -1.1027 1.9021 3360TIP3 OH264702 9.184 4.557 12.507 0.1846 0.3220 0.0735 3360TIP3 H164703 9.231 4.613 12.570 0.0568 0.6896 -0.1525 3360TIP3 H264704 9.149 4.619 12.443 -0.5836 0.0506 0.2246 3361TIP3 OH264705 3.446 0.418 14.191 0.6114 -0.2156 0.1880 3361TIP3 H164706 3.455 0.462 14.107 1.2919 0.0800 0.4062 3361TIP3 H264707 3.482 0.481 14.254 0.6888 -0.6886 0.6186 3362TIP3 OH264708 1.295 8.293 8.556 -0.1433 0.3700 -0.2074 3362TIP3 H164709 1.357 8.227 8.524 -0.4832 0.3788 -0.9012 3362TIP3 H264710 1.350 8.362 8.594 0.2614 0.2757 -0.6175 3363TIP3 OH264711 8.860 3.825 13.627 -0.5353 -0.5758 -0.3157 3363TIP3 H164712 8.922 3.768 13.582 -0.4655 -0.8692 0.1526 3363TIP3 H264713 8.869 3.804 13.719 0.7157 1.4011 0.0761 3364TIP3 OH264714 8.644 6.752 12.878 -0.5473 -0.1510 0.3686 3364TIP3 H164715 8.623 6.763 12.971 -0.1098 -1.8303 0.6913 3364TIP3 H264716 8.728 6.797 12.867 -0.5125 -0.0971 0.8231 3365TIP3 OH264717 1.139 5.110 9.124 0.1346 -0.1112 -0.0573 3365TIP3 H164718 1.157 5.203 9.141 -0.3418 -0.1117 0.4793 3365TIP3 H264719 1.186 5.091 9.043 -1.4762 1.1409 -1.3559 3366TIP3 OH264720 4.450 0.563 10.067 -0.4330 -0.0856 0.1261 3366TIP3 H164721 4.470 0.471 10.052 -0.4789 -0.0170 -0.3792 3366TIP3 H264722 4.355 0.570 10.054 -0.2943 0.2090 -0.8333 3367TIP3 OH264723 2.140 1.791 11.749 0.1608 -0.0329 -0.3226 3367TIP3 H164724 2.111 1.831 11.831 0.6446 1.1758 -0.7099 3367TIP3 H264725 2.118 1.698 11.758 -0.5199 0.2206 0.8374 3368TIP3 OH264726 6.332 5.832 13.352 0.1075 0.4449 -0.2612 3368TIP3 H164727 6.400 5.824 13.419 -0.1844 -0.5471 -0.0622 3368TIP3 H264728 6.304 5.742 13.336 -3.3208 0.9551 1.9170 3369TIP3 OH264729 7.259 1.719 10.394 -0.3208 0.3089 0.5210 3369TIP3 H164730 7.197 1.653 10.361 -1.5769 1.4102 0.6110 3369TIP3 H264731 7.255 1.710 10.489 0.2185 -0.0966 0.5128 3370TIP3 OH264732 10.371 7.628 9.097 0.3628 0.2715 -0.0723 3370TIP3 H164733 10.351 7.537 9.118 -1.0997 -0.4646 -3.9108 3370TIP3 H264734 10.295 7.677 9.126 0.0884 -0.1018 -0.1595 3371TIP3 OH264735 0.771 4.044 11.433 0.4736 0.2186 -0.0392 3371TIP3 H164736 0.864 4.068 11.437 0.5672 -0.2400 0.6530 3371TIP3 H264737 0.763 3.970 11.492 -0.5176 0.8390 0.6266 3372TIP3 OH264738 0.480 10.998 12.266 0.0934 0.1081 -0.1848 3372TIP3 H164739 0.525 10.971 12.346 -0.9639 0.8929 0.7081 3372TIP3 H264740 0.529 10.956 12.195 1.4774 -0.0428 0.8181 3373TIP3 OH264741 8.331 3.483 8.047 -0.0287 -0.2789 -0.3510 3373TIP3 H164742 8.393 3.552 8.069 0.2572 -0.7529 0.3595 3373TIP3 H264743 8.245 3.526 8.050 0.1468 0.0473 0.0845 3374TIP3 OH264744 9.723 4.947 12.456 0.1401 -0.1037 0.2242 3374TIP3 H164745 9.628 4.940 12.450 0.2128 -1.0721 0.1472 3374TIP3 H264746 9.750 4.875 12.513 0.9801 -0.8890 -1.1266 3375TIP3 OH264747 8.303 5.071 11.881 -0.0497 -0.6367 0.5040 3375TIP3 H164748 8.397 5.067 11.898 0.2772 -2.3998 -1.2703 3375TIP3 H264749 8.296 5.130 11.805 -0.2688 -1.1443 0.1269 3376TIP3 OH264750 1.783 10.407 9.241 0.0827 0.2254 0.0095 3376TIP3 H164751 1.714 10.354 9.201 -0.6201 0.8688 0.3508 3376TIP3 H264752 1.737 10.467 9.299 1.0461 -0.3533 1.4326 3377TIP3 OH264753 2.573 0.952 12.851 -0.3146 -0.0804 -0.4212 3377TIP3 H164754 2.584 0.879 12.790 1.8890 -0.1477 -0.0330 3377TIP3 H264755 2.508 0.922 12.914 0.3905 -1.6598 -0.4028 3378TIP3 OH264756 5.801 5.437 14.870 0.4657 0.3152 0.0792 3378TIP3 H164757 5.803 5.455 14.964 0.2525 0.0357 0.1394 3378TIP3 H264758 5.757 5.513 14.832 1.3187 0.8273 0.1083 3379TIP3 OH264759 2.859 6.740 11.087 -0.3887 0.1353 -0.4250 3379TIP3 H164760 2.918 6.794 11.035 -0.6986 -1.7438 -2.8871 3379TIP3 H264761 2.873 6.770 11.177 1.8918 1.9645 -1.2781 3380TIP3 OH264762 10.272 4.800 13.990 0.5826 0.3759 0.0584 3380TIP3 H164763 10.307 4.730 14.043 0.4840 0.3834 0.1342 3380TIP3 H264764 10.348 4.854 13.967 0.3781 1.4617 1.7929 3381TIP3 OH264765 7.051 9.485 7.611 -0.4344 0.0176 0.2889 3381TIP3 H164766 7.041 9.509 7.519 -0.1290 0.5432 0.3931 3381TIP3 H264767 6.963 9.492 7.648 -0.2952 1.3347 0.4020 3382TIP3 OH264768 8.247 4.302 12.794 0.1131 -0.1020 -0.7582 3382TIP3 H164769 8.333 4.341 12.810 0.9306 -2.3088 0.5589 3382TIP3 H264770 8.265 4.213 12.765 -1.7389 -0.4973 -0.8198 3383TIP3 OH264771 11.283 11.561 8.143 -0.0322 0.0331 -0.1054 3383TIP3 H164772 11.252 11.487 8.195 -0.0942 0.2460 0.1603 3383TIP3 H264773 11.221 11.568 8.071 -1.4871 1.3736 1.2089 3384TIP3 OH264774 11.069 8.971 10.095 -0.5224 -0.1343 -0.3103 3384TIP3 H164775 11.022 8.892 10.123 2.3638 -1.4945 1.1845 3384TIP3 H264776 11.128 8.990 10.168 1.6582 1.0501 -2.2580 3385TIP3 OH264777 1.124 8.031 8.328 0.0786 0.3349 -0.2388 3385TIP3 H164778 1.111 7.959 8.389 -0.2916 0.7032 0.1309 3385TIP3 H264779 1.219 8.043 8.324 0.1160 0.1414 0.0736 3386TIP3 OH264780 0.527 0.807 12.033 -0.5888 -0.6664 -0.0090 3386TIP3 H164781 0.449 0.845 12.073 0.6016 0.5856 1.2351 3386TIP3 H264782 0.579 0.776 12.108 1.4604 1.2397 -0.5193 3387TIP3 OH264783 7.397 3.944 9.399 0.3949 -0.1944 0.1686 3387TIP3 H164784 7.361 4.021 9.444 0.6758 -0.0816 0.2044 3387TIP3 H264785 7.321 3.890 9.380 0.0546 0.6143 -0.8689 3388TIP3 OH264786 1.694 6.112 13.498 -0.1222 0.4614 -0.2206 3388TIP3 H164787 1.654 6.199 13.500 1.5604 1.4698 -3.1663 3388TIP3 H264788 1.656 6.071 13.420 -0.8685 -1.5035 1.1096 3389TIP3 OH264789 3.097 7.999 8.120 -0.1629 0.0070 0.5969 3389TIP3 H164790 3.060 8.018 8.033 3.2055 -2.3234 -1.5676 3389TIP3 H264791 3.169 8.061 8.129 -0.3263 0.0537 1.6421 3390TIP3 OH264792 5.451 5.891 8.927 -0.4775 -0.1785 0.3593 3390TIP3 H164793 5.449 5.955 8.998 0.3540 0.4243 -0.1360 3390TIP3 H264794 5.403 5.932 8.855 0.7932 0.2756 -0.2526 3391TIP3 OH264795 11.398 10.271 10.407 -0.4342 -0.8201 0.3636 3391TIP3 H164796 11.451 10.346 10.381 -1.0160 -0.2358 0.8302 3391TIP3 H264797 11.439 10.196 10.363 -0.2177 -0.1459 -0.6195 3392TIP3 OH264798 10.591 3.168 8.604 0.0578 -0.2421 0.0734 3392TIP3 H164799 10.602 3.179 8.509 -0.6177 0.3011 0.0511 3392TIP3 H264800 10.499 3.145 8.615 0.0504 0.0467 0.6317 3393TIP3 OH264801 4.142 5.848 10.795 0.5350 -0.4648 -0.3793 3393TIP3 H164802 4.111 5.787 10.728 1.0806 0.3241 -1.3630 3393TIP3 H264803 4.062 5.872 10.843 0.0350 -0.5780 -1.1322 3394TIP3 OH264804 7.074 2.993 7.732 -0.1738 -0.2364 0.5549 3394TIP3 H164805 7.041 2.949 7.811 -1.3955 0.9391 0.7474 3394TIP3 H264806 7.142 3.052 7.764 1.3174 -1.7625 0.3233 3395TIP3 OH264807 3.687 6.941 13.773 -0.6104 -0.4478 1.2008 3395TIP3 H164808 3.643 7.021 13.745 -0.2014 -0.3793 0.7442 3395TIP3 H264809 3.748 6.970 13.841 1.7670 0.1813 -1.0205 3396TIP3 OH264810 8.090 10.320 9.632 0.3565 -0.0167 -0.0573 3396TIP3 H164811 8.061 10.253 9.570 1.1057 -1.7368 1.3728 3396TIP3 H264812 8.079 10.280 9.718 -1.5134 2.6062 1.0698 3397TIP3 OH264813 5.071 10.270 14.057 -0.3787 -0.1533 -0.0683 3397TIP3 H164814 5.121 10.349 14.079 0.0710 -0.6080 0.5850 3397TIP3 H264815 5.016 10.255 14.134 -0.9180 -0.1277 -0.4453 3398TIP3 OH264816 7.141 4.155 11.268 -0.6247 0.8746 0.3392 3398TIP3 H164817 7.189 4.228 11.230 0.0985 -0.1843 -0.8812 3398TIP3 H264818 7.208 4.094 11.298 -1.2053 0.3653 0.6394 3399TIP3 OH264819 0.358 1.984 12.624 0.4316 -0.3630 0.3567 3399TIP3 H164820 0.427 1.919 12.640 0.2566 -0.5661 0.2958 3399TIP3 H264821 0.283 1.952 12.673 0.2486 -0.3704 0.0783 3400TIP3 OH264822 9.813 5.655 8.890 -0.3661 -0.2647 -0.5111 3400TIP3 H164823 9.869 5.725 8.855 0.6426 -0.8444 -0.1103 3400TIP3 H264824 9.866 5.576 8.882 -0.7350 -0.6707 0.8324 3401TIP3 OH264825 1.755 2.971 7.157 0.0074 0.3822 -0.2218 3401TIP3 H164826 1.734 3.014 7.074 0.4043 1.6696 0.3276 3401TIP3 H264827 1.675 2.981 7.209 -0.5579 -1.1825 -0.7114 3402TIP3 OH264828 2.513 5.898 9.664 0.2907 -0.4885 0.0921 3402TIP3 H164829 2.430 5.894 9.711 1.2971 0.3480 2.0881 3402TIP3 H264830 2.511 5.983 9.619 0.5400 0.1251 1.1898 3403TIP3 OH264831 0.799 2.721 8.187 0.1155 0.2593 -0.3111 3403TIP3 H164832 0.722 2.741 8.133 1.1834 1.0270 -1.6210 3403TIP3 H264833 0.789 2.629 8.211 0.0274 -0.3686 -2.5780 3404TIP3 OH264834 5.299 5.448 12.818 0.6709 0.2804 -0.2049 3404TIP3 H164835 5.292 5.511 12.889 1.5890 -0.4717 0.5855 3404TIP3 H264836 5.347 5.375 12.856 -0.4578 -0.9546 -1.0572 3405TIP3 OH264837 3.979 1.159 7.397 -0.6085 -0.4327 0.8974 3405TIP3 H164838 3.949 1.069 7.384 -0.0657 -0.5186 0.1595 3405TIP3 H264839 3.899 1.210 7.402 -0.9152 -0.9069 0.8942 3406TIP3 OH264840 9.863 2.701 13.454 -0.3073 0.0290 -0.2338 3406TIP3 H164841 9.851 2.740 13.540 0.8597 0.6385 -0.3212 3406TIP3 H264842 9.778 2.707 13.412 -0.7422 0.2530 0.6609 3407TIP3 OH264843 6.881 9.570 13.685 -1.1224 0.0885 0.0703 3407TIP3 H164844 6.794 9.567 13.646 -0.5348 -1.4612 -1.2605 3407TIP3 H264845 6.935 9.616 13.620 -0.9427 1.1587 0.9416 3408TIP3 OH264846 1.364 3.810 8.902 0.4694 -0.0142 -0.0178 3408TIP3 H164847 1.456 3.818 8.928 0.4450 2.2105 -0.3776 3408TIP3 H264848 1.317 3.861 8.968 -0.3805 -0.2017 -0.4699 3409TIP3 OH264849 6.520 6.262 10.222 -0.0372 -0.3454 0.0869 3409TIP3 H164850 6.616 6.266 10.221 0.1052 -2.3272 0.8350 3409TIP3 H264851 6.492 6.339 10.173 1.9794 -0.9016 -2.0984 3410TIP3 OH264852 9.011 2.795 12.114 -0.8524 0.0464 0.2257 3410TIP3 H164853 9.072 2.728 12.144 -0.4863 1.1089 1.9855 3410TIP3 H264854 9.025 2.800 12.019 0.3732 -1.1107 0.3245 3411TIP3 OH264855 7.039 10.008 8.869 -0.7325 0.1810 0.2439 3411TIP3 H164856 7.100 9.950 8.822 0.5937 -0.6146 2.7470 3411TIP3 H264857 7.013 10.073 8.804 2.1199 0.0397 -1.2111 3412TIP3 OH264858 5.661 5.759 12.122 0.3638 0.5026 0.3861 3412TIP3 H164859 5.594 5.707 12.166 0.2394 0.1857 -0.1666 3412TIP3 H264860 5.742 5.737 12.168 -0.1134 2.0411 2.0599 3413TIP3 OH264861 1.274 3.616 9.221 -0.0647 -0.7152 -0.1051 3413TIP3 H164862 1.310 3.705 9.220 2.4791 -1.6478 0.7061 3413TIP3 H264863 1.227 3.608 9.138 -0.7586 1.4915 -0.0105 3414TIP3 OH264864 1.130 10.889 11.512 0.1002 0.6463 -0.3356 3414TIP3 H164865 1.103 10.939 11.590 4.1636 1.1924 0.9847 3414TIP3 H264866 1.139 10.954 11.443 1.5964 1.1342 0.2886 3415TIP3 OH264867 9.783 3.504 13.491 0.0040 0.0585 -0.1534 3415TIP3 H164868 9.765 3.467 13.577 1.7396 0.8545 0.5900 3415TIP3 H264869 9.834 3.437 13.446 0.1334 0.1363 -0.1205 3416TIP3 OH264870 8.504 4.857 9.338 -0.4442 0.1075 0.3469 3416TIP3 H164871 8.416 4.823 9.322 -0.0649 -0.2378 -1.2813 3416TIP3 H264872 8.562 4.788 9.303 0.4376 0.7379 0.5375 3417TIP3 OH264873 3.086 5.114 10.716 -0.0594 0.6214 -0.2066 3417TIP3 H164874 3.127 5.199 10.701 -0.5636 0.8882 -0.0996 3417TIP3 H264875 3.029 5.128 10.792 -0.0565 0.1573 -0.1156 3418TIP3 OH264876 3.044 7.506 13.573 0.4830 0.6147 -0.5129 3418TIP3 H164877 3.038 7.452 13.493 1.4724 3.6597 -2.8235 3418TIP3 H264878 3.134 7.536 13.575 0.7014 0.0630 2.2914 3419TIP3 OH264879 1.966 1.296 8.399 0.5374 0.2645 0.4446 3419TIP3 H164880 2.049 1.339 8.422 1.2171 -0.1936 -1.0466 3419TIP3 H264881 1.965 1.217 8.453 1.1543 0.1924 0.3658 3420TIP3 OH264882 9.150 1.262 11.538 -0.7281 -0.4080 -0.0368 3420TIP3 H164883 9.222 1.200 11.545 -1.4886 -1.6485 -2.3709 3420TIP3 H264884 9.160 1.301 11.451 -0.9999 1.8938 0.8780 3421TIP3 OH264885 10.548 7.823 14.569 -0.1189 -0.0698 0.0525 3421TIP3 H164886 10.516 7.823 14.659 -0.0437 -3.1280 0.1861 3421TIP3 H264887 10.641 7.802 14.577 0.3934 1.7644 -0.6774 3422TIP3 OH264888 5.926 10.109 10.223 0.5754 -0.0496 0.6558 3422TIP3 H164889 5.885 10.067 10.299 -2.5272 0.9616 -0.3187 3422TIP3 H264890 5.889 10.064 10.148 1.0825 1.0913 -0.3146 3423TIP3 OH264891 9.787 2.166 12.952 -0.1338 -0.1798 -0.2378 3423TIP3 H164892 9.702 2.190 12.989 -0.9647 -1.6501 -1.0990 3423TIP3 H264893 9.783 2.195 12.861 -0.6375 -2.2078 -0.9139 3424TIP3 OH264894 7.605 4.423 10.211 -0.0864 -0.6964 0.3302 3424TIP3 H164895 7.592 4.366 10.135 0.1695 0.6959 -0.7978 3424TIP3 H264896 7.700 4.439 10.212 -0.0540 -0.9193 1.1164 3425TIP3 OH264897 0.634 1.632 12.169 -0.2649 -0.2189 -0.4654 3425TIP3 H164898 0.697 1.624 12.241 1.5043 0.2886 -1.8885 3425TIP3 H264899 0.548 1.627 12.212 0.7142 -0.9461 1.5475 3426TIP3 OH264900 7.895 10.091 10.743 0.4181 -0.3372 -0.1145 3426TIP3 H164901 7.898 10.179 10.781 -0.8391 -0.8030 1.1710 3426TIP3 H264902 7.986 10.065 10.735 0.7783 0.7314 0.3834 3427TIP3 OH264903 7.133 4.176 12.827 0.2082 0.4028 0.3858 3427TIP3 H164904 7.089 4.092 12.814 3.1022 -1.2960 0.6592 3427TIP3 H264905 7.198 4.158 12.895 0.8647 2.8960 0.4877 3428TIP3 OH264906 5.759 1.893 8.694 0.3116 -0.0369 -0.0801 3428TIP3 H164907 5.763 1.930 8.606 -0.4608 -1.0203 -0.5416 3428TIP3 H264908 5.674 1.922 8.728 0.5996 0.3265 0.3487 3429TIP3 OH264909 10.078 5.940 14.865 0.3996 -0.2751 -0.0833 3429TIP3 H164910 10.071 6.033 14.882 0.2068 -0.4114 0.6249 3429TIP3 H264911 10.171 5.921 14.871 1.1626 0.6903 -4.8920 3430TIP3 OH264912 3.051 11.513 13.818 -0.1745 0.1850 -0.0709 3430TIP3 H164913 3.009 11.590 13.856 0.4593 0.4550 0.0955 3430TIP3 H264914 3.131 11.547 13.776 0.5565 -0.4897 0.7325 3431TIP3 OH264915 1.516 3.715 11.524 -0.5373 0.2242 -0.4296 3431TIP3 H164916 1.476 3.801 11.509 0.5868 0.7226 -0.6660 3431TIP3 H264917 1.443 3.653 11.519 -1.7240 1.3360 1.7399 3432TIP3 OH264918 8.270 2.675 13.503 0.4730 -0.1889 0.5291 3432TIP3 H164919 8.206 2.608 13.478 1.8705 -1.5319 0.3225 3432TIP3 H264920 8.249 2.696 13.594 1.0558 -2.2893 1.2144 3433TIP3 OH264921 0.359 6.642 8.551 -0.5813 0.7020 0.1518 3433TIP3 H164922 0.371 6.548 8.538 0.1464 0.7943 0.1476 3433TIP3 H264923 0.325 6.650 8.640 -0.1252 0.4718 0.3480 3434TIP3 OH264924 10.566 1.179 8.745 -0.0348 0.4268 0.4900 3434TIP3 H164925 10.560 1.275 8.741 -1.8704 0.3469 0.7849 3434TIP3 H264926 10.615 1.155 8.666 -0.8391 1.5150 -0.3694 3435TIP3 OH264927 5.061 4.645 9.484 -0.1135 -0.7114 0.1978 3435TIP3 H164928 5.066 4.652 9.389 -2.1351 1.7727 0.1510 3435TIP3 H264929 5.131 4.702 9.516 0.6982 -1.7067 0.2357 3436TIP3 OH264930 11.554 4.185 12.032 0.0242 -0.1620 0.2626 3436TIP3 H164931 11.517 4.263 12.073 -1.8051 -0.7690 -0.1252 3436TIP3 H264932 11.489 4.160 11.966 0.8758 -1.6381 -0.0558 3437TIP3 OH264933 6.827 0.372 10.337 0.1478 0.2220 0.2515 3437TIP3 H164934 6.800 0.292 10.292 2.0987 0.4412 -1.4654 3437TIP3 H264935 6.800 0.358 10.428 -0.5305 -1.9118 -0.2149 3438TIP3 OH264936 2.558 3.054 8.791 0.3439 -0.3919 0.1307 3438TIP3 H164937 2.648 3.044 8.759 0.3345 0.4563 -0.1982 3438TIP3 H264938 2.565 3.120 8.860 -0.2451 0.8971 -0.9926 3439TIP3 OH264939 7.120 4.479 14.318 -0.7341 0.3946 0.0272 3439TIP3 H164940 7.038 4.497 14.272 0.7004 0.1463 -2.8551 3439TIP3 H264941 7.182 4.542 14.281 1.0385 -1.3047 -0.0430 3440TIP3 OH264942 0.867 5.900 11.510 1.1477 -0.2488 0.2629 3440TIP3 H164943 0.793 5.843 11.526 -0.0460 1.4433 1.1165 3440TIP3 H264944 0.883 5.892 11.415 0.6257 -1.4820 0.2641 3441TIP3 OH264945 11.525 4.590 9.864 0.4874 -0.9171 0.0115 3441TIP3 H164946 11.445 4.545 9.892 0.0719 -0.0481 0.2371 3441TIP3 H264947 11.494 4.672 9.827 1.2052 -1.0576 -0.9070 3442TIP3 OH264948 6.340 1.623 11.867 0.0346 -0.1298 -0.1332 3442TIP3 H164949 6.298 1.685 11.926 0.3295 -0.4403 0.4108 3442TIP3 H264950 6.274 1.605 11.801 -0.2134 0.4115 -0.0384 3443TIP3 OH264951 10.843 7.282 9.595 -0.0760 0.0480 -0.5301 3443TIP3 H164952 10.841 7.372 9.627 -0.6155 -0.4647 0.9633 3443TIP3 H264953 10.754 7.266 9.563 0.0572 0.0859 -0.9246 3444TIP3 OH264954 9.324 0.693 9.845 0.5687 0.7818 0.0196 3444TIP3 H164955 9.329 0.728 9.934 1.7080 -1.0771 0.7628 3444TIP3 H264956 9.400 0.634 9.839 -1.5445 -2.0692 -0.8097 3445TIP3 OH264957 5.653 4.741 13.476 0.4658 0.5575 0.2378 3445TIP3 H164958 5.580 4.751 13.415 -0.2196 0.2105 0.9972 3445TIP3 H264959 5.727 4.781 13.430 0.1007 -0.2127 -1.0630 3446TIP3 OH264960 0.870 2.419 7.433 0.4695 0.0964 0.2858 3446TIP3 H164961 0.818 2.452 7.360 0.1603 -1.4401 -0.2378 3446TIP3 H264962 0.961 2.426 7.403 0.4037 0.3946 0.1536 3447TIP3 OH264963 2.290 4.021 11.129 0.9433 0.0738 -0.0239 3447TIP3 H164964 2.249 3.990 11.049 -0.7675 1.4534 0.2552 3447TIP3 H264965 2.271 3.954 11.194 -0.3699 0.3735 -0.0655 3448TIP3 OH264966 3.159 4.077 13.785 0.1668 -0.1459 -0.0651 3448TIP3 H164967 3.205 3.996 13.811 3.0859 1.4468 0.2199 3448TIP3 H264968 3.068 4.051 13.775 0.0479 -2.5065 4.5805 3449TIP3 OH264969 1.262 4.552 10.135 0.2673 0.3407 -0.1297 3449TIP3 H164970 1.241 4.567 10.227 -1.1130 0.9826 -0.5265 3449TIP3 H264971 1.234 4.462 10.119 -0.8844 0.7081 -0.2760 3450TIP3 OH264972 5.629 3.570 9.892 -0.6301 -0.0323 -0.7695 3450TIP3 H164973 5.680 3.602 9.817 0.3654 0.9671 0.3026 3450TIP3 H264974 5.543 3.612 9.883 -0.2510 0.7134 -0.9149 3451TIP3 OH264975 9.515 0.339 10.495 0.4252 -0.3184 -0.3413 3451TIP3 H164976 9.499 0.419 10.444 2.2705 0.7189 0.6303 3451TIP3 H264977 9.453 0.345 10.568 -1.5083 -1.3032 -1.7875 3452TIP3 OH264978 0.058 1.848 11.611 -0.1020 0.2389 -0.4317 3452TIP3 H164979 0.121 1.869 11.680 -0.0627 0.4518 -0.5329 3452TIP3 H264980 0.102 1.873 11.529 0.4588 -1.3885 -0.6693 3453TIP3 OH264981 11.020 1.653 8.751 0.1777 0.3478 -0.4369 3453TIP3 H164982 10.941 1.599 8.748 -0.7687 1.6553 0.0413 3453TIP3 H264983 11.074 1.614 8.819 0.5276 -1.2782 -1.5750 3454TIP3 OH264984 7.228 1.676 14.897 0.2187 -0.4662 -0.2358 3454TIP3 H164985 7.170 1.618 14.847 -0.6800 0.0668 0.1661 3454TIP3 H264986 7.186 1.761 14.894 1.7701 0.3076 -1.2141 3455TIP3 OH264987 5.008 8.396 11.071 -0.7215 0.4047 0.6726 3455TIP3 H164988 5.003 8.491 11.059 -3.3088 0.4646 1.7483 3455TIP3 H264989 4.976 8.360 10.988 -0.6209 0.4739 0.6022 3456TIP3 OH264990 9.090 4.305 7.168 0.6821 0.1154 -0.1742 3456TIP3 H164991 9.177 4.301 7.127 -0.2575 -2.9717 -2.2529 3456TIP3 H264992 9.044 4.228 7.134 -1.4489 -0.8841 4.2146 3457TIP3 OH264993 10.001 5.065 14.796 0.0327 0.2490 0.1710 3457TIP3 H164994 10.036 5.129 14.858 -1.0152 -0.4880 1.5581 3457TIP3 H264995 9.995 4.983 14.846 -1.7622 -0.1349 -0.6008 3458TIP3 OH264996 3.274 0.545 8.010 -0.0924 -0.5137 0.2972 3458TIP3 H164997 3.243 0.465 7.968 -0.2264 -0.0644 -0.4771 3458TIP3 H264998 3.222 0.615 7.970 -0.6812 -0.1277 1.6829 3459TIP3 OH264999 0.914 7.981 9.565 -0.1134 -0.3246 0.0713 3459TIP3 H165000 0.856 7.991 9.640 -0.8985 1.2827 -0.7094 3459TIP3 H265001 0.926 7.886 9.557 -0.8149 -0.5823 1.5923 3460TIP3 OH265002 1.389 6.428 9.764 -0.6057 0.2927 0.4867 3460TIP3 H165003 1.458 6.381 9.811 3.1992 1.6879 -3.0375 3460TIP3 H265004 1.355 6.363 9.702 0.3721 0.5426 -0.3425 3461TIP3 OH265005 9.313 2.753 12.488 -0.9403 -0.4170 0.1546 3461TIP3 H165006 9.326 2.831 12.435 0.1478 -0.9620 -0.4193 3461TIP3 H265007 9.225 2.723 12.466 -0.9115 -0.0158 -0.5206 3462TIP3 OH265008 10.279 9.914 10.549 -0.4501 0.6429 0.0212 3462TIP3 H165009 10.246 9.830 10.517 -0.9519 0.9619 -0.3266 3462TIP3 H265010 10.200 9.967 10.563 -0.1215 1.1938 -0.1585 3463TIP3 OH265011 0.238 9.664 8.904 -0.4789 -0.1984 -0.5606 3463TIP3 H165012 0.187 9.589 8.937 -1.2593 0.5001 -0.1470 3463TIP3 H265013 0.234 9.655 8.809 1.7495 -2.2114 -0.5664 3464TIP3 OH265014 10.824 2.965 12.103 -0.0065 0.2921 0.3524 3464TIP3 H165015 10.803 3.054 12.073 0.0188 -0.1708 -1.1431 3464TIP3 H265016 10.914 2.970 12.132 -0.1307 0.8485 0.6596 3465TIP3 OH265017 5.191 11.223 7.767 -0.5517 0.0007 0.0571 3465TIP3 H165018 5.266 11.202 7.711 0.6721 0.0152 1.6112 3465TIP3 H265019 5.229 11.274 7.839 -1.8200 -1.1392 1.6075 3466TIP3 OH265020 4.730 3.099 13.010 -0.1323 0.3993 0.6542 3466TIP3 H165021 4.718 3.018 12.960 -0.6361 0.2219 1.0501 3466TIP3 H265022 4.785 3.153 12.955 0.5148 -0.3563 0.5395 3467TIP3 OH265023 6.296 0.127 12.341 -0.3849 -0.3492 0.1424 3467TIP3 H165024 6.371 0.183 12.323 0.5575 -1.0786 1.6650 3467TIP3 H265025 6.220 0.183 12.323 0.4087 -0.1062 -3.0827 3468TIP3 OH265026 2.512 3.212 7.389 0.3976 -0.4136 -0.0563 3468TIP3 H165027 2.583 3.148 7.389 -0.8140 -1.8268 0.3028 3468TIP3 H265028 2.437 3.165 7.351 -0.4224 0.9343 -0.1764 3469TIP3 OH265029 3.787 0.019 9.591 0.2671 -0.3583 -0.5305 3469TIP3 H165030 3.862 -0.040 9.583 0.9478 0.4889 -0.4522 3469TIP3 H265031 3.817 0.090 9.646 -1.0888 -0.7855 0.8376 3470TIP3 OH265032 11.525 8.853 10.201 0.0063 0.2369 -0.4838 3470TIP3 H165033 11.450 8.808 10.162 -0.2274 0.9032 -0.8150 3470TIP3 H265034 11.546 8.802 10.279 -0.2764 -0.4237 -0.8333 3471TIP3 OH265035 3.999 6.002 10.421 -0.0768 -0.6895 0.3795 3471TIP3 H165036 3.915 5.971 10.389 0.5082 0.0381 -2.1207 3471TIP3 H265037 3.985 6.022 10.513 -2.6143 -0.6444 0.0412 3472TIP3 OH265038 3.149 10.048 14.331 0.0401 0.3150 -0.2908 3472TIP3 H165039 3.166 10.142 14.320 -1.5732 1.1271 2.8258 3472TIP3 H265040 3.070 10.032 14.280 -1.7198 1.6054 1.8295 3473TIP3 OH265041 8.983 5.980 9.180 0.2983 -0.6871 0.5684 3473TIP3 H165042 8.905 5.941 9.140 0.9991 -0.5039 -1.0853 3473TIP3 H265043 9.042 5.906 9.195 -0.0796 -0.7952 1.6013 3474TIP3 OH265044 7.337 6.790 14.692 -0.0292 -0.3685 0.1981 3474TIP3 H165045 7.322 6.848 14.618 -0.3843 0.9099 1.2209 3474TIP3 H265046 7.256 6.798 14.744 0.8793 0.1329 1.5861 3475TIP3 OH265047 9.632 2.770 9.771 -0.2471 0.0367 -0.2011 3475TIP3 H165048 9.641 2.763 9.866 -1.7685 2.0035 0.1449 3475TIP3 H265049 9.605 2.683 9.743 2.4743 -1.2506 0.8108 3476TIP3 OH265050 10.449 5.003 10.646 -0.0882 0.3648 -0.6768 3476TIP3 H165051 10.459 4.989 10.740 -0.6772 1.0526 -0.4981 3476TIP3 H265052 10.525 4.961 10.606 -0.0426 -0.2697 0.0765 3477TIP3 OH265053 0.578 6.326 11.738 -0.6256 -0.1605 -0.5128 3477TIP3 H165054 0.500 6.379 11.757 -0.1218 0.2408 0.5165 3477TIP3 H265055 0.562 6.291 11.651 -1.3059 1.1192 -0.9398 3478TIP3 OH265056 9.140 10.056 9.484 0.1683 0.4294 -0.4068 3478TIP3 H165057 9.211 10.028 9.427 -0.2488 2.1985 -1.8894 3478TIP3 H265058 9.116 10.143 9.452 -0.6648 1.1559 1.9445 3479TIP3 OH265059 0.543 3.216 8.422 -0.0179 0.2117 0.0284 3479TIP3 H165060 0.480 3.234 8.491 -1.0241 0.1660 -0.8453 3479TIP3 H265061 0.506 3.141 8.375 -0.3392 1.3791 -1.6835 3480TIP3 OH265062 3.819 10.996 10.336 0.3398 0.2105 -0.0014 3480TIP3 H165063 3.748 10.935 10.356 1.1626 -0.7507 0.0513 3480TIP3 H265064 3.880 10.946 10.282 -0.2366 1.7683 -2.2695 3481TIP3 OH265065 8.849 5.184 11.650 0.0265 -0.6860 -0.1074 3481TIP3 H165066 8.782 5.116 11.647 -2.1787 1.3275 0.6970 3481TIP3 H265067 8.859 5.204 11.743 -0.1559 0.7746 -0.3790 3482TIP3 OH265068 4.342 10.279 12.877 0.0245 -0.0965 -0.1719 3482TIP3 H165069 4.366 10.342 12.809 0.6886 -0.3520 -0.1800 3482TIP3 H265070 4.257 10.310 12.908 0.7313 1.3456 0.4539 3483TIP3 OH265071 0.532 8.735 15.385 -0.4610 -0.1330 -0.3302 3483TIP3 H165072 0.447 8.779 15.383 -0.6321 -0.2427 2.0179 3483TIP3 H265073 0.592 8.800 15.423 0.2544 -0.4414 -0.9188 3484TIP3 OH265074 4.744 10.153 7.009 0.1951 0.3008 0.2389 3484TIP3 H165075 4.687 10.225 6.983 -0.0669 1.0572 2.6589 3484TIP3 H265076 4.833 10.188 6.999 0.1622 0.1788 -0.6021 3485TIP3 OH265077 3.903 9.596 9.463 -0.0816 -0.2270 0.0980 3485TIP3 H165078 3.851 9.544 9.402 1.2084 -0.2837 -1.0135 3485TIP3 H265079 3.910 9.541 9.541 1.3898 -1.8894 -1.0974 3486TIP3 OH265080 11.161 10.580 8.024 -0.0594 -0.3476 0.5182 3486TIP3 H165081 11.242 10.611 8.064 0.6385 -1.0385 -0.3087 3486TIP3 H265082 11.092 10.630 8.067 0.8700 0.8884 0.6352 3487TIP3 OH265083 7.247 8.855 10.832 -0.4100 0.1558 0.0926 3487TIP3 H165084 7.242 8.763 10.805 0.7802 0.1835 -0.3034 3487TIP3 H265085 7.324 8.889 10.786 0.4511 0.7681 1.9051 3488TIP3 OH265086 1.401 7.801 12.323 0.7755 -0.0788 0.3080 3488TIP3 H165087 1.310 7.784 12.299 1.0455 1.4947 -2.2052 3488TIP3 H265088 1.453 7.748 12.263 1.5654 -0.7618 1.5455 3489TIP3 OH265089 3.979 3.008 9.689 -0.2738 -0.1959 0.3071 3489TIP3 H165090 3.922 3.069 9.736 1.2876 1.3159 0.3508 3489TIP3 H265091 3.964 3.029 9.596 0.8921 0.9463 0.3370 3490TIP3 OH265092 1.507 8.086 7.611 0.5482 0.2702 -0.5475 3490TIP3 H165093 1.447 8.067 7.539 0.0110 -0.0172 -0.0304 3490TIP3 H265094 1.533 7.999 7.643 -1.5534 0.3106 1.5361 3491TIP3 OH265095 8.277 4.740 9.236 0.2387 0.1372 0.1765 3491TIP3 H165096 8.212 4.670 9.246 -0.4974 0.9688 1.5568 3491TIP3 H265097 8.245 4.791 9.161 -0.0002 -0.1938 0.0493 3492TIP3 OH265098 6.719 7.649 12.642 0.1123 0.3097 0.7697 3492TIP3 H165099 6.645 7.669 12.585 -0.0362 0.8557 1.1373 3492TIP3 H265100 6.783 7.608 12.585 -0.6458 -0.5726 0.5358 3493TIP3 OH265101 5.882 7.605 8.432 0.1797 0.1348 0.0011 3493TIP3 H165102 5.914 7.541 8.369 0.0856 -0.4914 0.5889 3493TIP3 H265103 5.887 7.689 8.385 -0.8964 -0.4537 -1.2206 3494TIP3 OH265104 0.595 10.590 13.713 -0.1224 0.1817 0.2647 3494TIP3 H165105 0.642 10.655 13.660 -1.2298 1.2516 0.5501 3494TIP3 H265106 0.512 10.633 13.735 -0.0718 -0.5950 2.0987 3495TIP3 OH265107 5.555 2.755 15.027 -0.0880 0.1754 -0.1682 3495TIP3 H165108 5.642 2.759 15.067 -0.5938 -2.5421 1.4817 3495TIP3 H265109 5.571 2.738 14.935 1.1535 -0.8033 0.2040 3496TIP3 OH265110 5.348 8.084 9.616 -0.4864 -0.9632 0.5135 3496TIP3 H165111 5.431 8.092 9.569 -1.0343 1.0710 -0.2191 3496TIP3 H265112 5.366 8.119 9.703 -0.5779 -0.4650 0.3350 3497TIP3 OH265113 5.297 1.804 9.050 -0.3971 0.7822 -0.0267 3497TIP3 H165114 5.368 1.859 9.017 0.1740 0.0363 -0.0406 3497TIP3 H265115 5.273 1.844 9.134 -0.2374 1.2679 -0.2100 3498TIP3 OH265116 4.322 8.892 11.040 -0.0998 -0.0758 -0.0887 3498TIP3 H165117 4.337 8.958 10.972 0.4460 0.7464 0.7998 3498TIP3 H265118 4.406 8.885 11.085 0.0592 -1.9050 -0.6021 3499TIP3 OH265119 4.367 5.589 13.333 0.2743 0.0269 -0.3427 3499TIP3 H165120 4.320 5.537 13.268 0.0066 -0.2303 0.0583 3499TIP3 H265121 4.335 5.678 13.319 -0.3875 -0.1566 -0.0307 3500TIP3 OH265122 2.936 7.812 11.690 0.1963 0.5439 -0.3098 3500TIP3 H165123 2.999 7.743 11.707 -1.4089 -0.9831 -0.2720 3500TIP3 H265124 2.861 7.792 11.746 -2.0062 -0.1356 -3.2154 3501TIP3 OH265125 10.539 1.591 8.390 0.1928 0.0503 0.2946 3501TIP3 H165126 10.573 1.520 8.336 1.8925 0.8517 0.2433 3501TIP3 H265127 10.607 1.659 8.386 -1.4746 1.7744 0.1634 3502TIP3 OH265128 6.918 8.249 10.899 -0.5828 -0.0763 -0.7831 3502TIP3 H165129 6.907 8.160 10.931 -0.8767 0.4220 0.5969 3502TIP3 H265130 6.975 8.241 10.822 0.8599 -1.2769 0.3567 3503TIP3 OH265131 3.951 0.411 11.086 -0.0459 -0.4569 -0.0964 3503TIP3 H165132 3.858 0.388 11.092 -0.2025 0.0638 -0.4112 3503TIP3 H265133 3.993 0.332 11.054 -0.3465 -0.7717 0.2743 3504TIP3 OH265134 8.164 1.952 8.565 -0.1201 0.5899 -0.2515 3504TIP3 H165135 8.141 1.958 8.472 -0.7945 -0.0051 -0.1283 3504TIP3 H265136 8.080 1.958 8.611 0.2192 0.9839 0.3301 3505TIP3 OH265137 7.168 0.527 12.049 -0.3050 -0.1522 -0.0574 3505TIP3 H165138 7.109 0.600 12.032 0.6806 0.8584 0.6630 3505TIP3 H265139 7.130 0.482 12.125 0.3966 1.1523 1.1023 3506TIP3 OH265140 4.504 8.030 9.450 0.0340 0.6278 -0.0975 3506TIP3 H165141 4.506 7.935 9.456 -0.6169 0.6257 0.0715 3506TIP3 H265142 4.597 8.055 9.448 0.2637 0.1426 2.0780 3507TIP3 OH265143 1.472 2.468 7.934 -0.2693 -0.5096 0.4181 3507TIP3 H165144 1.386 2.471 7.977 -0.9901 1.0157 -1.0173 3507TIP3 H265145 1.487 2.557 7.903 1.7284 -0.8156 0.3575 3508TIP3 OH265146 1.728 4.441 9.909 -0.4661 0.4398 0.1805 3508TIP3 H165147 1.764 4.485 9.986 1.3427 1.3277 -1.0869 3508TIP3 H265148 1.674 4.370 9.944 0.9449 0.3033 2.2449 3509TIP3 OH265149 1.878 3.273 11.743 -0.2216 -0.1367 -0.5389 3509TIP3 H165150 1.861 3.296 11.835 -1.3119 0.3464 -0.8398 3509TIP3 H265151 1.913 3.184 11.746 -0.2434 -0.1233 0.3470 3510TIP3 OH265152 9.596 3.721 13.529 0.1249 -0.0579 -0.5560 3510TIP3 H165153 9.661 3.652 13.536 0.7417 0.5411 -0.1954 3510TIP3 H265154 9.518 3.686 13.572 0.2241 -0.7611 -0.9419 3511TIP3 OH265155 11.273 9.430 14.395 -0.0498 -0.1987 -0.1736 3511TIP3 H165156 11.192 9.379 14.392 -1.5880 1.9676 1.1685 3511TIP3 H265157 11.281 9.467 14.307 -0.9686 0.1721 -0.1156 3512TIP3 OH265158 4.807 3.597 12.230 0.3045 0.1329 0.0215 3512TIP3 H165159 4.818 3.677 12.179 -0.1825 -0.4086 -0.9492 3512TIP3 H265160 4.870 3.535 12.193 -0.8394 -0.6333 -0.7236 3513TIP3 OH265161 5.913 6.704 10.244 -0.6093 -0.0962 -0.3714 3513TIP3 H165162 5.911 6.781 10.301 -0.4966 -0.1027 -0.3580 3513TIP3 H265163 5.824 6.669 10.248 -0.2682 -0.8733 0.8707 3514TIP3 OH265164 3.291 5.628 8.054 -0.2386 0.1397 -0.3184 3514TIP3 H165165 3.373 5.589 8.086 0.2188 0.2186 -1.3424 3514TIP3 H265166 3.254 5.562 7.995 -0.6124 0.3459 -0.3154 3515TIP3 OH265167 5.358 8.500 9.847 0.7294 -0.3065 -0.0140 3515TIP3 H165168 5.350 8.592 9.870 -0.6917 -0.1945 -0.8455 3515TIP3 H265169 5.354 8.499 9.751 0.7486 -1.2396 -0.0143 3516TIP3 OH265170 2.383 10.747 13.008 -0.4302 0.5309 -0.1597 3516TIP3 H165171 2.422 10.805 13.074 -1.7182 -0.7780 1.8699 3516TIP3 H265172 2.441 10.671 13.006 0.4660 1.1965 -1.7700 3517TIP3 OH265173 3.491 3.943 9.152 0.4923 0.0032 0.4183 3517TIP3 H165174 3.406 3.980 9.177 -0.2101 -0.9245 -0.4862 3517TIP3 H265175 3.504 3.971 9.061 0.9076 -0.2938 0.3822 3518TIP3 OH265176 7.525 0.864 9.177 -0.1987 0.6641 -0.2249 3518TIP3 H165177 7.598 0.884 9.118 0.1398 0.1151 0.0006 3518TIP3 H265178 7.449 0.854 9.120 -0.1014 1.2210 -0.4639 3519TIP3 OH265179 5.026 4.362 13.910 -0.2625 -0.4640 -0.1354 3519TIP3 H165180 5.064 4.316 13.985 0.0703 0.4089 0.2434 3519TIP3 H265181 4.937 4.385 13.938 -0.9235 -2.0173 -0.8191 3520TIP3 OH265182 5.105 7.154 12.725 0.2577 0.1773 0.3237 3520TIP3 H165183 5.194 7.118 12.733 0.2661 -0.0271 -0.6036 3520TIP3 H265184 5.119 7.244 12.695 0.1766 0.4423 1.0668 3521TIP3 OH265185 5.620 0.791 13.621 0.1416 -0.4226 -0.3475 3521TIP3 H165186 5.656 0.855 13.681 1.3153 -0.8961 -0.5268 3521TIP3 H265187 5.617 0.836 13.537 1.0898 -0.6231 -0.5018 3522TIP3 OH265188 5.342 1.130 12.552 0.0324 -0.1848 -0.5696 3522TIP3 H165189 5.371 1.057 12.498 1.6662 0.8495 -1.1656 3522TIP3 H265190 5.419 1.187 12.559 -0.2997 0.0238 2.3868 3523TIP3 OH265191 1.429 11.583 8.330 0.6034 0.3128 -0.3023 3523TIP3 H165192 1.502 11.527 8.304 0.9756 1.1722 -1.1407 3523TIP3 H265193 1.446 11.602 8.422 -0.1453 -1.8632 0.3644 3524TIP3 OH265194 8.286 1.588 8.865 -0.3867 -0.0540 -0.3525 3524TIP3 H165195 8.257 1.673 8.898 -0.0406 0.3375 -1.0357 3524TIP3 H265196 8.248 1.581 8.777 -0.0407 -0.4003 -0.4791 3525TIP3 OH265197 11.437 3.451 9.721 0.3195 0.6404 0.0282 3525TIP3 H165198 11.440 3.547 9.716 0.5774 0.7142 1.2693 3525TIP3 H265199 11.392 3.424 9.641 0.2417 1.8006 -0.3354 3526TIP3 OH265200 3.096 7.178 8.668 0.8591 0.4787 0.2715 3526TIP3 H165201 3.036 7.129 8.724 1.3831 -0.4261 0.0588 3526TIP3 H265202 3.153 7.225 8.729 1.3878 -0.4531 0.5087 3527TIP3 OH265203 3.950 5.659 9.592 -0.5496 -0.2488 -0.3264 3527TIP3 H165204 3.995 5.577 9.572 2.8077 1.2032 0.7277 3527TIP3 H265205 3.904 5.642 9.674 -0.5506 -1.2585 -0.5192 3528TIP3 OH265206 4.988 2.514 14.489 -0.1024 -0.0024 -0.2006 3528TIP3 H165207 5.065 2.547 14.536 -0.1131 -0.1958 -0.0431 3528TIP3 H265208 4.921 2.505 14.557 0.3878 -1.8981 0.0796 3529TIP3 OH265209 9.257 3.865 13.805 0.2260 0.1183 0.2948 3529TIP3 H165210 9.213 3.940 13.845 0.6563 -0.7026 2.4283 3529TIP3 H265211 9.226 3.789 13.854 1.3576 -0.8770 -0.4680 3530TIP3 OH265212 8.435 1.989 10.836 0.2459 0.2336 -0.4277 3530TIP3 H165213 8.509 2.049 10.838 -0.8999 1.6954 -0.1333 3530TIP3 H265214 8.359 2.044 10.855 -0.9421 -1.1855 -0.8800 3531TIP3 OH265215 3.348 7.251 10.117 0.1196 0.4878 0.6001 3531TIP3 H165216 3.331 7.339 10.151 -0.2008 1.5530 -2.0717 3531TIP3 H265217 3.272 7.199 10.145 -1.1363 1.8272 -0.2160 3532TIP3 OH265218 7.911 4.025 7.741 0.1924 0.0727 0.0995 3532TIP3 H165219 7.981 4.080 7.707 1.0502 -0.9995 0.0599 3532TIP3 H265220 7.871 3.986 7.663 0.2904 -0.1826 0.1748 3533TIP3 OH265221 3.548 10.772 8.102 -0.3396 0.1239 -0.6900 3533TIP3 H165222 3.635 10.810 8.091 -0.2883 -0.0867 -1.0259 3533TIP3 H265223 3.538 10.713 8.027 0.7334 -2.7314 1.2598 3534TIP3 OH265224 2.856 4.576 13.964 0.2122 -0.0034 0.2640 3534TIP3 H165225 2.935 4.629 13.973 -0.6719 1.5451 -0.7033 3534TIP3 H265226 2.880 4.491 14.002 1.6783 1.0508 1.8498 3535TIP3 OH265227 3.547 0.328 9.951 0.5592 -0.3482 -0.0410 3535TIP3 H165228 3.517 0.404 10.001 1.1207 0.3728 -0.7680 3535TIP3 H265229 3.467 0.279 9.931 -0.0908 1.1267 -1.2814 3536TIP3 OH265230 11.444 2.736 11.831 0.3396 0.4114 -0.5458 3536TIP3 H165231 11.431 2.753 11.925 -0.0096 0.8006 -0.6621 3536TIP3 H265232 11.381 2.792 11.788 -3.4039 -3.5593 -0.9024 3537TIP3 OH265233 6.573 2.150 10.424 0.3300 0.1153 0.6827 3537TIP3 H165234 6.575 2.246 10.420 1.2906 0.0950 0.5631 3537TIP3 H265235 6.480 2.128 10.418 0.1922 0.9803 -0.8580 3538TIP3 OH265236 8.483 11.333 9.156 -0.1572 -0.0916 0.2622 3538TIP3 H165237 8.558 11.280 9.129 -0.6378 -0.1451 -0.9896 3538TIP3 H265238 8.519 11.391 9.224 0.8705 -0.5320 0.1146 3539TIP3 OH265239 2.765 3.027 8.395 -0.0498 -0.4663 -0.1905 3539TIP3 H165240 2.781 3.030 8.301 -0.6568 -1.2214 -0.3284 3539TIP3 H265241 2.731 3.114 8.416 -0.0967 -0.3570 -0.7051 3540TIP3 OH265242 7.382 6.135 9.935 0.2458 -0.0137 0.0476 3540TIP3 H165243 7.473 6.115 9.957 0.6243 0.0280 -1.3756 3540TIP3 H265244 7.341 6.050 9.921 0.1226 -0.0235 0.4566 3541TIP3 OH265245 3.456 8.094 8.117 0.8804 0.1819 -0.7807 3541TIP3 H165246 3.431 8.017 8.065 -2.4948 0.4642 0.1986 3541TIP3 H265247 3.468 8.163 8.052 1.7112 -0.6155 -1.5054 3542TIP3 OH265248 8.488 3.305 14.433 0.4332 0.5151 0.3282 3542TIP3 H165249 8.394 3.291 14.440 0.7373 -2.3077 0.1767 3542TIP3 H265250 8.500 3.352 14.351 -0.7395 -1.6900 -1.2073 3543TIP3 OH265251 10.797 0.810 9.233 0.1306 -0.5320 -0.3730 3543TIP3 H165252 10.849 0.888 9.255 -1.1241 0.3831 -0.5829 3543TIP3 H265253 10.745 0.793 9.311 0.6869 -1.4370 -0.1765 3544TIP3 OH265254 10.599 0.509 10.013 0.3790 -0.7558 0.0807 3544TIP3 H165255 10.512 0.476 10.034 0.3172 0.3569 1.6800 3544TIP3 H265256 10.623 0.566 10.086 1.6976 0.4147 -1.1793 3545TIP3 OH265257 9.183 0.590 10.913 0.1337 -0.0167 0.1285 3545TIP3 H165258 9.131 0.670 10.906 -1.4039 -0.9103 0.6110 3545TIP3 H265259 9.118 0.522 10.932 1.3238 -1.4625 -0.7606 3546TIP3 OH265260 9.035 4.670 11.958 -0.0664 0.0287 0.5217 3546TIP3 H165261 9.096 4.736 11.926 -1.4372 0.5112 -1.2623 3546TIP3 H265262 9.062 4.589 11.916 -0.3484 0.1447 0.1102 3547TIP3 OH265263 3.267 8.628 12.281 0.7888 0.2615 -0.5799 3547TIP3 H165264 3.234 8.708 12.321 -1.1931 -1.6736 1.9364 3547TIP3 H265265 3.240 8.635 12.189 -1.7884 1.3202 0.1682 3548TIP3 OH265266 8.681 11.267 8.938 -0.2724 0.0139 -0.2706 3548TIP3 H165267 8.736 11.341 8.962 1.0998 -0.6479 -1.2277 3548TIP3 H265268 8.720 11.233 8.858 -2.0545 -0.5492 -0.9516 3549TIP3 OH265269 2.344 11.307 10.768 -0.2169 -0.4498 0.3883 3549TIP3 H165270 2.349 11.227 10.716 -0.5369 -1.2655 1.5730 3549TIP3 H265271 2.340 11.378 10.703 0.6455 -1.3446 -0.6705 3550TIP3 OH265272 5.001 0.099 9.707 0.4115 0.3118 0.0606 3550TIP3 H165273 4.971 0.135 9.623 0.4437 -0.0867 -0.1270 3550TIP3 H265274 4.951 0.018 9.717 1.8879 -0.7285 -0.5972 3551TIP3 OH265275 1.607 7.386 10.566 0.5012 -0.0136 0.2099 3551TIP3 H165276 1.521 7.347 10.550 0.3383 -0.1103 1.2741 3551TIP3 H265277 1.599 7.476 10.533 0.5876 -0.5581 -1.3905 3552TIP3 OH265278 2.332 6.221 8.037 0.0913 0.0647 -0.2789 3552TIP3 H165279 2.319 6.310 8.005 -1.2429 -0.0887 -0.1867 3552TIP3 H265280 2.409 6.190 7.989 -0.5038 0.6381 -1.6604 3553TIP3 OH265281 0.113 1.851 10.673 0.2849 -0.1840 0.1251 3553TIP3 H165282 0.084 1.832 10.584 1.6248 -1.2989 -0.1191 3553TIP3 H265283 0.048 1.808 10.729 -1.3141 1.6576 -0.2364 3554TIP3 OH265284 5.982 9.634 9.819 -0.6215 -0.2932 0.3886 3554TIP3 H165285 5.942 9.707 9.772 -0.8042 0.5837 1.8503 3554TIP3 H265286 5.909 9.590 9.862 -0.1513 1.0802 2.7488 3555TIP3 OH265287 6.159 7.086 13.156 -0.3480 0.5154 0.2009 3555TIP3 H165288 6.129 7.144 13.086 -0.0024 -0.8317 -1.0975 3555TIP3 H265289 6.179 7.003 13.113 -4.9170 -2.1793 2.4151 3556TIP3 OH265290 5.889 7.907 8.969 0.7008 0.1583 0.1464 3556TIP3 H165291 5.801 7.900 9.007 0.6721 -0.6420 -0.0404 3556TIP3 H265292 5.875 7.907 8.875 0.9101 -0.2540 0.1102 3557TIP3 OH265293 8.527 8.247 9.406 0.1441 -0.4338 -0.4724 3557TIP3 H165294 8.556 8.302 9.333 1.3805 -0.4057 0.0238 3557TIP3 H265295 8.438 8.220 9.382 -0.4749 1.7119 -0.7644 3558TIP3 OH265296 1.337 1.150 9.986 0.5439 -0.0634 -0.5169 3558TIP3 H165297 1.376 1.069 10.021 2.2107 -0.0715 -2.2342 3558TIP3 H265298 1.410 1.194 9.942 -0.4568 2.1319 -0.1138 3559TIP3 OH265299 0.744 1.067 14.326 0.0225 0.0343 -0.1943 3559TIP3 H165300 0.677 1.135 14.328 -0.4458 -0.4395 0.9030 3559TIP3 H265301 0.822 1.111 14.292 -0.9807 0.4507 -2.1379 3560TIP3 OH265302 4.115 0.193 10.987 0.3387 -0.0281 -0.4294 3560TIP3 H165303 4.206 0.168 10.974 -0.1858 -1.3076 -1.9140 3560TIP3 H265304 4.064 0.119 10.951 -1.2865 0.2154 1.2002 3561TIP3 OH265305 10.265 7.039 14.624 -0.0632 -0.1114 -0.3578 3561TIP3 H165306 10.275 7.129 14.656 0.6875 0.5533 -2.2845 3561TIP3 H265307 10.336 6.990 14.665 0.8350 0.6901 -0.9042 3562TIP3 OH265308 11.100 6.562 8.513 -0.2236 0.2168 0.8952 3562TIP3 H165309 11.093 6.468 8.524 2.1195 -0.2222 -0.6851 3562TIP3 H265310 11.035 6.584 8.446 -0.6616 -0.2786 1.1500 3563TIP3 OH265311 6.925 2.934 11.487 0.0681 0.0165 0.8983 3563TIP3 H165312 7.005 2.913 11.438 0.9235 -0.0418 2.2343 3563TIP3 H265313 6.957 2.968 11.571 -1.3254 0.3492 1.3264 3564TIP3 OH265314 5.642 2.019 7.484 -0.0336 0.0378 -0.2187 3564TIP3 H165315 5.692 2.028 7.402 0.2980 -0.2235 -0.0501 3564TIP3 H265316 5.664 2.097 7.534 1.9545 -1.0759 0.7747 3565TIP3 OH265317 4.600 2.832 14.169 -0.1885 0.8300 -0.1085 3565TIP3 H165318 4.690 2.830 14.201 -0.4248 -0.8565 0.5405 3565TIP3 H265319 4.608 2.828 14.074 0.4308 0.6793 -0.0499 3566TIP3 OH265320 0.691 6.774 10.892 -0.2186 -0.0939 -0.0940 3566TIP3 H165321 0.735 6.758 10.976 -2.4936 -0.8050 1.0555 3566TIP3 H265322 0.628 6.843 10.912 -0.3754 0.1660 -1.4194 3567TIP3 OH265323 4.216 10.844 13.131 -0.1710 -0.4594 0.3138 3567TIP3 H165324 4.310 10.830 13.134 0.1103 1.2513 0.7951 3567TIP3 H265325 4.190 10.819 13.043 0.4460 -2.3795 0.6355 3568TIP3 OH265326 1.510 11.000 10.579 -0.0611 -0.3564 0.3461 3568TIP3 H165327 1.569 11.031 10.510 -0.8367 0.2135 -0.0788 3568TIP3 H265328 1.538 11.048 10.657 0.0244 -0.0661 0.1420 3569TIP3 OH265329 0.463 3.152 10.501 -0.2173 -0.4951 -0.1649 3569TIP3 H165330 0.528 3.161 10.571 -0.9223 -0.8530 0.5533 3569TIP3 H265331 0.380 3.142 10.547 -0.6438 -1.1578 -1.0561 3570TIP3 OH265332 4.651 4.515 9.814 -0.0907 0.2522 -0.2559 3570TIP3 H165333 4.682 4.424 9.809 -2.1500 -0.4144 -3.0243 3570TIP3 H265334 4.722 4.566 9.775 -0.6278 -0.7424 -2.6893 3571TIP3 OH265335 0.913 3.506 9.772 0.3238 -0.6091 0.3741 3571TIP3 H165336 0.867 3.430 9.736 0.1188 1.2832 -3.8458 3571TIP3 H265337 0.846 3.552 9.823 0.0746 -2.3898 1.7524 3572TIP3 OH265338 0.987 10.070 6.957 0.2251 -0.3230 -0.4897 3572TIP3 H165339 0.931 9.994 6.973 -0.2623 0.3943 1.6093 3572TIP3 H265340 1.067 10.052 7.008 -1.2412 1.9224 3.0296 3573TIP3 OH265341 4.865 7.423 14.269 -0.3915 -0.4538 -0.0263 3573TIP3 H165342 4.773 7.444 14.254 0.1114 0.9217 -1.5039 3573TIP3 H265343 4.913 7.493 14.224 1.3859 -1.7781 -0.2896 3574TIP3 OH265344 3.612 11.507 11.500 -0.9292 0.0372 -0.3453 3574TIP3 H165345 3.524 11.481 11.530 -0.3266 -1.9946 -0.1893 3574TIP3 H265346 3.607 11.503 11.405 -0.7975 -0.9911 -0.3284 3575TIP3 OH265347 0.316 7.358 11.410 -0.3052 -0.1680 0.4389 3575TIP3 H165348 0.319 7.388 11.319 1.8979 -0.0400 0.5068 3575TIP3 H265349 0.272 7.429 11.457 4.0300 2.9459 0.4509 3576TIP3 OH265350 3.693 1.294 9.869 -0.3842 -0.4596 -0.0682 3576TIP3 H165351 3.704 1.214 9.817 -2.7439 -2.2946 1.9899 3576TIP3 H265352 3.681 1.263 9.959 -1.4041 2.2252 0.8375 3577TIP3 OH265353 2.185 8.922 7.766 -0.3093 0.4573 -0.0888 3577TIP3 H165354 2.092 8.932 7.786 -0.4518 0.0165 -0.4915 3577TIP3 H265355 2.190 8.931 7.671 -0.0917 -0.5150 -0.1849 3578TIP3 OH265356 7.077 4.388 9.623 0.6064 0.2781 0.1693 3578TIP3 H165357 6.985 4.375 9.647 0.9536 1.4722 2.4324 3578TIP3 H265358 7.081 4.364 9.530 -1.6440 -1.3314 0.3844 3579TIP3 OH265359 6.133 1.295 12.218 -0.0026 -0.2459 0.4107 3579TIP3 H165360 6.138 1.274 12.125 -1.2749 -1.5908 0.6038 3579TIP3 H265361 6.217 1.267 12.254 0.2596 -0.2849 -0.2188 3580TIP3 OH265362 4.279 5.493 14.551 -0.0559 0.1966 -0.1723 3580TIP3 H165363 4.363 5.537 14.536 -0.5467 1.4403 0.4952 3580TIP3 H265364 4.241 5.484 14.464 0.3058 0.6099 -0.3793 3581TIP3 OH265365 5.947 3.275 9.088 0.1910 -0.0811 0.0529 3581TIP3 H165366 6.026 3.328 9.072 -0.0560 0.9172 1.9273 3581TIP3 H265367 5.971 3.217 9.159 -0.7331 0.1839 0.5918 3582TIP3 OH265368 9.742 5.828 14.496 0.0281 0.0072 -0.2124 3582TIP3 H165369 9.823 5.828 14.548 0.6771 -0.3032 -1.2087 3582TIP3 H265370 9.686 5.892 14.540 0.7208 0.0631 0.6230 3583TIP3 OH265371 1.406 9.788 12.403 0.0805 0.2148 0.4296 3583TIP3 H165372 1.500 9.808 12.413 -0.4120 2.7153 0.8925 3583TIP3 H265373 1.382 9.747 12.486 0.4971 0.8446 0.8719 3584TIP3 OH265374 8.229 11.380 8.547 -0.7364 -0.1378 -0.0035 3584TIP3 H165375 8.265 11.327 8.475 -0.0337 -0.3101 0.4557 3584TIP3 H265376 8.234 11.322 8.624 0.0571 0.5862 0.5099 3585TIP3 OH265377 4.051 2.394 8.606 -0.0564 -0.1473 0.2475 3585TIP3 H165378 4.062 2.477 8.651 -0.7532 -1.0597 2.1939 3585TIP3 H265379 3.990 2.345 8.661 -1.2506 -1.1963 -1.8877 3586TIP3 OH265380 5.666 1.713 7.295 0.5668 0.0501 -0.2429 3586TIP3 H165381 5.589 1.700 7.350 0.8075 0.6860 0.2727 3586TIP3 H265382 5.645 1.790 7.242 -0.0998 -1.2091 -1.8651 3587TIP3 OH265383 1.143 4.176 9.631 0.1916 -0.4369 0.2114 3587TIP3 H165384 1.128 4.267 9.606 -3.4307 -0.8777 0.2778 3587TIP3 H265385 1.222 4.179 9.686 -1.4497 3.2141 2.8285 3588TIP3 OH265386 1.953 7.673 11.675 0.5993 -0.6530 -0.0554 3588TIP3 H165387 1.966 7.606 11.607 1.3335 0.7963 -1.3978 3588TIP3 H265388 1.883 7.729 11.640 -0.0668 -0.7329 1.0880 3589TIP3 OH265389 6.670 5.776 7.675 0.2532 -0.4649 -0.1365 3589TIP3 H165390 6.593 5.793 7.730 -1.0949 0.4207 -2.2049 3589TIP3 H265391 6.687 5.683 7.687 -0.4798 -0.4569 1.1711 3590TIP3 OH265392 11.357 3.518 8.628 -0.0275 0.2656 0.0098 3590TIP3 H165393 11.385 3.477 8.546 -0.3540 -0.2544 0.1545 3590TIP3 H265394 11.427 3.581 8.648 -0.6939 1.5333 -1.4591 3591TIP3 OH265395 3.087 10.314 9.880 -0.0526 -0.3524 -0.4311 3591TIP3 H165396 3.016 10.350 9.933 0.0184 -0.1220 -0.4936 3591TIP3 H265397 3.047 10.302 9.793 -0.0540 -0.3510 -0.4310 3592TIP3 OH265398 10.936 5.077 10.336 0.2154 -0.2703 -0.2880 3592TIP3 H165399 10.969 5.010 10.275 -0.2145 -0.8394 0.0964 3592TIP3 H265400 10.973 5.159 10.303 -1.7833 -0.2097 -2.6930 3593TIP3 OH265401 6.033 5.497 7.287 0.7591 -0.0990 0.2387 3593TIP3 H165402 6.076 5.582 7.300 1.6877 -0.2343 -1.6812 3593TIP3 H265403 6.103 5.433 7.292 0.1676 -0.7015 0.9686 3594TIP3 OH265404 0.118 6.049 14.335 0.3472 0.3547 0.1935 3594TIP3 H165405 0.183 6.054 14.264 0.4077 0.1643 0.2370 3594TIP3 H265406 0.169 6.064 14.415 0.4310 -0.3622 0.2774 3595TIP3 OH265407 6.688 4.821 11.139 0.2169 0.1829 -0.1971 3595TIP3 H165408 6.777 4.784 11.143 0.5467 0.4802 -2.7464 3595TIP3 H265409 6.702 4.916 11.134 -0.4412 0.4763 2.2223 3596TIP3 OH265410 5.921 1.167 13.340 0.5873 -0.5786 0.0594 3596TIP3 H165411 5.922 1.077 13.371 -2.3284 -1.5163 -2.1124 3596TIP3 H265412 5.958 1.162 13.251 -0.4144 0.1694 -0.4229 3597TIP3 OH265413 5.956 9.862 14.787 -0.1369 -0.0964 0.7913 3597TIP3 H165414 5.890 9.929 14.770 -0.0298 -0.0445 0.5726 3597TIP3 H265415 5.992 9.884 14.873 -0.8130 -0.4637 1.1790 3598TIP3 OH265416 9.851 4.315 10.296 0.6947 0.4290 0.4220 3598TIP3 H165417 9.781 4.285 10.355 -0.6514 0.5396 -1.0400 3598TIP3 H265418 9.917 4.247 10.301 0.4603 0.2723 1.7892 3599TIP3 OH265419 8.704 6.560 8.101 -0.4092 0.1264 -0.1878 3599TIP3 H165420 8.724 6.467 8.097 1.4026 0.2391 2.8287 3599TIP3 H265421 8.765 6.600 8.038 -1.1435 -0.6671 -1.4417 3600TIP3 OH265422 6.284 10.198 7.684 0.5241 -0.7290 -0.3954 3600TIP3 H165423 6.351 10.227 7.622 1.1363 -3.2729 -1.0340 3600TIP3 H265424 6.203 10.198 7.634 0.5357 -0.3263 -0.4223 3601TIP3 OH265425 8.131 4.066 10.043 -0.3958 0.1543 0.2185 3601TIP3 H165426 8.096 4.141 10.092 0.5726 0.2953 0.7204 3601TIP3 H265427 8.186 4.020 10.106 3.0767 1.8422 -1.3311 3602TIP3 OH265428 3.502 7.097 15.092 0.4169 0.1837 -0.1465 3602TIP3 H165429 3.467 7.121 15.006 -1.6236 0.9556 0.8350 3602TIP3 H265430 3.540 7.010 15.079 -2.4886 -1.0341 -1.2133 3603TIP3 OH265431 4.315 4.014 9.246 -0.0016 0.2289 0.4646 3603TIP3 H165432 4.294 4.060 9.328 0.7831 -0.0222 0.8121 3603TIP3 H265433 4.299 3.922 9.267 3.1476 -0.2171 1.3492 3604TIP3 OH265434 9.148 10.507 11.752 -0.3258 -0.6850 -0.2101 3604TIP3 H165435 9.102 10.453 11.689 1.3282 -1.6323 -0.6781 3604TIP3 H265436 9.100 10.496 11.834 -1.0993 -1.3600 -0.7399 3605TIP3 OH265437 5.376 5.472 14.461 -0.0654 -0.2353 -0.5376 3605TIP3 H165438 5.460 5.471 14.415 0.1352 1.1930 -0.2434 3605TIP3 H265439 5.358 5.380 14.480 0.2799 -0.7747 -2.6642 3606TIP3 OH265440 10.493 9.291 14.625 0.6350 0.4416 0.2503 3606TIP3 H165441 10.496 9.360 14.692 -1.0268 0.1945 0.6342 3606TIP3 H265442 10.577 9.246 14.632 0.9357 1.1436 1.3850 3607TIP3 OH265443 5.914 5.778 10.495 -0.3287 0.0485 -0.2487 3607TIP3 H165444 5.863 5.737 10.426 0.0262 0.9837 -1.0793 3607TIP3 H265445 5.989 5.818 10.451 1.4230 -1.6919 0.9928 3608TIP3 OH265446 6.804 0.888 10.314 -0.4887 0.0481 -0.2468 3608TIP3 H165447 6.888 0.854 10.281 0.0929 2.4370 -1.5310 3608TIP3 H265448 6.750 0.810 10.328 1.7912 -1.5525 0.2426 3609TIP3 OH265449 3.968 9.466 12.335 0.4268 0.0510 0.1416 3609TIP3 H165450 3.875 9.485 12.347 0.4124 1.3285 -1.5755 3609TIP3 H265451 3.972 9.370 12.328 -0.5152 -0.1442 1.8280 3610TIP3 OH265452 4.243 1.612 13.184 -0.4805 0.2180 0.5518 3610TIP3 H165453 4.270 1.643 13.271 -0.0627 -2.0552 1.2933 3610TIP3 H265454 4.282 1.674 13.123 2.4922 -0.2375 1.8301 3611TIP3 OH265455 8.198 8.512 15.284 -0.4831 -0.1338 -0.9363 3611TIP3 H165456 8.289 8.493 15.308 -0.5283 1.6319 0.8448 3611TIP3 H265457 8.190 8.607 15.293 -2.4417 -0.2137 -1.3724 3612TIP3 OH265458 4.713 9.186 11.332 -0.1593 -0.3123 0.2685 3612TIP3 H165459 4.667 9.104 11.348 0.0782 -0.4226 0.3833 3612TIP3 H265460 4.798 9.175 11.375 0.5338 -0.6582 -1.1175 3613TIP3 OH265461 6.827 4.063 9.708 0.7057 -0.1281 -0.5452 3613TIP3 H165462 6.807 4.156 9.705 -1.2851 -0.5209 -1.1670 3613TIP3 H265463 6.832 4.042 9.801 0.2999 0.4505 -0.3892 3614TIP3 OH265464 6.291 5.500 10.508 0.5436 -0.2586 0.2895 3614TIP3 H165465 6.222 5.500 10.441 -0.0053 -3.2252 0.7100 3614TIP3 H265466 6.271 5.577 10.561 -2.1222 -0.6425 0.0208 3615TIP3 OH265467 7.661 0.594 10.123 -0.2554 0.4261 -0.0876 3615TIP3 H165468 7.740 0.553 10.158 1.4075 1.8334 -1.9733 3615TIP3 H265469 7.609 0.521 10.091 1.0090 -0.4552 -0.2135 3616TIP3 OH265470 4.470 0.391 13.009 -0.3309 -0.4375 0.3114 3616TIP3 H165471 4.411 0.334 12.958 0.5447 -1.5651 0.5208 3616TIP3 H265472 4.558 0.369 12.977 0.0433 0.6692 0.5438 3617TIP3 OH265473 6.611 2.582 11.348 0.1407 -0.5009 0.3600 3617TIP3 H165474 6.648 2.666 11.375 -0.4896 1.1258 -3.3368 3617TIP3 H265475 6.518 2.588 11.370 -0.2163 0.4994 -1.2382 3618TIP3 OH265476 3.029 2.226 8.973 0.0308 -0.6253 -0.0284 3618TIP3 H165477 2.984 2.189 8.898 -1.6764 -0.2846 0.7790 3618TIP3 H265478 3.068 2.308 8.940 1.3607 -1.6425 -1.0911 3619TIP3 OH265479 5.174 8.373 9.159 -0.7315 0.4250 -0.3033 3619TIP3 H165480 5.173 8.462 9.195 -1.7037 0.4763 -0.4071 3619TIP3 H265481 5.260 8.339 9.180 -0.1465 1.5856 -0.7295 3620TIP3 OH265482 8.156 2.794 7.621 -0.7814 -0.4066 0.5257 3620TIP3 H165483 8.247 2.796 7.590 -1.2719 -0.0517 -0.9479 3620TIP3 H265484 8.104 2.772 7.544 -1.8779 -1.7148 1.5813 3621TIP3 OH265485 1.144 3.662 14.747 0.6112 0.1200 -0.0871 3621TIP3 H165486 1.149 3.573 14.783 -0.6406 0.0625 -0.0110 3621TIP3 H265487 1.051 3.683 14.748 0.8830 1.4082 -0.1984 3622TIP3 OH265488 7.218 4.066 8.940 0.0107 -0.3243 -0.1132 3622TIP3 H165489 7.259 4.152 8.935 -0.3721 -0.1538 -0.3562 3622TIP3 H265490 7.165 4.069 9.020 0.7938 -0.6900 0.4286 3623TIP3 OH265491 1.828 11.186 8.537 0.3475 0.2275 0.0554 3623TIP3 H165492 1.746 11.234 8.533 -0.6040 -1.3938 -1.5262 3623TIP3 H265493 1.807 11.105 8.583 1.5104 0.5480 1.2120 3624TIP3 OH265494 2.180 0.776 10.286 0.1193 0.7377 0.4862 3624TIP3 H165495 2.227 0.859 10.297 -1.3339 1.5927 0.5073 3624TIP3 H265496 2.249 0.710 10.280 1.3250 1.9778 0.1773 3625TIP3 OH265497 10.370 0.495 8.831 -0.0218 0.5056 -0.0385 3625TIP3 H165498 10.394 0.508 8.739 1.3739 -1.0194 0.0841 3625TIP3 H265499 10.358 0.401 8.840 1.7140 0.3905 1.7544 3626TIP3 OH265500 8.064 2.437 9.405 0.1768 -0.2474 -0.4061 3626TIP3 H165501 8.145 2.424 9.356 -0.0598 -2.1880 -0.3783 3626TIP3 H265502 8.020 2.352 9.400 -1.5753 0.5909 0.0880 3627TIP3 OH265503 2.657 4.910 14.323 0.3557 0.4780 -0.4178 3627TIP3 H165504 2.701 4.825 14.330 0.4769 0.7122 3.4727 3627TIP3 H265505 2.694 4.949 14.244 1.9890 -2.1307 -1.0768 3628TIP3 OH265506 10.118 5.053 11.883 0.2751 -0.3724 0.1669 3628TIP3 H165507 10.132 5.114 11.811 -1.5561 -0.4329 -0.2721 3628TIP3 H265508 10.066 4.983 11.845 -0.4350 -0.5700 1.4670 3629TIP3 OH265509 0.867 11.160 11.536 -0.1959 0.1301 0.4742 3629TIP3 H165510 0.956 11.152 11.570 0.8330 0.6694 -1.8859 3629TIP3 H265511 0.836 11.245 11.569 0.6504 0.5119 0.2906 3630TIP3 OH265512 6.315 4.651 13.638 -0.2069 0.0150 -0.2758 3630TIP3 H165513 6.318 4.590 13.564 0.9720 -0.3496 0.0571 3630TIP3 H265514 6.316 4.596 13.716 -0.1802 0.4257 0.0203 3631TIP3 OH265515 9.227 0.483 12.695 0.3691 0.4171 0.2737 3631TIP3 H165516 9.152 0.484 12.754 0.8263 0.1501 0.8605 3631TIP3 H265517 9.205 0.417 12.629 0.0510 0.3996 0.3958 3632TIP3 OH265518 2.491 3.531 12.753 -0.0240 -0.3362 -0.5823 3632TIP3 H165519 2.487 3.441 12.783 -1.5668 -0.1817 -0.2636 3632TIP3 H265520 2.488 3.584 12.833 -0.8144 0.0119 -0.8267 3633TIP3 OH265521 6.148 4.581 8.828 0.2954 0.8685 -0.0795 3633TIP3 H165522 6.159 4.571 8.733 0.3543 2.0335 -0.2069 3633TIP3 H265523 6.180 4.498 8.864 1.2717 0.8118 -1.0127 3634TIP3 OH265524 5.726 3.700 13.237 -0.6619 0.3042 -0.1313 3634TIP3 H165525 5.698 3.709 13.328 -1.0302 -0.7419 -0.1220 3634TIP3 H265526 5.709 3.608 13.216 -0.0073 0.3854 -1.0684 3635TIP3 OH265527 5.412 0.052 9.513 0.7560 0.4252 0.1518 3635TIP3 H165528 5.335 0.087 9.469 1.3937 1.2858 -0.3428 3635TIP3 H265529 5.442 0.124 9.569 0.5291 -0.3143 1.2538 3636TIP3 OH265530 6.850 3.432 10.176 -0.4024 -0.3229 0.2641 3636TIP3 H165531 6.893 3.378 10.242 -1.6060 -0.9344 0.5756 3636TIP3 H265532 6.807 3.369 10.118 -1.4646 0.2859 0.3799 3637TIP3 OH265533 5.331 6.117 13.545 0.1858 -0.1317 0.0816 3637TIP3 H165534 5.294 6.204 13.531 1.3031 0.6477 1.7253 3637TIP3 H265535 5.403 6.130 13.606 0.5007 -2.1896 0.2416 3638TIP3 OH265536 9.755 8.791 12.096 -0.3459 0.3967 0.4166 3638TIP3 H165537 9.814 8.785 12.171 0.0775 0.4966 0.0971 3638TIP3 H265538 9.696 8.717 12.106 1.5842 -1.4015 -0.7578 3639TIP3 OH265539 9.072 6.793 9.148 0.1955 0.1837 0.3414 3639TIP3 H165540 9.024 6.802 9.230 -0.6790 0.0563 -0.1451 3639TIP3 H265541 9.143 6.733 9.169 -1.0798 -1.3098 0.5802 3640TIP3 OH265542 6.702 6.098 12.097 0.8274 0.4298 0.3680 3640TIP3 H165543 6.692 6.165 12.029 0.9550 0.2578 0.1747 3640TIP3 H265544 6.732 6.145 12.174 -2.3224 1.1287 1.2881 3641TIP3 OH265545 8.680 3.712 8.867 -0.4678 0.6571 0.5349 3641TIP3 H165546 8.727 3.787 8.830 -0.2689 -0.1216 -0.8447 3641TIP3 H265547 8.749 3.650 8.892 -0.6897 0.3413 0.3659 3642TIP3 OH265548 9.698 3.779 9.314 -0.3854 0.7118 0.1529 3642TIP3 H165549 9.628 3.817 9.261 -1.0621 -1.0311 -0.2687 3642TIP3 H265550 9.659 3.700 9.351 0.7640 0.7405 1.5230 3643TIP3 OH265551 3.050 3.970 8.377 -0.1588 0.2289 0.1622 3643TIP3 H165552 3.093 3.894 8.336 -0.2191 0.8669 -1.1231 3643TIP3 H265553 3.063 4.041 8.316 -0.5482 1.1540 1.1244 3644TIP3 OH265554 3.412 2.359 13.747 0.2376 -0.8316 0.4445 3644TIP3 H165555 3.443 2.319 13.666 -1.2022 3.5466 -2.6952 3644TIP3 H265556 3.320 2.378 13.730 0.7175 3.4478 1.4365 3645TIP3 OH265557 5.436 0.051 8.632 0.4437 -0.0845 0.8603 3645TIP3 H165558 5.401 -0.030 8.596 -0.3461 1.0905 -1.1372 3645TIP3 H265559 5.363 0.089 8.681 -0.2520 0.9166 -0.8544 3646TIP3 OH265560 1.317 8.698 8.388 0.4058 0.0706 -0.4446 3646TIP3 H165561 1.308 8.792 8.374 -0.1984 0.0500 -0.1907 3646TIP3 H265562 1.230 8.663 8.373 0.6831 -0.4860 -0.7895 3647TIP3 OH265563 0.651 7.192 13.255 -0.0464 0.1515 0.3637 3647TIP3 H165564 0.676 7.278 13.289 -0.6660 1.1422 -1.4923 3647TIP3 H265565 0.734 7.149 13.235 0.2744 1.2186 -0.6996 3648TIP3 OH265566 5.947 4.396 14.004 0.0459 0.1867 -0.0623 3648TIP3 H165567 5.864 4.364 13.968 0.6805 0.1060 -1.5548 3648TIP3 H265568 5.921 4.452 14.077 -1.2073 -1.5901 0.9347 3649TIP3 OH265569 0.964 10.217 10.728 -0.2873 0.4190 0.0089 3649TIP3 H165570 1.059 10.230 10.734 -0.2254 -0.5460 1.6171 3649TIP3 H265571 0.953 10.145 10.667 0.1182 -0.3819 0.8599 3650TIP3 OH265572 8.668 2.499 12.790 -0.0270 0.2961 -0.3426 3650TIP3 H165573 8.721 2.577 12.770 2.4493 -1.6076 -1.7574 3650TIP3 H265574 8.730 2.426 12.786 -1.6649 -1.5993 3.5340 3651TIP3 OH265575 3.907 7.624 14.103 -0.1686 0.2249 -0.0176 3651TIP3 H165576 3.841 7.590 14.042 -0.7613 -0.2243 0.8623 3651TIP3 H265577 3.859 7.685 14.159 -0.0259 -0.7035 1.1491 3652TIP3 OH265578 11.345 4.702 8.028 0.1171 -0.2896 0.2310 3652TIP3 H165579 11.438 4.680 8.031 0.5122 1.3197 1.1636 3652TIP3 H265580 11.325 4.708 7.934 0.5347 -2.1651 -0.0111 3653TIP3 OH265581 0.150 10.653 12.329 -0.0543 -0.5471 0.0885 3653TIP3 H165582 0.210 10.636 12.257 -0.6985 1.1185 -0.9100 3653TIP3 H265583 0.076 10.697 12.288 -0.2998 0.7471 1.8146 3654TIP3 OH265584 11.330 9.958 11.277 0.1260 0.8072 -0.2332 3654TIP3 H165585 11.376 10.033 11.314 -0.4651 0.9437 0.2481 3654TIP3 H265586 11.247 9.994 11.246 -0.9866 0.0598 1.6994 3655TIP3 OH265587 8.470 9.625 14.428 -0.3806 0.1996 -0.0620 3655TIP3 H165588 8.512 9.553 14.379 -1.6555 -0.5507 -0.0834 3655TIP3 H265589 8.534 9.647 14.495 1.2200 0.9249 -1.7249 3656TIP3 OH265590 8.727 6.929 7.649 0.0333 0.0450 0.4496 3656TIP3 H165591 8.654 6.938 7.710 0.3258 0.4845 0.7388 3656TIP3 H265592 8.741 6.835 7.643 1.5802 0.0195 2.9807 3657TIP3 OH265593 0.157 5.238 9.732 -0.3550 0.1902 -0.2166 3657TIP3 H165594 0.098 5.259 9.659 1.7287 -1.2971 -2.4786 3657TIP3 H265595 0.181 5.147 9.718 2.3219 0.6787 0.6588 3658TIP3 OH265596 1.832 10.595 11.661 0.1968 -0.2398 -0.1184 3658TIP3 H165597 1.812 10.517 11.610 -0.4822 0.7955 -1.4923 3658TIP3 H265598 1.925 10.588 11.680 0.2215 -1.1976 -0.5410 3659TIP3 OH265599 3.770 10.561 10.007 0.5953 0.0469 0.0297 3659TIP3 H165600 3.690 10.595 10.046 0.2858 -1.1704 0.4722 3659TIP3 H265601 3.743 10.527 9.922 0.4497 -1.1400 0.5263 3660TIP3 OH265602 5.391 7.273 9.931 -0.2318 0.5078 0.1462 3660TIP3 H165603 5.341 7.333 9.874 -0.1120 0.1479 -0.3426 3660TIP3 H265604 5.327 7.208 9.959 0.3009 -0.9642 -1.8757 3661TIP3 OH265605 4.254 2.326 7.542 0.8752 0.4032 0.2807 3661TIP3 H165606 4.338 2.351 7.505 -0.0220 1.5367 -1.1404 3661TIP3 H265607 4.261 2.232 7.558 1.8561 0.1698 -1.3418 3662TIP3 OH265608 0.233 11.189 8.959 -0.5254 -0.7394 0.6764 3662TIP3 H165609 0.178 11.235 9.023 -0.7921 -1.6807 1.1424 3662TIP3 H265610 0.242 11.251 8.886 -3.1004 -0.9175 0.1079 3663TIP3 OH265611 4.462 0.232 7.342 0.2110 -0.5593 -0.2283 3663TIP3 H165612 4.426 0.190 7.264 -3.8385 2.3620 -0.2608 3663TIP3 H265613 4.421 0.187 7.415 0.3330 -0.3348 -0.0210 3664TIP3 OH265614 3.666 5.632 10.128 -0.1991 0.2922 0.0042 3664TIP3 H165615 3.728 5.631 10.201 0.3207 1.7487 -0.3850 3664TIP3 H265616 3.635 5.541 10.122 -0.1721 0.1171 1.9454 3665TIP3 OH265617 2.218 4.369 7.907 -0.1503 0.2716 -0.1236 3665TIP3 H165618 2.249 4.398 7.821 0.8808 0.0251 0.1437 3665TIP3 H265619 2.123 4.373 7.901 -0.0802 1.5696 -0.8196 3666TIP3 OH265620 4.732 2.788 11.956 -0.1242 0.2156 -0.0090 3666TIP3 H165621 4.711 2.711 11.902 -0.0334 -0.1880 0.5272 3666TIP3 H265622 4.709 2.862 11.900 0.7159 -0.1754 -0.9185 3667TIP3 OH265623 5.188 10.803 13.168 0.7234 0.1253 0.7512 3667TIP3 H165624 5.231 10.877 13.210 -0.8100 0.0187 2.6365 3667TIP3 H265625 5.181 10.737 13.237 -0.3558 -0.7213 -0.1298 3668TIP3 OH265626 5.179 2.605 11.581 -0.0013 -0.2171 0.3747 3668TIP3 H165627 5.260 2.631 11.625 -0.2298 -0.3878 0.9074 3668TIP3 H265628 5.132 2.687 11.565 -0.7631 -0.2567 2.1325 3669TIP3 OH265629 5.448 0.247 7.826 -0.0511 0.2353 -0.1413 3669TIP3 H165630 5.406 0.291 7.900 -2.0999 -0.1325 -1.0355 3669TIP3 H265631 5.482 0.165 7.864 -1.2278 -0.0328 0.3996 3670TIP3 OH265632 5.442 6.132 11.180 -0.1840 -0.1625 0.0725 3670TIP3 H165633 5.407 6.075 11.111 -3.2291 1.5724 0.0030 3670TIP3 H265634 5.437 6.079 11.259 -1.0229 -0.6901 -0.3161 3671TIP3 OH265635 5.691 3.106 9.225 -0.1052 0.1471 0.1175 3671TIP3 H165636 5.750 3.051 9.276 -0.7331 0.4052 1.1434 3671TIP3 H265637 5.612 3.053 9.215 -0.5014 0.6425 0.6183 3672TIP3 OH265638 9.689 3.056 11.912 0.4117 -0.1941 -0.0446 3672TIP3 H165639 9.678 3.146 11.880 -0.8454 -0.0781 0.6400 3672TIP3 H265640 9.686 3.003 11.832 2.2396 0.4199 -0.5609 3673TIP3 OH265641 0.445 0.004 12.498 0.4118 -0.4380 0.2664 3673TIP3 H165642 0.477 0.092 12.521 0.4007 0.2558 -2.0114 3673TIP3 H265643 0.522 -0.052 12.506 0.7646 0.0640 0.4553 3674TIP3 OH265644 4.218 9.997 13.277 0.0401 0.0878 0.1386 3674TIP3 H165645 4.126 10.007 13.252 0.1201 -0.3135 -0.3358 3674TIP3 H265646 4.238 9.905 13.261 0.4352 0.0917 0.5633 3675TIP3 OH265647 4.890 8.472 9.786 -0.0394 0.0976 -0.6472 3675TIP3 H165648 4.816 8.415 9.809 0.2864 -0.5633 -1.2040 3675TIP3 H265649 4.964 8.436 9.834 -0.5109 2.2413 1.9505 3676TIP3 OH265650 8.976 3.341 7.422 0.2109 0.0027 0.0664 3676TIP3 H165651 8.908 3.334 7.489 0.3807 -0.8147 0.1676 3676TIP3 H265652 8.945 3.284 7.351 0.4010 0.2639 -0.2255 3677TIP3 OH265653 2.414 3.140 11.573 -0.6590 0.0303 0.1859 3677TIP3 H165654 2.372 3.219 11.540 -0.8504 -0.0576 0.2186 3677TIP3 H265655 2.507 3.152 11.552 -0.7381 0.1010 -0.1389 3678TIP3 OH265656 4.846 9.007 11.050 0.4416 -0.2563 0.0414 3678TIP3 H165657 4.873 8.934 10.994 0.3493 0.4877 -1.0021 3678TIP3 H265658 4.768 9.042 11.008 0.6051 0.5792 0.4093 3679TIP3 OH265659 8.479 9.009 10.452 -0.2106 0.1187 0.0359 3679TIP3 H165660 8.475 8.917 10.426 1.8126 -1.2929 3.9248 3679TIP3 H265661 8.394 9.025 10.494 0.5514 -1.2010 2.3185 3680TIP3 OH265662 0.068 8.441 8.783 -0.0313 0.5303 -0.1233 3680TIP3 H165663 0.107 8.446 8.696 1.1610 2.2238 0.4491 3680TIP3 H265664 0.143 8.442 8.843 -0.7993 -1.2140 0.9390 3681TIP3 OH265665 3.426 2.664 12.526 0.1436 0.3132 0.4465 3681TIP3 H165666 3.364 2.591 12.527 -0.1156 0.4687 -1.2778 3681TIP3 H265667 3.374 2.740 12.549 -0.4075 0.4829 -1.2373 3682TIP3 OH265668 3.067 4.347 10.276 0.3355 0.0736 -0.2720 3682TIP3 H165669 3.017 4.271 10.307 2.2047 -0.6106 1.2961 3682TIP3 H265670 3.019 4.423 10.310 0.1614 -0.5434 0.9060 3683TIP3 OH265671 0.088 10.472 9.398 0.4768 0.1164 0.1806 3683TIP3 H165672 0.123 10.554 9.364 0.5454 -0.7609 -2.0515 3683TIP3 H265673 -0.006 10.487 9.406 0.4154 0.2802 -0.7229 3684TIP3 OH265674 4.295 11.344 9.592 0.4995 -0.3775 0.1953 3684TIP3 H165675 4.350 11.419 9.615 1.6635 -0.8901 -0.8026 3684TIP3 H265676 4.275 11.358 9.500 0.1516 -0.9432 0.1887 3685TIP3 OH265677 1.713 0.346 12.132 0.3032 -0.1725 0.0669 3685TIP3 H165678 1.744 0.427 12.173 -0.4498 -0.0317 0.3695 3685TIP3 H265679 1.750 0.349 12.044 0.4679 0.3926 0.1492 3686TIP3 OH265680 0.101 11.568 14.333 -0.1063 -0.3455 -0.4377 3686TIP3 H165681 0.110 11.484 14.378 -1.7473 -0.8909 -1.0570 3686TIP3 H265682 0.131 11.551 14.244 -1.2706 -0.5479 -0.8122 3687TIP3 OH265683 5.417 3.027 12.842 0.0804 0.2168 0.1671 3687TIP3 H165684 5.368 2.953 12.806 -0.3546 0.2804 0.6103 3687TIP3 H265685 5.441 3.079 12.766 1.8894 -1.2513 -0.3448 3688TIP3 OH265686 10.296 11.097 7.880 0.4698 0.1102 0.2674 3688TIP3 H165687 10.280 11.034 7.810 -1.8749 1.9123 -0.9567 3688TIP3 H265688 10.335 11.045 7.950 0.4517 -2.2838 -1.3707 3689TIP3 OH265689 0.543 5.434 7.354 -0.2636 0.4260 0.2795 3689TIP3 H165690 0.528 5.380 7.431 -1.3953 -0.1475 -0.3140 3689TIP3 H265691 0.520 5.377 7.280 0.1470 1.1766 -0.4428 3690TIP3 OH265692 8.799 5.444 9.319 0.1287 -0.2794 0.4318 3690TIP3 H165693 8.731 5.377 9.313 0.1236 -0.1538 -1.6365 3690TIP3 H265694 8.825 5.460 9.229 1.3270 1.3102 1.0093 3691TIP3 OH265695 4.256 7.908 14.706 0.2905 -0.0555 -0.1917 3691TIP3 H165696 4.256 7.852 14.628 0.6600 -0.5174 0.1280 3691TIP3 H265697 4.334 7.880 14.755 -1.1124 -1.3399 1.4410 3692TIP3 OH265698 5.997 3.729 8.382 -0.8290 -0.3723 -0.1183 3692TIP3 H165699 5.986 3.655 8.322 1.4593 -0.9896 0.0973 3692TIP3 H265700 5.925 3.721 8.444 -2.0653 -0.9205 -1.5767 3693TIP3 OH265701 10.595 2.636 14.779 0.2091 -0.2020 0.1281 3693TIP3 H165702 10.567 2.574 14.846 -0.6085 0.7852 0.7447 3693TIP3 H265703 10.586 2.722 14.821 2.2036 0.3091 -0.3693 3694TIP3 OH265704 9.747 8.979 14.837 -0.7049 0.0547 -0.0593 3694TIP3 H165705 9.832 9.005 14.870 -0.2890 -2.1682 0.8114 3694TIP3 H265706 9.686 8.996 14.908 -0.0753 -3.1418 1.4478 3695TIP3 OH265707 6.082 1.778 11.522 0.0036 0.0005 0.0933 3695TIP3 H165708 6.176 1.775 11.504 -0.3920 0.4208 -2.4086 3695TIP3 H265709 6.067 1.864 11.560 0.4698 0.4436 -0.7040 3696TIP3 OH265710 3.714 6.060 8.885 -0.5101 0.1265 0.1447 3696TIP3 H165711 3.697 5.986 8.944 -1.2073 -0.1403 -0.3723 3696TIP3 H265712 3.631 6.073 8.839 0.1617 -0.0403 -1.1776 3697TIP3 OH265713 11.220 8.340 9.307 0.4975 0.1414 -0.0102 3697TIP3 H165714 11.154 8.369 9.369 0.0306 0.5022 -0.6596 3697TIP3 H265715 11.301 8.383 9.334 0.5570 -0.5844 1.0050 3698TIP3 OH265716 4.865 4.665 7.199 -0.5272 0.0328 0.3446 3698TIP3 H165717 4.924 4.673 7.123 -0.7813 -1.2951 -0.0097 3698TIP3 H265718 4.784 4.631 7.163 -0.1157 -2.2501 1.4240 3699TIP3 OH265719 6.746 6.044 12.798 -0.0463 0.4101 -0.5273 3699TIP3 H165720 6.728 6.119 12.855 0.4191 0.4219 -0.3903 3699TIP3 H265721 6.741 5.968 12.856 0.4201 0.4214 -0.4669 3700TIP3 OH265722 6.524 0.958 13.158 0.3664 0.1306 -0.2173 3700TIP3 H165723 6.509 0.866 13.138 -0.8797 0.5840 -1.5312 3700TIP3 H265724 6.615 0.974 13.133 0.1588 -0.4106 -1.3678 3701TIP3 OH265725 7.241 0.924 12.565 -0.1681 0.2233 -0.5065 3701TIP3 H165726 7.253 1.013 12.598 -2.6498 0.9911 -1.4840 3701TIP3 H265727 7.262 0.868 12.640 -1.7180 1.7547 1.1626 3702TIP3 OH265728 8.881 11.000 10.156 -0.3669 0.5296 -0.1583 3702TIP3 H165729 8.905 10.916 10.116 0.5275 0.7566 -0.1259 3702TIP3 H265730 8.867 10.978 10.249 -1.7580 0.1308 -0.4401 3703TIP3 OH265731 3.777 0.767 8.110 -0.1864 0.8822 -0.1327 3703TIP3 H165732 3.817 0.740 8.028 2.1461 -1.2047 1.5122 3703TIP3 H265733 3.695 0.809 8.085 -1.1320 -2.4026 -3.4112 3704TIP3 OH265734 3.143 10.262 11.496 -0.2420 -0.2335 0.1296 3704TIP3 H165735 3.211 10.318 11.533 1.3222 -0.8723 -1.6523 3704TIP3 H265736 3.178 10.233 11.412 -2.5276 -0.9682 -0.6579 3705TIP3 OH265737 9.318 1.774 8.299 0.2381 0.0136 -0.0036 3705TIP3 H165738 9.312 1.867 8.276 -2.8575 0.3426 1.6311 3705TIP3 H265739 9.246 1.733 8.251 0.1805 -1.1210 1.0211 3706TIP3 OH265740 2.919 9.813 9.136 0.3251 0.2033 -0.1328 3706TIP3 H165741 2.972 9.836 9.212 0.3449 -0.3280 0.0194 3706TIP3 H265742 2.839 9.776 9.173 -0.2799 1.2482 -0.3562 3707TIP3 OH265743 1.778 2.679 10.036 -0.0109 0.0137 -0.4030 3707TIP3 H165744 1.799 2.670 10.129 2.6081 0.1493 -0.9210 3707TIP3 H265745 1.690 2.643 10.028 -0.1470 -0.3525 2.0546 3708TIP3 OH265746 2.185 5.392 14.085 -0.0093 -0.2623 -0.1164 3708TIP3 H165747 2.184 5.304 14.049 1.6738 -0.9966 1.4521 3708TIP3 H265748 2.215 5.448 14.014 -0.0323 -1.1122 -0.7999 3709TIP3 OH265749 0.615 3.477 12.237 -0.0793 -0.1518 -0.1179 3709TIP3 H165750 0.668 3.546 12.276 -0.2439 1.5850 -2.7061 3709TIP3 H265751 0.677 3.425 12.186 -0.1336 -1.2929 0.9380 3710TIP3 OH265752 1.054 5.160 10.721 0.3844 0.0606 -0.1155 3710TIP3 H165753 0.958 5.161 10.718 0.3333 -0.0391 1.0900 3710TIP3 H265754 1.075 5.137 10.811 1.5550 0.7086 -0.2026 3711TIP3 OH265755 4.873 6.642 12.641 0.4425 -0.6243 -0.1997 3711TIP3 H165756 4.840 6.582 12.707 1.9313 -0.8200 0.4072 3711TIP3 H265757 4.969 6.637 12.649 0.6279 1.0805 -0.7896 3712TIP3 OH265758 5.522 7.126 13.109 0.4556 -0.5763 -0.2971 3712TIP3 H165759 5.613 7.106 13.089 0.6312 -1.5218 1.2889 3712TIP3 H265760 5.474 7.049 13.077 0.5052 -1.1482 0.9497 3713TIP3 OH265761 8.474 6.327 9.554 0.1110 -0.2671 0.7495 3713TIP3 H165762 8.408 6.279 9.504 2.1552 -1.5426 -0.8792 3713TIP3 H265763 8.501 6.397 9.495 0.0929 0.3875 1.5019 3714TIP3 OH265764 5.371 9.141 11.888 0.0501 -0.4603 0.2289 3714TIP3 H165765 5.421 9.104 11.815 0.1260 -1.2255 0.6597 3714TIP3 H265766 5.280 9.141 11.856 0.2648 0.6723 -0.4456 3715TIP3 OH265767 3.780 8.483 13.003 0.6024 0.0175 0.4086 3715TIP3 H165768 3.785 8.475 13.098 1.4101 -2.0830 0.2380 3715TIP3 H265769 3.862 8.526 12.978 0.0994 1.1811 0.6778 3716TIP3 OH265770 7.524 4.672 10.281 -0.2010 0.1495 0.1672 3716TIP3 H165771 7.435 4.680 10.313 -0.6700 0.6102 -1.1905 3716TIP3 H265772 7.534 4.580 10.257 -0.5092 0.2124 -0.2102 3717TIP3 OH265773 1.669 4.876 9.137 -0.3996 -0.1325 0.4398 3717TIP3 H165774 1.760 4.856 9.160 0.1941 -0.7433 -2.1349 3717TIP3 H265775 1.675 4.918 9.052 -2.5000 0.8200 0.7066 3718TIP3 OH265776 6.447 3.679 9.811 -0.3109 0.2057 -0.0352 3718TIP3 H165777 6.525 3.700 9.862 -0.6592 0.0529 0.5709 3718TIP3 H265778 6.418 3.762 9.775 0.4638 0.1804 -0.7557 3719TIP3 OH265779 4.525 0.684 7.729 -0.2575 -0.4076 0.3598 3719TIP3 H165780 4.602 0.681 7.787 0.3946 -1.4352 -0.5130 3719TIP3 H265781 4.552 0.741 7.657 0.0184 -1.4482 -0.3766 3720TIP3 OH265782 5.098 1.940 11.724 -0.1767 0.0732 -0.6603 3720TIP3 H165783 5.061 1.965 11.640 -0.1481 -0.2204 -0.7605 3720TIP3 H265784 5.113 1.846 11.718 -0.0840 0.0644 -0.3626 3721TIP3 OH265785 10.730 1.580 11.871 -0.2001 0.2577 -0.0864 3721TIP3 H165786 10.774 1.634 11.938 0.1150 -0.3516 0.2022 3721TIP3 H265787 10.784 1.502 11.864 -0.3755 0.2010 -0.8793 3722TIP3 OH265788 7.558 5.496 11.745 -0.0567 -0.0811 -0.5802 3722TIP3 H165789 7.500 5.428 11.778 0.0050 1.0624 2.1487 3722TIP3 H265790 7.501 5.571 11.729 0.2419 0.0745 -0.9445 3723TIP3 OH265791 2.896 10.343 9.330 -0.1003 -0.4961 -0.3522 3723TIP3 H165792 2.929 10.405 9.266 0.2488 -0.1443 0.1621 3723TIP3 H265793 2.804 10.366 9.342 0.4470 1.0952 1.1565 3724TIP3 OH265794 11.000 0.723 9.512 -0.6118 -0.6042 0.3210 3724TIP3 H165795 10.947 0.802 9.506 -0.8298 -0.7590 0.1800 3724TIP3 H265796 10.938 0.652 9.500 -0.4559 -0.8062 0.6777 3725TIP3 OH265797 6.035 11.247 13.144 -0.0285 -0.1189 0.1507 3725TIP3 H165798 6.033 11.206 13.057 -0.2712 -1.2330 0.6669 3725TIP3 H265799 5.994 11.333 13.131 -1.0777 -0.7167 -0.6156 3726TIP3 OH265800 4.204 6.922 6.567 0.0437 0.2888 -0.1031 3726TIP3 H165801 4.111 6.942 6.559 -0.1164 -0.0975 0.7525 3726TIP3 H265802 4.207 6.830 6.593 0.5898 0.8157 1.8130 3727TIP3 OH265803 2.225 1.338 11.883 0.1328 -0.0265 0.9332 3727TIP3 H165804 2.294 1.271 11.887 -1.6498 -2.1764 -1.4780 3727TIP3 H265805 2.175 1.326 11.964 0.7940 -0.4929 1.2796 3728TIP3 OH265806 6.781 0.861 10.705 -0.5224 -0.3497 -0.1596 3728TIP3 H165807 6.795 0.864 10.800 0.8003 -0.0173 -0.3498 3728TIP3 H265808 6.748 0.948 10.683 -0.2198 -0.2228 -0.1023 3729TIP3 OH265809 7.779 3.753 13.205 -0.6857 -0.2390 -0.3165 3729TIP3 H165810 7.855 3.697 13.191 -0.3997 0.4477 -1.7681 3729TIP3 H265811 7.728 3.745 13.124 0.3588 3.0224 -1.4379 3730TIP3 OH265812 1.828 0.220 13.595 -0.3638 -0.4949 0.4716 3730TIP3 H165813 1.844 0.127 13.611 -0.4864 -0.5006 0.5659 3730TIP3 H265814 1.804 0.225 13.503 -0.0982 -0.5236 0.4013 3731TIP3 OH265815 2.504 1.054 11.542 -0.0994 -0.2126 -0.3227 3731TIP3 H165816 2.422 1.096 11.569 -0.4941 -0.5213 -0.9904 3731TIP3 H265817 2.525 0.994 11.613 -0.7521 -0.5225 -0.3764 3732TIP3 OH265818 0.862 6.680 11.132 0.1811 0.2878 -0.2282 3732TIP3 H165819 0.942 6.652 11.088 -0.4362 -1.3990 -0.3460 3732TIP3 H265820 0.872 6.774 11.143 2.3265 0.0647 0.0731 3733TIP3 OH265821 2.973 5.422 11.150 -0.0236 0.1642 -0.2184 3733TIP3 H165822 2.910 5.360 11.186 0.8464 -0.0492 0.9714 3733TIP3 H265823 3.049 5.416 11.207 0.2847 1.9602 -0.3665 3734TIP3 OH265824 7.392 6.698 13.035 0.0224 -0.5943 -0.6623 3734TIP3 H165825 7.317 6.696 12.976 -0.3654 -1.9407 -0.1722 3734TIP3 H265826 7.357 6.725 13.119 -0.0592 -1.8670 -0.2714 3735TIP3 OH265827 2.024 4.042 9.932 -0.5576 0.0693 -0.1008 3735TIP3 H165828 2.062 3.984 9.865 0.1091 0.3949 -0.0153 3735TIP3 H265829 2.077 4.121 9.928 -0.7636 0.2469 0.5398 3736TIP3 OH265830 1.468 3.950 8.224 0.5101 0.8919 0.4140 3736TIP3 H165831 1.388 3.930 8.175 -0.5508 2.1242 1.5578 3736TIP3 H265832 1.508 4.022 8.176 1.4342 -0.2617 -0.6309 3737TIP3 OH265833 5.899 6.991 7.728 0.1863 -0.0504 0.4249 3737TIP3 H165834 5.897 7.025 7.817 -0.5243 0.4402 0.2309 3737TIP3 H265835 5.938 6.904 7.736 0.7276 0.2436 1.1185 3738TIP3 OH265836 3.582 7.866 14.068 -0.2203 -0.2556 -0.2254 3738TIP3 H165837 3.548 7.941 14.117 -0.6080 -0.1465 -0.6519 3738TIP3 H265838 3.662 7.841 14.114 -1.3128 -1.0567 1.3322 3739TIP3 OH265839 9.858 6.552 12.705 0.1143 -0.4604 -0.4534 3739TIP3 H165840 9.931 6.545 12.643 -1.2481 -1.6321 -2.0088 3739TIP3 H265841 9.785 6.585 12.653 -0.5943 0.3639 0.9862 3740TIP3 OH265842 8.104 8.969 8.811 0.5284 0.1227 -0.2826 3740TIP3 H165843 8.043 8.972 8.884 -0.2617 0.4014 -0.9289 3740TIP3 H265844 8.070 9.035 8.750 0.9704 -0.3400 -1.0390 3741TIP3 OH265845 11.046 10.601 9.473 -0.4625 0.0656 0.1260 3741TIP3 H165846 10.991 10.680 9.469 1.7136 1.6263 -1.2277 3741TIP3 H265847 11.010 10.544 9.405 -2.5926 -0.5810 1.6742 3742TIP3 OH265848 5.559 3.984 14.834 0.5922 0.6477 -0.1475 3742TIP3 H165849 5.564 4.074 14.867 0.5101 0.6076 -0.0284 3742TIP3 H265850 5.644 3.946 14.858 0.6857 0.7371 -0.3274 3743TIP3 OH265851 4.928 7.695 10.321 -0.6137 0.2931 -0.5280 3743TIP3 H165852 5.007 7.701 10.374 -0.7130 -1.8711 -0.0282 3743TIP3 H265853 4.883 7.778 10.334 1.7176 1.7561 -1.1310 3744TIP3 OH265854 2.568 7.738 11.414 0.1196 -0.5981 -0.2848 3744TIP3 H165855 2.480 7.772 11.398 -0.6904 -2.3780 0.0827 3744TIP3 H265856 2.622 7.815 11.428 -1.6102 0.5094 0.6240 3745TIP3 OH265857 6.622 4.617 10.081 0.1760 -0.2818 0.5611 3745TIP3 H165858 6.557 4.557 10.117 -0.4963 1.2260 1.9796 3745TIP3 H265859 6.580 4.702 10.084 2.5055 0.9385 2.4306 3746TIP3 OH265860 2.583 8.887 11.655 -0.3437 -0.1540 0.1760 3746TIP3 H165861 2.617 8.976 11.656 3.2574 -1.3731 -0.8092 3746TIP3 H265862 2.602 8.853 11.743 4.3081 -1.7589 -1.1485 3747TIP3 OH265863 2.546 4.067 8.734 -0.0874 0.6867 0.4385 3747TIP3 H165864 2.588 4.083 8.819 -0.4323 1.4824 0.4648 3747TIP3 H265865 2.619 4.052 8.674 0.1615 0.1607 0.8584 3748TIP3 OH265866 0.416 7.159 11.087 -0.0447 1.1079 -0.2062 3748TIP3 H165867 0.497 7.171 11.137 0.1104 -0.0928 -0.1553 3748TIP3 H265868 0.445 7.131 11.001 -0.4171 -1.8429 0.5299 3749TIP3 OH265869 9.471 1.991 8.015 0.2035 -0.0934 0.6311 3749TIP3 H165870 9.512 2.078 8.016 -0.4889 0.2383 1.9653 3749TIP3 H265871 9.387 2.003 8.059 -0.2614 -1.2875 0.1201 3750TIP3 OH265872 7.296 10.140 12.376 0.2873 0.1049 0.0629 3750TIP3 H165873 7.261 10.146 12.287 -0.2377 0.6351 0.2954 3750TIP3 H265874 7.354 10.063 12.374 -0.4571 -0.4556 -0.4777 3751TIP3 OH265875 0.171 6.421 13.882 -0.4787 -0.4223 0.3493 3751TIP3 H165876 0.200 6.477 13.954 0.0093 0.3668 -0.4531 3751TIP3 H265877 0.238 6.354 13.875 0.8239 0.9526 -0.9931 3752TIP3 OH265878 9.714 5.806 10.212 0.1135 0.6031 0.0967 3752TIP3 H165879 9.727 5.869 10.141 1.0037 0.1621 -0.1445 3752TIP3 H265880 9.701 5.722 10.167 1.3750 0.1969 0.4356 3753TIP3 OH265881 10.378 7.739 7.824 -0.3407 -0.2374 0.3367 3753TIP3 H165882 10.382 7.679 7.899 2.0681 -0.6560 -0.0325 3753TIP3 H265883 10.293 7.783 7.832 -1.3592 -2.3104 1.6946 3754TIP3 OH265884 9.606 10.946 9.359 0.0567 1.0480 -0.1596 3754TIP3 H165885 9.668 11.001 9.313 -0.1806 0.7000 -0.9015 3754TIP3 H265886 9.660 10.885 9.409 0.3933 3.1625 2.2832 3755TIP3 OH265887 6.212 11.468 10.838 0.2575 0.4627 -0.1562 3755TIP3 H165888 6.282 11.534 10.839 0.2909 0.4759 1.9332 3755TIP3 H265889 6.247 11.396 10.890 -0.0807 -0.9351 -1.7661 3756TIP3 OH265890 0.905 3.205 13.741 0.3827 -0.1656 0.0866 3756TIP3 H165891 0.980 3.146 13.729 0.1486 -0.7005 1.0845 3756TIP3 H265892 0.930 3.262 13.813 0.5275 0.8456 -0.7506 3757TIP3 OH265893 4.384 6.955 8.308 -0.3564 0.2054 -0.2008 3757TIP3 H165894 4.437 6.876 8.318 0.2065 0.5991 -0.0317 3757TIP3 H265895 4.432 7.022 8.356 -0.7950 0.6684 -0.4045 3758TIP3 OH265896 3.124 3.584 13.103 0.3318 -0.1451 -0.1025 3758TIP3 H165897 3.099 3.546 13.187 -0.7957 -0.9479 -0.7778 3758TIP3 H265898 3.078 3.669 13.101 -3.4070 -1.9698 -1.7094 3759TIP3 OH265899 7.219 9.838 8.713 0.0690 -0.5272 0.5514 3759TIP3 H165900 7.229 9.747 8.687 0.3924 -0.6794 1.1861 3759TIP3 H265901 7.299 9.858 8.761 -0.0293 0.0719 0.4726 3760TIP3 OH265902 9.736 0.378 8.747 -0.2455 -0.2165 -0.4599 3760TIP3 H165903 9.683 0.347 8.673 0.2778 1.3533 -1.5609 3760TIP3 H265904 9.754 0.470 8.726 1.1824 -0.1416 0.8995 3761TIP3 OH265905 10.909 10.876 10.594 -0.3191 -0.0685 0.3132 3761TIP3 H165906 10.848 10.906 10.662 0.6248 -0.3071 1.2793 3761TIP3 H265907 10.924 10.953 10.540 -1.3620 0.0309 0.1344 3762TIP3 OH265908 10.817 8.003 10.773 0.4663 0.2578 0.5233 3762TIP3 H165909 10.823 8.089 10.732 -1.4022 0.6070 0.9292 3762TIP3 H265910 10.758 8.015 10.847 -0.1181 -1.4580 0.3795 3763TIP3 OH265911 4.382 4.118 11.240 0.2065 -0.4276 -0.3204 3763TIP3 H165912 4.369 4.212 11.249 -0.1857 -0.5634 0.6920 3763TIP3 H265913 4.294 4.081 11.239 0.3640 -0.8156 -0.3072 3764TIP3 OH265914 7.868 10.579 9.715 -0.0061 0.0181 0.2580 3764TIP3 H165915 7.931 10.585 9.643 -1.4804 -0.2414 -1.0867 3764TIP3 H265916 7.784 10.566 9.673 -0.9204 -0.1489 2.0458 3765TIP3 OH265917 10.370 2.443 10.688 0.2620 0.0800 0.1092 3765TIP3 H165918 10.455 2.472 10.720 -0.3095 0.4530 1.3522 3765TIP3 H265919 10.308 2.507 10.722 -0.5598 -0.3792 -0.4844 3766TIP3 OH265920 10.562 2.077 13.555 0.3755 -0.0511 -0.1174 3766TIP3 H165921 10.622 2.024 13.503 0.5801 0.7420 -0.7152 3766TIP3 H265922 10.477 2.036 13.544 0.1229 0.8881 -2.2767 3767TIP3 OH265923 5.422 5.808 13.134 -0.2458 -0.4490 0.3525 3767TIP3 H165924 5.387 5.836 13.218 0.4209 -0.7913 0.7590 3767TIP3 H265925 5.386 5.720 13.121 0.2742 -0.7138 0.6660 3768TIP3 OH265926 7.780 5.646 5.643 0.2220 0.8832 0.0399 3768TIP3 H165927 7.769 5.739 5.660 -0.3982 0.7768 0.2853 3768TIP3 H265928 7.721 5.628 5.569 -0.4302 0.5072 0.6295 3769TIP3 OH265929 8.614 10.291 12.371 0.1507 0.0570 -0.0188 3769TIP3 H165930 8.594 10.371 12.323 0.1892 0.3243 0.4000 3769TIP3 H265931 8.613 10.317 12.463 -0.1315 -0.4898 0.1414 3770TIP3 OH265932 7.729 5.862 10.007 0.0580 -0.1266 0.1296 3770TIP3 H165933 7.794 5.804 9.967 -1.2707 -0.3891 -1.7753 3770TIP3 H265934 7.745 5.947 9.965 -0.7464 -0.1681 -0.2713 3771TIP3 OH265935 8.889 3.486 12.807 0.7261 -0.1834 0.5380 3771TIP3 H165936 8.909 3.508 12.897 -0.9077 0.2447 0.8320 3771TIP3 H265937 8.805 3.439 12.812 0.8437 -0.5722 -0.7120 3772TIP3 OH265938 4.831 0.024 8.140 -0.2359 -0.3689 -0.5169 3772TIP3 H165939 4.743 -0.008 8.158 0.1826 -0.5475 1.4501 3772TIP3 H265940 4.850 0.083 8.213 0.7938 0.6869 -1.6037 3773TIP3 OH265941 8.592 6.275 13.896 0.0875 0.3395 -0.2694 3773TIP3 H165942 8.671 6.246 13.851 0.8933 1.2674 0.4810 3773TIP3 H265943 8.524 6.274 13.830 0.4642 -1.5514 -0.6732 3774TIP3 OH265944 0.560 8.536 8.975 -0.1807 -0.4942 -0.2123 3774TIP3 H165945 0.581 8.471 8.909 0.2885 0.5325 -1.1073 3774TIP3 H265946 0.502 8.598 8.931 1.0175 0.8209 -0.0458 3775TIP3 OH265947 6.441 5.097 10.995 -0.3437 -0.2405 0.0886 3775TIP3 H165948 6.535 5.077 10.990 -0.5581 -1.4507 0.5535 3775TIP3 H265949 6.405 5.027 11.049 -1.5436 0.1392 -0.1983 3776TIP3 OH265950 1.316 0.879 12.480 0.3289 0.0637 0.1490 3776TIP3 H165951 1.235 0.897 12.432 -0.2096 -0.6027 0.7866 3776TIP3 H265952 1.293 0.809 12.541 1.3699 -0.0823 0.3954 3777TIP3 OH265953 9.147 9.913 11.334 0.6820 0.0186 0.5008 3777TIP3 H165954 9.075 9.976 11.346 1.4891 0.6095 2.6781 3777TIP3 H265955 9.103 9.832 11.309 -0.3853 1.3708 -2.6192 3778TIP3 OH265956 0.431 7.703 11.637 -0.4858 0.2852 0.1298 3778TIP3 H165957 0.483 7.694 11.717 -1.7414 0.3809 0.9944 3778TIP3 H265958 0.480 7.655 11.571 -0.1966 -1.1622 1.3367 3779TIP3 OH265959 6.946 4.998 7.658 0.2161 0.7982 0.1457 3779TIP3 H165960 7.028 5.046 7.655 1.0834 -0.6259 0.4636 3779TIP3 H265961 6.971 4.907 7.645 -1.5282 0.5422 -2.0796 3780TIP3 OH265962 3.722 1.894 15.092 -0.4760 -0.0362 0.1843 3780TIP3 H165963 3.703 1.910 15.000 -2.6052 0.1621 0.6033 3780TIP3 H265964 3.658 1.828 15.119 1.0241 -1.1569 1.2026 3781TIP3 OH265965 9.392 6.252 13.157 -0.1963 0.7705 0.5502 3781TIP3 H165966 9.363 6.194 13.228 -0.7780 -2.4698 -2.1039 3781TIP3 H265967 9.485 6.267 13.175 -0.2832 -0.1146 1.8743 3782TIP3 OH265968 4.721 4.379 8.484 -0.4871 0.0770 0.3684 3782TIP3 H165969 4.625 4.375 8.490 -0.3554 -1.1042 3.3842 3782TIP3 H265970 4.744 4.462 8.527 -0.1429 0.8663 -1.2620 3783TIP3 OH265971 7.416 8.600 10.736 -0.2924 0.1561 -0.9639 3783TIP3 H165972 7.349 8.568 10.675 -0.9073 -0.3334 -0.0574 3783TIP3 H265973 7.471 8.523 10.752 -0.0047 0.3399 -1.0657 3784TIP3 OH265974 6.584 4.568 11.236 -0.5309 0.8217 -0.2939 3784TIP3 H165975 6.601 4.648 11.186 -0.2238 0.6634 -0.4482 3784TIP3 H265976 6.671 4.537 11.261 -0.6732 0.7686 0.1325 3785TIP3 OH265977 1.201 4.045 7.764 0.1431 -0.6777 1.1418 3785TIP3 H165978 1.254 3.967 7.783 0.0745 -0.8213 0.7516 3785TIP3 H265979 1.113 4.010 7.747 0.2913 -0.5941 0.1692 3786TIP3 OH265980 11.430 11.289 10.058 -0.3767 0.2047 -0.0308 3786TIP3 H165981 11.396 11.347 9.989 -0.3105 0.4983 0.1830 3786TIP3 H265982 11.506 11.247 10.018 -3.6765 -4.3572 -2.4242 3787TIP3 OH265983 2.731 1.740 12.843 0.0019 -0.4974 0.0138 3787TIP3 H165984 2.713 1.695 12.926 1.2799 -0.4492 0.3363 3787TIP3 H265985 2.823 1.723 12.825 -0.4393 -1.1809 -1.8347 3788TIP3 OH265986 6.653 3.615 11.707 -0.3362 -0.2710 0.0416 3788TIP3 H165987 6.582 3.642 11.649 -1.6132 -2.4234 0.4890 3788TIP3 H265988 6.716 3.572 11.648 -0.6677 -0.6685 -0.0292 3789TIP3 OH265989 1.661 2.612 12.215 -0.3450 0.1178 0.6923 3789TIP3 H165990 1.637 2.612 12.307 -0.9103 -0.3663 0.5557 3789TIP3 H265991 1.602 2.547 12.175 -0.4775 0.7086 -0.0997 3790TIP3 OH265992 9.270 8.752 8.607 -0.0604 0.1634 -0.3970 3790TIP3 H165993 9.276 8.844 8.633 -0.9704 0.2324 -0.3914 3790TIP3 H265994 9.281 8.753 8.512 2.4074 0.0023 -0.1665 3791TIP3 OH265995 9.891 5.036 9.101 -0.0852 -0.2933 -0.0680 3791TIP3 H165996 9.895 4.944 9.126 -0.2046 -0.4253 -0.5273 3791TIP3 H265997 9.904 5.036 9.006 -1.5425 0.0334 -0.2978 3792TIP3 OH265998 2.281 6.748 11.286 0.0864 0.0417 -0.2191 3792TIP3 H165999 2.310 6.671 11.335 -0.1402 0.7491 1.0568 3792TIP3 H266000 2.263 6.715 11.198 -1.1388 -1.6165 0.5951 3793TIP3 OH266001 9.873 3.390 9.064 0.2854 -0.0920 0.0740 3793TIP3 H166002 9.907 3.369 9.151 0.2675 2.6597 0.8183 3793TIP3 H266003 9.793 3.338 9.056 0.4784 -0.6638 1.5339 3794TIP3 OH266004 8.469 1.644 8.101 0.3397 -0.2818 0.3426 3794TIP3 H166005 8.521 1.580 8.052 -0.4560 -0.2446 -0.5691 3794TIP3 H266006 8.498 1.633 8.192 0.7547 -1.4031 0.0929 3795TIP3 OH266007 7.489 10.907 13.636 0.3077 -0.1745 -0.0274 3795TIP3 H166008 7.398 10.931 13.621 0.7814 1.6053 -0.3379 3795TIP3 H266009 7.486 10.844 13.708 -1.0307 1.3857 1.3668 3796TIP3 OH266010 6.706 7.383 9.688 0.6101 0.2039 0.3024 3796TIP3 H166011 6.643 7.404 9.619 -0.6255 -0.1269 1.2919 3796TIP3 H266012 6.759 7.462 9.697 1.5593 -0.1125 -1.7702 3797TIP3 OH266013 8.712 4.763 13.204 -0.1909 0.2431 0.0792 3797TIP3 H166014 8.675 4.683 13.242 2.5603 -0.9474 0.5881 3797TIP3 H266015 8.639 4.805 13.160 -1.5695 -3.2541 -1.3788 3798TIP3 OH266016 4.446 5.212 12.516 0.4058 -0.5114 0.4190 3798TIP3 H166017 4.520 5.156 12.537 2.1679 1.9348 1.2018 3798TIP3 H266018 4.370 5.167 12.553 1.9478 -1.5474 2.5354 3799TIP3 OH266019 9.590 7.333 8.778 -0.1050 0.2391 -0.1104 3799TIP3 H166020 9.618 7.248 8.812 0.4483 0.0233 -1.0688 3799TIP3 H266021 9.671 7.376 8.751 -0.1479 1.9131 2.1243 3800TIP3 OH266022 2.440 9.865 10.895 -0.7334 -0.3463 0.2235 3800TIP3 H166023 2.454 9.882 10.802 -0.1421 -1.3909 0.1057 3800TIP3 H266024 2.356 9.905 10.914 0.4482 2.5216 -0.0404 3801TIP3 OH266025 5.913 6.742 10.941 -0.1081 -0.2571 -0.0606 3801TIP3 H166026 5.883 6.828 10.971 -0.8526 0.0162 -1.5133 3801TIP3 H266027 5.909 6.747 10.846 2.4143 -1.0042 -0.2893 3802TIP3 OH266028 1.873 3.863 14.058 0.0569 0.2284 0.2262 3802TIP3 H166029 1.881 3.958 14.067 2.3574 -0.0660 2.5440 3802TIP3 H266030 1.943 3.839 13.997 0.7117 -0.1163 1.0963 3803TIP3 OH266031 6.533 0.514 10.949 0.3438 0.1195 0.2569 3803TIP3 H166032 6.442 0.538 10.937 0.5308 0.2711 -1.0293 3803TIP3 H266033 6.577 0.595 10.973 0.4274 0.4311 -0.8916 3804TIP3 OH266034 9.524 9.715 12.695 0.5978 -0.5136 -0.4548 3804TIP3 H166035 9.512 9.622 12.713 1.1159 -0.8164 -1.6132 3804TIP3 H266036 9.449 9.739 12.640 -0.1019 0.0179 0.6945 3805TIP3 OH266037 10.154 1.451 10.992 -0.0634 -0.1484 -0.0780 3805TIP3 H166038 10.145 1.373 10.936 0.3819 0.0967 -0.5003 3805TIP3 H266039 10.067 1.464 11.029 0.1009 -1.4735 0.8472 3806TIP3 OH266040 9.039 1.328 8.620 0.7766 0.2417 -0.5179 3806TIP3 H166041 8.976 1.356 8.687 2.1096 3.5908 -0.4811 3806TIP3 H266042 9.120 1.314 8.668 1.2826 0.8035 -1.1989 3807TIP3 OH266043 3.185 6.023 11.411 0.1364 -0.1855 -0.1722 3807TIP3 H166044 3.185 6.033 11.316 1.2709 0.3815 -0.1400 3807TIP3 H266045 3.114 5.962 11.429 -3.0740 3.0165 -0.9708 3808TIP3 OH266046 2.506 1.846 9.930 0.0844 0.0029 -0.2411 3808TIP3 H166047 2.476 1.799 9.853 0.2716 4.3549 -3.3564 3808TIP3 H266048 2.429 1.850 9.987 -0.5657 -1.9028 -0.9141 3809TIP3 OH266049 3.571 8.672 10.170 -0.4873 -0.0832 -0.5155 3809TIP3 H166050 3.527 8.624 10.100 1.5691 -1.2669 -1.0680 3809TIP3 H266051 3.654 8.626 10.183 0.9241 2.4046 0.0249 3810TIP3 OH266052 7.246 0.623 10.336 -0.0071 0.2119 -0.2341 3810TIP3 H166053 7.247 0.713 10.370 0.3674 0.7882 -1.7249 3810TIP3 H266054 7.235 0.632 10.242 0.3432 -1.3085 -0.4561 3811TIP3 OH266055 1.949 11.168 10.673 0.0185 -0.1798 -0.2543 3811TIP3 H166056 1.990 11.114 10.741 1.0976 0.1421 -0.6271 3811TIP3 H266057 1.990 11.253 10.682 -0.6365 0.1814 -0.6087 3812TIP3 OH266058 10.810 3.617 12.376 0.0706 0.1459 -0.7028 3812TIP3 H166059 10.878 3.570 12.425 0.6041 -0.0666 -1.6222 3812TIP3 H266060 10.858 3.671 12.314 -0.5665 1.3212 -0.1998 3813TIP3 OH266061 7.746 10.048 9.416 -0.3737 0.0093 -0.4919 3813TIP3 H166062 7.704 10.112 9.474 -1.6161 -2.3852 1.4153 3813TIP3 H266063 7.679 10.027 9.352 -0.1082 0.2618 -0.8605 3814TIP3 OH266064 7.006 4.505 12.230 0.4392 0.6449 0.5348 3814TIP3 H166065 7.000 4.596 12.260 1.4047 0.8853 0.0372 3814TIP3 H266066 7.058 4.509 12.150 -0.5902 -0.1999 -0.2125 3815TIP3 OH266067 2.574 3.135 12.537 0.0462 0.0816 0.3934 3815TIP3 H166068 2.565 3.180 12.453 2.5956 -0.2463 -0.1468 3815TIP3 H266069 2.552 3.043 12.518 3.3159 -0.5837 -0.7106 3816TIP3 OH266070 7.757 5.519 10.043 0.3708 -0.4897 -0.0711 3816TIP3 H166071 7.699 5.552 10.111 1.9865 0.7720 0.7726 3816TIP3 H266072 7.795 5.439 10.079 0.2529 -0.5204 -0.0174 3817TIP3 OH266073 6.013 7.007 9.238 -0.2963 0.2783 1.0038 3817TIP3 H166074 5.999 6.940 9.305 -0.3182 -0.3937 0.3408 3817TIP3 H266075 5.933 7.007 9.186 0.2839 -0.2483 0.0819 3818TIP3 OH266076 5.732 4.317 13.818 0.2333 0.2011 0.8241 3818TIP3 H166077 5.667 4.277 13.876 0.1202 -0.8235 0.0248 3818TIP3 H266078 5.680 4.374 13.760 -0.0023 -0.7916 0.0373 3819TIP3 OH266079 7.022 3.532 12.841 0.1890 -0.3130 0.0453 3819TIP3 H166080 6.976 3.464 12.791 1.3712 -0.3267 -1.0832 3819TIP3 H266081 7.034 3.603 12.778 1.2600 -0.1136 0.4566 3820TIP3 OH266082 3.665 8.976 11.606 0.3381 0.2547 -0.1107 3820TIP3 H166083 3.576 8.998 11.577 0.5610 0.0614 -0.9608 3820TIP3 H266084 3.676 8.884 11.580 1.2624 0.6620 -1.2304 3821TIP3 OH266085 7.176 3.215 10.008 -0.1035 0.5983 0.3189 3821TIP3 H166086 7.150 3.289 10.064 -0.3926 0.3266 0.5494 3821TIP3 H266087 7.256 3.182 10.048 0.1389 0.9127 0.0978 3822TIP3 OH266088 10.223 7.700 12.528 -0.5936 0.0757 0.6344 3822TIP3 H166089 10.210 7.607 12.508 -0.5134 0.3592 -0.7787 3822TIP3 H266090 10.139 7.741 12.507 -0.4501 0.4126 0.7087 3823TIP3 OH266091 5.206 9.176 12.659 0.2617 0.3415 -0.3685 3823TIP3 H166092 5.208 9.257 12.609 0.0158 -0.8464 -2.4580 3823TIP3 H266093 5.183 9.202 12.748 -4.5655 2.1524 -1.8573 3824TIP3 OH266094 2.964 5.720 8.710 -0.1998 0.2643 -0.1897 3824TIP3 H166095 3.001 5.633 8.699 0.4425 0.6157 -0.9961 3824TIP3 H266096 3.038 5.779 8.695 0.3177 0.9550 3.9900 3825TIP3 OH266097 6.750 4.527 14.121 0.2548 -0.2697 0.7351 3825TIP3 H166098 6.687 4.598 14.111 1.1449 0.2836 -1.3471 3825TIP3 H266099 6.710 4.469 14.186 -0.6589 1.9069 2.2128 3826TIP3 OH266100 6.818 4.906 7.243 0.7339 0.0055 -0.1890 3826TIP3 H166101 6.889 4.911 7.179 0.2043 -1.1867 -0.9092 3826TIP3 H266102 6.765 4.832 7.214 -2.9244 2.9791 -1.8302 3827TIP3 OH266103 5.963 11.019 7.562 -0.3837 -0.1844 0.5824 3827TIP3 H166104 6.048 11.061 7.546 -1.0834 0.7544 -0.7638 3827TIP3 H266105 5.936 11.052 7.648 0.6785 -0.6292 1.1049 3828TIP3 OH266106 9.137 2.527 12.539 0.2365 -0.5067 -0.0601 3828TIP3 H166107 9.157 2.584 12.614 3.7349 -1.4342 -0.0870 3828TIP3 H266108 9.044 2.509 12.546 -0.6805 3.5837 1.0697 3829TIP3 OH266109 4.629 9.100 13.018 -0.6193 -0.4503 0.4124 3829TIP3 H166110 4.552 9.097 12.961 1.0559 -2.1931 -1.9789 3829TIP3 H266111 4.599 9.064 13.101 -1.9480 -3.4932 -1.1924 3830TIP3 OH266112 1.683 5.533 11.357 0.4009 0.0487 0.1795 3830TIP3 H166113 1.599 5.515 11.315 1.4094 1.7416 -2.8271 3830TIP3 H266114 1.736 5.456 11.338 0.9165 0.8857 -2.0189 3831TIP3 OH266115 7.039 9.547 13.285 0.4068 0.6666 0.2912 3831TIP3 H166116 7.074 9.552 13.374 1.9073 -0.9964 -0.1500 3831TIP3 H266117 7.107 9.586 13.231 1.0748 -1.3736 -0.4380 3832TIP3 OH266118 6.525 7.301 7.676 -0.4974 0.2012 -0.4647 3832TIP3 H166119 6.537 7.395 7.669 -2.0584 0.4075 -0.4957 3832TIP3 H266120 6.433 7.286 7.655 -0.5275 -1.2243 0.5665 3833TIP3 OH266121 2.494 3.546 12.224 0.0299 1.3626 0.3903 3833TIP3 H166122 2.533 3.631 12.204 -0.3603 1.8262 1.5254 3833TIP3 H266123 2.505 3.536 12.319 0.2808 0.0379 0.2435 3834TIP3 OH266124 11.279 3.855 14.013 0.9742 0.1774 0.3668 3834TIP3 H166125 11.329 3.779 13.982 -1.3081 -1.3453 0.1940 3834TIP3 H266126 11.242 3.894 13.934 0.3463 0.1510 0.6442 3835TIP3 OH266127 3.416 0.404 7.620 -0.3073 0.1569 0.2820 3835TIP3 H166128 3.411 0.499 7.629 -2.1637 0.1469 -0.1699 3835TIP3 H266129 3.481 0.389 7.552 -1.9944 1.2802 -1.6753 3836TIP3 OH266130 1.202 8.432 8.796 -0.6122 0.0571 0.4334 3836TIP3 H166131 1.109 8.417 8.812 -0.3622 -1.1394 0.8993 3836TIP3 H266132 1.229 8.356 8.744 -0.2815 1.3104 -1.3211 3837TIP3 OH266133 5.393 11.050 9.910 -0.2741 0.2358 0.5632 3837TIP3 H166134 5.426 11.093 9.989 -0.4824 0.2997 0.6166 3837TIP3 H266135 5.309 11.013 9.937 0.7190 -1.7974 1.0483 3838TIP3 OH266136 1.289 0.818 13.719 -0.6936 -0.7547 -0.3596 3838TIP3 H166137 1.310 0.725 13.710 0.9380 -0.4303 -0.1184 3838TIP3 H266138 1.323 0.842 13.805 -1.2397 0.0480 -0.3589 3839TIP3 OH266139 4.239 8.662 11.187 -0.1414 -0.0015 -0.4361 3839TIP3 H166140 4.280 8.745 11.164 2.2523 0.2849 3.8802 3839TIP3 H266141 4.302 8.596 11.161 -0.1468 -0.1210 -0.1497 3840TIP3 OH266142 3.204 8.072 12.657 0.2774 0.3808 0.6743 3840TIP3 H166143 3.238 8.160 12.646 0.7256 0.0868 -0.5045 3840TIP3 H266144 3.152 8.056 12.577 0.1610 -0.3945 0.8920 3841TIP3 OH266145 10.527 3.201 13.281 0.4597 0.1937 -0.4282 3841TIP3 H166146 10.613 3.159 13.272 0.8936 0.9501 0.0714 3841TIP3 H266147 10.500 3.219 13.192 -0.1463 -1.9179 -0.7252 3842TIP3 OH266148 3.392 10.176 11.834 -0.0860 0.2771 -0.1853 3842TIP3 H166149 3.370 10.128 11.754 -1.7519 -1.0988 1.0227 3842TIP3 H266150 3.485 10.159 11.847 0.9609 2.6750 -3.1275 3843TIP3 OH266151 3.438 11.535 9.167 0.3420 -0.1297 0.0370 3843TIP3 H166152 3.436 11.626 9.196 -1.0633 -0.4503 1.0333 3843TIP3 H266153 3.520 11.501 9.203 1.3433 0.9547 -1.1247 3844TIP3 OH266154 1.832 10.070 8.595 -0.0929 -0.0852 0.7045 3844TIP3 H166155 1.770 10.140 8.577 1.6587 1.4876 0.4865 3844TIP3 H266156 1.797 9.994 8.550 0.8964 2.0746 -4.3444 3845TIP3 OH266157 6.079 4.844 8.931 -0.2464 0.3005 0.0996 3845TIP3 H166158 6.152 4.890 8.971 -0.8876 -0.1716 1.8989 3845TIP3 H266159 6.119 4.772 8.882 0.5215 -0.2507 1.4686 3846TIP3 OH266160 9.107 2.870 14.336 0.3360 -0.1664 0.1320 3846TIP3 H166161 9.129 2.876 14.243 1.0155 0.1063 0.3044 3846TIP3 H266162 9.098 2.777 14.352 -1.8371 -0.1633 -0.6557 3847TIP3 OH266163 2.240 11.098 9.572 0.2161 0.1490 0.4772 3847TIP3 H166164 2.277 11.036 9.510 -1.6127 -1.0299 0.5081 3847TIP3 H266165 2.274 11.183 9.543 0.9568 -0.5881 -0.9254 3848TIP3 OH266166 1.100 0.234 12.127 -0.5662 0.5857 0.2695 3848TIP3 H166167 1.020 0.262 12.084 -0.3399 0.0462 -0.5318 3848TIP3 H266168 1.077 0.227 12.220 -2.6097 -3.3210 -0.3039 3849TIP3 OH266169 0.565 5.323 10.601 0.5353 0.6095 -0.2156 3849TIP3 H166170 0.498 5.258 10.623 2.5762 -1.7545 -0.4778 3849TIP3 H266171 0.540 5.354 10.514 -0.9787 0.8780 0.2902 3850TIP3 OH266172 2.349 7.338 10.985 0.2987 0.5996 -0.0675 3850TIP3 H166173 2.364 7.305 10.896 1.9762 1.9742 -0.3603 3850TIP3 H266174 2.385 7.271 11.042 2.1603 1.0873 -0.5853 3851TIP3 OH266175 6.495 9.217 11.484 -0.3582 -0.3477 0.1097 3851TIP3 H166176 6.491 9.312 11.479 3.1484 0.1417 2.7193 3851TIP3 H266177 6.536 9.190 11.402 0.3029 0.6197 0.1013 3852TIP3 OH266178 1.980 1.746 14.039 0.2329 0.1862 0.1901 3852TIP3 H166179 1.997 1.655 14.062 -2.0127 -0.1956 0.5217 3852TIP3 H266180 2.063 1.777 14.002 0.2530 -2.7995 -2.6438 3853TIP3 OH266181 8.993 6.766 12.014 -0.2177 -0.1041 -0.0514 3853TIP3 H166182 9.080 6.730 12.001 0.9415 2.2570 0.6144 3853TIP3 H266183 8.969 6.803 11.929 -0.0121 0.3722 0.0976 3854TIP3 OH266184 1.431 8.517 8.202 -0.4782 -0.0741 0.3164 3854TIP3 H166185 1.430 8.562 8.286 -0.3275 -0.5308 0.5627 3854TIP3 H266186 1.344 8.533 8.165 0.0758 1.7265 -0.3045 3855TIP3 OH266187 2.967 6.669 8.331 0.4002 -0.6203 0.2643 3855TIP3 H166188 2.945 6.750 8.284 -0.2888 0.2830 2.0576 3855TIP3 H266189 3.011 6.699 8.410 0.8935 -2.0716 0.5613 3856TIP3 OH266190 8.348 7.588 8.120 -0.0190 -0.3807 0.1880 3856TIP3 H166191 8.440 7.614 8.116 0.1017 -0.7237 0.6874 3856TIP3 H266192 8.351 7.494 8.136 -0.4579 -0.3926 0.1911 3857TIP3 OH266193 9.155 1.698 9.761 -0.2653 0.2490 -0.1420 3857TIP3 H166194 9.238 1.676 9.718 0.0413 0.7003 0.2041 3857TIP3 H266195 9.154 1.645 9.840 0.8815 2.0017 1.1431 3858TIP3 OH266196 8.058 11.226 10.645 -0.6391 0.0618 0.1762 3858TIP3 H166197 8.111 11.300 10.614 -1.7859 0.8750 0.0959 3858TIP3 H266198 8.037 11.248 10.735 -3.2941 1.2553 -0.6378 3859TIP3 OH266199 10.236 1.497 9.890 0.0345 0.0662 0.0414 3859TIP3 H166200 10.141 1.499 9.888 0.0166 1.5442 0.7019 3859TIP3 H266201 10.260 1.422 9.836 -1.4828 -0.0410 -0.5352 3860TIP3 OH266202 4.626 10.439 13.527 -0.1047 -0.0293 0.7257 3860TIP3 H166203 4.703 10.398 13.567 0.9429 -1.0770 -2.1417 3860TIP3 H266204 4.554 10.418 13.588 1.4103 -1.2475 2.1946 3861TIP3 OH266205 2.509 8.146 11.097 -0.1973 -0.0680 -0.4593 3861TIP3 H166206 2.426 8.098 11.096 0.4311 -1.1900 -1.0822 3861TIP3 H266207 2.525 8.168 11.005 0.8894 -1.1486 -0.5497 3862TIP3 OH266208 9.836 2.946 8.352 0.3548 0.0378 0.2655 3862TIP3 H166209 9.826 2.859 8.390 0.8828 0.8300 2.3669 3862TIP3 H266210 9.922 2.975 8.381 0.2610 1.1923 -0.5492 3863TIP3 OH266211 11.387 1.237 14.590 0.1372 -0.0217 0.0594 3863TIP3 H166212 11.380 1.252 14.496 -1.6313 0.6070 0.2501 3863TIP3 H266213 11.475 1.200 14.602 1.1563 1.6346 -1.6030 3864TIP3 OH266214 8.109 7.839 14.411 0.1192 -0.1681 0.5178 3864TIP3 H166215 8.015 7.824 14.420 -0.2887 0.4255 -2.0320 3864TIP3 H266216 8.124 7.926 14.448 -0.6514 0.4098 -0.4834 3865TIP3 OH266217 2.137 9.822 12.272 0.0754 0.1188 0.5980 3865TIP3 H166218 2.045 9.849 12.268 0.0247 -0.1337 -0.0547 3865TIP3 H266219 2.135 9.742 12.324 0.0033 0.4286 1.0755 3866TIP3 OH266220 3.300 2.695 7.464 -0.3316 -0.7480 -0.0439 3866TIP3 H166221 3.255 2.618 7.501 -1.0775 -0.4943 -0.3939 3866TIP3 H266222 3.259 2.706 7.378 -0.1804 -0.0011 -0.0199 3867TIP3 OH266223 10.975 0.416 9.065 -0.0185 -0.0933 -0.5008 3867TIP3 H166224 10.954 0.330 9.028 -0.9121 -0.1802 0.1790 3867TIP3 H266225 10.986 0.400 9.158 -1.2762 0.6956 -0.1986 3868TIP3 OH266226 5.228 8.336 12.134 0.0417 0.1854 0.0295 3868TIP3 H166227 5.251 8.265 12.194 0.2201 -0.6377 -0.9974 3868TIP3 H266228 5.161 8.300 12.077 0.2091 0.7991 -0.5785 3869TIP3 OH266229 3.508 3.170 14.369 -0.1810 -0.0944 -0.1718 3869TIP3 H166230 3.518 3.187 14.276 -0.5230 -0.4308 -0.2706 3869TIP3 H266231 3.574 3.225 14.411 0.0848 -0.0688 -0.6225 3870TIP3 OH266232 10.566 11.479 8.898 0.1064 -0.1526 0.4579 3870TIP3 H166233 10.494 11.455 8.956 -0.5533 -1.0633 -0.6967 3870TIP3 H266234 10.550 11.430 8.818 0.7137 1.4376 -0.6923 3871TIP3 OH266235 10.494 11.297 14.546 0.2152 -0.1475 0.5334 3871TIP3 H166236 10.418 11.247 14.577 -0.3003 0.9868 1.1463 3871TIP3 H266237 10.541 11.322 14.625 1.0630 -0.5591 0.1770 3872TIP3 OH266238 10.043 8.176 8.935 -0.5396 -0.2664 0.2846 3872TIP3 H166239 10.130 8.153 8.903 -0.8615 1.6658 -2.2727 3872TIP3 H266240 9.985 8.107 8.901 -0.3756 -0.1149 -0.3033 3873TIP3 OH266241 4.470 8.105 8.529 -0.5671 -1.2391 -0.7221 3873TIP3 H166242 4.528 8.035 8.560 0.5206 -0.7648 -1.5790 3873TIP3 H266243 4.509 8.132 8.445 -0.4316 0.9739 -0.0119 3874TIP3 OH266244 2.933 4.150 10.389 0.1171 -0.0325 0.0916 3874TIP3 H166245 2.926 4.055 10.399 0.0999 -0.1482 -0.8934 3874TIP3 H266246 2.900 4.185 10.471 -2.7825 -0.8133 -0.6039 3875TIP3 OH266247 10.779 4.607 8.718 0.1386 0.0926 -0.5095 3875TIP3 H166248 10.771 4.542 8.788 -0.3072 0.7593 0.0717 3875TIP3 H266249 10.703 4.593 8.663 0.5732 -0.5396 -0.9637 3876TIP3 OH266250 5.355 1.600 11.553 -0.4106 0.0671 0.1909 3876TIP3 H166251 5.289 1.606 11.622 -1.5585 0.3119 -0.8939 3876TIP3 H266252 5.363 1.507 11.533 -1.7668 0.1548 -0.8915 3877TIP3 OH266253 6.318 2.286 12.573 0.4083 -0.0212 0.2438 3877TIP3 H166254 6.257 2.355 12.599 0.7816 -0.6473 3.2099 3877TIP3 H266255 6.298 2.214 12.633 3.6448 -0.4322 0.9821 3878TIP3 OH266256 9.062 7.635 8.492 0.3620 -0.2643 -0.1950 3878TIP3 H166257 9.026 7.557 8.534 -0.0234 -0.9231 -1.6858 3878TIP3 H266258 9.014 7.707 8.532 0.4758 -0.7933 0.9560 3879TIP3 OH266259 8.340 8.795 10.782 0.1621 0.1016 0.0002 3879TIP3 H166260 8.319 8.712 10.825 -2.0126 1.3121 1.4236 3879TIP3 H266261 8.322 8.862 10.848 4.1495 1.7043 -0.2301 3880TIP3 OH266262 5.843 3.948 6.285 -0.1172 -0.6906 -0.2434 3880TIP3 H166263 5.804 4.032 6.309 -0.5010 -0.7172 -0.7399 3880TIP3 H266264 5.789 3.883 6.330 0.2616 -0.6662 0.2468 3881TIP3 OH266265 7.935 11.569 12.433 0.4270 -0.2710 -0.1413 3881TIP3 H166266 7.990 11.502 12.475 0.6445 -1.5524 -2.3050 3881TIP3 H266267 7.851 11.526 12.419 -0.0870 0.5994 0.1867 3882TIP3 OH266268 6.976 5.167 10.191 -0.0742 -0.0785 0.3895 3882TIP3 H166269 6.904 5.228 10.206 -0.0649 0.1728 -0.5013 3882TIP3 H266270 7.034 5.179 10.266 -0.1793 0.8601 0.3356 3883TIP3 OH266271 4.120 5.463 11.199 -0.4027 -0.4775 0.1430 3883TIP3 H166272 4.036 5.493 11.233 -0.4410 -0.1216 -0.2574 3883TIP3 H266273 4.121 5.492 11.108 0.7238 0.7463 0.5062 3884TIP3 OH266274 4.644 5.619 13.889 0.1297 -0.7334 -0.3086 3884TIP3 H166275 4.592 5.690 13.852 0.7660 -0.4583 -0.7025 3884TIP3 H266276 4.651 5.640 13.982 1.0539 0.2244 -0.5617 3885TIP3 OH266277 7.914 10.361 10.844 -0.3871 0.7733 -0.5643 3885TIP3 H166278 7.912 10.455 10.865 2.5585 0.6829 0.5389 3885TIP3 H266279 7.955 10.320 10.920 -1.6434 -1.4721 -1.0072 3886TIP3 OH266280 6.192 8.812 14.384 -0.5951 -0.3353 0.7955 3886TIP3 H166281 6.117 8.756 14.362 -0.6231 -1.5708 3.6004 3886TIP3 H266282 6.154 8.899 14.394 -1.1314 -0.3941 -0.5210 3887TIP3 OH266283 9.958 10.651 10.029 -0.0472 0.0912 0.6058 3887TIP3 H166284 9.868 10.638 10.061 -0.4651 0.0995 -0.5334 3887TIP3 H266285 9.994 10.717 10.088 -0.9483 0.4459 0.7828 3888TIP3 OH266286 7.754 1.971 8.972 0.2580 0.2676 -0.5533 3888TIP3 H166287 7.810 2.041 9.005 -1.4510 0.8534 1.2645 3888TIP3 H266288 7.710 2.009 8.896 0.6147 0.5564 -0.6212 3889TIP3 OH266289 5.757 0.492 13.488 0.0525 0.3645 -0.2009 3889TIP3 H166290 5.672 0.526 13.515 -0.4518 0.4817 -1.7927 3889TIP3 H266291 5.817 0.565 13.504 -0.1219 0.2800 0.9385 3890TIP3 OH266292 5.963 6.814 11.766 0.1518 0.3066 0.2448 3890TIP3 H166293 5.924 6.889 11.720 0.2520 1.0895 1.4002 3890TIP3 H266294 6.046 6.848 11.800 -2.1555 1.5363 5.5736 3891TIP3 OH266295 8.129 2.055 8.272 -0.2777 -0.1357 0.6857 3891TIP3 H166296 8.188 1.995 8.226 -0.8100 0.7566 -1.2515 3891TIP3 H266297 8.041 2.028 8.245 -0.6558 0.0100 1.7242 3892TIP3 OH266298 7.573 0.850 12.353 -0.2559 -0.5650 0.2245 3892TIP3 H166299 7.530 0.851 12.438 -1.3074 -0.4261 -0.2877 3892TIP3 H266300 7.625 0.770 12.354 0.6415 0.0058 1.4084 3893TIP3 OH266301 5.120 2.147 12.556 -0.2467 0.5908 0.8403 3893TIP3 H166302 5.216 2.148 12.554 -0.1851 -1.4749 0.3780 3893TIP3 H266303 5.098 2.180 12.643 0.8416 1.8465 0.6685 3894TIP3 OH266304 9.367 1.747 13.707 -0.1434 0.1335 0.5177 3894TIP3 H166305 9.282 1.782 13.680 0.4142 0.2320 -1.2219 3894TIP3 H266306 9.384 1.675 13.647 1.2056 0.4120 0.5226 3895TIP3 OH266307 2.840 6.671 8.823 -0.0957 0.4224 0.1399 3895TIP3 H166308 2.870 6.762 8.827 -0.3214 0.5216 -0.2725 3895TIP3 H266309 2.917 6.619 8.844 1.1895 0.5615 -3.5223 3896TIP3 OH266310 9.004 3.080 7.206 -0.6678 -0.0865 -0.5110 3896TIP3 H166311 9.016 2.994 7.164 -1.7651 0.0331 -1.1146 3896TIP3 H266312 9.017 3.063 7.299 1.7372 -0.3784 -0.8346 3897TIP3 OH266313 2.292 4.596 9.777 0.0917 -0.4288 0.1116 3897TIP3 H166314 2.233 4.662 9.742 -0.1448 -0.2790 0.7679 3897TIP3 H266315 2.254 4.573 9.862 -0.1348 -1.8036 -0.3461 3898TIP3 OH266316 2.298 7.701 12.056 -0.4192 0.1319 0.3653 3898TIP3 H166317 2.242 7.769 12.018 -2.3244 -1.9264 -0.6978 3898TIP3 H266318 2.358 7.678 11.985 0.6544 1.0957 0.9312 3899TIP3 OH266319 7.829 6.104 7.965 0.4768 0.2665 0.3494 3899TIP3 H166320 7.864 6.127 8.051 1.1417 -0.1160 0.1909 3899TIP3 H266321 7.879 6.158 7.904 -0.3137 0.8832 0.2251 3900TIP3 OH266322 3.531 6.817 14.418 1.0259 0.2387 0.1921 3900TIP3 H166323 3.553 6.776 14.501 -2.3032 -1.2602 0.4825 3900TIP3 H266324 3.511 6.744 14.359 -0.8365 1.3087 -0.5939 3901TIP3 OH266325 0.048 3.797 11.508 0.3573 0.2299 0.1904 3901TIP3 H166326 -0.022 3.856 11.537 0.1448 0.6933 -1.1741 3901TIP3 H266327 0.119 3.856 11.482 0.6777 -0.1812 0.1248 3902TIP3 OH266328 6.962 8.609 10.030 0.5371 0.2377 0.2311 3902TIP3 H166329 7.041 8.589 9.980 -0.2563 -0.8525 -0.6449 3902TIP3 H266330 6.941 8.527 10.076 0.3165 0.7318 1.0377 3903TIP3 OH266331 5.073 8.986 13.494 -0.2703 -0.1237 -0.2082 3903TIP3 H166332 5.149 8.965 13.441 -1.4110 -0.2153 -1.8911 3903TIP3 H266333 5.084 9.078 13.516 0.2433 -0.0903 -0.5869 3904TIP3 OH266334 1.227 8.757 14.077 -0.0606 0.4692 0.1535 3904TIP3 H166335 1.172 8.679 14.089 -0.0692 0.6318 1.3078 3904TIP3 H266336 1.166 8.824 14.047 0.1940 -0.3027 -2.3297 3905TIP3 OH266337 6.947 3.565 11.938 -0.2579 -0.1619 0.4199 3905TIP3 H166338 6.885 3.635 11.958 0.1703 -0.2968 2.4243 3905TIP3 H266339 7.032 3.599 11.968 0.1909 -1.0019 0.1360 3906TIP3 OH266340 2.340 8.589 7.686 -0.4230 0.8151 -0.4990 3906TIP3 H166341 2.273 8.603 7.753 -0.4059 -2.2363 0.3175 3906TIP3 H266342 2.322 8.501 7.653 3.3710 -0.3663 0.0663 3907TIP3 OH266343 3.431 4.270 11.558 0.4398 0.3573 0.2449 3907TIP3 H166344 3.364 4.338 11.553 0.2173 0.0544 -2.3020 3907TIP3 H266345 3.501 4.300 11.499 1.4716 -0.4520 1.0139 3908TIP3 OH266346 7.105 2.445 12.270 0.3836 -0.7334 -0.4349 3908TIP3 H166347 7.158 2.521 12.245 -0.0918 -0.6847 -1.3083 3908TIP3 H266348 7.045 2.479 12.337 -0.3570 -0.1362 -1.3761 3909TIP3 OH266349 3.200 3.102 11.888 -0.4353 1.0139 0.5931 3909TIP3 H166350 3.260 3.174 11.909 -1.2685 1.6628 0.7754 3909TIP3 H266351 3.237 3.026 11.935 0.7559 1.1663 -0.0423 3910TIP3 OH266352 5.664 5.571 7.416 0.5396 -0.0282 -0.4948 3910TIP3 H166353 5.614 5.499 7.378 0.0102 0.3619 -0.5482 3910TIP3 H266354 5.607 5.647 7.407 1.3362 0.5197 -0.9750 3911TIP3 OH266355 6.256 2.400 8.231 -0.1200 0.2925 0.7567 3911TIP3 H166356 6.278 2.350 8.153 1.0968 0.4735 0.9601 3911TIP3 H266357 6.292 2.487 8.214 -0.5395 0.5532 1.1940 3912TIP3 OH266358 6.526 0.173 15.585 0.6248 -0.3818 0.1878 3912TIP3 H166359 6.522 0.099 15.525 0.3565 -0.8911 0.8195 3912TIP3 H266360 6.465 0.237 15.549 -0.0760 -0.9728 0.2914 3913TIP3 OH266361 3.979 2.494 8.347 0.5637 0.3486 -0.3256 3913TIP3 H166362 4.006 2.505 8.438 -2.6160 -0.5832 0.8590 3913TIP3 H266363 4.028 2.416 8.317 0.1326 -0.5724 1.2756 3914TIP3 OH266364 4.543 5.665 10.958 0.1741 0.5557 0.0649 3914TIP3 H166365 4.568 5.637 11.047 -1.7480 1.4455 0.9500 3914TIP3 H266366 4.566 5.591 10.902 1.9300 0.1799 1.2062 3915TIP3 OH266367 9.695 11.369 11.243 -0.0257 -0.3537 0.4244 3915TIP3 H166368 9.688 11.275 11.226 -0.5895 -0.3496 0.6297 3915TIP3 H266369 9.609 11.404 11.221 0.5286 0.3047 -0.7913 3916TIP3 OH266370 6.215 1.501 10.584 -0.6489 0.3353 -0.3563 3916TIP3 H166371 6.273 1.509 10.660 -0.0365 0.7818 -0.8549 3916TIP3 H266372 6.158 1.578 10.589 -0.3931 0.5361 -0.5256 3917TIP3 OH266373 7.105 8.864 7.735 0.8071 0.5086 0.6525 3917TIP3 H166374 7.177 8.822 7.688 -0.1492 1.0585 -1.4364 3917TIP3 H266375 7.056 8.910 7.667 -0.4621 1.6934 2.2813 3918TIP3 OH266376 4.360 1.039 8.928 0.4989 0.4649 0.0162 3918TIP3 H166377 4.361 1.067 8.837 1.0803 0.9708 0.1723 3918TIP3 H266378 4.409 1.107 8.975 0.6409 -0.0479 0.6281 3919TIP3 OH266379 4.087 10.603 11.656 0.0782 0.1644 -0.0239 3919TIP3 H166380 4.089 10.667 11.727 0.8462 0.1926 -0.0618 3919TIP3 H266381 4.155 10.632 11.596 0.4521 -0.6912 -0.0322 3920TIP3 OH266382 8.585 0.290 13.933 -0.1506 -0.0497 -0.3024 3920TIP3 H166383 8.666 0.338 13.917 0.9321 -1.3518 0.9594 3920TIP3 H266384 8.599 0.205 13.891 -1.1472 -0.0581 -0.6348 3921TIP3 OH266385 9.853 1.136 9.298 0.1802 0.6653 -0.0735 3921TIP3 H166386 9.911 1.105 9.229 1.5264 -1.4292 1.8738 3921TIP3 H266387 9.900 1.119 9.379 -2.0784 1.3432 1.4903 3922TIP3 OH266388 7.767 7.835 14.504 0.2250 0.1617 -0.4213 3922TIP3 H166389 7.683 7.865 14.469 0.3578 1.0621 -0.0119 3922TIP3 H266390 7.815 7.916 14.524 0.5260 -0.3186 0.9081 3923TIP3 OH266391 2.862 7.546 11.440 0.1335 -0.1551 0.0059 3923TIP3 H166392 2.786 7.566 11.385 0.6534 1.0879 -0.3105 3923TIP3 H266393 2.928 7.611 11.414 0.3677 0.5311 2.1557 3924TIP3 OH266394 6.236 6.588 12.037 0.4466 -0.1783 -0.0282 3924TIP3 H166395 6.201 6.523 12.098 0.6087 0.4604 0.7600 3924TIP3 H266396 6.322 6.553 12.011 0.5965 -0.2096 0.4986 3925TIP3 OH266397 7.578 9.515 7.205 -0.3617 -0.3735 0.0151 3925TIP3 H166398 7.540 9.427 7.204 0.1934 -0.6152 -0.1870 3925TIP3 H266399 7.502 9.574 7.210 -0.7334 -0.8622 0.2675 3926TIP3 OH266400 10.447 0.708 12.352 -0.4588 0.3703 0.0080 3926TIP3 H166401 10.443 0.683 12.444 -1.0390 0.8428 0.1184 3926TIP3 H266402 10.479 0.798 12.353 1.9521 -0.4016 -0.3968 3927TIP3 OH266403 10.008 4.632 14.269 -0.3263 0.1766 0.2472 3927TIP3 H166404 10.085 4.593 14.310 -0.2340 0.6235 0.4973 3927TIP3 H266405 9.976 4.564 14.209 0.1900 -0.0523 0.2294 3928TIP3 OH266406 9.347 4.338 7.057 -0.3078 0.3862 -0.0552 3928TIP3 H166407 9.438 4.338 7.087 0.2913 0.0579 -1.7523 3928TIP3 H266408 9.352 4.358 6.963 -1.9540 -0.0364 -0.2725 3929TIP3 OH266409 4.717 3.309 10.624 0.2126 0.4883 -0.0587 3929TIP3 H166410 4.623 3.300 10.608 -0.1941 0.5541 1.9827 3929TIP3 H266411 4.739 3.234 10.678 0.7587 1.7708 1.5860 3930TIP3 OH266412 6.447 4.705 10.359 0.4973 0.1568 -0.1885 3930TIP3 H166413 6.375 4.722 10.421 0.5082 -0.1327 -0.0915 3930TIP3 H266414 6.490 4.790 10.348 0.4302 0.2353 0.1231 3931TIP3 OH266415 6.442 0.737 10.428 0.7833 -0.7147 -0.1666 3931TIP3 H166416 6.430 0.685 10.508 0.3418 -0.0815 0.1915 3931TIP3 H266417 6.502 0.686 10.375 0.0820 -1.7648 0.0187 3932TIP3 OH266418 3.947 5.696 10.679 0.1485 0.0136 -0.0894 3932TIP3 H166419 3.907 5.761 10.621 0.8985 -0.1339 -0.7981 3932TIP3 H266420 3.877 5.635 10.700 -0.4325 0.7501 0.1405 3933TIP3 OH266421 0.383 7.917 11.037 -0.3060 -0.2293 -0.3092 3933TIP3 H166422 0.307 7.964 11.005 0.0306 -0.1966 -1.0854 3933TIP3 H266423 0.446 7.985 11.061 0.2141 -0.2541 -1.5136 3934TIP3 OH266424 6.012 6.998 11.217 0.0967 -0.5682 0.0449 3934TIP3 H166425 5.934 7.040 11.255 0.9218 0.6930 0.4290 3934TIP3 H266426 6.018 7.035 11.129 -0.0538 -1.1158 -0.2012 3935TIP3 OH266427 3.440 9.634 8.048 -0.6170 -0.3866 -0.3438 3935TIP3 H166428 3.430 9.676 8.134 -2.7059 -0.8227 -0.3061 3935TIP3 H266429 3.527 9.659 8.019 -0.6961 1.6195 0.9321 3936TIP3 OH266430 4.553 6.899 10.081 -0.4035 0.2508 0.0120 3936TIP3 H166431 4.608 6.856 10.016 -0.7051 -0.0368 -0.0510 3936TIP3 H266432 4.609 6.968 10.117 0.0625 -0.1649 0.0868 3937TIP3 OH266433 1.015 3.262 11.885 0.1618 0.1040 -0.0526 3937TIP3 H166434 1.009 3.257 11.980 -0.0636 1.5736 0.0233 3937TIP3 H266435 0.976 3.346 11.862 -1.5794 -1.0505 -1.6324 3938TIP3 OH266436 7.083 7.538 9.474 0.3473 0.0259 0.2604 3938TIP3 H166437 7.176 7.525 9.492 0.0392 -1.6956 0.7487 3938TIP3 H266438 7.040 7.525 9.559 -0.2676 2.0092 0.2993 3939TIP3 OH266439 6.115 0.773 9.419 -0.2885 0.0483 -0.0738 3939TIP3 H166440 6.178 0.717 9.464 0.1596 -1.3302 -2.2427 3939TIP3 H266441 6.161 0.857 9.408 0.7678 -0.5933 -0.6693 3940TIP3 OH266442 3.250 1.810 9.024 -0.1951 0.1929 0.5811 3940TIP3 H166443 3.218 1.779 8.939 1.0516 -0.3598 0.2816 3940TIP3 H266444 3.343 1.787 9.024 -0.0422 0.7198 1.8621 3941TIP3 OH266445 10.006 8.128 7.624 -0.2957 0.0495 -0.1762 3941TIP3 H166446 9.929 8.181 7.646 -0.0898 -0.4173 1.9074 3941TIP3 H266447 10.045 8.172 7.549 -1.2920 1.6574 0.1994 3942TIP3 OH266448 5.450 5.133 8.950 -0.0680 -0.3531 -0.2003 3942TIP3 H166449 5.496 5.160 8.870 -0.4465 0.6352 -0.0899 3942TIP3 H266450 5.421 5.044 8.931 0.2771 -0.3113 -0.9778 3943TIP3 OH266451 4.706 7.177 11.331 -0.3959 -0.3299 -0.4647 3943TIP3 H166452 4.669 7.121 11.262 -0.0087 -0.4114 -0.6058 3943TIP3 H266453 4.629 7.214 11.375 -0.6490 -0.1542 -1.0421 3944TIP3 OH266454 10.045 2.896 14.628 -0.5898 -0.1642 -0.2336 3944TIP3 H166455 10.020 2.982 14.593 -1.1285 0.2991 1.1941 3944TIP3 H266456 9.992 2.834 14.578 -0.2875 0.3371 -1.2000 3945TIP3 OH266457 5.157 5.309 13.088 0.2515 -0.0302 -0.4324 3945TIP3 H166458 5.230 5.272 13.038 0.7544 -2.2653 1.7704 3945TIP3 H266459 5.131 5.240 13.149 -3.2172 0.9674 -0.5311 3946TIP3 OH266460 5.336 7.826 14.056 -0.2903 0.0757 0.4311 3946TIP3 H166461 5.380 7.785 14.130 0.9961 -1.4497 -1.0859 3946TIP3 H266462 5.333 7.919 14.078 -0.1178 -0.3525 2.4427 3947TIP3 OH266463 10.008 6.400 8.037 -0.8180 0.5656 0.5047 3947TIP3 H166464 10.020 6.372 7.946 2.4156 -0.5449 1.1358 3947TIP3 H266465 9.962 6.327 8.078 0.4289 -0.3078 0.3867 3948TIP3 OH266466 5.730 7.381 13.285 -0.3141 -0.0029 0.1645 3948TIP3 H166467 5.793 7.310 13.279 -0.0494 0.1576 0.8599 3948TIP3 H266468 5.770 7.454 13.237 -0.7390 -0.4225 -0.8356 3949TIP3 OH266469 6.788 9.776 11.081 0.5162 0.0668 0.1029 3949TIP3 H166470 6.873 9.740 11.103 1.0780 0.8934 -0.6468 3949TIP3 H266471 6.760 9.822 11.161 1.0680 0.3427 0.1396 3950TIP3 OH266472 8.426 1.437 12.294 -0.4833 -0.6890 0.0110 3950TIP3 H166473 8.335 1.429 12.265 -0.5574 -0.5233 0.1989 3950TIP3 H266474 8.463 1.349 12.283 -0.5596 -0.6716 -0.4161 3951TIP3 OH266475 8.678 9.666 9.222 -0.0173 -0.1816 -0.0074 3951TIP3 H166476 8.660 9.739 9.281 0.4958 0.2259 -0.3466 3951TIP3 H266477 8.713 9.598 9.279 0.1978 0.1019 0.2045 3952TIP3 OH266478 6.424 1.393 12.659 0.0832 -0.0208 0.1674 3952TIP3 H166479 6.478 1.424 12.732 0.6165 0.9693 -0.6110 3952TIP3 H266480 6.334 1.410 12.686 0.2914 0.5976 0.4970 3953TIP3 OH266481 1.233 5.507 14.185 0.1399 0.3246 0.0349 3953TIP3 H166482 1.143 5.510 14.215 0.1546 -1.3825 0.3527 3953TIP3 H266483 1.285 5.499 14.265 0.4140 -0.8039 -0.2395 3954TIP3 OH266484 10.030 8.207 15.288 -0.0265 -0.6316 -0.6425 3954TIP3 H166485 9.959 8.143 15.292 0.2661 -0.9041 1.0602 3954TIP3 H266486 10.079 8.193 15.369 0.0033 1.7646 -0.1774 3955TIP3 OH266487 3.990 1.227 10.803 -0.2943 0.2278 -0.0037 3955TIP3 H166488 3.945 1.273 10.874 -1.8318 1.5140 -1.7206 3955TIP3 H266489 3.940 1.147 10.791 0.9293 -0.7883 1.3706 3956TIP3 OH266490 6.438 8.371 7.899 -0.2361 0.9417 -0.3616 3956TIP3 H166491 6.511 8.364 7.838 -0.8375 -0.4645 -0.9674 3956TIP3 H266492 6.479 8.391 7.983 0.8918 -0.1473 -0.6155 3957TIP3 OH266493 1.499 7.007 11.224 -0.1960 -0.3814 0.2442 3957TIP3 H166494 1.552 7.024 11.303 1.4671 -0.6230 -0.7685 3957TIP3 H266495 1.528 6.921 11.194 -1.7643 -0.8782 0.0705 3958TIP3 OH266496 5.162 8.163 11.805 0.5138 0.2304 0.2148 3958TIP3 H166497 5.255 8.167 11.827 0.7502 1.5075 -0.8706 3958TIP3 H266498 5.159 8.185 11.712 -0.8101 -0.6908 0.0146 3959TIP3 OH266499 7.681 1.092 10.287 -0.0179 0.7354 0.4638 3959TIP3 H166500 7.637 1.101 10.371 -0.7769 0.7314 0.0704 3959TIP3 H266501 7.648 1.164 10.234 0.3283 0.6376 0.1061 3960TIP3 OH266502 5.702 8.876 12.431 -0.0950 -0.4588 -0.3141 3960TIP3 H166503 5.643 8.826 12.375 -1.4673 0.1210 0.5751 3960TIP3 H266504 5.709 8.961 12.388 -1.7224 0.2331 0.7114 3961TIP3 OH266505 6.795 3.076 7.951 0.2042 0.1013 -0.4692 3961TIP3 H166506 6.719 3.127 7.977 0.2723 0.3533 -0.7528 3961TIP3 H266507 6.865 3.140 7.941 0.8771 -0.2914 1.2894 3962TIP3 OH266508 3.057 2.742 12.690 -0.4401 -0.7153 0.4621 3962TIP3 H166509 2.993 2.807 12.660 -0.1284 -0.4861 0.2880 3962TIP3 H266510 3.022 2.659 12.659 -0.2511 -0.5089 -0.3318 3963TIP3 OH266511 8.684 4.603 9.273 -0.0245 -0.5342 0.2010 3963TIP3 H166512 8.680 4.529 9.333 -1.5424 -0.5563 0.1139 3963TIP3 H266513 8.775 4.634 9.279 -0.0640 -0.6792 2.3069 3964TIP3 OH266514 3.162 0.012 11.561 0.6100 -0.1730 0.1748 3964TIP3 H166515 3.166 0.100 11.524 -1.9961 -0.0496 0.0059 3964TIP3 H266516 3.069 -0.007 11.569 1.0724 -2.9717 0.1270 3965TIP3 OH266517 11.083 1.869 12.417 -0.3143 -0.4778 -0.0056 3965TIP3 H166518 11.155 1.909 12.368 -1.3326 2.3334 0.5891 3965TIP3 H266519 11.115 1.864 12.507 -0.5560 -0.0043 0.1089 3966TIP3 OH266520 6.616 7.951 13.411 -0.0927 0.7060 -0.1863 3966TIP3 H166521 6.562 7.924 13.484 -0.9066 -2.0373 -1.6310 3966TIP3 H266522 6.685 7.884 13.407 0.5246 1.3755 -1.2803 3967TIP3 OH266523 9.238 0.418 9.910 -0.5397 0.0206 -0.1349 3967TIP3 H166524 9.157 0.452 9.950 0.8668 1.9289 1.2933 3967TIP3 H266525 9.273 0.493 9.861 1.1628 -0.2593 0.6056 3968TIP3 OH266526 7.785 2.242 13.173 0.9361 0.0589 0.6303 3968TIP3 H166527 7.837 2.315 13.140 2.8423 -1.4754 0.0934 3968TIP3 H266528 7.817 2.226 13.261 1.2536 -0.7716 0.3730 3969TIP3 OH266529 4.703 3.803 10.594 0.7513 -0.2720 0.5177 3969TIP3 H166530 4.745 3.723 10.625 1.2716 0.4098 1.6152 3969TIP3 H266531 4.680 3.851 10.673 -0.7355 0.0788 -0.1009 3970TIP3 OH266532 7.904 2.770 11.608 0.3693 -0.0900 0.2038 3970TIP3 H166533 7.831 2.788 11.667 -0.1797 1.0136 -0.7625 3970TIP3 H266534 7.981 2.803 11.653 -0.1948 1.7822 -0.1460 3971TIP3 OH266535 1.067 9.500 13.821 -0.0491 -0.1119 0.5081 3971TIP3 H166536 1.027 9.586 13.813 -1.4277 -0.8116 -0.4827 3971TIP3 H266537 1.140 9.502 13.759 -1.1316 -0.2019 -0.8201 3972TIP3 OH266538 10.698 1.537 10.952 -0.3888 0.2007 -0.1067 3972TIP3 H166539 10.640 1.597 10.906 0.1414 0.8228 0.0223 3972TIP3 H266540 10.769 1.592 10.985 -0.2252 -0.3974 0.5712 3973TIP3 OH266541 5.964 1.794 15.307 -0.3007 -0.6048 0.7918 3973TIP3 H166542 5.910 1.715 15.298 1.4428 -2.0357 2.2540 3973TIP3 H266543 6.021 1.793 15.230 -2.5239 1.1663 -1.0105 3974TIP3 OH266544 1.955 10.604 9.103 -0.0199 0.4841 -0.7899 3974TIP3 H166545 2.001 10.564 9.029 -0.5234 -0.3249 -0.6813 3974TIP3 H266546 1.899 10.534 9.136 0.6733 0.6340 0.7669 3975TIP3 OH266547 3.817 1.772 7.945 0.2202 -0.4164 0.0576 3975TIP3 H166548 3.726 1.780 7.915 -0.2797 -0.9562 1.3647 3975TIP3 H266549 3.842 1.862 7.965 -0.3956 -0.3741 0.6944 3976TIP3 OH266550 7.102 2.957 14.074 -0.0856 0.2660 0.3447 3976TIP3 H166551 7.038 2.953 14.002 -0.0490 -0.0781 0.3336 3976TIP3 H266552 7.069 2.895 14.139 0.7560 -0.6515 -0.0756 3977TIP3 OH266553 3.287 6.161 10.639 0.1733 0.2765 -0.0915 3977TIP3 H166554 3.299 6.083 10.586 -2.8235 -1.1900 1.1499 3977TIP3 H266555 3.233 6.219 10.586 0.4663 0.5176 -0.1297 3978TIP3 OH266556 6.882 0.720 9.979 0.1770 -0.2927 0.3410 3978TIP3 H166557 6.827 0.649 10.013 1.5148 -1.2321 0.6037 3978TIP3 H266558 6.929 0.753 10.056 0.5598 -0.0213 -0.0071 3979TIP3 OH266559 9.684 8.459 11.832 1.2059 -0.3570 0.5656 3979TIP3 H166560 9.771 8.439 11.868 1.5780 -0.9616 -0.6376 3979TIP3 H266561 9.635 8.493 11.907 2.2896 -0.5785 1.4017 3980TIP3 OH266562 3.928 6.464 12.208 0.1122 -0.4085 0.1335 3980TIP3 H166563 3.858 6.529 12.211 1.0854 0.6408 1.6457 3980TIP3 H266564 3.888 6.388 12.166 -1.1698 1.0189 -1.4263 3981TIP3 OH266565 2.768 9.875 11.363 0.0543 0.1839 -0.5436 3981TIP3 H166566 2.693 9.877 11.304 0.1667 -0.5754 -0.7235 3981TIP3 H266567 2.745 9.935 11.434 -0.3703 0.5863 -1.0136 3982TIP3 OH266568 6.317 0.674 10.089 -0.0530 0.4717 -0.0961 3982TIP3 H166569 6.267 0.745 10.130 -1.0341 0.4894 -1.2981 3982TIP3 H266570 6.264 0.596 10.103 0.5780 0.1216 0.3967 3983TIP3 OH266571 3.224 5.834 15.263 -0.2322 -0.0358 -0.2864 3983TIP3 H166572 3.178 5.912 15.232 1.4674 0.8049 -0.7739 3983TIP3 H266573 3.263 5.860 15.346 0.7837 -0.1834 -0.7076 3984TIP3 OH266574 5.473 5.663 14.113 -0.5631 -0.3429 -0.4566 3984TIP3 H166575 5.486 5.575 14.077 1.4771 0.2210 -1.2233 3984TIP3 H266576 5.561 5.701 14.116 -1.2588 1.2738 0.9358 3985TIP3 OH266577 1.160 2.162 13.579 0.0929 0.3789 0.2585 3985TIP3 H166578 1.179 2.253 13.555 0.0092 0.2006 -0.5093 3985TIP3 H266579 1.103 2.169 13.656 -1.1724 1.0181 -0.7054 3986TIP3 OH266580 3.265 8.922 11.577 -0.2327 -0.2851 -0.0823 3986TIP3 H166581 3.259 8.832 11.546 0.9969 -0.7085 0.8227 3986TIP3 H266582 3.177 8.957 11.566 -1.1346 -2.0685 0.9238 3987TIP3 OH266583 8.278 6.513 9.283 0.4365 -0.4605 0.1155 3987TIP3 H166584 8.326 6.592 9.309 -1.3134 0.6615 0.1595 3987TIP3 H266585 8.259 6.527 9.190 0.3693 -0.9620 0.0535 3988TIP3 OH266586 11.067 3.461 8.244 -0.2324 0.0297 0.0335 3988TIP3 H166587 11.047 3.487 8.334 2.5985 1.0593 0.4981 3988TIP3 H266588 11.096 3.370 8.250 -0.6207 -0.0918 0.0618 3989TIP3 OH266589 5.748 3.699 13.528 0.0008 0.0343 0.1707 3989TIP3 H166590 5.815 3.758 13.562 1.1696 -1.2217 0.1014 3989TIP3 H266591 5.709 3.659 13.606 1.0324 -1.0459 0.1640 3990TIP3 OH266592 0.348 10.730 8.286 0.3058 0.1225 0.7226 3990TIP3 H166593 0.370 10.823 8.275 -1.2318 0.7215 2.2108 3990TIP3 H266594 0.289 10.711 8.213 -1.0123 0.9336 1.5265 3991TIP3 OH266595 4.261 0.460 8.275 0.4038 0.0949 -0.1392 3991TIP3 H166596 4.279 0.533 8.335 2.9454 1.1817 -2.0500 3991TIP3 H266597 4.195 0.495 8.215 0.5757 0.3019 -0.2076 3992TIP3 OH266598 2.722 10.613 12.797 -0.1733 -0.5568 -0.0605 3992TIP3 H166599 2.800 10.643 12.844 0.2335 -0.0277 -1.0443 3992TIP3 H266600 2.649 10.636 12.854 0.2198 1.2774 -0.2584 3993TIP3 OH266601 3.424 9.714 9.344 0.3852 -0.1474 -0.0737 3993TIP3 H166602 3.440 9.625 9.313 2.4222 -0.2932 1.2199 3993TIP3 H266603 3.390 9.760 9.267 -0.3634 -1.9344 -0.8519 3994TIP3 OH266604 6.559 0.553 7.336 0.7876 0.2272 0.0363 3994TIP3 H166605 6.470 0.583 7.320 0.4620 -0.5876 0.2857 3994TIP3 H266606 6.614 0.618 7.291 -0.0089 -0.9581 -2.9319 3995TIP3 OH266607 1.822 1.289 13.849 -0.2603 0.7085 0.0668 3995TIP3 H166608 1.863 1.261 13.931 -0.2890 0.0290 -0.1419 3995TIP3 H266609 1.766 1.362 13.873 -1.3792 -0.3911 0.9121 3996TIP3 OH266610 0.489 6.129 11.013 -0.2544 -1.3860 0.1699 3996TIP3 H166611 0.516 6.217 11.041 0.9798 -1.8420 0.5017 3996TIP3 H266612 0.471 6.139 10.919 -1.5682 -0.4768 0.4933 3997TIP3 OH266613 8.382 10.573 8.360 -0.3558 0.0200 0.2733 3997TIP3 H166614 8.313 10.506 8.364 1.1056 -1.5411 0.1033 3997TIP3 H266615 8.373 10.612 8.273 -1.1833 0.0334 0.3537 3998TIP3 OH266616 4.177 4.081 14.457 -0.1280 -0.0778 -0.0482 3998TIP3 H166617 4.223 4.014 14.407 -0.9624 -0.6435 -0.0678 3998TIP3 H266618 4.204 4.164 14.416 2.1046 -0.2485 0.9278 3999TIP3 OH266619 9.397 11.570 7.932 -0.0710 0.1230 0.0504 3999TIP3 H166620 9.401 11.498 7.996 -1.7977 -0.4801 -0.4777 3999TIP3 H266621 9.384 11.648 7.986 1.4954 0.0415 0.6103 4000TIP3 OH266622 9.014 4.058 7.032 0.3914 -0.6568 -0.0180 4000TIP3 H166623 8.997 4.016 6.948 2.5181 0.7873 -1.2587 4000TIP3 H266624 9.062 3.993 7.082 -0.6201 -1.4177 -0.0059 4001TIP3 OH266625 7.259 8.658 8.806 0.3725 0.2164 -0.4266 4001TIP3 H166626 7.228 8.631 8.720 0.7995 -3.2765 0.3574 4001TIP3 H266627 7.183 8.647 8.863 0.6572 0.4637 0.0084 4002TIP3 OH266628 3.970 2.147 8.847 0.2228 0.4911 0.0722 4002TIP3 H166629 3.889 2.113 8.884 -0.3749 -1.7030 -2.9212 4002TIP3 H266630 4.037 2.084 8.875 0.0603 -0.2305 -1.1161 4003TIP3 OH266631 7.616 10.352 10.955 -0.1207 0.4086 -0.0368 4003TIP3 H166632 7.624 10.380 10.864 -1.0962 0.3443 -0.1525 4003TIP3 H266633 7.606 10.257 10.950 0.6246 0.3046 0.2008 4004TIP3 OH266634 0.768 5.937 12.060 0.0159 0.5222 -0.7169 4004TIP3 H166635 0.789 5.961 11.969 -4.5300 2.4791 -1.5024 4004TIP3 H266636 0.763 6.021 12.106 1.7135 -0.4070 1.3670 4005TIP3 OH266637 4.022 2.897 14.688 0.3012 0.7335 -0.0788 4005TIP3 H166638 3.945 2.851 14.653 0.6193 0.8636 -0.9878 4005TIP3 H266639 4.007 2.901 14.782 -0.6381 0.4463 -0.2050 4006TIP3 OH266640 4.624 6.344 9.945 -0.0930 -0.5031 -0.6452 4006TIP3 H166641 4.610 6.291 9.866 -0.9620 0.1418 -0.9396 4006TIP3 H266642 4.718 6.361 9.946 -0.1803 0.2561 -2.0731 4007TIP3 OH266643 8.188 3.295 14.327 -0.6974 0.0821 0.2870 4007TIP3 H166644 8.177 3.239 14.250 -1.1070 0.4696 0.0646 4007TIP3 H266645 8.189 3.233 14.401 -1.6856 -0.1827 0.0885 4008TIP3 OH266646 9.607 1.587 12.610 0.8862 -0.0138 0.2155 4008TIP3 H166647 9.537 1.577 12.674 0.1994 -0.0850 -0.5268 4008TIP3 H266648 9.593 1.516 12.548 0.4587 1.0822 -0.9877 4009TIP3 OH266649 4.133 2.656 8.738 0.3581 -0.0321 0.3762 4009TIP3 H166650 4.176 2.618 8.815 -0.2028 1.0250 1.2490 4009TIP3 H266651 4.203 2.703 8.692 0.5795 -0.1543 0.5873 4010TIP3 OH266652 10.397 7.764 9.378 0.0993 -0.4634 -0.0820 4010TIP3 H166653 10.354 7.687 9.341 -1.1514 1.2895 -2.5966 4010TIP3 H266654 10.484 7.765 9.337 1.0508 -1.7353 1.7799 4011TIP3 OH266655 8.393 9.684 12.699 -0.5502 0.1054 -0.5983 4011TIP3 H166656 8.448 9.676 12.621 -0.5536 -2.8758 -0.4103 4011TIP3 H266657 8.304 9.671 12.666 -0.6154 -0.4681 -0.1956 4012TIP3 OH266658 8.934 0.127 13.754 0.4082 -0.8366 0.6625 4012TIP3 H166659 8.877 0.068 13.804 -0.8014 1.0540 1.6225 4012TIP3 H266660 8.975 0.182 13.820 -0.0446 0.7255 -0.3038 4013TIP3 OH266661 9.915 2.491 12.486 -0.8013 -0.0359 0.1155 4013TIP3 H166662 9.919 2.467 12.393 1.2133 0.1284 0.1209 4013TIP3 H266663 9.843 2.439 12.520 -1.9546 0.3008 -1.6368 4014TIP3 OH266664 2.201 4.331 12.917 -0.5982 0.3856 0.1140 4014TIP3 H166665 2.120 4.382 12.914 -1.3106 -0.6944 -2.6901 4014TIP3 H266666 2.174 4.241 12.900 1.1727 0.0287 -1.1822 4015TIP3 OH266667 0.955 2.696 7.675 -0.0363 0.0466 -0.2542 4015TIP3 H166668 0.861 2.679 7.665 -0.5063 2.5036 -0.5555 4015TIP3 H266669 0.989 2.696 7.585 -0.2589 1.5858 -0.3631 4016TIP3 OH266670 7.459 5.574 8.060 -0.1930 -0.3275 0.1485 4016TIP3 H166671 7.470 5.479 8.059 -0.0486 -0.3087 -0.0497 4016TIP3 H266672 7.383 5.590 8.004 -1.1496 -0.4393 1.3437 4017TIP3 OH266673 11.586 3.410 13.330 -0.0570 0.1557 0.1393 4017TIP3 H166674 11.543 3.378 13.251 0.4978 0.9051 -0.4942 4017TIP3 H266675 11.575 3.505 13.325 -2.5178 0.0872 2.4507 4018TIP3 OH266676 8.934 3.585 8.265 0.2315 0.6588 0.4668 4018TIP3 H166677 8.976 3.662 8.305 -1.2529 1.4465 0.5595 4018TIP3 H266678 8.938 3.518 8.333 0.9391 0.8447 0.6229 4019TIP3 OH266679 7.890 1.679 11.399 0.3151 -0.4140 -0.3478 4019TIP3 H166680 7.854 1.596 11.431 -0.8806 -0.0961 -0.8121 4019TIP3 H266681 7.863 1.744 11.464 0.3333 -0.2291 -0.5209 4020TIP3 OH266682 0.138 5.509 10.168 0.0869 -0.2668 0.0081 4020TIP3 H166683 0.128 5.502 10.073 -0.6501 0.3089 0.0288 4020TIP3 H266684 0.117 5.601 10.187 -0.9221 -0.6568 0.8535 4021TIP3 OH266685 5.316 6.833 9.440 -0.3002 -0.0972 -0.2082 4021TIP3 H166686 5.400 6.868 9.472 0.6410 -1.5670 -0.9694 4021TIP3 H266687 5.275 6.793 9.517 0.0414 -0.0102 0.0196 4022TIP3 OH266688 10.873 9.933 14.493 0.0143 -0.5314 -0.1157 4022TIP3 H166689 10.955 9.983 14.493 -0.5100 0.3491 0.4912 4022TIP3 H266690 10.812 9.987 14.443 -0.2493 -1.1070 -0.4231 4023TIP3 OH266691 9.777 4.083 7.147 0.3407 -0.3114 -0.0281 4023TIP3 H166692 9.839 4.065 7.217 -0.5783 -1.1833 0.5823 4023TIP3 H266693 9.718 4.007 7.146 0.0798 -0.1226 -1.4633 4024TIP3 OH266694 3.035 0.524 9.894 0.2514 -0.2051 0.0164 4024TIP3 H166695 2.945 0.539 9.923 0.1731 0.7275 -0.6635 4024TIP3 H266696 3.076 0.611 9.898 1.2537 -0.6936 0.7415 4025TIP3 OH266697 8.068 4.159 13.695 0.4464 0.1720 0.0041 4025TIP3 H166698 8.040 4.131 13.608 -0.4959 -0.3677 0.4580 4025TIP3 H266699 7.987 4.161 13.746 0.7674 1.8753 0.5134 4026TIP3 OH266700 8.276 3.556 14.470 0.0892 0.8627 -0.4840 4026TIP3 H166701 8.316 3.561 14.383 1.9179 1.2152 0.3208 4026TIP3 H266702 8.208 3.623 14.469 1.9531 2.8630 -0.7847 4027TIP3 OH266703 9.599 7.072 11.992 0.1244 -0.4916 0.2804 4027TIP3 H166704 9.604 7.113 11.905 0.8471 -1.6252 -0.2438 4027TIP3 H266705 9.633 7.138 12.051 -0.7382 0.4444 -0.2437 4028TIP3 OH266706 6.711 5.451 12.921 0.2059 -0.0384 -0.1445 4028TIP3 H166707 6.638 5.508 12.947 0.7254 -0.4914 2.6328 4028TIP3 H266708 6.677 5.402 12.846 -2.6441 -0.7318 1.4722 4029TIP3 OH266709 7.628 0.833 7.762 -0.2280 -0.1306 -0.0733 4029TIP3 H166710 7.598 0.920 7.786 -0.1879 -0.5166 1.4578 4029TIP3 H266711 7.559 0.799 7.705 -1.3616 0.0402 1.1595 4030TIP3 OH266712 5.428 2.037 9.011 -0.0983 -0.2992 -0.1741 4030TIP3 H166713 5.371 2.112 8.993 -0.2299 -0.6287 -1.1410 4030TIP3 H266714 5.463 2.055 9.099 -2.1073 -0.3415 0.6985 4031TIP3 OH266715 10.000 7.784 8.346 -0.1615 -0.0196 0.6636 4031TIP3 H166716 9.944 7.770 8.269 0.1686 1.1081 0.1901 4031TIP3 H266717 9.959 7.856 8.393 0.7762 0.7173 0.3963 4032TIP3 OH266718 2.176 11.267 8.488 0.2438 0.0010 0.5696 4032TIP3 H166719 2.252 11.323 8.501 -0.1863 0.6661 0.2560 4032TIP3 H266720 2.201 11.184 8.528 1.8911 -0.4305 -1.2063 4033TIP3 OH266721 6.043 6.886 8.561 -0.4564 -0.2698 -0.0676 4033TIP3 H166722 6.105 6.900 8.490 0.7586 1.6286 1.2794 4033TIP3 H266723 6.097 6.858 8.635 -1.6227 -1.6382 0.3364 4034TIP3 OH266724 4.843 3.668 12.849 -0.1619 -0.3254 0.3098 4034TIP3 H166725 4.876 3.757 12.860 -0.5537 -0.0478 -0.6608 4034TIP3 H266726 4.827 3.637 12.939 1.2907 0.0644 0.7263 4035TIP3 OH266727 8.857 1.731 9.377 0.1481 0.2021 0.0975 4035TIP3 H166728 8.871 1.640 9.350 0.1470 -0.0081 0.7955 4035TIP3 H266729 8.886 1.783 9.301 1.4069 -0.3358 0.1729 4036TIP3 OH266730 7.631 5.148 9.311 0.5777 0.8113 -0.6750 4036TIP3 H166731 7.585 5.123 9.391 -2.2298 -0.4534 -2.5272 4036TIP3 H266732 7.721 5.120 9.325 0.0749 0.2028 1.8323 4037TIP3 OH266733 9.407 6.718 10.860 -0.2175 -0.0849 0.2646 4037TIP3 H166734 9.313 6.703 10.872 -0.0330 -0.9784 0.6888 4037TIP3 H266735 9.415 6.750 10.770 -0.9912 0.6256 0.4476 4038TIP3 OH266736 7.524 6.745 14.881 -0.0619 -0.1816 0.3469 4038TIP3 H166737 7.472 6.729 14.960 -0.2387 -0.7405 0.1163 4038TIP3 H266738 7.461 6.745 14.810 0.2378 -0.7136 0.0839 4039TIP3 OH266739 2.309 2.943 11.720 0.1595 0.1589 0.2682 4039TIP3 H166740 2.231 2.952 11.666 0.3568 -0.7299 -0.1818 4039TIP3 H266741 2.372 3.004 11.682 -0.5805 1.5325 1.1681 4040TIP3 OH266742 10.700 1.040 9.967 -0.1246 0.4681 0.2134 4040TIP3 H166743 10.682 1.095 10.043 1.1428 1.6097 -0.2633 4040TIP3 H266744 10.778 0.990 9.991 -0.1269 0.3210 -0.0812 4041TIP3 OH266745 1.090 10.948 13.547 0.3204 -0.4615 0.2373 4041TIP3 H166746 1.181 10.954 13.573 -0.2353 -1.7120 2.7530 4041TIP3 H266747 1.044 10.918 13.626 -2.4357 1.1967 -0.5746 4042TIP3 OH266748 4.205 4.032 12.769 0.1367 -0.0166 0.2531 4042TIP3 H166749 4.119 4.069 12.747 0.5145 0.1935 -0.9506 4042TIP3 H266750 4.185 3.953 12.819 -0.7099 0.9506 1.4858 4043TIP3 OH266751 6.000 7.678 10.367 0.1676 0.1048 0.3640 4043TIP3 H166752 5.923 7.645 10.321 0.8615 -0.8314 -0.1532 4043TIP3 H266753 6.067 7.687 10.300 0.7637 0.1056 0.9444 4044TIP3 OH266754 9.241 11.339 12.849 -0.2497 0.2726 -0.2554 4044TIP3 H166755 9.203 11.320 12.935 0.4293 0.0960 0.0089 4044TIP3 H266756 9.170 11.380 12.800 -1.1067 -1.0106 -0.1248 4045TIP3 OH266757 9.013 6.150 10.196 -0.0095 -0.1799 -0.2009 4045TIP3 H166758 9.040 6.145 10.105 0.2858 2.4095 -0.3425 4045TIP3 H266759 8.922 6.181 10.193 0.5790 1.7268 0.3435 4046TIP3 OH266760 2.939 3.652 9.181 0.0460 0.1920 -0.4996 4046TIP3 H166761 2.911 3.612 9.099 -0.6455 -1.0539 0.2986 4046TIP3 H266762 2.866 3.710 9.206 -0.7547 -1.0958 0.2912 4047TIP3 OH266763 10.676 7.022 12.343 0.6235 0.1153 0.4057 4047TIP3 H166764 10.681 7.032 12.438 -0.7363 -2.1440 0.7778 4047TIP3 H266765 10.589 6.987 12.326 0.8223 0.4668 -1.7028 4048TIP3 OH266766 9.084 2.596 13.068 0.0506 0.4073 0.0027 4048TIP3 H166767 9.168 2.554 13.086 0.1718 0.3388 -0.6898 4048TIP3 H266768 9.019 2.541 13.112 0.3317 0.2335 0.1998 4049TIP3 OH266769 7.557 11.517 10.379 -0.4229 0.5107 -0.3362 4049TIP3 H166770 7.555 11.461 10.301 0.2131 0.4335 -0.2986 4049TIP3 H266771 7.551 11.457 10.452 1.9165 0.3159 -0.2330 4050TIP3 OH266772 11.058 2.723 13.236 -0.3103 -0.3318 0.4367 4050TIP3 H166773 11.049 2.687 13.148 1.1967 -0.4184 0.2974 4050TIP3 H266774 11.087 2.813 13.222 0.5644 -0.5424 0.8444 4051TIP3 OH266775 0.979 9.271 13.676 0.5988 0.1942 -0.2363 4051TIP3 H166776 0.999 9.318 13.757 1.1759 0.9723 -0.8157 4051TIP3 H266777 0.917 9.203 13.703 1.0875 0.1781 0.9284 4052TIP3 OH266778 5.681 4.968 11.191 -0.3397 0.0238 -0.3847 4052TIP3 H166779 5.736 4.922 11.127 0.5159 0.1582 0.2343 4052TIP3 H266780 5.710 5.059 11.186 0.9654 -0.2363 1.3739 4053TIP3 OH266781 4.706 2.436 13.851 0.5037 -0.5304 -0.3761 4053TIP3 H166782 4.676 2.452 13.761 -0.9734 -0.0339 0.1774 4053TIP3 H266783 4.800 2.421 13.842 0.1637 -1.9918 -2.1943 4054TIP3 OH266784 10.661 6.206 10.451 -0.2772 -0.4780 -0.0599 4054TIP3 H166785 10.690 6.115 10.441 0.8348 -0.2341 0.7982 4054TIP3 H266786 10.731 6.258 10.412 0.7137 0.1409 2.3955 4055TIP3 OH266787 4.157 6.849 8.130 0.1667 0.0233 0.1592 4055TIP3 H166788 4.074 6.896 8.118 0.5158 0.7307 0.4250 4055TIP3 H266789 4.182 6.869 8.221 1.0921 0.5978 -0.2102 4056TIP3 OH266790 6.453 6.704 11.213 0.1876 -0.2863 0.1868 4056TIP3 H166791 6.545 6.696 11.189 0.1324 0.2446 -0.2170 4056TIP3 H266792 6.416 6.764 11.148 -0.2043 0.3596 0.9894 4057TIP3 OH266793 3.079 6.569 8.906 -0.2601 0.0920 -0.3524 4057TIP3 H166794 3.115 6.504 8.845 -0.0443 -0.2980 0.1842 4057TIP3 H266795 3.150 6.631 8.921 -0.6108 0.7275 -1.2243 4058TIP3 OH266796 8.100 4.452 10.798 0.5199 -0.3117 0.0762 4058TIP3 H166797 8.036 4.381 10.790 -0.1174 0.1810 0.6968 4058TIP3 H266798 8.055 4.520 10.848 2.1799 -0.7459 2.3006 4059TIP3 OH266799 6.492 4.172 8.409 0.1910 -0.1827 -0.0991 4059TIP3 H166800 6.514 4.249 8.356 1.0390 -0.2229 0.1687 4059TIP3 H266801 6.576 4.126 8.419 -0.1420 -0.6798 0.4713 4060TIP3 OH266802 2.108 3.284 12.737 0.4813 -0.1590 0.1324 4060TIP3 H166803 2.088 3.197 12.772 -1.3995 -0.9498 -2.5707 4060TIP3 H266804 2.186 3.270 12.683 0.7916 0.0664 0.5221 4061TIP3 OH266805 6.313 8.703 13.758 -0.7084 -0.0723 -0.3946 4061TIP3 H166806 6.394 8.653 13.751 0.2491 1.3166 0.3107 4061TIP3 H266807 6.292 8.703 13.851 -1.7005 -0.6711 -0.6048 4062TIP3 OH266808 1.818 0.878 12.338 0.5496 -0.9079 0.6214 4062TIP3 H166809 1.844 0.883 12.430 0.9200 -0.6943 0.5086 4062TIP3 H266810 1.723 0.884 12.339 0.6303 0.8235 0.8816 4063TIP3 OH266811 10.273 4.027 15.486 0.0628 0.1734 0.3032 4063TIP3 H166812 10.219 4.102 15.513 -0.7558 -1.0079 2.1468 4063TIP3 H266813 10.215 3.951 15.498 0.8014 -0.7691 -1.7069 4064TIP3 OH266814 5.094 1.218 8.630 0.2158 -0.3563 0.7878 4064TIP3 H166815 5.018 1.276 8.628 0.4336 -0.0908 -0.0624 4064TIP3 H266816 5.115 1.203 8.538 2.2566 0.9924 0.9680 4065TIP3 OH266817 3.455 9.718 14.975 0.1133 0.4034 0.9210 4065TIP3 H166818 3.407 9.662 15.036 1.2792 -0.6507 0.9187 4065TIP3 H266819 3.522 9.661 14.938 2.5443 2.1847 2.2526 4066TIP3 OH266820 1.018 7.136 9.451 -0.0239 0.2787 0.7401 4066TIP3 H166821 1.083 7.072 9.479 -0.1211 -1.2307 -2.1661 4066TIP3 H266822 0.940 7.114 9.502 0.1711 -1.4455 0.3576 4067TIP3 OH266823 7.208 10.253 9.399 -0.3758 -0.2960 -0.2914 4067TIP3 H166824 7.176 10.272 9.487 0.2681 0.8037 -0.2678 4067TIP3 H266825 7.156 10.309 9.341 2.3299 2.7393 -0.1163 4068TIP3 OH266826 3.849 9.195 11.642 0.0988 -0.0939 -0.5522 4068TIP3 H166827 3.790 9.121 11.627 -1.0340 0.8979 -1.0844 4068TIP3 H266828 3.808 9.269 11.597 0.9965 0.9694 0.3179 4069TIP3 OH266829 10.322 2.872 13.384 0.4337 -0.3127 -0.4649 4069TIP3 H166830 10.309 2.909 13.471 0.4934 0.3590 -0.7326 4069TIP3 H266831 10.234 2.856 13.351 0.3771 0.5483 -0.7425 4070TIP3 OH266832 10.596 3.370 10.375 0.7560 0.0968 -0.3636 4070TIP3 H166833 10.688 3.392 10.390 0.7351 -1.6895 3.2418 4070TIP3 H266834 10.598 3.311 10.299 2.8646 -1.4238 0.7824 4071TIP3 OH266835 7.010 1.714 13.145 -0.1058 -0.3143 0.1511 4071TIP3 H166836 7.084 1.754 13.100 -0.7197 0.3222 -0.3215 4071TIP3 H266837 7.046 1.680 13.227 0.5208 0.8549 0.3787 4072TIP3 OH266838 11.303 7.036 9.170 0.2094 0.4590 0.1011 4072TIP3 H166839 11.292 7.127 9.141 0.8884 0.4478 -0.2240 4072TIP3 H266840 11.396 7.029 9.191 -0.1750 0.3287 1.8690 4073TIP3 OH266841 2.466 1.105 8.228 0.4110 0.3973 -0.3977 4073TIP3 H166842 2.509 1.079 8.310 0.9797 1.8942 -0.1873 4073TIP3 H266843 2.484 1.033 8.168 -0.6128 -1.0596 0.9720 4074TIP3 OH266844 7.061 1.156 12.655 -0.2129 0.1972 0.0707 4074TIP3 H166845 7.085 1.193 12.570 0.1961 0.1460 0.1608 4074TIP3 H266846 6.992 1.214 12.688 -1.1536 -0.4029 -0.7790 4075TIP3 OH266847 7.539 8.383 10.864 -0.1475 0.2390 -0.8232 4075TIP3 H166848 7.481 8.400 10.938 0.2118 0.7265 -0.6490 4075TIP3 H266849 7.495 8.314 10.814 -0.5444 0.1313 -0.3282 4076TIP3 OH266850 0.140 6.773 10.692 -0.1540 0.0888 -0.6425 4076TIP3 H166851 0.046 6.787 10.703 -0.1175 0.0935 -0.3504 4076TIP3 H266852 0.174 6.760 10.780 -0.0302 -0.8994 -0.8204 4077TIP3 OH266853 11.501 6.928 13.345 -0.5420 -0.4268 -0.2510 4077TIP3 H166854 11.416 6.954 13.380 0.2003 0.4909 0.9497 4077TIP3 H266855 11.556 6.916 13.422 0.5473 -0.5379 -1.0220 4078TIP3 OH266856 4.883 6.428 9.588 0.2448 0.2933 0.2757 4078TIP3 H166857 4.966 6.421 9.637 -0.3461 0.7262 1.3743 4078TIP3 H266858 4.908 6.412 9.497 1.4231 -0.2878 0.6769 4079TIP3 OH266859 0.858 1.883 10.225 -0.0397 -0.0743 -0.1053 4079TIP3 H166860 0.858 1.975 10.200 0.0647 0.0332 0.2926 4079TIP3 H266861 0.941 1.848 10.192 0.6325 0.3399 1.0804 4080TIP3 OH266862 0.096 3.261 7.820 -0.4482 -0.1300 -0.5475 4080TIP3 H166863 0.091 3.168 7.841 0.1007 0.0727 0.5516 4080TIP3 H266864 0.157 3.266 7.747 1.0836 -0.4761 0.6545 4081TIP3 OH266865 6.124 9.437 8.518 -0.0696 -0.0230 -0.2860 4081TIP3 H166866 6.206 9.431 8.566 0.4483 -0.3237 -1.1835 4081TIP3 H266867 6.135 9.513 8.460 -0.7034 0.3687 0.0971 4082TIP3 OH266868 6.096 0.601 14.047 0.5413 0.0211 0.2730 4082TIP3 H166869 6.106 0.594 13.952 -0.5103 1.0300 0.0665 4082TIP3 H266870 6.115 0.692 14.067 0.0622 -0.0129 0.9295 4083TIP3 OH266871 9.308 7.866 10.264 -0.3764 -0.0828 0.0717 4083TIP3 H166872 9.232 7.892 10.211 1.6129 1.1072 -2.4237 4083TIP3 H266873 9.320 7.773 10.246 -1.5016 -0.4055 0.8948 4084TIP3 OH266874 1.212 0.339 7.684 1.2955 0.1325 0.0493 4084TIP3 H166875 1.150 0.406 7.657 1.8649 0.9259 0.6862 4084TIP3 H266876 1.291 0.387 7.708 1.7385 -0.7690 0.4481 4085TIP3 OH266877 7.166 4.670 9.863 0.2193 -0.2517 0.1762 4085TIP3 H166878 7.191 4.580 9.846 -1.2436 -0.4383 -1.2259 4085TIP3 H266879 7.217 4.695 9.941 1.3188 -1.9612 0.0586 4086TIP3 OH266880 9.752 1.054 7.230 -0.2778 -0.0174 0.0924 4086TIP3 H166881 9.822 1.061 7.295 1.0790 -2.3986 -1.0032 4086TIP3 H266882 9.794 1.071 7.146 -1.7549 1.7681 -0.3551 4087TIP3 OH266883 8.149 2.814 9.485 -0.2091 0.0447 -0.0877 4087TIP3 H166884 8.230 2.802 9.435 -0.3140 1.5602 -0.6863 4087TIP3 H266885 8.177 2.812 9.576 0.4197 -0.0519 -0.2763 4088TIP3 OH266886 6.507 3.064 12.516 -0.3412 0.0456 0.2608 4088TIP3 H166887 6.587 3.015 12.497 -0.9081 -0.6313 -0.5223 4088TIP3 H266888 6.488 3.044 12.607 -1.0407 -2.0009 -0.2720 4089TIP3 OH266889 4.112 3.767 14.426 0.0130 -0.1713 0.0011 4089TIP3 H166890 4.203 3.740 14.442 -0.2553 -0.8679 0.3909 4089TIP3 H266891 4.117 3.823 14.349 0.5968 -1.4147 -0.9142 4090TIP3 OH266892 9.455 3.180 13.414 0.3238 0.4524 -0.2413 4090TIP3 H166893 9.425 3.097 13.376 0.2326 0.6708 -0.6532 4090TIP3 H266894 9.497 3.155 13.496 0.5721 -0.0372 -0.5124 4091TIP3 OH266895 6.980 11.288 8.427 -0.1806 -0.2246 0.4442 4091TIP3 H166896 6.963 11.362 8.370 1.0338 -1.2036 -1.3019 4091TIP3 H266897 7.052 11.316 8.484 1.1439 -0.4250 -1.0644 4092TIP3 OH266898 0.368 1.650 9.821 0.1693 -0.2042 0.1569 4092TIP3 H166899 0.294 1.705 9.851 0.7151 1.7197 -1.7673 4092TIP3 H266900 0.418 1.633 9.901 -1.1539 0.3217 1.1523 4093TIP3 OH266901 7.037 6.048 8.902 -0.8622 -0.2910 0.2612 4093TIP3 H166902 7.061 6.139 8.920 -0.3080 -0.0738 -1.4321 4093TIP3 H266903 7.031 6.008 8.989 -1.2952 1.3865 1.0490 4094TIP3 OH266904 11.143 3.553 14.766 -0.0614 0.2542 -0.0597 4094TIP3 H166905 11.065 3.506 14.794 0.2562 -0.8968 -1.0422 4094TIP3 H266906 11.109 3.622 14.709 -0.3782 -0.1386 -0.3544 4095TIP3 OH266907 11.347 7.825 11.952 0.0023 0.5148 -0.0019 4095TIP3 H166908 11.299 7.867 12.024 -0.3429 0.4924 -0.2179 4095TIP3 H266909 11.438 7.855 11.964 -0.0533 0.5224 0.4327 4096TIP3 OH266910 2.514 6.059 11.880 -0.1962 -0.0621 0.3975 4096TIP3 H166911 2.494 6.058 11.974 0.5655 1.0504 0.5984 4096TIP3 H266912 2.587 6.120 11.873 -1.4396 1.3071 -1.1669 4097TIP3 OH266913 7.353 2.542 9.533 -0.3961 0.1384 -0.0368 4097TIP3 H166914 7.307 2.549 9.449 -2.9865 1.0013 1.3517 4097TIP3 H266915 7.385 2.451 9.534 -0.9868 -0.1335 -1.6194 4098TIP3 OH266916 0.459 11.118 12.754 -0.7216 0.1168 -0.6376 4098TIP3 H166917 0.366 11.103 12.733 -0.8495 0.1617 -0.1083 4098TIP3 H266918 0.458 11.190 12.816 -0.4242 -0.7269 0.3678 4099TIP3 OH266919 10.950 10.563 9.726 0.2514 -0.3665 0.0756 4099TIP3 H166920 10.987 10.547 9.639 -0.6342 0.0455 -0.3974 4099TIP3 H266921 10.877 10.623 9.709 -2.3505 -3.1455 0.6036 4100TIP3 OH266922 5.998 2.399 12.901 0.1911 0.2954 0.1062 4100TIP3 H166923 6.036 2.425 12.817 -1.7433 4.2634 0.1994 4100TIP3 H266924 5.904 2.393 12.884 -0.2239 1.0240 1.8891 4101TIP3 OH266925 0.308 6.079 14.163 0.2408 -0.0514 -0.6496 4101TIP3 H166926 0.345 6.115 14.243 -0.1159 1.2399 -1.0457 4101TIP3 H266927 0.373 6.015 14.133 2.2829 2.2404 -1.4050 4102TIP3 OH266928 3.228 8.990 10.792 -0.5092 -0.7034 0.3556 4102TIP3 H166929 3.168 8.939 10.738 1.2445 -1.8419 -0.5984 4102TIP3 H266930 3.281 8.925 10.838 0.0017 0.2721 1.2088 4103TIP3 OH266931 1.944 6.622 11.318 0.1640 0.6473 0.3875 4103TIP3 H166932 1.957 6.560 11.390 0.0824 -0.3395 -0.4226 4103TIP3 H266933 1.997 6.698 11.341 1.6247 -0.4076 0.5993 4104TIP3 OH266934 5.863 5.590 9.668 -0.0765 0.3208 0.4401 4104TIP3 H166935 5.936 5.540 9.633 -0.2849 -0.6213 1.3154 4104TIP3 H266936 5.825 5.634 9.592 -0.1680 -1.2151 -0.4457 4105TIP3 OH266937 2.882 0.875 10.852 -0.2982 -0.3888 -0.0034 4105TIP3 H166938 2.938 0.943 10.889 -0.3902 1.6662 -3.2677 4105TIP3 H266939 2.793 0.902 10.876 -0.5553 2.2365 -3.2667 4106TIP3 OH266940 10.017 6.002 10.775 -0.2357 -0.4326 0.5001 4106TIP3 H166941 10.057 5.928 10.728 0.7459 1.4776 -1.8462 4106TIP3 H266942 9.942 6.027 10.720 0.8110 1.7232 -0.0408 4107TIP3 OH266943 6.133 3.730 7.473 0.6342 -0.3364 -0.1163 4107TIP3 H166944 6.097 3.682 7.549 -0.2933 2.6026 1.4490 4107TIP3 H266945 6.082 3.698 7.399 -0.6587 -1.0517 1.0223 4108TIP3 OH266946 9.578 11.544 12.237 0.8042 -0.4010 -0.2251 4108TIP3 H166947 9.487 11.572 12.249 0.6118 -0.8835 -0.5544 4108TIP3 H266948 9.624 11.622 12.207 0.7073 0.1080 0.8798 4109TIP3 OH266949 8.946 7.136 11.489 0.1964 -0.2819 0.2689 4109TIP3 H166950 8.877 7.157 11.425 1.3981 -0.1419 -1.0192 4109TIP3 H266951 8.992 7.218 11.504 0.6370 -0.5554 0.4369 4110TIP3 OH266952 0.484 6.887 13.659 -0.0514 -0.0143 -0.1024 4110TIP3 H166953 0.448 6.948 13.595 -0.5362 -0.1175 0.0667 4110TIP3 H266954 0.407 6.846 13.699 0.1907 0.8364 1.3140 4111TIP3 OH266955 10.248 4.062 7.732 -0.1617 0.0380 0.0218 4111TIP3 H166956 10.203 4.144 7.748 -1.3597 -0.6044 0.0322 4111TIP3 H266957 10.295 4.076 7.650 -1.3945 0.3043 -0.6459 4112TIP3 OH266958 3.670 6.301 11.220 0.4338 0.3058 -0.0326 4112TIP3 H166959 3.608 6.238 11.183 0.6775 1.2581 -2.2387 4112TIP3 H266960 3.634 6.387 11.197 1.0565 0.9398 1.2798 4113TIP3 OH266961 0.309 8.695 12.944 0.3822 0.0287 -0.2616 4113TIP3 H166962 0.315 8.668 12.853 -1.4773 1.0219 -0.7324 4113TIP3 H266963 0.253 8.628 12.985 -0.0006 0.3692 -0.2195 4114TIP3 OH266964 6.431 7.933 11.148 0.0924 0.3953 -0.3419 4114TIP3 H166965 6.479 7.942 11.231 0.1810 0.4402 -0.3977 4114TIP3 H266966 6.340 7.951 11.171 -0.1094 -1.0098 0.0255 4115TIP3 OH266967 9.491 3.741 10.109 -0.2935 -0.1543 0.8080 4115TIP3 H166968 9.417 3.755 10.168 -0.1757 -0.3980 1.0122 4115TIP3 H266969 9.454 3.753 10.022 -0.6596 -0.6638 0.8886 4116TIP3 OH266970 8.207 7.109 13.699 -0.5820 0.0425 0.0550 4116TIP3 H166971 8.191 7.056 13.777 0.7117 0.2789 0.5045 4116TIP3 H266972 8.120 7.143 13.675 -1.0352 -0.2177 1.2563 4117TIP3 OH266973 0.583 6.830 7.594 -0.1892 -0.1690 -0.7427 4117TIP3 H166974 0.598 6.922 7.572 1.7737 -0.2926 -0.1119 4117TIP3 H266975 0.651 6.782 7.548 -0.2244 -1.1418 0.1665 4118TIP3 OH266976 5.813 1.612 14.152 0.2844 0.1218 0.1477 4118TIP3 H166977 5.780 1.600 14.241 -0.6628 -0.4478 -0.2608 4118TIP3 H266978 5.907 1.627 14.163 0.2412 -0.3005 1.2138 4119TIP3 OH266979 3.280 4.632 9.727 -0.3770 0.0800 0.3806 4119TIP3 H166980 3.189 4.654 9.747 0.2857 3.2851 0.3398 4119TIP3 H266981 3.302 4.687 9.651 1.7460 -0.1992 0.7363 4120TIP3 OH266982 9.024 7.911 8.617 0.4338 -0.3581 0.4448 4120TIP3 H166983 9.092 7.926 8.683 -1.1364 -0.7457 2.2494 4120TIP3 H266984 8.942 7.921 8.665 -0.8077 0.0590 -1.6484 4121TIP3 OH266985 1.056 11.310 9.426 0.2945 -0.4418 0.0375 4121TIP3 H166986 0.976 11.258 9.417 0.8240 -1.2458 -0.1149 4121TIP3 H266987 1.038 11.391 9.377 -0.9373 0.0130 1.1708 4122TIP3 OH266988 7.446 4.875 9.304 -0.2862 0.1796 0.1305 4122TIP3 H166989 7.508 4.867 9.231 -1.0843 1.0853 -0.6754 4122TIP3 H266990 7.500 4.867 9.382 0.8127 0.7206 -0.5542 4123TIP3 OH266991 0.363 5.572 10.458 -0.1100 0.1568 -0.5211 4123TIP3 H166992 0.433 5.633 10.433 0.2763 0.0565 0.2948 4123TIP3 H266993 0.287 5.629 10.474 0.0631 0.3592 -0.4140 4124TIP3 OH266994 3.964 8.300 8.523 -0.2802 -0.8987 -0.3456 4124TIP3 H166995 4.058 8.300 8.544 -0.2655 2.6446 0.1373 4124TIP3 H266996 3.928 8.230 8.577 1.8120 -1.1117 0.9081 4125TIP3 OH266997 6.998 8.212 13.907 0.3493 -0.0395 0.5856 4125TIP3 H166998 7.003 8.308 13.907 -2.2564 0.2160 -1.3269 4125TIP3 H266999 7.067 8.184 13.848 0.7279 0.7000 0.6620 4126TIP3 OH267000 8.664 8.538 10.783 0.0123 0.4480 -0.3106 4126TIP3 H167001 8.707 8.489 10.713 1.2547 2.8964 -1.3949 4126TIP3 H267002 8.677 8.486 10.861 0.3450 -1.4141 -1.5396 4127TIP3 OH267003 6.844 11.045 10.914 0.6638 0.2240 0.2512 4127TIP3 H167004 6.885 11.115 10.966 1.4822 -0.6909 0.8673 4127TIP3 H267005 6.875 11.062 10.825 0.1456 1.1551 0.2311 4128TIP3 OH267006 10.717 3.994 8.079 0.0745 -0.3400 -0.0161 4128TIP3 H167007 10.782 3.934 8.042 0.8658 -0.0986 0.9196 4128TIP3 H267008 10.743 4.081 8.047 1.8248 0.1231 2.3601 4129TIP3 OH267009 6.906 9.237 14.543 0.1748 -0.0207 -0.3288 4129TIP3 H167010 6.922 9.143 14.543 1.4283 0.1681 0.1367 4129TIP3 H267011 6.934 9.266 14.456 1.6987 0.1875 0.2009 4130TIP3 OH267012 10.204 6.184 12.097 0.1563 -0.3273 -0.4626 4130TIP3 H167013 10.184 6.099 12.136 -1.4632 -0.7560 -2.0737 4130TIP3 H267014 10.228 6.239 12.171 -1.5070 -1.4489 0.9910 4131TIP3 OH267015 11.453 5.387 10.323 0.3237 0.5368 0.0852 4131TIP3 H167016 11.430 5.472 10.284 -0.8111 0.8157 1.3069 4131TIP3 H267017 11.519 5.408 10.389 0.6238 0.3570 -0.1564 4132TIP3 OH267018 2.237 2.154 14.082 -0.2321 0.3947 -0.2454 4132TIP3 H167019 2.301 2.212 14.125 0.2149 1.0505 -1.7064 4132TIP3 H267020 2.273 2.141 13.994 -1.1846 -0.7696 -0.4855 4133TIP3 OH267021 11.039 2.414 8.984 -0.1311 -0.5213 0.1039 4133TIP3 H167022 11.086 2.335 9.009 -0.1157 -0.3570 0.5990 4133TIP3 H267023 11.034 2.409 8.889 1.2100 -0.3525 0.0083 4134TIP3 OH267024 2.103 1.287 9.586 0.0537 0.3159 -0.6104 4134TIP3 H167025 2.120 1.238 9.666 0.2212 0.9820 -0.2224 4134TIP3 H267026 2.168 1.358 9.587 0.9293 -0.4156 -1.9927 4135TIP3 OH267027 8.910 1.965 8.544 -0.1028 -0.4735 0.0194 4135TIP3 H167028 8.985 1.931 8.594 0.4463 -1.4385 -1.3952 4135TIP3 H267029 8.949 2.012 8.471 -0.8951 0.1568 -0.0122 4136TIP3 OH267030 0.394 0.685 7.942 0.0076 1.1062 -0.0048 4136TIP3 H167031 0.388 0.775 7.976 1.1530 0.8620 0.9136 4136TIP3 H267032 0.488 0.668 7.937 -0.2027 -0.1002 -0.0281 4137TIP3 OH267033 9.073 4.880 9.997 -0.2322 -0.1051 0.1998 4137TIP3 H167034 9.026 4.881 9.913 0.0032 -0.5632 0.0610 4137TIP3 H267035 9.131 4.956 9.992 2.6297 -2.2003 -1.6995 4138TIP3 OH267036 7.398 3.087 12.379 -0.5440 -0.5985 -0.4847 4138TIP3 H167037 7.462 3.015 12.373 0.7794 0.0995 2.8765 4138TIP3 H267038 7.326 3.051 12.430 1.2649 0.8731 3.5735 4139TIP3 OH267039 10.162 11.058 10.580 -0.2279 -0.1650 0.1841 4139TIP3 H167040 10.109 11.047 10.501 1.7905 -0.5167 -1.1782 4139TIP3 H267041 10.166 10.970 10.619 -0.9878 -0.0465 0.5514 4140TIP3 OH267042 9.498 9.319 9.997 -0.6381 0.3816 0.2730 4140TIP3 H167043 9.446 9.377 9.940 -1.2880 -0.4383 0.0054 4140TIP3 H267044 9.433 9.260 10.036 -0.2319 1.0661 2.0603 4141TIP3 OH267045 2.031 2.166 10.130 -0.0645 -0.6429 0.3002 4141TIP3 H167046 1.939 2.169 10.104 0.0349 -0.2815 -0.0095 4141TIP3 H267047 2.049 2.253 10.166 0.2938 -0.5350 -0.1239 4142TIP3 OH267048 11.575 7.267 10.687 0.0345 -0.1609 -0.0828 4142TIP3 H167049 11.511 7.218 10.739 0.8115 -2.3347 -1.0567 4142TIP3 H267050 11.527 7.293 10.608 -0.1315 -0.1626 0.0180 4143TIP3 OH267051 8.829 2.594 8.938 0.7532 0.4583 0.2144 4143TIP3 H167052 8.828 2.563 8.847 -0.5510 -4.1612 1.5280 4143TIP3 H267053 8.914 2.567 8.971 -0.1304 -1.3249 1.2043 4144TIP3 OH267054 10.787 8.338 8.034 -0.1592 -0.7210 0.5158 4144TIP3 H167055 10.868 8.311 8.077 0.9092 1.6200 0.1384 4144TIP3 H267056 10.786 8.289 7.952 1.2107 -0.3391 0.2454 4145TIP3 OH267057 7.864 3.109 10.303 -0.0985 -0.2548 -0.7660 4145TIP3 H167058 7.846 3.045 10.372 -2.2120 1.4669 0.3782 4145TIP3 H267059 7.941 3.157 10.335 -1.3960 0.9015 0.7287 4146TIP3 OH267060 11.464 5.531 9.172 0.1403 -0.1237 -0.1398 4146TIP3 H167061 11.390 5.532 9.233 0.7628 2.0439 0.6882 4146TIP3 H267062 11.431 5.575 9.094 0.0954 -0.5843 -0.3805 4147TIP3 OH267063 9.528 6.462 11.216 0.5866 -0.3543 0.6876 4147TIP3 H167064 9.499 6.511 11.293 1.2274 1.8551 -0.3859 4147TIP3 H267065 9.623 6.477 11.212 0.3799 0.9119 -1.3263 4148TIP3 OH267066 11.024 0.209 13.116 0.2338 0.8290 0.0907 4148TIP3 H167067 11.087 0.224 13.186 -0.2622 -0.1649 0.7731 4148TIP3 H267068 11.041 0.279 13.053 2.1448 0.4648 0.1452 4149TIP3 OH267069 0.093 4.968 8.859 -0.3344 -0.1428 -0.6630 4149TIP3 H167070 0.093 4.983 8.954 -3.9678 -2.4213 -0.1028 4149TIP3 H267071 0.183 4.946 8.839 0.4843 -0.1160 2.3916 4150TIP3 OH267072 9.523 5.920 11.150 -0.1158 0.2464 0.1021 4150TIP3 H167073 9.484 5.979 11.214 0.8826 -0.3640 1.3165 4150TIP3 H267074 9.532 5.972 11.071 -2.5136 0.6687 0.0546 4151TIP3 OH267075 10.884 2.277 15.323 -0.1483 -1.0267 -0.5828 4151TIP3 H167076 10.971 2.243 15.347 -1.1970 -2.6592 1.1503 4151TIP3 H267077 10.854 2.218 15.254 0.3932 0.0460 -1.7938 4152TIP3 OH267078 10.858 2.698 8.822 0.5244 -0.0201 -0.1754 4152TIP3 H167079 10.898 2.752 8.754 3.8229 -1.6224 0.3029 4152TIP3 H267080 10.840 2.614 8.779 -1.1337 0.2309 -0.0192 4153TIP3 OH267081 10.580 5.659 11.665 0.2890 0.1139 0.4195 4153TIP3 H167082 10.507 5.639 11.723 -1.6930 -0.0968 -1.9675 4153TIP3 H267083 10.657 5.656 11.721 -1.5654 1.1825 3.2792 4154TIP3 OH267084 5.015 10.238 9.081 -0.2148 0.3444 0.4477 4154TIP3 H167085 5.058 10.195 9.154 -0.2252 0.4188 0.4980 4154TIP3 H267086 5.002 10.169 9.016 0.0366 0.3349 0.4077 4155TIP3 OH267087 2.942 2.758 10.173 -0.4850 0.6842 0.3032 4155TIP3 H167088 2.961 2.800 10.089 0.6346 -0.3712 -0.0034 4155TIP3 H267089 3.017 2.780 10.228 -0.0301 -0.5926 0.2394 4156TIP3 OH267090 1.789 6.414 9.326 -0.1537 -0.1835 0.5225 4156TIP3 H167091 1.825 6.326 9.340 -0.4944 -0.6205 -1.1354 4156TIP3 H267092 1.738 6.406 9.246 2.0343 2.1774 -1.2509 4157TIP3 OH267093 8.107 11.463 7.649 -0.4383 0.2384 0.1161 4157TIP3 H167094 8.184 11.466 7.706 -1.2281 -0.6509 1.2843 4157TIP3 H267095 8.033 11.466 7.709 -1.3224 0.6900 -0.9640 4158TIP3 OH267096 10.103 0.525 9.628 0.1283 -0.5533 0.1826 4158TIP3 H167097 10.140 0.464 9.565 -1.4614 -1.0179 -0.3586 4158TIP3 H267098 10.008 0.520 9.614 -0.1455 0.8356 1.2365 4159TIP3 OH267099 8.104 9.368 14.239 1.0314 -0.2300 -0.5105 4159TIP3 H167100 8.105 9.295 14.302 0.5510 -1.0779 -1.4449 4159TIP3 H267101 8.125 9.445 14.290 0.1348 -0.8183 0.7998 4160TIP3 OH267102 8.700 11.377 14.405 0.0850 0.5935 -0.0201 4160TIP3 H167103 8.764 11.416 14.464 -1.2087 1.4006 0.9162 4160TIP3 H267104 8.625 11.437 14.409 -1.0849 -0.8013 -0.3525 4161TIP3 OH267105 9.301 10.684 12.909 -0.3746 -0.3830 0.1943 4161TIP3 H167106 9.330 10.615 12.969 0.0422 0.2397 0.7159 4161TIP3 H267107 9.368 10.752 12.916 0.0682 -0.5773 -1.4993 4162TIP3 OH267108 0.641 0.895 11.267 -0.3768 -0.4406 -0.4421 4162TIP3 H167109 0.618 0.804 11.285 -2.5394 -0.1478 -1.3237 4162TIP3 H267110 0.586 0.919 11.192 -0.9458 2.0004 0.6504 4163TIP3 OH267111 1.246 10.962 13.322 0.6666 -0.4911 0.2900 4163TIP3 H167112 1.202 10.999 13.398 1.3216 0.5404 0.1815 4163TIP3 H267113 1.215 11.015 13.248 2.5325 0.6557 0.2896 4164TIP3 OH267114 5.459 4.698 8.080 0.2945 -0.6459 -0.0843 4164TIP3 H167115 5.374 4.717 8.040 0.9208 0.9115 -0.7478 4164TIP3 H267116 5.491 4.622 8.032 -0.6821 -1.2252 0.1430 4165TIP3 OH267117 5.814 1.386 9.862 -0.0713 0.1620 -0.2765 4165TIP3 H167118 5.874 1.440 9.811 -1.0018 1.6230 0.1295 4165TIP3 H267119 5.726 1.414 9.834 -0.6211 -2.0664 -1.0200 4166TIP3 OH267120 5.643 6.947 12.159 -1.0550 0.2125 -0.4543 4166TIP3 H167121 5.681 7.019 12.108 -0.7435 1.8071 1.8529 4166TIP3 H267122 5.558 6.931 12.119 -0.7339 1.2310 -1.6094 4167TIP3 OH267123 9.544 5.615 10.427 0.3853 -0.3164 -0.4366 4167TIP3 H167124 9.513 5.704 10.442 0.1782 -0.4526 -0.0381 4167TIP3 H267125 9.479 5.559 10.469 1.1827 -0.6028 0.4611 4168TIP3 OH267126 10.647 6.201 10.014 -0.2449 -0.1806 -0.4504 4168TIP3 H167127 10.720 6.255 10.046 0.5608 -1.1240 -0.6476 4168TIP3 H267128 10.574 6.222 10.072 0.5945 -0.2877 0.6795 4169TIP3 OH267129 5.927 0.342 13.337 0.4188 0.2634 -0.1260 4169TIP3 H167130 5.970 0.271 13.383 2.2458 1.2540 -0.1833 4169TIP3 H267131 5.862 0.376 13.398 0.9610 -0.1355 0.6785 4170TIP3 OH267132 -0.031 1.573 13.189 0.0526 -0.2435 0.0471 4170TIP3 H167133 0.017 1.640 13.141 0.1013 0.8592 1.5773 4170TIP3 H267134 0.035 1.527 13.240 -0.0294 -1.2405 -0.7275 4171TIP3 OH267135 4.180 5.446 8.516 -0.3146 0.1351 -0.0100 4171TIP3 H167136 4.200 5.516 8.579 0.5505 -0.5522 0.4962 4171TIP3 H267137 4.253 5.385 8.524 -1.2744 -1.0578 -0.1364 4172TIP3 OH267138 1.836 1.175 11.102 -0.4863 -0.4147 0.3640 4172TIP3 H167139 1.917 1.128 11.085 -0.1621 0.1187 0.3991 4172TIP3 H267140 1.769 1.127 11.054 -0.0682 -0.5811 -0.0563 4173TIP3 OH267141 8.680 4.044 9.879 -0.0891 0.5243 -0.3570 4173TIP3 H167142 8.639 3.992 9.948 -1.7767 1.7352 -0.3780 4173TIP3 H267143 8.665 3.994 9.799 -1.4552 0.8724 -0.3407 4174TIP3 OH267144 8.967 5.724 10.445 -0.0255 0.1773 -0.1673 4174TIP3 H167145 9.001 5.796 10.393 -0.3638 -0.1966 -0.9299 4174TIP3 H267146 9.006 5.735 10.532 1.4405 0.1667 -0.8054 4175TIP3 OH267147 6.450 3.153 10.366 0.1447 0.4350 0.0311 4175TIP3 H167148 6.383 3.221 10.364 0.4107 0.6792 -0.9764 4175TIP3 H267149 6.532 3.200 10.354 0.4513 0.0691 0.6292 4176TIP3 OH267150 9.541 7.550 8.073 0.1095 -0.6234 -0.6027 4176TIP3 H167151 9.554 7.585 7.985 2.5904 0.2179 0.0168 4176TIP3 H267152 9.587 7.466 8.072 -0.2081 -0.8069 -0.2163 4177TIP3 OH267153 3.009 6.086 9.819 0.0750 0.2283 -0.0177 4177TIP3 H167154 3.024 5.993 9.806 -0.2372 -0.1814 2.1913 4177TIP3 H267155 2.943 6.109 9.754 1.3268 -0.6835 -1.6846 4178TIP3 OH267156 9.719 4.447 9.623 -0.4030 -0.2748 0.6206 4178TIP3 H167157 9.692 4.373 9.678 0.9442 -0.7207 0.7181 4178TIP3 H267158 9.637 4.486 9.593 -1.1425 -1.6514 0.7865 4179TIP3 OH267159 6.703 0.318 7.051 1.0038 0.0495 0.7156 4179TIP3 H167160 6.625 0.371 7.035 0.8361 -0.5747 -0.6717 4179TIP3 H267161 6.763 0.342 6.981 1.1663 -1.1416 0.4259 4180TIP3 OH267162 3.917 0.402 8.476 1.0453 0.0799 -0.5470 4180TIP3 H167163 3.957 0.483 8.444 1.1396 0.5546 0.6846 4180TIP3 H267164 3.836 0.430 8.518 1.8488 -0.2189 1.3050 4181TIP3 OH267165 9.817 6.436 12.960 -0.0268 0.3063 -0.2577 4181TIP3 H167166 9.834 6.482 12.877 -1.2594 0.8583 -0.2219 4181TIP3 H267167 9.773 6.501 13.015 -0.2313 -0.4007 0.4289 4182TIP3 OH267168 9.077 5.222 8.777 -0.4785 0.1060 0.3367 4182TIP3 H167169 9.043 5.252 8.693 0.1963 0.0941 0.0538 4182TIP3 H267170 9.110 5.301 8.819 -1.5172 0.2414 0.9382 4183TIP3 OH267171 6.759 8.930 12.550 0.0000 0.2999 0.0458 4183TIP3 H167172 6.832 8.880 12.512 1.1931 0.8600 1.5037 4183TIP3 H267173 6.794 9.018 12.562 -0.5883 0.3573 1.6038 4184TIP3 OH267174 6.834 5.682 11.204 -0.5400 -0.1898 -0.3766 4184TIP3 H167175 6.765 5.747 11.201 -1.3384 -1.0250 -0.7161 4184TIP3 H267176 6.913 5.731 11.229 -0.9777 1.0057 -1.2593 4185TIP3 OH267177 10.537 8.373 8.960 -0.3592 0.8835 0.4977 4185TIP3 H167178 10.468 8.387 9.025 0.4664 -0.6980 1.7905 4185TIP3 H267179 10.582 8.457 8.954 0.0792 0.8527 2.6433 4186TIP3 OH267180 10.734 6.758 10.588 -0.4001 -0.4825 -0.0919 4186TIP3 H167181 10.743 6.792 10.677 0.3980 -2.2020 0.5202 4186TIP3 H267182 10.670 6.816 10.546 1.0850 1.8988 0.7781 4187TIP3 OH267183 8.586 5.146 7.788 -0.2997 0.6898 0.0828 4187TIP3 H167184 8.491 5.147 7.777 -0.3882 -0.8742 0.4540 4187TIP3 H267185 8.621 5.170 7.702 -1.0109 2.3440 0.2212 4188TIP3 OH267186 7.019 0.997 11.412 0.1116 0.6272 -0.0323 4188TIP3 H167187 7.108 0.960 11.413 -0.0370 0.2424 1.5815 4188TIP3 H267188 6.965 0.930 11.452 -0.8526 1.0621 -0.5834 4189TIP3 OH267189 4.847 9.459 10.471 0.4589 0.1956 -0.2164 4189TIP3 H167190 4.889 9.541 10.497 -1.0835 0.6675 0.9306 4189TIP3 H267191 4.829 9.413 10.553 -0.0040 -0.6109 -0.7519 4190TIP3 OH267192 11.030 3.466 7.941 -0.2460 -0.3744 -0.0354 4190TIP3 H167193 11.054 3.491 8.030 -0.9117 -1.8340 0.6021 4190TIP3 H267194 11.100 3.407 7.912 1.8191 2.6840 -1.8818 4191TIP3 OH267195 7.796 2.529 12.747 -0.4850 0.2700 0.1508 4191TIP3 H167196 7.732 2.556 12.681 -0.6122 -1.9832 -0.7407 4191TIP3 H267197 7.783 2.434 12.755 -1.4030 0.5324 4.4154 4192TIP3 OH267198 0.103 0.527 12.338 0.2259 0.4197 0.4285 4192TIP3 H167199 0.138 0.592 12.277 1.2181 -0.0536 0.4725 4192TIP3 H267200 0.009 0.523 12.318 0.6800 -0.4361 -1.7396 4193TIP3 OH267201 8.797 0.928 10.937 0.0791 -0.0010 0.2740 4193TIP3 H167202 8.761 1.010 10.972 -0.2398 0.1914 -0.4836 4193TIP3 H267203 8.722 0.868 10.937 0.0731 0.0029 -0.0652 4194TIP3 OH267204 9.858 6.326 10.099 0.2072 -0.1546 0.3195 4194TIP3 H167205 9.857 6.310 10.193 -0.4597 -0.4717 0.2627 4194TIP3 H267206 9.933 6.275 10.067 -0.1184 -0.7859 0.5536 4195TIP3 OH267207 3.798 8.624 10.291 0.3330 0.2793 -0.1981 4195TIP3 H167208 3.835 8.707 10.318 0.2629 0.7822 -1.5453 4195TIP3 H267209 3.783 8.575 10.372 -0.4190 1.9108 0.6846 4196TIP3 OH267210 10.642 4.319 11.358 -0.3206 0.7134 -0.2112 4196TIP3 H167211 10.640 4.223 11.367 2.9063 0.6183 0.6976 4196TIP3 H267212 10.640 4.334 11.263 1.6572 -0.4526 -0.4923 4197TIP3 OH267213 1.380 4.983 14.034 0.5245 0.1936 0.0487 4197TIP3 H167214 1.460 4.947 14.072 -0.3063 -0.5697 1.1236 4197TIP3 H267215 1.371 5.070 14.072 1.1502 0.5366 -0.5542 4198TIP3 OH267216 4.052 9.763 8.969 0.2490 0.1887 -0.4085 4198TIP3 H167217 4.110 9.736 8.898 -0.2972 -1.2979 -0.3136 4198TIP3 H267218 4.058 9.692 9.033 0.0637 1.0980 0.6462 4199TIP3 OH267219 10.401 0.590 10.791 0.0105 0.2348 -0.7856 4199TIP3 H167220 10.352 0.529 10.847 0.1692 -0.9194 -1.8827 4199TIP3 H267221 10.470 0.537 10.752 2.1161 1.7999 0.6171 4200TIP3 OH267222 1.594 5.286 11.135 -0.0207 -0.7397 0.0570 4200TIP3 H167223 1.569 5.228 11.063 1.6983 -2.9153 1.0692 4200TIP3 H267224 1.546 5.252 11.210 -0.0827 0.0594 0.3786 4201TIP3 OH267225 4.912 6.739 14.839 0.0852 -0.4198 0.3739 4201TIP3 H167226 4.948 6.777 14.758 -1.1112 -0.7920 -0.3562 4201TIP3 H267227 4.818 6.732 14.823 -0.0494 -1.3581 1.4511 4202TIP3 OH267228 8.791 2.163 13.194 -0.0283 0.2709 0.4944 4202TIP3 H167229 8.726 2.134 13.129 -0.5738 -1.0064 1.5903 4202TIP3 H267230 8.742 2.224 13.250 -0.0898 -0.1247 0.8742 4203TIP3 OH267231 1.637 6.971 10.274 -0.0914 -0.0016 0.0094 4203TIP3 H167232 1.583 7.045 10.246 0.3568 0.3028 -0.0774 4203TIP3 H267233 1.637 6.912 10.199 0.3244 0.3637 -0.2860 4204TIP3 OH267234 7.332 2.682 12.489 0.4646 -0.0736 0.2983 4204TIP3 H167235 7.245 2.658 12.522 -1.8041 1.5047 -3.7915 4204TIP3 H267236 7.345 2.772 12.519 -0.2551 0.3578 -0.6402 4205TIP3 OH267237 2.614 10.265 11.775 0.6030 -0.0852 0.0363 4205TIP3 H167238 2.577 10.295 11.692 2.8092 0.6205 -0.7714 4205TIP3 H267239 2.677 10.333 11.799 -1.3240 0.7277 3.3664 4206TIP3 OH267240 11.280 2.375 12.218 -0.1348 -0.6333 0.3319 4206TIP3 H167241 11.195 2.385 12.175 0.0687 1.4431 0.2790 4206TIP3 H267242 11.262 2.322 12.296 -1.9849 1.5527 1.5103 4207TIP3 OH267243 9.016 8.149 10.294 -0.2011 -0.1860 -0.1572 4207TIP3 H167244 8.961 8.134 10.217 1.2207 -0.8068 -1.0728 4207TIP3 H267245 9.025 8.063 10.334 -0.1261 -0.0336 0.1524 4208TIP3 OH267246 2.393 4.075 13.112 0.4347 0.1505 -0.1215 4208TIP3 H167247 2.369 4.040 13.198 -0.1579 1.4870 0.2866 4208TIP3 H267248 2.471 4.026 13.087 -0.7980 -2.0326 0.0299 4209TIP3 OH267249 6.119 1.852 10.843 -0.4111 0.1697 -0.3607 4209TIP3 H167250 6.113 1.914 10.771 -0.5540 -0.6901 -1.1090 4209TIP3 H267251 6.191 1.794 10.819 0.3973 0.6480 0.8181 4210TIP3 OH267252 -0.031 3.517 12.199 0.0921 -0.3404 0.0714 4210TIP3 H167253 0.046 3.547 12.247 0.7469 2.6964 -2.5036 4210TIP3 H267254 0.004 3.464 12.127 -0.5507 -1.5906 0.6432 4211TIP3 OH267255 6.637 3.615 10.177 0.2686 -0.2157 0.1133 4211TIP3 H167256 6.698 3.542 10.168 1.6317 1.0185 -1.2199 4211TIP3 H267257 6.648 3.666 10.097 -3.2952 -0.4534 -0.7091 4212TIP3 OH267258 5.850 3.304 12.780 -0.5519 -0.3140 0.3384 4212TIP3 H167259 5.789 3.340 12.715 0.5046 -0.5711 -0.8322 4212TIP3 H267260 5.856 3.211 12.758 1.7327 0.0535 -0.8234 4213TIP3 OH267261 4.829 2.169 12.118 0.7932 0.2950 -0.4575 4213TIP3 H167262 4.826 2.075 12.139 1.1614 0.1209 -1.1521 4213TIP3 H267263 4.915 2.198 12.150 0.6816 0.3937 -0.2490 4214TIP3 OH267264 8.264 5.151 8.879 0.3060 0.4503 0.4589 4214TIP3 H167265 8.356 5.145 8.853 0.3064 1.3347 0.2129 4214TIP3 H267266 8.215 5.144 8.798 0.1412 -0.2844 0.6197 4215TIP3 OH267267 9.113 1.147 10.588 -0.3458 -0.0103 0.2686 4215TIP3 H167268 9.174 1.074 10.598 -0.8775 -0.6154 -0.7798 4215TIP3 H267269 9.029 1.112 10.617 -1.0526 -0.5233 -2.1874 4216TIP3 OH267270 1.155 1.482 8.948 0.9905 -0.4807 -0.1913 4216TIP3 H167271 1.091 1.552 8.938 -0.2691 -0.9839 2.9874 4216TIP3 H267272 1.233 1.525 8.984 0.2280 -0.6293 1.7305 4217TIP3 OH267273 1.051 4.063 14.058 -0.2256 0.2205 0.5389 4217TIP3 H167274 1.115 3.993 14.044 -0.8441 -0.6294 1.7760 4217TIP3 H267275 1.084 4.136 14.005 1.6391 -0.2685 0.9338 4218TIP3 OH267276 9.368 1.130 14.269 0.4385 -0.0522 0.2998 4218TIP3 H167277 9.395 1.158 14.181 -0.3554 0.7023 0.2916 4218TIP3 H267278 9.451 1.113 14.314 0.8575 -1.9874 -1.0574 4219TIP3 OH267279 6.126 0.740 14.695 0.1292 -0.3008 0.2949 4219TIP3 H167280 6.092 0.747 14.606 -1.1642 0.9508 0.8563 4219TIP3 H267281 6.197 0.804 14.699 -1.9411 2.1008 1.0514 4220TIP3 OH267282 2.948 1.925 13.476 -0.1006 -0.4801 -0.0681 4220TIP3 H167283 3.010 1.901 13.544 0.3016 -1.8551 -0.8725 4220TIP3 H267284 2.931 1.843 13.429 -0.5800 0.3668 -1.4376 4221TIP3 OH267285 6.574 1.377 13.732 0.0415 -0.2162 0.0175 4221TIP3 H167286 6.652 1.351 13.683 -0.9350 -2.2641 -0.5650 4221TIP3 H267287 6.523 1.429 13.670 1.0829 1.4976 0.5349 4222TIP3 OH267288 4.128 4.011 8.685 0.2697 0.1532 0.1200 4222TIP3 H167289 4.085 4.026 8.601 -0.4073 -0.2365 0.3882 4222TIP3 H267290 4.089 3.930 8.718 2.7542 -1.4303 -0.5961 4223TIP3 OH267291 1.013 4.285 7.572 0.0413 0.9527 -0.2450 4223TIP3 H167292 1.075 4.349 7.539 -0.2243 0.9430 -0.7721 4223TIP3 H267293 0.933 4.301 7.522 0.1231 -0.1139 -0.7369 4224TIP3 OH267294 7.400 5.518 8.337 0.0329 0.0412 -0.0491 4224TIP3 H167295 7.322 5.463 8.336 -0.0464 0.0800 1.7621 4224TIP3 H267296 7.401 5.560 8.251 -3.0344 1.5242 0.5149 4225TIP3 OH267297 2.690 10.225 9.137 -0.0990 0.3068 -0.3596 4225TIP3 H167298 2.659 10.315 9.124 -0.2959 0.3858 0.5413 4225TIP3 H267299 2.767 10.217 9.082 0.5713 1.3932 0.3783 4226TIP3 OH267300 0.718 10.838 14.756 -0.4199 -1.0650 0.0313 4226TIP3 H167301 0.636 10.844 14.804 -0.7235 0.6894 -0.6428 4226TIP3 H267302 0.786 10.835 14.823 -1.0093 -3.4020 0.6278 4227TIP3 OH267303 4.174 3.711 10.165 0.1173 -0.1090 0.5622 4227TIP3 H167304 4.263 3.728 10.195 0.7619 -0.2329 -1.1552 4227TIP3 H267305 4.136 3.798 10.154 1.1216 0.1246 -1.6711 4228TIP3 OH267306 2.777 1.120 8.004 -0.5760 0.2138 0.0860 4228TIP3 H167307 2.790 1.091 7.914 0.1895 0.4901 0.1014 4228TIP3 H267308 2.743 1.209 7.996 -2.2640 -0.4088 0.0517 4229TIP3 OH267309 5.915 5.146 13.676 -0.2686 0.0461 0.0081 4229TIP3 H167310 5.911 5.078 13.743 1.5017 -1.1594 -1.0213 4229TIP3 H267311 5.873 5.222 13.716 1.2906 -0.4034 2.7439 4230TIP3 OH267312 9.157 8.738 10.038 0.0808 0.0196 -0.0096 4230TIP3 H167313 9.214 8.813 10.051 -1.0274 1.3126 -2.1093 4230TIP3 H267314 9.100 8.738 10.115 -0.7869 2.2023 -0.5735 4231TIP3 OH267315 6.570 6.779 10.733 -0.1677 -0.0303 0.1100 4231TIP3 H167316 6.583 6.728 10.813 1.0244 0.5868 0.3250 4231TIP3 H267317 6.652 6.770 10.685 1.2516 3.9740 1.4758 4232TIP3 OH267318 5.154 1.893 9.289 -0.2782 0.3614 0.3267 4232TIP3 H167319 5.070 1.856 9.262 0.3996 -1.8697 1.0124 4232TIP3 H267320 5.187 1.831 9.354 1.5565 1.5931 0.6389 4233TIP3 OH267321 5.627 7.794 11.217 -0.3298 -0.1395 0.1660 4233TIP3 H167322 5.594 7.804 11.306 -0.0649 -1.0142 0.3709 4233TIP3 H267323 5.688 7.720 11.222 -1.6151 -1.3500 -1.0858 4234TIP3 OH267324 2.599 7.662 14.163 -0.5051 -0.4759 0.0826 4234TIP3 H167325 2.666 7.647 14.230 0.7698 -1.3467 -1.3073 4234TIP3 H267326 2.636 7.623 14.083 -2.1240 0.1816 -1.0460 4235TIP3 OH267327 9.741 11.414 13.883 -0.1070 0.0078 0.5617 4235TIP3 H167328 9.821 11.466 13.896 -1.3695 2.1629 0.0606 4235TIP3 H267329 9.772 11.335 13.837 1.4423 1.9568 -1.9972 4236TIP3 OH267330 5.815 1.939 10.616 -0.0322 -0.2618 0.4705 4236TIP3 H167331 5.772 2.020 10.587 2.7328 1.0205 -0.4164 4236TIP3 H267332 5.838 1.955 10.707 1.8636 0.6696 -0.1189 4237TIP3 OH267333 4.254 10.718 13.426 -0.1607 -0.0294 -0.3083 4237TIP3 H167334 4.182 10.782 13.418 -1.2152 -1.2217 -0.6109 4237TIP3 H267335 4.307 10.732 13.348 -2.4746 -1.9956 -2.3872 4238TIP3 OH267336 5.185 7.787 10.400 0.3245 0.5945 0.0710 4238TIP3 H167337 5.272 7.760 10.430 -0.2818 0.8848 2.2647 4238TIP3 H267338 5.166 7.866 10.450 -0.5866 1.4609 -1.5596 4239TIP3 OH267339 4.165 3.501 14.995 -0.3985 0.1532 -0.6349 4239TIP3 H167340 4.108 3.425 14.986 -3.0178 1.8668 0.2447 4239TIP3 H267341 4.141 3.558 14.921 0.2608 0.8698 -0.3133 4240TIP3 OH267342 10.544 6.520 15.215 -0.0997 -0.2673 -0.2216 4240TIP3 H167343 10.577 6.530 15.126 0.0734 -2.0665 -0.4066 4240TIP3 H267344 10.609 6.562 15.270 -1.5636 3.4660 -1.0149 4241TIP3 OH267345 9.870 11.067 10.869 -0.0036 0.1426 -0.3412 4241TIP3 H167346 9.925 11.003 10.913 0.3756 -0.1666 -1.2300 4241TIP3 H267347 9.886 11.052 10.776 -1.8827 -0.2228 -0.6512 4242TIP3 OH267348 4.918 8.412 8.109 0.0381 -0.1658 0.1142 4242TIP3 H167349 4.969 8.341 8.149 1.3150 1.1259 0.8913 4242TIP3 H267350 4.911 8.478 8.179 -0.5463 0.7614 -0.7928 4243TIP3 OH267351 4.969 1.890 10.696 -0.0400 -0.0248 -0.1935 4243TIP3 H167352 4.899 1.919 10.755 -0.6569 -0.4761 -0.6908 4243TIP3 H267353 4.973 1.795 10.708 1.5185 0.1398 0.9343 4244TIP3 OH267354 1.058 0.961 7.965 0.8262 0.3267 -0.2497 4244TIP3 H167355 1.062 0.868 7.945 1.5553 0.5179 -1.0834 4244TIP3 H267356 1.141 0.981 8.008 0.7348 0.6142 -0.2027 4245TIP3 OH267357 3.029 2.822 12.031 -0.2529 0.8381 -0.5242 4245TIP3 H167358 3.114 2.859 12.010 0.0647 0.9562 0.8561 4245TIP3 H267359 2.974 2.898 12.049 -0.3575 0.7276 -0.3767 4246TIP3 OH267360 11.002 2.220 7.714 0.5748 0.1096 0.5040 4246TIP3 H167361 10.912 2.248 7.698 0.4699 0.2697 1.3603 4246TIP3 H267362 10.993 2.137 7.762 0.8873 -0.6809 -0.7337 4247TIP3 OH267363 2.142 8.416 8.592 0.1659 -0.2072 -0.1185 4247TIP3 H167364 2.186 8.362 8.526 -0.6612 0.1722 -1.0020 4247TIP3 H267365 2.093 8.353 8.645 0.4250 -0.4641 -0.1786 4248TIP3 OH267366 6.600 9.591 13.574 -0.4633 -0.7725 -0.1205 4248TIP3 H167367 6.578 9.579 13.481 1.1423 -1.1933 -0.4669 4248TIP3 H267368 6.621 9.685 13.581 2.1899 -1.2240 -0.8663 4249TIP3 OH267369 6.148 7.045 10.026 -0.5051 0.1531 0.3060 4249TIP3 H167370 6.161 6.950 10.022 -0.3665 0.2045 -2.5490 4249TIP3 H267371 6.233 7.082 10.003 -0.9045 0.9231 0.0435 4250TIP3 OH267372 9.529 6.721 13.798 0.0064 0.0418 -0.6216 4250TIP3 H167373 9.558 6.737 13.888 0.9513 0.4886 -0.9932 4250TIP3 H267374 9.563 6.796 13.749 1.0842 -1.1043 -1.6858 4251TIP3 OH267375 5.258 8.890 14.239 0.0371 0.3877 0.1702 4251TIP3 H167376 5.283 8.868 14.149 -0.5081 -1.1876 0.3705 4251TIP3 H267377 5.227 8.807 14.276 -2.0595 1.4743 1.0496 4252TIP3 OH267378 5.119 3.142 7.872 -0.0337 -0.1333 0.3092 4252TIP3 H167379 5.029 3.157 7.843 0.2307 0.0230 -0.4385 4252TIP3 H267380 5.169 3.211 7.829 0.6761 -1.1082 -0.4583 4253TIP3 OH267381 8.412 1.712 10.442 -0.0230 -0.1220 0.0107 4253TIP3 H167382 8.499 1.676 10.423 0.3482 1.0632 -0.6708 4253TIP3 H267383 8.358 1.682 10.369 -0.2112 -0.8966 0.4574 4254TIP3 OH267384 11.169 11.397 10.313 0.5588 -0.6435 0.4515 4254TIP3 H167385 11.255 11.358 10.295 1.8126 1.0261 2.3994 4254TIP3 H267386 11.162 11.469 10.251 1.7469 0.7718 1.8859 4255TIP3 OH267387 4.887 4.903 11.180 -0.3017 0.2442 -0.1109 4255TIP3 H167388 4.956 4.967 11.168 1.0189 -1.1350 -0.2659 4255TIP3 H267389 4.807 4.947 11.151 0.0635 2.6952 2.2740 4256TIP3 OH267390 7.997 8.398 9.323 0.1804 0.2449 0.1145 4256TIP3 H167391 7.969 8.380 9.412 -0.4141 -2.5139 -0.5268 4256TIP3 H267392 7.964 8.486 9.305 -0.3902 0.5398 2.3089 4257TIP3 OH267393 6.802 4.086 10.409 0.5070 0.1610 0.5393 4257TIP3 H167394 6.897 4.086 10.401 0.4605 3.0956 -1.4146 4257TIP3 H267395 6.774 4.008 10.362 1.8919 0.1273 -0.2800 4258TIP3 OH267396 10.410 4.992 12.604 -0.1803 -0.0437 0.4502 4258TIP3 H167397 10.379 4.933 12.535 1.5662 -1.2686 0.6609 4258TIP3 H267398 10.464 5.056 12.558 0.6932 -0.6512 0.5995 4259TIP3 OH267399 5.866 1.036 7.468 -0.1834 -0.2634 -0.5795 4259TIP3 H167400 5.846 1.118 7.422 0.2657 0.1237 -0.0910 4259TIP3 H267401 5.782 0.990 7.472 -0.4059 0.0948 -1.0069 4260TIP3 OH267402 3.105 2.040 11.591 -0.4388 -0.1463 -0.8500 4260TIP3 H167403 3.181 2.094 11.572 0.3140 -1.0764 -0.5259 4260TIP3 H267404 3.133 1.950 11.572 -1.4739 -0.4995 -0.8041 4261TIP3 OH267405 10.908 3.127 8.554 1.0405 0.0184 -0.3584 4261TIP3 H167406 10.904 3.104 8.462 0.3974 -0.7614 -0.1433 4261TIP3 H267407 10.859 3.209 8.560 -0.5778 -0.9184 -0.4177 4262TIP3 OH267408 4.520 2.828 10.487 0.0754 -0.1092 -0.3875 4262TIP3 H167409 4.425 2.816 10.481 -0.0350 0.4525 0.0812 4262TIP3 H267410 4.531 2.897 10.553 0.8046 -0.0911 -0.5186 4263TIP3 OH267411 7.143 11.575 11.965 0.3542 0.9955 -0.0720 4263TIP3 H167412 7.211 11.514 11.995 -0.1456 -0.5429 -1.8140 4263TIP3 H267413 7.169 11.597 11.875 -0.5589 1.7363 -0.1674 4264TIP3 OH267414 7.781 4.739 8.379 -0.2553 -0.3946 -0.5749 4264TIP3 H167415 7.747 4.826 8.397 -1.0480 -0.7758 -0.2148 4264TIP3 H267416 7.799 4.740 8.285 -3.2733 -0.8312 -1.2639 4265TIP3 OH267417 2.625 3.973 9.782 -0.3587 -0.0045 0.4359 4265TIP3 H167418 2.633 4.036 9.854 0.7486 -0.2942 0.5851 4265TIP3 H267419 2.687 3.904 9.804 -0.0000 -0.1012 -0.8011 4266TIP3 OH267420 3.196 5.173 11.528 0.1050 -0.4789 -0.0458 4266TIP3 H167421 3.193 5.225 11.447 0.6541 -0.8455 -0.3105 4266TIP3 H267422 3.170 5.234 11.597 0.8961 0.1989 -0.3265 4267TIP3 OH267423 4.581 7.338 14.659 0.1005 -0.8524 0.2728 4267TIP3 H167424 4.518 7.282 14.614 -0.7292 -0.0884 0.4623 4267TIP3 H267425 4.573 7.315 14.751 -1.7380 0.9665 0.6279 4268TIP3 OH267426 5.581 6.889 11.004 0.1841 0.3426 0.0949 4268TIP3 H167427 5.564 6.944 10.928 -3.4524 1.1430 1.2553 4268TIP3 H267428 5.581 6.950 11.078 -1.0789 -0.8436 1.1309 4269TIP3 OH267429 8.988 9.773 12.551 0.2319 0.5355 0.4775 4269TIP3 H167430 9.001 9.728 12.468 -0.2561 -0.2847 0.8334 4269TIP3 H267431 9.045 9.850 12.546 -0.5029 1.0116 -0.9917 4270TIP3 OH267432 9.064 1.858 7.458 0.2543 0.6731 1.0112 4270TIP3 H167433 8.983 1.884 7.414 0.4308 1.0456 0.8973 4270TIP3 H267434 9.124 1.834 7.387 0.4895 1.1299 1.0469 4271TIP3 OH267435 0.306 8.666 12.320 -0.2113 0.4083 -0.1440 4271TIP3 H167436 0.390 8.689 12.361 -0.9978 -0.9602 2.5061 4271TIP3 H267437 0.307 8.711 12.236 2.2039 2.2765 0.7601 4272TIP3 OH267438 7.414 1.793 9.723 -0.4687 0.4373 -0.3049 4272TIP3 H167439 7.413 1.738 9.801 0.5479 1.3620 0.3943 4272TIP3 H267440 7.507 1.806 9.705 -0.6875 1.6840 -0.6122 4273TIP3 OH267441 10.712 4.586 13.883 -0.4767 0.0663 0.0603 4273TIP3 H167442 10.649 4.595 13.954 -0.8025 0.1301 -0.2317 4273TIP3 H267443 10.786 4.641 13.908 -1.2928 1.4474 -0.4313 4274TIP3 OH267444 0.760 3.875 8.808 -0.1116 0.2005 0.3817 4274TIP3 H167445 0.724 3.956 8.845 1.5270 1.1041 0.0645 4274TIP3 H267446 0.831 3.851 8.867 -2.1738 -2.5236 1.9792 4275TIP3 OH267447 9.842 2.255 8.913 0.5291 1.1837 -0.3770 4275TIP3 H167448 9.932 2.288 8.905 1.4321 -0.8913 0.5220 4275TIP3 H267449 9.790 2.316 8.860 2.6194 1.8086 -1.8781 4276TIP3 OH267450 4.892 11.468 12.283 0.4803 0.2391 -0.0332 4276TIP3 H167451 4.951 11.393 12.291 -0.9921 -1.0555 -0.6893 4276TIP3 H267452 4.829 11.456 12.354 -0.8062 -0.1629 -1.1974 4277TIP3 OH267453 6.402 3.660 13.580 -0.3100 -0.1302 0.0799 4277TIP3 H167454 6.372 3.730 13.523 0.6058 0.8743 0.8000 4277TIP3 H267455 6.383 3.691 13.669 -0.5256 -1.1052 0.3928 4278TIP3 OH267456 1.945 4.336 7.869 0.1517 0.0044 -0.2195 4278TIP3 H167457 1.966 4.243 7.857 0.9261 -0.0275 1.1637 4278TIP3 H267458 1.949 4.373 7.782 1.3254 -0.9733 -0.6055 4279TIP3 OH267459 1.428 4.617 12.411 0.0847 0.5494 -0.3445 4279TIP3 H167460 1.490 4.666 12.466 0.8214 -0.4110 -0.3081 4279TIP3 H267461 1.481 4.550 12.369 -1.1099 -1.0028 0.5404 4280TIP3 OH267462 3.053 10.905 8.944 -0.3374 0.1812 -0.5382 4280TIP3 H167463 3.134 10.883 8.989 0.0965 -0.6405 -1.6717 4280TIP3 H267464 3.037 10.997 8.967 0.7965 0.2868 -0.1105 4281TIP3 OH267465 0.411 8.653 8.528 0.2532 -0.1845 0.0022 4281TIP3 H167466 0.423 8.570 8.574 -0.2444 0.5351 1.5030 4281TIP3 H267467 0.496 8.670 8.488 1.4055 0.1199 2.3616 4282TIP3 OH267468 2.186 5.354 10.341 -0.4574 -0.1828 0.2652 4282TIP3 H167469 2.158 5.320 10.255 0.1438 -0.6522 0.2446 4282TIP3 H267470 2.122 5.421 10.363 -1.0891 -0.6368 -0.1769 4283TIP3 OH267471 0.788 6.785 9.643 -0.1737 0.9307 0.3466 4283TIP3 H167472 0.848 6.720 9.679 -0.4384 0.1688 -0.5523 4283TIP3 H267473 0.732 6.736 9.583 -0.1318 2.0400 -0.6583 4284TIP3 OH267474 10.578 2.769 13.028 0.2132 -0.5978 0.3015 4284TIP3 H167475 10.567 2.748 13.120 0.9759 0.1054 0.5625 4284TIP3 H267476 10.491 2.756 12.990 -0.7274 1.4008 1.5997 4285TIP3 OH267477 6.247 5.708 11.697 0.5868 0.5888 0.3653 4285TIP3 H167478 6.250 5.791 11.650 2.4934 -0.2502 -1.1067 4285TIP3 H267479 6.308 5.720 11.770 0.9893 0.4427 0.0569 4286TIP3 OH267480 3.773 2.615 14.881 0.2921 0.3807 -0.2422 4286TIP3 H167481 3.750 2.547 14.944 -2.4149 0.4974 -0.9581 4286TIP3 H267482 3.703 2.611 14.816 0.9814 2.7224 -1.2121 4287TIP3 OH267483 9.782 7.393 8.069 -0.1756 0.3327 -0.3874 4287TIP3 H167484 9.865 7.346 8.070 -0.2820 0.1209 -1.0570 4287TIP3 H267485 9.726 7.343 8.009 -2.1380 -1.7497 2.8832 4288TIP3 OH267486 1.837 4.734 10.835 0.0795 -0.0063 -0.2657 4288TIP3 H167487 1.799 4.654 10.800 -0.5440 -0.6248 1.6778 4288TIP3 H267488 1.891 4.768 10.764 3.3707 -4.0567 -0.1227 4289TIP3 OH267489 1.301 5.986 10.906 -1.0591 0.2199 0.3009 4289TIP3 H167490 1.339 5.976 10.819 -2.0522 0.5603 -0.1894 4289TIP3 H267491 1.374 5.970 10.966 -0.7525 -1.8434 -0.5416 4290TIP3 OH267492 5.304 10.562 12.503 -0.6371 -0.3872 -0.3701 4290TIP3 H167493 5.396 10.577 12.526 -0.7361 1.5268 -1.0516 4290TIP3 H267494 5.259 10.559 12.587 -0.2458 0.9374 -0.0920 4291TIP3 OH267495 5.319 2.311 14.661 -0.4029 -0.0515 0.2540 4291TIP3 H167496 5.277 2.397 14.652 -0.3533 -0.1965 -1.9540 4291TIP3 H267497 5.413 2.329 14.654 -0.4253 -0.3350 -0.9339 4292TIP3 OH267498 8.171 3.692 8.850 0.2233 0.4259 -0.2777 4292TIP3 H167499 8.152 3.769 8.903 0.8687 1.7589 -1.8947 4292TIP3 H267500 8.232 3.723 8.784 -1.0064 -0.9851 -2.1943 4293TIP3 OH267501 9.976 7.040 11.284 -0.4748 -0.2104 0.5502 4293TIP3 H167502 9.914 7.006 11.219 0.8776 -1.3165 -0.2338 4293TIP3 H267503 9.943 7.009 11.368 -0.4738 -1.6381 0.0484 4294TIP3 OH267504 2.407 2.029 12.447 0.1406 -0.0625 -0.3977 4294TIP3 H167505 2.413 1.993 12.358 0.8442 3.0282 -1.7169 4294TIP3 H267506 2.313 2.032 12.465 0.0179 -1.4015 -0.6903 4295TIP3 OH267507 10.253 8.626 9.732 0.5131 -0.3583 0.1174 4295TIP3 H167508 10.338 8.660 9.707 -0.2532 2.1087 0.5838 4295TIP3 H267509 10.240 8.656 9.822 -1.3864 0.5647 -0.3951 4296TIP3 OH267510 10.012 10.867 12.610 0.1540 -0.0032 -0.1173 4296TIP3 H167511 10.030 10.850 12.702 -2.5823 0.6746 0.6372 4296TIP3 H267512 10.076 10.933 12.584 3.1352 -2.5390 0.2567 4297TIP3 OH267513 9.003 4.952 8.398 0.3418 0.5703 0.1688 4297TIP3 H167514 8.921 4.903 8.397 1.3588 -1.2130 1.0265 4297TIP3 H267515 9.031 4.953 8.306 -1.3085 2.5163 -0.4155 4298TIP3 OH267516 3.090 8.306 10.395 0.0819 -0.2900 0.5898 4298TIP3 H167517 3.000 8.323 10.368 -1.7993 -2.7961 4.3778 4298TIP3 H267518 3.113 8.224 10.353 0.7235 0.3813 -0.4292 4299TIP3 OH267519 7.089 6.171 9.989 0.3743 0.1444 0.1844 4299TIP3 H167520 7.181 6.149 9.971 0.5318 0.7309 0.2714 4299TIP3 H267521 7.042 6.138 9.912 0.4909 -1.2504 0.6721 4300TIP3 OH267522 11.153 4.539 8.738 -0.2557 -0.2939 -0.0942 4300TIP3 H167523 11.209 4.609 8.703 -0.8437 -0.1849 -0.8284 4300TIP3 H267524 11.206 4.500 8.808 1.0991 -0.7461 -1.3010 4301TIP3 OH267525 1.986 10.436 12.092 0.7532 0.3184 -0.8504 4301TIP3 H167526 2.019 10.373 12.156 -0.8194 -0.0730 -0.3798 4301TIP3 H267527 1.925 10.386 12.039 -0.9875 1.5448 -0.0777 4302TIP3 OH267528 10.627 7.974 8.502 -0.4107 -0.1294 -0.0778 4302TIP3 H167529 10.687 8.039 8.538 -0.6614 -0.7089 1.4435 4302TIP3 H267530 10.679 7.926 8.438 1.4206 -1.8583 2.5134 4303TIP3 OH267531 11.484 0.186 11.033 1.0206 0.0133 0.1005 4303TIP3 H167532 11.411 0.203 11.093 0.9645 -2.0055 0.6657 4303TIP3 H267533 11.486 0.091 11.024 1.5060 0.2068 -2.5591 4304TIP3 OH267534 7.006 3.930 8.624 -0.3327 0.4358 0.0629 4304TIP3 H167535 7.061 3.853 8.638 1.6694 1.4914 -1.4571 4304TIP3 H267536 6.927 3.913 8.674 1.5631 -0.9530 2.8217 4305TIP3 OH267537 3.438 3.225 11.982 0.4240 0.3649 0.0378 4305TIP3 H167538 3.478 3.308 11.955 -0.1437 0.6847 0.1541 4305TIP3 H267539 3.508 3.178 12.026 1.0382 0.3212 -0.9793 4306TIP3 OH267540 11.576 6.440 7.987 0.8218 0.0748 -0.3053 4306TIP3 H167541 11.485 6.468 7.974 1.1060 1.2967 0.2499 4306TIP3 H267542 11.598 6.469 8.075 2.1293 0.8249 -0.8608 4307TIP3 OH267543 5.743 0.034 9.089 -0.1788 0.6660 0.6021 4307TIP3 H167544 5.684 0.010 9.160 -1.5648 0.7394 -0.4896 4307TIP3 H267545 5.688 0.038 9.012 1.2557 0.8028 -0.4606 4308TIP3 OH267546 0.950 10.577 14.644 0.1439 0.0386 0.1983 4308TIP3 H167547 1.018 10.511 14.626 0.6935 0.8526 -0.8956 4308TIP3 H267548 0.966 10.645 14.578 -1.0835 0.7520 0.6133 4309TIP3 OH267549 6.303 3.410 11.836 0.0106 0.5366 0.8351 4309TIP3 H167550 6.366 3.383 11.903 -0.6078 -1.9857 0.4875 4309TIP3 H267551 6.268 3.493 11.869 0.9981 0.2448 2.7687 4310TIP3 OH267552 3.728 0.550 11.527 0.0580 -0.0300 -1.0556 4310TIP3 H167553 3.779 0.620 11.486 -0.1621 0.3578 -0.6785 4310TIP3 H267554 3.638 0.569 11.500 0.1219 -0.8234 -1.8843 4311TIP3 OH267555 9.579 8.225 11.345 0.6448 0.2499 -0.4655 4311TIP3 H167556 9.596 8.244 11.437 0.8838 1.2285 -0.6986 4311TIP3 H267557 9.632 8.289 11.297 -0.8741 0.9536 -1.2567 4312TIP3 OH267558 1.146 11.331 11.432 0.0232 0.5201 0.2039 4312TIP3 H167559 1.116 11.369 11.349 -1.0573 -1.1763 -0.2257 4312TIP3 H267560 1.239 11.355 11.437 0.0511 0.8559 -1.3870 4313TIP3 OH267561 11.296 9.400 8.922 0.4486 -0.4830 -0.0076 4313TIP3 H167562 11.323 9.410 9.013 1.6241 0.5643 -0.4461 4313TIP3 H267563 11.207 9.364 8.927 0.8665 -1.4076 1.5257 4314TIP3 OH267564 3.907 3.327 9.364 -0.2220 0.1383 0.2828 4314TIP3 H167565 3.896 3.384 9.441 1.4293 -2.4715 2.6629 4314TIP3 H267566 3.818 3.299 9.342 -0.7121 0.6938 1.4542 4315TIP3 OH267567 9.362 6.890 14.157 -0.4089 -0.1958 -0.7546 4315TIP3 H167568 9.369 6.794 14.160 1.1954 -0.1254 -1.3583 4315TIP3 H267569 9.318 6.913 14.238 -0.2459 -1.4085 -0.3000 4316TIP3 OH267570 4.893 11.433 9.714 0.0637 0.1161 0.2473 4316TIP3 H167571 4.805 11.395 9.719 0.0658 -0.1703 -1.3343 4316TIP3 H267572 4.951 11.357 9.710 0.2675 0.2941 -0.2319 4317TIP3 OH267573 4.280 4.216 8.756 0.2900 -0.2273 0.2543 4317TIP3 H167574 4.235 4.138 8.726 1.5947 -0.7670 -0.3536 4317TIP3 H267575 4.321 4.190 8.839 -1.1688 0.5086 1.2498 4318TIP3 OH267576 2.247 8.332 9.216 -0.1511 0.5106 0.5489 4318TIP3 H167577 2.318 8.394 9.199 -0.2451 1.0982 2.1497 4318TIP3 H267578 2.172 8.369 9.169 -0.1439 1.5114 1.2794 4319TIP3 OH267579 0.856 3.052 10.281 0.1823 0.6170 -0.7259 4319TIP3 H167580 0.917 3.081 10.348 1.3854 -1.8636 -0.6489 4319TIP3 H267581 0.770 3.056 10.323 0.5807 1.6569 0.0277 4320TIP3 OH267582 1.611 3.667 6.790 0.5089 -0.6879 -0.0898 4320TIP3 H167583 1.597 3.596 6.727 1.0961 -0.7014 -0.2108 4320TIP3 H267584 1.523 3.699 6.809 0.1260 -2.1990 0.8610 4321TIP3 OH267585 10.925 8.491 14.748 0.2429 -0.0729 -0.6244 4321TIP3 H167586 11.014 8.457 14.758 0.2735 0.3416 0.6785 4321TIP3 H267587 10.931 8.583 14.775 -0.7189 -0.2471 0.2299 4322TIP3 OH267588 0.400 1.624 15.044 0.7139 0.2927 -0.1474 4322TIP3 H167589 0.346 1.684 15.094 2.9616 1.1328 1.4166 4322TIP3 H267590 0.397 1.542 15.094 1.6829 0.6558 0.5298 4323TIP3 OH267591 10.675 8.220 7.801 0.0736 -0.1200 0.1338 4323TIP3 H167592 10.675 8.225 7.705 0.7383 1.2192 0.1762 4323TIP3 H267593 10.621 8.294 7.828 0.9122 0.2695 0.7948 4324TIP3 OH267594 11.462 4.480 8.535 0.0168 0.4729 -0.4754 4324TIP3 H167595 11.497 4.569 8.528 1.0108 0.1068 -0.4317 4324TIP3 H267596 11.538 4.427 8.563 -0.9930 -0.0534 1.5108 4325TIP3 OH267597 3.753 1.046 9.632 0.4119 0.0022 0.2848 4325TIP3 H167598 3.738 1.129 9.587 0.8547 -0.0416 0.0522 4325TIP3 H267599 3.784 0.987 9.563 2.0677 0.2025 0.8174 4326TIP3 OH267600 0.722 10.514 13.944 0.2301 -0.0515 0.4985 4326TIP3 H167601 0.699 10.531 13.853 0.4919 -0.5332 0.3358 4326TIP3 H267602 0.685 10.587 13.993 0.7961 0.6331 -0.0879 4327TIP3 OH267603 9.946 7.318 8.612 -0.0001 0.8631 -0.2827 4327TIP3 H167604 10.030 7.325 8.657 0.4473 0.6105 -1.0704 4327TIP3 H267605 9.939 7.398 8.561 0.8423 -0.1177 -2.0154 4328TIP3 OH267606 6.592 10.438 11.663 0.3425 0.2458 0.2528 4328TIP3 H167607 6.630 10.460 11.579 1.6406 -0.9208 0.4942 4328TIP3 H267608 6.611 10.513 11.719 -0.8952 1.2089 -0.5793 4329TIP3 OH267609 0.118 8.821 8.194 -0.3442 -0.0733 0.6330 4329TIP3 H167610 0.104 8.780 8.280 -2.0707 1.1976 1.0107 4329TIP3 H267611 0.034 8.812 8.150 0.0330 0.7637 -0.2735 4330TIP3 OH267612 8.277 10.567 9.198 -0.0293 0.0988 -0.0792 4330TIP3 H167613 8.342 10.577 9.129 0.4898 0.6317 0.4751 4330TIP3 H267614 8.284 10.475 9.224 -0.4232 -0.1798 -0.9057 4331TIP3 OH267615 5.507 5.460 7.911 0.0457 0.0895 -0.5857 4331TIP3 H167616 5.537 5.541 7.870 -0.6522 0.0676 -1.1537 4331TIP3 H267617 5.461 5.489 7.990 2.6345 0.0677 1.0683 4332TIP3 OH267618 8.110 7.058 9.299 0.6081 0.0758 0.1575 4332TIP3 H167619 8.023 7.098 9.303 -0.0727 -1.1151 -1.7491 4332TIP3 H267620 8.096 6.968 9.329 0.9720 -0.4069 -1.0925 4333TIP3 OH267621 0.384 2.578 11.427 0.2876 0.0961 0.2162 4333TIP3 H167622 0.373 2.494 11.381 -2.5897 -0.0798 1.0283 4333TIP3 H267623 0.377 2.644 11.359 1.4648 -0.2667 -0.2792 4334TIP3 OH267624 0.702 11.538 11.326 0.8169 0.2339 0.4481 4334TIP3 H167625 0.715 11.478 11.252 0.9343 1.6255 -0.7125 4334TIP3 H267626 0.685 11.480 11.400 0.5747 -1.2290 -0.6764 4335TIP3 OH267627 10.826 6.605 12.012 0.5513 -0.2291 -0.2272 4335TIP3 H167628 10.750 6.551 12.035 0.2583 0.8085 1.3645 4335TIP3 H267629 10.894 6.541 11.991 -0.0084 -1.2191 0.8472 4336TIP3 OH267630 5.845 3.566 12.878 0.2025 0.2329 -0.0440 4336TIP3 H167631 5.784 3.602 12.814 0.2197 0.7428 0.2185 4336TIP3 H267632 5.866 3.478 12.846 0.0197 0.3927 -0.5992 4337TIP3 OH267633 8.991 4.112 9.733 -0.3562 -0.8281 0.0053 4337TIP3 H167634 8.936 4.038 9.707 -0.3221 -0.0404 -2.6209 4337TIP3 H267635 8.951 4.188 9.691 -0.3483 0.7018 2.5729 4338TIP3 OH267636 7.964 1.700 8.229 -0.1570 -0.1995 0.0086 4338TIP3 H167637 8.045 1.675 8.272 -0.2185 -1.3409 -0.5014 4338TIP3 H267638 7.905 1.626 8.244 -0.6829 0.0624 -0.7096 4339TIP3 OH267639 2.121 3.472 11.256 0.5904 0.5577 -0.2514 4339TIP3 H167640 2.210 3.500 11.276 0.4420 1.0598 -0.2801 4339TIP3 H267641 2.066 3.526 11.313 0.1880 1.6839 -1.6414 4340TIP3 OH267642 10.377 8.015 13.314 -0.4873 0.4237 -0.7600 4340TIP3 H167643 10.408 8.063 13.237 1.2193 0.4659 -0.0938 4340TIP3 H267644 10.336 8.082 13.369 1.5358 1.1337 -0.0100 4341TIP3 OH267645 0.194 6.904 8.478 0.3131 -0.0123 -0.9864 4341TIP3 H167646 0.265 6.870 8.423 0.9473 -1.0228 0.3848 4341TIP3 H267647 0.125 6.838 8.471 0.8562 -0.7709 0.2888 4342TIP3 OH267648 4.538 0.624 13.139 -0.4168 -0.3988 0.1984 4342TIP3 H167649 4.572 0.671 13.063 -0.4199 -0.0679 0.4010 4342TIP3 H267650 4.538 0.532 13.113 0.1554 -0.3491 0.0171 4343TIP3 OH267651 3.757 7.809 9.287 -0.1536 0.4173 -0.6449 4343TIP3 H167652 3.833 7.770 9.244 0.2999 -0.6437 1.0310 4343TIP3 H267653 3.741 7.753 9.363 -1.5831 1.5972 -0.0283 4344TIP3 OH267654 8.092 6.827 9.922 0.2265 0.4070 0.8326 4344TIP3 H167655 8.186 6.836 9.940 0.5000 1.5974 -0.8696 4344TIP3 H267656 8.079 6.878 9.842 -2.2755 2.1403 2.2107 4345TIP3 OH267657 4.158 10.277 10.259 -0.0917 0.1750 0.1728 4345TIP3 H167658 4.070 10.255 10.288 -0.5177 0.7397 -0.6612 4345TIP3 H267659 4.171 10.368 10.286 0.0364 0.2581 -0.1557 4346TIP3 OH267660 2.015 7.970 12.723 0.3077 -0.1102 -0.4025 4346TIP3 H167661 1.954 7.913 12.770 0.0566 0.2159 -0.3232 4346TIP3 H267662 1.961 8.044 12.695 0.2201 -0.7512 -2.0505 4347TIP3 OH267663 10.396 3.449 8.186 1.1426 0.4425 -0.7844 4347TIP3 H167664 10.330 3.451 8.116 -2.6458 -1.9343 2.2585 4347TIP3 H267665 10.431 3.538 8.189 -2.8517 2.2948 -2.0463 4348TIP3 OH267666 6.255 10.604 7.541 0.2352 0.4589 0.0618 4348TIP3 H167667 6.204 10.610 7.460 0.2564 -0.3745 -0.0219 4348TIP3 H267668 6.308 10.525 7.530 -0.9361 -0.5987 1.5517 4349TIP3 OH267669 6.593 5.250 11.726 0.1223 0.2228 -0.0737 4349TIP3 H167670 6.659 5.241 11.657 0.1583 0.9998 -0.1439 4349TIP3 H267671 6.571 5.343 11.727 -0.9060 -0.0099 0.0176 4350TIP3 OH267672 1.096 0.269 7.960 -0.0250 0.2578 -0.1943 4350TIP3 H167673 1.044 0.328 7.906 -0.5644 0.3782 0.4578 4350TIP3 H267674 1.084 0.300 8.049 0.2222 -0.4318 0.0853 4351TIP3 OH267675 7.181 2.152 9.191 0.3180 0.4595 -0.6577 4351TIP3 H167676 7.158 2.175 9.281 -0.8474 0.5330 -0.9594 4351TIP3 H267677 7.114 2.194 9.137 0.7942 0.1209 -1.5421 4352TIP3 OH267678 5.806 4.125 9.654 0.6027 0.4261 0.0384 4352TIP3 H167679 5.716 4.102 9.678 1.2184 -0.0089 2.0971 4352TIP3 H267680 5.851 4.041 9.647 0.7080 0.5815 -1.8737 4353TIP3 OH267681 2.343 0.573 14.818 0.4993 -0.5267 -0.1550 4353TIP3 H167682 2.427 0.614 14.798 -0.2126 0.1201 -2.0532 4353TIP3 H267683 2.339 0.571 14.913 1.6182 1.6345 -0.0063 4354TIP3 OH267684 8.938 9.541 11.744 -0.2940 -0.5663 -0.3889 4354TIP3 H167685 8.854 9.508 11.712 0.3244 -1.3518 -1.2786 4354TIP3 H267686 8.978 9.466 11.788 -0.7941 0.2979 1.6164 4355TIP3 OH267687 11.003 11.383 11.133 -0.0553 -0.5940 0.0083 4355TIP3 H167688 10.959 11.312 11.086 -1.5393 0.2143 0.1100 4355TIP3 H267689 11.076 11.408 11.077 -1.5066 0.0447 -1.6921 4356TIP3 OH267690 0.826 1.665 12.367 -0.1891 -0.4777 -0.0700 4356TIP3 H167691 0.914 1.645 12.335 0.2712 -0.2463 1.0104 4356TIP3 H267692 0.824 1.629 12.455 -0.8189 0.4399 0.3046 4357TIP3 OH267693 5.148 10.451 9.284 0.8724 0.0312 -0.0435 4357TIP3 H167694 5.058 10.445 9.316 -0.0492 -0.6068 -2.4837 4357TIP3 H267695 5.189 10.370 9.315 0.1475 -0.3811 -0.1159 4358TIP3 OH267696 11.002 9.556 14.117 -0.5243 0.9228 0.7982 4358TIP3 H167697 10.963 9.590 14.036 0.8357 -2.5376 -1.5028 4358TIP3 H267698 11.073 9.499 14.088 0.4687 0.0032 4.5078 4359TIP3 OH267699 4.907 3.951 12.682 0.0603 -0.3096 0.4429 4359TIP3 H167700 4.831 3.999 12.713 -0.3465 -2.4983 3.3347 4359TIP3 H267701 4.875 3.898 12.609 -0.8193 -0.1448 0.7039 4360TIP3 OH267702 0.059 7.636 10.419 0.0055 0.0873 0.4389 4360TIP3 H167703 0.014 7.717 10.393 -0.0996 -0.1066 0.0161 4360TIP3 H267704 0.115 7.663 10.492 0.5057 0.6968 -0.1562 4361TIP3 OH267705 11.095 4.483 10.495 0.7634 0.0546 -0.0929 4361TIP3 H167706 11.137 4.555 10.541 -0.9807 0.0126 1.7017 4361TIP3 H267707 11.148 4.406 10.516 0.5481 0.2108 1.0714 4362TIP3 OH267708 3.137 8.960 13.683 -0.1517 -0.3275 -0.1713 4362TIP3 H167709 3.153 8.968 13.589 -0.0733 0.2471 -0.1122 4362TIP3 H267710 3.190 9.030 13.722 1.8086 -2.0848 0.5098 4363TIP3 OH267711 7.234 10.363 14.707 0.0909 -0.2836 -0.3619 4363TIP3 H167712 7.182 10.317 14.772 0.7067 2.6137 2.4271 4363TIP3 H267713 7.325 10.345 14.731 0.3275 0.6033 -0.5372 4364TIP3 OH267714 1.360 9.730 11.719 -0.8748 -0.0289 0.1344 4364TIP3 H167715 1.393 9.731 11.809 0.0362 2.1826 -0.1649 4364TIP3 H267716 1.425 9.682 11.669 0.3530 1.5544 0.1276 4365TIP3 OH267717 10.957 3.054 9.734 -0.6844 0.3779 0.8148 4365TIP3 H167718 10.910 2.971 9.728 -1.0662 0.6319 0.1310 4365TIP3 H267719 11.011 3.058 9.655 -0.6922 0.7920 0.8236 4366TIP3 OH267720 2.872 4.027 9.230 -0.3652 -0.2303 0.4622 4366TIP3 H167721 2.906 4.028 9.141 1.2422 -2.8615 0.9301 4366TIP3 H267722 2.908 4.106 9.271 2.1919 -0.9680 -0.1798 4367TIP3 OH267723 10.325 3.111 8.632 -0.5415 -0.3643 -0.3751 4367TIP3 H167724 10.246 3.132 8.582 -1.8112 -1.6849 1.0103 4367TIP3 H267725 10.311 3.023 8.665 -0.4130 0.8419 3.4226 4368TIP3 OH267726 4.734 7.203 13.687 -0.0165 0.1373 -0.5583 4368TIP3 H167727 4.776 7.277 13.644 2.2621 -1.8557 -2.0037 4368TIP3 H267728 4.683 7.161 13.618 0.2385 -0.7032 -0.2408 4369TIP3 OH267729 7.014 2.116 11.165 -0.2518 0.6181 0.0184 4369TIP3 H167730 7.028 2.173 11.089 0.3931 0.2019 -0.1822 4369TIP3 H267731 7.100 2.112 11.208 -0.4491 0.3084 0.3927 4370TIP3 OH267732 6.920 8.939 10.652 -0.6079 0.2081 0.0259 4370TIP3 H167733 6.847 8.940 10.590 0.1573 2.4755 -0.9150 4370TIP3 H267734 6.877 8.946 10.738 -1.5393 0.9319 -0.4742 4371TIP3 OH267735 10.966 0.023 9.141 -0.1133 0.9181 0.1130 4371TIP3 H167736 10.969 0.023 9.237 -0.0658 1.8629 0.1245 4371TIP3 H267737 11.048 -0.018 9.115 1.0285 2.8520 0.4941 4372TIP3 OH267738 8.867 0.593 10.290 -0.4855 0.1423 0.1037 4372TIP3 H167739 8.932 0.623 10.354 0.9160 -1.4120 -0.5223 4372TIP3 H267740 8.785 0.631 10.321 0.5309 1.3457 1.4974 4373TIP3 OH267741 7.605 5.928 8.062 0.2800 -0.0362 -0.6165 4373TIP3 H167742 7.656 6.008 8.075 -2.2563 1.5828 0.0219 4373TIP3 H267743 7.537 5.931 8.129 -0.4331 -2.3100 -1.1423 4374TIP3 OH267744 2.475 11.533 9.925 -0.1791 0.3106 0.1316 4374TIP3 H167745 2.408 11.498 9.983 -0.7341 -0.2899 -0.8505 4374TIP3 H267746 2.436 11.528 9.838 1.1344 -0.0193 -0.4510 4375TIP3 OH267747 10.118 2.627 12.227 -0.1307 0.0821 -0.0599 4375TIP3 H167748 10.132 2.663 12.139 -0.2133 -0.8836 -0.4737 4375TIP3 H267749 10.087 2.702 12.278 -0.6231 0.5353 -0.9976 4376TIP3 OH267750 10.955 8.337 11.697 -0.1919 0.0101 0.9576 4376TIP3 H167751 11.005 8.412 11.666 -1.4661 0.4877 -0.0326 4376TIP3 H267752 10.875 8.338 11.645 -0.8943 -1.1759 1.9512 4377TIP3 OH267753 5.145 8.090 8.988 0.2888 0.2800 0.0636 4377TIP3 H167754 5.147 7.996 9.004 0.2298 0.6271 2.4298 4377TIP3 H267755 5.235 8.113 8.966 0.0042 -0.5251 -2.2304 4378TIP3 OH267756 2.492 3.516 13.896 -0.4653 0.3306 0.3573 4378TIP3 H167757 2.484 3.544 13.805 -0.9592 1.3658 0.7010 4378TIP3 H267758 2.410 3.544 13.937 -0.8297 -1.3209 0.8291 4379TIP3 OH267759 7.764 9.879 9.017 -0.0751 0.3196 0.4417 4379TIP3 H167760 7.758 9.784 9.008 -0.9394 0.4666 -0.7626 4379TIP3 H267761 7.834 9.892 9.080 1.4465 -1.0802 -0.8638 4380TIP3 OH267762 0.459 2.037 13.658 0.6167 -0.4987 0.1308 4380TIP3 H167763 0.455 2.067 13.568 -0.6152 -0.4377 0.1980 4380TIP3 H267764 0.546 2.064 13.688 0.2845 1.2661 -0.4076 4381TIP3 OH267765 0.821 8.839 8.129 -0.1934 -0.0064 -0.3331 4381TIP3 H167766 0.851 8.768 8.185 0.1095 1.2619 1.1541 4381TIP3 H267767 0.899 8.867 8.081 0.1129 0.5783 0.4979 4382TIP3 OH267768 7.727 5.546 9.744 0.1885 -0.2605 -0.1310 4382TIP3 H167769 7.729 5.531 9.838 1.3417 1.9900 0.2489 4382TIP3 H267770 7.647 5.597 9.729 0.5707 0.3262 -0.1999 4383TIP3 OH267771 6.914 5.942 11.977 0.3221 -0.3329 0.2617 4383TIP3 H167772 6.862 5.863 11.962 1.2396 -0.6152 -1.8381 4383TIP3 H267773 6.852 6.005 12.015 -1.7228 -0.5467 -2.4103 4384TIP3 OH267774 6.484 4.323 9.274 0.1098 -0.5386 -0.4314 4384TIP3 H167775 6.454 4.241 9.235 -0.3976 0.6321 -2.6474 4384TIP3 H267776 6.448 4.391 9.217 -1.0941 1.3641 2.3749 4385TIP3 OH267777 3.241 5.578 9.796 0.2962 -0.4558 -0.4244 4385TIP3 H167778 3.240 5.487 9.825 -1.2351 -0.0685 0.9136 4385TIP3 H267779 3.165 5.586 9.738 0.6282 -0.1123 -0.8155 4386TIP3 OH267780 11.434 6.577 15.013 -0.3181 0.0202 -0.7714 4386TIP3 H167781 11.470 6.488 15.017 0.2188 0.1964 3.7444 4386TIP3 H267782 11.342 6.564 14.991 -0.6361 -1.9316 1.2988 4387TIP3 OH267783 10.812 9.166 10.810 -0.8559 0.1632 -0.5076 4387TIP3 H167784 10.737 9.223 10.829 -2.0676 -1.5785 0.1482 4387TIP3 H267785 10.849 9.144 10.895 0.2608 0.7632 -0.8114 4388TIP3 OH267786 3.838 7.911 10.300 0.0507 0.6050 -0.2001 4388TIP3 H167787 3.840 7.927 10.395 -0.6104 0.8029 -0.2106 4388TIP3 H267788 3.822 7.997 10.262 1.6582 0.7552 -0.5863 4389TIP3 OH267789 11.302 7.727 8.533 -0.0090 -0.5794 0.1557 4389TIP3 H167790 11.298 7.751 8.625 0.9250 0.5353 -0.0782 4389TIP3 H267791 11.244 7.789 8.489 1.8045 0.8356 -0.3496 4390TIP3 OH267792 5.187 7.576 7.377 -0.5450 0.6232 0.2460 4390TIP3 H167793 5.171 7.609 7.465 0.0332 -2.0543 1.4335 4390TIP3 H267794 5.110 7.523 7.356 -0.4226 0.7799 -0.6604 4391TIP3 OH267795 4.435 8.774 9.360 0.5189 -0.1234 -0.0335 4391TIP3 H167796 4.361 8.753 9.416 -1.2343 0.3295 -2.0545 4391TIP3 H267797 4.429 8.712 9.287 1.2842 0.8388 -0.9582 4392TIP3 OH267798 11.284 5.822 10.386 -0.2666 0.2843 -0.2416 4392TIP3 H167799 11.342 5.896 10.406 1.5938 -1.5530 1.8786 4392TIP3 H267800 11.205 5.839 10.437 0.4631 0.4810 0.8670 4393TIP3 OH267801 4.696 5.331 9.919 -0.1148 -0.3138 0.2396 4393TIP3 H167802 4.761 5.285 9.865 0.6203 0.7598 0.1608 4393TIP3 H267803 4.623 5.347 9.859 0.3684 0.1755 -0.2282 4394TIP3 OH267804 2.031 7.838 8.266 -0.0388 -0.0040 -1.0421 4394TIP3 H167805 1.982 7.767 8.307 1.2576 0.1815 0.9490 4394TIP3 H267806 2.103 7.795 8.221 -1.6033 -0.2304 -3.5201 4395TIP3 OH267807 3.796 5.113 14.368 -0.3556 -0.0043 0.1744 4395TIP3 H167808 3.882 5.150 14.387 -0.1103 -0.3411 -0.2527 4395TIP3 H267809 3.760 5.090 14.454 -0.9237 2.0669 0.5553 4396TIP3 OH267810 3.422 8.556 9.079 -0.0852 0.0624 0.5492 4396TIP3 H167811 3.426 8.545 9.174 -0.1779 -5.3251 0.2420 4396TIP3 H267812 3.498 8.609 9.058 -0.2962 1.8321 3.5595 4397TIP3 OH267813 4.305 8.884 9.136 -0.1628 -0.7472 0.6438 4397TIP3 H167814 4.363 8.895 9.211 1.1430 1.6863 -0.6083 4397TIP3 H267815 4.293 8.972 9.101 -1.7149 -1.6438 -1.3039 4398TIP3 OH267816 5.595 2.998 9.510 0.2188 -0.2214 -0.1559 4398TIP3 H167817 5.514 2.954 9.535 -0.1070 -0.2747 -1.2639 4398TIP3 H267818 5.657 2.927 9.494 0.2929 -0.2044 0.0554 4399TIP3 OH267819 11.378 2.932 14.049 -0.5284 0.0245 -0.0643 4399TIP3 H167820 11.326 3.000 14.005 -0.7540 -0.2139 -0.1699 4399TIP3 H267821 11.321 2.898 14.118 -0.5059 -0.2174 -0.1607 4400TIP3 OH267822 4.781 0.418 10.521 -0.0301 -0.0348 0.5472 4400TIP3 H167823 4.757 0.327 10.507 -1.9487 0.4725 0.2531 4400TIP3 H267824 4.705 0.457 10.565 0.5343 1.5334 0.2131 4401TIP3 OH267825 10.824 9.820 10.144 0.0169 -0.1036 0.1486 4401TIP3 H167826 10.829 9.727 10.169 -0.0181 0.1308 1.0342 4401TIP3 H267827 10.759 9.822 10.073 0.7129 -0.8896 -0.5445 4402TIP3 OH267828 3.025 5.812 9.734 -0.4374 -0.5096 0.2646 4402TIP3 H167829 3.038 5.717 9.739 0.3734 -0.3728 0.8297 4402TIP3 H267830 2.934 5.822 9.705 -1.3270 -1.4640 2.5200 4403TIP3 OH267831 11.342 10.371 10.680 -0.5729 -0.7612 -0.7901 4403TIP3 H167832 11.417 10.404 10.730 -0.1661 -1.0679 -1.1863 4403TIP3 H267833 11.377 10.353 10.593 -1.1004 -0.9404 -0.9719 4404TIP3 OH267834 9.339 6.990 7.428 0.5793 -0.3923 0.1300 4404TIP3 H167835 9.410 6.947 7.476 1.2759 0.7562 0.1732 4404TIP3 H267836 9.324 7.073 7.474 0.1995 0.0347 -0.7131 4405TIP3 OH267837 0.406 5.656 8.156 -0.1756 -0.0663 -0.6076 4405TIP3 H167838 0.339 5.710 8.198 -0.4427 -0.5765 -0.3722 4405TIP3 H267839 0.356 5.590 8.107 0.1514 -1.2852 0.6515 4406TIP3 OH267840 6.919 5.406 15.691 -0.8066 -0.1008 0.3177 4406TIP3 H167841 6.888 5.344 15.757 0.8872 -0.8339 0.4723 4406TIP3 H267842 6.983 5.460 15.736 0.6934 -0.8862 -0.7976 4407TIP3 OH267843 8.227 9.554 9.858 0.7376 0.1892 0.5914 4407TIP3 H167844 8.163 9.505 9.910 0.4587 0.8325 0.8549 4407TIP3 H267845 8.308 9.549 9.909 0.4712 0.8009 1.0911 4408TIP3 OH267846 6.426 9.090 12.493 0.1254 -0.2668 -0.1610 4408TIP3 H167847 6.417 9.183 12.513 -0.2881 -0.0985 -1.0618 4408TIP3 H267848 6.497 9.085 12.430 0.2421 -0.5779 -0.0070 4409TIP3 OH267849 1.745 5.637 8.074 1.3976 -0.5854 0.2279 4409TIP3 H167850 1.743 5.542 8.066 -2.2022 -0.5888 -0.4347 4409TIP3 H267851 1.751 5.669 7.984 -1.6037 -0.3403 0.0040 4410TIP3 OH267852 1.545 6.742 7.968 -0.1667 -0.2019 -0.2388 4410TIP3 H167853 1.559 6.742 8.063 1.5436 -2.6280 -0.3896 4410TIP3 H267854 1.627 6.776 7.932 -0.0444 -1.0920 -0.8495 4411TIP3 OH267855 0.241 7.648 14.786 -0.3029 0.0912 -0.5736 4411TIP3 H167856 0.220 7.572 14.841 0.3901 0.0924 -0.3007 4411TIP3 H267857 0.229 7.723 14.843 -0.4359 0.1516 -0.6808 4412TIP3 OH267858 10.559 5.813 9.402 0.0730 -0.0774 0.0242 4412TIP3 H167859 10.472 5.842 9.431 0.3329 2.0269 -1.1145 4412TIP3 H267860 10.618 5.883 9.430 0.9338 0.0043 -1.8618 4413TIP3 OH267861 1.611 3.184 8.770 0.5952 -0.2456 -0.0087 4413TIP3 H167862 1.661 3.257 8.806 -0.3969 1.0657 -1.1602 4413TIP3 H267863 1.533 3.178 8.826 0.8425 -0.6718 0.2970 4414TIP3 OH267864 4.002 3.998 9.165 -0.4125 0.1930 0.7216 4414TIP3 H167865 4.097 4.007 9.161 -0.3474 -0.7719 -0.7512 4414TIP3 H267866 3.982 3.994 9.258 0.7793 2.1976 1.1218 4415TIP3 OH267867 7.934 9.170 12.581 -0.0633 0.3712 -0.2701 4415TIP3 H167868 7.964 9.087 12.619 -0.0693 -0.4595 -1.9735 4415TIP3 H267869 7.864 9.144 12.521 0.4052 1.5234 -1.3439 4416TIP3 OH267870 7.201 1.253 14.520 0.2301 0.4165 -0.0680 4416TIP3 H167871 7.265 1.237 14.451 0.8450 0.4003 0.4919 4416TIP3 H267872 7.134 1.185 14.507 1.4847 -1.0198 0.6992 4417TIP3 OH267873 8.205 11.118 9.168 0.0072 0.2394 -0.0185 4417TIP3 H167874 8.224 11.058 9.096 -0.8793 0.7413 -0.6906 4417TIP3 H267875 8.263 11.090 9.239 0.2491 -0.8297 -0.6216 4418TIP3 OH267876 7.315 8.749 11.261 0.0572 -0.1083 0.6785 4418TIP3 H167877 7.308 8.845 11.261 -1.0124 -0.1374 -1.1240 4418TIP3 H267878 7.320 8.726 11.168 -0.0925 -1.8374 1.0697 4419TIP3 OH267879 1.372 11.285 12.453 0.3940 0.3514 -0.1019 4419TIP3 H167880 1.353 11.326 12.538 -2.3513 -0.1659 -0.3608 4419TIP3 H267881 1.335 11.346 12.389 2.0654 0.5306 -0.9375 4420TIP3 OH267882 4.468 4.805 11.706 0.4137 0.2933 -0.2210 4420TIP3 H167883 4.385 4.846 11.730 -0.4552 -1.6394 0.2591 4420TIP3 H267884 4.531 4.842 11.767 -0.8785 -1.0587 2.0685 4421TIP3 OH267885 0.521 0.542 9.258 0.3999 0.2398 0.5280 4421TIP3 H167886 0.523 0.596 9.179 -0.5023 0.9193 0.9549 4421TIP3 H267887 0.433 0.554 9.294 -0.0257 -1.8998 0.3814 4422TIP3 OH267888 4.880 1.743 13.445 0.3200 0.3134 0.3457 4422TIP3 H167889 4.869 1.724 13.538 1.0472 0.6744 0.5081 4422TIP3 H267890 4.974 1.737 13.430 0.2236 0.4149 -0.3361 4423TIP3 OH267891 6.096 1.322 7.446 -0.1368 0.0949 0.0219 4423TIP3 H167892 6.106 1.233 7.482 0.3566 0.3343 0.4870 4423TIP3 H267893 6.069 1.375 7.522 1.0284 0.6334 0.0732 4424TIP3 OH267894 2.437 10.789 8.320 0.2512 0.4360 -0.1321 4424TIP3 H167895 2.370 10.831 8.267 0.9217 0.5718 -0.8998 4424TIP3 H267896 2.409 10.697 8.327 -0.5077 0.7042 0.3848 4425TIP3 OH267897 4.411 10.051 11.609 0.4255 -0.3972 -0.1816 4425TIP3 H167898 4.377 10.018 11.692 1.9116 -0.2508 0.5172 4425TIP3 H267899 4.429 10.143 11.625 -0.0538 -0.1625 -0.9346 4426TIP3 OH267900 1.482 7.891 10.768 0.4262 0.1346 -0.0727 4426TIP3 H167901 1.483 7.806 10.812 0.5736 -0.3069 -0.9223 4426TIP3 H267902 1.531 7.949 10.827 0.2766 -0.3452 0.5332 4427TIP3 OH267903 10.181 10.877 9.028 0.0422 -0.0138 0.2644 4427TIP3 H167904 10.201 10.927 8.949 0.2902 -2.7201 -1.5009 4427TIP3 H267905 10.155 10.944 9.093 2.1651 2.5257 -1.2971 4428TIP3 OH267906 4.145 10.012 10.963 -0.9464 0.2244 -0.3599 4428TIP3 H167907 4.182 9.924 10.971 0.7050 0.9916 0.9005 4428TIP3 H267908 4.110 10.016 10.874 0.3712 -1.1656 -0.9650 4429TIP3 OH267909 5.942 4.240 10.280 0.5964 -0.3286 -0.1831 4429TIP3 H167910 5.954 4.147 10.298 -0.9593 -0.0378 2.9430 4429TIP3 H267911 5.970 4.284 10.361 -0.1363 1.8021 -1.0202 4430TIP3 OH267912 3.613 7.601 8.230 -0.1275 -0.1309 -0.0758 4430TIP3 H167913 3.558 7.669 8.269 -0.9725 -1.3689 0.9742 4430TIP3 H267914 3.632 7.541 8.302 3.1497 0.5418 -0.2258 4431TIP3 OH267915 2.624 4.096 11.334 0.3105 0.2563 0.3846 4431TIP3 H167916 2.632 4.024 11.272 -0.0838 -0.0482 0.6752 4431TIP3 H267917 2.705 4.146 11.325 0.7289 -0.4089 0.4084 4432TIP3 OH267918 2.887 10.351 13.399 0.2198 0.3341 0.3183 4432TIP3 H167919 2.978 10.370 13.421 -0.1419 0.7641 1.4744 4432TIP3 H267920 2.873 10.261 13.428 0.2263 0.3148 0.2638 4433TIP3 OH267921 9.507 6.800 8.000 0.3477 0.0583 0.2682 4433TIP3 H167922 9.547 6.742 8.064 -0.4176 -0.5824 0.1832 4433TIP3 H267923 9.544 6.773 7.916 0.6491 0.2757 0.3315 4434TIP3 OH267924 0.832 2.200 8.412 -0.2214 -0.1549 0.1481 4434TIP3 H167925 0.901 2.263 8.432 0.2722 -1.1928 1.9187 4434TIP3 H267926 0.869 2.144 8.344 0.5441 -0.4553 0.8009 4435TIP3 OH267927 10.816 8.955 7.993 -0.0092 -0.1572 -0.0489 4435TIP3 H167928 10.735 8.970 7.945 -1.1790 2.7743 2.5072 4435TIP3 H267929 10.882 9.004 7.944 -1.0458 2.2232 0.7655 4436TIP3 OH267930 1.728 7.608 12.711 0.4926 -0.2318 0.2120 4436TIP3 H167931 1.782 7.684 12.688 1.7291 -0.8921 0.8805 4436TIP3 H267932 1.720 7.611 12.806 -0.6997 -0.1312 0.1277 4437TIP3 OH267933 8.880 5.650 11.845 -0.1643 0.2402 -0.5757 4437TIP3 H167934 8.920 5.707 11.911 0.7033 -1.5893 0.5620 4437TIP3 H267935 8.953 5.620 11.791 -0.5287 -0.2310 -0.8183 4438TIP3 OH267936 6.233 3.583 13.190 0.2478 -0.5771 -0.2484 4438TIP3 H167937 6.198 3.502 13.228 -1.1031 0.0787 -0.0296 4438TIP3 H267938 6.155 3.633 13.166 1.0098 1.4467 1.3101 4439TIP3 OH267939 1.399 4.956 8.295 -0.1366 0.2012 0.1885 4439TIP3 H167940 1.309 4.935 8.319 0.8985 -3.7136 1.4084 4439TIP3 H267941 1.448 4.950 8.377 1.5560 0.0915 -0.7681 4440TIP3 OH267942 11.483 2.493 9.546 -0.1413 -0.2478 0.6612 4440TIP3 H167943 11.533 2.510 9.625 -0.9557 -0.5321 1.2470 4440TIP3 H267944 11.471 2.398 9.544 -0.8358 -0.1638 0.6393 4441TIP3 OH267945 8.060 4.929 10.957 -0.2432 -1.0391 -0.5702 4441TIP3 H167946 8.063 5.009 10.905 0.8223 -0.4105 0.4051 4441TIP3 H267947 8.145 4.887 10.943 0.0220 -0.9108 0.5524 4442TIP3 OH267948 6.881 3.711 11.187 0.4465 0.1072 -0.7814 4442TIP3 H167949 6.868 3.676 11.275 -0.1982 -0.4283 -1.0807 4442TIP3 H267950 6.975 3.727 11.181 0.4834 0.2345 0.0346 4443TIP3 OH267951 0.013 3.520 14.577 0.0591 -0.1464 -0.1280 4443TIP3 H167952 0.039 3.538 14.667 -0.8854 0.3228 0.0586 4443TIP3 H267953 0.071 3.449 14.550 0.5256 -0.1238 0.7572 4444TIP3 OH267954 1.647 1.735 8.626 -0.1113 -0.2679 0.0159 4444TIP3 H167955 1.732 1.769 8.654 0.4716 -1.0469 -0.7335 4444TIP3 H267956 1.587 1.809 8.635 1.0446 0.8976 -1.2826 4445TIP3 OH267957 9.680 10.605 10.053 -0.2810 0.2934 0.0243 4445TIP3 H167958 9.619 10.616 10.126 -0.2010 1.0171 -0.0066 4445TIP3 H267959 9.646 10.531 10.003 -0.9840 0.5280 0.1519 4446TIP3 OH267960 6.976 5.393 12.286 -0.1718 0.0190 0.0277 4446TIP3 H167961 6.946 5.305 12.307 -1.4016 0.2892 -0.5241 4446TIP3 H267962 7.052 5.407 12.343 0.4548 -1.6393 -0.3481 4447TIP3 OH267963 10.079 4.798 13.738 -0.6053 0.2954 0.9491 4447TIP3 H167964 10.116 4.799 13.827 -0.5294 0.4927 0.9156 4447TIP3 H267965 10.113 4.877 13.697 0.4092 -0.4474 0.3164 4448TIP3 OH267966 10.137 7.023 13.019 -0.2184 -0.0951 0.6219 4448TIP3 H167967 10.163 6.931 13.030 -0.5951 -0.2769 0.0364 4448TIP3 H267968 10.042 7.021 13.025 -0.1684 0.4305 1.7938 4449TIP3 OH267969 2.417 7.081 13.710 0.2218 0.4720 -0.1618 4449TIP3 H167970 2.463 6.999 13.728 -1.0105 -0.6046 -1.7320 4449TIP3 H267971 2.358 7.093 13.785 0.4405 -0.0480 0.0950 4450TIP3 OH267972 4.109 0.316 8.996 0.1640 0.0319 -0.0358 4450TIP3 H167973 4.063 0.242 9.035 0.5294 -1.0657 -1.6049 4450TIP3 H267974 4.192 0.279 8.966 1.5013 1.6487 1.4190 4451TIP3 OH267975 5.286 1.322 10.234 0.3541 0.0401 0.6855 4451TIP3 H167976 5.191 1.331 10.241 -0.1161 1.0611 -3.9748 4451TIP3 H267977 5.320 1.408 10.260 -0.0077 -0.0766 1.5957 4452TIP3 OH267978 3.192 6.091 11.136 0.6539 -0.3406 -0.9792 4452TIP3 H167979 3.145 6.173 11.125 1.9992 0.4089 -1.4446 4452TIP3 H267980 3.195 6.052 11.049 0.6716 -0.4987 -0.9084 4453TIP3 OH267981 0.409 2.744 12.099 -0.9191 0.0763 0.0045 4453TIP3 H167982 0.505 2.747 12.101 -0.9476 0.9848 0.4570 4453TIP3 H267983 0.388 2.709 12.013 -0.1757 -0.6492 0.1020 4454TIP3 OH267984 2.857 1.459 9.272 0.1962 0.1112 0.1021 4454TIP3 H167985 2.924 1.526 9.259 -0.5470 1.0398 0.8835 4454TIP3 H267986 2.888 1.409 9.347 0.7587 -0.4458 -0.4890 4455TIP3 OH267987 8.752 9.659 8.426 0.1043 -0.5325 -0.3805 4455TIP3 H167988 8.719 9.577 8.388 0.2743 -1.1517 0.7477 4455TIP3 H267989 8.847 9.653 8.414 0.1160 -0.5051 -0.3013 4456TIP3 OH267990 6.227 5.113 14.492 0.6502 -0.6856 0.2889 4456TIP3 H167991 6.191 5.183 14.437 0.0641 -0.9976 0.2602 4456TIP3 H267992 6.226 5.035 14.435 1.7160 -0.6273 0.1770 4457TIP3 OH267993 5.956 9.283 9.911 0.1041 -0.1522 -0.6242 4457TIP3 H167994 5.905 9.356 9.874 1.1718 1.4015 0.8007 4457TIP3 H267995 6.020 9.326 9.968 2.1155 -2.1063 -1.2828 4458TIP3 OH267996 6.504 0.359 10.146 -0.2182 0.0166 0.1313 4458TIP3 H167997 6.518 0.265 10.135 -0.8597 0.0879 -1.6271 4458TIP3 H267998 6.583 0.399 10.108 0.0146 0.1959 0.7968 4459TIP3 OH267999 4.761 1.825 10.286 0.2111 -0.0358 0.3504 4459TIP3 H168000 4.784 1.910 10.323 -1.6899 0.9613 -0.5895 4459TIP3 H268001 4.711 1.781 10.356 -0.5793 0.4934 0.1278 4460TIP3 OH268002 0.336 -0.023 10.794 0.0911 -0.1136 0.2732 4460TIP3 H168003 0.421 -0.005 10.754 0.0072 0.4282 0.3329 4460TIP3 H268004 0.301 0.063 10.816 -0.3265 -0.3519 0.5562 4461TIP3 OH268005 0.718 5.878 9.639 0.1380 0.1315 -0.3672 4461TIP3 H168006 0.694 5.942 9.707 -0.2159 -0.2717 -0.1020 4461TIP3 H268007 0.801 5.910 9.604 0.7039 -0.0270 0.7552 4462TIP3 OH268008 9.162 4.197 9.082 0.0183 -0.8803 -0.1308 4462TIP3 H168009 9.113 4.267 9.126 1.7802 0.1656 0.2827 4462TIP3 H268010 9.196 4.143 9.153 2.0295 0.2337 -0.1592 4463TIP3 OH268011 4.204 9.148 14.895 -0.0464 -0.0835 -0.4232 4463TIP3 H168012 4.268 9.086 14.860 0.9052 0.3020 0.5535 4463TIP3 H268013 4.253 9.230 14.904 -0.2249 -0.1459 1.7280 4464TIP3 OH268014 0.094 2.790 9.939 -0.1381 0.1955 -0.2786 4464TIP3 H168015 0.132 2.876 9.926 -2.2897 0.9091 -2.8538 4464TIP3 H268016 0.002 2.801 9.915 -1.0520 -2.3015 1.6722 4465TIP3 OH268017 2.350 9.958 13.147 -0.0828 0.0674 0.5567 4465TIP3 H168018 2.343 9.961 13.243 -0.6233 0.8202 0.5064 4465TIP3 H268019 2.423 10.017 13.127 0.9314 -1.1482 0.5735 4466TIP3 OH268020 8.037 3.212 14.807 -0.2436 -0.2628 -0.0473 4466TIP3 H168021 8.107 3.226 14.871 -1.4744 0.9653 1.1029 4466TIP3 H268022 8.052 3.279 14.741 0.4566 -0.9109 -0.5761 4467TIP3 OH268023 3.196 3.639 14.484 -0.3486 -0.7393 0.1857 4467TIP3 H168024 3.259 3.568 14.476 -0.5628 -1.1970 2.2406 4467TIP3 H268025 3.130 3.607 14.546 -1.2267 0.7044 0.0469 4468TIP3 OH268026 5.841 10.591 7.149 0.0330 -0.0283 0.0804 4468TIP3 H168027 5.844 10.586 7.245 -0.3494 -0.9505 0.0507 4468TIP3 H268028 5.856 10.501 7.120 2.0712 0.5273 -0.7834 4469TIP3 OH268029 5.981 6.464 11.514 0.1118 0.4687 0.0500 4469TIP3 H168030 5.897 6.452 11.558 0.1642 0.4850 0.1560 4469TIP3 H268031 6.046 6.458 11.585 0.2609 -0.3573 -0.1485 4470TIP3 OH268032 3.395 11.260 9.509 0.3443 -0.0848 -0.2840 4470TIP3 H168033 3.316 11.226 9.551 -0.0402 0.7752 -0.2808 4470TIP3 H268034 3.369 11.279 9.419 1.5176 -3.2078 -1.4215 4471TIP3 OH268035 8.126 11.151 13.940 0.2653 0.1802 0.3848 4471TIP3 H168036 8.173 11.076 13.902 -1.4619 -1.6740 1.6890 4471TIP3 H268037 8.112 11.126 14.032 -0.3104 2.1750 0.8884 4472TIP3 OH268038 3.079 5.025 11.256 -0.0001 0.1402 -0.6711 4472TIP3 H168039 3.039 4.950 11.212 1.4860 -0.5810 -0.8400 4472TIP3 H268040 3.005 5.079 11.282 -1.0751 -1.0416 -1.1563 4473TIP3 OH268041 6.033 2.926 9.004 -0.4225 0.2840 0.2585 4473TIP3 H168042 6.084 2.912 9.083 -1.0637 -0.7780 0.5101 4473TIP3 H268043 6.050 2.849 8.950 1.3133 1.7319 -1.4192 4474TIP3 OH268044 0.884 5.923 9.230 -0.0488 -0.2020 -0.3431 4474TIP3 H168045 0.818 5.888 9.170 -1.0442 -0.2984 0.7780 4474TIP3 H268046 0.913 6.004 9.189 0.1435 -0.8523 -1.5259 4475TIP3 OH268047 8.572 2.191 12.572 0.4670 -0.7723 0.1080 4475TIP3 H168048 8.530 2.160 12.652 1.8169 -2.3477 0.2321 4475TIP3 H268049 8.498 2.219 12.517 -0.5040 -0.0273 1.7078 4476TIP3 OH268050 8.399 4.614 13.008 -0.5984 0.6706 0.5011 4476TIP3 H168051 8.320 4.602 13.061 -0.6912 -1.4016 -0.0119 4476TIP3 H268052 8.447 4.532 13.019 -0.4546 0.2865 -2.3174 4477TIP3 OH268053 7.106 0.184 10.665 0.1651 0.0084 0.5414 4477TIP3 H168054 7.171 0.136 10.614 -0.7698 0.9599 -1.6956 4477TIP3 H268055 7.026 0.133 10.656 -0.0029 0.1715 1.0894 4478TIP3 OH268056 1.681 4.122 9.098 -0.1649 0.0009 -0.1128 4478TIP3 H168057 1.686 4.042 9.150 1.8611 1.4777 2.2028 4478TIP3 H268058 1.616 4.176 9.143 -0.1235 0.4018 -0.5236 4479TIP3 OH268059 1.328 1.664 9.068 -0.2424 -0.1522 -0.7547 4479TIP3 H168060 1.320 1.702 9.156 -1.8157 -2.1043 0.0343 4479TIP3 H268061 1.387 1.723 9.021 -0.4276 1.6950 1.1889 4480TIP3 OH268062 4.625 3.451 8.725 -0.1712 -0.1805 -0.2849 4480TIP3 H168063 4.613 3.459 8.631 -0.3024 1.0945 -0.1670 4480TIP3 H268064 4.583 3.367 8.747 -0.5943 -0.2398 -1.2782 4481TIP3 OH268065 10.617 7.838 7.772 -0.1914 -0.6027 -0.3915 4481TIP3 H168066 10.536 7.790 7.754 -0.7701 0.5024 -0.8306 4481TIP3 H268067 10.672 7.823 7.695 -0.1964 -0.8926 -0.3403 4482TIP3 OH268068 2.028 2.436 12.600 -0.3219 0.0045 -0.3353 4482TIP3 H168069 2.104 2.383 12.576 0.9206 0.6501 1.9037 4482TIP3 H268070 2.039 2.518 12.553 0.1644 -0.0405 -0.2982 4483TIP3 OH268071 7.574 2.576 12.505 0.2577 0.0154 -0.2184 4483TIP3 H168072 7.521 2.496 12.514 0.8750 -0.2016 2.2635 4483TIP3 H268073 7.510 2.647 12.506 -0.2241 -0.3780 -1.3677 4484TIP3 OH268074 4.241 4.781 12.107 0.3024 -0.2899 0.6334 4484TIP3 H168075 4.158 4.784 12.059 -0.1746 -3.7246 0.9970 4484TIP3 H268076 4.306 4.759 12.040 0.4004 -0.5935 0.8284 4485TIP3 OH268077 3.576 5.676 11.406 -0.6334 -0.4927 0.1535 4485TIP3 H168078 3.635 5.635 11.470 1.1110 -1.2982 -1.8369 4485TIP3 H268079 3.555 5.761 11.445 1.1270 -0.5426 1.3897 4486TIP3 OH268080 1.256 11.511 14.335 0.0951 -0.8877 -0.7247 4486TIP3 H168081 1.222 11.501 14.246 -1.6080 -0.0155 -0.2042 4486TIP3 H268082 1.214 11.442 14.385 -0.6855 -0.0174 -0.1459 4487TIP3 OH268083 1.172 4.863 10.109 0.2683 -0.6913 -0.3298 4487TIP3 H168084 1.213 4.868 10.195 1.8363 -2.0891 -0.9400 4487TIP3 H268085 1.141 4.952 10.091 -1.0915 -0.6040 2.1079 4488TIP3 OH268086 7.374 10.445 7.561 -0.7010 0.4640 0.0840 4488TIP3 H168087 7.464 10.454 7.591 -0.6928 -0.8370 0.5244 4488TIP3 H268088 7.382 10.405 7.474 -0.8501 -2.1719 1.1700 4489TIP3 OH268089 8.300 5.577 10.167 0.1515 -0.6085 -0.1461 4489TIP3 H168090 8.263 5.489 10.176 0.7495 -0.7771 0.7561 4489TIP3 H268091 8.372 5.579 10.229 -0.8111 1.0342 0.9708 4490TIP3 OH268092 3.403 6.365 11.104 -0.6734 1.3692 0.2413 4490TIP3 H168093 3.393 6.291 11.164 0.7794 2.6765 2.2372 4490TIP3 H268094 3.403 6.326 11.017 -0.9824 -0.8409 1.1629 4491TIP3 OH268095 5.901 4.580 9.681 0.0323 -0.2743 0.4533 4491TIP3 H168096 5.824 4.551 9.632 0.9507 -1.5566 -0.2750 4491TIP3 H268097 5.947 4.639 9.621 1.2052 -1.9151 -0.3361 4492TIP3 OH268098 1.619 8.326 7.657 -0.1146 0.4849 0.0093 4492TIP3 H168099 1.579 8.241 7.638 -0.7740 1.0511 -1.3228 4492TIP3 H268100 1.704 8.324 7.613 0.1206 0.2980 0.4744 4493TIP3 OH268101 3.325 4.748 9.478 0.3312 -0.1861 0.3380 4493TIP3 H168102 3.375 4.711 9.405 -2.4068 0.1735 -1.8907 4493TIP3 H268103 3.308 4.839 9.453 -0.8373 -0.0959 1.3250 4494TIP3 OH268104 11.041 7.500 8.998 -0.0508 0.2665 0.1893 4494TIP3 H168105 10.997 7.432 8.947 1.2066 -0.3213 -0.1413 4494TIP3 H268106 11.033 7.580 8.946 -0.6522 0.1496 0.1012 4495TIP3 OH268107 3.886 4.608 14.750 0.2793 0.0753 -0.4298 4495TIP3 H168108 3.897 4.661 14.671 0.0911 0.7141 -0.0426 4495TIP3 H268109 3.812 4.648 14.795 -2.2514 -2.7007 -1.8299 4496TIP3 OH268110 0.161 0.716 12.164 0.1440 0.2295 0.0061 4496TIP3 H168111 0.205 0.800 12.175 0.2294 0.2249 -0.2963 4496TIP3 H268112 0.178 0.691 12.073 -0.8842 0.4663 -0.2651 4497TIP3 OH268113 8.525 2.974 8.783 -0.5549 0.2359 -0.7229 4497TIP3 H168114 8.573 3.055 8.766 -0.2312 0.1843 -0.1056 4497TIP3 H268115 8.593 2.906 8.779 -0.6486 0.1141 -0.2449 4498TIP3 OH268116 7.464 0.093 8.786 0.4575 -0.5209 -0.5700 4498TIP3 H168117 7.431 0.150 8.716 0.9461 1.3494 0.6440 4498TIP3 H268118 7.553 0.123 8.802 0.4865 -1.1591 0.5914 4499TIP3 OH268119 3.729 9.479 10.224 -0.0912 -0.0205 -0.4647 4499TIP3 H168120 3.693 9.536 10.292 -0.7506 0.7235 -1.4073 4499TIP3 H268121 3.820 9.466 10.249 -0.5626 -0.6477 1.1267 4500TIP3 OH268122 6.373 10.218 10.207 0.1982 0.2136 0.3025 4500TIP3 H168123 6.373 10.312 10.193 -0.0019 0.0714 -0.6706 4500TIP3 H268124 6.423 10.182 10.134 0.0030 -0.4630 0.4880 4501TIP3 OH268125 3.839 9.171 12.781 0.5321 0.0212 -0.4074 4501TIP3 H168126 3.907 9.111 12.812 2.1596 0.6770 -2.4376 4501TIP3 H268127 3.820 9.142 12.692 -0.7908 0.7655 -0.3963 4502TIP3 OH268128 6.495 10.092 8.044 -0.2966 -0.1524 0.1158 4502TIP3 H168129 6.505 10.162 8.109 -0.1327 -0.6510 0.6373 4502TIP3 H268130 6.581 10.087 8.001 -0.4757 0.3376 -0.3158 4503TIP3 OH268131 10.913 5.230 9.868 -0.4334 0.5713 0.0636 4503TIP3 H168132 10.899 5.165 9.937 -2.6483 -0.8618 -1.5856 4503TIP3 H268133 10.993 5.201 9.824 -0.1626 0.2733 0.7395 4504TIP3 OH268134 3.120 1.567 13.329 0.1187 0.0237 -0.4923 4504TIP3 H168135 3.096 1.578 13.237 0.2932 -0.2248 -0.5686 4504TIP3 H268136 3.154 1.653 13.356 -0.9093 0.4020 -0.3611 4505TIP3 OH268137 8.537 2.341 9.303 0.6815 0.3521 0.5845 4505TIP3 H168138 8.457 2.295 9.326 1.0570 -0.9870 -0.6708 4505TIP3 H268139 8.532 2.423 9.353 -0.4748 -0.5841 2.1083 4506TIP3 OH268140 8.730 6.030 9.952 0.3718 -0.0231 -0.2137 4506TIP3 H168141 8.718 6.080 10.032 -1.8845 0.3044 -0.7064 4506TIP3 H268142 8.760 6.094 9.887 1.7764 -0.2063 0.2264 4507TIP3 OH268143 3.700 0.623 10.771 0.0723 0.3392 -0.0053 4507TIP3 H168144 3.706 0.534 10.805 0.1016 0.7457 1.1142 4507TIP3 H268145 3.616 0.626 10.725 0.4825 -0.5122 -0.8218 4508TIP3 OH268146 6.891 3.933 12.684 -0.0452 0.6680 0.5136 4508TIP3 H168147 6.857 3.918 12.772 0.3876 -0.2244 0.5385 4508TIP3 H268148 6.959 3.866 12.673 -1.4491 -0.5363 -1.2336 4509TIP3 OH268149 5.965 0.717 8.501 0.6948 -0.2262 0.2282 4509TIP3 H168150 6.048 0.669 8.509 0.1944 -0.8689 1.8716 4509TIP3 H268151 5.991 0.809 8.505 1.4896 -0.3539 -1.1910 4510TIP3 OH268152 11.565 9.891 13.799 0.1342 -0.1105 0.0533 4510TIP3 H168153 11.619 9.934 13.733 1.6110 -1.1694 0.5076 4510TIP3 H268154 11.475 9.912 13.774 0.7283 1.5295 -0.8652 4511TIP3 OH268155 1.427 9.176 14.125 0.7746 -0.3400 -0.0874 4511TIP3 H168156 1.488 9.144 14.058 -0.1198 0.6756 -1.4251 4511TIP3 H268157 1.343 9.183 14.080 -0.5679 -2.3859 1.8833 4512TIP3 OH268158 11.572 2.731 12.930 0.1622 -0.0451 -0.3865 4512TIP3 H168159 11.559 2.825 12.934 1.6771 0.2042 -0.4693 4512TIP3 H268160 11.600 2.707 13.019 -0.0223 -0.3744 -0.4166 4513TIP3 OH268161 8.128 4.370 14.156 -0.5404 0.0196 0.0948 4513TIP3 H168162 8.139 4.291 14.208 -0.9620 -0.3519 -0.3656 4513TIP3 H268163 8.042 4.361 14.116 -0.8811 1.0349 0.5663 4514TIP3 OH268164 3.038 4.723 13.547 0.1644 0.0757 -0.2310 4514TIP3 H168165 3.102 4.731 13.476 0.0866 2.9846 -0.0837 4514TIP3 H268166 3.068 4.785 13.613 -2.3160 0.8843 0.2158 4515TIP3 OH268167 2.229 3.983 14.087 -0.2202 0.1956 -0.0818 4515TIP3 H168168 2.175 4.028 14.152 -0.0094 -0.4801 0.5749 4515TIP3 H268169 2.166 3.944 14.026 -0.4493 -0.0280 0.2986 4516TIP3 OH268170 10.564 9.814 11.679 0.0022 0.2982 0.2817 4516TIP3 H168171 10.625 9.863 11.733 0.9230 -0.6265 0.1223 4516TIP3 H268172 10.483 9.864 11.682 0.8800 1.7723 0.1648 4517TIP3 OH268173 11.218 8.550 8.160 0.6232 -0.3959 -0.0983 4517TIP3 H168174 11.203 8.460 8.189 1.5944 0.0875 2.1322 4517TIP3 H268175 11.151 8.601 8.207 -0.8288 -0.0445 -2.4010 4518TIP3 OH268176 6.150 7.652 9.310 0.2487 -0.7538 0.4385 4518TIP3 H168177 6.192 7.726 9.268 -0.0338 -1.4752 -1.1648 4518TIP3 H268178 6.059 7.680 9.321 0.4339 -0.3744 1.0652 4519TIP3 OH268179 11.118 0.122 10.039 0.1751 0.1478 0.1379 4519TIP3 H168180 11.204 0.085 10.058 0.6823 0.5495 -1.2236 4519TIP3 H268181 11.064 0.098 10.114 1.1784 -1.0783 0.5078 4520TIP3 OH268182 7.802 9.670 8.052 0.2497 0.0367 -0.3731 4520TIP3 H168183 7.873 9.651 7.991 -0.6413 -4.5060 -0.3432 4520TIP3 H268184 7.723 9.661 8.000 -0.4458 -0.5589 0.7562 4521TIP3 OH268185 2.225 10.071 9.844 -0.5899 -0.2134 0.9803 4521TIP3 H168186 2.295 10.007 9.859 -1.2750 -0.9676 1.0092 4521TIP3 H268187 2.159 10.023 9.794 -1.1396 0.4590 1.0560 4522TIP3 OH268188 9.146 3.435 15.177 -0.1457 -0.2364 -0.1679 4522TIP3 H168189 9.089 3.392 15.241 -0.1816 1.1342 0.7718 4522TIP3 H268190 9.097 3.433 15.095 -1.0896 0.0132 0.3842 4523TIP3 OH268191 5.111 2.916 14.254 0.0238 0.2025 -0.1021 4523TIP3 H168192 5.036 2.864 14.282 -0.5299 1.8265 1.7021 4523TIP3 H268193 5.081 2.962 14.176 -0.2781 -0.4083 -0.3519 4524TIP3 OH268194 11.389 6.802 8.912 -0.3795 -0.1647 0.3391 4524TIP3 H168195 11.406 6.743 8.838 0.6587 0.9656 -0.3506 4524TIP3 H268196 11.395 6.745 8.989 -1.2076 -1.3085 -0.4121 4525TIP3 OH268197 10.088 6.924 12.356 0.7513 -0.6547 0.0094 4525TIP3 H168198 10.162 6.931 12.295 0.7872 -0.5555 0.0655 4525TIP3 H268199 10.087 7.007 12.403 0.5758 -0.6372 -0.0223 4526TIP3 OH268200 8.395 9.919 9.747 0.1587 -0.1172 0.0830 4526TIP3 H168201 8.323 9.977 9.720 -0.1305 0.3955 1.7853 4526TIP3 H268202 8.388 9.843 9.690 -1.4408 0.1549 -0.1280 4527TIP3 OH268203 3.759 1.243 10.329 -0.1615 0.8558 0.3771 4527TIP3 H168204 3.778 1.245 10.423 -0.3978 1.5406 0.4173 4527TIP3 H268205 3.839 1.210 10.289 0.1948 1.2393 0.7618 4528TIP3 OH268206 10.314 6.672 15.211 0.0550 0.2245 0.1206 4528TIP3 H168207 10.409 6.662 15.215 -0.0901 -0.8361 1.7701 4528TIP3 H268208 10.280 6.589 15.243 -1.4519 0.4128 -0.8964 4529TIP3 OH268209 10.797 4.392 13.169 0.0680 0.4950 -0.3755 4529TIP3 H168210 10.781 4.303 13.198 0.0913 0.9456 1.1171 4529TIP3 H268211 10.813 4.385 13.075 -1.8082 -0.8241 -0.6469 4530TIP3 OH268212 7.820 0.197 11.199 -0.1237 0.2488 -0.5400 4530TIP3 H168213 7.806 0.243 11.117 1.5106 -1.0826 -1.6316 4530TIP3 H268214 7.896 0.142 11.183 -0.4767 -0.9435 1.4998 4531TIP3 OH268215 3.434 8.025 14.320 -0.4063 -0.5861 0.2277 4531TIP3 H168216 3.503 8.090 14.304 -0.3817 -0.7441 -0.3467 4531TIP3 H268217 3.479 7.951 14.361 -0.3124 -0.5151 0.2525 4532TIP3 OH268218 11.436 8.307 9.010 0.0147 0.1280 -0.8534 4532TIP3 H168219 11.499 8.294 9.081 0.4581 0.1126 -1.2482 4532TIP3 H268220 11.484 8.353 8.942 -0.7697 1.3311 -0.6309 4533TIP3 OH268221 5.727 8.569 13.023 0.3393 -0.7698 -0.3710 4533TIP3 H168222 5.747 8.537 12.936 -1.2666 0.8111 -1.3832 4533TIP3 H268223 5.770 8.655 13.028 0.5241 -0.8961 0.4416 4534TIP3 OH268224 4.587 9.807 13.218 0.2856 -0.3879 0.0175 4534TIP3 H168225 4.636 9.728 13.242 -1.6899 -1.8126 -0.3826 4534TIP3 H268226 4.495 9.779 13.218 -0.3970 1.6493 -1.1885 4535TIP3 OH268227 8.977 10.327 9.626 -0.0399 0.0337 -0.0386 4535TIP3 H168228 8.944 10.416 9.613 -1.2720 -0.4043 -0.0547 4535TIP3 H268229 9.005 10.299 9.539 3.0161 1.3644 0.3954 4536TIP3 OH268230 8.247 3.213 10.746 0.1894 0.5816 -0.2060 4536TIP3 H168231 8.278 3.123 10.750 0.2987 0.6178 -0.2387 4536TIP3 H268232 8.288 3.250 10.668 -2.2155 -0.2182 -1.9682 4537TIP3 OH268233 0.393 7.230 14.600 -0.1378 -0.1821 -0.2033 4537TIP3 H168234 0.397 7.285 14.522 -2.3702 -0.7808 -0.8312 4537TIP3 H268235 0.421 7.287 14.671 -1.3085 1.4762 -0.9872 4538TIP3 OH268236 2.900 1.416 13.444 0.2683 -0.0322 0.2987 4538TIP3 H168237 2.969 1.406 13.378 1.1470 -2.5163 1.4601 4538TIP3 H268238 2.947 1.418 13.528 -0.9893 -1.1184 1.0795 4539TIP3 OH268239 9.077 1.568 12.194 0.1081 0.0599 0.4130 4539TIP3 H168240 9.081 1.662 12.174 0.5259 -0.1883 -0.7610 4539TIP3 H268241 9.076 1.526 12.108 0.7673 -1.0431 0.9320 4540TIP3 OH268242 6.550 3.893 11.505 0.2306 0.2648 -0.2091 4540TIP3 H168243 6.490 3.961 11.473 0.5731 0.2706 -0.8458 4540TIP3 H268244 6.629 3.940 11.529 -0.4003 0.4181 1.7587 4541TIP3 OH268245 3.932 5.582 13.161 0.2988 0.1972 0.3227 4541TIP3 H168246 3.990 5.613 13.092 -0.0717 0.2041 0.0082 4541TIP3 H268247 3.931 5.653 13.225 0.1287 0.4772 0.0158 4542TIP3 OH268248 10.420 1.294 8.998 0.1354 -0.0912 -0.4903 4542TIP3 H168249 10.502 1.246 8.990 1.8532 2.3640 1.0283 4542TIP3 H268250 10.376 1.254 9.073 -0.5200 -1.8897 -1.7400 4543TIP3 OH268251 2.766 2.718 15.208 -0.1453 -0.0882 -0.0530 4543TIP3 H168252 2.837 2.765 15.251 -2.2524 1.9471 1.4070 4543TIP3 H268253 2.769 2.630 15.245 1.5870 -0.0689 -0.0670 4544TIP3 OH268254 5.772 4.859 12.477 0.5169 0.2657 0.2037 4544TIP3 H168255 5.700 4.803 12.451 0.1359 0.9713 -0.3003 4544TIP3 H268256 5.794 4.832 12.566 -0.2334 -0.0860 0.2826 4545TIP3 OH268257 6.287 8.212 13.514 -0.4513 -0.2713 -0.2666 4545TIP3 H168258 6.298 8.199 13.420 -0.8028 0.3931 -0.4065 4545TIP3 H268259 6.213 8.271 13.522 0.2299 0.5224 0.3866 4546TIP3 OH268260 5.039 1.065 11.673 -0.2017 0.2133 -0.1335 4546TIP3 H168261 5.010 1.122 11.743 0.9836 -0.0042 0.5694 4546TIP3 H268262 5.013 0.977 11.700 2.8025 -0.2990 1.5895 4547TIP3 OH268263 11.290 4.376 8.319 -0.4982 -0.2840 0.6915 4547TIP3 H168264 11.350 4.303 8.302 -0.5024 0.0327 -0.8315 4547TIP3 H268265 11.331 4.424 8.391 -0.4625 -1.7343 1.6713 4548TIP3 OH268266 11.507 5.423 7.296 -0.0232 -0.4277 -0.3727 4548TIP3 H168267 11.583 5.383 7.337 0.8690 1.6152 0.1125 4548TIP3 H268268 11.444 5.433 7.368 0.6261 0.9950 0.0398 4549TIP3 OH268269 3.590 4.655 8.756 -0.4681 0.0797 -0.4184 4549TIP3 H168270 3.599 4.567 8.720 2.0983 1.5330 -3.9941 4549TIP3 H268271 3.675 4.673 8.796 -0.3986 1.3393 -1.0512 4550TIP3 OH268272 1.738 4.958 8.807 -0.0410 0.0314 -0.1862 4550TIP3 H168273 1.722 4.999 8.722 -0.2192 1.6505 0.5844 4550TIP3 H268274 1.833 4.963 8.818 0.2384 -2.0621 -1.1445 4551TIP3 OH268275 10.591 0.777 9.838 -0.5339 0.1596 0.4076 4551TIP3 H168276 10.638 0.855 9.866 -0.4505 0.1275 0.3585 4551TIP3 H268277 10.596 0.717 9.912 -0.7650 0.2751 0.5181 4552TIP3 OH268278 1.105 10.311 9.726 0.6486 0.3775 -0.0636 4552TIP3 H168279 1.024 10.354 9.700 0.9728 1.2873 0.3950 4552TIP3 H268280 1.135 10.360 9.803 2.1882 0.7449 -0.8529 4553TIP3 OH268281 7.725 3.680 10.619 -0.3596 0.4397 -0.0728 4553TIP3 H168282 7.758 3.592 10.603 1.7248 0.6932 2.2166 4553TIP3 H268283 7.768 3.734 10.552 -0.4420 -0.0583 -0.5322 4554TIP3 OH268284 6.809 4.459 13.574 0.3434 0.2892 0.3596 4554TIP3 H168285 6.731 4.452 13.629 0.2082 -0.4542 0.0787 4554TIP3 H268286 6.828 4.370 13.548 2.1110 0.2658 1.5502 4555TIP3 OH268287 0.940 0.071 8.893 0.5977 -0.4238 0.1215 4555TIP3 H168288 1.001 0.143 8.907 0.2077 0.1816 -1.1668 4555TIP3 H268289 0.861 0.097 8.939 0.4442 -0.0047 -0.3761 4556TIP3 OH268290 6.292 9.244 10.288 0.3603 -0.5911 -0.5534 4556TIP3 H168291 6.289 9.332 10.250 -1.0392 -0.7017 -0.7528 4556TIP3 H268292 6.276 9.258 10.381 -1.8851 -0.7480 -0.8559 4557TIP3 OH268293 9.247 8.824 11.974 -0.1722 0.1369 0.3179 4557TIP3 H168294 9.216 8.885 11.906 -3.6024 -3.1040 -1.3774 4557TIP3 H268295 9.342 8.833 11.973 -0.3895 4.5825 -0.4926 4558TIP3 OH268296 8.251 1.474 9.982 -0.1820 0.0541 0.3433 4558TIP3 H168297 8.159 1.479 9.956 -0.2012 0.2563 0.4462 4558TIP3 H268298 8.260 1.541 10.050 0.7415 2.0624 -1.6685 4559TIP3 OH268299 5.643 8.431 12.011 -0.3208 0.0651 0.2614 4559TIP3 H168300 5.582 8.462 11.943 0.8088 -2.5507 -2.1574 4559TIP3 H268301 5.714 8.495 12.011 -0.1264 -0.1074 -1.4268 4560TIP3 OH268302 1.969 2.408 8.727 0.5729 0.1642 0.1124 4560TIP3 H168303 2.049 2.441 8.686 0.7784 -0.6029 -0.1173 4560TIP3 H268304 1.928 2.486 8.764 0.7241 0.7832 -0.9713 4561TIP3 OH268305 11.141 8.793 13.611 -0.4507 -0.3886 0.0424 4561TIP3 H168306 11.111 8.711 13.572 -1.0835 0.3099 -0.9846 4561TIP3 H268307 11.065 8.826 13.659 -0.2472 -0.3304 0.3230 4562TIP3 OH268308 9.827 9.279 9.539 0.5568 -0.0433 -0.4374 4562TIP3 H168309 9.832 9.208 9.603 0.2716 0.1478 -0.2000 4562TIP3 H268310 9.746 9.262 9.491 2.0344 -1.6605 -2.5238 4563TIP3 OH268311 11.565 1.564 8.030 0.1364 -0.0536 0.4697 4563TIP3 H168312 11.557 1.470 8.049 -1.4680 -0.0729 -0.1425 4563TIP3 H268313 11.489 1.584 7.977 1.2989 1.2931 -0.7685 4564TIP3 OH268314 4.585 6.401 9.428 0.3450 0.2437 0.2890 4564TIP3 H168315 4.648 6.424 9.360 -0.9989 -0.2492 -1.2039 4564TIP3 H268316 4.524 6.341 9.384 -1.4940 1.1493 1.4774 4565TIP3 OH268317 3.186 7.730 11.119 -0.4005 0.7575 0.2429 4565TIP3 H168318 3.108 7.707 11.068 0.5252 -0.9716 -0.4775 4565TIP3 H268319 3.251 7.755 11.054 0.4298 -0.3435 0.6199 4566TIP3 OH268320 0.389 7.896 10.467 -0.4529 0.2230 0.2006 4566TIP3 H168321 0.431 7.833 10.526 0.3067 1.1146 0.6364 4566TIP3 H268322 0.392 7.854 10.381 -1.8073 -1.2019 0.8088 4567TIP3 OH268323 2.716 0.471 9.921 -0.1339 0.0321 -0.1123 4567TIP3 H168324 2.643 0.441 9.975 0.1501 -1.1412 -0.3618 4567TIP3 H268325 2.685 0.553 9.882 -1.3571 -0.4980 -0.2889 4568TIP3 OH268326 9.021 5.177 9.204 -0.2040 -0.6352 0.0033 4568TIP3 H168327 9.107 5.215 9.188 -0.6246 0.8206 0.9758 4568TIP3 H268328 9.009 5.183 9.299 -2.3933 1.6556 -0.3093 4569TIP3 OH268329 2.199 2.496 9.811 -0.4230 -0.5133 0.3438 4569TIP3 H168330 2.170 2.570 9.758 0.5115 -0.9444 -0.8320 4569TIP3 H268331 2.187 2.420 9.754 0.1180 -1.0601 0.9358 4570TIP3 OH268332 3.563 4.472 8.370 -0.4460 0.2610 0.0484 4570TIP3 H168333 3.516 4.554 8.357 -1.2602 -0.0299 1.0072 4570TIP3 H268334 3.566 4.461 8.465 -2.2329 -1.8301 -0.0355 4571TIP3 OH268335 9.107 6.908 12.413 -0.0587 -0.1021 0.0451 4571TIP3 H168336 9.146 6.837 12.465 1.3987 0.5184 -0.1439 4571TIP3 H268337 9.064 6.964 12.478 -1.0141 -1.0131 0.2173 4572TIP3 OH268338 2.543 2.042 12.700 0.5384 0.0162 -0.2413 4572TIP3 H168339 2.480 2.082 12.761 0.1061 -0.8944 -0.0811 4572TIP3 H268340 2.491 2.021 12.623 0.4601 -1.4108 0.1724 4573TIP3 OH268341 2.561 8.443 8.959 -0.2212 -0.3680 0.2852 4573TIP3 H168342 2.624 8.374 8.939 -0.3388 -0.7564 1.2090 4573TIP3 H268343 2.510 8.452 8.878 1.1156 0.0878 -0.5551 4574TIP3 OH268344 3.782 9.651 9.150 -0.3590 0.2088 0.6521 4574TIP3 H168345 3.742 9.568 9.122 -0.3350 0.4600 -0.1422 4574TIP3 H268346 3.870 9.627 9.178 -0.7997 -0.2357 1.7133 4575TIP3 OH268347 3.305 10.616 13.593 0.1213 0.7805 0.0233 4575TIP3 H168348 3.368 10.670 13.546 -0.2495 -0.7280 -2.3499 4575TIP3 H268349 3.359 10.548 13.634 0.2210 0.5957 -0.4073 4576TIP3 OH268350 8.787 10.531 11.786 0.1399 0.0892 -0.0512 4576TIP3 H168351 8.834 10.471 11.729 2.3685 1.3464 0.3526 4576TIP3 H268352 8.830 10.522 11.871 -1.4791 0.0820 0.8082 4577TIP3 OH268353 10.745 8.375 13.786 0.2402 0.0704 -0.6612 4577TIP3 H168354 10.678 8.329 13.836 1.5520 0.0744 1.2334 4577TIP3 H268355 10.825 8.325 13.800 1.0705 1.2116 -1.0946 4578TIP3 OH268356 1.136 0.932 8.519 -0.4992 0.3297 0.1775 4578TIP3 H168357 1.078 1.004 8.544 -0.1706 -0.0716 2.2240 4578TIP3 H268358 1.217 0.948 8.567 -0.4526 -1.4378 0.7584 4579TIP3 OH268359 9.085 6.255 12.077 0.2560 -0.0837 -0.2280 4579TIP3 H168360 9.142 6.327 12.105 -1.5904 0.7765 1.6897 4579TIP3 H268361 9.074 6.202 12.156 0.7478 -1.9494 -1.3481 4580TIP3 OH268362 7.844 8.432 11.951 -0.7125 -0.4394 0.0739 4580TIP3 H168363 7.800 8.356 11.989 -0.9454 -1.4139 -1.9749 4580TIP3 H268364 7.936 8.420 11.973 -0.6769 -1.6132 -0.6601 4581TIP3 OH268365 2.495 5.561 9.143 0.2604 0.4778 -0.1508 4581TIP3 H168366 2.525 5.630 9.203 -2.2483 -1.0834 3.1832 4581TIP3 H268367 2.407 5.588 9.118 0.3001 -0.1962 -1.0507 4582TIP3 OH268368 6.848 9.373 10.972 0.5274 0.1137 0.5753 4582TIP3 H168369 6.881 9.414 11.051 0.8847 -0.2815 0.6331 4582TIP3 H268370 6.895 9.290 10.966 0.3659 0.0547 0.0529 4583TIP3 OH268371 7.613 2.401 9.832 0.6608 0.4452 -0.0156 4583TIP3 H168372 7.660 2.338 9.887 1.2699 -0.5331 -1.5970 4583TIP3 H268373 7.647 2.486 9.860 1.1311 -0.0449 0.9566 4584TIP3 OH268374 3.034 4.589 7.930 -0.0586 0.1781 0.1682 4584TIP3 H168375 3.055 4.681 7.948 1.2112 -0.3058 1.3482 4584TIP3 H268376 2.955 4.572 7.981 -0.0316 0.4821 0.3116 4585TIP3 OH268377 3.130 7.707 7.400 -0.5842 -0.0139 0.1667 4585TIP3 H168378 3.061 7.719 7.335 1.0835 0.9401 -1.5529 4585TIP3 H268379 3.110 7.770 7.469 -1.7406 -0.1900 0.0132 4586TIP3 OH268380 1.959 1.123 7.488 -0.1545 0.2289 -0.1751 4586TIP3 H168381 2.003 1.169 7.416 1.2999 -0.3962 0.2841 4586TIP3 H268382 2.021 1.127 7.561 -1.7920 1.2671 1.2443 4587TIP3 OH268383 2.224 2.389 14.984 -0.0501 0.5809 -0.1567 4587TIP3 H168384 2.245 2.472 15.028 -0.0030 0.0089 0.9439 4587TIP3 H268385 2.147 2.357 15.030 -0.7946 0.5892 -1.3800 4588TIP3 OH268386 3.693 8.217 9.639 -0.2099 0.3760 0.4618 4588TIP3 H168387 3.686 8.147 9.574 -0.8533 0.9694 -0.1192 4588TIP3 H268388 3.760 8.186 9.700 -1.3042 -1.2860 0.8850 4589TIP3 OH268389 6.795 3.763 10.639 -0.9157 -0.1569 0.2567 4589TIP3 H168390 6.758 3.734 10.555 -3.9773 0.1329 1.3971 4589TIP3 H268391 6.743 3.840 10.662 -1.2672 -1.1688 3.1746 4590TIP3 OH268392 3.669 10.184 12.478 0.4363 -0.1385 -0.0081 4590TIP3 H168393 3.754 10.225 12.467 0.6004 -0.4778 -0.0250 4590TIP3 H268394 3.625 10.198 12.394 0.1550 0.7521 0.2786 4591TIP3 OH268395 10.424 11.311 7.799 -0.2826 -0.6107 0.9117 4591TIP3 H168396 10.383 11.234 7.839 0.5019 -1.5062 0.0241 4591TIP3 H268397 10.503 11.326 7.851 -1.6292 1.1036 2.6084 4592TIP3 OH268398 10.522 6.086 8.298 -0.0454 -0.5439 0.6151 4592TIP3 H168399 10.468 6.152 8.343 -1.4242 -2.0545 1.2704 4592TIP3 H268400 10.557 6.032 8.369 1.5031 -0.2309 0.1192 4593TIP3 OH268401 2.353 0.813 13.982 0.0539 -0.4554 0.4221 4593TIP3 H168402 2.301 0.813 13.902 0.1374 0.1155 0.3675 4593TIP3 H268403 2.424 0.875 13.965 0.0039 -0.2373 0.9824 4594TIP3 OH268404 2.544 3.397 8.691 0.1950 -0.1688 0.8006 4594TIP3 H168405 2.595 3.336 8.638 1.5924 0.2290 1.6513 4594TIP3 H268406 2.511 3.343 8.763 -0.5547 -0.4061 0.2971 4595TIP3 OH268407 5.153 1.673 13.360 0.3505 0.1698 -0.3781 4595TIP3 H168408 5.225 1.639 13.413 1.1857 -0.6105 -1.9351 4595TIP3 H268409 5.136 1.605 13.296 -0.1309 1.3514 -1.5574 4596TIP3 OH268410 2.098 6.627 11.742 -0.3090 0.3390 0.4911 4596TIP3 H168411 2.040 6.695 11.708 1.3968 0.6471 -2.1386 4596TIP3 H268412 2.165 6.676 11.790 0.4589 0.5243 -0.7051 4597TIP3 OH268413 10.321 1.601 14.443 -0.0581 -0.2707 -0.7941 4597TIP3 H168414 10.315 1.696 14.430 2.0750 -0.2253 -1.8872 4597TIP3 H268415 10.269 1.584 14.522 1.1184 2.0926 0.5943 4598TIP3 OH268416 11.156 10.638 10.178 0.2012 -0.1527 0.0212 4598TIP3 H168417 11.190 10.721 10.212 0.9709 -0.5633 0.2741 4598TIP3 H268418 11.132 10.657 10.088 -0.6004 0.6074 0.3887 4599TIP3 OH268419 7.345 6.781 9.466 -0.0445 0.0904 -0.0955 4599TIP3 H168420 7.307 6.864 9.439 -1.0638 -0.0391 0.8687 4599TIP3 H268421 7.277 6.716 9.446 0.6683 -0.4980 -0.6771 4600TIP3 OH268422 3.167 1.917 12.002 0.4106 -0.3622 -0.0429 4600TIP3 H168423 3.085 1.899 12.050 -0.6582 1.8500 -0.9013 4600TIP3 H268424 3.226 1.951 12.069 -1.1453 2.9352 -0.1497 4601TIP3 OH268425 10.840 10.164 10.669 0.0740 -1.0778 0.0059 4601TIP3 H168426 10.761 10.218 10.665 -0.0438 -1.2641 -0.1692 4601TIP3 H268427 10.858 10.154 10.762 -0.2204 -1.1993 0.0498 4602TIP3 OH268428 6.126 5.574 7.671 0.0126 -0.2437 0.0837 4602TIP3 H168429 6.030 5.567 7.674 -0.2369 2.6275 1.4221 4602TIP3 H268430 6.157 5.489 7.703 -2.0619 -1.1113 -0.0620 4603TIP3 OH268431 6.693 0.257 13.298 0.1876 0.4809 0.2432 4603TIP3 H168432 6.725 0.315 13.368 -1.5376 -1.1050 2.4850 4603TIP3 H268433 6.606 0.291 13.278 0.7513 1.0474 -1.3638 4604TIP3 OH268434 7.386 4.620 9.610 -0.7360 -0.2366 0.6713 4604TIP3 H168435 7.453 4.672 9.654 0.2998 0.3116 -1.4301 4604TIP3 H268436 7.313 4.680 9.598 -0.1049 0.3452 -0.4309 4605TIP3 OH268437 8.617 9.268 12.488 0.0100 -0.1998 0.0610 4605TIP3 H168438 8.668 9.242 12.411 0.4377 -0.1563 0.3249 4605TIP3 H268439 8.527 9.275 12.456 0.1898 -0.1386 -0.4459 4606TIP3 OH268440 0.002 6.290 14.411 0.0031 -0.4615 0.5446 4606TIP3 H168441 0.014 6.310 14.504 0.0648 -1.1774 0.6941 4606TIP3 H268442 0.033 6.200 14.402 0.0383 -0.3783 -0.1808 4607TIP3 OH268443 0.557 3.320 13.050 -0.3937 0.1230 0.2872 4607TIP3 H168444 0.601 3.386 12.996 -0.8535 0.4475 0.3080 4607TIP3 H268445 0.600 3.238 13.026 0.9140 0.5617 1.0372 4608TIP3 OH268446 4.900 8.757 14.138 0.2261 -0.3568 0.1691 4608TIP3 H168447 4.970 8.706 14.097 0.5161 -0.6082 0.9438 4608TIP3 H268448 4.893 8.836 14.085 0.1726 -0.9438 -0.7078 4609TIP3 OH268449 3.424 9.812 8.658 -0.4025 0.6699 -0.2014 4609TIP3 H168450 3.416 9.724 8.621 -1.4734 1.0586 -0.9790 4609TIP3 H268451 3.507 9.845 8.624 0.1305 -0.1271 0.3103 4610TIP3 OH268452 0.931 3.307 13.368 0.3308 -0.0488 -0.0652 4610TIP3 H168453 0.871 3.262 13.308 2.0080 0.9973 -2.7022 4610TIP3 H268454 0.988 3.237 13.401 -0.3036 -0.5697 -0.0515 4611TIP3 OH268455 2.320 5.862 7.555 -0.1311 -0.3750 -1.0820 4611TIP3 H168456 2.380 5.901 7.618 1.4495 -0.7585 -2.2761 4611TIP3 H268457 2.264 5.804 7.607 0.7057 -0.2085 0.0349 4612TIP3 OH268458 0.305 3.201 14.925 -0.2101 0.3192 0.0055 4612TIP3 H168459 0.339 3.180 15.012 2.1475 0.4204 -0.8201 4612TIP3 H268460 0.271 3.291 14.934 -1.8166 -0.3645 1.2479 4613TIP3 OH268461 7.057 3.526 10.004 -0.3819 0.2029 0.4807 4613TIP3 H168462 7.062 3.487 9.917 -2.1629 0.9202 -0.0051 4613TIP3 H268463 6.990 3.475 10.050 1.4126 -0.9735 1.9256 4614TIP3 OH268464 1.791 6.512 13.390 -0.4062 -0.2026 0.3699 4614TIP3 H168465 1.791 6.479 13.300 -1.9343 -0.2246 0.3437 4614TIP3 H268466 1.865 6.572 13.394 -0.7120 0.3156 -1.1081 4615TIP3 OH268467 11.396 3.177 12.905 -0.5602 0.4459 -0.1916 4615TIP3 H168468 11.311 3.134 12.905 0.1011 -0.9336 -0.0021 4615TIP3 H268469 11.395 3.235 12.829 -1.8827 0.9431 0.1790 4616TIP3 OH268470 5.433 2.567 9.818 0.9017 -0.1337 0.0542 4616TIP3 H168471 5.349 2.530 9.791 -0.0574 1.1417 1.1787 4616TIP3 H268472 5.486 2.491 9.842 1.1472 -1.2017 -3.3435 4617TIP3 OH268473 9.131 4.455 9.182 0.2387 -0.0486 -0.3627 4617TIP3 H168474 9.220 4.444 9.213 -0.3234 -1.6047 0.8590 4617TIP3 H268475 9.088 4.507 9.250 -0.7167 -2.5588 1.1035 4618TIP3 OH268476 10.288 9.098 8.525 0.0000 -0.0150 0.5725 4618TIP3 H168477 10.216 9.041 8.551 -0.7632 0.8398 0.3870 4618TIP3 H268478 10.250 9.186 8.526 0.1149 0.1852 -2.6467 4619TIP3 OH268479 6.798 6.452 14.466 -0.3027 0.0218 0.1704 4619TIP3 H168480 6.892 6.440 14.455 -0.0253 0.9225 1.3068 4619TIP3 H268481 6.787 6.547 14.474 -1.3653 -0.0419 -0.3570 4620TIP3 OH268482 3.456 4.755 10.959 0.2127 -0.0231 0.1591 4620TIP3 H168483 3.366 4.729 10.980 0.6483 -2.4111 -0.6417 4620TIP3 H268484 3.447 4.841 10.916 -1.8070 -0.7183 -0.9442 4621TIP3 OH268485 5.872 9.192 13.500 0.2318 0.1063 0.4208 4621TIP3 H168486 5.841 9.150 13.580 0.0634 0.4971 0.5626 4621TIP3 H268487 5.939 9.254 13.529 -0.3172 0.7482 0.3385 4622TIP3 OH268488 10.463 3.862 10.779 -0.0442 0.1293 -0.5839 4622TIP3 H168489 10.504 3.785 10.819 0.9311 0.5092 -0.8208 4622TIP3 H268490 10.453 3.839 10.686 -2.5347 -0.8489 -0.1529 4623TIP3 OH268491 4.313 8.565 8.752 0.3287 0.2195 -0.0539 4623TIP3 H168492 4.290 8.597 8.665 -0.2920 0.8910 0.3496 4623TIP3 H268493 4.347 8.477 8.736 0.5314 0.4543 -1.0059 4624TIP3 OH268494 0.668 6.607 11.579 -0.2021 0.4583 0.4319 4624TIP3 H168495 0.651 6.524 11.624 -0.8815 -0.6525 -1.7593 4624TIP3 H268496 0.580 6.640 11.558 0.1034 0.2632 -1.2333 4625TIP3 OH268497 6.123 5.879 12.317 0.1802 -0.0599 0.2373 4625TIP3 H168498 6.063 5.832 12.375 -0.3544 1.3260 0.8667 4625TIP3 H268499 6.210 5.862 12.352 -0.0224 -0.3509 0.6022 4626TIP3 OH268500 6.683 3.499 13.209 -0.0874 -0.8982 -0.1812 4626TIP3 H168501 6.716 3.466 13.292 1.9346 -0.5513 -0.7713 4626TIP3 H268502 6.757 3.489 13.149 -0.6489 1.1796 -1.3117 4627TIP3 OH268503 9.535 1.569 13.589 -0.4721 -0.4104 -0.4508 4627TIP3 H168504 9.483 1.488 13.583 -0.3299 -0.4589 -1.2322 4627TIP3 H268505 9.613 1.543 13.638 -1.1033 -0.3769 0.5869 4628TIP3 OH268506 4.681 4.936 13.067 0.2234 -0.5857 0.2476 4628TIP3 H168507 4.660 5.015 13.017 -0.4258 -0.1623 1.1382 4628TIP3 H268508 4.629 4.946 13.148 -1.5063 -2.8992 -0.4745 4629TIP3 OH268509 8.029 8.095 10.588 0.3776 -0.1677 -0.5713 4629TIP3 H168510 7.983 8.157 10.645 1.0157 -0.1781 -0.0448 4629TIP3 H268511 8.019 8.010 10.631 4.0772 0.3247 1.6435 4630TIP3 OH268512 10.108 3.152 11.146 -0.1255 -0.4003 -0.3785 4630TIP3 H168513 10.048 3.205 11.199 1.8342 2.0925 -0.4469 4630TIP3 H268514 10.059 3.134 11.066 -1.1286 0.8311 -0.0793 4631TIP3 OH268515 0.890 4.376 7.798 0.0834 0.6249 0.4190 4631TIP3 H168516 0.957 4.327 7.750 -0.3755 -1.0953 1.4428 4631TIP3 H268517 0.829 4.406 7.731 -0.0353 -0.9020 -0.2006 4632TIP3 OH268518 5.958 1.366 7.816 -0.3252 -0.3714 0.1497 4632TIP3 H168519 5.890 1.299 7.813 0.1906 -0.9914 -4.2346 4632TIP3 H268520 5.915 1.446 7.786 0.1108 0.1277 0.8277 4633TIP3 OH268521 3.699 10.758 12.159 0.3708 0.4221 0.2699 4633TIP3 H168522 3.678 10.809 12.238 0.0250 -0.3375 0.6835 4633TIP3 H268523 3.660 10.808 12.087 0.2019 0.8381 0.6477 4634TIP3 OH268524 10.478 8.273 12.863 -0.1505 0.5570 0.0101 4634TIP3 H168525 10.433 8.211 12.806 -0.4119 0.9431 -0.2096 4634TIP3 H268526 10.408 8.313 12.915 0.1407 -0.1999 1.0173 4635TIP3 OH268527 1.829 3.224 9.510 -0.0911 0.3210 0.2385 4635TIP3 H168528 1.744 3.269 9.500 -0.8882 -1.0444 0.6543 4635TIP3 H268529 1.836 3.206 9.604 -0.3765 -1.4759 -0.0500 4636TIP3 OH268530 2.679 6.765 7.690 0.0890 0.0232 -0.1238 4636TIP3 H168531 2.692 6.714 7.610 0.7993 0.5935 -0.3821 4636TIP3 H268532 2.589 6.795 7.685 0.7318 1.8428 -1.7932 4637TIP3 OH268533 1.432 5.950 10.630 0.4184 0.1277 0.2623 4637TIP3 H168534 1.469 5.862 10.637 -0.1260 -0.0657 0.8420 4637TIP3 H268535 1.460 5.982 10.544 -1.1149 -1.4149 -0.8562 4638TIP3 OH268536 2.701 4.208 12.907 -0.1322 0.4900 -0.5398 4638TIP3 H168537 2.671 4.215 12.816 0.5150 1.1138 -0.7116 4638TIP3 H268538 2.667 4.287 12.950 -0.9389 -0.0958 -0.0877 4639TIP3 OH268539 3.089 11.236 11.485 -0.3864 0.4909 0.1920 4639TIP3 H168540 3.142 11.313 11.465 0.6502 0.4069 2.2823 4639TIP3 H268541 3.009 11.272 11.524 -0.3791 0.5345 0.1675 4640TIP3 OH268542 7.842 4.233 12.596 0.2806 0.1717 0.4492 4640TIP3 H168543 7.873 4.211 12.683 1.2200 -0.9187 -0.1273 4640TIP3 H268544 7.810 4.150 12.560 -0.0063 0.5798 -0.2712 4641TIP3 OH268545 5.178 10.349 11.681 -0.4542 -0.0941 0.4070 4641TIP3 H168546 5.128 10.267 11.688 -0.0752 -0.5123 -1.3534 4641TIP3 H268547 5.193 10.360 11.587 -1.2025 2.4558 0.5328 4642TIP3 OH268548 1.825 8.591 8.494 0.0865 -0.3261 -0.1756 4642TIP3 H168549 1.780 8.587 8.578 -1.9008 -0.6683 -1.1915 4642TIP3 H268550 1.811 8.681 8.465 0.0937 -0.4232 -0.4787 4643TIP3 OH268551 1.008 4.628 11.808 0.0316 0.6635 -0.6326 4643TIP3 H168552 1.035 4.719 11.813 -1.0202 0.9158 2.2970 4643TIP3 H268553 0.917 4.632 11.778 -1.1915 0.9966 2.6630 4644TIP3 OH268554 9.178 10.493 10.160 0.0511 -0.2577 -0.0226 4644TIP3 H168555 9.210 10.581 10.179 -3.5673 0.8339 1.8293 4644TIP3 H268556 9.158 10.494 10.067 2.2642 -0.0190 -0.5630 4645TIP3 OH268557 2.845 3.978 8.898 -0.1937 -0.4349 0.5502 4645TIP3 H168558 2.925 3.941 8.934 0.3503 0.0395 -0.1462 4645TIP3 H268559 2.852 3.966 8.803 -0.2273 0.9623 0.3404 4646TIP3 OH268560 11.306 5.301 8.842 -0.1227 0.0388 0.7027 4646TIP3 H168561 11.285 5.268 8.755 1.1365 1.4892 -0.1937 4646TIP3 H268562 11.233 5.272 8.897 -0.6329 -1.4213 -0.6873 4647TIP3 OH268563 9.558 6.737 9.020 -0.1432 -0.2203 0.1246 4647TIP3 H168564 9.613 6.751 8.942 -1.5064 1.8151 -0.5716 4647TIP3 H268565 9.591 6.801 9.084 -0.3259 -0.4716 0.4707 4648TIP3 OH268566 7.776 10.359 12.868 -0.0462 0.1717 -0.7227 4648TIP3 H168567 7.735 10.339 12.784 -0.9303 -1.2750 -0.0034 4648TIP3 H268568 7.726 10.433 12.903 -1.8131 -1.2413 -0.0894 4649TIP3 OH268569 9.048 1.622 8.342 0.2684 -0.3517 -0.1377 4649TIP3 H168570 9.076 1.634 8.433 1.2851 -0.8015 -0.3739 4649TIP3 H268571 8.959 1.659 8.339 -0.5388 -2.0164 1.4764 4650TIP3 OH268572 10.264 5.785 13.591 -0.0992 0.3152 -0.3396 4650TIP3 H168573 10.257 5.860 13.650 0.1481 1.2862 -1.5191 4650TIP3 H268574 10.357 5.765 13.588 -0.1788 -0.1611 0.0910 4651TIP3 OH268575 6.472 11.101 14.597 -0.3365 0.1753 -0.0156 4651TIP3 H168576 6.563 11.122 14.618 -0.0760 0.0171 -0.9236 4651TIP3 H268577 6.464 11.007 14.614 -0.2932 0.1658 -0.0477 4652TIP3 OH268578 4.480 11.538 10.396 0.1269 -0.0298 -0.3461 4652TIP3 H168579 4.457 11.623 10.358 -1.9009 -0.1772 0.4200 4652TIP3 H268580 4.418 11.527 10.468 1.3753 -1.4795 0.5596 4653TIP3 OH268581 7.221 4.170 11.980 0.5761 -0.0121 -0.9744 4653TIP3 H168582 7.274 4.223 12.038 1.1708 0.6029 -2.0628 4653TIP3 H268583 7.156 4.230 11.944 0.3406 -0.3409 -1.1125 4654TIP3 OH268584 8.320 5.021 10.324 -1.0266 -0.5425 -0.0041 4654TIP3 H168585 8.370 4.945 10.293 0.8357 -0.7495 3.1346 4654TIP3 H268586 8.373 5.096 10.297 -1.7299 -0.4436 -1.1640 4655TIP3 OH268587 4.933 1.406 13.485 -0.4117 -0.0809 -0.2789 4655TIP3 H168588 5.000 1.369 13.428 -1.1057 -0.4150 -0.8963 4655TIP3 H268589 4.982 1.442 13.559 0.2883 -2.8184 0.7331 4656TIP3 OH268590 2.127 11.347 7.807 -0.3750 0.1366 0.0436 4656TIP3 H168591 2.061 11.401 7.764 0.6408 -0.0387 -1.8661 4656TIP3 H268592 2.207 11.401 7.805 -0.7221 1.1252 3.9527 4657TIP3 OH268593 7.452 1.407 8.150 0.2865 0.4387 -0.2527 4657TIP3 H168594 7.520 1.349 8.182 -2.2418 -1.8601 1.3261 4657TIP3 H268595 7.422 1.366 8.068 -2.6098 -1.6485 1.6723 4658TIP3 OH268596 2.912 6.818 10.696 -0.0716 -0.8477 0.2367 4658TIP3 H168597 2.977 6.852 10.635 -0.0095 0.3222 0.9305 4658TIP3 H268598 2.962 6.789 10.772 -0.3265 -0.0455 0.7260 4659TIP3 OH268599 8.527 1.198 10.401 0.2287 -0.2150 0.6848 4659TIP3 H168600 8.613 1.235 10.420 0.0435 -0.4528 2.1395 4659TIP3 H268601 8.545 1.125 10.342 1.1082 -0.6376 1.4403 4660TIP3 OH268602 1.901 5.884 12.996 0.3423 -0.3967 -0.0277 4660TIP3 H168603 1.838 5.928 13.052 -0.7858 1.6400 -2.7053 4660TIP3 H268604 1.974 5.946 12.988 0.8725 -1.0237 -0.1819 4661TIP3 OH268605 0.976 1.228 11.381 0.1494 -0.4661 0.2464 4661TIP3 H168606 0.905 1.292 11.375 1.2859 0.8677 0.6992 4661TIP3 H268607 0.981 1.191 11.293 -0.3952 0.1980 -0.0783 4662TIP3 OH268608 0.227 4.090 11.310 0.1327 0.7497 0.2399 4662TIP3 H168609 0.229 4.067 11.403 0.1837 -0.1939 0.0172 4662TIP3 H268610 0.315 4.067 11.278 0.8442 3.0207 0.3832 4663TIP3 OH268611 9.245 9.125 12.896 -0.4420 0.1259 0.0553 4663TIP3 H168612 9.261 9.163 12.982 0.1211 -0.8775 0.4164 4663TIP3 H268613 9.195 9.045 12.913 -0.4571 -0.0038 -0.5553 4664TIP3 OH268614 2.426 5.850 9.215 -0.1376 -0.0837 -0.1336 4664TIP3 H168615 2.518 5.874 9.224 0.1715 -0.8329 -1.1520 4664TIP3 H268616 2.381 5.932 9.196 0.8128 -0.1430 -2.9950 4665TIP3 OH268617 2.446 6.749 12.614 -0.3032 0.2765 -0.5266 4665TIP3 H168618 2.465 6.695 12.691 -0.2922 0.6860 -0.2423 4665TIP3 H268619 2.518 6.811 12.609 -0.6600 0.6999 -0.4646 4666TIP3 OH268620 4.523 2.226 8.333 -0.2770 -0.0517 0.2714 4666TIP3 H168621 4.501 2.235 8.426 -1.2643 0.6849 -0.0114 4666TIP3 H268622 4.487 2.305 8.292 0.0833 -0.3990 -0.7508 4667TIP3 OH268623 1.771 2.120 11.020 0.3901 0.2209 0.6316 4667TIP3 H168624 1.856 2.160 11.040 1.1292 -0.4395 -0.9780 4667TIP3 H268625 1.762 2.050 11.084 0.7218 0.7552 1.2735 4668TIP3 OH268626 8.330 3.013 9.861 -0.5590 0.4379 0.0421 4668TIP3 H168627 8.239 2.985 9.870 -0.7158 0.7568 -0.5010 4668TIP3 H268628 8.326 3.085 9.798 -0.0107 0.8813 0.5098 4669TIP3 OH268629 3.816 3.822 12.313 -0.2133 0.0658 -0.1836 4669TIP3 H168630 3.795 3.754 12.377 0.0856 -0.7406 -0.9244 4669TIP3 H268631 3.910 3.837 12.325 0.4975 -2.1247 -2.2913 4670TIP3 OH268632 4.493 2.657 8.364 -0.5980 -0.3359 0.1961 4670TIP3 H168633 4.484 2.610 8.281 -1.6377 0.9199 -0.4482 4670TIP3 H268634 4.558 2.607 8.414 -0.2533 -1.3410 -1.2103 4671TIP3 OH268635 2.763 3.820 9.372 -0.3124 0.6129 -0.3098 4671TIP3 H168636 2.790 3.883 9.306 -0.5393 0.8377 -0.1895 4671TIP3 H268637 2.667 3.823 9.371 -0.3223 0.4301 -0.1510 4672TIP3 OH268638 9.206 1.474 10.711 -0.2611 0.5439 0.7596 4672TIP3 H168639 9.212 1.570 10.710 -0.5540 0.5544 -0.7025 4672TIP3 H268640 9.136 1.453 10.650 0.4299 -0.6389 0.3424 4673TIP3 OH268641 1.856 5.048 14.028 -0.0101 -0.6740 0.4096 4673TIP3 H168642 1.860 5.144 14.029 1.7551 -0.7139 1.1627 4673TIP3 H268643 1.872 5.025 13.937 -0.7366 -0.2617 0.1651 4674TIP3 OH268644 4.295 11.238 8.371 0.1090 0.2287 0.2943 4674TIP3 H168645 4.269 11.329 8.383 1.9658 1.2618 -2.4643 4674TIP3 H268646 4.263 11.216 8.283 -0.3107 -1.8426 0.8995 4675TIP3 OH268647 5.787 2.658 8.786 -0.2314 0.1262 0.1727 4675TIP3 H168648 5.780 2.701 8.700 -1.9981 -0.4935 -0.0176 4675TIP3 H268649 5.775 2.729 8.849 -0.6924 0.3063 -0.1124 4676TIP3 OH268650 9.350 10.125 10.466 -0.5895 -0.2616 0.5316 4676TIP3 H168651 9.306 10.133 10.382 -1.2943 1.5072 1.0126 4676TIP3 H268652 9.339 10.211 10.507 0.8587 -0.6699 1.8880 4677TIP3 OH268653 4.451 4.501 11.288 0.5267 0.4934 0.3197 4677TIP3 H168654 4.527 4.443 11.281 0.5682 0.5419 0.3748 4677TIP3 H268655 4.487 4.584 11.321 0.2636 0.1432 1.5090 4678TIP3 OH268656 2.790 0.992 13.225 -0.3405 0.1294 0.2089 4678TIP3 H168657 2.763 1.082 13.207 0.0213 1.2524 4.2179 4678TIP3 H268658 2.713 0.951 13.264 -0.1847 -0.9895 -0.6157 4679TIP3 OH268659 1.439 9.247 8.072 -0.2457 -0.5023 -0.0842 4679TIP3 H168660 1.478 9.212 7.992 0.0768 2.5893 -1.4588 4679TIP3 H268661 1.345 9.231 8.063 -0.0738 -1.3843 -0.3854 4680TIP3 OH268662 10.350 3.071 10.968 0.3135 -0.1150 0.0578 4680TIP3 H168663 10.434 3.106 10.998 0.2299 -0.3996 0.6478 4680TIP3 H268664 10.287 3.099 11.035 0.0162 -0.2749 -0.1514 4681TIP3 OH268665 0.645 4.163 9.712 -0.0857 -0.1988 0.4725 4681TIP3 H168666 0.717 4.102 9.695 0.3147 0.5248 -0.4740 4681TIP3 H268667 0.650 4.228 9.642 -1.1422 0.3500 0.8747 4682TIP3 OH268668 7.268 10.593 11.759 -0.2197 -0.1994 0.2150 4682TIP3 H168669 7.219 10.568 11.680 -0.8747 -0.5185 0.7101 4682TIP3 H268670 7.200 10.617 11.822 0.3071 0.2018 0.6333 4683TIP3 OH268671 2.627 10.343 10.149 -0.5215 -0.0829 0.1998 4683TIP3 H168672 2.618 10.320 10.241 -2.2172 0.1246 0.1130 4683TIP3 H268673 2.717 10.374 10.141 -1.0031 2.1710 2.3246 4684TIP3 OH268674 3.467 7.660 10.060 -0.2035 -0.4952 -0.0348 4684TIP3 H168675 3.481 7.675 9.966 0.4424 -0.2458 0.0955 4684TIP3 H268676 3.471 7.748 10.098 0.2383 -0.6653 0.3144 4685TIP3 OH268677 2.134 7.880 7.739 -0.1907 0.6302 -0.3939 4685TIP3 H168678 2.182 7.798 7.737 0.6651 1.0785 0.5912 4685TIP3 H268679 2.050 7.860 7.698 -0.6554 -1.1727 1.2452 4686TIP3 OH268680 6.783 10.726 7.875 -0.7876 0.7454 -0.2326 4686TIP3 H168681 6.792 10.757 7.785 -0.3905 -0.7690 -0.7615 4686TIP3 H268682 6.705 10.770 7.909 -1.0106 1.2503 -1.3573 4687TIP3 OH268683 2.794 0.385 10.755 -0.3685 -0.0132 0.3352 4687TIP3 H168684 2.748 0.466 10.732 -1.4070 -0.6303 0.1772 4687TIP3 H268685 2.819 0.346 10.672 -0.8760 -0.4168 0.3687 4688TIP3 OH268686 2.959 7.583 10.755 0.0589 0.0765 -0.1788 4688TIP3 H168687 2.938 7.503 10.706 0.3054 0.5609 -1.1038 4688TIP3 H268688 3.049 7.604 10.728 -0.3214 1.1665 -0.6587 4689TIP3 OH268689 3.493 8.523 9.347 0.0197 0.0180 -0.1115 4689TIP3 H168690 3.536 8.578 9.412 0.6567 1.7186 -1.8831 4689TIP3 H268691 3.460 8.448 9.397 0.3480 1.3026 2.1539 4690TIP3 OH268692 0.414 3.663 10.047 -0.1460 0.1689 0.2809 4690TIP3 H168693 0.484 3.636 10.107 -1.4673 -1.7159 1.1010 4690TIP3 H268694 0.407 3.590 9.985 -1.5841 0.1353 0.4409 4691TIP3 OH268695 3.670 0.708 9.869 -0.5618 -0.4872 0.0242 4691TIP3 H168696 3.733 0.713 9.797 -0.0930 0.1948 0.4825 4691TIP3 H268697 3.585 0.700 9.825 -0.2183 -0.8544 -0.5953 4692TIP3 OH268698 4.860 11.427 12.922 -0.0690 0.5217 0.0134 4692TIP3 H168699 4.893 11.390 13.004 0.7914 0.4808 -0.3433 4692TIP3 H268700 4.936 11.428 12.863 0.0740 3.2946 0.1403 4693TIP3 OH268701 2.868 9.718 9.581 0.4748 0.5189 0.0478 4693TIP3 H168702 2.835 9.801 9.614 0.3070 -0.0890 1.4795 4693TIP3 H268703 2.923 9.742 9.507 -0.7607 1.7752 -0.5071 4694TIP3 OH268704 6.263 6.398 9.026 -0.5022 -0.5316 -0.2369 4694TIP3 H168705 6.336 6.349 9.063 1.2082 0.3122 -2.3048 4694TIP3 H268706 6.229 6.449 9.099 0.9218 -1.0036 0.7947 4695TIP3 OH268707 3.979 9.452 10.316 -0.7870 0.4348 -0.6852 4695TIP3 H168708 4.012 9.363 10.309 -0.3021 0.3629 1.7237 4695TIP3 H268709 4.033 9.502 10.255 0.0740 -0.6474 -0.8404 4696TIP3 OH268710 6.627 7.974 13.867 0.4805 0.5749 0.0185 4696TIP3 H168711 6.546 8.020 13.843 0.1058 0.1658 0.4795 4696TIP3 H268712 6.692 8.006 13.805 -0.3909 -0.2203 -1.3668 4697TIP3 OH268713 1.764 11.030 13.550 -0.4738 -0.6132 0.5814 4697TIP3 H168714 1.846 11.021 13.598 -0.4681 1.4419 1.0746 4697TIP3 H268715 1.784 11.091 13.479 -1.2157 -1.2663 -0.2028 4698TIP3 OH268716 9.141 9.843 8.737 -0.6278 -0.6881 0.0183 4698TIP3 H168717 9.083 9.919 8.742 0.2240 -0.0783 1.1660 4698TIP3 H268718 9.083 9.769 8.716 -1.6451 0.0783 0.0840 4699TIP3 OH268719 5.986 5.982 7.333 0.5330 0.1455 0.0425 4699TIP3 H168720 6.061 6.024 7.291 0.6110 -0.6245 -0.6083 4699TIP3 H268721 5.989 5.892 7.302 -0.0723 -0.1492 0.8246 4700TIP3 OH268722 10.024 5.104 8.358 -0.2992 0.5149 -0.4817 4700TIP3 H168723 10.107 5.146 8.381 -0.0314 0.5875 -1.5478 4700TIP3 H268724 10.044 5.010 8.358 -0.1120 0.5511 -1.1155 4701TIP3 OH268725 9.659 3.565 9.010 -0.1887 -0.2232 -0.8060 4701TIP3 H168726 9.613 3.488 9.042 1.3335 -1.4659 -1.4313 4701TIP3 H268727 9.750 3.550 9.034 0.6658 -0.1816 -3.6633 4702TIP3 OH268728 4.031 1.937 12.732 0.7249 -0.1665 0.4448 4702TIP3 H168729 4.001 1.938 12.823 -2.4196 -1.9552 -0.4172 4702TIP3 H268730 3.968 1.994 12.686 0.0754 -2.0363 -1.0976 4703TIP3 OH268731 7.358 0.636 7.991 -0.7287 -0.4388 -0.3364 4703TIP3 H168732 7.372 0.728 8.015 0.2595 -0.6877 0.1353 4703TIP3 H268733 7.402 0.626 7.907 1.8119 -1.1225 0.9508 4704TIP3 OH268734 9.682 0.155 7.541 0.0650 -0.3410 0.6026 4704TIP3 H168735 9.632 0.110 7.473 2.7051 -1.8821 -0.4667 4704TIP3 H268736 9.729 0.086 7.586 2.4342 1.0883 0.5035 4705TIP3 OH268737 11.317 4.735 8.320 0.3112 0.1218 -0.1491 4705TIP3 H168738 11.339 4.723 8.228 0.1220 0.8536 -0.2968 4705TIP3 H268739 11.224 4.711 8.327 1.1158 -3.3536 0.5503 4706TIP3 OH268740 6.568 9.622 9.604 -0.1980 -0.1390 0.2335 4706TIP3 H168741 6.554 9.552 9.668 -1.4849 -0.5592 -0.4696 4706TIP3 H268742 6.501 9.607 9.537 1.9950 -0.6010 -2.0069 4707TIP3 OH268743 8.692 7.401 8.054 0.2629 0.5252 0.2247 4707TIP3 H168744 8.669 7.492 8.032 -0.0978 0.4057 0.0975 4707TIP3 H268745 8.775 7.386 8.009 2.4550 2.0448 3.3941 4708TIP3 OH268746 6.363 2.075 8.528 0.1189 -0.1284 -0.1013 4708TIP3 H168747 6.335 2.007 8.590 1.0801 -1.3873 -1.0168 4708TIP3 H268748 6.421 2.030 8.467 -0.5482 1.1528 -1.7442 4709TIP3 OH268749 8.493 3.765 12.392 0.4516 0.2352 0.3519 4709TIP3 H168750 8.555 3.825 12.433 -0.1506 0.7977 0.4568 4709TIP3 H268751 8.462 3.709 12.463 1.9650 -1.0793 0.0329 4710TIP3 OH268752 2.943 3.090 12.069 -0.5170 -0.1485 -0.6697 4710TIP3 H168753 2.849 3.110 12.067 -0.5139 -0.1643 -1.1007 4710TIP3 H268754 2.960 3.066 12.160 -0.4671 2.1035 -0.0073 4711TIP3 OH268755 3.086 2.260 10.425 -0.6266 0.4738 -0.2346 4711TIP3 H168756 3.088 2.354 10.409 0.8429 0.1818 -2.0569 4711TIP3 H268757 3.035 2.224 10.353 -1.2169 -0.1609 0.4734 4712TIP3 OH268758 1.682 11.363 12.893 0.2656 0.8099 -0.1741 4712TIP3 H168759 1.621 11.291 12.906 0.0812 0.7564 -1.2787 4712TIP3 H268760 1.646 11.412 12.820 1.7592 0.5416 -1.1276 4713TIP3 OH268761 5.315 6.800 13.508 0.3495 -0.3246 0.0226 4713TIP3 H168762 5.288 6.804 13.417 0.2566 0.7366 0.0852 4713TIP3 H268763 5.245 6.750 13.551 1.2055 -2.2738 -0.7388 4714TIP3 OH268764 4.821 7.650 12.106 -0.0983 0.2321 -0.4702 4714TIP3 H168765 4.792 7.603 12.185 0.3815 -0.3818 -0.6496 4714TIP3 H268766 4.827 7.741 12.134 0.9160 -0.0964 0.4506 4715TIP3 OH268767 4.044 5.829 6.292 0.0504 0.2506 -0.0081 4715TIP3 H168768 4.011 5.897 6.351 -0.3238 0.5053 -0.5046 4715TIP3 H268769 4.138 5.846 6.287 0.2807 -0.4773 1.4098 4716TIP3 OH268770 4.421 5.869 6.905 -0.6364 -0.6798 0.3200 4716TIP3 H168771 4.422 5.899 6.996 0.4093 1.7711 -0.3956 4716TIP3 H268772 4.514 5.863 6.881 -0.8916 -1.6789 -0.4754 4717TIP3 OH268773 9.536 9.740 11.627 0.3651 -0.1264 0.0827 4717TIP3 H168774 9.524 9.829 11.594 0.8238 0.1906 0.7284 4717TIP3 H268775 9.456 9.694 11.604 0.1824 0.4196 -0.3860 4718TIP3 OH268776 2.546 3.825 14.067 -0.5081 0.3221 -0.3623 4718TIP3 H168777 2.593 3.908 14.081 -1.5672 1.2641 -2.0992 4718TIP3 H268778 2.615 3.760 14.056 0.3805 0.5677 2.7050 4719TIP3 OH268779 5.920 6.426 10.028 0.5745 -0.7585 0.0680 4719TIP3 H168780 5.867 6.461 9.957 -0.5292 -0.5945 0.9556 4719TIP3 H268781 5.998 6.482 10.029 -0.4028 0.6491 0.3882 4720TIP3 OH268782 1.375 1.317 11.213 -0.1979 -0.3609 0.4784 4720TIP3 H168783 1.367 1.256 11.286 0.9532 2.1102 2.8831 4720TIP3 H268784 1.469 1.323 11.197 -0.1957 1.3701 0.9366 4721TIP3 OH268785 8.107 2.926 7.889 -0.1915 0.1984 0.0083 4721TIP3 H168786 8.148 2.932 7.975 1.2319 2.5013 -0.7476 4721TIP3 H268787 8.144 2.847 7.849 1.5929 0.8311 0.3431 4722TIP3 OH268788 4.031 0.216 13.504 -0.0599 0.0432 -0.0297 4722TIP3 H168789 4.063 0.145 13.559 -0.7567 -0.4446 -0.2404 4722TIP3 H268790 4.018 0.177 13.418 0.2887 0.6172 -0.3513 4723TIP3 OH268791 9.409 10.408 11.697 0.2440 -0.3026 0.1740 4723TIP3 H168792 9.319 10.426 11.721 0.8631 -0.2537 2.6627 4723TIP3 H268793 9.448 10.368 11.775 2.5183 0.1624 -0.6326 4724TIP3 OH268794 5.694 6.771 7.969 -0.1417 0.3679 -0.2185 4724TIP3 H168795 5.664 6.754 7.880 -0.3029 1.0706 -0.3003 4724TIP3 H268796 5.686 6.687 8.013 1.1901 -0.3244 -1.2246 4725TIP3 OH268797 4.051 3.142 11.436 -0.1138 -0.0344 -0.5420 4725TIP3 H168798 4.061 3.126 11.529 1.3436 0.0460 -0.6748 4725TIP3 H268799 4.136 3.173 11.407 -0.7515 0.6401 -1.7657 4726TIP3 OH268800 2.699 5.149 9.781 0.0556 -0.3501 -0.0711 4726TIP3 H168801 2.674 5.088 9.851 -0.0956 0.1554 0.3303 4726TIP3 H268802 2.673 5.235 9.815 -0.3776 -0.1334 -0.9176 4727TIP3 OH268803 3.270 3.561 11.464 0.0413 -0.3939 -0.4078 4727TIP3 H168804 3.250 3.472 11.492 0.9370 -0.8921 -1.2479 4727TIP3 H268805 3.190 3.591 11.421 -0.0163 -1.1090 -0.8335 4728TIP3 OH268806 2.885 4.346 9.963 -0.1811 0.3343 0.3168 4728TIP3 H168807 2.897 4.253 9.941 -1.9971 -0.0351 0.7031 4728TIP3 H268808 2.856 4.386 9.881 2.9953 1.1658 -0.5492 4729TIP3 OH268809 4.393 2.105 12.172 0.1150 -0.4183 0.3605 4729TIP3 H168810 4.430 2.036 12.228 -1.1758 -1.7845 -0.4110 4729TIP3 H268811 4.461 2.172 12.170 2.5917 -2.7734 -0.9517 4730TIP3 OH268812 4.404 2.058 9.545 -0.7570 -0.1039 -0.0610 4730TIP3 H168813 4.321 2.069 9.499 -0.8074 -1.6933 -0.3948 4730TIP3 H268814 4.382 2.010 9.624 -0.1434 -0.6399 -0.2107 4731TIP3 OH268815 11.544 0.941 7.356 -0.4826 -0.0039 -0.5896 4731TIP3 H168816 11.530 0.847 7.370 -0.9243 0.4587 2.8720 4731TIP3 H268817 11.633 0.957 7.388 -0.1016 0.6543 -1.9207 4732TIP3 OH268818 6.571 6.267 8.674 0.3329 -0.3507 -0.4355 4732TIP3 H168819 6.606 6.296 8.590 1.1981 -0.2148 -0.0315 4732TIP3 H268820 6.648 6.254 8.729 0.0717 -3.4781 -0.6048 4733TIP3 OH268821 3.853 9.005 10.085 -0.1321 0.1030 0.1362 4733TIP3 H168822 3.923 8.951 10.119 0.9428 0.4115 -1.4819 4733TIP3 H268823 3.829 9.063 10.158 2.0920 0.7691 0.3966 4734TIP3 OH268824 8.365 3.231 11.246 0.2753 -0.2413 0.0306 4734TIP3 H168825 8.391 3.298 11.183 1.4671 0.0094 0.7671 4734TIP3 H268826 8.447 3.187 11.270 -0.2755 -0.9096 0.7522 4735TIP3 OH268827 2.357 8.307 7.686 -0.2367 -0.2042 0.0327 4735TIP3 H168828 2.319 8.244 7.747 0.6817 -1.3075 -0.5063 4735TIP3 H268829 2.438 8.266 7.657 -1.0215 -0.0869 -2.5358 4736TIP3 OH268830 8.629 5.772 10.020 -0.4264 0.1661 0.4498 4736TIP3 H168831 8.537 5.788 10.000 -0.1489 0.3269 -0.7836 4736TIP3 H268832 8.676 5.845 9.977 0.5000 -1.5155 -1.5801 4737TIP3 OH268833 5.655 5.745 9.515 -0.2665 0.3329 -0.3822 4737TIP3 H168834 5.621 5.667 9.471 0.3691 -0.2044 0.0604 4737TIP3 H268835 5.582 5.807 9.513 -1.0701 -0.5714 0.0101 4738TIP3 OH268836 0.810 1.891 12.654 -0.0030 -0.2812 0.5869 4738TIP3 H168837 0.810 1.978 12.694 0.2788 -0.0711 0.1369 4738TIP3 H268838 0.889 1.849 12.688 -0.0110 -0.2734 0.6145 4739TIP3 OH268839 2.832 1.688 13.346 0.2377 -0.0661 -0.0834 4739TIP3 H168840 2.739 1.686 13.367 0.2962 0.5116 0.2419 4739TIP3 H268841 2.865 1.602 13.373 -0.0910 -0.0637 0.3316 4740TIP3 OH268842 2.262 11.549 8.950 -0.8720 -0.2414 -0.4002 4740TIP3 H168843 2.228 11.549 8.860 0.8642 -0.7563 -1.1052 4740TIP3 H268844 2.250 11.459 8.980 1.2231 -0.8745 -1.2585 4741TIP3 OH268845 9.062 0.837 10.892 -0.1835 -0.1380 -0.5459 4741TIP3 H168846 8.983 0.886 10.912 0.3507 0.7050 -0.4229 4741TIP3 H268847 9.121 0.856 10.965 -0.8005 -2.9883 0.8388 4742TIP3 OH268848 6.904 2.639 13.630 0.0045 0.1864 -0.2159 4742TIP3 H168849 6.849 2.561 13.632 0.0054 0.1301 -1.6023 4742TIP3 H268850 6.871 2.694 13.701 -0.1255 -0.9711 0.6513 4743TIP3 OH268851 6.867 1.091 10.503 0.0358 -0.4001 -0.1662 4743TIP3 H168852 6.805 1.090 10.577 0.3485 -1.2756 0.0930 4743TIP3 H268853 6.838 1.020 10.447 1.6757 -1.8195 0.7047 4744TIP3 OH268854 0.861 5.110 11.805 0.2986 -0.3635 0.2389 4744TIP3 H168855 0.880 5.131 11.896 2.7964 -0.4658 -0.1826 4744TIP3 H268856 0.824 5.191 11.769 -0.1708 -0.1470 1.1737 4745TIP3 OH268857 3.364 1.669 13.805 0.5348 0.1369 -0.2701 4745TIP3 H168858 3.404 1.582 13.796 0.0151 -0.3310 1.5186 4745TIP3 H268859 3.435 1.725 13.834 0.8768 0.3463 -1.4486 4746TIP3 OH268860 6.939 4.628 14.531 -0.1991 -0.0895 -0.3366 4746TIP3 H168861 7.032 4.610 14.544 0.6558 1.2098 -3.6021 4746TIP3 H268862 6.898 4.541 14.533 1.1667 -0.7500 0.4595 4747TIP3 OH268863 2.610 7.180 8.769 -0.2866 0.2295 0.4978 4747TIP3 H168864 2.638 7.090 8.784 -0.7207 -0.3538 -1.7997 4747TIP3 H268865 2.690 7.226 8.743 -0.5591 -0.3075 -1.4462 4748TIP3 OH268866 7.375 1.881 9.431 -0.1152 -0.4925 -0.6797 4748TIP3 H168867 7.374 1.897 9.525 -1.6339 0.0372 -0.7480 4748TIP3 H268868 7.446 1.936 9.398 -0.1084 -0.0377 0.0690 4749TIP3 OH268869 11.301 5.599 11.477 -0.5940 -0.2059 0.2533 4749TIP3 H168870 11.349 5.681 11.474 -0.7319 -0.1505 -1.4281 4749TIP3 H268871 11.213 5.621 11.446 0.1216 -1.3985 -3.0951 4750TIP3 OH268872 7.003 10.338 10.987 0.0157 -0.2253 -0.3170 4750TIP3 H168873 7.052 10.324 11.067 2.5291 0.9415 -1.5446 4750TIP3 H268874 6.924 10.284 10.997 -0.6366 1.0975 3.5815 4751TIP3 OH268875 5.637 8.511 10.423 0.5981 -0.5018 0.8410 4751TIP3 H168876 5.713 8.462 10.391 -0.0743 -0.9031 -0.2312 4751TIP3 H268877 5.591 8.538 10.343 -0.4774 -0.4118 1.4667 4752TIP3 OH268878 3.675 5.589 14.469 0.1263 0.1096 0.7791 4752TIP3 H168879 3.755 5.598 14.522 0.6749 0.9966 -0.1679 4752TIP3 H268880 3.607 5.631 14.522 0.1482 -1.1259 1.8389 4753TIP3 OH268881 10.305 0.796 11.227 0.2536 0.1206 0.1410 4753TIP3 H168882 10.364 0.755 11.164 -1.3179 -1.5035 -0.3823 4753TIP3 H268883 10.280 0.879 11.186 1.8143 0.6599 0.2096 4754TIP3 OH268884 11.030 0.683 11.182 0.1348 0.3493 -0.0193 4754TIP3 H168885 11.045 0.593 11.213 0.2518 0.2956 -0.2308 4754TIP3 H268886 10.989 0.727 11.256 -0.7266 -0.1090 -0.2087 4755TIP3 OH268887 4.303 6.705 7.803 -0.4274 0.2050 -0.4405 4755TIP3 H168888 4.235 6.713 7.736 0.0350 1.7206 -0.7682 4755TIP3 H268889 4.354 6.628 7.777 0.1513 1.1401 -2.2420 4756TIP3 OH268890 1.076 6.779 9.892 0.4303 0.2480 -0.3483 4756TIP3 H168891 1.109 6.701 9.937 -2.4307 -0.4495 0.7674 4756TIP3 H268892 1.143 6.799 9.827 3.3438 -0.5228 2.1573 4757TIP3 OH268893 4.108 8.524 8.927 -0.0955 -0.3198 0.3935 4757TIP3 H168894 4.167 8.555 8.859 0.1470 0.1459 0.8021 4757TIP3 H268895 4.155 8.454 8.971 0.2175 0.1317 0.7968 4758TIP3 OH268896 9.487 7.314 8.520 0.4968 -0.0214 -0.0504 4758TIP3 H168897 9.574 7.351 8.535 0.3393 0.5007 -0.3733 4758TIP3 H268898 9.428 7.389 8.526 0.2418 -0.0750 -1.4358 4759TIP3 OH268899 5.236 6.656 9.643 0.5323 0.1109 -0.1127 4759TIP3 H168900 5.191 6.617 9.717 -1.7086 -2.0201 -2.3908 4759TIP3 H268901 5.320 6.610 9.639 0.1020 -0.7368 0.3294 4760TIP3 OH268902 4.709 8.350 10.217 0.5831 -0.0330 -0.2507 4760TIP3 H168903 4.662 8.385 10.142 -1.5616 -0.7145 0.6991 4760TIP3 H268904 4.671 8.263 10.231 1.8377 -0.4417 0.8583 4761TIP3 OH268905 9.232 7.135 13.567 0.1605 -0.6801 -0.4249 4761TIP3 H168906 9.190 7.142 13.653 0.3319 -0.6140 -0.3477 4761TIP3 H268907 9.159 7.117 13.507 -0.0632 0.0118 -0.3746 4762TIP3 OH268908 8.240 8.876 14.109 -0.5759 0.5851 0.2040 4762TIP3 H168909 8.242 8.910 14.198 0.0459 1.6754 -0.2141 4762TIP3 H268910 8.254 8.953 14.053 -0.4459 -0.1602 -0.8187 4763TIP3 OH268911 6.224 7.477 7.424 -0.0655 -0.0759 -0.2969 4763TIP3 H168912 6.269 7.409 7.374 0.1612 1.0850 -1.7357 4763TIP3 H268913 6.211 7.438 7.510 -0.0278 -1.9717 -1.0933 4764TIP3 OH268914 9.986 0.656 13.087 -0.2027 0.2696 0.7059 4764TIP3 H168915 10.009 0.577 13.037 -0.9814 -0.3729 1.3237 4764TIP3 H268916 9.892 0.647 13.103 -0.4156 1.5949 0.3534 4765TIP3 OH268917 3.696 0.145 8.830 -0.0569 -0.2984 -0.3769 4765TIP3 H168918 3.613 0.097 8.830 0.4183 -1.2072 -2.3076 4765TIP3 H268919 3.671 0.235 8.854 -1.4480 -0.7402 -0.0364 4766TIP3 OH268920 5.373 7.285 8.250 0.8558 -0.2996 -0.5527 4766TIP3 H168921 5.327 7.368 8.257 -1.5815 -1.6912 2.8379 4766TIP3 H268922 5.462 7.308 8.222 0.2061 3.3562 -0.0098 4767TIP3 OH268923 0.674 8.412 12.768 -0.1822 0.2950 0.2452 4767TIP3 H168924 0.617 8.486 12.749 -1.0172 0.0331 1.5872 4767TIP3 H268925 0.621 8.353 12.822 1.2446 -0.1045 1.2965 4768TIP3 OH268926 9.411 8.272 8.712 0.0852 -0.0331 0.3772 4768TIP3 H168927 9.397 8.323 8.791 -2.1662 -1.3626 0.9173 4768TIP3 H268928 9.345 8.304 8.651 -1.0157 -1.8354 0.5481 4769TIP3 OH268929 10.545 11.391 12.496 -0.0492 0.8148 -0.5296 4769TIP3 H168930 10.611 11.412 12.561 -0.4895 -2.0040 0.9666 4769TIP3 H268931 10.594 11.378 12.415 1.0147 0.4246 0.1647 4770TIP3 OH268932 1.536 2.210 8.452 0.5256 -0.1293 -0.4555 4770TIP3 H168933 1.580 2.294 8.438 0.7239 -0.5395 -2.6134 4770TIP3 H268934 1.459 2.214 8.395 1.2499 -1.9142 -1.6231 4771TIP3 OH268935 0.889 5.119 8.969 0.5680 0.5848 0.0784 4771TIP3 H168936 0.972 5.115 9.016 0.2514 0.7792 0.6736 4771TIP3 H268937 0.894 5.198 8.916 1.1193 0.1091 -0.5958 4772TIP3 OH268938 9.530 6.797 11.992 0.7885 0.5561 0.1090 4772TIP3 H168939 9.534 6.892 11.985 0.6542 0.6355 1.0585 4772TIP3 H268940 9.491 6.780 12.078 0.1357 -0.3482 -0.3428 4773TIP3 OH268941 0.924 5.887 12.505 0.2374 -0.1300 -0.0248 4773TIP3 H168942 1.002 5.843 12.538 -0.4698 -0.1460 1.7056 4773TIP3 H268943 0.927 5.974 12.545 -0.0919 0.2482 -0.8016 4774TIP3 OH268944 1.989 6.534 10.076 0.4923 -0.0026 0.0759 4774TIP3 H168945 2.008 6.490 10.159 -0.3342 -3.0460 -1.2031 4774TIP3 H268946 1.894 6.544 10.076 0.3757 -0.9834 -0.9059 4775TIP3 OH268947 5.142 7.514 10.136 0.1846 1.0159 -0.2543 4775TIP3 H168948 5.151 7.506 10.231 1.3693 -0.5987 -0.4586 4775TIP3 H268949 5.079 7.445 10.112 -0.0849 1.3939 -0.6548 4776TIP3 OH268950 3.789 3.425 11.715 -0.5223 -0.0139 0.0597 4776TIP3 H168951 3.866 3.375 11.743 -0.3679 0.0195 -0.2983 4776TIP3 H268952 3.824 3.509 11.687 -0.6465 -0.1157 -0.4149 4777TIP3 OH268953 11.461 3.259 12.029 0.0542 -0.5376 -0.2411 4777TIP3 H168954 11.491 3.298 11.946 0.4455 -0.2586 0.0292 4777TIP3 H268955 11.510 3.177 12.036 0.5959 -0.1912 0.0886 4778TIP3 OH268956 9.181 10.472 7.197 -0.0968 0.1794 0.1777 4778TIP3 H168957 9.189 10.404 7.265 1.8276 -1.5837 -1.6677 4778TIP3 H268958 9.232 10.546 7.231 -1.0895 0.2412 1.6232 4779TIP3 OH268959 4.480 7.161 8.437 0.5095 0.6621 0.0980 4779TIP3 H168960 4.388 7.186 8.451 -0.2098 -1.7178 0.0645 4779TIP3 H268961 4.522 7.177 8.522 -0.3809 0.1121 0.6661 4780TIP3 OH268962 1.741 0.711 8.225 0.1675 0.2813 -0.4858 4780TIP3 H168963 1.730 0.646 8.295 1.1037 -0.0256 -0.6105 4780TIP3 H268964 1.799 0.777 8.263 -0.4629 0.8456 -0.4948 4781TIP3 OH268965 6.668 0.013 12.825 0.1873 -0.3942 -0.6103 4781TIP3 H168966 6.681 -0.054 12.892 -0.4203 0.5663 0.5199 4781TIP3 H268967 6.681 0.096 12.872 1.4693 0.2908 -2.0820 4782TIP3 OH268968 8.080 7.301 11.568 0.2910 0.2361 0.1128 4782TIP3 H168969 8.087 7.264 11.656 1.0799 -1.5845 -0.6615 4782TIP3 H268970 8.170 7.299 11.535 0.2829 2.4598 -0.1751 4783TIP3 OH268971 5.382 4.205 10.251 -0.5725 0.1494 -0.1028 4783TIP3 H168972 5.349 4.230 10.165 -0.7371 1.0078 0.1935 4783TIP3 H268973 5.477 4.218 10.245 -0.7148 1.5258 0.2373 4784TIP3 OH268974 4.876 2.560 10.529 -0.1541 -0.3260 -0.4931 4784TIP3 H168975 4.863 2.655 10.523 -0.6388 -0.4403 -1.4156 4784TIP3 H268976 4.969 2.550 10.549 0.4213 0.3035 -2.6018 4785TIP3 OH268977 5.589 7.448 9.702 0.3676 -0.4415 1.1987 4785TIP3 H168978 5.674 7.476 9.736 0.3281 0.3037 0.7137 4785TIP3 H268979 5.605 7.360 9.667 0.9972 -0.2170 0.9084 4786TIP3 OH268980 6.322 7.927 9.905 -0.2485 -0.3230 0.2385 4786TIP3 H168981 6.264 7.949 9.832 0.3499 -1.8556 -0.7373 4786TIP3 H268982 6.279 7.966 9.981 -1.7467 -0.0714 -0.6825 4787TIP3 OH268983 3.439 6.197 10.041 -0.2980 0.5033 0.1595 4787TIP3 H168984 3.408 6.249 10.115 -0.9918 -0.9760 0.9636 4787TIP3 H268985 3.361 6.181 9.988 0.3358 2.2105 -1.3663 4788TIP3 OH268986 3.298 9.750 12.671 -0.0644 -0.3942 0.9950 4788TIP3 H168987 3.241 9.753 12.748 -0.2534 -2.2629 0.9836 4788TIP3 H268988 3.270 9.671 12.625 1.2479 -0.2758 -0.0456 4789TIP3 OH268989 6.856 2.643 9.757 0.0599 -0.2740 -0.4367 4789TIP3 H168990 6.950 2.640 9.775 -0.0646 1.2696 0.7387 4789TIP3 H268991 6.838 2.736 9.738 -1.3591 -0.3582 0.2962 4790TIP3 OH268992 2.607 7.809 8.355 -0.6952 0.0497 0.2198 4790TIP3 H168993 2.620 7.715 8.351 0.0787 0.1274 0.7037 4790TIP3 H268994 2.513 7.820 8.371 -0.8424 -0.6186 -0.1433 4791TIP3 OH268995 0.956 8.602 9.370 0.3746 0.2695 -0.2994 4791TIP3 H168996 0.923 8.528 9.318 -0.0664 -0.1209 0.5144 4791TIP3 H268997 0.998 8.561 9.446 -0.5908 0.8538 0.5799 4792TIP3 OH268998 3.192 7.903 10.731 -0.1168 0.1156 -0.0071 4792TIP3 H168999 3.146 7.819 10.731 -1.7488 0.9709 -0.2610 4792TIP3 H269000 3.245 7.901 10.811 -0.3241 -1.0482 0.1156 4793TIP3 OH269001 2.276 6.695 10.063 -0.1132 0.2865 0.1813 4793TIP3 H169002 2.317 6.640 10.130 -1.3428 0.1290 0.8373 4793TIP3 H269003 2.197 6.647 10.037 0.0906 0.5729 -1.0471 4794TIP3 OH269004 5.117 0.620 10.039 -0.0181 0.4238 -0.0541 4794TIP3 H169005 5.039 0.565 10.043 -0.1110 0.3714 -1.8933 4794TIP3 H269006 5.119 0.664 10.124 -2.0701 0.4553 0.0368 4795TIP3 OH269007 6.466 11.561 13.451 0.2491 0.2999 0.0902 4795TIP3 H169008 6.397 11.554 13.386 -0.5638 1.2984 0.8122 4795TIP3 H269009 6.421 11.583 13.533 1.2708 -0.5982 0.9318 4796TIP3 OH269010 11.272 8.395 8.745 -0.2188 0.1241 0.4834 4796TIP3 H169011 11.239 8.313 8.783 1.4156 -0.4697 0.7012 4796TIP3 H269012 11.259 8.460 8.814 -0.3512 -0.2317 0.7985 4797TIP3 OH269013 2.904 8.394 11.578 -0.3611 0.0012 0.6071 4797TIP3 H169014 2.871 8.483 11.567 -0.1024 0.1332 0.8808 4797TIP3 H269015 2.929 8.367 11.490 1.0017 0.7741 0.7136 4798TIP3 OH269016 3.786 11.274 9.490 -0.1005 -0.2611 0.6152 4798TIP3 H169017 3.874 11.302 9.466 -0.2845 0.1441 0.3843 4798TIP3 H269018 3.788 11.263 9.585 -0.1659 1.1396 0.8106 4799TIP3 OH269019 4.157 5.627 12.996 -0.0892 0.1491 0.1303 4799TIP3 H169020 4.194 5.550 13.040 0.2328 -0.2021 -0.7131 4799TIP3 H269021 4.219 5.645 12.925 -0.1062 1.2634 0.3889 4800TIP3 OH269022 6.566 11.029 13.029 -0.1684 -0.2712 0.5474 4800TIP3 H169023 6.611 11.058 13.109 -0.7893 -0.9684 1.1602 4800TIP3 H269024 6.475 11.018 13.055 -0.4483 -0.1789 -0.3520 4801TIP3 OH269025 1.065 5.656 8.615 -0.3243 0.4764 -0.0201 4801TIP3 H169026 0.999 5.589 8.597 -0.5500 -0.0491 2.4384 4801TIP3 H269027 1.111 5.668 8.532 -3.0271 0.3606 -1.6427 4802TIP3 OH269028 3.254 8.295 13.331 0.1106 -0.1072 0.3935 4802TIP3 H169029 3.216 8.360 13.391 0.5855 0.6987 -0.1649 4802TIP3 H269030 3.247 8.212 13.379 0.8188 0.5705 1.7277 4803TIP3 OH269031 9.901 6.066 12.731 -0.0891 -0.2193 0.1379 4803TIP3 H169032 9.838 5.995 12.723 0.1334 -0.4372 0.3231 4803TIP3 H269033 9.858 6.141 12.689 -0.0829 -0.6137 -0.6038 4804TIP3 OH269034 2.975 3.553 11.490 0.1071 -0.4334 0.3910 4804TIP3 H169035 2.952 3.471 11.447 -0.1759 -0.5853 0.8358 4804TIP3 H269036 2.918 3.558 11.566 -0.8499 0.8327 -0.3685 4805TIP3 OH269037 7.253 4.527 11.532 0.6412 0.5176 -0.0847 4805TIP3 H169038 7.166 4.490 11.547 0.8782 -0.7323 -1.5536 4805TIP3 H269039 7.310 4.451 11.522 1.7089 1.3113 -0.2194 4806TIP3 OH269040 9.930 5.001 9.746 0.1866 -0.4309 -0.0674 4806TIP3 H169041 9.974 4.923 9.713 -0.0417 -1.7094 2.3935 4806TIP3 H269042 9.838 4.988 9.724 0.5691 1.0182 -2.9427 4807TIP3 OH269043 0.651 2.926 10.482 -0.3986 -0.3444 0.5544 4807TIP3 H169044 0.710 2.948 10.554 -0.1308 -1.6439 0.7447 4807TIP3 H269045 0.586 2.867 10.521 -0.3898 -0.8770 -0.2161 4808TIP3 OH269046 6.997 2.316 8.773 0.3002 0.0586 0.2603 4808TIP3 H169047 6.926 2.311 8.710 1.4908 2.0700 -1.3513 4808TIP3 H269048 7.012 2.410 8.785 1.8677 -0.3056 1.5050 4809TIP3 OH269049 6.852 8.222 11.327 0.2798 0.4635 0.0256 4809TIP3 H169050 6.847 8.135 11.365 -0.0284 0.0020 -1.0284 4809TIP3 H269051 6.941 8.251 11.346 0.0329 0.4097 1.3786 4810TIP3 OH269052 9.520 2.118 8.403 -0.7007 0.0269 -0.2314 4810TIP3 H169053 9.518 2.131 8.497 1.3932 1.3029 -0.3149 4810TIP3 H269054 9.602 2.070 8.386 -0.5407 0.6877 -1.4787 4811TIP3 OH269055 2.016 1.661 14.972 -0.7151 0.1360 -0.2250 4811TIP3 H169056 1.937 1.630 14.926 -0.6642 0.4098 -0.5007 4811TIP3 H269057 2.072 1.583 14.978 -0.1815 0.3680 -1.7699 4812TIP3 OH269058 8.862 4.407 8.995 0.0674 -0.5392 0.3903 4812TIP3 H169059 8.771 4.386 9.018 -0.5944 0.9889 -0.6529 4812TIP3 H269060 8.904 4.423 9.079 -0.9632 -0.0553 0.8413 4813TIP3 OH269061 10.181 5.188 12.125 -0.1637 0.3619 -1.0324 4813TIP3 H169062 10.192 5.174 12.031 -0.2568 -0.8406 -0.8853 4813TIP3 H269063 10.194 5.101 12.163 -0.1423 0.8326 0.0672 4814TIP3 OH269064 4.547 10.453 7.797 0.3929 -0.9568 0.9311 4814TIP3 H169065 4.483 10.428 7.863 -0.2284 -1.6444 0.0980 4814TIP3 H269066 4.502 10.439 7.713 0.2405 2.3260 0.3475 4815TIP3 OH269067 4.054 4.498 14.420 0.3397 0.3817 -0.2083 4815TIP3 H169068 4.004 4.518 14.341 1.5613 -0.5526 -1.2491 4815TIP3 H269069 4.126 4.561 14.419 1.5047 -0.9192 -0.9560 4816TIP3 OH269070 6.323 5.633 14.261 -0.3704 -0.1460 -0.0644 4816TIP3 H169071 6.329 5.703 14.325 0.6858 1.1620 -1.5370 4816TIP3 H269072 6.231 5.634 14.233 -0.5019 0.2120 0.3693 4817TIP3 OH269073 11.390 9.827 13.483 0.1966 -0.2038 -0.2612 4817TIP3 H169074 11.371 9.859 13.571 -1.3969 -0.5838 -0.4455 4817TIP3 H269075 11.434 9.743 13.497 -0.2178 -0.3526 0.1744 4818TIP3 OH269076 3.378 7.529 11.204 0.4942 0.2204 0.2909 4818TIP3 H169077 3.331 7.612 11.196 -0.0761 -0.1857 -0.8264 4818TIP3 H269078 3.443 7.532 11.134 -0.3950 -0.8019 -0.6268 4819TIP3 OH269079 4.175 9.664 12.378 0.3460 0.0873 0.2424 4819TIP3 H169080 4.144 9.755 12.382 1.5267 0.5759 -0.8823 4819TIP3 H269081 4.095 9.612 12.375 -0.4123 1.2208 -1.2059 4820TIP3 OH269082 3.322 0.616 13.183 -0.1722 0.0875 -0.0225 4820TIP3 H169083 3.382 0.575 13.245 0.5801 0.6439 -0.3680 4820TIP3 H269084 3.370 0.618 13.100 -1.0839 -0.4618 -0.5928 4821TIP3 OH269085 7.327 3.434 10.830 0.5596 0.1263 -0.4989 4821TIP3 H169086 7.330 3.529 10.838 1.5924 0.3898 -2.9886 4821TIP3 H269087 7.234 3.412 10.840 0.5113 1.0901 2.0743 4822TIP3 OH269088 4.056 11.083 9.381 0.4921 -0.1714 -0.5807 4822TIP3 H169089 3.970 11.080 9.338 0.7551 -0.1745 -1.1102 4822TIP3 H269090 4.066 11.175 9.406 -0.1049 -0.3614 0.3884 4823TIP3 OH269091 7.229 8.499 9.916 -0.5819 -0.2173 0.4086 4823TIP3 H169092 7.191 8.413 9.899 -1.0430 0.1043 -0.2268 4823TIP3 H269093 7.323 8.487 9.904 -0.8598 -0.0108 -2.5493 4824TIP3 OH269094 2.585 0.122 11.332 -0.6718 0.3400 0.3116 4824TIP3 H169095 2.639 0.198 11.312 -0.4452 0.0963 -0.0089 4824TIP3 H269096 2.644 0.047 11.324 -0.9255 0.1164 0.4925 4825TIP3 OH269097 4.733 7.491 8.580 -0.1244 0.1193 -0.5284 4825TIP3 H169098 4.677 7.451 8.513 -1.0428 -0.2518 0.4207 4825TIP3 H269099 4.794 7.421 8.605 -0.9492 -0.3430 0.2724 4826TIP3 OH269100 10.570 0.616 13.081 0.6356 0.0795 0.0076 4826TIP3 H169101 10.599 0.647 12.996 0.9373 0.5696 0.2871 4826TIP3 H269102 10.527 0.692 13.121 1.7865 0.2945 0.8881 4827TIP3 OH269103 1.029 11.220 10.063 -0.8105 -0.4542 -0.0907 4827TIP3 H169104 1.123 11.204 10.061 -0.2377 2.1004 1.2392 4827TIP3 H269105 1.008 11.253 9.976 -0.5336 -1.1731 -0.4385 4828TIP3 OH269106 2.664 5.220 11.701 0.0613 -0.3358 -0.0977 4828TIP3 H169107 2.624 5.173 11.628 0.9331 1.0051 -1.5009 4828TIP3 H269108 2.632 5.310 11.692 3.0565 0.7464 -1.1476 4829TIP3 OH269109 5.822 6.364 7.716 0.1437 -0.1411 0.8272 4829TIP3 H169110 5.885 6.293 7.704 0.6017 0.2284 0.9958 4829TIP3 H269111 5.875 6.444 7.713 -0.6584 0.3829 -1.8896 4830TIP3 OH269112 8.510 5.828 9.421 0.1569 0.1809 -0.4038 4830TIP3 H169113 8.438 5.867 9.470 -0.9370 -2.0264 -0.0929 4830TIP3 H269114 8.588 5.874 9.451 -0.8667 1.0669 1.0155 4831TIP3 OH269115 10.559 5.841 13.301 -0.0755 -0.0241 -0.2383 4831TIP3 H169116 10.469 5.872 13.290 0.6041 2.0446 -0.3366 4831TIP3 H269117 10.574 5.783 13.226 -1.4939 -0.8982 0.1094 4832TIP3 OH269118 9.626 10.238 10.520 -0.2843 0.3232 -0.5013 4832TIP3 H169119 9.612 10.152 10.480 -0.8639 0.2152 -0.0837 4832TIP3 H269120 9.603 10.225 10.612 0.4136 0.7301 -0.2674 4833TIP3 OH269121 0.345 4.192 12.695 0.2556 0.4051 -0.0723 4833TIP3 H169122 0.263 4.238 12.713 -0.2389 -1.1454 1.9522 4833TIP3 H269123 0.341 4.113 12.749 1.3356 -1.7783 -2.9439 4834TIP3 OH269124 2.264 8.958 11.379 0.1507 0.3549 0.3901 4834TIP3 H169125 2.265 8.934 11.471 -3.4580 -1.1630 0.2168 4834TIP3 H269126 2.207 9.035 11.374 1.1633 1.0816 -0.4939 4835TIP3 OH269127 9.804 2.042 8.313 0.4580 0.1862 0.3078 4835TIP3 H169128 9.884 2.016 8.359 0.2826 -2.7252 -0.8689 4835TIP3 H269129 9.828 2.044 8.221 -0.7627 -0.5330 -0.0498 4836TIP3 OH269130 1.217 5.580 13.551 0.8815 -0.2875 0.4937 4836TIP3 H169131 1.239 5.526 13.628 0.2289 -1.4576 -0.1118 4836TIP3 H269132 1.292 5.569 13.493 0.2833 -1.4371 -0.0846 4837TIP3 OH269133 5.920 4.074 13.929 0.1437 -0.2845 0.1623 4837TIP3 H169134 5.883 4.026 13.854 -0.0854 -2.5939 1.6429 4837TIP3 H269135 5.849 4.131 13.958 -0.7024 -1.3317 0.2084 4838TIP3 OH269136 3.514 5.493 8.220 -0.0384 0.2183 -0.1747 4838TIP3 H169137 3.552 5.414 8.258 -0.1700 -1.0994 -2.5184 4838TIP3 H269138 3.564 5.506 8.139 0.1872 2.7778 0.3143 4839TIP3 OH269139 4.755 10.068 14.414 0.4281 -0.1493 -0.1950 4839TIP3 H169140 4.668 10.031 14.397 0.6878 -0.8831 0.0026 4839TIP3 H269141 4.750 10.100 14.504 0.6267 -1.0171 0.1349 4840TIP3 OH269142 8.269 9.946 8.492 0.0726 -0.1356 -0.1030 4840TIP3 H169143 8.321 10.002 8.435 0.1176 0.9913 1.0083 4840TIP3 H269144 8.179 9.960 8.465 -0.2443 2.7771 1.9639 4841TIP3 OH269145 7.229 10.842 14.490 -0.1395 0.1229 0.5263 4841TIP3 H169146 7.275 10.819 14.571 -0.5263 -0.3094 0.6242 4841TIP3 H269147 7.278 10.797 14.421 -0.3831 -0.2985 0.6259 4842TIP3 OH269148 10.194 7.871 10.529 0.6380 0.2152 -0.0651 4842TIP3 H169149 10.227 7.904 10.613 0.4936 0.2017 -0.0028 4842TIP3 H269150 10.265 7.816 10.496 0.2423 -0.7270 0.6044 4843TIP3 OH269151 8.715 2.815 12.441 0.2601 -0.8488 0.2536 4843TIP3 H169152 8.622 2.826 12.421 0.2144 -1.3261 0.1892 4843TIP3 H269153 8.759 2.878 12.384 0.0434 -1.3612 -0.4971 4844TIP3 OH269154 7.936 6.413 14.093 0.4009 -0.1423 -0.0467 4844TIP3 H169155 7.860 6.357 14.076 0.6459 -0.7326 0.7446 4844TIP3 H269156 8.000 6.354 14.133 0.2902 0.8902 1.7679 4845TIP3 OH269157 4.174 4.325 9.989 -0.5100 -0.4045 0.2346 4845TIP3 H169158 4.121 4.317 9.910 -0.2475 0.9235 -0.1027 4845TIP3 H269159 4.112 4.349 10.058 -0.5104 0.0976 0.0649 4846TIP3 OH269160 1.933 2.775 7.469 0.1923 -0.3023 -0.5050 4846TIP3 H169161 1.976 2.701 7.426 0.1619 -0.3839 -0.3937 4846TIP3 H269162 1.964 2.852 7.420 0.1300 -0.3978 -0.6947 4847TIP3 OH269163 0.940 0.622 10.920 -0.7778 0.0989 0.5915 4847TIP3 H169164 0.868 0.671 10.880 0.1172 2.2108 1.4129 4847TIP3 H269165 1.016 0.642 10.866 0.2250 2.1301 2.5737 4848TIP3 OH269166 7.201 11.472 10.492 0.3386 -0.2858 0.0335 4848TIP3 H169167 7.228 11.420 10.416 0.9320 -0.7569 0.5558 4848TIP3 H269168 7.282 11.488 10.541 0.0932 0.7320 0.1367 4849TIP3 OH269169 3.774 1.181 13.231 -0.7178 -0.2163 0.1005 4849TIP3 H169170 3.707 1.131 13.185 -0.1801 0.1190 -1.0759 4849TIP3 H269171 3.729 1.260 13.261 -0.5518 0.7481 -2.0134 4850TIP3 OH269172 3.200 8.195 14.422 -0.1764 -0.0913 -0.4075 4850TIP3 H169173 3.282 8.152 14.398 -0.2693 -0.0744 -0.7551 4850TIP3 H269174 3.141 8.175 14.350 -0.1604 0.7959 -0.6666 4851TIP3 OH269175 10.687 6.585 14.996 0.2788 -0.5633 0.3640 4851TIP3 H169176 10.679 6.671 14.954 0.4575 -0.7618 -0.0777 4851TIP3 H269177 10.723 6.528 14.928 -0.5161 -1.1658 0.4414 4852TIP3 OH269178 7.381 1.885 10.170 0.3800 0.2910 0.2327 4852TIP3 H169179 7.341 1.863 10.254 0.3819 0.9047 0.3978 4852TIP3 H269180 7.472 1.856 10.180 0.2468 -0.1342 0.2405 4853TIP3 OH269181 2.226 9.982 14.048 -0.2888 -0.0843 -0.1180 4853TIP3 H169182 2.299 9.928 14.018 1.4650 1.2233 1.5759 4853TIP3 H269183 2.245 10.070 14.016 -0.4189 0.5289 1.3756 4854TIP3 OH269184 3.879 2.765 10.026 -0.2461 0.4033 0.6653 4854TIP3 H169185 3.917 2.707 10.092 1.0728 0.4192 -0.0417 4854TIP3 H269186 3.942 2.837 10.018 -1.8706 2.0212 1.5643 4855TIP3 OH269187 10.971 0.198 13.422 0.0841 1.1032 -0.2680 4855TIP3 H169188 11.007 0.152 13.498 -2.8405 0.4145 0.8176 4855TIP3 H269189 10.969 0.290 13.448 1.7305 1.3064 -0.7020 4856TIP3 OH269190 7.031 9.835 7.292 -0.4032 0.3252 0.1769 4856TIP3 H169191 7.063 9.752 7.329 0.7324 1.6023 2.3332 4856TIP3 H269192 7.084 9.848 7.214 0.3376 -0.3773 0.5424 4857TIP3 OH269193 5.108 8.919 12.722 -1.0095 -0.6021 0.5295 4857TIP3 H169194 5.107 8.929 12.818 -0.1104 -0.8537 0.5826 4857TIP3 H269195 5.127 9.006 12.689 -0.2148 -0.7207 0.6451 4858TIP3 OH269196 9.796 2.300 8.402 0.7738 -0.4286 0.0208 4858TIP3 H169197 9.805 2.214 8.359 -1.5777 -0.2434 -1.0008 4858TIP3 H269198 9.702 2.317 8.402 1.0833 1.6200 1.3276 4859TIP3 OH269199 5.113 4.873 8.964 0.1452 -0.1322 0.3091 4859TIP3 H169200 5.193 4.908 8.925 0.2497 0.4285 0.9961 4859TIP3 H269201 5.043 4.921 8.920 0.1449 -0.9435 -0.6174 4860TIP3 OH269202 3.302 4.631 8.544 -0.3869 -0.3864 0.1502 4860TIP3 H169203 3.328 4.705 8.598 0.3612 -0.4748 -0.0840 4860TIP3 H269204 3.239 4.669 8.481 -0.0298 0.0456 0.0479 4861TIP3 OH269205 5.670 11.470 14.733 0.3490 -0.3845 -0.4617 4861TIP3 H169206 5.648 11.494 14.823 0.9463 -1.7609 0.0850 4861TIP3 H269207 5.741 11.529 14.708 0.6365 -0.4407 0.2160 4862TIP3 OH269208 9.612 7.175 11.727 -0.5283 0.5451 -0.2650 4862TIP3 H169209 9.681 7.224 11.681 -0.2110 0.6000 0.2559 4862TIP3 H269210 9.542 7.164 11.662 -0.1265 0.6952 -0.7289 4863TIP3 OH269211 8.457 6.686 9.650 0.0467 -0.5313 -0.3933 4863TIP3 H169212 8.395 6.618 9.674 2.1490 -2.2326 0.5778 4863TIP3 H269213 8.478 6.668 9.558 -1.0870 0.2692 -0.8354 4864TIP3 OH269214 9.659 5.543 10.080 0.5729 0.7200 0.1446 4864TIP3 H169215 9.720 5.526 10.008 0.6367 -0.0842 0.3834 4864TIP3 H269216 9.677 5.474 10.144 -1.3179 -0.2300 -0.2580 4865TIP3 OH269217 4.945 5.476 9.497 -0.4211 0.1030 -0.3272 4865TIP3 H169218 4.907 5.549 9.546 0.3630 1.4374 -1.6130 4865TIP3 H269219 5.039 5.493 9.498 -0.2315 -0.8658 -0.7057 4866TIP3 OH269220 2.595 3.301 8.070 0.4916 0.1350 0.1419 4866TIP3 H169221 2.681 3.261 8.080 0.0854 -0.5550 0.9915 4866TIP3 H269222 2.571 3.330 8.158 -0.0561 0.5143 -0.1235 4867TIP3 OH269223 3.962 9.741 10.191 -0.0155 0.4733 -0.1924 4867TIP3 H169224 4.045 9.761 10.235 0.4957 -0.6041 -0.6482 4867TIP3 H269225 3.955 9.808 10.123 0.8317 0.1680 -0.5982 4868TIP3 OH269226 7.733 8.525 12.599 -0.2535 -0.0200 -0.2279 4868TIP3 H169227 7.690 8.441 12.583 -1.0896 0.8814 -3.6695 4868TIP3 H269228 7.679 8.588 12.550 2.1405 1.9899 -0.4500 4869TIP3 OH269229 4.963 1.407 11.516 0.0039 -0.0145 -0.0521 4869TIP3 H169230 4.954 1.313 11.533 -2.4116 0.4715 2.0133 4869TIP3 H269231 4.879 1.432 11.477 1.0107 1.1496 -1.5604 4870TIP3 OH269232 11.025 5.662 9.820 -0.3367 -0.4206 -0.0454 4870TIP3 H169233 10.990 5.710 9.745 -0.1288 1.2396 0.8673 4870TIP3 H269234 10.961 5.592 9.835 -0.4748 -0.6655 -1.6298 4871TIP3 OH269235 9.266 6.909 8.978 0.0034 -0.0724 0.1968 4871TIP3 H169236 9.214 6.884 9.054 0.8567 -3.2101 -0.1235 4871TIP3 H269237 9.260 6.834 8.919 -0.1790 2.0405 -2.6452 4872TIP3 OH269238 10.647 10.842 10.386 -0.1717 -0.0884 -0.1460 4872TIP3 H169239 10.677 10.932 10.373 0.0977 -0.5155 -3.3836 4872TIP3 H269240 10.552 10.847 10.384 -0.1556 0.0632 -1.3732 4873TIP3 OH269241 10.741 1.245 12.393 0.0172 -0.9657 0.3108 4873TIP3 H169242 10.796 1.298 12.336 1.2872 -2.6184 -0.0684 4873TIP3 H269243 10.803 1.196 12.447 -1.1398 -1.1095 1.5720 4874TIP3 OH269244 6.684 3.934 8.431 0.2694 0.2499 -0.3382 4874TIP3 H169245 6.721 3.877 8.498 -0.8106 0.1189 0.1799 4874TIP3 H269246 6.684 3.881 8.351 -0.0187 -0.2213 -0.0358 4875TIP3 OH269247 1.337 2.679 11.266 -0.4814 0.1266 0.0762 4875TIP3 H169248 1.295 2.727 11.338 -0.6412 -1.1907 0.8840 4875TIP3 H269249 1.296 2.716 11.187 -0.2485 1.6445 0.6267 4876TIP3 OH269250 4.234 7.518 12.922 -0.5381 0.4485 0.0050 4876TIP3 H169251 4.291 7.443 12.904 0.1223 0.9498 -0.0467 4876TIP3 H269252 4.197 7.499 13.009 0.4040 0.5295 0.4397 4877TIP3 OH269253 0.109 8.489 12.255 -0.4558 -0.4814 0.2323 4877TIP3 H169254 0.172 8.463 12.187 -1.6683 -0.0879 -1.0962 4877TIP3 H269255 0.154 8.558 12.304 0.1188 -0.1080 -0.7810 4878TIP3 OH269256 6.580 0.788 11.030 0.7198 0.1224 0.3037 4878TIP3 H169257 6.503 0.836 11.061 0.2278 -1.3360 1.4852 4878TIP3 H269258 6.653 0.827 11.078 0.2923 -0.4477 1.4572 4879TIP3 OH269259 4.492 6.125 9.525 -0.1404 -0.3419 0.3772 4879TIP3 H169260 4.503 6.054 9.461 1.3500 -1.4096 1.7384 4879TIP3 H269261 4.418 6.176 9.492 0.8579 -0.5488 -2.4613 4880TIP3 OH269262 2.043 6.803 9.161 0.4524 0.0759 -0.6242 4880TIP3 H169263 2.098 6.789 9.238 -0.2681 0.1955 -0.0775 4880TIP3 H269264 2.056 6.725 9.107 1.3611 0.2274 -0.6349 4881TIP3 OH269265 8.183 0.945 9.494 -0.2959 0.0912 0.4557 4881TIP3 H169266 8.095 0.979 9.510 -0.1613 0.7900 -0.2093 4881TIP3 H269267 8.203 0.972 9.404 0.4191 -0.4593 0.4377 4882TIP3 OH269268 1.489 10.389 11.425 -0.2990 -0.0102 0.3211 4882TIP3 H169269 1.395 10.397 11.440 -0.4953 0.2238 -0.9025 4882TIP3 H269270 1.527 10.385 11.512 -1.4283 0.0497 0.8369 4883TIP3 OH269271 7.721 9.887 14.294 -0.4273 -0.6452 0.1069 4883TIP3 H169272 7.654 9.943 14.255 -0.9156 -1.1564 0.2013 4883TIP3 H269273 7.781 9.869 14.222 1.1057 1.9328 0.5874 4884TIP3 OH269274 4.436 8.595 14.416 -0.0788 -0.4317 -0.1690 4884TIP3 H169275 4.382 8.548 14.480 -0.0337 -3.5936 -2.2166 4884TIP3 H269276 4.424 8.546 14.334 2.9787 0.9672 -1.6106 4885TIP3 OH269277 5.805 6.141 8.578 0.6305 -0.0894 -0.1664 4885TIP3 H169278 5.733 6.169 8.634 1.2859 -0.0855 0.6839 4885TIP3 H269279 5.829 6.220 8.529 0.7030 0.1686 0.2739 4886TIP3 OH269280 5.599 6.314 7.837 -0.0092 0.3325 0.0735 4886TIP3 H169281 5.623 6.355 7.920 -1.4489 1.3244 0.0427 4886TIP3 H269282 5.674 6.329 7.780 1.7265 -1.8069 1.6141 4887TIP3 OH269283 3.284 11.363 13.889 0.3165 0.0423 -0.4051 4887TIP3 H169284 3.315 11.358 13.799 0.4076 0.3179 -0.3910 4887TIP3 H269285 3.224 11.437 13.890 0.7076 0.3616 -0.1269 4888TIP3 OH269286 0.838 2.174 11.427 -0.2527 0.2437 -0.2129 4888TIP3 H169287 0.822 2.236 11.357 1.9574 -1.3776 -2.3079 4888TIP3 H269288 0.810 2.089 11.392 -1.0511 -0.3641 1.7004 4889TIP3 OH269289 4.206 3.941 11.906 -0.3390 -0.0677 -0.1486 4889TIP3 H169290 4.258 3.880 11.853 -0.7038 -1.3537 0.8966 4889TIP3 H269291 4.116 3.913 11.891 -0.5283 0.3790 0.1556 4890TIP3 OH269292 6.795 5.055 7.461 -0.3419 0.1806 -0.3464 4890TIP3 H169293 6.811 4.988 7.395 1.2449 0.6249 -0.4632 4890TIP3 H269294 6.844 5.024 7.538 1.1201 1.5436 -0.6594 4891TIP3 OH269295 4.312 5.487 9.093 -0.4790 0.0016 0.5041 4891TIP3 H169296 4.240 5.544 9.065 -1.4647 -0.6799 1.5261 4891TIP3 H269297 4.365 5.475 9.014 -0.8808 1.3805 -0.0105 4892TIP3 OH269298 3.891 2.671 8.613 0.2137 0.3101 0.1311 4892TIP3 H169299 3.822 2.683 8.678 0.8320 -0.6444 0.9934 4892TIP3 H269300 3.970 2.705 8.655 0.7681 -1.0140 0.1990 4893TIP3 OH269301 5.498 9.309 10.459 -0.2951 0.1069 0.1698 4893TIP3 H169302 5.403 9.301 10.449 -0.2092 -0.0192 -0.6195 4893TIP3 H269303 5.532 9.300 10.370 0.5630 -1.1704 0.6046 4894TIP3 OH269304 7.244 8.728 8.289 -0.1310 0.0912 1.0505 4894TIP3 H169305 7.285 8.803 8.332 0.2913 -0.5382 1.7768 4894TIP3 H269306 7.268 8.737 8.197 -2.3008 2.2825 0.5999 4895TIP3 OH269307 7.696 10.959 13.148 0.0783 0.0484 0.3626 4895TIP3 H169308 7.695 10.967 13.244 0.4751 0.5108 0.3328 4895TIP3 H269309 7.604 10.954 13.124 -0.0325 0.1302 0.7526 4896TIP3 OH269310 3.235 9.384 8.054 0.1292 -0.2800 0.3378 4896TIP3 H169311 3.148 9.372 8.091 0.5901 -2.4842 0.8288 4896TIP3 H269312 3.226 9.460 7.996 -1.6784 0.5677 1.6359 4897TIP3 OH269313 2.197 4.046 12.890 -0.3950 0.0741 -0.5285 4897TIP3 H169314 2.233 4.000 12.814 1.8141 3.2218 -1.6027 4897TIP3 H269315 2.260 4.029 12.961 0.7914 1.8097 -1.1089 4898TIP3 OH269316 6.657 8.883 9.133 0.0994 -0.6795 -0.3148 4898TIP3 H169317 6.695 8.840 9.209 -0.3341 0.2721 0.4632 4898TIP3 H269318 6.727 8.882 9.067 0.0616 -2.6337 -0.3699 4899TIP3 OH269319 2.594 10.150 10.684 0.0883 0.6252 0.1434 4899TIP3 H169320 2.545 10.068 10.674 -0.3290 0.9145 -0.2284 4899TIP3 H269321 2.594 10.165 10.778 2.5927 -1.2474 0.5521 4900TIP3 OH269322 6.007 3.975 10.276 -0.1864 0.0797 -0.2523 4900TIP3 H169323 6.085 3.936 10.314 -0.9546 -0.8585 0.3982 4900TIP3 H269324 5.981 3.915 10.206 -1.9860 -1.2308 1.4419 4901TIP3 OH269325 8.921 5.185 12.142 0.0953 0.1286 0.3785 4901TIP3 H169326 8.890 5.228 12.062 0.2392 0.3794 0.4532 4901TIP3 H269327 8.898 5.246 12.212 -1.0412 -0.6026 0.6640 4902TIP3 OH269328 4.117 8.343 11.463 -0.2221 -0.0736 -0.0619 4902TIP3 H169329 4.110 8.291 11.383 -0.2145 1.7189 -1.3000 4902TIP3 H269330 4.176 8.293 11.519 -0.0448 -1.2745 -1.2678 4903TIP3 OH269331 7.377 2.431 11.038 0.2465 0.2435 0.1123 4903TIP3 H169332 7.338 2.388 10.962 -0.8554 0.1587 0.7075 4903TIP3 H269333 7.316 2.501 11.060 2.5784 3.0482 -1.5739 4904TIP3 OH269334 7.490 3.784 9.652 0.0572 -0.6400 -0.4339 4904TIP3 H169335 7.396 3.800 9.662 0.1788 -0.6106 0.7795 4904TIP3 H269336 7.496 3.705 9.598 -0.6387 -0.0729 -1.3670 4905TIP3 OH269337 4.490 5.354 11.025 -0.2128 0.1944 0.2874 4905TIP3 H169338 4.422 5.387 10.967 -0.8919 -1.9745 -0.2662 4905TIP3 H269339 4.445 5.289 11.080 1.0393 0.0564 1.1999 4906TIP3 OH269340 4.696 7.491 9.373 -0.2434 0.2030 0.0493 4906TIP3 H169341 4.774 7.491 9.319 -0.0077 -0.3252 0.3746 4906TIP3 H269342 4.673 7.583 9.384 0.4129 0.3661 0.0617 4907TIP3 OH269343 5.716 6.534 13.221 -0.2064 -0.4938 -0.6557 4907TIP3 H169344 5.707 6.444 13.190 1.2973 -1.5039 1.5474 4907TIP3 H269345 5.802 6.562 13.189 1.0363 -1.2918 1.7537 4908TIP3 OH269346 10.994 9.067 12.342 -0.4106 0.7474 0.2589 4908TIP3 H169347 10.944 8.985 12.346 -0.1043 0.5882 3.2687 4908TIP3 H269348 11.082 9.042 12.369 -0.3978 2.0948 1.5608 4909TIP3 OH269349 4.842 0.531 14.426 -0.0490 -0.2507 0.0859 4909TIP3 H169350 4.828 0.455 14.370 0.3706 -0.2607 -0.0053 4909TIP3 H269351 4.801 0.508 14.510 2.2187 -1.5835 0.8936 4910TIP3 OH269352 7.273 5.897 13.416 0.0197 0.3415 -0.1856 4910TIP3 H169353 7.299 5.816 13.372 -0.4491 -0.6086 1.2180 4910TIP3 H269354 7.183 5.911 13.388 -0.2723 -0.2501 0.4279 4911TIP3 OH269355 9.413 9.510 9.582 -0.4100 0.3620 0.2411 4911TIP3 H169356 9.507 9.514 9.600 0.4307 1.2246 -3.4777 4911TIP3 H269357 9.385 9.601 9.582 -0.8229 0.2365 -0.4424 4912TIP3 OH269358 5.218 7.494 9.605 0.2682 0.4525 0.3668 4912TIP3 H169359 5.209 7.510 9.511 0.2852 1.4668 0.5266 4912TIP3 H269360 5.133 7.518 9.642 0.1297 -0.3370 0.5597 4913TIP3 OH269361 3.219 2.760 12.351 0.4769 0.2775 -0.2859 4913TIP3 H169362 3.157 2.710 12.405 0.8799 0.6879 0.5671 4913TIP3 H269363 3.237 2.702 12.276 0.3839 -0.5641 0.3230 4914TIP3 OH269364 9.560 9.875 13.090 -0.0532 -0.4778 -0.1816 4914TIP3 H169365 9.484 9.829 13.125 -0.9780 -0.0930 -1.6001 4914TIP3 H269366 9.551 9.964 13.124 1.5455 -1.1525 2.2718 4915TIP3 OH269367 1.584 9.590 8.632 0.0711 -0.0182 0.3292 4915TIP3 H169368 1.564 9.522 8.567 -0.3208 1.0113 -0.6527 4915TIP3 H269369 1.679 9.588 8.641 0.0248 -1.0712 0.7437 4916TIP3 OH269370 7.572 1.025 15.067 -0.3978 -0.6164 -0.0079 4916TIP3 H169371 7.533 0.945 15.031 -0.6916 -1.2801 1.7017 4916TIP3 H269372 7.582 1.082 14.991 1.6570 -2.9548 -1.6861 4917TIP3 OH269373 1.497 9.592 13.568 -0.3412 0.1852 -0.4496 4917TIP3 H169374 1.500 9.540 13.487 -0.6381 1.8166 -1.5551 4917TIP3 H269375 1.452 9.673 13.543 1.3160 1.5824 0.8457 4918TIP3 OH269376 7.684 2.821 7.543 -0.2225 -0.3202 -0.4946 4918TIP3 H169377 7.757 2.797 7.486 0.1428 -0.7074 0.1355 4918TIP3 H269378 7.645 2.738 7.569 -0.7442 -0.1255 -0.6238 4919TIP3 OH269379 1.029 8.379 12.305 0.2859 -0.4111 -0.1958 4919TIP3 H169380 1.001 8.407 12.392 -2.3548 0.9078 -1.3476 4919TIP3 H269381 0.968 8.308 12.281 -0.0405 0.2719 -1.5170 4920TIP3 OH269382 2.115 8.806 12.962 -0.5499 0.0047 -0.2254 4920TIP3 H169383 2.068 8.890 12.963 1.8691 1.4720 -0.4074 4920TIP3 H269384 2.197 8.824 13.009 0.1751 -2.1848 -0.5205 4921TIP3 OH269385 0.355 7.504 8.354 0.5310 -0.1185 0.3002 4921TIP3 H169386 0.442 7.472 8.380 -0.8703 -3.8258 0.9532 4921TIP3 H269387 0.323 7.550 8.432 1.6210 0.7903 0.2476 4922TIP3 OH269388 3.691 5.163 9.902 -0.4538 0.4010 0.5714 4922TIP3 H169389 3.757 5.094 9.892 -1.2350 -0.3305 0.3959 4922TIP3 H269390 3.647 5.167 9.818 0.3988 2.0055 0.1531 4923TIP3 OH269391 10.305 9.595 10.225 -0.5582 -0.0626 0.0207 4923TIP3 H169392 10.293 9.607 10.319 -2.2355 -1.8560 0.0868 4923TIP3 H269393 10.217 9.590 10.189 -0.0010 -1.8195 -1.2720 4924TIP3 OH269394 2.737 5.191 12.914 -0.2043 0.0772 0.2149 4924TIP3 H169395 2.673 5.211 12.845 -3.1760 -2.9939 1.7378 4924TIP3 H269396 2.821 5.186 12.868 -1.8339 -0.6626 -3.0282 4925TIP3 OH269397 6.822 9.947 10.778 -0.4399 0.1547 -0.1684 4925TIP3 H169398 6.858 9.960 10.690 -0.6351 1.9405 -0.0253 4925TIP3 H269399 6.740 9.900 10.764 -0.1348 -0.1872 -0.8679 4926TIP3 OH269400 3.871 7.934 12.944 0.0777 0.1195 -0.0270 4926TIP3 H169401 3.887 7.925 12.850 -0.8218 -1.9770 -0.0454 4926TIP3 H269402 3.810 8.008 12.951 2.1472 2.0107 -0.7809 4927TIP3 OH269403 3.069 6.412 11.467 -0.4006 0.8087 0.4255 4927TIP3 H169404 3.004 6.343 11.466 0.5838 -0.1757 1.2633 4927TIP3 H269405 3.152 6.367 11.482 0.5556 1.9662 -1.0013 4928TIP3 OH269406 7.015 6.034 8.630 0.3184 -0.2843 0.7751 4928TIP3 H169407 6.930 6.077 8.634 0.6891 0.8832 -1.9474 4928TIP3 H269408 7.044 6.030 8.721 -3.3047 -2.2676 2.0619 4929TIP3 OH269409 2.265 7.291 9.333 -0.2066 -0.0705 -0.3069 4929TIP3 H169410 2.180 7.279 9.292 -0.0745 -0.2209 -0.5414 4929TIP3 H269411 2.257 7.248 9.418 -0.3242 -0.2004 -0.3831 4930TIP3 OH269412 4.132 5.727 9.060 0.2583 -0.0122 -0.4636 4930TIP3 H169413 4.054 5.774 9.029 -2.1117 -2.9023 0.5813 4930TIP3 H269414 4.128 5.736 9.155 1.1999 -0.2523 -0.3961 4931TIP3 OH269415 9.567 9.223 13.953 -0.9489 -0.0223 0.2382 4931TIP3 H169416 9.663 9.224 13.955 -0.8315 0.2127 -2.1528 4931TIP3 H269417 9.542 9.315 13.959 -1.0893 -0.1263 1.5217 4932TIP3 OH269418 5.356 3.794 12.268 -0.2413 0.1790 -0.1509 4932TIP3 H169419 5.420 3.820 12.201 1.2142 -0.8614 0.7646 4932TIP3 H269420 5.305 3.725 12.227 -1.2176 1.4174 -1.0964 4933TIP3 OH269421 7.148 9.722 9.074 0.2488 0.2027 -0.0870 4933TIP3 H169422 7.189 9.642 9.107 0.4235 0.3718 0.1119 4933TIP3 H269423 7.087 9.692 9.006 0.2763 -0.1019 0.0226 4934TIP3 OH269424 10.972 6.324 9.064 0.2170 0.1113 -0.3667 4934TIP3 H169425 11.011 6.269 9.132 0.5419 0.9872 0.1903 4934TIP3 H269426 10.879 6.302 9.065 0.4660 -1.0213 -0.7493 4935TIP3 OH269427 1.284 10.461 9.188 0.4579 -0.6676 -0.1267 4935TIP3 H169428 1.259 10.504 9.106 0.9701 -1.2916 -0.6223 4935TIP3 H269429 1.309 10.533 9.246 -2.2644 -0.0172 0.3577 4936TIP3 OH269430 6.133 3.975 7.977 -0.0912 0.2190 0.1906 4936TIP3 H169431 6.086 3.969 8.059 0.1723 -0.4586 0.2980 4936TIP3 H269432 6.155 3.884 7.955 0.2615 0.4360 -0.3760 4937TIP3 OH269433 11.313 2.806 8.285 -0.1810 0.6847 -0.5096 4937TIP3 H169434 11.271 2.720 8.277 0.6877 0.2672 -0.6670 4937TIP3 H269435 11.264 2.862 8.225 -1.2126 0.4892 0.1206 4938TIP3 OH269436 3.075 1.117 8.247 0.2181 -0.5883 0.3214 4938TIP3 H169437 3.059 1.192 8.189 0.4945 -0.6223 0.1986 4938TIP3 H269438 3.131 1.059 8.195 0.1791 -0.7809 0.4964 4939TIP3 OH269439 5.009 0.552 10.536 -0.0298 -0.1511 -0.6240 4939TIP3 H169440 5.067 0.508 10.597 -0.0491 1.5621 0.7250 4939TIP3 H269441 4.930 0.497 10.533 0.6780 -1.1921 -0.5426 4940TIP3 OH269442 11.160 3.239 13.235 -0.3474 -0.5535 0.7803 4940TIP3 H169443 11.159 3.326 13.274 0.5616 -0.6116 0.9471 4940TIP3 H269444 11.071 3.226 13.202 -1.0431 -0.3351 2.4641 4941TIP3 OH269445 3.744 3.177 11.580 -0.6161 0.2303 0.6427 4941TIP3 H169446 3.704 3.227 11.509 0.3837 1.0507 0.6206 4941TIP3 H269447 3.754 3.241 11.651 0.8339 0.1325 0.5597 4942TIP3 OH269448 4.970 3.505 14.122 -0.8343 -0.1657 -0.0358 4942TIP3 H169449 5.025 3.507 14.200 1.3481 -2.5177 -1.3694 4942TIP3 H269450 4.996 3.583 14.073 1.1863 -1.0470 -0.4792 4943TIP3 OH269451 7.299 2.778 13.305 -0.0282 0.6733 0.1377 4943TIP3 H169452 7.256 2.704 13.262 1.2368 -1.2932 2.0202 4943TIP3 H269453 7.393 2.760 13.295 0.3054 1.1224 2.0032 4944TIP3 OH269454 0.225 4.486 8.016 -0.2641 0.0247 -0.0902 4944TIP3 H169455 0.263 4.414 7.966 1.2408 -0.1918 1.2677 4944TIP3 H269456 0.131 4.471 8.013 -0.0103 -1.6674 -0.3341 4945TIP3 OH269457 11.440 9.808 13.140 -0.4215 0.3183 -0.1345 4945TIP3 H169458 11.529 9.834 13.114 -0.1121 1.4154 1.8415 4945TIP3 H269459 11.452 9.760 13.222 -1.7606 2.8483 1.6791 4946TIP3 OH269460 6.881 5.909 11.384 0.0468 -0.5420 -0.2244 4946TIP3 H169461 6.799 5.932 11.341 0.1945 -1.0567 -0.7933 4946TIP3 H269462 6.947 5.965 11.343 -0.1501 0.5704 0.9022 4947TIP3 OH269463 4.156 0.893 12.594 0.3716 0.0813 -0.0977 4947TIP3 H169464 4.131 0.955 12.525 1.6332 0.9168 0.1369 4947TIP3 H269465 4.251 0.906 12.603 0.2164 0.1306 1.9046 4948TIP3 OH269466 1.363 4.382 13.649 0.3520 -0.7250 -0.0373 4948TIP3 H169467 1.281 4.334 13.635 -0.8410 1.2742 -0.2857 4948TIP3 H269468 1.387 4.362 13.739 -1.6092 0.3064 0.7744 4949TIP3 OH269469 5.268 0.817 13.259 0.3382 0.5047 -0.2434 4949TIP3 H169470 5.274 0.824 13.354 -1.2258 1.4126 -0.1727 4949TIP3 H269471 5.180 0.782 13.243 -0.0948 2.0040 -1.3823 4950TIP3 OH269472 6.973 9.595 9.892 -0.7580 -0.5176 -0.0057 4950TIP3 H169473 6.968 9.525 9.826 1.1455 0.1925 -0.9686 4950TIP3 H269474 7.043 9.567 9.950 0.6498 0.9674 -0.9208 4951TIP3 OH269475 4.126 8.437 14.390 0.2920 -0.6034 -0.1971 4951TIP3 H169476 4.140 8.384 14.468 1.3273 1.4320 1.0649 4951TIP3 H269477 4.077 8.513 14.421 0.0258 -0.1269 -1.6980 4952TIP3 OH269478 10.832 11.064 11.292 0.4480 0.0305 0.2407 4952TIP3 H169479 10.899 11.128 11.270 0.6617 0.3287 1.6780 4952TIP3 H269480 10.755 11.117 11.314 0.2796 -0.2533 0.3378 4953TIP3 OH269481 9.848 3.025 7.985 0.2638 0.0345 -0.3181 4953TIP3 H169482 9.799 3.097 7.945 0.2565 -0.1803 -0.6985 4953TIP3 H269483 9.791 2.949 7.976 0.1754 0.0240 0.2867 4954TIP3 OH269484 2.971 3.162 10.580 -0.0908 -0.2417 0.0316 4954TIP3 H169485 2.947 3.212 10.657 -2.4692 -1.0090 -0.1198 4954TIP3 H269486 2.941 3.215 10.506 0.4220 -0.3724 -0.2773 4955TIP3 OH269487 9.715 0.333 11.737 0.1943 -0.6392 -0.0753 4955TIP3 H169488 9.629 0.369 11.762 -0.6321 -1.3394 -1.7468 4955TIP3 H269489 9.754 0.307 11.821 -0.2195 1.7571 0.9571 4956TIP3 OH269490 6.428 10.819 14.641 0.1956 -0.7402 0.0220 4956TIP3 H169491 6.436 10.724 14.639 -2.3768 -1.0306 -0.8723 4956TIP3 H269492 6.422 10.841 14.734 1.9158 -1.2795 0.2906 4957TIP3 OH269493 8.095 4.183 11.271 -0.1118 -0.3674 -0.2308 4957TIP3 H169494 8.099 4.090 11.250 -2.6131 -0.3451 -1.1201 4957TIP3 H269495 8.178 4.201 11.316 1.1033 -2.6542 -1.3723 4958TIP3 OH269496 0.572 1.782 9.172 0.2706 -0.3859 0.1684 4958TIP3 H169497 0.591 1.693 9.203 0.2602 -0.9484 -1.3712 4958TIP3 H269498 0.556 1.772 9.078 -0.9142 1.0788 0.1821 4959TIP3 OH269499 4.768 2.206 12.465 0.0727 -0.0010 -0.3518 4959TIP3 H169500 4.740 2.116 12.483 0.4076 -0.4108 -1.7463 4959TIP3 H269501 4.853 2.196 12.422 -0.2842 0.9284 -1.3007 4960TIP3 OH269502 7.632 10.791 11.019 -0.3167 -0.2376 -0.4860 4960TIP3 H169503 7.630 10.705 11.061 -2.1680 0.3824 0.8750 4960TIP3 H269504 7.606 10.774 10.928 -1.3500 -1.0842 -0.0620 4961TIP3 OH269505 3.141 4.900 13.730 -0.2543 0.6709 -0.0171 4961TIP3 H169506 3.170 4.992 13.725 -0.7164 0.8898 1.0902 4961TIP3 H269507 3.114 4.888 13.821 -2.0946 0.0086 -0.5979 4962TIP3 OH269508 9.317 0.404 10.669 -0.0534 0.3843 -0.0481 4962TIP3 H169509 9.243 0.393 10.609 -0.2448 -0.1560 0.2893 4962TIP3 H269510 9.278 0.434 10.751 -0.0856 -1.4513 0.6394 4963TIP3 OH269511 1.075 0.133 8.600 -0.4364 -0.0329 0.2555 4963TIP3 H169512 1.151 0.190 8.587 -0.6616 0.5495 1.4395 4963TIP3 H269513 1.084 0.101 8.690 -1.3233 -0.3712 0.2307 4964TIP3 OH269514 1.136 8.064 11.505 0.6010 -0.1501 -0.7093 4964TIP3 H169515 1.104 7.974 11.519 -0.7900 0.5070 0.6532 4964TIP3 H269516 1.057 8.114 11.484 0.7494 1.4012 1.9938 4965TIP3 OH269517 9.583 6.613 9.947 -0.2644 -0.1166 -0.8786 4965TIP3 H169518 9.588 6.693 9.895 0.3273 0.2296 -0.2981 4965TIP3 H269519 9.631 6.633 10.028 1.7484 -1.7457 -1.5974 4966TIP3 OH269520 3.729 9.547 14.372 -0.0466 -0.4186 0.3852 4966TIP3 H169521 3.673 9.477 14.339 -2.2517 1.7545 -0.7525 4966TIP3 H269522 3.753 9.598 14.294 2.5221 -0.5328 1.0166 4967TIP3 OH269523 8.597 9.921 7.204 -0.2602 0.2017 0.1101 4967TIP3 H169524 8.598 10.005 7.157 0.2775 0.2241 0.1477 4967TIP3 H269525 8.548 9.862 7.146 -1.9049 0.8929 0.7349 4968TIP3 OH269526 7.617 4.041 8.972 -0.2379 -0.7303 -0.1908 4968TIP3 H169527 7.557 3.999 8.911 0.1555 -0.6848 -0.6118 4968TIP3 H269528 7.699 3.993 8.963 0.0135 -0.3136 -0.1717 4969TIP3 OH269529 0.926 0.499 13.779 -0.6494 -0.5459 0.0936 4969TIP3 H169530 0.998 0.481 13.839 -1.2024 -0.1023 0.9024 4969TIP3 H269531 0.926 0.594 13.769 -1.4731 -0.4920 0.5451 4970TIP3 OH269532 8.220 9.053 10.192 0.2237 0.1930 0.6977 4970TIP3 H169533 8.138 9.064 10.239 0.3494 0.2106 0.9188 4970TIP3 H269534 8.223 8.961 10.168 0.8842 -0.1794 2.1059 4971TIP3 OH269535 4.688 8.347 9.069 -0.3179 0.8402 0.2567 4971TIP3 H169536 4.648 8.386 8.992 1.8836 -1.9753 -2.5772 4971TIP3 H269537 4.774 8.389 9.075 0.0017 0.1771 0.4098 4972TIP3 OH269538 11.474 8.445 10.614 0.0100 0.5178 -0.0658 4972TIP3 H169539 11.513 8.418 10.530 -2.6791 0.6820 -1.4933 4972TIP3 H269540 11.457 8.363 10.660 0.4157 0.3457 -0.2207 4973TIP3 OH269541 5.342 10.385 10.075 0.7308 0.1027 -0.2810 4973TIP3 H169542 5.329 10.416 10.164 -0.7637 -2.9649 0.7109 4973TIP3 H269543 5.266 10.419 10.027 0.8263 0.6283 -0.0679 4974TIP3 OH269544 7.662 2.074 8.729 0.2434 0.3332 -0.2802 4974TIP3 H169545 7.641 2.164 8.756 -0.4424 -0.0117 0.3629 4974TIP3 H269546 7.599 2.054 8.660 -0.7556 -0.2532 0.7728 4975TIP3 OH269547 8.087 5.743 12.655 0.4366 0.0198 -0.1215 4975TIP3 H169548 8.147 5.802 12.609 -0.0731 -0.8713 -2.0422 4975TIP3 H269549 8.004 5.753 12.609 -0.3323 -0.3341 1.1508 4976TIP3 OH269550 3.374 4.014 11.082 -0.2689 -0.2648 -0.2905 4976TIP3 H169551 3.295 3.981 11.124 1.5364 -5.5198 -0.2199 4976TIP3 H269552 3.433 4.034 11.155 -0.2443 -0.2392 -0.3179 4977TIP3 OH269553 11.290 5.836 7.680 0.3371 0.2161 -0.5551 4977TIP3 H169554 11.380 5.863 7.663 0.5084 1.6381 2.0654 4977TIP3 H269555 11.238 5.914 7.661 0.0352 0.3392 0.6819 4978TIP3 OH269556 10.136 6.223 13.413 0.5382 -0.1719 0.9066 4978TIP3 H169557 10.224 6.192 13.388 0.3032 -0.6790 0.6830 4978TIP3 H269558 10.087 6.223 13.330 -0.2767 -1.9477 1.3398 4979TIP3 OH269559 8.774 3.737 7.059 0.6297 -0.1305 0.1655 4979TIP3 H169560 8.826 3.678 7.114 -0.0920 0.1466 1.1734 4979TIP3 H269561 8.697 3.758 7.112 0.5894 1.2579 -0.3890 4980TIP3 OH269562 9.869 1.688 12.863 0.5546 0.2481 0.0870 4980TIP3 H169563 9.902 1.755 12.923 2.5941 0.1321 -0.8388 4980TIP3 H269564 9.782 1.666 12.897 0.3473 2.4489 1.1365 4981TIP3 OH269565 3.786 6.248 7.701 0.3898 -0.1102 -0.1101 4981TIP3 H169566 3.724 6.266 7.630 1.4889 0.9542 -0.8518 4981TIP3 H269567 3.732 6.246 7.780 -0.6499 0.3365 -0.7872 4982TIP3 OH269568 5.786 7.667 10.790 -0.4710 -0.3566 -0.6865 4982TIP3 H169569 5.809 7.758 10.772 0.5913 -0.7561 -1.4495 4982TIP3 H269570 5.694 7.671 10.817 -0.7962 0.8143 -1.8322 4983TIP3 OH269571 8.678 0.914 11.448 0.4656 -0.0810 0.3573 4983TIP3 H169572 8.751 0.940 11.503 0.6770 -1.3249 0.6956 4983TIP3 H269573 8.622 0.862 11.506 1.3636 -2.5685 -0.8735 4984TIP3 OH269574 5.131 4.254 10.616 -0.5449 0.1452 -0.4502 4984TIP3 H169575 5.225 4.251 10.599 -0.5258 -1.7351 -0.2258 4984TIP3 H269576 5.090 4.242 10.530 -0.5575 -0.5664 -0.3461 4985TIP3 OH269577 2.284 7.708 10.890 0.5331 0.1884 -0.2051 4985TIP3 H169578 2.193 7.680 10.889 0.8336 -0.8245 -1.3220 4985TIP3 H269579 2.320 7.671 10.971 -0.0475 0.6606 0.2770 4986TIP3 OH269580 0.329 3.225 14.663 -0.1951 -0.3588 -0.1660 4986TIP3 H169581 0.330 3.237 14.759 1.3231 0.0290 -0.1991 4986TIP3 H269582 0.414 3.258 14.635 0.2589 -2.4505 -1.4272 4987TIP3 OH269583 5.973 8.539 14.946 -0.3574 -0.2225 -0.2257 4987TIP3 H169584 5.903 8.589 14.989 1.3761 2.1029 0.0694 4987TIP3 H269585 5.943 8.529 14.855 -2.1575 -1.5168 0.4487 4988TIP3 OH269586 1.132 4.646 10.383 0.1111 -0.2552 -0.2632 4988TIP3 H169587 1.093 4.733 10.388 1.1188 0.3653 -2.1236 4988TIP3 H269588 1.198 4.646 10.453 0.2282 0.5487 -0.3621 4989TIP3 OH269589 1.575 6.703 12.878 -0.4240 0.3385 0.0309 4989TIP3 H169590 1.506 6.644 12.846 0.6689 -0.6096 -0.6400 4989TIP3 H269591 1.654 6.649 12.878 0.6394 1.8389 -0.7500 4990TIP3 OH269592 8.835 4.005 12.010 -0.4345 0.1939 0.3666 4990TIP3 H169593 8.803 3.916 11.992 -0.0639 0.2477 -0.6582 4990TIP3 H269594 8.841 4.045 11.923 2.0299 0.3148 0.5248 4991TIP3 OH269595 5.650 6.232 15.618 0.0532 -0.1091 0.4393 4991TIP3 H169596 5.604 6.159 15.659 -1.1459 -0.0313 -0.6953 4991TIP3 H269597 5.729 6.244 15.671 -1.7303 0.4667 3.1872 4992TIP3 OH269598 2.067 8.246 14.256 -0.1416 0.0192 0.1684 4992TIP3 H169599 2.093 8.236 14.347 0.8744 -0.8758 -0.1906 4992TIP3 H269600 2.065 8.340 14.241 1.2467 0.1468 0.6936 4993TIP3 OH269601 8.925 10.197 13.563 -0.0590 0.4231 0.0305 4993TIP3 H169602 8.848 10.188 13.507 0.1523 -1.0979 -0.0455 4993TIP3 H269603 8.918 10.286 13.598 -1.1671 0.7592 -0.9634 4994TIP3 OH269604 10.595 0.122 14.239 -0.2841 0.1991 0.2912 4994TIP3 H169605 10.562 0.212 14.237 1.1865 0.7604 -0.7068 4994TIP3 H269606 10.678 0.128 14.285 1.3967 0.0003 -2.4693 4995TIP3 OH269607 0.252 5.430 11.303 -0.3113 0.1087 0.2092 4995TIP3 H169608 0.296 5.361 11.254 -1.6807 -1.5978 1.2879 4995TIP3 H269609 0.174 5.389 11.338 -0.5012 1.8533 2.0017 4996TIP3 OH269610 2.527 3.932 9.090 0.4056 -0.0037 0.0768 4996TIP3 H169611 2.508 3.925 9.183 0.5632 -1.9822 -0.0079 4996TIP3 H269612 2.559 4.022 9.079 1.0595 0.0458 2.0474 4997TIP3 OH269613 8.367 6.293 9.818 -0.1743 -0.5229 1.0373 4997TIP3 H169614 8.427 6.288 9.745 0.2427 1.0027 1.2517 4997TIP3 H269615 8.297 6.351 9.788 0.4878 0.9006 2.1466 4998TIP3 OH269616 2.814 0.111 11.745 0.4487 0.2360 0.2087 4998TIP3 H169617 2.796 0.163 11.666 1.5798 -0.4314 -0.5268 4998TIP3 H269618 2.802 0.020 11.716 -0.7747 0.0302 1.2779 4999TIP3 OH269619 2.897 5.905 10.913 -0.1560 0.0493 0.0084 4999TIP3 H169620 2.866 5.832 10.859 0.6524 0.7728 -1.4889 4999TIP3 H269621 2.941 5.862 10.987 -0.3200 -0.9714 -0.4642 5000TIP3 OH269622 0.526 7.969 11.422 -0.3506 0.3332 -0.2442 5000TIP3 H169623 0.494 8.002 11.506 0.1570 0.3845 -0.0683 5000TIP3 H269624 0.451 7.923 11.384 -0.3372 -0.4564 0.6390 5001TIP3 OH269625 1.183 8.085 12.048 0.0891 -0.4076 0.1696 5001TIP3 H169626 1.262 8.032 12.057 -0.2210 -0.8148 0.5548 5001TIP3 H269627 1.215 8.173 12.032 0.6330 -0.4565 0.9460 5002TIP3 OH269628 5.849 5.343 7.411 -0.0493 -0.7739 -0.0525 5002TIP3 H169629 5.823 5.373 7.498 2.0698 -0.0876 0.4022 5002TIP3 H269630 5.900 5.416 7.375 -1.9684 -0.5051 -2.4371 5003TIP3 OH269631 3.292 6.113 8.938 -0.2367 0.1169 -0.1820 5003TIP3 H169632 3.292 6.017 8.938 -0.0020 0.1082 -0.9283 5003TIP3 H269633 3.280 6.137 9.029 1.6599 -0.6279 0.3166 5004TIP3 OH269634 0.846 6.340 10.295 0.5225 0.4051 0.0501 5004TIP3 H169635 0.807 6.397 10.229 -2.1076 0.0078 1.1383 5004TIP3 H269636 0.848 6.393 10.374 -1.7930 -0.8374 1.0317 5005TIP3 OH269637 4.595 1.344 8.563 -0.3492 -0.2755 0.0863 5005TIP3 H169638 4.508 1.328 8.526 0.2682 0.1499 -1.6402 5005TIP3 H269639 4.584 1.418 8.622 -1.2675 -0.6335 0.3777 5006TIP3 OH269640 9.043 2.509 9.312 -0.4916 -0.4001 0.1367 5006TIP3 H169641 8.969 2.467 9.267 0.4811 -0.4130 -1.5248 5006TIP3 H269642 9.092 2.436 9.350 -1.8404 -0.3290 2.1496 5007TIP3 OH269643 5.747 8.187 10.879 0.4748 0.2879 0.4388 5007TIP3 H169644 5.787 8.121 10.937 0.1596 -1.0382 -0.8049 5007TIP3 H269645 5.702 8.247 10.939 -0.3424 -1.3740 1.5860 5008TIP3 OH269646 2.794 9.771 13.678 -0.1705 -0.1773 -0.0271 5008TIP3 H169647 2.829 9.797 13.592 0.7719 -0.3699 0.2916 5008TIP3 H269648 2.869 9.736 13.725 -1.5266 -5.4294 -1.0927 5009TIP3 OH269649 2.558 10.029 11.885 -0.0999 0.3075 0.4184 5009TIP3 H169650 2.537 10.119 11.858 1.0992 1.1427 2.0934 5009TIP3 H269651 2.538 9.976 11.808 -0.5032 2.0482 -0.7407 5010TIP3 OH269652 5.483 1.911 15.107 0.3416 0.2279 -0.2707 5010TIP3 H169653 5.407 1.926 15.051 -1.2858 -0.7294 1.5848 5010TIP3 H269654 5.459 1.949 15.191 2.5811 1.2971 -0.0253 5011TIP3 OH269655 9.445 3.934 12.899 -0.5110 -0.9348 -0.0098 5011TIP3 H169656 9.489 3.975 12.824 -0.9687 -0.0751 0.1769 5011TIP3 H269657 9.516 3.898 12.952 -0.2634 -3.1091 -1.7129 5012TIP3 OH269658 10.840 8.278 12.214 0.0987 0.0151 -0.7524 5012TIP3 H169659 10.795 8.194 12.203 0.9640 -0.7313 0.9229 5012TIP3 H269660 10.818 8.328 12.136 -1.9198 -1.0834 -0.9647 5013TIP3 OH269661 5.531 0.394 10.321 -0.0977 0.1353 0.2408 5013TIP3 H169662 5.585 0.408 10.243 -0.6921 0.4816 -0.1176 5013TIP3 H269663 5.441 0.403 10.290 -0.3438 0.2833 0.9732 5014TIP3 OH269664 1.070 7.645 12.698 0.4907 -0.0635 -0.1894 5014TIP3 H169665 1.122 7.695 12.636 0.5663 1.1919 0.8349 5014TIP3 H269666 1.123 7.643 12.778 0.4558 -1.7528 -0.1779 5015TIP3 OH269667 6.000 4.457 11.996 -0.1906 -0.0409 0.6398 5015TIP3 H169668 6.037 4.392 11.936 2.7755 1.7486 0.3051 5015TIP3 H269669 5.949 4.515 11.940 -0.1494 -0.2256 0.4101 5016TIP3 OH269670 1.527 6.123 9.013 0.0853 -0.7121 0.9394 5016TIP3 H169671 1.558 6.173 8.938 1.4288 -1.0665 1.2384 5016TIP3 H269672 1.487 6.045 8.974 1.4204 -1.2494 0.5890 5017TIP3 OH269673 3.446 5.994 8.125 0.0832 0.1351 -0.3377 5017TIP3 H169674 3.366 5.977 8.175 0.2529 0.2823 -0.0135 5017TIP3 H269675 3.459 6.089 8.133 1.6011 -0.1875 1.6140 5018TIP3 OH269676 0.495 9.103 9.757 -0.2153 0.1300 -0.1742 5018TIP3 H169677 0.464 9.169 9.695 1.9183 0.3746 -1.0941 5018TIP3 H269678 0.577 9.072 9.719 1.4324 0.5819 2.6967 5019TIP3 OH269679 9.544 2.613 7.490 0.0262 0.0192 -0.2794 5019TIP3 H169680 9.506 2.700 7.508 -1.9451 -0.7183 -0.6016 5019TIP3 H269681 9.530 2.600 7.396 -2.1982 -1.7038 0.2105 5020TIP3 OH269682 5.793 6.433 11.307 -0.2989 -0.4262 -0.5738 5020TIP3 H169683 5.747 6.359 11.348 -1.5659 0.7294 0.1569 5020TIP3 H269684 5.879 6.433 11.350 -1.0032 -0.2730 0.8941 5021TIP3 OH269685 4.123 7.066 12.167 -0.0242 0.5049 -0.5214 5021TIP3 H169686 4.132 7.011 12.090 1.0755 0.6369 -0.4974 5021TIP3 H269687 4.179 7.141 12.150 -1.7331 1.7996 -0.6854 5022TIP3 OH269688 3.169 8.106 12.032 -0.2923 -0.2954 -0.6365 5022TIP3 H169689 3.140 8.048 12.102 2.6877 0.7539 1.6667 5022TIP3 H269690 3.127 8.190 12.052 -2.1422 -0.8015 -2.1748 5023TIP3 OH269691 0.724 6.507 11.283 0.5008 0.0844 -0.4176 5023TIP3 H169692 0.773 6.569 11.228 -0.0219 1.2671 0.3951 5023TIP3 H269693 0.683 6.563 11.349 -1.3991 -0.9563 -0.6777 5024TIP3 OH269694 2.382 10.917 11.099 0.5869 -0.6308 0.0647 5024TIP3 H169695 2.463 10.966 11.115 -0.4085 1.1942 -0.1531 5024TIP3 H269696 2.335 10.922 11.183 0.3723 -1.0343 -0.0305 5025TIP3 OH269697 6.853 7.934 11.391 0.4346 -0.2438 0.0222 5025TIP3 H169698 6.843 7.839 11.399 -0.6862 -0.2056 -0.6716 5025TIP3 H269699 6.931 7.945 11.337 0.0587 -0.8208 -0.6750 5026TIP3 OH269700 11.254 10.856 10.324 0.0447 0.2244 0.2649 5026TIP3 H169701 11.230 10.937 10.278 -0.5135 1.0906 1.9763 5026TIP3 H269702 11.263 10.883 10.416 -0.7351 -1.7844 0.9792 5027TIP3 OH269703 11.454 0.654 12.645 -0.4202 -0.4198 -0.1180 5027TIP3 H169704 11.362 0.654 12.620 -0.3645 -0.0322 -0.3243 5027TIP3 H269705 11.487 0.571 12.612 -0.4126 -0.0390 -1.1108 5028TIP3 OH269706 6.966 7.812 11.748 0.6963 0.9254 0.4643 5028TIP3 H169707 7.023 7.771 11.684 -1.2334 -0.7060 -0.3053 5028TIP3 H269708 6.968 7.905 11.726 0.0504 0.4067 -2.0391 5029TIP3 OH269709 7.699 9.536 8.438 0.0299 -1.0088 0.4046 5029TIP3 H169710 7.630 9.514 8.376 0.6171 -0.9680 -0.2742 5029TIP3 H269711 7.780 9.525 8.389 0.4607 0.1678 0.8052 5030TIP3 OH269712 8.530 0.384 8.903 -0.0116 0.2715 -0.6189 5030TIP3 H169713 8.542 0.363 8.811 -1.9469 0.4436 -0.9591 5030TIP3 H269714 8.601 0.445 8.924 1.7245 -1.4070 -1.3794 5031TIP3 OH269715 11.065 9.785 14.758 -0.3004 -0.5367 -0.3310 5031TIP3 H169716 11.098 9.873 14.773 -0.6581 -0.0348 -2.1526 5031TIP3 H269717 11.058 9.746 14.845 1.3508 0.6782 0.3969 5032TIP3 OH269718 3.398 5.120 12.371 0.3730 0.0249 -0.2531 5032TIP3 H169719 3.422 5.147 12.459 -1.0282 -2.2049 0.9192 5032TIP3 H269720 3.467 5.060 12.344 1.4924 1.6997 -1.2815 5033TIP3 OH269721 3.525 8.396 9.754 0.1069 0.1937 -0.5896 5033TIP3 H169722 3.434 8.370 9.738 0.1737 -0.9921 0.7833 5033TIP3 H269723 3.577 8.331 9.707 0.2614 1.0282 -1.5984 5034TIP3 OH269724 10.938 7.383 11.079 0.8908 0.3611 0.2854 5034TIP3 H169725 10.951 7.322 11.152 0.3663 0.7146 0.6873 5034TIP3 H269726 10.938 7.327 11.001 -0.0104 -0.2212 0.6795 5035TIP3 OH269727 7.900 10.460 12.470 -0.2644 -0.2137 0.2155 5035TIP3 H169728 7.869 10.402 12.401 1.4861 -1.1045 0.1315 5035TIP3 H269729 7.965 10.516 12.428 -0.1966 0.1791 0.8260 5036TIP3 OH269730 2.266 6.962 12.424 0.1044 -0.2048 -0.1187 5036TIP3 H169731 2.353 6.948 12.385 -0.4946 -0.1458 -1.5610 5036TIP3 H269732 2.277 7.037 12.482 1.4434 -1.3794 1.2470 5037TIP3 OH269733 1.773 4.011 8.598 0.6095 -0.2391 0.2032 5037TIP3 H169734 1.754 4.098 8.561 -2.2413 -0.8238 0.0684 5037TIP3 H269735 1.803 3.960 8.523 -1.2745 -0.3234 -0.5392 5038TIP3 OH269736 7.513 6.898 10.511 0.2996 -0.3212 -0.2673 5038TIP3 H169737 7.591 6.849 10.535 -1.1952 -1.8800 1.7658 5038TIP3 H269738 7.440 6.837 10.526 -1.5086 1.8637 0.4644 5039TIP3 OH269739 1.588 4.687 7.366 0.1740 -0.0584 -0.3670 5039TIP3 H169740 1.657 4.725 7.311 -0.4939 1.1304 -0.4167 5039TIP3 H269741 1.579 4.748 7.439 -1.2612 0.1799 -0.7042 5040TIP3 OH269742 10.748 6.410 13.094 -0.3771 0.7989 0.3295 5040TIP3 H169743 10.729 6.479 13.159 -0.9253 -0.1069 1.1537 5040TIP3 H269744 10.666 6.362 13.086 0.1118 0.0046 0.0531 5041TIP3 OH269745 0.811 5.921 8.178 0.3523 -0.0941 0.3721 5041TIP3 H169746 0.744 5.974 8.136 0.2877 2.0245 2.8977 5041TIP3 H269747 0.763 5.854 8.226 0.3374 -1.2016 -1.1009 5042TIP3 OH269748 8.822 4.103 11.760 0.0763 0.0836 0.4698 5042TIP3 H169749 8.734 4.137 11.777 -0.6179 -0.5204 -1.5503 5042TIP3 H269750 8.881 4.174 11.783 -1.1739 1.7386 -1.1451 5043TIP3 OH269751 7.873 1.987 8.227 -0.3266 -0.3683 -0.5005 5043TIP3 H169752 7.840 1.913 8.278 0.3369 -0.3556 -0.0429 5043TIP3 H269753 7.817 2.060 8.251 -2.0895 -1.0768 -2.2252 5044TIP3 OH269754 11.410 4.761 9.180 0.2577 0.1502 -0.0797 5044TIP3 H169755 11.399 4.797 9.092 -1.0261 1.1689 0.4727 5044TIP3 H269756 11.342 4.803 9.233 0.1022 -1.4818 1.1065 5045TIP3 OH269757 1.165 8.695 12.555 0.3139 0.2754 0.2557 5045TIP3 H169758 1.143 8.753 12.628 -3.0250 -0.8741 0.3697 5045TIP3 H269759 1.129 8.740 12.478 1.0902 0.0744 -0.2280 5046TIP3 OH269760 8.349 0.160 8.714 -0.3044 -0.3011 0.1923 5046TIP3 H169761 8.333 0.140 8.807 1.9252 1.2308 0.9909 5046TIP3 H269762 8.432 0.116 8.695 0.8685 1.9198 -0.1182 5047TIP3 OH269763 9.054 9.828 9.111 0.0889 0.5604 -0.2550 5047TIP3 H169764 9.007 9.909 9.090 0.2503 0.4417 -1.0885 5047TIP3 H269765 9.133 9.831 9.057 0.3295 0.0699 0.0653 5048TIP3 OH269766 9.850 5.384 10.310 -0.1331 0.8796 0.0832 5048TIP3 H169767 9.941 5.410 10.291 -0.2484 2.3499 1.3848 5048TIP3 H269768 9.816 5.453 10.367 -2.5995 1.2118 -1.6316 5049TIP3 OH269769 2.946 5.916 11.824 -0.1834 -0.6254 -0.5456 5049TIP3 H169770 2.986 6.002 11.815 0.8946 -0.7560 1.9976 5049TIP3 H269771 2.904 5.900 11.740 2.0051 1.1224 -2.1006 5050TIP3 OH269772 2.510 3.751 9.307 -0.5447 0.3168 -0.6121 5050TIP3 H169773 2.463 3.727 9.387 -1.1455 -0.5765 -1.2180 5050TIP3 H269774 2.487 3.683 9.244 0.3914 0.6835 -1.3770 5051TIP3 OH269775 3.243 8.562 8.594 -0.1718 0.1649 0.1324 5051TIP3 H169776 3.281 8.528 8.675 4.5555 2.1800 -0.9214 5051TIP3 H269777 3.250 8.490 8.532 -0.1445 -0.1683 0.5170 5052TIP3 OH269778 2.240 7.028 8.584 -0.2524 0.1811 0.1121 5052TIP3 H169779 2.278 6.940 8.592 -0.1065 -0.0150 -2.1021 5052TIP3 H269780 2.247 7.049 8.491 -1.0646 2.2110 0.4518 5053TIP3 OH269781 6.771 4.956 11.772 0.0787 -0.1535 -0.7684 5053TIP3 H169782 6.682 4.964 11.737 0.0501 0.6226 -0.5446 5053TIP3 H269783 6.772 5.016 11.846 1.4202 1.4914 -2.0435 5054TIP3 OH269784 1.831 7.518 10.397 -0.2011 -0.0996 0.3859 5054TIP3 H169785 1.813 7.454 10.465 0.8771 -0.9572 -0.1036 5054TIP3 H269786 1.925 7.534 10.402 -0.2333 0.4297 -0.3822 5055TIP3 OH269787 1.098 0.022 13.225 0.0050 0.4138 -0.0843 5055TIP3 H169788 1.138 0.023 13.312 0.6931 1.6378 -0.3898 5055TIP3 H269789 1.005 0.006 13.242 0.0783 0.9354 0.9036 5056TIP3 OH269790 0.398 9.990 8.244 -0.2177 0.1159 0.1767 5056TIP3 H169791 0.381 10.023 8.333 -0.0316 -0.5749 0.4773 5056TIP3 H269792 0.317 10.008 8.196 0.4152 2.4413 -0.1368 5057TIP3 OH269793 4.957 1.614 10.840 -0.2065 0.0493 0.3762 5057TIP3 H169794 5.031 1.655 10.886 -0.6222 -1.6096 2.7421 5057TIP3 H269795 4.990 1.528 10.814 -0.9291 -0.2236 0.3413 5058TIP3 OH269796 8.619 1.555 9.876 0.3941 -0.2492 0.2372 5058TIP3 H169797 8.686 1.608 9.834 3.1701 -1.4522 2.7680 5058TIP3 H269798 8.613 1.476 9.821 0.5431 0.1475 -0.3583 5059TIP3 OH269799 2.112 7.777 9.385 0.6883 -0.1342 0.4684 5059TIP3 H169800 2.140 7.806 9.298 0.0626 -0.8799 0.0033 5059TIP3 H269801 2.192 7.778 9.437 0.8543 1.5828 0.2626 5060TIP3 OH269802 0.473 10.210 10.821 0.4431 0.0299 0.8092 5060TIP3 H169803 0.386 10.169 10.820 0.8907 -1.2262 -3.1573 5060TIP3 H269804 0.456 10.303 10.807 -0.3037 -0.3091 -0.7248 5061TIP3 OH269805 6.671 7.135 9.408 -0.2370 -0.2497 0.2071 5061TIP3 H169806 6.595 7.187 9.433 0.8193 1.9339 -0.8511 5061TIP3 H269807 6.672 7.138 9.312 1.8021 0.8368 0.2027 5062TIP3 OH269808 8.358 1.927 9.699 0.2857 -0.6340 0.2990 5062TIP3 H169809 8.422 1.920 9.628 0.3027 -1.6428 0.4037 5062TIP3 H269810 8.408 1.907 9.778 0.3038 0.6455 0.6323 5063TIP3 OH269811 6.224 11.111 13.676 0.4985 0.0939 -0.2797 5063TIP3 H169812 6.251 11.141 13.763 0.8495 -0.7190 -0.0948 5063TIP3 H269813 6.139 11.153 13.662 -0.2416 -0.8428 1.0697 5064TIP3 OH269814 7.202 2.557 9.321 0.2767 0.0558 0.1776 5064TIP3 H169815 7.139 2.629 9.315 -1.7194 -1.6357 -0.3626 5064TIP3 H269816 7.202 2.517 9.234 0.0590 -1.5804 0.8756 5065TIP3 OH269817 10.192 6.416 15.273 -0.0405 0.5312 -0.0531 5065TIP3 H169818 10.139 6.337 15.258 -0.2885 0.9834 -1.6958 5065TIP3 H269819 10.212 6.413 15.367 0.5367 -1.8508 -0.1726 5066TIP3 OH269820 1.916 2.925 15.225 -0.1743 0.3464 0.2543 5066TIP3 H169821 1.859 2.849 15.232 -0.8679 0.8367 0.0521 5066TIP3 H269822 1.982 2.900 15.160 -0.9723 0.2632 -0.5426 5067TIP3 OH269823 7.701 5.684 5.382 -0.3972 0.1110 0.6494 5067TIP3 H169824 7.792 5.711 5.382 -0.2715 -0.0714 -1.8538 5067TIP3 H269825 7.671 5.699 5.292 -2.1486 -2.0241 0.7840 5068TIP3 OH269826 10.096 2.108 13.286 -0.0267 -0.4939 -0.7467 5068TIP3 H169827 10.144 2.189 13.302 -1.0001 -0.2135 0.9914 5068TIP3 H269828 10.068 2.114 13.195 -1.1902 1.7859 -0.3124 5069TIP3 OH269829 4.594 1.507 14.383 -0.4767 -0.1322 0.6249 5069TIP3 H169830 4.565 1.519 14.293 0.5513 -1.4246 0.0945 5069TIP3 H269831 4.560 1.583 14.430 0.4261 1.4313 -1.1834 5070TIP3 OH269832 10.809 3.722 7.252 -0.5752 0.2277 0.2357 5070TIP3 H169833 10.825 3.663 7.325 -1.1519 0.5090 0.5996 5070TIP3 H269834 10.714 3.719 7.239 -0.5619 0.7354 -0.0235 5071TIP3 OH269835 8.058 5.444 7.178 0.2816 -0.6297 -0.2522 5071TIP3 H169836 8.056 5.349 7.187 0.1009 -0.4661 2.0425 5071TIP3 H269837 8.058 5.477 7.268 -1.2936 1.5921 -0.9699 5072TIP3 OH269838 10.214 6.997 14.032 0.3849 0.1588 -0.0184 5072TIP3 H169839 10.237 7.077 14.080 -3.7608 1.2850 0.5628 5072TIP3 H269840 10.202 6.931 14.100 3.3382 -0.9788 -0.4641 5073TIP3 OH269841 5.166 7.059 13.293 0.3851 0.1453 -0.1228 5073TIP3 H169842 5.071 7.066 13.285 0.1337 -1.9544 0.4025 5073TIP3 H269843 5.186 6.968 13.270 2.3369 0.6624 -0.6846 5074TIP3 OH269844 8.937 10.635 12.260 -0.6810 0.0302 -0.1535 5074TIP3 H169845 8.852 10.595 12.238 0.5490 -2.7791 -0.1531 5074TIP3 H269846 8.946 10.622 12.354 -0.9151 1.8625 0.1685 5075TIP3 OH269847 11.510 7.865 10.328 0.1435 0.1810 -0.0377 5075TIP3 H169848 11.578 7.910 10.378 0.8532 -1.6010 0.6874 5075TIP3 H269849 11.483 7.929 10.262 1.4319 1.4774 0.6220 5076TIP3 OH269850 10.447 1.811 14.117 -0.2747 -0.3003 0.9654 5076TIP3 H169851 10.360 1.771 14.105 0.1542 -1.2330 0.8536 5076TIP3 H269852 10.487 1.760 14.187 0.4720 -0.3892 0.4886 5077TIP3 OH269853 3.479 7.652 10.574 0.2152 0.0808 -0.0293 5077TIP3 H169854 3.531 7.709 10.631 -0.3549 -0.2805 0.8748 5077TIP3 H269855 3.523 7.656 10.489 -0.5480 2.9037 -0.3804 5078TIP3 OH269856 11.493 10.669 10.517 0.2084 0.0472 0.2861 5078TIP3 H169857 11.577 10.695 10.479 0.9042 -0.9007 1.1046 5078TIP3 H269858 11.456 10.607 10.454 0.7758 -0.5772 0.5572 5079TIP3 OH269859 7.301 3.367 12.878 0.4990 0.2404 0.6850 5079TIP3 H169860 7.255 3.284 12.885 0.9261 0.0230 0.9470 5079TIP3 H269861 7.323 3.389 12.969 0.7056 0.4575 0.5824 5080TIP3 OH269862 9.489 8.635 13.886 -0.8490 -0.1169 -0.1924 5080TIP3 H169863 9.517 8.695 13.817 -0.9159 -1.0546 -1.0476 5080TIP3 H269864 9.480 8.691 13.964 2.1398 0.4793 -0.1589 5081TIP3 OH269865 0.500 4.542 13.593 -0.0826 -0.2034 0.1987 5081TIP3 H169866 0.443 4.599 13.541 -0.3101 0.0954 0.7728 5081TIP3 H269867 0.541 4.600 13.656 1.8396 -0.1679 -0.9911 5082TIP3 OH269868 7.524 4.463 14.140 -0.4010 0.1326 0.0165 5082TIP3 H169869 7.495 4.543 14.096 -0.9572 -0.8342 -1.4361 5082TIP3 H269870 7.555 4.493 14.226 1.3224 2.1753 -1.2167 5083TIP3 OH269871 5.366 9.606 14.054 -0.2571 0.0042 0.2461 5083TIP3 H169872 5.460 9.627 14.060 0.1633 -1.2248 -1.4882 5083TIP3 H269873 5.336 9.610 14.145 1.1918 1.6102 0.7206 5084TIP3 OH269874 11.264 4.835 8.606 0.7146 -0.1616 0.5728 5084TIP3 H169875 11.349 4.878 8.609 0.6037 0.1171 -0.1916 5084TIP3 H269876 11.253 4.807 8.515 1.0912 -2.4723 1.1713 5085TIP3 OH269877 9.339 9.736 13.151 -0.1830 0.0796 0.8140 5085TIP3 H169878 9.254 9.716 13.190 -0.4082 0.3389 0.4644 5085TIP3 H269879 9.334 9.701 13.062 0.8683 -1.8704 1.4600 5086TIP3 OH269880 0.687 2.983 13.849 0.0382 -0.2749 -0.0069 5086TIP3 H169881 0.779 2.985 13.875 -0.0817 -0.7628 0.4736 5086TIP3 H269882 0.641 3.028 13.920 -0.3670 -2.1732 0.9975 5087TIP3 OH269883 0.495 7.345 8.947 -0.1122 0.2762 0.0440 5087TIP3 H169884 0.465 7.407 9.014 -0.2038 0.7554 -0.4320 5087TIP3 H269885 0.590 7.348 8.953 -0.1275 -0.0201 0.4538 5088TIP3 OH269886 11.592 5.002 13.809 0.3170 0.0553 -0.7335 5088TIP3 H169887 11.552 5.008 13.722 -1.8600 -0.6476 0.1545 5088TIP3 H269888 11.561 5.080 13.855 1.8856 0.6955 -0.7158 5089TIP3 OH269889 6.539 11.008 14.331 -0.3327 0.7788 0.0955 5089TIP3 H169890 6.498 11.055 14.403 1.4011 0.3394 1.4393 5089TIP3 H269891 6.610 11.065 14.302 0.2983 0.0565 0.1660 5090TIP3 OH269892 5.346 2.941 10.599 0.4013 -0.3332 0.3863 5090TIP3 H169893 5.267 2.942 10.544 0.2679 -0.6770 0.5674 5090TIP3 H269894 5.373 2.849 10.601 1.6993 -0.0257 -0.9340 5091TIP3 OH269895 1.160 3.370 10.147 0.1506 -0.0138 0.2342 5091TIP3 H169896 1.178 3.281 10.174 -1.5739 -0.4476 0.0425 5091TIP3 H269897 1.090 3.400 10.205 0.0932 0.8970 -0.2832 5092TIP3 OH269898 9.693 7.392 7.626 -0.6511 -0.3592 0.4100 5092TIP3 H169899 9.734 7.466 7.580 0.8781 -0.9842 0.7018 5092TIP3 H269900 9.656 7.338 7.556 -0.0047 -0.3330 0.0400 5093TIP3 OH269901 6.382 4.845 12.513 0.1106 -0.5869 -0.0236 5093TIP3 H169902 6.393 4.851 12.608 -0.9736 0.4825 0.0513 5093TIP3 H269903 6.471 4.850 12.479 0.4550 -0.0929 0.8977 5094TIP3 OH269904 8.552 3.594 13.772 -0.2499 -0.0857 0.1051 5094TIP3 H169905 8.586 3.675 13.735 -2.6307 0.2154 -1.5953 5094TIP3 H269906 8.583 3.526 13.713 0.3991 -0.2634 0.6324 5095TIP3 OH269907 4.492 2.488 8.162 -0.0748 0.5030 0.1243 5095TIP3 H169908 4.463 2.397 8.151 3.3290 -1.2254 3.2397 5095TIP3 H269909 4.575 2.493 8.115 0.1926 1.7141 0.6788 5096TIP3 OH269910 3.674 10.486 12.331 0.2028 -0.1426 0.5722 5096TIP3 H169911 3.739 10.490 12.261 0.9021 -2.1436 1.0390 5096TIP3 H269912 3.593 10.461 12.286 -0.0707 1.3906 0.1313 5097TIP3 OH269913 5.954 4.789 8.615 -0.1424 -0.3506 -0.1846 5097TIP3 H169914 6.031 4.797 8.558 -0.8744 0.6735 -1.0800 5097TIP3 H269915 5.922 4.879 8.624 -0.6514 -0.6416 1.0022 5098TIP3 OH269916 0.798 9.562 11.065 0.0040 -0.1256 0.1731 5098TIP3 H169917 0.746 9.533 11.140 1.1676 -0.2068 0.9799 5098TIP3 H269918 0.738 9.558 10.991 -1.1796 -0.0476 1.0967 5099TIP3 OH269919 5.548 2.992 8.758 -0.2538 0.2182 0.1486 5099TIP3 H169920 5.509 3.059 8.701 -1.4443 -0.7027 -0.1589 5099TIP3 H269921 5.636 3.025 8.777 0.5277 0.1975 -2.9043 5100TIP3 OH269922 7.317 5.863 7.461 0.1690 0.8359 0.3214 5100TIP3 H169923 7.318 5.815 7.544 -1.2513 0.6397 0.2566 5100TIP3 H269924 7.379 5.816 7.405 -0.6772 -0.5619 0.4873 5101TIP3 OH269925 7.001 2.468 12.010 0.7718 0.4773 -0.2557 5101TIP3 H169926 7.023 2.502 12.097 0.5113 1.0588 -0.4120 5101TIP3 H269927 6.972 2.545 11.961 -1.3765 -0.1887 -0.1229 5102TIP3 OH269928 4.591 0.153 12.243 0.3899 0.2264 -0.1420 5102TIP3 H169929 4.615 0.192 12.159 -0.6135 -1.5293 -1.3218 5102TIP3 H269930 4.655 0.083 12.255 0.9774 0.9313 0.9616 5103TIP3 OH269931 9.769 5.611 8.133 -0.4639 0.0691 -0.2286 5103TIP3 H169932 9.796 5.534 8.182 -0.9448 -1.6687 -2.5113 5103TIP3 H269933 9.843 5.671 8.139 0.8330 -1.4761 -0.1656 5104TIP3 OH269934 6.975 5.629 13.359 -0.0279 0.4093 0.2165 5104TIP3 H169935 6.992 5.723 13.362 0.9353 0.2430 0.4550 5104TIP3 H269936 6.992 5.599 13.449 0.8071 -0.1645 -0.1243 5105TIP3 OH269937 7.592 0.071 13.635 -0.2252 0.1191 0.3168 5105TIP3 H169938 7.653 0.144 13.625 1.7499 -1.6713 -2.1755 5105TIP3 H269939 7.525 0.087 13.569 0.1887 -0.2621 -0.2050 5106TIP3 OH269940 3.897 8.646 9.097 -0.3317 -0.1185 0.1968 5106TIP3 H169941 3.941 8.682 9.020 -0.9563 0.4503 0.0891 5106TIP3 H269942 3.967 8.606 9.149 0.1891 0.0766 -0.3429 5107TIP3 OH269943 5.408 8.375 10.516 0.0440 0.2173 0.7222 5107TIP3 H169944 5.444 8.321 10.586 0.7949 0.1493 0.2973 5107TIP3 H269945 5.484 8.408 10.469 -0.3770 1.9913 1.2010 5108TIP3 OH269946 9.254 8.288 9.949 0.5141 -0.0448 0.8466 5108TIP3 H169947 9.248 8.279 10.044 0.3632 0.6492 0.9085 5108TIP3 H269948 9.343 8.260 9.928 0.0995 -1.5442 1.0149 5109TIP3 OH269949 3.807 4.738 11.464 -0.1922 -0.0223 -0.4306 5109TIP3 H169950 3.778 4.652 11.493 1.1927 0.0499 1.3647 5109TIP3 H269951 3.731 4.795 11.476 -0.0507 -0.2564 2.1337 5110TIP3 OH269952 2.925 8.927 12.897 -0.2555 0.7865 -0.2062 5110TIP3 H169953 2.914 8.834 12.877 -0.6337 1.0242 -1.1932 5110TIP3 H269954 2.854 8.948 12.957 0.6884 0.1213 1.1853 5111TIP3 OH269955 9.456 7.852 7.958 -0.5256 -0.2558 -0.3637 5111TIP3 H169956 9.491 7.908 7.889 0.7690 0.5150 0.8853 5111TIP3 H269957 9.444 7.767 7.915 0.3360 0.1769 -1.5186 5112TIP3 OH269958 10.361 6.747 12.175 -0.6108 -0.5333 -0.6919 5112TIP3 H169959 10.370 6.823 12.117 -0.2821 0.0196 0.0536 5112TIP3 H269960 10.377 6.783 12.263 1.0598 -1.7495 -0.4586 5113TIP3 OH269961 10.077 11.491 8.505 0.4983 0.6355 -0.0013 5113TIP3 H169962 10.012 11.469 8.438 1.3409 2.4674 -1.5102 5113TIP3 H269963 10.046 11.573 8.543 1.8748 1.5408 -0.7479 5114TIP3 OH269964 11.176 2.657 8.840 0.4829 0.3521 -0.3424 5114TIP3 H169965 11.185 2.563 8.854 -1.2442 0.2241 0.2119 5114TIP3 H269966 11.094 2.680 8.884 0.3135 1.9214 -1.3802 5115TIP3 OH269967 11.043 11.280 11.380 0.3011 -0.5770 -0.0862 5115TIP3 H169968 11.134 11.257 11.363 0.1094 -0.3537 -1.5728 5115TIP3 H269969 11.018 11.335 11.306 -1.3554 -1.5109 -0.2785 5116TIP3 OH269970 3.810 9.325 8.982 -0.3823 -0.0090 0.0584 5116TIP3 H169971 3.865 9.274 9.041 -0.1375 -1.1016 -1.0906 5116TIP3 H269972 3.721 9.293 8.999 -0.2868 -0.4785 -0.3020 5117TIP3 OH269973 4.455 6.386 10.432 0.7238 0.4112 -0.0687 5117TIP3 H169974 4.518 6.339 10.377 1.9511 1.3407 0.5094 5117TIP3 H269975 4.431 6.463 10.380 -0.5128 -0.2791 -0.5829 5118TIP3 OH269976 2.552 6.876 9.168 0.1546 -0.2997 0.0313 5118TIP3 H169977 2.612 6.945 9.139 -1.2762 0.3352 -1.5455 5118TIP3 H269978 2.477 6.882 9.109 -0.1667 -3.0150 0.0125 5119TIP3 OH269979 6.413 4.633 15.191 -0.7976 -0.0534 -0.4059 5119TIP3 H169980 6.440 4.717 15.153 -1.5786 0.5951 0.4206 5119TIP3 H269981 6.403 4.651 15.284 0.3626 -1.4310 0.0135 5120TIP3 OH269982 0.825 11.010 9.069 -0.0849 0.0424 0.4144 5120TIP3 H169983 0.890 11.069 9.030 0.0958 -1.8192 -2.3728 5120TIP3 H269984 0.752 11.066 9.094 1.8044 1.9588 2.0293 5121TIP3 OH269985 3.929 9.000 8.637 0.2345 -0.3429 0.7152 5121TIP3 H169986 4.000 9.064 8.646 -0.1409 0.6092 -2.0318 5121TIP3 H269987 3.849 9.052 8.641 -0.0960 -0.6415 -0.9794 5122TIP3 OH269988 3.141 5.289 13.040 0.3497 0.0304 -0.2638 5122TIP3 H169989 3.068 5.328 12.991 0.6306 0.4737 -0.3315 5122TIP3 H269990 3.200 5.255 12.973 0.0751 -0.5753 -0.2033 5123TIP3 OH269991 0.526 4.951 12.270 -0.3396 0.3244 -0.2247 5123TIP3 H169992 0.577 4.895 12.328 2.7656 2.6557 -0.4163 5123TIP3 H269993 0.481 5.012 12.329 -1.5792 -0.6385 -0.1334 5124TIP3 OH269994 1.216 10.578 10.172 0.2572 -0.3598 -0.2637 5124TIP3 H169995 1.241 10.508 10.232 0.5203 -0.7195 -0.7806 5124TIP3 H269996 1.240 10.659 10.217 1.6593 -0.6658 -0.4243 5125TIP3 OH269997 2.896 10.604 9.538 -0.2856 0.0861 0.0866 5125TIP3 H169998 2.802 10.591 9.529 -0.4252 -0.2272 1.6547 5125TIP3 H269999 2.908 10.699 9.546 -0.3621 0.1913 -0.8742 5126TIP3 OH270000 5.478 11.302 11.758 -0.5250 -0.3478 0.6321 5126TIP3 H170001 5.441 11.348 11.833 0.5980 -1.0332 1.6564 5126TIP3 H270002 5.571 11.295 11.778 -0.1786 -0.4549 -0.8931 5127TIP3 OH270003 8.509 10.738 7.612 0.0707 -0.0727 -0.4255 5127TIP3 H170004 8.477 10.828 7.617 1.0620 0.3402 -1.1227 5127TIP3 H270005 8.513 10.720 7.518 0.5392 -0.5963 -0.3055 5128TIP3 OH270006 2.446 8.845 12.048 0.6910 0.1270 -0.4349 5128TIP3 H170007 2.519 8.850 11.985 0.5645 -3.0497 -1.0244 5128TIP3 H270008 2.489 8.827 12.132 0.6901 1.1509 -0.2020 5129TIP3 OH270009 8.586 8.482 9.583 0.0332 -0.1490 -0.2818 5129TIP3 H170010 8.557 8.395 9.553 2.5230 -0.4474 -2.1854 5129TIP3 H270011 8.555 8.542 9.516 1.2624 -0.1094 -0.8551 5130TIP3 OH270012 11.283 2.223 13.478 -0.4941 0.2865 0.5280 5130TIP3 H170013 11.356 2.267 13.435 0.4564 -2.5113 -0.9480 5130TIP3 H270014 11.206 2.248 13.426 0.0423 0.1782 -0.3464 5131TIP3 OH270015 1.754 5.656 10.655 -0.0434 0.3918 0.8606 5131TIP3 H170016 1.783 5.709 10.581 -1.5543 1.2293 0.8233 5131TIP3 H270017 1.745 5.718 10.727 -1.6550 0.1957 0.8656 5132TIP3 OH270018 9.115 1.665 10.209 -0.2480 0.2235 0.1995 5132TIP3 H170019 9.155 1.716 10.139 -0.8160 -1.5767 -1.5485 5132TIP3 H270020 9.177 1.593 10.225 -0.7147 -0.0924 0.6201 5133TIP3 OH270021 10.412 8.353 7.121 -0.4677 -0.1447 -0.0538 5133TIP3 H170022 10.338 8.384 7.068 -1.2303 0.2583 1.2081 5133TIP3 H270023 10.460 8.433 7.144 -0.8168 -0.1845 0.8344 5134TIP3 OH270024 5.439 10.344 8.529 -0.4440 0.2736 0.3490 5134TIP3 H170025 5.473 10.406 8.593 1.5727 0.8781 -1.1712 5134TIP3 H270026 5.501 10.270 8.532 -1.9704 -1.0322 1.0913 5135TIP3 OH270027 7.773 4.528 12.766 -0.5205 0.2234 0.5569 5135TIP3 H170028 7.835 4.485 12.706 -1.2056 0.2333 -0.1716 5135TIP3 H270029 7.827 4.553 12.841 0.1318 -0.8170 0.4605 5136TIP3 OH270030 11.234 9.531 12.702 0.1321 -0.1590 -0.7620 5136TIP3 H170031 11.214 9.546 12.794 0.7925 -1.4041 -0.3979 5136TIP3 H270032 11.154 9.491 12.667 -0.0573 0.1567 -0.6971 5137TIP3 OH270033 0.479 1.618 10.083 0.0886 -0.1135 0.0944 5137TIP3 H170034 0.537 1.694 10.082 -0.2563 0.2667 -3.2876 5137TIP3 H270035 0.413 1.638 10.149 1.5261 1.2220 1.2133 5138TIP3 OH270036 3.527 3.105 13.230 -0.3881 -0.2822 0.1815 5138TIP3 H170037 3.527 3.122 13.136 -0.4019 0.5540 0.3254 5138TIP3 H270038 3.585 3.029 13.240 -1.8707 -1.5725 -0.6822 5139TIP3 OH270039 6.751 10.532 8.527 0.4926 0.3193 -0.1522 5139TIP3 H170040 6.718 10.447 8.556 0.9678 0.3996 0.6633 5139TIP3 H270041 6.845 10.520 8.520 0.3048 -0.0082 -2.8037 5140TIP3 OH270042 8.715 6.890 8.705 0.5291 -0.1444 0.3374 5140TIP3 H170043 8.734 6.918 8.615 -3.7073 -1.1559 -1.0842 5140TIP3 H270044 8.721 6.794 8.702 2.9957 -0.1472 1.9915 5141TIP3 OH270045 7.952 6.107 12.702 0.0646 0.0650 -0.0947 5141TIP3 H170046 7.856 6.106 12.700 0.0732 -0.4224 -0.8811 5141TIP3 H270047 7.974 6.145 12.787 -0.8239 0.0147 0.1713 5142TIP3 OH270048 4.997 1.621 10.437 -0.1999 0.3561 0.0543 5142TIP3 H170049 4.916 1.651 10.479 -0.4900 -0.1761 -0.1178 5142TIP3 H270050 4.989 1.651 10.346 -0.5290 -0.3116 -0.1389 5143TIP3 OH270051 2.797 9.782 7.484 -0.2563 -0.0216 -0.0194 5143TIP3 H170052 2.720 9.726 7.488 0.4469 -0.9736 0.4983 5143TIP3 H270053 2.844 9.753 7.406 0.5498 -0.7639 0.7199 5144TIP3 OH270054 1.021 1.847 8.524 -0.2172 -0.4035 0.1419 5144TIP3 H170055 1.027 1.942 8.532 -0.1008 -0.0114 -3.1734 5144TIP3 H270056 1.097 1.813 8.571 0.7520 1.2548 -0.1879 5145TIP3 OH270057 11.370 6.302 8.494 0.0636 -0.0108 -0.1769 5145TIP3 H170058 11.353 6.338 8.407 -1.6429 -0.2163 0.0431 5145TIP3 H270059 11.455 6.339 8.519 -1.0466 2.9173 -0.4361 5146TIP3 OH270060 4.871 4.885 14.499 0.2315 0.6032 0.0714 5146TIP3 H170061 4.865 4.812 14.438 1.1116 -0.6970 1.4805 5146TIP3 H270062 4.783 4.892 14.537 0.7849 -1.6474 1.9940 5147TIP3 OH270063 9.433 8.899 9.107 -0.7528 0.0359 -0.5861 5147TIP3 H170064 9.475 8.813 9.094 -0.8515 0.1633 -1.9576 5147TIP3 H270065 9.401 8.897 9.197 0.3893 -0.8645 -0.1720 5148TIP3 OH270066 5.751 6.228 8.121 0.0593 0.1088 -0.6299 5148TIP3 H170067 5.810 6.269 8.059 1.7999 -0.4673 0.5739 5148TIP3 H270068 5.747 6.290 8.195 2.0412 -1.3590 0.8282 5149TIP3 OH270069 0.607 9.418 7.864 0.0495 0.2586 0.8509 5149TIP3 H170070 0.520 9.458 7.868 -0.8035 -1.1810 -1.2995 5149TIP3 H270071 0.665 9.488 7.834 -0.2222 1.3422 2.6970 5150TIP3 OH270072 3.008 10.622 13.917 0.1651 -0.1376 -0.0279 5150TIP3 H170073 2.999 10.527 13.929 0.1661 -0.5429 -2.6952 5150TIP3 H270074 3.101 10.639 13.928 0.0353 -0.2461 1.4386 5151TIP3 OH270075 4.227 6.508 12.869 0.4215 0.6585 -0.1876 5151TIP3 H170076 4.169 6.437 12.842 0.7420 0.2063 0.2974 5151TIP3 H270077 4.169 6.583 12.880 -0.2647 -0.0586 1.3563 5152TIP3 OH270078 5.564 9.153 13.316 0.5793 -0.2025 0.0961 5152TIP3 H170079 5.471 9.159 13.337 0.2565 -1.2020 -0.9388 5152TIP3 H270080 5.571 9.188 13.227 1.2865 0.3506 0.3583 5153TIP3 OH270081 5.562 11.569 9.286 0.1167 0.4296 -0.3182 5153TIP3 H170082 5.564 11.474 9.278 -0.0498 0.3836 0.1475 5153TIP3 H270083 5.485 11.586 9.341 1.5206 0.6823 1.6514 5154TIP3 OH270084 0.725 10.783 14.493 0.0556 0.6387 0.4203 5154TIP3 H170085 0.808 10.796 14.447 -1.1044 -0.2544 -2.1959 5154TIP3 H270086 0.749 10.774 14.585 3.0042 -0.7316 -0.3424 5155TIP3 OH270087 10.960 5.018 7.801 -0.2014 -0.3132 0.3707 5155TIP3 H170088 11.001 5.077 7.738 -0.2174 0.7411 1.3207 5155TIP3 H270089 10.924 4.947 7.747 0.7541 -0.0310 -0.6930 5156TIP3 OH270090 10.421 2.979 12.222 -0.4970 -0.0486 -0.0514 5156TIP3 H170091 10.327 2.966 12.214 -0.4155 -2.2458 1.5461 5156TIP3 H270092 10.453 2.984 12.132 -2.0055 -0.5520 -0.6388 5157TIP3 OH270093 7.450 9.989 8.802 0.1155 0.2297 0.0780 5157TIP3 H170094 7.398 10.048 8.747 1.7963 1.5758 -0.1573 5157TIP3 H270095 7.516 9.953 8.742 0.1310 -0.6006 0.5849 5158TIP3 OH270096 7.051 5.700 9.399 0.5257 0.4311 0.5533 5158TIP3 H170097 7.041 5.742 9.313 3.5480 1.5546 0.6443 5158TIP3 H270098 7.024 5.610 9.385 0.3979 0.7332 -1.4301 5159TIP3 OH270099 2.611 10.500 12.304 0.5460 -0.0814 -0.0507 5159TIP3 H170100 2.652 10.531 12.385 0.0158 3.2365 -0.9044 5159TIP3 H270101 2.555 10.427 12.331 0.0285 1.2101 2.6809 5160TIP3 OH270102 5.501 6.531 13.993 0.4101 -0.1399 0.0533 5160TIP3 H170103 5.429 6.482 14.031 0.6515 1.4284 2.7656 5160TIP3 H270104 5.473 6.548 13.903 -0.4738 -3.5050 -0.4423 5161TIP3 OH270105 0.468 6.764 8.885 0.4871 -0.5271 0.1875 5161TIP3 H170106 0.397 6.775 8.821 0.8790 0.7017 -0.0695 5161TIP3 H270107 0.519 6.845 8.878 1.9059 -1.3687 0.3921 5162TIP3 OH270108 10.480 3.376 7.808 0.1449 -0.1571 -0.1055 5162TIP3 H170109 10.552 3.349 7.865 0.5859 1.5307 0.1738 5162TIP3 H270110 10.518 3.377 7.720 -0.0673 -1.0557 -0.2251 5163TIP3 OH270111 5.337 8.594 12.108 0.4581 0.0462 -0.2710 5163TIP3 H170112 5.328 8.498 12.109 -0.6537 0.1298 -1.1859 5163TIP3 H270113 5.248 8.627 12.113 0.6356 1.0068 -2.3827 5164TIP3 OH270114 11.114 9.212 9.925 -0.2834 0.1141 0.1867 5164TIP3 H170115 11.208 9.202 9.913 0.0735 2.7065 0.2661 5164TIP3 H270116 11.092 9.147 9.992 1.8822 0.8923 1.7882 5165TIP3 OH270117 7.303 1.991 7.359 -0.6524 -0.5236 0.5585 5165TIP3 H170118 7.276 1.906 7.396 0.1117 -0.1746 1.9971 5165TIP3 H270119 7.263 2.056 7.417 -0.0086 0.0739 0.3488 5166TIP3 OH270120 0.561 6.005 8.111 -0.0986 0.1501 0.0360 5166TIP3 H170121 0.532 6.000 8.202 0.8085 -1.0329 0.2743 5166TIP3 H270122 0.480 6.002 8.060 -0.5598 -0.2052 0.7725 5167TIP3 OH270123 5.235 6.955 12.365 0.2886 -0.2794 -0.3702 5167TIP3 H170124 5.168 6.938 12.432 0.7636 -0.3208 0.1031 5167TIP3 H270125 5.309 6.900 12.391 0.4106 -0.4321 -1.0373 5168TIP3 OH270126 1.642 4.282 10.115 0.1494 -0.3451 0.1160 5168TIP3 H170127 1.688 4.206 10.080 0.6810 -0.0407 0.1444 5168TIP3 H270128 1.652 4.275 10.210 0.3584 -0.1365 0.1079 5169TIP3 OH270129 7.853 6.733 11.313 0.0611 0.1634 0.2674 5169TIP3 H170130 7.939 6.696 11.330 0.1635 0.4269 0.3207 5169TIP3 H270131 7.798 6.699 11.384 -0.1749 -0.9885 -0.4368 5170TIP3 OH270132 9.362 1.548 12.022 0.4773 0.1213 0.3415 5170TIP3 H170133 9.301 1.484 12.058 -0.2861 1.7384 2.0836 5170TIP3 H270134 9.309 1.600 11.962 0.5042 0.5674 0.6990 5171TIP3 OH270135 0.555 11.121 10.789 0.5842 -0.8410 0.3701 5171TIP3 H170136 0.647 11.100 10.808 0.4540 -2.7805 -0.7995 5171TIP3 H270137 0.510 11.108 10.872 1.4380 0.8949 1.1530 5172TIP3 OH270138 4.463 8.691 10.197 -0.7103 -0.0247 0.5248 5172TIP3 H170139 4.467 8.631 10.272 -0.7071 -1.3582 -0.5125 5172TIP3 H270140 4.372 8.688 10.169 -0.7454 0.5928 0.5476 5173TIP3 OH270141 0.483 2.601 11.029 0.0796 0.0412 -0.3074 5173TIP3 H170142 0.418 2.634 10.967 -1.2480 1.5960 1.7949 5173TIP3 H270143 0.449 2.625 11.115 3.5621 1.1615 0.9080 5174TIP3 OH270144 5.725 1.877 10.202 0.2500 0.0899 -0.0676 5174TIP3 H170145 5.661 1.917 10.260 -0.1249 -0.0433 -0.3807 5174TIP3 H270146 5.692 1.788 10.187 -0.0258 0.3374 -1.0168 5175TIP3 OH270147 1.557 0.389 12.765 -0.1270 -0.0816 0.0204 5175TIP3 H170148 1.500 0.388 12.688 -0.1760 -0.5968 0.0566 5175TIP3 H270149 1.510 0.443 12.828 -0.0222 0.4519 -0.3548 5176TIP3 OH270150 4.117 8.528 10.620 0.4546 -0.0060 0.0186 5176TIP3 H170151 4.191 8.516 10.680 -1.2376 -1.7442 1.9420 5176TIP3 H270152 4.076 8.442 10.615 0.1374 0.2140 -3.2713 5177TIP3 OH270153 6.901 1.533 15.084 -0.1246 0.2512 -0.2475 5177TIP3 H170154 6.811 1.549 15.113 0.5051 -0.1480 2.1246 5177TIP3 H270155 6.922 1.446 15.116 0.6585 -0.2971 -2.0864 5178TIP3 OH270156 10.757 8.348 7.147 0.1604 -0.4570 -0.0755 5178TIP3 H170157 10.763 8.304 7.232 -1.7132 -1.1886 -0.2603 5178TIP3 H270158 10.710 8.429 7.165 -1.1030 -1.0589 -0.5141 5179TIP3 OH270159 8.291 9.354 8.746 0.4061 -0.5202 0.3497 5179TIP3 H170160 8.362 9.339 8.683 0.3611 -1.2232 0.4481 5179TIP3 H270161 8.304 9.285 8.812 -1.7139 -2.1912 -0.8385 5180TIP3 OH270162 10.135 10.341 9.023 -0.0710 0.0607 -0.1036 5180TIP3 H170163 10.194 10.376 9.090 -0.4122 -0.4425 0.4725 5180TIP3 H270164 10.089 10.418 8.989 0.5159 0.3867 -0.1683 5181TIP3 OH270165 5.303 8.626 10.626 0.5544 0.0077 -0.0786 5181TIP3 H170166 5.258 8.548 10.659 -0.2638 0.0062 -1.1440 5181TIP3 H270167 5.349 8.596 10.547 0.8223 0.4508 -0.0956 5182TIP3 OH270168 2.644 7.082 11.429 0.6334 0.3148 0.0621 5182TIP3 H170169 2.629 6.995 11.393 3.0869 -0.2511 0.2546 5182TIP3 H270170 2.678 7.133 11.356 3.0126 -0.0760 0.7963 5183TIP3 OH270171 4.465 7.010 9.758 0.2823 -0.0273 0.8950 5183TIP3 H170172 4.439 6.941 9.698 3.4698 -1.1376 0.5778 5183TIP3 H270173 4.386 7.062 9.771 -1.4223 -1.8229 -1.4120 5184TIP3 OH270174 0.828 7.407 8.295 -0.4947 0.1714 0.1119 5184TIP3 H170175 0.768 7.407 8.220 -1.5393 -0.6617 0.9112 5184TIP3 H270176 0.849 7.315 8.308 0.1478 0.3673 0.4833 5185TIP3 OH270177 3.917 3.897 14.655 -0.3705 -0.0574 0.2922 5185TIP3 H170178 3.847 3.961 14.651 -0.7450 -0.4703 0.1362 5185TIP3 H270179 3.994 3.947 14.681 -0.6946 0.4208 0.3436 5186TIP3 OH270180 5.877 11.101 10.557 0.7501 0.6160 0.0304 5186TIP3 H170181 5.847 11.147 10.479 -2.1053 -0.1286 0.5742 5186TIP3 H270182 5.843 11.152 10.630 0.0846 -0.7161 0.6908 5187TIP3 OH270183 9.790 5.500 7.274 0.4001 0.2106 -0.0306 5187TIP3 H170184 9.761 5.410 7.257 1.4344 -0.1913 0.2619 5187TIP3 H270185 9.708 5.550 7.285 -0.1878 -1.0286 1.5689 5188TIP3 OH270186 7.873 5.000 9.112 0.1615 -0.0711 0.1491 5188TIP3 H170187 7.927 5.049 9.174 0.6183 -0.6002 0.1852 5188TIP3 H270188 7.881 5.048 9.030 0.3460 0.0948 0.2629 5189TIP3 OH270189 9.110 4.563 11.358 -0.5216 0.4155 0.0226 5189TIP3 H170190 9.129 4.568 11.264 -2.0295 1.3794 -0.2586 5189TIP3 H270191 9.146 4.478 11.385 1.9913 1.1011 -0.9006 5190TIP3 OH270192 0.714 8.096 11.719 -0.4129 0.3229 0.2215 5190TIP3 H170193 0.706 8.189 11.741 -0.4912 0.0197 1.5855 5190TIP3 H270194 0.748 8.056 11.799 -3.7409 -1.3760 0.9602 5191TIP3 OH270195 8.704 5.819 10.456 0.5157 -0.1992 0.6735 5191TIP3 H170196 8.707 5.812 10.551 0.4231 1.2516 0.8063 5191TIP3 H270197 8.774 5.762 10.425 0.5439 -0.6793 1.6016 5192TIP3 OH270198 7.761 4.968 9.729 -0.0706 0.4872 -0.0397 5192TIP3 H170199 7.852 4.997 9.725 -0.0387 0.8905 2.2443 5192TIP3 H270200 7.716 5.036 9.780 -0.4140 -2.2795 3.7667 5193TIP3 OH270201 4.031 2.276 13.382 0.4350 -0.2449 0.4986 5193TIP3 H170202 3.996 2.221 13.312 0.2464 -1.0062 1.1840 5193TIP3 H270203 3.984 2.359 13.372 3.0045 1.0650 -2.6011 5194TIP3 OH270204 10.607 4.883 7.542 -0.5036 -0.3432 -0.2344 5194TIP3 H170205 10.590 4.843 7.457 -0.5428 0.7711 -0.7717 5194TIP3 H270206 10.530 4.938 7.559 -0.2516 -0.1334 0.2581 5195TIP3 OH270207 8.124 4.519 9.346 0.1401 -0.4841 -0.1926 5195TIP3 H170208 8.118 4.433 9.306 1.7277 -0.9518 0.5002 5195TIP3 H270209 8.062 4.517 9.419 -0.5656 -0.6669 -0.7889 5196TIP3 OH270210 10.956 3.059 7.127 0.3461 0.2320 0.0003 5196TIP3 H170211 10.916 2.997 7.188 0.1707 -0.3804 -0.7113 5196TIP3 H270212 10.975 3.136 7.180 -1.2759 0.3359 0.5024 5197TIP3 OH270213 8.331 5.882 12.865 -0.6273 -0.1342 -0.6062 5197TIP3 H170214 8.419 5.897 12.830 -0.4295 -0.3215 -0.1852 5197TIP3 H270215 8.302 5.969 12.895 0.4466 -0.5001 1.6532 5198TIP3 OH270216 2.708 3.255 11.213 -0.6420 0.1277 -0.1030 5198TIP3 H170217 2.722 3.234 11.121 0.7488 -0.3887 0.1936 5198TIP3 H270218 2.660 3.180 11.248 -1.7345 0.6096 -0.5237 5199TIP3 OH270219 4.351 0.275 9.185 0.5856 0.0999 -0.4837 5199TIP3 H170220 4.280 0.243 9.241 -0.9917 1.8131 -1.3864 5199TIP3 H270221 4.421 0.211 9.196 -0.9600 -1.4878 0.7296 5200TIP3 OH270222 8.233 9.343 11.366 -0.4839 0.5238 0.1349 5200TIP3 H170223 8.201 9.430 11.341 2.8069 2.1366 0.9494 5200TIP3 H270224 8.327 9.345 11.345 0.0436 -2.2671 1.7089 5201TIP3 OH270225 3.910 5.230 12.790 -0.6650 0.2712 0.2443 5201TIP3 H170226 3.872 5.263 12.871 0.6495 -0.4801 1.2057 5201TIP3 H270227 3.994 5.276 12.782 -0.0450 -0.8221 0.1991 5202TIP3 OH270228 11.411 6.165 11.814 -0.7903 0.0069 0.3226 5202TIP3 H170229 11.324 6.196 11.841 -1.0026 -2.0989 2.4551 5202TIP3 H270230 11.399 6.072 11.799 0.8772 -0.0909 -0.5684 5203TIP3 OH270231 4.420 1.202 11.423 -0.2096 0.1138 0.0019 5203TIP3 H170232 4.420 1.281 11.477 -0.1372 1.0761 -1.3646 5203TIP3 H270233 4.331 1.194 11.390 0.0355 0.2287 -0.7083 5204TIP3 OH270234 3.475 2.923 13.844 -0.3987 -0.3890 0.2735 5204TIP3 H170235 3.507 3.001 13.891 -0.8393 -0.1679 0.2075 5204TIP3 H270236 3.381 2.936 13.837 -0.4285 -0.7656 -0.0478 5205TIP3 OH270237 2.537 11.294 9.722 -0.0592 0.3522 -0.0083 5205TIP3 H170238 2.593 11.371 9.716 -0.6805 0.6749 -2.6134 5205TIP3 H270239 2.592 11.229 9.767 0.5822 2.1466 1.9779 5206TIP3 OH270240 11.430 4.037 8.839 -0.5897 0.6166 -0.2739 5206TIP3 H170241 11.525 4.044 8.836 -0.6395 1.1581 -1.1562 5206TIP3 H270242 11.404 4.024 8.747 -1.2955 -0.7012 0.0761 5207TIP3 OH270243 5.502 8.988 12.982 -0.3023 -0.0778 -0.2074 5207TIP3 H170244 5.428 9.045 12.962 -0.6249 -0.3757 0.1188 5207TIP3 H270245 5.504 8.985 13.078 -1.5892 -2.2519 -0.1814 5208TIP3 OH270246 9.540 3.784 10.692 0.4686 -0.2615 -0.3043 5208TIP3 H170247 9.586 3.818 10.615 0.2093 -1.1337 -0.8622 5208TIP3 H270248 9.566 3.692 10.696 0.2884 -0.2815 0.5209 5209TIP3 OH270249 4.261 0.541 9.049 0.1038 0.2297 -0.0493 5209TIP3 H170250 4.340 0.514 9.001 0.1593 -0.4113 0.3792 5209TIP3 H270251 4.195 0.477 9.023 0.1296 -0.1158 0.6960 5210TIP3 OH270252 10.391 10.862 9.205 -0.1964 -0.4393 0.6015 5210TIP3 H170253 10.450 10.933 9.177 -0.1158 -0.4764 0.6737 5210TIP3 H270254 10.328 10.854 9.133 -1.1519 0.7397 1.2697 5211TIP3 OH270255 4.708 9.563 8.188 -0.4194 0.7403 0.2147 5211TIP3 H170256 4.665 9.481 8.214 2.0519 -1.0930 -1.0674 5211TIP3 H270257 4.688 9.624 8.259 -1.6206 -1.2185 1.6696 5212TIP3 OH270258 10.064 8.447 8.265 -0.5363 0.0337 0.2068 5212TIP3 H170259 10.097 8.483 8.347 -0.5562 1.4221 -0.3778 5212TIP3 H270260 10.133 8.388 8.236 0.9335 1.9156 -0.3401 5213TIP3 OH270261 6.598 11.117 9.272 0.5776 0.2665 0.1197 5213TIP3 H170262 6.508 11.127 9.305 -0.0275 0.4326 -1.5074 5213TIP3 H270263 6.651 11.108 9.351 -0.4367 3.5273 1.3518 5214TIP3 OH270264 0.029 6.536 11.076 0.6775 0.1368 0.1562 5214TIP3 H170265 0.068 6.454 11.108 -0.0861 -0.5424 -0.6031 5214TIP3 H270266 -0.065 6.523 11.087 0.5009 0.5414 -0.8331 5215TIP3 OH270267 10.568 1.391 12.773 -0.1630 0.2180 0.8308 5215TIP3 H170268 10.483 1.429 12.750 -0.0626 -0.1327 -0.1631 5215TIP3 H270269 10.620 1.466 12.802 -0.4879 0.6069 0.4378 5216TIP3 OH270270 3.024 2.119 11.821 0.0687 0.0072 0.4683 5216TIP3 H170271 3.042 2.080 11.736 0.2203 -2.2535 1.4430 5216TIP3 H270272 2.992 2.046 11.874 -2.0344 1.7652 1.7729 5217TIP3 OH270273 9.418 5.920 8.641 -0.4634 0.1176 0.4974 5217TIP3 H170274 9.431 5.857 8.712 -0.7249 -2.1083 -1.3006 5217TIP3 H270275 9.336 5.894 8.600 -0.6088 1.6934 -0.2897 5218TIP3 OH270276 8.458 1.190 9.149 -0.1721 0.1963 -0.2934 5218TIP3 H170277 8.463 1.155 9.060 0.8215 0.7944 -0.4824 5218TIP3 H270278 8.412 1.122 9.199 -0.8712 -0.0823 -1.2866 5219TIP3 OH270279 9.588 8.656 8.857 0.4107 -0.1672 0.0762 5219TIP3 H170280 9.641 8.619 8.786 0.3548 1.5247 -0.8963 5219TIP3 H270281 9.545 8.732 8.818 -0.5404 0.1428 1.6279 5220TIP3 OH270282 1.034 6.692 10.250 -0.5991 -0.3148 0.2895 5220TIP3 H170283 1.124 6.673 10.276 -1.1072 -0.2795 2.2296 5220TIP3 H270284 1.004 6.758 10.314 -2.5207 -1.5613 0.7662 5221TIP3 OH270285 10.487 8.405 13.236 0.4162 0.1794 0.4744 5221TIP3 H170286 10.476 8.390 13.330 -0.1155 0.7484 0.5123 5221TIP3 H270287 10.407 8.370 13.197 0.3409 0.5447 0.3017 5222TIP3 OH270288 6.857 6.644 9.411 0.0005 -0.3514 0.0507 5222TIP3 H170289 6.839 6.716 9.350 1.6025 0.7982 0.8712 5222TIP3 H270290 6.909 6.583 9.360 0.5133 0.1460 -0.0372 5223TIP3 OH270291 7.463 4.566 13.140 -0.4076 0.7596 -0.2477 5223TIP3 H170292 7.393 4.581 13.203 -0.0635 -0.8678 0.5725 5223TIP3 H270293 7.418 4.527 13.064 -0.7817 2.4752 -0.9445 5224TIP3 OH270294 9.784 10.470 12.430 0.2773 -0.0874 0.5357 5224TIP3 H170295 9.713 10.409 12.412 -0.4829 0.2722 2.1388 5224TIP3 H270296 9.748 10.531 12.495 2.3464 -0.5649 2.2677 5225TIP3 OH270297 5.610 0.845 8.747 0.1183 -0.5291 -0.3893 5225TIP3 H170298 5.680 0.904 8.717 -0.4845 0.7347 0.5661 5225TIP3 H270299 5.541 0.855 8.682 0.0810 -0.2797 -0.3143 5226TIP3 OH270300 10.133 7.758 8.811 -0.5281 -0.8698 0.3114 5226TIP3 H170301 10.139 7.717 8.897 -0.6021 -0.5325 0.4769 5226TIP3 H270302 10.215 7.735 8.767 -0.5773 -1.2105 0.3962 5227TIP3 OH270303 11.149 6.002 8.892 -0.2214 0.1102 0.2524 5227TIP3 H170304 11.102 5.974 8.970 0.3386 0.1577 0.6128 5227TIP3 H270305 11.089 5.983 8.820 0.1648 -2.1878 0.4504 5228TIP3 OH270306 5.739 3.972 7.456 -0.0942 0.4966 -0.1973 5228TIP3 H170307 5.678 4.046 7.453 0.8759 1.2847 -1.2406 5228TIP3 H270308 5.691 3.900 7.414 -0.2753 1.1328 -1.0970 5229TIP3 OH270309 7.938 5.878 14.434 0.8619 -0.4206 0.4561 5229TIP3 H170310 7.984 5.879 14.350 1.0486 1.1232 0.5629 5229TIP3 H270311 8.000 5.836 14.494 1.7689 0.7580 0.3764 5230TIP3 OH270312 9.220 6.867 9.992 -0.0686 0.2698 -0.0194 5230TIP3 H170313 9.274 6.940 10.022 1.2012 -0.5556 -0.1843 5230TIP3 H270314 9.141 6.907 9.958 0.5708 1.5620 -0.0391 5231TIP3 OH270315 5.477 6.695 11.576 -0.5883 0.5986 -0.0542 5231TIP3 H170316 5.485 6.775 11.525 -1.5865 1.0413 0.4455 5231TIP3 H270317 5.565 6.680 11.611 0.2527 0.0040 -2.2403 5232TIP3 OH270318 8.422 7.990 14.339 -0.3613 1.0856 0.1341 5232TIP3 H170319 8.513 8.021 14.344 -0.2840 1.1523 -1.2837 5232TIP3 H270320 8.369 8.066 14.362 -0.0799 1.4359 -0.3460 5233TIP3 OH270321 1.823 0.570 9.791 0.1011 -0.7769 -0.3610 5233TIP3 H170322 1.887 0.533 9.731 0.3515 -0.9879 0.0342 5233TIP3 H270323 1.845 0.534 9.876 0.2571 0.1695 0.0133 5234TIP3 OH270324 10.337 9.182 15.060 -0.2928 -0.0633 0.7887 5234TIP3 H170325 10.335 9.217 15.149 -0.4748 -3.0042 2.0626 5234TIP3 H270326 10.428 9.157 15.046 -0.2942 0.2522 0.1889 5235TIP3 OH270327 0.821 10.584 10.168 0.5842 -0.0980 -0.1378 5235TIP3 H170328 0.821 10.509 10.108 0.0433 -0.2890 0.1005 5235TIP3 H270329 0.809 10.546 10.254 -0.0693 0.2910 -0.0526 5236TIP3 OH270330 1.493 4.511 11.471 -0.2831 0.4961 0.2843 5236TIP3 H170331 1.425 4.544 11.530 -2.4124 -0.9975 -1.1718 5236TIP3 H270332 1.446 4.488 11.391 1.5115 -2.7824 0.0033 5237TIP3 OH270333 4.570 11.146 13.727 0.3765 0.1938 -0.0171 5237TIP3 H170334 4.602 11.137 13.637 2.1032 -0.9701 0.6755 5237TIP3 H270335 4.610 11.226 13.759 0.8943 -0.1256 0.1486 5238TIP3 OH270336 5.821 8.865 9.274 -0.1274 0.3717 0.0361 5238TIP3 H170337 5.748 8.810 9.302 0.0246 1.0395 1.8874 5238TIP3 H270338 5.818 8.862 9.179 -1.0296 -1.6219 0.0717 5239TIP3 OH270339 11.236 2.535 9.989 0.1954 -0.3977 0.1653 5239TIP3 H170340 11.186 2.456 9.967 0.0453 -0.1571 -0.3577 5239TIP3 H270341 11.269 2.566 9.905 1.5678 -0.7744 0.5455 5240TIP3 OH270342 7.658 7.768 7.850 0.0951 -0.2531 0.2178 5240TIP3 H170343 7.564 7.746 7.854 -0.3664 1.5991 0.4285 5240TIP3 H270344 7.692 7.745 7.937 -0.1485 -0.9221 0.1454 5241TIP3 OH270345 9.720 0.962 8.130 0.3659 0.0917 -0.2113 5241TIP3 H170346 9.743 1.002 8.214 -0.6125 -0.1768 0.1972 5241TIP3 H270347 9.741 1.029 8.066 -1.5816 1.4889 0.4914 5242TIP3 OH270348 5.064 6.852 11.727 -0.4461 -0.6056 -0.2949 5242TIP3 H170349 4.974 6.880 11.707 -1.4024 -2.8754 0.5096 5242TIP3 H270350 5.055 6.763 11.759 2.1479 -0.9542 -0.3102 5243TIP3 OH270351 6.702 6.829 9.727 -0.2548 -0.1563 0.2869 5243TIP3 H170352 6.611 6.803 9.734 0.0100 -0.7518 1.7373 5243TIP3 H270353 6.751 6.747 9.723 0.2519 0.1530 -0.1251 5244TIP3 OH270354 4.916 4.547 12.887 -0.8584 -0.1057 0.1088 5244TIP3 H170355 4.955 4.523 12.803 -0.5361 -1.0988 0.5225 5244TIP3 H270356 4.850 4.479 12.903 -1.4455 0.5041 0.3027 5245TIP3 OH270357 7.682 2.805 8.708 -0.1019 -0.1600 0.2513 5245TIP3 H170358 7.740 2.832 8.779 0.0813 -0.5316 0.2461 5245TIP3 H270359 7.639 2.886 8.679 0.3702 0.1034 0.2883 5246TIP3 OH270360 0.499 9.984 7.051 0.0035 0.0242 0.2428 5246TIP3 H170361 0.482 9.973 7.144 -1.1614 -2.6655 -0.1979 5246TIP3 H270362 0.412 9.994 7.011 0.2882 -1.2113 -0.7623 5247TIP3 OH270363 7.627 2.306 10.129 0.4120 -0.0195 1.2341 5247TIP3 H170364 7.561 2.307 10.198 -0.1505 -0.7742 0.7319 5247TIP3 H270365 7.709 2.323 10.174 0.1026 -0.8399 2.1420 5248TIP3 OH270366 5.992 6.439 10.738 -0.3920 -0.1226 -0.4689 5248TIP3 H170367 5.916 6.388 10.709 0.9978 -2.7008 0.0932 5248TIP3 H270368 5.985 6.440 10.834 -0.9122 1.6657 -0.5024 5249TIP3 OH270369 7.084 8.055 11.262 -0.1440 -0.1127 0.7195 5249TIP3 H170370 7.147 8.115 11.222 -0.0011 -0.3787 0.5443 5249TIP3 H270371 7.126 8.027 11.343 -0.3322 0.2419 0.9445 5250TIP3 OH270372 1.408 10.258 14.501 -0.1042 0.3531 -0.1774 5250TIP3 H170373 1.460 10.179 14.491 0.3008 0.5635 0.2410 5250TIP3 H270374 1.471 10.330 14.498 -0.0930 0.5209 2.1809 5251TIP3 OH270375 5.941 5.855 9.471 -0.3096 0.3817 0.0268 5251TIP3 H170376 5.960 5.823 9.383 2.2252 0.6641 0.3858 5251TIP3 H270377 5.854 5.894 9.465 -0.6233 -0.5112 -2.0750 5252TIP3 OH270378 10.622 5.312 8.440 0.6258 -0.2428 -0.3773 5252TIP3 H170379 10.607 5.274 8.354 0.0475 2.1750 -1.4219 5252TIP3 H270380 10.537 5.348 8.467 0.7446 -1.1051 1.3114 5253TIP3 OH270381 10.260 10.212 10.058 -0.4997 0.4143 0.3286 5253TIP3 H170382 10.212 10.291 10.032 0.3376 0.7128 -0.3487 5253TIP3 H270383 10.221 10.187 10.142 -1.3813 1.0278 0.1176 5254TIP3 OH270384 11.253 7.980 8.651 -0.2632 -0.2158 0.2248 5254TIP3 H170385 11.251 8.048 8.718 -0.2492 0.3266 -0.3175 5254TIP3 H270386 11.285 7.902 8.697 0.6757 0.3968 0.6350 5255TIP3 OH270387 4.829 7.576 11.497 0.2118 0.1875 0.4469 5255TIP3 H170388 4.830 7.617 11.584 -2.6884 -0.1153 0.6971 5255TIP3 H270389 4.874 7.493 11.510 -3.2620 -1.5711 2.7085 5256TIP3 OH270390 4.569 11.319 8.815 -0.1865 -0.4958 0.1040 5256TIP3 H170391 4.504 11.304 8.746 1.8943 -3.1209 -1.4695 5256TIP3 H270392 4.555 11.247 8.877 -0.7766 0.7511 1.4921 5257TIP3 OH270393 1.966 8.452 9.743 -0.2910 -0.5799 0.4433 5257TIP3 H170394 2.010 8.529 9.706 -1.5674 0.5508 1.1913 5257TIP3 H270395 2.024 8.422 9.813 -1.1067 1.5472 2.1455 5258TIP3 OH270396 6.176 1.338 11.411 0.2493 0.0819 -0.1756 5258TIP3 H170397 6.242 1.408 11.410 0.8971 -0.5032 0.5642 5258TIP3 H270398 6.098 1.379 11.375 0.8789 0.9308 -0.6215 5259TIP3 OH270399 3.907 6.379 13.506 0.4410 0.2887 -0.0230 5259TIP3 H170400 3.931 6.423 13.424 -2.4110 0.1549 -1.0210 5259TIP3 H270401 3.955 6.296 13.502 0.3267 0.2615 -1.6185 5260TIP3 OH270402 0.221 7.556 9.093 0.6830 -0.3235 -0.0733 5260TIP3 H170403 0.247 7.646 9.073 1.1306 -0.4919 -0.2891 5260TIP3 H270404 0.128 7.560 9.111 0.4316 -0.0097 -1.3586 5261TIP3 OH270405 0.167 10.372 8.193 0.0086 -0.1152 0.0150 5261TIP3 H170406 0.081 10.378 8.151 -0.1327 -0.2439 0.2825 5261TIP3 H270407 0.148 10.362 8.286 0.2574 -1.7183 -0.0690 5262TIP3 OH270408 1.858 4.019 12.423 -0.6052 -0.1793 0.4915 5262TIP3 H170409 1.878 3.927 12.406 -1.1152 -0.2257 0.1420 5262TIP3 H270410 1.857 4.026 12.518 -2.5558 -0.9820 0.5740 5263TIP3 OH270411 1.947 2.734 9.247 0.1481 0.0770 0.0221 5263TIP3 H170412 1.883 2.674 9.208 -0.8320 0.1560 1.4041 5263TIP3 H270413 1.898 2.814 9.264 1.0340 0.7109 -0.3235 5264TIP3 OH270414 7.626 8.438 13.632 -0.3248 -0.0957 0.1162 5264TIP3 H170415 7.574 8.472 13.560 -0.9333 -0.9541 0.1258 5264TIP3 H270416 7.696 8.502 13.645 0.2819 -0.3163 -1.7681 5265TIP3 OH270417 4.669 5.381 8.885 0.5195 0.1573 -0.2872 5265TIP3 H170418 4.668 5.462 8.834 0.7631 -1.1145 -2.4328 5265TIP3 H270419 4.753 5.341 8.864 0.1472 -0.9462 0.2589 5266TIP3 OH270420 10.250 7.139 11.195 0.1441 0.2837 0.6218 5266TIP3 H170421 10.319 7.094 11.244 -0.3571 -0.5677 0.5656 5266TIP3 H270422 10.183 7.071 11.180 0.1527 0.5999 -0.9708 5267TIP3 OH270423 2.397 11.445 8.505 -0.7760 -0.7419 0.0772 5267TIP3 H170424 2.442 11.466 8.586 -0.8358 0.6646 -0.2279 5267TIP3 H270425 2.440 11.499 8.438 -2.3492 0.0272 -0.3601 5268TIP3 OH270426 10.896 5.250 8.540 0.0932 0.2380 -0.2153 5268TIP3 H170427 10.801 5.263 8.533 0.1063 1.3263 1.1693 5268TIP3 H270428 10.906 5.192 8.616 0.5322 -0.1446 -0.5602 5269TIP3 OH270429 3.242 1.077 9.268 0.2409 -0.6323 0.3686 5269TIP3 H170430 3.214 1.153 9.217 0.8079 0.3811 1.4817 5269TIP3 H270431 3.319 1.109 9.317 0.0281 -1.6855 1.4355 5270TIP3 OH270432 10.607 0.953 14.350 -0.5151 0.0674 -0.3874 5270TIP3 H170433 10.633 0.912 14.268 -1.0003 0.5106 -0.7759 5270TIP3 H270434 10.516 0.926 14.362 -0.4041 -0.1010 0.0692 5271TIP3 OH270435 6.695 5.926 9.929 -0.0745 -0.5644 0.2916 5271TIP3 H170436 6.663 6.013 9.907 0.9335 -0.6741 -1.8686 5271TIP3 H270437 6.711 5.929 10.024 -1.0541 1.2191 0.4424 5272TIP3 OH270438 1.463 4.298 13.920 0.4976 -0.2061 0.1301 5272TIP3 H170439 1.523 4.238 13.876 0.4284 -0.0560 -0.1712 5272TIP3 H270440 1.510 4.328 13.997 2.4893 3.1163 -2.1461 5273TIP3 OH270441 0.362 8.904 8.627 -0.7098 -0.1457 -0.6158 5273TIP3 H170442 0.384 8.843 8.556 -0.1152 -2.4700 1.4021 5273TIP3 H270443 0.272 8.882 8.649 -0.1474 -1.1830 0.8464 5274TIP3 OH270444 6.375 5.525 11.130 -0.5847 -0.5881 0.2573 5274TIP3 H170445 6.306 5.473 11.171 -1.6577 -0.0777 -0.8347 5274TIP3 H270446 6.369 5.610 11.173 0.8108 -1.1405 1.6567 5275TIP3 OH270447 6.361 2.427 14.160 -0.1757 0.5376 -0.0509 5275TIP3 H170448 6.387 2.354 14.104 0.6642 -2.5851 3.8896 5275TIP3 H270449 6.427 2.494 14.144 3.7227 -2.5727 1.1861 5276TIP3 OH270450 2.938 4.487 8.396 -0.7025 0.0844 0.2342 5276TIP3 H170451 2.912 4.398 8.422 0.7533 -0.5796 -0.4561 5276TIP3 H270452 2.994 4.474 8.320 0.9658 1.4608 1.1570 5277TIP3 OH270453 9.894 8.597 13.917 0.7650 -0.1927 -0.1347 5277TIP3 H170454 9.928 8.564 14.000 -2.0006 -1.1056 0.7491 5277TIP3 H270455 9.861 8.684 13.938 4.0582 1.5808 -1.4523 5278TIP3 OH270456 1.718 3.471 7.762 -0.1976 0.2925 -0.3231 5278TIP3 H170457 1.639 3.470 7.709 0.6458 -1.1186 -1.6244 5278TIP3 H270458 1.760 3.554 7.742 0.1045 -0.2204 -1.8856 5279TIP3 OH270459 1.364 10.757 10.637 0.2558 0.1734 0.1825 5279TIP3 H170460 1.427 10.828 10.628 0.9070 -0.2515 1.1810 5279TIP3 H270461 1.418 10.679 10.650 -0.4687 -0.3644 0.0516 5280TIP3 OH270462 8.970 11.346 9.222 -0.6839 0.6818 0.0976 5280TIP3 H170463 8.995 11.404 9.294 -0.6529 -1.7325 2.1688 5280TIP3 H270464 8.995 11.394 9.143 2.8322 1.9185 1.7644 5281TIP3 OH270465 0.933 10.928 8.186 -0.5392 -0.3324 -0.4601 5281TIP3 H170466 0.938 11.012 8.141 0.3695 -0.5289 -0.7532 5281TIP3 H270467 0.840 10.907 8.188 -0.7002 0.2768 -1.1431 5282TIP3 OH270468 4.135 6.014 11.645 -0.2724 0.1607 -0.1586 5282TIP3 H170469 4.151 6.069 11.568 -0.8778 0.7027 0.0997 5282TIP3 H270470 4.042 5.994 11.641 -0.0850 -0.7538 -0.1776 5283TIP3 OH270471 5.483 9.211 11.027 -0.8204 -0.2621 0.4779 5283TIP3 H170472 5.537 9.203 10.948 0.3063 0.2730 1.1590 5283TIP3 H270473 5.394 9.192 10.998 0.0121 -3.8909 -0.2197 5284TIP3 OH270474 9.671 3.373 14.101 -0.3254 -0.3212 0.1271 5284TIP3 H170475 9.746 3.319 14.125 -0.6300 -0.9382 -0.2702 5284TIP3 H270476 9.626 3.390 14.184 -0.7786 -1.5321 0.1521 5285TIP3 OH270477 6.654 4.830 10.630 -0.1433 -0.1737 0.1832 5285TIP3 H170478 6.563 4.831 10.661 -0.3681 0.3646 -0.4696 5285TIP3 H270479 6.650 4.869 10.543 1.1194 2.4865 1.2271 5286TIP3 OH270480 10.469 10.696 12.838 -0.4978 -0.1966 -0.0120 5286TIP3 H170481 10.545 10.677 12.892 -0.2215 0.0361 -0.3199 5286TIP3 H270482 10.481 10.642 12.760 0.3425 1.3088 -0.9392 5287TIP3 OH270483 6.130 8.239 10.305 -0.2156 -0.0830 0.4208 5287TIP3 H170484 6.220 8.222 10.330 -0.0259 -0.2902 -0.3696 5287TIP3 H270485 6.109 8.169 10.242 -0.3181 1.0149 -0.8049 5288TIP3 OH270486 3.236 10.975 9.334 0.0192 -0.1287 -0.5294 5288TIP3 H170487 3.284 10.955 9.414 0.2872 -2.0240 -1.0893 5288TIP3 H270488 3.293 10.943 9.264 -0.3341 1.2218 -1.4692 5289TIP3 OH270489 7.171 5.732 9.619 0.0649 1.0689 -0.8924 5289TIP3 H170490 7.136 5.728 9.530 1.1180 -0.6276 -1.2851 5289TIP3 H270491 7.251 5.784 9.611 0.9295 -0.2552 -1.2725 5290TIP3 OH270492 8.143 3.670 7.502 -0.0175 0.3232 0.6025 5290TIP3 H170493 8.184 3.586 7.485 -0.2367 0.2416 0.4672 5290TIP3 H270494 8.109 3.698 7.417 -1.8679 -0.4761 1.0247 5291TIP3 OH270495 11.120 2.981 10.683 0.5083 -0.2626 0.2048 5291TIP3 H170496 11.054 3.039 10.644 0.6254 0.1796 0.6541 5291TIP3 H270497 11.083 2.894 10.675 -0.4299 0.0456 1.0311 5292TIP3 OH270498 1.913 6.178 9.191 -0.4128 0.3821 -0.0483 5292TIP3 H170499 1.929 6.088 9.221 -0.1562 1.1084 2.1619 5292TIP3 H270500 1.996 6.204 9.151 -0.6718 -0.5145 -1.2553 5293TIP3 OH270501 8.452 2.544 10.850 -0.3332 0.3800 0.1552 5293TIP3 H170502 8.401 2.464 10.842 -0.9498 0.8929 -1.3722 5293TIP3 H270503 8.418 2.601 10.781 -0.7518 2.4211 1.9172 5294TIP3 OH270504 2.714 7.243 11.197 -0.5687 0.1205 0.0032 5294TIP3 H170505 2.734 7.333 11.222 -1.6854 0.2303 0.5748 5294TIP3 H270506 2.782 7.219 11.134 2.0179 0.0934 2.5660 5295TIP3 OH270507 7.788 5.840 5.894 -0.5440 0.4568 -0.0088 5295TIP3 H170508 7.744 5.898 5.957 -0.7742 0.5334 -0.2378 5295TIP3 H270509 7.751 5.754 5.913 -0.8975 0.5423 -0.2873 5296TIP3 OH270510 6.717 5.273 12.664 -0.6475 0.0158 -0.3397 5296TIP3 H170511 6.712 5.339 12.595 -0.6686 1.5127 1.0406 5296TIP3 H270512 6.795 5.221 12.642 -0.0318 1.1449 -0.8965 5297TIP3 OH270513 2.458 2.471 11.927 0.3209 0.5423 0.0061 5297TIP3 H170514 2.378 2.467 11.979 -0.5605 0.8431 -1.2797 5297TIP3 H270515 2.453 2.556 11.882 2.4730 1.6107 1.5809 5298TIP3 OH270516 11.034 10.474 7.784 0.8646 -0.0488 0.7965 5298TIP3 H170517 11.061 10.546 7.841 2.5009 -0.4926 0.6398 5298TIP3 H270518 11.088 10.483 7.706 -0.9734 0.2419 -0.5057 5299TIP3 OH270519 10.121 3.110 12.126 -0.2361 0.8140 0.3400 5299TIP3 H170520 10.070 3.131 12.204 -0.3213 -0.2178 0.5795 5299TIP3 H270521 10.059 3.065 12.069 0.2329 0.1301 0.3608 5300TIP3 OH270522 2.459 1.461 12.894 -0.0218 -0.1929 0.4665 5300TIP3 H170523 2.465 1.408 12.814 1.4187 1.0532 -0.2958 5300TIP3 H270524 2.415 1.404 12.957 -3.4604 -0.4222 -1.8583 5301TIP3 OH270525 3.412 10.632 10.332 -0.7886 0.0103 -0.0997 5301TIP3 H170526 3.439 10.543 10.355 0.8323 0.2488 -0.9867 5301TIP3 H270527 3.424 10.638 10.238 0.3171 1.5367 0.0981 5302TIP3 OH270528 10.610 4.300 8.238 -0.5458 -0.6048 0.0364 5302TIP3 H170529 10.661 4.240 8.184 -2.7417 -2.2566 -0.2918 5302TIP3 H270530 10.589 4.373 8.180 -1.9292 -1.8360 -1.0748 5303TIP3 OH270531 2.756 9.448 8.385 -0.5303 -0.4770 0.4307 5303TIP3 H170532 2.694 9.391 8.431 -1.1544 -0.2268 -0.0867 5303TIP3 H270533 2.766 9.524 8.442 -1.7614 0.1062 -0.0991 5304TIP3 OH270534 7.682 11.540 12.623 -0.0080 -0.3358 -0.3564 5304TIP3 H170535 7.689 11.515 12.531 0.0356 -0.9641 -0.1875 5304TIP3 H270536 7.614 11.482 12.658 -1.4649 1.2230 -0.4361 5305TIP3 OH270537 0.827 9.876 13.010 0.3178 0.0750 0.5148 5305TIP3 H170538 0.779 9.959 13.013 -1.2810 -0.8297 0.8907 5305TIP3 H270539 0.775 9.816 13.063 1.6830 -1.0737 0.6225 5306TIP3 OH270540 7.194 8.285 11.526 -0.1711 -0.2375 0.0336 5306TIP3 H170541 7.189 8.357 11.464 -2.8511 0.0289 0.4554 5306TIP3 H270542 7.164 8.322 11.609 1.1726 -1.1428 0.9644 5307TIP3 OH270543 9.668 3.320 11.790 0.2001 0.3792 0.1821 5307TIP3 H170544 9.610 3.350 11.859 -0.3653 -1.3563 0.5140 5307TIP3 H270545 9.720 3.397 11.766 -0.5039 1.3269 1.6094 5308TIP3 OH270546 5.204 6.729 13.216 0.1048 -0.3231 0.3114 5308TIP3 H170547 5.253 6.767 13.143 -0.4389 0.6244 0.4261 5308TIP3 H270548 5.232 6.638 13.219 0.0570 -0.4007 -1.1412 5309TIP3 OH270549 10.093 8.517 8.778 -0.3997 0.1898 -0.5116 5309TIP3 H170550 10.178 8.489 8.742 -0.5005 -1.8799 0.7184 5309TIP3 H270551 10.116 8.577 8.849 -0.0058 0.3192 -0.7419 5310TIP3 OH270552 4.492 11.566 9.945 0.4545 0.3605 0.1505 5310TIP3 H170553 4.551 11.554 10.019 0.2316 1.5680 0.5451 5310TIP3 H270554 4.405 11.567 9.984 0.3091 0.6655 -0.1771 5311TIP3 OH270555 8.515 8.527 8.103 -0.2173 -0.6982 0.3873 5311TIP3 H170556 8.577 8.547 8.173 1.1861 -0.4266 -0.8853 5311TIP3 H270557 8.446 8.594 8.111 0.3538 -0.1781 0.9956 5312TIP3 OH270558 9.498 6.189 8.133 -0.0999 -0.1616 -0.3920 5312TIP3 H170559 9.479 6.144 8.215 0.1995 -3.7587 -2.1163 5312TIP3 H270560 9.417 6.236 8.112 -0.3504 0.3954 1.6062 5313TIP3 OH270561 0.153 4.801 12.338 -0.2374 0.9772 0.1788 5313TIP3 H170562 0.124 4.863 12.405 -1.3988 1.1949 -0.4876 5313TIP3 H270563 0.137 4.715 12.376 0.6666 1.0690 0.8076 5314TIP3 OH270564 10.510 4.737 11.985 -0.0198 -0.1618 0.5453 5314TIP3 H170565 10.598 4.735 12.022 -0.1807 -0.3590 0.9291 5314TIP3 H270566 10.475 4.649 12.002 -0.3285 -0.0498 0.5011 5315TIP3 OH270567 11.508 4.500 13.910 -0.0942 0.0934 0.3183 5315TIP3 H170568 11.535 4.482 14.001 -1.2604 0.1514 0.6955 5315TIP3 H270569 11.424 4.454 13.901 -0.1051 0.2894 -0.6662 5316TIP3 OH270570 6.321 10.181 9.734 0.3787 0.0303 0.2754 5316TIP3 H170571 6.359 10.100 9.768 0.9940 -0.0957 -0.6356 5316TIP3 H270572 6.386 10.212 9.670 1.0082 2.1748 1.8249 5317TIP3 OH270573 2.877 4.205 14.224 0.0631 -0.1506 -0.3948 5317TIP3 H170574 2.802 4.161 14.184 -0.7304 -0.3744 1.2602 5317TIP3 H270575 2.921 4.136 14.273 1.4895 -0.0548 -1.4833 5318TIP3 OH270576 8.354 3.394 10.577 -0.5433 -0.0527 0.1875 5318TIP3 H170577 8.344 3.345 10.496 0.3491 0.5219 -0.2879 5318TIP3 H270578 8.329 3.484 10.554 2.4303 0.7552 -0.2505 5319TIP3 OH270579 1.595 3.732 9.515 -0.2487 -0.2239 -0.6501 5319TIP3 H170580 1.589 3.752 9.422 2.3978 1.0607 -0.6261 5319TIP3 H270581 1.604 3.817 9.557 0.8981 -0.8990 0.5432 5320TIP3 OH270582 0.142 0.847 9.308 -0.0090 0.2088 -0.2349 5320TIP3 H170583 0.120 0.899 9.386 -2.1076 1.4777 -1.5732 5320TIP3 H270584 0.178 0.911 9.247 -2.5707 0.2347 -1.8911 5321TIP3 OH270585 1.180 5.012 8.603 -0.1963 -0.4335 -0.7510 5321TIP3 H170586 1.185 5.097 8.559 1.5447 -0.1883 -0.1395 5321TIP3 H270587 1.088 5.003 8.628 -0.1060 2.2185 0.9272 5322TIP3 OH270588 5.693 4.289 10.876 0.3021 -0.0831 0.0845 5322TIP3 H170589 5.675 4.282 10.782 -0.0152 0.0855 0.1307 5322TIP3 H270590 5.784 4.321 10.880 0.0843 0.5954 -0.1794 5323TIP3 OH270591 10.080 6.138 7.483 -0.3019 -0.3749 -0.3505 5323TIP3 H170592 9.990 6.161 7.504 0.2052 0.9177 0.5758 5323TIP3 H270593 10.097 6.057 7.530 0.1068 1.2777 2.5860 5324TIP3 OH270594 0.297 3.300 8.194 0.8877 0.4741 0.1291 5324TIP3 H170595 0.358 3.290 8.121 0.2775 2.3151 -0.6906 5324TIP3 H270596 0.352 3.329 8.267 1.3100 -0.0992 0.0481 5325TIP3 OH270597 8.802 7.815 8.775 0.0330 0.0537 -0.3957 5325TIP3 H170598 8.821 7.722 8.792 -1.5034 -0.1841 0.2106 5325TIP3 H270599 8.765 7.847 8.857 -2.2907 0.3735 -1.4832 5326TIP3 OH270600 9.321 1.364 13.634 0.8190 -0.3857 0.3111 5326TIP3 H170601 9.229 1.390 13.647 0.0815 -3.1766 1.5390 5326TIP3 H270602 9.356 1.356 13.723 1.2669 -2.2653 0.0134 5327TIP3 OH270603 8.432 6.737 8.772 -0.0276 -0.5271 -0.6525 5327TIP3 H170604 8.485 6.816 8.779 -0.3051 -0.5040 3.3145 5327TIP3 H270605 8.494 6.665 8.780 0.0665 -0.8051 -3.0006 5328TIP3 OH270606 6.044 8.294 12.695 0.3451 -0.1315 0.0472 5328TIP3 H170607 6.043 8.386 12.666 -0.3817 -0.3129 -0.5581 5328TIP3 H270608 6.099 8.250 12.631 -0.9263 -0.4591 -0.8739 5329TIP3 OH270609 9.002 10.639 11.351 0.8650 -0.0880 -0.0055 5329TIP3 H170610 8.941 10.704 11.388 0.8717 0.7467 -1.3880 5329TIP3 H270611 9.071 10.631 11.417 -0.1100 -0.1436 1.0460 5330TIP3 OH270612 3.026 3.093 9.182 0.1726 -0.3574 -0.2485 5330TIP3 H170613 2.974 3.108 9.261 2.1910 -0.4625 1.1800 5330TIP3 H270614 3.095 3.032 9.209 -0.1920 -1.9596 -2.6256 5331TIP3 OH270615 9.017 10.534 9.011 -0.3128 0.3071 -0.2003 5331TIP3 H170616 8.964 10.569 8.939 -0.0228 -0.9668 -1.0652 5331TIP3 H270617 9.103 10.574 8.997 -0.0333 -0.5675 -1.0717 5332TIP3 OH270618 0.237 2.852 9.393 0.1878 0.0242 0.4243 5332TIP3 H170619 0.305 2.843 9.460 -0.6659 0.0514 1.3240 5332TIP3 H270620 0.208 2.943 9.400 -0.1430 -0.0668 0.2627 5333TIP3 OH270621 1.610 0.782 7.958 -0.6072 0.2070 0.3120 5333TIP3 H170622 1.622 0.719 8.029 -1.0972 0.5950 0.7445 5333TIP3 H270623 1.607 0.728 7.879 1.1292 -0.1307 0.4417 5334TIP3 OH270624 9.822 0.608 11.894 0.3669 -0.4544 0.1134 5334TIP3 H170625 9.883 0.657 11.948 1.8625 -1.4105 -0.6563 5334TIP3 H270626 9.762 0.566 11.956 1.4808 -0.7931 0.9771 5335TIP3 OH270627 8.711 8.196 15.106 -0.4677 -0.0790 0.4335 5335TIP3 H170628 8.653 8.260 15.148 0.1600 1.3279 -0.7535 5335TIP3 H270629 8.754 8.152 15.179 -2.7007 -0.9202 1.3425 5336TIP3 OH270630 7.151 4.021 8.397 -0.0581 0.1852 0.9044 5336TIP3 H170631 7.125 3.942 8.350 1.2945 0.1393 0.1840 5336TIP3 H270632 7.109 4.014 8.483 -1.4114 -0.4250 0.2084 5337TIP3 OH270633 11.369 6.684 11.529 -0.5251 0.0424 -0.0956 5337TIP3 H170634 11.440 6.705 11.467 -0.2730 1.1810 0.5473 5337TIP3 H270635 11.289 6.708 11.482 -0.4858 -1.0288 -0.7386 5338TIP3 OH270636 7.276 5.860 11.085 0.5447 -0.3839 -0.4386 5338TIP3 H170637 7.234 5.910 11.155 0.4330 0.7203 -1.2737 5338TIP3 H270638 7.246 5.902 11.004 2.7258 0.0542 -1.0864 5339TIP3 OH270639 1.581 8.856 9.822 0.1520 0.1593 1.0205 5339TIP3 H170640 1.644 8.816 9.882 0.9250 -0.1804 0.0085 5339TIP3 H270641 1.623 8.937 9.793 0.4476 -0.4275 -0.2208 5340TIP3 OH270642 4.511 4.554 8.878 0.0511 0.0656 0.7037 5340TIP3 H170643 4.425 4.557 8.919 0.6125 -0.0407 1.9195 5340TIP3 H270644 4.493 4.543 8.785 -1.2910 2.2024 0.6591 5341TIP3 OH270645 10.012 0.660 12.106 0.1611 -0.5294 -0.4414 5341TIP3 H170646 10.102 0.692 12.094 0.1909 0.2467 1.4407 5341TIP3 H270647 10.021 0.587 12.168 -0.6504 0.8739 1.4271 5342TIP3 OH270648 1.381 11.514 9.122 0.0645 -0.0883 -0.0357 5342TIP3 H170649 1.431 11.476 9.194 -0.7721 -0.7181 0.2374 5342TIP3 H270650 1.308 11.559 9.165 0.1658 0.4671 -0.4408 5343TIP3 OH270651 7.390 9.359 8.523 -0.2640 0.3474 -0.1329 5343TIP3 H170652 7.376 9.427 8.589 -2.0134 -0.6430 0.5817 5343TIP3 H270653 7.433 9.288 8.571 2.2261 1.1350 -1.0341 5344TIP3 OH270654 3.555 0.205 10.550 0.1365 -0.5337 -0.3639 5344TIP3 H170655 3.543 0.177 10.460 -0.1140 -0.4681 -0.3530 5344TIP3 H270656 3.483 0.266 10.566 -0.0824 -0.8817 0.0174 5345TIP3 OH270657 11.373 1.192 12.204 0.7927 -0.4114 -0.1700 5345TIP3 H170658 11.410 1.269 12.246 -0.4844 0.3815 -0.4457 5345TIP3 H270659 11.334 1.225 12.123 -0.9469 -1.1005 0.3478 5346TIP3 OH270660 1.458 4.843 8.049 -0.3802 0.5661 -0.0587 5346TIP3 H170661 1.527 4.839 8.115 0.7410 0.7998 -1.1662 5346TIP3 H270662 1.392 4.901 8.086 -0.8070 -1.0042 1.7487 5347TIP3 OH270663 2.064 3.374 9.953 0.3031 -0.1456 -0.5555 5347TIP3 H170664 2.024 3.314 10.017 0.1347 -0.3992 -0.8955 5347TIP3 H270665 1.993 3.398 9.894 0.8755 -1.5238 -1.8686 5348TIP3 OH270666 1.980 3.017 11.790 0.0018 -0.3154 0.2684 5348TIP3 H170667 1.915 2.946 11.790 -0.5541 0.1543 -0.9969 5348TIP3 H270668 2.021 3.011 11.703 0.8902 0.0880 0.6478 5349TIP3 OH270669 8.248 7.488 14.798 -0.1077 -0.0343 -0.4175 5349TIP3 H170670 8.181 7.551 14.824 -0.9006 -1.3510 0.9311 5349TIP3 H270671 8.212 7.444 14.722 0.4036 1.0373 -1.2973 5350TIP3 OH270672 11.085 11.019 8.199 -0.0737 -0.5735 -0.1113 5350TIP3 H170673 11.039 11.093 8.237 1.2304 0.0536 0.3204 5350TIP3 H270674 11.178 11.037 8.216 0.4477 -1.1123 -2.1395 5351TIP3 OH270675 5.442 8.982 12.127 1.2387 -0.1902 -0.2054 5351TIP3 H170676 5.507 9.051 12.113 0.6012 0.1471 -1.7954 5351TIP3 H270677 5.392 8.979 12.045 -0.5613 -0.6300 0.8338 5352TIP3 OH270678 6.001 1.690 8.030 -0.3097 -0.1136 -0.6726 5352TIP3 H170679 6.057 1.662 8.103 -0.3323 -0.6395 -0.8561 5352TIP3 H270680 6.054 1.753 7.982 -0.3912 0.4388 -0.0513 5353TIP3 OH270681 1.361 5.070 7.447 -0.4903 -0.0311 0.1070 5353TIP3 H170682 1.339 5.120 7.525 0.6021 -0.2414 0.5596 5353TIP3 H270683 1.278 5.065 7.398 -1.1432 0.2482 1.1516 5354TIP3 OH270684 2.469 9.288 11.359 -0.2058 -0.2851 -0.1239 5354TIP3 H170685 2.444 9.296 11.451 -0.6390 -0.9256 -0.1818 5354TIP3 H270686 2.405 9.228 11.322 -0.4792 0.5418 -1.0216 5355TIP3 OH270687 1.701 8.519 12.780 0.4960 -0.2622 -0.1854 5355TIP3 H170688 1.674 8.438 12.823 -1.3816 1.7326 2.7871 5355TIP3 H270689 1.772 8.552 12.836 -1.4128 1.9682 1.1273 5356TIP3 OH270690 5.014 6.105 13.653 -0.6764 1.0584 -0.0667 5356TIP3 H170691 5.054 6.072 13.572 0.0822 2.1467 -0.1477 5356TIP3 H270692 4.950 6.038 13.677 1.2876 -0.8490 0.1631 5357TIP3 OH270693 6.962 4.919 10.034 0.4380 0.5475 -0.0124 5357TIP3 H170694 6.989 4.998 10.081 1.5494 1.0441 -1.4202 5357TIP3 H270695 7.023 4.913 9.961 0.7757 -1.9699 0.4015 5358TIP3 OH270696 9.153 9.535 10.449 -0.2179 -0.1021 -0.3805 5358TIP3 H170697 9.131 9.608 10.391 1.5204 1.7057 1.1262 5358TIP3 H270698 9.089 9.541 10.520 1.5904 1.8404 1.2203 5359TIP3 OH270699 4.786 5.374 9.289 0.0452 -0.2175 0.4129 5359TIP3 H170700 4.835 5.390 9.369 0.4226 -0.5843 0.2610 5359TIP3 H270701 4.735 5.453 9.275 1.7163 0.7833 -0.2265 5360TIP3 OH270702 0.987 2.420 8.487 -0.2127 -0.1282 0.1118 5360TIP3 H170703 1.017 2.413 8.577 0.0978 -1.7777 -0.0861 5360TIP3 H270704 0.900 2.461 8.493 0.3658 1.0174 1.0155 5361TIP3 OH270705 9.829 7.588 7.511 -0.1952 -0.2638 0.4658 5361TIP3 H170706 9.853 7.680 7.525 0.0733 -0.3868 0.8461 5361TIP3 H270707 9.900 7.553 7.456 -0.2939 -0.2464 0.3262 5362TIP3 OH270708 0.892 3.655 7.922 0.4628 -0.0292 0.1255 5362TIP3 H170709 0.979 3.677 7.888 0.5340 -0.0395 0.2971 5362TIP3 H270710 0.876 3.566 7.892 0.7635 -0.2454 0.5820 5363TIP3 OH270711 1.340 9.233 12.410 -0.1937 0.2049 0.0020 5363TIP3 H170712 1.304 9.232 12.498 0.3782 0.4037 0.2413 5363TIP3 H270713 1.406 9.302 12.411 -1.0940 1.1280 -0.9534 5364TIP3 OH270714 1.511 1.485 11.431 -0.2055 0.1105 0.0889 5364TIP3 H170715 1.564 1.406 11.419 -1.6077 -0.9925 0.8033 5364TIP3 H270716 1.421 1.456 11.417 -0.7699 1.5607 0.5072 5365TIP3 OH270717 2.814 4.632 10.608 0.0038 0.2053 0.1816 5365TIP3 H170718 2.762 4.644 10.528 -1.0987 -0.5647 0.7573 5365TIP3 H270719 2.900 4.605 10.576 0.0315 1.3440 -0.7900 5366TIP3 OH270720 2.779 0.188 13.230 0.0375 0.1560 -0.4750 5366TIP3 H170721 2.863 0.178 13.275 -0.9334 0.3145 1.4836 5366TIP3 H270722 2.716 0.208 13.300 -1.9747 -1.6769 -1.6272 5367TIP3 OH270723 2.517 4.069 10.568 0.0104 -0.3188 0.4202 5367TIP3 H170724 2.531 4.162 10.583 2.6202 0.0804 -3.1625 5367TIP3 H270725 2.527 4.029 10.654 -1.0688 2.6118 2.0601 5368TIP3 OH270726 7.238 8.308 8.912 0.3991 0.0428 -0.3151 5368TIP3 H170727 7.155 8.342 8.880 0.6267 0.8911 -0.0344 5368TIP3 H270728 7.280 8.270 8.835 0.4425 1.0450 -0.8005 5369TIP3 OH270729 7.757 5.223 14.043 -0.1867 0.3295 0.0919 5369TIP3 H170730 7.817 5.165 13.996 -1.9793 -1.4898 -0.0947 5369TIP3 H270731 7.749 5.300 13.986 -1.2748 -1.2407 -1.9966 5370TIP3 OH270732 5.678 10.822 11.155 -0.4000 -0.1805 -0.5861 5370TIP3 H170733 5.723 10.823 11.239 -0.2328 -0.2270 -0.6751 5370TIP3 H270734 5.589 10.794 11.176 -0.2692 -0.5095 -0.4671 5371TIP3 OH270735 9.130 1.962 12.663 0.3987 0.3578 -0.0660 5371TIP3 H170736 9.208 1.908 12.657 0.5006 0.1492 2.1939 5371TIP3 H270737 9.061 1.909 12.623 0.8479 -0.7101 0.5252 5372TIP3 OH270738 3.736 0.614 7.794 -0.0884 0.4409 0.5166 5372TIP3 H170739 3.740 0.594 7.700 0.2902 0.2230 0.5801 5372TIP3 H270740 3.642 0.619 7.813 -0.2315 -1.5376 0.5492 5373TIP3 OH270741 6.515 4.791 11.722 -0.3037 0.3736 -0.1109 5373TIP3 H170742 6.524 4.698 11.743 -3.2090 -0.2259 -1.0129 5373TIP3 H270743 6.576 4.806 11.649 -0.0580 -0.9109 -0.1840 5374TIP3 OH270744 9.928 8.702 10.036 0.5714 0.4182 -0.1283 5374TIP3 H170745 9.878 8.758 10.095 1.1687 2.5475 -1.5367 5374TIP3 H270746 9.943 8.622 10.086 -3.1316 0.1338 0.8146 5375TIP3 OH270747 5.887 1.685 12.526 -0.2807 0.2493 0.0223 5375TIP3 H170748 5.935 1.699 12.607 -2.2405 -0.6578 1.4399 5375TIP3 H270749 5.814 1.747 12.531 -1.0579 -0.6039 -0.4836 5376TIP3 OH270750 2.354 11.318 9.487 0.1630 0.0721 0.0044 5376TIP3 H170751 2.421 11.293 9.550 0.5927 0.2914 -0.3610 5376TIP3 H270752 2.375 11.407 9.462 0.7656 -0.4320 -1.4024 5377TIP3 OH270753 7.579 6.947 11.187 -0.0859 -0.0503 0.3463 5377TIP3 H170754 7.618 7.022 11.233 1.1428 -0.3248 -0.2118 5377TIP3 H270755 7.629 6.940 11.106 -0.3403 -1.3294 0.2793 5378TIP3 OH270756 7.065 3.456 11.032 -0.0992 0.3028 -0.0524 5378TIP3 H170757 7.137 3.510 11.066 0.5836 -0.1590 -0.7263 5378TIP3 H270758 7.035 3.502 10.954 0.1948 -0.0615 -0.3829 5379TIP3 OH270759 2.017 9.943 9.678 0.0970 -0.0598 0.1145 5379TIP3 H170760 1.925 9.947 9.704 0.4253 0.5047 1.2720 5379TIP3 H270761 2.017 9.966 9.585 -0.9469 -0.2747 0.0466 5380TIP3 OH270762 8.733 3.504 14.051 -0.3645 -0.2855 0.7348 5380TIP3 H170763 8.736 3.598 14.033 -4.1000 -0.1758 -0.3168 5380TIP3 H270764 8.694 3.498 14.138 1.4379 -0.9128 1.5300 5381TIP3 OH270765 10.427 4.518 12.540 0.0502 0.5891 0.2137 5381TIP3 H170766 10.499 4.454 12.540 1.2451 1.8823 1.1180 5381TIP3 H270767 10.373 4.493 12.616 -1.2278 -1.1343 -1.1648 5382TIP3 OH270768 6.421 5.672 7.423 -0.1459 0.8730 1.0581 5382TIP3 H170769 6.438 5.601 7.485 -0.0943 -1.0586 -1.0242 5382TIP3 H270770 6.329 5.696 7.439 -0.8313 -1.1584 0.4367 5383TIP3 OH270771 6.694 5.790 12.527 0.1814 0.0407 -0.5176 5383TIP3 H170772 6.780 5.760 12.497 0.0313 -1.0495 0.0779 5383TIP3 H270773 6.676 5.737 12.605 -0.7300 0.7418 -0.2326 5384TIP3 OH270774 3.913 5.826 10.112 0.5745 -0.0446 -0.5194 5384TIP3 H170775 3.839 5.881 10.086 1.3055 0.8495 -0.7843 5384TIP3 H270776 3.884 5.783 10.192 -0.5768 -0.4553 -1.1379 5385TIP3 OH270777 5.835 7.024 11.658 0.5059 0.3601 0.4595 5385TIP3 H170778 5.741 7.007 11.664 0.6897 -0.8752 0.1287 5385TIP3 H270779 5.847 7.062 11.570 -0.0099 3.1344 1.4821 5386TIP3 OH270780 7.265 0.067 12.615 -0.3198 -0.2889 -0.1043 5386TIP3 H170781 7.289 0.032 12.529 0.4490 -1.1338 0.4361 5386TIP3 H270782 7.252 -0.011 12.670 0.0088 0.2546 0.7614 5387TIP3 OH270783 7.869 0.061 10.453 0.5042 0.4610 0.5514 5387TIP3 H170784 7.794 0.113 10.425 1.3777 0.6445 -1.6181 5387TIP3 H270785 7.926 0.124 10.498 0.1570 0.6808 0.6914 5388TIP3 OH270786 0.577 5.287 14.542 -0.3410 -0.2150 0.1248 5388TIP3 H170787 0.491 5.322 14.519 -0.4452 -1.1910 -1.0792 5388TIP3 H270788 0.563 5.241 14.625 -0.9154 -0.1275 0.0793 5389TIP3 OH270789 2.080 4.215 9.310 0.0475 -0.2340 -0.2434 5389TIP3 H170790 2.161 4.209 9.361 1.8931 3.2661 -2.3279 5389TIP3 H270791 2.011 4.225 9.375 1.6113 -0.6361 1.5772 5390TIP3 OH270792 1.510 1.847 9.248 -0.5635 0.1868 -0.1913 5390TIP3 H170793 1.580 1.852 9.314 -0.6998 -0.8002 0.0334 5390TIP3 H270794 1.523 1.763 9.205 -0.3288 0.9139 -1.6147 5391TIP3 OH270795 0.248 7.672 7.870 0.6424 0.0043 -0.1878 5391TIP3 H170796 0.155 7.675 7.894 0.6189 -0.1771 -0.2563 5391TIP3 H270797 0.292 7.645 7.950 0.8534 1.9946 0.4302 5392TIP3 OH270798 3.802 6.706 12.365 -0.0182 0.2318 -0.0489 5392TIP3 H170799 3.788 6.655 12.444 -1.6720 -0.1105 -0.5215 5392TIP3 H270800 3.896 6.701 12.349 -0.0250 -2.0141 0.3565 5393TIP3 OH270801 7.754 8.643 12.870 0.1944 -0.5336 -0.0837 5393TIP3 H170802 7.756 8.571 12.934 -1.8024 0.8260 1.6492 5393TIP3 H270803 7.745 8.599 12.786 0.3240 -2.3680 0.7971 5394TIP3 OH270804 9.973 4.204 14.392 0.2042 -0.5472 -0.1510 5394TIP3 H170805 9.916 4.268 14.350 -0.6053 -1.4594 -0.4844 5394TIP3 H270806 9.913 4.140 14.431 0.9924 -2.0699 -1.3581 5395TIP3 OH270807 4.075 3.948 11.244 0.0503 0.4661 -0.1761 5395TIP3 H170808 4.026 3.934 11.325 0.2262 0.3292 -0.0940 5395TIP3 H270809 4.031 4.023 11.203 -0.6016 -0.0250 -0.3945 5396TIP3 OH270810 11.497 10.048 10.272 0.2792 0.1879 0.1506 5396TIP3 H170811 11.451 9.966 10.253 -1.9614 1.6011 -0.8926 5396TIP3 H270812 11.576 10.043 10.219 -0.0153 -1.1129 -0.2262 5397TIP3 OH270813 4.061 10.121 8.494 0.2203 -0.0775 0.3086 5397TIP3 H170814 3.972 10.155 8.505 0.7142 1.3324 0.2060 5397TIP3 H270815 4.094 10.166 8.417 0.4050 -1.9890 -0.7757 5398TIP3 OH270816 1.232 6.924 11.315 -0.1591 -0.2487 0.0679 5398TIP3 H170817 1.207 6.956 11.228 -2.7653 -0.8497 0.5244 5398TIP3 H270818 1.275 6.840 11.298 0.0513 -0.0074 -0.6723 5399TIP3 OH270819 9.178 10.268 10.695 0.2071 0.1353 -0.2194 5399TIP3 H170820 9.124 10.189 10.683 1.1165 -0.2908 -1.8834 5399TIP3 H270821 9.204 10.266 10.787 0.2288 -1.5367 -0.2338 5400TIP3 OH270822 2.022 0.153 10.280 0.4927 0.1069 -0.9061 5400TIP3 H170823 1.965 0.127 10.208 -1.4778 3.1988 -0.6405 5400TIP3 H270824 2.043 0.244 10.263 2.0775 0.2093 1.1734 5401TIP3 OH270825 10.804 10.431 8.493 0.0685 0.1511 -0.8641 5401TIP3 H170826 10.798 10.391 8.580 -1.3327 -0.1284 -1.0616 5401TIP3 H270827 10.828 10.522 8.511 1.9943 -0.4291 -0.3360 5402TIP3 OH270828 3.750 4.634 11.806 -0.1000 -0.1541 -0.4571 5402TIP3 H170829 3.748 4.570 11.735 0.4498 -0.9828 0.2466 5402TIP3 H270830 3.754 4.719 11.762 -1.0213 -0.5803 -1.4083 5403TIP3 OH270831 1.913 8.342 11.044 -0.3405 0.4544 -0.0217 5403TIP3 H170832 1.880 8.426 11.011 1.1565 0.9899 -0.2291 5403TIP3 H270833 1.986 8.366 11.101 -2.3315 -0.4864 3.1657 5404TIP3 OH270834 8.444 3.678 13.324 0.2395 0.2078 -1.0599 5404TIP3 H170835 8.500 3.720 13.389 -0.4430 -0.7181 0.1731 5404TIP3 H270836 8.474 3.587 13.322 -1.2635 -0.3450 -0.2551 5405TIP3 OH270837 9.706 9.019 8.023 0.1525 0.5366 0.1757 5405TIP3 H170838 9.766 9.045 8.092 -0.3538 2.0199 0.1106 5405TIP3 H270839 9.646 9.094 8.014 -1.2670 -0.5939 -0.2331 5406TIP3 OH270840 1.028 6.442 8.159 -0.0901 0.0469 0.6192 5406TIP3 H170841 1.017 6.348 8.169 -1.0662 -0.1100 -1.2940 5406TIP3 H270842 0.943 6.479 8.183 -0.0779 0.3146 0.2721 5407TIP3 OH270843 5.570 7.249 10.565 0.3734 -0.0251 0.3499 5407TIP3 H170844 5.531 7.326 10.524 0.5378 1.1026 2.1785 5407TIP3 H270845 5.643 7.284 10.617 0.4863 -1.4085 1.1860 5408TIP3 OH270846 0.724 2.536 8.573 -0.0436 0.1075 -0.5843 5408TIP3 H170847 0.708 2.456 8.623 0.3637 -0.7965 -1.8336 5408TIP3 H270848 0.676 2.604 8.620 -0.3220 -0.8453 0.5637 5409TIP3 OH270849 0.193 7.171 9.168 0.0167 0.5736 -0.4892 5409TIP3 H170850 0.240 7.087 9.170 -0.2894 0.4203 0.6899 5409TIP3 H270851 0.141 7.166 9.088 0.9519 0.1751 -1.0974 5410TIP3 OH270852 8.846 2.328 8.853 0.0850 0.0326 0.0887 5410TIP3 H170853 8.818 2.264 8.788 -1.8022 -1.4614 2.2029 5410TIP3 H270854 8.766 2.377 8.875 -0.3369 -1.9542 3.7633 5411TIP3 OH270855 2.133 3.523 14.962 0.3489 -0.0068 0.1583 5411TIP3 H170856 2.223 3.493 14.972 0.5518 0.0256 -1.2481 5411TIP3 H270857 2.140 3.601 14.906 -0.4582 0.6808 0.9769 5412TIP3 OH270858 8.299 10.583 8.651 -0.0266 -0.1827 0.1323 5412TIP3 H170859 8.280 10.587 8.558 0.9395 1.5115 -0.0538 5412TIP3 H270860 8.383 10.538 8.656 -0.1521 -0.4103 0.1964 5413TIP3 OH270861 0.522 1.968 10.777 0.5417 -0.2302 -0.0102 5413TIP3 H170862 0.468 1.904 10.823 0.7401 0.4993 1.2632 5413TIP3 H270863 0.587 1.995 10.841 0.1993 1.5690 -0.3867 5414TIP3 OH270864 0.141 5.998 9.304 0.4284 0.7197 -0.4413 5414TIP3 H170865 0.142 5.984 9.399 -0.8616 -0.9642 -0.6293 5414TIP3 H270866 0.230 5.976 9.276 0.4913 0.0123 0.2561 5415TIP3 OH270867 10.736 2.789 7.537 -0.4662 0.0259 -0.0831 5415TIP3 H170868 10.790 2.835 7.602 -1.5532 1.1074 0.0923 5415TIP3 H270869 10.738 2.698 7.564 -0.3815 0.3653 1.1205 5416TIP3 OH270870 6.575 0.578 9.195 0.4718 -0.5557 -0.2226 5416TIP3 H170871 6.571 0.616 9.282 0.0061 -2.1438 0.4907 5416TIP3 H270872 6.527 0.639 9.139 3.8423 2.4291 -0.2042 5417TIP3 OH270873 7.648 5.261 14.659 0.4554 -0.0947 0.1427 5417TIP3 H170874 7.724 5.210 14.688 -0.5542 -1.1016 1.1232 5417TIP3 H270875 7.684 5.349 14.642 2.1829 -1.0116 -1.3425 5418TIP3 OH270876 8.912 6.528 10.848 0.4729 -0.0450 0.2251 5418TIP3 H170877 8.986 6.582 10.823 -1.4021 3.2479 1.0818 5418TIP3 H270878 8.933 6.498 10.937 1.4566 -0.5169 -0.1632 5419TIP3 OH270879 8.386 2.607 8.753 0.5189 0.6217 0.3448 5419TIP3 H170880 8.319 2.545 8.723 0.5811 1.1979 -1.0662 5419TIP3 H270881 8.407 2.659 8.675 3.4261 -0.2505 0.4618 5420TIP3 OH270882 3.242 5.039 13.105 0.5674 0.3395 0.2981 5420TIP3 H170883 3.205 5.127 13.107 0.5557 0.3532 -0.2262 5420TIP3 H270884 3.327 5.047 13.148 0.3099 0.4795 0.7846 5421TIP3 OH270885 0.774 8.180 13.692 0.3991 -0.5733 0.1626 5421TIP3 H170886 0.698 8.236 13.705 0.6694 -0.2813 0.4977 5421TIP3 H270887 0.822 8.183 13.775 2.0738 1.1993 -0.7731 5422TIP3 OH270888 7.536 7.415 9.124 -0.0886 -0.6350 -0.2049 5422TIP3 H170889 7.575 7.367 9.197 0.6955 0.0389 -0.1565 5422TIP3 H270890 7.490 7.489 9.165 0.8700 0.0951 -0.4048 5423TIP3 OH270891 4.580 0.427 9.573 -0.3053 0.8749 0.0561 5423TIP3 H170892 4.532 0.345 9.571 -2.8243 2.2593 -1.7965 5423TIP3 H270893 4.649 0.416 9.507 -0.5085 0.2148 -0.0502 5424TIP3 OH270894 6.117 9.992 15.098 0.2992 -0.4426 -0.1645 5424TIP3 H170895 6.152 10.077 15.072 0.0888 -0.2499 0.1656 5424TIP3 H270896 6.194 9.939 15.116 0.4417 -0.5888 -1.1938 5425TIP3 OH270897 10.105 3.529 10.078 0.1539 0.4089 -0.2551 5425TIP3 H170898 10.155 3.468 10.132 0.0363 -1.1631 -1.8432 5425TIP3 H270899 10.136 3.615 10.105 3.5720 -0.4460 -0.9863 5426TIP3 OH270900 10.972 8.189 9.335 -0.3622 -0.6217 -0.2250 5426TIP3 H170901 10.901 8.188 9.270 0.5945 1.3583 -1.4040 5426TIP3 H270902 11.049 8.159 9.287 0.0298 -0.7344 0.4557 5427TIP3 OH270903 3.015 4.275 9.205 0.0157 0.9290 -0.1120 5427TIP3 H170904 3.011 4.269 9.110 1.2613 -2.6756 -0.0932 5427TIP3 H270905 3.102 4.241 9.228 -0.9087 -0.0450 2.3477 5428TIP3 OH270906 4.782 0.175 7.793 0.2113 -0.2579 0.1383 5428TIP3 H170907 4.707 0.162 7.851 1.1661 -1.0380 1.2377 5428TIP3 H270908 4.769 0.111 7.723 1.0166 -2.0708 1.5693 5429TIP3 OH270909 6.576 9.939 13.120 -0.5660 -0.3157 -0.3517 5429TIP3 H170910 6.487 9.928 13.087 -0.5136 -2.1658 0.0219 5429TIP3 H270911 6.569 9.922 13.214 -0.1155 1.4538 0.0483 5430TIP3 OH270912 8.550 1.801 13.087 0.0628 -0.3982 -0.5608 5430TIP3 H170913 8.463 1.800 13.046 -0.5336 -2.8380 0.6293 5430TIP3 H270914 8.551 1.883 13.136 -0.9097 0.4530 -1.8680 5431TIP3 OH270915 3.422 0.229 12.071 0.2406 -0.0776 -0.1353 5431TIP3 H170916 3.442 0.136 12.080 -1.9018 -0.5032 0.6581 5431TIP3 H270917 3.406 0.241 11.977 0.1870 -0.5684 -0.1907 5432TIP3 OH270918 4.339 10.616 10.783 0.7229 0.2205 -0.1211 5432TIP3 H170919 4.433 10.619 10.764 0.5707 0.0982 -0.9309 5432TIP3 H270920 4.313 10.708 10.786 0.8635 0.2549 0.1084 5433TIP3 OH270921 5.873 10.712 14.887 0.2952 0.2530 -0.6136 5433TIP3 H170922 5.784 10.746 14.883 0.6242 1.0386 -3.1632 5433TIP3 H270923 5.862 10.617 14.897 -0.8233 0.3513 -0.8114 5434TIP3 OH270924 5.781 9.618 9.546 -0.1690 -0.4885 0.0208 5434TIP3 H170925 5.806 9.683 9.612 -2.7418 -0.5779 1.2048 5434TIP3 H270926 5.748 9.671 9.473 0.5306 -0.4401 -0.2713 5435TIP3 OH270927 10.158 6.971 9.281 0.0361 -0.1436 0.1373 5435TIP3 H170928 10.217 7.027 9.230 0.5755 0.2227 1.1264 5435TIP3 H270929 10.086 7.028 9.306 -0.5552 -0.4904 -0.7400 5436TIP3 OH270930 3.950 4.749 14.513 -1.0557 0.3094 -0.4845 5436TIP3 H170931 3.928 4.674 14.458 0.4333 0.6832 -1.6458 5436TIP3 H270932 4.045 4.745 14.522 -1.2763 -0.1298 2.7118 5437TIP3 OH270933 8.324 8.985 12.195 -0.0885 0.1810 0.1495 5437TIP3 H170934 8.294 8.894 12.192 -2.2043 0.8378 -0.7654 5437TIP3 H270935 8.373 8.992 12.277 -0.3261 -1.6270 0.4921 5438TIP3 OH270936 7.607 8.927 13.954 -0.0398 0.0788 -0.1367 5438TIP3 H170937 7.668 8.984 13.907 -1.6477 0.0024 -2.4840 5438TIP3 H270938 7.655 8.844 13.964 1.5932 1.1698 1.5584 5439TIP3 OH270939 0.492 6.099 12.301 -0.1694 -0.0603 -0.4692 5439TIP3 H170940 0.418 6.051 12.265 -0.2705 1.1922 -2.0811 5439TIP3 H270941 0.459 6.137 12.383 -0.9502 -0.4522 -0.5933 5440TIP3 OH270942 4.477 10.035 14.323 0.4463 0.0829 -0.5103 5440TIP3 H170943 4.386 10.061 14.331 0.0765 -1.0827 -0.7241 5440TIP3 H270944 4.490 10.022 14.229 0.3976 -1.1963 -0.3530 5441TIP3 OH270945 0.221 0.079 13.218 0.2881 -0.0679 0.2647 5441TIP3 H170946 0.247 0.169 13.233 -0.2657 0.2808 -0.7297 5441TIP3 H270947 0.217 0.040 13.305 0.5150 0.8654 0.7065 5442TIP3 OH270948 3.141 3.705 11.166 0.5939 0.5152 -0.4746 5442TIP3 H170949 3.121 3.613 11.151 -0.2631 0.0543 2.7736 5442TIP3 H270950 3.098 3.751 11.093 0.0539 -1.5281 -1.5296 5443TIP3 OH270951 9.207 3.334 13.887 -0.2275 0.3119 -0.6272 5443TIP3 H170952 9.182 3.251 13.927 -0.0628 1.1894 1.4148 5443TIP3 H270953 9.133 3.357 13.831 -1.3521 -0.0735 0.6391 5444TIP3 OH270954 9.468 0.599 9.481 0.7297 0.3365 -0.0722 5444TIP3 H170955 9.498 0.682 9.516 1.5335 1.7931 -3.7500 5444TIP3 H270956 9.376 0.614 9.459 1.2562 0.9068 -2.1483 5445TIP3 OH270957 10.424 3.773 10.515 -0.6138 0.7733 -0.3134 5445TIP3 H170958 10.514 3.743 10.503 -0.3677 1.0564 0.7660 5445TIP3 H270959 10.391 3.784 10.426 -0.0638 -0.7190 -0.7352 5446TIP3 OH270960 4.589 10.256 9.352 0.2751 0.0673 0.2237 5446TIP3 H170961 4.603 10.167 9.385 -2.0925 -0.3539 0.2410 5446TIP3 H270962 4.496 10.273 9.366 0.3215 1.9437 -1.2700 5447TIP3 OH270963 10.886 10.753 11.268 0.6632 0.0348 -0.5024 5447TIP3 H170964 10.865 10.753 11.174 -0.8210 0.8643 -0.1940 5447TIP3 H270965 10.888 10.845 11.293 0.2141 -0.1973 0.4503 5448TIP3 OH270966 2.397 1.359 8.471 0.0837 -0.4982 0.1624 5448TIP3 H170967 2.488 1.387 8.466 0.7025 -2.5707 -1.4329 5448TIP3 H270968 2.369 1.350 8.380 -1.6274 -0.2221 0.6226 5449TIP3 OH270969 3.457 1.411 13.774 -0.3425 -0.5233 -0.2076 5449TIP3 H170970 3.368 1.406 13.740 -0.1101 1.5387 -1.2408 5449TIP3 H270971 3.460 1.342 13.841 -2.7625 -0.5258 0.0056 5450TIP3 OH270972 10.962 2.647 14.548 -0.0634 -0.4966 -0.0501 5450TIP3 H170973 11.042 2.696 14.530 -0.3184 -0.0822 -0.0772 5450TIP3 H270974 10.897 2.683 14.488 -1.1054 1.3667 2.0263 5451TIP3 OH270975 0.786 5.473 8.959 -0.3261 0.3775 -0.1843 5451TIP3 H170976 0.867 5.467 8.909 -0.9740 -0.8919 -1.1429 5451TIP3 H270977 0.720 5.430 8.904 -1.3120 -0.0527 1.2628 5452TIP3 OH270978 6.248 8.283 11.647 -0.6052 -0.5368 0.2290 5452TIP3 H170979 6.171 8.314 11.600 -0.2850 0.0542 0.0763 5452TIP3 H270980 6.214 8.218 11.709 -1.4408 0.6896 1.1179 5453TIP3 OH270981 11.065 11.061 10.488 0.0654 -0.4821 0.2301 5453TIP3 H170982 11.025 11.127 10.544 0.3592 1.5984 -1.8923 5453TIP3 H270983 11.150 11.043 10.529 -0.7284 -0.9228 1.7783 5454TIP3 OH270984 3.984 6.659 8.583 0.5067 0.4123 0.1577 5454TIP3 H170985 4.029 6.653 8.667 -1.5927 1.6667 1.4517 5454TIP3 H270986 3.940 6.575 8.573 0.7405 0.2711 0.3189 5455TIP3 OH270987 11.133 3.145 9.499 -0.3726 0.0052 -0.6291 5455TIP3 H170988 11.164 3.055 9.502 -1.5702 -0.4233 -0.8762 5455TIP3 H270989 11.070 3.147 9.427 0.3378 1.2707 -1.2422 5456TIP3 OH270990 5.700 8.576 8.513 -0.1297 -0.4459 0.2941 5456TIP3 H170991 5.731 8.510 8.574 -0.7193 -0.2613 0.8020 5456TIP3 H270992 5.779 8.609 8.470 0.1643 -1.5080 0.0009 5457TIP3 OH270993 10.479 9.269 9.879 0.0617 -0.5388 0.5728 5457TIP3 H170994 10.533 9.348 9.874 -0.3190 -0.1698 1.8509 5457TIP3 H270995 10.481 9.233 9.791 1.3035 0.1896 0.2783 5458TIP3 OH270996 2.397 1.715 9.658 0.0954 -0.0100 -0.2312 5458TIP3 H170997 2.320 1.759 9.694 -1.4024 -0.4787 -2.6150 5458TIP3 H270998 2.432 1.778 9.595 -0.0597 -0.8707 -1.2056 5459TIP3 OH270999 4.304 3.166 10.999 -0.6928 0.1084 -0.0656 5459TIP3 H171000 4.270 3.093 11.052 -2.4788 1.1774 0.3430 5459TIP3 H271001 4.229 3.223 10.986 0.8262 2.3370 0.3753 5460TIP3 OH271002 8.728 9.039 14.293 0.0780 0.2080 -0.1205 5460TIP3 H171003 8.780 9.010 14.369 -2.7160 -1.2428 1.4045 5460TIP3 H271004 8.751 8.977 14.224 -0.7567 -1.5112 1.0513 5461TIP3 OH271005 2.698 7.577 9.568 0.2083 0.6709 -0.2280 5461TIP3 H171006 2.733 7.494 9.536 1.7495 1.1094 0.2361 5461TIP3 H271007 2.607 7.558 9.589 0.7274 -1.1316 0.6005 5462TIP3 OH271008 5.914 7.926 10.877 -0.1625 -0.3949 0.2996 5462TIP3 H171009 6.002 7.921 10.842 0.4734 1.9753 1.3490 5462TIP3 H271010 5.924 7.907 10.970 -0.5577 0.8404 0.6167 5463TIP3 OH271011 5.277 7.310 8.727 -0.0742 -0.0527 0.2655 5463TIP3 H171012 5.297 7.346 8.813 -0.3383 0.6185 0.0517 5463TIP3 H271013 5.224 7.377 8.684 -0.6509 -0.7397 -0.1108 5464TIP3 OH271014 10.536 8.555 12.164 0.2424 -0.3942 0.5469 5464TIP3 H171015 10.474 8.486 12.137 1.4286 -1.1554 -0.3510 5464TIP3 H271016 10.612 8.542 12.107 -0.1304 2.7370 -0.8777 5465TIP3 OH271017 5.605 0.911 14.431 -0.3359 -0.6689 -0.0767 5465TIP3 H171018 5.698 0.930 14.440 -0.9212 1.9184 1.4815 5465TIP3 H271019 5.562 0.973 14.489 -3.1494 -0.5497 -2.0664 5466TIP3 OH271020 2.638 11.333 10.253 0.2374 0.1428 0.5250 5466TIP3 H171021 2.638 11.266 10.184 0.3930 -0.0682 0.7314 5466TIP3 H271022 2.730 11.354 10.266 0.3227 -0.7942 1.6183 5467TIP3 OH271023 7.415 10.179 8.428 0.2580 0.6141 -0.1606 5467TIP3 H171024 7.433 10.086 8.437 2.0567 1.0661 1.9282 5467TIP3 H271025 7.352 10.185 8.357 -0.5601 -2.2413 0.2092 5468TIP3 OH271026 1.617 4.473 8.411 0.1166 -0.1332 -0.1231 5468TIP3 H171027 1.528 4.502 8.393 0.3283 0.4056 -0.3320 5468TIP3 H271028 1.615 4.378 8.398 0.2960 0.2002 -3.3183 5469TIP3 OH271029 6.039 2.093 11.952 0.4649 0.7428 -0.2353 5469TIP3 H171030 5.998 2.010 11.978 2.0683 -0.5750 -1.6246 5469TIP3 H271031 5.969 2.143 11.911 -0.1508 -0.6972 -1.0125 5470TIP3 OH271032 5.260 9.668 13.092 0.1627 0.4299 -0.5804 5470TIP3 H171033 5.321 9.598 13.115 -1.4869 -0.8666 0.0501 5470TIP3 H271034 5.284 9.691 13.002 0.8727 -0.8171 -0.7392 5471TIP3 OH271035 3.862 5.680 13.696 -0.1427 0.0118 0.0337 5471TIP3 H171036 3.803 5.751 13.671 0.3847 -0.0213 -1.4016 5471TIP3 H271037 3.949 5.720 13.699 0.1226 -0.4990 -0.5371 5472TIP3 OH271038 1.414 7.143 10.207 -0.2073 0.5405 -0.5186 5472TIP3 H171039 1.408 7.160 10.113 -0.8566 2.4132 -0.1800 5472TIP3 H271040 1.336 7.091 10.227 -1.2821 2.0489 -0.6621 5473TIP3 OH271041 8.010 1.218 13.135 -0.0520 0.5159 0.2317 5473TIP3 H171042 7.971 1.225 13.048 0.7226 1.0123 -0.0977 5473TIP3 H271043 7.958 1.152 13.180 0.1524 -0.5007 -0.9585 5474TIP3 OH271044 3.031 10.462 7.956 0.5305 0.0869 0.1415 5474TIP3 H171045 3.021 10.545 7.908 -1.1311 -0.6494 -0.8615 5474TIP3 H271046 3.125 10.457 7.975 0.5621 2.6166 1.0329 5475TIP3 OH271047 10.673 0.302 8.770 0.2422 -0.2533 -0.0117 5475TIP3 H171048 10.700 0.252 8.847 1.7931 1.4090 0.6176 5475TIP3 H271049 10.581 0.280 8.756 -0.3030 -0.0467 2.7861 5476TIP3 OH271050 6.690 9.736 7.531 -0.1664 -0.6510 0.0973 5476TIP3 H171051 6.685 9.809 7.470 0.0316 -0.9360 -0.2626 5476TIP3 H271052 6.599 9.720 7.556 -0.2117 -0.2876 0.1759 5477TIP3 OH271053 10.270 3.442 12.210 0.0603 -0.4155 -0.5213 5477TIP3 H171054 10.186 3.454 12.255 1.5146 -0.2508 2.3742 5477TIP3 H271055 10.322 3.518 12.235 2.6401 -2.6951 1.7765 5478TIP3 OH271056 8.006 6.934 9.678 -0.8927 0.4625 0.2216 5478TIP3 H171057 7.930 6.875 9.682 -2.4020 2.0739 -1.9181 5478TIP3 H271058 7.967 7.022 9.670 1.1698 1.3277 -1.1009 5479TIP3 OH271059 5.935 2.937 10.602 -0.5255 -0.5589 0.4589 5479TIP3 H171060 5.969 3.014 10.646 0.6582 -0.6889 -0.1889 5479TIP3 H271061 5.885 2.972 10.528 -0.0173 -0.3926 0.1846 5480TIP3 OH271062 9.243 3.324 10.445 0.1263 -0.2689 0.0835 5480TIP3 H171063 9.225 3.359 10.358 0.2787 0.7976 0.4658 5480TIP3 H271064 9.269 3.234 10.429 1.2312 0.2201 -1.1015 5481TIP3 OH271065 10.529 3.667 8.973 -0.0947 0.6252 0.3274 5481TIP3 H171066 10.615 3.700 8.999 0.2862 -1.2322 1.6172 5481TIP3 H271067 10.468 3.704 9.037 0.1350 -0.0757 0.9627 5482TIP3 OH271068 0.431 5.418 8.968 0.1000 -0.1403 -0.5447 5482TIP3 H171069 0.339 5.392 8.969 -0.8037 2.7233 -0.2262 5482TIP3 H271070 0.457 5.410 8.876 -0.2521 -1.5145 -0.5463 5483TIP3 OH271071 5.639 5.959 15.687 0.3647 -0.0808 -0.6618 5483TIP3 H171072 5.688 5.977 15.767 1.0726 -3.4344 -0.1903 5483TIP3 H271073 5.580 5.888 15.711 -0.0624 -0.5350 -2.8926 5484TIP3 OH271074 4.668 3.110 13.985 -0.2310 -0.2193 -0.2094 5484TIP3 H171075 4.662 3.169 13.910 3.2651 1.7148 0.8097 5484TIP3 H271076 4.609 3.148 14.050 -0.1896 0.4851 -0.5745 5485TIP3 OH271077 10.809 7.705 10.163 0.0690 -0.0769 0.1721 5485TIP3 H171078 10.797 7.775 10.227 1.2296 0.2786 0.0360 5485TIP3 H271079 10.722 7.669 10.150 -0.5537 1.3294 0.2551 5486TIP3 OH271080 2.253 1.140 11.606 0.0056 0.1584 -0.1038 5486TIP3 H171081 2.228 1.231 11.589 0.2031 0.0666 -0.9477 5486TIP3 H271082 2.179 1.089 11.573 0.4992 -0.0385 -0.9300 5487TIP3 OH271083 3.916 7.925 7.542 0.2858 -0.4708 -0.1031 5487TIP3 H171084 3.871 7.922 7.626 -0.1863 -1.9084 -0.3847 5487TIP3 H271085 3.846 7.914 7.477 0.8566 -1.3463 -0.5927 5488TIP3 OH271086 1.543 10.460 8.352 -0.2610 -0.4666 -0.3684 5488TIP3 H171087 1.588 10.469 8.267 -2.5151 0.6253 -1.5514 5488TIP3 H271088 1.527 10.551 8.379 3.8840 -0.5180 3.3739 5489TIP3 OH271089 9.006 11.432 14.143 -0.3101 -0.0977 0.1207 5489TIP3 H171090 8.936 11.497 14.152 -0.5298 -0.5461 1.9396 5489TIP3 H271091 8.967 11.363 14.089 0.3957 1.8262 -3.1538 5490TIP3 OH271092 5.350 10.064 12.425 -0.3922 0.5653 -0.4629 5490TIP3 H171093 5.344 10.151 12.464 0.4131 -0.4570 2.1530 5490TIP3 H271094 5.325 10.004 12.495 -0.3990 -1.3748 -2.0246 5491TIP3 OH271095 7.262 6.177 12.307 -0.2335 -0.7346 0.6287 5491TIP3 H171096 7.319 6.245 12.270 0.0139 -0.3518 1.6485 5491TIP3 H271097 7.273 6.101 12.250 -0.2107 -0.0445 -0.3086 5492TIP3 OH271098 7.581 9.692 12.153 0.1344 -0.4913 -0.0210 5492TIP3 H171099 7.589 9.787 12.158 -0.7328 -0.4675 1.6051 5492TIP3 H271100 7.526 9.676 12.076 1.4053 0.2132 -1.1173 5493TIP3 OH271101 5.913 4.157 13.649 0.5863 -0.1353 -0.0333 5493TIP3 H171102 5.852 4.214 13.695 -0.9274 -1.4865 -0.2735 5493TIP3 H271103 5.901 4.071 13.689 1.3367 -0.7319 -1.0222 5494TIP3 OH271104 8.692 8.333 10.506 0.0033 -0.2781 -0.4563 5494TIP3 H171105 8.617 8.285 10.539 0.9148 -2.3589 -1.2323 5494TIP3 H271106 8.761 8.267 10.499 1.8339 1.4937 -0.0302 5495TIP3 OH271107 5.243 5.525 14.228 -0.6058 0.3069 -0.2817 5495TIP3 H171108 5.286 5.600 14.186 -2.1356 2.3367 1.5531 5495TIP3 H271109 5.286 5.517 14.313 -1.0374 -0.3560 -0.1195 5496TIP3 OH271110 6.038 10.713 9.312 -0.3236 -0.5170 -0.4643 5496TIP3 H171111 5.956 10.692 9.356 -0.4275 -0.1994 -0.5037 5496TIP3 H271112 6.022 10.797 9.270 0.5588 0.3938 0.9209 5497TIP3 OH271113 4.413 8.494 8.469 0.3608 0.4558 -0.2193 5497TIP3 H171114 4.432 8.529 8.382 1.9940 1.9154 0.6605 5497TIP3 H271115 4.498 8.463 8.501 0.3430 2.2411 1.7952 5498TIP3 OH271116 10.061 3.340 14.325 -0.7460 -0.2724 0.0792 5498TIP3 H171117 10.117 3.269 14.357 2.2043 1.4547 -0.9162 5498TIP3 H271118 10.020 3.304 14.246 0.5937 -0.9620 -0.3359 5499TIP3 OH271119 5.729 10.271 10.692 0.2168 -0.3199 -0.0146 5499TIP3 H171120 5.643 10.312 10.690 0.1671 -0.4337 -2.0414 5499TIP3 H271121 5.713 10.181 10.717 0.0195 0.1756 1.7516 5500TIP3 OH271122 10.505 4.082 14.294 -0.5446 0.3615 -1.0329 5500TIP3 H171123 10.556 4.122 14.223 -0.9825 0.7734 -1.1208 5500TIP3 H271124 10.535 3.991 14.296 0.0013 0.5292 -1.2565 5501TIP3 OH271125 0.413 10.318 10.335 0.3477 -0.3618 -0.4919 5501TIP3 H171126 0.334 10.345 10.288 0.8661 -0.3762 -1.3779 5501TIP3 H271127 0.476 10.298 10.267 1.2243 -0.0438 0.2085 5502TIP3 OH271128 1.922 6.939 8.928 0.2861 -0.6689 -0.1741 5502TIP3 H171129 1.876 7.017 8.958 -1.2255 -1.3496 -0.6115 5502TIP3 H271130 1.966 6.905 9.006 -1.7821 -1.2034 0.8444 5503TIP3 OH271131 6.808 6.790 10.344 -0.6611 -0.3467 -0.3909 5503TIP3 H171132 6.862 6.721 10.306 0.2030 -0.0345 0.2500 5503TIP3 H271133 6.808 6.771 10.438 -0.1944 0.6633 -0.1697 5504TIP3 OH271134 8.531 5.081 8.799 0.6202 0.1730 -0.0399 5504TIP3 H171135 8.590 5.094 8.725 0.1185 0.4002 -0.4057 5504TIP3 H271136 8.573 5.127 8.871 -0.1643 2.3017 -0.8345 5505TIP3 OH271137 10.905 9.944 13.065 -0.2144 -0.0793 0.2806 5505TIP3 H171138 10.893 9.987 13.150 -2.1962 -1.3386 0.7139 5505TIP3 H271139 10.959 9.868 13.084 -1.2897 -0.7897 0.6135 5506TIP3 OH271140 2.741 1.125 11.406 -0.4991 0.0901 -0.4666 5506TIP3 H171141 2.657 1.089 11.435 0.2234 -1.7339 -0.4679 5506TIP3 H271142 2.806 1.080 11.460 0.5937 0.0307 -1.7705 5507TIP3 OH271143 10.944 2.658 10.111 0.4350 0.3306 0.3595 5507TIP3 H171144 10.925 2.750 10.094 0.2993 0.3058 0.3802 5507TIP3 H271145 11.009 2.635 10.044 0.2182 0.3509 0.1398 5508TIP3 OH271146 4.139 9.143 10.727 -0.2790 0.2863 0.4363 5508TIP3 H171147 4.087 9.103 10.797 -0.6092 2.4147 1.4766 5508TIP3 H271148 4.229 9.116 10.746 -0.5202 -0.1869 0.9339 5509TIP3 OH271149 4.072 3.608 10.421 -0.2616 -0.2571 -0.1614 5509TIP3 H171150 4.094 3.635 10.332 -1.1531 0.1946 -0.2480 5509TIP3 H271151 4.039 3.518 10.411 -0.7198 -0.0707 -0.3365 5510TIP3 OH271152 4.083 8.250 11.221 -0.2200 -0.2565 0.3832 5510TIP3 H171153 4.090 8.326 11.163 -0.3122 -0.7790 -0.3229 5510TIP3 H271154 4.022 8.191 11.176 1.0418 -1.4334 0.1526 5511TIP3 OH271155 5.948 2.749 14.193 -0.0205 -0.2936 0.5032 5511TIP3 H171156 6.024 2.702 14.159 0.4252 0.7822 -0.0604 5511TIP3 H271157 5.934 2.820 14.130 -0.2081 0.7585 1.6760 5512TIP3 OH271158 1.029 5.594 9.837 -0.0469 0.0485 -0.4591 5512TIP3 H171159 0.968 5.577 9.765 -0.0560 0.7510 -0.6200 5512TIP3 H271160 1.005 5.681 9.869 -2.0211 -1.3569 2.3434 5513TIP3 OH271161 10.511 10.312 11.893 -0.6995 -0.5575 -0.4345 5513TIP3 H171162 10.500 10.271 11.807 2.3421 -0.5522 -0.9300 5513TIP3 H271163 10.563 10.249 11.943 1.0583 1.1422 -0.0272 5514TIP3 OH271164 7.519 10.424 13.632 -0.2882 -0.6077 0.1276 5514TIP3 H171165 7.449 10.374 13.588 0.0950 -0.3796 -0.7753 5514TIP3 H271166 7.482 10.446 13.717 -0.2013 -3.0819 0.8893 5515TIP3 OH271167 5.784 6.081 9.505 0.2696 0.0454 -0.4130 5515TIP3 H171168 5.797 6.096 9.411 0.0194 -0.0589 -0.4659 5515TIP3 H271169 5.695 6.111 9.522 0.8715 1.5939 0.1225 5516TIP3 OH271170 2.767 4.757 11.840 0.7702 -0.0247 -0.5868 5516TIP3 H171171 2.794 4.848 11.832 1.0998 0.1633 1.9277 5516TIP3 H271172 2.844 4.707 11.813 0.0929 0.3199 -3.5216 5517TIP3 OH271173 2.619 5.048 10.693 -0.5937 -0.3863 -0.1990 5517TIP3 H171174 2.680 4.991 10.742 -0.2178 0.6690 0.5996 5517TIP3 H271175 2.557 4.987 10.653 0.3967 -1.4296 -0.2066 5518TIP3 OH271176 0.585 3.497 13.472 0.7762 -0.6506 -0.1737 5518TIP3 H171177 0.631 3.426 13.517 -0.0247 -1.2862 -0.3293 5518TIP3 H271178 0.496 3.495 13.508 0.7080 0.2074 -0.2609 5519TIP3 OH271179 0.212 11.355 13.274 -0.2040 -0.3495 -0.0120 5519TIP3 H171180 0.293 11.344 13.224 0.1798 0.8514 0.3065 5519TIP3 H271181 0.201 11.272 13.319 -0.4478 -1.3935 -1.8888 5520TIP3 OH271182 8.966 5.644 9.820 0.6453 -0.4393 -0.0773 5520TIP3 H171183 9.053 5.625 9.786 0.2016 0.0644 -1.5790 5520TIP3 H271184 8.907 5.622 9.748 -0.3290 0.8540 0.2886 5521TIP3 OH271185 7.136 2.819 12.966 1.1774 -0.1554 -0.0844 5521TIP3 H171186 7.228 2.844 12.969 0.7530 1.4600 0.6154 5521TIP3 H271187 7.102 2.841 13.052 0.0460 -0.3811 -0.4484 5522TIP3 OH271188 7.266 11.310 10.285 0.0248 -0.6653 0.2453 5522TIP3 H171189 7.307 11.303 10.198 -2.4101 -0.4976 -1.0182 5522TIP3 H271190 7.290 11.229 10.330 3.1808 0.2085 0.3530 5523TIP3 OH271191 11.398 6.676 10.478 0.3615 -0.0621 -0.3640 5523TIP3 H171192 11.401 6.693 10.384 -2.0232 -1.7785 -0.8269 5523TIP3 H271193 11.323 6.727 10.509 0.5104 -0.3102 0.4234 5524TIP3 OH271194 10.518 2.142 8.738 -0.2665 -0.2739 -0.2261 5524TIP3 H171195 10.433 2.101 8.725 -0.5831 0.0218 0.8209 5524TIP3 H271196 10.577 2.095 8.679 -1.1287 -0.5435 -0.8963 5525TIP3 OH271197 10.789 11.450 11.283 -0.0870 -0.4853 0.3631 5525TIP3 H171198 10.748 11.534 11.261 -0.2591 -0.4784 0.6979 5525TIP3 H271199 10.859 11.439 11.218 -1.2591 -0.9823 -0.8532 5526TIP3 OH271200 2.639 8.221 8.053 -0.2769 -0.1279 0.4515 5526TIP3 H171201 2.561 8.271 8.030 0.2361 0.6004 0.2648 5526TIP3 H271202 2.702 8.242 7.984 0.3389 -0.1063 1.0105 5527TIP3 OH271203 3.234 4.426 8.322 -0.6094 0.4275 0.2899 5527TIP3 H171204 3.272 4.456 8.404 0.4368 0.7990 -0.3110 5527TIP3 H271205 3.235 4.503 8.265 -1.0164 0.0947 -0.1829 5528TIP3 OH271206 11.558 10.592 8.808 -0.1914 -0.7495 -0.6364 5528TIP3 H171207 11.482 10.592 8.751 0.8762 -0.5954 -2.1225 5528TIP3 H271208 11.528 10.634 8.889 -1.8829 -1.4446 -0.8648 5529TIP3 OH271209 10.864 9.914 8.490 -0.4438 -0.3518 0.0987 5529TIP3 H171210 10.948 9.941 8.526 0.1477 -0.6751 -0.9889 5529TIP3 H271211 10.799 9.957 8.546 0.3820 -1.4430 2.0031 5530TIP3 OH271212 4.395 8.727 10.709 0.2224 -0.5375 0.4603 5530TIP3 H171213 4.353 8.645 10.736 -0.6108 -0.3104 -0.0772 5530TIP3 H271214 4.443 8.757 10.786 -0.8481 -0.6719 1.2086 5531TIP3 OH271215 10.459 4.970 8.441 -0.6805 0.1657 0.2527 5531TIP3 H171216 10.483 4.906 8.375 -1.4778 -0.5033 0.5864 5531TIP3 H271217 10.538 4.984 8.492 0.0109 0.8647 -0.9591 5532TIP3 OH271218 0.763 6.478 14.681 0.0255 0.0717 0.3606 5532TIP3 H171219 0.712 6.554 14.654 -0.9079 -0.9124 -0.7986 5532TIP3 H271220 0.746 6.468 14.774 -0.8075 0.5696 0.2673 5533TIP3 OH271221 10.155 7.854 9.537 -0.1109 -0.0439 -0.4489 5533TIP3 H171222 10.206 7.851 9.456 -0.6385 0.0350 -0.7890 5533TIP3 H271223 10.135 7.763 9.556 1.0567 -0.1726 0.2761 5534TIP3 OH271224 7.710 2.194 8.334 -0.4157 0.1521 -0.5327 5534TIP3 H171225 7.743 2.216 8.421 -0.3716 -0.4760 -0.3853 5534TIP3 H271226 7.699 2.278 8.290 0.1246 0.4391 -0.1248 5535TIP3 OH271227 3.318 9.702 10.233 0.1873 -0.3565 0.4160 5535TIP3 H171228 3.228 9.682 10.258 0.1274 -1.1007 -0.3125 5535TIP3 H271229 3.329 9.659 10.148 1.5673 -1.2258 0.9908 5536TIP3 OH271230 0.042 8.263 8.397 -0.4013 0.0825 -0.0946 5536TIP3 H171231 0.101 8.293 8.465 -1.3587 -1.4612 1.4961 5536TIP3 H271232 -0.046 8.271 8.435 -1.1050 0.6522 -1.7398 5537TIP3 OH271233 0.364 5.213 13.523 -0.0867 0.0428 -0.0024 5537TIP3 H171234 0.414 5.256 13.453 -0.4911 1.2325 0.4203 5537TIP3 H271235 0.289 5.174 13.477 -0.1556 0.4970 -0.2847 5538TIP3 OH271236 11.444 7.512 11.616 -1.0150 -0.2496 0.3549 5538TIP3 H171237 11.476 7.489 11.703 1.2924 0.3178 -0.2778 5538TIP3 H271238 11.472 7.603 11.602 -0.0809 -0.7599 -1.4906 5539TIP3 OH271239 1.144 9.158 13.289 0.2641 -0.8648 0.2440 5539TIP3 H171240 1.132 9.249 13.263 0.5087 -0.8428 0.2002 5539TIP3 H271241 1.228 9.133 13.249 0.4810 -0.9355 0.7323 5540TIP3 OH271242 4.253 2.234 13.732 0.1328 -0.0170 0.6025 5540TIP3 H171243 4.316 2.250 13.662 -1.9913 -0.3925 -1.4903 5540TIP3 H271244 4.297 2.171 13.790 1.7676 -0.0686 -0.6329 5541TIP3 OH271245 0.617 1.780 13.830 0.1503 0.3491 -0.0420 5541TIP3 H171246 0.570 1.731 13.763 -1.5416 0.7409 0.8228 5541TIP3 H271247 0.700 1.805 13.788 -0.5280 -0.0856 -1.7004 5542TIP3 OH271248 0.198 2.201 13.850 0.6595 -0.3466 0.0848 5542TIP3 H171249 0.203 2.264 13.922 2.5783 -2.0527 1.6015 5542TIP3 H271250 0.148 2.128 13.886 -0.6084 -0.1795 -1.2656 5543TIP3 OH271251 10.009 7.384 10.729 -0.5502 -0.0740 -0.3928 5543TIP3 H171252 10.016 7.479 10.724 0.3731 -0.1259 -0.2499 5543TIP3 H271253 10.051 7.361 10.812 0.7892 -0.7311 -1.2198 5544TIP3 OH271254 3.560 4.862 14.351 0.3194 -0.1900 0.2907 5544TIP3 H171255 3.604 4.931 14.401 1.1107 -0.7357 0.3746 5544TIP3 H271256 3.494 4.908 14.300 0.0162 0.4820 1.2488 5545TIP3 OH271257 5.515 1.621 9.096 -0.2198 0.1461 -0.2518 5545TIP3 H171258 5.543 1.601 9.007 0.8605 -0.1826 0.1483 5545TIP3 H271259 5.433 1.669 9.085 -0.7288 -0.9499 -1.3651 5546TIP3 OH271260 1.273 1.419 15.310 0.3568 -0.2218 0.0970 5546TIP3 H171261 1.357 1.456 15.340 0.1323 -0.0791 0.5630 5546TIP3 H271262 1.222 1.495 15.283 0.3155 -0.2935 -0.0255 5547TIP3 OH271263 1.643 5.522 8.554 -0.4846 0.0516 -0.4143 5547TIP3 H171264 1.591 5.565 8.622 -2.8414 -1.1006 -1.3484 5547TIP3 H271265 1.637 5.429 8.576 0.7028 -0.1534 -0.9126 5548TIP3 OH271266 10.462 9.932 7.393 0.3751 0.0960 -0.3161 5548TIP3 H171267 10.495 9.988 7.322 0.2140 -0.9102 -1.2152 5548TIP3 H271268 10.541 9.890 7.428 0.4183 0.3329 -0.1271 5549TIP3 OH271269 7.282 4.372 12.637 -0.1760 0.0665 -0.1767 5549TIP3 H171270 7.363 4.322 12.642 -0.4217 -0.5848 -1.8786 5549TIP3 H271271 7.215 4.313 12.671 -0.1066 0.1978 0.1959 5550TIP3 OH271272 1.719 9.195 11.617 0.9344 -0.2988 -0.4586 5550TIP3 H171273 1.783 9.266 11.614 0.0269 0.5096 -0.9282 5550TIP3 H271274 1.648 9.223 11.560 0.5299 -1.5626 -0.6146 5551TIP3 OH271275 10.199 2.640 10.837 -0.8099 -0.7389 -0.9263 5551TIP3 H171276 10.204 2.631 10.933 -0.7577 -1.2035 -0.9706 5551TIP3 H271277 10.107 2.656 10.819 -0.5396 1.5034 -0.6296 5552TIP3 OH271278 11.179 7.831 9.060 0.4154 0.2034 -0.7607 5552TIP3 H171279 11.088 7.806 9.046 0.8193 -1.0718 -1.2635 5552TIP3 H271280 11.176 7.926 9.072 -1.1128 0.0572 0.4182 5553TIP3 OH271281 0.270 1.576 12.065 -0.0061 0.0297 -0.2460 5553TIP3 H171282 0.311 1.633 12.001 2.6892 -1.0748 0.3716 5553TIP3 H271283 0.266 1.628 12.145 0.9441 -0.0809 -0.1143 5554TIP3 OH271284 10.226 11.188 11.029 0.1750 0.0205 -0.0159 5554TIP3 H171285 10.154 11.236 11.070 1.1098 1.6722 -0.2281 5554TIP3 H271286 10.252 11.241 10.954 1.7865 -0.3848 0.2079 5555TIP3 OH271287 10.489 10.327 8.827 0.5182 0.4595 0.2790 5555TIP3 H171288 10.473 10.319 8.922 -0.5719 2.1366 0.2810 5555TIP3 H271289 10.582 10.346 8.820 0.6019 0.3571 1.0195 5556TIP3 OH271290 10.024 4.178 9.039 0.7447 0.4280 -0.5592 5556TIP3 H171291 10.074 4.123 8.979 -0.1087 0.7413 -1.5908 5556TIP3 H271292 10.056 4.267 9.022 1.6904 0.3477 0.6704 5557TIP3 OH271293 7.200 7.363 9.045 -0.0583 0.2016 -0.1643 5557TIP3 H171294 7.216 7.401 8.958 -0.9881 0.0076 -0.4331 5557TIP3 H271295 7.185 7.438 9.102 2.3563 0.4365 0.2560 5558TIP3 OH271296 5.737 3.914 14.214 -0.5822 -0.1191 -0.0418 5558TIP3 H171297 5.756 4.003 14.186 1.4294 -0.2895 0.5924 5558TIP3 H271298 5.666 3.885 14.157 -0.2843 1.3777 -1.2349 5559TIP3 OH271299 6.597 11.281 13.539 0.0911 0.4286 0.1408 5559TIP3 H171300 6.564 11.226 13.610 0.9254 0.1241 0.3003 5559TIP3 H271301 6.553 11.365 13.551 0.1837 0.3603 0.9928 5560TIP3 OH271302 1.321 3.705 8.623 -0.0983 0.0242 0.3213 5560TIP3 H171303 1.350 3.722 8.713 -1.9601 1.0973 0.7771 5560TIP3 H271304 1.245 3.647 8.634 -0.8619 0.8501 -0.4905 5561TIP3 OH271305 5.353 11.288 11.512 0.2341 0.2618 -0.3157 5561TIP3 H171306 5.381 11.298 11.603 -0.1964 0.2576 -0.1801 5561TIP3 H271307 5.295 11.363 11.497 -0.1208 -0.0288 -0.4175 5562TIP3 OH271308 7.590 9.209 10.617 -0.4142 0.1035 -0.2825 5562TIP3 H171309 7.533 9.162 10.555 1.0079 -0.2748 -1.3741 5562TIP3 H271310 7.532 9.235 10.688 -1.6042 -1.8339 -0.4681 5563TIP3 OH271311 5.212 5.004 9.346 -0.1532 -0.1626 -0.0521 5563TIP3 H171312 5.154 5.076 9.373 -0.0821 0.3902 -1.2713 5563TIP3 H271313 5.285 5.007 9.407 -1.0541 -0.4052 1.0625 5564TIP3 OH271314 4.319 0.604 12.900 0.1754 0.2890 0.1240 5564TIP3 H171315 4.365 0.560 12.971 0.1972 0.0967 -0.0079 5564TIP3 H271316 4.289 0.687 12.938 -0.2376 -0.0290 0.4964 5565TIP3 OH271317 4.022 11.225 11.381 -0.1085 -0.2370 -0.4614 5565TIP3 H171318 3.927 11.232 11.371 -0.0446 -0.7567 -1.5224 5565TIP3 H271319 4.037 11.133 11.403 0.1345 -0.0887 0.0131 5566TIP3 OH271320 8.938 10.067 9.946 0.1411 0.3892 0.7403 5566TIP3 H171321 8.888 10.085 9.866 -1.6592 0.2800 1.7894 5566TIP3 H271322 9.027 10.094 9.925 -0.5578 1.6107 -0.8762 5567TIP3 OH271323 5.862 8.403 12.442 0.2175 -0.4836 -0.3621 5567TIP3 H171324 5.867 8.310 12.464 0.3401 -0.3327 0.2642 5567TIP3 H271325 5.774 8.413 12.405 0.2614 -0.8777 -0.5862 5568TIP3 OH271326 8.154 3.749 11.922 0.2497 0.4321 -0.0731 5568TIP3 H171327 8.076 3.801 11.943 -0.4318 -0.2290 -0.9185 5568TIP3 H271328 8.226 3.795 11.966 -1.0312 -0.8957 3.8617 5569TIP3 OH271329 2.354 11.402 11.551 0.0855 0.1709 -0.1553 5569TIP3 H171330 2.275 11.453 11.570 0.7130 0.5962 1.4362 5569TIP3 H271331 2.411 11.417 11.626 1.1761 -1.1547 -0.6811 5570TIP3 OH271332 0.794 0.832 12.981 0.1826 0.1244 -0.1197 5570TIP3 H171333 0.761 0.794 12.900 -1.1546 -1.6835 1.1774 5570TIP3 H271334 0.728 0.897 13.006 0.3953 0.4042 -0.2847 5571TIP3 OH271335 0.839 2.120 10.499 0.6519 -0.4891 -0.2349 5571TIP3 H171336 0.900 2.119 10.426 -1.6989 -2.2431 -2.3739 5571TIP3 H271337 0.786 2.041 10.487 -1.6162 0.5685 1.8142 5572TIP3 OH271338 3.067 1.332 8.095 -0.1878 -0.2455 0.5934 5572TIP3 H171339 3.153 1.366 8.118 -0.2223 0.6407 -0.5336 5572TIP3 H271340 3.035 1.390 8.026 -1.1327 -1.3483 0.0639 5573TIP3 OH271341 8.052 1.327 8.061 0.3203 -0.0482 -0.4142 5573TIP3 H171342 8.129 1.279 8.031 -1.1324 -1.4370 -2.1772 5573TIP3 H271343 8.067 1.417 8.035 2.0717 0.0745 0.8331 5574TIP3 OH271344 2.102 3.992 8.514 0.3322 0.1070 -0.0236 5574TIP3 H171345 2.071 3.917 8.565 -0.2948 0.2302 -0.2186 5574TIP3 H271346 2.036 4.060 8.527 -0.4188 -0.2174 -1.8244 5575TIP3 OH271347 2.227 6.363 8.352 -0.7672 -0.0394 -0.1513 5575TIP3 H171348 2.222 6.388 8.260 -1.0168 0.5068 0.0131 5575TIP3 H271349 2.304 6.410 8.385 0.0129 -1.1174 -0.3488 5576TIP3 OH271350 1.999 5.825 10.684 -0.6558 -0.1921 0.9447 5576TIP3 H171351 2.050 5.745 10.694 0.2697 0.1273 -0.8937 5576TIP3 H271352 2.054 5.883 10.632 -2.3669 0.6395 -0.0331 5577TIP3 OH271353 10.295 0.263 8.464 -0.5302 0.1867 -0.0072 5577TIP3 H171354 10.287 0.283 8.371 -0.1089 0.3769 -0.0029 5577TIP3 H271355 10.252 0.337 8.508 -3.0562 -1.1050 -0.0884 5578TIP3 OH271356 10.394 9.060 11.153 -0.1076 0.0015 -0.1545 5578TIP3 H171357 10.301 9.080 11.164 -0.3691 -0.9878 -0.4602 5578TIP3 H271358 10.397 8.964 11.148 0.9362 0.0217 -0.0680 5579TIP3 OH271359 1.515 4.993 12.305 -0.0113 -0.1805 0.2013 5579TIP3 H171360 1.528 5.006 12.399 0.2657 -0.7642 0.2552 5579TIP3 H271361 1.604 4.988 12.269 -0.1151 0.0134 -0.0840 5580TIP3 OH271362 2.557 8.806 11.377 0.6135 -0.6508 -0.3631 5580TIP3 H171363 2.561 8.815 11.472 -1.6853 0.5837 -0.3050 5580TIP3 H271364 2.642 8.837 11.346 0.6063 1.0912 1.2070 5581TIP3 OH271365 0.125 4.019 8.535 0.0456 -0.1116 -0.1458 5581TIP3 H171366 0.081 3.960 8.474 0.3131 0.7575 -1.2079 5581TIP3 H271367 0.196 3.967 8.572 -1.3804 -1.3014 1.0406 5582TIP3 OH271368 3.672 5.104 8.442 0.0610 0.6422 -0.5129 5582TIP3 H171369 3.722 5.084 8.362 0.5733 -1.6211 0.2741 5582TIP3 H271370 3.725 5.066 8.512 -2.3500 -1.2158 0.4430 5583TIP3 OH271371 2.383 11.383 10.426 -0.4814 -0.3076 -0.3145 5583TIP3 H171372 2.365 11.292 10.446 -3.5886 -0.2888 -2.4121 5583TIP3 H271373 2.442 11.381 10.351 0.1244 -0.5390 0.1599 5584TIP3 OH271374 3.001 5.951 12.367 -0.2910 -0.0519 -0.3987 5584TIP3 H171375 3.057 5.969 12.292 -0.8658 0.8172 -0.6365 5584TIP3 H271376 2.926 6.010 12.356 0.1538 0.9475 1.4638 5585TIP3 OH271377 5.123 9.321 12.398 -0.4807 -0.3820 0.7117 5585TIP3 H171378 5.188 9.322 12.328 -1.7902 -0.8083 -0.5485 5585TIP3 H271379 5.131 9.407 12.439 0.5110 -0.2368 0.2427 5586TIP3 OH271380 11.040 10.363 10.690 0.0633 -0.0502 0.0303 5586TIP3 H171381 11.039 10.272 10.659 0.1618 -0.4317 1.1027 5586TIP3 H271382 11.097 10.408 10.628 0.9282 -0.9729 0.1207 5587TIP3 OH271383 1.951 11.333 7.374 0.3706 0.1713 0.4887 5587TIP3 H171384 1.859 11.310 7.358 -0.0707 1.8703 0.3828 5587TIP3 H271385 1.991 11.252 7.405 -0.3728 -1.5171 -2.5753 5588TIP3 OH271386 2.253 9.144 8.917 0.0718 -0.3474 0.0459 5588TIP3 H171387 2.307 9.066 8.929 0.8333 0.4092 2.0726 5588TIP3 H271388 2.315 9.214 8.899 -0.5086 0.0019 -0.6266 5589TIP3 OH271389 4.858 9.829 14.334 0.1534 0.2912 0.4367 5589TIP3 H171390 4.824 9.910 14.373 -0.3564 0.5076 -0.4323 5589TIP3 H271391 4.785 9.796 14.282 0.3653 -0.7246 0.7678 5590TIP3 OH271392 0.636 5.758 11.480 -0.0837 -0.0871 0.2858 5590TIP3 H171393 0.576 5.804 11.421 0.2337 0.1315 0.1339 5590TIP3 H271394 0.663 5.681 11.431 0.5909 0.3639 -0.0685 5591TIP3 OH271395 6.363 2.682 11.732 -0.0894 0.0496 0.8957 5591TIP3 H171396 6.446 2.688 11.780 0.6258 0.1754 -0.3074 5591TIP3 H271397 6.328 2.771 11.735 -0.6717 -0.2052 2.2163 5592TIP3 OH271398 0.959 10.567 9.323 -0.3388 -0.2904 -0.0778 5592TIP3 H171399 0.878 10.608 9.293 0.4208 1.5046 0.1927 5592TIP3 H271400 0.964 10.485 9.273 -0.9247 0.8737 -2.1774 5593TIP3 OH271401 3.317 3.949 14.838 0.2223 -0.6045 -0.3238 5593TIP3 H171402 3.374 4.026 14.827 0.2111 -0.4451 0.6765 5593TIP3 H271403 3.265 3.948 14.758 1.6083 -0.7488 -1.2598 5594TIP3 OH271404 9.518 2.719 8.265 -0.4398 0.1926 -0.2991 5594TIP3 H171405 9.544 2.634 8.229 -2.8940 -0.0001 -1.8596 5594TIP3 H271406 9.518 2.705 8.360 -0.4844 -1.4601 -0.5046 5595TIP3 OH271407 9.011 4.425 13.309 -0.1229 0.2988 0.0552 5595TIP3 H171408 8.927 4.379 13.317 0.1299 0.0000 1.0890 5595TIP3 H271409 8.987 4.518 13.302 -0.6995 0.0414 -3.1188 5596TIP3 OH271410 9.669 4.179 10.473 0.1478 0.1023 -0.0534 5596TIP3 H171411 9.588 4.173 10.422 0.2086 1.3386 -0.3376 5596TIP3 H271412 9.689 4.089 10.498 -0.6249 -0.3639 -1.0610 5597TIP3 OH271413 6.093 0.526 13.744 0.3998 -0.0856 -1.1886 5597TIP3 H171414 6.057 0.566 13.665 0.9241 0.9892 -0.8966 5597TIP3 H271415 6.182 0.500 13.719 0.3525 -0.3038 -1.1299 5598TIP3 OH271416 3.008 8.721 11.013 -0.6990 0.3200 0.5040 5598TIP3 H171417 3.022 8.813 11.036 -0.8825 0.8807 -1.4652 5598TIP3 H271418 3.059 8.708 10.934 -0.7812 -1.2567 0.6780 5599TIP3 OH271419 0.276 3.075 12.943 -0.5757 -0.7220 -0.0481 5599TIP3 H171420 0.311 3.103 12.858 0.4706 -0.9945 0.2746 5599TIP3 H271421 0.328 2.998 12.966 -0.2314 -0.1362 1.2417 5600TIP3 OH271422 10.229 10.327 8.713 0.2653 0.4325 -0.5276 5600TIP3 H171423 10.322 10.327 8.738 -0.3454 1.0758 1.9919 5600TIP3 H271424 10.187 10.269 8.776 -1.3131 1.6005 -0.4395 5601TIP3 OH271425 6.456 9.017 8.832 -0.0466 -0.1136 0.4024 5601TIP3 H171426 6.425 8.979 8.750 -0.3774 0.4439 0.2636 5601TIP3 H271427 6.407 8.970 8.899 -0.9847 0.5288 0.1975 5602TIP3 OH271428 2.563 4.293 10.739 0.3090 -0.0616 -0.2704 5602TIP3 H171429 2.580 4.385 10.761 -1.2562 -0.1001 1.3959 5602TIP3 H271430 2.532 4.255 10.821 -0.2459 -1.7844 -1.2385 5603TIP3 OH271431 6.493 8.634 13.087 0.4825 0.5718 -0.1722 5603TIP3 H171432 6.422 8.695 13.065 0.1594 -0.5427 -2.6336 5603TIP3 H271433 6.553 8.641 13.013 0.2565 -2.2796 -0.7346 5604TIP3 OH271434 1.085 9.386 7.559 -0.9251 -0.5493 0.3940 5604TIP3 H171435 1.114 9.477 7.548 -0.7652 -0.7416 -0.9205 5604TIP3 H271436 1.012 9.392 7.620 -0.2315 0.3285 1.1791 5605TIP3 OH271437 10.218 9.439 11.718 -0.0522 -0.0603 0.3163 5605TIP3 H171438 10.233 9.481 11.802 0.3968 -0.3297 0.3774 5605TIP3 H271439 10.137 9.478 11.685 0.2423 0.6925 0.4625 5606TIP3 OH271440 3.012 8.328 11.350 0.2182 -0.3097 0.4980 5606TIP3 H171441 3.054 8.407 11.316 1.2419 -0.2241 1.8856 5606TIP3 H271442 2.998 8.273 11.273 -0.4673 1.1831 -0.4937 5607TIP3 OH271443 0.317 7.443 11.158 -0.1727 -0.6746 -0.0963 5607TIP3 H171444 0.411 7.455 11.140 -0.2725 0.3054 -0.0168 5607TIP3 H271445 0.277 7.437 11.071 -0.2220 0.5244 -0.1731 5608TIP3 OH271446 9.127 4.684 8.588 -0.4012 0.5811 0.1543 5608TIP3 H171447 9.078 4.672 8.669 0.8336 -0.3725 0.7909 5608TIP3 H271448 9.194 4.615 8.590 -0.4328 0.4409 -1.7456 5609TIP3 OH271449 9.119 4.971 12.465 -0.0703 0.4321 0.0402 5609TIP3 H171450 9.086 5.023 12.539 -0.5413 -0.3690 0.4111 5609TIP3 H271451 9.186 5.026 12.425 -1.5758 1.9670 -0.5019 5610TIP3 OH271452 3.038 5.912 9.337 0.0725 0.0831 0.6348 5610TIP3 H171453 3.049 5.831 9.386 -0.1851 -0.8241 -0.7381 5610TIP3 H271454 3.101 5.972 9.375 -0.7206 -0.2703 2.6359 5611TIP3 OH271455 5.921 6.389 13.691 0.7735 0.0691 0.3971 5611TIP3 H171456 5.887 6.478 13.697 0.4880 -0.1528 3.4659 5611TIP3 H271457 5.940 6.377 13.597 1.0955 3.4216 -0.0924 5612TIP3 OH271458 4.071 7.519 14.757 -0.0070 -0.0557 0.5056 5612TIP3 H171459 4.165 7.529 14.745 0.3270 -4.2473 -2.4067 5612TIP3 H271460 4.062 7.462 14.833 -0.0009 -1.2132 -0.3355 5613TIP3 OH271461 5.455 2.451 11.102 -0.0671 0.0617 0.1106 5613TIP3 H171462 5.532 2.492 11.143 0.1316 -0.2456 0.0505 5613TIP3 H271463 5.397 2.524 11.083 -0.4207 0.1549 1.4579 5614TIP3 OH271464 1.221 8.605 11.892 -0.2587 0.9746 -0.5120 5614TIP3 H171465 1.131 8.603 11.861 -0.1711 0.9585 -0.7631 5614TIP3 H271466 1.243 8.699 11.898 -0.2288 0.9750 -0.6300 5615TIP3 OH271467 11.423 3.057 9.565 0.2276 -0.1133 -0.3407 5615TIP3 H171468 11.373 3.043 9.485 -0.1399 0.3034 -0.1911 5615TIP3 H271469 11.515 3.050 9.538 0.1310 0.8623 -0.9701 5616TIP3 OH271470 9.557 3.454 8.501 -0.6562 -0.7132 -0.0758 5616TIP3 H171471 9.514 3.374 8.531 -0.3144 -1.2620 -1.0088 5616TIP3 H271472 9.634 3.423 8.453 0.9949 0.2322 1.8000 5617TIP3 OH271473 5.209 10.258 13.337 -0.5179 -0.2468 0.5852 5617TIP3 H171474 5.164 10.175 13.318 1.6597 -1.2660 -0.4116 5617TIP3 H271475 5.180 10.317 13.268 -0.9508 -0.6137 0.4434 5618TIP3 OH271476 4.710 9.116 9.144 0.1766 0.3102 0.2697 5618TIP3 H171477 4.681 9.027 9.164 1.3024 0.1191 1.1562 5618TIP3 H271478 4.732 9.115 9.051 0.1596 -0.3328 0.2740 5619TIP3 OH271479 1.068 8.600 9.772 0.3607 0.1278 0.9233 5619TIP3 H171480 1.155 8.636 9.752 0.1850 0.2962 0.4506 5619TIP3 H271481 1.059 8.525 9.713 -1.2274 2.1687 -1.6287 5620TIP3 OH271482 2.774 4.969 14.079 -0.3075 -0.2247 0.4192 5620TIP3 H171483 2.854 5.019 14.061 -1.5272 1.6109 -0.1172 5620TIP3 H271484 2.753 4.927 13.996 -0.2628 -0.1867 0.3881 5621TIP3 OH271485 8.810 10.413 8.246 -0.2956 0.1894 0.2039 5621TIP3 H171486 8.881 10.456 8.198 0.6457 -0.6575 0.7812 5621TIP3 H271487 8.734 10.418 8.188 -0.0530 2.0076 -0.0246 5622TIP3 OH271488 10.953 5.748 8.372 0.0898 0.4378 -0.8685 5622TIP3 H171489 10.913 5.794 8.445 1.2350 -1.0701 0.8069 5622TIP3 H271490 10.898 5.670 8.360 1.6209 -0.9802 0.6052 5623TIP3 OH271491 4.897 2.261 8.109 0.2544 -0.8062 0.2315 5623TIP3 H171492 4.987 2.237 8.089 0.3681 0.1374 -0.4237 5623TIP3 H271493 4.894 2.265 8.205 1.2551 0.4003 0.2409 5624TIP3 OH271494 2.387 9.588 7.421 0.5527 0.0547 0.3698 5624TIP3 H171495 2.404 9.682 7.424 -0.4880 0.2409 1.5760 5624TIP3 H271496 2.302 9.578 7.465 0.1364 -1.3379 -0.6704 5625TIP3 OH271497 10.468 5.470 13.346 -0.1551 0.0423 -0.4964 5625TIP3 H171498 10.450 5.448 13.255 -0.6808 0.2658 -0.4505 5625TIP3 H271499 10.563 5.459 13.355 0.2503 2.0026 -1.6332 5626TIP3 OH271500 3.004 1.918 9.161 0.6144 0.2592 -0.0795 5626TIP3 H171501 3.086 1.886 9.124 0.8927 1.8636 -0.9338 5626TIP3 H271502 3.029 1.962 9.242 0.2398 -1.5069 1.0602 5627TIP3 OH271503 5.326 9.930 13.643 0.3265 -0.0236 0.3792 5627TIP3 H171504 5.340 10.021 13.617 -0.3794 -0.0148 0.0135 5627TIP3 H271505 5.348 9.928 13.736 -0.7699 0.7868 0.6762 5628TIP3 OH271506 2.277 2.772 7.682 -0.0526 -0.0569 0.0628 5628TIP3 H171507 2.237 2.690 7.651 -2.3632 0.2548 1.8947 5628TIP3 H271508 2.281 2.827 7.604 0.4057 -1.4586 -0.9579 5629TIP3 OH271509 1.572 6.290 8.822 0.0496 -0.0998 -0.1256 5629TIP3 H171510 1.489 6.330 8.793 -0.2910 -0.6920 0.0277 5629TIP3 H271511 1.640 6.346 8.782 -0.4167 0.0648 -0.7106 5630TIP3 OH271512 0.768 7.667 11.616 0.4647 0.1710 0.4226 5630TIP3 H171513 0.847 7.719 11.629 -0.1417 0.8522 1.5392 5630TIP3 H271514 0.774 7.598 11.682 0.9633 -0.8520 -0.6473 5631TIP3 OH271515 8.245 11.181 8.770 0.2143 -0.0946 -0.5734 5631TIP3 H171516 8.320 11.170 8.829 1.9283 2.2147 -2.1395 5631TIP3 H271517 8.174 11.208 8.828 0.6359 -1.9676 0.9136 5632TIP3 OH271518 0.758 3.883 10.908 -0.1286 -0.0536 -0.1337 5632TIP3 H171519 0.722 3.818 10.847 -0.4285 1.4175 -1.5977 5632TIP3 H271520 0.769 3.835 10.990 0.9924 -2.3169 -1.5111 5633TIP3 OH271521 0.633 11.051 13.952 0.0303 -0.4409 0.3830 5633TIP3 H171522 0.670 11.132 13.987 -0.5323 1.4354 -2.9988 5633TIP3 H271523 0.543 11.074 13.928 0.8081 -0.9066 -3.7155 5634TIP3 OH271524 9.822 9.350 12.177 0.1512 0.3503 0.6682 5634TIP3 H171525 9.778 9.339 12.092 0.7360 0.0418 0.3995 5634TIP3 H271526 9.869 9.268 12.191 0.9050 0.7963 0.7922 5635TIP3 OH271527 1.989 8.442 13.829 0.2740 -0.6053 0.2447 5635TIP3 H171528 2.027 8.410 13.747 0.7945 -0.8437 0.5747 5635TIP3 H271529 1.935 8.517 13.803 -0.0938 -1.0829 -0.3980 5636TIP3 OH271530 8.458 10.794 12.599 -0.1979 0.1506 -0.0393 5636TIP3 H171531 8.512 10.870 12.580 0.2689 -0.0442 0.4898 5636TIP3 H271532 8.501 10.752 12.673 -1.7951 0.7427 1.2893 5637TIP3 OH271533 8.333 5.131 12.655 -0.5727 0.1387 0.1745 5637TIP3 H171534 8.256 5.168 12.612 0.0932 3.0111 1.2302 5637TIP3 H271535 8.346 5.185 12.732 3.5701 1.1016 -0.9298 5638TIP3 OH271536 1.499 5.622 13.198 -0.0728 -0.0525 0.1680 5638TIP3 H171537 1.435 5.586 13.136 -1.5374 -0.5816 1.9094 5638TIP3 H271538 1.491 5.567 13.276 0.9914 1.1977 1.2105 5639TIP3 OH271539 2.386 1.494 8.827 0.1327 0.2431 -0.4220 5639TIP3 H171540 2.382 1.535 8.741 0.9840 -0.6976 -0.9287 5639TIP3 H271541 2.466 1.441 8.825 0.7118 0.9651 1.2945 5640TIP3 OH271542 4.066 6.537 9.521 0.0977 -0.4228 -0.6416 5640TIP3 H171543 4.091 6.479 9.592 0.0270 0.9425 0.5359 5640TIP3 H271544 4.148 6.576 9.491 -0.0808 0.6127 0.1579 5641TIP3 OH271545 4.395 8.797 8.879 0.8018 0.3893 -0.9127 5641TIP3 H171546 4.336 8.795 8.954 1.5325 -0.3064 -0.3434 5641TIP3 H271547 4.365 8.725 8.823 -0.6548 1.7851 -2.0407 5642TIP3 OH271548 1.294 9.102 10.319 -0.1842 0.2942 0.0352 5642TIP3 H171549 1.346 9.097 10.238 -0.0711 -0.8585 0.1521 5642TIP3 H271550 1.226 9.035 10.306 -0.2592 0.2164 0.8262 5643TIP3 OH271551 11.417 3.216 9.256 0.6735 -0.1383 0.1948 5643TIP3 H171552 11.388 3.125 9.256 0.8157 -0.1838 0.2231 5643TIP3 H271553 11.499 3.215 9.207 -0.0736 0.2151 -1.0996 5644TIP3 OH271554 0.976 0.252 13.658 -0.0124 0.1819 -0.2692 5644TIP3 H171555 1.047 0.299 13.615 -0.8937 1.1490 -0.7039 5644TIP3 H271556 0.919 0.321 13.693 -0.0532 -0.5713 1.2423 5645TIP3 OH271557 9.559 10.647 13.172 0.2597 0.5545 0.3817 5645TIP3 H171558 9.516 10.603 13.246 -0.9792 1.3774 0.1866 5645TIP3 H271559 9.535 10.594 13.096 0.7127 0.2623 0.4403 5646TIP3 OH271560 5.412 5.654 8.755 0.2485 0.2863 0.4168 5646TIP3 H171561 5.439 5.563 8.767 -2.4544 -0.7200 -0.5171 5646TIP3 H271562 5.345 5.668 8.821 -0.6741 0.9950 -0.6435 5647TIP3 OH271563 2.365 8.468 8.708 -0.3312 -0.2547 -0.2430 5647TIP3 H171564 2.432 8.505 8.650 0.3103 -1.8881 -0.5904 5647TIP3 H271565 2.283 8.479 8.661 -0.2811 1.3179 -0.0339 5648TIP3 OH271566 3.598 9.823 13.625 0.3934 0.4942 0.3644 5648TIP3 H171567 3.677 9.819 13.679 -0.2648 -0.3476 1.3050 5648TIP3 H271568 3.579 9.732 13.603 -1.1968 0.4896 1.5184 5649TIP3 OH271569 11.107 3.157 11.883 -0.3353 -0.2601 0.5889 5649TIP3 H171570 11.151 3.090 11.831 0.9073 1.7969 -1.2038 5649TIP3 H271571 11.021 3.166 11.841 0.2021 0.5179 -0.4115 5650TIP3 OH271572 1.090 9.268 10.909 -0.1814 0.0436 0.0652 5650TIP3 H171573 1.081 9.349 10.959 -0.7096 0.0107 0.0279 5650TIP3 H271574 1.089 9.295 10.818 1.5923 0.1886 0.0533 5651TIP3 OH271575 10.784 6.872 11.028 0.3902 0.6045 -0.1942 5651TIP3 H171576 10.797 6.853 11.121 0.7531 1.5920 -0.0306 5651TIP3 H271577 10.851 6.938 11.008 -0.9492 1.8646 -0.6589 5652TIP3 OH271578 4.019 4.475 13.679 0.3686 -0.3795 -0.3510 5652TIP3 H171579 4.018 4.460 13.773 0.2673 -0.9983 -0.4447 5652TIP3 H271580 4.026 4.387 13.641 -1.1399 -0.2658 -0.9569 5653TIP3 OH271581 10.597 5.226 13.595 -0.3890 0.0887 -1.0172 5653TIP3 H171582 10.532 5.189 13.535 -0.3040 -2.0314 0.0780 5653TIP3 H271583 10.550 5.296 13.640 -0.8790 0.7688 -2.5137 5654TIP3 OH271584 5.345 10.155 14.992 0.4820 -0.3881 0.3881 5654TIP3 H171585 5.378 10.138 15.080 -1.2969 1.4022 1.4840 5654TIP3 H271586 5.263 10.202 15.006 -0.0786 -0.4376 -2.2409 5655TIP3 OH271587 0.265 0.357 13.331 -0.7147 0.1737 0.7902 5655TIP3 H171588 0.297 0.331 13.418 1.1284 -0.9527 -0.1582 5655TIP3 H271589 0.337 0.408 13.294 -1.0235 -0.2972 -0.4948 5656TIP3 OH271590 5.279 10.049 8.807 -0.3366 -0.7865 0.4511 5656TIP3 H171591 5.357 10.032 8.753 -0.6550 -1.8025 0.2989 5656TIP3 H271592 5.250 10.136 8.779 0.7149 -0.4131 0.4760 5657TIP3 OH271593 5.372 11.180 7.564 0.7810 0.5995 -0.3222 5657TIP3 H171594 5.462 11.206 7.585 0.3062 -0.0836 2.9835 5657TIP3 H271595 5.372 11.173 7.468 4.1911 0.7425 -0.4728 5658TIP3 OH271596 5.947 7.029 10.699 0.3643 0.2787 0.2706 5658TIP3 H171597 5.901 7.109 10.676 1.9279 1.4647 1.1300 5658TIP3 H271598 5.997 7.006 10.620 1.4378 1.2665 0.6433 5659TIP3 OH271599 0.879 0.072 9.339 0.8579 0.7010 0.0244 5659TIP3 H171600 0.792 0.113 9.338 0.7098 0.4054 0.6140 5659TIP3 H271601 0.868 -0.009 9.290 0.7286 0.5192 0.3535 5660TIP3 OH271602 7.769 4.899 13.470 -0.0170 -0.4889 0.2539 5660TIP3 H171603 7.721 4.940 13.542 -1.0914 -1.4673 0.1365 5660TIP3 H271604 7.757 4.805 13.484 -3.1911 -0.8088 -2.9751 5661TIP3 OH271605 4.536 7.218 11.772 -0.0767 -0.0437 -0.0320 5661TIP3 H171606 4.474 7.166 11.721 0.2612 -1.2606 0.7422 5661TIP3 H271607 4.491 7.235 11.854 0.5294 -0.7890 0.4668 5662TIP3 OH271608 2.590 10.374 8.575 0.1598 0.0283 -0.0631 5662TIP3 H171609 2.637 10.312 8.632 -0.3621 -0.1532 0.1730 5662TIP3 H271610 2.553 10.438 8.636 1.8116 1.3711 -0.3861 5663TIP3 OH271611 3.534 11.145 7.465 -0.5578 0.4835 0.2247 5663TIP3 H171612 3.479 11.209 7.419 1.9093 1.4627 -1.6119 5663TIP3 H271613 3.622 11.180 7.457 0.4787 -1.3648 2.4097 5664TIP3 OH271614 4.353 5.248 12.256 -0.6518 -0.3389 0.3204 5664TIP3 H171615 4.411 5.235 12.332 -0.5649 -1.4411 0.0814 5664TIP3 H271616 4.297 5.171 12.256 -0.3241 -0.5946 -1.0124 5665TIP3 OH271617 8.328 3.032 14.756 -0.9489 -0.5393 -0.7034 5665TIP3 H171618 8.421 3.036 14.780 -1.2384 -0.6172 0.4711 5665TIP3 H271619 8.290 2.972 14.819 -1.9141 -0.0639 -0.8241 5666TIP3 OH271620 2.025 1.574 12.980 0.4007 -0.6602 -0.1284 5666TIP3 H171621 2.058 1.585 13.069 -0.3543 -2.4315 0.4122 5666TIP3 H271622 2.064 1.492 12.950 -0.3507 -0.7308 -0.9580 5667TIP3 OH271623 7.086 7.356 13.250 0.2256 0.0954 0.7272 5667TIP3 H171624 7.073 7.422 13.318 -0.2934 0.2619 0.4776 5667TIP3 H271625 7.144 7.397 13.187 0.6045 -0.0117 1.0005 5668TIP3 OH271626 7.589 4.433 13.618 0.5655 0.5758 0.3269 5668TIP3 H171627 7.592 4.354 13.564 1.4883 1.2142 -0.5855 5668TIP3 H271628 7.502 4.431 13.657 0.4921 -0.7814 0.1674 5669TIP3 OH271629 0.119 0.035 7.412 0.1557 0.2947 0.0853 5669TIP3 H171630 0.091 0.011 7.323 -2.3416 -0.8601 1.0887 5669TIP3 H271631 0.039 0.030 7.464 1.7866 -0.3394 2.6845 5670TIP3 OH271632 3.864 1.415 8.907 0.0643 -0.3322 0.0925 5670TIP3 H171633 3.788 1.470 8.890 -0.1672 -0.6859 -0.0426 5670TIP3 H271634 3.856 1.344 8.842 0.1974 -0.6761 0.4500 5671TIP3 OH271635 1.122 0.811 14.615 -0.2095 0.3529 -0.0629 5671TIP3 H171636 1.090 0.799 14.526 0.6044 0.0799 -0.3254 5671TIP3 H271637 1.056 0.771 14.671 -1.3745 1.6548 -0.4479 5672TIP3 OH271638 3.289 7.564 13.501 0.2148 0.1054 0.3709 5672TIP3 H171639 3.380 7.589 13.517 0.5674 -0.6015 -0.3914 5672TIP3 H271640 3.294 7.504 13.426 -0.8828 0.0698 0.3082 5673TIP3 OH271641 7.908 2.998 11.447 0.1584 0.5180 0.1847 5673TIP3 H171642 7.903 2.932 11.516 -0.4250 -1.4669 -1.6394 5673TIP3 H271643 7.999 2.996 11.418 -0.5706 -2.5158 -2.4840 5674TIP3 OH271644 0.934 0.330 9.273 -0.4882 -0.5690 0.4217 5674TIP3 H171645 0.863 0.377 9.316 0.4052 -0.3360 1.6989 5674TIP3 H271646 0.937 0.245 9.318 1.0925 0.0426 1.5679 5675TIP3 OH271647 3.161 8.716 7.452 0.4120 -0.0157 -0.1149 5675TIP3 H171648 3.168 8.625 7.481 2.5336 -0.2083 -1.0386 5675TIP3 H271649 3.073 8.721 7.414 -1.4967 -0.4269 3.7005 5676TIP3 OH271650 2.193 4.460 9.990 -0.5998 -0.1133 0.3274 5676TIP3 H171651 2.123 4.432 10.048 -0.5211 -1.3791 -0.1531 5676TIP3 H271652 2.261 4.394 10.000 0.4295 0.9358 0.5691 5677TIP3 OH271653 10.265 0.954 7.995 -0.4154 -0.3010 0.1365 5677TIP3 H171654 10.228 1.040 7.977 -0.0687 0.1911 1.6086 5677TIP3 H271655 10.235 0.933 8.083 -2.0655 -2.5763 -0.8532 5678TIP3 OH271656 11.306 7.192 12.761 0.0234 0.1200 -0.0777 5678TIP3 H171657 11.385 7.139 12.776 -0.2510 -0.9723 -2.1267 5678TIP3 H271658 11.267 7.200 12.848 1.1153 -1.3882 0.6163 5679TIP3 OH271659 1.438 2.834 14.339 -0.4879 -0.2173 0.1198 5679TIP3 H171660 1.524 2.820 14.300 -1.1883 2.5354 -2.8696 5679TIP3 H271661 1.453 2.825 14.433 2.9907 -0.1178 -0.2822 5680TIP3 OH271662 9.599 7.506 9.207 -0.1175 -0.5507 -0.0389 5680TIP3 H171663 9.579 7.414 9.192 0.2614 -0.4531 -1.2524 5680TIP3 H271664 9.675 7.523 9.152 -0.0562 0.4341 0.3377 5681TIP3 OH271665 10.710 8.547 7.716 -0.1857 -0.5927 0.6485 5681TIP3 H171666 10.751 8.588 7.792 -0.2798 0.3257 0.2220 5681TIP3 H271667 10.778 8.549 7.648 -0.5449 -0.1217 0.2912 5682TIP3 OH271668 1.187 10.101 12.254 0.0611 -0.1517 0.2041 5682TIP3 H171669 1.151 10.155 12.184 -1.2293 -1.0919 0.1039 5682TIP3 H271670 1.255 10.048 12.212 0.3880 0.4078 0.0197 5683TIP3 OH271671 6.843 3.124 8.850 0.3666 -0.0429 0.1281 5683TIP3 H171672 6.783 3.175 8.796 1.6070 0.4169 -0.8493 5683TIP3 H271673 6.807 3.035 8.848 -1.7011 0.6646 1.6726 5684TIP3 OH271674 9.431 4.595 13.818 0.3387 0.4062 -0.3258 5684TIP3 H171675 9.371 4.565 13.749 -0.5166 2.2012 -0.4278 5684TIP3 H271676 9.381 4.583 13.899 0.3836 0.5925 -0.2702 5685TIP3 OH271677 4.865 10.408 10.614 0.2171 0.0960 0.2148 5685TIP3 H171678 4.833 10.320 10.596 -0.1666 0.2154 0.3128 5685TIP3 H271679 4.911 10.400 10.698 0.1824 -0.0094 0.2233 5686TIP3 OH271680 7.201 2.606 8.197 -0.1581 0.1087 0.1825 5686TIP3 H171681 7.275 2.558 8.235 -0.1070 0.4206 0.4851 5686TIP3 H271682 7.234 2.695 8.186 0.2174 -0.2274 -1.7078 5687TIP3 OH271683 4.883 3.607 13.110 -0.0521 -0.0788 -0.3959 5687TIP3 H171684 4.950 3.671 13.087 -0.7710 0.9814 0.3599 5687TIP3 H271685 4.931 3.533 13.148 0.5991 1.6942 2.5412 5688TIP3 OH271686 4.467 5.899 11.230 0.0866 -0.1061 0.0655 5688TIP3 H171687 4.433 5.886 11.141 -0.6111 0.4364 0.2426 5688TIP3 H271688 4.562 5.893 11.220 0.0894 1.0264 -0.9245 5689TIP3 OH271689 6.025 10.532 12.064 -0.3700 0.1668 -0.1231 5689TIP3 H171690 6.104 10.559 12.017 -0.1561 0.7830 0.5679 5689TIP3 H271691 6.049 10.448 12.105 -1.1529 -1.3505 -2.5654 5690TIP3 OH271692 5.782 6.578 9.156 -0.7644 -0.5771 0.6462 5690TIP3 H171693 5.731 6.505 9.192 -1.8667 0.0233 0.3255 5690TIP3 H271694 5.720 6.650 9.149 0.0556 0.0858 -0.0468 5691TIP3 OH271695 0.952 10.720 9.935 -0.5355 -0.0804 -0.2484 5691TIP3 H171696 1.047 10.705 9.933 -0.3750 0.9540 -1.5053 5691TIP3 H271697 0.923 10.676 10.015 1.1304 0.2485 0.5952 5692TIP3 OH271698 2.908 2.532 8.602 0.3443 0.0115 0.1408 5692TIP3 H171699 2.860 2.594 8.656 1.0235 0.5929 0.0996 5692TIP3 H271700 2.993 2.574 8.588 0.5416 -0.5898 -0.5248 5693TIP3 OH271701 1.215 6.470 7.394 0.5237 0.4319 0.1149 5693TIP3 H171702 1.274 6.544 7.381 -0.1699 0.8682 -0.6380 5693TIP3 H271703 1.128 6.510 7.399 0.1725 -0.3064 -0.0058 5694TIP3 OH271704 0.088 2.692 14.643 -0.5816 0.6213 0.0523 5694TIP3 H171705 0.130 2.760 14.696 -0.3555 1.8116 -1.5662 5694TIP3 H271706 0.086 2.729 14.554 -2.6780 -0.4796 -0.4229 5695TIP3 OH271707 2.856 5.937 8.867 -0.5598 0.0460 -1.0791 5695TIP3 H171708 2.780 5.951 8.812 -1.9972 -2.2343 0.1758 5695TIP3 H271709 2.882 5.846 8.852 0.2844 -0.0144 0.4436 5696TIP3 OH271710 11.224 10.318 8.055 0.1548 -0.0753 -0.4580 5696TIP3 H171711 11.175 10.285 8.131 0.1544 -0.6382 -0.6942 5696TIP3 H271712 11.197 10.409 8.046 0.5822 0.1684 0.5694 5697TIP3 OH271713 1.071 9.674 11.333 -0.0535 0.8069 0.1893 5697TIP3 H171714 1.088 9.746 11.273 -0.7872 0.0046 -1.0215 5697TIP3 H271715 0.978 9.683 11.356 -0.2816 -0.0333 -0.3702 5698TIP3 OH271716 2.764 4.449 8.954 -0.6126 -0.0349 -0.3852 5698TIP3 H171717 2.849 4.450 8.912 -0.9135 1.3077 -1.0211 5698TIP3 H271718 2.779 4.490 9.039 -0.3464 -1.1942 0.1524 5699TIP3 OH271719 7.522 3.399 8.807 -0.5582 -0.2263 0.3480 5699TIP3 H171720 7.615 3.406 8.785 -0.1574 1.4228 2.2860 5699TIP3 H271721 7.519 3.336 8.878 -1.0106 -0.7085 -0.0960 5700TIP3 OH271722 5.422 7.791 13.337 -0.7077 -0.1109 -0.0710 5700TIP3 H171723 5.388 7.879 13.321 -1.7050 -0.0084 2.2474 5700TIP3 H271724 5.394 7.741 13.260 -0.8481 1.3847 -1.0407 5701TIP3 OH271725 1.780 9.074 9.717 0.5649 0.3817 0.1701 5701TIP3 H171726 1.790 8.991 9.672 -0.1385 0.9247 -1.0546 5701TIP3 H271727 1.865 9.090 9.759 1.6549 0.3659 -1.9039 5702TIP3 OH271728 7.402 5.693 7.652 -0.4661 -0.1978 0.3078 5702TIP3 H171729 7.450 5.620 7.614 -0.5223 -0.2539 0.3451 5702TIP3 H271730 7.354 5.655 7.726 -1.0635 -0.2690 -0.1115 5703TIP3 OH271731 10.660 9.899 9.122 -0.1628 0.5146 0.8277 5703TIP3 H171732 10.686 9.990 9.106 0.2132 0.3993 0.7811 5703TIP3 H271733 10.698 9.877 9.207 0.2687 0.2051 0.5582 5704TIP3 OH271734 2.837 7.585 14.337 0.2003 -0.2614 0.2809 5704TIP3 H171735 2.907 7.520 14.334 1.0051 0.4260 2.3653 5704TIP3 H271736 2.821 7.599 14.430 -1.8204 0.5791 -0.1425 5705TIP3 OH271737 1.047 10.161 7.346 -0.3657 -0.6435 0.5898 5705TIP3 H171738 1.001 10.238 7.378 -1.0296 -0.7622 -0.0194 5705TIP3 H271739 1.113 10.195 7.285 -0.4804 -0.5344 0.5254 5706TIP3 OH271740 9.079 8.070 9.262 0.0456 -0.0128 0.3000 5706TIP3 H171741 9.148 8.042 9.202 -0.2937 1.3196 -0.7575 5706TIP3 H271742 9.123 8.132 9.321 -0.0308 0.0682 0.2713 5707TIP3 OH271743 8.561 10.097 10.230 0.2053 -0.2128 -0.2386 5707TIP3 H171744 8.540 10.093 10.137 2.5912 1.3196 -0.9531 5707TIP3 H271745 8.542 10.187 10.255 1.2755 -0.0973 0.2477 5708TIP3 OH271746 4.449 1.706 11.956 -0.2377 0.3253 0.0768 5708TIP3 H171747 4.407 1.760 11.889 0.3676 1.8761 0.8932 5708TIP3 H271748 4.403 1.728 12.037 0.6515 0.3612 0.5846 5709TIP3 OH271749 6.192 7.940 10.870 0.7164 0.3880 -0.0395 5709TIP3 H171750 6.228 8.000 10.935 -2.1147 2.8605 -0.5455 5709TIP3 H271751 6.204 7.985 10.787 -2.6081 1.0511 -0.3029 5710TIP3 OH271752 8.855 5.101 11.209 -0.1776 0.4447 0.6027 5710TIP3 H171753 8.850 5.088 11.115 -0.7918 -0.3586 0.7378 5710TIP3 H271754 8.947 5.081 11.231 0.2631 1.7552 0.0302 5711TIP3 OH271755 10.339 9.409 8.850 -0.3173 -0.4029 0.0811 5711TIP3 H171756 10.424 9.426 8.810 0.3896 -0.3913 1.5017 5711TIP3 H271757 10.282 9.478 8.817 -0.6167 -2.0390 -3.1545 5712TIP3 OH271758 3.808 2.136 9.284 -0.3505 0.3010 -0.0454 5712TIP3 H171759 3.732 2.161 9.231 -0.1054 -0.6275 -0.8641 5712TIP3 H271760 3.866 2.213 9.280 -1.1194 0.9090 0.3616 5713TIP3 OH271761 5.768 6.060 10.342 0.2510 -0.1304 0.2544 5713TIP3 H171762 5.734 6.027 10.258 -0.7614 -0.6609 0.8492 5713TIP3 H271763 5.862 6.048 10.336 0.4382 1.7748 -1.6234 5714TIP3 OH271764 2.826 11.146 9.303 0.2691 -1.0554 -0.0672 5714TIP3 H171765 2.881 11.208 9.351 -0.6474 0.3201 -0.7370 5714TIP3 H271766 2.737 11.178 9.315 -0.1985 -2.0308 -0.7565 5715TIP3 OH271767 0.552 3.429 11.013 0.1212 0.2447 0.3151 5715TIP3 H171768 0.576 3.513 11.052 1.0176 1.2818 -2.2313 5715TIP3 H271769 0.624 3.409 10.953 -0.8922 -1.4821 -0.3998 5716TIP3 OH271770 5.867 6.791 12.243 0.2255 0.2730 0.0311 5716TIP3 H171771 5.798 6.849 12.209 1.7436 2.2870 0.1429 5716TIP3 H271772 5.930 6.787 12.171 0.8905 0.0662 0.6235 5717TIP3 OH271773 3.521 2.045 8.084 -0.1772 0.2613 -0.4093 5717TIP3 H171774 3.616 2.035 8.074 -0.1006 0.4643 0.1161 5717TIP3 H271775 3.486 2.022 7.998 0.3234 -0.1268 -0.5139 5718TIP3 OH271776 5.378 0.183 7.063 0.3282 -0.6906 -0.7263 5718TIP3 H171777 5.395 0.093 7.090 1.2644 -0.2536 0.2479 5718TIP3 H271778 5.462 0.227 7.076 -0.1208 0.3232 -1.1854 5719TIP3 OH271779 0.293 6.202 7.584 -0.0254 0.0127 0.1977 5719TIP3 H171780 0.264 6.283 7.625 -0.1506 0.0922 -0.0468 5719TIP3 H271781 0.271 6.134 7.648 2.3631 0.3991 1.5054 5720TIP3 OH271782 1.238 7.392 9.133 0.1291 0.3077 -0.0310 5720TIP3 H171783 1.239 7.476 9.180 -0.3692 0.9871 -1.1822 5720TIP3 H271784 1.145 7.370 9.124 0.1736 0.5680 -1.3052 5721TIP3 OH271785 5.940 1.898 7.658 0.2618 0.3614 0.6549 5721TIP3 H171786 5.936 1.888 7.563 -0.4155 2.6703 0.3967 5721TIP3 H271787 5.911 1.987 7.674 0.4175 0.0333 3.0492 5722TIP3 OH271788 3.228 6.030 13.099 0.3581 -0.8142 0.4661 5722TIP3 H171789 3.205 6.109 13.050 0.6386 -1.1310 -0.1875 5722TIP3 H271790 3.144 5.987 13.115 0.4302 -2.2186 -2.3428 5723TIP3 OH271791 7.473 9.734 8.333 -0.1430 0.3012 0.5657 5723TIP3 H171792 7.446 9.644 8.312 1.5143 -0.2549 0.7133 5723TIP3 H271793 7.392 9.777 8.362 -0.8191 -1.3739 1.2773 5724TIP3 OH271794 5.476 9.114 12.609 -0.7258 -0.2360 0.1194 5724TIP3 H171795 5.502 9.144 12.521 -0.8907 0.7767 0.3955 5724TIP3 H271796 5.380 9.120 12.608 -0.7069 0.1493 0.4910 5725TIP3 OH271797 1.125 8.338 11.321 0.0542 0.2042 -0.2809 5725TIP3 H171798 1.216 8.342 11.350 0.4454 -0.9256 -1.2428 5725TIP3 H271799 1.089 8.424 11.341 1.1404 0.4417 0.7232 5726TIP3 OH271800 7.059 10.457 14.098 -0.1274 -0.8691 -0.0666 5726TIP3 H171801 7.059 10.543 14.138 0.7251 -0.7178 -0.3759 5726TIP3 H271802 6.976 10.454 14.049 -0.0963 -0.1671 -0.1770 5727TIP3 OH271803 6.763 11.229 12.678 0.8000 -0.3446 0.0613 5727TIP3 H171804 6.706 11.220 12.602 0.5654 0.7106 0.0961 5727TIP3 H271805 6.816 11.306 12.660 0.7541 -0.0916 0.9496 5728TIP3 OH271806 2.424 4.141 10.281 0.3566 0.7559 0.0659 5728TIP3 H171807 2.438 4.048 10.300 0.4341 1.3161 3.4758 5728TIP3 H271808 2.510 4.181 10.292 -0.1549 1.5529 1.4761 5729TIP3 OH271809 3.785 0.022 9.988 -0.0553 -0.4524 0.5304 5729TIP3 H171810 3.701 -0.024 9.989 -0.6763 0.6484 0.7015 5729TIP3 H271811 3.766 0.105 9.944 1.3098 -0.8403 -0.8549 5730TIP3 OH271812 6.022 6.090 10.781 -0.1086 0.5125 -0.4391 5730TIP3 H171813 5.965 6.160 10.813 0.8914 0.2309 2.1879 5730TIP3 H271814 6.096 6.089 10.842 0.8619 -1.5752 -1.5386 5731TIP3 OH271815 10.464 8.726 12.342 0.0602 -0.1988 -0.3099 5731TIP3 H171816 10.486 8.657 12.279 1.3468 0.2894 -0.4274 5731TIP3 H271817 10.497 8.693 12.426 -0.8610 -0.4600 -0.0377 5732TIP3 OH271818 1.027 0.991 10.603 0.3682 -0.5807 -0.1002 5732TIP3 H171819 1.093 1.060 10.602 0.0251 -0.2328 0.7928 5732TIP3 H271820 1.060 0.926 10.542 1.0346 0.0570 -0.4343 5733TIP3 OH271821 9.031 0.457 10.090 -0.2607 -0.0310 0.2799 5733TIP3 H171822 9.108 0.506 10.119 -1.0557 0.3935 1.7928 5733TIP3 H271823 8.963 0.480 10.153 -1.4497 -0.9212 -0.6261 5734TIP3 OH271824 6.387 7.570 7.742 -0.3499 -0.1219 -0.2911 5734TIP3 H171825 6.337 7.503 7.790 0.9040 -1.0241 -0.2048 5734TIP3 H271826 6.452 7.601 7.805 -1.8345 2.3139 0.1767 5735TIP3 OH271827 9.076 1.246 9.044 0.4856 0.4102 -0.4381 5735TIP3 H171828 8.987 1.255 9.011 0.4567 2.3523 0.0386 5735TIP3 H271829 9.090 1.151 9.052 -1.6595 0.0725 -0.1841 5736TIP3 OH271830 2.516 9.923 8.512 0.4051 -0.5363 -0.2127 5736TIP3 H171831 2.532 9.963 8.597 -2.1594 0.7553 -0.2539 5736TIP3 H271832 2.527 9.829 8.528 -0.1933 -0.3420 1.5992 5737TIP3 OH271833 4.615 7.351 12.724 0.1735 0.3358 -0.0034 5737TIP3 H171834 4.594 7.435 12.683 -2.5342 0.3224 1.1411 5737TIP3 H271835 4.668 7.305 12.659 -0.1393 2.0599 -1.5542 5738TIP3 OH271836 10.406 0.020 7.812 0.0100 -0.2121 0.4149 5738TIP3 H171837 10.348 0.060 7.748 -2.0965 0.0374 2.3451 5738TIP3 H271838 10.406 -0.073 7.791 -0.4114 -0.1006 -0.0873 5739TIP3 OH271839 4.186 4.038 9.849 0.0400 -0.2444 0.6605 5739TIP3 H171840 4.126 4.106 9.818 -0.5766 -1.1260 -0.0988 5739TIP3 H271841 4.271 4.083 9.856 -0.4895 0.7718 0.8420 5740TIP3 OH271842 0.722 5.078 14.013 -0.4759 -0.0474 0.6278 5740TIP3 H171843 0.655 5.021 14.050 -0.5980 0.6970 1.5768 5740TIP3 H271844 0.800 5.062 14.067 -0.5679 0.8180 1.0372 5741TIP3 OH271845 3.057 10.348 11.748 0.0448 -0.4812 0.0826 5741TIP3 H171846 2.963 10.368 11.748 0.2770 0.7710 0.8944 5741TIP3 H271847 3.070 10.293 11.671 -1.0832 0.7483 -1.0407 5742TIP3 OH271848 6.517 1.357 10.463 -0.2594 -0.2104 -0.1581 5742TIP3 H171849 6.471 1.359 10.547 -0.0732 -0.0813 -0.0580 5742TIP3 H271850 6.606 1.387 10.483 -0.5350 0.9911 -0.5948 5743TIP3 OH271851 3.190 8.715 9.986 -0.4077 -0.2451 -0.0575 5743TIP3 H171852 3.207 8.734 10.078 -0.9455 -0.1257 0.0211 5743TIP3 H271853 3.159 8.797 9.950 -0.6016 -0.4000 -0.2463 5744TIP3 OH271854 3.251 3.439 7.550 0.2469 -0.3117 -0.1384 5744TIP3 H171855 3.304 3.467 7.625 -0.2985 2.2184 -0.6117 5744TIP3 H271856 3.187 3.509 7.538 -0.2210 -1.0497 -2.4671 5745TIP3 OH271857 3.692 10.197 10.679 -0.4521 -0.1069 0.2548 5745TIP3 H171858 3.782 10.213 10.652 -1.0588 0.2890 -1.7249 5745TIP3 H271859 3.658 10.284 10.702 -1.2586 0.3058 -2.2477 5746TIP3 OH271860 9.256 11.432 12.529 -0.3316 -0.2291 -0.4260 5746TIP3 H171861 9.342 11.451 12.567 -0.1967 -0.0502 -0.8228 5746TIP3 H271862 9.194 11.460 12.596 -0.0712 -1.4053 0.3543 5747TIP3 OH271863 5.761 4.547 11.322 0.0097 -0.2086 -0.0049 5747TIP3 H171864 5.799 4.488 11.257 0.1632 -0.8896 0.6883 5747TIP3 H271865 5.671 4.560 11.293 -0.5825 -2.2028 0.7435 5748TIP3 OH271866 3.241 3.692 12.793 -0.0609 0.1351 -0.0551 5748TIP3 H171867 3.176 3.714 12.727 -0.9784 1.9397 1.3726 5748TIP3 H271868 3.207 3.612 12.834 0.6512 -1.1600 -1.8464 5749TIP3 OH271869 9.809 6.773 11.983 -0.4478 0.2896 0.0064 5749TIP3 H171870 9.792 6.693 11.933 -0.4889 -0.6359 1.4520 5749TIP3 H271871 9.726 6.820 11.983 -0.3686 0.4563 -1.0273 5750TIP3 OH271872 2.454 2.880 9.469 0.0614 0.1598 -0.2551 5750TIP3 H171873 2.455 2.966 9.427 -1.7809 0.0396 -0.6642 5750TIP3 H271874 2.409 2.895 9.552 -0.1419 -0.3804 -0.2651 5751TIP3 OH271875 7.133 8.808 10.563 -0.6217 -0.2204 -0.5422 5751TIP3 H171876 7.057 8.833 10.617 1.3162 -0.8593 2.7341 5751TIP3 H271877 7.097 8.744 10.501 -2.8065 -0.5300 0.8994 5752TIP3 OH271878 4.635 2.858 10.226 -0.1213 -0.1740 0.0337 5752TIP3 H171879 4.605 2.864 10.316 0.6925 1.1625 0.2445 5752TIP3 H271880 4.600 2.937 10.184 0.9339 0.0947 -0.3639 5753TIP3 OH271881 9.938 10.746 12.373 0.0665 0.1382 0.0247 5753TIP3 H171882 9.975 10.781 12.454 -0.0790 0.8139 -0.1949 5753TIP3 H271883 9.852 10.787 12.366 -0.5434 -1.0408 0.2731 5754TIP3 OH271884 4.069 0.577 8.130 0.5924 0.3390 -0.1643 5754TIP3 H171885 4.041 0.613 8.214 1.4367 1.8649 -0.5154 5754TIP3 H271886 4.035 0.638 8.065 2.3276 0.7179 -0.7542 5755TIP3 OH271887 6.392 3.856 7.556 -0.8159 -0.5694 0.1895 5755TIP3 H171888 6.419 3.821 7.641 -0.7762 -0.5802 0.1725 5755TIP3 H271889 6.299 3.835 7.549 -1.4826 1.6314 1.3582 5756TIP3 OH271890 0.794 7.348 14.418 0.4544 0.2899 0.0277 5756TIP3 H171891 0.755 7.261 14.419 -1.1835 0.9779 -0.2282 5756TIP3 H271892 0.753 7.393 14.492 0.2144 1.2562 -0.6719 5757TIP3 OH271893 3.041 6.189 12.545 -0.2917 0.0168 0.0052 5757TIP3 H171894 3.011 6.222 12.629 -2.1230 2.0294 -1.3266 5757TIP3 H271895 2.968 6.136 12.513 0.5143 -1.0031 -0.2032 5758TIP3 OH271896 7.269 3.520 8.898 -0.2223 -0.2865 0.4468 5758TIP3 H171897 7.324 3.467 8.956 1.8839 1.5361 0.2089 5758TIP3 H271898 7.321 3.531 8.819 -1.8784 -0.3295 -0.6917 5759TIP3 OH271899 4.132 0.791 7.634 -0.1603 -0.7201 -0.2155 5759TIP3 H171900 4.142 0.880 7.669 1.3764 -1.5527 1.6276 5759TIP3 H271901 4.130 0.803 7.539 -0.3510 1.3040 -0.0034 5760TIP3 OH271902 11.098 6.744 13.642 0.1862 0.1432 0.3197 5760TIP3 H171903 11.127 6.718 13.555 0.8049 -0.4607 0.6921 5760TIP3 H271904 11.003 6.751 13.636 0.2483 0.3796 -0.4677 5761TIP3 OH271905 5.136 10.503 9.940 -0.5509 -0.2572 0.0795 5761TIP3 H171906 5.094 10.484 9.856 0.7370 0.7072 -0.8208 5761TIP3 H271907 5.067 10.544 9.992 -1.4870 -1.2510 -0.3274 5762TIP3 OH271908 7.009 7.526 13.462 -0.2466 -0.5347 -0.3614 5762TIP3 H171909 7.076 7.573 13.512 -0.7338 1.0851 -1.1519 5762TIP3 H271910 6.977 7.459 13.522 -0.6235 1.1673 1.4290 5763TIP3 OH271911 2.359 9.371 7.614 0.0266 0.4017 0.7193 5763TIP3 H171912 2.384 9.417 7.534 -0.1568 -0.0874 0.3698 5763TIP3 H271913 2.386 9.280 7.599 0.6482 0.4463 1.5136 5764TIP3 OH271914 3.725 0.122 12.343 0.1042 0.3966 -0.1256 5764TIP3 H171915 3.776 0.124 12.262 0.5137 -1.1596 0.0470 5764TIP3 H271916 3.676 0.204 12.343 2.9786 2.2527 -0.0458 5765TIP3 OH271917 4.236 4.649 12.370 -0.5743 0.1350 -0.2457 5765TIP3 H171918 4.169 4.673 12.435 -0.0609 0.4588 0.1765 5765TIP3 H271919 4.218 4.705 12.295 -0.7960 0.2014 -0.1427 5766TIP3 OH271920 7.862 10.901 7.636 -0.2011 -0.3409 -0.2812 5766TIP3 H171921 7.936 10.906 7.696 0.9406 -0.3992 -1.6280 5766TIP3 H271922 7.898 10.859 7.557 -0.8120 2.3623 -2.1557 5767TIP3 OH271923 8.577 2.484 14.048 -0.7905 0.0132 0.7834 5767TIP3 H171924 8.670 2.468 14.033 0.3845 2.9593 3.6524 5767TIP3 H271925 8.556 2.433 14.126 -0.9582 0.9225 1.3520 5768TIP3 OH271926 6.539 10.817 7.956 -0.2961 -0.0590 -0.3289 5768TIP3 H171927 6.483 10.856 8.024 0.1783 1.5679 -0.8319 5768TIP3 H271928 6.481 10.803 7.882 -0.7134 -1.4178 0.2096 5769TIP3 OH271929 7.142 5.393 11.278 0.0432 0.3437 0.0137 5769TIP3 H171930 7.218 5.440 11.313 0.9110 -2.1805 1.7823 5769TIP3 H271931 7.086 5.378 11.354 -1.2387 0.3456 -0.8981 5770TIP3 OH271932 10.142 8.179 11.202 0.5340 -0.2272 0.0514 5770TIP3 H171933 10.223 8.220 11.230 0.4578 0.6312 -0.9111 5770TIP3 H271934 10.104 8.142 11.282 1.4590 0.0806 0.6423 5771TIP3 OH271935 5.217 1.869 10.553 0.0650 -0.0652 -0.0935 5771TIP3 H171936 5.129 1.896 10.577 -0.5851 -2.2552 0.2039 5771TIP3 H271937 5.215 1.862 10.457 -0.1887 -0.3628 -0.0703 5772TIP3 OH271938 2.435 10.589 8.675 0.5481 0.0455 0.1476 5772TIP3 H171939 2.478 10.674 8.683 2.4815 -0.9052 0.5499 5772TIP3 H271940 2.342 10.607 8.689 0.6959 2.2834 -1.1910 5773TIP3 OH271941 3.508 3.123 9.944 0.1778 0.0479 -0.0001 5773TIP3 H171942 3.583 3.077 9.980 0.4876 1.1078 0.7763 5773TIP3 H271943 3.433 3.089 9.992 0.4129 0.3727 0.6146 5774TIP3 OH271944 4.107 6.674 10.988 0.2758 -0.3278 0.5305 5774TIP3 H171945 4.197 6.646 11.002 -0.3582 -3.0905 -0.2285 5774TIP3 H271946 4.092 6.657 10.895 -0.4062 2.2552 0.0909 5775TIP3 OH271947 2.243 10.234 11.847 -0.1103 -0.0966 -0.1336 5775TIP3 H171948 2.194 10.187 11.914 -1.2734 -0.1808 -1.0085 5775TIP3 H271949 2.184 10.305 11.821 -0.3637 -0.9849 -2.1576 5776TIP3 OH271950 4.382 8.316 14.472 -0.4882 0.0278 -0.1826 5776TIP3 H171951 4.389 8.256 14.546 2.1779 -0.6241 -0.8646 5776TIP3 H271952 4.349 8.261 14.400 2.2351 -0.8328 -0.8882 5777TIP3 OH271953 5.874 6.793 13.317 0.0772 0.1114 0.5527 5777TIP3 H171954 5.781 6.791 13.295 0.4712 -0.3392 -1.2016 5777TIP3 H271955 5.901 6.701 13.315 0.4681 0.1890 1.5698 5778TIP3 OH271956 0.695 6.951 12.342 0.7214 -0.1865 -0.2599 5778TIP3 H171957 0.766 6.996 12.295 2.0854 -0.8219 1.1215 5778TIP3 H271958 0.728 6.940 12.431 -0.4416 -2.0396 -0.0113 5779TIP3 OH271959 2.309 3.315 12.962 -0.3037 -0.0319 0.1778 5779TIP3 H171960 2.229 3.272 12.991 0.6302 -0.7328 1.9042 5779TIP3 H271961 2.321 3.287 12.872 -0.0154 -3.0959 1.0443 5780TIP3 OH271962 6.059 6.018 13.909 0.3984 0.0132 0.2181 5780TIP3 H171963 6.080 6.089 13.848 -0.4991 -1.0341 -1.3608 5780TIP3 H271964 5.970 6.038 13.939 0.7462 0.3950 1.0214 5781TIP3 OH271965 7.670 1.082 14.488 -0.5316 0.1037 -0.0787 5781TIP3 H171966 7.746 1.055 14.540 -0.5803 0.2220 0.0523 5781TIP3 H271967 7.662 1.014 14.422 -0.1143 0.2509 -0.2920 5782TIP3 OH271968 10.510 5.665 10.358 0.4389 -0.4010 -0.5432 5782TIP3 H171969 10.511 5.590 10.298 -0.3288 -1.7185 0.9916 5782TIP3 H271970 10.487 5.627 10.443 -1.8409 1.8270 -0.0490 5783TIP3 OH271971 0.422 9.815 9.970 0.3753 1.0069 0.1427 5783TIP3 H171972 0.339 9.808 10.017 -0.7183 0.0773 -1.7941 5783TIP3 H271973 0.480 9.753 10.014 -0.9761 -0.7085 -0.3877 5784TIP3 OH271974 1.751 8.375 12.120 -0.5531 -0.3464 -0.0093 5784TIP3 H171975 1.673 8.429 12.126 0.1327 0.6474 0.2184 5784TIP3 H271976 1.808 8.407 12.190 0.8772 0.3129 -1.4172 5785TIP3 OH271977 0.850 3.474 8.482 0.1794 -0.3752 -0.0233 5785TIP3 H171978 0.829 3.492 8.573 0.9357 -1.5202 0.3945 5785TIP3 H271979 0.876 3.560 8.446 -0.3737 0.1268 0.7537 5786TIP3 OH271980 1.742 7.419 10.086 0.0850 -0.0687 -0.1341 5786TIP3 H171981 1.718 7.425 10.178 -1.8204 -1.4168 -0.4731 5786TIP3 H271982 1.831 7.385 10.086 0.3669 0.6255 1.2043 5787TIP3 OH271983 2.885 8.980 13.798 -0.6785 -0.3145 0.2598 5787TIP3 H171984 2.976 8.967 13.774 -0.7942 -1.2039 0.2926 5787TIP3 H271985 2.874 9.075 13.799 -0.3397 -0.2107 -1.9341 5788TIP3 OH271986 10.948 8.698 10.819 -0.0632 -0.0545 0.1401 5788TIP3 H171987 11.029 8.749 10.827 -0.1639 0.0010 0.8716 5788TIP3 H271988 10.917 8.717 10.731 2.0690 -2.1107 -1.2058 5789TIP3 OH271989 4.392 6.644 11.300 0.3415 -0.3173 -0.3079 5789TIP3 H171990 4.375 6.612 11.211 -1.2118 0.6805 -0.4175 5789TIP3 H271991 4.375 6.569 11.357 -1.1175 -0.3109 -0.7047 5790TIP3 OH271992 7.130 8.181 10.069 -0.1700 -0.1592 -0.2085 5790TIP3 H171993 7.223 8.198 10.086 0.4122 -2.7301 -0.3549 5790TIP3 H271994 7.123 8.183 9.974 0.3074 -2.2442 -0.3311 5791TIP3 OH271995 1.375 1.194 7.533 -0.0537 0.1855 -0.2800 5791TIP3 H171996 1.429 1.264 7.569 2.0834 -1.5376 0.1264 5791TIP3 H271997 1.287 1.231 7.527 0.5921 2.2556 1.6772 5792TIP3 OH271998 8.674 9.128 9.926 -0.7163 -0.7669 0.2043 5792TIP3 H171999 8.743 9.076 9.966 0.2316 1.4199 1.6067 5792TIP3 H272000 8.616 9.151 9.999 -1.3140 -0.1844 -0.4412 5793TIP3 OH272001 2.899 9.487 11.065 0.1625 0.4062 -0.3616 5793TIP3 H172002 2.811 9.450 11.068 0.8147 -1.1599 0.8773 5793TIP3 H272003 2.887 9.580 11.085 -1.1085 0.0057 0.8633 5794TIP3 OH272004 4.460 7.694 8.832 0.3347 -0.0018 -0.5101 5794TIP3 H172005 4.525 7.698 8.902 0.4428 -1.3112 -0.5089 5794TIP3 H272006 4.480 7.612 8.785 0.2909 0.8471 -2.0919 5795TIP3 OH272007 5.679 8.615 8.866 -0.0648 0.7045 -0.5803 5795TIP3 H172008 5.730 8.559 8.808 -0.3474 -2.0393 1.6120 5795TIP3 H272009 5.744 8.669 8.910 0.5646 0.0407 -0.6713 5796TIP3 OH272010 0.881 4.439 8.548 0.7109 -0.5672 0.1822 5796TIP3 H172011 0.898 4.435 8.454 1.3702 -0.4968 0.2951 5796TIP3 H272012 0.817 4.369 8.563 1.0207 -0.9448 -0.2312 5797TIP3 OH272013 0.641 10.316 8.233 -0.0181 0.5430 -0.1868 5797TIP3 H172014 0.736 10.320 8.239 0.0066 1.9447 -0.9823 5797TIP3 H272015 0.620 10.369 8.156 -1.4801 0.8767 0.4090 5798TIP3 OH272016 2.941 5.617 10.391 0.2122 -0.0406 -0.3559 5798TIP3 H172017 3.004 5.628 10.463 -0.9005 2.6531 0.3186 5798TIP3 H272018 2.966 5.534 10.350 1.6140 -1.1011 2.3986 5799TIP3 OH272019 10.212 10.211 12.801 -0.1088 -0.0181 -0.0572 5799TIP3 H172020 10.144 10.151 12.830 -0.5196 0.3915 -0.1568 5799TIP3 H272021 10.185 10.296 12.835 -0.8570 0.5755 -1.9787 5800TIP3 OH272022 3.803 7.557 14.705 0.1997 0.2865 0.1979 5800TIP3 H172023 3.896 7.538 14.718 0.5970 0.6847 -1.7757 5800TIP3 H272024 3.785 7.528 14.615 -1.0704 2.0438 -0.1559 5801TIP3 OH272025 6.791 7.510 12.981 0.0650 -0.3682 0.3059 5801TIP3 H172026 6.700 7.522 12.952 -0.3998 -2.2983 0.8573 5801TIP3 H272027 6.815 7.595 13.018 -0.0523 1.5643 -3.5472 5802TIP3 OH272028 5.966 10.839 8.538 -0.3345 0.1751 0.2729 5802TIP3 H172029 5.924 10.886 8.467 -1.6564 -1.0147 0.2243 5802TIP3 H272030 5.998 10.907 8.596 2.8000 1.3277 -2.4630 5803TIP3 OH272031 10.903 10.876 13.275 -0.2666 0.2848 0.3256 5803TIP3 H172032 10.893 10.854 13.183 -0.6084 1.5136 0.0518 5803TIP3 H272033 10.903 10.971 13.278 -0.4166 0.2741 1.6142 5804TIP3 OH272034 11.134 7.956 12.811 0.1908 0.0231 0.5741 5804TIP3 H172035 11.130 7.981 12.719 0.3415 0.2256 0.6219 5804TIP3 H272036 11.208 7.895 12.816 0.7243 0.6733 0.7130 5805TIP3 OH272037 6.506 8.827 12.486 0.0326 0.7496 -0.4899 5805TIP3 H172038 6.454 8.904 12.461 -0.8919 0.7164 1.1634 5805TIP3 H272039 6.594 8.860 12.501 -0.7035 1.8826 1.8287 5806TIP3 OH272040 4.819 10.513 13.005 0.2963 0.0444 0.2183 5806TIP3 H172041 4.889 10.572 13.034 -1.4566 2.9052 -0.9474 5806TIP3 H272042 4.830 10.508 12.910 -0.3776 -0.4683 0.1610 5807TIP3 OH272043 3.065 0.174 12.585 0.1202 -0.0980 -0.0216 5807TIP3 H172044 3.092 0.083 12.602 -0.7712 -0.5143 -0.7467 5807TIP3 H272045 3.127 0.204 12.518 -0.7590 -0.8457 -1.2233 5808TIP3 OH272046 6.126 1.706 9.742 -0.0788 0.2071 -0.3525 5808TIP3 H172047 6.072 1.775 9.781 -0.0353 0.9359 -1.5238 5808TIP3 H272048 6.210 1.713 9.787 -1.3506 -2.0526 2.7247 5809TIP3 OH272049 10.006 7.825 13.449 -0.1463 -0.0306 -0.1042 5809TIP3 H172050 10.076 7.811 13.386 0.9536 1.5835 0.6866 5809TIP3 H272051 10.050 7.862 13.526 -1.6294 -0.6919 1.1151 5810TIP3 OH272052 10.972 4.025 9.694 -0.0402 -0.4654 -0.0716 5810TIP3 H172053 10.930 4.106 9.664 1.5648 0.9781 1.3753 5810TIP3 H272054 10.986 3.974 9.614 0.6570 1.5561 -1.3144 5811TIP3 OH272055 2.905 7.716 7.256 0.3383 0.0042 0.0443 5811TIP3 H172056 2.846 7.732 7.182 0.5787 -0.4900 -0.2530 5811TIP3 H272057 2.887 7.788 7.316 0.9363 1.0484 -0.9848 5812TIP3 OH272058 3.271 2.082 8.830 0.0796 -0.1880 -0.4522 5812TIP3 H172059 3.201 2.073 8.765 -0.5217 1.1609 -0.0347 5812TIP3 H272060 3.322 2.002 8.822 -1.4884 -1.2030 -0.8157 5813TIP3 OH272061 4.705 0.436 14.671 0.1746 -0.0791 0.5890 5813TIP3 H172062 4.712 0.353 14.717 0.3283 -0.8191 -0.7068 5813TIP3 H272063 4.738 0.501 14.732 2.6604 -1.3138 0.6755 5814TIP3 OH272064 7.542 2.012 9.905 -0.4314 0.1802 0.1492 5814TIP3 H172065 7.448 2.009 9.890 -0.0868 -0.7930 -2.2710 5814TIP3 H272066 7.581 2.001 9.819 1.9150 -0.9207 1.2437 5815TIP3 OH272067 3.272 8.204 13.033 -0.1516 -0.0632 0.2459 5815TIP3 H172068 3.361 8.236 13.018 0.1810 -1.7607 -1.9120 5815TIP3 H272069 3.264 8.201 13.128 1.4135 1.8355 0.5138 5816TIP3 OH272070 1.356 0.910 8.676 -0.0566 0.0648 -0.1869 5816TIP3 H172071 1.367 0.923 8.770 -0.3100 -0.1574 -0.1251 5816TIP3 H272072 1.423 0.846 8.653 -0.1911 -0.1076 -0.1015 5817TIP3 OH272073 4.368 5.904 7.902 -0.3482 0.7661 0.7908 5817TIP3 H172074 4.277 5.875 7.901 -0.1530 0.0710 -0.9576 5817TIP3 H272075 4.411 5.850 7.968 -0.0035 -3.1334 -2.2946 5818TIP3 OH272076 6.495 5.173 9.270 -0.1984 0.1442 0.2960 5818TIP3 H172077 6.471 5.080 9.272 1.2255 -0.2346 0.4951 5818TIP3 H272078 6.417 5.218 9.304 -1.2734 -0.8781 -0.7255 5819TIP3 OH272079 0.617 10.843 10.286 0.0319 -0.2428 -0.2760 5819TIP3 H172080 0.601 10.766 10.341 0.4093 -0.9159 -1.0817 5819TIP3 H272081 0.662 10.905 10.344 -1.7141 0.0367 0.8396 5820TIP3 OH272082 4.052 1.408 10.566 -0.2432 -0.3706 -0.2866 5820TIP3 H172083 4.059 1.342 10.635 1.3523 1.3743 1.3437 5820TIP3 H272084 3.966 1.447 10.578 -0.8805 -1.5501 -0.7677 5821TIP3 OH272085 7.350 11.417 8.862 -0.0488 -0.0801 -0.4968 5821TIP3 H172086 7.315 11.408 8.950 -1.0079 -0.9282 -0.9418 5821TIP3 H272087 7.361 11.511 8.850 0.0920 0.0438 0.5191 5822TIP3 OH272088 7.397 6.178 13.216 -0.2500 -0.2861 0.2120 5822TIP3 H172089 7.450 6.236 13.161 -0.9300 -0.4210 -0.6046 5822TIP3 H272090 7.317 6.162 13.165 -0.1481 -1.8135 0.4797 5823TIP3 OH272091 10.640 3.437 11.675 0.2679 0.0793 0.3099 5823TIP3 H172092 10.558 3.451 11.628 0.0215 -0.1981 0.6533 5823TIP3 H272093 10.620 3.457 11.766 0.7018 0.4551 0.3264 5824TIP3 OH272094 2.119 9.476 12.183 0.4364 -0.2462 -0.1525 5824TIP3 H172095 2.129 9.461 12.089 0.9132 1.2679 -0.3638 5824TIP3 H272096 2.112 9.388 12.220 1.2484 -0.9109 -1.4901 5825TIP3 OH272097 4.398 1.982 8.553 -0.2755 0.2427 -0.5379 5825TIP3 H172098 4.361 2.070 8.548 -0.5122 0.1340 -0.6834 5825TIP3 H272099 4.451 1.984 8.633 -1.3773 0.0997 0.2111 5826TIP3 OH272100 11.325 4.262 11.051 0.3081 -0.1598 0.1057 5826TIP3 H172101 11.394 4.292 11.110 -0.0106 0.2782 0.2556 5826TIP3 H272102 11.341 4.168 11.043 1.5967 0.1031 -0.7409 5827TIP3 OH272103 11.467 2.858 8.043 -0.1348 -0.3158 -0.4272 5827TIP3 H172104 11.470 2.893 8.132 1.1571 1.2058 -1.0323 5827TIP3 H272105 11.476 2.763 8.054 -2.0718 -0.3720 1.1504 5828TIP3 OH272106 7.553 5.574 12.112 0.1192 0.0021 0.2667 5828TIP3 H172107 7.495 5.498 12.112 -2.2261 1.6867 0.4782 5828TIP3 H272108 7.557 5.600 12.204 2.3390 -0.8253 0.4588 5829TIP3 OH272109 1.127 2.311 9.035 0.7994 -0.2654 0.2752 5829TIP3 H172110 1.119 2.330 9.129 -1.7322 1.2613 -0.1579 5829TIP3 H272111 1.068 2.238 9.020 0.3773 0.1826 -0.2926 5830TIP3 OH272112 6.124 10.840 13.011 0.3267 -0.2048 -0.3267 5830TIP3 H172113 6.134 10.921 12.962 -1.1057 -1.3568 -2.7282 5830TIP3 H272114 6.053 10.858 13.072 0.1319 0.4146 -0.7226 5831TIP3 OH272115 4.619 2.319 11.124 0.1970 -0.2176 -0.8143 5831TIP3 H172116 4.706 2.343 11.091 0.1941 1.5807 0.3290 5831TIP3 H272117 4.564 2.317 11.045 1.1930 -1.0679 -1.5152 5832TIP3 OH272118 9.907 1.290 13.935 0.4302 0.3240 -1.0857 5832TIP3 H172119 9.997 1.261 13.951 0.4676 0.7797 -0.4200 5832TIP3 H272120 9.852 1.217 13.964 0.5578 0.4475 -0.5198 5833TIP3 OH272121 4.362 11.095 9.750 -0.0966 -0.5222 -0.4165 5833TIP3 H172122 4.309 11.174 9.733 2.0755 1.2757 0.7001 5833TIP3 H272123 4.297 11.027 9.770 -2.0409 1.8016 1.9648 5834TIP3 OH272124 8.592 2.006 14.869 -0.2856 -0.1661 -0.1035 5834TIP3 H172125 8.548 2.051 14.942 0.6470 0.3170 0.1803 5834TIP3 H272126 8.685 2.026 14.882 -0.0295 -0.7813 -0.9520 5835TIP3 OH272127 2.829 9.130 10.855 0.2697 0.7176 0.1796 5835TIP3 H172128 2.819 9.135 10.760 -1.2246 -0.7514 0.2214 5835TIP3 H272129 2.916 9.166 10.871 1.5275 -1.0959 -1.9671 5836TIP3 OH272130 9.858 0.487 10.657 0.4556 0.0408 0.2128 5836TIP3 H172131 9.892 0.441 10.581 -0.4145 -0.3175 0.0286 5836TIP3 H272132 9.824 0.418 10.714 0.7515 0.3352 0.7520 5837TIP3 OH272133 1.985 0.869 11.782 0.3513 0.1151 -1.0645 5837TIP3 H172134 2.063 0.924 11.779 1.9449 -1.9778 -0.3555 5837TIP3 H272135 1.953 0.877 11.872 -0.0299 0.6377 -1.2398 5838TIP3 OH272136 2.649 2.185 9.176 0.0591 -0.7294 0.0726 5838TIP3 H172137 2.562 2.197 9.138 1.3678 -0.4894 -3.1363 5838TIP3 H272138 2.698 2.263 9.149 1.1022 -0.4245 2.5613 5839TIP3 OH272139 2.415 9.184 10.527 0.4169 0.3074 0.3645 5839TIP3 H172140 2.422 9.269 10.482 0.1773 1.1935 1.9117 5839TIP3 H272141 2.469 9.125 10.475 1.5431 1.6962 -0.1241 5840TIP3 OH272142 0.301 3.875 9.876 -0.5058 -0.3430 -0.1862 5840TIP3 H172143 0.349 3.815 9.932 -3.1401 -1.0516 1.4993 5840TIP3 H272144 0.325 3.962 9.908 0.6170 -0.6055 -0.2757 5841TIP3 OH272145 5.056 9.249 13.579 -0.6034 0.4485 0.3396 5841TIP3 H172146 4.975 9.212 13.615 0.7713 -2.9823 0.3622 5841TIP3 H272147 5.061 9.337 13.615 -4.9454 1.3557 -0.7876 5842TIP3 OH272148 0.248 8.723 10.777 0.0182 -0.1590 0.4195 5842TIP3 H172149 0.168 8.676 10.801 -0.4842 0.6881 0.4482 5842TIP3 H272150 0.319 8.669 10.812 -0.6337 0.2025 2.4420 5843TIP3 OH272151 5.058 0.331 13.888 -0.3722 -0.4656 -0.5171 5843TIP3 H172152 5.002 0.266 13.929 -0.0999 -0.1909 0.3124 5843TIP3 H272153 5.010 0.413 13.894 0.9427 0.2093 2.1343 5844TIP3 OH272154 9.506 4.532 10.958 0.0094 0.1680 0.3031 5844TIP3 H172155 9.441 4.469 10.926 0.0725 -0.2915 1.0699 5844TIP3 H272156 9.511 4.597 10.888 -0.0084 -0.7060 -0.5436 5845TIP3 OH272157 3.485 8.854 9.833 0.4552 -0.1807 0.3784 5845TIP3 H172158 3.400 8.826 9.867 -0.3275 1.4785 -0.1061 5845TIP3 H272159 3.518 8.917 9.898 1.0042 -0.3154 0.2367 5846TIP3 OH272160 3.149 5.199 8.855 -0.6944 -0.4577 0.0913 5846TIP3 H172161 3.239 5.167 8.867 0.1918 1.7370 -0.1884 5846TIP3 H272162 3.101 5.163 8.930 0.3116 -1.9101 0.0967 5847TIP3 OH272163 10.292 4.507 9.791 -0.1681 -0.9374 -0.0301 5847TIP3 H172164 10.217 4.451 9.769 -0.0946 -0.7381 -0.8095 5847TIP3 H272165 10.365 4.445 9.804 -0.0514 -1.0276 -1.0376 5848TIP3 OH272166 7.047 1.269 9.763 -0.3914 0.1513 0.0929 5848TIP3 H172167 6.978 1.321 9.804 -1.3298 -0.5938 -0.4922 5848TIP3 H272168 7.044 1.185 9.810 -1.2216 -0.5755 -1.1922 5849TIP3 OH272169 6.549 11.396 14.509 -0.4526 -0.4334 -0.2262 5849TIP3 H172170 6.615 11.445 14.461 0.2076 -1.5341 -0.4560 5849TIP3 H272171 6.589 11.377 14.594 -1.4481 1.1183 0.6537 5850TIP3 OH272172 2.289 0.877 11.810 -0.1271 -0.1973 0.0933 5850TIP3 H172173 2.380 0.851 11.792 0.3012 0.9694 0.4543 5850TIP3 H272174 2.244 0.795 11.828 0.6198 -0.9015 -1.0607 5851TIP3 OH272175 6.697 9.954 12.317 -0.1936 -0.7356 -0.0161 5851TIP3 H172176 6.721 10.011 12.391 1.9461 -0.0216 -1.1721 5851TIP3 H272177 6.648 10.011 12.258 -0.8898 -0.9994 0.2932 5852TIP3 OH272178 4.537 3.367 10.872 0.7270 -0.7028 -0.4001 5852TIP3 H172179 4.505 3.315 10.799 -0.9640 0.7338 -0.7318 5852TIP3 H272180 4.476 3.439 10.880 3.5814 1.9728 -0.7325 5853TIP3 OH272181 0.209 5.854 10.187 0.6327 0.4434 -0.2752 5853TIP3 H172182 0.140 5.917 10.168 -0.6837 -1.0794 -0.7639 5853TIP3 H272183 0.235 5.873 10.277 -0.8285 0.6815 0.1210 5854TIP3 OH272184 0.488 9.327 8.770 -0.2996 -0.2293 0.0136 5854TIP3 H172185 0.467 9.405 8.718 0.5781 -0.6545 -1.0122 5854TIP3 H272186 0.534 9.361 8.846 -2.7153 0.5283 1.2630 5855TIP3 OH272187 7.137 9.590 13.581 -0.6603 0.4312 -0.3993 5855TIP3 H172188 7.140 9.515 13.640 -0.2183 -0.7046 -1.7907 5855TIP3 H272189 7.203 9.650 13.614 -1.3736 0.4494 1.0383 5856TIP3 OH272190 10.993 3.145 8.282 -0.3349 0.0607 0.4591 5856TIP3 H172191 11.049 3.067 8.281 0.9585 0.9123 1.7964 5856TIP3 H272192 10.940 3.137 8.203 2.9250 0.0892 -1.9334 5857TIP3 OH272193 0.213 4.719 9.524 -0.1584 0.1936 0.0097 5857TIP3 H172194 0.222 4.802 9.476 1.3653 0.8035 1.2470 5857TIP3 H272195 0.291 4.669 9.499 -1.0123 -0.8408 -0.6332 5858TIP3 OH272196 2.289 7.010 9.053 0.3543 0.1982 -0.1621 5858TIP3 H172197 2.260 6.992 9.143 -1.6062 -0.8524 -0.9463 5858TIP3 H272198 2.282 6.925 9.009 0.2108 0.9217 -1.5696 5859TIP3 OH272199 6.605 1.236 9.325 0.0052 0.2369 -0.0657 5859TIP3 H172200 6.541 1.164 9.320 -0.7018 0.8638 -0.1308 5859TIP3 H272201 6.552 1.315 9.329 0.7848 0.7593 0.0592 5860TIP3 OH272202 5.910 9.797 15.123 -0.4881 0.4442 -0.5551 5860TIP3 H172203 5.977 9.861 15.146 -0.1523 -0.2740 0.5712 5860TIP3 H272204 5.855 9.841 15.059 1.8949 0.5807 -2.6642 5861TIP3 OH272205 0.467 11.519 13.341 -0.2215 -0.3492 0.1591 5861TIP3 H172206 0.390 11.488 13.388 0.2713 -0.1899 1.0925 5861TIP3 H272207 0.518 11.568 13.406 1.7543 -2.2508 0.1705 5862TIP3 OH272208 3.224 2.667 9.278 0.5005 0.2048 -0.0222 5862TIP3 H172209 3.272 2.594 9.239 0.1519 0.3716 -0.7789 5862TIP3 H272210 3.167 2.627 9.344 -1.0723 -0.4681 -1.7017 5863TIP3 OH272211 0.847 2.907 10.686 0.0579 0.8237 0.2953 5863TIP3 H172212 0.797 2.841 10.734 -0.4527 0.3425 -0.8818 5863TIP3 H272213 0.936 2.871 10.681 -0.0595 0.5449 0.2477 5864TIP3 OH272214 6.052 0.280 12.373 -0.6896 0.1435 0.2011 5864TIP3 H172215 5.969 0.302 12.331 -0.7573 -0.4987 -0.0154 5864TIP3 H272216 6.046 0.322 12.459 -1.1783 0.2241 0.1348 5865TIP3 OH272217 4.900 4.513 9.082 -0.3533 -0.3870 0.4197 5865TIP3 H172218 4.897 4.425 9.120 0.3395 -1.2583 -1.4262 5865TIP3 H272219 4.992 4.527 9.063 -0.3752 1.0254 1.2324 5866TIP3 OH272220 6.004 0.973 7.817 -0.1040 -0.1246 -0.3944 5866TIP3 H172221 5.938 0.913 7.781 -1.7712 0.9282 0.7816 5866TIP3 H272222 5.972 0.994 7.905 1.6024 0.7536 0.0485 5867TIP3 OH272223 4.372 8.009 8.926 -0.3166 -0.4934 0.0604 5867TIP3 H172224 4.336 7.975 8.844 0.6185 0.3504 -0.7189 5867TIP3 H272225 4.296 8.018 8.983 -1.4039 1.2691 -1.5367 5868TIP3 OH272226 4.566 10.245 15.035 -0.0214 -0.2982 0.1404 5868TIP3 H172227 4.652 10.208 15.051 -0.3170 -1.5508 -1.0527 5868TIP3 H272228 4.573 10.335 15.068 1.3262 -0.7566 1.2226 5869TIP3 OH272229 0.814 1.202 13.871 0.4345 0.0989 -0.2690 5869TIP3 H172230 0.832 1.129 13.932 1.5623 1.5177 1.1839 5869TIP3 H272231 0.816 1.280 13.926 -1.6940 1.1865 -1.6253 5870TIP3 OH272232 8.048 10.419 13.167 -0.0192 -0.5518 -0.0801 5870TIP3 H172233 8.001 10.347 13.125 -1.5595 0.6940 -0.5770 5870TIP3 H272234 8.068 10.480 13.095 1.2347 -0.4494 0.3359 5871TIP3 OH272235 9.575 1.714 13.906 0.0209 -0.3138 -0.1433 5871TIP3 H172236 9.491 1.727 13.862 0.2157 -0.4150 -0.5546 5871TIP3 H272237 9.593 1.797 13.950 0.9070 0.6087 -2.1305 5872TIP3 OH272238 7.005 1.717 13.725 -0.3588 -0.0299 -0.2113 5872TIP3 H172239 7.001 1.797 13.778 1.6039 -1.4991 2.3262 5872TIP3 H272240 6.990 1.646 13.787 -0.4193 -1.7608 -2.1185 5873TIP3 OH272241 2.567 2.715 11.119 -0.1372 0.0702 -0.5092 5873TIP3 H172242 2.495 2.748 11.066 -0.9505 1.3613 1.2648 5873TIP3 H272243 2.567 2.620 11.105 -2.1845 0.0439 -0.5890 5874TIP3 OH272244 7.268 9.322 14.468 -0.5823 -0.4295 -0.3317 5874TIP3 H172245 7.291 9.278 14.550 -0.6630 -0.4602 -0.3255 5874TIP3 H272246 7.275 9.416 14.488 -0.1838 -0.4424 -0.4097 5875TIP3 OH272247 3.294 2.229 14.351 -0.4010 0.3350 -0.5236 5875TIP3 H172248 3.384 2.206 14.330 0.1392 2.0720 -0.2639 5875TIP3 H272249 3.298 2.262 14.441 -1.3153 0.3371 -0.4685 5876TIP3 OH272250 7.419 4.898 13.060 0.2254 0.8196 -0.3891 5876TIP3 H172251 7.391 4.948 12.983 -2.5129 0.3564 0.1978 5876TIP3 H272252 7.367 4.818 13.056 0.7332 0.3679 1.4495 5877TIP3 OH272253 3.541 10.147 10.445 -0.2321 -0.3543 0.1618 5877TIP3 H172254 3.559 10.068 10.394 2.4224 1.2282 -1.5950 5877TIP3 H272255 3.609 10.149 10.512 0.0902 0.7175 -0.1796 5878TIP3 OH272256 5.105 0.111 12.458 0.5761 -0.1633 0.1197 5878TIP3 H172257 5.148 0.030 12.485 0.8124 0.7565 2.8108 5878TIP3 H272258 5.178 0.171 12.440 0.3951 -0.1930 -0.7570 5879TIP3 OH272259 6.140 4.284 9.534 -0.0873 -0.4181 -0.3708 5879TIP3 H172260 6.218 4.338 9.522 0.9287 -1.8209 -0.3268 5879TIP3 H272261 6.135 4.231 9.454 -0.5964 -0.8288 -0.0720 5880TIP3 OH272262 0.366 4.750 10.986 -0.0210 0.6278 0.0190 5880TIP3 H172263 0.305 4.678 11.000 -0.2895 0.9436 0.4900 5880TIP3 H272264 0.349 4.811 11.058 1.7373 0.1223 0.9159 5881TIP3 OH272265 9.363 9.410 8.773 -0.3948 0.3175 -0.2985 5881TIP3 H172266 9.273 9.422 8.804 -0.2473 -1.5456 1.0050 5881TIP3 H272267 9.385 9.321 8.798 1.9981 0.8916 -0.1718 5882TIP3 OH272268 3.691 2.392 14.225 0.2759 0.6390 -0.4285 5882TIP3 H172269 3.701 2.359 14.135 0.2535 -1.8864 0.4223 5882TIP3 H272270 3.602 2.426 14.228 -0.0480 -0.1113 -1.1333 5883TIP3 OH272271 0.113 10.950 9.017 -0.3274 0.6693 0.2969 5883TIP3 H172272 0.170 10.875 9.035 -1.1180 -0.1680 -0.5870 5883TIP3 H272273 0.174 11.018 8.988 0.1402 -1.1072 -3.5390 5884TIP3 OH272274 0.305 2.318 11.010 -0.0494 -0.0491 -0.4332 5884TIP3 H172275 0.352 2.347 10.931 0.9378 0.5405 0.3492 5884TIP3 H272276 0.273 2.231 10.988 1.2839 -0.4156 -1.0720 5885TIP3 OH272277 5.458 4.610 12.193 -0.3610 -0.1482 -0.2696 5885TIP3 H172278 5.527 4.552 12.226 -2.4925 -2.0955 1.1071 5885TIP3 H272279 5.399 4.551 12.145 -0.8823 1.5126 -1.7528 5886TIP3 OH272280 10.253 1.443 12.134 -0.0388 0.1868 0.4145 5886TIP3 H172281 10.178 1.465 12.190 -0.6975 1.3532 -0.8611 5886TIP3 H272282 10.311 1.519 12.142 -0.3255 0.5438 -0.7554 5887TIP3 OH272283 9.558 3.718 8.616 -0.1752 -0.1014 0.5460 5887TIP3 H172284 9.565 3.635 8.571 -0.6201 0.2579 -0.2021 5887TIP3 H272285 9.648 3.737 8.646 0.4222 0.3140 -1.3857 5888TIP3 OH272286 1.620 6.904 7.443 -0.2307 0.3951 -0.7888 5888TIP3 H172287 1.610 6.813 7.471 -1.1864 0.7487 0.0797 5888TIP3 H272288 1.550 6.917 7.379 -0.6475 0.7573 -0.2681 5889TIP3 OH272289 10.980 0.663 12.978 -0.0257 0.5804 0.1406 5889TIP3 H172290 10.967 0.686 12.886 1.3236 -0.1410 -0.2544 5889TIP3 H272291 11.067 0.623 12.981 0.1203 0.9524 1.8022 5890TIP3 OH272292 6.428 2.851 9.745 0.1067 -0.0237 -0.1291 5890TIP3 H172293 6.503 2.860 9.803 0.0284 0.1401 -0.0538 5890TIP3 H272294 6.352 2.851 9.803 -0.2089 3.1693 -0.3888 5891TIP3 OH272295 8.334 6.806 11.791 0.0511 -0.0897 -0.2301 5891TIP3 H172296 8.419 6.794 11.832 -0.2727 -0.4271 0.3611 5891TIP3 H272297 8.306 6.894 11.818 -0.5236 -0.6302 0.9587 5892TIP3 OH272298 2.279 7.346 7.661 0.6546 0.3868 -0.1742 5892TIP3 H172299 2.289 7.255 7.633 -0.3682 0.5218 -1.0697 5892TIP3 H272300 2.366 7.384 7.651 0.4811 0.3076 -2.9666 5893TIP3 OH272301 4.886 7.152 10.439 -0.0547 0.2339 -0.5998 5893TIP3 H172302 4.893 7.178 10.531 -1.1050 -0.1668 -0.3925 5893TIP3 H272303 4.871 7.234 10.392 0.8036 0.4794 -0.4604 5894TIP3 OH272304 3.962 9.502 8.301 -0.1103 -0.2334 0.2993 5894TIP3 H172305 3.888 9.494 8.361 -0.6472 -2.0607 -0.5392 5894TIP3 H272306 3.928 9.553 8.228 -0.3469 -0.4793 0.2343 5895TIP3 OH272307 2.320 11.166 14.609 -0.0795 -0.2278 0.2401 5895TIP3 H172308 2.393 11.120 14.650 -1.9605 -0.3762 3.8693 5895TIP3 H272309 2.278 11.099 14.555 0.8247 -0.9509 0.4078 5896TIP3 OH272310 4.238 7.835 10.110 0.0304 -0.0383 0.2011 5896TIP3 H172311 4.228 7.893 10.035 -1.0364 -0.6371 -0.1433 5896TIP3 H272312 4.303 7.878 10.165 1.8387 -0.2316 -1.6697 5897TIP3 OH272313 6.010 7.631 6.515 -0.3496 0.5403 -0.4477 5897TIP3 H172314 6.005 7.544 6.476 0.0820 0.3576 -0.1024 5897TIP3 H272315 6.101 7.659 6.500 -0.6316 1.1676 -1.0601 5898TIP3 OH272316 1.615 7.220 12.827 -0.1531 -0.4127 -0.0154 5898TIP3 H172317 1.549 7.242 12.893 -1.8330 -0.2012 -1.6939 5898TIP3 H272318 1.658 7.142 12.862 -2.5924 -1.6984 0.3182 5899TIP3 OH272319 1.620 9.444 10.253 0.3267 -0.3532 0.5194 5899TIP3 H172320 1.634 9.355 10.220 0.3897 -0.1330 -0.0473 5899TIP3 H272321 1.702 9.489 10.238 -0.5606 0.6452 -1.9041 5900TIP3 OH272322 10.937 6.063 13.201 0.1518 0.2592 -0.3562 5900TIP3 H172323 10.984 6.139 13.235 2.2187 -1.1201 0.0578 5900TIP3 H272324 10.889 6.028 13.276 1.1824 -0.2330 0.0956 5901TIP3 OH272325 11.181 9.932 8.360 -0.2489 0.5763 -0.8111 5901TIP3 H172326 11.132 9.849 8.358 -1.6258 1.3184 0.0894 5901TIP3 H272327 11.200 9.945 8.453 0.0256 1.2238 -0.9554 5902TIP3 OH272328 1.980 0.233 8.952 0.0540 0.1590 -0.2190 5902TIP3 H172329 1.891 0.263 8.936 0.0413 -0.2747 -1.0233 5902TIP3 H272330 1.970 0.141 8.977 0.2635 0.1191 -0.2793 5903TIP3 OH272331 8.083 10.512 12.668 -0.0557 -0.1269 -0.5622 5903TIP3 H172332 8.118 10.465 12.592 -0.1922 0.4736 -1.0033 5903TIP3 H272333 7.989 10.516 12.652 -0.0168 0.5333 -0.6732 5904TIP3 OH272334 2.316 10.378 12.753 0.0627 0.1837 0.4855 5904TIP3 H172335 2.253 10.320 12.711 1.3837 -0.8661 -0.0964 5904TIP3 H272336 2.333 10.338 12.839 -0.4089 0.7243 0.8369 5905TIP3 OH272337 8.269 2.356 9.981 -0.2160 0.2486 0.2111 5905TIP3 H172338 8.229 2.415 10.045 -1.1856 -1.2868 1.0714 5905TIP3 H272339 8.198 2.331 9.922 -0.6096 -2.3576 1.6452 5906TIP3 OH272340 9.385 1.493 9.730 -0.6683 -0.0881 -0.6017 5906TIP3 H172341 9.351 1.414 9.689 -0.3439 0.1864 -1.3993 5906TIP3 H272342 9.458 1.520 9.675 0.8222 -0.6118 1.0281 5907TIP3 OH272343 10.664 4.295 15.236 -0.8957 -0.1899 -0.0572 5907TIP3 H172344 10.589 4.314 15.292 -0.1552 1.2994 0.4897 5907TIP3 H272345 10.680 4.377 15.189 -0.0930 -0.7222 -0.7322 5908TIP3 OH272346 3.241 4.473 11.584 0.0108 0.4791 -0.0916 5908TIP3 H172347 3.145 4.479 11.588 -0.0483 -0.8034 1.0046 5908TIP3 H272348 3.271 4.503 11.670 0.6996 1.9003 -0.7778 5909TIP3 OH272349 10.905 2.061 13.129 0.3167 -0.1293 0.2508 5909TIP3 H172350 10.935 2.085 13.041 2.6124 -0.2973 0.9469 5909TIP3 H272351 10.979 2.015 13.169 -0.9471 -0.7336 2.0213 5910TIP3 OH272352 1.119 10.209 7.779 0.6737 0.5557 0.5863 5910TIP3 H172353 1.196 10.241 7.826 1.9594 1.2911 -1.8617 5910TIP3 H272354 1.153 10.175 7.696 -1.6620 1.2940 -0.7771 5911TIP3 OH272355 5.866 3.975 14.838 0.2147 -0.2573 0.6781 5911TIP3 H172356 5.958 3.994 14.852 0.3683 -0.2988 -0.2640 5911TIP3 H272357 5.825 4.061 14.827 0.2386 -0.2703 0.4916 5912TIP3 OH272358 3.479 2.811 7.878 0.2455 -0.1458 -0.4476 5912TIP3 H172359 3.465 2.732 7.826 0.8055 1.5193 -3.3379 5912TIP3 H272360 3.559 2.849 7.843 -0.8467 2.5298 -0.3229 5913TIP3 OH272361 7.980 8.946 14.614 0.3729 -0.4734 -0.4939 5913TIP3 H172362 7.945 8.859 14.636 0.5650 -0.4435 -0.0679 5913TIP3 H272363 8.049 8.962 14.679 -0.4014 0.4675 0.1323 5914TIP3 OH272364 1.547 2.828 12.443 -0.2742 0.2714 0.3137 5914TIP3 H172365 1.494 2.839 12.522 -0.4993 2.4007 -0.0513 5914TIP3 H272366 1.563 2.734 12.436 -6.2936 -1.1027 -0.9937 5915TIP3 OH272367 5.657 7.769 8.555 0.0792 -0.3840 -0.2133 5915TIP3 H172368 5.591 7.795 8.491 1.0780 0.2360 -1.0210 5915TIP3 H272369 5.695 7.689 8.520 0.0574 -0.4971 0.0211 5916TIP3 OH272370 8.243 2.935 14.278 -0.8593 0.3420 0.0543 5916TIP3 H172371 8.249 2.961 14.370 -0.6169 1.7679 -0.3312 5916TIP3 H272372 8.151 2.947 14.256 -0.6666 1.4037 -0.2457 5917TIP3 OH272373 0.658 5.575 13.518 0.2571 0.0477 -0.5415 5917TIP3 H172374 0.590 5.641 13.532 0.6715 0.1249 1.4100 5917TIP3 H272375 0.710 5.609 13.446 -0.4749 1.0602 -0.6158 5918TIP3 OH272376 9.496 4.812 14.438 0.1653 -0.2616 0.0377 5918TIP3 H172377 9.467 4.875 14.504 1.8905 1.0416 -0.3882 5918TIP3 H272378 9.591 4.812 14.444 0.2911 -1.3461 -1.3395 5919TIP3 OH272379 4.478 9.377 9.101 -0.5987 0.6425 -0.5148 5919TIP3 H172380 4.460 9.470 9.109 -0.6923 0.9024 -2.9016 5919TIP3 H272381 4.500 9.348 9.190 -0.2624 2.9817 0.2235 5920TIP3 OH272382 3.102 0.274 9.855 0.3133 -0.1693 0.6448 5920TIP3 H172383 3.079 0.362 9.887 -2.5869 0.1145 -1.7627 5920TIP3 H272384 3.177 0.289 9.797 -0.0066 0.7212 0.4374 5921TIP3 OH272385 11.011 1.145 7.435 0.3550 0.0504 0.3538 5921TIP3 H172386 11.060 1.066 7.415 -0.2315 -0.1703 -0.2660 5921TIP3 H272387 11.078 1.212 7.449 0.8590 0.0241 -1.5977 5922TIP3 OH272388 1.441 0.662 8.511 0.0648 -0.8268 -0.3366 5922TIP3 H172389 1.374 0.685 8.447 -0.7713 -2.6982 -0.2034 5922TIP3 H272390 1.489 0.589 8.471 -0.4078 -1.9654 1.0542 5923TIP3 OH272391 7.269 8.813 13.407 -0.2472 0.2821 0.4190 5923TIP3 H172392 7.317 8.886 13.368 -0.6842 1.7073 2.3909 5923TIP3 H272393 7.177 8.834 13.393 -0.4106 0.7498 1.9875 5924TIP3 OH272394 4.985 2.507 13.819 -0.5785 -0.3317 -0.2197 5924TIP3 H172395 5.009 2.535 13.731 -1.5915 0.6847 -0.2009 5924TIP3 H272396 5.017 2.578 13.875 0.6682 -1.2868 0.3329 5925TIP3 OH272397 1.805 0.786 11.555 -0.1843 -0.6110 -0.1555 5925TIP3 H172398 1.870 0.783 11.625 -0.3705 -1.0281 0.0097 5925TIP3 H272399 1.724 0.755 11.597 -1.0057 1.7744 0.1765 5926TIP3 OH272400 0.741 4.172 8.772 0.0530 0.0396 0.2891 5926TIP3 H172401 0.657 4.209 8.798 0.1288 -0.0362 0.6470 5926TIP3 H272402 0.724 4.130 8.687 0.1015 1.4159 -0.4342 5927TIP3 OH272403 5.144 6.894 10.860 0.4295 -0.5426 -0.2954 5927TIP3 H172404 5.173 6.975 10.901 1.4273 0.4075 -2.6621 5927TIP3 H272405 5.226 6.848 10.837 -0.1146 -1.9973 0.5368 5928TIP3 OH272406 11.101 9.478 9.503 0.3078 -0.2517 0.0449 5928TIP3 H172407 11.056 9.400 9.536 -0.4453 0.0102 -0.3497 5928TIP3 H272408 11.182 9.482 9.555 -0.9840 0.3318 2.1340 5929TIP3 OH272409 8.542 4.995 9.914 -0.1451 -0.5852 -0.3827 5929TIP3 H172410 8.466 4.955 9.957 -0.4099 1.0004 0.7304 5929TIP3 H272411 8.567 4.933 9.846 -1.5653 -1.8038 0.1544 5930TIP3 OH272412 4.982 6.312 13.172 -0.5178 0.1020 0.2070 5930TIP3 H172413 4.964 6.219 13.163 -0.2037 0.1090 -0.4965 5930TIP3 H272414 5.076 6.321 13.157 -0.5319 0.5200 0.3468 5931TIP3 OH272415 10.763 8.244 10.713 0.3311 0.1988 0.1713 5931TIP3 H172416 10.818 8.292 10.652 -0.0051 0.8445 0.3569 5931TIP3 H272417 10.701 8.310 10.746 0.0362 -0.3019 0.6440 5932TIP3 OH272418 2.289 10.863 9.429 0.3702 0.2808 0.7836 5932TIP3 H172419 2.254 10.775 9.418 0.8614 0.2742 -1.3259 5932TIP3 H272420 2.377 10.858 9.392 0.9755 1.3127 2.0319 5933TIP3 OH272421 7.452 5.148 8.615 -0.0244 0.0014 -0.2734 5933TIP3 H172422 7.399 5.094 8.673 -0.1662 0.8840 0.4434 5933TIP3 H272423 7.390 5.211 8.577 0.5417 1.3178 0.9049 5934TIP3 OH272424 0.572 9.573 9.587 0.6417 0.1270 -0.1504 5934TIP3 H172425 0.492 9.581 9.639 -0.8462 -0.8306 -2.1456 5934TIP3 H272426 0.562 9.636 9.516 1.9642 0.4273 -0.0966 5935TIP3 OH272427 8.469 3.946 11.762 -0.0045 -0.0146 0.0254 5935TIP3 H172428 8.542 3.921 11.706 0.5167 -1.1203 1.1436 5935TIP3 H272429 8.401 3.976 11.701 0.1007 -2.2679 -1.2885 5936TIP3 OH272430 1.229 11.087 12.995 0.1587 -0.6858 0.3924 5936TIP3 H172431 1.164 11.019 13.012 -0.0217 0.1469 3.5671 5936TIP3 H272432 1.191 11.167 13.031 1.3881 0.6333 -1.0769 5937TIP3 OH272433 3.608 1.632 15.186 -0.4756 0.4267 0.3175 5937TIP3 H172434 3.589 1.544 15.153 -1.0549 0.7521 -0.2461 5937TIP3 H272435 3.639 1.618 15.275 2.4649 -0.6106 -0.7341 5938TIP3 OH272436 1.662 7.257 8.247 -0.3907 0.9303 -0.2046 5938TIP3 H172437 1.679 7.237 8.155 -2.7539 -0.2872 -0.4731 5938TIP3 H272438 1.678 7.175 8.293 2.1606 1.8857 0.7744 5939TIP3 OH272439 8.515 5.715 8.121 -0.1320 0.6884 0.0224 5939TIP3 H172440 8.422 5.707 8.143 0.3097 1.4679 2.5013 5939TIP3 H272441 8.555 5.636 8.157 0.1288 0.0431 -1.5920 5940TIP3 OH272442 1.893 8.987 12.998 -0.9799 -0.4221 -0.0213 5940TIP3 H172443 1.814 9.032 12.968 -1.0733 -1.4146 -1.3524 5940TIP3 H272444 1.861 8.919 13.057 -1.0390 -0.2751 0.1174 5941TIP3 OH272445 5.960 6.008 11.131 0.0611 0.4194 -0.2431 5941TIP3 H172446 5.887 5.964 11.173 -0.5124 0.3748 -1.2462 5941TIP3 H272447 5.993 6.069 11.197 -2.5150 2.3300 -0.5657 5942TIP3 OH272448 1.103 6.290 11.291 -0.2454 0.3084 0.1439 5942TIP3 H172449 1.180 6.252 11.249 -0.6184 -0.1565 -0.1211 5942TIP3 H272450 1.130 6.303 11.382 0.0017 -0.2727 0.1581 5943TIP3 OH272451 4.312 4.874 13.878 -0.2306 -0.4535 -0.6977 5943TIP3 H172452 4.290 4.927 13.801 1.4491 1.1961 -0.0975 5943TIP3 H272453 4.391 4.826 13.853 1.6982 1.8169 0.6470 5944TIP3 OH272454 9.923 4.304 10.596 -0.6199 0.2555 0.0866 5944TIP3 H172455 9.953 4.379 10.545 1.5251 0.8052 1.9811 5944TIP3 H272456 9.845 4.273 10.550 -0.7799 2.7857 -1.5221 5945TIP3 OH272457 3.031 1.959 14.177 0.2498 -0.5547 -0.2062 5945TIP3 H172458 2.988 2.001 14.251 1.1406 0.1159 -0.0482 5945TIP3 H272459 2.964 1.958 14.108 -0.0279 0.4770 0.0236 5946TIP3 OH272460 4.218 3.182 12.949 0.1211 0.2779 0.0154 5946TIP3 H172461 4.200 3.142 13.034 1.8560 0.3388 0.4468 5946TIP3 H272462 4.298 3.232 12.962 1.0830 -0.6215 -1.9194 5947TIP3 OH272463 7.373 6.882 14.006 0.4503 -0.5346 -0.1539 5947TIP3 H172464 7.376 6.857 14.098 0.6943 -0.1801 -0.0640 5947TIP3 H272465 7.405 6.972 14.004 -0.8095 -0.0685 -0.4205 5948TIP3 OH272466 7.007 10.827 11.003 -1.2249 -0.4869 -0.3286 5948TIP3 H172467 7.008 10.750 10.946 -0.3465 -0.2052 -0.7072 5948TIP3 H272468 6.930 10.877 10.974 -0.9444 -0.4792 -1.0881 5949TIP3 OH272469 2.005 5.530 9.301 0.1985 -0.1989 -0.0765 5949TIP3 H172470 1.996 5.521 9.396 1.6269 -0.7574 0.0243 5949TIP3 H272471 2.096 5.555 9.287 -0.1635 0.5341 -1.2705 5950TIP3 OH272472 0.286 5.908 11.016 0.5052 -1.1287 0.0975 5950TIP3 H172473 0.202 5.950 11.034 0.6009 -1.1264 0.5720 5950TIP3 H272474 0.344 5.979 10.990 0.0565 -1.2798 -1.4236 5951TIP3 OH272475 9.698 7.764 9.339 -0.3524 -0.5575 -0.6163 5951TIP3 H172476 9.689 7.762 9.435 -1.4156 -1.2334 -0.7086 5951TIP3 H272477 9.691 7.672 9.313 0.4326 -0.4288 -1.3131 5952TIP3 OH272478 7.671 7.219 11.312 0.0981 -0.1210 0.0058 5952TIP3 H172479 7.648 7.309 11.290 2.3154 0.9715 1.8310 5952TIP3 H272480 7.623 7.201 11.393 1.3709 0.2364 0.8551 5953TIP3 OH272481 2.950 11.102 13.199 0.2178 -0.3950 -0.2610 5953TIP3 H172482 3.012 11.135 13.264 -0.4580 2.9851 -1.1246 5953TIP3 H272483 2.865 11.108 13.242 -0.0990 0.7615 -0.9869 5954TIP3 OH272484 0.366 5.433 14.418 0.2791 -0.0419 -0.1560 5954TIP3 H172485 0.381 5.446 14.325 -2.0489 0.6841 -0.5022 5954TIP3 H272486 0.272 5.414 14.424 0.4770 -0.5778 1.9927 5955TIP3 OH272487 4.816 1.446 6.986 0.3101 0.1159 -0.0348 5955TIP3 H172488 4.892 1.456 6.929 0.0716 0.1589 -0.3502 5955TIP3 H272489 4.787 1.536 7.003 1.2321 0.1902 1.3322 5956TIP3 OH272490 2.169 2.993 9.987 -0.0410 0.6776 0.1998 5956TIP3 H172491 2.198 3.081 10.013 0.0161 0.5951 0.4203 5956TIP3 H272492 2.074 3.000 9.984 -0.2053 0.1928 2.3683 5957TIP3 OH272493 2.438 4.538 7.243 -0.3207 0.3741 0.1632 5957TIP3 H172494 2.430 4.459 7.190 0.3928 0.3834 0.0246 5957TIP3 H272495 2.370 4.596 7.210 -0.9450 -0.2355 0.3662 5958TIP3 OH272496 6.097 7.475 7.677 -0.0154 0.5883 -0.0253 5958TIP3 H172497 6.133 7.389 7.696 -0.6446 0.0869 -1.0003 5958TIP3 H272498 6.019 7.481 7.733 -0.4592 0.1540 -0.5830 5959TIP3 OH272499 0.112 5.943 12.056 -0.3765 0.9170 0.2026 5959TIP3 H172500 0.183 5.993 12.096 -1.5232 1.3032 1.8536 5959TIP3 H272501 0.051 5.927 12.127 0.3256 -3.7381 0.1115 5960TIP3 OH272502 3.957 4.944 12.762 -0.2148 -0.6075 -0.1990 5960TIP3 H172503 3.862 4.950 12.775 -0.6783 -0.8505 -3.0191 5960TIP3 H272504 3.987 5.034 12.776 -1.2736 0.0462 -1.8211 5961TIP3 OH272505 5.231 8.952 8.495 0.6041 0.2240 0.5308 5961TIP3 H172506 5.285 8.905 8.432 -0.6415 -2.4539 1.3083 5961TIP3 H272507 5.264 9.042 8.494 -0.1129 0.7151 -4.8011 5962TIP3 OH272508 0.881 9.771 14.506 -0.3063 0.5229 -0.2315 5962TIP3 H172509 0.812 9.829 14.538 -1.4826 0.0120 -1.6976 5962TIP3 H272510 0.962 9.806 14.543 -1.3417 1.1183 1.5698 5963TIP3 OH272511 9.259 4.212 8.741 -0.0496 -0.4850 0.0093 5963TIP3 H172512 9.290 4.123 8.724 -1.5133 -1.1572 0.6442 5963TIP3 H272513 9.289 4.263 8.666 0.7219 -1.5317 -0.4227 5964TIP3 OH272514 2.210 4.587 14.987 -0.3919 0.3196 0.5928 5964TIP3 H172515 2.221 4.680 15.007 -0.1337 0.0507 1.7826 5964TIP3 H272516 2.118 4.570 15.004 -0.0757 -0.0128 2.1105 5965TIP3 OH272517 5.592 6.083 12.375 -0.1555 -0.2935 0.3844 5965TIP3 H172518 5.642 6.165 12.382 0.2767 -0.6762 2.2983 5965TIP3 H272519 5.504 6.111 12.349 1.1127 0.3384 -3.9932 5966TIP3 OH272520 3.178 7.465 9.066 0.4020 0.1589 -0.4577 5966TIP3 H172521 3.146 7.515 8.992 0.1900 0.5916 -0.0750 5966TIP3 H272522 3.165 7.373 9.041 0.3393 0.3019 -0.9504 5967TIP3 OH272523 2.201 3.017 12.860 -0.7749 -0.0171 -0.4636 5967TIP3 H172524 2.177 3.059 12.943 0.5394 1.1748 -0.6581 5967TIP3 H272525 2.187 2.923 12.875 -0.9565 0.2239 0.9530 5968TIP3 OH272526 3.683 8.246 10.503 -0.0043 -0.1666 -0.4626 5968TIP3 H172527 3.591 8.228 10.485 -0.8151 0.3565 2.6013 5968TIP3 H272528 3.687 8.341 10.519 1.0210 -0.2251 -0.2546 5969TIP3 OH272529 6.260 6.061 12.577 0.0851 0.0872 0.5631 5969TIP3 H172530 6.221 6.144 12.604 -0.9810 0.2186 -1.2486 5969TIP3 H272531 6.333 6.087 12.520 -0.8959 -0.1883 -0.8615 5970TIP3 OH272532 9.221 2.269 9.591 0.0180 -0.3922 0.0523 5970TIP3 H172533 9.216 2.182 9.550 -1.4656 -0.7309 0.8959 5970TIP3 H272534 9.130 2.298 9.598 0.5771 2.2073 -2.1472 5971TIP3 OH272535 9.028 10.720 8.260 0.1207 -0.3362 -0.6091 5971TIP3 H172536 9.060 10.694 8.346 4.3492 -0.2466 -1.9454 5971TIP3 H272537 8.946 10.767 8.278 -0.2422 -2.0571 3.0868 5972TIP3 OH272538 4.236 4.649 9.558 0.3693 0.1557 -0.1362 5972TIP3 H172539 4.286 4.663 9.478 1.6933 0.9186 0.8048 5972TIP3 H272540 4.212 4.556 9.555 0.9128 0.0385 -1.1135 5973TIP3 OH272541 4.176 2.089 7.202 -0.4057 -0.1563 0.5532 5973TIP3 H172542 4.192 1.997 7.225 2.2854 0.2632 0.7800 5973TIP3 H272543 4.215 2.098 7.115 -2.4906 0.3484 -0.3833 5974TIP3 OH272544 5.544 10.296 14.006 0.1507 -0.0750 0.7579 5974TIP3 H172545 5.589 10.273 13.924 3.4504 -0.3234 2.4706 5974TIP3 H272546 5.497 10.376 13.985 0.9355 -0.0891 -1.3713 5975TIP3 OH272547 6.032 3.666 14.445 0.3846 0.5986 0.2781 5975TIP3 H172548 5.964 3.716 14.491 0.3864 -0.7646 1.8759 5975TIP3 H272549 5.998 3.576 14.445 2.0661 -0.0685 0.9189 5976TIP3 OH272550 2.353 6.140 14.497 -0.3053 0.0791 -0.5615 5976TIP3 H172551 2.358 6.045 14.505 1.1232 0.1557 -0.3219 5976TIP3 H272552 2.259 6.159 14.490 -0.6602 -1.2767 0.2135 5977TIP3 OH272553 9.978 2.849 11.192 0.3764 0.4909 0.2015 5977TIP3 H172554 9.936 2.805 11.266 1.9833 -0.6013 0.5180 5977TIP3 H272555 9.970 2.942 11.212 -0.2107 0.2526 1.1697 5978TIP3 OH272556 6.746 6.670 7.228 0.3932 -0.0949 -0.9425 5978TIP3 H172557 6.825 6.617 7.216 -0.1123 -0.6833 -1.7489 5978TIP3 H272558 6.746 6.730 7.154 0.9194 1.0298 -0.0808 5979TIP3 OH272559 6.181 2.384 9.089 0.4784 -0.6773 -0.4148 5979TIP3 H172560 6.206 2.317 9.152 1.0358 -0.8326 -0.7901 5979TIP3 H272561 6.252 2.384 9.025 1.4940 1.6302 0.6067 5980TIP3 OH272562 9.382 7.967 8.472 0.3472 -0.4105 -0.5163 5980TIP3 H172563 9.310 7.991 8.412 -0.4232 2.5728 1.3723 5980TIP3 H272564 9.428 8.050 8.487 2.1034 -1.6072 1.0052 5981TIP3 OH272565 0.701 0.457 11.735 0.4833 0.0869 -0.1807 5981TIP3 H172566 0.748 0.523 11.785 -0.7894 -0.2874 1.6079 5981TIP3 H272567 0.764 0.385 11.726 0.7858 0.2171 0.7835 5982TIP3 OH272568 0.716 9.987 9.964 0.6079 -0.2797 0.1105 5982TIP3 H172569 0.808 10.011 9.950 1.1394 -2.1344 0.0732 5982TIP3 H272570 0.687 9.956 9.878 0.2049 -0.4741 0.3136 5983TIP3 OH272571 5.162 7.105 11.408 0.0660 -0.3183 -0.1232 5983TIP3 H172572 5.083 7.055 11.386 1.2011 -1.1714 -2.6435 5983TIP3 H272573 5.233 7.055 11.370 1.4771 2.2184 -1.0815 5984TIP3 OH272574 1.883 7.984 12.296 0.0209 0.1924 -0.0729 5984TIP3 H172575 1.801 7.959 12.339 0.6764 -0.2206 0.9923 5984TIP3 H272576 1.866 7.972 12.203 -1.1794 0.2695 0.1234 5985TIP3 OH272577 7.579 0.215 13.991 0.3453 0.5935 -0.2806 5985TIP3 H172578 7.573 0.177 14.079 1.6015 1.3217 0.1367 5985TIP3 H272579 7.595 0.140 13.933 -0.3584 0.1252 0.1061 5986TIP3 OH272580 2.470 10.730 10.911 0.0981 0.2025 0.4037 5986TIP3 H172581 2.556 10.771 10.904 -0.0830 0.7151 1.0340 5986TIP3 H272582 2.424 10.783 10.976 -0.1509 -1.0149 1.2384 5987TIP3 OH272583 2.567 5.157 12.689 -0.3042 0.2774 -0.0029 5987TIP3 H172584 2.474 5.172 12.705 -0.2419 1.0638 -0.3371 5987TIP3 H272585 2.569 5.095 12.616 -0.5640 -1.2982 1.2568 5988TIP3 OH272586 2.782 1.572 11.067 -0.3889 -0.3202 0.2619 5988TIP3 H172587 2.848 1.638 11.087 0.1270 -1.3891 2.3132 5988TIP3 H272588 2.700 1.610 11.097 -0.2802 -0.1395 0.3303 5989TIP3 OH272589 5.799 6.456 8.305 0.6121 0.3290 0.2076 5989TIP3 H172590 5.799 6.541 8.348 -0.4398 0.1866 0.5013 5989TIP3 H272591 5.879 6.413 8.338 0.6250 0.8114 0.8309 5990TIP3 OH272592 4.567 4.958 14.105 -0.0391 0.4601 0.2330 5990TIP3 H172593 4.614 5.006 14.173 0.4676 -0.7105 0.7202 5990TIP3 H272594 4.475 4.972 14.126 0.0536 2.4233 -0.4873 5991TIP3 OH272595 8.998 7.378 7.941 -0.5359 0.1195 -0.4695 5991TIP3 H172596 8.954 7.293 7.930 -0.9674 0.1740 0.7532 5991TIP3 H272597 9.056 7.384 7.865 -0.8918 -1.0274 -0.8604 5992TIP3 OH272598 0.471 0.322 9.498 -0.0676 0.0090 -0.3172 5992TIP3 H172599 0.495 0.410 9.469 0.7641 -0.4647 -1.1409 5992TIP3 H272600 0.417 0.287 9.426 2.3011 -1.3086 -1.5655 5993TIP3 OH272601 1.182 9.985 10.794 -0.0019 0.2608 0.0950 5993TIP3 H172602 1.182 10.077 10.820 -1.6158 -0.2421 2.1846 5993TIP3 H272603 1.096 9.971 10.755 0.0667 -0.4567 0.1830 5994TIP3 OH272604 1.501 11.214 8.287 0.2656 0.3139 0.1912 5994TIP3 H172605 1.470 11.205 8.377 -0.6014 -1.2031 -0.2214 5994TIP3 H272606 1.568 11.282 8.291 -0.2060 0.7230 1.8634 5995TIP3 OH272607 1.075 8.943 8.026 0.2427 0.4676 0.6338 5995TIP3 H172608 1.064 9.038 8.021 0.8391 0.5357 0.5407 5995TIP3 H272609 1.092 8.916 7.936 -1.4260 0.0663 0.4104 5996TIP3 OH272610 0.338 0.152 8.449 -0.3701 0.3230 0.1491 5996TIP3 H172611 0.320 0.237 8.488 -0.6150 0.4867 -0.3166 5996TIP3 H272612 0.405 0.169 8.383 -1.3912 0.4026 -0.8985 5997TIP3 OH272613 4.986 7.604 13.697 -0.0861 -0.4880 -0.3310 5997TIP3 H172614 5.061 7.608 13.637 0.6968 -2.6174 0.4053 5997TIP3 H272615 5.011 7.661 13.770 0.3142 -0.2925 -0.6196 5998TIP3 OH272616 0.430 3.268 7.435 0.0722 -0.4499 -0.2660 5998TIP3 H172617 0.461 3.345 7.387 -0.3824 -0.0678 0.0369 5998TIP3 H272618 0.465 3.194 7.386 2.3515 -0.0549 0.6444 5999TIP3 OH272619 6.868 4.472 10.440 -0.0476 -0.3621 0.1484 5999TIP3 H172620 6.905 4.550 10.398 -0.4500 -0.3678 -0.2272 5999TIP3 H272621 6.782 4.501 10.472 -1.9505 -1.5575 -3.3088 6000TIP3 OH272622 8.309 8.114 7.591 0.4202 0.0405 -0.0502 6000TIP3 H172623 8.354 8.123 7.507 -2.3071 0.2922 -1.5992 6000TIP3 H272624 8.257 8.035 7.582 -1.7202 1.3153 0.4478 6001TIP3 OH272625 1.025 2.750 9.572 -0.5369 0.1426 1.0484 6001TIP3 H172626 0.967 2.784 9.640 -0.4542 -1.1164 1.7697 6001TIP3 H272627 1.109 2.740 9.615 0.1706 1.6222 0.0973 6002TIP3 OH272628 8.613 7.519 8.610 -0.4574 -0.3302 -0.1299 6002TIP3 H172629 8.598 7.458 8.537 -1.4193 0.1239 -0.3206 6002TIP3 H272630 8.707 7.512 8.627 -0.4801 -1.5877 -0.3930 6003TIP3 OH272631 5.273 10.444 14.268 -0.2928 0.0897 -0.1204 6003TIP3 H172632 5.339 10.375 14.259 0.1126 0.2789 1.2824 6003TIP3 H272633 5.322 10.525 14.255 -0.4778 0.1893 -0.1947 6004TIP3 OH272634 9.043 9.259 10.814 0.1354 0.3680 0.1636 6004TIP3 H172635 8.955 9.263 10.778 -0.0846 0.3770 0.6870 6004TIP3 H272636 9.030 9.269 10.908 0.5573 -1.2252 0.4147 6005TIP3 OH272637 9.247 8.054 10.493 -0.3357 -0.0017 0.3051 6005TIP3 H172638 9.328 8.097 10.520 -1.6715 2.0153 1.3899 6005TIP3 H272639 9.275 7.984 10.434 2.3707 -1.0578 2.6088 6006TIP3 OH272640 6.776 8.809 11.317 -0.1229 -0.0320 -0.3970 6006TIP3 H172641 6.714 8.869 11.358 0.4703 0.1116 0.3071 6006TIP3 H272642 6.839 8.866 11.273 -0.2419 -0.1684 -0.7476 6007TIP3 OH272643 8.986 11.238 8.126 -0.2679 -0.1114 -0.5957 6007TIP3 H172644 9.012 11.159 8.080 0.3167 0.3935 -1.1438 6007TIP3 H272645 8.986 11.307 8.059 1.3273 0.7879 0.2595 6008TIP3 OH272646 0.333 10.803 11.827 0.2763 -1.2471 -0.3743 6008TIP3 H172647 0.355 10.769 11.740 1.8831 2.0960 -1.4655 6008TIP3 H272648 0.307 10.894 11.811 -1.5178 -1.1532 2.4688 6009TIP3 OH272649 3.778 2.748 10.709 -0.3375 -0.2752 0.0266 6009TIP3 H172650 3.738 2.688 10.771 -1.4546 0.5069 0.0876 6009TIP3 H272651 3.871 2.729 10.714 -0.4234 -0.3337 1.8135 6010TIP3 OH272652 1.597 0.685 9.668 0.1506 -0.2549 0.4747 6010TIP3 H172653 1.555 0.602 9.644 1.1180 -1.3669 2.4215 6010TIP3 H272654 1.665 0.661 9.731 -0.8109 2.2252 2.6430 6011TIP3 OH272655 7.555 3.117 8.282 -0.4001 0.6506 0.6329 6011TIP3 H172656 7.615 3.190 8.277 -1.1814 1.2947 0.4491 6011TIP3 H272657 7.611 3.039 8.281 0.5743 1.2530 2.6247 6012TIP3 OH272658 5.456 7.208 9.352 -0.1916 0.4252 0.5785 6012TIP3 H172659 5.515 7.284 9.360 -0.2825 0.4084 1.5586 6012TIP3 H272660 5.427 7.191 9.442 -0.0959 -0.8393 0.3864 6013TIP3 OH272661 7.838 8.925 13.270 -0.2466 0.0349 0.3905 6013TIP3 H172662 7.881 8.980 13.336 -1.3401 -0.5170 1.6256 6013TIP3 H272663 7.909 8.876 13.229 0.5252 0.8653 0.7084 6014TIP3 OH272664 11.142 2.068 9.873 0.1892 -0.5289 -0.1701 6014TIP3 H172665 11.058 2.042 9.912 0.3397 -0.7053 0.0407 6014TIP3 H272666 11.201 1.995 9.892 0.3861 -0.4141 -0.3337 6015TIP3 OH272667 5.927 0.485 9.243 -0.3731 0.0950 0.0149 6015TIP3 H172668 5.847 0.524 9.208 -1.8086 -2.2049 0.5334 6015TIP3 H272669 5.956 0.424 9.176 -0.3201 -0.7079 0.7514 6016TIP3 OH272670 10.689 7.107 9.242 -0.6252 -0.5731 0.1205 6016TIP3 H172671 10.664 7.103 9.150 0.0034 0.0299 -0.0870 6016TIP3 H272672 10.720 7.019 9.263 -0.9648 -0.7668 -0.1912 6017TIP3 OH272673 3.961 5.097 11.722 0.2148 -0.3974 0.1710 6017TIP3 H172674 3.963 5.121 11.814 0.4567 0.1831 0.0213 6017TIP3 H272675 4.036 5.040 11.710 -0.8324 -1.9633 0.7116 6018TIP3 OH272676 2.539 5.445 13.762 0.3619 -0.2598 0.4249 6018TIP3 H172677 2.604 5.509 13.732 1.6841 -2.2319 -1.1373 6018TIP3 H272678 2.549 5.371 13.702 -3.3657 -0.6668 0.0848 6019TIP3 OH272679 11.292 4.333 13.876 -0.0270 -0.1785 -0.0325 6019TIP3 H172680 11.206 4.344 13.836 -0.8733 1.5975 2.0132 6019TIP3 H272681 11.319 4.244 13.854 -1.6984 -0.2571 -1.9659 6020TIP3 OH272682 7.876 9.524 9.787 0.0727 -0.7053 -0.4824 6020TIP3 H172683 7.943 9.488 9.845 -1.5804 -0.0728 1.9353 6020TIP3 H272684 7.793 9.496 9.824 -1.0901 0.0867 -2.3351 6021TIP3 OH272685 8.299 11.002 10.689 -0.2449 -0.6441 0.2735 6021TIP3 H172686 8.346 11.082 10.669 -1.5038 0.1730 0.4488 6021TIP3 H272687 8.339 10.969 10.769 -0.9763 0.8776 1.3086 6022TIP3 OH272688 2.883 10.900 9.442 0.0655 -0.4078 0.2119 6022TIP3 H172689 2.874 10.984 9.396 0.0031 -0.7206 -0.3571 6022TIP3 H272690 2.969 10.868 9.416 -0.5718 -1.2951 -0.9001 6023TIP3 OH272691 6.490 1.894 12.147 -0.0220 0.0994 -0.5528 6023TIP3 H172692 6.428 1.935 12.085 -0.5881 0.3434 0.1532 6023TIP3 H272693 6.436 1.831 12.195 0.0442 1.0194 0.7500 6024TIP3 OH272694 5.908 0.077 8.614 0.0301 0.6972 -0.5336 6024TIP3 H172695 5.855 0.101 8.538 -0.1327 -1.0928 -1.0150 6024TIP3 H272696 5.990 0.046 8.577 -0.1063 -0.3329 -0.0010 6025TIP3 OH272697 1.448 9.749 8.383 0.1231 0.2644 -0.3151 6025TIP3 H172698 1.449 9.762 8.478 1.5106 1.3404 -0.4450 6025TIP3 H272699 1.396 9.822 8.349 -1.0661 -0.5785 -0.3423 6026TIP3 OH272700 5.974 8.690 8.311 -0.4793 -0.0028 0.3863 6026TIP3 H172701 6.033 8.620 8.284 0.6801 1.3902 -0.8594 6026TIP3 H272702 5.918 8.704 8.234 -0.7729 0.3597 0.6635 6027TIP3 OH272703 6.924 9.961 6.723 0.1906 0.0612 0.3730 6027TIP3 H172704 6.970 10.032 6.679 1.6516 0.4718 2.3917 6027TIP3 H272705 6.838 9.957 6.681 1.1777 0.9386 -1.8465 6028TIP3 OH272706 1.528 1.701 14.203 -0.4479 0.3359 -0.2011 6028TIP3 H172707 1.480 1.733 14.279 -2.7912 1.4124 -1.9687 6028TIP3 H272708 1.592 1.769 14.184 -0.0230 0.1776 0.6215 6029TIP3 OH272709 2.522 8.883 10.571 -0.2197 -0.1822 -0.1453 6029TIP3 H172710 2.503 8.821 10.500 -2.9285 0.7069 -0.2999 6029TIP3 H272711 2.455 8.865 10.637 1.8155 -0.5220 1.9833 6030TIP3 OH272712 7.494 8.628 13.108 0.8971 -0.1021 -0.2755 6030TIP3 H172713 7.537 8.577 13.177 0.7807 -0.7976 -0.7089 6030TIP3 H272714 7.523 8.588 13.026 -0.3229 -0.4024 -0.5852 6031TIP3 OH272715 3.269 5.178 9.295 -0.0911 -0.3907 -0.2413 6031TIP3 H172716 3.219 5.107 9.255 -0.6311 -0.4542 0.5038 6031TIP3 H272717 3.205 5.223 9.350 0.4103 0.2537 -0.1760 6032TIP3 OH272718 5.129 8.855 10.630 0.7061 0.1117 0.7696 6032TIP3 H172719 5.066 8.868 10.558 0.9977 -0.4179 0.4127 6032TIP3 H272720 5.163 8.767 10.616 1.3558 0.3064 1.1012 6033TIP3 OH272721 9.564 9.185 10.306 -0.5469 0.5853 0.3391 6033TIP3 H172722 9.520 9.102 10.323 -0.4508 0.4657 0.0063 6033TIP3 H272723 9.602 9.210 10.390 -0.2213 0.0887 0.3443 6034TIP3 OH272724 8.081 3.278 10.348 0.6661 0.3313 -0.1064 6034TIP3 H172725 8.169 3.244 10.368 1.5775 1.8344 -1.3899 6034TIP3 H272726 8.084 3.302 10.256 -0.9236 0.9760 -0.0270 6035TIP3 OH272727 10.662 1.229 11.331 -0.0350 -0.1763 -0.0856 6035TIP3 H172728 10.643 1.138 11.312 -0.7402 0.0432 -0.4476 6035TIP3 H272729 10.733 1.252 11.270 -1.0299 0.0012 -1.2119 6036TIP3 OH272730 6.253 6.390 10.322 -0.1224 0.1021 0.2440 6036TIP3 H172731 6.318 6.323 10.345 0.2946 0.8121 1.2124 6036TIP3 H272732 6.238 6.377 10.228 0.7180 -0.6823 0.1948 6037TIP3 OH272733 3.378 5.822 13.152 0.2829 0.3469 -0.1756 6037TIP3 H172734 3.317 5.894 13.166 -0.8589 -0.3581 -1.3112 6037TIP3 H272735 3.324 5.751 13.116 1.5235 -0.7921 0.1167 6038TIP3 OH272736 2.506 4.720 11.541 0.5353 0.3232 0.2324 6038TIP3 H172737 2.526 4.741 11.633 0.5580 -0.0349 0.3104 6038TIP3 H272738 2.582 4.671 11.511 -0.2524 -1.1524 0.5650 6039TIP3 OH272739 3.934 1.634 13.478 0.0883 -0.5131 -0.6170 6039TIP3 H172740 4.018 1.658 13.516 -0.6302 0.6612 0.2962 6039TIP3 H272741 3.944 1.655 13.385 0.0842 1.8091 -0.1479 6040TIP3 OH272742 10.546 10.715 11.738 0.4799 -0.2805 -0.1302 6040TIP3 H172743 10.610 10.699 11.668 1.3034 2.0000 0.0188 6040TIP3 H272744 10.593 10.694 11.819 -0.3183 -2.4552 -0.1693 6041TIP3 OH272745 5.005 7.876 11.771 0.1075 -0.3748 0.3462 6041TIP3 H172746 5.057 7.942 11.817 -0.0465 1.8302 -2.3782 6041TIP3 H272747 5.068 7.831 11.715 -0.4111 0.5757 -1.0780 6042TIP3 OH272748 0.418 8.514 9.429 0.0739 0.2885 -0.1132 6042TIP3 H172749 0.358 8.440 9.418 2.0644 -1.3329 -0.6229 6042TIP3 H272750 0.479 8.506 9.356 1.2364 1.5560 0.6828 6043TIP3 OH272751 8.397 0.646 9.529 -0.3345 -0.1605 -0.5857 6043TIP3 H172752 8.430 0.564 9.493 -1.0409 0.0765 -1.8235 6043TIP3 H272753 8.338 0.681 9.462 0.2578 1.5780 -0.2652 6044TIP3 OH272754 8.130 2.123 10.804 0.1703 -0.0130 0.4907 6044TIP3 H172755 8.040 2.096 10.785 -1.0865 2.8433 1.6574 6044TIP3 H272756 8.144 2.097 10.895 0.1179 0.4579 0.6360 6045TIP3 OH272757 10.081 9.578 14.276 -0.1652 0.3433 0.0353 6045TIP3 H172758 10.077 9.595 14.182 -0.7705 -0.0704 -0.0140 6045TIP3 H272759 10.172 9.553 14.291 -0.2665 -0.4336 -0.5889 6046TIP3 OH272760 1.171 6.416 12.117 -0.6145 0.6412 0.2637 6046TIP3 H172761 1.219 6.475 12.059 1.2493 -1.6511 -0.7114 6046TIP3 H272762 1.100 6.382 12.064 -0.5098 0.5474 0.1831 6047TIP3 OH272763 6.234 2.545 8.724 0.0253 0.3010 -0.3093 6047TIP3 H172764 6.292 2.469 8.730 -0.0612 0.1975 -0.7116 6047TIP3 H272765 6.215 2.552 8.630 0.7501 1.3654 -0.3891 6048TIP3 OH272766 11.472 4.474 11.123 0.0741 -0.0590 0.1503 6048TIP3 H172767 11.423 4.528 11.061 0.7008 1.0186 0.5648 6048TIP3 H272768 11.423 4.480 11.205 0.9580 1.2032 0.6287 6049TIP3 OH272769 2.385 6.576 9.825 0.1731 0.3790 0.3117 6049TIP3 H172770 2.346 6.627 9.896 -0.1986 -0.3710 0.6690 6049TIP3 H272771 2.330 6.595 9.749 -0.1289 0.3007 0.5082 6050TIP3 OH272772 7.517 3.441 14.672 0.1493 -0.3645 -0.3996 6050TIP3 H172773 7.444 3.423 14.613 0.3199 0.0043 -0.7276 6050TIP3 H272774 7.588 3.469 14.614 -0.1614 1.5694 0.0930 6051TIP3 OH272775 3.953 8.084 13.982 -0.1379 0.3054 -0.0402 6051TIP3 H172776 3.979 8.105 14.072 -0.9703 0.1534 0.2395 6051TIP3 H272777 4.011 8.012 13.957 -1.2708 -1.0580 1.1151 6052TIP3 OH272778 10.042 10.188 9.238 1.0089 0.4573 0.3734 6052TIP3 H172779 10.057 10.230 9.153 1.0426 0.3389 0.3213 6052TIP3 H272780 10.119 10.133 9.251 0.1291 -1.0077 -0.3960 6053TIP3 OH272781 1.047 10.507 11.408 -0.6490 0.2612 -0.6838 6053TIP3 H172782 1.007 10.425 11.380 1.1779 -1.3980 1.2577 6053TIP3 H272783 0.994 10.537 11.482 -1.4724 1.0286 -1.5565 6054TIP3 OH272784 7.402 7.125 14.915 0.0906 0.2784 0.0946 6054TIP3 H172785 7.309 7.111 14.900 -0.2972 2.2850 0.3802 6054TIP3 H272786 7.444 7.092 14.836 -0.9550 0.3258 -0.5011 6055TIP3 OH272787 8.486 5.223 12.428 -0.0270 0.5813 0.6393 6055TIP3 H172788 8.403 5.183 12.404 -1.2784 3.3933 -0.1389 6055TIP3 H272789 8.514 5.175 12.506 -1.6662 -1.3053 0.1421 6056TIP3 OH272790 2.891 9.790 8.374 -0.6272 -0.4642 0.2693 6056TIP3 H172791 2.805 9.803 8.333 -0.0514 1.1143 -0.4901 6056TIP3 H272792 2.871 9.774 8.466 -1.7562 -0.3393 0.0613 6057TIP3 OH272793 6.132 1.599 7.614 0.3261 -0.5986 0.1045 6057TIP3 H172794 6.065 1.595 7.683 0.1325 0.1058 -0.0294 6057TIP3 H272795 6.211 1.566 7.655 0.4046 0.5320 0.9172 6058TIP3 OH272796 4.416 11.141 10.031 0.0521 -0.8233 -0.1613 6058TIP3 H172797 4.509 11.135 10.052 0.3621 1.2485 -0.7332 6058TIP3 H272798 4.412 11.138 9.935 -0.2383 1.0951 -0.2415 6059TIP3 OH272799 3.863 4.027 8.894 0.5852 0.1248 -0.0548 6059TIP3 H172800 3.849 4.074 8.976 -0.1147 0.5741 -0.4206 6059TIP3 H272801 3.921 3.954 8.917 -0.3380 -0.2892 1.0111 6060TIP3 OH272802 8.073 0.149 12.722 -0.1607 0.0509 0.5119 6060TIP3 H172803 8.142 0.146 12.656 -0.5694 0.3186 0.0594 6060TIP3 H272804 8.055 0.242 12.733 -1.3044 -0.0473 -0.3034 6061TIP3 OH272805 1.369 9.699 9.029 -0.1465 0.0637 0.4421 6061TIP3 H172806 1.302 9.655 9.082 0.8161 -0.8589 0.9224 6061TIP3 H272807 1.446 9.644 9.037 0.1023 0.0112 -1.7646 6062TIP3 OH272808 4.570 6.773 14.431 0.1187 -0.1511 0.1546 6062TIP3 H172809 4.602 6.863 14.420 -1.0794 0.4136 1.1260 6062TIP3 H272810 4.505 6.763 14.361 -1.1364 0.4203 1.2078 6063TIP3 OH272811 9.621 7.316 7.872 0.6137 0.2833 0.3931 6063TIP3 H172812 9.644 7.355 7.788 -0.1638 0.4352 0.2466 6063TIP3 H272813 9.526 7.311 7.871 0.6159 -0.0002 1.1375 6064TIP3 OH272814 7.301 6.249 14.889 0.0158 0.0120 0.3508 6064TIP3 H172815 7.326 6.305 14.816 0.6359 -0.0182 0.5262 6064TIP3 H272816 7.235 6.298 14.936 1.5008 1.2262 1.2716 6065TIP3 OH272817 6.154 1.114 13.992 -0.1500 0.0221 0.1192 6065TIP3 H172818 6.161 1.187 14.053 -0.1639 -1.6583 2.2402 6065TIP3 H272819 6.068 1.125 13.951 -1.2861 -0.1303 2.3037 6066TIP3 OH272820 4.230 3.600 12.954 0.1687 0.1059 -0.6143 6066TIP3 H172821 4.214 3.542 12.880 0.0920 -0.6402 -0.0247 6066TIP3 H272822 4.165 3.573 13.020 0.8831 0.0846 0.0994 6067TIP3 OH272823 6.860 4.130 11.232 0.3684 -0.1860 0.0363 6067TIP3 H172824 6.838 4.071 11.304 0.9426 0.3050 0.6326 6067TIP3 H272825 6.955 4.140 11.237 0.3492 0.2982 -0.4347 6068TIP3 OH272826 8.702 8.937 8.519 -0.2590 -0.1155 0.4328 6068TIP3 H172827 8.630 8.995 8.496 -1.3139 -0.9748 1.4965 6068TIP3 H272828 8.672 8.888 8.595 2.2679 1.0506 2.3242 6069TIP3 OH272829 5.323 1.866 8.595 0.3512 0.2569 -0.1153 6069TIP3 H172830 5.346 1.776 8.572 -0.2351 0.0235 0.1841 6069TIP3 H272831 5.309 1.864 8.690 1.6087 0.9580 0.1035 6070TIP3 OH272832 3.720 7.117 8.527 0.4943 0.2325 -0.1674 6070TIP3 H172833 3.779 7.043 8.542 0.8995 0.6362 0.2493 6070TIP3 H272834 3.673 7.127 8.609 -1.0513 -0.8522 -0.8685 6071TIP3 OH272835 6.695 4.561 9.143 0.1024 -0.1032 0.0677 6071TIP3 H172836 6.663 4.528 9.059 1.3590 0.6768 -0.7605 6071TIP3 H272837 6.685 4.656 9.137 -1.1108 -0.1148 1.3949 6072TIP3 OH272838 4.369 3.939 10.062 -0.4033 -0.2018 0.8064 6072TIP3 H172839 4.376 4.034 10.071 -2.2134 0.4191 -2.6663 6072TIP3 H272840 4.281 3.918 10.094 0.2572 -0.8601 2.2436 6073TIP3 OH272841 0.179 10.490 7.768 -0.0307 -0.8200 0.2153 6073TIP3 H172842 0.132 10.531 7.696 0.1369 1.2388 1.2184 6073TIP3 H272843 0.145 10.533 7.847 0.2959 -2.4988 1.3244 6074TIP3 OH272844 9.232 7.089 8.688 -0.3803 0.2947 0.2368 6074TIP3 H172845 9.320 7.110 8.721 -0.5917 0.1859 0.8904 6074TIP3 H272846 9.175 7.100 8.764 -0.9955 0.7496 -0.2802 6075TIP3 OH272847 7.074 0.147 10.960 0.4578 0.0199 0.4715 6075TIP3 H172848 7.080 0.171 10.867 0.7018 -0.4641 0.3554 6075TIP3 H272849 6.994 0.188 10.991 0.5175 0.4119 0.1131 6076TIP3 OH272850 9.938 2.194 12.366 0.1453 -0.1628 -0.5326 6076TIP3 H172851 9.965 2.277 12.325 0.4496 -0.4581 -0.9355 6076TIP3 H272852 9.947 2.129 12.297 -2.0664 -0.2229 -0.8342 6077TIP3 OH272853 7.250 8.218 15.080 -0.1251 -0.0397 0.0681 6077TIP3 H172854 7.172 8.162 15.083 -0.2630 0.1956 1.5773 6077TIP3 H272855 7.273 8.222 14.987 -1.1443 -1.1709 -0.2598 6078TIP3 OH272856 7.538 5.832 10.797 -0.1086 0.5125 -0.4175 6078TIP3 H172857 7.490 5.777 10.734 2.0161 -0.0091 -1.6573 6078TIP3 H272858 7.563 5.773 10.867 0.8850 0.1976 -1.0211 6079TIP3 OH272859 3.034 5.565 13.783 0.0155 -0.0472 0.2609 6079TIP3 H172860 2.997 5.559 13.871 1.4000 1.1023 0.9696 6079TIP3 H272861 3.076 5.651 13.781 2.0464 -0.9940 -0.6794 6080TIP3 OH272862 8.407 3.054 7.763 0.1011 -0.4011 0.1408 6080TIP3 H172863 8.477 3.056 7.699 -1.5084 -0.4306 -1.7045 6080TIP3 H272864 8.385 2.962 7.772 1.1109 -0.5322 1.7184 6081TIP3 OH272865 3.527 11.006 10.188 -0.4527 0.1038 0.2868 6081TIP3 H172866 3.555 11.061 10.261 -0.2111 -0.9374 1.0010 6081TIP3 H272867 3.607 10.994 10.136 -0.7033 1.1290 -0.3459 6082TIP3 OH272868 7.734 10.429 9.899 0.3964 -0.5106 -0.0650 6082TIP3 H172869 7.785 10.473 9.831 -1.7292 0.7628 -0.9306 6082TIP3 H272870 7.676 10.370 9.850 0.3116 -1.1648 0.8093 6083TIP3 OH272871 6.818 1.824 10.191 -0.1178 0.7553 -0.1004 6083TIP3 H172872 6.781 1.913 10.196 -1.4380 0.3710 -2.0437 6083TIP3 H272873 6.895 1.833 10.135 -1.2097 0.4436 -1.7144 6084TIP3 OH272874 7.637 11.217 14.075 -0.3309 0.0922 -0.1225 6084TIP3 H172875 7.548 11.247 14.090 -0.0012 1.8264 -1.3466 6084TIP3 H272876 7.638 11.193 13.982 0.6496 0.7898 -0.3045 6085TIP3 OH272877 8.569 7.179 8.183 -0.5486 0.4057 0.1207 6085TIP3 H172878 8.627 7.103 8.182 -0.1083 0.7410 0.3009 6085TIP3 H272879 8.620 7.250 8.146 -0.6125 0.8676 0.8865 6086TIP3 OH272880 7.464 7.121 8.440 -0.1212 0.0614 -0.0687 6086TIP3 H172881 7.375 7.146 8.466 0.0430 0.1760 0.4065 6086TIP3 H272882 7.453 7.046 8.382 -0.4339 -1.4137 1.7953 6087TIP3 OH272883 7.816 4.124 10.115 0.0910 -0.0297 -0.7404 6087TIP3 H172884 7.816 4.062 10.042 -0.0685 0.1520 -0.8984 6087TIP3 H272885 7.832 4.209 10.074 1.4969 -0.1121 -0.3943 6088TIP3 OH272886 5.875 7.607 5.690 0.2697 -0.2088 0.6970 6088TIP3 H172887 5.892 7.572 5.602 0.0943 -0.9587 0.9537 6088TIP3 H272888 5.785 7.637 5.687 -0.0321 -1.0632 0.8747 6089TIP3 OH272889 7.789 2.511 14.141 -0.6121 0.1511 -0.4031 6089TIP3 H172890 7.731 2.509 14.065 -0.9038 -0.1371 -0.1742 6089TIP3 H272891 7.731 2.533 14.215 -0.2057 1.2095 -0.3761 6090TIP3 OH272892 10.938 8.869 8.889 0.1174 -0.3285 0.7165 6090TIP3 H172893 10.947 8.788 8.839 -0.8963 0.5632 -1.0317 6090TIP3 H272894 10.876 8.922 8.838 1.6042 2.0130 1.1565 6091TIP3 OH272895 10.879 0.972 13.894 -0.0274 0.5568 0.1845 6091TIP3 H172896 10.864 1.049 13.839 -1.5095 -0.7635 -1.3495 6091TIP3 H272897 10.970 0.949 13.877 -0.0804 0.9462 -0.7075 6092TIP3 OH272898 1.534 11.176 9.252 -0.2706 0.0211 -0.6090 6092TIP3 H172899 1.559 11.218 9.335 -0.6076 -0.7115 -0.1212 6092TIP3 H272900 1.507 11.088 9.278 -0.0268 -0.3391 -1.5521 6093TIP3 OH272901 10.023 8.621 9.334 0.0065 0.2158 0.1497 6093TIP3 H172902 10.005 8.540 9.285 1.5271 -0.6088 0.8669 6093TIP3 H272903 9.968 8.614 9.412 1.4579 -1.0934 1.1314 6094TIP3 OH272904 7.371 0.203 14.404 0.0368 0.1381 -0.5415 6094TIP3 H172905 7.278 0.178 14.405 -0.7362 2.7010 -0.6105 6094TIP3 H272906 7.412 0.143 14.342 -1.4162 -1.5105 0.0201 6095TIP3 OH272907 6.481 5.511 13.812 -0.2282 0.0925 0.2222 6095TIP3 H172908 6.435 5.534 13.893 0.3585 -0.8111 0.8421 6095TIP3 H272909 6.524 5.592 13.785 -0.2344 0.3518 0.9591 6096TIP3 OH272910 5.041 5.244 9.281 0.0834 0.0530 0.7970 6096TIP3 H172911 5.099 5.257 9.207 0.5442 0.0071 1.1457 6096TIP3 H272912 4.973 5.310 9.271 0.7990 0.8307 0.9778 6097TIP3 OH272913 5.397 7.026 8.390 -0.1315 -0.1601 -0.0984 6097TIP3 H172914 5.382 7.006 8.483 0.2672 0.3968 0.0938 6097TIP3 H272915 5.349 7.108 8.375 -0.5604 -0.4834 -0.5001 6098TIP3 OH272916 11.033 8.485 7.237 0.2813 -0.1618 -0.3704 6098TIP3 H172917 11.122 8.483 7.202 0.3600 1.4219 -0.2976 6098TIP3 H272918 10.977 8.491 7.159 0.2481 -0.6309 -0.3884 6099TIP3 OH272919 0.474 7.239 10.365 -0.3413 -0.4616 -0.0605 6099TIP3 H172920 0.383 7.240 10.333 -0.3661 0.2124 0.0011 6099TIP3 H272921 0.523 7.286 10.298 -0.0861 -0.5889 0.0372 6100TIP3 OH272922 8.999 8.272 9.797 0.1690 -0.8040 -0.7818 6100TIP3 H172923 9.080 8.229 9.824 0.2709 -0.3295 -0.3139 6100TIP3 H272924 8.942 8.267 9.873 -0.0392 -0.6463 -0.9254 6101TIP3 OH272925 3.414 5.328 13.591 -0.5490 0.4976 0.4485 6101TIP3 H172926 3.433 5.380 13.513 -1.1722 -0.7564 -0.5664 6101TIP3 H272927 3.324 5.351 13.615 -2.1704 -2.4829 -2.0538 6102TIP3 OH272928 1.915 2.428 10.009 0.5706 -0.0463 0.2695 6102TIP3 H172929 1.931 2.401 9.919 -1.2880 -0.3659 0.0148 6102TIP3 H272930 1.909 2.523 10.006 0.1981 -0.0811 0.0163 6103TIP3 OH272931 2.888 6.327 12.119 0.6359 0.8117 0.2356 6103TIP3 H172932 2.855 6.407 12.161 -1.2066 0.4515 -0.4160 6103TIP3 H272933 2.871 6.258 12.183 -0.7543 0.4973 -0.4283 6104TIP3 OH272934 4.187 8.728 7.831 -0.0167 0.0467 0.0198 6104TIP3 H172935 4.257 8.710 7.894 0.0522 0.7623 0.1549 6104TIP3 H272936 4.111 8.751 7.884 -0.5673 -1.3809 -0.1054 6105TIP3 OH272937 9.523 6.391 13.993 0.4327 0.0144 -0.7117 6105TIP3 H172938 9.558 6.470 14.033 0.4352 0.2089 -1.0913 6105TIP3 H272939 9.441 6.419 13.952 0.1228 -0.3108 -0.3237 6106TIP3 OH272940 10.293 8.689 14.855 -0.2655 0.0701 0.1760 6106TIP3 H172941 10.350 8.621 14.818 0.4371 1.0755 -0.6421 6106TIP3 H272942 10.320 8.696 14.947 -1.4878 -1.8980 0.7408 6107TIP3 OH272943 11.452 6.688 8.159 0.4019 -0.1586 0.1964 6107TIP3 H172944 11.368 6.733 8.172 0.4613 -0.4403 1.8134 6107TIP3 H272945 11.473 6.702 8.067 -0.3169 1.8477 0.2887 6108TIP3 OH272946 6.993 1.485 10.064 -0.0193 0.1592 0.3773 6108TIP3 H172947 7.068 1.426 10.073 0.2522 0.7246 2.2490 6108TIP3 H272948 6.945 1.475 10.146 -1.1765 0.9342 -0.1802 6109TIP3 OH272949 3.771 8.085 8.036 -0.1675 -0.1254 -0.3833 6109TIP3 H172950 3.799 8.030 8.109 0.2836 -0.0330 -0.4828 6109TIP3 H272951 3.721 8.156 8.077 -2.1076 -1.4213 -0.3679 6110TIP3 OH272952 5.367 2.056 11.918 -0.4862 -0.5301 0.6079 6110TIP3 H172953 5.383 2.142 11.958 -0.2968 -1.2795 2.2306 6110TIP3 H272954 5.273 2.043 11.924 -0.4728 -0.5870 0.6987 6111TIP3 OH272955 8.813 11.014 14.087 0.3310 0.4866 -0.3145 6111TIP3 H172956 8.778 10.925 14.094 2.9365 -0.7812 -1.6872 6111TIP3 H272957 8.808 11.049 14.176 -0.0194 -1.3357 0.4335 6112TIP3 OH272958 1.335 10.797 10.305 -0.4903 -0.3942 0.2978 6112TIP3 H172959 1.322 10.807 10.399 0.8146 1.5871 0.3112 6112TIP3 H272960 1.425 10.766 10.296 -0.3678 0.1273 -0.3326 6113TIP3 OH272961 9.645 10.326 9.502 -0.1421 0.1617 -0.3449 6113TIP3 H172962 9.710 10.352 9.437 -0.3675 1.1054 -0.1967 6113TIP3 H272963 9.696 10.294 9.576 0.1259 -0.2287 -0.6927 6114TIP3 OH272964 11.466 7.595 8.358 0.3186 -0.1015 -0.4723 6114TIP3 H172965 11.408 7.608 8.283 1.7216 2.8971 -1.1652 6114TIP3 H272966 11.425 7.645 8.429 -0.5959 -2.2948 0.6446 6115TIP3 OH272967 7.078 5.108 8.615 0.9455 0.1807 0.2734 6115TIP3 H172968 7.127 5.164 8.555 -0.4842 1.8485 0.5678 6115TIP3 H272969 7.060 5.029 8.565 0.9263 0.9788 -1.0343 6116TIP3 OH272970 10.512 5.226 11.619 -0.1767 0.2280 0.3724 6116TIP3 H172971 10.454 5.150 11.616 -0.3920 0.3481 1.2145 6116TIP3 H272972 10.503 5.266 11.532 -0.1153 -0.6591 -0.0485 6117TIP3 OH272973 7.037 10.831 10.192 0.8170 0.1332 -0.7490 6117TIP3 H172974 6.950 10.794 10.207 1.1191 -0.0131 0.8253 6117TIP3 H272975 7.021 10.909 10.139 -0.1560 -0.4708 -1.3867 6118TIP3 OH272976 10.636 11.031 11.743 -0.1624 1.0496 -0.2368 6118TIP3 H172977 10.589 11.022 11.660 -0.4852 0.5800 -0.0068 6118TIP3 H272978 10.630 10.945 11.783 4.5302 -0.4369 -2.0700 6119TIP3 OH272979 10.889 8.406 9.832 -0.3390 -0.2057 -0.2204 6119TIP3 H172980 10.981 8.416 9.806 -0.0138 -2.0249 0.0883 6119TIP3 H272981 10.871 8.312 9.821 -1.6693 -0.1709 1.2623 6120TIP3 OH272982 8.424 7.980 10.368 0.0049 -0.0057 0.0926 6120TIP3 H172983 8.490 8.032 10.323 -0.9220 0.2978 -0.9548 6120TIP3 H272984 8.393 8.036 10.439 1.9469 -0.7325 1.6339 6121TIP3 OH272985 10.169 2.632 14.218 0.1845 0.6547 -0.4400 6121TIP3 H172986 10.241 2.615 14.157 -0.3663 -0.6668 -0.7604 6121TIP3 H272987 10.211 2.647 14.302 0.8293 -0.5461 -0.5292 6122TIP3 OH272988 10.393 5.953 9.764 0.0922 0.0403 0.2774 6122TIP3 H172989 10.354 5.923 9.682 -1.1531 2.1472 0.0114 6122TIP3 H272990 10.424 6.042 9.744 0.4711 0.2903 1.8668 6123TIP3 OH272991 3.101 8.074 9.591 -0.0914 0.1259 -0.4930 6123TIP3 H172992 3.089 8.033 9.506 -0.4593 -3.2846 1.0567 6123TIP3 H272993 3.013 8.099 9.619 -0.0178 0.8538 -0.8713 6124TIP3 OH272994 0.831 7.378 10.578 -0.4189 0.1277 -0.0555 6124TIP3 H172995 0.843 7.472 10.575 0.6576 -0.0156 -1.9688 6124TIP3 H272996 0.897 7.347 10.639 -0.3342 0.5557 0.0699 6125TIP3 OH272997 4.735 6.739 9.929 -0.2061 0.0778 -0.0478 6125TIP3 H172998 4.689 6.726 9.846 0.5051 -1.5028 -0.2318 6125TIP3 H272999 4.826 6.718 9.910 -0.0678 -0.5388 1.1760 6126TIP3 OH273000 8.491 8.399 7.856 0.4494 0.1054 0.3726 6126TIP3 H173001 8.532 8.439 7.933 0.8873 1.1072 -0.3565 6126TIP3 H273002 8.521 8.453 7.783 -0.2184 -0.6386 -0.4641 6127TIP3 OH273003 9.419 10.691 9.747 -0.4534 -0.6497 0.2171 6127TIP3 H173004 9.442 10.631 9.676 -0.1182 1.6539 -1.7497 6127TIP3 H273005 9.325 10.679 9.760 -0.8916 0.0819 -1.8878 6128TIP3 OH273006 10.303 8.727 7.901 0.2766 0.3291 0.2241 6128TIP3 H173007 10.342 8.812 7.922 0.6036 0.5827 -1.2829 6128TIP3 H273008 10.366 8.686 7.842 -0.4518 -0.4496 -0.0243 6129TIP3 OH273009 0.668 8.544 10.536 -0.7082 -0.5016 0.2457 6129TIP3 H173010 0.730 8.617 10.538 -0.2348 -0.8748 -0.3672 6129TIP3 H273011 0.607 8.567 10.466 -2.3498 0.7064 1.9836 6130TIP3 OH273012 10.532 0.447 13.350 0.3836 -0.4247 0.4816 6130TIP3 H173013 10.437 0.455 13.339 0.2269 -1.1729 1.1791 6130TIP3 H273014 10.569 0.514 13.292 -0.6105 1.4818 1.9629 6131TIP3 OH273015 10.407 1.409 13.196 -0.2038 0.1066 0.3814 6131TIP3 H173016 10.426 1.337 13.257 -1.2815 0.6777 1.4460 6131TIP3 H273017 10.411 1.369 13.110 0.9577 -0.8272 0.8294 6132TIP3 OH273018 5.088 1.388 7.262 -0.1889 -0.4921 0.3857 6132TIP3 H173019 5.143 1.321 7.221 1.7248 1.1647 0.1258 6132TIP3 H273020 5.145 1.432 7.325 -0.5597 2.5647 -1.2351 6133TIP3 OH273021 7.616 9.887 10.487 -0.2658 -0.0920 0.4236 6133TIP3 H173022 7.562 9.923 10.557 1.3800 1.1650 1.1224 6133TIP3 H273023 7.695 9.856 10.532 -0.6390 -2.5355 -0.4645 6134TIP3 OH273024 10.235 3.553 9.327 0.0812 -0.3726 -0.1830 6134TIP3 H173025 10.190 3.591 9.403 -0.3177 0.1283 -0.6560 6134TIP3 H273026 10.259 3.465 9.354 2.4832 0.7073 1.5491 6135TIP3 OH273027 5.845 4.149 7.253 -0.1655 -0.0097 -0.2690 6135TIP3 H173028 5.770 4.207 7.264 -0.9190 -0.8776 -0.6676 6135TIP3 H273029 5.823 4.072 7.305 1.0945 0.2907 0.7518 6136TIP3 OH273030 6.479 0.959 12.023 0.0208 0.1978 0.0268 6136TIP3 H173031 6.497 0.865 12.026 -0.9069 0.0370 1.4520 6136TIP3 H273032 6.493 0.989 12.113 1.9622 1.7787 -0.7344 6137TIP3 OH273033 6.812 0.373 11.816 -0.2457 -0.2083 0.1007 6137TIP3 H173034 6.901 0.399 11.790 -0.0948 -0.8721 -0.0787 6137TIP3 H273035 6.816 0.277 11.822 -0.4182 -0.1307 2.0984 6138TIP3 OH273036 6.156 9.272 15.558 0.1410 0.2717 -0.6966 6138TIP3 H173037 6.158 9.338 15.488 2.5332 -0.1703 -1.1486 6138TIP3 H273038 6.193 9.194 15.517 -1.3196 -0.9654 0.2381 6139TIP3 OH273039 6.977 11.283 14.592 0.8671 0.3359 0.4646 6139TIP3 H173040 6.932 11.344 14.651 0.5674 1.4312 -0.8297 6139TIP3 H273041 7.068 11.282 14.624 0.6077 0.5203 1.2309 6140TIP3 OH273042 9.165 5.144 10.178 -0.3948 -0.1592 -0.4681 6140TIP3 H173043 9.221 5.152 10.101 0.7544 1.0024 0.4431 6140TIP3 H273044 9.145 5.235 10.202 0.0447 -0.4531 1.1299 6141TIP3 OH273045 7.537 4.341 14.461 0.3390 0.3186 -0.2194 6141TIP3 H173046 7.602 4.272 14.477 0.7728 0.9181 0.7089 6141TIP3 H273047 7.453 4.294 14.459 0.6191 -0.2358 0.4702 6142TIP3 OH273048 6.770 5.237 11.502 -0.8566 -0.6282 0.4057 6142TIP3 H173049 6.795 5.158 11.454 -1.8359 -0.7115 -0.0014 6142TIP3 H273050 6.743 5.299 11.434 -1.1988 -0.3512 0.7878 6143TIP3 OH273051 3.475 2.679 11.066 0.3349 0.2124 -0.6964 6143TIP3 H173052 3.435 2.641 11.144 -1.4250 -0.8417 -2.0364 6143TIP3 H273053 3.547 2.732 11.099 -0.0962 -0.5350 1.5964 6144TIP3 OH273054 11.109 1.057 12.362 -0.2737 0.3284 -0.1476 6144TIP3 H173055 11.117 0.988 12.296 -2.5548 0.7820 -0.9918 6144TIP3 H273056 11.189 1.109 12.353 0.0455 -0.3812 -1.6505 6145TIP3 OH273057 7.959 1.040 10.362 0.7538 0.3162 0.4777 6145TIP3 H173058 7.865 1.049 10.352 0.8238 -0.1121 -0.7265 6145TIP3 H273059 7.986 1.122 10.405 -0.3028 -0.1201 2.0536 6146TIP3 OH273060 8.037 0.039 11.561 0.1969 -0.1512 0.0436 6146TIP3 H173061 8.011 0.063 11.650 0.8914 1.6411 -0.1969 6146TIP3 H273062 7.986 -0.040 11.542 -2.2250 1.0851 0.9562 6147TIP3 OH273063 0.279 6.201 13.071 0.1603 0.4609 -0.4976 6147TIP3 H173064 0.316 6.179 13.157 1.1924 1.9678 -0.5136 6147TIP3 H273065 0.234 6.121 13.043 2.7099 -1.2534 -0.0797 6148TIP3 OH273066 3.195 10.049 10.262 0.4228 0.1481 0.6349 6148TIP3 H173067 3.184 10.041 10.167 -1.4017 -0.2609 0.8511 6148TIP3 H273068 3.251 10.126 10.273 1.0098 -0.0326 -0.7709 6149TIP3 OH273069 8.682 6.215 14.315 0.2277 0.1258 0.1659 6149TIP3 H173070 8.634 6.273 14.255 0.8953 0.1653 -0.3395 6149TIP3 H273071 8.639 6.228 14.400 -1.0512 -0.2898 -0.3891 6150TIP3 OH273072 7.917 7.748 8.694 -0.3404 0.3822 0.4186 6150TIP3 H173073 7.878 7.674 8.648 1.8694 -2.1585 2.2804 6150TIP3 H273074 8.010 7.746 8.669 -0.5741 4.3846 -1.6199 6151TIP3 OH273075 11.238 11.496 12.859 -0.0152 0.5916 -0.0625 6151TIP3 H173076 11.242 11.507 12.954 -1.0480 0.0570 0.0496 6151TIP3 H273077 11.327 11.469 12.835 0.0458 -0.0862 0.8621 6152TIP3 OH273078 3.009 9.127 12.182 0.8402 -0.4341 0.4855 6152TIP3 H173079 3.086 9.107 12.129 -0.4290 -1.3359 -1.1196 6152TIP3 H273080 3.020 9.219 12.207 2.1796 -0.4107 -0.1086 6153TIP3 OH273081 2.985 0.116 10.030 0.1896 -0.2349 -0.2036 6153TIP3 H173082 2.890 0.124 10.018 0.3225 0.5685 -0.8257 6153TIP3 H273083 3.022 0.158 9.953 1.0629 0.3541 0.5207 6154TIP3 OH273084 5.283 2.713 14.018 0.4078 -0.3280 -0.1572 6154TIP3 H173085 5.333 2.787 14.053 -2.1389 0.7810 1.4766 6154TIP3 H273086 5.260 2.661 14.095 0.7451 -1.9160 -1.1033 6155TIP3 OH273087 9.130 0.081 13.945 -0.0805 0.0997 -0.1034 6155TIP3 H173088 9.223 0.091 13.965 -0.1390 1.3240 -0.3991 6155TIP3 H273089 9.087 0.099 14.029 -0.0227 -2.2535 0.5256 6156TIP3 OH273090 2.616 3.385 13.486 -0.0369 0.4300 -0.3281 6156TIP3 H173091 2.705 3.374 13.520 0.4194 1.0459 -1.2846 6156TIP3 H273092 2.575 3.448 13.545 1.0379 2.1788 -1.3555 6157TIP3 OH273093 6.355 7.058 9.422 -0.1692 0.1666 0.5606 6157TIP3 H173094 6.375 7.095 9.508 1.3185 -0.9424 0.7167 6157TIP3 H273095 6.286 6.994 9.438 -0.4722 0.5436 0.7835 6158TIP3 OH273096 9.338 8.086 14.886 -0.0946 0.5886 0.4460 6158TIP3 H173097 9.391 8.088 14.966 -1.7762 -3.3577 1.9374 6158TIP3 H273098 9.391 8.035 14.824 -0.9349 -1.1367 1.0655 6159TIP3 OH273099 0.478 5.949 10.350 0.6095 -0.0968 0.4587 6159TIP3 H173100 0.470 6.032 10.397 -0.9170 0.3856 -0.5519 6159TIP3 H273101 0.484 5.883 10.419 -0.0367 0.7113 1.3239 6160TIP3 OH273102 0.702 5.095 11.220 -0.5417 -0.3753 -0.6276 6160TIP3 H173103 0.726 5.016 11.172 -3.1234 -1.8894 0.3328 6160TIP3 H273104 0.651 5.063 11.295 0.8710 2.0426 1.5433 6161TIP3 OH273105 10.386 1.379 11.220 0.1537 -0.2229 0.3175 6161TIP3 H173106 10.462 1.322 11.206 -0.5494 -0.9503 -0.7097 6161TIP3 H273107 10.422 1.468 11.218 0.7098 -0.3686 -2.8619 6162TIP3 OH273108 9.902 3.171 12.828 -0.0366 -0.0975 -0.7130 6162TIP3 H173109 9.832 3.235 12.844 2.0859 1.9855 1.1199 6162TIP3 H273110 9.981 3.224 12.825 1.7605 -2.5860 -0.1262 6163TIP3 OH273111 0.994 10.895 9.676 -0.6559 0.4378 0.3512 6163TIP3 H173112 1.004 10.818 9.732 -0.5823 0.7571 0.7797 6163TIP3 H273113 1.084 10.919 9.652 -0.7616 -1.2522 -2.0612 6164TIP3 OH273114 5.844 9.865 9.688 0.3577 0.4840 -0.2100 6164TIP3 H173115 5.759 9.899 9.659 0.4871 0.1747 -0.9700 6164TIP3 H273116 5.905 9.891 9.619 1.4080 2.9362 1.4849 6165TIP3 OH273117 8.287 3.306 14.927 -0.4411 0.2719 0.0056 6165TIP3 H173118 8.286 3.210 14.923 0.1836 0.3049 -1.7894 6165TIP3 H273119 8.373 3.328 14.962 -1.3033 0.1997 2.3843 6166TIP3 OH273120 5.362 6.798 12.645 0.3860 -0.0689 -0.5535 6166TIP3 H173121 5.279 6.752 12.657 0.8982 -0.8711 -0.0349 6166TIP3 H273122 5.380 6.790 12.551 0.0375 -0.1557 -0.6161 6167TIP3 OH273123 9.785 10.086 13.061 -0.1187 -0.0482 0.1073 6167TIP3 H173124 9.710 10.067 13.005 0.0329 -2.3188 0.5854 6167TIP3 H273125 9.862 10.064 13.008 0.2118 1.3678 -0.0496 6168TIP3 OH273126 8.792 10.068 9.727 0.7606 -0.2813 0.3226 6168TIP3 H173127 8.770 10.016 9.650 1.1935 -0.0182 0.0151 6168TIP3 H273128 8.754 10.154 9.709 0.8134 -0.2366 0.4286 6169TIP3 OH273129 0.551 10.575 11.057 -0.0802 -0.1987 0.0945 6169TIP3 H173130 0.574 10.666 11.037 1.0268 -0.4286 0.2625 6169TIP3 H273131 0.634 10.534 11.081 -0.8952 -0.7088 2.2214 6170TIP3 OH273132 7.781 2.395 11.155 0.0665 0.4985 0.1820 6170TIP3 H173133 7.764 2.387 11.061 2.5160 0.4992 -0.3251 6170TIP3 H273134 7.756 2.486 11.175 -0.4646 0.5066 -0.4536 6171TIP3 OH273135 10.613 4.025 9.436 -0.1795 -0.1622 -0.2284 6171TIP3 H173136 10.597 3.935 9.409 -0.1335 -0.5679 1.0178 6171TIP3 H273137 10.698 4.022 9.481 -1.2304 -0.0153 1.9221 6172TIP3 OH273138 10.508 9.409 11.299 -0.6228 0.2697 0.3886 6172TIP3 H173139 10.564 9.335 11.321 -2.2601 -1.7980 -1.8711 6172TIP3 H273140 10.437 9.405 11.364 -1.3938 -1.0220 -0.4939 6173TIP3 OH273141 0.987 9.307 11.992 -0.2376 0.3254 0.9010 6173TIP3 H173142 0.976 9.224 12.039 -0.0576 -0.5954 -0.6208 6173TIP3 H273143 1.075 9.301 11.954 -0.6584 0.7130 -0.1607 6174TIP3 OH273144 1.798 0.862 10.302 0.2714 -0.1783 0.5600 6174TIP3 H173145 1.872 0.823 10.350 1.4961 2.3292 0.8467 6174TIP3 H273146 1.744 0.903 10.369 1.0771 1.8766 0.0056 6175TIP3 OH273147 0.600 1.877 7.723 0.3222 0.4288 -0.5210 6175TIP3 H173148 0.541 1.827 7.667 -0.1826 0.3060 0.1076 6175TIP3 H273149 0.549 1.954 7.749 0.4728 0.3834 -0.0750 6176TIP3 OH273150 0.877 5.080 8.394 -0.0230 -0.4770 0.5354 6176TIP3 H173151 0.855 5.160 8.442 -1.5756 -0.1014 -0.7366 6176TIP3 H273152 0.848 5.009 8.452 -0.2105 -0.0881 0.9248 6177TIP3 OH273153 7.839 7.436 9.022 -0.0388 0.1358 -0.0933 6177TIP3 H173154 7.744 7.432 9.021 -0.0502 0.3625 -0.5529 6177TIP3 H273155 7.867 7.354 9.061 -0.4200 -0.1171 -0.3490 6178TIP3 OH273156 0.610 5.788 12.655 0.1006 0.5662 -0.3121 6178TIP3 H173157 0.548 5.852 12.621 -0.0603 0.9049 0.6192 6178TIP3 H273158 0.650 5.750 12.576 -0.9555 0.6586 -0.9151 6179TIP3 OH273159 3.757 9.088 10.898 0.0902 -0.0842 0.0349 6179TIP3 H173160 3.688 9.151 10.876 -0.3852 -0.7310 -0.4005 6179TIP3 H273161 3.770 9.098 10.992 0.6418 1.2626 -0.1749 6180TIP3 OH273162 2.200 3.992 12.404 -0.5304 0.0173 0.3695 6180TIP3 H173163 2.184 3.943 12.323 -1.7216 0.4068 0.3527 6180TIP3 H273164 2.180 3.929 12.473 0.1472 -0.2092 0.3593 6181TIP3 OH273165 0.562 1.726 12.642 -0.2794 -0.1498 0.0039 6181TIP3 H173166 0.548 1.668 12.717 -2.0300 1.3187 0.8909 6181TIP3 H273167 0.645 1.769 12.661 0.9824 -2.1580 -0.6035 6182TIP3 OH273168 10.879 9.714 11.341 -0.5525 -0.2529 0.0242 6182TIP3 H173169 10.908 9.624 11.327 -0.3817 -0.0691 -0.9077 6182TIP3 H273170 10.783 9.708 11.346 -0.7540 -0.2549 -2.4123 6183TIP3 OH273171 4.286 0.606 10.912 -0.1351 -0.0826 0.6916 6183TIP3 H173172 4.260 0.556 10.834 -0.2019 -0.0915 0.7189 6183TIP3 H273173 4.315 0.539 10.975 0.1979 -0.0551 0.5688 6184TIP3 OH273174 8.858 10.116 8.312 0.1929 0.2503 -0.1232 6184TIP3 H173175 8.849 10.207 8.282 -2.6747 0.2791 0.5326 6184TIP3 H273176 8.838 10.121 8.406 1.2361 -0.9163 0.1773 6185TIP3 OH273177 8.126 3.916 8.977 -0.5006 -0.3197 -0.0192 6185TIP3 H173178 8.057 3.947 9.036 -0.1655 -1.8128 1.2023 6185TIP3 H273179 8.208 3.936 9.022 -0.2277 -1.0074 -0.1920 6186TIP3 OH273180 1.496 10.090 13.071 0.4791 0.1573 -0.0574 6186TIP3 H173181 1.546 10.034 13.013 -0.5873 -1.0181 0.1243 6186TIP3 H273182 1.562 10.134 13.125 1.4116 0.3849 -1.3442 6187TIP3 OH273183 4.690 8.504 10.488 0.5940 -0.1215 0.2085 6187TIP3 H173184 4.723 8.439 10.425 0.3167 -0.4629 0.4108 6187TIP3 H273185 4.596 8.509 10.471 0.7606 0.9703 -0.4715 6188TIP3 OH273186 6.059 3.213 10.065 0.4793 0.3473 -0.1414 6188TIP3 H173187 6.039 3.211 10.159 1.1645 -2.3442 0.0288 6188TIP3 H273188 5.982 3.175 10.023 0.9591 -0.2648 -0.4772 6189TIP3 OH273189 9.540 8.986 14.130 -0.6744 0.5144 -0.4439 6189TIP3 H173190 9.597 8.910 14.119 -1.3524 -0.1708 0.5389 6189TIP3 H273191 9.588 9.059 14.091 0.8893 -0.0276 0.3876 6190TIP3 OH273192 7.445 3.322 13.481 0.4399 -0.1682 0.8442 6190TIP3 H173193 7.522 3.354 13.528 0.5582 -0.0195 0.5552 6190TIP3 H273194 7.467 3.233 13.456 1.0847 0.3119 -0.4273 6191TIP3 OH273195 4.870 6.034 10.641 -0.0354 0.6534 -0.5102 6191TIP3 H173196 4.869 5.998 10.729 0.6941 0.4466 -0.5760 6191TIP3 H273197 4.840 5.962 10.585 -0.3766 0.7444 -0.4428 6192TIP3 OH273198 0.413 5.957 8.926 0.1616 -0.2244 0.2265 6192TIP3 H173199 0.409 6.025 8.993 0.4440 0.8276 -0.8037 6192TIP3 H273200 0.322 5.929 8.915 0.2287 -1.2449 1.8400 6193TIP3 OH273201 0.240 4.800 9.925 -0.4685 -0.4079 -0.7504 6193TIP3 H173202 0.297 4.871 9.954 -0.5268 -0.9503 0.7999 6193TIP3 H273203 0.300 4.733 9.893 -0.3516 -0.1285 -1.1186 6194TIP3 OH273204 4.072 10.362 12.919 -0.3556 -0.1084 -0.6055 6194TIP3 H173205 4.032 10.315 12.992 0.0000 0.9274 0.2805 6194TIP3 H273206 4.026 10.330 12.842 -1.0994 -0.8445 0.1269 6195TIP3 OH273207 10.792 8.617 12.366 0.1468 0.7150 0.3364 6195TIP3 H173208 10.765 8.566 12.290 0.6210 0.7189 0.1667 6195TIP3 H273209 10.731 8.591 12.435 0.2610 0.0677 0.1952 6196TIP3 OH273210 4.125 0.477 8.726 -0.2846 -0.2670 0.0751 6196TIP3 H173211 4.106 0.415 8.797 -2.1747 -1.4781 -1.3840 6196TIP3 H273212 4.079 0.557 8.751 0.0569 -0.2846 0.7741 6197TIP3 OH273213 7.322 5.952 11.435 -0.5342 -0.4993 -0.4837 6197TIP3 H173214 7.282 5.983 11.355 0.9231 0.2463 -0.9610 6197TIP3 H273215 7.332 6.031 11.489 1.5571 -0.3652 -0.9786 6198TIP3 OH273216 6.865 5.008 11.340 0.5220 0.1925 -0.0281 6198TIP3 H173217 6.941 5.018 11.282 0.1221 -0.7120 -0.7284 6198TIP3 H273218 6.874 4.920 11.377 0.1456 0.3192 0.3813 6199TIP3 OH273219 1.898 7.452 13.642 -0.1642 0.5798 0.0348 6199TIP3 H173220 1.946 7.533 13.659 0.2371 0.2034 0.7167 6199TIP3 H273221 1.850 7.434 13.723 -0.0285 -0.0118 -0.0108 6200TIP3 OH273222 4.377 9.503 10.086 0.1417 -0.1307 -0.2681 6200TIP3 H173223 4.339 9.440 10.026 -0.2397 -0.3601 0.2093 6200TIP3 H273224 4.471 9.492 10.076 0.1211 0.7435 -1.7806 6201TIP3 OH273225 8.293 6.195 12.903 0.2124 0.1099 0.2771 6201TIP3 H173226 8.312 6.187 12.810 -0.1329 2.6451 -0.0843 6201TIP3 H273227 8.373 6.231 12.942 0.3376 -0.8842 0.9572 6202TIP3 OH273228 3.530 0.235 11.526 0.7263 0.2366 0.4434 6202TIP3 H173229 3.615 0.263 11.491 1.0534 0.0449 1.0678 6202TIP3 H273230 3.474 0.226 11.449 1.4086 -0.0812 -0.0220 6203TIP3 OH273231 0.744 6.625 9.217 0.0881 0.3629 0.1204 6203TIP3 H173232 0.676 6.644 9.281 0.7142 0.9769 0.6133 6203TIP3 H273233 0.696 6.592 9.140 -0.6678 -0.4420 0.9090 6204TIP3 OH273234 10.407 10.279 7.873 -0.7901 0.1840 -0.5713 6204TIP3 H173235 10.348 10.317 7.938 -0.0851 0.7928 -0.2678 6204TIP3 H273236 10.350 10.228 7.815 -1.3902 -0.6030 0.6851 6205TIP3 OH273237 5.372 11.382 10.234 -0.5369 0.5143 -0.1837 6205TIP3 H173238 5.355 11.394 10.140 0.4824 0.9047 -0.3339 6205TIP3 H273239 5.414 11.463 10.261 1.2385 -0.4426 0.0874 6206TIP3 OH273240 7.182 1.274 13.882 0.2676 -0.0068 -0.6375 6206TIP3 H173241 7.177 1.237 13.794 2.9695 0.3658 -1.0362 6206TIP3 H273242 7.220 1.204 13.935 -1.7841 -0.4063 0.4230 6207TIP3 OH273243 7.610 7.677 8.457 0.8805 -0.8260 0.0249 6207TIP3 H173244 7.517 7.655 8.468 0.3014 1.5251 0.4742 6207TIP3 H273245 7.619 7.763 8.498 2.6136 0.3524 -2.5333 6208TIP3 OH273246 3.056 4.953 8.642 -0.0509 -0.1119 -0.1897 6208TIP3 H173247 3.070 5.004 8.722 -1.0565 0.5136 -0.4009 6208TIP3 H273248 3.025 5.017 8.578 3.0666 -0.0407 -1.8728 6209TIP3 OH273249 6.929 2.126 14.054 -0.1416 0.0336 0.4573 6209TIP3 H173250 6.900 2.216 14.072 -0.8165 -0.0273 -0.2583 6209TIP3 H273251 7.018 2.123 14.088 0.5828 1.5576 -1.1162 6210TIP3 OH273252 0.651 8.408 13.217 -0.1598 0.0115 -0.2256 6210TIP3 H173253 0.630 8.370 13.131 0.9143 -0.0925 -0.4597 6210TIP3 H273254 0.607 8.351 13.280 -1.3621 0.3685 -0.7137 6211TIP3 OH273255 9.616 6.295 14.276 0.0812 0.0657 -0.0159 6211TIP3 H173256 9.574 6.298 14.191 -4.1076 -0.0806 1.8157 6211TIP3 H273257 9.634 6.202 14.290 -2.0560 -0.3416 0.3816 6212TIP3 OH273258 7.338 11.029 12.130 -0.3381 0.6726 0.1136 6212TIP3 H173259 7.284 10.975 12.072 -0.8985 0.3667 0.8961 6212TIP3 H273260 7.292 11.026 12.214 0.8734 0.4439 0.7931 6213TIP3 OH273261 5.064 5.145 10.964 -0.2179 0.0734 -0.0146 6213TIP3 H173262 4.975 5.176 10.983 0.4417 1.7104 0.5828 6213TIP3 H273263 5.051 5.063 10.915 -2.0521 0.5803 -0.4597 6214TIP3 OH273264 2.489 6.134 8.607 0.5266 0.4520 -0.0624 6214TIP3 H173265 2.463 6.128 8.515 -1.2996 -2.3591 0.5002 6214TIP3 H273266 2.574 6.089 8.610 0.7749 0.8848 -0.4066 6215TIP3 OH273267 8.588 7.361 8.396 -0.6070 -0.2298 0.2714 6215TIP3 H173268 8.658 7.395 8.341 -2.3544 2.1351 -0.6447 6215TIP3 H273269 8.543 7.297 8.341 0.2866 -1.1283 0.5659 6216TIP3 OH273270 4.938 2.772 9.106 -0.5487 -0.0833 -0.2020 6216TIP3 H173271 4.917 2.830 9.033 0.3897 -0.2967 -0.6560 6216TIP3 H273272 5.024 2.735 9.083 0.1835 0.5371 1.4322 6217TIP3 OH273273 6.636 0.672 7.562 0.2423 0.1398 0.2125 6217TIP3 H173274 6.724 0.711 7.562 -0.3930 1.6920 1.3881 6217TIP3 H273275 6.613 0.664 7.470 1.5597 -0.1860 -0.1129 6218TIP3 OH273276 9.125 10.002 12.465 1.1084 -0.0734 -0.0599 6218TIP3 H173277 9.044 10.051 12.450 0.5967 -0.4594 1.3355 6218TIP3 H273278 9.163 9.993 12.377 0.3059 1.2246 -0.5778 6219TIP3 OH273279 9.242 3.035 9.613 -0.1136 0.4122 0.1216 6219TIP3 H173280 9.177 3.091 9.654 0.6865 0.5005 1.3117 6219TIP3 H273281 9.196 2.952 9.599 -0.4010 0.3721 1.2275 6220TIP3 OH273282 4.620 7.466 8.334 0.4493 0.1105 -0.2768 6220TIP3 H173283 4.648 7.376 8.320 0.1064 -0.0347 -0.0523 6220TIP3 H273284 4.676 7.519 8.277 -0.2515 -0.3593 -1.4125 6221TIP3 OH273285 7.378 9.251 11.082 -0.1335 -0.3797 -0.0781 6221TIP3 H173286 7.458 9.303 11.072 -0.5700 0.3841 0.3449 6221TIP3 H273287 7.313 9.313 11.115 -0.5582 -1.2759 0.8317 6222TIP3 OH273288 10.465 11.438 13.123 0.4602 -0.3658 0.1040 6222TIP3 H173289 10.535 11.377 13.147 -1.4308 -1.9627 2.0435 6222TIP3 H273290 10.385 11.386 13.133 -0.9879 0.7850 -3.9065 6223TIP3 OH273291 9.813 0.321 7.719 0.6708 0.1648 0.4046 6223TIP3 H173292 9.770 0.242 7.686 -0.7559 0.5596 1.2153 6223TIP3 H273293 9.832 0.302 7.810 0.1062 0.8183 0.6690 6224TIP3 OH273294 2.405 6.407 10.426 0.6277 0.2844 0.0859 6224TIP3 H173295 2.354 6.460 10.487 -0.4106 1.7339 -1.8992 6224TIP3 H273296 2.491 6.449 10.424 0.2089 1.1638 -0.4933 6225TIP3 OH273297 8.922 7.578 9.444 -0.2837 0.1426 0.1650 6225TIP3 H173298 8.959 7.659 9.409 -0.8584 1.2152 1.9238 6225TIP3 H273299 8.831 7.578 9.414 -0.6309 0.7996 1.1722 6226TIP3 OH273300 4.600 3.056 8.536 -0.1185 -0.2674 0.1781 6226TIP3 H173301 4.612 2.969 8.575 0.2909 0.7855 2.6002 6226TIP3 H273302 4.602 3.116 8.611 1.9091 2.0790 -1.5697 6227TIP3 OH273303 7.948 8.765 11.112 -0.0979 -0.2144 0.0338 6227TIP3 H173304 7.951 8.705 11.186 0.5601 -0.1427 0.0772 6227TIP3 H273305 7.867 8.744 11.066 0.4897 -1.6677 -0.3843 6228TIP3 OH273306 4.776 8.016 12.085 -0.3721 0.4180 0.1925 6228TIP3 H173307 4.868 7.989 12.084 -0.2163 0.8580 -2.0081 6228TIP3 H273308 4.779 8.110 12.099 -0.6397 0.1537 2.2934 6229TIP3 OH273309 10.779 7.491 8.232 0.8441 0.4212 0.2827 6229TIP3 H173310 10.750 7.487 8.323 0.7996 2.4768 0.4069 6229TIP3 H273311 10.866 7.451 8.233 1.2290 1.2247 1.4287 6230TIP3 OH273312 1.818 9.124 8.315 0.4813 -0.4883 0.0356 6230TIP3 H173313 1.869 9.121 8.233 0.3395 -0.2873 -0.0595 6230TIP3 H273314 1.734 9.163 8.289 -0.0380 -1.5757 0.0261 6231TIP3 OH273315 7.929 6.156 8.196 0.0506 -0.4015 -0.3493 6231TIP3 H173316 7.898 6.217 8.263 0.1338 -0.4602 -0.2579 6231TIP3 H273317 7.972 6.086 8.245 -1.3505 -1.2988 -0.3699 6232TIP3 OH273318 10.654 3.394 10.710 0.7578 -0.0913 -0.0103 6232TIP3 H173319 10.634 3.300 10.710 3.5143 -0.7993 1.9169 6232TIP3 H273320 10.653 3.419 10.617 1.3097 -2.3632 -0.6890 6233TIP3 OH273321 7.833 10.043 11.921 0.0117 0.1953 0.1033 6233TIP3 H173322 7.892 10.018 11.992 -0.0575 1.8895 0.7991 6233TIP3 H273323 7.872 10.003 11.843 1.3704 0.1997 0.7368 6234TIP3 OH273324 8.449 2.423 13.022 -0.0061 0.4874 -0.6098 6234TIP3 H173325 8.404 2.453 13.101 -0.7058 0.4168 -0.9755 6234TIP3 H273326 8.526 2.480 13.016 -0.4409 1.1082 -0.3869 6235TIP3 OH273327 7.035 8.924 13.315 0.2921 0.0249 -0.2513 6235TIP3 H173328 7.043 8.887 13.227 -0.1365 0.5375 -0.5127 6235TIP3 H273329 6.986 9.006 13.302 -2.0326 -1.1046 0.7621 6236TIP3 OH273330 7.696 2.417 8.858 0.2783 0.2140 0.4865 6236TIP3 H173331 7.726 2.352 8.921 -0.0787 1.3513 1.8701 6236TIP3 H273332 7.673 2.493 8.911 -0.7348 0.9493 -0.9537 6237TIP3 OH273333 10.393 1.224 10.953 -0.3235 0.9204 0.3618 6237TIP3 H173334 10.405 1.240 10.860 -2.4272 -0.8217 -0.2862 6237TIP3 H273335 10.353 1.304 10.986 -4.1965 -0.1059 -1.3399 6238TIP3 OH273336 11.098 7.537 7.216 0.3356 -0.1174 -0.0622 6238TIP3 H173337 11.051 7.589 7.150 -0.9579 -0.1598 0.7853 6238TIP3 H273338 11.032 7.476 7.250 1.3012 -0.9281 0.4081 6239TIP3 OH273339 5.210 6.501 9.357 -0.2983 -0.1175 -0.0862 6239TIP3 H173340 5.121 6.536 9.362 -1.0799 -2.0914 1.3764 6239TIP3 H273341 5.260 6.552 9.421 -1.0132 -0.5761 0.8642 6240TIP3 OH273342 7.113 7.320 13.863 0.2336 0.0704 -0.1023 6240TIP3 H173343 7.078 7.280 13.943 0.4791 0.0779 0.0112 6240TIP3 H273344 7.036 7.339 13.810 0.0194 0.6442 0.4002 6241TIP3 OH273345 10.442 1.054 11.920 0.7057 0.0159 0.0166 6241TIP3 H173346 10.412 1.140 11.893 -1.5244 -0.7413 -0.1138 6241TIP3 H273347 10.453 1.005 11.838 -0.1551 -0.4577 0.1725 6242TIP3 OH273348 6.383 5.213 8.852 0.0281 -0.1119 0.0774 6242TIP3 H173349 6.318 5.214 8.782 -0.0497 -2.9112 -0.0103 6242TIP3 H273350 6.343 5.263 8.923 -1.1924 0.2218 -0.8102 6243TIP3 OH273351 0.076 7.143 12.694 0.3586 -0.1471 0.0155 6243TIP3 H173352 0.153 7.186 12.656 0.1847 -0.3395 -0.5724 6243TIP3 H273353 0.092 7.141 12.788 0.4504 1.0469 0.0319 6244TIP3 OH273354 7.589 9.340 10.209 -0.2944 -0.3724 0.3441 6244TIP3 H173355 7.592 9.245 10.198 1.4210 -0.1895 -1.3473 6244TIP3 H273356 7.581 9.375 10.120 -2.4340 1.0874 1.0230 6245TIP3 OH273357 8.932 3.822 6.856 -0.4493 0.1143 -0.1415 6245TIP3 H173358 8.893 3.765 6.790 -0.8238 -0.1239 0.2762 6245TIP3 H273359 8.880 3.806 6.935 -1.1249 1.6663 -0.2306 6246TIP3 OH273360 7.077 1.316 9.262 0.5737 0.2489 0.3993 6246TIP3 H173361 6.991 1.290 9.294 0.8778 0.3472 1.3036 6246TIP3 H273362 7.138 1.254 9.302 0.8853 -0.1058 -0.5941 6247TIP3 OH273363 11.082 7.186 14.520 -0.2571 0.1111 -0.1036 6247TIP3 H173364 11.106 7.204 14.611 3.4049 0.8126 -1.0568 6247TIP3 H273365 11.068 7.273 14.482 -1.4770 -0.1681 -0.3360 6248TIP3 OH273366 7.434 2.049 9.137 -0.7913 -0.0446 -0.4391 6248TIP3 H173367 7.416 1.957 9.117 0.3237 -0.1007 -1.2720 6248TIP3 H273368 7.349 2.085 9.164 -1.0250 -1.5874 1.0452 6249TIP3 OH273369 5.864 6.841 15.248 0.0327 -0.0481 0.0790 6249TIP3 H173370 5.935 6.889 15.206 0.8234 1.4248 2.7979 6249TIP3 H273371 5.838 6.896 15.322 -2.4294 -1.6040 0.5143 6250TIP3 OH273372 6.460 5.366 10.944 -0.0834 0.3079 -0.0398 6250TIP3 H173373 6.438 5.424 11.016 2.0883 1.1977 -0.0407 6250TIP3 H273374 6.435 5.279 10.975 0.4901 0.7160 1.6551 6251TIP3 OH273375 2.643 10.795 11.973 0.5908 -0.6802 -0.1544 6251TIP3 H173376 2.601 10.853 12.037 1.2031 -0.7354 0.3090 6251TIP3 H273377 2.651 10.849 11.894 -2.7674 -1.4803 -1.1698 6252TIP3 OH273378 6.166 9.239 12.769 -0.1680 -0.6045 -0.1703 6252TIP3 H173379 6.236 9.174 12.776 1.0638 0.5882 -0.7845 6252TIP3 H273380 6.117 9.213 12.691 -0.4668 -1.4916 0.3030 6253TIP3 OH273381 7.267 9.650 14.205 0.3830 0.1808 0.3436 6253TIP3 H173382 7.262 9.555 14.195 -0.5655 0.2424 0.1083 6253TIP3 H273383 7.334 9.677 14.143 -1.7522 0.0122 -2.1951 6254TIP3 OH273384 1.569 7.197 11.496 -0.2920 -0.1668 0.1509 6254TIP3 H173385 1.590 7.240 11.579 -0.5786 -0.0317 0.1539 6254TIP3 H273386 1.643 7.138 11.480 0.5326 0.9267 -0.2681 6255TIP3 OH273387 4.187 0.786 13.812 -0.0593 -0.4332 0.1318 6255TIP3 H173388 4.126 0.827 13.750 0.2986 1.6311 1.0774 6255TIP3 H273389 4.131 0.735 13.870 -0.7647 0.3881 0.1933 6256TIP3 OH273390 0.823 4.337 10.273 -0.0875 -0.0849 -0.6744 6256TIP3 H173391 0.852 4.267 10.214 -2.4609 -0.9719 -0.9055 6256TIP3 H273392 0.729 4.347 10.253 -0.1439 2.1033 0.4542 6257TIP3 OH273393 9.988 9.296 10.670 -0.6783 0.2478 0.1429 6257TIP3 H173394 9.920 9.339 10.618 0.7045 2.2223 -0.1699 6257TIP3 H273395 10.055 9.272 10.605 -1.6794 -3.2308 0.1780 6258TIP3 OH273396 3.706 4.737 10.783 0.5338 0.0870 -0.0034 6258TIP3 H173397 3.632 4.750 10.723 -0.2069 0.6560 1.0097 6258TIP3 H273398 3.666 4.706 10.864 1.0924 2.6690 1.3755 6259TIP3 OH273399 5.092 7.540 11.115 0.4856 0.0495 0.1454 6259TIP3 H173400 5.051 7.584 11.189 0.3487 -0.7354 0.5519 6259TIP3 H273401 5.093 7.448 11.140 0.8318 -0.1709 -0.6494 6260TIP3 OH273402 9.572 7.187 12.309 0.2332 0.2258 -0.0487 6260TIP3 H173403 9.515 7.112 12.291 0.0894 0.5319 -0.9419 6260TIP3 H273404 9.515 7.264 12.302 0.0304 0.3740 2.3717 6261TIP3 OH273405 7.065 7.502 8.146 0.2858 -0.0217 0.1812 6261TIP3 H173406 7.005 7.470 8.214 -2.0573 2.8176 -0.3215 6261TIP3 H273407 7.064 7.597 8.157 0.8940 0.4400 -2.9421 6262TIP3 OH273408 8.356 1.550 9.247 -0.0442 0.4005 0.0258 6262TIP3 H173409 8.306 1.489 9.192 -0.5756 0.2224 0.6779 6262TIP3 H273410 8.421 1.589 9.189 0.7927 -1.3322 -0.2574 6263TIP3 OH273411 0.438 8.197 8.154 0.1849 0.2964 0.2524 6263TIP3 H173412 0.376 8.132 8.185 -1.1963 0.1952 -2.3739 6263TIP3 H273413 0.518 8.148 8.137 -0.0674 -0.2389 0.5874 6264TIP3 OH273414 3.149 7.101 10.223 0.1592 -0.3744 -0.0021 6264TIP3 H173415 3.055 7.108 10.240 -0.1376 -1.1326 -1.2157 6264TIP3 H273416 3.177 7.026 10.275 -0.0488 -0.5745 -0.1776 6265TIP3 OH273417 4.704 6.453 11.802 -0.0262 -0.1566 -0.0262 6265TIP3 H173418 4.781 6.396 11.797 -0.3211 -0.4380 -2.3007 6265TIP3 H273419 4.671 6.457 11.713 -1.3837 1.7418 0.4949 6266TIP3 OH273420 8.159 3.917 11.200 0.5332 -0.1420 -0.0047 6266TIP3 H173421 8.236 3.880 11.243 0.6215 0.6634 0.5607 6266TIP3 H273422 8.092 3.849 11.206 0.8725 -0.4369 0.4715 6267TIP3 OH273423 9.237 7.090 12.044 0.0492 -0.5057 -0.2923 6267TIP3 H173424 9.319 7.112 12.000 0.5914 -0.6588 0.6043 6267TIP3 H273425 9.265 7.044 12.123 -0.8868 -0.1372 0.2641 6268TIP3 OH273426 4.355 6.396 8.031 -0.1197 0.4689 0.1508 6268TIP3 H173427 4.284 6.351 7.986 0.2733 -2.1098 1.8888 6268TIP3 H273428 4.311 6.455 8.092 -0.7031 0.7429 -0.5196 6269TIP3 OH273429 8.198 3.906 7.984 -0.2605 -0.2875 -0.5689 6269TIP3 H173430 8.146 3.832 7.953 -0.5984 -0.9107 1.3791 6269TIP3 H273431 8.284 3.894 7.943 -0.7231 -0.9476 -1.3790 6270TIP3 OH273432 2.590 6.652 12.142 -0.6339 -0.0297 0.1544 6270TIP3 H173433 2.513 6.599 12.160 -0.1185 -1.0573 -0.6072 6270TIP3 H273434 2.567 6.703 12.065 -0.9776 0.5825 0.6451 6271TIP3 OH273435 10.899 5.020 14.162 -0.5482 -0.0815 0.0288 6271TIP3 H173436 10.939 4.985 14.241 -1.4806 -0.6536 0.2510 6271TIP3 H273437 10.947 5.102 14.146 -0.5895 0.2254 1.3756 6272TIP3 OH273438 8.384 10.568 10.433 -0.3931 0.2192 -0.1363 6272TIP3 H173439 8.377 10.657 10.397 0.2847 -0.1372 -1.2020 6272TIP3 H273440 8.294 10.543 10.452 -0.8545 0.2800 -2.0170 6273TIP3 OH273441 6.836 1.375 9.351 0.7607 0.3355 -0.4700 6273TIP3 H173442 6.873 1.331 9.427 -1.3231 0.6795 0.8313 6273TIP3 H273443 6.755 1.327 9.332 -0.6429 2.4550 -0.1286 6274TIP3 OH273444 5.535 1.489 15.204 0.0389 -0.1278 -0.0140 6274TIP3 H173445 5.527 1.499 15.299 -2.3668 -0.6966 -0.0798 6274TIP3 H273446 5.602 1.552 15.178 0.7510 0.0350 2.0462 6275TIP3 OH273447 3.039 1.677 10.711 -0.3100 0.6255 -0.0809 6275TIP3 H173448 2.960 1.677 10.657 -1.2632 -0.0113 1.2629 6275TIP3 H273449 3.067 1.586 10.715 -0.1372 0.6894 0.3215 6276TIP3 OH273450 2.225 4.313 8.166 -0.2049 -0.1774 0.2326 6276TIP3 H173451 2.136 4.333 8.197 -0.1428 -1.4819 1.3248 6276TIP3 H273452 2.227 4.348 8.077 -1.6679 0.2672 0.3442 6277TIP3 OH273453 7.625 6.410 11.817 -0.4895 0.1000 -0.4371 6277TIP3 H173454 7.542 6.369 11.840 -0.5585 0.5499 0.1232 6277TIP3 H273455 7.657 6.448 11.898 -0.1562 0.6804 -0.8337 6278TIP3 OH273456 1.120 7.973 13.651 -0.6636 0.0005 0.3156 6278TIP3 H173457 1.184 7.930 13.595 -2.2719 -1.5598 -0.3976 6278TIP3 H273458 1.057 8.013 13.591 -0.3134 1.7128 1.0009 6279TIP3 OH273459 6.233 2.730 12.435 0.4688 0.1161 0.0085 6279TIP3 H173460 6.319 2.690 12.449 0.9614 0.8430 -0.8694 6279TIP3 H273461 6.180 2.660 12.395 0.1841 -0.7905 1.8614 6280TIP3 OH273462 9.772 5.915 8.317 0.0393 0.6095 -0.2686 6280TIP3 H173463 9.838 5.909 8.249 0.8412 0.9372 0.4741 6280TIP3 H273464 9.788 5.999 8.360 -0.9558 0.7672 -0.1744 6281TIP3 OH273465 6.783 0.369 9.450 0.2306 0.2716 -0.0701 6281TIP3 H173466 6.735 0.360 9.368 -0.4480 -0.2736 0.3730 6281TIP3 H273467 6.875 0.353 9.426 0.3367 2.1131 -1.0721 6282TIP3 OH273468 0.735 3.387 10.811 0.1188 -0.1583 -0.4242 6282TIP3 H173469 0.712 3.334 10.735 -1.0097 -0.4320 0.0857 6282TIP3 H273470 0.748 3.324 10.882 1.2169 0.0894 -0.3775 6283TIP3 OH273471 0.938 6.587 9.755 -0.5098 0.4311 -0.7527 6283TIP3 H173472 1.002 6.517 9.763 -0.8047 0.2015 -0.3282 6283TIP3 H273473 0.981 6.663 9.795 -1.0448 -0.0981 0.9069 6284TIP3 OH273474 8.282 4.967 10.641 0.2658 -0.2040 0.0037 6284TIP3 H173475 8.241 5.023 10.575 0.9442 -0.0302 -0.2743 6284TIP3 H273476 8.321 5.028 10.703 -1.2833 -0.3417 1.1835 6285TIP3 OH273477 2.232 2.073 9.554 0.1021 -0.1309 0.6752 6285TIP3 H173478 2.250 2.067 9.460 -1.5122 -0.9280 0.3882 6285TIP3 H273479 2.197 1.987 9.577 0.3548 0.0986 1.9972 6286TIP3 OH273480 9.292 0.135 13.194 -0.2120 -0.1918 -0.3609 6286TIP3 H173481 9.227 0.198 13.227 0.4967 0.5436 -0.3474 6286TIP3 H273482 9.344 0.112 13.271 -0.2016 -0.4645 -0.4518 6287TIP3 OH273483 9.756 3.422 9.495 -0.5143 -0.3041 -0.6151 6287TIP3 H173484 9.685 3.453 9.439 -1.3915 0.2473 0.7598 6287TIP3 H273485 9.712 3.379 9.568 0.6253 -2.6555 -1.2094 6288TIP3 OH273486 7.391 5.197 9.105 -0.4300 -0.3608 1.1308 6288TIP3 H173487 7.434 5.124 9.148 -0.5166 -1.7340 -0.9678 6288TIP3 H273488 7.297 5.182 9.120 -0.3842 0.7525 2.8053 6289TIP3 OH273489 8.211 4.275 9.915 -0.1908 -0.2727 0.0630 6289TIP3 H173490 8.293 4.284 9.962 0.4725 -1.6102 -0.7735 6289TIP3 H273491 8.187 4.183 9.925 -0.0404 -0.6123 -2.0912 6290TIP3 OH273492 9.386 5.957 9.036 -0.2075 0.1454 -0.0043 6290TIP3 H173493 9.349 5.899 8.970 -1.9037 -0.1538 1.1216 6290TIP3 H273494 9.466 5.914 9.064 -0.5617 -0.7974 -0.3995 6291TIP3 OH273495 11.184 5.036 8.957 -0.3541 0.6524 -0.4289 6291TIP3 H173496 11.129 4.976 8.906 -0.3515 1.2679 -1.1583 6291TIP3 H273497 11.272 4.999 8.950 -0.2704 0.9942 -1.2756 6292TIP3 OH273498 3.652 8.189 11.854 0.7266 -0.0083 0.3255 6292TIP3 H173499 3.565 8.155 11.875 0.5937 1.5274 2.5316 6292TIP3 H273500 3.672 8.150 11.768 -1.2120 -2.0554 0.6942 6293TIP3 OH273501 2.979 6.256 13.463 0.2086 0.4913 -0.0843 6293TIP3 H173502 2.905 6.317 13.462 0.7005 1.1181 0.6230 6293TIP3 H273503 3.044 6.298 13.405 0.0908 0.0341 -0.5573 6294TIP3 OH273504 6.657 3.252 8.258 0.0081 -0.2865 -0.9552 6294TIP3 H173505 6.683 3.260 8.167 -0.3562 1.7689 -0.9080 6294TIP3 H273506 6.561 3.252 8.256 -0.0061 0.5663 -0.5177 6295TIP3 OH273507 3.892 7.812 9.968 -0.1191 -0.6657 0.3635 6295TIP3 H173508 3.842 7.730 9.970 0.5158 -1.2171 -2.0053 6295TIP3 H273509 3.980 7.785 9.944 0.2313 0.6551 0.0859 6296TIP3 OH273510 10.476 1.466 14.760 0.6538 -0.2126 -0.3974 6296TIP3 H173511 10.489 1.381 14.720 -0.3957 -0.1789 -0.8228 6296TIP3 H273512 10.538 1.467 14.833 -0.4183 -1.9800 0.6095 6297TIP3 OH273513 8.274 8.407 12.821 0.4603 0.0723 -0.1207 6297TIP3 H173514 8.184 8.411 12.852 0.5130 -2.5448 0.6428 6297TIP3 H273515 8.316 8.341 12.877 2.4849 0.2319 -1.3307 6298TIP3 OH273516 2.732 8.540 14.161 -0.0662 -0.0921 0.2481 6298TIP3 H173517 2.783 8.602 14.212 1.4550 -0.7413 -0.4018 6298TIP3 H273518 2.680 8.492 14.225 2.2214 -1.2849 1.3370 6299TIP3 OH273519 6.614 8.704 8.723 0.1625 -0.4927 -0.0319 6299TIP3 H173520 6.707 8.684 8.730 -0.0404 -1.4657 0.0879 6299TIP3 H273521 6.589 8.733 8.811 0.2914 -0.4924 0.0037 6300TIP3 OH273522 8.462 11.487 8.030 -0.4815 -0.3148 -0.3617 6300TIP3 H173523 8.421 11.469 8.115 -1.8640 0.2235 -0.8821 6300TIP3 H273524 8.523 11.558 8.049 0.5139 -1.3493 0.4953 6301TIP3 OH273525 10.481 0.226 9.022 0.1476 0.0922 0.1343 6301TIP3 H173526 10.434 0.164 8.967 -0.1433 -0.9539 1.4875 6301TIP3 H273527 10.414 0.265 9.079 0.6122 0.1027 0.6945 6302TIP3 OH273528 8.579 4.279 11.148 -0.0246 0.0523 -0.1737 6302TIP3 H173529 8.633 4.277 11.069 -2.2489 1.5977 -1.8528 6302TIP3 H273530 8.491 4.297 11.117 -1.4344 -1.5004 2.5219 6303TIP3 OH273531 2.152 4.551 10.342 -0.2712 0.0191 0.1297 6303TIP3 H173532 2.146 4.485 10.410 -2.0662 -0.5168 -0.4890 6303TIP3 H273533 2.063 4.584 10.332 0.6053 2.8447 0.6824 6304TIP3 OH273534 0.940 8.757 10.005 -0.0532 -0.1743 -0.2935 6304TIP3 H173535 0.962 8.703 9.930 0.2378 -1.0164 0.3820 6304TIP3 H273536 1.022 8.802 10.027 0.0708 -0.5362 -0.0016 6305TIP3 OH273537 10.898 7.977 10.101 -0.2409 0.3638 0.8250 6305TIP3 H173538 10.889 7.893 10.057 -0.3364 0.3664 0.8388 6305TIP3 H273539 10.813 8.019 10.089 0.2799 1.0968 -0.4855 6306TIP3 OH273540 3.333 1.420 8.232 0.1210 -0.3981 -0.1746 6306TIP3 H173541 3.342 1.384 8.320 3.0866 -0.5832 -0.4630 6306TIP3 H273542 3.346 1.514 8.242 0.5176 -0.4243 -0.4182 6307TIP3 OH273543 -0.002 3.440 11.836 0.1894 0.0573 -0.7115 6307TIP3 H173544 0.060 3.499 11.879 0.4818 1.0236 -2.3676 6307TIP3 H273545 0.020 3.445 11.743 -0.5039 -1.8438 -1.0279 6308TIP3 OH273546 10.556 0.359 9.428 0.0188 -0.1401 0.6599 6308TIP3 H173547 10.594 0.347 9.341 0.5023 2.7427 0.3860 6308TIP3 H273548 10.591 0.286 9.480 0.8057 -1.1422 -1.1935 6309TIP3 OH273549 0.452 9.116 12.272 0.1311 -0.1318 0.2540 6309TIP3 H173550 0.455 9.197 12.323 -0.3072 0.4103 -0.5596 6309TIP3 H273551 0.435 9.048 12.337 1.0955 0.3416 1.0320 6310TIP3 OH273552 1.372 10.656 8.061 0.2044 -0.5520 -0.1287 6310TIP3 H173553 1.367 10.565 8.091 1.4080 -0.4324 0.4538 6310TIP3 H273554 1.407 10.649 7.972 -0.7177 -0.7138 -0.4947 6311TIP3 OH273555 2.303 10.132 11.153 0.0350 -0.7440 -0.5029 6311TIP3 H173556 2.261 10.105 11.071 -0.4038 0.5130 -0.7254 6311TIP3 H273557 2.235 10.123 11.219 0.2844 -1.4264 -0.3381 6312TIP3 OH273558 5.268 6.266 16.070 -0.3816 0.2183 0.0446 6312TIP3 H173559 5.183 6.300 16.044 1.5454 3.3810 -2.8966 6312TIP3 H273560 5.291 6.204 16.001 -0.3939 -0.9036 1.0230 6313TIP3 OH273561 5.440 6.513 8.664 0.1255 -0.7171 -0.4087 6313TIP3 H173562 5.469 6.479 8.580 -0.4264 -0.5765 -0.6590 6313TIP3 H273563 5.346 6.528 8.653 0.0210 -0.8357 0.2749 6314TIP3 OH273564 2.072 7.417 13.990 -0.5379 0.2540 0.2425 6314TIP3 H173565 2.152 7.420 14.043 -0.8896 0.8854 0.7561 6314TIP3 H273566 2.102 7.408 13.900 0.1210 0.7531 0.4057 6315TIP3 OH273567 0.241 7.091 10.222 -0.0069 -0.3129 0.3440 6315TIP3 H173568 0.187 7.164 10.252 2.5985 1.1089 1.8288 6315TIP3 H273569 0.239 7.028 10.294 0.0586 -0.4042 0.2665 6316TIP3 OH273570 6.262 7.798 12.588 -0.2764 0.2455 0.0390 6316TIP3 H173571 6.228 7.837 12.507 0.1033 0.1020 -0.1896 6316TIP3 H273572 6.206 7.721 12.602 0.5886 -0.5816 -0.8995 6317TIP3 OH273573 4.548 5.021 9.628 -0.2413 0.8224 -0.3979 6317TIP3 H173574 4.593 5.041 9.710 0.2027 0.5213 -0.5610 6317TIP3 H273575 4.541 5.106 9.584 -0.0687 0.9155 -0.2503 6318TIP3 OH273576 4.871 1.538 8.082 -0.7999 0.3119 0.2458 6318TIP3 H173577 4.898 1.489 8.160 -0.5197 0.9752 0.5808 6318TIP3 H273578 4.936 1.516 8.016 -0.2827 0.7475 0.5985 6319TIP3 OH273579 6.018 4.451 9.119 0.1406 0.2013 -0.1532 6319TIP3 H173580 6.049 4.360 9.122 1.2782 0.4472 -2.4379 6319TIP3 H273581 5.957 4.453 9.046 0.3831 1.3516 -0.3392 6320TIP3 OH273582 6.775 0.904 9.520 -0.0630 -0.3144 0.1067 6320TIP3 H173583 6.688 0.922 9.483 0.0013 0.6616 0.3956 6320TIP3 H273584 6.807 0.829 9.470 -1.9631 -2.1510 1.4890 6321TIP3 OH273585 7.066 2.609 8.767 0.2570 -0.4252 -0.2381 6321TIP3 H173586 7.090 2.619 8.675 0.2039 0.1175 -0.1947 6321TIP3 H273587 7.140 2.647 8.815 1.2259 -2.4765 0.0119 6322TIP3 OH273588 6.499 3.459 10.426 0.0841 0.1644 -0.2266 6322TIP3 H173589 6.579 3.409 10.440 -1.1015 -3.0883 -3.3618 6322TIP3 H273590 6.528 3.541 10.386 1.9224 -0.8734 -1.1282 6323TIP3 OH273591 7.007 0.688 7.029 -0.1491 -0.3594 0.4666 6323TIP3 H173592 7.098 0.709 7.011 -0.2305 -0.3008 0.1078 6323TIP3 H273593 6.971 0.767 7.070 0.0110 -0.4531 0.7856 6324TIP3 OH273594 9.360 7.498 8.781 0.3241 -0.0280 0.8614 6324TIP3 H173595 9.440 7.446 8.780 0.3408 -0.0104 0.0362 6324TIP3 H273596 9.358 7.540 8.695 -1.2724 -1.1064 0.3164 6325TIP3 OH273597 6.619 10.651 13.536 0.0409 0.3667 0.4551 6325TIP3 H173598 6.555 10.694 13.480 1.4380 1.9823 0.0147 6325TIP3 H273599 6.620 10.560 13.507 -1.4242 0.4953 -0.0808 6326TIP3 OH273600 8.127 3.639 7.900 1.1238 0.4218 0.2245 6326TIP3 H173601 8.069 3.662 7.828 -1.2530 -1.4797 1.3858 6326TIP3 H273602 8.197 3.589 7.859 -0.2643 -0.7703 -0.8052 6327TIP3 OH273603 11.075 5.215 7.599 0.1991 0.2985 -0.0851 6327TIP3 H173604 11.075 5.304 7.564 0.2466 -0.5349 -2.3957 6327TIP3 H273605 11.121 5.164 7.532 -0.2174 -1.5409 0.9807 6328TIP3 OH273606 10.829 7.810 12.928 -0.4799 -0.1776 -0.6043 6328TIP3 H173607 10.849 7.901 12.904 -0.8617 0.0869 0.0572 6328TIP3 H273608 10.768 7.782 12.860 -1.1131 0.3867 -0.2896 6329TIP3 OH273609 5.053 4.769 9.224 0.3264 0.5654 0.2456 6329TIP3 H173610 5.087 4.826 9.155 -1.9862 1.8698 0.0811 6329TIP3 H273611 4.995 4.826 9.275 -1.0888 -1.3270 0.8468 6330TIP3 OH273612 11.154 11.112 13.279 -0.0424 0.0180 0.1495 6330TIP3 H173613 11.140 11.094 13.186 1.9544 0.8412 -0.3558 6330TIP3 H273614 11.249 11.124 13.287 -0.3748 2.0392 1.8976 6331TIP3 OH273615 6.646 3.217 8.697 -0.0635 -0.2346 -0.1628 6331TIP3 H173616 6.676 3.271 8.624 1.6831 -0.4147 0.3875 6331TIP3 H273617 6.586 3.154 8.656 -0.9215 1.0994 -1.0539 6332TIP3 OH273618 4.756 11.051 10.743 0.0961 -0.6155 0.2148 6332TIP3 H173619 4.698 11.124 10.764 1.8258 0.4930 1.4112 6332TIP3 H273620 4.815 11.086 10.676 0.2636 -1.2620 0.0199 6333TIP3 OH273621 1.881 5.340 14.008 0.2519 -0.0344 -0.0041 6333TIP3 H173622 1.851 5.403 14.075 0.4889 -0.4661 0.5139 6333TIP3 H273623 1.947 5.388 13.959 0.5323 0.0834 0.4771 6334TIP3 OH273624 10.232 8.787 10.855 0.0222 -0.2261 -0.3713 6334TIP3 H173625 10.186 8.763 10.936 1.0549 -3.5152 -0.6238 6334TIP3 H273626 10.205 8.877 10.838 -0.3075 0.6046 3.5811 6335TIP3 OH273627 9.432 7.660 7.586 -0.1879 0.0047 0.2112 6335TIP3 H173628 9.460 7.585 7.534 -0.1080 -0.0684 0.3601 6335TIP3 H273629 9.378 7.622 7.655 1.2762 -0.1132 1.3347 6336TIP3 OH273630 9.493 8.972 13.336 -0.7236 -0.3605 -0.2559 6336TIP3 H173631 9.568 8.930 13.378 -0.1852 1.5304 0.8175 6336TIP3 H273632 9.491 8.937 13.247 3.0950 1.4080 -1.2403 6337TIP3 OH273633 8.322 6.176 12.631 0.2550 0.4859 -0.4572 6337TIP3 H173634 8.372 6.240 12.579 0.9276 0.0284 -0.3920 6337TIP3 H273635 8.299 6.108 12.568 2.3838 -0.8339 0.0971 6338TIP3 OH273636 10.415 0.202 8.697 -0.0755 0.0324 -0.0317 6338TIP3 H173637 10.369 0.206 8.613 2.3482 -0.8510 -1.5059 6338TIP3 H273638 10.367 0.136 8.748 0.1890 -1.7038 -1.9225 6339TIP3 OH273639 7.948 7.924 10.340 -0.4420 0.1254 -0.0884 6339TIP3 H173640 7.900 7.999 10.374 0.0151 -0.0776 1.0676 6339TIP3 H273641 7.897 7.848 10.369 0.3518 -0.0761 0.8268 6340TIP3 OH273642 8.611 10.423 7.435 -0.1908 -0.3951 -0.0558 6340TIP3 H173643 8.604 10.510 7.394 1.3074 -0.4734 -0.5282 6340TIP3 H273644 8.523 10.386 7.426 -1.1648 1.4742 1.1298 6341TIP3 OH273645 5.095 2.575 7.396 -0.0550 -0.1379 0.4116 6341TIP3 H173646 5.127 2.655 7.437 -0.6558 -0.7421 2.1582 6341TIP3 H273647 5.174 2.533 7.361 0.4622 0.4656 0.8355 6342TIP3 OH273648 5.892 0.111 10.664 0.3180 0.5524 0.2227 6342TIP3 H173649 5.822 0.160 10.707 -1.5228 -0.7868 -1.0305 6342TIP3 H273650 5.942 0.177 10.616 -1.2602 1.3744 -0.3583 6343TIP3 OH273651 2.342 4.086 9.832 0.5919 -0.0313 -0.4300 6343TIP3 H173652 2.340 4.034 9.913 1.8587 0.2514 -0.2058 6343TIP3 H273653 2.434 4.086 9.806 0.3625 0.8304 -1.2642 6344TIP3 OH273654 3.031 0.465 11.017 -0.4473 0.0235 -0.0915 6344TIP3 H173655 2.952 0.495 11.060 -0.0407 -0.3169 0.9152 6344TIP3 H273656 3.049 0.531 10.950 -0.6988 0.9271 0.7241 6345TIP3 OH273657 0.261 4.018 11.590 0.2911 0.4675 -0.2235 6345TIP3 H173658 0.341 3.968 11.571 0.1031 0.4622 -1.0105 6345TIP3 H273659 0.235 3.989 11.678 -1.1252 -2.6100 -1.5180 6346TIP3 OH273660 1.048 8.720 13.532 -0.2287 -0.0301 0.1726 6346TIP3 H173661 0.988 8.717 13.606 0.0043 -1.0242 0.3296 6346TIP3 H273662 1.070 8.813 13.523 -2.0337 0.4170 -0.1003 6347TIP3 OH273663 6.278 9.579 13.194 0.0918 -0.1108 0.2450 6347TIP3 H173664 6.223 9.527 13.136 -0.8601 0.4527 0.6099 6347TIP3 H273665 6.344 9.617 13.137 -1.8996 1.9244 -0.8899 6348TIP3 OH273666 5.639 8.146 9.825 0.2171 -0.0750 -0.5980 6348TIP3 H173667 5.612 8.054 9.821 -0.2362 0.0957 -1.8954 6348TIP3 H273668 5.558 8.195 9.838 0.5132 0.1230 0.5967 6349TIP3 OH273669 3.049 11.178 12.741 -0.0033 0.2516 0.0374 6349TIP3 H173670 2.972 11.187 12.797 -1.2352 -0.3797 -1.4743 6349TIP3 H273671 3.021 11.212 12.656 1.4707 0.2061 -0.5029 6350TIP3 OH273672 3.229 0.719 9.994 0.8505 0.0385 0.7690 6350TIP3 H173673 3.250 0.812 9.986 -1.3921 0.4599 -2.4295 6350TIP3 H273674 3.299 0.675 9.946 -0.5698 0.6312 -2.0468 6351TIP3 OH273675 0.633 2.023 9.871 0.2603 0.1462 0.0009 6351TIP3 H173676 0.590 2.097 9.827 -1.5119 -0.0259 1.3096 6351TIP3 H273677 0.644 1.958 9.802 -0.7160 0.5830 -0.6084 6352TIP3 OH273678 2.206 10.860 13.783 -0.0505 -0.1193 0.6132 6352TIP3 H173679 2.261 10.869 13.862 -0.5693 -2.0777 1.2469 6352TIP3 H273680 2.261 10.811 13.722 -0.2837 -0.1161 0.4040 6353TIP3 OH273681 3.610 3.097 11.143 0.0196 0.4591 0.1868 6353TIP3 H173682 3.683 3.116 11.202 1.1968 -0.8661 -0.7719 6353TIP3 H273683 3.611 3.169 11.080 1.0391 0.0584 -0.2843 6354TIP3 OH273684 7.349 3.819 11.191 -0.0837 -0.1766 -0.3711 6354TIP3 H173685 7.342 3.864 11.107 -1.1833 0.0999 -0.1510 6354TIP3 H273686 7.375 3.888 11.253 0.6560 -0.3651 -0.4631 6355TIP3 OH273687 1.117 6.824 9.172 -0.1886 -0.3502 0.3039 6355TIP3 H173688 1.098 6.743 9.125 -1.6949 0.7202 -1.0333 6355TIP3 H273689 1.046 6.833 9.235 -0.5803 0.4198 -0.2379 6356TIP3 OH273690 6.017 7.363 12.398 0.4117 0.0326 -0.0585 6356TIP3 H173691 6.009 7.444 12.447 -0.7093 -0.4162 0.5231 6356TIP3 H273692 5.928 7.330 12.389 0.8290 -1.0933 -0.3615 6357TIP3 OH273693 3.217 8.957 9.214 0.4915 0.6005 0.6575 6357TIP3 H173694 3.313 8.952 9.210 0.4597 -3.5329 0.7037 6357TIP3 H273695 3.191 8.985 9.127 1.7708 -2.0252 -0.7025 6358TIP3 OH273696 6.302 0.894 7.562 0.0724 -0.0260 -0.3140 6358TIP3 H173697 6.268 0.842 7.489 0.0099 0.4842 -0.6611 6358TIP3 H273698 6.233 0.959 7.578 0.9257 1.1312 -1.1337 6359TIP3 OH273699 0.095 9.881 10.846 -0.3689 0.5800 0.7163 6359TIP3 H173700 0.037 9.888 10.922 -2.0102 -0.4696 -0.4063 6359TIP3 H273701 0.038 9.884 10.770 1.1851 0.9677 -0.5055 6360TIP3 OH273702 7.900 9.486 11.959 -0.1757 -0.2461 0.6889 6360TIP3 H173703 7.907 9.468 12.052 -2.0101 -1.0683 0.6995 6360TIP3 H273704 7.857 9.571 11.954 -0.1825 -0.2555 0.5779 6361TIP3 OH273705 2.429 2.659 11.349 -0.2365 0.1041 0.3406 6361TIP3 H173706 2.500 2.606 11.386 1.2231 2.6363 1.4275 6361TIP3 H273707 2.469 2.703 11.274 -1.5432 -0.6103 -0.8084 6362TIP3 OH273708 11.485 7.335 13.840 0.4010 -0.5068 0.7747 6362TIP3 H173709 11.394 7.335 13.870 1.0968 -1.0027 3.1155 6362TIP3 H273710 11.511 7.243 13.842 0.9794 -0.3639 0.1679 6363TIP3 OH273711 0.348 0.296 13.605 -0.6012 0.5043 0.2138 6363TIP3 H173712 0.370 0.251 13.686 2.9852 0.2097 -0.7292 6363TIP3 H273713 0.380 0.385 13.617 1.1755 0.1299 -1.2061 6364TIP3 OH273714 4.329 8.232 10.074 0.2038 0.2370 -0.0624 6364TIP3 H173715 4.320 8.161 10.010 -1.3399 1.6018 -1.4447 6364TIP3 H273716 4.274 8.205 10.147 0.1387 -0.2733 -0.2972 6365TIP3 OH273717 0.209 10.471 14.029 0.2252 0.0324 -0.0017 6365TIP3 H173718 0.253 10.443 13.948 0.6153 0.1183 0.1816 6365TIP3 H273719 0.194 10.564 14.016 0.0508 -0.0063 -0.0848 6366TIP3 OH273720 7.684 7.723 10.955 -0.0181 0.5069 0.6143 6366TIP3 H173721 7.758 7.677 10.915 0.8438 0.5517 2.1007 6366TIP3 H273722 7.620 7.655 10.974 -0.3206 0.4461 -0.5156 6367TIP3 OH273723 7.844 0.577 13.656 -0.3096 0.3400 -0.0924 6367TIP3 H173724 7.830 0.664 13.618 0.8406 0.3773 -0.4712 6367TIP3 H273725 7.936 0.577 13.683 -0.7340 -0.1675 1.4795 6368TIP3 OH273726 6.596 5.642 14.168 -0.4696 0.2639 0.0569 6368TIP3 H173727 6.647 5.646 14.248 -1.4775 0.0753 0.7332 6368TIP3 H273728 6.505 5.644 14.197 -0.8942 -1.4129 -0.9487 6369TIP3 OH273729 6.466 9.277 12.169 0.3971 0.0422 0.0836 6369TIP3 H173730 6.522 9.315 12.100 -0.2222 -1.1517 -1.1207 6369TIP3 H273731 6.426 9.353 12.211 0.4435 0.8097 -1.1925 6370TIP3 OH273732 9.214 3.579 13.429 0.1630 -0.0919 -0.2061 6370TIP3 H173733 9.123 3.552 13.446 0.3407 0.1944 1.3391 6370TIP3 H273734 9.216 3.672 13.451 1.0824 -0.3526 0.8713 6371TIP3 OH273735 6.481 7.683 14.792 0.2110 -0.3012 -0.4486 6371TIP3 H173736 6.552 7.620 14.800 0.0834 -0.2879 0.9806 6371TIP3 H273737 6.402 7.633 14.812 0.1557 0.3900 1.1768 6372TIP3 OH273738 7.335 6.908 10.111 -0.0033 0.0261 -0.0504 6372TIP3 H173739 7.309 6.966 10.182 -1.8701 0.6750 -1.1790 6372TIP3 H273740 7.339 6.821 10.151 -1.0249 0.3782 0.8693 6373TIP3 OH273741 0.072 8.614 12.562 -0.2016 0.0658 0.3111 6373TIP3 H173742 0.069 8.680 12.631 -1.2108 -0.7682 1.0972 6373TIP3 H273743 -0.020 8.596 12.542 0.0662 -0.6844 -0.2949 6374TIP3 OH273744 11.141 9.272 7.262 -0.3481 0.0839 0.1247 6374TIP3 H173745 11.099 9.253 7.346 -1.0799 0.8562 -0.0487 6374TIP3 H273746 11.216 9.328 7.284 0.7904 -1.5132 0.4636 6375TIP3 OH273747 4.016 3.818 12.933 -0.1077 -0.2929 -0.0757 6375TIP3 H173748 3.920 3.823 12.928 -0.0580 1.5906 -0.2273 6375TIP3 H273749 4.035 3.819 13.027 -0.2414 2.3447 0.0252 6376TIP3 OH273750 9.652 9.788 9.642 -0.1553 0.3408 -0.1813 6376TIP3 H173751 9.701 9.706 9.651 -0.0015 0.5693 1.2630 6376TIP3 H273752 9.716 9.850 9.608 0.1312 0.2237 0.1344 6377TIP3 OH273753 3.609 11.111 9.400 -0.6196 -0.3728 0.2822 6377TIP3 H173754 3.528 11.145 9.438 -0.8485 -0.4382 -0.1407 6377TIP3 H273755 3.678 11.165 9.438 -1.0188 1.0094 -0.8464 6378TIP3 OH273756 0.157 6.524 9.040 0.1250 -0.4647 0.2089 6378TIP3 H173757 0.176 6.431 9.048 0.5061 -0.2171 3.0849 6378TIP3 H273758 0.074 6.537 9.085 -0.3522 0.4871 -0.8891 6379TIP3 OH273759 8.243 9.117 12.996 0.1990 1.0502 -0.6167 6379TIP3 H173760 8.265 9.027 13.022 -1.4762 0.4991 -0.9664 6379TIP3 H273761 8.322 9.148 12.951 1.4074 0.3574 0.9330 6380TIP3 OH273762 7.729 0.298 13.019 -0.4613 0.0064 0.4797 6380TIP3 H173763 7.718 0.206 13.044 0.9350 -0.3883 -0.1962 6380TIP3 H273764 7.643 0.326 12.990 -0.9188 -1.0826 0.7341 6381TIP3 OH273765 5.875 5.968 13.419 -0.9239 0.0499 -0.1975 6381TIP3 H173766 5.952 5.977 13.363 -0.5064 2.5428 0.6715 6381TIP3 H273767 5.884 5.881 13.457 1.8606 0.4999 0.3914 6382TIP3 OH273768 2.841 3.347 10.738 0.2623 -0.0076 0.4237 6382TIP3 H173769 2.759 3.393 10.721 -0.0337 -0.7441 -0.1406 6382TIP3 H273770 2.907 3.417 10.738 0.1322 0.2253 -2.5432 6383TIP3 OH273771 8.942 1.949 13.243 0.1205 -0.1247 -0.1729 6383TIP3 H173772 8.929 1.935 13.337 -0.5453 0.8854 -0.0956 6383TIP3 H273773 8.884 2.022 13.222 0.0279 -0.5457 -1.4396 6384TIP3 OH273774 10.940 8.922 14.030 -0.0115 0.3899 0.5305 6384TIP3 H173775 10.958 9.016 14.037 4.1052 0.0190 -2.0765 6384TIP3 H273776 10.911 8.910 13.940 1.0214 -0.9833 0.3516 6385TIP3 OH273777 4.432 4.503 10.333 -0.3081 0.5014 -0.0448 6385TIP3 H173778 4.402 4.531 10.247 0.5829 -0.2958 -0.6370 6385TIP3 H273779 4.514 4.457 10.316 0.1386 0.7523 1.2845 6386TIP3 OH273780 3.634 5.946 14.074 -0.1604 -0.0017 0.2487 6386TIP3 H173781 3.566 5.882 14.052 -0.4504 0.9535 -1.8918 6386TIP3 H273782 3.638 5.945 14.169 -1.3947 -1.8961 0.3369 6387TIP3 OH273783 3.681 8.663 9.730 0.0250 -0.3805 0.3659 6387TIP3 H173784 3.617 8.728 9.759 0.7114 2.1065 -3.0663 6387TIP3 H273785 3.662 8.652 9.637 2.3754 -2.3247 0.0309 6388TIP3 OH273786 8.510 7.171 14.016 0.0335 0.3185 0.0875 6388TIP3 H173787 8.459 7.096 14.045 0.7187 -0.4696 -0.6928 6388TIP3 H273788 8.601 7.140 14.015 0.3047 1.0916 -0.4150 6389TIP3 OH273789 11.257 5.345 9.978 0.1111 0.6833 -0.4127 6389TIP3 H173790 11.345 5.350 10.016 -0.9486 -0.8759 2.5636 6389TIP3 H273791 11.266 5.282 9.906 0.8617 -2.3081 2.0986 6390TIP3 OH273792 10.661 0.763 13.597 0.6534 -0.0322 -0.0483 6390TIP3 H173793 10.747 0.770 13.556 0.1464 1.2085 -0.9601 6390TIP3 H273794 10.602 0.739 13.526 0.2447 -1.0857 0.6089 6391TIP3 OH273795 9.362 2.066 11.367 -0.0007 0.7651 -0.0465 6391TIP3 H173796 9.290 2.032 11.314 0.8585 -0.4296 -0.5144 6391TIP3 H273797 9.320 2.109 11.441 -1.1930 -0.3745 -0.0303 6392TIP3 OH273798 6.132 10.118 10.619 -0.0658 -0.4571 0.5249 6392TIP3 H173799 6.156 10.125 10.527 0.4741 -0.4672 0.6610 6392TIP3 H273800 6.105 10.207 10.644 0.7499 -0.2321 0.6173 6393TIP3 OH273801 4.477 8.503 14.114 -0.2313 0.0850 0.1744 6393TIP3 H173802 4.498 8.422 14.159 1.0698 0.5884 0.5260 6393TIP3 H273803 4.479 8.480 14.021 -1.8828 -0.7212 0.3153 6394TIP3 OH273804 2.736 4.550 11.450 0.0871 -0.1200 -0.2317 6394TIP3 H173805 2.731 4.602 11.370 2.2871 -0.7768 -0.8899 6394TIP3 H273806 2.827 4.517 11.452 0.1945 0.0238 2.6230 6395TIP3 OH273807 0.328 5.394 12.116 -0.3807 -0.3722 0.3337 6395TIP3 H173808 0.314 5.299 12.115 0.7095 -0.6179 2.5911 6395TIP3 H273809 0.245 5.430 12.147 0.0108 -0.8264 1.9701 6396TIP3 OH273810 9.025 5.328 14.543 0.8203 0.2602 -0.5241 6396TIP3 H173811 9.005 5.389 14.614 -1.1454 -1.3441 0.4386 6396TIP3 H273812 8.960 5.348 14.475 1.2313 0.3064 -0.9071 6397TIP3 OH273813 7.991 4.054 10.316 0.4452 -0.0615 -0.2824 6397TIP3 H173814 7.942 4.099 10.247 -2.3109 -0.6120 1.1516 6397TIP3 H273815 7.968 4.102 10.396 1.5608 -0.9355 0.6042 6398TIP3 OH273816 4.032 9.129 13.701 0.3334 -0.0473 0.6915 6398TIP3 H173817 3.975 9.165 13.769 -0.9901 -0.0884 -0.3374 6398TIP3 H273818 4.099 9.080 13.748 0.0919 0.8303 1.9826 6399TIP3 OH273819 8.082 1.060 8.862 0.3689 -0.2798 -0.2492 6399TIP3 H173820 8.011 1.100 8.912 0.6307 0.4614 -0.4506 6399TIP3 H273821 8.110 1.128 8.801 0.5386 -0.9245 -0.9074 6400TIP3 OH273822 9.907 5.438 9.975 -0.2861 -0.3320 0.4760 6400TIP3 H173823 9.879 5.347 9.963 0.2619 -0.2696 -1.7552 6400TIP3 H273824 9.994 5.431 10.013 -1.2210 -0.6349 2.7005 6401TIP3 OH273825 10.366 0.919 9.796 -0.1345 -0.1363 -0.2487 6401TIP3 H173826 10.414 1.001 9.811 0.5372 -0.2933 -1.4465 6401TIP3 H273827 10.428 0.850 9.820 -0.9839 -0.3203 1.5794 6402TIP3 OH273828 2.033 4.972 8.738 0.1024 0.0825 0.1940 6402TIP3 H173829 2.104 4.925 8.695 0.9565 -0.1462 1.7682 6402TIP3 H273830 2.072 5.007 8.818 -1.6795 -0.5535 1.4225 6403TIP3 OH273831 9.566 2.328 7.570 0.2713 0.0565 0.7905 6403TIP3 H173832 9.545 2.417 7.542 -0.0009 -0.7188 -1.7158 6403TIP3 H273833 9.662 2.326 7.572 0.3580 -0.1696 -1.4228 6404TIP3 OH273834 0.365 2.789 9.634 0.4265 -0.2067 0.2776 6404TIP3 H173835 0.314 2.714 9.666 -2.0037 1.4957 0.6851 6404TIP3 H273836 0.455 2.771 9.663 -0.2121 -2.5627 1.0139 6405TIP3 OH273837 8.984 10.084 8.826 0.3534 0.5458 -0.6308 6405TIP3 H173838 9.047 10.083 8.898 -1.1288 0.8436 0.7502 6405TIP3 H273839 8.983 10.175 8.797 -2.0712 1.5147 1.9343 6406TIP3 OH273840 6.908 8.558 11.745 0.0287 -0.0864 -0.2820 6406TIP3 H173841 6.977 8.615 11.709 0.3176 0.7230 1.4344 6406TIP3 H273842 6.839 8.559 11.679 1.1493 0.0976 -1.4898 6407TIP3 OH273843 2.879 2.684 9.291 -0.4375 0.1360 0.8053 6407TIP3 H173844 2.942 2.642 9.350 -0.1331 0.3841 0.6610 6407TIP3 H273845 2.846 2.759 9.342 0.3351 0.7566 0.4238 6408TIP3 OH273846 7.536 6.453 8.479 0.1823 0.2763 -0.2950 6408TIP3 H173847 7.571 6.364 8.477 -0.5236 -0.0255 0.4964 6408TIP3 H273848 7.613 6.509 8.469 0.8948 -0.3765 1.2536 6409TIP3 OH273849 5.413 8.603 8.776 0.0313 0.5302 0.4733 6409TIP3 H173850 5.378 8.692 8.771 1.0194 0.9494 -4.9892 6409TIP3 H273851 5.507 8.614 8.787 0.1473 0.1800 -0.1182 6410TIP3 OH273852 0.490 10.772 9.506 -0.0763 -0.3636 0.0548 6410TIP3 H173853 0.581 10.799 9.509 -0.3459 0.5677 0.1282 6410TIP3 H273854 0.487 10.693 9.560 0.3184 0.7283 1.7817 6411TIP3 OH273855 5.613 6.164 13.726 -0.2185 -0.1095 0.1002 6411TIP3 H173856 5.673 6.175 13.800 -0.5337 0.0722 0.3331 6411TIP3 H273857 5.658 6.205 13.652 1.6557 -3.2750 -0.6813 6412TIP3 OH273858 10.285 6.001 8.658 0.2416 0.1443 -0.2816 6412TIP3 H173859 10.244 5.963 8.735 0.9567 1.2792 0.7100 6412TIP3 H273860 10.343 5.933 8.624 0.0822 -0.2860 0.3109 6413TIP3 OH273861 3.384 9.691 10.649 0.4916 -0.6308 -0.1266 6413TIP3 H173862 3.441 9.729 10.716 -0.1390 0.1383 -0.0239 6413TIP3 H273863 3.319 9.758 10.632 -0.4875 -1.5584 -0.1316 6414TIP3 OH273864 8.041 10.013 8.347 0.2876 -0.0906 0.3546 6414TIP3 H173865 8.003 9.954 8.282 -0.9232 1.5597 -0.4898 6414TIP3 H273866 7.973 10.077 8.365 1.4440 0.8760 1.4931 6415TIP3 OH273867 8.988 7.318 9.291 -0.2340 0.2424 0.3801 6415TIP3 H173868 8.928 7.263 9.241 0.7950 -0.2462 -0.3540 6415TIP3 H273869 8.950 7.406 9.285 -1.3791 -0.2123 0.7558 6416TIP3 OH273870 4.534 6.483 12.257 -0.4971 0.0456 -0.2259 6416TIP3 H173871 4.511 6.503 12.348 0.1304 2.4465 -0.5151 6416TIP3 H273872 4.527 6.388 12.251 -0.4305 -0.2083 2.3547 6417TIP3 OH273873 2.766 0.288 11.202 -0.2360 0.2746 0.3289 6417TIP3 H173874 2.781 0.378 11.172 3.0771 0.2744 1.5277 6417TIP3 H273875 2.767 0.236 11.122 0.2633 1.0906 -0.2238 6418TIP3 OH273876 1.192 8.268 10.248 0.4623 -0.3359 0.2210 6418TIP3 H173877 1.285 8.287 10.255 0.5021 1.5660 -3.3094 6418TIP3 H273878 1.149 8.337 10.299 0.9627 0.6401 -0.6481 6419TIP3 OH273879 5.292 4.612 10.296 -0.2930 0.7240 0.0599 6419TIP3 H173880 5.222 4.551 10.272 0.3054 -0.2033 0.5912 6419TIP3 H273881 5.337 4.569 10.368 -0.0702 1.9810 0.6972 6420TIP3 OH273882 10.365 5.714 8.008 -0.0669 0.0744 -0.0754 6420TIP3 H173883 10.441 5.769 8.030 -0.8493 0.9017 0.6339 6420TIP3 H273884 10.341 5.741 7.920 1.4360 -1.3447 -0.9674 6421TIP3 OH273885 6.044 10.110 11.339 -0.2406 -0.2224 0.1386 6421TIP3 H173886 5.951 10.135 11.336 0.0149 0.8394 0.7211 6421TIP3 H273887 6.046 10.023 11.300 -1.4723 -0.2197 0.0248 6422TIP3 OH273888 3.087 9.839 14.466 0.2478 0.3257 -0.2992 6422TIP3 H173889 3.024 9.888 14.519 -0.7774 -0.4172 -0.7977 6422TIP3 H273890 3.131 9.906 14.414 -0.0192 0.8813 0.1745 6423TIP3 OH273891 6.590 7.153 11.071 0.8041 0.1074 -0.2558 6423TIP3 H173892 6.583 7.074 11.018 -0.6761 0.0078 0.0381 6423TIP3 H273893 6.654 7.130 11.139 -0.5639 -1.3532 0.6200 6424TIP3 OH273894 6.299 3.900 13.465 0.5707 0.2787 -1.0170 6424TIP3 H173895 6.274 3.984 13.503 0.6514 -0.1617 0.0232 6424TIP3 H273896 6.295 3.915 13.370 1.7087 1.7886 -0.8602 6425TIP3 OH273897 7.385 6.452 9.706 0.1333 0.3053 -0.3901 6425TIP3 H173898 7.471 6.481 9.677 0.3755 0.5410 0.5206 6425TIP3 H273899 7.350 6.402 9.633 1.8341 -1.4161 -0.1040 6426TIP3 OH273900 8.605 5.975 8.082 0.3028 -0.2082 -0.2013 6426TIP3 H173901 8.578 5.892 8.123 2.0749 -0.4560 0.5747 6426TIP3 H273902 8.597 5.959 7.988 -0.0587 -1.0231 -0.0420 6427TIP3 OH273903 7.581 5.210 10.665 -0.5455 0.6766 0.8952 6427TIP3 H173904 7.651 5.145 10.676 0.7784 2.0627 0.9967 6427TIP3 H273905 7.500 5.159 10.669 0.4413 -0.9538 0.9961 6428TIP3 OH273906 6.731 6.287 11.873 -0.8222 0.0587 -0.1369 6428TIP3 H173907 6.807 6.282 11.815 -0.8662 -1.8673 -0.1160 6428TIP3 H273908 6.712 6.380 11.881 1.5459 0.6030 -0.1280 6429TIP3 OH273909 7.939 9.012 11.216 -0.3224 0.0116 0.7758 6429TIP3 H173910 7.865 8.997 11.275 1.2531 -1.2398 2.5376 6429TIP3 H273911 7.951 8.929 11.170 -0.5297 0.4859 -0.1727 6430TIP3 OH273912 10.268 10.921 7.650 -0.6354 -0.2468 0.6615 6430TIP3 H173913 10.174 10.921 7.629 -0.5807 -0.4729 0.4241 6430TIP3 H273914 10.297 10.833 7.629 -0.4403 -0.2790 1.0610 6431TIP3 OH273915 3.057 1.047 14.042 -0.1030 -0.0783 -0.3613 6431TIP3 H173916 3.085 1.114 13.979 1.2338 -0.1548 0.1248 6431TIP3 H273917 3.035 1.096 14.121 -1.7415 0.0133 -0.8363 6432TIP3 OH273918 10.787 1.199 13.753 -0.3185 -0.5385 0.2979 6432TIP3 H173919 10.834 1.282 13.753 -0.2537 -0.5746 0.5830 6432TIP3 H273920 10.737 1.200 13.672 0.3764 -0.6194 -0.1326 6433TIP3 OH273921 5.337 10.489 8.235 -0.1339 0.0127 0.4508 6433TIP3 H173922 5.410 10.452 8.284 0.9095 -1.5033 -2.0402 6433TIP3 H273923 5.377 10.529 8.158 -1.7713 1.2298 0.1697 6434TIP3 OH273924 0.054 7.632 9.377 0.1362 0.0180 0.2839 6434TIP3 H173925 -0.041 7.626 9.383 0.0724 -0.0573 -0.7492 6434TIP3 H273926 0.072 7.724 9.395 -0.2653 0.3579 -0.9298 6435TIP3 OH273927 3.865 7.169 11.647 0.2071 0.0716 -0.6345 6435TIP3 H173928 3.903 7.083 11.666 0.4799 0.2258 -0.4926 6435TIP3 H273929 3.780 7.148 11.608 -0.4136 -0.2575 0.8140 6436TIP3 OH273930 9.331 10.561 12.324 -0.3925 -0.3392 0.2273 6436TIP3 H173931 9.261 10.511 12.366 -1.5050 1.5434 0.7419 6436TIP3 H273932 9.384 10.593 12.397 -0.1964 -0.0690 -0.0313 6437TIP3 OH273933 7.557 8.570 10.400 -0.0745 0.1382 0.4806 6437TIP3 H173934 7.585 8.496 10.345 -0.6759 0.5965 -0.4809 6437TIP3 H273935 7.483 8.535 10.451 1.7363 -0.8817 2.5571 6438TIP3 OH273936 1.244 2.427 9.544 -0.2372 -0.2585 -0.2233 6438TIP3 H173937 1.312 2.361 9.555 -0.0890 -0.1739 -0.6035 6438TIP3 H273938 1.279 2.486 9.477 -0.3365 0.2480 0.1675 6439TIP3 OH273939 9.619 6.968 13.683 -0.9682 0.5075 0.5316 6439TIP3 H173940 9.682 6.930 13.622 -0.3584 0.7972 0.9638 6439TIP3 H273941 9.671 7.030 13.735 -1.9178 1.9199 -0.1334 6440TIP3 OH273942 9.838 0.816 14.717 0.1502 0.0929 -0.1260 6440TIP3 H173943 9.800 0.781 14.636 1.0450 -1.3200 0.0255 6440TIP3 H273944 9.908 0.874 14.688 -0.7675 1.1053 -0.3722 6441TIP3 OH273945 9.989 6.046 7.867 0.2008 -0.1583 -0.1535 6441TIP3 H173946 9.980 6.009 7.779 -0.4283 0.6692 -0.4492 6441TIP3 H273947 9.980 6.140 7.854 -1.3666 -0.1268 0.9803 6442TIP3 OH273948 1.242 7.782 10.575 0.3345 -0.1235 -0.6397 6442TIP3 H173949 1.170 7.766 10.636 0.5747 0.7314 -0.1129 6442TIP3 H273950 1.258 7.876 10.581 0.5368 -0.0721 -1.8378 6443TIP3 OH273951 11.330 4.139 11.892 -0.3940 0.4666 0.0918 6443TIP3 H173952 11.255 4.101 11.847 0.1049 -0.3077 -0.1166 6443TIP3 H273953 11.317 4.116 11.984 0.0887 -0.5602 -0.0821 6444TIP3 OH273954 4.266 8.543 13.198 0.2252 0.1578 -0.4708 6444TIP3 H173955 4.228 8.522 13.113 0.3087 0.1514 -0.5069 6444TIP3 H273956 4.326 8.616 13.180 0.8562 -0.3746 -0.5601 6445TIP3 OH273957 0.936 1.649 9.195 -0.0346 -0.1101 -0.0920 6445TIP3 H173958 0.947 1.656 9.100 -0.4202 -0.1413 -0.1367 6445TIP3 H273959 0.869 1.583 9.208 0.3853 -0.4816 0.2198 6446TIP3 OH273960 0.284 2.263 11.339 -0.2679 0.5986 0.4380 6446TIP3 H173961 0.249 2.294 11.255 -0.0155 0.9007 0.4404 6446TIP3 H273962 0.363 2.214 11.315 -0.1558 0.7459 0.5034 6447TIP3 OH273963 1.875 0.539 13.586 -0.2028 -0.5473 -0.2404 6447TIP3 H173964 1.931 0.514 13.512 1.4334 0.3010 0.6470 6447TIP3 H273965 1.930 0.524 13.663 -1.8798 -1.4299 0.8266 6448TIP3 OH273966 11.418 1.898 9.500 0.2092 -0.0588 0.0485 6448TIP3 H173967 11.333 1.880 9.540 0.4591 -0.7743 0.2656 6448TIP3 H273968 11.416 1.849 9.418 -0.9490 2.6484 -1.7121 6449TIP3 OH273969 9.839 0.175 14.620 0.0257 0.4008 -0.2283 6449TIP3 H173970 9.844 0.151 14.712 0.6130 -0.4904 -0.4751 6449TIP3 H273971 9.929 0.163 14.588 0.4488 3.2107 -0.3353 6450TIP3 OH273972 3.666 6.235 12.499 0.0959 -0.9684 -0.0586 6450TIP3 H173973 3.635 6.183 12.573 -1.2519 1.1283 0.9461 6450TIP3 H273974 3.589 6.249 12.445 -0.1362 1.6611 0.8112 6451TIP3 OH273975 7.449 6.552 8.981 -0.4050 0.6120 -0.4068 6451TIP3 H173976 7.416 6.512 8.901 -1.5507 0.3571 0.1663 6451TIP3 H273977 7.457 6.645 8.961 0.3272 0.4047 -1.1227 6452TIP3 OH273978 9.272 10.276 8.023 0.2208 0.3674 0.5077 6452TIP3 H173979 9.255 10.283 8.117 0.6188 0.7412 0.5555 6452TIP3 H273980 9.298 10.184 8.010 -1.1355 -0.0437 0.5320 6453TIP3 OH273981 0.706 0.482 7.709 0.4196 -0.3552 0.9115 6453TIP3 H173982 0.623 0.508 7.668 0.0403 -0.2710 1.7078 6453TIP3 H273983 0.740 0.562 7.748 1.5120 -0.1261 -0.4571 6454TIP3 OH273984 10.486 9.714 8.655 -0.7790 -0.7074 0.0005 6454TIP3 H173985 10.579 9.694 8.661 -0.6526 -0.2308 -0.3259 6454TIP3 H273986 10.473 9.787 8.715 -0.1387 1.9051 -2.8185 6455TIP3 OH273987 9.910 7.269 11.024 0.3566 -0.6261 0.3179 6455TIP3 H173988 9.933 7.323 11.100 2.0685 0.2207 -0.7407 6455TIP3 H273989 9.840 7.317 10.980 0.9404 0.0641 0.1277 6456TIP3 OH273990 8.872 3.749 12.234 0.0696 -0.2949 0.5267 6456TIP3 H173991 8.815 3.677 12.206 0.2901 0.0676 -0.9383 6456TIP3 H273992 8.812 3.818 12.262 -0.1553 -0.7035 1.0774 6457TIP3 OH273993 5.091 5.504 10.243 -0.4136 0.1054 -0.6846 6457TIP3 H173994 5.110 5.414 10.217 -1.1532 0.1551 -1.4226 6457TIP3 H273995 5.022 5.495 10.309 -0.9051 0.1479 -1.1812 6458TIP3 OH273996 7.345 2.850 8.209 -0.2895 -0.4627 -0.4242 6458TIP3 H173997 7.401 2.845 8.132 0.6992 0.1307 0.2308 6458TIP3 H273998 7.391 2.910 8.268 -0.3932 -1.8572 1.1424 6459TIP3 OH273999 1.828 8.050 8.340 -0.6181 -0.4131 0.0455 6459TIP3 H174000 1.888 7.979 8.316 0.4913 0.7136 -0.6246 6459TIP3 H274001 1.744 8.023 8.304 -0.1064 -1.1828 -0.6197 6460TIP3 OH274002 3.244 8.096 8.861 -0.2394 0.3083 -0.3331 6460TIP3 H174003 3.274 8.109 8.951 -1.7469 0.1849 0.2163 6460TIP3 H274004 3.223 8.003 8.855 -2.2080 0.6901 -0.1044 6461TIP3 OH274005 2.890 7.655 14.609 0.3520 0.0688 0.6830 6461TIP3 H174006 2.970 7.705 14.591 0.0233 1.1435 2.0609 6461TIP3 H274007 2.847 7.703 14.680 -0.9078 -1.1790 0.8027 6462TIP3 OH274008 5.151 1.199 13.833 -0.3008 0.0187 0.0473 6462TIP3 H174009 5.233 1.153 13.812 -0.8224 -0.1937 -1.7270 6462TIP3 H274010 5.086 1.129 13.840 -0.5618 0.2788 0.1946 6463TIP3 OH274011 1.874 6.766 9.551 -0.3101 0.1538 -0.4606 6463TIP3 H174012 1.861 6.811 9.468 -2.8068 0.4584 0.0171 6463TIP3 H274013 1.920 6.686 9.528 2.6341 2.0045 -1.5686 6464TIP3 OH274014 5.032 9.102 10.678 0.3092 -0.3552 0.0598 6464TIP3 H174015 5.091 9.164 10.636 0.5798 -0.6391 0.0205 6464TIP3 H274016 5.083 9.022 10.689 -0.0350 -0.5735 0.1159 6465TIP3 OH274017 3.465 5.572 11.163 0.2799 -0.3753 0.3391 6465TIP3 H174018 3.380 5.612 11.183 0.6676 0.6603 0.0023 6465TIP3 H274019 3.524 5.608 11.229 0.9090 0.6271 -0.7378 6466TIP3 OH274020 3.109 1.921 11.191 0.2397 0.5638 -0.5890 6466TIP3 H174021 3.176 1.853 11.202 0.2294 0.1553 -2.6147 6466TIP3 H274022 3.147 1.998 11.234 1.5385 0.0425 -0.7323 6467TIP3 OH274023 5.295 2.810 8.352 0.0172 -0.1274 0.2207 6467TIP3 H174024 5.290 2.769 8.266 -2.5785 -1.6079 0.9374 6467TIP3 H274025 5.362 2.761 8.399 0.9889 0.2709 -0.7187 6468TIP3 OH274026 11.342 10.160 9.940 0.3749 -0.1128 1.1253 6468TIP3 H174027 11.261 10.110 9.948 0.6238 -0.4228 1.8031 6468TIP3 H274028 11.323 10.243 9.983 -0.3257 0.7642 -0.7815 6469TIP3 OH274029 4.595 4.071 9.457 -0.2968 -0.4946 -0.9276 6469TIP3 H174030 4.501 4.084 9.473 -0.3328 0.3794 -1.7440 6469TIP3 H274031 4.631 4.160 9.454 0.2437 -0.7427 -2.4224 6470TIP3 OH274032 4.845 1.277 8.776 -0.0359 -0.3389 -0.3703 6470TIP3 H174033 4.849 1.290 8.871 4.2580 0.7048 -0.4970 6470TIP3 H274034 4.796 1.353 8.744 0.8277 0.8090 0.8853 6471TIP3 OH274035 4.843 9.802 13.017 0.0681 0.0811 -0.1674 6471TIP3 H174036 4.893 9.720 13.011 2.0330 1.0922 1.2136 6471TIP3 H274037 4.857 9.832 13.106 -0.7261 1.8552 -0.5990 6472TIP3 OH274038 10.117 6.712 9.909 -0.3190 -0.3629 -0.2169 6472TIP3 H174039 10.081 6.770 9.842 -0.6377 -0.7144 -0.3538 6472TIP3 H274040 10.097 6.624 9.878 -1.1645 -0.5250 0.7141 6473TIP3 OH274041 11.036 9.861 9.822 0.7933 -0.1735 0.1813 6473TIP3 H174042 10.955 9.812 9.835 1.7248 -1.5524 1.1411 6473TIP3 H274043 11.030 9.935 9.882 -0.2080 0.3722 -0.5606 6474TIP3 OH274044 0.420 5.981 8.346 -0.2606 0.4952 -0.3271 6474TIP3 H174045 0.405 6.065 8.390 -0.3303 0.4634 -0.2894 6474TIP3 H274046 0.335 5.957 8.311 -0.5841 -0.2774 0.9400 6475TIP3 OH274047 2.078 7.398 10.927 0.6609 0.0942 -0.0953 6475TIP3 H174048 2.151 7.400 10.988 0.3345 2.5717 0.3375 6475TIP3 H274049 2.091 7.318 10.875 2.3065 -0.7654 1.5439 6476TIP3 OH274050 4.289 5.014 13.663 0.2072 -0.5805 0.1156 6476TIP3 H174051 4.196 5.031 13.673 0.3837 0.3334 0.2869 6476TIP3 H274052 4.298 4.984 13.572 -0.2074 -0.3404 -0.0077 6477TIP3 OH274053 2.001 7.087 8.727 -0.3472 -0.4380 -0.1007 6477TIP3 H174054 2.091 7.068 8.699 0.0355 1.3232 -0.1925 6477TIP3 H274055 1.982 7.022 8.794 -0.1277 -2.7823 -2.1515 6478TIP3 OH274056 7.656 5.045 8.150 0.4057 -0.9325 -0.0195 6478TIP3 H174057 7.680 5.058 8.242 0.7158 -1.3418 -0.0388 6478TIP3 H274058 7.606 5.123 8.127 3.1539 0.8582 -0.4642 6479TIP3 OH274059 10.618 7.245 8.600 0.4097 -0.6054 0.2430 6479TIP3 H174060 10.527 7.219 8.617 -0.1669 0.2775 -1.3308 6479TIP3 H274061 10.650 7.277 8.685 -0.8662 -0.5511 0.7197 6480TIP3 OH274062 10.169 10.086 9.822 0.2815 0.3396 0.8621 6480TIP3 H174063 10.194 10.142 9.895 -2.1197 -0.4129 2.3797 6480TIP3 H274064 10.118 10.143 9.764 0.8393 0.5513 0.5729 6481TIP3 OH274065 9.601 11.145 10.785 0.2131 0.8413 0.5269 6481TIP3 H174066 9.558 11.060 10.778 1.1591 0.4015 -0.0613 6481TIP3 H274067 9.691 11.125 10.811 0.5002 1.6444 0.1840 6482TIP3 OH274068 5.989 10.104 13.886 -0.7861 -0.1672 -0.8200 6482TIP3 H174069 6.079 10.119 13.854 -0.1866 -0.3344 0.7120 6482TIP3 H274070 5.936 10.105 13.806 0.3517 1.4586 -1.6480 6483TIP3 OH274071 8.052 10.729 9.128 -0.1624 0.8436 0.1186 6483TIP3 H174072 8.027 10.704 9.039 0.5381 -0.4691 0.2788 6483TIP3 H274073 8.145 10.711 9.134 -0.1288 1.2261 1.0292 6484TIP3 OH274074 10.870 7.246 8.409 -0.9553 -0.3884 0.1328 6484TIP3 H174075 10.791 7.269 8.458 -1.7663 -1.8957 -0.4258 6484TIP3 H274076 10.910 7.175 8.459 -2.1150 -2.3742 -1.6041 6485TIP3 OH274077 8.364 0.932 10.345 -0.0157 -0.7006 -0.3959 6485TIP3 H174078 8.365 0.969 10.433 -0.3400 -1.1971 -0.1763 6485TIP3 H274079 8.353 0.838 10.359 0.6786 -0.8698 -0.9471 6486TIP3 OH274080 3.945 2.186 9.805 -0.2659 -0.3311 -0.0639 6486TIP3 H174081 3.970 2.098 9.833 0.5933 -0.5933 -1.5379 6486TIP3 H274082 4.026 2.237 9.811 0.1010 -0.5330 -2.4519 6487TIP3 OH274083 8.807 2.911 8.708 0.2305 0.5072 0.3899 6487TIP3 H174084 8.868 2.968 8.661 1.3970 -2.1199 -1.5358 6487TIP3 H274085 8.847 2.897 8.793 1.2061 0.5983 -0.0403 6488TIP3 OH274086 6.605 5.767 10.660 0.2561 -0.0074 -0.2475 6488TIP3 H174087 6.561 5.848 10.687 0.1998 -0.2504 0.4033 6488TIP3 H274088 6.693 5.795 10.636 -0.5930 0.6851 -2.8137 6489TIP3 OH274089 6.129 3.453 9.629 -0.3186 -0.6900 -0.0005 6489TIP3 H174090 6.154 3.539 9.662 -0.0323 -1.2109 1.2081 6489TIP3 H274091 6.088 3.410 9.704 0.1050 -1.8352 -0.4080 6490TIP3 OH274092 10.823 6.101 8.024 0.0112 0.4856 -0.0321 6490TIP3 H174093 10.815 6.142 8.110 2.1308 -0.3445 0.6100 6490TIP3 H274094 10.844 6.173 7.965 0.9539 0.7388 0.5913 6491TIP3 OH274095 9.654 6.085 11.539 0.1650 0.1984 -0.1867 6491TIP3 H174096 9.651 6.179 11.519 -0.6185 0.1304 -0.3985 6491TIP3 H274097 9.736 6.074 11.588 0.0799 1.0542 0.1637 6492TIP3 OH274098 1.672 8.949 9.137 -0.6133 -0.0429 -0.1644 6492TIP3 H174099 1.750 8.913 9.180 -0.7092 1.2895 1.1950 6492TIP3 H274100 1.607 8.879 9.143 -1.1363 0.5651 3.3801 6493TIP3 OH274101 7.748 4.885 15.022 -0.4117 -0.1839 -0.4155 6493TIP3 H174102 7.709 4.971 15.005 0.6224 0.5812 0.9207 6493TIP3 H274103 7.699 4.851 15.097 -0.8494 -0.8119 -0.9696 6494TIP3 OH274104 11.509 8.883 12.587 -0.0717 -0.3930 0.6610 6494TIP3 H174105 11.466 8.800 12.569 0.8803 -0.6077 -0.7669 6494TIP3 H274106 11.554 8.906 12.506 0.0636 1.3002 1.1651 6495TIP3 OH274107 6.515 2.301 11.454 -0.1189 -0.4795 0.1600 6495TIP3 H174108 6.519 2.221 11.507 0.7448 -0.9859 -0.6380 6495TIP3 H274109 6.605 2.313 11.422 -0.5190 0.0688 -0.8038 6496TIP3 OH274110 10.573 8.141 7.049 0.1925 0.1186 0.8206 6496TIP3 H174111 10.518 8.214 7.078 -0.4885 0.3137 -0.8396 6496TIP3 H274112 10.662 8.174 7.053 -0.0475 0.7718 0.8493 6497TIP3 OH274113 2.610 8.580 13.300 0.3320 -0.4681 0.3160 6497TIP3 H174114 2.649 8.524 13.367 0.2370 0.8177 1.4817 6497TIP3 H274115 2.685 8.612 13.250 0.3872 -1.6093 -0.3632 6498TIP3 OH274116 8.822 7.277 13.431 0.1250 0.1019 -0.1840 6498TIP3 H174117 8.734 7.255 13.401 0.0161 0.4114 -0.0990 6498TIP3 H274118 8.809 7.319 13.516 0.5599 -2.6560 1.3541 6499TIP3 OH274119 5.028 4.628 10.943 -0.0750 -0.1427 -0.0956 6499TIP3 H174120 5.011 4.543 10.904 0.6306 0.2502 -1.3043 6499TIP3 H274121 4.949 4.646 10.995 -1.1084 -0.6568 -1.4090 6500TIP3 OH274122 8.622 7.715 14.353 0.6666 -0.0194 0.5076 6500TIP3 H174123 8.695 7.665 14.389 0.3923 -0.1478 0.8906 6500TIP3 H274124 8.661 7.767 14.282 0.7254 -1.6742 -0.7346 6501TIP3 OH274125 10.531 5.257 8.708 -0.1363 -0.4023 0.1825 6501TIP3 H174126 10.509 5.346 8.678 -0.2468 0.3207 2.2517 6501TIP3 H274127 10.446 5.212 8.712 -0.4738 0.3009 1.7569 6502TIP3 OH274128 2.018 8.055 11.780 -0.3523 0.2770 0.0434 6502TIP3 H174129 1.993 8.011 11.698 1.9953 -1.6284 0.2435 6502TIP3 H274130 1.936 8.092 11.812 -1.9608 -1.5686 -1.6159 6503TIP3 OH274131 7.554 8.937 9.905 -0.5942 0.1574 -0.2528 6503TIP3 H174132 7.511 8.867 9.955 0.9800 0.0184 0.9996 6503TIP3 H274133 7.613 8.891 9.845 -1.8617 0.3535 -1.6922 6504TIP3 OH274134 2.629 1.368 14.476 0.0370 -0.0056 -0.0237 6504TIP3 H174135 2.547 1.322 14.459 -0.0953 0.5613 -1.0399 6504TIP3 H274136 2.629 1.441 14.413 1.2246 0.1155 0.0884 6505TIP3 OH274137 5.509 6.836 12.387 0.9557 0.4165 0.4285 6505TIP3 H174138 5.502 6.749 12.348 1.6976 0.2754 0.6048 6505TIP3 H274139 5.578 6.880 12.338 1.1493 0.6154 0.8698 6506TIP3 OH274140 0.667 1.631 14.619 0.2187 -0.4954 0.5380 6506TIP3 H174141 0.665 1.644 14.714 0.9586 -0.8904 0.6116 6506TIP3 H274142 0.662 1.536 14.607 -0.4340 -0.4229 0.1551 6507TIP3 OH274143 3.192 2.847 13.358 -0.2622 0.5903 -0.6486 6507TIP3 H174144 3.219 2.933 13.391 0.5865 -0.4472 1.6094 6507TIP3 H274145 3.097 2.853 13.352 -0.2311 1.6560 -0.4192 6508TIP3 OH274146 1.056 4.340 9.085 -0.2532 0.1924 -0.1678 6508TIP3 H174147 1.085 4.326 8.995 -0.5105 1.2781 -0.4377 6508TIP3 H274148 1.113 4.411 9.117 0.6712 -1.0070 0.9483 6509TIP3 OH274149 4.333 7.140 10.025 0.3477 0.2103 -0.3206 6509TIP3 H174150 4.427 7.128 10.011 0.7441 2.3431 0.0873 6509TIP3 H274151 4.292 7.063 9.986 2.3547 -1.6807 1.0931 6510TIP3 OH274152 6.461 8.156 13.712 -0.4182 -0.3310 0.3537 6510TIP3 H174153 6.416 8.199 13.785 -3.1829 -1.1395 -0.7119 6510TIP3 H274154 6.412 8.184 13.634 0.5021 -1.8678 -0.8385 6511TIP3 OH274155 9.608 4.275 8.092 0.4022 -0.0882 0.6504 6511TIP3 H174156 9.661 4.257 8.170 0.5673 1.3520 0.8874 6511TIP3 H274157 9.587 4.368 8.097 -1.3114 -0.3969 0.0236 6512TIP3 OH274158 6.044 0.149 14.565 -0.1404 0.0416 -0.2921 6512TIP3 H174159 6.088 0.234 14.568 -0.1194 0.0239 -0.0522 6512TIP3 H274160 5.985 0.155 14.490 -2.4452 1.4491 1.4657 6513TIP3 OH274161 0.123 7.981 10.452 0.1897 0.3890 -0.3748 6513TIP3 H174162 0.133 8.076 10.441 -0.5700 0.4816 -0.3022 6513TIP3 H274163 0.212 7.950 10.470 0.0977 1.4494 2.3424 6514TIP3 OH274164 8.234 5.385 8.568 -0.4590 -0.1367 0.5983 6514TIP3 H174165 8.243 5.473 8.531 0.5372 -0.6391 -0.4324 6514TIP3 H274166 8.264 5.393 8.658 1.0278 0.3196 0.0971 6515TIP3 OH274167 4.039 2.574 11.250 0.4672 0.2797 -0.3438 6515TIP3 H174168 4.009 2.659 11.217 1.0770 -0.1334 -2.0631 6515TIP3 H274169 4.114 2.552 11.196 0.5958 -1.1579 0.3691 6516TIP3 OH274170 9.999 8.888 12.613 0.0472 0.7847 0.2624 6516TIP3 H174171 10.046 8.823 12.665 -1.2749 -1.8212 -1.5614 6516TIP3 H274172 9.956 8.944 12.677 0.9273 -0.3917 1.9468 6517TIP3 OH274173 9.657 6.637 8.143 0.1320 0.9049 -0.1261 6517TIP3 H174174 9.603 6.562 8.170 -0.0573 1.4830 1.1631 6517TIP3 H274175 9.725 6.643 8.210 1.6280 0.4225 -1.5248 6518TIP3 OH274176 3.285 9.373 9.165 0.6546 -0.4313 -0.1324 6518TIP3 H174177 3.317 9.294 9.208 1.6638 0.0140 -0.0357 6518TIP3 H274178 3.292 9.354 9.072 1.2228 -0.3496 -0.1140 6519TIP3 OH274179 9.149 6.258 12.861 0.0565 -0.6102 -0.4850 6519TIP3 H174180 9.127 6.339 12.815 -1.5099 -0.2134 0.8621 6519TIP3 H274181 9.064 6.215 12.876 0.6458 -1.4086 0.7334 6520TIP3 OH274182 2.500 7.692 9.995 0.0553 0.3286 -0.4648 6520TIP3 H174183 2.493 7.602 10.027 0.2723 0.4151 -0.1720 6520TIP3 H274184 2.585 7.695 9.951 0.2842 0.5327 -0.0146 6521TIP3 OH274185 0.334 0.886 12.719 -0.0405 0.0537 -0.3576 6521TIP3 H174186 0.307 0.820 12.783 -1.8656 1.9098 0.9236 6521TIP3 H274187 0.314 0.970 12.761 0.7738 1.4094 -2.4994 6522TIP3 OH274188 1.946 8.955 9.465 0.2276 -0.4329 0.7823 6522TIP3 H174189 1.931 8.926 9.556 1.3772 -1.8734 0.5480 6522TIP3 H274190 2.026 9.006 9.469 0.8080 -1.2867 0.4599 6523TIP3 OH274191 0.749 8.821 10.186 -0.5387 -0.3814 0.5453 6523TIP3 H174192 0.718 8.898 10.140 -0.2607 -0.5415 0.0835 6523TIP3 H274193 0.821 8.788 10.133 -0.6143 -0.9255 0.7645 6524TIP3 OH274194 1.459 4.233 12.604 -0.4111 0.5185 0.1314 6524TIP3 H174195 1.439 4.298 12.671 -2.1826 0.9199 -0.7190 6524TIP3 H274196 1.376 4.220 12.558 0.1597 -1.5504 -0.4254 6525TIP3 OH274197 7.072 8.554 7.568 -0.1086 -0.5710 0.4235 6525TIP3 H174198 6.982 8.586 7.579 0.5669 1.2171 1.1775 6525TIP3 H274199 7.094 8.576 7.478 0.2490 0.9442 0.8493 6526TIP3 OH274200 2.001 5.523 9.588 0.4091 0.0282 0.1791 6526TIP3 H174201 2.072 5.574 9.628 0.4783 -0.5772 0.8632 6526TIP3 H274202 1.923 5.549 9.636 0.6572 -1.4761 1.4958 6527TIP3 OH274203 8.935 9.677 8.668 -0.1485 -0.1007 0.0258 6527TIP3 H174204 8.891 9.695 8.752 -0.1051 -0.3322 0.1007 6527TIP3 H274205 8.891 9.598 8.635 -0.6340 0.3824 -0.5082 6528TIP3 OH274206 3.310 9.798 9.568 0.8854 0.4354 0.3700 6528TIP3 H174207 3.291 9.720 9.621 2.1481 0.2594 0.5965 6528TIP3 H274208 3.358 9.764 9.492 -0.6059 0.7302 -0.7523 6529TIP3 OH274209 7.370 0.838 15.064 0.3984 -0.7292 -0.3307 6529TIP3 H174210 7.337 0.882 15.142 -0.0625 -0.4812 -0.6576 6529TIP3 H274211 7.383 0.747 15.091 1.2116 -0.4303 0.3074 6530TIP3 OH274212 3.874 6.229 10.206 -0.0401 -0.1182 0.0695 6530TIP3 H174213 3.889 6.144 10.247 -0.8073 0.5459 1.8199 6530TIP3 H274214 3.835 6.207 10.121 -0.1993 -1.5181 0.4644 6531TIP3 OH274215 7.513 1.604 11.197 -0.6837 0.2856 -0.6517 6531TIP3 H174216 7.564 1.684 11.185 0.2130 -0.3267 -1.0726 6531TIP3 H274217 7.464 1.618 11.278 -1.5019 1.7486 -1.3740 6532TIP3 OH274218 3.378 11.065 10.589 0.0722 0.6846 0.1437 6532TIP3 H174219 3.346 11.031 10.506 3.4780 0.0137 -1.0392 6532TIP3 H274220 3.400 11.157 10.571 -0.9049 1.0877 0.8820 6533TIP3 OH274221 2.323 4.205 13.728 -0.2943 0.3760 -0.4220 6533TIP3 H174222 2.397 4.181 13.672 -0.8525 -1.3667 -0.4685 6533TIP3 H274223 2.352 4.181 13.816 -1.1131 -1.1948 -0.5501 6534TIP3 OH274224 10.243 1.048 14.267 -0.3237 0.0917 -0.2137 6534TIP3 H174225 10.280 0.972 14.223 1.3780 -0.8221 2.5315 6534TIP3 H274226 10.192 1.011 14.339 1.2758 1.4552 1.7434 6535TIP3 OH274227 1.259 1.229 13.376 -0.7999 0.3584 0.4617 6535TIP3 H174228 1.305 1.294 13.429 -0.5338 -1.1628 2.1601 6535TIP3 H274229 1.329 1.178 13.335 -1.0100 0.9823 -0.7185 6536TIP3 OH274230 7.298 7.303 9.771 -0.4000 -0.0625 -0.0601 6536TIP3 H174231 7.293 7.347 9.686 -0.2552 -0.1837 -0.1329 6536TIP3 H274232 7.208 7.301 9.803 -0.4045 0.3236 -0.0372 6537TIP3 OH274233 4.646 9.822 8.344 -0.1880 -0.7092 0.3724 6537TIP3 H174234 4.692 9.753 8.391 1.2406 -0.0934 -0.0686 6537TIP3 H274235 4.659 9.901 8.398 0.6391 -0.2051 -0.5247 6538TIP3 OH274236 2.834 5.028 11.789 -0.1327 -0.3359 0.2333 6538TIP3 H174237 2.855 5.045 11.881 0.7401 -0.3508 0.0458 6538TIP3 H274238 2.773 5.098 11.765 -0.6847 -0.5705 0.9314 6539TIP3 OH274239 9.705 7.545 10.540 0.2908 -0.4621 0.9316 6539TIP3 H174240 9.679 7.545 10.632 3.5843 -2.8428 2.0555 6539TIP3 H274241 9.793 7.582 10.541 0.1127 0.1746 -1.4422 6540TIP3 OH274242 2.316 4.737 12.317 -0.3394 -0.3373 -0.4071 6540TIP3 H174243 2.238 4.761 12.367 -0.7886 -1.2254 -0.6681 6540TIP3 H274244 2.374 4.697 12.382 0.4070 1.3555 0.0261 6541TIP3 OH274245 4.075 9.217 11.167 0.6463 -0.1461 0.1403 6541TIP3 H174246 4.162 9.217 11.207 0.9174 -2.0173 -0.3259 6541TIP3 H274247 4.073 9.136 11.115 -0.8103 0.6485 -1.1220 6542TIP3 OH274248 9.714 6.029 8.666 0.1851 0.1851 0.7461 6542TIP3 H174249 9.657 6.011 8.741 -1.8750 0.5389 -0.6492 6542TIP3 H274250 9.654 6.057 8.597 1.9117 -0.8526 -1.2790 6543TIP3 OH274251 4.268 9.480 11.045 1.0119 0.1046 -0.9249 6543TIP3 H174252 4.267 9.386 11.025 2.4533 -0.5357 1.5392 6543TIP3 H274253 4.359 9.506 11.029 0.7902 0.9024 -0.8952 6544TIP3 OH274254 8.929 6.729 13.342 -0.2155 0.0641 0.5441 6544TIP3 H174255 8.977 6.692 13.268 -1.2797 -0.1582 -0.0449 6544TIP3 H274256 8.984 6.710 13.418 -0.8281 -2.9729 0.3337 6545TIP3 OH274257 3.449 7.187 8.976 0.6149 -0.1298 0.1505 6545TIP3 H174258 3.396 7.254 8.933 -1.9047 -0.8408 1.9241 6545TIP3 H274259 3.426 7.193 9.068 2.7418 -1.3590 0.8323 6546TIP3 OH274260 0.705 1.989 14.278 0.5766 -0.2544 -0.4558 6546TIP3 H174261 0.716 1.909 14.330 0.7507 -0.0315 -0.1471 6546TIP3 H274262 0.695 2.058 14.343 -1.3297 -0.2471 -0.7127 6547TIP3 OH274263 7.899 7.992 8.569 -0.0546 -0.9841 0.2480 6547TIP3 H174264 7.906 7.909 8.616 0.6992 -1.2711 -0.3402 6547TIP3 H274265 7.864 7.967 8.483 -1.2243 -0.4965 0.5633 6548TIP3 OH274266 2.206 4.771 14.133 -0.1019 -0.0954 -0.3584 6548TIP3 H174267 2.255 4.799 14.056 -1.1497 -0.2159 -1.0876 6548TIP3 H274268 2.268 4.778 14.205 0.6450 0.8529 -1.0723 6549TIP3 OH274269 6.977 11.237 8.750 0.5007 0.1289 0.4209 6549TIP3 H174270 7.038 11.288 8.697 3.2275 0.0277 3.1663 6549TIP3 H274271 6.969 11.286 8.832 -1.0720 -1.2123 1.1283 6550TIP3 OH274272 8.467 7.702 9.467 0.3963 0.3288 -0.0015 6550TIP3 H174273 8.396 7.684 9.405 1.9398 -2.5272 -1.1302 6550TIP3 H274274 8.488 7.795 9.452 -2.9777 1.2954 0.3863 6551TIP3 OH274275 2.676 5.516 8.911 -0.0831 0.4078 -0.2939 6551TIP3 H174276 2.607 5.558 8.860 -1.1625 -1.3267 -0.3488 6551TIP3 H274277 2.640 5.511 9.000 0.9862 1.6398 0.2493 6552TIP3 OH274278 4.552 9.242 9.340 0.5864 0.1257 -0.5210 6552TIP3 H174279 4.629 9.194 9.311 0.8242 -0.2040 0.6062 6552TIP3 H274280 4.584 9.299 9.410 -0.3737 -0.9000 0.8168 6553TIP3 OH274281 11.128 6.817 11.448 -0.0029 0.2738 0.5335 6553TIP3 H174282 11.051 6.801 11.503 0.1398 0.5473 0.8117 6553TIP3 H274283 11.161 6.902 11.477 0.2866 0.2498 0.2747 6554TIP3 OH274284 10.963 5.516 12.401 0.4196 0.3407 0.4195 6554TIP3 H174285 10.931 5.596 12.441 -0.0581 1.4921 -2.0888 6554TIP3 H274286 10.890 5.454 12.408 -1.4094 1.9703 -2.5265 6555TIP3 OH274287 8.503 10.360 8.630 0.0404 0.6778 -0.0309 6555TIP3 H174288 8.413 10.334 8.652 -0.5043 1.1199 -1.5850 6555TIP3 H274289 8.534 10.290 8.572 1.2337 -0.1888 1.5840 6556TIP3 OH274290 1.291 3.243 12.783 0.4138 -0.5381 0.6411 6556TIP3 H174291 1.331 3.283 12.861 1.2174 -0.8183 0.3693 6556TIP3 H274292 1.354 3.178 12.754 0.7326 0.4714 -1.0337 6557TIP3 OH274293 1.559 8.512 14.721 -0.2299 -0.0782 0.3531 6557TIP3 H174294 1.464 8.504 14.717 -0.2696 0.6965 -0.3044 6557TIP3 H274295 1.592 8.439 14.669 -0.4701 -0.0303 0.1358 6558TIP3 OH274296 6.831 0.496 12.477 -0.1074 0.4908 -0.6662 6558TIP3 H174297 6.780 0.442 12.417 0.5015 -0.0491 -0.7092 6558TIP3 H274298 6.902 0.532 12.423 -0.5784 1.4463 -0.6658 6559TIP3 OH274299 4.850 9.075 9.611 0.2325 0.9398 1.0424 6559TIP3 H174300 4.826 9.166 9.624 -0.6106 0.9979 -0.6444 6559TIP3 H274301 4.920 9.077 9.545 -1.7613 0.2964 -1.2528 6560TIP3 OH274302 6.241 10.674 14.353 -0.2312 -0.7266 0.2575 6560TIP3 H174303 6.294 10.742 14.395 0.1698 -0.3992 -0.7456 6560TIP3 H274304 6.300 10.633 14.290 -1.0276 -0.6999 -0.5235 6561TIP3 OH274305 1.752 4.501 10.694 0.8349 -0.3243 -0.0480 6561TIP3 H174306 1.784 4.432 10.753 1.3775 -0.2243 -0.2208 6561TIP3 H274307 1.759 4.462 10.607 3.1356 0.6548 -0.3695 6562TIP3 OH274308 3.172 7.794 8.742 -0.1589 0.2790 -0.0826 6562TIP3 H174309 3.124 7.733 8.798 0.5207 -0.1385 0.0459 6562TIP3 H274310 3.264 7.777 8.760 0.0655 0.3310 -1.1170 6563TIP3 OH274311 0.268 9.019 7.325 0.2728 -0.0193 -0.1986 6563TIP3 H174312 0.216 9.074 7.266 0.8464 1.2547 0.4412 6563TIP3 H274313 0.213 9.010 7.404 0.7729 0.8850 0.2696 6564TIP3 OH274314 4.809 7.023 11.539 0.1929 -0.5037 0.0396 6564TIP3 H174315 4.811 7.066 11.624 -1.0122 -0.2137 -0.0658 6564TIP3 H274316 4.766 7.086 11.481 -0.3898 -1.3086 -0.4222 6565TIP3 OH274317 7.757 0.938 9.026 1.0969 -0.0288 0.2320 6565TIP3 H174318 7.747 1.033 9.015 1.6356 0.2770 1.9818 6565TIP3 H274319 7.751 0.902 8.938 -1.2552 1.4215 -0.2923 6566TIP3 OH274320 2.516 0.180 9.575 0.7133 -0.0566 -0.1635 6566TIP3 H174321 2.509 0.223 9.660 -0.6564 0.4048 -0.4800 6566TIP3 H274322 2.570 0.239 9.522 2.4939 -0.8643 0.6632 6567TIP3 OH274323 0.320 6.832 8.013 0.0796 -0.8110 -0.3060 6567TIP3 H174324 0.391 6.866 7.958 -1.8577 2.7766 -0.9150 6567TIP3 H274325 0.271 6.773 7.955 0.1006 0.1347 -1.3202 6568TIP3 OH274326 1.951 11.511 9.795 -0.4298 -0.1499 0.0507 6568TIP3 H174327 1.890 11.484 9.726 -1.6448 0.0129 1.0288 6568TIP3 H274328 2.018 11.443 9.795 -0.1938 0.0233 -1.5080 6569TIP3 OH274329 4.638 7.098 13.444 0.2551 0.2845 -0.4399 6569TIP3 H174330 4.583 7.176 13.430 -1.0247 -0.5599 -0.2964 6569TIP3 H274331 4.647 7.060 13.356 0.5330 0.3517 -0.4432 6570TIP3 OH274332 6.279 9.826 8.420 -0.0878 1.0746 -0.5859 6570TIP3 H174333 6.290 9.918 8.397 0.0343 0.9779 -0.9199 6570TIP3 H274334 6.186 9.818 8.439 -0.0890 1.2794 -0.5002 6571TIP3 OH274335 6.682 3.265 10.996 -0.2553 -0.1472 -0.0651 6571TIP3 H174336 6.760 3.211 10.983 -0.5153 -0.6255 0.3165 6571TIP3 H274337 6.707 3.327 11.065 -0.1238 -0.1249 -0.1334 6572TIP3 OH274338 10.607 10.723 13.212 -0.7079 0.9785 -0.0415 6572TIP3 H174339 10.562 10.805 13.233 -1.2978 0.7801 -0.5198 6572TIP3 H274340 10.683 10.751 13.161 0.9891 1.5101 2.5805 6573TIP3 OH274341 11.028 3.560 8.989 -0.2586 0.0464 0.1913 6573TIP3 H174342 11.079 3.586 8.912 0.6595 -1.4482 0.2437 6573TIP3 H274343 11.071 3.605 9.062 2.1113 -2.3236 0.4555 6574TIP3 OH274344 1.549 3.653 7.997 0.0452 0.1992 -0.9788 6574TIP3 H174345 1.493 3.624 8.069 0.5948 -2.0552 -1.3897 6574TIP3 H274346 1.632 3.675 8.039 -0.1454 0.4977 -0.7498 6575TIP3 OH274347 9.311 6.852 11.582 -0.3187 -0.2241 0.0347 6575TIP3 H174348 9.231 6.851 11.529 0.0023 1.8191 -0.5706 6575TIP3 H274349 9.380 6.823 11.522 -0.2970 0.0041 -0.0525 6576TIP3 OH274350 1.097 5.705 7.356 0.2304 0.2758 -0.1886 6576TIP3 H174351 1.045 5.748 7.287 -2.0732 -0.8563 0.7321 6576TIP3 H274352 1.165 5.658 7.309 0.4434 1.7831 -1.4704 6577TIP3 OH274353 4.943 5.651 9.749 0.4794 -0.2362 0.1858 6577TIP3 H174354 4.854 5.670 9.777 -0.5806 -0.8470 -2.4418 6577TIP3 H274355 4.967 5.570 9.794 0.1751 0.5007 1.7321 6578TIP3 OH274356 8.782 0.804 10.080 0.2793 0.5981 -0.1122 6578TIP3 H174357 8.776 0.728 10.138 0.6404 1.5177 1.1611 6578TIP3 H274358 8.691 0.822 10.056 0.2557 -0.8539 -1.3122 6579TIP3 OH274359 0.587 6.387 13.998 -0.2901 0.7553 0.8687 6579TIP3 H174360 0.522 6.371 14.067 1.8568 0.2121 2.9118 6579TIP3 H274361 0.553 6.341 13.921 -1.3408 -1.2951 2.4622 6580TIP3 OH274362 6.001 1.209 9.131 -0.8417 0.6063 0.0983 6580TIP3 H174363 6.081 1.258 9.148 0.4076 -1.4934 0.7223 6580TIP3 H274364 5.985 1.221 9.037 1.4087 -0.4976 -0.5064 6581TIP3 OH274365 4.011 10.224 12.420 0.3381 0.6919 0.2209 6581TIP3 H174366 3.987 10.157 12.356 -0.0658 1.3615 -0.3436 6581TIP3 H274367 4.043 10.297 12.368 -0.0478 1.2727 0.7746 6582TIP3 OH274368 11.470 3.266 11.256 0.5824 0.4038 0.6633 6582TIP3 H174369 11.402 3.253 11.190 1.1811 -2.9750 0.5450 6582TIP3 H274370 11.552 3.257 11.208 1.0249 -1.5056 1.6813 6583TIP3 OH274371 9.015 9.121 10.530 -0.1985 1.1348 -0.2236 6583TIP3 H174372 8.944 9.185 10.535 0.6893 2.1508 -0.3034 6583TIP3 H274373 9.023 9.087 10.619 0.6410 2.6351 0.3139 6584TIP3 OH274374 10.042 6.892 8.278 0.0614 0.2597 -0.7686 6584TIP3 H174375 9.992 6.835 8.336 -0.5458 0.5532 -0.9959 6584TIP3 H274376 10.114 6.837 8.247 0.2435 0.0247 0.0606 6585TIP3 OH274377 8.590 8.773 10.689 -0.2012 -0.0299 0.3966 6585TIP3 H174378 8.519 8.796 10.748 -0.9589 0.1945 -0.5799 6585TIP3 H274379 8.621 8.688 10.720 -1.2384 -0.3700 0.5124 6586TIP3 OH274380 7.471 1.708 11.959 -0.1618 -0.6546 0.3079 6586TIP3 H174381 7.450 1.622 11.922 -1.1594 -0.0302 -0.6550 6586TIP3 H274382 7.392 1.760 11.944 0.8026 0.7513 -0.1518 6587TIP3 OH274383 2.661 8.331 12.508 0.1835 -0.1177 0.2456 6587TIP3 H174384 2.685 8.240 12.490 -2.0411 -0.8362 0.5541 6587TIP3 H274385 2.565 8.329 12.515 0.1765 2.0144 1.5426 6588TIP3 OH274386 2.111 4.782 9.694 0.2180 0.0196 0.6182 6588TIP3 H174387 2.035 4.730 9.666 1.4973 -1.3765 -0.4749 6588TIP3 H274388 2.080 4.872 9.693 -1.1433 -0.4088 -0.8610 6589TIP3 OH274389 0.789 5.114 10.198 0.2567 0.1688 -0.8824 6589TIP3 H174390 0.721 5.052 10.225 -0.8784 2.4623 2.0751 6589TIP3 H274391 0.867 5.087 10.248 -0.8057 2.1438 2.1066 6590TIP3 OH274392 11.119 3.489 13.383 -0.2863 -0.1788 -0.0589 6590TIP3 H174393 11.170 3.570 13.382 -1.2867 0.5517 -3.4555 6590TIP3 H274394 11.029 3.517 13.401 -0.4085 -0.7234 0.1870 6591TIP3 OH274395 0.786 1.431 8.770 -0.0148 0.0850 -0.0083 6591TIP3 H174396 0.847 1.367 8.807 0.9756 0.0626 -1.6194 6591TIP3 H274397 0.829 1.463 8.692 -0.1178 3.3398 1.1379 6592TIP3 OH274398 10.078 4.634 14.693 -0.4597 0.5636 -0.1164 6592TIP3 H174399 10.021 4.574 14.646 -0.2792 -0.9420 1.5045 6592TIP3 H274400 10.073 4.606 14.785 2.5902 0.5796 0.1522 6593TIP3 OH274401 4.521 2.640 9.912 0.6071 0.4494 -0.0594 6593TIP3 H174402 4.466 2.701 9.864 -1.2617 -2.6906 -2.2834 6593TIP3 H274403 4.480 2.634 9.999 -1.5445 -0.3767 -1.0534 6594TIP3 OH274404 2.257 6.516 8.833 0.4537 -0.3130 0.0308 6594TIP3 H174405 2.188 6.521 8.768 -0.8330 -1.6609 1.2299 6594TIP3 H274406 2.338 6.510 8.782 -0.2503 1.3352 -1.3975 6595TIP3 OH274407 6.363 8.313 9.794 0.2421 0.6085 0.4757 6595TIP3 H174408 6.269 8.333 9.794 -0.0091 -0.4921 1.2163 6595TIP3 H274409 6.396 8.359 9.871 0.4855 1.6839 -0.2495 6596TIP3 OH274410 0.151 2.942 11.706 -0.1757 -0.0860 0.3629 6596TIP3 H174411 0.060 2.970 11.713 0.1227 0.6583 1.5682 6596TIP3 H274412 0.191 3.003 11.644 -0.6112 -0.7634 -0.6070 6597TIP3 OH274413 1.634 3.981 10.574 -0.3572 0.0473 0.3143 6597TIP3 H174414 1.609 4.068 10.605 -0.6182 -0.7638 2.5676 6597TIP3 H274415 1.563 3.924 10.603 0.4789 -1.1293 0.0999 6598TIP3 OH274416 8.607 10.773 13.373 -0.7464 0.3896 -0.1781 6598TIP3 H174417 8.633 10.747 13.285 -1.1974 0.2966 -0.2897 6598TIP3 H274418 8.572 10.862 13.363 1.1138 1.2252 0.2576 6599TIP3 OH274419 10.801 8.503 13.553 0.3244 0.4080 0.0677 6599TIP3 H174420 10.773 8.461 13.634 -1.1634 -1.2181 -1.2024 6599TIP3 H274421 10.860 8.440 13.512 1.8568 1.6323 0.2916 6600TIP3 OH274422 5.759 1.663 9.211 -0.2911 0.6058 -0.0190 6600TIP3 H174423 5.767 1.758 9.201 -2.6550 1.5080 4.1896 6600TIP3 H274424 5.668 1.644 9.192 -0.6779 -0.1451 2.2097 6601TIP3 OH274425 3.181 9.108 7.994 -0.2445 0.4453 -0.1547 6601TIP3 H174426 3.210 9.113 7.903 2.4467 -0.2334 0.5664 6601TIP3 H274427 3.228 9.179 8.038 -0.4848 -0.0579 0.9502 6602TIP3 OH274428 7.459 9.609 10.609 -0.0057 -0.0431 0.6535 6602TIP3 H174429 7.548 9.590 10.577 -0.9442 -2.0826 -1.0024 6602TIP3 H274430 7.404 9.543 10.566 -2.6566 2.4546 -0.0814 6603TIP3 OH274431 7.279 7.656 12.364 0.0692 0.5842 -0.2799 6603TIP3 H174432 7.314 7.679 12.450 0.7153 2.5763 -1.0347 6603TIP3 H274433 7.231 7.734 12.335 -1.4758 -0.6025 -1.0880 6604TIP3 OH274434 1.882 2.053 13.488 -0.1104 0.4608 -0.4098 6604TIP3 H174435 1.796 2.021 13.514 -1.3510 2.7306 -1.4777 6604TIP3 H274436 1.919 1.981 13.437 -1.5381 -0.4084 -0.2696 6605TIP3 OH274437 5.250 10.858 9.487 0.1901 0.0892 0.2119 6605TIP3 H174438 5.315 10.889 9.423 -0.1286 0.0019 -0.1625 6605TIP3 H274439 5.301 10.833 9.563 0.6424 -0.4138 -0.2487 6606TIP3 OH274440 11.409 0.010 12.299 -0.2873 0.3061 -0.3042 6606TIP3 H174441 11.461 0.029 12.376 0.1159 1.5940 -0.8607 6606TIP3 H274442 11.447 0.065 12.230 -1.4261 0.1414 -1.1005 6607TIP3 OH274443 9.327 8.546 9.371 0.0615 -0.1767 -0.1349 6607TIP3 H174444 9.256 8.603 9.400 -1.4569 -1.8434 -0.3576 6607TIP3 H274445 9.376 8.526 9.450 -0.2658 0.2810 0.1887 6608TIP3 OH274446 2.753 1.755 11.514 -0.1954 -0.2960 0.4308 6608TIP3 H174447 2.799 1.676 11.540 -0.1219 0.1934 1.8811 6608TIP3 H274448 2.793 1.780 11.430 1.5640 -0.3881 1.1979 6609TIP3 OH274449 7.026 11.106 11.511 -0.1319 -0.6225 -0.1013 6609TIP3 H174450 7.037 11.137 11.421 1.6610 -0.0742 0.2666 6609TIP3 H274451 7.066 11.019 11.511 -0.1255 -0.6189 0.1684 6610TIP3 OH274452 8.891 9.775 14.069 0.7592 -0.0180 -0.9428 6610TIP3 H174453 8.874 9.867 14.092 -0.9334 -0.4527 -0.2867 6610TIP3 H274454 8.839 9.761 13.989 2.4413 0.0505 -2.0963 6611TIP3 OH274455 0.828 11.506 13.281 -0.2657 -0.3371 -0.5945 6611TIP3 H174456 0.835 11.571 13.350 -2.6469 -2.3291 1.7386 6611TIP3 H274457 0.762 11.541 13.222 -2.2797 -0.9761 1.1849 6612TIP3 OH274458 1.881 5.250 9.191 -0.3744 -0.6528 -0.5343 6612TIP3 H174459 1.976 5.248 9.188 -0.3518 -1.1765 0.3136 6612TIP3 H274460 1.860 5.306 9.266 -0.7653 0.6709 -1.5765 6613TIP3 OH274461 6.509 3.112 10.864 0.0007 0.6744 -0.1889 6613TIP3 H174462 6.579 3.173 10.887 2.1457 -1.0981 -1.5859 6613TIP3 H274463 6.531 3.083 10.775 -1.4351 -1.4211 0.0727 6614TIP3 OH274464 6.876 4.636 9.702 0.0811 0.5774 0.1331 6614TIP3 H174465 6.958 4.604 9.740 0.2825 -0.4158 -1.0986 6614TIP3 H274466 6.890 4.632 9.607 -1.8971 -0.9813 -0.1420 6615TIP3 OH274467 8.571 6.955 12.091 -0.2737 -0.1156 0.0509 6615TIP3 H174468 8.598 6.917 12.175 -1.3411 0.1497 0.5265 6615TIP3 H274469 8.561 7.049 12.109 0.7024 0.1484 -0.6959 6616TIP3 OH274470 9.521 6.060 10.915 0.2006 -0.1227 -0.2797 6616TIP3 H174471 9.570 6.140 10.936 0.0948 -0.3937 1.1273 6616TIP3 H274472 9.582 6.007 10.864 1.6776 -0.7093 1.9276 6617TIP3 OH274473 2.942 3.577 10.121 -0.4065 -0.5913 1.1856 6617TIP3 H174474 2.996 3.516 10.173 0.9354 -1.0402 -0.6312 6617TIP3 H274475 2.970 3.664 10.149 0.6592 -0.8280 0.8991 6618TIP3 OH274476 3.857 2.114 12.652 -0.5281 0.2866 -0.3030 6618TIP3 H174477 3.830 2.065 12.575 1.6181 0.2341 -1.1042 6618TIP3 H274478 3.882 2.200 12.618 0.2389 0.3348 0.3479 6619TIP3 OH274479 2.157 3.222 10.619 0.6429 0.4400 -0.3472 6619TIP3 H174480 2.218 3.148 10.616 0.1203 0.0332 -1.6365 6619TIP3 H274481 2.201 3.287 10.674 2.8267 0.6389 -2.1806 6620TIP3 OH274482 3.592 10.952 13.258 -0.0119 0.0032 0.3419 6620TIP3 H174483 3.660 10.957 13.191 0.0017 0.4526 0.3870 6620TIP3 H274484 3.511 10.975 13.212 -0.0781 -0.1619 0.3729 6621TIP3 OH274485 10.409 2.791 14.930 -0.0642 -0.0035 0.2236 6621TIP3 H174486 10.326 2.775 14.974 0.4882 -0.6476 1.0741 6621TIP3 H274487 10.420 2.886 14.933 -0.9355 0.1171 -0.2224 6622TIP3 OH274488 9.435 1.970 9.889 -0.1668 -0.0360 0.0023 6622TIP3 H174489 9.394 1.904 9.945 -0.9494 0.4254 0.0020 6622TIP3 H274490 9.390 2.051 9.912 1.0367 0.5746 0.2727 6623TIP3 OH274491 11.221 9.078 8.751 0.1210 -0.0613 0.3889 6623TIP3 H174492 11.311 9.067 8.722 0.7181 0.6882 1.8288 6623TIP3 H274493 11.194 8.991 8.780 0.4841 -0.2244 0.2373 6624TIP3 OH274494 7.176 10.526 13.382 0.4438 -0.0575 0.0401 6624TIP3 H174495 7.087 10.508 13.352 -0.2128 0.6269 1.4837 6624TIP3 H274496 7.218 10.570 13.308 1.1880 -4.5047 -2.5260 6625TIP3 OH274497 6.904 3.111 14.203 0.0067 -0.6488 -0.2404 6625TIP3 H174498 6.809 3.106 14.189 -0.3089 2.5709 -0.0408 6625TIP3 H274499 6.942 3.062 14.130 -1.7644 -2.1052 -0.2537 6626TIP3 OH274500 8.192 9.094 7.652 -0.2416 0.9940 0.4224 6626TIP3 H174501 8.276 9.072 7.693 -0.4134 1.0562 0.8200 6626TIP3 H274502 8.185 9.036 7.577 0.7383 1.8414 -0.3525 6627TIP3 OH274503 2.203 0.798 9.382 -0.1386 -0.1202 0.4384 6627TIP3 H174504 2.128 0.826 9.434 -0.2773 -1.8668 1.2676 6627TIP3 H274505 2.186 0.705 9.364 1.0686 -0.1446 -0.6984 6628TIP3 OH274506 10.346 4.919 11.507 -0.0640 0.2164 -0.1089 6628TIP3 H174507 10.251 4.922 11.522 -0.0516 0.6683 -0.0959 6628TIP3 H274508 10.384 4.948 11.590 0.0760 0.3026 -0.2036 6629TIP3 OH274509 11.354 7.702 9.733 0.0859 0.1571 -0.0919 6629TIP3 H174510 11.374 7.725 9.642 2.2465 -2.6707 -0.4808 6629TIP3 H274511 11.290 7.632 9.727 1.8479 -1.5797 0.3478 6630TIP3 OH274512 1.799 8.553 10.883 0.4410 -0.4460 -0.6844 6630TIP3 H174513 1.812 8.477 10.827 0.0819 -1.5465 0.6653 6630TIP3 H274514 1.709 8.546 10.914 0.4837 0.3857 -0.3315 6631TIP3 OH274515 9.307 2.848 10.776 0.1643 0.1193 -0.3147 6631TIP3 H174516 9.269 2.915 10.719 1.5775 -0.5283 -2.1016 6631TIP3 H274517 9.340 2.781 10.717 4.1143 0.6352 1.0393 6632TIP3 OH274518 2.855 10.964 13.483 0.2214 0.1653 -0.1153 6632TIP3 H174519 2.901 11.016 13.549 0.5502 0.9610 -0.9487 6632TIP3 H274520 2.917 10.896 13.459 1.0565 1.3099 -1.3263 6633TIP3 OH274521 9.656 0.429 9.351 -0.1044 0.4607 -0.2202 6633TIP3 H174522 9.617 0.516 9.361 0.6340 1.0611 -2.0965 6633TIP3 H274523 9.596 0.370 9.397 -0.7581 1.9064 0.8575 6634TIP3 OH274524 10.314 6.568 11.190 0.2681 -0.5597 0.4093 6634TIP3 H174525 10.287 6.491 11.241 2.4852 -1.6855 0.0027 6634TIP3 H274526 10.398 6.543 11.152 0.8518 1.9275 -0.1042 6635TIP3 OH274527 4.255 3.119 7.843 0.1084 0.4137 0.3523 6635TIP3 H174528 4.342 3.145 7.873 -0.1277 2.9596 -0.8853 6635TIP3 H274529 4.272 3.059 7.770 0.8707 1.1211 -0.0696 6636TIP3 OH274530 3.596 7.670 9.462 0.2228 -0.3054 0.4025 6636TIP3 H174531 3.567 7.585 9.428 0.0039 0.3462 -1.1222 6636TIP3 H274532 3.538 7.686 9.537 -1.3455 -0.4397 -0.7186 6637TIP3 OH274533 2.976 4.738 9.516 -0.1611 -0.4006 0.7023 6637TIP3 H174534 2.967 4.688 9.596 0.4604 0.5649 1.3982 6637TIP3 H274535 2.887 4.767 9.495 -0.5260 -1.7307 0.2979 6638TIP3 OH274536 11.216 8.597 8.955 -0.3865 0.0801 -0.1611 6638TIP3 H174537 11.210 8.644 8.872 0.6466 -0.1178 -0.3625 6638TIP3 H274538 11.268 8.655 9.011 0.9044 -0.7948 -0.4168 6639TIP3 OH274539 4.803 5.290 13.210 0.6295 0.1037 0.2053 6639TIP3 H174540 4.756 5.372 13.193 2.8162 1.3683 -0.1268 6639TIP3 H274541 4.813 5.250 13.123 -1.7177 -1.3431 0.5212 6640TIP3 OH274542 6.089 0.891 14.117 0.2574 0.1969 -0.4502 6640TIP3 H174543 6.092 0.963 14.054 0.8868 1.1746 0.6739 6640TIP3 H274544 6.116 0.929 14.200 -1.8644 -0.7537 0.7596 6641TIP3 OH274545 5.237 4.241 12.327 0.1754 0.1797 -0.0860 6641TIP3 H174546 5.149 4.241 12.364 0.3125 0.1756 0.2386 6641TIP3 H274547 5.274 4.155 12.349 -0.3901 -0.5339 -1.7871 6642TIP3 OH274548 11.085 3.292 11.476 -0.7432 -0.8072 0.7412 6642TIP3 H174549 11.001 3.259 11.509 -0.2364 -1.0556 1.8391 6642TIP3 H274550 11.114 3.354 11.544 -0.5375 0.0921 -0.1412 6643TIP3 OH274551 2.445 6.370 9.345 0.4034 0.3178 -0.2897 6643TIP3 H174552 2.503 6.427 9.396 -1.1445 -0.3908 2.4599 6643TIP3 H274553 2.414 6.426 9.274 3.0793 1.2062 -0.8638 6644TIP3 OH274554 1.751 2.075 13.109 0.4850 -0.1177 -0.3581 6644TIP3 H174555 1.837 2.115 13.098 0.5942 0.4027 1.9045 6644TIP3 H274556 1.755 1.993 13.060 1.4121 1.0118 -2.2893 6645TIP3 OH274557 4.464 7.837 13.566 0.4827 -0.2045 -0.1881 6645TIP3 H174558 4.378 7.878 13.561 0.0716 -0.6968 1.7621 6645TIP3 H274559 4.526 7.910 13.573 -0.0897 0.1653 1.5292 6646TIP3 OH274560 2.920 7.000 10.027 0.1336 0.3556 -0.3646 6646TIP3 H174561 2.919 7.076 10.085 1.6448 0.2399 -0.1470 6646TIP3 H274562 2.886 6.928 10.080 -0.5873 0.7211 -0.3298 6647TIP3 OH274563 7.389 10.508 8.316 0.0507 -0.2881 -0.6048 6647TIP3 H174564 7.455 10.539 8.378 0.3650 -0.5854 -0.7939 6647TIP3 H274565 7.313 10.564 8.334 0.4032 0.1693 -0.5029 6648TIP3 OH274566 5.316 8.926 11.415 0.2069 -0.3921 -0.0526 6648TIP3 H174567 5.309 8.933 11.320 0.6939 -1.5901 -0.1851 6648TIP3 H274568 5.398 8.971 11.437 -0.1823 0.3676 -0.1299 6649TIP3 OH274569 0.909 3.723 8.343 -0.3244 -0.8917 -0.3843 6649TIP3 H174570 0.847 3.774 8.291 -0.9939 -0.7354 0.5294 6649TIP3 H274571 0.945 3.785 8.406 1.2066 -0.8506 -1.2508 6650TIP3 OH274572 2.308 0.456 11.119 0.4202 0.2113 -0.1849 6650TIP3 H174573 2.250 0.397 11.071 -0.0208 -0.9217 1.6367 6650TIP3 H274574 2.267 0.542 11.111 0.0639 -0.0414 -1.3219 6651TIP3 OH274575 2.480 10.996 14.282 0.1907 0.4601 0.0985 6651TIP3 H174576 2.455 11.084 14.311 1.1133 0.6248 0.4252 6651TIP3 H274577 2.530 10.961 14.356 -0.7808 -0.6214 0.2661 6652TIP3 OH274578 1.258 1.030 9.367 -0.1224 0.4789 -0.0741 6652TIP3 H174579 1.255 1.043 9.462 0.7354 -0.4987 0.1087 6652TIP3 H274580 1.348 1.000 9.350 -0.4056 0.1853 -1.1291 6653TIP3 OH274581 1.457 8.316 12.584 -0.1975 -0.4668 0.1473 6653TIP3 H174582 1.542 8.335 12.546 -0.0490 -1.3408 0.0161 6653TIP3 H274583 1.405 8.395 12.568 0.9834 0.6395 1.4692 6654TIP3 OH274584 1.822 11.176 10.255 -0.4090 0.0012 0.0063 6654TIP3 H174585 1.796 11.204 10.167 2.0746 2.3381 -0.1268 6654TIP3 H274586 1.906 11.132 10.242 -0.8916 -1.3332 1.0823 6655TIP3 OH274587 7.065 6.799 11.063 0.1803 -0.3365 0.0284 6655TIP3 H174588 7.025 6.814 10.977 -0.1043 -1.4159 -0.0311 6655TIP3 H274589 7.156 6.826 11.052 -0.2081 1.0020 -0.1643 6656TIP3 OH274590 9.345 8.111 11.019 0.1622 0.4531 0.6661 6656TIP3 H174591 9.258 8.075 11.000 1.0327 -1.6959 0.6068 6656TIP3 H274592 9.381 8.055 11.087 1.5528 1.2898 0.6686 6657TIP3 OH274593 10.684 4.265 14.412 -0.0475 0.0039 0.0138 6657TIP3 H174594 10.623 4.332 14.443 -1.0612 -1.1534 0.6099 6657TIP3 H274595 10.628 4.199 14.370 0.9140 -0.5132 -0.4941 6658TIP3 OH274596 0.440 6.130 9.828 0.0372 -0.1933 -0.0625 6658TIP3 H174597 0.471 6.158 9.742 -1.0990 -0.2336 -0.4919 6658TIP3 H274598 0.410 6.040 9.815 -1.3423 0.2245 0.0591 6659TIP3 OH274599 9.986 4.524 10.448 -0.2004 -0.2354 -0.6981 6659TIP3 H174600 9.913 4.482 10.403 -0.8770 -0.7030 0.7629 6659TIP3 H274601 9.954 4.612 10.468 -0.2977 -0.3714 -0.2416 6660TIP3 OH274602 6.828 0.584 13.999 0.1250 0.1542 0.4942 6660TIP3 H174603 6.813 0.593 14.093 0.0512 0.4878 0.4517 6660TIP3 H274604 6.859 0.670 13.971 1.1851 -0.2379 0.4035 6661TIP3 OH274605 10.630 9.171 7.964 -1.0363 -0.1048 -0.0724 6661TIP3 H174606 10.714 9.211 7.984 0.5569 -2.6343 -1.2582 6661TIP3 H274607 10.593 9.225 7.894 0.4411 0.0021 -0.7888 6662TIP3 OH274608 9.424 3.359 14.951 -0.5837 -0.2081 -0.2465 6662TIP3 H174609 9.519 3.358 14.939 -0.6745 -1.0756 -1.0437 6662TIP3 H274610 9.411 3.397 15.038 0.5742 -1.5327 0.5591 6663TIP3 OH274611 2.238 5.600 12.083 0.4538 0.1749 -0.0645 6663TIP3 H174612 2.322 5.592 12.128 0.4399 1.2054 0.1693 6663TIP3 H274613 2.250 5.554 12.000 1.7117 1.5156 -0.6600 6664TIP3 OH274614 0.873 8.581 7.896 -0.2558 -0.5733 -0.3393 6664TIP3 H174615 0.880 8.538 7.981 0.5046 1.0156 0.4411 6664TIP3 H274616 0.827 8.664 7.914 -1.8697 -1.0684 -1.8263 6665TIP3 OH274617 11.319 2.623 9.730 -0.3164 -0.5198 0.0458 6665TIP3 H174618 11.332 2.715 9.711 0.8161 -0.4862 0.8753 6665TIP3 H274619 11.347 2.577 9.651 -2.5552 -0.1290 -1.0592 6666TIP3 OH274620 11.198 4.069 10.514 0.7947 0.4204 0.7133 6666TIP3 H174621 11.138 4.094 10.584 -0.7736 0.6033 -0.6396 6666TIP3 H274622 11.277 4.122 10.530 -0.6458 2.7245 0.6524 6667TIP3 OH274623 2.812 0.810 14.317 -0.3952 0.1143 -0.1393 6667TIP3 H174624 2.797 0.862 14.397 -0.7612 1.1969 -0.8885 6667TIP3 H274625 2.893 0.763 14.334 -1.1252 -0.6844 1.3863 6668TIP3 OH274626 1.925 1.789 14.353 -0.1768 -0.1988 -0.0030 6668TIP3 H174627 1.882 1.703 14.346 -2.0006 0.7509 -1.3529 6668TIP3 H274628 1.862 1.850 14.315 1.2446 1.7063 0.5677 6669TIP3 OH274629 11.453 2.721 12.566 -0.2030 0.2024 -0.3250 6669TIP3 H174630 11.433 2.798 12.620 2.8036 0.4022 0.6993 6669TIP3 H274631 11.463 2.756 12.478 -0.4889 0.7161 -0.1549 6670TIP3 OH274632 3.474 0.680 7.823 -0.4478 -0.1717 0.6843 6670TIP3 H174633 3.461 0.674 7.918 -1.1607 -2.1735 0.5065 6670TIP3 H274634 3.385 0.680 7.787 -0.2010 -2.3233 -0.0684 6671TIP3 OH274635 3.250 6.401 8.247 -0.6769 0.2401 -0.1070 6671TIP3 H174636 3.301 6.480 8.267 -0.4257 -0.1084 0.6640 6671TIP3 H274637 3.172 6.434 8.203 0.1267 0.7985 -1.1477 6672TIP3 OH274638 10.818 7.712 8.897 -0.5652 0.0679 -0.1715 6672TIP3 H174639 10.897 7.725 8.845 -0.6831 1.1394 -0.0967 6672TIP3 H274640 10.820 7.781 8.963 -1.6501 0.2361 -0.2819 6673TIP3 OH274641 9.161 5.493 8.882 0.1698 -0.3773 -0.3526 6673TIP3 H174642 9.105 5.514 8.807 -1.2424 0.5387 0.9209 6673TIP3 H274643 9.224 5.565 8.885 -0.8299 0.5042 0.3149 6674TIP3 OH274644 0.195 8.335 10.848 -0.7076 0.1631 0.1710 6674TIP3 H174645 0.119 8.391 10.832 -0.8995 0.0667 0.7036 6674TIP3 H274646 0.228 8.363 10.934 0.6455 1.0717 -0.6034 6675TIP3 OH274647 6.149 8.366 12.139 0.0414 -0.2490 -0.4244 6675TIP3 H174648 6.210 8.425 12.094 1.4708 0.0377 1.7245 6675TIP3 H274649 6.075 8.421 12.162 0.5924 0.3116 0.0436 6676TIP3 OH274650 2.809 3.127 8.134 -1.1127 -0.2778 0.6888 6676TIP3 H174651 2.820 3.108 8.040 0.1918 0.2946 0.7076 6676TIP3 H274652 2.865 3.203 8.150 -1.2014 -0.4645 1.9714 6677TIP3 OH274653 5.269 10.975 15.054 -0.1006 0.0909 -0.0491 6677TIP3 H174654 5.298 10.893 15.014 1.5097 1.1161 -1.1244 6677TIP3 H274655 5.192 10.951 15.104 -0.3260 -1.8791 -1.2075 6678TIP3 OH274656 6.732 6.946 13.173 0.1212 0.2698 0.2638 6678TIP3 H174657 6.690 7.004 13.236 0.7254 0.1851 0.7571 6678TIP3 H274658 6.661 6.916 13.116 -0.2264 1.3774 0.0890 6679TIP3 OH274659 5.585 4.889 14.954 0.1289 -0.2239 0.2430 6679TIP3 H174660 5.602 4.846 15.038 0.6761 -0.2382 0.1270 6679TIP3 H274661 5.656 4.860 14.897 -0.5603 -0.6940 -0.4121 6680TIP3 OH274662 9.218 4.286 13.845 0.4541 0.0136 -0.0975 6680TIP3 H174663 9.274 4.287 13.923 -1.7943 -0.0500 1.5946 6680TIP3 H274664 9.213 4.379 13.819 -0.4850 0.3246 1.1337 6681TIP3 OH274665 8.556 8.470 15.388 0.1063 0.1370 0.6177 6681TIP3 H174666 8.573 8.382 15.422 0.1505 -0.2996 -0.4822 6681TIP3 H274667 8.637 8.518 15.402 0.9363 -0.7232 -0.9129 6682TIP3 OH274668 10.161 2.270 10.293 0.4056 -0.1145 0.1717 6682TIP3 H174669 10.111 2.327 10.234 0.0257 1.1465 1.6515 6682TIP3 H274670 10.241 2.320 10.311 0.5372 -0.5090 0.6886 6683TIP3 OH274671 1.834 1.021 7.882 -0.1294 0.7191 0.1256 6683TIP3 H174672 1.777 0.952 7.918 1.6790 -0.3257 1.1691 6683TIP3 H274673 1.781 1.063 7.815 -1.2615 -1.8376 -0.7297 6684TIP3 OH274674 0.821 10.781 9.219 -0.5761 0.1294 0.8290 6684TIP3 H174675 0.774 10.859 9.190 0.0159 -0.3434 -1.6797 6684TIP3 H274676 0.901 10.781 9.167 0.6227 -0.8716 2.5714 6685TIP3 OH274677 1.267 4.070 9.979 -0.1235 -0.9062 0.0321 6685TIP3 H174678 1.243 4.162 9.991 0.7567 -0.5195 -0.9699 6685TIP3 H274679 1.298 4.042 10.065 1.4403 0.3283 -0.0645 6686TIP3 OH274680 1.198 1.725 8.721 -0.0478 0.0860 0.1724 6686TIP3 H174681 1.205 1.738 8.816 -2.2915 0.6048 0.3152 6686TIP3 H274682 1.158 1.638 8.712 -0.3509 0.2705 -0.2864 6687TIP3 OH274683 10.509 7.387 13.404 0.3671 -0.0812 0.2667 6687TIP3 H174684 10.538 7.327 13.473 1.0624 -0.4979 -0.3707 6687TIP3 H274685 10.442 7.441 13.446 -0.2406 -1.2619 0.8696 6688TIP3 OH274686 7.530 8.897 12.614 0.5426 -0.2255 0.5456 6688TIP3 H174687 7.455 8.948 12.584 1.3803 0.8454 0.2184 6688TIP3 H274688 7.537 8.916 12.707 -0.5120 -1.5614 0.9394 6689TIP3 OH274689 8.434 5.750 9.169 0.0106 -0.5812 -0.1943 6689TIP3 H174690 8.467 5.787 9.251 0.6699 -0.3785 -0.5393 6689TIP3 H274691 8.355 5.800 9.150 0.7923 0.5491 -0.5587 6690TIP3 OH274692 6.305 1.804 9.182 -0.3832 0.1937 -0.2227 6690TIP3 H174693 6.273 1.763 9.102 0.6521 0.1865 -0.6474 6690TIP3 H274694 6.382 1.752 9.206 -1.4585 -0.6746 1.5484 6691TIP3 OH274695 2.969 9.799 10.113 -0.3499 0.5809 -0.3608 6691TIP3 H174696 2.884 9.832 10.084 -0.3482 0.8696 -0.0522 6691TIP3 H274697 2.951 9.755 10.196 0.0517 2.2518 0.6825 6692TIP3 OH274698 4.150 5.940 8.472 0.1775 0.0910 0.1158 6692TIP3 H174699 4.146 5.961 8.379 -1.2408 -0.9187 -0.0827 6692TIP3 H274700 4.222 5.994 8.505 0.4992 0.7180 -1.4840 6693TIP3 OH274701 4.894 3.707 8.981 0.2438 -0.3958 -0.4083 6693TIP3 H174702 4.980 3.667 8.971 -0.1322 -0.9278 -1.6864 6693TIP3 H274703 4.838 3.661 8.919 -0.5845 1.0412 -0.7942 6694TIP3 OH274704 0.419 5.220 11.219 0.1492 -0.5715 0.3085 6694TIP3 H174705 0.492 5.253 11.166 -0.5066 0.2236 -0.1274 6694TIP3 H274706 0.426 5.125 11.212 0.2899 -0.4886 -0.9202 6695TIP3 OH274707 5.104 0.143 7.026 0.3992 -0.3708 0.1655 6695TIP3 H174708 5.178 0.194 6.991 1.1575 0.1813 2.3936 6695TIP3 H274709 5.121 0.053 6.998 1.5055 -0.1133 -0.0522 6696TIP3 OH274710 1.178 5.746 10.855 -0.1196 -0.0634 -0.1869 6696TIP3 H174711 1.182 5.839 10.878 -0.1453 -0.1920 0.3532 6696TIP3 H274712 1.254 5.733 10.798 1.6784 -0.3495 2.1466 6697TIP3 OH274713 2.858 3.551 13.604 0.5915 -0.3728 0.3327 6697TIP3 H174714 2.823 3.597 13.680 -0.8107 -0.7368 -0.0645 6697TIP3 H274715 2.938 3.509 13.636 1.2318 1.3107 1.0070 6698TIP3 OH274716 1.527 7.113 13.948 -0.1396 -0.1416 -0.2194 6698TIP3 H174717 1.449 7.082 13.901 -0.0665 -1.7480 0.6627 6698TIP3 H274718 1.598 7.101 13.885 -0.7013 2.7225 -1.5938 6699TIP3 OH274719 6.462 4.882 9.234 0.1597 -0.3653 -0.2623 6699TIP3 H174720 6.423 4.818 9.292 0.6465 -0.1817 0.2786 6699TIP3 H274721 6.528 4.833 9.184 -1.5328 -0.9500 -2.0474 6700TIP3 OH274722 5.059 10.167 12.873 -0.3946 0.4451 0.4140 6700TIP3 H174723 5.154 10.180 12.862 -0.0439 -3.0915 -2.3807 6700TIP3 H274724 5.021 10.207 12.795 -0.5114 -2.8578 -1.3760 6701TIP3 OH274725 4.355 6.548 9.523 -0.5060 0.6482 -0.2562 6701TIP3 H174726 4.324 6.496 9.598 0.9622 0.9261 0.5812 6701TIP3 H274727 4.437 6.506 9.497 2.3417 4.0277 2.2931 6702TIP3 OH274728 11.539 2.929 14.573 -0.1775 -0.5482 0.4266 6702TIP3 H174729 11.615 2.968 14.531 0.1086 0.2596 1.6677 6702TIP3 H274730 11.474 2.922 14.503 0.6569 -0.2380 -0.3897 6703TIP3 OH274731 4.309 8.340 8.070 0.3150 0.0522 -0.4444 6703TIP3 H174732 4.238 8.277 8.087 -0.7848 1.5806 0.9354 6703TIP3 H274733 4.383 8.307 8.120 -0.1317 -0.3375 -0.0239 6704TIP3 OH274734 9.302 9.845 12.139 0.6309 -0.0290 0.7402 6704TIP3 H174735 9.260 9.929 12.121 -1.7614 -0.7703 2.3488 6704TIP3 H274736 9.257 9.783 12.082 0.9577 -0.5386 1.0320 6705TIP3 OH274737 0.140 2.408 11.625 0.2681 -0.2591 0.3549 6705TIP3 H174738 0.151 2.499 11.650 -0.4190 -0.6659 2.2459 6705TIP3 H274739 0.136 2.410 11.529 2.7129 1.4032 0.1919 6706TIP3 OH274740 6.677 5.946 10.224 -0.1932 -0.5677 0.0515 6706TIP3 H174741 6.632 5.920 10.305 2.6635 -0.8559 1.6881 6706TIP3 H274742 6.683 6.041 10.230 0.6169 -0.6378 0.5838 6707TIP3 OH274743 0.654 3.631 7.282 -0.1773 0.0154 -0.5768 6707TIP3 H174744 0.737 3.588 7.263 0.2183 1.0584 -1.2634 6707TIP3 H274745 0.606 3.629 7.199 -0.3725 0.4188 -0.4754 6708TIP3 OH274746 5.888 0.400 8.743 0.0003 -0.3532 -0.5172 6708TIP3 H174747 5.860 0.310 8.726 -0.6153 -0.2876 0.0870 6708TIP3 H274748 5.983 0.394 8.754 -0.1785 -1.1681 0.8696 6709TIP3 OH274749 0.977 11.488 13.720 0.1520 0.2069 0.1741 6709TIP3 H174750 1.014 11.443 13.796 -0.0587 1.9568 1.3832 6709TIP3 H274751 0.909 11.429 13.687 0.4591 -0.7211 1.1605 6710TIP3 OH274752 9.272 7.211 14.332 0.2298 0.3185 0.7737 6710TIP3 H174753 9.298 7.124 14.361 3.1660 0.8021 -0.0311 6710TIP3 H274754 9.308 7.270 14.397 -1.4586 1.0035 1.1419 6711TIP3 OH274755 0.782 7.871 8.375 0.6653 -0.0740 0.1708 6711TIP3 H174756 0.826 7.787 8.361 -1.1403 -1.0313 -0.1576 6711TIP3 H274757 0.823 7.908 8.453 1.4047 -1.3335 0.3969 6712TIP3 OH274758 1.589 5.927 9.647 -0.0245 0.0239 0.3795 6712TIP3 H174759 1.652 5.859 9.623 0.2481 1.0216 -2.0076 6712TIP3 H274760 1.506 5.897 9.611 -0.8520 -0.9199 2.8646 6713TIP3 OH274761 1.263 1.440 12.153 0.3848 -0.1398 0.2457 6713TIP3 H174762 1.332 1.495 12.190 -0.8546 1.4458 0.2777 6713TIP3 H274763 1.258 1.365 12.212 0.2248 1.0694 1.8094 6714TIP3 OH274764 2.263 2.861 13.686 -0.1292 0.4784 -0.0215 6714TIP3 H174765 2.215 2.816 13.756 -0.7876 1.7545 0.3865 6714TIP3 H274766 2.197 2.877 13.619 -0.1115 1.5495 0.2014 6715TIP3 OH274767 3.818 9.592 11.295 0.5474 -0.1485 0.1049 6715TIP3 H174768 3.900 9.582 11.344 2.3633 -0.0288 -2.7121 6715TIP3 H274769 3.807 9.509 11.248 -0.5419 0.1485 -0.2015 6716TIP3 OH274770 4.846 0.174 8.398 0.1716 -0.0013 -0.1492 6716TIP3 H174771 4.841 0.178 8.493 -1.1930 0.0357 -0.1953 6716TIP3 H274772 4.781 0.238 8.368 0.1118 -0.4863 -1.0969 6717TIP3 OH274773 9.721 6.676 14.702 -0.0774 0.1004 1.1251 6717TIP3 H174774 9.749 6.640 14.786 0.8073 0.9530 1.2049 6717TIP3 H274775 9.789 6.650 14.640 -0.6118 -0.3333 0.7071 6718TIP3 OH274776 0.341 5.784 11.748 -0.4394 0.4872 0.3415 6718TIP3 H174777 0.315 5.807 11.659 0.7376 -1.9840 -0.7483 6718TIP3 H274778 0.302 5.697 11.762 -1.7684 1.3887 2.8217 6719TIP3 OH274779 0.576 3.329 8.837 0.3342 -0.4490 0.5471 6719TIP3 H174780 0.484 3.330 8.812 0.2902 -0.4664 0.7119 6719TIP3 H274781 0.599 3.236 8.840 0.4141 -0.4382 0.2936 6720TIP3 OH274782 0.021 3.732 12.360 -0.3073 0.0423 0.0079 6720TIP3 H174783 0.025 3.749 12.454 -1.8857 -0.0859 0.1300 6720TIP3 H274784 0.074 3.802 12.321 0.6172 -0.0788 0.9865 6721TIP3 OH274785 8.468 9.947 10.433 0.4852 -0.5924 0.6395 6721TIP3 H174786 8.393 9.910 10.385 0.6832 0.0727 -0.2030 6721TIP3 H274787 8.518 9.994 10.366 -0.0195 1.6439 1.7584 6722TIP3 OH274788 6.611 4.972 9.545 -0.1184 -0.2106 -0.6636 6722TIP3 H174789 6.646 5.061 9.541 2.0031 -0.9609 -0.2517 6722TIP3 H274790 6.652 4.934 9.623 -0.0292 -1.9217 -1.5046 6723TIP3 OH274791 6.141 8.421 8.536 -0.0026 0.8693 0.0544 6723TIP3 H174792 6.115 8.355 8.471 -0.9955 1.9078 -0.6297 6723TIP3 H274793 6.236 8.430 8.524 0.2733 -0.8827 0.6057 6724TIP3 OH274794 9.547 10.630 8.700 -0.2521 0.2065 0.2839 6724TIP3 H174795 9.566 10.634 8.606 -1.1647 0.4685 0.0972 6724TIP3 H274796 9.515 10.717 8.722 0.8699 0.4375 1.0578 6725TIP3 OH274797 8.292 6.685 8.500 0.0751 -0.0056 0.1015 6725TIP3 H174798 8.350 6.660 8.572 -0.5639 1.5952 1.2282 6725TIP3 H274799 8.247 6.763 8.532 -0.6905 0.3821 -1.8095 6726TIP3 OH274800 2.071 2.841 15.008 0.8464 -0.1231 0.1520 6726TIP3 H174801 2.119 2.759 15.001 0.5067 -0.3124 0.0519 6726TIP3 H274802 2.118 2.902 14.950 1.0430 -0.2710 0.1577 6727TIP3 OH274803 9.459 9.200 7.990 0.3450 0.3026 -0.3545 6727TIP3 H174804 9.393 9.198 8.059 0.2629 1.2524 -0.3928 6727TIP3 H274805 9.426 9.139 7.924 0.2853 -0.3970 0.3070 6728TIP3 OH274806 4.081 1.761 10.476 -0.0588 0.0154 -0.0826 6728TIP3 H174807 4.171 1.742 10.500 0.4616 2.4825 0.2133 6728TIP3 H274808 4.028 1.727 10.548 0.4623 -2.4216 -0.7565 6729TIP3 OH274809 4.688 4.776 10.841 -0.2839 -0.6428 0.2962 6729TIP3 H174810 4.644 4.857 10.868 -1.1834 -1.4625 1.3960 6729TIP3 H274811 4.639 4.706 10.885 0.4592 -1.7979 -0.6372 6730TIP3 OH274812 9.339 8.980 10.649 -0.1327 0.7288 -0.7806 6730TIP3 H174813 9.293 9.017 10.573 -1.3197 -1.1543 -1.0254 6730TIP3 H274814 9.271 8.966 10.714 0.5694 0.5103 -0.0862 6731TIP3 OH274815 6.740 1.128 12.526 0.4116 0.5988 -0.0714 6731TIP3 H174816 6.652 1.111 12.562 1.1897 -1.2046 1.1627 6731TIP3 H274817 6.739 1.220 12.502 -1.4422 0.9309 1.0610 6732TIP3 OH274818 7.829 1.755 13.069 -0.2645 0.3605 -0.2623 6732TIP3 H174819 7.787 1.749 13.154 0.8111 1.3834 0.3658 6732TIP3 H274820 7.809 1.843 13.038 1.3992 0.8985 0.0788 6733TIP3 OH274821 10.743 2.994 8.755 0.3608 -0.1427 0.2458 6733TIP3 H174822 10.690 3.067 8.723 -0.3800 -1.3855 -1.5529 6733TIP3 H274823 10.744 3.005 8.850 -1.5606 0.9886 0.1933 6734TIP3 OH274824 7.347 5.648 10.617 -0.4625 0.5523 -0.0273 6734TIP3 H174825 7.251 5.637 10.615 -0.4435 0.4522 -1.7743 6734TIP3 H274826 7.378 5.572 10.666 -1.2483 0.3708 0.2111 6735TIP3 OH274827 6.676 1.956 10.900 0.0683 -0.0772 0.0810 6735TIP3 H174828 6.672 1.956 10.995 0.0904 -2.6355 0.1333 6735TIP3 H274829 6.715 2.041 10.878 0.2834 0.4666 2.3340 6736TIP3 OH274830 10.733 9.051 8.237 -0.3662 0.1457 -0.7643 6736TIP3 H174831 10.644 9.084 8.228 0.5054 2.3581 -2.5430 6736TIP3 H274832 10.755 9.018 8.150 0.8376 0.4918 -0.6091 6737TIP3 OH274833 8.061 0.727 14.523 -0.2112 0.6236 -0.0385 6737TIP3 H174834 8.012 0.668 14.465 0.4875 0.3524 -0.3651 6737TIP3 H274835 8.149 0.689 14.527 -0.5921 -0.1244 2.2908 6738TIP3 OH274836 0.628 8.756 8.366 -0.5802 0.1275 0.1874 6738TIP3 H174837 0.723 8.741 8.362 -0.7523 -0.7405 -1.0284 6738TIP3 H274838 0.619 8.851 8.365 0.2698 0.2134 -0.3393 6739TIP3 OH274839 0.618 1.322 14.981 0.3977 0.0575 -0.2351 6739TIP3 H174840 0.644 1.371 15.059 2.1192 -1.3434 0.1210 6739TIP3 H274841 0.576 1.243 15.014 -0.8257 0.4349 -0.7960 6740TIP3 OH274842 4.512 6.211 7.642 -0.3088 -0.0612 0.1390 6740TIP3 H174843 4.521 6.198 7.736 -1.8455 1.0613 0.4859 6740TIP3 H274844 4.431 6.262 7.633 -0.5127 -0.6628 -1.8249 6741TIP3 OH274845 1.104 8.937 9.343 0.1138 0.1190 0.1302 6741TIP3 H174846 1.177 8.934 9.281 -0.4180 1.6659 -0.6193 6741TIP3 H274847 1.139 8.898 9.424 1.1344 -0.9799 -0.8005 6742TIP3 OH274848 11.319 3.298 12.247 0.2755 -0.2160 0.1168 6742TIP3 H174849 11.343 3.388 12.265 -0.8323 0.1390 -0.1213 6742TIP3 H274850 11.358 3.279 12.161 1.1499 -0.2279 0.5024 6743TIP3 OH274851 1.306 1.395 7.279 0.2507 -0.3177 0.2113 6743TIP3 H174852 1.225 1.401 7.228 -0.4845 3.2914 1.4676 6743TIP3 H274853 1.277 1.386 7.370 1.3823 -1.8126 0.4435 6744TIP3 OH274854 6.887 0.081 14.544 -0.0943 0.3259 0.1287 6744TIP3 H174855 6.838 0.161 14.527 -2.3588 -0.9555 0.2701 6744TIP3 H274856 6.860 0.055 14.632 1.5740 0.0215 0.5922 6745TIP3 OH274857 9.453 3.206 8.566 0.7226 0.2459 0.1226 6745TIP3 H174858 9.360 3.209 8.545 0.7842 -0.1633 -0.2319 6745TIP3 H274859 9.493 3.161 8.491 1.0721 -0.4370 0.7058 6746TIP3 OH274860 6.446 9.089 9.725 0.2681 0.0896 0.9738 6746TIP3 H174861 6.431 8.994 9.723 0.2210 0.1073 0.3823 6746TIP3 H274862 6.376 9.122 9.782 -0.6196 -0.0786 0.0122 6747TIP3 OH274863 7.741 3.946 12.855 -0.2071 0.7011 -0.6995 6747TIP3 H174864 7.813 4.009 12.859 1.8175 -1.5177 0.3259 6747TIP3 H274865 7.772 3.877 12.797 -0.5489 -1.3200 1.3574 6748TIP3 OH274866 6.977 0.042 14.007 0.0419 0.2174 -0.3759 6748TIP3 H174867 7.065 0.070 13.985 0.1104 1.2030 0.9649 6748TIP3 H274868 6.949 -0.012 13.934 1.9322 -0.5301 -0.5868 6749TIP3 OH274869 4.489 1.226 9.081 -0.5486 0.0375 -0.4011 6749TIP3 H174870 4.561 1.200 9.137 -1.1155 -0.8625 -0.0584 6749TIP3 H274871 4.425 1.265 9.140 -0.1325 1.3493 -0.7783 6750TIP3 OH274872 2.495 0.139 11.859 0.0392 -0.0843 -0.2043 6750TIP3 H174873 2.427 0.150 11.926 -1.1302 -0.8618 -1.2243 6750TIP3 H274874 2.495 0.222 11.811 -0.1065 -0.0317 -0.1163 6751TIP3 OH274875 8.776 8.120 8.891 0.0758 0.3855 -0.3747 6751TIP3 H174876 8.721 8.187 8.849 -1.0453 0.7808 1.6133 6751TIP3 H274877 8.715 8.051 8.916 0.9611 -0.5700 -0.7620 6752TIP3 OH274878 8.235 11.386 15.066 0.2979 0.4573 -0.4616 6752TIP3 H174879 8.331 11.383 15.065 0.2914 0.0136 -1.6947 6752TIP3 H274880 8.213 11.473 15.033 0.2700 0.2724 -0.9297 6753TIP3 OH274881 9.360 3.603 15.172 -0.3352 0.1929 0.1776 6753TIP3 H174882 9.276 3.558 15.179 -0.9974 1.5430 1.7041 6753TIP3 H274883 9.338 3.689 15.136 0.5318 0.2144 -0.3233 6754TIP3 OH274884 10.731 9.897 13.532 0.3167 -0.2314 0.5369 6754TIP3 H174885 10.776 9.817 13.558 -0.0610 -0.6801 -0.1542 6754TIP3 H274886 10.646 9.867 13.498 1.2376 0.1458 -2.4191 6755TIP3 OH274887 3.671 4.922 8.940 -0.5715 -0.1607 -0.3314 6755TIP3 H174888 3.578 4.901 8.935 -0.6556 0.3289 -1.0177 6755TIP3 H274889 3.676 4.992 9.005 -0.2991 -2.1336 1.8901 6756TIP3 OH274890 8.819 10.552 9.666 -0.4266 -0.1561 -0.0543 6756TIP3 H174891 8.822 10.644 9.638 0.4502 0.3086 1.4441 6756TIP3 H274892 8.810 10.557 9.761 -0.6954 -1.6380 0.0123 6757TIP3 OH274893 3.268 10.616 9.639 0.4615 0.2238 0.0622 6757TIP3 H174894 3.207 10.561 9.590 1.6007 -0.5828 -0.5072 6757TIP3 H274895 3.231 10.620 9.727 0.2304 -1.2815 0.0549 6758TIP3 OH274896 4.681 3.082 14.591 -0.2162 -0.3418 -0.0079 6758TIP3 H174897 4.615 3.099 14.658 0.4289 0.3097 0.4890 6758TIP3 H274898 4.737 3.015 14.630 -0.7697 -1.1325 -0.5613 6759TIP3 OH274899 6.427 5.379 14.235 -0.0933 -0.0050 0.8543 6759TIP3 H174900 6.400 5.471 14.237 0.9491 0.3310 0.2549 6759TIP3 H274901 6.508 5.379 14.184 -1.2234 -1.5597 -1.0622 6760TIP3 OH274902 1.883 11.133 9.596 1.0621 0.3290 -0.4053 6760TIP3 H174903 1.862 11.080 9.673 -0.6308 0.2370 -0.8868 6760TIP3 H274904 1.976 11.116 9.580 0.8686 -1.5207 0.2078 6761TIP3 OH274905 2.655 9.552 7.437 0.6202 -0.2327 0.2414 6761TIP3 H174906 2.560 9.552 7.427 0.8519 -1.6407 -2.7874 6761TIP3 H274907 2.679 9.460 7.436 2.0947 0.1381 0.0562 6762TIP3 OH274908 0.061 3.647 14.192 0.1188 -0.1108 -0.8037 6762TIP3 H174909 0.099 3.566 14.226 -0.6919 -0.3196 -0.3738 6762TIP3 H274910 0.036 3.696 14.270 0.3211 0.4197 -1.0678 6763TIP3 OH274911 7.408 11.086 14.382 -0.9878 -0.3301 -0.2630 6763TIP3 H174912 7.390 10.993 14.372 -0.5705 -0.4270 -0.1502 6763TIP3 H274913 7.396 11.103 14.475 -4.1609 0.4185 -0.7169 6764TIP3 OH274914 9.239 5.765 10.589 0.5544 -0.1266 -0.0643 6764TIP3 H174915 9.242 5.768 10.493 -1.3041 -1.4402 -0.2210 6764TIP3 H274916 9.262 5.853 10.617 0.9852 0.3245 -1.7172 6765TIP3 OH274917 5.588 11.420 13.733 -0.1721 0.0844 -0.4744 6765TIP3 H174918 5.611 11.460 13.816 0.7294 -0.5635 -0.3948 6765TIP3 H274919 5.501 11.454 13.713 -0.6750 -0.2300 1.0408 6766TIP3 OH274920 5.074 2.905 13.460 -0.3799 -0.5467 -0.3547 6766TIP3 H174921 5.170 2.904 13.456 -0.3682 1.1365 -1.3261 6766TIP3 H274922 5.054 2.922 13.553 0.2571 -0.5937 -0.2052 6767TIP3 OH274923 11.561 2.655 10.422 0.2102 -0.3941 0.0352 6767TIP3 H174924 11.567 2.564 10.452 0.3258 -0.3056 0.2816 6767TIP3 H274925 11.572 2.650 10.327 -0.1783 -0.6788 0.0041 6768TIP3 OH274926 9.920 3.674 9.199 -0.0146 -0.3898 -0.3307 6768TIP3 H174927 10.007 3.682 9.238 -0.0857 -1.3878 0.0493 6768TIP3 H274928 9.864 3.725 9.257 0.0536 -1.0392 0.3169 6769TIP3 OH274929 2.977 2.565 9.858 -0.1130 -0.2674 0.1143 6769TIP3 H174930 2.905 2.599 9.804 -0.8156 -1.4050 0.3171 6769TIP3 H274931 3.054 2.615 9.829 -0.6992 -0.0462 -1.1271 6770TIP3 OH274932 9.147 3.172 14.125 -0.1908 0.0814 -0.0967 6770TIP3 H174933 9.222 3.124 14.091 -0.8023 -1.2598 0.3725 6770TIP3 H274934 9.168 3.189 14.217 -0.9615 -1.4287 0.3922 6771TIP3 OH274935 7.620 8.979 10.795 0.3201 -0.1587 -0.8495 6771TIP3 H174936 7.547 9.028 10.832 -0.2524 -0.4985 -1.4968 6771TIP3 H274937 7.657 9.037 10.728 0.9668 0.2126 -0.1772 6772TIP3 OH274938 1.162 4.057 12.794 0.0673 0.1749 -0.8156 6772TIP3 H174939 1.098 3.988 12.779 0.2377 0.2018 -1.7310 6772TIP3 H274940 1.244 4.022 12.759 -0.0576 1.2013 -2.2257 6773TIP3 OH274941 4.832 2.468 9.207 -0.3266 0.4943 -0.0394 6773TIP3 H174942 4.926 2.484 9.217 -0.1093 0.3733 -1.6518 6773TIP3 H274943 4.792 2.555 9.209 -0.0717 0.6192 -0.3740 6774TIP3 OH274944 9.484 2.690 10.545 -0.9625 0.2735 -0.4584 6774TIP3 H174945 9.530 2.711 10.627 0.0252 1.0601 -1.1973 6774TIP3 H274946 9.484 2.594 10.542 -0.0847 0.2465 -0.0372 6775TIP3 OH274947 0.269 1.535 7.734 0.2937 -0.3608 0.4416 6775TIP3 H174948 0.252 1.455 7.683 -1.1719 0.6205 -0.6897 6775TIP3 H274949 0.340 1.578 7.686 0.1250 -0.3071 0.2354 6776TIP3 OH274950 10.763 2.081 10.507 0.2704 -0.0402 0.0487 6776TIP3 H174951 10.728 2.169 10.496 -0.9901 -0.5065 0.1386 6776TIP3 H274952 10.727 2.032 10.433 2.8751 0.0502 -1.3596 6777TIP3 OH274953 2.657 8.205 7.607 0.3892 0.4351 0.0837 6777TIP3 H174954 2.696 8.292 7.617 -0.0073 0.7811 -1.2066 6777TIP3 H274955 2.726 8.145 7.635 1.0659 1.1272 -0.0630 6778TIP3 OH274956 9.838 0.782 9.755 -0.0370 -0.0947 0.2259 6778TIP3 H174957 9.926 0.785 9.717 0.6416 -0.1262 1.7238 6778TIP3 H274958 9.852 0.791 9.849 -1.7635 1.7474 0.3844 6779TIP3 OH274959 10.786 1.455 13.364 -0.4461 -0.4531 -0.2490 6779TIP3 H174960 10.809 1.521 13.430 -1.2623 -0.4991 0.1024 6779TIP3 H274961 10.741 1.505 13.296 0.2334 -0.4336 -0.6936 6780TIP3 OH274962 3.162 2.187 10.672 -0.0566 -0.0102 -0.3589 6780TIP3 H174963 3.146 2.209 10.580 -0.8531 0.2293 -0.1731 6780TIP3 H274964 3.161 2.092 10.674 -2.8671 -0.0648 -0.1716 6781TIP3 OH274965 5.614 11.461 9.752 0.5732 -0.1247 -0.1804 6781TIP3 H174966 5.698 11.484 9.712 -0.4796 3.8948 -0.5015 6781TIP3 H274967 5.614 11.507 9.835 -1.1027 -0.5380 0.0744 6782TIP3 OH274968 8.200 0.101 9.931 0.8687 0.2181 0.3623 6782TIP3 H174969 8.151 0.182 9.915 -0.9628 -0.3009 2.6531 6782TIP3 H274970 8.292 0.125 9.919 0.2169 1.6727 -2.4811 6783TIP3 OH274971 0.584 8.812 13.555 -0.1380 0.0916 -0.7454 6783TIP3 H174972 0.665 8.788 13.600 -1.5124 0.8359 2.4916 6783TIP3 H274973 0.514 8.779 13.613 -2.0940 2.8100 -1.3313 6784TIP3 OH274974 5.383 1.996 7.364 -0.8061 -0.2792 -0.1463 6784TIP3 H174975 5.327 1.923 7.390 -0.6558 -0.5592 -0.5941 6784TIP3 H274976 5.463 1.984 7.415 -0.3078 -1.1217 -1.0878 6785TIP3 OH274977 8.964 5.797 11.471 -0.2542 0.0273 -0.2899 6785TIP3 H174978 9.038 5.737 11.465 0.3717 0.8179 -0.6739 6785TIP3 H274979 8.898 5.760 11.412 0.2631 -0.1005 -0.7996 6786TIP3 OH274980 1.623 1.024 13.439 0.1099 -0.0716 -0.0607 6786TIP3 H174981 1.627 1.113 13.476 -3.2294 -0.3196 1.3111 6786TIP3 H274982 1.675 0.971 13.500 -0.1796 0.5393 0.7451 6787TIP3 OH274983 10.108 9.765 10.908 -0.0564 -0.2136 0.4478 6787TIP3 H174984 10.047 9.692 10.898 -1.2680 0.4913 2.2160 6787TIP3 H274985 10.191 9.723 10.933 -0.9700 -0.9824 2.3818 6788TIP3 OH274986 11.271 1.970 8.783 -0.0800 1.2281 0.1585 6788TIP3 H174987 11.323 1.895 8.812 0.6325 1.3794 -0.6767 6788TIP3 H274988 11.216 1.935 8.713 -0.6431 1.2187 0.5966 6789TIP3 OH274989 4.253 10.991 11.758 0.1940 0.6124 0.1030 6789TIP3 H174990 4.178 10.940 11.728 0.4915 -0.1960 0.7011 6789TIP3 H274991 4.317 10.982 11.688 1.1727 -1.8881 1.1652 6790TIP3 OH274992 1.449 7.422 12.996 0.1419 -0.2369 -0.1693 6790TIP3 H174993 1.535 7.437 13.035 0.2972 -2.2256 0.3619 6790TIP3 H274994 1.389 7.419 13.071 0.2047 -2.4857 -0.1342 6791TIP3 OH274995 10.037 3.220 8.553 0.3371 -0.3432 -0.0474 6791TIP3 H174996 10.094 3.273 8.609 0.1052 0.3380 -0.4373 6791TIP3 H274997 10.039 3.265 8.469 0.0483 -0.9061 -0.3562 6792TIP3 OH274998 2.086 9.640 9.094 -0.1354 -0.3324 0.0715 6792TIP3 H174999 2.111 9.712 9.036 0.9767 -1.5247 -0.9941 6792TIP3 H275000 2.112 9.561 9.046 -2.5079 -1.5323 0.6092 6793TIP3 OH275001 7.249 2.162 12.485 -0.0305 -0.1969 0.3255 6793TIP3 H175002 7.191 2.086 12.485 -1.1363 0.6181 -0.4002 6793TIP3 H275003 7.269 2.176 12.392 1.6892 -0.6988 0.5801 6794TIP3 OH275004 3.891 5.636 10.348 0.1866 0.4191 -0.3253 6794TIP3 H175005 3.981 5.613 10.371 0.0509 -1.1247 -1.1852 6794TIP3 H275006 3.856 5.680 10.426 1.4733 0.4304 0.2579 6795TIP3 OH275007 7.344 4.618 9.142 0.2983 0.7101 -0.0368 6795TIP3 H175008 7.347 4.567 9.223 -1.7288 2.7851 1.4585 6795TIP3 H275009 7.436 4.631 9.118 0.8904 -1.5053 0.8609 6796TIP3 OH275010 5.592 9.102 11.725 0.1117 0.2880 -0.5001 6796TIP3 H175011 5.612 9.174 11.666 -0.2252 -0.3491 -1.4206 6796TIP3 H275012 5.652 9.113 11.798 -0.1657 1.6804 -0.4668 6797TIP3 OH275013 9.492 3.619 14.033 -0.2614 -0.4497 0.0338 6797TIP3 H175014 9.502 3.561 13.957 -2.3103 -2.0186 0.8828 6797TIP3 H275015 9.512 3.563 14.108 -1.1992 0.2558 0.8223 6798TIP3 OH275016 7.956 10.343 8.257 -0.3425 0.3005 -0.8162 6798TIP3 H175017 7.909 10.285 8.317 0.9872 0.4029 0.3832 6798TIP3 H275018 7.963 10.293 8.176 -0.4682 -0.6316 -0.2641 6799TIP3 OH275019 3.156 0.795 8.209 0.1153 0.4314 0.2808 6799TIP3 H175020 3.100 0.791 8.287 0.6263 -1.0230 0.6008 6799TIP3 H275021 3.232 0.742 8.231 0.2607 -0.0360 -1.2078 6800TIP3 OH275022 9.978 4.988 10.834 0.0985 -0.4350 0.4350 6800TIP3 H175023 9.972 4.920 10.901 0.7526 -0.8263 0.1100 6800TIP3 H275024 10.036 4.950 10.767 1.4492 0.8848 0.8097 6801TIP3 OH275025 11.280 7.091 15.037 -0.2182 -0.1285 -0.1093 6801TIP3 H175026 11.232 7.032 15.094 -1.0484 1.3784 0.8194 6801TIP3 H275027 11.371 7.083 15.066 -0.6086 0.5145 1.3662 6802TIP3 OH275028 1.734 9.381 10.968 0.6733 -0.1939 -0.2288 6802TIP3 H175029 1.726 9.300 10.918 -1.0254 -0.1051 -0.1407 6802TIP3 H275030 1.648 9.395 11.007 0.3273 2.6111 -1.7117 6803TIP3 OH275031 11.040 4.170 7.171 0.5836 -0.2342 -0.1217 6803TIP3 H175032 10.971 4.236 7.166 -0.5305 -1.0611 2.3921 6803TIP3 H275033 10.996 4.087 7.153 0.7490 -0.8208 1.8710 6804TIP3 OH275034 7.429 6.793 11.381 -0.2359 -0.0575 -0.0687 6804TIP3 H175035 7.486 6.846 11.326 0.2676 -0.3318 0.1809 6804TIP3 H275036 7.431 6.706 11.342 -0.5929 -0.0374 -0.1358 6805TIP3 OH275037 2.777 9.057 8.329 0.1026 -0.1032 -0.2441 6805TIP3 H175038 2.801 9.060 8.237 1.0519 1.3142 0.0183 6805TIP3 H275039 2.817 9.135 8.367 -0.2700 -0.6556 1.3723 6806TIP3 OH275040 0.691 7.489 12.481 0.1428 -0.0566 0.0311 6806TIP3 H175041 0.782 7.514 12.466 0.4802 0.1995 2.2281 6806TIP3 H275042 0.685 7.400 12.446 1.6757 -0.6481 1.1323 6807TIP3 OH275043 3.680 3.661 12.874 -0.2963 -0.1971 -0.3831 6807TIP3 H175044 3.594 3.622 12.864 -0.3979 -0.1153 0.1248 6807TIP3 H275045 3.702 3.648 12.967 -0.4345 1.1485 -0.1322 6808TIP3 OH275046 0.969 0.441 9.614 0.4951 -0.2069 -0.3041 6808TIP3 H175047 0.901 0.459 9.549 0.1331 -1.0527 -0.1806 6808TIP3 H275048 0.996 0.351 9.597 -0.1173 -0.7001 1.1478 6809TIP3 OH275049 2.167 8.714 10.121 0.1312 -0.5851 0.0663 6809TIP3 H175050 2.215 8.710 10.038 1.1353 -1.1858 0.6518 6809TIP3 H275051 2.218 8.774 10.175 0.2963 -1.3057 0.7298 6810TIP3 OH275052 5.489 2.920 10.225 -0.0379 0.2151 0.2716 6810TIP3 H175053 5.419 2.860 10.202 1.2171 -1.3072 0.2244 6810TIP3 H275054 5.475 2.941 10.318 -0.1785 -0.6256 0.4444 6811TIP3 OH275055 7.831 1.468 8.257 0.0386 0.2141 -0.5319 6811TIP3 H175056 7.763 1.402 8.268 0.9120 -0.7947 -0.9461 6811TIP3 H275057 7.909 1.418 8.235 0.7739 1.3869 -0.6904 6812TIP3 OH275058 9.829 7.893 9.950 -0.3409 0.6310 1.2255 6812TIP3 H175059 9.868 7.947 9.881 -0.5114 -0.7081 0.0300 6812TIP3 H275060 9.747 7.937 9.971 -1.4741 -0.1767 -1.1839 6813TIP3 OH275061 6.745 11.087 7.599 -0.0673 0.1394 0.1721 6813TIP3 H175062 6.685 11.096 7.525 -1.6210 1.6049 1.5162 6813TIP3 H275063 6.820 11.040 7.564 -1.0619 0.1441 -2.1304 6814TIP3 OH275064 0.064 8.993 7.519 0.4774 -0.2103 0.2896 6814TIP3 H175065 0.060 9.080 7.560 -0.1498 0.6915 -1.5522 6814TIP3 H275066 -0.028 8.968 7.509 0.5883 -0.1985 -0.9120 6815TIP3 OH275067 11.304 10.643 9.621 1.0801 -0.2883 0.0228 6815TIP3 H175068 11.223 10.597 9.598 0.2844 1.1664 -0.2446 6815TIP3 H275069 11.324 10.612 9.710 -1.2436 1.1866 1.1845 6816TIP3 OH275070 10.183 1.625 8.984 -0.7963 0.5039 0.1179 6816TIP3 H175071 10.169 1.536 9.017 0.9703 -0.2541 -1.0384 6816TIP3 H275072 10.199 1.677 9.063 -0.4132 -0.4961 0.7255 6817TIP3 OH275073 7.173 11.342 8.614 -0.2800 0.2494 0.6669 6817TIP3 H175074 7.224 11.407 8.566 -0.3985 -0.6674 -0.7820 6817TIP3 H275075 7.237 11.275 8.638 -0.7746 -1.1877 -1.6511 6818TIP3 OH275076 4.157 9.900 10.355 0.0726 0.5166 -0.4876 6818TIP3 H175077 4.183 9.927 10.443 0.0440 -1.0512 0.0375 6818TIP3 H275078 4.198 9.814 10.343 1.1638 1.2626 -2.5373 6819TIP3 OH275079 8.241 11.062 9.839 0.1030 0.2373 0.2182 6819TIP3 H175080 8.169 11.016 9.795 0.6836 -2.1376 1.5946 6819TIP3 H275081 8.321 11.022 9.804 0.6942 0.9293 0.7265 6820TIP3 OH275082 9.505 3.182 10.088 -0.3726 -0.1437 -0.2734 6820TIP3 H175083 9.455 3.257 10.055 -0.2661 -0.0203 -0.1574 6820TIP3 H275084 9.466 3.106 10.044 1.4614 0.2197 -2.7337 6821TIP3 OH275085 3.160 9.189 12.442 0.1478 0.0440 -0.4611 6821TIP3 H175086 3.158 9.283 12.454 -0.7189 -0.0546 0.3428 6821TIP3 H275087 3.084 9.171 12.386 -0.3577 -0.2685 0.3007 6822TIP3 OH275088 8.048 6.525 8.663 -0.1784 0.1669 0.0412 6822TIP3 H175089 8.104 6.536 8.586 0.4209 -0.8611 0.3128 6822TIP3 H275090 8.091 6.457 8.715 -2.3106 -1.5946 -0.3411 6823TIP3 OH275091 3.873 11.357 13.996 0.2090 0.1716 -0.3986 6823TIP3 H175092 3.849 11.362 13.904 -1.0466 -0.7038 -0.1401 6823TIP3 H275093 3.942 11.291 14.000 -0.8722 -0.9969 -0.5239 6824TIP3 OH275094 2.391 3.360 11.358 0.0996 0.6336 -0.2661 6824TIP3 H175095 2.398 3.454 11.379 0.2650 0.7167 -0.6743 6824TIP3 H275096 2.432 3.352 11.272 -0.7142 0.3305 -0.6363 6825TIP3 OH275097 0.944 9.623 13.150 0.2532 -0.4315 0.1002 6825TIP3 H175098 0.969 9.715 13.146 -1.9433 0.2427 0.3770 6825TIP3 H275099 0.961 9.597 13.241 1.5369 -0.5315 -0.1548 6826TIP3 OH275100 3.343 11.292 10.051 0.1132 0.0151 1.0444 6826TIP3 H175101 3.334 11.222 10.115 -0.9782 0.1016 0.9999 6826TIP3 H275102 3.261 11.341 10.056 0.0111 0.0510 -0.3708 6827TIP3 OH275103 10.120 7.429 12.943 0.3375 0.3016 -0.3474 6827TIP3 H175104 10.179 7.354 12.936 -0.2213 -0.0201 -1.9920 6827TIP3 H275105 10.153 7.478 13.018 0.6247 -1.6637 0.8964 6828TIP3 OH275106 2.414 10.620 7.386 0.3211 -0.4643 -0.4198 6828TIP3 H175107 2.416 10.713 7.363 0.7423 -0.2813 0.3234 6828TIP3 H275108 2.422 10.575 7.302 -0.0462 0.1676 -0.7998 6829TIP3 OH275109 11.386 7.033 8.322 0.4429 0.2638 -0.1350 6829TIP3 H175110 11.303 7.073 8.351 0.0414 1.0933 -2.2215 6829TIP3 H275111 11.450 7.103 8.333 0.5407 0.1615 -0.0610 6830TIP3 OH275112 6.814 3.657 13.874 0.0613 -0.0374 0.1265 6830TIP3 H175113 6.789 3.607 13.796 -0.0722 -1.4948 1.0634 6830TIP3 H275114 6.900 3.622 13.899 -0.2587 -0.1863 1.0807 6831TIP3 OH275115 10.097 8.293 9.832 0.1490 0.3882 -0.0993 6831TIP3 H175116 10.150 8.319 9.757 0.8847 -1.1600 -0.1480 6831TIP3 H275117 10.156 8.300 9.907 0.5901 -1.6530 -0.1963 6832TIP3 OH275118 10.559 9.424 14.859 0.5840 -0.1722 -0.6923 6832TIP3 H175119 10.646 9.452 14.888 -0.0874 0.4623 0.8398 6832TIP3 H275120 10.507 9.504 14.859 -0.4921 -0.8308 0.3988 6833TIP3 OH275121 4.306 0.612 8.491 0.0015 -0.3222 0.5077 6833TIP3 H175122 4.237 0.583 8.551 0.1465 -0.3010 0.6813 6833TIP3 H275123 4.386 0.609 8.542 -0.0423 0.8573 0.6834 6834TIP3 OH275124 3.238 10.769 7.945 -0.1829 -0.8891 0.0382 6834TIP3 H175125 3.175 10.736 7.882 0.4087 -0.4824 -0.7873 6834TIP3 H275126 3.320 10.724 7.924 0.0033 -0.8148 0.5704 6835TIP3 OH275127 7.549 6.802 9.257 0.2314 -0.1778 0.7524 6835TIP3 H175128 7.635 6.777 9.291 1.6530 3.3324 0.2212 6835TIP3 H275129 7.491 6.797 9.333 1.3237 -0.8554 1.5759 6836TIP3 OH275130 3.228 2.616 10.680 -0.0555 -0.0160 -0.6797 6836TIP3 H175131 3.212 2.655 10.766 0.3072 2.4347 -1.6462 6836TIP3 H275132 3.316 2.645 10.656 1.0076 -2.9705 -0.7535 6837TIP3 OH275133 2.054 6.096 12.895 0.3001 -0.6538 -0.3178 6837TIP3 H175134 2.052 6.192 12.899 -1.0432 -0.5878 -1.8605 6837TIP3 H275135 2.147 6.075 12.889 0.6149 0.5413 -0.0254 6838TIP3 OH275136 6.225 2.278 9.668 -0.3507 0.2050 0.1728 6838TIP3 H175137 6.162 2.244 9.731 -0.4826 -1.7578 -0.9236 6838TIP3 H275138 6.304 2.225 9.682 0.1415 0.7973 -0.2691 6839TIP3 OH275139 1.788 11.027 10.994 -0.1910 -0.4467 0.2227 6839TIP3 H175140 1.743 10.964 11.051 -0.3723 -0.4547 0.0689 6839TIP3 H275141 1.881 11.007 11.006 -0.2642 -1.0299 -0.1610 6840TIP3 OH275142 4.455 7.322 13.493 0.1200 -0.0198 0.6287 6840TIP3 H175143 4.399 7.325 13.571 -0.0659 -0.1143 0.4997 6840TIP3 H275144 4.471 7.414 13.471 -2.8564 0.1453 -1.3803 6841TIP3 OH275145 2.670 2.322 11.872 -0.4998 0.1523 -0.3157 6841TIP3 H175146 2.754 2.335 11.916 -0.7734 -0.8138 0.5528 6841TIP3 H275147 2.624 2.405 11.881 -0.7160 -0.1219 1.6793 6842TIP3 OH275148 1.237 2.791 8.325 0.0493 0.0106 -1.2074 6842TIP3 H175149 1.267 2.785 8.416 -0.7783 1.9180 -0.7499 6842TIP3 H275150 1.184 2.712 8.312 1.0679 -0.8294 -0.4001 6843TIP3 OH275151 7.906 11.285 8.308 -0.3054 0.1690 -0.0777 6843TIP3 H175152 7.953 11.284 8.224 -1.3965 1.1045 -0.7422 6843TIP3 H275153 7.928 11.202 8.349 1.9592 0.5785 -0.3158 6844TIP3 OH275154 5.549 1.821 14.851 -0.5950 -0.4336 0.4316 6844TIP3 H175155 5.640 1.809 14.881 -0.2808 1.9157 0.5995 6844TIP3 H275156 5.511 1.881 14.915 -1.8991 -0.4167 -0.3402 6845TIP3 OH275157 8.992 7.919 9.772 0.2942 -0.0584 0.2049 6845TIP3 H175158 9.022 7.987 9.711 1.1727 2.0740 2.8154 6845TIP3 H275159 9.045 7.842 9.750 0.4775 0.5770 -1.7563 6846TIP3 OH275160 6.461 9.456 10.648 0.3152 -0.3140 0.2401 6846TIP3 H175161 6.531 9.418 10.596 -0.4666 -0.0879 -1.0248 6846TIP3 H275162 6.474 9.420 10.736 1.9646 -0.2978 0.0211 6847TIP3 OH275163 1.558 10.725 11.409 -0.1317 -0.0377 0.0598 6847TIP3 H175164 1.474 10.679 11.407 0.0633 -0.3805 -0.5495 6847TIP3 H275165 1.592 10.707 11.497 -0.8951 0.4844 0.4737 6848TIP3 OH275166 0.382 2.043 10.533 -0.5592 0.1706 0.0384 6848TIP3 H175167 0.298 2.012 10.565 -0.7689 -0.1201 -0.7595 6848TIP3 H275168 0.446 2.012 10.597 -0.6957 -2.3851 -0.9620 6849TIP3 OH275169 7.990 3.431 11.127 -0.1218 0.6977 -0.1565 6849TIP3 H175170 7.910 3.438 11.074 -0.9363 0.1790 0.9543 6849TIP3 H275171 8.004 3.337 11.137 -0.0828 0.7829 0.6681 6850TIP3 OH275172 8.483 10.034 12.347 0.1394 0.3031 0.1940 6850TIP3 H175173 8.545 10.105 12.365 -0.3068 0.7137 0.1304 6850TIP3 H275174 8.495 9.973 12.419 0.2480 0.6336 0.4605 6851TIP3 OH275175 1.369 11.538 13.930 1.0478 -0.4362 -0.3452 6851TIP3 H175176 1.283 11.497 13.936 0.4030 0.8905 -0.3927 6851TIP3 H275177 1.422 11.473 13.883 0.2251 -1.4775 0.1273 6852TIP3 OH275178 8.925 6.958 12.192 0.0091 0.3811 0.0044 6852TIP3 H175179 9.002 6.935 12.243 -1.2115 -0.9399 1.3491 6852TIP3 H275180 8.931 6.902 12.114 -0.2158 -0.6602 0.7151 6853TIP3 OH275181 0.999 7.305 7.656 0.6845 0.2519 -0.8089 6853TIP3 H175182 1.073 7.277 7.710 -1.4500 -0.5491 1.8836 6853TIP3 H275183 0.962 7.223 7.621 -0.4104 0.3913 -0.0275 6854TIP3 OH275184 5.874 0.139 11.779 -0.2070 -0.0349 0.0124 6854TIP3 H175185 5.956 0.156 11.732 -0.5906 -1.5017 -1.2676 6854TIP3 H275186 5.806 0.168 11.720 -0.6907 -1.6428 -0.2741 6855TIP3 OH275187 3.720 2.912 9.229 0.4003 0.0169 -0.3352 6855TIP3 H175188 3.716 2.881 9.320 0.2863 2.2507 0.4896 6855TIP3 H275189 3.762 2.841 9.181 0.5330 -1.1933 1.4715 6856TIP3 OH275190 9.800 8.836 10.606 0.5075 0.0453 -0.1106 6856TIP3 H175191 9.882 8.791 10.584 -0.3701 -1.8569 0.2614 6856TIP3 H275192 9.803 8.844 10.702 1.4257 2.4500 -0.2760 6857TIP3 OH275193 4.835 2.896 14.704 0.8274 0.0742 0.0487 6857TIP3 H175194 4.852 2.803 14.723 0.0791 -0.4089 -1.5072 6857TIP3 H275195 4.920 2.938 14.713 0.8232 -0.2797 3.0915 6858TIP3 OH275196 6.492 6.489 11.967 -0.4874 -0.3874 0.3096 6858TIP3 H175197 6.517 6.456 12.053 1.0054 0.5166 0.2537 6858TIP3 H275198 6.574 6.520 11.928 -1.4195 0.9811 -0.6653 6859TIP3 OH275199 4.101 5.702 12.153 -0.6876 0.0362 0.1554 6859TIP3 H175200 4.013 5.713 12.116 -0.1611 -0.6637 -1.3931 6859TIP3 H275201 4.134 5.791 12.165 -1.9644 0.3491 1.7560 6860TIP3 OH275202 1.842 2.985 9.317 0.0396 -0.0002 -0.0373 6860TIP3 H175203 1.934 2.968 9.297 0.1313 1.0193 -0.5132 6860TIP3 H275204 1.843 3.064 9.371 -0.4887 -0.5921 0.8796 6861TIP3 OH275205 1.488 9.853 9.976 0.3111 0.4179 -0.1211 6861TIP3 H175206 1.396 9.849 10.004 -0.2829 -1.2619 -2.0302 6861TIP3 H275207 1.536 9.881 10.054 -1.5153 -1.1288 1.6853 6862TIP3 OH275208 11.251 2.109 13.964 -0.5055 0.4832 0.1764 6862TIP3 H175209 11.203 2.191 13.977 0.8298 1.1336 1.2536 6862TIP3 H275210 11.312 2.129 13.892 -1.2737 -0.0821 -0.6427 6863TIP3 OH275211 0.324 6.603 10.136 0.5135 0.1592 0.3792 6863TIP3 H175212 0.263 6.611 10.064 0.5261 1.0660 0.4524 6863TIP3 H275213 0.373 6.685 10.135 1.6888 -0.5162 0.3590 6864TIP3 OH275214 10.501 7.485 12.346 -0.1975 -0.4860 0.3340 6864TIP3 H175215 10.441 7.410 12.348 0.2806 -0.8760 0.1754 6864TIP3 H275216 10.457 7.551 12.400 0.0821 -1.4184 1.7784 6865TIP3 OH275217 1.527 9.151 7.835 0.3760 0.0341 0.0851 6865TIP3 H175218 1.582 9.074 7.822 1.4905 0.7857 0.2251 6865TIP3 H275219 1.513 9.185 7.746 -0.0407 -0.2578 0.0319 6866TIP3 OH275220 9.727 9.323 9.170 0.1777 0.2605 0.3331 6866TIP3 H175221 9.663 9.333 9.099 1.9895 1.9257 -1.1870 6866TIP3 H275222 9.703 9.391 9.233 -0.3786 -0.0443 0.4564 6867TIP3 OH275223 3.821 3.040 11.341 0.1524 -0.3890 -0.1170 6867TIP3 H175224 3.886 3.110 11.344 -0.9840 0.6918 0.0997 6867TIP3 H275225 3.785 3.035 11.430 0.7354 -1.7766 0.0691 6868TIP3 OH275226 5.071 5.738 9.186 -0.1372 0.2993 -0.0318 6868TIP3 H175227 5.115 5.708 9.266 0.4195 1.3211 0.0624 6868TIP3 H275228 5.053 5.830 9.202 0.0803 0.5475 -1.1397 6869TIP3 OH275229 5.151 6.068 9.273 0.1088 0.1121 0.2790 6869TIP3 H175230 5.200 6.050 9.193 -1.2444 -0.4493 -0.4623 6869TIP3 H275231 5.214 6.111 9.331 1.2974 -0.0690 -0.8325 6870TIP3 OH275232 10.675 6.735 9.474 -0.0885 -0.2790 0.5991 6870TIP3 H175233 10.714 6.786 9.404 -0.3221 -1.1910 -0.2181 6870TIP3 H275234 10.736 6.662 9.487 0.7892 0.7187 2.4752 6871TIP3 OH275235 10.902 10.982 10.267 -0.0124 -0.3317 0.1648 6871TIP3 H175236 10.948 11.016 10.190 0.5696 0.5092 0.8644 6871TIP3 H275237 10.967 10.986 10.337 -0.4243 -1.4260 0.6332 6872TIP3 OH275238 6.532 9.696 6.629 -0.0356 -0.5503 0.0823 6872TIP3 H175239 6.468 9.677 6.698 0.4184 1.2281 1.0460 6872TIP3 H275240 6.479 9.707 6.550 -0.7999 -0.2918 0.6178 6873TIP3 OH275241 10.184 9.822 12.035 -0.2584 -0.5654 -0.0194 6873TIP3 H175242 10.112 9.884 12.016 0.7317 -0.1465 -2.9261 6873TIP3 H275243 10.263 9.873 12.020 0.5983 -1.8895 -0.1059 6874TIP3 OH275244 3.575 2.643 13.239 0.4543 -0.5436 -0.2831 6874TIP3 H175245 3.570 2.606 13.327 -1.6460 0.9067 0.3139 6874TIP3 H275246 3.555 2.570 13.180 -1.8220 -0.8207 0.7268 6875TIP3 OH275247 2.008 1.429 13.650 0.0225 -0.2011 0.5120 6875TIP3 H175248 1.949 1.367 13.692 -1.5359 0.3621 -0.7246 6875TIP3 H275249 2.086 1.378 13.628 -0.6970 -1.3972 0.6549 6876TIP3 OH275250 1.081 10.990 10.362 -0.3082 0.2253 0.6093 6876TIP3 H175251 1.090 10.909 10.413 -1.4615 0.3718 1.0890 6876TIP3 H275252 1.044 10.962 10.279 -1.1531 0.2890 0.9492 6877TIP3 OH275253 4.847 6.172 12.215 -0.6970 0.2281 -0.0924 6877TIP3 H175254 4.896 6.247 12.182 -1.7391 0.9800 0.0474 6877TIP3 H275255 4.802 6.137 12.139 -0.0001 -0.4454 -0.2135 6878TIP3 OH275256 2.099 3.686 9.705 0.2785 -0.0806 0.3610 6878TIP3 H175257 2.131 3.755 9.646 0.0987 -0.4297 -0.1510 6878TIP3 H275258 2.168 3.620 9.704 -0.6540 -1.1252 -1.2306 6879TIP3 OH275259 6.154 9.027 13.159 0.3008 0.2526 0.3820 6879TIP3 H175260 6.075 8.995 13.203 0.5954 -2.4106 -0.8472 6879TIP3 H275261 6.155 8.981 13.075 3.4254 -0.2118 0.5680 6880TIP3 OH275262 1.238 10.801 9.190 0.0267 0.1988 0.4222 6880TIP3 H175263 1.182 10.842 9.256 -0.4359 1.2046 -0.5746 6880TIP3 H275264 1.191 10.813 9.108 1.1506 -0.0001 -0.2681 6881TIP3 OH275265 0.743 0.048 13.739 -0.1632 -0.3297 0.1705 6881TIP3 H175266 0.812 0.115 13.739 -0.0218 -0.4608 0.9580 6881TIP3 H275267 0.785 -0.029 13.701 -0.1530 -0.1371 -0.2077 6882TIP3 OH275268 8.251 4.785 8.793 -0.1719 0.3142 -0.2425 6882TIP3 H175269 8.185 4.810 8.728 -0.2141 0.2398 -0.2294 6882TIP3 H275270 8.241 4.849 8.863 -0.5357 0.0419 -0.0385 6883TIP3 OH275271 8.901 1.941 13.535 0.3803 -0.8643 0.2382 6883TIP3 H175272 8.859 1.929 13.620 -1.1767 1.2131 -0.1375 6883TIP3 H275273 8.949 2.024 13.543 -0.8011 0.0117 -1.2266 6884TIP3 OH275274 4.729 2.135 8.726 -0.2427 0.6592 -0.0220 6884TIP3 H175275 4.724 2.142 8.821 -0.3224 -0.4418 0.0703 6884TIP3 H275276 4.787 2.206 8.700 2.1800 -0.7563 1.1334 6885TIP3 OH275277 9.625 0.486 12.054 -0.3360 0.3490 -0.0060 6885TIP3 H175278 9.603 0.572 12.089 -0.3021 -0.0373 0.9797 6885TIP3 H275279 9.545 0.455 12.012 -0.8241 0.1783 1.0472 6886TIP3 OH275280 0.088 2.396 8.302 0.2486 0.0092 -0.2433 6886TIP3 H175281 0.140 2.473 8.277 0.0274 0.0728 -0.5110 6886TIP3 H275282 0.001 2.431 8.322 -0.0948 -0.2615 -1.1862 6887TIP3 OH275283 6.662 1.973 8.617 0.3628 -0.0504 0.0747 6887TIP3 H175284 6.746 1.992 8.575 -0.1101 1.2422 -0.3345 6887TIP3 H275285 6.599 1.972 8.545 0.0562 -1.2980 0.3438 6888TIP3 OH275286 1.673 11.147 10.771 -0.1087 0.1938 -0.5908 6888TIP3 H175287 1.693 11.089 10.844 -0.0950 0.4560 -0.3843 6888TIP3 H275288 1.758 11.176 10.738 -0.1084 2.0196 0.8614 6889TIP3 OH275289 6.463 9.823 8.607 -0.1222 0.2757 -0.8001 6889TIP3 H175290 6.427 9.850 8.692 1.6073 -2.5182 0.9714 6889TIP3 H275291 6.387 9.824 8.548 -1.7036 0.9279 1.1185 6890TIP3 OH275292 8.045 10.770 7.450 0.3127 -0.0226 0.0649 6890TIP3 H175293 8.135 10.761 7.419 0.4953 1.5096 0.0632 6890TIP3 H275294 7.999 10.813 7.379 -0.5701 -1.2203 -0.1259 6891TIP3 OH275295 4.828 2.128 11.208 -0.2409 -0.1049 -0.3339 6891TIP3 H175296 4.735 2.152 11.215 0.0920 0.8115 3.0529 6891TIP3 H275297 4.872 2.210 11.187 -0.0431 -0.1357 -0.0418 6892TIP3 OH275298 5.751 4.579 12.492 -0.1072 0.4284 -0.4297 6892TIP3 H175299 5.788 4.652 12.542 -0.4828 -0.5709 1.3869 6892TIP3 H275300 5.660 4.605 12.477 -0.4905 -0.0333 1.0052 6893TIP3 OH275301 6.023 0.368 9.728 -0.0981 -0.1141 0.3020 6893TIP3 H175302 5.993 0.336 9.813 1.6697 0.1818 1.0612 6893TIP3 H275303 5.944 0.408 9.689 -1.4863 -2.2104 0.8020 6894TIP3 OH275304 9.046 10.862 12.169 0.5813 -0.2230 -0.1900 6894TIP3 H175305 9.016 10.788 12.222 -0.7884 0.3230 -0.1624 6894TIP3 H275306 9.050 10.827 12.080 0.7684 -0.5528 -0.0566 6895TIP3 OH275307 3.481 3.360 12.412 0.8494 0.1691 -0.0708 6895TIP3 H175308 3.527 3.276 12.404 0.7648 -0.0202 1.2618 6895TIP3 H275309 3.402 3.348 12.360 0.3633 -0.9388 0.8741 6896TIP3 OH275310 10.584 3.540 12.221 -0.1776 0.0703 -0.1876 6896TIP3 H175311 10.664 3.571 12.262 0.7105 -1.3256 -0.7651 6896TIP3 H275312 10.552 3.471 12.279 -0.7086 0.2959 -0.2026 6897TIP3 OH275313 1.582 5.287 14.494 -0.0218 -1.0612 0.1508 6897TIP3 H175314 1.653 5.334 14.449 -0.5392 -0.6299 -0.2262 6897TIP3 H275315 1.627 5.226 14.552 0.6644 -0.4472 0.2822 6898TIP3 OH275316 8.238 7.527 11.237 -0.8503 -0.1384 0.6011 6898TIP3 H175317 8.246 7.497 11.147 0.3220 1.1315 0.2432 6898TIP3 H275318 8.194 7.456 11.283 0.5256 -1.7593 -0.4850 6899TIP3 OH275319 1.733 2.981 14.340 -0.1508 0.3680 0.3128 6899TIP3 H175320 1.810 3.017 14.384 0.0982 0.7610 -0.4257 6899TIP3 H275321 1.692 3.056 14.296 -0.6327 0.0645 0.2320 6900TIP3 OH275322 4.285 5.959 9.070 0.0887 -0.0653 0.1408 6900TIP3 H175323 4.292 5.886 9.131 -0.6898 0.0208 0.3387 6900TIP3 H275324 4.259 5.919 8.987 3.3058 -0.4839 -0.8042 6901TIP3 OH275325 2.527 0.297 11.572 0.4352 -0.4986 -0.4209 6901TIP3 H175326 2.460 0.228 11.570 1.6003 -1.6998 0.3397 6901TIP3 H275327 2.507 0.348 11.651 0.5601 -1.0190 -0.0499 6902TIP3 OH275328 5.413 1.788 11.827 0.2876 0.6597 0.1536 6902TIP3 H175329 5.406 1.882 11.840 -1.6180 0.8449 -1.7104 6902TIP3 H275330 5.323 1.759 11.810 0.8697 -1.4477 0.3185 6903TIP3 OH275331 6.198 4.096 14.384 -0.1968 -0.0375 -0.3945 6903TIP3 H175332 6.188 4.038 14.308 -1.7040 0.6216 -0.7325 6903TIP3 H275333 6.190 4.184 14.348 -1.2791 0.2753 0.5615 6904TIP3 OH275334 4.700 10.443 14.872 -0.3332 0.2869 0.1782 6904TIP3 H175335 4.778 10.390 14.889 -1.4720 -1.5039 0.0281 6904TIP3 H275336 4.692 10.500 14.948 0.5485 -0.2333 0.6690 6905TIP3 OH275337 6.670 4.537 12.281 0.3239 0.5166 0.8273 6905TIP3 H175338 6.616 4.519 12.358 1.1068 0.7377 1.4380 6905TIP3 H275339 6.739 4.596 12.313 1.4029 -0.3963 0.2600 6906TIP3 OH275340 4.075 3.389 8.793 -0.0485 -0.2424 0.3486 6906TIP3 H175341 4.080 3.378 8.698 -3.6708 0.9596 -0.1062 6906TIP3 H275342 4.134 3.462 8.811 0.5526 -0.3550 -0.9718 6907TIP3 OH275343 3.019 10.317 10.293 0.0226 -0.1008 -0.0698 6907TIP3 H175344 3.050 10.390 10.239 -0.6857 -0.1537 -0.5737 6907TIP3 H275345 3.084 10.309 10.363 0.4088 0.6442 -0.3276 6908TIP3 OH275346 8.865 8.067 9.467 0.1942 -0.5420 -0.5565 6908TIP3 H175347 8.934 8.079 9.401 0.1373 0.4989 -0.4474 6908TIP3 H275348 8.854 8.154 9.506 1.2523 -1.3997 1.8528 6909TIP3 OH275349 7.471 0.180 8.238 0.6032 -0.0019 0.3099 6909TIP3 H175350 7.484 0.261 8.188 -0.3484 0.4455 0.7564 6909TIP3 H275351 7.413 0.127 8.184 0.9172 -0.2187 0.1882 6910TIP3 OH275352 10.607 9.168 8.970 0.4003 0.1692 -0.1993 6910TIP3 H175353 10.652 9.099 9.018 1.1330 1.1611 0.6018 6910TIP3 H275354 10.668 9.191 8.899 -0.3730 -0.8097 -1.2173 6911TIP3 OH275355 8.811 9.084 15.179 0.5119 0.1034 -0.0530 6911TIP3 H175356 8.797 9.101 15.086 0.6121 -1.1393 -0.3138 6911TIP3 H275357 8.845 9.167 15.214 -0.3666 0.8581 -0.9239 6912TIP3 OH275358 0.449 10.631 12.610 0.3271 0.4371 0.1981 6912TIP3 H175359 0.527 10.674 12.575 -0.7705 3.3576 0.9809 6912TIP3 H275360 0.455 10.646 12.705 -1.1555 0.7419 0.2625 6913TIP3 OH275361 2.218 10.603 7.578 -0.1964 0.3431 -0.1104 6913TIP3 H175362 2.243 10.673 7.637 0.5632 -0.4129 0.4876 6913TIP3 H275363 2.287 10.602 7.511 -0.4161 0.4123 -0.3432 6914TIP3 OH275364 0.396 10.381 8.612 -0.2543 0.2375 -0.2048 6914TIP3 H175365 0.400 10.347 8.523 1.3975 -0.1857 -0.0212 6914TIP3 H275366 0.325 10.332 8.654 0.6467 -1.4635 -0.5762 6915TIP3 OH275367 7.250 10.575 10.683 0.2845 0.0889 0.1413 6915TIP3 H175368 7.232 10.575 10.777 -1.5104 -1.3432 -0.1450 6915TIP3 H275369 7.273 10.484 10.663 -0.5250 0.1110 -0.9823 6916TIP3 OH275370 0.100 6.767 11.741 0.5860 -0.2437 -0.2623 6916TIP3 H175371 0.118 6.694 11.682 0.6593 0.3991 -1.0461 6916TIP3 H275372 0.170 6.763 11.806 0.0457 -1.4459 0.2735 6917TIP3 OH275373 2.970 11.349 7.883 -0.6441 0.5729 0.6118 6917TIP3 H175374 3.028 11.425 7.872 -1.0978 0.7253 -1.0559 6917TIP3 H275375 2.997 11.289 7.813 -1.3914 -0.0762 0.8732 6918TIP3 OH275376 0.375 3.700 9.166 0.0124 0.0824 -0.0155 6918TIP3 H175377 0.377 3.630 9.231 1.2482 -0.5585 -0.7152 6918TIP3 H275378 0.414 3.775 9.209 2.5873 -0.8571 -0.5418 6919TIP3 OH275379 4.971 7.024 11.107 0.3068 -0.0538 0.1771 6919TIP3 H175380 4.981 7.000 11.199 1.1116 -0.1716 0.0662 6919TIP3 H275381 5.006 6.950 11.058 -1.8710 -0.8416 -0.2949 6920TIP3 OH275382 6.831 9.825 13.135 -0.1731 0.0752 0.2005 6920TIP3 H175383 6.816 9.732 13.116 -2.0936 0.1289 1.2034 6920TIP3 H275384 6.753 9.869 13.100 0.5571 1.2929 0.0368 6921TIP3 OH275385 2.991 7.449 8.240 0.1749 0.4769 -0.2513 6921TIP3 H175386 2.999 7.542 8.262 1.1897 -0.1092 2.3327 6921TIP3 H275387 2.897 7.432 8.243 0.0918 0.9297 2.0625 6922TIP3 OH275388 0.873 1.305 10.608 -0.2415 -0.0303 -0.1915 6922TIP3 H175389 0.861 1.270 10.520 -1.9864 -1.1477 0.4316 6922TIP3 H275390 0.904 1.394 10.595 0.5368 -0.5273 -1.9106 6923TIP3 OH275391 6.813 9.878 10.331 0.4960 0.4072 -0.2050 6923TIP3 H175392 6.814 9.973 10.324 -0.1649 0.4125 -0.3238 6923TIP3 H275393 6.832 9.860 10.423 -3.2674 0.8313 0.8312 6924TIP3 OH275394 10.192 3.188 8.301 -0.0526 0.3934 0.2679 6924TIP3 H175395 10.203 3.283 8.309 1.6708 0.1224 1.9063 6924TIP3 H275396 10.103 3.177 8.266 -0.2624 2.5900 -0.0557 6925TIP3 OH275397 3.351 1.543 11.636 -0.4131 -0.0480 0.1150 6925TIP3 H175398 3.372 1.502 11.720 -2.6554 0.2192 0.8591 6925TIP3 H275399 3.360 1.472 11.572 0.0647 -0.5773 0.7598 6926TIP3 OH275400 0.832 10.441 11.871 -0.2144 0.7485 -0.0384 6926TIP3 H175401 0.911 10.469 11.916 -1.4190 1.1882 1.9538 6926TIP3 H275402 0.797 10.370 11.926 -1.0631 0.3640 -1.0310 6927TIP3 OH275403 7.795 9.930 8.212 -0.0639 0.2394 0.8005 6927TIP3 H175404 7.801 10.001 8.147 3.4900 -0.1176 0.5747 6927TIP3 H275405 7.794 9.850 8.160 1.9186 -0.0192 1.1061 6928TIP3 OH275406 1.242 11.330 7.503 -0.3079 -0.3877 -0.2592 6928TIP3 H175407 1.155 11.368 7.516 -0.3672 -0.5322 -0.2381 6928TIP3 H275408 1.301 11.405 7.508 -0.2258 -0.5348 1.8566 6929TIP3 OH275409 3.909 5.772 7.636 -0.6360 0.3256 -0.4571 6929TIP3 H175410 3.853 5.768 7.713 -0.1389 -0.8105 -0.1354 6929TIP3 H275411 3.851 5.747 7.563 -0.8107 0.2258 -0.2855 6930TIP3 OH275412 8.091 11.366 7.019 0.0284 -0.4911 0.3112 6930TIP3 H175413 8.003 11.367 6.982 -0.3795 4.5226 0.8323 6930TIP3 H275414 8.083 11.312 7.098 -2.3521 -0.7529 -0.0446 6931TIP3 OH275415 4.030 5.239 10.097 -0.0175 0.2096 -0.0131 6931TIP3 H175416 3.982 5.177 10.042 -0.1462 1.1683 -1.0299 6931TIP3 H275417 4.102 5.270 10.041 -0.1879 1.2635 0.3262 6932TIP3 OH275418 9.223 6.766 12.902 -0.0111 -0.2020 -0.1510 6932TIP3 H175419 9.302 6.799 12.944 -1.2878 0.8443 1.5272 6932TIP3 H275420 9.203 6.830 12.834 -0.9498 1.1081 1.2960 6933TIP3 OH275421 0.843 6.421 8.563 0.1929 0.3897 -0.7190 6933TIP3 H175422 0.865 6.346 8.618 1.5255 1.3557 0.1263 6933TIP3 H275423 0.775 6.467 8.611 1.7976 1.5784 0.4909 6934TIP3 OH275424 11.459 1.002 11.919 -0.2892 0.1093 0.1349 6934TIP3 H175425 11.411 1.081 11.942 -0.2427 -0.3197 1.9246 6934TIP3 H275426 11.551 1.025 11.935 -0.0741 0.2671 -1.2091 6935TIP3 OH275427 1.873 7.652 12.230 -0.0202 -0.1347 -0.5793 6935TIP3 H175428 1.870 7.698 12.146 -1.9271 0.0157 -0.4877 6935TIP3 H275429 1.852 7.561 12.207 -1.7305 0.1176 -0.1961 6936TIP3 OH275430 5.667 9.467 7.478 -0.4730 -0.3188 0.0034 6936TIP3 H175431 5.609 9.511 7.417 -0.4993 0.0058 0.2632 6936TIP3 H275432 5.612 9.403 7.523 -1.3873 2.0130 2.4213 6937TIP3 OH275433 2.553 2.740 10.064 0.3247 -0.1319 -0.1148 6937TIP3 H175434 2.558 2.646 10.048 -0.4705 0.0159 -1.3371 6937TIP3 H275435 2.459 2.760 10.063 0.4624 0.6142 0.5447 6938TIP3 OH275436 1.456 11.183 7.466 0.0724 -0.2817 0.4271 6938TIP3 H175437 1.381 11.241 7.454 0.5632 0.0231 -1.5956 6938TIP3 H275438 1.417 11.096 7.476 -0.6117 0.1773 2.0295 6939TIP3 OH275439 1.851 8.982 11.463 0.3466 0.0363 0.2080 6939TIP3 H175440 1.811 9.069 11.470 -0.7256 -0.4497 0.4819 6939TIP3 H275441 1.827 8.939 11.545 0.3915 -0.7043 -0.1622 6940TIP3 OH275442 3.019 7.380 13.310 -0.3002 0.1893 -0.4810 6940TIP3 H175443 3.009 7.444 13.240 0.3955 0.1558 -0.6155 6940TIP3 H275444 3.092 7.325 13.283 0.6854 0.8273 0.7385 6941TIP3 OH275445 10.409 6.842 9.716 -0.4804 0.1268 -0.1541 6941TIP3 H175446 10.426 6.752 9.743 1.3209 1.3903 3.5370 6941TIP3 H275447 10.316 6.856 9.739 -1.7014 -1.4918 -3.5084 6942TIP3 OH275448 7.308 3.236 8.315 -0.3379 -0.3569 0.3557 6942TIP3 H175449 7.380 3.173 8.322 0.0711 0.2171 1.6204 6942TIP3 H275450 7.302 3.274 8.402 -0.4996 1.4386 -0.4101 6943TIP3 OH275451 4.299 9.094 11.849 -0.0500 0.2751 0.3796 6943TIP3 H175452 4.214 9.053 11.864 0.7543 -1.6739 -0.1003 6943TIP3 H275453 4.348 9.029 11.798 1.5519 1.5690 0.2082 6944TIP3 OH275454 11.274 10.784 11.975 0.1302 -0.0942 -0.0365 6944TIP3 H175455 11.362 10.759 11.945 0.2058 0.3293 -0.1753 6944TIP3 H275456 11.273 10.762 12.068 -0.4046 -2.2585 -0.5058 6945TIP3 OH275457 2.601 1.007 8.472 -0.5945 -0.4529 0.4991 6945TIP3 H175458 2.567 1.031 8.558 0.7807 -1.6736 1.4270 6945TIP3 H275459 2.646 0.924 8.486 -0.2614 -0.6341 -1.3886 6946TIP3 OH275460 2.616 7.974 8.613 0.5252 0.1492 0.0243 6946TIP3 H175461 2.601 8.068 8.611 2.3374 0.4970 1.0713 6946TIP3 H275462 2.711 7.964 8.604 0.3116 -1.6232 -0.8281 6947TIP3 OH275463 7.299 6.393 10.322 -0.0906 -0.8450 -0.4276 6947TIP3 H175464 7.309 6.299 10.305 -2.3537 -1.3625 0.7019 6947TIP3 H275465 7.206 6.410 10.308 -0.1905 0.7094 1.6048 6948TIP3 OH275466 3.124 2.733 9.665 -0.2103 -0.6132 0.5552 6948TIP3 H175467 3.160 2.759 9.750 -0.8527 0.1498 0.6146 6948TIP3 H275468 3.155 2.800 9.605 2.2730 -2.4518 -0.3565 6949TIP3 OH275469 6.344 3.427 14.347 -0.4002 -0.1454 -0.5081 6949TIP3 H175470 6.271 3.414 14.406 0.5644 -0.3782 0.6722 6949TIP3 H275471 6.346 3.521 14.331 -1.0624 -0.1618 -0.7187 6950TIP3 OH275472 9.109 11.013 11.431 -0.5097 -0.0308 0.2945 6950TIP3 H175473 9.032 10.958 11.448 -0.8534 0.4128 0.1823 6950TIP3 H275474 9.164 10.960 11.373 -0.5927 -0.4637 0.5999 6951TIP3 OH275475 0.892 6.938 7.817 -0.0136 -0.0113 0.0310 6951TIP3 H175476 0.969 6.883 7.806 -1.3659 -2.2465 1.0494 6951TIP3 H275477 0.878 6.977 7.731 2.3299 0.6415 -0.1222 6952TIP3 OH275478 7.953 10.258 13.454 -0.1562 -0.1133 -0.0184 6952TIP3 H175479 7.993 10.333 13.411 1.8175 -0.4248 1.1318 6952TIP3 H275480 7.978 10.183 13.399 -0.4979 -0.1580 -0.1194 6953TIP3 OH275481 7.676 10.583 9.501 -0.2181 -0.7736 -0.1632 6953TIP3 H175482 7.610 10.576 9.432 0.5337 0.3565 -1.0349 6953TIP3 H275483 7.759 10.588 9.454 0.6047 -2.7923 0.9166 6954TIP3 OH275484 1.810 7.779 9.025 0.2528 -0.3545 0.6670 6954TIP3 H175485 1.857 7.713 9.075 -0.0500 -1.5572 -0.5796 6954TIP3 H275486 1.731 7.734 8.995 0.0647 0.5581 -0.2545 6955TIP3 OH275487 3.577 3.466 13.292 0.3134 -0.7873 0.1052 6955TIP3 H175488 3.495 3.457 13.341 0.3908 -2.1886 0.0337 6955TIP3 H275489 3.558 3.427 13.207 0.7360 -0.1112 -0.3035 6956TIP3 OH275490 6.094 1.896 14.550 0.3239 -1.3016 -0.0444 6956TIP3 H175491 6.017 1.892 14.493 -0.6634 0.7827 1.0710 6956TIP3 H275492 6.061 1.878 14.638 0.7031 1.4713 0.7358 6957TIP3 OH275493 3.385 6.642 8.299 0.2491 0.0049 0.1579 6957TIP3 H175494 3.329 6.629 8.375 -1.4945 0.0180 -1.0465 6957TIP3 H275495 3.421 6.730 8.311 -1.9398 1.0219 -0.1409 6958TIP3 OH275496 5.956 10.642 11.765 0.6528 -0.1353 0.3011 6958TIP3 H175497 5.924 10.574 11.825 1.0901 0.0679 0.7757 6958TIP3 H275498 5.999 10.593 11.695 1.5581 -0.3473 0.9801 6959TIP3 OH275499 5.381 6.553 11.808 0.1286 0.0522 -0.0311 6959TIP3 H175500 5.428 6.578 11.728 0.2570 1.5013 0.4631 6959TIP3 H275501 5.289 6.561 11.784 0.1315 -1.3165 -0.5585 6960TIP3 OH275502 5.149 0.730 13.868 -0.9766 -0.4597 0.4630 6960TIP3 H175503 5.237 0.721 13.831 -1.4586 0.3803 -0.9875 6960TIP3 H275504 5.155 0.805 13.927 -0.8756 0.0924 -0.2319 6961TIP3 OH275505 5.611 5.232 10.660 0.5185 -0.4887 0.3824 6961TIP3 H175506 5.647 5.147 10.684 -0.9797 -1.1547 0.3685 6961TIP3 H275507 5.533 5.242 10.714 -0.9359 -0.4352 -1.5867 6962TIP3 OH275508 3.622 10.357 13.248 0.0288 0.2767 -0.4383 6962TIP3 H175509 3.608 10.376 13.155 0.2292 -0.9004 -0.7171 6962TIP3 H275510 3.690 10.419 13.275 0.4293 0.1946 -1.2335 6963TIP3 OH275511 4.630 1.214 7.983 1.0094 0.0616 0.4032 6963TIP3 H175512 4.606 1.121 7.979 2.8904 -0.4682 0.5813 6963TIP3 H275513 4.715 1.218 7.939 -0.2194 2.1843 -2.0816 6964TIP3 OH275514 6.117 8.788 12.158 0.3743 0.6090 0.3196 6964TIP3 H175515 6.195 8.801 12.212 0.5418 0.6052 0.0801 6964TIP3 H275516 6.063 8.726 12.208 0.9649 -0.1522 0.0332 6965TIP3 OH275517 0.899 10.293 11.334 -0.1153 -0.3166 -0.0019 6965TIP3 H175518 0.943 10.213 11.305 -0.4233 -0.1491 -0.9442 6965TIP3 H275519 0.833 10.263 11.396 2.2685 -0.4638 2.6833 6966TIP3 OH275520 7.250 11.319 9.927 -0.0160 0.1006 -0.0856 6966TIP3 H175521 7.293 11.381 9.868 1.2905 -1.3916 -0.7552 6966TIP3 H275522 7.158 11.322 9.901 0.3918 0.1076 -1.6582 6967TIP3 OH275523 6.784 11.259 7.826 0.1476 -0.1723 0.2225 6967TIP3 H175524 6.765 11.219 7.741 -0.3407 0.9162 -0.2042 6967TIP3 H275525 6.719 11.220 7.885 -0.2346 -0.1109 -0.1522 6968TIP3 OH275526 0.023 2.146 10.781 0.2977 0.2198 0.1872 6968TIP3 H175527 0.105 2.111 10.816 1.0392 0.9151 -0.7933 6968TIP3 H275528 0.005 2.093 10.704 0.3008 0.6287 -0.0987 6969TIP3 OH275529 6.848 7.612 8.305 0.1472 -0.2986 -0.4682 6969TIP3 H175530 6.787 7.544 8.334 -0.4065 -0.4089 -1.8064 6969TIP3 H275531 6.808 7.648 8.226 -1.2125 3.8024 1.7817 6970TIP3 OH275532 6.630 9.681 12.236 0.2119 0.3133 0.2620 6970TIP3 H175533 6.674 9.596 12.242 -2.8984 -1.4692 0.0095 6970TIP3 H275534 6.594 9.696 12.324 0.8964 1.4823 0.3535 6971TIP3 OH275535 6.867 3.937 11.470 0.0172 -0.4291 -0.2800 6971TIP3 H175536 6.921 3.893 11.535 -0.9512 0.0351 0.8631 6971TIP3 H275537 6.900 3.904 11.386 0.9559 -1.4160 0.4459 6972TIP3 OH275538 4.206 1.218 12.158 0.4424 -0.6446 -0.3920 6972TIP3 H175539 4.227 1.149 12.096 -0.4438 -0.3015 -1.0865 6972TIP3 H275540 4.140 1.271 12.114 2.4994 1.8534 -0.7568 6973TIP3 OH275541 6.607 10.083 8.844 0.2883 -0.2194 0.1911 6973TIP3 H175542 6.624 10.157 8.903 -0.1991 -0.1803 0.2842 6973TIP3 H275543 6.514 10.090 8.823 0.8836 1.0905 -2.3572 6974TIP3 OH275544 3.849 11.132 11.079 -0.2315 0.8788 0.3488 6974TIP3 H175545 3.820 11.130 10.988 -4.0532 1.3423 1.3927 6974TIP3 H275546 3.875 11.042 11.099 1.1866 0.8736 -1.2457 6975TIP3 OH275547 5.104 7.268 14.241 0.0439 -0.0299 0.0087 6975TIP3 H175548 5.020 7.313 14.232 0.2240 -0.1123 -3.6412 6975TIP3 H275549 5.168 7.338 14.247 -0.0641 0.1208 -0.5197 6976TIP3 OH275550 1.091 9.790 9.695 0.2844 -0.3621 0.6755 6976TIP3 H175551 1.005 9.829 9.680 -0.1153 -1.1302 0.9794 6976TIP3 H275552 1.148 9.866 9.712 -0.7842 0.0441 2.8047 6977TIP3 OH275553 11.138 3.284 11.205 0.2247 0.1427 -0.4556 6977TIP3 H175554 11.081 3.212 11.177 1.4022 -0.8818 -0.3417 6977TIP3 H275555 11.126 3.289 11.299 2.1515 -1.8314 -0.0076 6978TIP3 OH275556 6.614 0.081 14.797 0.0237 0.5193 -0.7820 6978TIP3 H175557 6.580 0.116 14.879 -0.4390 -3.5333 1.0038 6978TIP3 H275558 6.709 0.082 14.808 -0.0202 -2.9622 1.4789 6979TIP3 OH275559 5.684 1.774 13.982 -0.2071 -0.1469 0.2570 6979TIP3 H175560 5.714 1.697 14.030 1.7666 -0.7914 -1.8597 6979TIP3 H275561 5.622 1.740 13.917 1.4544 -0.1615 -1.3761 6980TIP3 OH275562 1.503 8.905 7.538 -0.0485 0.0235 -0.3348 6980TIP3 H175563 1.556 8.941 7.609 0.1800 -0.7263 -0.1179 6980TIP3 H275564 1.550 8.827 7.509 -0.5150 -0.0866 -0.8191 6981TIP3 OH275565 6.902 10.529 11.652 0.1587 0.0097 -0.4953 6981TIP3 H175566 6.994 10.538 11.630 0.2553 -1.1231 -0.6179 6981TIP3 H275567 6.879 10.439 11.626 -0.7269 -0.0486 0.3890 6982TIP3 OH275568 7.382 0.579 8.277 0.0457 -0.3513 0.5304 6982TIP3 H175569 7.366 0.601 8.185 0.6686 -0.2789 0.4390 6982TIP3 H275570 7.335 0.497 8.290 -0.8332 0.1149 0.4026 6983TIP3 OH275571 4.749 9.675 9.136 -0.2204 0.1726 0.4925 6983TIP3 H175572 4.794 9.619 9.074 -1.6950 -0.7724 0.2235 6983TIP3 H275573 4.779 9.764 9.115 0.2207 -0.2547 -0.7486 6984TIP3 OH275574 1.258 1.000 13.104 -0.1341 -0.0626 0.6037 6984TIP3 H175575 1.314 0.969 13.033 -1.7250 -1.8929 0.0744 6984TIP3 H275576 1.312 0.991 13.183 0.5940 -1.0074 0.0193 6985TIP3 OH275577 0.131 9.558 12.957 0.2203 0.7494 0.5670 6985TIP3 H175578 0.149 9.624 12.890 -0.3058 1.0811 0.7446 6985TIP3 H275579 0.047 9.519 12.931 1.9460 -2.0924 -1.3110 6986TIP3 OH275580 2.773 9.831 7.885 -0.2850 0.2244 -0.0834 6986TIP3 H175581 2.853 9.883 7.878 -1.0745 1.3812 -1.0280 6986TIP3 H275582 2.713 9.871 7.821 -1.9049 -0.0423 1.1904 6987TIP3 OH275583 9.157 3.675 12.818 0.2509 0.2779 -0.2476 6987TIP3 H175584 9.218 3.602 12.806 -0.4368 -0.8308 2.2766 6987TIP3 H275585 9.070 3.634 12.817 -0.2114 1.2262 0.0146 6988TIP3 OH275586 10.026 11.542 9.041 0.3016 -0.3454 0.1130 6988TIP3 H175587 9.976 11.482 8.986 -0.8176 0.5787 0.0768 6988TIP3 H275588 9.963 11.610 9.066 1.6629 1.1437 -0.3382 6989TIP3 OH275589 11.346 9.473 9.621 0.2090 0.2596 0.5248 6989TIP3 H175590 11.328 9.540 9.687 0.2306 -0.2979 1.1037 6989TIP3 H275591 11.440 9.457 9.629 0.2195 0.2207 0.3259 6990TIP3 OH275592 10.345 2.129 9.214 0.2359 0.5103 -0.2674 6990TIP3 H175593 10.291 2.094 9.143 -0.2439 2.6243 -1.0059 6990TIP3 H275594 10.289 2.121 9.292 -0.6569 1.4556 -0.7851 6991TIP3 OH275595 0.137 10.004 13.364 0.2346 0.1969 -0.0471 6991TIP3 H175596 0.053 10.051 13.361 1.4893 2.5478 -2.6006 6991TIP3 H275597 0.135 9.949 13.285 1.5198 1.2308 -0.8427 6992TIP3 OH275598 8.460 9.242 11.841 0.1479 -0.1940 -0.3381 6992TIP3 H175599 8.419 9.313 11.791 1.2602 1.3065 0.7968 6992TIP3 H275600 8.387 9.185 11.865 -0.9863 1.2265 -0.2324 6993TIP3 OH275601 1.993 2.362 11.022 -0.2181 0.1905 0.0541 6993TIP3 H175602 2.035 2.388 11.103 0.3380 1.5255 -0.6325 6993TIP3 H275603 2.052 2.295 10.985 0.1271 0.4248 0.1835 6994TIP3 OH275604 3.991 11.221 8.430 0.3101 -0.3732 -0.4192 6994TIP3 H175605 4.018 11.235 8.521 0.6570 -1.1451 -0.3969 6994TIP3 H275606 3.908 11.173 8.437 -1.5495 2.5613 -0.4697 6995TIP3 OH275607 3.038 8.258 10.853 -0.1388 0.5824 0.2598 6995TIP3 H175608 3.022 8.352 10.855 -2.0683 0.3458 -1.6559 6995TIP3 H275609 3.079 8.242 10.768 -1.3702 -0.4837 -0.1691 6996TIP3 OH275610 6.771 6.239 9.534 -0.1692 -0.4302 -0.0978 6996TIP3 H175611 6.786 6.235 9.439 1.7787 -0.8890 0.2010 6996TIP3 H275612 6.775 6.148 9.563 -0.8448 -0.2968 0.4401 6997TIP3 OH275613 2.445 2.415 13.274 1.0400 0.0378 0.2360 6997TIP3 H175614 2.377 2.350 13.258 0.6516 -0.1750 2.5030 6997TIP3 H275615 2.486 2.427 13.188 0.7723 -2.7742 -0.3984 6998TIP3 OH275616 1.125 3.644 12.937 -0.1350 1.1008 -0.8077 6998TIP3 H175617 1.212 3.647 12.976 0.3027 0.4995 -1.7083 6998TIP3 H275618 1.065 3.648 13.012 0.6861 -0.4631 -0.0144 6999TIP3 OH275619 4.019 1.280 14.700 -0.3094 0.4760 0.5295 6999TIP3 H175620 4.009 1.355 14.760 0.3780 0.2050 0.9981 6999TIP3 H275621 3.963 1.212 14.737 1.2033 -0.1854 1.7196 7000TIP3 OH275622 5.331 3.996 12.433 0.0753 -0.3478 -0.1971 7000TIP3 H175623 5.417 4.028 12.406 0.0586 -0.1549 -0.0308 7000TIP3 H275624 5.321 3.913 12.387 -0.1135 0.1454 -1.0660 7001TIP3 OH275625 7.743 6.255 13.482 0.1615 0.7161 0.0777 7001TIP3 H175626 7.697 6.171 13.493 2.5443 -0.9396 -1.5744 7001TIP3 H275627 7.792 6.266 13.563 -0.7909 0.9830 0.6370 7002TIP3 OH275628 5.345 6.956 9.697 0.1872 0.4827 -0.6762 7002TIP3 H175629 5.380 7.041 9.722 -0.5343 0.4004 0.6982 7002TIP3 H275630 5.423 6.900 9.688 0.5184 0.3426 2.1384 7003TIP3 OH275631 11.037 9.894 11.459 0.2104 0.0185 0.0183 7003TIP3 H175632 10.996 9.977 11.437 1.0717 0.7359 1.0191 7003TIP3 H275633 10.971 9.828 11.440 -0.6328 0.9705 -0.3944 7004TIP3 OH275634 6.657 1.026 10.103 -1.1849 0.1754 -0.2906 7004TIP3 H175635 6.688 0.961 10.166 -1.0684 0.7003 0.2009 7004TIP3 H275636 6.702 1.107 10.127 -0.4992 0.2075 -1.5581 7005TIP3 OH275637 4.241 11.516 8.425 -0.4994 0.1968 0.0813 7005TIP3 H175638 4.178 11.494 8.494 -0.3714 1.4757 0.6177 7005TIP3 H275639 4.221 11.606 8.402 -0.5015 -0.1946 -1.5383 7006TIP3 OH275640 3.654 8.729 9.063 0.6698 0.3875 -0.3556 7006TIP3 H175641 3.733 8.681 9.088 -0.7437 -3.6878 -2.6961 7006TIP3 H275642 3.673 8.761 8.975 0.9509 2.8206 0.5213 7007TIP3 OH275643 6.039 11.084 8.653 0.3575 0.2600 -0.4129 7007TIP3 H175644 6.017 11.126 8.736 -3.5752 -0.1926 -1.0333 7007TIP3 H275645 6.041 11.156 8.590 0.8614 0.3082 -0.3475 7008TIP3 OH275646 4.346 6.935 10.757 -0.1160 0.9446 0.0887 7008TIP3 H175647 4.333 6.860 10.699 -0.0837 0.6604 0.4492 7008TIP3 H275648 4.419 6.983 10.718 1.5788 -0.5678 1.2206 7009TIP3 OH275649 6.674 8.988 7.726 0.3832 0.1126 0.1185 7009TIP3 H175650 6.626 8.964 7.646 0.5242 -0.8147 0.2962 7009TIP3 H275651 6.619 9.054 7.768 -1.0574 -1.3065 0.5934 7010TIP3 OH275652 5.094 9.726 8.280 -0.2394 0.0991 -0.0401 7010TIP3 H175653 5.002 9.722 8.252 -0.0717 1.2234 -0.8362 7010TIP3 H275654 5.142 9.683 8.210 -0.3470 -3.1914 1.7281 7011TIP3 OH275655 5.892 0.692 11.460 -0.1998 -0.0753 0.4991 7011TIP3 H175656 5.840 0.709 11.538 0.3424 1.0200 0.6341 7011TIP3 H275657 5.957 0.628 11.488 -0.2511 0.0214 0.8375 7012TIP3 OH275658 9.999 2.163 15.066 0.6191 -0.1519 -0.2032 7012TIP3 H175659 10.015 2.068 15.067 -1.7311 -0.6464 1.7140 7012TIP3 H275660 9.911 2.171 15.028 0.0721 1.0565 1.2326 7013TIP3 OH275661 0.940 1.620 8.912 -0.1743 -0.1164 0.1923 7013TIP3 H175662 0.859 1.585 8.876 -0.5862 -0.9818 1.8501 7013TIP3 H275663 0.927 1.715 8.912 -0.7332 -0.1869 -0.5436 7014TIP3 OH275664 1.512 10.352 8.845 0.2518 0.1262 -0.0514 7014TIP3 H175665 1.490 10.445 8.833 -1.3351 -0.4636 -2.4852 7014TIP3 H275666 1.537 10.322 8.757 -1.8424 -2.3263 0.0798 7015TIP3 OH275667 7.979 2.622 7.754 0.1119 -0.3392 -0.1168 7015TIP3 H175668 8.039 2.554 7.722 -0.8206 -1.2201 -0.0191 7015TIP3 H275669 8.016 2.703 7.719 1.9841 -0.7085 0.8363 7016TIP3 OH275670 4.835 8.370 9.376 -0.3499 0.3002 -0.3752 7016TIP3 H175671 4.861 8.286 9.339 1.5858 0.2733 0.9034 7016TIP3 H275672 4.766 8.349 9.440 1.6131 -0.6834 1.5421 7017TIP3 OH275673 2.523 8.892 9.624 0.2647 -0.3052 -0.0787 7017TIP3 H175674 2.607 8.893 9.578 0.7220 1.7614 0.6678 7017TIP3 H275675 2.508 8.984 9.648 -1.8116 -0.7507 0.5413 7018TIP3 OH275676 11.276 8.457 10.365 0.4633 -0.0212 0.1601 7018TIP3 H175677 11.182 8.450 10.347 0.5193 -1.5037 0.3428 7018TIP3 H275678 11.281 8.504 10.448 -0.1390 -0.2565 0.3348 7019TIP3 OH275679 4.326 11.438 7.799 0.1695 0.1018 -0.1117 7019TIP3 H175680 4.244 11.439 7.750 0.7726 -0.4276 -1.1787 7019TIP3 H275681 4.392 11.464 7.735 0.9582 -0.4283 0.4666 7020TIP3 OH275682 4.588 10.781 8.897 -0.2867 0.3846 0.1839 7020TIP3 H175683 4.562 10.699 8.939 3.1060 -0.0608 1.7855 7020TIP3 H275684 4.626 10.754 8.813 1.0594 0.2099 0.8195 7021TIP3 OH275685 8.105 10.597 12.307 -0.1919 -0.1719 -0.2501 7021TIP3 H175686 8.048 10.557 12.241 0.1116 -0.3091 -0.4326 7021TIP3 H275687 8.079 10.689 12.309 -0.1304 -0.1446 -0.6389 7022TIP3 OH275688 7.606 11.326 7.994 0.2321 0.2221 -0.2719 7022TIP3 H175689 7.602 11.363 8.082 -0.8457 -0.2074 -0.1254 7022TIP3 H275690 7.584 11.400 7.937 -1.5158 -0.0365 -0.0024 7023TIP3 OH275691 5.727 11.259 13.048 0.3291 0.5271 0.0122 7023TIP3 H175692 5.764 11.207 13.119 2.8142 1.8056 -0.2445 7023TIP3 H275693 5.659 11.312 13.090 -0.3858 -0.9191 0.7815 7024TIP3 OH275694 6.805 0.935 9.169 0.2215 0.1195 -0.1266 7024TIP3 H175695 6.826 0.895 9.253 0.8438 -0.4045 -0.5165 7024TIP3 H275696 6.753 1.012 9.191 0.5596 0.1109 0.7454 7025TIP3 OH275697 4.881 8.955 11.326 0.1034 0.0070 -0.1343 7025TIP3 H175698 4.917 8.866 11.322 -2.0218 -0.9727 1.1175 7025TIP3 H275699 4.889 8.988 11.236 0.7279 -1.5295 -0.6783 7026TIP3 OH275700 5.515 9.917 8.676 0.0144 -0.1009 0.8140 7026TIP3 H175701 5.591 9.904 8.733 0.7943 -0.7795 -0.3345 7026TIP3 H275702 5.512 9.837 8.623 -2.0126 -0.4654 1.3984 7027TIP3 OH275703 6.059 7.148 8.365 -0.6263 0.3885 0.9324 7027TIP3 H175704 6.126 7.081 8.368 -0.8408 0.2125 1.9867 7027TIP3 H275705 6.047 7.175 8.456 -1.5846 0.8082 0.6947 7028TIP3 OH275706 5.579 1.327 10.332 0.0651 0.3025 1.0015 7028TIP3 H175707 5.590 1.248 10.385 0.5405 -1.4152 -1.5006 7028TIP3 H275708 5.488 1.325 10.303 -1.5254 3.4745 4.8932 7029TIP3 OH275709 2.379 6.346 13.785 0.0564 -0.5790 -0.1887 7029TIP3 H175710 2.473 6.360 13.794 0.3068 -2.4345 0.6733 7029TIP3 H275711 2.351 6.408 13.718 1.1440 2.8194 2.2391 7030TIP3 OH275712 3.509 0.756 13.639 -0.5261 0.0630 -0.3410 7030TIP3 H175713 3.563 0.801 13.705 -0.1053 2.9589 -2.4767 7030TIP3 H275714 3.537 0.664 13.645 1.8552 0.7747 1.2604 7031TIP3 OH275715 5.537 7.025 9.154 0.1556 -0.1131 0.7384 7031TIP3 H175716 5.603 7.090 9.131 -0.6956 0.2346 -0.8379 7031TIP3 H275717 5.496 7.059 9.233 -0.1563 1.2076 0.0383 7032TIP3 OH275718 2.712 0.486 7.481 -0.0604 -0.4675 0.5714 7032TIP3 H175719 2.724 0.562 7.425 -0.8369 -0.9644 -0.3073 7032TIP3 H275720 2.776 0.497 7.551 2.1767 -0.6853 -1.3082 7033TIP3 OH275721 7.729 6.713 10.549 -0.2719 0.2788 -0.1811 7033TIP3 H175722 7.823 6.732 10.557 0.1593 -1.1652 -1.2324 7033TIP3 H275723 7.711 6.650 10.618 -0.0423 -0.7435 -1.0260 7034TIP3 OH275724 9.392 9.869 8.722 0.3306 -0.6412 0.0394 7034TIP3 H175725 9.304 9.834 8.707 -0.2106 0.9720 -0.7884 7034TIP3 H275726 9.385 9.962 8.699 1.8044 -0.0612 1.7507 7035TIP3 OH275727 4.304 7.318 8.750 -0.6708 0.7520 0.4996 7035TIP3 H175728 4.253 7.322 8.669 1.0733 -1.1921 -0.7985 7035TIP3 H275729 4.382 7.372 8.732 0.6698 -1.2243 0.0583 7036TIP3 OH275730 0.701 9.382 10.611 0.4693 -0.0889 -0.2177 7036TIP3 H175731 0.677 9.321 10.680 -1.1293 2.2463 1.4445 7036TIP3 H275732 0.618 9.410 10.574 1.1906 0.7014 -1.3027 7037TIP3 OH275733 8.139 0.962 11.562 0.1152 -0.2478 0.3528 7037TIP3 H175734 8.048 0.973 11.591 0.4339 1.2250 0.8473 7037TIP3 H275735 8.167 0.880 11.602 -0.3694 0.2997 1.8869 7038TIP3 OH275736 3.478 10.280 9.488 0.3344 -0.3657 0.3787 7038TIP3 H175737 3.407 10.314 9.433 2.0331 -0.4729 -2.0636 7038TIP3 H275738 3.457 10.187 9.500 -0.7185 -0.0550 1.0497 7039TIP3 OH275739 7.328 8.812 11.530 0.5290 0.3743 -0.3962 7039TIP3 H175740 7.301 8.778 11.445 -0.0130 0.0269 -0.0896 7039TIP3 H275741 7.415 8.847 11.515 0.7960 -0.4720 -0.8960 7040TIP3 OH275742 5.965 5.686 12.713 -0.4251 0.2836 -0.9396 7040TIP3 H175743 5.890 5.694 12.771 -0.4435 -0.6557 -0.8155 7040TIP3 H275744 5.968 5.769 12.666 -0.2483 1.1662 0.5688 7041TIP3 OH275745 3.647 7.777 7.410 0.1570 -0.1442 0.2623 7041TIP3 H175746 3.606 7.701 7.369 -0.0042 0.4047 -0.5979 7041TIP3 H275747 3.741 7.759 7.404 0.2329 0.7095 -1.9371 7042TIP3 OH275748 4.741 2.697 11.122 -0.2348 0.3011 -0.3694 7042TIP3 H175749 4.827 2.680 11.083 -1.0864 -1.5551 -1.6188 7042TIP3 H275750 4.724 2.790 11.104 0.0654 -0.1045 -3.2577 7043TIP3 OH275751 1.019 2.642 7.990 0.4311 -0.0045 -0.4252 7043TIP3 H175752 1.064 2.567 8.028 3.1557 1.3724 -0.6306 7043TIP3 H275753 0.967 2.678 8.061 0.9499 -0.7368 0.3462 7044TIP3 OH275754 10.248 2.503 9.250 0.1200 -0.3416 0.0833 7044TIP3 H175755 10.250 2.451 9.169 -0.3440 0.6604 -0.5937 7044TIP3 H275756 10.338 2.534 9.261 0.5445 -1.7645 0.8340 7045TIP3 OH275757 1.409 8.810 9.074 0.0444 -0.2885 0.1746 7045TIP3 H175758 1.317 8.793 9.095 0.0087 0.3268 0.5622 7045TIP3 H275759 1.457 8.739 9.115 -0.2991 -0.9196 -0.4921 7046TIP3 OH275760 10.119 8.739 12.817 0.3706 -0.2087 -0.3580 7046TIP3 H175761 10.189 8.697 12.866 1.0608 0.1791 -0.9994 7046TIP3 H275762 10.077 8.667 12.769 0.2060 -0.4661 0.1601 7047TIP3 OH275763 8.686 0.584 11.630 0.4985 -0.6290 0.5227 7047TIP3 H175764 8.761 0.576 11.571 -0.3049 -2.6039 -0.3112 7047TIP3 H275765 8.609 0.574 11.574 -0.3094 -1.5382 1.7345 7048TIP3 OH275766 4.399 0.997 10.583 0.6263 0.3178 -0.2089 7048TIP3 H175767 4.326 1.006 10.522 0.3634 1.1003 0.2050 7048TIP3 H275768 4.358 0.965 10.664 0.7798 0.5154 -0.0537 7049TIP3 OH275769 4.512 11.551 8.553 0.7223 0.6815 -0.1041 7049TIP3 H175770 4.534 11.587 8.639 0.6598 -2.1044 1.2027 7049TIP3 H275771 4.423 11.515 8.564 0.9618 -0.2860 -1.1105 7050TIP3 OH275772 7.307 9.736 11.525 -0.6054 -0.0024 0.0477 7050TIP3 H175773 7.261 9.652 11.525 0.9774 -0.9172 0.6631 7050TIP3 H275774 7.377 9.726 11.461 0.9757 0.0006 1.6818 7051TIP3 OH275775 2.943 7.725 9.569 0.3589 -0.0055 0.5504 7051TIP3 H175776 2.898 7.774 9.637 -1.4257 1.2016 -1.3691 7051TIP3 H275777 2.879 7.660 9.540 0.2426 0.8750 -1.3447 7052TIP3 OH275778 1.209 8.134 13.882 0.0461 -0.6150 0.7177 7052TIP3 H175779 1.199 8.068 13.814 2.0174 -1.1275 0.8696 7052TIP3 H275780 1.300 8.163 13.875 -0.6317 1.7781 0.9522 7053TIP3 OH275781 2.172 5.191 9.191 -0.4549 0.4217 -0.3851 7053TIP3 H175782 2.226 5.263 9.222 0.3797 0.3362 -1.5871 7053TIP3 H275783 2.202 5.115 9.240 -1.5146 0.9063 1.0773 7054TIP3 OH275784 1.666 11.400 10.362 -0.3324 -0.2494 0.4016 7054TIP3 H175785 1.725 11.446 10.422 0.7917 0.9286 -1.5149 7054TIP3 H275786 1.719 11.330 10.324 -0.6760 -0.2453 -0.0984 7055TIP3 OH275787 9.356 1.004 13.510 -0.1330 -0.6806 0.7609 7055TIP3 H175788 9.341 1.016 13.604 -0.4391 -2.3086 0.9469 7055TIP3 H275789 9.404 0.922 13.503 -0.3967 -0.7509 -0.5288 7056TIP3 OH275790 3.231 4.515 14.709 -0.3240 -0.0013 -0.2237 7056TIP3 H175791 3.215 4.431 14.666 1.3794 -0.0731 -0.8064 7056TIP3 H275792 3.272 4.569 14.641 1.5995 0.1879 0.9843 7057TIP3 OH275793 8.302 9.686 10.298 0.2889 -0.2873 0.5045 7057TIP3 H175794 8.397 9.687 10.303 0.3243 0.9571 -0.1075 7057TIP3 H275795 8.282 9.707 10.207 -0.5635 -0.2043 0.7012 7058TIP3 OH275796 3.393 1.690 15.033 -0.0507 0.2522 -0.0703 7058TIP3 H175797 3.380 1.784 15.044 0.8080 0.5616 -1.4634 7058TIP3 H275798 3.453 1.666 15.104 -1.5940 0.3823 1.3428 7059TIP3 OH275799 11.078 9.206 8.954 -0.1566 -0.0611 -0.5214 7059TIP3 H175800 11.100 9.158 9.034 0.6420 -0.6288 -1.0688 7059TIP3 H275801 11.101 9.147 8.883 1.2311 1.2488 -1.2370 7060TIP3 OH275802 0.552 1.290 10.249 -0.1471 -0.3349 0.2204 7060TIP3 H175803 0.517 1.319 10.165 -1.1081 -0.8170 0.4407 7060TIP3 H275804 0.490 1.223 10.279 0.3469 -0.3801 1.1726 7061TIP3 OH275805 1.482 4.315 13.298 0.0720 -0.3772 0.0886 7061TIP3 H175806 1.490 4.243 13.361 1.9542 -0.8499 -0.6321 7061TIP3 H275807 1.395 4.351 13.314 -0.2708 -1.7583 1.5905 7062TIP3 OH275808 0.847 7.783 14.074 0.5678 0.3363 0.7746 7062TIP3 H175809 0.793 7.843 14.125 0.3692 1.2233 -0.4411 7062TIP3 H275810 0.784 7.730 14.026 0.7456 1.5040 -0.8005 7063TIP3 OH275811 4.049 3.052 8.935 0.2749 -0.2094 0.5759 7063TIP3 H175812 4.042 2.961 8.962 1.1789 -0.0183 1.5282 7063TIP3 H275813 3.959 3.086 8.940 0.1177 -0.7260 1.4064 7064TIP3 OH275814 9.982 4.044 11.639 -0.0853 -0.1365 -0.0492 7064TIP3 H175815 9.996 4.121 11.694 1.2592 -0.0183 -0.5174 7064TIP3 H275816 9.900 4.061 11.595 1.1332 2.0131 -1.6740 7065TIP3 OH275817 1.973 11.429 12.869 0.3234 -0.1396 -0.5070 7065TIP3 H175818 1.983 11.479 12.788 0.3081 0.0664 -0.3827 7065TIP3 H275819 1.905 11.365 12.849 2.8290 -2.5993 -1.8712 7066TIP3 OH275820 0.542 0.297 8.772 0.0148 -0.3679 -0.7913 7066TIP3 H175821 0.573 0.217 8.730 0.9151 -0.5659 0.2111 7066TIP3 H275822 0.496 0.344 8.702 2.3371 -0.1828 -2.2917 7067TIP3 OH275823 1.796 1.569 8.162 -0.1813 0.0907 0.3607 7067TIP3 H175824 1.829 1.481 8.144 -1.2902 -0.2637 0.0249 7067TIP3 H275825 1.871 1.626 8.146 0.6038 -0.7960 0.7602 7068TIP3 OH275826 9.822 8.594 12.361 -0.4271 0.2644 -0.4831 7068TIP3 H175827 9.744 8.560 12.404 -0.0098 0.0170 0.0974 7068TIP3 H275828 9.814 8.689 12.368 -0.2977 0.2272 0.2882 7069TIP3 OH275829 0.284 8.287 12.997 -0.1550 0.5739 0.6482 7069TIP3 H175830 0.223 8.219 12.970 -1.5299 2.0832 -0.2268 7069TIP3 H275831 0.295 8.274 13.091 -1.8785 0.2823 0.8356 7070TIP3 OH275832 3.847 1.101 11.218 0.3470 0.4292 -0.0722 7070TIP3 H175833 3.772 1.042 11.223 -1.6483 2.6747 -1.3371 7070TIP3 H275834 3.897 1.071 11.143 0.8779 -1.2106 0.8944 7071TIP3 OH275835 2.335 1.188 7.306 0.0291 -0.5459 -0.0429 7071TIP3 H175836 2.267 1.252 7.325 -0.8956 -1.4517 -0.2132 7071TIP3 H275837 2.296 1.104 7.331 1.5176 -0.9689 0.9955 7072TIP3 OH275838 8.558 0.466 12.130 0.0139 -0.2404 0.0995 7072TIP3 H175839 8.519 0.401 12.189 -1.5638 -0.1660 -0.8042 7072TIP3 H275840 8.642 0.428 12.105 -0.5380 -1.5822 0.1949 7073TIP3 OH275841 2.039 8.134 9.524 0.0664 -0.2381 0.2969 7073TIP3 H175842 1.959 8.087 9.545 -0.8547 0.6590 -1.0096 7073TIP3 H275843 2.081 8.082 9.455 0.6985 -0.7712 1.0628 7074TIP3 OH275844 5.375 5.333 15.744 -0.3463 -0.4630 0.0431 7074TIP3 H175845 5.303 5.325 15.682 -1.1995 0.5150 0.8477 7074TIP3 H275846 5.453 5.309 15.695 -0.8886 0.9790 -1.6404 7075TIP3 OH275847 3.562 10.283 13.541 0.1652 -0.5624 -0.2715 7075TIP3 H175848 3.519 10.347 13.598 -1.7857 -0.0697 -2.1530 7075TIP3 H275849 3.572 10.328 13.457 1.4902 -1.7816 -0.8224 7076TIP3 OH275850 2.282 10.931 9.019 0.3152 -0.6048 -0.3961 7076TIP3 H175851 2.195 10.930 8.978 -0.1371 -1.0643 0.5522 7076TIP3 H275852 2.272 10.989 9.094 1.5724 1.5641 -1.7971 7077TIP3 OH275853 2.508 4.518 9.939 -0.1852 -0.6915 -0.2502 7077TIP3 H175854 2.423 4.550 9.909 -1.4997 -0.1619 3.4943 7077TIP3 H275855 2.500 4.423 9.940 -0.7586 -0.6432 0.1012 7078TIP3 OH275856 5.498 5.785 7.462 -0.1349 -0.4484 0.2853 7078TIP3 H175857 5.411 5.823 7.472 -0.7419 -2.1254 2.1284 7078TIP3 H275858 5.553 5.857 7.434 -1.7886 1.0391 0.6925 7079TIP3 OH275859 2.620 9.308 8.585 0.4778 -0.3411 -0.0480 7079TIP3 H175860 2.565 9.342 8.656 1.1201 0.4991 0.0567 7079TIP3 H275861 2.557 9.278 8.520 -0.1162 -0.0551 0.3783 7080TIP3 OH275862 0.904 4.884 11.623 0.0987 0.4882 -0.4945 7080TIP3 H175863 0.956 4.927 11.691 -0.0794 -1.4008 0.9355 7080TIP3 H275864 0.858 4.955 11.578 0.6304 1.8480 1.0344 7081TIP3 OH275865 6.698 3.581 14.216 0.4830 0.4749 0.0134 7081TIP3 H175866 6.736 3.521 14.151 0.9275 0.9575 -0.1813 7081TIP3 H275867 6.687 3.527 14.295 -1.5913 -0.5474 -0.9093 7082TIP3 OH275868 7.741 8.795 9.768 -0.1714 -0.1976 0.1421 7082TIP3 H175869 7.729 8.813 9.674 0.7226 0.8459 0.2044 7082TIP3 H275870 7.831 8.822 9.786 -0.2545 -0.6163 1.2611 7083TIP3 OH275871 2.252 2.182 11.820 -0.6868 -0.2452 -0.0938 7083TIP3 H175872 2.274 2.132 11.899 1.4520 1.8277 0.7650 7083TIP3 H275873 2.225 2.268 11.853 0.4127 0.7291 -1.5537 7084TIP3 OH275874 1.272 11.128 8.599 -0.0196 -0.3145 -0.0951 7084TIP3 H175875 1.247 11.133 8.691 1.1618 -1.1796 0.2858 7084TIP3 H275876 1.197 11.087 8.556 0.3554 -2.1162 0.8844 7085TIP3 OH275877 6.165 10.203 8.154 0.6252 -0.2138 0.6558 7085TIP3 H175878 6.127 10.270 8.210 1.9535 0.5465 0.6927 7085TIP3 H275879 6.203 10.252 8.081 -0.1277 -1.0989 -0.3624 7086TIP3 OH275880 3.815 10.809 9.052 -0.6241 0.2743 0.0371 7086TIP3 H175881 3.836 10.731 8.999 0.9599 1.2234 -0.7911 7086TIP3 H275882 3.735 10.843 9.013 -0.4407 -0.0375 -0.6291 7087TIP3 OH275883 9.982 10.655 10.725 -0.3866 0.0095 0.1429 7087TIP3 H175884 9.889 10.643 10.707 -0.0384 -1.9713 -0.5917 7087TIP3 H275885 9.996 10.614 10.810 -0.4927 2.0542 1.2191 7088TIP3 OH275886 3.995 6.748 10.115 0.2702 0.7677 -0.6150 7088TIP3 H175887 3.918 6.718 10.067 -0.0399 0.7294 -0.1022 7088TIP3 H275888 4.066 6.690 10.086 -0.3751 -0.6800 0.5771 7089TIP3 OH275889 1.274 0.344 11.116 0.2654 0.1648 -0.1007 7089TIP3 H175890 1.281 0.322 11.023 -0.2916 -2.0785 0.3323 7089TIP3 H275891 1.339 0.414 11.130 2.1857 -1.2229 -1.6414 7090TIP3 OH275892 11.530 11.013 13.285 -0.6330 0.2465 0.0281 7090TIP3 H175893 11.611 11.021 13.337 1.6335 -1.9700 -2.7984 7090TIP3 H275894 11.509 11.102 13.259 1.2527 0.8704 0.4371 7091TIP3 OH275895 8.802 8.224 7.608 -0.3812 -0.1315 0.2988 7091TIP3 H175896 8.742 8.151 7.625 1.0620 -1.1723 1.1775 7091TIP3 H275897 8.759 8.274 7.538 -1.1273 -2.1871 -0.8218 7092TIP3 OH275898 6.165 7.476 14.126 0.4141 0.5667 0.5456 7092TIP3 H175899 6.169 7.423 14.046 1.9496 0.0607 0.9334 7092TIP3 H275900 6.098 7.433 14.180 -0.5851 0.8715 -0.4070 7093TIP3 OH275901 3.192 0.112 14.225 -0.7919 -0.3418 0.0189 7093TIP3 H175902 3.270 0.076 14.181 -0.1799 0.7396 0.1987 7093TIP3 H275903 3.227 0.165 14.296 -1.5463 2.2764 -1.4284 7094TIP3 OH275904 2.969 7.303 10.691 0.2786 -0.0732 -0.1601 7094TIP3 H175905 3.038 7.253 10.735 1.4551 0.8880 -0.8451 7094TIP3 H275906 2.887 7.266 10.724 1.1184 -0.9892 0.9680 7095TIP3 OH275907 0.408 2.613 8.274 0.0937 -0.4363 -0.0317 7095TIP3 H175908 0.313 2.617 8.269 0.1034 -1.5377 -2.8448 7095TIP3 H275909 0.437 2.701 8.248 -0.1088 0.1267 1.5451 7096TIP3 OH275910 11.222 7.206 13.025 0.9113 -0.5566 0.2280 7096TIP3 H175911 11.258 7.132 13.074 1.8103 -0.8883 -0.8866 7096TIP3 H275912 11.129 7.184 13.016 0.6137 -0.2529 2.1350 7097TIP3 OH275913 6.482 5.421 9.909 -0.5941 -0.3546 -0.3808 7097TIP3 H175914 6.484 5.516 9.902 1.0678 -0.2762 0.7496 7097TIP3 H275915 6.417 5.394 9.843 -2.0403 1.6073 0.1330 7098TIP3 OH275916 9.617 0.399 12.557 0.4154 0.0841 -0.4580 7098TIP3 H175917 9.599 0.394 12.463 1.2717 -1.2640 -0.5757 7098TIP3 H275918 9.619 0.307 12.586 2.4032 0.3566 0.4169 7099TIP3 OH275919 2.547 10.067 9.841 0.3966 0.4539 0.3958 7099TIP3 H175920 2.569 10.158 9.819 -1.1422 0.8044 0.1890 7099TIP3 H275921 2.575 10.016 9.765 -1.6401 1.2057 -0.9524 7100TIP3 OH275922 5.835 10.814 10.927 -0.2593 0.2923 0.6470 7100TIP3 H175923 5.832 10.718 10.922 -1.2737 0.3301 0.3436 7100TIP3 H275924 5.789 10.836 11.008 -1.2905 0.5791 -0.0057 7101TIP3 OH275925 5.313 3.538 12.151 0.2124 0.1449 0.0221 7101TIP3 H175926 5.311 3.482 12.229 0.2551 -3.2124 -2.1495 7101TIP3 H275927 5.233 3.514 12.103 2.0291 -0.8819 -2.7397 7102TIP3 OH275928 6.528 11.201 9.017 -0.2823 -0.1439 0.2485 7102TIP3 H175929 6.608 11.248 8.993 -0.7950 0.2555 -0.6935 7102TIP3 H275930 6.539 11.182 9.110 0.1100 1.5024 0.5674 7103TIP3 OH275931 3.250 4.171 8.497 -0.2353 0.0005 -0.5030 7103TIP3 H175932 3.262 4.081 8.529 -2.0137 -0.2256 -0.3403 7103TIP3 H275933 3.295 4.173 8.412 1.0970 -0.5784 0.1599 7104TIP3 OH275934 9.040 9.974 13.324 -0.0130 0.4016 -0.2433 7104TIP3 H175935 8.975 10.010 13.385 -0.8646 -1.2472 -0.1213 7104TIP3 H275936 9.124 10.001 13.360 -0.5558 0.8261 0.7525 7105TIP3 OH275937 5.716 1.351 10.607 0.0240 -0.0158 -0.0096 7105TIP3 H175938 5.653 1.389 10.546 -0.2213 0.2510 0.4042 7105TIP3 H275939 5.792 1.410 10.603 0.0655 -0.0832 -0.1749 7106TIP3 OH275940 0.816 2.148 13.068 0.2566 -0.1346 -0.3147 7106TIP3 H175941 0.728 2.113 13.053 0.4352 -0.8257 0.1411 7106TIP3 H275942 0.850 2.094 13.140 1.0467 0.1329 -0.4807 7107TIP3 OH275943 4.147 4.223 13.084 -0.0202 -0.0478 0.3907 7107TIP3 H175944 4.202 4.296 13.053 0.6548 -0.7879 -0.1935 7107TIP3 H275945 4.202 4.146 13.073 -1.0625 -0.7662 0.1457 7108TIP3 OH275946 5.856 9.856 7.105 0.5180 0.1616 -0.0714 7108TIP3 H175947 5.901 9.937 7.080 0.2552 0.4373 0.3260 7108TIP3 H275948 5.848 9.807 7.024 0.5975 0.5818 -0.3388 7109TIP3 OH275949 11.513 5.747 10.004 0.3779 0.0719 -0.5006 7109TIP3 H175950 11.481 5.802 10.075 1.2274 -1.1600 0.9040 7109TIP3 H275951 11.435 5.704 9.969 -0.0026 0.3762 -0.0306 7110TIP3 OH275952 10.195 0.980 13.451 0.3859 0.5231 0.3322 7110TIP3 H175953 10.136 1.055 13.457 0.8172 0.8134 1.0368 7110TIP3 H275954 10.163 0.920 13.518 -0.0911 -0.0374 -0.3731 7111TIP3 OH275955 4.290 8.403 9.715 -0.3591 0.0908 -0.7064 7111TIP3 H175956 4.240 8.445 9.645 0.0943 0.2529 -0.9333 7111TIP3 H275957 4.313 8.474 9.775 0.7645 0.2393 -1.3056 7112TIP3 OH275958 1.969 2.399 8.255 0.6106 -0.0337 0.2218 7112TIP3 H175959 1.895 2.457 8.271 -0.8148 -1.3640 -1.1040 7112TIP3 H275960 2.046 2.456 8.257 -0.2385 1.1681 3.0792 7113TIP3 OH275961 7.547 1.572 10.425 -0.6889 0.0802 -0.1069 7113TIP3 H175962 7.459 1.601 10.401 -0.5580 1.1393 0.6375 7113TIP3 H275963 7.602 1.648 10.411 0.0348 -0.4246 -0.0661 7114TIP3 OH275964 3.511 9.084 12.213 0.3176 0.4710 0.0828 7114TIP3 H175965 3.539 9.046 12.129 -0.4416 0.0157 0.0217 7114TIP3 H275966 3.465 9.013 12.257 -0.5196 1.1088 0.2691 7115TIP3 OH275967 3.356 7.749 10.899 0.1833 -0.0152 0.1050 7115TIP3 H175968 3.301 7.674 10.877 -0.6757 -0.2284 2.6144 7115TIP3 H275969 3.444 7.722 10.873 -0.7569 0.5074 -4.4037 7116TIP3 OH275970 6.917 2.935 10.098 0.2725 -0.0466 -0.4006 7116TIP3 H175971 7.006 2.939 10.134 0.1352 1.1610 -0.1316 7116TIP3 H275972 6.919 2.995 10.024 -0.3888 0.1963 -0.2278 7117TIP3 OH275973 3.924 8.204 7.426 -0.6539 0.5998 0.0497 7117TIP3 H175974 3.967 8.119 7.421 -0.6216 0.6132 0.1064 7117TIP3 H275975 3.871 8.199 7.505 -1.6277 0.1764 -0.6105 7118TIP3 OH275976 6.905 4.573 9.425 -0.1999 0.1468 -0.1314 7118TIP3 H175977 6.998 4.589 9.408 -0.0806 -0.8064 -0.4157 7118TIP3 H275978 6.863 4.657 9.410 0.7484 0.8569 0.9899 7119TIP3 OH275979 7.807 6.928 10.903 0.6111 -0.0830 -0.8723 7119TIP3 H175980 7.874 6.864 10.925 -0.2388 -1.0562 -1.0027 7119TIP3 H275981 7.823 7.001 10.962 2.0526 -0.0939 -1.2111 7120TIP3 OH275982 1.597 11.432 9.836 -0.4443 0.0586 -0.0728 7120TIP3 H175983 1.605 11.460 9.927 0.9884 -1.4804 0.3042 7120TIP3 H275984 1.575 11.513 9.789 -0.4567 1.0242 1.5076 7121TIP3 OH275985 1.279 6.967 11.041 -0.4124 0.6263 0.0090 7121TIP3 H175986 1.344 6.975 11.112 -0.3344 -1.0430 0.1548 7121TIP3 H275987 1.325 7.002 10.964 0.7071 -0.5590 0.1005 7122TIP3 OH275988 4.087 8.172 9.694 -0.3614 0.1150 0.1928 7122TIP3 H175989 4.070 8.134 9.608 0.0505 -2.1405 1.0304 7122TIP3 H275990 4.139 8.250 9.676 1.2885 -1.2846 -1.5630 7123TIP3 OH275991 11.305 1.917 9.210 0.6629 -0.3401 -0.8380 7123TIP3 H175992 11.232 1.869 9.170 0.2802 -0.9855 0.5944 7123TIP3 H275993 11.382 1.863 9.191 0.3659 -1.0626 -0.0413 7124TIP3 OH275994 2.055 2.290 11.500 0.1690 0.0022 0.2468 7124TIP3 H175995 2.033 2.204 11.535 0.8828 0.8700 3.1672 7124TIP3 H275996 2.146 2.305 11.527 -0.1163 1.8690 0.3510 7125TIP3 OH275997 8.883 4.447 12.030 -0.2883 -0.3036 -0.1190 7125TIP3 H175998 8.913 4.535 12.008 0.8661 -0.8681 -0.8878 7125TIP3 H275999 8.789 4.448 12.010 -0.3933 0.8934 0.3665 7126TIP3 OH276000 6.025 9.750 9.346 -0.2707 -0.0153 0.2392 7126TIP3 H176001 6.095 9.758 9.281 -1.2316 -1.6703 -1.0807 7126TIP3 H276002 6.049 9.811 9.415 2.0317 0.0732 -0.5638 7127TIP3 OH276003 9.814 0.956 7.792 -0.0729 -0.0905 0.2344 7127TIP3 H176004 9.868 0.937 7.716 -1.4707 1.7597 -1.3309 7127TIP3 H276005 9.769 0.874 7.812 0.6479 -0.7099 -0.6397 7128TIP3 OH276006 8.070 10.994 10.462 -0.2318 0.4335 0.2945 7128TIP3 H176007 8.076 11.073 10.408 -0.9452 1.3291 1.4703 7128TIP3 H276008 8.087 11.025 10.551 1.4172 -1.0952 0.5625 7129TIP3 OH276009 5.774 6.719 10.486 -0.2083 0.0098 -0.2487 7129TIP3 H176010 5.695 6.730 10.538 -0.3428 1.0286 -0.6441 7129TIP3 H276011 5.744 6.672 10.407 -0.4616 0.5700 -0.4892 7130TIP3 OH276012 1.812 0.296 13.275 -0.3124 -0.2784 0.0895 7130TIP3 H176013 1.894 0.291 13.226 -0.5022 -1.2858 -0.1329 7130TIP3 H276014 1.810 0.386 13.309 0.7418 -0.1577 -0.1407 7131TIP3 OH276015 3.314 7.230 9.248 -0.3491 0.0167 -0.0007 7131TIP3 H176016 3.348 7.264 9.330 0.6291 0.9511 -0.7618 7131TIP3 H276017 3.277 7.145 9.270 0.9794 -0.2888 1.1934 7132TIP3 OH276018 6.308 9.815 11.042 -0.2711 -0.1590 -0.6904 7132TIP3 H176019 6.295 9.904 11.009 -0.2410 -0.2514 -0.9510 7132TIP3 H276020 6.400 9.796 11.022 0.6646 0.9060 2.1042 7133TIP3 OH276021 8.374 6.067 13.531 0.0504 -0.0017 0.4346 7133TIP3 H176022 8.364 5.990 13.587 -3.1706 0.2572 0.4306 7133TIP3 H276023 8.332 6.043 13.449 0.8416 1.0929 -0.3336 7134TIP3 OH276024 0.893 8.384 12.944 0.5238 0.0061 0.4536 7134TIP3 H176025 0.817 8.359 12.890 1.0341 3.4196 -2.1725 7134TIP3 H276026 0.860 8.453 13.002 1.0779 -0.2694 1.1126 7135TIP3 OH276027 3.081 8.152 8.366 -0.3316 0.0854 0.2741 7135TIP3 H176028 3.065 8.078 8.308 1.4729 1.0670 -1.6020 7135TIP3 H276029 2.993 8.183 8.389 -1.1485 -2.7606 1.4312 7136TIP3 OH276030 4.438 3.394 11.148 0.2088 -0.4940 -0.5286 7136TIP3 H176031 4.424 3.316 11.093 -0.5273 -0.2730 -0.6681 7136TIP3 H276032 4.479 3.457 11.089 -0.6954 -0.2131 -0.8853 7137TIP3 OH276033 3.177 8.519 13.069 -0.1630 -0.2276 -0.2720 7137TIP3 H176034 3.254 8.526 13.125 0.3291 -0.4223 -0.9234 7137TIP3 H276035 3.161 8.608 13.038 -1.3323 0.1852 1.3287 7138TIP3 OH276036 2.671 6.538 14.069 -0.1880 -0.0873 0.3053 7138TIP3 H176037 2.760 6.548 14.102 0.3028 0.3340 -1.0894 7138TIP3 H276038 2.670 6.451 14.030 -0.0298 0.3390 -0.6810 7139TIP3 OH276039 4.650 3.534 11.038 0.5357 0.2808 0.1301 7139TIP3 H176040 4.720 3.590 11.004 2.0748 -1.8808 -0.4697 7139TIP3 H276041 4.617 3.487 10.961 1.3289 -1.7503 0.9499 7140TIP3 OH276042 7.381 1.392 13.007 0.1308 -0.6743 0.2617 7140TIP3 H176043 7.446 1.338 12.962 1.0192 1.2376 -0.8548 7140TIP3 H276044 7.432 1.450 13.064 -0.6688 0.0369 0.2753 7141TIP3 OH276045 2.621 9.595 9.669 -0.2678 -0.6055 -0.1282 7141TIP3 H176046 2.649 9.519 9.721 -0.7855 0.3196 1.6089 7141TIP3 H276047 2.701 9.644 9.653 -0.2450 -0.2405 0.9760 7142TIP3 OH276048 7.976 3.034 7.442 0.0223 0.3997 0.4656 7142TIP3 H176049 7.939 3.078 7.365 1.8783 1.7872 0.2839 7142TIP3 H276050 7.940 2.946 7.439 -2.0388 1.2055 -0.4802 7143TIP3 OH276051 6.402 9.366 11.781 -0.2469 -0.6076 -0.3801 7143TIP3 H176052 6.444 9.284 11.754 -0.4466 -0.8675 0.0919 7143TIP3 H276053 6.310 9.343 11.791 0.0773 -1.0483 2.4505 7144TIP3 OH276054 2.308 7.881 12.327 0.1161 -0.2672 0.0880 7144TIP3 H176055 2.250 7.860 12.400 2.1230 -1.0362 1.5372 7144TIP3 H276056 2.288 7.815 12.261 -0.4109 -0.7407 0.7066 7145TIP3 OH276057 10.559 0.545 11.146 0.2412 -0.1709 0.9036 7145TIP3 H176058 10.643 0.571 11.183 -0.2749 -0.0496 2.0527 7145TIP3 H276059 10.536 0.616 11.086 1.4802 -0.7618 -0.3230 7146TIP3 OH276060 10.563 0.618 9.473 0.8525 -0.1658 0.0064 7146TIP3 H176061 10.489 0.661 9.431 1.7975 1.0840 -0.4234 7146TIP3 H276062 10.537 0.526 9.478 -0.6156 0.2009 -0.3637 7147TIP3 OH276063 1.799 4.550 9.211 0.4574 -0.1233 0.6617 7147TIP3 H176064 1.737 4.521 9.145 0.6907 -0.1675 0.4582 7147TIP3 H276065 1.882 4.557 9.164 0.7681 -0.7946 1.1042 7148TIP3 OH276066 3.008 8.008 12.445 -0.3929 0.3106 0.3428 7148TIP3 H176067 2.914 8.009 12.463 -0.3455 0.6532 0.5796 7148TIP3 H276068 3.015 8.021 12.351 -0.6240 -0.8748 0.1439 7149TIP3 OH276069 8.901 5.431 11.522 0.1537 -0.3817 0.5346 7149TIP3 H176070 8.996 5.441 11.517 0.3258 -2.1610 -0.7096 7149TIP3 H276071 8.888 5.357 11.581 -0.5107 0.2498 1.2038 7150TIP3 OH276072 6.810 6.840 9.238 0.0557 0.1554 -0.2358 7150TIP3 H176073 6.815 6.811 9.147 0.8069 0.6603 -0.3713 7150TIP3 H276074 6.786 6.933 9.233 0.4577 0.2801 0.0577 7151TIP3 OH276075 6.816 10.857 14.072 -0.0836 -0.1419 -0.1736 7151TIP3 H176076 6.887 10.876 14.011 1.5622 -1.0900 1.3519 7151TIP3 H276077 6.769 10.784 14.032 -0.0166 0.2945 -1.0655 7152TIP3 OH276078 2.024 9.030 9.107 -0.4711 -0.0757 -0.3709 7152TIP3 H176079 2.119 9.015 9.104 -0.4767 -0.1078 -0.3954 7152TIP3 H276080 1.989 8.955 9.155 -0.1473 1.5834 2.7484 7153TIP3 OH276081 5.545 1.205 11.541 -0.0035 -0.7288 -0.8070 7153TIP3 H176082 5.583 1.199 11.453 0.2236 -1.6902 -0.6568 7153TIP3 H276083 5.470 1.146 11.538 -1.6960 1.3169 -1.1762 7154TIP3 OH276084 1.041 6.708 12.553 -0.5064 0.0432 -0.2716 7154TIP3 H176085 1.009 6.763 12.625 0.3353 0.0768 0.0847 7154TIP3 H276086 0.975 6.719 12.484 -1.0537 0.4221 0.2972 7155TIP3 OH276087 9.424 0.532 8.362 0.1633 0.2403 0.2886 7155TIP3 H176088 9.355 0.557 8.423 1.2821 3.5377 0.3897 7155TIP3 H276089 9.505 0.561 8.403 1.4518 -1.6010 -0.7815 7156TIP3 OH276090 4.092 9.515 11.276 0.0692 0.1722 -0.4816 7156TIP3 H176091 4.033 9.548 11.209 2.1601 1.4631 -1.7727 7156TIP3 H276092 4.170 9.487 11.229 0.8520 -0.7447 1.2415 7157TIP3 OH276093 5.029 10.613 11.477 0.2433 -0.3464 0.3561 7157TIP3 H176094 5.011 10.680 11.411 0.3229 -0.3058 0.3754 7157TIP3 H276095 4.976 10.537 11.450 2.7323 -1.5114 -1.6491 7158TIP3 OH276096 0.837 2.946 8.561 -0.7127 0.0251 0.1547 7158TIP3 H176097 0.752 2.979 8.590 -1.2399 -2.0868 1.2222 7158TIP3 H276098 0.817 2.865 8.513 0.6653 -0.2765 0.0282 7159TIP3 OH276099 10.893 8.745 11.429 -0.0117 -0.2834 -0.1099 7159TIP3 H176100 10.921 8.718 11.341 -0.2530 0.0478 -0.2894 7159TIP3 H276101 10.830 8.815 11.414 -0.3268 -0.4707 0.3196 7160TIP3 OH276102 4.773 2.387 14.137 -0.4253 0.1555 -0.4877 7160TIP3 H176103 4.833 2.313 14.124 -0.2156 0.3185 -0.4503 7160TIP3 H276104 4.737 2.405 14.050 -0.1890 0.2539 -0.5657 7161TIP3 OH276105 4.981 10.151 7.463 -0.0562 0.7115 -0.7277 7161TIP3 H176106 5.042 10.119 7.530 -2.8720 -0.7465 1.3512 7161TIP3 H276107 4.993 10.091 7.390 1.5186 0.9560 -0.7123 7162TIP3 OH276108 4.566 2.922 8.983 -0.1224 -0.3878 0.5805 7162TIP3 H176109 4.506 2.972 9.039 1.0655 -0.5127 2.0216 7162TIP3 H276110 4.619 2.870 9.044 1.9976 0.3154 -0.5355 7163TIP3 OH276111 1.431 5.415 10.893 -0.1260 -0.7736 -0.0023 7163TIP3 H176112 1.476 5.351 10.839 0.8997 -0.0587 -0.0118 7163TIP3 H276113 1.338 5.392 10.885 0.1426 -1.6229 -0.8141 7164TIP3 OH276114 3.899 6.713 9.393 0.5563 -0.3625 -0.2577 7164TIP3 H176115 3.975 6.713 9.452 0.7589 -0.0360 -0.5126 7164TIP3 H276116 3.825 6.736 9.449 0.8826 0.8338 -0.2848 7165TIP3 OH276117 2.044 6.517 8.654 0.3877 -0.0643 0.1681 7165TIP3 H176118 1.953 6.540 8.635 0.3447 -0.8800 -0.6404 7165TIP3 H276119 2.073 6.468 8.578 0.5779 -2.4017 1.6383 7166TIP3 OH276120 11.531 8.360 14.586 0.0607 -0.3435 0.3880 7166TIP3 H176121 11.482 8.377 14.666 -0.6290 0.6687 -0.2276 7166TIP3 H276122 11.523 8.265 14.572 -2.4975 -0.1102 -0.1581 7167TIP3 OH276123 4.842 10.046 13.370 -0.1734 0.3973 -0.7547 7167TIP3 H176124 4.879 10.082 13.289 -0.4894 0.6990 -0.7665 7167TIP3 H276125 4.748 10.066 13.364 0.0427 2.0231 0.5020 7168TIP3 OH276126 1.186 8.321 8.117 0.1468 0.0347 0.2492 7168TIP3 H176127 1.268 8.307 8.070 -0.8559 1.1057 -1.9293 7168TIP3 H276128 1.145 8.235 8.119 0.7006 -0.2371 0.1563 7169TIP3 OH276129 7.228 5.425 12.713 -0.2474 -0.0465 0.2208 7169TIP3 H176130 7.312 5.388 12.686 -0.3739 -0.6677 0.6504 7169TIP3 H276131 7.250 5.509 12.752 0.2944 -0.6190 1.2036 7170TIP3 OH276132 -0.010 4.250 10.055 0.0950 -0.3138 0.1565 7170TIP3 H176133 0.078 4.218 10.073 0.0970 -0.1006 0.5294 7170TIP3 H276134 -0.031 4.306 10.130 0.2150 0.8025 -0.6127 7171TIP3 OH276135 5.676 7.138 11.965 0.1048 0.5394 0.0804 7171TIP3 H176136 5.757 7.127 11.915 -0.1811 -0.9697 -0.1045 7171TIP3 H276137 5.606 7.121 11.901 -0.2955 -0.2257 0.7059 7172TIP3 OH276138 2.903 3.010 11.224 -0.5316 -0.2444 0.6341 7172TIP3 H176139 2.901 3.010 11.320 0.2845 -0.1000 0.6601 7172TIP3 H276140 2.986 2.968 11.202 0.7818 2.4205 0.0693 7173TIP3 OH276141 9.713 4.014 13.602 0.3928 -0.5222 -0.1823 7173TIP3 H176142 9.682 3.924 13.593 1.1143 -0.7393 -0.5388 7173TIP3 H276143 9.656 4.052 13.670 -0.0212 -1.1923 -0.1426 7174TIP3 OH276144 0.449 8.226 9.037 0.0137 -0.3122 -0.5206 7174TIP3 H176145 0.375 8.246 8.979 -2.6124 3.9586 3.5553 7174TIP3 H276146 0.414 8.164 9.101 0.4252 0.3912 0.4254 7175TIP3 OH276147 4.551 9.260 14.077 0.3951 -0.1290 -0.1067 7175TIP3 H176148 4.490 9.286 14.146 -0.5977 -0.3674 -0.8589 7175TIP3 H276149 4.637 9.266 14.117 -0.1579 -0.2902 1.1603 7176TIP3 OH276150 6.625 3.649 11.373 -0.0688 -0.1754 0.1379 7176TIP3 H176151 6.704 3.616 11.418 0.5929 -0.3535 -1.1177 7176TIP3 H276152 6.622 3.742 11.397 -0.4441 -0.5197 1.5397 7177TIP3 OH276153 1.037 10.235 9.444 0.4805 -0.3903 0.2293 7177TIP3 H176154 0.991 10.306 9.489 2.0348 1.0038 -0.2937 7177TIP3 H276155 0.968 10.186 9.400 -0.5717 1.4890 -0.3532 7178TIP3 OH276156 7.389 6.126 13.533 -0.5111 0.3714 -0.4310 7178TIP3 H176157 7.482 6.111 13.516 -0.3948 1.2101 -0.5552 7178TIP3 H276158 7.344 6.072 13.468 -0.0961 0.9933 -1.2477 7179TIP3 OH276159 2.008 5.443 11.153 0.2298 -0.0122 -0.2773 7179TIP3 H176160 1.945 5.505 11.115 0.3895 0.5671 0.3758 7179TIP3 H276161 2.047 5.491 11.226 0.3474 -0.8975 0.2583 7180TIP3 OH276162 9.458 10.766 10.205 -0.3734 -0.1611 0.5742 7180TIP3 H176163 9.438 10.799 10.118 1.5109 -0.9586 -0.2266 7180TIP3 H276164 9.382 10.790 10.258 -1.5977 0.2929 -1.2806 7181TIP3 OH276165 6.920 2.674 9.217 0.4825 -0.3764 -0.0878 7181TIP3 H176166 6.929 2.659 9.311 0.0280 1.2655 0.2585 7181TIP3 H276167 6.826 2.667 9.200 0.4646 0.1749 -0.2418 7182TIP3 OH276168 9.385 6.429 12.903 0.5328 0.1532 -0.0639 7182TIP3 H176169 9.365 6.492 12.973 -2.0817 -0.4112 -0.2246 7182TIP3 H276170 9.370 6.344 12.943 -1.0135 -0.1764 -1.2950 7183TIP3 OH276171 6.759 3.750 12.202 0.1082 -0.3857 0.0527 7183TIP3 H176172 6.750 3.837 12.163 1.6192 -0.2879 -0.1658 7183TIP3 H276173 6.731 3.761 12.293 -1.4266 -0.1152 -0.4257 7184TIP3 OH276174 5.267 6.656 12.257 0.3904 -0.1134 -0.7190 7184TIP3 H176175 5.220 6.583 12.215 0.2675 -0.4749 0.0415 7184TIP3 H276176 5.320 6.693 12.186 -2.5848 1.6637 -2.2252 7185TIP3 OH276177 9.409 10.023 8.221 0.5231 -0.2065 0.4683 7185TIP3 H176178 9.412 9.943 8.169 -0.6027 0.5395 -0.8462 7185TIP3 H276179 9.486 10.073 8.193 0.3300 -0.1352 0.0492 7186TIP3 OH276180 0.554 10.860 10.999 0.3996 0.2046 -0.1216 7186TIP3 H176181 0.609 10.910 10.939 0.7562 -0.8004 -0.6664 7186TIP3 H276182 0.472 10.908 11.003 0.3876 0.3249 -1.3754 7187TIP3 OH276183 0.165 8.067 10.912 -0.0056 0.2730 -0.1703 7187TIP3 H176184 0.122 8.018 10.842 -0.4948 -1.3267 1.1947 7187TIP3 H276185 0.193 8.149 10.870 0.1074 -0.7974 -2.3175 7188TIP3 OH276186 3.082 11.070 12.075 -0.4141 0.1656 -0.8937 7188TIP3 H176187 3.052 11.136 12.137 0.0841 -1.0383 0.6868 7188TIP3 H276188 3.036 10.990 12.102 0.1511 -0.4835 -1.8071 7189TIP3 OH276189 10.624 11.223 11.386 0.4117 0.3281 0.6498 7189TIP3 H176190 10.531 11.244 11.380 -0.0768 -1.5439 0.9766 7189TIP3 H276191 10.669 11.304 11.362 -1.2902 1.3451 0.7589 7190TIP3 OH276192 6.502 1.760 11.067 -0.4931 -0.0890 -0.2335 7190TIP3 H176193 6.471 1.670 11.058 2.4831 -1.6789 3.0385 7190TIP3 H276194 6.435 1.804 11.120 -0.4674 -1.4064 0.9362 7191TIP3 OH276195 7.519 2.740 7.998 0.2601 0.8601 0.1002 7191TIP3 H176196 7.523 2.686 8.076 -1.9700 0.3132 -0.0976 7191TIP3 H276197 7.561 2.687 7.930 -2.5036 -1.0859 -0.2599 7192TIP3 OH276198 7.370 10.028 11.853 -0.0839 -0.2906 0.0627 7192TIP3 H176199 7.358 9.938 11.824 0.1127 -0.2634 -0.1074 7192TIP3 H276200 7.462 10.047 11.836 0.3055 -0.6070 1.6697 7193TIP3 OH276201 8.554 9.907 13.618 0.0445 0.0840 0.0762 7193TIP3 H176202 8.617 9.968 13.580 -2.1701 1.9819 -0.7166 7193TIP3 H276203 8.579 9.822 13.582 0.1624 1.2731 -2.9085 7194TIP3 OH276204 7.473 2.930 11.046 0.1121 0.3746 0.2354 7194TIP3 H176205 7.479 2.995 11.116 -0.3619 1.2932 -0.5552 7194TIP3 H276206 7.509 2.974 10.969 -0.6677 -0.1148 -0.4254 7195TIP3 OH276207 5.531 1.510 8.840 0.2258 0.1058 0.1819 7195TIP3 H176208 5.538 1.542 8.750 -0.1663 -0.1344 0.0670 7195TIP3 H276209 5.454 1.453 8.840 2.9915 -4.1211 -0.6018 7196TIP3 OH276210 6.056 4.956 7.713 0.1424 0.3044 0.5150 7196TIP3 H176211 6.049 4.861 7.719 0.3125 0.3745 2.7874 7196TIP3 H276212 5.968 4.985 7.687 0.3370 -0.4886 -1.1360 7197TIP3 OH276213 10.011 10.289 9.736 0.7038 0.2384 0.6771 7197TIP3 H176214 9.987 10.273 9.645 -0.4561 1.6194 0.7151 7197TIP3 H276215 10.035 10.381 9.739 1.3491 0.0573 1.6568 7198TIP3 OH276216 8.327 5.055 12.280 -0.0354 0.1577 0.6531 7198TIP3 H176217 8.353 4.989 12.216 0.3915 1.4748 -0.5856 7198TIP3 H276218 8.234 5.068 12.263 0.2229 1.0087 -0.2235 7199TIP3 OH276219 8.158 11.539 7.264 0.0903 -0.9141 -0.3439 7199TIP3 H176220 8.172 11.514 7.173 -0.1465 -1.0587 -0.3431 7199TIP3 H276221 8.065 11.520 7.280 -0.3636 0.9319 -0.6312 7200TIP3 OH276222 4.924 5.742 7.918 0.0512 0.1535 -0.1442 7200TIP3 H176223 4.922 5.797 7.840 1.9078 0.6289 0.0955 7200TIP3 H276224 4.894 5.799 7.989 0.5335 0.4077 -0.1433 7201TIP3 OH276225 10.234 0.192 11.649 -0.1719 -0.1566 -0.4060 7201TIP3 H176226 10.289 0.213 11.573 0.2452 -0.3658 -0.1718 7201TIP3 H276227 10.146 0.219 11.624 -0.1642 -0.8649 -1.2388 7202TIP3 OH276228 5.495 11.013 7.884 -0.3505 -0.4162 1.1596 7202TIP3 H176229 5.476 10.932 7.836 -0.2661 0.0377 0.3336 7202TIP3 H276230 5.409 11.042 7.916 -0.6922 0.2079 -0.2597 7203TIP3 OH276231 4.853 7.896 10.506 -0.2213 0.2311 -0.0817 7203TIP3 H176232 4.886 7.986 10.507 0.7282 -0.0962 0.8005 7203TIP3 H276233 4.871 7.864 10.595 -2.7751 -0.0544 0.3928 7204TIP3 OH276234 5.873 3.118 13.031 0.1552 -0.0422 -0.0817 7204TIP3 H176235 5.965 3.092 13.029 0.7892 2.0283 -0.3498 7204TIP3 H276236 5.867 3.189 12.967 -1.2346 1.0409 1.1716 7205TIP3 OH276237 6.243 3.014 10.225 0.0740 0.4677 0.3232 7205TIP3 H176238 6.274 3.033 10.136 -0.4935 2.1547 0.4486 7205TIP3 H276239 6.315 3.041 10.281 0.4528 -0.6470 0.4054 7206TIP3 OH276240 10.253 6.235 11.828 0.4170 0.1749 -0.0289 7206TIP3 H176241 10.254 6.217 11.922 -0.4433 1.2013 0.2001 7206TIP3 H276242 10.173 6.286 11.815 0.5101 0.0175 -1.3263 7207TIP3 OH276243 9.232 8.661 10.640 -0.2708 0.4766 -0.0857 7207TIP3 H176244 9.166 8.724 10.611 -1.0057 -0.5777 -0.7917 7207TIP3 H276245 9.188 8.610 10.708 -0.6303 -1.0085 -1.3758 7208TIP3 OH276246 0.295 8.865 10.531 0.1022 0.0054 -0.6451 7208TIP3 H176247 0.307 8.807 10.456 -1.5150 0.5493 -1.3814 7208TIP3 H276248 0.318 8.812 10.607 -0.2338 -1.2360 -1.3833 7209TIP3 OH276249 1.325 2.400 10.876 0.1807 -0.1250 -0.1112 7209TIP3 H176250 1.411 2.358 10.883 0.3555 0.2480 0.0203 7209TIP3 H276251 1.293 2.404 10.966 -0.3007 -0.9237 -0.2397 7210TIP3 OH276252 6.229 9.061 9.190 0.5510 0.1235 0.2846 7210TIP3 H176253 6.157 9.033 9.246 -1.6619 0.4839 -2.1718 7210TIP3 H276254 6.230 9.157 9.200 2.2491 -0.0011 1.9590 7211TIP3 OH276255 6.730 6.682 12.269 -0.7115 0.0042 0.2767 7211TIP3 H176256 6.715 6.593 12.238 1.7951 -0.2621 -0.4064 7211TIP3 H276257 6.713 6.737 12.192 1.8125 -0.3257 -0.6073 7212TIP3 OH276258 1.182 3.714 13.620 -0.5608 -0.0670 -0.6293 7212TIP3 H176259 1.109 3.653 13.614 -0.0677 -0.6060 -1.5080 7212TIP3 H276260 1.142 3.799 13.632 -1.2481 -0.6380 1.4866 7213TIP3 OH276261 8.391 2.788 9.328 -0.0794 -0.2056 -0.3627 7213TIP3 H176262 8.441 2.746 9.398 0.1003 0.7537 0.0944 7213TIP3 H276263 8.427 2.751 9.248 1.7247 0.8035 -0.0786 7214TIP3 OH276264 6.208 9.869 8.771 -0.1896 0.3676 -0.2594 7214TIP3 H176265 6.196 9.777 8.796 0.8597 0.2834 -0.0443 7214TIP3 H276266 6.119 9.904 8.767 -0.5670 -0.4913 0.2845 7215TIP3 OH276267 2.808 0.651 10.553 -0.0205 0.0459 -0.2579 7215TIP3 H176268 2.760 0.726 10.518 1.9668 0.6019 -1.9469 7215TIP3 H276269 2.768 0.575 10.510 -0.6151 0.3129 -0.1901 7216TIP3 OH276270 0.110 2.333 13.270 -0.5863 -0.2513 0.1216 7216TIP3 H176271 0.159 2.338 13.188 -0.0314 1.0514 0.5171 7216TIP3 H276272 0.039 2.397 13.261 -1.1033 -0.7787 0.3014 7217TIP3 OH276273 9.350 0.713 7.690 -0.2382 0.2574 0.2026 7217TIP3 H176274 9.398 0.778 7.639 0.6389 -1.3171 -1.1201 7217TIP3 H276275 9.258 0.739 7.682 0.1720 1.9990 0.7708 7218TIP3 OH276276 0.874 4.724 10.581 0.1644 -0.9180 -0.2260 7218TIP3 H176277 0.871 4.713 10.676 2.8071 1.5063 0.2466 7218TIP3 H276278 0.952 4.677 10.554 -1.1678 -2.5637 -1.4728 7219TIP3 OH276279 6.902 9.920 8.442 -0.0534 0.4674 -0.6590 7219TIP3 H176280 6.879 9.994 8.498 1.5684 0.4411 0.0765 7219TIP3 H276281 6.980 9.882 8.482 -2.2315 -3.3638 0.6301 7220TIP3 OH276282 1.512 9.747 10.817 0.3662 0.0077 -0.1660 7220TIP3 H176283 1.505 9.652 10.809 0.6642 0.0202 -0.5679 7220TIP3 H276284 1.602 9.763 10.844 -0.4017 0.0059 2.7309 7221TIP3 OH276285 1.981 7.350 8.597 0.6155 -0.2585 0.2648 7221TIP3 H176286 1.997 7.260 8.628 -0.4243 -0.0782 1.4200 7221TIP3 H276287 2.015 7.351 8.508 -2.5953 -2.8982 -1.2136 7222TIP3 OH276288 9.531 7.062 9.513 0.4019 -0.2497 0.2311 7222TIP3 H176289 9.559 6.972 9.497 4.5944 1.0798 -1.1603 7222TIP3 H276290 9.510 7.096 9.426 -2.2359 -0.0491 0.8596 7223TIP3 OH276291 1.570 6.420 12.601 0.3395 0.3422 0.0321 7223TIP3 H176292 1.511 6.457 12.666 0.1029 -0.4384 0.2683 7223TIP3 H276293 1.612 6.346 12.645 2.1918 1.4211 0.1744 7224TIP3 OH276294 5.026 1.940 8.564 -0.6799 -0.4071 0.4038 7224TIP3 H176295 5.098 1.898 8.518 1.8826 1.8076 2.0676 7224TIP3 H276296 5.035 2.033 8.544 -2.8423 -0.0032 1.0377 7225TIP3 OH276297 10.836 0.189 11.367 0.2334 0.1936 -0.3158 7225TIP3 H176298 10.833 0.263 11.426 0.2046 0.7599 -1.0151 7225TIP3 H276299 10.746 0.179 11.335 0.0878 -0.5962 0.3214 7226TIP3 OH276300 2.408 6.673 8.138 0.0817 0.7194 0.1285 7226TIP3 H176301 2.348 6.623 8.083 0.4589 0.5450 -0.1340 7226TIP3 H276302 2.375 6.662 8.227 -0.3053 0.6732 -0.0190 7227TIP3 OH276303 9.030 10.391 6.984 0.8426 -0.2366 0.2271 7227TIP3 H176304 9.041 10.476 6.941 1.4806 -0.0545 0.7266 7227TIP3 H276305 9.055 10.407 7.075 2.5816 -1.3133 -0.0090 7228TIP3 OH276306 5.518 6.126 9.593 -0.2838 -0.3969 -0.7978 7228TIP3 H176307 5.487 6.036 9.598 1.2179 -0.9838 -1.4132 7228TIP3 H276308 5.446 6.175 9.553 -1.4092 -1.1519 0.2518 7229TIP3 OH276309 10.805 3.070 8.123 0.6937 -0.0297 0.1469 7229TIP3 H176310 10.725 3.115 8.150 0.0095 -1.3691 0.4463 7229TIP3 H276311 10.815 3.092 8.030 0.5832 0.9954 0.3641 7230TIP3 OH276312 6.089 5.335 8.761 0.3350 -0.0687 0.3768 7230TIP3 H176313 6.014 5.356 8.706 0.0714 0.1261 0.8133 7230TIP3 H276314 6.113 5.245 8.736 0.6730 0.2720 -0.5741 7231TIP3 OH276315 9.640 4.483 8.836 -0.1711 0.1494 -0.0240 7231TIP3 H176316 9.643 4.571 8.873 -1.4143 0.6365 -1.0326 7231TIP3 H276317 9.660 4.426 8.911 1.3622 1.2745 0.4957 7232TIP3 OH276318 3.105 8.978 11.110 0.7002 -0.2012 0.1809 7232TIP3 H176319 3.109 9.038 11.184 1.6311 -1.9344 1.6079 7232TIP3 H276320 3.116 9.034 11.033 -3.3175 2.1323 0.9945 7233TIP3 OH276321 8.361 7.568 9.873 -0.3322 -0.0529 -0.3410 7233TIP3 H176322 8.378 7.546 9.782 0.4321 0.3140 -0.2925 7233TIP3 H276323 8.266 7.566 9.881 -0.4886 1.2126 -1.4863 7234TIP3 OH276324 11.243 10.636 9.052 -0.2987 0.3342 -0.3469 7234TIP3 H176325 11.321 10.690 9.036 -0.4265 -0.0018 -2.4088 7234TIP3 H276326 11.246 10.569 8.984 -0.9005 -1.4486 1.2839 7235TIP3 OH276327 6.690 0.763 8.947 -0.2411 -0.1355 -0.3123 7235TIP3 H176328 6.734 0.818 9.012 0.9731 -0.6710 -0.6534 7235TIP3 H276329 6.607 0.740 8.988 1.0437 -1.5829 1.6711 7236TIP3 OH276330 2.593 8.268 8.633 0.1984 -0.2048 0.1810 7236TIP3 H176331 2.655 8.238 8.699 0.6666 0.9961 0.3127 7236TIP3 H276332 2.606 8.363 8.629 -0.6036 -0.1191 -0.8417 7237TIP3 OH276333 11.414 8.007 10.882 -0.0726 0.3314 -0.2125 7237TIP3 H176334 11.489 7.998 10.823 -0.4288 0.5111 -0.7008 7237TIP3 H276335 11.436 7.953 10.958 0.4183 0.1491 -0.4820 7238TIP3 OH276336 5.774 9.641 7.658 -0.3366 0.6799 0.0896 7238TIP3 H176337 5.763 9.559 7.610 -0.1065 -1.0238 2.7585 7238TIP3 H276338 5.685 9.663 7.686 -0.5032 1.7979 -1.1909 7239TIP3 OH276339 2.036 4.681 14.387 -0.1303 -0.0778 0.0870 7239TIP3 H176340 1.989 4.735 14.324 1.1781 -0.2473 -1.0695 7239TIP3 H276341 1.997 4.703 14.472 -2.7471 -0.7199 -0.8699 7240TIP3 OH276342 10.664 7.390 10.849 0.4571 0.2910 -0.2258 7240TIP3 H176343 10.667 7.310 10.901 2.2461 0.5743 0.1624 7240TIP3 H276344 10.599 7.371 10.781 -1.0283 -0.5280 1.3442 7241TIP3 OH276345 7.753 6.832 9.667 -0.4643 -0.2731 -0.1902 7241TIP3 H176346 7.740 6.800 9.756 1.0180 -1.7503 -0.4555 7241TIP3 H276347 7.681 6.893 9.653 -0.1380 0.8251 2.3687 7242TIP3 OH276348 10.368 4.068 9.604 -0.5064 -0.6723 -0.0415 7242TIP3 H176349 10.320 3.991 9.634 -0.4004 -1.3534 -1.5649 7242TIP3 H276350 10.411 4.041 9.524 2.2313 0.0072 1.0803 7243TIP3 OH276351 2.882 8.333 9.500 -0.2466 -0.1714 -0.5927 7243TIP3 H176352 2.908 8.293 9.417 1.6493 -1.1645 0.4098 7243TIP3 H276353 2.822 8.268 9.539 -0.4559 -0.1006 -0.7942 7244TIP3 OH276354 1.393 8.915 8.003 0.0406 -0.2321 -0.2762 7244TIP3 H176355 1.393 8.978 7.931 -0.6063 0.5020 0.3456 7244TIP3 H276356 1.473 8.863 7.990 -0.1931 -0.2890 -1.6589 7245TIP3 OH276357 0.760 10.900 11.539 0.2865 -0.1034 0.0319 7245TIP3 H176358 0.800 10.987 11.542 -1.8101 0.9296 -0.2989 7245TIP3 H276359 0.745 10.882 11.446 -2.3173 0.7267 0.2065 7246TIP3 OH276360 5.630 5.206 9.493 0.3603 -0.6344 -0.2687 7246TIP3 H176361 5.678 5.288 9.503 0.7212 -0.5550 -2.2398 7246TIP3 H276362 5.654 5.175 9.406 0.1707 -2.8069 0.3957 7247TIP3 OH276363 7.762 5.743 11.151 -0.3232 -0.1730 -0.0053 7247TIP3 H176364 7.819 5.820 11.162 -0.7868 0.1651 0.0639 7247TIP3 H276365 7.754 5.707 11.239 1.3823 -1.3987 -0.2915 7248TIP3 OH276366 2.863 0.213 12.208 -0.2289 -0.1890 0.0119 7248TIP3 H176367 2.947 0.254 12.228 1.7258 -2.5267 -2.6642 7248TIP3 H276368 2.819 0.275 12.150 1.0085 -0.1755 -0.9580 7249TIP3 OH276369 1.228 7.347 9.499 0.0244 -0.3777 0.5053 7249TIP3 H176370 1.187 7.287 9.437 -1.0212 -0.1326 0.9506 7249TIP3 H276371 1.317 7.313 9.509 -0.1893 -1.1620 -0.1460 7250TIP3 OH276372 5.775 9.773 8.402 0.2949 -0.5214 0.6724 7250TIP3 H176373 5.752 9.697 8.457 -0.0092 -0.6022 0.4391 7250TIP3 H276374 5.860 9.802 8.436 1.1797 -1.9281 -0.2479 7251TIP3 OH276375 8.186 7.893 7.912 0.5924 0.3935 -0.4801 7251TIP3 H176376 8.201 7.981 7.947 0.5520 -0.0685 0.7494 7251TIP3 H276377 8.166 7.840 7.989 1.9585 -0.9921 -1.0383 7252TIP3 OH276378 2.304 6.060 8.824 -0.1310 -0.7859 -0.0383 7252TIP3 H176379 2.381 6.061 8.768 -0.1052 -1.3118 -0.0137 7252TIP3 H276380 2.238 6.111 8.776 -0.0937 -1.1888 -0.5229 7253TIP3 OH276381 1.273 7.051 13.819 0.2227 -0.1566 -0.4894 7253TIP3 H176382 1.229 7.080 13.899 0.5531 0.6764 -0.5968 7253TIP3 H276383 1.202 7.019 13.763 -0.2032 0.7220 -0.4741 7254TIP3 OH276384 7.685 4.827 9.472 0.3334 0.2119 0.4591 7254TIP3 H176385 7.749 4.828 9.400 0.7308 -1.8163 0.7263 7254TIP3 H276386 7.736 4.851 9.549 0.2296 0.9428 0.3064 7255TIP3 OH276387 11.245 0.964 7.417 0.1517 -0.1062 -0.0476 7255TIP3 H176388 11.241 0.929 7.506 1.1106 -0.6313 -0.2016 7255TIP3 H276389 11.338 0.961 7.395 -0.1151 -0.2513 -1.1765 7256TIP3 OH276390 4.721 10.308 14.057 -0.1361 0.1168 -0.5853 7256TIP3 H176391 4.789 10.305 14.124 -1.2850 2.5041 0.8278 7256TIP3 H276392 4.752 10.373 13.994 0.2532 -1.0510 -1.6481 7257TIP3 OH276393 9.686 3.395 10.216 0.2301 0.0638 0.3139 7257TIP3 H176394 9.622 3.325 10.202 1.1031 -1.1620 1.9811 7257TIP3 H276395 9.711 3.423 10.128 3.0838 -4.8302 -0.8575 7258TIP3 OH276396 11.296 7.657 7.410 -0.1217 0.2807 0.3956 7258TIP3 H176397 11.237 7.614 7.348 0.8039 0.3301 -0.5294 7258TIP3 H276398 11.240 7.719 7.457 -1.1262 -0.7416 0.5923 7259TIP3 OH276399 5.232 5.864 13.833 -0.4409 -0.1657 0.2113 7259TIP3 H176400 5.204 5.943 13.789 0.2002 -0.2846 -0.4391 7259TIP3 H276401 5.159 5.840 13.890 -0.2107 1.4925 1.2492 7260TIP3 OH276402 1.059 2.594 8.978 0.2606 -0.0834 -0.5565 7260TIP3 H176403 1.047 2.552 9.063 -0.9575 1.3718 0.0319 7260TIP3 H276404 1.001 2.670 8.980 4.0999 3.2209 -0.4829 7261TIP3 OH276405 8.955 9.003 9.444 0.4752 -0.0155 0.1384 7261TIP3 H176406 8.909 9.087 9.448 1.3073 0.5115 -0.9868 7261TIP3 H276407 8.884 8.939 9.435 -0.1191 0.6605 -0.1765 7262TIP3 OH276408 8.464 11.584 7.057 -0.6194 0.4042 0.2591 7262TIP3 H176409 8.553 11.601 7.026 -0.9670 0.3374 -0.8085 7262TIP3 H276410 8.417 11.553 6.980 -0.8614 -2.3493 1.4113 7263TIP3 OH276411 3.936 6.499 8.975 -0.5443 0.0818 -0.4434 7263TIP3 H176412 3.996 6.483 9.048 1.9597 1.0781 -2.1445 7263TIP3 H276413 3.916 6.412 8.940 0.0397 -0.2649 0.0647 7264TIP3 OH276414 10.995 9.690 11.940 -0.1082 -0.2189 -0.2606 7264TIP3 H176415 10.959 9.639 12.013 0.4933 0.5332 0.5797 7264TIP3 H276416 10.968 9.641 11.862 -1.7271 -0.4516 0.3869 7265TIP3 OH276417 7.429 2.680 9.058 0.9469 0.4346 -0.0555 7265TIP3 H176418 7.381 2.605 9.023 0.8406 -0.0493 1.0883 7265TIP3 H276419 7.419 2.748 8.991 0.3136 -0.2911 -0.7159 7266TIP3 OH276420 9.935 0.311 13.093 0.3209 -0.2436 -0.0576 7266TIP3 H176421 9.846 0.322 13.126 0.3198 -0.5112 0.0299 7266TIP3 H276422 9.924 0.297 12.999 0.3652 1.2066 -0.3068 7267TIP3 OH276423 3.645 0.354 7.490 -0.2026 -0.2181 0.4822 7267TIP3 H176424 3.706 0.282 7.473 -0.1114 0.2674 -1.5577 7267TIP3 H276425 3.700 0.425 7.524 0.0787 -0.3823 0.3692 7268TIP3 OH276426 1.150 2.398 10.242 -0.4353 0.0790 -0.7274 7268TIP3 H176427 1.072 2.443 10.212 -0.1885 0.6606 -0.5106 7268TIP3 H276428 1.155 2.419 10.335 0.8652 1.4170 -1.0551 7269TIP3 OH276429 1.729 7.638 8.135 0.1166 -0.4914 -0.0169 7269TIP3 H176430 1.711 7.607 8.046 -0.1873 0.5064 -0.3234 7269TIP3 H276431 1.776 7.566 8.177 1.2633 -0.5678 -1.3411 7270TIP3 OH276432 4.110 8.304 14.646 -0.0093 0.5410 0.2458 7270TIP3 H176433 4.182 8.290 14.707 -0.2981 0.3309 0.5415 7270TIP3 H276434 4.066 8.219 14.640 -0.5079 0.7820 0.4285 7271TIP3 OH276435 8.624 1.506 8.767 -0.1791 0.1168 0.0942 7271TIP3 H176436 8.602 1.597 8.749 -2.9048 -0.9115 -2.8099 7271TIP3 H276437 8.710 1.493 8.728 0.9466 1.7010 1.8813 7272TIP3 OH276438 0.346 3.416 12.698 -0.2735 -0.1736 0.0502 7272TIP3 H176439 0.282 3.448 12.634 -1.4220 -0.7295 0.8883 7272TIP3 H276440 0.419 3.477 12.692 -0.6193 0.1295 -1.3637 7273TIP3 OH276441 4.110 10.844 14.417 -0.1923 -0.0496 -0.1061 7273TIP3 H176442 4.085 10.903 14.488 0.2597 0.6714 -0.5342 7273TIP3 H276443 4.165 10.779 14.459 1.0061 1.0115 0.0316 7274TIP3 OH276444 9.924 0.484 9.305 0.1941 -0.3586 -0.4193 7274TIP3 H176445 9.852 0.425 9.326 1.0906 -1.1293 0.5650 7274TIP3 H276446 9.890 0.571 9.326 -0.8822 -0.5630 -1.2017 7275TIP3 OH276447 3.824 11.057 9.207 -1.0945 0.3008 -0.0345 7275TIP3 H176448 3.842 10.974 9.164 -0.0258 0.3187 0.3421 7275TIP3 H276449 3.746 11.040 9.261 0.2580 -1.0610 1.5883 7276TIP3 OH276450 7.551 11.403 10.149 0.3083 -0.3933 0.2159 7276TIP3 H176451 7.501 11.468 10.098 -0.4508 -0.1367 1.2539 7276TIP3 H276452 7.572 11.334 10.086 1.2973 0.9353 -0.9662 7277TIP3 OH276453 2.668 3.630 8.010 -0.0031 0.0076 -0.9459 7277TIP3 H176454 2.586 3.655 7.969 -0.9054 1.8929 1.6866 7277TIP3 H276455 2.649 3.547 8.053 -0.6448 0.5427 -0.1627 7278TIP3 OH276456 0.378 7.778 12.105 0.6454 0.3706 0.3205 7278TIP3 H176457 0.349 7.825 12.183 -0.3117 -1.7304 1.3263 7278TIP3 H276458 0.445 7.718 12.137 0.9480 0.1805 -0.6553 7279TIP3 OH276459 7.623 3.544 12.601 0.5739 0.0625 -0.6902 7279TIP3 H176460 7.699 3.547 12.542 0.9169 -1.7588 -0.3985 7279TIP3 H276461 7.624 3.456 12.636 0.0426 0.9234 1.6483 7280TIP3 OH276462 6.724 9.030 7.405 -0.2370 0.2870 0.2002 7280TIP3 H176463 6.665 9.052 7.334 0.9551 1.1949 -0.5468 7280TIP3 H276464 6.680 8.959 7.452 -0.6035 -1.0809 -2.0508 7281TIP3 OH276465 9.815 11.024 8.918 -0.3535 0.0135 -0.0548 7281TIP3 H176466 9.878 11.015 8.990 -0.7761 -0.2648 0.2875 7281TIP3 H276467 9.869 11.033 8.840 0.1135 0.0058 0.2612 7282TIP3 OH276468 9.373 4.491 11.660 -0.0430 0.0558 -0.1013 7282TIP3 H176469 9.458 4.461 11.693 -0.2151 -1.8930 -1.2685 7282TIP3 H276470 9.391 4.521 11.571 -0.6432 -0.9435 -0.5781 7283TIP3 OH276471 8.662 8.071 8.367 -0.5310 -0.3398 -0.0634 7283TIP3 H176472 8.673 8.146 8.426 -1.4268 -1.3580 1.4364 7283TIP3 H276473 8.631 8.110 8.285 0.4593 1.0624 0.1801 7284TIP3 OH276474 6.377 9.208 6.953 0.3793 0.1833 0.1542 7284TIP3 H176475 6.347 9.207 7.044 1.7019 1.9771 0.6770 7284TIP3 H276476 6.382 9.301 6.930 1.6966 -0.1654 -1.1813 7285TIP3 OH276477 4.852 4.739 9.781 0.0425 0.0335 -0.8087 7285TIP3 H176478 4.777 4.791 9.810 2.4504 3.2982 0.1353 7285TIP3 H276479 4.892 4.791 9.711 0.8044 -2.2314 -2.1703 7286TIP3 OH276480 2.739 4.418 13.117 -0.3285 0.4381 -0.4570 7286TIP3 H176481 2.653 4.398 13.154 -0.9029 0.7900 -1.5315 7286TIP3 H276482 2.783 4.469 13.185 0.1935 -2.1520 1.2995 7287TIP3 OH276483 8.545 4.247 9.180 0.4302 -0.1204 0.4146 7287TIP3 H176484 8.631 4.222 9.215 0.0100 0.5438 2.0032 7287TIP3 H276485 8.553 4.341 9.162 -0.5370 0.4330 2.5454 7288TIP3 OH276486 7.501 5.459 13.592 -0.5004 0.0043 0.0742 7288TIP3 H176487 7.468 5.502 13.513 2.1982 0.3513 -0.9421 7288TIP3 H276488 7.473 5.368 13.583 -0.1609 0.0227 -1.3451 7289TIP3 OH276489 5.192 7.991 10.593 0.3749 0.3116 -0.0520 7289TIP3 H176490 5.172 8.051 10.521 -1.9459 -0.9925 -0.6041 7289TIP3 H276491 5.164 8.037 10.672 -1.2997 0.0613 -0.4618 7290TIP3 OH276492 4.924 3.020 14.073 0.6595 0.0229 -0.5509 7290TIP3 H176493 4.832 3.002 14.053 -0.2927 1.1602 2.2633 7290TIP3 H276494 4.937 3.110 14.044 0.1036 0.6921 1.1222 7291TIP3 OH276495 3.557 7.906 10.119 -0.4773 0.3651 0.0427 7291TIP3 H176496 3.516 7.959 10.050 0.2552 0.7146 -0.1267 7291TIP3 H276497 3.643 7.945 10.132 -1.5637 2.0766 3.1118 7292TIP3 OH276498 6.210 4.570 10.252 -0.0360 0.1592 -0.2209 7292TIP3 H176499 6.145 4.620 10.301 0.7008 -0.6630 1.7014 7292TIP3 H276500 6.285 4.629 10.243 -0.1548 0.2965 -0.3093 7293TIP3 OH276501 0.728 1.969 12.414 0.4755 0.5225 0.6020 7293TIP3 H176502 0.721 2.023 12.492 0.8531 0.1489 0.8955 7293TIP3 H276503 0.760 1.884 12.445 -0.7942 -0.1204 0.2631 7294TIP3 OH276504 8.992 1.112 8.432 0.4144 -0.1692 0.0009 7294TIP3 H176505 8.965 1.161 8.355 1.3903 -0.8434 -0.7971 7294TIP3 H276506 9.018 1.179 8.495 -2.5143 0.4914 0.6444 7295TIP3 OH276507 5.653 9.956 12.477 0.2480 -0.4636 0.3503 7295TIP3 H176508 5.669 10.019 12.406 0.1593 0.5000 1.1770 7295TIP3 H276509 5.566 9.920 12.457 0.3911 -0.4970 -0.2481 7296TIP3 OH276510 7.217 7.535 14.658 0.4166 0.2136 0.0115 7296TIP3 H176511 7.310 7.549 14.675 0.3471 -0.0366 0.6168 7296TIP3 H276512 7.203 7.442 14.673 -0.2300 0.5168 1.4036 7297TIP3 OH276513 7.722 2.214 14.365 0.4672 -0.1001 -0.6150 7297TIP3 H176514 7.701 2.222 14.272 1.4181 -2.0118 -1.0491 7297TIP3 H276515 7.769 2.131 14.372 2.2039 0.9469 1.2640 7298TIP3 OH276516 5.045 4.514 15.635 0.3858 0.4699 -0.2322 7298TIP3 H176517 5.046 4.496 15.729 -0.7622 0.9119 -0.1220 7298TIP3 H276518 4.971 4.464 15.602 -0.0652 1.4152 -0.6676 7299TIP3 OH276519 4.626 2.329 10.141 0.1430 -0.0269 0.1796 7299TIP3 H176520 4.575 2.385 10.199 1.5575 1.5149 0.0076 7299TIP3 H276521 4.717 2.345 10.165 0.8073 0.8284 -2.5300 7300TIP3 OH276522 6.288 10.049 10.922 0.5504 -0.2996 0.2099 7300TIP3 H176523 6.383 10.061 10.923 0.3905 1.3368 1.8165 7300TIP3 H276524 6.256 10.113 10.859 0.5456 -1.7088 -1.2881 7301TIP3 OH276525 10.217 6.786 8.077 -0.1285 0.0084 0.7683 7301TIP3 H176526 10.155 6.719 8.107 0.3381 -0.9683 -0.3824 7301TIP3 H276527 10.281 6.738 8.025 1.1562 1.1255 1.2653 7302TIP3 OH276528 7.046 1.530 10.394 0.2661 -0.0544 0.1143 7302TIP3 H176529 7.028 1.454 10.450 0.6294 -0.1343 0.1235 7302TIP3 H276530 6.962 1.576 10.389 0.1132 -0.3043 0.3373 7303TIP3 OH276531 4.483 0.023 12.607 0.2021 -0.0883 0.2177 7303TIP3 H176532 4.516 -0.031 12.679 0.2852 1.6564 1.5531 7303TIP3 H276533 4.482 0.112 12.642 -0.8040 0.6723 -1.5967 7304TIP3 OH276534 9.496 7.904 14.743 0.2515 0.8988 -0.2683 7304TIP3 H176535 9.568 7.967 14.740 -0.0858 1.3427 0.5739 7304TIP3 H276536 9.531 7.830 14.792 0.0684 1.2066 0.3307 7305TIP3 OH276537 9.531 2.725 12.682 -0.6673 -0.1121 -0.1233 7305TIP3 H176538 9.473 2.678 12.622 0.3073 -1.1003 -0.3016 7305TIP3 H276539 9.522 2.678 12.765 1.1125 -1.3359 -0.5673 7306TIP3 OH276540 5.517 8.323 12.987 -0.0478 0.0157 -0.0749 7306TIP3 H176541 5.463 8.274 12.924 -0.1152 0.5304 -0.4195 7306TIP3 H276542 5.531 8.408 12.946 1.4635 -0.2744 -0.2189 7307TIP3 OH276543 1.257 6.304 13.577 -0.0908 -0.5416 -0.5544 7307TIP3 H176544 1.306 6.229 13.542 1.2818 -0.2583 0.6788 7307TIP3 H276545 1.244 6.283 13.669 -0.8439 0.1592 -0.4955 7308TIP3 OH276546 10.549 5.250 14.249 0.0199 -0.1175 0.6108 7308TIP3 H176547 10.583 5.336 14.275 0.8330 -0.0650 -0.5382 7308TIP3 H276548 10.625 5.203 14.215 -0.4588 -1.2297 1.0379 7309TIP3 OH276549 11.147 1.368 8.667 -0.1481 0.1947 0.4162 7309TIP3 H176550 11.062 1.411 8.673 -0.4555 -0.3518 0.0215 7309TIP3 H276551 11.129 1.275 8.685 0.0157 -0.2851 -1.6558 7310TIP3 OH276552 9.234 9.424 6.938 -0.2361 -0.4061 -0.3250 7310TIP3 H176553 9.319 9.440 6.977 0.2287 -0.0634 -1.4455 7310TIP3 H276554 9.213 9.334 6.962 0.5360 -0.5580 -0.2056 7311TIP3 OH276555 0.246 0.940 11.768 -0.2187 0.2830 -0.5444 7311TIP3 H176556 0.293 0.931 11.685 0.1357 -0.8806 -0.2382 7311TIP3 H276557 0.202 0.855 11.780 1.5870 -0.4655 1.5337 7312TIP3 OH276558 10.239 2.373 8.219 -0.0480 -0.1307 0.5996 7312TIP3 H176559 10.197 2.328 8.146 -0.2751 -0.5990 1.0091 7312TIP3 H276560 10.224 2.466 8.203 -0.2068 -0.2406 0.1198 7313TIP3 OH276561 8.638 8.989 12.668 0.1253 -1.4465 -0.0748 7313TIP3 H176562 8.696 8.953 12.735 -0.3989 -1.2721 0.4753 7313TIP3 H276563 8.579 9.047 12.716 -1.0775 -2.2942 -0.4933 7314TIP3 OH276564 0.662 0.170 10.112 -0.1914 -0.0793 -0.3518 7314TIP3 H176565 0.664 0.245 10.052 1.6420 -0.2340 -0.5539 7314TIP3 H276566 0.754 0.146 10.122 -0.2902 0.4996 3.2505 7315TIP3 OH276567 5.681 6.739 11.791 -0.6411 0.0037 0.8180 7315TIP3 H176568 5.765 6.758 11.750 -1.8094 -0.4743 -2.0385 7315TIP3 H276569 5.634 6.823 11.789 -1.2376 -0.3380 -0.2464 7316TIP3 OH276570 11.480 0.250 11.750 0.1628 0.1058 -0.1197 7316TIP3 H176571 11.472 0.326 11.692 -0.0925 -0.7759 -1.2904 7316TIP3 H276572 11.522 0.184 11.696 1.7751 -0.1257 1.3524 7317TIP3 OH276573 2.034 1.094 8.062 -0.7398 0.5476 0.3565 7317TIP3 H176574 1.961 1.070 8.006 -0.0397 -0.0960 -0.2975 7317TIP3 H276575 2.112 1.068 8.013 -0.0671 1.2163 1.0391 7318TIP3 OH276576 3.796 4.203 9.105 0.4887 -0.9591 -0.7587 7318TIP3 H176577 3.885 4.208 9.141 0.2063 -0.7359 -0.0874 7318TIP3 H276578 3.739 4.212 9.181 -0.1285 0.5913 -1.3556 7319TIP3 OH276579 0.323 8.414 12.079 0.2855 0.3024 0.2347 7319TIP3 H176580 0.401 8.408 12.134 0.3501 0.5204 0.1663 7319TIP3 H276581 0.342 8.355 12.006 0.2486 0.1038 0.3831 7320TIP3 OH276582 4.264 1.657 9.712 0.5555 0.2662 -0.3373 7320TIP3 H176583 4.194 1.621 9.657 0.6320 -0.2314 -0.1175 7320TIP3 H276584 4.292 1.583 9.766 1.4853 0.3773 -0.6539 7321TIP3 OH276585 6.086 10.418 8.352 -0.1963 -0.3735 0.3076 7321TIP3 H176586 6.010 10.452 8.399 -0.1534 -1.0307 0.8731 7321TIP3 H276587 6.122 10.494 8.306 1.3221 0.9219 3.4049 7322TIP3 OH276588 4.573 8.239 14.224 0.3035 -0.0338 -0.1720 7322TIP3 H176589 4.658 8.239 14.180 0.7677 -1.7258 0.6537 7322TIP3 H276590 4.592 8.212 14.314 -0.6042 3.3931 1.2127 7323TIP3 OH276591 7.903 9.032 9.706 -0.3087 0.2575 -0.0173 7323TIP3 H176592 7.956 9.048 9.784 -1.1149 0.0443 0.5847 7323TIP3 H276593 7.817 9.066 9.728 -0.1742 1.6417 -1.3888 7324TIP3 OH276594 7.795 8.010 10.075 -0.1400 0.8488 0.0005 7324TIP3 H176595 7.835 8.034 10.159 -0.7998 2.3547 -0.0820 7324TIP3 H276596 7.785 7.915 10.080 -1.6960 1.0547 2.3477 7325TIP3 OH276597 6.175 0.346 9.509 -0.1293 0.6992 0.9932 7325TIP3 H176598 6.128 0.352 9.593 1.8930 1.7908 2.1206 7325TIP3 H276599 6.205 0.255 9.505 1.5678 1.1347 2.5565 7326TIP3 OH276600 7.183 7.982 9.311 0.2158 0.3208 -0.0215 7326TIP3 H176601 7.235 7.908 9.279 1.0541 0.7530 0.2982 7326TIP3 H276602 7.201 8.053 9.249 3.2267 1.7067 2.1614 7327TIP3 OH276603 8.815 6.977 8.391 0.6852 0.0510 -0.0489 7327TIP3 H176604 8.736 6.946 8.346 -0.0968 0.5814 0.9210 7327TIP3 H276605 8.850 7.045 8.334 -1.1365 1.7838 0.8076 7328TIP3 OH276606 8.018 4.416 13.704 0.5201 -0.1462 0.0236 7328TIP3 H176607 8.073 4.339 13.694 -0.7091 -1.0091 -0.4460 7328TIP3 H276608 7.930 4.381 13.720 0.1035 1.1713 0.8297 7329TIP3 OH276609 11.499 2.203 7.835 -0.5465 -0.1125 0.3887 7329TIP3 H176610 11.552 2.199 7.915 0.8972 0.0161 -0.5272 7329TIP3 H276611 11.561 2.231 7.767 -1.4703 -1.3191 -1.0070 7330TIP3 OH276612 3.396 11.464 12.373 -0.0580 0.2083 -0.2272 7330TIP3 H176613 3.488 11.449 12.395 -0.1637 -0.8057 -0.4603 7330TIP3 H276614 3.397 11.486 12.280 0.2521 3.2795 0.3816 7331TIP3 OH276615 5.673 9.800 9.360 -0.5096 -0.4054 -0.3136 7331TIP3 H176616 5.588 9.763 9.337 -1.1964 0.2440 1.1089 7331TIP3 H276617 5.683 9.875 9.301 -0.9609 -0.4261 -0.4144 7332TIP3 OH276618 3.950 5.228 13.562 -0.3249 -0.0519 0.4758 7332TIP3 H176619 3.967 5.171 13.637 -1.5965 0.3005 1.0644 7332TIP3 H276620 3.878 5.187 13.516 -0.1226 0.1945 -0.0665 7333TIP3 OH276621 10.254 7.890 8.224 -0.3755 -0.0618 -0.0727 7333TIP3 H176622 10.217 7.909 8.138 1.1855 0.6871 -0.6055 7333TIP3 H276623 10.182 7.848 8.272 -0.8294 -2.0122 -2.2420 7334TIP3 OH276624 1.833 6.623 10.345 0.0967 0.6432 -0.3548 7334TIP3 H176625 1.760 6.680 10.322 0.8950 1.0992 -1.9150 7334TIP3 H276626 1.875 6.665 10.420 -0.8094 0.7480 0.1043 7335TIP3 OH276627 11.408 5.540 8.125 0.0401 0.6910 -0.0758 7335TIP3 H176628 11.360 5.510 8.203 -0.7763 0.6906 -0.5637 7335TIP3 H276629 11.340 5.550 8.058 1.0715 -2.4326 -1.7845 7336TIP3 OH276630 2.989 2.513 8.911 0.0853 -0.1966 0.0477 7336TIP3 H176631 3.076 2.528 8.946 -0.5440 -0.5112 1.8443 7336TIP3 H276632 2.941 2.595 8.928 0.1947 0.2550 -1.5958 7337TIP3 OH276633 6.198 6.527 9.625 -0.1085 -0.1791 -0.0016 7337TIP3 H176634 6.258 6.497 9.694 -0.8905 0.8872 1.1883 7337TIP3 H276635 6.147 6.597 9.666 -1.2971 -0.1918 -1.3674 7338TIP3 OH276636 1.495 4.179 10.676 -0.0614 0.0408 -0.0661 7338TIP3 H176637 1.410 4.153 10.640 -0.0482 0.6212 -0.5293 7338TIP3 H276638 1.473 4.227 10.756 -0.2313 1.0286 -0.6866 7339TIP3 OH276639 5.348 6.270 10.941 -0.4452 -0.0331 0.0584 7339TIP3 H176640 5.373 6.186 10.902 -1.0036 0.5770 -1.7046 7339TIP3 H276641 5.284 6.246 11.008 -0.7396 -1.0177 -0.5434 7340TIP3 OH276642 4.741 8.629 9.346 0.5347 -0.0335 -0.2468 7340TIP3 H176643 4.771 8.649 9.435 -0.9262 0.6116 0.1321 7340TIP3 H276644 4.778 8.543 9.327 -0.3163 -0.8629 1.5948 7341TIP3 OH276645 7.556 10.910 14.632 0.2791 -0.2957 0.0954 7341TIP3 H176646 7.508 10.827 14.626 -0.8827 0.3236 0.5032 7341TIP3 H276647 7.540 10.940 14.722 -0.3234 0.9607 -0.4169 7342TIP3 OH276648 11.052 0.374 12.904 -0.1094 -0.4401 -0.8841 7342TIP3 H176649 10.956 0.371 12.908 -0.1344 -0.2956 -1.2944 7342TIP3 H276650 11.074 0.325 12.824 0.0794 0.7353 -1.5726 7343TIP3 OH276651 9.336 3.742 9.868 -0.0650 -0.5715 -0.7022 7343TIP3 H176652 9.254 3.717 9.825 -1.9342 0.9026 1.7419 7343TIP3 H276653 9.401 3.682 9.831 -2.6966 -3.5880 -0.9029 7344TIP3 OH276654 6.668 3.835 14.414 -0.1766 0.4492 -0.1163 7344TIP3 H176655 6.686 3.787 14.333 2.7576 -0.0798 0.7245 7344TIP3 H276656 6.609 3.906 14.387 0.2458 -0.0398 -2.5961 7345TIP3 OH276657 5.812 1.195 8.240 0.2757 -0.3242 -0.1906 7345TIP3 H176658 5.867 1.218 8.316 0.2214 -4.0957 1.2181 7345TIP3 H276659 5.863 1.128 8.194 -1.8563 -1.8143 -0.4969 7346TIP3 OH276660 5.063 2.974 15.073 -0.1595 0.9407 -0.4995 7346TIP3 H176661 5.141 3.015 15.037 -0.7958 0.2928 -2.7759 7346TIP3 H276662 5.095 2.910 15.135 1.1019 0.9688 -1.0986 7347TIP3 OH276663 8.692 3.085 9.670 0.7208 0.3205 -0.2573 7347TIP3 H176664 8.652 3.172 9.665 -0.0138 -0.0659 -3.3717 7347TIP3 H276665 8.773 3.093 9.620 0.9461 -0.6573 -0.0727 7348TIP3 OH276666 6.471 8.992 9.307 0.2708 0.5635 0.5796 7348TIP3 H176667 6.399 9.013 9.248 0.0964 0.3607 0.7171 7348TIP3 H276668 6.535 8.947 9.252 -0.2748 -0.4191 0.7114 7349TIP3 OH276669 1.015 7.170 12.689 0.7039 0.0408 0.1714 7349TIP3 H176670 1.086 7.215 12.643 0.5004 0.1399 -0.0461 7349TIP3 H276671 0.946 7.236 12.698 -0.0844 -0.5619 -1.2300 7350TIP3 OH276672 9.750 8.986 8.470 -0.1486 -0.4945 -0.2399 7350TIP3 H176673 9.690 9.017 8.402 -1.8972 -1.3710 0.8525 7350TIP3 H276674 9.727 9.037 8.547 2.0052 0.6871 -0.3086 7351TIP3 OH276675 9.716 1.793 12.042 0.0505 -0.2377 0.0555 7351TIP3 H176676 9.711 1.700 12.062 -2.0011 -0.1651 0.1660 7351TIP3 H276677 9.626 1.824 12.055 0.8635 1.9432 0.8931 7352TIP3 OH276678 11.339 0.006 8.780 -0.1875 -0.2683 0.4297 7352TIP3 H176679 11.277 -0.065 8.797 0.0611 -0.5247 0.2809 7352TIP3 H276680 11.314 0.075 8.841 -0.8108 -0.2496 0.1541 7353TIP3 OH276681 4.098 4.747 11.362 0.9325 -0.1337 0.1939 7353TIP3 H176682 4.117 4.720 11.452 0.3609 -0.9782 0.0813 7353TIP3 H276683 4.002 4.751 11.359 0.8962 -1.3812 -0.7186 7354TIP3 OH276684 4.454 9.265 12.044 0.1356 0.1801 -0.0485 7354TIP3 H176685 4.526 9.325 12.024 -0.7355 0.8712 -1.2589 7354TIP3 H276686 4.417 9.242 11.958 0.2151 -1.8372 0.4081 7355TIP3 OH276687 4.374 5.268 10.235 -0.0129 -0.6370 0.7415 7355TIP3 H176688 4.354 5.343 10.180 -0.2577 -1.4227 -0.2627 7355TIP3 H276689 4.438 5.217 10.185 0.4413 -0.9187 1.5727 7356TIP3 OH276690 0.757 6.005 11.114 -0.6079 0.4335 0.4265 7356TIP3 H176691 0.799 6.087 11.139 -0.3762 0.7440 -0.9492 7356TIP3 H276692 0.670 6.030 11.082 -0.3916 0.1928 -0.3656 7357TIP3 OH276693 7.685 11.413 12.399 -0.6340 0.0533 0.0199 7357TIP3 H176694 7.740 11.340 12.429 1.2717 -0.1026 -3.3971 7357TIP3 H276695 7.596 11.377 12.399 -0.0319 -1.5458 0.4523 7358TIP3 OH276696 3.330 6.545 13.357 -0.1489 -0.4378 -0.5102 7358TIP3 H176697 3.413 6.546 13.403 -0.4386 -1.9095 0.0975 7358TIP3 H276698 3.264 6.541 13.426 -0.6498 -1.0697 -1.0113 7359TIP3 OH276699 10.707 0.622 10.774 0.4622 0.0966 -0.8910 7359TIP3 H176700 10.772 0.620 10.843 -2.8906 0.8424 2.6526 7359TIP3 H276701 10.687 0.530 10.757 0.8001 -0.0922 -0.2895 7360TIP3 OH276702 4.081 8.850 11.305 0.1752 -0.0332 -0.1860 7360TIP3 H176703 4.139 8.783 11.268 0.1966 -0.4849 0.6462 7360TIP3 H276704 3.994 8.811 11.303 0.2808 -0.3507 0.8897 7361TIP3 OH276705 7.565 2.791 12.162 -0.4089 0.1967 0.5015 7361TIP3 H176706 7.557 2.807 12.068 -0.1129 0.9224 0.5940 7361TIP3 H276707 7.475 2.790 12.194 -0.5714 -1.0297 0.0705 7362TIP3 OH276708 3.591 7.272 14.267 -0.0421 -0.0572 0.2721 7362TIP3 H176709 3.519 7.209 14.266 -1.2413 1.2308 1.7771 7362TIP3 H276710 3.663 7.225 14.308 -1.2484 -0.1656 2.3685 7363TIP3 OH276711 3.299 10.170 7.990 0.7447 -0.1655 -0.2165 7363TIP3 H176712 3.279 10.161 7.897 0.9654 0.9902 -0.3954 7363TIP3 H276713 3.302 10.265 8.005 -6.3237 0.2807 2.4530 7364TIP3 OH276714 11.107 9.102 10.676 1.2101 0.0960 0.0147 7364TIP3 H176715 11.168 9.162 10.632 1.5348 -0.5628 -0.4353 7364TIP3 H276716 11.038 9.160 10.710 1.3471 0.6933 -0.6958 7365TIP3 OH276717 11.162 1.762 11.492 -0.1643 -0.4576 0.0979 7365TIP3 H176718 11.135 1.734 11.579 1.8214 -2.6747 0.0807 7365TIP3 H276719 11.196 1.850 11.505 -2.2053 0.2710 1.0253 7366TIP3 OH276720 4.862 9.537 8.934 -0.0576 -0.4306 0.3497 7366TIP3 H176721 4.923 9.509 8.865 0.2011 -3.4934 1.6595 7366TIP3 H276722 4.787 9.477 8.925 -0.6878 0.1005 1.7819 7367TIP3 OH276723 1.232 2.878 9.213 0.0845 0.2077 -0.3042 7367TIP3 H176724 1.152 2.920 9.182 0.0633 -0.9015 -1.8362 7367TIP3 H276725 1.268 2.940 9.277 -2.0241 0.6797 0.5074 7368TIP3 OH276726 7.320 11.146 8.209 0.2482 -0.4906 0.0154 7368TIP3 H176727 7.396 11.132 8.151 2.1700 0.9140 2.0340 7368TIP3 H276728 7.307 11.241 8.207 2.0611 -0.0117 3.7360 7369TIP3 OH276729 4.554 8.078 9.948 -0.4379 0.1607 -0.0065 7369TIP3 H176730 4.592 8.042 9.869 -2.5101 -2.3359 0.0030 7369TIP3 H276731 4.481 8.132 9.917 -0.9220 -0.3878 0.1685 7370TIP3 OH276732 8.915 6.899 12.914 -0.4600 -0.3664 -0.0282 7370TIP3 H176733 8.973 6.879 12.987 1.5162 0.6908 -1.2124 7370TIP3 H276734 8.872 6.981 12.939 0.0880 -0.0944 0.0372 7371TIP3 OH276735 6.381 4.156 11.724 -0.0905 -0.2032 -0.0751 7371TIP3 H176736 6.363 4.197 11.640 -0.6957 -1.6210 -0.6748 7371TIP3 H276737 6.370 4.226 11.788 0.4628 0.9188 -1.1684 7372TIP3 OH276738 11.038 4.383 9.082 0.7000 0.2388 0.2207 7372TIP3 H176739 10.994 4.309 9.124 -1.2906 0.5566 -1.1147 7372TIP3 H276740 11.027 4.456 9.143 -0.8099 0.3276 -0.1106 7373TIP3 OH276741 11.267 8.966 14.105 -0.2057 0.1464 -0.0432 7373TIP3 H176742 11.175 8.942 14.118 0.4326 -1.9380 1.0091 7373TIP3 H276743 11.286 8.940 14.015 -0.6945 0.7468 -0.3206 7374TIP3 OH276744 3.975 4.157 10.483 -0.3825 -0.1078 -0.1953 7374TIP3 H176745 4.040 4.152 10.412 1.4126 0.5990 1.2917 7374TIP3 H276746 3.935 4.244 10.473 2.2425 1.4469 1.4640 7375TIP3 OH276747 6.925 0.184 9.077 -0.1481 0.6100 0.2865 7375TIP3 H176748 6.960 0.140 9.000 0.5567 -2.5675 2.2337 7375TIP3 H276749 7.001 0.197 9.134 -1.1799 -1.0968 2.1811 7376TIP3 OH276750 8.479 1.039 13.568 -0.5071 0.1639 -0.2686 7376TIP3 H176751 8.555 0.988 13.540 -0.9796 -1.5332 1.3151 7376TIP3 H276752 8.412 1.022 13.501 0.1581 0.8520 -1.1283 7377TIP3 OH276753 11.057 9.202 7.558 0.3014 0.1549 -0.1213 7377TIP3 H176754 11.131 9.147 7.580 1.9161 1.7871 -1.1745 7377TIP3 H276755 11.007 9.210 7.639 1.3715 -0.8452 0.6567 7378TIP3 OH276756 1.986 4.404 10.506 -0.0502 -0.5292 0.2389 7378TIP3 H176757 1.897 4.424 10.476 0.0267 -1.4219 -0.6314 7378TIP3 H276758 1.993 4.309 10.499 0.6991 -0.5540 1.1060 7379TIP3 OH276759 7.597 6.339 10.384 0.2407 0.1207 0.2368 7379TIP3 H176760 7.646 6.290 10.450 1.3081 0.3915 -0.3388 7379TIP3 H276761 7.520 6.285 10.365 0.6739 -0.6390 0.6345 7380TIP3 OH276762 0.268 10.095 8.898 -0.3771 0.1986 0.6618 7380TIP3 H176763 0.213 10.095 8.976 0.6541 0.5013 1.4170 7380TIP3 H276764 0.342 10.151 8.921 0.1618 -0.0566 -0.3800 7381TIP3 OH276765 10.509 2.612 8.118 -0.7780 -0.1099 0.0759 7381TIP3 H176766 10.416 2.625 8.133 -0.7354 -1.6727 2.0985 7381TIP3 H276767 10.539 2.561 8.193 1.5402 -0.3974 -0.9476 7382TIP3 OH276768 5.650 0.360 9.025 -0.3593 0.4260 -0.4302 7382TIP3 H176769 5.635 0.418 8.951 -0.6301 0.1546 -0.5947 7382TIP3 H276770 5.743 0.369 9.045 -0.1349 0.0178 -1.2210 7383TIP3 OH276771 5.739 10.237 9.577 -0.1936 -0.3263 0.1532 7383TIP3 H176772 5.711 10.154 9.539 0.2248 0.3833 -1.8316 7383TIP3 H276773 5.665 10.265 9.631 -0.0691 -2.2789 1.4418 7384TIP3 OH276774 7.014 2.944 12.723 -0.3171 0.4535 -0.0110 7384TIP3 H176775 6.924 2.967 12.747 -0.5461 -0.8860 0.4768 7384TIP3 H276776 7.048 2.898 12.800 1.2359 2.0564 0.3266 7385TIP3 OH276777 8.339 9.232 7.281 -0.0275 -0.1805 -0.4249 7385TIP3 H176778 8.246 9.228 7.303 -0.1690 1.8588 -0.4785 7385TIP3 H276779 8.343 9.202 7.190 -0.4911 -1.1483 -0.1388 7386TIP3 OH276780 9.511 0.727 13.497 -0.3249 -0.0939 0.4715 7386TIP3 H176781 9.534 0.693 13.583 -0.6709 1.6188 1.2684 7386TIP3 H276782 9.580 0.695 13.439 0.1628 -0.8662 1.4541 7387TIP3 OH276783 8.000 10.128 9.451 -0.1200 -0.2573 -0.2057 7387TIP3 H176784 7.919 10.080 9.440 0.8590 -1.8138 -0.9619 7387TIP3 H276785 8.025 10.155 9.363 1.4070 -1.9668 -0.3660 7388TIP3 OH276786 1.420 4.062 14.930 -0.6547 -0.1535 -0.1686 7388TIP3 H176787 1.373 4.131 14.976 -1.2834 -0.0555 -0.9491 7388TIP3 H276788 1.357 3.990 14.923 0.1494 -1.0315 1.0991 7389TIP3 OH276789 0.125 9.451 12.355 0.3105 -0.0089 -0.1892 7389TIP3 H176790 0.184 9.459 12.430 1.3344 -1.4254 -0.8062 7389TIP3 H276791 0.181 9.462 12.279 -0.7306 1.5073 -0.7950 7390TIP3 OH276792 7.694 9.130 8.790 -0.1590 -0.3185 0.4549 7390TIP3 H176793 7.736 9.210 8.759 3.0519 -1.7131 0.7903 7390TIP3 H276794 7.705 9.132 8.885 -2.4712 0.0168 0.7742 7391TIP3 OH276795 11.060 8.510 11.492 0.7019 0.1180 0.9481 7391TIP3 H176796 11.122 8.495 11.421 2.0019 0.0297 2.0640 7391TIP3 H276797 10.996 8.571 11.455 1.2798 -0.0167 -0.3306 7392TIP3 OH276798 4.728 10.300 7.921 -0.1070 0.5483 0.0428 7392TIP3 H176799 4.645 10.347 7.909 -1.2315 -1.7056 -1.6877 7392TIP3 H276800 4.727 10.274 8.013 -0.2431 2.3841 0.6017 7393TIP3 OH276801 5.056 1.676 12.638 0.3681 -0.2191 -0.4056 7393TIP3 H176802 5.099 1.715 12.562 -0.9992 0.8008 -0.6809 7393TIP3 H276803 5.036 1.750 12.696 -1.4325 -0.5732 -0.5106 7394TIP3 OH276804 5.612 3.143 10.153 -0.3987 0.1333 -0.1799 7394TIP3 H176805 5.575 3.057 10.133 -1.5061 0.0455 1.9463 7394TIP3 H276806 5.547 3.205 10.119 -1.1105 0.0373 0.9585 7395TIP3 OH276807 3.550 0.426 10.941 0.0564 -0.3876 0.2977 7395TIP3 H176808 3.488 0.413 10.869 0.2174 1.0790 -0.1523 7395TIP3 H276809 3.567 0.339 10.975 0.4165 -1.2114 -1.8366 7396TIP3 OH276810 10.636 10.798 8.058 -0.2640 0.0983 0.2807 7396TIP3 H176811 10.621 10.703 8.062 2.4888 -0.3997 1.0613 7396TIP3 H276812 10.708 10.808 7.996 -0.7269 1.7290 -0.0283 7397TIP3 OH276813 11.277 1.213 15.065 0.0572 0.0337 -0.0321 7397TIP3 H176814 11.293 1.157 15.140 2.3002 1.6661 0.8283 7397TIP3 H276815 11.194 1.256 15.083 -0.4939 -1.2024 0.4364 7398TIP3 OH276816 5.358 4.164 12.958 -0.4370 -0.1294 -0.1986 7398TIP3 H176817 5.312 4.148 13.040 -0.2283 1.7627 0.3344 7398TIP3 H276818 5.310 4.237 12.918 1.4589 1.2675 -0.0733 7399TIP3 OH276819 0.520 2.273 13.975 -0.8122 -0.0769 -0.5648 7399TIP3 H176820 0.518 2.182 13.944 -0.6392 0.3381 -1.8475 7399TIP3 H276821 0.481 2.323 13.904 1.6070 1.1792 -1.1202 7400TIP3 OH276822 6.066 0.924 11.381 -0.2551 -0.1429 0.1681 7400TIP3 H176823 5.995 0.875 11.423 0.4414 -1.3070 0.0618 7400TIP3 H276824 6.022 0.992 11.329 -1.2068 0.1158 1.2753 7401TIP3 OH276825 1.399 7.968 8.085 -0.1712 -0.4226 -0.3922 7401TIP3 H176826 1.475 7.925 8.125 -0.6541 -0.9467 -0.0175 7401TIP3 H276827 1.414 8.062 8.100 2.6830 -0.0118 -4.2971 7402TIP3 OH276828 9.004 2.064 9.278 -0.4528 0.0690 -0.1571 7402TIP3 H176829 8.956 2.116 9.342 -0.2481 -0.8433 0.7692 7402TIP3 H276830 9.004 2.117 9.198 -2.1918 0.4835 0.0918 7403TIP3 OH276831 4.927 9.229 10.288 -0.2044 -0.6930 0.1924 7403TIP3 H176832 5.017 9.220 10.317 0.2569 0.6132 -0.7496 7403TIP3 H276833 4.881 9.264 10.365 0.4466 0.1995 0.1947 7404TIP3 OH276834 5.519 9.617 7.740 0.5357 -0.2364 -0.6688 7404TIP3 H176835 5.498 9.550 7.805 -1.4418 1.9635 1.1133 7404TIP3 H276836 5.455 9.605 7.671 -0.4705 0.3824 0.1291 7405TIP3 OH276837 11.265 4.285 10.317 0.8651 -0.1580 -0.5529 7405TIP3 H176838 11.220 4.221 10.372 -1.1021 0.9091 -0.7966 7405TIP3 H276839 11.273 4.242 10.232 1.2017 -0.7315 -0.2328 7406TIP3 OH276840 10.083 2.614 9.739 -0.0023 0.1163 0.3113 7406TIP3 H176841 10.117 2.695 9.775 0.4330 0.0455 0.0668 7406TIP3 H276842 10.157 2.553 9.740 -0.0526 0.0263 -0.4142 7407TIP3 OH276843 1.218 10.087 7.541 -0.6393 0.1256 -0.0259 7407TIP3 H176844 1.252 10.003 7.512 -0.0964 0.6900 -1.0961 7407TIP3 H276845 1.141 10.102 7.485 0.6732 1.4322 -1.5639 7408TIP3 OH276846 5.822 0.026 7.085 1.0979 -0.2552 -0.1513 7408TIP3 H176847 5.918 0.026 7.081 1.1571 -1.8518 0.3562 7408TIP3 H276848 5.796 -0.053 7.037 0.1627 -0.8961 1.3301 7409TIP3 OH276849 6.355 1.759 12.324 -0.5862 -0.1242 -0.0619 7409TIP3 H176850 6.374 1.670 12.354 2.6970 -0.2360 -1.9864 7409TIP3 H276851 6.321 1.804 12.401 1.5162 -1.9956 2.0950 7410TIP3 OH276852 3.664 7.892 9.738 0.0238 0.2592 -0.1611 7410TIP3 H176853 3.619 7.809 9.750 2.8683 -1.3226 0.4440 7410TIP3 H276854 3.610 7.956 9.784 -0.3772 -1.9146 2.6553 7411TIP3 OH276855 3.230 10.494 12.822 -0.2542 0.2272 -0.3517 7411TIP3 H176856 3.225 10.460 12.733 0.5180 0.0489 -0.3278 7411TIP3 H276857 3.305 10.554 12.821 0.4606 -0.6314 0.4559 7412TIP3 OH276858 1.057 1.672 9.669 -0.2881 -0.4395 0.0672 7412TIP3 H176859 1.001 1.611 9.622 -0.8071 0.1814 -0.1442 7412TIP3 H276860 1.052 1.645 9.760 1.4727 -2.2378 -0.3134 7413TIP3 OH276861 8.560 9.659 9.604 -0.2166 0.9407 0.6407 7413TIP3 H176862 8.643 9.683 9.645 1.0864 -1.9321 -0.0466 7413TIP3 H276863 8.536 9.576 9.645 -1.0127 0.0667 -1.4317 7414TIP3 OH276864 10.749 7.764 7.536 -0.4926 0.0716 -0.3886 7414TIP3 H176865 10.752 7.726 7.448 -0.8480 -0.6620 -0.0873 7414TIP3 H276866 10.793 7.849 7.527 -1.7547 0.6305 -1.5870 7415TIP3 OH276867 3.202 2.643 14.541 0.7298 -0.1487 0.0220 7415TIP3 H176868 3.110 2.617 14.530 0.8198 -0.5169 0.1131 7415TIP3 H276869 3.205 2.681 14.629 0.4270 0.9361 -0.4279 7416TIP3 OH276870 9.611 1.498 7.900 -0.1136 -0.2296 0.8536 7416TIP3 H176871 9.685 1.450 7.938 0.1532 0.6979 1.5308 7416TIP3 H276872 9.652 1.570 7.852 -0.5834 0.5018 1.5285 7417TIP3 OH276873 9.137 2.151 14.223 -0.6404 -0.0425 0.1243 7417TIP3 H176874 9.081 2.083 14.259 0.5532 -2.3475 -2.0222 7417TIP3 H276875 9.077 2.211 14.178 -1.5961 -0.7925 0.3699 7418TIP3 OH276876 9.059 8.518 10.788 -0.6157 -0.0253 -0.3260 7418TIP3 H176877 9.109 8.481 10.860 0.5812 -1.3248 -1.7531 7418TIP3 H276878 9.010 8.444 10.752 -2.4154 0.9241 0.0975 7419TIP3 OH276879 3.017 3.129 12.647 0.4699 -0.0238 0.3429 7419TIP3 H176880 3.082 3.102 12.583 0.5086 -1.8062 1.0735 7419TIP3 H276881 3.066 3.140 12.729 0.4054 2.1311 0.1556 7420TIP3 OH276882 8.063 6.269 11.033 -0.3648 0.2198 0.0465 7420TIP3 H176883 8.071 6.199 10.968 0.9928 -0.3771 0.8260 7420TIP3 H276884 8.028 6.343 10.984 -1.0843 -0.7547 -0.9685 7421TIP3 OH276885 5.372 6.551 12.930 -0.0482 -0.4223 0.3774 7421TIP3 H176886 5.285 6.564 12.893 -1.0273 -0.7398 2.4370 7421TIP3 H276887 5.408 6.639 12.939 0.1510 -0.3265 -1.0845 7422TIP3 OH276888 5.300 7.102 10.995 -0.4108 0.3359 -0.2078 7422TIP3 H176889 5.395 7.112 11.002 -0.2094 -0.5118 -1.3776 7422TIP3 H276890 5.273 7.173 10.936 -0.4660 0.4175 -0.0837 7423TIP3 OH276891 11.191 11.365 10.580 -0.4030 -0.2867 0.0701 7423TIP3 H176892 11.146 11.391 10.500 -1.6655 -1.1270 0.4759 7423TIP3 H276893 11.269 11.319 10.551 -1.6420 -1.9650 -0.7216 7424TIP3 OH276894 7.643 10.801 10.327 -0.1853 -0.5280 0.4105 7424TIP3 H176895 7.626 10.892 10.352 -0.5378 1.1597 -4.7744 7424TIP3 H276896 7.720 10.806 10.270 -0.4336 -3.4330 -0.3580 7425TIP3 OH276897 6.029 0.856 11.754 -0.3456 0.3456 -0.2137 7425TIP3 H176898 6.110 0.904 11.766 -0.0838 0.0629 -0.8270 7425TIP3 H276899 5.979 0.908 11.691 -1.4765 1.5287 1.5574 7426TIP3 OH276900 5.418 9.835 11.261 0.8022 -0.1834 0.0856 7426TIP3 H176901 5.493 9.776 11.255 -0.0398 -1.9364 3.6440 7426TIP3 H276902 5.418 9.865 11.352 -2.3486 0.3469 0.0285 7427TIP3 OH276903 5.703 9.651 10.895 0.5626 -0.2556 -0.3277 7427TIP3 H176904 5.792 9.686 10.909 1.1834 -0.9549 -2.1530 7427TIP3 H276905 5.718 9.564 10.858 -0.8975 -0.4202 -0.5566 7428TIP3 OH276906 3.535 3.172 13.666 -0.3667 0.3410 -0.7595 7428TIP3 H176907 3.600 3.109 13.635 -0.2627 -0.8878 1.7549 7428TIP3 H276908 3.451 3.127 13.654 -0.4353 0.4062 -0.5276 7429TIP3 OH276909 8.710 6.348 10.816 -0.4005 -0.2750 0.5935 7429TIP3 H176910 8.665 6.394 10.885 1.0949 -0.5944 1.8358 7429TIP3 H276911 8.794 6.392 10.807 -0.7409 0.1017 -1.4238 7430TIP3 OH276912 6.249 1.890 11.100 0.4267 0.1689 0.6939 7430TIP3 H176913 6.201 1.876 11.019 1.0479 -1.4248 0.5838 7430TIP3 H276914 6.190 1.944 11.153 -0.5238 0.1479 -0.3025 7431TIP3 OH276915 5.559 5.462 11.802 -0.6317 0.7294 0.3318 7431TIP3 H176916 5.579 5.373 11.774 -0.4874 0.8039 0.1974 7431TIP3 H276917 5.477 5.483 11.757 0.5278 1.5246 -1.5525 7432TIP3 OH276918 3.883 8.829 9.349 0.1729 -0.1067 0.9892 7432TIP3 H176919 3.938 8.794 9.279 0.2639 0.9357 0.5195 7432TIP3 H276920 3.940 8.828 9.426 1.2415 1.8936 0.2922 7433TIP3 OH276921 4.695 0.418 10.234 -0.1298 -0.3006 -0.6625 7433TIP3 H176922 4.747 0.480 10.284 -2.8967 1.3481 0.4215 7433TIP3 H276923 4.696 0.452 10.144 1.8485 -1.2065 -1.0381 7434TIP3 OH276924 6.068 7.350 8.981 0.2275 0.4400 0.6639 7434TIP3 H176925 6.120 7.407 9.037 0.2897 -0.0154 1.0719 7434TIP3 H276926 5.978 7.379 8.993 0.2425 0.3476 0.9906 7435TIP3 OH276927 9.437 9.484 9.121 -1.0858 -0.4235 -0.0388 7435TIP3 H176928 9.470 9.535 9.047 2.1108 -3.1551 -0.7563 7435TIP3 H276929 9.495 9.506 9.194 -0.7041 -1.7331 0.0788 7436TIP3 OH276930 6.811 1.414 9.879 0.4205 -0.1735 -0.5261 7436TIP3 H176931 6.720 1.430 9.902 0.0253 -3.0007 0.1972 7436TIP3 H276932 6.860 1.442 9.957 0.0838 0.3345 -0.4933 7437TIP3 OH276933 4.928 9.914 11.861 0.3311 0.0465 -0.4398 7437TIP3 H176934 4.878 9.832 11.857 -0.5090 0.5679 -0.8917 7437TIP3 H276935 5.012 9.889 11.901 -0.5556 -0.7092 1.0502 7438TIP3 OH276936 5.358 0.404 10.898 0.0521 0.0388 0.3459 7438TIP3 H176937 5.280 0.443 10.858 -0.0407 -1.5956 -1.2360 7438TIP3 H276938 5.426 0.413 10.831 0.4441 -1.0281 0.5799 7439TIP3 OH276939 9.089 0.379 11.819 -0.4823 0.7261 0.1536 7439TIP3 H176940 9.078 0.474 11.824 -1.9397 0.5752 0.0887 7439TIP3 H276941 9.001 0.345 11.812 0.0910 -0.5693 -1.2173 7440TIP3 OH276942 3.571 7.718 12.212 -0.7033 -0.2681 0.1036 7440TIP3 H176943 3.628 7.693 12.140 -1.3121 0.9177 -0.8484 7440TIP3 H276944 3.587 7.812 12.224 -0.0910 -0.5845 2.0195 7441TIP3 OH276945 7.907 7.275 9.322 -0.1397 -0.8614 0.2525 7441TIP3 H176946 7.843 7.228 9.376 -1.1397 -1.1294 -1.0983 7441TIP3 H276947 7.936 7.348 9.377 -1.0823 -1.1442 1.1626 7442TIP3 OH276948 0.187 10.732 14.056 0.4444 -0.1637 -0.3046 7442TIP3 H176949 0.142 10.815 14.041 -0.0187 -0.4566 -0.5498 7442TIP3 H276950 0.170 10.713 14.149 0.8754 0.2008 -0.1452 7443TIP3 OH276951 5.383 5.788 11.175 0.4610 0.0906 0.8737 7443TIP3 H176952 5.435 5.844 11.117 -0.7679 -0.5578 -0.9694 7443TIP3 H276953 5.422 5.701 11.164 -0.6176 -0.3052 -0.1400 7444TIP3 OH276954 8.297 5.199 10.082 -0.6728 0.4683 0.0269 7444TIP3 H176955 8.295 5.118 10.031 -0.1190 -0.3455 1.2599 7444TIP3 H276956 8.377 5.243 10.053 -0.0095 -0.3059 0.6550 7445TIP3 OH276957 11.393 8.730 9.703 -0.0402 -0.4844 0.6874 7445TIP3 H176958 11.392 8.823 9.685 -0.8466 -0.6717 -0.3136 7445TIP3 H276959 11.456 8.720 9.776 0.9936 0.6701 -0.0066 7446TIP3 OH276960 0.954 1.937 9.849 -0.0855 0.2055 0.2110 7446TIP3 H176961 0.992 1.941 9.762 3.1722 -0.8846 1.4144 7446TIP3 H276962 0.893 1.863 9.845 3.4839 -3.0859 -0.1729 7447TIP3 OH276963 9.146 9.186 7.022 -0.3401 -0.7877 -0.2462 7447TIP3 H176964 9.161 9.142 7.105 2.3157 0.2895 -0.0561 7447TIP3 H276965 9.076 9.136 6.980 -1.6227 -1.4735 2.4977 7448TIP3 OH276966 10.113 9.439 7.996 0.0566 0.1365 -0.2792 7448TIP3 H176967 10.199 9.457 8.034 0.3314 1.7235 -1.5534 7448TIP3 H276968 10.116 9.346 7.974 1.5630 0.2309 -0.5789 7449TIP3 OH276969 5.563 7.657 7.950 0.2365 0.3989 0.1218 7449TIP3 H176970 5.626 7.649 8.021 0.0220 -1.7222 0.1517 7449TIP3 H276971 5.562 7.570 7.910 -1.8506 0.7019 -0.5878 7450TIP3 OH276972 4.056 10.017 12.997 0.3802 0.1831 0.4926 7450TIP3 H176973 4.017 10.080 13.057 1.3892 -0.2984 1.6973 7450TIP3 H276974 4.003 9.938 13.006 1.2017 -0.2638 1.6537 7451TIP3 OH276975 4.199 4.959 12.315 0.5830 -0.0139 0.1360 7451TIP3 H176976 4.104 4.951 12.307 0.5085 -1.0987 1.6142 7451TIP3 H276977 4.232 4.923 12.232 -0.2836 1.6562 -0.9900 7452TIP3 OH276978 5.420 11.053 9.632 0.2408 -0.4549 0.1453 7452TIP3 H176979 5.390 11.049 9.723 -0.9194 -0.1727 -0.2058 7452TIP3 H276980 5.477 10.977 9.622 -0.3621 -1.0182 0.8493 7453TIP3 OH276981 0.942 10.106 9.184 0.3756 0.2023 0.1788 7453TIP3 H176982 1.034 10.127 9.169 0.4663 -0.5126 -0.3612 7453TIP3 H276983 0.940 10.010 9.188 -0.4838 0.1461 -0.9247 7454TIP3 OH276984 1.895 4.267 12.248 0.5137 0.0674 -0.2794 7454TIP3 H176985 1.953 4.224 12.186 1.0126 0.0019 0.2257 7454TIP3 H276986 1.899 4.213 12.327 1.8272 1.4632 0.6783 7455TIP3 OH276987 1.834 7.039 7.320 -0.8074 -0.0549 0.1585 7455TIP3 H176988 1.867 6.978 7.387 1.0512 0.1018 -0.5565 7455TIP3 H276989 1.739 7.025 7.320 -0.7561 -0.7732 2.1161 7456TIP3 OH276990 2.205 10.882 10.006 -0.3558 -0.1378 -0.2549 7456TIP3 H176991 2.193 10.935 10.084 -0.6244 -2.0788 1.0808 7456TIP3 H276992 2.288 10.913 9.969 -0.6477 1.3835 0.2879 7457TIP3 OH276993 9.747 11.534 13.320 -0.1810 0.0249 -0.1487 7457TIP3 H176994 9.756 11.462 13.383 -0.4866 -2.1030 -2.3789 7457TIP3 H276995 9.838 11.557 13.298 -0.0771 -0.0346 0.2078 7458TIP3 OH276996 9.306 10.531 11.332 -0.0544 0.6807 0.7180 7458TIP3 H176997 9.400 10.512 11.328 -0.3582 -0.8768 0.2222 7458TIP3 H276998 9.266 10.447 11.355 -1.2277 1.6739 2.4999 7459TIP3 OH276999 5.576 1.025 8.977 -0.3101 0.1935 -0.3072 7459TIP3 H177000 5.633 1.097 8.949 -0.8888 0.4492 -0.8625 7459TIP3 H277001 5.590 0.956 8.913 0.4478 -0.3023 0.3813 7460TIP3 OH277002 5.720 9.539 12.334 0.1306 -0.5847 -0.2485 7460TIP3 H177003 5.625 9.532 12.335 0.0976 -1.2540 -2.4536 7460TIP3 H277004 5.749 9.479 12.403 -1.0227 -1.4463 -0.4660 7461TIP3 OH277005 7.605 10.248 11.772 0.3587 0.0980 -0.2247 7461TIP3 H177006 7.563 10.265 11.856 0.2656 -2.9434 0.4636 7461TIP3 H277007 7.686 10.299 11.775 -0.3443 1.2124 1.0316 7462TIP3 OH277008 10.719 1.816 11.429 -0.4905 -0.2885 0.0577 7462TIP3 H177009 10.782 1.749 11.454 1.0733 0.8256 -0.6931 7462TIP3 H277010 10.667 1.831 11.508 -0.0155 -1.4299 0.6177 7463TIP3 OH277011 10.790 9.195 10.225 0.2219 -0.1564 0.2500 7463TIP3 H177012 10.844 9.271 10.203 0.7828 -0.6556 -0.1308 7463TIP3 H277013 10.701 9.222 10.203 0.1782 0.9847 1.6912 7464TIP3 OH277014 8.921 7.433 8.612 -0.4154 0.1935 -0.1626 7464TIP3 H177015 8.923 7.338 8.621 1.2670 0.0667 -1.3881 7464TIP3 H277016 8.914 7.465 8.702 -0.8586 -1.0895 0.2737 7465TIP3 OH277017 7.561 8.081 9.423 -0.2810 -0.9783 -0.1135 7465TIP3 H177018 7.634 8.142 9.416 -1.4651 0.5193 0.0105 7465TIP3 H277019 7.540 8.059 9.332 0.7753 -2.0170 -0.1261 7466TIP3 OH277020 10.783 6.734 13.968 -0.0406 -0.5293 -0.6947 7466TIP3 H177021 10.873 6.702 13.962 -0.0320 -0.7618 0.4811 7466TIP3 H277022 10.766 6.740 14.062 -1.7336 -1.8279 -0.8725 7467TIP3 OH277023 2.941 0.492 8.781 -0.5019 -0.0840 0.5707 7467TIP3 H177024 2.857 0.537 8.792 -0.7780 -0.8581 1.9822 7467TIP3 H277025 3.007 0.558 8.803 -0.8871 -0.2349 2.3572 7468TIP3 OH277026 10.272 6.739 13.593 -0.3113 -0.1610 -0.5652 7468TIP3 H177027 10.258 6.826 13.556 2.6746 -0.0083 -1.6115 7468TIP3 H277028 10.248 6.679 13.523 0.6095 -0.0475 -0.9856 7469TIP3 OH277029 9.999 0.713 10.741 0.0379 0.2287 -0.0584 7469TIP3 H177030 10.077 0.693 10.690 0.1736 -1.7341 0.8505 7469TIP3 H277031 9.939 0.640 10.724 -1.2485 1.2358 -0.0154 7470TIP3 OH277032 9.921 2.724 11.756 -0.5791 -0.1131 0.0911 7470TIP3 H177033 9.934 2.678 11.673 -1.6785 -1.4134 0.6116 7470TIP3 H277034 9.885 2.809 11.730 -3.4056 -1.4431 -0.7076 7471TIP3 OH277035 4.926 10.275 12.636 0.2785 0.0002 0.2080 7471TIP3 H177036 4.835 10.306 12.644 -0.4129 -1.7617 -0.3964 7471TIP3 H277037 4.941 10.268 12.542 0.6190 -0.8709 0.3187 7472TIP3 OH277038 5.184 6.450 8.832 -0.1343 -0.0374 0.2089 7472TIP3 H177039 5.164 6.501 8.910 -1.8524 -0.1169 -0.1500 7472TIP3 H277040 5.165 6.509 8.759 3.3495 0.7513 -0.2380 7473TIP3 OH277041 9.790 7.871 7.941 0.0299 0.3198 0.4380 7473TIP3 H177042 9.755 7.808 7.878 2.7547 0.3756 -1.3278 7473TIP3 H277043 9.830 7.817 8.009 1.3571 0.0738 -0.4861 7474TIP3 OH277044 3.315 0.294 14.413 -0.0082 -0.3933 0.0736 7474TIP3 H177045 3.376 0.288 14.487 0.3885 0.1978 -0.1995 7474TIP3 H277046 3.371 0.307 14.336 -0.4418 -0.5700 -0.2776 7475TIP3 OH277047 4.388 1.860 7.858 -1.1139 -0.0462 -0.3375 7475TIP3 H177048 4.385 1.843 7.953 2.6989 -1.6784 -0.3039 7475TIP3 H277049 4.315 1.809 7.823 -1.6231 -0.7794 1.6059 7476TIP3 OH277050 10.848 11.524 8.817 0.3808 -0.3163 -0.1134 7476TIP3 H177051 10.860 11.453 8.880 1.7167 0.5499 0.6684 7476TIP3 H277052 10.753 11.531 8.806 0.0205 -0.0168 2.4288 7477TIP3 OH277053 3.194 8.030 10.975 0.6068 -0.3407 -0.8024 7477TIP3 H177054 3.101 8.047 10.955 0.3879 -0.4066 0.1141 7477TIP3 H277055 3.201 8.046 11.069 1.6632 0.2319 -0.9710 7478TIP3 OH277056 5.718 6.076 12.842 0.2429 -0.2880 0.5724 7478TIP3 H177057 5.664 5.998 12.842 0.7242 -0.6414 -0.2275 7478TIP3 H277058 5.705 6.115 12.928 -0.6385 -0.8011 0.6818 7479TIP3 OH277059 10.340 9.255 9.620 0.2330 -0.1285 -0.2116 7479TIP3 H177060 10.365 9.320 9.555 1.3866 -0.8680 -0.5371 7479TIP3 H277061 10.272 9.203 9.578 -0.1856 0.4159 -0.2127 7480TIP3 OH277062 0.416 3.998 8.328 -0.0592 -0.4534 0.0296 7480TIP3 H177063 0.330 4.039 8.322 -0.3273 -1.1715 -1.9497 7480TIP3 H277064 0.478 4.068 8.308 -0.2727 -0.2003 0.2613 7481TIP3 OH277065 1.689 3.736 14.525 -0.7852 -0.3512 -0.1402 7481TIP3 H177066 1.598 3.711 14.505 -1.0228 0.9892 -0.9173 7481TIP3 H277067 1.682 3.790 14.603 -0.6796 -0.1315 -0.2813 7482TIP3 OH277068 4.930 0.434 11.176 0.4283 0.0624 0.1449 7482TIP3 H177069 5.015 0.414 11.138 0.0427 -0.1151 -0.6369 7482TIP3 H277070 4.949 0.499 11.244 1.1075 0.4781 -0.4305 7483TIP3 OH277071 2.093 9.841 7.720 -0.2477 -0.3944 0.6061 7483TIP3 H177072 2.152 9.902 7.763 1.0716 -0.3067 -1.2276 7483TIP3 H277073 2.118 9.755 7.754 1.7028 -0.4758 -0.9070 7484TIP3 OH277074 7.257 7.947 11.737 -0.1759 0.2081 -0.0239 7484TIP3 H177075 7.280 7.994 11.658 -1.4699 0.3714 -0.3309 7484TIP3 H277076 7.273 8.010 11.808 1.2412 -0.0312 -0.1103 7485TIP3 OH277077 4.054 3.024 11.679 0.2256 0.7276 0.3826 7485TIP3 H177078 3.986 2.973 11.723 -1.6346 1.0539 -1.9201 7485TIP3 H277079 4.122 2.960 11.657 -0.8913 -0.2815 -0.2237 7486TIP3 OH277080 1.457 2.074 13.130 0.0799 0.4334 -0.1349 7486TIP3 H177081 1.551 2.090 13.136 0.1365 -0.5495 3.0727 7486TIP3 H277082 1.451 1.980 13.111 -0.1511 -0.2736 3.0099 7487TIP3 OH277083 3.060 9.319 13.035 -0.3103 -0.0195 -0.0438 7487TIP3 H177084 3.127 9.252 13.048 -0.3788 0.1861 1.6113 7487TIP3 H277085 3.065 9.340 12.942 0.5185 -1.4620 -0.3597 7488TIP3 OH277086 6.553 1.512 7.975 0.3478 -0.5873 0.5408 7488TIP3 H177087 6.477 1.482 8.024 -0.3175 1.3056 0.7318 7488TIP3 H277088 6.518 1.573 7.910 1.7723 1.1830 1.3379 7489TIP3 OH277089 7.660 10.365 7.505 -0.0092 -0.5307 -0.5372 7489TIP3 H177090 7.593 10.360 7.437 -0.5370 0.2706 -0.0833 7489TIP3 H277091 7.700 10.278 7.504 -0.3690 -0.7083 -1.4957 7490TIP3 OH277092 5.798 9.118 9.404 -0.0826 0.6103 -0.3685 7490TIP3 H177093 5.824 9.037 9.361 0.3231 0.4928 0.0969 7490TIP3 H277094 5.708 9.101 9.434 0.7506 -0.4841 1.6860 7491TIP3 OH277095 7.421 2.184 10.872 -0.0454 0.0646 0.6349 7491TIP3 H177096 7.404 2.250 10.805 -0.3996 -1.2063 -0.5901 7491TIP3 H277097 7.338 2.172 10.917 0.0278 0.4694 0.8776 7492TIP3 OH277098 3.421 10.917 8.699 -0.1008 0.2819 0.2107 7492TIP3 H177099 3.403 10.974 8.624 0.0178 0.4133 0.2818 7492TIP3 H277100 3.392 10.830 8.671 0.1972 0.2766 -0.0898 7493TIP3 OH277101 10.075 1.884 7.593 -0.4268 -0.0337 -0.1098 7493TIP3 H177102 10.023 1.879 7.513 2.0811 1.6788 -1.9859 7493TIP3 H277103 10.156 1.837 7.572 0.1020 0.0191 1.6297 7494TIP3 OH277104 0.214 5.773 8.999 -0.3881 -0.0859 -0.1028 7494TIP3 H177105 0.299 5.748 9.036 -0.5635 0.1927 0.4876 7494TIP3 H277106 0.167 5.690 8.988 -0.5238 -0.1320 0.7632 7495TIP3 OH277107 7.004 6.549 11.842 0.0371 -0.5787 -0.4554 7495TIP3 H177108 7.003 6.644 11.829 -1.5819 -0.7525 -1.9416 7495TIP3 H277109 7.086 6.532 11.889 0.2247 1.5629 0.0871 7496TIP3 OH277110 10.981 1.216 14.579 -0.2273 0.2422 -0.0595 7496TIP3 H177111 10.896 1.172 14.584 0.3266 -0.6865 2.4054 7496TIP3 H277112 10.997 1.227 14.485 -1.7755 -2.1173 -0.6796 7497TIP3 OH277113 9.036 11.242 14.504 0.4037 0.0049 -0.5659 7497TIP3 H177114 9.039 11.335 14.526 -1.7541 0.4036 -1.6902 7497TIP3 H277115 9.068 11.237 14.414 0.3389 -0.3072 -0.5731 7498TIP3 OH277116 7.771 3.901 9.312 0.4700 0.0047 0.2898 7498TIP3 H177117 7.677 3.908 9.295 0.4210 -0.9373 0.1327 7498TIP3 H277118 7.780 3.920 9.405 -0.1512 -2.0063 0.8017 7499TIP3 OH277119 8.963 9.606 10.180 -0.0344 0.3942 0.3042 7499TIP3 H177120 8.957 9.662 10.257 0.1097 0.3032 0.3818 7499TIP3 H277121 9.055 9.582 10.175 0.0319 0.7278 -0.1282 7500TIP3 OH277122 4.822 9.858 7.108 0.2394 -0.0804 -0.2552 7500TIP3 H177123 4.763 9.919 7.064 -0.0265 -0.3347 -0.2552 7500TIP3 H277124 4.765 9.805 7.163 0.4744 -0.2951 -0.2151 7501TIP3 OH277125 0.234 11.467 11.031 0.2137 0.4098 0.0598 7501TIP3 H177126 0.258 11.469 10.938 0.7802 -0.0880 0.1943 7501TIP3 H277127 0.293 11.529 11.073 -1.3194 2.1340 -0.1831 7502TIP3 OH277128 1.709 8.531 9.868 -0.3112 -0.0444 0.1289 7502TIP3 H177129 1.760 8.474 9.925 -0.4977 -0.6406 -0.2967 7502TIP3 H277130 1.746 8.518 9.781 0.1422 1.0531 0.1383 7503TIP3 OH277131 8.916 11.506 8.451 -0.3017 0.5554 0.0446 7503TIP3 H177132 8.962 11.567 8.510 1.3334 0.6968 -1.2895 7503TIP3 H277133 8.979 11.435 8.438 -0.8769 0.2291 -1.0203 7504TIP3 OH277134 2.729 6.302 14.743 0.2864 -1.0761 -0.7888 7504TIP3 H177135 2.756 6.233 14.804 -1.0005 -1.8896 -1.1151 7504TIP3 H277136 2.721 6.380 14.797 1.8958 -1.1067 -0.4373 7505TIP3 OH277137 7.940 6.101 9.191 0.1997 0.6602 -0.4132 7505TIP3 H177138 7.975 6.063 9.271 0.2947 1.7136 0.0620 7505TIP3 H277139 7.850 6.070 9.186 1.2212 -2.4707 -1.8827 7506TIP3 OH277140 0.107 6.050 11.186 -0.1173 0.0776 0.0780 7506TIP3 H177141 0.082 6.033 11.277 -2.1324 -0.3573 -0.5019 7506TIP3 H277142 0.114 6.146 11.180 0.5213 0.0867 0.7807 7507TIP3 OH277143 10.004 11.368 7.752 -0.0700 -0.0306 0.2374 7507TIP3 H177144 10.079 11.365 7.811 1.1704 -0.3233 -1.2819 7507TIP3 H277145 9.966 11.280 7.757 -0.0344 -0.0216 0.6757 7508TIP3 OH277146 2.478 1.750 14.340 -0.3662 -0.2272 -0.1981 7508TIP3 H177147 2.477 1.710 14.427 -1.5314 -0.7922 -0.4518 7508TIP3 H277148 2.394 1.725 14.301 -0.7090 1.6009 -0.7619 7509TIP3 OH277149 10.893 2.018 10.061 0.2614 1.5290 -0.7479 7509TIP3 H177150 10.847 2.102 10.064 -2.0163 0.3953 -1.2751 7509TIP3 H277151 10.856 1.973 9.985 0.0534 -0.6343 0.5253 7510TIP3 OH277152 7.316 9.663 9.806 0.3478 -0.2045 0.6329 7510TIP3 H177153 7.289 9.578 9.841 -0.5084 0.6028 1.9978 7510TIP3 H277154 7.236 9.714 9.800 0.9475 0.7434 0.4541 7511TIP3 OH277155 1.148 10.194 6.779 0.1893 0.0967 -0.2036 7511TIP3 H177156 1.200 10.144 6.842 -0.7510 -0.5867 0.0506 7511TIP3 H277157 1.068 10.143 6.769 -1.2067 1.9795 0.7562 7512TIP3 OH277158 8.396 0.409 10.356 -0.2472 0.3967 0.3411 7512TIP3 H177159 8.346 0.330 10.377 -0.5559 0.9023 1.6052 7512TIP3 H277160 8.405 0.407 10.261 -1.3475 -0.4976 0.2327 7513TIP3 OH277161 8.324 1.889 13.926 -0.4786 0.3921 -0.2591 7513TIP3 H177162 8.392 1.877 13.860 1.2123 -0.1051 1.4809 7513TIP3 H277163 8.294 1.800 13.946 -0.0636 0.4102 0.5108 7514TIP3 OH277164 1.321 3.896 9.279 -0.4832 -0.1456 -0.3576 7514TIP3 H177165 1.307 3.891 9.374 0.0512 2.3841 -0.0799 7514TIP3 H277166 1.414 3.875 9.268 -0.9835 -2.5933 -0.6429 7515TIP3 OH277167 2.493 6.399 13.410 0.2633 0.0113 -0.0135 7515TIP3 H177168 2.473 6.307 13.393 -1.5635 0.4074 -0.1379 7515TIP3 H277169 2.421 6.430 13.463 0.6334 1.4975 -0.3342 7516TIP3 OH277170 6.206 10.720 8.624 0.2879 -0.0160 0.6555 7516TIP3 H177171 6.220 10.789 8.690 0.0225 0.6932 -0.0180 7516TIP3 H277172 6.134 10.752 8.571 -0.2831 -1.1286 0.7249 7517TIP3 OH277173 9.874 1.024 11.902 -0.0918 0.5955 0.2149 7517TIP3 H177174 9.968 1.038 11.917 -0.2637 3.0945 -0.6733 7517TIP3 H277175 9.843 0.984 11.983 1.6649 -0.0297 0.6389 7518TIP3 OH277176 2.240 6.008 14.047 0.0020 -0.1462 0.5442 7518TIP3 H177177 2.250 5.970 14.134 1.4773 1.0709 0.9565 7518TIP3 H277178 2.156 5.975 14.015 -0.3186 -1.0218 2.2125 7519TIP3 OH277179 6.219 4.612 10.553 0.0601 -0.8973 0.4405 7519TIP3 H177180 6.281 4.653 10.613 0.5026 0.4171 -0.8440 7519TIP3 H277181 6.133 4.643 10.581 0.2566 -0.3527 0.4592 7520TIP3 OH277182 8.268 9.429 12.137 0.4341 -0.0246 0.9633 7520TIP3 H177183 8.237 9.496 12.076 -0.5575 0.1120 1.5994 7520TIP3 H277184 8.359 9.413 12.110 -0.3103 -0.8623 -1.3638 7521TIP3 OH277185 3.942 0.647 13.402 0.1397 0.4664 -0.7525 7521TIP3 H177186 3.944 0.553 13.385 1.4370 0.5505 -1.1828 7521TIP3 H277187 3.874 0.680 13.344 -0.0904 -0.1591 -0.8502 7522TIP3 OH277188 8.479 3.012 12.125 0.7719 0.0223 0.0900 7522TIP3 H177189 8.568 3.018 12.090 0.8067 1.5991 0.3458 7522TIP3 H277190 8.488 2.968 12.209 0.8519 -2.6980 -1.2367 7523TIP3 OH277191 11.346 2.917 11.477 0.1715 0.5858 -0.1125 7523TIP3 H177192 11.317 2.923 11.386 -1.0434 -1.2698 0.0963 7523TIP3 H277193 11.378 2.827 11.486 0.0004 0.6481 1.3529 7524TIP3 OH277194 0.658 8.465 14.198 -0.1003 -0.0354 -0.5769 7524TIP3 H177195 0.687 8.374 14.206 -0.1540 0.0903 1.5985 7524TIP3 H277196 0.596 8.477 14.270 -0.6258 1.5438 -1.2438 7525TIP3 OH277197 8.898 11.495 11.617 0.3561 -0.2146 -0.2376 7525TIP3 H177198 8.950 11.488 11.537 0.0614 -0.3492 -0.4220 7525TIP3 H277199 8.948 11.446 11.682 0.2094 -0.7854 -0.5449 7526TIP3 OH277200 10.496 11.578 11.489 0.3820 -0.3561 -0.0430 7526TIP3 H177201 10.559 11.650 11.498 -1.1118 1.0575 -0.2970 7526TIP3 H277202 10.549 11.499 11.492 2.2178 0.7808 -0.7000 7527TIP3 OH277203 11.033 0.620 11.966 0.8683 -0.0002 0.1127 7527TIP3 H177204 11.056 0.707 11.932 0.4251 0.2534 0.4530 7527TIP3 H277205 10.976 0.638 12.041 3.2095 -0.4999 2.1146 7528TIP3 OH277206 8.917 7.922 14.449 -0.2016 0.0711 -0.4585 7528TIP3 H177207 8.961 7.838 14.436 -0.2314 0.2662 -1.9809 7528TIP3 H277208 8.877 7.915 14.535 -2.2705 -2.4375 -1.4953 7529TIP3 OH277209 0.939 11.433 12.327 -0.4004 -0.0507 0.5577 7529TIP3 H177210 0.885 11.508 12.302 1.4087 0.1990 -3.3824 7529TIP3 H277211 0.884 11.356 12.310 -0.2430 0.2585 -1.6039 7530TIP3 OH277212 6.783 10.132 8.593 0.1113 0.7164 -0.3510 7530TIP3 H177213 6.720 10.073 8.636 -0.4299 0.4637 -1.4494 7530TIP3 H277214 6.761 10.219 8.627 -0.6947 0.6018 -0.5615 7531TIP3 OH277215 3.884 3.717 7.783 0.7541 -0.2334 0.3477 7531TIP3 H177216 3.838 3.738 7.702 0.8190 0.5188 0.4941 7531TIP3 H277217 3.859 3.627 7.803 -0.6532 0.1508 0.4128 7532TIP3 OH277218 6.439 0.166 8.823 -0.0283 -0.2604 0.0492 7532TIP3 H177219 6.521 0.174 8.872 0.1509 -1.0349 -0.1097 7532TIP3 H277220 6.435 0.074 8.798 -1.6985 -0.5649 1.3421 7533TIP3 OH277221 4.844 2.949 8.913 0.1070 -0.6572 -0.0983 7533TIP3 H177222 4.749 2.945 8.918 -0.1536 0.0173 -2.7630 7533TIP3 H277223 4.862 3.027 8.860 2.1364 -0.8175 0.2636 7534TIP3 OH277224 2.546 7.963 12.190 0.0668 -0.6338 -0.1464 7534TIP3 H177225 2.467 7.960 12.243 -1.1605 2.4685 -1.5826 7534TIP3 H277226 2.516 7.946 12.100 0.9241 0.9513 -0.7606 7535TIP3 OH277227 7.914 9.851 9.261 -0.1427 -0.5201 -0.3850 7535TIP3 H177228 7.841 9.873 9.319 0.0729 -0.9415 0.0489 7535TIP3 H277229 7.991 9.855 9.317 0.0264 -1.3027 -0.5524 7536TIP3 OH277230 8.134 1.437 9.111 0.4789 0.3248 -0.1441 7536TIP3 H177231 8.125 1.521 9.067 1.3392 -0.2378 -1.4417 7536TIP3 H277232 8.063 1.384 9.077 1.3024 -0.1969 -1.1013 7537TIP3 OH277233 11.406 9.923 9.811 -0.2549 -0.4551 0.2924 7537TIP3 H177234 11.422 9.996 9.871 2.5183 -0.2020 -0.5895 7537TIP3 H277235 11.357 9.962 9.739 1.6814 0.7959 -0.4521 7538TIP3 OH277236 7.703 10.872 9.058 0.2637 -0.0504 -0.0666 7538TIP3 H177237 7.773 10.902 8.999 0.7032 -0.9785 -0.0373 7538TIP3 H277238 7.727 10.782 9.079 -0.3916 -0.0344 0.7895 7539TIP3 OH277239 0.996 2.843 13.447 0.3212 -0.1622 0.0723 7539TIP3 H177240 1.065 2.809 13.504 0.5084 0.6323 0.3270 7539TIP3 H277241 1.007 2.938 13.450 -0.0164 -0.0842 -0.8526 7540TIP3 OH277242 10.070 4.729 9.817 0.7706 0.3400 -0.0937 7540TIP3 H177243 10.094 4.684 9.736 2.2741 -0.2422 0.6378 7540TIP3 H277244 9.979 4.704 9.833 0.8184 -0.4568 -0.9903 7541TIP3 OH277245 9.930 1.363 10.802 1.2239 0.0736 -1.3479 7541TIP3 H177246 9.895 1.405 10.880 0.1729 -0.7479 -1.3504 7541TIP3 H277247 9.861 1.301 10.775 0.9716 1.2621 -3.7006 7542TIP3 OH277248 2.961 6.195 8.844 -0.4540 0.2290 -0.6966 7542TIP3 H177249 2.998 6.210 8.930 -3.2395 2.9382 0.2215 7542TIP3 H277250 2.931 6.104 8.846 0.6820 -0.1392 0.6811 7543TIP3 OH277251 6.324 11.074 13.417 -0.2752 0.1341 1.0401 7543TIP3 H177252 6.293 11.161 13.393 1.4773 1.1537 2.2406 7543TIP3 H277253 6.295 11.062 13.508 -0.8019 -0.7018 0.7755 7544TIP3 OH277254 4.987 1.923 12.750 0.0065 -0.0935 -0.8552 7544TIP3 H177255 5.010 2.014 12.732 -2.0533 0.5946 -0.2881 7544TIP3 H277256 4.915 1.904 12.690 0.1187 -1.2226 -0.6574 7545TIP3 OH277257 11.389 1.247 8.595 0.1571 0.2303 -0.3233 7545TIP3 H177258 11.366 1.182 8.528 0.0912 -0.1084 0.0215 7545TIP3 H277259 11.308 1.296 8.609 0.1133 0.1652 -0.3451 7546TIP3 OH277260 9.502 9.419 12.836 -0.2174 0.3837 0.1004 7546TIP3 H177261 9.464 9.346 12.786 -0.6159 0.5193 0.2044 7546TIP3 H277262 9.556 9.376 12.903 0.7511 0.2083 -0.7722 7547TIP3 OH277263 3.071 5.469 10.866 0.0257 0.0026 -0.2846 7547TIP3 H177264 3.155 5.427 10.852 -0.1431 -0.7215 0.7622 7547TIP3 H277265 3.034 5.424 10.942 -1.6658 -0.2567 -1.2079 7548TIP3 OH277266 2.749 8.869 10.884 0.2054 0.4464 -0.0902 7548TIP3 H177267 2.836 8.847 10.917 1.1639 0.7546 -2.2566 7548TIP3 H277268 2.755 8.962 10.862 -0.6521 0.4474 -0.3352 7549TIP3 OH277269 9.263 9.277 10.482 0.2899 -0.7408 -0.5109 7549TIP3 H177270 9.196 9.223 10.524 0.6410 -1.1766 -0.5057 7549TIP3 H277271 9.228 9.366 10.485 0.9725 -0.4938 2.1208 7550TIP3 OH277272 4.924 6.856 13.535 0.1761 -0.9264 -0.4285 7550TIP3 H177273 4.861 6.927 13.542 1.2146 0.0122 -0.2757 7550TIP3 H277274 4.929 6.837 13.441 0.3161 -0.3937 -0.5304 7551TIP3 OH277275 2.684 7.774 13.442 -0.1883 0.5937 1.0026 7551TIP3 H177276 2.591 7.776 13.463 0.0316 -0.9754 2.3051 7551TIP3 H277277 2.722 7.714 13.505 1.9089 1.9837 1.1838 7552TIP3 OH277278 7.362 9.709 7.182 0.3794 -0.2348 -0.4600 7552TIP3 H177279 7.312 9.644 7.132 0.0533 -0.1047 -0.3112 7552TIP3 H277280 7.329 9.793 7.151 1.2020 -0.1207 -1.0577 7553TIP3 OH277281 7.400 4.784 11.553 -0.4883 0.7071 -0.2768 7553TIP3 H177282 7.343 4.711 11.529 0.0293 -0.0443 0.6775 7553TIP3 H277283 7.391 4.846 11.482 -1.0562 -0.2297 -1.0482 7554TIP3 OH277284 9.150 7.040 10.859 0.0672 0.1433 0.1880 7554TIP3 H177285 9.113 7.120 10.896 2.4567 0.9363 1.0218 7554TIP3 H277286 9.080 6.976 10.867 -0.9347 1.3853 2.2291 7555TIP3 OH277287 10.417 8.991 9.725 -0.3270 -0.3783 -0.0537 7555TIP3 H177288 10.329 8.985 9.762 -1.0916 -0.9947 -1.8288 7555TIP3 H277289 10.402 9.022 9.635 1.2695 -0.5339 -0.3978 7556TIP3 OH277290 3.482 1.493 14.340 0.4280 -0.1750 -0.3715 7556TIP3 H177291 3.396 1.511 14.377 1.6417 2.1248 1.7167 7556TIP3 H277292 3.508 1.409 14.376 -0.4953 -0.3624 -0.1391 7557TIP3 OH277293 9.116 8.408 10.335 -0.0550 -0.0495 0.5652 7557TIP3 H177294 9.148 8.412 10.425 0.8999 0.6320 0.2251 7557TIP3 H277295 9.075 8.322 10.327 2.5875 -1.4439 0.7910 7558TIP3 OH277296 7.264 10.339 13.132 0.0958 -0.5851 0.3201 7558TIP3 H177297 7.249 10.310 13.042 2.2894 0.8801 -0.6041 7558TIP3 H277298 7.326 10.412 13.124 -0.5653 0.3983 2.9398 7559TIP3 OH277299 0.417 9.672 11.184 0.1573 0.2035 0.5865 7559TIP3 H177300 0.393 9.734 11.115 0.9575 1.1570 1.1324 7559TIP3 H277301 0.379 9.589 11.156 -0.4673 0.8153 -0.4466 7560TIP3 OH277302 0.410 11.399 7.770 -0.3883 -0.2696 -0.3129 7560TIP3 H177303 0.491 11.351 7.793 0.4765 0.9726 -0.6763 7560TIP3 H277304 0.427 11.489 7.798 -1.4537 0.1168 -0.8863 7561TIP3 OH277305 11.512 3.017 7.004 0.4491 -0.0213 0.0987 7561TIP3 H177306 11.421 2.991 7.017 -1.2246 5.3121 1.9753 7561TIP3 H277307 11.513 3.058 6.918 1.3325 -0.7345 -0.2426 7562TIP3 OH277308 8.334 1.452 13.544 0.3641 0.0120 0.1767 7562TIP3 H177309 8.304 1.385 13.606 1.1536 -0.7519 -0.2495 7562TIP3 H277310 8.425 1.430 13.527 0.8016 1.5499 0.4632 7563TIP3 OH277311 7.885 7.151 10.295 -0.2151 0.0216 0.1636 7563TIP3 H177312 7.826 7.113 10.230 -0.1325 1.9912 -1.1431 7563TIP3 H277313 7.971 7.149 10.253 0.1304 -0.1503 0.8687 7564TIP3 OH277314 5.602 4.363 10.165 -0.0171 0.3896 -0.3034 7564TIP3 H177315 5.651 4.383 10.085 -1.0045 0.2588 -0.9588 7564TIP3 H277316 5.637 4.278 10.194 -0.1252 0.1062 -0.9835 7565TIP3 OH277317 5.660 7.975 10.677 -0.0912 -0.3819 -0.2210 7565TIP3 H177318 5.688 8.046 10.736 -1.7374 0.0779 0.0485 7565TIP3 H277319 5.630 7.905 10.736 -0.8758 -0.2832 -0.4903 7566TIP3 OH277320 9.510 2.579 9.152 -0.1133 0.1133 0.1065 7566TIP3 H177321 9.419 2.604 9.167 -0.0309 1.0294 -0.8003 7566TIP3 H277322 9.553 2.590 9.237 -0.6738 0.4607 0.3475 7567TIP3 OH277323 7.533 2.591 7.582 -0.6121 0.1811 0.3257 7567TIP3 H177324 7.523 2.562 7.491 -0.1236 1.5652 -0.2057 7567TIP3 H277325 7.460 2.551 7.629 -2.2639 1.2888 -1.1594 7568TIP3 OH277326 10.294 1.595 8.531 -0.1822 0.5294 -0.3287 7568TIP3 H177327 10.379 1.583 8.488 0.9770 2.8230 1.1232 7568TIP3 H277328 10.269 1.507 8.559 0.8027 -0.4674 -2.3464 7569TIP3 OH277329 4.849 1.365 9.027 -0.2917 0.3971 -0.3071 7569TIP3 H177330 4.944 1.360 9.020 -0.2762 0.1429 0.0714 7569TIP3 H277331 4.833 1.444 9.079 -0.2911 0.4712 -0.4187 7570TIP3 OH277332 7.029 3.184 8.610 0.8603 -0.0132 -0.4307 7570TIP3 H177333 7.047 3.129 8.687 0.6305 0.9892 0.3532 7570TIP3 H277334 6.953 3.142 8.569 1.1825 -0.7404 -0.3133 7571TIP3 OH277335 5.662 6.454 12.897 0.1110 0.1098 0.7744 7571TIP3 H177336 5.576 6.483 12.868 -0.5789 -0.2506 2.3470 7571TIP3 H277337 5.645 6.381 12.955 1.6127 -1.1246 -0.2524 7572TIP3 OH277338 9.029 9.292 9.490 0.6107 -0.1837 -0.0352 7572TIP3 H177339 8.979 9.257 9.563 0.8474 0.6125 0.5224 7572TIP3 H277340 9.032 9.387 9.506 -1.3892 0.3729 -2.3234 7573TIP3 OH277341 10.377 10.472 11.122 0.5125 0.1221 -0.1577 7573TIP3 H177342 10.375 10.555 11.168 -0.8401 -1.0268 1.9989 7573TIP3 H277343 10.305 10.421 11.159 -0.2122 -1.2012 -3.0535 7574TIP3 OH277344 4.465 6.648 12.773 -0.2658 0.3747 0.7206 7574TIP3 H177345 4.461 6.738 12.806 -0.7478 0.5535 0.1824 7574TIP3 H277346 4.384 6.608 12.802 -0.4123 0.3500 0.2805 7575TIP3 OH277347 4.271 1.860 8.344 0.5377 0.2637 -0.0545 7575TIP3 H177348 4.175 1.859 8.342 0.4758 2.4806 -1.7198 7575TIP3 H277349 4.293 1.903 8.427 0.1207 -0.3694 0.3957 7576TIP3 OH277350 1.347 5.675 12.383 -0.1240 -0.4012 0.0410 7576TIP3 H177351 1.328 5.617 12.457 -0.2119 0.3788 0.6387 7576TIP3 H277352 1.440 5.692 12.390 -0.2330 0.0947 0.2807 7577TIP3 OH277353 10.341 0.483 14.934 0.4023 0.4109 -0.3106 7577TIP3 H177354 10.315 0.405 14.983 1.1123 0.9758 1.0084 7577TIP3 H277355 10.418 0.516 14.980 0.7067 1.3368 -1.4418 7578TIP3 OH277356 2.683 10.163 7.922 -0.4579 -0.3625 -0.7650 7578TIP3 H177357 2.588 10.175 7.921 -0.3391 0.9273 0.6058 7578TIP3 H277358 2.703 10.128 7.835 -2.3440 -2.1720 -0.5714 7579TIP3 OH277359 3.857 6.592 12.993 0.3182 -0.2630 0.1713 7579TIP3 H177360 3.766 6.619 13.009 0.0258 -1.0345 -0.1267 7579TIP3 H277361 3.853 6.545 12.910 0.7851 -1.2406 0.6835 7580TIP3 OH277362 8.850 5.512 12.105 0.4804 -0.4929 -0.3695 7580TIP3 H177363 8.925 5.476 12.152 0.7562 -1.3445 -1.4238 7580TIP3 H277364 8.887 5.573 12.042 0.0757 1.0124 0.7943 7581TIP3 OH277365 2.180 6.044 10.608 -0.0670 -0.4494 -0.1873 7581TIP3 H177366 2.244 6.063 10.677 -0.9900 -0.1371 0.5928 7581TIP3 H277367 2.225 6.069 10.527 0.6898 0.0717 0.3748 7582TIP3 OH277368 0.405 5.944 9.228 -0.0374 -0.1622 0.2811 7582TIP3 H177369 0.410 5.854 9.197 2.4443 0.0622 -0.1755 7582TIP3 H277370 0.489 5.959 9.272 -0.7584 1.6654 1.1341 7583TIP3 OH277371 8.347 1.341 8.237 -0.3822 0.1615 0.2377 7583TIP3 H177372 8.306 1.310 8.157 -0.9217 0.8279 0.2478 7583TIP3 H277373 8.301 1.296 8.308 1.4446 -2.0108 0.1441 7584TIP3 OH277374 2.618 3.293 9.880 -0.2610 0.2482 0.3065 7584TIP3 H177375 2.579 3.243 9.951 1.0559 0.1061 0.9417 7584TIP3 H277376 2.662 3.227 9.826 -1.7036 0.2794 -0.9791 7585TIP3 OH277377 7.699 6.118 9.893 0.0575 0.1891 0.6112 7585TIP3 H177378 7.660 6.099 9.807 -0.7989 -1.1863 1.2690 7585TIP3 H277379 7.769 6.181 9.874 0.0733 -0.2969 -1.1368 7586TIP3 OH277380 7.813 5.923 11.435 0.1260 0.0926 -0.1961 7586TIP3 H177381 7.834 5.959 11.521 1.7168 -2.1892 0.4683 7586TIP3 H277382 7.745 5.859 11.452 1.1929 -1.1369 -0.4199 7587TIP3 OH277383 2.101 0.180 12.362 -0.5057 0.3707 0.0047 7587TIP3 H177384 2.133 0.091 12.349 -1.3172 0.2414 -1.2793 7587TIP3 H277385 2.042 0.174 12.437 0.6474 0.1614 0.9207 7588TIP3 OH277386 4.610 5.438 10.510 -0.3408 0.5107 -0.2773 7588TIP3 H177387 4.587 5.468 10.423 -0.2968 0.7477 -0.2087 7588TIP3 H277388 4.565 5.354 10.520 -2.8090 1.8332 0.5858 7589TIP3 OH277389 6.309 11.487 9.747 0.0541 -0.1513 -0.3134 7589TIP3 H177390 6.285 11.571 9.709 -1.3505 -1.1387 -1.7022 7589TIP3 H277391 6.393 11.464 9.706 -0.6599 -0.4475 -1.6649 7590TIP3 OH277392 3.485 2.139 9.940 0.1324 0.0417 -0.1224 7590TIP3 H177393 3.427 2.149 10.015 0.6554 2.2744 0.0736 7590TIP3 H277394 3.460 2.211 9.881 1.6062 0.0614 -0.7608 7591TIP3 OH277395 6.733 1.780 11.687 0.5059 0.3021 -0.2497 7591TIP3 H177396 6.700 1.777 11.777 1.0995 0.6705 -0.0166 7591TIP3 H277397 6.714 1.869 11.658 -0.9222 -0.2056 -0.9772 7592TIP3 OH277398 7.725 7.046 8.533 -0.1058 -0.3644 0.3485 7592TIP3 H177399 7.726 6.951 8.523 0.2060 -0.3625 0.3563 7592TIP3 H277400 7.632 7.070 8.525 -0.0308 -0.4968 -1.3504 7593TIP3 OH277401 11.088 3.560 9.681 1.2608 -0.1872 0.1110 7593TIP3 H177402 11.163 3.601 9.723 1.0618 0.5822 -0.2722 7593TIP3 H277403 11.072 3.481 9.733 1.8676 0.0297 0.6397 7594TIP3 OH277404 6.063 0.561 10.513 -0.3466 -0.2196 -0.2852 7594TIP3 H177405 6.140 0.607 10.546 -1.6288 1.5158 0.4304 7594TIP3 H277406 6.019 0.626 10.457 -2.1006 -0.6062 0.5723 7595TIP3 OH277407 4.616 8.087 10.211 -0.2264 -0.0373 -0.4170 7595TIP3 H177408 4.709 8.071 10.192 -0.1237 0.5280 -0.4239 7595TIP3 H277409 4.574 8.091 10.125 -0.1057 0.5485 -0.4535 7596TIP3 OH277410 11.470 0.238 12.148 0.2370 0.0963 -0.1341 7596TIP3 H177411 11.455 0.313 12.205 -0.2748 -0.4579 0.4735 7596TIP3 H277412 11.543 0.265 12.092 0.0918 1.0260 0.0998 7597TIP3 OH277413 8.990 10.700 11.041 -0.3354 -0.0161 -0.0898 7597TIP3 H177414 8.956 10.693 11.130 -1.2907 -0.9515 -0.5142 7597TIP3 H277415 9.081 10.671 11.048 -0.9200 -1.8967 0.2874 7598TIP3 OH277416 1.515 0.577 8.835 0.5559 0.1296 -0.3855 7598TIP3 H177417 1.501 0.646 8.900 2.7400 -0.0121 0.2900 7598TIP3 H277418 1.464 0.605 8.759 0.1999 1.7078 0.4006 7599TIP3 OH277419 1.321 4.579 8.057 -0.2032 -0.1418 0.0845 7599TIP3 H177420 1.394 4.640 8.061 -0.3176 -0.0629 1.5110 7599TIP3 H277421 1.252 4.620 8.108 -1.1067 -0.4264 -0.8618 7600TIP3 OH277422 4.829 6.536 8.903 -0.0411 -0.0954 0.0819 7600TIP3 H177423 4.817 6.602 8.835 0.7200 -1.7335 -1.7598 7600TIP3 H277424 4.879 6.580 8.972 -2.9750 2.3656 0.8647 7601TIP3 OH277425 3.515 9.365 8.051 -0.2649 -0.0522 -0.3146 7601TIP3 H177426 3.424 9.338 8.040 0.0635 -0.8901 -1.1551 7601TIP3 H277427 3.511 9.449 8.095 -1.4966 0.5053 -1.4521 7602TIP3 OH277428 8.261 7.207 9.861 -0.0333 0.4193 -0.1032 7602TIP3 H177429 8.299 7.176 9.779 -0.4820 -0.2158 -0.0711 7602TIP3 H277430 8.323 7.273 9.893 -0.6616 1.9096 -1.7901 7603TIP3 OH277431 6.635 5.294 8.733 -0.0243 0.1261 0.5672 7603TIP3 H177432 6.565 5.234 8.758 1.0576 -1.5401 -0.1635 7603TIP3 H277433 6.590 5.372 8.702 -1.5825 -1.0052 -0.1701 7604TIP3 OH277434 9.821 5.162 9.995 -0.4575 -0.0665 0.0420 7604TIP3 H177435 9.729 5.143 9.976 -0.9954 1.5610 0.8593 7604TIP3 H277436 9.869 5.111 9.930 -1.8448 -2.2671 0.6215 7605TIP3 OH277437 9.427 10.764 14.765 0.1237 -0.0810 -0.0157 7605TIP3 H177438 9.502 10.768 14.825 1.3049 1.6309 -1.4916 7605TIP3 H277439 9.353 10.796 14.816 1.3182 2.4150 0.2987 7606TIP3 OH277440 10.161 4.521 12.698 -0.2551 -0.6883 -0.2277 7606TIP3 H177441 10.087 4.461 12.702 -0.9143 0.1731 1.1633 7606TIP3 H277442 10.133 4.590 12.637 -0.4620 -0.5644 0.0035 7607TIP3 OH277443 0.787 4.898 9.813 -0.1880 -0.2626 0.2772 7607TIP3 H177444 0.840 4.895 9.893 0.7099 -1.4303 -0.3378 7607TIP3 H277445 0.814 4.978 9.769 -0.8889 0.5442 1.2409 7608TIP3 OH277446 1.123 10.708 9.477 -0.0876 -0.2735 0.3465 7608TIP3 H177447 1.060 10.651 9.433 -0.5469 -0.5942 1.3897 7608TIP3 H277448 1.092 10.796 9.458 0.4652 -0.3576 -1.0457 7609TIP3 OH277449 5.457 7.984 13.118 -0.6000 -0.0217 -0.2309 7609TIP3 H177450 5.478 8.024 13.033 -0.4954 -1.0342 -0.7051 7609TIP3 H277451 5.391 7.917 13.096 0.9795 -1.7899 0.1143 7610TIP3 OH277452 8.613 6.690 11.052 -0.1568 0.3415 0.2177 7610TIP3 H177453 8.590 6.597 11.051 -0.8302 0.5018 0.0465 7610TIP3 H277454 8.627 6.710 11.144 -0.0105 0.0693 0.2557 7611TIP3 OH277455 10.401 2.403 12.991 0.2288 0.1251 -0.2454 7611TIP3 H177456 10.352 2.328 12.958 -0.5486 0.4788 0.0828 7611TIP3 H277457 10.364 2.478 12.944 0.3033 0.4265 0.1731 7612TIP3 OH277458 11.175 6.689 11.202 -0.2887 0.5191 0.4538 7612TIP3 H177459 11.265 6.711 11.226 -0.1987 0.1607 0.4567 7612TIP3 H277460 11.121 6.724 11.273 -0.1179 0.4145 0.6365 7613TIP3 OH277461 0.975 11.206 8.957 -0.2685 0.3040 0.8040 7613TIP3 H177462 0.949 11.199 8.865 0.1274 0.1964 0.7008 7613TIP3 H277463 1.030 11.284 8.960 -2.1087 1.6652 1.3669 7614TIP3 OH277464 11.411 6.836 11.285 0.7053 -0.8906 -0.4197 7614TIP3 H177465 11.425 6.902 11.353 1.4004 -1.2435 -0.2099 7614TIP3 H277466 11.455 6.872 11.208 -1.8058 0.4849 -1.3430 7615TIP3 OH277467 2.674 4.472 14.687 0.5329 -0.0090 0.1224 7615TIP3 H177468 2.720 4.546 14.726 0.7263 0.7210 -1.4509 7615TIP3 H277469 2.596 4.461 14.741 0.8834 0.8388 0.8221 7616TIP3 OH277470 3.559 2.492 8.515 -0.7724 0.1264 0.2881 7616TIP3 H177471 3.595 2.531 8.436 0.4814 -0.5989 0.4675 7616TIP3 H277472 3.562 2.563 8.580 1.6627 -0.2374 0.6661 7617TIP3 OH277473 8.447 2.181 10.565 0.1717 0.0390 0.2944 7617TIP3 H177474 8.521 2.122 10.582 -0.5183 -1.9120 -2.6718 7617TIP3 H277475 8.403 2.142 10.490 -1.7620 3.1318 -0.3369 7618TIP3 OH277476 9.077 3.699 8.656 0.0476 -0.0666 -0.3678 7618TIP3 H177477 9.050 3.788 8.675 1.5901 -0.0706 2.4086 7618TIP3 H277478 9.003 3.644 8.681 -0.1335 0.3206 -0.0604 7619TIP3 OH277479 0.036 9.216 12.227 -0.7834 0.0656 -0.4392 7619TIP3 H177480 0.075 9.292 12.271 -1.8893 0.5543 -0.2680 7619TIP3 H277481 0.075 9.216 12.140 -0.2857 0.4522 -0.2211 7620TIP3 OH277482 0.248 0.408 14.757 -0.1729 -0.7872 -0.3916 7620TIP3 H177483 0.327 0.460 14.767 -0.1360 -1.0385 0.7636 7620TIP3 H277484 0.223 0.384 14.846 -0.7232 -1.9356 -0.8217 7621TIP3 OH277485 5.796 7.232 10.861 0.2818 -0.1979 0.1680 7621TIP3 H177486 5.857 7.168 10.897 0.2370 -0.4470 -0.1902 7621TIP3 H277487 5.849 7.309 10.841 0.7729 -0.9113 -1.4850 7622TIP3 OH277488 4.635 8.743 8.635 0.4066 -0.2517 -0.7875 7622TIP3 H177489 4.681 8.748 8.551 1.7047 1.7116 -0.0409 7622TIP3 H277490 4.551 8.785 8.619 1.3732 1.8399 -0.7358 7623TIP3 OH277491 2.739 5.957 8.623 0.0585 0.2818 0.0628 7623TIP3 H177492 2.698 5.880 8.582 -0.3430 0.1277 0.7468 7623TIP3 H277493 2.819 5.971 8.571 1.2212 -1.8330 1.1197 7624TIP3 OH277494 4.870 3.506 8.549 -0.7725 0.7082 -0.7239 7624TIP3 H177495 4.825 3.488 8.631 -0.5164 -1.6561 -1.0320 7624TIP3 H277496 4.801 3.501 8.482 -0.9052 2.1955 -0.7236 7625TIP3 OH277497 10.952 8.133 9.820 -0.7393 -0.0735 0.2280 7625TIP3 H177498 10.989 8.168 9.901 -1.9928 -0.0166 0.7986 7625TIP3 H277499 11.028 8.101 9.771 0.0906 0.3557 1.1878 7626TIP3 OH277500 2.291 10.240 8.379 -0.2880 0.2153 0.4090 7626TIP3 H177501 2.366 10.252 8.320 -0.7642 -2.4631 -0.8738 7626TIP3 H277502 2.220 10.211 8.322 -1.1693 -1.1122 2.0925 7627TIP3 OH277503 0.046 3.824 8.343 -0.6924 -0.2119 -0.2305 7627TIP3 H177504 0.032 3.776 8.425 -0.6433 -0.1050 -0.1600 7627TIP3 H277505 -0.034 3.810 8.293 -0.9901 0.2521 0.1005 7628TIP3 OH277506 10.824 7.056 7.982 -0.0242 -0.4822 0.1866 7628TIP3 H177507 10.799 7.061 7.889 -0.7323 0.4537 0.4202 7628TIP3 H277508 10.820 6.962 8.002 0.8370 -0.7874 -0.9075 7629TIP3 OH277509 2.498 7.636 12.882 0.1102 0.2361 0.2736 7629TIP3 H177510 2.412 7.620 12.922 -0.4823 0.8219 -0.7167 7629TIP3 H277511 2.531 7.715 12.925 0.0469 0.1392 0.4979 7630TIP3 OH277512 1.689 8.450 11.699 0.1157 -0.9454 0.3411 7630TIP3 H177513 1.595 8.464 11.693 0.6578 3.7965 -2.7477 7630TIP3 H277514 1.720 8.517 11.759 1.7392 -0.2138 -1.2302 7631TIP3 OH277515 9.308 2.370 13.095 -0.0529 -0.2934 -0.6362 7631TIP3 H177516 9.305 2.278 13.071 1.6816 -0.8271 0.9094 7631TIP3 H277517 9.335 2.370 13.187 0.2989 1.7505 -0.6880 7632TIP3 OH277518 0.301 8.164 11.219 -0.0810 -0.6300 0.5673 7632TIP3 H177519 0.390 8.130 11.212 0.4056 0.2635 1.7877 7632TIP3 H277520 0.293 8.226 11.147 0.5648 -0.1927 0.8549 7633TIP3 OH277521 10.879 4.847 7.621 -0.0060 0.0642 0.2614 7633TIP3 H177522 10.795 4.882 7.590 1.2011 1.2881 -1.9315 7633TIP3 H277523 10.915 4.801 7.545 1.8409 0.6490 0.7227 7634TIP3 OH277524 6.293 1.683 8.014 0.2696 0.2024 0.1205 7634TIP3 H177525 6.354 1.675 7.940 0.4451 -1.5986 0.4043 7634TIP3 H277526 6.283 1.593 8.046 0.4299 0.9542 2.4733 7635TIP3 OH277527 4.179 10.143 7.783 -0.0488 -0.2966 -0.1182 7635TIP3 H177528 4.166 10.164 7.691 -0.4937 0.3454 0.0911 7635TIP3 H277529 4.091 10.129 7.818 0.1554 -1.2512 0.0512 7636TIP3 OH277530 2.263 7.261 14.538 -0.6112 -0.0485 -0.0036 7636TIP3 H177531 2.270 7.354 14.515 -1.1062 -0.1042 -0.4056 7636TIP3 H277532 2.189 7.230 14.486 -1.8853 -0.1472 1.7862 7637TIP3 OH277533 1.909 11.092 9.319 0.2821 0.3358 0.1220 7637TIP3 H177534 1.862 11.100 9.403 0.4918 0.1928 0.2531 7637TIP3 H277535 1.919 10.998 9.306 1.4512 0.3740 0.6113 7638TIP3 OH277536 0.486 8.466 7.985 0.2736 0.3074 0.8435 7638TIP3 H177537 0.496 8.555 7.952 -0.0276 -0.6114 -1.9804 7638TIP3 H277538 0.566 8.421 7.956 -0.2361 -0.6884 0.9565 7639TIP3 OH277539 1.400 6.575 9.226 -0.2208 -0.1317 0.0246 7639TIP3 H177540 1.462 6.545 9.159 -0.7213 0.1378 -0.5759 7639TIP3 H277541 1.416 6.519 9.301 1.7572 0.8531 0.4208 7640TIP3 OH277542 11.122 3.708 9.199 0.4433 0.3685 0.0586 7640TIP3 H177543 11.046 3.676 9.247 0.5944 -0.8175 -0.4457 7640TIP3 H277544 11.197 3.664 9.240 0.4379 -2.1303 -2.2978 7641TIP3 OH277545 3.864 9.180 13.895 -0.1078 0.1181 -0.0575 7641TIP3 H177546 3.833 9.118 13.961 -0.2830 1.0330 0.7353 7641TIP3 H277547 3.810 9.258 13.907 -0.1074 0.3233 -1.2590 7642TIP3 OH277548 10.609 1.455 12.257 0.2487 -0.8202 0.2792 7642TIP3 H177549 10.635 1.401 12.182 -1.7529 -1.3165 -0.1135 7642TIP3 H277550 10.616 1.396 12.332 -0.2509 -1.1287 0.0926 7643TIP3 OH277551 8.873 7.757 12.031 -0.0670 -0.5768 0.8451 7643TIP3 H177552 8.868 7.824 11.962 -1.2691 0.7500 2.1426 7643TIP3 H277553 8.790 7.709 12.023 0.1134 -0.8987 0.9040 7644TIP3 OH277554 9.372 0.912 7.931 0.2675 0.3004 -0.4797 7644TIP3 H177555 9.426 0.838 7.903 -1.5902 -0.9607 -0.9351 7644TIP3 H277556 9.425 0.989 7.912 1.4075 -0.8025 -2.0571 7645TIP3 OH277557 7.995 5.685 14.807 -0.4013 -0.0511 1.0117 7645TIP3 H177558 7.982 5.659 14.898 1.0994 -0.8424 1.0223 7645TIP3 H277559 7.973 5.607 14.756 -0.1461 0.0381 0.7639 7646TIP3 OH277560 5.413 7.606 8.855 -0.0977 -0.5682 -0.3014 7646TIP3 H177561 5.438 7.655 8.933 0.3948 -1.4460 0.1098 7646TIP3 H277562 5.464 7.524 8.861 -2.3684 -2.0442 0.0997 7647TIP3 OH277563 10.302 4.166 11.249 0.1127 -0.0311 -0.2886 7647TIP3 H177564 10.330 4.136 11.336 -1.4993 -0.0139 0.2739 7647TIP3 H277565 10.322 4.259 11.248 0.0974 -0.0220 0.0848 7648TIP3 OH277566 3.190 5.961 10.829 -0.6100 0.1348 0.2995 7648TIP3 H177567 3.100 5.986 10.848 -0.6459 0.6172 -0.4862 7648TIP3 H277568 3.218 6.021 10.760 0.4370 0.2349 0.7902 7649TIP3 OH277569 11.104 1.884 7.520 0.1490 -0.3663 0.0745 7649TIP3 H177570 11.029 1.926 7.479 -0.4262 1.2155 2.5180 7649TIP3 H277571 11.085 1.790 7.515 -0.6412 -0.1403 -1.7399 7650TIP3 OH277572 5.447 10.195 10.402 -0.3026 0.6492 -0.7610 7650TIP3 H177573 5.423 10.238 10.485 0.3397 0.4935 -0.4848 7650TIP3 H277574 5.493 10.263 10.353 0.9968 0.2223 -0.1918 7651TIP3 OH277575 7.165 6.691 9.835 -0.0197 -0.7578 0.5909 7651TIP3 H177576 7.167 6.606 9.880 1.6666 -0.5897 0.9281 7651TIP3 H277577 7.104 6.679 9.763 0.3957 -2.3520 0.4625 7652TIP3 OH277578 0.222 10.007 10.237 -0.0821 0.0533 0.0003 7652TIP3 H177579 0.230 9.914 10.215 -0.2845 0.4514 -1.9179 7652TIP3 H277580 0.278 10.018 10.314 0.2565 -1.5778 0.0239 7653TIP3 OH277581 10.265 7.435 13.566 0.1334 0.3458 0.7858 7653TIP3 H177582 10.190 7.464 13.513 0.0106 0.5782 1.0840 7653TIP3 H277583 10.242 7.346 13.592 1.2948 -0.7504 -1.5923 7654TIP3 OH277584 6.936 0.591 8.977 0.2833 -0.7528 -0.6613 7654TIP3 H177585 6.907 0.507 8.943 -1.4026 -0.7255 0.5856 7654TIP3 H277586 6.856 0.644 8.982 1.0968 0.4844 -0.2048 7655TIP3 OH277587 0.387 6.212 9.378 -0.7334 0.0285 0.2766 7655TIP3 H177588 0.437 6.194 9.458 0.2544 -1.1610 -0.5640 7655TIP3 H277589 0.373 6.126 9.338 -0.2331 0.6609 -1.3801 7656TIP3 OH277590 9.038 7.766 7.766 -0.5103 0.2658 -0.2222 7656TIP3 H177591 9.074 7.824 7.699 -0.1484 0.0324 -0.2328 7656TIP3 H277592 9.106 7.700 7.780 -0.5128 0.4063 0.4970 7657TIP3 OH277593 0.919 8.882 7.268 -0.2704 0.2912 -0.0275 7657TIP3 H177594 0.986 8.818 7.246 0.3907 0.6879 0.8099 7657TIP3 H277595 0.844 8.858 7.213 -0.4189 -1.8557 1.0424 7658TIP3 OH277596 2.604 7.545 12.170 0.1304 0.5123 -0.3526 7658TIP3 H177597 2.622 7.499 12.088 -1.0649 0.2137 -0.4684 7658TIP3 H277598 2.659 7.623 12.167 0.9731 -0.0934 -0.8960 7659TIP3 OH277599 5.214 9.449 7.926 -0.4911 -0.3664 0.0241 7659TIP3 H177600 5.184 9.421 8.013 2.1219 -1.4989 0.6618 7659TIP3 H277601 5.212 9.545 7.930 -1.3285 -0.4101 0.9827 7660TIP3 OH277602 1.874 0.430 14.179 -0.0233 0.0338 -0.0210 7660TIP3 H177603 1.823 0.349 14.175 1.0226 -0.6593 0.2223 7660TIP3 H277604 1.865 0.460 14.269 0.2305 -0.2514 0.1012 7661TIP3 OH277605 0.147 6.400 7.718 0.0039 0.0785 0.1216 7661TIP3 H177606 0.144 6.367 7.808 1.0545 -2.0035 -0.5353 7661TIP3 H277607 0.057 6.396 7.688 -0.3846 0.9466 1.1142 7662TIP3 OH277608 8.057 0.968 10.807 0.1294 -0.3467 0.1406 7662TIP3 H177609 8.051 0.913 10.885 0.0087 -0.9848 -0.3128 7662TIP3 H277610 8.142 1.012 10.815 -0.2439 0.2584 1.0527 7663TIP3 OH277611 4.179 1.402 10.192 -0.2628 0.0051 0.1945 7663TIP3 H177612 4.107 1.457 10.160 1.4147 2.3782 0.2728 7663TIP3 H277613 4.192 1.337 10.123 -1.9668 0.0054 -0.1600 7664TIP3 OH277614 0.649 9.794 9.756 0.1484 -0.3239 0.4892 7664TIP3 H177615 0.561 9.791 9.793 -0.2936 0.3566 -0.4430 7664TIP3 H277616 0.657 9.713 9.706 -0.1846 -0.1353 0.1152 7665TIP3 OH277617 10.614 9.527 9.889 0.5684 -0.5245 -0.0040 7665TIP3 H177618 10.542 9.588 9.875 0.6122 -0.6438 -0.8008 7665TIP3 H277619 10.610 9.506 9.982 0.0501 0.0621 0.1100 7666TIP3 OH277620 7.812 0.537 13.333 -0.0446 0.2494 0.1947 7666TIP3 H177621 7.785 0.459 13.286 0.2048 -0.6859 1.5572 7666TIP3 H277622 7.905 0.523 13.352 0.1645 1.1683 -0.1009 7667TIP3 OH277623 7.420 10.260 11.147 0.7130 -0.1906 0.1872 7667TIP3 H177624 7.484 10.310 11.097 0.4542 0.6757 0.7193 7667TIP3 H277625 7.345 10.252 11.087 1.0850 -0.7108 -0.2210 7668TIP3 OH277626 6.556 11.347 10.488 0.0614 0.7352 0.1155 7668TIP3 H177627 6.504 11.329 10.566 -1.1407 0.4532 -0.7065 7668TIP3 H277628 6.604 11.265 10.472 -0.7152 0.3176 -0.1704 7669TIP3 OH277629 0.291 7.547 7.599 0.0747 -0.1801 -0.4352 7669TIP3 H177630 0.254 7.591 7.675 0.2670 0.0541 -0.4745 7669TIP3 H277631 0.242 7.465 7.593 1.4955 -1.2161 1.2253 7670TIP3 OH277632 5.033 6.780 12.242 -0.0816 0.1025 -0.5732 7670TIP3 H177633 4.980 6.717 12.291 0.6221 -0.7090 -0.8250 7670TIP3 H277634 5.123 6.755 12.261 0.2069 0.4730 -1.3952 7671TIP3 OH277635 5.082 1.644 8.965 -0.4173 -0.0095 -0.3175 7671TIP3 H177636 5.160 1.699 8.970 -0.2278 -0.1462 -1.6549 7671TIP3 H277637 5.112 1.557 8.990 -0.4112 0.1741 0.3498 7672TIP3 OH277638 0.756 11.030 11.779 0.1314 0.0976 0.3672 7672TIP3 H177639 0.812 11.106 11.760 -1.1297 1.1782 0.7583 7672TIP3 H277640 0.726 11.000 11.693 -0.7545 1.1705 0.2803 7673TIP3 OH277641 7.287 9.825 13.633 -0.4107 0.1918 0.2135 7673TIP3 H177642 7.363 9.871 13.597 -0.1587 -0.2924 0.1136 7673TIP3 H277643 7.251 9.885 13.698 0.4660 0.1439 0.7503 7674TIP3 OH277644 1.627 3.560 10.984 -0.3179 -0.1899 0.0877 7674TIP3 H177645 1.671 3.614 11.050 -0.5307 -0.1623 0.2085 7674TIP3 H277646 1.670 3.582 10.902 1.3154 -1.6595 0.4726 7675TIP3 OH277647 4.228 4.720 14.435 -0.1242 -0.6688 0.1055 7675TIP3 H177648 4.252 4.785 14.368 -1.4960 1.0546 1.2199 7675TIP3 H277649 4.272 4.750 14.514 -0.7442 -1.1304 0.6302 7676TIP3 OH277650 10.241 7.113 12.123 0.0497 0.1219 0.3908 7676TIP3 H177651 10.252 7.203 12.092 0.9170 -0.1194 -0.0418 7676TIP3 H277652 10.196 7.069 12.051 0.8521 -0.1078 0.0100 7677TIP3 OH277653 2.676 9.395 10.764 -0.3417 0.1386 0.2648 7677TIP3 H177654 2.707 9.445 10.840 -0.3879 1.0911 -0.3315 7677TIP3 H277655 2.595 9.353 10.795 0.7836 -1.2964 1.4212 7678TIP3 OH277656 2.166 10.633 12.042 0.4566 0.0385 0.2206 7678TIP3 H177657 2.234 10.626 12.109 1.5409 -0.7958 -0.9147 7678TIP3 H277658 2.095 10.577 12.074 -0.0628 1.5197 1.7859 7679TIP3 OH277659 8.307 9.134 8.946 -0.0546 0.3774 0.2612 7679TIP3 H177660 8.314 9.207 9.007 -1.7031 1.6112 -0.9640 7679TIP3 H277661 8.230 9.085 8.975 -1.7675 1.8268 -1.6271 7680TIP3 OH277662 6.811 1.008 11.659 0.2485 -0.3455 0.6586 7680TIP3 H177663 6.778 0.919 11.649 -0.3579 -0.2491 1.5850 7680TIP3 H277664 6.732 1.060 11.680 0.8687 0.0055 2.3102 7681TIP3 OH277665 4.233 7.847 8.732 -0.0238 0.0361 -0.0902 7681TIP3 H177666 4.146 7.814 8.757 -0.5503 -0.3933 -2.2682 7681TIP3 H277667 4.294 7.800 8.789 -1.1711 -0.0738 1.0921 7682TIP3 OH277668 11.143 2.511 11.637 0.1460 0.1978 -0.2774 7682TIP3 H177669 11.113 2.595 11.673 2.2448 0.6068 0.6631 7682TIP3 H277670 11.063 2.460 11.626 -0.8720 0.7783 3.1505 7683TIP3 OH277671 5.087 4.887 10.891 -0.4643 -0.0048 0.6167 7683TIP3 H177672 5.051 4.803 10.918 2.7511 -1.7758 -0.1026 7683TIP3 H277673 5.097 4.879 10.796 1.8375 0.2898 0.7945 7684TIP3 OH277674 7.045 7.357 14.400 0.0275 -0.3194 0.1808 7684TIP3 H177675 7.014 7.291 14.339 1.7134 -1.1684 0.1914 7684TIP3 H277676 7.084 7.307 14.471 -0.1823 0.6872 1.0288 7685TIP3 OH277677 1.419 9.068 9.191 -0.1174 0.1236 -0.0313 7685TIP3 H177678 1.469 9.074 9.272 0.6075 0.2246 -0.4813 7685TIP3 H277679 1.445 8.985 9.153 0.4004 0.5916 -0.7148 7686TIP3 OH277680 3.920 10.305 10.586 -0.1860 -0.0495 0.3465 7686TIP3 H177681 3.911 10.301 10.491 -1.1132 -1.0905 0.4534 7686TIP3 H277682 4.007 10.342 10.601 -0.0228 0.0948 -0.9054 7687TIP3 OH277683 7.513 8.241 13.403 0.0326 -0.2741 -0.5302 7687TIP3 H177684 7.467 8.324 13.411 -0.7005 -0.6326 -0.9063 7687TIP3 H277685 7.572 8.239 13.478 -2.9620 -1.2895 2.0236 7688TIP3 OH277686 8.142 10.534 14.918 -0.1368 -1.1871 -0.5554 7688TIP3 H177687 8.108 10.611 14.963 -0.2255 -0.1475 -2.2870 7688TIP3 H277688 8.190 10.486 14.985 1.1257 1.1219 0.3235 7689TIP3 OH277689 6.435 7.875 12.126 -0.1656 0.4813 -0.4432 7689TIP3 H177690 6.471 7.938 12.064 1.1791 0.9691 0.7902 7689TIP3 H277691 6.487 7.796 12.113 -2.3057 -0.7358 -2.4942 7690TIP3 OH277692 4.198 9.661 8.744 -0.0317 0.4272 0.5669 7690TIP3 H177693 4.160 9.735 8.697 0.4458 2.1024 2.6604 7690TIP3 H277694 4.286 9.652 8.706 0.7547 2.4596 1.7453 7691TIP3 OH277695 2.904 7.819 14.205 0.6666 -0.1366 0.1399 7691TIP3 H177696 2.919 7.871 14.284 -0.7106 -0.2942 0.5438 7691TIP3 H277697 2.896 7.729 14.237 1.7574 -0.4408 -0.4001 7692TIP3 OH277698 1.626 3.873 8.784 -0.1322 0.2387 0.2369 7692TIP3 H177699 1.669 3.925 8.716 -0.1536 0.6412 0.5303 7692TIP3 H277700 1.699 3.829 8.829 -0.1026 0.1344 0.0881 7693TIP3 OH277701 9.088 10.677 9.270 0.1648 -0.3495 -0.0510 7693TIP3 H177702 9.096 10.722 9.186 -1.8956 -0.0227 -0.1267 7693TIP3 H277703 9.160 10.613 9.271 0.9480 0.4725 -1.5085 7694TIP3 OH277704 3.753 6.440 11.450 0.0520 0.1104 0.1693 7694TIP3 H177705 3.754 6.378 11.377 0.1853 -0.7830 0.9123 7694TIP3 H277706 3.674 6.492 11.436 0.2246 0.1456 -0.7615 7695TIP3 OH277707 1.079 1.887 8.044 -0.7638 -0.3799 -0.4123 7695TIP3 H177708 1.122 1.868 7.961 -2.1323 -1.1013 -0.9947 7695TIP3 H277709 1.136 1.950 8.087 0.8411 -1.2803 -1.1385 7696TIP3 OH277710 10.963 8.471 7.621 0.8592 -0.0829 -0.0652 7696TIP3 H177711 10.941 8.422 7.542 0.2548 -1.3351 0.8458 7696TIP3 H277712 10.980 8.404 7.687 -0.9707 0.8973 1.4979 7697TIP3 OH277713 7.447 5.877 14.201 -0.1660 -0.4906 0.1895 7697TIP3 H177714 7.493 5.918 14.274 0.1701 0.5795 -0.5976 7697TIP3 H277715 7.485 5.790 14.195 0.7918 -0.1070 0.4336 7698TIP3 OH277716 6.612 8.961 9.951 -0.0758 -0.2242 0.1550 7698TIP3 H177717 6.534 8.970 9.897 -1.2045 0.9735 1.8618 7698TIP3 H277718 6.589 9.006 10.033 2.3972 0.1377 0.7202 7699TIP3 OH277719 7.847 6.404 11.242 0.0811 0.3347 -0.3695 7699TIP3 H177720 7.818 6.415 11.333 -0.0606 -2.2049 -0.0428 7699TIP3 H277721 7.843 6.310 11.227 1.1054 0.6046 -2.7035 7700TIP3 OH277722 8.419 5.868 8.686 -0.2377 0.0115 0.0160 7700TIP3 H177723 8.476 5.892 8.759 -1.2970 -0.0054 0.8626 7700TIP3 H277724 8.453 5.918 8.612 1.0239 -0.1882 0.4346 7701TIP3 OH277725 1.590 10.003 11.518 0.5635 -0.0757 0.0980 7701TIP3 H177726 1.685 9.992 11.512 0.4538 -2.4733 1.3382 7701TIP3 H277727 1.558 9.988 11.429 1.2034 -1.6840 0.1106 7702TIP3 OH277728 5.965 7.585 12.560 0.1346 0.4646 0.0516 7702TIP3 H177729 6.023 7.576 12.635 -2.2963 -2.1063 1.8222 7702TIP3 H277730 5.893 7.640 12.590 -1.9086 -2.2237 0.5074 7703TIP3 OH277731 8.806 10.278 7.954 -0.0780 -0.0129 -0.2837 7703TIP3 H177732 8.785 10.187 7.933 -0.0743 -0.2128 0.5813 7703TIP3 H277733 8.899 10.286 7.932 -0.0670 -0.2229 -0.3205 7704TIP3 OH277734 2.825 8.443 9.111 0.0408 -0.2096 0.7043 7704TIP3 H177735 2.729 8.446 9.107 0.0650 -0.1827 -0.3082 7704TIP3 H277736 2.845 8.363 9.159 -0.4879 0.1528 1.5489 7705TIP3 OH277737 10.526 7.904 11.104 -0.0485 -0.2785 -0.1636 7705TIP3 H177738 10.431 7.895 11.117 0.1577 -2.4649 0.0961 7705TIP3 H277739 10.565 7.840 11.163 1.5225 -0.7846 -1.6579 7706TIP3 OH277740 0.151 11.278 10.117 -0.0483 0.1196 -0.2139 7706TIP3 H177741 0.161 11.184 10.104 -0.8031 -0.1138 0.8064 7706TIP3 H277742 0.137 11.313 10.029 -1.4458 -0.9425 -0.4487 7707TIP3 OH277743 0.813 9.102 12.608 0.0946 -0.4187 0.6143 7707TIP3 H177744 0.814 9.070 12.698 -2.2180 -0.6957 0.6163 7707TIP3 H277745 0.757 9.179 12.611 0.0003 -0.4204 -0.5798 7708TIP3 OH277746 11.292 3.322 14.486 -0.4860 0.4359 -0.3025 7708TIP3 H177747 11.202 3.328 14.518 0.4366 1.4714 2.3486 7708TIP3 H277748 11.288 3.257 14.416 -3.3462 0.7328 -0.5423 7709TIP3 OH277749 8.840 0.729 12.355 0.2067 0.4985 -0.0115 7709TIP3 H177750 8.868 0.696 12.270 -1.7670 0.7937 -0.8271 7709TIP3 H277751 8.765 0.785 12.336 -0.8017 -0.0617 1.9855 7710TIP3 OH277752 9.371 11.409 8.161 0.0076 0.3050 0.1814 7710TIP3 H177753 9.346 11.462 8.237 0.1597 1.4244 -0.5204 7710TIP3 H277754 9.344 11.320 8.184 -1.6810 0.9196 0.7932 7711TIP3 OH277755 1.401 6.664 7.405 -0.4753 0.1507 -0.5219 7711TIP3 H177756 1.425 6.732 7.342 0.6443 0.3318 0.0686 7711TIP3 H277757 1.483 6.643 7.450 -1.0123 -0.8465 0.0287 7712TIP3 OH277758 1.295 5.019 8.913 0.4316 0.6047 -1.0009 7712TIP3 H177759 1.259 5.001 8.826 0.8487 -0.5000 -0.9513 7712TIP3 H277760 1.380 4.976 8.913 -0.7460 -2.0039 0.9637 7713TIP3 OH277761 3.467 10.173 11.045 -0.7278 -0.4159 0.4910 7713TIP3 H177762 3.493 10.104 11.106 -2.3789 -2.5447 -1.0592 7713TIP3 H277763 3.475 10.132 10.958 0.0910 2.0088 -0.6580 7714TIP3 OH277764 0.978 5.570 14.213 0.3129 -0.0587 -0.0628 7714TIP3 H177765 0.911 5.553 14.147 -0.8349 1.8737 0.5317 7714TIP3 H277766 0.938 5.545 14.296 0.7274 0.0820 0.1848 7715TIP3 OH277767 5.494 2.177 9.595 0.0443 0.2554 -0.4882 7715TIP3 H177768 5.508 2.189 9.689 1.5013 0.7135 -0.7485 7715TIP3 H277769 5.521 2.086 9.579 -1.3230 -0.2171 -0.2900 7716TIP3 OH277770 10.439 1.634 9.647 0.2593 0.0148 -0.2331 7716TIP3 H177771 10.390 1.557 9.618 -1.8119 0.8215 0.9169 7716TIP3 H277772 10.451 1.686 9.568 1.4368 -1.3050 -0.9719 7717TIP3 OH277773 6.208 4.501 8.224 -0.1935 -0.3096 -0.3202 7717TIP3 H177774 6.203 4.543 8.310 0.2097 -0.8094 -0.0430 7717TIP3 H277775 6.132 4.534 8.177 -2.2507 -2.3247 1.2912 7718TIP3 OH277776 8.104 6.311 9.146 -0.4632 0.4962 0.3728 7718TIP3 H177777 8.189 6.286 9.111 -0.1158 1.8655 0.1609 7718TIP3 H277778 8.063 6.229 9.173 0.0085 -0.4116 -1.5313 7719TIP3 OH277779 4.678 9.442 12.008 0.2113 -0.1202 0.0990 7719TIP3 H177780 4.712 9.384 11.940 0.3953 1.0380 -0.8154 7719TIP3 H277781 4.740 9.514 12.012 0.1325 -0.0861 1.4141 7720TIP3 OH277782 6.767 10.264 9.368 -0.2500 0.7489 -0.2512 7720TIP3 H177783 6.792 10.356 9.377 -0.3829 0.8816 -1.1382 7720TIP3 H277784 6.677 10.260 9.402 0.3759 0.5645 1.5215 7721TIP3 OH277785 3.567 10.912 8.345 0.0526 0.2475 0.1311 7721TIP3 H177786 3.479 10.938 8.374 0.5477 0.6530 1.3531 7721TIP3 H277787 3.551 10.855 8.270 -1.2864 -0.2589 0.7612 7722TIP3 OH277788 7.381 10.737 14.284 0.0078 0.5610 0.0821 7722TIP3 H177789 7.443 10.664 14.291 -0.9519 -0.4342 -1.1339 7722TIP3 H277790 7.406 10.783 14.204 0.9915 1.9976 1.1658 7723TIP3 OH277791 8.469 1.621 10.931 -0.3252 0.2120 0.0240 7723TIP3 H177792 8.408 1.557 10.895 -0.1130 -0.4699 0.8339 7723TIP3 H277793 8.476 1.688 10.864 0.5531 -1.3139 -1.4845 7724TIP3 OH277794 5.154 8.983 9.988 0.1963 0.1067 0.2340 7724TIP3 H177795 5.125 9.062 10.033 -1.5051 -1.5221 2.2427 7724TIP3 H277796 5.076 8.950 9.943 1.2132 0.2351 -1.7292 7725TIP3 OH277797 11.533 1.166 8.912 -0.3055 0.2322 0.2437 7725TIP3 H177798 11.583 1.085 8.929 -0.4763 0.0373 -0.1807 7725TIP3 H277799 11.459 1.138 8.859 -0.5609 0.6153 0.3981 7726TIP3 OH277800 5.548 7.919 8.332 -0.2862 0.0954 -0.2655 7726TIP3 H177801 5.525 7.953 8.245 0.1079 -0.8063 -0.7351 7726TIP3 H277802 5.623 7.974 8.359 0.7485 -0.7599 -1.2894 7727TIP3 OH277803 1.989 9.030 9.998 -0.0963 0.3358 0.0081 7727TIP3 H177804 2.058 9.036 9.932 0.0911 -1.4870 -0.0116 7727TIP3 H277805 2.033 9.045 10.081 0.1727 0.0406 -0.0786 7728TIP3 OH277806 0.360 6.956 11.877 -0.6493 0.1224 0.0566 7728TIP3 H177807 0.446 6.938 11.840 -0.2422 2.0923 -0.0419 7728TIP3 H277808 0.372 7.035 11.929 -2.8453 1.7010 -1.6803 7729TIP3 OH277809 2.956 8.997 8.089 0.2404 -0.2768 0.0065 7729TIP3 H177810 2.957 8.918 8.035 0.4869 -0.2202 -0.0722 7729TIP3 H277811 3.042 9.038 8.074 -0.1980 0.4584 -0.6277 7730TIP3 OH277812 9.532 3.991 9.509 0.2048 -0.4566 -0.1067 7730TIP3 H177813 9.528 3.926 9.439 3.0888 -0.5191 -0.3420 7730TIP3 H277814 9.549 3.941 9.588 0.6375 -0.1255 0.0155 7731TIP3 OH277815 6.235 0.036 10.024 -0.4610 0.4832 0.4545 7731TIP3 H177816 6.235 0.125 9.989 -1.4459 0.2284 -0.2431 7731TIP3 H277817 6.234 -0.021 9.947 0.2386 -0.1426 0.8931 7732TIP3 OH277818 2.084 10.035 13.711 0.1996 0.0432 -0.1490 7732TIP3 H177819 2.172 10.072 13.708 0.4328 -0.4696 0.0552 7732TIP3 H277820 2.055 10.033 13.620 -0.7014 2.7158 0.0018 7733TIP3 OH277821 0.222 1.677 8.500 0.3586 -0.7320 0.1319 7733TIP3 H177822 0.159 1.699 8.569 0.5296 2.2132 -0.4979 7733TIP3 H277823 0.297 1.639 8.548 -0.5151 -1.0813 1.2669 7734TIP3 OH277824 0.999 9.760 7.065 -0.2742 -0.0735 0.2517 7734TIP3 H177825 0.915 9.715 7.073 -1.3127 1.5055 -1.0680 7734TIP3 H277826 0.998 9.825 7.136 0.2156 -0.6016 0.7488 7735TIP3 OH277827 11.125 3.285 9.747 -0.1041 -0.3039 -0.0548 7735TIP3 H177828 11.169 3.241 9.674 0.6196 0.0840 0.1427 7735TIP3 H277829 11.044 3.235 9.760 -1.6003 1.1040 -2.8300 7736TIP3 OH277830 3.868 2.105 15.127 -0.2119 0.0970 0.1141 7736TIP3 H177831 3.924 2.084 15.201 -1.1463 -0.8708 0.5625 7736TIP3 H277832 3.804 2.034 15.124 -0.0084 -0.0477 -1.8122 7737TIP3 OH277833 3.839 4.393 10.416 -0.2899 -0.4140 -0.2203 7737TIP3 H177834 3.846 4.489 10.418 -0.0223 -0.4421 0.9136 7737TIP3 H277835 3.771 4.376 10.351 0.2557 0.5027 -1.0724 7738TIP3 OH277836 0.312 9.358 12.822 0.3802 -0.5841 -0.2841 7738TIP3 H177837 0.337 9.271 12.791 0.6031 0.5150 -3.5643 7738TIP3 H277838 0.224 9.345 12.859 -0.3410 -1.9406 -2.3095 7739TIP3 OH277839 4.726 4.657 14.643 -0.3981 0.1292 -0.1077 7739TIP3 H177840 4.655 4.683 14.701 -0.9908 1.1991 -1.2540 7739TIP3 H277841 4.804 4.654 14.699 -1.5164 -2.6346 1.5453 7740TIP3 OH277842 9.661 8.158 12.353 0.0283 0.5482 -0.3926 7740TIP3 H177843 9.673 8.236 12.406 1.1806 -0.3249 0.6958 7740TIP3 H277844 9.623 8.190 12.271 -1.1492 2.0109 0.6698 7741TIP3 OH277845 4.573 5.602 7.886 -0.0199 0.2503 0.4844 7741TIP3 H177846 4.646 5.552 7.925 -1.0740 -0.3153 1.8007 7741TIP3 H277847 4.579 5.688 7.927 0.7794 0.6935 -0.5245 7742TIP3 OH277848 1.386 0.418 12.545 -0.4112 -0.1326 -0.2215 7742TIP3 H177849 1.433 0.396 12.464 -0.2545 1.9255 -0.7398 7742TIP3 H277850 1.318 0.351 12.552 1.7728 -2.4982 -0.0938 7743TIP3 OH277851 9.336 5.235 8.642 -0.2387 0.1052 0.0302 7743TIP3 H177852 9.255 5.185 8.654 0.4241 -0.9736 0.0777 7743TIP3 H277853 9.393 5.207 8.714 0.4633 0.2816 -0.4480 7744TIP3 OH277854 2.464 7.506 11.571 0.1435 0.1214 0.1395 7744TIP3 H177855 2.551 7.504 11.610 -0.1131 -0.4968 0.7126 7744TIP3 H277856 2.468 7.574 11.504 0.6771 1.0304 1.0744 7745TIP3 OH277857 4.042 11.168 13.461 0.0159 -0.2343 0.2461 7745TIP3 H177858 4.050 11.145 13.368 -0.9825 0.2735 0.0237 7745TIP3 H277859 4.128 11.203 13.485 0.8421 -1.9602 -0.0165 7746TIP3 OH277860 1.684 9.191 13.049 0.6141 0.4744 0.0581 7746TIP3 H177861 1.636 9.274 13.047 -0.1136 0.0512 -1.3664 7746TIP3 H277862 1.616 9.124 13.055 0.9563 -0.1463 -2.1723 7747TIP3 OH277863 7.723 8.032 12.281 -0.1828 0.0519 0.7033 7747TIP3 H177864 7.653 8.002 12.340 -0.9660 -0.4750 -0.4694 7747TIP3 H277865 7.715 8.127 12.282 2.0113 0.3712 4.0693 7748TIP3 OH277866 2.239 8.420 9.511 0.4172 0.3845 -0.1728 7748TIP3 H177867 2.231 8.389 9.421 0.0237 1.7220 -0.6195 7748TIP3 H277868 2.208 8.346 9.564 -0.0548 -0.1542 -1.1619 7749TIP3 OH277869 8.066 6.736 11.726 0.3124 -0.4887 1.0879 7749TIP3 H177870 8.146 6.709 11.771 1.0021 0.0789 0.2443 7749TIP3 H277871 8.035 6.657 11.682 0.8129 -0.5431 0.8328 7750TIP3 OH277872 1.224 3.666 12.181 0.6642 0.4126 -0.2291 7750TIP3 H177873 1.296 3.655 12.118 1.1568 -1.3509 0.5917 7750TIP3 H277874 1.254 3.620 12.259 -0.3218 1.7971 1.0159 7751TIP3 OH277875 8.014 11.037 12.437 -0.1915 -0.0771 -0.4925 7751TIP3 H177876 8.104 11.057 12.412 0.1076 -2.0509 -1.1478 7751TIP3 H277877 7.995 10.953 12.395 -1.5878 -0.7905 1.4488 7752TIP3 OH277878 0.977 7.643 10.534 0.0411 -0.1510 -0.6691 7752TIP3 H177879 0.964 7.664 10.442 0.9390 -0.3057 -0.8400 7752TIP3 H277880 1.045 7.576 10.534 1.4767 1.2497 0.2078 7753TIP3 OH277881 5.542 5.305 12.313 -0.2320 0.3629 0.3207 7753TIP3 H177882 5.484 5.297 12.390 -2.1167 0.4358 -1.0120 7753TIP3 H277883 5.614 5.246 12.331 -0.0773 1.1425 2.6015 7754TIP3 OH277884 10.029 10.164 12.259 -0.4444 -0.0666 0.0882 7754TIP3 H177885 10.016 10.244 12.311 2.7956 0.3040 0.5520 7754TIP3 H277886 10.057 10.195 12.173 0.0419 -0.6806 0.0155 7755TIP3 OH277887 10.206 4.730 9.024 -0.2957 -0.2132 0.0193 7755TIP3 H177888 10.245 4.715 8.938 2.0842 1.3511 0.7286 7755TIP3 H277889 10.234 4.818 9.048 -0.0109 -0.9580 2.7910 7756TIP3 OH277890 4.174 1.028 14.490 -0.0773 0.2403 -0.1732 7756TIP3 H177891 4.249 0.985 14.532 -0.6576 -1.5942 -0.8962 7756TIP3 H277892 4.097 0.989 14.534 -0.6338 1.6045 0.1092 7757TIP3 OH277893 0.202 10.024 7.059 0.3410 0.1229 -0.2497 7757TIP3 H177894 0.157 9.975 7.127 -0.1070 1.3690 0.3887 7757TIP3 H277895 0.233 10.103 7.103 -1.2233 1.6785 -1.7519 7758TIP3 OH277896 4.778 4.049 8.184 0.0184 -0.1784 -0.4678 7758TIP3 H177897 4.683 4.049 8.193 0.0836 1.6517 0.7436 7758TIP3 H277898 4.811 4.058 8.273 1.2379 1.7399 -1.0487 7759TIP3 OH277899 4.500 6.921 11.957 -0.1721 -0.2010 -0.2850 7759TIP3 H177900 4.525 6.837 11.920 -1.6392 -1.5775 1.6303 7759TIP3 H277901 4.572 6.944 12.016 0.6260 0.3588 -1.4385 7760TIP3 OH277902 1.426 1.560 13.294 0.6560 -0.4742 0.2427 7760TIP3 H177903 1.448 1.489 13.354 2.1187 -2.0268 -1.9676 7760TIP3 H277904 1.372 1.520 13.226 -1.5259 1.3714 0.7657 7761TIP3 OH277905 7.409 8.665 11.015 0.1815 -0.4658 -0.0514 7761TIP3 H177906 7.404 8.581 11.060 1.4073 -0.6407 -0.2087 7761TIP3 H277907 7.424 8.642 10.923 3.7313 -0.1287 0.3174 7762TIP3 OH277908 8.199 9.766 14.035 -0.2456 -0.3417 -0.1065 7762TIP3 H177909 8.262 9.749 13.965 -0.7353 -0.6105 -0.4876 7762TIP3 H277910 8.150 9.685 14.044 -2.0324 0.5209 -1.3540 7763TIP3 OH277911 0.697 2.493 11.948 0.1782 -0.0943 0.1562 7763TIP3 H177912 0.649 2.410 11.948 2.0679 -1.2671 -1.4265 7763TIP3 H277913 0.764 2.481 12.016 1.5205 -0.6135 -1.1853 7764TIP3 OH277914 6.491 9.915 9.723 0.0375 0.3658 0.3896 7764TIP3 H177915 6.406 9.895 9.684 -0.1004 0.8454 0.4310 7764TIP3 H277916 6.544 9.836 9.710 -0.6386 -0.1973 0.9856 7765TIP3 OH277917 1.832 3.965 11.862 -0.2861 0.4517 -0.6102 7765TIP3 H177918 1.798 3.909 11.792 -0.0707 1.0984 -1.2532 7765TIP3 H277919 1.798 3.927 11.942 -0.5714 -0.2916 -1.0735 7766TIP3 OH277920 1.403 6.081 14.293 -0.2599 -0.1082 0.3916 7766TIP3 H177921 1.492 6.105 14.321 0.0530 -1.1512 0.3294 7766TIP3 H277922 1.359 6.055 14.374 -0.2722 -0.3315 0.3116 7767TIP3 OH277923 0.357 6.537 13.607 -0.6211 0.1563 0.9450 7767TIP3 H177924 0.326 6.622 13.640 -1.4827 -0.3847 1.5671 7767TIP3 H277925 0.448 6.552 13.584 -0.7217 1.2188 1.1922 7768TIP3 OH277926 8.471 4.213 9.986 -0.0243 -0.3953 0.0665 7768TIP3 H177927 8.503 4.123 9.999 -3.8908 -2.2162 -1.3399 7768TIP3 H277928 8.492 4.232 9.894 -1.2801 -0.9130 -0.3530 7769TIP3 OH277929 6.320 8.047 14.931 0.2078 -0.0900 0.7760 7769TIP3 H177930 6.266 8.012 15.003 1.7197 -0.6402 1.6772 7769TIP3 H277931 6.392 7.985 14.922 -0.0150 -0.1313 -1.3658 7770TIP3 OH277932 7.217 6.164 12.969 0.3262 0.2814 0.3206 7770TIP3 H177933 7.183 6.075 12.958 0.2834 0.3110 0.2186 7770TIP3 H277934 7.140 6.220 12.964 0.4122 0.3624 -0.0883 7771TIP3 OH277935 5.252 6.430 13.165 -0.3082 -0.5312 0.3919 7771TIP3 H177936 5.290 6.419 13.253 -0.5548 -0.0171 0.5654 7771TIP3 H277937 5.328 6.445 13.109 -0.1480 -0.8591 0.5142 7772TIP3 OH277938 9.522 8.960 11.622 -0.3948 0.7636 0.1731 7772TIP3 H177939 9.542 8.930 11.533 1.0370 0.2770 0.6235 7772TIP3 H277940 9.474 8.887 11.661 -1.4011 1.1464 -0.3082 7773TIP3 OH277941 0.300 1.616 10.314 0.3127 -0.6327 0.2605 7773TIP3 H177942 0.300 1.521 10.332 1.6748 -0.6403 0.2955 7773TIP3 H277943 0.208 1.636 10.293 -0.2385 -1.7221 1.4762 7774TIP3 OH277944 3.172 2.745 11.578 0.0229 0.3909 -0.2060 7774TIP3 H177945 3.189 2.680 11.510 -1.2951 2.2838 -2.5349 7774TIP3 H277946 3.212 2.709 11.657 -1.6773 -3.7822 -0.9655 7775TIP3 OH277947 8.661 6.037 7.789 0.7144 0.1650 0.0732 7775TIP3 H177948 8.657 6.128 7.818 -0.1063 -0.5299 2.3710 7775TIP3 H277949 8.585 6.028 7.730 -0.3409 0.5250 1.3317 7776TIP3 OH277950 8.144 5.802 7.967 -0.6261 0.7566 0.8553 7776TIP3 H177951 8.205 5.773 8.034 0.0802 0.3020 0.0369 7776TIP3 H277952 8.059 5.805 8.011 -0.7251 -2.3533 1.0897 7777TIP3 OH277953 3.262 9.792 8.332 -0.3880 -0.0610 0.6441 7777TIP3 H177954 3.190 9.777 8.272 0.2584 0.6547 -0.3487 7777TIP3 H277955 3.222 9.837 8.407 -0.7830 1.5801 -0.4952 7778TIP3 OH277956 1.094 0.351 13.222 0.2532 0.2202 -0.5602 7778TIP3 H177957 1.015 0.402 13.240 -0.1025 -0.0740 -1.2548 7778TIP3 H277958 1.165 0.405 13.256 -0.0850 1.3421 -1.5408 7779TIP3 OH277959 0.458 8.149 8.704 -0.2031 0.4600 -0.1433 7779TIP3 H177960 0.442 8.095 8.627 -0.0957 0.9711 -0.5273 7779TIP3 H277961 0.534 8.109 8.746 -0.4665 -0.0208 -0.1090 7780TIP3 OH277962 7.726 4.654 13.595 0.2407 -0.2719 -0.0134 7780TIP3 H177963 7.811 4.656 13.638 0.2956 0.0720 -0.1368 7780TIP3 H277964 7.688 4.570 13.621 -1.1495 1.2303 3.4768 7781TIP3 OH277965 9.235 3.838 11.438 0.3584 0.1308 -0.4890 7781TIP3 H177966 9.207 3.797 11.520 -0.2460 2.7312 0.7233 7781TIP3 H277967 9.153 3.854 11.390 0.4478 1.1111 -0.3222 7782TIP3 OH277968 8.003 0.644 9.551 0.3383 0.2754 -1.0336 7782TIP3 H177969 7.980 0.577 9.616 1.3278 0.6478 -0.2660 7782TIP3 H277970 7.997 0.726 9.599 -0.8891 0.7660 -1.9773 7783TIP3 OH277971 0.007 7.964 10.696 0.0519 0.1109 0.5512 7783TIP3 H177972 0.022 7.872 10.718 -0.7459 -0.3873 -0.8532 7783TIP3 H277973 0.012 7.967 10.601 -1.5517 1.2095 0.4650 7784TIP3 OH277974 5.054 6.969 8.343 -0.4585 0.1114 -0.0060 7784TIP3 H177975 5.076 6.954 8.252 -0.9805 0.1141 -0.1344 7784TIP3 H277976 5.124 7.027 8.375 -0.2341 0.0520 -0.3775 7785TIP3 OH277977 8.587 0.166 8.016 -0.1620 -0.3657 -0.1258 7785TIP3 H177978 8.609 0.255 8.044 -0.1162 -0.5166 0.3336 7785TIP3 H277979 8.519 0.178 7.949 0.3772 0.0428 -0.6072 7786TIP3 OH277980 8.430 10.704 11.482 -0.1355 0.6008 -0.0736 7786TIP3 H177981 8.382 10.733 11.404 -0.3616 0.9020 0.1757 7786TIP3 H277982 8.411 10.771 11.548 2.0338 1.6986 -0.4874 7787TIP3 OH277983 1.134 7.122 14.825 -0.0633 -0.7002 -0.0502 7787TIP3 H177984 1.218 7.076 14.828 0.4094 0.0886 -0.9042 7787TIP3 H277985 1.143 7.192 14.889 0.9865 1.0844 -2.0441 7788TIP3 OH277986 0.589 9.695 9.145 0.0639 -0.4850 -0.3407 7788TIP3 H177987 0.595 9.693 9.049 0.8823 -0.7341 -0.2927 7788TIP3 H277988 0.671 9.656 9.175 -0.4085 -0.8939 0.4641 7789TIP3 OH277989 3.407 11.544 12.874 -0.1401 0.5860 0.2671 7789TIP3 H177990 3.390 11.450 12.862 1.7443 0.2426 0.0398 7789TIP3 H277991 3.394 11.582 12.788 -0.0678 0.3937 0.1698 7790TIP3 OH277992 2.306 2.193 12.800 -0.1991 -0.1364 0.0032 7790TIP3 H177993 2.292 2.182 12.894 -1.2628 0.9462 -0.0021 7790TIP3 H277994 2.223 2.165 12.760 -0.7482 1.8588 -0.3910 7791TIP3 OH277995 2.773 7.448 13.427 -0.2701 -0.0663 0.4010 7791TIP3 H177996 2.779 7.515 13.495 0.0582 -1.1508 1.4840 7791TIP3 H277997 2.853 7.457 13.376 0.1841 -0.1796 1.0786 7792TIP3 OH277998 3.374 7.568 8.576 -0.5117 -0.5894 0.2986 7792TIP3 H177999 3.329 7.653 8.570 1.5799 0.5168 -0.7738 7792TIP3 H278000 3.333 7.514 8.509 0.3969 0.7388 -1.3807 7793TIP3 OH278001 1.261 3.106 10.149 -0.2390 -0.2376 -0.1182 7793TIP3 H178002 1.282 3.154 10.069 -1.7717 2.2349 0.8665 7793TIP3 H278003 1.252 3.015 10.120 2.4512 -0.0006 -2.1257 7794TIP3 OH278004 10.760 2.590 12.491 0.1139 -0.9016 0.4019 7794TIP3 H178005 10.809 2.668 12.516 -0.2883 0.1943 -1.9491 7794TIP3 H278006 10.696 2.579 12.561 -0.1732 1.2307 0.5433 7795TIP3 OH278007 2.665 6.557 10.009 0.2190 0.1943 0.1028 7795TIP3 H178008 2.578 6.541 10.046 -0.0119 -1.4105 -1.0195 7795TIP3 H278009 2.721 6.494 10.054 1.1366 2.1332 1.8106 7796TIP3 OH278010 2.362 10.581 12.579 -0.1912 0.3985 0.6393 7796TIP3 H178011 2.446 10.543 12.552 0.4216 0.6746 2.0674 7796TIP3 H278012 2.323 10.515 12.637 -0.2700 0.8795 1.1488 7797TIP3 OH278013 10.701 1.142 10.212 -0.0596 -0.5414 0.0770 7797TIP3 H178014 10.674 1.230 10.187 1.4773 -0.4405 -1.4406 7797TIP3 H278015 10.633 1.112 10.272 -1.2779 1.1853 -0.3584 7798TIP3 OH278016 9.231 8.848 10.381 0.3159 0.1890 0.3087 7798TIP3 H178017 9.170 8.916 10.353 0.8762 0.2419 -0.8243 7798TIP3 H278018 9.195 8.767 10.345 1.6878 0.4126 -1.7535 7799TIP3 OH278019 1.997 11.451 11.423 -0.2307 -0.1086 0.1059 7799TIP3 H178020 2.031 11.406 11.345 -2.3269 -0.8347 -0.4526 7799TIP3 H278021 1.993 11.383 11.490 -1.2420 -0.2192 -0.0558 7800TIP3 OH278022 11.431 8.321 7.855 0.2774 -0.0829 0.6895 7800TIP3 H178023 11.507 8.316 7.913 1.2920 -0.1513 -0.5881 7800TIP3 H278024 11.448 8.254 7.788 1.1245 2.4493 -1.8626 7801TIP3 OH278025 3.482 9.459 13.802 0.0964 0.1626 0.0931 7801TIP3 H178026 3.422 9.390 13.772 0.4178 -0.3350 0.5920 7801TIP3 H278027 3.515 9.498 13.721 0.6611 -0.9237 -0.2193 7802TIP3 OH278028 2.247 7.788 9.911 -0.0026 -0.7353 -0.0989 7802TIP3 H178029 2.340 7.785 9.933 -0.2837 -1.1163 1.1514 7802TIP3 H278030 2.203 7.790 9.996 -1.0990 1.0796 -0.6661 7803TIP3 OH278031 8.455 3.465 9.682 0.6068 -0.1774 0.3509 7803TIP3 H178032 8.410 3.381 9.683 -0.5582 0.4138 0.6570 7803TIP3 H278033 8.411 3.517 9.750 1.3285 0.6588 0.2093 7804TIP3 OH278034 11.035 0.050 11.764 -0.0112 -0.0028 -0.1951 7804TIP3 H178035 11.008 0.057 11.672 -1.2907 0.3092 0.1793 7804TIP3 H278036 10.969 -0.005 11.804 0.2567 0.2782 0.6486 7805TIP3 OH278037 4.201 0.828 9.339 -0.2139 -0.1062 -0.3024 7805TIP3 H178038 4.166 0.916 9.356 -0.6875 -0.4692 0.6603 7805TIP3 H278039 4.295 0.836 9.354 -0.2474 0.2488 -0.2770 7806TIP3 OH278040 2.100 11.318 12.084 -0.6122 0.1104 -0.0359 7806TIP3 H178041 2.006 11.331 12.069 -0.5979 -0.5307 -0.7581 7806TIP3 H278042 2.129 11.267 12.008 0.6479 1.6946 -0.6685 7807TIP3 OH278043 2.359 6.461 11.398 0.0172 -0.4001 -0.1046 7807TIP3 H178044 2.450 6.436 11.388 -0.4721 -1.7132 -1.7440 7807TIP3 H278045 2.315 6.422 11.323 -1.7138 1.1601 0.0305 7808TIP3 OH278046 2.293 9.292 9.674 0.5901 0.6505 0.2178 7808TIP3 H178047 2.244 9.264 9.597 0.9816 -1.8929 0.8060 7808TIP3 H278048 2.374 9.241 9.671 -0.0290 -0.6816 3.0611 7809TIP3 OH278049 1.901 3.281 12.477 -0.0180 0.1875 0.0409 7809TIP3 H178050 1.816 3.270 12.435 -1.0484 0.1520 2.0131 7809TIP3 H278051 1.956 3.213 12.438 -1.2747 -0.6581 -0.3218 7810TIP3 OH278052 10.961 8.182 13.774 -0.3064 0.1188 0.5768 7810TIP3 H178053 10.962 8.205 13.682 0.0511 -0.7511 0.3493 7810TIP3 H278054 10.980 8.088 13.776 1.4524 0.4298 1.6275 7811TIP3 OH278055 11.459 8.960 8.751 -0.0630 -0.2869 -0.2089 7811TIP3 H178056 11.504 8.924 8.827 1.7176 0.1477 -1.0183 7811TIP3 H278057 11.529 8.994 8.695 -1.4285 0.8697 -1.2906 7812TIP3 OH278058 2.576 3.991 8.382 0.5458 0.2828 -0.2789 7812TIP3 H178059 2.644 3.998 8.449 1.2535 -1.0611 -0.8270 7812TIP3 H278060 2.496 4.020 8.426 1.1696 0.2998 0.8728 7813TIP3 OH278061 1.397 6.202 9.939 -0.3056 0.3281 -0.1328 7813TIP3 H178062 1.344 6.178 10.015 0.1423 -0.4723 -0.0569 7813TIP3 H278063 1.485 6.171 9.961 -0.4139 -1.0216 -1.4832 7814TIP3 OH278064 2.243 8.123 10.093 0.0235 -0.1499 0.4617 7814TIP3 H178065 2.177 8.065 10.054 -0.3058 0.7319 -0.3358 7814TIP3 H278066 2.203 8.156 10.173 -1.1173 1.4443 -0.6912 7815TIP3 OH278067 2.651 10.785 13.574 -0.0667 -0.1349 -0.1860 7815TIP3 H178068 2.685 10.874 13.563 0.7742 -0.2322 1.3283 7815TIP3 H278069 2.707 10.731 13.518 -0.4706 0.2569 -0.9763 7816TIP3 OH278070 0.263 2.994 11.186 -0.2052 -0.8397 0.5953 7816TIP3 H178071 0.213 3.042 11.253 0.8421 1.7944 -0.3540 7816TIP3 H278072 0.284 3.061 11.121 0.8032 -2.8214 -1.2185 7817TIP3 OH278073 2.323 7.235 8.725 -0.0306 -0.1752 0.1037 7817TIP3 H178074 2.283 7.154 8.690 -1.3116 0.1102 0.8598 7817TIP3 H278075 2.415 7.212 8.737 -0.6221 -2.0123 1.6528 7818TIP3 OH278076 1.745 1.350 12.777 -0.1978 -0.0350 -0.3685 7818TIP3 H178077 1.668 1.396 12.744 -0.9086 -0.6027 0.4401 7818TIP3 H278078 1.758 1.386 12.865 0.6062 0.2214 -0.5880 7819TIP3 OH278079 6.031 0.792 10.936 -0.2216 -1.4301 0.8852 7819TIP3 H178080 5.981 0.804 10.855 1.5297 -2.0341 -0.3464 7819TIP3 H278081 5.975 0.736 10.990 -1.0374 -1.8176 -0.3063 7820TIP3 OH278082 1.705 4.264 8.583 -0.0101 0.0752 -0.1626 7820TIP3 H178083 1.710 4.354 8.552 0.7944 -0.8791 -3.2436 7820TIP3 H278084 1.693 4.271 8.678 1.1017 3.3756 -0.1408 7821TIP3 OH278085 0.701 7.660 7.413 0.1466 0.0695 0.9377 7821TIP3 H178086 0.692 7.753 7.436 -1.4856 0.0256 0.5837 7821TIP3 H278087 0.612 7.633 7.390 1.1427 -0.6585 -2.5427 7822TIP3 OH278088 9.252 9.982 9.836 0.4727 -0.1990 -0.3434 7822TIP3 H178089 9.250 9.919 9.764 -0.3593 -0.7236 0.1141 7822TIP3 H278090 9.202 9.939 9.906 1.2274 0.3161 0.5290 7823TIP3 OH278091 10.318 11.244 9.301 -0.3546 0.5330 0.0095 7823TIP3 H178092 10.352 11.333 9.302 0.8649 0.1006 1.6334 7823TIP3 H278093 10.232 11.251 9.259 -0.5312 2.5630 0.6224 7824TIP3 OH278094 4.902 6.426 9.934 0.4209 0.0203 -0.6150 7824TIP3 H178095 4.907 6.364 9.861 -0.6414 -0.4781 -0.2926 7824TIP3 H278096 4.947 6.382 10.005 2.8329 1.1524 -1.3481 7825TIP3 OH278097 4.639 10.153 13.851 0.4308 -0.1740 0.4808 7825TIP3 H178098 4.645 10.223 13.916 -0.8383 0.1407 0.2916 7825TIP3 H278099 4.679 10.190 13.772 4.0997 -1.3484 1.6010 7826TIP3 OH278100 6.254 5.105 12.256 -0.1559 0.1005 -0.0034 7826TIP3 H178101 6.334 5.157 12.261 0.1328 -0.3362 -0.0784 7826TIP3 H278102 6.211 5.121 12.340 0.0290 0.3030 0.0544 7827TIP3 OH278103 10.475 1.794 7.946 -0.0351 0.2210 0.8634 7827TIP3 H178104 10.382 1.799 7.923 -0.2709 1.8979 1.9740 7827TIP3 H278105 10.478 1.736 8.022 0.3456 -2.6995 -1.2050 7828TIP3 OH278106 8.014 7.207 14.346 -0.5011 0.5121 0.3648 7828TIP3 H178107 7.982 7.293 14.373 1.0251 0.9908 0.7550 7828TIP3 H278108 8.061 7.223 14.264 -0.9203 -0.0979 0.0007 7829TIP3 OH278109 5.559 8.459 9.405 0.4461 0.6993 0.1687 7829TIP3 H178110 5.608 8.531 9.366 -0.0767 2.2686 2.1970 7829TIP3 H278111 5.618 8.421 9.470 -0.4386 1.6763 1.6169 7830TIP3 OH278112 1.689 4.389 11.645 0.4774 0.2578 0.1448 7830TIP3 H178113 1.781 4.404 11.627 0.7813 -0.2167 1.2170 7830TIP3 H278114 1.644 4.411 11.563 1.6592 -0.8112 -0.8181 7831TIP3 OH278115 10.675 9.509 7.697 -0.8176 -0.0046 -0.0344 7831TIP3 H178116 10.683 9.599 7.664 -1.6216 -0.2389 -0.9110 7831TIP3 H278117 10.581 9.495 7.705 -0.6710 -0.2357 1.6484 7832TIP3 OH278118 11.289 5.898 10.113 -0.1901 0.0188 0.2095 7832TIP3 H178119 11.218 5.842 10.083 0.0408 -0.6353 0.8763 7832TIP3 H278120 11.293 5.886 10.207 1.4085 -0.7005 0.0917 7833TIP3 OH278121 11.049 8.926 14.382 -0.1092 -0.2850 0.2332 7833TIP3 H178122 11.024 8.872 14.307 0.4331 -1.2874 0.7594 7833TIP3 H278123 11.025 8.873 14.458 -1.2401 0.9813 0.7965 7834TIP3 OH278124 1.505 10.784 9.474 -0.6484 0.1776 -0.3510 7834TIP3 H178125 1.441 10.774 9.544 -0.3763 0.6385 -0.0320 7834TIP3 H278126 1.538 10.874 9.484 -1.2067 0.5309 -1.5830 7835TIP3 OH278127 4.586 9.810 14.470 0.6306 0.3216 0.9214 7835TIP3 H178128 4.598 9.740 14.406 1.0287 -0.2833 1.6449 7835TIP3 H278129 4.538 9.877 14.423 1.0881 -0.0288 -0.0751 7836TIP3 OH278130 11.010 5.501 7.566 0.0767 0.2863 -0.3454 7836TIP3 H178131 11.023 5.596 7.559 -0.5280 0.4998 1.2298 7836TIP3 H278132 10.986 5.475 7.477 -3.3771 2.1896 -0.1305 7837TIP3 OH278133 8.313 3.463 10.263 0.0000 0.3093 -0.3620 7837TIP3 H178134 8.227 3.507 10.261 0.2040 0.8766 1.5097 7837TIP3 H278135 8.374 3.532 10.287 1.1113 0.0153 -2.1649 7838TIP3 OH278136 6.191 2.801 9.212 0.5260 0.4649 0.2584 7838TIP3 H178137 6.180 2.716 9.254 0.9505 0.6280 0.7075 7838TIP3 H278138 6.199 2.863 9.284 1.5759 0.7100 -0.0523 7839TIP3 OH278139 11.435 0.746 12.188 0.2829 -0.1272 -0.3728 7839TIP3 H178140 11.429 0.661 12.144 -1.3620 0.7715 -1.9863 7839TIP3 H278141 11.529 0.761 12.198 0.6502 -2.8526 1.4918 7840TIP3 OH278142 4.086 4.417 8.323 -0.3735 0.4385 0.2025 7840TIP3 H178143 4.115 4.502 8.291 1.3003 -0.1511 0.0496 7840TIP3 H278144 4.004 4.435 8.369 0.5706 2.3237 1.2546 7841TIP3 OH278145 0.123 8.778 8.728 0.4237 0.2837 0.1764 7841TIP3 H178146 0.051 8.719 8.706 -0.6538 1.6664 -0.1657 7841TIP3 H278147 0.094 8.821 8.809 1.3110 0.1710 0.5697 7842TIP3 OH278148 9.421 4.279 14.070 0.2354 0.0552 0.7640 7842TIP3 H178149 9.512 4.289 14.042 -0.1264 -0.9445 -0.9438 7842TIP3 H278150 9.424 4.210 14.136 0.7624 0.3498 1.0551 7843TIP3 OH278151 9.050 11.554 9.409 -0.2159 -0.4029 -0.5188 7843TIP3 H178152 8.986 11.625 9.409 3.3853 3.1622 -0.5392 7843TIP3 H278153 9.050 11.521 9.499 -2.2668 -0.8569 -0.6236 7844TIP3 OH278154 0.315 2.248 12.480 -0.4914 0.5828 0.0377 7844TIP3 H178155 0.372 2.254 12.403 1.6736 1.2053 1.5762 7844TIP3 H278156 0.349 2.173 12.529 -2.1104 -0.0669 0.2008 7845TIP3 OH278157 3.009 3.158 13.185 0.1144 -0.2170 0.5453 7845TIP3 H178158 2.947 3.168 13.113 1.2755 1.8559 -0.2667 7845TIP3 H278159 3.057 3.077 13.164 -0.2122 -0.1569 -0.5060 7846TIP3 OH278160 0.679 10.949 15.178 0.0116 -0.3918 0.1411 7846TIP3 H178161 0.649 11.029 15.222 1.6563 0.5481 -0.3595 7846TIP3 H278162 0.772 10.944 15.199 0.5764 -0.5889 -2.1520 7847TIP3 OH278163 8.333 11.551 11.780 0.0707 0.1732 -0.4998 7847TIP3 H178164 8.419 11.526 11.812 -0.7348 -0.9024 0.9874 7847TIP3 H278165 8.283 11.469 11.777 -0.8299 0.7269 -1.5942 7848TIP3 OH278166 4.485 8.429 14.947 -0.1536 -0.5167 -0.0612 7848TIP3 H178167 4.493 8.455 14.856 -1.8819 -1.1589 -0.4293 7848TIP3 H278168 4.496 8.334 14.946 1.9441 -0.3542 0.7303 7849TIP3 OH278169 4.266 0.113 13.937 -0.1327 0.1656 0.1034 7849TIP3 H178170 4.305 0.123 14.023 -0.4256 2.5463 0.0161 7849TIP3 H278171 4.287 0.194 13.891 0.6990 -1.3360 -2.3939 7850TIP3 OH278172 9.429 10.502 9.556 -0.4199 -0.1966 0.4302 7850TIP3 H178173 9.367 10.473 9.489 0.3448 -0.5926 -0.1264 7850TIP3 H278174 9.506 10.448 9.541 -0.5504 -0.9476 2.2162 7851TIP3 OH278175 4.336 8.710 12.490 -0.2553 0.2280 -0.6395 7851TIP3 H178176 4.344 8.805 12.474 -5.0409 0.7653 -1.3641 7851TIP3 H278177 4.312 8.674 12.404 1.2453 -1.6552 -0.3122 7852TIP3 OH278178 3.380 7.060 12.647 -0.6009 0.6943 0.6050 7852TIP3 H178179 3.447 7.128 12.644 -1.6654 1.7615 -0.7447 7852TIP3 H278180 3.407 6.996 12.581 0.0938 0.0710 1.4649 7853TIP3 OH278181 11.261 0.833 12.902 -0.5340 -0.1830 -0.1390 7853TIP3 H178182 11.353 0.818 12.880 -0.4654 1.3361 -1.0294 7853TIP3 H278183 11.264 0.874 12.989 -0.3177 0.3701 -0.4002 7854TIP3 OH278184 7.727 9.019 7.098 0.0513 -0.3784 -0.7508 7854TIP3 H178185 7.785 9.054 7.166 0.4745 -1.2929 -0.6248 7854TIP3 H278186 7.777 8.949 7.058 -0.4245 -0.2302 -1.6281 7855TIP3 OH278187 4.782 11.055 12.854 0.1258 0.0540 0.7098 7855TIP3 H178188 4.722 11.019 12.788 -0.6047 0.2956 1.2297 7855TIP3 H278189 4.854 11.092 12.803 1.0133 -2.2395 0.1303 7856TIP3 OH278190 1.402 9.630 7.848 -0.2136 -0.5227 0.1056 7856TIP3 H178191 1.326 9.667 7.893 0.3310 -0.1093 0.7078 7856TIP3 H278192 1.369 9.552 7.804 -1.3314 0.5075 -0.9603 7857TIP3 OH278193 1.869 1.321 9.839 0.2155 0.3794 0.5656 7857TIP3 H178194 1.812 1.349 9.911 -0.4379 -0.8851 0.5634 7857TIP3 H278195 1.951 1.295 9.881 -0.7900 -2.1248 1.1103 7858TIP3 OH278196 3.397 10.550 10.960 0.1674 0.0315 0.0863 7858TIP3 H178197 3.402 10.538 11.055 -1.6246 -0.9469 0.0973 7858TIP3 H278198 3.354 10.635 10.948 -0.4674 -0.2704 0.1787 7859TIP3 OH278199 9.888 9.238 11.312 -0.1440 -0.3793 -0.0271 7859TIP3 H178200 9.799 9.238 11.275 0.5352 -0.2566 -1.7708 7859TIP3 H278201 9.945 9.251 11.236 1.4514 -1.8547 0.8455 7860TIP3 OH278202 0.799 6.957 11.148 0.4265 0.1998 0.3729 7860TIP3 H178203 0.894 6.968 11.152 0.5702 -0.6903 -0.1488 7860TIP3 H278204 0.763 7.037 11.185 1.3939 -0.1060 2.0667 7861TIP3 OH278205 0.391 7.976 9.256 -0.0880 -0.2337 0.4221 7861TIP3 H178206 0.428 8.033 9.324 0.3330 -0.3666 0.3095 7861TIP3 H278207 0.408 7.887 9.287 1.2828 -0.3071 -0.4615 7862TIP3 OH278208 3.024 2.465 10.171 -0.2560 -0.1986 -0.4899 7862TIP3 H178209 3.069 2.513 10.241 -0.7044 0.1470 -0.4359 7862TIP3 H278210 2.944 2.514 10.157 -0.6355 -0.8343 -0.5568 7863TIP3 OH278211 7.400 8.865 10.573 0.0241 0.2202 -0.3054 7863TIP3 H178212 7.434 8.782 10.607 -0.0977 0.1915 -0.2533 7863TIP3 H278213 7.307 8.848 10.557 0.4952 -0.4574 -2.7921 7864TIP3 OH278214 1.925 6.417 11.057 -0.1656 0.1742 -0.1521 7864TIP3 H178215 1.971 6.397 11.138 -1.6164 0.4495 0.7804 7864TIP3 H278216 1.866 6.489 11.080 -1.3356 -0.4145 -1.1724 7865TIP3 OH278217 10.503 3.912 15.326 0.6302 -0.3905 -0.1996 7865TIP3 H178218 10.449 3.840 15.295 0.8087 -0.2083 -0.9508 7865TIP3 H278219 10.469 3.932 15.414 -0.5314 -0.2707 -0.6572 7866TIP3 OH278220 10.612 0.683 12.818 0.0029 -0.2504 0.3880 7866TIP3 H178221 10.540 0.726 12.772 -1.1526 -0.2678 2.1018 7866TIP3 H278222 10.691 0.728 12.787 -0.7912 0.2496 -0.9839 7867TIP3 OH278223 1.695 1.644 13.271 0.4747 -0.4904 -0.5694 7867TIP3 H178224 1.737 1.648 13.358 -0.5315 0.5030 -0.1088 7867TIP3 H278225 1.613 1.598 13.287 0.7039 -1.1208 -1.1879 7868TIP3 OH278226 2.445 1.447 12.558 0.3292 -0.1074 0.3987 7868TIP3 H178227 2.449 1.542 12.560 1.0468 -0.0999 -0.5951 7868TIP3 H278228 2.534 1.419 12.579 0.9584 -0.4548 -2.3493 7869TIP3 OH278229 6.105 5.073 14.159 0.2778 -0.9296 0.0621 7869TIP3 H178230 6.023 5.048 14.201 -0.6252 -1.2983 -1.8306 7869TIP3 H278231 6.153 4.991 14.148 0.9884 -0.7031 1.2572 7870TIP3 OH278232 10.561 3.668 8.199 -0.4722 0.0066 0.0364 7870TIP3 H178233 10.532 3.751 8.239 -0.2270 0.5882 -0.9499 7870TIP3 H278234 10.644 3.649 8.241 -1.2208 -0.5298 1.3301 7871TIP3 OH278235 10.042 8.993 8.620 0.3305 -0.1790 -0.3491 7871TIP3 H178236 9.965 9.005 8.564 0.7585 -1.8891 -1.3509 7871TIP3 H278237 10.006 8.963 8.703 -0.1329 -0.2403 -0.5658 7872TIP3 OH278238 4.367 3.583 10.929 0.4375 -0.2211 0.1199 7872TIP3 H178239 4.378 3.643 11.004 2.2544 1.3896 -1.3267 7872TIP3 H278240 4.282 3.606 10.893 0.5221 0.5679 0.3936 7873TIP3 OH278241 10.966 10.780 8.109 0.2609 0.4092 0.3004 7873TIP3 H178242 10.931 10.781 8.020 0.3291 0.2273 0.2719 7873TIP3 H278243 10.990 10.872 8.126 -1.3871 0.7738 0.7896 7874TIP3 OH278244 10.587 0.213 7.360 -0.1191 0.3303 -0.1349 7874TIP3 H178245 10.571 0.286 7.299 -0.3514 0.1331 -0.3152 7874TIP3 H278246 10.618 0.255 7.440 -2.0259 0.7966 0.4132 7875TIP3 OH278247 0.104 6.205 12.321 -0.6828 -0.1167 0.2898 7875TIP3 H178248 0.061 6.230 12.403 -1.7318 -0.7912 -0.0299 7875TIP3 H278249 0.089 6.280 12.263 -1.8210 -0.4883 0.0599 7876TIP3 OH278250 4.063 2.308 7.051 -0.2381 0.0183 0.5968 7876TIP3 H178251 4.081 2.369 7.123 -2.3766 -0.0934 1.3030 7876TIP3 H278252 4.123 2.235 7.066 1.2008 1.1778 0.7019 7877TIP3 OH278253 0.279 2.199 10.100 0.5181 -0.7499 0.2032 7877TIP3 H178254 0.210 2.191 10.034 -0.3468 -0.4688 1.0489 7877TIP3 H278255 0.361 2.191 10.050 -0.0478 1.3468 -1.2000 7878TIP3 OH278256 9.093 8.532 8.635 0.0256 0.5519 -0.2535 7878TIP3 H178257 9.120 8.464 8.573 0.3379 0.4592 -0.0208 7878TIP3 H278258 9.161 8.599 8.630 -0.4214 0.9766 -0.6773 7879TIP3 OH278259 6.471 5.085 13.436 -0.5541 0.7185 -0.2890 7879TIP3 H178260 6.512 5.138 13.504 2.2402 2.3437 -2.9260 7879TIP3 H278261 6.524 5.005 13.433 0.2185 1.2377 -1.3287 7880TIP3 OH278262 6.250 9.014 10.776 -0.1747 -0.8801 0.0692 7880TIP3 H178263 6.293 9.099 10.763 -1.0204 -0.5755 -0.8247 7880TIP3 H278264 6.313 8.950 10.743 -1.1250 -0.3139 -3.2070 7881TIP3 OH278265 4.707 10.258 9.867 -0.1857 0.0274 0.2747 7881TIP3 H178266 4.625 10.294 9.835 0.0558 -0.3608 -0.8173 7881TIP3 H278267 4.764 10.334 9.880 0.2798 0.0978 -1.8860 7882TIP3 OH278268 4.252 5.754 10.406 0.0374 -0.1316 -0.2004 7882TIP3 H178269 4.343 5.782 10.406 -0.1539 0.5203 -0.4769 7882TIP3 H278270 4.246 5.690 10.477 0.6033 0.1637 0.1176 7883TIP3 OH278271 2.733 1.250 12.831 -0.6687 -0.4609 -0.4872 7883TIP3 H178272 2.796 1.179 12.846 -1.5034 -1.4691 -1.6060 7883TIP3 H278273 2.745 1.274 12.739 -0.3710 0.8983 -0.1119 7884TIP3 OH278274 8.902 7.573 8.854 0.4159 0.4174 0.4855 7884TIP3 H178275 8.988 7.616 8.855 0.1730 1.0427 -1.4914 7884TIP3 H278276 8.899 7.525 8.937 2.4929 0.7173 0.8047 7885TIP3 OH278277 9.536 5.835 7.082 -0.1272 0.2927 0.1763 7885TIP3 H178278 9.490 5.911 7.046 -0.1061 -0.3844 -1.3566 7885TIP3 H278279 9.609 5.872 7.132 -0.9698 1.3071 0.7010 7886TIP3 OH278280 1.548 9.163 13.337 0.3157 0.1753 0.1843 7886TIP3 H178281 1.525 9.134 13.248 -0.8664 0.7862 0.2607 7886TIP3 H278282 1.521 9.255 13.339 0.9015 0.3336 0.9859 7887TIP3 OH278283 10.620 9.693 8.355 -0.4543 0.0550 -0.0889 7887TIP3 H178284 10.645 9.691 8.447 -0.6047 0.5364 -0.0355 7887TIP3 H278285 10.703 9.690 8.308 -0.2026 2.1909 0.0873 7888TIP3 OH278286 7.986 4.445 9.842 -0.4452 0.1538 0.5428 7888TIP3 H178287 8.066 4.395 9.860 -1.2849 -1.8890 -0.9931 7888TIP3 H278288 7.915 4.382 9.857 -1.5578 0.8995 -1.3183 7889TIP3 OH278289 3.452 7.018 11.631 -0.2867 0.8734 -0.2267 7889TIP3 H178290 3.361 7.045 11.613 -1.1162 -1.1842 0.5939 7889TIP3 H278291 3.485 7.084 11.692 -0.4344 2.9105 -2.2558 7890TIP3 OH278292 11.116 0.779 8.828 -0.2797 -0.1191 -0.6792 7890TIP3 H178293 11.143 0.717 8.896 0.8899 0.5105 -0.5527 7890TIP3 H278294 11.116 0.728 8.747 -1.1922 -0.7460 -0.3018 7891TIP3 OH278295 11.134 0.027 14.325 0.3282 0.1528 0.1408 7891TIP3 H178296 11.113 0.115 14.358 1.0070 1.7388 -3.1875 7891TIP3 H278297 11.230 0.028 14.316 0.3119 -0.8174 -0.2015 7892TIP3 OH278298 9.143 0.887 8.083 0.1963 -0.0738 0.0574 7892TIP3 H178299 9.227 0.882 8.038 -0.1580 -0.1406 -0.6118 7892TIP3 H278300 9.090 0.817 8.043 0.6917 -1.9091 2.3708 7893TIP3 OH278301 6.844 7.378 7.776 -0.1222 0.2937 -0.4796 7893TIP3 H178302 6.805 7.384 7.689 0.7471 -0.3975 -0.9384 7893TIP3 H278303 6.839 7.467 7.811 -0.9241 0.4767 -1.0356 7894TIP3 OH278304 6.781 8.811 14.961 -0.0148 -0.0118 0.2089 7894TIP3 H178305 6.762 8.718 14.946 -0.3898 0.1456 -0.3223 7894TIP3 H278306 6.700 8.856 14.937 -1.5255 0.1606 4.6822 7895TIP3 OH278307 10.717 5.763 11.063 0.3995 0.1457 0.0841 7895TIP3 H178308 10.634 5.809 11.079 1.6857 2.3612 0.7861 7895TIP3 H278309 10.726 5.762 10.968 0.0886 0.9022 0.0445 7896TIP3 OH278310 7.751 1.922 13.967 -0.4415 -0.9917 -0.3010 7896TIP3 H178311 7.735 1.896 13.876 -0.7650 -1.2687 -0.1673 7896TIP3 H278312 7.747 1.840 14.017 -1.9830 -0.6441 0.1966 7897TIP3 OH278313 4.663 8.371 10.749 0.1695 0.0854 -0.8715 7897TIP3 H178314 4.757 8.387 10.757 0.0270 0.3509 0.6357 7897TIP3 H278315 4.633 8.437 10.687 0.8993 0.3491 -0.9628 7898TIP3 OH278316 2.687 9.690 9.981 -0.6100 -0.2688 -0.1649 7898TIP3 H178317 2.733 9.773 9.963 0.4311 -0.8061 -0.0422 7898TIP3 H278318 2.594 9.712 9.970 -0.4434 1.2035 0.9982 7899TIP3 OH278319 7.674 6.491 9.698 -0.1041 0.1782 0.1179 7899TIP3 H178320 7.741 6.425 9.681 1.3374 1.6055 0.0110 7899TIP3 H278321 7.692 6.522 9.786 -0.9236 0.2539 0.2637 7900TIP3 OH278322 9.649 4.796 9.281 -0.1068 0.0361 -0.4399 7900TIP3 H178323 9.670 4.851 9.206 -0.3067 0.6622 -0.0443 7900TIP3 H278324 9.733 4.780 9.323 0.1593 -1.2322 -1.4024 7901TIP3 OH278325 6.850 10.475 7.953 -0.0260 0.4983 -0.6028 7901TIP3 H178326 6.839 10.567 7.929 2.4061 0.5054 -2.1204 7901TIP3 H278327 6.899 10.478 8.035 2.8535 0.7410 -2.1743 7902TIP3 OH278328 8.866 11.347 13.235 -0.0339 -0.1770 0.6758 7902TIP3 H178329 8.947 11.377 13.193 0.0584 0.2664 1.1465 7902TIP3 H278330 8.839 11.422 13.289 -0.3383 -0.6016 1.1182 7903TIP3 OH278331 8.995 8.640 10.250 0.1359 0.1328 -0.0693 7903TIP3 H178332 8.958 8.698 10.317 -1.4008 -0.0950 -0.6618 7903TIP3 H278333 9.006 8.556 10.295 3.4655 1.0721 1.1150 7904TIP3 OH278334 0.842 0.800 9.063 -0.3226 -0.1811 0.3031 7904TIP3 H178335 0.805 0.853 8.992 1.3736 0.6657 -0.0053 7904TIP3 H278336 0.890 0.730 9.018 -1.4010 -1.1972 0.6893 7905TIP3 OH278337 1.867 6.828 10.566 -0.0980 -0.2034 -0.1694 7905TIP3 H178338 1.779 6.867 10.564 -0.0058 0.0171 -2.3258 7905TIP3 H278339 1.924 6.902 10.589 -0.4398 -0.3180 1.1100 7906TIP3 OH278340 0.653 5.769 10.209 0.5989 0.2798 0.1678 7906TIP3 H178341 0.574 5.819 10.229 -0.8961 -3.0419 3.8861 7906TIP3 H278342 0.624 5.699 10.150 1.6125 0.9370 -1.1764 7907TIP3 OH278343 8.952 8.448 14.250 0.3206 -0.2808 0.1896 7907TIP3 H178344 8.896 8.426 14.176 -0.9949 -0.6158 1.2534 7907TIP3 H278345 8.956 8.369 14.303 -2.1254 1.0062 2.5634 7908TIP3 OH278346 11.019 4.875 11.245 -0.6257 0.3692 -0.4388 7908TIP3 H178347 11.057 4.950 11.290 2.4286 -0.5183 -1.2893 7908TIP3 H278348 10.950 4.912 11.191 -0.7758 2.2009 0.9021 7909TIP3 OH278349 3.914 7.977 12.027 -0.1957 -0.1145 -0.0150 7909TIP3 H178350 3.914 7.884 12.004 -1.1882 -0.1078 -0.1086 7909TIP3 H278351 3.932 7.978 12.121 0.9244 -0.3254 -0.2134 7910TIP3 OH278352 9.336 7.481 12.045 0.0989 0.4911 0.3241 7910TIP3 H178353 9.335 7.408 11.983 1.9210 1.0573 -0.4372 7910TIP3 H278354 9.382 7.551 11.998 0.1333 1.4588 1.7516 7911TIP3 OH278355 10.848 6.528 9.433 -0.1250 0.0370 0.1385 7911TIP3 H178356 10.926 6.583 9.428 0.9215 -1.4755 -1.0195 7911TIP3 H278357 10.830 6.504 9.342 -1.3226 -0.4900 0.4976 7912TIP3 OH278358 10.255 6.363 10.330 0.3061 -0.0139 -0.1860 7912TIP3 H178359 10.246 6.438 10.271 -0.3792 0.3258 0.3396 7912TIP3 H278360 10.329 6.313 10.293 -0.5280 -0.1809 -1.7237 7913TIP3 OH278361 7.115 9.158 11.008 0.2684 -0.2901 -0.0431 7913TIP3 H178362 7.200 9.186 11.042 0.5276 1.4802 -1.9679 7913TIP3 H278363 7.127 9.154 10.913 -1.1254 -2.5197 -0.1947 7914TIP3 OH278364 8.755 11.339 10.739 0.5452 0.0789 -0.3376 7914TIP3 H178365 8.700 11.417 10.728 0.4833 0.1241 0.2257 7914TIP3 H278366 8.754 11.296 10.654 1.2522 1.1380 -0.9032 7915TIP3 OH278367 3.092 4.025 10.667 0.0701 0.2485 0.0884 7915TIP3 H178368 3.115 4.007 10.576 0.4169 -1.1052 0.4219 7915TIP3 H278369 3.103 4.120 10.676 -0.5050 0.4979 -1.4120 7916TIP3 OH278370 3.209 4.169 14.307 -0.0430 0.3738 -0.4273 7916TIP3 H178371 3.227 4.083 14.271 0.0037 0.1466 0.1294 7916TIP3 H278372 3.154 4.152 14.383 -1.8288 0.9644 -1.5013 7917TIP3 OH278373 5.131 1.895 7.927 0.4633 -0.0181 -0.0321 7917TIP3 H178374 5.226 1.880 7.927 0.7233 1.2314 2.2300 7917TIP3 H278375 5.095 1.817 7.969 0.4153 -0.6730 -1.2442 7918TIP3 OH278376 8.637 8.108 7.367 0.0494 0.4195 -0.2982 7918TIP3 H178377 8.700 8.180 7.372 1.6676 -0.6073 -3.2673 7918TIP3 H278378 8.562 8.145 7.320 -0.5758 0.9779 1.0795 7919TIP3 OH278379 6.198 6.850 9.534 -0.1674 -1.1502 -0.1028 7919TIP3 H178380 6.163 6.841 9.623 -2.3500 0.1136 -0.7581 7919TIP3 H278381 6.123 6.836 9.477 0.1807 2.0644 -1.6118 7920TIP3 OH278382 6.034 3.601 7.678 -0.1722 0.8341 0.5965 7920TIP3 H178383 6.034 3.525 7.736 -0.2309 0.9846 0.7968 7920TIP3 H278384 6.091 3.664 7.721 0.1726 0.7636 0.2412 7921TIP3 OH278385 5.479 4.874 12.225 -0.7596 -0.4768 -0.4635 7921TIP3 H178386 5.476 4.780 12.241 -1.4760 -0.3527 0.1904 7921TIP3 H278387 5.486 4.882 12.130 1.8307 -1.2171 -0.4089 7922TIP3 OH278388 4.952 8.671 8.745 0.4663 0.3410 0.0776 7922TIP3 H178389 4.858 8.674 8.764 0.8077 -0.5981 2.1368 7922TIP3 H278390 4.992 8.731 8.808 1.5160 -1.7760 1.5722 7923TIP3 OH278391 5.497 8.594 11.254 0.2163 0.1550 -0.0674 7923TIP3 H178392 5.551 8.668 11.281 2.4781 -0.2864 -2.8889 7923TIP3 H278393 5.551 8.517 11.272 0.1260 -0.3938 -1.9223 7924TIP3 OH278394 2.964 0.634 9.177 -0.2689 0.6047 0.8401 7924TIP3 H178395 2.937 0.548 9.146 -0.7495 1.3808 -1.0485 7924TIP3 H278396 2.901 0.656 9.245 -0.7503 -0.1094 0.6355 7925TIP3 OH278397 7.395 11.117 13.136 0.2393 0.3201 -0.1531 7925TIP3 H178398 7.402 11.179 13.208 2.9521 0.5888 -0.5559 7925TIP3 H278399 7.317 11.065 13.157 -0.6905 2.2299 1.4509 7926TIP3 OH278400 1.618 0.174 9.456 0.0391 0.4009 -0.4764 7926TIP3 H178401 1.532 0.133 9.462 0.4072 -0.2550 0.4434 7926TIP3 H278402 1.644 0.161 9.365 -1.0814 1.1424 -0.9305 7927TIP3 OH278403 11.000 8.727 8.235 0.0146 -0.0918 0.1413 7927TIP3 H178404 11.031 8.805 8.190 -2.6459 0.9192 -0.1211 7927TIP3 H278405 10.997 8.752 8.328 -1.1280 0.2474 0.0217 7928TIP3 OH278406 3.357 3.237 8.970 -0.1489 -0.3944 0.4414 7928TIP3 H178407 3.377 3.303 9.037 -0.7056 -0.7827 0.9992 7928TIP3 H278408 3.395 3.156 9.005 -1.3499 -0.8198 0.7949 7929TIP3 OH278409 3.078 6.974 10.552 0.2457 -0.0381 -0.0649 7929TIP3 H178410 3.020 6.975 10.476 -0.2894 0.7400 0.3352 7929TIP3 H278411 3.165 6.990 10.516 -0.1382 1.3941 -0.4439 7930TIP3 OH278412 5.204 1.894 13.911 -0.5030 -0.2033 0.2582 7930TIP3 H178413 5.117 1.921 13.882 -0.0489 1.1942 0.1048 7930TIP3 H278414 5.258 1.894 13.832 0.3760 2.1424 0.7648 7931TIP3 OH278415 0.295 0.255 10.422 -0.0040 0.1527 -0.3939 7931TIP3 H178416 0.365 0.202 10.458 0.2853 0.7674 -0.0243 7931TIP3 H278417 0.227 0.255 10.490 -1.0706 -1.7522 -1.3966 7932TIP3 OH278418 4.756 6.602 12.130 0.1349 -0.7081 0.2077 7932TIP3 H178419 4.678 6.546 12.129 -1.2591 1.1120 0.3105 7932TIP3 H278420 4.801 6.578 12.211 0.2157 -2.4216 -0.2930 7933TIP3 OH278421 0.043 0.885 7.957 0.2080 -1.0126 0.4674 7933TIP3 H178422 0.017 0.820 7.891 -0.3783 -0.2795 -0.0497 7933TIP3 H278423 -0.035 0.896 8.011 -0.5767 1.0765 -0.9813 7934TIP3 OH278424 3.562 4.072 8.900 -0.2598 -0.6377 -0.2973 7934TIP3 H178425 3.529 4.157 8.930 -0.7131 0.1132 -2.6472 7934TIP3 H278426 3.658 4.081 8.904 -0.2955 -0.6898 1.1040 7935TIP3 OH278427 4.300 6.345 12.598 1.0056 -0.0581 -0.0649 7935TIP3 H178428 4.321 6.350 12.691 1.4615 -1.0914 -0.0969 7935TIP3 H278429 4.295 6.251 12.580 -0.8691 0.1192 -0.6912 7936TIP3 OH278430 1.880 7.489 9.710 -0.3883 0.1886 -0.2554 7936TIP3 H178431 1.862 7.581 9.695 -1.6859 -0.1168 -0.6595 7936TIP3 H278432 1.961 7.489 9.763 -0.4611 1.5432 -0.1064 7937TIP3 OH278433 7.441 2.929 10.125 -0.0801 0.2018 0.0299 7937TIP3 H178434 7.497 2.862 10.164 0.9904 -0.3172 -2.2295 7937TIP3 H278435 7.369 2.880 10.085 -0.3846 0.5856 0.0972 7938TIP3 OH278436 0.294 9.445 14.293 0.3922 0.1626 -0.3053 7938TIP3 H178437 0.229 9.431 14.362 0.5594 -2.7954 -0.6130 7938TIP3 H278438 0.374 9.466 14.340 -0.0600 0.6653 0.2570 7939TIP3 OH278439 0.417 4.148 9.921 -0.3110 0.4735 -0.3088 7939TIP3 H178440 0.462 4.113 9.998 -1.3561 -1.7759 -0.6349 7939TIP3 H278441 0.486 4.156 9.855 -0.1180 -1.9397 -0.4883 7940TIP3 OH278442 7.452 6.659 11.987 -0.3817 -0.4368 -0.6720 7940TIP3 H178443 7.458 6.736 12.044 -0.2439 -1.0760 0.1954 7940TIP3 H278444 7.534 6.613 12.001 -1.5833 -2.2229 1.0103 7941TIP3 OH278445 0.382 0.731 10.447 -0.1730 -0.1074 -0.1273 7941TIP3 H178446 0.385 0.809 10.390 -3.6212 -1.8545 -3.1388 7941TIP3 H278447 0.400 0.765 10.534 0.1686 3.7826 -1.4945 7942TIP3 OH278448 5.968 4.079 10.976 -0.0121 0.2658 -0.6931 7942TIP3 H178449 6.061 4.056 10.976 -0.1687 -0.4364 -1.6762 7942TIP3 H278450 5.963 4.160 10.925 0.3070 1.5480 1.2081 7943TIP3 OH278451 4.256 3.380 9.482 0.3353 -0.0171 0.1557 7943TIP3 H178452 4.326 3.403 9.420 -0.6474 0.1906 -0.9167 7943TIP3 H278453 4.222 3.297 9.449 -1.0362 0.7134 -0.3612 7944TIP3 OH278454 3.617 11.146 14.623 -0.0885 -0.1431 0.6438 7944TIP3 H178455 3.619 11.077 14.689 0.7484 -1.0833 -0.3370 7944TIP3 H278456 3.702 11.189 14.631 -0.0450 -0.1607 0.2826 7945TIP3 OH278457 9.370 0.827 14.352 -0.4956 -0.0517 0.1214 7945TIP3 H178458 9.455 0.862 14.324 -0.9312 0.7561 -0.2366 7945TIP3 H278459 9.352 0.870 14.435 -0.9740 0.5030 -0.2563 7946TIP3 OH278460 3.765 5.522 14.725 0.1026 -0.1027 0.0865 7946TIP3 H178461 3.821 5.598 14.710 0.3746 -0.3778 -0.3252 7946TIP3 H278462 3.823 5.456 14.762 -0.1323 -0.1099 0.4378 7947TIP3 OH278463 2.825 10.347 14.158 -0.0971 0.4141 0.3252 7947TIP3 H178464 2.748 10.402 14.170 -1.5574 -1.7479 1.3857 7947TIP3 H278465 2.809 10.300 14.077 -1.1218 -1.8119 1.7368 7948TIP3 OH278466 5.494 5.249 13.314 -0.7373 -0.2710 -0.2071 7948TIP3 H178467 5.541 5.222 13.393 -1.1204 -0.6034 -0.0891 7948TIP3 H278468 5.448 5.329 13.339 -0.9125 -0.4138 -0.0746 7949TIP3 OH278469 4.511 7.926 14.762 -0.3458 0.2227 -0.1057 7949TIP3 H178470 4.583 7.877 14.722 -0.2567 -0.7871 1.2273 7949TIP3 H278471 4.552 8.003 14.800 -0.3186 0.7959 -1.2600 7950TIP3 OH278472 5.175 7.855 8.738 0.0061 -0.5900 -0.2330 7950TIP3 H178473 5.118 7.923 8.702 -0.4626 -0.3973 0.8401 7950TIP3 H278474 5.152 7.850 8.830 0.2585 -1.9869 -0.2128 7951TIP3 OH278475 1.738 7.131 8.680 0.3411 -0.1245 0.0038 7951TIP3 H178476 1.731 7.212 8.731 0.5675 -0.9489 1.4268 7951TIP3 H278477 1.828 7.100 8.697 -0.1574 -1.3362 0.5742 7952TIP3 OH278478 4.677 6.003 14.205 0.2774 -0.0365 -0.2774 7952TIP3 H178479 4.611 5.948 14.164 -0.2472 -0.3128 0.9120 7952TIP3 H278480 4.629 6.081 14.235 0.5884 0.0185 0.0885 7953TIP3 OH278481 3.685 2.160 9.535 0.4607 -0.2795 -0.5785 7953TIP3 H178482 3.655 2.248 9.556 -1.6944 -0.5502 -2.1774 7953TIP3 H278483 3.737 2.170 9.456 -0.7260 -0.5333 -1.4140 7954TIP3 OH278484 11.459 11.439 13.918 -0.1999 0.0448 0.1827 7954TIP3 H178485 11.552 11.452 13.938 0.1165 -0.0246 -1.2009 7954TIP3 H278486 11.428 11.378 13.986 0.7862 -0.0463 0.5601 7955TIP3 OH278487 5.207 11.098 13.034 0.3438 0.2245 -0.0203 7955TIP3 H178488 5.266 11.173 13.018 0.3665 0.3134 0.4601 7955TIP3 H278489 5.246 11.053 13.109 -0.3738 0.4703 0.5138 7956TIP3 OH278490 0.335 1.504 9.213 -0.4144 0.0871 0.5825 7956TIP3 H178491 0.346 1.565 9.140 2.4425 0.4113 1.1686 7956TIP3 H278492 0.263 1.542 9.264 0.3422 2.2166 0.1875 7957TIP3 OH278493 0.043 6.661 11.384 -0.2450 0.5634 0.5388 7957TIP3 H178494 0.094 6.732 11.344 1.1625 -0.6667 0.0705 7957TIP3 H278495 0.026 6.600 11.312 -4.2353 1.8290 0.1692 7958TIP3 OH278496 5.440 0.587 13.433 0.2990 -0.0131 0.0988 7958TIP3 H178497 5.477 0.673 13.451 -0.8958 0.5614 -0.1125 7958TIP3 H278498 5.358 0.585 13.481 0.7534 -1.4257 0.9003 7959TIP3 OH278499 10.613 1.508 7.815 0.2022 0.0415 0.6588 7959TIP3 H178500 10.596 1.574 7.749 0.4422 0.6379 1.1856 7959TIP3 H278501 10.705 1.484 7.803 0.0845 -0.2793 0.3960 7960TIP3 OH278502 2.258 3.325 10.398 -0.1925 0.1198 0.2213 7960TIP3 H178503 2.201 3.288 10.465 -1.1193 1.3615 0.1669 7960TIP3 H278504 2.334 3.357 10.447 -0.8899 1.0758 0.7365 7961TIP3 OH278505 10.601 1.942 12.227 0.0633 0.3012 -0.4490 7961TIP3 H178506 10.616 1.912 12.137 2.1629 -0.2526 0.0433 7961TIP3 H278507 10.623 2.035 12.224 -1.7151 0.7410 -0.8912 7962TIP3 OH278508 3.400 5.375 12.221 -0.0265 -0.0220 -0.5454 7962TIP3 H178509 3.386 5.425 12.301 -0.1762 1.0514 -1.2185 7962TIP3 H278510 3.352 5.293 12.234 0.7316 -0.2802 0.8309 7963TIP3 OH278511 2.320 8.003 10.962 -0.6473 -0.2083 0.2186 7963TIP3 H178512 2.235 8.039 10.986 -0.7709 -2.5165 3.9545 7963TIP3 H278513 2.309 7.908 10.968 1.8427 -0.6123 -0.5504 7964TIP3 OH278514 5.018 0.897 11.231 -0.0341 -0.0626 0.0721 7964TIP3 H178515 5.093 0.922 11.176 -1.4770 1.0072 -1.5004 7964TIP3 H278516 4.996 0.976 11.280 0.4476 -0.6569 1.2923 7965TIP3 OH278517 1.900 5.414 10.473 0.4547 0.4838 0.2782 7965TIP3 H178518 1.955 5.372 10.540 -0.1899 0.3210 0.7127 7965TIP3 H278519 1.844 5.474 10.521 -0.4369 -0.0766 -0.0330 7966TIP3 OH278520 6.540 4.242 13.408 0.4285 -0.9628 -0.3995 7966TIP3 H178521 6.538 4.201 13.494 0.4257 -0.6869 -0.2660 7966TIP3 H278522 6.487 4.185 13.352 -0.1727 -0.7617 -0.0440 7967TIP3 OH278523 3.913 1.249 8.196 0.1698 -0.4518 0.0920 7967TIP3 H178524 3.872 1.167 8.167 0.9281 -0.7475 -0.1773 7967TIP3 H278525 3.921 1.239 8.291 -0.0739 -0.5298 0.1066 7968TIP3 OH278526 4.494 10.719 7.042 0.5960 0.2892 -0.2050 7968TIP3 H178527 4.510 10.813 7.054 -0.9730 0.5300 0.1607 7968TIP3 H278528 4.458 10.690 7.125 1.9056 -0.8646 0.0057 7969TIP3 OH278529 9.420 6.332 13.644 0.1838 0.0947 0.3918 7969TIP3 H178530 9.507 6.365 13.666 0.2019 0.4566 -0.2075 7969TIP3 H278531 9.375 6.406 13.603 -1.3559 0.7605 3.0507 7970TIP3 OH278532 6.529 3.751 12.582 -0.2171 0.1496 -0.0273 7970TIP3 H178533 6.554 3.812 12.512 -0.0196 1.4706 1.1497 7970TIP3 H278534 6.434 3.746 12.576 -0.3232 1.3472 0.4649 7971TIP3 OH278535 7.976 10.177 12.633 0.1086 0.2786 0.0520 7971TIP3 H178536 8.023 10.228 12.567 -0.4488 -0.0178 -0.5908 7971TIP3 H278537 7.884 10.202 12.621 -0.3864 -2.0007 -1.3305 7972TIP3 OH278538 8.602 9.860 8.514 0.2125 0.5367 -0.4587 7972TIP3 H178539 8.518 9.816 8.508 0.6810 -0.3205 -0.8122 7972TIP3 H278540 8.667 9.795 8.487 0.9369 1.3770 -0.8252 7973TIP3 OH278541 1.524 3.660 12.387 0.1065 -0.1147 -0.2991 7973TIP3 H178542 1.536 3.574 12.428 -0.8870 -0.3032 -0.3766 7973TIP3 H278543 1.613 3.691 12.370 0.4956 -0.7952 0.4158 7974TIP3 OH278544 5.730 9.942 7.773 -0.4943 -0.1990 -0.4970 7974TIP3 H178545 5.801 9.888 7.807 -0.3682 0.8932 1.0830 7974TIP3 H278546 5.771 10.003 7.712 0.0325 0.7040 0.7239 7975TIP3 OH278547 11.121 7.095 8.083 0.5482 -0.2539 0.1717 7975TIP3 H178548 11.170 7.112 8.002 1.2438 -0.0110 0.6297 7975TIP3 H278549 11.037 7.060 8.053 0.7753 -0.1283 -0.6569 7976TIP3 OH278550 1.859 7.478 8.786 -0.6780 -0.1758 -0.5509 7976TIP3 H178551 1.812 7.530 8.719 -2.0912 -0.4650 0.1758 7976TIP3 H278552 1.902 7.408 8.736 0.2404 0.9515 -1.4055 7977TIP3 OH278553 1.644 11.509 7.399 -0.0381 -0.2867 0.1880 7977TIP3 H178554 1.629 11.444 7.330 0.8924 -0.8143 0.4576 7977TIP3 H278555 1.645 11.593 7.353 -0.3007 -0.5487 -0.3103 7978TIP3 OH278556 11.574 7.260 13.373 0.2014 0.2050 0.6679 7978TIP3 H178557 11.533 7.341 13.403 0.0910 -0.4174 2.2831 7978TIP3 H278558 11.502 7.210 13.333 0.2705 0.8866 -0.3291 7979TIP3 OH278559 8.827 5.283 10.446 0.1412 -0.0346 -0.1163 7979TIP3 H178560 8.877 5.205 10.420 -1.1612 -0.6168 -0.9949 7979TIP3 H278561 8.892 5.342 10.484 0.9363 -2.2168 2.1976 7980TIP3 OH278562 5.671 10.812 8.055 0.0401 -0.0703 0.2490 7980TIP3 H178563 5.617 10.891 8.054 1.1457 0.7462 -1.4438 7980TIP3 H278564 5.728 10.823 8.131 -0.8313 0.0205 0.8969 7981TIP3 OH278565 0.963 4.077 7.988 0.0891 -0.3847 -0.8171 7981TIP3 H178566 0.921 4.157 8.021 -0.4393 -0.9123 -0.1767 7981TIP3 H278567 0.940 4.073 7.896 -0.5090 -0.1790 -0.6811 7982TIP3 OH278568 3.403 1.858 10.362 -0.0393 0.0486 -0.1595 7982TIP3 H178569 3.387 1.771 10.325 2.2837 -0.2484 -0.6388 7982TIP3 H278570 3.370 1.919 10.296 1.0701 -0.4899 -1.2399 7983TIP3 OH278571 11.107 7.958 9.494 0.4284 -0.3932 -0.3688 7983TIP3 H178572 11.071 8.043 9.467 0.2672 -0.3112 0.1030 7983TIP3 H278573 11.162 7.978 9.569 0.4934 -0.6944 -0.3350 7984TIP3 OH278574 10.713 7.344 8.836 0.1385 0.5120 -0.4693 7984TIP3 H178575 10.694 7.397 8.913 -2.3875 -1.4967 0.4342 7984TIP3 H278576 10.779 7.281 8.865 -2.7978 -2.1139 1.1679 7985TIP3 OH278577 10.153 10.218 11.077 -0.0162 -0.2012 0.2545 7985TIP3 H178578 10.072 10.266 11.058 1.5353 2.0993 -1.0997 7985TIP3 H278579 10.137 10.176 11.161 -2.8138 -0.3523 -0.2437 7986TIP3 OH278580 10.185 10.892 14.128 -0.0917 -0.0619 -0.3601 7986TIP3 H178581 10.177 10.929 14.216 -2.5570 2.2001 -1.4024 7986TIP3 H278582 10.276 10.864 14.122 -0.0555 -1.3451 3.2396 7987TIP3 OH278583 3.061 5.473 12.423 -0.2644 -0.4128 0.2577 7987TIP3 H178584 3.058 5.383 12.455 -3.2428 -1.7256 -3.0319 7987TIP3 H278585 2.970 5.502 12.424 0.1528 1.2831 -1.8303 7988TIP3 OH278586 3.933 3.151 13.259 -0.2456 -0.0213 0.6470 7988TIP3 H178587 3.879 3.187 13.189 -1.6435 -0.9361 1.2166 7988TIP3 H278588 3.882 3.164 13.339 -1.4228 -4.0330 0.8139 7989TIP3 OH278589 4.502 9.954 12.756 0.3718 0.1249 -0.0390 7989TIP3 H178590 4.591 9.977 12.781 -0.6036 1.9950 1.9780 7989TIP3 H278591 4.479 9.881 12.813 0.4327 -0.0026 -0.1778 7990TIP3 OH278592 4.759 8.323 12.113 0.1812 -0.5061 -0.0198 7990TIP3 H178593 4.717 8.409 12.125 -0.2528 -0.4547 -1.7069 7990TIP3 H278594 4.790 8.324 12.023 0.9156 -1.8238 0.1993 7991TIP3 OH278595 8.526 6.593 8.287 0.0819 0.3569 -0.4244 7991TIP3 H178596 8.612 6.613 8.250 -0.0820 2.6770 0.3083 7991TIP3 H278597 8.468 6.660 8.250 -1.4159 -1.0698 -0.7923 7992TIP3 OH278598 4.108 4.052 13.333 -0.1247 -0.0242 0.2162 7992TIP3 H178599 4.166 4.020 13.264 -1.4290 0.6859 -1.2910 7992TIP3 H278600 4.057 4.122 13.291 0.6005 2.0612 2.5526 7993TIP3 OH278601 9.734 1.272 12.615 -0.1438 -0.2542 -0.6954 7993TIP3 H178602 9.664 1.311 12.564 1.0205 1.8494 -0.7887 7993TIP3 H278603 9.814 1.313 12.583 0.7336 0.5331 2.1817 7994TIP3 OH278604 6.054 8.173 9.878 -0.1294 -0.7208 0.3909 7994TIP3 H178605 5.992 8.232 9.921 0.0909 -0.0879 -0.1369 7994TIP3 H278606 6.134 8.179 9.931 -0.1556 -0.6582 0.4235 7995TIP3 OH278607 3.482 3.417 9.501 0.1804 0.1316 0.1891 7995TIP3 H178608 3.498 3.509 9.521 0.3648 0.1310 0.0387 7995TIP3 H278609 3.478 3.374 9.587 -0.5655 0.3867 0.2918 7996TIP3 OH278610 4.297 5.878 14.431 -0.0443 -0.1953 -0.2049 7996TIP3 H178611 4.240 5.874 14.353 0.6150 1.0163 -0.7746 7996TIP3 H278612 4.282 5.965 14.467 -0.4523 -0.8009 1.1381 7997TIP3 OH278613 8.597 1.790 10.740 -0.1988 -0.0319 -0.3968 7997TIP3 H178614 8.614 1.833 10.656 0.8417 0.7976 0.2252 7997TIP3 H278615 8.543 1.852 10.789 -0.1260 -0.1678 -0.1415 7998TIP3 OH278616 11.320 5.539 9.659 0.1095 0.5467 0.3817 7998TIP3 H178617 11.306 5.586 9.741 0.8521 0.3569 0.6314 7998TIP3 H278618 11.385 5.592 9.612 0.2007 0.3013 0.2256 7999TIP3 OH278619 7.345 3.209 12.024 0.1696 0.0101 0.6203 7999TIP3 H178620 7.385 3.283 12.069 -1.0545 0.8403 0.4057 7999TIP3 H278621 7.266 3.190 12.074 0.9161 -1.7496 1.1780 8000TIP3 OH278622 3.756 4.719 13.719 0.3042 -0.1467 0.3492 8000TIP3 H178623 3.732 4.812 13.713 -1.8769 -0.7259 -1.2779 8000TIP3 H278624 3.702 4.676 13.652 2.7994 -2.3236 -0.4354 8001TIP3 OH278625 11.214 0.260 11.853 0.6240 -0.1801 0.0252 8001TIP3 H178626 11.151 0.194 11.823 -1.1361 1.2856 0.2809 8001TIP3 H278627 11.299 0.228 11.823 -0.6003 -0.5125 -3.5221 8002TIP3 OH278628 3.532 3.580 11.533 0.0054 0.1634 0.2453 8002TIP3 H178629 3.579 3.529 11.467 -1.8651 0.4155 -1.3920 8002TIP3 H278630 3.441 3.578 11.504 -0.2866 3.8505 0.4450 8003TIP3 OH278631 7.987 4.002 9.192 -0.0267 0.0671 -0.1953 8003TIP3 H178632 7.973 4.096 9.186 1.1182 0.4725 2.3041 8003TIP3 H278633 7.905 3.968 9.229 0.2270 0.3596 0.6517 8004TIP3 OH278634 3.963 1.570 13.179 0.0739 0.3469 -0.2314 8004TIP3 H178635 4.057 1.588 13.192 -0.0377 0.9569 -0.2589 8004TIP3 H278636 3.949 1.584 13.086 -0.2394 1.2022 -0.0658 8005TIP3 OH278637 4.749 1.696 10.613 0.4783 0.1599 -0.3238 8005TIP3 H178638 4.681 1.644 10.656 1.1538 -2.0992 -1.8364 8005TIP3 H278639 4.745 1.781 10.657 -2.3105 -0.3609 0.6120 8006TIP3 OH278640 1.060 3.432 12.759 -0.1592 0.0364 0.7452 8006TIP3 H178641 1.081 3.480 12.839 0.3112 2.9125 -0.9366 8006TIP3 H278642 1.125 3.362 12.754 -1.8579 -2.0188 4.1355 8007TIP3 OH278643 2.551 11.541 8.314 -0.2121 0.4615 0.0374 8007TIP3 H178644 2.619 11.502 8.368 0.6569 -0.7087 -1.8154 8007TIP3 H278645 2.584 11.629 8.295 -0.5894 0.9348 1.4587 8008TIP3 OH278646 5.399 0.559 9.036 0.3865 0.5481 0.7263 8008TIP3 H178647 5.466 0.595 8.976 0.4828 1.2081 1.2190 8008TIP3 H278648 5.360 0.636 9.076 -0.6216 0.1626 0.5140 8009TIP3 OH278649 11.233 8.358 13.394 -0.3520 -0.2726 0.2328 8009TIP3 H178650 11.242 8.329 13.303 1.0563 -0.2446 0.3409 8009TIP3 H278651 11.203 8.449 13.387 0.9654 0.1583 -0.2652 8010TIP3 OH278652 3.424 11.032 7.681 -0.6539 0.1377 0.1000 8010TIP3 H178653 3.467 11.076 7.607 0.3460 0.9155 1.1147 8010TIP3 H278654 3.458 10.943 7.679 0.3638 0.5075 0.3644 8011TIP3 OH278655 7.824 9.457 9.297 0.3266 -0.0376 -0.2246 8011TIP3 H178656 7.875 9.429 9.372 -1.8141 0.2214 1.4083 8011TIP3 H278657 7.889 9.489 9.234 2.2085 -0.8359 1.2335 8012TIP3 OH278658 6.599 8.104 12.886 -0.2187 0.2639 -0.4847 8012TIP3 H178659 6.511 8.135 12.866 -0.4652 -1.0184 -1.5154 8012TIP3 H278660 6.637 8.083 12.801 1.2039 1.0481 -0.0784 8013TIP3 OH278661 5.399 6.149 7.849 -0.7089 -0.1168 -0.0407 8013TIP3 H178662 5.349 6.186 7.922 0.8523 -0.8384 1.4767 8013TIP3 H278663 5.485 6.190 7.856 0.0133 -1.5164 -0.3725 8014TIP3 OH278664 7.735 9.791 14.564 0.2218 -0.1897 0.7003 8014TIP3 H178665 7.756 9.850 14.637 0.9752 1.6651 -0.9395 8014TIP3 H278666 7.734 9.847 14.487 -2.5640 -1.7146 -0.5196 8015TIP3 OH278667 5.282 10.072 7.096 0.1158 0.0835 0.2403 8015TIP3 H178668 5.262 9.995 7.042 -2.8589 0.0929 1.1500 8015TIP3 H278669 5.324 10.133 7.035 0.0735 -1.2050 -1.1651 8016TIP3 OH278670 11.135 8.043 10.605 -0.3167 0.4871 -0.2234 8016TIP3 H178671 11.158 7.962 10.650 -2.4044 -0.3739 -0.5817 8016TIP3 H278672 11.101 8.014 10.520 -1.6724 1.6726 -0.1203 8017TIP3 OH278673 1.440 2.760 9.078 -0.3001 0.2217 -0.4128 8017TIP3 H178674 1.505 2.831 9.078 1.3332 -1.1468 -2.8796 8017TIP3 H278675 1.356 2.805 9.076 0.6516 2.0878 -0.6880 8018TIP3 OH278676 3.854 4.817 9.449 0.3254 1.0141 0.0761 8018TIP3 H178677 3.899 4.751 9.502 1.8407 1.6687 -0.3236 8018TIP3 H278678 3.787 4.769 9.401 -1.0063 0.3811 2.4539 8019TIP3 OH278679 6.538 9.205 9.460 0.2758 0.3947 0.0156 8019TIP3 H178680 6.494 9.177 9.540 -0.4822 0.9296 -0.2011 8019TIP3 H278681 6.501 9.148 9.392 1.1211 -0.2485 0.0732 8020TIP3 OH278682 2.951 7.440 7.418 -0.2269 0.2532 0.0479 8020TIP3 H178683 2.900 7.415 7.495 1.6090 -0.2477 1.1629 8020TIP3 H278684 2.904 7.514 7.381 -1.1018 0.5766 1.7323 8021TIP3 OH278685 0.874 10.563 8.253 0.2934 0.7171 -0.6916 8021TIP3 H178686 0.945 10.618 8.285 -0.6514 1.5121 0.1071 8021TIP3 H278687 0.796 10.618 8.258 0.0677 1.0638 -4.7218 8022TIP3 OH278688 7.416 10.883 9.104 0.2470 -0.2191 0.3574 8022TIP3 H178689 7.500 10.844 9.078 0.0459 -0.7921 0.5697 8022TIP3 H278690 7.439 10.941 9.177 0.3717 -0.8191 0.7992 8023TIP3 OH278691 3.547 7.969 8.762 -0.4899 0.3748 0.2213 8023TIP3 H178692 3.495 8.041 8.727 -1.5375 0.0328 1.0056 8023TIP3 H278693 3.496 7.936 8.836 0.0909 -0.9863 0.0610 8024TIP3 OH278694 7.612 5.631 14.195 -0.2958 0.0622 0.0179 8024TIP3 H178695 7.614 5.543 14.234 -1.2189 -0.3358 -0.7809 8024TIP3 H278696 7.695 5.670 14.220 1.0618 -1.7887 -1.3165 8025TIP3 OH278697 1.311 1.548 8.055 -0.1621 0.2984 -0.4596 8025TIP3 H178698 1.226 1.590 8.067 -0.4575 0.0725 -1.6986 8025TIP3 H278699 1.340 1.528 8.144 -1.4791 0.2233 -0.0270 8026TIP3 OH278700 6.328 8.730 10.721 -0.3627 0.2181 -0.2696 8026TIP3 H178701 6.408 8.704 10.767 0.1303 2.6746 0.3884 8026TIP3 H278702 6.335 8.687 10.636 1.9347 0.7626 -0.4193 8027TIP3 OH278703 7.463 3.190 10.024 0.1273 -0.0573 0.4529 8027TIP3 H178704 7.535 3.223 10.077 -0.0513 -0.5091 0.9830 8027TIP3 H278705 7.462 3.096 10.040 -0.5339 -0.0665 0.3918 8028TIP3 OH278706 11.391 9.985 7.984 0.2048 -0.2105 -0.6519 8028TIP3 H178707 11.396 9.926 7.908 -1.2453 -1.0152 -0.1638 8028TIP3 H278708 11.425 10.068 7.951 0.2663 -0.7287 -1.9878 8029TIP3 OH278709 6.479 4.143 10.799 0.0922 0.2250 0.4315 8029TIP3 H178710 6.423 4.221 10.803 0.7500 0.6832 0.7841 8029TIP3 H278711 6.557 4.167 10.847 1.6501 0.4365 -2.0281 8030TIP3 OH278712 1.536 10.963 9.957 0.3040 0.0008 0.0262 8030TIP3 H178713 1.491 10.984 10.039 0.5877 -1.0550 0.4738 8030TIP3 H278714 1.629 10.970 9.977 0.4067 -1.4005 0.1466 8031TIP3 OH278715 3.342 6.509 13.959 -0.2662 0.1270 -0.7995 8031TIP3 H178716 3.329 6.513 13.864 -0.6416 1.3526 -0.7235 8031TIP3 H278717 3.410 6.443 13.972 -1.0741 -0.9419 -1.8157 8032TIP3 OH278718 8.312 10.623 10.089 0.2257 0.6953 -0.0114 8032TIP3 H178719 8.393 10.660 10.125 0.5864 -0.8591 0.8430 8032TIP3 H278720 8.245 10.687 10.112 1.0866 1.6486 -0.0797 8033TIP3 OH278721 8.344 6.093 12.327 -0.0395 0.1069 -0.1145 8033TIP3 H178722 8.427 6.136 12.308 0.5598 -0.5061 0.9888 8033TIP3 H278723 8.277 6.158 12.305 0.8264 1.6324 1.4749 8034TIP3 OH278724 10.492 7.332 10.635 0.5877 -0.4670 -0.4370 8034TIP3 H178725 10.450 7.246 10.640 0.7995 -0.5501 0.0091 8034TIP3 H278726 10.519 7.341 10.544 -0.4766 -0.3683 -0.7532 8035TIP3 OH278727 5.844 3.949 11.281 0.0314 0.5585 0.1849 8035TIP3 H178728 5.769 3.961 11.222 -0.2362 0.7815 0.5606 8035TIP3 H278729 5.868 3.857 11.271 -0.0819 0.5716 -0.1923 8036TIP3 OH278730 2.503 0.909 7.412 0.3199 -0.2591 -0.2142 8036TIP3 H178731 2.576 0.876 7.465 -0.0485 -0.8025 -0.0428 8036TIP3 H278732 2.434 0.929 7.475 -0.3226 -1.4309 -0.5216 8037TIP3 OH278733 5.443 9.907 7.753 0.2554 0.0302 -0.0250 8037TIP3 H178734 5.434 9.817 7.784 -1.0689 0.5504 1.2132 8037TIP3 H278735 5.535 9.928 7.766 0.7447 -1.3571 -1.0001 8038TIP3 OH278736 8.270 1.746 14.268 -0.6361 0.5180 0.2007 8038TIP3 H178737 8.206 1.734 14.198 -1.6141 0.5807 1.0577 8038TIP3 H278738 8.219 1.744 14.349 0.1161 2.7704 0.8229 8039TIP3 OH278739 9.456 4.571 8.328 0.3257 0.1778 -0.4125 8039TIP3 H178740 9.466 4.558 8.234 -0.1727 0.4604 -0.5078 8039TIP3 H278741 9.415 4.657 8.337 2.1555 1.0616 0.1548 8040TIP3 OH278742 5.891 2.429 11.245 0.0028 -0.1930 -0.2734 8040TIP3 H178743 5.883 2.347 11.195 -1.2265 -0.5260 0.4374 8040TIP3 H278744 5.979 2.425 11.282 -0.0258 -1.1918 -0.2800 8041TIP3 OH278745 6.387 9.765 8.170 -0.2975 -0.0459 -0.3694 8041TIP3 H178746 6.373 9.800 8.258 -1.7783 -0.5640 -0.3691 8041TIP3 H278747 6.475 9.793 8.146 0.3223 -0.3168 1.4768 8042TIP3 OH278748 6.331 10.244 12.050 0.4367 0.3141 -0.5256 8042TIP3 H178749 6.417 10.211 12.074 -1.2625 -1.9212 3.4893 8042TIP3 H278750 6.312 10.312 12.116 -0.6965 1.1597 -1.6741 8043TIP3 OH278751 1.924 2.064 14.319 0.1037 0.0142 0.1273 8043TIP3 H178752 1.923 2.132 14.252 -1.5096 -0.7596 -0.6929 8043TIP3 H278753 1.998 2.008 14.295 -1.2290 -1.0025 -1.8594 8044TIP3 OH278754 1.592 4.453 9.072 0.6719 0.2803 -0.2463 8044TIP3 H178755 1.544 4.405 9.139 1.8226 -0.0030 0.4156 8044TIP3 H278756 1.535 4.526 9.047 -0.1001 -0.0755 0.4570 8045TIP3 OH278757 3.568 9.007 10.035 -0.2451 -0.3744 -0.4791 8045TIP3 H178758 3.650 9.051 10.012 0.5445 -2.0979 -1.1530 8045TIP3 H278759 3.592 8.945 10.104 -1.3866 0.4105 0.6653 8046TIP3 OH278760 6.983 7.208 9.730 0.2286 -0.0430 -0.1769 8046TIP3 H178761 6.904 7.233 9.777 0.3800 -1.1732 0.7345 8046TIP3 H278762 6.951 7.149 9.661 0.2971 -0.9237 0.5187 8047TIP3 OH278763 3.716 8.388 9.244 -0.2722 0.4636 0.0309 8047TIP3 H178764 3.650 8.454 9.262 -2.5660 -1.8003 0.6078 8047TIP3 H278765 3.681 8.338 9.170 2.2342 0.9054 -1.5699 8048TIP3 OH278766 5.085 8.491 14.622 -0.6880 0.6458 0.1347 8048TIP3 H178767 5.156 8.459 14.677 0.8510 2.3981 -0.7064 8048TIP3 H278768 5.114 8.472 14.532 -1.1509 1.5939 -0.2274 8049TIP3 OH278769 8.620 6.181 10.604 0.2482 -0.3146 -0.0028 8049TIP3 H178770 8.640 6.247 10.671 -1.0218 1.0851 -0.9546 8049TIP3 H278771 8.551 6.128 10.644 0.2580 -0.1646 0.2189 8050TIP3 OH278772 9.986 6.656 13.436 0.1870 -0.0883 0.2750 8050TIP3 H178773 9.939 6.607 13.369 -0.0519 1.2864 -0.6025 8050TIP3 H278774 10.058 6.598 13.462 -1.3164 -1.7891 0.8875 8051TIP3 OH278775 9.632 9.512 10.804 -0.6005 0.0948 -0.3087 8051TIP3 H178776 9.673 9.574 10.865 -0.4848 -0.5792 0.3178 8051TIP3 H278777 9.675 9.528 10.720 0.2149 0.1201 0.1056 8052TIP3 OH278778 4.393 5.175 13.028 -0.1481 0.3606 -0.5433 8052TIP3 H178779 4.376 5.107 12.963 -1.8112 0.3964 -0.2060 8052TIP3 H278780 4.365 5.256 12.985 0.9853 0.7233 -0.6207 8053TIP3 OH278781 9.647 9.249 13.038 0.0472 0.2037 0.0222 8053TIP3 H178782 9.650 9.158 13.066 0.7303 -0.9810 -3.4662 8053TIP3 H278783 9.738 9.278 13.043 -0.2092 0.8389 1.3967 8054TIP3 OH278784 7.940 2.254 8.839 0.0554 0.3478 0.7537 8054TIP3 H178785 7.896 2.263 8.755 -0.6555 -0.2910 1.0450 8054TIP3 H278786 7.946 2.344 8.873 2.1175 0.8965 -0.8156 8055TIP3 OH278787 8.274 3.448 13.145 -0.5785 -0.4449 0.0944 8055TIP3 H178788 8.256 3.369 13.093 -0.3959 -0.1615 -0.4104 8055TIP3 H278789 8.357 3.430 13.189 -0.3299 -0.3821 -0.3405 8056TIP3 OH278790 8.792 8.210 10.033 -0.1419 -0.0247 0.0926 8056TIP3 H178791 8.767 8.251 9.950 2.4004 1.7002 0.0786 8056TIP3 H278792 8.710 8.206 10.084 -1.0117 2.6217 -0.9656 8057TIP3 OH278793 4.760 9.809 11.512 -0.5181 -0.4339 -0.0729 8057TIP3 H178794 4.784 9.901 11.524 -0.3054 -0.3289 -1.2502 8057TIP3 H278795 4.667 9.812 11.492 -0.5613 -0.4947 0.1194 8058TIP3 OH278796 7.045 2.033 11.926 -0.3440 -0.4930 -0.2492 8058TIP3 H178797 7.053 2.127 11.910 -0.7468 -0.2067 1.1398 8058TIP3 H278798 6.951 2.015 11.915 -0.3191 -0.6732 -0.1660 8059TIP3 OH278799 9.484 0.430 10.151 0.0182 0.3237 0.6374 8059TIP3 H178800 9.498 0.342 10.188 -0.8090 0.1710 0.6126 8059TIP3 H278801 9.434 0.415 10.071 0.7805 0.7515 0.0631 8060TIP3 OH278802 3.617 6.068 10.587 0.0209 -0.8845 -0.3669 8060TIP3 H178803 3.635 6.131 10.517 -2.2237 -0.7453 -0.8998 8060TIP3 H278804 3.655 6.108 10.665 0.7082 -0.0210 -1.1205 8061TIP3 OH278805 1.813 3.911 9.741 -0.7735 -0.3472 -0.1556 8061TIP3 H178806 1.894 3.954 9.712 -0.1135 -1.4748 -0.0311 8061TIP3 H278807 1.744 3.952 9.688 -0.0550 0.2315 -0.6663 8062TIP3 OH278808 2.186 9.535 11.891 0.6558 0.4234 0.0028 8062TIP3 H178809 2.145 9.619 11.909 -1.5582 -0.4737 -0.5948 8062TIP3 H278810 2.184 9.527 11.795 0.9074 -0.2722 0.0480 8063TIP3 OH278811 3.794 9.920 11.972 -0.3613 0.1710 -0.2780 8063TIP3 H178812 3.850 9.850 11.939 0.3988 1.3596 -1.6299 8063TIP3 H278813 3.785 9.901 12.066 -0.0026 -1.5837 -0.5634 8064TIP3 OH278814 8.517 8.419 10.035 0.5914 -0.3887 -0.1676 8064TIP3 H178815 8.543 8.458 10.119 -0.1020 -0.4589 0.0853 8064TIP3 H278816 8.444 8.361 10.057 0.3243 -0.3141 -0.8369 8065TIP3 OH278817 4.498 11.527 7.600 0.0793 0.2101 0.2830 8065TIP3 H178818 4.576 11.581 7.617 -0.4820 0.4247 2.4489 8065TIP3 H278819 4.452 11.574 7.530 1.4352 0.5469 -0.4275 8066TIP3 OH278820 5.575 8.191 7.864 -0.2168 -0.3158 0.3090 8066TIP3 H178821 5.556 8.273 7.818 -2.6020 -1.6610 -1.3486 8066TIP3 H278822 5.490 8.164 7.900 1.0469 -0.7828 3.1535 8067TIP3 OH278823 7.812 2.463 12.402 -0.1638 -0.1938 -0.0577 8067TIP3 H178824 7.734 2.507 12.437 0.8765 0.6898 1.2753 8067TIP3 H278825 7.830 2.508 12.320 -0.4636 0.3007 0.1416 8068TIP3 OH278826 0.236 9.720 10.588 0.5038 -0.0874 0.4596 8068TIP3 H178827 0.148 9.756 10.599 0.4523 -0.4014 1.1002 8068TIP3 H278828 0.281 9.785 10.533 -0.4689 -0.5130 -0.8730 8069TIP3 OH278829 2.536 1.144 10.850 -0.5577 0.0557 -0.1445 8069TIP3 H178830 2.620 1.164 10.810 -1.1812 -0.5749 -1.8560 8069TIP3 H278831 2.543 1.052 10.876 -0.8580 -0.1259 -0.6921 8070TIP3 OH278832 0.474 11.378 8.063 -0.3142 -0.3422 -0.0447 8070TIP3 H178833 0.531 11.358 7.989 0.6936 -0.4045 0.7257 8070TIP3 H278834 0.408 11.309 8.062 -0.1120 -0.5328 -0.6800 8071TIP3 OH278835 4.539 0.394 7.146 0.1606 0.2144 -0.7444 8071TIP3 H178836 4.487 0.335 7.201 1.3739 0.0071 0.2236 8071TIP3 H278837 4.580 0.336 7.081 0.2481 0.1837 -0.6622 8072TIP3 OH278838 3.625 6.256 13.462 -0.0505 0.6734 0.3699 8072TIP3 H178839 3.607 6.326 13.399 -1.2950 -0.7880 -0.9809 8072TIP3 H278840 3.715 6.273 13.491 0.9129 0.9613 -2.4447 8073TIP3 OH278841 5.331 4.294 8.667 0.3219 0.1217 -0.6029 8073TIP3 H178842 5.273 4.225 8.699 -0.9428 0.1372 -2.6665 8073TIP3 H278843 5.347 4.349 8.743 -3.3938 0.8000 -0.1220 8074TIP3 OH278844 2.545 6.537 8.864 -0.3115 0.1289 0.1401 8074TIP3 H178845 2.566 6.549 8.956 -0.6244 2.3018 -0.0186 8074TIP3 H278846 2.629 6.519 8.822 -0.1756 -0.8956 0.8232 8075TIP3 OH278847 5.330 6.350 7.665 -0.0032 0.6945 0.1980 8075TIP3 H178848 5.344 6.300 7.745 1.1002 -0.8256 -0.8865 8075TIP3 H278849 5.237 6.341 7.647 -0.3125 1.2741 1.4243 8076TIP3 OH278850 6.610 10.888 9.716 0.3763 0.1622 -0.0330 8076TIP3 H178851 6.692 10.927 9.685 0.9449 -0.6153 0.4545 8076TIP3 H278852 6.638 10.817 9.774 -0.6525 0.3911 0.7708 8077TIP3 OH278853 2.563 6.764 15.007 -0.2335 -0.1602 -0.4616 8077TIP3 H178854 2.598 6.843 15.047 2.4194 -0.7772 -1.3527 8077TIP3 H278855 2.602 6.761 14.920 -0.8418 -2.0642 -0.7251 8078TIP3 OH278856 6.483 8.399 10.030 0.6298 -0.1189 -0.2502 8078TIP3 H178857 6.515 8.392 10.119 -0.5968 1.4792 0.3672 8078TIP3 H278858 6.529 8.475 9.993 -0.5125 0.6452 -0.1781 8079TIP3 OH278859 1.775 5.600 13.153 0.2278 0.4954 0.2135 8079TIP3 H178860 1.809 5.686 13.180 -0.9500 0.2884 2.6706 8079TIP3 H278861 1.681 5.606 13.170 0.0697 -1.1486 0.0405 8080TIP3 OH278862 4.144 6.301 7.880 -0.2488 -0.3295 -0.4500 8080TIP3 H178863 4.148 6.344 7.795 -0.8222 -1.3843 -1.0401 8080TIP3 H278864 4.111 6.213 7.860 -0.1350 -0.6779 0.8322 8081TIP3 OH278865 5.471 3.328 11.125 -0.5771 0.0087 -0.2252 8081TIP3 H178866 5.565 3.322 11.109 -0.8100 -0.1678 -1.6085 8081TIP3 H278867 5.430 3.312 11.040 -1.8358 1.0929 0.1338 8082TIP3 OH278868 6.375 6.497 13.023 0.2200 0.5890 0.5834 8082TIP3 H178869 6.316 6.560 12.981 1.4155 0.2629 -1.7960 8082TIP3 H278870 6.450 6.550 13.051 1.1329 0.3533 -1.2342 8083TIP3 OH278871 9.104 3.944 11.082 0.6841 0.2382 0.4150 8083TIP3 H178872 9.052 3.992 11.018 2.5431 1.3959 -0.3314 8083TIP3 H278873 9.147 4.012 11.133 -0.5031 -0.6690 2.7472 8084TIP3 OH278874 7.177 2.579 11.447 -0.0098 0.3275 0.3742 8084TIP3 H178875 7.231 2.549 11.374 1.3439 0.7324 1.1699 8084TIP3 H278876 7.184 2.674 11.445 -1.2242 0.4232 0.1156 8085TIP3 OH278877 7.973 2.455 14.601 -0.0795 -0.7778 0.3910 8085TIP3 H178878 7.983 2.544 14.568 -1.7118 -0.6796 0.1196 8085TIP3 H278879 8.048 2.443 14.661 -0.3529 1.0911 1.1519 8086TIP3 OH278880 7.756 4.010 12.472 0.3516 0.6340 0.2237 8086TIP3 H178881 7.780 3.946 12.404 0.9750 1.3909 -0.2805 8086TIP3 H278882 7.694 3.963 12.528 -1.0582 0.3148 -1.4970 8087TIP3 OH278883 11.548 10.428 12.074 -0.5349 0.3237 -0.7448 8087TIP3 H178884 11.614 10.497 12.072 -0.4404 0.5149 2.8287 8087TIP3 H278885 11.572 10.370 12.002 2.2849 1.4966 -0.8741 8088TIP3 OH278886 9.464 10.129 13.814 0.3388 0.8868 0.5030 8088TIP3 H178887 9.383 10.093 13.850 0.8739 0.3435 1.2116 8088TIP3 H278888 9.517 10.052 13.793 0.5809 1.2300 -0.1949 8089TIP3 OH278889 0.448 3.056 10.256 -0.0047 0.5209 -0.2428 8089TIP3 H178890 0.467 3.083 10.345 0.8211 -2.6224 0.6764 8089TIP3 H278891 0.374 2.996 10.265 0.2375 -0.0204 -1.6081 8090TIP3 OH278892 8.019 10.623 8.303 -0.1934 -0.1850 -0.2704 8090TIP3 H178893 7.970 10.671 8.370 0.4574 0.0943 0.0128 8090TIP3 H278894 7.966 10.546 8.285 0.4452 -1.2079 1.8616 8091TIP3 OH278895 7.652 0.085 9.617 -0.9632 0.1195 -0.3165 8091TIP3 H178896 7.680 0.163 9.569 0.9548 -1.0385 -1.1963 8091TIP3 H278897 7.719 0.071 9.683 -2.0372 -0.0085 0.7850 8092TIP3 OH278898 6.359 10.352 8.401 0.2396 0.2396 -0.1383 8092TIP3 H178899 6.264 10.339 8.404 0.4157 -1.5053 -0.8440 8092TIP3 H278900 6.376 10.416 8.469 -1.3720 0.0666 0.4810 8093TIP3 OH278901 0.409 1.105 10.392 0.1993 -0.3587 -0.1585 8093TIP3 H178902 0.332 1.058 10.424 -0.1842 0.0539 -0.4711 8093TIP3 H278903 0.483 1.053 10.424 -0.1898 -0.4595 0.6187 8094TIP3 OH278904 10.842 10.400 7.927 0.6070 0.3287 -0.0392 8094TIP3 H178905 10.918 10.416 7.872 1.3593 -1.5399 0.3595 8094TIP3 H278906 10.858 10.453 8.005 1.7732 -0.3867 0.2406 8095TIP3 OH278907 1.162 4.466 7.440 -0.1248 0.2076 0.4118 8095TIP3 H178908 1.251 4.473 7.405 -0.3282 -1.3758 -0.5058 8095TIP3 H278909 1.127 4.554 7.433 0.5976 0.3947 -1.3895 8096TIP3 OH278910 2.886 3.567 8.925 -0.0235 0.2829 -0.4689 8096TIP3 H178911 2.866 3.482 8.886 -1.0343 -1.6739 3.7561 8096TIP3 H278912 2.807 3.619 8.911 -0.7790 -0.7389 -0.1156 8097TIP3 OH278913 3.716 2.808 13.841 0.4262 0.5300 -0.2247 8097TIP3 H178914 3.740 2.873 13.775 -1.8232 -0.5717 -2.2428 8097TIP3 H278915 3.624 2.824 13.859 -0.1121 -1.8641 -0.5401 8098TIP3 OH278916 3.683 5.187 14.672 0.0955 0.2216 0.1841 8098TIP3 H178917 3.759 5.229 14.713 0.9729 -1.1231 0.0017 8098TIP3 H278918 3.717 5.103 14.639 -1.7385 -1.0204 1.2613 8099TIP3 OH278919 8.877 10.009 14.471 -0.0722 -0.2031 0.1164 8099TIP3 H178920 8.849 10.038 14.558 -1.3823 -2.1584 0.3987 8099TIP3 H278921 8.795 9.993 14.424 0.5762 -2.0960 -0.4386 8100TIP3 OH278922 6.511 0.123 7.649 -0.2822 0.1899 -0.1219 8100TIP3 H178923 6.481 0.114 7.559 0.4281 -0.3224 -0.3165 8100TIP3 H278924 6.478 0.044 7.693 -2.4200 1.4143 0.6092 8101TIP3 OH278925 4.045 1.949 11.885 -0.6585 -0.5758 -0.0383 8101TIP3 H178926 4.032 2.037 11.849 -0.2356 -0.7999 -0.7579 8101TIP3 H278927 4.012 1.955 11.974 1.5792 1.0042 0.7755 8102TIP3 OH278928 4.848 5.208 11.108 0.4067 -0.2301 -0.2181 8102TIP3 H178929 4.778 5.213 11.172 0.3206 -1.2740 -0.2093 8102TIP3 H278930 4.926 5.186 11.159 0.7215 0.7854 -0.2436 8103TIP3 OH278931 5.491 3.661 12.509 -0.3740 -0.0370 -0.4110 8103TIP3 H178932 5.443 3.709 12.577 0.7179 0.6054 -0.0748 8103TIP3 H278933 5.452 3.691 12.427 0.1765 1.3140 -0.1970 8104TIP3 OH278934 2.062 4.603 11.308 -0.1259 0.9414 -0.8618 8104TIP3 H178935 2.121 4.551 11.364 0.2554 -0.1228 -2.2010 8104TIP3 H278936 2.070 4.692 11.342 1.7139 0.6993 -0.5410 8105TIP3 OH278937 6.236 2.924 11.657 -0.1895 -0.8188 0.1412 8105TIP3 H178938 6.167 2.905 11.592 0.8594 -0.1368 -1.2151 8105TIP3 H278939 6.212 3.009 11.693 -0.2812 -0.7716 -0.0284 8106TIP3 OH278940 5.123 1.362 9.041 -0.8093 -0.1030 -0.2871 8106TIP3 H178941 5.198 1.308 9.018 0.6063 1.7406 -0.2392 8106TIP3 H278942 5.114 1.351 9.136 -0.7982 -0.5624 -0.3382 8107TIP3 OH278943 10.355 0.096 7.358 0.6827 -0.3274 -0.0438 8107TIP3 H178944 10.364 0.009 7.318 0.5682 0.3224 -1.5392 8107TIP3 H278945 10.442 0.135 7.349 0.5636 -0.0452 0.0238 8108TIP3 OH278946 1.529 2.728 10.850 0.1586 0.0305 -0.1689 8108TIP3 H178947 1.586 2.673 10.796 1.6362 1.0143 0.3303 8108TIP3 H278948 1.479 2.781 10.788 2.5071 1.8298 -0.6374 8109TIP3 OH278949 4.656 5.978 12.494 -0.6351 0.0349 -0.1222 8109TIP3 H178950 4.725 5.977 12.560 0.7775 -1.2515 -1.5416 8109TIP3 H278951 4.603 5.901 12.514 -1.9332 1.1935 1.1589 8110TIP3 OH278952 3.092 3.178 8.917 -0.3740 -0.0613 -0.5995 8110TIP3 H178953 3.053 3.166 9.004 1.0775 0.6432 0.1747 8110TIP3 H278954 3.176 3.219 8.934 0.5830 -1.2190 -2.2466 8111TIP3 OH278955 0.965 1.426 8.557 -0.2241 -0.0883 0.0130 8111TIP3 H178956 0.995 1.385 8.475 0.2868 2.7155 -1.3121 8111TIP3 H278957 1.041 1.421 8.615 -0.2903 -1.2706 0.0284 8112TIP3 OH278958 7.626 0.404 7.816 -0.1382 -0.3567 -0.4752 8112TIP3 H178959 7.679 0.342 7.766 -0.2638 -0.4029 -0.5520 8112TIP3 H278960 7.541 0.404 7.772 -1.1300 -2.3738 1.2532 8113TIP3 OH278961 11.549 8.333 13.277 -0.5153 0.9027 -0.3903 8113TIP3 H178962 11.598 8.252 13.286 -0.7520 0.7938 -0.0906 8113TIP3 H278963 11.457 8.306 13.271 -0.6787 1.1933 0.6175 8114TIP3 OH278964 6.900 10.519 7.666 -0.5166 -0.4437 -0.2085 8114TIP3 H178965 6.923 10.501 7.757 0.7024 -0.7940 -0.5735 8114TIP3 H278966 6.872 10.611 7.666 -2.2403 -0.9106 0.8165 8115TIP3 OH278967 10.198 10.334 15.260 0.2743 0.0381 -0.4048 8115TIP3 H178968 10.214 10.278 15.184 -0.5639 -0.9592 0.1298 8115TIP3 H278969 10.102 10.335 15.270 0.2697 1.4470 -0.2946 8116TIP3 OH278970 6.207 5.262 9.293 0.3623 0.2121 -0.1061 8116TIP3 H178971 6.186 5.168 9.300 -0.7635 0.4488 -0.0364 8116TIP3 H278972 6.180 5.285 9.204 -0.1382 0.6403 0.1498 8117TIP3 OH278973 2.517 7.040 8.220 -0.3036 0.2860 0.2265 8117TIP3 H178974 2.565 6.997 8.290 -0.7825 0.9310 0.9735 8117TIP3 H278975 2.533 6.986 8.143 1.7333 0.5630 0.4017 8118TIP3 OH278976 3.002 5.148 9.595 -0.0022 -0.0396 0.3441 8118TIP3 H178977 2.964 5.079 9.650 -0.9125 -0.6458 -0.9801 8118TIP3 H278978 3.096 5.137 9.604 -0.1262 -1.4012 0.2642 8119TIP3 OH278979 5.437 8.578 10.235 0.2177 -0.4165 -0.0764 8119TIP3 H178980 5.396 8.491 10.228 -1.4561 0.2683 0.5807 8119TIP3 H278981 5.367 8.639 10.212 1.4242 0.7699 -0.7323 8120TIP3 OH278982 7.429 8.741 7.607 -0.2840 -0.3475 -0.0996 8120TIP3 H178983 7.519 8.720 7.584 1.3428 2.2762 2.9427 8120TIP3 H278984 7.412 8.824 7.563 -1.5503 -1.1577 -1.2093 8121TIP3 OH278985 10.819 10.558 12.257 0.3473 -0.0382 0.1474 8121TIP3 H178986 10.780 10.628 12.310 -2.1784 -0.4381 -1.0037 8121TIP3 H278987 10.747 10.528 12.201 2.1772 -1.4546 -1.5979 8122TIP3 OH278988 10.312 4.441 11.178 -0.0674 -0.3039 -0.2361 8122TIP3 H178989 10.322 4.502 11.251 -0.6110 0.4561 -0.7906 8122TIP3 H278990 10.278 4.494 11.106 -0.7650 -1.3002 -0.6608 8123TIP3 OH278991 5.558 7.800 10.098 -0.2246 -0.0987 1.2161 8123TIP3 H178992 5.508 7.843 10.028 0.3664 0.4212 1.1061 8123TIP3 H278993 5.530 7.709 10.095 -0.7427 0.0679 0.7814 8124TIP3 OH278994 11.304 5.879 13.258 0.6125 -0.1376 -0.1749 8124TIP3 H178995 11.290 5.972 13.274 1.3489 -0.3889 2.3765 8124TIP3 H278996 11.220 5.838 13.279 0.9212 -0.2470 0.8729 8125TIP3 OH278997 5.201 6.582 14.874 -0.5970 0.2013 -0.4021 8125TIP3 H178998 5.121 6.602 14.825 -0.4053 0.0003 -0.8041 8125TIP3 H278999 5.246 6.666 14.881 -0.6076 0.2243 -0.6037 8126TIP3 OH279000 10.036 4.108 11.276 0.5267 -0.0174 0.9024 8126TIP3 H179001 10.028 4.202 11.292 -0.3207 0.4536 -1.7503 8126TIP3 H279002 10.130 4.091 11.282 1.0875 1.6887 -1.5051 8127TIP3 OH279003 6.931 6.457 9.643 0.2305 0.1930 1.2654 8127TIP3 H179004 6.924 6.530 9.582 1.6679 0.3888 1.3116 8127TIP3 H279005 6.878 6.388 9.603 0.8040 0.4572 -0.0007 8128TIP3 OH279006 4.375 1.031 12.518 0.3745 -0.2821 0.0381 8128TIP3 H179007 4.438 1.058 12.585 0.5573 -0.6411 0.0113 8128TIP3 H279008 4.386 1.097 12.449 -0.4890 0.6429 0.7516 8129TIP3 OH279009 11.256 0.226 14.515 -0.4362 -0.3833 0.1796 8129TIP3 H179010 11.329 0.252 14.459 -0.7683 0.4274 0.1142 8129TIP3 H279011 11.284 0.252 14.603 -0.3935 -0.6271 0.2386 8130TIP3 OH279012 3.753 9.065 12.541 -0.0150 -0.0119 -0.2658 8130TIP3 H179013 3.682 9.032 12.596 -0.3030 1.8380 0.5654 8130TIP3 H279014 3.713 9.135 12.490 1.3563 1.8398 1.0109 8131TIP3 OH279015 2.634 3.542 10.670 0.1362 -0.3648 -0.8238 8131TIP3 H179016 2.566 3.510 10.610 -1.8845 1.9414 0.0340 8131TIP3 H279017 2.586 3.599 10.730 2.9480 1.9309 -0.5677 8132TIP3 OH279018 7.350 0.349 10.773 0.1661 -0.1150 0.1930 8132TIP3 H179019 7.273 0.305 10.737 0.8431 -0.1147 -1.3334 8132TIP3 H279020 7.350 0.435 10.731 0.7050 0.0848 0.5872 8133TIP3 OH279021 6.967 9.267 10.198 0.3179 0.0293 0.0739 8133TIP3 H179022 7.047 9.250 10.149 0.2266 0.9035 -0.3924 8133TIP3 H279023 6.907 9.198 10.171 0.7596 -0.3678 0.0903 8134TIP3 OH279024 3.685 2.969 12.692 -0.4330 -0.0017 0.0992 8134TIP3 H179025 3.703 2.876 12.681 -0.2105 -0.0281 0.6457 8134TIP3 H279026 3.642 2.975 12.778 1.2243 0.6014 0.9328 8135TIP3 OH279027 0.535 3.507 7.892 -0.5571 0.7460 0.1874 8135TIP3 H179028 0.577 3.493 7.807 -0.1777 0.3583 0.4342 8135TIP3 H279029 0.502 3.596 7.887 -2.1179 0.1556 -1.0391 8136TIP3 OH279030 1.302 2.876 10.004 0.3699 -0.5635 -0.6331 8136TIP3 H179031 1.395 2.879 9.982 0.3610 0.4642 -0.5875 8136TIP3 H279032 1.285 2.785 10.026 1.1083 -0.9866 -1.7278 8137TIP3 OH279033 0.136 1.711 13.549 -0.1468 -0.2133 0.3034 8137TIP3 H179034 0.051 1.741 13.581 0.9206 2.4999 0.8195 8137TIP3 H279035 0.164 1.647 13.615 0.0551 2.0455 2.5561 8138TIP3 OH279036 3.938 5.252 10.799 -0.0589 0.5909 0.3226 8138TIP3 H179037 3.988 5.333 10.817 0.0953 0.6228 -0.2474 8138TIP3 H279038 4.004 5.183 10.798 -0.3555 0.2195 2.2650 8139TIP3 OH279039 7.901 11.167 13.710 -0.3251 0.4416 0.0415 8139TIP3 H179040 7.936 11.144 13.797 -0.1666 -0.1412 -0.1749 8139TIP3 H279041 7.979 11.179 13.656 -0.4445 -0.3744 -0.3194 8140TIP3 OH279042 0.939 0.199 14.473 -0.0474 -0.1211 -0.9209 8140TIP3 H179043 0.915 0.108 14.457 0.1349 -0.3165 -0.1095 8140TIP3 H279044 1.035 0.200 14.465 0.3837 -0.7778 2.5412 8141TIP3 OH279045 6.651 11.217 11.967 0.3602 0.2940 -0.2246 8141TIP3 H179046 6.631 11.155 11.897 1.7567 -0.3463 -0.1022 8141TIP3 H279047 6.634 11.303 11.929 1.0655 -0.0425 -1.3532 8142TIP3 OH279048 5.303 0.316 9.130 -0.2976 -0.1318 -0.2168 8142TIP3 H179049 5.306 0.402 9.087 -0.2689 -0.9429 -1.9144 8142TIP3 H279050 5.360 0.326 9.206 -0.0780 1.2760 -0.5349 8143TIP3 OH279051 1.026 11.458 7.608 -0.1484 0.2611 -0.2526 8143TIP3 H179052 0.980 11.395 7.664 0.0267 1.8441 1.7615 8143TIP3 H279053 1.030 11.538 7.659 1.4124 1.3564 -1.9486 8144TIP3 OH279054 2.070 9.523 9.349 -0.5800 0.1463 -0.4715 8144TIP3 H179055 2.164 9.509 9.337 -0.3157 0.8807 0.6049 8144TIP3 H279056 2.046 9.583 9.278 -0.3211 -0.3296 -0.9719 8145TIP3 OH279057 5.642 6.553 8.099 0.3667 0.1251 0.1156 8145TIP3 H179058 5.707 6.546 8.169 -0.2988 0.4614 0.7791 8145TIP3 H279059 5.564 6.509 8.135 -0.3364 1.2675 0.0326 8146TIP3 OH279060 4.667 11.000 11.157 -0.2187 0.6475 -0.3930 8146TIP3 H179061 4.623 11.032 11.078 -0.9256 0.7863 0.0546 8146TIP3 H279062 4.721 11.073 11.185 -0.7204 0.9485 -0.1965 8147TIP3 OH279063 6.815 8.116 10.296 0.3666 0.5777 0.3503 8147TIP3 H179064 6.862 8.085 10.219 0.9747 -1.0159 1.3271 8147TIP3 H279065 6.751 8.048 10.314 -0.9083 1.7293 0.3005 8148TIP3 OH279066 2.036 2.392 10.270 -0.4146 0.5773 0.3753 8148TIP3 H179067 1.985 2.441 10.206 -1.9637 0.9511 1.8165 8148TIP3 H279068 2.125 2.425 10.260 -1.2086 2.9648 0.5682 8149TIP3 OH279069 4.851 9.226 8.532 0.3737 0.0086 -0.0620 8149TIP3 H179070 4.859 9.246 8.439 0.2768 0.3449 -0.0009 8149TIP3 H279071 4.888 9.139 8.541 2.4247 0.8222 -0.0569 8150TIP3 OH279072 1.496 7.963 10.297 0.0369 0.0870 0.1589 8150TIP3 H179073 1.539 7.882 10.270 -0.4667 -0.0222 -0.3481 8150TIP3 H279074 1.446 7.990 10.220 -0.4867 0.4196 0.6059 8151TIP3 OH279075 5.841 2.142 8.970 0.0725 -0.0675 0.0222 8151TIP3 H179076 5.819 2.109 8.883 1.0232 0.4125 -0.4135 8151TIP3 H279077 5.834 2.238 8.962 -0.0787 -0.0293 0.5438 8152TIP3 OH279078 0.914 2.703 11.276 -0.9090 1.2092 0.6722 8152TIP3 H179079 0.943 2.785 11.316 1.4822 -1.1386 4.4506 8152TIP3 H279080 0.864 2.659 11.345 -1.4317 -0.8896 -0.9300 8153TIP3 OH279081 2.694 5.693 9.925 -0.5198 0.1679 -0.0370 8153TIP3 H179082 2.687 5.647 10.009 -2.5623 0.8744 0.2319 8153TIP3 H279083 2.723 5.781 9.949 -0.4151 0.1651 -0.1526 8154TIP3 OH279084 7.525 9.516 8.016 0.2583 -0.1718 -0.1973 8154TIP3 H179085 7.460 9.459 7.974 -0.4203 0.5352 -0.1323 8154TIP3 H279086 7.492 9.527 8.106 0.8765 -0.4194 0.0638 8155TIP3 OH279087 4.031 7.809 14.901 -0.3074 -0.0289 0.1078 8155TIP3 H179088 4.073 7.748 14.841 -2.6116 -1.2965 -0.3011 8155TIP3 H279089 3.946 7.826 14.863 -0.6699 1.5420 1.4911 8156TIP3 OH279090 6.387 1.982 9.387 -0.6487 0.1287 0.2268 8156TIP3 H179091 6.474 1.969 9.349 -1.1066 -3.5750 0.0543 8156TIP3 H279092 6.326 1.956 9.318 -1.7165 -0.8861 1.4953 8157TIP3 OH279093 8.687 11.369 8.534 0.1974 0.2839 0.0869 8157TIP3 H179094 8.700 11.310 8.608 -1.1691 2.2501 2.0254 8157TIP3 H279095 8.767 11.422 8.531 0.4878 -0.1690 -0.2173 8158TIP3 OH279096 10.317 11.092 11.784 -0.6044 0.4509 -0.4449 8158TIP3 H179097 10.353 11.165 11.835 -0.4895 0.8817 -1.1329 8158TIP3 H279098 10.236 11.068 11.830 -1.2800 1.8081 -0.8805 8159TIP3 OH279099 9.439 1.831 8.533 -0.8532 0.1459 0.2162 8159TIP3 H179100 9.356 1.806 8.491 -0.8662 -0.1108 0.3858 8159TIP3 H279101 9.505 1.778 8.489 -0.8036 0.2175 0.2045 8160TIP3 OH279102 4.593 6.565 13.630 0.7308 -0.1955 0.1430 8160TIP3 H179103 4.580 6.482 13.585 -2.6381 -0.9206 2.1448 8160TIP3 H279104 4.649 6.544 13.704 -0.3301 -0.8140 0.7973 8161TIP3 OH279105 0.969 9.316 11.545 0.1607 -0.1289 -0.2778 8161TIP3 H179106 1.033 9.273 11.604 -1.0819 -3.5128 -1.1517 8161TIP3 H279107 0.905 9.248 11.526 -1.3411 1.8369 -2.9214 8162TIP3 OH279108 8.966 7.605 10.277 -0.4844 -0.4989 -0.1572 8162TIP3 H179109 8.877 7.636 10.294 -1.2938 -2.3635 -0.8153 8162TIP3 H279110 8.979 7.621 10.183 -0.1354 -0.2688 -0.0709 8163TIP3 OH279111 5.951 5.444 10.568 0.0985 -0.2736 0.3253 8163TIP3 H179112 5.862 5.418 10.545 -0.5737 0.2480 2.1347 8163TIP3 H279113 5.957 5.535 10.540 0.6281 -0.7504 -1.2019 8164TIP3 OH279114 5.779 0.075 7.367 -0.1459 -0.2631 -0.4991 8164TIP3 H179115 5.798 0.052 7.276 1.2126 0.8136 -0.5075 8164TIP3 H279116 5.736 -0.003 7.403 -1.5601 -0.3836 -2.2994 8165TIP3 OH279117 5.539 9.495 8.040 0.5042 0.1662 -0.0216 8165TIP3 H179118 5.511 9.419 7.989 2.9591 -0.3432 -0.7511 8165TIP3 H279119 5.609 9.462 8.096 1.4851 1.8287 -0.2078 8166TIP3 OH279120 10.438 1.784 10.341 0.1423 0.2133 -0.6734 8166TIP3 H179121 10.462 1.729 10.267 0.4972 -0.8384 0.1872 8166TIP3 H279122 10.377 1.730 10.392 0.2849 0.7115 0.0482 8167TIP3 OH279123 8.055 4.213 9.036 0.2504 0.5986 0.5844 8167TIP3 H179124 8.009 4.297 9.042 -0.6014 0.1714 0.2521 8167TIP3 H279125 8.052 4.191 8.943 -0.4545 -0.2912 0.8073 8168TIP3 OH279126 0.909 7.091 8.305 -0.2137 -0.6999 -0.4328 8168TIP3 H179127 0.879 7.012 8.349 -0.8383 0.0838 0.5849 8168TIP3 H279128 1.000 7.100 8.332 0.1103 -1.4933 -1.2032 8169TIP3 OH279129 1.124 4.928 9.609 -0.2464 -0.2465 -0.8269 8169TIP3 H179130 1.184 4.974 9.550 0.3450 0.6504 0.4489 8169TIP3 H279131 1.110 4.988 9.682 -0.4411 -1.5994 0.2849 8170TIP3 OH279132 4.128 10.073 9.706 -0.2919 -0.0820 0.0720 8170TIP3 H179133 4.209 10.077 9.757 -1.3062 0.2676 1.7381 8170TIP3 H279134 4.131 9.988 9.662 0.1479 -0.8743 1.5753 8171TIP3 OH279135 7.078 9.590 8.501 0.2424 0.4115 0.0154 8171TIP3 H179136 7.078 9.513 8.444 1.2608 0.6140 -0.2642 8171TIP3 H279137 6.985 9.614 8.507 -0.0030 -0.3350 -0.5654 8172TIP3 OH279138 1.740 10.668 12.019 0.3783 0.0484 -0.0307 8172TIP3 H179139 1.802 10.695 11.950 -0.5234 0.9323 -0.5244 8172TIP3 H279140 1.770 10.715 12.097 2.6833 -2.5608 0.8141 8173TIP3 OH279141 4.320 4.041 13.154 -0.1778 -0.3911 -0.0229 8173TIP3 H179142 4.399 4.062 13.105 -0.1425 -1.5002 -0.4728 8173TIP3 H279143 4.335 3.953 13.187 0.7969 1.0916 4.0133 8174TIP3 OH279144 10.807 9.551 10.137 0.1910 -0.2938 0.1001 8174TIP3 H179145 10.719 9.525 10.162 -0.0139 0.5171 0.2605 8174TIP3 H279146 10.840 9.479 10.084 -0.0720 -1.2029 1.1294 8175TIP3 OH279147 1.483 11.262 9.653 -0.2972 0.2413 0.5402 8175TIP3 H179148 1.431 11.319 9.596 1.0189 0.8363 -0.0919 8175TIP3 H279149 1.525 11.321 9.715 -0.5979 -0.2768 1.2529 8176TIP3 OH279150 11.493 0.094 10.388 0.0097 -0.1088 -0.1211 8176TIP3 H179151 11.511 0.002 10.404 -0.6783 -0.3684 -0.7741 8176TIP3 H279152 11.539 0.114 10.306 1.3909 0.5355 0.7765 8177TIP3 OH279153 3.403 7.573 9.214 0.3811 -0.1351 -0.1892 8177TIP3 H179154 3.406 7.517 9.291 -1.5505 3.0554 2.4754 8177TIP3 H279155 3.340 7.531 9.155 -0.1431 -1.3114 1.1593 8178TIP3 OH279156 7.311 1.202 14.254 -0.4991 0.0104 0.2347 8178TIP3 H179157 7.362 1.268 14.208 0.7137 0.0849 1.5908 8178TIP3 H279158 7.362 1.122 14.246 -0.5688 -0.1112 0.9206 8179TIP3 OH279159 1.161 6.274 11.580 -0.3382 0.0684 -0.4984 8179TIP3 H179160 1.124 6.185 11.577 -0.6699 0.1881 -0.1000 8179TIP3 H279161 1.184 6.287 11.672 1.2527 -0.2161 -0.8281 8180TIP3 OH279162 0.763 1.006 13.311 -0.0535 -0.0156 -0.3442 8180TIP3 H179163 0.841 1.051 13.281 -1.7783 4.9068 1.4938 8180TIP3 H279164 0.792 0.953 13.386 1.6129 1.1732 -0.1081 8181TIP3 OH279165 1.684 1.266 7.756 -0.5773 0.1437 -0.0486 8181TIP3 H179166 1.682 1.200 7.686 -0.9286 1.4260 -1.3014 8181TIP3 H279167 1.609 1.323 7.736 -0.7613 0.4535 1.4674 8182TIP3 OH279168 11.484 3.757 7.810 -0.1908 0.0978 0.1020 8182TIP3 H179169 11.556 3.790 7.863 0.0679 0.2018 -0.3148 8182TIP3 H279170 11.443 3.690 7.866 0.7525 -0.5764 0.0198 8183TIP3 OH279171 2.888 4.504 9.309 -0.7133 -0.0568 0.3643 8183TIP3 H179172 2.927 4.421 9.285 -1.6086 -1.3160 2.8831 8183TIP3 H279173 2.901 4.560 9.232 3.8950 -1.0291 0.0980 8184TIP3 OH279174 7.216 2.460 11.683 0.4686 0.3196 0.5383 8184TIP3 H179175 7.162 2.525 11.728 1.0046 0.5355 0.8942 8184TIP3 H279176 7.220 2.491 11.592 -1.8342 -0.9223 -0.0490 8185TIP3 OH279177 8.473 9.375 8.524 0.5653 0.5737 0.2016 8185TIP3 H179178 8.538 9.425 8.474 -0.7359 1.0730 -1.0737 8185TIP3 H279179 8.395 9.375 8.468 -0.4526 -0.2417 1.5590 8186TIP3 OH279180 8.206 2.578 10.120 -0.3296 -0.1784 -0.0150 8186TIP3 H179181 8.146 2.559 10.192 -0.6835 1.1409 0.0564 8186TIP3 H279182 8.285 2.610 10.164 -1.2258 2.5411 -0.1950 8187TIP3 OH279183 8.272 10.837 15.243 0.3675 -0.4624 -0.4892 8187TIP3 H179184 8.246 10.783 15.317 0.2547 2.8749 2.1910 8187TIP3 H279185 8.356 10.876 15.270 0.8827 0.0514 -2.6200 8188TIP3 OH279186 8.815 5.600 9.545 -0.1070 -0.5255 -0.1012 8188TIP3 H179187 8.782 5.546 9.474 3.0110 -3.2080 0.2431 8188TIP3 H279188 8.862 5.671 9.502 -1.2576 -0.0308 -0.5955 8189TIP3 OH279189 9.148 11.111 11.116 -0.5565 0.1449 -0.1672 8189TIP3 H179190 9.178 11.035 11.166 -0.3096 0.6794 0.5087 8189TIP3 H279191 9.065 11.136 11.158 -0.9237 -0.0829 -0.7423 8190TIP3 OH279192 3.344 9.200 8.298 0.3635 -0.0957 -0.2743 8190TIP3 H179193 3.363 9.282 8.343 1.8234 2.0725 -4.3321 8190TIP3 H279194 3.249 9.190 8.304 0.2260 1.5285 0.8158 8191TIP3 OH279195 11.242 8.263 11.909 -0.3597 0.0793 0.3339 8191TIP3 H179196 11.301 8.224 11.844 1.0920 -0.4967 1.9012 8191TIP3 H279197 11.212 8.344 11.868 -1.2132 -1.2730 -1.8781 8192TIP3 OH279198 1.464 1.865 7.846 -0.1754 0.0102 -0.1416 8192TIP3 H179199 1.548 1.855 7.802 -0.3024 -2.2769 -0.0072 8192TIP3 H279200 1.477 1.830 7.934 0.0593 4.4887 1.8884 8193TIP3 OH279201 9.819 1.939 10.532 -0.1109 0.3910 -0.0745 8193TIP3 H179202 9.825 1.878 10.459 -1.2836 -0.1191 0.2320 8193TIP3 H279203 9.887 2.004 10.515 -0.3688 0.2827 -1.6234 8194TIP3 OH279204 4.612 8.081 13.627 0.0381 -0.3788 -0.4354 8194TIP3 H179205 4.680 8.134 13.585 -1.7904 3.3364 0.8595 8194TIP3 H279206 4.651 8.054 13.711 1.4583 -2.4586 -1.6601 8195TIP3 OH279207 1.781 0.076 11.370 -0.2425 -0.0307 0.1407 8195TIP3 H179208 1.717 0.120 11.314 0.4670 -0.2199 -0.8560 8195TIP3 H279209 1.833 0.023 11.309 0.3812 -0.4554 1.0224 8196TIP3 OH279210 6.632 3.857 13.393 -0.1986 -0.4759 -0.5962 8196TIP3 H179211 6.707 3.829 13.340 0.4482 2.6849 -1.5468 8196TIP3 H279212 6.556 3.830 13.342 0.3776 -0.1660 -1.6624 8197TIP3 OH279213 6.635 5.090 13.943 -0.6423 -0.1124 0.2994 8197TIP3 H179214 6.674 5.068 13.859 0.8248 0.2727 0.8418 8197TIP3 H279215 6.639 5.007 13.993 0.7415 0.2075 0.7903 8198TIP3 OH279216 7.120 1.639 11.841 0.6388 0.0691 0.6431 8198TIP3 H179217 7.053 1.601 11.784 0.3906 0.3139 0.7684 8198TIP3 H279218 7.189 1.573 11.844 0.9610 0.3186 -0.4790 8199TIP3 OH279219 4.926 10.939 13.057 -0.4349 -0.0951 0.7744 8199TIP3 H179220 4.956 10.859 13.015 1.3388 0.7550 0.3237 8199TIP3 H279221 4.883 10.988 12.988 0.4614 0.2978 0.4786 8200TIP3 OH279222 2.779 7.023 9.118 0.2110 0.2639 -0.4608 8200TIP3 H179223 2.820 6.962 9.180 0.6183 -0.2138 -1.1950 8200TIP3 H279224 2.840 7.029 9.045 0.1199 1.4688 -0.4664 8201TIP3 OH279225 8.416 8.811 15.166 0.1497 0.0071 0.1616 8201TIP3 H179226 8.509 8.794 15.175 0.5791 0.6914 -2.3600 8201TIP3 H279227 8.394 8.865 15.242 1.4138 -1.4285 1.6153 8202TIP3 OH279228 3.897 1.624 14.444 -0.2068 -0.9133 0.2334 8202TIP3 H179229 3.907 1.648 14.352 2.3840 -1.7509 0.2073 8202TIP3 H279230 3.897 1.708 14.491 -1.6634 -0.4762 -0.4868 8203TIP3 OH279231 9.699 3.444 14.913 -0.0080 -0.2484 0.1189 8203TIP3 H179232 9.712 3.468 14.822 1.2660 1.6202 0.7541 8203TIP3 H279233 9.781 3.403 14.940 -0.6919 -1.6448 0.2255 8204TIP3 OH279234 7.491 2.819 13.930 -0.3371 -0.5896 0.4718 8204TIP3 H179235 7.434 2.750 13.965 0.1067 -2.2427 -1.8027 8204TIP3 H279236 7.458 2.834 13.841 1.9533 -0.7050 -0.4619 8205TIP3 OH279237 9.485 3.733 12.641 0.6888 0.0543 0.2631 8205TIP3 H179238 9.426 3.672 12.597 1.6204 0.1367 -1.1785 8205TIP3 H279239 9.441 3.817 12.637 1.0940 0.2194 -1.2857 8206TIP3 OH279240 2.878 11.067 11.041 -0.6947 0.4646 0.1409 8206TIP3 H179241 2.890 11.006 10.969 -3.4598 -0.0050 -0.0149 8206TIP3 H279242 2.924 11.027 11.115 -1.9017 -1.5312 -0.1252 8207TIP3 OH279243 8.957 2.829 10.460 0.4343 -0.2003 0.3550 8207TIP3 H179244 8.874 2.831 10.413 1.2232 1.2173 -1.0541 8207TIP3 H279245 8.948 2.756 10.522 -1.6946 -0.3118 -0.0251 8208TIP3 OH279246 2.711 11.097 9.004 0.7886 -0.0477 0.5188 8208TIP3 H179247 2.671 11.184 9.002 1.0593 0.0811 0.5991 8208TIP3 H279248 2.770 11.100 9.079 0.3649 -0.5012 0.8728 8209TIP3 OH279249 9.073 10.123 6.972 -0.7289 -0.1229 -0.0235 8209TIP3 H179250 9.063 10.088 6.883 -1.4413 -0.6294 0.2440 8209TIP3 H279251 9.075 10.218 6.960 -1.0091 -0.1785 -0.5631 8210TIP3 OH279252 8.510 8.213 11.212 -0.4695 0.0921 0.0064 8210TIP3 H179253 8.425 8.241 11.248 0.3855 0.8184 1.5652 8210TIP3 H279254 8.493 8.201 11.119 -2.4078 -0.2820 0.3567 8211TIP3 OH279255 8.489 2.821 7.617 0.0522 0.2652 -0.3483 8211TIP3 H179256 8.555 2.886 7.593 1.6449 -0.4772 1.7171 8211TIP3 H279257 8.499 2.751 7.552 0.4695 0.6893 -0.7461 8212TIP3 OH279258 2.657 2.138 8.888 -0.0258 0.5035 -0.1930 8212TIP3 H179259 2.689 2.217 8.842 1.1704 1.0044 1.4026 8212TIP3 H279260 2.654 2.163 8.980 -1.1735 -0.8575 0.1769 8213TIP3 OH279261 7.366 1.987 12.158 0.0476 0.0102 0.4235 8213TIP3 H179262 7.340 2.075 12.185 1.8774 0.1115 2.1389 8213TIP3 H279263 7.286 1.935 12.166 -1.0242 1.4416 -0.4457 8214TIP3 OH279264 11.123 10.412 8.589 0.4339 0.6359 -0.5561 8214TIP3 H179265 11.184 10.376 8.525 0.0817 -1.1398 0.0613 8214TIP3 H279266 11.038 10.409 8.544 0.2316 -0.3545 -0.1359 8215TIP3 OH279267 1.597 0.302 10.653 0.0365 -0.3080 0.2076 8215TIP3 H179268 1.648 0.341 10.582 0.0557 0.4705 0.6318 8215TIP3 H279269 1.545 0.233 10.611 2.4512 -2.1070 -0.0125 8216TIP3 OH279270 4.174 4.464 11.526 0.7643 -0.0872 0.0835 8216TIP3 H179271 4.176 4.544 11.579 0.2394 -0.1055 0.1328 8216TIP3 H279272 4.145 4.493 11.440 0.4713 -0.2417 0.1311 8217TIP3 OH279273 11.066 9.594 10.036 0.1710 0.2155 -0.5933 8217TIP3 H179274 11.053 9.617 9.944 -0.1925 3.8415 0.2272 8217TIP3 H279275 10.983 9.616 10.079 0.1770 -1.8371 0.6148 8218TIP3 OH279276 6.577 9.700 14.472 0.1118 -0.0112 0.1424 8218TIP3 H179277 6.621 9.780 14.502 -1.4019 1.2779 -0.9525 8218TIP3 H279278 6.627 9.674 14.395 -0.4014 0.8601 -0.4948 8219TIP3 OH279279 0.920 11.278 10.985 0.0238 0.7513 -0.5314 8219TIP3 H179280 0.842 11.330 11.003 -1.2146 -1.3104 0.3700 8219TIP3 H279281 0.887 11.190 10.970 2.2998 -0.8650 2.7532 8220TIP3 OH279282 3.637 7.609 9.779 0.4744 0.2165 -0.8534 8220TIP3 H179283 3.553 7.567 9.761 -0.5291 1.4333 0.6290 8220TIP3 H279284 3.701 7.558 9.730 -0.6465 -2.8770 0.6501 8221TIP3 OH279285 10.344 10.882 8.689 -0.5499 -0.0203 0.3960 8221TIP3 H179286 10.315 10.794 8.710 -0.6762 -0.1569 -0.3324 8221TIP3 H279287 10.427 10.870 8.644 -0.6877 0.2196 0.0723 8222TIP3 OH279288 5.724 3.405 14.714 0.2739 -0.0707 -0.0567 8222TIP3 H179289 5.798 3.464 14.728 -1.6440 3.4696 -3.1682 8222TIP3 H279290 5.749 3.353 14.638 0.2950 -0.2860 0.0958 8223TIP3 OH279291 2.504 6.717 13.279 -0.1521 -0.0360 0.3456 8223TIP3 H179292 2.519 6.637 13.228 0.8328 0.6336 -0.4435 8223TIP3 H279293 2.541 6.787 13.226 0.2974 0.7783 1.6701 8224TIP3 OH279294 1.261 5.915 13.174 -0.4444 0.7496 0.0824 8224TIP3 H179295 1.232 5.870 13.253 3.8843 0.2783 1.6809 8224TIP3 H279296 1.236 6.006 13.187 0.8673 0.8457 2.5295 8225TIP3 OH279297 3.037 7.991 9.979 0.0038 -0.4209 0.5760 8225TIP3 H179298 2.961 8.046 9.962 -0.4885 -1.4244 -0.5779 8225TIP3 H279299 3.055 8.003 10.072 -1.8362 -0.4910 0.9816 8226TIP3 OH279300 1.562 -0.005 8.872 -0.0207 -0.4136 0.2459 8226TIP3 H179301 1.607 0.066 8.918 2.0658 -1.8354 0.5295 8226TIP3 H279302 1.497 -0.036 8.934 -0.7913 1.0485 0.2110 8227TIP3 OH279303 1.336 6.822 7.744 0.1559 0.5080 -0.8485 8227TIP3 H179304 1.272 6.830 7.673 -0.9744 1.5098 0.2218 8227TIP3 H279305 1.369 6.733 7.737 -3.6783 -1.2286 0.3819 8228TIP3 OH279306 11.027 1.314 15.144 -0.1472 -0.2515 0.0915 8228TIP3 H179307 10.953 1.282 15.195 -0.2136 0.2890 0.3425 8228TIP3 H279308 11.015 1.409 15.141 0.0427 -0.2461 -0.6422 8229TIP3 OH279309 0.485 6.403 10.209 0.0330 0.6059 -0.1864 8229TIP3 H179310 0.559 6.463 10.225 0.0495 0.8486 -1.1165 8229TIP3 H279311 0.421 6.457 10.163 -1.5262 0.9103 2.1785 8230TIP3 OH279312 1.546 10.666 12.576 -0.2674 -0.4901 -0.5525 8230TIP3 H179313 1.524 10.656 12.484 -0.3822 -1.9919 -0.3810 8230TIP3 H279314 1.513 10.753 12.599 0.6787 0.3362 -2.1628 8231TIP3 OH279315 2.312 7.472 14.120 0.1787 -0.3335 0.3632 8231TIP3 H179316 2.311 7.560 14.084 1.0389 -0.4045 0.1391 8231TIP3 H279317 2.381 7.427 14.072 0.7665 -0.6870 1.4995 8232TIP3 OH279318 0.339 4.143 12.202 0.3225 0.0822 0.0395 8232TIP3 H179319 0.406 4.163 12.267 -0.0802 0.1743 0.4331 8232TIP3 H279320 0.269 4.206 12.219 -1.2616 -2.0012 1.7526 8233TIP3 OH279321 0.270 10.407 9.661 0.0012 0.2813 0.3386 8233TIP3 H179322 0.271 10.397 9.756 -0.2771 1.0776 0.4411 8233TIP3 H279323 0.221 10.489 9.647 -1.7846 -0.8797 -0.5756 8234TIP3 OH279324 6.178 9.420 12.970 -0.2572 0.3418 -0.1221 8234TIP3 H179325 6.272 9.406 12.965 0.1518 2.5796 0.1526 8234TIP3 H279326 6.141 9.357 12.909 1.2041 -2.0432 1.3076 8235TIP3 OH279327 6.698 5.992 8.589 0.3051 -0.2516 -0.1887 8235TIP3 H179328 6.644 5.931 8.538 1.0257 0.0497 -1.3515 8235TIP3 H279329 6.744 6.044 8.523 0.1667 1.1577 0.7751 8236TIP3 OH279330 9.574 10.635 11.624 0.5574 -0.6026 0.2351 8236TIP3 H179331 9.646 10.645 11.687 0.4309 -1.1838 0.4869 8236TIP3 H279332 9.537 10.549 11.645 1.1413 -1.2534 -1.2870 8237TIP3 OH279333 3.623 6.918 14.092 0.2485 0.1544 -0.0025 8237TIP3 H179334 3.694 6.965 14.050 2.7946 -0.8968 2.7617 8237TIP3 H279335 3.604 6.968 14.171 -0.8799 -0.5283 0.1898 8238TIP3 OH279336 1.221 3.347 8.078 -0.1401 -0.6304 -0.2948 8238TIP3 H179337 1.145 3.290 8.073 -0.1168 -0.5992 -1.3326 8238TIP3 H279338 1.291 3.293 8.115 -0.7405 -0.5555 1.0092 8239TIP3 OH279339 4.703 6.524 12.832 0.4070 0.3428 0.3109 8239TIP3 H179340 4.648 6.590 12.791 0.6491 0.1928 -0.2621 8239TIP3 H279341 4.647 6.447 12.840 0.8093 -0.1351 -1.1960 8240TIP3 OH279342 0.867 0.304 12.022 0.0682 -0.1320 0.7528 8240TIP3 H179343 0.784 0.259 12.038 -0.0654 0.2357 1.0996 8240TIP3 H279344 0.868 0.319 11.928 -1.1917 1.6403 0.9739 8241TIP3 OH279345 0.202 6.652 7.862 0.4653 -0.6383 -0.4083 8241TIP3 H179346 0.149 6.575 7.883 -1.8616 1.1022 0.5962 8241TIP3 H279347 0.193 6.662 7.768 0.4112 -1.3187 -0.4856 8242TIP3 OH279348 6.930 10.296 11.878 0.5205 -0.4657 -0.4442 8242TIP3 H179349 7.022 10.319 11.891 0.1811 0.3038 0.7610 8242TIP3 H279350 6.888 10.316 11.962 -0.6413 -1.3557 -0.7922 8243TIP3 OH279351 3.424 8.917 14.097 -0.3967 0.7954 0.0013 8243TIP3 H179352 3.399 8.856 14.027 2.1361 1.3648 -1.4973 8243TIP3 H279353 3.356 8.985 14.095 -0.8608 0.3120 -1.2662 8244TIP3 OH279354 0.916 2.431 9.895 -0.2923 -0.1968 -0.0845 8244TIP3 H179355 0.898 2.344 9.931 -2.4580 -1.1593 -3.0941 8244TIP3 H279356 0.953 2.414 9.809 1.6974 1.9631 0.2330 8245TIP3 OH279357 6.936 1.539 8.488 -0.3413 -0.4341 -0.4892 8245TIP3 H179358 6.899 1.453 8.466 -1.2706 -0.5164 1.1955 8245TIP3 H279359 6.929 1.544 8.583 4.5096 -0.6335 0.1225 8246TIP3 OH279360 9.003 9.830 12.877 0.4150 -0.7488 0.1993 8246TIP3 H179361 8.957 9.823 12.961 -0.0098 -1.4439 -0.0799 8246TIP3 H279362 8.954 9.897 12.829 1.6530 0.8778 1.1123 8247TIP3 OH279363 7.052 0.181 8.805 -0.0496 -0.0506 -0.1406 8247TIP3 H179364 7.079 0.272 8.794 -0.3837 -0.2166 -3.4253 8247TIP3 H279365 7.034 0.150 8.716 -2.9243 -2.4312 1.0599 8248TIP3 OH279366 0.233 6.295 8.051 0.0298 -0.0022 -0.2441 8248TIP3 H179367 0.232 6.261 8.140 1.2015 0.7645 0.0736 8248TIP3 H279368 0.151 6.344 8.043 -0.3786 -0.5930 0.1877 8249TIP3 OH279369 4.496 0.281 11.464 -0.1106 -0.3024 0.0743 8249TIP3 H179370 4.546 0.294 11.384 1.2675 0.1467 0.9739 8249TIP3 H279371 4.408 0.314 11.443 0.7135 1.5044 -0.6843 8250TIP3 OH279372 6.482 5.722 9.941 0.2886 -0.5940 -0.1868 8250TIP3 H179373 6.399 5.753 9.904 0.4261 0.5896 0.4475 8250TIP3 H279374 6.544 5.793 9.923 1.0889 -1.3330 -0.3779 8251TIP3 OH279375 1.275 10.814 12.619 0.2151 -0.1138 0.2318 8251TIP3 H179376 1.281 10.786 12.710 -0.6241 -0.9744 0.0465 8251TIP3 H279377 1.342 10.880 12.609 0.2953 0.0104 1.4866 8252TIP3 OH279378 0.000 11.004 10.676 0.2638 -0.3295 0.3842 8252TIP3 H179379 0.088 11.043 10.670 -0.1374 0.3973 -1.4160 8252TIP3 H279380 -0.002 10.964 10.762 1.9280 0.7246 0.9715 8253TIP3 OH279381 7.007 9.597 14.368 -0.3969 0.4418 0.1976 8253TIP3 H179382 7.062 9.640 14.302 -0.2831 -0.4624 -0.3072 8253TIP3 H279383 6.966 9.670 14.415 0.9515 1.1207 0.3534 8254TIP3 OH279384 4.726 8.815 10.222 0.1777 0.6905 0.4272 8254TIP3 H179385 4.649 8.763 10.245 0.0559 2.0140 3.5374 8254TIP3 H279386 4.693 8.882 10.163 -0.3022 -0.7799 -1.0335 8255TIP3 OH279387 1.963 8.538 10.573 0.0053 0.0934 0.2510 8255TIP3 H179388 2.046 8.494 10.595 0.3845 0.4447 -0.4363 8255TIP3 H279389 1.989 8.611 10.517 -0.8600 -0.4125 -0.8526 8256TIP3 OH279390 7.512 8.572 11.267 -0.8457 0.1979 0.1354 8256TIP3 H179391 7.585 8.595 11.325 -1.8697 -1.2913 2.1390 8256TIP3 H279392 7.447 8.641 11.281 -0.8350 0.1799 0.2709 8257TIP3 OH279393 8.598 9.847 10.785 0.0408 0.5590 0.1069 8257TIP3 H179394 8.666 9.794 10.743 0.2493 0.9842 -0.0925 8257TIP3 H279395 8.625 9.937 10.770 -0.6319 0.7313 -0.0793 8258TIP3 OH279396 9.593 9.836 13.775 -0.0957 0.0601 -0.2659 8258TIP3 H179397 9.583 9.776 13.848 0.8871 -0.4810 -0.5582 8258TIP3 H279398 9.674 9.884 13.794 0.5015 -0.5069 -1.2700 8259TIP3 OH279399 9.696 8.562 8.596 -0.2948 -0.3262 0.1634 8259TIP3 H179400 9.681 8.585 8.505 1.1762 1.3601 0.2990 8259TIP3 H279401 9.685 8.467 8.599 1.2632 -0.6554 -2.1308 8260TIP3 OH279402 6.808 4.342 9.677 -0.4146 0.1421 -0.0618 8260TIP3 H179403 6.757 4.372 9.602 0.1968 0.3598 -0.3904 8260TIP3 H279404 6.759 4.376 9.753 -0.1813 1.2861 -0.4058 8261TIP3 OH279405 11.175 3.122 9.069 -0.0030 -0.1713 0.1140 8261TIP3 H179406 11.098 3.178 9.061 -0.0724 -0.1723 0.6919 8261TIP3 H279407 11.142 3.034 9.054 0.1827 -0.0314 -1.2105 8262TIP3 OH279408 9.754 11.325 8.710 -0.2681 -0.3845 0.5422 8262TIP3 H179409 9.804 11.270 8.649 1.7241 1.4990 0.3398 8262TIP3 H279410 9.710 11.389 8.654 -0.8468 -0.4516 0.9134 8263TIP3 OH279411 2.298 9.277 14.547 0.0497 0.8509 -0.3958 8263TIP3 H179412 2.326 9.348 14.489 -1.6341 1.6731 -0.2769 8263TIP3 H279413 2.326 9.305 14.635 0.2927 0.8765 -0.4820 8264TIP3 OH279414 1.829 11.604 12.012 -0.2029 0.1445 -0.3020 8264TIP3 H179415 1.808 11.584 11.921 0.0774 -2.0143 0.0525 8264TIP3 H279416 1.823 11.520 12.057 1.0045 0.9135 1.4161 8265TIP3 OH279417 10.669 11.474 7.657 -0.4813 0.3743 0.6716 8265TIP3 H179418 10.616 11.438 7.587 1.3822 2.9871 -2.4099 8265TIP3 H279419 10.606 11.507 7.721 -2.2919 -1.5819 0.0148 8266TIP3 OH279420 0.993 6.072 10.688 0.0288 0.2780 -0.0403 8266TIP3 H179421 1.069 6.126 10.710 0.6371 -0.7097 0.3568 8266TIP3 H279422 0.922 6.135 10.674 1.4917 1.4452 -3.1230 8267TIP3 OH279423 3.309 8.422 13.887 0.0468 -0.1360 -0.0194 8267TIP3 H179424 3.268 8.371 13.817 -1.8686 -0.1853 1.0663 8267TIP3 H279425 3.402 8.425 13.864 -0.2007 -1.9222 -1.4472 8268TIP3 OH279426 0.586 1.920 11.893 0.1073 0.0570 -0.0915 8268TIP3 H179427 0.661 1.927 11.833 0.2564 -1.6847 -0.1618 8268TIP3 H279428 0.522 1.981 11.858 1.3300 1.2644 -0.2805 8269TIP3 OH279429 0.692 1.838 7.978 -0.0540 0.1035 -0.5200 8269TIP3 H179430 0.657 1.839 7.889 -0.8572 -0.1948 -0.2161 8269TIP3 H279431 0.712 1.746 7.994 -1.0929 -0.0469 0.0400 8270TIP3 OH279432 1.344 2.809 9.599 0.6297 -0.3264 0.4415 8270TIP3 H179433 1.367 2.804 9.506 1.2946 -0.4784 0.6089 8270TIP3 H279434 1.325 2.902 9.614 0.6691 -0.2771 0.1887 8271TIP3 OH279435 2.294 3.571 10.165 -0.0551 0.1429 -0.0238 8271TIP3 H179436 2.218 3.593 10.112 0.0933 0.1643 -0.2279 8271TIP3 H279437 2.307 3.647 10.222 0.2138 0.4193 -0.4483 8272TIP3 OH279438 8.443 5.708 13.084 0.3897 0.1319 0.3173 8272TIP3 H179439 8.529 5.669 13.069 0.1106 -0.0740 -0.8264 8272TIP3 H279440 8.420 5.750 13.000 -0.9127 -0.3848 0.3887 8273TIP3 OH279441 7.661 6.849 14.030 0.3240 -0.9013 0.2453 8273TIP3 H179442 7.620 6.852 14.116 0.8137 -5.9316 0.9268 8273TIP3 H279443 7.735 6.789 14.040 1.5733 -0.1953 -3.2847 8274TIP3 OH279444 7.612 7.237 8.874 -0.0449 -0.7787 0.2344 8274TIP3 H179445 7.591 7.176 8.945 1.3655 0.2148 1.5721 8274TIP3 H279446 7.552 7.310 8.887 0.4169 -0.4596 0.6181 8275TIP3 OH279447 4.571 1.098 10.100 0.0903 0.3323 -0.2814 8275TIP3 H179448 4.562 1.100 10.196 -0.2104 0.3336 -0.3084 8275TIP3 H279449 4.660 1.130 10.084 1.0661 -1.9850 0.1312 8276TIP3 OH279450 4.963 0.163 10.335 0.3378 0.2392 0.4795 8276TIP3 H179451 5.005 0.101 10.276 -1.8345 -0.3552 -0.5317 8276TIP3 H279452 4.982 0.249 10.298 1.5383 0.0622 0.6590 8277TIP3 OH279453 10.801 0.947 9.467 0.7056 0.0396 0.5404 8277TIP3 H179454 10.879 0.992 9.433 1.1149 -0.4358 0.8298 8277TIP3 H279455 10.804 0.963 9.561 0.0843 0.5708 0.4763 8278TIP3 OH279456 9.985 4.693 13.507 -0.1157 0.9219 0.2321 8278TIP3 H179457 9.908 4.738 13.471 1.5576 3.4789 -0.4658 8278TIP3 H279458 10.008 4.744 13.585 -0.7096 -1.5023 2.0752 8279TIP3 OH279459 1.398 8.942 11.522 0.6235 -0.4277 0.0179 8279TIP3 H179460 1.433 8.999 11.454 0.9326 2.3740 2.3513 8279TIP3 H279461 1.303 8.947 11.511 0.6758 -1.1022 -0.9660 8280TIP3 OH279462 0.312 4.826 8.762 0.0738 -0.0173 0.8916 8280TIP3 H179463 0.389 4.834 8.707 -0.2406 -1.0290 0.2763 8280TIP3 H279464 0.341 4.772 8.836 0.0325 -0.1258 0.8276 8281TIP3 OH279465 7.971 3.866 13.844 -0.5201 0.4579 -0.6431 8281TIP3 H179466 8.065 3.864 13.824 -0.0168 -2.2525 1.4486 8281TIP3 H279467 7.930 3.822 13.770 0.2381 -0.9094 -0.2947 8282TIP3 OH279468 10.881 2.070 13.677 -0.4544 0.4030 0.1035 8282TIP3 H179469 10.841 2.056 13.591 2.0853 -1.0272 -0.9629 8282TIP3 H279470 10.834 2.011 13.736 -1.9047 1.0337 -0.3848 8283TIP3 OH279471 4.292 2.309 9.067 -0.4170 0.5141 0.2504 8283TIP3 H179472 4.341 2.243 9.019 -0.5548 -0.3803 1.3049 8283TIP3 H279473 4.354 2.343 9.132 -1.2277 -0.8599 1.8168 8284TIP3 OH279474 11.068 0.901 7.208 0.2230 0.6791 0.1238 8284TIP3 H179475 11.068 0.806 7.216 2.3589 0.6256 0.1110 8284TIP3 H279476 11.140 0.930 7.264 1.0180 2.0778 -1.5268 8285TIP3 OH279477 10.934 4.483 9.917 0.3484 0.3506 0.2955 8285TIP3 H179478 10.965 4.417 9.979 -0.6192 1.5680 2.1863 8285TIP3 H279479 10.848 4.451 9.888 -1.4497 1.8970 3.3542 8286TIP3 OH279480 9.165 1.902 8.615 -0.3469 -0.0031 0.3716 8286TIP3 H179481 9.188 1.825 8.667 0.1423 -0.2315 -0.1741 8286TIP3 H279482 9.248 1.945 8.597 -0.6362 0.8297 0.9160 8287TIP3 OH279483 7.419 0.025 9.984 0.2828 0.0953 -0.0489 8287TIP3 H179484 7.325 0.030 9.970 0.2918 -0.6383 -0.4785 8287TIP3 H279485 7.454 0.104 9.944 -0.2038 0.6929 0.6933 8288TIP3 OH279486 9.381 9.430 10.928 -0.2887 -0.4996 -0.1500 8288TIP3 H179487 9.451 9.480 10.886 0.3038 1.0419 2.4564 8288TIP3 H279488 9.356 9.364 10.863 2.1203 0.2379 -1.9593 8289TIP3 OH279489 9.969 10.391 8.100 -0.5080 0.5829 -0.3177 8289TIP3 H179490 9.949 10.484 8.099 3.0311 1.5138 -0.4789 8289TIP3 H279491 9.943 10.361 8.187 1.8645 2.7886 1.3058 8290TIP3 OH279492 5.356 8.248 8.904 0.4124 -0.3203 0.5228 8290TIP3 H179493 5.340 8.282 8.992 1.2439 -2.1807 1.4668 8290TIP3 H279494 5.448 8.219 8.906 0.9865 1.1560 -1.5305 8291TIP3 OH279495 7.041 9.445 8.842 -0.2367 0.0113 0.6248 8291TIP3 H179496 7.003 9.357 8.834 -0.5800 0.1474 0.7415 8291TIP3 H279497 7.015 9.475 8.929 -2.7529 1.4328 -0.4860 8292TIP3 OH279498 8.082 9.171 14.433 1.1097 -0.4021 0.7530 8292TIP3 H179499 8.061 9.100 14.493 -0.4838 0.0671 0.7819 8292TIP3 H279500 8.131 9.234 14.485 0.0159 -0.1478 1.4996 8293TIP3 OH279501 0.628 4.637 10.220 0.7869 0.1162 0.1288 8293TIP3 H179502 0.697 4.617 10.282 0.6759 0.8628 0.5008 8293TIP3 H279503 0.637 4.731 10.202 2.3690 -0.4708 -2.8572 8294TIP3 OH279504 9.433 10.455 13.014 0.1308 -0.3152 0.1466 8294TIP3 H179505 9.449 10.364 13.039 0.6460 -0.1137 0.5694 8294TIP3 H279506 9.507 10.477 12.956 -0.2493 -0.3108 -0.3447 8295TIP3 OH279507 11.135 10.330 12.071 -0.6940 0.0206 -0.5912 8295TIP3 H179508 11.110 10.417 12.040 -1.8933 0.2638 0.9383 8295TIP3 H279509 11.112 10.330 12.164 -0.9176 -1.9982 -0.5972 8296TIP3 OH279510 3.695 1.114 11.914 -0.1648 -1.1754 0.6402 8296TIP3 H179511 3.727 1.024 11.907 -3.0283 -2.2555 0.4897 8296TIP3 H279512 3.745 1.162 11.848 1.9185 -2.4362 1.1992 8297TIP3 OH279513 7.086 4.795 13.084 0.6826 -0.2728 0.0087 8297TIP3 H179514 7.146 4.754 13.146 -0.7679 -1.2268 0.8315 8297TIP3 H279515 7.116 4.765 12.998 0.8654 -1.4390 0.4616 8298TIP3 OH279516 1.161 11.257 10.357 0.6705 -0.2206 0.3618 8298TIP3 H179517 1.255 11.263 10.372 0.5695 -1.3294 1.6846 8298TIP3 H279518 1.142 11.163 10.363 -0.2619 -0.2215 -1.7188 8299TIP3 OH279519 11.314 0.519 12.894 0.1989 0.0874 -0.0472 8299TIP3 H179520 11.341 0.584 12.829 0.1395 0.7228 0.5531 8299TIP3 H279521 11.239 0.474 12.853 -0.9684 1.6707 0.2637 8300TIP3 OH279522 5.125 8.609 13.498 -0.0528 -0.5734 0.1428 8300TIP3 H179523 5.106 8.517 13.482 -1.6426 -0.4252 1.0128 8300TIP3 H279524 5.186 8.634 13.429 -0.7820 -1.8900 -1.0033 8301TIP3 OH279525 1.012 9.821 14.794 0.2272 0.3286 0.2798 8301TIP3 H179526 0.923 9.853 14.775 -0.4994 -1.3585 0.6430 8301TIP3 H279527 1.027 9.844 14.886 0.1862 0.6303 0.2131 8302TIP3 OH279528 1.111 9.239 8.331 0.3797 -0.0942 0.2492 8302TIP3 H179529 1.163 9.225 8.410 -0.5775 0.2189 0.9526 8302TIP3 H279530 1.076 9.327 8.340 -2.1623 -1.0765 0.9643 8303TIP3 OH279531 4.407 8.151 9.711 -0.2813 0.3624 -0.0158 8303TIP3 H179532 4.367 8.238 9.705 1.5835 1.1901 -2.1405 8303TIP3 H279533 4.452 8.140 9.627 1.7775 -1.5224 1.2252 8304TIP3 OH279534 2.264 1.467 11.434 0.1432 0.1972 -0.3511 8304TIP3 H179535 2.354 1.438 11.450 -0.4545 -1.0006 1.1676 8304TIP3 H279536 2.231 1.407 11.368 -0.0182 -0.4435 0.2908 8305TIP3 OH279537 7.343 2.429 10.307 0.2776 0.2761 0.0415 8305TIP3 H179538 7.385 2.388 10.382 0.9668 -0.1534 -0.5653 8305TIP3 H279539 7.294 2.358 10.265 1.5178 0.0130 -1.0445 8306TIP3 OH279540 9.939 3.309 13.387 -0.0780 -0.2686 -0.4216 8306TIP3 H179541 9.889 3.232 13.415 -0.3777 0.0996 0.0678 8306TIP3 H279542 9.985 3.280 13.309 -0.2681 -0.9197 -0.2990 8307TIP3 OH279543 2.864 11.385 9.868 0.1410 -0.0676 -0.0246 8307TIP3 H179544 2.808 11.435 9.809 -1.1527 1.1076 2.0787 8307TIP3 H279545 2.953 11.402 9.837 -0.3048 2.9430 0.1019 8308TIP3 OH279546 7.998 8.643 8.061 -0.3148 0.2128 0.4487 8308TIP3 H179547 7.986 8.717 8.001 -2.1815 0.0252 0.5307 8308TIP3 H279548 8.092 8.623 8.056 -0.3991 0.1221 -2.5070 8309TIP3 OH279549 2.553 7.331 7.621 -0.1687 0.7221 0.2509 8309TIP3 H179550 2.586 7.370 7.540 -0.9629 0.1899 -0.3296 8309TIP3 H279551 2.558 7.403 7.685 0.5311 1.1214 -0.2329 8310TIP3 OH279552 4.805 4.528 9.548 0.3674 0.7692 -0.2207 8310TIP3 H179553 4.738 4.595 9.559 -1.6661 -0.9478 -1.3815 8310TIP3 H279554 4.887 4.577 9.539 -0.7277 2.9626 0.9905 8311TIP3 OH279555 2.373 10.357 14.112 -0.4245 0.7976 -0.7126 8311TIP3 H179556 2.380 10.451 14.131 -1.6650 0.6976 0.3454 8311TIP3 H279557 2.329 10.320 14.188 -0.3660 -0.5828 -1.3233 8312TIP3 OH279558 11.401 0.247 8.184 0.1661 0.9750 0.2521 8312TIP3 H179559 11.364 0.161 8.164 -3.0629 2.2663 0.1397 8312TIP3 H279560 11.390 0.256 8.279 2.1818 0.6271 0.5742 8313TIP3 OH279561 8.568 5.623 9.686 -0.5680 -0.7007 -0.2145 8313TIP3 H179562 8.558 5.706 9.732 -1.4534 -1.3672 0.8486 8313TIP3 H279563 8.661 5.617 9.665 -0.7166 1.2686 -1.7311 8314TIP3 OH279564 9.180 10.220 12.033 0.1439 -0.4355 -0.1970 8314TIP3 H179565 9.209 10.191 11.947 -2.2792 0.0142 -1.2287 8314TIP3 H279566 9.226 10.302 12.047 1.6026 -1.1761 -0.4029 8315TIP3 OH279567 7.032 2.430 9.125 0.2204 0.2756 0.0967 8315TIP3 H179568 6.962 2.495 9.122 -0.1336 -0.0198 1.5212 8315TIP3 H279569 7.020 2.384 9.208 1.3581 -0.6209 -0.2015 8316TIP3 OH279570 7.052 2.057 11.662 0.2997 0.2101 -0.0108 8316TIP3 H179571 7.039 2.141 11.707 -2.6124 -1.2374 2.1615 8316TIP3 H279572 7.051 1.992 11.731 0.6108 -1.7941 -1.7985 8317TIP3 OH279573 6.593 1.363 8.707 0.1745 -0.3939 -0.0418 8317TIP3 H179574 6.656 1.350 8.636 0.8526 0.0297 0.4723 8317TIP3 H279575 6.549 1.278 8.715 -0.7734 -0.1030 -1.7592 8318TIP3 OH279576 11.272 3.421 9.133 -0.3546 0.1531 -0.0617 8318TIP3 H179577 11.180 3.413 9.108 0.1496 -1.4328 -1.6825 8318TIP3 H279578 11.295 3.335 9.167 0.7572 0.2358 -0.5689 8319TIP3 OH279579 1.840 0.146 14.131 -0.4228 0.2410 -0.3973 8319TIP3 H179580 1.847 0.117 14.040 1.9613 -3.7777 0.8277 8319TIP3 H279581 1.759 0.106 14.162 -0.3251 0.1250 -0.2929 8320TIP3 OH279582 2.678 10.235 10.956 0.5673 0.6009 0.2842 8320TIP3 H179583 2.637 10.318 10.933 -0.3760 -0.2088 -1.1807 8320TIP3 H279584 2.716 10.249 11.042 -1.0918 2.0230 0.8335 8321TIP3 OH279585 10.561 6.447 11.133 0.1137 -0.5412 0.2830 8321TIP3 H179586 10.588 6.421 11.045 0.5482 -0.5138 0.4038 8321TIP3 H279587 10.644 6.464 11.179 -0.1624 1.5977 0.0467 8322TIP3 OH279588 4.114 10.823 12.179 -0.3779 -0.0243 -0.0945 8322TIP3 H179589 4.072 10.766 12.243 -0.3446 1.4897 1.3714 8322TIP3 H279590 4.086 10.911 12.204 1.5101 0.8175 -0.7216 8323TIP3 OH279591 1.988 1.602 9.284 0.4051 -0.2076 -0.6006 8323TIP3 H179592 1.973 1.655 9.362 2.4539 -1.6354 0.8689 8323TIP3 H279593 2.051 1.652 9.233 1.6605 -0.7610 0.3553 8324TIP3 OH279594 9.310 4.401 10.318 0.5597 -0.1272 -0.5526 8324TIP3 H179595 9.262 4.432 10.241 0.0581 1.8164 0.4779 8324TIP3 H279596 9.275 4.314 10.335 -2.1640 0.9166 -0.2779 8325TIP3 OH279597 2.806 9.330 12.828 0.0699 0.2821 -0.1899 8325TIP3 H179598 2.726 9.322 12.776 -0.4190 -1.8271 0.7752 8325TIP3 H279599 2.779 9.375 12.908 0.1177 0.6066 -0.3535 8326TIP3 OH279600 10.427 4.838 10.885 0.4983 -0.4614 0.4330 8326TIP3 H179601 10.462 4.799 10.805 0.3007 -1.6057 0.8752 8326TIP3 H279602 10.485 4.806 10.954 0.3975 0.1435 0.7974 8327TIP3 OH279603 4.779 5.172 9.703 0.1016 -0.2205 0.0658 8327TIP3 H179604 4.814 5.250 9.661 -2.9137 0.6122 -1.1462 8327TIP3 H279605 4.795 5.101 9.641 0.0279 0.0557 -0.2682 8328TIP3 OH279606 9.239 4.102 11.250 -0.0071 -0.6996 0.2853 8328TIP3 H179607 9.216 4.041 11.320 -1.8062 0.3516 0.6722 8328TIP3 H279608 9.249 4.186 11.293 0.1234 -0.2752 -0.5581 8329TIP3 OH279609 2.522 5.976 10.165 -0.2018 -0.0551 0.1978 8329TIP3 H179610 2.504 5.885 10.190 -0.8271 -0.1789 -0.6506 8329TIP3 H279611 2.610 5.972 10.126 -0.8941 -0.6361 -1.3931 8330TIP3 OH279612 11.487 4.804 9.505 -0.0668 0.4861 0.2456 8330TIP3 H179613 11.492 4.894 9.473 -1.2455 1.2455 2.0769 8330TIP3 H279614 11.509 4.809 9.598 -1.9056 -0.7983 0.8236 8331TIP3 OH279615 7.020 2.629 12.813 0.1554 -0.0506 0.1224 8331TIP3 H179616 7.039 2.561 12.879 -0.6000 0.3758 0.7991 8331TIP3 H279617 7.057 2.709 12.851 -0.9679 0.3498 0.4083 8332TIP3 OH279618 10.518 3.220 8.194 -0.5772 -0.1252 1.1682 8332TIP3 H179619 10.486 3.307 8.216 -0.8277 -0.2553 1.3309 8332TIP3 H279620 10.466 3.161 8.249 0.6164 -0.2750 2.1903 8333TIP3 OH279621 6.303 9.272 10.855 0.1879 0.3866 -0.2436 8333TIP3 H179622 6.309 9.366 10.873 0.9103 0.3108 -0.0489 8333TIP3 H279623 6.325 9.231 10.939 -4.1320 -0.0088 0.9130 8334TIP3 OH279624 5.685 3.419 13.234 0.3597 -0.0003 0.8601 8334TIP3 H179625 5.691 3.326 13.254 1.2931 -0.0504 0.4078 8334TIP3 H279626 5.608 3.427 13.177 0.1285 -0.4529 1.1096 8335TIP3 OH279627 7.113 0.080 14.438 0.3728 0.0870 -0.0592 8335TIP3 H179628 7.037 0.064 14.494 -0.3240 -3.1735 -1.7403 8335TIP3 H279629 7.077 0.115 14.357 0.3407 -2.6997 -1.3726 8336TIP3 OH279630 1.406 9.152 10.698 0.3358 -0.6602 0.6811 8336TIP3 H179631 1.433 9.093 10.627 -1.1206 -2.1096 1.2676 8336TIP3 H279632 1.344 9.212 10.656 -0.1366 -1.1973 0.5917 8337TIP3 OH279633 10.599 2.268 8.261 0.2501 -0.9671 -0.1713 8337TIP3 H179634 10.681 2.306 8.231 1.2976 -2.9081 0.1324 8337TIP3 H279635 10.549 2.343 8.294 0.6637 0.6623 -2.9855 8338TIP3 OH279636 9.170 8.235 14.735 0.2748 0.7008 -0.3385 8338TIP3 H179637 9.223 8.206 14.809 -1.6987 0.7471 1.1679 8338TIP3 H279638 9.153 8.155 14.685 -0.6404 0.1354 0.8198 8339TIP3 OH279639 7.449 2.005 12.620 0.3538 0.0384 0.1835 8339TIP3 H179640 7.405 2.078 12.577 -0.7499 -0.4013 0.5347 8339TIP3 H279641 7.379 1.942 12.637 0.9273 -0.2222 1.7478 8340TIP3 OH279642 8.603 2.131 12.982 -0.2313 0.2958 -0.0355 8340TIP3 H179643 8.673 2.133 12.917 0.1654 0.0589 0.3726 8340TIP3 H279644 8.526 2.166 12.937 -0.0934 -0.3442 -0.7711 8341TIP3 OH279645 7.475 3.102 11.812 -0.8210 0.0481 0.6221 8341TIP3 H179646 7.548 3.155 11.781 -0.9218 -0.8086 -1.2162 8341TIP3 H279647 7.443 3.147 11.890 0.6736 1.2827 0.5512 8342TIP3 OH279648 7.785 8.152 10.373 0.0774 0.8281 -0.2972 8342TIP3 H179649 7.791 8.168 10.467 0.9260 0.1838 -0.2303 8342TIP3 H279650 7.798 8.239 10.334 -0.2449 1.0927 0.1704 8343TIP3 OH279651 3.707 0.050 11.731 -0.0003 0.1217 -0.1754 8343TIP3 H179652 3.622 0.059 11.775 -0.2271 0.1093 -0.6076 8343TIP3 H279653 3.686 0.014 11.645 0.2598 1.6743 -0.9427 8344TIP3 OH279654 9.607 11.037 11.619 0.3505 0.5077 0.2858 8344TIP3 H179655 9.569 10.977 11.555 0.8346 -1.6398 1.8792 8344TIP3 H279656 9.662 11.096 11.567 -0.7585 0.0904 -1.4364 8345TIP3 OH279657 0.275 1.867 13.761 -0.0578 -0.2947 -0.5700 8345TIP3 H179658 0.313 1.925 13.696 2.6749 -1.3566 -0.0532 8345TIP3 H279659 0.285 1.779 13.724 -2.8490 -0.6287 -0.7433 8346TIP3 OH279660 5.895 3.026 12.399 -0.1098 -0.1501 0.8498 8346TIP3 H179661 5.855 3.064 12.478 0.9295 1.9614 0.4277 8346TIP3 H279662 5.989 3.039 12.412 0.0902 -0.0442 -0.6278 8347TIP3 OH279663 11.522 0.710 9.555 0.4393 0.2335 0.2259 8347TIP3 H179664 11.542 0.710 9.649 -0.1444 2.1411 0.3800 8347TIP3 H279665 11.497 0.800 9.536 0.9574 -0.0280 -1.8708 8348TIP3 OH279666 11.375 9.391 7.351 -0.7204 0.4921 -0.4620 8348TIP3 H179667 11.433 9.462 7.325 -0.8640 1.0300 0.6299 8348TIP3 H279668 11.364 9.402 7.446 0.5334 -1.9260 0.0557 8349TIP3 OH279669 0.533 8.632 10.071 -0.0267 -0.8050 0.1310 8349TIP3 H179670 0.453 8.657 10.026 -0.3921 -2.7416 -0.3770 8349TIP3 H279671 0.582 8.714 10.080 -2.5091 0.6392 1.4720 8350TIP3 OH279672 9.019 0.486 12.881 -0.2889 -0.2734 -0.3938 8350TIP3 H179673 8.957 0.414 12.892 -0.6277 0.0266 -0.3363 8350TIP3 H279674 9.077 0.479 12.957 -1.8300 0.9988 0.9933 8351TIP3 OH279675 3.273 3.406 13.778 0.0766 0.6071 0.0840 8351TIP3 H179676 3.180 3.407 13.756 0.2898 -2.1677 -1.3740 8351TIP3 H279677 3.277 3.355 13.859 0.4325 -0.5506 -0.6521 8352TIP3 OH279678 10.835 2.622 13.408 0.2639 0.3581 0.2506 8352TIP3 H179679 10.903 2.635 13.342 -0.2869 -0.2454 -0.4445 8352TIP3 H279680 10.821 2.709 13.445 2.2771 0.3116 1.2920 8353TIP3 OH279681 7.199 4.642 8.451 0.0615 0.7409 0.2113 8353TIP3 H179682 7.272 4.581 8.457 -0.0579 0.6175 0.4450 8353TIP3 H279683 7.199 4.687 8.536 -1.0677 -0.3283 0.8083 8354TIP3 OH279684 2.686 6.902 13.131 -0.2250 0.3104 -0.2595 8354TIP3 H179685 2.702 6.968 13.064 -2.0107 2.1386 0.9997 8354TIP3 H279686 2.718 6.820 13.092 0.5959 1.6126 -2.5181 8355TIP3 OH279687 7.338 1.117 10.960 0.1876 -0.8598 0.5808 8355TIP3 H179688 7.292 1.073 11.031 -0.7599 1.9675 1.8858 8355TIP3 H279689 7.418 1.152 11.001 0.1846 -0.1354 -0.0025 8356TIP3 OH279690 7.648 11.043 11.548 0.6415 0.1824 0.0182 8356TIP3 H179691 7.636 11.137 11.540 0.1107 0.0459 -1.0592 8356TIP3 H279692 7.606 11.019 11.630 -1.0506 0.6111 -0.6766 8357TIP3 OH279693 4.027 11.556 12.230 -0.1268 1.1477 0.1621 8357TIP3 H179694 3.987 11.640 12.206 1.3491 1.3753 -1.7074 8357TIP3 H279695 4.027 11.506 12.149 -1.3319 -0.8788 1.3274 8358TIP3 OH279696 9.427 10.218 9.382 -0.0480 -0.1482 -0.2514 8358TIP3 H179697 9.406 10.252 9.296 0.1995 -1.1967 -0.7392 8358TIP3 H279698 9.503 10.270 9.410 1.2555 -1.2370 -1.6095 8359TIP3 OH279699 3.311 9.340 12.113 0.2571 -0.4774 0.0992 8359TIP3 H179700 3.373 9.357 12.042 0.8814 1.9138 1.1017 8359TIP3 H279701 3.366 9.321 12.189 -0.2889 -0.1429 0.5867 8360TIP3 OH279702 10.200 11.345 8.276 -0.0187 -0.0229 -0.1248 8360TIP3 H179703 10.105 11.342 8.284 0.1333 -0.2473 2.4250 8360TIP3 H279704 10.222 11.437 8.283 -0.0320 0.0346 -0.7703 8361TIP3 OH279705 4.114 5.834 7.919 0.1085 0.8854 0.2093 8361TIP3 H179706 4.059 5.869 7.848 0.7288 -1.2462 -1.4603 8361TIP3 H279707 4.101 5.739 7.913 1.3889 0.5575 1.9937 8362TIP3 OH279708 11.140 2.684 10.730 -0.0092 -0.1435 0.3791 8362TIP3 H179709 11.176 2.733 10.656 -0.5554 1.5686 1.1731 8362TIP3 H279710 11.216 2.643 10.771 0.4264 -0.2797 -0.5429 8363TIP3 OH279711 11.061 2.407 7.492 -0.3753 -0.2722 0.4956 8363TIP3 H179712 11.038 2.491 7.531 3.1086 -0.1267 2.6254 8363TIP3 H279713 11.054 2.343 7.564 0.7283 -1.0541 -0.0494 8364TIP3 OH279714 5.530 2.020 8.756 -0.4866 0.2584 -0.4548 8364TIP3 H179715 5.498 2.020 8.846 1.4824 2.4895 0.3528 8364TIP3 H279716 5.456 2.051 8.704 -1.4309 -0.3635 0.4916 8365TIP3 OH279717 6.226 9.115 12.130 -0.2524 -0.1435 0.1324 8365TIP3 H179718 6.307 9.163 12.149 -0.3020 0.0050 -0.0301 8365TIP3 H279719 6.183 9.106 12.215 0.0572 -0.4492 0.2611 8366TIP3 OH279720 7.929 5.376 12.086 0.0329 -0.3198 0.8745 8366TIP3 H179721 7.853 5.373 12.028 0.5799 -0.3069 0.1488 8366TIP3 H279722 7.984 5.304 12.058 1.2797 0.9168 -0.0131 8367TIP3 OH279723 9.244 3.128 13.654 0.4043 0.1849 0.3808 8367TIP3 H179724 9.188 3.074 13.710 -0.5614 -0.5095 -1.1936 8367TIP3 H279725 9.330 3.086 13.657 -0.4851 -1.9590 -1.3713 8368TIP3 OH279726 0.756 9.106 8.174 0.4902 0.1542 -0.0791 8368TIP3 H179727 0.774 9.013 8.162 0.3246 0.1737 -0.4900 8368TIP3 H279728 0.713 9.111 8.260 -2.4369 -0.5632 -1.3809 8369TIP3 OH279729 2.475 8.187 10.323 0.2292 -0.1346 -0.5522 8369TIP3 H179730 2.418 8.155 10.393 0.6876 0.0358 -0.0940 8369TIP3 H279731 2.563 8.161 10.349 0.3199 -0.8488 -1.5094 8370TIP3 OH279732 3.234 2.673 13.757 0.0651 -0.2660 0.1476 8370TIP3 H179733 3.219 2.668 13.852 -0.8247 -0.4297 0.0089 8370TIP3 H279734 3.150 2.702 13.722 0.4950 0.1143 -0.5633 8371TIP3 OH279735 5.741 6.458 11.660 0.1263 0.0768 -0.1826 8371TIP3 H179736 5.742 6.544 11.702 -1.3409 0.0279 -0.0128 8371TIP3 H279737 5.772 6.398 11.729 0.8039 0.4038 -0.1914 8372TIP3 OH279738 8.717 0.147 8.293 -0.9309 -0.3301 0.1857 8372TIP3 H179739 8.712 0.157 8.198 1.3998 -0.1659 0.0266 8372TIP3 H279740 8.734 0.054 8.307 -3.0603 -0.7098 0.5950 8373TIP3 OH279741 2.781 5.773 12.275 -0.7785 0.2272 0.0605 8373TIP3 H179742 2.871 5.784 12.305 -0.7294 0.5596 -0.2088 8373TIP3 H279743 2.776 5.823 12.194 -1.3056 0.5116 0.2652 8374TIP3 OH279744 0.989 10.134 13.326 -0.4795 0.4114 -0.5527 8374TIP3 H179745 0.964 10.212 13.375 -1.8812 -0.0284 -0.5126 8374TIP3 H279746 1.081 10.147 13.305 -0.3842 1.5348 0.4501 8375TIP3 OH279747 7.001 3.057 13.135 0.0051 0.4353 -0.7250 8375TIP3 H179748 6.906 3.068 13.127 -0.0040 0.4941 -0.5464 8375TIP3 H279749 7.038 3.120 13.074 -0.0470 1.4672 0.2803 8376TIP3 OH279750 4.677 5.366 12.237 -0.0712 0.3585 -0.9887 8376TIP3 H179751 4.618 5.441 12.251 -1.0579 -0.4006 -0.9482 8376TIP3 H279752 4.743 5.399 12.176 0.6639 1.8468 0.5180 8377TIP3 OH279753 6.796 4.118 14.876 -0.0955 -0.3462 -0.3010 8377TIP3 H179754 6.793 4.032 14.834 0.5443 -0.4619 -0.1275 8377TIP3 H279755 6.741 4.108 14.954 -0.1004 -0.5684 -0.3323 8378TIP3 OH279756 0.329 2.146 8.614 -0.2411 -0.0531 -0.7757 8378TIP3 H179757 0.354 2.235 8.638 -0.2603 -0.1069 -0.5581 8378TIP3 H279758 0.379 2.128 8.534 0.9848 -0.4196 0.0482 8379TIP3 OH279759 9.813 5.540 10.981 0.3903 -0.1854 0.3074 8379TIP3 H179760 9.749 5.536 10.910 -0.2743 0.5475 0.8526 8379TIP3 H279761 9.832 5.633 10.991 0.2083 -0.2455 1.3137 8380TIP3 OH279762 8.191 8.290 11.692 -0.1458 0.0572 -0.0080 8380TIP3 H179763 8.188 8.307 11.786 1.2764 1.7463 -0.2305 8380TIP3 H279764 8.276 8.249 11.678 0.3464 1.2920 -0.7498 8381TIP3 OH279765 2.255 9.140 12.830 0.1680 0.0387 -0.1762 8381TIP3 H179766 2.286 9.100 12.911 -0.6122 1.3640 0.8145 8381TIP3 H279767 2.274 9.234 12.840 -2.1462 0.5952 -0.4283 8382TIP3 OH279768 5.408 7.914 14.314 0.6140 -0.0014 -0.2042 8382TIP3 H179769 5.364 7.922 14.399 0.0638 -0.3374 -0.4505 8382TIP3 H279770 5.450 7.828 14.316 0.4999 -0.0594 -0.3222 8383TIP3 OH279771 10.065 0.032 14.825 -0.7446 -0.5511 -0.0391 8383TIP3 H179772 10.039 -0.060 14.831 -1.7786 -0.4128 -1.7589 8383TIP3 H279773 10.046 0.067 14.912 0.3545 -2.1038 0.8818 8384TIP3 OH279774 10.881 1.853 14.894 0.6272 -0.3779 -0.2830 8384TIP3 H179775 10.802 1.818 14.935 -0.3547 -0.0023 -1.7593 8384TIP3 H279776 10.852 1.935 14.853 1.3040 -1.1511 -2.4449 8385TIP3 OH279777 3.160 8.464 10.098 0.0949 -0.4651 0.2948 8385TIP3 H179778 3.169 8.544 10.046 -1.7353 -0.9612 -0.8687 8385TIP3 H279779 3.084 8.480 10.154 -0.2284 -1.3310 0.1249 8386TIP3 OH279780 9.918 5.953 9.240 0.2620 0.2645 -0.5839 8386TIP3 H179781 9.903 5.999 9.157 -2.4841 -0.7040 -0.7329 8386TIP3 H279782 9.831 5.948 9.280 1.1180 -1.3980 1.2115 8387TIP3 OH279783 9.770 6.017 14.776 -0.1767 0.1809 -0.3481 8387TIP3 H179784 9.798 6.078 14.845 -0.7862 0.1576 -0.0754 8387TIP3 H279785 9.814 5.935 14.797 -1.2700 -0.1697 0.7082 8388TIP3 OH279786 0.877 3.676 13.716 -0.1360 -0.0717 0.2766 8388TIP3 H179787 0.790 3.652 13.747 0.5602 -1.6344 1.0926 8388TIP3 H279788 0.889 3.627 13.635 -0.2802 0.7100 -0.2331 8389TIP3 OH279789 1.069 0.896 14.345 0.0072 -0.3946 0.0154 8389TIP3 H179790 1.144 0.842 14.320 0.3765 -0.1001 0.4795 8389TIP3 H279791 1.073 0.972 14.286 0.8270 0.2564 0.8930 8390TIP3 OH279792 10.634 4.518 8.061 0.4397 0.0376 -0.3568 8390TIP3 H179793 10.606 4.546 7.974 2.1941 1.5079 -0.5127 8390TIP3 H279794 10.715 4.568 8.078 0.6286 -0.8562 1.7471 8391TIP3 OH279795 11.238 2.423 9.378 -0.1184 -0.0605 -0.2937 8391TIP3 H179796 11.311 2.473 9.343 0.6347 -1.3774 -0.6859 8391TIP3 H279797 11.275 2.337 9.398 -1.1942 -0.2518 1.0440 8392TIP3 OH279798 5.052 9.722 14.176 0.1904 -0.8700 -0.0908 8392TIP3 H179799 5.133 9.694 14.218 0.2139 -2.2309 -0.9783 8392TIP3 H279800 4.987 9.722 14.246 0.5912 -1.4518 0.2887 8393TIP3 OH279801 8.796 1.967 12.180 -0.2274 0.3893 -0.1993 8393TIP3 H179802 8.889 1.990 12.175 -0.0408 -0.3180 -0.0652 8393TIP3 H279803 8.769 1.959 12.089 -0.0857 0.3136 -0.2350 8394TIP3 OH279804 6.952 5.145 12.378 -0.0949 -0.3315 0.4886 8394TIP3 H179805 6.906 5.124 12.459 -0.5173 -0.6723 0.1707 8394TIP3 H279806 7.039 5.107 12.389 0.0131 0.0499 0.9757 8395TIP3 OH279807 2.235 4.501 14.346 -0.8267 -0.0742 0.5105 8395TIP3 H179808 2.309 4.544 14.390 0.1926 -0.9688 -0.2979 8395TIP3 H279809 2.168 4.570 14.341 0.7594 1.4780 -0.7588 8396TIP3 OH279810 5.508 10.606 14.278 -0.0196 0.3593 0.2553 8396TIP3 H179811 5.489 10.577 14.368 0.2114 -1.3066 -0.2048 8396TIP3 H279812 5.593 10.566 14.258 -0.2536 0.3962 -0.8432 8397TIP3 OH279813 11.231 9.081 14.554 -0.1133 -0.6153 0.1391 8397TIP3 H179814 11.262 9.069 14.465 -0.4359 1.8586 -0.3708 8397TIP3 H279815 11.307 9.116 14.601 0.2452 -2.4932 1.0451 8398TIP3 OH279816 0.078 8.089 11.526 -0.4985 -0.0403 -0.1529 8398TIP3 H179817 0.125 8.006 11.531 -0.9167 -0.2620 0.2219 8398TIP3 H279818 0.026 8.083 11.446 0.7075 0.5356 -1.0019 8399TIP3 OH279819 2.621 3.341 11.767 -0.2698 0.1374 -0.1901 8399TIP3 H179820 2.652 3.421 11.809 -2.1274 0.3423 0.8888 8399TIP3 H279821 2.671 3.271 11.807 -1.4899 0.3998 1.9134 8400TIP3 OH279822 7.515 2.432 9.215 -0.3983 -0.9635 -0.9578 8400TIP3 H179823 7.521 2.524 9.190 0.0573 -0.9077 -0.6597 8400TIP3 H279824 7.443 2.397 9.162 -0.5401 -0.4508 -1.1093 8401TIP3 OH279825 1.617 5.954 11.903 -0.7265 0.2463 0.1388 8401TIP3 H179826 1.618 6.050 11.894 0.2767 0.2713 0.4097 8401TIP3 H279827 1.661 5.937 11.986 1.6407 -0.5519 -1.1766 8402TIP3 OH279828 10.598 11.195 15.399 0.3236 0.0646 -0.4564 8402TIP3 H179829 10.679 11.199 15.450 0.3885 -1.1205 -0.4255 8402TIP3 H279830 10.623 11.146 15.320 0.0240 1.1240 -1.2295 8403TIP3 OH279831 0.511 1.301 9.707 0.4762 0.7825 -0.3147 8403TIP3 H179832 0.590 1.333 9.665 0.4749 2.2104 0.7131 8403TIP3 H279833 0.441 1.357 9.673 0.3066 1.2069 0.7188 8404TIP3 OH279834 5.490 4.712 10.687 0.2006 -0.5235 -0.1245 8404TIP3 H179835 5.414 4.665 10.653 -0.7987 -0.5996 2.0514 8404TIP3 H279836 5.526 4.654 10.754 0.9467 0.3950 0.2943 8405TIP3 OH279837 3.595 7.159 10.859 0.4510 0.5104 0.2674 8405TIP3 H179838 3.567 7.242 10.819 1.4099 -0.8456 -3.6192 8405TIP3 H279839 3.676 7.137 10.814 2.5951 -0.5972 4.1869 8406TIP3 OH279840 10.608 5.153 8.197 -0.2118 -0.2153 0.0780 8406TIP3 H179841 10.638 5.072 8.237 0.3733 0.2078 0.5209 8406TIP3 H279842 10.594 5.132 8.105 0.6814 -0.6271 0.0303 8407TIP3 OH279843 8.719 10.386 10.710 -0.0887 0.6955 0.1087 8407TIP3 H179844 8.740 10.468 10.665 -0.8326 1.7195 1.5369 8407TIP3 H279845 8.624 10.388 10.719 -0.1419 -0.4771 -0.0793 8408TIP3 OH279846 0.964 1.716 11.501 -0.1070 0.3412 -0.1376 8408TIP3 H179847 0.902 1.693 11.570 0.5483 -0.5739 0.1698 8408TIP3 H279848 1.047 1.731 11.547 -0.0369 1.3546 -0.5637 8409TIP3 OH279849 9.406 1.193 7.871 0.3856 0.1867 -0.2496 8409TIP3 H179850 9.365 1.173 7.787 0.4287 2.6702 -0.9326 8409TIP3 H279851 9.500 1.184 7.855 0.3394 -0.6143 -0.0885 8410TIP3 OH279852 7.384 4.257 9.177 0.3675 -0.0757 -0.2724 8410TIP3 H179853 7.337 4.287 9.099 1.3996 -1.1283 -1.3294 8410TIP3 H279854 7.379 4.331 9.238 0.2915 1.1080 -1.6601 8411TIP3 OH279855 8.747 11.193 8.272 0.3372 0.0508 0.2635 8411TIP3 H179856 8.837 11.216 8.250 0.1658 1.4886 0.9909 8411TIP3 H279857 8.752 11.157 8.360 0.2917 -0.6062 0.0051 8412TIP3 OH279858 0.374 2.156 9.799 0.2785 0.1709 0.1791 8412TIP3 H179859 0.402 2.182 9.711 1.1233 -0.3505 0.2821 8412TIP3 H279860 0.317 2.081 9.784 0.3315 0.1513 0.0709 8413TIP3 OH279861 2.352 9.733 13.950 0.1906 -0.7981 0.6582 8413TIP3 H179862 2.373 9.651 13.906 -0.2740 -1.2957 1.3386 8413TIP3 H279863 2.432 9.785 13.943 0.7988 -1.6573 0.9897 8414TIP3 OH279864 10.371 1.398 13.526 0.2253 0.4053 0.4147 8414TIP3 H179865 10.323 1.408 13.608 0.7289 -0.3616 0.8130 8414TIP3 H279866 10.323 1.452 13.464 0.1290 1.4224 1.3289 8415TIP3 OH279867 0.643 7.647 9.550 -0.1986 0.7585 0.0167 8415TIP3 H179868 0.650 7.553 9.531 -0.9723 1.2098 -3.1649 8415TIP3 H279869 0.668 7.655 9.642 -1.1615 -2.6754 0.7272 8416TIP3 OH279870 10.567 4.335 9.053 0.5074 -0.2585 0.7041 8416TIP3 H179871 10.573 4.315 9.147 0.9977 0.3851 0.8138 8416TIP3 H279872 10.492 4.284 9.023 0.8186 -1.0895 1.2825 8417TIP3 OH279873 0.119 1.794 14.449 0.6097 -0.1521 0.0234 8417TIP3 H179874 0.148 1.797 14.357 -0.5035 0.5228 -0.3332 8417TIP3 H279875 0.137 1.882 14.483 2.0832 -0.7339 0.8236 8418TIP3 OH279876 3.476 0.602 10.078 -0.0190 -0.2044 -0.5704 8418TIP3 H179877 3.547 0.647 10.033 -0.7338 1.4467 -0.1131 8418TIP3 H279878 3.438 0.668 10.136 -1.4640 -1.2428 -0.2704 8419TIP3 OH279879 7.270 9.537 8.689 0.0193 0.4031 -0.0274 8419TIP3 H179880 7.239 9.498 8.771 1.0258 -1.9013 -0.6811 8419TIP3 H279881 7.192 9.540 8.634 0.0566 -1.5272 -0.2433 8420TIP3 OH279882 9.981 0.311 11.613 -0.2712 -0.4416 0.5363 8420TIP3 H179883 9.894 0.306 11.653 -0.4790 -0.3800 0.1116 8420TIP3 H279884 9.976 0.389 11.557 -0.3159 -1.0436 -0.3328 8421TIP3 OH279885 1.307 8.846 13.710 0.3055 -0.1574 -0.1039 8421TIP3 H179886 1.215 8.857 13.734 0.0495 -2.7955 0.4510 8421TIP3 H279887 1.355 8.859 13.791 0.3577 0.5070 -0.2402 8422TIP3 OH279888 11.319 3.302 9.929 0.0793 -0.4345 0.3149 8422TIP3 H179889 11.366 3.380 9.899 0.3902 -0.2013 1.3554 8422TIP3 H279890 11.277 3.267 9.850 1.1765 -0.0783 -0.4524 8423TIP3 OH279891 9.575 8.921 10.855 -0.3873 -0.5115 0.3411 8423TIP3 H179892 9.485 8.895 10.876 -0.1299 -2.3552 -0.6791 8423TIP3 H279893 9.569 8.960 10.768 -0.1763 -0.6928 0.2470 8424TIP3 OH279894 4.098 9.335 9.047 -0.2996 0.3503 0.7198 8424TIP3 H179895 4.036 9.406 9.061 0.8497 1.0328 2.9419 8424TIP3 H279896 4.058 9.260 9.092 -0.8836 -0.0722 -0.4652 8425TIP3 OH279897 5.812 3.660 14.042 -1.0071 0.1506 -0.4128 8425TIP3 H179898 5.814 3.747 14.082 -1.1633 0.1642 -0.4334 8425TIP3 H279899 5.758 3.670 13.963 -0.1145 0.2868 -1.0214 8426TIP3 OH279900 9.333 11.364 13.537 0.0181 0.5915 0.0542 8426TIP3 H179901 9.337 11.404 13.624 -0.9237 0.8697 -0.0176 8426TIP3 H279902 9.351 11.436 13.476 2.8376 0.0026 0.0356 8427TIP3 OH279903 9.665 5.674 14.264 0.2180 0.2690 0.1121 8427TIP3 H179904 9.699 5.694 14.351 -2.9345 -1.7252 1.9844 8427TIP3 H279905 9.640 5.581 14.269 -1.6510 0.5425 -2.3302 8428TIP3 OH279906 5.851 5.111 13.371 -0.0918 0.1646 -0.4245 8428TIP3 H179907 5.872 5.114 13.465 -0.0078 -1.3226 -0.3684 8428TIP3 H279908 5.905 5.040 13.337 0.9471 1.5897 -1.9169 8429TIP3 OH279909 1.412 10.643 12.319 0.2256 0.0314 0.2868 8429TIP3 H179910 1.338 10.636 12.380 0.3898 0.9156 0.6086 8429TIP3 H279911 1.404 10.566 12.263 -0.9302 0.0934 0.3329 8430TIP3 OH279912 0.565 8.416 9.198 -0.1507 0.0817 0.0495 8430TIP3 H179913 0.561 8.482 9.129 1.1251 0.0976 -0.0393 8430TIP3 H279914 0.525 8.338 9.158 1.9337 -0.3832 -1.3372 8431TIP3 OH279915 8.961 2.070 9.681 0.6714 -0.2550 0.0688 8431TIP3 H179916 9.010 2.032 9.754 -0.5381 -2.4763 -0.2193 8431TIP3 H279917 8.889 2.118 9.723 -0.1254 -1.6699 0.3555 8432TIP3 OH279918 5.637 3.712 10.310 0.1043 -0.0359 0.1015 8432TIP3 H179919 5.630 3.797 10.267 1.1082 0.2055 0.3814 8432TIP3 H279920 5.706 3.723 10.375 -0.3904 -0.8096 0.7817 8433TIP3 OH279921 6.936 10.034 10.021 0.4131 -0.1166 0.2082 8433TIP3 H179922 6.863 10.033 9.959 1.0288 0.0121 -0.5422 8433TIP3 H279923 6.987 10.111 9.995 -0.6243 1.4337 2.4429 8434TIP3 OH279924 2.665 2.471 12.241 0.1660 0.1072 0.1484 8434TIP3 H179925 2.750 2.439 12.210 -0.2898 0.2874 -1.3619 8434TIP3 H279926 2.622 2.394 12.277 0.0845 -0.4749 -1.1527 8435TIP3 OH279927 5.123 9.655 13.889 0.1270 -0.5512 -0.2214 8435TIP3 H179928 5.210 9.674 13.924 -0.7111 -0.2956 1.8833 8435TIP3 H279929 5.078 9.739 13.888 -0.2797 -0.7722 -0.7611 8436TIP3 OH279930 6.354 8.840 11.686 0.5253 0.2198 0.3623 8436TIP3 H179931 6.317 8.751 11.680 0.7814 0.1481 -0.3167 8436TIP3 H279932 6.342 8.865 11.777 0.3245 -0.4626 0.5324 8437TIP3 OH279933 5.071 8.553 10.146 -1.0447 -0.5906 0.5639 8437TIP3 H179934 5.008 8.612 10.105 -0.6304 -0.9157 -0.6046 8437TIP3 H279935 5.150 8.606 10.155 0.4165 -1.6575 -3.4779 8438TIP3 OH279936 10.385 2.606 8.801 0.4093 -0.3236 0.2538 8438TIP3 H179937 10.395 2.674 8.735 -1.1164 0.0548 0.3820 8438TIP3 H279938 10.461 2.617 8.859 0.3318 1.0903 0.1094 8439TIP3 OH279939 9.282 5.462 11.459 0.0865 -0.2434 0.3269 8439TIP3 H179940 9.251 5.392 11.402 0.3663 -0.6348 0.6540 8439TIP3 H279941 9.377 5.462 11.448 0.0186 0.7605 -0.4500 8440TIP3 OH279942 10.599 0.788 8.425 -0.7881 0.0006 -0.3826 8440TIP3 H179943 10.635 0.709 8.385 0.5424 -0.0855 0.8631 8440TIP3 H279944 10.657 0.858 8.395 0.5138 -0.1284 1.6190 8441TIP3 OH279945 1.240 10.190 9.186 -0.6832 -0.2262 -0.0560 8441TIP3 H179946 1.259 10.280 9.160 -0.8704 -0.2180 -0.1643 8441TIP3 H279947 1.262 10.138 9.109 -0.3524 -0.2994 0.0838 8442TIP3 OH279948 11.029 4.066 8.060 0.1531 -0.2458 0.4645 8442TIP3 H179949 10.973 4.008 8.008 1.1637 -0.8306 -0.0009 8442TIP3 H279950 11.031 4.027 8.147 -0.3050 -0.1150 0.5371 8443TIP3 OH279951 9.321 7.381 7.990 0.2449 0.4047 0.1561 8443TIP3 H179952 9.355 7.434 8.062 -0.5322 0.8438 0.2174 8443TIP3 H279953 9.349 7.292 8.009 1.2772 0.7396 0.2385 8444TIP3 OH279954 9.333 11.165 8.281 -0.3490 0.1455 -0.4605 8444TIP3 H179955 9.368 11.114 8.354 -0.2446 -0.4429 -0.9146 8444TIP3 H279956 9.290 11.101 8.225 0.6576 0.4002 -1.5610 8445TIP3 OH279957 3.632 3.962 9.422 -0.1016 0.0076 0.1712 8445TIP3 H179958 3.629 4.009 9.506 -0.5005 -0.0570 0.1994 8445TIP3 H279959 3.614 4.029 9.356 0.2988 0.0745 0.1294 8446TIP3 OH279960 7.050 7.162 10.307 0.1994 0.2512 -0.3026 8446TIP3 H179961 7.040 7.104 10.382 -0.1345 0.5100 -0.1422 8446TIP3 H279962 7.096 7.239 10.341 0.0477 0.3688 -0.3593 8447TIP3 OH279963 9.281 4.415 10.641 0.4776 -0.1072 0.3988 8447TIP3 H179964 9.265 4.438 10.550 1.5989 -0.9014 -0.0159 8447TIP3 H279965 9.238 4.330 10.652 0.0195 0.1620 0.7231 8448TIP3 OH279966 0.082 3.179 10.345 0.0558 -0.3974 0.3038 8448TIP3 H179967 0.036 3.186 10.262 2.1987 0.4000 -0.8805 8448TIP3 H279968 0.085 3.084 10.362 1.2739 -0.7537 -1.5708 8449TIP3 OH279969 2.733 11.204 12.150 -0.2153 0.3338 0.5686 8449TIP3 H179970 2.744 11.218 12.244 -0.1089 1.1144 0.4516 8449TIP3 H279971 2.793 11.267 12.109 1.3579 -1.4641 -0.0280 8450TIP3 OH279972 5.500 0.461 9.438 0.0159 -0.3883 -0.1797 8450TIP3 H179973 5.562 0.534 9.437 1.5937 -1.6229 1.5658 8450TIP3 H279974 5.526 0.406 9.365 0.9887 -0.8561 0.4913 8451TIP3 OH279975 10.065 4.099 12.920 0.1540 -0.1555 -0.0176 8451TIP3 H179976 10.034 4.154 12.992 1.4248 1.2107 -0.4609 8451TIP3 H279977 10.122 4.157 12.869 0.8512 -1.6563 -1.0062 8452TIP3 OH279978 7.446 5.326 13.303 0.0235 0.3472 0.0390 8452TIP3 H179979 7.526 5.278 13.282 0.4424 1.3784 -0.7873 8452TIP3 H279980 7.432 5.384 13.228 -1.6269 0.0259 0.0783 8453TIP3 OH279981 6.602 3.607 12.821 0.4570 -0.8169 0.2854 8453TIP3 H179982 6.609 3.634 12.730 0.4166 0.3419 0.6128 8453TIP3 H279983 6.549 3.675 12.863 0.3268 -1.4227 1.1378 8454TIP3 OH279984 6.254 0.683 10.659 -0.4738 -0.0723 0.1405 8454TIP3 H179985 6.256 0.779 10.662 -0.3040 -0.0425 -0.6645 8454TIP3 H279986 6.234 0.657 10.748 -0.2527 0.7119 0.4327 8455TIP3 OH279987 4.704 6.220 9.677 0.1134 0.9277 -0.2936 8455TIP3 H179988 4.622 6.203 9.632 0.9952 -1.1964 -1.2085 8455TIP3 H279989 4.737 6.300 9.636 -1.7445 2.2043 0.5483 8456TIP3 OH279990 1.325 7.859 12.818 0.4382 -0.5552 -0.5348 8456TIP3 H179991 1.256 7.864 12.752 0.9044 0.2315 -0.9893 8456TIP3 H279992 1.371 7.943 12.811 0.8919 -0.7098 0.3617 8457TIP3 OH279993 8.966 4.790 14.331 -0.1295 -0.0093 -0.0299 8457TIP3 H179994 9.001 4.706 14.302 0.3380 0.5809 -1.2215 8457TIP3 H279995 9.027 4.820 14.399 0.2158 -0.2098 -0.2511 8458TIP3 OH279996 8.995 4.467 14.249 0.0664 0.2835 0.0643 8458TIP3 H179997 9.007 4.380 14.289 1.1142 0.8602 1.0609 8458TIP3 H279998 9.071 4.477 14.191 -0.0584 0.5278 -0.0570 8459TIP3 OH279999 9.697 4.206 13.365 -0.1462 0.1863 0.5886 8459TIP3 H180000 9.704 4.299 13.385 -1.5898 0.6945 -0.9543 8459TIP3 H280001 9.698 4.162 13.450 1.6457 1.4865 1.3032 8460TIP3 OH280002 10.029 3.450 12.341 0.3832 -0.3357 0.1360 8460TIP3 H180003 9.997 3.472 12.428 0.8743 0.5995 0.0990 8460TIP3 H280004 10.033 3.354 12.340 0.0841 -0.3670 1.0327 8461TIP3 OH280005 8.464 10.972 13.240 -0.9860 0.5035 -0.2799 8461TIP3 H180006 8.438 10.938 13.155 0.0980 1.1783 -0.8985 8461TIP3 H280007 8.524 11.044 13.220 0.1687 -0.0431 1.0734 8462TIP3 OH280008 4.976 4.347 12.645 0.0823 -1.3753 -0.4799 8462TIP3 H180009 4.889 4.367 12.610 0.4006 1.8728 0.2420 8462TIP3 H280010 4.961 4.276 12.707 -2.2994 -0.2172 0.4060 8463TIP3 OH280011 0.896 7.933 13.841 -0.4641 0.1107 -0.0781 8463TIP3 H180012 0.979 7.960 13.802 -1.0624 1.6522 -0.3473 8463TIP3 H280013 0.920 7.889 13.922 0.5983 0.8305 0.0122 8464TIP3 OH280014 5.319 8.755 8.034 0.0944 -0.0249 -0.1996 8464TIP3 H180015 5.254 8.768 7.965 0.5431 1.0046 -0.4433 8464TIP3 H280016 5.403 8.771 7.992 0.4589 -0.5535 0.3087 8465TIP3 OH280017 6.087 1.166 8.225 -0.4154 0.3287 0.5581 8465TIP3 H180018 6.080 1.257 8.195 -0.3028 0.4853 0.9907 8465TIP3 H280019 6.111 1.117 8.147 -2.5318 0.3459 -0.1517 8466TIP3 OH280020 11.196 2.797 14.542 -0.0387 -0.3972 -0.2188 8466TIP3 H180021 11.281 2.760 14.566 0.2922 -1.3023 -2.5263 8466TIP3 H280022 11.213 2.844 14.461 -1.9742 -1.7352 -1.4790 8467TIP3 OH280023 1.813 3.779 11.635 -0.5093 -0.5255 -0.3885 8467TIP3 H180024 1.768 3.857 11.604 -0.9759 -0.2084 1.0556 8467TIP3 H280025 1.750 3.708 11.621 -0.7067 -0.3911 -0.1820 8468TIP3 OH280026 3.548 2.653 14.691 -0.3378 -0.6520 0.0597 8468TIP3 H180027 3.471 2.670 14.745 -0.3661 0.8750 -0.4193 8468TIP3 H280028 3.516 2.597 14.620 -1.2197 0.6538 -0.5984 8469TIP3 OH280029 7.591 1.438 9.759 0.0429 0.0310 0.3826 8469TIP3 H180030 7.650 1.366 9.783 -1.1572 -0.9587 0.4398 8469TIP3 H280031 7.544 1.458 9.840 -0.4168 0.1317 0.0927 8470TIP3 OH280032 11.069 11.251 9.261 0.7381 0.4425 0.5076 8470TIP3 H180033 11.056 11.207 9.345 3.7800 3.1828 2.6803 8470TIP3 H280034 11.130 11.195 9.214 0.3945 -0.2552 0.8769 8471TIP3 OH280035 5.898 1.208 12.677 0.8762 0.1653 -0.5990 8471TIP3 H180036 5.833 1.273 12.651 1.5384 1.5672 1.0569 8471TIP3 H280037 5.942 1.183 12.595 -1.4456 -0.5668 -1.7048 8472TIP3 OH280038 11.588 4.573 13.488 -0.8144 -0.4317 0.1102 8472TIP3 H180039 11.500 4.536 13.498 0.0476 -2.4099 0.9822 8472TIP3 H280040 11.598 4.632 13.562 -1.1466 -0.7802 0.4411 8473TIP3 OH280041 2.572 8.374 11.337 -0.5506 0.0137 0.1158 8473TIP3 H180042 2.634 8.447 11.336 0.1058 -0.5288 -1.0559 8473TIP3 H280043 2.558 8.353 11.245 0.0468 -1.9577 0.4213 8474TIP3 OH280044 3.275 10.616 13.975 -0.1939 0.3544 -0.2985 8474TIP3 H180045 3.260 10.528 14.009 -0.7227 0.5729 0.0477 8474TIP3 H280046 3.370 10.626 13.976 0.0912 -1.1562 -2.7780 8475TIP3 OH280047 10.219 6.110 13.768 0.3709 -0.1773 0.3007 8475TIP3 H180048 10.291 6.088 13.709 0.0396 0.9340 -0.5752 8475TIP3 H280049 10.146 6.054 13.739 0.5724 -0.5387 0.4899 8476TIP3 OH280050 3.265 4.072 10.096 0.1425 -0.2968 0.0182 8476TIP3 H180051 3.314 4.084 10.015 1.0748 0.8613 0.7036 8476TIP3 H280052 3.283 4.152 10.146 -3.6256 0.8990 -0.2702 8477TIP3 OH280053 8.521 1.877 1.563 -0.8983 0.2327 -0.0438 8477TIP3 H180054 8.536 1.788 1.595 -2.8853 -1.1704 -2.5674 8477TIP3 H280055 8.427 1.890 1.572 -0.7195 1.8547 -0.3024 8478TIP3 OH280056 9.397 2.371 11.443 -0.0299 -0.0619 -0.1414 8478TIP3 H180057 9.486 2.380 11.475 0.0352 -0.0539 -0.3221 8478TIP3 H280058 9.347 2.340 11.519 -0.1522 1.2889 0.3495 8479TIP3 OH280059 0.036 3.114 11.011 0.2854 0.0904 0.4643 8479TIP3 H180060 -0.016 3.050 11.059 -0.6830 0.6286 0.1559 8479TIP3 H280061 0.008 3.104 10.920 1.1593 -0.0274 0.2035 8480TIP3 OH280062 6.054 3.668 9.212 0.6196 0.0169 0.6396 8480TIP3 H180063 6.012 3.677 9.298 0.3337 -1.0579 0.6283 8480TIP3 H280064 6.029 3.580 9.182 -0.3838 0.8473 -1.1380 8481TIP3 OH280065 9.394 5.259 14.032 -0.1555 -0.1378 0.0681 8481TIP3 H180066 9.422 5.325 13.968 -0.8106 0.3813 0.3105 8481TIP3 H280067 9.419 5.175 13.993 -0.4125 0.1806 -0.7988 8482TIP3 OH280068 4.120 3.357 9.744 -0.2353 -0.0521 0.1854 8482TIP3 H180069 4.134 3.431 9.684 -1.6695 0.2903 0.2496 8482TIP3 H280070 4.101 3.398 9.828 1.6403 -0.5350 0.8961 8483TIP3 OH280071 8.821 11.084 20.627 0.8441 -0.4378 0.1858 8483TIP3 H180072 8.878 11.094 20.552 0.4510 -1.3540 -0.2587 8483TIP3 H280073 8.858 11.010 20.676 0.7746 -0.2118 0.5883 8484TIP3 OH280074 2.058 7.590 13.393 0.2146 -0.1765 0.6510 8484TIP3 H180075 1.992 7.531 13.431 -0.8437 -0.0099 -0.8034 8484TIP3 H280076 2.082 7.648 13.464 0.9061 -2.0073 2.0015 8485TIP3 OH280077 2.377 7.371 9.849 0.3146 0.0443 0.4528 8485TIP3 H180078 2.411 7.399 9.933 0.0504 0.8342 0.3088 8485TIP3 H280079 2.357 7.278 9.860 1.5139 -0.1807 0.8507 8486TIP3 OH280080 0.044 4.313 8.250 0.1862 0.0917 -0.1754 8486TIP3 H180081 0.027 4.406 8.261 0.4199 0.3691 -1.8857 8486TIP3 H280082 0.023 4.274 8.335 -0.4645 1.6116 0.3863 8487TIP3 OH280083 9.427 2.343 12.720 0.2421 -0.2376 -0.1704 8487TIP3 H180084 9.348 2.298 12.750 1.4176 -1.9321 0.5394 8487TIP3 H280085 9.395 2.427 12.686 -1.7725 -0.5740 0.7171 8488TIP3 OH280086 5.614 4.054 11.476 0.3474 0.5266 -0.1935 8488TIP3 H180087 5.638 4.004 11.553 1.3777 0.2359 -0.6914 8488TIP3 H280088 5.697 4.076 11.434 -0.1334 1.6894 -0.5936 8489TIP3 OH280089 1.543 1.309 9.856 0.4210 -0.7859 0.2809 8489TIP3 H180090 1.625 1.261 9.857 -0.6899 -2.7961 0.4615 8489TIP3 H280091 1.543 1.356 9.773 1.6189 -0.9912 0.1546 8490TIP3 OH280092 6.020 8.639 15.306 -0.4749 -0.2862 0.5609 8490TIP3 H180093 5.968 8.560 15.319 0.6396 -1.3203 -0.9349 8490TIP3 H280094 6.111 8.609 15.312 -0.0301 0.7764 -0.4900 8491TIP3 OH280095 11.041 5.753 13.945 -0.0306 0.4364 0.4142 8491TIP3 H180096 10.963 5.796 13.981 0.0330 0.7014 0.2313 8491TIP3 H280097 11.039 5.665 13.984 -1.1106 -0.0016 -0.5428 8492TIP3 OH280098 2.733 2.811 9.468 0.2984 -0.1167 0.1604 8492TIP3 H180099 2.755 2.903 9.482 0.2639 0.1619 -1.4707 8492TIP3 H280100 2.638 2.810 9.460 0.1521 -0.5351 1.7132 8493TIP3 OH280101 11.256 5.109 3.928 0.0961 -0.0898 0.1129 8493TIP3 H180102 11.202 5.161 3.988 -2.2373 -1.2241 -0.8873 8493TIP3 H280103 11.233 5.142 3.841 -1.0390 -2.3479 -0.5122 8494TIP3 OH280104 0.679 9.764 13.928 -0.2241 0.3918 -0.3753 8494TIP3 H180105 0.670 9.681 13.975 0.4946 0.6710 0.2842 8494TIP3 H280106 0.593 9.778 13.888 -0.3046 -0.7559 -0.6655 8495TIP3 OH280107 1.097 11.005 14.205 -0.9088 -0.0409 0.5253 8495TIP3 H180108 1.122 11.034 14.118 -1.8378 -0.5891 0.0571 8495TIP3 H280109 1.084 10.911 14.196 3.0930 -0.9452 2.2402 8496TIP3 OH280110 11.441 10.491 8.294 0.3226 0.3201 0.0370 8496TIP3 H180111 11.455 10.586 8.295 0.3902 0.3313 -0.9986 8496TIP3 H280112 11.485 10.461 8.215 0.7706 -0.6628 0.6481 8497TIP3 OH280113 6.767 11.185 14.164 0.1456 -0.3439 0.3401 8497TIP3 H180114 6.718 11.202 14.083 0.4754 -2.1193 -0.2894 8497TIP3 H280115 6.855 11.161 14.133 -0.2586 -3.0353 1.0259 8498TIP3 OH280116 2.140 4.784 8.556 0.1383 -0.2846 0.4741 8498TIP3 H180117 2.091 4.738 8.489 -0.5881 0.8722 0.1929 8498TIP3 H280118 2.211 4.828 8.508 -1.2644 1.8103 0.1551 8499TIP3 OH280119 3.510 1.239 7.058 -0.0929 0.7079 -0.3737 8499TIP3 H180120 3.594 1.269 7.092 -0.1880 1.0096 -0.3973 8499TIP3 H280121 3.531 1.200 6.973 0.5811 -2.7068 1.1996 8500TIP3 OH280122 7.670 4.393 11.015 0.3183 -0.0448 -0.4395 8500TIP3 H180123 7.664 4.302 10.986 0.6115 -0.5538 0.9943 8500TIP3 H280124 7.644 4.445 10.939 0.5690 -1.3069 -1.4178 8501TIP3 OH280125 8.041 0.774 10.384 0.1930 -0.0081 0.3028 8501TIP3 H180126 8.024 0.867 10.371 -2.1057 -0.5326 -0.9602 8501TIP3 H280127 8.136 0.768 10.392 0.3369 2.5209 1.3627 8502TIP3 OH280128 6.898 5.498 14.455 -0.2457 -0.0660 0.3201 8502TIP3 H180129 6.874 5.461 14.540 0.1834 -0.0123 0.4712 8502TIP3 H280130 6.824 5.553 14.431 -0.4439 -0.2170 0.5812 8503TIP3 OH280131 0.735 7.596 8.680 0.5348 0.1856 -0.3955 8503TIP3 H180132 0.681 7.639 8.747 -0.6587 -0.4475 -0.9117 8503TIP3 H280133 0.768 7.517 8.723 1.6486 0.9208 0.1392 8504TIP3 OH280134 1.641 11.392 7.636 -0.2857 0.2096 -0.2751 8504TIP3 H180135 1.626 11.301 7.611 0.0689 0.3870 -1.1659 8504TIP3 H280136 1.656 11.437 7.553 -0.3737 1.0642 0.1680 8505TIP3 OH280137 3.223 6.845 10.212 -0.2887 0.0562 -0.0121 8505TIP3 H180138 3.160 6.774 10.213 -1.5199 1.1193 0.5815 8505TIP3 H280139 3.287 6.822 10.279 -0.6883 -0.4677 0.1925 8506TIP3 OH280140 5.605 9.756 14.034 0.3938 -0.0922 -0.0186 8506TIP3 H180141 5.673 9.691 14.055 1.1762 0.8043 0.2887 8506TIP3 H280142 5.610 9.820 14.105 -2.7561 -1.4726 1.6174 8507TIP3 OH280143 0.444 2.831 14.557 -0.2902 -0.2019 -0.0575 8507TIP3 H180144 0.504 2.791 14.620 -1.8615 -1.5074 0.6862 8507TIP3 H280145 0.374 2.868 14.610 -0.6078 0.5079 -0.9445 8508TIP3 OH280146 0.611 5.234 9.718 -0.2345 -0.4683 0.1417 8508TIP3 H180147 0.525 5.269 9.697 0.0920 -0.3001 -0.9534 8508TIP3 H280148 0.636 5.278 9.799 -0.4288 0.7903 -0.4687 8509TIP3 OH280149 6.428 2.542 8.019 -0.3732 0.0254 0.0634 8509TIP3 H180150 6.395 2.631 8.004 0.3143 0.3573 0.4728 8509TIP3 H280151 6.515 2.555 8.057 0.1380 -0.8345 -0.8012 8510TIP3 OH280152 7.592 2.727 13.222 -0.1178 -0.0762 -0.5049 8510TIP3 H180153 7.640 2.792 13.273 0.8799 0.0866 -1.5990 8510TIP3 H280154 7.619 2.643 13.259 0.7411 0.0316 -0.8729 8511TIP3 OH280155 4.074 8.497 9.570 0.1920 -0.3513 0.6271 8511TIP3 H180156 4.029 8.567 9.618 0.5337 0.9298 -0.8501 8511TIP3 H280157 4.004 8.449 9.526 0.0941 0.6288 -0.3448 8512TIP3 OH280158 7.572 0.644 13.692 0.2162 0.3065 -0.5557 8512TIP3 H180159 7.616 0.599 13.764 -0.4549 0.8418 0.2085 8512TIP3 H280160 7.583 0.586 13.616 -1.1951 -1.5132 0.5461 8513TIP3 OH280161 9.569 10.480 11.322 -0.2941 -0.2022 0.2055 8513TIP3 H180162 9.625 10.413 11.281 1.7101 1.2088 0.4681 8513TIP3 H280163 9.622 10.560 11.321 -2.0878 1.0795 1.1038 8514TIP3 OH280164 3.871 1.369 11.384 0.1206 -1.0474 0.2127 8514TIP3 H180165 3.792 1.405 11.423 1.7548 -0.8220 3.7111 8514TIP3 H280166 3.864 1.275 11.397 0.0824 -1.1082 -0.2247 8515TIP3 OH280167 0.264 2.944 12.230 -0.0581 -0.1506 0.4011 8515TIP3 H180168 0.226 2.985 12.152 -0.1198 0.1732 0.6024 8515TIP3 H280169 0.314 2.870 12.195 1.6130 1.1813 -0.1719 8516TIP3 OH280170 0.849 10.103 10.988 -0.2043 -0.1643 0.0215 8516TIP3 H180171 0.903 10.140 10.919 -0.4856 -0.9282 -0.6192 8516TIP3 H280172 0.909 10.092 11.062 -0.1608 1.7323 0.3095 8517TIP3 OH280173 5.261 10.477 11.440 -0.1514 -0.2844 0.5125 8517TIP3 H180174 5.268 10.469 11.345 0.7327 3.5691 0.0831 8517TIP3 H280175 5.183 10.532 11.454 0.9143 0.9974 1.7903 8518TIP3 OH280176 2.771 7.931 13.736 -0.5117 -0.4680 0.0864 8518TIP3 H180177 2.772 7.840 13.706 0.8208 -0.2187 -0.7276 8518TIP3 H280178 2.764 7.925 13.831 -0.5684 -1.4179 0.0348 8519TIP3 OH280179 5.406 5.154 8.096 0.2758 0.1966 -0.0064 8519TIP3 H180180 5.410 5.123 8.187 -0.7826 -0.8291 -0.2853 8519TIP3 H280181 5.327 5.207 8.092 -0.5256 -1.0173 -0.6772 8520TIP3 OH280182 7.645 5.685 11.405 -0.6136 -0.4907 -0.0264 8520TIP3 H180183 7.564 5.655 11.363 -0.8870 -1.0081 0.8452 8520TIP3 H280184 7.708 5.614 11.388 -1.2189 -1.5618 1.9094 8521TIP3 OH280185 1.896 11.430 12.478 -0.0015 -0.1971 0.4998 8521TIP3 H180186 1.980 11.474 12.485 0.2076 -0.4231 -0.4754 8521TIP3 H280187 1.916 11.345 12.440 -0.9090 0.7000 -2.2036 8522TIP3 OH280188 6.388 3.378 13.608 -0.3175 -0.1627 1.0135 8522TIP3 H180189 6.293 3.368 13.602 -0.2044 -0.8375 0.2090 8522TIP3 H280190 6.404 3.469 13.584 -0.8212 0.2378 2.0943 8523TIP3 OH280191 5.564 7.077 10.803 0.0720 -0.2893 0.0014 8523TIP3 H180192 5.539 7.120 10.722 0.7866 1.9197 0.8781 8523TIP3 H280193 5.627 7.137 10.844 -1.6264 -0.3617 3.0482 8524TIP3 OH280194 7.793 2.217 12.528 -0.0941 0.8167 0.2577 8524TIP3 H180195 7.837 2.302 12.522 -0.2599 0.8442 -0.8018 8524TIP3 H280196 7.772 2.195 12.437 0.3285 -0.5692 0.4806 8525TIP3 OH280197 3.778 1.238 7.133 0.8893 -0.6869 -0.1176 8525TIP3 H180198 3.870 1.226 7.109 1.7257 3.6875 -0.0913 8525TIP3 H280199 3.781 1.268 7.224 -0.6979 -1.4865 0.2338 8526TIP3 OH280200 1.277 4.680 9.421 -0.1661 -0.6057 -0.5425 8526TIP3 H180201 1.248 4.730 9.345 3.7742 0.4018 -1.6028 8526TIP3 H280202 1.268 4.741 9.494 3.5438 1.5857 -1.6452 8527TIP3 OH280203 4.384 2.506 12.361 0.8623 0.3369 -0.1717 8527TIP3 H180204 4.479 2.496 12.360 1.0913 2.1589 -0.7122 8527TIP3 H280205 4.370 2.600 12.356 -0.9881 0.0945 -0.2571 8528TIP3 OH280206 4.620 0.302 12.032 0.3592 0.0527 0.1716 8528TIP3 H180207 4.648 0.224 11.985 1.0200 0.2264 0.2693 8528TIP3 H280208 4.601 0.366 11.963 0.7835 0.1238 0.1170 8529TIP3 OH280209 1.103 7.153 10.480 -0.3432 0.1597 -0.6207 8529TIP3 H180210 1.102 7.221 10.412 -0.5249 0.2272 -0.5499 8529TIP3 H280211 1.092 7.200 10.562 -4.5408 -0.2167 -0.7888 8530TIP3 OH280212 4.935 4.393 10.831 0.6634 -0.2873 -0.3201 8530TIP3 H180213 4.962 4.387 10.739 0.1733 -0.0651 -0.4811 8530TIP3 H280214 4.944 4.304 10.864 -4.4872 -1.8663 -2.1079 8531TIP3 OH280215 2.117 1.951 8.293 0.1355 -0.2396 0.2122 8531TIP3 H180216 2.197 1.910 8.325 0.0441 0.9259 2.0930 8531TIP3 H280217 2.145 2.004 8.218 1.0322 -0.2920 0.4957 8532TIP3 OH280218 5.714 10.480 9.960 -0.0008 -0.0066 -0.0240 8532TIP3 H180219 5.779 10.542 9.992 -1.9303 1.6773 0.8693 8532TIP3 H280220 5.699 10.505 9.869 0.7097 -0.5617 -0.3123 8533TIP3 OH280221 2.437 2.380 8.302 0.3328 -0.2225 0.2667 8533TIP3 H180222 2.396 2.331 8.373 2.7259 -2.5332 0.1907 8533TIP3 H280223 2.522 2.406 8.336 0.5105 0.8511 -0.9353 8534TIP3 OH280224 9.171 2.227 12.752 -0.6827 -0.5378 0.2316 8534TIP3 H180225 9.160 2.138 12.720 -2.4375 -0.3688 0.2527 8534TIP3 H280226 9.088 2.247 12.796 -0.2689 1.0484 0.3593 8535TIP3 OH280227 3.793 4.983 13.050 0.3140 -0.3568 -0.5477 8535TIP3 H180228 3.825 4.896 13.076 -1.1467 -0.4813 1.0419 8535TIP3 H280229 3.749 4.968 12.967 -0.0327 -1.1774 -0.2260 8536TIP3 OH280230 10.170 9.119 9.169 -0.8498 0.2145 0.5741 8536TIP3 H180231 10.228 9.124 9.093 2.6902 -0.9460 2.9452 8536TIP3 H280232 10.094 9.070 9.137 -1.5097 3.1386 -3.1186 8537TIP3 OH280233 3.789 2.230 7.122 0.6398 -0.7364 0.4443 8537TIP3 H180234 3.876 2.264 7.101 0.0392 0.5148 -0.1173 8537TIP3 H280235 3.742 2.230 7.039 -1.3058 2.8986 1.3410 8538TIP3 OH280236 11.382 9.029 9.623 0.0633 0.0588 0.0914 8538TIP3 H180237 11.345 9.108 9.582 1.1425 2.1069 2.7300 8538TIP3 H280238 11.313 8.998 9.682 0.5786 0.6795 1.0429 8539TIP3 OH280239 0.036 6.122 14.800 -0.5866 -0.0713 -0.0027 8539TIP3 H180240 0.011 6.213 14.784 2.1379 1.0408 1.3436 8539TIP3 H280241 -0.037 6.084 14.849 -2.0938 1.1216 -1.2434 8540TIP3 OH280242 8.616 4.630 14.095 0.1881 0.4774 0.2319 8540TIP3 H180243 8.545 4.577 14.061 0.8903 -0.7306 0.5846 8540TIP3 H280244 8.580 4.673 14.173 -0.0475 -0.4468 0.6463 8541TIP3 OH280245 0.133 3.457 8.569 -0.2857 -0.5644 -0.2286 8541TIP3 H180246 0.212 3.442 8.517 -0.3876 1.8123 -1.2031 8541TIP3 H280247 0.085 3.524 8.520 -2.6388 -1.5211 0.6349 8542TIP3 OH280248 0.468 0.703 8.808 0.2577 -0.2525 -0.2502 8542TIP3 H180249 0.522 0.710 8.729 -0.6955 -0.6356 -0.9469 8542TIP3 H280250 0.531 0.683 8.878 1.1349 0.2911 -0.8657 8543TIP3 OH280251 9.778 6.082 10.638 0.4561 -0.6393 -0.1803 8543TIP3 H180252 9.800 6.169 10.671 0.1220 -1.2966 1.8847 8543TIP3 H280253 9.683 6.083 10.629 0.4322 -0.8758 0.0609 8544TIP3 OH280254 1.863 9.674 9.846 -0.2543 -0.4005 -0.2456 8544TIP3 H180255 1.859 9.579 9.847 0.9516 -0.4687 1.2223 8544TIP3 H280256 1.912 9.696 9.767 1.0112 -1.0953 0.3330 8545TIP3 OH280257 6.394 10.568 14.149 0.0028 -0.3026 -0.8615 8545TIP3 H180258 6.375 10.482 14.111 -2.1180 0.5929 -2.0043 8545TIP3 H280259 6.351 10.630 14.091 0.1113 1.4438 0.8177 8546TIP3 OH280260 6.330 0.757 11.645 0.1996 -0.2168 -0.4694 8546TIP3 H180261 6.356 0.695 11.714 0.3090 -0.4522 -0.7182 8546TIP3 H280262 6.289 0.829 11.692 1.0227 0.0188 -0.0902 8547TIP3 OH280263 8.276 9.454 11.671 0.1113 0.1526 0.2385 8547TIP3 H180264 8.204 9.417 11.723 -1.2223 0.0103 -1.6307 8547TIP3 H280265 8.250 9.440 11.580 1.3701 2.2990 -0.5215 8548TIP3 OH280266 6.237 8.561 9.917 -0.7060 0.0775 -0.4097 8548TIP3 H180267 6.249 8.620 9.992 -0.2541 -0.1508 -0.3012 8548TIP3 H280268 6.231 8.619 9.842 -2.8308 0.4316 -0.0320 8549TIP3 OH280269 4.456 8.568 9.166 0.2526 -0.2951 -0.1920 8549TIP3 H180270 4.529 8.515 9.198 0.3582 -0.4655 -0.7155 8549TIP3 H280271 4.378 8.518 9.189 0.3674 -0.8603 -1.0119 8550TIP3 OH280272 3.822 1.610 12.183 -0.3518 -0.0678 -0.2112 8550TIP3 H180273 3.842 1.700 12.159 2.3573 -0.5790 -0.2585 8550TIP3 H280274 3.777 1.616 12.267 -0.8499 1.3251 -0.5622 8551TIP3 OH280275 7.031 6.278 11.384 -0.0278 -0.2943 0.2983 8551TIP3 H180276 7.076 6.348 11.432 0.7284 -0.7149 0.2145 8551TIP3 H280277 7.009 6.318 11.300 -1.2547 0.4087 0.9170 8552TIP3 OH280278 10.408 3.568 9.828 -0.1823 0.6731 -0.2368 8552TIP3 H180279 10.331 3.534 9.784 0.8338 -2.9116 0.3953 8552TIP3 H280280 10.481 3.522 9.788 1.4408 2.3039 0.6735 8553TIP3 OH280281 5.019 2.075 13.048 0.2907 0.0912 0.0653 8553TIP3 H180282 4.995 2.022 13.124 0.0244 0.3589 0.1689 8553TIP3 H280283 5.085 2.136 13.082 -1.9250 2.2265 0.8477 8554TIP3 OH280284 10.818 3.954 13.347 0.1833 0.7153 0.2224 8554TIP3 H180285 10.759 4.012 13.299 -1.4055 -0.2532 0.9375 8554TIP3 H280286 10.760 3.898 13.399 1.5979 -1.9924 -0.9157 8555TIP3 OH280287 6.935 6.119 14.585 0.0768 0.1477 -0.2777 8555TIP3 H180288 6.853 6.074 14.566 0.1903 0.0195 -0.4648 8555TIP3 H280289 6.919 6.164 14.668 -0.0056 -0.3145 -0.0395 8556TIP3 OH280290 4.564 11.211 12.959 0.1432 -0.4607 -0.0391 8556TIP3 H180291 4.607 11.259 13.030 -1.0202 0.8888 -0.2028 8556TIP3 H280292 4.634 11.158 12.920 1.8638 2.0698 -0.6749 8557TIP3 OH280293 2.064 8.326 11.515 0.0764 0.1825 -0.1866 8557TIP3 H180294 2.113 8.395 11.560 0.9684 -0.6179 0.1227 8557TIP3 H280295 2.079 8.248 11.569 -0.8990 -0.2559 -0.5337 8558TIP3 OH280296 9.931 1.301 11.515 -0.7473 0.1961 -0.3893 8558TIP3 H180297 9.999 1.340 11.459 -1.7936 0.6996 -1.3369 8558TIP3 H280298 9.925 1.361 11.589 0.1491 -0.0892 -0.0772 8559TIP3 OH280299 7.603 8.920 8.062 0.2289 -0.1462 0.2523 8559TIP3 H180300 7.610 8.921 8.157 -1.3920 -3.3118 0.5506 8559TIP3 H280301 7.585 9.011 8.038 -0.5864 0.5362 3.0738 8560TIP3 OH280302 0.714 0.630 13.181 0.1419 -0.3617 0.6659 8560TIP3 H180303 0.743 0.706 13.130 -0.0180 -1.0389 -0.4728 8560TIP3 H280304 0.672 0.573 13.117 -2.5002 -0.0607 2.0081 8561TIP3 OH280305 4.799 1.621 12.404 0.1298 0.2051 1.1770 8561TIP3 H180306 4.873 1.608 12.345 -0.2446 1.9645 0.2870 8561TIP3 H280307 4.782 1.533 12.440 0.0340 -1.0502 -1.6875 8562TIP3 OH280308 4.923 10.033 8.496 0.2408 0.7242 0.5165 8562TIP3 H180309 4.944 10.002 8.409 -0.0813 0.0811 0.6655 8562TIP3 H280310 4.866 9.966 8.533 2.2578 -0.1990 2.1074 8563TIP3 OH280311 9.601 5.338 8.011 -0.1172 -0.6717 -0.2196 8563TIP3 H180312 9.607 5.270 8.079 1.4234 -0.4812 -0.1381 8563TIP3 H280313 9.598 5.290 7.929 1.7465 -0.8764 -0.2108 8564TIP3 OH280314 0.264 4.986 10.189 0.6704 -0.5635 0.9309 8564TIP3 H180315 0.245 5.064 10.241 -1.3947 -0.0773 -0.4306 8564TIP3 H280316 0.212 4.916 10.229 -0.0778 -0.4394 0.2004 8565TIP3 OH280317 2.926 9.784 11.124 -0.0055 0.1893 -0.0356 8565TIP3 H180318 2.851 9.789 11.183 -0.0817 2.6924 -0.2680 8565TIP3 H280319 2.889 9.801 11.037 0.1041 -3.4257 -0.9681 8566TIP3 OH280320 0.220 7.074 12.936 0.1590 0.5549 0.4962 8566TIP3 H180321 0.313 7.096 12.937 0.5549 -1.0045 0.6425 8566TIP3 H280322 0.185 7.115 13.016 0.4760 2.0046 -0.0764 8567TIP3 OH280323 0.283 1.207 12.600 0.3168 0.5739 -0.2911 8567TIP3 H180324 0.247 1.183 12.514 0.8061 -0.0718 -0.3217 8567TIP3 H280325 0.212 1.189 12.661 1.2925 -3.0347 -0.0376 8568TIP3 OH280326 9.472 3.485 13.792 -0.4547 -0.6419 -0.1347 8568TIP3 H180327 9.495 3.476 13.699 -1.0228 1.8323 -0.5838 8568TIP3 H280328 9.389 3.437 13.801 -1.6694 1.0872 -1.5132 8569TIP3 OH280329 5.655 4.529 9.885 0.4601 0.5881 -0.1702 8569TIP3 H180330 5.747 4.509 9.869 -0.1024 -0.9551 -1.8395 8569TIP3 H280331 5.611 4.509 9.802 -1.5567 0.1151 0.9491 8570TIP3 OH280332 2.327 7.411 14.964 -0.2944 0.0958 0.4456 8570TIP3 H180333 2.286 7.443 15.044 -0.9488 -0.4369 0.3242 8570TIP3 H280334 2.271 7.340 14.934 -1.6935 2.0659 -2.0400 8571TIP3 OH280335 10.374 10.234 14.870 -0.4169 0.3776 0.3613 8571TIP3 H180336 10.373 10.182 14.790 2.6073 -1.5954 1.4226 8571TIP3 H280337 10.393 10.323 14.841 -1.0046 0.0345 -1.1816 8572TIP3 OH280338 1.918 5.299 12.205 0.2578 -0.0075 -0.2180 8572TIP3 H180339 1.967 5.365 12.253 1.2867 -0.1645 -1.0116 8572TIP3 H280340 1.833 5.295 12.249 1.3668 -0.6371 2.0200 8573TIP3 OH280341 2.838 8.324 10.265 -0.1898 0.0648 -0.2596 8573TIP3 H180342 2.764 8.362 10.313 -1.3775 -2.1359 -0.2203 8573TIP3 H280343 2.810 8.324 10.174 -0.0876 -0.4697 -0.2896 8574TIP3 OH280344 5.083 7.553 14.106 0.2838 0.0928 0.7155 8574TIP3 H180345 5.038 7.482 14.059 -0.1645 1.0824 -0.4020 8574TIP3 H280346 5.166 7.515 14.134 -0.6399 -1.3641 1.5864 8575TIP3 OH280347 4.575 4.135 8.679 -0.4196 -0.2789 -0.0760 8575TIP3 H180348 4.589 4.101 8.767 1.5168 2.1640 0.6724 8575TIP3 H280349 4.489 4.176 8.682 -0.5823 -0.6573 0.5148 8576TIP3 OH280350 10.596 6.036 9.005 0.3067 -0.1233 0.6761 8576TIP3 H180351 10.559 6.063 8.921 3.4011 0.3267 -0.6642 8576TIP3 H280352 10.601 6.117 9.056 -0.9160 -0.2773 1.0806 8577TIP3 OH280353 1.656 4.956 11.697 0.4085 0.1934 0.2119 8577TIP3 H180354 1.720 4.982 11.631 -0.1890 -0.4800 -0.6607 8577TIP3 H280355 1.708 4.914 11.765 1.0474 0.9862 0.2209 8578TIP3 OH280356 10.467 2.228 13.348 -0.0168 -0.1614 -0.3987 8578TIP3 H180357 10.388 2.281 13.363 -1.8164 -2.4721 -1.1974 8578TIP3 H280358 10.479 2.180 13.430 0.3902 -0.0695 -0.4012 8579TIP3 OH280359 9.781 1.406 9.403 0.2220 -0.3951 -0.1267 8579TIP3 H180360 9.876 1.417 9.395 0.0209 1.5134 -0.3409 8579TIP3 H280361 9.756 1.356 9.326 0.9884 -0.4277 -0.3603 8580TIP3 OH280362 2.343 5.825 10.762 -0.2627 -0.1177 -0.2226 8580TIP3 H180363 2.357 5.912 10.800 -1.2456 -0.1867 0.3098 8580TIP3 H280364 2.432 5.791 10.748 0.1759 1.3821 -1.4134 8581TIP3 OH280365 10.502 4.747 12.697 -0.3846 -0.7408 0.7668 8581TIP3 H180366 10.449 4.675 12.662 -1.4729 -0.1659 1.2100 8581TIP3 H280367 10.468 4.825 12.654 0.5815 -0.4383 0.5300 8582TIP3 OH280368 10.105 2.970 9.413 0.2971 -0.2277 0.1494 8582TIP3 H180369 10.052 2.897 9.446 -0.8618 -0.1225 -1.3621 8582TIP3 H280370 10.178 2.927 9.367 -0.3345 -0.4795 -0.6608 8583TIP3 OH280371 0.078 4.086 8.044 0.4304 -0.4018 0.3247 8583TIP3 H180372 0.162 4.043 8.029 1.2130 0.9144 0.7717 8583TIP3 H280373 0.101 4.174 8.071 -1.1229 0.6186 -1.4363 8584TIP3 OH280374 0.908 3.105 11.282 0.7781 0.1959 0.1241 8584TIP3 H180375 0.862 3.026 11.312 1.2803 -0.3910 -0.6048 8584TIP3 H280376 0.946 3.142 11.361 -0.1671 0.1819 0.6031 8585TIP3 OH280377 0.154 5.017 9.126 -0.3485 -0.4141 0.5112 8585TIP3 H180378 0.140 5.012 9.221 -0.9027 2.1568 0.6442 8585TIP3 H280379 0.246 5.045 9.118 -0.6135 0.4325 0.3536 8586TIP3 OH280380 5.408 11.442 14.912 -0.4327 0.0346 0.3758 8586TIP3 H180381 5.490 11.492 14.924 -0.6853 1.0237 -1.6446 8586TIP3 H280382 5.436 11.351 14.908 0.3948 0.2377 1.0701 8587TIP3 OH280383 0.089 7.693 12.919 0.3047 0.6914 -0.3296 8587TIP3 H180384 0.059 7.776 12.956 1.1947 1.2207 -0.7507 8587TIP3 H280385 0.081 7.631 12.991 -0.0962 1.2048 0.0823 8588TIP3 OH280386 11.417 3.074 8.950 -0.0961 0.1056 0.1940 8588TIP3 H180387 11.424 3.147 8.889 0.3017 2.5091 2.8524 8588TIP3 H280388 11.345 3.099 9.009 0.2087 -1.5368 1.3385 8589TIP3 OH280389 2.452 1.313 12.292 0.3020 -0.0318 0.0626 8589TIP3 H180390 2.442 1.337 12.384 3.0115 0.0288 0.4284 8589TIP3 H280391 2.456 1.218 12.292 0.6102 -0.0199 0.0562 8590TIP3 OH280392 3.738 7.120 15.220 0.1585 -0.1955 -0.7141 8590TIP3 H180393 3.647 7.118 15.191 -0.4929 0.3351 1.1486 8590TIP3 H280394 3.766 7.029 15.215 -1.3606 -0.8259 1.1931 8591TIP3 OH280395 0.194 5.266 12.422 -0.1690 0.0807 -0.0239 8591TIP3 H180396 0.127 5.205 12.391 0.3983 -0.0173 -1.0921 8591TIP3 H280397 0.275 5.237 12.380 1.0079 -1.0307 2.8319 8592TIP3 OH280398 10.471 9.069 8.260 -0.3386 -0.7898 -0.0796 8592TIP3 H180399 10.466 8.973 8.262 0.4556 -0.8313 1.5048 8592TIP3 H280400 10.380 9.097 8.246 -0.4816 -1.7484 -1.3513 8593TIP3 OH280401 1.726 3.754 11.243 -0.1715 0.3262 -0.3278 8593TIP3 H180402 1.785 3.828 11.248 -0.1277 0.3198 -0.7189 8593TIP3 H280403 1.778 3.679 11.271 -0.3022 0.4872 0.3632 8594TIP3 OH280404 2.294 0.845 11.537 0.0815 -0.0380 0.0801 8594TIP3 H180405 2.282 0.876 11.627 0.6573 -1.0781 0.5262 8594TIP3 H280406 2.380 0.805 11.537 -0.0732 -0.3872 -0.8439 8595TIP3 OH280407 10.157 7.310 8.865 -0.3111 -0.0562 -0.4820 8595TIP3 H180408 10.144 7.380 8.930 -3.4096 0.8010 -1.8745 8595TIP3 H280409 10.119 7.232 8.906 0.2372 -0.1842 -0.2072 8596TIP3 OH280410 3.506 3.027 9.080 0.1700 -0.3294 -0.0785 8596TIP3 H180411 3.587 2.995 9.120 -0.4153 -1.0250 0.5699 8596TIP3 H280412 3.436 2.995 9.137 -0.6027 -0.2065 -0.9292 8597TIP3 OH280413 6.268 0.977 11.799 0.6127 -0.1792 -0.1612 8597TIP3 H180414 6.256 1.046 11.734 0.2022 -0.3025 -0.2167 8597TIP3 H280415 6.302 1.022 11.877 -1.9232 0.4953 0.6464 8598TIP3 OH280416 7.654 10.845 8.187 0.7658 -0.1480 -0.6366 8598TIP3 H180417 7.731 10.886 8.226 1.9158 0.5003 -3.3730 8598TIP3 H280418 7.622 10.909 8.123 -2.1950 -0.3319 0.5160 8599TIP3 OH280419 2.397 0.505 13.115 0.4721 0.1360 -0.2276 8599TIP3 H180420 2.433 0.517 13.028 1.4185 0.3914 0.1889 8599TIP3 H280421 2.431 0.421 13.144 -0.9704 -0.6271 -0.6273 8600TIP3 OH280422 2.993 5.664 11.945 -0.1258 0.0236 0.7187 8600TIP3 H180423 2.950 5.746 11.920 2.6298 1.5586 0.6034 8600TIP3 H280424 3.030 5.681 12.032 1.4254 -0.6641 0.2393 8601TIP3 OH280425 5.496 5.157 10.122 -0.7482 -0.0203 0.0393 8601TIP3 H180426 5.583 5.141 10.158 -0.4632 -0.6280 -0.8953 8601TIP3 H280427 5.512 5.177 10.029 -1.6703 -1.1839 -0.3944 8602TIP3 OH280428 0.927 1.491 13.688 -0.3936 0.2011 -0.1968 8602TIP3 H180429 1.010 1.444 13.685 -0.6455 -0.2125 -0.9701 8602TIP3 H280430 0.938 1.554 13.759 1.2812 1.4597 -1.4706 8603TIP3 OH280431 10.590 6.108 12.146 0.1935 0.5175 -0.3066 8603TIP3 H180432 10.649 6.131 12.074 2.3411 -3.1169 0.0492 8603TIP3 H280433 10.586 6.012 12.144 -1.9176 0.4072 2.7123 8604TIP3 OH280434 8.056 1.258 11.547 -0.2222 -0.3454 0.1289 8604TIP3 H180435 7.964 1.286 11.543 -0.4250 -0.9432 0.6464 8604TIP3 H280436 8.053 1.164 11.528 0.3880 -0.1892 -0.8244 8605TIP3 OH280437 4.053 9.597 9.234 0.4465 -0.3752 0.1303 8605TIP3 H180438 4.138 9.563 9.261 0.4218 1.3085 2.7581 8605TIP3 H280439 4.005 9.609 9.316 -1.7819 0.1703 -1.1508 8606TIP3 OH280440 11.532 10.324 8.860 -0.0180 0.4447 -0.3329 8606TIP3 H180441 11.547 10.416 8.839 1.1356 0.2524 -0.4309 8606TIP3 H280442 11.588 10.308 8.936 -1.5407 0.2591 0.7813 8607TIP3 OH280443 7.591 7.392 9.436 0.1306 -0.0562 -0.0967 8607TIP3 H180444 7.612 7.472 9.387 0.7773 -1.6161 -2.5528 8607TIP3 H280445 7.672 7.372 9.483 -0.4074 1.2978 1.5402 8608TIP3 OH280446 1.027 0.230 12.901 -0.2692 0.4019 0.1655 8608TIP3 H180447 0.966 0.301 12.920 0.0023 1.3069 -2.0709 8608TIP3 H280448 0.976 0.169 12.848 0.0948 -0.0846 0.3622 8609TIP3 OH280449 1.105 9.874 13.223 0.5406 -0.1622 0.1338 8609TIP3 H180450 1.183 9.919 13.256 0.6822 0.5419 -1.1300 8609TIP3 H280451 1.041 9.944 13.208 -0.1613 -0.6751 0.6238 8610TIP3 OH280452 0.293 0.615 9.382 0.6465 0.8578 0.0465 8610TIP3 H180453 0.217 0.564 9.412 -0.6630 1.2260 -2.3751 8610TIP3 H280454 0.255 0.692 9.340 2.3159 0.7753 -1.7543 8611TIP3 OH280455 1.013 4.363 11.895 -0.4965 -0.1014 -0.2941 8611TIP3 H180456 0.990 4.400 11.980 1.2911 -0.5736 0.4375 8611TIP3 H280457 1.013 4.439 11.836 -0.7796 0.4050 0.3385 8612TIP3 OH280458 9.725 10.476 10.979 0.5514 0.3361 0.0956 8612TIP3 H180459 9.663 10.429 10.922 0.3322 1.4487 -0.6171 8612TIP3 H280460 9.686 10.563 10.989 0.6973 0.2381 1.7958 8613TIP3 OH280461 8.283 11.496 15.630 0.3412 0.1205 -0.1704 8613TIP3 H180462 8.211 11.437 15.611 -0.7936 1.4024 0.0395 8613TIP3 H280463 8.360 11.439 15.633 -0.6227 -1.2541 -0.5130 8614TIP3 OH280464 2.114 5.184 11.411 0.8156 0.0230 -0.6452 8614TIP3 H180465 2.151 5.149 11.330 1.4103 1.3631 -0.9753 8614TIP3 H280466 2.190 5.205 11.466 0.5632 1.9400 -0.9598 8615TIP3 OH280467 7.984 9.807 11.329 -0.2083 0.2197 -0.1932 8615TIP3 H180468 8.042 9.731 11.331 1.0570 1.1631 0.0836 8615TIP3 H280469 7.952 9.810 11.239 -2.2047 -1.9970 0.3270 8616TIP3 OH280470 1.128 10.236 12.003 0.1148 -0.0655 -0.2799 8616TIP3 H180471 1.128 10.330 11.986 1.6569 0.2438 1.1504 8616TIP3 H280472 1.194 10.200 11.943 0.2652 -0.0730 -0.1120 8617TIP3 OH280473 1.794 1.646 11.527 -0.4146 -0.7698 -0.3269 8617TIP3 H180474 1.887 1.669 11.533 -0.3558 -1.2070 0.6316 8617TIP3 H280475 1.776 1.644 11.433 0.4340 -0.2543 -0.5137 8618TIP3 OH280476 5.543 8.848 8.592 0.0925 0.3017 0.3131 8618TIP3 H180477 5.454 8.876 8.617 0.0535 1.1033 -0.6604 8618TIP3 H280478 5.534 8.819 8.501 0.8824 0.6277 0.1267 8619TIP3 OH280479 5.402 10.971 11.334 0.3569 0.9586 -0.2281 8619TIP3 H180480 5.474 11.002 11.389 0.0142 0.5676 0.4462 8619TIP3 H280481 5.430 10.884 11.305 0.0160 0.6728 0.2979 8620TIP3 OH280482 5.842 0.997 8.072 0.1974 -0.8090 0.0815 8620TIP3 H180483 5.799 0.915 8.095 1.1348 -2.0085 -2.1048 8620TIP3 H280484 5.771 1.054 8.042 -0.3331 -1.2242 0.5279 8621TIP3 OH280485 6.081 7.632 12.990 0.0973 -0.9098 0.0073 8621TIP3 H180486 6.095 7.586 13.073 -2.9271 -0.3515 0.9575 8621TIP3 H280487 6.086 7.725 13.014 -2.4715 -0.7030 0.0420 8622TIP3 OH280488 3.097 0.548 9.522 0.0046 -0.4335 0.6001 8622TIP3 H180489 3.176 0.536 9.469 -0.8166 0.4890 -0.8672 8622TIP3 H280490 3.037 0.480 9.491 -0.6054 0.3294 0.0979 8623TIP3 OH280491 0.529 5.255 13.109 -0.6018 -0.3468 -0.2122 8623TIP3 H180492 0.611 5.212 13.084 -0.7469 0.1185 -1.5696 8623TIP3 H280493 0.539 5.274 13.202 0.1446 -1.7992 0.0301 8624TIP3 OH280494 11.247 6.274 10.829 0.5893 -0.5587 0.7721 8624TIP3 H180495 11.314 6.270 10.760 0.3925 -1.4741 0.6177 8624TIP3 H280496 11.214 6.184 10.835 -1.2336 0.0307 0.2375 8625TIP3 OH280497 3.677 2.332 12.063 0.3180 0.1735 0.0263 8625TIP3 H180498 3.670 2.427 12.071 -0.8303 0.0169 1.2525 8625TIP3 H280499 3.693 2.301 12.153 0.8334 -0.7863 -0.3775 8626TIP3 OH280500 8.863 9.564 15.166 0.4131 -0.4136 -0.0465 8626TIP3 H180501 8.821 9.640 15.207 2.0874 0.1056 0.7837 8626TIP3 H280502 8.840 9.572 15.073 -0.1478 0.6235 0.1607 8627TIP3 OH280503 10.525 2.245 12.558 -0.0623 -0.1760 -1.2163 8627TIP3 H180504 10.545 2.169 12.613 -0.4051 -0.6022 -1.6724 8627TIP3 H280505 10.534 2.320 12.617 -1.8193 -0.7060 -0.1707 8628TIP3 OH280506 3.795 0.548 12.090 0.8359 -0.0193 0.0310 8628TIP3 H180507 3.856 0.541 12.164 0.2449 -3.5055 0.3579 8628TIP3 H280508 3.789 0.459 12.056 -0.1793 1.1729 -3.2731 8629TIP3 OH280509 9.220 2.161 13.929 0.3245 0.0829 0.3430 8629TIP3 H180510 9.287 2.159 13.997 2.2793 -0.1525 -1.4730 8629TIP3 H280511 9.200 2.070 13.911 0.7467 0.0939 -0.2240 8630TIP3 OH280512 4.872 5.610 12.548 0.3116 -0.6244 -0.0799 8630TIP3 H180513 4.791 5.576 12.586 -0.2337 -0.6319 -1.1921 8630TIP3 H280514 4.938 5.543 12.568 0.7056 0.5627 3.1020 8631TIP3 OH280515 10.293 2.492 13.422 0.6264 0.3993 0.0739 8631TIP3 H180516 10.387 2.488 13.441 0.5426 0.0910 0.4441 8631TIP3 H280517 10.255 2.539 13.496 0.4592 0.3066 0.0489 8632TIP3 OH280518 10.276 1.204 7.105 -0.1866 -0.1133 0.2130 8632TIP3 H180519 10.190 1.214 7.147 -0.1952 0.2949 0.1051 8632TIP3 H280520 10.287 1.284 7.053 0.7449 0.3626 1.0985 8633TIP3 OH280521 7.131 6.951 9.419 0.1147 0.1363 -0.0397 8633TIP3 H180522 7.140 6.955 9.324 1.6638 0.8597 0.1129 8633TIP3 H280523 7.061 7.013 9.439 0.1509 0.3815 -0.6467 8634TIP3 OH280524 5.254 1.063 11.260 -0.1034 0.1371 0.5079 8634TIP3 H180525 5.254 1.159 11.257 -1.6508 0.1806 0.9069 8634TIP3 H280526 5.261 1.037 11.168 -0.6552 0.6657 0.3060 8635TIP3 OH280527 5.808 9.359 12.509 0.2921 0.2297 0.2522 8635TIP3 H180528 5.840 9.270 12.527 -1.2290 0.0279 2.3977 8635TIP3 H280529 5.869 9.416 12.556 -0.7449 0.0382 1.8950 8636TIP3 OH280530 6.707 8.151 12.635 -0.6341 0.2857 0.5473 8636TIP3 H180531 6.691 8.064 12.599 -1.3724 0.0647 1.3483 8636TIP3 H280532 6.785 8.182 12.590 0.6987 -1.5070 1.4901 8637TIP3 OH280533 1.290 2.870 11.923 -0.7666 0.3619 0.3816 8637TIP3 H180534 1.298 2.963 11.905 -1.1395 0.1198 -1.2070 8637TIP3 H280535 1.360 2.851 11.985 0.0545 1.4726 -0.1724 8638TIP3 OH280536 8.834 0.306 13.032 0.1420 0.2080 -0.0186 8638TIP3 H180537 8.814 0.342 13.118 0.3941 -0.8291 0.4992 8638TIP3 H280538 8.773 0.349 12.972 -1.7172 -0.8133 1.0615 8639TIP3 OH280539 5.184 8.235 8.681 0.0623 -0.2258 -0.3279 8639TIP3 H180540 5.232 8.240 8.764 -0.2146 -0.2682 -0.1630 8639TIP3 H280541 5.116 8.169 8.697 -0.2372 0.0499 -0.4654 8640TIP3 OH280542 5.125 4.122 8.404 0.1489 0.5548 -0.4000 8640TIP3 H180543 5.128 4.185 8.477 0.5864 -0.8696 0.8550 8640TIP3 H280544 5.034 4.095 8.399 0.5301 -1.2798 1.3908 8641TIP3 OH280545 0.222 8.765 11.062 -0.1524 -0.2632 -0.0213 8641TIP3 H180546 0.269 8.727 10.988 1.6281 2.0795 -0.2333 8641TIP3 H280547 0.176 8.841 11.025 -0.3420 0.1505 1.0053 8642TIP3 OH280548 3.079 3.903 14.984 -0.2314 1.0860 -0.2122 8642TIP3 H180549 3.167 3.919 14.949 0.4252 1.3549 1.4511 8642TIP3 H280550 3.087 3.820 15.030 -2.1078 -1.3627 -3.8693 8643TIP3 OH280551 5.791 7.727 13.327 0.4864 -0.3239 -0.0950 8643TIP3 H180552 5.812 7.647 13.277 -1.1149 -0.5199 -0.5112 8643TIP3 H280553 5.782 7.795 13.261 -0.5568 -0.3442 0.0100 8644TIP3 OH280554 4.506 7.569 14.483 0.3491 0.1178 -0.2636 8644TIP3 H180555 4.525 7.496 14.541 -0.4012 0.6761 0.7247 8644TIP3 H280556 4.522 7.535 14.395 0.1973 -1.1679 0.1854 8645TIP3 OH280557 5.684 5.139 12.488 0.5396 -0.4618 0.7135 8645TIP3 H180558 5.594 5.122 12.517 0.6821 -0.8151 0.9424 8645TIP3 H280559 5.717 5.054 12.459 0.7712 -0.3146 0.5419 8646TIP3 OH280560 6.921 9.696 8.916 0.3147 -0.7493 0.0987 8646TIP3 H180561 6.877 9.762 8.862 -0.9664 -1.5028 0.1902 8646TIP3 H280562 6.904 9.613 8.871 2.5471 -0.9742 -0.4341 8647TIP3 OH280563 6.484 2.865 13.225 0.1322 0.5092 0.4529 8647TIP3 H180564 6.405 2.912 13.250 -0.4925 -0.4308 0.2732 8647TIP3 H280565 6.453 2.785 13.183 1.1738 0.0550 0.5139 8648TIP3 OH280566 5.950 7.779 14.683 -0.2221 -0.5390 0.5945 8648TIP3 H180567 5.864 7.818 14.700 0.2381 0.9007 -0.2136 8648TIP3 H280568 6.010 7.853 14.678 1.0178 -1.4975 0.7973 8649TIP3 OH280569 10.500 7.299 14.010 -0.0513 0.0288 -0.7977 8649TIP3 H180570 10.478 7.234 14.076 0.7791 1.7934 1.3366 8649TIP3 H280571 10.421 7.307 13.956 -1.4547 -0.1658 1.1399 8650TIP3 OH280572 5.862 10.880 9.545 -0.1659 0.1065 -0.3026 8650TIP3 H180573 5.844 10.959 9.495 3.2404 2.6904 2.0894 8650TIP3 H280574 5.835 10.900 9.634 -0.1573 -1.8552 0.1929 8651TIP3 OH280575 6.212 5.201 8.155 -0.0820 -0.0703 0.2512 8651TIP3 H180576 6.181 5.132 8.096 -0.5693 -2.0461 2.6783 8651TIP3 H280577 6.234 5.156 8.236 2.6972 2.2050 0.9529 8652TIP3 OH280578 1.855 6.457 13.138 -0.2263 0.5623 -0.2797 8652TIP3 H180579 1.809 6.389 13.089 1.9951 -1.0608 -0.2192 8652TIP3 H280580 1.872 6.526 13.073 1.1225 -0.7807 -1.4007 8653TIP3 OH280581 1.691 1.291 14.187 -0.0647 0.3249 -0.7145 8653TIP3 H180582 1.762 1.227 14.190 0.4774 0.9372 -0.2419 8653TIP3 H280583 1.630 1.262 14.255 0.6150 0.7969 0.1161 8654TIP3 OH280584 0.434 10.002 14.973 0.2884 0.3346 0.0493 8654TIP3 H180585 0.426 10.091 15.009 1.7104 0.8883 -0.9090 8654TIP3 H280586 0.483 10.014 14.891 -0.3763 -1.2233 -0.6074 8655TIP3 OH280587 2.325 3.793 8.923 0.4114 0.1801 -0.4123 8655TIP3 H180588 2.306 3.845 8.844 -1.4423 1.4978 0.8072 8655TIP3 H280589 2.363 3.857 8.984 -1.0814 -0.0703 0.8142 8656TIP3 OH280590 1.200 2.760 8.780 -0.1052 -0.3055 -0.0925 8656TIP3 H180591 1.172 2.704 8.853 -1.0719 -0.8482 -0.8549 8656TIP3 H280592 1.253 2.703 8.725 -1.3813 -0.6017 -1.0557 8657TIP3 OH280593 10.681 4.132 13.170 -0.0943 0.0722 -0.6008 8657TIP3 H180594 10.718 4.141 13.082 -0.8792 -0.9387 -1.0542 8657TIP3 H280595 10.587 4.143 13.157 -0.0781 1.9380 0.4368 8658TIP3 OH280596 2.680 6.026 10.591 -0.2997 0.1588 0.1402 8658TIP3 H180597 2.687 5.960 10.523 -4.2268 -0.1805 -0.1777 8658TIP3 H280598 2.745 6.093 10.567 -0.5073 -0.6423 -3.1065 8659TIP3 OH280599 0.003 7.808 12.578 0.0913 -0.5588 -0.2002 8659TIP3 H180600 0.008 7.804 12.482 0.8257 -0.0884 -0.1892 8659TIP3 H280601 0.057 7.735 12.608 -0.7753 -1.1988 -0.1334 8660TIP3 OH280602 4.714 4.334 12.535 -0.2390 -0.1409 -0.1278 8660TIP3 H180603 4.705 4.245 12.501 1.4510 -0.9291 1.3516 8660TIP3 H280604 4.625 4.360 12.558 -0.9372 -0.9137 -1.7629 8661TIP3 OH280605 9.419 0.898 11.099 0.2671 -0.1952 0.0577 8661TIP3 H180606 9.441 0.979 11.054 1.2043 -0.1445 0.5841 8661TIP3 H280607 9.462 0.906 11.185 0.3257 -1.2206 0.1329 8662TIP3 OH280608 5.391 1.150 13.540 0.5830 -0.0330 0.0923 8662TIP3 H180609 5.311 1.172 13.492 1.4658 2.4699 -0.4093 8662TIP3 H280610 5.462 1.184 13.485 2.0854 -2.5776 0.3047 8663TIP3 OH280611 5.571 0.702 11.215 0.0065 -0.6495 0.2720 8663TIP3 H180612 5.599 0.780 11.167 -0.6009 -0.2962 0.4795 8663TIP3 H280613 5.484 0.683 11.181 -1.6449 1.2375 3.0895 8664TIP3 OH280614 7.493 5.572 9.290 0.0153 0.5434 0.2915 8664TIP3 H180615 7.417 5.615 9.252 -0.3928 0.3209 0.8460 8664TIP3 H280616 7.517 5.505 9.226 0.3725 1.2729 -0.3604 8665TIP3 OH280617 2.405 1.386 13.622 -0.1038 0.5507 0.1845 8665TIP3 H180618 2.493 1.425 13.622 -0.1296 0.6975 -1.5668 8665TIP3 H280619 2.421 1.292 13.619 -0.0260 0.5365 0.8598 8666TIP3 OH280620 8.979 9.393 13.493 0.2145 0.2252 -0.1500 8666TIP3 H180621 8.922 9.392 13.570 0.9011 0.4082 0.3700 8666TIP3 H280622 8.926 9.355 13.423 -0.8753 1.2895 0.0788 8667TIP3 OH280623 0.324 11.062 7.080 -0.2834 0.5122 -0.1546 8667TIP3 H180624 0.263 11.105 7.139 0.7240 1.9839 -0.1225 8667TIP3 H280625 0.411 11.083 7.116 0.3830 1.8281 -2.3287 8668TIP3 OH280626 1.631 2.725 11.375 0.4261 0.0405 0.0023 8668TIP3 H180627 1.680 2.645 11.393 -1.1273 -1.0614 -0.4486 8668TIP3 H280628 1.692 2.779 11.323 1.1581 -1.2828 -0.5791 8669TIP3 OH280629 6.155 8.997 10.233 0.4562 -0.2083 0.5910 8669TIP3 H180630 6.060 9.008 10.232 0.2793 -0.8821 3.2025 8669TIP3 H280631 6.189 9.085 10.248 0.1833 -0.1221 0.7045 8670TIP3 OH280632 3.505 9.316 10.164 0.1187 -0.6517 0.4856 8670TIP3 H180633 3.559 9.261 10.107 -0.5002 1.6610 -2.6182 8670TIP3 H280634 3.558 9.394 10.178 -0.2010 -0.7323 2.2872 8671TIP3 OH280635 3.274 1.885 8.529 0.3140 0.3832 -0.0871 8671TIP3 H180636 3.251 1.848 8.615 -0.9702 0.0384 -0.5597 8671TIP3 H280637 3.237 1.973 8.530 -0.4500 0.0717 -0.6056 8672TIP3 OH280638 11.587 9.297 10.227 0.0830 0.1841 -0.1392 8672TIP3 H180639 11.494 9.283 10.210 0.1124 -0.1879 -0.0141 8672TIP3 H280640 11.623 9.208 10.233 -0.0005 0.2485 2.2251 8673TIP3 OH280641 8.242 9.428 10.609 -0.8384 0.2658 0.5828 8673TIP3 H180642 8.187 9.502 10.582 0.1439 1.0225 0.5961 8673TIP3 H280643 8.330 9.452 10.580 -0.5999 -1.2032 0.0070 8674TIP3 OH280644 10.378 7.175 10.925 -0.3214 -0.1833 0.1443 8674TIP3 H180645 10.315 7.111 10.959 -0.1618 0.6831 2.2013 8674TIP3 H280646 10.435 7.194 10.999 0.1471 1.7288 -0.6510 8675TIP3 OH280647 3.883 4.069 12.068 -0.2399 0.3594 -0.2871 8675TIP3 H180648 3.931 4.005 12.121 -2.6701 0.2845 1.9951 8675TIP3 H280649 3.914 4.154 12.099 -1.9426 0.3278 1.7086 8676TIP3 OH280650 7.824 11.454 11.686 0.6613 0.1240 0.1180 8676TIP3 H180651 7.753 11.419 11.739 0.5698 -1.5217 -1.0332 8676TIP3 H280652 7.799 11.545 11.668 -0.9119 -0.2891 0.1226 8677TIP3 OH280653 3.863 8.218 13.754 -0.3088 0.0613 0.2244 8677TIP3 H180654 3.946 8.265 13.739 -0.6219 0.8863 1.0277 8677TIP3 H280655 3.888 8.144 13.809 0.3928 -1.4660 -1.9931 8678TIP3 OH280656 3.053 8.969 13.270 0.5488 0.2660 -0.2450 8678TIP3 H180657 3.097 8.885 13.284 0.9911 0.6743 0.9405 8678TIP3 H280658 3.112 9.018 13.212 1.4588 0.6181 0.9305 8679TIP3 OH280659 0.577 11.265 8.503 0.4159 0.4271 0.1596 8679TIP3 H180660 0.503 11.253 8.444 -0.4604 -3.9370 1.7102 8679TIP3 H280661 0.544 11.322 8.572 -1.3029 -0.7724 0.3973 8680TIP3 OH280662 8.686 8.591 12.280 -0.0939 0.5247 -0.0009 8680TIP3 H180663 8.618 8.529 12.302 2.2026 -1.5933 1.6932 8680TIP3 H280664 8.712 8.630 12.363 2.3067 -0.4930 -0.1986 8681TIP3 OH280665 1.722 7.613 11.244 0.2352 0.2746 0.1568 8681TIP3 H180666 1.748 7.580 11.158 -1.8628 2.1355 -1.2936 8681TIP3 H280667 1.655 7.552 11.274 0.0892 0.3145 -0.0906 8682TIP3 OH280668 8.287 10.922 13.836 -0.0736 -0.0532 0.0250 8682TIP3 H180669 8.339 10.859 13.787 0.5779 0.2504 0.3160 8682TIP3 H280670 8.350 10.987 13.868 -0.7546 0.9127 -0.5051 8683TIP3 OH280671 3.872 6.931 8.639 0.1444 -0.0119 0.1121 8683TIP3 H180672 3.934 6.987 8.684 0.4415 0.0133 -0.3188 8683TIP3 H280673 3.926 6.865 8.594 -0.0474 0.6979 -1.2103 8684TIP3 OH280674 1.793 2.930 10.186 -0.4178 -0.0709 -0.0462 8684TIP3 H180675 1.786 2.840 10.219 -0.9753 0.6172 1.8613 8684TIP3 H280676 1.703 2.963 10.190 -0.2789 0.4536 -1.1228 8685TIP3 OH280677 8.164 5.585 13.090 -0.0334 -0.0988 -1.2548 8685TIP3 H180678 8.236 5.647 13.082 1.2966 -1.4003 -0.0960 8685TIP3 H280679 8.195 5.521 13.154 -2.8110 0.0663 0.4256 8686TIP3 OH280680 4.596 3.678 11.291 -0.5760 -0.1260 0.3106 8686TIP3 H180681 4.506 3.656 11.269 -0.6437 -0.5085 0.9534 8686TIP3 H280682 4.648 3.646 11.217 -1.0291 0.7367 -0.3990 8687TIP3 OH280683 5.775 4.060 14.487 0.4016 -0.2217 0.4103 8687TIP3 H180684 5.781 3.990 14.422 -0.3287 1.0491 -1.1037 8687TIP3 H280685 5.813 4.137 14.444 -1.5991 1.0749 0.8109 8688TIP3 OH280686 6.990 6.590 12.353 0.0052 0.0235 0.3459 8688TIP3 H180687 6.897 6.611 12.351 -0.0415 -0.1928 -0.9335 8688TIP3 H280688 6.994 6.495 12.358 0.1294 -0.0323 -0.5817 8689TIP3 OH280689 3.144 3.265 11.505 0.4894 0.2000 0.0869 8689TIP3 H180690 3.132 3.188 11.562 1.0989 -0.2704 -0.4041 8689TIP3 H280691 3.233 3.255 11.471 1.2141 2.0119 1.3171 8690TIP3 OH280692 0.687 1.579 14.007 -0.2006 -0.1811 0.0149 8690TIP3 H180693 0.781 1.566 14.008 -0.2667 -0.7430 -0.5390 8690TIP3 H280694 0.671 1.642 13.937 -0.0541 1.5727 1.4969 8691TIP3 OH280695 11.478 6.427 12.762 0.0567 -0.3016 -0.0309 8691TIP3 H180696 11.431 6.488 12.818 -0.3834 0.1019 -0.8175 8691TIP3 H280697 11.571 6.447 12.776 -0.0930 1.3591 -1.1098 8692TIP3 OH280698 2.389 8.644 14.361 0.2667 -0.4060 0.6014 8692TIP3 H180699 2.366 8.552 14.371 2.4625 -0.9428 1.0952 8692TIP3 H280700 2.365 8.665 14.271 -1.8209 -0.9334 0.9739 8693TIP3 OH280701 4.842 3.131 2.307 0.2891 0.3851 0.1511 8693TIP3 H180702 4.914 3.133 2.369 -0.0700 -1.5546 0.7313 8693TIP3 H280703 4.769 3.171 2.354 0.4921 0.5683 0.3110 8694TIP3 OH280704 0.171 10.911 12.732 -0.6195 -0.0539 -0.5439 8694TIP3 H180705 0.156 10.817 12.745 2.0522 -0.5867 -0.7128 8694TIP3 H280706 0.215 10.917 12.647 0.1985 1.2125 -0.0689 8695TIP3 OH280707 2.578 2.594 9.354 -0.2486 0.3620 0.0835 8695TIP3 H180708 2.573 2.612 9.260 -0.7919 0.9419 0.2241 8695TIP3 H280709 2.671 2.602 9.375 0.3940 -2.7178 -0.9782 8696TIP3 OH280710 2.856 8.253 8.476 0.5435 0.2176 0.7116 8696TIP3 H180711 2.881 8.341 8.502 -1.3467 0.9242 0.3258 8696TIP3 H280712 2.760 8.252 8.483 0.5400 -1.9968 1.2864 8697TIP3 OH280713 3.167 0.276 9.225 0.2685 0.1743 0.2475 8697TIP3 H180714 3.087 0.308 9.267 1.0203 1.6849 0.5895 8697TIP3 H280715 3.153 0.292 9.132 -0.0069 0.0052 0.2575 8698TIP3 OH280716 9.140 11.421 13.792 -0.3105 -0.2867 -0.0629 8698TIP3 H180717 9.133 11.516 13.801 0.7922 -0.0459 -1.5323 8698TIP3 H280718 9.184 11.393 13.873 -0.5377 0.4532 0.3267 8699TIP3 OH280719 2.666 4.459 0.486 -0.1486 0.6491 -0.3267 8699TIP3 H180720 2.621 4.385 0.446 1.2838 0.4790 -1.7046 8699TIP3 H280721 2.667 4.526 0.418 -1.5626 2.0427 0.9540 8700TIP3 OH280722 5.781 2.999 10.380 0.4842 -0.1045 -0.2385 8700TIP3 H180723 5.850 3.030 10.322 0.4160 -2.2250 -1.5575 8700TIP3 H280724 5.701 3.038 10.345 0.9047 2.1708 1.1552 8701TIP3 OH280725 7.073 10.450 14.478 0.6102 -0.5618 -0.0070 8701TIP3 H180726 6.990 10.407 14.499 0.1234 0.2812 -0.1776 8701TIP3 H280727 7.131 10.429 14.551 -0.0079 -0.4756 0.5127 8702TIP3 OH280728 2.970 10.494 8.771 0.6143 -0.1847 -0.1484 8702TIP3 H180729 3.004 10.534 8.691 -1.9056 2.3049 -0.1228 8702TIP3 H280730 2.905 10.432 8.740 -2.2455 2.6001 -0.1914 8703TIP3 OH280731 1.696 5.139 8.340 -0.0510 1.1245 0.2168 8703TIP3 H180732 1.625 5.153 8.403 -0.9944 -0.4773 -0.4349 8703TIP3 H280733 1.767 5.102 8.391 -0.2812 1.2075 0.6019 8704TIP3 OH280734 11.386 2.421 8.345 -0.6784 -0.6570 0.1346 8704TIP3 H180735 11.360 2.351 8.285 0.7008 -1.2654 0.2033 8704TIP3 H280736 11.397 2.378 8.430 0.1437 -0.3665 0.1870 8705TIP3 OH280737 1.147 10.388 14.589 -0.1272 0.5886 0.0087 8705TIP3 H180738 1.154 10.387 14.684 -1.1170 -2.1307 0.1303 8705TIP3 H280739 1.215 10.327 14.559 -0.7785 0.2941 -0.9118 8706TIP3 OH280740 8.867 8.831 11.723 0.2198 0.6239 -0.1895 8706TIP3 H180741 8.955 8.825 11.687 0.5649 1.5372 0.4633 8706TIP3 H280742 8.824 8.897 11.669 -0.2062 -0.1074 -0.7629 8707TIP3 OH280743 8.458 1.887 9.979 0.6439 0.5045 -0.2346 8707TIP3 H180744 8.399 1.929 10.041 -0.2248 -0.1227 -0.6225 8707TIP3 H280745 8.498 1.816 10.029 0.2199 0.2292 -0.2805 8708TIP3 OH280746 8.056 5.619 11.925 -0.1732 -0.1010 -1.2952 8708TIP3 H180747 8.024 5.679 11.993 -0.0498 1.5457 -2.6376 8708TIP3 H280748 7.991 5.548 11.924 -0.2090 -0.1318 0.4801 8709TIP3 OH280749 10.152 10.034 20.128 0.5379 -0.3603 0.3205 8709TIP3 H180750 10.145 9.946 20.165 -0.9697 -1.0316 -1.4290 8709TIP3 H280751 10.126 10.092 20.200 -0.2260 -1.4709 0.9721 8710TIP3 OH280752 0.234 0.633 10.012 -0.5770 0.2502 -0.1228 8710TIP3 H180753 0.158 0.606 10.065 0.4162 -0.0695 1.1831 8710TIP3 H280754 0.265 0.713 10.053 0.6875 -0.4270 0.3020 8711TIP3 OH280755 9.451 8.104 7.837 -0.0920 -0.5737 -0.3336 8711TIP3 H180756 9.442 8.185 7.788 -1.6995 -1.3457 -1.4249 8711TIP3 H280757 9.371 8.055 7.817 0.0862 -1.7595 1.5448 8712TIP3 OH280758 4.115 5.807 6.877 0.1291 -0.0724 -0.1341 8712TIP3 H180759 4.102 5.896 6.845 0.0248 0.3803 1.1212 8712TIP3 H280760 4.204 5.806 6.911 0.0911 -0.4055 -0.0383 8713TIP3 OH280761 1.571 8.613 9.128 -0.0288 0.1723 -0.4965 8713TIP3 H180762 1.549 8.534 9.080 1.5690 -0.0078 -0.9707 8713TIP3 H280763 1.665 8.624 9.115 0.2993 0.6278 1.8317 8714TIP3 OH280764 6.421 8.140 12.474 0.4355 -0.0745 -0.5973 8714TIP3 H180765 6.457 8.194 12.404 2.1250 -1.3522 -0.7731 8714TIP3 H280766 6.494 8.085 12.502 -0.2721 0.1508 1.9463 8715TIP3 OH280767 3.250 10.342 8.811 0.0566 0.4783 0.2751 8715TIP3 H180768 3.303 10.321 8.734 0.3383 -0.7509 0.7668 8715TIP3 H280769 3.194 10.414 8.783 2.1442 2.0295 -0.1953 8716TIP3 OH280770 5.327 9.261 8.274 -0.2474 0.0467 -0.4097 8716TIP3 H180771 5.405 9.314 8.290 -0.0473 -0.2079 -0.5328 8716TIP3 H280772 5.339 9.225 8.186 0.3611 -1.4298 0.2376 8717TIP3 OH280773 0.311 0.266 10.135 0.3419 0.2647 -0.4028 8717TIP3 H180774 0.394 0.231 10.103 1.2717 -0.1789 2.2446 8717TIP3 H280775 0.323 0.275 10.230 -2.5236 0.5112 0.0468 8718TIP3 OH280776 10.326 2.834 10.582 -0.3598 0.3334 -0.0045 8718TIP3 H180777 10.309 2.928 10.588 -0.0796 0.3329 1.1363 8718TIP3 H280778 10.348 2.808 10.672 -0.2883 -0.7951 -0.3292 8719TIP3 OH280779 7.960 0.910 13.109 0.0899 0.0714 -0.5378 8719TIP3 H180780 7.899 0.844 13.079 0.2960 0.0138 -0.8357 8719TIP3 H280781 8.014 0.930 13.032 -0.9822 1.7380 -0.9022 8720TIP3 OH280782 4.958 6.230 11.495 -0.8526 0.3195 0.1533 8720TIP3 H180783 4.983 6.140 11.512 0.6616 0.3032 -1.8260 8720TIP3 H280784 4.939 6.233 11.401 -0.3984 2.1372 0.0688 8721TIP3 OH280785 3.341 2.673 8.804 0.4202 -0.6056 0.0047 8721TIP3 H180786 3.339 2.577 8.799 2.5182 -0.8089 1.6387 8721TIP3 H280787 3.378 2.700 8.720 -1.4148 -1.0832 -1.0141 8722TIP3 OH280788 3.735 11.254 11.379 0.0510 0.1601 -0.3596 8722TIP3 H180789 3.640 11.247 11.369 0.2557 -0.2142 -2.4117 8722TIP3 H280790 3.768 11.167 11.357 0.9196 0.5270 -0.5549 8723TIP3 OH280791 0.138 3.625 9.890 0.3516 0.4018 -0.9109 8723TIP3 H180792 0.179 3.702 9.853 1.0873 0.1468 -0.6407 8723TIP3 H280793 0.104 3.654 9.975 -1.7929 1.1224 -1.9381 8724TIP3 OH280794 5.402 9.119 9.995 -0.2427 -0.3944 0.1906 8724TIP3 H180795 5.447 9.112 10.079 1.1405 -2.4351 -0.6646 8724TIP3 H280796 5.315 9.083 10.012 -0.0460 -0.5931 0.8037 8725TIP3 OH280797 4.774 6.525 10.154 0.0263 -0.6261 -0.5621 8725TIP3 H180798 4.835 6.486 10.092 1.6261 0.6229 0.1525 8725TIP3 H280799 4.727 6.591 10.104 1.0274 0.1013 -0.5717 8726TIP3 OH280800 3.207 1.368 13.654 0.0651 -0.1057 0.6864 8726TIP3 H180801 3.136 1.433 13.660 0.0999 -0.0651 0.6610 8726TIP3 H280802 3.185 1.315 13.577 0.3412 0.2422 0.3628 8727TIP3 OH280803 8.673 4.565 15.290 -0.3052 -0.4165 -0.5782 8727TIP3 H180804 8.722 4.494 15.330 -0.3957 -0.7792 -1.1091 8727TIP3 H280805 8.702 4.566 15.199 -1.0291 -0.4041 -0.8098 8728TIP3 OH280806 5.649 9.182 10.806 0.6615 -0.6100 0.1118 8728TIP3 H180807 5.684 9.106 10.760 -1.2446 -0.5615 -1.5821 8728TIP3 H280808 5.722 9.245 10.807 1.2796 -1.2375 -1.4332 8729TIP3 OH280809 3.841 11.300 14.698 -0.2026 -0.3787 0.1627 8729TIP3 H180810 3.873 11.269 14.783 1.1800 0.6975 0.0649 8729TIP3 H280811 3.797 11.382 14.718 -0.5220 -0.4855 -0.0851 8730TIP3 OH280812 1.416 6.281 7.849 0.0156 -0.6027 0.0457 8730TIP3 H180813 1.330 6.261 7.888 -0.2582 -0.9140 -0.6976 8730TIP3 H280814 1.423 6.220 7.776 0.8030 -0.4557 -0.0026 8731TIP3 OH280815 10.981 2.282 12.575 -0.4504 0.0715 0.0657 8731TIP3 H180816 10.950 2.335 12.648 -0.6504 1.6397 -1.1110 8731TIP3 H280817 11.075 2.300 12.571 0.4651 -3.2527 2.4761 8732TIP3 OH280818 4.066 5.021 10.788 -0.5874 0.3018 0.7372 8732TIP3 H180819 4.113 5.006 10.706 0.6610 0.7132 1.3389 8732TIP3 H280820 4.072 4.937 10.834 0.0269 0.4972 1.0267 8733TIP3 OH280821 0.102 2.313 13.626 0.4107 -0.1326 -0.2960 8733TIP3 H180822 0.121 2.258 13.702 2.4763 1.1590 0.2346 8733TIP3 H280823 0.182 2.309 13.574 0.0578 1.1712 -0.9782 8734TIP3 OH280824 0.542 3.510 8.181 0.9662 0.5518 0.0276 8734TIP3 H180825 0.529 3.601 8.209 1.8900 0.7419 -0.1405 8734TIP3 H280826 0.597 3.517 8.103 1.7670 -0.2040 0.5164 8735TIP3 OH280827 2.104 2.406 11.246 -0.2162 0.4250 0.7045 8735TIP3 H180828 2.188 2.434 11.284 -1.5041 4.5908 0.9779 8735TIP3 H280829 2.046 2.397 11.322 -0.3022 -1.7544 0.4523 8736TIP3 OH280830 6.236 3.784 9.073 0.0672 -0.2635 -0.0384 8736TIP3 H180831 6.166 3.742 9.122 -0.7789 1.3785 0.2053 8736TIP3 H280832 6.268 3.854 9.130 1.6976 -0.7470 -0.2865 8737TIP3 OH280833 9.275 7.551 7.769 -0.1449 0.5516 0.4917 8737TIP3 H180834 9.276 7.516 7.858 -0.5310 -0.6889 0.0368 8737TIP3 H280835 9.214 7.494 7.722 0.8855 0.5073 -0.8368 8738TIP3 OH280836 3.839 10.133 14.545 0.1070 0.4033 0.6237 8738TIP3 H180837 3.789 10.193 14.600 -0.7786 0.9704 -0.7642 8738TIP3 H280838 3.838 10.051 14.594 0.4261 1.2015 2.0463 8739TIP3 OH280839 9.464 10.690 8.444 0.0140 0.2001 -0.6450 8739TIP3 H180840 9.534 10.656 8.388 0.3070 1.1477 -0.8720 8739TIP3 H280841 9.462 10.784 8.425 0.6132 0.6907 1.4259 8740TIP3 OH280842 11.514 1.365 9.508 0.3225 0.4024 0.5676 8740TIP3 H180843 11.458 1.437 9.482 -0.3510 -0.9240 -2.0052 8740TIP3 H280844 11.499 1.355 9.603 -1.7212 1.7828 0.4459 8741TIP3 OH280845 5.699 10.252 8.823 0.3058 -0.1743 -0.2683 8741TIP3 H180846 5.781 10.214 8.855 0.3580 0.2370 0.1046 8741TIP3 H280847 5.654 10.280 8.903 1.0651 2.1630 -0.5773 8742TIP3 OH280848 3.654 8.846 8.210 0.0264 -0.0277 -0.0259 8742TIP3 H180849 3.714 8.830 8.283 -0.3863 3.1044 1.1710 8742TIP3 H280850 3.712 8.866 8.136 0.4582 0.4057 0.4228 8743TIP3 OH280851 4.379 8.240 11.298 0.5571 -0.1345 -0.1246 8743TIP3 H180852 4.424 8.192 11.367 -0.4224 -0.1332 0.5256 8743TIP3 H280853 4.286 8.222 11.312 0.1906 1.5217 -0.1837 8744TIP3 OH280854 8.590 11.035 9.347 -0.2179 -0.2722 -0.4458 8744TIP3 H180855 8.647 11.047 9.271 2.1932 -1.4572 1.0728 8744TIP3 H280856 8.539 10.956 9.326 0.1315 -0.3574 -0.9985 8745TIP3 OH280857 11.117 6.934 12.411 0.0013 0.3039 -0.7300 8745TIP3 H180858 11.050 6.884 12.364 -0.9947 0.9400 -0.0265 8745TIP3 H280859 11.168 6.977 12.341 1.4937 -2.3413 -1.4130 8746TIP3 OH280860 1.081 8.568 11.470 -0.1361 -0.1360 0.1724 8746TIP3 H180861 1.160 8.590 11.519 0.4729 -0.4763 -0.6387 8746TIP3 H280862 1.036 8.652 11.458 1.5995 0.5707 -1.9339 8747TIP3 OH280863 7.372 6.680 8.685 -0.5697 -0.5851 -0.0511 8747TIP3 H180864 7.380 6.586 8.702 0.6941 -0.3277 0.9617 8747TIP3 H280865 7.363 6.687 8.590 1.1648 -1.6556 -0.3399 8748TIP3 OH280866 0.452 2.330 12.265 -0.4445 0.3095 0.5031 8748TIP3 H180867 0.373 2.376 12.237 -0.2461 -0.0256 -0.6865 8748TIP3 H280868 0.517 2.399 12.278 -0.2868 0.4223 -0.7863 8749TIP3 OH280869 9.085 1.533 12.904 0.1497 0.0558 -0.6579 8749TIP3 H180870 9.044 1.504 12.822 0.0668 -1.6330 -0.0596 8749TIP3 H280871 9.034 1.491 12.973 0.8378 0.6395 0.2402 8750TIP3 OH280872 0.786 4.286 7.428 -0.3982 0.4384 -0.0502 8750TIP3 H180873 0.797 4.357 7.365 -0.3203 0.0012 -0.5330 8750TIP3 H280874 0.700 4.248 7.407 -1.8849 2.3049 2.1508 8751TIP3 OH280875 10.218 6.690 10.924 -0.1737 -0.1825 -0.4201 8751TIP3 H180876 10.139 6.719 10.970 -0.8211 -1.6623 -0.5530 8751TIP3 H280877 10.281 6.674 10.994 -1.9269 -4.8822 0.4229 8752TIP3 OH280878 3.617 9.976 9.267 -0.0549 0.0407 -0.0707 8752TIP3 H180879 3.682 9.956 9.334 2.0879 0.3790 -1.9358 8752TIP3 H280880 3.645 10.060 9.231 -1.1190 -0.1456 -1.4046 8753TIP3 OH280881 10.865 7.116 13.039 0.2947 -0.0728 -0.0311 8753TIP3 H180882 10.899 7.168 12.966 2.6390 -0.0680 0.9826 8753TIP3 H280883 10.835 7.035 12.998 2.5389 -0.5145 -0.9829 8754TIP3 OH280884 2.118 10.006 9.422 -0.0267 0.0409 0.3789 8754TIP3 H180885 2.109 10.066 9.348 0.9378 1.5832 1.4589 8754TIP3 H280886 2.182 9.941 9.392 -1.1608 -0.5742 -0.8377 8755TIP3 OH280887 0.637 5.734 8.274 0.4202 -0.8054 -0.3828 8755TIP3 H180888 0.619 5.756 8.365 0.1486 1.7745 -0.9786 8755TIP3 H280889 0.558 5.688 8.244 0.3124 -1.2297 0.5186 8756TIP3 OH280890 10.919 6.059 12.534 -0.5006 -0.2774 0.6297 8756TIP3 H180891 10.972 6.134 12.560 -2.4063 1.9782 -1.4482 8756TIP3 H280892 10.937 6.050 12.440 -2.3319 -0.6377 0.2885 8757TIP3 OH280893 2.295 0.984 7.598 0.4625 0.3523 0.2464 8757TIP3 H180894 2.313 0.942 7.682 -1.6728 0.7531 0.9779 8757TIP3 H280895 2.219 0.935 7.564 0.8084 0.7077 -1.0778 8758TIP3 OH280896 6.096 7.899 8.675 -0.1109 0.3399 -0.0592 8758TIP3 H180897 6.156 7.874 8.605 -0.7627 -0.2275 -0.4252 8758TIP3 H280898 6.087 7.994 8.665 -0.8663 0.1679 -1.3069 8759TIP3 OH280899 4.976 8.129 9.224 0.4100 1.0591 -0.1057 8759TIP3 H180900 5.024 8.150 9.145 0.0168 -0.0234 -0.6544 8759TIP3 H280901 5.044 8.104 9.287 0.6542 0.9368 -0.4169 8760TIP3 OH280902 4.545 0.206 7.941 -0.1916 -0.1789 0.6637 8760TIP3 H180903 4.542 0.263 8.018 2.5821 -0.0083 0.7216 8760TIP3 H280904 4.469 0.234 7.889 -0.8407 1.2423 2.2692 8761TIP3 OH280905 0.105 11.155 13.458 0.4360 -0.1833 -0.6154 8761TIP3 H180906 0.183 11.182 13.507 0.5957 0.4353 -1.2078 8761TIP3 H280907 0.038 11.218 13.484 0.1908 -0.5701 -0.2935 8762TIP3 OH280908 6.732 2.256 8.656 0.1767 -0.2139 -0.0472 8762TIP3 H180909 6.684 2.309 8.720 0.8917 0.3050 0.0658 8762TIP3 H280910 6.712 2.166 8.679 -0.5482 -0.0090 0.1494 8763TIP3 OH280911 4.785 0.401 9.788 0.1404 0.2288 0.7206 8763TIP3 H180912 4.722 0.466 9.757 1.1477 0.1134 -1.8904 8763TIP3 H280913 4.741 0.317 9.775 1.2970 -0.0007 -2.9507 8764TIP3 OH280914 1.882 3.919 14.423 -0.0379 -0.3217 0.2518 8764TIP3 H180915 1.926 3.931 14.507 0.4571 -1.8671 0.2512 8764TIP3 H280916 1.798 3.879 14.446 -0.5264 0.5742 0.0883 8765TIP3 OH280917 10.407 3.844 11.689 -0.0888 -0.2888 -0.0286 8765TIP3 H180918 10.330 3.801 11.724 0.1973 -1.1015 -0.3747 8765TIP3 H280919 10.375 3.927 11.653 -0.2140 1.2544 3.2804 8766TIP3 OH280920 6.728 8.577 14.334 -0.5745 -0.0924 0.3901 8766TIP3 H180921 6.651 8.521 14.335 0.0139 -0.9336 1.2915 8766TIP3 H280922 6.801 8.518 14.351 0.2445 0.7258 -0.1646 8767TIP3 OH280923 2.765 11.528 8.078 0.0100 -0.5166 -0.2796 8767TIP3 H180924 2.804 11.452 8.121 1.2810 0.0282 -0.4318 8767TIP3 H280925 2.689 11.492 8.031 0.2012 -1.5735 0.1916 8768TIP3 OH280926 9.658 0.145 11.362 0.3048 0.0511 -0.7177 8768TIP3 H180927 9.585 0.086 11.380 -0.5328 1.1067 -0.6408 8768TIP3 H280928 9.736 0.093 11.383 -0.3401 -1.4943 -1.9203 8769TIP3 OH280929 7.563 9.365 11.750 -0.1331 0.0327 0.1774 8769TIP3 H180930 7.648 9.391 11.715 -0.4252 0.2319 -0.3993 8769TIP3 H280931 7.584 9.304 11.821 0.4708 -0.8255 -0.7050 8770TIP3 OH280932 7.796 11.221 10.570 -0.1784 0.0692 0.5249 8770TIP3 H180933 7.770 11.296 10.623 -0.1959 1.8397 -1.8135 8770TIP3 H280934 7.884 11.199 10.601 1.4408 3.5102 -1.0208 8771TIP3 OH280935 7.841 7.908 9.372 -0.1145 -0.0580 -0.4534 8771TIP3 H180936 7.884 7.834 9.331 0.3889 0.3405 -0.6630 8771TIP3 H280937 7.820 7.967 9.300 -1.6829 -0.5613 -0.4463 8772TIP3 OH280938 8.374 11.398 12.042 -0.0407 0.1811 0.0729 8772TIP3 H180939 8.372 11.413 12.136 -1.3516 -0.8038 0.2162 8772TIP3 H280940 8.284 11.374 12.019 0.5509 -0.9259 -1.2022 8773TIP3 OH280941 5.967 6.701 10.684 -0.4060 -0.3242 -0.3786 8773TIP3 H180942 5.985 6.608 10.672 2.2955 0.2008 -1.0224 8773TIP3 H280943 5.919 6.727 10.606 -0.2771 -0.9812 -0.6787 8774TIP3 OH280944 7.794 6.598 9.472 0.4142 0.1115 -0.0799 8774TIP3 H180945 7.743 6.524 9.505 0.1800 -0.3127 -1.3404 8774TIP3 H280946 7.820 6.646 9.551 -1.3468 -0.0289 0.6401 8775TIP3 OH280947 8.094 9.694 9.474 0.0783 -0.9101 0.2456 8775TIP3 H180948 8.000 9.693 9.495 0.0063 -0.1427 -0.0287 8775TIP3 H280949 8.130 9.620 9.524 -0.3355 -0.0185 1.9204 8776TIP3 OH280950 6.121 5.092 8.614 0.1824 -0.1967 0.3561 8776TIP3 H180951 6.031 5.061 8.624 0.5131 -0.7801 1.6891 8776TIP3 H280952 6.142 5.072 8.523 -0.0922 -2.6872 0.7573 8777TIP3 OH280953 1.854 1.352 12.279 -0.1260 0.4941 -0.4488 8777TIP3 H180954 1.760 1.358 12.297 -0.1624 -0.4039 -0.3221 8777TIP3 H280955 1.895 1.350 12.365 0.0308 1.0064 -0.5041 8778TIP3 OH280956 3.832 2.577 8.918 -0.0721 0.0770 -0.5156 8778TIP3 H180957 3.884 2.655 8.938 0.2378 0.0434 -1.1325 8778TIP3 H280958 3.891 2.504 8.935 -0.8054 -0.1144 1.4002 8779TIP3 OH280959 1.356 5.246 14.101 -0.2054 -0.3539 -0.6756 8779TIP3 H180960 1.424 5.299 14.058 1.4182 -0.7875 1.2079 8779TIP3 H280961 1.283 5.307 14.115 1.2834 1.2384 0.6513 8780TIP3 OH280962 9.353 10.129 8.650 0.0327 0.0020 0.1619 8780TIP3 H180963 9.266 10.132 8.611 -0.7409 0.1528 1.8139 8780TIP3 H280964 9.370 10.219 8.679 1.0436 0.1218 -0.7359 8781TIP3 OH280965 4.085 7.449 10.850 -0.2694 0.0413 0.0708 8781TIP3 H180966 4.126 7.483 10.930 -2.1687 0.1965 1.0584 8781TIP3 H280967 4.090 7.354 10.859 0.4882 0.0516 -0.1757 8782TIP3 OH280968 8.998 4.860 8.116 0.5387 0.8486 -0.1256 8782TIP3 H180969 9.014 4.773 8.152 1.0294 0.5814 -0.9497 8782TIP3 H280970 9.049 4.861 8.034 0.3429 1.8193 -0.2436 8783TIP3 OH280971 3.704 6.765 9.580 -0.1274 -0.3820 0.3710 8783TIP3 H180972 3.661 6.835 9.629 0.5177 1.0111 -0.9853 8783TIP3 H280973 3.631 6.713 9.546 -0.6302 -0.0811 0.9533 8784TIP3 OH280974 9.863 7.319 13.044 0.4431 -0.2611 0.1535 8784TIP3 H180975 9.899 7.403 13.018 -3.2219 1.3745 -0.2699 8784TIP3 H280976 9.886 7.260 12.972 1.7317 0.7489 -0.3035 8785TIP3 OH280977 6.793 10.520 12.255 0.4897 0.3048 -0.0940 8785TIP3 H180978 6.845 10.588 12.212 0.2618 2.4437 2.7832 8785TIP3 H280979 6.705 10.530 12.217 0.3319 2.0091 0.6529 8786TIP3 OH280980 6.757 8.397 8.134 -0.2819 -0.3308 0.2100 8786TIP3 H180981 6.783 8.482 8.098 1.0085 -1.1030 -0.7858 8786TIP3 H280982 6.805 8.390 8.217 -0.2666 -0.1531 0.2156 8787TIP3 OH280983 4.689 2.253 9.080 -0.1293 -0.2120 -0.2345 8787TIP3 H180984 4.651 2.328 9.035 -0.2850 -1.3330 -2.0962 8787TIP3 H280985 4.689 2.278 9.173 -0.9518 1.7173 -0.6985 8788TIP3 OH280986 6.471 3.944 9.691 0.1085 0.1504 0.4034 8788TIP3 H180987 6.482 4.019 9.632 0.4586 -0.3081 -0.1288 8788TIP3 H280988 6.470 3.982 9.779 -0.3512 0.8379 0.1054 8789TIP3 OH280989 2.542 1.920 13.889 0.1082 -0.2717 -0.0106 8789TIP3 H180990 2.596 1.992 13.922 1.1260 0.3552 -2.8131 8789TIP3 H280991 2.453 1.956 13.885 0.0494 -0.1992 1.3920 8790TIP3 OH280992 8.490 0.722 13.953 -0.5937 -0.2111 -0.5162 8790TIP3 H180993 8.545 0.779 13.898 -1.0344 0.9176 0.1828 8790TIP3 H280994 8.402 0.732 13.917 -0.7888 0.0992 0.0378 8791TIP3 OH280995 8.242 6.164 9.457 0.1198 -0.0667 0.3066 8791TIP3 H180996 8.279 6.111 9.528 -1.2366 -2.1369 -0.4362 8791TIP3 H280997 8.163 6.117 9.431 -0.3103 1.5312 -1.4762 8792TIP3 OH280998 2.084 10.450 10.811 0.2369 -0.2852 -0.2852 8792TIP3 H180999 2.170 10.428 10.776 -0.1556 -0.7092 -1.0075 8792TIP3 H281000 2.034 10.480 10.735 -0.3997 -0.5014 0.0398 8793TIP3 OH281001 10.694 0.324 14.540 -0.2783 -0.1143 -0.0402 8793TIP3 H181002 10.776 0.342 14.586 -0.1413 0.9908 -0.6789 8793TIP3 H281003 10.716 0.254 14.479 -0.0771 -0.5349 0.5046 8794TIP3 OH281004 9.594 0.045 8.207 -0.3384 0.0335 0.2232 8794TIP3 H181005 9.525 0.103 8.175 0.2310 0.7339 0.2387 8794TIP3 H281006 9.579 0.039 8.301 -0.1982 0.4318 0.2714 8795TIP3 OH281007 8.768 5.725 13.898 -0.2924 0.1164 -0.3156 8795TIP3 H181008 8.756 5.722 13.803 -0.2277 0.3274 -0.3316 8795TIP3 H281009 8.713 5.798 13.927 2.5184 2.5370 -0.6451 8796TIP3 OH281010 5.831 9.363 11.348 0.2830 -1.0442 -0.2376 8796TIP3 H181011 5.751 9.343 11.299 0.6095 -1.6673 -0.5202 8796TIP3 H281012 5.888 9.288 11.334 1.3191 -0.1771 -0.8601 8797TIP3 OH281013 7.715 4.852 12.747 -0.0260 0.1847 0.0193 8797TIP3 H181014 7.796 4.810 12.718 -0.9801 -0.3954 -1.9613 8797TIP3 H281015 7.647 4.787 12.731 -1.3576 1.8924 -1.7490 8798TIP3 OH281016 3.733 6.599 10.502 0.0783 0.4019 0.0315 8798TIP3 H181017 3.817 6.557 10.483 -0.0499 -0.2768 0.8892 8798TIP3 H281018 3.689 6.604 10.418 0.8845 0.5683 -0.3981 8799TIP3 OH281019 10.959 9.307 12.032 0.0689 0.8536 0.5282 8799TIP3 H181020 10.898 9.292 11.960 0.9605 1.6964 -0.4405 8799TIP3 H281021 10.926 9.386 12.075 -0.4752 0.3390 1.0787 8800TIP3 OH281022 9.896 0.871 10.994 -0.7737 0.3282 -0.2040 8800TIP3 H181023 9.932 0.791 11.032 -0.5635 -0.6306 -2.2634 8800TIP3 H281024 9.969 0.912 10.948 -0.5968 2.3706 1.7306 8801TIP3 OH281025 7.916 6.084 10.750 -0.7736 0.5358 -0.1651 8801TIP3 H181026 7.849 6.132 10.798 -0.7674 0.6480 -0.2657 8801TIP3 H281027 7.877 5.999 10.731 -1.0839 0.7863 -0.6762 8802TIP3 OH281028 6.254 9.812 9.562 0.4290 0.0922 -0.3303 8802TIP3 H181029 6.196 9.764 9.621 0.2696 1.6960 0.8929 8802TIP3 H281030 6.289 9.745 9.503 -2.3345 -1.0092 -0.8974 8803TIP3 OH281031 5.072 10.894 12.096 -0.2310 0.1409 -0.1037 8803TIP3 H181032 5.136 10.886 12.167 -0.2514 0.7267 -0.0113 8803TIP3 H281033 5.047 10.804 12.075 -0.0460 -0.0491 0.4738 8804TIP3 OH281034 4.881 9.335 8.289 -0.2591 0.4572 0.3832 8804TIP3 H181035 4.874 9.412 8.232 -0.9289 -0.4911 -0.8553 8804TIP3 H281036 4.825 9.270 8.248 2.7105 -1.7997 -0.3706 8805TIP3 OH281037 5.273 11.488 8.842 0.2474 0.3626 -0.2503 8805TIP3 H181038 5.304 11.470 8.753 -0.7605 1.0206 -0.7452 8805TIP3 H281039 5.178 11.477 8.838 0.3319 -1.4495 1.2027 8806TIP3 OH281040 8.927 4.683 13.332 -0.1638 0.2327 0.1782 8806TIP3 H181041 8.920 4.726 13.418 -0.8704 -1.3157 0.9420 8806TIP3 H281042 8.853 4.717 13.282 -0.3193 0.4272 0.5379 8807TIP3 OH281043 2.473 3.050 12.035 -0.8197 -0.0841 0.5115 8807TIP3 H181044 2.492 2.966 11.993 0.5287 0.4061 0.0905 8807TIP3 H281045 2.393 3.081 11.992 0.7919 0.6536 -2.1441 8808TIP3 OH281046 10.171 0.600 9.195 -0.5907 0.0586 -0.3331 8808TIP3 H181047 10.160 0.623 9.103 -0.1107 -1.1263 -0.7042 8808TIP3 H281048 10.093 0.549 9.217 -1.5534 1.7609 0.4283 8809TIP3 OH281049 6.927 8.404 14.481 0.2990 -0.1388 -0.1655 8809TIP3 H181050 6.979 8.324 14.470 0.2504 -0.0472 -1.1300 8809TIP3 H281051 6.991 8.474 14.492 0.3605 -0.5123 2.6373 8810TIP3 OH281052 6.438 0.312 13.090 0.6159 0.1488 0.2935 8810TIP3 H181053 6.402 0.236 13.136 -0.8005 1.0715 0.7877 8810TIP3 H281054 6.365 0.345 13.037 0.3939 2.5933 1.9544 8811TIP3 OH281055 3.739 2.408 7.648 -0.1154 0.5638 0.1305 8811TIP3 H181056 3.702 2.496 7.656 -1.2853 0.1498 -0.4832 8811TIP3 H281057 3.752 2.396 7.554 -1.3431 -0.4440 0.0661 8812TIP3 OH281058 7.666 2.936 12.597 -0.3177 0.0420 -0.0905 8812TIP3 H181059 7.671 2.956 12.504 0.1869 -2.1887 -0.5881 8812TIP3 H281060 7.756 2.945 12.629 -0.1940 -0.7373 -0.1916 8813TIP3 OH281061 8.477 4.381 10.287 0.0287 -0.3339 0.0757 8813TIP3 H181062 8.522 4.320 10.229 -0.2718 0.2471 -0.7794 8813TIP3 H281063 8.539 4.453 10.299 0.9505 -1.3685 2.1834 8814TIP3 OH281064 10.368 2.060 11.845 -0.6564 0.2368 0.1472 8814TIP3 H181065 10.364 2.069 11.750 0.0034 0.7417 0.1620 8814TIP3 H281066 10.385 2.149 11.877 1.2676 -0.2536 0.5997 8815TIP3 OH281067 3.586 2.779 11.480 0.1080 0.2121 0.1073 8815TIP3 H181068 3.587 2.830 11.561 0.0969 0.5192 -0.0877 8815TIP3 H281069 3.676 2.751 11.468 0.4278 1.4745 -0.6044 8816TIP3 OH281070 1.194 4.695 12.271 -0.4002 -0.2042 0.0083 8816TIP3 H181071 1.274 4.662 12.313 -0.0212 -0.6561 -1.0144 8816TIP3 H281072 1.198 4.790 12.283 0.1323 -0.2552 0.2555 8817TIP3 OH281073 9.158 2.006 10.178 0.1278 0.0097 -0.2992 8817TIP3 H181074 9.122 2.044 10.259 1.6592 -0.1421 0.4881 8817TIP3 H281075 9.193 1.921 10.205 -1.2699 -1.0277 -1.5978 8818TIP3 OH281076 5.841 8.979 8.000 0.9705 -0.4000 0.4250 8818TIP3 H181077 5.764 8.933 7.967 0.3849 0.2863 0.8006 8818TIP3 H281078 5.812 9.019 8.082 1.3121 1.0157 -0.1072 8819TIP3 OH281079 3.484 9.347 11.911 0.0498 0.8342 -0.0144 8819TIP3 H181080 3.509 9.269 11.861 0.3742 0.5069 0.6514 8819TIP3 H281081 3.567 9.386 11.938 -0.1192 0.6547 0.8025 8820TIP3 OH281082 -0.016 1.311 11.073 0.6886 -0.1034 0.7485 8820TIP3 H181083 -0.017 1.218 11.093 2.5427 -0.0227 1.4481 8820TIP3 H281084 0.047 1.319 11.001 -0.8431 0.4194 -0.5955 8821TIP3 OH281085 8.797 8.785 9.380 -0.1313 -0.0957 0.0180 8821TIP3 H181086 8.766 8.758 9.466 1.2587 -1.4090 0.1582 8821TIP3 H281087 8.736 8.744 9.318 -1.5276 1.3956 0.3370 8822TIP3 OH281088 2.297 8.177 12.107 0.4510 -0.0311 -0.0200 8822TIP3 H181089 2.247 8.211 12.033 -0.9379 -0.3381 0.7374 8822TIP3 H281090 2.298 8.083 12.094 0.6835 -0.0416 0.0704 8823TIP3 OH281091 1.355 11.041 13.584 0.4825 -0.5010 0.0623 8823TIP3 H181092 1.340 11.109 13.518 -1.0383 -0.0315 0.8135 8823TIP3 H281093 1.421 10.983 13.546 -1.7927 -1.4624 -2.7813 8824TIP3 OH281094 2.317 5.370 9.899 0.1614 0.4448 0.0383 8824TIP3 H181095 2.357 5.456 9.903 -2.1807 1.8054 -2.5718 8824TIP3 H281096 2.227 5.383 9.928 -0.0537 -1.2897 0.3002 8825TIP3 OH281097 3.711 0.222 9.146 0.1577 0.5013 -0.3553 8825TIP3 H181098 3.617 0.207 9.148 -0.0119 1.2905 -1.4054 8825TIP3 H281099 3.723 0.290 9.080 1.4738 0.3627 -0.2887 8826TIP3 OH281100 4.162 4.556 13.318 0.1437 0.2621 0.4582 8826TIP3 H181101 4.123 4.642 13.300 0.0359 -0.1910 -1.7812 8826TIP3 H281102 4.232 4.548 13.254 -0.1021 -1.4854 0.3719 8827TIP3 OH281103 1.833 7.499 15.180 -0.0010 0.3195 -0.0722 8827TIP3 H181104 1.842 7.584 15.138 0.2997 0.4160 0.1863 8827TIP3 H281105 1.739 7.483 15.181 -0.1257 1.0163 0.5976 8828TIP3 OH281106 9.674 2.747 10.365 0.4852 -0.0963 0.0091 8828TIP3 H181107 9.588 2.747 10.406 0.6596 -4.0257 0.7993 8828TIP3 H281108 9.658 2.715 10.276 0.9360 1.5494 -0.7108 8829TIP3 OH281109 2.287 11.054 8.651 -0.1320 0.1483 -0.1102 8829TIP3 H181110 2.346 10.989 8.613 -0.4827 0.0886 -0.5527 8829TIP3 H281111 2.344 11.108 8.707 -0.0714 -1.4250 1.4434 8830TIP3 OH281112 2.851 10.728 8.908 -0.6498 -0.1555 -0.0729 8830TIP3 H181113 2.896 10.654 8.869 -1.0907 0.2662 -1.4809 8830TIP3 H281114 2.918 10.796 8.917 -0.3224 -0.6045 0.8860 8831TIP3 OH281115 5.100 2.544 13.513 0.3067 -0.2511 0.2673 8831TIP3 H181116 5.168 2.479 13.494 0.5387 0.4687 -1.5659 8831TIP3 H281117 5.148 2.623 13.538 0.0454 -0.4528 1.4973 8832TIP3 OH281118 3.319 0.016 9.658 -0.1765 -0.0922 0.7316 8832TIP3 H181119 3.277 0.041 9.575 2.3095 -0.9056 -0.8682 8832TIP3 H281120 3.396 0.073 9.664 0.3388 -0.8748 1.8628 8833TIP3 OH281121 10.071 2.738 12.771 0.0630 0.5304 -0.3788 8833TIP3 H181122 9.987 2.779 12.790 0.2668 0.7038 0.1560 8833TIP3 H281123 10.136 2.796 12.811 0.4482 0.4514 -0.8742 8834TIP3 OH281124 1.664 6.647 7.546 -0.3177 0.1467 0.4295 8834TIP3 H181125 1.743 6.595 7.532 1.3043 1.7838 2.6482 8834TIP3 H281126 1.621 6.604 7.620 -1.3346 -0.4796 -0.4922 8835TIP3 OH281127 10.118 0.863 8.445 0.4729 -0.0580 -0.1145 8835TIP3 H181128 10.055 0.910 8.500 -0.5208 -1.1099 -0.3217 8835TIP3 H281129 10.192 0.846 8.503 -0.6109 -1.2541 0.9832 8836TIP3 OH281130 4.292 1.532 9.041 -1.0665 -0.9075 0.1209 8836TIP3 H181131 4.210 1.560 9.000 -0.5961 0.3948 0.0096 8836TIP3 H281132 4.356 1.596 9.011 -0.4681 -0.5689 1.9743 8837TIP3 OH281133 1.732 5.400 8.245 0.1965 -0.4884 0.1296 8837TIP3 H181134 1.769 5.422 8.331 1.1675 0.2865 -0.4533 8837TIP3 H281135 1.700 5.311 8.254 -0.1832 -0.2367 1.4457 8838TIP3 OH281136 5.828 3.782 14.584 0.0056 0.3638 -0.1641 8838TIP3 H181137 5.736 3.772 14.610 0.6351 -2.2009 1.4996 8838TIP3 H281138 5.863 3.847 14.645 0.0464 -1.2530 1.6545 8839TIP3 OH281139 1.888 8.864 8.027 0.5538 0.6878 0.2926 8839TIP3 H181140 1.905 8.890 7.937 0.6134 0.4578 0.2375 8839TIP3 H281141 1.909 8.770 8.030 -2.4712 -0.1162 -0.2620 8840TIP3 OH281142 5.851 5.517 13.253 -0.0693 -0.1491 -0.3385 8840TIP3 H181143 5.836 5.443 13.194 -1.0803 2.0586 -3.0647 8840TIP3 H281144 5.770 5.524 13.303 0.5271 -1.6168 0.9109 8841TIP3 OH281145 9.048 5.339 15.161 -0.6719 -0.1219 -0.4264 8841TIP3 H181146 9.042 5.325 15.066 -0.8936 0.0643 -0.4395 8841TIP3 H281147 9.042 5.434 15.172 -3.3226 -0.2673 -0.0488 8842TIP3 OH281148 0.816 1.881 11.368 -0.1319 -0.2774 0.1844 8842TIP3 H181149 0.879 1.828 11.415 0.0957 -0.7786 -0.6523 8842TIP3 H281150 0.835 1.865 11.275 0.2861 1.6706 -0.1237 8843TIP3 OH281151 5.574 6.757 9.146 0.0739 -0.1091 0.6825 8843TIP3 H181152 5.513 6.712 9.087 -0.0638 -0.1240 0.8349 8843TIP3 H281153 5.548 6.849 9.142 -0.2544 -0.1801 1.0965 8844TIP3 OH281154 5.492 1.711 14.427 0.1120 0.3194 0.5968 8844TIP3 H181155 5.552 1.640 14.449 -0.0557 0.4567 1.5072 8844TIP3 H281156 5.448 1.680 14.348 -0.5602 -0.9843 1.4415 8845TIP3 OH281157 9.309 10.580 8.152 0.4659 0.3127 0.0136 8845TIP3 H181158 9.231 10.617 8.192 0.4545 0.5217 -0.2060 8845TIP3 H281159 9.282 10.493 8.121 -0.0081 0.8536 -1.1509 8846TIP3 OH281160 5.746 0.302 10.470 0.1280 -0.1757 -0.5152 8846TIP3 H181161 5.779 0.216 10.444 1.6597 -0.0388 0.7797 8846TIP3 H281162 5.657 0.306 10.436 -0.0338 -2.3464 -0.4496 8847TIP3 OH281163 10.442 2.918 11.949 -0.4357 0.2873 -0.2724 8847TIP3 H181164 10.520 2.943 11.899 1.4838 -0.0426 2.3654 8847TIP3 H281165 10.369 2.943 11.893 1.4986 -0.9731 -3.6804 8848TIP3 OH281166 3.477 1.459 7.964 -0.5366 0.7308 -0.3905 8848TIP3 H181167 3.552 1.434 7.910 -1.7347 1.1075 -2.2976 8848TIP3 H281168 3.489 1.409 8.045 3.0613 2.5765 0.4272 8849TIP3 OH281169 1.235 10.139 12.918 0.0906 -0.2839 -0.2014 8849TIP3 H181170 1.202 10.058 12.881 0.3735 0.2621 -1.7468 8849TIP3 H281171 1.330 10.127 12.923 0.0651 -0.3059 0.2027 8850TIP3 OH281172 8.295 6.443 8.285 -0.2465 -0.3161 0.5610 8850TIP3 H181173 8.347 6.512 8.327 0.4303 -2.0139 2.6885 8850TIP3 H281174 8.216 6.437 8.337 -1.1074 -0.0332 -0.6624 8851TIP3 OH281175 7.023 3.076 11.166 -0.0224 -0.7840 -0.4362 8851TIP3 H181176 7.066 3.000 11.128 -1.8043 -1.1523 -1.8362 8851TIP3 H281177 6.942 3.085 11.116 -0.2329 1.5628 0.2312 8852TIP3 OH281178 2.456 0.485 9.253 -0.6643 -0.1612 -0.3042 8852TIP3 H181179 2.360 0.477 9.250 -0.9311 1.3027 1.7463 8852TIP3 H281180 2.488 0.405 9.213 -2.7686 -1.1642 -0.1217 8853TIP3 OH281181 5.250 11.045 14.104 -0.0607 -0.6380 -0.3755 8853TIP3 H181182 5.309 10.978 14.137 0.8775 0.5034 0.3344 8853TIP3 H281183 5.289 11.128 14.131 -0.1532 0.3131 -2.8483 8854TIP3 OH281184 5.458 7.205 12.311 -0.3381 -0.0067 -0.3213 8854TIP3 H181185 5.397 7.278 12.325 0.0967 0.1143 1.1004 8854TIP3 H281186 5.401 7.128 12.304 -0.6746 -0.1568 2.7806 8855TIP3 OH281187 9.736 10.881 12.663 -0.1055 0.2436 0.0839 8855TIP3 H181188 9.828 10.871 12.687 0.0264 0.8686 -0.1267 8855TIP3 H281189 9.738 10.912 12.572 -0.5558 -0.6558 -0.2473 8856TIP3 OH281190 4.219 1.111 7.235 0.0291 -0.0092 -0.1239 8856TIP3 H181191 4.164 1.119 7.312 -0.4063 -0.6091 -0.3644 8856TIP3 H281192 4.158 1.094 7.163 0.5103 -0.5927 -0.4050 8857TIP3 OH281193 8.333 0.044 7.459 0.2652 0.0898 0.0354 8857TIP3 H181194 8.270 0.020 7.392 1.4412 -0.2149 -1.0052 8857TIP3 H281195 8.287 0.031 7.542 -1.1856 0.3828 -0.6890 8858TIP3 OH281196 3.569 2.708 15.422 0.0017 0.5314 -0.4105 8858TIP3 H181197 3.535 2.620 15.407 0.6521 0.2842 -0.4466 8858TIP3 H281198 3.659 2.695 15.451 0.2624 1.2032 -0.8922 8859TIP3 OH281199 3.028 10.028 8.718 -0.1669 0.3172 0.0978 8859TIP3 H181200 3.057 10.043 8.628 -0.2869 -1.5495 -0.3043 8859TIP3 H281201 3.095 9.971 8.756 -1.9074 -2.0146 -0.0565 8860TIP3 OH281202 9.661 0.200 9.111 0.1204 -0.2905 -0.8215 8860TIP3 H181203 9.717 0.139 9.158 -1.1914 -2.0989 -1.4866 8860TIP3 H281204 9.654 0.276 9.169 -0.9493 -2.1645 1.7109 8861TIP3 OH281205 9.802 11.579 9.255 -0.8284 -0.1072 -0.4622 8861TIP3 H181206 9.780 11.493 9.291 -0.3000 -0.1972 -0.3360 8861TIP3 H281207 9.797 11.639 9.329 -0.6605 -0.1290 -0.4316 8862TIP3 OH281208 5.130 2.583 8.144 -0.0092 0.2342 0.1553 8862TIP3 H181209 5.106 2.669 8.111 1.9851 0.8165 0.1159 8862TIP3 H281210 5.153 2.532 8.066 -0.5333 -0.1395 0.2356 8863TIP3 OH281211 0.021 6.049 12.868 -0.1842 0.0704 0.0536 8863TIP3 H181212 -0.058 6.043 12.923 -0.4120 -0.1326 -0.2923 8863TIP3 H281213 0.088 6.004 12.919 -0.5290 -0.6014 -0.0728 8864TIP3 OH281214 0.754 10.989 8.490 -0.0640 -0.3715 0.0040 8864TIP3 H181215 0.690 11.058 8.473 0.6498 0.2646 -0.1323 8864TIP3 H281216 0.712 10.934 8.556 -0.6228 0.2225 0.1542 8865TIP3 OH281217 5.228 1.499 10.511 0.2852 -0.1831 -0.6541 8865TIP3 H181218 5.180 1.575 10.477 -0.7599 -0.1812 0.7386 8865TIP3 H281219 5.181 1.475 10.591 1.6041 -1.2687 -0.1719 8866TIP3 OH281220 8.808 5.417 14.389 -0.2707 0.0776 0.1551 8866TIP3 H181221 8.805 5.483 14.320 1.2925 0.8797 0.8027 8866TIP3 H281222 8.791 5.467 14.469 -3.4657 -1.0420 0.3252 8867TIP3 OH281223 7.095 2.326 12.703 -0.0435 0.4943 0.0276 8867TIP3 H181224 7.135 2.272 12.635 -0.9242 -0.5909 0.3406 8867TIP3 H281225 7.169 2.363 12.751 0.6214 -1.1059 0.3161 8868TIP3 OH281226 2.984 2.374 11.940 -0.0805 -0.0627 0.4394 8868TIP3 H181227 3.024 2.416 11.864 0.5386 -0.4766 0.5291 8868TIP3 H281228 2.986 2.281 11.920 -2.0471 -0.0386 -0.0508 8869TIP3 OH281229 5.094 0.716 9.197 0.1317 -0.2692 -0.2689 8869TIP3 H181230 5.180 0.705 9.237 0.5537 -0.0820 -1.1005 8869TIP3 H281231 5.112 0.751 9.110 -0.9244 2.5229 0.5307 8870TIP3 OH281232 3.028 11.156 7.693 -0.1338 0.2376 -0.2404 8870TIP3 H181233 3.005 11.078 7.744 1.2187 -0.9585 -1.3472 8870TIP3 H281234 3.008 11.133 7.602 0.1327 1.2488 -0.5743 8871TIP3 OH281235 10.067 10.647 11.873 -0.1214 -0.1158 -0.2969 8871TIP3 H181236 10.122 10.576 11.907 -2.0432 -1.1424 0.8980 8871TIP3 H281237 10.025 10.683 11.951 -0.4398 1.2528 -1.0745 8872TIP3 OH281238 2.967 2.567 8.084 0.3300 0.3634 -0.1009 8872TIP3 H181239 2.972 2.662 8.098 -0.4856 0.2568 1.0723 8872TIP3 H281240 3.044 2.532 8.128 -0.0870 0.3762 0.6505 8873TIP3 OH281241 9.799 0.358 11.210 0.4241 0.1343 0.2450 8873TIP3 H181242 9.825 0.308 11.287 -1.7756 0.1096 1.0344 8873TIP3 H281243 9.718 0.317 11.180 0.6885 0.7742 -1.4986 8874TIP3 OH281244 5.105 0.610 14.756 0.1232 -0.4374 -0.3601 8874TIP3 H181245 5.181 0.594 14.811 0.5650 -0.3026 -0.9263 8874TIP3 H281246 5.136 0.597 14.667 -0.7651 -1.3639 -0.5495 8875TIP3 OH281247 6.709 5.109 8.921 0.3856 0.8089 0.3071 8875TIP3 H181248 6.693 5.149 9.006 -1.1265 1.5030 -0.2697 8875TIP3 H281249 6.703 5.182 8.859 -2.5653 -0.2338 -0.7897 8876TIP3 OH281250 4.188 9.131 8.707 0.3630 0.1144 0.2022 8876TIP3 H181251 4.220 9.221 8.711 -0.6839 0.5423 -0.7473 8876TIP3 H281252 4.235 9.086 8.778 1.5503 1.1837 0.1299 8877TIP3 OH281253 8.453 11.212 10.627 0.8505 0.6071 0.5631 8877TIP3 H181254 8.416 11.239 10.543 4.4630 2.6119 -0.6293 8877TIP3 H281255 8.426 11.281 10.688 -1.8930 -0.9221 1.2454 8878TIP3 OH281256 1.531 1.549 12.207 -0.3934 -0.2664 0.1672 8878TIP3 H181257 1.560 1.541 12.116 -3.3321 -1.0992 -0.8209 8878TIP3 H281258 1.581 1.481 12.253 -0.9352 -1.8856 -1.4766 8879TIP3 OH281259 1.847 9.352 11.216 0.4283 0.2459 0.1793 8879TIP3 H181260 1.768 9.314 11.257 0.7785 1.2473 1.9068 8879TIP3 H281261 1.821 9.368 11.125 -0.7066 -1.2460 0.1877 8880TIP3 OH281262 7.298 7.271 11.332 -0.1893 0.0461 -0.0205 8880TIP3 H181263 7.297 7.264 11.427 0.3016 0.1754 -0.0029 8880TIP3 H281264 7.274 7.183 11.301 0.0507 -0.1064 0.2221 8881TIP3 OH281265 3.816 3.434 7.796 0.5191 0.1834 0.3186 8881TIP3 H181266 3.772 3.426 7.880 1.9184 0.2016 1.0735 8881TIP3 H281267 3.816 3.345 7.760 -0.3723 0.2347 0.1630 8882TIP3 OH281268 8.190 8.831 7.533 -0.3421 0.5399 -0.4658 8882TIP3 H181269 8.154 8.751 7.497 -0.2970 0.5186 -0.4644 8882TIP3 H281270 8.240 8.803 7.610 -0.3285 0.5695 -0.4634 8883TIP3 OH281271 10.025 0.534 11.427 0.5493 0.1583 0.4734 8883TIP3 H181272 9.978 0.618 11.424 -0.9883 -0.6698 0.3466 8883TIP3 H281273 10.117 0.559 11.433 0.1204 1.8578 0.6710 8884TIP3 OH281274 9.818 7.234 12.780 -0.1876 0.3171 0.6010 8884TIP3 H181275 9.887 7.290 12.744 -0.0388 -0.5126 -0.4213 8884TIP3 H281276 9.736 7.281 12.761 -0.2172 -0.6152 -1.8785 8885TIP3 OH281277 1.863 4.480 11.149 -0.1179 0.7970 0.3585 8885TIP3 H181278 1.940 4.531 11.175 0.9922 -0.5498 -0.1634 8885TIP3 H281279 1.863 4.405 11.209 0.4854 -0.5404 -1.2540 8886TIP3 OH281280 11.329 6.421 14.140 0.4853 -0.0404 0.2754 8886TIP3 H181281 11.383 6.435 14.062 0.0276 1.0946 0.1418 8886TIP3 H281282 11.346 6.330 14.165 2.2561 0.2138 0.0907 8887TIP3 OH281283 8.155 1.030 9.226 0.1554 0.3221 -0.2557 8887TIP3 H181284 8.089 0.967 9.198 -0.4695 1.4279 -1.4088 8887TIP3 H281285 8.231 1.011 9.171 0.5108 -0.3934 0.4688 8888TIP3 OH281286 3.965 0.072 11.226 0.1436 0.4226 0.1861 8888TIP3 H181287 3.949 -0.022 11.229 0.5068 0.3540 0.0267 8888TIP3 H281288 4.025 0.084 11.153 1.1460 0.6154 1.0047 8889TIP3 OH281289 10.875 2.902 7.338 0.1196 0.4530 0.5485 8889TIP3 H181290 10.855 2.885 7.430 -0.0678 0.7327 0.5602 8889TIP3 H281291 10.965 2.870 7.326 -0.5889 -1.6355 0.2945 8890TIP3 OH281292 0.169 1.976 9.026 0.2057 -0.0429 -0.0153 8890TIP3 H181293 0.239 1.981 8.960 0.4094 0.2325 0.2171 8890TIP3 H281294 0.216 1.970 9.110 -0.0496 0.7065 0.1852 8891TIP3 OH281295 0.789 5.170 10.744 -0.0461 -0.5573 -0.1190 8891TIP3 H181296 0.814 5.183 10.836 -0.3949 2.9535 -0.3793 8891TIP3 H281297 0.718 5.107 10.747 -0.4284 -0.1080 2.1165 8892TIP3 OH281298 0.345 4.288 8.204 0.8049 0.3335 -0.4318 8892TIP3 H181299 0.378 4.343 8.133 1.4555 0.3437 -0.1286 8892TIP3 H281300 0.262 4.328 8.229 0.7012 0.4817 -1.0084 8893TIP3 OH281301 3.727 5.792 10.556 0.2134 0.0925 0.0895 8893TIP3 H181302 3.662 5.725 10.580 0.2181 0.3748 0.9443 8893TIP3 H281303 3.687 5.875 10.585 0.3600 0.4223 -0.6398 8894TIP3 OH281304 6.057 7.257 8.617 0.0523 -0.0048 0.5097 8894TIP3 H181305 6.062 7.199 8.693 -0.2794 -2.7826 -1.4315 8894TIP3 H281306 5.977 7.309 8.633 0.3058 -0.0850 2.2847 8895TIP3 OH281307 6.190 2.607 10.898 0.1537 -0.0524 -0.0278 8895TIP3 H181308 6.169 2.536 10.837 2.4072 -0.6969 -0.1459 8895TIP3 H281309 6.233 2.673 10.844 0.2993 0.2964 0.5064 8896TIP3 OH281310 10.103 0.202 9.824 -0.3218 -0.4589 0.1656 8896TIP3 H181311 10.174 0.146 9.854 -0.1201 -0.3418 -0.0875 8896TIP3 H281312 10.126 0.289 9.856 0.7649 0.0015 -1.7043 8897TIP3 OH281313 3.170 8.405 9.142 0.2392 -0.4351 -0.1438 8897TIP3 H181314 3.229 8.479 9.124 0.2864 0.0080 1.6244 8897TIP3 H281315 3.129 8.428 9.225 -0.5546 -1.9257 -0.1003 8898TIP3 OH281316 5.867 10.542 8.453 -1.3165 -0.2137 0.4804 8898TIP3 H181317 5.900 10.631 8.462 2.4661 -1.1460 -1.8093 8898TIP3 H281318 5.879 10.502 8.539 -2.9199 1.3297 1.4825 8899TIP3 OH281319 5.660 7.217 13.988 -0.2036 0.2277 -0.6192 8899TIP3 H181320 5.603 7.263 13.927 0.1776 0.3419 -0.8905 8899TIP3 H281321 5.626 7.240 14.075 0.2757 1.3992 -0.7325 8900TIP3 OH281322 1.185 3.903 9.546 -0.4537 -0.2235 0.2164 8900TIP3 H181323 1.263 3.917 9.599 0.4418 -0.9295 -0.8933 8900TIP3 H281324 1.130 3.980 9.565 0.3542 0.1215 1.2483 8901TIP3 OH281325 9.340 5.555 13.323 -0.3375 0.0986 -1.1482 8901TIP3 H181326 9.378 5.535 13.408 -2.6228 0.8267 0.1340 8901TIP3 H281327 9.365 5.645 13.305 0.3679 -0.1417 -1.3914 8902TIP3 OH281328 11.536 5.200 11.335 0.5191 0.0781 -0.0785 8902TIP3 H181329 11.610 5.189 11.394 0.5666 0.0765 -0.1396 8902TIP3 H281330 11.570 5.174 11.249 0.1300 -1.0622 0.0918 8903TIP3 OH281331 1.603 9.250 11.333 0.2058 0.7565 0.0616 8903TIP3 H181332 1.551 9.179 11.295 -0.6489 -0.2284 2.7743 8903TIP3 H281333 1.539 9.319 11.351 0.0520 0.1902 1.9113 8904TIP3 OH281334 8.828 9.281 11.409 0.3681 0.3040 -0.4758 8904TIP3 H181335 8.893 9.350 11.402 0.6846 0.0321 -0.2064 8904TIP3 H281336 8.763 9.315 11.470 -0.5975 1.2448 -1.9583 8905TIP3 OH281337 9.548 11.049 6.978 -0.0184 0.0607 0.2113 8905TIP3 H181338 9.495 10.992 6.922 -0.3721 0.9301 -0.3728 8905TIP3 H281339 9.636 11.012 6.974 0.8597 1.9468 -3.7926 8906TIP3 OH281340 6.304 6.021 10.235 -0.5715 0.5621 0.7995 8906TIP3 H181341 6.360 6.083 10.190 -0.2236 -0.8118 -0.7718 8906TIP3 H281342 6.343 5.935 10.217 -3.0176 -0.4300 -0.1848 8907TIP3 OH281343 4.579 0.272 10.853 0.4722 0.3246 -0.1236 8907TIP3 H181344 4.657 0.326 10.866 -0.9404 2.6275 -0.6415 8907TIP3 H281345 4.556 0.285 10.760 -0.6245 -0.1420 0.0656 8908TIP3 OH281346 8.011 11.571 9.344 0.2907 0.7058 0.2420 8908TIP3 H181347 8.091 11.601 9.301 1.1322 0.7084 1.7418 8908TIP3 H281348 8.038 11.549 9.433 -1.1401 -0.4716 0.4339 8909TIP3 OH281349 2.495 7.293 21.815 0.0409 0.2719 0.6554 8909TIP3 H181350 2.504 7.384 21.843 1.4625 0.4809 -0.3610 8909TIP3 H281351 2.563 7.247 21.865 1.5122 0.3678 -1.1807 8910TIP3 OH281352 6.619 7.053 7.719 -0.1377 0.4401 0.0293 8910TIP3 H181353 6.595 7.138 7.682 -1.3443 -0.7204 -2.0756 8910TIP3 H281354 6.548 7.031 7.778 -0.9260 0.0094 -1.0402 8911TIP3 OH281355 5.903 6.759 12.841 -0.1402 0.7316 0.3780 8911TIP3 H181356 5.821 6.808 12.850 0.2700 1.2905 1.2193 8911TIP3 H281357 5.890 6.704 12.764 -1.1140 1.1896 0.2030 8912TIP3 OH281358 7.201 9.888 10.045 0.1514 0.2874 -0.2168 8912TIP3 H181359 7.286 9.878 10.088 -1.8696 -0.0201 4.3179 8912TIP3 H281360 7.169 9.973 10.073 -1.5224 -0.0865 -0.8085 8913TIP3 OH281361 1.421 3.551 9.618 0.2172 -0.4337 -0.6533 8913TIP3 H181362 1.478 3.622 9.590 0.2646 0.1003 0.7647 8913TIP3 H281363 1.341 3.562 9.566 0.4363 0.3158 -0.8332 8914TIP3 OH281364 7.921 0.541 14.384 -0.4203 -0.4295 0.5982 8914TIP3 H181365 7.954 0.451 14.380 -0.2992 -0.4587 1.7371 8914TIP3 H281366 7.837 0.537 14.337 0.2659 -0.7893 -0.6304 8915TIP3 OH281367 8.748 0.948 21.690 -0.1149 0.1459 0.3256 8915TIP3 H181368 8.737 1.016 21.757 -2.9119 -0.1742 0.2936 8915TIP3 H281369 8.748 0.996 21.607 2.5133 0.4590 0.4221 8916TIP3 OH281370 10.821 0.326 8.377 0.2532 0.0851 0.3320 8916TIP3 H181371 10.834 0.238 8.412 -0.3934 -0.4273 -0.6817 8916TIP3 H281372 10.743 0.358 8.422 -0.3710 -0.4359 -0.3628 8917TIP3 OH281373 3.534 3.750 13.427 -0.4241 -0.0433 0.6763 8917TIP3 H181374 3.594 3.819 13.455 0.1023 -0.2683 0.1385 8917TIP3 H281375 3.536 3.754 13.331 0.0887 -1.1949 0.6188 8918TIP3 OH281376 5.973 2.951 10.180 0.7538 -0.4819 0.2513 8918TIP3 H181377 5.957 2.998 10.098 -0.4817 1.3304 1.4449 8918TIP3 H281378 6.036 3.006 10.227 -0.4265 -0.1552 1.5251 8919TIP3 OH281379 11.093 1.603 11.729 -0.3678 0.4214 0.0388 8919TIP3 H181380 11.053 1.611 11.816 -0.6597 -0.3346 -0.0158 8919TIP3 H281381 11.118 1.510 11.723 0.5856 0.6935 -0.2861 8920TIP3 OH281382 7.236 5.702 12.387 -0.9616 -0.1171 0.2842 8920TIP3 H181383 7.208 5.731 12.301 -0.0659 2.1672 0.6992 8920TIP3 H281384 7.165 5.728 12.446 -0.4934 0.5485 0.5622 8921TIP3 OH281385 4.309 0.864 7.303 0.1548 0.5196 -0.1308 8921TIP3 H181386 4.226 0.847 7.348 2.0097 -1.4114 2.9376 8921TIP3 H281387 4.299 0.951 7.266 -3.0733 0.5076 0.4340 8922TIP3 OH281388 5.930 0.680 9.954 0.0822 0.3312 0.4794 8922TIP3 H181389 5.896 0.733 9.882 -0.2521 0.3764 0.6713 8922TIP3 H281390 6.002 0.631 9.915 -1.6953 -1.6121 -0.5900 8923TIP3 OH281391 4.978 6.670 11.972 0.3994 -0.6312 0.5370 8923TIP3 H181392 4.904 6.659 12.032 1.2475 0.3472 1.8428 8923TIP3 H281393 5.033 6.736 12.015 0.7284 0.6325 -1.6593 8924TIP3 OH281394 5.212 11.200 10.348 0.3761 -0.6929 -0.3812 8924TIP3 H181395 5.251 11.118 10.378 1.4621 -0.1967 -0.4128 8924TIP3 H281396 5.286 11.258 10.331 -0.3430 0.0348 -1.1440 8925TIP3 OH281397 2.872 8.145 3.397 -0.6511 -0.3204 0.1731 8925TIP3 H181398 2.795 8.096 3.369 -0.3314 -0.3663 -0.6513 8925TIP3 H281399 2.946 8.099 3.357 -0.2079 -0.1611 0.7917 8926TIP3 OH281400 3.838 1.370 15.032 0.2007 -0.2750 -0.5613 8926TIP3 H181401 3.892 1.399 14.958 0.1995 0.5458 -0.2434 8926TIP3 H281402 3.778 1.306 14.993 0.0023 0.3668 -1.3343 8927TIP3 OH281403 2.452 11.012 11.710 0.5595 0.0404 -0.1800 8927TIP3 H181404 2.536 11.025 11.666 -0.1212 1.8317 -1.0575 8927TIP3 H281405 2.439 11.092 11.761 -0.4479 -0.3634 0.2262 8928TIP3 OH281406 6.254 5.127 13.281 -0.5587 0.0370 -0.0581 8928TIP3 H181407 6.333 5.119 13.333 -1.8794 0.5458 2.1323 8928TIP3 H281408 6.236 5.037 13.252 1.2221 0.0280 -1.3497 8929TIP3 OH281409 4.495 4.132 10.685 0.3528 0.0811 0.0897 8929TIP3 H181410 4.490 4.114 10.779 -2.2936 1.3857 0.3238 8929TIP3 H281411 4.573 4.186 10.675 1.0974 -0.7113 1.4108 8930TIP3 OH281412 7.723 3.031 9.327 -0.9593 0.2958 0.2345 8930TIP3 H181413 7.782 3.041 9.252 -0.4750 0.3096 0.6143 8930TIP3 H281414 7.701 3.121 9.351 -2.7440 0.2917 -1.1433 8931TIP3 OH281415 6.755 11.178 14.698 0.0018 0.1692 -0.3084 8931TIP3 H181416 6.844 11.200 14.672 0.0640 0.1115 -0.1431 8931TIP3 H281417 6.756 11.183 14.793 0.0255 -0.6014 -0.2684 8932TIP3 OH281418 2.316 2.441 11.441 0.5061 0.4690 0.1460 8932TIP3 H181419 2.354 2.520 11.403 -0.5192 1.3997 0.9992 8932TIP3 H281420 2.367 2.424 11.520 1.5079 -0.4557 -0.6661 8933TIP3 OH281421 7.654 4.972 8.706 -0.3304 -0.2314 0.2503 8933TIP3 H181422 7.702 5.001 8.784 -1.2779 0.8441 0.4642 8933TIP3 H281423 7.583 5.035 8.697 -0.6925 -0.7880 -1.0539 8934TIP3 OH281424 2.030 8.195 12.439 -0.2950 -0.9913 -0.1091 8934TIP3 H181425 2.114 8.223 12.402 0.1404 -0.8318 0.9493 8934TIP3 H281426 1.988 8.145 12.369 -0.3147 0.7933 -1.4423 8935TIP3 OH281427 9.963 3.188 10.169 -0.1771 0.1213 0.3432 8935TIP3 H181428 10.053 3.212 10.193 -0.5588 0.7541 1.1757 8935TIP3 H281429 9.916 3.185 10.252 -1.7488 3.1609 -0.2883 8936TIP3 OH281430 8.508 11.491 10.691 0.3083 -0.2710 -0.1784 8936TIP3 H181431 8.424 11.523 10.724 -0.1951 -0.6189 -1.0942 8936TIP3 H281432 8.504 11.505 10.596 1.8407 0.9917 -0.0955 8937TIP3 OH281433 4.092 9.304 11.505 0.1619 0.5976 -0.0565 8937TIP3 H181434 4.024 9.247 11.540 -1.0277 1.3842 -0.9758 8937TIP3 H281435 4.067 9.316 11.413 1.8989 0.4153 -0.5805 8938TIP3 OH281436 9.302 3.315 9.746 0.0993 -0.0044 0.8094 8938TIP3 H181437 9.295 3.312 9.651 -0.0369 -0.4220 0.8279 8938TIP3 H281438 9.221 3.275 9.777 1.1669 -2.1321 1.0680 8939TIP3 OH281439 7.408 11.319 12.402 -0.1976 0.0590 -0.4444 8939TIP3 H181440 7.355 11.242 12.424 -0.1827 -0.4847 -2.1328 8939TIP3 H281441 7.366 11.353 12.322 0.0870 1.5206 0.0196 8940TIP3 OH281442 3.728 1.269 12.403 0.3893 0.4180 -0.6796 8940TIP3 H181443 3.806 1.321 12.385 0.4072 0.2293 -1.1483 8940TIP3 H281444 3.676 1.275 12.323 0.2386 -0.0243 -0.6148 8941TIP3 OH281445 8.378 0.991 11.989 0.3422 0.2390 0.1426 8941TIP3 H181446 8.444 1.059 11.980 -0.4392 0.8809 -1.0457 8941TIP3 H281447 8.413 0.916 11.941 0.2571 0.5450 -0.3980 8942TIP3 OH281448 10.867 10.191 8.979 -0.1594 0.2973 0.2511 8942TIP3 H181449 10.860 10.196 9.075 -0.4277 0.1330 0.2445 8942TIP3 H281450 10.946 10.140 8.963 -0.2293 0.1397 0.3933 8943TIP3 OH281451 5.976 5.764 13.831 0.5955 -0.3934 0.0145 8943TIP3 H181452 6.033 5.832 13.867 0.8386 0.5878 -2.0826 8943TIP3 H281453 5.891 5.782 13.870 0.8503 0.5834 0.1606 8944TIP3 OH281454 9.787 5.150 10.744 -0.2855 0.0303 -0.0712 8944TIP3 H181455 9.825 5.197 10.669 -0.5673 -2.0295 -1.6077 8944TIP3 H281456 9.856 5.090 10.771 -1.3842 -1.8267 -1.1310 8945TIP3 OH281457 4.209 10.171 13.973 -0.1337 -0.0920 0.1627 8945TIP3 H181458 4.224 10.136 13.885 -0.4005 -0.6885 0.3490 8945TIP3 H281459 4.295 10.199 14.003 -0.0655 0.2430 -0.3422 8946TIP3 OH281460 10.934 4.430 12.552 -0.2994 0.2386 0.0980 8946TIP3 H181461 10.997 4.361 12.575 0.0795 0.6301 0.2547 8946TIP3 H281462 10.873 4.431 12.626 -1.3482 -1.1203 -0.7171 8947TIP3 OH281463 1.696 2.128 12.634 0.1991 -0.3056 0.0548 8947TIP3 H181464 1.733 2.047 12.669 -0.6516 -0.8387 -0.2574 8947TIP3 H281465 1.633 2.156 12.700 -1.6761 -1.5073 -1.1425 8948TIP3 OH281466 4.670 2.481 8.490 -0.3313 0.5438 0.2745 8948TIP3 H181467 4.614 2.417 8.534 -0.2444 -0.1905 -0.6444 8948TIP3 H281468 4.757 2.441 8.489 0.0029 1.2361 0.8018 8949TIP3 OH281469 1.941 2.783 14.620 0.5223 0.4618 -0.2046 8949TIP3 H181470 1.967 2.718 14.554 0.7071 -0.3734 0.6688 8949TIP3 H281471 1.922 2.862 14.569 0.9873 -0.0601 -1.2287 8950TIP3 OH281472 7.360 1.072 10.593 0.6242 0.5453 -0.7281 8950TIP3 H181473 7.423 1.115 10.535 0.6433 2.6938 0.7830 8950TIP3 H281474 7.313 1.144 10.635 -0.7519 -0.9690 0.4422 8951TIP3 OH281475 4.983 6.923 11.355 -0.5527 -0.0964 0.1936 8951TIP3 H181476 4.955 6.835 11.329 1.2547 -0.4028 -0.8600 8951TIP3 H281477 4.911 6.955 11.410 -0.5360 -2.8743 2.0301 8952TIP3 OH281478 4.730 3.670 13.627 0.1533 -0.3761 -0.4307 8952TIP3 H181479 4.712 3.634 13.540 -0.4332 1.9769 -1.3750 8952TIP3 H281480 4.646 3.670 13.672 0.3175 -0.9244 -0.1105 8953TIP3 OH281481 4.712 4.941 9.876 0.1828 0.3472 -0.5994 8953TIP3 H181482 4.780 4.985 9.928 0.1459 0.1189 -0.3545 8953TIP3 H281483 4.631 4.959 9.923 0.2608 -0.6118 -0.0672 8954TIP3 OH281484 5.228 4.372 11.287 0.1045 0.4356 -0.0096 8954TIP3 H181485 5.194 4.452 11.247 1.3438 1.0652 0.1663 8954TIP3 H281486 5.186 4.302 11.238 0.1040 1.1933 -1.1453 8955TIP3 OH281487 8.008 2.942 10.123 -0.2559 0.5816 0.4079 8955TIP3 H181488 7.960 2.859 10.122 2.5957 -1.2151 -0.8575 8955TIP3 H281489 7.946 3.005 10.159 -2.5986 -2.0541 1.3720 8956TIP3 OH281490 6.215 2.700 9.573 0.6391 0.4749 -0.2630 8956TIP3 H181491 6.295 2.680 9.623 0.8904 1.3158 -0.3145 8956TIP3 H281492 6.240 2.686 9.482 0.6413 0.4359 -0.2564 8957TIP3 OH281493 4.742 2.767 10.002 0.0122 0.5829 -0.1755 8957TIP3 H181494 4.678 2.700 9.979 0.0353 0.8637 -1.0755 8957TIP3 H281495 4.705 2.811 10.078 -0.6739 0.4893 -0.4529 8958TIP3 OH281496 5.589 11.581 8.857 0.0116 -0.5463 0.2635 8958TIP3 H181497 5.612 11.492 8.831 1.2157 -0.3333 0.5374 8958TIP3 H281498 5.523 11.609 8.793 -0.8342 -1.8258 0.5223 8959TIP3 OH281499 11.274 4.674 10.625 0.3069 -0.5749 0.2593 8959TIP3 H181500 11.247 4.756 10.665 0.9935 -0.8597 1.3495 8959TIP3 H281501 11.347 4.698 10.568 -1.0948 -0.0657 -1.4106 8960TIP3 OH281502 1.791 1.450 11.055 0.2504 0.3896 -0.3372 8960TIP3 H181503 1.791 1.354 11.058 1.2928 0.3176 -1.6114 8960TIP3 H281504 1.841 1.471 10.976 0.0875 1.9933 -0.0399 8961TIP3 OH281505 3.671 6.980 10.544 0.0881 0.4934 0.2504 8961TIP3 H181506 3.705 6.989 10.633 -1.3063 -1.6159 1.0876 8961TIP3 H281507 3.730 6.917 10.502 -0.2316 0.1815 0.2632 8962TIP3 OH281508 11.396 2.848 13.523 0.3035 0.1522 -0.3390 8962TIP3 H181509 11.465 2.863 13.458 -0.3618 0.4470 -0.9885 8962TIP3 H281510 11.341 2.780 13.484 0.6366 -0.6167 0.5077 8963TIP3 OH281511 1.689 4.957 10.558 -0.0218 0.4335 -0.2509 8963TIP3 H181512 1.663 4.865 10.547 0.4637 -0.0641 2.2293 8963TIP3 H281513 1.607 5.006 10.553 -0.5297 -0.3368 0.2791 8964TIP3 OH281514 2.748 0.321 8.493 0.0721 -0.0245 0.0403 8964TIP3 H181515 2.843 0.324 8.500 0.0938 0.6322 -0.4150 8964TIP3 H281516 2.719 0.409 8.520 -0.2787 0.2996 -1.2969 8965TIP3 OH281517 3.029 6.666 7.762 0.3059 -0.0794 0.1126 8965TIP3 H181518 3.083 6.740 7.734 0.3651 -0.5106 -0.9668 8965TIP3 H281519 3.009 6.619 7.681 -0.0364 -1.0397 0.7381 8966TIP3 OH281520 11.414 0.525 8.879 0.1650 -0.4380 0.5094 8966TIP3 H181521 11.332 0.543 8.923 -0.4528 -0.5643 -0.5509 8966TIP3 H281522 11.390 0.513 8.787 1.3363 -0.6942 0.2164 8967TIP3 OH281523 7.856 1.063 13.347 -0.5751 -0.2528 -0.0692 8967TIP3 H181524 7.886 1.000 13.281 -1.4018 -0.0520 -0.6591 8967TIP3 H281525 7.934 1.083 13.398 0.2406 0.0282 -1.3597 8968TIP3 OH281526 3.999 8.355 9.255 0.1208 0.4834 -0.1757 8968TIP3 H181527 3.965 8.270 9.283 0.1512 1.0135 1.5883 8968TIP3 H281528 3.922 8.406 9.234 0.1288 -0.2366 -2.2049 8969TIP3 OH281529 2.616 11.079 8.337 -0.2043 0.2345 0.2879 8969TIP3 H181530 2.563 11.057 8.414 0.3113 0.5621 0.7472 8969TIP3 H281531 2.672 11.150 8.367 0.5104 -0.1239 -0.1825 8970TIP3 OH281532 3.101 3.856 9.028 0.1810 -0.4905 -0.4866 8970TIP3 H181533 3.161 3.816 8.965 1.4336 -0.4933 0.6768 8970TIP3 H281534 3.067 3.784 9.079 -1.4586 -0.5807 -1.6161 8971TIP3 OH281535 9.334 1.768 8.804 -0.0440 0.3277 -0.0784 8971TIP3 H181536 9.414 1.732 8.766 1.2298 4.7689 -2.3861 8971TIP3 H281537 9.364 1.834 8.866 -1.9882 0.6396 0.6121 8972TIP3 OH281538 8.050 7.897 11.435 0.3454 0.9088 -0.6093 8972TIP3 H181539 8.004 7.975 11.467 0.4076 -0.4433 3.2708 8972TIP3 H281540 7.980 7.837 11.411 -0.1602 -0.3756 3.3494 8973TIP3 OH281541 4.817 6.238 7.660 -0.1234 0.4067 -0.4906 8973TIP3 H181542 4.722 6.228 7.651 -1.0230 4.5068 1.9421 8973TIP3 H281543 4.843 6.165 7.717 -1.5565 -1.2903 -1.8957 8974TIP3 OH281544 7.457 11.225 9.619 0.6114 0.1301 -0.1483 8974TIP3 H181545 7.523 11.286 9.586 -0.3808 1.3843 0.1037 8974TIP3 H281546 7.375 11.275 9.618 -0.5182 -1.6421 -1.2370 8975TIP3 OH281547 9.959 2.205 9.953 0.0386 0.5770 -0.5055 8975TIP3 H181548 9.947 2.117 9.919 -0.4953 0.5381 -0.2226 8975TIP3 H281549 9.917 2.262 9.889 0.0365 0.5983 -0.4858 8976TIP3 OH281550 5.535 7.782 10.869 -1.1853 0.1208 -0.0881 8976TIP3 H181551 5.479 7.716 10.909 -0.5028 -0.4207 -0.0089 8976TIP3 H281552 5.533 7.856 10.930 1.7997 -1.5751 2.3733 8977TIP3 OH281553 5.325 0.249 13.561 -0.0693 -0.1972 0.2786 8977TIP3 H181554 5.286 0.174 13.606 -0.2733 -0.9575 -1.1308 8977TIP3 H281555 5.326 0.319 13.627 -1.2237 -0.9945 1.1723 8978TIP3 OH281556 9.838 8.396 7.670 0.2665 -0.1597 -0.2602 8978TIP3 H181557 9.867 8.362 7.754 1.9662 1.9438 0.0922 8978TIP3 H281558 9.744 8.409 7.680 0.6024 1.1544 1.7859 8979TIP3 OH281559 8.790 5.746 8.383 -0.4328 0.4485 -0.2809 8979TIP3 H181560 8.876 5.712 8.359 -0.0977 0.3304 1.0412 8979TIP3 H281561 8.764 5.694 8.458 -1.3770 0.9312 -0.2634 8980TIP3 OH281562 0.186 3.400 12.919 0.1790 -0.6576 1.0201 8980TIP3 H181563 0.249 3.412 12.848 -2.0413 0.0127 -0.9631 8980TIP3 H281564 0.193 3.308 12.943 -0.0609 -1.2988 -1.1832 8981TIP3 OH281565 7.136 6.574 10.689 0.0992 0.1773 0.3104 8981TIP3 H181566 7.062 6.634 10.688 0.6197 0.8314 -0.2754 8981TIP3 H281567 7.141 6.543 10.779 -1.5710 -0.7683 0.1231 8982TIP3 OH281568 11.258 2.031 11.935 -0.0118 -0.4227 0.1147 8982TIP3 H181569 11.172 2.066 11.959 0.0836 -0.5037 0.5919 8982TIP3 H281570 11.245 1.937 11.930 0.1371 -0.4710 0.5815 8983TIP3 OH281571 7.909 7.045 12.542 0.2236 -0.3013 -0.2354 8983TIP3 H181572 8.004 7.046 12.553 0.1469 -0.1511 0.5207 8983TIP3 H281573 7.878 6.983 12.608 -0.3149 0.8504 0.6359 8984TIP3 OH281574 6.359 6.885 11.002 0.5968 0.0412 0.3440 8984TIP3 H181575 6.274 6.919 11.029 1.8044 3.5578 0.2538 8984TIP3 H281576 6.348 6.865 10.909 -0.2599 -0.1456 0.4753 8985TIP3 OH281577 6.398 2.329 8.632 -0.4997 -0.2719 0.2779 8985TIP3 H181578 6.392 2.240 8.598 -1.3403 -1.0270 2.2258 8985TIP3 H281579 6.464 2.323 8.702 0.2376 0.9052 -0.2893 8986TIP3 OH281580 2.649 3.351 7.815 0.5984 0.3895 0.1358 8986TIP3 H181581 2.631 3.350 7.909 0.1849 0.8275 0.0717 8986TIP3 H281582 2.563 3.363 7.774 0.6105 -1.0462 -0.3602 8987TIP3 OH281583 11.361 3.338 9.503 0.2307 0.4258 -0.0758 8987TIP3 H181584 11.392 3.305 9.418 0.5424 1.3652 -0.3338 8987TIP3 H281585 11.304 3.268 9.536 -0.1145 0.1572 -1.1891 8988TIP3 OH281586 3.045 10.619 14.504 0.4835 -0.0156 0.6111 8988TIP3 H181587 3.027 10.543 14.449 -1.1357 -0.1702 1.3024 8988TIP3 H281588 2.983 10.686 14.473 -0.4169 -0.0847 2.1523 8989TIP3 OH281589 1.256 3.219 9.080 0.1498 -0.7059 0.1028 8989TIP3 H181590 1.263 3.167 8.999 -1.3217 -0.5997 -0.1274 8989TIP3 H281591 1.205 3.296 9.054 -0.6648 -0.8553 1.2023 8990TIP3 OH281592 8.289 4.525 11.024 -0.7191 -0.4614 0.8994 8990TIP3 H181593 8.227 4.512 10.952 -2.3167 -1.4646 2.3713 8990TIP3 H281594 8.370 4.484 10.993 -1.2044 -0.4171 -0.5141 8991TIP3 OH281595 6.655 9.978 6.615 0.4533 -0.6755 0.2086 8991TIP3 H181596 6.602 10.013 6.686 0.7944 0.5128 -0.1017 8991TIP3 H281597 6.638 9.884 6.616 -2.7380 -0.2085 -0.7815 8992TIP3 OH281598 4.006 8.965 12.165 0.2343 -0.0617 0.5955 8992TIP3 H181599 3.970 8.932 12.247 -0.5755 0.5721 0.5135 8992TIP3 H281600 4.072 8.901 12.139 0.0747 -0.5723 1.4321 8993TIP3 OH281601 4.063 2.391 11.539 0.2670 0.2013 0.0311 8993TIP3 H181602 4.080 2.298 11.554 1.6660 0.3263 -0.6067 8993TIP3 H281603 4.087 2.406 11.447 1.2686 1.4352 0.4555 8994TIP3 OH281604 7.992 7.702 9.246 0.3063 -0.0764 0.3722 8994TIP3 H181605 8.079 7.722 9.280 1.5677 -2.1391 -1.3943 8994TIP3 H281606 8.006 7.630 9.185 -2.5101 0.1930 -0.7480 8995TIP3 OH281607 9.480 11.073 12.431 -0.2956 0.6184 0.4752 8995TIP3 H181608 9.464 11.166 12.420 -2.6920 0.3597 1.2894 8995TIP3 H281609 9.417 11.045 12.497 -1.9643 -2.1732 -2.0372 8996TIP3 OH281610 8.959 9.725 11.308 0.2415 -0.4717 0.0966 8996TIP3 H181611 9.000 9.667 11.244 3.8474 1.2461 0.6314 8996TIP3 H281612 8.937 9.668 11.382 -0.4013 -1.8037 -1.0739 8997TIP3 OH281613 10.759 1.478 9.094 -0.1910 0.2294 0.3094 8997TIP3 H181614 10.810 1.397 9.100 -0.4789 0.0290 0.0839 8997TIP3 H281615 10.816 1.545 9.132 -0.4744 -0.3153 1.7724 8998TIP3 OH281616 8.077 6.807 13.030 0.0680 -0.1073 -0.1493 8998TIP3 H181617 8.079 6.883 12.972 0.8178 0.3251 0.4242 8998TIP3 H281618 7.984 6.796 13.052 -0.3670 -0.9187 -2.2235 8999TIP3 OH281619 10.234 0.869 12.738 -0.2234 0.1649 0.6107 8999TIP3 H181620 10.217 0.776 12.754 -0.6383 0.2993 0.9882 8999TIP3 H281621 10.257 0.904 12.825 -0.5263 0.5044 0.5577 9000TIP3 OH281622 8.521 7.442 10.285 0.7825 0.1928 0.3375 9000TIP3 H181623 8.432 7.475 10.276 0.3313 -0.8573 0.7681 9000TIP3 H281624 8.542 7.408 10.198 0.3883 -0.4195 0.4720 9001TIP3 OH281625 0.132 2.453 10.738 0.0478 0.1584 -0.0497 9001TIP3 H181626 0.198 2.416 10.680 1.0387 1.1803 0.3924 9001TIP3 H281627 0.059 2.391 10.733 1.5257 -1.7412 0.4860 9002TIP3 OH281628 8.811 1.648 10.105 -0.3490 -0.3290 0.4557 9002TIP3 H181629 8.749 1.611 10.042 0.4043 -0.6829 -0.1016 9002TIP3 H281630 8.854 1.571 10.142 -0.5222 -0.1012 1.1300 9003TIP3 OH281631 4.946 10.147 12.042 0.1452 -0.3859 -0.7140 9003TIP3 H181632 4.993 10.199 11.977 0.0179 0.0562 -0.4517 9003TIP3 H281633 4.938 10.060 12.001 -0.3625 0.0146 -1.4932 9004TIP3 OH281634 5.128 3.828 8.689 -0.1560 -0.1863 -0.2096 9004TIP3 H181635 5.173 3.879 8.755 -0.5532 -0.6390 0.4238 9004TIP3 H281636 5.181 3.838 8.610 -0.9358 2.3155 -0.5094 9005TIP3 OH281637 3.805 11.134 11.901 -0.6540 -0.2119 -0.6854 9005TIP3 H181638 3.759 11.201 11.850 -0.7651 -0.6202 -1.1238 9005TIP3 H281639 3.766 11.139 11.988 -1.6176 -0.6236 -1.0806 9006TIP3 OH281640 10.439 9.603 13.183 -0.0784 0.4753 0.3061 9006TIP3 H181641 10.428 9.663 13.108 -1.3643 -0.4021 -0.2474 9006TIP3 H281642 10.476 9.658 13.252 -1.6122 2.0401 -0.0384 9007TIP3 OH281643 1.266 1.949 14.601 0.2188 0.1031 -0.0756 9007TIP3 H181644 1.177 1.980 14.617 0.6409 1.7822 -0.7644 9007TIP3 H281645 1.321 2.026 14.615 1.4087 -0.5070 -1.1869 9008TIP3 OH281646 5.866 8.442 14.057 0.1368 0.0051 0.0170 9008TIP3 H181647 5.930 8.409 14.120 -1.5289 -1.7828 0.8852 9008TIP3 H281648 5.899 8.413 13.972 0.9821 0.0113 0.3339 9009TIP3 OH281649 5.834 7.550 13.095 0.7327 0.0622 0.5595 9009TIP3 H181650 5.894 7.605 13.045 0.8826 1.1636 1.8883 9009TIP3 H281651 5.768 7.524 13.032 1.2837 0.8504 -0.3756 9010TIP3 OH281652 1.920 8.301 13.300 -0.1910 0.5219 -0.2048 9010TIP3 H181653 1.895 8.392 13.317 0.3017 0.4879 0.7785 9010TIP3 H281654 1.951 8.300 13.210 1.3571 1.6833 0.2894 9011TIP3 OH281655 10.807 8.272 12.664 0.4669 -0.4400 0.2022 9011TIP3 H181656 10.716 8.300 12.658 0.0595 -1.8243 -0.5822 9011TIP3 H281657 10.856 8.353 12.680 -1.0731 0.0678 2.9364 9012TIP3 OH281658 6.895 9.003 9.225 -0.3976 -0.5804 -0.0745 9012TIP3 H181659 6.877 8.910 9.242 0.9402 -0.8187 0.0940 9012TIP3 H281660 6.899 9.043 9.312 1.5886 -0.8735 0.0036 9013TIP3 OH281661 2.638 5.518 14.195 0.1480 -0.1232 0.0253 9013TIP3 H181662 2.586 5.541 14.271 1.0192 0.6297 0.4061 9013TIP3 H281663 2.684 5.599 14.171 -0.9395 -0.0394 -1.9704 9014TIP3 OH281664 5.035 0.698 8.634 0.1740 0.4514 -0.0292 9014TIP3 H181665 4.944 0.694 8.665 0.8890 0.4751 2.2532 9014TIP3 H281666 5.050 0.613 8.593 -1.0243 0.6646 -0.9848 9015TIP3 OH281667 4.423 8.964 13.279 -0.0204 0.3487 -0.8689 9015TIP3 H181668 4.447 8.927 13.364 -1.5999 0.0900 -0.5121 9015TIP3 H281669 4.442 9.058 13.288 1.6585 0.0551 -0.9363 9016TIP3 OH281670 3.986 9.532 14.786 -0.0527 -0.2601 -0.2433 9016TIP3 H181671 3.986 9.478 14.866 0.6226 1.0195 0.6518 9016TIP3 H281672 3.934 9.608 14.809 -0.6862 -0.3332 -1.3791 9017TIP3 OH281673 0.749 6.429 9.497 0.1446 -0.5262 0.1013 9017TIP3 H181674 0.667 6.387 9.522 -0.5983 1.0740 0.5039 9017TIP3 H281675 0.724 6.517 9.470 1.4276 -0.7887 -2.3031 9018TIP3 OH281676 7.388 9.658 11.153 -0.3085 0.0240 -0.4843 9018TIP3 H181677 7.399 9.667 11.058 -0.9101 -0.2413 -0.5778 9018TIP3 H281678 7.359 9.568 11.166 -1.2673 0.3667 -0.1435 9019TIP3 OH281679 10.570 6.600 8.881 0.0385 -0.0863 -0.0719 9019TIP3 H181680 10.661 6.630 8.873 0.2837 -0.5697 0.7786 9019TIP3 H281681 10.521 6.680 8.899 0.7733 -0.1662 2.8072 9020TIP3 OH281682 1.319 7.677 11.288 0.0112 -0.1881 0.0287 9020TIP3 H181683 1.294 7.695 11.379 -0.5078 1.2162 -0.3704 9020TIP3 H281684 1.241 7.638 11.249 -0.1029 0.1313 -0.0665 9021TIP3 OH281685 9.000 8.271 7.778 -0.1580 0.5033 0.0034 9021TIP3 H181686 8.922 8.259 7.724 -0.5525 0.3637 0.5887 9021TIP3 H281687 9.045 8.346 7.739 -0.5920 0.5912 -0.3333 9022TIP3 OH281688 3.136 10.637 9.882 0.5411 0.0463 -0.1344 9022TIP3 H181689 3.148 10.607 9.972 -0.2973 -0.1148 -0.0647 9022TIP3 H281690 3.042 10.627 9.866 0.6842 0.0457 -1.0375 9023TIP3 OH281691 6.180 4.839 11.460 0.3599 -0.0233 0.1411 9023TIP3 H181692 6.091 4.834 11.425 0.3700 2.7230 -0.5227 9023TIP3 H281693 6.227 4.769 11.415 -1.7235 -2.5647 1.6442 9024TIP3 OH281694 4.798 10.763 7.460 -0.3176 -0.2364 0.2089 9024TIP3 H181695 4.813 10.846 7.504 0.8525 -0.8042 0.9377 9024TIP3 H281696 4.702 10.755 7.456 -0.4446 0.6064 1.1616 9025TIP3 OH281697 6.177 1.321 13.369 -0.0601 -0.1511 0.1923 9025TIP3 H181698 6.238 1.254 13.398 -0.5522 -1.2397 -1.1623 9025TIP3 H281699 6.178 1.387 13.438 2.0983 -0.4797 0.5234 9026TIP3 OH281700 10.205 3.097 8.914 0.5828 0.0574 -0.1076 9026TIP3 H181701 10.109 3.102 8.911 0.5159 -0.9124 -0.1647 9026TIP3 H281702 10.235 3.161 8.851 0.0253 1.7137 1.2227 9027TIP3 OH281703 4.556 0.691 12.162 0.2737 0.2718 -0.5099 9027TIP3 H181704 4.474 0.735 12.140 0.0076 0.1348 0.1694 9027TIP3 H281705 4.615 0.763 12.187 0.2359 0.3395 -0.6149 9028TIP3 OH281706 7.193 7.664 11.612 0.2960 0.5261 0.5808 9028TIP3 H181707 7.195 7.600 11.683 1.5626 1.2968 1.2579 9028TIP3 H281708 7.247 7.736 11.642 0.7566 0.9383 -1.1113 9029TIP3 OH281709 2.055 4.620 12.196 0.2538 0.0388 -0.6152 9029TIP3 H181710 2.083 4.655 12.281 2.5698 -1.2753 -0.7495 9029TIP3 H281711 1.998 4.546 12.219 -1.0353 1.1015 -0.2812 9030TIP3 OH281712 3.057 9.845 8.159 0.0927 -0.1180 -0.3836 9030TIP3 H181713 2.991 9.826 8.093 -0.2933 1.2587 -0.4004 9030TIP3 H281714 3.009 9.849 8.241 0.0085 1.6777 -0.5012 9031TIP3 OH281715 5.474 2.052 8.030 -0.1301 -0.1675 -0.1129 9031TIP3 H181716 5.466 1.963 8.063 -1.9780 0.1701 0.4223 9031TIP3 H281717 5.451 2.045 7.937 -0.9372 -0.1411 0.0846 9032TIP3 OH281718 7.514 2.307 13.121 0.0621 -0.3317 -0.6984 9032TIP3 H181719 7.600 2.272 13.097 0.6305 0.5946 -0.0606 9032TIP3 H281720 7.478 2.242 13.181 0.9517 -0.0506 0.1790 9033TIP3 OH281721 6.585 2.691 12.209 -0.0598 -0.0381 0.5296 9033TIP3 H181722 6.520 2.760 12.225 -0.8012 -0.4949 -0.3976 9033TIP3 H281723 6.644 2.729 12.144 -0.3164 -0.1840 0.2114 9034TIP3 OH281724 2.478 2.659 14.803 -0.3154 0.0295 0.3996 9034TIP3 H181725 2.533 2.581 14.814 0.5506 0.0066 -2.8625 9034TIP3 H281726 2.389 2.624 14.792 0.0340 -0.5336 -0.8219 9035TIP3 OH281727 6.903 9.760 12.376 0.0870 -0.1617 0.4362 9035TIP3 H181728 6.839 9.805 12.320 -0.1512 -1.2494 -0.2009 9035TIP3 H281729 6.864 9.761 12.463 -1.0038 -1.1171 -0.0062 9036TIP3 OH281730 4.625 8.719 9.782 -0.3622 -0.1083 0.2199 9036TIP3 H181731 4.695 8.654 9.772 0.6392 1.0079 -0.3334 9036TIP3 H281732 4.615 8.757 9.695 -0.5987 0.7833 0.6241 9037TIP3 OH281733 7.060 8.663 13.763 -0.5383 -0.0431 -0.4235 9037TIP3 H181734 6.998 8.706 13.705 -0.5335 -0.1124 -0.4807 9037TIP3 H281735 7.121 8.732 13.788 -1.5173 0.3964 0.8515 9038TIP3 OH281736 2.360 6.954 12.143 -0.2337 -0.4803 0.1844 9038TIP3 H181737 2.382 7.043 12.117 -2.3987 -0.2557 -1.1801 9038TIP3 H281738 2.433 6.925 12.198 1.7614 1.1828 -1.4474 9039TIP3 OH281739 4.107 5.963 9.366 0.0612 0.3109 0.3000 9039TIP3 H181740 4.185 5.919 9.334 2.0369 3.1740 0.7830 9039TIP3 H281741 4.110 5.951 9.461 -0.6304 -0.3037 0.2596 9040TIP3 OH281742 5.916 5.193 10.761 0.0431 -0.3634 -0.3641 9040TIP3 H181743 5.849 5.125 10.764 -0.4857 0.1861 1.2222 9040TIP3 H281744 5.875 5.269 10.803 0.4783 1.0844 -2.4095 9041TIP3 OH281745 8.573 3.789 10.678 0.3658 0.2572 -0.3504 9041TIP3 H181746 8.633 3.749 10.615 1.9894 1.3638 0.4086 9041TIP3 H281747 8.536 3.715 10.727 -0.0328 -0.5342 -1.7926 9042TIP3 OH281748 10.351 7.656 8.667 -0.4417 0.2539 -0.2019 9042TIP3 H181749 10.445 7.649 8.684 -0.3150 1.7332 -0.2001 9042TIP3 H281750 10.328 7.573 8.626 1.2432 0.5526 -1.8985 9043TIP3 OH281751 2.727 1.923 11.023 -0.6029 0.1047 0.0853 9043TIP3 H181752 2.756 1.910 10.933 1.0957 -1.2319 0.7746 9043TIP3 H281753 2.664 1.853 11.039 0.1121 -0.5032 0.3216 9044TIP3 OH281754 5.238 6.631 14.294 0.8126 -0.3739 0.0649 9044TIP3 H181755 5.300 6.680 14.348 -0.4887 0.3937 0.9062 9044TIP3 H281756 5.239 6.677 14.210 0.8563 0.0788 0.3071 9045TIP3 OH281757 6.169 6.544 12.681 0.0472 0.1755 -0.5839 9045TIP3 H181758 6.113 6.594 12.740 2.8178 -0.5453 3.0176 9045TIP3 H281759 6.236 6.606 12.653 -0.4966 0.1690 -1.9503 9046TIP3 OH281760 10.789 4.120 8.707 -0.5423 0.2758 -0.1150 9046TIP3 H181761 10.821 4.085 8.790 0.3665 0.1055 -0.5195 9046TIP3 H281762 10.770 4.043 8.654 -0.2804 0.3853 -0.3701 9047TIP3 OH281763 6.063 7.420 9.985 -0.5843 -0.2668 0.3897 9047TIP3 H181764 6.081 7.403 10.077 -1.2554 -0.7146 0.4404 9047TIP3 H281765 6.059 7.333 9.944 2.6394 -0.0692 -0.6650 9048TIP3 OH281766 6.623 6.416 12.225 -0.2161 0.2735 0.0093 9048TIP3 H181767 6.694 6.359 12.255 0.3810 0.2967 -1.2880 9048TIP3 H281768 6.551 6.400 12.286 1.6146 1.9720 2.8882 9049TIP3 OH281769 5.006 9.200 8.051 -0.1988 -0.0808 -0.3265 9049TIP3 H181770 5.051 9.116 8.057 1.4652 0.7083 -1.1592 9049TIP3 H281771 4.999 9.217 7.958 1.4094 1.6515 -0.1836 9050TIP3 OH281772 1.121 4.932 14.589 -0.2074 -0.1296 0.2164 9050TIP3 H181773 1.182 4.887 14.647 -0.7567 -1.0276 0.1066 9050TIP3 H281774 1.035 4.903 14.618 -0.7699 2.5751 1.6624 9051TIP3 OH281775 10.153 11.019 10.251 -0.7710 0.0667 0.2814 9051TIP3 H181776 10.085 10.973 10.202 1.2513 -2.4729 -0.3658 9051TIP3 H281777 10.203 10.950 10.294 1.7870 1.7487 0.2380 9052TIP3 OH281778 6.289 5.540 13.386 0.3148 -0.4169 -0.0829 9052TIP3 H181779 6.345 5.500 13.319 0.5736 -0.6346 0.2621 9052TIP3 H281780 6.216 5.479 13.396 1.1241 -1.2379 1.0376 9053TIP3 OH281781 10.956 11.562 11.500 0.2584 0.2167 0.1843 9053TIP3 H181782 10.945 11.492 11.436 0.2617 -1.4449 1.8864 9053TIP3 H281783 10.892 11.629 11.475 0.1791 -0.4217 -1.4376 9054TIP3 OH281784 10.494 7.744 9.945 -0.1928 -0.0150 -0.5572 9054TIP3 H181785 10.415 7.720 9.896 -0.0254 -1.2196 -0.2693 9054TIP3 H281786 10.496 7.682 10.018 0.5587 0.5678 -0.0757 9055TIP3 OH281787 7.406 5.047 12.811 -0.3972 -0.5135 0.1990 9055TIP3 H181788 7.398 5.024 12.718 -1.4840 0.0870 0.1366 9055TIP3 H281789 7.496 5.080 12.820 0.0431 -1.4928 -0.4200 9056TIP3 OH281790 0.120 3.626 9.500 0.0474 -0.5872 -0.2704 9056TIP3 H181791 0.142 3.702 9.553 0.2663 -1.1121 0.4132 9056TIP3 H281792 0.027 3.611 9.516 0.7082 -2.5811 2.4887 9057TIP3 OH281793 9.265 4.999 8.478 -0.2504 0.4006 -0.4490 9057TIP3 H181794 9.266 5.075 8.419 -0.4895 0.8397 0.1049 9057TIP3 H281795 9.175 4.969 8.476 -0.3061 0.5446 -0.1490 9058TIP3 OH281796 9.344 4.891 13.948 0.1589 0.5931 -0.5968 9058TIP3 H181797 9.426 4.940 13.954 0.4169 0.3905 -1.9568 9058TIP3 H281798 9.310 4.913 13.861 -0.8037 0.0158 -0.3797 9059TIP3 OH281799 1.517 1.785 8.921 0.0508 -0.1696 -0.2623 9059TIP3 H181800 1.536 1.705 8.871 -0.7733 -0.2888 -0.3987 9059TIP3 H281801 1.603 1.821 8.941 0.4164 -0.3240 -1.4435 9060TIP3 OH281802 9.437 6.812 12.516 0.2929 -0.0139 0.1938 9060TIP3 H181803 9.428 6.743 12.451 -0.7397 -1.3094 1.6300 9060TIP3 H281804 9.358 6.805 12.569 1.1883 0.8513 1.7182 9061TIP3 OH281805 9.750 2.848 13.664 -0.3556 0.0240 0.4502 9061TIP3 H181806 9.741 2.905 13.740 1.4815 0.5343 0.3407 9061TIP3 H281807 9.696 2.771 13.685 -0.7985 0.6599 1.7462 9062TIP3 OH281808 3.735 3.810 9.112 -0.6580 0.2647 0.2694 9062TIP3 H181809 3.672 3.870 9.152 -0.1605 1.8504 -1.1914 9062TIP3 H281810 3.805 3.867 9.079 0.0184 -1.1552 -0.8803 9063TIP3 OH281811 5.824 8.642 8.090 0.1966 0.1119 0.2271 9063TIP3 H181812 5.745 8.655 8.037 -0.1349 0.3067 0.7653 9063TIP3 H281813 5.869 8.569 8.048 -0.4616 -0.2498 0.1387 9064TIP3 OH281814 0.818 3.766 14.471 0.2678 -0.0929 0.7916 9064TIP3 H181815 0.864 3.786 14.553 0.0499 -1.4846 1.2774 9064TIP3 H281816 0.882 3.784 14.402 0.0767 2.2808 1.1361 9065TIP3 OH281817 0.897 5.508 7.799 -0.5280 0.4466 -0.0434 9065TIP3 H181818 0.928 5.593 7.769 -2.2619 0.8846 -0.7344 9065TIP3 H281819 0.921 5.505 7.892 0.4773 1.2219 -0.2608 9066TIP3 OH281820 9.075 1.277 7.696 0.1282 -0.3654 -0.3383 9066TIP3 H181821 9.161 1.254 7.659 0.0359 -0.0780 -0.7456 9066TIP3 H281822 9.040 1.195 7.729 0.9708 -0.3277 0.7066 9067TIP3 OH281823 4.024 6.704 13.353 -0.0184 -0.1148 0.2687 9067TIP3 H181824 4.020 6.653 13.272 1.8579 0.2884 -0.1048 9067TIP3 H281825 4.093 6.663 13.404 0.4365 1.0794 0.6459 9068TIP3 OH281826 4.533 2.080 12.597 0.4882 0.1646 -1.1293 9068TIP3 H181827 4.538 2.162 12.548 0.2228 -0.6487 -2.5823 9068TIP3 H281828 4.495 2.018 12.535 1.9938 -1.4125 -0.5409 9069TIP3 OH281829 7.910 8.341 9.028 -0.7334 0.3245 -0.1235 9069TIP3 H181830 7.963 8.376 9.099 0.6094 2.5600 -2.1036 9069TIP3 H281831 7.974 8.317 8.960 -2.0696 0.1532 -1.3636 9070TIP3 OH281832 7.742 6.628 11.087 -0.7200 -0.2566 -0.0184 9070TIP3 H181833 7.779 6.543 11.111 -0.7403 -0.3278 -0.2280 9070TIP3 H281834 7.768 6.687 11.157 -1.1074 -0.5404 0.3713 9071TIP3 OH281835 6.265 9.826 10.042 0.1143 0.0304 -0.1932 9071TIP3 H181836 6.226 9.831 10.129 -0.8397 -0.5576 -0.5672 9071TIP3 H281837 6.209 9.881 9.988 0.0903 -0.4210 -0.6363 9072TIP3 OH281838 8.338 9.098 12.632 -0.2394 -0.8522 0.4345 9072TIP3 H181839 8.326 9.176 12.686 1.4187 -0.9153 0.9446 9072TIP3 H281840 8.254 9.052 12.639 -0.0310 -0.9912 3.1668 9073TIP3 OH281841 3.643 6.519 12.541 0.5962 -0.0284 -0.2379 9073TIP3 H181842 3.642 6.428 12.511 1.6839 0.4244 -1.7732 9073TIP3 H281843 3.584 6.564 12.481 0.4969 0.3739 0.1625 9074TIP3 OH281844 6.726 1.445 12.452 -0.2706 0.8399 0.1486 9074TIP3 H181845 6.763 1.465 12.366 -1.5549 -1.6676 -1.0960 9074TIP3 H281846 6.663 1.515 12.468 -0.5353 0.9529 -1.2938 9075TIP3 OH281847 6.138 0.051 8.071 -0.2348 -0.3993 0.3174 9075TIP3 H181848 6.139 -0.023 8.133 1.2005 -0.5869 0.1020 9075TIP3 H281849 6.196 0.023 8.000 2.9378 2.1222 1.6914 9076TIP3 OH281850 2.316 1.448 13.360 0.0284 0.0505 -0.2992 9076TIP3 H181851 2.232 1.494 13.359 0.6128 1.2643 1.5008 9076TIP3 H281852 2.327 1.421 13.451 0.9327 -1.3816 -0.8114 9077TIP3 OH281853 2.790 2.626 8.319 0.1279 0.0701 -0.8430 9077TIP3 H181854 2.874 2.664 8.295 -0.3659 0.8581 -1.3418 9077TIP3 H281855 2.786 2.635 8.415 0.2553 0.7698 -0.9029 9078TIP3 OH281856 8.710 2.751 8.471 -0.1230 0.2590 -0.4583 9078TIP3 H181857 8.786 2.730 8.416 0.6217 0.3235 0.5076 9078TIP3 H281858 8.749 2.785 8.552 -1.2027 0.6335 -0.0875 9079TIP3 OH281859 9.151 3.768 8.357 0.2816 -0.0187 0.1028 9079TIP3 H181860 9.234 3.736 8.323 0.7390 0.7456 0.4644 9079TIP3 H281861 9.168 3.786 8.449 -0.8455 -1.7538 0.7058 9080TIP3 OH281862 7.368 2.905 7.822 0.1913 0.2366 0.3841 9080TIP3 H181863 7.432 2.853 7.872 -0.5414 -0.6783 0.3946 9080TIP3 H281864 7.421 2.953 7.759 0.9494 -0.0999 0.7489 9081TIP3 OH281865 11.142 11.183 13.978 -0.5365 0.5501 -0.2282 9081TIP3 H181866 11.105 11.126 13.910 -2.1916 -0.5623 1.5082 9081TIP3 H281867 11.075 11.249 13.994 -1.2667 -0.6536 1.9873 9082TIP3 OH281868 2.775 9.993 9.596 0.3582 0.3128 -0.3689 9082TIP3 H181869 2.819 10.063 9.645 0.0589 0.4726 -0.3318 9082TIP3 H281870 2.734 10.038 9.522 -1.0527 0.3943 0.4359 9083TIP3 OH281871 5.775 5.557 8.870 -0.2290 0.0279 0.3492 9083TIP3 H181872 5.846 5.519 8.921 -0.7338 -1.9139 -0.3082 9083TIP3 H281873 5.704 5.568 8.933 -0.3758 -1.0150 0.3812 9084TIP3 OH281874 7.849 9.935 7.807 0.2797 0.2828 0.1174 9084TIP3 H181875 7.854 9.883 7.726 -0.8960 -2.3296 1.6296 9084TIP3 H281876 7.761 9.972 7.807 0.9374 1.9587 -0.6936 9085TIP3 OH281877 4.571 5.239 9.439 0.2053 -0.3337 0.1569 9085TIP3 H181878 4.538 5.175 9.377 -0.5490 -0.0923 0.2991 9085TIP3 H281879 4.639 5.287 9.391 1.7689 -2.1235 0.4741 9086TIP3 OH281880 1.637 8.727 7.848 -0.3159 0.3921 0.0095 9086TIP3 H181881 1.601 8.696 7.766 1.5070 -0.5222 -0.5051 9086TIP3 H281882 1.688 8.805 7.824 -0.8007 0.8727 0.4981 9087TIP3 OH281883 2.064 1.901 11.999 0.0756 -0.5824 0.1733 9087TIP3 H181884 2.036 1.992 11.992 -0.6555 -0.6696 1.5472 9087TIP3 H281885 1.983 1.853 12.017 0.7239 -1.2010 1.6110 9088TIP3 OH281886 1.071 9.587 10.342 -0.0834 -0.2631 -0.4194 9088TIP3 H181887 1.047 9.502 10.305 0.3037 -1.0657 1.1181 9088TIP3 H281888 1.025 9.591 10.426 -2.1908 2.1857 -1.5464 9089TIP3 OH281889 8.148 0.454 7.939 -0.7018 -0.6158 -0.2485 9089TIP3 H181890 8.190 0.380 7.983 0.8125 0.2637 -0.1303 9089TIP3 H281891 8.169 0.442 7.846 -0.6496 -0.4573 -0.2568 9090TIP3 OH281892 9.897 8.429 15.185 -0.0261 -0.2272 -0.3818 9090TIP3 H181893 9.938 8.348 15.214 -1.8028 -0.8996 0.4145 9090TIP3 H281894 9.843 8.403 15.111 -2.8953 -0.4782 1.6199 9091TIP3 OH281895 0.488 4.715 14.310 0.2306 0.3851 -0.4860 9091TIP3 H181896 0.520 4.751 14.393 2.3092 0.0630 -1.0780 9091TIP3 H281897 0.394 4.732 14.311 0.2026 0.4270 1.9073 9092TIP3 OH281898 7.143 1.863 12.261 0.3169 0.3949 0.3600 9092TIP3 H181899 7.132 1.771 12.235 0.6847 0.6416 -0.7041 9092TIP3 H281900 7.084 1.873 12.336 -0.4693 -0.4572 -0.1136 9093TIP3 OH281901 0.489 2.345 11.534 0.3670 -0.0493 0.6712 9093TIP3 H181902 0.403 2.323 11.498 0.0042 1.0828 0.7922 9093TIP3 H281903 0.491 2.441 11.532 1.4762 -0.0584 1.0288 9094TIP3 OH281904 10.102 2.486 8.791 0.2965 -0.3044 -0.0446 9094TIP3 H181905 10.144 2.572 8.793 -1.3547 0.5536 -0.6023 9094TIP3 H281906 10.044 2.489 8.715 -1.4157 -1.0860 1.1588 9095TIP3 OH281907 10.258 0.118 13.058 -0.5550 -0.0563 0.2409 9095TIP3 H181908 10.198 0.048 13.084 -0.9165 0.3541 0.5167 9095TIP3 H281909 10.255 0.117 12.962 0.0425 -0.9318 0.2216 9096TIP3 OH281910 0.747 2.599 7.878 -0.5531 0.2789 0.0547 9096TIP3 H181911 0.842 2.600 7.893 -0.8206 -2.3339 2.8712 9096TIP3 H281912 0.736 2.552 7.795 0.6071 0.2249 -0.0811 9097TIP3 OH281913 4.520 6.384 8.322 -0.2254 0.1712 -0.4120 9097TIP3 H181914 4.447 6.331 8.290 -0.8850 1.2037 -0.6754 9097TIP3 H281915 4.543 6.346 8.407 -0.5765 -0.6159 -0.6607 9098TIP3 OH281916 0.554 10.697 10.698 0.8204 0.0563 -0.2498 9098TIP3 H181917 0.649 10.713 10.700 0.8288 0.2753 -1.4500 9098TIP3 H281918 0.535 10.683 10.606 -0.7386 2.6363 -0.4121 9099TIP3 OH281919 8.417 8.082 8.577 0.1143 -0.0763 -0.6349 9099TIP3 H181920 8.497 8.034 8.595 0.6854 1.2445 0.5154 9099TIP3 H281921 8.443 8.153 8.519 -0.0343 0.8710 0.4315 9100TIP3 OH281922 0.851 1.271 12.027 -0.3496 -1.0246 -0.0037 9100TIP3 H181923 0.797 1.347 12.046 -0.3897 -1.2911 0.9739 9100TIP3 H281924 0.826 1.247 11.937 0.3777 0.6781 -0.7046 9101TIP3 OH281925 9.477 11.147 11.357 0.0261 -0.0033 -0.0899 9101TIP3 H181926 9.538 11.103 11.298 1.9770 -1.4792 2.7682 9101TIP3 H281927 9.407 11.082 11.370 0.2599 -0.2057 0.1789 9102TIP3 OH281928 9.479 8.685 10.162 0.6541 0.2648 0.2341 9102TIP3 H181929 9.471 8.753 10.095 -2.1484 1.0885 1.2383 9102TIP3 H281930 9.442 8.607 10.121 0.9689 0.1828 0.1061 9103TIP3 OH281931 11.284 8.215 14.291 0.0166 0.3516 0.3706 9103TIP3 H181932 11.339 8.156 14.343 0.1834 0.3485 0.1928 9103TIP3 H281933 11.222 8.251 14.353 -0.7446 -0.7923 0.2980 9104TIP3 OH281934 9.653 1.575 12.989 0.0405 0.2883 -0.3510 9104TIP3 H181935 9.622 1.512 13.054 0.0723 0.7643 0.1398 9104TIP3 H281936 9.573 1.618 12.958 0.0254 0.0642 -0.6237 9105TIP3 OH281937 11.100 7.170 12.014 0.1699 -0.3570 0.6121 9105TIP3 H181938 11.164 7.127 11.958 0.2311 -1.3052 1.3917 9105TIP3 H281939 11.078 7.251 11.967 -0.3894 -1.4761 -1.1684 9106TIP3 OH281940 4.589 2.112 12.866 -0.4806 -0.0168 -0.0698 9106TIP3 H181941 4.581 2.098 12.772 -0.4598 -0.2674 -0.0371 9106TIP3 H281942 4.683 2.126 12.880 -0.6449 1.3767 -0.2572 9107TIP3 OH281943 9.973 11.588 8.036 0.2486 -0.0688 -0.2682 9107TIP3 H181944 10.047 11.534 8.008 0.0017 -0.1105 -0.8437 9107TIP3 H281945 9.896 11.541 8.005 0.0424 0.8172 -1.1186 9108TIP3 OH281946 2.087 9.822 10.034 0.0374 0.2485 0.3084 9108TIP3 H181947 2.009 9.837 9.980 -0.1978 -1.4730 0.1209 9108TIP3 H281948 2.159 9.855 9.981 -0.4875 1.2381 0.1877 9109TIP3 OH281949 10.468 10.628 8.415 -0.0692 0.2453 0.1321 9109TIP3 H181950 10.495 10.661 8.501 0.2795 1.1874 -0.3223 9109TIP3 H281951 10.543 10.577 8.385 0.8120 1.9236 -0.6386 9110TIP3 OH281952 10.018 6.612 8.180 -0.5610 0.0363 -0.6309 9110TIP3 H181953 9.939 6.609 8.233 0.0255 -0.5524 0.2516 9110TIP3 H281954 10.018 6.529 8.132 0.0622 -0.4773 0.2208 9111TIP3 OH281955 1.609 7.881 8.227 -0.1084 0.6730 0.3069 9111TIP3 H181956 1.583 7.855 8.316 1.5904 1.3133 1.0353 9111TIP3 H281957 1.672 7.815 8.201 -0.2177 0.7781 -0.2324 9112TIP3 OH281958 10.353 0.023 14.410 0.6240 0.0625 -0.0319 9112TIP3 H181959 10.326 -0.053 14.359 0.1610 0.5890 -0.5832 9112TIP3 H281960 10.442 0.043 14.379 1.6963 -1.6233 1.7276 9113TIP3 OH281961 11.494 3.067 11.696 0.4438 -0.3553 -0.3075 9113TIP3 H181962 11.500 3.160 11.674 0.5720 -0.4812 -0.8250 9113TIP3 H281963 11.441 3.030 11.626 -0.9222 -0.4148 0.7094 9114TIP3 OH281964 11.544 0.090 14.576 0.6117 -0.1506 0.7617 9114TIP3 H181965 11.496 0.010 14.597 -0.4538 0.0341 -0.7964 9114TIP3 H281966 11.620 0.060 14.526 -0.9566 -0.1163 -1.7892 9115TIP3 OH281967 6.524 7.819 14.152 -0.5266 -0.0702 0.0103 9115TIP3 H181968 6.613 7.856 14.149 -0.9396 1.1046 1.1608 9115TIP3 H281969 6.468 7.888 14.117 -1.0143 -0.7726 -0.6274 9116TIP3 OH281970 3.723 2.104 11.594 -0.6530 0.1791 0.1403 9116TIP3 H181971 3.649 2.096 11.535 0.8359 2.6148 -2.3126 9116TIP3 H281972 3.792 2.052 11.553 -0.1030 0.4844 0.6638 9117TIP3 OH281973 7.727 6.563 8.997 -0.3804 -0.5612 -0.5838 9117TIP3 H181974 7.634 6.542 9.010 -0.3565 0.1201 0.8682 9117TIP3 H281975 7.758 6.591 9.084 1.2438 -0.9931 -0.9876 9118TIP3 OH281976 8.937 7.152 9.776 0.0345 -0.7826 0.4242 9118TIP3 H181977 8.914 7.189 9.691 1.7184 0.2188 0.3487 9118TIP3 H281978 8.876 7.192 9.837 -0.9954 -1.2745 -0.2610 9119TIP3 OH281979 0.457 3.259 7.902 0.6047 -0.0482 -0.0128 9119TIP3 H181980 0.480 3.350 7.884 -0.5339 0.1558 -0.5457 9119TIP3 H281981 0.402 3.233 7.827 1.1954 -1.2828 -0.0458 9120TIP3 OH281982 0.124 5.125 13.415 -0.4428 -0.5621 -0.1439 9120TIP3 H181983 0.054 5.190 13.409 -1.2048 -1.2337 1.2088 9120TIP3 H281984 0.105 5.062 13.345 -1.5749 -1.0771 0.5964 9121TIP3 OH281985 3.241 9.294 8.906 0.4801 0.1376 -0.4122 9121TIP3 H181986 3.279 9.269 8.822 0.0266 1.4863 -1.0515 9121TIP3 H281987 3.206 9.213 8.942 2.6525 -0.8944 -0.4504 9122TIP3 OH281988 4.807 7.141 13.974 0.1561 0.0272 -0.1780 9122TIP3 H181989 4.749 7.068 13.995 0.8657 -0.9999 -1.6027 9122TIP3 H281990 4.764 7.185 13.901 -0.4688 1.3231 0.9314 9123TIP3 OH281991 11.199 8.060 9.772 -0.2071 0.9817 0.2552 9123TIP3 H181992 11.190 8.021 9.859 0.9899 1.8581 0.8032 9123TIP3 H281993 11.290 8.088 9.768 -0.6329 2.3062 -0.7104 9124TIP3 OH281994 7.772 10.094 10.060 -0.0452 -0.3908 -0.3773 9124TIP3 H181995 7.768 10.117 10.153 -0.3837 2.4638 -0.9999 9124TIP3 H281996 7.681 10.092 10.031 0.0148 -1.9150 -0.5736 9125TIP3 OH281997 6.299 3.921 1.931 -0.2497 -0.4443 -0.4068 9125TIP3 H181998 6.351 3.982 1.983 -1.9018 -1.2979 2.4847 9125TIP3 H281999 6.355 3.845 1.920 0.1337 -0.2536 0.1684 9126TIP3 OH282000 10.977 1.505 8.154 -0.6646 -0.2104 -0.2289 9126TIP3 H182001 11.003 1.479 8.242 -0.2042 -0.5328 -0.4557 9126TIP3 H282002 11.047 1.565 8.126 -0.3769 -0.7538 -0.6851 9127TIP3 OH282003 9.155 1.695 7.822 0.1138 -0.4117 0.2764 9127TIP3 H182004 9.147 1.621 7.882 0.0721 -0.1888 0.5510 9127TIP3 H282005 9.086 1.681 7.757 0.5868 -1.0009 -0.1005 9128TIP3 OH282006 5.727 1.571 13.779 0.7951 -0.0036 -0.0490 9128TIP3 H182007 5.728 1.612 13.692 0.0349 -0.8551 -0.4794 9128TIP3 H282008 5.635 1.572 13.805 0.5889 -2.2565 -0.4983 9129TIP3 OH282009 3.222 1.122 12.505 0.3529 -0.1709 0.2663 9129TIP3 H182010 3.292 1.185 12.486 -0.2040 0.8157 1.4168 9129TIP3 H282011 3.213 1.123 12.600 0.1864 -1.8600 0.3063 9130TIP3 OH282012 9.959 0.510 13.381 0.3561 0.1603 0.2175 9130TIP3 H182013 10.006 0.445 13.433 0.7273 0.3692 0.1481 9130TIP3 H282014 10.023 0.580 13.366 0.6043 -0.3644 -1.4220 9131TIP3 OH282015 1.963 10.715 2.909 0.2950 0.5959 0.8032 9131TIP3 H182016 1.951 10.763 2.827 0.7877 -1.3617 -0.5058 9131TIP3 H282017 1.880 10.723 2.955 0.0546 1.8472 0.1863 9132TIP3 OH282018 6.225 2.173 10.133 0.8101 0.5026 0.1091 9132TIP3 H182019 6.312 2.175 10.093 1.5660 0.9645 1.7024 9132TIP3 H282020 6.227 2.096 10.189 0.7030 1.2722 1.1983 9133TIP3 OH282021 1.315 9.606 13.065 0.1402 -0.0947 -0.6177 9133TIP3 H182022 1.247 9.610 13.132 0.7117 0.9072 -0.0764 9133TIP3 H282023 1.267 9.594 12.983 -0.5702 -1.2107 -0.0615 9134TIP3 OH282024 9.637 8.674 13.022 0.1189 -0.4703 -0.3245 9134TIP3 H182025 9.731 8.674 13.040 0.0750 1.0361 0.1126 9134TIP3 H282026 9.601 8.607 13.080 0.6871 0.4089 1.1079 9135TIP3 OH282027 7.160 5.181 10.411 -0.0358 -0.4167 0.1693 9135TIP3 H182028 7.238 5.229 10.436 0.0106 0.0605 -0.8185 9135TIP3 H282029 7.087 5.238 10.437 -0.0995 -1.1860 1.7543 9136TIP3 OH282030 0.508 2.156 11.219 -0.0841 0.2780 -0.2819 9136TIP3 H182031 0.481 2.068 11.193 1.1733 -0.5069 0.8992 9136TIP3 H282032 0.525 2.201 11.137 -2.6456 0.1071 -1.0105 9137TIP3 OH282033 1.761 6.301 11.515 0.6759 -0.0809 -0.0081 9137TIP3 H182034 1.672 6.324 11.543 0.5695 0.4377 -0.7326 9137TIP3 H282035 1.809 6.383 11.522 1.5386 -0.6932 1.9292 9138TIP3 OH282036 7.714 11.547 7.412 0.7081 0.8571 0.3402 9138TIP3 H182037 7.755 11.483 7.353 1.4041 0.8133 0.8669 9138TIP3 H282038 7.644 11.587 7.359 1.5959 1.1234 -0.6578 9139TIP3 OH282039 11.189 9.945 14.002 0.2549 -0.1967 -0.7880 9139TIP3 H182040 11.201 9.862 14.047 -1.0520 0.5576 1.0659 9139TIP3 H282041 11.266 9.996 14.025 -0.6748 0.4002 1.2034 9140TIP3 OH282042 7.145 2.811 13.580 0.3894 -0.4804 -0.9452 9140TIP3 H182043 7.234 2.832 13.607 0.0701 -0.8442 0.4570 9140TIP3 H282044 7.148 2.718 13.556 0.5166 -0.3423 -1.4627 9141TIP3 OH282045 9.068 1.288 21.556 -0.0589 -0.8727 0.4382 9141TIP3 H182046 9.156 1.268 21.588 0.3676 -2.5053 -1.5746 9141TIP3 H282047 9.026 1.203 21.545 -1.8403 -0.1290 1.1231 9142TIP3 OH282048 1.483 5.159 11.496 0.1685 0.3533 0.2573 9142TIP3 H182049 1.537 5.117 11.430 -0.2399 0.5319 -0.1939 9142TIP3 H282050 1.446 5.235 11.452 -1.2316 -0.3019 0.2509 9143TIP3 OH282051 10.496 1.292 10.509 -0.4845 -0.0465 -0.3057 9143TIP3 H182052 10.527 1.215 10.556 -3.0583 -0.9894 0.0087 9143TIP3 H282053 10.431 1.331 10.567 -0.4939 1.3667 -1.2206 9144TIP3 OH282054 10.267 9.415 9.113 -0.0206 -0.0720 -0.6500 9144TIP3 H182055 10.243 9.325 9.131 0.4426 0.0513 0.6795 9144TIP3 H282056 10.305 9.412 9.025 0.4341 -1.2664 -0.4371 9145TIP3 OH282057 4.580 11.294 10.366 -0.4930 1.1408 0.4053 9145TIP3 H182058 4.540 11.248 10.440 -2.4425 0.2491 -1.1147 9145TIP3 H282059 4.541 11.382 10.368 -1.4413 0.7581 -0.1654 9146TIP3 OH282060 11.303 4.436 8.939 0.1145 -0.3023 0.1228 9146TIP3 H182061 11.232 4.450 9.001 1.1507 0.8401 1.1173 9146TIP3 H282062 11.355 4.365 8.977 0.4534 0.0428 0.3271 9147TIP3 OH282063 0.331 10.338 13.778 -0.0479 0.3499 0.0027 9147TIP3 H182064 0.348 10.406 13.713 -1.5623 0.6859 -0.0794 9147TIP3 H282065 0.239 10.314 13.765 0.2030 -1.0987 0.6138 9148TIP3 OH282066 8.540 5.353 10.475 0.5694 0.0977 0.4048 9148TIP3 H182067 8.543 5.264 10.440 0.7951 0.6083 -0.9178 9148TIP3 H282068 8.632 5.375 10.492 0.5404 0.2108 0.4183 9149TIP3 OH282069 6.581 7.978 11.373 0.0652 0.0188 0.2508 9149TIP3 H182070 6.574 8.069 11.401 0.4422 -0.4391 1.9221 9149TIP3 H282071 6.674 7.957 11.379 0.3830 0.2213 -2.5985 9150TIP3 OH282072 8.373 1.843 8.412 -0.1786 -0.3133 -0.4482 9150TIP3 H182073 8.314 1.862 8.485 0.3764 1.6507 -0.4391 9150TIP3 H282074 8.320 1.791 8.352 -1.2569 -0.3378 0.4850 9151TIP3 OH282075 10.253 9.631 9.502 0.8970 0.1001 -0.6439 9151TIP3 H182076 10.314 9.576 9.454 1.0790 0.8632 -1.3028 9151TIP3 H282077 10.166 9.599 9.476 0.9657 -1.3899 0.7620 9152TIP3 OH282078 9.049 8.179 14.046 0.2041 -0.1525 0.0445 9152TIP3 H182079 9.077 8.115 14.111 -0.3529 -0.3629 0.0880 9152TIP3 H282080 9.082 8.146 13.963 2.1506 0.8552 0.3718 9153TIP3 OH282081 4.559 8.439 12.987 0.0659 0.2291 -0.0929 9153TIP3 H182082 4.543 8.425 13.081 -0.1880 2.0706 0.1775 9153TIP3 H282083 4.617 8.515 12.984 0.6230 -0.2277 -1.4293 9154TIP3 OH282084 7.034 1.514 13.903 0.2292 -0.0669 -0.2662 9154TIP3 H182085 6.941 1.495 13.895 -0.0362 1.3156 -0.8300 9154TIP3 H282086 7.078 1.429 13.895 -0.8870 -0.5286 -1.7457 9155TIP3 OH282087 4.394 9.897 9.444 -0.1593 0.4561 0.2409 9155TIP3 H182088 4.402 9.891 9.349 -0.3293 -0.5437 0.2819 9155TIP3 H282089 4.322 9.958 9.458 -1.0219 -0.4116 -0.2996 9156TIP3 OH282090 3.375 7.808 9.364 -0.2629 0.0634 -0.6888 9156TIP3 H182091 3.391 7.720 9.332 -1.3184 -1.1388 1.8749 9156TIP3 H282092 3.463 7.845 9.377 0.2053 -1.0581 -0.6074 9157TIP3 OH282093 4.251 10.876 10.747 -0.2524 0.4298 0.4348 9157TIP3 H182094 4.276 10.900 10.837 0.3419 0.8568 0.1604 9157TIP3 H282095 4.249 10.959 10.700 -0.8805 0.2421 0.1223 9158TIP3 OH282096 0.233 2.376 10.285 0.1465 0.2523 -0.5410 9158TIP3 H182097 0.292 2.450 10.275 0.4138 0.0485 -0.4786 9158TIP3 H282098 0.253 2.319 10.211 0.1200 0.1184 -0.4452 9159TIP3 OH282099 0.036 8.121 14.698 0.6036 -0.3322 0.2977 9159TIP3 H182100 0.007 8.141 14.787 0.9651 -0.3607 0.4261 9159TIP3 H282101 0.125 8.087 14.709 0.7617 -0.0549 -0.1040 9160TIP3 OH282102 10.135 4.921 10.605 0.2708 0.9946 0.3352 9160TIP3 H182103 10.181 5.005 10.606 0.8410 0.6979 -0.1861 9160TIP3 H282104 10.077 4.927 10.529 0.7009 0.7213 -0.0213 9161TIP3 OH282105 5.831 8.277 9.168 -0.1846 0.6235 -0.1193 9161TIP3 H182106 5.919 8.249 9.192 0.5896 1.9560 -1.2222 9161TIP3 H282107 5.811 8.348 9.229 -0.8827 -0.2573 0.7024 9162TIP3 OH282108 5.504 9.952 13.866 0.1267 0.0955 -0.5336 9162TIP3 H182109 5.576 9.925 13.809 0.5502 0.3174 -0.1027 9162TIP3 H282110 5.516 9.901 13.946 -0.2106 0.1168 -0.4662 9163TIP3 OH282111 4.867 1.451 9.685 0.0403 0.5769 0.6286 9163TIP3 H182112 4.947 1.410 9.718 0.2277 0.6009 0.2088 9163TIP3 H282113 4.880 1.545 9.699 0.1048 0.5845 0.5148 9164TIP3 OH282114 4.942 3.638 14.987 -0.4548 0.5017 -0.0788 9164TIP3 H182115 4.909 3.549 15.002 1.0887 -0.3997 -1.6159 9164TIP3 H282116 4.863 3.690 14.971 -1.4629 -0.3571 1.8040 9165TIP3 OH282117 11.537 11.315 11.564 0.0248 -0.2980 -0.2724 9165TIP3 H182118 11.626 11.301 11.532 0.2610 -0.3780 0.3960 9165TIP3 H282119 11.504 11.228 11.583 -0.9716 -0.4565 -2.4778 9166TIP3 OH282120 3.757 4.181 11.726 -0.2090 -0.0150 0.4003 9166TIP3 H182121 3.724 4.137 11.648 0.7995 0.0164 -0.0689 9166TIP3 H282122 3.827 4.237 11.693 1.3005 -1.1629 1.5168 9167TIP3 OH282123 10.274 3.145 9.653 -0.1385 -0.8213 -0.1654 9167TIP3 H182124 10.327 3.077 9.695 -1.1664 -0.1046 2.5430 9167TIP3 H282125 10.202 3.097 9.611 2.1581 -1.7490 -3.3604 9168TIP3 OH282126 11.221 6.167 10.338 0.0068 -0.3845 -0.7550 9168TIP3 H182127 11.295 6.113 10.367 -0.9834 -0.4736 1.8817 9168TIP3 H282128 11.244 6.256 10.364 0.2087 0.0029 -2.1591 9169TIP3 OH282129 8.437 7.878 13.438 -0.2970 0.2271 0.1070 9169TIP3 H182130 8.462 7.896 13.348 -3.2672 -1.8132 -1.2880 9169TIP3 H282131 8.446 7.783 13.447 -0.2740 0.3613 1.8944 9170TIP3 OH282132 6.426 7.393 11.903 0.0910 0.4399 -0.3031 9170TIP3 H182133 6.408 7.405 11.809 -0.3540 -0.1490 -0.2988 9170TIP3 H282134 6.364 7.325 11.930 -1.0736 1.8977 0.8426 9171TIP3 OH282135 0.802 5.124 12.493 1.1302 -0.1984 0.2582 9171TIP3 H182136 0.843 5.092 12.412 3.0494 0.6819 0.8155 9171TIP3 H282137 0.875 5.134 12.554 0.3643 2.9114 0.8506 9172TIP3 OH282138 6.250 9.091 11.461 -0.9731 -0.6139 -0.4128 9172TIP3 H182139 6.289 9.040 11.390 -0.7352 1.8917 -2.2341 9172TIP3 H282140 6.320 9.152 11.487 -0.3329 -2.6696 3.4735 9173TIP3 OH282141 8.508 10.613 11.185 0.1070 -0.4215 -0.4032 9173TIP3 H182142 8.555 10.579 11.109 0.1837 -0.9244 -0.1332 9173TIP3 H282143 8.419 10.580 11.174 0.8306 -3.2261 1.3573 9174TIP3 OH282144 9.295 8.176 10.193 0.1838 0.2194 -0.3886 9174TIP3 H182145 9.322 8.221 10.273 0.1612 0.3057 -0.4297 9174TIP3 H282146 9.202 8.157 10.206 0.4559 -0.8502 0.1261 9175TIP3 OH282147 6.391 9.970 14.441 0.0439 -0.5352 -0.4843 9175TIP3 H182148 6.316 9.928 14.398 -0.8264 0.5239 -0.0471 9175TIP3 H282149 6.417 9.907 14.509 -2.1491 0.1389 1.1072 9176TIP3 OH282150 9.341 0.653 12.497 -0.5410 0.1186 0.0244 9176TIP3 H182151 9.283 0.637 12.422 0.0732 -0.5797 -0.3137 9176TIP3 H282152 9.296 0.613 12.571 -1.0696 0.6569 0.0008 9177TIP3 OH282153 4.643 0.109 11.855 0.3977 -0.3194 0.0864 9177TIP3 H182154 4.662 0.021 11.822 -0.3352 -0.4973 0.1296 9177TIP3 H282155 4.642 0.164 11.777 -1.2374 -0.7221 -0.2121 9178TIP3 OH282156 7.201 0.847 9.505 0.4039 0.3649 -0.8646 9178TIP3 H182157 7.280 0.877 9.551 -0.2175 1.0511 -0.2017 9178TIP3 H282158 7.188 0.757 9.534 0.4018 0.5723 -0.1979 9179TIP3 OH282159 6.441 4.358 11.131 -0.1115 0.0570 0.0617 9179TIP3 H182160 6.495 4.432 11.160 -1.0498 0.2086 1.4754 9179TIP3 H282161 6.505 4.292 11.103 0.8494 0.2489 1.6596 9180TIP3 OH282162 5.995 9.174 9.039 -0.0301 0.6076 -0.2077 9180TIP3 H182163 6.054 9.194 9.112 2.5697 -0.5505 -1.8605 9180TIP3 H282164 5.988 9.256 8.990 0.2244 0.7425 -0.0183 9181TIP3 OH282165 7.938 7.324 14.784 0.2227 -0.4738 0.1379 9181TIP3 H182166 8.008 7.261 14.800 0.4194 -0.2693 0.0742 9181TIP3 H282167 7.874 7.275 14.731 0.4976 -0.5412 -0.1369 9182TIP3 OH282168 2.379 7.086 11.069 0.0765 -0.3693 -0.0377 9182TIP3 H182169 2.436 7.042 11.132 1.3772 1.2490 0.0051 9182TIP3 H282170 2.291 7.075 11.104 0.8836 2.8945 3.8086 9183TIP3 OH282171 1.797 0.588 13.316 0.1697 -0.3932 -0.0887 9183TIP3 H182172 1.889 0.561 13.320 -0.1200 -1.3854 0.0884 9183TIP3 H282173 1.801 0.684 13.312 1.1965 -0.3924 0.4620 9184TIP3 OH282174 2.249 10.596 9.380 -0.0592 -0.1310 0.2093 9184TIP3 H182175 2.298 10.617 9.301 0.4572 0.8876 0.7847 9184TIP3 H282176 2.176 10.542 9.350 0.0321 0.3874 -0.9794 9185TIP3 OH282177 3.892 10.253 10.316 0.5209 -0.1955 -0.1624 9185TIP3 H182178 3.890 10.256 10.221 1.1798 -1.1047 -0.2100 9185TIP3 H282179 3.870 10.163 10.338 -0.8731 0.2948 0.6023 9186TIP3 OH282180 8.012 8.768 11.959 -0.2770 -0.3134 -0.1142 9186TIP3 H182181 7.957 8.793 11.884 0.6654 -0.3714 -0.8418 9186TIP3 H282182 7.959 8.791 12.035 -0.8514 0.7075 -0.7863 9187TIP3 OH282183 9.861 1.053 9.929 -0.3114 -0.0237 0.1319 9187TIP3 H182184 9.810 1.037 10.008 -1.2196 -2.1105 -0.8007 9187TIP3 H282185 9.928 0.984 9.929 -0.0786 0.1891 -0.7037 9188TIP3 OH282186 2.819 3.131 9.777 0.0014 -0.3273 -0.6053 9188TIP3 H182187 2.814 3.119 9.682 1.4773 0.4182 -0.8195 9188TIP3 H282188 2.785 3.050 9.814 -1.4835 -0.2612 -1.7429 9189TIP3 OH282189 7.206 11.439 12.801 -0.6744 0.1385 0.3385 9189TIP3 H182190 7.133 11.478 12.848 0.1180 1.8199 0.2629 9189TIP3 H282191 7.198 11.345 12.817 -2.2891 0.3767 1.0969 9190TIP3 OH282192 1.830 8.768 12.420 -0.1890 -0.1769 -0.2531 9190TIP3 H182193 1.878 8.686 12.407 -0.2893 -0.3138 0.2337 9190TIP3 H282194 1.825 8.779 12.515 -0.2856 0.3312 -0.3128 9191TIP3 OH282195 1.122 1.184 11.079 -0.1718 -0.3471 -0.0780 9191TIP3 H182196 1.207 1.204 11.117 0.2857 -0.9673 -0.7430 9191TIP3 H282197 1.121 1.231 10.996 0.1206 -1.4680 -0.7398 9192TIP3 OH282198 7.933 4.175 9.585 0.2081 -0.1864 0.0202 9192TIP3 H182199 7.916 4.229 9.508 0.9347 0.9804 0.6369 9192TIP3 H282200 7.846 4.151 9.617 -0.1967 1.4891 0.2890 9193TIP3 OH282201 11.222 8.332 13.946 -0.1439 -0.0978 -0.0805 9193TIP3 H182202 11.214 8.251 13.997 -0.2634 0.1473 0.2939 9193TIP3 H282203 11.138 8.377 13.959 0.0086 0.1922 -0.0997 9194TIP3 OH282204 7.896 6.802 11.921 -0.9428 -0.4373 -0.5666 9194TIP3 H182205 7.820 6.856 11.901 -2.3731 -1.7004 1.0838 9194TIP3 H282206 7.950 6.807 11.843 -2.6658 0.5853 -1.7748 9195TIP3 OH282207 3.664 9.922 8.537 0.4148 0.4918 0.2035 9195TIP3 H182208 3.731 9.906 8.471 -0.1044 0.4107 -0.3022 9195TIP3 H282209 3.712 9.962 8.610 1.1611 -0.3866 0.2054 9196TIP3 OH282210 4.702 4.345 12.835 -0.0437 0.1372 -0.1297 9196TIP3 H182211 4.689 4.354 12.741 -1.3115 0.7910 0.0796 9196TIP3 H282212 4.699 4.251 12.851 1.6257 -0.0915 -0.8963 9197TIP3 OH282213 1.105 1.323 7.755 0.0192 0.7074 0.3009 9197TIP3 H182214 1.189 1.290 7.786 -0.2885 -1.2175 -0.7594 9197TIP3 H282215 1.115 1.330 7.660 -1.0022 0.4721 0.1635 9198TIP3 OH282216 5.082 4.329 9.510 0.8799 -0.3818 0.2284 9198TIP3 H182217 5.084 4.414 9.554 0.5984 -1.6423 2.8632 9198TIP3 H282218 5.124 4.344 9.426 1.8723 2.1131 1.0941 9199TIP3 OH282219 8.804 10.172 13.941 0.0592 0.2860 -0.0504 9199TIP3 H182220 8.789 10.254 13.894 0.4312 0.6258 0.4116 9199TIP3 H282221 8.746 10.176 14.017 0.5095 0.3957 0.2942 9200TIP3 OH282222 6.042 3.429 9.890 -0.3951 -0.3131 -0.0029 9200TIP3 H182223 6.044 3.502 9.952 -0.4612 -0.8476 0.6354 9200TIP3 H282224 6.054 3.351 9.944 3.2595 -0.6303 -0.9943 9201TIP3 OH282225 11.181 7.987 10.038 0.3846 -0.3821 -0.0816 9201TIP3 H182226 11.086 7.998 10.045 0.5310 2.0689 -0.9992 9201TIP3 H282227 11.217 8.054 10.095 1.4957 1.3378 -2.6064 9202TIP3 OH282228 2.470 1.541 10.394 0.3339 -0.5952 -0.4852 9202TIP3 H182229 2.408 1.609 10.369 -0.1569 -1.3650 -1.4357 9202TIP3 H282230 2.488 1.557 10.486 0.3950 0.9407 -0.7399 9203TIP3 OH282231 6.268 1.207 11.955 -0.0452 -0.4447 0.0103 9203TIP3 H182232 6.183 1.167 11.935 0.2089 -0.2812 -1.5743 9203TIP3 H282233 6.280 1.272 11.886 0.2114 1.3907 1.6979 9204TIP3 OH282234 3.823 2.613 11.458 0.2587 0.3548 -0.3538 9204TIP3 H182235 3.807 2.577 11.545 -2.4643 -1.2083 -1.3519 9204TIP3 H282236 3.845 2.538 11.404 -3.9621 0.1373 -2.1543 9205TIP3 OH282237 3.592 0.637 7.535 0.5885 0.2764 0.6255 9205TIP3 H182238 3.529 0.609 7.469 0.5006 0.8521 0.4667 9205TIP3 H282239 3.674 0.647 7.487 0.6048 0.3666 0.6726 9206TIP3 OH282240 10.324 4.340 9.538 0.5914 -0.2952 0.0280 9206TIP3 H182241 10.406 4.389 9.540 0.7564 -0.5186 3.5889 9206TIP3 H282242 10.347 4.252 9.568 -1.1834 0.3467 3.8520 9207TIP3 OH282243 0.126 6.733 9.269 -0.7168 -0.3911 -0.2483 9207TIP3 H182244 0.196 6.678 9.235 -0.6173 0.5987 -1.7271 9207TIP3 H282245 0.149 6.747 9.361 1.4000 0.4419 -0.8493 9208TIP3 OH282246 7.659 2.210 9.270 -0.2267 -0.0580 0.3492 9208TIP3 H182247 7.610 2.290 9.251 0.5513 0.5205 0.7184 9208TIP3 H282248 7.601 2.139 9.242 -1.9651 0.5319 2.2298 9209TIP3 OH282249 0.674 10.937 12.800 -1.1676 -0.1016 -0.2075 9209TIP3 H182250 0.711 10.974 12.880 0.5898 0.1583 -1.0993 9209TIP3 H282251 0.593 10.986 12.786 -0.0429 1.8436 -0.1252 9210TIP3 OH282252 9.235 5.340 9.102 0.0177 0.1499 -0.3533 9210TIP3 H182253 9.200 5.379 9.022 -0.2217 0.7851 0.0567 9210TIP3 H282254 9.233 5.411 9.166 2.4958 0.3757 -0.4310 9211TIP3 OH282255 9.880 11.167 14.018 0.3908 0.0050 -0.2956 9211TIP3 H182256 9.931 11.133 13.944 2.1262 1.1732 0.3209 9211TIP3 H282257 9.868 11.091 14.075 0.3428 -0.5695 -1.0580 9212TIP3 OH282258 11.333 3.208 8.438 -0.3318 0.0108 0.1588 9212TIP3 H182259 11.300 3.129 8.480 0.9463 -0.6958 -0.1262 9212TIP3 H282260 11.261 3.236 8.381 -1.1930 -0.3343 1.0595 9213TIP3 OH282261 7.182 10.000 9.312 -0.2775 0.4100 -0.0696 9213TIP3 H182262 7.203 10.092 9.323 -1.6201 0.7551 -0.1962 9213TIP3 H282263 7.168 9.967 9.400 -1.8155 0.8617 -0.1116 9214TIP3 OH282264 7.593 9.965 11.184 -0.2370 -0.1875 0.2888 9214TIP3 H182265 7.557 9.931 11.102 -1.1007 0.0518 0.5560 9214TIP3 H282266 7.516 9.979 11.239 0.0073 2.7528 -0.0041 9215TIP3 OH282267 8.272 2.670 12.635 -0.1030 -0.2219 0.2791 9215TIP3 H182268 8.309 2.749 12.596 -2.1649 1.1502 0.9307 9215TIP3 H282269 8.348 2.613 12.651 1.2864 1.0347 -1.4655 9216TIP3 OH282270 11.603 3.750 14.445 0.3442 -0.3231 -0.1626 9216TIP3 H182271 11.520 3.761 14.399 0.1150 -1.1305 0.0357 9216TIP3 H282272 11.586 3.681 14.509 0.9458 0.0695 0.4290 9217TIP3 OH282273 11.221 1.664 8.093 0.0413 -0.1086 0.0133 9217TIP3 H182274 11.173 1.697 8.018 3.1121 1.9822 -1.2562 9217TIP3 H282275 11.279 1.597 8.057 2.1154 1.4679 0.2143 9218TIP3 OH282276 7.865 11.354 7.264 0.3810 -0.0924 0.0543 9218TIP3 H182277 7.910 11.285 7.217 1.9010 1.7833 -1.4006 9218TIP3 H282278 7.814 11.400 7.196 -0.6901 0.1836 1.0033 9219TIP3 OH282279 3.756 4.814 12.122 -0.4143 0.1992 -0.1181 9219TIP3 H182280 3.810 4.876 12.171 0.7039 -0.4424 -0.4994 9219TIP3 H282281 3.723 4.753 12.188 1.2892 -0.8104 -0.1398 9220TIP3 OH282282 9.180 3.607 8.065 -0.5026 0.6261 0.2282 9220TIP3 H182283 9.121 3.607 8.141 1.1064 -0.2855 1.5361 9220TIP3 H282284 9.195 3.700 8.048 -2.8535 0.9254 -0.6425 9221TIP3 OH282285 1.205 10.463 9.920 -0.4165 0.5165 0.1854 9221TIP3 H182286 1.208 10.483 10.013 0.0728 -0.9076 0.5104 9221TIP3 H282287 1.196 10.548 9.877 -1.8723 1.1002 1.5628 9222TIP3 OH282288 11.306 3.095 14.337 0.0856 0.2345 -0.1657 9222TIP3 H182289 11.329 3.004 14.317 0.8137 -0.1853 2.2348 9222TIP3 H282290 11.214 3.103 14.311 -0.2451 -1.4535 0.3458 9223TIP3 OH282291 11.420 0.163 9.318 0.3178 0.1113 0.4931 9223TIP3 H182292 11.446 0.201 9.401 -0.7367 -0.5613 1.1562 9223TIP3 H282293 11.333 0.200 9.300 0.2076 -0.3293 0.0839 9224TIP3 OH282294 11.144 5.050 8.280 -0.5822 0.0624 0.0734 9224TIP3 H182295 11.068 5.109 8.288 0.2830 1.0682 1.3308 9224TIP3 H282296 11.108 4.969 8.244 -2.0877 0.8338 -0.2414 9225TIP3 OH282297 2.487 10.575 10.294 0.2340 -0.4092 0.7578 9225TIP3 H182298 2.428 10.587 10.219 0.0923 -1.4400 0.6862 9225TIP3 H282299 2.491 10.480 10.306 -1.0847 -0.2597 3.0937 9226TIP3 OH282300 1.249 2.460 13.675 0.2039 -1.0988 0.2931 9226TIP3 H182301 1.329 2.507 13.652 -0.4042 -1.0114 -1.8228 9226TIP3 H282302 1.233 2.483 13.766 0.3915 2.1481 -0.3782 9227TIP3 OH282303 9.424 10.392 8.733 -0.0782 -0.0708 0.5774 9227TIP3 H182304 9.472 10.348 8.802 0.1140 -0.3048 0.2933 9227TIP3 H282305 9.480 10.467 8.709 -0.7004 0.7239 1.5109 9228TIP3 OH282306 7.552 9.881 8.074 0.1185 0.2843 0.2138 9228TIP3 H182307 7.525 9.968 8.106 -0.4475 -0.5875 2.2568 9228TIP3 H282308 7.542 9.824 8.150 1.8369 -1.3223 -0.6997 9229TIP3 OH282309 3.012 9.986 7.905 -0.1240 -0.3618 0.0229 9229TIP3 H182310 3.093 9.957 7.947 -0.0968 -0.4477 -0.0891 9229TIP3 H282311 2.990 10.068 7.950 -0.8710 -1.1695 1.2021 9230TIP3 OH282312 5.283 7.997 8.370 -0.0152 0.1764 0.1382 9230TIP3 H182313 5.311 7.929 8.432 -2.2893 -1.3417 -0.3891 9230TIP3 H282314 5.348 7.993 8.300 -0.1707 -1.5576 0.0583 9231TIP3 OH282315 5.415 9.280 9.756 0.3338 -0.0632 0.2516 9231TIP3 H182316 5.382 9.221 9.824 0.2594 -0.3232 -0.0089 9231TIP3 H282317 5.384 9.367 9.782 0.3717 -0.1511 0.5922 9232TIP3 OH282318 7.390 2.616 11.270 0.0774 0.2218 0.4381 9232TIP3 H182319 7.447 2.612 11.193 -0.3682 0.3293 0.0998 9232TIP3 H282320 7.451 2.627 11.343 0.4389 1.9390 -0.0588 9233TIP3 OH282321 1.883 7.377 9.416 0.3174 0.4590 0.0971 9233TIP3 H182322 1.875 7.456 9.471 0.2101 -0.2478 1.1228 9233TIP3 H282323 1.804 7.376 9.363 0.8064 1.6043 -0.7051 9234TIP3 OH282324 10.946 0.204 10.256 -0.0800 -0.1310 -0.0938 9234TIP3 H182325 10.888 0.246 10.319 -0.7605 -0.5315 -0.4382 9234TIP3 H282326 11.031 0.200 10.300 -0.4534 -0.0709 0.6417 9235TIP3 OH282327 10.174 0.629 14.142 -0.7864 0.2709 -0.4055 9235TIP3 H182328 10.158 0.567 14.213 -0.5476 1.0827 0.3757 9235TIP3 H282329 10.151 0.581 14.063 -3.5155 0.1318 0.3676 9236TIP3 OH282330 4.424 7.472 10.223 0.1809 -0.0816 -0.0366 9236TIP3 H182331 4.485 7.542 10.201 0.0024 -0.3248 -1.4109 9236TIP3 H282332 4.438 7.456 10.316 1.5896 0.4568 -0.1320 9237TIP3 OH282333 10.974 1.250 10.024 -0.8034 -0.1693 0.1184 9237TIP3 H182334 11.025 1.197 10.085 -2.3924 -1.5245 0.3342 9237TIP3 H282335 10.916 1.302 10.079 0.0198 1.0758 -0.1432 9238TIP3 OH282336 8.243 10.015 7.238 0.4018 -0.4566 -0.5743 9238TIP3 H182337 8.253 10.066 7.319 -0.6668 -1.2957 0.1182 9238TIP3 H282338 8.181 10.066 7.185 -0.7789 -1.0597 0.1775 9239TIP3 OH282339 10.727 9.311 15.240 0.0461 0.4325 -0.1922 9239TIP3 H182340 10.793 9.245 15.260 -0.0298 -0.0621 -1.5325 9239TIP3 H282341 10.778 9.391 15.223 0.4295 -0.2448 -2.4785 9240TIP3 OH282342 5.290 10.535 10.966 -0.4858 -0.5896 -0.3033 9240TIP3 H182343 5.255 10.479 11.034 -0.0933 -1.0277 -0.4554 9240TIP3 H282344 5.214 10.583 10.932 -0.6217 -0.0724 0.7006 9241TIP3 OH282345 7.015 5.600 8.801 -1.0186 0.3154 0.0304 9241TIP3 H182346 6.951 5.624 8.734 -1.6279 -0.5854 0.2807 9241TIP3 H282347 7.028 5.506 8.790 0.5819 0.5310 -0.2837 9242TIP3 OH282348 4.887 6.799 10.861 -0.0733 -0.5262 0.1393 9242TIP3 H182349 4.972 6.842 10.858 0.9544 -2.5253 -1.2542 9242TIP3 H282350 4.894 6.737 10.933 -0.8724 0.2360 0.9022 9243TIP3 OH282351 5.879 1.914 9.695 0.0235 -0.3189 -0.3085 9243TIP3 H182352 5.891 1.962 9.777 -0.1326 -0.1330 -0.3925 9243TIP3 H282353 5.788 1.932 9.670 0.5653 1.0561 -1.4233 9244TIP3 OH282354 8.347 2.499 8.416 0.1708 -0.0799 -0.3549 9244TIP3 H182355 8.362 2.559 8.344 -0.9256 1.3439 0.5433 9244TIP3 H282356 8.273 2.537 8.464 -0.5201 -2.1056 0.3052 9245TIP3 OH282357 0.775 9.620 12.367 -0.2532 -0.4571 0.6166 9245TIP3 H182358 0.800 9.682 12.298 -3.3176 0.7687 0.4825 9245TIP3 H282359 0.779 9.670 12.448 -0.8038 -0.6571 0.7716 9246TIP3 OH282360 3.634 6.007 14.372 0.4489 0.2231 0.1232 9246TIP3 H182361 3.719 5.997 14.415 0.9007 -0.1950 -0.8376 9246TIP3 H282362 3.574 6.032 14.443 1.3683 0.5410 0.8093 9247TIP3 OH282363 6.092 6.448 11.770 0.1112 0.0733 0.6588 9247TIP3 H182364 6.108 6.522 11.829 2.1140 -1.5004 2.2244 9247TIP3 H282365 6.157 6.383 11.794 0.1911 -1.1967 -2.4874 9248TIP3 OH282366 7.962 9.232 8.886 -0.1515 -0.5623 -0.5128 9248TIP3 H182367 7.884 9.282 8.909 0.5572 0.8941 -1.1320 9248TIP3 H282368 7.998 9.204 8.970 0.5498 1.7785 0.0492 9249TIP3 OH282369 4.302 5.751 11.043 -0.4379 -0.2952 -0.0696 9249TIP3 H182370 4.261 5.799 10.971 -1.2519 -1.5515 -0.4647 9249TIP3 H282371 4.378 5.709 11.005 0.4008 0.8242 0.3282 9250TIP3 OH282372 2.843 9.525 10.118 -0.2389 -0.4803 -0.2879 9250TIP3 H182373 2.916 9.482 10.074 0.1091 0.0917 -0.2671 9250TIP3 H282374 2.799 9.575 10.050 -0.4620 -0.6196 -0.2482 9251TIP3 OH282375 10.304 0.047 8.082 -0.0246 0.5993 -0.5248 9251TIP3 H182376 10.340 0.026 7.996 1.2831 -0.8604 0.3400 9251TIP3 H282377 10.380 0.075 8.133 -0.1428 -1.8710 1.1449 9252TIP3 OH282378 0.156 6.399 12.148 -0.4701 0.2444 0.5012 9252TIP3 H182379 0.154 6.362 12.060 -2.4724 -0.6585 0.8764 9252TIP3 H282380 0.241 6.443 12.153 0.4612 -1.2030 -1.2345 9253TIP3 OH282381 5.009 4.174 13.722 -0.2303 0.1095 -0.1448 9253TIP3 H182382 4.971 4.151 13.637 -0.5560 -3.1517 0.7671 9253TIP3 H282383 4.970 4.259 13.743 -0.8731 0.5535 -2.7854 9254TIP3 OH282384 1.174 5.595 15.005 -0.3106 -1.0708 0.2937 9254TIP3 H182385 1.131 5.614 14.922 0.6992 2.2023 0.3923 9254TIP3 H282386 1.266 5.613 14.990 -0.1079 -0.3975 2.1234 9255TIP3 OH282387 2.540 3.262 13.255 0.2773 -0.0885 0.2885 9255TIP3 H182388 2.588 3.301 13.182 0.2561 -1.5044 -0.4979 9255TIP3 H282389 2.583 3.297 13.333 -0.1529 2.0243 -0.3500 9256TIP3 OH282390 7.827 7.147 9.088 0.1891 0.1449 -0.0880 9256TIP3 H182391 7.851 7.175 9.176 -1.4364 -1.5619 0.9735 9256TIP3 H282392 7.857 7.056 9.083 -0.2059 0.0560 -1.0934 9257TIP3 OH282393 7.535 11.495 14.711 -0.0527 0.4683 0.0370 9257TIP3 H182394 7.597 11.462 14.776 1.5298 0.2651 -1.5111 9257TIP3 H282395 7.511 11.417 14.660 -0.3720 0.8202 -0.3515 9258TIP3 OH282396 5.168 0.031 13.353 0.1233 0.7574 -0.1844 9258TIP3 H182397 5.182 -0.031 13.282 -0.6783 0.8829 -0.4579 9258TIP3 H282398 5.179 0.117 13.312 -1.0898 0.8518 -0.3418 9259TIP3 OH282399 8.463 9.169 11.076 -0.7612 0.7860 -0.3083 9259TIP3 H182400 8.497 9.082 11.095 -1.8347 -0.1730 -2.4388 9259TIP3 H282401 8.369 9.156 11.062 -1.3529 2.6850 1.4093 9260TIP3 OH282402 3.975 6.071 12.031 0.0281 -0.4917 0.2731 9260TIP3 H182403 3.962 5.988 12.075 0.1126 -0.5292 0.2263 9260TIP3 H282404 3.916 6.132 12.076 -0.6901 -0.7782 -0.2582 9261TIP3 OH282405 11.119 9.079 7.944 -0.1826 0.4550 -0.4611 9261TIP3 H182406 11.138 8.985 7.944 1.7121 0.7456 -2.6255 9261TIP3 H282407 11.187 9.117 7.888 -1.1739 3.0767 -0.0264 9262TIP3 OH282408 9.749 8.310 14.955 -0.4281 -0.0256 -0.4913 9262TIP3 H182409 9.661 8.340 14.933 -1.1499 0.1408 2.2876 9262TIP3 H282410 9.761 8.230 14.905 -2.5686 -0.5722 -0.2098 9263TIP3 OH282411 0.102 8.475 8.200 -0.2187 -0.1643 0.3459 9263TIP3 H182412 0.029 8.486 8.262 -0.7510 -1.6203 0.0083 9263TIP3 H282413 0.060 8.448 8.118 0.5875 0.5376 -0.3090 9264TIP3 OH282414 5.629 3.779 9.696 0.4210 -0.2908 -0.1316 9264TIP3 H182415 5.551 3.733 9.727 0.6981 -0.6131 0.0850 9264TIP3 H282416 5.603 3.871 9.694 -0.9997 -0.6370 -3.0478 9265TIP3 OH282417 8.524 8.404 15.093 -0.1348 -0.6562 0.3744 9265TIP3 H182418 8.557 8.476 15.039 -1.4732 -0.3787 -0.1163 9265TIP3 H282419 8.503 8.445 15.177 0.8497 -0.8598 0.7365 9266TIP3 OH282420 6.287 7.697 10.998 0.3441 -0.5647 -0.3611 9266TIP3 H182421 6.247 7.775 10.961 0.7198 0.0057 0.3881 9266TIP3 H282422 6.221 7.662 11.058 0.7219 0.0288 0.4155 9267TIP3 OH282423 1.898 2.795 12.849 -0.6755 0.7475 0.3634 9267TIP3 H182424 1.807 2.825 12.856 -0.9201 0.0366 0.2973 9267TIP3 H282425 1.891 2.701 12.832 0.0467 0.9356 -1.0647 9268TIP3 OH282426 4.917 2.336 8.727 -0.1385 0.0648 -0.5616 9268TIP3 H182427 5.005 2.304 8.746 0.5701 0.4503 -2.8337 9268TIP3 H282428 4.924 2.431 8.733 -0.2091 0.1294 -1.3760 9269TIP3 OH282429 0.209 3.924 12.289 0.1162 -0.1630 0.0507 9269TIP3 H182430 0.279 3.902 12.350 1.0213 -1.6871 -1.4762 9269TIP3 H282431 0.242 4.000 12.241 -0.5865 1.0217 1.3747 9270TIP3 OH282432 6.901 1.281 11.009 -0.3189 -0.1832 0.5364 9270TIP3 H182433 6.818 1.324 10.985 -0.1770 0.7388 1.6488 9270TIP3 H282434 6.968 1.347 10.990 0.0759 -0.5746 0.5691 9271TIP3 OH282435 5.635 7.348 8.234 -0.4153 -0.0082 0.2753 9271TIP3 H182436 5.666 7.437 8.248 -2.8242 0.8054 0.9241 9271TIP3 H282437 5.652 7.303 8.317 -0.7404 0.3384 0.5299 9272TIP3 OH282438 4.858 7.748 9.975 0.2062 0.2580 0.1912 9272TIP3 H182439 4.842 7.817 10.039 -0.6572 0.1662 0.0971 9272TIP3 H282440 4.953 7.746 9.963 0.2529 1.2950 0.3385 9273TIP3 OH282441 1.746 1.765 12.495 0.1975 -0.7178 -0.0373 9273TIP3 H182442 1.700 1.806 12.422 0.6713 0.4315 0.2889 9273TIP3 H282443 1.820 1.721 12.455 -1.1544 -2.6355 -0.5760 9274TIP3 OH282444 2.130 4.590 13.366 -0.2513 0.6171 -0.0165 9274TIP3 H182445 2.200 4.537 13.404 -0.5150 0.4641 0.2612 9274TIP3 H282446 2.174 4.667 13.331 0.1252 0.2551 -0.3465 9275TIP3 OH282447 8.786 4.208 8.431 0.6157 -0.4379 -0.2198 9275TIP3 H182448 8.834 4.229 8.511 -0.9139 -1.2093 0.9457 9275TIP3 H282449 8.796 4.285 8.375 0.6601 0.6357 1.2307 9276TIP3 OH282450 4.689 0.796 13.720 0.0417 -0.2831 -0.2532 9276TIP3 H182451 4.677 0.858 13.648 1.2012 -0.2274 -0.4239 9276TIP3 H282452 4.776 0.759 13.705 -0.5361 -1.7801 -0.0166 9277TIP3 OH282453 3.712 1.646 12.418 0.1660 -0.0230 -0.0112 9277TIP3 H182454 3.617 1.650 12.411 0.1666 2.1100 0.5220 9277TIP3 H282455 3.728 1.607 12.504 -0.1812 -1.1041 -0.4148 9278TIP3 OH282456 3.493 11.563 8.580 -1.0055 0.2236 -0.1747 9278TIP3 H182457 3.408 11.537 8.617 -1.0601 -0.7259 -0.9370 9278TIP3 H282458 3.538 11.480 8.563 -0.5207 0.6811 -1.1630 9279TIP3 OH282459 0.416 4.885 11.273 -0.4266 0.1133 0.2983 9279TIP3 H182460 0.394 4.792 11.278 -1.4248 0.3925 2.4779 9279TIP3 H282461 0.472 4.900 11.350 -0.6412 1.3988 0.2186 9280TIP3 OH282462 0.736 9.832 10.887 0.3434 0.6418 -0.0804 9280TIP3 H182463 0.807 9.858 10.828 -1.4232 -0.7610 -3.0929 9280TIP3 H282464 0.738 9.736 10.885 -1.8384 0.5720 -0.5686 9281TIP3 OH282465 6.906 0.336 8.427 0.2543 -0.6409 0.1377 9281TIP3 H182466 6.909 0.249 8.468 0.3879 -1.0058 -0.6394 9281TIP3 H282467 6.843 0.385 8.481 1.8284 -0.4832 1.9681 9282TIP3 OH282468 4.446 8.296 8.745 0.1291 0.3121 -0.2097 9282TIP3 H182469 4.361 8.272 8.782 0.1737 -2.5254 -1.6416 9282TIP3 H282470 4.449 8.250 8.661 1.8613 2.8035 -1.6612 9283TIP3 OH282471 6.575 11.486 9.629 -0.0928 -0.5349 -0.5530 9283TIP3 H182472 6.570 11.391 9.631 -0.4314 -0.5204 1.8851 9283TIP3 H282473 6.648 11.505 9.570 0.8748 -2.3587 -0.0312 9284TIP3 OH282474 1.186 2.160 12.191 -0.2493 0.2923 0.4860 9284TIP3 H182475 1.261 2.191 12.140 -0.2865 0.5121 0.5659 9284TIP3 H282476 1.183 2.218 12.267 -0.6445 0.4310 0.3634 9285TIP3 OH282477 5.121 7.824 9.008 -0.5234 0.0369 0.3288 9285TIP3 H182478 5.040 7.801 9.054 0.3748 -1.5041 1.2435 9285TIP3 H282479 5.190 7.810 9.073 0.5642 0.4967 -0.6829 9286TIP3 OH282480 5.069 1.164 13.229 -0.2118 0.0780 0.0394 9286TIP3 H182481 5.062 1.151 13.134 2.3351 -1.0485 -0.0749 9286TIP3 H282482 4.999 1.110 13.266 -0.2180 -0.7757 -1.1500 9287TIP3 OH282483 3.238 3.704 11.847 -0.1360 -0.1593 0.2801 9287TIP3 H182484 3.176 3.646 11.802 -0.4623 1.1139 -1.0089 9287TIP3 H282485 3.291 3.741 11.777 0.8946 0.1598 1.1973 9288TIP3 OH282486 6.681 7.556 8.079 0.0370 0.1064 0.2665 9288TIP3 H182487 6.600 7.567 8.129 -0.5972 -0.7749 -0.5291 9288TIP3 H282488 6.677 7.466 8.046 0.4188 0.6406 -1.3660 9289TIP3 OH282489 8.506 1.009 8.527 -0.0702 0.3709 -0.1623 9289TIP3 H182490 8.435 0.960 8.567 -0.0411 0.9309 0.5879 9289TIP3 H282491 8.466 1.090 8.498 -0.2309 -0.2822 -1.8725 9290TIP3 OH282492 7.119 3.032 8.236 -0.0754 -0.5143 0.6300 9290TIP3 H182493 7.176 2.960 8.210 1.2263 0.7439 -0.1874 9290TIP3 H282494 7.178 3.095 8.279 0.0137 2.4084 -3.2119 9291TIP3 OH282495 6.398 6.059 8.673 -0.4347 -0.3212 -0.2562 9291TIP3 H182496 6.424 6.044 8.764 0.7813 1.0209 -0.3496 9291TIP3 H282497 6.448 6.136 8.646 -0.8171 -0.6580 -2.0565 9292TIP3 OH282498 0.536 7.650 13.868 -0.0792 -0.2207 0.5770 9292TIP3 H182499 0.507 7.562 13.842 -0.9597 0.5299 -1.1538 9292TIP3 H282500 0.599 7.675 13.800 -0.4805 0.8150 0.5777 9293TIP3 OH282501 9.373 3.339 11.151 -0.2105 0.0218 0.0593 9293TIP3 H182502 9.350 3.392 11.074 0.8250 1.9388 1.0082 9293TIP3 H282503 9.310 3.366 11.218 1.6482 1.7899 1.2177 9294TIP3 OH282504 6.558 9.514 11.554 -0.4353 -0.3774 0.4438 9294TIP3 H182505 6.484 9.536 11.499 -0.3528 -1.9549 -0.3471 9294TIP3 H282506 6.527 9.529 11.643 -0.9321 1.1267 0.0471 9295TIP3 OH282507 10.287 3.773 9.592 0.4684 0.1120 0.0818 9295TIP3 H182508 10.268 3.718 9.668 -1.2632 -0.9748 -1.0844 9295TIP3 H282509 10.380 3.757 9.573 0.1673 -1.9460 0.1611 9296TIP3 OH282510 11.349 0.025 11.988 0.3930 0.2585 -0.4931 9296TIP3 H182511 11.370 0.104 12.038 1.6889 -0.7962 0.7152 9296TIP3 H282512 11.412 0.026 11.916 -0.4760 0.9945 -1.2624 9297TIP3 OH282513 3.285 3.264 12.229 0.2416 -0.5287 0.1012 9297TIP3 H182514 3.339 3.249 12.151 0.2560 -0.7776 0.1588 9297TIP3 H282515 3.230 3.186 12.235 -0.9323 0.2075 -0.6164 9298TIP3 OH282516 1.951 2.642 13.925 -0.1108 -0.6094 0.0391 9298TIP3 H182517 1.934 2.673 13.836 -0.0010 0.4151 0.3628 9298TIP3 H282518 2.025 2.695 13.955 -0.5763 -0.4691 0.9815 9299TIP3 OH282519 5.971 11.311 14.236 -0.4246 0.1553 0.0925 9299TIP3 H182520 5.955 11.356 14.319 -2.3376 0.6299 -0.4841 9299TIP3 H282521 6.066 11.317 14.224 -0.3207 1.7975 1.2806 9300TIP3 OH282522 9.308 3.869 8.923 0.4684 -0.4509 0.8522 9300TIP3 H182523 9.224 3.858 8.968 -1.3176 1.2643 -1.7699 9300TIP3 H282524 9.347 3.781 8.923 -1.2695 -1.2876 2.1928 9301TIP3 OH282525 1.850 5.779 10.421 -0.5852 -0.3543 -0.4501 9301TIP3 H182526 1.822 5.844 10.357 0.4841 0.2198 -0.3586 9301TIP3 H282527 1.946 5.775 10.412 -0.7276 -5.1464 -3.5798 9302TIP3 OH282528 4.646 3.473 15.187 -0.1565 0.0531 0.6851 9302TIP3 H182529 4.708 3.447 15.119 1.4547 0.6513 1.8479 9302TIP3 H282530 4.681 3.433 15.267 0.5854 2.9561 1.9458 9303TIP3 OH282531 5.559 3.440 8.562 -0.3208 0.4492 0.5480 9303TIP3 H182532 5.527 3.506 8.624 -0.7992 -2.0571 3.1589 9303TIP3 H282533 5.506 3.362 8.580 -0.6268 -0.4290 -3.2358 9304TIP3 OH282534 4.243 10.190 13.502 -0.0181 -0.4846 0.1126 9304TIP3 H182535 4.275 10.126 13.438 0.9485 0.0909 -0.0015 9304TIP3 H282536 4.162 10.223 13.463 0.7601 0.1496 -1.0272 9305TIP3 OH282537 5.847 11.309 10.335 0.4900 -0.2771 -0.2166 9305TIP3 H182538 5.783 11.352 10.278 -0.2124 -0.0453 0.7188 9305TIP3 H282539 5.931 11.321 10.290 -0.0378 -0.1039 -1.1935 9306TIP3 OH282540 11.191 5.478 9.205 -0.4562 0.0473 -0.4338 9306TIP3 H182541 11.119 5.540 9.210 -0.1204 0.4269 -0.2035 9306TIP3 H282542 11.155 5.401 9.161 -0.5297 0.8992 -1.9144 9307TIP3 OH282543 5.722 5.473 15.396 -0.2022 0.7855 -0.3200 9307TIP3 H182544 5.766 5.556 15.377 -1.0935 1.1558 -0.8178 9307TIP3 H282545 5.714 5.471 15.491 3.3473 -0.5858 0.0923 9308TIP3 OH282546 5.652 7.490 12.470 -0.1486 -0.6415 0.0707 9308TIP3 H182547 5.675 7.398 12.459 1.3257 -0.2698 -0.2057 9308TIP3 H282548 5.722 7.538 12.425 -1.3861 0.5964 -0.6086 9309TIP3 OH282549 1.425 3.883 12.831 -0.0520 0.1093 -0.7088 9309TIP3 H182550 1.447 3.956 12.888 0.0102 -0.4614 0.0088 9309TIP3 H282551 1.421 3.807 12.889 -0.5553 -0.3836 -1.3677 9310TIP3 OH282552 10.587 3.585 12.950 0.0443 -0.2557 0.0585 9310TIP3 H182553 10.492 3.585 12.967 -0.2154 -2.7635 -0.9154 9310TIP3 H282554 10.624 3.537 13.024 0.7215 1.5753 0.9463 9311TIP3 OH282555 2.313 4.708 12.058 0.1433 0.8741 0.0028 9311TIP3 H182556 2.339 4.618 12.037 2.0929 1.8979 -2.5592 9311TIP3 H282557 2.279 4.703 12.147 -0.4990 -2.4962 -0.2915 9312TIP3 OH282558 9.897 0.940 10.351 -0.0303 0.4651 0.1448 9312TIP3 H182559 9.941 0.855 10.343 -1.4540 -0.3519 0.4760 9312TIP3 H282560 9.874 0.945 10.444 -3.2413 -0.5891 -0.4601 9313TIP3 OH282561 4.464 6.800 13.477 -0.1876 0.0461 0.5029 9313TIP3 H182562 4.548 6.781 13.518 -0.6693 0.9309 1.9664 9313TIP3 H282563 4.467 6.894 13.458 -1.0597 0.2019 1.0930 9314TIP3 OH282564 6.835 3.566 9.728 0.9441 0.4349 -0.1570 9314TIP3 H182565 6.792 3.621 9.661 1.1517 1.3255 0.4227 9314TIP3 H282566 6.926 3.562 9.700 1.0665 0.9521 0.1589 9315TIP3 OH282567 3.242 6.694 12.675 -0.3795 -0.4952 0.1843 9315TIP3 H182568 3.336 6.698 12.694 -0.0223 -1.6092 -1.1438 9315TIP3 H282569 3.217 6.784 12.657 0.5582 -0.2568 0.0172 9316TIP3 OH282570 0.543 1.705 11.335 0.3396 1.0113 -0.0069 9316TIP3 H182571 0.559 1.792 11.372 1.5499 0.5596 0.5531 9316TIP3 H282572 0.573 1.644 11.402 2.8606 0.1711 -1.7781 9317TIP3 OH282573 9.468 11.160 10.028 -0.2841 -0.2778 -0.5201 9317TIP3 H182574 9.469 11.070 9.993 -1.1983 0.3048 -2.2006 9317TIP3 H282575 9.522 11.210 9.967 0.9302 0.1719 0.9001 9318TIP3 OH282576 0.063 10.889 10.418 0.9070 -0.1408 0.0670 9318TIP3 H182577 0.079 10.980 10.395 -2.8678 0.7297 0.1040 9318TIP3 H282578 0.037 10.892 10.510 1.0331 -1.3026 0.1545 9319TIP3 OH282579 3.377 0.954 14.067 0.4043 -0.0205 0.0915 9319TIP3 H182580 3.418 1.039 14.079 -1.1150 0.4979 2.3817 9319TIP3 H282581 3.311 0.968 14.000 2.2718 -0.2812 -1.9006 9320TIP3 OH282582 4.981 9.737 12.099 0.3010 -0.2498 0.7786 9320TIP3 H182583 4.973 9.757 12.192 2.9851 0.2166 0.9969 9320TIP3 H282584 4.891 9.740 12.066 -0.7827 -0.7890 3.3891 9321TIP3 OH282585 0.620 0.159 12.028 -0.5086 -0.0653 -0.2355 9321TIP3 H182586 0.561 0.115 11.967 -0.3780 0.2863 -0.6213 9321TIP3 H282587 0.619 0.104 12.107 -0.1155 -0.9282 -0.8147 9322TIP3 OH282588 5.886 10.647 12.416 -0.4628 0.7356 0.5400 9322TIP3 H182589 5.920 10.726 12.459 1.0187 -0.5173 1.7814 9322TIP3 H282590 5.960 10.587 12.413 -1.4868 -0.5407 -0.5944 9323TIP3 OH282591 7.795 5.843 13.800 -0.2708 -0.6663 0.7406 9323TIP3 H182592 7.877 5.846 13.751 -0.8712 0.9272 -0.2441 9323TIP3 H282593 7.729 5.819 13.735 -1.3379 3.0351 0.2301 9324TIP3 OH282594 1.674 0.102 10.326 0.3309 0.3478 0.2591 9324TIP3 H182595 1.682 0.009 10.306 0.6280 -0.0936 2.2496 9324TIP3 H282596 1.694 0.146 10.243 0.9479 -1.3335 -0.5260 9325TIP3 OH282597 4.351 0.365 13.705 0.4616 0.1298 -0.1800 9325TIP3 H182598 4.402 0.445 13.691 -0.0510 0.9052 2.0927 9325TIP3 H282599 4.305 0.351 13.622 1.6545 1.3681 -1.0916 9326TIP3 OH282600 10.954 9.636 10.485 0.0162 0.4939 0.1021 9326TIP3 H182601 11.045 9.630 10.456 0.0460 -0.0946 0.2931 9326TIP3 H282602 10.924 9.545 10.487 -0.8924 0.7470 -0.9555 9327TIP3 OH282603 5.826 7.988 10.047 0.2088 0.3473 0.1585 9327TIP3 H182604 5.818 8.075 10.008 -0.3265 0.0588 -0.3998 9327TIP3 H282605 5.740 7.947 10.031 0.7699 -0.6320 -0.4691 9328TIP3 OH282606 2.195 6.347 9.473 0.2526 -0.1050 -0.7478 9328TIP3 H182607 2.269 6.334 9.414 0.9336 -1.2866 0.3076 9328TIP3 H282608 2.217 6.295 9.550 -0.8730 0.9478 0.3186 9329TIP3 OH282609 0.341 8.962 14.438 0.6148 0.4065 -0.1458 9329TIP3 H182610 0.357 8.971 14.344 0.2737 -0.0453 -0.2499 9329TIP3 H282611 0.373 9.044 14.476 1.2695 0.3704 -0.5901 9330TIP3 OH282612 6.709 3.161 14.010 0.4565 -0.3446 -0.8442 9330TIP3 H182613 6.672 3.114 13.935 0.6962 -1.8057 -0.0713 9330TIP3 H282614 6.649 3.235 14.024 -0.7058 -1.1928 -1.2288 9331TIP3 OH282615 5.247 2.263 11.297 0.5887 -0.3474 0.9621 9331TIP3 H182616 5.277 2.173 11.288 1.1138 -0.2410 1.5952 9331TIP3 H282617 5.325 2.312 11.324 0.6530 0.5539 -0.7070 9332TIP3 OH282618 3.518 0.838 12.961 -0.4435 0.5517 -0.2840 9332TIP3 H182619 3.591 0.795 13.004 -1.4405 -0.0877 0.8154 9332TIP3 H282620 3.475 0.769 12.911 0.3861 1.1752 -1.9491 9333TIP3 OH282621 6.689 4.813 9.043 -0.6938 0.1396 -0.4766 9333TIP3 H182622 6.758 4.878 9.056 -0.8988 0.2878 -0.1120 9333TIP3 H282623 6.629 4.854 8.981 -1.1737 0.5787 0.2671 9334TIP3 OH282624 7.944 1.643 8.976 0.0046 0.1576 0.3720 9334TIP3 H182625 8.008 1.713 8.978 0.6092 -0.3786 0.1035 9334TIP3 H282626 7.874 1.676 8.920 0.2799 0.5443 0.2516 9335TIP3 OH282627 3.304 7.720 11.849 0.2723 -0.1484 -0.4012 9335TIP3 H182628 3.281 7.735 11.941 1.3101 1.0169 -0.3074 9335TIP3 H282629 3.329 7.807 11.816 0.7940 -0.7081 -1.5339 9336TIP3 OH282630 2.053 1.235 12.101 -0.0681 0.3310 -0.0196 9336TIP3 H182631 2.063 1.147 12.138 2.8922 0.8832 0.7545 9336TIP3 H282632 1.996 1.281 12.163 2.3365 0.3206 2.3595 9337TIP3 OH282633 10.637 8.996 9.488 0.4073 0.4678 0.0680 9337TIP3 H182634 10.547 9.022 9.470 0.2364 -0.7842 -1.0770 9337TIP3 H282635 10.657 8.931 9.421 2.8091 2.0220 -0.8680 9338TIP3 OH282636 5.537 3.531 15.130 -0.3458 -0.6835 -0.0330 9338TIP3 H182637 5.539 3.552 15.037 1.0615 1.1172 0.3513 9338TIP3 H282638 5.617 3.570 15.165 -0.8664 -1.2774 1.9545 9339TIP3 OH282639 5.511 0.180 10.993 -0.2802 0.1666 0.3751 9339TIP3 H182640 5.443 0.239 10.961 -0.6524 0.2106 1.2240 9339TIP3 H282641 5.511 0.192 11.088 -0.5969 -1.4448 0.6111 9340TIP3 OH282642 0.982 7.765 8.882 0.9156 0.0995 -0.1792 9340TIP3 H182643 0.904 7.774 8.937 0.0570 1.1476 -1.5056 9340TIP3 H282644 0.948 7.760 8.793 2.1294 -3.6806 -0.5859 9341TIP3 OH282645 5.272 5.477 1.486 -0.0355 0.0393 -0.2487 9341TIP3 H182646 5.234 5.402 1.439 -0.3240 0.4756 -0.7283 9341TIP3 H282647 5.280 5.545 1.419 0.5190 0.3338 0.1141 9342TIP3 OH282648 10.045 7.089 10.844 -0.4129 0.3030 0.2825 9342TIP3 H182649 9.999 7.146 10.906 -0.8864 0.3714 -0.1198 9342TIP3 H282650 9.978 7.067 10.779 0.1192 0.3676 -0.2911 9343TIP3 OH282651 11.012 5.765 12.750 0.3470 0.1347 0.2409 9343TIP3 H182652 11.085 5.708 12.775 0.9926 0.3856 -1.0280 9343TIP3 H282653 11.054 5.842 12.712 -0.5741 -0.1998 -1.5349 9344TIP3 OH282654 1.538 11.431 7.939 0.0958 -0.6380 -0.2591 9344TIP3 H182655 1.525 11.462 7.850 0.0413 -0.9361 -0.3584 9344TIP3 H282656 1.632 11.417 7.947 0.1736 -0.0391 -0.0711 9345TIP3 OH282657 11.144 2.373 10.262 -0.0177 -0.0148 0.3547 9345TIP3 H182658 11.186 2.391 10.178 1.1069 0.4871 1.0111 9345TIP3 H282659 11.207 2.402 10.328 -1.1590 0.2238 1.3762 9346TIP3 OH282660 0.774 10.446 10.407 -0.5243 -0.4636 -0.5120 9346TIP3 H182661 0.849 10.468 10.462 -1.9076 1.2543 0.7985 9346TIP3 H282662 0.739 10.366 10.446 0.6005 -1.3338 -1.1873 9347TIP3 OH282663 11.538 7.390 3.225 0.9145 -0.0173 0.1140 9347TIP3 H182664 11.550 7.469 3.172 0.1966 -0.8417 -1.3304 9347TIP3 H282665 11.599 7.401 3.298 1.2882 1.5687 -0.3924 9348TIP3 OH282666 5.097 6.304 9.731 -0.3445 0.0953 0.0092 9348TIP3 H182667 5.140 6.268 9.809 -0.0078 -2.8522 -1.3715 9348TIP3 H282668 5.048 6.230 9.695 -1.8009 1.8018 -1.6983 9349TIP3 OH282669 9.132 1.157 10.872 0.2102 -0.7888 0.1814 9349TIP3 H182670 9.163 1.207 10.796 0.9014 -1.0602 0.2757 9349TIP3 H282671 9.107 1.072 10.835 -1.2861 -0.2811 -0.0318 9350TIP3 OH282672 10.104 2.925 8.035 -0.2954 -0.0336 0.1936 9350TIP3 H182673 10.162 3.001 8.027 -1.2825 0.9772 1.9435 9350TIP3 H282674 10.020 2.955 8.001 -0.5137 -0.5640 0.2593 9351TIP3 OH282675 0.754 6.832 8.028 0.1140 -0.2174 -0.3473 9351TIP3 H182676 0.793 6.857 7.944 -0.1938 0.6796 -0.2394 9351TIP3 H282677 0.828 6.800 8.080 0.2784 -0.9464 -1.0101 9352TIP3 OH282678 3.561 2.027 12.285 -0.1892 -0.0139 0.3063 9352TIP3 H182679 3.602 2.112 12.298 0.5486 0.1344 -2.3286 9352TIP3 H282680 3.475 2.047 12.250 0.5811 -0.2354 -1.9180 9353TIP3 OH282681 5.833 8.516 9.293 0.4644 0.8345 0.1442 9353TIP3 H182682 5.884 8.509 9.374 0.1624 -0.4622 0.2465 9353TIP3 H282683 5.894 8.554 9.230 0.4272 2.7626 1.1920 9354TIP3 OH282684 4.107 3.458 7.900 0.2302 0.1071 -0.0180 9354TIP3 H182685 4.021 3.489 7.929 0.2261 0.4031 -0.3375 9354TIP3 H282686 4.098 3.363 7.893 -0.2565 0.1968 -0.6615 9355TIP3 OH282687 3.733 1.234 13.581 -0.4175 0.1080 -0.6149 9355TIP3 H182688 3.786 1.203 13.508 0.0968 -2.3142 0.6753 9355TIP3 H282689 3.650 1.187 13.573 -0.1180 -0.7036 0.6725 9356TIP3 OH282690 10.442 4.102 10.554 -0.1521 -0.1056 -0.1760 9356TIP3 H182691 10.445 4.196 10.569 -3.7221 0.0966 0.0996 9356TIP3 H282692 10.411 4.065 10.636 1.3307 -1.5838 -0.2319 9357TIP3 OH282693 0.268 4.455 4.183 -0.9593 0.4864 -0.7283 9357TIP3 H182694 0.262 4.391 4.113 1.4389 -1.3170 0.5583 9357TIP3 H282695 0.232 4.410 4.260 0.9964 0.4613 0.2580 9358TIP3 OH282696 3.907 9.929 9.998 0.0441 0.2931 0.6618 9358TIP3 H182697 3.893 10.022 9.983 -0.9443 0.2984 1.5216 9358TIP3 H282698 3.863 9.885 9.925 1.6868 0.5091 -0.5125 9359TIP3 OH282699 7.286 8.289 12.850 0.4704 -0.5345 -0.3269 9359TIP3 H182700 7.291 8.375 12.809 -0.6054 -0.6036 -0.6271 9359TIP3 H282701 7.203 8.252 12.819 0.1745 -1.0477 1.0125 9360TIP3 OH282702 7.932 4.573 8.550 1.0102 0.2717 -0.2180 9360TIP3 H182703 7.953 4.516 8.475 -2.1285 -1.2854 -0.0700 9360TIP3 H282704 7.852 4.618 8.525 -0.1091 -0.2570 2.1359 9361TIP3 OH282705 3.544 2.482 11.787 -0.2244 -0.4862 -0.0919 9361TIP3 H182706 3.601 2.416 11.825 1.0673 -0.7190 -2.2333 9361TIP3 H282707 3.576 2.493 11.697 -2.9152 0.1333 -1.1003 9362TIP3 OH282708 3.372 0.863 11.141 0.0885 0.2309 0.0815 9362TIP3 H182709 3.394 0.802 11.071 -0.0237 -0.8488 0.9623 9362TIP3 H282710 3.296 0.824 11.185 -0.6071 1.4968 0.0721 9363TIP3 OH282711 4.425 10.531 8.271 0.1010 -0.1177 -0.1026 9363TIP3 H182712 4.518 10.549 8.254 -0.0482 2.3503 1.1585 9363TIP3 H282713 4.382 10.546 8.187 0.5898 1.1576 -0.1489 9364TIP3 OH282714 2.493 6.923 11.239 -0.0492 -0.2440 -0.1355 9364TIP3 H182715 2.421 6.865 11.265 -0.2413 0.3474 0.6965 9364TIP3 H282716 2.525 6.886 11.157 -1.7751 -0.1070 -0.9275 9365TIP3 OH282717 5.333 1.428 12.971 -0.1549 0.6608 0.0929 9365TIP3 H182718 5.418 1.472 12.979 0.5867 -0.9561 1.6157 9365TIP3 H282719 5.352 1.343 12.932 -1.6584 1.7271 -3.4127 9366TIP3 OH282720 6.991 0.420 7.150 0.2009 -0.1630 -0.9140 9366TIP3 H182721 6.969 0.499 7.102 -0.0307 0.0187 -0.5170 9366TIP3 H282722 6.989 0.447 7.242 0.1725 -0.6172 -0.7794 9367TIP3 OH282723 4.416 2.213 13.512 -0.8728 0.4709 -0.1288 9367TIP3 H182724 4.393 2.299 13.475 -1.3223 0.3794 -0.0677 9367TIP3 H282725 4.506 2.198 13.482 -0.5546 1.2537 0.4043 9368TIP3 OH282726 0.030 7.223 8.348 0.0377 0.2692 -0.0277 9368TIP3 H182727 0.016 7.275 8.427 0.9144 1.0357 -0.3651 9368TIP3 H282728 0.060 7.286 8.282 1.4767 -0.6836 -0.3399 9369TIP3 OH282729 5.138 5.036 12.416 0.1748 -0.3937 -0.2778 9369TIP3 H182730 5.109 4.999 12.333 1.3432 0.3713 -1.0718 9369TIP3 H282731 5.119 5.129 12.409 0.0776 -0.3557 0.4105 9370TIP3 OH282732 10.001 3.703 12.209 0.6034 -0.0155 -0.5542 9370TIP3 H182733 9.984 3.662 12.293 0.9003 0.5520 -0.2128 9370TIP3 H282734 10.094 3.684 12.192 0.9155 1.0295 -0.0955 9371TIP3 OH282735 8.778 4.108 14.333 -0.3157 -0.0361 0.0199 9371TIP3 H182736 8.746 4.199 14.331 0.0800 0.1007 -0.8079 9371TIP3 H282737 8.730 4.065 14.263 -1.8492 -0.9647 1.5807 9372TIP3 OH282738 9.768 0.835 13.501 -0.4022 -0.1334 -0.2970 9372TIP3 H182739 9.827 0.885 13.556 -1.3706 1.0493 -0.2751 9372TIP3 H282740 9.740 0.761 13.555 1.8225 -1.3467 -0.6729 9373TIP3 OH282741 7.221 4.831 13.639 0.2399 -0.3114 0.0110 9373TIP3 H182742 7.131 4.842 13.671 -0.0822 0.4094 -1.0754 9373TIP3 H282743 7.246 4.743 13.667 -0.5526 -0.2610 0.9191 9374TIP3 OH282744 2.546 10.042 11.226 0.4941 -0.3554 0.2699 9374TIP3 H182745 2.572 10.064 11.137 -0.0245 -0.2780 0.1356 9374TIP3 H282746 2.462 10.085 11.238 1.5033 1.4055 1.5308 9375TIP3 OH282747 6.864 8.884 8.343 -0.5415 -0.2797 0.1448 9375TIP3 H182748 6.825 8.951 8.285 1.0594 0.1099 -0.5426 9375TIP3 H282749 6.868 8.926 8.429 -4.6296 -1.4818 1.1623 9376TIP3 OH282750 6.913 5.313 9.750 -0.4665 0.6609 -0.1683 9376TIP3 H182751 7.001 5.274 9.746 -0.9335 -0.3822 -0.8579 9376TIP3 H282752 6.929 5.406 9.763 0.7485 0.4976 -0.3020 9377TIP3 OH282753 9.542 8.276 8.313 -0.1737 0.1452 0.1390 9377TIP3 H182754 9.515 8.211 8.249 -1.1894 0.7597 -0.0659 9377TIP3 H282755 9.602 8.229 8.371 -1.2912 -1.1188 0.3140 9378TIP3 OH282756 0.019 7.222 9.766 0.4613 -0.7426 0.2800 9378TIP3 H182757 0.024 7.147 9.825 0.0466 -1.2184 -0.2738 9378TIP3 H282758 0.100 7.218 9.715 0.5894 -0.6228 0.4735 9379TIP3 OH282759 11.455 2.170 13.785 -0.4502 -0.5703 0.6761 9379TIP3 H182760 11.455 2.243 13.723 0.5811 0.6394 2.0193 9379TIP3 H282761 11.477 2.093 13.732 3.6769 0.8812 -0.1170 9380TIP3 OH282762 5.229 5.349 12.250 0.3287 0.6879 0.0385 9380TIP3 H182763 5.280 5.380 12.325 0.5496 0.3175 0.0487 9380TIP3 H282764 5.145 5.323 12.287 0.4018 0.5992 0.1462 9381TIP3 OH282765 10.416 5.280 9.372 -0.5095 -0.0551 0.9408 9381TIP3 H182766 10.489 5.234 9.330 -1.1025 -1.0148 0.9248 9381TIP3 H282767 10.443 5.372 9.374 0.2361 -0.2363 -0.0474 9382TIP3 OH282768 7.780 2.051 12.956 -0.4147 -0.0406 -0.0692 9382TIP3 H182769 7.764 2.111 13.030 -0.9667 -0.2132 -0.0435 9382TIP3 H282770 7.872 2.027 12.965 -0.7799 -1.0719 1.3260 9383TIP3 OH282771 3.747 3.673 8.680 0.2138 -0.9746 -0.0639 9383TIP3 H182772 3.717 3.745 8.735 0.1014 0.5369 -1.9864 9383TIP3 H282773 3.739 3.595 8.735 0.6609 0.4967 2.2052 9384TIP3 OH282774 7.606 3.129 7.916 0.8403 0.5645 0.3841 9384TIP3 H182775 7.660 3.059 7.880 1.7966 0.7653 1.3789 9384TIP3 H282776 7.668 3.188 7.958 -0.1661 0.6831 1.7581 9385TIP3 OH282777 1.573 8.854 13.232 0.5899 -0.2178 0.1071 9385TIP3 H182778 1.513 8.780 13.229 0.1763 0.1316 -0.4422 9385TIP3 H282779 1.525 8.926 13.191 1.2903 0.1361 -0.1141 9386TIP3 OH282780 8.495 6.354 11.857 0.7266 -0.3068 0.6796 9386TIP3 H182781 8.513 6.271 11.814 0.4040 -0.4002 0.7202 9386TIP3 H282782 8.474 6.330 11.947 -0.1926 -0.2595 0.4834 9387TIP3 OH282783 9.328 9.116 10.178 -0.3613 -0.3248 -0.5097 9387TIP3 H182784 9.397 9.158 10.229 -0.7538 -0.5883 0.2479 9387TIP3 H282785 9.247 9.138 10.224 -0.9978 1.4210 -2.3178 9388TIP3 OH282786 4.856 2.376 11.034 0.4802 -0.5180 -0.2669 9388TIP3 H182787 4.945 2.340 11.043 0.2835 -0.7320 0.9851 9388TIP3 H282788 4.868 2.471 11.041 0.7007 -0.4953 -0.9205 9389TIP3 OH282789 4.358 6.992 13.929 0.2961 -0.0725 -0.3991 9389TIP3 H182790 4.376 7.037 14.012 -0.2436 0.6221 -0.6407 9389TIP3 H282791 4.408 6.911 13.933 -0.1799 -0.3253 0.8576 9390TIP3 OH282792 6.744 7.244 14.812 -0.4290 0.6533 -0.1610 9390TIP3 H182793 6.730 7.150 14.823 0.9892 0.4890 0.5331 9390TIP3 H282794 6.811 7.266 14.877 -0.5859 2.1034 -0.4558 9391TIP3 OH282795 1.266 1.131 9.618 -0.0279 0.4770 -0.6218 9391TIP3 H182796 1.204 1.164 9.683 -0.5237 0.3724 -1.0359 9391TIP3 H282797 1.324 1.205 9.600 0.9785 0.1061 0.9464 9392TIP3 OH282798 3.404 6.514 10.505 0.0856 0.1430 0.3108 9392TIP3 H182799 3.422 6.475 10.591 -0.0216 -0.8829 -0.1147 9392TIP3 H282800 3.308 6.516 10.499 0.0625 -1.9518 -0.7013 9393TIP3 OH282801 7.399 8.323 13.804 -0.2610 0.2840 -0.0041 9393TIP3 H182802 7.429 8.266 13.875 -1.2729 -0.4365 -0.1239 9393TIP3 H282803 7.478 8.366 13.772 0.5344 -1.0476 0.1001 9394TIP3 OH282804 3.516 4.164 9.622 -0.2796 -0.2553 0.7370 9394TIP3 H182805 3.471 4.244 9.653 0.7270 1.2023 -1.3247 9394TIP3 H282806 3.609 4.186 9.625 -0.0082 -1.1667 -0.3405 9395TIP3 OH282807 2.155 4.540 10.721 -0.3429 0.2024 0.0421 9395TIP3 H182808 2.105 4.505 10.646 0.4301 1.6008 -1.1758 9395TIP3 H282809 2.110 4.504 10.798 -1.6649 -0.6352 -1.0619 9396TIP3 OH282810 4.311 1.627 10.618 -0.0206 0.1848 -0.7076 9396TIP3 H182811 4.298 1.553 10.558 1.1794 0.1201 -0.9238 9396TIP3 H282812 4.277 1.596 10.702 0.1580 -0.4950 -0.8737 9397TIP3 OH282813 11.019 11.296 12.153 -0.3822 -0.7192 0.4283 9397TIP3 H182814 11.098 11.325 12.200 -0.9408 2.4720 -0.3402 9397TIP3 H282815 11.045 11.297 12.061 -0.9572 -0.9025 0.2594 9398TIP3 OH282816 0.655 3.296 13.932 0.3481 0.2316 0.1772 9398TIP3 H182817 0.620 3.241 14.002 0.2976 -1.2514 -0.9731 9398TIP3 H282818 0.749 3.282 13.935 0.3943 0.5625 0.2771 9399TIP3 OH282819 6.951 6.430 9.031 -0.2767 -0.1953 -0.1829 9399TIP3 H182820 7.001 6.504 8.995 -0.5813 0.2408 0.2689 9399TIP3 H282821 7.018 6.371 9.066 -0.0742 0.8024 1.2303 9400TIP3 OH282822 1.693 9.162 10.269 0.5984 0.6593 0.6821 9400TIP3 H182823 1.787 9.154 10.287 0.5875 -1.7944 -0.0468 9400TIP3 H282824 1.676 9.097 10.201 -1.7853 0.4688 1.3754 9401TIP3 OH282825 2.926 4.661 9.045 -0.5760 0.3717 -0.1466 9401TIP3 H182826 2.858 4.728 9.054 1.0905 2.2189 -0.3031 9401TIP3 H282827 2.952 4.667 8.953 1.2601 1.3345 0.3765 9402TIP3 OH282828 8.251 7.430 10.562 0.2427 -0.4366 -0.0763 9402TIP3 H182829 8.170 7.482 10.562 1.1328 0.9873 -0.0513 9402TIP3 H282830 8.236 7.362 10.496 0.0726 1.5348 -2.1779 9403TIP3 OH282831 11.499 9.570 13.589 0.1003 0.5479 0.0292 9403TIP3 H182832 11.573 9.623 13.562 -1.6500 2.1507 -1.9746 9403TIP3 H282833 11.502 9.493 13.532 -0.2076 1.0151 -0.6313 9404TIP3 OH282834 5.440 8.577 12.875 0.3823 -0.3867 0.0250 9404TIP3 H182835 5.401 8.653 12.831 -0.4661 -1.0181 -0.3301 9404TIP3 H282836 5.529 8.605 12.896 -0.3445 1.2295 1.1827 9405TIP3 OH282837 0.460 6.900 15.123 0.1307 0.1712 -0.1006 9405TIP3 H182838 0.491 6.823 15.075 -0.1395 -0.1565 0.2424 9405TIP3 H282839 0.539 6.941 15.157 0.3171 0.3415 -0.7240 9406TIP3 OH282840 0.203 1.316 8.865 0.2888 0.4065 -0.1726 9406TIP3 H182841 0.128 1.283 8.914 -0.2632 2.0004 0.1409 9406TIP3 H282842 0.279 1.278 8.908 -0.3192 -1.8978 -0.9962 9407TIP3 OH282843 10.388 7.212 8.750 -0.0056 0.3330 0.1859 9407TIP3 H182844 10.342 7.287 8.787 0.8462 0.8994 0.1333 9407TIP3 H282845 10.320 7.158 8.711 -0.6147 1.1733 0.0616 9408TIP3 OH282846 7.970 1.218 7.655 0.6128 -0.1863 -0.4972 9408TIP3 H182847 8.030 1.284 7.691 -0.2498 -0.0532 0.7717 9408TIP3 H282848 8.023 1.139 7.647 0.6976 -0.4181 1.7745 9409TIP3 OH282849 6.317 0.047 13.696 -0.1730 -0.3720 0.2998 9409TIP3 H182850 6.251 -0.014 13.663 -0.0185 -0.9414 1.0026 9409TIP3 H282851 6.346 0.007 13.779 -0.1991 0.7460 0.8618 9410TIP3 OH282852 5.350 1.610 10.231 -0.3914 -0.0908 0.4586 9410TIP3 H182853 5.328 1.690 10.280 0.5784 1.0598 -0.8865 9410TIP3 H282854 5.350 1.638 10.139 1.5275 -1.2417 0.0473 9411TIP3 OH282855 8.052 3.083 12.367 0.1222 0.1330 -0.4571 9411TIP3 H182856 8.068 2.991 12.347 -0.7394 0.1569 -1.3279 9411TIP3 H282857 8.133 3.128 12.343 0.4681 -0.3701 -0.2258 9412TIP3 OH282858 2.988 5.536 9.718 -0.1810 -0.4761 -0.5902 9412TIP3 H182859 2.897 5.523 9.693 -0.4366 -0.5523 0.3535 9412TIP3 H282860 2.998 5.488 9.800 0.7990 -0.7459 -0.8503 9413TIP3 OH282861 0.211 1.576 8.760 0.0104 -0.1343 -0.2028 9413TIP3 H182862 0.212 1.491 8.804 -0.1477 -0.1352 -0.2030 9413TIP3 H282863 0.130 1.577 8.710 -0.6816 0.5697 0.8980 9414TIP3 OH282864 1.879 2.158 8.828 0.1917 0.3615 0.3441 9414TIP3 H182865 1.895 2.247 8.795 1.0954 0.2450 0.4416 9414TIP3 H282866 1.950 2.142 8.890 -0.3243 -0.1979 0.8047 9415TIP3 OH282867 5.577 3.716 14.608 0.5275 0.2374 -0.7527 9415TIP3 H182868 5.550 3.625 14.597 0.0174 0.2147 0.5298 9415TIP3 H282869 5.553 3.758 14.525 -0.1730 -0.5730 -0.9751 9416TIP3 OH282870 3.985 10.527 14.351 0.2709 -0.4807 0.1785 9416TIP3 H182871 4.031 10.443 14.343 -1.5336 -1.5682 0.5752 9416TIP3 H282872 3.974 10.539 14.445 -1.1072 -0.7842 0.0822 9417TIP3 OH282873 10.855 7.687 11.915 0.6529 0.4281 0.1986 9417TIP3 H182874 10.929 7.724 11.868 0.5649 -0.1486 -0.4185 9417TIP3 H282875 10.889 7.666 12.002 0.9404 1.0910 0.2470 9418TIP3 OH282876 1.387 9.244 7.604 -0.4470 -0.2664 0.1709 9418TIP3 H182877 1.344 9.296 7.672 -0.7251 0.6284 -0.6669 9418TIP3 H282878 1.324 9.176 7.582 -1.0618 0.4513 -0.3567 9419TIP3 OH282879 2.387 0.859 9.984 -0.4279 0.0787 0.6224 9419TIP3 H182880 2.348 0.855 9.897 0.0160 -1.2804 0.4673 9419TIP3 H282881 2.471 0.905 9.971 -0.0286 -0.7509 0.1872 9420TIP3 OH282882 9.205 9.457 10.154 -0.0208 -0.2125 0.0535 9420TIP3 H182883 9.278 9.481 10.096 1.3978 0.3139 1.9373 9420TIP3 H282884 9.239 9.472 10.242 -1.5309 -2.4886 1.1194 9421TIP3 OH282885 2.986 10.072 14.613 0.2328 0.0260 0.0151 9421TIP3 H182886 2.991 10.076 14.708 0.5458 0.6747 -0.0235 9421TIP3 H282887 3.001 10.162 14.584 0.0283 -0.1436 -0.6453 9422TIP3 OH282888 0.680 9.363 12.906 -0.3927 -0.2883 -0.1463 9422TIP3 H182889 0.770 9.396 12.905 -0.5106 0.0320 -1.3076 9422TIP3 H282890 0.683 9.287 12.964 0.4909 0.0668 0.3035 9423TIP3 OH282891 2.843 6.392 10.194 0.4649 -0.4802 -0.3918 9423TIP3 H182892 2.932 6.424 10.181 1.0074 -1.3488 0.9080 9423TIP3 H282893 2.850 6.296 10.190 -0.5489 -0.5502 -1.0322 9424TIP3 OH282894 3.177 5.976 12.155 -0.6219 -0.2656 -0.0905 9424TIP3 H182895 3.172 5.933 12.070 1.1477 -0.2064 -0.2587 9424TIP3 H282896 3.226 6.057 12.138 -1.8078 0.6570 0.6684 9425TIP3 OH282897 7.422 8.985 8.999 -0.3516 -0.1229 0.0590 9425TIP3 H182898 7.489 9.051 8.984 0.1222 -0.4708 0.6159 9425TIP3 H282899 7.457 8.930 9.069 -1.0528 -0.5334 0.1000 9426TIP3 OH282900 2.817 2.733 9.015 -0.2339 0.3377 0.2434 9426TIP3 H182901 2.855 2.722 9.102 -0.6116 -1.6798 0.2201 9426TIP3 H282902 2.804 2.827 9.005 0.6187 0.6782 2.0115 9427TIP3 OH282903 0.512 10.646 7.946 0.3729 0.1479 0.5308 9427TIP3 H182904 0.495 10.585 7.873 -0.9364 0.1009 0.8548 9427TIP3 H282905 0.462 10.610 8.019 -0.3383 1.5525 0.7598 9428TIP3 OH282906 1.982 9.105 8.098 0.0648 0.4808 0.5049 9428TIP3 H182907 2.062 9.089 8.047 -0.0703 -0.3236 0.5381 9428TIP3 H282908 1.924 9.032 8.075 -0.1293 0.2943 1.5431 9429TIP3 OH282909 2.752 6.338 8.712 0.1319 0.2037 0.4530 9429TIP3 H182910 2.785 6.355 8.624 -0.4891 -0.6303 0.0472 9429TIP3 H282911 2.823 6.292 8.756 0.0091 -0.4231 0.0034 9430TIP3 OH282912 9.147 10.148 11.595 0.6590 -0.2366 -0.4838 9430TIP3 H182913 9.207 10.117 11.663 1.1761 -1.2505 -1.3651 9430TIP3 H282914 9.068 10.095 11.607 -0.8526 2.3028 1.8087 9431TIP3 OH282915 9.828 10.008 8.085 -0.0151 -0.1297 -0.1989 9431TIP3 H182916 9.757 10.045 8.032 0.3248 -0.2915 -0.7790 9431TIP3 H282917 9.856 10.080 8.141 -0.4332 0.0241 -0.1825 9432TIP3 OH282918 6.796 9.267 8.134 -0.2227 0.1386 -0.0271 9432TIP3 H182919 6.792 9.237 8.225 0.1822 -2.1427 -0.6975 9432TIP3 H282920 6.877 9.229 8.099 -0.5448 0.6768 -1.4378 9433TIP3 OH282921 11.178 1.615 8.962 -0.3731 0.1004 0.0591 9433TIP3 H182922 11.266 1.653 8.967 -0.1670 -0.5240 1.8581 9433TIP3 H282923 11.180 1.540 9.021 -2.2906 0.4318 0.6289 9434TIP3 OH282924 1.795 7.932 8.776 0.5282 -0.3841 0.2334 9434TIP3 H182925 1.803 7.908 8.868 1.5032 0.3622 0.3612 9434TIP3 H282926 1.701 7.932 8.759 0.2924 0.1931 1.4261 9435TIP3 OH282927 11.131 6.567 8.177 -0.2571 -0.2565 -0.0384 9435TIP3 H182928 11.153 6.660 8.186 -0.7419 -0.2201 0.8689 9435TIP3 H282929 11.150 6.547 8.085 -0.0666 0.7147 -0.2263 9436TIP3 OH282930 4.449 10.243 8.184 -0.7519 0.6863 0.1362 9436TIP3 H182931 4.441 10.325 8.234 -0.5556 1.9421 -1.7803 9436TIP3 H282932 4.543 10.233 8.168 -0.8177 0.3620 -0.0532 9437TIP3 OH282933 6.890 4.252 8.604 0.0508 0.3438 0.0608 9437TIP3 H182934 6.870 4.335 8.559 3.8280 1.8931 0.8832 9437TIP3 H282935 6.920 4.194 8.534 -0.5114 0.3806 -0.2220 9438TIP3 OH282936 1.928 6.867 11.665 0.0465 0.1522 -0.3756 9438TIP3 H182937 1.969 6.897 11.584 0.6083 -1.8503 -0.8664 9438TIP3 H282938 1.942 6.940 11.726 1.8253 0.6878 -1.3413 9439TIP3 OH282939 6.649 7.312 12.678 0.0840 0.1321 -0.2222 9439TIP3 H182940 6.660 7.367 12.756 0.6095 0.2563 -0.3792 9439TIP3 H282941 6.724 7.252 12.681 -0.2665 -0.3177 -0.2676 9440TIP3 OH282942 9.514 7.265 11.075 -1.1374 -0.0768 -0.1284 9440TIP3 H182943 9.575 7.259 11.002 0.2495 -0.7891 1.0550 9440TIP3 H282944 9.491 7.174 11.095 -2.0156 0.1446 -0.0806 9441TIP3 OH282945 1.012 10.056 9.907 0.0619 -0.6076 0.2187 9441TIP3 H182946 0.956 10.047 9.830 -1.5899 -0.9671 1.4001 9441TIP3 H282947 1.085 10.110 9.878 -0.6200 -0.5731 -1.5364 9442TIP3 OH282948 0.631 6.171 14.671 -0.4286 -0.7139 0.4413 9442TIP3 H182949 0.602 6.092 14.716 -2.3861 -1.0867 -1.2993 9442TIP3 H282950 0.556 6.230 14.675 0.7309 0.7806 1.0377 9443TIP3 OH282951 0.591 10.372 11.404 0.5212 -0.0093 0.4848 9443TIP3 H182952 0.651 10.403 11.471 0.7654 0.0535 0.2364 9443TIP3 H282953 0.504 10.385 11.443 0.6804 -0.5906 1.0518 9444TIP3 OH282954 4.069 1.505 8.608 -0.7831 0.4332 0.3409 9444TIP3 H182955 3.974 1.504 8.606 -0.8372 2.1453 -2.2025 9444TIP3 H282956 4.091 1.594 8.638 -0.0701 0.9794 -1.6592 9445TIP3 OH282957 9.868 7.195 11.614 -0.0034 0.1781 -0.3505 9445TIP3 H182958 9.959 7.173 11.635 0.0842 1.1799 0.3816 9445TIP3 H282959 9.875 7.260 11.544 -0.2159 -0.8179 -1.3304 9446TIP3 OH282960 10.812 10.073 11.245 -0.2754 0.1420 0.2334 9446TIP3 H182961 10.717 10.081 11.260 -0.5428 -2.1295 0.0933 9446TIP3 H282962 10.850 10.143 11.297 -1.9446 -0.0256 1.7973 9447TIP3 OH282963 3.747 8.830 13.540 -0.0197 0.0131 0.2635 9447TIP3 H182964 3.810 8.783 13.485 0.9420 0.4995 0.9124 9447TIP3 H282965 3.771 8.922 13.529 -0.7356 0.2192 0.3923 9448TIP3 OH282966 11.557 0.767 14.136 0.0147 0.0879 0.2238 9448TIP3 H182967 11.530 0.767 14.044 -1.1220 0.3708 0.5415 9448TIP3 H282968 11.519 0.687 14.172 1.7667 -0.8459 0.1096 9449TIP3 OH282969 3.600 2.149 7.657 -0.3746 0.4412 -0.4629 9449TIP3 H182970 3.508 2.172 7.670 -0.4902 0.3373 -1.0713 9449TIP3 H282971 3.646 2.233 7.662 -0.1611 0.2520 2.4371 9450TIP3 OH282972 4.379 4.088 10.447 0.6575 0.2364 0.3365 9450TIP3 H182973 4.400 4.114 10.537 1.9535 -1.8153 0.6905 9450TIP3 H282974 4.407 4.162 10.394 0.8992 1.0329 1.5240 9451TIP3 OH282975 10.838 3.853 10.645 -0.8792 -0.3723 0.7577 9451TIP3 H182976 10.838 3.761 10.619 0.5505 -0.1189 -0.2703 9451TIP3 H282977 10.824 3.901 10.564 1.1005 0.3667 0.7837 9452TIP3 OH282978 10.619 3.100 10.964 0.0064 -0.0329 -0.2464 9452TIP3 H182979 10.658 3.177 11.006 1.3076 -0.1671 -1.1679 9452TIP3 H282980 10.666 3.026 11.002 -1.9509 -0.5119 1.4235 9453TIP3 OH282981 5.528 7.663 14.243 -0.3544 0.1142 -0.3055 9453TIP3 H182982 5.550 7.675 14.150 -0.1043 0.1397 -0.2432 9453TIP3 H282983 5.606 7.623 14.281 -0.8858 -1.0190 -0.3537 9454TIP3 OH282984 4.962 8.226 12.708 -0.2331 -0.0035 -0.0874 9454TIP3 H182985 4.938 8.316 12.732 -0.1767 0.0444 -0.2109 9454TIP3 H282986 4.919 8.211 12.624 1.0759 0.4777 -0.8650 9455TIP3 OH282987 4.839 2.146 8.359 1.2259 -0.0473 0.3786 9455TIP3 H182988 4.752 2.163 8.321 2.1526 0.0180 -1.9146 9455TIP3 H282989 4.844 2.051 8.366 1.1270 -0.0817 0.0277 9456TIP3 OH282990 8.742 8.321 10.991 0.8338 0.0902 -0.1145 9456TIP3 H182991 8.836 8.325 11.007 0.8626 1.8253 -0.5558 9456TIP3 H282992 8.704 8.386 11.050 0.1184 0.7981 -1.3096 9457TIP3 OH282993 8.334 10.474 14.466 -0.7250 -0.7606 -0.4432 9457TIP3 H182994 8.259 10.476 14.526 -0.6801 -0.6518 -0.3895 9457TIP3 H282995 8.410 10.486 14.523 -0.6151 -1.5233 -0.4198 9458TIP3 OH282996 0.972 7.882 11.612 -0.1689 -0.1040 0.7511 9458TIP3 H182997 0.898 7.937 11.586 -0.2272 0.2769 1.6964 9458TIP3 H282998 0.973 7.886 11.707 1.4693 0.4530 0.7525 9459TIP3 OH282999 10.415 3.496 8.809 -0.2777 0.5059 0.4979 9459TIP3 H183000 10.476 3.426 8.788 -1.8813 -1.0310 0.6808 9459TIP3 H283001 10.458 3.547 8.878 1.5221 0.5850 -0.6520 9460TIP3 OH283002 9.921 6.895 9.528 -0.2781 0.5638 0.4072 9460TIP3 H183003 9.895 6.815 9.574 1.3689 -1.1432 -1.4356 9460TIP3 H283004 9.916 6.872 9.435 0.9276 2.3778 -0.1668 9461TIP3 OH283005 9.262 8.239 12.738 -0.0097 -0.3207 -0.3471 9461TIP3 H183006 9.280 8.323 12.781 -0.0442 0.4257 -1.7372 9461TIP3 H283007 9.313 8.242 12.658 -2.1681 -0.3889 -1.8202 9462TIP3 OH283008 4.882 9.993 13.623 -0.5179 -0.2673 0.0859 9462TIP3 H183009 4.934 10.057 13.671 0.5691 -1.1693 0.1577 9462TIP3 H283010 4.861 10.036 13.540 0.6987 -0.0305 -0.1095 9463TIP3 OH283011 4.003 9.166 10.369 -0.3402 0.3256 0.1934 9463TIP3 H183012 3.917 9.139 10.337 0.6639 -0.9549 -1.5658 9463TIP3 H283013 4.002 9.143 10.462 -1.4186 -0.9130 -0.1005 9464TIP3 OH283014 8.711 5.827 11.101 -0.6723 0.3463 -0.1123 9464TIP3 H183015 8.796 5.850 11.062 -0.1084 0.4376 1.1448 9464TIP3 H283016 8.654 5.901 11.079 -0.4179 0.3173 -0.9012 9465TIP3 OH283017 9.819 8.373 9.835 0.2460 -0.1870 -0.3309 9465TIP3 H183018 9.913 8.358 9.831 0.4309 0.9530 -0.4164 9465TIP3 H283019 9.807 8.464 9.807 -0.7550 0.1085 0.9411 9466TIP3 OH283020 6.918 1.358 11.467 -0.7505 0.1968 -0.5131 9466TIP3 H183021 7.001 1.343 11.512 -1.0093 2.2402 0.8090 9466TIP3 H283022 6.931 1.440 11.419 -1.5010 -0.3181 -1.6355 9467TIP3 OH283023 5.079 4.071 10.392 -0.2346 0.1444 0.5151 9467TIP3 H183024 5.119 4.012 10.328 -1.1681 0.2958 -0.2173 9467TIP3 H283025 5.072 4.018 10.471 0.4699 -0.1997 0.3598 9468TIP3 OH283026 6.031 4.856 15.438 0.2007 -0.6416 0.1617 9468TIP3 H183027 6.086 4.784 15.408 0.5386 -0.0633 -0.6148 9468TIP3 H283028 6.057 4.869 15.529 0.1398 -1.4899 0.3114 9469TIP3 OH283029 2.766 2.623 9.694 -0.1048 0.9487 -0.7119 9469TIP3 H183030 2.760 2.677 9.615 -1.1341 -0.5185 -1.6890 9469TIP3 H283031 2.687 2.569 9.692 1.2065 -1.1200 -0.1925 9470TIP3 OH283032 1.204 4.271 14.817 0.2872 0.2434 -0.1227 9470TIP3 H183033 1.238 4.361 14.818 -0.8642 0.7076 -0.2389 9470TIP3 H283034 1.254 4.227 14.748 0.1442 1.1064 -0.7942 9471TIP3 OH283035 5.185 4.617 11.169 -0.2882 -0.1819 -0.1574 9471TIP3 H183036 5.257 4.680 11.163 0.5915 -1.0754 0.5814 9471TIP3 H283037 5.157 4.605 11.078 -1.5204 2.3770 -0.2139 9472TIP3 OH283038 1.536 1.692 10.041 -0.5395 0.2699 0.3766 9472TIP3 H183039 1.570 1.662 10.125 -0.4248 -0.1855 0.1724 9472TIP3 H283040 1.498 1.778 10.059 1.1886 1.0445 0.5098 9473TIP3 OH283041 8.629 3.328 12.022 0.4519 0.1497 -0.2260 9473TIP3 H183042 8.589 3.355 11.940 1.8480 0.1657 -0.9255 9473TIP3 H283043 8.718 3.362 12.018 0.6611 -0.1624 1.1382 9474TIP3 OH283044 0.537 11.173 7.211 -0.0860 0.0203 -0.0121 9474TIP3 H183045 0.484 11.252 7.199 1.8795 1.7022 1.6944 9474TIP3 H283046 0.627 11.205 7.210 0.8605 -2.4582 -0.7965 9475TIP3 OH283047 2.235 2.107 11.267 0.4262 -0.1153 -0.7814 9475TIP3 H183048 2.140 2.112 11.278 0.3737 3.8197 -1.4268 9475TIP3 H283049 2.268 2.083 11.353 -1.0922 1.6959 0.3775 9476TIP3 OH283050 4.656 9.986 9.745 0.2784 -0.6286 0.3446 9476TIP3 H183051 4.702 9.910 9.780 0.4983 -1.0484 -0.8006 9476TIP3 H283052 4.691 10.060 9.795 2.2778 -0.9143 -0.5183 9477TIP3 OH283053 8.198 4.558 13.199 0.6828 0.2893 0.8154 9477TIP3 H183054 8.223 4.466 13.192 0.8360 0.4460 -1.5270 9477TIP3 H283055 8.110 4.555 13.236 1.5428 -0.6095 3.0015 9478TIP3 OH283056 2.921 7.269 11.990 0.0260 -0.7318 0.3275 9478TIP3 H183057 2.911 7.174 12.000 -1.6116 -0.6276 -0.0436 9478TIP3 H283058 2.919 7.302 12.079 -0.2528 -0.9710 0.4115 9479TIP3 OH283059 8.687 1.448 11.028 0.4582 0.0357 0.1617 9479TIP3 H183060 8.718 1.499 11.103 2.1701 0.4445 -0.7613 9479TIP3 H283061 8.619 1.503 10.988 1.3179 0.9988 -0.0243 9480TIP3 OH283062 11.324 11.300 14.865 -0.4298 -0.6215 0.4120 9480TIP3 H183063 11.392 11.342 14.917 -0.7401 -0.9398 1.0887 9480TIP3 H283064 11.357 11.303 14.776 -0.4415 1.0803 0.4259 9481TIP3 OH283065 6.784 5.967 9.080 0.2638 0.3489 0.0246 9481TIP3 H183066 6.693 5.966 9.109 -0.2821 1.0715 -1.5601 9481TIP3 H283067 6.780 5.952 8.986 1.9256 -1.3821 0.1645 9482TIP3 OH283068 6.937 9.406 12.548 0.2191 -0.2547 0.1208 9482TIP3 H183069 7.008 9.451 12.502 0.3436 0.5368 1.0547 9482TIP3 H283070 6.913 9.466 12.619 -1.2949 -0.5623 -0.0949 9483TIP3 OH283071 1.841 4.988 9.391 0.0504 -0.5636 0.2994 9483TIP3 H183072 1.792 5.061 9.353 -0.4602 -2.3337 -2.7914 9483TIP3 H283073 1.897 4.957 9.319 1.4782 -2.1961 2.0059 9484TIP3 OH283074 0.090 10.278 11.243 -0.3265 0.2789 -0.4292 9484TIP3 H183075 0.062 10.265 11.152 0.7917 -1.7815 -0.5575 9484TIP3 H283076 0.158 10.345 11.237 1.1383 -1.2178 -1.4696 9485TIP3 OH283077 7.776 8.556 8.401 -0.4130 -0.1285 0.5571 9485TIP3 H183078 7.682 8.546 8.416 -0.5537 -0.9876 -0.7116 9485TIP3 H283079 7.815 8.479 8.444 -0.5155 -0.9179 -0.7233 9486TIP3 OH283080 2.971 7.576 7.765 -0.2794 0.2229 0.0825 9486TIP3 H183081 2.969 7.482 7.747 0.7563 0.0769 0.6377 9486TIP3 H283082 2.957 7.617 7.680 0.5582 -0.4401 -0.3892 9487TIP3 OH283083 6.026 10.258 13.646 -0.1250 -0.6072 -0.0674 9487TIP3 H183084 6.022 10.182 13.589 -0.5078 -1.4406 1.0232 9487TIP3 H283085 6.115 10.291 13.636 -0.6581 0.2999 -2.3753 9488TIP3 OH283086 1.520 7.679 9.965 0.2688 0.9149 0.2439 9488TIP3 H183087 1.570 7.599 9.982 -0.0334 0.6980 0.1228 9488TIP3 H283088 1.429 7.655 9.984 0.0554 0.9646 -0.6594 9489TIP3 OH283089 2.739 9.001 13.510 -0.1433 -0.3399 -0.1833 9489TIP3 H183090 2.687 8.993 13.430 -0.1900 -1.9566 -0.0202 9489TIP3 H283091 2.695 8.945 13.573 -1.5505 2.7540 1.8368 9490TIP3 OH283092 3.613 6.105 12.742 -0.2104 0.7759 -0.0827 9490TIP3 H183093 3.669 6.028 12.756 -1.0661 0.1912 0.1954 9490TIP3 H283094 3.636 6.164 12.813 0.5540 0.8438 -0.3759 9491TIP3 OH283095 8.235 5.257 15.102 -0.3701 -0.2482 -0.0705 9491TIP3 H183096 8.322 5.278 15.136 0.0962 -0.2544 -1.2105 9491TIP3 H283097 8.246 5.257 15.007 -1.7525 0.3461 -0.2553 9492TIP3 OH283098 1.717 3.765 13.059 -0.3387 0.1561 0.0550 9492TIP3 H183099 1.702 3.737 12.969 -0.7537 -1.8695 0.6998 9492TIP3 H283100 1.806 3.801 13.059 -0.4476 0.4835 -1.1964 9493TIP3 OH283101 0.099 11.026 9.801 -0.2128 -0.4353 -0.4369 9493TIP3 H183102 0.110 11.001 9.893 0.7905 0.5293 -0.2733 9493TIP3 H283103 0.069 10.945 9.758 0.1965 -1.1451 0.5640 9494TIP3 OH283104 6.614 0.529 11.636 -0.6165 -0.0211 -0.0418 9494TIP3 H183105 6.562 0.563 11.563 -0.2049 0.7279 -0.0030 9494TIP3 H283106 6.633 0.439 11.613 1.6788 0.8862 -2.1215 9495TIP3 OH283107 3.459 0.220 13.952 0.2471 -0.2588 -0.0583 9495TIP3 H183108 3.486 0.311 13.964 0.9502 -0.2487 -1.4987 9495TIP3 H283109 3.454 0.184 14.041 -1.9847 1.6933 0.6928 9496TIP3 OH283110 3.668 10.774 10.383 0.7119 0.4263 0.2641 9496TIP3 H183111 3.716 10.696 10.412 2.6126 1.9301 1.3946 9496TIP3 H283112 3.592 10.739 10.336 3.2036 -2.1352 -2.2545 9497TIP3 OH283113 6.399 2.420 9.913 -0.1088 -0.3221 0.1655 9497TIP3 H183114 6.485 2.380 9.903 0.6406 0.9417 1.1917 9497TIP3 H283115 6.384 2.468 9.831 0.2031 -0.4795 0.0173 9498TIP3 OH283116 7.642 8.774 10.255 0.0719 -0.1795 0.8557 9498TIP3 H183117 7.631 8.756 10.162 1.8576 -1.0121 0.7597 9498TIP3 H283118 7.613 8.693 10.298 0.7361 -0.4025 0.9024 9499TIP3 OH283119 8.759 0.438 11.106 -0.2016 -0.6589 0.0615 9499TIP3 H183120 8.853 0.453 11.114 0.0697 -1.9704 -0.4640 9499TIP3 H283121 8.722 0.480 11.184 0.8130 -0.1065 0.2681 9500TIP3 OH283122 8.469 9.092 14.229 0.1821 0.3688 -0.2943 9500TIP3 H183123 8.562 9.095 14.252 0.0008 4.5785 0.5285 9500TIP3 H283124 8.427 9.049 14.304 1.1008 1.7716 1.0742 9501TIP3 OH283125 4.045 5.034 9.188 -0.1764 -0.0111 0.0184 9501TIP3 H183126 4.132 4.998 9.204 0.9148 1.9885 -1.0541 9501TIP3 H283127 4.007 5.045 9.276 0.6753 -0.8349 0.5051 9502TIP3 OH283128 7.865 5.970 8.490 -0.4250 0.6653 0.3211 9502TIP3 H183129 7.791 5.928 8.533 -0.3114 -2.0326 -1.8631 9502TIP3 H283130 7.830 6.052 8.457 -2.7555 -0.8586 -1.3166 9503TIP3 OH283131 0.544 6.523 9.049 -0.1445 -0.1074 0.4935 9503TIP3 H183132 0.517 6.601 9.002 -2.1603 -0.8335 0.3552 9503TIP3 H283133 0.464 6.488 9.088 0.2517 -3.1979 -1.0909 9504TIP3 OH283134 2.897 4.519 8.700 0.0720 -0.6204 0.0071 9504TIP3 H183135 2.977 4.563 8.727 -0.4206 1.1894 -1.2117 9504TIP3 H283136 2.919 4.479 8.616 -0.7342 1.6780 -1.4183 9505TIP3 OH283137 11.399 1.697 13.984 0.4641 -0.0911 0.6574 9505TIP3 H183138 11.487 1.731 13.975 0.2632 -0.0593 -2.0141 9505TIP3 H283139 11.356 1.756 14.047 2.2888 -0.1546 2.0486 9506TIP3 OH283140 11.059 3.858 11.402 -0.4136 0.4667 -0.3905 9506TIP3 H183141 11.099 3.866 11.489 -0.0867 0.2519 -0.5157 9506TIP3 H283142 10.966 3.871 11.416 -0.5736 -1.1468 0.2365 9507TIP3 OH283143 2.320 1.838 13.337 0.2344 0.0007 -0.0882 9507TIP3 H183144 2.404 1.838 13.383 0.6253 -1.6383 -0.7356 9507TIP3 H283145 2.335 1.783 13.260 -1.3804 -0.1620 -0.3159 9508TIP3 OH283146 9.596 11.155 15.169 -0.2208 0.0592 0.2428 9508TIP3 H183147 9.610 11.131 15.260 1.8390 -0.6472 -0.1902 9508TIP3 H283148 9.564 11.074 15.128 1.8874 -0.6230 -0.2180 9509TIP3 OH283149 3.305 1.972 14.112 0.2572 0.4474 0.3471 9509TIP3 H183150 3.221 1.970 14.157 -0.4100 -0.4621 -0.8814 9509TIP3 H283151 3.303 2.054 14.062 -0.4019 -0.1108 -0.5668 9510TIP3 OH283152 2.797 2.632 12.442 -0.2362 -0.2100 -0.7601 9510TIP3 H183153 2.767 2.570 12.376 0.7390 -1.7579 0.1956 9510TIP3 H283154 2.867 2.586 12.489 0.0003 1.3298 0.4872 9511TIP3 OH283155 6.754 1.459 11.226 -0.1703 -0.3745 1.0050 9511TIP3 H183156 6.840 1.501 11.227 0.6430 -1.9680 1.5463 9511TIP3 H283157 6.769 1.372 11.263 -1.6562 -1.3814 -0.5774 9512TIP3 OH283158 3.826 4.421 8.449 0.3081 -0.8138 0.0628 9512TIP3 H183159 3.788 4.390 8.531 -0.7858 0.7437 0.1810 9512TIP3 H283160 3.752 4.422 8.388 0.4688 0.7670 -0.1416 9513TIP3 OH283161 4.343 8.183 14.734 -0.4171 0.2613 -0.3779 9513TIP3 H183162 4.311 8.092 14.732 -2.6056 0.9210 0.9048 9513TIP3 H283163 4.429 8.178 14.774 -0.0039 -1.3675 -1.3890 9514TIP3 OH283164 8.221 8.321 11.129 0.3620 -0.7984 -0.1121 9514TIP3 H183165 8.181 8.248 11.177 -0.5848 0.0272 0.4026 9514TIP3 H283166 8.155 8.391 11.133 0.2711 -0.6539 -2.5569 9515TIP3 OH283167 3.589 1.526 10.641 0.0076 -0.6947 0.1531 9515TIP3 H183168 3.616 1.524 10.733 1.2076 -2.6503 -0.1801 9515TIP3 H283169 3.525 1.597 10.636 0.2409 -0.2576 2.3945 9516TIP3 OH283170 7.206 8.524 7.810 -0.3414 -0.3637 0.9774 9516TIP3 H183171 7.283 8.469 7.792 0.6868 0.1384 3.4076 9516TIP3 H283172 7.149 8.511 7.734 0.4704 -3.6761 0.7624 9517TIP3 OH283173 8.624 2.448 12.434 -0.2625 0.0409 -0.2118 9517TIP3 H183174 8.607 2.366 12.480 0.6622 0.0213 0.1184 9517TIP3 H283175 8.542 2.468 12.390 -0.1840 -1.6481 -1.2145 9518TIP3 OH283176 1.869 2.674 8.868 0.0258 -0.6895 0.0843 9518TIP3 H183177 1.941 2.693 8.808 -1.1968 -0.4060 -1.3805 9518TIP3 H283178 1.872 2.745 8.933 -0.2881 0.6614 -1.3076 9519TIP3 OH283179 2.850 10.137 14.336 -0.6590 0.1770 0.4561 9519TIP3 H183180 2.835 10.215 14.282 -0.5421 -0.0568 0.0752 9519TIP3 H283181 2.846 10.168 14.426 -0.0754 0.7276 0.2985 9520TIP3 OH283182 3.036 7.130 11.305 0.6103 0.0400 -0.0898 9520TIP3 H183183 2.991 7.205 11.343 0.7773 -0.4028 1.0253 9520TIP3 H283184 3.114 7.166 11.263 0.2612 0.5720 -0.3005 9521TIP3 OH283185 9.323 7.198 12.476 -0.0848 0.0762 0.0756 9521TIP3 H183186 9.374 7.272 12.444 0.2923 -0.8031 -1.4694 9521TIP3 H283187 9.262 7.236 12.538 0.3104 1.6318 -0.4393 9522TIP3 OH283188 8.699 6.347 12.135 -0.4401 -0.2241 0.1929 9522TIP3 H183189 8.725 6.308 12.051 0.0522 0.6929 -0.0899 9522TIP3 H283190 8.706 6.441 12.121 0.0817 -0.0721 1.4044 9523TIP3 OH283191 8.252 2.036 7.473 0.2783 -0.3098 -0.4510 9523TIP3 H183192 8.326 2.075 7.518 -0.1653 -1.3255 1.2295 9523TIP3 H283193 8.230 1.958 7.524 -1.8315 -0.1380 -0.9944 9524TIP3 OH283194 9.701 10.965 13.879 -0.9005 -0.2017 0.1252 9524TIP3 H183195 9.619 10.999 13.915 -0.1923 1.6067 0.1639 9524TIP3 H283196 9.753 10.942 13.956 -0.5112 0.8421 0.1830 9525TIP3 OH283197 5.361 10.558 9.019 -0.4846 0.7334 0.2824 9525TIP3 H183198 5.280 10.593 9.055 -0.7547 0.3411 0.0670 9525TIP3 H283199 5.374 10.475 9.064 -1.1302 -0.0380 -0.9072 9526TIP3 OH283200 9.986 10.478 8.477 0.4523 -0.0127 0.2592 9526TIP3 H183201 9.936 10.406 8.517 0.8025 -0.5170 -0.2064 9526TIP3 H283202 10.067 10.438 8.447 0.0724 0.2850 -1.2350 9527TIP3 OH283203 2.246 0.628 12.261 0.0569 0.0280 0.3455 9527TIP3 H183204 2.299 0.645 12.338 2.2992 1.9479 -1.4811 9527TIP3 H283205 2.180 0.697 12.261 -0.4508 -0.4426 0.9102 9528TIP3 OH283206 0.247 7.651 10.609 -0.5494 -0.4731 0.4191 9528TIP3 H183207 0.332 7.690 10.624 -0.9498 0.8245 -0.4632 9528TIP3 H283208 0.209 7.639 10.696 -0.3335 0.9845 0.7326 9529TIP3 OH283209 7.010 3.947 13.020 -0.3812 -0.3328 -0.3511 9529TIP3 H183210 7.089 3.901 13.048 1.5912 0.7062 -3.5769 9529TIP3 H283211 6.948 3.877 12.997 0.1836 -1.1897 0.6469 9530TIP3 OH283212 6.462 1.224 13.065 -0.7777 0.3264 0.0462 9530TIP3 H183213 6.483 1.139 13.102 0.1765 0.2677 -0.5909 9530TIP3 H283214 6.543 1.274 13.071 -0.2815 0.0173 -2.7229 9531TIP3 OH283215 6.270 11.099 12.373 0.1200 0.5307 -0.5148 9531TIP3 H183216 6.346 11.104 12.315 0.0278 0.6394 -0.6270 9531TIP3 H283217 6.237 11.189 12.378 0.1342 0.5236 -0.2838 9532TIP3 OH283218 10.753 4.248 8.011 0.0225 -0.1538 -0.2196 9532TIP3 H183219 10.754 4.223 7.918 -1.2572 -1.5739 0.1127 9532TIP3 H283220 10.750 4.344 8.009 0.6948 -0.1306 -1.6301 9533TIP3 OH283221 9.128 0.057 11.187 0.3588 -0.2987 0.6558 9533TIP3 H183222 9.166 -0.021 11.147 -0.7362 -0.7058 0.3698 9533TIP3 H283223 9.107 0.030 11.277 -0.0406 -0.3450 0.5502 9534TIP3 OH283224 2.796 1.246 12.238 0.1106 0.4683 0.2411 9534TIP3 H183225 2.881 1.203 12.231 -0.1686 0.0708 -0.9244 9534TIP3 H283226 2.814 1.338 12.216 0.3988 0.6071 1.0077 9535TIP3 OH283227 1.405 2.348 11.885 -0.3558 -0.4596 -0.3554 9535TIP3 H183228 1.466 2.363 11.813 0.2862 -3.2137 -0.4832 9535TIP3 H283229 1.318 2.353 11.845 0.0032 -2.3891 -1.4865 9536TIP3 OH283230 4.352 4.253 11.533 0.4831 -0.6573 -0.3559 9536TIP3 H183231 4.296 4.331 11.530 -0.1940 -1.1099 0.0863 9536TIP3 H283232 4.440 4.287 11.546 0.0744 -0.0017 0.8556 9537TIP3 OH283233 9.260 8.169 12.226 0.6561 0.1673 -0.0244 9537TIP3 H183234 9.339 8.193 12.177 0.7096 -0.5134 -0.2837 9537TIP3 H283235 9.219 8.102 12.173 1.0354 -1.0346 1.1435 9538TIP3 OH283236 4.693 5.633 9.276 -0.0422 0.3514 0.0528 9538TIP3 H183237 4.734 5.688 9.209 1.0603 0.4634 0.7798 9538TIP3 H283238 4.710 5.679 9.358 -1.7019 0.4163 0.3943 9539TIP3 OH283239 3.534 1.006 12.326 -0.0592 0.0465 0.1849 9539TIP3 H183240 3.579 1.052 12.255 -0.3594 -1.0842 -0.7820 9539TIP3 H283241 3.582 1.031 12.405 0.5793 0.9747 -0.4728 9540TIP3 OH283242 4.050 8.489 11.100 0.1668 0.2307 0.0791 9540TIP3 H183243 4.026 8.528 11.016 -4.4369 -0.5794 0.7701 9540TIP3 H283244 4.118 8.547 11.135 0.8733 1.6517 -3.2988 9541TIP3 OH283245 6.531 3.611 8.540 0.3214 -0.3997 0.5096 9541TIP3 H183246 6.533 3.661 8.622 1.0555 1.8385 -0.7837 9541TIP3 H283247 6.466 3.656 8.486 0.2672 -1.4976 -0.3809 9542TIP3 OH283248 11.252 0.044 11.528 0.1018 -0.2789 0.1310 9542TIP3 H183249 11.159 0.028 11.511 0.0776 -0.7775 0.7060 9542TIP3 H283250 11.293 0.040 11.441 -0.2406 -1.2362 -0.0009 9543TIP3 OH283251 6.368 8.132 8.556 -0.4357 0.5136 -0.5842 9543TIP3 H183252 6.310 8.150 8.630 0.6686 -1.7984 0.9676 9543TIP3 H283253 6.310 8.136 8.479 -2.0808 0.8280 0.6130 9544TIP3 OH283254 7.862 4.526 11.331 -0.1361 0.1609 -0.4066 9544TIP3 H183255 7.943 4.516 11.280 0.9889 2.3835 0.7575 9544TIP3 H283256 7.820 4.603 11.293 -1.8190 -1.0363 -1.0619 9545TIP3 OH283257 9.126 1.390 11.266 -0.5885 0.6417 0.3176 9545TIP3 H183258 9.114 1.480 11.296 -1.1763 0.4737 0.5914 9545TIP3 H283259 9.074 1.384 11.186 -3.7394 -0.5150 2.3042 9546TIP3 OH283260 2.834 0.572 11.164 0.4601 0.5696 -0.0213 9546TIP3 H183261 2.863 0.646 11.217 0.4423 1.1602 -0.8321 9546TIP3 H283262 2.738 0.578 11.163 0.4607 0.5676 -0.1362 9547TIP3 OH283263 6.942 8.955 14.621 0.8629 0.4767 0.1181 9547TIP3 H183264 6.861 8.929 14.577 -0.6964 0.9572 2.4905 9547TIP3 H283265 6.986 8.872 14.642 -1.2603 -0.1475 2.6318 9548TIP3 OH283266 7.383 0.404 10.001 -0.2487 -0.0330 -0.2573 9548TIP3 H183267 7.315 0.355 9.955 0.5838 0.4139 -2.0166 9548TIP3 H283268 7.455 0.411 9.939 2.5258 -2.6510 2.3248 9549TIP3 OH283269 9.299 4.490 14.244 0.8481 0.6482 -0.4555 9549TIP3 H183270 9.288 4.565 14.186 0.9468 0.7039 -0.4022 9549TIP3 H283271 9.329 4.420 14.186 1.5086 0.8606 -0.3785 9550TIP3 OH283272 2.565 1.107 12.587 0.1722 -0.1091 -0.0344 9550TIP3 H183273 2.539 1.086 12.677 2.2715 -0.5793 0.5059 9550TIP3 H283274 2.596 1.197 12.591 0.5623 -0.2343 -0.2246 9551TIP3 OH283275 10.414 0.774 10.123 -0.3900 0.2173 0.5099 9551TIP3 H183276 10.415 0.867 10.146 0.0485 0.2966 0.1670 9551TIP3 H283277 10.488 0.737 10.171 0.4496 0.3581 -0.6541 9552TIP3 OH283278 9.894 5.191 9.519 -0.9427 -0.0160 0.1487 9552TIP3 H183279 9.986 5.206 9.494 -1.0084 1.7460 0.8790 9552TIP3 H283280 9.900 5.137 9.598 -0.5300 0.1248 0.2190 9553TIP3 OH283281 3.952 4.624 14.168 -0.5346 0.3212 -0.7247 9553TIP3 H183282 3.959 4.662 14.081 0.2250 0.6420 -0.5315 9553TIP3 H283283 3.888 4.678 14.213 -1.2948 -0.1428 -1.2341 9554TIP3 OH283284 0.872 4.858 9.113 -0.0163 -0.1756 0.3250 9554TIP3 H183285 0.857 4.951 9.127 0.3608 0.3624 -2.2914 9554TIP3 H283286 0.787 4.823 9.088 0.0459 -0.3416 0.3426 9555TIP3 OH283287 3.216 6.208 8.464 -0.3738 -0.0578 0.0740 9555TIP3 H183288 3.302 6.227 8.500 0.0989 -0.2153 -0.9414 9555TIP3 H283289 3.199 6.279 8.402 -2.6276 2.0938 2.9196 9556TIP3 OH283290 6.192 1.799 12.579 -0.6689 -0.0742 -0.2029 9556TIP3 H183291 6.153 1.825 12.495 -1.0346 -2.0193 -0.6733 9556TIP3 H283292 6.119 1.762 12.629 -0.6882 1.9887 1.4612 9557TIP3 OH283293 1.769 6.686 20.166 -0.5745 0.5426 0.1394 9557TIP3 H183294 1.763 6.643 20.080 1.8019 -0.3694 0.3475 9557TIP3 H283295 1.857 6.722 20.168 0.0367 -0.8442 2.7806 9558TIP3 OH283296 1.026 1.341 12.312 0.6608 0.6546 0.6635 9558TIP3 H183297 1.063 1.280 12.376 0.9136 0.0260 -0.0673 9558TIP3 H283298 0.933 1.345 12.332 0.4838 -0.6647 0.1661 9559TIP3 OH283299 8.377 7.319 13.699 -0.7245 0.0446 0.2743 9559TIP3 H183300 8.323 7.355 13.770 -0.8827 -0.5886 0.4770 9559TIP3 H283301 8.337 7.234 13.679 -1.6099 0.8499 -1.6169 9560TIP3 OH283302 1.007 8.125 14.654 0.6745 -0.0353 -0.4157 9560TIP3 H183303 1.058 8.190 14.704 -2.4835 1.0383 1.7135 9560TIP3 H283304 1.019 8.043 14.702 -2.0326 0.9092 2.2303 9561TIP3 OH283305 1.224 0.403 8.562 0.4755 0.4889 -0.5719 9561TIP3 H183306 1.213 0.483 8.614 -0.8675 0.4938 -0.8246 9561TIP3 H283307 1.189 0.426 8.476 0.3212 -0.2927 -0.7243 9562TIP3 OH283308 0.065 2.516 9.769 0.4440 0.3445 -0.5248 9562TIP3 H183309 0.153 2.511 9.732 1.9586 -0.3169 2.8262 9562TIP3 H283310 0.070 2.587 9.833 -0.8287 -1.0327 1.1843 9563TIP3 OH283311 5.105 4.332 1.185 0.1702 -0.0834 -0.4523 9563TIP3 H183312 5.168 4.320 1.256 0.1395 -0.1059 -0.4295 9563TIP3 H283313 5.159 4.331 1.106 0.2535 0.3467 -0.4027 9564TIP3 OH283314 8.140 7.663 8.548 0.0187 -0.0324 -0.0103 9564TIP3 H183315 8.213 7.616 8.508 -0.6401 -0.6000 -0.5617 9564TIP3 H283316 8.173 7.752 8.562 1.5341 -0.8141 1.7226 9565TIP3 OH283317 10.389 2.392 8.624 -0.4822 -0.7246 0.6904 9565TIP3 H183318 10.395 2.460 8.691 -2.3638 -1.2009 1.3985 9565TIP3 H283319 10.387 2.310 8.674 0.7955 -1.2676 -0.1067 9566TIP3 OH283320 7.928 4.638 13.257 0.0446 -0.4091 0.2457 9566TIP3 H183321 7.971 4.690 13.324 -0.6084 -0.3030 0.5907 9566TIP3 H283322 7.856 4.595 13.303 -1.8267 1.4114 -0.8199 9567TIP3 OH283323 10.851 1.413 8.697 -0.3376 0.1779 -0.3824 9567TIP3 H183324 10.843 1.362 8.778 0.6969 -0.8111 -0.8781 9567TIP3 H283325 10.761 1.430 8.670 -0.7247 1.4840 1.5486 9568TIP3 OH283326 5.782 2.108 7.238 -0.2065 0.1338 -0.0382 9568TIP3 H183327 5.789 2.197 7.204 -0.8196 -0.0550 -0.6794 9568TIP3 H283328 5.855 2.061 7.197 -0.3635 0.1477 -0.3389 9569TIP3 OH283329 2.360 11.126 10.560 0.2606 -0.4408 0.5897 9569TIP3 H183330 2.415 11.074 10.501 0.2123 -0.3522 0.4670 9569TIP3 H283331 2.333 11.064 10.628 -0.0219 -0.6427 0.2934 9570TIP3 OH283332 10.177 1.267 14.007 0.0763 -0.4964 0.3344 9570TIP3 H183333 10.197 1.323 14.082 1.8300 2.3747 -2.0628 9570TIP3 H283334 10.256 1.216 13.994 -0.6061 -1.7687 0.9779 9571TIP3 OH283335 4.067 8.922 13.359 -0.0856 -0.1751 -0.6517 9571TIP3 H183336 4.152 8.957 13.387 -0.0191 -1.0848 0.3089 9571TIP3 H283337 4.003 8.987 13.389 0.1700 -0.0483 -0.3761 9572TIP3 OH283338 9.473 1.056 10.578 0.0757 0.2344 0.2237 9572TIP3 H183339 9.420 0.998 10.633 0.2612 -0.4408 -0.2964 9572TIP3 H283340 9.562 1.048 10.613 0.4549 -1.2325 -0.9640 9573TIP3 OH283341 9.291 10.421 20.940 0.0450 -0.1298 0.3417 9573TIP3 H183342 9.316 10.439 21.030 0.1036 2.7205 -0.1405 9573TIP3 H283343 9.367 10.446 20.888 -0.2560 -1.0000 -0.5625 9574TIP3 OH283344 4.367 6.069 12.572 -0.1476 0.2544 0.4762 9574TIP3 H183345 4.455 6.092 12.541 0.6210 2.2973 3.6951 9574TIP3 H283346 4.371 5.975 12.588 0.7418 -0.0578 -1.3484 9575TIP3 OH283347 0.273 10.216 10.060 -0.4189 -0.0036 0.1133 9575TIP3 H183348 0.194 10.227 10.006 0.2278 0.2760 -0.7962 9575TIP3 H283349 0.254 10.140 10.115 -1.0148 -0.4306 -0.6630 9576TIP3 OH283350 1.333 10.909 9.794 0.5600 0.1625 0.2467 9576TIP3 H183351 1.294 10.992 9.767 -0.5439 -0.0685 1.0727 9576TIP3 H283352 1.417 10.933 9.832 0.5966 0.8237 -0.2350 9577TIP3 OH283353 3.507 2.148 12.938 -0.1042 0.2587 0.9586 9577TIP3 H183354 3.597 2.181 12.946 0.4170 -0.5658 -0.8994 9577TIP3 H283355 3.487 2.113 13.025 1.2842 0.6761 1.4758 9578TIP3 OH283356 7.658 5.113 12.807 -0.0209 -0.1093 0.6845 9578TIP3 H183357 7.707 5.174 12.752 -1.8532 1.3854 0.6269 9578TIP3 H283358 7.696 5.027 12.786 2.0947 0.8764 0.1852 9579TIP3 OH283359 8.509 9.576 9.024 -0.1598 -0.0575 0.0772 9579TIP3 H183360 8.541 9.555 8.936 -0.8292 -1.4938 0.1480 9579TIP3 H283361 8.588 9.584 9.077 0.2258 0.3212 -0.5389 9580TIP3 OH283362 4.874 3.185 7.786 0.0557 -0.1528 0.0628 9580TIP3 H183363 4.894 3.254 7.848 1.1755 0.1019 -0.5405 9580TIP3 H283364 4.799 3.217 7.736 2.4256 2.1645 -2.3569 9581TIP3 OH283365 7.421 10.819 11.571 0.0977 0.0492 0.7042 9581TIP3 H183366 7.482 10.864 11.629 1.2402 -0.5615 -0.0057 9581TIP3 H283367 7.420 10.729 11.603 -1.9221 0.4343 1.9082 9582TIP3 OH283368 4.949 10.752 11.263 -0.2131 -0.6278 0.4747 9582TIP3 H183369 4.957 10.842 11.231 -0.0069 -0.8788 -0.1956 9582TIP3 H283370 4.860 10.726 11.238 -0.0953 -0.7826 0.2154 9583TIP3 OH283371 8.777 9.514 7.997 0.0758 -0.2204 -0.3272 9583TIP3 H183372 8.724 9.462 7.937 0.8845 -1.8568 0.3105 9583TIP3 H283373 8.862 9.469 7.998 0.5174 0.5997 0.9442 9584TIP3 OH283374 1.484 2.629 10.034 -0.0212 0.8411 0.0357 9584TIP3 H183375 1.431 2.633 10.114 1.7065 0.8196 1.2358 9584TIP3 H283376 1.488 2.536 10.012 2.4978 0.3638 2.1002 9585TIP3 OH283377 8.703 1.916 11.877 -0.1054 -0.4712 -0.3753 9585TIP3 H183378 8.721 2.001 11.836 -1.3297 -0.9338 -1.9599 9585TIP3 H283379 8.612 1.897 11.855 0.6007 -2.9450 -1.5159 9586TIP3 OH283380 7.970 10.752 10.504 0.6157 -0.5206 -0.0247 9586TIP3 H183381 8.020 10.721 10.580 2.0101 0.6430 -0.4170 9586TIP3 H283382 8.001 10.842 10.490 -1.7068 0.3067 -0.2401 9587TIP3 OH283383 9.270 0.664 14.916 -0.4226 0.1048 -0.0969 9587TIP3 H183384 9.211 0.608 14.865 -0.3721 -0.2394 0.2150 9587TIP3 H283385 9.261 0.632 15.006 -0.3250 0.5444 0.0676 9588TIP3 OH283386 1.115 1.333 13.845 0.1071 0.1439 0.2116 9588TIP3 H183387 1.081 1.276 13.776 0.1925 0.6760 -0.2716 9588TIP3 H283388 1.205 1.303 13.858 0.0055 -0.1339 0.2869 9589TIP3 OH283389 9.845 0.882 12.146 -0.0278 0.7535 0.3972 9589TIP3 H183390 9.819 0.887 12.238 -2.0917 0.9381 -0.1553 9589TIP3 H283391 9.900 0.804 12.141 -0.2943 0.4600 1.6910 9590TIP3 OH283392 2.058 9.904 14.464 -0.0413 0.0706 0.2473 9590TIP3 H183393 2.128 9.905 14.529 -0.2851 0.0661 0.5096 9590TIP3 H283394 1.996 9.840 14.497 -1.3938 1.8337 1.3194 9591TIP3 OH283395 3.229 6.222 9.858 0.0151 0.1992 0.0859 9591TIP3 H183396 3.186 6.286 9.914 1.8585 0.2878 1.4817 9591TIP3 H283397 3.158 6.164 9.829 -1.3305 1.5416 0.5874 9592TIP3 OH283398 6.892 6.417 11.163 0.3202 0.5309 0.4162 9592TIP3 H183399 6.839 6.427 11.084 0.0477 -3.1167 -0.0438 9592TIP3 H283400 6.982 6.428 11.134 0.1794 -0.1384 -0.2974 9593TIP3 OH283401 9.217 7.944 8.045 0.5086 -0.2080 -0.2220 9593TIP3 H183402 9.287 7.882 8.023 0.9550 0.5867 -1.1246 9593TIP3 H283403 9.197 7.987 7.962 -1.8352 -1.1659 -0.2227 9594TIP3 OH283404 4.841 2.178 10.835 0.8763 0.4293 -0.4568 9594TIP3 H183405 4.889 2.128 10.901 0.0108 0.2942 0.0796 9594TIP3 H283406 4.794 2.245 10.885 0.7791 0.7814 -1.0139 9595TIP3 OH283407 2.130 9.113 8.383 0.2950 -0.3044 -0.4805 9595TIP3 H183408 2.091 9.110 8.296 1.7996 0.2404 -1.2047 9595TIP3 H283409 2.097 9.034 8.427 0.4687 -1.2206 -1.9520 9596TIP3 OH283410 5.363 1.640 14.204 0.0308 -0.0511 -0.0549 9596TIP3 H183411 5.407 1.572 14.153 0.3924 -0.2127 0.4720 9596TIP3 H283412 5.279 1.601 14.228 0.4053 -0.4615 0.5911 9597TIP3 OH283413 5.994 1.323 10.359 0.5871 0.0536 0.4281 9597TIP3 H183414 5.940 1.338 10.282 -0.1923 -1.8103 0.5665 9597TIP3 H283415 6.036 1.408 10.376 0.4906 0.5969 -1.7884 9598TIP3 OH283416 6.941 0.743 11.501 -0.7687 0.2258 0.0614 9598TIP3 H183417 6.892 0.740 11.583 -0.8457 -3.0956 0.0306 9598TIP3 H283418 6.879 0.711 11.435 0.6382 -1.7177 -0.3963 9599TIP3 OH283419 9.575 1.633 8.729 -0.3187 0.2914 -0.1727 9599TIP3 H183420 9.609 1.607 8.643 -0.2646 -1.2153 0.2780 9599TIP3 H283421 9.648 1.618 8.789 -0.9880 -0.6565 0.4351 9600TIP3 OH283422 10.309 7.444 8.504 -0.0006 0.0436 -0.5425 9600TIP3 H183423 10.279 7.354 8.492 0.8171 -0.0742 -1.9351 9600TIP3 H283424 10.244 7.497 8.459 0.1304 0.0567 -0.7159 9601TIP3 OH283425 6.024 11.460 12.820 0.3997 0.2549 -0.2227 9601TIP3 H183426 6.110 11.435 12.852 -0.5696 -1.8549 0.9477 9601TIP3 H283427 6.041 11.504 12.736 2.6752 1.3730 0.7346 9602TIP3 OH283428 3.721 5.388 8.371 0.2747 0.5057 0.5283 9602TIP3 H183429 3.724 5.292 8.364 -1.5689 0.2767 2.1083 9602TIP3 H283430 3.768 5.407 8.452 2.3654 1.1846 -0.7460 9603TIP3 OH283431 4.645 5.171 12.013 -0.2991 0.4137 -0.1807 9603TIP3 H183432 4.664 5.230 12.085 0.7017 -0.1696 0.0576 9603TIP3 H283433 4.617 5.089 12.056 2.7873 -0.8204 -0.2838 9604TIP3 OH283434 1.812 9.977 7.487 0.5360 1.1314 -0.1909 9604TIP3 H183435 1.726 9.957 7.525 -0.0184 -1.4436 -2.4307 9604TIP3 H283436 1.807 10.070 7.465 -2.0737 0.8874 -1.0122 9605TIP3 OH283437 4.901 2.345 7.249 -0.8756 -0.3183 -0.0292 9605TIP3 H183438 4.919 2.379 7.336 -0.9212 -0.3671 -0.0004 9605TIP3 H283439 4.811 2.311 7.254 -1.3643 0.8777 -0.4664 9606TIP3 OH283440 10.684 3.856 14.251 0.2107 0.3878 0.0048 9606TIP3 H183441 10.681 3.762 14.234 -1.0941 0.5020 -0.5259 9606TIP3 H283442 10.736 3.891 14.178 -0.4884 0.2259 -0.5822 9607TIP3 OH283443 4.181 2.682 13.933 -0.0002 -0.3041 0.0410 9607TIP3 H183444 4.089 2.709 13.922 -0.3334 -1.2213 0.4837 9607TIP3 H283445 4.231 2.763 13.921 -0.8327 0.1336 -0.6332 9608TIP3 OH283446 0.432 5.161 11.832 0.9333 0.0985 -0.4977 9608TIP3 H183447 0.481 5.238 11.860 -0.2829 1.0948 -1.0593 9608TIP3 H283448 0.500 5.096 11.812 1.9607 0.9001 0.3031 9609TIP3 OH283449 3.109 6.731 12.365 -0.1116 0.0419 -0.3864 9609TIP3 H183450 3.197 6.767 12.360 0.2076 -0.8259 -1.5501 9609TIP3 H283451 3.122 6.637 12.377 -0.8797 -0.0880 -0.4782 9610TIP3 OH283452 0.951 3.886 10.299 0.0992 -0.1217 -0.2531 9610TIP3 H183453 1.040 3.857 10.318 1.3478 1.4567 -3.1845 9610TIP3 H283454 0.909 3.809 10.260 0.6365 -0.4433 -0.2104 9611TIP3 OH283455 2.918 0.167 13.897 -0.0271 -0.1657 0.1707 9611TIP3 H183456 2.903 0.137 13.986 0.8584 0.2703 0.4720 9611TIP3 H283457 2.830 0.174 13.859 -0.4340 0.0039 1.1216 9612TIP3 OH283458 10.865 6.136 7.675 0.4245 -0.3590 0.1450 9612TIP3 H183459 10.791 6.078 7.693 -0.1262 -0.6747 -2.6206 9612TIP3 H283460 10.840 6.220 7.715 -1.6175 -0.3769 -0.9309 9613TIP3 OH283461 6.374 0.554 13.693 -0.0785 0.2503 -0.1351 9613TIP3 H183462 6.311 0.576 13.624 -1.0433 0.2662 0.7239 9613TIP3 H283463 6.410 0.638 13.721 -0.7964 0.3847 0.3999 9614TIP3 OH283464 9.975 10.343 11.529 -0.2505 0.1484 -0.0856 9614TIP3 H183465 9.900 10.338 11.588 -0.0974 1.5180 0.2479 9614TIP3 H283466 9.952 10.410 11.466 1.2575 1.6520 0.8882 9615TIP3 OH283467 0.407 2.558 13.191 -0.1428 -0.2351 0.4241 9615TIP3 H183468 0.463 2.594 13.259 0.1033 -1.9325 1.1660 9615TIP3 H283469 0.443 2.472 13.173 -0.1760 0.1632 -1.9106 9616TIP3 OH283470 0.441 10.014 12.058 -0.5157 -0.3053 -0.9555 9616TIP3 H183471 0.533 9.985 12.061 -0.8898 -1.5847 -0.9961 9616TIP3 H283472 0.391 9.932 12.058 -1.6144 0.2888 -3.2360 9617TIP3 OH283473 5.919 7.998 10.282 -0.6831 0.1251 0.1340 9617TIP3 H183474 5.886 7.981 10.194 -2.2620 -0.7791 0.8704 9617TIP3 H283475 5.959 7.916 10.310 0.3333 0.5840 0.0489 9618TIP3 OH283476 10.802 5.128 11.739 -0.0333 -0.7960 -0.1826 9618TIP3 H183477 10.831 5.116 11.829 -2.0209 -1.0614 0.4601 9618TIP3 H283478 10.876 5.097 11.686 1.4387 -0.0006 1.3049 9619TIP3 OH283479 10.977 7.456 12.774 -0.1580 0.3966 0.3915 9619TIP3 H183480 11.061 7.495 12.747 -0.7313 2.6933 1.6530 9619TIP3 H283481 10.914 7.493 12.712 -0.7483 1.7708 1.7486 9620TIP3 OH283482 5.467 8.008 9.231 -0.0423 -0.0792 0.1887 9620TIP3 H183483 5.422 8.090 9.250 0.4357 0.3040 -0.2794 9620TIP3 H283484 5.559 8.025 9.255 0.2625 -0.1114 -0.9121 9621TIP3 OH283485 4.255 8.424 10.318 0.3292 0.2714 -0.1991 9621TIP3 H183486 4.315 8.354 10.343 1.0089 0.3914 -1.3951 9621TIP3 H283487 4.172 8.381 10.300 0.7992 -0.2834 -1.1326 9622TIP3 OH283488 5.908 3.457 8.236 -0.2011 0.2256 0.0967 9622TIP3 H183489 5.830 3.444 8.183 0.2358 -0.6449 -0.3626 9622TIP3 H283490 5.948 3.370 8.240 -0.3884 0.1825 2.1288 9623TIP3 OH283491 5.199 0.188 8.698 0.1281 0.4298 -0.3614 9623TIP3 H183492 5.127 0.163 8.756 1.1076 -0.4568 0.5166 9623TIP3 H283493 5.219 0.278 8.721 1.7922 -0.4821 2.1470 9624TIP3 OH283494 7.633 8.818 7.288 -0.0440 0.6124 -0.8098 9624TIP3 H183495 7.648 8.837 7.196 2.0176 -0.3008 -0.7144 9624TIP3 H283496 7.704 8.758 7.312 -0.5509 0.8032 1.3547 9625TIP3 OH283497 7.632 9.337 11.064 0.4431 -0.2187 -0.5061 9625TIP3 H183498 7.663 9.385 10.987 1.0715 1.0787 0.5043 9625TIP3 H283499 7.680 9.255 11.063 -1.1556 -1.2351 -2.6694 9626TIP3 OH283500 9.296 3.073 10.335 0.0530 0.4224 -0.2940 9626TIP3 H183501 9.389 3.053 10.322 0.6795 2.5430 0.5165 9626TIP3 H283502 9.252 3.031 10.261 1.3315 -2.5586 0.5131 9627TIP3 OH283503 8.766 10.806 11.718 -0.1189 0.2068 -0.2826 9627TIP3 H183504 8.775 10.715 11.744 -2.1809 0.2641 0.8316 9627TIP3 H283505 8.694 10.840 11.772 -1.4986 1.6573 -2.8408 9628TIP3 OH283506 9.465 6.813 9.309 0.1820 -0.2773 0.0556 9628TIP3 H183507 9.384 6.859 9.330 0.3500 -0.1188 0.3744 9628TIP3 H283508 9.519 6.878 9.264 1.0163 0.3288 1.8439 9629TIP3 OH283509 9.456 9.953 14.088 0.1140 0.2516 -0.0453 9629TIP3 H183510 9.511 10.007 14.144 -0.1608 -0.5175 0.9871 9629TIP3 H283511 9.517 9.903 14.035 0.5653 -1.9757 2.3656 9630TIP3 OH283512 0.535 0.609 11.563 -0.1984 -0.7119 0.3702 9630TIP3 H183513 0.598 0.560 11.615 0.3351 -0.3638 0.0542 9630TIP3 H283514 0.498 0.673 11.624 -2.6641 -2.9787 1.4835 9631TIP3 OH283515 10.510 8.644 9.954 0.6189 -0.1422 0.2594 9631TIP3 H183516 10.597 8.605 9.957 1.0459 0.7884 0.1840 9631TIP3 H283517 10.491 8.667 10.045 0.1339 -1.0059 0.3893 9632TIP3 OH283518 0.692 2.843 12.150 0.1089 0.1436 -0.5178 9632TIP3 H183519 0.712 2.936 12.143 -0.0208 0.4295 2.0705 9632TIP3 H283520 0.778 2.800 12.148 0.2992 0.4862 0.1221 9633TIP3 OH283521 9.896 2.320 11.688 -0.5894 0.7208 -0.3931 9633TIP3 H183522 9.928 2.275 11.766 -0.0335 3.2532 0.9855 9633TIP3 H283523 9.947 2.284 11.616 -0.9875 -1.5762 0.4017 9634TIP3 OH283524 10.830 11.556 8.193 -0.0838 -0.7385 -0.5568 9634TIP3 H183525 10.747 11.540 8.237 0.3236 -0.6735 0.2430 9634TIP3 H283526 10.806 11.574 8.102 -1.0624 0.6815 -0.0429 9635TIP3 OH283527 2.730 5.276 8.111 -0.0995 0.1439 -0.8466 9635TIP3 H183528 2.749 5.184 8.093 -0.2339 -0.1632 0.4596 9635TIP3 H283529 2.814 5.320 8.103 0.7434 -0.7270 2.0546 9636TIP3 OH283530 0.239 5.125 12.014 0.2181 -0.0289 0.1612 9636TIP3 H183531 0.309 5.137 11.950 1.0039 0.2774 1.0573 9636TIP3 H283532 0.249 5.035 12.044 -0.3485 -0.2713 -0.3799 9637TIP3 OH283533 5.724 4.348 13.420 0.2453 -0.1865 -0.2937 9637TIP3 H183534 5.785 4.383 13.355 0.9377 0.1548 0.5219 9637TIP3 H283535 5.741 4.254 13.422 1.5354 0.0489 0.7110 9638TIP3 OH283536 10.463 6.320 9.359 0.1216 -0.0227 -0.3285 9638TIP3 H183537 10.435 6.256 9.294 -2.0282 -0.9502 1.3796 9638TIP3 H283538 10.405 6.395 9.344 0.7021 0.4048 -0.4752 9639TIP3 OH283539 7.040 8.976 15.643 -0.9041 -0.3406 0.2776 9639TIP3 H183540 7.028 8.887 15.610 -2.4363 -1.1864 2.7811 9639TIP3 H283541 7.131 8.980 15.670 -0.4456 -0.6268 -1.1514 9640TIP3 OH283542 10.836 4.970 14.905 0.1607 0.1629 0.6341 9640TIP3 H183543 10.850 4.877 14.923 2.0981 0.3066 0.0386 9640TIP3 H283544 10.921 5.003 14.877 -0.7073 1.9127 -0.1406 9641TIP3 OH283545 9.224 9.053 11.315 0.3196 0.4912 -0.2420 9641TIP3 H183546 9.267 9.114 11.256 -0.9966 1.6722 -0.0369 9641TIP3 H283547 9.155 9.012 11.262 0.4575 0.0271 -0.0697 9642TIP3 OH283548 7.316 1.386 10.426 0.1504 -0.5595 -0.2782 9642TIP3 H183549 7.375 1.425 10.491 -0.1365 -0.7246 0.0865 9642TIP3 H283550 7.235 1.436 10.433 0.6153 0.4441 -1.6087 9643TIP3 OH283551 3.014 1.205 8.511 -0.6419 0.1091 -0.7025 9643TIP3 H183552 3.044 1.206 8.420 -2.1095 -0.0648 -1.2153 9643TIP3 H283553 3.006 1.113 8.534 -0.7612 0.1544 -0.5578 9644TIP3 OH283554 4.503 9.323 8.537 -0.2586 0.1647 -0.2844 9644TIP3 H183555 4.537 9.244 8.496 -0.2185 0.1578 -0.2368 9644TIP3 H283556 4.463 9.293 8.618 1.7831 0.4491 0.9133 9645TIP3 OH283557 1.301 9.976 8.335 0.2475 0.1220 0.7119 9645TIP3 H183558 1.370 10.035 8.305 0.1888 0.9474 2.1403 9645TIP3 H283559 1.239 10.031 8.382 -0.4385 -0.8908 1.0500 9646TIP3 OH283560 1.424 1.656 9.433 0.2326 0.2491 0.7088 9646TIP3 H183561 1.484 1.614 9.495 -0.9121 -1.3765 0.7934 9646TIP3 H283562 1.377 1.582 9.393 -1.8789 1.4599 0.8341 9647TIP3 OH283563 6.521 1.349 10.758 0.3462 -0.0968 -0.3140 9647TIP3 H183564 6.557 1.391 10.836 0.5574 -0.4625 -0.2136 9647TIP3 H283565 6.426 1.346 10.774 0.4572 -0.8668 0.2793 9648TIP3 OH283566 9.327 7.270 10.132 -0.1394 -0.1417 -0.0704 9648TIP3 H183567 9.284 7.325 10.067 0.2869 0.1149 -0.1430 9648TIP3 H283568 9.260 7.208 10.160 -0.1872 -0.5774 -1.1126 9649TIP3 OH283569 3.401 5.636 8.466 -0.2930 -0.1867 0.2669 9649TIP3 H183570 3.487 5.659 8.500 -0.4088 0.8259 -0.0946 9649TIP3 H283571 3.419 5.581 8.389 0.2115 2.8524 -1.9806 9650TIP3 OH283572 5.206 9.931 14.910 -0.0231 0.0900 0.4139 9650TIP3 H183573 5.126 9.982 14.896 -0.4359 -0.5148 0.4771 9650TIP3 H283574 5.265 9.990 14.957 0.0451 0.9523 -0.7287 9651TIP3 OH283575 10.083 10.160 11.356 -0.2083 -0.2364 -0.0101 9651TIP3 H183576 10.023 10.201 11.419 0.3067 -3.1215 2.5822 9651TIP3 H283577 10.035 10.083 11.325 0.1643 0.3132 -2.1015 9652TIP3 OH283578 6.251 0.937 9.702 -0.4826 -0.1591 0.6270 9652TIP3 H183579 6.194 1.009 9.674 0.4447 0.8726 1.3295 9652TIP3 H283580 6.339 0.969 9.686 -0.0672 -1.9156 -0.8654 9653TIP3 OH283581 8.921 1.861 8.077 0.6725 -0.1556 0.4597 9653TIP3 H183582 8.864 1.909 8.017 2.0181 1.6405 0.5489 9653TIP3 H283583 8.877 1.777 8.089 -0.1802 -0.1678 -2.1716 9654TIP3 OH283584 5.397 6.328 15.580 0.5797 -0.2605 0.2154 9654TIP3 H183585 5.371 6.308 15.490 1.6974 -0.5912 -0.0422 9654TIP3 H283586 5.490 6.309 15.583 0.5251 -0.3956 1.4925 9655TIP3 OH283587 2.634 9.284 12.028 0.1990 -0.6718 -0.4847 9655TIP3 H183588 2.695 9.323 11.965 -0.6537 0.9115 -0.4059 9655TIP3 H283589 2.567 9.352 12.040 -0.6859 -1.7108 0.6677 9656TIP3 OH283590 4.653 5.056 14.598 -0.0782 0.2207 -0.0573 9656TIP3 H183591 4.569 5.102 14.601 -0.3512 -0.2446 -0.5366 9656TIP3 H283592 4.711 5.109 14.653 -0.9397 0.0176 1.0919 9657TIP3 OH283593 0.339 11.247 8.365 -0.8389 0.3450 0.3709 9657TIP3 H183594 0.263 11.297 8.395 -0.5270 0.7506 0.4992 9657TIP3 H283595 0.302 11.168 8.326 -1.3383 0.6571 0.1991 9658TIP3 OH283596 2.172 2.680 9.389 -0.1553 -1.2684 -0.3615 9658TIP3 H183597 2.091 2.668 9.340 -1.3636 0.3022 1.1329 9658TIP3 H283598 2.176 2.774 9.406 1.7562 -1.3731 0.0261 9659TIP3 OH283599 3.478 2.738 13.645 -0.6520 0.4210 -0.4182 9659TIP3 H183600 3.386 2.712 13.655 -0.2106 -0.6923 1.1923 9659TIP3 H283601 3.497 2.785 13.727 0.9082 -1.6682 0.4976 9660TIP3 OH283602 6.237 7.135 10.715 -0.1531 0.5293 -0.2455 9660TIP3 H183603 6.192 7.051 10.701 -1.3823 1.3440 -1.3742 9660TIP3 H283604 6.328 7.110 10.729 -0.6035 -1.0476 0.2072 9661TIP3 OH283605 11.105 7.592 10.546 0.3661 -0.6161 -0.0672 9661TIP3 H183606 11.036 7.565 10.484 0.6760 -0.0193 -0.6912 9661TIP3 H283607 11.165 7.645 10.493 -0.0195 0.9709 1.0084 9662TIP3 OH283608 4.601 11.380 7.334 0.5906 -0.7050 -0.1440 9662TIP3 H183609 4.618 11.452 7.273 0.4587 -1.3130 -0.9260 9662TIP3 H283610 4.569 11.422 7.413 0.3740 0.0929 -0.6428 9663TIP3 OH283611 10.362 10.633 9.963 0.0195 -0.0079 0.9926 9663TIP3 H183612 10.365 10.693 9.888 -0.7504 0.9071 1.6578 9663TIP3 H283613 10.444 10.585 9.959 -0.2221 -0.3423 -0.7213 9664TIP3 OH283614 0.326 5.765 11.250 0.0572 0.1127 0.5825 9664TIP3 H183615 0.314 5.800 11.162 -0.4633 0.2949 0.7220 9664TIP3 H283616 0.374 5.683 11.237 -0.5925 -0.1974 0.0725 9665TIP3 OH283617 4.017 2.092 13.956 -0.3372 0.0867 0.5635 9665TIP3 H183618 3.936 2.042 13.965 -0.8299 1.1059 2.3404 9665TIP3 H283619 4.071 2.063 14.030 0.1099 0.8340 0.5398 9666TIP3 OH283620 5.997 7.402 11.373 -0.2841 -0.5136 0.4904 9666TIP3 H183621 5.929 7.464 11.346 0.8231 0.6510 0.2914 9666TIP3 H283622 5.958 7.316 11.359 -0.3421 -0.0192 -3.5216 9667TIP3 OH283623 4.783 0.665 14.140 -0.5591 -0.4710 0.1900 9667TIP3 H183624 4.731 0.585 14.143 -1.1314 -0.1036 0.3949 9667TIP3 H283625 4.872 0.638 14.160 -1.0323 -0.8179 2.0250 9668TIP3 OH283626 4.989 9.934 13.999 -0.1254 0.3718 -0.2694 9668TIP3 H183627 5.009 9.873 14.069 0.6585 0.4246 -0.4414 9668TIP3 H283628 5.054 10.004 14.009 -1.2482 1.3840 0.1702 9669TIP3 OH283629 4.295 4.969 14.166 0.2428 -0.8438 0.4262 9669TIP3 H183630 4.292 4.930 14.078 0.5142 0.0865 -0.0124 9669TIP3 H283631 4.268 5.060 14.152 -0.1757 -0.8147 1.3913 9670TIP3 OH283632 3.905 8.514 11.507 0.0028 -0.0294 -0.2437 9670TIP3 H183633 3.974 8.452 11.487 -0.0424 -0.3841 0.6224 9670TIP3 H283634 3.863 8.478 11.585 -0.7833 0.4799 -0.4176 9671TIP3 OH283635 0.509 4.518 13.062 -0.2468 0.2939 -0.2887 9671TIP3 H183636 0.517 4.591 13.124 3.8130 0.1809 -0.4258 9671TIP3 H283637 0.479 4.559 12.981 -2.1895 1.0147 0.7183 9672TIP3 OH283638 3.628 1.930 9.634 -0.1868 0.4390 -0.3163 9672TIP3 H183639 3.668 2.011 9.603 1.4100 0.0361 0.5839 9672TIP3 H283640 3.633 1.871 9.559 1.4466 0.2356 -0.0807 9673TIP3 OH283641 5.435 10.268 11.467 0.2113 -0.4858 0.3709 9673TIP3 H183642 5.461 10.273 11.375 0.6869 1.3368 0.5661 9673TIP3 H283643 5.405 10.356 11.488 1.3920 -0.4797 2.3170 9674TIP3 OH283644 0.476 7.120 10.094 0.1101 0.2639 -0.4674 9674TIP3 H183645 0.386 7.096 10.118 0.4749 -0.7900 -0.1109 9674TIP3 H283646 0.471 7.213 10.072 -0.5013 1.0025 2.4351 9675TIP3 OH283647 7.223 9.933 7.089 -0.3156 -0.6425 0.3041 9675TIP3 H183648 7.152 9.980 7.045 -0.7689 -1.7445 -0.1665 9675TIP3 H283649 7.272 10.002 7.134 -1.0761 0.2588 -0.1990 9676TIP3 OH283650 4.681 1.725 9.474 -0.6044 -0.1269 -0.5627 9676TIP3 H183651 4.586 1.729 9.464 -0.5989 -1.3897 -1.3271 9676TIP3 H283652 4.695 1.654 9.537 -0.2160 1.3874 1.1497 9677TIP3 OH283653 1.615 0.110 12.853 0.5940 -0.0854 0.4632 9677TIP3 H183654 1.582 0.194 12.821 -0.4812 -0.0971 1.4951 9677TIP3 H283655 1.670 0.133 12.928 0.8396 -0.2658 0.3409 9678TIP3 OH283656 6.171 5.495 11.486 0.5262 0.3973 -0.2833 9678TIP3 H183657 6.148 5.554 11.559 1.3862 1.3682 -0.7537 9678TIP3 H283658 6.260 5.467 11.507 -0.1151 -1.3164 0.2758 9679TIP3 OH283659 8.584 11.021 11.478 0.7907 -0.5739 -0.1491 9679TIP3 H183660 8.555 10.971 11.553 -2.1985 0.5151 -0.4419 9679TIP3 H283661 8.527 11.098 11.477 0.5885 -0.6045 -3.5537 9680TIP3 OH283662 2.090 9.784 13.867 -0.4488 -0.0123 0.1274 9680TIP3 H183663 2.157 9.798 13.933 -0.1201 -2.2321 0.3334 9680TIP3 H283664 2.093 9.863 13.813 0.7346 0.9157 1.4752 9681TIP3 OH283665 11.404 5.878 11.621 -0.0241 0.3653 0.0917 9681TIP3 H183666 11.361 5.847 11.700 0.9160 -1.1170 0.0760 9681TIP3 H283667 11.492 5.903 11.649 -0.2160 1.4518 -0.2145 9682TIP3 OH283668 1.845 2.536 12.870 -0.6514 -0.1514 0.2905 9682TIP3 H183669 1.800 2.485 12.937 -0.7961 -0.4862 -0.0549 9682TIP3 H283670 1.834 2.485 12.790 0.2056 -0.1541 0.1685 9683TIP3 OH283671 9.121 11.126 9.291 0.7803 -0.2744 0.4881 9683TIP3 H183672 9.044 11.179 9.272 0.8577 -0.7049 -1.2104 9683TIP3 H283673 9.087 11.048 9.333 0.5383 0.4785 1.7679 9684TIP3 OH283674 8.441 4.143 12.293 0.2462 -0.1833 -0.4380 9684TIP3 H183675 8.445 4.235 12.319 0.3334 0.2240 -1.8393 9684TIP3 H283676 8.352 4.131 12.259 0.2671 -0.6033 -0.3607 9685TIP3 OH283677 7.345 1.133 12.751 -0.4100 0.5535 -0.5122 9685TIP3 H183678 7.342 1.098 12.840 2.7258 0.2536 -0.4364 9685TIP3 H283679 7.279 1.202 12.751 -1.8548 -0.7198 1.4193 9686TIP3 OH283680 9.082 2.853 11.541 0.0492 0.2940 -0.3586 9686TIP3 H183681 9.096 2.947 11.555 2.8045 0.0019 -0.6655 9686TIP3 H283682 9.043 2.847 11.454 -0.9742 1.1638 0.0116 9687TIP3 OH283683 11.292 8.891 13.813 -0.5992 -0.1066 0.9218 9687TIP3 H183684 11.381 8.887 13.779 -0.6880 1.3550 0.4560 9687TIP3 H283685 11.242 8.836 13.752 -0.0177 -0.9889 1.2249 9688TIP3 OH283686 11.276 4.283 8.662 0.2650 0.3671 0.2169 9688TIP3 H183687 11.340 4.275 8.591 0.2701 1.8787 0.0247 9688TIP3 H283688 11.281 4.374 8.689 -1.8406 0.5559 0.1519 9689TIP3 OH283689 8.484 10.323 8.136 -0.2446 0.5361 0.3165 9689TIP3 H183690 8.494 10.250 8.075 -4.1716 0.8647 -1.0512 9689TIP3 H283691 8.533 10.395 8.097 0.4691 -0.3189 -0.3935 9690TIP3 OH283692 11.595 11.325 10.776 -0.2241 0.0684 -0.0534 9690TIP3 H183693 11.502 11.302 10.768 0.0567 -1.2292 0.0720 9690TIP3 H283694 11.617 11.364 10.691 -0.7081 -0.3162 -0.3637 9691TIP3 OH283695 11.563 11.563 8.239 0.1238 -0.0083 0.3269 9691TIP3 H183696 11.478 11.552 8.194 -0.6535 0.8070 1.5486 9691TIP3 H283697 11.550 11.522 8.324 0.6461 0.9819 0.8900 9692TIP3 OH283698 10.915 0.059 9.416 0.0783 0.5825 -0.4267 9692TIP3 H183699 10.920 0.153 9.399 0.9839 0.5588 -0.3407 9692TIP3 H283700 10.945 0.050 9.507 1.4532 0.0701 -0.9108 9693TIP3 OH283701 2.640 10.322 9.475 0.4181 -0.4877 0.0051 9693TIP3 H183702 2.560 10.288 9.436 -0.2777 -0.0885 1.0353 9693TIP3 H283703 2.616 10.409 9.507 1.1423 -0.5356 0.7074 9694TIP3 OH283704 9.797 7.930 13.987 0.0972 0.2046 -0.1145 9694TIP3 H183705 9.738 7.912 14.060 0.0638 -0.5975 -0.3292 9694TIP3 H283706 9.760 8.006 13.943 0.2654 0.8712 0.8609 9695TIP3 OH283707 1.248 6.577 13.489 -0.0996 0.5158 0.2413 9695TIP3 H183708 1.252 6.487 13.520 -0.6153 0.2710 -0.3736 9695TIP3 H283709 1.306 6.626 13.548 0.2902 -0.2376 0.4883 9696TIP3 OH283710 8.549 9.457 9.798 -0.9456 0.7547 -0.6512 9696TIP3 H183711 8.489 9.399 9.750 -1.4468 1.4601 -0.8948 9696TIP3 H283712 8.500 9.482 9.877 0.3667 -1.4774 0.9960 9697TIP3 OH283713 1.252 9.355 8.712 0.2964 -0.0387 0.3172 9697TIP3 H183714 1.334 9.332 8.755 0.6967 -1.2583 -1.0180 9697TIP3 H283715 1.275 9.360 8.619 -0.3122 3.4667 0.2284 9698TIP3 OH283716 1.182 2.052 10.899 -0.2660 -0.5278 0.0322 9698TIP3 H183717 1.274 2.032 10.880 -0.3680 -1.0202 0.0478 9698TIP3 H283718 1.179 2.148 10.903 -0.1232 -0.4178 -1.8651 9699TIP3 OH283719 6.305 5.005 10.231 -0.5778 -0.0951 0.1990 9699TIP3 H183720 6.394 4.983 10.205 -0.4705 1.2560 -0.6818 9699TIP3 H283721 6.250 4.962 10.165 -0.4370 1.0667 -0.7048 9700TIP3 OH283722 8.644 0.925 14.441 0.4432 -0.1719 -0.6845 9700TIP3 H183723 8.720 0.983 14.442 0.0184 0.3936 -0.8559 9700TIP3 H283724 8.639 0.891 14.531 2.3511 -2.1698 -1.2377 9701TIP3 OH283725 11.391 9.819 14.291 0.1927 -0.1712 -0.2505 9701TIP3 H183726 11.407 9.797 14.199 0.5659 -2.6948 0.3521 9701TIP3 H283727 11.479 9.827 14.329 0.0826 2.6228 -0.4196 9702TIP3 OH283728 5.136 10.600 11.742 -0.2298 0.4174 -0.4903 9702TIP3 H183729 5.104 10.628 11.657 1.7124 -0.1710 -1.4711 9702TIP3 H283730 5.142 10.504 11.735 -2.2019 0.1219 1.1249 9703TIP3 OH283731 6.477 0.174 8.515 -0.3363 -0.5842 -0.1197 9703TIP3 H183732 6.511 0.089 8.488 2.4288 -0.5409 2.6902 9703TIP3 H283733 6.439 0.159 8.601 0.4059 1.0369 0.5261 9704TIP3 OH283734 8.305 0.432 14.742 -0.1977 -0.5576 0.2017 9704TIP3 H183735 8.387 0.469 14.709 -1.3858 0.0452 -2.3426 9704TIP3 H283736 8.324 0.339 14.756 1.3523 -0.1037 1.3781 9705TIP3 OH283737 8.342 7.729 9.109 0.0597 -0.1134 0.0692 9705TIP3 H183738 8.331 7.812 9.064 1.0099 0.6917 1.2369 9705TIP3 H283739 8.304 7.743 9.196 0.4869 -0.7912 0.3814 9706TIP3 OH283740 9.441 9.897 13.556 0.1915 -0.5409 -0.1230 9706TIP3 H183741 9.369 9.947 13.593 -0.3685 -2.1931 1.1644 9706TIP3 H283742 9.471 9.841 13.628 1.7678 -0.9650 -1.0568 9707TIP3 OH283743 0.889 7.996 13.500 0.3752 -0.2631 0.4005 9707TIP3 H183744 0.806 7.967 13.463 1.0339 -0.4948 -0.9803 9707TIP3 H283745 0.865 8.052 13.574 -0.9940 -0.4960 0.1486 9708TIP3 OH283746 6.553 3.752 8.814 0.2947 -0.5719 0.1655 9708TIP3 H183747 6.504 3.826 8.848 0.9190 0.5969 -1.3449 9708TIP3 H283748 6.595 3.713 8.891 -2.1134 -0.9929 1.3427 9709TIP3 OH283749 6.144 5.790 14.946 -0.0834 -0.0258 -0.4442 9709TIP3 H183750 6.111 5.745 14.868 -0.3412 1.1651 -1.0461 9709TIP3 H283751 6.069 5.843 14.976 0.8664 1.8147 -1.1436 9710TIP3 OH283752 11.586 8.006 9.994 0.5188 0.2157 0.0651 9710TIP3 H183753 11.527 8.058 9.940 1.6002 1.8689 0.4086 9710TIP3 H283754 11.594 7.923 9.947 -0.9430 0.4783 -0.7121 9711TIP3 OH283755 11.363 9.911 8.610 0.4708 0.5896 -0.5082 9711TIP3 H183756 11.378 9.843 8.677 -1.4453 -0.8196 -1.4148 9711TIP3 H283757 11.355 9.992 8.660 -3.1437 -0.7092 1.3466 9712TIP3 OH283758 8.272 10.763 11.054 -0.2756 -0.2032 -0.2520 9712TIP3 H183759 8.323 10.801 10.983 -0.0019 -0.0642 0.0189 9712TIP3 H283760 8.326 10.775 11.132 -1.5164 1.7082 0.4037 9713TIP3 OH283761 7.446 1.274 9.279 0.3637 0.2166 0.4594 9713TIP3 H183762 7.393 1.234 9.210 0.6370 1.8766 -0.7931 9713TIP3 H283763 7.408 1.242 9.361 -1.1878 -0.3343 -0.4346 9714TIP3 OH283764 10.387 1.635 13.829 0.5123 -0.6453 0.3932 9714TIP3 H183765 10.297 1.626 13.796 1.1013 -1.2381 -1.1107 9714TIP3 H283766 10.392 1.570 13.900 -0.3296 -0.3924 0.7019 9715TIP3 OH283767 11.467 2.675 11.516 -0.2552 0.4100 0.2117 9715TIP3 H183768 11.407 2.625 11.571 0.7435 0.0862 1.0495 9715TIP3 H283769 11.545 2.688 11.571 -0.3338 2.5858 -0.1000 9716TIP3 OH283770 4.508 4.392 12.153 -0.0439 -0.5006 0.2373 9716TIP3 H183771 4.484 4.424 12.240 1.4280 -1.4218 1.0224 9716TIP3 H283772 4.478 4.301 12.152 -1.5301 -0.0318 -0.8619 9717TIP3 OH283773 3.087 5.227 14.318 0.0742 -0.4421 0.5320 9717TIP3 H183774 3.115 5.186 14.237 -0.8052 0.5863 -0.3343 9717TIP3 H283775 2.992 5.225 14.315 -0.0521 2.2831 0.0543 9718TIP3 OH283776 11.187 0.080 10.806 0.0048 0.1593 0.6353 9718TIP3 H183777 11.272 0.079 10.764 0.9108 -1.9681 2.2819 9718TIP3 H283778 11.163 0.172 10.812 0.2863 0.6425 -3.3810 9719TIP3 OH283779 4.423 7.900 10.312 0.4908 -0.0377 -0.2506 9719TIP3 H183780 4.490 7.961 10.284 1.8707 -0.8687 1.1056 9719TIP3 H283781 4.468 7.839 10.370 -1.5490 -0.2733 1.2105 9720TIP3 OH283782 10.529 4.349 10.955 0.0866 0.7395 0.6225 9720TIP3 H183783 10.591 4.317 11.021 -0.7345 -0.7479 0.7206 9720TIP3 H283784 10.452 4.375 11.005 -0.8271 -1.0939 0.2500 9721TIP3 OH283785 9.157 6.855 10.324 -0.6409 -0.2238 0.0242 9721TIP3 H183786 9.077 6.817 10.359 -1.1803 0.5892 -0.2964 9721TIP3 H283787 9.129 6.906 10.249 0.1836 0.0526 -0.1083 9722TIP3 OH283788 2.247 2.043 7.530 0.2749 0.6059 -0.1685 9722TIP3 H183789 2.261 1.955 7.495 -0.3440 0.1074 0.7774 9722TIP3 H283790 2.317 2.096 7.491 0.9278 -0.3990 -0.4122 9723TIP3 OH283791 3.334 6.692 9.023 0.0001 -0.0532 0.0893 9723TIP3 H183792 3.344 6.688 9.118 2.2284 2.0643 0.0252 9723TIP3 H283793 3.335 6.785 9.002 -2.9915 -0.3390 -1.8564 9724TIP3 OH283794 6.328 7.584 10.702 0.2546 0.0777 0.1566 9724TIP3 H183795 6.239 7.563 10.676 0.2945 0.3893 -0.2432 9724TIP3 H283796 6.320 7.622 10.789 0.3319 -3.1374 1.7090 9725TIP3 OH283797 0.702 3.995 7.520 0.0529 -0.1263 -0.3638 9725TIP3 H183798 0.632 4.047 7.482 0.6753 0.2584 -1.0045 9725TIP3 H283799 0.665 3.908 7.532 -0.4404 -0.0009 -0.9698 9726TIP3 OH283800 10.992 9.462 14.413 -0.1601 -0.6774 -0.1227 9726TIP3 H183801 10.964 9.502 14.332 2.1491 -1.3173 -1.3334 9726TIP3 H283802 10.970 9.369 14.404 1.5747 -1.0618 -0.8025 9727TIP3 OH283803 0.147 8.517 14.718 -0.2158 0.2032 -0.2396 9727TIP3 H183804 0.200 8.461 14.775 -0.6172 2.5854 2.6993 9727TIP3 H283805 0.056 8.492 14.737 -0.3529 1.0016 0.1882 9728TIP3 OH283806 10.578 0.206 10.115 0.1506 -0.0589 -0.6208 9728TIP3 H183807 10.586 0.205 10.211 0.0671 1.6566 -0.5689 9728TIP3 H283808 10.528 0.127 10.095 1.8134 -1.4824 0.5609 9729TIP3 OH283809 7.575 10.917 11.780 -0.5239 -0.5039 -0.4898 9729TIP3 H183810 7.597 10.962 11.862 1.7708 -0.1126 -1.2371 9729TIP3 H283811 7.621 10.834 11.786 -1.3283 -0.9894 -0.8990 9730TIP3 OH283812 6.024 5.467 13.854 -0.2482 0.3543 -0.0002 9730TIP3 H183813 6.019 5.562 13.843 -1.3270 0.0769 -2.9769 9730TIP3 H283814 6.075 5.437 13.779 -1.2893 -1.5344 -0.0158 9731TIP3 OH283815 4.455 0.388 14.384 0.5317 -0.0490 0.4942 9731TIP3 H183816 4.451 0.452 14.456 1.5939 -1.3136 1.7397 9731TIP3 H283817 4.428 0.305 14.424 2.8509 -1.1526 -0.0656 9732TIP3 OH283818 0.379 0.458 11.027 -0.2303 0.1935 -0.1537 9732TIP3 H183819 0.358 0.482 10.937 0.0437 -0.8520 -0.5202 9732TIP3 H283820 0.465 0.496 11.042 -1.6255 3.1900 0.8340 9733TIP3 OH283821 11.123 1.913 13.200 -0.2826 -0.3638 -0.9393 9733TIP3 H183822 11.144 1.937 13.290 -0.8836 0.1471 -0.9304 9733TIP3 H283823 11.202 1.936 13.151 0.2285 -1.0940 -0.4789 9734TIP3 OH283824 6.999 1.963 10.543 -0.7005 0.8401 0.3049 9734TIP3 H183825 7.049 1.888 10.574 0.0916 2.3819 3.0375 9734TIP3 H283826 6.908 1.941 10.563 -0.4765 0.5862 1.0626 9735TIP3 OH283827 1.175 9.345 9.992 0.2186 0.3684 -0.0046 9735TIP3 H183828 1.267 9.372 10.001 0.8232 -1.3330 -0.6557 9735TIP3 H283829 1.125 9.426 10.006 1.8693 1.6644 -1.0961 9736TIP3 OH283830 6.452 11.158 12.180 0.3365 -0.0631 0.1851 9736TIP3 H183831 6.542 11.187 12.164 0.9559 -0.7609 2.0423 9736TIP3 H283832 6.422 11.126 12.095 1.9285 -0.0246 -0.4375 9737TIP3 OH283833 7.527 5.042 9.552 -0.8780 -0.4541 -0.1869 9737TIP3 H183834 7.454 5.003 9.600 -1.6155 -0.3119 -1.1772 9737TIP3 H283835 7.591 4.971 9.543 -1.3567 -0.8795 -0.2597 9738TIP3 OH283836 2.079 1.109 7.740 0.0163 0.4421 0.0323 9738TIP3 H183837 2.153 1.052 7.760 0.4413 1.1399 0.4948 9738TIP3 H283838 2.004 1.067 7.781 0.3828 0.3860 0.6636 9739TIP3 OH283839 3.863 5.816 11.249 -0.3864 -0.1962 -0.0768 9739TIP3 H183840 3.954 5.824 11.277 -0.2426 0.7952 -0.7463 9739TIP3 H283841 3.841 5.724 11.261 0.3349 -0.2212 1.1911 9740TIP3 OH283842 1.330 2.648 10.273 0.1241 0.6265 0.4047 9740TIP3 H183843 1.269 2.598 10.219 0.9542 -0.9473 0.8739 9740TIP3 H283844 1.274 2.710 10.320 -1.4650 -1.9099 2.1519 9741TIP3 OH283845 4.997 1.309 7.628 0.1797 -0.3913 -0.1048 9741TIP3 H183846 5.077 1.358 7.609 -0.1190 -0.2803 -1.1594 9741TIP3 H283847 4.959 1.291 7.542 0.2893 -2.5011 0.2317 9742TIP3 OH283848 4.235 6.340 14.101 -0.3397 -0.1429 -0.0182 9742TIP3 H183849 4.193 6.406 14.045 -1.0842 -1.2648 -0.8187 9742TIP3 H283850 4.179 6.336 14.179 -0.2463 0.2194 0.0716 9743TIP3 OH283851 1.724 4.779 14.387 0.4626 0.4961 0.5513 9743TIP3 H183852 1.634 4.808 14.373 0.2818 0.4688 1.5467 9743TIP3 H283853 1.772 4.810 14.311 -0.4602 0.1983 -0.1665 9744TIP3 OH283854 8.844 2.469 9.603 -0.3351 -0.1525 0.1768 9744TIP3 H183855 8.790 2.502 9.531 1.4876 -0.3964 -1.3701 9744TIP3 H283856 8.866 2.380 9.577 -1.6819 -1.1703 2.2728 9745TIP3 OH283857 10.946 4.853 9.644 -0.8685 -0.1135 -0.2904 9745TIP3 H183858 11.015 4.914 9.669 0.0555 -1.1815 -0.1457 9745TIP3 H283859 10.990 4.767 9.642 -1.8138 -0.5960 -1.7574 9746TIP3 OH283860 9.785 7.331 12.226 0.6469 0.1055 -0.6534 9746TIP3 H183861 9.732 7.365 12.154 0.7670 3.5915 0.7063 9746TIP3 H283862 9.721 7.291 12.286 -0.5586 3.6464 0.6376 9747TIP3 OH283863 0.219 8.735 14.251 0.6300 -0.0191 -0.0914 9747TIP3 H183864 0.200 8.800 14.184 -3.1299 -0.7208 0.0951 9747TIP3 H283865 0.220 8.651 14.205 -1.9577 -0.5048 0.5946 9748TIP3 OH283866 4.006 11.141 12.534 -0.3891 0.5275 0.1163 9748TIP3 H183867 4.080 11.199 12.550 -0.3673 0.2005 1.2835 9748TIP3 H283868 3.975 11.117 12.621 -2.2278 1.0905 -0.3461 9749TIP3 OH283869 1.899 3.932 9.363 0.3513 -0.3374 0.4560 9749TIP3 H183870 1.856 4.016 9.376 -0.6552 -0.9894 1.5917 9749TIP3 H283871 1.831 3.874 9.329 1.1614 -0.5920 -0.8353 9750TIP3 OH283872 3.617 1.756 11.022 -0.1647 -0.1792 0.3448 9750TIP3 H183873 3.593 1.745 11.114 -0.8906 -0.1987 0.1641 9750TIP3 H283874 3.705 1.794 11.024 -0.2706 0.0462 1.0482 9751TIP3 OH283875 11.261 2.169 8.250 0.3365 0.3708 -0.1456 9751TIP3 H183876 11.309 2.114 8.313 2.1635 1.5245 -0.4378 9751TIP3 H283877 11.216 2.107 8.193 1.6838 -0.8158 0.0165 9752TIP3 OH283878 4.123 2.182 12.401 0.3314 0.3466 0.3227 9752TIP3 H183879 4.169 2.205 12.483 -0.9260 0.7864 0.9253 9752TIP3 H283880 4.159 2.243 12.336 -0.6815 1.9669 1.2064 9753TIP3 OH283881 7.773 5.696 7.656 0.1185 0.2378 0.2508 9753TIP3 H183882 7.840 5.755 7.691 1.3021 -0.5482 -0.6332 9753TIP3 H283883 7.760 5.631 7.726 -2.1479 2.1645 1.7969 9754TIP3 OH283884 11.335 0.906 14.338 -0.0375 0.4802 0.4430 9754TIP3 H183885 11.299 0.883 14.252 -0.1981 1.3545 0.2626 9754TIP3 H283886 11.274 0.869 14.401 0.4479 -0.7746 0.2058 9755TIP3 OH283887 0.995 3.859 8.980 -0.0272 0.0769 0.4485 9755TIP3 H183888 0.975 3.821 9.066 -0.8903 -1.9610 -0.5848 9755TIP3 H283889 1.055 3.932 9.000 1.5094 -1.6188 2.6395 9756TIP3 OH283890 9.704 1.732 7.774 -0.1361 -0.5488 -0.1516 9756TIP3 H183891 9.772 1.779 7.822 1.0853 -2.2078 -0.1737 9756TIP3 H283892 9.625 1.783 7.788 0.5852 0.0617 1.9920 9757TIP3 OH283893 2.744 3.177 14.052 0.1777 -0.0342 -0.2502 9757TIP3 H183894 2.689 3.245 14.090 -0.4632 -0.2932 -0.6888 9757TIP3 H283895 2.799 3.147 14.124 -0.7248 -0.2278 0.3708 9758TIP3 OH283896 10.524 2.790 9.998 -0.2851 0.3341 0.0086 9758TIP3 H183897 10.472 2.735 10.056 0.0220 -0.0047 -0.0384 9758TIP3 H283898 10.585 2.730 9.955 -0.6451 0.5469 -0.8212 9759TIP3 OH283899 5.038 0.280 10.848 0.2079 -0.5837 -0.0513 9759TIP3 H183900 5.076 0.259 10.933 0.6334 0.8005 0.1130 9759TIP3 H283901 5.096 0.237 10.785 1.3248 0.4358 0.2569 9760TIP3 OH283902 0.062 4.400 14.524 0.3924 0.0133 0.0747 9760TIP3 H183903 0.105 4.464 14.466 -2.2693 2.8694 0.9569 9760TIP3 H283904 0.130 4.376 14.587 1.5194 2.1661 -0.2032 9761TIP3 OH283905 9.070 4.523 9.444 0.2664 0.2291 0.4221 9761TIP3 H183906 9.002 4.587 9.464 -1.1843 -0.8742 -0.7831 9761TIP3 H283907 9.144 4.549 9.499 -1.0585 1.5532 1.6663 9762TIP3 OH283908 5.022 7.188 12.027 -0.1541 -0.0920 -0.3949 9762TIP3 H183909 5.021 7.283 12.014 -2.7260 0.0364 0.2410 9762TIP3 H283910 4.950 7.156 11.973 -1.0522 -1.3204 1.4189 9763TIP3 OH283911 8.190 0.264 9.395 0.0379 -0.4841 -0.1518 9763TIP3 H183912 8.228 0.205 9.330 -0.5631 -0.6862 -0.3280 9763TIP3 H283913 8.110 0.296 9.354 0.2575 0.3005 0.0286 9764TIP3 OH283914 8.815 11.018 8.514 -0.6216 0.1385 0.0830 9764TIP3 H183915 8.799 10.930 8.479 0.1929 -0.1167 0.3448 9764TIP3 H283916 8.767 11.020 8.597 1.5946 -1.0483 1.4723 9765TIP3 OH283917 5.886 2.194 7.650 0.5904 -0.1340 0.1758 9765TIP3 H183918 5.793 2.218 7.651 1.1885 2.6750 -0.8808 9765TIP3 H283919 5.932 2.278 7.650 3.0831 -1.3614 -1.6398 9766TIP3 OH283920 8.906 7.170 10.735 -0.0630 0.1034 0.3708 9766TIP3 H183921 8.927 7.089 10.782 -0.1762 0.7403 1.5641 9766TIP3 H283922 8.821 7.153 10.695 1.0632 -1.2685 -1.5939 9767TIP3 OH283923 11.039 2.230 9.339 0.4345 -0.5193 0.3849 9767TIP3 H183924 10.962 2.282 9.316 1.1652 -0.2742 -1.7334 9767TIP3 H283925 11.112 2.292 9.336 1.0390 -1.2379 -0.0744 9768TIP3 OH283926 7.640 11.318 8.262 -0.4260 0.1830 -0.4885 9768TIP3 H183927 7.608 11.369 8.336 -2.0073 -1.9073 0.3641 9768TIP3 H283928 7.733 11.305 8.280 -0.5177 0.7945 0.4583 9769TIP3 OH283929 5.910 3.671 8.927 -0.0801 0.1137 0.0990 9769TIP3 H183930 5.977 3.608 8.901 -0.3978 -0.1566 -0.0722 9769TIP3 H283931 5.839 3.618 8.962 0.5886 0.4996 2.1520 9770TIP3 OH283932 2.124 8.970 12.528 0.3164 -0.4361 0.8397 9770TIP3 H183933 2.214 9.000 12.535 1.0551 -2.6796 2.0355 9770TIP3 H283934 2.077 9.017 12.598 1.0314 -0.7400 1.5337 9771TIP3 OH283935 1.012 10.818 8.994 0.0884 0.0266 -0.3537 9771TIP3 H183936 0.964 10.900 8.988 -0.2736 -0.2473 -1.9507 9771TIP3 H283937 0.959 10.756 8.942 1.7195 -0.4950 -1.4951 9772TIP3 OH283938 0.291 5.220 7.851 -0.2771 -0.1125 0.0773 9772TIP3 H183939 0.371 5.175 7.825 0.9701 1.5673 0.7752 9772TIP3 H283940 0.228 5.198 7.783 0.5223 -2.0906 -0.0933 9773TIP3 OH283941 7.072 0.461 14.057 0.1609 -0.1633 0.3749 9773TIP3 H183942 7.110 0.403 13.991 0.2890 -1.3486 1.4590 9773TIP3 H283943 6.986 0.485 14.021 -0.1103 -1.4392 0.1468 9774TIP3 OH283944 3.550 2.791 11.895 0.0081 0.1091 0.2342 9774TIP3 H183945 3.567 2.712 11.844 0.5134 -0.1530 0.8072 9774TIP3 H283946 3.590 2.862 11.843 -0.1406 -0.0515 -0.1042 9775TIP3 OH283947 5.536 2.347 7.041 0.2348 -0.5129 0.3231 9775TIP3 H183948 5.462 2.292 7.065 -0.0340 0.0931 0.8911 9775TIP3 H283949 5.591 2.349 7.119 2.1450 -2.9593 -0.8012 9776TIP3 OH283950 6.270 0.594 9.560 -0.5454 0.3559 0.0604 9776TIP3 H183951 6.264 0.599 9.656 1.4800 0.9805 0.1929 9776TIP3 H283952 6.253 0.502 9.540 -0.1752 0.0468 1.1007 9777TIP3 OH283953 1.907 2.607 7.715 0.2780 0.4230 0.0808 9777TIP3 H183954 1.989 2.613 7.666 -0.7788 0.3699 -1.7664 9777TIP3 H283955 1.935 2.586 7.805 2.2555 -0.0409 -0.5868 9778TIP3 OH283956 10.850 6.680 10.108 0.6105 0.7274 0.2298 9778TIP3 H183957 10.762 6.683 10.145 0.4015 -0.0704 -0.1797 9778TIP3 H283958 10.837 6.684 10.013 0.9528 -0.1086 0.1335 9779TIP3 OH283959 11.319 10.614 8.694 0.5234 -0.0248 -0.2001 9779TIP3 H183960 11.291 10.703 8.715 -0.9961 -0.6996 0.8818 9779TIP3 H283961 11.315 10.609 8.598 0.6055 1.0571 -0.2670 9780TIP3 OH283962 5.397 4.848 8.951 -0.4469 -0.4326 -0.3773 9780TIP3 H183963 5.372 4.820 9.039 -0.1576 1.5168 0.3929 9780TIP3 H283964 5.467 4.789 8.925 1.8321 0.9658 2.1463 9781TIP3 OH283965 1.284 4.608 14.280 -0.3455 -0.0700 -0.0476 9781TIP3 H183966 1.329 4.684 14.316 -1.0694 0.8005 -0.9078 9781TIP3 H283967 1.312 4.605 14.188 -1.2680 -0.0759 -0.3453 9782TIP3 OH283968 9.379 9.794 9.607 -0.1785 0.1682 -0.4092 9782TIP3 H183969 9.386 9.865 9.543 0.9191 -0.2614 -0.7987 9782TIP3 H283970 9.469 9.780 9.637 -0.5485 -0.2382 0.5786 9783TIP3 OH283971 10.302 0.391 10.975 0.0995 -0.4851 -0.2173 9783TIP3 H183972 10.364 0.346 11.033 -0.1687 -1.5955 -0.7721 9783TIP3 H283973 10.228 0.412 11.031 1.3626 1.8351 0.7294 9784TIP3 OH283974 9.924 1.745 13.824 0.8729 0.2564 0.0466 9784TIP3 H183975 9.928 1.688 13.900 1.1379 1.4344 0.9443 9784TIP3 H283976 9.996 1.807 13.837 -0.1835 1.5880 -0.2343 9785TIP3 OH283977 9.838 1.798 10.771 0.1523 -0.2349 -0.4296 9785TIP3 H183978 9.812 1.853 10.697 -4.1723 -0.9465 0.2862 9785TIP3 H283979 9.843 1.709 10.734 -1.5871 -0.5259 -0.0603 9786TIP3 OH283980 1.646 2.469 8.367 0.6308 -0.1379 -0.3403 9786TIP3 H183981 1.599 2.521 8.302 1.0370 -0.5861 -1.0034 9786TIP3 H283982 1.723 2.522 8.388 -0.0081 0.4804 0.5606 9787TIP3 OH283983 10.769 8.743 13.116 0.0585 0.0379 -0.7554 9787TIP3 H183984 10.777 8.838 13.127 2.9908 -0.0678 -1.1548 9787TIP3 H283985 10.725 8.713 13.195 -0.2648 1.6521 -0.2808 9788TIP3 OH283986 4.384 3.856 12.106 0.1218 0.4566 -0.6491 9788TIP3 H183987 4.313 3.889 12.052 -0.2773 0.1611 -0.3130 9788TIP3 H283988 4.463 3.893 12.067 -0.2222 0.8764 -0.9597 9789TIP3 OH283989 0.693 7.871 9.361 0.5226 -0.5389 0.3690 9789TIP3 H183990 0.660 7.804 9.422 -2.2108 0.9129 0.6509 9789TIP3 H283991 0.673 7.954 9.404 0.2295 0.4938 -1.6627 9790TIP3 OH283992 10.090 0.662 8.236 0.0637 0.2867 -0.6290 9790TIP3 H183993 10.050 0.592 8.288 -1.7371 1.6099 -0.1443 9790TIP3 H283994 10.147 0.709 8.297 -1.2082 1.1727 -0.0929 9791TIP3 OH283995 2.300 2.815 11.958 -0.5816 -0.0031 0.0643 9791TIP3 H183996 2.362 2.767 11.904 -1.5920 -0.5071 -0.6892 9791TIP3 H283997 2.254 2.873 11.896 -1.2323 -0.0343 0.5059 9792TIP3 OH283998 5.711 7.166 9.919 -0.1843 -0.1690 0.0618 9792TIP3 H183999 5.724 7.167 10.014 3.0330 -1.2488 -0.2409 9792TIP3 H284000 5.650 7.239 9.902 0.1593 0.8733 2.8094 9793TIP3 OH284001 0.398 5.886 9.995 -0.7319 -0.4909 -0.8642 9793TIP3 H184002 0.423 5.978 10.005 0.4882 -0.7297 -1.4123 9793TIP3 H284003 0.330 5.871 10.060 0.6314 0.2306 0.7945 9794TIP3 OH284004 5.426 6.365 8.162 0.0428 -0.0543 -0.1186 9794TIP3 H184005 5.333 6.385 8.151 -0.3612 -1.0399 1.2475 9794TIP3 H284006 5.431 6.270 8.151 0.3387 -0.4725 2.7547 9795TIP3 OH284007 5.951 4.335 11.637 0.5056 0.3446 -0.5176 9795TIP3 H184008 5.980 4.300 11.553 -0.8453 -0.6209 -0.6045 9795TIP3 H284009 5.857 4.350 11.626 0.1969 -0.3099 0.9765 9796TIP3 OH284010 3.106 7.060 15.322 0.0286 -0.0390 0.2995 9796TIP3 H184011 3.087 7.009 15.401 0.3537 -0.5959 0.0251 9796TIP3 H284012 3.044 7.025 15.257 -1.3499 1.5060 0.7189 9797TIP3 OH284013 9.178 0.403 11.521 0.1239 0.1170 -0.5491 9797TIP3 H184014 9.150 0.488 11.555 -2.5211 -1.0264 0.3909 9797TIP3 H284015 9.236 0.368 11.588 1.2233 1.1372 -0.9374 9798TIP3 OH284016 5.102 3.629 12.410 -0.3159 0.7590 -0.8072 9798TIP3 H184017 5.055 3.699 12.365 -2.2550 0.1331 0.0924 9798TIP3 H284018 5.037 3.592 12.470 1.3313 -0.2807 0.4295 9799TIP3 OH284019 7.075 6.962 10.500 -0.2082 -0.9369 -0.6150 9799TIP3 H184020 7.117 7.008 10.573 -1.9315 0.5615 -0.4823 9799TIP3 H284021 7.024 6.892 10.542 -0.7129 -0.4592 -0.4180 9800TIP3 OH284022 7.451 1.423 8.819 -0.1220 0.0317 -0.2042 9800TIP3 H184023 7.451 1.333 8.853 -0.1620 -0.7905 -2.2637 9800TIP3 H284024 7.363 1.435 8.784 -0.6166 1.4655 1.3883 9801TIP3 OH284025 3.541 8.278 10.075 0.0404 -0.5545 -0.6399 9801TIP3 H184026 3.625 8.307 10.040 1.8847 -2.4139 1.8064 9801TIP3 H284027 3.523 8.338 10.147 -0.7482 -0.1876 -1.1290 9802TIP3 OH284028 9.732 4.212 8.328 -0.2753 0.5522 -0.2903 9802TIP3 H184029 9.781 4.131 8.313 -1.2277 0.1189 -1.1248 9802TIP3 H284030 9.669 4.190 8.396 -2.5487 -0.3223 -2.5462 9803TIP3 OH284031 4.982 10.138 10.312 0.2324 0.1585 0.6907 9803TIP3 H184032 4.934 10.059 10.286 -0.7553 1.4211 -1.6547 9803TIP3 H284033 5.064 10.134 10.262 -1.0571 1.9124 -1.7652 9804TIP3 OH284034 10.812 1.801 10.740 0.5302 -0.6571 0.1399 9804TIP3 H184035 10.857 1.790 10.824 -0.6059 1.2994 1.0638 9804TIP3 H284036 10.737 1.857 10.760 0.7285 0.6310 -2.3591 9805TIP3 OH284037 1.408 6.812 9.970 0.1076 0.2658 -0.2916 9805TIP3 H184038 1.401 6.790 9.877 -0.0025 -0.1600 -0.1870 9805TIP3 H284039 1.412 6.727 10.015 1.9301 0.4407 -0.0323 9806TIP3 OH284040 4.345 3.783 9.424 0.0982 0.1548 0.5556 9806TIP3 H184041 4.422 3.737 9.457 -0.4812 -1.2614 0.0058 9806TIP3 H284042 4.275 3.759 9.484 -0.0861 0.8455 0.6281 9807TIP3 OH284043 3.342 9.628 9.934 0.0705 0.0505 -0.3327 9807TIP3 H184044 3.369 9.561 9.872 -0.2732 0.5496 -1.0359 9807TIP3 H284045 3.383 9.709 9.902 1.0797 0.0676 0.9016 9808TIP3 OH284046 8.403 0.447 7.442 0.1711 0.5940 -0.2720 9808TIP3 H184047 8.395 0.387 7.368 0.7749 1.8880 -1.4481 9808TIP3 H284048 8.497 0.460 7.453 0.1364 -0.2399 1.3258 9809TIP3 OH284049 11.094 3.285 13.546 0.4135 0.0635 -0.9786 9809TIP3 H184050 11.117 3.360 13.490 -0.0205 -0.2083 -1.5338 9809TIP3 H284051 11.175 3.235 13.553 0.1629 -0.6169 -2.4954 9810TIP3 OH284052 4.759 5.174 10.825 -0.6353 0.2066 -0.0630 9810TIP3 H184053 4.740 5.175 10.919 0.1395 -1.6611 0.1401 9810TIP3 H284054 4.752 5.266 10.799 0.1041 0.9050 2.0135 9811TIP3 OH284055 8.736 6.517 9.998 0.5364 0.0619 0.8623 9811TIP3 H184056 8.825 6.551 9.988 0.6771 -0.7936 -1.4225 9811TIP3 H284057 8.743 6.425 9.973 -0.7955 -0.2995 1.7581 9812TIP3 OH284058 8.787 8.984 7.716 -0.3577 0.0078 -0.0679 9812TIP3 H184059 8.706 8.942 7.743 -0.0082 -1.5922 -1.3495 9812TIP3 H284060 8.771 9.010 7.625 0.3619 0.2296 -0.1360 9813TIP3 OH284061 1.326 3.202 13.630 0.4893 0.0537 0.7964 9813TIP3 H184062 1.419 3.184 13.639 0.3628 -0.1436 1.8119 9813TIP3 H284063 1.318 3.297 13.638 0.5059 -0.0146 1.7088 9814TIP3 OH284064 10.027 7.592 14.273 -0.0490 0.1099 0.0151 9814TIP3 H184065 10.073 7.511 14.252 2.3082 1.1409 0.7767 9814TIP3 H284066 10.056 7.654 14.207 -0.8793 0.6400 0.1366 9815TIP3 OH284067 8.669 6.132 12.983 0.9176 0.1025 -0.0259 9815TIP3 H184068 8.612 6.209 12.988 -1.6355 -1.2423 -3.7961 9815TIP3 H284069 8.646 6.081 13.061 -2.7215 0.0009 -0.9884 9816TIP3 OH284070 8.244 9.764 11.639 -0.2076 -0.7239 0.0272 9816TIP3 H184071 8.258 9.720 11.556 0.5384 -1.5587 0.5856 9816TIP3 H284072 8.321 9.819 11.651 0.0987 -1.2499 0.5537 9817TIP3 OH284073 3.051 5.414 8.691 -0.0506 -0.1862 -0.2592 9817TIP3 H184074 3.095 5.365 8.760 1.2675 1.1617 -0.0969 9817TIP3 H284075 3.102 5.395 8.612 -1.0808 -1.0870 -0.7515 9818TIP3 OH284076 2.756 6.504 12.311 -0.0034 0.2005 0.0320 9818TIP3 H184077 2.716 6.551 12.238 -0.6705 -0.7966 -0.2646 9818TIP3 H284078 2.683 6.461 12.355 0.3198 1.1587 1.5894 9819TIP3 OH284079 0.155 3.602 11.220 0.5952 -0.0256 0.8949 9819TIP3 H184080 0.109 3.589 11.137 -0.6311 -0.7163 1.6573 9819TIP3 H284081 0.219 3.671 11.200 0.9215 -0.7613 -0.8275 9820TIP3 OH284082 1.273 3.037 12.287 0.1196 -0.7944 -0.5231 9820TIP3 H184083 1.286 2.960 12.342 -0.6095 -0.6005 -0.0625 9820TIP3 H284084 1.190 3.075 12.318 -0.9166 -1.3034 -2.5010 9821TIP3 OH284085 10.893 0.815 14.264 -0.3769 0.3284 -0.2043 9821TIP3 H184086 10.962 0.809 14.197 -0.2751 -0.7916 -0.0192 9821TIP3 H284087 10.812 0.821 14.213 -0.1163 2.9663 -0.4445 9822TIP3 OH284088 0.860 9.958 9.679 0.4199 -0.2510 -0.0081 9822TIP3 H184089 0.815 10.042 9.677 1.0873 0.0963 -0.9693 9822TIP3 H284090 0.790 9.894 9.692 -0.7151 0.0819 -3.5288 9823TIP3 OH284091 4.306 10.811 8.842 0.5255 0.7111 1.0249 9823TIP3 H184092 4.280 10.721 8.860 -0.0462 0.4509 -0.8705 9823TIP3 H284093 4.402 10.810 8.846 0.5303 -0.0243 0.8674 9824TIP3 OH284094 2.448 2.518 10.969 0.4650 0.1316 0.4456 9824TIP3 H184095 2.366 2.563 10.988 1.0514 0.8821 1.3411 9824TIP3 H284096 2.436 2.430 11.004 0.0515 0.2469 0.6008 9825TIP3 OH284097 4.645 1.104 11.819 -0.6192 0.0504 -0.4639 9825TIP3 H184098 4.578 1.171 11.812 -0.8111 0.2567 2.2680 9825TIP3 H284099 4.596 1.022 11.825 -0.4877 -0.0749 -0.9892 9826TIP3 OH284100 4.915 8.389 11.584 0.6657 -0.1899 -0.0874 9826TIP3 H184101 4.980 8.331 11.544 1.6628 0.6653 0.2660 9826TIP3 H284102 4.839 8.383 11.525 1.9513 0.7431 -1.9581 9827TIP3 OH284103 8.213 6.898 12.362 -0.0140 0.5926 0.3294 9827TIP3 H184104 8.250 6.849 12.288 -0.1304 -0.2877 0.8422 9827TIP3 H284105 8.269 6.974 12.370 1.3546 -0.4297 0.7268 9828TIP3 OH284106 9.282 2.777 14.934 -0.0443 0.5472 0.2637 9828TIP3 H184107 9.356 2.836 14.947 -0.1771 0.6452 0.5660 9828TIP3 H284108 9.322 2.690 14.929 0.1368 0.6430 -0.0333 9829TIP3 OH284109 0.426 6.658 11.215 -0.1143 0.2599 0.0290 9829TIP3 H184110 0.478 6.730 11.251 0.3894 -0.0882 0.0013 9829TIP3 H284111 0.335 6.686 11.227 -0.0900 -0.5962 3.2200 9830TIP3 OH284112 8.682 7.067 10.619 0.4981 0.2944 -0.3479 9830TIP3 H184113 8.635 6.988 10.646 -0.5114 1.0861 0.2972 9830TIP3 H284114 8.617 7.137 10.625 1.4699 1.2435 -0.5307 9831TIP3 OH284115 10.077 7.645 13.890 -0.7218 -0.0329 -1.0535 9831TIP3 H184116 10.103 7.688 13.809 -1.1780 0.0796 -1.1400 9831TIP3 H284117 10.069 7.716 13.953 -2.2901 0.1345 -1.4004 9832TIP3 OH284118 8.461 2.298 14.204 -0.0528 -0.1468 0.3436 9832TIP3 H184119 8.535 2.254 14.245 0.0192 0.9515 1.4619 9832TIP3 H284120 8.413 2.228 14.160 1.4060 -0.9407 -0.0518 9833TIP3 OH284121 3.570 0.828 9.443 0.4142 -0.4243 0.1758 9833TIP3 H184122 3.543 0.807 9.532 -1.1457 -0.6091 -0.3045 9833TIP3 H284123 3.524 0.910 9.423 0.7231 -0.3992 -0.4604 9834TIP3 OH284124 0.613 5.763 11.742 -0.3678 0.4684 0.3284 9834TIP3 H184125 0.519 5.772 11.758 0.0631 2.5326 2.3038 9834TIP3 H284126 0.621 5.753 11.647 -2.4903 2.7154 -0.1942 9835TIP3 OH284127 0.775 8.972 8.960 0.4635 -0.1310 -0.1135 9835TIP3 H184128 0.777 8.878 8.982 3.0047 -0.4651 -1.4541 9835TIP3 H284129 0.866 9.000 8.967 -0.1011 2.0182 -0.7471 9836TIP3 OH284130 4.207 0.676 13.485 0.0421 0.6874 -0.1035 9836TIP3 H184131 4.261 0.750 13.514 -0.6230 0.5788 1.5292 9836TIP3 H284132 4.118 0.700 13.510 -0.4382 0.0962 -1.1760 9837TIP3 OH284133 2.389 4.646 14.538 -0.1573 -0.4980 -0.0840 9837TIP3 H184134 2.296 4.638 14.557 -0.1108 0.1322 0.4483 9837TIP3 H284135 2.431 4.588 14.602 -0.1245 0.0707 0.4215 9838TIP3 OH284136 4.984 3.261 14.000 -0.0906 0.0295 0.0880 9838TIP3 H184137 5.075 3.238 14.022 0.7038 2.3047 -0.5319 9838TIP3 H284138 4.973 3.349 14.035 -1.3428 0.6465 -1.7318 9839TIP3 OH284139 10.347 10.896 10.392 0.0855 -0.3123 0.1019 9839TIP3 H184140 10.291 10.856 10.459 -1.9141 1.1358 -0.5896 9839TIP3 H284141 10.358 10.828 10.326 0.4166 -1.1055 0.9473 9840TIP3 OH284142 7.727 5.421 13.838 -0.2779 -0.0031 -0.6245 9840TIP3 H184143 7.709 5.442 13.747 -1.4064 1.3962 -0.1297 9840TIP3 H284144 7.666 5.475 13.887 1.7452 0.8996 1.0535 9841TIP3 OH284145 9.349 2.352 11.831 0.2398 -0.2157 0.4561 9841TIP3 H184146 9.435 2.315 11.851 1.1095 1.7142 0.5025 9841TIP3 H284147 9.367 2.442 11.803 -1.8115 0.4042 0.9261 9842TIP3 OH284148 4.235 7.005 11.914 -0.8530 -0.0689 0.2997 9842TIP3 H184149 4.313 6.954 11.937 -1.8331 -1.2791 1.0445 9842TIP3 H284150 4.199 6.959 11.838 -1.6270 -0.3894 0.8496 9843TIP3 OH284151 3.729 2.861 9.491 0.2034 -0.4129 0.5939 9843TIP3 H184152 3.718 2.932 9.554 2.0307 0.3737 0.0871 9843TIP3 H284153 3.784 2.797 9.536 0.0387 -0.6745 0.4257 9844TIP3 OH284154 8.102 2.498 12.455 0.2285 0.6379 -0.2746 9844TIP3 H184155 8.099 2.585 12.495 -1.0604 0.2323 0.5956 9844TIP3 H284156 8.012 2.465 12.464 0.0133 0.2650 -2.9892 9845TIP3 OH284157 6.692 8.275 12.101 -0.3931 -0.3394 -0.3367 9845TIP3 H184158 6.742 8.225 12.165 0.0139 -0.5074 -0.7784 9845TIP3 H284159 6.750 8.347 12.076 -1.0588 0.5034 0.4660 9846TIP3 OH284160 10.671 3.535 12.696 -0.8700 0.4819 -0.5256 9846TIP3 H184161 10.622 3.581 12.764 -0.8205 0.4016 -0.4359 9846TIP3 H284162 10.700 3.453 12.737 -0.0810 0.8311 -0.3665 9847TIP3 OH284163 9.381 5.477 10.604 -0.4667 -0.2716 -0.1198 9847TIP3 H184164 9.449 5.410 10.599 -2.2042 -2.1285 -0.3745 9847TIP3 H284165 9.385 5.509 10.694 0.5749 -0.5070 -0.0702 9848TIP3 OH284166 5.077 1.058 12.634 -0.1380 -0.3154 -0.1082 9848TIP3 H184167 5.100 0.967 12.616 -0.4284 -0.8344 1.8993 9848TIP3 H284168 5.156 1.107 12.610 -0.4905 -0.8734 -2.6285 9849TIP3 OH284169 8.418 2.906 11.691 0.3390 0.4362 -0.5256 9849TIP3 H184170 8.414 2.827 11.746 0.4390 0.8502 0.0902 9849TIP3 H284171 8.471 2.880 11.615 -0.0785 -0.2418 -0.5913 9850TIP3 OH284172 10.594 1.845 12.503 -0.3306 -0.0893 0.0187 9850TIP3 H184173 10.654 1.771 12.505 -0.7162 -0.4355 -0.9273 9850TIP3 H284174 10.576 1.860 12.410 -0.1645 1.2691 0.1829 9851TIP3 OH284175 8.275 3.617 9.493 0.4323 -0.1165 0.8544 9851TIP3 H184176 8.345 3.556 9.473 -1.1970 -2.0153 0.6677 9851TIP3 H284177 8.202 3.589 9.439 -0.9749 0.8182 2.1852 9852TIP3 OH284178 5.284 5.251 10.262 -0.1946 -0.6687 -0.3094 9852TIP3 H184179 5.354 5.199 10.223 1.6275 -0.4150 2.3186 9852TIP3 H284180 5.281 5.221 10.353 -0.0271 2.7731 0.9627 9853TIP3 OH284181 1.031 7.144 14.544 -0.1015 -0.8617 -0.0936 9853TIP3 H184182 1.079 7.222 14.516 -0.3676 -1.0219 -1.0330 9853TIP3 H284183 1.063 7.126 14.632 -1.7076 1.6841 1.1552 9854TIP3 OH284184 10.817 8.235 9.544 0.6861 0.3851 -0.2535 9854TIP3 H184185 10.776 8.159 9.584 0.6791 0.4756 -0.0872 9854TIP3 H284186 10.856 8.202 9.463 -0.3805 0.4468 -0.8120 9855TIP3 OH284187 9.301 8.031 21.187 0.9784 -0.1962 0.0077 9855TIP3 H184188 9.305 7.940 21.157 -2.5928 -0.1200 -1.1394 9855TIP3 H284189 9.299 8.083 21.107 0.8318 0.7341 0.6016 9856TIP3 OH284190 3.444 3.556 12.656 0.1954 0.3535 -0.0460 9856TIP3 H184191 3.380 3.618 12.689 -1.6720 -0.8187 -1.2418 9856TIP3 H284192 3.510 3.610 12.612 -0.7030 1.5460 0.0266 9857TIP3 OH284193 7.614 9.305 14.136 0.1080 0.1269 0.1137 9857TIP3 H184194 7.675 9.247 14.181 -0.7547 0.5999 1.9595 9857TIP3 H284195 7.644 9.393 14.157 -0.6421 0.3599 0.2222 9858TIP3 OH284196 5.655 3.669 11.666 -0.1889 -0.2745 -0.1689 9858TIP3 H184197 5.741 3.630 11.652 0.3798 0.5044 0.9478 9858TIP3 H284198 5.655 3.694 11.759 -1.0871 0.9470 -0.4669 9859TIP3 OH284199 4.810 10.516 13.310 -0.1352 -0.2700 0.1262 9859TIP3 H184200 4.766 10.562 13.238 0.7831 0.1884 -0.1732 9859TIP3 H284201 4.745 10.511 13.379 -0.8684 -0.2250 -0.5407 9860TIP3 OH284202 4.444 2.651 9.494 0.4867 0.5570 0.9228 9860TIP3 H184203 4.362 2.695 9.518 0.2458 -0.6203 2.4236 9860TIP3 H284204 4.468 2.689 9.410 -1.6203 0.9136 0.4226 9861TIP3 OH284205 11.134 8.585 18.646 0.1531 0.2549 0.5070 9861TIP3 H184206 11.158 8.528 18.572 0.4187 0.2790 0.5747 9861TIP3 H284207 11.207 8.577 18.707 -0.4868 -0.5130 1.2078 9862TIP3 OH284208 6.569 3.706 14.014 0.0719 -0.3717 0.1265 9862TIP3 H184209 6.589 3.657 14.094 -0.1003 -1.4498 -0.4859 9862TIP3 H284210 6.649 3.701 13.962 -0.1862 -0.6058 -0.2490 9863TIP3 OH284211 1.747 2.248 14.489 -0.3376 0.3038 -0.2610 9863TIP3 H184212 1.737 2.289 14.403 -0.4474 2.1030 0.5544 9863TIP3 H284213 1.764 2.156 14.471 -0.6664 0.5938 -2.1908 9864TIP3 OH284214 4.566 7.904 8.681 0.0475 0.3605 -0.3364 9864TIP3 H184215 4.643 7.933 8.730 -0.7665 1.1860 0.4832 9864TIP3 H284216 4.518 7.848 8.743 0.4308 -0.9200 -1.1455 9865TIP3 OH284217 8.694 9.320 12.753 -0.0608 -0.2036 -0.1167 9865TIP3 H184218 8.775 9.269 12.747 -0.5813 -1.1363 0.5352 9865TIP3 H284219 8.659 9.320 12.664 -0.5923 -1.9121 0.0598 9866TIP3 OH284220 0.026 6.725 7.641 0.2989 -0.0298 -0.1590 9866TIP3 H184221 0.112 6.736 7.601 0.0689 1.1426 -0.3901 9866TIP3 H284222 -0.034 6.716 7.567 0.0680 0.5031 -0.0426 9867TIP3 OH284223 3.457 2.914 14.257 -0.2474 0.9172 -0.0488 9867TIP3 H184224 3.430 2.999 14.223 2.6907 1.7562 -0.6017 9867TIP3 H284225 3.500 2.934 14.341 -1.4928 -0.3363 0.9479 9868TIP3 OH284226 10.995 4.783 14.278 0.2384 0.3430 -0.7750 9868TIP3 H184227 11.088 4.760 14.284 0.5598 1.4243 -1.3629 9868TIP3 H284228 10.965 4.787 14.369 1.0004 0.8258 -0.5357 9869TIP3 OH284229 0.999 5.205 14.547 -0.1303 0.4820 0.5098 9869TIP3 H184230 1.076 5.149 14.555 -0.4055 -0.2982 -1.7724 9869TIP3 H284231 1.035 5.293 14.531 0.3098 0.0637 -0.8880 9870TIP3 OH284232 7.505 1.019 13.113 0.4095 0.2756 -0.2396 9870TIP3 H184233 7.549 0.940 13.083 0.2191 -0.1439 0.5455 9870TIP3 H284234 7.422 1.020 13.065 0.6990 0.3615 -0.7449 9871TIP3 OH284235 0.207 1.753 20.952 0.3490 0.2254 -0.1376 9871TIP3 H184236 0.183 1.672 20.996 0.0589 -0.7180 -1.9433 9871TIP3 H284237 0.124 1.787 20.918 0.7416 0.1496 -1.1907 9872TIP3 OH284238 3.181 7.890 8.492 0.1883 -0.1037 0.0270 9872TIP3 H184239 3.154 7.982 8.501 -1.1721 -0.4906 0.1608 9872TIP3 H284240 3.157 7.849 8.575 0.0357 -0.7527 -0.3275 9873TIP3 OH284241 4.246 3.730 10.589 -0.2823 1.2717 -0.2433 9873TIP3 H184242 4.178 3.676 10.549 -0.1626 0.1294 1.0319 9873TIP3 H284243 4.325 3.675 10.587 -0.4540 0.8156 2.2222 9874TIP3 OH284244 5.065 4.916 10.124 0.1166 0.3713 0.1191 9874TIP3 H184245 5.149 4.906 10.080 -0.2460 -2.5965 -0.0670 9874TIP3 H284246 5.009 4.958 10.058 0.5038 -0.9161 -1.0839 9875TIP3 OH284247 4.002 1.258 14.416 -0.1406 0.2233 0.3031 9875TIP3 H184248 4.010 1.261 14.511 3.0628 0.4219 0.1277 9875TIP3 H284249 4.066 1.192 14.388 -1.1278 0.0333 -1.7406 9876TIP3 OH284250 11.336 7.066 11.091 -0.5111 0.2394 0.1631 9876TIP3 H184251 11.362 7.118 11.167 0.9533 -1.0801 0.6161 9876TIP3 H284252 11.270 7.006 11.124 -0.7493 0.4725 0.1113 9877TIP3 OH284253 0.285 9.784 9.154 0.0212 -0.5055 -0.0293 9877TIP3 H184254 0.237 9.756 9.076 0.4945 -0.8783 -0.1923 9877TIP3 H284255 0.375 9.753 9.139 0.6762 1.3845 -0.3778 9878TIP3 OH284256 10.734 5.784 13.720 0.0819 1.2269 -0.0747 9878TIP3 H184257 10.689 5.765 13.802 -3.3287 0.1955 -1.9950 9878TIP3 H284258 10.751 5.878 13.724 -2.4713 1.7278 0.7749 9879TIP3 OH284259 1.584 6.899 10.542 -0.1655 -0.5087 -0.1673 9879TIP3 H184260 1.576 6.919 10.449 -1.2402 3.7541 0.6478 9879TIP3 H284261 1.507 6.844 10.561 0.6037 -2.2943 -1.8520 9880TIP3 OH284262 7.415 3.318 9.789 0.5360 -0.6597 0.1062 9880TIP3 H184263 7.446 3.274 9.868 -1.7499 0.4161 1.7248 9880TIP3 H284264 7.495 3.344 9.743 1.9712 -1.1112 2.2048 9881TIP3 OH284265 9.067 10.357 14.487 -0.0155 0.1832 0.6342 9881TIP3 H184266 9.089 10.450 14.484 0.4704 0.1350 1.9030 9881TIP3 H284267 9.061 10.337 14.581 -2.6880 -0.4728 0.4229 9882TIP3 OH284268 5.051 1.038 7.451 0.3733 -0.1627 -0.1528 9882TIP3 H184269 4.988 0.975 7.485 -1.3671 1.7429 0.3565 9882TIP3 H284270 5.010 1.072 7.371 1.9889 -0.7449 -1.2833 9883TIP3 OH284271 10.879 10.210 10.964 -0.0984 0.4409 0.9476 9883TIP3 H184272 10.945 10.279 10.961 0.2763 0.2189 2.8372 9883TIP3 H284273 10.831 10.226 11.045 0.4685 -1.8786 1.8223 9884TIP3 OH284274 1.939 3.939 11.236 0.3278 0.0554 -0.2093 9884TIP3 H184275 1.930 3.874 11.166 1.3311 -0.9721 0.5857 9884TIP3 H284276 2.024 3.920 11.276 0.7901 2.0802 -0.1578 9885TIP3 OH284277 10.087 1.012 8.220 -0.3601 -0.2031 -0.3093 9885TIP3 H184278 10.097 0.946 8.289 0.1336 -0.3040 -0.4683 9885TIP3 H284279 10.090 1.095 8.267 1.4042 -0.2118 -0.3146 9886TIP3 OH284280 4.191 9.376 8.418 -0.3993 0.4407 -0.4084 9886TIP3 H184281 4.248 9.440 8.460 0.5156 0.1077 -1.1069 9886TIP3 H284282 4.109 9.422 8.403 0.0909 1.2939 -0.4790 9887TIP3 OH284283 9.014 1.203 8.137 -0.6102 -0.3330 0.6494 9887TIP3 H184284 9.034 1.177 8.047 -0.4115 0.0472 0.5801 9887TIP3 H284285 9.070 1.278 8.153 -1.1746 0.0545 0.8442 9888TIP3 OH284286 9.018 3.468 10.545 -0.6860 -0.6093 -0.6663 9888TIP3 H184287 9.094 3.411 10.537 0.3536 0.7031 -0.4311 9888TIP3 H284288 9.011 3.485 10.639 -0.5456 0.2280 -0.8045 9889TIP3 OH284289 5.741 7.500 7.410 -0.3769 0.3379 -0.0076 9889TIP3 H184290 5.736 7.542 7.495 2.9369 1.0258 -0.0270 9889TIP3 H284291 5.737 7.406 7.430 0.0110 0.4991 0.8648 9890TIP3 OH284292 10.066 3.500 11.123 0.0550 -0.4716 -0.2251 9890TIP3 H184293 10.017 3.457 11.193 2.2183 0.0539 1.7120 9890TIP3 H284294 10.045 3.593 11.132 -0.1415 -0.4636 -0.7108 9891TIP3 OH284295 1.839 11.538 8.444 -0.4180 -0.8046 0.0925 9891TIP3 H184296 1.821 11.607 8.508 -1.9880 0.0563 -1.1846 9891TIP3 H284297 1.885 11.470 8.493 -0.2833 0.4424 1.7757 9892TIP3 OH284298 1.310 9.083 10.940 0.3616 -0.2263 0.5561 9892TIP3 H184299 1.237 9.144 10.931 -0.0155 -0.6297 0.8006 9892TIP3 H284300 1.369 9.105 10.868 0.3878 0.6282 0.8286 9893TIP3 OH284301 1.742 5.990 13.729 -0.3418 0.1225 0.4073 9893TIP3 H184302 1.755 6.037 13.647 -1.4091 0.1158 0.2187 9893TIP3 H284303 1.788 5.907 13.717 -0.4702 0.1310 -0.1850 9894TIP3 OH284304 1.380 0.085 10.197 0.0233 0.1696 -0.1285 9894TIP3 H184305 1.334 0.161 10.231 -1.5142 -0.1709 -1.3609 9894TIP3 H284306 1.455 0.121 10.150 -0.2795 0.8785 -0.0662 9895TIP3 OH284307 11.355 9.049 12.749 -0.7395 0.2577 -0.3789 9895TIP3 H184308 11.426 9.005 12.702 -0.2859 -0.1677 0.6790 9895TIP3 H284309 11.304 9.091 12.680 -0.2013 -0.5036 -1.2697 9896TIP3 OH284310 9.309 2.957 11.991 0.5011 0.0197 0.2443 9896TIP3 H184311 9.222 2.986 11.964 1.2167 1.9340 -0.1860 9896TIP3 H284312 9.369 3.006 11.934 1.8813 -0.7645 0.9712 9897TIP3 OH284313 1.960 6.252 14.277 0.5964 0.0741 -0.3821 9897TIP3 H184314 1.898 6.299 14.222 0.5237 0.4620 0.0259 9897TIP3 H284315 2.010 6.320 14.321 0.2547 -0.2112 0.4812 9898TIP3 OH284316 10.358 4.753 14.373 -0.2612 0.0368 0.0174 9898TIP3 H184317 10.387 4.707 14.295 -1.0508 0.5970 -0.6217 9898TIP3 H284318 10.411 4.833 14.375 0.2196 -0.2839 0.4311 9899TIP3 OH284319 3.954 6.762 11.217 0.3431 -0.0971 -0.1123 9899TIP3 H184320 4.008 6.736 11.291 1.9984 -1.9167 -1.8270 9899TIP3 H284321 3.998 6.724 11.141 -1.5741 1.1973 -1.9832 9900TIP3 OH284322 8.958 3.943 8.252 0.1051 -0.3360 -0.1612 9900TIP3 H184323 9.036 3.916 8.299 -0.5622 -1.6931 0.1987 9900TIP3 H284324 8.953 4.038 8.266 2.0347 -0.1104 -0.7611 9901TIP3 OH284325 1.309 3.092 9.336 0.2904 0.1000 -0.4892 9901TIP3 H184326 1.290 3.120 9.246 -1.0776 0.3195 -0.1475 9901TIP3 H284327 1.364 3.162 9.371 0.9294 -0.0429 -1.1817 9902TIP3 OH284328 7.611 9.987 12.108 -0.4648 -0.2052 -0.3819 9902TIP3 H184329 7.685 10.013 12.051 -1.1241 0.4461 -0.9717 9902TIP3 H284330 7.644 9.999 12.197 -0.0918 0.8213 -0.6417 9903TIP3 OH284331 6.846 4.048 9.067 0.1703 -0.3406 -0.4687 9903TIP3 H184332 6.920 4.000 9.105 1.2022 1.1269 -0.5501 9903TIP3 H284333 6.882 4.093 8.991 -1.1709 -0.7652 -1.3955 9904TIP3 OH284334 5.425 0.651 10.969 0.3316 -0.3260 -0.2674 9904TIP3 H184335 5.365 0.576 10.966 -0.9393 0.6712 -0.9815 9904TIP3 H284336 5.488 0.635 10.899 -0.9147 0.0124 -1.5256 9905TIP3 OH284337 10.008 10.833 9.495 0.0040 0.3215 0.3851 9905TIP3 H184338 10.032 10.872 9.580 0.8645 -0.0790 0.3392 9905TIP3 H284339 10.091 10.802 9.459 -0.5873 -1.0030 0.1334 9906TIP3 OH284340 9.594 6.514 8.477 0.0367 0.1432 -0.1406 9906TIP3 H184341 9.535 6.574 8.521 0.1861 -0.2230 0.5675 9906TIP3 H284342 9.672 6.566 8.457 0.0113 0.2830 0.1232 9907TIP3 OH284343 5.593 0.255 9.626 -0.0839 -0.4290 0.5121 9907TIP3 H184344 5.633 0.282 9.544 -0.2966 0.1171 0.5839 9907TIP3 H284345 5.659 0.201 9.669 0.9602 1.2322 1.0682 9908TIP3 OH284346 4.156 6.588 8.180 -0.2550 -0.5447 0.1903 9908TIP3 H184347 4.115 6.651 8.120 0.5300 -1.7724 -1.7145 9908TIP3 H284348 4.180 6.641 8.257 1.1003 1.7154 -1.6428 9909TIP3 OH284349 11.335 1.420 8.017 -0.2997 0.0680 0.0872 9909TIP3 H184350 11.331 1.373 7.934 -1.0389 -0.5822 0.4726 9909TIP3 H284351 11.292 1.362 8.079 0.5365 0.4058 1.0009 9910TIP3 OH284352 4.761 8.230 8.666 0.1380 -0.3348 -0.6480 9910TIP3 H184353 4.822 8.285 8.714 1.4380 -1.2362 -1.2223 9910TIP3 H284354 4.686 8.221 8.725 0.4812 0.8983 0.0117 9911TIP3 OH284355 7.397 8.745 9.183 0.0013 0.3714 0.1461 9911TIP3 H184356 7.326 8.761 9.121 0.4231 -0.5557 -0.6086 9911TIP3 H284357 7.414 8.651 9.176 -0.1658 0.1769 1.9389 9912TIP3 OH284358 4.432 1.766 9.056 -0.3369 -0.3326 -0.1686 9912TIP3 H184359 4.390 1.739 9.139 1.0351 -1.9627 0.0483 9912TIP3 H284360 4.476 1.848 9.077 -0.0860 -0.6776 0.6998 9913TIP3 OH284361 6.339 4.906 11.166 -0.4972 0.0490 -0.5202 9913TIP3 H184362 6.263 4.946 11.209 1.0678 0.5475 1.9772 9913TIP3 H284363 6.348 4.820 11.208 -0.0075 -0.2364 -1.1924 9914TIP3 OH284364 8.187 2.471 7.593 -0.2032 0.2295 0.3077 9914TIP3 H184365 8.165 2.509 7.507 1.3407 -2.5744 -1.4560 9914TIP3 H284366 8.274 2.505 7.613 -0.7174 1.1840 1.0070 9915TIP3 OH284367 0.721 1.897 7.167 -0.0819 0.0379 0.0128 9915TIP3 H184368 0.815 1.881 7.175 0.0949 0.2310 -1.4046 9915TIP3 H284369 0.712 1.991 7.180 0.0356 0.1491 -0.6775 9916TIP3 OH284370 9.362 7.977 11.617 -0.2406 0.0883 0.2452 9916TIP3 H184371 9.295 8.044 11.605 -2.1484 -1.5109 1.3555 9916TIP3 H284372 9.330 7.924 11.690 2.1142 -0.9335 0.6127 9917TIP3 OH284373 1.771 8.882 11.193 0.0881 -0.6491 0.0423 9917TIP3 H184374 1.836 8.899 11.261 -0.2551 1.8302 -0.1555 9917TIP3 H284375 1.819 8.838 11.124 1.4855 0.7506 0.0801 9918TIP3 OH284376 7.063 3.199 11.421 -0.3030 0.0566 0.9118 9918TIP3 H184377 7.095 3.153 11.344 -1.3879 -1.6269 1.4159 9918TIP3 H284378 7.013 3.273 11.386 -0.8205 -0.7094 -0.0170 9919TIP3 OH284379 10.249 2.067 9.487 -0.3752 0.6362 0.3669 9919TIP3 H184380 10.161 2.062 9.523 -0.5316 0.8611 0.0130 9919TIP3 H284381 10.302 2.105 9.558 -0.7248 1.2920 0.2772 9920TIP3 OH284382 10.930 5.291 12.757 0.0464 1.1150 0.5443 9920TIP3 H184383 10.959 5.283 12.848 0.3536 0.2266 0.3786 9920TIP3 H284384 11.005 5.329 12.711 -0.4613 2.5360 0.8289 9921TIP3 OH284385 4.193 11.380 10.684 -0.0012 -0.4367 -0.1768 9921TIP3 H184386 4.216 11.461 10.638 -2.5152 0.1254 -0.5559 9921TIP3 H284387 4.220 11.396 10.774 1.4287 -0.0203 -0.6545 9922TIP3 OH284388 1.026 7.143 8.674 -0.0665 -0.1239 -0.0111 9922TIP3 H184389 1.012 7.069 8.734 1.1980 0.8138 1.5325 9922TIP3 H284390 1.102 7.117 8.622 -0.8738 -0.7410 -0.9061 9923TIP3 OH284391 2.041 1.382 14.382 0.3831 0.0448 -0.2374 9923TIP3 H184392 2.037 1.343 14.294 0.3332 1.7385 -1.0306 9923TIP3 H284393 1.975 1.451 14.380 0.6065 0.3127 1.0352 9924TIP3 OH284394 2.219 3.465 9.635 0.5015 -0.2517 0.8123 9924TIP3 H184395 2.136 3.463 9.587 1.1075 -0.0944 -0.2974 9924TIP3 H284396 2.212 3.393 9.698 -0.2027 -0.6974 0.2466 9925TIP3 OH284397 4.226 3.362 11.991 0.0874 -0.3654 0.2348 9925TIP3 H184398 4.279 3.325 11.921 -2.6660 -0.1774 -2.1130 9925TIP3 H284399 4.258 3.451 12.001 0.4056 -0.3410 -0.9004 9926TIP3 OH284400 10.981 4.949 12.895 -0.7130 -0.1194 -0.2640 9926TIP3 H184401 10.904 4.995 12.862 1.0233 1.3487 -2.6273 9926TIP3 H284402 11.010 5.001 12.970 -1.6655 -0.3930 0.3172 9927TIP3 OH284403 5.649 5.617 12.815 -0.1464 0.4792 -0.4021 9927TIP3 H184404 5.635 5.565 12.894 -1.4457 0.7097 -0.4608 9927TIP3 H284405 5.650 5.553 12.744 0.7012 0.3030 -0.2367 9928TIP3 OH284406 9.928 7.349 13.588 0.6915 -0.6252 -0.4356 9928TIP3 H184407 9.875 7.428 13.603 -1.3987 -2.3811 2.3938 9928TIP3 H284408 9.904 7.321 13.500 -1.2338 0.0461 -0.1809 9929TIP3 OH284409 4.946 10.894 11.594 0.5666 -0.5984 0.1022 9929TIP3 H184410 4.965 10.908 11.687 -0.5991 2.8273 -0.0499 9929TIP3 H284411 5.030 10.910 11.550 0.3587 1.5352 0.3699 9930TIP3 OH284412 4.164 7.686 14.233 0.2892 -0.3378 -0.5344 9930TIP3 H184413 4.173 7.671 14.139 0.7474 0.2043 -0.5825 9930TIP3 H284414 4.102 7.758 14.239 1.1370 0.4050 -0.4783 9931TIP3 OH284415 4.452 9.961 9.148 -0.2291 0.3651 0.0828 9931TIP3 H184416 4.411 10.027 9.092 -0.8312 1.1922 1.4536 9931TIP3 H284417 4.518 9.919 9.092 -0.9923 0.9709 -1.3073 9932TIP3 OH284418 1.651 9.428 12.747 -0.3132 0.8413 -0.0840 9932TIP3 H184419 1.684 9.344 12.715 -0.0413 0.9304 -0.0385 9932TIP3 H284420 1.584 9.404 12.811 -1.5913 0.6521 -1.4248 9933TIP3 OH284421 7.812 4.240 13.754 0.5519 0.4425 0.1038 9933TIP3 H184422 7.794 4.165 13.697 0.1813 1.0333 -0.5533 9933TIP3 H284423 7.726 4.268 13.785 0.5490 1.5199 -0.8293 9934TIP3 OH284424 3.275 9.433 13.606 0.5026 -0.2033 0.0528 9934TIP3 H184425 3.201 9.455 13.549 0.6582 -0.8740 -0.4194 9934TIP3 H284426 3.344 9.492 13.580 0.0789 0.5683 0.6350 9935TIP3 OH284427 1.127 10.174 11.070 0.1744 -0.2163 -0.7662 9935TIP3 H184428 1.096 10.262 11.090 0.7005 -0.0857 -0.5103 9935TIP3 H284429 1.221 10.177 11.089 0.1912 -0.8343 -0.7392 9936TIP3 OH284430 1.927 3.037 12.982 -0.1454 -0.1864 0.3267 9936TIP3 H184431 1.898 3.115 12.935 0.7442 0.0851 0.2122 9936TIP3 H284432 1.916 2.966 12.919 -1.2250 -0.2010 0.5262 9937TIP3 OH284433 1.437 9.418 11.452 0.0646 -0.3575 0.3045 9937TIP3 H184434 1.490 9.497 11.440 1.3448 -1.0511 1.1678 9937TIP3 H284435 1.425 9.411 11.547 -1.1542 -0.5171 0.1585 9938TIP3 OH284436 3.113 0.471 12.361 -0.2085 -0.0920 0.2884 9938TIP3 H184437 3.051 0.501 12.294 0.5132 0.5076 -0.1225 9938TIP3 H284438 3.120 0.545 12.421 -1.0039 -0.6972 1.1643 9939TIP3 OH284439 2.583 0.246 9.243 0.2839 -0.2074 0.0981 9939TIP3 H184440 2.630 0.298 9.177 0.1164 -0.5853 -0.3262 9939TIP3 H284441 2.536 0.180 9.192 0.0001 -0.3881 0.5877 9940TIP3 OH284442 11.098 6.853 11.828 0.3349 -0.4716 -0.5080 9940TIP3 H184443 11.149 6.934 11.825 -0.6486 0.1691 -2.6002 9940TIP3 H284444 11.162 6.783 11.815 1.0742 0.0327 0.3198 9941TIP3 OH284445 2.905 1.520 11.541 -0.3388 -0.3814 -0.1249 9941TIP3 H184446 2.883 1.480 11.456 1.2964 -0.9835 -0.2930 9941TIP3 H284447 3.000 1.511 11.548 -0.1782 1.5923 0.8244 9942TIP3 OH284448 4.839 8.652 13.410 1.0375 -0.8491 -0.1914 9942TIP3 H184449 4.924 8.675 13.448 0.6593 0.6456 -0.1860 9942TIP3 H284450 4.795 8.601 13.477 0.7357 0.9906 1.0754 9943TIP3 OH284451 6.582 5.962 13.250 -0.2051 0.4387 -0.6585 9943TIP3 H184452 6.525 5.887 13.237 -0.4286 0.4921 -0.0397 9943TIP3 H284453 6.543 6.009 13.324 1.6170 -0.5227 1.0070 9944TIP3 OH284454 8.681 0.500 7.548 0.0076 0.4144 0.1237 9944TIP3 H184455 8.686 0.595 7.544 3.0696 0.3066 -1.2603 9944TIP3 H284456 8.767 0.470 7.518 -1.9845 -2.8455 -3.0828 9945TIP3 OH284457 1.019 3.512 10.361 -0.0049 -0.0608 -0.1013 9945TIP3 H184458 0.936 3.535 10.319 0.6904 -0.5691 -1.8819 9945TIP3 H284459 1.079 3.582 10.333 0.4805 -0.4056 0.0696 9946TIP3 OH284460 3.780 4.492 11.559 0.5996 -0.1109 0.1584 9946TIP3 H184461 3.847 4.432 11.592 -1.7432 -2.4772 0.9368 9946TIP3 H284462 3.731 4.441 11.495 -1.6439 0.8355 1.0029 9947TIP3 OH284463 5.354 2.394 13.443 0.5618 -0.7279 0.0195 9947TIP3 H184464 5.439 2.434 13.461 -0.6662 0.8915 2.9404 9947TIP3 H284465 5.351 2.316 13.500 0.4618 -1.3723 -0.8435 9948TIP3 OH284466 4.355 0.047 9.591 0.0191 0.2276 -0.6419 9948TIP3 H184467 4.315 0.074 9.508 0.6241 1.9464 -0.4005 9948TIP3 H284468 4.330 0.115 9.653 0.2190 -0.6453 0.4265 9949TIP3 OH284469 7.247 5.339 7.788 -0.3444 -0.1676 0.0086 9949TIP3 H184470 7.308 5.323 7.860 1.0581 1.1722 -0.8161 9949TIP3 H284471 7.205 5.422 7.810 -0.0615 0.1410 -0.6026 9950TIP3 OH284472 0.153 9.756 11.770 -0.1305 -0.4192 0.6804 9950TIP3 H184473 0.110 9.841 11.756 -0.2568 -0.5425 0.2983 9950TIP3 H284474 0.132 9.706 11.691 -0.6791 -1.0704 1.2314 9951TIP3 OH284475 5.028 0.382 10.196 0.2077 -0.0426 -0.1567 9951TIP3 H184476 5.068 0.326 10.129 -0.5065 -3.2871 1.9149 9951TIP3 H284477 4.947 0.413 10.156 1.3577 0.8809 -1.9130 9952TIP3 OH284478 4.048 2.845 11.406 -0.0858 0.4712 -0.2176 9952TIP3 H184479 3.988 2.801 11.467 1.4561 1.3722 2.1224 9952TIP3 H284480 4.007 2.930 11.390 0.6685 1.2991 1.7972 9953TIP3 OH284481 7.534 5.436 13.045 0.7392 0.2608 0.0307 9953TIP3 H184482 7.574 5.498 12.984 0.1044 -0.0675 -0.7366 9953TIP3 H284483 7.594 5.361 13.046 0.5703 0.1174 -0.4708 9954TIP3 OH284484 10.643 1.961 10.883 -0.5642 -0.6109 0.3493 9954TIP3 H184485 10.686 1.981 10.966 1.1762 0.1956 -0.6954 9954TIP3 H284486 10.609 2.045 10.852 0.4222 -0.5542 -0.6213 9955TIP3 OH284487 5.579 0.257 9.268 0.4355 -0.2078 -0.3210 9955TIP3 H184488 5.583 0.292 9.179 -2.5379 -0.5537 -0.7274 9955TIP3 H284489 5.580 0.162 9.255 0.7210 -0.2598 0.0860 9956TIP3 OH284490 2.525 3.433 8.297 0.3334 0.1637 0.1466 9956TIP3 H184491 2.553 3.523 8.283 0.2739 0.0185 -1.0186 9956TIP3 H284492 2.445 3.441 8.349 0.2556 0.7830 -0.0606 9957TIP3 OH284493 5.633 1.597 12.826 0.4977 -0.0928 -0.4043 9957TIP3 H184494 5.629 1.535 12.899 -1.8533 -0.6615 -0.9273 9957TIP3 H284495 5.595 1.677 12.861 2.7843 0.8702 0.0276 9958TIP3 OH284496 6.072 5.926 13.242 0.0296 0.0234 0.1100 9958TIP3 H184497 6.153 5.885 13.274 -0.1852 0.4497 1.2543 9958TIP3 H284498 6.021 5.854 13.205 -0.6440 -0.9326 2.6841 9959TIP3 OH284499 10.111 2.049 8.156 0.5602 -0.0794 0.1523 9959TIP3 H184500 10.133 2.079 8.244 -0.2646 1.2194 -0.0652 9959TIP3 H284501 10.192 2.010 8.123 1.0248 -0.1082 1.2778 9960TIP3 OH284502 2.432 0.525 9.518 -0.1255 0.1589 0.0558 9960TIP3 H184503 2.362 0.462 9.534 -1.2440 0.9601 -1.4494 9960TIP3 H284504 2.447 0.521 9.424 1.5032 0.4030 0.2702 9961TIP3 OH284505 3.616 1.500 11.461 -0.6343 0.3600 -0.6738 9961TIP3 H184506 3.525 1.487 11.437 -1.2822 0.1929 1.6910 9961TIP3 H284507 3.630 1.595 11.455 -0.8704 0.3644 -1.2336 9962TIP3 OH284508 2.845 1.486 12.103 0.0117 -0.1106 0.3084 9962TIP3 H184509 2.760 1.529 12.115 0.0038 -0.5740 2.1497 9962TIP3 H284510 2.848 1.465 12.009 -1.8929 -0.0675 0.2029 9963TIP3 OH284511 3.554 1.494 8.876 -0.4624 -0.1568 -0.2210 9963TIP3 H184512 3.544 1.570 8.934 -0.6547 0.5090 -1.1026 9963TIP3 H284513 3.507 1.424 8.920 -0.1334 0.1890 0.6956 9964TIP3 OH284514 6.100 6.423 14.433 -0.6394 0.0236 -0.0741 9964TIP3 H184515 6.050 6.469 14.366 -1.1836 -0.7643 -0.2245 9964TIP3 H284516 6.042 6.422 14.510 -0.0219 0.9187 0.4147 9965TIP3 OH284517 3.393 5.497 12.491 -0.3229 -0.5589 0.5160 9965TIP3 H184518 3.463 5.434 12.508 -0.1272 -0.5242 -0.1753 9965TIP3 H284519 3.337 5.491 12.569 -1.2055 -2.7802 -0.2018 9966TIP3 OH284520 8.547 5.350 10.093 -0.0356 0.4343 0.6732 9966TIP3 H184521 8.575 5.291 10.163 -2.1790 1.7939 2.8179 9966TIP3 H284522 8.589 5.433 10.114 -1.3501 1.0723 0.8592 9967TIP3 OH284523 4.795 8.073 11.252 0.5267 -0.6530 -0.2067 9967TIP3 H184524 4.743 8.023 11.315 1.9068 -0.4294 1.1600 9967TIP3 H284525 4.792 8.163 11.283 -0.3860 -0.1688 -1.6015 9968TIP3 OH284526 5.190 3.231 13.362 0.3990 0.0996 0.5196 9968TIP3 H184527 5.113 3.245 13.416 0.7728 0.5927 0.9296 9968TIP3 H284528 5.212 3.139 13.376 -0.6035 -0.2739 -0.2564 9969TIP3 OH284529 5.060 6.398 11.037 0.3736 -0.1840 -0.2903 9969TIP3 H184530 5.131 6.463 11.039 -1.1845 1.6168 -0.2245 9969TIP3 H284531 5.055 6.372 10.945 -1.4597 2.8318 -1.2024 9970TIP3 OH284532 9.831 11.317 10.974 0.0671 -0.0638 -0.2166 9970TIP3 H184533 9.736 11.332 10.965 -0.3264 -2.2886 -0.1342 9970TIP3 H284534 9.843 11.225 10.954 2.1898 0.0800 0.2057 9971TIP3 OH284535 4.850 11.187 11.738 -0.1643 0.2151 -0.7444 9971TIP3 H184536 4.785 11.120 11.761 -0.9355 0.6871 -1.5159 9971TIP3 H284537 4.932 11.155 11.777 -0.9129 -0.2315 0.5094 9972TIP3 OH284538 4.310 1.227 7.903 -0.2126 0.2087 -0.4778 9972TIP3 H184539 4.393 1.275 7.897 -0.3612 0.5060 -0.1516 9972TIP3 H284540 4.270 1.257 7.984 -1.3152 1.1608 -1.3405 9973TIP3 OH284541 1.833 1.884 15.256 -0.2745 0.3151 0.3850 9973TIP3 H184542 1.765 1.824 15.285 -1.3879 0.9001 -0.9085 9973TIP3 H284543 1.790 1.970 15.256 0.6056 0.7666 0.0436 9974TIP3 OH284544 10.834 0.463 14.772 0.3448 -0.1204 0.4495 9974TIP3 H184545 10.780 0.507 14.706 -0.7215 -2.6793 -0.5250 9974TIP3 H284546 10.924 0.477 14.743 -0.0709 -0.2978 -0.9898 9975TIP3 OH284547 0.224 10.390 14.317 0.1880 0.3033 -0.3140 9975TIP3 H184548 0.238 10.428 14.231 2.3432 0.5286 0.0728 9975TIP3 H284549 0.280 10.441 14.375 -1.4650 0.3841 1.3193 9976TIP3 OH284550 10.366 9.144 7.595 0.3778 -0.6103 0.0344 9976TIP3 H184551 10.325 9.196 7.526 -0.3899 -0.7502 0.3713 9976TIP3 H284552 10.460 9.150 7.578 0.2528 0.2736 -0.3572 9977TIP3 OH284553 4.614 8.312 9.543 -0.5180 -0.1258 -0.1828 9977TIP3 H184554 4.555 8.387 9.538 1.8286 1.7482 -1.9867 9977TIP3 H284555 4.634 8.304 9.636 -0.8071 1.5201 0.0470 9978TIP3 OH284556 7.049 7.190 8.875 -0.8724 0.6125 -0.1071 9978TIP3 H184557 7.063 7.099 8.901 -0.7491 0.3185 -1.1586 9978TIP3 H284558 7.107 7.240 8.932 0.3185 -0.1224 -0.6173 9979TIP3 OH284559 0.286 11.093 12.451 0.5344 -0.0788 -0.4078 9979TIP3 H184560 0.365 11.094 12.396 1.2808 -2.3425 0.5057 9979TIP3 H284561 0.265 11.000 12.460 -3.9466 0.4097 -2.9214 9980TIP3 OH284562 5.186 7.408 12.552 -0.4758 0.0594 -0.0537 9980TIP3 H184563 5.264 7.452 12.586 0.2056 -1.5884 0.6348 9980TIP3 H284564 5.210 7.382 12.463 0.2403 -1.4796 0.5572 9981TIP3 OH284565 0.016 7.766 7.642 0.5824 -0.0941 -0.0901 9981TIP3 H184566 0.052 7.854 7.653 0.6731 -0.0326 -0.8072 9981TIP3 H284567 0.010 7.731 7.731 1.8963 0.0916 0.0887 9982TIP3 OH284568 6.119 11.065 14.835 -0.1960 0.0001 -0.2724 9982TIP3 H184569 6.093 11.111 14.915 -0.3730 0.2918 -0.4977 9982TIP3 H284570 6.194 11.012 14.862 -0.1219 0.2590 0.0402 9983TIP3 OH284571 8.453 9.686 8.123 0.1821 0.0264 1.1254 9983TIP3 H184572 8.525 9.743 8.149 0.3611 0.5291 -0.3927 9983TIP3 H284573 8.374 9.731 8.153 0.2735 1.4729 -0.6756 9984TIP3 OH284574 9.931 8.249 11.025 -0.1592 0.2828 -0.2728 9984TIP3 H184575 9.945 8.216 10.936 1.8586 0.5063 -0.1003 9984TIP3 H284576 10.001 8.208 11.076 -0.3992 1.2848 0.8972 9985TIP3 OH284577 0.017 3.047 14.146 -0.6395 0.3627 0.4667 9985TIP3 H184578 -0.065 3.003 14.123 -0.3622 -0.3771 0.8378 9985TIP3 H284579 0.078 2.975 14.164 0.5860 0.8523 -1.4584 9986TIP3 OH284580 9.205 2.356 11.181 -0.4601 0.5337 0.3008 9986TIP3 H184581 9.238 2.445 11.198 1.3022 0.1747 -0.9288 9986TIP3 H284582 9.249 2.301 11.246 1.0705 0.1345 -0.9964 9987TIP3 OH284583 1.197 0.020 13.483 0.6209 0.1006 0.8171 9987TIP3 H184584 1.197 -0.034 13.562 1.7181 1.5940 1.9000 9987TIP3 H284585 1.173 0.107 13.514 -0.1587 0.4601 -0.7188 9988TIP3 OH284586 3.474 4.767 9.242 -0.0315 0.1612 0.3166 9988TIP3 H184587 3.447 4.761 9.150 -1.2346 1.6382 0.5218 9988TIP3 H284588 3.556 4.718 9.246 0.2658 0.3993 -1.6393 9989TIP3 OH284589 8.021 5.933 9.938 0.1468 0.3606 0.0223 9989TIP3 H184590 8.115 5.937 9.956 0.2725 -0.8779 -0.2829 9989TIP3 H284591 7.991 5.854 9.984 -0.5610 0.2033 -0.6896 9990TIP3 OH284592 4.850 3.126 14.377 -0.0415 -0.5913 0.1461 9990TIP3 H184593 4.896 3.043 14.364 0.1805 -0.4124 -0.2414 9990TIP3 H284594 4.782 3.106 14.441 -0.0809 -1.1093 -0.0501 9991TIP3 OH284595 4.690 5.920 11.090 0.0138 0.0557 -0.1562 9991TIP3 H184596 4.669 6.005 11.052 -0.2186 0.2432 0.3875 9991TIP3 H284597 4.705 5.863 11.015 0.1692 0.5765 -0.5204 9992TIP3 OH284598 2.706 8.213 8.887 0.1157 0.1221 0.2268 9992TIP3 H184599 2.794 8.232 8.920 0.1976 0.0987 0.0286 9992TIP3 H284600 2.697 8.118 8.895 1.3918 -0.3769 -2.7562 9993TIP3 OH284601 10.388 3.553 8.493 -0.4136 0.5665 -0.2452 9993TIP3 H184602 10.318 3.505 8.538 -0.2519 1.6676 1.2407 9993TIP3 H284603 10.347 3.583 8.412 -1.4634 0.5822 0.2644 9994TIP3 OH284604 11.226 3.286 7.874 0.2679 0.3393 0.3049 9994TIP3 H184605 11.294 3.288 7.807 0.9514 0.6910 1.0020 9994TIP3 H284606 11.159 3.228 7.838 0.0303 1.5020 -1.2510 9995TIP3 OH284607 4.248 5.063 15.082 0.7582 -0.2916 0.1202 9995TIP3 H184608 4.263 5.157 15.077 -1.4441 0.0701 -0.8334 9995TIP3 H284609 4.184 5.053 15.153 -0.6409 -0.7820 -1.1492 9996TIP3 OH284610 7.049 0.828 10.174 -0.4004 0.0570 0.1371 9996TIP3 H184611 7.099 0.767 10.120 -0.3318 1.6289 -1.6655 9996TIP3 H284612 7.115 0.871 10.229 -0.3927 -1.0956 1.0727 9997TIP3 OH284613 1.895 9.184 14.027 0.4349 -0.4635 -0.6869 9997TIP3 H184614 1.961 9.132 13.980 -0.4968 -1.7400 -0.6351 9997TIP3 H284615 1.938 9.209 14.109 1.0158 -0.8812 -0.8542 9998TIP3 OH284616 0.727 1.819 9.679 -0.0932 0.1310 0.4150 9998TIP3 H184617 0.638 1.803 9.646 -0.9854 3.3569 0.8296 9998TIP3 H284618 0.778 1.837 9.601 -0.9345 2.5357 0.3373 9999TIP3 OH284619 2.019 11.208 8.947 0.1865 0.5902 -0.6064 9999TIP3 H184620 1.932 11.223 8.983 -0.1009 -1.6032 -0.3044 9999TIP3 H284621 2.078 11.256 9.005 -0.6184 0.2024 0.5447 10000TIP3 OH284622 9.109 7.970 14.184 -0.0185 0.1180 0.5113 10000TIP3 H184623 9.104 7.902 14.252 -1.1439 -0.5287 -0.1785 10000TIP3 H284624 9.139 7.924 14.106 -2.3459 -0.0110 -0.4040 10001TIP3 OH284625 11.035 11.184 8.720 -0.6557 0.1217 0.1034 10001TIP3 H184626 11.080 11.140 8.648 -0.9068 0.2262 -0.1194 10001TIP3 H284627 10.943 11.161 8.708 -0.5177 -1.3069 1.4022 10002TIP3 OH284628 8.342 3.055 13.092 0.2877 0.1176 0.0246 10002TIP3 H184629 8.436 3.055 13.111 0.0109 0.7996 1.5500 10002TIP3 H284630 8.300 3.051 13.178 -1.0859 1.5663 -0.5282 10003TIP3 OH284631 4.635 4.800 9.271 -0.2489 -0.7963 -0.1472 10003TIP3 H184632 4.545 4.770 9.277 -0.4793 -0.0325 0.3245 10003TIP3 H284633 4.664 4.773 9.183 -1.3565 0.0682 -0.8072 10004TIP3 OH284634 6.748 8.911 9.593 0.6182 0.0764 0.0418 10004TIP3 H184635 6.659 8.907 9.558 1.2839 0.3798 -1.7991 10004TIP3 H284636 6.744 8.861 9.675 -1.5963 1.4821 0.8954 10005TIP3 OH284637 10.157 1.643 12.576 0.0787 0.0485 -0.0891 10005TIP3 H184638 10.150 1.734 12.603 0.4007 -0.3936 1.6497 10005TIP3 H284639 10.145 1.644 12.481 -1.1465 1.7456 0.0450 10006TIP3 OH284640 4.712 8.811 13.755 0.2841 0.4589 -0.2927 10006TIP3 H184641 4.673 8.890 13.794 0.9632 -0.6712 2.9809 10006TIP3 H284642 4.802 8.835 13.737 -0.0475 1.0100 -1.2817 10007TIP3 OH284643 2.402 3.357 14.288 -0.1300 -0.7596 -0.3761 10007TIP3 H184644 2.469 3.387 14.227 -0.4829 0.6216 -0.1131 10007TIP3 H284645 2.451 3.334 14.367 0.0857 -0.0193 -0.2831 10008TIP3 OH284646 3.168 7.905 14.288 0.4656 -0.4060 -0.0311 10008TIP3 H184647 3.148 7.876 14.199 2.0493 -0.5648 -0.3741 10008TIP3 H284648 3.259 7.934 14.284 -0.2203 2.1902 0.9185 10009TIP3 OH284649 4.611 1.738 13.808 -0.6854 -0.5590 0.0089 10009TIP3 H184650 4.705 1.724 13.793 0.2352 2.2485 2.2522 10009TIP3 H284651 4.598 1.718 13.900 -2.1986 -0.3061 -0.1198 10010TIP3 OH284652 4.465 3.553 13.113 -0.4392 0.0377 -0.1717 10010TIP3 H184653 4.406 3.590 13.047 0.9372 0.0626 -1.4590 10010TIP3 H284654 4.477 3.462 13.085 1.7347 0.5700 -1.2170 10011TIP3 OH284655 3.487 1.167 9.427 0.0694 0.1649 0.1477 10011TIP3 H184656 3.570 1.210 9.448 -0.8234 2.0962 -0.1079 10011TIP3 H284657 3.424 1.205 9.488 -1.0842 0.4604 -1.1755 10012TIP3 OH284658 8.938 8.923 14.447 0.1710 -0.9172 0.0652 10012TIP3 H184659 8.942 8.828 14.446 -0.3558 -1.0018 -2.7943 10012TIP3 H284660 9.025 8.951 14.417 -0.9266 -0.7506 -3.3697 10013TIP3 OH284661 9.778 7.717 9.611 -0.1343 -0.5727 0.5122 10013TIP3 H184662 9.759 7.767 9.691 -1.1098 2.2206 -1.3085 10013TIP3 H284663 9.772 7.625 9.639 -1.4540 0.2529 3.4176 10014TIP3 OH284664 3.179 1.809 9.749 0.6176 -0.1954 -0.5313 10014TIP3 H184665 3.256 1.779 9.798 0.5082 -0.7814 -0.7121 10014TIP3 H284666 3.176 1.904 9.764 0.6347 -0.3495 0.5360 10015TIP3 OH284667 4.276 2.353 11.821 0.5439 0.3764 0.1945 10015TIP3 H184668 4.349 2.402 11.859 0.8969 -0.1887 0.2510 10015TIP3 H284669 4.261 2.280 11.881 0.2533 0.2076 -0.0741 10016TIP3 OH284670 1.380 5.383 8.923 -0.0053 0.1463 0.1648 10016TIP3 H184671 1.432 5.414 8.849 2.1903 -0.1563 1.4923 10016TIP3 H284672 1.292 5.418 8.906 0.7119 1.1557 -1.9105 10017TIP3 OH284673 3.314 9.142 8.635 -0.2342 0.5983 -0.0403 10017TIP3 H184674 3.226 9.107 8.627 -0.9824 1.5214 2.9445 10017TIP3 H284675 3.313 9.222 8.582 -1.1960 0.6062 -0.0210 10018TIP3 OH284676 2.125 1.299 11.248 0.1522 -0.5481 -0.1791 10018TIP3 H184677 2.126 1.206 11.229 1.9750 -0.3298 -1.4509 10018TIP3 H284678 2.105 1.341 11.163 1.2727 0.2477 -0.0732 10019TIP3 OH284679 1.533 9.068 10.468 -0.2387 0.3898 0.2034 10019TIP3 H184680 1.587 9.100 10.395 0.4142 -0.0202 0.5009 10019TIP3 H284681 1.444 9.068 10.433 0.1339 -0.3216 -0.7913 10020TIP3 OH284682 6.203 1.014 9.264 -0.5226 -0.4866 0.2650 10020TIP3 H184683 6.173 1.065 9.339 -3.4886 0.1463 -1.1828 10020TIP3 H284684 6.241 1.079 9.205 -1.7901 -0.3020 -0.3951 10021TIP3 OH284685 2.219 4.843 13.103 0.5719 0.5981 0.2690 10021TIP3 H184686 2.270 4.913 13.062 0.7837 0.4380 0.2569 10021TIP3 H284687 2.274 4.812 13.175 -0.6707 2.2709 2.0273 10022TIP3 OH284688 11.181 0.298 9.322 -0.2134 0.0925 0.1234 10022TIP3 H184689 11.093 0.273 9.351 -0.3576 -2.0655 -1.8562 10022TIP3 H284690 11.187 0.392 9.341 -1.8385 -0.2692 2.8631 10023TIP3 OH284691 1.990 11.020 13.682 -0.0061 0.1070 -0.5379 10023TIP3 H184692 2.058 10.964 13.719 1.9400 1.5563 -1.7230 10023TIP3 H284693 1.968 11.080 13.754 0.7048 0.2623 -0.4420 10024TIP3 OH284694 0.191 5.230 10.278 0.2958 -0.3890 -0.2914 10024TIP3 H184695 0.161 5.317 10.251 1.5984 -0.3913 -1.9091 10024TIP3 H284696 0.165 5.223 10.370 -0.3810 1.4499 -0.3021 10025TIP3 OH284697 3.564 7.587 11.810 0.7607 0.4869 0.0889 10025TIP3 H184698 3.608 7.671 11.798 1.4218 -0.0417 -1.4489 10025TIP3 H284699 3.477 7.610 11.842 1.4067 1.6666 1.0637 10026TIP3 OH284700 0.358 4.570 9.750 -0.4551 -0.0424 -0.0734 10026TIP3 H184701 0.434 4.543 9.802 0.4197 -0.4958 -1.5227 10026TIP3 H284702 0.391 4.639 9.693 -1.5261 0.8091 0.2958 10027TIP3 OH284703 8.524 10.316 14.753 -0.3632 0.0002 0.3089 10027TIP3 H184704 8.493 10.406 14.741 0.8870 0.6738 1.7903 10027TIP3 H284705 8.509 10.274 14.668 -0.7697 1.6594 -0.4839 10028TIP3 OH284706 8.441 7.740 10.190 0.5953 0.1859 0.1197 10028TIP3 H184707 8.356 7.697 10.184 0.4807 0.5585 -1.2598 10028TIP3 H284708 8.423 7.824 10.232 0.2568 0.3188 -0.2857 10029TIP3 OH284709 0.777 1.760 10.687 -0.0091 -0.3038 -0.4054 10029TIP3 H184710 0.755 1.814 10.611 0.2475 0.3874 0.0039 10029TIP3 H284711 0.692 1.736 10.725 -0.1599 -1.1671 -1.2470 10030TIP3 OH284712 6.045 8.368 13.825 0.0848 0.0849 -0.0863 10030TIP3 H184713 6.065 8.443 13.768 -0.4256 -0.6054 -1.2233 10030TIP3 H284714 5.994 8.309 13.769 0.3517 -1.0486 0.8289 10031TIP3 OH284715 1.118 7.701 7.749 0.2263 0.7183 0.2348 10031TIP3 H184716 1.174 7.774 7.722 -0.5081 0.8271 -1.1038 10031TIP3 H284717 1.178 7.627 7.758 0.8325 1.2514 0.5829 10032TIP3 OH284718 1.058 0.625 12.839 -0.1806 0.3767 0.0550 10032TIP3 H184719 0.993 0.666 12.781 0.6266 0.5838 -0.7299 10032TIP3 H284720 1.039 0.659 12.926 -0.1632 1.6413 -0.4207 10033TIP3 OH284721 2.321 3.074 7.059 -0.1289 -0.5686 -0.0815 10033TIP3 H184722 2.253 3.100 6.997 1.3226 3.2310 -0.3254 10033TIP3 H284723 2.298 3.118 7.140 1.1853 -0.5542 0.3076 10034TIP3 OH284724 3.848 1.305 9.136 0.1871 -0.7912 -0.2285 10034TIP3 H184725 3.760 1.267 9.138 0.2310 -1.0959 -2.0091 10034TIP3 H284726 3.847 1.362 9.058 1.0747 0.4867 0.6524 10035TIP3 OH284727 7.368 9.045 11.285 0.2295 -0.2829 -0.1459 10035TIP3 H184728 7.401 9.084 11.203 -0.0094 -0.2462 -0.2263 10035TIP3 H284729 7.441 8.992 11.317 -0.9004 -3.4776 -2.3774 10036TIP3 OH284730 10.992 7.426 14.372 -0.2785 0.3487 -0.0176 10036TIP3 H184731 11.007 7.448 14.280 3.4347 1.1621 0.6290 10036TIP3 H284732 11.006 7.508 14.419 1.5069 -0.7509 1.4999 10037TIP3 OH284733 3.661 1.665 13.830 -0.3133 0.7803 -0.4461 10037TIP3 H184734 3.620 1.594 13.880 -2.6303 2.8022 0.7543 10037TIP3 H284735 3.753 1.642 13.826 -0.5060 -0.9153 2.3524 10038TIP3 OH284736 10.196 1.954 12.893 -0.2790 0.4440 -0.2003 10038TIP3 H184737 10.286 1.926 12.908 -0.5394 -0.2322 0.1184 10038TIP3 H284738 10.202 2.050 12.889 0.4530 0.4053 -0.1962 10039TIP3 OH284739 4.320 10.781 9.394 0.2081 0.5276 0.2694 10039TIP3 H184740 4.349 10.870 9.374 0.6487 0.5017 0.8051 10039TIP3 H284741 4.395 10.725 9.374 -0.2886 0.1870 -0.7388 10040TIP3 OH284742 7.532 10.737 10.773 -0.0912 0.0044 -0.8852 10040TIP3 H184743 7.574 10.722 10.688 1.5232 0.8346 -0.2700 10040TIP3 H284744 7.503 10.650 10.801 0.6989 -0.5056 -1.6127 10041TIP3 OH284745 3.663 11.101 12.515 0.6191 0.2015 0.8538 10041TIP3 H184746 3.595 11.117 12.449 0.5312 -1.7462 0.4126 10041TIP3 H284747 3.664 11.182 12.567 -0.8042 0.9660 -0.1952 10042TIP3 OH284748 11.241 2.951 15.186 0.0620 -0.1965 -0.1905 10042TIP3 H184749 11.154 2.955 15.148 -1.1010 -0.6258 2.2708 10042TIP3 H284750 11.246 3.028 15.242 1.7132 0.4035 -1.0825 10043TIP3 OH284751 6.212 0.184 7.545 0.9114 -0.2800 -0.1940 10043TIP3 H184752 6.291 0.179 7.490 0.7944 -1.7627 -0.2568 10043TIP3 H284753 6.143 0.210 7.484 1.0862 -0.3393 -0.4210 10044TIP3 OH284754 5.745 9.791 14.482 0.4099 0.5170 -0.2407 10044TIP3 H184755 5.771 9.855 14.549 -1.5769 -0.2975 1.4384 10044TIP3 H284756 5.809 9.721 14.489 0.0390 0.2883 1.0891 10045TIP3 OH284757 8.666 8.352 8.802 -0.8489 0.1325 0.3603 10045TIP3 H184758 8.619 8.429 8.834 -0.3629 0.8417 -0.6057 10045TIP3 H284759 8.758 8.376 8.809 -0.6010 -1.0520 1.7535 10046TIP3 OH284760 4.715 6.065 9.155 0.4396 0.5351 0.8596 10046TIP3 H184761 4.718 6.138 9.093 -0.6727 -0.2098 -0.0947 10046TIP3 H284762 4.751 5.991 9.106 -1.4313 -0.3123 0.7094 10047TIP3 OH284763 7.869 3.790 10.384 0.5822 0.5098 -0.3633 10047TIP3 H184764 7.903 3.879 10.371 1.8961 0.0503 -0.2261 10047TIP3 H284765 7.790 3.787 10.330 0.4701 1.7810 -0.3088 10048TIP3 OH284766 1.549 5.591 9.558 0.1003 0.7371 0.6127 10048TIP3 H184767 1.476 5.616 9.502 -0.5076 -0.3198 0.8960 10048TIP3 H284768 1.553 5.495 9.550 1.7188 0.8086 0.2822 10049TIP3 OH284769 4.803 10.272 9.595 0.3446 0.3081 -0.4667 10049TIP3 H184770 4.811 10.305 9.685 0.8232 -0.6738 -0.1376 10049TIP3 H284771 4.710 10.277 9.575 -0.0367 -1.1665 0.7644 10050TIP3 OH284772 6.040 11.180 14.606 -0.1911 -0.4534 0.4829 10050TIP3 H184773 6.071 11.134 14.684 0.2802 0.1250 0.6429 10050TIP3 H284774 6.066 11.123 14.533 -0.7333 -1.0512 0.7470 10051TIP3 OH284775 6.733 10.584 11.074 -0.6053 -0.2912 0.3450 10051TIP3 H184776 6.661 10.618 11.020 -1.3492 2.6202 2.8655 10051TIP3 H284777 6.690 10.551 11.152 0.6517 -0.8201 0.8262 10052TIP3 OH284778 9.986 7.259 12.399 0.2847 -0.4358 0.0447 10052TIP3 H184779 9.926 7.232 12.469 1.4553 -1.6435 0.6185 10052TIP3 H284780 9.929 7.294 12.330 -0.9139 0.8746 1.6051 10053TIP3 OH284781 8.733 1.497 14.268 0.0551 -0.9368 0.0555 10053TIP3 H184782 8.684 1.572 14.234 -0.9712 -1.8472 -0.5222 10053TIP3 H284783 8.683 1.420 14.240 2.8599 -2.0679 -2.3693 10054TIP3 OH284784 9.684 3.889 9.755 -0.1410 0.2326 -0.2577 10054TIP3 H184785 9.772 3.911 9.783 -0.6163 0.4108 1.1828 10054TIP3 H284786 9.675 3.796 9.772 -0.3048 0.2583 -0.1999 10055TIP3 OH284787 9.988 1.816 14.252 0.1422 -0.3120 -0.4956 10055TIP3 H184788 9.916 1.869 14.286 -0.2884 -0.8460 -0.5674 10055TIP3 H284789 9.955 1.727 14.252 0.0789 -0.3377 -2.4279 10056TIP3 OH284790 7.015 0.524 13.360 0.2003 0.2849 -0.3589 10056TIP3 H184791 7.083 0.492 13.419 0.3466 0.8199 -0.2238 10056TIP3 H284792 6.933 0.491 13.397 0.1700 1.6193 0.8820 10057TIP3 OH284793 6.333 5.298 11.944 -0.0455 0.0679 0.1569 10057TIP3 H184794 6.385 5.222 11.918 1.6781 1.1600 0.2736 10057TIP3 H284795 6.355 5.365 11.879 -0.1679 1.0091 1.0713 10058TIP3 OH284796 9.572 8.460 13.169 0.2084 -0.1075 0.3414 10058TIP3 H184797 9.546 8.450 13.261 -2.0530 -0.1907 -0.2292 10058TIP3 H284798 9.489 8.454 13.121 1.0976 1.7053 -1.5610 10059TIP3 OH284799 7.678 3.280 11.780 -0.7913 -0.2089 -0.1577 10059TIP3 H184800 7.648 3.353 11.726 -1.8704 0.6712 1.5351 10059TIP3 H284801 7.761 3.309 11.817 -0.3846 -0.5432 -0.7884 10060TIP3 OH284802 1.223 2.594 14.583 0.3563 0.0878 0.2598 10060TIP3 H184803 1.241 2.568 14.492 -0.3212 -1.8374 0.6282 10060TIP3 H284804 1.149 2.540 14.609 -1.0677 2.3722 1.2101 10061TIP3 OH284805 3.067 7.579 14.794 0.4526 -0.0459 0.5794 10061TIP3 H184806 2.993 7.573 14.734 -0.1457 -0.7274 1.3651 10061TIP3 H284807 3.031 7.617 14.874 0.5740 -1.7659 1.5052 10062TIP3 OH284808 7.122 5.797 9.978 0.3876 -0.1927 -0.5424 10062TIP3 H184809 7.075 5.749 10.046 2.0913 -1.6007 -0.2599 10062TIP3 H284810 7.065 5.794 9.902 0.1330 -2.1809 -0.3317 10063TIP3 OH284811 10.688 2.348 14.494 0.5773 -0.0638 0.0460 10063TIP3 H184812 10.742 2.366 14.571 -1.1437 1.5484 0.9506 10063TIP3 H284813 10.684 2.431 14.447 -2.3510 0.4056 0.8937 10064TIP3 OH284814 4.560 7.867 10.992 0.2604 -0.6425 0.0683 10064TIP3 H184815 4.579 7.857 11.085 1.1601 2.2778 0.2846 10064TIP3 H284816 4.466 7.881 10.987 0.3006 -0.1432 0.6241 10065TIP3 OH284817 3.134 3.510 12.312 0.2662 0.5982 0.2609 10065TIP3 H184818 3.135 3.533 12.219 -1.2549 -2.0539 -0.5054 10065TIP3 H284819 3.199 3.441 12.321 1.3009 1.6697 1.4880 10066TIP3 OH284820 7.834 4.642 14.108 0.2954 0.3816 -0.0824 10066TIP3 H184821 7.923 4.672 14.124 1.6758 -2.2044 -2.0317 10066TIP3 H284822 7.816 4.581 14.180 0.2147 0.6606 0.1365 10067TIP3 OH284823 5.760 10.176 12.062 0.2654 -0.8866 0.1137 10067TIP3 H184824 5.796 10.248 12.010 -1.0772 -1.2066 -1.3365 10067TIP3 H284825 5.709 10.219 12.131 0.2229 -0.4608 -0.1810 10068TIP3 OH284826 5.160 0.911 11.935 0.0266 -0.0025 0.0369 10068TIP3 H184827 5.090 0.904 11.871 -0.6418 -0.5332 0.8133 10068TIP3 H284828 5.116 0.914 12.020 0.9425 -0.5069 0.5482 10069TIP3 OH284829 1.083 5.605 12.873 0.0661 0.1249 -0.3418 10069TIP3 H184830 0.991 5.608 12.901 -0.0440 -0.2027 -0.6602 10069TIP3 H284831 1.086 5.534 12.809 0.8885 -1.0455 0.9372 10070TIP3 OH284832 2.240 0.972 8.462 0.0285 -0.7564 0.5077 10070TIP3 H184833 2.279 1.028 8.530 0.8090 -0.0486 -0.4942 10070TIP3 H284834 2.146 0.978 8.477 0.2058 -1.2464 2.0050 10071TIP3 OH284835 9.112 9.431 0.653 0.0461 -0.4641 -0.3681 10071TIP3 H184836 9.046 9.365 0.632 -0.9504 0.2166 0.5364 10071TIP3 H284837 9.154 9.449 0.569 -1.0586 -0.7550 -1.0106 10072TIP3 OH284838 3.715 2.299 12.346 -0.0803 0.7247 0.2357 10072TIP3 H184839 3.788 2.359 12.356 1.9078 -1.7385 1.7980 10072TIP3 H284840 3.657 2.319 12.420 0.2655 1.0425 0.4205 10073TIP3 OH284841 3.179 3.514 8.805 -0.4404 -0.4872 -0.0118 10073TIP3 H184842 3.173 3.608 8.784 1.1087 -0.7553 -1.9730 10073TIP3 H284843 3.088 3.485 8.808 -0.9890 1.1904 1.4053 10074TIP3 OH284844 9.706 2.227 13.333 0.8230 -0.0199 -0.1782 10074TIP3 H184845 9.767 2.297 13.355 -0.4297 0.9639 0.2885 10074TIP3 H284846 9.668 2.255 13.249 -0.0630 0.1495 0.2668 10075TIP3 OH284847 5.454 6.532 13.322 0.2489 -0.1684 0.2749 10075TIP3 H184848 5.540 6.531 13.282 -0.1713 0.5363 -0.7057 10075TIP3 H284849 5.469 6.563 13.412 0.9543 0.4871 -0.0579 10076TIP3 OH284850 7.430 9.042 10.265 -0.1590 0.2735 -0.6028 10076TIP3 H184851 7.446 9.055 10.359 -2.5516 2.1589 -0.3621 10076TIP3 H284852 7.390 8.955 10.260 1.6271 -0.6367 -0.1782 10077TIP3 OH284853 2.839 7.900 2.083 0.1589 -0.2940 -0.2212 10077TIP3 H184854 2.838 7.820 2.031 2.5342 0.6252 -1.8193 10077TIP3 H284855 2.900 7.882 2.154 0.3301 -0.0637 -0.3084 10078TIP3 OH284856 4.955 0.032 12.674 -0.5467 -0.4459 -0.0378 10078TIP3 H184857 4.919 -0.056 12.684 -0.1159 -0.4210 2.3162 10078TIP3 H284858 4.986 0.036 12.584 0.8066 -3.2357 0.2175 10079TIP3 OH284859 0.249 9.196 11.457 -1.3413 0.4043 0.1136 10079TIP3 H184860 0.263 9.277 11.506 -1.7271 1.2418 -1.1183 10079TIP3 H284861 0.172 9.214 11.403 -1.7234 -0.9640 0.1695 10080TIP3 OH284862 5.551 2.188 12.277 -0.2295 -0.2674 0.1986 10080TIP3 H184863 5.628 2.175 12.222 0.4471 -1.5071 1.3577 10080TIP3 H284864 5.499 2.108 12.263 -2.5155 1.4847 -2.2957 10081TIP3 OH284865 1.499 1.082 12.263 -0.5242 -0.9106 0.1305 10081TIP3 H184866 1.505 0.987 12.264 -2.8736 -1.2468 -3.2176 10081TIP3 H284867 1.413 1.101 12.302 -0.4340 -0.2300 0.0139 10082TIP3 OH284868 11.165 1.408 9.642 0.6723 0.3274 -0.2304 10082TIP3 H184869 11.085 1.387 9.593 0.9477 -0.1894 -0.4745 10082TIP3 H284870 11.140 1.401 9.734 0.2941 0.7362 -0.3025 10083TIP3 OH284871 9.954 7.706 13.060 0.2276 0.7104 0.0171 10083TIP3 H184872 9.897 7.772 13.019 0.1877 -0.4884 -2.0170 10083TIP3 H284873 10.022 7.690 12.994 -0.0093 -1.5499 0.2551 10084TIP3 OH284874 4.663 1.599 9.040 -0.5162 0.5980 -0.0729 10084TIP3 H184875 4.669 1.591 9.135 -0.2799 -1.8544 -0.2418 10084TIP3 H284876 4.578 1.640 9.025 -1.5102 -0.9370 1.1416 10085TIP3 OH284877 10.072 3.575 13.649 0.5359 0.1552 -0.1717 10085TIP3 H184878 10.011 3.557 13.578 1.0164 1.0597 -0.8238 10085TIP3 H284879 10.026 3.637 13.706 0.2830 -0.3044 0.1264 10086TIP3 OH284880 8.631 4.447 9.494 -0.4883 0.1474 0.0802 10086TIP3 H184881 8.539 4.469 9.506 -0.0131 1.5218 1.4824 10086TIP3 H284882 8.671 4.462 9.580 1.2589 0.6984 -0.7883 10087TIP3 OH284883 5.774 11.450 1.284 1.0417 -0.2219 0.5720 10087TIP3 H184884 5.791 11.452 1.378 -0.5586 -0.5343 0.9135 10087TIP3 H284885 5.855 11.479 1.244 1.6843 0.1533 2.0614 10088TIP3 OH284886 1.817 3.681 7.628 0.0140 -0.2439 0.2176 10088TIP3 H184887 1.816 3.686 7.533 -2.0600 -0.6856 0.1628 10088TIP3 H284888 1.872 3.754 7.656 -0.5400 0.7991 -1.2985 10089TIP3 OH284889 7.784 5.848 10.706 -0.1595 0.1094 0.0413 10089TIP3 H184890 7.699 5.827 10.745 0.5195 -0.1845 1.4155 10089TIP3 H284891 7.798 5.780 10.640 -0.8158 -0.0683 0.0806 10090TIP3 OH284892 11.400 0.299 10.584 -0.2966 -0.0027 -0.0966 10090TIP3 H184893 11.399 0.266 10.494 -0.0266 -1.3739 0.3671 10090TIP3 H284894 11.450 0.233 10.633 -0.3012 0.7953 1.0326 10091TIP3 OH284895 5.364 2.925 15.140 0.1568 0.2781 -0.1721 10091TIP3 H184896 5.392 3.013 15.114 0.0377 -0.1799 -1.9753 10091TIP3 H284897 5.435 2.868 15.110 0.6883 -0.1833 1.8371 10092TIP3 OH284898 4.683 5.983 8.079 0.0534 0.3983 -0.1674 10092TIP3 H184899 4.620 5.972 8.150 0.3927 0.6706 0.1765 10092TIP3 H284900 4.766 5.952 8.115 -0.0494 -0.7814 -0.8997 10093TIP3 OH284901 10.902 3.871 7.913 0.1172 0.0329 -0.0503 10093TIP3 H184902 10.860 3.867 7.827 0.1008 -0.7828 -0.0147 10093TIP3 H284903 10.979 3.813 7.905 -0.3839 -0.7768 0.7399 10094TIP3 OH284904 5.729 9.734 10.607 0.7014 -0.3088 0.1258 10094TIP3 H184905 5.725 9.656 10.662 -0.3559 0.3108 1.0022 10094TIP3 H284906 5.638 9.749 10.581 1.0905 -0.1466 -1.1715 10095TIP3 OH284907 0.181 5.888 8.204 0.4721 -0.0480 -0.1349 10095TIP3 H184908 0.186 5.885 8.109 -1.5209 2.0778 -0.3927 10095TIP3 H284909 0.136 5.807 8.229 1.4695 -0.8701 -0.9078 10096TIP3 OH284910 3.719 2.678 7.581 -0.0027 -0.2926 -0.4515 10096TIP3 H184911 3.680 2.693 7.495 -1.1602 -1.0624 -0.0858 10096TIP3 H284912 3.707 2.761 7.628 0.9069 0.2304 -1.1139 10097TIP3 OH284913 7.031 10.748 11.753 0.2497 -0.2771 0.2143 10097TIP3 H184914 6.965 10.813 11.779 0.0800 -0.5357 0.4380 10097TIP3 H284915 6.995 10.665 11.784 -0.2411 -0.6800 -1.3499 10098TIP3 OH284916 7.486 5.827 14.575 0.1279 -0.2125 0.3860 10098TIP3 H184917 7.575 5.814 14.608 0.3485 -0.1107 -0.1450 10098TIP3 H284918 7.494 5.901 14.514 -0.5136 0.4248 1.0614 10099TIP3 OH284919 7.548 7.083 9.145 0.0954 -0.0926 -0.8052 10099TIP3 H184920 7.643 7.098 9.141 -0.3586 3.2193 -1.9455 10099TIP3 H284921 7.540 6.988 9.158 3.5456 -0.3263 1.0102 10100TIP3 OH284922 6.409 8.830 12.225 0.2327 0.4728 -0.2831 10100TIP3 H184923 6.475 8.899 12.231 0.1361 0.5136 0.4599 10100TIP3 H284924 6.453 8.758 12.182 0.3026 1.0328 -1.1790 10101TIP3 OH284925 1.752 2.459 14.668 -0.0774 0.0880 0.3483 10101TIP3 H184926 1.798 2.428 14.746 -0.8159 1.0826 1.2190 10101TIP3 H284927 1.740 2.381 14.614 0.6635 -0.5792 1.1220 10102TIP3 OH284928 10.770 4.435 14.176 -0.3434 -0.1636 -0.0482 10102TIP3 H184929 10.732 4.350 14.152 -0.1165 0.0521 -1.2151 10102TIP3 H284930 10.861 4.430 14.145 -0.2499 0.4036 0.1273 10103TIP3 OH284931 8.912 3.167 10.228 0.4514 0.6164 0.5401 10103TIP3 H184932 8.945 3.095 10.282 -0.3559 -0.9837 -1.0295 10103TIP3 H284933 8.860 3.220 10.289 -0.1905 -0.9611 1.4167 10104TIP3 OH284934 6.508 6.354 9.606 0.2689 -0.2800 0.1271 10104TIP3 H184935 6.591 6.322 9.569 0.6808 1.5648 -0.6978 10104TIP3 H284936 6.450 6.362 9.531 -0.2549 -0.4012 0.5178 10105TIP3 OH284937 7.277 11.413 8.161 0.1266 -0.0519 0.0618 10105TIP3 H184938 7.298 11.487 8.102 0.5478 -0.7758 -0.7223 10105TIP3 H284939 7.192 11.383 8.131 0.4744 -0.6103 -0.3845 10106TIP3 OH284940 0.541 0.581 9.739 -0.2945 0.5515 -0.1756 10106TIP3 H184941 0.569 0.550 9.825 -0.0461 2.3252 0.4231 10106TIP3 H284942 0.520 0.501 9.690 2.0545 -0.6536 0.6354 10107TIP3 OH284943 7.362 3.555 12.453 0.0628 0.6218 0.2028 10107TIP3 H184944 7.421 3.621 12.489 0.6596 -0.3723 1.1020 10107TIP3 H284945 7.330 3.507 12.530 -2.8260 1.8409 -0.1184 10108TIP3 OH284946 3.718 8.897 14.510 0.0962 0.4033 0.0301 10108TIP3 H184947 3.641 8.862 14.465 -0.0013 -0.3703 0.7627 10108TIP3 H284948 3.777 8.925 14.440 -0.2487 -0.3394 -0.5667 10109TIP3 OH284949 9.386 1.480 14.337 -0.3507 0.1174 -0.1967 10109TIP3 H184950 9.357 1.564 14.374 -2.4881 -0.6584 0.0024 10109TIP3 H284951 9.409 1.500 14.247 -2.8315 0.5958 -0.7785 10110TIP3 OH284952 5.194 5.239 9.013 0.0148 -0.1718 -1.1126 10110TIP3 H184953 5.278 5.192 9.009 1.3053 1.9428 -0.6877 10110TIP3 H284954 5.128 5.173 8.992 1.6380 -2.2822 0.0446 10111TIP3 OH284955 9.910 10.180 8.298 0.1165 0.4761 0.6073 10111TIP3 H184956 10.000 10.165 8.326 0.3536 1.1963 0.2520 10111TIP3 H284957 9.862 10.195 8.379 0.4837 0.9419 0.7403 10112TIP3 OH284958 10.176 9.760 12.321 -0.5985 0.2752 -0.0320 10112TIP3 H184959 10.195 9.792 12.232 0.7410 0.3311 0.2509 10112TIP3 H284960 10.132 9.676 12.307 0.2792 -0.0844 -0.7595 10113TIP3 OH284961 3.189 0.197 10.205 -0.7894 -0.0237 -0.1867 10113TIP3 H184962 3.214 0.290 10.205 -1.4311 0.1880 -1.6290 10113TIP3 H284963 3.099 0.197 10.171 -1.1771 -1.1026 0.7865 10114TIP3 OH284964 9.059 7.728 11.510 -0.1893 0.7633 -0.3435 10114TIP3 H184965 9.120 7.732 11.437 -0.6916 -1.6905 -0.9839 10114TIP3 H284966 8.975 7.704 11.470 -0.6467 0.1133 0.9407 10115TIP3 OH284967 11.391 9.793 11.682 0.3669 0.5305 -0.0665 10115TIP3 H184968 11.376 9.798 11.776 0.1966 1.4838 -0.1339 10115TIP3 H284969 11.363 9.878 11.648 2.6428 1.1277 -0.6582 10116TIP3 OH284970 8.153 0.400 14.269 0.3502 -0.1269 -0.2085 10116TIP3 H184971 8.143 0.305 14.267 1.9977 -0.3384 0.1280 10116TIP3 H284972 8.155 0.425 14.176 0.6293 -0.5178 -0.3126 10117TIP3 OH284973 1.858 3.635 8.083 0.0662 -0.1345 0.1844 10117TIP3 H184974 1.923 3.592 8.138 1.5201 -1.0360 -2.1027 10117TIP3 H284975 1.907 3.662 8.005 -2.0789 0.1238 -1.1505 10118TIP3 OH284976 10.357 5.430 7.971 -0.1885 -0.1278 -0.7230 10118TIP3 H184977 10.411 5.496 7.929 -1.2967 1.4415 0.2119 10118TIP3 H284978 10.420 5.370 8.012 0.9093 1.8924 0.7192 10119TIP3 OH284979 1.094 2.783 10.295 -0.2249 -0.2921 -0.6768 10119TIP3 H184980 1.094 2.878 10.306 0.9579 -0.2689 -0.8121 10119TIP3 H284981 1.001 2.761 10.286 -0.7634 0.5441 1.8343 10120TIP3 OH284982 5.375 7.638 10.536 0.0221 -0.3976 0.5523 10120TIP3 H184983 5.379 7.567 10.472 -1.9830 0.3652 -0.4869 10120TIP3 H284984 5.465 7.672 10.539 0.3610 -1.0317 -1.1969 10121TIP3 OH284985 8.424 10.081 10.661 -0.0490 -0.1444 0.4631 10121TIP3 H184986 8.348 10.138 10.649 -0.4837 -0.8593 -0.2806 10121TIP3 H284987 8.441 10.044 10.574 1.1188 -0.0405 0.6282 10122TIP3 OH284988 2.899 10.467 10.910 0.1711 0.1450 -0.5029 10122TIP3 H184989 2.880 10.404 10.979 -0.6026 0.3496 -0.5208 10122TIP3 H284990 2.994 10.460 10.896 0.5944 1.0629 1.5146 10123TIP3 OH284991 3.918 6.422 9.824 0.1821 -0.2931 -0.2007 10123TIP3 H184992 3.995 6.443 9.877 -1.6365 0.9082 2.1604 10123TIP3 H284993 3.873 6.505 9.813 -0.9260 -1.0040 -1.3245 10124TIP3 OH284994 6.361 7.932 7.646 0.5671 0.4747 -0.4422 10124TIP3 H184995 6.272 7.908 7.622 -0.2584 2.8726 0.0089 10124TIP3 H284996 6.383 8.006 7.590 2.2818 -0.0016 -0.4790 10125TIP3 OH284997 2.268 1.556 14.495 0.3845 -0.3506 0.7890 10125TIP3 H184998 2.234 1.490 14.555 2.1583 -1.6558 0.4324 10125TIP3 H284999 2.354 1.579 14.531 0.5425 0.4491 -0.0731 10126TIP3 OH285000 1.534 0.859 15.051 0.0812 -0.0673 0.0702 10126TIP3 H185001 1.455 0.805 15.039 0.1183 -0.1012 -0.0217 10126TIP3 H285002 1.603 0.795 15.067 0.2398 -0.0810 -0.6351 10127TIP3 OH285003 1.935 7.484 11.431 -0.7075 -0.7730 -0.4358 10127TIP3 H185004 1.865 7.549 11.430 -0.3047 -0.3380 -0.5437 10127TIP3 H285005 1.892 7.402 11.407 -1.3726 -0.7052 0.4540 10128TIP3 OH285006 11.081 7.927 13.758 -0.3420 0.0961 0.0354 10128TIP3 H185007 11.172 7.914 13.729 -0.0147 1.4147 0.3864 10128TIP3 H285008 11.032 7.857 13.715 1.1778 -2.0830 1.6480 10129TIP3 OH285009 0.149 8.688 9.212 -0.1330 -0.1380 -0.1963 10129TIP3 H185010 0.077 8.693 9.276 0.5468 3.1890 0.5104 10129TIP3 H285011 0.225 8.722 9.260 1.3978 -1.4429 -1.6032 10130TIP3 OH285012 8.584 7.121 9.698 0.1385 0.2118 -0.2493 10130TIP3 H185013 8.623 7.126 9.611 -3.3076 1.0194 -1.8900 10130TIP3 H285014 8.509 7.062 9.689 -0.9661 1.1588 1.8633 10131TIP3 OH285015 4.816 10.302 13.664 -0.1081 0.0424 -0.3295 10131TIP3 H185016 4.869 10.243 13.717 -0.2036 -0.4220 -0.7304 10131TIP3 H285017 4.876 10.370 13.636 -0.2998 0.8893 1.2324 10132TIP3 OH285018 9.059 2.876 10.186 -0.2695 0.2998 -0.5497 10132TIP3 H185019 9.037 2.847 10.274 -1.0226 1.3274 -0.3689 10132TIP3 H285020 9.042 2.800 10.130 -0.2072 -0.2242 0.1381 10133TIP3 OH285021 11.331 3.808 14.395 -0.6597 -0.1442 -0.5866 10133TIP3 H185022 11.322 3.795 14.489 1.1461 -0.2745 -0.3981 10133TIP3 H285023 11.314 3.721 14.357 -2.1487 0.0689 -0.4868 10134TIP3 OH285024 2.109 0.786 14.688 0.1580 0.4167 -0.7280 10134TIP3 H185025 2.101 0.863 14.744 0.9952 -0.1088 0.1483 10134TIP3 H285026 2.121 0.713 14.749 -0.3233 -0.3784 -1.5506 10135TIP3 OH285027 0.093 0.301 8.184 0.2398 -1.0115 -0.0377 10135TIP3 H185028 0.001 0.296 8.157 -0.4696 1.9495 1.3810 10135TIP3 H285029 0.093 0.269 8.275 0.9305 -2.3240 -0.4691 10136TIP3 OH285030 4.366 3.173 12.205 0.3029 -0.7375 -0.2696 10136TIP3 H185031 4.355 3.217 12.121 -0.4252 -0.5745 -0.0915 10136TIP3 H285032 4.459 3.186 12.227 -0.1030 1.7019 0.2968 10137TIP3 OH285033 7.323 2.195 13.813 -0.2111 -0.1069 -0.1595 10137TIP3 H185034 7.346 2.210 13.905 0.5811 -1.1426 -0.1685 10137TIP3 H285035 7.252 2.256 13.796 1.1325 1.7498 0.5005 10138TIP3 OH285036 0.332 10.504 13.559 -0.1288 -0.1442 0.0148 10138TIP3 H185037 0.369 10.540 13.479 0.2904 -0.9479 -0.1707 10138TIP3 H285038 0.256 10.558 13.577 1.1847 1.6191 0.4713 10139TIP3 OH285039 4.220 2.323 10.799 -0.3071 -0.2522 0.1910 10139TIP3 H185040 4.197 2.338 10.891 -0.4095 -0.5711 0.2190 10139TIP3 H285041 4.172 2.389 10.750 -0.8762 -0.5817 0.2989 10140TIP3 OH285042 4.204 6.123 14.617 0.3998 -0.3269 0.3503 10140TIP3 H185043 4.240 6.159 14.698 0.1265 0.2562 0.2223 10140TIP3 H285044 4.252 6.167 14.548 -1.3348 1.3834 0.1508 10141TIP3 OH285045 0.553 8.285 13.772 0.1360 0.0638 0.0015 10141TIP3 H185046 0.550 8.350 13.842 0.2494 1.6739 -1.3933 10141TIP3 H285047 0.500 8.325 13.702 0.4134 -1.2584 -0.9926 10142TIP3 OH285048 0.904 4.064 9.648 -0.0363 -0.1826 0.0527 10142TIP3 H185049 0.927 4.006 9.720 0.7700 -0.8484 -0.7300 10142TIP3 H285050 0.964 4.138 9.656 0.3334 -0.4563 -0.1793 10143TIP3 OH285051 11.385 5.928 11.007 -0.0783 -0.0187 0.5588 10143TIP3 H185052 11.461 5.895 11.055 0.1998 -0.9280 -0.4663 10143TIP3 H285053 11.421 5.967 10.928 -0.5607 1.1753 0.8883 10144TIP3 OH285054 0.575 10.292 9.804 0.2001 0.3066 -0.2000 10144TIP3 H185055 0.647 10.252 9.755 -0.5098 -0.3857 -0.7081 10144TIP3 H285056 0.512 10.221 9.816 -1.0961 1.2623 -1.1120 10145TIP3 OH285057 4.904 11.224 7.240 0.2109 0.2621 -0.1619 10145TIP3 H185058 4.957 11.179 7.174 -1.6973 -0.0347 -1.5700 10145TIP3 H285059 4.853 11.155 7.282 -0.1843 0.7150 0.1216 10146TIP3 OH285060 2.238 11.303 9.147 0.1513 -0.1778 -0.4604 10146TIP3 H185061 2.224 11.213 9.176 -1.5286 0.5952 1.4036 10146TIP3 H285062 2.333 11.314 9.147 0.3404 -1.5915 0.4980 10147TIP3 OH285063 10.007 2.493 14.642 0.1026 -0.1544 -0.0074 10147TIP3 H185064 10.084 2.480 14.698 1.7908 -1.2456 -2.4005 10147TIP3 H285065 9.960 2.410 14.647 -1.2214 0.6332 1.7381 10148TIP3 OH285066 9.883 6.755 10.901 0.2180 0.7073 -0.1923 10148TIP3 H185067 9.900 6.738 10.809 0.0068 0.6848 -0.2286 10148TIP3 H285068 9.790 6.734 10.913 0.6069 -0.8092 0.3800 10149TIP3 OH285069 4.437 5.755 8.125 0.0739 -0.0907 -0.0631 10149TIP3 H185070 4.390 5.677 8.097 -2.2822 0.7373 1.2786 10149TIP3 H285071 4.524 5.723 8.151 -0.2066 -1.9343 -1.2457 10150TIP3 OH285072 1.490 2.297 8.807 0.6858 0.0700 0.2528 10150TIP3 H185073 1.513 2.362 8.741 -0.2658 0.3358 0.1572 10150TIP3 H285074 1.442 2.347 8.873 -0.2646 -0.5684 0.0619 10151TIP3 OH285075 0.274 3.630 13.094 0.0515 -0.0481 -0.0444 10151TIP3 H185076 0.255 3.574 13.019 0.5486 -0.6594 0.2703 10151TIP3 H285077 0.320 3.572 13.155 -1.1732 0.1701 1.1387 10152TIP3 OH285078 7.459 3.158 7.678 -0.1266 0.4861 0.0629 10152TIP3 H185079 7.496 3.169 7.765 -0.4582 -1.1099 0.4252 10152TIP3 H285080 7.366 3.176 7.689 -0.3908 -0.9628 0.3230 10153TIP3 OH285081 2.116 10.775 10.770 0.3779 -0.1264 0.3456 10153TIP3 H185082 2.135 10.688 10.734 -0.2760 0.2434 -0.9570 10153TIP3 H285083 2.021 10.782 10.767 0.3685 0.2945 1.2979 10154TIP3 OH285084 10.102 5.268 10.835 0.2880 0.2874 0.9167 10154TIP3 H185085 10.174 5.240 10.777 -0.2125 -0.4933 0.6596 10154TIP3 H285086 10.037 5.198 10.827 -1.3538 1.8653 -0.3411 10155TIP3 OH285087 10.384 2.940 9.784 0.1693 -0.2490 -0.2768 10155TIP3 H185088 10.470 2.914 9.815 1.4125 3.8674 0.3278 10155TIP3 H285089 10.323 2.897 9.844 1.8309 -1.9061 0.3321 10156TIP3 OH285090 6.347 7.852 7.894 -0.7055 0.0222 0.2452 10156TIP3 H185091 6.282 7.785 7.872 -1.0040 0.3273 0.1874 10156TIP3 H285092 6.374 7.888 7.810 1.7785 -2.1338 -0.0108 10157TIP3 OH285093 6.892 7.189 12.987 -0.0615 0.0576 0.0550 10157TIP3 H185094 6.866 7.211 13.076 2.7966 -1.3001 1.3423 10157TIP3 H285095 6.832 7.120 12.961 -0.8466 0.3815 0.9514 10158TIP3 OH285096 0.318 4.144 9.022 -0.4835 -0.0229 -0.2587 10158TIP3 H185097 0.311 4.220 9.079 0.2499 -0.3333 0.2487 10158TIP3 H285098 0.384 4.088 9.062 -0.3521 -0.5090 -1.1113 10159TIP3 OH285099 11.406 4.368 11.722 -0.3197 0.3102 -0.3414 10159TIP3 H185100 11.391 4.282 11.762 1.2887 0.0164 -0.2911 10159TIP3 H285101 11.501 4.381 11.729 -0.2993 1.2798 -1.9855 10160TIP3 OH285102 0.799 0.433 8.831 -0.4421 -0.3112 0.3740 10160TIP3 H185103 0.833 0.447 8.743 -0.0814 0.8378 0.6784 10160TIP3 H285104 0.720 0.380 8.818 -0.0567 -0.6635 -0.5779 10161TIP3 OH285105 1.237 3.928 13.105 -0.1728 0.1509 0.0459 10161TIP3 H185106 1.156 3.944 13.154 0.1615 0.1942 0.5949 10161TIP3 H285107 1.234 3.991 13.033 -0.8964 -0.2353 -0.2633 10162TIP3 OH285108 10.343 0.637 7.825 -0.3011 -0.1264 -0.4759 10162TIP3 H185109 10.362 0.576 7.897 -1.0700 -1.5043 -1.3755 10162TIP3 H285110 10.269 0.689 7.857 0.5341 0.5375 0.4124 10163TIP3 OH285111 6.589 9.032 12.270 -0.5319 0.5334 0.0942 10163TIP3 H185112 6.683 9.015 12.264 -0.2741 1.1864 1.7871 10163TIP3 H285113 6.578 9.116 12.225 0.0660 1.4941 1.6585 10164TIP3 OH285114 10.310 7.999 12.946 -0.8763 -0.5395 -0.0896 10164TIP3 H185115 10.292 8.087 12.977 -2.1836 -0.6275 -0.5433 10164TIP3 H285116 10.330 8.009 12.853 -1.2512 -0.7319 -0.1960 10165TIP3 OH285117 7.761 3.224 13.593 0.5497 -0.1289 0.0202 10165TIP3 H185118 7.748 3.317 13.612 0.8296 0.0234 -0.5325 10165TIP3 H285119 7.854 3.216 13.572 0.6625 -0.6491 0.6935 10166TIP3 OH285120 8.791 4.890 11.390 -0.6112 0.0197 -0.0772 10166TIP3 H185121 8.867 4.920 11.439 -0.1418 0.0885 -0.8239 10166TIP3 H285122 8.784 4.952 11.317 0.8480 -2.0384 -2.1171 10167TIP3 OH285123 3.771 5.920 10.319 0.0115 0.6667 0.2948 10167TIP3 H185124 3.729 5.870 10.389 0.8058 1.5147 1.4049 10167TIP3 H285125 3.703 5.980 10.288 -0.0441 0.9952 1.0404 10168TIP3 OH285126 11.088 5.621 11.271 -0.4752 0.2313 0.5445 10168TIP3 H185127 11.054 5.574 11.194 -1.3658 0.7568 0.6019 10168TIP3 H285128 11.151 5.683 11.235 0.1822 -0.5026 0.3938 10169TIP3 OH285129 3.237 11.177 10.254 -1.0846 0.2432 -0.5720 10169TIP3 H185130 3.255 11.101 10.310 -3.3909 -0.4971 -0.7316 10169TIP3 H285131 3.181 11.233 10.308 0.4217 1.7724 -0.5353 10170TIP3 OH285132 5.813 5.694 9.251 -0.2903 0.1164 0.0040 10170TIP3 H185133 5.858 5.722 9.172 -1.1788 -2.4474 -1.5416 10170TIP3 H285134 5.720 5.701 9.230 -0.5567 -2.3366 0.0395 10171TIP3 OH285135 8.203 7.826 10.347 -0.1673 0.1552 0.5965 10171TIP3 H185136 8.128 7.885 10.356 -0.9661 -0.9164 1.1068 10171TIP3 H285137 8.278 7.885 10.337 -0.9031 1.2588 1.3727 10172TIP3 OH285138 2.800 10.047 11.731 -0.5821 -0.0350 -0.4775 10172TIP3 H185139 2.820 10.055 11.638 -0.5426 -3.2217 -0.8529 10172TIP3 H285140 2.731 10.111 11.747 -0.5824 0.5859 -2.6862 10173TIP3 OH285141 1.642 3.901 12.074 -0.0084 0.2768 0.6191 10173TIP3 H185142 1.591 3.971 12.033 0.9663 0.5467 -0.1636 10173TIP3 H285143 1.646 3.926 12.167 -0.5670 0.6999 0.5318 10174TIP3 OH285144 2.933 8.082 7.905 -0.0842 -0.2219 -0.7354 10174TIP3 H185145 2.876 8.159 7.908 1.3749 0.8752 -0.3117 10174TIP3 H285146 2.930 8.055 7.813 0.0793 0.9076 -1.0970 10175TIP3 OH285147 2.275 9.401 8.559 -0.0744 0.3272 0.4479 10175TIP3 H185148 2.297 9.328 8.502 -0.3052 0.3516 0.3286 10175TIP3 H285149 2.290 9.368 8.648 0.1378 0.2417 0.3800 10176TIP3 OH285150 6.128 1.807 10.043 0.1911 -0.4226 0.0784 10176TIP3 H185151 6.220 1.810 10.070 0.9374 0.7925 -2.2978 10176TIP3 H285152 6.110 1.714 10.031 0.7532 -0.7542 1.6305 10177TIP3 OH285153 8.489 6.346 12.993 -0.0074 -0.7232 -0.0415 10177TIP3 H185154 8.482 6.411 12.924 -0.7935 -0.2404 0.4753 10177TIP3 H285155 8.494 6.397 13.074 -0.2748 -1.2974 0.3434 10178TIP3 OH285156 8.321 9.853 13.740 0.1526 0.3563 0.7735 10178TIP3 H185157 8.392 9.896 13.692 0.9869 0.0359 1.6885 10178TIP3 H285158 8.244 9.866 13.685 0.6690 1.7469 0.3260 10179TIP3 OH285159 3.509 5.154 8.137 -0.4697 0.1539 0.7580 10179TIP3 H185160 3.499 5.139 8.231 0.6735 1.2572 1.0908 10179TIP3 H285161 3.514 5.067 8.099 -0.7398 -0.3098 1.7480 10180TIP3 OH285162 4.486 0.552 14.587 0.0387 0.5159 -0.1637 10180TIP3 H185163 4.532 0.635 14.574 0.2806 0.4206 0.0807 10180TIP3 H285164 4.554 0.491 14.614 -0.0562 0.1126 -0.8201 10181TIP3 OH285165 2.976 5.675 11.069 0.0549 -0.8628 0.2290 10181TIP3 H185166 2.975 5.581 11.052 -0.8988 -0.5530 -1.6931 10181TIP3 H285167 2.917 5.685 11.144 -0.7797 -1.7045 -0.2758 10182TIP3 OH285168 1.707 1.046 7.575 -0.0577 0.3362 0.3623 10182TIP3 H185169 1.710 0.950 7.579 1.8408 0.3481 -0.1926 10182TIP3 H285170 1.786 1.071 7.528 -0.9999 2.1525 -0.3535 10183TIP3 OH285171 9.223 3.868 13.540 0.3856 0.2795 0.3762 10183TIP3 H185172 9.241 3.861 13.633 1.5493 1.2177 0.2579 10183TIP3 H285173 9.301 3.910 13.504 0.3460 -0.8509 -1.1586 10184TIP3 OH285174 5.050 2.093 8.848 -0.4584 0.0896 -0.3486 10184TIP3 H185175 5.022 2.038 8.775 0.9386 -2.8939 1.1827 10184TIP3 H285176 4.983 2.079 8.916 -0.2564 0.5565 -0.0455 10185TIP3 OH285177 8.049 9.870 15.267 0.1277 -0.0858 0.1934 10185TIP3 H185178 8.110 9.944 15.263 -1.0411 0.9316 0.6311 10185TIP3 H285179 8.017 9.871 15.357 0.1173 -1.1653 0.2134 10186TIP3 OH285180 0.048 8.178 8.008 0.4853 -0.5079 0.4602 10186TIP3 H185181 0.122 8.233 7.981 0.1696 -0.5416 -0.5228 10186TIP3 H285182 0.090 8.102 8.049 1.0621 -0.9272 -0.8355 10187TIP3 OH285183 6.789 6.884 11.605 -0.2470 -0.4338 0.1545 10187TIP3 H185184 6.749 6.808 11.648 0.0841 -0.6824 0.0327 10187TIP3 H285185 6.763 6.958 11.659 -0.5726 -0.6341 0.2785 10188TIP3 OH285186 6.777 0.809 12.265 0.2109 -0.1201 0.4185 10188TIP3 H185187 6.845 0.856 12.314 -0.3207 0.6857 0.4145 10188TIP3 H285188 6.725 0.765 12.332 1.7837 -2.2432 0.3183 10189TIP3 OH285189 9.276 4.767 9.759 -0.1337 0.0194 0.4362 10189TIP3 H185190 9.186 4.794 9.776 0.3211 2.6856 -0.9352 10189TIP3 H285191 9.281 4.757 9.664 1.2167 0.6987 0.4134 10190TIP3 OH285192 7.023 11.214 7.720 0.1369 -0.2849 0.2717 10190TIP3 H185193 6.996 11.161 7.645 0.4198 0.5371 -0.4252 10190TIP3 H285194 6.941 11.246 7.758 0.0136 0.0941 -0.2914 10191TIP3 OH285195 10.745 8.389 14.562 -0.0201 -0.9889 -0.1070 10191TIP3 H185196 10.762 8.295 14.560 -3.0452 -1.8119 2.9363 10191TIP3 H285197 10.803 8.423 14.630 -0.0929 -0.9959 -0.0408 10192TIP3 OH285198 6.083 9.021 14.052 -0.3297 -0.0633 0.1463 10192TIP3 H185199 6.043 9.090 14.105 -0.5923 -0.6147 0.6774 10192TIP3 H285200 6.047 8.940 14.087 0.5091 -0.5156 -0.0176 10193TIP3 OH285201 0.148 6.595 14.093 -0.1031 0.5895 0.0931 10193TIP3 H185202 0.072 6.538 14.081 0.6689 -0.2009 -1.3258 10193TIP3 H285203 0.120 6.680 14.060 -0.9162 0.7669 1.2075 10194TIP3 OH285204 3.925 2.795 14.014 0.4930 -0.1920 -0.2001 10194TIP3 H185205 3.922 2.707 14.051 -1.8213 0.4168 1.2735 10194TIP3 H285206 3.844 2.802 13.964 0.4856 1.2103 -0.0124 10195TIP3 OH285207 9.386 10.881 9.961 -0.0292 0.1621 0.2502 10195TIP3 H185208 9.301 10.910 9.994 0.1858 -1.9926 3.1636 10195TIP3 H285209 9.365 10.821 9.889 -0.9678 0.0089 0.6419 10196TIP3 OH285210 8.928 4.356 12.271 0.3330 -0.1743 -0.4549 10196TIP3 H185211 8.886 4.273 12.295 2.3154 -1.4201 -1.0542 10196TIP3 H285212 8.893 4.376 12.184 0.3107 -0.7066 -0.5715 10197TIP3 OH285213 4.934 3.088 12.805 0.1560 0.3855 -0.1780 10197TIP3 H185214 4.958 3.177 12.833 1.1039 -0.1307 0.7527 10197TIP3 H285215 4.970 3.080 12.717 -1.5169 1.5190 -1.0012 10198TIP3 OH285216 9.755 2.082 11.417 0.3476 -0.3739 -0.5216 10198TIP3 H185217 9.802 2.089 11.334 0.3839 -1.5692 -0.6271 10198TIP3 H285218 9.677 2.031 11.397 -1.4938 2.2890 -0.5091 10199TIP3 OH285219 10.605 0.901 11.280 0.0256 0.3244 -0.0482 10199TIP3 H185220 10.620 0.953 11.200 -0.5871 0.6799 0.0607 10199TIP3 H285221 10.516 0.868 11.271 0.0219 0.2059 0.4033 10200TIP3 OH285222 10.683 0.085 8.449 -0.3709 0.3029 0.3254 10200TIP3 H185223 10.656 0.112 8.537 0.5178 1.0387 0.3860 10200TIP3 H285224 10.654 -0.006 8.442 -0.4021 0.2160 1.4004 10201TIP3 OH285225 0.263 3.209 9.953 -0.4101 0.0667 -0.3584 10201TIP3 H185226 0.198 3.261 9.905 1.2248 1.4987 -1.1061 10201TIP3 H285227 0.295 3.145 9.888 0.1114 0.4663 -0.5035 10202TIP3 OH285228 3.579 3.326 12.707 -0.3107 0.0533 0.2377 10202TIP3 H185229 3.613 3.300 12.621 0.5198 0.1463 0.5285 10202TIP3 H285230 3.525 3.403 12.689 1.0573 0.9994 -0.0402 10203TIP3 OH285231 5.882 7.151 7.953 -0.4450 0.5337 0.7262 10203TIP3 H185232 5.961 7.126 8.000 0.6995 1.7497 -0.4425 10203TIP3 H285233 5.892 7.245 7.937 -1.1509 0.3410 -1.1847 10204TIP3 OH285234 9.894 9.176 11.743 -0.2887 -0.2047 -0.5525 10204TIP3 H185235 9.874 9.083 11.754 0.5764 -0.4652 -1.0261 10204TIP3 H285236 9.986 9.177 11.715 -0.6768 0.7178 -1.8959 10205TIP3 OH285237 7.525 4.222 12.641 0.2046 -0.3014 0.2993 10205TIP3 H185238 7.560 4.302 12.681 0.4831 -1.1338 1.8436 10205TIP3 H285239 7.581 4.207 12.565 2.7739 -1.0910 2.1835 10206TIP3 OH285240 4.806 0.143 11.099 0.1692 0.2295 -0.3720 10206TIP3 H185241 4.877 0.098 11.144 1.0199 0.9060 -1.0051 10206TIP3 H285242 4.842 0.165 11.013 -0.7990 0.5921 -0.6966 10207TIP3 OH285243 4.857 3.549 10.619 0.2938 0.0877 0.5653 10207TIP3 H185244 4.819 3.462 10.604 -3.0700 1.8718 -3.2175 10207TIP3 H285245 4.905 3.569 10.539 1.1169 1.6710 1.4016 10208TIP3 OH285246 1.423 1.926 11.560 0.3232 -0.4082 -0.0073 10208TIP3 H185247 1.483 1.994 11.528 0.6783 -1.1779 -1.0450 10208TIP3 H285248 1.380 1.965 11.637 -0.6140 1.5639 -1.4486 10209TIP3 OH285249 6.015 6.333 8.927 0.7466 0.3569 0.5553 10209TIP3 H185250 5.971 6.414 8.902 0.2259 -0.2032 -0.4011 10209TIP3 H285251 6.098 6.361 8.964 1.3513 1.2950 -1.3746 10210TIP3 OH285252 9.652 2.820 14.127 0.0643 0.5359 0.5994 10210TIP3 H185253 9.685 2.829 14.037 -0.6839 -1.9583 0.0114 10210TIP3 H285254 9.705 2.882 14.177 0.3631 2.1700 -1.5670 10211TIP3 OH285255 3.594 7.361 10.412 -0.0062 0.2096 -0.2075 10211TIP3 H185256 3.626 7.444 10.378 0.0397 -0.5417 -2.1507 10211TIP3 H285257 3.668 7.300 10.400 -0.6885 -0.5504 -0.7244 10212TIP3 OH285258 6.440 8.818 9.747 0.2868 -0.5220 0.6531 10212TIP3 H185259 6.453 8.723 9.750 1.4880 -0.3640 0.8333 10212TIP3 H285260 6.404 8.835 9.660 0.8354 -1.0611 0.3140 10213TIP3 OH285261 9.069 7.118 10.496 0.2659 -0.2070 -0.6631 10213TIP3 H185262 9.006 7.049 10.476 -0.5601 0.3800 -0.1517 10213TIP3 H285263 9.040 7.154 10.580 1.0346 0.3579 -0.6213 10214TIP3 OH285264 7.825 10.174 13.685 0.4568 0.4325 -0.6099 10214TIP3 H185265 7.850 10.232 13.756 -0.2725 1.2585 -0.9990 10214TIP3 H285266 7.885 10.195 13.614 1.3514 -0.5727 -0.1748 10215TIP3 OH285267 7.444 1.026 11.799 -0.2012 -0.0810 0.1337 10215TIP3 H185268 7.520 1.069 11.760 0.2772 -0.6730 0.4045 10215TIP3 H285269 7.405 1.094 11.855 -0.0799 0.3296 -0.2728 10216TIP3 OH285270 5.621 0.261 8.213 -0.4415 -0.0196 -0.6663 10216TIP3 H185271 5.662 0.341 8.179 0.5640 -0.0968 0.3186 10216TIP3 H285272 5.528 0.284 8.223 -0.1600 1.0347 -0.3745 10217TIP3 OH285273 11.128 7.448 11.351 -0.1097 0.0303 0.0924 10217TIP3 H185274 11.067 7.510 11.311 -1.4144 -1.4221 -0.2233 10217TIP3 H285275 11.084 7.418 11.430 -0.6527 -2.3651 -1.0505 10218TIP3 OH285276 1.412 6.484 8.435 -0.3704 0.0349 0.3872 10218TIP3 H185277 1.500 6.521 8.441 0.9652 -2.4007 -1.9897 10218TIP3 H285278 1.385 6.502 8.345 -2.3654 0.7360 1.0769 10219TIP3 OH285279 10.834 2.036 7.473 -0.4711 -0.0510 -0.0421 10219TIP3 H185280 10.788 2.061 7.393 1.0985 1.8612 -0.4411 10219TIP3 H285281 10.827 2.112 7.530 1.2014 -0.0891 0.2868 10220TIP3 OH285282 1.794 11.238 9.998 -0.2098 0.4866 0.1872 10220TIP3 H185283 1.856 11.191 9.943 0.9297 1.7255 0.3653 10220TIP3 H285284 1.743 11.291 9.937 1.1725 1.9965 0.2629 10221TIP3 OH285285 4.769 2.242 14.391 -0.7079 -0.0946 0.0408 10221TIP3 H185286 4.777 2.290 14.309 1.8546 0.4551 0.5042 10221TIP3 H285287 4.756 2.151 14.364 -1.1399 0.2391 -0.9322 10222TIP3 OH285288 6.867 0.215 8.181 0.3914 -0.0685 0.0617 10222TIP3 H185289 6.883 0.288 8.240 0.0893 0.6419 -0.7218 10222TIP3 H285290 6.954 0.182 8.158 0.7092 1.8475 -1.7919 10223TIP3 OH285291 11.097 3.028 14.653 0.5207 -0.8480 0.0345 10223TIP3 H185292 11.064 3.031 14.743 2.4618 1.1417 0.7405 10223TIP3 H285293 11.109 2.934 14.636 -0.5810 -1.3111 1.5397 10224TIP3 OH285294 8.882 0.206 9.445 -0.3453 0.1604 -0.1738 10224TIP3 H185295 8.882 0.268 9.518 0.1109 -0.2537 0.1873 10224TIP3 H285296 8.916 0.256 9.371 -2.0087 0.9557 -0.4492 10225TIP3 OH285297 2.759 6.612 8.563 -0.0542 -0.2215 0.4802 10225TIP3 H185298 2.764 6.702 8.529 -1.1514 0.2887 1.6010 10225TIP3 H285299 2.799 6.617 8.650 -0.7553 -0.6592 0.8342 10226TIP3 OH285300 8.472 4.019 8.328 -0.0533 -0.1335 0.0698 10226TIP3 H185301 8.551 4.004 8.379 0.3043 -0.7588 -0.6509 10226TIP3 H285302 8.472 3.950 8.262 -0.4798 0.6665 -0.7968 10227TIP3 OH285303 3.765 6.756 13.267 0.7300 0.2899 -0.6696 10227TIP3 H185304 3.786 6.779 13.176 -0.7983 -0.2755 -1.1831 10227TIP3 H285305 3.850 6.754 13.311 1.5979 -0.4553 -2.3195 10228TIP3 OH285306 1.954 2.895 8.267 -0.1018 0.0555 0.3176 10228TIP3 H185307 2.044 2.863 8.270 0.4458 1.5823 0.7953 10228TIP3 H285308 1.956 2.979 8.313 -2.1907 -0.8088 2.1707 10229TIP3 OH285309 2.627 10.840 10.624 0.1735 0.2735 0.2145 10229TIP3 H185310 2.665 10.766 10.672 -0.6499 -0.2302 0.1266 10229TIP3 H285311 2.537 10.846 10.657 -0.0971 0.5602 -0.5357 10230TIP3 OH285312 1.344 11.324 7.764 -0.3603 -0.4162 -0.3608 10230TIP3 H185313 1.427 11.321 7.716 -0.8795 -1.1413 -1.2310 10230TIP3 H285314 1.335 11.416 7.789 1.8630 -0.6834 1.8423 10231TIP3 OH285315 0.603 4.832 9.059 -0.4773 -0.3296 0.1262 10231TIP3 H185316 0.523 4.786 9.035 -0.0885 -2.4027 2.4000 10231TIP3 H285317 0.601 4.834 9.155 1.6429 0.5967 0.1922 10232TIP3 OH285318 4.903 7.362 12.495 -0.0142 -0.7669 -0.3185 10232TIP3 H185319 4.996 7.362 12.518 -0.5903 -1.2786 2.3992 10232TIP3 H285320 4.881 7.270 12.481 0.1343 -0.5324 -2.3391 10233TIP3 OH285321 3.923 3.698 9.346 0.5135 -0.0421 0.5430 10233TIP3 H185322 3.908 3.690 9.251 0.9865 -0.5431 0.5030 10233TIP3 H285323 3.930 3.792 9.361 -1.5345 0.1628 0.4007 10234TIP3 OH285324 7.486 4.535 8.709 -0.1155 0.8849 -0.3634 10234TIP3 H185325 7.452 4.517 8.622 -0.9003 2.2037 -0.3585 10234TIP3 H285326 7.512 4.449 8.744 -2.4057 -0.0378 -0.7945 10235TIP3 OH285327 10.419 10.029 13.537 -0.3166 -0.1432 -0.3517 10235TIP3 H185328 10.390 9.959 13.597 -1.1331 -0.5263 -1.1674 10235TIP3 H285329 10.479 10.082 13.590 -0.6383 -0.7481 0.6623 10236TIP3 OH285330 10.254 8.968 14.029 -0.6040 0.0665 0.1066 10236TIP3 H185331 10.194 8.985 13.957 -0.0859 -1.7064 -0.8062 10236TIP3 H285332 10.200 8.970 14.107 -1.7958 -1.0600 -0.6536 10237TIP3 OH285333 8.638 5.945 14.024 -0.4851 0.2797 0.6059 10237TIP3 H185334 8.569 5.937 14.090 -0.3460 0.0141 0.7194 10237TIP3 H285335 8.650 6.039 14.013 -0.3958 0.3235 1.0785 10238TIP3 OH285336 4.890 1.179 7.848 0.0339 -0.6194 0.5404 10238TIP3 H185337 4.911 1.231 7.770 1.6612 -1.1152 0.6230 10238TIP3 H285338 4.974 1.145 7.878 -0.1584 1.5396 4.0097 10239TIP3 OH285339 0.645 5.282 9.985 -0.2253 0.2362 -0.3084 10239TIP3 H185340 0.569 5.224 9.979 -0.0233 -0.2246 1.1289 10239TIP3 H285341 0.711 5.231 10.032 0.7023 0.9133 -0.8325 10240TIP3 OH285342 10.614 11.195 10.554 -0.4589 -0.0170 0.7669 10240TIP3 H185343 10.580 11.182 10.466 0.6373 0.9844 0.1663 10240TIP3 H285344 10.590 11.116 10.601 0.3189 -1.2892 -0.8836 10241TIP3 OH285345 10.407 5.909 10.233 -0.2465 -0.2066 -0.1739 10241TIP3 H185346 10.465 5.840 10.265 -0.6390 -0.3269 0.2844 10241TIP3 H285347 10.324 5.895 10.279 -0.0151 1.1903 0.7349 10242TIP3 OH285348 1.704 10.891 11.737 -0.3280 0.1576 0.0671 10242TIP3 H185349 1.774 10.843 11.692 0.3742 -0.4716 1.7634 10242TIP3 H285350 1.743 10.975 11.759 -0.1251 -0.1447 0.8995 10243TIP3 OH285351 0.678 2.592 12.423 0.2109 -0.6365 0.2301 10243TIP3 H185352 0.740 2.597 12.496 -0.0818 -0.7815 0.4924 10243TIP3 H285353 0.616 2.664 12.440 0.1206 -0.6953 0.1470 10244TIP3 OH285354 7.949 6.154 9.760 0.1803 0.1026 -0.0677 10244TIP3 H185355 7.940 6.210 9.838 -1.1431 0.9840 -0.8154 10244TIP3 H285356 7.973 6.069 9.795 -0.6250 0.4156 1.3554 10245TIP3 OH285357 6.207 4.133 13.567 -0.9546 -0.7364 -0.0128 10245TIP3 H185358 6.256 4.174 13.637 -1.2083 1.0135 -0.7932 10245TIP3 H285359 6.115 4.139 13.595 -0.9991 -0.6899 -0.1663 10246TIP3 OH285360 6.131 2.549 8.460 -0.2755 -0.3760 -0.6648 10246TIP3 H185361 6.039 2.532 8.484 -0.7576 2.2871 -0.3481 10246TIP3 H285362 6.154 2.477 8.402 -2.3589 -1.4679 -0.2381 10247TIP3 OH285363 3.617 3.992 10.309 0.2831 -0.0048 -0.2297 10247TIP3 H185364 3.701 3.948 10.318 0.4118 -0.1647 -1.8374 10247TIP3 H285365 3.573 3.944 10.239 -0.5787 0.9215 -0.3437 10248TIP3 OH285366 7.828 2.457 10.673 0.4269 -0.2136 0.3756 10248TIP3 H185367 7.764 2.455 10.745 1.8717 2.2221 1.8303 10248TIP3 H285368 7.913 2.461 10.716 1.2860 3.5184 -1.3163 10249TIP3 OH285369 9.862 7.370 9.944 -0.6227 -0.1363 -0.4718 10249TIP3 H185370 9.848 7.447 9.999 0.1436 -0.9205 0.8748 10249TIP3 H285371 9.836 7.296 9.999 1.9196 -1.0998 -0.4176 10250TIP3 OH285372 0.592 3.568 12.661 -0.0612 0.4611 0.2055 10250TIP3 H185373 0.686 3.554 12.672 -0.0663 0.0569 -0.2040 10250TIP3 H285374 0.580 3.662 12.670 0.8215 0.9288 -2.5615 10251TIP3 OH285375 1.295 3.999 13.849 -0.2821 0.6564 -0.9220 10251TIP3 H185376 1.352 4.074 13.867 -0.1811 0.2336 0.6950 10251TIP3 H285377 1.332 3.958 13.772 1.8040 0.2351 0.2349 10252TIP3 OH285378 4.539 6.739 8.239 0.2569 -0.4293 -0.1004 10252TIP3 H185379 4.629 6.717 8.216 1.1715 0.5251 2.2842 10252TIP3 H285380 4.511 6.668 8.298 -0.7872 -1.0120 -1.2511 10253TIP3 OH285381 5.473 0.555 14.038 -0.5390 0.4224 0.1144 10253TIP3 H185382 5.545 0.502 14.070 -1.2716 -0.9548 -0.3937 10253TIP3 H285383 5.512 0.638 14.013 0.9185 -0.3837 -0.3844 10254TIP3 OH285384 6.185 7.510 8.146 -0.4638 -0.4763 -0.1508 10254TIP3 H185385 6.149 7.590 8.107 1.9109 0.6859 -0.1353 10254TIP3 H285386 6.111 7.472 8.194 -1.2719 2.7599 1.4732 10255TIP3 OH285387 4.541 4.898 8.398 -0.0652 0.3075 0.2093 10255TIP3 H185388 4.525 4.960 8.326 0.8126 -0.0877 -0.3461 10255TIP3 H285389 4.626 4.858 8.377 -1.4685 -2.5699 -0.5663 10256TIP3 OH285390 7.959 0.282 9.660 -0.1713 -0.6804 0.1923 10256TIP3 H185391 7.918 0.197 9.673 1.6697 -1.2478 3.5110 10256TIP3 H285392 7.931 0.334 9.736 0.8116 0.7663 -0.3849 10257TIP3 OH285393 0.923 4.686 10.865 0.8404 -0.1330 -1.0130 10257TIP3 H185394 0.837 4.675 10.906 1.0499 2.3469 0.2770 10257TIP3 H285395 0.978 4.620 10.908 0.1156 -0.1973 -0.1508 10258TIP3 OH285396 9.964 5.116 13.063 0.2750 0.3012 -0.1601 10258TIP3 H185397 9.889 5.166 13.030 0.2915 0.7289 0.4454 10258TIP3 H285398 9.981 5.051 12.995 -2.1585 -1.3984 0.7599 10259TIP3 OH285399 6.104 1.100 7.583 0.0360 -0.2398 0.7931 10259TIP3 H185400 6.099 1.106 7.679 0.9986 0.0597 0.8284 10259TIP3 H285401 6.022 1.057 7.558 -1.0391 1.2662 1.5978 10260TIP3 OH285402 9.415 1.476 13.150 -0.0521 0.0942 0.0302 10260TIP3 H185403 9.348 1.544 13.148 1.0105 1.1747 -2.0471 10260TIP3 H285404 9.427 1.458 13.243 -0.4966 2.6635 0.6766 10261TIP3 OH285405 8.345 0.748 13.718 -0.1063 -0.2808 -0.2193 10261TIP3 H185406 8.424 0.735 13.665 -0.0046 -1.8410 0.2561 10261TIP3 H285407 8.279 0.779 13.656 1.0824 1.9470 -0.4657 10262TIP3 OH285408 6.582 11.514 7.946 -0.1011 -0.4043 0.1806 10262TIP3 H185409 6.568 11.494 7.853 0.7845 -1.5819 0.2791 10262TIP3 H285410 6.519 11.458 7.992 -0.1279 -0.2698 0.3059 10263TIP3 OH285411 3.578 9.006 11.923 0.0291 0.3974 -0.1558 10263TIP3 H185412 3.673 9.017 11.919 0.3650 -1.8202 0.4768 10263TIP3 H285413 3.561 8.930 11.868 -1.1195 -0.4891 1.3581 10264TIP3 OH285414 6.671 0.554 9.634 -0.0229 0.2876 -0.1447 10264TIP3 H185415 6.746 0.573 9.691 -0.1309 0.6152 -0.1091 10264TIP3 H285416 6.702 0.486 9.574 1.4174 2.7350 -2.3580 10265TIP3 OH285417 5.846 3.576 9.704 0.6673 -0.2216 -0.2277 10265TIP3 H185418 5.916 3.587 9.769 -0.7573 0.6022 1.2479 10265TIP3 H285419 5.826 3.483 9.707 -0.2191 -0.0185 1.5018 10266TIP3 OH285420 7.766 10.025 13.437 0.4243 0.0778 0.4733 10266TIP3 H185421 7.696 9.962 13.453 -0.4897 0.9164 -0.0562 10266TIP3 H285422 7.767 10.080 13.515 0.6053 -0.0423 0.5544 10267TIP3 OH285423 4.460 8.253 10.425 -0.2107 0.4825 0.7685 10267TIP3 H185424 4.505 8.226 10.345 -2.0835 1.2303 -0.6044 10267TIP3 H285425 4.517 8.224 10.496 2.0931 0.8588 -0.8460 10268TIP3 OH285426 1.208 4.271 7.906 0.2516 -0.1474 0.4812 10268TIP3 H185427 1.182 4.204 7.842 -1.1850 1.6383 -0.9180 10268TIP3 H285428 1.302 4.280 7.894 0.1178 -0.3338 -0.9372 10269TIP3 OH285429 4.652 7.210 8.919 0.1873 0.1649 0.2455 10269TIP3 H185430 4.747 7.223 8.927 0.1871 -0.6787 1.9796 10269TIP3 H285431 4.619 7.218 9.008 -1.1545 -1.1820 -0.0973 10270TIP3 OH285432 0.724 3.250 12.102 -0.0680 -0.4591 -0.3133 10270TIP3 H185433 0.785 3.191 12.146 -0.5989 0.1010 1.2155 10270TIP3 H285434 0.697 3.201 12.024 4.6834 0.4223 -2.9220 10271TIP3 OH285435 2.882 1.193 7.549 -0.5036 -0.4795 0.2517 10271TIP3 H185436 2.973 1.167 7.562 -0.4552 -0.3051 0.2759 10271TIP3 H285437 2.838 1.167 7.630 -0.2100 0.5776 0.7832 10272TIP3 OH285438 0.883 8.438 8.539 0.2298 -0.1410 0.0572 10272TIP3 H185439 0.964 8.456 8.491 0.8287 -0.9664 0.7310 10272TIP3 H285440 0.818 8.422 8.470 1.4751 -3.1169 -0.5844 10273TIP3 OH285441 1.620 6.249 9.669 0.1666 0.4860 -0.0327 10273TIP3 H185442 1.704 6.246 9.625 1.0955 -0.3236 1.7043 10273TIP3 H285443 1.578 6.165 9.648 0.0275 0.6489 -0.4200 10274TIP3 OH285444 2.658 7.191 10.047 0.0490 -0.3820 -0.1837 10274TIP3 H185445 2.583 7.137 10.073 -0.5689 0.3472 -0.4066 10274TIP3 H285446 2.662 7.182 9.952 0.8877 -1.2203 -0.0870 10275TIP3 OH285447 6.121 11.534 10.542 0.2844 -0.7186 0.8007 10275TIP3 H185448 6.173 11.612 10.525 1.4048 -1.6645 -0.2684 10275TIP3 H285449 6.074 11.553 10.623 -1.0946 1.8844 -0.5052 10276TIP3 OH285450 5.925 4.766 9.463 0.3490 0.2787 -0.0436 10276TIP3 H185451 5.848 4.816 9.489 1.6610 2.2500 0.3109 10276TIP3 H285452 5.927 4.773 9.368 -0.8785 -1.3564 -0.2203 10277TIP3 OH285453 5.322 1.292 14.469 -0.5017 -0.4909 -0.4760 10277TIP3 H185454 5.295 1.282 14.378 0.0257 1.2172 -0.8547 10277TIP3 H285455 5.416 1.275 14.469 -0.7567 -2.1170 0.0773 10278TIP3 OH285456 5.542 10.533 8.702 -0.2606 0.9765 0.0443 10278TIP3 H185457 5.535 10.628 8.689 3.1083 1.3328 -0.2820 10278TIP3 H285458 5.606 10.524 8.773 -0.3924 -1.0612 -0.0444 10279TIP3 OH285459 10.066 1.683 8.235 -0.0781 0.0906 0.1439 10279TIP3 H185460 10.153 1.724 8.234 0.3819 -0.8147 -1.1966 10279TIP3 H285461 10.014 1.736 8.175 0.7931 -1.6675 -2.3769 10280TIP3 OH285462 0.763 10.839 9.530 0.2850 0.0010 -0.3356 10280TIP3 H185463 0.806 10.846 9.445 1.9917 -0.0436 0.4715 10280TIP3 H285464 0.834 10.854 9.594 -1.2483 1.8168 1.0776 10281TIP3 OH285465 6.304 5.847 11.067 0.3554 0.0192 -0.6232 10281TIP3 H185466 6.243 5.895 11.012 -0.7178 -0.9913 -0.3382 10281TIP3 H285467 6.283 5.875 11.156 -0.8291 -1.5323 -0.3787 10282TIP3 OH285468 5.864 11.317 9.773 -0.4872 0.8568 0.1266 10282TIP3 H185469 5.958 11.297 9.776 -0.1164 2.3595 -0.8001 10282TIP3 H285470 5.825 11.256 9.836 1.1175 0.2912 0.6244 10283TIP3 OH285471 10.620 10.343 9.723 -0.4180 -0.0302 0.3466 10283TIP3 H185472 10.612 10.357 9.818 2.2940 -1.5346 0.8940 10283TIP3 H285473 10.574 10.418 9.685 0.1569 1.7807 2.8824 10284TIP3 OH285474 6.789 10.403 13.332 1.0561 0.4463 0.1711 10284TIP3 H185475 6.869 10.378 13.285 2.1234 1.7042 1.2370 10284TIP3 H285476 6.729 10.432 13.263 2.9574 3.2674 -0.4704 10285TIP3 OH285477 3.392 4.472 12.590 -0.1080 -0.3561 0.2430 10285TIP3 H185478 3.353 4.504 12.672 0.1456 2.1534 -0.5514 10285TIP3 H285479 3.442 4.395 12.616 -2.0070 -1.0922 2.0187 10286TIP3 OH285480 4.627 6.461 8.070 0.0726 0.2006 0.0098 10286TIP3 H185481 4.536 6.433 8.057 -0.2065 1.0904 0.0303 10286TIP3 H285482 4.654 6.416 8.150 -0.8275 1.0541 0.8220 10287TIP3 OH285483 9.998 10.502 22.410 0.0387 0.0723 -0.0305 10287TIP3 H185484 9.920 10.536 22.454 -0.1365 -0.7569 0.3207 10287TIP3 H285485 9.970 10.418 22.372 0.8023 -0.3347 0.2733 10288TIP3 OH285486 6.072 7.536 10.598 -0.0166 -0.1179 0.3452 10288TIP3 H185487 6.042 7.614 10.551 -0.4268 -1.4652 -1.7604 10288TIP3 H285488 6.005 7.521 10.665 0.0730 1.3114 0.7861 10289TIP3 OH285489 7.387 4.677 13.932 -0.7125 0.3695 0.6226 10289TIP3 H185490 7.332 4.638 13.864 -1.0587 -0.5900 1.4230 10289TIP3 H285491 7.476 4.669 13.900 -0.7131 -1.6966 1.0278 10290TIP3 OH285492 3.540 3.042 9.643 -0.1279 -0.4978 -0.2483 10290TIP3 H185493 3.498 3.093 9.575 -1.5996 -1.4269 -0.0944 10290TIP3 H285494 3.478 2.971 9.661 0.4019 -0.5187 1.7499 10291TIP3 OH285495 9.341 1.511 12.740 0.3452 0.0978 0.0229 10291TIP3 H185496 9.329 1.458 12.818 0.0969 -0.2235 -0.2315 10291TIP3 H285497 9.326 1.451 12.667 1.0882 0.2669 -0.2784 10292TIP3 OH285498 1.627 7.917 9.862 -0.4213 -0.3161 -0.2172 10292TIP3 H185499 1.589 7.835 9.894 -1.5228 -0.3648 -1.5774 10292TIP3 H285500 1.577 7.938 9.783 1.1606 0.6182 -1.0235 10293TIP3 OH285501 4.674 3.149 20.685 -0.1893 0.6219 -0.3682 10293TIP3 H185502 4.663 3.209 20.611 -1.7241 1.6448 0.6298 10293TIP3 H285503 4.631 3.193 20.758 1.4705 -0.2524 1.2273 10294TIP3 OH285504 9.430 3.623 8.849 -0.0775 0.1544 0.1077 10294TIP3 H185505 9.477 3.657 8.773 0.8629 4.1885 2.1727 10294TIP3 H285506 9.491 3.561 8.889 0.2242 -0.5138 -1.3408 10295TIP3 OH285507 0.998 2.880 12.845 -0.4236 0.1267 0.5944 10295TIP3 H185508 0.939 2.875 12.920 -1.5345 -1.4993 -0.3361 10295TIP3 H285509 1.064 2.813 12.862 -1.6006 -1.3972 -0.5858 10296TIP3 OH285510 2.159 0.090 7.771 0.3384 -0.1693 0.0291 10296TIP3 H185511 2.224 0.021 7.761 -0.6383 -0.9224 -1.5245 10296TIP3 H285512 2.125 0.105 7.683 0.1789 1.9921 0.3959 10297TIP3 OH285513 5.952 10.858 13.265 -0.0024 0.0198 0.3721 10297TIP3 H185514 5.859 10.875 13.284 -0.0968 -0.2222 0.1325 10297TIP3 H285515 5.993 10.850 13.352 -0.1796 0.2559 0.4806 10298TIP3 OH285516 6.190 5.587 8.823 0.2974 0.6715 -0.2504 10298TIP3 H185517 6.180 5.654 8.756 1.6783 -0.7223 -1.9298 10298TIP3 H285518 6.173 5.505 8.778 -0.8378 -0.2189 1.6343 10299TIP3 OH285519 7.248 7.716 11.978 0.0798 -0.1982 -0.3343 10299TIP3 H185520 7.230 7.795 11.926 1.4746 -0.3624 -1.1364 10299TIP3 H285521 7.328 7.738 12.026 0.8076 -1.3177 -1.0051 10300TIP3 OH285522 11.196 6.080 11.559 -0.7910 0.0179 0.0841 10300TIP3 H185523 11.206 6.152 11.497 -0.3538 0.5230 0.7213 10300TIP3 H285524 11.285 6.049 11.573 -1.0681 -1.2734 -0.8972 10301TIP3 OH285525 6.074 8.356 14.257 0.3231 -0.3553 -0.0547 10301TIP3 H185526 6.156 8.404 14.244 0.1892 -0.0793 0.1150 10301TIP3 H285527 6.080 8.282 14.197 0.8155 -0.4887 0.1532 10302TIP3 OH285528 4.273 5.643 11.390 -0.7584 0.2076 0.0521 10302TIP3 H185529 4.263 5.729 11.431 -0.6992 -0.0911 0.7020 10302TIP3 H285530 4.209 5.643 11.319 -0.0852 1.1496 -0.5663 10303TIP3 OH285531 2.299 6.936 0.360 0.2731 -0.3953 0.2258 10303TIP3 H185532 2.308 7.025 0.325 -2.5880 0.4477 1.3418 10303TIP3 H285533 2.304 6.947 0.455 0.2300 -1.4953 0.3694 10304TIP3 OH285534 1.226 9.376 7.318 0.5580 0.0546 0.1941 10304TIP3 H185535 1.160 9.369 7.387 -0.4516 1.2860 -0.6038 10304TIP3 H285536 1.212 9.298 7.265 -1.6351 1.2039 -1.0703 10305TIP3 OH285537 0.497 5.695 10.827 -0.2815 -0.3259 -0.2572 10305TIP3 H185538 0.499 5.600 10.825 1.6195 -0.3947 1.4691 10305TIP3 H285539 0.436 5.716 10.898 -1.0228 -0.2142 -0.9097 10306TIP3 OH285540 8.661 2.157 13.531 0.1111 0.4189 -0.0965 10306TIP3 H185541 8.674 2.153 13.626 -1.2182 2.5397 0.2503 10306TIP3 H285542 8.737 2.207 13.499 0.4528 -0.1180 -0.1332 10307TIP3 OH285543 8.100 1.403 10.820 0.5072 0.0407 0.2174 10307TIP3 H185544 8.038 1.333 10.799 0.6351 0.3018 -1.1373 10307TIP3 H285545 8.045 1.478 10.842 0.3041 0.3227 -1.1491 10308TIP3 OH285546 3.582 0.478 9.292 0.0865 -0.0042 0.8195 10308TIP3 H185547 3.505 0.532 9.275 1.6665 2.2255 0.4068 10308TIP3 H285548 3.657 0.533 9.270 1.8445 -2.1872 0.9059 10309TIP3 OH285549 3.858 0.986 9.891 -0.7143 0.1950 -0.2905 10309TIP3 H185550 3.779 1.018 9.933 -0.5569 -1.0789 1.0468 10309TIP3 H285551 3.834 0.977 9.799 -2.6798 -1.7223 0.3279 10310TIP3 OH285552 0.475 9.605 8.687 -0.2045 -0.2259 -0.3620 10310TIP3 H185553 0.471 9.698 8.708 1.1523 -0.1644 -0.3285 10310TIP3 H285554 0.450 9.600 8.594 -1.2060 0.0456 -0.1250 10311TIP3 OH285555 10.336 3.723 13.314 0.1689 -0.5433 0.5447 10311TIP3 H185556 10.279 3.653 13.284 1.5198 -1.2767 -0.4198 10311TIP3 H285557 10.337 3.713 13.410 -0.1954 -1.4147 0.4702 10312TIP3 OH285558 8.896 8.736 12.679 -0.4111 -0.2552 0.3229 10312TIP3 H185559 8.901 8.664 12.616 0.4058 -1.0130 1.2251 10312TIP3 H285560 8.933 8.700 12.760 2.2116 1.8126 0.2027 10313TIP3 OH285561 6.639 8.152 14.078 0.1512 -0.3050 -0.3384 10313TIP3 H185562 6.635 8.098 13.999 -0.4794 -0.1845 -0.3981 10313TIP3 H285563 6.714 8.118 14.127 -1.2275 -2.4458 0.4787 10314TIP3 OH285564 9.140 4.295 12.399 -0.4329 0.0686 0.2262 10314TIP3 H185565 9.165 4.381 12.431 0.2148 0.4294 -1.1507 10314TIP3 H285566 9.073 4.312 12.333 0.2857 -0.3948 -0.6444 10315TIP3 OH285567 0.640 0.022 13.113 0.3382 0.0465 0.0216 10315TIP3 H185568 0.573 0.045 13.177 -0.3230 1.7047 -1.1828 10315TIP3 H285569 0.615 0.070 13.034 2.1227 -0.4926 -0.9290 10316TIP3 OH285570 9.902 11.393 13.549 -0.0947 0.1932 -0.1186 10316TIP3 H185571 9.878 11.337 13.623 -3.6274 0.1032 -1.1790 10316TIP3 H285572 9.921 11.331 13.478 1.0565 0.3337 0.0378 10317TIP3 OH285573 9.329 10.501 9.223 -0.7147 0.4476 0.0299 10317TIP3 H185574 9.406 10.548 9.253 -0.2418 -1.1665 1.4911 10317TIP3 H285575 9.339 10.498 9.127 1.3363 -0.1791 0.2125 10318TIP3 OH285576 6.150 0.339 8.759 -0.2383 0.3891 0.1592 10318TIP3 H185577 6.229 0.392 8.759 1.1341 -1.4802 -1.1746 10318TIP3 H285578 6.160 0.282 8.682 -2.2530 -0.8085 0.7073 10319TIP3 OH285579 8.017 4.082 13.441 0.0388 0.4006 0.1092 10319TIP3 H185580 8.092 4.066 13.384 1.7188 1.1676 1.9739 10319TIP3 H285581 7.960 4.140 13.390 1.9409 1.8700 -0.4725 10320TIP3 OH285582 3.687 6.917 11.491 -0.5885 0.0258 0.6098 10320TIP3 H185583 3.687 6.912 11.396 -1.1327 1.4312 0.5134 10320TIP3 H285584 3.599 6.947 11.514 0.2717 2.2378 1.3484 10321TIP3 OH285585 4.621 9.403 12.448 0.0917 -0.0872 -0.2885 10321TIP3 H185586 4.616 9.460 12.371 1.5412 1.1594 0.4780 10321TIP3 H285587 4.697 9.347 12.432 -1.4331 -2.0296 -1.1188 10322TIP3 OH285588 11.510 9.237 8.954 -0.1555 0.4475 -0.1946 10322TIP3 H185589 11.523 9.161 8.898 0.0474 -0.1914 0.6973 10322TIP3 H285590 11.437 9.285 8.914 0.3982 0.3514 -1.3359 10323TIP3 OH285591 10.236 0.441 13.212 -0.6581 0.2434 -0.1347 10323TIP3 H185592 10.240 0.535 13.229 -0.6350 0.4897 -1.4531 10323TIP3 H285593 10.149 0.414 13.244 0.2220 0.2011 2.5163 10324TIP3 OH285594 6.837 0.384 8.856 -0.1377 -0.2685 -0.3620 10324TIP3 H185595 6.777 0.366 8.784 0.2050 -0.0053 -0.7187 10324TIP3 H285596 6.859 0.297 8.891 0.4394 -0.4624 -1.1879 10325TIP3 OH285597 11.036 4.168 8.894 -0.0728 -0.3087 0.1025 10325TIP3 H185598 11.072 4.236 8.951 -1.2395 1.5018 -1.2438 10325TIP3 H285599 10.952 4.145 8.934 -1.1063 1.2900 -1.0474 10326TIP3 OH285600 8.182 7.244 11.814 -0.0417 0.2032 -0.1110 10326TIP3 H185601 8.273 7.223 11.831 0.0964 0.4134 -0.5686 10326TIP3 H285602 8.165 7.324 11.864 0.4544 1.0089 -1.1903 10327TIP3 OH285603 2.411 0.786 9.586 -0.1234 0.0907 0.3837 10327TIP3 H185604 2.352 0.819 9.518 1.8625 0.1236 -1.4338 10327TIP3 H285605 2.425 0.694 9.563 0.5947 0.1121 0.7222 10328TIP3 OH285606 3.197 8.165 10.641 0.1183 -0.3794 0.0710 10328TIP3 H185607 3.191 8.071 10.657 0.6691 -0.5689 -0.7470 10328TIP3 H285608 3.116 8.186 10.595 1.0148 -0.9469 -1.8859 10329TIP3 OH285609 1.976 4.326 8.400 0.2349 0.3702 0.9044 10329TIP3 H185610 1.909 4.261 8.422 -0.2481 0.3014 -0.6971 10329TIP3 H285611 1.960 4.348 8.309 1.9117 0.9531 0.7117 10330TIP3 OH285612 4.295 3.822 11.436 0.0177 0.2140 -0.0939 10330TIP3 H185613 4.294 3.814 11.340 -0.3336 0.3375 -0.1038 10330TIP3 H285614 4.243 3.900 11.453 -1.3147 -0.7156 0.2766 10331TIP3 OH285615 5.358 10.837 10.220 0.0788 0.0020 -0.1078 10331TIP3 H185616 5.410 10.826 10.141 -0.8981 -0.0195 -0.7718 10331TIP3 H285617 5.376 10.759 10.272 0.2333 -0.3029 -0.6119 10332TIP3 OH285618 3.756 4.111 14.635 0.7159 -0.2795 -0.1595 10332TIP3 H185619 3.814 4.140 14.706 0.4937 1.1723 -0.5280 10332TIP3 H285620 3.781 4.165 14.561 -1.2356 0.5518 -0.2705 10333TIP3 OH285621 7.755 11.198 9.644 -0.2211 0.2811 0.3252 10333TIP3 H185622 7.745 11.243 9.560 0.9129 1.7135 0.9127 10333TIP3 H285623 7.850 11.190 9.656 -0.2575 2.0446 2.4053 10334TIP3 OH285624 9.658 8.194 13.215 0.5289 0.4469 0.4473 10334TIP3 H185625 9.658 8.282 13.177 -0.0378 1.1501 1.9929 10334TIP3 H285626 9.721 8.199 13.287 0.4256 -0.4013 0.6107 10335TIP3 OH285627 6.059 9.430 11.099 -0.3424 0.3191 0.5943 10335TIP3 H185628 6.059 9.351 11.154 -2.1946 0.2519 0.5461 10335TIP3 H285629 6.152 9.448 11.085 0.1635 -2.3435 -0.0940 10336TIP3 OH285630 9.374 3.427 9.993 0.1144 -0.9910 -0.3480 10336TIP3 H185631 9.343 3.427 9.903 -1.2268 0.4212 0.0720 10336TIP3 H285632 9.444 3.492 9.995 -1.1241 0.3811 -0.0125 10337TIP3 OH285633 10.967 5.885 11.581 0.4525 0.6034 -0.5689 10337TIP3 H185634 11.052 5.926 11.569 0.6924 0.0990 -0.6407 10337TIP3 H285635 10.962 5.866 11.675 0.8815 -0.3307 -0.7237 10338TIP3 OH285636 0.062 7.087 8.933 -0.3814 0.8162 -0.4178 10338TIP3 H185637 -0.012 7.030 8.912 -0.2555 0.3413 0.3817 10338TIP3 H285638 0.132 7.056 8.876 0.0437 -0.6482 0.8216 10339TIP3 OH285639 5.755 10.715 13.044 -0.2955 0.4853 -0.2042 10339TIP3 H185640 5.665 10.723 13.076 -0.1084 -0.0849 0.4790 10339TIP3 H285641 5.808 10.704 13.123 0.5072 1.8177 -0.5115 10340TIP3 OH285642 10.830 1.002 15.576 -0.1609 -0.4557 -0.1425 10340TIP3 H185643 10.755 0.960 15.534 0.3091 -1.1793 -0.2930 10340TIP3 H285644 10.807 1.007 15.668 -0.3625 -0.7570 -0.1752 10341TIP3 OH285645 5.478 7.252 10.209 -0.7321 0.2989 -0.1194 10341TIP3 H185646 5.425 7.251 10.130 -2.9111 0.6037 1.2483 10341TIP3 H285647 5.518 7.165 10.211 -1.0907 0.0843 -1.2587 10342TIP3 OH285648 6.979 0.652 12.290 -0.1551 0.1758 0.6896 10342TIP3 H185649 6.918 0.708 12.242 1.1670 -0.2469 -1.6270 10342TIP3 H285650 7.056 0.707 12.303 0.4470 -0.5052 0.0665 10343TIP3 OH285651 5.010 9.535 8.464 -0.3407 1.1603 -0.0254 10343TIP3 H185652 5.068 9.596 8.418 -0.5160 2.3641 1.2652 10343TIP3 H285653 4.990 9.467 8.400 0.4632 2.0747 -1.2887 10344TIP3 OH285654 5.844 3.818 7.231 0.1644 -0.1433 0.2345 10344TIP3 H185655 5.825 3.822 7.324 0.7686 -0.4664 0.3775 10344TIP3 H285656 5.840 3.724 7.210 -0.1328 -0.0587 -0.1006 10345TIP3 OH285657 3.227 4.260 14.607 0.8583 -0.1192 -0.0276 10345TIP3 H185658 3.163 4.201 14.567 -0.6374 0.3457 1.5810 10345TIP3 H285659 3.308 4.243 14.559 0.6266 -3.8056 0.6137 10346TIP3 OH285660 4.015 7.231 13.968 0.8891 0.0004 0.2514 10346TIP3 H185661 4.110 7.241 13.962 0.8291 0.8179 0.5109 10346TIP3 H285662 3.983 7.258 13.882 0.9511 -1.2220 -0.1697 10347TIP3 OH285663 3.515 2.649 14.160 -0.6427 -0.3878 -0.2790 10347TIP3 H185664 3.489 2.742 14.161 0.4628 -0.0670 0.3854 10347TIP3 H285665 3.502 2.622 14.069 1.1111 1.0516 -1.0195 10348TIP3 OH285666 2.347 1.550 8.016 -0.4760 -0.5854 -0.3773 10348TIP3 H185667 2.252 1.539 8.017 -0.3278 -2.5777 -1.4312 10348TIP3 H285668 2.381 1.467 8.051 0.8599 -0.6531 -1.7148 10349TIP3 OH285669 0.344 11.013 10.951 -0.3425 -0.0872 -0.1413 10349TIP3 H185670 0.300 11.077 11.006 0.1102 1.5080 -1.5409 10349TIP3 H285671 0.280 10.991 10.883 -0.3524 -0.8326 0.0950 10350TIP3 OH285672 7.237 2.134 8.382 -0.2097 0.3765 0.3156 10350TIP3 H185673 7.217 2.047 8.416 0.8073 0.4288 1.1025 10350TIP3 H285674 7.167 2.153 8.320 0.1144 -1.4623 -0.6743 10351TIP3 OH285675 0.745 9.368 11.894 -0.4540 0.6981 0.1497 10351TIP3 H185676 0.837 9.364 11.918 -0.3944 -1.4513 -0.2571 10351TIP3 H285677 0.699 9.339 11.973 -0.5625 -1.1984 -0.5601 10352TIP3 OH285678 6.962 0.789 9.368 0.4676 -0.5681 0.2630 10352TIP3 H185679 7.039 0.819 9.416 0.5783 -0.7223 0.1840 10352TIP3 H285680 6.995 0.720 9.311 0.0283 -1.5887 1.2122 10353TIP3 OH285681 6.558 7.597 12.857 -0.3875 0.2019 -0.5832 10353TIP3 H185682 6.604 7.632 12.780 -1.0478 0.2990 -0.9451 10353TIP3 H285683 6.475 7.645 12.858 -0.6651 -0.2870 -0.2013 10354TIP3 OH285684 4.949 6.643 9.325 -0.6252 -0.5900 0.5761 10354TIP3 H185685 4.907 6.684 9.249 0.0723 0.3232 0.6739 10354TIP3 H285686 4.947 6.710 9.393 1.9778 -0.0959 0.2364 10355TIP3 OH285687 7.473 0.305 9.267 -0.2294 -0.3005 -0.0106 10355TIP3 H185688 7.435 0.364 9.202 -0.5751 -1.1971 -0.6396 10355TIP3 H285689 7.567 0.305 9.246 -0.3292 -0.5331 -0.4645 10356TIP3 OH285690 2.872 4.267 8.098 -0.2386 -0.0858 0.5230 10356TIP3 H185691 2.828 4.344 8.134 0.9410 1.2833 -0.8399 10356TIP3 H285692 2.805 4.225 8.044 -0.6807 0.3997 0.6800 10357TIP3 OH285693 10.869 10.701 10.261 -0.1708 0.3661 0.5436 10357TIP3 H185694 10.845 10.790 10.233 -0.0989 0.0538 -0.5927 10357TIP3 H285695 10.962 10.706 10.283 0.3160 0.2096 -1.2915 10358TIP3 OH285696 8.856 8.653 13.262 -0.7581 -0.5590 0.0065 10358TIP3 H185697 8.949 8.631 13.261 -0.7836 -0.7419 0.8030 10358TIP3 H285698 8.843 8.707 13.184 0.0583 -0.3570 -0.0005 10359TIP3 OH285699 8.283 5.619 11.353 0.2154 -0.1292 -0.5377 10359TIP3 H185700 8.266 5.570 11.434 -0.1741 0.8553 -0.0016 10359TIP3 H285701 8.197 5.651 11.326 0.5000 0.5716 -0.6565 10360TIP3 OH285702 6.376 1.142 10.093 0.3779 0.4061 0.0355 10360TIP3 H185703 6.459 1.095 10.102 1.9198 2.8826 -0.4265 10360TIP3 H285704 6.365 1.188 10.176 0.5760 1.7532 -0.6718 10361TIP3 OH285705 5.461 5.649 10.326 0.3917 0.0417 0.1686 10361TIP3 H185706 5.422 5.580 10.272 -2.8754 1.0380 1.0342 10361TIP3 H285707 5.489 5.604 10.405 0.9576 -0.6984 -0.4335 10362TIP3 OH285708 11.569 3.062 9.914 0.0454 -0.2882 0.0007 10362TIP3 H185709 11.541 3.108 9.993 -0.7070 0.1038 -0.4828 10362TIP3 H285710 11.604 3.131 9.857 -0.6982 -0.3619 -0.5606 10363TIP3 OH285711 0.979 3.286 14.868 0.0797 0.1047 0.4463 10363TIP3 H185712 0.959 3.263 14.959 -0.2524 -1.4069 0.0090 10363TIP3 H285713 1.067 3.251 14.853 -0.4144 -0.8950 -0.2139 10364TIP3 OH285714 9.228 9.589 14.214 -0.5764 0.1116 -0.2242 10364TIP3 H185715 9.206 9.652 14.145 -3.6774 -1.1932 -0.5706 10364TIP3 H285716 9.305 9.544 14.180 -1.2747 0.3633 -2.3076 10365TIP3 OH285717 5.411 1.762 10.717 -0.6609 0.1739 0.6145 10365TIP3 H185718 5.330 1.784 10.670 -0.4521 0.5510 0.4287 10365TIP3 H285719 5.449 1.690 10.667 0.5912 1.8643 -1.0031 10366TIP3 OH285720 5.462 11.241 9.387 -0.3346 -0.0808 -0.4407 10366TIP3 H185721 5.399 11.290 9.335 -1.9232 -0.9582 0.5634 10366TIP3 H285722 5.429 11.248 9.477 2.4744 1.6527 0.5942 10367TIP3 OH285723 3.397 7.200 12.197 -0.2871 -0.1016 -0.0716 10367TIP3 H185724 3.420 7.162 12.112 -1.4139 0.3242 -0.5774 10367TIP3 H285725 3.319 7.253 12.180 0.0340 0.7679 1.0393 10368TIP3 OH285726 8.661 10.542 12.548 -0.2965 0.1238 -0.1950 10368TIP3 H185727 8.702 10.511 12.467 0.5559 -0.1851 0.3458 10368TIP3 H285728 8.699 10.629 12.561 -2.5096 1.4013 -1.5884 10369TIP3 OH285729 2.033 6.395 10.382 0.2032 0.7729 -0.0739 10369TIP3 H185730 1.940 6.408 10.400 0.2545 1.0489 -0.0183 10369TIP3 H285731 2.078 6.433 10.458 0.3439 0.1975 0.1372 10370TIP3 OH285732 1.429 0.911 10.368 -0.8766 -0.2277 0.0149 10370TIP3 H185733 1.506 0.901 10.424 0.4989 0.9608 -1.5675 10370TIP3 H285734 1.441 0.995 10.325 -1.4879 -1.3649 -2.5682 10371TIP3 OH285735 1.604 8.156 10.012 -0.0905 0.4635 -0.2768 10371TIP3 H185736 1.695 8.137 10.035 -0.1909 1.0620 0.6767 10371TIP3 H285737 1.578 8.083 9.955 0.3429 -0.8302 1.1167 10372TIP3 OH285738 5.686 2.222 9.396 -0.9691 0.2329 0.4998 10372TIP3 H185739 5.622 2.224 9.467 -2.3437 0.3612 -0.6894 10372TIP3 H285740 5.750 2.289 9.419 -1.1369 -0.0410 1.8249 10373TIP3 OH285741 11.010 8.015 7.728 0.0513 0.6332 -0.1265 10373TIP3 H185742 10.956 8.025 7.651 -0.4157 1.3866 0.2883 10373TIP3 H285743 11.099 8.035 7.698 -0.0649 0.5248 -0.5469 10374TIP3 OH285744 11.597 2.721 10.753 0.0163 -0.0603 -0.4500 10374TIP3 H185745 11.628 2.635 10.725 -0.6351 -0.5490 0.2761 10374TIP3 H285746 11.510 2.704 10.790 -1.2044 1.2654 -2.5336 10375TIP3 OH285747 6.866 1.568 11.720 -0.4348 -0.2269 0.4174 10375TIP3 H185748 6.813 1.496 11.685 -0.0713 0.0028 -0.6334 10375TIP3 H285749 6.810 1.645 11.712 -0.3070 -0.1534 0.2139 10376TIP3 OH285750 10.263 7.832 10.885 -0.5179 -0.6707 -0.8768 10376TIP3 H185751 10.206 7.865 10.954 -1.1898 -0.4114 -1.5413 10376TIP3 H285752 10.344 7.883 10.893 -1.6431 1.4466 -2.0870 10377TIP3 OH285753 4.579 6.825 11.227 0.3602 -0.2016 -0.1194 10377TIP3 H185754 4.544 6.878 11.156 -0.7497 -0.5060 0.1727 10377TIP3 H285755 4.511 6.759 11.243 1.5631 -1.5342 -0.2732 10378TIP3 OH285756 2.661 0.607 13.817 -0.2115 0.0021 -0.2994 10378TIP3 H185757 2.711 0.688 13.823 0.4803 -0.4150 -0.3497 10378TIP3 H285758 2.674 0.578 13.726 -0.5883 -0.0799 -0.3276 10379TIP3 OH285759 9.223 10.029 7.598 -0.3655 0.3699 -0.1739 10379TIP3 H185760 9.269 10.093 7.544 -0.9189 1.0152 0.1108 10379TIP3 H285761 9.210 9.954 7.540 1.3503 0.0168 -0.1620 10380TIP3 OH285762 6.510 8.921 13.127 0.7104 -0.1525 -0.2558 10380TIP3 H185763 6.458 9.000 13.136 -1.6068 -1.6643 0.3846 10380TIP3 H285764 6.573 8.941 13.057 -1.4051 1.4308 -1.8267 10381TIP3 OH285765 7.448 2.210 11.192 0.3692 0.3140 0.3241 10381TIP3 H185766 7.380 2.237 11.254 1.2327 1.3171 0.8677 10381TIP3 H285767 7.441 2.273 11.120 0.4723 0.1825 0.1999 10382TIP3 OH285768 0.541 10.560 14.225 0.0927 -0.6762 -0.1122 10382TIP3 H185769 0.512 10.585 14.137 -1.3332 -0.0319 0.5100 10382TIP3 H285770 0.510 10.631 14.281 -1.4594 -2.3918 1.2971 10383TIP3 OH285771 8.279 0.198 10.476 -0.4307 0.1248 0.1390 10383TIP3 H185772 8.217 0.232 10.541 0.1687 1.8010 -0.1059 10383TIP3 H285773 8.223 0.166 10.405 -1.0484 0.5623 0.4137 10384TIP3 OH285774 9.302 8.409 11.979 -0.8010 -0.0377 -0.3137 10384TIP3 H185775 9.376 8.454 12.020 0.0536 -1.8107 0.2083 10384TIP3 H285776 9.229 8.423 12.040 -1.1417 2.2723 -1.1483 10385TIP3 OH285777 9.718 1.602 13.365 -0.2783 0.2480 0.2507 10385TIP3 H185778 9.786 1.642 13.419 0.3111 -1.8284 1.1400 10385TIP3 H285779 9.641 1.598 13.423 -0.7955 1.3922 -0.3242 10386TIP3 OH285780 5.928 6.541 9.514 -0.3879 -0.3541 0.3012 10386TIP3 H185781 6.001 6.478 9.513 -1.2289 -1.3990 -1.4151 10386TIP3 H285782 5.876 6.517 9.591 -1.8600 -3.3071 -1.4215 10387TIP3 OH285783 8.081 2.346 11.197 -0.2705 -0.3671 0.1622 10387TIP3 H185784 8.068 2.347 11.292 0.2775 1.0641 0.2417 10387TIP3 H285785 8.004 2.389 11.162 1.0068 2.1932 0.2254 10388TIP3 OH285786 1.922 8.523 12.319 0.3476 -0.0927 -0.2270 10388TIP3 H185787 1.980 8.493 12.388 1.1255 1.6481 -0.0547 10388TIP3 H285788 1.973 8.512 12.238 0.7186 0.8836 -0.1406 10389TIP3 OH285789 4.075 11.353 7.730 -0.4571 -0.0790 -0.0094 10389TIP3 H185790 3.990 11.329 7.767 -0.6200 -1.0831 -0.9770 10389TIP3 H285791 4.069 11.325 7.638 0.9398 -0.2231 -0.0703 10390TIP3 OH285792 5.252 8.870 13.316 0.5905 -0.2950 -0.0233 10390TIP3 H185793 5.232 8.833 13.230 0.4827 0.1039 -0.1723 10390TIP3 H285794 5.302 8.802 13.360 -1.8258 -1.7052 0.6985 10391TIP3 OH285795 7.400 0.110 10.607 0.4560 -0.3190 0.4819 10391TIP3 H185796 7.410 0.201 10.636 2.0465 -0.2860 -0.0874 10391TIP3 H285797 7.470 0.097 10.543 -1.8095 -0.9098 -2.0674 10392TIP3 OH285798 6.811 7.749 10.733 0.0098 0.1200 0.4774 10392TIP3 H185799 6.780 7.829 10.774 1.0795 1.2960 -0.8976 10392TIP3 H285800 6.816 7.686 10.804 -2.0625 0.8735 1.3759 10393TIP3 OH285801 7.435 0.899 14.628 0.3853 0.2191 0.4475 10393TIP3 H185802 7.478 0.956 14.565 -0.0035 -1.3545 -1.3239 10393TIP3 H285803 7.507 0.860 14.678 1.1379 -1.7973 -1.9660 10394TIP3 OH285804 11.173 7.189 12.525 0.3187 0.1205 -0.1184 10394TIP3 H185805 11.162 7.101 12.490 -0.4560 0.1134 0.1300 10394TIP3 H285806 11.223 7.177 12.606 -1.0608 -0.2635 0.7003 10395TIP3 OH285807 7.054 9.514 11.461 -0.2757 0.2681 0.0183 10395TIP3 H185808 7.120 9.478 11.519 0.2091 -0.2751 -0.8603 10395TIP3 H285809 6.986 9.447 11.457 0.1075 -0.0738 -0.7435 10396TIP3 OH285810 10.004 10.377 14.789 0.3819 -0.2098 -0.2328 10396TIP3 H185811 9.944 10.444 14.823 0.4797 -0.6909 0.9165 10396TIP3 H285812 10.060 10.355 14.863 0.6511 -1.2308 -0.7231 10397TIP3 OH285813 10.364 6.477 14.334 0.1032 -0.2976 -0.1038 10397TIP3 H185814 10.394 6.540 14.268 -0.4701 -1.6510 -1.7232 10397TIP3 H285815 10.443 6.455 14.384 0.5252 0.8514 -0.2346 10398TIP3 OH285816 6.938 3.605 9.148 -0.3304 0.1007 0.6508 10398TIP3 H185817 7.012 3.665 9.135 -0.5655 -0.0572 -1.8401 10398TIP3 H285818 6.979 3.522 9.174 0.1749 0.6434 1.6337 10399TIP3 OH285819 11.470 10.148 9.500 -0.2472 0.3378 -0.1524 10399TIP3 H185820 11.419 10.115 9.427 1.2264 -1.2968 -0.5257 10399TIP3 H285821 11.483 10.072 9.557 1.7450 0.6467 -0.1030 10400TIP3 OH285822 7.057 4.034 14.828 -0.1933 0.1802 0.4146 10400TIP3 H185823 7.109 4.111 14.852 -1.9629 0.8413 2.4444 10400TIP3 H285824 6.968 4.068 14.816 -0.5142 -1.1611 -1.3871 10401TIP3 OH285825 10.851 10.698 10.997 -0.3413 0.0497 0.4724 10401TIP3 H185826 10.879 10.665 10.912 -1.9803 -0.4891 0.1046 10401TIP3 H285827 10.797 10.774 10.977 -4.2154 -2.4027 0.6174 10402TIP3 OH285828 6.734 9.581 11.345 -0.1476 -0.0013 -0.3740 10402TIP3 H185829 6.767 9.664 11.379 1.0349 -1.0194 1.1019 10402TIP3 H285830 6.686 9.543 11.417 -0.8435 -0.5355 -1.1047 10403TIP3 OH285831 1.399 3.731 11.760 0.3444 -0.1248 0.0873 10403TIP3 H185832 1.332 3.800 11.757 0.0151 -0.4443 -2.1623 10403TIP3 H285833 1.463 3.757 11.693 0.4863 -1.7230 -0.4417 10404TIP3 OH285834 0.227 3.627 8.145 -0.3946 -0.5299 0.3500 10404TIP3 H185835 0.268 3.544 8.172 -1.2803 -1.2866 -0.5246 10404TIP3 H285836 0.293 3.693 8.161 1.0238 -1.6524 -0.5929 10405TIP3 OH285837 5.434 8.141 8.539 0.0372 -0.3389 -0.0483 10405TIP3 H185838 5.381 8.113 8.614 0.2424 -0.6445 -0.0178 10405TIP3 H285839 5.384 8.113 8.462 -0.3061 0.2119 -0.0340 10406TIP3 OH285840 4.515 6.857 8.569 -0.2736 -0.3165 -0.6671 10406TIP3 H185841 4.432 6.902 8.551 -0.1595 0.4282 0.5652 10406TIP3 H285842 4.489 6.766 8.584 -0.5972 -0.5514 -2.3899 10407TIP3 OH285843 4.929 6.803 13.797 -0.1150 -0.1969 0.1602 10407TIP3 H185844 4.930 6.823 13.703 0.8076 -0.7498 0.0344 10407TIP3 H285845 4.972 6.879 13.837 -1.0162 0.3061 0.2117 10408TIP3 OH285846 9.646 5.394 13.322 0.1801 -0.6171 0.5515 10408TIP3 H185847 9.660 5.383 13.416 1.0525 -0.8841 0.4038 10408TIP3 H285848 9.560 5.356 13.306 0.5074 -1.6251 1.0707 10409TIP3 OH285849 11.487 6.610 9.163 0.4171 0.0349 0.0533 10409TIP3 H185850 11.555 6.660 9.208 1.4022 -1.8347 0.7484 10409TIP3 H285851 11.466 6.539 9.224 -4.2987 2.0704 1.2601 10410TIP3 OH285852 6.879 8.361 13.359 -0.5284 -0.8445 -0.5246 10410TIP3 H185853 6.812 8.379 13.292 -0.4396 1.2983 -0.1151 10410TIP3 H285854 6.943 8.432 13.348 -0.5178 -0.4391 1.7937 10411TIP3 OH285855 5.979 2.715 11.048 -0.4929 -0.6117 0.6151 10411TIP3 H185856 6.044 2.754 11.106 0.3810 -0.9436 -0.1042 10411TIP3 H285857 6.031 2.682 10.974 -1.4251 -1.3632 0.2811 10412TIP3 OH285858 9.962 3.885 9.788 0.5784 -0.6343 0.4463 10412TIP3 H185859 10.041 3.832 9.801 0.4412 -0.7992 0.6159 10412TIP3 H285860 9.993 3.975 9.794 1.0817 -0.6598 -1.4407 10413TIP3 OH285861 6.963 7.876 9.431 0.2557 -0.0745 0.2674 10413TIP3 H185862 6.924 7.964 9.432 -2.7251 -1.2947 2.1943 10413TIP3 H285863 7.049 7.890 9.391 -1.0441 3.2817 -1.8452 10414TIP3 OH285864 6.848 7.826 12.805 -0.4567 -0.1131 -0.2263 10414TIP3 H185865 6.777 7.849 12.865 -0.1819 0.7198 -0.2043 10414TIP3 H285866 6.809 7.763 12.745 -0.6060 -1.3801 1.1200 10415TIP3 OH285867 0.132 10.080 8.212 0.4822 0.2513 -0.3609 10415TIP3 H185868 0.056 10.062 8.268 -0.5015 -0.1203 -1.7619 10415TIP3 H285869 0.127 10.174 8.195 -0.1366 0.1007 -1.0764 10416TIP3 OH285870 2.851 4.515 7.509 0.0620 -0.2900 0.0482 10416TIP3 H185871 2.932 4.565 7.497 0.4955 -1.3991 -2.2464 10416TIP3 H285872 2.793 4.547 7.440 -0.5405 -1.2480 0.1011 10417TIP3 OH285873 6.677 2.854 7.878 -0.1263 0.1859 -0.3229 10417TIP3 H185874 6.732 2.926 7.909 0.2095 0.3352 -1.2357 10417TIP3 H285875 6.705 2.839 7.788 0.6855 -1.9370 0.2118 10418TIP3 OH285876 9.359 1.074 11.463 0.0774 0.1619 0.4757 10418TIP3 H185877 9.292 1.066 11.395 0.9256 -0.2075 -0.3382 10418TIP3 H285878 9.438 1.037 11.423 1.0266 1.5059 1.0335 10419TIP3 OH285879 4.477 10.680 12.591 -0.0856 0.3718 -0.2604 10419TIP3 H185880 4.572 10.691 12.589 0.0731 -0.9287 -0.5497 10419TIP3 H285881 4.452 10.670 12.499 -0.3735 -0.2362 -0.1199 10420TIP3 OH285882 5.569 1.970 13.713 -0.2155 -0.0007 -0.4414 10420TIP3 H185883 5.626 1.993 13.640 1.4054 -1.0566 0.4298 10420TIP3 H285884 5.575 2.046 13.772 -0.3199 0.2140 -0.7046 10421TIP3 OH285885 5.989 10.700 11.130 -0.0262 -0.1227 0.2627 10421TIP3 H185886 6.071 10.727 11.089 -0.1920 -0.4520 -0.2884 10421TIP3 H285887 5.974 10.611 11.098 -1.5469 0.5849 -1.1271 10422TIP3 OH285888 5.715 2.607 15.345 -0.6193 -0.1900 0.4284 10422TIP3 H185889 5.740 2.602 15.253 -0.0848 -0.8450 0.6037 10422TIP3 H285890 5.726 2.700 15.367 -3.0145 0.4665 -0.7631 10423TIP3 OH285891 0.867 3.127 13.161 -0.3965 0.5540 0.6278 10423TIP3 H185892 0.856 3.135 13.066 1.5156 0.1834 0.3433 10423TIP3 H285893 0.889 3.035 13.175 0.5377 0.8577 1.2751 10424TIP3 OH285894 8.862 5.783 14.587 0.1014 -0.4415 -0.0194 10424TIP3 H185895 8.933 5.814 14.643 -0.2384 0.7612 -0.2160 10424TIP3 H285896 8.785 5.833 14.616 -0.4938 -1.1637 -0.3183 10425TIP3 OH285897 9.062 3.752 9.816 0.0137 -0.4701 -0.3025 10425TIP3 H185898 9.058 3.778 9.908 -0.8640 0.1225 -0.5047 10425TIP3 H285899 8.987 3.794 9.775 0.5013 -0.5737 -1.3366 10426TIP3 OH285900 2.038 5.487 13.820 -0.4379 -0.1436 0.1513 10426TIP3 H185901 1.980 5.563 13.807 -2.3732 -1.4992 0.3652 10426TIP3 H285902 2.125 5.525 13.833 -1.4386 2.0686 0.8879 10427TIP3 OH285903 1.770 9.535 9.031 -0.5013 0.1334 0.4378 10427TIP3 H185904 1.831 9.462 9.044 0.2932 0.4813 -1.1951 10427TIP3 H285905 1.815 9.595 8.973 -1.5218 1.5106 1.0105 10428TIP3 OH285906 1.543 2.929 11.602 -0.2485 0.2068 -0.5867 10428TIP3 H185907 1.564 2.856 11.661 -1.4783 0.4766 0.2161 10428TIP3 H285908 1.577 2.902 11.517 1.9009 -0.0495 0.2695 10429TIP3 OH285909 0.405 6.066 7.340 0.6253 0.0624 0.1252 10429TIP3 H185910 0.370 6.115 7.414 2.3803 2.2772 -0.3950 10429TIP3 H285911 0.498 6.057 7.359 0.6028 -1.9676 -0.4689 10430TIP3 OH285912 5.575 10.259 8.150 0.3437 0.0044 0.4051 10430TIP3 H185913 5.506 10.193 8.150 -0.3570 0.6365 -1.6182 10430TIP3 H285914 5.636 10.229 8.082 0.6929 0.7541 0.3783 10431TIP3 OH285915 9.278 2.321 8.113 0.2043 -0.4664 0.4057 10431TIP3 H185916 9.241 2.379 8.180 -2.3851 -2.7464 1.1686 10431TIP3 H285917 9.367 2.353 8.099 -0.4792 2.5190 2.0311 10432TIP3 OH285918 10.837 1.219 8.895 -1.1777 -0.0728 -0.6737 10432TIP3 H185919 10.853 1.188 8.984 -0.2764 -0.5536 -0.9955 10432TIP3 H285920 10.753 1.179 8.871 0.4127 -3.2914 -1.4633 10433TIP3 OH285921 5.014 2.799 9.853 0.2798 -0.2951 0.4035 10433TIP3 H185922 4.961 2.740 9.800 0.1600 0.7054 -0.6201 10433TIP3 H285923 5.090 2.820 9.798 0.7411 -0.1529 1.0821 10434TIP3 OH285924 5.280 1.198 7.174 0.2534 0.4879 -0.2687 10434TIP3 H185925 5.254 1.107 7.164 -1.3986 1.0487 -1.3996 10434TIP3 H285926 5.359 1.206 7.120 -0.0050 -0.1097 -0.7517 10435TIP3 OH285927 6.892 10.718 13.555 0.2845 0.2987 0.2760 10435TIP3 H185928 6.798 10.733 13.566 0.0826 -0.4145 -0.4223 10435TIP3 H285929 6.919 10.784 13.492 -0.0564 -0.4535 -0.6790 10436TIP3 OH285930 8.446 9.740 7.078 -0.0018 -0.5301 0.5173 10436TIP3 H185931 8.427 9.655 7.118 -1.3832 -0.0154 1.0282 10436TIP3 H285932 8.362 9.766 7.039 0.3133 0.7585 0.6821 10437TIP3 OH285933 10.307 0.039 10.229 0.1098 0.4602 -0.0949 10437TIP3 H185934 10.216 0.018 10.208 -0.2908 -0.1401 1.9598 10437TIP3 H285935 10.302 0.121 10.279 0.5002 -0.2614 1.1961 10438TIP3 OH285936 4.530 7.502 11.700 0.1951 -0.9229 0.4035 10438TIP3 H185937 4.615 7.510 11.744 0.5270 -1.8920 -0.0188 10438TIP3 H285938 4.507 7.409 11.709 0.1715 -1.1059 -1.2317 10439TIP3 OH285939 4.427 6.202 11.950 0.1665 -0.1127 0.1180 10439TIP3 H185940 4.349 6.148 11.939 -0.6448 0.4883 2.3047 10439TIP3 H285941 4.437 6.210 12.045 2.6954 0.1386 -0.1059 10440TIP3 OH285942 8.012 5.342 11.072 -0.6035 -0.5079 -0.4078 10440TIP3 H185943 8.095 5.369 11.033 -0.7544 -0.4851 -0.7124 10440TIP3 H285944 8.033 5.325 11.164 -0.3537 -0.0617 -0.3773 10441TIP3 OH285945 5.812 4.468 12.234 -0.2674 -0.0998 0.0814 10441TIP3 H185946 5.812 4.527 12.310 -1.0811 -0.7192 0.5839 10441TIP3 H285947 5.885 4.498 12.180 -0.8967 1.6083 0.1271 10442TIP3 OH285948 8.150 2.826 8.496 -0.0351 -0.0690 0.1847 10442TIP3 H185949 8.245 2.818 8.508 0.1838 0.7238 -0.8668 10442TIP3 H285950 8.115 2.742 8.526 0.8985 -0.0538 1.4248 10443TIP3 OH285951 7.556 2.578 14.318 0.5843 0.1773 -0.1336 10443TIP3 H185952 7.470 2.536 14.317 0.6195 -0.1320 -3.6546 10443TIP3 H285953 7.537 2.672 14.314 0.3732 0.1075 -0.9707 10444TIP3 OH285954 3.733 3.453 9.737 -0.0456 -0.2485 -0.0714 10444TIP3 H185955 3.732 3.485 9.647 1.6540 -1.4210 -0.5538 10444TIP3 H285956 3.812 3.491 9.775 0.4210 -1.4956 0.2431 10445TIP3 OH285957 4.684 9.471 13.147 -0.2590 -0.0635 -0.4155 10445TIP3 H185958 4.776 9.460 13.169 -0.0301 -0.5322 -1.5365 10445TIP3 H285959 4.679 9.453 13.053 -1.5021 -0.0976 -0.3639 10446TIP3 OH285960 7.884 4.443 10.187 0.2156 0.3816 -0.3180 10446TIP3 H185961 7.911 4.534 10.179 1.3401 -0.0154 -1.3656 10446TIP3 H285962 7.966 4.394 10.189 -0.3778 -0.6360 -0.1614 10447TIP3 OH285963 0.382 3.512 9.366 -0.3227 -0.0968 0.6002 10447TIP3 H185964 0.417 3.518 9.455 0.0888 0.6406 0.3866 10447TIP3 H285965 0.287 3.515 9.378 -0.3208 -1.3456 1.1146 10448TIP3 OH285966 7.874 3.400 11.928 -0.2814 0.4496 -0.5337 10448TIP3 H185967 7.832 3.397 12.014 1.2262 0.1031 0.2283 10448TIP3 H285968 7.911 3.488 11.922 0.1266 0.2757 -0.5747 10449TIP3 OH285969 5.082 5.030 13.109 -0.0033 -0.1727 0.0978 10449TIP3 H185970 4.987 5.025 13.098 -0.0917 1.8040 -0.5357 10449TIP3 H285971 5.098 4.996 13.198 -1.6056 1.5956 1.1439 10450TIP3 OH285972 11.368 1.112 11.656 0.5481 -0.4117 0.1937 10450TIP3 H185973 11.429 1.116 11.730 0.9052 0.1072 -0.1233 10450TIP3 H285974 11.424 1.102 11.579 0.1739 -1.0172 -0.0118 10451TIP3 OH285975 2.544 0.569 11.242 0.0840 0.4153 -0.2461 10451TIP3 H185976 2.488 0.501 11.203 1.3912 -0.8006 -0.0684 10451TIP3 H285977 2.502 0.651 11.216 -1.6345 -0.4395 -0.3401 10452TIP3 OH285978 5.973 7.175 9.857 0.3377 0.0250 0.5786 10452TIP3 H185979 6.018 7.107 9.908 -1.9286 -2.1039 -0.0484 10452TIP3 H285980 5.880 7.165 9.880 -0.1916 2.3247 -0.2807 10453TIP3 OH285981 1.257 5.721 7.728 -0.0064 0.1938 -0.5411 10453TIP3 H185982 1.272 5.627 7.730 -0.0426 0.1841 -0.7188 10453TIP3 H285983 1.167 5.731 7.697 0.1854 0.3034 -1.0703 10454TIP3 OH285984 4.569 11.032 14.492 -0.3920 -0.0728 0.3162 10454TIP3 H185985 4.631 11.069 14.556 -1.8514 -0.0711 1.7908 10454TIP3 H285986 4.489 11.019 14.542 -0.9052 -2.2590 -0.9653 10455TIP3 OH285987 3.072 1.350 13.014 0.4081 -0.1296 -0.4484 10455TIP3 H185988 3.047 1.259 13.032 2.1649 -0.8714 -1.4756 10455TIP3 H285989 3.049 1.398 13.093 -3.0938 -0.8735 -0.8286 10456TIP3 OH285990 8.198 2.165 8.810 -0.4757 0.3559 0.1909 10456TIP3 H185991 8.222 2.141 8.899 -1.4980 -0.3538 0.2925 10456TIP3 H285992 8.113 2.208 8.819 0.3563 2.1572 -0.2262 10457TIP3 OH285993 4.525 6.793 12.401 -0.2900 0.3868 -0.2914 10457TIP3 H185994 4.482 6.709 12.416 0.3767 0.1417 0.2863 10457TIP3 H285995 4.580 6.779 12.324 0.3684 0.0734 0.2260 10458TIP3 OH285996 6.029 2.043 13.215 -0.3390 0.3267 0.7447 10458TIP3 H185997 6.044 2.071 13.124 0.9463 0.8267 1.0831 10458TIP3 H285998 6.045 2.122 13.267 3.1863 -0.8597 1.7184 10459TIP3 OH285999 8.099 3.972 10.607 -0.1493 0.0157 -0.2645 10459TIP3 H186000 8.049 3.922 10.672 -0.4582 -1.6628 -1.7253 10459TIP3 H286001 8.034 4.027 10.564 -0.5599 -1.2398 -1.3026 10460TIP3 OH286002 5.190 11.430 12.553 0.1484 -0.1182 -0.7284 10460TIP3 H186003 5.194 11.347 12.505 -1.7984 -0.7643 0.1329 10460TIP3 H286004 5.167 11.404 12.643 -0.7259 1.3617 -0.5008 10461TIP3 OH286005 9.867 5.297 14.145 -0.3031 0.3286 0.1013 10461TIP3 H186006 9.876 5.212 14.187 -1.9027 0.9180 1.8348 10461TIP3 H286007 9.886 5.360 14.215 0.4912 1.4098 -1.0430 10462TIP3 OH286008 7.185 0.136 7.838 -1.0258 -0.3402 -0.4447 10462TIP3 H186009 7.096 0.171 7.839 -1.1654 -0.7009 0.3361 10462TIP3 H286010 7.230 0.188 7.771 -1.1377 1.5461 0.8807 10463TIP3 OH286011 11.492 2.525 12.177 -0.4219 -0.3532 -0.0544 10463TIP3 H186012 11.515 2.530 12.270 0.6601 -0.9507 -0.2659 10463TIP3 H286013 11.428 2.455 12.171 -1.9623 0.9480 0.4748 10464TIP3 OH286014 3.052 9.404 12.180 -0.7455 -0.0134 0.3325 10464TIP3 H186015 3.127 9.414 12.121 -1.8750 -1.9563 -1.5722 10464TIP3 H286016 3.007 9.489 12.175 0.0229 0.3683 -0.4342 10465TIP3 OH286017 9.347 0.518 13.757 0.2438 -0.0577 -0.1129 10465TIP3 H186018 9.267 0.498 13.807 0.2031 -0.0523 -0.1758 10465TIP3 H286019 9.331 0.605 13.720 1.2851 1.0769 1.9383 10466TIP3 OH286020 2.268 3.311 13.278 -0.0749 0.2078 -0.0008 10466TIP3 H186021 2.362 3.296 13.288 -0.3123 -0.3392 1.6070 10466TIP3 H286022 2.235 3.230 13.238 0.2105 0.6603 -1.2020 10467TIP3 OH286023 4.904 0.536 13.407 -0.1783 -0.3343 0.0218 10467TIP3 H186024 4.890 0.442 13.418 1.0415 -0.7152 -1.2662 10467TIP3 H286025 4.936 0.566 13.492 -1.3511 -0.9088 0.6846 10468TIP3 OH286026 6.575 3.382 9.233 -0.3908 -0.3957 -0.0317 10468TIP3 H186027 6.574 3.412 9.142 1.3684 -0.7373 -0.1990 10468TIP3 H286028 6.592 3.288 9.227 -0.2661 -0.4215 0.6586 10469TIP3 OH286029 3.927 9.197 11.989 0.0759 0.2203 0.2686 10469TIP3 H186030 3.952 9.106 11.976 -0.1625 -0.1777 2.3042 10469TIP3 H286031 3.851 9.194 12.047 -0.6365 1.6910 -0.5156 10470TIP3 OH286032 5.587 11.418 13.235 -0.1548 -0.1968 0.0147 10470TIP3 H186033 5.510 11.375 13.273 -1.4609 2.7044 0.9640 10470TIP3 H286034 5.649 11.424 13.308 -1.0876 1.8436 0.7183 10471TIP3 OH286035 7.435 10.575 11.234 0.0118 -0.0921 -0.2111 10471TIP3 H186036 7.524 10.569 11.197 -0.0088 -1.2962 -0.0941 10471TIP3 H286037 7.434 10.509 11.304 -0.5476 0.8742 0.7116 10472TIP3 OH286038 2.122 7.470 15.162 -0.3274 0.0889 0.2566 10472TIP3 H186039 2.144 7.389 15.209 -0.6413 1.2428 2.5739 10472TIP3 H286040 2.026 7.474 15.165 -0.4791 -0.5934 -2.0088 10473TIP3 OH286041 4.787 8.280 14.052 -0.0016 -0.1119 0.1230 10473TIP3 H186042 4.873 8.249 14.080 0.2336 -1.0157 -1.4748 10473TIP3 H286043 4.800 8.306 13.961 -0.8260 2.2392 0.6077 10474TIP3 OH286044 2.854 6.249 11.491 -0.1078 0.5787 -0.1938 10474TIP3 H186045 2.817 6.326 11.449 -1.8334 -0.0620 0.0721 10474TIP3 H286046 2.867 6.275 11.582 -0.5098 0.6188 -0.1469 10475TIP3 OH286047 3.422 5.772 13.879 -0.0208 -0.5227 -0.1396 10475TIP3 H186048 3.372 5.714 13.821 -0.0338 -0.3502 -0.3040 10475TIP3 H286049 3.467 5.831 13.819 -0.3604 -0.0770 0.0391 10476TIP3 OH286050 7.269 5.007 8.796 0.2766 0.1410 -0.4267 10476TIP3 H186051 7.244 4.968 8.879 0.1196 0.7823 -0.1658 10476TIP3 H286052 7.185 5.023 8.751 0.2952 0.7746 -0.2501 10477TIP3 OH286053 3.517 6.950 12.448 -0.2811 -0.1092 0.7501 10477TIP3 H186054 3.518 6.854 12.441 -0.8322 -0.2961 2.6257 10477TIP3 H286055 3.588 6.978 12.391 -0.2790 -1.6188 -0.0495 10478TIP3 OH286056 1.285 2.200 8.658 -0.0924 0.2550 0.1250 10478TIP3 H186057 1.366 2.240 8.691 0.3729 -0.6650 0.1218 10478TIP3 H286058 1.244 2.163 8.736 -0.0807 -0.0273 -0.0027 10479TIP3 OH286059 3.614 0.208 11.159 -0.2095 0.2978 -0.5815 10479TIP3 H186060 3.676 0.223 11.231 1.0053 -0.9881 -1.3182 10479TIP3 H286061 3.536 0.172 11.202 0.4779 -0.4090 0.1062 10480TIP3 OH286062 8.149 3.288 7.157 0.6791 -0.4805 -0.2375 10480TIP3 H186063 8.155 3.230 7.081 3.4469 0.4467 -0.8373 10480TIP3 H286064 8.236 3.325 7.166 -0.0084 0.7505 2.4095 10481TIP3 OH286065 11.032 6.576 8.874 -0.1346 -0.2636 -0.0275 10481TIP3 H186066 11.025 6.503 8.936 -0.5221 -0.0841 0.1466 10481TIP3 H286067 11.094 6.546 8.808 -1.5512 -1.4520 -0.9022 10482TIP3 OH286068 1.431 0.993 8.937 0.5858 0.6451 0.0023 10482TIP3 H186069 1.519 1.004 8.901 0.2692 1.0580 -0.6503 10482TIP3 H286070 1.407 1.079 8.970 -1.0537 1.5503 -3.2161 10483TIP3 OH286071 6.377 7.653 8.646 0.4943 -0.4268 -0.1985 10483TIP3 H186072 6.338 7.575 8.685 3.5150 -1.3183 1.3596 10483TIP3 H286073 6.320 7.674 8.572 -0.7370 -3.7778 -0.3725 10484TIP3 OH286074 9.642 3.617 15.123 -0.1436 0.0572 -0.1440 10484TIP3 H186075 9.649 3.552 15.052 2.8736 -2.8849 2.4968 10484TIP3 H286076 9.557 3.600 15.163 0.4735 -2.3215 0.3472 10485TIP3 OH286077 1.740 9.309 13.785 0.0417 -0.1735 0.3071 10485TIP3 H186078 1.784 9.287 13.867 0.4107 0.7342 0.3716 10485TIP3 H286079 1.812 9.324 13.723 -0.1949 0.2843 0.1349 10486TIP3 OH286080 1.619 1.432 14.644 0.3620 0.2211 -0.2311 10486TIP3 H186081 1.542 1.417 14.590 -0.0778 -1.7013 0.8504 10486TIP3 H286082 1.684 1.370 14.610 0.4646 -0.1833 0.6877 10487TIP3 OH286083 8.100 10.201 9.205 -0.4693 0.6394 -0.3975 10487TIP3 H186084 8.177 10.248 9.237 -0.7152 0.9734 -0.2934 10487TIP3 H286085 8.133 10.146 9.134 -0.1423 0.8118 -0.3804 10488TIP3 OH286086 10.236 2.595 14.469 0.0032 -0.6486 -1.2004 10488TIP3 H186087 10.298 2.522 14.463 2.2182 0.9865 0.3716 10488TIP3 H286088 10.188 2.579 14.550 2.9606 1.2438 1.1649 10489TIP3 OH286089 3.659 3.268 10.514 -0.1486 -0.2972 0.0394 10489TIP3 H186090 3.612 3.348 10.540 -1.6664 -1.2086 0.2614 10489TIP3 H286091 3.648 3.263 10.419 0.4872 0.0697 -0.0588 10490TIP3 OH286092 3.973 8.557 14.691 -0.3582 0.1194 0.3471 10490TIP3 H186093 3.888 8.559 14.647 -0.5226 1.1258 0.6702 10490TIP3 H286094 4.020 8.485 14.650 -0.2817 1.3554 -1.8943 10491TIP3 OH286095 8.666 3.082 8.286 -0.2439 -0.4349 -0.2873 10491TIP3 H186096 8.607 3.153 8.311 -1.9100 -2.1184 0.8281 10491TIP3 H286097 8.749 3.103 8.330 0.1071 1.9826 -1.9014 10492TIP3 OH286098 6.846 0.488 6.875 0.8002 -0.1062 -0.2611 10492TIP3 H186099 6.906 0.494 6.800 1.0029 -0.0299 -0.0946 10492TIP3 H286100 6.861 0.569 6.924 1.0332 -0.3825 0.1296 10493TIP3 OH286101 8.717 7.080 9.451 0.6544 -0.2022 0.3062 10493TIP3 H186102 8.729 7.034 9.368 4.1765 -2.1379 1.6643 10493TIP3 H286103 8.790 7.142 9.455 0.0029 0.5251 1.6019 10494TIP3 OH286104 8.954 0.457 9.636 -0.2129 -0.3085 0.1713 10494TIP3 H186105 8.923 0.522 9.699 0.5082 -0.4592 0.6930 10494TIP3 H286106 8.970 0.378 9.688 0.7220 -0.3291 -0.1299 10495TIP3 OH286107 5.225 9.196 10.934 -0.0168 -0.1445 -0.2863 10495TIP3 H186108 5.137 9.233 10.940 -0.0144 -0.1689 -0.0810 10495TIP3 H286109 5.241 9.185 10.840 -0.2386 -0.1550 -0.3214 10496TIP3 OH286110 5.774 1.655 14.666 0.1240 -0.4027 0.2677 10496TIP3 H186111 5.796 1.688 14.753 -0.0697 0.6962 -0.0866 10496TIP3 H286112 5.748 1.733 14.616 0.3697 -0.9885 -0.8191 10497TIP3 OH286113 4.272 9.285 10.400 -0.5022 -0.0001 0.2093 10497TIP3 H186114 4.284 9.286 10.305 -0.1193 2.7590 0.2278 10497TIP3 H286115 4.188 9.240 10.413 -0.0402 -1.4021 -1.2968 10498TIP3 OH286116 10.434 4.251 13.064 0.2118 -0.6111 -0.3496 10498TIP3 H186117 10.347 4.268 13.100 0.6377 -1.4587 1.1252 10498TIP3 H286118 10.472 4.338 13.053 0.4658 -0.3041 2.3308 10499TIP3 OH286119 7.888 3.840 11.959 0.0590 -0.1433 0.3108 10499TIP3 H186120 7.888 3.844 12.055 -0.4029 -0.1462 0.3134 10499TIP3 H286121 7.911 3.928 11.931 -1.9890 0.4780 0.4164 10500TIP3 OH286122 2.052 2.498 14.198 -0.1932 -0.8326 0.3495 10500TIP3 H186123 2.076 2.487 14.290 0.1057 0.4575 0.4429 10500TIP3 H286124 2.132 2.531 14.156 -0.8078 0.2005 -0.0347 10501TIP3 OH286125 3.280 8.238 9.732 -0.7979 0.5805 0.0987 10501TIP3 H186126 3.258 8.228 9.825 1.1338 1.0781 0.6558 10501TIP3 H286127 3.220 8.179 9.687 -1.7177 0.2565 1.6541 10502TIP3 OH286128 10.916 0.773 12.443 -0.2769 -0.6166 0.5003 10502TIP3 H186129 10.853 0.843 12.425 1.1191 0.3269 -1.0270 10502TIP3 H286130 10.936 0.783 12.536 -1.7130 -0.4100 0.8249 10503TIP3 OH286131 10.692 0.416 21.916 -0.0019 -0.6985 -0.1619 10503TIP3 H186132 10.756 0.487 21.927 0.3677 -1.0666 0.0574 10503TIP3 H286133 10.658 0.430 21.828 0.2035 -0.3544 -0.1920 10504TIP3 OH286134 11.068 6.840 13.028 -0.5822 0.2395 -0.0289 10504TIP3 H186135 11.028 6.863 13.112 -0.7140 0.9735 -0.2901 10504TIP3 H286136 11.160 6.865 13.038 -0.2505 -1.0584 0.4218 10505TIP3 OH286137 7.554 1.646 12.951 -0.4552 -0.0973 -0.1437 10505TIP3 H186138 7.580 1.723 12.900 1.2013 -1.1076 -0.8870 10505TIP3 H286139 7.539 1.578 12.886 0.1075 -0.9616 0.6057 10506TIP3 OH286140 3.970 7.377 14.187 -1.0937 0.1179 0.4047 10506TIP3 H186141 3.966 7.464 14.147 3.4020 0.3925 0.0622 10506TIP3 H286142 3.990 7.318 14.114 -0.6354 -0.6277 1.1202 10507TIP3 OH286143 0.885 8.297 10.111 -0.4741 0.2751 0.3578 10507TIP3 H186144 0.958 8.335 10.158 0.6880 -1.2111 -0.1828 10507TIP3 H286145 0.814 8.294 10.175 1.0662 -1.7527 2.1166 10508TIP3 OH286146 8.037 3.033 13.009 -0.2669 -0.1795 0.0990 10508TIP3 H186147 7.999 2.978 12.940 0.0448 0.5903 -0.7108 10508TIP3 H286148 8.132 3.030 12.993 -0.2836 1.0740 -0.3472 10509TIP3 OH286149 7.306 7.477 1.970 0.6997 0.2553 -0.4316 10509TIP3 H186150 7.275 7.461 1.882 -0.3538 -0.3089 0.0283 10509TIP3 H286151 7.255 7.552 2.001 0.0512 -0.4222 0.1838 10510TIP3 OH286152 9.491 3.594 11.802 0.1317 0.3419 -0.0748 10510TIP3 H186153 9.422 3.529 11.817 -0.3350 0.4688 -1.4445 10510TIP3 H286154 9.447 3.678 11.812 0.6736 0.4707 1.4308 10511TIP3 OH286155 3.847 9.832 7.784 -0.1540 0.4268 0.1203 10511TIP3 H186156 3.834 9.740 7.764 -0.6072 0.8767 -1.8292 10511TIP3 H286157 3.840 9.877 7.700 -1.0187 2.3709 1.1473 10512TIP3 OH286158 8.330 1.351 11.357 -0.0390 -0.0093 0.3812 10512TIP3 H186159 8.287 1.266 11.364 1.3665 -0.7979 -0.1440 10512TIP3 H286160 8.303 1.385 11.272 0.0873 -0.3238 0.2168 10513TIP3 OH286161 8.718 2.536 10.954 -0.2911 -0.2621 0.2222 10513TIP3 H186162 8.739 2.445 10.933 0.3899 -0.5358 1.9286 10513TIP3 H286163 8.627 2.547 10.928 0.1849 -0.8123 -1.8715 10514TIP3 OH286164 1.590 6.439 7.728 0.5893 -0.5087 0.2306 10514TIP3 H186165 1.510 6.406 7.767 -0.2126 1.2203 0.1415 10514TIP3 H286166 1.638 6.361 7.701 -0.1907 -1.6327 1.9655 10515TIP3 OH286167 9.352 8.976 12.262 0.4318 0.0371 -0.4655 10515TIP3 H186168 9.443 8.962 12.234 0.0617 1.0432 -2.3444 10515TIP3 H286169 9.309 8.892 12.247 1.2490 -0.8094 1.5361 10516TIP3 OH286170 8.925 1.173 11.249 -0.1806 -0.3320 0.2172 10516TIP3 H186171 8.943 1.198 11.158 0.7422 -0.5699 0.3314 10516TIP3 H286172 8.997 1.209 11.300 0.1115 -1.4728 0.6467 10517TIP3 OH286173 10.002 6.738 7.593 -0.0276 -0.3147 0.3045 10517TIP3 H186174 9.920 6.787 7.595 -1.1603 -2.1141 1.8651 10517TIP3 H286175 9.975 6.648 7.572 1.6305 -0.8122 0.1899 10518TIP3 OH286176 8.445 4.607 8.183 -0.1710 -0.1578 -0.1496 10518TIP3 H186177 8.538 4.609 8.208 -0.2200 2.1114 -0.0037 10518TIP3 H286178 8.400 4.652 8.254 -1.5259 -1.8700 0.1438 10519TIP3 OH286179 4.111 2.511 19.534 -0.1421 -0.2878 0.0685 10519TIP3 H186180 4.048 2.464 19.589 0.6393 -0.6471 0.6694 10519TIP3 H286181 4.172 2.444 19.505 -0.0566 0.0532 -0.5515 10520TIP3 OH286182 7.603 6.183 8.579 -0.0987 -0.2774 0.1481 10520TIP3 H186183 7.592 6.104 8.632 -0.0503 0.0978 0.7241 10520TIP3 H286184 7.638 6.248 8.639 -0.3697 0.2598 -0.2646 10521TIP3 OH286185 7.219 11.028 11.773 0.2917 0.0797 0.1709 10521TIP3 H186186 7.282 11.092 11.741 0.2151 0.8905 1.5541 10521TIP3 H286187 7.195 10.977 11.696 0.1050 1.9232 -1.0442 10522TIP3 OH286188 1.159 2.949 14.156 0.3920 -0.2889 -0.2993 10522TIP3 H186189 1.222 3.019 14.144 -0.2075 0.2622 -0.2826 10522TIP3 H286190 1.212 2.870 14.164 1.0865 0.1905 -0.0883 10523TIP3 OH286191 2.046 5.541 7.985 0.0855 -0.0118 -0.0799 10523TIP3 H186192 2.011 5.494 7.909 1.5463 -0.4148 -0.5417 10523TIP3 H286193 2.013 5.631 7.975 -0.8747 -0.3963 -0.4257 10524TIP3 OH286194 2.527 4.491 9.623 -0.1943 -0.0203 0.0722 10524TIP3 H186195 2.474 4.516 9.699 -0.5798 -1.2497 0.2251 10524TIP3 H286196 2.481 4.417 9.584 0.1867 0.3660 -1.1677 10525TIP3 OH286197 9.629 9.837 10.766 -0.5484 0.3342 -0.0577 10525TIP3 H186198 9.563 9.881 10.712 -0.8651 0.0459 0.0969 10525TIP3 H286199 9.685 9.791 10.703 -1.9363 -1.4353 -0.0636 10526TIP3 OH286200 6.270 0.322 14.875 -0.3315 0.4493 0.1099 10526TIP3 H186201 6.238 0.412 14.885 -0.8812 0.4087 -1.0827 10526TIP3 H286202 6.354 0.321 14.920 -0.2430 1.6072 -0.0084 10527TIP3 OH286203 9.969 1.480 11.712 -0.8657 0.4006 -0.0240 10527TIP3 H186204 9.935 1.567 11.734 -2.3257 0.8045 -3.1806 10527TIP3 H286205 10.058 1.496 11.680 -1.2668 0.8547 -0.9651 10528TIP3 OH286206 6.682 0.346 9.183 -0.2444 0.3023 0.3918 10528TIP3 H186207 6.709 0.316 9.096 -1.3478 -0.8869 0.4305 10528TIP3 H286208 6.650 0.435 9.169 -0.6475 0.0306 -0.4675 10529TIP3 OH286209 5.588 2.529 9.397 0.3461 -0.4514 -1.1656 10529TIP3 H186210 5.679 2.550 9.377 1.1635 -1.6105 1.0180 10529TIP3 H286211 5.543 2.536 9.312 2.3370 0.6291 -2.2149 10530TIP3 OH286212 6.547 1.971 8.927 -0.4378 -0.1007 0.1842 10530TIP3 H186213 6.499 2.053 8.933 -1.4913 -0.4995 -1.6923 10530TIP3 H286214 6.625 1.992 8.876 -0.5134 -0.1804 0.0335 10531TIP3 OH286215 0.670 11.433 12.446 0.2733 0.4047 -0.0971 10531TIP3 H186216 0.651 11.339 12.445 0.4771 0.3673 -0.6620 10531TIP3 H286217 0.764 11.438 12.467 0.2511 0.4847 -0.0151 10532TIP3 OH286218 1.020 8.576 14.011 0.6153 0.4800 0.3635 10532TIP3 H186219 1.033 8.524 13.931 1.8653 -1.0358 1.4863 10532TIP3 H286220 1.006 8.511 14.080 0.0548 1.7344 1.4751 10533TIP3 OH286221 10.196 4.321 9.986 -0.3142 0.0131 -0.2756 10533TIP3 H186222 10.180 4.408 10.021 -0.7408 -0.0221 -0.3818 10533TIP3 H286223 10.180 4.262 10.060 1.8351 0.1398 0.3370 10534TIP3 OH286224 5.953 0.078 8.890 -0.1241 -0.1810 0.0708 10534TIP3 H186225 5.914 0.052 8.806 -0.4071 -2.5582 0.8673 10534TIP3 H286226 5.899 0.034 8.956 1.7278 -0.6211 1.3709 10535TIP3 OH286227 0.497 8.405 7.665 0.3066 -0.0466 -0.5914 10535TIP3 H186228 0.408 8.428 7.639 0.8749 0.7233 -1.9894 10535TIP3 H286229 0.549 8.483 7.646 1.2752 -0.4720 0.2209 10536TIP3 OH286230 2.222 0.289 13.275 -0.0769 -0.7410 -0.5610 10536TIP3 H186231 2.184 0.205 13.250 -2.0226 -0.9473 2.5315 10536TIP3 H286232 2.311 0.268 13.302 0.0457 -1.4755 -1.4954 10537TIP3 OH286233 2.808 2.885 12.573 -0.3255 0.2080 -0.1648 10537TIP3 H186234 2.823 2.795 12.546 0.4306 0.8533 -2.0443 10537TIP3 H286235 2.721 2.884 12.614 -1.4596 -0.9234 -2.4397 10538TIP3 OH286236 2.561 2.810 8.456 0.2227 -0.0556 0.5892 10538TIP3 H186237 2.655 2.830 8.464 0.4963 -1.1617 0.2404 10538TIP3 H286238 2.538 2.840 8.368 0.1844 0.4441 0.7654 10539TIP3 OH286239 9.934 6.674 11.526 0.7946 0.2747 0.0263 10539TIP3 H186240 9.910 6.767 11.521 1.4382 0.4759 0.6499 10539TIP3 H286241 9.904 6.638 11.442 -1.3657 0.5812 0.6095 10540TIP3 OH286242 6.756 1.519 9.114 1.0422 -0.2769 0.0985 10540TIP3 H186243 6.788 1.476 9.192 -0.9083 0.9380 1.6783 10540TIP3 H286244 6.714 1.599 9.146 1.2232 0.8904 -2.3197 10541TIP3 OH286245 9.481 7.231 9.289 -0.1222 -0.1889 -0.7040 10541TIP3 H186246 9.419 7.304 9.296 -0.0239 -0.0462 -1.2512 10541TIP3 H286247 9.458 7.189 9.206 -0.0250 -0.6378 -0.5036 10542TIP3 OH286248 2.272 0.172 14.172 0.0891 -0.3580 -0.6073 10542TIP3 H186249 2.327 0.098 14.198 1.4533 0.8826 0.1632 10542TIP3 H286250 2.304 0.246 14.223 0.5817 1.4138 -3.2332 10543TIP3 OH286251 4.130 2.942 10.590 0.2997 -0.2072 -0.5336 10543TIP3 H186252 4.136 2.852 10.624 -0.3314 -0.1336 -0.1986 10543TIP3 H286253 4.164 2.936 10.500 0.7045 -0.6839 -0.3529 10544TIP3 OH286254 4.949 4.727 13.628 0.3874 -0.0139 -0.2068 10544TIP3 H186255 4.911 4.739 13.715 0.5445 0.4091 -0.1925 10544TIP3 H286256 5.043 4.740 13.641 0.3248 0.8883 -0.5810 10545TIP3 OH286257 3.397 7.501 14.245 0.0757 0.2093 -0.1867 10545TIP3 H186258 3.346 7.511 14.165 -1.6898 -2.2835 0.4757 10545TIP3 H286259 3.468 7.441 14.220 1.6883 2.2114 -0.6535 10546TIP3 OH286260 4.744 6.760 10.401 0.5912 0.3683 1.1246 10546TIP3 H186261 4.732 6.698 10.329 -2.0654 1.7308 0.2672 10546TIP3 H286262 4.728 6.708 10.480 1.1451 -0.6279 0.5982 10547TIP3 OH286263 3.747 11.210 14.347 0.0548 -0.7955 -0.2853 10547TIP3 H186264 3.700 11.191 14.428 0.9819 0.0398 0.4741 10547TIP3 H286265 3.752 11.306 14.344 -2.9198 -0.5583 -3.0818 10548TIP3 OH286266 2.705 7.237 13.777 0.5060 -0.0217 0.4993 10548TIP3 H186267 2.629 7.188 13.747 1.0884 -1.1121 0.7686 10548TIP3 H286268 2.761 7.245 13.700 -0.4274 1.9300 -0.0478 10549TIP3 OH286269 8.310 3.516 7.711 0.0036 -0.0352 -0.1277 10549TIP3 H186270 8.244 3.505 7.643 0.3868 -0.9320 -0.3719 10549TIP3 H286271 8.389 3.544 7.665 0.2848 -0.7179 -0.0805 10550TIP3 OH286272 4.099 0.655 11.293 0.6870 0.8754 0.2308 10550TIP3 H186273 4.018 0.702 11.312 -0.1302 -0.7994 1.0034 10550TIP3 H286274 4.108 0.661 11.198 0.8727 2.9553 0.3167 10551TIP3 OH286275 9.598 6.843 13.342 -0.1230 0.0279 -0.1952 10551TIP3 H186276 9.614 6.749 13.338 0.2126 0.0917 -0.3800 10551TIP3 H286277 9.547 6.856 13.422 0.5167 -0.2178 0.2613 10552TIP3 OH286278 9.550 5.687 7.610 0.0825 0.0639 0.0086 10552TIP3 H186279 9.575 5.694 7.518 -0.8531 -1.3902 -0.3857 10552TIP3 H286280 9.533 5.594 7.624 0.1629 0.2659 1.6468 10553TIP3 OH286281 10.262 0.354 9.431 -0.3716 0.3192 0.2551 10553TIP3 H186282 10.355 0.335 9.429 0.1394 2.4011 1.4543 10553TIP3 H286283 10.235 0.351 9.339 0.7430 -0.7271 -0.0667 10554TIP3 OH286284 7.364 4.187 8.524 -0.0900 -0.3987 -0.1291 10554TIP3 H186285 7.321 4.128 8.463 -0.9666 -1.2322 1.2438 10554TIP3 H286286 7.391 4.131 8.597 2.4888 0.2618 -0.4743 10555TIP3 OH286287 6.201 0.044 9.270 -0.2385 -0.0501 0.4562 10555TIP3 H186288 6.122 0.097 9.283 -1.9106 -2.3143 0.0937 10555TIP3 H286289 6.203 0.028 9.175 0.2028 -0.7158 0.5749 10556TIP3 OH286290 4.704 5.956 6.975 -0.0402 0.1587 -0.1613 10556TIP3 H186291 4.779 5.978 7.030 0.4379 0.8476 -1.0565 10556TIP3 H286292 4.691 6.034 6.920 -0.4862 -0.5051 -1.0265 10557TIP3 OH286293 2.345 10.626 10.049 0.2887 -0.1289 0.2057 10557TIP3 H186294 2.277 10.686 10.018 -0.1446 0.0921 1.4982 10557TIP3 H286295 2.341 10.552 9.989 0.7837 1.0795 -1.3861 10558TIP3 OH286296 2.956 10.080 13.983 0.1041 0.1815 0.4549 10558TIP3 H186297 2.895 10.144 13.946 -0.4662 -0.8521 -0.4483 10558TIP3 H286298 3.026 10.073 13.918 -0.3160 -0.7885 0.0832 10559TIP3 OH286299 7.652 1.166 11.661 0.4113 0.0846 0.2804 10559TIP3 H186300 7.725 1.115 11.628 0.4040 0.7642 -0.8383 10559TIP3 H286301 7.684 1.257 11.661 -0.5557 0.4520 -0.6633 10560TIP3 OH286302 6.668 7.915 12.414 0.1439 0.2311 -0.5243 10560TIP3 H186303 6.747 7.862 12.422 -0.9651 -1.4481 -0.0478 10560TIP3 H286304 6.597 7.851 12.409 -1.2023 1.6844 -0.7991 10561TIP3 OH286305 3.375 10.888 9.982 0.0196 -0.7746 0.0162 10561TIP3 H186306 3.394 10.939 9.903 -3.7939 0.1273 -0.5404 10561TIP3 H286307 3.418 10.937 10.053 1.1397 -0.0193 -1.1391 10562TIP3 OH286308 11.140 9.376 13.882 -0.4031 -0.0987 0.0232 10562TIP3 H186309 11.198 9.436 13.835 0.4663 -0.2918 0.8242 10562TIP3 H286310 11.154 9.291 13.840 0.3585 -0.2675 0.5982 10563TIP3 OH286311 1.946 2.331 9.727 0.6323 0.4438 -0.2891 10563TIP3 H186312 1.871 2.303 9.674 0.8820 -1.6128 0.3556 10563TIP3 H286313 2.019 2.335 9.666 0.7138 -0.9692 -0.3028 10564TIP3 OH286314 2.999 11.061 13.685 0.0961 0.0243 0.0654 10564TIP3 H186315 3.088 11.054 13.718 -0.0513 0.4971 0.5765 10564TIP3 H286316 2.950 11.100 13.757 0.0308 2.3876 -1.1613 10565TIP3 OH286317 4.127 3.608 13.818 0.3115 -0.0597 0.0471 10565TIP3 H186318 4.191 3.675 13.797 1.9533 -1.2451 0.9986 10565TIP3 H286319 4.065 3.609 13.744 -0.2536 3.0263 0.4505 10566TIP3 OH286320 0.322 4.992 8.280 0.1188 -0.0433 0.7914 10566TIP3 H186321 0.299 4.903 8.304 -1.4597 0.0742 -0.1274 10566TIP3 H286322 0.382 4.983 8.206 -0.9495 -0.3704 -0.0631 10567TIP3 OH286323 2.630 9.682 13.258 0.0862 0.5067 -0.1826 10567TIP3 H186324 2.645 9.693 13.164 0.2907 1.8035 -0.0169 10567TIP3 H286325 2.692 9.742 13.300 1.9382 -1.9810 0.9215 10568TIP3 OH286326 7.872 1.484 10.474 0.2813 0.3567 0.0743 10568TIP3 H186327 7.878 1.434 10.393 1.3310 -0.5163 0.6646 10568TIP3 H286328 7.963 1.490 10.506 0.0797 1.9262 0.4582 10569TIP3 OH286329 5.304 4.458 7.757 -0.1057 0.2069 0.6926 10569TIP3 H186330 5.255 4.401 7.816 0.5577 1.9163 3.0312 10569TIP3 H286331 5.390 4.467 7.798 0.6748 0.8175 -0.9924 10570TIP3 OH286332 6.032 9.727 7.714 -0.0438 -0.4653 0.3640 10570TIP3 H186333 6.053 9.809 7.669 -0.3919 -0.0531 0.9490 10570TIP3 H286334 5.940 9.711 7.693 0.1078 -0.8857 -0.0145 10571TIP3 OH286335 4.842 10.543 12.279 -0.1535 0.0985 0.9649 10571TIP3 H186336 4.770 10.559 12.219 0.6027 -0.2216 -0.0615 10571TIP3 H286337 4.899 10.620 12.269 0.2792 -0.2344 0.8081 10572TIP3 OH286338 8.349 5.773 9.938 0.5086 0.3550 -0.1698 10572TIP3 H186339 8.358 5.850 9.995 1.2108 0.4411 -0.3834 10572TIP3 H286340 8.342 5.699 9.998 0.1644 0.5500 0.0335 10573TIP3 OH286341 3.652 1.752 9.425 0.1262 -0.0492 0.3561 10573TIP3 H186342 3.704 1.764 9.346 0.4627 0.8364 0.6966 10573TIP3 H286343 3.568 1.720 9.395 -0.0854 1.2050 -0.4479 10574TIP3 OH286344 6.718 7.818 14.512 -0.1902 -1.2255 -0.3741 10574TIP3 H186345 6.670 7.852 14.588 -0.3486 0.8842 -1.3361 10574TIP3 H286346 6.655 7.761 14.468 -1.2939 0.1754 -0.7009 10575TIP3 OH286347 0.533 1.511 12.472 -0.1622 0.0241 0.0940 10575TIP3 H186348 0.561 1.598 12.499 -1.9052 0.8350 -0.6015 10575TIP3 H286349 0.566 1.453 12.541 0.2385 1.3436 1.0417 10576TIP3 OH286350 10.358 8.658 12.662 0.0092 0.1788 0.0455 10576TIP3 H186351 10.396 8.744 12.676 1.8616 -0.7279 1.0228 10576TIP3 H286352 10.347 8.622 12.750 0.4527 -1.0284 -0.3649 10577TIP3 OH286353 0.071 7.090 11.965 0.3652 -0.6187 -0.2289 10577TIP3 H186354 0.073 7.014 12.023 1.1668 -0.3269 0.1403 10577TIP3 H286355 0.156 7.132 11.977 -0.2265 0.5822 -0.1018 10578TIP3 OH286356 0.530 7.690 11.888 0.0021 -0.2209 -0.4119 10578TIP3 H186357 0.535 7.597 11.912 -1.1634 -0.8648 -2.3967 10578TIP3 H286358 0.488 7.731 11.964 1.3760 -1.1080 0.8918 10579TIP3 OH286359 5.502 4.321 9.127 -0.3228 -0.0669 -0.1714 10579TIP3 H186360 5.519 4.227 9.130 -0.2156 -0.1207 -1.4903 10579TIP3 H286361 5.572 4.360 9.179 0.6404 -0.6249 -1.0089 10580TIP3 OH286362 2.974 7.956 12.178 0.3060 -0.3584 0.6465 10580TIP3 H186363 2.916 7.980 12.106 1.7973 -2.0474 -1.2427 10580TIP3 H286364 2.956 7.863 12.194 -0.6399 0.1683 3.1666 10581TIP3 OH286365 4.334 1.532 12.193 0.4021 0.0087 -0.2213 10581TIP3 H186366 4.403 1.568 12.250 -0.9404 0.2229 1.3562 10581TIP3 H286367 4.252 1.558 12.236 -0.7058 -4.0427 0.5671 10582TIP3 OH286368 11.502 5.295 10.075 0.3142 0.0047 0.3655 10582TIP3 H186369 11.579 5.326 10.028 -0.1562 1.4892 0.5193 10582TIP3 H286370 11.510 5.335 10.162 -0.9208 0.6928 0.1848 10583TIP3 OH286371 9.049 2.091 12.201 0.1042 -0.5319 -0.0288 10583TIP3 H186372 9.124 2.127 12.154 -1.5767 1.3117 -1.4888 10583TIP3 H286373 9.038 2.148 12.277 0.4010 -1.0317 0.3921 10584TIP3 OH286374 4.027 2.224 7.429 -0.0100 0.3207 0.7292 10584TIP3 H186375 4.090 2.264 7.489 0.2839 0.7073 0.1802 10584TIP3 H286376 4.068 2.234 7.343 -0.3709 -0.3235 0.4769 10585TIP3 OH286377 9.377 7.620 10.595 -0.0701 0.1512 0.0502 10585TIP3 H186378 9.339 7.554 10.653 -1.9538 0.5453 -0.6542 10585TIP3 H286379 9.400 7.571 10.516 -1.1801 0.2433 -0.3526 10586TIP3 OH286380 0.764 11.053 10.456 -0.0485 -0.2017 0.1513 10586TIP3 H186381 0.823 11.106 10.403 0.4666 -1.0392 -0.1228 10586TIP3 H286382 0.816 11.027 10.531 -0.6677 0.6739 0.9132 10587TIP3 OH286383 10.076 8.482 12.382 -0.3653 -0.2379 0.4610 10587TIP3 H186384 9.989 8.520 12.368 -0.9840 -1.6717 0.1723 10587TIP3 H286385 10.126 8.508 12.305 -1.1603 -1.0189 -0.3457 10588TIP3 OH286386 0.517 5.439 8.404 -0.7494 0.0946 -0.6208 10588TIP3 H186387 0.514 5.344 8.419 -0.1109 -0.0217 -1.2177 10588TIP3 H286388 0.595 5.469 8.451 -0.6624 0.2514 -0.8664 10589TIP3 OH286389 2.613 7.863 12.943 0.7018 0.6916 -0.0647 10589TIP3 H186390 2.569 7.909 12.872 0.8223 0.6137 -0.1902 10589TIP3 H286391 2.703 7.851 12.913 1.1584 1.9704 0.7078 10590TIP3 OH286392 1.459 10.610 8.757 -0.0858 0.6526 0.2498 10590TIP3 H186393 1.412 10.643 8.681 1.3366 0.9885 -0.5199 10590TIP3 H286394 1.433 10.667 8.829 -1.4172 0.3553 0.0257 10591TIP3 OH286395 1.842 7.406 14.318 -0.0778 -0.3140 -0.3588 10591TIP3 H186396 1.935 7.393 14.304 0.2044 1.5173 -0.5244 10591TIP3 H286397 1.828 7.386 14.410 0.6794 0.3303 -0.0928 10592TIP3 OH286398 5.940 3.817 10.907 0.1928 0.5527 0.0481 10592TIP3 H186399 5.863 3.786 10.954 0.1735 0.5042 -0.0166 10592TIP3 H286400 5.961 3.901 10.949 0.5703 0.1976 0.5837 10593TIP3 OH286401 10.866 3.095 13.912 -0.3539 -0.1917 -0.1084 10593TIP3 H186402 10.912 3.032 13.856 -0.4249 -0.0691 -0.3045 10593TIP3 H286403 10.773 3.077 13.899 -0.3963 -2.2933 2.3663 10594TIP3 OH286404 10.460 1.040 10.329 -0.3547 0.1270 0.2664 10594TIP3 H186405 10.451 1.075 10.418 -1.1886 2.4602 -0.6579 10594TIP3 H286406 10.396 1.090 10.277 1.2915 0.0674 -1.9761 10595TIP3 OH286407 5.806 6.413 9.723 0.4397 -0.3012 0.5532 10595TIP3 H186408 5.721 6.376 9.744 0.0055 1.5214 2.3423 10595TIP3 H286409 5.864 6.337 9.713 -1.3670 -1.5786 -0.8282 10596TIP3 OH286410 7.102 1.415 12.929 -0.1170 -0.4446 -0.0455 10596TIP3 H186411 7.194 1.427 12.952 -0.2786 0.4193 0.1987 10596TIP3 H286412 7.101 1.415 12.833 0.0874 0.0684 -0.0546 10597TIP3 OH286413 4.931 2.838 7.448 -0.5674 0.2560 -0.2181 10597TIP3 H186414 5.021 2.817 7.425 -0.5083 1.1129 -0.8196 10597TIP3 H286415 4.937 2.882 7.533 -0.4967 -0.3771 0.1049 10598TIP3 OH286416 5.625 8.772 9.562 0.2216 0.0945 -0.3431 10598TIP3 H186417 5.585 8.707 9.503 0.5566 -0.6928 0.2824 10598TIP3 H286418 5.598 8.856 9.526 -0.7291 -0.3948 -0.8226 10599TIP3 OH286419 11.186 10.361 11.096 -0.0803 0.1229 -0.5948 10599TIP3 H186420 11.262 10.415 11.116 0.5957 -1.3037 0.8829 10599TIP3 H286421 11.139 10.354 11.179 0.1229 -1.9551 -0.6201 10600TIP3 OH286422 3.623 6.317 11.685 0.1546 -0.4339 0.1665 10600TIP3 H186423 3.681 6.336 11.611 -1.1894 -0.9331 -1.0818 10600TIP3 H286424 3.575 6.398 11.700 1.0671 -0.0451 1.1470 10601TIP3 OH286425 3.526 3.214 10.775 -0.3354 -0.1105 0.6785 10601TIP3 H186426 3.581 3.221 10.697 0.9153 1.7207 1.6469 10601TIP3 H286427 3.496 3.303 10.792 0.3559 -0.2338 2.9073 10602TIP3 OH286428 4.929 7.088 12.282 -0.4145 0.1727 0.5089 10602TIP3 H186429 4.996 7.028 12.313 -2.1025 -0.6425 2.8984 10602TIP3 H286430 4.969 7.134 12.209 2.7307 -0.2310 1.8406 10603TIP3 OH286431 4.324 8.194 10.829 -0.2063 -0.1676 0.0574 10603TIP3 H186432 4.283 8.109 10.844 -0.5295 -0.3954 -1.8279 10603TIP3 H286433 4.418 8.175 10.822 -0.4369 -0.8398 -2.6526 10604TIP3 OH286434 6.137 2.143 8.870 -0.0104 -0.1491 0.2921 10604TIP3 H186435 6.083 2.195 8.929 0.1349 -0.3034 0.5638 10604TIP3 H286436 6.088 2.062 8.857 0.5138 -0.6187 1.1669 10605TIP3 OH286437 8.158 0.810 8.737 -0.1841 -0.0472 0.1044 10605TIP3 H186438 8.149 0.895 8.780 0.4598 -0.2510 0.6602 10605TIP3 H286439 8.225 0.824 8.670 -0.2610 -0.0635 0.0225 10606TIP3 OH286440 -0.007 2.090 13.322 0.0971 -0.1131 0.0106 10606TIP3 H186441 0.037 2.175 13.315 2.1759 -1.0196 1.2047 10606TIP3 H286442 -0.015 2.074 13.416 -1.4914 -0.6749 -0.1882 10607TIP3 OH286443 2.031 1.023 10.254 -0.0593 -0.1719 -0.6239 10607TIP3 H186444 1.962 1.001 10.191 -0.1394 1.6269 -1.2252 10607TIP3 H286445 2.097 0.955 10.242 -0.6544 -0.5827 -1.7457 10608TIP3 OH286446 5.337 10.935 10.496 0.5585 -0.0925 0.6214 10608TIP3 H186447 5.324 10.872 10.566 2.0287 -0.6383 0.4568 10608TIP3 H286448 5.356 10.882 10.419 -0.1465 0.5187 0.0094 10609TIP3 OH286449 10.724 8.195 8.626 -0.0839 -0.1963 -0.2496 10609TIP3 H186450 10.801 8.172 8.677 0.3077 -2.2527 -1.6316 10609TIP3 H286451 10.651 8.189 8.688 0.7402 0.9258 0.8663 10610TIP3 OH286452 7.791 5.300 10.902 -0.0797 0.8300 0.0020 10610TIP3 H186453 7.856 5.303 10.973 -1.0846 0.6741 0.9644 10610TIP3 H286454 7.791 5.208 10.874 1.0370 1.0937 -0.9070 10611TIP3 OH286455 10.876 0.944 13.207 0.1277 0.1559 0.2655 10611TIP3 H186456 10.869 1.002 13.283 1.0665 0.9175 -0.2059 10611TIP3 H286457 10.856 1.000 13.132 0.5645 -0.2527 -0.1616 10612TIP3 OH286458 10.493 1.043 12.529 0.5147 -0.3462 0.6923 10612TIP3 H186459 10.587 1.054 12.546 1.1493 -2.5985 -0.8613 10612TIP3 H286460 10.482 1.069 12.438 -0.2080 -0.8587 0.6232 10613TIP3 OH286461 5.743 4.045 9.332 0.2752 -0.0761 0.2652 10613TIP3 H186462 5.718 3.975 9.392 -0.1707 0.4215 0.6747 10613TIP3 H286463 5.839 4.039 9.327 0.3470 0.0267 1.2328 10614TIP3 OH286464 2.050 6.855 10.286 0.6546 -0.0615 -0.4527 10614TIP3 H186465 2.061 6.868 10.192 1.5576 0.9489 -0.2269 10614TIP3 H286466 2.065 6.761 10.298 -1.5588 -0.6293 -1.5545 10615TIP3 OH286467 9.953 3.687 14.877 -0.4647 -0.7171 0.4987 10615TIP3 H186468 9.940 3.622 14.946 -1.9143 0.6092 1.5561 10615TIP3 H286469 9.896 3.760 14.901 -1.6589 -0.4833 -2.5033 10616TIP3 OH286470 9.211 3.234 8.447 -0.0130 0.5866 -0.2644 10616TIP3 H186471 9.204 3.219 8.352 0.0446 1.9001 -0.4889 10616TIP3 H286472 9.177 3.322 8.460 -0.0234 0.4139 0.9481 10617TIP3 OH286473 8.291 10.089 9.518 -0.1932 -0.6991 -0.3523 10617TIP3 H186474 8.202 10.114 9.495 -0.6488 -1.5951 0.3641 10617TIP3 H286475 8.322 10.160 9.575 0.6892 1.1584 -2.9769 10618TIP3 OH286476 10.297 10.058 9.226 -0.2373 -0.4137 0.2740 10618TIP3 H186477 10.306 9.984 9.166 -2.6146 -1.5351 1.1787 10618TIP3 H286478 10.296 10.019 9.313 -3.2746 0.3787 0.7156 10619TIP3 OH286479 4.218 5.300 13.488 -0.0356 0.1989 0.2853 10619TIP3 H186480 4.129 5.269 13.507 -0.7826 2.6864 1.1698 10619TIP3 H286481 4.242 5.353 13.563 1.9968 0.0916 -0.2225 10620TIP3 OH286482 7.049 10.518 9.660 0.0767 0.6693 -0.0349 10620TIP3 H186483 7.078 10.448 9.719 2.4744 1.5323 -0.0838 10620TIP3 H286484 7.050 10.478 9.574 0.6304 0.5081 0.0398 10621TIP3 OH286485 6.679 1.891 13.757 0.2833 0.0014 0.4178 10621TIP3 H186486 6.637 1.844 13.829 -0.1084 -0.4592 -0.0972 10621TIP3 H286487 6.768 1.906 13.787 0.1561 -0.2927 0.9540 10622TIP3 OH286488 4.833 8.058 13.058 -0.4324 0.2721 0.6812 10622TIP3 H186489 4.823 8.018 13.144 0.8735 -1.0168 0.2779 10622TIP3 H286490 4.866 8.146 13.075 2.4495 -0.8541 1.4894 10623TIP3 OH286491 6.989 6.611 10.180 0.4714 0.3494 -0.1384 10623TIP3 H186492 7.021 6.564 10.102 -0.4803 0.5849 -0.6838 10623TIP3 H286493 7.014 6.702 10.165 3.8092 -0.0942 1.6814 10624TIP3 OH286494 9.705 6.215 13.878 -0.3651 0.1057 -0.0710 10624TIP3 H186495 9.757 6.247 13.804 0.1652 0.0337 0.2675 10624TIP3 H286496 9.651 6.290 13.903 -1.4449 -0.2232 -1.3002 10625TIP3 OH286497 8.562 1.129 10.760 0.4443 0.0761 0.0887 10625TIP3 H186498 8.604 1.054 10.717 -1.3332 -1.4678 0.9018 10625TIP3 H286499 8.598 1.129 10.849 -0.0959 -0.3287 0.3211 10626TIP3 OH286500 8.284 3.835 7.665 0.1511 0.3318 0.2686 10626TIP3 H186501 8.376 3.818 7.647 -0.0195 1.4688 -2.1160 10626TIP3 H286502 8.237 3.767 7.615 -0.3073 0.3657 0.6469 10627TIP3 OH286503 5.646 3.795 12.977 -0.1175 0.3227 0.1130 10627TIP3 H186504 5.683 3.870 12.930 0.7064 -1.5598 -2.4503 10627TIP3 H286505 5.710 3.775 13.045 -0.8267 2.4680 1.5148 10628TIP3 OH286506 6.529 8.064 8.848 -0.2814 -0.5436 -0.1067 10628TIP3 H186507 6.519 8.079 8.754 1.8175 -1.1386 -0.4614 10628TIP3 H286508 6.489 7.979 8.863 -2.1075 0.2610 -0.1116 10629TIP3 OH286509 6.497 0.164 13.999 0.2281 -0.0942 -0.0160 10629TIP3 H186510 6.415 0.211 13.986 0.3926 0.1826 -0.0604 10629TIP3 H286511 6.565 0.231 13.991 0.3793 -0.0248 1.5784 10630TIP3 OH286512 10.883 5.436 10.114 0.0256 -0.1460 -0.4222 10630TIP3 H186513 10.851 5.444 10.204 1.1747 0.9185 -0.0912 10630TIP3 H286514 10.925 5.349 10.111 0.6335 0.1127 0.2934 10631TIP3 OH286515 4.566 9.076 8.401 -0.2975 -0.0965 -0.5718 10631TIP3 H186516 4.521 8.995 8.378 -1.7331 0.8736 -1.3867 10631TIP3 H286517 4.657 9.051 8.415 -0.9425 -2.0368 0.4574 10632TIP3 OH286518 8.698 9.768 7.826 0.6460 -0.6694 -0.3148 10632TIP3 H186519 8.692 9.757 7.921 -2.6035 1.4570 -0.1105 10632TIP3 H286520 8.658 9.688 7.791 -0.9516 -0.1604 0.2647 10633TIP3 OH286521 10.826 4.541 7.833 -0.4864 0.0280 -0.1205 10633TIP3 H186522 10.734 4.552 7.806 0.4188 3.5761 -2.3978 10633TIP3 H286523 10.863 4.482 7.768 -0.9861 -1.1489 0.6151 10634TIP3 OH286524 10.579 3.610 14.661 -0.3945 -0.8078 -0.1253 10634TIP3 H186525 10.523 3.556 14.716 -1.3782 0.3411 0.0402 10634TIP3 H286526 10.564 3.699 14.691 2.2526 -0.5172 0.5461 10635TIP3 OH286527 6.626 4.330 11.480 -0.1389 0.0136 0.4507 10635TIP3 H186528 6.578 4.394 11.532 1.2001 0.1109 1.6166 10635TIP3 H286529 6.689 4.381 11.430 0.2125 -0.2999 0.5678 10636TIP3 OH286530 11.200 11.381 11.932 0.0923 -0.1239 -0.0719 10636TIP3 H186531 11.250 11.452 11.970 -1.9715 0.8700 0.9664 10636TIP3 H286532 11.206 11.394 11.837 1.4744 0.1508 0.0466 10637TIP3 OH286533 4.155 5.312 10.383 -0.2312 0.2913 0.4502 10637TIP3 H186534 4.224 5.296 10.318 -0.9886 0.2605 -0.3630 10637TIP3 H286535 4.137 5.406 10.375 -1.4358 0.0015 -0.5416 10638TIP3 OH286536 8.275 0.685 14.234 -0.4249 -0.1739 0.2793 10638TIP3 H186537 8.326 0.620 14.282 -0.5297 -0.4423 0.0302 10638TIP3 H286538 8.329 0.764 14.237 -0.1071 -0.3868 0.2338 10639TIP3 OH286539 0.656 2.871 12.947 0.0979 -1.0003 -0.3689 10639TIP3 H186540 0.662 2.948 12.890 0.6479 -1.1776 -0.5462 10639TIP3 H286541 0.623 2.906 13.030 1.7972 -0.3086 0.0581 10640TIP3 OH286542 0.720 3.319 9.617 0.0113 0.2241 0.1493 10640TIP3 H186543 0.670 3.298 9.538 -0.7540 0.1195 0.6591 10640TIP3 H286544 0.751 3.234 9.649 0.5672 0.2911 -0.1841 10641TIP3 OH286545 8.092 8.166 12.222 -0.3572 0.6011 -1.0707 10641TIP3 H186546 8.153 8.095 12.246 0.4874 0.8461 -2.4024 10641TIP3 H286547 8.075 8.210 12.305 -0.3952 -0.7586 -0.3160 10642TIP3 OH286548 0.399 9.434 9.027 -0.1434 0.1252 0.2845 10642TIP3 H186549 0.362 9.379 8.958 -0.7598 1.6166 -0.6189 10642TIP3 H286550 0.383 9.524 8.998 -0.4293 0.8110 2.3629 10643TIP3 OH286551 7.715 6.380 10.727 0.2925 0.1025 -0.2707 10643TIP3 H186552 7.668 6.463 10.736 0.5763 0.1149 1.3424 10643TIP3 H286553 7.679 6.324 10.796 0.3288 -1.0165 -1.1382 10644TIP3 OH286554 1.985 10.248 10.432 0.0259 0.4976 -0.2611 10644TIP3 H186555 2.039 10.262 10.354 -1.6125 2.5142 -1.1225 10644TIP3 H286556 2.011 10.162 10.464 2.8202 0.8327 -1.3433 10645TIP3 OH286557 7.197 6.316 8.921 0.3159 0.0425 -0.1240 10645TIP3 H186558 7.292 6.319 8.909 0.4781 -1.4702 0.5496 10645TIP3 H286559 7.166 6.400 8.888 1.8667 0.4886 -0.5290 10646TIP3 OH286560 0.723 4.318 14.101 0.0676 0.0771 -0.0950 10646TIP3 H186561 0.700 4.330 14.193 1.2506 1.3752 0.0508 10646TIP3 H286562 0.639 4.301 14.058 -0.3617 -2.0201 1.3931 10647TIP3 OH286563 6.324 0.141 12.857 0.1610 -0.0098 -0.7104 10647TIP3 H186564 6.355 0.091 12.781 -2.2186 -1.1833 -0.9875 10647TIP3 H286565 6.229 0.143 12.848 -0.0964 1.0682 1.5094 10648TIP3 OH286566 7.877 9.318 11.288 0.0841 -1.2018 0.5297 10648TIP3 H186567 7.939 9.308 11.216 -0.8905 -0.6533 -0.4320 10648TIP3 H286568 7.844 9.229 11.303 -0.8371 -1.1157 -0.7906 10649TIP3 OH286569 11.297 5.236 8.584 0.3227 -0.2177 -0.0536 10649TIP3 H186570 11.385 5.251 8.549 0.9088 -1.0500 1.0280 10649TIP3 H286571 11.273 5.149 8.552 0.6189 -0.7297 1.0541 10650TIP3 OH286572 2.250 4.969 9.350 0.6039 -0.0772 -0.2651 10650TIP3 H186573 2.202 4.982 9.431 0.1149 -0.5864 -0.4670 10650TIP3 H286574 2.302 4.890 9.365 1.6251 0.6374 0.0624 10651TIP3 OH286575 7.883 11.123 8.678 0.1315 0.5617 -0.2066 10651TIP3 H186576 7.965 11.137 8.631 -0.5530 0.9092 -1.3262 10651TIP3 H286577 7.838 11.054 8.629 0.5836 -1.1001 1.5330 10652TIP3 OH286578 2.814 2.968 8.758 -0.0820 0.4238 -0.0468 10652TIP3 H186579 2.842 3.003 8.843 -0.9608 2.1645 -0.4266 10652TIP3 H286580 2.895 2.959 8.708 0.7841 -2.8825 1.6681 10653TIP3 OH286581 1.345 0.813 12.105 0.4028 0.6728 -0.0228 10653TIP3 H186582 1.427 0.788 12.147 1.6552 1.1951 -2.0102 10653TIP3 H286583 1.297 0.731 12.096 0.9671 0.2619 0.6362 10654TIP3 OH286584 2.964 6.890 8.529 0.2243 0.1159 0.1217 10654TIP3 H186585 3.027 6.959 8.508 0.4838 0.3760 1.6710 10654TIP3 H286586 2.926 6.917 8.613 -0.5928 -0.9992 0.1314 10655TIP3 OH286587 1.756 4.741 8.424 -0.1068 0.2430 0.4187 10655TIP3 H186588 1.839 4.702 8.394 -0.3088 -0.3084 0.5718 10655TIP3 H286589 1.698 4.666 8.437 -0.5624 0.6151 0.5238 10656TIP3 OH286590 2.962 10.990 8.684 -0.3779 -0.4717 0.2127 10656TIP3 H186591 2.869 11.010 8.699 -0.2942 -1.2740 2.1066 10656TIP3 H286592 2.991 10.952 8.767 1.2597 -1.6600 -0.8640 10657TIP3 OH286593 9.940 9.126 13.316 -0.0425 0.6580 -0.0296 10657TIP3 H186594 9.894 9.200 13.355 -0.0664 -0.1822 1.6023 10657TIP3 H286595 9.887 9.049 13.339 -0.2313 0.1218 -2.0131 10658TIP3 OH286596 5.311 11.483 13.642 0.3817 -0.2026 -0.2883 10658TIP3 H186597 5.275 11.530 13.566 2.9474 -0.3333 -1.7039 10658TIP3 H286598 5.294 11.541 13.716 -0.0010 1.1325 -1.3670 10659TIP3 OH286599 6.126 2.565 14.131 0.1760 -0.3135 -0.3984 10659TIP3 H186600 6.194 2.510 14.169 -0.2058 -1.0693 -0.7907 10659TIP3 H286601 6.104 2.523 14.048 -1.4666 -0.6565 0.1667 10660TIP3 OH286602 2.977 6.467 8.496 0.4095 -0.1135 -0.4633 10660TIP3 H186603 3.058 6.518 8.491 1.0943 -1.3234 -3.3316 10660TIP3 H286604 2.911 6.522 8.456 -0.0068 0.4437 0.9256 10661TIP3 OH286605 5.434 8.531 11.861 -0.5506 0.0584 0.0680 10661TIP3 H186606 5.396 8.554 11.945 1.1418 2.5504 0.2679 10661TIP3 H286607 5.441 8.614 11.814 2.2704 -0.5774 -0.8966 10662TIP3 OH286608 2.119 6.911 9.747 0.3205 0.2110 0.0927 10662TIP3 H186609 2.140 6.828 9.705 -0.7366 -0.2353 0.4180 10662TIP3 H286610 2.026 6.924 9.730 0.7944 2.1591 -1.3824 10663TIP3 OH286611 10.786 5.336 14.075 0.2890 -0.4683 -0.8433 10663TIP3 H186612 10.810 5.343 13.983 0.1755 1.2958 -0.7760 10663TIP3 H286613 10.808 5.422 14.112 -0.1414 -0.9699 0.6612 10664TIP3 OH286614 11.197 2.116 14.446 -0.1623 0.3885 0.8316 10664TIP3 H186615 11.283 2.095 14.411 -0.3872 -1.0056 1.0795 10664TIP3 H286616 11.145 2.141 14.369 -0.3247 -1.5385 0.2542 10665TIP3 OH286617 9.977 5.830 12.887 -0.0020 0.5781 0.1346 10665TIP3 H186618 10.015 5.806 12.971 -0.2392 -0.6547 -0.0803 10665TIP3 H286619 10.050 5.829 12.825 0.0046 0.4852 0.1438 10666TIP3 OH286620 5.949 0.312 10.210 -0.0503 0.0750 -0.1787 10666TIP3 H186621 6.017 0.375 10.187 0.0753 0.1651 0.4146 10666TIP3 H286622 5.954 0.306 10.305 0.6184 -1.6038 -0.3000 10667TIP3 OH286623 11.492 1.438 10.030 0.4509 -0.1206 1.0015 10667TIP3 H186624 11.455 1.511 10.079 -0.7052 -0.6863 0.9921 10667TIP3 H286625 11.476 1.361 10.085 2.1032 -0.3268 1.2465 10668TIP3 OH286626 1.096 6.898 13.683 -0.6109 0.1651 -0.3729 10668TIP3 H186627 1.043 6.872 13.609 -0.8134 -0.1508 -0.1181 10668TIP3 H286628 1.037 6.893 13.758 -0.1554 -0.4593 -0.0447 10669TIP3 OH286629 10.490 7.689 13.662 -0.5868 -0.4311 0.3728 10669TIP3 H186630 10.544 7.765 13.685 0.0263 -0.9008 0.5123 10669TIP3 H286631 10.460 7.707 13.573 1.4760 -1.0730 -0.5088 10670TIP3 OH286632 4.932 1.451 13.052 0.0602 0.2217 0.3881 10670TIP3 H186633 4.887 1.519 13.002 0.7849 0.8803 0.6021 10670TIP3 H286634 4.865 1.415 13.110 -0.1395 1.3768 0.9083 10671TIP3 OH286635 9.012 11.262 10.881 0.8285 -0.5426 0.0319 10671TIP3 H186636 8.953 11.271 10.806 0.0424 -0.1359 0.6860 10671TIP3 H286637 9.027 11.168 10.889 -0.9296 -0.8084 0.7340 10672TIP3 OH286638 2.742 0.220 7.784 0.3805 -0.2232 -0.0024 10672TIP3 H186639 2.663 0.165 7.780 1.0810 -1.2064 -0.7231 10672TIP3 H286640 2.792 0.195 7.707 1.8621 -0.3464 0.9680 10673TIP3 OH286641 8.678 1.955 10.525 -0.1584 0.2318 -0.0099 10673TIP3 H186642 8.714 1.869 10.501 2.8173 1.0085 1.1373 10673TIP3 H286643 8.717 2.015 10.461 1.4146 1.2328 1.7643 10674TIP3 OH286644 6.583 4.420 13.734 0.0927 0.4341 -0.3295 10674TIP3 H186645 6.488 4.413 13.732 0.1298 -0.4526 0.5417 10674TIP3 H286646 6.604 4.430 13.827 0.7971 1.6407 -0.5890 10675TIP3 OH286647 2.087 0.685 11.154 -0.4938 0.4904 -0.1956 10675TIP3 H186648 1.995 0.685 11.128 -0.2855 -2.1632 -1.2598 10675TIP3 H286649 2.086 0.665 11.247 -0.9943 -0.4886 -0.4030 10676TIP3 OH286650 4.513 7.271 10.982 0.2410 -0.8700 0.6656 10676TIP3 H186651 4.606 7.281 11.002 0.2344 1.3119 -0.0649 10676TIP3 H286652 4.469 7.324 11.048 -0.3300 -0.5167 0.0171 10677TIP3 OH286653 7.243 11.331 14.583 -0.2657 -0.1780 0.0035 10677TIP3 H186654 7.258 11.335 14.488 0.2329 0.8435 0.1224 10677TIP3 H286655 7.313 11.274 14.616 -0.8604 -1.1239 -0.3129 10678TIP3 OH286656 7.912 1.860 13.551 -0.4844 -0.1243 -0.1079 10678TIP3 H186657 7.927 1.766 13.560 -1.0223 -0.1331 0.8625 10678TIP3 H286658 8.000 1.899 13.556 -0.3670 -0.4847 0.9132 10679TIP3 OH286659 9.694 7.493 11.982 0.3996 0.3196 0.1381 10679TIP3 H186660 9.662 7.542 11.906 -0.0140 -0.6042 -0.3003 10679TIP3 H286661 9.727 7.560 12.042 -1.2713 1.2186 0.0978 10680TIP3 OH286662 9.237 3.890 7.991 0.0280 -0.2860 -0.7759 10680TIP3 H186663 9.194 3.962 7.945 -1.4346 -0.8156 -0.3164 10680TIP3 H286664 9.298 3.934 8.052 1.9059 0.4139 -3.0224 10681TIP3 OH286665 6.079 6.782 14.152 0.1451 -0.4915 0.0765 10681TIP3 H186666 6.086 6.875 14.175 0.8127 -0.5154 0.0040 10681TIP3 H286667 6.095 6.780 14.058 -2.1650 -0.4389 -0.3791 10682TIP3 OH286668 10.576 1.455 8.662 -0.7223 0.1446 -0.2913 10682TIP3 H186669 10.582 1.519 8.592 -0.8785 0.2230 -0.2330 10682TIP3 H286670 10.553 1.506 8.740 -0.3499 0.0875 -0.1377 10683TIP3 OH286671 9.378 7.814 10.860 -0.4008 0.5194 0.0589 10683TIP3 H186672 9.448 7.858 10.909 -1.5646 1.9535 0.5232 10683TIP3 H286673 9.424 7.766 10.791 1.0769 0.8966 0.7197 10684TIP3 OH286674 0.912 5.592 10.984 0.2947 -0.0631 -0.2626 10684TIP3 H186675 0.910 5.680 10.947 -1.6966 -0.4002 -1.0760 10684TIP3 H286676 0.910 5.534 10.908 0.2673 -0.7965 0.2880 10685TIP3 OH286677 5.246 1.900 13.199 -0.1397 0.0060 0.1261 10685TIP3 H186678 5.245 1.849 13.118 1.3983 -0.9693 0.6812 10685TIP3 H286679 5.222 1.838 13.268 -0.1864 0.5136 0.5790 10686TIP3 OH286680 5.458 5.308 11.272 -0.4079 0.1521 0.1354 10686TIP3 H186681 5.549 5.279 11.277 -0.5059 -0.1907 -0.0277 10686TIP3 H286682 5.407 5.232 11.302 -0.7643 -0.5461 -2.0480 10687TIP3 OH286683 1.811 8.629 13.690 0.3967 -0.3485 0.2645 10687TIP3 H186684 1.726 8.613 13.649 1.1855 1.0131 -2.0692 10687TIP3 H286685 1.804 8.719 13.723 1.0141 -0.1375 -0.1743 10688TIP3 OH286686 7.886 3.646 8.392 -0.7805 0.2489 -0.3253 10688TIP3 H186687 7.828 3.723 8.392 -1.4802 -0.2533 0.9233 10688TIP3 H286688 7.953 3.667 8.456 -1.0905 -0.2476 0.1734 10689TIP3 OH286689 7.868 11.190 7.606 -0.0484 -0.0943 -0.2153 10689TIP3 H186690 7.825 11.105 7.594 1.8085 -0.9337 -1.1906 10689TIP3 H286691 7.857 11.235 7.522 0.4708 -0.0779 -0.2756 10690TIP3 OH286692 3.636 11.450 14.499 -0.0231 0.2189 -0.2344 10690TIP3 H186693 3.726 11.475 14.520 1.0359 -3.0836 -0.2297 10690TIP3 H286694 3.620 11.489 14.413 1.3132 1.0794 -0.1277 10691TIP3 OH286695 8.678 2.653 8.114 -0.4033 0.0543 -0.5363 10691TIP3 H186696 8.612 2.722 8.113 -0.1258 0.3297 -1.4127 10691TIP3 H286697 8.743 2.683 8.178 1.4157 2.3308 -3.1820 10692TIP3 OH286698 11.252 9.685 14.045 -0.5697 -0.2396 0.5532 10692TIP3 H186699 11.329 9.634 14.071 -0.9787 0.1163 2.6000 10692TIP3 H286700 11.243 9.667 13.951 0.8184 -1.8706 0.6716 10693TIP3 OH286701 6.109 2.110 9.848 0.7708 -0.3483 -0.2716 10693TIP3 H186702 6.048 2.071 9.911 -0.8376 0.5367 -1.2468 10693TIP3 H286703 6.186 2.053 9.852 -0.4950 -2.1096 0.2532 10694TIP3 OH286704 6.242 6.918 9.135 -0.1358 -0.4791 -0.6056 10694TIP3 H186705 6.166 6.969 9.162 0.1456 -0.3645 -0.0045 10694TIP3 H286706 6.211 6.828 9.132 -0.4198 -0.3727 -0.8305 10695TIP3 OH286707 0.210 1.709 9.348 0.2271 -0.4372 0.0593 10695TIP3 H186708 0.273 1.779 9.367 -0.5317 0.5171 -0.8314 10695TIP3 H286709 0.195 1.667 9.432 1.5787 -0.2828 0.4042 10696TIP3 OH286710 9.224 5.149 14.230 0.0643 0.4150 -0.0066 10696TIP3 H186711 9.220 5.210 14.156 -1.0166 0.8827 0.4127 10696TIP3 H286712 9.317 5.129 14.240 0.1199 -1.0275 -2.5949 10697TIP3 OH286713 1.144 6.326 10.665 -0.8601 0.5007 -0.1007 10697TIP3 H186714 1.190 6.316 10.748 0.0543 -0.1758 -0.6750 10697TIP3 H286715 1.118 6.418 10.663 0.1098 0.7966 0.4167 10698TIP3 OH286716 8.080 3.902 12.430 -0.1348 0.4119 -0.2017 10698TIP3 H186717 8.033 3.882 12.511 0.1609 -1.1366 -0.3870 10698TIP3 H286718 8.085 3.818 12.384 1.3683 0.8757 -0.9430 10699TIP3 OH286719 2.138 7.396 8.371 -0.2175 -0.4300 -0.9167 10699TIP3 H186720 2.162 7.336 8.301 -0.0261 -1.1990 -0.1985 10699TIP3 H286721 2.221 7.419 8.414 -0.2912 0.3102 -1.1463 10700TIP3 OH286722 2.831 3.789 7.838 0.2995 -0.1980 -0.3337 10700TIP3 H186723 2.767 3.835 7.783 1.2563 1.1793 -0.3406 10700TIP3 H286724 2.784 3.712 7.870 -1.9939 1.7151 1.1611 10701TIP3 OH286725 1.986 1.762 7.793 -0.4161 0.0241 -0.6016 10701TIP3 H186726 1.990 1.852 7.828 2.4284 -0.6159 1.0497 10701TIP3 H286727 1.893 1.742 7.790 -1.0674 1.6777 2.8568 10702TIP3 OH286728 2.549 11.052 12.023 -0.2927 0.1696 -0.0007 10702TIP3 H186729 2.612 11.106 12.072 -0.0994 -0.2658 0.2316 10702TIP3 H286730 2.507 11.114 11.963 1.3656 0.2278 -1.1797 10703TIP3 OH286731 3.965 9.153 9.187 0.5454 0.1594 -0.1300 10703TIP3 H186732 4.004 9.127 9.270 -1.2455 1.1209 1.0659 10703TIP3 H286733 3.895 9.090 9.172 0.5320 0.2937 -0.6639 10704TIP3 OH286734 1.446 8.409 9.918 -0.3817 0.3325 0.0248 10704TIP3 H186735 1.534 8.433 9.887 -0.5425 2.0907 0.8002 10704TIP3 H286736 1.459 8.327 9.965 0.3416 -0.9236 -2.1997 10705TIP3 OH286737 8.971 2.456 10.201 0.0365 0.4390 -0.0954 10705TIP3 H186738 9.012 2.500 10.126 -0.3705 -0.7376 -1.0173 10705TIP3 H286739 9.036 2.391 10.229 0.7440 1.7183 1.4271 10706TIP3 OH286740 3.587 10.332 8.729 -0.2297 -0.9630 -0.2678 10706TIP3 H186741 3.503 10.336 8.684 0.1787 0.0880 -0.9617 10706TIP3 H286742 3.573 10.270 8.800 -1.8679 -0.0914 0.2083 10707TIP3 OH286743 0.121 0.251 8.707 0.7884 0.3791 0.2649 10707TIP3 H186744 0.101 0.159 8.720 0.4140 0.4400 0.1432 10707TIP3 H286745 0.115 0.290 8.794 -1.4483 0.7371 0.0120 10708TIP3 OH286746 1.408 10.133 14.252 0.3588 0.4084 -0.5873 10708TIP3 H186747 1.402 10.054 14.198 0.2235 -0.0690 0.1197 10708TIP3 H286748 1.452 10.104 14.332 -0.8012 0.7726 0.2032 10709TIP3 OH286749 7.241 0.811 13.998 0.8592 0.2999 -0.1314 10709TIP3 H186750 7.291 0.731 13.987 -0.6170 -0.6448 -0.2111 10709TIP3 H286751 7.149 0.783 14.000 0.2923 1.9948 -0.3106 10710TIP3 OH286752 2.164 10.867 8.188 -0.2380 -0.2197 0.1329 10710TIP3 H186753 2.087 10.903 8.232 -1.8595 -1.7736 -1.2517 10710TIP3 H286754 2.175 10.921 8.110 0.2248 0.1468 0.4509 10711TIP3 OH286755 0.379 10.772 13.772 0.2268 0.8840 -0.3411 10711TIP3 H186756 0.388 10.863 13.799 -1.3252 0.6671 1.0744 10711TIP3 H286757 0.307 10.773 13.710 2.1960 1.0073 -2.7693 10712TIP3 OH286758 3.266 8.380 14.825 0.2045 0.1051 0.3119 10712TIP3 H186759 3.209 8.337 14.889 -0.8514 1.7672 0.5516 10712TIP3 H286760 3.272 8.471 14.856 2.0865 0.2372 -0.3419 10713TIP3 OH286761 2.854 11.364 9.001 -0.0353 0.4962 -0.2496 10713TIP3 H186762 2.765 11.363 9.038 -0.2083 -0.8277 -0.6588 10713TIP3 H286763 2.841 11.365 8.907 0.4144 2.7157 -0.3345 10714TIP3 OH286764 8.923 7.641 11.118 -0.5605 -0.2788 0.2951 10714TIP3 H186765 9.012 7.664 11.089 -0.5045 -0.8378 0.0014 10714TIP3 H286766 8.923 7.660 11.212 -0.3049 0.2449 0.1981 10715TIP3 OH286767 0.258 0.618 9.056 0.2290 0.1744 0.2340 10715TIP3 H186768 0.274 0.638 8.964 -1.7969 0.5104 -0.0867 10715TIP3 H286769 0.242 0.703 9.097 -0.4746 -0.0860 0.5276 10716TIP3 OH286770 6.261 11.101 9.059 0.3345 0.8541 -0.2342 10716TIP3 H186771 6.353 11.124 9.044 0.1887 0.3764 -2.0633 10716TIP3 H286772 6.221 11.184 9.086 0.9236 1.5563 -1.3883 10717TIP3 OH286773 7.366 7.981 10.548 0.5738 -0.4036 0.7165 10717TIP3 H186774 7.321 7.985 10.464 2.4038 -0.6474 -0.3286 10717TIP3 H286775 7.310 7.927 10.603 -0.5204 -0.4716 -0.4227 10718TIP3 OH286776 5.889 7.176 13.250 0.2782 -0.3334 -0.1045 10718TIP3 H186777 5.837 7.095 13.249 -1.3535 0.6785 -1.1551 10718TIP3 H286778 5.934 7.175 13.165 -0.3812 0.2290 -0.4709 10719TIP3 OH286779 9.633 1.485 21.771 -0.1818 -0.1795 -1.0954 10719TIP3 H186780 9.672 1.482 21.858 0.6641 -0.0188 -1.4523 10719TIP3 H286781 9.577 1.408 21.766 -1.6049 0.7360 0.2069 10720TIP3 OH286782 8.298 2.258 11.617 -0.1979 0.0038 0.3163 10720TIP3 H186783 8.317 2.324 11.683 0.6533 -1.2309 1.3787 10720TIP3 H286784 8.380 2.249 11.568 -0.5012 0.1653 -0.2282 10721TIP3 OH286785 2.521 5.450 8.516 0.6466 0.2941 0.6805 10721TIP3 H186786 2.598 5.465 8.462 -0.2403 -0.5660 -0.9296 10721TIP3 H286787 2.539 5.366 8.560 -0.0354 -0.8490 -1.0898 10722TIP3 OH286788 9.385 10.901 13.810 -0.0644 -0.2238 0.1341 10722TIP3 H186789 9.343 10.858 13.884 2.2208 0.0417 1.7069 10722TIP3 H286790 9.417 10.829 13.755 -0.8683 -0.4329 -0.0651 10723TIP3 OH286791 10.385 3.240 13.634 -0.0644 0.2941 -0.3300 10723TIP3 H186792 10.406 3.275 13.720 -0.6025 1.5139 -0.6696 10723TIP3 H286793 10.301 3.196 13.646 0.5547 -0.8290 0.0714 10724TIP3 OH286794 1.806 4.214 12.916 -0.9481 0.7371 0.1050 10724TIP3 H186795 1.799 4.167 12.999 0.2274 0.4712 0.0804 10724TIP3 H286796 1.855 4.294 12.937 -0.3236 0.4980 -0.3760 10725TIP3 OH286797 10.875 10.456 1.534 0.2880 0.1089 0.3733 10725TIP3 H186798 10.790 10.497 1.522 1.4399 2.0171 -2.4630 10725TIP3 H286799 10.864 10.367 1.502 -0.1709 1.0384 -2.3033 10726TIP3 OH286800 9.456 0.616 12.817 -0.2491 -0.7415 0.1212 10726TIP3 H186801 9.402 0.561 12.761 -1.0837 0.5920 -0.4317 10726TIP3 H286802 9.457 0.570 12.901 -3.2840 -0.2697 0.5279 10727TIP3 OH286803 9.467 0.909 8.288 -0.3652 -0.5062 -0.4108 10727TIP3 H186804 9.397 0.972 8.274 -1.0945 -1.0946 0.4859 10727TIP3 H286805 9.528 0.924 8.216 -2.5936 -1.5801 -2.6704 10728TIP3 OH286806 9.501 1.277 8.140 -0.4698 0.4135 0.3889 10728TIP3 H186807 9.465 1.365 8.145 -0.5257 0.3871 0.4503 10728TIP3 H286808 9.465 1.242 8.058 -1.4207 0.0162 0.9617 10729TIP3 OH286809 2.807 4.256 11.914 -0.6274 -0.1932 -0.5322 10729TIP3 H186810 2.896 4.235 11.886 -0.2832 -0.7055 0.8555 10729TIP3 H286811 2.766 4.170 11.927 -0.8620 0.0251 0.2045 10730TIP3 OH286812 7.776 5.640 8.683 0.7539 0.1595 -0.2987 10730TIP3 H186813 7.823 5.720 8.659 1.8684 -0.6313 -0.8621 10730TIP3 H286814 7.718 5.624 8.608 1.3663 -0.1651 -0.7161 10731TIP3 OH286815 2.066 8.920 11.706 0.5598 -0.6664 -0.4852 10731TIP3 H186816 2.065 9.014 11.688 -2.3813 -0.2780 1.1326 10731TIP3 H286817 2.159 8.896 11.703 1.4516 2.3766 -0.4085 10732TIP3 OH286818 2.908 4.076 10.085 0.3403 -0.5083 0.4032 10732TIP3 H186819 2.977 4.009 10.087 1.7600 0.8257 -1.0562 10732TIP3 H286820 2.907 4.112 10.174 -0.4526 -2.4032 1.2180 10733TIP3 OH286821 9.830 6.580 11.221 0.1705 -0.4913 0.2242 10733TIP3 H186822 9.773 6.646 11.181 0.6074 0.1228 0.6063 10733TIP3 H286823 9.884 6.548 11.150 -0.1940 -0.6040 -0.0074 10734TIP3 OH286824 0.321 2.725 11.203 -0.2502 -0.3469 0.9992 10734TIP3 H186825 0.248 2.698 11.149 0.4872 2.4975 -1.6807 10734TIP3 H286826 0.323 2.820 11.197 2.3398 -0.1552 2.7865 10735TIP3 OH286827 1.279 2.766 1.837 -0.2714 -0.2888 0.1082 10735TIP3 H186828 1.204 2.767 1.896 -0.1567 -1.1577 0.2778 10735TIP3 H286829 1.332 2.692 1.866 0.5919 0.2322 -0.0934 10736TIP3 OH286830 7.865 0.525 12.744 -0.0333 0.0919 -0.1886 10736TIP3 H186831 7.900 0.482 12.822 0.3430 -0.7403 -0.7996 10736TIP3 H286832 7.847 0.615 12.772 -0.3723 -0.3207 0.9874 10737TIP3 OH286833 9.849 4.570 9.804 0.1271 -0.5738 0.0938 10737TIP3 H186834 9.786 4.519 9.752 -0.0276 -0.5225 0.2292 10737TIP3 H286835 9.847 4.530 9.891 -0.4570 0.0420 0.3755 10738TIP3 OH286836 3.845 2.448 11.060 0.1519 -0.3216 -0.0478 10738TIP3 H186837 3.801 2.527 11.029 1.3059 0.6139 0.6331 10738TIP3 H286838 3.826 2.446 11.153 -1.7645 -2.1260 -0.3981 10739TIP3 OH286839 1.368 4.913 11.812 -0.4994 -0.3030 -0.2917 10739TIP3 H186840 1.408 4.893 11.896 0.2557 0.2510 -0.5121 10739TIP3 H286841 1.419 4.863 11.748 -1.0622 -0.7154 -0.4327 10740TIP3 OH286842 6.850 8.111 13.491 0.6812 0.1513 0.0056 10740TIP3 H186843 6.868 8.195 13.447 0.4201 1.1135 1.6542 10740TIP3 H286844 6.758 8.093 13.470 1.2291 -0.7417 -1.9098 10741TIP3 OH286845 11.215 6.822 8.171 0.4501 1.0687 -0.1668 10741TIP3 H186846 11.175 6.807 8.085 0.5300 0.7634 -0.1506 10741TIP3 H286847 11.265 6.904 8.160 -0.1596 1.4413 -0.1904 10742TIP3 OH286848 10.074 11.018 9.235 0.2268 -0.1332 0.2516 10742TIP3 H186849 10.056 11.112 9.225 1.0688 -0.0003 -0.0789 10742TIP3 H286850 10.044 10.998 9.324 -0.5742 0.2916 0.0898 10743TIP3 OH286851 9.797 8.873 13.999 0.0559 0.0433 -0.1056 10743TIP3 H186852 9.735 8.894 13.930 -1.0797 0.9450 1.1266 10743TIP3 H286853 9.882 8.898 13.964 -0.1220 -1.8616 -2.0981 10744TIP3 OH286854 9.983 10.714 14.035 0.6567 0.2071 -0.2725 10744TIP3 H186855 10.049 10.768 14.079 -0.5115 1.1958 0.3198 10744TIP3 H286856 9.907 10.716 14.093 -0.9445 1.5662 -2.2777 10745TIP3 OH286857 9.579 1.760 8.162 -0.0005 0.0806 0.5438 10745TIP3 H186858 9.552 1.771 8.253 2.9376 0.4157 1.4834 10745TIP3 H286859 9.545 1.838 8.118 -0.1262 0.7071 1.7080 10746TIP3 OH286860 11.090 11.189 12.930 0.7756 -0.2337 0.4170 10746TIP3 H186861 11.057 11.262 12.877 1.3834 -0.8414 -0.8357 10746TIP3 H286862 11.017 11.167 12.987 -0.0094 0.2593 -0.3629 10747TIP3 OH286863 1.198 8.187 9.233 -0.8200 -0.3174 0.1571 10747TIP3 H186864 1.269 8.250 9.221 -1.6264 0.6131 0.0820 10747TIP3 H286865 1.184 8.150 9.145 -0.6449 -0.2683 0.1077 10748TIP3 OH286866 5.093 7.003 14.145 -0.0231 0.6819 -0.3513 10748TIP3 H186867 5.018 6.970 14.193 -1.6889 1.4077 -2.3045 10748TIP3 H286868 5.095 7.097 14.163 0.3329 0.6952 -0.4380 10749TIP3 OH286869 4.136 7.185 9.412 -0.3562 -0.2700 0.5893 10749TIP3 H186870 4.211 7.193 9.470 -2.4540 1.4923 3.3241 10749TIP3 H286871 4.120 7.274 9.380 0.5086 -1.1322 -2.5694 10750TIP3 OH286872 6.224 2.510 11.884 -0.0053 -0.4770 -0.1994 10750TIP3 H186873 6.275 2.496 11.965 0.2216 -1.4211 -0.4992 10750TIP3 H286874 6.282 2.563 11.829 -0.7363 1.5028 0.8014 10751TIP3 OH286875 5.272 7.525 8.289 -0.2426 -0.0621 0.0617 10751TIP3 H186876 5.357 7.559 8.317 -0.5749 -0.6808 2.0071 10751TIP3 H286877 5.245 7.582 8.218 2.3054 -0.5484 -1.4352 10752TIP3 OH286878 6.537 2.303 13.082 -0.5118 0.0438 0.1491 10752TIP3 H186879 6.576 2.270 13.000 2.0888 1.8921 0.5036 10752TIP3 H286880 6.589 2.261 13.151 1.9900 3.4787 0.6250 10753TIP3 OH286881 3.008 4.144 10.920 -0.1435 0.5205 -0.1712 10753TIP3 H186882 2.955 4.221 10.941 -1.8132 -0.5013 -0.4327 10753TIP3 H286883 2.959 4.099 10.851 0.5710 -0.9865 0.2558 10754TIP3 OH286884 6.706 11.202 8.689 0.0464 0.3642 0.5256 10754TIP3 H186885 6.685 11.124 8.740 1.2222 -0.9846 -0.9666 10754TIP3 H286886 6.800 11.215 8.702 0.0862 0.8314 -0.1788 10755TIP3 OH286887 10.582 6.250 13.705 -0.1325 -0.2780 -0.0311 10755TIP3 H186888 10.613 6.199 13.780 -2.0348 -0.5573 0.6046 10755TIP3 H286889 10.618 6.338 13.720 -1.4496 -0.0133 1.8840 10756TIP3 OH286890 10.510 2.350 9.707 0.6234 -0.1721 0.0288 10756TIP3 H186891 10.476 2.354 9.796 0.7088 -1.0326 0.1063 10756TIP3 H286892 10.438 2.384 9.653 0.0301 -0.9636 0.2960 10757TIP3 OH286893 8.257 0.589 14.990 -0.3597 -0.7072 -0.2141 10757TIP3 H186894 8.255 0.528 14.916 -0.2966 -0.0464 -0.7713 10757TIP3 H286895 8.215 0.668 14.957 -0.2625 -0.3757 0.4363 10758TIP3 OH286896 9.624 6.195 12.805 0.1538 -0.9157 0.1217 10758TIP3 H186897 9.656 6.181 12.894 -0.3744 1.0492 0.6782 10758TIP3 H286898 9.532 6.220 12.816 -0.4792 -2.5566 -1.1502 10759TIP3 OH286899 8.423 5.220 8.475 0.8194 0.5012 0.4546 10759TIP3 H186900 8.354 5.286 8.479 1.2904 1.0081 0.3347 10759TIP3 H286901 8.481 5.250 8.405 0.2828 -0.7933 -0.5944 10760TIP3 OH286902 6.382 6.435 9.823 -0.3589 -0.0028 0.0617 10760TIP3 H186903 6.448 6.466 9.885 0.8225 -0.4315 -0.9668 10760TIP3 H286904 6.430 6.414 9.744 -1.6650 -0.8001 -0.5552 10761TIP3 OH286905 7.823 10.208 8.430 0.2396 0.1071 -0.0201 10761TIP3 H186906 7.843 10.212 8.523 1.0230 -1.0123 -0.1167 10761TIP3 H286907 7.731 10.182 8.425 0.2503 -0.0163 0.4316 10762TIP3 OH286908 0.561 4.464 15.053 -0.1821 0.1807 -0.0019 10762TIP3 H186909 0.655 4.480 15.046 0.0898 -0.7408 1.2628 10762TIP3 H286910 0.530 4.530 15.115 -1.1634 3.1197 -3.2656 10763TIP3 OH286911 6.964 8.410 8.341 -0.2086 0.1028 -0.1769 10763TIP3 H186912 6.968 8.504 8.357 0.8365 -0.1595 1.3869 10763TIP3 H286913 7.052 8.386 8.311 -0.2519 -0.4654 0.1198 10764TIP3 OH286914 1.168 4.282 10.134 -0.1436 -0.5978 0.4354 10764TIP3 H186915 1.218 4.231 10.198 1.2869 -0.4873 -0.5621 10764TIP3 H286916 1.082 4.239 10.131 0.1344 -1.2732 1.6014 10765TIP3 OH286917 2.371 9.933 12.397 -0.4551 0.7165 -0.6451 10765TIP3 H186918 2.385 9.854 12.449 0.6302 0.3848 -1.4094 10765TIP3 H286919 2.324 9.903 12.320 1.0680 0.5490 -1.5574 10766TIP3 OH286920 4.673 0.047 7.235 -0.6071 -0.4428 0.2794 10766TIP3 H186921 4.589 0.060 7.192 0.2846 0.8344 -1.1804 10766TIP3 H286922 4.735 0.101 7.186 0.7276 0.1894 2.4715 10767TIP3 OH286923 9.727 4.499 8.360 -0.0772 0.0212 -0.4083 10767TIP3 H186924 9.720 4.407 8.335 -1.3303 -0.0078 -0.0538 10767TIP3 H286925 9.636 4.530 8.359 0.1758 0.8589 0.8979 10768TIP3 OH286926 10.750 7.608 11.069 -0.1894 -0.2149 -0.2285 10768TIP3 H186927 10.707 7.624 10.985 1.0904 -2.1190 -1.3268 10768TIP3 H286928 10.789 7.522 11.059 0.0223 -0.4812 2.3538 10769TIP3 OH286929 8.892 5.494 9.063 -0.3959 -0.2566 -0.1598 10769TIP3 H186930 8.872 5.404 9.039 -1.4682 -0.9709 2.9767 10769TIP3 H286931 8.851 5.547 8.994 -1.8825 -2.1010 -0.7584 10770TIP3 OH286932 6.525 4.571 12.504 0.6817 0.1761 0.1921 10770TIP3 H186933 6.450 4.526 12.465 2.0857 -1.8553 -0.3201 10770TIP3 H286934 6.502 4.579 12.597 -1.4178 2.3899 -0.3977 10771TIP3 OH286935 8.013 2.644 14.205 -0.2828 -0.0944 -0.0952 10771TIP3 H186936 7.943 2.589 14.171 -0.4041 -1.0986 1.6543 10771TIP3 H286937 8.092 2.590 14.198 -0.4178 -0.5807 1.7197 10772TIP3 OH286938 5.656 10.357 11.757 0.6041 0.3682 -0.3895 10772TIP3 H186939 5.579 10.403 11.724 1.3965 0.3692 -2.3731 10772TIP3 H286940 5.690 10.414 11.826 -1.5185 0.0229 1.0193 10773TIP3 OH286941 9.052 9.139 8.803 0.3161 -0.6087 -0.5503 10773TIP3 H186942 9.074 9.116 8.712 0.6037 -0.1402 -0.6043 10773TIP3 H286943 9.097 9.223 8.818 -1.2747 0.2840 -0.5935 10774TIP3 OH286944 9.557 2.175 13.540 0.5951 -0.9528 0.2832 10774TIP3 H186945 9.610 2.171 13.461 -1.2370 0.3017 -1.0770 10774TIP3 H286946 9.589 2.102 13.594 2.3191 -1.4376 -1.3080 10775TIP3 OH286947 1.288 10.030 12.612 -0.0811 0.2399 -0.5602 10775TIP3 H186948 1.241 9.947 12.611 2.6207 -1.4074 -2.8252 10775TIP3 H286949 1.268 10.071 12.528 1.5039 0.0590 -1.0607 10776TIP3 OH286950 4.793 10.191 12.962 -0.0924 0.4100 0.4492 10776TIP3 H186951 4.805 10.212 13.054 -1.3514 0.0583 0.7225 10776TIP3 H286952 4.880 10.197 12.923 0.5337 0.0616 1.7637 10777TIP3 OH286953 1.000 2.306 8.187 0.2285 0.2340 0.1020 10777TIP3 H186954 0.991 2.211 8.201 1.3154 0.2684 1.2699 10777TIP3 H286955 0.923 2.330 8.136 0.2327 -1.3757 -0.7204 10778TIP3 OH286956 5.206 7.752 11.619 -0.0909 0.3486 -0.0159 10778TIP3 H186957 5.213 7.694 11.544 1.1247 0.6710 -0.1717 10778TIP3 H286958 5.252 7.832 11.592 -0.1527 0.6913 0.8529 10779TIP3 OH286959 10.909 3.633 11.621 0.2900 0.3495 -0.3339 10779TIP3 H186960 10.896 3.639 11.526 -0.5946 0.1100 -0.2340 10779TIP3 H286961 10.924 3.540 11.637 -2.7265 -0.1324 0.1189 10780TIP3 OH286962 3.339 9.787 13.274 -0.2569 -0.1896 -0.9460 10780TIP3 H186963 3.285 9.833 13.210 -0.4015 1.5657 0.3786 10780TIP3 H286964 3.402 9.852 13.304 0.4598 -1.2639 -0.0417 10781TIP3 OH286965 7.180 4.364 10.161 -0.2629 -0.6533 -0.4245 10781TIP3 H186966 7.187 4.350 10.066 -0.4240 -0.3697 -0.4821 10781TIP3 H286967 7.259 4.324 10.197 0.3573 0.1917 -0.7932 10782TIP3 OH286968 9.270 1.071 8.364 -0.1369 0.2180 0.3695 10782TIP3 H186969 9.251 1.165 8.360 1.0164 0.5444 1.7603 10782TIP3 H286970 9.186 1.031 8.386 -0.1015 1.2565 2.7857 10783TIP3 OH286971 3.414 1.349 12.406 0.1921 -0.1236 0.2021 10783TIP3 H186972 3.498 1.376 12.443 0.2342 -0.3245 0.2549 10783TIP3 H286973 3.354 1.420 12.429 -0.1700 -0.9649 2.1012 10784TIP3 OH286974 4.592 2.134 9.919 0.0930 0.3952 0.1345 10784TIP3 H186975 4.572 2.175 10.003 -0.1940 0.5816 -0.0205 10784TIP3 H286976 4.592 2.040 9.936 -0.7088 0.3988 0.1911 10785TIP3 OH286977 5.590 2.634 12.280 -0.2880 -0.6262 0.5013 10785TIP3 H186978 5.576 2.622 12.374 -1.6822 0.9796 0.5343 10785TIP3 H286979 5.567 2.725 12.263 2.0548 -0.2308 -1.0604 10786TIP3 OH286980 5.329 2.722 12.776 0.5504 -0.0707 -0.4103 10786TIP3 H186981 5.360 2.639 12.813 -0.1885 0.3074 1.1544 10786TIP3 H286982 5.237 2.727 12.801 0.5396 1.1404 -0.6095 10787TIP3 OH286983 3.222 2.455 12.536 0.0847 -0.0699 -0.4591 10787TIP3 H186984 3.285 2.427 12.602 -0.8739 0.3555 0.6913 10787TIP3 H286985 3.137 2.450 12.581 -0.2911 3.6306 -0.4100 10788TIP3 OH286986 5.030 4.128 9.896 -0.6215 -0.3198 0.3214 10788TIP3 H186987 5.030 4.059 9.829 -0.1398 -2.0967 2.0491 10788TIP3 H286988 4.944 4.120 9.938 -0.8835 0.7157 -0.0077 10789TIP3 OH286989 5.920 5.062 8.922 0.4974 -0.3921 0.2959 10789TIP3 H186990 5.963 4.978 8.938 -0.9659 -1.4448 -1.0101 10789TIP3 H286991 5.887 5.055 8.832 -0.9607 0.9869 0.6901 10790TIP3 OH286992 4.140 1.256 12.503 -0.3260 0.6758 -0.0434 10790TIP3 H186993 4.127 1.169 12.465 0.5680 -0.0761 1.3060 10790TIP3 H286994 4.069 1.309 12.466 -1.6411 -0.9378 0.0596 10791TIP3 OH286995 9.870 5.618 12.723 0.5745 0.4573 0.2365 10791TIP3 H186996 9.936 5.561 12.684 -0.2809 -2.4678 2.7185 10791TIP3 H286997 9.921 5.683 12.771 1.6493 -0.3994 0.3117 10792TIP3 OH286998 3.360 0.217 11.298 0.4596 -0.2456 0.2251 10792TIP3 H186999 3.375 0.311 11.287 -0.4519 -0.1475 -0.2940 10792TIP3 H287000 3.284 0.212 11.356 2.2208 -0.7189 2.6338 10793TIP3 OH287001 8.825 -0.010 13.385 -0.2395 -0.4199 0.0046 10793TIP3 H187002 8.892 0.051 13.417 -0.8779 0.4532 -0.2657 10793TIP3 H287003 8.748 0.045 13.371 -0.9107 -1.3440 -0.0216 10794TIP3 OH287004 1.313 0.639 13.057 0.0742 0.1305 -0.2766 10794TIP3 H187005 1.219 0.625 13.069 0.0598 -0.5148 -1.0434 10794TIP3 H287006 1.318 0.699 12.982 0.2650 0.7515 0.2214 10795TIP3 OH287007 5.191 9.898 8.026 -0.0981 0.0638 0.1290 10795TIP3 H187008 5.208 9.804 8.022 -0.3255 0.0000 0.5793 10795TIP3 H287009 5.133 9.915 7.952 0.0063 -0.1369 0.0004 10796TIP3 OH287010 2.360 1.816 7.761 0.2361 0.1826 -0.4802 10796TIP3 H187011 2.287 1.769 7.722 -0.5021 1.1194 -0.2730 10796TIP3 H287012 2.429 1.811 7.696 -0.8915 1.5024 -1.8471 10797TIP3 OH287013 0.526 4.508 10.761 -0.2266 -0.3885 -0.1757 10797TIP3 H187014 0.545 4.565 10.836 -0.3096 -0.4635 -0.0960 10797TIP3 H287015 0.435 4.530 10.738 0.6349 1.6617 -2.0351 10798TIP3 OH287016 7.265 10.360 14.260 0.0850 0.1355 -0.1180 10798TIP3 H187017 7.230 10.381 14.346 -0.5508 0.2983 -0.4093 10798TIP3 H287018 7.193 10.377 14.200 -0.0182 -1.5613 -0.5207 10799TIP3 OH287019 3.472 6.567 9.560 0.4037 -0.3940 -0.5106 10799TIP3 H187020 3.549 6.525 9.522 -0.4859 -1.4013 -1.2512 10799TIP3 H287021 3.433 6.500 9.616 0.6959 0.4946 0.7997 10800TIP3 OH287022 3.342 6.127 14.018 0.3597 0.3918 -0.1742 10800TIP3 H187023 3.423 6.133 14.068 1.4467 -0.4896 -1.7062 10800TIP3 H287024 3.273 6.123 14.084 1.7499 -1.3986 1.2856 10801TIP3 OH287025 10.249 4.347 13.237 -0.4948 0.4365 0.0123 10801TIP3 H187026 10.242 4.424 13.294 -0.6308 0.1315 0.4182 10801TIP3 H287027 10.161 4.308 13.240 -0.8889 1.1630 -1.4874 10802TIP3 OH287028 7.806 10.294 12.255 -0.4143 -1.1996 -0.1588 10802TIP3 H187029 7.863 10.294 12.178 0.2697 -1.1544 0.3481 10802TIP3 H287030 7.789 10.201 12.272 0.0967 -1.2417 0.1245 10803TIP3 OH287031 1.545 10.826 13.755 0.3891 0.0496 -0.2010 10803TIP3 H187032 1.613 10.785 13.809 1.8047 0.1796 -1.7877 10803TIP3 H287033 1.581 10.911 13.731 -0.6350 0.4143 -0.5107 10804TIP3 OH287034 10.747 9.826 9.362 -0.0389 -0.2737 -0.5332 10804TIP3 H187035 10.774 9.747 9.408 0.2628 0.3237 0.3430 10804TIP3 H287036 10.680 9.866 9.418 -0.4308 -0.0788 -1.1276 10805TIP3 OH287037 11.452 2.211 11.965 0.3443 -0.3781 0.1322 10805TIP3 H187038 11.371 2.161 11.959 -1.1088 1.3486 3.1081 10805TIP3 H287039 11.430 2.297 11.930 1.1440 -0.1284 0.2176 10806TIP3 OH287040 8.869 5.014 10.962 0.0150 -0.2773 -0.4561 10806TIP3 H187041 8.951 4.967 10.949 -0.2153 -0.6887 -0.4350 10806TIP3 H287042 8.812 4.952 11.006 -0.1968 0.1224 -0.1579 10807TIP3 OH287043 1.130 9.796 12.588 -0.6686 0.1496 -0.3310 10807TIP3 H187044 1.144 9.706 12.615 -0.8184 -0.4196 -2.0378 10807TIP3 H287045 1.073 9.833 12.656 -0.6394 -1.0432 0.3639 10808TIP3 OH287046 2.686 2.623 14.252 -0.3293 -0.2550 0.3558 10808TIP3 H187047 2.604 2.670 14.265 -0.3228 -0.3689 0.8354 10808TIP3 H287048 2.667 2.534 14.281 0.4368 0.1228 2.0934 10809TIP3 OH287049 4.108 5.370 9.875 0.5229 -0.3503 -0.1687 10809TIP3 H187050 4.063 5.451 9.900 -0.3929 -0.7291 -0.5459 10809TIP3 H287051 4.083 5.356 9.784 1.7368 -0.3618 -0.5091 10810TIP3 OH287052 10.282 0.044 8.891 0.5499 -0.1926 0.1290 10810TIP3 H187053 10.287 -0.051 8.907 2.2902 -0.4090 -1.4122 10810TIP3 H287054 10.197 0.069 8.927 0.7026 -2.0357 2.0331 10811TIP3 OH287055 10.282 4.887 12.074 -0.2250 0.3802 -0.0219 10811TIP3 H187056 10.237 4.904 11.991 -0.2575 -1.5949 -0.4586 10811TIP3 H287057 10.366 4.849 12.049 0.6627 1.6941 0.8440 10812TIP3 OH287058 7.040 2.100 7.753 0.1551 0.6055 -0.0077 10812TIP3 H187059 7.090 2.022 7.779 -0.7058 0.3604 1.0093 10812TIP3 H287060 7.083 2.132 7.674 1.8995 0.4036 0.8288 10813TIP3 OH287061 7.971 4.657 10.935 -0.1024 -0.0709 -0.7119 10813TIP3 H187062 7.996 4.745 10.964 0.3342 0.0848 -1.5351 10813TIP3 H287063 7.884 4.668 10.898 -0.6090 -0.2459 0.3797 10814TIP3 OH287064 1.229 9.435 8.068 0.5811 -0.2368 0.1171 10814TIP3 H187065 1.264 9.432 8.157 -0.0632 -0.0775 0.3833 10814TIP3 H287066 1.219 9.529 8.050 0.0360 -0.2850 0.1542 10815TIP3 OH287067 10.005 5.674 11.683 0.3504 0.4415 -0.3645 10815TIP3 H187068 9.915 5.708 11.685 -0.1605 -0.8234 1.8721 10815TIP3 H287069 10.057 5.743 11.723 0.2169 0.7665 -0.7417 10816TIP3 OH287070 3.576 5.843 9.034 0.1634 0.1290 -0.3387 10816TIP3 H187071 3.492 5.844 8.988 0.7241 1.8997 -1.4326 10816TIP3 H287072 3.554 5.870 9.123 -0.1254 4.2184 -1.4499 10817TIP3 OH287073 6.271 1.181 8.457 0.1618 -0.0117 0.0907 10817TIP3 H187074 6.232 1.164 8.372 0.7218 -0.0355 -0.1676 10817TIP3 H287075 6.247 1.105 8.510 2.8839 -1.8884 -1.1433 10818TIP3 OH287076 6.258 9.088 7.919 0.6544 -0.0428 0.7128 10818TIP3 H187077 6.331 9.114 7.975 0.9145 -0.8664 0.7719 10818TIP3 H287078 6.255 9.155 7.851 -0.8867 2.0839 2.7251 10819TIP3 OH287079 7.063 0.813 13.678 -0.0095 0.5342 0.2540 10819TIP3 H187080 7.022 0.728 13.686 -0.3855 0.7710 1.0120 10819TIP3 H287081 7.157 0.795 13.683 -0.1023 0.2113 1.0490 10820TIP3 OH287082 10.126 5.698 13.089 -0.2293 -0.1258 -0.0667 10820TIP3 H187083 10.112 5.690 13.183 0.9179 0.0589 0.1330 10820TIP3 H287084 10.143 5.608 13.059 2.2536 0.1168 0.4136 10821TIP3 OH287085 4.733 0.706 9.027 0.6792 -0.2594 0.0787 10821TIP3 H187086 4.673 0.778 9.048 0.5046 -0.6918 1.1087 10821TIP3 H287087 4.715 0.639 9.093 1.2059 -1.0410 -0.5505 10822TIP3 OH287088 11.207 5.377 12.726 0.0464 0.3984 0.0846 10822TIP3 H187089 11.290 5.329 12.724 0.0281 0.4045 -0.8707 10822TIP3 H287090 11.231 5.469 12.716 -0.0332 0.4674 0.4812 10823TIP3 OH287091 11.293 11.411 9.837 0.0452 0.6059 0.3555 10823TIP3 H187092 11.293 11.370 9.750 -2.3569 -3.7374 2.1313 10823TIP3 H287093 11.204 11.445 9.847 -0.3967 -0.8820 1.8207 10824TIP3 OH287094 6.487 11.558 15.404 0.5590 -0.2441 -0.3615 10824TIP3 H187095 6.393 11.540 15.407 0.2943 0.8851 -1.0537 10824TIP3 H287096 6.528 11.474 15.386 -0.4970 -0.4175 -2.2020 10825TIP3 OH287097 0.425 0.418 8.521 -0.2007 -0.1388 0.4249 10825TIP3 H187098 0.373 0.472 8.462 -1.0519 -0.0020 1.2790 10825TIP3 H287099 0.514 0.423 8.486 -0.5542 0.5558 -0.3959 10826TIP3 OH287100 8.631 0.713 14.276 0.3778 -0.7114 0.2040 10826TIP3 H187101 8.618 0.776 14.348 -2.7585 -1.6048 0.5805 10826TIP3 H287102 8.651 0.768 14.200 2.0482 0.3773 1.3437 10827TIP3 OH287103 6.561 10.089 10.044 0.5503 0.5283 -0.7124 10827TIP3 H187104 6.624 10.083 9.972 -0.1003 -1.4068 -1.1786 10827TIP3 H287105 6.616 10.092 10.123 1.2475 1.1021 -1.2094 10828TIP3 OH287106 7.413 0.429 9.497 -0.1157 -0.4433 0.0357 10828TIP3 H187107 7.417 0.364 9.427 -1.0496 0.2638 -0.7055 10828TIP3 H287108 7.375 0.507 9.455 2.6253 1.2187 0.4391 10829TIP3 OH287109 5.304 1.096 9.072 -0.1701 -0.4310 0.5249 10829TIP3 H187110 5.386 1.083 9.024 -1.3511 1.1966 -2.1818 10829TIP3 H287111 5.332 1.106 9.163 2.5108 -1.1136 -0.1190 10830TIP3 OH287112 6.567 7.362 10.904 -0.4114 -0.0233 -0.0813 10830TIP3 H187113 6.532 7.430 10.962 1.7241 0.1091 1.1457 10830TIP3 H287114 6.561 7.282 10.956 -0.3010 -0.2604 -0.4332 10831TIP3 OH287115 9.865 9.917 9.548 0.0300 0.0278 0.0537 10831TIP3 H187116 9.874 9.866 9.468 -1.2729 -1.8982 1.0608 10831TIP3 H287117 9.918 9.870 9.612 0.7174 1.3135 0.4611 10832TIP3 OH287118 3.821 1.596 11.167 0.0245 -0.9739 -0.1614 10832TIP3 H187119 3.863 1.675 11.201 -3.8969 0.1346 2.8996 10832TIP3 H287120 3.812 1.539 11.243 0.3488 -3.2925 -1.7627 10833TIP3 OH287121 10.553 10.234 11.635 -0.5729 -0.2073 -0.4252 10833TIP3 H187122 10.621 10.288 11.594 -0.2906 0.5165 0.9608 10833TIP3 H287123 10.474 10.252 11.583 -0.1621 0.4623 -0.8347 10834TIP3 OH287124 5.898 5.116 9.373 0.4449 0.4773 0.7287 10834TIP3 H187125 5.851 5.164 9.305 -3.0027 -2.3125 0.8588 10834TIP3 H287126 5.968 5.070 9.326 -1.0637 -0.3746 -0.7717 10835TIP3 OH287127 2.619 10.204 7.537 0.4500 0.2510 -0.0203 10835TIP3 H187128 2.600 10.276 7.476 -1.6551 0.5764 0.9425 10835TIP3 H287129 2.534 10.172 7.565 1.3491 -1.1243 1.3489 10836TIP3 OH287130 1.120 9.063 10.632 0.4150 -0.2069 0.2171 10836TIP3 H187131 1.179 9.087 10.560 -0.1537 2.2682 0.4878 10836TIP3 H287132 1.042 9.116 10.617 -0.7753 -1.6302 1.2221 10837TIP3 OH287133 6.557 1.150 13.899 0.0474 0.0623 -0.3159 10837TIP3 H187134 6.634 1.193 13.937 0.9636 0.6580 -2.6309 10837TIP3 H287135 6.558 1.177 13.807 -0.0799 -3.8383 -1.6414 10838TIP3 OH287136 3.280 4.906 10.127 0.0590 0.3982 0.0585 10838TIP3 H187137 3.282 4.955 10.045 0.3112 -0.2284 -0.3119 10838TIP3 H287138 3.217 4.835 10.111 0.4839 -0.0196 0.2400 10839TIP3 OH287139 9.291 10.440 14.190 0.0575 1.1148 0.0673 10839TIP3 H187140 9.274 10.438 14.095 -1.9122 1.0992 0.3817 10839TIP3 H287141 9.311 10.532 14.209 1.4333 0.9611 -0.4748 10840TIP3 OH287142 10.126 9.682 10.468 -0.3354 -0.6503 -0.3536 10840TIP3 H187143 10.064 9.678 10.396 0.9535 -0.3159 -1.5277 10840TIP3 H287144 10.072 9.701 10.545 -1.5809 0.4902 -1.4537 10841TIP3 OH287145 2.566 3.664 8.638 0.1350 0.2454 -0.1398 10841TIP3 H187146 2.548 3.570 8.638 -2.2061 0.6220 -1.3194 10841TIP3 H287147 2.484 3.704 8.612 1.2996 2.5991 -0.4536 10842TIP3 OH287148 10.225 11.115 9.532 0.3531 -0.2669 0.4770 10842TIP3 H187149 10.257 11.140 9.445 -1.3665 1.4864 0.2653 10842TIP3 H287150 10.231 11.196 9.584 -2.7860 0.0200 0.6148 10843TIP3 OH287151 10.046 9.830 12.698 0.0649 -0.2884 -0.1206 10843TIP3 H187152 9.968 9.776 12.685 0.3000 -0.7799 0.5024 10843TIP3 H287153 10.057 9.875 12.614 -1.9502 1.2035 0.3229 10844TIP3 OH287154 0.162 9.571 13.970 -0.0337 0.0458 -0.3175 10844TIP3 H187155 0.107 9.493 13.972 1.0914 -0.7688 0.7628 10844TIP3 H287156 0.236 9.548 13.913 -0.3007 0.7720 -0.9765 10845TIP3 OH287157 7.686 3.761 8.632 0.8008 0.5408 1.0882 10845TIP3 H187158 7.683 3.808 8.548 -0.9621 -0.9648 0.2248 10845TIP3 H287159 7.765 3.707 8.626 -1.1803 -2.4716 -1.4277 10846TIP3 OH287160 6.497 9.427 13.779 0.4662 -0.8530 0.4515 10846TIP3 H187161 6.523 9.476 13.701 0.2937 0.1356 0.9953 10846TIP3 H287162 6.441 9.357 13.746 0.9105 -0.8329 -0.3714 10847TIP3 OH287163 1.485 4.308 7.853 -0.8444 0.2203 0.0366 10847TIP3 H187164 1.506 4.301 7.759 -1.1120 -0.5136 0.0222 10847TIP3 H287165 1.564 4.344 7.892 0.2920 -1.9398 -0.0987 10848TIP3 OH287166 6.400 5.659 15.756 -0.9307 -0.6693 0.4082 10848TIP3 H187167 6.324 5.657 15.814 -1.2376 0.1062 0.0519 10848TIP3 H287168 6.410 5.751 15.733 -0.5832 -0.9079 -0.4562 10849TIP3 OH287169 9.338 9.588 8.215 0.2151 -0.5915 -0.8104 10849TIP3 H187170 9.375 9.608 8.301 -1.5303 -2.5401 0.4860 10849TIP3 H287171 9.351 9.668 8.165 1.3309 0.6076 1.2294 10850TIP3 OH287172 5.057 3.046 13.766 -0.4835 -0.2714 0.1716 10850TIP3 H187173 5.039 2.961 13.806 1.3770 -0.5980 0.4139 10850TIP3 H287174 5.054 3.108 13.838 2.3367 -0.7875 0.8811 10851TIP3 OH287175 7.709 2.097 11.152 0.5691 -0.2482 -0.3246 10851TIP3 H187176 7.616 2.097 11.173 0.4930 0.8365 -0.5921 10851TIP3 H287177 7.738 2.187 11.171 1.9191 -0.9643 1.2757 10852TIP3 OH287178 0.876 7.891 10.001 0.2452 -0.1364 -0.6151 10852TIP3 H187179 0.941 7.936 10.054 -1.1128 3.6674 -1.8826 10852TIP3 H287180 0.799 7.885 10.057 -1.3854 4.4074 -1.9703 10853TIP3 OH287181 10.919 2.404 8.724 -0.1134 0.0679 -0.0109 10853TIP3 H187182 10.832 2.426 8.689 -1.4507 -0.5996 2.5907 10853TIP3 H287183 10.927 2.310 8.710 1.4744 0.4907 -2.6485 10854TIP3 OH287184 5.666 3.386 10.650 0.2875 -0.4423 -0.4370 10854TIP3 H187185 5.688 3.388 10.743 3.3022 -1.3898 -1.0027 10854TIP3 H287186 5.623 3.302 10.637 0.2091 -0.4812 0.0417 10855TIP3 OH287187 6.373 1.114 13.389 -0.1200 -0.0828 -0.0631 10855TIP3 H187188 6.454 1.099 13.436 0.6367 0.5665 -1.1156 10855TIP3 H287189 6.381 1.064 13.308 -0.5938 0.2928 -0.3555 10856TIP3 OH287190 1.482 3.142 12.468 0.4451 0.1682 -0.0966 10856TIP3 H187191 1.562 3.156 12.419 1.4066 -2.1781 0.6658 10856TIP3 H287192 1.424 3.094 12.408 0.6350 -0.4281 0.1859 10857TIP3 OH287193 4.650 6.364 11.361 0.1444 0.2081 0.0748 10857TIP3 H187194 4.687 6.437 11.411 0.3453 -1.3931 2.4440 10857TIP3 H287195 4.724 6.304 11.349 -0.4190 -0.4524 -0.1357 10858TIP3 OH287196 3.897 8.143 12.709 -0.2259 -0.2914 -0.0845 10858TIP3 H187197 3.946 8.064 12.684 1.0976 0.7037 -0.7487 10858TIP3 H287198 3.806 8.116 12.704 0.1770 -1.6783 -0.7047 10859TIP3 OH287199 9.134 1.829 11.586 -0.1882 0.5495 -0.4386 10859TIP3 H187200 9.095 1.882 11.517 -0.2384 1.1057 0.0065 10859TIP3 H287201 9.159 1.892 11.654 1.4711 0.2246 -0.6879 10860TIP3 OH287202 0.607 3.737 9.402 0.2056 -0.3202 0.0591 10860TIP3 H187203 0.614 3.643 9.419 0.2443 -0.0105 1.9888 10860TIP3 H287204 0.682 3.758 9.346 -0.3430 -1.5769 -1.1991 10861TIP3 OH287205 1.211 4.005 9.055 0.4397 -0.1539 0.0481 10861TIP3 H187206 1.232 3.983 9.146 2.2407 0.5988 -0.1555 10861TIP3 H287207 1.235 4.097 9.046 -0.3331 -0.0404 -1.0294 10862TIP3 OH287208 8.684 10.466 13.304 -0.0638 -0.0512 -0.2820 10862TIP3 H187209 8.691 10.515 13.387 -1.4487 -1.3561 0.6515 10862TIP3 H287210 8.768 10.420 13.297 0.3527 0.6424 0.0161 10863TIP3 OH287211 7.723 8.307 9.370 0.1060 0.1773 0.2429 10863TIP3 H187212 7.797 8.266 9.325 1.6034 0.1526 2.5726 10863TIP3 H287213 7.743 8.400 9.369 0.9954 0.0645 2.0983 10864TIP3 OH287214 9.243 5.808 10.310 -0.2562 -0.0353 -0.3968 10864TIP3 H187215 9.248 5.822 10.215 -0.2548 -1.7169 -0.6862 10864TIP3 H287216 9.173 5.865 10.340 0.4689 1.3379 -1.2279 10865TIP3 OH287217 2.007 3.737 14.253 -0.0686 -0.9930 -0.3821 10865TIP3 H187218 1.979 3.791 14.179 -0.7020 -1.1802 -0.2876 10865TIP3 H287219 1.988 3.789 14.330 -0.4594 -1.2491 -0.3015 10866TIP3 OH287220 6.514 2.946 9.493 -0.0629 0.5296 -0.0646 10866TIP3 H187221 6.561 3.027 9.510 0.8233 -0.0309 0.1810 10866TIP3 H287222 6.483 2.917 9.579 -0.3554 0.5810 -0.1492 10867TIP3 OH287223 5.839 4.978 14.210 0.3635 0.0178 -0.2720 10867TIP3 H187224 5.832 5.040 14.136 -0.9361 -1.9441 -1.8966 10867TIP3 H287225 5.760 4.994 14.262 0.3698 0.1602 -0.3036 10868TIP3 OH287226 11.424 10.253 13.769 -0.0047 -0.3844 0.2268 10868TIP3 H187227 11.488 10.251 13.840 0.8266 -0.3150 -0.4974 10868TIP3 H287228 11.477 10.268 13.690 -0.6768 -2.3227 -0.6620 10869TIP3 OH287229 3.531 1.380 10.227 0.1440 0.3813 0.2788 10869TIP3 H187230 3.617 1.348 10.254 -0.0431 -0.0706 0.3367 10869TIP3 H287231 3.548 1.428 10.145 0.4082 0.0539 0.1435 10870TIP3 OH287232 9.024 5.022 7.526 0.2128 0.1949 -1.0466 10870TIP3 H187233 9.088 5.079 7.485 2.2650 -1.3986 -0.2086 10870TIP3 H287234 8.960 5.082 7.564 1.3266 1.8586 -1.6839 10871TIP3 OH287235 5.970 5.377 14.095 -0.1768 -0.9166 0.0682 10871TIP3 H187236 5.985 5.403 14.004 -0.8111 3.8118 1.0984 10871TIP3 H287237 6.051 5.398 14.140 -0.2841 -2.1170 0.8899 10872TIP3 OH287238 6.218 7.762 8.425 -0.2334 0.4851 -0.1295 10872TIP3 H187239 6.266 7.799 8.351 -1.0185 -0.2051 -1.0119 10872TIP3 H287240 6.126 7.767 8.399 -0.3721 -2.5859 -0.6002 10873TIP3 OH287241 9.461 9.769 10.066 -0.6275 -0.1668 0.4041 10873TIP3 H187242 9.448 9.808 9.979 -0.3506 -0.3636 0.2747 10873TIP3 H287243 9.384 9.797 10.116 -1.5268 -1.2280 -0.3237 10874TIP3 OH287244 0.209 10.386 12.375 -0.0413 0.2696 0.1547 10874TIP3 H187245 0.131 10.340 12.406 -1.6741 3.6437 1.5005 10874TIP3 H287246 0.186 10.479 12.379 3.9921 1.4594 0.4607 10875TIP3 OH287247 9.565 9.986 9.847 0.1793 0.2057 0.7035 10875TIP3 H187248 9.490 10.026 9.802 -0.0234 0.0993 0.9472 10875TIP3 H287249 9.604 9.929 9.781 1.4994 2.0644 -0.2215 10876TIP3 OH287250 10.668 0.618 14.618 0.1799 0.1235 -0.0852 10876TIP3 H187251 10.618 0.542 14.586 0.2496 -1.1156 2.5329 10876TIP3 H287252 10.618 0.693 14.586 -1.8778 -1.0537 0.1596 10877TIP3 OH287253 9.417 9.206 10.792 0.1582 0.0610 -0.2802 10877TIP3 H187254 9.384 9.118 10.770 0.4374 -0.3171 0.7451 10877TIP3 H287255 9.463 9.235 10.713 -0.9979 -0.1937 -1.0666 10878TIP3 OH287256 4.491 11.112 10.980 0.4027 0.6807 -0.2262 10878TIP3 H187257 4.407 11.155 10.994 0.7949 1.9307 -1.4389 10878TIP3 H287258 4.469 11.020 10.967 -0.8109 1.0235 -0.7399 10879TIP3 OH287259 6.674 6.143 10.527 0.4935 -0.2907 -0.3073 10879TIP3 H187260 6.738 6.077 10.553 -0.6918 -1.5705 -0.5284 10879TIP3 H287261 6.722 6.201 10.468 1.1648 -1.8758 -1.3662 10880TIP3 OH287262 5.011 9.813 9.480 -0.1031 0.0196 -0.0675 10880TIP3 H187263 5.033 9.776 9.394 -5.1545 -1.5556 -1.0487 10880TIP3 H287264 5.003 9.907 9.464 0.0370 -0.1202 -1.0789 10881TIP3 OH287265 3.801 3.604 11.093 0.0786 -0.4444 -0.5932 10881TIP3 H187266 3.817 3.642 11.006 1.3177 1.1433 0.2711 10881TIP3 H287267 3.888 3.588 11.129 -0.4228 -1.6306 0.1569 10882TIP3 OH287268 0.394 0.116 13.859 0.4365 -0.1143 -0.3743 10882TIP3 H187269 0.388 0.034 13.909 -0.0836 0.6095 0.7828 10882TIP3 H287270 0.485 0.143 13.867 0.3620 -0.0177 0.1660 10883TIP3 OH287271 8.876 4.300 11.431 0.1150 -0.2279 0.6568 10883TIP3 H187272 8.959 4.269 11.466 1.0805 1.2173 -0.2183 10883TIP3 H287273 8.894 4.390 11.403 -1.9071 0.3248 0.9589 10884TIP3 OH287274 10.069 7.978 8.031 0.0904 -0.4791 -0.3834 10884TIP3 H187275 10.099 8.062 8.064 0.3517 -1.3768 1.8742 10884TIP3 H287276 9.974 7.981 8.039 0.1900 -1.4099 2.7497 10885TIP3 OH287277 3.767 7.589 7.985 -0.2056 0.2538 -0.2661 10885TIP3 H187278 3.747 7.497 7.969 0.7248 0.1448 -0.8848 10885TIP3 H287279 3.759 7.600 8.079 2.2374 -1.1383 0.1996 10886TIP3 OH287280 8.957 9.231 11.085 0.6774 -0.2678 -0.5123 10886TIP3 H187281 9.044 9.268 11.102 0.4444 2.0738 -3.6192 10886TIP3 H287282 8.904 9.306 11.060 -1.9081 -1.8484 -0.0737 10887TIP3 OH287283 2.813 10.250 14.770 0.2530 0.1453 -0.1274 10887TIP3 H187284 2.879 10.291 14.826 -1.5830 0.9566 1.5639 10887TIP3 H287285 2.819 10.298 14.687 0.5691 1.4675 0.6247 10888TIP3 OH287286 10.622 5.066 9.293 -0.2690 -0.1036 -1.1221 10888TIP3 H187287 10.612 5.098 9.203 -3.4811 -2.0014 -1.5946 10888TIP3 H287288 10.573 4.984 9.295 1.6225 -1.3212 1.8281 10889TIP3 OH287289 1.824 0.590 12.236 -0.2053 0.1107 0.2984 10889TIP3 H187290 1.837 0.676 12.276 -0.5309 -0.2282 1.1614 10889TIP3 H287291 1.843 0.528 12.307 -1.4151 -0.4927 0.1099 10890TIP3 OH287292 9.770 7.667 10.808 -0.7342 -0.4324 -0.6252 10890TIP3 H187293 9.752 7.757 10.834 -1.0733 -0.1284 -1.8555 10890TIP3 H287294 9.866 7.662 10.803 -0.6626 -0.4930 0.6046 10891TIP3 OH287295 3.549 4.368 8.644 0.5951 -0.7857 -0.2310 10891TIP3 H187296 3.601 4.289 8.652 0.2397 -0.9146 0.9804 10891TIP3 H287297 3.465 4.346 8.684 0.9684 0.6069 1.4235 10892TIP3 OH287298 6.744 5.457 12.431 -0.1348 0.3612 -0.1799 10892TIP3 H187299 6.767 5.437 12.340 -0.3187 -0.3853 -0.0721 10892TIP3 H287300 6.829 5.465 12.476 -0.0382 1.0913 -0.4824 10893TIP3 OH287301 1.553 0.424 9.552 -0.0228 -0.2355 0.3416 10893TIP3 H187302 1.485 0.465 9.498 -0.3257 -0.4474 0.5614 10893TIP3 H287303 1.555 0.333 9.525 0.0287 -0.2775 0.4841 10894TIP3 OH287304 7.088 9.188 9.829 0.1886 0.2341 0.2489 10894TIP3 H187305 7.153 9.119 9.844 1.1114 1.1723 0.6882 10894TIP3 H287306 7.009 9.155 9.872 0.4975 -0.7079 0.1363 10895TIP3 OH287307 10.362 5.337 14.485 -0.3220 -0.1627 -0.2612 10895TIP3 H187308 10.347 5.258 14.537 -0.5103 0.6205 0.9077 10895TIP3 H287309 10.432 5.313 14.424 -0.4281 -1.2453 0.0247 10896TIP3 OH287310 7.009 0.596 10.446 -0.6517 -0.3422 0.0490 10896TIP3 H187311 6.963 0.536 10.387 -0.9180 -0.8662 0.7726 10896TIP3 H287312 7.094 0.610 10.404 -1.0147 -0.3267 -0.6967 10897TIP3 OH287313 4.884 0.246 11.394 0.4351 0.3982 0.0957 10897TIP3 H187314 4.883 0.309 11.322 -2.6754 -0.1584 -0.5162 10897TIP3 H287315 4.893 0.161 11.351 1.9867 0.2348 0.6979 10898TIP3 OH287316 11.076 8.733 9.456 0.4998 -0.0317 -0.1920 10898TIP3 H187317 11.126 8.751 9.376 0.5463 1.3425 0.1254 10898TIP3 H287318 10.987 8.761 9.435 0.6266 0.8428 0.4042 10899TIP3 OH287319 2.200 2.346 9.583 -0.0296 0.2576 -0.4141 10899TIP3 H187320 2.191 2.252 9.567 1.0612 0.3357 -1.6786 10899TIP3 H287321 2.261 2.376 9.516 2.1141 1.3219 1.8611 10900TIP3 OH287322 1.351 5.662 11.315 -0.2022 0.1682 -0.4418 10900TIP3 H187323 1.282 5.687 11.253 -0.1624 -1.7537 -1.3271 10900TIP3 H287324 1.425 5.719 11.292 -0.7464 0.6615 -1.0204 10901TIP3 OH287325 8.335 0.170 14.720 -0.1470 -0.2026 0.9754 10901TIP3 H187326 8.278 0.131 14.654 0.1279 0.4203 0.3536 10901TIP3 H287327 8.392 0.098 14.748 0.7009 -0.1717 -0.5224 10902TIP3 OH287328 8.292 4.263 10.490 -0.0452 0.1058 -0.0718 10902TIP3 H187329 8.368 4.287 10.436 0.2917 -1.2817 -0.2662 10902TIP3 H287330 8.253 4.346 10.515 0.4946 0.8254 -1.4741 10903TIP3 OH287331 3.723 9.370 8.718 -0.3596 -0.3053 -0.3606 10903TIP3 H187332 3.799 9.406 8.671 -0.4448 -1.4411 -1.4116 10903TIP3 H287333 3.747 9.376 8.810 -0.0063 1.5889 -0.5242 10904TIP3 OH287334 5.826 10.604 7.428 -0.1264 -0.2603 0.2221 10904TIP3 H187335 5.865 10.656 7.498 1.6586 2.3834 -2.4534 10904TIP3 H287336 5.749 10.564 7.467 0.6493 1.2150 3.5868 10905TIP3 OH287337 4.206 8.635 10.114 0.3480 -0.1870 -0.2971 10905TIP3 H187338 4.185 8.588 10.195 2.0111 0.0177 0.3019 10905TIP3 H287339 4.182 8.575 10.044 -0.1141 -0.8159 0.3829 10906TIP3 OH287340 0.621 3.518 9.141 -0.0929 0.5199 0.4333 10906TIP3 H187341 0.561 3.592 9.152 -0.1460 0.4879 0.3574 10906TIP3 H287342 0.654 3.501 9.229 0.9455 1.5000 0.2548 10907TIP3 OH287343 4.102 9.572 13.050 -0.3238 -0.5353 0.2412 10907TIP3 H187344 4.189 9.535 13.067 0.1129 -0.8869 -2.4090 10907TIP3 H287345 4.053 9.555 13.131 2.0237 -0.3099 1.8243 10908TIP3 OH287346 3.240 1.334 7.095 0.1346 0.1301 0.5397 10908TIP3 H187347 3.321 1.289 7.073 -0.2637 0.6615 -2.3690 10908TIP3 H287348 3.267 1.417 7.132 0.9762 0.5352 -0.9142 10909TIP3 OH287349 5.313 9.991 9.523 -0.0668 -0.5547 -0.4965 10909TIP3 H187350 5.274 10.007 9.609 1.6067 -0.4424 0.2824 10909TIP3 H287351 5.301 9.898 9.507 -0.3872 -0.5743 -0.1440 10910TIP3 OH287352 5.576 10.399 10.273 0.7539 0.0066 -0.1950 10910TIP3 H187353 5.602 10.419 10.183 0.2395 -1.5835 -0.7326 10910TIP3 H287354 5.658 10.374 10.317 0.9961 0.7299 -0.2246 10911TIP3 OH287355 2.268 4.344 9.700 0.2016 -0.2931 -0.5766 10911TIP3 H187356 2.184 4.305 9.725 0.7436 -1.7080 -0.8981 10911TIP3 H287357 2.276 4.421 9.758 -0.4457 -1.2067 0.7896 10912TIP3 OH287358 6.041 3.965 8.263 -0.4709 -0.2314 0.2641 10912TIP3 H187359 6.017 3.879 8.298 -1.1213 -0.0549 0.2640 10912TIP3 H287360 6.136 3.961 8.253 -0.2429 -0.3211 2.0086 10913TIP3 OH287361 11.099 11.307 14.635 -0.3149 0.5813 0.2244 10913TIP3 H187362 11.114 11.252 14.559 -2.5453 -0.5800 0.5544 10913TIP3 H287363 11.041 11.377 14.604 0.3634 1.2654 0.4341 10914TIP3 OH287364 9.866 5.175 11.537 0.3652 -0.1742 -0.1423 10914TIP3 H187365 9.792 5.174 11.476 0.5637 0.7233 -0.4035 10914TIP3 H287366 9.937 5.218 11.489 0.6009 0.3131 0.6301 10915TIP3 OH287367 8.439 4.195 9.454 -0.3132 -0.1167 0.3377 10915TIP3 H187368 8.475 4.207 9.366 -1.5414 -1.8721 -0.4612 10915TIP3 H287369 8.347 4.220 9.446 -0.5801 -0.8582 0.9622 10916TIP3 OH287370 7.977 9.613 8.776 -0.1176 -0.3109 -0.3426 10916TIP3 H187371 8.066 9.638 8.801 -0.5141 -0.6661 1.5703 10916TIP3 H287372 7.936 9.694 8.747 -0.0589 0.4882 1.6490 10917TIP3 OH287373 7.642 0.502 13.927 0.1074 -0.0319 0.6902 10917TIP3 H187374 7.620 0.409 13.922 -0.6715 0.1518 0.5511 10917TIP3 H287375 7.736 0.506 13.908 -0.0115 -0.7198 -0.0752 10918TIP3 OH287376 4.663 11.456 9.314 -0.0173 -0.4674 0.8988 10918TIP3 H187377 4.647 11.382 9.372 0.8748 -0.9534 0.5424 10918TIP3 H287378 4.757 11.453 9.297 0.0318 0.7453 0.8693 10919TIP3 OH287379 0.725 1.350 12.331 0.7362 0.2277 -0.3136 10919TIP3 H187380 0.675 1.407 12.389 -0.4243 -0.5443 -0.5001 10919TIP3 H287381 0.661 1.283 12.303 1.7513 -0.4932 -0.9835 10920TIP3 OH287382 9.223 11.210 13.938 0.2281 0.4527 0.2423 10920TIP3 H187383 9.290 11.210 13.870 -0.4847 0.0813 -0.4676 10920TIP3 H287384 9.193 11.120 13.943 0.8735 0.2820 1.6757 10921TIP3 OH287385 1.038 2.711 10.597 -0.2056 0.1294 0.8834 10921TIP3 H187386 1.039 2.710 10.501 0.2762 1.2040 0.8686 10921TIP3 H287387 1.116 2.662 10.623 -0.8165 -0.9612 0.7611 10922TIP3 OH287388 6.524 10.245 11.435 0.3317 0.3349 0.2878 10922TIP3 H187389 6.477 10.186 11.376 -1.1776 0.8471 0.9286 10922TIP3 H287390 6.487 10.227 11.521 0.7157 1.3523 0.6852 10923TIP3 OH287391 10.928 1.754 9.032 -0.9665 0.4844 -0.7626 10923TIP3 H187392 11.023 1.743 9.027 -0.5307 -0.5544 4.2061 10923TIP3 H287393 10.913 1.845 9.008 1.8314 1.6301 1.2368 10924TIP3 OH287394 11.496 3.332 13.861 -0.0748 0.2543 -0.3804 10924TIP3 H187395 11.525 3.274 13.791 -0.3661 0.0202 -0.3070 10924TIP3 H287396 11.409 3.361 13.834 -0.6697 -0.7385 0.4311 10925TIP3 OH287397 10.230 11.302 13.482 0.3192 -0.6898 0.3827 10925TIP3 H187398 10.207 11.394 13.471 -0.4242 -0.7891 1.0824 10925TIP3 H287399 10.289 11.300 13.557 -0.2860 -0.8703 0.8618 10926TIP3 OH287400 3.534 10.475 10.608 -0.2240 0.0220 0.0713 10926TIP3 H187401 3.463 10.432 10.656 -0.8909 -0.4087 -1.2511 10926TIP3 H287402 3.576 10.531 10.673 -1.1619 -0.4452 1.1197 10927TIP3 OH287403 10.315 9.593 11.957 0.6748 -0.1979 -0.6910 10927TIP3 H187404 10.258 9.526 11.995 -1.0138 0.6826 -1.5757 10927TIP3 H287405 10.289 9.674 12.001 3.5332 -0.1928 1.2743 10928TIP3 OH287406 9.584 2.065 13.983 0.1700 -0.1455 -0.2694 10928TIP3 H187407 9.502 2.048 14.030 -0.1533 0.6426 -0.5407 10928TIP3 H287408 9.606 2.155 14.005 0.5001 -0.0728 -0.8984 10929TIP3 OH287409 3.777 7.363 13.489 -0.5582 -0.3127 0.4149 10929TIP3 H187410 3.706 7.397 13.544 -1.5281 -0.5952 -0.6325 10929TIP3 H287411 3.755 7.270 13.477 -1.1968 0.0788 -1.6867 10930TIP3 OH287412 5.125 2.429 14.895 -0.0483 -0.1982 0.0428 10930TIP3 H187413 5.161 2.454 14.810 0.8942 -0.7617 0.2698 10930TIP3 H287414 5.040 2.390 14.874 -2.1203 3.9011 -0.2785 10931TIP3 OH287415 9.213 0.760 14.155 0.3002 -0.6745 -0.0632 10931TIP3 H187416 9.239 0.783 14.244 1.1650 -0.0655 -0.4533 10931TIP3 H287417 9.288 0.785 14.101 -0.3377 -0.7260 -1.0034 10932TIP3 OH287418 0.693 10.349 12.333 -0.1504 -0.0597 0.1040 10932TIP3 H187419 0.672 10.258 12.352 1.0121 -0.1629 1.0154 10932TIP3 H287420 0.749 10.344 12.255 -2.4579 0.1344 -1.6542 10933TIP3 OH287421 4.324 4.193 9.450 -0.2091 0.3797 -0.0233 10933TIP3 H187422 4.349 4.223 9.537 -1.6507 0.3458 0.4291 10933TIP3 H287423 4.327 4.271 9.395 -2.4736 1.1457 0.8146 10934TIP3 OH287424 11.250 4.033 14.220 0.2532 1.0337 -0.6833 10934TIP3 H187425 11.244 3.988 14.305 0.2118 1.1156 -0.6424 10934TIP3 H287426 11.297 3.972 14.164 0.4773 1.0722 -0.5389 10935TIP3 OH287427 9.286 5.483 19.275 0.9297 -0.2101 -0.0068 10935TIP3 H187428 9.297 5.553 19.211 2.4752 -1.0047 -0.6668 10935TIP3 H287429 9.333 5.514 19.353 1.5315 -0.4707 -0.2659 10936TIP3 OH287430 0.890 10.462 12.824 0.3726 -0.0601 0.6502 10936TIP3 H187431 0.893 10.555 12.846 1.0296 0.5648 -1.7277 10936TIP3 H287432 0.981 10.434 12.823 0.2661 -0.4221 0.2771 10937TIP3 OH287433 6.324 5.772 13.830 0.3890 0.1452 -0.0390 10937TIP3 H187434 6.274 5.758 13.750 -0.1831 -0.4307 0.4086 10937TIP3 H287435 6.415 5.754 13.806 0.0854 -1.1186 -0.2861 10938TIP3 OH287436 0.709 2.391 14.744 -0.1555 0.4660 -0.5188 10938TIP3 H187437 0.719 2.304 14.782 -0.6282 0.2983 -0.7739 10938TIP3 H287438 0.741 2.451 14.812 -1.2312 0.1842 0.2497 10939TIP3 OH287439 7.520 1.145 15.481 -0.1124 0.3564 0.0902 10939TIP3 H187440 7.517 1.062 15.435 -3.9894 0.9038 -1.0787 10939TIP3 H287441 7.446 1.141 15.542 -0.4269 2.9078 -0.0000 10940TIP3 OH287442 3.853 0.987 8.271 -0.3601 0.5169 0.0293 10940TIP3 H187443 3.844 0.899 8.234 1.3339 0.5205 -0.4756 10940TIP3 H287444 3.911 0.975 8.346 -1.4598 0.9651 0.9664 10941TIP3 OH287445 10.282 1.905 3.292 -0.3761 -0.3468 0.1363 10941TIP3 H187446 10.338 1.832 3.266 1.3987 0.4805 1.4272 10941TIP3 H287447 10.291 1.910 3.387 -2.2744 0.1615 0.3389 10942TIP3 OH287448 10.122 2.791 9.124 -0.0664 -0.4752 -0.1686 10942TIP3 H187449 10.153 2.701 9.139 -0.0933 -0.6715 -1.2431 10942TIP3 H287450 10.192 2.846 9.160 0.0511 -0.9199 0.3056 10943TIP3 OH287451 1.716 9.171 12.651 0.2060 0.4177 0.0285 10943TIP3 H187452 1.792 9.131 12.693 0.1038 -2.9372 -2.6426 10943TIP3 H287453 1.753 9.223 12.579 0.0436 -0.2731 -0.5591 10944TIP3 OH287454 10.272 11.340 14.290 0.1928 0.0157 0.1252 10944TIP3 H187455 10.178 11.334 14.273 -0.0668 -0.6370 1.6248 10944TIP3 H287456 10.286 11.286 14.368 1.8864 -0.2384 -0.3134 10945TIP3 OH287457 2.161 5.759 8.635 -0.6703 -0.1352 -0.2253 10945TIP3 H187458 2.215 5.748 8.557 -0.6163 0.2627 -0.2447 10945TIP3 H287459 2.073 5.733 8.608 -0.6163 -0.1684 -0.3693 10946TIP3 OH287460 8.385 0.127 12.985 -0.2716 0.2525 0.3413 10946TIP3 H187461 8.461 0.079 12.951 -0.8532 0.4040 -1.2944 10946TIP3 H287462 8.352 0.072 13.056 1.4970 0.3217 1.2856 10947TIP3 OH287463 2.245 1.356 10.044 -0.3552 -0.2047 -0.4782 10947TIP3 H187464 2.189 1.279 10.052 -0.1028 -0.4323 -0.8478 10947TIP3 H287465 2.311 1.331 9.979 -0.9364 0.7147 -1.4493 10948TIP3 OH287466 11.157 2.449 7.021 -0.2963 0.4604 -0.1459 10948TIP3 H187467 11.249 2.478 7.021 -0.1449 -0.0144 -1.0336 10948TIP3 H287468 11.110 2.522 7.061 0.8557 -0.6351 3.6792 10949TIP3 OH287469 9.936 6.611 10.651 -0.0873 -0.1795 0.1190 10949TIP3 H187470 9.919 6.560 10.571 1.4457 -1.7019 0.7006 10949TIP3 H287471 9.998 6.678 10.623 -0.6076 0.1481 -0.2550 10950TIP3 OH287472 0.034 3.908 12.062 0.0784 -0.4252 -0.5197 10950TIP3 H187473 0.005 3.998 12.043 -1.4058 -0.5793 0.7804 10950TIP3 H287474 0.080 3.915 12.146 0.1862 -0.8430 -0.5443 10951TIP3 OH287475 11.501 0.515 3.420 -0.4087 0.7010 -0.2582 10951TIP3 H187476 11.588 0.552 3.431 0.4240 -1.2671 0.2289 10951TIP3 H287477 11.461 0.566 3.350 1.1313 1.6294 -0.4953 10952TIP3 OH287478 10.079 9.961 13.717 -0.1307 0.1613 0.2598 10952TIP3 H187479 10.169 9.935 13.736 1.3125 4.7796 1.0620 10952TIP3 H287480 10.073 9.958 13.621 0.4983 -1.0545 0.2329 10953TIP3 OH287481 9.541 10.338 8.422 -0.1281 0.2376 -0.1345 10953TIP3 H187482 9.595 10.416 8.409 0.0890 0.3321 1.1583 10953TIP3 H287483 9.466 10.350 8.364 1.0661 0.2499 -1.7654 10954TIP3 OH287484 0.999 8.768 8.649 0.4708 0.4665 0.2858 10954TIP3 H187485 1.067 8.753 8.715 -1.1107 1.0025 2.1145 10954TIP3 H287486 0.918 8.776 8.699 -1.3663 -2.3362 -1.9557 10955TIP3 OH287487 8.436 6.193 8.956 0.5666 0.3407 0.4139 10955TIP3 H187488 8.380 6.136 9.009 0.3511 -0.9666 -1.1193 10955TIP3 H287489 8.509 6.137 8.930 0.7049 0.9523 -0.5733 10956TIP3 OH287490 6.214 0.658 8.795 -0.3387 0.2623 -0.4742 10956TIP3 H187491 6.184 0.742 8.759 -2.1031 -0.4507 -0.7752 10956TIP3 H287492 6.150 0.637 8.863 1.6356 0.4575 1.5429 10957TIP3 OH287493 9.792 3.928 10.484 -0.2681 -0.3025 -0.2984 10957TIP3 H187494 9.855 3.877 10.534 -0.3450 -0.8710 -0.7690 10957TIP3 H287495 9.766 3.870 10.411 -0.4367 0.3659 -0.7800 10958TIP3 OH287496 9.363 3.058 12.970 -0.1601 0.1058 -0.0521 10958TIP3 H187497 9.395 3.015 13.049 -1.0810 0.0131 0.2800 10958TIP3 H287498 9.388 3.150 12.981 0.9260 -0.1401 -0.3045 10959TIP3 OH287499 0.229 9.735 12.758 -0.4179 0.0038 1.4460 10959TIP3 H187500 0.246 9.806 12.696 -1.4643 0.2890 1.4578 10959TIP3 H287501 0.311 9.724 12.806 -0.1067 0.9062 1.1404 10960TIP3 OH287502 2.868 6.379 11.728 0.0852 -0.0328 -0.2756 10960TIP3 H187503 2.836 6.468 11.711 -1.3577 -0.2407 1.0937 10960TIP3 H287504 2.952 6.391 11.773 -0.6915 0.6988 1.0335 10961TIP3 OH287505 6.679 1.360 11.636 0.0672 -0.6108 0.9313 10961TIP3 H187506 6.764 1.345 11.595 0.5366 0.8583 1.2927 10961TIP3 H287507 6.616 1.321 11.576 0.6021 2.3033 -1.8513 10962TIP3 OH287508 1.335 1.413 9.623 0.0976 0.4593 -0.3879 10962TIP3 H187509 1.351 1.399 9.716 -0.3906 0.3845 -0.3137 10962TIP3 H287510 1.418 1.444 9.589 0.6807 -0.8255 -0.1948 10963TIP3 OH287511 9.818 10.321 12.708 0.2939 0.0275 -0.7126 10963TIP3 H187512 9.820 10.226 12.717 -1.6489 -0.1007 -1.1445 10963TIP3 H287513 9.840 10.338 12.617 -0.2368 -0.0969 -0.8711 10964TIP3 OH287514 0.385 3.099 8.631 -0.0705 -0.2820 0.2849 10964TIP3 H187515 0.362 3.036 8.563 1.7073 -1.5640 0.7894 10964TIP3 H287516 0.306 3.150 8.644 -0.6100 -0.2327 -2.4546 10965TIP3 OH287517 9.721 1.938 14.255 -0.3590 -0.3861 0.3611 10965TIP3 H187518 9.741 2.021 14.298 -3.3132 0.5114 0.2751 10965TIP3 H287519 9.736 1.954 14.162 -1.0991 0.1616 0.3234 10966TIP3 OH287520 11.441 2.689 13.204 -0.5013 -0.5186 -0.4117 10966TIP3 H187521 11.477 2.771 13.237 -1.9734 -0.0028 0.0276 10966TIP3 H287522 11.513 2.626 13.209 0.2790 0.4175 0.5228 10967TIP3 OH287523 9.002 7.237 11.031 0.3273 0.5999 0.1002 10967TIP3 H187524 9.009 7.310 10.970 -0.0285 -0.8940 -1.8477 10967TIP3 H287525 8.908 7.225 11.043 0.2197 -1.2036 -1.8632 10968TIP3 OH287526 8.729 10.798 13.097 0.3894 0.1183 0.0311 10968TIP3 H187527 8.808 10.837 13.059 -0.4044 1.1206 -0.6608 10968TIP3 H287528 8.693 10.868 13.151 -0.6137 0.0654 -0.5529 10969TIP3 OH287529 8.090 0.093 11.015 -0.2253 0.7331 0.4885 10969TIP3 H187530 8.112 0.084 11.108 -0.0405 -1.2047 0.2897 10969TIP3 H287531 8.030 0.021 10.997 -0.6402 1.3649 -0.8073 10970TIP3 OH287532 5.008 2.589 11.052 -0.2523 0.5189 0.3035 10970TIP3 H187533 5.061 2.509 11.047 -1.7754 -0.4518 -1.6854 10970TIP3 H287534 5.006 2.610 11.146 0.4058 -1.6277 0.8590 10971TIP3 OH287535 4.922 3.395 11.512 -0.3126 -0.4471 0.0101 10971TIP3 H187536 4.984 3.449 11.462 -0.5013 -0.8398 -0.6552 10971TIP3 H287537 4.845 3.389 11.456 -1.2402 0.6019 1.1103 10972TIP3 OH287538 11.135 5.250 10.624 0.4293 0.2870 0.8222 10972TIP3 H187539 11.050 5.277 10.659 0.0209 -1.1787 1.0410 10972TIP3 H287540 11.158 5.318 10.561 -1.0462 0.5590 0.5356 10973TIP3 OH287541 10.735 1.905 13.829 -0.9397 -0.2799 -0.2394 10973TIP3 H187542 10.642 1.923 13.819 -1.2458 -2.3639 -1.9898 10973TIP3 H287543 10.739 1.810 13.846 0.7980 0.0563 1.6402 10974TIP3 OH287544 3.467 3.497 8.853 -0.3409 0.2670 -0.0407 10974TIP3 H187545 3.371 3.493 8.854 -0.3659 0.3393 -1.0873 10974TIP3 H287546 3.489 3.561 8.921 -0.9411 -0.9590 1.3908 10975TIP3 OH287547 1.429 0.924 9.734 -0.3573 0.2606 0.5561 10975TIP3 H187548 1.381 1.002 9.704 -1.8249 0.3440 2.9455 10975TIP3 H287549 1.409 0.857 9.669 -2.4059 0.7736 0.6010 10976TIP3 OH287550 7.557 2.720 10.260 0.8981 0.4692 0.9990 10976TIP3 H187551 7.565 2.647 10.321 1.4722 -1.3691 -1.1457 10976TIP3 H287552 7.488 2.693 10.199 0.9131 1.8477 0.3271 10977TIP3 OH287553 1.836 3.783 7.301 -0.3425 -0.3508 -0.1594 10977TIP3 H187554 1.794 3.698 7.316 -0.2839 -0.4888 -0.7555 10977TIP3 H287555 1.815 3.804 7.210 -0.3384 0.2661 -0.0220 10978TIP3 OH287556 9.044 1.836 10.595 -0.3517 0.4490 0.2305 10978TIP3 H187557 9.111 1.783 10.553 1.0966 0.2609 2.5852 10978TIP3 H287558 8.961 1.796 10.570 0.5622 -1.0351 -0.5118 10979TIP3 OH287559 10.054 4.978 14.010 -0.3657 -0.0590 0.0938 10979TIP3 H187560 10.141 4.938 14.011 -0.7807 -1.0066 -0.0027 10979TIP3 H287561 10.058 5.042 13.939 0.2544 -0.0899 0.0939 10980TIP3 OH287562 0.662 1.329 10.772 0.5200 0.3203 0.6956 10980TIP3 H187563 0.627 1.411 10.736 -0.8154 1.1443 3.5671 10980TIP3 H287564 0.744 1.315 10.724 0.0930 2.5541 -0.8662 10981TIP3 OH287565 7.544 7.569 12.969 -0.0684 -0.1815 -0.3121 10981TIP3 H187566 7.502 7.655 12.966 -0.7358 -0.4586 0.6645 10981TIP3 H287567 7.581 7.557 12.881 -0.1584 1.0009 -0.5233 10982TIP3 OH287568 2.947 7.289 7.741 0.2435 -0.0543 0.1996 10982TIP3 H187569 2.863 7.248 7.759 0.3563 0.0817 1.0732 10982TIP3 H287570 3.010 7.240 7.793 0.9371 -0.9899 -1.4352 10983TIP3 OH287571 0.960 0.931 14.020 0.2817 -0.2141 0.4332 10983TIP3 H187572 1.008 1.008 14.049 2.0267 -0.4285 -1.6118 10983TIP3 H287573 1.008 0.857 14.058 0.8827 -0.3821 -0.6029 10984TIP3 OH287574 7.183 1.022 12.137 0.5570 -0.3585 -0.0146 10984TIP3 H187575 7.144 1.109 12.132 -1.8069 -1.3637 -0.3756 10984TIP3 H287576 7.277 1.037 12.124 0.2357 2.1196 0.0656 10985TIP3 OH287577 9.046 0.214 8.353 0.1321 -0.0379 0.0581 10985TIP3 H187578 8.953 0.221 8.332 0.2326 0.5664 -0.2186 10985TIP3 H287579 9.087 0.284 8.302 0.7040 -0.1316 0.3792 10986TIP3 OH287580 9.659 10.017 10.345 0.8415 -0.7564 -0.2585 10986TIP3 H187581 9.620 9.933 10.370 -0.6996 0.0903 0.3094 10986TIP3 H287582 9.630 10.032 10.255 -1.7368 0.6765 0.7115 10987TIP3 OH287583 7.108 1.859 9.127 0.1734 -0.3916 0.5459 10987TIP3 H187584 7.125 1.953 9.134 0.3046 -0.3699 -0.0022 10987TIP3 H287585 7.038 1.843 9.190 -2.7410 0.8375 -2.0662 10988TIP3 OH287586 4.120 5.883 9.621 0.0942 -0.0426 -0.0107 10988TIP3 H187587 4.199 5.863 9.670 0.1707 -0.8894 -0.4648 10988TIP3 H287588 4.071 5.800 9.619 -1.1978 0.6630 0.9762 10989TIP3 OH287589 0.914 2.291 11.671 0.4791 -0.1546 0.9962 10989TIP3 H187590 0.833 2.313 11.718 0.0231 1.3225 -0.3568 10989TIP3 H287591 0.892 2.213 11.620 0.5649 -0.9701 2.1765 10990TIP3 OH287592 5.870 1.302 11.397 0.4056 0.0847 0.3851 10990TIP3 H187593 5.852 1.219 11.353 -0.4939 -0.2720 1.4012 10990TIP3 H287594 5.829 1.368 11.340 0.2645 -0.2525 0.0911 10991TIP3 OH287595 2.362 4.989 8.702 0.2608 0.5268 0.1013 10991TIP3 H187596 2.427 5.005 8.634 1.9254 -1.0327 1.2339 10991TIP3 H287597 2.375 4.898 8.728 -0.6361 0.9073 2.1597 10992TIP3 OH287598 2.515 3.177 11.011 -0.1283 -0.2200 -0.1397 10992TIP3 H187599 2.492 3.097 11.057 0.8185 -0.3902 0.0579 10992TIP3 H287600 2.602 3.160 10.974 0.3131 0.8835 0.3400 10993TIP3 OH287601 5.624 1.161 14.106 -0.2243 -0.5731 -0.0894 10993TIP3 H187602 5.629 1.256 14.109 -1.0130 -0.4959 -0.8541 10993TIP3 H287603 5.715 1.132 14.116 -0.1876 0.1701 2.1749 10994TIP3 OH287604 3.613 2.480 9.112 0.1921 -0.5764 0.0909 10994TIP3 H187605 3.617 2.393 9.074 -0.3092 0.2562 -2.0142 10994TIP3 H287606 3.656 2.536 9.047 -2.1045 1.1706 -0.0340 10995TIP3 OH287607 11.546 4.451 7.898 -0.0317 0.3611 -0.0405 10995TIP3 H187608 11.485 4.381 7.923 1.0427 -0.0646 1.5462 10995TIP3 H287609 11.510 4.486 7.816 -1.3536 -1.1214 -0.1478 10996TIP3 OH287610 4.143 2.052 9.484 0.0088 -0.0960 -0.3394 10996TIP3 H187611 4.102 2.032 9.400 -0.0948 -1.1564 -0.0469 10996TIP3 H287612 4.084 2.016 9.550 0.5195 -0.0564 0.1563 10997TIP3 OH287613 1.587 1.526 8.785 0.0291 -0.5331 -0.3278 10997TIP3 H187614 1.682 1.513 8.778 -0.0566 -2.6013 1.1991 10997TIP3 H287615 1.564 1.579 8.709 2.3897 -0.0493 -0.7896 10998TIP3 OH287616 3.524 3.642 11.192 0.0314 0.9519 -0.0367 10998TIP3 H187617 3.612 3.648 11.154 -0.2163 2.0161 -0.4696 10998TIP3 H287618 3.476 3.716 11.154 -1.2325 0.0404 -0.2886 10999TIP3 OH287619 1.141 11.001 9.411 0.1053 0.3836 -0.3949 10999TIP3 H187620 1.058 11.047 9.404 -0.2988 -0.3095 -0.2741 10999TIP3 H287621 1.197 11.059 9.463 -1.0125 -0.0999 1.4106 11000TIP3 OH287622 10.720 8.068 13.106 -0.4751 0.6203 -0.2058 11000TIP3 H187623 10.731 7.975 13.125 0.2982 1.2748 3.3172 11000TIP3 H287624 10.769 8.082 13.025 1.6099 -1.6130 0.5572 11001TIP3 OH287625 9.184 7.082 11.155 -0.4184 0.6607 -0.0591 11001TIP3 H187626 9.107 7.122 11.114 -0.6014 0.7756 0.3914 11001TIP3 H287627 9.215 7.018 11.091 -0.1483 1.4893 -0.7771 11002TIP3 OH287628 10.183 9.931 10.219 -0.1388 0.1097 0.3689 11002TIP3 H187629 10.157 10.010 10.266 0.0250 0.2574 0.2160 11002TIP3 H287630 10.124 9.863 10.250 0.2790 0.0904 1.1440 11003TIP3 OH287631 5.097 2.985 10.420 0.1403 -0.1978 -0.3244 11003TIP3 H187632 5.016 3.029 10.394 -0.4745 -0.0205 1.7678 11003TIP3 H287633 5.165 3.051 10.405 -0.5514 0.8992 1.0820 11004TIP3 OH287634 5.122 10.259 8.402 -0.1247 0.3496 0.2950 11004TIP3 H187635 5.108 10.165 8.388 -1.3368 0.6025 -0.2851 11004TIP3 H287636 5.217 10.270 8.397 0.0510 -0.8682 0.5623 11005TIP3 OH287637 0.542 8.544 11.103 -0.0206 -0.0311 -0.1326 11005TIP3 H187638 0.535 8.602 11.179 -0.1054 -0.8612 0.5197 11005TIP3 H287639 0.589 8.467 11.136 -0.3935 -0.5716 -0.8233 11006TIP3 OH287640 7.697 9.866 13.067 -0.4187 0.2328 0.5901 11006TIP3 H187641 7.668 9.954 13.043 -0.5147 -0.1056 -0.6092 11006TIP3 H287642 7.775 9.850 13.015 -0.5092 -0.4625 0.6450 11007TIP3 OH287643 7.033 0.431 11.678 -0.0714 0.6360 -0.4889 11007TIP3 H187644 7.101 0.420 11.611 -0.5248 1.0354 -1.0282 11007TIP3 H287645 7.051 0.518 11.715 -0.8278 1.1483 -1.2776 11008TIP3 OH287646 4.255 0.130 8.126 -0.2359 -0.3900 -0.0795 11008TIP3 H187647 4.330 0.185 8.149 -0.2517 -0.3256 -0.1808 11008TIP3 H287648 4.290 0.040 8.132 -0.6009 -0.4517 1.5063 11009TIP3 OH287649 0.830 5.927 11.785 0.6891 -0.5998 -0.0977 11009TIP3 H187650 0.753 5.873 11.769 0.0656 0.3683 -0.4508 11009TIP3 H287651 0.870 5.938 11.699 0.6840 -0.3243 -0.0678 11010TIP3 OH287652 1.405 6.426 13.098 0.0856 0.1873 0.0102 11010TIP3 H187653 1.383 6.512 13.135 0.7465 0.2459 0.2946 11010TIP3 H287654 1.412 6.442 13.004 0.7853 0.5924 0.1173 11011TIP3 OH287655 10.981 2.905 9.046 -0.1795 -0.3468 0.1854 11011TIP3 H187656 10.893 2.882 9.016 0.8383 -3.1130 -0.9320 11011TIP3 H287657 10.992 2.857 9.128 0.1450 0.3726 0.5734 11012TIP3 OH287658 1.410 11.040 10.190 -0.4135 0.3831 0.4467 11012TIP3 H187659 1.427 11.073 10.278 -0.0347 0.3490 0.3855 11012TIP3 H287660 1.381 10.950 10.204 -2.1536 0.9366 0.6714 11013TIP3 OH287661 2.401 4.795 8.082 0.0595 0.2021 1.0521 11013TIP3 H187662 2.406 4.701 8.100 1.5959 0.4118 1.8970 11013TIP3 H287663 2.488 4.817 8.048 -1.0830 0.8594 -1.7341 11014TIP3 OH287664 1.636 4.451 14.767 -0.7076 0.4958 -0.4032 11014TIP3 H187665 1.665 4.363 14.790 1.0767 0.9879 -0.5723 11014TIP3 H287666 1.657 4.459 14.674 -1.8677 0.7366 -0.6556 11015TIP3 OH287667 6.472 0.784 12.729 -0.6644 0.4646 0.4050 11015TIP3 H187668 6.505 0.767 12.817 -2.5801 -0.6798 0.9504 11015TIP3 H287669 6.420 0.864 12.737 -1.7132 -0.2116 0.5925 11016TIP3 OH287670 5.470 9.865 12.036 0.8674 -0.0927 0.5475 11016TIP3 H187671 5.520 9.915 11.970 1.8753 0.5681 1.7633 11016TIP3 H287672 5.484 9.913 12.117 -3.0522 1.0368 0.7659 11017TIP3 OH287673 1.465 3.276 10.734 1.0356 -0.3831 -0.9443 11017TIP3 H187674 1.529 3.213 10.767 1.1546 0.7676 1.2219 11017TIP3 H287675 1.514 3.328 10.670 1.5196 -1.1482 -1.2111 11018TIP3 OH287676 11.436 8.547 12.258 -0.1828 -0.0617 -0.1769 11018TIP3 H187677 11.531 8.543 12.267 -0.0761 1.0905 -0.6882 11018TIP3 H287678 11.406 8.583 12.342 -0.1855 -0.4406 -0.0091 11019TIP3 OH287679 8.702 4.065 15.045 -0.4952 0.4255 -0.8373 11019TIP3 H187680 8.679 3.985 14.997 0.3250 -0.5315 0.3030 11019TIP3 H287681 8.777 4.100 14.997 -0.3494 0.0621 -0.8791 11020TIP3 OH287682 8.710 8.710 9.652 0.0064 -0.1983 0.0738 11020TIP3 H187683 8.733 8.715 9.745 -1.0721 -0.8237 0.3907 11020TIP3 H287684 8.644 8.641 9.648 0.7693 -0.8756 -1.3119 11021TIP3 OH287685 4.580 9.337 14.826 -0.1648 -0.0360 1.1182 11021TIP3 H187686 4.597 9.248 14.858 0.9358 0.5153 2.1333 11021TIP3 H287687 4.492 9.357 14.856 -0.6684 -0.9939 0.3542 11022TIP3 OH287688 3.035 5.896 13.213 0.3483 0.2518 -0.0501 11022TIP3 H187689 2.982 5.852 13.147 -0.9575 2.1870 -0.4030 11022TIP3 H287690 3.055 5.829 13.277 -1.1292 -0.9514 -0.7799 11023TIP3 OH287691 2.756 7.920 14.002 0.1832 0.4276 -0.2902 11023TIP3 H187692 2.685 7.980 14.027 -0.0089 0.2855 -0.4921 11023TIP3 H287693 2.803 7.903 14.083 -1.1700 -1.0022 0.2400 11024TIP3 OH287694 5.082 0.775 15.137 -0.4703 0.1619 -0.7449 11024TIP3 H187695 5.156 0.768 15.077 0.2532 -3.8216 0.3252 11024TIP3 H287696 5.102 0.851 15.191 2.6720 -0.4811 -0.8297 11025TIP3 OH287697 4.648 4.893 12.387 0.0983 -0.2962 -0.2467 11025TIP3 H187698 4.594 4.867 12.462 0.9880 -0.9849 0.1899 11025TIP3 H287699 4.696 4.813 12.364 0.2559 0.0619 -1.1920 11026TIP3 OH287700 9.123 1.721 9.456 0.1877 0.5952 0.0370 11026TIP3 H187701 9.034 1.718 9.420 1.0143 -1.0876 -2.0457 11026TIP3 H287702 9.113 1.690 9.546 -1.1083 -1.5128 -0.7514 11027TIP3 OH287703 10.765 3.852 14.545 0.4874 -0.3607 0.4538 11027TIP3 H187704 10.721 3.843 14.461 1.2200 -0.3009 0.0515 11027TIP3 H287705 10.695 3.846 14.610 0.1075 -2.2453 -0.0720 11028TIP3 OH287706 2.197 2.646 11.028 0.2046 0.2310 0.1717 11028TIP3 H187707 2.190 2.735 11.062 2.2612 0.3812 0.3060 11028TIP3 H287708 2.151 2.592 11.092 -0.5146 1.0994 0.4104 11029TIP3 OH287709 1.260 7.314 10.002 0.1101 -0.4212 0.0692 11029TIP3 H187710 1.239 7.234 9.954 -0.3344 -0.5274 0.4324 11029TIP3 H287711 1.176 7.359 10.011 0.0715 -0.7118 1.2977 11030TIP3 OH287712 10.667 3.837 9.710 0.5724 0.2179 -0.2316 11030TIP3 H187713 10.627 3.783 9.777 2.0623 1.4807 1.7728 11030TIP3 H287714 10.753 3.798 9.696 0.7904 0.7531 -0.4110 11031TIP3 OH287715 0.576 5.746 14.411 -0.0037 0.1959 -0.2662 11031TIP3 H187716 0.526 5.813 14.459 -1.4274 -0.9992 -0.0099 11031TIP3 H287717 0.555 5.763 14.319 -0.9032 -0.2723 -0.1641 11032TIP3 OH287718 6.517 9.525 8.463 0.3624 0.7192 0.6707 11032TIP3 H187719 6.561 9.589 8.519 1.5731 -0.2407 0.8653 11032TIP3 H287720 6.562 9.533 8.379 0.9580 -0.2805 0.8739 11033TIP3 OH287721 7.371 3.702 10.175 -0.2321 0.0354 -0.6540 11033TIP3 H187722 7.309 3.759 10.129 -0.2319 -0.2856 -1.0560 11033TIP3 H287723 7.367 3.619 10.128 -0.8019 -0.5452 0.3971 11034TIP3 OH287724 7.500 7.017 14.674 -0.7016 0.2804 -0.3091 11034TIP3 H187725 7.462 7.006 14.587 -0.4639 -0.1936 -0.3599 11034TIP3 H287726 7.481 6.934 14.719 -1.3388 0.7464 0.2946 11035TIP3 OH287727 6.512 7.047 12.545 0.6930 1.1737 0.1153 11035TIP3 H187728 6.573 7.002 12.487 -0.2088 0.1956 -0.1200 11035TIP3 H287729 6.523 7.140 12.525 1.2970 0.9309 -0.7142 11036TIP3 OH287730 6.920 11.486 7.900 0.4137 0.2344 0.3340 11036TIP3 H187731 6.853 11.553 7.916 -0.8758 -1.3296 1.8782 11036TIP3 H287732 6.871 11.412 7.863 1.3413 -0.8010 1.1179 11037TIP3 OH287733 4.113 9.428 10.721 0.2135 0.1407 0.2670 11037TIP3 H187734 4.026 9.450 10.753 0.0456 -0.4179 0.2157 11037TIP3 H287735 4.114 9.332 10.720 1.4244 0.0881 1.9027 11038TIP3 OH287736 10.554 9.360 12.903 -0.5011 0.5611 0.1150 11038TIP3 H187737 10.602 9.397 12.977 -0.3470 -0.6248 0.6308 11038TIP3 H287738 10.620 9.312 12.852 -0.7783 0.5773 -0.2662 11039TIP3 OH287739 5.758 8.083 12.750 0.0732 -0.2583 0.3578 11039TIP3 H187740 5.810 8.091 12.670 -0.1136 -2.2229 0.0082 11039TIP3 H287741 5.822 8.068 12.819 0.1273 -0.0356 0.3584 11040TIP3 OH287742 9.878 10.022 14.816 -0.0166 0.6208 -0.1878 11040TIP3 H187743 9.951 10.007 14.876 0.7860 -1.1859 -1.5160 11040TIP3 H287744 9.806 10.051 14.872 0.1445 -2.6715 1.9668 11041TIP3 OH287745 10.211 5.253 9.783 -0.1287 -0.1940 0.1079 11041TIP3 H187746 10.218 5.189 9.854 2.3442 -0.9331 -0.6744 11041TIP3 H287747 10.213 5.199 9.703 -1.7509 0.6804 -0.5615 11042TIP3 OH287748 8.366 5.966 10.140 0.7510 -0.0078 -0.5333 11042TIP3 H187749 8.341 6.056 10.123 2.4552 0.6065 0.0656 11042TIP3 H287750 8.423 5.970 10.217 1.0528 -1.5598 -0.6304 11043TIP3 OH287751 6.981 11.347 9.810 -0.0476 0.0726 -0.4606 11043TIP3 H187752 6.903 11.402 9.813 0.1563 0.3870 -0.7797 11043TIP3 H287753 6.960 11.272 9.866 -0.5609 0.1706 -0.5163 11044TIP3 OH287754 1.701 1.353 8.516 0.3841 0.1093 0.6221 11044TIP3 H187755 1.675 1.297 8.590 -2.1322 -1.2853 -1.1595 11044TIP3 H287756 1.781 1.313 8.483 0.3145 -0.5902 1.2664 11045TIP3 OH287757 8.525 10.196 8.929 -0.0239 0.3892 0.2756 11045TIP3 H187758 8.597 10.245 8.889 -0.4644 1.5188 0.8302 11045TIP3 H287759 8.450 10.211 8.870 0.6797 -2.7443 -1.6468 11046TIP3 OH287760 8.282 10.753 7.761 0.1829 0.0630 -0.0457 11046TIP3 H187761 8.364 10.734 7.715 -0.0351 -0.0321 -0.3957 11046TIP3 H287762 8.220 10.688 7.728 0.3775 -0.9108 1.3967 11047TIP3 OH287763 9.098 3.309 13.526 0.9797 0.8545 0.3297 11047TIP3 H187764 9.066 3.364 13.598 0.9325 -0.4526 1.3548 11047TIP3 H287765 9.159 3.248 13.567 -1.5185 -2.1547 0.0023 11048TIP3 OH287766 9.396 7.286 9.792 -0.2036 -0.2377 -0.0411 11048TIP3 H187767 9.476 7.266 9.743 1.1766 0.1336 1.9301 11048TIP3 H287768 9.327 7.242 9.743 1.1551 -0.3780 -1.9580 11049TIP3 OH287769 1.441 3.638 14.484 0.5958 0.2586 0.0537 11049TIP3 H187770 1.372 3.573 14.474 0.7769 0.1479 -0.5062 11049TIP3 H287771 1.421 3.705 14.418 1.0962 0.1612 -0.2009 11050TIP3 OH287772 10.371 3.256 9.980 -0.3227 0.3843 -0.0142 11050TIP3 H187773 10.457 3.243 9.941 0.7445 0.9193 2.0309 11050TIP3 H287774 10.309 3.223 9.915 1.5235 -1.8531 -0.7435 11051TIP3 OH287775 10.813 5.867 14.056 -0.2574 0.3844 -0.4558 11051TIP3 H187776 10.782 5.929 14.123 3.4376 0.8880 1.0519 11051TIP3 H287777 10.815 5.918 13.975 1.7661 2.1260 0.5583 11052TIP3 OH287778 5.256 9.572 14.341 0.5183 0.5538 -0.0756 11052TIP3 H187779 5.213 9.574 14.427 -0.8086 0.6613 -0.7187 11052TIP3 H287780 5.344 9.608 14.358 -0.1796 1.8842 0.9968 11053TIP3 OH287781 9.880 11.004 11.298 0.3018 -0.1017 -0.0920 11053TIP3 H187782 9.892 10.949 11.376 0.7901 -0.1107 -0.1688 11053TIP3 H287783 9.903 11.092 11.327 1.5111 -0.2705 -0.4846 11054TIP3 OH287784 5.609 3.146 13.301 0.0881 -0.1958 -0.7277 11054TIP3 H187785 5.627 3.053 13.317 -1.2851 -0.2318 0.9964 11054TIP3 H287786 5.561 3.148 13.219 0.6166 -0.9324 -1.0679 11055TIP3 OH287787 1.331 9.135 9.638 0.2278 0.0610 -0.5036 11055TIP3 H187788 1.370 9.159 9.722 -0.8534 1.4381 -0.3621 11055TIP3 H287789 1.406 9.113 9.582 1.0641 0.7493 0.3173 11056TIP3 OH287790 9.600 8.217 9.733 0.4815 -0.3086 -0.0613 11056TIP3 H187791 9.593 8.152 9.802 3.3216 0.3601 0.9758 11056TIP3 H287792 9.637 8.295 9.775 -1.0129 1.3719 -1.6467 11057TIP3 OH287793 8.946 1.380 13.092 -0.2544 0.7022 -0.2165 11057TIP3 H187794 9.009 1.319 13.130 -2.2366 -1.6723 -0.4400 11057TIP3 H287795 8.919 1.435 13.165 0.4562 0.2701 0.3833 11058TIP3 OH287796 6.296 3.786 8.510 0.6244 0.3510 0.3641 11058TIP3 H187797 6.342 3.849 8.566 2.5093 -0.3475 -0.3429 11058TIP3 H287798 6.245 3.841 8.450 -0.2246 1.1263 1.7466 11059TIP3 OH287799 1.939 1.641 12.334 0.0155 -0.6026 0.4896 11059TIP3 H187800 1.940 1.562 12.279 0.9382 1.0855 -2.0786 11059TIP3 H287801 2.031 1.661 12.349 -0.1934 0.2083 0.7359 11060TIP3 OH287802 2.424 10.305 12.306 -0.0748 -0.1491 0.0025 11060TIP3 H187803 2.461 10.276 12.223 0.3158 2.0973 -0.6630 11060TIP3 H287804 2.454 10.240 12.370 -0.7807 -2.1916 -1.6388 11061TIP3 OH287805 10.608 0.081 11.234 -0.0954 -0.2664 -0.2803 11061TIP3 H187806 10.556 0.156 11.204 1.8078 0.9395 -0.7852 11061TIP3 H287807 10.608 0.021 11.159 -1.4294 -0.6712 0.0336 11062TIP3 OH287808 3.405 11.520 12.084 -0.1262 -0.2172 0.4459 11062TIP3 H187809 3.471 11.504 12.017 0.1762 0.8330 0.4880 11062TIP3 H287810 3.327 11.475 12.051 0.2750 -0.4874 -0.1560 11063TIP3 OH287811 5.248 5.350 7.786 -0.5544 0.5952 0.5372 11063TIP3 H187812 5.209 5.346 7.874 2.3949 -1.5192 1.9112 11063TIP3 H287813 5.342 5.351 7.802 0.0717 1.5335 -2.6472 11064TIP3 OH287814 11.223 7.132 14.280 0.3394 0.3153 0.1066 11064TIP3 H187815 11.209 7.174 14.365 -0.2796 -1.6492 1.0242 11064TIP3 H287816 11.143 7.150 14.230 0.2748 0.6002 0.3118 11065TIP3 OH287817 1.672 2.654 7.549 -0.0038 0.4824 1.0653 11065TIP3 H187818 1.690 2.579 7.493 -2.0468 1.5123 -1.1464 11065TIP3 H287819 1.758 2.696 7.561 0.6878 -0.5208 -0.1739 11066TIP3 OH287820 8.132 9.516 8.176 -0.2627 -0.2333 -0.0313 11066TIP3 H187821 8.137 9.612 8.183 0.1469 -0.1435 -1.2915 11066TIP3 H287822 8.217 9.490 8.141 0.5302 -1.3233 2.4431 11067TIP3 OH287823 10.567 0.180 8.182 0.6097 0.0020 -1.1021 11067TIP3 H187824 10.589 0.254 8.125 -0.3632 0.3785 -1.0199 11067TIP3 H287825 10.613 0.198 8.263 -1.7228 2.0409 -0.0650 11068TIP3 OH287826 10.214 8.024 9.105 -0.4218 0.0671 -0.0232 11068TIP3 H187827 10.236 8.014 9.012 -1.0142 0.4289 -0.2086 11068TIP3 H287828 10.289 8.069 9.143 1.1328 -2.6218 0.2904 11069TIP3 OH287829 4.327 1.554 8.180 -0.1461 0.0304 0.3389 11069TIP3 H187830 4.318 1.580 8.271 -1.3762 -0.6844 0.4369 11069TIP3 H287831 4.401 1.493 8.179 0.4064 0.6832 0.7022 11070TIP3 OH287832 7.415 6.826 8.903 -0.2323 -0.5084 -0.1706 11070TIP3 H187833 7.404 6.781 8.819 -3.5121 1.4547 -0.9600 11070TIP3 H287834 7.388 6.916 8.885 -1.1365 -0.0528 2.9964 11071TIP3 OH287835 1.123 3.712 10.039 -0.1523 -0.2815 0.4089 11071TIP3 H187836 1.070 3.767 9.981 -0.3939 -1.1173 -0.1783 11071TIP3 H287837 1.193 3.679 9.983 -0.3635 -1.0644 0.6010 11072TIP3 OH287838 8.087 11.323 12.491 0.0533 -0.0479 0.4748 11072TIP3 H187839 8.136 11.367 12.561 -1.2104 0.9201 0.7892 11072TIP3 H287840 8.126 11.236 12.485 0.5211 0.0204 2.0540 11073TIP3 OH287841 10.454 0.031 13.421 -0.0193 -0.3173 0.6227 11073TIP3 H187842 10.364 0.001 13.435 -0.2992 -0.1959 -0.7831 11073TIP3 H287843 10.500 0.006 13.501 -0.5471 -3.3221 0.1050 11074TIP3 OH287844 6.123 3.996 12.492 -0.1611 -0.2393 0.2925 11074TIP3 H187845 6.173 4.078 12.491 -0.5012 0.1076 2.9511 11074TIP3 H287846 6.188 3.927 12.484 0.1765 0.2275 -1.4936 11075TIP3 OH287847 3.853 6.158 8.197 0.1327 -0.1883 0.0780 11075TIP3 H187848 3.800 6.191 8.270 2.1070 -0.0179 1.5066 11075TIP3 H287849 3.927 6.219 8.192 1.2023 -1.4969 -0.5822 11076TIP3 OH287850 0.395 9.698 7.571 -0.4260 0.3254 -0.0503 11076TIP3 H187851 0.378 9.709 7.478 -2.4354 2.3185 0.4719 11076TIP3 H287852 0.482 9.738 7.584 1.0990 -2.2736 -1.3765 11077TIP3 OH287853 5.977 10.964 10.195 0.3453 -0.0300 -0.3372 11077TIP3 H187854 5.890 10.974 10.232 0.2726 0.5740 -0.6590 11077TIP3 H287855 6.010 11.054 10.185 1.3044 -0.2709 0.4974 11078TIP3 OH287856 7.618 3.662 11.765 -0.1363 0.8386 -0.0078 11078TIP3 H187857 7.527 3.641 11.745 0.1505 -0.1836 -0.3210 11078TIP3 H287858 7.629 3.752 11.736 -0.5989 0.4321 -1.5598 11079TIP3 OH287859 6.440 5.522 12.549 0.1028 -0.2010 -0.2511 11079TIP3 H187860 6.531 5.521 12.520 -0.6463 3.7862 -3.5858 11079TIP3 H287861 6.428 5.607 12.590 -2.4607 0.0711 -1.3660 11080TIP3 OH287862 7.625 4.118 10.540 -0.3892 0.6802 -0.0779 11080TIP3 H187863 7.600 4.210 10.534 -0.0306 0.7043 -1.3146 11080TIP3 H287864 7.604 4.081 10.454 1.5605 0.1399 -0.3657 11081TIP3 OH287865 6.417 7.295 8.762 0.5184 -0.1587 0.1234 11081TIP3 H187866 6.371 7.228 8.711 2.2905 -0.6677 -0.8816 11081TIP3 H287867 6.347 7.343 8.807 -0.9526 -1.1089 -1.0576 11082TIP3 OH287868 0.435 10.476 10.820 -0.3711 0.9616 0.2817 11082TIP3 H187869 0.485 10.528 10.758 0.3528 -0.5438 -0.4721 11082TIP3 H287870 0.461 10.508 10.906 0.4710 1.4467 -0.1466 11083TIP3 OH287871 3.157 10.125 8.220 -0.1913 -0.1333 0.2986 11083TIP3 H187872 3.083 10.086 8.174 -0.6185 -0.5444 1.3065 11083TIP3 H287873 3.213 10.160 8.150 -0.8437 -0.6806 -0.5187 11084TIP3 OH287874 4.731 3.357 12.774 -0.0161 0.5478 -0.1689 11084TIP3 H187875 4.805 3.314 12.732 1.1459 1.1511 1.1610 11084TIP3 H287876 4.698 3.418 12.708 1.0107 0.6424 -0.6259 11085TIP3 OH287877 0.061 0.277 14.308 0.0744 -0.5781 0.1795 11085TIP3 H187878 0.123 0.275 14.381 0.4551 0.8124 -0.0631 11085TIP3 H287879 0.064 0.189 14.272 0.8237 -0.9422 1.0649 11086TIP3 OH287880 7.113 10.772 9.711 -0.7049 -0.0297 -0.2983 11086TIP3 H187881 7.093 10.679 9.703 -1.5578 0.0501 0.6976 11086TIP3 H287882 7.209 10.776 9.708 -0.6994 -0.7887 -1.6453 11087TIP3 OH287883 7.896 9.666 12.370 -0.2808 0.2591 -0.4643 11087TIP3 H187884 7.835 9.653 12.442 1.4254 -0.4899 0.9088 11087TIP3 H287885 7.886 9.588 12.315 -1.2982 0.6485 -0.8644 11088TIP3 OH287886 1.272 0.502 13.361 0.0809 0.5236 0.1139 11088TIP3 H187887 1.216 0.576 13.387 -1.2910 0.0361 -1.2998 11088TIP3 H287888 1.353 0.543 13.332 -0.0408 1.3532 0.8900 11089TIP3 OH287889 9.109 1.768 13.558 -0.6124 0.0116 0.0318 11089TIP3 H187890 9.077 1.852 13.523 1.0444 0.7161 0.1248 11089TIP3 H287891 9.059 1.756 13.639 -0.7423 1.0134 0.1172 11090TIP3 OH287892 2.795 1.284 13.858 -0.1583 -0.0781 0.2313 11090TIP3 H187893 2.888 1.278 13.880 0.0903 3.1045 0.5398 11090TIP3 H287894 2.750 1.244 13.932 0.8951 -2.2711 -0.2259 11091TIP3 OH287895 10.916 7.652 11.389 0.4124 -0.0985 0.0624 11091TIP3 H187896 10.822 7.669 11.377 0.4078 -0.0895 0.1135 11091TIP3 H287897 10.928 7.646 11.483 0.7302 1.4131 0.1355 11092TIP3 OH287898 0.929 6.691 11.578 -0.0601 -0.1257 -0.3357 11092TIP3 H187899 0.958 6.635 11.650 1.2330 0.2384 -0.5417 11092TIP3 H287900 0.833 6.690 11.583 -0.0441 -1.7240 0.1285 11093TIP3 OH287901 9.328 7.187 10.508 0.2133 -0.7397 -0.0857 11093TIP3 H187902 9.242 7.149 10.491 1.2048 -3.1514 -0.1104 11093TIP3 H287903 9.316 7.281 10.494 -1.8444 -1.2537 -2.4307 11094TIP3 OH287904 0.446 2.559 7.362 -0.0798 0.4235 -0.4898 11094TIP3 H187905 0.451 2.654 7.364 -0.2580 0.4225 0.6552 11094TIP3 H287906 0.534 2.531 7.338 0.5671 0.8515 1.2078 11095TIP3 OH287907 4.202 0.796 11.513 -0.0711 0.3436 -0.0507 11095TIP3 H187908 4.160 0.865 11.461 1.4883 1.4055 0.0309 11095TIP3 H287909 4.163 0.715 11.481 -0.0836 1.0715 -2.0191 11096TIP3 OH287910 6.223 3.168 8.965 -0.3900 0.3757 -0.4507 11096TIP3 H187911 6.144 3.114 8.967 0.9005 -1.5993 0.2663 11096TIP3 H287912 6.294 3.106 8.949 1.6367 1.2483 3.8839 11097TIP3 OH287913 6.537 5.558 10.195 0.0320 0.7737 -0.1463 11097TIP3 H187914 6.524 5.607 10.276 -2.6769 -1.8123 1.2118 11097TIP3 H287915 6.504 5.616 10.126 -0.5915 1.8498 1.0139 11098TIP3 OH287916 6.060 5.607 11.098 0.2894 0.2108 0.4069 11098TIP3 H187917 6.012 5.677 11.053 1.2205 1.4462 1.2668 11098TIP3 H287918 6.136 5.591 11.042 -1.4008 -2.3532 -1.4161 11099TIP3 OH287919 11.330 7.780 12.713 0.5369 -0.2742 -0.6038 11099TIP3 H187920 11.404 7.776 12.653 0.3702 0.6727 -0.8814 11099TIP3 H287921 11.290 7.693 12.706 1.2226 -0.5730 -0.9498 11100TIP3 OH287922 5.890 8.809 9.622 -0.0280 -0.2507 -0.1013 11100TIP3 H187923 5.915 8.899 9.642 1.1033 0.3953 -3.6362 11100TIP3 H287924 5.795 8.813 9.608 -0.2104 0.0496 1.1185 11101TIP3 OH287925 10.245 7.395 9.880 -0.5784 0.1896 -0.3011 11101TIP3 H187926 10.301 7.402 9.803 1.9758 1.5427 1.5122 11101TIP3 H287927 10.182 7.466 9.870 -0.0463 0.5802 -0.9595 11102TIP3 OH287928 3.568 7.544 11.011 -0.6068 0.3179 -0.6616 11102TIP3 H187929 3.655 7.539 11.050 -0.3193 0.6408 -1.2444 11102TIP3 H287930 3.580 7.511 10.922 -1.4485 -1.3894 -0.1870 11103TIP3 OH287931 6.606 4.160 14.019 -0.8306 0.4512 -0.0610 11103TIP3 H187932 6.683 4.214 14.000 -0.5553 -0.3218 -1.2398 11103TIP3 H287933 6.609 4.091 13.953 -2.1597 0.0120 0.3213 11104TIP3 OH287934 1.544 4.564 13.565 -0.1531 0.3985 -0.0101 11104TIP3 H187935 1.492 4.486 13.583 2.3858 -1.3456 0.1703 11104TIP3 H287936 1.569 4.597 13.651 0.4914 0.1834 -0.1108 11105TIP3 OH287937 6.396 4.103 13.202 -0.0170 -0.5884 0.1411 11105TIP3 H187938 6.473 4.114 13.146 0.8288 -0.4572 1.3080 11105TIP3 H287939 6.352 4.027 13.166 0.6373 -0.6532 -0.5610 11106TIP3 OH287940 10.814 3.311 11.044 -0.1244 0.0270 -0.0265 11106TIP3 H187941 10.866 3.375 11.093 1.0465 -2.3660 2.1385 11106TIP3 H287942 10.878 3.259 10.996 -0.9070 -0.3337 -0.7017 11107TIP3 OH287943 1.710 5.259 10.330 0.0632 0.4850 -0.2449 11107TIP3 H187944 1.696 5.354 10.331 0.4905 0.5460 0.4872 11107TIP3 H287945 1.797 5.247 10.367 0.6191 -0.1074 -1.6706 11108TIP3 OH287946 8.199 9.586 14.434 -0.0188 0.7567 0.1081 11108TIP3 H187947 8.288 9.589 14.400 0.1391 1.5266 0.5792 11108TIP3 H287948 8.208 9.598 14.528 -0.4058 -1.9990 0.5726 11109TIP3 OH287949 2.786 10.190 8.697 -0.3482 -0.1531 0.0665 11109TIP3 H187950 2.697 10.155 8.704 -0.0522 -1.0721 -0.5652 11109TIP3 H287951 2.842 10.121 8.732 0.2756 -0.4686 -1.4827 11110TIP3 OH287952 1.304 5.371 9.437 0.4147 0.2747 0.1753 11110TIP3 H187953 1.384 5.369 9.385 0.3915 1.7108 0.0434 11110TIP3 H287954 1.308 5.291 9.490 2.3864 0.7291 0.8227 11111TIP3 OH287955 5.583 9.541 13.121 -0.3881 -0.3408 -0.3299 11111TIP3 H187956 5.573 9.614 13.059 -0.5475 0.4257 0.5811 11111TIP3 H287957 5.663 9.561 13.169 -0.6178 -0.5869 0.1590 11112TIP3 OH287958 5.316 10.404 10.572 0.1082 -0.1281 0.0163 11112TIP3 H187959 5.325 10.398 10.667 -0.0382 0.2476 0.0574 11112TIP3 H287960 5.236 10.454 10.559 -0.8876 -1.7505 -0.3239 11113TIP3 OH287961 5.559 10.110 12.739 -0.1200 -0.1955 -0.7453 11113TIP3 H187962 5.622 10.146 12.676 1.0751 1.9069 1.4753 11113TIP3 H287963 5.601 10.031 12.773 0.7881 0.5151 -0.1749 11114TIP3 OH287964 9.745 6.368 14.763 0.5831 0.0907 -0.4982 11114TIP3 H187965 9.757 6.304 14.833 0.3558 0.3103 -0.2592 11114TIP3 H287966 9.673 6.333 14.710 1.7307 -0.8547 -1.5125 11115TIP3 OH287967 8.396 5.300 8.189 0.3376 0.2050 0.1352 11115TIP3 H187968 8.359 5.223 8.146 0.7263 -1.2245 2.2246 11115TIP3 H287969 8.321 5.358 8.203 -0.7179 -1.4609 1.8690 11116TIP3 OH287970 2.214 6.281 10.892 -0.3420 -0.2446 -0.3150 11116TIP3 H187971 2.207 6.189 10.917 -1.3308 0.1824 1.0569 11116TIP3 H287972 2.298 6.309 10.928 -0.9091 -0.1268 0.9541 11117TIP3 OH287973 2.700 2.590 7.535 -0.0497 0.7699 -0.3168 11117TIP3 H187974 2.675 2.658 7.472 0.3955 0.4767 -0.8127 11117TIP3 H287975 2.664 2.509 7.498 0.4688 0.5535 -0.3490 11118TIP3 OH287976 10.833 3.610 9.600 -0.2484 1.0061 0.8652 11118TIP3 H187977 10.922 3.586 9.627 -0.3698 1.0273 1.2858 11118TIP3 H287978 10.783 3.528 9.608 -0.5070 1.2267 1.6464 11119TIP3 OH287979 6.657 5.664 14.457 0.1425 0.0157 0.8744 11119TIP3 H187980 6.598 5.732 14.490 0.2354 -0.3871 1.9117 11119TIP3 H287981 6.631 5.585 14.504 -0.7900 -0.9958 -1.2037 11120TIP3 OH287982 3.676 6.445 13.921 0.4309 -0.4403 -0.1689 11120TIP3 H187983 3.675 6.525 13.974 -1.5694 -0.1163 -0.6292 11120TIP3 H287984 3.759 6.449 13.873 0.0039 1.8237 -0.8472 11121TIP3 OH287985 0.384 6.964 11.507 0.2774 -0.0077 0.2490 11121TIP3 H187986 0.348 7.034 11.452 0.2100 2.1471 2.8219 11121TIP3 H287987 0.433 7.010 11.576 0.7162 -2.5436 1.7717 11122TIP3 OH287988 0.048 6.926 9.470 -0.0345 -0.4599 -0.8081 11122TIP3 H187989 0.036 6.954 9.379 -0.1668 0.6324 -0.4773 11122TIP3 H287990 0.078 7.005 9.515 1.0116 -1.2364 -0.0959 11123TIP3 OH287991 0.139 0.532 14.258 0.1968 -0.0685 0.0790 11123TIP3 H187992 0.143 0.440 14.284 -1.2475 0.0460 0.8404 11123TIP3 H287993 0.106 0.530 14.168 0.2645 -0.2984 0.0589 11124TIP3 OH287994 7.928 2.891 9.835 0.6278 -0.0087 0.0397 11124TIP3 H187995 7.967 2.805 9.824 -1.4556 -1.1263 0.7680 11124TIP3 H287996 7.948 2.915 9.926 -1.3345 -1.1741 0.8435 11125TIP3 OH287997 0.102 5.555 8.896 -0.1333 -0.2506 -0.4113 11125TIP3 H187998 0.168 5.547 8.827 -0.9045 1.4015 -1.4256 11125TIP3 H287999 0.019 5.558 8.849 -0.6410 1.5339 0.5091 11126TIP3 OH288000 6.264 10.943 15.171 -0.3034 0.3050 0.1873 11126TIP3 H188001 6.176 10.909 15.191 -0.4969 1.1092 0.7427 11126TIP3 H288002 6.275 11.016 15.231 1.1268 -0.3596 0.7695 11127TIP3 OH288003 10.461 8.107 11.818 -0.3172 -0.0964 0.0535 11127TIP3 H188004 10.555 8.106 11.838 -0.3759 2.3594 0.7385 11127TIP3 H288005 10.455 8.062 11.733 1.5252 0.0196 -0.1869 11128TIP3 OH288006 10.363 7.425 10.178 0.0067 0.2335 -0.0972 11128TIP3 H188007 10.292 7.360 10.181 -0.2768 0.5670 1.6350 11128TIP3 H288008 10.328 7.497 10.126 -0.8711 0.3117 0.5854 11129TIP3 OH288009 11.366 4.114 8.317 0.0711 0.2770 0.5970 11129TIP3 H188010 11.423 4.078 8.249 1.3446 1.4524 0.9996 11129TIP3 H288011 11.288 4.059 8.315 1.3969 -1.6829 0.3228 11130TIP3 OH288012 3.021 3.333 8.210 0.0730 -0.4176 0.3329 11130TIP3 H188013 2.972 3.415 8.217 -1.6119 -1.4025 0.5903 11130TIP3 H288014 3.071 3.342 8.129 0.2043 1.0052 0.5482 11131TIP3 OH288015 4.318 5.264 11.243 0.1702 0.1383 0.4021 11131TIP3 H188016 4.265 5.186 11.259 0.3946 -0.1503 -0.2251 11131TIP3 H288017 4.256 5.337 11.251 0.5615 0.2278 4.2622 11132TIP3 OH288018 6.552 7.001 14.546 0.5513 -0.3398 0.2014 11132TIP3 H188019 6.585 6.982 14.458 0.3195 -1.1709 0.2809 11132TIP3 H288020 6.503 6.922 14.570 1.5411 -0.5997 1.5126 11133TIP3 OH288021 2.437 6.416 8.624 -0.1677 0.6568 -0.0348 11133TIP3 H188022 2.459 6.323 8.613 2.6585 1.2953 -0.5730 11133TIP3 H288023 2.491 6.445 8.697 -1.6573 1.7273 0.7004 11134TIP3 OH288024 1.874 1.228 10.583 0.1607 -0.1803 -0.4416 11134TIP3 H188025 1.807 1.173 10.543 0.3454 -0.7479 0.0081 11134TIP3 H288026 1.956 1.200 10.541 -0.0537 1.6486 -2.1932 11135TIP3 OH288027 5.269 8.683 13.111 0.1949 -0.0263 0.0008 11135TIP3 H188028 5.335 8.618 13.134 -0.5224 -0.4644 0.8804 11135TIP3 H288029 5.188 8.633 13.101 -0.3435 0.6997 0.5696 11136TIP3 OH288030 11.408 0.967 9.576 0.2491 -0.2716 0.5711 11136TIP3 H188031 11.367 1.054 9.583 -1.4335 -0.9862 0.1192 11136TIP3 H288032 11.337 0.906 9.594 0.8743 -1.6196 -1.2520 11137TIP3 OH288033 7.824 8.104 9.171 -0.0441 -0.0428 -0.0762 11137TIP3 H188034 7.849 8.178 9.116 0.8615 -0.7955 -0.7093 11137TIP3 H288035 7.733 8.087 9.150 -1.0844 2.4485 1.9039 11138TIP3 OH288036 0.686 3.621 9.903 -0.2752 0.2677 -0.3277 11138TIP3 H188037 0.623 3.556 9.873 -0.7626 0.8272 -0.5443 11138TIP3 H288038 0.664 3.700 9.853 -0.2286 0.8326 0.5332 11139TIP3 OH288039 11.527 9.754 12.100 -0.3998 -0.2010 0.1549 11139TIP3 H188040 11.443 9.762 12.055 -0.1841 1.3638 -0.0161 11139TIP3 H288041 11.578 9.829 12.069 1.1620 -1.2582 0.0512 11140TIP3 OH288042 3.409 3.520 7.836 0.7237 -0.2592 -0.3012 11140TIP3 H188043 3.463 3.587 7.878 -0.0551 -0.2872 0.7748 11140TIP3 H288044 3.453 3.438 7.858 0.0326 -0.3196 0.9658 11141TIP3 OH288045 4.710 8.604 11.050 -0.5986 -0.5056 -0.1989 11141TIP3 H188046 4.709 8.508 11.052 0.7803 -0.5354 0.1815 11141TIP3 H288047 4.710 8.630 11.142 -0.1039 -0.1683 -0.2882 11142TIP3 OH288048 3.266 10.905 10.336 -0.6196 0.1877 0.2772 11142TIP3 H188049 3.209 10.831 10.316 -0.7493 0.9036 -2.4354 11142TIP3 H288050 3.350 10.882 10.295 0.0009 0.6457 1.2513 11143TIP3 OH288051 0.935 0.443 8.596 1.1059 -0.2240 -0.8156 11143TIP3 H188052 1.000 0.453 8.526 -0.3524 -0.3051 -2.2348 11143TIP3 H288053 0.851 0.455 8.553 0.1528 0.0627 1.0131 11144TIP3 OH288054 2.646 10.843 10.335 -0.6229 -0.3300 -0.0750 11144TIP3 H188055 2.634 10.811 10.424 -2.1191 -2.0369 -0.8404 11144TIP3 H288056 2.719 10.906 10.341 -0.5812 -0.5510 2.2814 11145TIP3 OH288057 0.806 3.479 9.375 0.2270 0.4427 0.1461 11145TIP3 H188058 0.782 3.420 9.447 -0.9527 -0.5361 -1.0112 11145TIP3 H288059 0.861 3.425 9.318 -0.3581 0.6563 -0.6210 11146TIP3 OH288060 10.092 4.212 12.516 0.8198 -1.0280 0.5779 11146TIP3 H188061 10.040 4.291 12.516 1.4500 -0.5897 2.0405 11146TIP3 H288062 10.031 4.142 12.541 0.7280 -0.6578 1.4152 11147TIP3 OH288063 0.942 11.078 15.359 -0.5354 -0.4729 -0.3516 11147TIP3 H188064 0.968 11.018 15.289 -0.8869 -1.8168 0.6420 11147TIP3 H288065 1.024 11.113 15.393 -0.3490 -0.0569 -1.2041 11148TIP3 OH288066 3.818 9.814 10.605 -0.4623 -0.1161 -0.4862 11148TIP3 H188067 3.900 9.766 10.606 -0.4644 -0.1569 -1.5406 11148TIP3 H288068 3.829 9.881 10.537 -0.5397 1.2606 0.7882 11149TIP3 OH288069 2.195 5.080 8.397 0.4970 -0.3315 -0.5657 11149TIP3 H188070 2.199 5.129 8.315 0.0178 0.2720 -0.2322 11149TIP3 H288071 2.212 5.145 8.465 1.7339 -0.9722 -0.2144 11150TIP3 OH288072 1.246 6.569 9.972 0.4981 -0.2294 0.3566 11150TIP3 H188073 1.212 6.532 10.053 1.3646 -1.0913 0.3457 11150TIP3 H288074 1.282 6.494 9.924 -1.5608 -0.0635 -1.6714 11151TIP3 OH288075 7.646 0.273 14.296 0.3932 -0.6436 -0.4699 11151TIP3 H188076 7.566 0.320 14.318 0.8110 0.3094 -0.9486 11151TIP3 H288077 7.665 0.222 14.375 -0.3634 -0.4327 -0.1389 11152TIP3 OH288078 2.955 7.002 15.544 -0.1236 0.3378 -0.0281 11152TIP3 H188079 2.917 6.944 15.611 -0.5831 0.3140 -0.3021 11152TIP3 H288080 2.883 7.061 15.521 0.3583 1.0504 0.2853 11153TIP3 OH288081 7.589 3.912 14.058 -0.0669 0.6570 0.0012 11153TIP3 H188082 7.542 3.829 14.062 -0.1910 0.7481 0.5243 11153TIP3 H288083 7.536 3.972 14.111 1.1679 0.4924 1.5012 11154TIP3 OH288084 6.416 2.974 8.917 -0.0469 0.1658 -0.1693 11154TIP3 H188085 6.396 2.885 8.946 0.6267 0.1911 0.4142 11154TIP3 H288086 6.491 2.964 8.859 -0.2840 0.3028 -0.5000 11155TIP3 OH288087 8.749 8.550 11.562 -0.8735 0.6025 -0.3540 11155TIP3 H188088 8.838 8.573 11.589 -0.8979 0.7660 -0.4125 11155TIP3 H288089 8.713 8.631 11.526 -0.8926 0.4246 -0.7386 11156TIP3 OH288090 0.336 7.437 8.050 0.1864 0.1104 0.1452 11156TIP3 H188091 0.345 7.424 8.144 1.5261 -1.6036 -0.1680 11156TIP3 H288092 0.316 7.350 8.015 -0.7939 0.8139 -1.1088 11157TIP3 OH288093 0.607 9.303 8.379 -0.0826 -0.2015 -0.0734 11157TIP3 H188094 0.661 9.375 8.412 0.3765 -0.5689 -0.0189 11157TIP3 H288095 0.571 9.262 8.457 -1.4113 0.7612 -0.1362 11158TIP3 OH288096 2.796 5.135 12.316 0.2097 -0.1967 0.1673 11158TIP3 H188097 2.886 5.126 12.285 0.9984 2.9705 1.1930 11158TIP3 H288098 2.762 5.210 12.267 -0.7709 0.6338 2.0495 11159TIP3 OH288099 10.814 6.871 11.315 -0.3541 -0.5943 -0.8129 11159TIP3 H188100 10.757 6.811 11.364 -0.8996 -0.0197 -0.7309 11159TIP3 H288101 10.884 6.892 11.376 -0.0675 -1.2621 -0.8955 11160TIP3 OH288102 11.531 1.542 8.663 0.0768 -0.3781 0.0890 11160TIP3 H188103 11.490 1.622 8.630 -1.1577 -1.7141 -1.8861 11160TIP3 H288104 11.471 1.511 8.732 0.6425 0.4467 0.9695 11161TIP3 OH288105 0.397 3.618 10.610 0.7201 -0.2074 -0.3810 11161TIP3 H188106 0.400 3.555 10.539 -0.7078 -0.0776 -0.5687 11161TIP3 H288107 0.304 3.633 10.626 0.7508 -2.9788 3.9503 11162TIP3 OH288108 2.132 2.801 12.997 -0.0726 -0.0276 -0.0940 11162TIP3 H188109 2.058 2.774 12.943 -0.0016 1.3307 -0.9174 11162TIP3 H288110 2.097 2.804 13.086 -0.2550 -2.0537 -0.0609 11163TIP3 OH288111 2.277 10.300 10.459 -0.3725 -0.2513 -0.4817 11163TIP3 H188112 2.348 10.312 10.396 0.1662 -0.9918 -0.0355 11163TIP3 H288113 2.254 10.207 10.452 0.6098 -0.6724 1.3436 11164TIP3 OH288114 1.580 3.384 11.451 0.0888 0.3295 -0.5672 11164TIP3 H188115 1.517 3.319 11.484 0.1348 -0.4199 -1.8728 11164TIP3 H288116 1.525 3.451 11.410 0.0965 0.3318 -0.5735 11165TIP3 OH288117 8.732 5.156 14.363 -0.2292 0.3069 -0.3775 11165TIP3 H188118 8.764 5.244 14.379 0.4227 0.0979 -0.5127 11165TIP3 H288119 8.794 5.119 14.300 0.9315 -1.0858 1.4627 11166TIP3 OH288120 4.654 2.960 9.781 -0.7090 -0.8798 0.2855 11166TIP3 H188121 4.702 2.999 9.854 -0.5610 0.1076 -0.3130 11166TIP3 H288122 4.669 2.866 9.790 0.9340 -0.6453 0.4128 11167TIP3 OH288123 3.199 6.683 9.859 -0.0127 0.0207 0.1008 11167TIP3 H188124 3.147 6.662 9.936 -0.7486 -1.6986 -0.8194 11167TIP3 H288125 3.217 6.777 9.867 0.5786 -0.2413 2.7276 11168TIP3 OH288126 4.195 2.278 11.299 0.4221 0.7731 0.4134 11168TIP3 H188127 4.232 2.198 11.337 0.0059 0.9074 1.1185 11168TIP3 H288128 4.106 2.281 11.333 -0.0897 0.7138 -0.8705 11169TIP3 OH288129 9.794 6.759 13.627 -0.1954 0.6657 -0.7569 11169TIP3 H188130 9.845 6.727 13.702 -0.3652 -0.9415 -1.2960 11169TIP3 H288131 9.856 6.760 13.554 0.3440 3.5377 -0.3833 11170TIP3 OH288132 1.358 4.896 10.339 0.1597 0.0021 -0.1015 11170TIP3 H188133 1.273 4.905 10.380 0.2397 1.4541 -0.1956 11170TIP3 H288134 1.407 4.973 10.369 1.9469 -1.5342 1.1300 11171TIP3 OH288135 10.606 10.606 11.235 0.5992 -0.2342 -0.3623 11171TIP3 H188136 10.694 10.608 11.198 0.8463 -2.5652 -0.0386 11171TIP3 H288137 10.562 10.535 11.189 -0.7460 0.1167 0.3104 11172TIP3 OH288138 8.679 4.112 13.094 -0.2403 -0.3666 0.5751 11172TIP3 H188139 8.612 4.070 13.148 -1.8792 -0.1262 -1.1866 11172TIP3 H288140 8.634 4.137 13.014 1.7261 0.8033 -0.2423 11173TIP3 OH288141 5.984 8.727 8.597 -0.4789 0.0102 0.1560 11173TIP3 H188142 5.975 8.694 8.507 1.6088 -2.7564 0.8298 11173TIP3 H288143 5.967 8.651 8.652 2.4252 0.4848 1.9255 11174TIP3 OH288144 7.619 2.474 13.307 0.2062 0.3169 0.3746 11174TIP3 H188145 7.567 2.427 13.242 0.2621 0.4217 0.2535 11174TIP3 H288146 7.622 2.416 13.383 1.8153 -0.6815 -0.4071 11175TIP3 OH288147 10.587 5.545 9.421 -0.0024 -0.5457 -0.0124 11175TIP3 H188148 10.611 5.532 9.512 -3.1632 -1.3238 0.8540 11175TIP3 H288149 10.579 5.640 9.411 1.5171 -0.3884 0.1447 11176TIP3 OH288150 1.420 3.654 14.137 -0.4357 0.0817 -0.3940 11176TIP3 H188151 1.353 3.722 14.128 0.2118 0.6863 -0.7815 11176TIP3 H288152 1.502 3.703 14.147 -0.1926 -0.6305 1.3945 11177TIP3 OH288153 7.394 0.149 14.720 0.0661 0.1534 -0.1795 11177TIP3 H188154 7.413 0.221 14.661 -0.3500 0.4879 0.0898 11177TIP3 H288155 7.454 0.080 14.694 -1.3809 -0.4110 -2.2812 11178TIP3 OH288156 5.328 4.789 13.048 -0.6956 -0.2616 -0.0080 11178TIP3 H188157 5.406 4.788 12.992 -0.1163 -1.8973 0.7683 11178TIP3 H288158 5.258 4.817 12.990 0.1742 -0.3946 -1.1664 11179TIP3 OH288159 3.379 3.391 11.143 -0.7703 -0.0618 -0.3115 11179TIP3 H188160 3.424 3.472 11.168 0.1534 -0.3990 -0.8298 11179TIP3 H288161 3.287 3.417 11.135 -0.4676 0.9799 -0.6140 11180TIP3 OH288162 2.270 2.729 10.093 -0.2039 -0.2239 0.0438 11180TIP3 H188163 2.218 2.787 10.038 -1.1638 -0.9232 0.1794 11180TIP3 H288164 2.247 2.754 10.182 2.6011 2.0570 0.2886 11181TIP3 OH288165 2.766 4.922 12.781 0.3263 0.5200 0.0592 11181TIP3 H188166 2.799 5.012 12.781 -1.2299 1.1343 -0.4445 11181TIP3 H288167 2.790 4.887 12.696 2.4773 -0.1877 0.8984 11182TIP3 OH288168 3.042 1.057 8.874 -0.8761 0.0665 -0.2235 11182TIP3 H188169 2.976 0.996 8.841 -0.8416 0.0974 -0.3529 11182TIP3 H288170 3.118 1.002 8.892 -0.9120 0.0420 -0.1467 11183TIP3 OH288171 1.899 3.352 10.959 0.2247 -0.1271 -0.5650 11183TIP3 H188172 1.994 3.341 10.962 0.0553 -1.4600 1.4867 11183TIP3 H288173 1.877 3.349 10.866 2.0169 -1.4749 -0.9817 11184TIP3 OH288174 1.148 0.400 13.954 0.0657 -0.5102 0.0128 11184TIP3 H188175 1.229 0.402 13.903 0.0692 -1.9933 -0.0823 11184TIP3 H288176 1.172 0.439 14.038 0.6291 -0.0905 -0.3334 11185TIP3 OH288177 0.827 10.351 9.158 -0.0275 1.2018 -0.1516 11185TIP3 H188178 0.744 10.357 9.206 0.8431 1.3077 1.3934 11185TIP3 H288179 0.846 10.257 9.155 -0.1261 1.1879 -0.3936 11186TIP3 OH288180 2.835 3.179 7.846 -0.3723 -0.3605 0.0924 11186TIP3 H188181 2.848 3.125 7.768 0.4246 1.1862 -0.9003 11186TIP3 H288182 2.762 3.237 7.822 0.6341 0.9248 -0.0167 11187TIP3 OH288183 4.860 10.548 8.681 -0.1550 0.4571 -0.3934 11187TIP3 H188184 4.915 10.493 8.625 0.5936 0.5993 0.1928 11187TIP3 H288185 4.901 10.543 8.767 1.6677 4.2043 -0.8508 11188TIP3 OH288186 10.162 10.115 10.754 0.1374 -0.3381 -1.1947 11188TIP3 H188187 10.149 10.210 10.751 0.5063 -0.2908 -1.3741 11188TIP3 H288188 10.102 10.079 10.689 -1.4459 -0.3993 0.2246 11189TIP3 OH288189 10.642 7.703 8.082 0.3687 0.2764 0.6449 11189TIP3 H188190 10.579 7.691 8.011 -0.5342 3.2556 0.7871 11189TIP3 H288191 10.645 7.618 8.126 0.0752 -1.3376 -2.1691 11190TIP3 OH288192 5.458 9.492 12.367 0.7961 0.6440 0.6095 11190TIP3 H188193 5.442 9.400 12.344 2.0349 0.8259 -1.1073 11190TIP3 H288194 5.382 9.516 12.421 0.0147 -1.1237 0.3693 11191TIP3 OH288195 1.084 5.676 13.206 0.5293 -0.5510 0.1686 11191TIP3 H188196 1.156 5.691 13.267 1.3704 0.9642 -1.1361 11191TIP3 H288197 1.008 5.718 13.248 1.2792 1.2037 -0.1540 11192TIP3 OH288198 2.881 2.245 8.702 0.3704 -0.1557 -0.6947 11192TIP3 H188199 2.928 2.316 8.658 -0.6787 -0.4129 -2.3093 11192TIP3 H288200 2.866 2.180 8.633 0.2685 -1.4229 0.4829 11193TIP3 OH288201 3.411 3.608 8.610 0.2783 -0.3091 -0.5758 11193TIP3 H188202 3.445 3.687 8.652 0.1829 -0.3161 -0.4849 11193TIP3 H288203 3.428 3.538 8.673 -2.7240 0.1547 0.8939 11194TIP3 OH288204 9.237 5.828 13.597 0.1261 -0.4078 0.3533 11194TIP3 H188205 9.212 5.818 13.505 1.7352 -4.2574 0.1486 11194TIP3 H288206 9.227 5.922 13.614 -5.4650 -0.1810 -2.0806 11195TIP3 OH288207 4.199 7.719 12.745 0.1950 -0.1327 -0.0640 11195TIP3 H188208 4.199 7.625 12.765 0.7810 0.0966 1.0453 11195TIP3 H288209 4.214 7.762 12.829 -1.0277 1.0051 -0.3966 11196TIP3 OH288210 3.135 3.860 9.404 -0.3217 0.6077 -0.2575 11196TIP3 H188211 3.187 3.873 9.324 -0.6032 -0.6652 -0.6666 11196TIP3 H288212 3.200 3.839 9.471 -0.1959 0.2014 -0.5005 11197TIP3 OH288213 8.245 6.537 9.719 0.4345 -0.1595 -0.0971 11197TIP3 H188214 8.168 6.569 9.766 1.2896 2.3426 -0.2475 11197TIP3 H288215 8.211 6.500 9.638 -0.6341 0.7310 -0.0702 11198TIP3 OH288216 6.189 5.484 12.231 0.6962 -0.0051 -0.1270 11198TIP3 H188217 6.147 5.424 12.169 -0.7523 0.4999 0.3274 11198TIP3 H288218 6.129 5.488 12.305 3.2407 -2.0789 2.2620 11199TIP3 OH288219 10.564 5.750 9.862 0.2754 0.2168 -0.5223 11199TIP3 H188220 10.599 5.785 9.944 0.2665 -0.6252 -0.1483 11199TIP3 H288221 10.512 5.821 9.826 0.5439 0.7072 0.0444 11200TIP3 OH288222 9.288 1.707 10.500 0.3009 0.2962 -0.6697 11200TIP3 H188223 9.330 1.639 10.447 2.2707 -1.0006 2.2789 11200TIP3 H288224 9.357 1.772 10.513 -0.1398 0.5784 0.2753 11201TIP3 OH288225 9.384 7.500 14.237 0.0766 0.0194 -0.1676 11201TIP3 H188226 9.448 7.438 14.202 0.4986 -0.3444 1.1571 11201TIP3 H288227 9.419 7.523 14.324 -1.3374 0.2102 0.3740 11202TIP3 OH288228 1.557 7.950 9.254 0.4685 -0.4794 0.5775 11202TIP3 H188229 1.518 7.885 9.195 0.6066 0.3341 -0.4414 11202TIP3 H288230 1.595 7.898 9.325 0.6173 -1.5221 -0.2399 11203TIP3 OH288231 11.592 10.663 7.927 -0.5389 0.2033 0.2222 11203TIP3 H188232 11.557 10.668 8.015 -0.4867 -2.1220 0.4318 11203TIP3 H288233 11.562 10.744 7.884 -1.6076 0.7800 1.9671 11204TIP3 OH288234 2.651 10.511 9.076 0.0952 -0.1181 -0.7692 11204TIP3 H188235 2.614 10.576 9.015 0.0812 0.9861 0.3695 11204TIP3 H288236 2.731 10.552 9.109 1.1012 -1.4986 -1.4309 11205TIP3 OH288237 11.524 9.069 13.934 -0.4502 -0.1275 0.0296 11205TIP3 H188238 11.503 9.133 13.866 -0.5627 1.2655 1.3210 11205TIP3 H288239 11.443 9.060 13.985 0.6529 1.9468 2.3773 11206TIP3 OH288240 10.767 6.254 14.298 0.1545 -0.5946 -0.7004 11206TIP3 H188241 10.858 6.270 14.272 -0.2577 0.4255 -1.6066 11206TIP3 H288242 10.725 6.339 14.289 -0.4380 -0.5764 1.7274 11207TIP3 OH288243 1.824 0.024 13.859 0.3404 0.3232 -0.0239 11207TIP3 H188244 1.872 -0.023 13.791 1.6240 2.0504 -0.3719 11207TIP3 H288245 1.734 0.027 13.827 0.3260 -1.3708 -0.2404 11208TIP3 OH288246 0.673 3.562 13.852 0.3943 0.8778 0.2319 11208TIP3 H188247 0.594 3.610 13.832 0.7923 1.6576 0.5001 11208TIP3 H288248 0.643 3.472 13.870 -0.2908 0.8841 -0.7934 11209TIP3 OH288249 9.791 0.810 8.506 0.6588 0.2175 0.4300 11209TIP3 H188250 9.836 0.851 8.580 -0.2008 -0.6713 1.4922 11209TIP3 H288251 9.781 0.880 8.442 1.8093 0.9075 0.9643 11210TIP3 OH288252 8.585 5.077 11.618 -0.2008 -0.1278 -0.2413 11210TIP3 H188253 8.599 5.065 11.712 -0.1311 -1.3193 -0.3810 11210TIP3 H288254 8.530 5.155 11.612 -2.3061 -1.3948 0.9815 11211TIP3 OH288255 4.826 4.769 12.129 0.1393 0.2349 0.0808 11211TIP3 H188256 4.861 4.696 12.078 0.9846 1.0550 -0.5457 11211TIP3 H288257 4.732 4.769 12.108 0.4097 0.3293 -1.2040 11212TIP3 OH288258 3.679 3.182 9.346 -0.0586 -0.1960 0.2188 11212TIP3 H188259 3.674 3.087 9.337 2.1866 -0.1641 -4.0805 11212TIP3 H288260 3.592 3.213 9.322 -0.5620 -1.1502 0.7862 11213TIP3 OH288261 8.494 1.175 12.271 -0.2408 0.0101 -0.1819 11213TIP3 H188262 8.434 1.104 12.294 0.9318 -0.9500 -0.0140 11213TIP3 H288263 8.574 1.131 12.245 0.1655 1.2581 -1.1136 11214TIP3 OH288264 1.301 3.618 12.685 0.5221 -0.0357 0.0863 11214TIP3 H188265 1.323 3.526 12.673 -1.1416 -0.5652 0.7306 11214TIP3 H288266 1.294 3.629 12.780 -0.9568 0.3025 -0.0383 11215TIP3 OH288267 8.300 6.560 11.139 -0.5981 -0.0973 -0.0798 11215TIP3 H188268 8.268 6.648 11.118 1.8363 1.5755 2.3850 11215TIP3 H288269 8.230 6.520 11.191 -1.9838 0.0677 -1.7339 11216TIP3 OH288270 9.928 8.711 13.049 -0.3619 -0.2596 -0.3770 11216TIP3 H188271 9.919 8.759 13.132 -0.9778 -1.5719 0.3526 11216TIP3 H288272 9.967 8.774 12.989 -0.4211 0.9044 0.7576 11217TIP3 OH288273 9.908 7.676 11.086 -0.5098 0.2240 0.0437 11217TIP3 H188274 9.961 7.752 11.062 0.0863 -0.2883 -0.2955 11217TIP3 H288275 9.968 7.602 11.078 -1.3763 -0.4120 -0.6726 11218TIP3 OH288276 7.910 2.111 11.598 0.5071 0.4182 -0.2667 11218TIP3 H188277 7.962 2.129 11.676 -0.3403 0.4057 0.3223 11218TIP3 H288278 7.912 2.194 11.549 1.6665 0.1960 -0.6299 11219TIP3 OH288279 5.041 1.426 8.324 -0.1195 0.0193 -1.0606 11219TIP3 H188280 5.120 1.378 8.348 0.2194 0.8252 -0.5287 11219TIP3 H288281 4.969 1.368 8.349 0.2732 -0.0415 -0.0133 11220TIP3 OH288282 1.526 3.553 8.488 0.1723 -0.2681 0.0234 11220TIP3 H188283 1.454 3.524 8.544 -0.1911 1.8359 0.7251 11220TIP3 H288284 1.575 3.615 8.542 2.1481 -1.1384 -0.6757 11221TIP3 OH288285 4.145 6.997 11.101 0.2197 0.1302 0.0762 11221TIP3 H188286 4.205 6.922 11.101 0.3869 0.2502 1.0467 11221TIP3 H288287 4.068 6.967 11.148 -0.0296 0.3248 -0.2063 11222TIP3 OH288288 10.613 1.076 11.066 0.9265 0.0526 -0.0834 11222TIP3 H188289 10.545 1.122 11.017 2.0180 -0.3331 -2.0953 11222TIP3 H288290 10.686 1.138 11.069 0.8811 0.0608 1.0938 11223TIP3 OH288291 5.292 4.844 13.969 0.2293 -0.0320 -0.1051 11223TIP3 H188292 5.240 4.920 13.996 0.5520 0.3781 -0.6178 11223TIP3 H288293 5.378 4.880 13.949 0.2785 -0.4743 -0.7175 11224TIP3 OH288294 5.579 0.175 13.500 -0.8601 0.3215 0.2399 11224TIP3 H188295 5.500 0.229 13.507 -0.3176 1.2354 -0.4165 11224TIP3 H288296 5.610 0.167 13.591 -1.5088 0.2501 0.4586 11225TIP3 OH288297 9.393 4.145 10.052 0.4923 0.4845 0.5849 11225TIP3 H188298 9.441 4.079 10.002 -0.1951 1.0003 -0.8218 11225TIP3 H288299 9.419 4.229 10.013 -1.2322 0.8034 0.0336 11226TIP3 OH288300 2.917 7.097 9.558 0.0029 -0.6707 0.1532 11226TIP3 H188301 3.011 7.112 9.569 0.4185 -1.1635 -2.0712 11226TIP3 H288302 2.894 7.144 9.478 -2.3504 1.8674 2.1409 11227TIP3 OH288303 10.168 3.979 12.264 0.5368 -0.3417 0.3700 11227TIP3 H188304 10.230 3.982 12.191 0.5920 0.5441 0.4513 11227TIP3 H288305 10.108 4.052 12.249 -0.0162 -0.7098 0.7201 11228TIP3 OH288306 4.909 0.788 10.692 0.0152 -0.1728 0.9191 11228TIP3 H188307 4.838 0.840 10.654 0.2083 -0.7851 -0.3510 11228TIP3 H288308 4.927 0.721 10.626 0.4780 -1.2058 2.0577 11229TIP3 OH288309 1.170 4.932 14.269 0.0923 0.7096 -0.8568 11229TIP3 H188310 1.254 4.888 14.261 0.7166 1.2645 1.6872 11229TIP3 H288311 1.162 4.952 14.363 -2.6995 1.0112 -1.0607 11230TIP3 OH288312 0.759 5.652 8.728 -0.0422 -0.3443 0.7155 11230TIP3 H188313 0.789 5.577 8.677 0.0772 0.5236 -0.5516 11230TIP3 H288314 0.706 5.615 8.798 -1.1278 -1.5314 -0.6840 11231TIP3 OH288315 2.984 7.551 9.278 -0.4735 0.4305 -0.1111 11231TIP3 H188316 3.056 7.542 9.215 0.8267 1.0654 1.2230 11231TIP3 H288317 2.921 7.608 9.233 -0.8287 -1.2137 -1.8293 11232TIP3 OH288318 11.474 1.757 12.193 0.1634 -0.1006 0.1279 11232TIP3 H188319 11.436 1.711 12.268 0.0681 1.7044 1.2448 11232TIP3 H288320 11.407 1.751 12.124 -0.4525 -0.3718 0.7415 11233TIP3 OH288321 2.404 4.510 18.238 -0.3905 -0.7040 0.1081 11233TIP3 H188322 2.388 4.529 18.331 -1.3575 -1.6124 0.1515 11233TIP3 H288323 2.455 4.584 18.207 -1.6133 0.5450 0.9241 11234TIP3 OH288324 2.895 6.679 11.783 0.2190 0.2694 -0.0440 11234TIP3 H188325 2.951 6.719 11.716 0.8817 0.6387 0.7135 11234TIP3 H288326 2.950 6.675 11.861 -0.6385 0.1239 0.5689 11235TIP3 OH288327 5.803 7.765 12.697 0.3929 0.4226 0.3090 11235TIP3 H188328 5.734 7.799 12.641 2.3500 2.0019 -1.3324 11235TIP3 H288329 5.795 7.815 12.779 -1.5303 -0.7970 0.9217 11236TIP3 OH288330 1.272 5.344 12.804 -0.2294 0.1171 -0.4160 11236TIP3 H188331 1.218 5.284 12.754 1.9591 -1.9697 -0.4931 11236TIP3 H288332 1.240 5.337 12.894 1.0675 -2.6901 -0.0740 11237TIP3 OH288333 2.553 0.824 11.674 -0.6403 -0.4066 -0.6019 11237TIP3 H188334 2.606 0.811 11.595 -0.0060 1.2120 -0.4909 11237TIP3 H288335 2.603 0.781 11.743 -1.4032 -2.1939 -1.1144 11238TIP3 OH288336 0.049 3.364 9.875 0.2754 -0.0745 0.3629 11238TIP3 H188337 -0.039 3.375 9.838 -0.1012 -0.8792 1.0086 11238TIP3 H288338 0.083 3.453 9.881 -0.9977 0.3761 1.3278 11239TIP3 OH288339 0.409 5.155 19.092 0.3740 -0.7698 -0.3470 11239TIP3 H188340 0.343 5.153 19.161 0.4270 0.3529 -0.2432 11239TIP3 H288341 0.360 5.141 19.011 -0.4497 2.5532 -0.5517 11240TIP3 OH288342 8.207 1.387 14.298 0.0801 -0.4804 0.1581 11240TIP3 H188343 8.160 1.463 14.265 1.6165 0.0034 -1.0026 11240TIP3 H288344 8.144 1.316 14.294 -0.8905 0.3881 -0.2720 11241TIP3 OH288345 0.107 10.666 11.230 0.3900 0.0881 -0.0725 11241TIP3 H188346 0.187 10.715 11.243 0.4036 0.3536 -1.0246 11241TIP3 H288347 0.099 10.658 11.134 -0.5970 -0.1243 0.0117 11242TIP3 OH288348 0.324 6.420 11.785 -0.2721 -0.0200 -0.1374 11242TIP3 H188349 0.293 6.498 11.830 0.8156 0.5541 -0.3382 11242TIP3 H288350 0.314 6.349 11.849 -0.0514 0.5280 0.5133 11243TIP3 OH288351 10.571 4.322 11.797 -0.5726 -0.1824 0.0135 11243TIP3 H188352 10.528 4.369 11.726 1.1477 -0.9143 -1.6285 11243TIP3 H288353 10.632 4.386 11.834 -0.7823 -0.0792 0.1782 11244TIP3 OH288354 3.162 9.575 8.770 0.5302 -0.8013 -0.2145 11244TIP3 H188355 3.126 9.608 8.852 0.3888 0.2751 -0.6937 11244TIP3 H288356 3.245 9.535 8.795 0.2319 -0.9691 0.5265 11245TIP3 OH288357 1.431 2.571 9.363 -0.0970 0.2320 0.6896 11245TIP3 H188358 1.426 2.591 9.269 1.4133 -1.0053 0.3100 11245TIP3 H288359 1.478 2.645 9.400 -1.0164 0.9061 0.5562 11246TIP3 OH288360 7.335 8.888 9.385 -0.3003 -0.1446 0.3103 11246TIP3 H188361 7.378 8.857 9.305 -1.7502 1.8329 -1.3503 11246TIP3 H288362 7.299 8.809 9.425 0.5185 -1.1989 -0.9573 11247TIP3 OH288363 5.953 9.773 11.857 0.1931 0.4376 -0.6269 11247TIP3 H188364 5.928 9.853 11.904 -1.2613 -0.4388 0.1878 11247TIP3 H288365 6.032 9.743 11.902 0.5093 1.1793 -0.6683 11248TIP3 OH288366 9.911 3.004 9.967 -0.2170 0.1142 0.1563 11248TIP3 H188367 9.933 3.047 10.050 0.2484 -2.1300 1.2760 11248TIP3 H288368 9.946 3.062 9.900 2.7455 0.2618 1.6568 11249TIP3 OH288369 5.215 0.895 2.563 -0.3245 0.3800 0.0461 11249TIP3 H188370 5.156 0.877 2.489 1.6751 1.4999 -1.9610 11249TIP3 H288371 5.227 0.990 2.561 -0.4978 0.4739 2.0940 11250TIP3 OH288372 1.974 11.396 8.649 0.1609 -0.4555 -0.3923 11250TIP3 H188373 1.901 11.405 8.711 -0.2192 -0.3712 -0.8470 11250TIP3 H288374 1.962 11.309 8.610 0.4882 -0.5715 -0.2331 11251TIP3 OH288375 3.895 4.413 13.300 0.5087 0.1331 0.0394 11251TIP3 H188376 3.913 4.350 13.230 2.0114 -0.2136 0.6960 11251TIP3 H288377 3.968 4.475 13.296 -0.0244 0.8147 0.5360 11252TIP3 OH288378 8.860 7.299 14.732 0.4441 0.2188 0.2076 11252TIP3 H188379 8.872 7.216 14.778 1.3726 0.8371 1.1449 11252TIP3 H288380 8.903 7.286 14.648 0.0634 -0.4340 0.1073 11253TIP3 OH288381 8.035 2.114 10.516 -0.1993 -0.0953 0.2389 11253TIP3 H188382 8.058 2.021 10.512 0.4453 0.0925 -0.9266 11253TIP3 H288383 7.981 2.122 10.595 0.9150 -1.1884 1.1506 11254TIP3 OH288384 0.364 10.152 11.085 0.3869 0.0485 -0.1128 11254TIP3 H188385 0.414 10.228 11.117 0.5379 -0.1542 0.1397 11254TIP3 H288386 0.285 10.189 11.046 0.4316 0.3298 0.0669 11255TIP3 OH288387 1.837 2.701 9.679 -0.4841 0.5485 0.1039 11255TIP3 H188388 1.826 2.640 9.606 -0.7390 -0.7945 1.2155 11255TIP3 H288389 1.751 2.702 9.722 -0.0875 0.6105 0.9093 11256TIP3 OH288390 1.172 2.954 10.689 0.6247 0.3894 0.1455 11256TIP3 H188391 1.166 2.867 10.649 1.1316 -0.0675 1.0234 11256TIP3 H288392 1.255 2.990 10.658 0.3838 0.5887 -0.2703 11257TIP3 OH288393 10.240 10.633 8.735 0.0469 0.2006 1.0406 11257TIP3 H188394 10.150 10.631 8.767 -0.2160 -2.0338 0.3653 11257TIP3 H288395 10.260 10.542 8.713 2.9137 0.3978 2.3006 11258TIP3 OH288396 7.219 0.323 12.327 0.3221 0.0297 -0.3377 11258TIP3 H188397 7.142 0.281 12.291 0.9339 -0.6480 -0.8826 11258TIP3 H288398 7.208 0.316 12.422 -0.6612 0.6558 -0.3987 11259TIP3 OH288399 6.599 0.620 9.970 -0.0447 -0.1045 0.5898 11259TIP3 H188400 6.603 0.688 9.903 -0.6244 -0.0774 0.5758 11259TIP3 H288401 6.507 0.619 9.998 0.2340 0.0302 1.5375 11260TIP3 OH288402 1.655 9.205 7.431 -0.8830 -0.1013 0.2726 11260TIP3 H188403 1.723 9.196 7.498 -2.1608 -0.1419 1.6232 11260TIP3 H288404 1.573 9.209 7.481 -1.8546 0.2087 -1.2891 11261TIP3 OH288405 7.237 10.416 7.783 0.3944 0.1162 -0.3327 11261TIP3 H188406 7.307 10.417 7.848 0.2307 0.3893 -0.1538 11261TIP3 H288407 7.282 10.418 7.699 0.6009 0.7246 -0.2155 11262TIP3 OH288408 4.760 7.316 11.099 -0.1967 -0.3533 0.4660 11262TIP3 H188409 4.762 7.410 11.115 0.0614 -0.2418 -0.1829 11262TIP3 H288410 4.764 7.276 11.186 1.7500 0.2197 0.6887 11263TIP3 OH288411 9.769 2.105 10.886 -0.3339 0.2633 0.0580 11263TIP3 H188412 9.860 2.131 10.899 0.1269 -0.6034 -1.1907 11263TIP3 H288413 9.768 2.012 10.908 -1.1833 0.5202 1.1566 11264TIP3 OH288414 7.290 0.871 10.846 0.5704 -0.0816 0.2025 11264TIP3 H188415 7.253 0.859 10.758 -1.0472 -0.2872 0.8747 11264TIP3 H288416 7.289 0.965 10.860 1.3997 0.0011 -0.2076 11265TIP3 OH288417 0.528 4.531 9.975 -0.1519 -0.7161 0.3797 11265TIP3 H188418 0.595 4.475 9.935 -0.0430 -0.5681 0.3527 11265TIP3 H288419 0.578 4.601 10.016 -0.4133 1.6652 -2.9978 11266TIP3 OH288420 1.275 8.513 10.988 -0.4644 0.1686 0.0022 11266TIP3 H188421 1.197 8.462 11.008 0.0173 -1.2294 -1.5090 11266TIP3 H288422 1.248 8.604 11.004 -1.7463 -0.4217 1.4593 11267TIP3 OH288423 11.414 4.476 13.171 -0.5889 0.4537 -0.2152 11267TIP3 H188424 11.433 4.452 13.080 -2.6593 0.2631 -0.6509 11267TIP3 H288425 11.432 4.396 13.221 0.0934 0.4133 -0.5127 11268TIP3 OH288426 3.304 4.765 8.812 -0.1421 -0.0201 0.0209 11268TIP3 H188427 3.313 4.827 8.885 1.4248 0.9941 -0.9817 11268TIP3 H288428 3.391 4.726 8.802 -0.5124 -0.6697 -0.8662 11269TIP3 OH288429 1.262 10.386 11.562 0.3297 -0.2348 0.3829 11269TIP3 H188430 1.175 10.404 11.526 -0.1580 0.3644 1.7907 11269TIP3 H288431 1.261 10.292 11.579 -0.2271 -0.1623 0.8014 11270TIP3 OH288432 1.801 6.680 8.842 -0.0703 0.4139 -0.2000 11270TIP3 H188433 1.813 6.728 8.924 -1.8360 -1.8192 1.5210 11270TIP3 H288434 1.801 6.747 8.774 -0.3804 2.5802 1.8107 11271TIP3 OH288435 8.231 3.539 14.803 0.1741 -0.1430 0.6879 11271TIP3 H188436 8.228 3.455 14.849 -1.0683 0.2459 1.3837 11271TIP3 H288437 8.274 3.598 14.866 1.2304 -0.2840 0.1209 11272TIP3 OH288438 6.871 5.722 8.608 -0.0211 0.1753 0.3889 11272TIP3 H188439 6.827 5.661 8.547 -0.5682 -0.3548 1.2904 11272TIP3 H288440 6.813 5.798 8.611 -0.4030 -0.1270 0.8422 11273TIP3 OH288441 3.271 6.602 11.150 -0.0463 0.0312 0.1941 11273TIP3 H188442 3.319 6.633 11.073 0.2701 0.2224 0.4658 11273TIP3 H288443 3.294 6.510 11.158 0.5313 0.1976 0.5079 11274TIP3 OH288444 7.570 10.402 12.433 0.0775 -0.2891 0.1290 11274TIP3 H188445 7.585 10.451 12.352 -2.3530 -1.0420 -0.8536 11274TIP3 H288446 7.476 10.408 12.448 0.0509 -2.5970 1.3196 11275TIP3 OH288447 11.127 6.204 11.814 0.5225 -0.3947 -0.1956 11275TIP3 H188448 11.127 6.154 11.732 -1.8568 0.6503 -0.9085 11275TIP3 H288449 11.076 6.150 11.875 -0.8477 0.4581 -0.5482 11276TIP3 OH288450 1.160 2.159 10.011 0.1533 0.1478 -0.3210 11276TIP3 H188451 1.229 2.103 9.973 1.1201 0.2991 1.1528 11276TIP3 H288452 1.194 2.248 10.002 1.2107 0.1047 2.3096 11277TIP3 OH288453 2.135 0.634 11.756 -0.0624 -0.0669 0.6509 11277TIP3 H188454 2.122 0.546 11.719 1.0906 -0.6225 1.4822 11277TIP3 H288455 2.046 0.667 11.770 -0.5314 -0.2884 -1.4657 11278TIP3 OH288456 6.347 2.344 11.236 -0.1119 -0.0511 -0.0530 11278TIP3 H188457 6.405 2.338 11.312 -0.6704 -1.7019 0.2829 11278TIP3 H288458 6.335 2.438 11.223 1.6365 0.3036 0.6154 11279TIP3 OH288459 7.990 2.280 14.160 -0.6250 0.0925 -0.5996 11279TIP3 H188460 7.903 2.319 14.172 -0.4384 1.2076 -2.5041 11279TIP3 H288461 8.024 2.321 14.081 2.0287 0.3539 0.5655 11280TIP3 OH288462 6.504 8.510 13.680 0.4601 0.4145 0.2283 11280TIP3 H188463 6.449 8.521 13.602 -0.4883 -1.7051 0.5352 11280TIP3 H288464 6.591 8.492 13.644 -0.5113 -3.7118 -0.6319 11281TIP3 OH288465 10.174 9.429 13.821 -0.2103 -0.3812 0.1827 11281TIP3 H188466 10.260 9.471 13.817 -0.8963 1.0141 -0.6768 11281TIP3 H288467 10.144 9.429 13.730 -1.2560 -0.5303 0.5249 11282TIP3 OH288468 9.993 9.774 14.460 0.3053 -0.4369 -0.5859 11282TIP3 H188469 10.040 9.723 14.394 1.1690 0.9523 -1.0977 11282TIP3 H288470 9.901 9.766 14.435 0.5923 -0.2036 -1.7862 11283TIP3 OH288471 1.987 2.031 7.843 0.4028 0.4469 0.9899 11283TIP3 H188472 1.917 2.081 7.885 0.0887 -1.0684 2.3569 11283TIP3 H288473 2.024 2.092 7.779 -0.5325 2.1124 1.9514 11284TIP3 OH288474 3.890 6.113 11.264 -0.2196 0.0271 -0.2857 11284TIP3 H188475 3.814 6.171 11.261 -0.1315 0.0927 -1.7870 11284TIP3 H288476 3.861 6.033 11.220 0.9404 0.5309 -2.0620 11285TIP3 OH288477 5.725 3.157 8.592 0.2244 0.2495 0.2586 11285TIP3 H188478 5.787 3.180 8.661 -0.4748 0.5760 0.7950 11285TIP3 H288479 5.649 3.213 8.609 0.4937 1.2039 -1.4880 11286TIP3 OH288480 7.989 0.857 13.905 -0.2887 0.4823 0.3564 11286TIP3 H188481 8.060 0.807 13.945 0.3544 -0.9806 -2.3590 11286TIP3 H288482 7.910 0.805 13.921 -0.2579 0.5638 0.7841 11287TIP3 OH288483 10.263 4.181 13.823 -0.5934 -0.4004 -0.0266 11287TIP3 H188484 10.254 4.135 13.739 -2.0499 -1.3504 0.5846 11287TIP3 H288485 10.173 4.207 13.844 -0.0620 0.9199 0.6575 11288TIP3 OH288486 10.951 6.613 10.496 0.2362 -0.1087 -0.3644 11288TIP3 H188487 10.890 6.674 10.536 1.2007 0.6868 -0.0780 11288TIP3 H288488 10.981 6.557 10.568 -0.8613 -1.1387 -0.6756 11289TIP3 OH288489 2.044 2.199 7.645 0.0543 -0.0013 -0.0257 11289TIP3 H188490 2.098 2.140 7.592 -1.8238 -1.2511 -0.6590 11289TIP3 H288491 1.989 2.245 7.582 -1.0644 -0.3073 0.6883 11290TIP3 OH288492 7.311 2.145 10.208 0.0080 -0.6798 0.4096 11290TIP3 H188493 7.325 2.050 10.207 2.8948 -0.3619 -1.3117 11290TIP3 H288494 7.312 2.171 10.116 1.0243 1.1725 0.8745 11291TIP3 OH288495 10.332 5.987 14.036 -0.7961 0.3699 0.3608 11291TIP3 H188496 10.404 6.042 14.006 0.0018 -0.4961 0.6376 11291TIP3 H288497 10.297 6.033 14.112 1.0612 -0.3772 1.7320 11292TIP3 OH288498 3.094 5.606 9.391 -0.6383 -0.3150 0.4023 11292TIP3 H188499 2.998 5.608 9.391 -0.6490 -0.4078 -0.4890 11292TIP3 H288500 3.115 5.521 9.428 -0.9551 -1.0613 -1.0406 11293TIP3 OH288501 2.990 9.716 12.533 0.4415 -0.8819 0.5387 11293TIP3 H188502 2.936 9.643 12.565 1.4153 -1.1200 1.7123 11293TIP3 H288503 2.959 9.792 12.582 -2.0480 0.0410 -2.1996 11294TIP3 OH288504 3.987 9.456 14.095 0.5559 0.3628 -0.1793 11294TIP3 H188505 3.898 9.428 14.077 0.1553 1.7851 -0.5163 11294TIP3 H288506 4.001 9.433 14.187 -0.8792 1.8911 0.4683 11295TIP3 OH288507 2.238 2.750 10.348 0.3739 -0.1634 0.4339 11295TIP3 H188508 2.289 2.710 10.419 -0.1666 1.3648 1.7372 11295TIP3 H288509 2.148 2.724 10.366 0.0774 1.2002 1.0308 11296TIP3 OH288510 10.588 11.154 14.853 0.0238 -0.0588 -0.8796 11296TIP3 H188511 10.624 11.196 14.774 -0.7191 1.9651 -0.1893 11296TIP3 H288512 10.632 11.197 14.926 -0.7904 -0.4709 -0.1239 11297TIP3 OH288513 3.857 3.344 8.081 -0.1757 -0.0578 0.2040 11297TIP3 H188514 3.792 3.274 8.078 0.3655 -0.6415 1.3884 11297TIP3 H288515 3.939 3.302 8.056 0.0245 0.3055 0.2409 11298TIP3 OH288516 4.303 10.021 10.540 -0.2912 -0.1518 0.1641 11298TIP3 H188517 4.352 10.098 10.569 -1.0361 0.2177 0.4697 11298TIP3 H288518 4.340 10.000 10.454 0.9561 -0.3813 0.7347 11299TIP3 OH288519 3.651 2.226 13.236 0.2239 -0.0594 -0.0996 11299TIP3 H188520 3.644 2.253 13.328 -1.5324 0.6316 -0.3893 11299TIP3 H288521 3.655 2.130 13.239 -1.2925 -0.1396 0.6861 11300TIP3 OH288522 1.381 1.704 14.515 0.5789 0.1676 0.6505 11300TIP3 H188523 1.356 1.796 14.508 0.7684 0.2651 1.2024 11300TIP3 H288524 1.314 1.657 14.465 1.4041 0.7349 -1.0858 11301TIP3 OH288525 2.960 3.860 11.890 -0.1030 0.3113 0.3881 11301TIP3 H188526 3.001 3.900 11.967 0.4353 -1.9169 1.3517 11301TIP3 H288527 3.031 3.816 11.844 -0.4837 1.2989 -1.2305 11302TIP3 OH288528 2.973 4.418 11.333 -0.6282 0.7839 -0.0939 11302TIP3 H188529 2.992 4.348 11.395 -2.9153 0.8091 0.7232 11302TIP3 H288530 2.934 4.374 11.258 -0.1012 1.0052 -0.5123 11303TIP3 OH288531 5.973 10.122 8.486 0.0132 -0.0638 -0.0586 11303TIP3 H188532 5.896 10.166 8.450 0.0073 1.0710 1.2176 11303TIP3 H288533 6.012 10.075 8.413 -0.9591 0.7115 -1.0960 11304TIP3 OH288534 3.854 9.487 13.649 0.0102 -0.1742 0.0119 11304TIP3 H188535 3.947 9.468 13.636 0.8536 1.0493 3.2064 11304TIP3 H288536 3.850 9.527 13.736 -3.3411 1.2233 -0.6373 11305TIP3 OH288537 7.105 3.374 9.207 -0.1233 0.1615 -0.8311 11305TIP3 H188538 7.179 3.348 9.262 -0.9683 0.8742 0.7239 11305TIP3 H288539 7.118 3.328 9.125 0.5442 -1.9840 0.4046 11306TIP3 OH288540 1.299 3.335 7.469 -0.1515 -0.0663 0.1237 11306TIP3 H188541 1.226 3.375 7.422 0.2903 1.3089 0.5649 11306TIP3 H288542 1.258 3.290 7.543 -0.5763 0.4278 0.1937 11307TIP3 OH288543 4.019 4.202 10.173 -0.1664 0.1792 0.3786 11307TIP3 H188544 3.936 4.236 10.141 0.5355 0.9213 -0.7337 11307TIP3 H288545 4.025 4.114 10.137 -0.8292 -0.1747 1.1282 11308TIP3 OH288546 0.030 7.325 12.119 -0.0750 0.1182 -0.3866 11308TIP3 H188547 0.027 7.261 12.048 -1.6151 1.0622 -1.2316 11308TIP3 H288548 -0.030 7.290 12.185 -1.6701 1.0919 -1.2615 11309TIP3 OH288549 7.684 5.200 13.064 0.4369 0.2963 -0.4978 11309TIP3 H188550 7.637 5.127 13.104 1.8453 -0.0436 0.6362 11309TIP3 H288551 7.683 5.181 12.970 -2.4218 0.7812 -0.6538 11310TIP3 OH288552 2.383 2.918 11.024 -1.0247 -0.6421 -0.1850 11310TIP3 H188553 2.373 2.925 10.929 -0.1150 -2.5978 -0.4794 11310TIP3 H288554 2.306 2.963 11.059 -0.7026 1.2773 -1.7841 11311TIP3 OH288555 6.778 7.581 10.966 0.0293 1.1648 0.2808 11311TIP3 H188556 6.697 7.625 10.994 -1.4671 -0.7031 -0.9421 11311TIP3 H288557 6.808 7.535 11.045 -0.8392 0.7846 0.3983 11312TIP3 OH288558 1.127 5.937 8.515 -0.6930 -0.3793 0.5421 11312TIP3 H188559 1.057 5.934 8.581 -1.0729 2.3043 0.3964 11312TIP3 H288560 1.208 5.934 8.565 -0.9769 1.5579 1.1868 11313TIP3 OH288561 6.169 8.712 11.384 0.2563 0.7945 -0.5156 11313TIP3 H188562 6.242 8.650 11.377 -2.2158 -2.4846 0.5614 11313TIP3 H288563 6.115 8.695 11.307 -0.8112 1.1207 0.1436 11314TIP3 OH288564 1.072 1.886 9.056 -0.2665 0.4783 0.0318 11314TIP3 H188565 1.146 1.931 9.096 1.0337 0.8725 -2.5613 11314TIP3 H288566 1.059 1.808 9.110 0.9060 1.2777 1.5306 11315TIP3 OH288567 6.560 4.072 12.707 0.3780 -0.0890 0.1549 11315TIP3 H188568 6.499 4.124 12.654 0.8800 -0.4500 -0.8077 11315TIP3 H288569 6.513 3.991 12.725 0.8686 -0.7261 -1.3241 11316TIP3 OH288570 8.536 8.377 12.343 0.6227 -0.0820 -0.0851 11316TIP3 H188571 8.545 8.283 12.328 -1.1677 -0.4365 0.7957 11316TIP3 H288572 8.464 8.384 12.405 -1.0509 1.9891 -2.0660 11317TIP3 OH288573 10.770 1.890 11.175 -0.0443 -0.6381 0.0929 11317TIP3 H188574 10.777 1.873 11.269 -1.8013 0.3986 0.4395 11317TIP3 H288575 10.741 1.980 11.169 0.6545 -0.4910 -1.4870 11318TIP3 OH288576 11.488 4.623 8.867 -0.0722 -0.5709 0.6243 11318TIP3 H188577 11.435 4.555 8.909 -0.4808 0.4648 1.8425 11318TIP3 H288578 11.555 4.645 8.932 -0.4763 0.7820 0.6125 11319TIP3 OH288579 5.487 4.492 11.168 -0.1743 -0.3222 -0.0070 11319TIP3 H188580 5.394 4.481 11.185 -0.0890 -0.5949 0.3017 11319TIP3 H288581 5.522 4.403 11.169 0.2121 -0.1719 0.5993 11320TIP3 OH288582 2.698 7.013 14.449 1.0194 -0.2794 -0.7495 11320TIP3 H188583 2.624 7.060 14.410 -0.1726 -1.4889 -0.0531 11320TIP3 H288584 2.748 7.080 14.495 -0.7613 0.3266 0.4298 11321TIP3 OH288585 10.565 3.202 11.888 0.2919 0.2045 -0.1574 11321TIP3 H188586 10.483 3.196 11.936 -0.3567 1.2908 -1.0907 11321TIP3 H288587 10.580 3.296 11.877 1.3596 0.0114 -0.5062 11322TIP3 OH288588 7.968 6.569 12.023 0.4723 0.3859 -0.5444 11322TIP3 H188589 8.028 6.532 11.959 0.3726 -1.2966 0.2682 11322TIP3 H288590 7.929 6.645 11.979 1.8258 0.4334 -1.7321 11323TIP3 OH288591 8.759 1.290 11.760 -0.2343 -0.6159 -0.3315 11323TIP3 H188592 8.720 1.276 11.674 -0.2436 -2.3471 -0.0796 11323TIP3 H288593 8.840 1.239 11.760 0.6118 0.6476 0.1552 11324TIP3 OH288594 10.805 6.721 8.800 -0.0946 0.1032 0.3383 11324TIP3 H188595 10.818 6.816 8.800 1.6415 -0.0848 1.6542 11324TIP3 H288596 10.885 6.686 8.839 -0.6213 -1.9285 -0.2882 11325TIP3 OH288597 11.376 0.218 13.962 -0.2051 0.3521 0.1340 11325TIP3 H188598 11.319 0.152 14.002 0.5932 0.0166 0.7490 11325TIP3 H288599 11.333 0.240 13.880 -0.9314 -0.3087 0.3234 11326TIP3 OH288600 10.345 4.651 10.653 -0.6315 0.0530 0.0037 11326TIP3 H188601 10.426 4.684 10.615 0.2734 -0.7892 1.1277 11326TIP3 H288602 10.282 4.722 10.642 0.3702 0.8753 -0.5211 11327TIP3 OH288603 10.184 5.000 13.580 -0.0664 0.0970 -0.6884 11327TIP3 H188604 10.144 5.032 13.500 1.1572 -1.0739 -1.8222 11327TIP3 H288605 10.276 5.026 13.573 -0.2686 1.4640 1.1601 11328TIP3 OH288606 3.291 5.250 10.056 -0.1413 0.3303 0.0411 11328TIP3 H188607 3.371 5.210 10.090 -0.3201 -0.5462 -0.5438 11328TIP3 H288608 3.254 5.184 9.998 -1.4830 0.5835 0.5817 11329TIP3 OH288609 6.058 10.176 9.966 0.1288 -0.0425 -1.0116 11329TIP3 H188610 6.035 10.199 10.056 1.2454 0.0402 -0.7395 11329TIP3 H288611 6.073 10.259 9.922 -4.1412 0.2340 -2.3918 11330TIP3 OH288612 2.076 7.599 10.645 -0.6226 -0.1192 0.3044 11330TIP3 H188613 2.085 7.610 10.551 -1.0662 -2.1569 -0.0257 11330TIP3 H288614 2.127 7.520 10.665 -0.4529 0.3329 1.7880 11331TIP3 OH288615 3.796 5.359 12.997 0.1285 -0.1365 -0.0695 11331TIP3 H188616 3.843 5.443 12.994 -0.8931 0.6211 2.4173 11331TIP3 H288617 3.843 5.308 13.062 0.5815 -1.4365 -1.3794 11332TIP3 OH288618 2.932 5.642 15.072 -0.1280 0.1417 0.5140 11332TIP3 H188619 2.884 5.720 15.046 -0.7505 -0.7978 -1.3544 11332TIP3 H288620 2.869 5.591 15.123 -0.0800 0.3459 0.7788 11333TIP3 OH288621 2.929 9.258 8.523 -0.6095 0.4735 -0.2574 11333TIP3 H188622 2.975 9.341 8.530 -1.4504 0.9287 -0.0019 11333TIP3 H288623 2.837 9.280 8.537 -0.8422 -0.4997 -0.1708 11334TIP3 OH288624 2.272 2.455 10.061 -0.2380 -0.1080 -0.2202 11334TIP3 H188625 2.233 2.455 9.973 -2.1144 0.0806 0.5703 11334TIP3 H288626 2.310 2.542 10.070 -0.1012 -0.1013 -0.8089 11335TIP3 OH288627 5.464 10.814 8.922 -0.1380 0.1050 0.1789 11335TIP3 H188628 5.546 10.838 8.880 -0.7197 1.1832 -0.3702 11335TIP3 H288629 5.465 10.718 8.923 1.6594 0.0867 1.2686 11336TIP3 OH288630 9.056 5.022 9.471 0.4689 0.2887 0.1145 11336TIP3 H188631 9.124 5.026 9.404 -1.1486 2.4935 -1.5426 11336TIP3 H288632 9.031 5.114 9.485 -2.1191 -0.4088 0.6633 11337TIP3 OH288633 2.540 2.897 7.617 -0.1988 0.4418 -0.3846 11337TIP3 H188634 2.464 2.901 7.559 0.5011 0.6423 -1.3028 11337TIP3 H288635 2.613 2.931 7.565 0.4233 0.7753 0.6606 11338TIP3 OH288636 6.930 0.909 9.779 -0.1588 -0.2257 0.4193 11338TIP3 H188637 6.864 0.905 9.709 -0.5833 -0.5152 0.8312 11338TIP3 H288638 6.909 0.835 9.836 0.2958 -0.0977 0.7575 11339TIP3 OH288639 1.950 5.194 13.407 0.3270 -0.4940 0.1104 11339TIP3 H188640 1.918 5.241 13.484 0.9813 -0.2735 0.2538 11339TIP3 H288641 2.010 5.128 13.441 0.9148 -0.1469 -0.2260 11340TIP3 OH288642 6.645 6.285 13.383 -0.1124 0.6540 -0.1146 11340TIP3 H188643 6.556 6.294 13.350 0.0015 1.1512 -0.2938 11340TIP3 H288644 6.692 6.360 13.347 0.5805 -0.0356 -0.6653 11341TIP3 OH288645 9.569 8.888 13.787 0.4334 0.1683 0.1475 11341TIP3 H188646 9.489 8.937 13.803 -0.7320 -0.6630 -2.5726 11341TIP3 H288647 9.612 8.935 13.715 2.3550 0.4902 1.4273 11342TIP3 OH288648 6.694 8.292 9.655 0.1359 0.2564 -0.0253 11342TIP3 H188649 6.670 8.257 9.741 0.5603 0.5553 0.2175 11342TIP3 H288650 6.660 8.227 9.593 0.9185 -0.6141 0.4232 11343TIP3 OH288651 9.058 7.425 13.340 -0.0438 -0.1476 -0.1678 11343TIP3 H188652 9.140 7.412 13.386 0.0779 0.4693 -0.2052 11343TIP3 H288653 8.991 7.391 13.400 0.2190 -0.4916 -0.0670 11344TIP3 OH288654 9.309 4.869 7.779 0.1289 0.3345 0.2159 11344TIP3 H188655 9.352 4.917 7.707 1.5698 -1.5332 -0.2522 11344TIP3 H288656 9.341 4.911 7.858 -1.1381 2.1456 -0.1595 11345TIP3 OH288657 1.866 9.419 11.679 0.1607 0.1634 -0.2593 11345TIP3 H188658 1.831 9.476 11.747 0.6534 1.0232 -0.7036 11345TIP3 H288659 1.895 9.479 11.610 -1.0208 -0.7158 -1.5833 11346TIP3 OH288660 2.937 8.635 8.809 0.3792 0.4660 0.1277 11346TIP3 H188661 2.887 8.713 8.836 -0.1611 0.0821 0.2545 11346TIP3 H288662 2.929 8.575 8.883 2.1581 0.9063 0.7128 11347TIP3 OH288663 0.467 5.832 12.931 0.5580 0.0229 0.0700 11347TIP3 H188664 0.458 5.737 12.935 0.2009 0.0650 0.3361 11347TIP3 H288665 0.503 5.849 12.844 -1.7765 -0.1843 -1.0171 11348TIP3 OH288666 8.471 0.113 9.605 0.0656 -0.2686 0.0499 11348TIP3 H188667 8.388 0.157 9.619 -0.4847 -2.1249 4.2909 11348TIP3 H288668 8.537 0.181 9.620 -0.7248 0.4734 0.2136 11349TIP3 OH288669 10.439 4.047 8.551 0.1001 -0.3382 -0.2396 11349TIP3 H188670 10.496 3.979 8.514 0.6047 0.0155 -0.1202 11349TIP3 H288671 10.471 4.060 8.640 -0.1741 -0.1355 -0.1680 11350TIP3 OH288672 5.136 6.343 10.736 0.3442 -0.2028 -0.3754 11350TIP3 H188673 5.137 6.248 10.726 0.6071 -0.0578 -2.1570 11350TIP3 H288674 5.214 6.362 10.789 -1.6244 -1.1712 3.1838 11351TIP3 OH288675 6.204 2.528 9.331 -0.1632 0.3806 -0.8147 11351TIP3 H188676 6.229 2.482 9.251 -0.9353 -0.9419 -0.3179 11351TIP3 H288677 6.165 2.461 9.386 -2.3482 1.8322 -0.4986 11352TIP3 OH288678 10.813 2.366 13.685 -0.0299 0.1727 0.5073 11352TIP3 H188679 10.833 2.273 13.684 0.5858 0.3009 0.1026 11352TIP3 H288680 10.892 2.408 13.717 -0.5924 0.5043 1.5047 11353TIP3 OH288681 1.567 4.912 12.998 0.1061 0.6684 -0.2521 11353TIP3 H188682 1.495 4.940 12.941 -0.1859 2.5662 0.9913 11353TIP3 H288683 1.643 4.908 12.940 -0.7374 -0.2958 -1.3496 11354TIP3 OH288684 1.012 3.294 10.691 -0.2199 0.1581 -0.2085 11354TIP3 H188685 0.931 3.317 10.737 -1.3966 -0.9177 -1.6500 11354TIP3 H288686 1.048 3.220 10.742 -0.9590 -0.3486 -0.4017 11355TIP3 OH288687 4.158 4.808 8.630 0.1239 0.0530 0.1196 11355TIP3 H188688 4.119 4.883 8.674 0.6452 -0.4699 1.4957 11355TIP3 H288689 4.252 4.825 8.631 0.3267 -1.0660 1.3130 11356TIP3 OH288690 8.665 5.262 10.904 0.0521 -0.1672 0.2368 11356TIP3 H188691 8.650 5.275 10.998 2.5791 -1.3070 0.9069 11356TIP3 H288692 8.653 5.349 10.866 -2.6569 0.0176 1.2812 11357TIP3 OH288693 3.296 5.596 9.185 -0.0107 1.0189 0.4497 11357TIP3 H188694 3.264 5.564 9.101 1.0991 0.4440 0.2195 11357TIP3 H288695 3.217 5.612 9.236 -0.6757 0.0747 -0.2338 11358TIP3 OH288696 5.220 4.454 12.579 0.2326 0.4758 -0.0424 11358TIP3 H188697 5.130 4.425 12.596 0.3188 1.0320 1.4483 11358TIP3 H288698 5.269 4.373 12.566 -0.3838 0.1504 -0.4232 11359TIP3 OH288699 5.241 1.733 9.494 0.2987 0.1597 -0.6264 11359TIP3 H188700 5.280 1.660 9.542 0.2013 0.1416 -0.5746 11359TIP3 H288701 5.207 1.792 9.562 -1.3528 -0.6769 -0.6747 11360TIP3 OH288702 6.403 3.720 8.193 0.0209 -0.0208 -0.1870 11360TIP3 H188703 6.494 3.719 8.222 0.8216 0.6920 -2.5095 11360TIP3 H288704 6.364 3.795 8.238 0.1038 -1.1790 1.9676 11361TIP3 OH288705 1.946 8.306 8.414 0.2433 0.1706 -0.1751 11361TIP3 H188706 1.895 8.230 8.386 0.9122 -0.8975 1.3354 11361TIP3 H288707 1.882 8.368 8.448 -0.2145 -0.2386 -0.2910 11362TIP3 OH288708 2.022 4.932 12.112 -0.6187 0.5757 -0.2347 11362TIP3 H188709 2.068 4.946 12.030 -1.7113 0.4035 -0.9021 11362TIP3 H288710 2.049 4.845 12.141 0.0346 0.7774 -0.2148 11363TIP3 OH288711 2.753 5.897 13.603 0.2773 0.0772 0.2228 11363TIP3 H188712 2.658 5.907 13.597 0.0987 -0.7998 1.3365 11363TIP3 H288713 2.787 5.948 13.529 -1.0234 0.8339 0.1185 11364TIP3 OH288714 4.598 3.121 10.408 -0.1224 -0.7639 -0.1083 11364TIP3 H188715 4.617 3.197 10.353 -0.5908 0.1220 0.9041 11364TIP3 H288716 4.682 3.077 10.419 0.0820 -0.6152 -1.0118 11365TIP3 OH288717 1.123 3.720 11.928 -0.2163 -0.3625 -0.1842 11365TIP3 H188718 1.118 3.703 12.022 0.0372 -0.7164 -0.2311 11365TIP3 H288719 1.164 3.641 11.892 0.7430 0.2456 -0.4445 11366TIP3 OH288720 2.460 8.143 14.688 -0.6107 -0.1236 -0.7227 11366TIP3 H188721 2.478 8.237 14.689 -1.6646 0.0911 0.2146 11366TIP3 H288722 2.375 8.135 14.644 -0.9372 -0.5538 -0.0215 11367TIP3 OH288723 11.457 9.730 10.235 0.4364 0.4161 0.7093 11367TIP3 H188724 11.486 9.690 10.317 0.3350 -0.4201 0.3536 11367TIP3 H288725 11.432 9.655 10.180 0.4686 0.9659 -0.0672 11368TIP3 OH288726 4.963 10.497 8.957 0.4990 -0.5059 0.1362 11368TIP3 H188727 4.984 10.426 9.018 1.3316 -0.8427 -0.5329 11368TIP3 H288728 5.045 10.515 8.911 0.1263 0.4272 -0.1892 11369TIP3 OH288729 8.634 2.792 9.098 0.1165 0.5219 -0.0117 11369TIP3 H188730 8.724 2.765 9.079 0.1711 0.8335 -0.2014 11369TIP3 H288731 8.580 2.718 9.070 0.3796 -0.1349 1.1162 11370TIP3 OH288732 4.235 3.218 14.293 -0.0841 -0.3887 -0.1767 11370TIP3 H188733 4.249 3.260 14.378 0.6420 -2.2914 0.6877 11370TIP3 H288734 4.309 3.247 14.240 0.1065 -0.1404 0.2172 11371TIP3 OH288735 9.870 10.937 14.174 0.3674 -0.1150 -0.0197 11371TIP3 H188736 9.787 10.937 14.221 -0.5270 0.0817 -1.5257 11371TIP3 H288737 9.929 10.886 14.229 -0.7859 -0.3715 1.0169 11372TIP3 OH288738 3.413 1.373 11.845 -0.3420 -0.4203 0.3693 11372TIP3 H188739 3.331 1.330 11.868 -0.9679 0.0635 -0.8780 11372TIP3 H288740 3.452 1.396 11.929 -0.7271 -2.0232 1.0198 11373TIP3 OH288741 1.307 9.452 12.188 0.0731 0.5431 -0.4161 11373TIP3 H188742 1.347 9.372 12.155 -0.5858 0.4668 -1.0625 11373TIP3 H288743 1.301 9.440 12.283 -2.8721 -1.5344 -0.7322 11374TIP3 OH288744 5.033 2.203 12.806 0.0987 -0.6713 -0.6582 11374TIP3 H188745 4.969 2.275 12.809 -0.9938 -1.5073 -2.1491 11374TIP3 H288746 5.019 2.154 12.887 -0.5061 -0.3057 -0.5375 11375TIP3 OH288747 5.911 6.589 8.884 -0.2570 0.5645 -0.0487 11375TIP3 H188748 5.879 6.605 8.972 -0.7346 0.6370 -0.2308 11375TIP3 H288749 5.833 6.595 8.829 -0.1114 -0.3477 -0.3669 11376TIP3 OH288750 0.848 7.676 8.005 -0.0951 -0.4614 -0.3802 11376TIP3 H188751 0.878 7.585 8.009 -1.1811 -0.8235 -0.1269 11376TIP3 H288752 0.916 7.725 8.050 0.4918 -1.1461 -0.4878 11377TIP3 OH288753 0.821 2.864 11.808 0.6077 -0.1428 1.0024 11377TIP3 H188754 0.733 2.827 11.817 0.6001 -0.3667 0.0776 11377TIP3 H288755 0.856 2.825 11.728 0.8455 1.3341 0.3449 11378TIP3 OH288756 4.650 6.122 8.784 0.1683 0.0310 -0.2785 11378TIP3 H188757 4.559 6.149 8.789 0.4056 0.7248 0.4361 11378TIP3 H288758 4.696 6.178 8.846 1.1143 -0.1929 -0.7509 11379TIP3 OH288759 1.386 3.414 10.965 0.2712 0.0572 0.3967 11379TIP3 H188760 1.459 3.476 10.960 -1.4057 2.0526 -1.0493 11379TIP3 H288761 1.398 3.357 10.889 -0.1883 1.0646 -0.4649 11380TIP3 OH288762 4.278 1.340 8.535 0.3506 -0.4551 0.5880 11380TIP3 H188763 4.320 1.425 8.522 0.3085 -0.3321 1.2530 11380TIP3 H288764 4.187 1.361 8.556 0.3068 -0.6739 0.6226 11381TIP3 OH288765 4.796 3.685 15.309 -0.4869 -0.0150 -0.5720 11381TIP3 H188766 4.888 3.702 15.332 -0.9453 -0.5423 2.0108 11381TIP3 H288767 4.791 3.590 15.301 -0.8961 -0.0306 -0.1578 11382TIP3 OH288768 8.973 7.242 14.487 -0.0545 -0.0665 -0.1432 11382TIP3 H188769 8.980 7.329 14.449 2.5534 -0.3844 -0.5172 11382TIP3 H288770 8.946 7.186 14.414 -0.2888 0.1641 -0.2374 11383TIP3 OH288771 2.465 2.893 14.937 -0.0581 -0.0283 -0.0052 11383TIP3 H188772 2.472 2.819 14.877 -1.9917 0.2251 -0.6302 11383TIP3 H288773 2.474 2.853 15.024 0.2383 -0.8022 -0.3793 11384TIP3 OH288774 1.804 1.384 10.302 0.0159 0.1268 -0.0139 11384TIP3 H188775 1.766 1.472 10.312 -0.0489 0.0817 0.1373 11384TIP3 H288776 1.820 1.355 10.392 1.6744 0.6906 -0.1059 11385TIP3 OH288777 4.155 5.353 14.753 -0.5207 -0.2435 0.0062 11385TIP3 H188778 4.208 5.284 14.791 0.7832 -0.0973 -1.4505 11385TIP3 H288779 4.213 5.396 14.690 -2.7157 -0.8839 -2.6236 11386TIP3 OH288780 0.161 3.876 7.309 -0.2288 0.3291 0.1933 11386TIP3 H188781 0.134 3.967 7.293 0.3183 0.4875 0.1405 11386TIP3 H288782 0.251 3.883 7.341 -0.3226 -0.1730 0.5874 11387TIP3 OH288783 5.304 6.261 9.480 -0.8127 0.4976 0.3748 11387TIP3 H188784 5.237 6.284 9.544 -1.8648 0.0021 -0.4966 11387TIP3 H288785 5.303 6.333 9.417 -0.3078 0.6277 0.5088 11388TIP3 OH288786 0.790 6.443 14.959 -0.5263 0.2708 -0.1168 11388TIP3 H188787 0.799 6.529 14.999 -1.2696 0.4742 -0.3640 11388TIP3 H288788 0.822 6.382 15.025 1.4565 0.8096 -0.4933 11389TIP3 OH288789 9.002 8.921 8.981 -0.5692 -0.6146 0.5279 11389TIP3 H188790 8.994 8.860 8.907 0.1332 -1.8185 1.4016 11389TIP3 H288791 9.044 8.998 8.944 1.6691 -1.9789 0.0316 11390TIP3 OH288792 7.459 2.330 12.541 0.0198 -0.1191 0.2750 11390TIP3 H188793 7.388 2.272 12.517 0.3926 -0.3045 -0.3916 11390TIP3 H288794 7.470 2.316 12.635 0.1236 -1.1462 0.1184 11391TIP3 OH288795 3.575 2.441 13.066 -0.1260 -0.0539 0.3432 11391TIP3 H188796 3.481 2.425 13.060 0.1605 -1.3783 -1.7296 11391TIP3 H288797 3.608 2.369 13.120 -0.0921 -0.7274 -0.5523 11392TIP3 OH288798 3.375 10.494 11.260 -0.0924 -0.6426 0.5916 11392TIP3 H188799 3.470 10.494 11.252 -0.1506 -0.6570 -0.1743 11392TIP3 H288800 3.352 10.402 11.275 -0.0115 -0.6859 0.4463 11393TIP3 OH288801 11.483 2.363 13.017 -0.4666 -0.0037 0.4121 11393TIP3 H188802 11.396 2.350 13.054 -1.9521 -1.4707 -3.1504 11393TIP3 H288803 11.474 2.441 12.963 1.3708 1.5799 2.2508 11394TIP3 OH288804 0.923 4.129 10.133 0.0527 -0.1181 0.3516 11394TIP3 H188805 0.965 4.059 10.185 1.7173 1.1562 0.7864 11394TIP3 H288806 0.844 4.087 10.098 0.4590 -1.9273 1.4221 11395TIP3 OH288807 3.898 8.933 14.086 -0.4793 0.0018 -0.0909 11395TIP3 H188808 3.965 8.958 14.023 0.0613 -0.9666 0.0829 11395TIP3 H288809 3.865 8.849 14.055 -0.6622 -0.1823 0.5644 11396TIP3 OH288810 10.119 7.762 9.141 -0.5646 -0.3144 -0.0586 11396TIP3 H188811 10.151 7.850 9.123 -0.2238 -0.5344 -0.5514 11396TIP3 H288812 10.054 7.774 9.210 0.3237 0.1758 0.7020 11397TIP3 OH288813 6.367 11.432 12.090 -0.2756 0.7632 0.0268 11397TIP3 H188814 6.323 11.373 12.151 1.5174 1.1930 1.8358 11397TIP3 H288815 6.296 11.476 12.043 -1.6939 -0.4228 0.9680 11398TIP3 OH288816 6.589 11.209 9.613 -0.0026 -0.4324 0.3143 11398TIP3 H188817 6.511 11.156 9.595 0.2641 -1.5989 2.2973 11398TIP3 H288818 6.655 11.146 9.642 0.8932 0.7866 1.0331 11399TIP3 OH288819 10.266 9.632 12.647 -0.1931 -0.4314 0.4780 11399TIP3 H188820 10.216 9.703 12.686 -0.6679 0.0659 -0.9737 11399TIP3 H288821 10.356 9.646 12.677 -0.2897 0.7682 0.2574 11400TIP3 OH288822 10.913 7.789 9.631 -0.6579 -0.5159 0.1097 11400TIP3 H188823 10.848 7.858 9.636 -1.8738 -1.4720 -1.5455 11400TIP3 H288824 10.987 7.828 9.585 -1.6648 -0.4961 -1.5613 11401TIP3 OH288825 1.225 3.458 11.256 0.1858 -0.3962 -0.1172 11401TIP3 H188826 1.211 3.388 11.192 -0.2504 -0.1551 -0.2810 11401TIP3 H288827 1.249 3.534 11.204 -0.7309 -0.0471 -0.0376 11402TIP3 OH288828 3.077 8.810 9.719 0.1903 -0.0291 0.0410 11402TIP3 H188829 3.064 8.877 9.786 1.3218 1.0634 -0.7855 11402TIP3 H288830 3.102 8.859 9.641 -1.6238 -1.2315 -1.3579 11403TIP3 OH288831 7.915 2.062 12.306 0.1544 -0.2591 0.1568 11403TIP3 H188832 7.925 2.026 12.394 -0.7815 -1.4123 -0.1897 11403TIP3 H288833 7.922 1.987 12.248 0.0655 0.3886 -0.7152 11404TIP3 OH288834 9.835 5.959 13.286 0.1199 -0.0411 -0.4416 11404TIP3 H188835 9.896 5.932 13.355 -2.6131 -0.5470 1.9594 11404TIP3 H288836 9.763 6.002 13.333 -1.9274 -0.4328 -2.9920 11405TIP3 OH288837 1.482 9.134 11.721 -0.4683 0.0795 -0.1385 11405TIP3 H188838 1.445 9.062 11.671 -0.0236 0.6362 -1.3215 11405TIP3 H288839 1.577 9.123 11.712 -0.3530 -0.3518 1.4083 11406TIP3 OH288840 3.974 3.310 10.102 -0.1075 -0.7143 -0.1796 11406TIP3 H188841 3.998 3.392 10.058 -2.8839 0.8240 0.8815 11406TIP3 H288842 4.009 3.320 10.190 1.4776 -1.7490 -0.6466 11407TIP3 OH288843 3.752 3.660 13.180 -0.2164 0.5894 -0.0984 11407TIP3 H188844 3.774 3.741 13.226 0.5298 0.3434 -0.0088 11407TIP3 H288845 3.707 3.607 13.246 1.3016 0.0299 0.5475 11408TIP3 OH288846 10.059 7.791 7.409 0.4478 -0.2011 -0.2410 11408TIP3 H188847 10.041 7.760 7.497 -0.3572 -1.5009 -0.8413 11408TIP3 H288848 9.973 7.802 7.369 0.7541 1.4862 -0.5283 11409TIP3 OH288849 9.810 3.022 11.370 0.6598 0.2409 -0.1058 11409TIP3 H188850 9.767 3.042 11.287 2.1606 2.3013 -0.4694 11409TIP3 H288851 9.792 3.098 11.425 0.4920 -0.6749 1.1381 11410TIP3 OH288852 4.382 10.727 7.845 0.3491 0.3176 0.5452 11410TIP3 H188853 4.323 10.662 7.808 1.4949 -0.8309 0.6512 11410TIP3 H288854 4.384 10.797 7.780 -0.7109 0.1329 0.3057 11411TIP3 OH288855 7.958 5.549 12.853 -0.0218 -0.1703 0.0780 11411TIP3 H188856 8.025 5.546 12.922 -1.2844 2.8775 1.6663 11411TIP3 H288857 7.997 5.602 12.784 -0.2490 0.3883 0.3700 11412TIP3 OH288858 0.032 4.776 13.317 -0.4667 -0.2215 0.7792 11412TIP3 H188859 -0.008 4.760 13.232 0.6171 0.6074 0.0688 11412TIP3 H288860 0.020 4.695 13.366 -0.6562 -0.8984 -0.3591 11413TIP3 OH288861 6.010 5.823 10.049 -0.5288 -0.5346 0.1104 11413TIP3 H188862 5.997 5.810 9.955 -1.1560 2.3267 -0.3063 11413TIP3 H288863 5.922 5.820 10.087 -0.2201 -2.3537 0.7584 11414TIP3 OH288864 3.040 1.696 10.226 -0.1392 0.4849 0.2324 11414TIP3 H188865 2.987 1.618 10.211 0.5050 -0.0789 0.8582 11414TIP3 H288866 3.110 1.690 10.161 -0.1756 0.6262 0.1786 11415TIP3 OH288867 2.375 10.969 13.447 0.0814 -0.2658 -0.6707 11415TIP3 H188868 2.379 11.050 13.497 1.4549 -0.1455 -0.9343 11415TIP3 H288869 2.395 10.901 13.512 -0.4088 -0.3338 -0.5895 11416TIP3 OH288870 10.990 9.486 12.571 0.0999 0.0813 -0.3792 11416TIP3 H188871 10.898 9.512 12.561 0.0079 0.5789 1.3647 11416TIP3 H288872 11.013 9.445 12.488 -2.3329 -1.9955 -0.1266 11417TIP3 OH288873 1.351 4.663 10.615 -0.1452 -0.4037 0.1179 11417TIP3 H188874 1.372 4.756 10.620 -0.2505 -0.3770 0.0618 11417TIP3 H288875 1.318 4.641 10.702 1.6631 -0.8273 0.7325 11418TIP3 OH288876 4.560 3.429 12.453 -0.1428 -0.5051 -0.9009 11418TIP3 H188877 4.504 3.483 12.397 -0.5459 -0.2106 -0.2277 11418TIP3 H288878 4.644 3.425 12.407 0.0367 1.0637 -0.7699 11419TIP3 OH288879 7.688 2.893 13.432 0.2869 0.4258 -0.3785 11419TIP3 H188880 7.765 2.915 13.379 0.5716 0.1343 -0.0935 11419TIP3 H288881 7.684 2.962 13.498 0.0421 0.6841 -0.6558 11420TIP3 OH288882 4.810 3.789 9.223 -0.5242 -0.0908 0.3686 11420TIP3 H188883 4.718 3.812 9.206 -0.7551 -1.9467 -1.2943 11420TIP3 H288884 4.844 3.762 9.138 1.3453 -0.2095 1.1154 11421TIP3 OH288885 1.456 6.804 9.345 0.2047 0.0484 0.4438 11421TIP3 H188886 1.444 6.723 9.296 -0.7571 0.4659 -0.0367 11421TIP3 H288887 1.403 6.791 9.424 0.0941 0.1805 0.3926 11422TIP3 OH288888 2.807 0.070 12.661 -0.9435 -0.6240 0.4731 11422TIP3 H188889 2.805 0.006 12.732 0.5054 -0.5186 0.6431 11422TIP3 H288890 2.895 0.107 12.665 -2.1896 2.5443 1.3843 11423TIP3 OH288891 7.865 0.664 11.214 0.3461 -0.4506 -0.0012 11423TIP3 H188892 7.770 0.657 11.216 0.1222 1.8974 0.7276 11423TIP3 H288893 7.888 0.698 11.301 1.4936 1.8802 -1.1338 11424TIP3 OH288894 1.350 7.195 9.006 -0.0491 0.3592 -0.0204 11424TIP3 H188895 1.331 7.273 9.057 -0.9822 0.0590 0.1085 11424TIP3 H288896 1.266 7.149 9.000 0.6420 -1.0719 0.6516 11425TIP3 OH288897 0.303 5.074 14.227 -0.1525 -0.3765 -0.6096 11425TIP3 H188898 0.299 5.021 14.307 0.5022 2.4164 1.4236 11425TIP3 H288899 0.387 5.052 14.188 0.5014 -0.2732 0.6654 11426TIP3 OH288900 4.760 11.389 12.044 -0.4662 -0.9153 0.4329 11426TIP3 H188901 4.803 11.396 12.129 0.6026 1.5769 -0.2366 11426TIP3 H288902 4.828 11.413 11.981 -1.4590 -1.9431 -1.0750 11427TIP3 OH288903 4.746 3.304 11.869 -0.0161 -0.1743 0.3636 11427TIP3 H188904 4.753 3.241 11.797 -0.0682 0.7671 -0.4796 11427TIP3 H288905 4.770 3.388 11.831 0.1853 0.3103 1.5111 11428TIP3 OH288906 3.479 7.130 8.387 -0.2511 -0.1809 -0.8468 11428TIP3 H188907 3.558 7.142 8.441 -0.9604 1.0131 -0.0333 11428TIP3 H288908 3.487 7.196 8.318 0.1972 -1.0892 -1.6871 11429TIP3 OH288909 8.186 5.183 13.827 0.3092 -0.3256 -0.0504 11429TIP3 H188910 8.217 5.264 13.869 0.1076 -0.3257 0.0982 11429TIP3 H288911 8.158 5.127 13.900 -1.2796 0.1851 -0.2348 11430TIP3 OH288912 2.005 10.466 11.329 0.5522 0.4998 -0.3563 11430TIP3 H188913 1.928 10.410 11.321 0.0463 1.0311 0.5933 11430TIP3 H288914 1.998 10.527 11.255 -1.6365 2.5022 1.3267 11431TIP3 OH288915 11.302 2.409 11.862 0.1245 -0.0755 -0.2939 11431TIP3 H188916 11.238 2.419 11.791 1.5562 2.1321 -1.3981 11431TIP3 H288917 11.278 2.479 11.924 0.1120 -0.7065 0.4237 11432TIP3 OH288918 8.509 2.183 9.924 -0.4822 -0.5318 -0.4473 11432TIP3 H188919 8.525 2.156 10.014 -0.6377 2.4826 0.6149 11432TIP3 H288920 8.414 2.175 9.912 -0.4683 -0.8688 -0.3217 11433TIP3 OH288921 3.099 3.887 10.958 0.6128 0.8059 -0.1497 11433TIP3 H188922 3.105 3.854 10.868 4.0025 1.2352 -0.2038 11433TIP3 H288923 3.098 3.982 10.949 -0.0057 0.8359 0.2405 11434TIP3 OH288924 9.949 5.772 11.163 0.1936 -0.1233 -0.8960 11434TIP3 H188925 9.910 5.796 11.079 -1.6987 0.0341 -0.0427 11434TIP3 H288926 10.016 5.838 11.179 1.1272 -0.6105 -2.6156 11435TIP3 OH288927 3.579 2.591 10.814 -0.3904 0.5089 -0.3729 11435TIP3 H188928 3.531 2.641 10.748 -1.3824 1.0621 0.7174 11435TIP3 H288929 3.516 2.581 10.886 0.9540 0.7767 0.8844 11436TIP3 OH288930 2.662 6.503 9.666 0.0672 -0.4150 -0.1968 11436TIP3 H188931 2.611 6.528 9.743 -0.6474 3.2616 -1.6456 11436TIP3 H288932 2.753 6.506 9.696 -0.0619 2.8064 0.2641 11437TIP3 OH288933 11.509 6.786 8.422 0.3931 0.1300 0.0080 11437TIP3 H188934 11.525 6.742 8.339 -0.2409 1.3362 -0.7849 11437TIP3 H288935 11.484 6.876 8.397 0.6144 0.6318 1.5132 11438TIP3 OH288936 11.410 8.889 11.396 0.2495 0.1147 0.2644 11438TIP3 H188937 11.487 8.841 11.424 1.2250 0.6544 -1.3461 11438TIP3 H288938 11.405 8.963 11.456 0.6411 -0.2475 0.7473 11439TIP3 OH288939 10.825 4.817 13.518 0.2069 0.3622 0.4515 11439TIP3 H188940 10.887 4.776 13.578 -0.6330 -1.9221 -0.1659 11439TIP3 H288941 10.877 4.837 13.440 0.4002 -0.5475 0.3423 11440TIP3 OH288942 1.663 6.213 11.955 0.4364 -0.1685 0.8024 11440TIP3 H188943 1.654 6.206 12.050 -1.3427 0.0610 0.6821 11440TIP3 H288944 1.656 6.306 11.936 0.0635 -0.2747 0.3944 11441TIP3 OH288945 3.974 5.748 8.586 0.6824 -1.1623 0.2300 11441TIP3 H188946 3.940 5.744 8.496 -0.0080 -0.3203 0.4498 11441TIP3 H288947 4.052 5.804 8.580 -1.0025 1.3637 0.6246 11442TIP3 OH288948 3.760 6.587 10.202 -0.1258 -0.3369 0.5779 11442TIP3 H188949 3.755 6.512 10.143 0.1914 -0.0713 0.2135 11442TIP3 H288950 3.851 6.586 10.234 -0.1797 -0.2281 0.7351 11443TIP3 OH288951 7.250 1.140 9.021 0.4514 -0.4711 -0.1529 11443TIP3 H188952 7.182 1.197 8.986 -0.0522 0.2260 1.8421 11443TIP3 H288953 7.206 1.057 9.038 -0.4723 0.5072 2.8189 11444TIP3 OH288954 2.949 10.020 10.374 0.0616 0.4618 0.0632 11444TIP3 H188955 2.900 10.081 10.319 -0.6815 -0.5167 -0.3825 11444TIP3 H288956 3.036 10.017 10.335 -0.0962 0.7202 -0.3115 11445TIP3 OH288957 9.094 9.709 13.268 0.6217 0.3279 0.0559 11445TIP3 H188958 9.111 9.670 13.353 0.9440 0.5385 0.0920 11445TIP3 H288959 9.066 9.799 13.287 -1.4915 -0.2810 0.0441 11446TIP3 OH288960 3.755 5.174 10.977 -0.0263 -0.0625 0.2555 11446TIP3 H188961 3.775 5.256 11.021 -0.8468 -0.5331 1.5715 11446TIP3 H288962 3.807 5.176 10.896 0.3539 1.4996 0.5151 11447TIP3 OH288963 3.535 3.441 11.832 0.6852 0.3948 -0.9505 11447TIP3 H188964 3.629 3.442 11.814 1.0546 2.1672 0.7298 11447TIP3 H288965 3.496 3.489 11.758 1.3845 1.6770 -0.5146 11448TIP3 OH288966 4.295 4.932 9.567 0.2865 0.1962 -0.0580 11448TIP3 H188967 4.273 4.851 9.520 1.6100 -0.7094 0.8127 11448TIP3 H288968 4.391 4.933 9.569 0.2742 1.1632 1.0197 11449TIP3 OH288969 3.041 11.520 21.925 0.7130 0.1748 -0.4631 11449TIP3 H188970 3.064 11.440 21.973 -2.8020 -1.0276 -0.5433 11449TIP3 H288971 3.034 11.491 21.834 -1.0735 0.3966 -0.4208 11450TIP3 OH288972 4.156 1.762 10.935 -0.3001 0.0561 -0.1901 11450TIP3 H188973 4.238 1.799 10.968 -0.9279 1.1161 0.2380 11450TIP3 H288974 4.116 1.833 10.884 -1.2567 -0.2210 0.1539 11451TIP3 OH288975 3.333 2.365 8.866 -0.2507 0.8190 0.3899 11451TIP3 H188976 3.292 2.279 8.874 -2.3420 1.6233 -0.6937 11451TIP3 H288977 3.344 2.376 8.771 -0.3427 1.8570 0.4950 11452TIP3 OH288978 8.635 5.314 12.164 -0.0814 0.5537 0.1300 11452TIP3 H188979 8.609 5.339 12.252 -1.7984 -0.6909 0.0264 11452TIP3 H288980 8.667 5.395 12.124 0.8303 1.1134 1.9021 11453TIP3 OH288981 5.516 0.646 10.469 -0.6344 -0.0805 -0.0614 11453TIP3 H188982 5.493 0.555 10.451 1.0617 -0.2760 -1.6230 11453TIP3 H288983 5.547 0.679 10.384 0.2727 1.4673 0.8330 11454TIP3 OH288984 0.567 7.567 9.229 -0.0165 0.5291 0.1830 11454TIP3 H188985 0.494 7.511 9.203 -0.1512 1.0215 -0.5375 11454TIP3 H288986 0.527 7.638 9.279 0.2894 -0.6441 2.1916 11455TIP3 OH288987 10.205 5.626 2.426 0.1249 0.0438 0.0586 11455TIP3 H188988 10.229 5.718 2.436 -0.3178 0.7788 -3.9815 11455TIP3 H288989 10.287 5.581 2.411 0.4624 -0.5553 3.0112 11456TIP3 OH288990 1.819 9.414 13.321 0.4822 -0.2438 0.0729 11456TIP3 H188991 1.885 9.387 13.256 0.6610 -0.4554 0.3397 11456TIP3 H288992 1.864 9.404 13.405 -0.5837 -2.5595 0.4580 11457TIP3 OH288993 9.520 8.876 11.956 0.6726 0.1601 -0.8977 11457TIP3 H188994 9.550 8.815 12.023 -0.2944 -0.5796 -1.1261 11457TIP3 H288995 9.590 8.941 11.950 0.4781 0.6672 1.3454 11458TIP3 OH288996 0.258 6.817 13.269 0.3108 -0.3049 -0.2217 11458TIP3 H188997 0.243 6.752 13.201 0.4327 0.5360 -1.0642 11458TIP3 H288998 0.238 6.901 13.228 -0.6907 0.1403 1.1014 11459TIP3 OH288999 8.690 8.123 13.893 -0.6425 0.3926 -0.4099 11459TIP3 H189000 8.715 8.156 13.980 -1.1283 0.9629 -0.4835 11459TIP3 H289001 8.749 8.170 13.833 -0.8810 0.6331 -0.4576 11460TIP3 OH289002 5.784 5.684 10.271 0.1562 -0.2871 0.1749 11460TIP3 H189003 5.756 5.764 10.227 0.1645 -0.0847 0.5323 11460TIP3 H289004 5.733 5.614 10.229 -0.2709 -0.0235 0.2523 11461TIP3 OH289005 8.051 7.299 11.284 0.1271 -0.2296 -0.1978 11461TIP3 H189006 8.044 7.304 11.379 1.0786 -0.3871 -0.1153 11461TIP3 H289007 8.076 7.209 11.266 -0.6645 -0.3692 -0.6461 11462TIP3 OH289008 0.211 6.166 11.849 0.2603 -0.1342 -0.0023 11462TIP3 H189009 0.152 6.096 11.822 -1.4605 0.4500 1.9193 11462TIP3 H289010 0.290 6.122 11.878 -0.5415 -1.2385 0.5487 11463TIP3 OH289011 9.234 8.632 14.292 -0.1088 -0.2832 0.1080 11463TIP3 H189012 9.179 8.709 14.309 -1.6796 -1.3806 0.2081 11463TIP3 H289013 9.204 8.567 14.355 0.8727 -1.1269 -0.2740 11464TIP3 OH289014 9.167 11.212 9.817 -0.1977 -0.0285 -0.0209 11464TIP3 H189015 9.192 11.214 9.724 -2.7763 2.9307 -0.8307 11464TIP3 H289016 9.197 11.296 9.852 -0.3675 -0.5761 1.4972 11465TIP3 OH289017 3.297 8.132 1.668 -0.0016 0.0703 0.0671 11465TIP3 H189018 3.342 8.210 1.638 -0.8139 0.3567 -0.4534 11465TIP3 H289019 3.319 8.124 1.760 0.9135 0.3236 -0.1206 11466TIP3 OH289020 7.033 9.549 9.483 0.8599 0.2364 -0.3222 11466TIP3 H189021 7.062 9.474 9.432 0.7850 -0.2322 0.3185 11466TIP3 H289022 7.002 9.512 9.566 1.7112 1.0396 0.3833 11467TIP3 OH289023 7.140 0.694 7.702 -0.3130 -0.1766 -0.1149 11467TIP3 H189024 7.063 0.741 7.670 0.3343 1.0566 0.0830 11467TIP3 H289025 7.106 0.632 7.767 -1.3243 -0.8713 -1.2616 11468TIP3 OH289026 7.010 7.151 8.203 -0.5938 0.0223 -1.2158 11468TIP3 H189027 7.068 7.192 8.267 -1.1195 -1.4965 0.3168 11468TIP3 H289028 7.030 7.057 8.209 -1.6736 -0.3010 -2.2359 11469TIP3 OH289029 6.570 2.158 13.676 -0.0112 -0.0346 0.1725 11469TIP3 H189030 6.606 2.070 13.668 -1.5066 -0.9050 2.1381 11469TIP3 H289031 6.506 2.166 13.606 -0.2674 -0.7227 0.3281 11470TIP3 OH289032 1.765 4.734 12.862 0.8279 -0.3223 -0.4342 11470TIP3 H189033 1.737 4.645 12.838 -0.2186 0.0702 -0.7227 11470TIP3 H289034 1.800 4.725 12.951 -1.4442 -0.6315 0.4829 11471TIP3 OH289035 3.957 11.421 11.995 0.2714 0.3231 -0.0332 11471TIP3 H189036 3.872 11.409 12.037 -0.2215 -2.3594 -1.5432 11471TIP3 H289037 4.007 11.342 12.017 2.8465 2.2774 1.6486 11472TIP3 OH289038 7.410 4.924 8.380 -0.4632 0.0481 0.2803 11472TIP3 H189039 7.411 5.016 8.404 -2.4632 -0.2535 1.7219 11472TIP3 H289040 7.416 4.877 8.463 -2.0454 -1.0879 -0.1905 11473TIP3 OH289041 7.277 10.129 13.698 0.0192 0.1662 -0.3355 11473TIP3 H189042 7.196 10.110 13.746 0.0586 -0.5025 -0.5285 11473TIP3 H289043 7.253 10.201 13.639 -0.0379 0.9726 0.6386 11474TIP3 OH289044 3.329 4.423 14.021 0.8974 0.1402 0.7782 11474TIP3 H189045 3.316 4.437 14.115 -0.0854 -0.4823 0.7525 11474TIP3 H289046 3.359 4.332 14.014 -1.5447 -0.7059 0.3455 11475TIP3 OH289047 3.650 11.363 8.339 0.1086 -0.4917 0.0447 11475TIP3 H189048 3.586 11.425 8.304 -0.2851 -0.8396 0.1385 11475TIP3 H289049 3.604 11.319 8.410 0.3604 -0.9475 -0.0731 11476TIP3 OH289050 2.914 10.847 11.380 0.3775 -0.1163 0.0234 11476TIP3 H189051 3.005 10.877 11.387 0.4965 -0.4480 -0.0854 11476TIP3 H289052 2.916 10.777 11.314 0.0467 -0.1344 0.0277 11477TIP3 OH289053 1.417 6.818 13.700 0.9670 0.6610 -0.0834 11477TIP3 H189054 1.415 6.824 13.604 -0.5898 1.5220 -0.0400 11477TIP3 H289055 1.368 6.895 13.729 -1.4509 -1.2384 1.2976 11478TIP3 OH289056 3.247 9.013 12.061 -0.0573 -0.7223 0.0250 11478TIP3 H189057 3.257 8.921 12.039 -0.3734 -0.8564 0.4201 11478TIP3 H289058 3.335 9.049 12.055 -0.0412 -0.8912 -0.8128 11479TIP3 OH289059 4.112 0.119 11.550 -0.6165 0.7382 0.3653 11479TIP3 H189060 4.149 0.205 11.571 0.8646 0.1549 0.2393 11479TIP3 H289061 4.117 0.112 11.455 0.7949 -0.1150 0.4716 11480TIP3 OH289062 1.388 4.495 7.324 0.4014 -0.1165 -0.3778 11480TIP3 H189063 1.448 4.425 7.300 1.2725 -0.3134 2.0565 11480TIP3 H289064 1.445 4.562 7.362 -0.5961 1.2352 -1.1911 11481TIP3 OH289065 8.037 6.987 12.144 0.0222 -0.0318 -0.7022 11481TIP3 H189066 8.052 6.932 12.221 -2.2634 -0.2661 -0.3613 11481TIP3 H289067 7.984 6.933 12.086 -2.0710 1.6569 -0.4760 11482TIP3 OH289068 5.070 6.648 9.863 -0.5881 0.4679 0.3471 11482TIP3 H189069 5.027 6.571 9.901 0.8570 -0.1664 0.7666 11482TIP3 H289070 5.111 6.691 9.938 1.9971 -0.6044 -0.3523 11483TIP3 OH289071 8.025 3.051 8.581 -0.2770 -0.1732 -0.1276 11483TIP3 H189072 8.064 3.053 8.668 -2.5945 1.0869 0.9714 11483TIP3 H289073 8.044 2.964 8.548 1.7276 -0.2510 1.0971 11484TIP3 OH289074 2.413 1.804 11.651 0.0895 -0.2729 0.0933 11484TIP3 H189075 2.319 1.805 11.672 0.1823 -0.3342 0.5206 11484TIP3 H289076 2.445 1.723 11.691 0.1766 -0.6451 -0.7158 11485TIP3 OH289077 4.241 9.069 13.497 -0.3397 0.0028 -0.7868 11485TIP3 H189078 4.296 9.147 13.491 1.2720 -1.0823 -0.6334 11485TIP3 H289079 4.203 9.074 13.585 0.6726 0.0462 -0.3372 11486TIP3 OH289080 1.637 4.901 7.877 -0.0776 -0.2149 -0.2396 11486TIP3 H189081 1.593 4.967 7.823 -1.4802 0.3598 1.5223 11486TIP3 H289082 1.578 4.885 7.950 0.8812 -2.3907 0.1706 11487TIP3 OH289083 1.828 2.837 13.747 0.2292 -0.3337 -0.0745 11487TIP3 H189084 1.801 2.876 13.664 2.7470 -0.4457 -1.0457 11487TIP3 H289085 1.808 2.903 13.813 2.7332 1.9959 -1.4484 11488TIP3 OH289086 2.438 2.581 12.354 0.1228 0.1273 0.4208 11488TIP3 H189087 2.503 2.582 12.283 1.7347 0.7830 1.8466 11488TIP3 H289088 2.454 2.663 12.401 0.2413 -1.0549 2.5436 11489TIP3 OH289089 5.186 8.364 10.687 0.0332 -0.1640 0.2950 11489TIP3 H189090 5.249 8.352 10.616 -0.6106 0.1215 -0.3438 11489TIP3 H289091 5.188 8.282 10.736 2.6561 0.6691 1.7798 11490TIP3 OH289092 9.447 9.413 13.124 -0.3128 -0.1239 0.3841 11490TIP3 H189093 9.418 9.353 13.193 -0.4688 0.3119 0.6989 11490TIP3 H289094 9.522 9.368 13.084 -1.3892 -1.2707 -0.4465 11491TIP3 OH289095 6.008 2.180 12.433 -0.4128 0.1003 0.5129 11491TIP3 H189096 6.028 2.181 12.339 1.0983 0.2138 0.8079 11491TIP3 H289097 5.914 2.200 12.438 -1.0228 -1.9713 -1.0765 11492TIP3 OH289098 0.503 10.619 12.015 -0.0909 0.1850 0.3998 11492TIP3 H189099 0.595 10.645 12.010 -0.2588 0.9523 1.0941 11492TIP3 H289100 0.458 10.676 11.954 -0.4801 1.6999 2.0221 11493TIP3 OH289101 9.970 3.854 11.214 0.4234 -0.3952 0.1925 11493TIP3 H189102 9.997 3.945 11.202 1.7122 -0.9858 -1.7330 11493TIP3 H289103 9.923 3.831 11.134 -0.9718 -1.0978 1.1601 11494TIP3 OH289104 6.571 8.554 11.210 -0.7255 0.2902 0.0025 11494TIP3 H189105 6.641 8.617 11.193 -2.6282 1.8861 -2.6727 11494TIP3 H289106 6.601 8.473 11.171 1.3768 -0.4025 2.7130 11495TIP3 OH289107 7.209 7.347 10.420 -0.0224 -0.1914 -0.0852 11495TIP3 H189108 7.236 7.429 10.379 -0.8208 0.1644 0.0837 11495TIP3 H289109 7.222 7.363 10.514 0.7339 -0.6068 -0.1100 11496TIP3 OH289110 10.253 7.403 10.851 0.4476 -0.5683 -0.4200 11496TIP3 H189111 10.296 7.434 10.771 -0.9455 -0.6219 -1.2191 11496TIP3 H289112 10.298 7.321 10.872 2.6555 0.7648 0.4477 11497TIP3 OH289113 6.474 6.898 13.056 -0.3773 0.2954 -0.0228 11497TIP3 H189114 6.436 6.817 13.090 1.1583 -0.7329 -0.6513 11497TIP3 H289115 6.480 6.955 13.132 1.5255 -1.3835 1.2163 11498TIP3 OH289116 7.448 5.759 11.594 0.8907 0.7336 -0.5368 11498TIP3 H189117 7.541 5.779 11.580 0.7123 0.3575 -2.5045 11498TIP3 H289118 7.401 5.831 11.552 0.3046 -0.1063 -1.3624 11499TIP3 OH289119 8.575 11.393 11.535 0.2951 0.1476 -0.2314 11499TIP3 H189120 8.509 11.332 11.503 0.1897 -0.5560 1.2651 11499TIP3 H289121 8.602 11.441 11.457 -1.3178 -0.1697 -1.0335 11500TIP3 OH289122 0.860 1.895 8.889 -0.5931 -0.2117 0.7864 11500TIP3 H189123 0.864 1.979 8.844 2.1770 -0.3404 0.5798 11500TIP3 H289124 0.911 1.908 8.969 -1.3890 -1.2981 1.5001 11501TIP3 OH289125 1.977 9.603 10.511 0.0878 0.7736 -0.5589 11501TIP3 H189126 1.911 9.579 10.576 -2.0106 -0.5713 -2.9764 11501TIP3 H289127 2.019 9.520 10.487 -0.4191 0.9299 -2.1112 11502TIP3 OH289128 0.573 2.242 10.379 -0.3595 -0.3319 -0.0271 11502TIP3 H189129 0.625 2.282 10.449 0.0149 -1.0725 0.1206 11502TIP3 H289130 0.593 2.149 10.383 -2.3733 -0.7965 0.6134 11503TIP3 OH289131 1.790 3.371 11.307 -0.3550 0.3221 0.0238 11503TIP3 H189132 1.718 3.394 11.365 -0.5409 1.5974 -0.6773 11503TIP3 H289133 1.748 3.331 11.231 -0.1477 -0.8942 0.5262 11504TIP3 OH289134 0.548 11.313 12.028 -0.0534 0.2253 -0.0987 11504TIP3 H189135 0.488 11.323 11.955 0.1728 -0.8336 -0.4445 11504TIP3 H289136 0.541 11.396 12.076 -2.1572 -0.0443 0.1549 11505TIP3 OH289137 2.500 7.966 13.206 0.0746 -0.4107 0.2059 11505TIP3 H189138 2.433 8.028 13.180 1.4640 0.7618 -0.7617 11505TIP3 H289139 2.562 7.965 13.132 0.2588 -2.7416 0.2988 11506TIP3 OH289140 10.072 7.165 10.515 0.2260 -0.0216 0.4426 11506TIP3 H189141 10.009 7.217 10.565 0.3838 0.5679 0.0382 11506TIP3 H289142 10.077 7.208 10.430 0.4692 -0.6214 0.1462 11507TIP3 OH289143 10.514 1.285 7.950 0.4067 0.0054 0.1761 11507TIP3 H189144 10.571 1.208 7.957 -1.1574 -1.7708 -3.9904 11507TIP3 H289145 10.568 1.350 7.905 0.4548 -0.1349 0.0306 11508TIP3 OH289146 4.146 3.887 8.354 0.0877 0.4266 0.3095 11508TIP3 H189147 4.179 3.890 8.264 0.6851 -1.5330 0.4169 11508TIP3 H289148 4.149 3.978 8.383 0.3351 1.0381 -1.4813 11509TIP3 OH289149 3.991 1.187 7.861 -1.2173 -0.2471 -0.3382 11509TIP3 H189150 3.995 1.224 7.772 -0.5187 1.5665 0.3974 11509TIP3 H289151 3.985 1.263 7.918 -2.2241 -1.3982 1.1761 11510TIP3 OH289152 3.434 5.328 9.684 -0.0025 0.2747 -0.0702 11510TIP3 H189153 3.463 5.381 9.759 -0.4291 0.2752 0.1006 11510TIP3 H289154 3.505 5.335 9.620 0.6575 -0.2264 0.5792 11511TIP3 OH289155 4.384 6.676 10.623 0.4755 0.2311 0.4674 11511TIP3 H189156 4.437 6.657 10.546 -1.2500 -0.3333 -0.6308 11511TIP3 H289157 4.414 6.613 10.689 1.3031 0.0669 -0.0481 11512TIP3 OH289158 8.591 10.127 8.516 0.3943 -0.1681 0.0943 11512TIP3 H189159 8.506 10.141 8.474 0.1163 0.5425 0.8626 11512TIP3 H289160 8.591 10.035 8.540 -0.9600 0.2081 1.7373 11513TIP3 OH289161 4.883 11.135 8.773 0.3133 0.0660 0.1859 11513TIP3 H189162 4.876 11.203 8.706 -1.9973 -0.9626 -0.7115 11513TIP3 H289163 4.865 11.053 8.727 1.2156 -0.9791 1.6016 11514TIP3 OH289164 9.065 7.269 12.345 0.0894 0.0764 0.0219 11514TIP3 H189165 9.150 7.256 12.387 -0.7099 -1.1103 1.3781 11514TIP3 H289166 9.039 7.181 12.317 -0.2314 0.5804 -1.3707 11515TIP3 OH289167 11.118 1.996 10.286 -0.3930 0.0273 -0.1760 11515TIP3 H189168 11.040 1.992 10.231 0.1169 0.2118 -0.9221 11515TIP3 H289169 11.113 2.082 10.328 0.4060 0.8598 -1.7321 11516TIP3 OH289170 8.068 10.579 9.521 0.4285 -0.0578 0.0611 11516TIP3 H189171 8.093 10.498 9.565 0.0513 -0.1329 0.1375 11516TIP3 H289172 8.023 10.551 9.442 -0.8752 0.0613 0.7364 11517TIP3 OH289173 10.996 8.431 10.282 -0.0063 -0.2728 0.1852 11517TIP3 H189174 10.995 8.510 10.229 1.8632 -0.0200 0.4630 11517TIP3 H289175 10.911 8.390 10.266 -1.1169 1.8831 0.2113 11518TIP3 OH289176 7.575 10.215 9.738 0.2221 0.0083 -0.1253 11518TIP3 H189177 7.510 10.155 9.701 -0.0681 1.0132 -1.2878 11518TIP3 H289178 7.653 10.161 9.749 -0.2235 -0.7416 -0.5114 11519TIP3 OH289179 6.830 10.315 11.505 -0.0462 0.2957 -0.0410 11519TIP3 H189180 6.770 10.246 11.533 -0.2216 0.2086 -0.6247 11519TIP3 H289181 6.908 10.268 11.475 0.1268 0.3872 0.2634 11520TIP3 OH289182 3.081 11.458 12.626 0.4334 -0.8952 -0.2946 11520TIP3 H189183 3.060 11.454 12.719 0.7366 0.5824 -0.1414 11520TIP3 H289184 3.004 11.422 12.582 0.4748 -2.0311 0.5290 11521TIP3 OH289185 4.530 5.931 7.678 -0.0591 0.2454 0.0705 11521TIP3 H189186 4.465 5.912 7.745 -0.5907 0.3635 -0.4038 11521TIP3 H289187 4.504 6.016 7.642 -0.2047 -0.1503 -0.7820 11522TIP3 OH289188 3.641 6.758 12.116 -0.8791 0.1284 0.2205 11522TIP3 H189189 3.659 6.727 12.205 0.9088 0.3328 -0.0266 11522TIP3 H289190 3.726 6.787 12.084 -0.9611 -2.1527 -2.4144 11523TIP3 OH289191 2.368 7.499 13.375 -0.1879 0.1279 -0.2436 11523TIP3 H189192 2.430 7.476 13.305 -0.3655 0.9854 -0.6980 11523TIP3 H289193 2.349 7.416 13.418 -0.2051 -0.4568 -1.3264 11524TIP3 OH289194 2.686 5.003 10.029 0.0616 -0.4630 0.0002 11524TIP3 H189195 2.597 4.969 10.039 -0.0029 -0.1563 0.5386 11524TIP3 H289196 2.713 5.024 10.119 1.5618 -2.7503 0.1829 11525TIP3 OH289197 1.372 2.041 9.860 0.1349 -0.2569 0.3174 11525TIP3 H189198 1.456 2.086 9.866 0.5178 -0.7048 -1.3019 11525TIP3 H289199 1.362 2.021 9.767 -1.6649 -0.4100 0.5113 11526TIP3 OH289200 1.037 4.685 9.630 -0.3607 -0.1354 0.0304 11526TIP3 H189201 1.020 4.669 9.722 1.0664 -0.8037 0.1928 11526TIP3 H289202 1.084 4.769 9.628 0.4137 -0.5668 -0.0050 11527TIP3 OH289203 0.973 2.116 11.112 0.8115 -0.5042 0.8722 11527TIP3 H189204 1.049 2.119 11.170 -0.0051 -2.8600 2.2436 11527TIP3 H289205 0.985 2.036 11.062 0.0691 0.0196 -0.1705 11528TIP3 OH289206 6.644 4.431 12.011 -0.4604 -0.3129 0.3897 11528TIP3 H189207 6.720 4.376 11.992 -0.8868 -0.6346 -0.4004 11528TIP3 H289208 6.666 4.473 12.095 0.9586 0.2641 -0.2330 11529TIP3 OH289209 5.760 6.532 11.047 -0.0054 0.4550 0.2454 11529TIP3 H189210 5.836 6.583 11.017 -0.2272 0.5798 -0.1059 11529TIP3 H289211 5.790 6.490 11.128 0.1830 1.1433 0.5420 11530TIP3 OH289212 3.721 0.271 9.428 0.1316 0.3938 -0.2213 11530TIP3 H189213 3.683 0.289 9.342 2.6046 -0.5525 -1.5877 11530TIP3 H289214 3.790 0.207 9.412 -0.4720 -1.1840 2.7568 11531TIP3 OH289215 3.190 1.035 11.006 0.1427 0.8346 -0.1246 11531TIP3 H189216 3.259 0.996 11.059 0.1046 1.3221 0.2978 11531TIP3 H289217 3.234 1.063 10.926 0.2405 0.2680 -0.2717 11532TIP3 OH289218 0.956 9.994 7.892 0.6771 0.2781 0.6496 11532TIP3 H189219 1.022 9.927 7.874 -0.5783 -0.1703 -2.9681 11532TIP3 H289220 1.007 10.072 7.915 2.3691 -0.5527 -0.0733 11533TIP3 OH289221 5.062 5.460 11.532 -0.2033 0.0237 -0.0153 11533TIP3 H189222 5.108 5.376 11.535 -1.1871 -0.5118 0.4750 11533TIP3 H289223 4.973 5.440 11.560 -0.4591 1.2339 0.1028 11534TIP3 OH289224 0.360 0.610 14.390 -0.3242 0.5571 0.5471 11534TIP3 H189225 0.438 0.639 14.342 0.0886 0.2281 1.0154 11534TIP3 H289226 0.298 0.584 14.321 0.8536 -1.4534 0.1952 11535TIP3 OH289227 1.043 7.252 10.728 -0.5442 -0.4092 -0.4996 11535TIP3 H189228 1.125 7.292 10.757 -0.1562 0.3260 -2.4125 11535TIP3 H289229 1.006 7.211 10.806 0.7884 0.7293 0.7738 11536TIP3 OH289230 5.415 7.653 11.409 -0.3645 0.2954 0.1427 11536TIP3 H189231 5.460 7.574 11.439 -0.4554 0.9638 2.1650 11536TIP3 H289232 5.430 7.654 11.314 -0.6488 -2.3033 -0.0018 11537TIP3 OH289233 7.970 5.281 8.525 0.4408 0.0524 -0.2114 11537TIP3 H189234 8.008 5.198 8.553 1.5661 0.3978 -0.6409 11537TIP3 H289235 8.034 5.347 8.554 0.7977 0.5595 -2.0293 11538TIP3 OH289236 3.841 5.863 14.944 -0.1209 0.2329 0.3689 11538TIP3 H189237 3.863 5.788 14.999 1.5834 2.0986 2.4533 11538TIP3 H289238 3.922 5.884 14.898 -0.8352 0.2584 -0.9126 11539TIP3 OH289239 7.125 10.332 11.221 -0.3247 0.0896 -0.2407 11539TIP3 H189240 7.092 10.303 11.306 2.2000 -1.6567 0.2526 11539TIP3 H289241 7.120 10.428 11.225 -1.1078 0.0203 1.4830 11540TIP3 OH289242 9.435 1.735 15.069 0.4345 -0.2409 0.0798 11540TIP3 H189243 9.517 1.776 15.043 0.5008 -0.8242 -0.6721 11540TIP3 H289244 9.381 1.807 15.103 1.1325 0.1940 0.2729 11541TIP3 OH289245 6.718 0.685 11.392 -0.6888 0.4921 0.1698 11541TIP3 H189246 6.680 0.770 11.371 -0.1845 0.4846 -0.8227 11541TIP3 H289247 6.655 0.622 11.357 0.4734 0.4759 -2.0984 11542TIP3 OH289248 7.974 11.273 7.846 0.1740 0.0736 -0.0433 11542TIP3 H189249 7.954 11.365 7.831 -1.8883 -0.0025 1.7920 11542TIP3 H289250 7.940 11.229 7.768 0.9622 0.8013 -0.8249 11543TIP3 OH289251 5.673 2.420 13.275 -0.3013 0.0996 -0.2741 11543TIP3 H189252 5.737 2.400 13.206 0.2770 -0.2513 0.3514 11543TIP3 H289253 5.613 2.345 13.274 0.1547 -0.2798 0.1071 11544TIP3 OH289254 4.282 1.204 10.006 0.3820 0.5738 -0.1623 11544TIP3 H189255 4.369 1.170 9.984 0.3218 1.6836 -2.3546 11544TIP3 H289256 4.224 1.128 9.999 0.8553 0.2713 -0.9678 11545TIP3 OH289257 5.749 2.840 8.558 0.0951 -0.3263 0.2309 11545TIP3 H189258 5.702 2.923 8.563 -0.3054 -0.3462 -2.0595 11545TIP3 H289259 5.822 2.858 8.499 0.8766 -1.2474 0.8819 11546TIP3 OH289260 1.777 2.637 13.400 -0.5962 0.0626 -0.5165 11546TIP3 H189261 1.806 2.560 13.351 0.1607 1.0246 -1.6195 11546TIP3 H289262 1.682 2.627 13.406 -0.3669 -1.9144 1.0468 11547TIP3 OH289263 11.330 2.388 8.862 0.0333 -0.0413 -0.1241 11547TIP3 H189264 11.422 2.413 8.851 -0.2845 2.3844 1.9976 11547TIP3 H289265 11.325 2.355 8.951 -1.5042 1.7114 0.4788 11548TIP3 OH289266 3.417 10.353 9.026 -0.0939 -0.1126 -0.3852 11548TIP3 H189267 3.345 10.336 8.965 -0.3792 0.5853 -0.2510 11548TIP3 H289268 3.481 10.285 9.006 -1.0121 -1.0710 -0.1493 11549TIP3 OH289269 10.067 10.982 9.709 0.1202 -0.0799 0.3637 11549TIP3 H189270 9.999 11.042 9.740 0.1026 0.7242 -1.1248 11549TIP3 H289271 10.113 11.031 9.641 2.3114 -0.5680 1.4287 11550TIP3 OH289272 0.334 6.515 9.575 -0.0133 -0.1966 -0.0382 11550TIP3 H189273 0.266 6.580 9.559 -0.0559 -0.3573 -0.5239 11550TIP3 H289274 0.290 6.431 9.561 0.1811 -0.3127 0.0429 11551TIP3 OH289275 8.724 7.399 14.272 -0.0297 -0.2399 -0.1216 11551TIP3 H189276 8.634 7.410 14.243 0.4226 0.2900 -1.4207 11551TIP3 H289277 8.754 7.320 14.227 1.2520 1.5851 -2.7561 11552TIP3 OH289278 0.526 1.604 10.735 0.3843 -0.3682 0.2232 11552TIP3 H189279 0.447 1.631 10.782 0.9539 0.2582 0.8550 11552TIP3 H289280 0.515 1.637 10.646 -0.2067 -0.5732 0.2214 11553TIP3 OH289281 6.925 3.529 13.087 0.1315 -0.0685 0.3563 11553TIP3 H189282 6.938 3.615 13.128 0.0845 -0.0706 0.3762 11553TIP3 H289283 6.966 3.537 13.001 -0.7896 0.3131 -0.0676 11554TIP3 OH289284 11.172 11.108 11.064 0.1047 -0.3835 0.2586 11554TIP3 H189285 11.186 11.190 11.112 0.9749 0.1376 -0.8441 11554TIP3 H289286 11.079 11.109 11.042 -0.0514 -0.0608 0.8854 11555TIP3 OH289287 11.383 9.495 8.415 0.5179 -0.3439 0.1404 11555TIP3 H189288 11.382 9.503 8.510 -0.0102 0.3950 0.0818 11555TIP3 H289289 11.434 9.569 8.385 -0.4095 0.1792 -0.2033 11556TIP3 OH289290 8.317 5.162 9.748 -0.5992 -0.8076 -0.2110 11556TIP3 H189291 8.319 5.169 9.652 -1.6184 0.3566 -0.1686 11556TIP3 H289292 8.400 5.200 9.776 -0.8887 0.1323 -0.5864 11557TIP3 OH289293 6.490 10.690 11.414 0.2653 0.2485 0.0946 11557TIP3 H189294 6.431 10.730 11.349 0.4134 2.0988 1.0473 11557TIP3 H289295 6.531 10.618 11.366 -1.2473 0.1728 -1.2106 11558TIP3 OH289296 10.251 2.388 9.652 0.3845 0.0819 -0.7518 11558TIP3 H189297 10.245 2.307 9.702 -1.2674 0.1534 -0.7948 11558TIP3 H289298 10.167 2.396 9.607 0.4730 1.8358 -0.7086 11559TIP3 OH289299 0.685 2.891 11.139 0.4056 -0.3734 0.3543 11559TIP3 H189300 0.730 2.857 11.217 -1.5324 -0.1172 1.6371 11559TIP3 H289301 0.665 2.982 11.161 -0.4069 -0.3757 -0.3375 11560TIP3 OH289302 0.010 2.217 8.094 0.2667 0.2119 0.2487 11560TIP3 H189303 0.050 2.280 8.154 -0.3202 -0.3693 1.2764 11560TIP3 H289304 -0.027 2.150 8.151 0.5444 -0.8743 -0.8070 11561TIP3 OH289305 3.485 3.743 12.036 0.9113 0.6024 0.0378 11561TIP3 H189306 3.460 3.667 12.088 1.0987 0.1669 -0.4949 11561TIP3 H289307 3.406 3.768 11.989 0.0489 2.4836 2.2796 11562TIP3 OH289308 1.800 8.829 11.691 -0.1807 -0.2818 0.3541 11562TIP3 H189309 1.782 8.746 11.734 -0.2897 -0.0617 0.7359 11562TIP3 H289310 1.885 8.856 11.725 -0.2811 -0.0924 0.4577 11563TIP3 OH289311 11.367 0.345 14.261 0.2911 -0.5994 0.1702 11563TIP3 H189312 11.389 0.262 14.218 -0.6984 -0.7429 -0.0809 11563TIP3 H289313 11.451 0.390 14.271 0.7353 -1.2728 -0.4433 11564TIP3 OH289314 4.876 0.677 8.371 0.3636 -0.2537 -0.2348 11564TIP3 H189315 4.949 0.619 8.389 0.7422 -0.4904 -2.3236 11564TIP3 H289316 4.897 0.758 8.419 1.8757 -0.3971 -0.6177 11565TIP3 OH289317 7.276 7.866 14.304 0.0781 -0.8593 0.2213 11565TIP3 H189318 7.243 7.777 14.294 -1.1133 -0.3630 -0.3748 11565TIP3 H289319 7.233 7.916 14.235 0.2838 0.3079 0.9154 11566TIP3 OH289320 10.374 4.910 11.250 -0.5765 -0.4537 0.5397 11566TIP3 H189321 10.373 4.943 11.340 -0.8954 1.4234 -0.1043 11566TIP3 H289322 10.440 4.962 11.205 -1.0351 -0.7390 -0.5188 11567TIP3 OH289323 2.955 10.152 15.131 -0.8282 0.1619 0.0332 11567TIP3 H189324 2.871 10.119 15.161 -0.7246 0.2177 0.3840 11567TIP3 H289325 2.966 10.235 15.177 1.7678 -2.1140 4.0543 11568TIP3 OH289326 3.780 8.971 9.091 0.0730 -0.7537 0.2506 11568TIP3 H189327 3.757 8.882 9.117 -1.9633 -0.1061 0.8805 11568TIP3 H289328 3.722 8.990 9.017 0.9466 -0.1641 -0.3047 11569TIP3 OH289329 3.406 11.050 13.590 0.6540 0.0249 0.6546 11569TIP3 H189330 3.492 11.081 13.621 2.5402 -2.3378 -1.7182 11569TIP3 H289331 3.399 11.086 13.502 -0.7256 -0.0125 0.7393 11570TIP3 OH289332 10.000 5.047 7.862 -0.0421 -0.2434 0.0370 11570TIP3 H189333 9.954 5.056 7.778 0.5797 -1.1931 -0.4173 11570TIP3 H289334 10.084 5.091 7.848 -0.7944 1.5719 0.8984 11571TIP3 OH289335 2.073 11.363 9.429 -0.6247 -0.6593 0.1766 11571TIP3 H189336 2.094 11.438 9.484 1.1797 -0.5524 -0.5912 11571TIP3 H289337 2.158 11.323 9.410 -1.2839 -1.2809 -1.6790 11572TIP3 OH289338 1.206 4.659 11.120 -0.4239 0.0716 -0.4221 11572TIP3 H189339 1.122 4.646 11.077 -0.1275 -1.9863 -0.4847 11572TIP3 H289340 1.271 4.639 11.053 0.0949 0.1658 0.0438 11573TIP3 OH289341 9.238 11.104 14.644 0.2570 0.2492 0.1953 11573TIP3 H189342 9.187 11.032 14.683 -0.2458 0.4219 -0.1336 11573TIP3 H289343 9.175 11.151 14.589 0.4828 1.1864 0.7209 11574TIP3 OH289344 11.538 6.474 11.655 0.4555 0.4531 0.0863 11574TIP3 H189345 11.504 6.539 11.595 1.1785 -0.1847 -1.0636 11574TIP3 H289346 11.560 6.399 11.600 0.2139 -0.5408 1.2840 11575TIP3 OH289347 9.295 4.264 11.027 -0.6173 -0.1155 -0.6934 11575TIP3 H189348 9.379 4.239 10.988 -1.2103 -0.2766 -1.9116 11575TIP3 H289349 9.266 4.186 11.074 -0.3162 -0.2280 -0.6912 11576TIP3 OH289350 4.981 6.005 11.822 -0.1823 -0.4129 -0.4211 11576TIP3 H189351 4.950 5.970 11.738 -2.9544 0.0621 0.2767 11576TIP3 H289352 4.957 5.937 11.886 -1.5841 0.7973 0.3964 11577TIP3 OH289353 9.707 1.412 9.833 0.1574 0.3570 -0.0577 11577TIP3 H189354 9.655 1.332 9.836 -0.5993 0.8010 -0.7863 11577TIP3 H289355 9.673 1.460 9.758 -0.0147 1.7565 0.8571 11578TIP3 OH289356 4.612 5.064 9.225 0.2296 -0.1036 0.7390 11578TIP3 H189357 4.562 5.050 9.145 0.9551 -0.2026 0.2902 11578TIP3 H289358 4.633 4.976 9.257 -0.5548 -0.0725 1.3673 11579TIP3 OH289359 3.155 4.438 10.917 -0.3577 -0.2560 0.1318 11579TIP3 H189360 3.209 4.415 10.841 1.7558 -1.4314 1.8691 11579TIP3 H289361 3.082 4.376 10.913 1.2632 -2.3287 0.5518 11580TIP3 OH289362 2.672 0.867 9.965 -0.8464 0.0831 -0.1234 11580TIP3 H189363 2.713 0.805 9.905 0.0531 0.5326 0.0081 11580TIP3 H289364 2.639 0.813 10.036 -0.1487 -0.2634 -0.0523 11581TIP3 OH289365 5.675 11.337 8.738 -0.3733 0.0310 -0.5637 11581TIP3 H189366 5.663 11.341 8.643 -0.5622 -0.3472 -0.5584 11581TIP3 H289367 5.769 11.340 8.751 -0.1430 -2.6494 -0.9225 11582TIP3 OH289368 5.973 2.876 13.248 -0.2403 0.4993 0.1499 11582TIP3 H189369 6.000 2.930 13.174 0.5568 1.3168 1.0153 11582TIP3 H289370 5.995 2.786 13.222 -1.2485 0.6157 -1.1518 11583TIP3 OH289371 11.528 2.999 10.772 -0.2665 -0.2455 -0.3437 11583TIP3 H189372 11.555 2.916 10.812 -1.9689 -0.3355 0.7386 11583TIP3 H289373 11.547 2.988 10.679 0.0249 -1.6597 -0.1414 11584TIP3 OH289374 5.294 9.653 8.096 0.0412 -0.1522 -0.3495 11584TIP3 H189375 5.313 9.626 8.186 -0.9841 -1.0104 -0.3675 11584TIP3 H289376 5.351 9.598 8.043 0.7847 0.4863 -0.2296 11585TIP3 OH289377 10.654 2.685 11.634 0.0018 0.7846 -0.7495 11585TIP3 H189378 10.701 2.715 11.712 0.8113 1.8332 -1.6004 11585TIP3 H289379 10.570 2.729 11.638 -0.0687 0.6184 -0.3312 11586TIP3 OH289380 5.982 1.687 10.293 0.0766 -0.4159 0.5529 11586TIP3 H189381 5.987 1.767 10.241 0.7146 -0.7567 0.0617 11586TIP3 H289382 5.889 1.666 10.297 -0.0227 -0.1146 -0.0415 11587TIP3 OH289383 1.290 2.042 8.196 0.1221 0.1569 -0.0571 11587TIP3 H189384 1.383 2.031 8.217 1.0421 1.1176 -3.0336 11587TIP3 H289385 1.258 2.106 8.259 2.1794 1.6468 -0.3997 11588TIP3 OH289386 0.345 6.813 8.280 -0.0325 -0.0994 0.0373 11588TIP3 H189387 0.342 6.721 8.306 -0.7821 0.1201 0.8087 11588TIP3 H289388 0.315 6.814 8.189 -0.7117 -0.5527 0.2486 11589TIP3 OH289389 2.050 9.126 11.292 -0.2069 0.1594 0.0240 11589TIP3 H189390 1.988 9.092 11.356 0.5965 0.7821 1.1612 11589TIP3 H289391 2.015 9.211 11.265 -1.1808 -0.6239 -1.3304 11590TIP3 OH289392 3.711 7.113 10.262 0.3089 0.0682 0.4838 11590TIP3 H189393 3.700 7.075 10.349 -1.7681 -2.8048 -0.8703 11590TIP3 H289394 3.671 7.049 10.203 -1.1442 3.2887 -2.3493 11591TIP3 OH289395 9.210 2.969 10.575 -0.4781 0.4909 -0.3295 11591TIP3 H189396 9.130 2.920 10.562 -0.8375 0.3130 2.0126 11591TIP3 H289397 9.238 2.994 10.487 -2.4661 -0.4057 -1.2826 11592TIP3 OH289398 1.987 4.088 8.767 0.0405 -0.0377 -0.1187 11592TIP3 H189399 1.913 4.042 8.729 -0.7535 0.9252 0.2153 11592TIP3 H289400 1.983 4.068 8.861 0.8774 -0.8827 -0.2493 11593TIP3 OH289401 2.647 7.085 7.538 0.5812 -0.0115 0.4562 11593TIP3 H189402 2.585 7.020 7.570 1.8008 -0.6463 1.5955 11593TIP3 H289403 2.610 7.169 7.566 -0.8315 -0.1893 -0.7427 11594TIP3 OH289404 5.988 8.045 14.480 -0.5462 -0.5872 0.3414 11594TIP3 H189405 6.016 8.042 14.571 -0.8576 0.0153 0.4614 11594TIP3 H289406 5.912 8.103 14.480 0.7966 1.3140 -0.6350 11595TIP3 OH289407 8.174 5.378 14.599 0.6369 0.0723 -0.2701 11595TIP3 H189408 8.139 5.447 14.542 -0.3957 -0.0497 0.2010 11595TIP3 H289409 8.269 5.386 14.590 0.6181 2.4672 0.8355 11596TIP3 OH289410 7.100 1.442 12.655 0.7163 -0.1614 0.1594 11596TIP3 H189411 7.073 1.408 12.570 -0.4618 -0.2800 0.5626 11596TIP3 H289412 7.185 1.483 12.639 -0.0127 0.8382 -1.3263 11597TIP3 OH289413 5.685 10.828 13.389 -0.0776 0.2171 -0.2820 11597TIP3 H189414 5.647 10.746 13.359 0.1891 0.1763 -0.5185 11597TIP3 H289415 5.611 10.879 13.421 -0.1413 -0.4781 0.7310 11598TIP3 OH289416 4.943 3.033 12.265 -0.2834 -0.5301 -0.2653 11598TIP3 H189417 4.880 3.045 12.335 -2.2924 -2.6074 -1.5840 11598TIP3 H289418 4.897 3.062 12.186 1.5339 0.7507 -0.9323 11599TIP3 OH289419 8.564 4.375 8.104 0.9020 -0.3683 0.0837 11599TIP3 H189420 8.550 4.316 8.030 -1.0149 0.1013 -0.0024 11599TIP3 H289421 8.495 4.441 8.094 2.8442 1.8233 0.2533 11600TIP3 OH289422 2.933 11.569 9.362 0.0313 -0.1812 0.3035 11600TIP3 H189423 2.866 11.511 9.326 -0.7154 -0.0827 1.4735 11600TIP3 H289424 2.912 11.574 9.456 -0.0653 2.1045 0.2202 11601TIP3 OH289425 3.562 11.474 9.952 0.1984 -0.3449 0.4213 11601TIP3 H189426 3.527 11.474 9.863 1.7207 -0.1748 -0.2060 11601TIP3 H289427 3.559 11.382 9.978 0.9913 -0.5959 -0.3285 11602TIP3 OH289428 10.640 1.621 13.224 0.4324 0.2988 -0.2863 11602TIP3 H189429 10.623 1.689 13.160 -0.1427 -0.9296 -1.4735 11602TIP3 H289430 10.564 1.564 13.221 1.4033 -1.0611 -0.1861 11603TIP3 OH289431 0.885 6.161 7.320 -0.1382 -0.2125 -0.0296 11603TIP3 H189432 0.807 6.107 7.331 -0.2397 0.3086 2.4371 11603TIP3 H289433 0.865 6.242 7.367 2.3046 -0.5749 1.8262 11604TIP3 OH289434 4.666 5.487 8.517 0.0608 -0.1462 0.1580 11604TIP3 H189435 4.601 5.546 8.556 -0.4809 -0.7509 0.1748 11604TIP3 H289436 4.723 5.545 8.467 -0.2967 0.4294 0.4020 11605TIP3 OH289437 4.779 11.076 14.100 -0.3682 -0.3479 -0.0121 11605TIP3 H189438 4.857 11.059 14.048 -1.2916 -2.3479 -0.8397 11605TIP3 H289439 4.803 11.048 14.188 -0.0603 -0.6860 -0.1992 11606TIP3 OH289440 8.280 2.273 13.678 -0.1219 -0.1497 0.2385 11606TIP3 H189441 8.187 2.269 13.657 -0.1175 0.4704 0.0722 11606TIP3 H289442 8.310 2.183 13.670 -0.9257 -0.5334 1.3686 11607TIP3 OH289443 4.081 3.839 8.884 -0.2585 0.2346 -0.2775 11607TIP3 H189444 4.162 3.891 8.875 1.5090 -2.1007 0.9822 11607TIP3 H289445 4.081 3.782 8.808 -0.9704 0.4935 -0.4755 11608TIP3 OH289446 7.165 3.970 12.524 -0.0178 0.2214 0.8324 11608TIP3 H189447 7.096 4.032 12.547 0.6862 0.2886 2.9372 11608TIP3 H289448 7.222 4.019 12.464 -2.0819 -0.0620 -1.5487 11609TIP3 OH289449 7.092 9.765 11.179 0.4736 -0.0149 -0.5014 11609TIP3 H189450 7.106 9.856 11.207 0.0095 -0.4934 1.4473 11609TIP3 H289451 7.180 9.728 11.171 0.6583 0.5505 -1.1420 11610TIP3 OH289452 1.938 3.639 12.735 -0.0357 0.1349 0.1808 11610TIP3 H189453 1.927 3.733 12.721 0.8564 0.1054 -0.8474 11610TIP3 H289454 1.922 3.600 12.649 0.4785 -0.5714 0.3948 11611TIP3 OH289455 9.962 1.225 11.215 0.1422 0.1393 -0.2505 11611TIP3 H189456 10.007 1.186 11.139 -1.5280 1.7745 -2.1983 11611TIP3 H289457 10.028 1.279 11.257 0.7503 0.3781 -1.4595 11612TIP3 OH289458 8.650 1.160 9.772 0.3471 -0.0137 -0.1033 11612TIP3 H189459 8.585 1.145 9.703 -2.5279 0.3228 2.3360 11612TIP3 H289460 8.680 1.250 9.756 -0.1384 0.0010 -1.0174 11613TIP3 OH289461 0.583 1.925 10.133 0.3730 -0.2119 -0.3221 11613TIP3 H189462 0.576 1.981 10.056 -2.6587 -1.1762 -0.8678 11613TIP3 H289463 0.511 1.952 10.189 0.0779 -2.1652 0.3114 11614TIP3 OH289464 6.090 4.179 9.177 -0.0065 -0.3732 0.2947 11614TIP3 H189465 6.173 4.133 9.192 0.7007 -0.0494 -2.1370 11614TIP3 H289466 6.024 4.110 9.179 0.5620 -0.9286 0.4507 11615TIP3 OH289467 9.436 8.420 15.259 0.1247 -0.2754 0.4693 11615TIP3 H189468 9.530 8.438 15.254 0.3319 -1.2451 0.6610 11615TIP3 H289469 9.401 8.491 15.313 0.7959 -0.0951 0.6785 11616TIP3 OH289470 1.838 3.774 9.978 -0.3497 -0.1261 -0.3012 11616TIP3 H189471 1.831 3.823 9.896 1.4385 0.2565 -0.2646 11616TIP3 H289472 1.825 3.683 9.952 -1.9172 0.1675 -0.6461 11617TIP3 OH289473 6.720 4.865 9.790 -0.3261 0.2902 -0.2022 11617TIP3 H189474 6.767 4.783 9.780 -1.0566 -0.2516 0.6995 11617TIP3 H289475 6.780 4.922 9.838 0.1228 0.2475 -0.7038 11618TIP3 OH289476 0.106 2.984 7.910 -0.0667 0.0731 -0.9015 11618TIP3 H189477 0.175 2.919 7.915 -1.3383 -1.1985 1.6050 11618TIP3 H289478 0.024 2.933 7.911 -1.1111 1.5768 -2.5171 11619TIP3 OH289479 7.899 9.115 9.338 -0.3647 0.2291 0.3150 11619TIP3 H189480 7.809 9.147 9.332 0.1907 1.8104 -0.1499 11619TIP3 H289481 7.940 9.172 9.402 0.2711 -0.6200 0.6862 11620TIP3 OH289482 7.944 4.701 10.182 -0.1514 -0.0770 0.4322 11620TIP3 H189483 7.918 4.690 10.274 3.5750 -2.1654 1.4602 11620TIP3 H289484 7.985 4.788 10.180 -0.9583 0.3121 0.5261 11621TIP3 OH289485 8.402 0.306 12.467 -0.2942 0.1515 -0.2851 11621TIP3 H189486 8.379 0.301 12.374 0.2011 -1.1197 -0.3575 11621TIP3 H289487 8.498 0.303 12.467 -0.3065 -0.3852 0.2865 11622TIP3 OH289488 0.220 10.131 10.827 0.3115 0.2258 -0.1378 11622TIP3 H189489 0.189 10.041 10.831 2.0652 -0.3833 0.4950 11622TIP3 H289490 0.167 10.172 10.758 -0.2778 -1.3621 -0.6637 11623TIP3 OH289491 9.547 11.443 14.101 0.5961 0.0260 -0.0067 11623TIP3 H189492 9.481 11.399 14.047 -0.8913 0.2389 1.5575 11623TIP3 H289493 9.627 11.441 14.048 -0.2611 -1.6326 -1.3217 11624TIP3 OH289494 9.249 2.506 8.341 0.2967 0.1803 0.3464 11624TIP3 H189495 9.234 2.581 8.283 -0.0633 -1.4659 -1.8004 11624TIP3 H289496 9.165 2.493 8.385 -0.3662 -0.3080 -0.9892 11625TIP3 OH289497 2.161 4.515 13.749 0.1329 -0.2767 0.3907 11625TIP3 H189498 2.166 4.464 13.668 1.1125 0.9965 -0.4064 11625TIP3 H289499 2.138 4.452 13.817 1.7611 -1.8671 -0.4559 11626TIP3 OH289500 0.676 9.281 13.517 -0.1010 -0.4515 -0.1978 11626TIP3 H189501 0.763 9.243 13.527 0.0447 0.1629 0.9741 11626TIP3 H289502 0.654 9.316 13.603 0.6878 4.1209 -1.5548 11627TIP3 OH289503 0.051 5.649 13.729 -0.5461 0.3855 -0.0677 11627TIP3 H189504 0.075 5.676 13.817 -1.5646 1.8835 -0.2157 11627TIP3 H289505 0.115 5.690 13.672 1.4502 -2.2989 0.0154 11628TIP3 OH289506 4.019 5.258 12.255 0.4266 0.2786 -0.0994 11628TIP3 H189507 3.978 5.337 12.292 1.0828 -0.0369 1.3768 11628TIP3 H289508 3.955 5.188 12.271 0.8944 0.0592 0.8881 11629TIP3 OH289509 5.374 5.158 13.648 0.0484 -0.1907 0.4041 11629TIP3 H189510 5.330 5.236 13.615 -1.1379 -0.6350 0.8965 11629TIP3 H289511 5.464 5.166 13.615 -0.3992 0.7004 -0.6801 11630TIP3 OH289512 0.084 3.901 10.805 -0.1778 0.1016 -0.2860 11630TIP3 H189513 0.169 3.898 10.849 -0.2295 -0.1061 -0.2000 11630TIP3 H289514 0.024 3.937 10.870 0.3515 2.8148 -1.1754 11631TIP3 OH289515 2.711 7.521 11.661 0.0266 0.3911 -0.6125 11631TIP3 H189516 2.732 7.586 11.727 -0.8174 1.6793 -1.5696 11631TIP3 H289517 2.788 7.519 11.604 0.0979 0.4684 -0.5188 11632TIP3 OH289518 2.521 3.423 11.129 -0.6747 0.0184 -0.8196 11632TIP3 H189519 2.598 3.397 11.179 -1.8935 -0.1020 1.0571 11632TIP3 H289520 2.506 3.350 11.068 0.0058 -0.4817 -0.3968 11633TIP3 OH289521 4.573 10.800 8.382 0.1253 -0.3970 0.4084 11633TIP3 H189522 4.578 10.766 8.471 1.6419 -1.6446 -0.1161 11633TIP3 H289523 4.631 10.743 8.331 2.1648 2.4333 -0.7016 11634TIP3 OH289524 0.706 8.416 8.323 -0.4025 -0.4844 0.5245 11634TIP3 H189525 0.742 8.491 8.276 -0.5736 0.1423 1.3670 11634TIP3 H289526 0.636 8.383 8.266 1.4183 -1.7058 -1.1287 11635TIP3 OH289527 10.285 6.037 12.821 -0.2283 0.2139 -0.1187 11635TIP3 H189528 10.236 6.099 12.874 -0.4808 0.3481 -0.5034 11635TIP3 H289529 10.220 5.973 12.792 -0.4475 1.0766 -1.6472 11636TIP3 OH289530 1.138 8.619 12.974 -0.1202 0.3686 0.0438 11636TIP3 H189531 1.054 8.590 12.939 -0.1352 -0.2822 0.5923 11636TIP3 H289532 1.124 8.622 13.069 0.2479 1.0170 0.0804 11637TIP3 OH289533 4.416 8.859 14.497 0.5274 0.3208 0.4352 11637TIP3 H189534 4.420 8.905 14.413 0.5104 0.1697 0.3529 11637TIP3 H289535 4.445 8.770 14.478 1.5091 0.5574 0.7779 11638TIP3 OH289536 11.454 6.765 10.189 -0.4932 0.4211 -0.1736 11638TIP3 H189537 11.445 6.857 10.165 0.3995 0.5362 -0.0948 11638TIP3 H289538 11.378 6.722 10.149 -1.1879 1.2665 0.2131 11639TIP3 OH289539 5.978 10.158 14.309 -0.5622 0.2744 -0.0830 11639TIP3 H189540 5.956 10.241 14.353 -2.3796 -1.2445 2.1485 11639TIP3 H289541 5.910 10.147 14.243 -0.0861 0.7245 -0.6568 11640TIP3 OH289542 3.135 8.441 7.514 0.1548 -0.1479 0.1380 11640TIP3 H189543 3.083 8.424 7.593 0.2108 0.7900 0.3938 11640TIP3 H289544 3.210 8.382 7.521 0.5110 0.3931 1.1422 11641TIP3 OH289545 8.275 3.819 14.747 0.1271 -0.2741 0.0300 11641TIP3 H189546 8.204 3.776 14.700 0.6480 -0.0379 -1.0105 11641TIP3 H289547 8.308 3.752 14.807 -0.4958 -0.6145 0.0030 11642TIP3 OH289548 8.697 11.121 7.986 0.6801 -0.0635 0.2648 11642TIP3 H189549 8.721 11.116 8.078 2.7142 -1.0190 -0.2590 11642TIP3 H289550 8.733 11.204 7.956 1.3932 -0.4518 0.0078 11643TIP3 OH289551 4.868 1.004 13.325 -0.5772 -0.4765 -0.2789 11643TIP3 H189552 4.800 0.967 13.383 -1.2774 0.0817 -0.7317 11643TIP3 H289553 4.885 0.935 13.261 0.3503 -1.1801 0.6897 11644TIP3 OH289554 8.314 11.459 10.156 -0.1099 -0.5337 -0.1922 11644TIP3 H189555 8.286 11.405 10.081 -0.9099 -1.5308 0.7903 11644TIP3 H289556 8.385 11.513 10.121 -1.0871 -0.2898 -1.9216 11645TIP3 OH289557 10.868 10.175 13.939 -0.4006 0.1902 0.1813 11645TIP3 H189558 10.832 10.130 14.016 -0.3030 1.0716 0.7647 11645TIP3 H289559 10.833 10.264 13.946 0.1218 0.4522 -0.4593 11646TIP3 OH289560 10.415 3.600 13.850 0.3843 -0.5297 -0.4742 11646TIP3 H189561 10.457 3.515 13.840 0.4618 -0.5987 0.3405 11646TIP3 H289562 10.425 3.621 13.943 -0.7936 -0.2417 -0.3945 11647TIP3 OH289563 1.956 8.889 8.407 -0.2227 0.1216 -0.1254 11647TIP3 H189564 1.887 8.956 8.408 -1.0632 -0.6659 -1.7117 11647TIP3 H289565 1.983 8.881 8.499 -2.1018 0.5883 0.5139 11648TIP3 OH289566 11.229 6.935 7.677 -0.2968 -0.5163 0.3965 11648TIP3 H189567 11.252 7.016 7.723 1.2149 -0.9171 0.3946 11648TIP3 H289568 11.246 6.955 7.585 -0.2671 -0.7344 0.3555 11649TIP3 OH289569 2.953 8.221 11.122 0.1625 0.2526 0.0369 11649TIP3 H189570 2.888 8.289 11.103 0.8767 0.6407 -1.1403 11649TIP3 H289571 2.988 8.197 11.036 2.8737 1.3948 0.7152 11650TIP3 OH289572 8.887 0.734 13.671 -0.0940 0.4790 -0.1138 11650TIP3 H189573 8.903 0.669 13.739 -0.4032 0.7292 0.1996 11650TIP3 H289574 8.888 0.684 13.589 1.8556 0.4140 -0.0865 11651TIP3 OH289575 6.433 0.220 7.385 0.1620 0.0168 -0.2181 11651TIP3 H189576 6.413 0.142 7.334 -0.0983 -1.1490 1.5710 11651TIP3 H289577 6.518 0.248 7.353 -0.6070 0.1917 -2.2479 11652TIP3 OH289578 1.804 8.542 14.922 0.0613 -0.7903 -0.1094 11652TIP3 H189579 1.742 8.509 14.858 -0.4141 -2.8437 1.3169 11652TIP3 H289580 1.878 8.480 14.918 0.3492 -0.5164 0.7932 11653TIP3 OH289581 2.244 6.456 13.516 0.0721 0.2590 0.4990 11653TIP3 H189582 2.172 6.471 13.578 -0.3751 0.4631 -0.0544 11653TIP3 H289583 2.200 6.429 13.435 0.7100 -1.1195 0.5892 11654TIP3 OH289584 10.842 1.575 11.517 0.1411 0.6699 -0.5700 11654TIP3 H189585 10.882 1.554 11.432 1.1832 2.4628 -0.5824 11654TIP3 H289586 10.917 1.591 11.575 -0.5724 0.3648 0.4551 11655TIP3 OH289587 5.839 0.775 13.177 0.0888 0.3674 -0.4166 11655TIP3 H189588 5.909 0.712 13.194 -0.7066 -0.1979 0.9407 11655TIP3 H289589 5.846 0.793 13.083 1.8012 0.0435 -0.3981 11656TIP3 OH289590 8.016 4.362 12.998 0.5758 -0.0518 0.8576 11656TIP3 H189591 7.990 4.454 13.002 1.2791 0.1132 2.3091 11656TIP3 H289592 8.104 4.364 12.961 0.1328 -0.2573 -0.2302 11657TIP3 OH289593 3.237 3.252 8.048 0.0843 0.0671 0.1626 11657TIP3 H189594 3.292 3.231 7.972 2.7959 1.6107 1.5159 11657TIP3 H289595 3.250 3.179 8.108 1.0064 0.5724 0.6078 11658TIP3 OH289596 1.193 5.595 8.863 0.5661 -0.2641 -0.4905 11658TIP3 H189597 1.237 5.656 8.923 -1.3828 1.2774 -0.5245 11658TIP3 H289598 1.157 5.651 8.794 1.2856 -1.8196 -2.2360 11659TIP3 OH289599 6.045 8.638 13.696 0.1498 0.1255 -0.0108 11659TIP3 H189600 6.139 8.655 13.701 0.3465 -1.0251 0.5707 11659TIP3 H289601 6.014 8.693 13.624 0.6898 2.9160 1.7380 11660TIP3 OH289602 10.606 2.700 11.095 0.2517 -0.4065 0.1736 11660TIP3 H189603 10.567 2.722 11.179 1.7588 -0.9864 1.0666 11660TIP3 H289604 10.557 2.752 11.031 -3.0146 -2.1973 0.9550 11661TIP3 OH289605 8.409 11.298 15.328 -0.1727 0.2611 -0.0136 11661TIP3 H189606 8.472 11.338 15.388 -1.4644 0.2953 1.3832 11661TIP3 H289607 8.374 11.223 15.376 -0.9173 0.0237 -0.9028 11662TIP3 OH289608 5.098 2.871 9.303 -0.0666 -0.5755 0.4185 11662TIP3 H189609 5.061 2.834 9.223 1.3700 0.3571 -0.7419 11662TIP3 H289610 5.023 2.906 9.351 -0.8409 0.1161 -1.2268 11663TIP3 OH289611 3.123 1.455 11.353 0.1843 0.4227 0.0522 11663TIP3 H189612 3.059 1.384 11.345 -2.3410 2.3080 1.7053 11663TIP3 H289613 3.138 1.485 11.264 1.2247 -2.0155 -0.6693 11664TIP3 OH289614 3.434 1.941 13.808 0.0131 -0.3902 -0.3482 11664TIP3 H189615 3.429 1.991 13.727 -0.3280 -0.4080 -0.3385 11664TIP3 H289616 3.381 1.991 13.870 -0.9666 -1.1604 -0.5475 11665TIP3 OH289617 5.910 3.756 22.468 -0.5366 -0.5002 0.2832 11665TIP3 H189618 5.943 3.759 22.378 -3.0283 -2.2891 -0.7998 11665TIP3 H289619 5.931 3.842 22.504 -1.5083 1.1572 -2.7864 11666TIP3 OH289620 3.626 10.063 12.202 -0.1630 0.0552 0.1005 11666TIP3 H189621 3.598 10.122 12.132 0.0179 1.1351 0.9150 11666TIP3 H289622 3.583 9.980 12.182 -0.8858 0.6150 -0.7555 11667TIP3 OH289623 5.487 1.007 8.144 0.1280 0.0474 -0.0712 11667TIP3 H189624 5.486 1.038 8.235 0.3923 0.6169 -0.2603 11667TIP3 H289625 5.413 0.947 8.139 1.2952 -1.5979 1.0746 11668TIP3 OH289626 3.477 5.189 8.905 0.0910 0.4963 0.3623 11668TIP3 H189627 3.560 5.182 8.952 -0.6491 3.3015 2.4106 11668TIP3 H289628 3.501 5.221 8.819 1.2128 -0.1276 0.4248 11669TIP3 OH289629 5.776 0.454 8.041 -0.3948 0.0956 -0.2257 11669TIP3 H189630 5.820 0.380 7.998 -1.2577 0.9718 -2.7759 11669TIP3 H289631 5.825 0.466 8.122 1.0349 -1.9872 -0.6943 11670TIP3 OH289632 6.014 2.611 14.689 -0.2786 0.3224 -0.0924 11670TIP3 H189633 5.926 2.602 14.726 -0.0975 2.4666 0.9912 11670TIP3 H289634 5.999 2.616 14.595 -1.1387 -0.8570 -0.0538 11671TIP3 OH289635 10.971 5.654 1.712 -0.3742 0.1355 0.3320 11671TIP3 H189636 11.009 5.691 1.792 0.8736 0.2828 -0.2996 11671TIP3 H289637 11.030 5.683 1.642 -2.8924 2.2804 -1.0456 11672TIP3 OH289638 5.546 2.637 12.560 0.0483 -0.1836 0.4222 11672TIP3 H189639 5.607 2.612 12.629 -1.8044 -1.3369 1.7189 11672TIP3 H289640 5.487 2.700 12.601 -0.8426 -0.5780 -0.2212 11673TIP3 OH289641 6.854 2.025 8.849 -0.2003 -0.7227 -0.3477 11673TIP3 H189642 6.895 2.049 8.766 0.1294 -1.4921 -0.4122 11673TIP3 H289643 6.870 1.931 8.858 -1.2076 -0.8748 0.0464 11674TIP3 OH289644 3.456 3.335 9.774 -0.0904 -0.4197 -0.0774 11674TIP3 H189645 3.484 3.411 9.824 -0.3846 -1.2019 1.3192 11674TIP3 H289646 3.489 3.260 9.824 0.2319 -1.2251 -1.4456 11675TIP3 OH289647 9.873 8.250 10.109 -0.7204 -0.0597 -0.7244 11675TIP3 H189648 9.810 8.293 10.052 -1.5236 -0.3006 -0.0398 11675TIP3 H289649 9.878 8.160 10.077 -1.0664 -0.1580 -0.5064 11676TIP3 OH289650 8.135 5.410 9.080 0.3446 -0.1186 0.1023 11676TIP3 H189651 8.167 5.444 9.164 0.2067 -0.8203 0.4421 11676TIP3 H289652 8.152 5.481 9.018 -2.4008 1.7400 1.2873 11677TIP3 OH289653 6.652 9.787 8.052 -0.3526 -0.0413 0.4094 11677TIP3 H189654 6.623 9.820 7.968 0.6804 -0.1736 -0.0181 11677TIP3 H289655 6.729 9.840 8.073 0.1174 -0.8081 0.6814 11678TIP3 OH289656 3.374 3.601 10.129 0.5746 0.8597 0.6715 11678TIP3 H189657 3.437 3.574 10.062 1.6375 0.6884 1.6936 11678TIP3 H289658 3.291 3.562 10.101 1.0283 0.6691 -0.4572 11679TIP3 OH289659 9.180 4.540 13.696 0.1042 -0.0252 -0.2120 11679TIP3 H189660 9.091 4.552 13.727 -1.2825 -1.3721 -3.2240 11679TIP3 H289661 9.178 4.570 13.605 2.3946 -1.1722 -0.7299 11680TIP3 OH289662 1.502 0.565 12.158 -0.3504 0.1337 0.7352 11680TIP3 H189663 1.584 0.554 12.110 0.3214 0.9124 1.6867 11680TIP3 H289664 1.452 0.485 12.138 0.4006 -0.0992 -0.2833 11681TIP3 OH289665 9.620 10.490 21.980 0.2152 0.8945 -0.3024 11681TIP3 H189666 9.629 10.529 21.893 -0.7094 -0.5057 -1.0701 11681TIP3 H289667 9.559 10.417 21.967 -0.0219 0.7173 1.5506 11682TIP3 OH289668 2.500 4.224 11.817 0.0994 0.1277 -0.2105 11682TIP3 H189669 2.423 4.168 11.827 -0.6579 0.7160 -2.1977 11682TIP3 H289670 2.574 4.164 11.807 -0.7237 -0.6208 -2.5218 11683TIP3 OH289671 11.273 2.684 7.149 -0.5314 0.1372 0.5860 11683TIP3 H189672 11.333 2.652 7.082 0.1991 0.6338 0.9874 11683TIP3 H289673 11.296 2.635 7.228 1.6766 2.5897 1.6427 11684TIP3 OH289674 1.986 11.096 8.339 -0.0561 -0.2449 0.2543 11684TIP3 H189675 1.915 11.136 8.388 -1.2052 0.5494 -1.9008 11684TIP3 H289676 2.064 11.112 8.392 -1.1123 1.1381 1.4877 11685TIP3 OH289677 2.929 3.405 8.490 -0.4569 -0.0577 0.5749 11685TIP3 H189678 2.987 3.360 8.429 -1.1053 -1.2951 0.8388 11685TIP3 H289679 2.960 3.496 8.491 -0.5529 0.0428 -1.7159 11686TIP3 OH289680 8.645 1.105 7.445 -0.8392 0.7080 -0.0217 11686TIP3 H189681 8.591 1.032 7.412 -0.1139 0.2870 -0.3138 11686TIP3 H289682 8.722 1.105 7.388 1.2094 -0.9916 2.4885 11687TIP3 OH289683 5.177 4.937 7.564 0.0432 -0.1624 0.2889 11687TIP3 H189684 5.115 4.916 7.495 -1.5421 0.3676 1.4994 11687TIP3 H289685 5.195 4.853 7.606 -0.9068 -0.1472 0.7574 11688TIP3 OH289686 10.132 3.720 8.720 -0.2178 0.4402 0.2832 11688TIP3 H189687 10.068 3.666 8.674 -0.2108 -0.2293 1.0430 11688TIP3 H289688 10.125 3.694 8.811 1.9632 -0.5453 0.2363 11689TIP3 OH289689 8.431 5.283 12.903 0.1329 0.0835 -0.4894 11689TIP3 H189690 8.434 5.365 12.854 -0.6781 -0.1979 -1.0316 11689TIP3 H289691 8.362 5.297 12.968 0.1145 -0.1002 -0.4686 11690TIP3 OH289692 0.043 11.086 12.190 -0.1446 0.3229 -0.2462 11690TIP3 H189693 0.050 11.160 12.250 -0.3844 2.1004 -2.2887 11690TIP3 H289694 0.127 11.084 12.145 -1.0914 1.1921 -2.1678 11691TIP3 OH289695 9.369 2.986 9.928 -0.5953 -0.1770 -0.0729 11691TIP3 H189696 9.294 3.033 9.965 -0.1552 0.3246 0.1891 11691TIP3 H289697 9.367 2.901 9.972 0.0776 0.5012 1.3547 11692TIP3 OH289698 9.524 10.311 7.657 -0.5710 -0.0333 -0.3171 11692TIP3 H189699 9.506 10.219 7.638 1.4922 -0.6394 0.4023 11692TIP3 H289700 9.442 10.345 7.694 -0.2715 -2.6598 3.2199 11693TIP3 OH289701 7.694 6.055 10.473 -0.4542 -0.2703 0.0401 11693TIP3 H189702 7.748 6.134 10.472 -2.4859 1.2280 0.0595 11693TIP3 H289703 7.756 5.983 10.483 1.3879 1.4601 2.7516 11694TIP3 OH289704 1.990 4.017 8.073 -0.5697 0.4889 -0.3303 11694TIP3 H189705 2.001 3.922 8.065 -1.7658 -0.0125 2.6138 11694TIP3 H289706 2.006 4.050 7.985 -1.4588 -2.5777 -1.7928 11695TIP3 OH289707 4.483 10.728 11.880 -0.5008 0.0510 -0.5980 11695TIP3 H189708 4.419 10.756 11.946 0.5230 1.3929 -0.1404 11695TIP3 H289709 4.568 10.736 11.924 0.2783 1.6678 -2.2497 11696TIP3 OH289710 10.568 2.849 14.217 0.3380 -0.3654 -0.3515 11696TIP3 H189711 10.550 2.840 14.311 1.6288 -2.1469 -0.2143 11696TIP3 H289712 10.644 2.907 14.213 0.4303 -0.4798 -0.2721 11697TIP3 OH289713 7.951 3.219 10.709 -0.2078 -0.5153 0.7637 11697TIP3 H189714 7.942 3.140 10.655 0.1676 -0.4731 0.6339 11697TIP3 H289715 8.043 3.217 10.737 -0.2900 -0.3063 1.0433 11698TIP3 OH289716 3.313 1.839 12.967 0.2996 -0.1486 0.4869 11698TIP3 H189717 3.355 1.787 12.898 0.6629 -1.3413 1.5695 11698TIP3 H289718 3.294 1.923 12.925 0.1791 -0.9604 -1.1669 11699TIP3 OH289719 3.731 3.848 9.707 0.2618 -0.4519 0.0663 11699TIP3 H189720 3.723 3.943 9.700 -0.8146 -0.4333 1.1691 11699TIP3 H289721 3.647 3.814 9.677 0.7792 -1.0851 -0.6899 11700TIP3 OH289722 3.631 8.349 10.932 -0.4235 0.1030 0.2777 11700TIP3 H189723 3.587 8.268 10.958 -0.8051 0.1851 -0.1005 11700TIP3 H289724 3.571 8.390 10.870 1.6959 -1.5301 -3.1285 11701TIP3 OH289725 3.435 1.763 10.618 -0.3818 -0.1349 0.3392 11701TIP3 H189726 3.373 1.798 10.553 -0.3457 1.2333 1.0019 11701TIP3 H289727 3.521 1.790 10.585 -0.3612 0.5285 0.9092 11702TIP3 OH289728 7.386 3.030 13.462 0.1457 -0.9205 0.0445 11702TIP3 H189729 7.419 2.952 13.506 -0.5389 -1.1881 0.0871 11702TIP3 H289730 7.389 3.009 13.369 -1.2074 -1.4678 0.1151 11703TIP3 OH289731 7.917 3.015 12.125 0.4794 0.1659 0.1098 11703TIP3 H189732 7.952 3.046 12.041 0.5101 0.0802 0.0903 11703TIP3 H289733 7.991 2.972 12.167 0.7559 1.1767 0.6646 11704TIP3 OH289734 8.834 7.205 12.101 0.4220 -0.8818 -0.0192 11704TIP3 H189735 8.844 7.129 12.158 0.8184 -0.9501 -0.1801 11704TIP3 H289736 8.780 7.174 12.028 -1.7963 -0.2976 1.2538 11705TIP3 OH289737 5.216 10.862 12.337 -0.1084 0.4500 -0.2898 11705TIP3 H189738 5.177 10.934 12.386 -0.0284 1.1566 -1.2466 11705TIP3 H289739 5.309 10.882 12.333 -0.1966 0.7021 -1.2260 11706TIP3 OH289740 7.413 10.445 12.688 -0.3988 0.0298 0.1369 11706TIP3 H189741 7.428 10.505 12.615 2.2828 -1.3157 -0.5417 11706TIP3 H289742 7.470 10.477 12.758 -1.1167 -0.1046 0.8030 11707TIP3 OH289743 0.637 4.670 11.011 0.3507 0.0955 0.3540 11707TIP3 H189744 0.554 4.712 10.990 -0.7582 -2.3554 -0.5404 11707TIP3 H289745 0.626 4.637 11.100 1.3470 1.8816 1.1894 11708TIP3 OH289746 6.167 5.374 15.034 0.1090 0.6028 0.1612 11708TIP3 H189747 6.105 5.423 15.088 -1.6573 -2.2009 0.9409 11708TIP3 H289748 6.133 5.384 14.945 -0.0516 1.0268 0.2660 11709TIP3 OH289749 5.544 0.781 8.340 0.1722 0.9633 0.1828 11709TIP3 H189750 5.587 0.838 8.403 -1.3835 1.7245 0.5923 11709TIP3 H289751 5.608 0.771 8.269 0.9472 2.1887 0.6819 11710TIP3 OH289752 9.121 5.607 11.706 -0.5604 0.3172 -0.7279 11710TIP3 H189753 9.186 5.581 11.772 -1.4209 0.7143 0.2907 11710TIP3 H289754 9.159 5.685 11.665 -0.9982 1.3988 0.8447 11711TIP3 OH289755 9.061 5.415 14.128 -0.1500 0.0418 -0.0992 11711TIP3 H189756 9.148 5.448 14.152 -0.6811 0.1660 1.7873 11711TIP3 H289757 9.019 5.489 14.084 0.8253 -0.1573 -1.4152 11712TIP3 OH289758 2.118 2.012 9.268 0.0310 0.4806 0.1682 11712TIP3 H189759 2.029 2.046 9.280 0.2806 0.9984 0.5853 11712TIP3 H289760 2.108 1.942 9.204 -1.0853 -1.1337 1.9585 11713TIP3 OH289761 9.407 4.939 14.661 -0.3116 0.7033 -0.3695 11713TIP3 H189762 9.356 5.011 14.624 1.2977 2.0236 -0.1346 11713TIP3 H289763 9.396 4.948 14.755 -1.4779 -0.4435 -0.3682 11714TIP3 OH289764 10.719 2.848 9.696 -0.0594 -0.2449 -0.0396 11714TIP3 H189765 10.739 2.818 9.607 -1.7190 -2.0330 0.1100 11714TIP3 H289766 10.688 2.769 9.741 -0.4456 0.8738 1.7510 11715TIP3 OH289767 5.890 2.251 8.633 -0.2145 -0.3107 -0.7051 11715TIP3 H189768 5.863 2.297 8.713 0.8903 0.4562 -0.7568 11715TIP3 H289769 5.985 2.258 8.633 -0.2536 2.2385 -3.5427 11716TIP3 OH289770 8.362 1.451 7.864 -0.0599 0.1472 0.4906 11716TIP3 H189771 8.449 1.458 7.906 -0.4228 0.7522 1.1599 11716TIP3 H289772 8.363 1.364 7.825 0.4093 -0.3551 1.5495 11717TIP3 OH289773 1.962 1.071 8.568 0.4246 -0.5894 0.2289 11717TIP3 H189774 1.881 1.046 8.614 -0.1451 2.5507 1.1770 11717TIP3 H289775 2.029 1.072 8.636 1.1114 -2.3083 -0.3817 11718TIP3 OH289776 11.299 4.139 12.860 0.6364 0.4885 -0.0671 11718TIP3 H189777 11.349 4.111 12.783 2.2200 1.5084 0.5500 11718TIP3 H289778 11.325 4.078 12.929 -2.0464 -1.5190 -0.6180 11719TIP3 OH289779 4.313 5.870 8.762 -0.2858 0.6269 0.1179 11719TIP3 H189780 4.258 5.935 8.719 -1.5885 0.3397 1.2797 11719TIP3 H289781 4.399 5.911 8.767 -0.5256 1.3377 -1.1852 11720TIP3 OH289782 2.629 5.020 12.093 -0.2256 -1.0388 -0.1071 11720TIP3 H189783 2.719 5.014 12.061 0.3936 -1.4208 1.5947 11720TIP3 H289784 2.621 4.948 12.156 -1.2877 -0.1723 0.7849 11721TIP3 OH289785 10.003 2.672 8.013 -0.0316 -0.6224 0.1774 11721TIP3 H189786 10.048 2.756 8.026 -0.4276 -0.4528 0.4535 11721TIP3 H289787 10.012 2.654 7.920 0.6301 -0.6021 0.2260 11722TIP3 OH289788 7.885 10.700 14.845 0.3594 0.3230 0.3393 11722TIP3 H189789 7.927 10.713 14.930 0.7259 -1.7420 0.5416 11722TIP3 H289790 7.802 10.657 14.865 -0.3275 1.3292 -0.2674 11723TIP3 OH289791 8.839 10.498 10.240 -0.0096 -0.0883 0.7322 11723TIP3 H189792 8.775 10.510 10.310 -1.1549 1.4597 -0.5105 11723TIP3 H289793 8.797 10.436 10.180 0.0981 0.1346 0.4243 11724TIP3 OH289794 4.912 4.646 10.267 -0.0955 0.0088 -0.1003 11724TIP3 H189795 4.896 4.601 10.184 2.0814 0.7887 -1.0147 11724TIP3 H289796 4.889 4.737 10.251 -1.0955 -0.0891 0.6532 11725TIP3 OH289797 4.287 7.737 14.492 -0.5079 -0.1007 0.1566 11725TIP3 H189798 4.245 7.729 14.406 1.7814 1.5112 -1.2352 11725TIP3 H289799 4.366 7.685 14.484 0.4224 1.1714 0.7570 11726TIP3 OH289800 0.356 7.964 13.147 0.5986 -0.1518 -0.5071 11726TIP3 H189801 0.283 7.909 13.176 -0.0946 1.6378 1.2955 11726TIP3 H289802 0.426 7.901 13.128 -1.4705 -1.9737 -2.8185 11727TIP3 OH289803 9.694 9.517 9.656 0.5076 -0.2792 -0.8511 11727TIP3 H189804 9.709 9.517 9.750 -0.9604 1.1670 -0.5650 11727TIP3 H289805 9.748 9.446 9.622 1.1050 -0.7788 1.0647 11728TIP3 OH289806 5.110 3.700 11.886 -0.5679 0.1781 0.2503 11728TIP3 H189807 5.118 3.793 11.907 0.4820 0.6357 -1.9002 11728TIP3 H289808 5.081 3.699 11.795 -1.4862 -1.6352 0.5159 11729TIP3 OH289809 7.153 9.198 11.638 -0.1037 -0.9021 -0.4705 11729TIP3 H189810 7.169 9.206 11.544 0.1353 0.2007 -0.3486 11729TIP3 H289811 7.067 9.156 11.644 -1.4774 1.5583 -1.2488 11730TIP3 OH289812 5.142 3.912 13.789 -0.1993 0.1397 -0.5817 11730TIP3 H189813 5.227 3.894 13.749 -0.6132 1.1325 -1.9522 11730TIP3 H289814 5.122 4.002 13.765 -1.9878 -0.3140 -0.9110 11731TIP3 OH289815 1.697 0.123 9.185 -0.2198 0.1371 -0.3683 11731TIP3 H189816 1.772 0.086 9.138 -0.7008 -0.0408 -1.0218 11731TIP3 H289817 1.662 0.189 9.124 -0.6748 0.1178 -0.1251 11732TIP3 OH289818 6.285 1.881 13.178 0.5809 -0.1234 -0.3013 11732TIP3 H189819 6.370 1.890 13.221 -0.2546 0.7795 1.2416 11732TIP3 H289820 6.236 1.959 13.204 -0.9694 -0.9542 -0.5870 11733TIP3 OH289821 1.467 11.325 10.683 0.1968 0.0805 0.0095 11733TIP3 H189822 1.526 11.400 10.694 2.6019 -1.7801 0.5359 11733TIP3 H289823 1.521 11.249 10.702 -1.2875 -2.0723 -3.3663 11734TIP3 OH289824 0.954 6.366 11.980 0.2160 0.1517 0.2594 11734TIP3 H189825 0.894 6.380 12.053 0.2825 -0.7395 0.4897 11734TIP3 H289826 0.907 6.307 11.921 0.4528 0.2825 -0.0676 11735TIP3 OH289827 8.435 6.300 13.681 -0.3565 -0.1353 -0.3910 11735TIP3 H189828 8.391 6.225 13.640 -0.3751 -0.8193 0.8175 11735TIP3 H289829 8.398 6.377 13.637 -0.9436 -0.8010 -1.0908 11736TIP3 OH289830 2.187 9.014 11.098 0.0646 0.1012 0.4322 11736TIP3 H189831 2.119 8.995 11.034 -0.1583 -0.7484 0.9031 11736TIP3 H289832 2.140 9.047 11.175 -0.0593 -2.1232 1.4155 11737TIP3 OH289833 10.594 2.296 11.369 -0.4264 0.3059 -0.0996 11737TIP3 H189834 10.570 2.265 11.456 -1.3176 1.3549 0.0620 11737TIP3 H289835 10.646 2.375 11.385 0.5967 -0.2734 -0.5071 11738TIP3 OH289836 5.862 8.390 15.311 -0.2215 -0.4636 0.0428 11738TIP3 H189837 5.903 8.371 15.395 0.4137 -0.3871 -0.2444 11738TIP3 H289838 5.908 8.334 15.248 1.5007 1.7110 -0.7756 11739TIP3 OH289839 4.463 4.744 10.487 -0.0981 0.0867 -0.4996 11739TIP3 H189840 4.385 4.692 10.507 0.3265 -0.8198 -1.1734 11739TIP3 H289841 4.430 4.816 10.433 -0.8166 1.0168 1.1137 11740TIP3 OH289842 7.877 10.360 9.100 0.4518 0.4275 -0.9254 11740TIP3 H189843 7.956 10.307 9.108 -1.3711 -2.3673 0.2151 11740TIP3 H289844 7.823 10.313 9.036 -1.2925 0.8373 0.1750 11741TIP3 OH289845 1.279 3.960 12.084 -0.3004 -0.1452 -0.0002 11741TIP3 H189846 1.365 4.001 12.076 -1.3179 2.0803 -0.2856 11741TIP3 H289847 1.290 3.895 12.153 0.8826 2.2190 2.1980 11742TIP3 OH289848 5.625 0.584 8.849 -0.0486 0.2910 0.3579 11742TIP3 H189849 5.648 0.530 8.773 0.4780 1.1336 -0.0878 11742TIP3 H289850 5.631 0.674 8.818 -2.6318 0.6352 0.5810 11743TIP3 OH289851 3.699 10.486 14.446 -0.1592 0.1974 -0.2507 11743TIP3 H189852 3.701 10.570 14.401 1.1183 0.5076 0.3347 11743TIP3 H289853 3.782 10.483 14.494 0.5275 -2.0853 -1.4893 11744TIP3 OH289854 0.691 6.605 9.886 0.3818 -0.0919 -0.2014 11744TIP3 H189855 0.780 6.598 9.850 0.1042 2.8005 -1.7707 11744TIP3 H289856 0.645 6.529 9.850 1.9037 -1.0139 -0.3002 11745TIP3 OH289857 9.419 6.373 10.946 0.0791 -0.1191 -0.1348 11745TIP3 H189858 9.459 6.288 10.932 -0.3841 -0.5219 0.9331 11745TIP3 H289859 9.445 6.398 11.035 -1.6971 -0.2226 0.4436 11746TIP3 OH289860 3.792 8.242 12.101 -0.2805 0.1498 -0.9320 11746TIP3 H189861 3.728 8.267 12.034 0.3848 0.8431 -1.3255 11746TIP3 H289862 3.810 8.150 12.084 -0.1133 0.3195 -1.7342 11747TIP3 OH289863 10.025 9.235 8.830 0.2365 0.0213 0.1602 11747TIP3 H189864 10.096 9.288 8.868 -0.3445 0.7996 0.1768 11747TIP3 H289865 10.059 9.145 8.833 1.2362 0.3795 0.1339 11748TIP3 OH289866 2.037 4.622 8.329 -0.7130 -0.6244 -0.5859 11748TIP3 H189867 2.075 4.618 8.241 1.9017 -2.4153 0.4875 11748TIP3 H289868 2.022 4.530 8.353 -0.9098 -0.2078 1.0244 11749TIP3 OH289869 5.802 8.885 8.751 0.2474 0.1005 0.6165 11749TIP3 H189870 5.726 8.858 8.700 -0.1209 1.9023 0.1408 11749TIP3 H289871 5.877 8.851 8.701 -0.1748 0.0912 -0.0240 11750TIP3 OH289872 9.307 1.754 14.436 -0.3917 -0.2465 -0.2807 11750TIP3 H189873 9.229 1.807 14.453 -0.9116 -1.0438 -0.1741 11750TIP3 H289874 9.348 1.743 14.522 0.8901 1.7363 -0.5584 11751TIP3 OH289875 6.115 3.956 12.921 0.4723 -0.0467 -0.1378 11751TIP3 H189876 6.052 3.936 12.991 1.1861 0.3895 0.6397 11751TIP3 H289877 6.062 3.956 12.841 -0.1001 -2.0454 0.1779 11752TIP3 OH289878 8.540 4.297 9.723 -0.6299 0.0172 0.7187 11752TIP3 H189879 8.590 4.217 9.705 0.7578 0.9477 0.2478 11752TIP3 H289880 8.472 4.297 9.656 0.3437 0.0094 -0.3090 11753TIP3 OH289881 2.433 8.329 13.127 0.5647 0.0874 0.3157 11753TIP3 H189882 2.476 8.382 13.193 2.6794 -1.9098 0.6691 11753TIP3 H289883 2.398 8.254 13.175 0.7347 -0.5892 -0.5803 11754TIP3 OH289884 6.056 4.926 12.658 0.2379 -0.0526 0.3037 11754TIP3 H189885 6.059 5.000 12.597 -0.3636 0.6136 1.0526 11754TIP3 H289886 6.118 4.949 12.727 -0.1233 -0.1351 0.6609 11755TIP3 OH289887 7.693 1.404 9.197 -0.1248 0.5197 -0.2660 11755TIP3 H189888 7.624 1.346 9.231 0.6711 0.0642 0.6027 11755TIP3 H289889 7.656 1.492 9.203 -0.6882 0.2654 0.0386 11756TIP3 OH289890 0.986 6.240 13.796 0.2538 0.0096 -0.0349 11756TIP3 H189891 0.969 6.333 13.814 0.1233 -0.1943 1.0092 11756TIP3 H289892 1.067 6.221 13.844 0.5549 -0.2954 -0.6604 11757TIP3 OH289893 6.831 5.365 14.724 -0.1223 -0.3138 -0.1644 11757TIP3 H189894 6.879 5.282 14.732 4.2236 1.6197 -2.6635 11757TIP3 H289895 6.861 5.418 14.798 0.3559 0.3711 -0.8367 11758TIP3 OH289896 3.892 7.839 9.608 -0.6696 0.3709 0.0814 11758TIP3 H189897 3.841 7.865 9.685 -0.7474 0.5865 -0.0411 11758TIP3 H289898 3.848 7.762 9.574 -0.8657 0.5066 0.0257 11759TIP3 OH289899 11.175 7.090 11.499 0.6774 -0.2576 -0.2717 11759TIP3 H189900 11.269 7.074 11.490 0.9347 1.0641 -0.0683 11759TIP3 H289901 11.169 7.176 11.539 -0.6313 -0.3103 -0.3228 11760TIP3 OH289902 8.004 2.520 8.911 -0.1262 -0.1755 0.2660 11760TIP3 H189903 7.995 2.571 8.992 -0.4053 -0.0144 0.1372 11760TIP3 H289904 7.937 2.556 8.853 -1.7574 -2.0516 0.8681 11761TIP3 OH289905 2.786 0.895 12.119 -0.0654 0.0051 -0.0611 11761TIP3 H189906 2.873 0.875 12.153 -0.6013 -0.1430 1.2942 11761TIP3 H289907 2.799 0.973 12.065 0.5817 1.3677 1.9364 11762TIP3 OH289908 4.496 6.301 13.534 0.0467 0.3696 0.3325 11762TIP3 H189909 4.416 6.287 13.586 -2.0431 -0.9490 -2.9509 11762TIP3 H289910 4.542 6.217 13.538 -1.0117 -0.3290 -1.2235 11763TIP3 OH289911 6.250 11.111 7.543 -0.1583 0.5144 -0.2855 11763TIP3 H189912 6.339 11.144 7.533 0.1242 -0.4484 -1.1272 11763TIP3 H289913 6.248 11.031 7.490 -1.4372 0.3657 -0.0443 11764TIP3 OH289914 8.173 1.945 13.607 0.1727 -0.3220 0.7641 11764TIP3 H189915 8.193 1.943 13.700 1.0851 -0.0949 0.5823 11764TIP3 H289916 8.258 1.945 13.564 -0.1815 -3.0413 -0.1560 11765TIP3 OH289917 6.728 5.013 13.203 0.4139 0.6308 -0.0301 11765TIP3 H189918 6.787 5.055 13.140 3.0972 1.5227 2.8017 11765TIP3 H289919 6.723 5.075 13.276 -0.8897 -1.1839 1.5164 11766TIP3 OH289920 7.652 3.337 12.872 0.4490 -0.3318 0.2508 11766TIP3 H189921 7.612 3.273 12.814 0.7526 0.7642 -1.2414 11766TIP3 H289922 7.745 3.316 12.872 0.9467 1.4149 -2.1511 11767TIP3 OH289923 0.242 6.505 9.879 -0.4383 0.0045 -0.2506 11767TIP3 H189924 0.278 6.591 9.858 1.3987 -0.5069 0.6022 11767TIP3 H289925 0.211 6.470 9.795 0.0789 0.9260 -0.8398 11768TIP3 OH289926 0.341 4.762 7.585 0.3948 0.3197 0.2327 11768TIP3 H189927 0.416 4.821 7.585 -0.2534 1.1884 1.7011 11768TIP3 H289928 0.275 4.805 7.640 -0.7015 -1.0209 0.0434 11769TIP3 OH289929 2.160 9.597 12.458 -0.2427 -0.0297 0.5780 11769TIP3 H189930 2.181 9.542 12.382 -0.6950 -0.1069 0.5018 11769TIP3 H289931 2.097 9.545 12.508 -0.2628 0.1964 0.7893 11770TIP3 OH289932 7.042 9.158 8.122 0.3864 0.2522 -0.0852 11770TIP3 H189933 7.088 9.133 8.202 0.1111 -1.8160 -0.5377 11770TIP3 H289934 7.089 9.114 8.052 -0.8416 0.0269 -0.8048 11771TIP3 OH289935 9.582 7.875 7.664 0.7935 -0.1055 0.0724 11771TIP3 H189936 9.604 7.927 7.587 -0.1844 1.4233 0.7955 11771TIP3 H289937 9.534 7.800 7.629 0.4308 0.5218 -0.8107 11772TIP3 OH289938 2.641 4.688 11.235 -0.3433 -0.7929 -0.1356 11772TIP3 H189939 2.597 4.769 11.261 -0.1717 0.0287 -2.2239 11772TIP3 H289940 2.622 4.679 11.141 1.3694 -2.0736 -0.4114 11773TIP3 OH289941 7.690 2.637 9.046 0.3115 0.5429 -0.5667 11773TIP3 H189942 7.727 2.670 9.128 -1.6212 -1.2918 1.2033 11773TIP3 H289943 7.595 2.650 9.057 -0.3612 -3.2517 -0.6891 11774TIP3 OH289944 7.547 6.869 10.840 0.3349 0.7236 -0.0198 11774TIP3 H189945 7.642 6.874 10.847 0.3158 -0.2062 1.4782 11774TIP3 H289946 7.518 6.960 10.835 1.2657 1.0408 0.1067 11775TIP3 OH289947 9.490 5.414 7.683 -0.2315 0.2463 0.4185 11775TIP3 H189948 9.407 5.366 7.686 0.1955 -0.4779 1.1891 11775TIP3 H289949 9.557 5.348 7.701 0.2870 1.2758 2.7478 11776TIP3 OH289950 10.285 8.441 10.010 0.1608 0.1387 -0.1671 11776TIP3 H189951 10.316 8.488 9.934 1.0753 0.1531 0.1973 11776TIP3 H289952 10.334 8.478 10.083 0.2084 -0.7175 0.2524 11777TIP3 OH289953 4.393 3.586 13.476 0.1547 -0.0332 -0.0577 11777TIP3 H189954 4.365 3.648 13.543 -1.6293 -1.7236 0.8733 11777TIP3 H289955 4.416 3.507 13.525 -3.1464 -2.0412 -1.3790 11778TIP3 OH289956 5.652 5.973 7.362 -0.1503 0.4950 0.0732 11778TIP3 H189957 5.736 5.949 7.399 -0.2401 -0.5686 -0.3745 11778TIP3 H289958 5.672 6.039 7.295 0.4811 -0.5728 -0.8333 11779TIP3 OH289959 8.270 7.423 9.325 -0.0168 -0.3732 -0.4103 11779TIP3 H189960 8.214 7.474 9.384 0.3222 -1.1576 0.6114 11779TIP3 H289961 8.225 7.428 9.240 -1.0922 -0.1220 0.1481 11780TIP3 OH289962 9.632 9.894 8.846 0.7510 0.4175 0.6775 11780TIP3 H189963 9.550 9.867 8.804 2.2479 -2.3552 -0.7224 11780TIP3 H289964 9.636 9.842 8.926 1.2094 0.4336 0.6647 11781TIP3 OH289965 8.235 4.958 9.919 -0.1547 0.5790 -0.4025 11781TIP3 H189966 8.258 5.028 9.858 1.2465 0.0491 -0.5083 11781TIP3 H289967 8.156 4.918 9.881 0.6558 0.2970 -1.8472 11782TIP3 OH289968 6.078 3.173 8.338 0.2433 -0.0212 -0.1077 11782TIP3 H189969 6.155 3.120 8.316 -0.5112 -0.3384 -2.1795 11782TIP3 H289970 6.093 3.200 8.429 1.6586 -2.0243 0.3245 11783TIP3 OH289971 5.491 2.931 12.267 -0.5145 0.3048 -0.0365 11783TIP3 H189972 5.440 3.010 12.249 0.7694 1.5447 1.3966 11783TIP3 H289973 5.558 2.929 12.199 -1.5602 -0.5358 -1.0778 11784TIP3 OH289974 7.525 0.408 8.064 0.0365 -0.0346 -0.2937 11784TIP3 H189975 7.471 0.487 8.051 2.0656 1.4041 -0.4219 11784TIP3 H289976 7.550 0.382 7.975 0.5142 0.0157 -0.1756 11785TIP3 OH289977 2.779 10.271 12.160 -0.0450 -0.5709 -0.1395 11785TIP3 H189978 2.796 10.284 12.253 0.2381 -0.1109 -0.2499 11785TIP3 H289979 2.706 10.329 12.140 0.3405 -0.1454 -0.3456 11786TIP3 OH289980 4.238 1.209 12.778 -0.2803 0.7432 -0.0687 11786TIP3 H189981 4.238 1.218 12.683 -0.2484 -0.4999 -0.2001 11786TIP3 H289982 4.297 1.278 12.808 -0.3806 1.2267 -0.9293 11787TIP3 OH289983 3.957 7.379 14.984 0.0353 -0.5840 -0.1263 11787TIP3 H189984 3.900 7.454 15.000 0.3281 -0.3910 0.0250 11787TIP3 H289985 3.906 7.322 14.926 -1.1183 -1.4065 1.6221 11788TIP3 OH289986 10.239 5.187 7.852 -0.3678 0.3354 0.0410 11788TIP3 H189987 10.306 5.216 7.789 -0.7735 0.4596 -0.3405 11788TIP3 H289988 10.233 5.259 7.914 -3.4717 2.5693 -2.5245 11789TIP3 OH289989 5.323 2.522 13.819 0.6000 -0.0708 0.0119 11789TIP3 H189990 5.326 2.436 13.862 -0.3636 -0.7420 -1.2201 11789TIP3 H289991 5.313 2.584 13.892 -1.1277 -1.1875 0.7952 11790TIP3 OH289992 9.061 7.796 13.957 0.6391 -0.2625 -0.3769 11790TIP3 H189993 8.985 7.741 13.974 0.2999 0.2422 -0.2387 11790TIP3 H289994 9.135 7.744 13.987 0.1383 0.2929 2.1176 11791TIP3 OH289995 9.701 10.676 12.040 0.0605 -0.2040 0.9113 11791TIP3 H189996 9.678 10.694 11.949 -0.1491 -2.2187 0.5210 11791TIP3 H289997 9.624 10.701 12.091 0.3263 1.3039 0.6091 11792TIP3 OH289998 8.630 10.522 11.403 -0.4189 0.4708 -0.0850 11792TIP3 H189999 8.581 10.547 11.325 0.1965 0.8167 -0.3738 11792TIP3 H290000 8.589 10.571 11.474 -1.4375 -0.3939 -0.0605 11793TIP3 OH290001 3.412 5.934 12.683 0.6104 0.7418 0.3372 11793TIP3 H190002 3.355 5.984 12.625 1.6445 -0.2890 -1.6923 11793TIP3 H290003 3.476 5.997 12.716 -0.6856 1.5713 1.3359 11794TIP3 OH290004 9.641 6.962 9.150 -0.3434 0.2371 -0.0811 11794TIP3 H190005 9.727 6.995 9.179 -0.9992 -0.5023 3.0993 11794TIP3 H290006 9.631 6.996 9.062 2.4963 1.7495 0.0576 11795TIP3 OH290007 9.958 8.648 9.589 0.5389 0.0959 -0.1156 11795TIP3 H190008 9.957 8.740 9.561 2.8171 0.9195 2.0886 11795TIP3 H290009 9.984 8.652 9.681 -0.8574 -2.7108 0.4917 11796TIP3 OH290010 2.368 0.610 10.331 -0.0697 0.1828 0.1414 11796TIP3 H190011 2.402 0.591 10.418 -0.7443 -2.3148 -0.0607 11796TIP3 H290012 2.413 0.548 10.273 -0.0748 1.3801 -1.2044 11797TIP3 OH290013 10.960 4.253 11.198 -0.0204 0.3240 0.2534 11797TIP3 H190014 10.999 4.307 11.129 -0.3489 1.7706 1.1492 11797TIP3 H290015 11.017 4.176 11.203 0.9265 0.9475 -0.5408 11798TIP3 OH290016 5.709 4.048 11.758 -0.3958 0.3292 -0.1494 11798TIP3 H190017 5.705 4.063 11.852 1.8026 -0.5667 0.1417 11798TIP3 H290018 5.800 4.068 11.734 -0.2487 -1.7120 -1.6204 11799TIP3 OH290019 11.349 0.815 8.351 0.2072 -0.2767 -0.0622 11799TIP3 H190020 11.320 0.738 8.301 0.4122 0.7040 -1.7665 11799TIP3 H290021 11.367 0.781 8.439 -0.5339 -2.0005 -0.5335 11800TIP3 OH290022 7.145 10.887 11.973 -0.4489 0.0030 -0.5728 11800TIP3 H190023 7.158 10.937 11.892 -1.9766 -0.4280 -1.1292 11800TIP3 H290024 7.142 10.796 11.943 1.1132 -0.3568 0.2730 11801TIP3 OH290025 1.210 0.273 10.450 -0.8684 0.3431 -0.7234 11801TIP3 H190026 1.245 0.217 10.520 -0.2227 -0.1733 -1.4337 11801TIP3 H290027 1.242 0.361 10.471 -0.3511 0.1237 -0.5748 11802TIP3 OH290028 8.563 5.075 11.998 0.1930 -0.4031 0.0857 11802TIP3 H190029 8.555 5.154 12.051 1.1330 -0.0603 -0.2634 11802TIP3 H290030 8.656 5.052 12.001 0.0574 -1.0750 -0.4129 11803TIP3 OH290031 0.762 0.766 12.438 -0.2061 0.4667 0.0321 11803TIP3 H190032 0.708 0.723 12.372 -0.0222 0.7546 -0.3091 11803TIP3 H290033 0.702 0.825 12.483 -0.3862 0.0921 0.2881 11804TIP3 OH290034 1.842 10.617 14.252 -0.3128 0.3171 -0.0626 11804TIP3 H190035 1.831 10.712 14.248 0.6078 0.3910 -2.8881 11804TIP3 H290036 1.764 10.586 14.298 -0.7482 2.4065 0.7056 11805TIP3 OH290037 10.143 1.429 8.106 -0.1790 -0.1465 -0.1324 11805TIP3 H190038 10.107 1.516 8.123 0.1312 0.4786 -2.3984 11805TIP3 H290039 10.233 1.434 8.138 0.1411 0.7179 -1.0904 11806TIP3 OH290040 7.735 9.534 14.250 0.0362 -0.0038 1.1651 11806TIP3 H190041 7.656 9.560 14.297 0.2546 0.5894 1.2114 11806TIP3 H290042 7.805 9.546 14.314 0.0689 -1.3646 1.4094 11807TIP3 OH290043 9.755 4.008 10.151 -0.0064 0.4830 0.1156 11807TIP3 H190044 9.680 4.028 10.207 -1.2841 0.6684 -1.5725 11807TIP3 H290045 9.768 3.914 10.160 -1.0018 0.3023 -0.2180 11808TIP3 OH290046 6.381 4.852 7.905 -0.2239 -0.0116 -0.5431 11808TIP3 H190047 6.466 4.811 7.892 0.8214 1.5474 0.9465 11808TIP3 H290048 6.359 4.891 7.821 0.6752 -0.2023 -0.8743 11809TIP3 OH290049 4.537 3.310 9.540 -0.2472 -0.1266 -0.4032 11809TIP3 H190050 4.569 3.400 9.540 -0.0410 -0.1852 0.8308 11809TIP3 H290051 4.451 3.315 9.583 0.7511 -0.8172 1.8088 11810TIP3 OH290052 3.034 0.004 12.270 -0.3534 0.0019 -0.4140 11810TIP3 H190053 3.113 0.052 12.293 -0.4314 -0.4934 0.9376 11810TIP3 H290054 2.975 0.070 12.235 0.6092 0.3941 -1.3609 11811TIP3 OH290055 10.742 11.235 9.440 -0.0012 -0.0316 -0.1651 11811TIP3 H190056 10.804 11.244 9.368 -1.0382 0.7326 -0.9876 11811TIP3 H290057 10.700 11.321 9.446 -0.4613 -0.3120 0.8599 11812TIP3 OH290058 4.195 0.147 8.793 -0.1113 0.2194 -0.2584 11812TIP3 H190059 4.109 0.166 8.757 -0.5615 1.2065 1.2363 11812TIP3 H290060 4.255 0.205 8.746 -0.4980 0.6384 -0.2362 11813TIP3 OH290061 11.514 1.280 12.509 -0.5966 0.2020 0.2209 11813TIP3 H190062 11.555 1.204 12.469 -1.1126 -0.1993 0.4497 11813TIP3 H290063 11.512 1.260 12.602 -0.2302 0.7391 0.3490 11814TIP3 OH290064 1.339 7.587 9.507 0.2823 0.2624 0.3522 11814TIP3 H190065 1.356 7.591 9.413 -1.5750 0.5586 0.0083 11814TIP3 H290066 1.268 7.523 9.517 0.0737 0.6425 1.4997 11815TIP3 OH290067 4.598 2.081 11.471 0.7034 -0.0862 -0.4767 11815TIP3 H190068 4.639 2.158 11.432 1.2719 -0.6465 -0.9814 11815TIP3 H290069 4.536 2.118 11.535 0.6867 0.7981 -0.9826 11816TIP3 OH290070 7.928 9.879 10.073 -0.0425 -0.4413 -0.0195 11816TIP3 H190071 7.856 9.942 10.077 -0.1086 -0.4366 -0.9473 11816TIP3 H290072 7.941 9.864 9.979 1.5397 -0.0155 0.1042 11817TIP3 OH290073 9.039 8.547 7.391 0.1791 -0.4798 0.0510 11817TIP3 H190074 9.130 8.525 7.370 0.6448 -0.0184 1.4701 11817TIP3 H290075 9.041 8.640 7.411 -0.7877 -0.2658 -0.7546 11818TIP3 OH290076 4.389 1.584 8.474 0.2595 0.0473 -0.1913 11818TIP3 H190077 4.341 1.594 8.556 0.5942 -0.7270 0.1064 11818TIP3 H290078 4.458 1.650 8.478 -0.4259 0.7850 -0.3706 11819TIP3 OH290079 0.123 5.647 13.085 -0.1536 -0.1411 -0.5257 11819TIP3 H190080 0.072 5.609 13.156 1.5740 -2.8555 -0.5764 11819TIP3 H290081 0.081 5.615 13.005 -0.9025 1.2311 -0.6961 11820TIP3 OH290082 7.629 6.856 9.948 0.1833 0.1474 -0.1827 11820TIP3 H190083 7.559 6.806 9.907 -0.2411 0.4307 0.1819 11820TIP3 H290084 7.586 6.902 10.021 0.5089 1.2157 -0.6392 11821TIP3 OH290085 9.579 1.115 8.558 -0.0382 0.5297 0.3764 11821TIP3 H190086 9.506 1.083 8.505 -0.4995 -0.9938 1.8525 11821TIP3 H290087 9.542 1.185 8.610 -1.0488 -1.4043 2.4512 11822TIP3 OH290088 1.898 10.604 13.478 0.3994 0.3543 0.3566 11822TIP3 H190089 1.936 10.644 13.556 0.1756 -0.5925 0.9659 11822TIP3 H290090 1.924 10.512 13.482 -1.4225 -0.1911 0.4809 11823TIP3 OH290091 10.149 9.731 11.708 -0.3072 0.4832 0.1230 11823TIP3 H190092 10.102 9.670 11.765 -1.0522 0.3889 -0.5816 11823TIP3 H290093 10.182 9.798 11.768 -1.4207 0.6041 0.6215 11824TIP3 OH290094 4.943 5.574 14.431 0.0974 -0.2028 0.0923 11824TIP3 H190095 4.973 5.607 14.516 -0.1423 -0.7470 0.3910 11824TIP3 H290096 4.925 5.654 14.380 1.3723 0.1290 0.1375 11825TIP3 OH290097 10.559 8.838 7.836 0.5116 0.0492 -0.0975 11825TIP3 H190098 10.500 8.896 7.884 -0.7699 -0.1841 -1.3307 11825TIP3 H290099 10.502 8.787 7.779 1.7835 -1.1720 -0.3357 11826TIP3 OH290100 3.108 4.948 12.655 -0.0202 0.7487 0.8281 11826TIP3 H190101 3.107 4.920 12.563 -2.1144 -0.7734 1.2297 11826TIP3 H290102 3.120 4.866 12.704 -0.8480 1.2792 1.9462 11827TIP3 OH290103 1.488 2.144 14.594 -0.2754 -0.3499 -0.0235 11827TIP3 H190104 1.422 2.197 14.639 -0.0775 -1.1314 1.2338 11827TIP3 H290105 1.503 2.190 14.511 -2.6210 -0.3232 -0.5019 11828TIP3 OH290106 4.541 6.681 11.835 0.1154 -0.4027 -0.2055 11828TIP3 H190107 4.622 6.632 11.820 0.0636 -0.7325 0.5658 11828TIP3 H290108 4.477 6.614 11.861 -0.6966 -0.2972 -1.7861 11829TIP3 OH290109 6.738 2.091 11.214 0.4558 0.4828 -0.1314 11829TIP3 H190110 6.830 2.107 11.193 0.1580 1.4578 -0.8002 11829TIP3 H290111 6.698 2.178 11.215 -0.4467 0.0805 0.2144 11830TIP3 OH290112 0.370 2.938 7.604 -0.0027 -0.2093 -0.8842 11830TIP3 H190113 0.407 2.886 7.532 -1.7731 -0.5944 -1.5847 11830TIP3 H290114 0.353 2.874 7.673 0.3717 -0.0774 -0.6660 11831TIP3 OH290115 0.137 5.286 14.161 0.3653 0.0845 -0.1668 11831TIP3 H190116 0.205 5.226 14.192 -0.2893 -1.1189 -0.9969 11831TIP3 H290117 0.123 5.345 14.235 1.0984 -0.7200 0.6494 11832TIP3 OH290118 8.227 10.348 12.099 0.1896 -0.4678 -0.1138 11832TIP3 H190119 8.245 10.305 12.183 1.6468 1.3077 0.5575 11832TIP3 H290120 8.207 10.439 12.123 1.2416 0.2215 -1.7015 11833TIP3 OH290121 2.637 5.752 13.898 -0.5338 0.3898 -0.1596 11833TIP3 H190122 2.711 5.700 13.930 0.1466 0.5099 -1.4547 11833TIP3 H290123 2.633 5.732 13.804 -1.4896 1.1928 -0.3051 11834TIP3 OH290124 8.163 1.789 14.801 0.5019 -0.0690 0.1740 11834TIP3 H190125 8.173 1.854 14.870 0.0701 2.0810 -1.6858 11834TIP3 H290126 8.068 1.783 14.787 0.6154 0.0035 -0.6689 11835TIP3 OH290127 2.994 0.437 7.620 0.3893 -0.2409 0.3984 11835TIP3 H190128 3.082 0.465 7.644 0.4241 0.7770 -0.7918 11835TIP3 H290129 2.996 0.342 7.627 1.3434 -0.1820 1.1280 11836TIP3 OH290130 0.874 2.896 11.493 -0.0456 -0.1134 -0.4271 11836TIP3 H190131 0.887 2.957 11.566 1.3217 -2.1341 1.1207 11836TIP3 H290132 0.788 2.858 11.509 0.6956 -1.3446 0.8171 11837TIP3 OH290133 9.950 7.535 11.731 0.1518 0.0118 -0.4480 11837TIP3 H190134 9.899 7.494 11.661 0.9756 -2.3797 0.2471 11837TIP3 H290135 9.889 7.541 11.805 -1.1875 3.9438 -1.6452 11838TIP3 OH290136 2.575 1.107 10.083 0.1729 0.2439 0.5712 11838TIP3 H190137 2.609 1.123 10.171 -0.2000 -1.4473 1.0501 11838TIP3 H290138 2.639 1.049 10.042 -0.6036 -0.5009 0.4004 11839TIP3 OH290139 1.196 11.359 10.738 0.5439 -0.3022 0.2905 11839TIP3 H190140 1.278 11.384 10.694 -0.3438 -0.0778 -1.3156 11839TIP3 H290141 1.175 11.433 10.794 1.7578 -0.6290 1.2078 11840TIP3 OH290142 10.204 2.476 13.175 0.4832 0.1783 -0.7049 11840TIP3 H190143 10.280 2.434 13.135 -0.4396 -0.9597 -1.3388 11840TIP3 H290144 10.228 2.489 13.266 1.3448 -0.4224 -0.8353 11841TIP3 OH290145 8.820 8.167 14.163 -0.5185 -0.0870 0.1266 11841TIP3 H190146 8.896 8.199 14.115 -1.0691 1.3666 0.1700 11841TIP3 H290147 8.847 8.169 14.255 -0.0285 -1.2870 0.0285 11842TIP3 OH290148 10.340 7.391 11.251 0.0520 -0.6596 0.8350 11842TIP3 H190149 10.282 7.323 11.217 -0.3638 -0.5969 1.4031 11842TIP3 H290150 10.418 7.387 11.196 -0.3711 -0.9471 0.2520 11843TIP3 OH290151 2.520 5.460 11.638 0.5054 0.7557 0.0448 11843TIP3 H190152 2.521 5.505 11.722 3.2225 -0.0345 0.5300 11843TIP3 H290153 2.559 5.523 11.577 -0.5446 0.9604 -0.4323 11844TIP3 OH290154 2.394 5.592 8.698 -0.1907 0.0702 -0.2103 11844TIP3 H190155 2.427 5.553 8.617 -0.1349 1.0319 -0.6642 11844TIP3 H290156 2.351 5.673 8.670 -0.8125 0.0443 0.6444 11845TIP3 OH290157 7.949 6.448 11.732 0.7192 -0.3365 0.4296 11845TIP3 H190158 7.899 6.396 11.795 0.8631 0.3711 1.1471 11845TIP3 H290159 8.040 6.439 11.762 1.2122 -2.4010 -1.4156 11846TIP3 OH290160 4.842 8.666 10.662 0.7598 -1.0261 -0.8045 11846TIP3 H190161 4.816 8.609 10.590 1.6327 0.1400 -2.0959 11846TIP3 H290162 4.852 8.753 10.622 2.0546 -0.5066 0.5427 11847TIP3 OH290163 9.108 4.783 7.628 -0.3999 -0.4148 -0.4717 11847TIP3 H190164 9.171 4.813 7.693 -0.2008 -0.9076 -0.4282 11847TIP3 H290165 9.081 4.862 7.581 0.8077 -0.2867 -0.9913 11848TIP3 OH290166 3.091 2.112 9.697 -0.2732 -0.1550 -0.1674 11848TIP3 H190167 3.037 2.049 9.650 -0.0744 0.5609 -1.4173 11848TIP3 H290168 3.028 2.166 9.746 -0.5180 -0.6617 0.0768 11849TIP3 OH290169 4.988 4.222 14.374 -0.2682 0.2521 -0.3374 11849TIP3 H190170 4.948 4.281 14.310 -2.3812 -0.2864 0.4242 11849TIP3 H290171 5.067 4.269 14.402 -0.8301 1.8151 -1.2109 11850TIP3 OH290172 3.432 1.144 8.227 0.1772 -0.7445 0.2425 11850TIP3 H190173 3.471 1.232 8.230 -0.8184 -0.2999 2.6681 11850TIP3 H290174 3.366 1.150 8.158 -0.7654 0.8790 1.2029 11851TIP3 OH290175 9.192 0.958 11.255 0.3750 -0.4939 0.2336 11851TIP3 H190176 9.133 0.883 11.265 0.6226 -1.0925 -2.2207 11851TIP3 H290177 9.261 0.926 11.197 0.8558 1.4404 -0.3216 11852TIP3 OH290178 10.479 8.151 9.902 -0.1655 0.0760 0.6836 11852TIP3 H190179 10.399 8.147 9.955 -1.4435 3.2959 -0.7266 11852TIP3 H290180 10.538 8.206 9.953 0.1751 -0.1733 0.5616 11853TIP3 OH290181 7.345 1.050 13.989 0.1619 -0.2488 0.6540 11853TIP3 H190182 7.439 1.038 13.977 -0.0692 -1.2922 -0.2805 11853TIP3 H290183 7.308 0.963 13.973 -1.0842 0.4675 -0.5096 11854TIP3 OH290184 2.168 6.624 10.367 0.1364 0.1525 0.0405 11854TIP3 H190185 2.145 6.532 10.358 3.4560 -0.8225 0.4957 11854TIP3 H290186 2.215 6.629 10.450 -1.0506 2.5726 0.6800 11855TIP3 OH290187 7.317 4.077 9.972 -0.1916 0.5122 -0.0829 11855TIP3 H190188 7.240 4.060 9.918 0.2709 -1.7460 -0.1414 11855TIP3 H290189 7.291 4.050 10.061 0.5151 -0.3606 -0.1206 11856TIP3 OH290190 5.303 0.840 9.587 0.1402 0.0196 -0.2671 11856TIP3 H190191 5.265 0.838 9.675 2.5041 0.0038 0.8120 11856TIP3 H290192 5.280 0.927 9.553 -1.6996 -0.3651 -0.1033 11857TIP3 OH290193 5.287 10.517 9.566 0.3919 0.1309 0.5652 11857TIP3 H190194 5.226 10.512 9.640 0.9693 0.1999 1.0560 11857TIP3 H290195 5.238 10.562 9.497 0.1491 0.9354 1.2382 11858TIP3 OH290196 0.484 6.013 13.732 -0.3745 0.1550 -0.6170 11858TIP3 H190197 0.468 6.012 13.826 0.7344 -1.3752 -0.4160 11858TIP3 H290198 0.540 6.089 13.718 1.8766 -1.2242 0.4304 11859TIP3 OH290199 4.442 10.306 11.725 -0.1218 -0.3140 -0.5888 11859TIP3 H190200 4.478 10.313 11.813 1.2051 -1.9506 -0.9645 11859TIP3 H290201 4.425 10.397 11.699 -0.4800 0.1982 1.2973 11860TIP3 OH290202 6.066 0.467 8.000 0.0312 -0.2334 0.1214 11860TIP3 H190203 6.045 0.385 8.045 -1.0655 0.5744 1.1124 11860TIP3 H290204 6.161 0.462 7.987 0.2238 -0.9900 1.5375 11861TIP3 OH290205 11.388 4.802 11.327 0.7441 0.2859 0.3326 11861TIP3 H190206 11.375 4.708 11.312 -2.5906 0.7874 -0.5994 11861TIP3 H290207 11.412 4.836 11.241 -0.2362 0.5696 0.1609 11862TIP3 OH290208 5.420 5.710 15.172 -0.2808 0.2111 0.2890 11862TIP3 H190209 5.405 5.802 15.151 2.8709 0.7802 -0.0682 11862TIP3 H290210 5.445 5.670 15.089 0.1733 -0.4899 0.7504 11863TIP3 OH290211 8.955 1.143 12.077 -0.1331 0.7976 -0.0300 11863TIP3 H190212 8.905 1.068 12.044 -0.0614 1.0077 -0.6296 11863TIP3 H290213 9.021 1.104 12.134 1.3192 0.1566 -2.0103 11864TIP3 OH290214 2.245 3.154 14.384 -0.0269 0.2893 0.4751 11864TIP3 H190215 2.240 3.215 14.457 2.7599 -1.6310 2.5050 11864TIP3 H290216 2.318 3.185 14.331 0.2519 -0.2637 0.5261 11865TIP3 OH290217 5.727 7.198 12.457 -0.4372 -0.1418 0.1857 11865TIP3 H190218 5.738 7.136 12.529 2.7190 -1.9242 -1.6067 11865TIP3 H290219 5.646 7.170 12.414 -0.0571 -1.8713 0.5051 11866TIP3 OH290220 3.366 8.730 13.918 0.0810 0.2166 -0.1000 11866TIP3 H190221 3.311 8.657 13.890 -0.8189 1.1930 -1.0146 11866TIP3 H290222 3.400 8.767 13.836 0.2523 1.0156 0.3233 11867TIP3 OH290223 4.096 0.744 14.142 -0.6584 0.3293 -0.2809 11867TIP3 H190224 4.191 0.752 14.151 -0.5188 0.4298 -1.5943 11867TIP3 H290225 4.062 0.770 14.228 0.5378 -0.9003 0.6121 11868TIP3 OH290226 2.035 6.279 14.767 -0.3721 0.4745 -0.1128 11868TIP3 H190227 1.974 6.207 14.751 0.1581 0.0845 -0.4512 11868TIP3 H290228 2.022 6.302 14.859 0.2546 -0.8398 0.3415 11869TIP3 OH290229 4.970 7.524 9.719 0.3852 -0.0742 -0.1034 11869TIP3 H190230 4.932 7.439 9.742 0.1392 0.2429 0.6680 11869TIP3 H290231 4.898 7.572 9.677 0.2141 0.1487 0.4373 11870TIP3 OH290232 7.506 5.209 11.828 -0.6253 -0.5286 0.0961 11870TIP3 H190233 7.553 5.126 11.840 -1.9470 -1.5735 -1.5418 11870TIP3 H290234 7.509 5.226 11.734 -0.3176 1.3685 0.3997 11871TIP3 OH290235 11.149 3.516 10.334 -0.1646 0.2974 0.2277 11871TIP3 H190236 11.082 3.562 10.283 0.1942 1.2551 0.5975 11871TIP3 H290237 11.099 3.469 10.402 -0.4110 2.1717 1.4138 11872TIP3 OH290238 6.356 7.927 14.398 0.2101 -0.3469 -0.1007 11872TIP3 H190239 6.420 7.984 14.354 0.2851 -0.2825 0.0935 11872TIP3 H290240 6.319 7.875 14.327 0.6712 -0.5750 -0.1788 11873TIP3 OH290241 8.323 6.763 12.159 -0.3595 0.1406 0.0311 11873TIP3 H190242 8.347 6.816 12.083 0.3485 -0.7411 -0.3753 11873TIP3 H290243 8.389 6.694 12.163 -0.8334 -0.2853 0.9894 11874TIP3 OH290244 7.857 3.265 14.099 0.0647 -0.0824 0.3004 11874TIP3 H190245 7.941 3.244 14.058 -1.0422 -1.5370 -1.3543 11874TIP3 H290246 7.804 3.302 14.028 -0.7618 0.6925 1.2911 11875TIP3 OH290247 7.012 0.961 7.381 0.4822 -0.1300 -0.4307 11875TIP3 H190248 6.970 1.012 7.450 2.9371 -1.5412 2.3242 11875TIP3 H290249 7.101 0.997 7.375 0.5465 -0.4830 -2.4621 11876TIP3 OH290250 6.393 7.857 8.173 -0.0857 0.6095 0.5589 11876TIP3 H190251 6.392 7.855 8.077 -0.4352 0.3411 0.5672 11876TIP3 H290252 6.425 7.771 8.198 0.2988 0.7865 0.6811 11877TIP3 OH290253 6.937 5.317 9.033 0.0703 -0.7981 0.3546 11877TIP3 H190254 6.847 5.321 9.067 -0.0855 -1.8300 0.0949 11877TIP3 H290255 6.939 5.384 8.964 -0.6324 -1.0523 0.0797 11878TIP3 OH290256 4.401 11.107 14.286 -0.2797 0.1628 -0.2068 11878TIP3 H190257 4.411 11.057 14.367 -1.4321 0.1959 -0.0247 11878TIP3 H290258 4.422 11.197 14.311 3.4282 -0.3666 -0.8973 11879TIP3 OH290259 9.832 6.073 11.299 -0.1486 -0.1362 0.3882 11879TIP3 H190260 9.920 6.083 11.263 0.2451 -1.5234 0.8980 11879TIP3 H290261 9.795 6.161 11.296 1.7350 0.7473 1.4020 11880TIP3 OH290262 2.348 7.148 12.600 -0.8744 -0.1918 -0.5028 11880TIP3 H190263 2.314 7.227 12.558 1.1022 1.2207 0.3724 11880TIP3 H290264 2.440 7.168 12.616 -0.7826 -1.9398 1.5152 11881TIP3 OH290265 9.507 8.840 21.024 -0.0991 0.2354 0.1315 11881TIP3 H190266 9.569 8.834 20.952 -1.1723 1.0321 -0.9040 11881TIP3 H290267 9.506 8.752 21.062 0.7127 -0.1190 -0.6242 11882TIP3 OH290268 4.137 4.504 11.879 -0.4063 -0.2208 0.1864 11882TIP3 H190269 4.129 4.409 11.891 2.6150 -0.3880 2.0639 11882TIP3 H290270 4.219 4.515 11.831 -1.8313 1.4428 -2.0374 11883TIP3 OH290271 6.587 5.268 11.236 0.1620 -0.4866 -0.1453 11883TIP3 H190272 6.625 5.351 11.265 -0.8278 -0.8909 2.5910 11883TIP3 H290273 6.587 5.274 11.141 3.0504 1.3043 -0.1772 11884TIP3 OH290274 5.435 11.464 7.090 -0.1031 -0.0951 0.7255 11884TIP3 H190275 5.360 11.425 7.135 -0.4624 -0.5394 -0.2155 11884TIP3 H290276 5.436 11.420 7.004 0.8286 0.3905 0.4790 11885TIP3 OH290277 4.196 7.833 13.287 0.4940 0.2748 -0.6762 11885TIP3 H190278 4.242 7.916 13.294 -0.1637 0.6673 -0.9179 11885TIP3 H290279 4.260 7.774 13.247 1.2493 0.4241 0.2730 11886TIP3 OH290280 1.381 5.217 13.471 0.1565 0.1995 -0.1030 11886TIP3 H190281 1.299 5.180 13.438 0.8382 -2.3695 0.8334 11886TIP3 H290282 1.449 5.166 13.426 1.1876 0.6394 0.9295 11887TIP3 OH290283 1.288 10.843 2.870 0.6197 0.0725 -0.0806 11887TIP3 H190284 1.202 10.842 2.914 -0.1130 -0.0830 -1.4579 11887TIP3 H290285 1.316 10.934 2.874 0.6085 0.0443 0.7854 11888TIP3 OH290286 6.531 1.736 10.797 -0.3459 0.2956 -0.2854 11888TIP3 H190287 6.581 1.802 10.845 -0.4431 -0.8884 1.5241 11888TIP3 H290288 6.597 1.677 10.760 -0.3283 -0.3598 0.7589 11889TIP3 OH290289 3.679 5.943 9.550 -0.7685 -0.1839 -0.2573 11889TIP3 H190290 3.747 5.950 9.616 -0.1765 1.1871 -0.9650 11889TIP3 H290291 3.694 5.858 9.508 0.8607 0.3362 -0.7701 11890TIP3 OH290292 6.347 1.442 8.133 -0.3085 0.3157 0.7643 11890TIP3 H190293 6.348 1.469 8.225 -1.9912 -1.2232 1.2832 11890TIP3 H290294 6.257 1.414 8.117 0.1655 -0.2857 -1.1179 11891TIP3 OH290295 9.393 4.838 8.728 -0.0269 -0.3008 0.6097 11891TIP3 H190296 9.388 4.745 8.705 -1.0993 -0.2869 0.7320 11891TIP3 H290297 9.363 4.884 8.649 1.7527 0.0281 0.0778 11892TIP3 OH290298 7.849 3.888 8.902 0.2662 -0.2874 0.2536 11892TIP3 H190299 7.838 3.848 8.816 0.6280 -0.3887 0.2522 11892TIP3 H290300 7.943 3.886 8.917 0.1519 -0.8600 0.9349 11893TIP3 OH290301 0.428 8.725 8.828 -0.0926 0.0359 0.1171 11893TIP3 H190302 0.375 8.730 8.749 -0.7500 -1.5430 0.4224 11893TIP3 H290303 0.389 8.791 8.887 0.3415 1.1461 -0.8020 11894TIP3 OH290304 9.084 8.011 10.984 0.2735 -0.4435 -0.1064 11894TIP3 H190305 9.027 7.976 11.052 -1.5472 0.2680 -1.1901 11894TIP3 H290306 9.055 7.968 10.904 -0.8161 2.0624 -1.1693 11895TIP3 OH290307 1.756 3.227 10.378 -0.5801 0.1304 0.0303 11895TIP3 H190308 1.762 3.292 10.308 2.1014 -0.0211 0.0316 11895TIP3 H290309 1.707 3.154 10.340 -0.7397 0.8019 -1.0623 11896TIP3 OH290310 4.643 1.505 12.048 -0.0442 -0.6009 -0.3120 11896TIP3 H190311 4.647 1.570 11.978 0.9939 -0.9244 -0.5666 11896TIP3 H290312 4.558 1.519 12.089 1.0128 2.3812 1.0896 11897TIP3 OH290313 4.665 1.485 21.369 -0.2260 -0.5879 -0.1692 11897TIP3 H190314 4.745 1.437 21.393 -0.4487 -0.3726 1.0900 11897TIP3 H290315 4.691 1.539 21.295 1.2228 0.5564 1.1023 11898TIP3 OH290316 3.197 2.325 7.909 -0.2083 -0.0949 -0.4953 11898TIP3 H190317 3.163 2.256 7.967 0.8456 -0.8742 -0.7674 11898TIP3 H290318 3.207 2.282 7.824 -1.8153 1.0594 -1.3133 11899TIP3 OH290319 10.793 10.079 14.200 0.1209 -0.4264 -0.1123 11899TIP3 H190320 10.870 10.135 14.211 0.0740 -0.0174 -1.5939 11899TIP3 H290321 10.737 10.099 14.275 0.5438 0.7990 -0.1059 11900TIP3 OH290322 5.840 3.805 8.038 -0.0468 -0.0649 -0.4339 11900TIP3 H190323 5.756 3.758 8.038 -0.3097 0.3732 0.6666 11900TIP3 H290324 5.890 3.764 7.968 -1.3712 -0.0068 -1.4660 11901TIP3 OH290325 2.911 6.918 8.198 -0.9335 -0.0163 0.0471 11901TIP3 H190326 2.976 6.971 8.152 -0.5418 -0.4611 0.0684 11901TIP3 H290327 2.828 6.963 8.185 -0.5075 0.9841 0.6679 11902TIP3 OH290328 9.067 9.765 9.834 0.0201 0.3057 0.1479 11902TIP3 H190329 8.985 9.757 9.882 0.2351 -1.0173 0.3426 11902TIP3 H290330 9.044 9.808 9.752 -0.9613 -0.5114 -0.0230 11903TIP3 OH290331 2.669 4.554 12.596 -0.5816 -0.2613 -0.2664 11903TIP3 H190332 2.693 4.533 12.686 2.6910 -1.0132 -1.1775 11903TIP3 H290333 2.715 4.636 12.577 -1.6807 0.1910 -1.1064 11904TIP3 OH290334 5.435 1.662 13.916 0.1601 -0.4111 0.6202 11904TIP3 H190335 5.395 1.720 13.851 0.6822 1.7243 2.1023 11904TIP3 H290336 5.361 1.627 13.966 -0.1308 -0.6619 0.0236 11905TIP3 OH290337 8.154 6.850 10.715 -0.3156 0.0500 0.5376 11905TIP3 H190338 8.114 6.914 10.773 0.6145 0.2273 1.0057 11905TIP3 H290339 8.166 6.896 10.632 -0.3248 0.2533 0.6489 11906TIP3 OH290340 4.041 11.497 8.604 0.5448 -0.4577 0.3720 11906TIP3 H190341 4.020 11.581 8.645 2.8403 -0.9767 2.8974 11906TIP3 H290342 3.984 11.493 8.527 -3.0914 1.2300 2.7175 11907TIP3 OH290343 7.719 3.402 12.163 0.0392 0.0867 1.0673 11907TIP3 H190344 7.633 3.364 12.182 0.5243 -1.2351 0.6963 11907TIP3 H290345 7.779 3.358 12.222 0.7214 -0.2110 0.1714 11908TIP3 OH290346 1.708 8.982 10.072 -0.3578 -0.4784 -0.1192 11908TIP3 H190347 1.696 8.888 10.086 1.8581 -0.8076 0.0044 11908TIP3 H290348 1.791 8.988 10.024 0.0129 1.4566 0.6878 11909TIP3 OH290349 4.230 9.324 14.041 0.1921 -0.2322 0.1438 11909TIP3 H190350 4.282 9.339 14.119 -0.2475 -0.9606 0.5841 11909TIP3 H290351 4.143 9.358 14.063 -0.2964 -1.6393 0.4657 11910TIP3 OH290352 8.722 1.162 10.108 0.5139 0.0451 0.3729 11910TIP3 H190353 8.717 1.082 10.055 -0.2284 -0.2711 0.9021 11910TIP3 H290354 8.653 1.219 10.072 1.0541 0.4639 -0.0163 11911TIP3 OH290355 0.802 5.614 14.459 0.1640 0.2099 0.3612 11911TIP3 H190356 0.841 5.661 14.533 -1.5644 0.0963 1.4151 11911TIP3 H290357 0.719 5.659 14.443 0.3956 0.0746 -1.3685 11912TIP3 OH290358 10.931 9.679 13.297 -0.6677 -0.3206 -0.1662 11912TIP3 H190359 10.998 9.735 13.336 -1.2271 -0.2266 0.6986 11912TIP3 H290360 10.877 9.652 13.371 -1.4936 -0.5124 -0.8260 11913TIP3 OH290361 1.897 6.086 9.886 -0.0548 -0.6868 0.6395 11913TIP3 H190362 1.959 6.153 9.855 -0.5257 -0.0666 1.0147 11913TIP3 H290363 1.913 6.011 9.828 -0.9083 0.4288 -1.1535 11914TIP3 OH290364 5.608 8.530 14.088 -0.0478 0.5658 0.1874 11914TIP3 H190365 5.562 8.516 14.005 -0.4444 1.7355 0.1961 11914TIP3 H290366 5.689 8.480 14.079 -0.8571 -0.7026 -0.2245 11915TIP3 OH290367 10.870 1.634 10.013 0.5123 -0.2977 0.2881 11915TIP3 H190368 10.902 1.579 10.085 0.8802 -1.3297 -0.6390 11915TIP3 H290369 10.815 1.575 9.961 0.6017 0.3225 -0.5187 11916TIP3 OH290370 9.121 8.630 11.809 -0.0886 0.5751 -0.0787 11916TIP3 H190371 9.150 8.688 11.880 -1.2629 -1.0111 1.8034 11916TIP3 H290372 9.196 8.624 11.750 1.3132 1.1512 1.5750 11917TIP3 OH290373 7.554 8.597 14.147 -0.1128 0.1056 0.6936 11917TIP3 H190374 7.491 8.598 14.075 0.1432 0.1832 0.4691 11917TIP3 H290375 7.637 8.621 14.106 0.2010 -0.6771 0.8477 11918TIP3 OH290376 3.595 5.520 9.234 -0.1034 -0.8379 -0.7953 11918TIP3 H190377 3.667 5.554 9.181 0.5099 0.8677 1.0413 11918TIP3 H290378 3.517 5.558 9.195 0.3610 0.5888 -0.4093 11919TIP3 OH290379 9.098 9.445 13.779 0.0580 0.8159 -0.6721 11919TIP3 H190380 9.008 9.426 13.755 -0.5448 -0.1596 2.0078 11919TIP3 H290381 9.131 9.363 13.816 1.0781 1.9307 1.0286 11920TIP3 OH290382 7.441 9.288 7.196 0.2754 0.4263 -0.0473 11920TIP3 H190383 7.355 9.305 7.236 0.0582 0.3988 -0.5005 11920TIP3 H290384 7.433 9.202 7.156 0.7796 0.0640 0.6064 11921TIP3 OH290385 6.739 9.048 12.990 0.3179 0.2535 -0.3582 11921TIP3 H190386 6.790 8.977 12.949 2.8733 2.6287 -1.6426 11921TIP3 H290387 6.710 9.102 12.916 -1.7868 0.5096 0.5725 11922TIP3 OH290388 0.543 9.083 10.536 0.7132 -0.2271 0.3753 11922TIP3 H190389 0.582 9.167 10.560 0.8697 -0.5654 1.3528 11922TIP3 H290390 0.501 9.052 10.616 0.0962 -0.7805 -0.1485 11923TIP3 OH290391 6.579 3.221 11.710 0.2741 -0.3562 -0.3533 11923TIP3 H190392 6.570 3.278 11.787 0.2791 -0.0710 -0.5625 11923TIP3 H290393 6.673 3.206 11.703 0.1645 -1.7906 0.7130 11924TIP3 OH290394 4.631 1.659 13.072 -0.2511 0.2143 0.3890 11924TIP3 H190395 4.593 1.610 13.145 -1.3986 1.9129 0.9898 11924TIP3 H290396 4.684 1.728 13.114 2.2152 -1.0453 -0.4372 11925TIP3 OH290397 7.541 11.053 8.011 0.5694 -0.0550 -0.2199 11925TIP3 H190398 7.583 11.029 7.929 1.7880 -1.7113 0.7980 11925TIP3 H290399 7.574 11.141 8.030 2.8763 -0.8770 0.0054 11926TIP3 OH290400 2.223 5.208 8.694 -0.1918 -0.1731 0.1072 11926TIP3 H190401 2.291 5.264 8.731 -0.0625 -0.4002 0.2138 11926TIP3 H290402 2.255 5.119 8.708 -1.9724 -0.4675 3.1570 11927TIP3 OH290403 4.447 0.956 14.312 0.0252 -0.0904 0.7949 11927TIP3 H190404 4.413 0.886 14.256 2.6092 -0.2002 -0.7796 11927TIP3 H290405 4.531 0.980 14.274 -0.9271 4.3381 0.8811 11928TIP3 OH290406 6.843 8.628 14.677 -0.3556 0.0583 0.4368 11928TIP3 H190407 6.751 8.629 14.705 -0.4202 -0.0698 0.2317 11928TIP3 H290408 6.851 8.549 14.623 -0.0375 -0.1225 0.7401 11929TIP3 OH290409 7.647 9.060 10.112 -0.2716 0.4390 -0.9234 11929TIP3 H190410 7.585 9.043 10.183 0.6714 -0.8917 -0.3907 11929TIP3 H290411 7.609 9.016 10.036 0.5743 -1.4660 -0.3037 11930TIP3 OH290412 10.320 3.976 10.305 0.1038 -0.0962 0.1481 11930TIP3 H190413 10.321 3.990 10.400 -1.2771 -0.7947 0.2864 11930TIP3 H290414 10.347 4.060 10.268 1.0181 0.0834 1.1563 11931TIP3 OH290415 9.359 3.002 12.668 0.4625 -0.3479 -0.1602 11931TIP3 H190416 9.372 3.029 12.759 -2.3874 0.6141 0.0661 11931TIP3 H290417 9.353 2.907 12.672 1.1087 -0.3734 0.5251 11932TIP3 OH290418 6.337 3.188 12.918 -0.6639 -0.3233 0.7730 11932TIP3 H190419 6.401 3.226 12.978 -1.6951 -0.6061 2.1229 11932TIP3 H290420 6.306 3.262 12.865 -2.4976 0.8052 3.2136 11933TIP3 OH290421 4.998 5.511 14.077 0.1413 0.0145 0.1494 11933TIP3 H190422 5.044 5.479 14.000 0.4120 3.1499 -1.1643 11933TIP3 H290423 5.052 5.485 14.151 1.4194 -0.5699 -0.9582 11934TIP3 OH290424 8.296 6.324 10.458 0.1763 -0.3900 -0.1502 11934TIP3 H190425 8.374 6.372 10.486 -0.5053 0.9662 -0.4952 11934TIP3 H290426 8.275 6.267 10.532 0.5106 0.4676 0.6209 11935TIP3 OH290427 6.298 8.149 11.002 -0.0151 0.0907 0.4060 11935TIP3 H190428 6.293 8.233 10.956 0.3856 -0.4719 -0.7005 11935TIP3 H290429 6.392 8.133 11.012 -0.0345 -1.0936 -1.0621 11936TIP3 OH290430 8.306 9.176 14.032 0.8905 -0.0235 -0.4512 11936TIP3 H190431 8.369 9.231 13.985 0.7576 -0.9331 -1.7358 11936TIP3 H290432 8.355 9.142 14.107 0.5980 2.9049 1.2082 11937TIP3 OH290433 10.171 2.800 9.963 0.6645 -0.0109 -0.2449 11937TIP3 H190434 10.200 2.784 10.053 1.9745 0.4774 -0.5524 11937TIP3 H290435 10.081 2.832 9.972 -0.0467 -2.1134 0.7228 11938TIP3 OH290436 8.870 1.379 7.890 -0.6068 0.7440 -0.3333 11938TIP3 H190437 8.924 1.331 7.827 0.9211 -0.5052 1.7775 11938TIP3 H290438 8.933 1.415 7.953 -2.0368 2.0642 0.4091 11939TIP3 OH290439 3.281 4.957 10.813 0.3154 -0.0468 0.9329 11939TIP3 H190440 3.205 5.011 10.791 1.1815 1.0155 0.4480 11939TIP3 H290441 3.350 5.020 10.833 2.1348 -0.8309 -2.2046 11940TIP3 OH290442 2.387 7.749 14.927 -0.0693 -0.5963 -0.4800 11940TIP3 H190443 2.475 7.711 14.937 0.3810 0.7877 1.2048 11940TIP3 H290444 2.400 7.843 14.934 -1.7224 -0.3730 0.0210 11941TIP3 OH290445 9.496 3.420 14.558 0.2249 -0.3002 0.6934 11941TIP3 H190446 9.579 3.379 14.584 0.0335 -0.3478 1.2337 11941TIP3 H290447 9.429 3.356 14.581 0.1911 -1.5882 -2.4436 11942TIP3 OH290448 6.985 6.013 12.423 -0.0605 0.6881 0.6229 11942TIP3 H190449 6.915 5.969 12.374 0.6030 -1.0068 1.1182 11942TIP3 H290450 7.065 5.990 12.375 0.3383 1.0947 1.0896 11943TIP3 OH290451 2.570 5.998 14.159 -0.0310 -0.5621 -0.4460 11943TIP3 H190452 2.516 5.986 14.237 -0.0531 1.2841 -0.1173 11943TIP3 H290453 2.660 5.998 14.192 -0.0752 1.3321 -0.1766 11944TIP3 OH290454 10.504 8.627 9.441 -0.1701 -0.2541 0.1573 11944TIP3 H190455 10.477 8.692 9.506 -0.3111 -0.7605 0.6104 11944TIP3 H290456 10.590 8.657 9.411 -0.6913 0.7100 -0.4089 11945TIP3 OH290457 3.652 9.303 10.691 -0.5424 -0.2611 -0.0202 11945TIP3 H190458 3.566 9.267 10.710 -0.1211 -0.4386 1.8117 11945TIP3 H290459 3.662 9.295 10.596 -3.1975 1.3119 -0.5298 11946TIP3 OH290460 6.400 4.792 10.706 -0.2154 -0.6903 0.4681 11946TIP3 H190461 6.352 4.806 10.788 -3.1793 -0.9570 -1.0901 11946TIP3 H290462 6.374 4.865 10.651 -0.0446 -1.6712 -0.9656 11947TIP3 OH290463 8.786 1.630 8.131 1.0540 -0.4843 -0.2510 11947TIP3 H190464 8.843 1.553 8.138 -0.1431 -1.7061 -2.6828 11947TIP3 H290465 8.710 1.608 8.185 2.1944 0.5889 1.9237 11948TIP3 OH290466 11.464 0.108 12.578 0.8059 0.4310 -0.0299 11948TIP3 H190467 11.490 0.100 12.670 0.6711 1.8180 0.1536 11948TIP3 H290468 11.484 0.198 12.556 -1.9194 1.0266 -0.4613 11949TIP3 OH290469 5.063 2.534 7.654 0.2317 -0.3198 -0.4036 11949TIP3 H190470 5.092 2.542 7.563 -1.1100 -0.8365 -0.8990 11949TIP3 H290471 5.009 2.454 7.655 0.5395 -0.5282 0.9286 11950TIP3 OH290472 4.691 1.862 11.209 -0.9631 -0.4228 0.1430 11950TIP3 H190473 4.776 1.850 11.168 -1.0235 1.5093 -0.6403 11950TIP3 H290474 4.705 1.930 11.274 -2.0466 0.4868 -0.5366 11951TIP3 OH290475 0.661 5.094 8.149 -0.3695 -0.3595 -0.2354 11951TIP3 H190476 0.574 5.134 8.156 -0.1630 -0.1074 1.0668 11951TIP3 H290477 0.718 5.154 8.197 0.4079 -0.8778 -0.5016 11952TIP3 OH290478 1.424 3.363 9.253 0.1281 -0.4163 0.9196 11952TIP3 H190479 1.346 3.403 9.293 -0.3498 0.6999 -0.9870 11952TIP3 H290480 1.389 3.303 9.187 0.8634 0.2119 -0.0656 11953TIP3 OH290481 7.620 4.718 9.058 0.3236 0.0903 0.1969 11953TIP3 H190482 7.713 4.700 9.072 0.1676 -0.0650 1.0549 11953TIP3 H290483 7.608 4.709 8.963 0.9665 -0.9469 0.1928 11954TIP3 OH290484 9.518 2.858 13.163 -0.0871 -0.1382 -0.2217 11954TIP3 H190485 9.484 2.846 13.252 0.1993 0.1478 -0.0708 11954TIP3 H290486 9.606 2.893 13.176 0.2189 -0.7560 -0.6141 11955TIP3 OH290487 1.068 6.761 14.016 0.4977 -0.2490 0.1744 11955TIP3 H190488 1.018 6.836 13.985 -1.5944 -1.5971 0.0365 11955TIP3 H290489 1.069 6.770 14.111 -0.9843 -0.7159 0.2610 11956TIP3 OH290490 6.372 3.538 11.003 0.4252 -0.0934 -0.3122 11956TIP3 H190491 6.409 3.488 11.076 0.9361 1.4865 0.5687 11956TIP3 H290492 6.325 3.473 10.951 0.6684 -1.3971 1.0121 11957TIP3 OH290493 6.033 6.725 11.206 0.1539 0.0795 0.0562 11957TIP3 H190494 5.998 6.710 11.119 -0.9690 -1.3816 0.7042 11957TIP3 H290495 6.044 6.820 11.213 -0.7342 0.2930 -1.2831 11958TIP3 OH290496 9.715 8.403 11.576 -0.0808 -0.4943 -0.3539 11958TIP3 H190497 9.790 8.346 11.588 2.1129 2.2234 -0.0320 11958TIP3 H290498 9.701 8.443 11.662 0.4467 1.5979 -1.1578 11959TIP3 OH290499 1.282 2.131 14.356 -0.2485 -0.3678 -0.2163 11959TIP3 H190500 1.296 2.037 14.343 -0.4028 -0.1241 -2.5337 11959TIP3 H290501 1.215 2.154 14.292 0.3167 1.4593 -0.1888 11960TIP3 OH290502 2.531 2.948 7.897 0.5005 -0.1528 -0.9124 11960TIP3 H190503 2.529 2.935 7.802 2.0316 1.1158 -1.1735 11960TIP3 H290504 2.602 2.890 7.927 0.3635 -0.1690 -0.6170 11961TIP3 OH290505 5.841 6.203 15.383 0.3277 -0.2391 -1.2720 11961TIP3 H190506 5.931 6.236 15.381 0.9972 -1.8125 0.1330 11961TIP3 H290507 5.823 6.188 15.476 -0.2265 -2.8894 -1.7074 11962TIP3 OH290508 5.946 1.289 8.453 0.7669 0.6606 -0.3020 11962TIP3 H190509 5.995 1.370 8.466 1.6483 0.1315 -0.2647 11962TIP3 H290510 6.008 1.219 8.474 0.4400 -0.0693 -1.6133 11963TIP3 OH290511 8.474 3.902 9.992 -0.3191 0.4667 -0.1498 11963TIP3 H190512 8.535 3.828 9.992 -0.5994 0.2301 -0.1069 11963TIP3 H290513 8.412 3.880 9.922 0.6690 1.5637 -1.4189 11964TIP3 OH290514 1.594 0.417 13.571 -0.0095 -0.4692 -0.6399 11964TIP3 H190515 1.679 0.425 13.613 0.4776 0.0375 -1.6939 11964TIP3 H290516 1.607 0.449 13.482 -1.5703 0.7834 -0.4752 11965TIP3 OH290517 8.044 5.756 11.351 0.3319 -0.1589 0.0366 11965TIP3 H190518 8.114 5.815 11.381 0.0486 0.0574 0.2756 11965TIP3 H290519 7.965 5.791 11.391 -0.0353 0.0522 -0.8474 11966TIP3 OH290520 1.443 2.674 7.710 0.4718 0.0140 -0.1300 11966TIP3 H190521 1.353 2.647 7.697 0.0893 2.0328 -2.2266 11966TIP3 H290522 1.487 2.655 7.627 1.7535 -0.0115 0.5202 11967TIP3 OH290523 5.449 2.957 14.003 0.0521 -0.3890 0.0530 11967TIP3 H190524 5.499 3.035 13.978 -2.3909 0.5078 -2.5898 11967TIP3 H290525 5.488 2.886 13.951 1.0318 -0.5790 1.0053 11968TIP3 OH290526 11.407 0.012 14.246 0.2722 -0.2033 0.5217 11968TIP3 H190527 11.453 0.013 14.162 -0.2713 1.6134 0.2086 11968TIP3 H290528 11.472 -0.018 14.309 1.4430 0.8115 -0.1648 11969TIP3 OH290529 8.157 0.637 9.315 0.1764 0.0309 -0.0956 11969TIP3 H190530 8.082 0.696 9.316 1.3008 1.5454 -0.4843 11969TIP3 H290531 8.148 0.584 9.393 -0.3760 1.4143 0.8151 11970TIP3 OH290532 5.099 2.146 9.421 -0.4078 0.2787 -0.4265 11970TIP3 H190533 5.115 2.056 9.394 -2.5797 0.0453 -1.1493 11970TIP3 H290534 5.142 2.199 9.354 2.4132 -0.1119 0.9471 11971TIP3 OH290535 1.631 8.755 14.641 -0.4840 -0.4367 0.2982 11971TIP3 H190536 1.622 8.681 14.702 -0.5082 -0.4391 0.2918 11971TIP3 H290537 1.646 8.831 14.698 0.4293 -0.5827 0.2725 11972TIP3 OH290538 3.269 4.469 8.804 0.3168 -0.2047 -0.0036 11972TIP3 H190539 3.251 4.527 8.878 0.8653 0.7586 -0.6159 11972TIP3 H290540 3.274 4.527 8.728 -0.0868 -1.1607 -0.7871 11973TIP3 OH290541 10.297 4.662 11.378 -0.1194 0.1918 0.0238 11973TIP3 H190542 10.352 4.615 11.440 -1.2794 1.1159 1.8422 11973TIP3 H290543 10.343 4.744 11.361 0.4013 -0.2397 -0.7012 11974TIP3 OH290544 7.760 0.677 13.102 -0.2786 0.5161 0.1202 11974TIP3 H190545 7.736 0.598 13.053 -0.8674 0.3659 0.6384 11974TIP3 H290546 7.798 0.645 13.183 0.1734 0.7698 0.0141 11975TIP3 OH290547 5.902 7.014 8.985 0.4725 -0.0613 0.0905 11975TIP3 H190548 5.988 7.046 8.959 -0.5642 2.4755 -0.5052 11975TIP3 H290549 5.874 6.957 8.913 0.9596 0.4374 -0.5026 11976TIP3 OH290550 7.095 5.648 8.160 -0.3174 0.0357 -0.3016 11976TIP3 H190551 7.147 5.681 8.234 0.2758 -0.3632 -0.5379 11976TIP3 H290552 7.008 5.635 8.197 -0.6886 2.1597 -0.2603 11977TIP3 OH290553 5.362 10.853 13.863 -0.2439 -0.2818 -0.3824 11977TIP3 H190554 5.285 10.813 13.901 -0.3434 -1.7590 -1.9945 11977TIP3 H290555 5.347 10.947 13.872 -2.8452 -0.4727 -1.7232 11978TIP3 OH290556 3.170 4.368 10.027 -0.4166 0.0637 0.1781 11978TIP3 H190557 3.079 4.353 10.002 -0.4397 1.5486 -0.6947 11978TIP3 H290558 3.172 4.352 10.122 -0.9163 -2.8879 -0.2146 11979TIP3 OH290559 9.898 1.988 9.803 0.2428 -0.2663 0.0039 11979TIP3 H190560 9.907 1.893 9.797 2.5872 -0.0738 -0.4729 11979TIP3 H290561 9.922 2.019 9.716 1.5979 0.8682 0.7524 11980TIP3 OH290562 4.106 3.786 15.037 -0.2669 0.0645 0.6001 11980TIP3 H190563 4.193 3.758 15.067 -0.8133 -1.5718 0.7887 11980TIP3 H290564 4.123 3.864 14.984 1.3516 -0.3908 0.3770 11981TIP3 OH290565 4.274 4.529 9.015 0.0819 0.1736 0.4366 11981TIP3 H190566 4.216 4.453 9.011 -1.3955 1.2725 0.4160 11981TIP3 H290567 4.312 4.525 9.103 -0.2985 -0.3519 0.5830 11982TIP3 OH290568 9.483 0.348 8.563 -0.2255 0.1859 -0.2882 11982TIP3 H190569 9.401 0.394 8.576 -0.6475 0.2195 -2.5552 11982TIP3 H290570 9.523 0.391 8.487 1.4491 -0.4173 0.1961 11983TIP3 OH290571 2.095 0.768 12.788 0.7373 0.9235 0.3586 11983TIP3 H190572 2.128 0.841 12.841 1.4754 1.8864 -1.3504 11983TIP3 H290573 2.171 0.736 12.740 0.6113 -1.5559 1.6330 11984TIP3 OH290574 6.698 10.418 10.274 -0.2318 0.1195 -0.3143 11984TIP3 H190575 6.729 10.398 10.186 1.2924 -0.6929 0.3523 11984TIP3 H290576 6.693 10.333 10.318 1.3781 0.6515 1.0558 11985TIP3 OH290577 5.268 6.670 10.556 0.1008 0.8130 0.2592 11985TIP3 H190578 5.273 6.693 10.649 -2.5075 0.3141 0.6031 11985TIP3 H290579 5.180 6.634 10.545 0.4502 0.5734 -2.3640 11986TIP3 OH290580 2.967 6.742 9.528 -0.4186 0.3449 -0.0619 11986TIP3 H190581 2.951 6.796 9.605 1.1085 -0.6536 1.0180 11986TIP3 H290582 3.040 6.686 9.553 0.5415 0.4010 -2.4506 11987TIP3 OH290583 2.032 8.913 13.330 -0.3819 0.2738 0.9802 11987TIP3 H190584 1.937 8.910 13.341 -0.6598 -0.8447 -1.1275 11987TIP3 H290585 2.047 8.993 13.279 -0.6827 -1.2556 -1.7283 11988TIP3 OH290586 4.685 4.708 13.332 0.3127 -0.3618 0.3950 11988TIP3 H190587 4.766 4.718 13.282 0.6024 -1.9020 0.5243 11988TIP3 H290588 4.698 4.764 13.409 -0.0871 1.9286 -1.1012 11989TIP3 OH290589 7.986 4.196 10.816 -0.9918 0.1859 -0.4420 11989TIP3 H190590 7.950 4.166 10.900 -1.7997 -0.8244 -1.1233 11989TIP3 H290591 8.061 4.138 10.801 -0.1989 1.0528 0.0654 11990TIP3 OH290592 1.873 3.220 10.059 0.3765 0.1736 0.5181 11990TIP3 H190593 1.836 3.140 10.096 -0.7642 -0.3129 -1.4757 11990TIP3 H290594 1.824 3.290 10.101 -1.9961 -0.4135 -1.0239 11991TIP3 OH290595 5.121 8.986 8.194 -0.1213 0.2597 0.0177 11991TIP3 H190596 5.216 8.997 8.198 0.0669 -0.4803 -1.6009 11991TIP3 H290597 5.108 8.891 8.194 -1.0678 0.2845 2.8005 11992TIP3 OH290598 8.734 4.200 9.412 -0.4474 -0.2659 -0.0185 11992TIP3 H190599 8.709 4.292 9.425 -2.7119 -0.8494 0.2172 11992TIP3 H290600 8.823 4.195 9.445 0.0710 2.0391 -0.8721 11993TIP3 OH290601 10.761 2.206 13.304 0.5334 0.2758 0.2954 11993TIP3 H190602 10.703 2.276 13.273 1.6992 2.0059 1.8436 11993TIP3 H290603 10.796 2.167 13.223 -0.9393 0.7464 -0.6148 11994TIP3 OH290604 -0.023 0.401 12.572 0.2947 -0.4859 -0.3959 11994TIP3 H190605 0.048 0.345 12.604 1.4224 0.3203 -1.4218 11994TIP3 H290606 0.004 0.426 12.484 -0.1780 1.6538 0.0129 11995TIP3 OH290607 8.335 10.296 9.258 -0.0562 0.0232 -0.4422 11995TIP3 H190608 8.366 10.298 9.349 1.1360 3.0476 -0.7942 11995TIP3 H290609 8.401 10.245 9.211 0.5776 0.3689 0.0520 11996TIP3 OH290610 1.246 10.683 11.388 -0.5884 -0.3554 0.0575 11996TIP3 H190611 1.191 10.756 11.415 -1.8653 -1.4557 0.5745 11996TIP3 H290612 1.187 10.608 11.387 0.6038 -1.3175 -0.8035 11997TIP3 OH290613 7.854 4.350 9.386 0.2764 -0.7236 -0.0741 11997TIP3 H190614 7.823 4.437 9.412 2.1962 0.3066 -1.0252 11997TIP3 H290615 7.784 4.315 9.331 -1.4230 -0.6820 1.9470 11998TIP3 OH290616 8.454 7.039 10.197 0.1683 -0.1909 -0.3444 11998TIP3 H190617 8.447 7.114 10.256 1.1008 0.1085 -0.5802 11998TIP3 H290618 8.496 7.075 10.118 0.9161 -1.0155 -0.3407 11999TIP3 OH290619 4.070 4.237 10.727 -0.3521 0.5759 0.2520 11999TIP3 H190620 4.144 4.283 10.687 0.3756 -2.3752 -2.1608 11999TIP3 H290621 4.018 4.206 10.654 -2.0552 -0.4425 1.8077 12000TIP3 OH290622 9.116 8.003 11.793 0.3799 0.0979 0.0101 12000TIP3 H190623 9.171 8.078 11.771 -0.5686 0.0581 -3.0114 12000TIP3 H290624 9.027 8.031 11.772 -0.0726 -1.5945 -0.4959 12001TIP3 OH290625 8.763 9.431 10.999 -0.5205 0.3868 -0.3200 12001TIP3 H190626 8.740 9.420 11.091 1.8282 1.0454 0.4249 12001TIP3 H290627 8.684 9.466 10.958 -1.5637 0.2308 1.4607 12002TIP3 OH290628 8.998 9.901 10.150 0.0539 -0.1120 0.2266 12002TIP3 H190629 8.991 9.963 10.078 0.7549 -0.0828 0.1761 12002TIP3 H290630 8.935 9.832 10.129 2.4568 -1.8238 -2.1453 12003TIP3 OH290631 8.846 10.180 7.562 -0.4848 -0.2130 -0.0101 12003TIP3 H190632 8.844 10.228 7.480 -1.3746 0.0301 0.1368 12003TIP3 H290633 8.831 10.089 7.537 -0.5435 -0.1691 -0.1359 12004TIP3 OH290634 4.633 5.556 12.653 0.2758 -0.7040 -0.1678 12004TIP3 H190635 4.580 5.614 12.598 0.1840 -0.8597 -0.2435 12004TIP3 H290636 4.636 5.600 12.738 -0.2990 -0.8893 -0.0504 12005TIP3 OH290637 8.255 5.800 11.825 0.3558 0.1727 -0.1767 12005TIP3 H190638 8.191 5.736 11.855 -0.4404 1.4118 0.8489 12005TIP3 H290639 8.340 5.759 11.842 -0.1308 -0.3067 1.1547 12006TIP3 OH290640 0.118 7.257 13.642 0.2041 0.2161 1.1291 12006TIP3 H190641 0.049 7.301 13.692 -1.0879 0.9956 -1.1929 12006TIP3 H290642 0.085 7.255 13.552 1.2262 -3.4502 0.6744 12007TIP3 OH290643 9.646 2.346 11.506 0.4821 -0.5986 -0.0483 12007TIP3 H190644 9.679 2.273 11.453 0.9911 -0.8639 0.6176 12007TIP3 H290645 9.715 2.362 11.570 -0.0684 -0.1971 0.4554 12008TIP3 OH290646 10.948 4.445 10.830 0.3475 -0.6200 0.1028 12008TIP3 H190647 10.999 4.410 10.757 -0.8095 -0.1787 -0.9643 12008TIP3 H290648 11.009 4.448 10.903 2.2146 0.9518 -1.3965 12009TIP3 OH290649 7.503 1.901 12.370 0.1588 0.2572 0.3128 12009TIP3 H190650 7.438 1.939 12.311 -0.2011 -2.5243 -1.2431 12009TIP3 H290651 7.517 1.968 12.437 -1.2686 2.5488 -1.5514 12010TIP3 OH290652 6.299 4.654 11.308 0.1042 -0.3217 -0.0609 12010TIP3 H190653 6.237 4.583 11.321 1.5161 -1.4035 1.1278 12010TIP3 H290654 6.385 4.611 11.305 0.8483 1.1296 -1.4682 12011TIP3 OH290655 1.817 5.323 9.453 -0.2396 -0.3438 -0.4949 12011TIP3 H190656 1.855 5.342 9.539 -1.4893 -1.8774 0.4593 12011TIP3 H290657 1.722 5.323 9.469 -0.5344 0.0701 -2.0551 12012TIP3 OH290658 5.504 3.574 12.839 1.0380 0.4215 0.6289 12012TIP3 H190659 5.458 3.640 12.788 -0.1879 -0.7517 0.1526 12012TIP3 H290660 5.573 3.622 12.884 -0.0443 2.0754 0.6013 12013TIP3 OH290661 11.487 9.598 12.311 0.1861 0.1319 0.0825 12013TIP3 H190662 11.548 9.526 12.325 -0.7322 -1.2457 -2.3902 12013TIP3 H290663 11.520 9.644 12.234 -1.0493 0.2577 -0.4004 12014TIP3 OH290664 9.481 5.190 9.486 0.1848 -0.7516 -0.5280 12014TIP3 H190665 9.404 5.245 9.504 0.2044 -0.3996 -1.4471 12014TIP3 H290666 9.545 5.250 9.448 0.7120 -1.1513 -0.2755 12015TIP3 OH290667 11.441 7.496 9.006 0.1786 0.3440 -0.4688 12015TIP3 H190668 11.427 7.547 9.086 1.7005 -1.1440 0.8227 12015TIP3 H290669 11.354 7.467 8.980 -0.4720 1.8431 -0.0567 12016TIP3 OH290670 9.021 6.234 10.816 0.2092 -0.2732 0.4094 12016TIP3 H190671 9.030 6.329 10.824 -1.2747 -0.1586 1.1239 12016TIP3 H290672 9.057 6.200 10.898 0.3061 -0.2947 0.3583 12017TIP3 OH290673 3.619 8.852 8.784 -0.5302 0.7604 -0.0634 12017TIP3 H190674 3.598 8.945 8.780 -1.0108 0.6350 -0.5172 12017TIP3 H290675 3.551 8.810 8.732 -0.5521 0.1141 0.4777 12018TIP3 OH290676 11.221 0.963 13.139 0.2475 -0.0794 0.3220 12018TIP3 H190677 11.247 0.964 13.231 0.7092 1.5587 0.2063 12018TIP3 H290678 11.133 0.927 13.140 0.2739 -0.1593 1.4030 12019TIP3 OH290679 5.704 0.464 11.264 -0.3344 0.3891 0.0994 12019TIP3 H190680 5.648 0.401 11.310 -0.7824 -0.1128 -1.0859 12019TIP3 H290681 5.661 0.548 11.276 0.7002 0.6603 2.4037 12020TIP3 OH290682 0.528 7.697 8.863 -0.0805 -0.4878 -0.0385 12020TIP3 H190683 0.484 7.698 8.948 0.6987 0.7947 0.3826 12020TIP3 H290684 0.463 7.733 8.802 0.0266 0.5344 0.4178 12021TIP3 OH290685 9.624 1.368 10.129 -0.7101 0.0646 -0.8208 12021TIP3 H190686 9.586 1.284 10.103 -1.2452 0.3288 -0.9231 12021TIP3 H290687 9.660 1.404 10.048 -1.0642 0.2248 -0.9096 12022TIP3 OH290688 10.480 10.579 9.605 -0.1930 -0.5601 0.0791 12022TIP3 H190689 10.492 10.674 9.602 -0.4781 -0.4921 0.8796 12022TIP3 H290690 10.388 10.566 9.585 -0.0399 -0.7127 -0.5548 12023TIP3 OH290691 7.822 8.458 8.141 0.6349 -0.5742 0.6653 12023TIP3 H190692 7.880 8.532 8.126 1.0174 -1.0348 -0.2652 12023TIP3 H290693 7.762 8.487 8.210 0.4642 0.7811 -0.0124 12024TIP3 OH290694 0.146 9.573 9.451 0.4614 0.6423 -0.7240 12024TIP3 H190695 0.211 9.511 9.417 1.3981 0.9496 0.4542 12024TIP3 H290696 0.188 9.613 9.527 -0.7662 1.5268 -0.4821 12025TIP3 OH290697 9.089 0.303 13.242 -0.1016 -0.5130 -0.2159 12025TIP3 H190698 8.998 0.316 13.216 -0.5410 -1.7804 0.5964 12025TIP3 H290699 9.106 0.372 13.306 -0.1738 0.3229 -1.0822 12026TIP3 OH290700 10.566 2.275 13.754 0.5002 -0.1149 -0.4020 12026TIP3 H190701 10.548 2.209 13.687 -1.3254 0.9907 -1.0920 12026TIP3 H290702 10.647 2.316 13.725 0.5176 -0.6373 -1.1424 12027TIP3 OH290703 8.898 3.078 14.029 1.0340 -0.8472 0.3946 12027TIP3 H190704 8.850 3.151 13.991 -0.1215 -0.9606 1.5841 12027TIP3 H290705 8.972 3.119 14.074 1.7985 -0.6348 -1.0009 12028TIP3 OH290706 5.944 7.094 12.225 -0.1758 -0.2833 0.0869 12028TIP3 H190707 5.951 7.177 12.177 -1.2663 -0.2905 -0.0957 12028TIP3 H290708 5.880 7.111 12.294 0.6789 -0.5570 0.9651 12029TIP3 OH290709 11.459 2.860 15.039 -0.1008 0.2935 -0.2360 12029TIP3 H190710 11.430 2.775 15.006 -0.4111 0.7632 -1.2260 12029TIP3 H290711 11.384 2.893 15.088 -0.6199 0.7048 -1.2590 12030TIP3 OH290712 0.207 6.634 8.792 0.3421 0.0285 -0.1005 12030TIP3 H190713 0.226 6.592 8.876 0.3641 1.3578 0.5919 12030TIP3 H290714 0.114 6.656 8.797 -0.1197 -1.5207 -1.2074 12031TIP3 OH290715 5.694 4.412 11.558 -0.2228 -0.1091 0.0020 12031TIP3 H190716 5.616 4.366 11.526 0.7188 -0.8214 -1.3437 12031TIP3 H290717 5.724 4.464 11.483 -0.0077 1.0311 0.8422 12032TIP3 OH290718 11.185 5.689 9.409 -0.2319 0.2849 -0.3236 12032TIP3 H190719 11.254 5.711 9.472 -1.3659 -0.6483 1.3141 12032TIP3 H290720 11.165 5.597 9.426 -1.3588 0.3246 -1.2951 12033TIP3 OH290721 3.203 3.505 9.935 0.0595 -0.2006 -0.1047 12033TIP3 H190722 3.230 3.419 9.903 -1.0014 -0.6883 0.2717 12033TIP3 H290723 3.226 3.565 9.864 1.0094 -0.7564 -0.2794 12034TIP3 OH290724 7.266 7.441 12.176 0.4988 -0.4389 0.9701 12034TIP3 H190725 7.171 7.444 12.183 0.3491 0.6914 -0.9494 12034TIP3 H290726 7.296 7.519 12.223 0.5619 -1.1733 2.1966 12035TIP3 OH290727 3.140 2.462 11.150 -0.0050 -0.3796 -0.5158 12035TIP3 H190728 3.047 2.457 11.175 0.6417 -0.6934 2.0643 12035TIP3 H290729 3.149 2.397 11.081 -1.2863 -1.9994 0.7470 12036TIP3 OH290730 7.968 1.416 9.773 -0.3261 0.3363 0.2829 12036TIP3 H190731 7.948 1.351 9.705 -2.3783 1.2544 -0.0792 12036TIP3 H290732 7.963 1.500 9.727 -1.0024 0.9354 1.4029 12037TIP3 OH290733 1.195 1.371 8.682 -0.3357 0.3670 -0.2206 12037TIP3 H190734 1.183 1.376 8.777 1.1882 0.6529 -0.0231 12037TIP3 H290735 1.245 1.290 8.668 0.3105 0.8402 -0.6829 12038TIP3 OH290736 9.128 9.840 10.628 0.5872 -0.0101 -0.2045 12038TIP3 H190737 9.102 9.932 10.627 -0.2288 -0.1920 1.0942 12038TIP3 H290738 9.219 9.840 10.597 -0.0621 0.9576 -2.3215 12039TIP3 OH290739 4.862 5.725 11.851 0.2447 -0.0486 -0.5455 12039TIP3 H190740 4.943 5.675 11.846 -0.2129 -0.9009 0.3419 12039TIP3 H290741 4.795 5.665 11.820 0.0553 0.9928 -2.2986 12040TIP3 OH290742 1.660 4.533 13.309 0.6964 0.0524 -0.1671 12040TIP3 H190743 1.610 4.554 13.388 -0.5572 -0.1901 -0.8705 12040TIP3 H290744 1.614 4.459 13.271 0.8395 0.6369 -1.5172 12041TIP3 OH290745 6.683 5.018 14.674 0.2413 0.2168 -0.0565 12041TIP3 H190746 6.702 5.054 14.587 0.5296 -0.4414 -0.2752 12041TIP3 H290747 6.682 4.923 14.661 -0.1106 0.1255 0.5840 12042TIP3 OH290748 4.663 4.352 11.309 0.1703 0.0418 0.2447 12042TIP3 H190749 4.734 4.371 11.248 -0.0205 -1.3199 -0.4586 12042TIP3 H290750 4.688 4.396 11.390 1.7977 -0.3461 -0.0075 12043TIP3 OH290751 9.297 5.068 8.196 0.4362 -0.4583 -0.3628 12043TIP3 H190752 9.386 5.103 8.192 1.1537 -2.0298 0.8630 12043TIP3 H290753 9.262 5.083 8.109 2.5724 -1.4730 -1.4776 12044TIP3 OH290754 5.289 4.203 12.635 -0.8251 0.0233 -0.0775 12044TIP3 H190755 5.362 4.149 12.662 -1.0697 -0.3747 -0.2031 12044TIP3 H290756 5.234 4.145 12.583 -1.1069 0.3832 -0.1888 12045TIP3 OH290757 3.479 11.416 10.266 -0.6493 0.0535 -0.2319 12045TIP3 H190758 3.500 11.354 10.336 2.8985 0.1231 -1.0393 12045TIP3 H290759 3.421 11.368 10.207 -0.1887 -1.5177 0.5614 12046TIP3 OH290760 3.797 8.892 10.475 -0.5431 -0.4251 0.2295 12046TIP3 H190761 3.879 8.842 10.473 0.4030 1.0783 -1.5339 12046TIP3 H290762 3.765 8.880 10.564 0.8186 -2.2506 0.5605 12047TIP3 OH290763 8.812 1.384 10.232 0.0282 0.1785 -0.7769 12047TIP3 H190764 8.789 1.296 10.202 2.0042 -0.2167 -1.2487 12047TIP3 H290765 8.902 1.376 10.265 -0.1227 1.8063 0.1594 12048TIP3 OH290766 11.124 10.221 7.812 -0.1649 -0.2490 0.2970 12048TIP3 H190767 11.166 10.233 7.897 -1.0376 -0.4184 0.7682 12048TIP3 H290768 11.097 10.309 7.786 0.1684 -0.1871 0.1577 12049TIP3 OH290769 5.842 1.606 8.582 0.4106 -0.6295 -0.0148 12049TIP3 H190770 5.790 1.681 8.610 -0.3663 -0.8450 -0.8416 12049TIP3 H290771 5.786 1.530 8.598 -0.7583 -0.6544 -3.5448 12050TIP3 OH290772 0.442 6.661 12.964 0.1236 0.0459 0.2445 12050TIP3 H190773 0.361 6.621 12.997 -0.6955 0.6916 -0.9152 12050TIP3 H290774 0.504 6.588 12.963 -0.7919 -0.7675 -0.0275 12051TIP3 OH290775 2.584 0.771 12.280 0.3625 0.1518 -0.2290 12051TIP3 H190776 2.531 0.848 12.301 -0.6639 -0.0814 -1.8610 12051TIP3 H290777 2.649 0.803 12.218 -0.3027 -0.3605 -1.2044 12052TIP3 OH290778 5.638 6.028 10.584 0.6345 1.0464 0.4511 12052TIP3 H190779 5.647 6.046 10.491 0.2731 1.3697 0.4764 12052TIP3 H290780 5.666 5.937 10.594 1.9627 1.4126 0.2411 12053TIP3 OH290781 2.370 10.654 10.554 -0.2205 0.0843 -0.5720 12053TIP3 H190782 2.385 10.588 10.621 0.1133 0.5830 -0.1462 12053TIP3 H290783 2.412 10.619 10.475 1.0952 0.3513 -0.0252 12054TIP3 OH290784 5.334 2.818 8.722 -0.0802 0.2680 0.0765 12054TIP3 H190785 5.383 2.784 8.646 -1.1609 -1.7156 0.2124 12054TIP3 H290786 5.401 2.863 8.774 1.3574 -1.1402 -0.4421 12055TIP3 OH290787 0.546 4.063 7.853 0.1485 0.4531 -0.0682 12055TIP3 H190788 0.571 4.147 7.814 0.8428 0.7836 1.0556 12055TIP3 H290789 0.628 4.012 7.854 0.0735 0.3466 0.7091 12056TIP3 OH290790 6.754 2.029 8.257 -0.4204 0.1439 -0.1296 12056TIP3 H190791 6.843 1.997 8.241 0.0582 0.4706 1.6651 12056TIP3 H290792 6.766 2.123 8.274 -1.0107 0.0580 0.7927 12057TIP3 OH290793 2.245 1.540 10.825 0.4720 0.3655 -0.0866 12057TIP3 H190794 2.328 1.528 10.780 0.9162 -2.6099 1.2458 12057TIP3 H290795 2.269 1.572 10.912 0.2042 0.0885 0.0939 12058TIP3 OH290796 6.644 3.503 12.397 -0.2224 0.2322 -0.2793 12058TIP3 H190797 6.707 3.453 12.345 -0.7252 -0.7865 0.0565 12058TIP3 H290798 6.595 3.436 12.445 1.0268 1.1305 2.4784 12059TIP3 OH290799 9.871 2.024 9.244 -0.0518 -0.0740 0.4189 12059TIP3 H190800 9.803 2.092 9.244 0.2601 0.3611 2.9003 12059TIP3 H290801 9.823 1.941 9.243 -0.4874 0.1821 -0.9924 12060TIP3 OH290802 8.762 6.325 10.403 -1.4241 0.4727 -0.1604 12060TIP3 H190803 8.704 6.274 10.459 -2.0400 -1.4416 -2.3921 12060TIP3 H290804 8.840 6.340 10.457 -0.8645 -3.5143 0.4771 12061TIP3 OH290805 2.211 3.360 9.017 0.3389 -0.5425 -0.2400 12061TIP3 H190806 2.219 3.421 8.944 -0.7498 0.6320 0.5945 12061TIP3 H290807 2.210 3.415 9.095 0.5854 -1.7206 0.6215 12062TIP3 OH290808 5.009 11.331 10.199 -0.2387 0.1408 0.1318 12062TIP3 H190809 5.054 11.416 10.199 -1.5551 0.9239 2.6522 12062TIP3 H290810 5.067 11.273 10.249 0.5869 -0.4854 -1.4608 12063TIP3 OH290811 5.812 7.140 9.399 -0.3631 -0.1118 0.0633 12063TIP3 H190812 5.821 7.187 9.317 0.8529 -1.7972 -0.8412 12063TIP3 H290813 5.892 7.161 9.448 -0.3051 -0.3946 0.0960 12064TIP3 OH290814 8.458 1.557 14.956 -0.2076 0.2685 0.0779 12064TIP3 H190815 8.541 1.578 14.999 -0.3610 1.0254 0.0075 12064TIP3 H290816 8.451 1.620 14.885 -0.1679 -0.6975 -0.8157 12065TIP3 OH290817 6.225 9.889 13.903 0.2680 -0.6984 0.0573 12065TIP3 H190818 6.244 9.961 13.844 1.0680 -0.6897 0.3209 12065TIP3 H290819 6.304 9.878 13.955 -0.1442 -1.2192 0.5951 12066TIP3 OH290820 9.313 10.799 14.074 -0.4498 -0.5143 0.1346 12066TIP3 H190821 9.270 10.726 14.031 -0.8304 -0.1395 -0.1320 12066TIP3 H290822 9.249 10.830 14.138 -1.1009 0.8147 -1.0950 12067TIP3 OH290823 5.419 7.973 11.804 -0.0976 0.3334 -0.2108 12067TIP3 H190824 5.396 7.995 11.714 1.1317 0.5769 -0.4917 12067TIP3 H290825 5.502 8.020 11.819 0.1295 -0.3543 0.7709 12068TIP3 OH290826 8.714 5.098 8.615 0.3111 0.7584 -0.3626 12068TIP3 H190827 8.691 5.055 8.532 -1.6381 -1.2990 1.1384 12068TIP3 H290828 8.810 5.092 8.618 0.2656 -2.8143 -0.7332 12069TIP3 OH290829 4.650 9.130 10.930 -0.3753 -0.0326 0.4200 12069TIP3 H190830 4.556 9.124 10.918 -0.3225 0.7123 -0.4815 12069TIP3 H290831 4.684 9.161 10.845 0.8308 -1.6119 0.2650 12070TIP3 OH290832 1.174 2.376 11.738 -0.3135 -0.0249 0.0397 12070TIP3 H190833 1.184 2.450 11.678 1.3214 -0.2045 0.0422 12070TIP3 H290834 1.084 2.347 11.725 -0.7499 1.4709 -0.5292 12071TIP3 OH290835 3.077 2.554 9.476 0.0040 0.1041 -0.4663 12071TIP3 H190836 3.139 2.487 9.504 -2.0199 -1.9711 -0.6463 12071TIP3 H290837 3.089 2.625 9.538 2.5718 -0.1606 -0.5607 12072TIP3 OH290838 1.229 5.788 10.456 -0.0754 0.2935 -0.0883 12072TIP3 H190839 1.211 5.828 10.371 -0.2336 -3.2868 -1.9095 12072TIP3 H290840 1.318 5.818 10.477 -1.1272 3.6621 0.1167 12073TIP3 OH290841 11.294 9.241 12.190 0.3259 0.3267 0.2687 12073TIP3 H190842 11.385 9.244 12.221 0.2302 -1.1178 0.7765 12073TIP3 H290843 11.273 9.147 12.188 -2.0214 0.6735 2.7952 12074TIP3 OH290844 8.042 4.129 11.961 -0.5570 -0.2295 0.6202 12074TIP3 H190845 8.131 4.154 11.939 -0.5018 -1.2692 -0.4784 12074TIP3 H290846 7.993 4.211 11.963 0.5538 0.4435 2.0490 12075TIP3 OH290847 11.086 3.631 10.673 -0.7089 -0.6047 -0.5344 12075TIP3 H190848 11.159 3.671 10.625 0.2917 -1.8266 -0.0578 12075TIP3 H290849 11.049 3.568 10.612 -1.4889 0.1066 -0.8253 12076TIP3 OH290850 10.235 1.404 14.258 -0.0854 0.5657 0.1542 12076TIP3 H190851 10.145 1.436 14.266 -0.5067 -0.7786 1.0909 12076TIP3 H290852 10.286 1.465 14.312 -0.6691 0.4400 0.8636 12077TIP3 OH290853 5.295 11.342 9.191 -0.2133 -0.0296 0.1183 12077TIP3 H190854 5.264 11.430 9.168 -0.2582 -0.2707 -0.8081 12077TIP3 H290855 5.315 11.301 9.106 -2.3489 -1.7028 0.3480 12078TIP3 OH290856 2.585 9.372 9.431 -0.2658 -0.0405 0.3173 12078TIP3 H190857 2.659 9.404 9.483 -0.1336 -1.6176 1.1382 12078TIP3 H290858 2.625 9.312 9.367 -0.8599 -1.3353 1.1223 12079TIP3 OH290859 9.899 10.249 14.577 -0.1306 0.1607 -0.1741 12079TIP3 H190860 9.930 10.268 14.666 1.7232 0.7292 -0.8980 12079TIP3 H290861 9.925 10.159 14.561 -0.9662 -0.1264 0.0436 12080TIP3 OH290862 11.058 4.535 13.204 -0.0139 0.2893 0.1354 12080TIP3 H190863 11.118 4.469 13.239 0.9418 2.0997 2.1120 12080TIP3 H290864 10.971 4.497 13.218 0.5332 -1.7754 -1.5084 12081TIP3 OH290865 3.009 7.302 12.521 0.0691 -0.1548 0.2338 12081TIP3 H190866 2.973 7.367 12.461 -1.9828 -1.2192 0.2126 12081TIP3 H290867 3.070 7.251 12.468 0.8025 0.9953 -0.0478 12082TIP3 OH290868 0.490 1.121 7.863 -0.1641 0.1872 -0.0570 12082TIP3 H190869 0.471 1.175 7.941 -0.9116 -0.3648 0.1566 12082TIP3 H290870 0.499 1.185 7.792 1.4815 0.7672 0.6413 12083TIP3 OH290871 7.530 10.715 7.300 -0.0854 0.3256 -0.6368 12083TIP3 H190872 7.533 10.772 7.223 -0.7662 0.0765 -0.8567 12083TIP3 H290873 7.492 10.633 7.268 4.0493 -1.6507 -1.1732 12084TIP3 OH290874 7.732 6.082 7.692 0.5399 0.3011 -0.7152 12084TIP3 H190875 7.791 6.043 7.757 1.1814 -1.0628 -2.0621 12084TIP3 H290876 7.749 6.176 7.697 -0.4059 0.4218 2.0046 12085TIP3 OH290877 9.707 8.685 13.393 -0.0674 0.0163 -0.5558 12085TIP3 H190878 9.767 8.614 13.417 0.5118 1.1549 1.6051 12085TIP3 H290879 9.620 8.646 13.400 0.2847 -1.0787 -1.7157 12086TIP3 OH290880 6.958 6.127 13.102 -0.5614 -0.0707 0.1473 12086TIP3 H190881 6.976 6.036 13.079 0.0948 -0.0065 0.3719 12086TIP3 H290882 6.890 6.122 13.169 -1.6931 -0.3093 -0.9933 12087TIP3 OH290883 3.492 8.865 14.383 -0.0253 0.0304 -0.1361 12087TIP3 H190884 3.520 8.782 14.344 0.0535 0.6436 -1.3969 12087TIP3 H290885 3.430 8.902 14.320 0.4568 1.2630 0.0887 12088TIP3 OH290886 4.878 1.651 13.721 0.2354 -0.2121 -0.2445 12088TIP3 H190887 4.908 1.644 13.812 1.3350 -1.5667 -0.6702 12088TIP3 H290888 4.849 1.562 13.699 1.5585 -0.3143 -1.7208 12089TIP3 OH290889 8.419 5.648 12.466 -0.0743 -0.5084 0.6529 12089TIP3 H190890 8.495 5.681 12.418 -0.7157 1.2403 0.7422 12089TIP3 H290891 8.381 5.581 12.409 1.4782 -1.3628 0.5869 12090TIP3 OH290892 8.175 5.580 10.844 0.2626 -0.8943 0.1711 12090TIP3 H190893 8.217 5.505 10.886 0.5728 -0.4457 0.6760 12090TIP3 H290894 8.235 5.604 10.773 0.4922 -0.7045 0.4323 12091TIP3 OH290895 5.822 0.533 12.913 0.2070 -0.8446 0.1120 12091TIP3 H190896 5.749 0.474 12.933 0.2652 -0.7204 0.7137 12091TIP3 H290897 5.876 0.532 12.992 -0.1811 0.6023 0.4233 12092TIP3 OH290898 3.290 11.263 9.264 -0.0406 0.3061 0.1174 12092TIP3 H190899 3.273 11.169 9.267 -1.0139 0.4159 -1.1673 12092TIP3 H290900 3.322 11.278 9.175 -0.6454 1.3042 0.0591 12093TIP3 OH290901 6.302 5.414 16.110 -0.1372 0.2646 0.3415 12093TIP3 H190902 6.308 5.504 16.141 2.2748 -0.0082 0.8064 12093TIP3 H290903 6.390 5.393 16.078 -0.4202 -2.1951 0.9892 12094TIP3 OH290904 10.254 4.803 13.193 0.2054 -0.4640 -0.1661 12094TIP3 H190905 10.303 4.737 13.243 -0.5389 0.0404 1.2590 12094TIP3 H290906 10.165 4.769 13.188 -0.2672 0.5774 0.8784 12095TIP3 OH290907 4.654 3.157 11.345 0.0839 0.6982 -1.0515 12095TIP3 H190908 4.689 3.242 11.318 0.9433 -0.2088 -2.9917 12095TIP3 H290909 4.724 3.118 11.398 -0.1302 1.0076 -0.5357 12096TIP3 OH290910 3.403 7.773 9.627 -0.4743 -0.0110 -0.0183 12096TIP3 H190911 3.356 7.782 9.544 -1.0250 1.2728 0.4144 12096TIP3 H290912 3.339 7.795 9.694 0.0500 -0.7477 0.7456 12097TIP3 OH290913 6.405 2.911 0.314 -0.2442 -0.0115 -0.1074 12097TIP3 H190914 6.349 2.987 0.332 0.1316 0.3779 -0.5492 12097TIP3 H290915 6.466 2.941 0.246 1.1419 -0.1029 1.0299 12098TIP3 OH290916 9.410 1.232 9.664 0.3001 -0.0542 -0.0810 12098TIP3 H190917 9.401 1.163 9.599 0.4868 -0.1871 0.0332 12098TIP3 H290918 9.502 1.229 9.690 0.1573 -0.2122 0.4182 12099TIP3 OH290919 10.571 5.622 13.128 -0.0006 0.3057 0.1533 12099TIP3 H190920 10.531 5.542 13.094 -1.7565 1.4503 -0.6238 12099TIP3 H290921 10.665 5.607 13.122 -0.1942 -2.7057 2.4520 12100TIP3 OH290922 6.591 6.049 13.675 -0.0823 -0.3945 0.3002 12100TIP3 H190923 6.590 6.076 13.583 -0.1776 -1.4952 -0.0364 12100TIP3 H290924 6.499 6.043 13.699 -0.0614 0.9333 0.8064 12101TIP3 OH290925 8.127 5.439 9.675 0.0818 -0.0177 0.0388 12101TIP3 H190926 8.184 5.375 9.634 1.5447 1.3060 -0.0482 12101TIP3 H290927 8.125 5.414 9.768 1.2612 0.2347 0.1427 12102TIP3 OH290928 5.886 1.629 7.776 -0.1829 -0.0527 0.2092 12102TIP3 H190929 5.858 1.627 7.868 -2.0155 0.2870 -0.3017 12102TIP3 H290930 5.882 1.722 7.752 0.0965 -0.1629 -0.2806 12103TIP3 OH290931 7.171 6.021 19.397 0.1660 -0.1074 0.0097 12103TIP3 H190932 7.260 5.993 19.417 0.5301 1.2898 0.4604 12103TIP3 H290933 7.162 6.006 19.302 1.2486 0.6628 -0.2355 12104TIP3 OH290934 10.355 7.587 8.039 -0.3654 0.0519 -0.0735 12104TIP3 H190935 10.382 7.629 8.121 -1.5103 1.7571 -0.5032 12104TIP3 H290936 10.264 7.563 8.054 -0.6509 0.5919 -0.9248 12105TIP3 OH290937 5.648 11.418 10.121 0.1703 0.5210 0.1940 12105TIP3 H190938 5.564 11.403 10.164 -0.2160 -0.8907 -0.9846 12105TIP3 H290939 5.638 11.501 10.076 -0.6213 0.3218 -0.0040 12106TIP3 OH290940 4.848 11.452 7.633 0.0092 -0.2320 0.1677 12106TIP3 H190941 4.868 11.475 7.542 0.6718 -1.1937 0.0552 12106TIP3 H290942 4.872 11.529 7.684 2.8726 -0.8424 -0.1028 12107TIP3 OH290943 8.914 9.992 11.632 -0.2240 -0.1794 -0.0258 12107TIP3 H190944 8.860 9.963 11.559 0.9923 -2.1460 -0.2043 12107TIP3 H290945 8.883 9.942 11.707 1.5668 -1.7140 -0.2270 12108TIP3 OH290946 0.464 1.773 12.339 -0.1614 -0.3073 0.1602 12108TIP3 H190947 0.477 1.771 12.434 -0.1949 0.1321 0.1766 12108TIP3 H290948 0.399 1.842 12.325 1.3850 1.1252 -0.3400 12109TIP3 OH290949 5.595 8.409 10.938 -0.2194 -0.4598 0.1758 12109TIP3 H190950 5.525 8.475 10.934 1.0119 0.9027 0.2476 12109TIP3 H290951 5.618 8.393 10.846 1.4346 1.4413 0.1860 12110TIP3 OH290952 1.405 9.108 13.564 0.4831 0.1317 0.6098 12110TIP3 H190953 1.325 9.071 13.526 0.7735 0.8734 -0.7819 12110TIP3 H290954 1.468 9.109 13.492 1.1518 1.3177 1.1824 12111TIP3 OH290955 7.749 5.764 14.593 -0.7424 0.8060 -0.5083 12111TIP3 H190956 7.798 5.797 14.518 -1.5170 1.3114 -0.8038 12111TIP3 H290957 7.795 5.800 14.669 0.8633 -0.8163 -0.6488 12112TIP3 OH290958 0.295 9.787 12.042 -0.0973 -0.0352 0.2812 12112TIP3 H190959 0.237 9.766 11.969 -1.7650 -0.1354 1.5637 12112TIP3 H290960 0.302 9.705 12.091 0.8065 0.0912 0.3890 12113TIP3 OH290961 5.308 2.826 21.366 -0.4645 -0.2981 0.2006 12113TIP3 H190962 5.327 2.892 21.433 -2.9405 -0.3625 1.0863 12113TIP3 H290963 5.308 2.743 21.414 -0.8879 -0.5016 -0.1391 12114TIP3 OH290964 7.674 3.099 11.338 -0.0630 -0.4470 0.9005 12114TIP3 H190965 7.697 3.192 11.339 0.5055 -0.5873 1.0898 12114TIP3 H290966 7.753 3.054 11.365 0.0518 -1.0698 -0.3854 12115TIP3 OH290967 1.555 3.136 11.293 -0.4515 -0.3436 -0.0661 12115TIP3 H190968 1.564 3.210 11.233 0.3892 -0.7652 -0.4757 12115TIP3 H290969 1.533 3.062 11.237 0.0590 -0.6860 0.1810 12116TIP3 OH290970 8.465 7.642 7.190 -0.2756 -0.3746 0.4498 12116TIP3 H190971 8.477 7.737 7.187 -1.5769 -0.2056 -2.0930 12116TIP3 H290972 8.382 7.627 7.145 1.0038 -2.8333 -1.3406 12117TIP3 OH290973 7.145 8.221 10.444 0.1429 -0.2858 0.3373 12117TIP3 H190974 7.138 8.128 10.421 0.6764 -0.6778 1.6594 12117TIP3 H290975 7.117 8.267 10.365 3.8217 -1.4866 -1.9636 12118TIP3 OH290976 7.306 4.705 10.429 -0.6622 0.2623 0.3666 12118TIP3 H190977 7.237 4.678 10.368 -1.1755 -1.2270 1.5505 12118TIP3 H290978 7.267 4.779 10.476 -1.2377 -0.1824 0.6094 12119TIP3 OH290979 2.146 7.511 9.817 0.2637 0.2771 0.4660 12119TIP3 H190980 2.177 7.597 9.791 0.2098 1.1453 2.9753 12119TIP3 H290981 2.225 7.456 9.818 0.3171 0.2875 -1.0024 12120TIP3 OH290982 7.446 2.590 12.786 0.3023 -0.2052 -0.0626 12120TIP3 H190983 7.504 2.643 12.841 0.0474 -1.0235 1.0244 12120TIP3 H290984 7.393 2.655 12.739 1.2179 0.5265 -0.1219 12121TIP3 OH290985 5.594 8.116 9.479 -0.0544 0.3109 -0.0779 12121TIP3 H190986 5.646 8.194 9.499 -0.0097 -0.1087 1.5634 12121TIP3 H290987 5.643 8.043 9.517 -1.0966 -0.2632 0.2111 12122TIP3 OH290988 10.075 8.866 8.023 0.6829 -0.4792 -0.3486 12122TIP3 H190989 10.151 8.832 7.977 1.4990 -0.3683 0.8850 12122TIP3 H290990 10.011 8.883 7.954 1.5949 -1.0161 -1.3533 12123TIP3 OH290991 10.335 5.601 14.788 0.3817 -0.1765 -0.3451 12123TIP3 H190992 10.274 5.531 14.811 -0.9662 0.9758 -0.3586 12123TIP3 H290993 10.306 5.677 14.838 0.9913 0.7601 -1.3633 12124TIP3 OH290994 6.435 3.465 10.688 -0.4182 -0.7991 -0.0482 12124TIP3 H190995 6.352 3.513 10.695 -0.4921 -0.9063 -0.1915 12124TIP3 H290996 6.453 3.461 10.594 -0.1023 -0.5249 0.0011 12125TIP3 OH290997 0.907 0.299 10.926 -0.0757 0.1228 -0.0889 12125TIP3 H190998 0.872 0.294 10.837 1.7077 0.7624 -0.8695 12125TIP3 H290999 0.902 0.392 10.948 0.1212 0.0629 0.2106 12126TIP3 OH291000 5.891 9.612 12.808 0.5041 -0.1254 -0.1567 12126TIP3 H191001 5.828 9.673 12.769 0.4477 1.0965 1.7355 12126TIP3 H291002 5.920 9.558 12.734 0.3411 1.9885 -1.8930 12127TIP3 OH291003 10.757 4.326 10.670 -0.0321 -0.4129 -0.2549 12127TIP3 H191004 10.680 4.383 10.661 -0.6635 -0.8476 1.9364 12127TIP3 H291005 10.822 4.381 10.715 0.7294 -0.2838 -1.4552 12128TIP3 OH291006 3.115 9.993 10.002 -0.3828 -0.4225 -0.3784 12128TIP3 H191007 3.107 9.981 9.907 1.3642 0.0024 -0.6240 12128TIP3 H291008 3.071 9.917 10.039 -1.2785 -0.4893 -1.5190 12129TIP3 OH291009 7.360 10.731 14.714 0.1698 0.3065 0.8188 12129TIP3 H191010 7.305 10.672 14.766 -0.8482 -1.0215 -1.6163 12129TIP3 H291011 7.395 10.793 14.778 -1.6835 -0.6858 2.9361 12130TIP3 OH291012 2.555 4.927 13.427 -0.5024 0.3231 -0.0159 12130TIP3 H191013 2.611 4.981 13.482 -1.8747 0.7812 1.0112 12130TIP3 H291014 2.595 4.840 13.429 1.1467 1.0242 -0.8233 12131TIP3 OH291015 8.710 6.665 10.542 0.0365 0.2044 -0.2849 12131TIP3 H191016 8.665 6.724 10.482 0.5856 0.9569 0.0153 12131TIP3 H291017 8.710 6.712 10.626 -0.4705 -0.7057 0.2354 12132TIP3 OH291018 11.032 4.820 8.185 0.4022 -0.0968 -0.2408 12132TIP3 H191019 11.025 4.784 8.097 2.0122 0.2959 -0.5601 12132TIP3 H291020 11.024 4.744 8.243 -0.7862 -0.3396 -0.6994 12133TIP3 OH291021 7.558 10.588 15.187 0.4732 0.1878 -0.0229 12133TIP3 H191022 7.521 10.602 15.274 0.1355 0.2788 -0.1780 12133TIP3 H291023 7.572 10.494 15.182 -0.5104 0.0386 -0.2584 12134TIP3 OH291024 9.093 8.490 7.652 0.1579 0.7323 -0.0868 12134TIP3 H191025 9.187 8.504 7.644 0.4035 -0.3005 0.6950 12134TIP3 H291026 9.058 8.509 7.565 1.2657 -0.0969 -0.7465 12135TIP3 OH291027 4.463 5.218 10.494 0.3119 0.7837 -0.1977 12135TIP3 H191028 4.419 5.251 10.416 0.1642 -1.0071 -0.9227 12135TIP3 H291029 4.492 5.130 10.470 0.7316 0.3865 1.5950 12136TIP3 OH291030 4.266 0.473 10.682 -0.1121 0.4804 0.0952 12136TIP3 H191031 4.176 0.482 10.651 0.1446 -1.3359 -1.3169 12136TIP3 H291032 4.289 0.382 10.664 2.1595 1.0151 -0.0301 12137TIP3 OH291033 9.246 2.129 10.805 -0.6134 0.4044 -0.2533 12137TIP3 H191034 9.294 2.211 10.809 0.1220 -0.0524 0.4968 12137TIP3 H291035 9.312 2.061 10.819 -0.9143 -0.4236 -2.4239 12138TIP3 OH291036 0.213 4.181 11.906 0.1182 0.0850 -0.5996 12138TIP3 H191037 0.266 4.255 11.935 0.3937 -0.2649 -0.2039 12138TIP3 H291038 0.148 4.170 11.975 1.3396 -1.3336 0.3950 12139TIP3 OH291039 7.360 9.979 9.770 -0.3396 0.4150 0.2155 12139TIP3 H191040 7.298 9.920 9.813 -1.1165 1.6199 0.7743 12139TIP3 H291041 7.375 9.939 9.684 -2.3060 0.3848 -0.1419 12140TIP3 OH291042 4.685 9.188 9.881 0.1967 -0.1529 0.2091 12140TIP3 H191043 4.771 9.223 9.855 0.8129 -1.6260 0.2020 12140TIP3 H291044 4.667 9.229 9.965 1.8825 -1.3767 1.2218 12141TIP3 OH291045 3.093 6.145 13.703 -0.4414 0.6310 -0.2570 12141TIP3 H191046 3.092 6.156 13.607 0.5686 0.3068 -0.3195 12141TIP3 H291047 3.185 6.128 13.723 -0.9845 -1.7943 0.5013 12142TIP3 OH291048 7.519 5.753 12.355 0.2152 -0.1727 -0.1945 12142TIP3 H191049 7.521 5.849 12.366 0.8971 -0.2617 0.6422 12142TIP3 H291050 7.431 5.728 12.379 0.0645 0.2332 -0.3035 12143TIP3 OH291051 4.430 10.050 13.084 0.0383 -0.3186 -0.8152 12143TIP3 H191052 4.492 9.983 13.114 -0.4247 -0.0396 0.8277 12143TIP3 H291053 4.358 10.046 13.147 -1.1153 0.1130 -2.0637 12144TIP3 OH291054 8.763 1.681 9.676 -0.1674 -0.4206 0.3629 12144TIP3 H191055 8.730 1.764 9.711 2.0452 0.7281 -0.0869 12144TIP3 H291056 8.807 1.706 9.594 1.2195 -1.9048 0.6148 12145TIP3 OH291057 8.650 3.150 12.515 -0.1232 -0.7993 -0.2393 12145TIP3 H191058 8.582 3.109 12.462 -0.0232 0.8458 -1.7908 12145TIP3 H291059 8.729 3.144 12.460 0.3475 -0.3681 0.3811 12146TIP3 OH291060 11.328 3.946 12.190 0.2295 -0.4181 0.0684 12146TIP3 H191061 11.358 3.858 12.166 -0.7464 -0.3092 -1.6674 12146TIP3 H291062 11.355 3.956 12.281 1.2092 -2.1431 0.0062 12147TIP3 OH291063 7.459 4.707 12.418 0.7408 0.5333 0.5489 12147TIP3 H191064 7.407 4.637 12.379 0.4206 0.6456 0.7712 12147TIP3 H291065 7.488 4.671 12.502 0.9164 0.5190 0.4830 12148TIP3 OH291066 5.471 10.160 10.048 0.2311 -0.1612 0.5491 12148TIP3 H191067 5.434 10.248 10.037 1.1324 0.0843 -0.6389 12148TIP3 H291068 5.562 10.175 10.073 -0.1778 -0.7726 2.5950 12149TIP3 OH291069 3.558 7.426 13.018 0.1217 -0.2753 -0.6678 12149TIP3 H191070 3.645 7.388 13.028 0.0516 -1.0903 -2.7314 12149TIP3 H291071 3.546 7.434 12.923 -2.3759 -0.9291 -0.4625 12150TIP3 OH291072 1.882 1.921 12.664 -0.0490 -0.1764 0.1695 12150TIP3 H191073 1.833 1.865 12.604 -0.2956 0.0820 0.1231 12150TIP3 H291074 1.956 1.868 12.692 0.8973 0.1814 -1.4963 12151TIP3 OH291075 8.059 7.801 9.636 0.1597 -0.1579 0.3812 12151TIP3 H191076 8.100 7.888 9.638 0.6021 -0.3757 0.8620 12151TIP3 H291077 7.985 7.808 9.697 -0.4863 0.2101 -0.4242 12152TIP3 OH291078 7.213 7.882 13.758 0.0828 0.7411 -0.1465 12152TIP3 H191079 7.303 7.898 13.785 0.9147 -0.7465 -1.7643 12152TIP3 H291080 7.160 7.899 13.836 2.1088 -1.7151 1.9508 12153TIP3 OH291081 11.128 4.102 12.072 -0.2042 0.2729 -0.0396 12153TIP3 H191082 11.038 4.081 12.096 -0.3436 0.5844 -0.2881 12153TIP3 H291083 11.180 4.035 12.115 -0.5429 0.1856 0.2377 12154TIP3 OH291084 1.508 11.357 13.783 -0.2026 0.4037 -0.3228 12154TIP3 H191085 1.592 11.312 13.787 -1.0893 -1.3664 -0.4908 12154TIP3 H291086 1.475 11.340 13.695 -0.3230 1.9215 -0.6032 12155TIP3 OH291087 10.951 9.206 14.071 0.2062 -0.1900 -0.1649 12155TIP3 H191088 11.004 9.224 13.993 1.0365 -0.7575 0.2564 12155TIP3 H291089 10.874 9.261 14.060 0.8868 0.6739 -0.7827 12156TIP3 OH291090 8.979 0.798 13.977 0.0314 -0.5172 -0.0801 12156TIP3 H191091 8.972 0.719 13.924 1.8911 -0.4104 -0.5530 12156TIP3 H291092 9.048 0.778 14.041 -0.0399 0.4465 0.3136 12157TIP3 OH291093 5.473 5.129 9.230 -0.5764 -0.7052 0.5955 12157TIP3 H191094 5.467 5.152 9.137 0.5634 -0.7229 0.5035 12157TIP3 H291095 5.479 5.033 9.231 1.0971 -0.6395 0.5466 12158TIP3 OH291096 11.096 5.025 13.124 0.0649 0.2243 -0.1436 12158TIP3 H191097 11.190 5.037 13.117 -0.0763 1.3728 -0.2602 12158TIP3 H291098 11.086 4.951 13.184 1.0233 0.7009 0.6305 12159TIP3 OH291099 1.367 0.500 10.480 -0.0983 -0.2177 0.1636 12159TIP3 H191100 1.417 0.544 10.549 1.4654 1.3573 -1.8461 12159TIP3 H291101 1.432 0.453 10.429 -1.4213 -2.7270 0.6082 12160TIP3 OH291102 3.860 6.118 15.140 0.5096 0.3750 -0.1111 12160TIP3 H191103 3.806 6.041 15.128 0.1771 0.6327 -0.2766 12160TIP3 H291104 3.950 6.085 15.141 0.3958 0.0507 -0.7101 12161TIP3 OH291105 4.012 3.184 7.922 0.2157 0.1174 -0.4313 12161TIP3 H191106 4.093 3.155 7.880 -0.9073 -0.0892 -2.5723 12161TIP3 H291107 3.945 3.122 7.891 -0.8628 0.5480 0.9298 12162TIP3 OH291108 2.505 2.855 8.188 0.8884 -0.4571 1.1555 12162TIP3 H191109 2.483 2.770 8.151 -0.0811 -0.0868 0.8675 12162TIP3 H291110 2.568 2.893 8.127 -0.6647 0.1329 -0.1364 12163TIP3 OH291111 0.971 2.891 7.869 -0.2932 -0.1475 0.3492 12163TIP3 H191112 0.879 2.899 7.843 -0.1561 -1.3179 -0.5885 12163TIP3 H291113 0.980 2.801 7.899 0.2797 0.3107 1.6082 12164TIP3 OH291114 8.320 7.845 14.681 -0.2508 0.1085 0.1181 12164TIP3 H191115 8.231 7.822 14.709 -0.7246 1.0162 -0.5864 12164TIP3 H291116 8.314 7.938 14.657 0.4321 -0.2940 -1.7545 12165TIP3 OH291117 2.047 9.008 10.493 -0.1003 0.2389 0.6565 12165TIP3 H191118 2.012 9.000 10.582 2.2999 1.4367 1.8322 12165TIP3 H291119 2.129 8.957 10.495 -1.1741 -1.7682 -1.6732 12166TIP3 OH291120 3.912 10.195 8.968 0.6996 0.3152 0.0804 12166TIP3 H191121 3.986 10.234 8.923 0.0487 -1.3021 -2.6321 12166TIP3 H291122 3.947 10.114 9.006 0.2972 -0.7640 -1.7229 12167TIP3 OH291123 7.905 0.631 8.391 0.0674 -0.1864 0.2590 12167TIP3 H191124 7.809 0.622 8.389 0.0820 -0.3226 0.1792 12167TIP3 H291125 7.933 0.599 8.305 0.1239 0.5548 -0.0053 12168TIP3 OH291126 2.901 0.666 11.583 0.1894 -0.2783 0.3892 12168TIP3 H191127 2.887 0.582 11.626 -0.3463 -0.5759 -0.3401 12168TIP3 H291128 2.813 0.697 11.562 0.4122 0.1215 0.0190 12169TIP3 OH291129 1.583 3.357 9.482 0.2405 0.0062 0.0770 12169TIP3 H191130 1.565 3.394 9.395 -0.4750 -0.2838 0.0940 12169TIP3 H291131 1.550 3.423 9.543 0.5216 0.1006 0.1285 12170TIP3 OH291132 1.385 8.422 11.737 -0.3431 -0.1018 -0.0171 12170TIP3 H191133 1.355 8.500 11.783 0.9208 0.1967 0.3176 12170TIP3 H291134 1.443 8.378 11.799 2.5274 1.0177 -1.7391 12171TIP3 OH291135 7.804 1.180 11.298 -0.1226 0.4478 -0.1699 12171TIP3 H191136 7.845 1.266 11.302 -0.5195 0.6530 -0.5188 12171TIP3 H291137 7.711 1.197 11.310 -0.2363 0.0935 -0.5372 12172TIP3 OH291138 8.749 3.270 10.733 -0.0249 -0.5475 -0.2426 12172TIP3 H191139 8.781 3.196 10.681 0.7251 -0.9417 0.7435 12172TIP3 H291140 8.826 3.327 10.743 -1.0377 1.4567 -2.6924 12173TIP3 OH291141 0.683 9.624 8.875 0.0042 0.3871 -0.3596 12173TIP3 H191142 0.758 9.566 8.865 -0.8730 -1.2519 1.8269 12173TIP3 H291143 0.620 9.594 8.809 0.3727 0.2969 -0.6761 12174TIP3 OH291144 8.804 0.547 10.696 0.4651 -0.4183 -0.3445 12174TIP3 H191145 8.806 0.478 10.629 1.3220 -3.1588 2.2851 12174TIP3 H291146 8.889 0.591 10.688 0.2628 -0.2035 -1.4854 12175TIP3 OH291147 4.824 3.896 8.690 0.0883 -0.8588 0.1438 12175TIP3 H191148 4.785 3.923 8.774 0.5516 -1.8092 0.6776 12175TIP3 H291149 4.918 3.912 8.702 0.0910 -0.4228 -0.4282 12176TIP3 OH291150 0.091 9.010 10.976 -0.0932 0.0073 -0.4061 12176TIP3 H191151 0.025 9.006 11.045 0.7775 1.0718 0.5217 12176TIP3 H291152 0.150 9.081 11.002 0.9976 -0.4126 -1.5854 12177TIP3 OH291153 9.061 6.731 14.223 -0.1000 0.1333 -0.4691 12177TIP3 H191154 9.129 6.669 14.195 -0.8893 -1.0895 0.2496 12177TIP3 H291155 9.106 6.789 14.284 0.7256 0.4841 -1.3781 12178TIP3 OH291156 3.142 9.567 14.074 0.5247 -0.4711 0.2217 12178TIP3 H191157 3.100 9.646 14.109 0.5966 0.1888 -1.1200 12178TIP3 H291158 3.212 9.547 14.136 -0.1434 -0.0799 1.1179 12179TIP3 OH291159 1.673 6.427 12.347 0.2495 -0.4376 -0.2220 12179TIP3 H191160 1.638 6.447 12.434 2.1689 -0.8308 0.6976 12179TIP3 H291161 1.598 6.396 12.297 -0.8655 -0.4171 1.3719 12180TIP3 OH291162 10.628 1.577 9.832 0.0363 -0.2652 -0.0739 12180TIP3 H191163 10.574 1.623 9.767 0.2076 -1.0148 -0.7588 12180TIP3 H291164 10.650 1.494 9.790 2.1596 0.2224 -0.0188 12181TIP3 OH291165 2.825 9.430 10.527 0.4351 0.0953 0.0738 12181TIP3 H191166 2.873 9.511 10.545 -1.4037 1.4110 -0.6681 12181TIP3 H291167 2.775 9.414 10.606 0.7241 -0.2918 0.1837 12182TIP3 OH291168 4.233 5.709 14.716 -0.1986 0.1807 -0.7448 12182TIP3 H191169 4.320 5.747 14.703 0.0741 0.3764 1.3415 12182TIP3 H291170 4.237 5.624 14.672 1.1025 0.1241 -0.5560 12183TIP3 OH291171 11.377 4.772 13.153 -0.3033 0.2172 -0.0288 12183TIP3 H191172 11.402 4.687 13.189 1.1511 0.0228 -1.3911 12183TIP3 H291173 11.306 4.752 13.092 -0.8505 0.1738 0.6124 12184TIP3 OH291174 1.761 8.117 9.064 -0.5388 -0.3652 0.2557 12184TIP3 H191175 1.807 8.158 9.138 -0.1885 1.1746 -0.7673 12184TIP3 H291176 1.700 8.055 9.105 0.5875 -0.5348 1.7638 12185TIP3 OH291177 9.040 4.972 11.519 -0.0688 -0.0127 -0.7083 12185TIP3 H191178 9.001 5.010 11.598 -0.4327 -1.5041 -0.1389 12185TIP3 H291179 9.125 5.016 11.511 -0.1011 0.2950 0.4154 12186TIP3 OH291180 0.336 3.816 12.495 0.2674 -0.2201 -0.5045 12186TIP3 H191181 0.387 3.844 12.571 -0.5893 -2.3593 0.9523 12186TIP3 H291182 0.364 3.726 12.479 -0.9041 -0.4209 -1.5602 12187TIP3 OH291183 6.699 3.669 9.066 0.0821 -0.0847 0.1374 12187TIP3 H191184 6.742 3.632 8.989 -0.4795 0.0762 -0.2632 12187TIP3 H291185 6.766 3.667 9.134 0.9960 0.9451 -0.6985 12188TIP3 OH291186 0.217 3.604 11.999 -1.0499 -0.4560 0.5353 12188TIP3 H191187 0.268 3.545 11.942 -0.3962 1.4008 -0.9116 12188TIP3 H291188 0.225 3.566 12.086 0.8551 -1.5336 -0.0479 12189TIP3 OH291189 5.507 10.414 10.814 -0.1749 -0.4504 -0.3614 12189TIP3 H191190 5.504 10.319 10.827 -1.9583 -0.2771 0.7580 12189TIP3 H291191 5.434 10.448 10.866 0.6766 1.5846 -0.4048 12190TIP3 OH291192 0.786 6.939 8.531 -0.0878 -0.2008 -0.5794 12190TIP3 H191193 0.870 6.907 8.565 0.1242 0.9298 0.0554 12190TIP3 H291194 0.735 6.861 8.513 0.2190 -0.9024 1.3356 12191TIP3 OH291195 0.165 10.436 10.826 0.1857 -0.0592 -0.2271 12191TIP3 H191196 0.255 10.405 10.816 0.3089 0.9513 -3.3337 12191TIP3 H291197 0.174 10.529 10.845 -0.2369 -0.3609 1.5933 12192TIP3 OH291198 6.691 9.325 10.628 -0.1820 0.7572 0.4136 12192TIP3 H191199 6.756 9.257 10.645 -1.4744 -1.0590 -1.3556 12192TIP3 H291200 6.672 9.362 10.714 1.4778 -0.2411 1.2772 12193TIP3 OH291201 8.541 0.838 12.845 0.1842 -0.4827 -0.6298 12193TIP3 H191202 8.606 0.801 12.905 -0.2453 1.2040 0.9682 12193TIP3 H291203 8.582 0.832 12.759 1.6540 -1.2131 0.0818 12194TIP3 OH291204 8.660 1.186 14.258 -0.1294 0.1306 0.1009 12194TIP3 H191205 8.576 1.173 14.302 -0.0142 0.0293 0.2868 12194TIP3 H291206 8.724 1.192 14.328 0.1993 -1.0852 -0.0810 12195TIP3 OH291207 5.410 3.273 10.050 -0.2800 0.4210 0.3157 12195TIP3 H191208 5.337 3.221 10.017 -1.8733 2.8704 -0.2906 12195TIP3 H291209 5.369 3.348 10.093 1.8783 1.5721 0.5342 12196TIP3 OH291210 10.904 11.501 14.444 -0.3981 -0.3094 0.3674 12196TIP3 H191211 10.978 11.540 14.396 -1.3233 0.5468 -0.4042 12196TIP3 H291212 10.858 11.449 14.378 -1.2257 0.2255 0.5208 12197TIP3 OH291213 7.918 10.544 9.308 0.3860 -0.1708 -0.2522 12197TIP3 H191214 7.884 10.476 9.250 1.7362 -1.5089 0.4601 12197TIP3 H291215 7.961 10.606 9.250 -1.9369 0.8178 -1.0303 12198TIP3 OH291216 6.337 1.947 9.780 0.0383 0.1053 -0.0838 12198TIP3 H191217 6.385 1.865 9.779 3.5722 1.8044 3.3877 12198TIP3 H291218 6.388 2.006 9.726 0.4873 1.2618 1.5281 12199TIP3 OH291219 2.574 3.523 12.488 0.5280 0.1671 -0.1300 12199TIP3 H191220 2.662 3.550 12.514 0.1225 1.0678 0.3471 12199TIP3 H291221 2.521 3.533 12.567 -0.4319 1.6179 -0.9183 12200TIP3 OH291222 2.358 8.117 8.765 0.6939 0.4798 -0.2431 12200TIP3 H191223 2.405 8.197 8.744 1.6037 0.8157 2.7190 12200TIP3 H291224 2.269 8.132 8.733 1.5070 1.5206 -2.1525 12201TIP3 OH291225 11.421 0.020 8.505 0.1355 -0.6162 -0.4622 12201TIP3 H191226 11.398 -0.010 8.593 1.4463 1.3095 0.6127 12201TIP3 H291227 11.376 0.104 8.495 1.8715 0.3429 -0.6352 12202TIP3 OH291228 4.932 3.439 9.326 -0.0543 -0.2027 0.2514 12202TIP3 H191229 4.836 3.445 9.332 -0.1633 -1.6089 0.2213 12202TIP3 H291230 4.948 3.349 9.297 1.2681 0.1507 -0.1387 12203TIP3 OH291231 9.140 5.775 9.126 0.0021 0.3862 0.1115 12203TIP3 H191232 9.231 5.752 9.106 0.4538 -0.3614 2.5816 12203TIP3 H291233 9.089 5.700 9.096 0.2084 0.7038 -1.0694 12204TIP3 OH291234 4.842 0.223 7.068 -0.5205 -0.2662 -0.5134 12204TIP3 H191235 4.935 0.204 7.057 -0.1544 -1.1592 3.1136 12204TIP3 H291236 4.837 0.318 7.067 0.4145 -0.2032 -0.7067 12205TIP3 OH291237 9.934 11.388 8.246 0.0046 -0.2569 0.3686 12205TIP3 H191238 9.922 11.483 8.246 -0.0535 -0.1985 -2.0857 12205TIP3 H291239 9.845 11.353 8.256 -0.0897 -0.0313 0.3256 12206TIP3 OH291240 5.513 8.481 14.900 -0.7850 0.1040 -0.1655 12206TIP3 H191241 5.536 8.543 14.969 -0.9965 0.1828 -0.1622 12206TIP3 H291242 5.594 8.469 14.850 0.3176 -2.5106 2.0381 12207TIP3 OH291243 9.233 10.280 11.372 -1.0453 0.0939 0.3219 12207TIP3 H191244 9.206 10.219 11.303 0.4629 0.6882 -0.8423 12207TIP3 H291245 9.213 10.234 11.453 0.5658 -2.2605 -0.4947 12208TIP3 OH291246 6.769 0.434 13.491 -0.0228 -0.0529 0.2680 12208TIP3 H191247 6.795 0.397 13.575 2.2582 -1.5221 -0.9877 12208TIP3 H291248 6.709 0.506 13.514 -0.3922 -1.1259 3.0445 12209TIP3 OH291249 11.188 7.991 13.096 -0.1580 -0.3350 -0.3407 12209TIP3 H191250 11.162 7.973 13.006 -0.7020 -2.0841 0.1281 12209TIP3 H291251 11.141 7.926 13.148 1.4471 -0.4481 1.0458 12210TIP3 OH291252 6.636 3.136 12.169 0.3713 0.3929 -0.0460 12210TIP3 H191253 6.671 3.075 12.104 0.5854 0.7140 -0.2359 12210TIP3 H291254 6.713 3.178 12.206 0.2932 -0.2549 0.8886 12211TIP3 OH291255 0.280 1.890 8.244 -0.7221 -0.3124 0.3284 12211TIP3 H191256 0.351 1.937 8.289 -0.4651 0.0160 -0.4151 12211TIP3 H291257 0.200 1.935 8.272 -0.6118 -0.4749 0.9129 12212TIP3 OH291258 8.845 10.734 9.886 0.2606 -0.4401 -0.1011 12212TIP3 H191259 8.890 10.758 9.805 -0.5561 0.1242 -0.4001 12212TIP3 H291260 8.770 10.793 9.890 -1.4280 -2.4187 -0.4992 12213TIP3 OH291261 2.604 1.845 10.489 -0.1548 -0.5350 -0.4785 12213TIP3 H191262 2.535 1.834 10.554 0.1230 -0.6340 -0.2027 12213TIP3 H291263 2.559 1.883 10.413 -0.6285 -1.1923 -0.5267 12214TIP3 OH291264 4.430 6.211 11.320 0.4405 -0.5415 -0.0904 12214TIP3 H191265 4.464 6.122 11.306 0.5429 -0.5715 0.3411 12214TIP3 H291266 4.507 6.262 11.348 0.7056 0.0402 -1.7735 12215TIP3 OH291267 6.600 1.771 13.987 0.0734 -0.2209 -0.6159 12215TIP3 H191268 6.634 1.771 14.076 0.9917 1.6656 -0.9189 12215TIP3 H291269 6.506 1.757 13.997 -0.2334 2.2667 0.8680 12216TIP3 OH291270 5.387 2.844 11.979 -0.1356 0.4926 -0.1556 12216TIP3 H191271 5.339 2.923 12.002 -0.3089 0.6831 -1.1317 12216TIP3 H291272 5.362 2.826 11.888 0.7017 -0.1005 -0.2792 12217TIP3 OH291273 9.934 3.722 10.592 0.2652 -0.3489 0.1319 12217TIP3 H191274 9.998 3.710 10.662 -1.3626 -0.2700 1.6933 12217TIP3 H291275 9.943 3.644 10.537 2.8287 0.4213 -0.7157 12218TIP3 OH291276 10.582 3.908 11.919 0.1895 -0.2806 -0.0001 12218TIP3 H191277 10.627 3.991 11.905 -0.6013 0.4025 1.3358 12218TIP3 H291278 10.543 3.888 11.833 0.7227 0.5189 -0.4426 12219TIP3 OH291279 6.299 0.501 12.338 0.1554 -0.0198 -0.6704 12219TIP3 H191280 6.380 0.476 12.381 -0.7885 0.2240 1.3625 12219TIP3 H291281 6.282 0.430 12.276 0.4264 -1.5797 0.9680 12220TIP3 OH291282 11.483 2.759 9.470 0.1170 0.5615 -0.5529 12220TIP3 H191283 11.474 2.664 9.462 -1.5618 0.5632 0.7501 12220TIP3 H291284 11.571 2.772 9.505 0.2159 -0.5510 -0.3540 12221TIP3 OH291285 5.675 5.428 10.172 0.5250 0.0999 -0.1389 12221TIP3 H191286 5.675 5.403 10.264 -0.7873 -1.4293 -0.5020 12221TIP3 H291287 5.758 5.395 10.137 0.9305 0.4978 0.4350 12222TIP3 OH291288 3.150 2.173 7.129 0.3405 0.1513 -0.1542 12222TIP3 H191289 3.093 2.191 7.054 0.8370 -1.0915 -0.8436 12222TIP3 H291290 3.238 2.192 7.097 0.3208 2.8980 1.1636 12223TIP3 OH291291 6.609 11.102 7.983 0.1919 0.8770 0.4150 12223TIP3 H191292 6.583 11.011 7.968 1.6920 0.6548 -1.1153 12223TIP3 H291293 6.661 11.100 8.062 0.8177 0.2674 -0.0027 12224TIP3 OH291294 8.400 3.879 9.402 -0.4692 -0.0081 0.9963 12224TIP3 H191295 8.357 3.823 9.339 -0.3464 -0.3657 1.2286 12224TIP3 H291296 8.334 3.945 9.425 0.5685 2.5193 -2.3497 12225TIP3 OH291297 0.543 1.535 12.831 0.1984 0.4232 -0.2849 12225TIP3 H191298 0.472 1.472 12.822 0.4235 0.2243 -0.7140 12225TIP3 H291299 0.623 1.482 12.827 0.3659 0.5357 1.0848 12226TIP3 OH291300 9.875 2.471 8.630 0.7525 0.1355 -0.1877 12226TIP3 H191301 9.812 2.436 8.693 1.1300 0.5318 0.4170 12226TIP3 H291302 9.861 2.418 8.551 -1.5516 1.3427 -0.6878 12227TIP3 OH291303 0.201 7.636 10.112 -0.6093 -0.1221 0.3100 12227TIP3 H191304 0.157 7.707 10.064 0.0988 0.3645 0.3632 12227TIP3 H291305 0.275 7.679 10.156 0.0437 -0.9588 0.0599 12228TIP3 OH291306 7.290 10.404 9.055 0.3478 -0.2725 0.5869 12228TIP3 H191307 7.358 10.337 9.047 0.6378 -0.0733 1.2594 12228TIP3 H291308 7.284 10.442 8.968 0.5477 -0.8198 0.3259 12229TIP3 OH291309 8.658 1.178 11.007 0.6783 -0.5203 -0.4367 12229TIP3 H191310 8.662 1.274 11.016 3.2251 -0.6878 1.7208 12229TIP3 H291311 8.610 1.149 11.085 -1.1962 -1.0125 -1.7184 12230TIP3 OH291312 6.782 8.616 14.042 0.1310 0.3832 -0.2938 12230TIP3 H191313 6.746 8.636 13.955 -1.4701 0.8370 0.4235 12230TIP3 H291314 6.710 8.572 14.088 1.7635 -2.2165 0.0132 12231TIP3 OH291315 0.818 1.516 12.593 -0.1991 0.3153 -0.0139 12231TIP3 H191316 0.811 1.422 12.574 1.3351 0.1684 -0.0075 12231TIP3 H291317 0.859 1.520 12.680 -0.3127 0.9876 0.0129 12232TIP3 OH291318 2.273 3.368 13.625 0.0927 -0.5122 0.5460 12232TIP3 H191319 2.314 3.444 13.583 0.2708 -0.1387 1.3627 12232TIP3 H291320 2.236 3.403 13.706 -0.9553 -1.0582 0.3074 12233TIP3 OH291321 7.590 5.092 14.241 -0.0862 0.3226 -0.3111 12233TIP3 H191322 7.595 5.153 14.168 -0.2692 -0.5191 -1.0502 12233TIP3 H291323 7.587 5.005 14.200 0.5708 -0.2139 0.7138 12234TIP3 OH291324 10.867 10.176 11.976 -0.0767 0.2075 0.4041 12234TIP3 H191325 10.890 10.264 12.007 1.3721 0.6337 -1.6870 12234TIP3 H291326 10.950 10.135 11.957 -0.8140 -0.9684 -0.3888 12235TIP3 OH291327 4.339 1.633 15.178 0.3524 -0.3760 -0.0911 12235TIP3 H191328 4.243 1.639 15.179 0.4274 1.7134 -0.5583 12235TIP3 H291329 4.358 1.579 15.102 -0.4551 1.4636 -1.7064 12236TIP3 OH291330 10.245 5.855 9.187 -0.2348 -0.2828 0.1156 12236TIP3 H191331 10.210 5.766 9.194 2.2364 -1.2315 1.7954 12236TIP3 H291332 10.213 5.900 9.265 0.1659 -0.3449 0.3175 12237TIP3 OH291333 10.835 6.883 9.290 0.1755 0.1306 -0.4179 12237TIP3 H191334 10.907 6.832 9.252 0.3067 -2.1550 2.5027 12237TIP3 H291335 10.876 6.932 9.362 -0.5108 2.2068 -1.3633 12238TIP3 OH291336 3.947 5.900 10.987 -0.2229 -0.1347 -0.3659 12238TIP3 H191337 3.927 5.879 11.079 1.4951 2.7046 0.7741 12238TIP3 H291338 3.969 5.993 10.988 -0.7974 0.1483 -3.8325 12239TIP3 OH291339 6.574 10.101 12.084 -0.0352 0.1368 0.4893 12239TIP3 H191340 6.566 10.008 12.067 0.4098 0.1438 0.2255 12239TIP3 H291341 6.590 10.140 11.998 -2.3720 0.7226 0.2485 12240TIP3 OH291342 1.713 2.245 9.916 -0.4247 0.4861 0.0869 12240TIP3 H191343 1.800 2.286 9.913 -1.2187 2.3081 -2.8417 12240TIP3 H291344 1.712 2.187 9.840 -2.2745 1.8582 -1.0390 12241TIP3 OH291345 8.184 5.735 9.711 0.9340 -0.4977 -0.8336 12241TIP3 H191346 8.246 5.733 9.784 -0.7225 -0.5838 0.6317 12241TIP3 H291347 8.162 5.643 9.695 -0.3124 -0.3685 0.0203 12242TIP3 OH291348 7.608 3.604 9.855 -0.3090 0.4857 -0.7033 12242TIP3 H191349 7.630 3.610 9.762 0.0798 -0.0104 -0.6473 12242TIP3 H291350 7.592 3.694 9.882 1.8965 0.9432 -0.6917 12243TIP3 OH291351 1.834 11.289 13.794 -0.0711 -0.2869 -0.1843 12243TIP3 H191352 1.928 11.277 13.808 -0.3399 -1.7840 0.4456 12243TIP3 H291353 1.828 11.338 13.711 1.2134 -1.8447 -1.2408 12244TIP3 OH291354 9.406 7.129 8.072 0.5506 0.2076 -0.0879 12244TIP3 H191355 9.336 7.110 8.136 0.7071 -0.6269 -0.1566 12244TIP3 H291356 9.475 7.169 8.125 0.0569 0.9903 -0.0078 12245TIP3 OH291357 4.161 6.147 11.408 0.2338 -0.1789 0.1228 12245TIP3 H191358 4.112 6.149 11.326 1.7755 -1.9264 -0.9024 12245TIP3 H291359 4.233 6.209 11.394 -0.4798 0.8437 0.8536 12246TIP3 OH291360 1.330 4.077 13.363 0.0531 0.6675 -0.0972 12246TIP3 H191361 1.334 4.019 13.286 1.2928 1.0535 -0.3482 12246TIP3 H291362 1.240 4.109 13.364 -0.1723 0.0991 -0.9745 12247TIP3 OH291363 9.964 4.474 10.832 -0.3707 -0.3496 -0.4181 12247TIP3 H191364 9.989 4.428 10.912 -3.0368 0.5218 1.0202 12247TIP3 H291365 9.956 4.404 10.767 -0.7655 -1.4431 0.7633 12248TIP3 OH291366 5.264 10.877 8.082 -0.4231 -0.1479 -0.3941 12248TIP3 H191367 5.273 10.940 8.154 -1.2430 -1.4710 0.9137 12248TIP3 H291368 5.173 10.885 8.054 -0.3425 -0.2639 -0.6983 12249TIP3 OH291369 1.045 1.640 8.136 -0.5774 -0.2520 -0.1987 12249TIP3 H191370 1.010 1.657 8.223 -1.4731 0.7750 -0.7475 12249TIP3 H291371 1.078 1.724 8.105 1.1620 -0.9085 -0.2599 12250TIP3 OH291372 3.421 7.131 9.859 -0.4900 -0.0027 -0.4482 12250TIP3 H191373 3.354 7.064 9.874 0.3985 -0.7560 0.2892 12250TIP3 H291374 3.424 7.180 9.942 0.0536 -0.1477 -0.3792 12251TIP3 OH291375 1.086 0.299 8.856 -0.6811 0.2151 0.1304 12251TIP3 H191376 1.039 0.327 8.777 0.3956 -0.2683 -0.7086 12251TIP3 H291377 1.097 0.380 8.907 -0.3847 0.7657 -0.7660 12252TIP3 OH291378 0.191 7.156 9.565 0.2317 0.0782 0.3804 12252TIP3 H191379 0.136 7.194 9.496 0.6894 -1.1892 -0.7350 12252TIP3 H291380 0.275 7.202 9.556 0.6097 -0.7704 -0.5986 12253TIP3 OH291381 0.779 4.384 11.206 0.0614 0.0830 -0.5106 12253TIP3 H191382 0.722 4.372 11.131 -1.4811 -0.3383 0.6833 12253TIP3 H291383 0.849 4.320 11.194 -0.1522 0.0426 -1.5805 12254TIP3 OH291384 10.291 0.534 12.196 0.1140 0.0010 0.3076 12254TIP3 H191385 10.249 0.472 12.255 0.2851 0.5688 1.0293 12254TIP3 H291386 10.343 0.591 12.252 -1.2732 1.8071 -0.1680 12255TIP3 OH291387 9.675 8.315 9.416 -0.1683 -0.3274 -0.1159 12255TIP3 H191388 9.698 8.406 9.434 -0.6478 -0.4452 1.2066 12255TIP3 H291389 9.580 8.314 9.411 -0.1313 -0.6339 -0.9079 12256TIP3 OH291390 10.028 2.087 14.396 -1.2707 0.1593 -0.0331 12256TIP3 H191391 10.050 2.064 14.305 -0.9121 0.7012 -0.0847 12256TIP3 H291392 10.077 2.024 14.449 0.8320 1.6141 -0.1269 12257TIP3 OH291393 11.117 3.223 8.697 0.7465 0.0015 -0.2669 12257TIP3 H191394 11.062 3.178 8.634 1.0203 -1.9792 0.8225 12257TIP3 H291395 11.073 3.211 8.781 1.1407 1.2902 0.1560 12258TIP3 OH291396 7.552 10.011 9.214 -0.5954 -0.6474 0.0615 12258TIP3 H191397 7.477 9.968 9.255 -0.4656 -0.9928 -0.0603 12258TIP3 H291398 7.562 9.968 9.130 -0.4028 -0.4412 -0.0234 12259TIP3 OH291399 11.498 9.747 8.392 -0.5890 0.5182 -0.0117 12259TIP3 H191400 11.452 9.815 8.442 -1.4100 -0.4291 0.5584 12259TIP3 H291401 11.587 9.748 8.427 -1.5357 -1.2254 2.7164 12260TIP3 OH291402 4.345 7.532 8.371 -0.2503 -0.0422 0.0592 12260TIP3 H191403 4.434 7.511 8.344 -0.0141 1.0819 -0.0670 12260TIP3 H291404 4.346 7.626 8.389 -1.5714 0.1331 -0.6108 12261TIP3 OH291405 6.454 3.319 12.465 0.2159 0.0206 -0.1531 12261TIP3 H191406 6.418 3.333 12.553 0.0107 0.5524 -0.3163 12261TIP3 H291407 6.474 3.225 12.462 -0.1662 -0.0836 0.3153 12262TIP3 OH291408 2.880 0.116 10.319 0.0181 0.8842 -0.0215 12262TIP3 H191409 2.879 0.034 10.370 -1.5348 0.6351 -0.4037 12262TIP3 H291410 2.848 0.090 10.233 0.7864 1.6690 -0.5561 12263TIP3 OH291411 8.686 3.053 11.947 0.2013 0.1928 -0.2846 12263TIP3 H191412 8.668 3.143 11.974 -3.8833 0.4944 -3.1153 12263TIP3 H291413 8.684 3.056 11.851 1.7693 -2.6815 -0.5134 12264TIP3 OH291414 9.642 5.459 12.176 0.8345 0.4835 -0.4201 12264TIP3 H191415 9.647 5.389 12.241 -0.3553 0.9817 0.2373 12264TIP3 H291416 9.617 5.416 12.095 -3.0587 0.4002 0.6231 12265TIP3 OH291417 9.649 1.754 14.810 -0.0192 -0.3349 -0.0042 12265TIP3 H191418 9.665 1.760 14.904 -0.9866 -0.5028 0.1805 12265TIP3 H291419 9.650 1.661 14.791 -2.6904 -0.5442 0.4060 12266TIP3 OH291420 5.217 3.187 11.292 0.0334 0.4041 -0.3772 12266TIP3 H191421 5.295 3.202 11.238 -0.6866 -0.6073 -1.7620 12266TIP3 H291422 5.171 3.271 11.291 0.4608 0.6419 -0.6145 12267TIP3 OH291423 1.578 5.293 9.561 -0.4189 0.1697 0.0928 12267TIP3 H191424 1.588 5.290 9.656 1.8823 0.0519 -0.1054 12267TIP3 H291425 1.549 5.205 9.537 0.8450 -0.3818 0.5365 12268TIP3 OH291426 10.158 6.360 8.569 -0.6475 -0.1248 -0.2091 12268TIP3 H191427 10.204 6.428 8.619 -0.0041 -0.0373 -0.8923 12268TIP3 H291428 10.141 6.290 8.633 0.4453 -0.1520 0.0782 12269TIP3 OH291429 10.338 7.364 12.029 0.4942 -0.1179 -0.1300 12269TIP3 H191430 10.404 7.431 12.017 -0.5257 1.7552 3.3607 12269TIP3 H291431 10.277 7.376 11.957 0.8608 2.1038 -0.1125 12270TIP3 OH291432 1.531 0.025 8.590 0.3886 -0.5542 0.2440 12270TIP3 H191433 1.460 -0.016 8.640 0.8492 -0.9236 0.6024 12270TIP3 H291434 1.575 0.082 8.653 1.0663 -1.1355 0.3000 12271TIP3 OH291435 0.072 2.294 7.632 0.5038 0.2191 0.6335 12271TIP3 H191436 0.060 2.372 7.577 0.6672 0.1307 0.4672 12271TIP3 H291437 0.163 2.268 7.615 0.5456 0.1775 0.9304 12272TIP3 OH291438 2.233 7.669 13.955 -0.8561 -0.4511 -0.3771 12272TIP3 H191439 2.170 7.653 13.885 -0.6193 0.6624 -0.8590 12272TIP3 H291440 2.268 7.755 13.936 -1.5147 0.3141 1.6690 12273TIP3 OH291441 1.186 4.830 9.208 -0.2509 -0.0956 0.0736 12273TIP3 H191442 1.159 4.922 9.202 -0.7043 -0.1277 1.3322 12273TIP3 H291443 1.192 4.801 9.117 1.2872 1.5655 -0.4219 12274TIP3 OH291444 7.542 8.413 12.941 -0.6041 -0.7209 -0.2945 12274TIP3 H191445 7.458 8.408 12.897 -0.6029 -0.1362 -0.3752 12274TIP3 H291446 7.535 8.351 13.014 -1.2323 -0.4197 -0.0882 12275TIP3 OH291447 1.213 3.807 14.031 0.0727 0.1609 0.0453 12275TIP3 H191448 1.188 3.733 13.976 1.0254 -0.2058 0.0926 12275TIP3 H291449 1.255 3.868 13.970 3.3826 -1.2981 0.6660 12276TIP3 OH291450 3.928 1.234 8.713 0.2989 -0.1306 -0.3092 12276TIP3 H191451 3.875 1.163 8.675 0.8976 -0.3820 -0.6869 12276TIP3 H291452 3.987 1.260 8.643 1.4934 -0.6699 0.4664 12277TIP3 OH291453 10.940 9.309 8.005 -0.1297 0.7329 0.0919 12277TIP3 H191454 11.003 9.238 8.017 1.1993 1.7290 -0.6890 12277TIP3 H291455 10.978 9.383 8.053 -0.2706 1.5781 -1.0455 12278TIP3 OH291456 11.403 3.393 10.864 -0.0202 -0.5491 -0.4323 12278TIP3 H191457 11.382 3.482 10.893 0.4893 -0.2597 -0.9267 12278TIP3 H291458 11.318 3.350 10.855 -0.2037 -0.9723 2.3876 12279TIP3 OH291459 5.350 5.892 10.168 -0.1829 0.0996 -0.7539 12279TIP3 H191460 5.309 5.844 10.096 -2.8928 -1.8300 1.8185 12279TIP3 H291461 5.393 5.824 10.220 1.9584 1.4830 -0.5884 12280TIP3 OH291462 1.104 4.650 9.020 0.2832 0.1716 -0.7168 12280TIP3 H191463 1.028 4.707 9.022 0.3279 0.2141 0.6223 12280TIP3 H291464 1.104 4.613 8.931 -0.9544 0.6058 -0.9181 12281TIP3 OH291465 1.382 9.890 10.619 0.0879 0.0084 -0.2743 12281TIP3 H191466 1.458 9.852 10.662 -0.3520 -1.3268 -0.6424 12281TIP3 H291467 1.320 9.908 10.690 1.3187 2.6302 0.2419 12282TIP3 OH291468 6.222 0.074 9.002 -0.7801 0.0247 0.4615 12282TIP3 H191469 6.293 0.127 8.966 -0.2647 -1.6483 -1.1434 12282TIP3 H291470 6.147 0.093 8.946 -0.8592 -0.1928 0.4919 12283TIP3 OH291471 4.593 7.632 9.070 0.2363 0.5666 -0.1419 12283TIP3 H191472 4.678 7.608 9.106 1.1614 1.2842 -1.7038 12283TIP3 H291473 4.581 7.723 9.098 -0.0854 0.4227 0.1890 12284TIP3 OH291474 1.617 4.544 14.505 -0.9865 0.3621 -0.1508 12284TIP3 H191475 1.647 4.628 14.470 -2.3860 1.2937 0.7366 12284TIP3 H291476 1.529 4.563 14.539 -0.3751 -0.8308 2.3457 12285TIP3 OH291477 5.950 3.670 11.265 0.4747 -0.1350 -0.0650 12285TIP3 H191478 5.951 3.608 11.338 0.2505 -1.4172 -1.0990 12285TIP3 H291479 6.038 3.663 11.227 0.5562 0.4373 0.0196 12286TIP3 OH291480 9.378 2.589 11.269 0.2704 0.2049 -0.0007 12286TIP3 H191481 9.422 2.654 11.324 0.5530 1.0010 -1.1196 12286TIP3 H291482 9.383 2.507 11.319 -0.8920 1.1960 1.8739 12287TIP3 OH291483 5.638 1.233 12.500 0.2086 0.4186 -0.2179 12287TIP3 H191484 5.729 1.253 12.476 1.1633 -1.9154 1.0315 12287TIP3 H291485 5.596 1.318 12.510 2.8675 1.6801 1.2440 12288TIP3 OH291486 7.396 10.345 11.413 -0.1429 -0.0345 0.2231 12288TIP3 H191487 7.322 10.289 11.435 -0.2572 -0.1704 -0.4827 12288TIP3 H291488 7.409 10.332 11.320 0.1240 0.7688 0.1369 12289TIP3 OH291489 1.474 8.229 8.128 0.0229 -0.2684 -0.1762 12289TIP3 H191490 1.435 8.285 8.196 0.9530 -0.9553 0.9696 12289TIP3 H291491 1.511 8.290 8.065 0.2237 0.4094 0.5823 12290TIP3 OH291492 4.204 6.191 8.949 0.0042 -0.0581 0.5276 12290TIP3 H191493 4.110 6.197 8.935 -0.1910 -3.1337 -0.0278 12290TIP3 H291494 4.214 6.119 9.011 2.0605 -0.4891 -0.2541 12291TIP3 OH291495 11.532 10.119 13.133 -0.0289 0.1677 -0.4563 12291TIP3 H191496 11.480 10.056 13.183 -1.1578 1.0108 -0.5267 12291TIP3 H291497 11.500 10.112 13.043 -1.3600 1.9680 -0.1795 12292TIP3 OH291498 8.377 5.499 14.330 -0.2654 0.1703 -0.0521 12292TIP3 H191499 8.408 5.507 14.420 -1.8362 0.4148 0.4947 12292TIP3 H291500 8.353 5.589 14.305 -1.6900 -0.1715 0.0060 12293TIP3 OH291501 0.572 3.747 11.327 -0.1383 0.2339 -0.5927 12293TIP3 H191502 0.619 3.665 11.338 -2.9731 -1.2807 1.4231 12293TIP3 H291503 0.525 3.737 11.244 -0.3608 -0.1224 -0.4255 12294TIP3 OH291504 0.076 4.244 10.962 -0.0606 -0.2336 -0.0907 12294TIP3 H191505 0.063 4.242 11.056 0.6690 -0.7366 0.0128 12294TIP3 H291506 -0.012 4.244 10.925 -0.3490 -0.7892 0.5787 12295TIP3 OH291507 5.503 4.862 11.876 -0.0648 0.2274 0.0985 12295TIP3 H191508 5.576 4.871 11.938 -1.4775 0.1626 1.8484 12295TIP3 H291509 5.517 4.777 11.835 0.1373 -0.4033 1.4183 12296TIP3 OH291510 1.690 5.298 8.979 -0.4119 0.0755 0.2117 12296TIP3 H191511 1.763 5.280 9.038 0.1682 0.6431 -0.3128 12296TIP3 H291512 1.624 5.233 9.002 0.2756 -0.4744 0.6747 12297TIP3 OH291513 7.009 7.307 9.308 0.2107 -0.3749 1.0423 12297TIP3 H191514 7.027 7.378 9.370 0.5151 1.3007 -0.8728 12297TIP3 H291515 7.085 7.305 9.250 -0.9229 -0.5251 -0.5035 12298TIP3 OH291516 3.787 6.239 12.138 0.1686 -0.6195 -0.0326 12298TIP3 H191517 3.718 6.287 12.093 -0.9808 -1.6301 0.6049 12298TIP3 H291518 3.754 6.149 12.145 0.7474 -0.7254 1.9066 12299TIP3 OH291519 10.105 7.478 11.078 0.0720 -0.2076 -0.6315 12299TIP3 H191520 10.150 7.402 11.041 -2.2454 -1.9402 -0.0864 12299TIP3 H291521 10.137 7.483 11.168 1.7526 0.7844 -1.2344 12300TIP3 OH291522 10.306 2.219 14.098 -0.2609 0.1741 -0.2073 12300TIP3 H191523 10.349 2.282 14.155 -1.9124 2.6228 -1.5105 12300TIP3 H291524 10.375 2.156 14.076 1.2798 1.0829 1.7184 12301TIP3 OH291525 10.298 5.691 10.955 -0.6121 -0.5772 -0.0522 12301TIP3 H191526 10.245 5.625 10.911 0.0694 -0.2806 -1.3469 12301TIP3 H291527 10.312 5.759 10.889 -2.5907 1.6842 1.6622 12302TIP3 OH291528 11.110 5.050 14.439 0.0854 0.3056 -0.0177 12302TIP3 H191529 11.115 4.985 14.509 0.4234 0.2787 -0.0660 12302TIP3 H291530 11.192 5.039 14.390 -1.2145 -1.4104 -1.9524 12303TIP3 OH291531 9.365 1.611 9.442 -0.0753 -0.0371 0.5849 12303TIP3 H191532 9.376 1.544 9.375 1.7492 1.9037 -1.2372 12303TIP3 H291533 9.278 1.646 9.427 0.2918 0.3465 -0.8400 12304TIP3 OH291534 3.995 7.214 8.347 -0.4641 -0.1319 0.3237 12304TIP3 H191535 4.014 7.184 8.258 -2.1911 1.5019 -0.6672 12304TIP3 H291536 3.915 7.168 8.371 -0.5639 0.2058 0.6364 12305TIP3 OH291537 0.657 1.916 8.241 -0.0300 -0.4905 -0.3157 12305TIP3 H191538 0.642 1.901 8.147 -0.2018 -0.1815 -0.3383 12305TIP3 H291539 0.636 1.832 8.282 -1.1858 -0.2682 -0.4144 12306TIP3 OH291540 6.558 4.831 15.017 -0.2658 0.2986 0.3370 12306TIP3 H191541 6.556 4.921 14.986 -0.2364 0.4470 0.7737 12306TIP3 H291542 6.555 4.779 14.936 -0.3070 0.6849 0.0846 12307TIP3 OH291543 5.969 10.090 12.361 -0.0350 0.3258 -0.8770 12307TIP3 H191544 5.999 10.093 12.452 2.9071 -1.7654 -1.5945 12307TIP3 H291545 5.897 10.027 12.361 -0.4502 0.7861 0.0668 12308TIP3 OH291546 0.069 5.657 11.436 0.1315 -0.6967 0.2468 12308TIP3 H191547 0.159 5.647 11.406 -0.2651 -1.0359 -0.8653 12308TIP3 H291548 0.077 5.664 11.531 1.2716 -1.3495 0.2207 12309TIP3 OH291549 10.463 0.805 8.049 0.2967 -0.2968 0.6347 12309TIP3 H191550 10.413 0.862 7.992 0.8387 0.4081 0.8556 12309TIP3 H291551 10.474 0.855 8.130 -0.8840 -1.4627 1.5597 12310TIP3 OH291552 2.317 1.961 10.494 0.1217 -0.1702 0.3400 12310TIP3 H191553 2.250 1.964 10.426 -0.4058 0.9804 0.8942 12310TIP3 H291554 2.284 1.897 10.557 -0.9092 1.0040 1.0397 12311TIP3 OH291555 2.606 3.900 13.096 -0.4629 -0.3958 -0.4300 12311TIP3 H191556 2.688 3.898 13.047 -1.0738 1.9620 -1.7169 12311TIP3 H291557 2.588 3.808 13.116 1.1054 -1.2286 -2.4299 12312TIP3 OH291558 11.134 7.566 10.135 0.3577 -0.3994 -0.7183 12312TIP3 H191559 11.065 7.533 10.077 -0.8141 -0.0074 0.3983 12312TIP3 H291560 11.177 7.636 10.086 -0.9444 0.2657 -0.9400 12313TIP3 OH291561 0.039 4.792 2.798 0.2497 -0.3867 -0.0512 12313TIP3 H191562 0.082 4.741 2.867 1.1968 -0.5381 -0.7224 12313TIP3 H291563 0.009 4.872 2.842 0.3616 -0.7166 0.6382 12314TIP3 OH291564 0.277 9.851 9.702 -0.0747 0.2695 0.0545 12314TIP3 H191565 0.270 9.829 9.794 -1.5131 -0.6325 -0.2398 12314TIP3 H291566 0.327 9.779 9.663 -0.7698 -0.1283 -0.1158 12315TIP3 OH291567 11.251 9.150 15.276 -0.2848 -0.0123 -0.1950 12315TIP3 H191568 11.208 9.141 15.361 -0.9133 -0.8504 -0.5860 12315TIP3 H291569 11.190 9.109 15.214 1.0074 -1.0927 -0.7918 12316TIP3 OH291570 3.707 4.620 12.352 -0.1123 -0.3930 0.7224 12316TIP3 H191571 3.739 4.536 12.383 -1.7300 -0.6265 1.8830 12316TIP3 H291572 3.699 4.674 12.431 1.6697 1.1776 -0.0862 12317TIP3 OH291573 6.286 4.162 10.559 -0.0359 0.6299 0.1602 12317TIP3 H191574 6.294 4.077 10.601 0.8585 -0.2808 -1.7602 12317TIP3 H291575 6.376 4.190 10.542 -0.3435 1.4602 -0.1935 12318TIP3 OH291576 6.565 10.999 11.091 -0.0196 0.1766 0.6060 12318TIP3 H191577 6.617 10.988 11.171 0.7940 3.3721 0.6395 12318TIP3 H291578 6.628 10.996 11.020 -0.3443 0.1983 0.3116 12319TIP3 OH291579 10.969 4.980 3.394 -0.2174 0.8614 -0.1953 12319TIP3 H191580 11.055 4.956 3.359 0.3622 1.2346 0.9443 12319TIP3 H291581 10.981 5.069 3.427 -0.8042 0.5820 0.7795 12320TIP3 OH291582 1.320 2.843 14.617 -0.4713 0.2217 -0.6158 12320TIP3 H191583 1.265 2.773 14.582 -1.4956 1.6231 -1.9974 12320TIP3 H291584 1.303 2.843 14.711 1.0272 -2.5636 -0.2625 12321TIP3 OH291585 9.432 2.586 11.720 -0.8670 -0.0101 -0.1107 12321TIP3 H191586 9.505 2.623 11.671 -1.2251 2.4918 1.0770 12321TIP3 H291587 9.355 2.606 11.668 -0.8655 -1.6235 -0.7938 12322TIP3 OH291588 3.721 2.865 13.295 0.2641 -0.5656 -0.7804 12322TIP3 H191589 3.705 2.774 13.271 -0.0815 -0.4754 -0.8993 12322TIP3 H291590 3.814 2.868 13.315 0.5656 -0.6724 -2.0483 12323TIP3 OH291591 11.473 3.765 11.224 0.8357 0.4391 -0.2640 12323TIP3 H191592 11.391 3.715 11.227 1.4193 -0.5422 0.1556 12323TIP3 H291593 11.540 3.702 11.252 1.6256 1.4330 0.1696 12324TIP3 OH291594 9.146 5.377 8.113 0.1668 0.5384 0.6876 12324TIP3 H191595 9.145 5.367 8.018 -0.4265 1.6752 0.5495 12324TIP3 H291596 9.084 5.312 8.145 -1.3351 1.6355 0.1068 12325TIP3 OH291597 8.462 3.459 9.370 -0.4780 -0.5277 -0.2893 12325TIP3 H191598 8.420 3.387 9.324 1.8703 -1.9634 -0.3148 12325TIP3 H291599 8.493 3.421 9.452 0.2095 0.6140 0.0028 12326TIP3 OH291600 1.266 1.796 12.527 0.0332 -0.0039 0.4775 12326TIP3 H191601 1.317 1.877 12.528 -0.7359 0.6550 -2.6833 12326TIP3 H291602 1.183 1.820 12.487 -1.1242 -1.9333 1.5730 12327TIP3 OH291603 3.373 10.810 12.489 -0.0713 -0.4893 -0.4674 12327TIP3 H191604 3.363 10.751 12.414 -1.2618 -2.1307 0.9200 12327TIP3 H291605 3.284 10.838 12.509 0.4913 2.1989 -1.3419 12328TIP3 OH291606 2.622 7.105 14.721 0.0490 0.3816 0.1111 12328TIP3 H191607 2.643 7.175 14.660 0.5526 -0.6582 -0.9394 12328TIP3 H291608 2.704 7.089 14.767 0.3033 -0.4317 -0.6116 12329TIP3 OH291609 7.645 4.543 3.078 -0.3018 -0.0072 -0.2751 12329TIP3 H191610 7.737 4.561 3.057 -0.0532 -2.1872 -1.3964 12329TIP3 H291611 7.647 4.462 3.128 -1.4971 1.2020 1.8666 12330TIP3 OH291612 5.894 8.796 13.075 0.2955 -0.2285 0.7986 12330TIP3 H191613 5.870 8.867 13.135 -0.9515 0.7842 -0.7903 12330TIP3 H291614 5.972 8.829 13.030 0.5177 -0.4510 1.0255 12331TIP3 OH291615 3.474 6.336 10.271 -0.0797 -0.3093 -0.4304 12331TIP3 H191616 3.558 6.329 10.315 -1.4000 -0.0280 2.3229 12331TIP3 H291617 3.415 6.373 10.337 -2.3249 -0.2796 -2.3235 12332TIP3 OH291618 3.997 11.065 8.942 0.3845 0.2346 -0.5575 12332TIP3 H191619 4.061 11.017 8.995 3.0231 1.2858 -2.5676 12332TIP3 H291620 3.964 11.133 9.000 0.8683 -0.5002 0.6189 12333TIP3 OH291621 2.159 6.341 11.204 0.2310 0.0884 0.2591 12333TIP3 H191622 2.119 6.274 11.259 0.5237 -1.3943 -1.2623 12333TIP3 H291623 2.192 6.293 11.128 -1.4108 2.2012 -1.9306 12334TIP3 OH291624 9.576 6.031 7.906 0.1610 -0.2182 -0.0179 12334TIP3 H191625 9.642 5.967 7.933 0.3885 0.0868 0.1705 12334TIP3 H291626 9.574 6.094 7.978 0.7144 0.5656 -0.6667 12335TIP3 OH291627 8.842 2.216 9.482 -0.2681 0.2960 0.0184 12335TIP3 H191628 8.883 2.147 9.533 -0.2482 0.2767 -0.0246 12335TIP3 H291629 8.753 2.184 9.467 -0.4835 0.5867 0.5979 12336TIP3 OH291630 1.817 5.757 13.568 -0.1589 0.1561 0.0661 12336TIP3 H191631 1.801 5.782 13.477 -1.3410 -0.1605 0.1767 12336TIP3 H291632 1.903 5.715 13.565 -1.0614 -1.7478 -1.3046 12337TIP3 OH291633 0.557 4.997 11.473 0.4063 -0.1198 -0.2465 12337TIP3 H191634 0.575 4.950 11.554 3.0189 -0.2904 -0.8445 12337TIP3 H291635 0.537 5.087 11.501 -2.4633 -0.9330 0.7459 12338TIP3 OH291636 10.203 4.880 11.050 0.0051 0.3728 0.3372 12338TIP3 H191637 10.270 4.902 10.986 -1.7184 1.4540 -1.1737 12338TIP3 H291638 10.248 4.888 11.135 1.9089 0.4997 -0.6263 12339TIP3 OH291639 9.902 4.182 8.038 -0.3975 0.0081 0.0239 12339TIP3 H191640 9.893 4.275 8.020 -0.7800 0.0112 0.2144 12339TIP3 H291641 9.920 4.177 8.132 1.9638 0.0179 -0.3679 12340TIP3 OH291642 4.227 2.397 12.570 0.2976 0.1552 0.5809 12340TIP3 H191643 4.284 2.444 12.509 -1.2541 -0.7439 -1.7052 12340TIP3 H291644 4.281 2.384 12.648 2.7219 0.5859 -0.9182 12341TIP3 OH291645 11.560 3.720 8.614 -0.4735 0.1686 -0.9166 12341TIP3 H191646 11.491 3.779 8.646 -0.5541 -0.5928 0.4065 12341TIP3 H291647 11.623 3.717 8.686 0.6847 0.4299 -1.9020 12342TIP3 OH291648 1.763 3.758 12.396 0.3252 -0.2474 0.1938 12342TIP3 H191649 1.837 3.703 12.420 0.3244 -0.4592 -0.2895 12342TIP3 H291650 1.730 3.791 12.480 1.8054 0.9549 0.3401 12343TIP3 OH291651 5.961 2.363 13.200 -0.5067 0.2016 -0.1884 12343TIP3 H191652 5.956 2.427 13.129 -2.5950 -0.0258 -0.3049 12343TIP3 H291653 6.051 2.368 13.230 0.5625 0.0326 -3.0694 12344TIP3 OH291654 11.319 6.954 14.455 -0.2200 -0.2261 0.5014 12344TIP3 H191655 11.344 7.011 14.527 1.3432 0.2305 -0.3762 12344TIP3 H291656 11.305 7.013 14.381 -1.3223 -0.7365 0.2787 12345TIP3 OH291657 1.512 4.631 7.767 -0.5519 0.1094 0.5195 12345TIP3 H191658 1.489 4.685 7.842 -2.2505 -0.0861 0.1713 12345TIP3 H291659 1.571 4.565 7.802 1.9366 2.3290 0.8878 12346TIP3 OH291660 5.773 4.951 14.761 -0.2147 -0.5739 -0.1053 12346TIP3 H191661 5.768 5.033 14.810 -1.1880 0.4745 -1.8752 12346TIP3 H291662 5.849 4.961 14.704 -0.8137 -0.5421 -0.9111 12347TIP3 OH291663 5.753 7.644 10.230 -0.4178 -0.1785 0.0274 12347TIP3 H191664 5.720 7.699 10.159 2.0962 0.7930 -0.5186 12347TIP3 H291665 5.746 7.554 10.197 -1.3905 0.0731 -0.4829 12348TIP3 OH291666 9.832 3.129 10.418 -0.0349 0.3698 0.0794 12348TIP3 H191667 9.874 3.049 10.448 1.7895 1.5948 0.9649 12348TIP3 H291668 9.889 3.200 10.448 -1.6923 2.0408 -0.4484 12349TIP3 OH291669 7.494 2.802 7.211 0.5355 -0.2956 0.0751 12349TIP3 H191670 7.441 2.757 7.145 -3.9361 0.5320 2.6865 12349TIP3 H291671 7.539 2.731 7.257 0.5599 -1.2215 -1.3137 12350TIP3 OH291672 10.865 2.381 12.335 -0.4701 0.8557 -0.1560 12350TIP3 H191673 10.877 2.314 12.402 0.4335 0.1407 -1.0104 12350TIP3 H291674 10.824 2.454 12.382 -1.8480 -0.4107 0.7144 12351TIP3 OH291675 3.642 2.643 8.722 0.1830 0.0448 -0.0117 12351TIP3 H191676 3.701 2.584 8.770 1.0888 1.7425 1.0613 12351TIP3 H291677 3.571 2.661 8.783 -0.2423 -0.1430 -0.4421 12352TIP3 OH291678 10.198 7.427 12.397 -0.3082 0.2351 -0.1416 12352TIP3 H191679 10.143 7.349 12.405 1.3053 -0.9151 0.1612 12352TIP3 H291680 10.179 7.460 12.309 -3.2058 1.2911 0.7676 12353TIP3 OH291681 5.992 5.395 12.049 -0.0200 -0.8701 0.5677 12353TIP3 H191682 5.931 5.440 11.990 -0.1279 -1.2923 0.3563 12353TIP3 H291683 6.001 5.308 12.012 3.4079 0.1503 -1.4453 12354TIP3 OH291684 7.458 2.633 11.921 -0.1849 0.2517 -0.0016 12354TIP3 H191685 7.462 2.558 11.861 1.3171 0.7536 -0.5902 12354TIP3 H291686 7.408 2.699 11.873 1.1740 0.7200 -0.8380 12355TIP3 OH291687 8.993 7.417 10.800 -0.1052 -0.7304 -0.4340 12355TIP3 H191688 8.971 7.480 10.731 -0.7845 -0.7703 -0.2637 12355TIP3 H291689 8.959 7.334 10.769 2.9933 -1.6083 -1.8293 12356TIP3 OH291690 0.101 4.668 8.644 0.6904 0.1113 -0.0887 12356TIP3 H191691 0.054 4.669 8.728 0.8522 -0.0684 0.0039 12356TIP3 H291692 0.166 4.737 8.652 -1.0873 2.0271 -1.0945 12357TIP3 OH291693 1.914 4.027 13.411 0.3094 -0.5131 -0.4975 12357TIP3 H191694 1.879 4.114 13.430 1.4953 0.7038 -3.3118 12357TIP3 H291695 1.842 3.967 13.430 -1.0519 1.2261 0.1041 12358TIP3 OH291696 7.831 8.105 12.575 0.5482 -0.0396 -0.1612 12358TIP3 H191697 7.812 8.160 12.499 -1.1229 -0.3458 -0.0209 12358TIP3 H291698 7.774 8.139 12.644 -0.1749 -1.5847 0.0610 12359TIP3 OH291699 11.186 2.347 13.029 0.2459 0.6721 0.1405 12359TIP3 H191700 11.103 2.370 13.068 1.0722 2.6552 0.8420 12359TIP3 H291701 11.225 2.430 13.002 2.8177 0.0404 1.5344 12360TIP3 OH291702 3.782 0.317 10.675 0.0237 0.3052 0.0845 12360TIP3 H191703 3.714 0.303 10.609 1.0079 1.9625 -1.3734 12360TIP3 H291704 3.808 0.230 10.703 -0.0967 -0.4699 -2.0755 12361TIP3 OH291705 2.522 9.605 11.621 -0.2613 -0.1989 0.5448 12361TIP3 H191706 2.469 9.679 11.650 0.6851 1.0438 -0.7494 12361TIP3 H291707 2.611 9.641 11.613 -0.2556 -0.6593 -2.7979 12362TIP3 OH291708 9.454 3.628 12.180 -0.5560 0.6097 0.2711 12362TIP3 H191709 9.527 3.639 12.241 -0.5830 1.5499 0.1461 12362TIP3 H291710 9.445 3.714 12.137 -0.6532 0.0283 -0.9206 12363TIP3 OH291711 0.142 7.926 8.126 -0.5127 0.1880 -0.1993 12363TIP3 H191712 0.162 7.834 8.105 -1.6088 0.3217 -2.0715 12363TIP3 H291713 0.048 7.927 8.142 -0.5790 1.0425 -0.6074 12364TIP3 OH291714 3.037 7.436 8.529 -0.1596 -0.5970 0.7140 12364TIP3 H191715 2.983 7.515 8.517 2.5446 1.4909 1.2022 12364TIP3 H291716 3.045 7.399 8.441 -0.1264 0.6646 0.1596 12365TIP3 OH291717 2.790 3.616 12.871 0.2037 0.0749 0.1181 12365TIP3 H191718 2.747 3.581 12.793 -0.7008 2.5163 -0.5688 12365TIP3 H291719 2.801 3.709 12.853 0.6878 0.5683 2.5853 12366TIP3 OH291720 10.662 3.623 13.458 0.1192 -0.6197 -0.2890 12366TIP3 H191721 10.652 3.529 13.446 1.0235 -0.6493 -0.8983 12366TIP3 H291722 10.576 3.653 13.488 0.1288 -1.7979 1.0276 12367TIP3 OH291723 2.701 2.569 10.311 -0.2729 -0.6367 -0.0296 12367TIP3 H191724 2.662 2.494 10.266 0.3664 -0.9342 -0.1005 12367TIP3 H291725 2.756 2.611 10.245 -1.4432 0.5425 -0.3129 12368TIP3 OH291726 0.316 5.141 10.608 0.0980 -0.0501 0.0928 12368TIP3 H191727 0.259 5.108 10.677 -1.0082 0.2337 -0.6666 12368TIP3 H291728 0.261 5.200 10.557 0.8070 -0.4747 -1.2114 12369TIP3 OH291729 6.565 5.876 11.543 0.1268 0.8271 -0.0880 12369TIP3 H191730 6.477 5.890 11.578 0.4275 -1.6932 1.9215 12369TIP3 H291731 6.606 5.963 11.545 -1.9732 1.8848 -0.2392 12370TIP3 OH291732 5.838 0.483 10.670 -0.6245 -0.1543 0.4346 12370TIP3 H191733 5.818 0.418 10.603 1.1553 -2.6749 2.1876 12370TIP3 H291734 5.907 0.537 10.631 -1.0942 -0.2206 -0.5229 12371TIP3 OH291735 4.517 3.690 15.380 -0.3044 -0.2276 -0.4327 12371TIP3 H191736 4.597 3.732 15.412 -0.0021 -1.7033 0.9191 12371TIP3 H291737 4.546 3.638 15.305 -0.1226 -0.1876 -0.3926 12372TIP3 OH291738 4.626 1.595 7.674 -0.1064 -0.6614 -0.4221 12372TIP3 H191739 4.597 1.687 7.681 0.4880 -0.5463 0.7189 12372TIP3 H291740 4.588 1.565 7.592 -1.2158 0.2919 -0.2948 12373TIP3 OH291741 7.219 9.174 8.391 -0.3924 0.2034 0.0119 12373TIP3 H191742 7.262 9.222 8.461 -1.1461 -0.1834 0.7545 12373TIP3 H291743 7.252 9.085 8.399 -0.1151 0.2612 -0.4385 12374TIP3 OH291744 8.037 10.713 9.897 0.6445 -0.2288 -0.5174 12374TIP3 H191745 7.999 10.800 9.904 1.2967 0.1340 -1.4059 12374TIP3 H291746 7.976 10.665 9.840 0.9559 0.0472 -1.0965 12375TIP3 OH291747 2.484 10.502 8.363 0.5942 -0.5156 0.5550 12375TIP3 H191748 2.504 10.455 8.443 -1.9144 -1.4243 0.7472 12375TIP3 H291749 2.471 10.434 8.297 1.0423 0.1422 -0.2367 12376TIP3 OH291750 5.329 11.263 8.009 -0.2067 -0.0208 -0.3719 12376TIP3 H191751 5.296 11.294 8.094 1.2439 -3.1249 1.5400 12376TIP3 H291752 5.397 11.325 7.986 2.3965 -1.2126 3.1116 12377TIP3 OH291753 9.822 1.766 10.312 -0.2733 -0.1485 0.1126 12377TIP3 H191754 9.909 1.788 10.280 -0.6618 2.1610 0.4335 12377TIP3 H291755 9.832 1.681 10.354 1.5872 -0.3968 -0.7399 12378TIP3 OH291756 7.006 6.741 9.619 -0.2018 0.4560 -0.6432 12378TIP3 H191757 6.942 6.709 9.555 0.2000 0.4805 -1.0564 12378TIP3 H291758 7.043 6.819 9.580 -2.3235 2.4349 1.0367 12379TIP3 OH291759 7.398 0.057 8.004 0.7402 0.4454 -0.4866 12379TIP3 H191760 7.485 0.048 7.965 1.1541 -0.3701 0.5761 12379TIP3 H291761 7.337 0.045 7.931 1.4883 -0.5901 -0.9550 12380TIP3 OH291762 3.170 7.007 9.279 0.3710 -0.0093 -0.3786 12380TIP3 H191763 3.122 7.007 9.362 0.2048 1.4165 -0.4407 12380TIP3 H291764 3.113 6.962 9.217 -1.1144 1.9676 -0.5433 12381TIP3 OH291765 10.074 9.844 8.007 -0.1176 0.0605 -0.2009 12381TIP3 H191766 10.063 9.756 8.043 0.4458 -0.2077 -0.6763 12381TIP3 H291767 9.998 9.892 8.039 -1.0811 -0.9273 -0.9297 12382TIP3 OH291768 1.107 6.124 14.833 -0.2500 -0.2167 -0.0469 12382TIP3 H191769 1.076 6.172 14.756 -0.7609 -0.8132 -0.2219 12382TIP3 H291770 1.055 6.044 14.834 2.1149 -1.8780 -1.0365 12383TIP3 OH291771 10.827 5.785 10.235 0.0281 -0.2672 -0.1228 12383TIP3 H191772 10.750 5.799 10.180 -0.6936 -0.5905 0.7969 12383TIP3 H291773 10.829 5.859 10.295 1.7058 0.9335 -1.5312 12384TIP3 OH291774 6.265 8.691 14.024 -0.3200 0.2466 -0.3554 12384TIP3 H191775 6.264 8.598 14.047 -0.1526 0.5342 0.8541 12384TIP3 H291776 6.347 8.725 14.059 -1.2647 1.2612 0.9605 12385TIP3 OH291777 4.037 1.511 9.219 -0.0422 -0.1236 0.0086 12385TIP3 H191778 3.999 1.431 9.183 0.7974 0.4999 -2.4607 12385TIP3 H291779 3.973 1.579 9.199 0.5749 0.2876 -0.6146 12386TIP3 OH291780 10.030 5.297 12.355 -0.3649 -0.0861 -0.1441 12386TIP3 H191781 10.057 5.283 12.264 -0.0794 -0.7585 0.0384 12386TIP3 H291782 10.112 5.301 12.404 -0.5230 0.1658 0.1007 12387TIP3 OH291783 5.069 1.345 10.746 0.1571 0.1256 0.1405 12387TIP3 H191784 4.983 1.340 10.705 -0.3589 -0.5768 1.2665 12387TIP3 H291785 5.085 1.257 10.780 2.3157 -0.3967 -1.9278 12388TIP3 OH291786 9.744 1.184 7.533 0.1218 0.1621 0.3416 12388TIP3 H191787 9.757 1.256 7.472 2.9434 -0.7438 -0.3079 12388TIP3 H291788 9.813 1.121 7.510 -1.7897 -2.4430 1.3108 12389TIP3 OH291789 1.123 11.402 11.149 -0.2452 -0.3430 -0.5211 12389TIP3 H191790 1.086 11.489 11.167 -1.5656 -1.0177 0.1769 12389TIP3 H291791 1.055 11.357 11.100 -1.2756 -2.2832 2.4135 12390TIP3 OH291792 7.569 11.253 8.832 -0.4913 0.1529 -0.0207 12390TIP3 H191793 7.492 11.300 8.865 0.1966 -0.0678 1.9893 12390TIP3 H291794 7.551 11.161 8.852 -0.2793 -0.0558 -0.7616 12391TIP3 OH291795 8.396 8.669 12.888 0.1326 -0.6218 0.2929 12391TIP3 H191796 8.362 8.580 12.877 2.3552 -1.4653 -0.4126 12391TIP3 H291797 8.463 8.677 12.820 0.6801 1.2495 0.9954 12392TIP3 OH291798 2.822 7.816 13.209 -0.2223 -0.1325 0.7813 12392TIP3 H191799 2.820 7.909 13.186 -1.1287 -0.3957 -0.2756 12392TIP3 H291800 2.756 7.807 13.278 0.4364 0.1321 1.4649 12393TIP3 OH291801 8.410 4.803 10.214 0.4543 -0.1869 -0.2167 12393TIP3 H191802 8.351 4.745 10.165 0.8343 -0.6496 -0.1369 12393TIP3 H291803 8.409 4.769 10.303 0.5503 0.0332 -0.1315 12394TIP3 OH291804 5.543 11.208 12.140 0.8863 -0.0642 -0.6433 12394TIP3 H191805 5.552 11.275 12.073 -1.7455 -0.8514 -1.9357 12394TIP3 H291806 5.589 11.132 12.105 -0.1390 -0.3451 -1.4267 12395TIP3 OH291807 1.891 8.812 10.977 -0.2714 0.2219 -0.0859 12395TIP3 H191808 1.868 8.735 10.926 1.0306 0.2534 -0.7822 12395TIP3 H291809 1.926 8.874 10.912 0.6131 0.5958 0.7169 12396TIP3 OH291810 3.224 6.822 11.316 0.2197 0.2966 1.2326 12396TIP3 H191811 3.231 6.734 11.278 -1.0801 0.5976 0.2253 12396TIP3 H291812 3.307 6.864 11.291 0.8398 -0.6128 1.6922 12397TIP3 OH291813 1.433 4.653 8.622 -1.0121 -0.4107 -0.7091 12397TIP3 H191814 1.449 4.559 8.630 -1.2439 -0.3676 0.5437 12397TIP3 H291815 1.356 4.660 8.566 -1.7374 -1.0486 0.1708 12398TIP3 OH291816 0.367 1.986 8.841 -0.1364 0.1274 -0.1031 12398TIP3 H191817 0.404 1.905 8.805 -0.4081 -0.3925 0.7602 12398TIP3 H291818 0.348 2.040 8.764 4.1398 1.2470 -0.6094 12399TIP3 OH291819 3.940 0.868 11.716 -0.3298 0.3760 0.2738 12399TIP3 H191820 3.892 0.860 11.798 1.2507 1.1935 1.3287 12399TIP3 H291821 4.001 0.795 11.716 0.4394 0.9994 0.3874 12400TIP3 OH291822 7.309 10.311 10.600 -0.6028 -0.7052 0.1765 12400TIP3 H191823 7.217 10.293 10.618 -0.4180 -0.3045 1.6461 12400TIP3 H291824 7.317 10.303 10.505 -2.0838 -1.0255 0.0586 12401TIP3 OH291825 0.215 0.044 12.358 -0.0451 -0.8334 0.0651 12401TIP3 H191826 0.295 0.032 12.409 0.3142 0.3490 -0.1899 12401TIP3 H291827 0.237 0.111 12.294 -1.5788 0.3893 0.7514 12402TIP3 OH291828 3.371 2.000 11.757 -0.0405 -0.5679 -0.0806 12402TIP3 H191829 3.288 1.953 11.767 0.5957 -2.3969 -2.2882 12402TIP3 H291830 3.370 2.066 11.826 -2.4340 -1.8029 1.2124 12403TIP3 OH291831 9.317 5.535 8.263 -0.4022 0.2205 0.2416 12403TIP3 H191832 9.310 5.518 8.357 1.4415 -0.7482 0.2375 12403TIP3 H291833 9.258 5.471 8.223 -0.8992 0.3770 0.7085 12404TIP3 OH291834 10.855 10.102 10.141 -0.4913 0.1825 -0.6840 12404TIP3 H191835 10.770 10.142 10.158 -1.2687 -0.6092 -2.4186 12404TIP3 H291836 10.839 10.008 10.149 0.7700 0.0640 1.0892 12405TIP3 OH291837 10.901 9.579 11.052 -0.2702 -0.3646 0.7100 12405TIP3 H191838 10.897 9.547 10.962 -0.9434 -0.1790 0.6653 12405TIP3 H291839 10.922 9.672 11.043 0.0787 -0.4387 0.7644 12406TIP3 OH291840 7.640 5.262 8.884 0.1107 0.2728 -0.0477 12406TIP3 H191841 7.574 5.302 8.828 -0.1103 0.4410 0.3268 12406TIP3 H291842 7.600 5.180 8.914 -0.1666 0.6574 0.6492 12407TIP3 OH291843 9.356 1.324 12.940 -0.1290 -0.2446 -0.3170 12407TIP3 H191844 9.447 1.294 12.934 -0.2860 -1.4142 1.8222 12407TIP3 H291845 9.357 1.386 13.013 -1.0576 -0.4222 -0.1436 12408TIP3 OH291846 4.710 2.839 11.546 -0.7109 0.1460 0.1081 12408TIP3 H191847 4.804 2.853 11.532 -0.8225 1.1959 0.3790 12408TIP3 H291848 4.689 2.764 11.490 -0.2964 1.6395 -2.1982 12409TIP3 OH291849 4.612 5.237 8.414 -0.0363 -0.0031 0.2681 12409TIP3 H191850 4.642 5.319 8.455 1.0102 -0.3518 0.2337 12409TIP3 H291851 4.681 5.174 8.434 -1.2035 -1.0974 0.9661 12410TIP3 OH291852 3.353 0.021 14.568 -0.0258 0.1102 0.0109 12410TIP3 H191853 3.268 0.043 14.530 -0.1093 0.4140 0.3635 12410TIP3 H291854 3.386 0.105 14.600 0.1855 -0.0894 0.3128 12411TIP3 OH291855 2.761 1.691 14.614 0.1116 -0.0248 0.4314 12411TIP3 H191856 2.801 1.611 14.647 1.3619 0.5570 0.3505 12411TIP3 H291857 2.830 1.757 14.619 -0.3571 0.6303 -1.1776 12412TIP3 OH291858 7.156 1.728 12.656 -0.2018 0.2018 -0.4559 12412TIP3 H191859 7.221 1.666 12.622 -0.9334 -0.8967 0.0927 12412TIP3 H291860 7.097 1.675 12.710 -0.6740 1.4305 0.3009 12413TIP3 OH291861 8.192 7.110 12.614 -0.2683 -0.1310 -0.0205 12413TIP3 H191862 8.235 7.035 12.655 -1.1623 -0.4260 0.4007 12413TIP3 H291863 8.247 7.131 12.538 0.9671 -0.0762 0.8691 12414TIP3 OH291864 8.048 1.602 7.978 -0.0401 0.0839 0.3843 12414TIP3 H191865 8.008 1.632 8.059 -1.5604 0.1530 -0.3650 12414TIP3 H291866 8.085 1.681 7.939 -0.4353 0.2751 0.3928 12415TIP3 OH291867 8.506 2.946 13.595 0.3462 0.5680 0.2609 12415TIP3 H191868 8.420 2.973 13.628 -1.4756 -2.8143 -1.2238 12415TIP3 H291869 8.553 2.917 13.673 -0.6352 0.5475 0.8671 12416TIP3 OH291870 8.031 3.799 11.544 0.1388 -0.3339 -0.3075 12416TIP3 H191871 7.976 3.736 11.590 0.2488 -0.2919 -0.1186 12416TIP3 H291872 8.119 3.784 11.578 0.0238 0.5269 0.3928 12417TIP3 OH291873 5.893 11.500 13.161 -0.1532 0.1555 -0.1324 12417TIP3 H191874 5.864 11.576 13.211 -0.2941 -1.4698 2.4485 12417TIP3 H291875 5.834 11.430 13.188 -1.4018 -0.5160 -4.0261 12418TIP3 OH291876 4.736 6.467 9.197 0.7077 -0.2717 0.5376 12418TIP3 H191877 4.764 6.401 9.133 1.0838 -0.9327 1.3575 12418TIP3 H291878 4.817 6.510 9.224 0.5685 -0.1088 0.6940 12419TIP3 OH291879 1.874 4.952 10.361 -0.6423 -0.0431 -0.0698 12419TIP3 H191880 1.803 4.991 10.411 -1.2803 -0.4722 -0.6304 12419TIP3 H291881 1.947 5.013 10.372 -1.1495 0.4969 0.3533 12420TIP3 OH291882 11.202 5.980 12.978 0.3058 0.0800 -0.1744 12420TIP3 H191883 11.286 5.937 12.962 -1.0239 -3.8441 2.1338 12420TIP3 H291884 11.225 6.060 13.026 2.7576 0.1380 -1.3023 12421TIP3 OH291885 3.342 7.389 13.252 -0.2209 -0.3881 -0.0648 12421TIP3 H191886 3.278 7.369 13.182 -1.4981 0.4970 0.8087 12421TIP3 H291887 3.426 7.393 13.207 -1.1063 0.9380 -1.7212 12422TIP3 OH291888 2.549 4.277 14.239 -0.7713 0.2353 -0.1633 12422TIP3 H191889 2.575 4.365 14.214 -1.1029 0.3200 -0.2116 12422TIP3 H291890 2.521 4.285 14.331 -0.7871 0.1774 -0.1631 12423TIP3 OH291891 6.735 8.372 15.144 0.0764 0.2203 0.8697 12423TIP3 H191892 6.744 8.277 15.145 -0.5376 0.1487 2.8050 12423TIP3 H291893 6.825 8.405 15.144 0.3252 -0.3034 -1.2346 12424TIP3 OH291894 0.804 6.565 14.095 -0.2774 -0.9500 -0.5159 12424TIP3 H191895 0.745 6.491 14.084 0.1818 -1.3859 -0.1284 12424TIP3 H291896 0.749 6.642 14.083 -1.4281 -1.2877 1.9271 12425TIP3 OH291897 5.394 6.818 10.772 -0.0920 -0.4053 -0.1667 12425TIP3 H191898 5.462 6.751 10.768 0.1183 -0.1561 -0.9309 12425TIP3 H291899 5.443 6.901 10.772 -0.3865 -0.2245 -0.7829 12426TIP3 OH291900 11.356 8.572 7.948 0.4823 0.4407 0.1665 12426TIP3 H191901 11.374 8.487 7.907 1.1332 0.8190 -0.3526 12426TIP3 H291902 11.300 8.551 8.022 1.6518 -0.5971 0.7886 12427TIP3 OH291903 1.426 4.091 13.004 -0.4417 0.1502 0.6445 12427TIP3 H191904 1.504 4.086 13.060 -0.4990 0.2182 0.7304 12427TIP3 H291905 1.429 4.178 12.966 0.5094 -0.4786 -0.7935 12428TIP3 OH291906 7.819 7.919 8.302 -0.0050 -0.1918 0.2079 12428TIP3 H191907 7.826 7.824 8.306 0.1411 -0.3623 -2.3488 12428TIP3 H291908 7.829 7.940 8.209 -0.4414 2.3001 0.6453 12429TIP3 OH291909 5.280 3.173 9.611 0.3613 0.0365 0.4176 12429TIP3 H191910 5.345 3.212 9.552 -0.7721 -0.0411 -0.9508 12429TIP3 H291911 5.201 3.165 9.557 -0.6341 -0.3511 1.8815 12430TIP3 OH291912 4.202 10.493 7.773 0.5209 0.1373 0.4783 12430TIP3 H191913 4.137 10.538 7.720 0.1913 -0.4965 0.3395 12430TIP3 H291914 4.257 10.447 7.710 0.0283 -0.7501 0.6860 12431TIP3 OH291915 10.071 10.120 8.870 0.1713 -0.1540 0.0984 12431TIP3 H191916 10.092 10.187 8.936 -0.7031 -0.1585 0.3898 12431TIP3 H291917 9.976 10.122 8.864 0.2378 -0.2180 -1.1093 12432TIP3 OH291918 3.038 8.145 13.856 0.3723 0.0196 0.5279 12432TIP3 H191919 2.990 8.219 13.894 1.8272 1.6609 -0.6884 12432TIP3 H291920 3.000 8.134 13.769 2.3440 1.5795 -0.5973 12433TIP3 OH291921 5.490 2.038 7.757 0.0254 -0.1574 0.0195 12433TIP3 H191922 5.504 1.957 7.709 -0.6621 0.5301 -1.3867 12433TIP3 H291923 5.541 2.103 7.711 -1.2350 0.6698 -0.2629 12434TIP3 OH291924 1.045 7.357 14.192 -0.0605 -0.1948 0.0118 12434TIP3 H191925 0.954 7.379 14.212 -0.5057 -1.0485 -0.9959 12434TIP3 H291926 1.088 7.353 14.277 -1.3199 -1.2755 0.6378 12435TIP3 OH291927 0.864 0.047 10.523 -0.7242 0.1042 0.0778 12435TIP3 H191928 0.939 -0.011 10.523 -1.5719 -1.0697 -1.2700 12435TIP3 H291929 0.891 0.121 10.468 0.1518 0.7423 1.3224 12436TIP3 OH291930 2.646 3.851 10.070 -0.3690 -0.0486 -0.1030 12436TIP3 H191931 2.642 3.942 10.040 -0.5940 0.7356 2.1417 12436TIP3 H291932 2.633 3.856 10.165 0.3818 -2.3635 0.1874 12437TIP3 OH291933 5.174 6.764 10.107 -0.0763 0.2422 -0.1059 12437TIP3 H191934 5.171 6.855 10.136 -1.6817 0.1934 -0.0087 12437TIP3 H291935 5.124 6.716 10.173 -0.9185 -0.3927 -1.1785 12438TIP3 OH291936 2.729 1.486 10.822 -0.4203 -0.2279 -0.3514 12438TIP3 H191937 2.753 1.480 10.914 1.4018 -3.3779 -0.8687 12438TIP3 H291938 2.785 1.557 10.787 2.2918 -1.9676 0.1757 12439TIP3 OH291939 10.188 1.115 15.318 0.0886 0.0145 -0.1962 12439TIP3 H191940 10.224 1.044 15.371 1.5361 -1.3739 -2.8604 12439TIP3 H291941 10.093 1.102 15.321 0.0639 0.2456 2.2617 12440TIP3 OH291942 9.081 9.224 8.546 -0.0723 0.0955 0.0697 12440TIP3 H191943 9.059 9.310 8.580 -1.1902 0.2621 -1.0059 12440TIP3 H291944 9.008 9.201 8.488 0.6963 -1.1249 -0.4698 12441TIP3 OH291945 5.226 4.344 9.219 -0.0365 -0.0231 -0.9823 12441TIP3 H191946 5.318 4.363 9.197 0.4951 0.2223 1.1957 12441TIP3 H291947 5.176 4.379 9.145 1.5385 1.1796 -1.5468 12442TIP3 OH291948 0.658 3.567 14.431 -0.0172 0.6145 -0.9690 12442TIP3 H191949 0.572 3.583 14.470 0.7001 -0.2065 1.0873 12442TIP3 H291950 0.711 3.642 14.458 0.9703 -0.8110 1.2521 12443TIP3 OH291951 5.537 10.078 14.807 -0.6724 -0.1686 0.2667 12443TIP3 H191952 5.484 10.088 14.886 -1.9908 -0.1292 -0.5789 12443TIP3 H291953 5.542 10.165 14.769 -0.4709 -0.2727 0.0470 12444TIP3 OH291954 3.672 5.366 10.091 0.1446 0.0775 0.5869 12444TIP3 H191955 3.740 5.342 10.155 0.3027 -0.3521 0.2633 12444TIP3 H291956 3.679 5.299 10.023 -0.2548 0.3356 0.2900 12445TIP3 OH291957 0.503 3.820 12.737 0.0748 -0.0969 -0.2321 12445TIP3 H191958 0.594 3.851 12.738 0.1982 -0.4620 0.1190 12445TIP3 H291959 0.477 3.822 12.829 -0.5435 0.7784 -0.4126 12446TIP3 OH291960 1.915 10.084 10.066 -0.0130 0.9889 -0.4524 12446TIP3 H191961 1.901 10.138 9.989 -1.0305 2.6295 0.8215 12446TIP3 H291962 1.851 10.013 10.058 0.4043 0.7095 -1.4598 12447TIP3 OH291963 2.998 1.684 12.806 -0.0469 -0.0338 0.0879 12447TIP3 H191964 2.978 1.615 12.743 -0.3862 0.3668 -0.2504 12447TIP3 H291965 3.060 1.741 12.759 0.9074 -0.5594 0.6625 12448TIP3 OH291966 0.579 9.592 8.122 -0.1706 -0.1618 0.3337 12448TIP3 H191967 0.547 9.505 8.102 1.9251 -0.7868 -0.6272 12448TIP3 H291968 0.673 9.589 8.102 0.0305 2.2359 0.5085 12449TIP3 OH291969 2.057 1.161 9.955 -0.4772 -0.2016 -0.0353 12449TIP3 H191970 2.080 1.102 9.883 -1.2716 -1.7808 0.9307 12449TIP3 H291971 1.973 1.126 9.987 1.1084 -1.2648 3.3368 12450TIP3 OH291972 0.868 2.160 9.994 0.1200 -0.3792 -0.7171 12450TIP3 H191973 0.955 2.146 10.030 -0.5708 -0.4275 1.0673 12450TIP3 H291974 0.864 2.104 9.917 1.4058 -0.9739 -0.3739 12451TIP3 OH291975 6.552 11.231 12.492 0.1202 -0.3539 -0.0825 12451TIP3 H191976 6.560 11.165 12.423 -0.2391 -0.4586 -0.0276 12451TIP3 H291977 6.546 11.314 12.445 2.0301 -0.1916 -0.1191 12452TIP3 OH291978 7.351 4.980 10.661 0.4833 0.3854 0.3012 12452TIP3 H191979 7.266 4.972 10.619 -0.1468 -1.4559 1.7889 12452TIP3 H291980 7.391 4.894 10.651 0.5502 0.0477 2.8780 12453TIP3 OH291981 9.994 4.101 8.302 -0.5514 -0.1699 0.5854 12453TIP3 H191982 10.085 4.078 8.281 -0.3450 0.6721 0.5329 12453TIP3 H291983 10.000 4.182 8.352 -1.3521 0.9239 -0.9846 12454TIP3 OH291984 11.448 4.408 14.833 -0.5166 0.1175 0.1376 12454TIP3 H191985 11.363 4.365 14.840 -1.3220 1.1615 -2.1603 12454TIP3 H291986 11.508 4.338 14.809 -0.4446 -0.8179 2.7718 12455TIP3 OH291987 7.929 0.613 11.539 0.1218 0.2642 0.3697 12455TIP3 H191988 7.991 0.545 11.566 0.4737 0.1013 -0.8222 12455TIP3 H291989 7.854 0.565 11.505 0.3201 0.4622 -0.3624 12456TIP3 OH291990 3.573 10.053 11.291 0.0026 0.2394 0.0929 12456TIP3 H191991 3.641 10.032 11.226 0.8689 0.3899 0.9294 12456TIP3 H291992 3.579 9.983 11.355 0.1161 0.8273 0.7400 12457TIP3 OH291993 4.829 9.662 14.539 0.4329 -0.2976 -0.0404 12457TIP3 H191994 4.746 9.633 14.577 1.1736 -0.8864 1.1998 12457TIP3 H291995 4.804 9.724 14.470 -1.0897 -1.6259 -0.7520 12458TIP3 OH291996 9.398 8.441 8.926 0.3156 0.0152 -0.6485 12458TIP3 H191997 9.485 8.470 8.954 0.7504 -0.0663 -1.8565 12458TIP3 H291998 9.342 8.518 8.938 0.6411 0.1946 -0.2706 12459TIP3 OH291999 2.273 8.097 13.239 0.2166 0.3649 0.1339 12459TIP3 H192000 2.290 8.123 13.330 -0.3141 -0.8553 0.5984 12459TIP3 H292001 2.181 8.073 13.237 0.9132 -2.7470 0.1025 12460TIP3 OH292002 11.374 7.279 9.932 -0.0571 -0.0630 -0.3063 12460TIP3 H192003 11.354 7.356 9.878 0.1557 0.5404 0.4541 12460TIP3 H292004 11.457 7.247 9.897 0.6356 0.9703 0.3201 12461TIP3 OH292005 3.551 0.506 13.967 -0.4657 -0.2882 0.1911 12461TIP3 H192006 3.571 0.597 13.991 0.8219 -0.3348 -0.6288 12461TIP3 H292007 3.560 0.504 13.872 -2.7951 -0.7472 -0.0740 12462TIP3 OH292008 0.691 9.336 9.054 -0.2380 -0.5819 0.2121 12462TIP3 H192009 0.641 9.407 9.096 -0.4904 -0.7482 0.1907 12462TIP3 H292010 0.763 9.381 9.010 -0.2000 -0.3670 0.4863 12463TIP3 OH292011 4.980 8.987 9.180 -0.5482 0.2188 -0.1009 12463TIP3 H192012 4.904 9.039 9.205 -1.6434 -1.6586 0.6385 12463TIP3 H292013 4.949 8.897 9.181 1.5073 -0.5433 -0.4966 12464TIP3 OH292014 5.294 9.751 10.253 0.0241 0.3741 0.6527 12464TIP3 H192015 5.291 9.661 10.286 0.5397 0.1584 0.1268 12464TIP3 H292016 5.216 9.759 10.198 0.3240 0.0243 0.1614 12465TIP3 OH292017 0.667 3.293 13.638 0.2177 -0.2037 0.2886 12465TIP3 H192018 0.582 3.281 13.681 0.5657 -1.5665 0.6295 12465TIP3 H292019 0.730 3.248 13.695 1.1334 0.5109 -0.1259 12466TIP3 OH292020 5.543 7.629 8.325 0.0381 0.3150 -0.3187 12466TIP3 H192021 5.631 7.614 8.292 -0.0546 0.0327 -0.4446 12466TIP3 H292022 5.528 7.722 8.313 0.7615 0.6005 0.7993 12467TIP3 OH292023 7.881 8.043 9.616 -0.0922 -0.2051 -0.0415 12467TIP3 H192024 7.876 8.008 9.527 0.5560 -0.2764 -0.0568 12467TIP3 H292025 7.974 8.064 9.628 -0.3155 0.6198 0.3037 12468TIP3 OH292026 1.968 3.187 8.646 -0.3081 -0.1139 0.3672 12468TIP3 H192027 1.964 3.185 8.741 1.1718 1.5790 0.5034 12468TIP3 H292028 1.964 3.280 8.623 0.6990 -0.4011 -1.1271 12469TIP3 OH292029 5.500 3.178 12.063 -0.5669 -0.8032 -0.0480 12469TIP3 H192030 5.413 3.207 12.036 -0.1470 1.3733 0.7902 12469TIP3 H292031 5.509 3.209 12.153 1.6206 0.3724 -0.5952 12470TIP3 OH292032 1.275 0.785 8.344 -0.6136 0.7081 0.3738 12470TIP3 H192033 1.223 0.835 8.406 -0.9734 1.7730 -0.7494 12470TIP3 H292034 1.214 0.763 8.274 -0.2739 -0.6685 0.4757 12471TIP3 OH292035 1.481 5.932 8.476 -0.6096 0.0664 -0.3318 12471TIP3 H192036 1.572 5.924 8.502 -0.6971 -1.5337 -0.4379 12471TIP3 H292037 1.457 6.022 8.499 0.3491 -0.1520 1.7671 12472TIP3 OH292038 2.996 5.414 14.060 0.1560 -0.0557 -0.5878 12472TIP3 H192039 3.070 5.439 14.115 0.3680 -0.4144 -0.7094 12472TIP3 H292040 3.007 5.320 14.046 -0.1122 -0.0393 -0.9210 12473TIP3 OH292041 9.726 0.499 14.730 0.0385 0.9274 0.1710 12473TIP3 H192042 9.712 0.466 14.819 -0.3391 -0.3188 -0.3202 12473TIP3 H292043 9.658 0.565 14.719 0.5940 1.6748 1.0731 12474TIP3 OH292044 3.368 4.930 14.166 -0.0705 0.4180 0.4835 12474TIP3 H192045 3.423 4.953 14.091 0.2654 -1.1975 0.2175 12474TIP3 H292046 3.293 4.989 14.158 1.0367 1.8592 0.2042 12475TIP3 OH292047 7.485 8.143 15.343 0.0488 -0.4000 -0.4081 12475TIP3 H192048 7.407 8.197 15.327 -1.1191 -0.8588 2.8301 12475TIP3 H292049 7.547 8.204 15.383 2.0139 0.2476 -4.0320 12476TIP3 OH292050 10.348 8.508 8.462 0.3127 -0.0709 -0.2845 12476TIP3 H192051 10.394 8.495 8.545 1.8479 2.4628 -0.6302 12476TIP3 H292052 10.282 8.574 8.481 -1.7236 -1.9871 -0.3511 12477TIP3 OH292053 10.504 7.764 12.253 -0.1494 -0.8065 0.3267 12477TIP3 H192054 10.594 7.741 12.227 0.1359 -0.3490 0.8785 12477TIP3 H292055 10.516 7.827 12.324 -0.9014 0.0258 -0.2638 12478TIP3 OH292056 0.519 5.536 12.231 -0.0405 0.0817 -0.3644 12478TIP3 H192057 0.455 5.474 12.196 0.1792 -0.7495 0.6894 12478TIP3 H292058 0.603 5.504 12.200 0.0895 -0.2485 0.3211 12479TIP3 OH292059 10.146 11.105 8.424 0.0877 0.5903 -0.8366 12479TIP3 H192060 10.206 11.174 8.395 0.5673 0.2621 -0.6268 12479TIP3 H292061 10.095 11.145 8.495 -0.8129 1.2674 -1.8283 12480TIP3 OH292062 8.233 0.181 8.106 -0.0958 0.2904 0.0627 12480TIP3 H192063 8.289 0.162 8.031 1.2091 -0.1045 1.1092 12480TIP3 H292064 8.265 0.124 8.175 -1.7136 0.1584 0.7477 12481TIP3 OH292065 1.213 10.201 13.609 0.0406 0.2789 -0.0093 12481TIP3 H192066 1.194 10.108 13.602 0.5559 0.1110 0.6530 12481TIP3 H292067 1.309 10.206 13.607 0.0503 0.6960 0.9108 12482TIP3 OH292068 5.862 7.753 9.237 0.5116 0.2386 -0.0534 12482TIP3 H192069 5.849 7.836 9.283 -0.8813 0.3086 -0.5148 12482TIP3 H292070 5.863 7.777 9.144 -2.6268 -0.4606 -0.3893 12483TIP3 OH292071 6.561 3.054 13.512 0.0948 -0.2350 -0.0233 12483TIP3 H192072 6.571 3.124 13.576 0.2169 -0.5269 0.2802 12483TIP3 H292073 6.467 3.037 13.508 -0.1821 1.3563 -1.6319 12484TIP3 OH292074 4.078 6.483 13.923 0.4314 0.1290 0.1933 12484TIP3 H192075 4.141 6.492 13.851 -1.1298 0.2541 -1.2273 12484TIP3 H292076 3.994 6.502 13.883 -0.5509 -0.2414 1.9916 12485TIP3 OH292077 2.443 8.499 10.685 0.2716 -0.2555 -0.3449 12485TIP3 H192078 2.437 8.541 10.599 -0.3702 0.8430 0.2300 12485TIP3 H292079 2.467 8.569 10.745 -2.0568 -0.3853 0.8485 12486TIP3 OH292080 0.748 6.160 7.631 -0.8603 -0.0943 -0.1723 12486TIP3 H192081 0.784 6.232 7.580 2.2305 -1.0319 0.4760 12486TIP3 H292082 0.703 6.105 7.566 0.8314 0.0215 -1.5183 12487TIP3 OH292083 0.118 4.952 12.578 0.4102 0.4025 0.5985 12487TIP3 H192084 0.204 4.992 12.564 -0.0764 1.9025 1.6889 12487TIP3 H292085 0.086 4.992 12.658 -2.2372 1.5132 -0.9003 12488TIP3 OH292086 7.603 9.834 13.312 0.1383 -0.7859 0.1589 12488TIP3 H192087 7.655 9.847 13.233 2.9016 2.3282 2.2017 12488TIP3 H292088 7.592 9.739 13.319 -0.6029 -1.1961 -4.0361 12489TIP3 OH292089 7.700 8.162 9.774 -0.4541 -0.2540 -0.2712 12489TIP3 H192090 7.746 8.095 9.723 -0.0515 -0.3979 0.2692 12489TIP3 H292091 7.609 8.156 9.746 -0.1679 -0.0384 -1.2839 12490TIP3 OH292092 5.782 4.187 6.937 -0.0607 -0.3254 -0.7896 12490TIP3 H192093 5.695 4.149 6.931 0.4784 -1.5344 -1.3053 12490TIP3 H292094 5.815 4.159 7.022 -0.1814 0.1383 -0.5907 12491TIP3 OH292095 11.398 0.474 12.292 0.4443 -0.1935 0.1824 12491TIP3 H192096 11.327 0.452 12.231 0.6175 0.3709 -0.2235 12491TIP3 H292097 11.353 0.489 12.376 -0.0085 0.8650 -0.2317 12492TIP3 OH292098 4.595 4.230 13.808 -0.1132 -0.0041 0.2365 12492TIP3 H192099 4.526 4.204 13.869 0.4708 -2.2876 0.0078 12492TIP3 H292100 4.675 4.191 13.845 0.8892 1.6408 -0.0996 12493TIP3 OH292101 0.870 3.495 11.889 -0.2845 0.0493 -0.1777 12493TIP3 H192102 0.921 3.501 11.970 -1.1270 -2.0633 0.5682 12493TIP3 H292103 0.782 3.522 11.913 -0.0456 1.7169 -0.9987 12494TIP3 OH292104 7.980 6.862 10.154 0.7569 -0.1288 -0.3182 12494TIP3 H192105 7.908 6.813 10.194 -0.0990 0.8143 -0.6792 12494TIP3 H292106 7.997 6.817 10.072 2.2261 -1.8106 0.8127 12495TIP3 OH292107 5.375 3.767 11.551 -0.2605 0.5763 -0.4176 12495TIP3 H192108 5.464 3.731 11.554 0.4444 2.2957 0.8790 12495TIP3 H292109 5.333 3.733 11.631 0.2944 2.2213 0.6260 12496TIP3 OH292110 10.170 0.658 8.929 0.1739 -0.0467 0.4047 12496TIP3 H192111 10.246 0.620 8.885 -0.4488 -0.6948 -0.1369 12496TIP3 H292112 10.095 0.612 8.891 -0.4433 0.0485 1.4604 12497TIP3 OH292113 6.839 1.475 13.009 0.0870 0.2490 0.1832 12497TIP3 H192114 6.914 1.442 12.960 0.5744 -0.0696 1.1228 12497TIP3 H292115 6.863 1.564 13.033 -0.1462 0.4001 -0.1344 12498TIP3 OH292116 0.062 7.811 12.315 -0.1483 -0.7486 -0.3367 12498TIP3 H192117 0.071 7.716 12.316 0.3916 -0.7421 2.2379 12498TIP3 H292118 0.144 7.843 12.353 -0.9429 0.6586 0.2592 12499TIP3 OH292119 4.188 2.341 15.247 -0.2062 -0.6830 0.6342 12499TIP3 H192120 4.225 2.310 15.330 2.0500 -0.1716 -0.1115 12499TIP3 H292121 4.153 2.428 15.267 0.7182 -0.3828 0.9588 12500TIP3 OH292122 5.369 1.809 13.693 -0.2420 -0.3462 -0.4349 12500TIP3 H192123 5.365 1.798 13.598 -0.8037 0.7570 -0.5495 12500TIP3 H292124 5.440 1.872 13.707 -0.9283 0.3859 -0.2096 12501TIP3 OH292125 9.868 0.254 12.164 0.3631 0.3347 -0.0928 12501TIP3 H192126 9.803 0.197 12.122 0.5602 -0.6375 0.8604 12501TIP3 H292127 9.908 0.303 12.092 -0.6905 0.1853 -0.8045 12502TIP3 OH292128 11.248 3.938 13.758 0.0269 -0.3604 0.5199 12502TIP3 H192129 11.223 4.030 13.750 -1.2516 -0.5782 1.7755 12502TIP3 H292130 11.258 3.908 13.667 1.9372 1.3560 0.0706 12503TIP3 OH292131 10.733 6.542 14.283 -0.0945 -0.3421 0.2900 12503TIP3 H192132 10.820 6.571 14.255 -0.3793 0.5657 0.3118 12503TIP3 H292133 10.676 6.617 14.267 -0.5568 -0.3221 1.8526 12504TIP3 OH292134 6.409 5.209 12.483 -0.4370 0.1541 0.3488 12504TIP3 H192135 6.355 5.189 12.560 -1.7415 -0.6804 -0.7376 12504TIP3 H292136 6.437 5.300 12.496 -3.0686 1.0245 0.4576 12505TIP3 OH292137 7.280 1.815 13.111 1.0043 -0.1084 -0.1194 12505TIP3 H192138 7.295 1.724 13.136 1.1733 -0.3703 -1.1555 12505TIP3 H292139 7.308 1.865 13.188 -1.6742 -1.0055 1.5964 12506TIP3 OH292140 9.442 4.954 11.113 0.0524 0.0219 0.5276 12506TIP3 H192141 9.522 4.928 11.067 -2.2169 -2.6245 -2.3025 12506TIP3 H292142 9.416 5.035 11.071 -0.0065 -0.3800 -0.2164 12507TIP3 OH292143 0.745 3.882 7.816 0.0085 -0.3911 -0.7836 12507TIP3 H192144 0.767 3.799 7.857 -0.0372 -0.2763 -0.5271 12507TIP3 H292145 0.826 3.910 7.774 0.1190 -0.3889 -0.5672 12508TIP3 OH292146 5.822 7.963 11.411 -0.1515 0.2485 0.1680 12508TIP3 H192147 5.796 8.020 11.484 0.1637 -0.4052 0.7953 12508TIP3 H292148 5.769 7.884 11.422 -1.1754 0.7097 -1.1577 12509TIP3 OH292149 0.662 5.464 8.091 0.6199 0.1442 -0.2012 12509TIP3 H192150 0.632 5.406 8.021 -0.0188 -0.7806 0.8071 12509TIP3 H292151 0.583 5.485 8.141 1.3935 -1.2112 1.6899 12510TIP3 OH292152 8.603 4.031 10.819 -0.0861 0.1003 0.1617 12510TIP3 H192153 8.527 4.089 10.812 -0.9359 -0.9420 0.3761 12510TIP3 H292154 8.587 3.962 10.755 1.3523 0.5554 -0.7328 12511TIP3 OH292155 8.450 6.873 10.631 0.5587 0.5450 0.3700 12511TIP3 H192156 8.404 6.927 10.566 0.4959 1.5705 1.2468 12511TIP3 H292157 8.422 6.783 10.611 0.8913 0.7812 -1.2928 12512TIP3 OH292158 7.593 4.492 10.771 0.5718 -0.2041 -0.2386 12512TIP3 H192159 7.540 4.558 10.727 -0.4942 -1.1108 -0.3583 12512TIP3 H292160 7.669 4.479 10.714 0.0380 -0.1524 -0.9724 12513TIP3 OH292161 7.038 6.332 12.433 0.2815 0.1351 -0.5889 12513TIP3 H192162 7.110 6.271 12.415 -0.8279 -1.4376 0.1262 12513TIP3 H292163 7.063 6.374 12.515 1.2713 1.0383 -1.3154 12514TIP3 OH292164 10.839 5.832 8.012 0.3734 -0.3941 -0.1131 12514TIP3 H192165 10.766 5.808 8.069 2.5797 -3.2559 1.7944 12514TIP3 H292166 10.850 5.926 8.026 -1.5389 -0.3102 1.2107 12515TIP3 OH292167 0.175 4.378 8.824 0.3272 0.0844 0.1045 12515TIP3 H192168 0.262 4.412 8.803 0.3709 0.6517 1.1512 12515TIP3 H292169 0.130 4.374 8.739 1.0013 0.8449 -0.3014 12516TIP3 OH292170 6.915 8.880 12.863 0.1859 -0.3850 -0.8048 12516TIP3 H192171 6.989 8.864 12.922 -0.6633 -2.4678 -0.2165 12516TIP3 H292172 6.954 8.883 12.776 1.0857 -0.3647 -0.4165 12517TIP3 OH292173 3.246 8.675 11.441 -0.1242 0.4979 0.1359 12517TIP3 H192174 3.215 8.650 11.354 0.9705 -0.2081 -0.0760 12517TIP3 H292175 3.241 8.594 11.492 -0.3394 0.8013 0.6030 12518TIP3 OH292176 11.239 9.530 7.798 0.8731 -0.2498 -0.0352 12518TIP3 H192177 11.210 9.539 7.707 -0.4541 -2.0328 0.1428 12518TIP3 H292178 11.260 9.437 7.806 0.5542 -0.2042 1.5757 12519TIP3 OH292179 4.235 9.093 10.134 0.0035 -0.7615 0.5850 12519TIP3 H192180 4.151 9.059 10.165 0.4073 -1.7258 0.6426 12519TIP3 H292181 4.211 9.171 10.084 -1.0241 -1.5743 -0.2431 12520TIP3 OH292182 5.528 10.813 9.628 -0.2746 -0.5484 0.4625 12520TIP3 H192183 5.556 10.741 9.684 -0.0247 -0.5118 0.3900 12520TIP3 H292184 5.524 10.775 9.540 -0.3730 -0.5324 0.4599 12521TIP3 OH292185 9.942 9.024 8.219 -0.4656 -0.3699 0.2443 12521TIP3 H192186 9.996 8.962 8.170 -0.8453 -0.7684 0.3258 12521TIP3 H292187 9.900 8.972 8.287 0.0309 0.1798 0.9869 12522TIP3 OH292188 2.384 6.166 10.021 0.2897 -0.1256 0.1554 12522TIP3 H192189 2.294 6.134 10.023 0.6702 -1.3029 -0.3502 12522TIP3 H292190 2.436 6.095 10.060 1.0805 0.1930 -0.2884 12523TIP3 OH292191 2.662 10.292 9.741 -0.3004 0.6724 0.1754 12523TIP3 H192192 2.648 10.283 9.647 -0.4488 -0.6402 0.3013 12523TIP3 H292193 2.757 10.286 9.752 -0.3076 0.4955 0.1398 12524TIP3 OH292194 10.439 3.206 15.486 -0.3520 0.6804 0.1292 12524TIP3 H192195 10.347 3.191 15.506 -0.3375 -0.7821 -0.7810 12524TIP3 H292196 10.487 3.154 15.551 -0.0744 2.8831 1.7896 12525TIP3 OH292197 5.289 5.089 12.936 0.0731 0.4736 -0.3136 12525TIP3 H192198 5.324 5.000 12.930 0.6152 0.6233 0.5570 12525TIP3 H292199 5.206 5.079 12.982 0.3371 0.4718 0.1615 12526TIP3 OH292200 3.580 1.990 13.458 -0.3174 0.4345 0.7466 12526TIP3 H192201 3.534 1.913 13.492 -0.1333 0.4385 1.0078 12526TIP3 H292202 3.673 1.965 13.460 -0.3096 0.3764 0.0974 12527TIP3 OH292203 9.206 6.599 12.003 0.1543 -0.0039 0.0042 12527TIP3 H192204 9.260 6.612 11.924 -0.0321 -0.7964 -0.2554 12527TIP3 H292205 9.146 6.529 11.980 -0.5743 0.4434 0.5192 12528TIP3 OH292206 1.014 6.486 13.933 -0.0417 -0.2760 0.4749 12528TIP3 H192207 0.942 6.494 13.995 0.1242 0.3838 0.5931 12528TIP3 H292208 1.050 6.575 13.926 -2.2879 0.5450 -3.2981 12529TIP3 OH292209 2.898 0.036 8.502 -0.3271 -0.0140 0.3509 12529TIP3 H192210 2.986 0.064 8.527 -0.4490 -1.6115 2.9672 12529TIP3 H292211 2.878 0.088 8.424 1.8462 2.3871 1.2204 12530TIP3 OH292212 7.151 6.449 11.092 0.1088 -0.3478 0.2111 12530TIP3 H192213 7.184 6.537 11.075 -1.7213 -0.0714 -2.5084 12530TIP3 H292214 7.230 6.395 11.097 1.2787 1.3624 2.0602 12531TIP3 OH292215 8.368 10.748 8.038 0.2964 -0.2614 -0.6422 12531TIP3 H192216 8.388 10.764 7.946 0.7820 -2.1299 -0.9066 12531TIP3 H292217 8.295 10.686 8.036 -0.0852 0.1276 0.2618 12532TIP3 OH292218 1.803 4.435 13.685 0.3635 0.4999 0.4233 12532TIP3 H192219 1.892 4.401 13.676 -0.6493 -1.8330 -2.4678 12532TIP3 H292220 1.800 4.511 13.626 -0.4338 -1.7378 -2.6521 12533TIP3 OH292221 8.286 9.193 14.860 -0.5588 -0.0082 0.2193 12533TIP3 H192222 8.234 9.196 14.940 -0.6202 0.1666 0.1733 12533TIP3 H292223 8.368 9.238 14.883 -1.0904 1.2148 -0.1876 12534TIP3 OH292224 4.821 5.659 10.280 -0.7604 -0.6026 0.5569 12534TIP3 H192225 4.840 5.599 10.351 -4.1496 -1.1854 1.1462 12534TIP3 H292226 4.834 5.607 10.200 0.9655 -0.5909 0.8010 12535TIP3 OH292227 6.657 8.329 9.209 -0.4571 0.1486 -0.1195 12535TIP3 H192228 6.739 8.318 9.258 -0.7537 1.1372 0.6407 12535TIP3 H292229 6.612 8.245 9.218 -0.6223 0.3846 1.5657 12536TIP3 OH292230 6.015 4.630 8.072 -0.0073 -0.1122 0.0428 12536TIP3 H192231 6.043 4.719 8.092 1.6919 -0.9565 1.6762 12536TIP3 H292232 5.937 4.641 8.018 0.8466 2.3498 -0.7880 12537TIP3 OH292233 0.997 7.258 9.183 0.3595 0.5201 0.7613 12537TIP3 H192234 0.904 7.278 9.175 0.7473 2.2734 0.1050 12537TIP3 H292235 1.005 7.217 9.269 -1.4164 -2.5290 -0.3710 12538TIP3 OH292236 10.318 8.126 12.694 0.4694 -0.4311 -0.8034 12538TIP3 H192237 10.345 8.145 12.604 -1.4660 0.9580 -1.1449 12538TIP3 H292238 10.240 8.179 12.708 2.2666 1.6845 2.6633 12539TIP3 OH292239 3.775 10.020 14.276 0.2921 0.2906 0.2667 12539TIP3 H192240 3.710 9.978 14.333 -0.1121 1.1720 0.4775 12539TIP3 H292241 3.827 10.074 14.334 0.9640 -0.0906 0.0336 12540TIP3 OH292242 5.226 3.553 8.598 -0.7887 0.3110 -0.2444 12540TIP3 H192243 5.168 3.627 8.617 -0.0575 1.0962 -1.0182 12540TIP3 H292244 5.314 3.590 8.601 -0.4054 -0.5598 -0.5213 12541TIP3 OH292245 7.995 11.395 9.918 -0.1127 0.0301 -0.5629 12541TIP3 H192246 7.928 11.344 9.874 -1.3233 1.3096 -0.2648 12541TIP3 H292247 7.960 11.409 10.006 0.5697 0.6593 -0.3836 12542TIP3 OH292248 6.636 6.376 10.797 0.5749 0.3430 -0.1286 12542TIP3 H192249 6.579 6.309 10.837 0.9912 0.1005 0.0692 12542TIP3 H292250 6.600 6.389 10.709 -1.2827 1.9585 0.7731 12543TIP3 OH292251 10.869 1.177 9.166 0.2447 0.2972 -0.6181 12543TIP3 H192252 10.931 1.108 9.191 -0.1357 -0.6629 -2.2019 12543TIP3 H292253 10.796 1.167 9.226 1.0934 0.6981 0.5233 12544TIP3 OH292254 4.197 8.891 14.229 -0.0549 0.0824 -0.0037 12544TIP3 H192255 4.149 8.815 14.196 -1.1920 0.4152 0.7987 12544TIP3 H292256 4.246 8.924 14.154 -1.1526 -0.2386 -0.8791 12545TIP3 OH292257 8.264 8.823 11.114 0.5113 -0.2336 0.0160 12545TIP3 H192258 8.246 8.912 11.144 -1.5484 -0.0681 -1.5067 12545TIP3 H292259 8.180 8.778 11.118 1.5109 -2.1586 0.7762 12546TIP3 OH292260 0.135 5.629 8.263 -0.3185 -0.2656 0.0682 12546TIP3 H192261 0.088 5.568 8.320 -0.3733 -0.2560 0.0336 12546TIP3 H292262 0.106 5.607 8.175 -1.1349 0.4966 0.1356 12547TIP3 OH292263 6.986 8.644 7.910 0.1468 -0.1900 -0.7956 12547TIP3 H192264 7.062 8.592 7.882 1.1220 -0.4385 1.9860 12547TIP3 H292265 7.003 8.731 7.876 2.9351 0.3304 1.5649 12548TIP3 OH292266 5.449 5.514 11.057 0.1492 -0.7415 -0.0444 12548TIP3 H192267 5.387 5.510 10.984 0.2430 1.3902 -0.3031 12548TIP3 H292268 5.418 5.447 11.118 -0.4368 -1.9878 -1.6310 12549TIP3 OH292269 5.092 5.676 14.714 -0.0358 0.2655 -0.2040 12549TIP3 H192270 5.087 5.770 14.735 -1.5739 0.5159 -1.4190 12549TIP3 H292271 5.149 5.672 14.637 1.0641 0.0232 0.6001 12550TIP3 OH292272 1.141 8.981 11.489 0.4045 -0.2416 -0.4396 12550TIP3 H192273 1.099 8.910 11.439 -0.1944 0.5228 -1.0435 12550TIP3 H292274 1.098 8.978 11.575 -0.3871 0.0758 -0.8182 12551TIP3 OH292275 5.563 4.756 14.148 -0.0524 0.2548 0.3194 12551TIP3 H192276 5.580 4.791 14.060 -1.1315 1.3188 0.5121 12551TIP3 H292277 5.550 4.662 14.134 -2.3670 0.6874 -1.0216 12552TIP3 OH292278 6.903 2.715 10.438 -0.3027 -0.1982 0.2467 12552TIP3 H192279 6.813 2.721 10.407 0.0008 -1.8542 -1.1599 12552TIP3 H292280 6.955 2.702 10.358 1.1426 0.3718 1.0491 12553TIP3 OH292281 9.918 0.471 14.135 0.3266 -0.1021 0.5022 12553TIP3 H192282 9.851 0.539 14.137 -1.0878 -1.3831 -0.1337 12553TIP3 H292283 9.953 0.468 14.224 -0.5810 0.5160 0.8958 12554TIP3 OH292284 9.625 1.530 12.050 -0.2270 0.0211 -0.2389 12554TIP3 H192285 9.533 1.557 12.043 0.8061 4.2297 0.0604 12554TIP3 H292286 9.651 1.512 11.960 -0.5017 2.3986 -0.8635 12555TIP3 OH292287 11.198 11.099 11.900 0.0296 0.3553 -0.1785 12555TIP3 H192288 11.181 11.192 11.887 3.6045 1.2811 0.8997 12555TIP3 H292289 11.240 11.093 11.985 0.3078 -2.2072 -0.4136 12556TIP3 OH292290 4.331 1.842 11.578 -0.1064 0.1699 -0.2836 12556TIP3 H192291 4.321 1.889 11.660 -0.8800 -1.1874 0.4289 12556TIP3 H292292 4.350 1.910 11.513 -2.4459 1.6348 0.4539 12557TIP3 OH292293 7.861 9.310 10.649 0.1058 -0.1621 0.3299 12557TIP3 H192294 7.774 9.270 10.651 -0.1674 0.4447 1.3209 12557TIP3 H292295 7.900 9.279 10.567 -0.8779 -0.7791 0.0791 12558TIP3 OH292296 10.244 3.957 8.939 -0.2051 -0.1978 -0.0363 12558TIP3 H192297 10.231 3.888 9.004 -0.6913 -1.4227 -1.3825 12558TIP3 H292298 10.246 3.910 8.855 -0.3739 1.4178 -0.9712 12559TIP3 OH292299 1.890 7.853 10.223 -0.4091 -0.3778 -0.5464 12559TIP3 H192300 1.802 7.823 10.243 -0.3230 0.5471 1.3840 12559TIP3 H292301 1.891 7.945 10.249 0.8441 -0.1047 -1.4702 12560TIP3 OH292302 10.135 7.596 9.602 0.4495 0.2945 -0.1986 12560TIP3 H192303 10.039 7.589 9.603 0.5198 -1.8812 1.7068 12560TIP3 H292304 10.163 7.537 9.533 0.4081 -1.6728 1.3531 12561TIP3 OH292305 10.815 2.246 7.960 1.0865 0.2664 -0.1745 12561TIP3 H192306 10.762 2.201 8.027 0.2471 1.7858 0.2391 12561TIP3 H292307 10.752 2.299 7.912 2.0108 0.8193 -0.8043 12562TIP3 OH292308 7.030 11.102 10.264 -0.1406 -0.0177 -0.0216 12562TIP3 H192309 6.974 11.112 10.342 -1.2379 -0.0349 -0.7860 12562TIP3 H292310 7.113 11.140 10.290 -0.5818 0.2558 1.0681 12563TIP3 OH292311 0.643 11.394 10.851 0.0825 -0.0097 -0.1160 12563TIP3 H192312 0.614 11.332 10.785 -2.1616 -0.9691 1.6187 12563TIP3 H292313 0.622 11.351 10.935 -0.2920 2.4764 1.1731 12564TIP3 OH292314 2.434 1.539 9.242 -0.0432 -0.0950 0.1729 12564TIP3 H192315 2.477 1.496 9.316 0.2460 0.3376 0.2629 12564TIP3 H292316 2.481 1.622 9.232 0.7121 -0.6534 -1.2467 12565TIP3 OH292317 5.173 0.343 11.100 -0.9183 0.7347 0.6320 12565TIP3 H192318 5.235 0.357 11.028 -0.4776 2.6224 1.3312 12565TIP3 H292319 5.148 0.251 11.092 -0.4298 0.7363 -1.5664 12566TIP3 OH292320 11.241 10.876 14.339 -0.3319 -0.4065 0.1556 12566TIP3 H192321 11.196 10.904 14.259 -1.2247 -1.8597 0.1182 12566TIP3 H292322 11.277 10.790 14.318 -2.4018 -1.8218 1.8836 12567TIP3 OH292323 4.740 5.644 8.794 0.7335 -0.0652 0.0148 12567TIP3 H192324 4.677 5.691 8.740 -0.4718 -1.4733 0.1306 12567TIP3 H292325 4.816 5.632 8.737 -0.1384 -0.6664 -1.0808 12568TIP3 OH292326 4.347 2.956 9.594 0.5772 0.2489 -0.1426 12568TIP3 H192327 4.422 2.916 9.638 1.0551 -0.0077 -1.1652 12568TIP3 H292328 4.310 3.015 9.659 1.0584 -0.3776 0.7190 12569TIP3 OH292329 11.131 4.176 13.669 -0.5539 0.0377 0.0948 12569TIP3 H192330 11.066 4.114 13.702 -1.5024 0.6100 -0.6309 12569TIP3 H292331 11.088 4.217 13.594 0.8771 0.0221 -0.7646 12570TIP3 OH292332 1.421 11.249 10.365 -0.4909 -0.3004 -0.3621 12570TIP3 H192333 1.426 11.281 10.455 -0.5488 0.5218 -0.6386 12570TIP3 H292334 1.478 11.307 10.315 -0.5389 -0.6819 -0.8735 12571TIP3 OH292335 2.703 3.599 9.646 0.1065 -0.1733 -0.3107 12571TIP3 H192336 2.610 3.613 9.629 0.2574 -0.3175 -1.3442 12571TIP3 H292337 2.733 3.548 9.570 1.0751 0.0932 -0.1112 12572TIP3 OH292338 6.744 5.537 11.731 0.5918 0.1554 0.7328 12572TIP3 H192339 6.704 5.604 11.786 1.9380 0.5059 1.3199 12572TIP3 H292340 6.793 5.481 11.791 1.0571 -0.2103 0.0331 12573TIP3 OH292341 5.636 8.955 9.825 -0.1755 0.1400 0.4830 12573TIP3 H192342 5.694 8.922 9.893 -0.2005 1.6924 1.2933 12573TIP3 H292343 5.628 8.882 9.763 0.7682 -0.8986 1.5350 12574TIP3 OH292344 1.136 1.283 12.844 0.0748 0.1895 0.3934 12574TIP3 H192345 1.075 1.273 12.772 -0.1908 0.9474 0.4996 12574TIP3 H292346 1.122 1.206 12.899 -1.4886 0.8151 0.9251 12575TIP3 OH292347 3.457 0.231 9.223 0.3011 -0.0374 0.6192 12575TIP3 H192348 3.497 0.314 9.248 0.3856 -0.5740 2.4141 12575TIP3 H292349 3.368 0.235 9.259 0.5030 -0.9354 1.2825 12576TIP3 OH292350 1.201 6.171 7.978 0.2884 -0.7596 -0.3065 12576TIP3 H192351 1.106 6.164 7.975 0.0842 1.2943 -2.4474 12576TIP3 H292352 1.228 6.118 8.053 -2.7183 0.4780 1.8196 12577TIP3 OH292353 3.228 2.931 7.901 0.1789 -0.6470 0.9852 12577TIP3 H192354 3.312 2.896 7.872 -0.5868 -0.6527 -1.5030 12577TIP3 H292355 3.205 2.996 7.834 -2.4026 -1.6212 0.8359 12578TIP3 OH292356 4.082 0.684 9.541 -0.0338 -0.1215 -0.3146 12578TIP3 H192357 4.144 0.615 9.566 0.2274 -0.5124 -1.9396 12578TIP3 H292358 4.122 0.725 9.464 -0.4770 1.4584 0.2573 12579TIP3 OH292359 5.219 7.132 10.063 0.0639 -0.4390 -0.1897 12579TIP3 H192360 5.192 7.121 10.154 0.4557 0.5840 0.0639 12579TIP3 H292361 5.159 7.077 10.013 -0.2746 -0.8657 0.6666 12580TIP3 OH292362 11.213 11.233 8.966 0.2281 0.2277 -0.1146 12580TIP3 H192363 11.276 11.180 8.918 -0.7070 -0.1793 -0.9430 12580TIP3 H292364 11.128 11.205 8.933 -0.4334 0.3691 1.3575 12581TIP3 OH292365 10.226 4.561 10.954 0.5504 -0.4357 0.1216 12581TIP3 H192366 10.134 4.568 10.928 0.5972 -1.4488 -0.3760 12581TIP3 H292367 10.275 4.574 10.873 1.0189 2.9345 0.8086 12582TIP3 OH292368 2.845 9.077 9.769 -0.1101 -0.1933 0.5521 12582TIP3 H192369 2.801 9.020 9.831 -0.5410 -1.2258 -0.6495 12582TIP3 H292370 2.903 9.131 9.822 -0.3178 -1.1655 1.8130 12583TIP3 OH292371 5.512 10.722 10.410 0.2950 -0.7571 0.4624 12583TIP3 H192372 5.596 10.752 10.445 0.1148 0.5446 -0.1282 12583TIP3 H292373 5.527 10.631 10.385 1.9681 -0.1816 -0.8797 12584TIP3 OH292374 2.856 1.918 8.861 0.0388 -0.1390 0.6549 12584TIP3 H192375 2.823 2.007 8.845 1.5225 0.6680 1.7450 12584TIP3 H292376 2.848 1.907 8.956 0.9461 -0.7060 0.6798 12585TIP3 OH292377 10.289 6.622 9.121 0.0600 -0.4565 -0.5345 12585TIP3 H192378 10.368 6.646 9.169 0.2298 1.1492 -1.5343 12585TIP3 H292379 10.291 6.678 9.043 -0.8862 -2.0075 -1.7417 12586TIP3 OH292380 3.310 4.528 11.845 0.3829 -0.1274 -0.2286 12586TIP3 H192381 3.351 4.445 11.870 2.1916 1.1183 1.2411 12586TIP3 H292382 3.375 4.594 11.868 -1.7871 1.8642 0.5384 12587TIP3 OH292383 3.568 1.864 7.712 0.0440 -0.3660 0.2410 12587TIP3 H192384 3.603 1.952 7.724 -0.0163 -0.2127 -0.5923 12587TIP3 H292385 3.548 1.859 7.618 -1.9203 -0.5359 0.6321 12588TIP3 OH292386 7.408 11.556 10.849 0.0225 -0.0099 0.7578 12588TIP3 H192387 7.382 11.610 10.774 -2.0429 -0.1050 1.3413 12588TIP3 H292388 7.358 11.475 10.838 0.9164 -0.6664 1.4172 12589TIP3 OH292389 4.431 10.409 10.429 -0.0887 0.5631 -0.4860 12589TIP3 H192390 4.486 10.400 10.351 1.9164 4.0606 0.3157 12589TIP3 H292391 4.358 10.463 10.400 -0.8428 -0.4370 -0.5141 12590TIP3 OH292392 3.381 0.560 9.125 -0.0394 0.2237 -0.3018 12590TIP3 H192393 3.414 0.591 9.040 -1.3551 0.1739 -0.8545 12590TIP3 H292394 3.322 0.630 9.154 -2.0413 -1.1219 -0.9412 12591TIP3 OH292395 1.846 4.114 8.310 -0.1332 0.3354 0.4762 12591TIP3 H192396 1.905 4.100 8.236 -0.2164 0.4678 0.3842 12591TIP3 H292397 1.759 4.118 8.270 -0.2388 -0.1761 0.6412 12592TIP3 OH292398 0.931 9.268 10.519 0.3468 -0.8962 -0.5435 12592TIP3 H192399 0.856 9.326 10.533 -1.2418 -2.9426 -0.0065 12592TIP3 H292400 0.956 9.283 10.428 0.5096 1.1638 -0.1921 12593TIP3 OH292401 2.334 3.584 13.384 0.2682 0.3259 0.5740 12593TIP3 H192402 2.262 3.634 13.346 1.3718 0.8810 -0.8497 12593TIP3 H292403 2.331 3.500 13.339 0.1675 0.1312 0.9362 12594TIP3 OH292404 7.764 3.891 11.168 0.6934 0.0886 0.2102 12594TIP3 H192405 7.859 3.881 11.180 0.9917 0.7945 -1.3317 12594TIP3 H292406 7.726 3.854 11.248 2.2475 -0.5580 0.6966 12595TIP3 OH292407 3.315 7.182 14.580 -0.0453 -0.3792 -0.8200 12595TIP3 H192408 3.388 7.145 14.531 1.0196 -0.5700 0.8106 12595TIP3 H292409 3.288 7.258 14.529 2.8277 1.0910 -0.3834 12596TIP3 OH292410 11.583 2.958 10.476 0.3828 0.7967 -0.3506 12596TIP3 H192411 11.568 2.864 10.486 0.8056 0.9389 2.2695 12596TIP3 H292412 11.496 2.997 10.472 0.1953 0.4111 -0.0225 12597TIP3 OH292413 9.898 8.974 7.844 -0.2675 -0.5074 0.0331 12597TIP3 H192414 9.824 8.974 7.905 -0.6903 -1.2083 -0.4704 12597TIP3 H292415 9.858 8.967 7.758 0.4195 -2.6365 -0.1721 12598TIP3 OH292416 8.262 7.569 14.119 -0.0683 0.1410 -0.4588 12598TIP3 H192417 8.297 7.651 14.084 0.6964 -0.2836 -0.7106 12598TIP3 H292418 8.202 7.596 14.188 -0.6583 0.9517 -1.2567 12599TIP3 OH292419 6.127 11.094 12.901 0.7311 -0.0713 0.1968 12599TIP3 H192420 6.184 11.057 12.833 -0.4356 -1.3643 -0.1136 12599TIP3 H292421 6.056 11.136 12.852 -0.6884 -1.9226 0.5673 12600TIP3 OH292422 3.291 4.171 9.453 0.0919 -0.6469 -0.5362 12600TIP3 H192423 3.227 4.191 9.521 -1.0148 -1.4252 -1.3206 12600TIP3 H292424 3.375 4.169 9.499 -0.1818 2.0379 0.2339 12601TIP3 OH292425 1.425 9.068 10.067 -0.8601 -0.4269 -0.1990 12601TIP3 H192426 1.425 9.123 9.989 -0.4092 -1.9992 -1.3530 12601TIP3 H292427 1.515 9.037 10.075 -0.7023 0.3281 1.4357 12602TIP3 OH292428 2.740 3.878 8.605 0.1540 0.8979 -0.2651 12602TIP3 H192429 2.834 3.864 8.616 0.0257 0.4837 0.4111 12602TIP3 H292430 2.701 3.792 8.623 -0.1959 0.3304 -3.2146 12603TIP3 OH292431 2.756 3.281 13.792 0.5711 0.1754 0.5896 12603TIP3 H192432 2.678 3.334 13.809 1.6488 1.6239 1.2444 12603TIP3 H292433 2.766 3.228 13.871 1.0035 0.9884 1.0927 12604TIP3 OH292434 8.489 5.621 10.408 0.5113 0.0231 0.0338 12604TIP3 H192435 8.531 5.541 10.375 -0.6148 -0.1217 -1.1189 12604TIP3 H292436 8.558 5.687 10.403 1.1289 -0.6127 -0.0722 12605TIP3 OH292437 4.923 7.094 13.150 -0.1975 -0.3058 0.2296 12605TIP3 H192438 4.957 7.109 13.062 2.9091 1.1049 1.5163 12605TIP3 H292439 4.905 7.181 13.184 -1.0776 -0.8117 1.0955 12606TIP3 OH292440 10.239 9.534 7.450 0.0156 -0.2101 0.2199 12606TIP3 H192441 10.190 9.582 7.383 -0.6440 -0.5226 0.4822 12606TIP3 H292442 10.217 9.443 7.435 1.1037 -0.4391 -0.1393 12607TIP3 OH292443 11.119 11.601 13.612 0.3415 -0.5478 -0.2262 12607TIP3 H192444 11.153 11.533 13.554 -0.9513 -0.9217 -0.5808 12607TIP3 H292445 11.051 11.556 13.663 1.6389 -0.3049 1.8020 12608TIP3 OH292446 4.889 9.290 12.294 -0.2581 0.0687 -0.4762 12608TIP3 H192447 4.927 9.265 12.210 2.0605 1.1388 0.1693 12608TIP3 H292448 4.965 9.299 12.352 -1.6310 1.2156 1.2181 12609TIP3 OH292449 0.624 6.591 13.545 0.3642 0.6082 0.0809 12609TIP3 H192450 0.701 6.534 13.547 -0.5485 -0.6510 1.0338 12609TIP3 H292451 0.628 6.633 13.459 1.4916 -0.3104 -0.3479 12610TIP3 OH292452 7.957 5.986 11.729 -0.5885 0.1158 0.4288 12610TIP3 H192453 7.906 5.990 11.809 -0.4894 1.2177 0.4643 12610TIP3 H292454 7.978 5.894 11.717 -2.4403 -0.3353 0.4919 12611TIP3 OH292455 9.910 0.711 2.460 -0.0029 0.0435 0.1047 12611TIP3 H192456 9.995 0.723 2.417 -0.1821 -0.2365 -0.3385 12611TIP3 H292457 9.918 0.757 2.543 0.0734 1.2682 -0.5664 12612TIP3 OH292458 9.552 2.240 9.571 0.1411 -0.0856 0.0085 12612TIP3 H192459 9.602 2.228 9.652 -2.6382 -0.5478 1.7970 12612TIP3 H292460 9.485 2.172 9.574 -0.7301 0.6035 -2.1503 12613TIP3 OH292461 7.673 4.387 13.227 -0.0734 -0.2554 -0.1259 12613TIP3 H192462 7.626 4.471 13.229 0.6385 0.1607 -0.5416 12613TIP3 H292463 7.658 4.354 13.139 -0.7696 -0.8210 0.1922 12614TIP3 OH292464 10.722 6.384 9.752 -0.1916 0.0389 0.3253 12614TIP3 H192465 10.642 6.424 9.718 -0.0661 -0.1898 -0.2614 12614TIP3 H292466 10.695 6.341 9.833 -0.6628 -0.0134 0.1445 12615TIP3 OH292467 7.125 7.963 10.371 0.1659 0.4190 -0.4370 12615TIP3 H192468 7.067 7.939 10.299 0.0744 -0.0871 -0.2052 12615TIP3 H292469 7.118 7.889 10.432 0.2035 0.8622 0.1110 12616TIP3 OH292470 0.140 2.606 9.390 -0.3287 0.5113 -0.3410 12616TIP3 H192471 0.157 2.700 9.390 0.0639 0.4383 0.1239 12616TIP3 H292472 0.216 2.568 9.346 -0.1895 0.3531 0.0405 12617TIP3 OH292473 9.889 8.286 0.805 -0.8472 0.3210 0.0375 12617TIP3 H192474 9.855 8.277 0.716 -1.7819 -1.0887 0.5030 12617TIP3 H292475 9.952 8.357 0.799 -0.5666 -0.0223 -1.8530 12618TIP3 OH292476 7.949 8.171 11.766 -0.0880 -0.0318 -0.3874 12618TIP3 H192477 7.962 8.176 11.860 2.4587 -2.2667 -0.4795 12618TIP3 H292478 8.024 8.217 11.728 -0.7289 0.2828 -1.3240 12619TIP3 OH292479 0.100 10.159 10.566 -0.3922 -0.7009 0.4042 12619TIP3 H192480 0.088 10.251 10.544 -1.8463 -0.7389 0.9464 12619TIP3 H292481 0.176 10.132 10.515 0.0257 0.7780 0.1970 12620TIP3 OH292482 3.687 10.840 9.395 -0.6577 -0.2117 0.6008 12620TIP3 H192483 3.627 10.886 9.453 -1.2973 -1.2945 0.8367 12620TIP3 H292484 3.743 10.790 9.454 0.1976 0.4401 0.3624 12621TIP3 OH292485 10.812 3.626 8.335 0.8515 -0.2630 0.0919 12621TIP3 H192486 10.832 3.700 8.391 0.0914 0.1013 -0.1039 12621TIP3 H292487 10.858 3.644 8.253 -0.2997 0.6193 -0.3934 12622TIP3 OH292488 1.753 9.962 8.326 -0.0051 -0.0160 0.6595 12622TIP3 H192489 1.661 9.989 8.321 -0.0301 0.1517 1.7548 12622TIP3 H292490 1.802 10.041 8.300 -0.1480 0.1697 0.9509 12623TIP3 OH292491 11.210 7.268 9.078 0.4996 -0.6294 -0.1230 12623TIP3 H192492 11.183 7.245 8.990 -0.7736 1.3893 -0.3176 12623TIP3 H292493 11.138 7.321 9.113 0.7832 -1.6732 2.2839 12624TIP3 OH292494 7.072 6.338 15.049 0.3574 -0.6753 -0.1468 12624TIP3 H192495 7.026 6.341 14.964 1.1898 -1.4904 -0.6439 12624TIP3 H292496 7.031 6.407 15.100 1.8666 1.9992 -2.2520 12625TIP3 OH292497 7.358 11.148 10.977 0.1045 -0.2337 -0.1734 12625TIP3 H192498 7.448 11.128 10.951 0.1972 1.2792 -1.2158 12625TIP3 H292499 7.367 11.221 11.039 -0.3762 -0.4831 0.1901 12626TIP3 OH292500 3.668 3.498 14.401 0.4601 -0.0377 -0.1195 12626TIP3 H192501 3.703 3.577 14.443 0.3008 0.0748 -0.1960 12626TIP3 H292502 3.710 3.426 14.447 -0.5703 0.0591 1.0035 12627TIP3 OH292503 3.904 1.166 21.720 -0.2235 0.4775 0.2724 12627TIP3 H192504 3.842 1.225 21.764 -0.6451 0.2771 -0.0388 12627TIP3 H292505 3.952 1.222 21.660 -0.9593 0.4399 -0.3755 12628TIP3 OH292506 8.209 10.369 13.367 0.4734 0.3377 -0.3851 12628TIP3 H192507 8.163 10.393 13.287 0.1843 -0.2025 -0.3792 12628TIP3 H292508 8.286 10.426 13.367 1.4298 -0.8772 -1.9510 12629TIP3 OH292509 8.510 9.607 8.712 -0.3295 0.1277 -0.8778 12629TIP3 H192510 8.520 9.512 8.705 -1.2275 0.0125 -0.7180 12629TIP3 H292511 8.455 9.631 8.637 0.3489 0.6042 -1.2385 12630TIP3 OH292512 11.520 4.609 14.341 -0.4048 0.2363 0.0733 12630TIP3 H192513 11.586 4.575 14.281 -0.6564 1.5762 -1.0084 12630TIP3 H292514 11.446 4.549 14.332 -0.4296 0.4109 -0.9377 12631TIP3 OH292515 4.568 7.805 11.248 0.5561 0.2546 0.3362 12631TIP3 H192516 4.602 7.836 11.332 0.7623 0.8268 0.0455 12631TIP3 H292517 4.566 7.710 11.257 -2.4161 0.3589 2.1576 12632TIP3 OH292518 6.834 0.285 9.708 0.2372 0.1818 -0.5418 12632TIP3 H192519 6.858 0.373 9.737 -4.1086 1.1499 0.8933 12632TIP3 H292520 6.813 0.296 9.615 0.3854 0.5196 -0.5379 12633TIP3 OH292521 2.766 4.567 12.316 -0.3845 0.8397 -0.0980 12633TIP3 H192522 2.848 4.551 12.363 -0.3230 -0.9393 -0.7172 12633TIP3 H292523 2.700 4.522 12.369 -0.4692 -0.2851 -1.0996 12634TIP3 OH292524 10.148 8.711 14.156 -0.1012 -0.3549 -0.4762 12634TIP3 H192525 10.226 8.715 14.210 0.6756 -1.8862 -1.4308 12634TIP3 H292526 10.173 8.751 14.072 0.0380 -1.8680 -1.1827 12635TIP3 OH292527 4.639 0.671 13.384 0.0931 0.4138 -0.1376 12635TIP3 H192528 4.723 0.626 13.371 0.2254 -0.2068 2.3484 12635TIP3 H292529 4.590 0.654 13.303 0.9818 -2.4001 -0.1982 12636TIP3 OH292530 7.756 11.105 12.262 -0.0934 -0.1251 0.0642 12636TIP3 H192531 7.778 11.015 12.287 0.0392 -0.1718 -0.2174 12636TIP3 H292532 7.736 11.149 12.344 -1.6093 -0.8053 0.0991 12637TIP3 OH292533 10.204 4.179 8.047 0.7653 -0.3552 -0.0209 12637TIP3 H192534 10.290 4.187 8.006 0.2708 -1.1322 -1.2894 12637TIP3 H292535 10.144 4.217 7.982 0.1293 -0.0816 0.7194 12638TIP3 OH292536 11.051 4.177 13.095 -0.4450 -0.1836 0.0346 12638TIP3 H192537 11.103 4.147 13.169 -1.3042 1.0711 1.1863 12638TIP3 H292538 11.110 4.167 13.019 0.4598 -1.4506 0.8567 12639TIP3 OH292539 10.711 8.118 14.474 -0.6045 0.0083 -0.1280 12639TIP3 H192540 10.743 8.057 14.540 -1.1554 1.5225 1.6224 12639TIP3 H292541 10.676 8.063 14.405 3.2172 -1.7289 -0.9360 12640TIP3 OH292542 5.112 11.308 11.221 0.5718 0.2382 -0.0265 12640TIP3 H192543 5.128 11.290 11.313 1.7662 0.6270 -0.1430 12640TIP3 H292544 5.173 11.378 11.199 1.0733 -0.5889 -1.3843 12641TIP3 OH292545 9.414 7.810 8.692 -0.0857 0.4460 -0.7526 12641TIP3 H192546 9.386 7.829 8.602 -0.4745 -0.5822 -0.8602 12641TIP3 H292547 9.494 7.759 8.682 -0.1621 0.2776 -0.5182 12642TIP3 OH292548 8.013 7.835 13.208 0.0152 -0.1298 0.2740 12642TIP3 H192549 7.929 7.863 13.172 0.4139 -0.3047 -0.8375 12642TIP3 H292550 8.076 7.849 13.136 1.1913 1.2630 1.5177 12643TIP3 OH292551 4.228 3.439 12.723 0.0875 -0.2635 0.0699 12643TIP3 H192552 4.311 3.393 12.709 0.6361 1.0939 -1.4022 12643TIP3 H292553 4.162 3.381 12.686 0.5164 -0.7817 0.0987 12644TIP3 OH292554 0.686 4.345 10.970 0.2595 -0.5146 0.4342 12644TIP3 H192555 0.641 4.372 10.890 -0.4041 1.7080 1.4704 12644TIP3 H292556 0.772 4.316 10.941 0.0874 0.3906 -1.0762 12645TIP3 OH292557 6.116 9.750 12.546 0.2432 0.4224 0.4856 12645TIP3 H192558 6.204 9.783 12.567 0.3974 1.1751 -1.1804 12645TIP3 H292559 6.057 9.815 12.583 0.4099 0.3044 0.9633 12646TIP3 OH292560 5.684 7.487 8.702 0.2915 0.0226 0.8883 12646TIP3 H192561 5.622 7.560 8.711 -0.0104 -0.3079 1.5645 12646TIP3 H292562 5.718 7.474 8.791 1.5589 0.3848 0.4862 12647TIP3 OH292563 10.056 6.502 12.405 0.0761 0.0098 -0.9382 12647TIP3 H192564 10.057 6.565 12.334 1.0141 0.4248 -0.5842 12647TIP3 H292565 10.120 6.536 12.468 -0.0704 -0.8141 -0.3183 12648TIP3 OH292566 8.655 5.335 8.245 0.0424 0.0947 -0.6343 12648TIP3 H192567 8.581 5.311 8.189 0.0627 1.5689 -1.3367 12648TIP3 H292568 8.622 5.405 8.301 0.9517 0.9238 -1.1092 12649TIP3 OH292569 9.240 8.340 11.162 0.1734 -0.1541 0.2218 12649TIP3 H192570 9.250 8.330 11.257 -1.0092 -1.6892 0.2218 12649TIP3 H292571 9.294 8.271 11.124 1.3977 1.0459 -0.2937 12650TIP3 OH292572 8.454 4.325 13.407 0.3121 0.4780 0.0148 12650TIP3 H192573 8.518 4.253 13.401 2.5798 2.4280 -1.5574 12650TIP3 H292574 8.422 4.322 13.497 0.1815 -2.5579 -0.0435 12651TIP3 OH292575 2.599 10.837 9.389 0.1405 -0.0442 -0.7000 12651TIP3 H192576 2.691 10.855 9.409 0.3993 1.1590 -2.7118 12651TIP3 H292577 2.579 10.895 9.316 -1.5042 -2.0816 -1.9695 12652TIP3 OH292578 7.128 2.290 10.965 -0.1689 -0.7833 -0.0478 12652TIP3 H192579 7.089 2.375 10.946 0.4830 -0.5701 -0.4689 12652TIP3 H292580 7.102 2.235 10.891 -1.8929 -1.4127 0.9760 12653TIP3 OH292581 7.196 5.022 10.941 -0.3271 0.0544 0.5516 12653TIP3 H192582 7.178 4.945 10.887 0.1406 1.2354 -1.4107 12653TIP3 H292583 7.201 5.094 10.878 0.2427 1.5325 2.2074 12654TIP3 OH292584 2.096 9.512 7.479 0.6515 0.4872 -0.5440 12654TIP3 H192585 2.045 9.593 7.476 0.8541 0.6032 -0.9271 12654TIP3 H292586 2.057 9.456 7.411 -0.2400 -0.1935 0.4966 12655TIP3 OH292587 7.740 1.226 9.004 0.5709 -0.3890 0.0356 12655TIP3 H192588 7.662 1.247 8.954 2.1650 0.9336 -2.0615 12655TIP3 H292589 7.737 1.285 9.080 -0.4199 -0.3306 -0.0351 12656TIP3 OH292590 11.414 6.780 11.791 0.4240 -0.2774 0.5687 12656TIP3 H192591 11.507 6.795 11.777 0.0224 0.6330 -1.5585 12656TIP3 H292592 11.388 6.723 11.718 -0.4168 -1.7848 1.9822 12657TIP3 OH292593 1.181 3.401 9.860 0.6065 1.0380 0.0255 12657TIP3 H192594 1.168 3.400 9.955 -0.2899 0.2653 -0.0867 12657TIP3 H292595 1.100 3.438 9.825 0.1788 -0.3426 -0.5164 12658TIP3 OH292596 10.517 6.371 8.670 0.0141 -0.2130 0.0527 12658TIP3 H192597 10.487 6.402 8.584 -0.8994 1.1127 0.7994 12658TIP3 H292598 10.561 6.447 8.708 -2.6573 0.4667 2.1251 12659TIP3 OH292599 0.466 0.893 13.315 -0.3553 -0.7411 -0.0781 12659TIP3 H192600 0.372 0.908 13.305 -0.3722 -0.0801 0.9920 12659TIP3 H292601 0.499 0.970 13.360 0.6324 -1.1679 -0.0336 12660TIP3 OH292602 9.301 0.336 11.275 -0.1971 -0.7583 -0.0992 12660TIP3 H192603 9.386 0.312 11.312 0.4049 2.4183 0.9063 12660TIP3 H292604 9.246 0.356 11.351 -1.4569 -1.4435 -0.7872 12661TIP3 OH292605 0.093 0.986 8.636 -0.2884 -0.9515 -0.1044 12661TIP3 H192606 0.120 0.942 8.555 -1.4144 0.7009 -1.4375 12661TIP3 H292607 0.083 1.078 8.612 -0.1161 -0.3115 2.0744 12662TIP3 OH292608 0.173 4.496 9.960 -0.7856 0.2368 0.5645 12662TIP3 H192609 0.207 4.533 9.878 1.0097 1.6519 1.8475 12662TIP3 H292610 0.081 4.524 9.963 -0.4901 1.3777 -0.3161 12663TIP3 OH292611 2.493 6.133 9.526 -0.9194 0.6867 -0.4302 12663TIP3 H192612 2.472 6.170 9.440 -1.1931 -0.0437 -0.6854 12663TIP3 H292613 2.485 6.207 9.586 -1.4482 1.0520 -0.9324 12664TIP3 OH292614 6.614 5.012 12.383 -0.3722 -0.0470 -0.0359 12664TIP3 H192615 6.581 5.090 12.427 -2.1510 -1.3438 1.0752 12664TIP3 H292616 6.584 5.021 12.292 -2.2749 -0.2936 0.5205 12665TIP3 OH292617 5.744 7.544 14.350 0.0431 -0.1555 0.9912 12665TIP3 H192618 5.794 7.472 14.311 0.4741 -0.2430 1.6927 12665TIP3 H292619 5.810 7.604 14.385 -0.2899 0.9838 -0.2560 12666TIP3 OH292620 8.203 7.491 13.868 0.0091 0.2350 -0.4704 12666TIP3 H192621 8.139 7.420 13.871 -2.0808 1.9208 -1.8850 12666TIP3 H292622 8.214 7.518 13.959 -0.9115 -0.4335 -0.1483 12667TIP3 OH292623 9.554 7.035 11.265 -0.3779 -0.2127 -0.0852 12667TIP3 H192624 9.479 7.007 11.212 -0.4397 1.4853 -0.9347 12667TIP3 H292625 9.627 7.041 11.203 0.2708 -0.9649 0.5733 12668TIP3 OH292626 9.648 3.163 13.111 -0.1992 0.3392 -0.6340 12668TIP3 H192627 9.569 3.158 13.165 -0.7107 0.3488 -1.3577 12668TIP3 H292628 9.671 3.256 13.112 0.6534 0.1335 0.7464 12669TIP3 OH292629 1.886 3.710 10.557 0.2288 -0.0632 0.6605 12669TIP3 H192630 1.819 3.680 10.618 0.8228 -1.4297 0.6781 12669TIP3 H292631 1.938 3.632 10.537 -1.0833 -0.1841 -3.1149 12670TIP3 OH292632 0.023 4.810 10.857 0.7548 0.8512 0.1125 12670TIP3 H192633 0.052 4.723 10.830 -0.5594 0.8671 -1.4885 12670TIP3 H292634 -0.052 4.795 10.914 1.0216 0.9217 0.4856 12671TIP3 OH292635 6.377 5.664 10.872 0.3027 0.5005 -0.1687 12671TIP3 H192636 6.460 5.681 10.829 1.5905 -1.9092 1.1649 12671TIP3 H292637 6.379 5.718 10.951 0.5051 0.5653 -0.2179 12672TIP3 OH292638 0.191 9.762 10.117 -0.4286 0.3817 0.5890 12672TIP3 H192639 0.095 9.759 10.120 -0.4851 0.9502 -0.2467 12672TIP3 H292640 0.218 9.670 10.113 -0.8738 0.1665 1.9615 12673TIP3 OH292641 5.639 9.428 11.899 0.4594 0.5264 0.4590 12673TIP3 H192642 5.721 9.409 11.945 0.0221 -0.7065 0.7674 12673TIP3 H292643 5.590 9.482 11.960 -0.0935 -1.0475 1.4843 12674TIP3 OH292644 10.062 3.020 10.873 0.0262 -0.4015 -0.1131 12674TIP3 H192645 10.010 2.943 10.895 -2.4423 0.8794 -0.9911 12674TIP3 H292646 10.151 2.987 10.861 -0.8272 -2.9933 0.0966 12675TIP3 OH292647 4.522 4.657 11.045 -0.2915 -0.2133 0.2926 12675TIP3 H192648 4.466 4.633 10.972 0.5107 -2.2681 0.2696 12675TIP3 H292649 4.475 4.625 11.122 -0.2184 0.1486 0.4886 12676TIP3 OH292650 5.142 7.778 13.854 0.0267 -0.0401 -0.0473 12676TIP3 H192651 5.199 7.821 13.917 -1.6558 0.6859 1.0476 12676TIP3 H292652 5.137 7.839 13.780 0.2238 0.1405 0.0856 12677TIP3 OH292653 9.427 7.728 11.951 0.5280 0.3340 0.2302 12677TIP3 H192654 9.498 7.787 11.975 0.5684 0.4169 -0.0947 12677TIP3 H292655 9.348 7.776 11.975 0.5163 0.9544 -0.9385 12678TIP3 OH292656 10.082 6.596 14.370 -0.1304 -0.1187 -0.3840 12678TIP3 H192657 10.092 6.527 14.304 -0.4688 -0.1694 -0.3820 12678TIP3 H292658 10.135 6.565 14.444 -0.6353 -0.5941 -0.2122 12679TIP3 OH292659 7.036 5.177 14.305 -0.2677 0.6315 -0.2381 12679TIP3 H192660 7.033 5.224 14.222 0.3977 0.8079 -0.1718 12679TIP3 H292661 7.125 5.193 14.338 -0.3915 0.2265 0.3071 12680TIP3 OH292662 7.620 11.534 13.884 -0.0556 -0.0849 0.1156 12680TIP3 H192663 7.709 11.540 13.849 0.8327 -0.5600 2.1872 12680TIP3 H292664 7.564 11.554 13.808 1.7331 -1.3311 -1.6443 12681TIP3 OH292665 11.122 5.109 9.638 0.2346 0.0307 -0.6164 12681TIP3 H192666 11.195 5.147 9.686 -0.6347 0.9025 0.0770 12681TIP3 H292667 11.140 5.128 9.546 0.1253 1.6558 -0.3326 12682TIP3 OH292668 8.619 3.095 13.162 -0.1607 0.3121 -0.1479 12682TIP3 H192669 8.597 3.150 13.238 -0.6159 -2.3911 1.8205 12682TIP3 H292670 8.709 3.066 13.178 -0.7934 -1.5569 0.2704 12683TIP3 OH292671 9.303 8.947 9.357 -0.0290 -0.1740 0.3837 12683TIP3 H192672 9.348 8.928 9.439 1.2614 1.4417 0.0976 12683TIP3 H292673 9.269 9.036 9.369 0.0681 0.0329 -0.7770 12684TIP3 OH292674 11.109 6.745 10.949 0.5459 -0.0389 0.2903 12684TIP3 H192675 11.121 6.676 11.014 -1.4467 -1.3175 -0.5965 12684TIP3 H292676 11.064 6.815 10.996 2.2709 0.5707 1.1103 12685TIP3 OH292677 0.392 1.246 9.075 -0.3018 -0.5457 -0.0753 12685TIP3 H192678 0.469 1.276 9.026 0.0247 -0.3285 0.5577 12685TIP3 H292679 0.365 1.322 9.126 -0.8950 -0.6462 -0.2397 12686TIP3 OH292680 1.672 7.938 11.313 0.3145 0.6398 -0.1398 12686TIP3 H192681 1.597 7.978 11.358 -1.4859 -0.4801 -1.9740 12686TIP3 H292682 1.724 8.012 11.283 -0.5646 1.4870 0.3643 12687TIP3 OH292683 0.902 1.284 13.059 0.6642 -0.0459 0.5773 12687TIP3 H192684 0.943 1.201 13.031 1.1785 0.6042 -0.6989 12687TIP3 H292685 0.952 1.310 13.136 2.2850 0.3973 -0.5728 12688TIP3 OH292686 5.181 10.127 9.323 0.1801 -0.0686 -0.8834 12688TIP3 H192687 5.243 10.078 9.378 0.5197 -3.2270 -3.7518 12688TIP3 H292688 5.095 10.104 9.358 0.4311 0.2963 0.0203 12689TIP3 OH292689 3.865 10.220 13.084 0.0970 -0.1440 -0.0883 12689TIP3 H192690 3.866 10.191 13.175 -2.4071 0.3408 0.1843 12689TIP3 H292691 3.774 10.246 13.069 0.4713 -0.0945 -2.7075 12690TIP3 OH292692 0.961 0.792 11.403 -0.0157 0.6703 -0.6078 12690TIP3 H192693 0.950 0.819 11.312 1.0317 1.1815 -0.6067 12690TIP3 H292694 1.053 0.764 11.408 -0.5699 -1.1584 -0.1583 12691TIP3 OH292695 0.813 6.900 12.065 -0.0324 -0.4772 -0.1719 12691TIP3 H192696 0.881 6.860 12.011 -0.2860 0.8281 -1.5320 12691TIP3 H292697 0.731 6.867 12.028 -0.1928 -0.0930 -0.1614 12692TIP3 OH292698 4.054 8.327 10.817 0.0927 0.0949 -0.1287 12692TIP3 H192699 3.986 8.261 10.806 0.6942 -0.4492 -0.6158 12692TIP3 H292700 4.136 8.279 10.805 0.6615 0.3350 2.2920 12693TIP3 OH292701 9.913 5.434 12.927 0.2983 0.8976 -0.1432 12693TIP3 H192702 9.917 5.482 12.845 0.4568 0.1204 -0.5973 12693TIP3 H292703 9.980 5.366 12.919 -0.1691 0.3676 0.3298 12694TIP3 OH292704 10.332 10.707 11.222 -0.2671 -0.1397 0.1100 12694TIP3 H192705 10.420 10.726 11.188 -0.0550 -0.5010 0.4526 12694TIP3 H292706 10.317 10.776 11.287 -1.2959 1.4840 -1.7488 12695TIP3 OH292707 0.235 5.090 6.743 0.1513 0.0665 -0.9972 12695TIP3 H192708 0.266 5.128 6.825 1.1880 0.1387 -1.4197 12695TIP3 H292709 0.197 5.006 6.769 -1.5572 1.0422 -0.1486 12696TIP3 OH292710 1.411 11.079 11.145 0.5126 0.7922 -0.2215 12696TIP3 H192711 1.471 11.091 11.219 0.1240 1.8464 -0.0629 12696TIP3 H292712 1.392 10.985 11.145 2.6255 0.3115 -0.6519 12697TIP3 OH292713 5.101 8.652 8.510 -0.0989 -0.3751 0.1581 12697TIP3 H192714 5.164 8.581 8.509 -0.4307 -0.7199 1.7539 12697TIP3 H292715 5.100 8.684 8.600 -2.2695 -0.4469 0.2322 12698TIP3 OH292716 8.979 1.163 9.860 -0.2074 -0.0671 0.1106 12698TIP3 H192717 8.936 1.219 9.795 -0.7165 -1.1245 -0.4766 12698TIP3 H292718 8.994 1.221 9.935 0.9755 1.3573 -1.1483 12699TIP3 OH292719 8.134 6.592 12.262 -0.0337 -0.5582 0.0511 12699TIP3 H192720 8.085 6.533 12.203 -0.0757 0.5904 -1.1113 12699TIP3 H292721 8.159 6.666 12.206 1.9699 -0.5154 0.9268 12700TIP3 OH292722 4.733 10.093 11.799 0.1729 0.1688 -0.3079 12700TIP3 H192723 4.657 10.039 11.819 0.1198 0.1582 -0.5382 12700TIP3 H292724 4.808 10.034 11.807 0.1080 0.0356 -0.6470 12701TIP3 OH292725 10.496 10.943 10.682 -0.2574 0.0833 0.2042 12701TIP3 H192726 10.550 10.947 10.761 1.3426 -0.1308 -0.8517 12701TIP3 H292727 10.411 10.979 10.710 0.0476 -0.5985 2.1764 12702TIP3 OH292728 10.891 7.820 12.434 0.1788 -0.4915 0.2523 12702TIP3 H192729 10.886 7.910 12.466 -0.1793 -0.6170 0.5608 12702TIP3 H292730 10.978 7.813 12.394 0.5145 -0.2459 0.9309 12703TIP3 OH292731 2.696 7.766 9.340 0.1104 -0.0374 0.0709 12703TIP3 H192732 2.600 7.769 9.346 -0.0820 -1.8134 -1.3874 12703TIP3 H292733 2.723 7.718 9.418 -0.3346 -0.9056 -0.2915 12704TIP3 OH292734 0.167 6.608 13.107 -0.1774 -0.0488 0.2137 12704TIP3 H192735 0.085 6.644 13.141 -0.1941 -0.8850 1.1209 12704TIP3 H292736 0.140 6.537 13.049 -0.1069 -0.0751 0.2135 12705TIP3 OH292737 10.483 5.190 9.643 -0.7253 0.2620 -0.0409 12705TIP3 H192738 10.454 5.254 9.578 0.3563 0.9005 0.0756 12705TIP3 H292739 10.417 5.120 9.639 -1.6044 1.0881 -0.5996 12706TIP3 OH292740 10.760 7.439 12.302 0.0051 -0.2466 -0.6434 12706TIP3 H192741 10.669 7.431 12.330 0.1393 -0.7270 -0.3235 12706TIP3 H292742 10.771 7.370 12.237 0.3809 -0.7734 -0.0271 12707TIP3 OH292743 7.452 2.280 13.555 0.2785 0.0633 -0.5405 12707TIP3 H192744 7.449 2.218 13.483 -2.4005 2.2008 -2.4950 12707TIP3 H292745 7.402 2.237 13.625 -0.5805 -0.4661 -1.4495 12708TIP3 OH292746 3.660 6.387 10.045 -0.8913 0.0356 -0.3462 12708TIP3 H192747 3.700 6.352 9.966 -0.3036 -0.9354 0.3705 12708TIP3 H292748 3.610 6.314 10.081 -0.0857 0.0583 0.8729 12709TIP3 OH292749 2.786 8.129 10.592 -0.3845 -0.2084 0.0705 12709TIP3 H192750 2.781 8.225 10.590 0.1410 -0.1867 -1.0573 12709TIP3 H292751 2.777 8.103 10.500 2.3941 -1.0611 -0.0431 12710TIP3 OH292752 10.196 2.806 10.245 -0.0911 -0.2906 -0.8000 12710TIP3 H192753 10.256 2.842 10.311 0.8145 -0.0120 -1.7393 12710TIP3 H292754 10.111 2.844 10.266 -0.0961 -1.1956 0.9615 12711TIP3 OH292755 7.136 8.467 13.598 0.6883 -0.1083 -0.0290 12711TIP3 H192756 7.111 8.531 13.664 0.2745 -0.3009 0.0043 12711TIP3 H292757 7.135 8.383 13.644 -0.1587 -0.3174 -0.4087 12712TIP3 OH292758 6.797 0.218 7.576 0.0802 0.3202 0.1374 12712TIP3 H192759 6.801 0.243 7.484 1.6372 -0.2938 -0.0069 12712TIP3 H292760 6.713 0.174 7.586 -0.9759 2.0890 -0.5041 12713TIP3 OH292761 6.984 6.753 15.777 0.8319 -0.2945 -0.0142 12713TIP3 H192762 6.964 6.842 15.746 1.4657 -0.3562 -0.6549 12713TIP3 H292763 6.965 6.755 15.870 0.2325 0.3351 -0.1415 12714TIP3 OH292764 1.171 5.855 13.421 -0.0995 -0.3386 0.1538 12714TIP3 H192765 1.205 5.787 13.479 -1.3332 -0.4179 0.8142 12714TIP3 H292766 1.086 5.877 13.458 -0.4175 0.4136 -0.9962 12715TIP3 OH292767 5.873 5.341 8.591 0.2360 -0.5673 -0.7207 12715TIP3 H192768 5.847 5.320 8.501 0.4284 -1.3656 -0.5966 12715TIP3 H292769 5.807 5.299 8.645 -0.2846 0.5015 -0.4833 12716TIP3 OH292770 0.341 6.552 8.251 0.5034 0.1850 -0.1861 12716TIP3 H192771 0.352 6.470 8.300 2.4853 0.0259 -0.8028 12716TIP3 H292772 0.424 6.562 8.204 0.1544 2.3805 -0.4016 12717TIP3 OH292773 11.448 3.014 12.643 0.0417 -0.3342 -0.2866 12717TIP3 H192774 11.407 3.052 12.566 -0.8173 0.0968 0.3717 12717TIP3 H292775 11.522 3.071 12.662 -0.5637 0.3679 0.0165 12718TIP3 OH292776 7.539 1.575 9.523 0.5065 0.5640 -0.4197 12718TIP3 H192777 7.573 1.549 9.608 2.0774 0.2940 -1.0947 12718TIP3 H292778 7.444 1.571 9.533 0.4994 -3.8807 0.0948 12719TIP3 OH292779 6.536 6.129 8.107 -0.5818 -0.3242 -0.0648 12719TIP3 H192780 6.493 6.095 8.028 1.1997 -1.1852 -0.7263 12719TIP3 H292781 6.475 6.109 8.178 -2.3271 0.6608 -1.2149 12720TIP3 OH292782 10.669 5.128 12.488 0.7376 0.2743 -0.7773 12720TIP3 H192783 10.700 5.217 12.474 -2.2085 1.2285 -2.0909 12720TIP3 H292784 10.705 5.078 12.415 2.0687 0.4473 -0.2633 12721TIP3 OH292785 7.677 8.029 7.542 -0.4891 -0.0346 0.5687 12721TIP3 H192786 7.682 8.084 7.620 0.7148 1.0766 -0.2302 12721TIP3 H292787 7.701 7.941 7.573 -2.8993 -0.2708 1.9532 12722TIP3 OH292788 7.667 5.358 9.149 0.0905 0.4087 0.1659 12722TIP3 H192789 7.642 5.275 9.190 -1.7590 0.7892 -0.1102 12722TIP3 H292790 7.636 5.350 9.059 0.1450 1.2891 0.0634 12723TIP3 OH292791 2.265 4.280 11.252 0.0745 -0.4816 -0.4488 12723TIP3 H192792 2.241 4.210 11.191 -1.1943 0.8334 -1.5345 12723TIP3 H292793 2.332 4.330 11.205 -0.2429 0.0071 -0.3858 12724TIP3 OH292794 11.557 0.766 11.055 0.1217 0.2512 -0.4895 12724TIP3 H192795 11.490 0.732 11.113 0.1717 0.4878 -0.2901 12724TIP3 H292796 11.629 0.703 11.061 0.5826 0.8589 0.5856 12725TIP3 OH292797 8.193 3.721 10.110 0.6703 -0.7028 -0.1250 12725TIP3 H192798 8.129 3.675 10.164 1.0610 -0.8478 0.2080 12725TIP3 H292799 8.251 3.765 10.172 0.4005 0.1142 -0.4312 12726TIP3 OH292800 3.085 7.203 8.139 -0.3535 -0.4091 -0.1238 12726TIP3 H192801 3.091 7.173 8.230 -0.3721 -0.3859 -0.1147 12726TIP3 H292802 3.034 7.284 8.144 0.4362 0.1008 -0.0362 12727TIP3 OH292803 9.759 4.843 13.689 0.2236 -0.2471 0.0919 12727TIP3 H192804 9.697 4.888 13.745 -0.7135 -0.2044 -0.9369 12727TIP3 H292805 9.819 4.799 13.749 -0.5895 0.0032 1.1085 12728TIP3 OH292806 6.226 5.360 12.660 -0.4558 0.2631 0.0165 12728TIP3 H192807 6.249 5.327 12.747 0.2495 -0.8227 -0.5583 12728TIP3 H292808 6.299 5.418 12.636 0.0100 -0.4699 -0.3787 12729TIP3 OH292809 4.905 4.664 14.843 0.6845 -0.5133 -0.8401 12729TIP3 H192810 4.870 4.624 14.922 0.1441 -0.3813 -1.0083 12729TIP3 H292811 4.966 4.731 14.875 -0.0404 0.0068 -0.5103 12730TIP3 OH292812 9.131 1.675 8.967 -0.4626 0.6393 -0.1397 12730TIP3 H192813 9.165 1.599 9.014 -1.2045 0.1423 -0.3909 12730TIP3 H292814 9.209 1.719 8.934 0.0030 0.3010 0.4927 12731TIP3 OH292815 4.881 2.922 7.728 0.3919 -0.4603 -0.0918 12731TIP3 H192816 4.863 3.016 7.734 0.6072 -0.4861 1.3761 12731TIP3 H292817 4.976 2.915 7.733 0.3312 -0.7957 0.8519 12732TIP3 OH292818 3.090 10.355 13.014 0.2695 -0.1607 0.0033 12732TIP3 H192819 3.061 10.289 12.951 -0.9113 -0.4922 0.8469 12732TIP3 H292820 3.133 10.422 12.961 0.7204 -1.1794 -0.9669 12733TIP3 OH292821 0.273 9.194 10.668 -0.6266 0.1760 -0.1298 12733TIP3 H192822 0.331 9.125 10.701 0.6695 0.2243 -2.0949 12733TIP3 H292823 0.220 9.150 10.601 0.0949 1.0063 -1.2844 12734TIP3 OH292824 4.063 6.416 9.207 -0.1334 -0.4087 -0.1636 12734TIP3 H192825 4.026 6.328 9.205 -2.1973 0.3883 -0.1795 12734TIP3 H292826 4.032 6.454 9.289 1.1736 0.1468 0.1009 12735TIP3 OH292827 0.786 3.406 11.620 -0.0230 -0.7053 0.1505 12735TIP3 H192828 0.773 3.468 11.691 -1.9344 -1.1310 0.2096 12735TIP3 H292829 0.771 3.320 11.659 1.4659 -1.1551 -0.1970 12736TIP3 OH292830 9.272 8.022 9.061 -0.4140 0.5372 -0.2081 12736TIP3 H192831 9.364 7.998 9.051 0.4141 1.9846 2.7437 12736TIP3 H292832 9.240 8.029 8.971 2.2038 -0.4869 -1.3434 12737TIP3 OH292833 5.053 4.196 12.897 -0.5006 0.2560 0.7537 12737TIP3 H192834 4.994 4.206 12.972 -0.3169 2.1881 0.6946 12737TIP3 H292835 5.096 4.282 12.888 0.6791 -0.4212 -0.5689 12738TIP3 OH292836 5.538 1.037 14.668 -0.9513 0.0026 -0.0303 12738TIP3 H192837 5.518 0.978 14.741 -2.7219 1.2801 0.5873 12738TIP3 H292838 5.559 1.121 14.710 -0.0380 0.2469 -0.9397 12739TIP3 OH292839 8.372 2.668 8.224 -0.1731 -0.2516 -0.1583 12739TIP3 H192840 8.402 2.716 8.146 -1.5049 1.9195 0.5786 12739TIP3 H292841 8.389 2.727 8.297 0.2359 -1.8956 1.1394 12740TIP3 OH292842 3.197 6.938 8.327 0.2692 0.0318 -0.3296 12740TIP3 H192843 3.167 6.894 8.247 0.2714 0.9999 -0.8738 12740TIP3 H292844 3.286 6.906 8.340 0.1032 -0.4877 -0.4533 12741TIP3 OH292845 4.940 4.404 11.248 -0.3117 -0.1006 0.2873 12741TIP3 H192846 4.903 4.477 11.197 -0.1335 -0.5431 -0.4918 12741TIP3 H292847 4.985 4.446 11.321 -1.2639 0.5113 0.5359 12742TIP3 OH292848 0.433 1.337 9.995 0.2986 -0.5810 -0.3522 12742TIP3 H192849 0.419 1.431 10.010 -1.2266 -0.7446 -0.5067 12742TIP3 H292850 0.483 1.332 9.914 0.2707 0.1048 -0.4152 12743TIP3 OH292851 2.706 1.216 11.712 0.4431 0.4817 0.0917 12743TIP3 H192852 2.680 1.177 11.796 -0.6337 -1.5178 -1.1006 12743TIP3 H292853 2.732 1.142 11.658 -1.1091 1.4455 -2.1124 12744TIP3 OH292854 3.321 11.307 14.348 -0.3249 0.0472 0.5873 12744TIP3 H192855 3.354 11.393 14.323 2.2956 -0.8876 0.4893 12744TIP3 H292856 3.318 11.257 14.266 1.3939 -0.8947 1.0495 12745TIP3 OH292857 1.845 7.272 10.533 0.1986 -0.2847 0.2180 12745TIP3 H192858 1.752 7.288 10.551 0.1335 -0.2581 -0.1223 12745TIP3 H292859 1.845 7.193 10.479 0.4996 -1.3239 1.7076 12746TIP3 OH292860 2.554 7.369 13.980 0.4518 -0.1251 -0.4450 12746TIP3 H192861 2.598 7.308 13.921 1.2430 -1.0562 1.0523 12746TIP3 H292862 2.546 7.321 14.062 -0.4094 1.2234 0.2876 12747TIP3 OH292863 4.583 10.293 13.306 -0.4578 -0.0774 -0.1245 12747TIP3 H192864 4.607 10.351 13.379 1.0065 -0.0744 -0.5841 12747TIP3 H292865 4.537 10.221 13.348 -0.8609 0.5991 0.6425 12748TIP3 OH292866 7.307 9.636 9.399 0.4991 -0.8480 0.7436 12748TIP3 H192867 7.235 9.613 9.459 -1.4028 0.7502 -0.7628 12748TIP3 H292868 7.287 9.586 9.319 0.7517 0.0010 0.1406 12749TIP3 OH292869 11.087 6.430 11.541 -0.6950 0.1182 -0.0155 12749TIP3 H192870 11.074 6.385 11.458 -0.7469 -1.3978 0.7701 12749TIP3 H292871 11.182 6.429 11.554 -0.6298 1.0059 -0.3917 12750TIP3 OH292872 5.014 8.129 9.934 0.2162 0.3985 0.3497 12750TIP3 H192873 5.070 8.207 9.938 0.6978 0.0178 1.2358 12750TIP3 H292874 5.019 8.100 9.843 1.2391 0.5278 0.3610 12751TIP3 OH292875 2.380 8.568 12.629 0.2195 -0.0383 0.1052 12751TIP3 H192876 2.325 8.637 12.667 1.9224 1.7134 -0.4619 12751TIP3 H292877 2.368 8.494 12.688 -3.0698 0.0417 -0.2407 12752TIP3 OH292878 2.075 0.150 7.505 0.3008 -0.4160 0.1538 12752TIP3 H192879 2.067 0.102 7.423 0.1446 1.0517 -0.7112 12752TIP3 H292880 2.002 0.211 7.505 -0.3247 -1.0875 1.8973 12753TIP3 OH292881 5.833 9.122 12.288 -0.0188 -0.0286 -1.1001 12753TIP3 H192882 5.865 9.180 12.219 -1.3406 0.0217 -1.6912 12753TIP3 H292883 5.839 9.174 12.368 0.2800 0.3701 -1.3768 12754TIP3 OH292884 1.054 5.726 13.783 -0.1942 -0.0590 0.2481 12754TIP3 H192885 1.134 5.719 13.731 0.4104 1.5822 0.9027 12754TIP3 H292886 1.043 5.639 13.823 0.5717 -0.6581 -0.7980 12755TIP3 OH292887 3.928 6.781 12.073 -0.0091 -0.1710 -0.5117 12755TIP3 H192888 3.958 6.803 11.985 2.6327 1.9793 0.7874 12755TIP3 H292889 4.005 6.746 12.118 -1.3760 -1.5796 0.9119 12756TIP3 OH292890 4.125 6.097 10.038 -0.0656 -0.1044 0.1036 12756TIP3 H192891 4.041 6.142 10.030 -1.5085 -2.7328 -0.7737 12756TIP3 H292892 4.153 6.082 9.948 -0.4634 -2.2928 0.2965 12757TIP3 OH292893 9.584 4.226 12.243 0.2450 0.0982 0.5903 12757TIP3 H192894 9.506 4.171 12.238 0.1927 0.2327 -2.8215 12757TIP3 H292895 9.658 4.166 12.231 0.3090 0.4317 -0.9787 12758TIP3 OH292896 9.130 8.179 13.777 0.0616 -0.6883 0.2122 12758TIP3 H192897 9.177 8.137 13.705 -1.1018 -0.7248 -0.5507 12758TIP3 H292898 9.187 8.252 13.804 0.6422 -0.8559 -0.5350 12759TIP3 OH292899 10.065 11.286 10.132 -0.1330 -0.3131 -0.2189 12759TIP3 H192900 10.075 11.345 10.207 0.2363 1.0957 -1.3157 12759TIP3 H292901 10.093 11.201 10.164 0.5585 0.3749 1.0885 12760TIP3 OH292902 3.305 9.388 8.498 0.1175 0.3441 -0.4625 12760TIP3 H192903 3.354 9.441 8.561 -0.2376 0.5118 -0.3229 12760TIP3 H292904 3.229 9.442 8.476 0.1103 0.1773 -0.8424 12761TIP3 OH292905 8.431 0.573 7.876 0.7973 -0.1500 -0.4822 12761TIP3 H192906 8.507 0.521 7.851 1.6356 1.1525 -0.7149 12761TIP3 H292907 8.363 0.548 7.814 1.4052 -0.4508 -1.0283 12762TIP3 OH292908 4.358 11.365 9.280 -0.8058 -0.0816 -0.0918 12762TIP3 H192909 4.454 11.363 9.280 -0.7938 0.1951 -0.5623 12762TIP3 H292910 4.334 11.329 9.194 -1.0954 0.6229 -0.3197 12763TIP3 OH292911 8.190 11.402 12.734 -0.3329 0.2002 0.2926 12763TIP3 H192912 8.218 11.321 12.778 -0.9022 -0.2656 -0.1812 12763TIP3 H292913 8.109 11.427 12.779 -1.3322 -0.6889 -0.9226 12764TIP3 OH292914 4.143 5.977 8.206 -0.0408 0.2041 -0.6329 12764TIP3 H192915 4.127 5.933 8.123 1.1145 -0.4540 -0.5237 12764TIP3 H292916 4.080 6.050 8.207 0.4954 0.7451 -2.4708 12765TIP3 OH292917 8.470 8.987 14.922 0.2986 0.2808 0.3724 12765TIP3 H192918 8.455 8.935 15.001 -0.2875 -0.6573 -0.3370 12765TIP3 H292919 8.550 8.950 14.883 -0.0743 -0.0485 -0.0915 12766TIP3 OH292920 4.662 11.079 13.240 0.5152 0.2833 0.9438 12766TIP3 H192921 4.663 11.171 13.214 -0.3284 -0.0572 -0.3632 12766TIP3 H292922 4.734 11.040 13.192 1.3541 0.3855 2.0784 12767TIP3 OH292923 4.785 2.616 8.743 0.1428 0.2501 -0.1865 12767TIP3 H192924 4.724 2.542 8.738 0.7422 -0.2070 -0.8963 12767TIP3 H292925 4.840 2.596 8.819 0.9178 -0.5358 -0.9242 12768TIP3 OH292926 3.473 6.867 8.414 0.1364 -0.5631 0.1287 12768TIP3 H192927 3.480 6.837 8.505 1.0443 0.3753 0.3818 12768TIP3 H292928 3.475 6.963 8.420 2.6472 -0.4702 -1.0396 12769TIP3 OH292929 8.383 3.967 14.341 -0.6612 -0.2592 -0.5288 12769TIP3 H192930 8.420 4.055 14.338 -0.3597 -0.3766 -0.3232 12769TIP3 H292931 8.458 3.910 14.356 -0.7546 -0.6235 -1.4055 12770TIP3 OH292932 2.885 3.082 7.597 0.5863 -0.0744 -0.0625 12770TIP3 H192933 2.807 3.054 7.548 -0.0725 0.8129 0.4487 12770TIP3 H292934 2.939 3.127 7.533 -0.4618 1.4522 0.0632 12771TIP3 OH292935 8.173 7.688 10.920 0.3584 0.5095 -0.3222 12771TIP3 H192936 8.263 7.721 10.914 0.6877 0.3544 2.3015 12771TIP3 H292937 8.137 7.734 10.996 -0.1340 -2.8940 1.6786 12772TIP3 OH292938 6.987 4.781 11.112 -0.0985 -0.0800 -0.1730 12772TIP3 H192939 6.991 4.833 11.032 -1.0710 -1.8045 -1.4300 12772TIP3 H292940 7.078 4.759 11.131 0.4576 2.8537 1.0158 12773TIP3 OH292941 6.063 7.866 13.378 -0.1651 -0.3652 -0.6721 12773TIP3 H192942 6.129 7.914 13.428 -0.3076 -0.8965 0.0473 12773TIP3 H292943 5.984 7.872 13.432 0.0225 -2.0849 -0.1498 12774TIP3 OH292944 6.801 5.863 8.322 -0.1474 0.1629 -0.1052 12774TIP3 H192945 6.832 5.774 8.307 1.5546 0.7334 -0.1538 12774TIP3 H292946 6.706 5.858 8.308 0.3172 -0.8988 -3.6430 12775TIP3 OH292947 1.129 6.820 7.563 0.2735 -0.2533 -0.2309 12775TIP3 H192948 1.064 6.885 7.588 0.8601 0.6559 -1.0293 12775TIP3 H292949 1.126 6.819 7.467 -0.1002 -1.7926 -0.2337 12776TIP3 OH292950 8.481 0.626 14.637 0.0856 -0.2298 0.0624 12776TIP3 H192951 8.517 0.711 14.663 -0.7510 -0.5311 2.3909 12776TIP3 H292952 8.404 0.647 14.585 0.0297 0.4410 0.4081 12777TIP3 OH292953 5.598 1.443 7.895 -0.4327 0.6487 -0.0883 12777TIP3 H192954 5.618 1.521 7.946 -2.0011 0.5291 0.7660 12777TIP3 H292955 5.620 1.467 7.805 0.3007 1.6121 0.3335 12778TIP3 OH292956 11.154 0.655 8.587 0.3861 0.6664 -0.2406 12778TIP3 H192957 11.074 0.631 8.540 1.6796 -0.2799 -2.0720 12778TIP3 H292958 11.169 0.747 8.562 -0.9338 1.3755 1.3916 12779TIP3 OH292959 9.214 10.915 12.558 0.5182 0.0416 0.0375 12779TIP3 H192960 9.226 10.961 12.641 -1.0998 -0.5202 0.6202 12779TIP3 H292961 9.262 10.833 12.569 -0.1228 -0.2570 0.6206 12780TIP3 OH292962 1.780 7.438 12.040 0.2610 0.3834 -0.4758 12780TIP3 H192963 1.764 7.395 12.124 1.8837 0.8723 0.1374 12780TIP3 H292964 1.793 7.366 11.978 0.0941 0.0122 -0.0847 12781TIP3 OH292965 10.815 2.895 11.503 0.4544 -0.0751 0.7972 12781TIP3 H192966 10.784 2.974 11.460 3.3169 0.6670 -0.1246 12781TIP3 H292967 10.789 2.824 11.445 0.5838 0.5042 0.0139 12782TIP3 OH292968 2.507 1.885 9.469 0.2813 0.3100 0.0253 12782TIP3 H192969 2.592 1.865 9.429 1.1965 -0.6497 2.2245 12782TIP3 H292970 2.452 1.914 9.397 2.8442 2.2475 -1.3335 12783TIP3 OH292971 9.435 10.764 12.156 -0.1961 0.1651 -0.1440 12783TIP3 H192972 9.366 10.759 12.090 -0.3650 1.1559 -0.0485 12783TIP3 H292973 9.397 10.725 12.234 0.9896 -3.9994 -1.3468 12784TIP3 OH292974 2.692 2.482 14.628 0.4536 -0.5176 0.0041 12784TIP3 H192975 2.622 2.456 14.569 0.0225 0.9605 -0.1829 12784TIP3 H292976 2.699 2.411 14.691 -0.6800 -1.0323 -0.4375 12785TIP3 OH292977 2.581 5.076 8.299 0.0217 -0.3216 -0.0424 12785TIP3 H192978 2.615 5.150 8.249 0.6088 -0.2592 0.4450 12785TIP3 H292979 2.616 4.999 8.254 -1.0051 -0.3471 -0.8600 12786TIP3 OH292980 4.791 10.508 13.884 -0.6383 0.1872 -0.0032 12786TIP3 H192981 4.851 10.514 13.809 -2.5136 0.9581 -1.5236 12786TIP3 H292982 4.784 10.598 13.916 0.6809 -0.2260 1.6296 12787TIP3 OH292983 8.961 8.523 12.502 -0.4215 -0.1247 0.0626 12787TIP3 H192984 8.900 8.452 12.519 -0.2223 -0.8928 -2.0967 12787TIP3 H292985 9.036 8.480 12.461 0.9881 0.9847 1.3738 12788TIP3 OH292986 10.710 4.079 10.504 0.6033 0.5013 0.3875 12788TIP3 H192987 10.618 4.054 10.493 0.7490 0.1926 -0.2000 12788TIP3 H292988 10.707 4.165 10.548 0.0743 -0.1074 1.5869 12789TIP3 OH292989 3.064 4.069 12.066 -0.1719 0.1116 0.1595 12789TIP3 H192990 3.008 4.091 12.140 0.9237 1.5915 0.5843 12789TIP3 H292991 3.112 4.149 12.046 0.2998 -0.5348 -1.5158 12790TIP3 OH292992 9.050 5.577 8.636 -0.1425 0.3302 0.0402 12790TIP3 H192993 9.139 5.577 8.601 -0.5760 2.8787 -1.2638 12790TIP3 H292994 9.045 5.655 8.691 -0.2235 -2.3104 4.2267 12791TIP3 OH292995 5.741 3.682 7.457 -0.2066 -0.2569 0.5880 12791TIP3 H192996 5.786 3.660 7.538 -1.1135 -3.8934 0.2988 12791TIP3 H292997 5.651 3.651 7.470 -1.1292 1.6079 -0.8684 12792TIP3 OH292998 7.277 7.869 8.457 0.3592 0.3216 -0.4476 12792TIP3 H192999 7.218 7.930 8.413 1.0497 1.1358 -0.2578 12792TIP3 H293000 7.269 7.788 8.407 1.2691 1.2714 -2.2125 12793TIP3 OH293001 2.011 9.649 9.607 -0.1203 0.2078 -0.1175 12793TIP3 H193002 2.020 9.568 9.657 0.4754 -0.0675 -0.6459 12793TIP3 H293003 2.051 9.628 9.522 1.2827 1.4547 0.1926 12794TIP3 OH293004 3.883 8.854 12.360 0.1467 0.2092 0.1939 12794TIP3 H193005 3.833 8.926 12.399 0.2942 1.0726 -1.1539 12794TIP3 H293006 3.871 8.781 12.421 -3.6713 0.0159 -0.5200 12795TIP3 OH293007 4.950 3.997 9.367 -0.1713 0.0621 0.0723 12795TIP3 H193008 4.896 3.927 9.330 0.6617 -1.7744 2.1318 12795TIP3 H293009 5.024 4.005 9.307 -1.2298 0.6229 -1.2323 12796TIP3 OH293010 3.896 7.312 10.096 -0.3058 -0.2343 -0.1808 12796TIP3 H193011 3.804 7.312 10.123 0.0908 0.8807 1.3048 12796TIP3 H293012 3.938 7.247 10.152 -0.1149 -0.4802 -0.6042 12797TIP3 OH293013 0.201 7.423 7.330 -0.9358 0.3683 -0.0059 12797TIP3 H193014 0.176 7.350 7.273 -0.3088 0.3539 -0.2664 12797TIP3 H293015 0.213 7.383 7.416 2.5438 -0.5110 -0.7234 12798TIP3 OH293016 5.984 3.940 9.287 -0.4833 -0.4791 0.4479 12798TIP3 H193017 5.984 3.854 9.247 -2.6152 -0.2364 -0.2197 12798TIP3 H293018 6.034 3.930 9.368 1.7035 -1.6079 -0.9492 12799TIP3 OH293019 4.023 1.651 8.962 -0.0368 -0.4730 0.4678 12799TIP3 H193020 3.960 1.712 9.002 -1.1504 0.8953 -2.9659 12799TIP3 H293021 3.972 1.572 8.945 -0.6811 0.2630 -1.3599 12800TIP3 OH293022 5.967 0.393 14.139 -0.4732 0.1306 0.2866 12800TIP3 H193023 6.022 0.469 14.123 0.7929 -0.7955 0.0319 12800TIP3 H293024 6.029 0.322 14.158 -1.6433 -0.5224 1.9800 12801TIP3 OH293025 7.443 4.658 13.484 0.3587 -0.0987 -0.2122 12801TIP3 H193026 7.380 4.604 13.531 -0.1938 0.7004 -0.0129 12801TIP3 H293027 7.528 4.620 13.506 -0.0388 -1.1450 -0.4215 12802TIP3 OH293028 0.738 7.008 11.504 -0.8374 0.7086 -0.0259 12802TIP3 H193029 0.827 6.987 11.476 -1.0391 1.1202 -1.0343 12802TIP3 H293030 0.743 7.097 11.537 -0.7651 0.5290 0.4458 12803TIP3 OH293031 3.585 6.147 9.407 0.4549 -0.1507 -0.2297 12803TIP3 H193032 3.609 6.084 9.476 -1.4442 -0.0502 0.5720 12803TIP3 H293033 3.656 6.211 9.408 1.8548 -1.6383 -0.2806 12804TIP3 OH293034 0.215 2.806 12.725 -0.3941 -0.3365 -0.0972 12804TIP3 H193035 0.246 2.826 12.813 0.4299 0.9788 -0.6584 12804TIP3 H293036 0.126 2.773 12.737 -0.1486 -0.5469 1.2438 12805TIP3 OH293037 5.919 10.864 9.869 0.7711 0.2799 0.4269 12805TIP3 H193038 5.826 10.879 9.858 0.9230 -0.2739 -2.3948 12805TIP3 H293039 5.956 10.950 9.889 -0.2038 0.6842 0.5026 12806TIP3 OH293040 7.953 7.173 8.835 0.2650 0.0493 -0.3861 12806TIP3 H193041 8.026 7.190 8.894 -0.0719 -1.9255 0.6791 12806TIP3 H293042 7.878 7.162 8.892 0.1350 -3.0173 -0.9878 12807TIP3 OH293043 0.643 2.772 7.523 -0.1076 -0.0914 -0.4239 12807TIP3 H193044 0.569 2.776 7.461 0.2404 -0.0535 -0.8411 12807TIP3 H293045 0.720 2.759 7.467 0.3522 1.1060 -0.0895 12808TIP3 OH293046 8.383 6.237 10.842 -0.3701 -0.0087 0.4986 12808TIP3 H193047 8.414 6.149 10.819 1.6219 0.9712 -0.7921 12808TIP3 H293048 8.294 6.240 10.808 -0.2312 -1.2888 -0.0455 12809TIP3 OH293049 0.774 6.562 10.747 -0.2205 -0.4682 -0.5621 12809TIP3 H193050 0.746 6.648 10.777 -1.0971 -0.2806 -1.8241 12809TIP3 H293051 0.754 6.503 10.819 1.7803 0.5697 0.9406 12810TIP3 OH293052 5.009 2.151 13.551 -0.1825 -0.4760 0.2651 12810TIP3 H193053 5.022 2.209 13.475 -1.9097 -1.0399 -0.5253 12810TIP3 H293054 4.916 2.129 13.548 -0.1678 -0.9960 2.2353 12811TIP3 OH293055 10.694 4.191 11.112 0.2248 0.5430 0.0075 12811TIP3 H193056 10.785 4.209 11.134 0.8598 -1.4642 -0.7522 12811TIP3 H293057 10.698 4.114 11.055 -2.0284 -0.2338 0.7937 12812TIP3 OH293058 7.482 10.732 12.125 -0.1304 0.0544 -0.2240 12812TIP3 H193059 7.471 10.750 12.032 0.1630 -1.0492 -0.4822 12812TIP3 H293060 7.559 10.675 12.130 1.8558 2.6183 0.9813 12813TIP3 OH293061 0.670 4.789 12.439 -0.5298 0.3064 0.6414 12813TIP3 H193062 0.621 4.775 12.521 -1.8362 -0.2976 -0.1999 12813TIP3 H293063 0.761 4.792 12.466 -0.7997 -1.4022 1.9799 12814TIP3 OH293064 6.083 7.569 11.588 0.3803 0.3137 -0.2754 12814TIP3 H193065 6.047 7.499 11.533 2.7818 -1.3469 0.1023 12814TIP3 H293066 6.019 7.640 11.582 -1.4944 -1.3886 -1.7950 12815TIP3 OH293067 4.841 3.425 9.932 -0.2562 0.4781 -0.1344 12815TIP3 H193068 4.898 3.500 9.918 -0.7475 0.7428 -0.7324 12815TIP3 H293069 4.872 3.359 9.870 1.3966 -0.5437 1.6558 12816TIP3 OH293070 11.331 11.330 8.668 0.0861 0.3504 -0.4165 12816TIP3 H193071 11.254 11.385 8.684 -2.1221 -2.4261 -0.6862 12816TIP3 H293072 11.326 11.308 8.574 2.0273 1.1718 -0.7611 12817TIP3 OH293073 4.366 3.655 15.097 0.2007 -0.0819 -0.3074 12817TIP3 H193074 4.311 3.591 15.052 -1.2986 0.5152 0.6009 12817TIP3 H293075 4.437 3.673 15.036 -0.4761 -1.0589 -1.4201 12818TIP3 OH293076 4.622 3.858 14.287 0.3277 0.0152 1.0379 12818TIP3 H193077 4.702 3.876 14.335 1.9642 -1.1947 -1.0780 12818TIP3 H293078 4.647 3.793 14.222 -1.9770 0.8477 -0.8173 12819TIP3 OH293079 2.230 2.884 8.327 0.1288 -0.3469 -0.2719 12819TIP3 H193080 2.256 2.975 8.340 -0.1779 -0.2246 -0.4989 12819TIP3 H293081 2.288 2.852 8.259 -0.7149 0.1150 -1.2434 12820TIP3 OH293082 4.529 3.543 11.784 0.1634 -0.0042 -0.3173 12820TIP3 H193083 4.522 3.502 11.870 0.9747 0.3918 -0.0595 12820TIP3 H293084 4.621 3.566 11.775 -0.1769 1.2818 -0.6807 12821TIP3 OH293085 6.323 10.855 11.955 0.1261 0.1970 -0.3392 12821TIP3 H193086 6.247 10.879 12.008 -0.0503 1.5762 -1.1765 12821TIP3 H293087 6.287 10.837 11.869 0.8294 1.7543 -0.9832 12822TIP3 OH293088 1.716 6.281 8.491 0.4016 -0.3481 0.1949 12822TIP3 H193089 1.757 6.329 8.563 -0.2139 2.0173 -0.9200 12822TIP3 H293090 1.789 6.249 8.439 0.8624 -2.2466 1.8713 12823TIP3 OH293091 5.469 4.291 13.639 -0.1866 -0.1015 0.2210 12823TIP3 H193092 5.395 4.339 13.602 0.2733 1.5501 1.2820 12823TIP3 H293093 5.515 4.255 13.564 -1.2060 0.1675 -0.5463 12824TIP3 OH293094 1.789 2.075 14.000 -1.0156 -0.4668 0.3254 12824TIP3 H193095 1.851 2.138 14.036 -3.2650 1.9636 0.1639 12824TIP3 H293096 1.842 2.024 13.937 1.1157 0.4851 1.2431 12825TIP3 OH293097 9.301 5.045 10.570 0.3559 -0.0745 -0.3988 12825TIP3 H193098 9.389 5.029 10.536 0.6718 1.3841 -0.3608 12825TIP3 H293099 9.265 5.110 10.509 0.6326 2.0007 1.5459 12826TIP3 OH293100 8.690 5.557 10.163 0.3337 0.4483 0.2711 12826TIP3 H193101 8.677 5.630 10.104 0.9343 -0.8007 -1.5009 12826TIP3 H293102 8.785 5.556 10.180 0.1954 0.6653 1.0894 12827TIP3 OH293103 3.972 2.190 2.093 -0.0925 0.3577 -0.3965 12827TIP3 H193104 3.910 2.120 2.069 -0.9465 -0.4826 3.5601 12827TIP3 H293105 4.058 2.148 2.087 -0.2895 0.0602 -1.3440 12828TIP3 OH293106 3.246 2.663 10.939 0.5739 -0.5484 0.0810 12828TIP3 H193107 3.330 2.674 10.984 0.7999 -1.9750 0.0551 12828TIP3 H293108 3.209 2.583 10.976 0.2671 -1.1607 -1.4563 12829TIP3 OH293109 9.786 1.721 12.320 -0.2604 0.1598 -0.0429 12829TIP3 H193110 9.728 1.651 12.290 -1.7776 1.0845 0.6204 12829TIP3 H293111 9.775 1.791 12.255 -1.1445 0.9557 0.9340 12830TIP3 OH293112 1.800 3.516 9.860 -0.0052 0.1974 -1.0266 12830TIP3 H193113 1.839 3.548 9.779 0.7627 -2.3396 -1.7600 12830TIP3 H293114 1.726 3.462 9.832 -2.4111 2.5682 0.2346 12831TIP3 OH293115 10.543 5.694 10.719 -0.6939 0.6308 -0.4221 12831TIP3 H193116 10.637 5.716 10.720 -0.6534 0.6450 -2.3535 12831TIP3 H293117 10.499 5.777 10.741 -0.3119 1.1463 -1.5353 12832TIP3 OH293118 3.816 7.845 14.768 -0.1162 -0.3652 -0.8695 12832TIP3 H193119 3.839 7.784 14.698 0.2375 0.3722 -1.4182 12832TIP3 H293120 3.725 7.867 14.751 -0.4128 -1.1628 -0.3380 12833TIP3 OH293121 1.152 7.982 2.141 0.0694 0.5569 0.6571 12833TIP3 H193122 1.151 7.956 2.233 -2.2440 -0.1769 0.4877 12833TIP3 H293123 1.223 7.930 2.102 -0.9549 -1.5653 1.4300 12834TIP3 OH293124 10.358 8.112 12.108 0.2425 0.0447 0.1433 12834TIP3 H193125 10.316 8.037 12.148 0.8194 -0.4302 -0.1289 12834TIP3 H293126 10.373 8.086 12.017 1.1059 0.2070 0.2299 12835TIP3 OH293127 2.338 9.435 9.326 -0.2979 -0.1492 -0.4289 12835TIP3 H193128 2.415 9.381 9.344 0.3887 0.5233 -1.2766 12835TIP3 H293129 2.335 9.442 9.231 -0.8018 0.7023 -0.3582 12836TIP3 OH293130 6.206 1.147 11.600 0.0794 0.1152 0.6474 12836TIP3 H193131 6.178 1.217 11.540 -1.1311 -0.5983 0.3452 12836TIP3 H293132 6.149 1.073 11.579 0.0965 -0.3755 2.2190 12837TIP3 OH293133 6.073 8.442 10.108 0.1501 -0.0279 -0.0290 12837TIP3 H193134 6.091 8.351 10.133 -0.7629 -0.6645 -1.4766 12837TIP3 H293135 6.115 8.452 10.022 -1.5691 0.1741 -0.9022 12838TIP3 OH293136 1.677 1.975 11.292 0.3077 -0.0987 0.2265 12838TIP3 H193137 1.631 1.897 11.323 -0.1278 -0.7642 -1.9677 12838TIP3 H293138 1.658 2.041 11.359 -1.0462 -1.2925 1.0884 12839TIP3 OH293139 6.117 3.987 8.629 0.0312 1.0563 -0.7541 12839TIP3 H193140 6.143 4.078 8.613 -0.3795 1.0431 -1.5112 12839TIP3 H293141 6.035 3.976 8.582 0.3476 0.1377 -1.1141 12840TIP3 OH293142 6.344 5.467 11.754 -0.0238 0.4892 -0.3081 12840TIP3 H193143 6.288 5.543 11.762 0.8586 0.9358 2.7709 12840TIP3 H293144 6.394 5.482 11.673 -0.7317 2.5649 -0.4066 12841TIP3 OH293145 8.719 5.039 12.295 0.2019 0.0584 -0.5383 12841TIP3 H193146 8.634 5.081 12.309 0.3477 0.1063 0.2203 12841TIP3 H293147 8.775 5.110 12.263 0.7512 0.7600 1.7954 12842TIP3 OH293148 2.614 5.075 11.488 0.0429 -0.2509 0.2426 12842TIP3 H193149 2.674 5.004 11.466 1.0350 1.0534 -1.5606 12842TIP3 H293150 2.555 5.080 11.413 -0.9421 -0.1029 1.0184 12843TIP3 OH293151 0.965 11.243 22.444 -0.1512 -0.2878 0.1946 12843TIP3 H193152 0.972 11.336 22.463 -1.6234 -0.3052 0.9897 12843TIP3 H293153 0.885 11.215 22.489 0.4227 -2.0046 0.2346 12844TIP3 OH293154 3.964 6.119 10.667 0.2229 -0.1605 0.7464 12844TIP3 H193155 3.893 6.130 10.729 0.5391 0.7470 0.9632 12844TIP3 H293156 4.043 6.114 10.722 0.4842 0.4722 0.4373 12845TIP3 OH293157 7.310 0.322 11.936 0.2114 0.0356 0.2589 12845TIP3 H193158 7.242 0.267 11.896 0.3471 0.6195 -0.8272 12845TIP3 H293159 7.262 0.379 11.996 -0.1752 -0.0399 0.0312 12846TIP3 OH293160 7.235 2.338 14.731 0.1208 0.7868 -0.2984 12846TIP3 H193161 7.230 2.243 14.743 -0.9303 0.8142 -0.4836 12846TIP3 H293162 7.325 2.360 14.755 0.2444 -0.1937 0.1747 12847TIP3 OH293163 6.354 2.694 9.021 -0.3858 0.3673 0.0603 12847TIP3 H193164 6.295 2.650 8.959 -1.7711 -1.1802 2.3107 12847TIP3 H293165 6.295 2.728 9.089 1.2073 -0.0234 1.6993 12848TIP3 OH293166 4.915 2.731 14.315 0.3669 -0.0831 0.0731 12848TIP3 H193167 4.942 2.657 14.370 -1.3193 -1.3456 -0.7080 12848TIP3 H293168 4.916 2.695 14.226 -1.8837 0.3464 -0.1814 12849TIP3 OH293169 1.726 2.512 9.511 -0.0635 -0.0155 -0.3439 12849TIP3 H193170 1.654 2.512 9.448 -1.3807 -1.8695 1.0357 12849TIP3 H293171 1.752 2.420 9.518 0.1861 0.1479 1.6021 12850TIP3 OH293172 5.708 1.378 8.601 0.4607 -0.5986 0.2074 12850TIP3 H193173 5.646 1.309 8.624 -0.1885 -0.2885 -0.5476 12850TIP3 H293174 5.744 1.350 8.516 0.6051 -0.2829 0.1633 12851TIP3 OH293175 0.298 9.564 9.711 0.1874 0.3828 -0.2648 12851TIP3 H193176 0.215 9.548 9.756 -0.1675 1.2436 -0.5844 12851TIP3 H293177 0.340 9.479 9.707 -0.1121 0.1487 1.0306 12852TIP3 OH293178 10.349 6.062 11.649 0.2294 0.1891 -0.1161 12852TIP3 H193179 10.427 6.105 11.616 -0.7536 0.7063 -1.9131 12852TIP3 H293180 10.309 6.126 11.708 1.2029 -0.1415 0.9436 12853TIP3 OH293181 0.896 8.372 11.921 -0.0852 -0.7833 0.3583 12853TIP3 H193182 0.960 8.313 11.881 0.2050 -0.6789 0.6654 12853TIP3 H293183 0.921 8.459 11.889 -2.3857 -1.0794 -2.6642 12854TIP3 OH293184 11.462 1.195 14.048 0.2815 -0.6988 -0.0262 12854TIP3 H193185 11.472 1.120 13.990 -1.3108 -1.3683 0.4850 12854TIP3 H293186 11.387 1.243 14.013 0.7893 0.2253 0.1133 12855TIP3 OH293187 5.881 2.244 13.864 0.0160 -0.2845 -0.0347 12855TIP3 H193188 5.939 2.202 13.927 0.6261 0.0820 -0.3468 12855TIP3 H293189 5.890 2.192 13.784 1.1699 0.7142 -0.5828 12856TIP3 OH293190 6.416 8.859 8.556 0.1117 0.3820 -0.6510 12856TIP3 H193191 6.340 8.818 8.513 0.3821 0.0652 -0.8314 12856TIP3 H293192 6.483 8.791 8.555 0.0144 0.2297 0.6006 12857TIP3 OH293193 10.719 8.292 13.306 -0.4376 -0.2708 0.0382 12857TIP3 H193194 10.703 8.208 13.261 -1.5676 -1.2043 2.0433 12857TIP3 H293195 10.635 8.338 13.299 -0.3226 -0.0185 0.3445 12858TIP3 OH293196 6.293 7.834 10.394 -0.1925 0.1894 0.3159 12858TIP3 H193197 6.373 7.786 10.373 1.0527 2.8036 -1.4267 12858TIP3 H293198 6.227 7.766 10.406 2.0122 -2.0244 0.6969 12859TIP3 OH293199 11.187 1.824 9.644 -0.1878 -0.4037 0.0781 12859TIP3 H193200 11.126 1.756 9.615 0.6470 -1.5824 0.9769 12859TIP3 H293201 11.206 1.801 9.735 1.0139 0.3643 0.0305 12860TIP3 OH293202 1.983 3.434 12.922 0.1963 -0.7873 -0.2140 12860TIP3 H193203 2.016 3.359 12.874 0.2969 -0.6101 -0.4257 12860TIP3 H293204 1.956 3.496 12.853 0.3418 -0.5313 -0.0429 12861TIP3 OH293205 0.535 2.523 8.877 -0.3136 0.0563 0.5183 12861TIP3 H193206 0.622 2.545 8.911 -0.7322 0.5350 1.2864 12861TIP3 H293207 0.516 2.436 8.913 0.4845 -0.7400 -0.8949 12862TIP3 OH293208 3.540 5.591 10.900 0.3610 -0.2201 0.5544 12862TIP3 H193209 3.531 5.596 10.995 -1.0304 1.5212 0.3796 12862TIP3 H293210 3.451 5.573 10.869 1.0873 -2.7083 -0.3896 12863TIP3 OH293211 0.150 1.969 13.124 -0.4620 -0.4615 0.0833 12863TIP3 H193212 0.069 2.011 13.153 -0.3951 1.2486 -1.9013 12863TIP3 H293213 0.121 1.893 13.073 -0.7238 -0.8077 0.7345 12864TIP3 OH293214 5.673 10.506 8.003 0.2476 0.4626 -0.3523 12864TIP3 H193215 5.631 10.472 8.082 -2.0273 -0.4079 -1.8438 12864TIP3 H293216 5.670 10.601 8.014 -2.2588 0.4476 -0.4040 12865TIP3 OH293217 7.163 5.164 12.836 0.2660 -0.1842 0.7282 12865TIP3 H193218 7.226 5.095 12.853 0.6718 0.4260 1.7926 12865TIP3 H293219 7.213 5.233 12.792 0.1677 -0.0269 0.8578 12866TIP3 OH293220 10.086 3.833 9.400 0.2165 0.1460 0.1055 12866TIP3 H193221 10.142 3.825 9.476 -2.5368 0.9155 2.3903 12866TIP3 H293222 10.029 3.908 9.420 -0.8711 0.1622 -2.5725 12867TIP3 OH293223 5.224 4.323 13.458 -0.7038 -0.0076 0.4596 12867TIP3 H193224 5.230 4.230 13.480 2.1585 -0.1178 -0.4754 12867TIP3 H293225 5.201 4.365 13.541 1.9992 -1.1909 1.9501 12868TIP3 OH293226 11.015 1.416 12.727 -0.0323 0.0432 0.0221 12868TIP3 H193227 10.984 1.332 12.761 0.5483 -0.3355 -0.3605 12868TIP3 H293228 11.091 1.393 12.673 -0.4948 0.7058 -0.9326 12869TIP3 OH293229 2.628 1.159 10.366 -0.1363 0.4075 -0.4474 12869TIP3 H193230 2.713 1.197 10.386 0.1484 -0.7835 0.7642 12869TIP3 H293231 2.565 1.224 10.397 0.3366 0.5215 0.2934 12870TIP3 OH293232 5.457 4.796 13.282 0.7981 -0.0023 0.5663 12870TIP3 H193233 5.415 4.775 13.199 -0.0363 -0.2262 1.0299 12870TIP3 H293234 5.535 4.846 13.258 0.0031 0.8562 -0.2962 12871TIP3 OH293235 4.002 8.965 12.902 -0.4476 0.0848 -0.1965 12871TIP3 H193236 3.941 8.956 12.975 0.4011 -3.9481 0.2481 12871TIP3 H293237 3.967 8.907 12.835 0.6214 1.1060 -1.7101 12872TIP3 OH293238 4.826 4.088 10.575 -0.0499 0.1224 0.0738 12872TIP3 H193239 4.912 4.045 10.569 -0.2198 -0.2651 0.3443 12872TIP3 H293240 4.773 4.027 10.626 -1.1767 -0.7184 -2.0023 12873TIP3 OH293241 9.951 0.762 13.813 0.3012 0.2602 -0.1198 12873TIP3 H193242 9.996 0.790 13.893 0.7016 -0.3768 -0.1183 12873TIP3 H293243 9.865 0.734 13.843 0.3987 0.1608 0.0683 12874TIP3 OH293244 0.075 2.322 8.969 0.0542 0.1752 -0.1367 12874TIP3 H193245 -0.005 2.304 9.018 -1.2995 -1.6453 -2.7855 12874TIP3 H293246 0.127 2.241 8.977 0.8189 0.6745 0.0706 12875TIP3 OH293247 10.556 2.701 13.298 -0.1872 -0.4109 -0.0118 12875TIP3 H193248 10.484 2.738 13.348 -0.3672 1.1492 -1.3588 12875TIP3 H293249 10.635 2.730 13.344 -0.3241 1.7448 -1.0309 12876TIP3 OH293250 6.678 1.676 14.432 -1.0971 0.2637 0.0782 12876TIP3 H193251 6.675 1.617 14.507 0.3208 1.5139 1.2101 12876TIP3 H293252 6.765 1.717 14.438 -1.5595 1.5521 -1.3381 12877TIP3 OH293253 7.016 1.784 8.883 0.6797 0.1975 -0.1709 12877TIP3 H193254 7.035 1.801 8.975 -2.5812 2.2172 0.2778 12877TIP3 H293255 6.978 1.696 8.882 -0.3808 0.6262 0.6603 12878TIP3 OH293256 7.066 10.519 8.586 0.3309 -0.7646 -0.6613 12878TIP3 H193257 7.093 10.576 8.515 0.1255 0.8015 0.4532 12878TIP3 H293258 7.108 10.557 8.664 -0.7729 -1.4348 0.2865 12879TIP3 OH293259 11.301 6.492 8.735 0.1359 0.0433 0.3524 12879TIP3 H193260 11.259 6.501 8.649 -0.0379 0.0308 0.4352 12879TIP3 H293261 11.270 6.407 8.767 -0.8736 0.6456 1.0162 12880TIP3 OH293262 11.485 4.748 10.464 0.0913 0.1141 -0.4815 12880TIP3 H193263 11.530 4.730 10.382 -1.1606 3.9404 -2.2444 12880TIP3 H293264 11.477 4.843 10.467 0.5655 0.2516 4.4301 12881TIP3 OH293265 10.297 8.266 7.914 -0.5409 0.0122 0.5993 12881TIP3 H193266 10.350 8.345 7.911 0.1910 -0.4947 -0.3314 12881TIP3 H293267 10.339 8.206 7.853 -2.0359 -0.5083 0.0260 12882TIP3 OH293268 5.284 2.149 10.579 0.3518 -0.3804 0.3093 12882TIP3 H193269 5.288 2.054 10.570 -0.3925 -0.3555 -0.3057 12882TIP3 H293270 5.273 2.182 10.490 0.0016 0.2485 0.5759 12883TIP3 OH293271 4.242 9.448 11.653 -0.1957 -0.5463 -0.1952 12883TIP3 H193272 4.300 9.378 11.682 0.9294 0.3579 -0.1789 12883TIP3 H293273 4.178 9.405 11.597 0.2116 -1.6437 0.1553 12884TIP3 OH293274 1.500 6.016 11.101 -0.5664 -0.4445 0.1083 12884TIP3 H193275 1.573 6.059 11.057 -1.2431 0.2659 -0.3386 12884TIP3 H293276 1.542 5.953 11.160 0.3807 -1.0640 -1.1727 12885TIP3 OH293277 1.938 11.329 9.186 -0.4047 -0.1677 -0.1708 12885TIP3 H193278 1.914 11.245 9.225 -2.6380 1.3692 2.1487 12885TIP3 H293279 1.999 11.368 9.249 0.8736 -0.1414 -1.3876 12886TIP3 OH293280 5.200 9.963 11.964 -0.2819 0.4231 -0.0080 12886TIP3 H193281 5.286 9.922 11.973 0.1621 1.4575 0.5917 12886TIP3 H293282 5.169 9.974 12.054 -1.0909 -0.0205 -0.2230 12887TIP3 OH293283 4.452 3.460 11.542 -0.1535 0.0687 0.8813 12887TIP3 H193284 4.540 3.443 11.509 -0.3168 1.3601 -0.3230 12887TIP3 H293285 4.465 3.501 11.627 0.3543 -1.1079 1.3872 12888TIP3 OH293286 0.609 3.800 9.697 -0.3260 -0.2984 0.5372 12888TIP3 H193287 0.570 3.838 9.618 1.8516 -0.8997 -0.9304 12888TIP3 H293288 0.702 3.820 9.690 0.3073 -2.4733 1.6790 12889TIP3 OH293289 0.434 9.339 14.081 0.0893 0.4616 0.1270 12889TIP3 H193290 0.467 9.256 14.114 3.3281 1.7807 0.6272 12889TIP3 H293291 0.363 9.363 14.141 1.0931 -0.5684 1.8023 12890TIP3 OH293292 8.438 2.730 14.316 0.4810 -0.3508 -0.3724 12890TIP3 H193293 8.368 2.795 14.320 0.3648 -0.4523 -0.7476 12890TIP3 H293294 8.516 2.780 14.293 0.7215 -0.0958 0.9510 12891TIP3 OH293295 6.872 5.708 9.898 -0.2726 -0.0023 -0.4326 12891TIP3 H193296 6.804 5.774 9.908 -0.4719 -0.4372 1.2755 12891TIP3 H293297 6.852 5.642 9.964 1.6565 -0.2672 -0.0403 12892TIP3 OH293298 1.393 11.531 12.931 -0.0011 0.0097 0.4670 12892TIP3 H193299 1.475 11.578 12.918 -0.1792 -0.1989 -1.8038 12892TIP3 H293300 1.420 11.440 12.946 0.2508 -0.4955 -2.3794 12893TIP3 OH293301 7.245 7.574 14.301 -0.4634 0.7864 0.0687 12893TIP3 H193302 7.250 7.544 14.210 -1.2748 1.4615 -0.2092 12893TIP3 H293303 7.204 7.500 14.348 -0.4578 0.6092 -0.2021 12894TIP3 OH293304 2.168 0.069 11.201 -0.3447 0.4660 0.3794 12894TIP3 H193305 2.128 -0.015 11.221 -0.5791 0.5983 0.4819 12894TIP3 H293306 2.115 0.104 11.129 -0.4900 0.6934 0.5923 12895TIP3 OH293307 10.503 8.634 13.971 0.1201 0.0231 -0.4372 12895TIP3 H193308 10.413 8.604 13.963 0.2448 -0.6480 0.5044 12895TIP3 H293309 10.514 8.696 13.899 -0.7886 -0.6159 -1.1491 12896TIP3 OH293310 5.261 3.317 13.803 -0.1437 0.0981 -0.1424 12896TIP3 H193311 5.310 3.301 13.884 0.1655 -0.3510 -0.4099 12896TIP3 H293312 5.188 3.373 13.829 -1.3171 -1.8081 0.8877 12897TIP3 OH293313 5.217 5.517 11.281 -0.1613 -0.5833 0.1502 12897TIP3 H193314 5.311 5.511 11.299 -0.1017 -0.2219 -0.0246 12897TIP3 H293315 5.175 5.492 11.363 0.0590 -2.1908 -0.1859 12898TIP3 OH293316 5.176 0.715 12.982 -0.2600 0.1157 0.4990 12898TIP3 H193317 5.148 0.678 13.066 0.3119 -1.4297 0.0358 12898TIP3 H293318 5.102 0.698 12.923 -0.5908 1.0490 0.6185 12899TIP3 OH293319 10.110 1.865 12.122 0.0695 -0.3589 0.4736 12899TIP3 H193320 10.168 1.941 12.124 0.0415 -0.2962 -0.6487 12899TIP3 H293321 10.102 1.843 12.029 -1.3846 -0.6081 0.6331 12900TIP3 OH293322 4.752 5.836 10.476 -0.0600 0.2207 0.2422 12900TIP3 H193323 4.742 5.779 10.552 -1.3880 0.4427 0.2598 12900TIP3 H293324 4.762 5.777 10.402 1.2324 0.0018 0.5760 12901TIP3 OH293325 6.240 10.482 8.831 -0.1310 -1.0342 0.0564 12901TIP3 H193326 6.318 10.509 8.781 -0.2613 -1.3099 -0.3031 12901TIP3 H293327 6.208 10.405 8.784 0.1923 -1.7726 1.0166 12902TIP3 OH293328 3.092 9.803 9.402 0.4008 0.4061 0.4887 12902TIP3 H193329 3.142 9.836 9.477 2.9143 0.3532 -1.0584 12902TIP3 H293330 3.131 9.718 9.383 1.5214 1.4675 -2.3558 12903TIP3 OH293331 10.794 6.785 8.041 0.2476 -0.4880 0.3312 12903TIP3 H193332 10.886 6.762 8.034 0.1762 -0.4004 -1.2045 12903TIP3 H293333 10.755 6.712 8.090 1.1471 -0.4271 1.1630 12904TIP3 OH293334 9.208 6.714 12.603 -0.7863 -0.6474 -0.1219 12904TIP3 H193335 9.165 6.745 12.683 1.4514 0.0201 0.9231 12904TIP3 H293336 9.206 6.619 12.609 0.6126 -0.6252 1.5348 12905TIP3 OH293337 4.103 5.780 11.788 0.0477 0.6495 -0.7956 12905TIP3 H193338 4.179 5.745 11.834 -0.0172 2.8733 1.1606 12905TIP3 H293339 4.138 5.856 11.740 -0.4981 0.1901 -1.9612 12906TIP3 OH293340 10.561 1.831 8.805 0.6159 -0.1620 -0.3900 12906TIP3 H193341 10.470 1.805 8.793 0.2673 1.6586 -2.3752 12906TIP3 H293342 10.562 1.878 8.889 -0.4009 0.2306 -0.5885 12907TIP3 OH293343 6.163 6.603 12.366 -0.1647 0.3313 -0.8427 12907TIP3 H193344 6.134 6.614 12.456 -0.0677 1.6988 -0.9472 12907TIP3 H293345 6.238 6.663 12.358 -1.1834 1.4941 -2.2573 12908TIP3 OH293346 11.124 2.010 7.913 -0.8316 0.3609 -0.1681 12908TIP3 H193347 11.115 1.937 7.974 -0.9167 -0.7644 -1.4791 12908TIP3 H293348 11.116 2.088 7.968 -0.8972 -0.6000 1.2484 12909TIP3 OH293349 6.629 2.750 10.375 0.1490 -0.6798 -0.6039 12909TIP3 H193350 6.592 2.676 10.326 -1.0420 -2.2344 2.4022 12909TIP3 H293351 6.554 2.789 10.420 1.0611 1.1950 -0.6319 12910TIP3 OH293352 2.945 8.702 13.542 0.6053 -0.3359 0.1718 12910TIP3 H193353 2.903 8.787 13.555 -0.2742 -0.3896 -1.8967 12910TIP3 H293354 3.020 8.721 13.484 0.7666 -0.8768 0.1922 12911TIP3 OH293355 5.596 7.151 9.598 -0.4395 0.0370 1.0588 12911TIP3 H193356 5.641 7.103 9.529 3.0586 3.4839 0.5618 12911TIP3 H293357 5.652 7.141 9.675 -1.8820 -0.0880 2.1319 12912TIP3 OH293358 10.042 11.226 11.897 -0.1795 0.3917 0.2069 12912TIP3 H193359 10.053 11.141 11.938 -0.9573 0.0493 -0.2629 12912TIP3 H293360 9.955 11.222 11.857 0.5877 0.6300 -1.6064 12913TIP3 OH293361 0.929 10.833 12.685 0.6967 -0.1297 -0.0997 12913TIP3 H193362 0.981 10.788 12.751 -0.3163 -1.4393 -0.1575 12913TIP3 H293363 0.870 10.889 12.736 1.3605 0.4750 0.0099 12914TIP3 OH293364 9.809 6.371 10.732 0.0707 0.3361 0.6968 12914TIP3 H193365 9.858 6.453 10.731 1.6444 -0.5406 -0.4901 12914TIP3 H293366 9.722 6.394 10.701 0.2955 1.6381 0.9682 12915TIP3 OH293367 4.081 6.953 13.038 0.3109 -0.2727 0.1325 12915TIP3 H193368 3.992 6.918 13.040 0.4662 -0.7408 -0.8760 12915TIP3 H293369 4.069 7.046 13.017 0.0371 -0.2015 0.5748 12916TIP3 OH293370 0.791 6.890 14.118 -0.4073 0.1459 -0.0198 12916TIP3 H193371 0.702 6.920 14.102 -0.9420 -1.7380 -0.9521 12916TIP3 H293372 0.836 6.966 14.155 -2.5018 1.0114 0.9347 12917TIP3 OH293373 7.597 9.871 9.857 -0.7042 -0.0040 -0.4877 12917TIP3 H193374 7.670 9.929 9.831 -0.5349 0.3960 0.7966 12917TIP3 H293375 7.525 9.895 9.798 0.1154 -0.2607 -1.6437 12918TIP3 OH293376 0.862 5.966 10.401 0.1887 0.0274 -0.0154 12918TIP3 H193377 0.838 6.059 10.406 1.5167 0.4288 -0.5382 12918TIP3 H293378 0.804 5.930 10.335 -0.5885 0.3944 0.4520 12919TIP3 OH293379 4.247 0.118 7.738 0.4496 0.2869 0.1824 12919TIP3 H193380 4.230 0.059 7.811 -1.7007 0.6793 0.0696 12919TIP3 H293381 4.201 0.080 7.664 -1.0956 2.0771 0.1333 12920TIP3 OH293382 11.271 7.740 13.014 0.9242 1.0835 0.3939 12920TIP3 H193383 11.312 7.654 13.020 0.6852 0.9295 -0.0955 12920TIP3 H293384 11.177 7.722 13.018 0.8286 1.2044 -0.7630 12921TIP3 OH293385 6.332 8.942 11.202 -0.4616 -0.6062 0.5160 12921TIP3 H193386 6.274 8.875 11.164 -0.2433 -1.3770 1.4971 12921TIP3 H293387 6.420 8.907 11.190 -0.3890 -0.8877 1.7308 12922TIP3 OH293388 3.898 10.381 9.293 0.4569 0.4271 0.4648 12922TIP3 H193389 3.974 10.324 9.286 -0.3300 -0.8377 1.6425 12922TIP3 H293390 3.841 10.337 9.356 -0.3678 2.3275 1.1266 12923TIP3 OH293391 5.113 4.534 14.475 0.3245 -0.4075 0.4476 12923TIP3 H193392 5.046 4.581 14.424 0.9594 -0.6282 -0.6082 12923TIP3 H293393 5.128 4.590 14.551 -0.9812 -0.3047 0.6488 12924TIP3 OH293394 4.523 1.132 9.530 0.3546 -0.2189 0.1094 12924TIP3 H193395 4.612 1.164 9.519 0.5783 -1.3577 -1.8193 12924TIP3 H293396 4.514 1.116 9.624 2.0693 0.1877 0.3653 12925TIP3 OH293397 8.551 8.793 9.112 0.2492 0.7107 -0.1710 12925TIP3 H193398 8.480 8.858 9.110 -0.4660 0.0937 2.1523 12925TIP3 H293399 8.630 8.844 9.094 -0.5686 1.7799 -0.8631 12926TIP3 OH293400 0.381 2.420 8.665 0.0897 0.2065 -0.4349 12926TIP3 H193401 0.443 2.446 8.733 0.7197 -0.5662 -0.7093 12926TIP3 H293402 0.304 2.476 8.681 0.2682 0.1281 0.8359 12927TIP3 OH293403 2.937 5.013 12.055 -0.1551 0.6267 -0.1968 12927TIP3 H193404 3.006 4.955 12.088 -0.6307 -1.1058 -2.0565 12927TIP3 H293405 2.964 5.100 12.082 2.0623 -0.1570 0.2968 12928TIP3 OH293406 4.506 9.682 10.804 0.3948 0.3265 0.2100 12928TIP3 H193407 4.538 9.614 10.745 0.2465 -0.3050 0.8414 12928TIP3 H293408 4.522 9.647 10.892 -2.0714 -0.0478 0.5783 12929TIP3 OH293409 3.886 8.720 8.741 -0.0541 -0.2130 0.2370 12929TIP3 H193410 3.918 8.808 8.762 0.8912 -0.2342 -1.0147 12929TIP3 H293411 3.790 8.729 8.740 0.0382 0.8324 -0.0571 12930TIP3 OH293412 10.624 2.450 7.891 0.5849 -0.2070 -0.3700 12930TIP3 H193413 10.589 2.506 7.961 -1.8912 -0.1814 -1.5027 12930TIP3 H293414 10.640 2.510 7.818 0.8264 -0.5615 -0.6133 12931TIP3 OH293415 7.911 7.012 14.543 -0.4332 0.2011 0.1293 12931TIP3 H193416 7.961 7.011 14.625 -0.2547 3.3873 0.2008 12931TIP3 H293417 7.954 7.081 14.491 -1.2596 -0.9526 -2.1807 12932TIP3 OH293418 8.697 4.821 10.436 -0.4468 0.4190 0.4499 12932TIP3 H193419 8.698 4.898 10.493 0.3352 -1.3383 2.9927 12932TIP3 H293420 8.607 4.790 10.440 -0.7937 1.2260 -0.6788 12933TIP3 OH293421 9.060 4.538 7.752 0.0736 0.0378 -0.6730 12933TIP3 H193422 9.073 4.617 7.700 2.3068 0.1822 -0.0087 12933TIP3 H293423 8.965 4.533 7.766 -0.2401 1.8212 -1.8909 12934TIP3 OH293424 10.387 5.896 10.767 -0.3406 0.0534 0.4565 12934TIP3 H193425 10.299 5.888 10.731 -0.2988 -0.1290 0.3955 12934TIP3 H293426 10.426 5.971 10.721 -0.2998 -0.1554 0.1468 12935TIP3 OH293427 8.935 1.008 9.351 -0.2623 0.4400 -0.0255 12935TIP3 H193428 8.922 0.967 9.436 1.6897 -0.4960 -0.1097 12935TIP3 H293429 8.883 1.088 9.353 -1.2583 -0.2195 1.5437 12936TIP3 OH293430 3.610 1.266 11.172 -0.0078 0.4658 0.8600 12936TIP3 H193431 3.692 1.224 11.194 -0.1439 0.8723 2.2519 12936TIP3 H293432 3.544 1.220 11.225 -0.9859 -1.0140 -1.5115 12937TIP3 OH293433 5.001 4.972 9.587 0.1702 -0.1772 -0.3321 12937TIP3 H193434 4.952 4.962 9.505 -0.9075 0.4527 0.1999 12937TIP3 H293435 5.070 4.907 9.582 0.7208 0.4828 -2.1573 12938TIP3 OH293436 1.614 0.819 12.825 0.4983 0.6225 0.2519 12938TIP3 H193437 1.703 0.786 12.813 -0.6123 -2.3106 -0.8115 12938TIP3 H293438 1.573 0.812 12.738 -1.5628 -0.8066 1.2587 12939TIP3 OH293439 11.068 0.748 12.738 0.0392 -0.8272 0.2909 12939TIP3 H193440 11.110 0.755 12.652 0.1256 3.2353 0.4684 12939TIP3 H293441 11.140 0.762 12.801 -0.6745 0.9248 0.7753 12940TIP3 OH293442 9.239 2.908 8.582 0.3082 0.0756 0.3717 12940TIP3 H193443 9.223 2.966 8.508 1.5564 0.1610 0.1522 12940TIP3 H293444 9.181 2.941 8.651 1.2072 1.8207 0.3600 12941TIP3 OH293445 5.122 5.819 9.618 0.2324 0.0960 0.0138 12941TIP3 H193446 5.080 5.898 9.652 0.2921 0.2243 -0.2047 12941TIP3 H293447 5.083 5.747 9.667 0.3317 0.2797 0.3658 12942TIP3 OH293448 2.194 7.536 13.172 -0.3961 0.1815 -0.1843 12942TIP3 H193449 2.197 7.528 13.268 0.3472 -0.9351 -0.2757 12942TIP3 H293450 2.264 7.597 13.151 -1.0076 0.9674 0.0187 12943TIP3 OH293451 9.983 10.093 7.748 -0.3342 0.3140 0.4308 12943TIP3 H193452 10.025 10.122 7.829 2.2449 1.1059 -1.0672 12943TIP3 H293453 9.890 10.114 7.759 -0.6742 -2.1824 4.2392 12944TIP3 OH293454 0.351 7.750 8.654 -0.4859 0.1152 0.3966 12944TIP3 H193455 0.274 7.709 8.613 -1.0937 0.3914 1.2366 12944TIP3 H293456 0.366 7.829 8.602 -1.6768 0.8285 1.1077 12945TIP3 OH293457 1.564 0.297 12.351 0.7955 -0.1344 -0.2755 12945TIP3 H193458 1.561 0.201 12.350 -0.6214 -0.1278 -1.8774 12945TIP3 H293459 1.604 0.321 12.268 -1.4860 0.6327 -1.2433 12946TIP3 OH293460 10.777 2.878 13.521 -0.0320 -0.1435 -0.6241 12946TIP3 H193461 10.698 2.929 13.538 -0.1792 -0.9550 1.3814 12946TIP3 H293462 10.840 2.942 13.488 -0.7898 0.9612 -0.0070 12947TIP3 OH293463 6.353 2.791 10.749 -0.0100 0.2181 -0.9219 12947TIP3 H193464 6.396 2.795 10.835 0.9613 -0.3866 -1.3718 12947TIP3 H293465 6.402 2.853 10.695 -0.6012 0.5737 -1.0586 12948TIP3 OH293466 9.566 5.895 10.434 -0.5202 -0.0764 0.2598 12948TIP3 H193467 9.616 5.845 10.369 -0.9523 -1.2673 0.8099 12948TIP3 H293468 9.523 5.964 10.384 0.0224 -0.3038 -0.5446 12949TIP3 OH293469 3.369 2.356 12.781 0.1619 0.6236 -0.6634 12949TIP3 H193470 3.427 2.313 12.844 -2.6144 -0.7224 1.1405 12949TIP3 H293471 3.333 2.430 12.829 -0.5630 0.7057 -1.3237 12950TIP3 OH293472 2.280 7.833 11.697 0.2175 -0.2943 0.2136 12950TIP3 H193473 2.250 7.913 11.654 -0.7474 -0.0996 1.2032 12950TIP3 H293474 2.203 7.799 11.741 1.1408 -0.5529 1.6874 12951TIP3 OH293475 10.577 6.089 11.277 0.1162 -0.5309 0.1176 12951TIP3 H193476 10.575 6.011 11.221 -0.2377 -1.5070 1.4279 12951TIP3 H293477 10.512 6.148 11.239 -0.5083 -1.3984 -0.2049 12952TIP3 OH293478 0.938 2.890 11.013 -0.2257 -0.0535 0.1197 12952TIP3 H193479 0.858 2.900 11.066 1.1143 -0.7512 2.4072 12952TIP3 H293480 0.929 2.803 10.973 -2.0845 1.1898 -2.4385 12953TIP3 OH293481 0.831 2.137 12.782 0.2875 -1.2292 0.1253 12953TIP3 H193482 0.831 2.225 12.744 4.5157 -1.0948 -0.0210 12953TIP3 H293483 0.850 2.152 12.875 -0.3965 -1.9630 0.3954 12954TIP3 OH293484 8.007 6.669 14.359 0.2528 0.4708 0.7180 12954TIP3 H193485 8.085 6.629 14.320 0.1880 0.8892 0.1349 12954TIP3 H293486 7.945 6.597 14.368 0.4270 0.2824 0.4328 12955TIP3 OH293487 0.110 5.515 12.214 0.3540 -0.7879 0.0716 12955TIP3 H193488 0.041 5.503 12.279 -0.7827 1.0472 -0.7206 12955TIP3 H293489 0.172 5.574 12.257 0.9993 -1.7056 0.4385 12956TIP3 OH293490 10.640 6.021 14.248 -0.5380 0.1237 0.4291 12956TIP3 H193491 10.575 6.057 14.187 -0.1225 0.4492 0.1682 12956TIP3 H293492 10.695 6.096 14.271 0.0689 -0.2462 0.2255 12957TIP3 OH293493 7.792 11.471 10.667 -0.4613 -0.0878 0.0465 12957TIP3 H193494 7.831 11.506 10.586 -2.7304 1.2050 -0.5778 12957TIP3 H293495 7.787 11.547 10.725 0.5861 -0.8855 1.2237 12958TIP3 OH293496 11.131 2.820 9.903 0.6212 0.0257 0.0662 12958TIP3 H193497 11.208 2.867 9.871 -1.9736 3.9278 -1.1827 12958TIP3 H293498 11.087 2.789 9.824 -0.7063 0.8170 0.4555 12959TIP3 OH293499 7.098 10.065 10.829 0.7576 0.3660 0.2865 12959TIP3 H193500 7.130 10.140 10.879 -0.7529 2.0839 -1.1615 12959TIP3 H293501 7.006 10.058 10.854 -0.2056 1.6174 -2.4598 12960TIP3 OH293502 7.798 4.384 8.741 -0.3025 -0.5134 -0.2854 12960TIP3 H193503 7.884 4.352 8.768 -0.0632 -0.5891 -1.1106 12960TIP3 H293504 7.816 4.470 8.702 -0.6454 -0.3761 -0.1397 12961TIP3 OH293505 6.351 3.524 9.092 -0.1389 0.0778 0.0444 12961TIP3 H193506 6.420 3.484 9.039 -0.9548 -1.4827 0.0925 12961TIP3 H293507 6.334 3.608 9.050 1.5685 0.3632 -0.1389 12962TIP3 OH293508 3.205 7.112 13.008 0.0404 -0.4909 -0.5561 12962TIP3 H193509 3.300 7.115 13.010 0.0149 0.7127 -0.8607 12962TIP3 H293510 3.177 7.201 13.027 -1.0303 -0.8132 -0.5407 12963TIP3 OH293511 3.286 9.421 10.673 0.5308 0.1924 0.4660 12963TIP3 H193512 3.326 9.506 10.655 0.8592 -0.1938 -0.7599 12963TIP3 H293513 3.261 9.425 10.765 0.2004 1.7497 0.3343 12964TIP3 OH293514 3.956 4.563 9.684 0.4150 -0.1455 -0.5458 12964TIP3 H193515 3.991 4.475 9.677 -1.8280 -1.0370 -1.7772 12964TIP3 H293516 4.008 4.605 9.751 -0.0071 -3.2074 1.9114 12965TIP3 OH293517 9.033 9.627 12.332 0.0183 -0.9407 0.1747 12965TIP3 H193518 8.983 9.550 12.306 -0.4999 -0.4042 -0.4467 12965TIP3 H293519 9.078 9.655 12.253 0.2256 -0.6218 0.4021 12966TIP3 OH293520 7.681 8.737 14.604 -0.7250 0.2141 -0.4093 12966TIP3 H193521 7.649 8.723 14.514 -0.3751 2.1433 -0.8917 12966TIP3 H293522 7.658 8.828 14.623 0.4845 0.2765 0.9237 12967TIP3 OH293523 8.219 2.395 8.662 0.0744 -0.1473 -0.1103 12967TIP3 H193524 8.245 2.340 8.588 -1.3508 -0.5633 -0.3337 12967TIP3 H293525 8.230 2.338 8.739 1.0350 0.1073 -0.0500 12968TIP3 OH293526 6.442 2.327 13.892 0.1689 0.3805 -0.5924 12968TIP3 H193527 6.466 2.419 13.885 0.7658 0.2291 -0.5455 12968TIP3 H293528 6.496 2.282 13.827 -0.4802 0.1246 -0.9665 12969TIP3 OH293529 6.648 9.079 14.658 -0.3852 -0.4345 -0.9289 12969TIP3 H193530 6.652 9.154 14.598 0.2396 0.3120 0.0226 12969TIP3 H293531 6.644 9.003 14.600 -2.0657 0.3488 -1.9264 12970TIP3 OH293532 2.972 6.463 10.765 0.6267 0.3038 -0.5488 12970TIP3 H193533 3.011 6.533 10.817 1.2592 -1.9288 2.2402 12970TIP3 H293534 3.024 6.462 10.684 0.6749 2.8746 -0.6384 12971TIP3 OH293535 7.195 7.027 11.224 1.0526 0.7998 -0.5406 12971TIP3 H193536 7.142 6.956 11.260 -0.7484 1.5802 -1.5163 12971TIP3 H293537 7.267 6.983 11.179 0.2360 -0.3888 -0.7346 12972TIP3 OH293538 6.605 6.569 7.474 0.5068 -0.0685 -0.2393 12972TIP3 H193539 6.645 6.629 7.412 1.7337 -0.8363 -0.2238 12972TIP3 H293540 6.591 6.621 7.553 0.5766 0.4557 -0.5703 12973TIP3 OH293541 3.939 9.626 13.885 -0.1800 -0.1688 0.1773 12973TIP3 H193542 4.029 9.658 13.878 -0.3047 0.1623 0.1164 12973TIP3 H293543 3.941 9.565 13.959 0.9256 -2.9013 -1.9265 12974TIP3 OH293544 4.086 5.860 7.271 0.3066 0.3812 0.2896 12974TIP3 H193545 4.095 5.938 7.216 0.7417 -0.4011 -0.7946 12974TIP3 H293546 4.055 5.893 7.355 -0.8491 1.5639 -0.5684 12975TIP3 OH293547 5.310 4.175 9.661 0.2280 -0.4633 -0.6824 12975TIP3 H193548 5.219 4.156 9.637 -0.3670 0.9378 0.3512 12975TIP3 H293549 5.310 4.268 9.684 2.2738 -0.0242 -2.2136 12976TIP3 OH293550 9.827 1.568 10.631 0.2181 -0.1359 -0.2338 12976TIP3 H193551 9.828 1.503 10.701 -1.0814 -0.5995 -0.6170 12976TIP3 H293552 9.853 1.519 10.552 -0.3690 -0.1149 -0.4473 12977TIP3 OH293553 4.121 5.511 8.256 -0.3092 -0.1679 0.5610 12977TIP3 H193554 4.026 5.503 8.265 -0.3988 -0.8399 -0.8373 12977TIP3 H293555 4.153 5.512 8.347 -1.4181 -2.7968 1.0767 12978TIP3 OH293556 1.193 2.297 12.409 -0.7277 0.2816 -0.5433 12978TIP3 H193557 1.269 2.347 12.441 -0.5440 0.1361 -0.7502 12978TIP3 H293558 1.124 2.363 12.399 -1.2251 0.1338 1.4661 12979TIP3 OH293559 8.558 5.401 8.669 0.0367 0.0746 -0.5173 12979TIP3 H193560 8.479 5.408 8.723 1.0330 -2.3176 1.4395 12979TIP3 H293561 8.544 5.324 8.615 2.0560 -2.2876 2.0148 12980TIP3 OH293562 5.772 10.327 10.418 0.2334 -0.3219 0.6442 12980TIP3 H193563 5.743 10.290 10.502 1.4002 1.1732 1.7605 12980TIP3 H293564 5.846 10.272 10.392 -1.3936 -2.0591 -0.4993 12981TIP3 OH293565 3.301 11.368 10.559 -0.4967 0.6124 0.0383 12981TIP3 H193566 3.237 11.398 10.494 -1.4595 2.0252 1.5709 12981TIP3 H293567 3.316 11.444 10.615 1.4256 -0.1488 0.6116 12982TIP3 OH293568 11.475 8.373 13.585 0.8037 0.8077 0.3998 12982TIP3 H193569 11.468 8.396 13.493 1.0196 -0.3166 0.0884 12982TIP3 H293570 11.524 8.290 13.586 -0.5427 -0.0127 1.4107 12983TIP3 OH293571 10.992 1.092 10.346 -0.0542 -0.3514 -0.1672 12983TIP3 H193572 11.030 1.004 10.347 1.4300 0.2264 -1.0811 12983TIP3 H293573 10.904 1.080 10.312 0.4933 -1.3837 -1.3121 12984TIP3 OH293574 10.235 0.233 12.313 -0.3260 0.0727 0.3520 12984TIP3 H193575 10.168 0.165 12.320 -1.8923 1.6662 1.4231 12984TIP3 H293576 10.313 0.194 12.353 -1.1120 -1.1610 0.7330 12985TIP3 OH293577 6.759 11.458 9.424 0.1269 -0.5891 0.1433 12985TIP3 H193578 6.790 11.372 9.395 1.6508 -0.0346 0.0515 12985TIP3 H293579 6.687 11.479 9.365 1.0458 -0.9352 -1.1499 12986TIP3 OH293580 7.516 8.300 12.521 0.4357 -0.3374 -0.0984 12986TIP3 H193581 7.440 8.342 12.481 1.5051 1.7011 -0.1227 12986TIP3 H293582 7.480 8.223 12.564 -1.5864 0.3718 -0.3833 12987TIP3 OH293583 9.540 4.774 12.879 -0.4734 -0.7171 0.3146 12987TIP3 H193584 9.548 4.865 12.909 0.5357 -1.0619 1.1379 12987TIP3 H293585 9.453 4.771 12.839 0.3400 1.1919 -1.8115 12988TIP3 OH293586 2.955 8.831 11.787 0.5656 -0.6074 0.2003 12988TIP3 H193587 2.943 8.911 11.735 3.1497 -0.3064 -0.0532 12988TIP3 H293588 2.979 8.863 11.874 -0.3134 -1.1327 0.6471 12989TIP3 OH293589 2.810 8.650 13.129 -0.5896 0.0396 -0.0725 12989TIP3 H193590 2.821 8.668 13.035 1.0955 -2.3316 -0.4079 12989TIP3 H293591 2.864 8.717 13.172 0.0068 0.0862 -0.8733 12990TIP3 OH293592 4.540 9.950 13.721 0.1853 -0.3187 -0.4537 12990TIP3 H193593 4.595 9.889 13.770 2.0268 0.9002 -0.8865 12990TIP3 H293594 4.549 10.033 13.769 -1.7049 -0.1824 -0.2577 12991TIP3 OH293595 2.273 5.531 8.172 0.1628 0.3228 0.3437 12991TIP3 H193596 2.325 5.452 8.159 -0.4750 -0.1982 0.8639 12991TIP3 H293597 2.188 5.511 8.133 0.1134 0.8865 0.1555 12992TIP3 OH293598 2.241 6.044 11.003 -0.5550 -0.0724 -0.1275 12992TIP3 H193599 2.168 5.983 11.004 -1.2010 0.6518 1.6803 12992TIP3 H293600 2.310 6.000 11.051 -0.4420 -0.0427 -0.2635 12993TIP3 OH293601 1.308 11.462 11.721 -0.8406 0.4838 0.2128 12993TIP3 H193602 1.308 11.542 11.669 0.3259 -0.7581 -1.8340 12993TIP3 H293603 1.400 11.436 11.726 -1.3479 -2.0454 -1.4543 12994TIP3 OH293604 3.650 10.284 14.674 0.1322 -0.1461 -0.3371 12994TIP3 H193605 3.637 10.360 14.618 0.7308 -0.0328 -0.3267 12994TIP3 H293606 3.587 10.296 14.746 1.0613 0.9600 0.3118 12995TIP3 OH293607 8.725 11.319 14.131 0.7009 -0.4593 -0.4221 12995TIP3 H193608 8.770 11.235 14.133 -0.3963 -1.0484 0.1178 12995TIP3 H293609 8.717 11.344 14.223 -0.8385 -0.8032 -0.4332 12996TIP3 OH293610 2.413 6.261 9.771 -0.2422 -0.1422 0.5349 12996TIP3 H193611 2.418 6.355 9.786 2.9031 -0.0187 -0.4732 12996TIP3 H293612 2.436 6.222 9.856 2.2040 0.1678 0.0812 12997TIP3 OH293613 6.952 9.380 9.676 -0.0851 0.1628 0.1308 12997TIP3 H193614 7.019 9.312 9.682 0.8514 1.1098 0.6118 12997TIP3 H293615 6.869 9.331 9.671 0.6831 -1.0436 -1.5098 12998TIP3 OH293616 6.610 8.680 10.069 0.3151 -0.5143 -0.2209 12998TIP3 H193617 6.687 8.684 10.125 -0.3321 -0.2379 0.6734 12998TIP3 H293618 6.585 8.772 10.056 0.2866 -0.5897 -0.7122 12999TIP3 OH293619 2.815 8.899 8.857 0.0206 0.2134 0.0462 12999TIP3 H193620 2.854 8.983 8.884 -0.2220 0.8686 -1.5559 12999TIP3 H293621 2.730 8.922 8.822 -0.4579 -0.8438 0.4693 13000TIP3 OH293622 3.381 0.613 8.267 -0.5966 0.0882 -0.3548 13000TIP3 H193623 3.452 0.548 8.274 0.1961 0.7501 -1.7995 13000TIP3 H293624 3.343 0.598 8.181 -0.2423 1.6733 -0.8152 13001TIP3 OH293625 5.399 7.932 8.115 0.3623 0.2126 0.0008 13001TIP3 H193626 5.391 7.842 8.085 -2.8335 0.7898 -1.3416 13001TIP3 H293627 5.364 7.985 8.043 -1.7786 2.1562 2.2565 13002TIP3 OH293628 2.908 7.050 13.296 -0.0123 -0.1188 -0.1658 13002TIP3 H193629 2.866 6.969 13.266 -0.8105 0.6528 -1.2136 13002TIP3 H293630 2.866 7.119 13.244 1.5779 0.8306 -0.2413 13003TIP3 OH293631 9.867 9.300 8.530 0.2454 -0.1425 0.5642 13003TIP3 H193632 9.946 9.328 8.575 2.2373 -3.7232 -0.3186 13003TIP3 H293633 9.822 9.243 8.593 -0.6089 0.2835 0.3599 13004TIP3 OH293634 8.898 11.030 13.015 -0.2396 -0.3305 0.4111 13004TIP3 H193635 8.978 10.989 13.047 0.4237 0.1562 -0.5888 13004TIP3 H293636 8.901 11.120 13.047 0.1624 0.0035 -0.5394 13005TIP3 OH293637 7.205 9.464 9.159 0.2033 0.3413 -0.0616 13005TIP3 H193638 7.281 9.408 9.142 1.0791 0.6184 2.4421 13005TIP3 H293639 7.132 9.421 9.115 1.4046 -1.1080 -0.7301 13006TIP3 OH293640 3.573 10.185 12.755 -0.4001 0.4129 -0.0094 13006TIP3 H193641 3.614 10.210 12.673 1.9110 1.1880 1.2968 13006TIP3 H293642 3.482 10.166 12.731 0.0581 1.0901 -2.6294 13007TIP3 OH293643 3.041 1.161 11.418 0.0439 -0.1883 -0.0791 13007TIP3 H193644 3.027 1.149 11.325 0.1002 1.6101 -0.3590 13007TIP3 H293645 2.980 1.230 11.443 -1.8610 -2.3677 1.7950 13008TIP3 OH293646 7.219 5.067 12.402 0.2022 -0.6026 0.8203 13008TIP3 H193647 7.299 5.014 12.399 0.5034 -0.1422 0.6427 13008TIP3 H293648 7.246 5.152 12.367 -0.1677 -0.1915 1.5189 13009TIP3 OH293649 5.908 8.885 12.618 0.1120 0.2032 -0.1191 13009TIP3 H193650 5.868 8.897 12.704 1.6770 1.2948 0.4951 13009TIP3 H293651 5.834 8.879 12.558 -0.9957 0.2870 1.1819 13010TIP3 OH293652 7.893 4.940 14.179 0.1601 0.5579 -0.1542 13010TIP3 H193653 7.816 4.911 14.129 1.0874 -2.5605 0.0317 13010TIP3 H293654 7.868 4.928 14.271 0.9652 -0.9263 -0.0999 13011TIP3 OH293655 3.512 9.020 7.831 0.0659 0.2622 -1.0006 13011TIP3 H193656 3.559 9.101 7.848 1.6373 -0.5159 -1.4827 13011TIP3 H293657 3.475 8.996 7.916 0.5566 0.8747 -0.6086 13012TIP3 OH293658 6.007 9.521 9.202 -0.3728 -0.4516 -0.5845 13012TIP3 H193659 6.027 9.586 9.270 -0.5483 0.8871 -1.7596 13012TIP3 H293660 6.092 9.492 9.170 -0.2846 -1.2307 0.2974 13013TIP3 OH293661 9.467 7.230 13.280 0.2241 -0.1764 -0.0240 13013TIP3 H193662 9.408 7.258 13.210 0.4188 -0.9998 -0.5216 13013TIP3 H293663 9.477 7.136 13.268 1.4296 -0.0956 0.2159 13014TIP3 OH293664 9.094 3.113 12.523 0.3750 -0.0562 0.0129 13014TIP3 H193665 9.119 3.040 12.580 -0.7154 1.3252 2.4232 13014TIP3 H293666 9.132 3.190 12.566 -1.8470 1.2299 -0.1868 13015TIP3 OH293667 6.564 10.062 7.455 0.3437 -0.5080 0.7875 13015TIP3 H193668 6.636 10.009 7.421 0.5837 0.7805 -0.8152 13015TIP3 H293669 6.487 10.031 7.408 -0.3281 -2.2365 2.8639 13016TIP3 OH293670 8.259 8.689 12.046 0.1104 -0.2785 0.0629 13016TIP3 H193671 8.185 8.724 11.996 0.8445 0.1248 -0.7620 13016TIP3 H293672 8.218 8.648 12.123 -1.0922 -1.3393 -1.0838 13017TIP3 OH293673 5.896 4.571 8.911 0.3545 -0.1930 -0.1788 13017TIP3 H193674 5.859 4.585 8.824 0.3620 0.8754 -0.0204 13017TIP3 H293675 5.987 4.598 8.904 0.0283 1.1602 0.4739 13018TIP3 OH293676 4.476 3.366 10.232 -0.1222 -0.0723 0.1589 13018TIP3 H193677 4.433 3.412 10.160 0.1502 -0.1118 -0.0300 13018TIP3 H293678 4.529 3.433 10.275 -0.5160 0.0187 0.5071 13019TIP3 OH293679 2.703 9.482 11.342 0.3441 0.1477 -0.3035 13019TIP3 H193680 2.674 9.423 11.412 -0.4793 -0.7520 -1.3810 13019TIP3 H293681 2.671 9.442 11.261 2.4425 0.4607 -1.3438 13020TIP3 OH293682 6.136 3.730 14.841 0.4539 -0.1723 0.5307 13020TIP3 H193683 6.212 3.744 14.897 0.3378 0.0682 0.6291 13020TIP3 H293684 6.112 3.817 14.810 -0.1465 -0.1660 0.9881 13021TIP3 OH293685 8.533 9.546 10.839 -0.1776 0.1327 -0.0184 13021TIP3 H193686 8.540 9.639 10.820 1.1035 0.1816 0.6433 13021TIP3 H293687 8.560 9.503 10.758 1.9592 0.3527 0.5264 13022TIP3 OH293688 10.758 4.192 7.735 -0.5728 -0.2727 0.0303 13022TIP3 H193689 10.794 4.172 7.649 1.4599 -0.6411 0.9051 13022TIP3 H293690 10.673 4.231 7.717 -0.9049 -1.8023 -2.0742 13023TIP3 OH293691 3.754 7.156 12.924 0.1875 0.3298 0.4858 13023TIP3 H193692 3.797 7.235 12.957 0.0619 0.1077 1.1961 13023TIP3 H293693 3.802 7.134 12.844 0.2150 1.1302 0.2681 13024TIP3 OH293694 2.691 2.052 11.837 0.2395 -0.0184 -0.1750 13024TIP3 H193695 2.669 2.138 11.873 0.7512 0.1195 -0.1838 13024TIP3 H293696 2.661 2.056 11.746 0.5886 0.2778 -0.2755 13025TIP3 OH293697 2.820 8.471 14.528 0.4213 -0.4321 0.1598 13025TIP3 H193698 2.781 8.519 14.601 0.8452 0.4081 -0.1446 13025TIP3 H293699 2.900 8.433 14.564 0.9550 0.5016 -0.0065 13026TIP3 OH293700 3.883 10.967 8.704 -0.4042 0.5888 0.3462 13026TIP3 H193701 3.901 10.971 8.798 0.4862 2.2742 0.1356 13026TIP3 H293702 3.897 11.056 8.673 -1.8931 0.3353 -1.1946 13027TIP3 OH293703 10.790 6.758 13.215 -0.3383 -0.7792 0.8906 13027TIP3 H193704 10.752 6.696 13.278 1.0027 -1.9712 0.5797 13027TIP3 H293705 10.839 6.703 13.154 2.0633 0.6502 1.4150 13028TIP3 OH293706 11.089 7.441 11.843 0.2897 0.6780 -0.2008 13028TIP3 H193707 11.170 7.492 11.849 0.7439 0.0183 -0.6464 13028TIP3 H293708 11.028 7.486 11.902 0.6721 1.7508 -0.6023 13029TIP3 OH293709 0.022 5.754 14.217 0.3956 -0.1695 -0.3369 13029TIP3 H193710 -0.030 5.692 14.267 -1.1367 1.7692 0.6531 13029TIP3 H293711 0.107 5.755 14.261 0.7419 -2.1452 -0.9147 13030TIP3 OH293712 1.718 1.302 9.170 0.1236 0.0008 -0.1492 13030TIP3 H193713 1.655 1.290 9.241 0.6389 -0.4631 0.2338 13030TIP3 H293714 1.692 1.385 9.130 -1.2533 -0.5851 -0.5392 13031TIP3 OH293715 11.248 7.413 11.081 -0.7108 0.1757 0.2036 13031TIP3 H193716 11.197 7.337 11.054 -2.0514 0.6201 1.3700 13031TIP3 H293717 11.245 7.411 11.177 1.7718 0.0510 0.3482 13032TIP3 OH293718 2.836 6.688 13.630 -0.5409 0.0846 -0.0012 13032TIP3 H193719 2.816 6.770 13.584 0.2328 -0.2296 -0.9494 13032TIP3 H293720 2.913 6.708 13.682 -1.6143 0.5359 1.4950 13033TIP3 OH293721 7.128 11.124 10.700 0.6420 0.5799 -0.3830 13033TIP3 H193722 7.122 11.034 10.670 -0.5040 0.7093 -0.5910 13033TIP3 H293723 7.047 11.166 10.669 1.4993 1.8837 -0.9617 13034TIP3 OH293724 11.258 0.040 9.554 -0.6307 -0.4444 0.0394 13034TIP3 H193725 11.328 0.038 9.620 -1.2938 0.0511 0.7696 13034TIP3 H293726 11.222 0.128 9.560 -1.0942 -0.5839 -0.5798 13035TIP3 OH293727 3.289 1.662 10.834 -0.3222 0.6358 0.3055 13035TIP3 H193728 3.210 1.648 10.782 -0.4182 -0.1631 0.6383 13035TIP3 H293729 3.348 1.709 10.776 0.5494 -2.4048 -1.5006 13036TIP3 OH293730 8.233 1.688 11.431 0.0535 0.4699 -0.1436 13036TIP3 H193731 8.139 1.708 11.426 0.2741 1.3222 -1.2516 13036TIP3 H293732 8.241 1.630 11.506 -1.4191 0.0987 -0.2381 13037TIP3 OH293733 0.248 0.908 9.770 -0.2094 0.0265 0.2789 13037TIP3 H193734 0.306 0.932 9.843 0.3175 1.0552 -0.4567 13037TIP3 H293735 0.303 0.857 9.711 0.0170 1.1105 -0.4811 13038TIP3 OH293736 8.640 11.615 8.681 -0.2168 0.0231 0.1071 13038TIP3 H193737 8.587 11.573 8.748 -0.2035 0.6767 0.5399 13038TIP3 H293738 8.689 11.543 8.640 -2.0403 -0.7218 -0.8968 13039TIP3 OH293739 6.283 3.518 8.023 -0.1489 -0.1376 -0.0108 13039TIP3 H193740 6.263 3.576 8.097 2.0332 0.4634 0.1829 13039TIP3 H293741 6.353 3.461 8.055 1.9086 1.1139 -1.9749 13040TIP3 OH293742 0.832 2.251 14.361 0.0246 -0.1235 -0.2528 13040TIP3 H193743 0.922 2.281 14.375 0.3492 -0.7642 -0.9375 13040TIP3 H293744 0.824 2.241 14.267 -0.8805 0.2546 -0.2246 13041TIP3 OH293745 4.000 4.769 12.470 -0.0688 0.0205 0.2938 13041TIP3 H193746 3.911 4.749 12.500 0.0729 1.0083 1.4311 13041TIP3 H293747 3.996 4.860 12.442 0.6749 0.2134 0.7791 13042TIP3 OH293748 2.501 3.551 9.108 0.3679 0.4244 0.2628 13042TIP3 H193749 2.590 3.519 9.098 0.4074 0.7408 -0.3754 13042TIP3 H293750 2.492 3.622 9.044 -0.3625 0.3389 0.2569 13043TIP3 OH293751 3.976 3.709 22.310 -0.7660 -0.1651 0.6473 13043TIP3 H193752 3.996 3.690 22.219 -1.0867 0.5658 0.4129 13043TIP3 H293753 4.023 3.790 22.329 -1.0695 -0.0606 0.9901 13044TIP3 OH293754 6.014 9.526 10.757 -0.0600 0.5134 -0.2130 13044TIP3 H193755 6.098 9.502 10.795 -1.1756 -1.5898 1.1655 13044TIP3 H293756 5.961 9.447 10.766 -1.7754 1.3184 -2.3007 13045TIP3 OH293757 5.578 9.908 10.863 -0.0253 -0.2130 -0.2438 13045TIP3 H193758 5.635 9.833 10.844 -0.7900 -0.8557 -0.0661 13045TIP3 H293759 5.635 9.972 10.905 1.1381 0.1927 -2.3325 13046TIP3 OH293760 4.041 11.500 9.610 0.4426 -0.3830 -0.2762 13046TIP3 H193761 4.080 11.581 9.644 -1.0264 -0.0396 0.6605 13046TIP3 H293762 4.099 11.431 9.643 0.3188 0.1155 1.0363 13047TIP3 OH293763 9.200 2.648 12.805 -0.2982 -0.3168 0.3228 13047TIP3 H193764 9.289 2.664 12.837 -0.9149 0.3991 1.7790 13047TIP3 H293765 9.145 2.655 12.883 -1.8156 0.8554 -0.7925 13048TIP3 OH293766 0.049 11.557 8.760 0.9398 -0.4147 -0.0560 13048TIP3 H193767 0.086 11.520 8.840 -1.3151 -0.1908 1.1663 13048TIP3 H293768 -0.045 11.542 8.768 0.4121 1.6182 -1.5955 13049TIP3 OH293769 5.302 5.961 2.695 0.0426 0.7843 -0.1808 13049TIP3 H193770 5.338 5.873 2.687 -0.7370 0.4776 -0.3819 13049TIP3 H293771 5.252 5.974 2.614 0.5036 1.5810 -0.3539 13050TIP3 OH293772 8.448 10.677 8.983 0.0887 0.4512 0.0260 13050TIP3 H193773 8.516 10.645 8.924 0.2616 2.1186 -0.7161 13050TIP3 H293774 8.368 10.675 8.930 0.1463 1.4575 -0.1081 13051TIP3 OH293775 2.192 6.521 12.677 0.0127 -0.1211 0.4595 13051TIP3 H193776 2.263 6.496 12.618 0.6338 1.4812 0.4978 13051TIP3 H293777 2.177 6.614 12.660 -0.2976 0.2039 2.2716 13052TIP3 OH293778 10.290 6.736 14.512 -0.1291 -0.5069 0.2709 13052TIP3 H193779 10.331 6.660 14.554 -0.4281 -0.6596 0.2887 13052TIP3 H293780 10.234 6.774 14.580 -0.5473 -0.7050 0.0410 13053TIP3 OH293781 9.924 1.856 8.062 0.1135 0.4809 0.4282 13053TIP3 H193782 9.984 1.919 8.104 -0.0031 0.9118 -0.0391 13053TIP3 H293783 9.906 1.894 7.976 1.5905 -1.1307 -0.6759 13054TIP3 OH293784 8.085 9.195 11.529 -0.0188 -0.0494 -0.0513 13054TIP3 H193785 8.100 9.253 11.454 -0.4417 -0.6955 -0.6452 13054TIP3 H293786 8.065 9.254 11.601 -1.9565 0.5040 -0.9871 13055TIP3 OH293787 7.601 9.982 12.521 -0.1520 0.1569 -0.0162 13055TIP3 H193788 7.541 9.933 12.464 -0.4323 -1.6023 1.6896 13055TIP3 H293789 7.623 9.921 12.591 1.1497 1.8386 1.1252 13056TIP3 OH293790 9.835 6.593 11.765 0.0877 -0.0820 -0.0132 13056TIP3 H193791 9.872 6.624 11.682 0.6578 -2.0475 -0.5557 13056TIP3 H293792 9.752 6.552 11.739 0.3422 -0.8476 0.3389 13057TIP3 OH293793 9.537 11.513 10.003 0.4604 -0.0582 0.3068 13057TIP3 H193794 9.503 11.456 10.072 1.5619 -0.9568 0.1495 13057TIP3 H293795 9.472 11.582 9.994 -1.2362 -1.6019 0.1029 13058TIP3 OH293796 3.520 1.737 9.003 0.1598 -0.0465 0.4588 13058TIP3 H193797 3.538 1.814 8.949 1.2077 -0.2431 0.5091 13058TIP3 H293798 3.605 1.713 9.040 -0.4425 -0.2322 1.7862 13059TIP3 OH293799 9.580 4.714 1.804 0.1357 -0.1095 -0.6167 13059TIP3 H193800 9.620 4.651 1.745 0.4684 -1.1715 0.7081 13059TIP3 H293801 9.525 4.768 1.747 1.7926 0.0564 -2.1548 13060TIP3 OH293802 0.233 8.081 8.328 0.2956 -0.3068 -0.3512 13060TIP3 H193803 0.156 8.137 8.338 -0.1403 -1.1790 1.5642 13060TIP3 H293804 0.212 8.025 8.253 -0.4675 0.1519 -0.4903 13061TIP3 OH293805 4.003 3.279 11.850 -0.2892 -0.2597 -0.1306 13061TIP3 H193806 4.040 3.205 11.803 -0.2128 0.9381 -2.0484 13061TIP3 H293807 4.066 3.296 11.921 0.3750 -1.1823 -0.4782 13062TIP3 OH293808 3.057 1.904 14.694 -0.9513 -0.2765 0.5948 13062TIP3 H193809 3.127 1.845 14.719 -0.3080 -0.5756 -1.7716 13062TIP3 H293810 2.983 1.877 14.749 -0.5543 -2.9801 -0.0730 13063TIP3 OH293811 2.907 6.488 13.241 -0.0425 -0.7491 0.3672 13063TIP3 H193812 2.877 6.419 13.181 -1.0191 -1.9406 2.1172 13063TIP3 H293813 2.860 6.470 13.323 -0.8665 2.4037 0.7315 13064TIP3 OH293814 5.686 6.075 14.129 -0.0966 0.0491 0.3046 13064TIP3 H193815 5.593 6.079 14.108 0.0243 -0.9667 -0.5130 13064TIP3 H293816 5.689 6.052 14.222 -0.7077 -1.7982 -0.0836 13065TIP3 OH293817 8.431 8.395 14.279 -0.9697 -0.1037 0.2314 13065TIP3 H193818 8.497 8.349 14.331 0.3741 2.4142 0.9658 13065TIP3 H293819 8.453 8.375 14.188 1.0394 0.8293 0.4479 13066TIP3 OH293820 11.134 3.309 10.933 0.3202 -0.0440 -0.4344 13066TIP3 H193821 11.044 3.311 10.900 0.1644 -1.5768 -0.1749 13066TIP3 H293822 11.124 3.297 11.028 0.7973 0.3317 -0.3348 13067TIP3 OH293823 2.347 3.881 11.638 0.6731 -0.6944 0.3984 13067TIP3 H193824 2.425 3.825 11.637 1.0842 -0.1312 -0.4740 13067TIP3 H293825 2.379 3.966 11.609 -0.1145 -0.2290 0.8521 13068TIP3 OH293826 2.365 9.971 13.434 0.7512 -0.1246 0.1209 13068TIP3 H193827 2.317 9.889 13.425 0.9864 -0.5097 1.9771 13068TIP3 H293828 2.444 9.948 13.483 1.9141 0.8482 -1.2092 13069TIP3 OH293829 4.825 0.454 13.853 0.1970 0.1259 0.0106 13069TIP3 H193830 4.769 0.476 13.928 0.4101 -1.5682 0.7191 13069TIP3 H293831 4.788 0.372 13.819 1.8419 -0.6877 0.0931 13070TIP3 OH293832 1.383 0.223 13.830 -0.2685 0.2589 0.2256 13070TIP3 H193833 1.450 0.173 13.784 -0.3292 1.8180 -1.6690 13070TIP3 H293834 1.362 0.169 13.907 1.6241 -1.2520 -0.2323 13071TIP3 OH293835 6.877 8.007 13.733 0.2802 -0.3024 -0.5397 13071TIP3 H193836 6.920 8.067 13.793 0.8946 0.3017 -1.5636 13071TIP3 H293837 6.869 8.055 13.651 -2.0663 -0.4996 -0.5065 13072TIP3 OH293838 1.568 10.529 10.309 0.0946 0.3697 -0.2788 13072TIP3 H193839 1.485 10.510 10.351 -0.4864 0.1195 -1.4893 13072TIP3 H293840 1.620 10.450 10.321 -0.3909 -0.0322 -0.7744 13073TIP3 OH293841 10.785 7.848 8.276 0.2218 0.0997 0.1727 13073TIP3 H193842 10.739 7.767 8.254 0.9778 -0.5081 0.7914 13073TIP3 H293843 10.771 7.905 8.200 -1.8710 0.0868 0.4873 13074TIP3 OH293844 11.305 9.612 13.773 -0.7802 0.2436 -0.0319 13074TIP3 H193845 11.385 9.609 13.721 -0.2443 0.0500 0.7842 13074TIP3 H293846 11.234 9.603 13.709 -0.1482 0.2793 -0.7472 13075TIP3 OH293847 0.629 3.973 13.744 0.0235 0.5889 0.2565 13075TIP3 H193848 0.711 3.967 13.794 0.5551 -1.3235 -0.7661 13075TIP3 H293849 0.654 3.953 13.654 -1.3452 1.4805 -0.3618 13076TIP3 OH293850 7.546 4.744 11.916 -0.3004 -0.2256 -0.3789 13076TIP3 H193851 7.592 4.746 11.999 1.0177 0.6866 -1.1053 13076TIP3 H293852 7.538 4.651 11.895 -0.0678 -0.4343 0.4431 13077TIP3 OH293853 8.070 9.854 13.644 -0.0403 -0.3191 -0.4862 13077TIP3 H193854 8.029 9.778 13.684 0.2660 0.1262 0.7126 13077TIP3 H293855 8.032 9.858 13.556 -0.4687 -1.5218 -0.3797 13078TIP3 OH293856 1.513 2.232 12.376 0.1671 -0.2474 0.4469 13078TIP3 H193857 1.477 2.298 12.317 -0.7621 -0.7427 0.4385 13078TIP3 H293858 1.607 2.232 12.358 0.2660 1.3753 0.7617 13079TIP3 OH293859 8.021 3.314 13.536 -0.2871 0.2988 0.3690 13079TIP3 H193860 8.073 3.250 13.486 0.9631 2.2560 -0.9800 13079TIP3 H293861 8.086 3.362 13.587 -0.7047 2.6682 -1.1882 13080TIP3 OH293862 5.274 9.302 12.149 -0.3126 -0.3341 0.3782 13080TIP3 H193863 5.240 9.387 12.121 -0.7095 -0.2649 1.0722 13080TIP3 H293864 5.346 9.285 12.087 -1.0637 -0.1095 -0.5888 13081TIP3 OH293865 8.171 10.680 13.553 -0.3974 -0.3036 -0.5573 13081TIP3 H193866 8.162 10.768 13.517 2.9397 0.3404 -0.1139 13081TIP3 H293867 8.232 10.636 13.495 0.6259 -1.1351 1.0639 13082TIP3 OH293868 3.665 2.381 9.768 -0.1818 0.1610 0.1203 13082TIP3 H193869 3.732 2.313 9.760 0.0008 0.2291 0.9355 13082TIP3 H293870 3.698 2.439 9.837 -1.0180 0.2742 0.4358 13083TIP3 OH293871 11.366 2.651 8.628 -0.7065 0.2960 0.0673 13083TIP3 H193872 11.310 2.670 8.703 -1.6717 0.3981 -0.6564 13083TIP3 H293873 11.342 2.562 8.602 0.7672 -0.3528 0.8414 13084TIP3 OH293874 5.704 0.497 14.913 -0.0495 0.4532 -0.4454 13084TIP3 H193875 5.699 0.403 14.929 1.1956 0.6518 1.3684 13084TIP3 H293876 5.617 0.530 14.937 -0.4773 -0.2092 -1.0497 13085TIP3 OH293877 7.663 4.636 13.881 0.6300 -0.3019 0.0985 13085TIP3 H193878 7.707 4.681 13.809 -0.5940 0.4657 -0.1942 13085TIP3 H293879 7.725 4.642 13.954 2.5291 -2.3396 -1.1895 13086TIP3 OH293880 8.044 3.155 11.912 0.2719 0.0128 -0.2916 13086TIP3 H193881 8.014 3.244 11.893 1.2353 0.8393 1.7672 13086TIP3 H293882 8.136 3.165 11.936 0.2654 -1.4688 0.4406 13087TIP3 OH293883 8.391 5.809 15.246 0.2551 -0.2873 -0.1426 13087TIP3 H193884 8.384 5.792 15.340 -1.2931 0.7632 -0.0326 13087TIP3 H293885 8.468 5.865 15.237 0.6445 -0.7165 0.4294 13088TIP3 OH293886 5.652 0.772 11.795 0.2588 0.2960 -0.0751 13088TIP3 H193887 5.573 0.756 11.847 1.1773 -0.1109 1.2646 13088TIP3 H293888 5.652 0.866 11.780 0.1640 0.4978 1.0554 13089TIP3 OH293889 10.680 10.018 11.827 -0.3025 0.1260 0.0980 13089TIP3 H193890 10.742 10.073 11.875 0.3884 -0.0326 -0.6041 13089TIP3 H293891 10.660 10.067 11.748 1.4520 -1.2150 -1.2598 13090TIP3 OH293892 7.408 9.878 12.354 -0.7037 -0.3027 -0.1237 13090TIP3 H193893 7.451 9.796 12.378 2.2738 0.8927 -1.0290 13090TIP3 H293894 7.336 9.851 12.296 2.3623 -2.2321 -3.4350 13091TIP3 OH293895 8.913 8.844 10.416 0.4829 -0.1366 -0.5640 13091TIP3 H193896 8.854 8.871 10.487 0.7335 -0.0765 -0.3753 13091TIP3 H293897 8.892 8.903 10.344 -0.2956 -0.6867 -0.7981 13092TIP3 OH293898 8.753 4.518 10.228 0.6015 0.2187 -0.1046 13092TIP3 H193899 8.821 4.492 10.290 1.3503 -1.2804 -1.4737 13092TIP3 H293900 8.800 4.568 10.160 0.4888 -1.2883 -1.3414 13093TIP3 OH293901 6.956 9.053 11.217 -0.5646 0.2355 -0.4870 13093TIP3 H193902 6.880 9.102 11.186 -1.8681 -1.3346 0.0820 13093TIP3 H293903 7.015 9.051 11.142 -1.5127 0.6712 -1.2659 13094TIP3 OH293904 6.429 5.224 10.711 -0.3127 0.6932 0.7092 13094TIP3 H193905 6.431 5.292 10.779 3.2021 1.3328 0.1390 13094TIP3 H293906 6.440 5.142 10.759 0.1810 0.9688 1.0867 13095TIP3 OH293907 4.387 8.946 11.433 -0.6601 -0.0774 0.1413 13095TIP3 H193908 4.296 8.916 11.435 -0.7827 0.2844 1.9970 13095TIP3 H293909 4.387 9.027 11.484 0.6332 0.1666 -0.2034 13096TIP3 OH293910 0.982 6.940 10.079 0.0421 0.5752 -0.1666 13096TIP3 H193911 1.017 6.890 10.006 0.6551 -0.6833 0.9426 13096TIP3 H293912 0.917 6.882 10.119 -0.6887 1.4639 -0.0371 13097TIP3 OH293913 4.325 8.518 14.701 -0.4042 -0.6733 -0.3100 13097TIP3 H193914 4.284 8.562 14.776 -1.3907 1.0660 -1.8021 13097TIP3 H293915 4.280 8.434 14.695 -1.4530 -0.1536 0.0801 13098TIP3 OH293916 2.610 9.213 10.184 -0.5576 0.3468 0.0412 13098TIP3 H193917 2.628 9.147 10.250 3.1079 -0.1471 -1.2215 13098TIP3 H293918 2.625 9.297 10.228 0.7884 0.0584 0.1558 13099TIP3 OH293919 6.875 9.301 11.430 0.5682 0.9113 0.0268 13099TIP3 H193920 6.936 9.236 11.395 -1.0539 -1.1833 0.8323 13099TIP3 H293921 6.793 9.285 11.384 0.2832 2.9773 -0.3026 13100TIP3 OH293922 5.577 5.234 9.852 0.0919 0.4182 0.3075 13100TIP3 H193923 5.649 5.171 9.850 0.1924 0.5072 -1.9654 13100TIP3 H293924 5.609 5.308 9.799 -1.5495 0.5533 -0.5444 13101TIP3 OH293925 9.433 4.845 12.543 -0.0482 0.1237 -0.3803 13101TIP3 H193926 9.398 4.796 12.469 0.9408 0.0410 -0.8192 13101TIP3 H293927 9.486 4.782 12.591 -0.6375 0.1956 0.3680 13102TIP3 OH293928 3.176 1.050 11.638 -0.2537 -0.4514 -0.4157 13102TIP3 H193929 3.205 0.965 11.605 0.5589 -0.3984 0.1335 13102TIP3 H293930 3.164 1.103 11.559 1.6011 -0.3502 -0.6873 13103TIP3 OH293931 7.893 11.577 8.864 0.1935 0.0395 0.1594 13103TIP3 H193932 7.950 11.559 8.789 2.2318 0.8277 1.4172 13103TIP3 H293933 7.848 11.494 8.880 1.2765 -0.7443 -0.6823 13104TIP3 OH293934 11.045 8.444 9.100 -0.0850 -0.0760 -0.1323 13104TIP3 H193935 11.093 8.409 9.175 -0.3213 -2.1041 -0.8740 13104TIP3 H293936 11.111 8.490 9.049 0.4671 -0.3091 0.3541 13105TIP3 OH293937 5.483 4.299 11.453 0.7462 0.3374 0.0834 13105TIP3 H193938 5.512 4.211 11.477 -0.2991 0.0504 0.3488 13105TIP3 H293939 5.472 4.295 11.358 2.0034 0.5985 -0.0960 13106TIP3 OH293940 11.083 2.421 9.598 0.1508 0.6475 -0.4899 13106TIP3 H193941 11.085 2.326 9.606 0.9430 0.7502 0.9074 13106TIP3 H293942 11.131 2.440 9.517 1.7953 -0.0742 0.2603 13107TIP3 OH293943 7.788 2.569 8.617 0.3298 -0.0754 0.1567 13107TIP3 H193944 7.765 2.526 8.699 -0.1311 -0.0108 0.0671 13107TIP3 H293945 7.767 2.661 8.631 0.5536 -0.0100 0.0757 13108TIP3 OH293946 10.583 11.210 10.976 0.3249 0.3739 -0.1410 13108TIP3 H193947 10.630 11.131 10.948 0.1014 -0.1444 0.8900 13108TIP3 H293948 10.509 11.177 11.028 -0.3012 1.2342 -0.4562 13109TIP3 OH293949 2.654 3.901 13.471 0.3099 0.7846 0.4549 13109TIP3 H193950 2.698 3.874 13.390 -0.6880 1.1604 -0.2305 13109TIP3 H293951 2.718 3.883 13.540 0.3423 -1.7166 -0.1303 13110TIP3 OH293952 10.241 6.304 12.368 -0.0165 0.2583 0.3150 13110TIP3 H193953 10.213 6.231 12.424 0.7730 0.0286 0.4262 13110TIP3 H293954 10.190 6.379 12.399 -0.1150 -0.0279 0.8561 13111TIP3 OH293955 3.871 7.119 12.691 0.6699 0.3494 -0.4965 13111TIP3 H193956 3.955 7.087 12.657 0.1567 -0.1426 -1.3286 13111TIP3 H293957 3.844 7.186 12.629 0.8939 1.1924 0.2948 13112TIP3 OH293958 2.170 3.639 10.741 -0.0124 -0.1772 -0.3099 13112TIP3 H193959 2.143 3.610 10.654 -0.4481 1.3447 -0.7062 13112TIP3 H293960 2.186 3.557 10.789 -2.3386 -1.1172 -0.9911 13113TIP3 OH293961 9.472 0.652 8.111 -0.5751 -0.0759 -0.3216 13113TIP3 H193962 9.465 0.741 8.145 2.6751 0.0457 0.3326 13113TIP3 H293963 9.441 0.597 8.183 1.8845 0.4038 1.2281 13114TIP3 OH293964 2.195 7.565 11.374 -0.0966 -0.1792 -0.1369 13114TIP3 H193965 2.103 7.547 11.394 0.4655 -1.8726 1.1658 13114TIP3 H293966 2.242 7.543 11.455 1.4456 0.8728 -0.6979 13115TIP3 OH293967 2.294 7.247 11.443 -0.9749 0.2940 -0.1600 13115TIP3 H193968 2.337 7.277 11.362 -2.1741 0.3739 -0.7867 13115TIP3 H293969 2.352 7.276 11.513 -0.3415 0.9851 -0.9490 13116TIP3 OH293970 9.125 4.434 12.801 0.0981 0.5250 0.3674 13116TIP3 H193971 9.103 4.465 12.713 1.1373 -0.8235 -0.4083 13116TIP3 H293972 9.046 4.389 12.831 0.8034 -2.0902 -1.3643 13117TIP3 OH293973 3.616 6.696 12.975 -0.0525 -0.4401 0.2160 13117TIP3 H193974 3.574 6.701 12.889 -0.3674 0.6616 0.4270 13117TIP3 H293975 3.548 6.721 13.037 0.6172 0.3734 0.6402 13118TIP3 OH293976 8.012 10.982 11.208 -0.2372 0.2295 -0.4395 13118TIP3 H193977 7.942 11.010 11.149 0.0294 -0.8356 -1.3045 13118TIP3 H293978 8.052 10.908 11.163 0.4475 -0.1511 0.7579 13119TIP3 OH293979 2.407 3.379 9.335 -0.2209 0.1159 -0.1592 13119TIP3 H193980 2.352 3.438 9.385 0.5972 0.1173 0.7860 13119TIP3 H293981 2.374 3.384 9.246 -1.8726 -0.0668 0.4145 13120TIP3 OH293982 3.551 7.239 9.599 -0.2647 -0.1750 0.2249 13120TIP3 H193983 3.574 7.163 9.546 0.5443 1.0372 -1.2554 13120TIP3 H293984 3.519 7.202 9.682 1.2149 -2.0849 0.0172 13121TIP3 OH293985 0.856 6.865 13.841 0.0105 -0.3829 0.1855 13121TIP3 H193986 0.823 6.778 13.820 0.4708 -0.4661 -0.2168 13121TIP3 H293987 0.823 6.882 13.930 -2.0878 0.0412 -0.6280 13122TIP3 OH293988 10.988 0.323 12.507 0.1290 -0.1383 -0.2444 13122TIP3 H193989 11.003 0.407 12.464 0.3200 0.1870 0.4392 13122TIP3 H293990 11.074 0.283 12.514 -0.0718 -0.7922 -1.3517 13123TIP3 OH293991 0.994 4.485 8.294 -0.0971 0.2970 0.5737 13123TIP3 H193992 0.929 4.555 8.290 1.3491 1.6946 0.6707 13123TIP3 H293993 1.012 4.465 8.202 0.6031 1.1599 0.5081 13124TIP3 OH293994 6.259 4.778 14.643 0.5008 -0.4572 0.0663 13124TIP3 H193995 6.224 4.692 14.619 -0.8476 -0.2199 1.0625 13124TIP3 H293996 6.341 4.759 14.689 0.1990 -1.2167 0.3018 13125TIP3 OH293997 9.132 5.091 11.114 -0.2691 0.1266 0.3369 13125TIP3 H193998 9.144 4.997 11.129 -0.7722 -0.0117 -0.0922 13125TIP3 H293999 9.171 5.107 11.029 0.3781 0.4338 0.6863 13126TIP3 OH294000 4.947 8.366 13.833 -0.8217 0.0330 0.2450 13126TIP3 H194001 4.950 8.458 13.808 -0.3492 0.3042 1.2456 13126TIP3 H294002 5.028 8.352 13.882 -0.7425 -1.0028 -0.1614 13127TIP3 OH294003 8.011 8.534 12.662 0.4470 0.0528 -0.2991 13127TIP3 H194004 7.922 8.510 12.639 0.6228 -0.4320 -0.4982 13127TIP3 H294005 8.004 8.621 12.700 -0.0477 0.2201 -0.7699 13128TIP3 OH294006 6.399 0.430 8.900 0.2626 0.1729 0.4607 13128TIP3 H194007 6.468 0.485 8.863 0.6234 -0.1114 0.6988 13128TIP3 H294008 6.423 0.341 8.873 -1.3248 0.2805 -1.5364 13129TIP3 OH294009 11.437 2.327 9.119 0.6392 0.5650 0.2007 13129TIP3 H194010 11.396 2.272 9.186 -0.8160 0.7223 -0.5323 13129TIP3 H294011 11.428 2.417 9.153 0.0098 0.6339 -0.1367 13130TIP3 OH294012 10.098 5.153 11.148 0.2338 0.5241 -0.4764 13130TIP3 H194013 10.028 5.210 11.116 1.8118 2.4677 -0.6640 13130TIP3 H294014 10.091 5.075 11.094 -1.6662 0.7133 -0.5980 13131TIP3 OH294015 8.672 8.543 13.753 -0.2568 -0.2953 0.1160 13131TIP3 H194016 8.602 8.581 13.807 -1.5850 -2.2805 -0.0769 13131TIP3 H294017 8.639 8.550 13.663 0.3687 -0.1270 -0.1060 13132TIP3 OH294018 8.565 8.398 14.027 0.4501 0.2818 0.1392 13132TIP3 H194019 8.652 8.380 14.063 1.0358 0.9018 -0.9294 13132TIP3 H294020 8.559 8.493 14.021 -0.5812 0.2851 0.8236 13133TIP3 OH294021 7.174 10.259 9.692 -0.1166 -0.5748 -0.7531 13133TIP3 H194022 7.142 10.174 9.664 0.6788 -0.9681 -0.4926 13133TIP3 H294023 7.222 10.242 9.773 -2.4681 0.5531 1.0070 13134TIP3 OH294024 0.839 7.626 9.263 0.2107 -0.5230 -0.0493 13134TIP3 H194025 0.821 7.701 9.320 -0.8846 -0.6385 -0.2295 13134TIP3 H294026 0.753 7.589 9.243 0.7956 -2.6022 1.0421 13135TIP3 OH294027 9.663 5.495 12.548 -0.3771 0.1801 -0.2527 13135TIP3 H194028 9.708 5.444 12.480 -0.0626 -0.0365 0.1149 13135TIP3 H294029 9.733 5.548 12.588 -0.5802 0.3795 -0.1615 13136TIP3 OH294030 3.630 9.675 10.436 -0.2956 0.4211 0.1597 13136TIP3 H194031 3.561 9.695 10.498 -1.4119 -1.1237 -0.5177 13136TIP3 H294032 3.707 9.656 10.491 -1.4189 -1.5290 1.1509 13137TIP3 OH294033 8.044 6.961 10.433 -0.4672 -0.1220 0.4962 13137TIP3 H194034 8.047 6.916 10.349 2.0437 -1.0550 1.0216 13137TIP3 H294035 7.968 7.019 10.426 -0.7703 -0.7217 -2.1142 13138TIP3 OH294036 1.149 5.085 7.251 0.0219 -0.0727 0.2718 13138TIP3 H194037 1.118 5.123 7.169 -1.1997 -0.6161 0.4619 13138TIP3 H294038 1.130 4.992 7.243 1.3737 -0.3833 0.5302 13139TIP3 OH294039 11.454 3.471 7.882 -0.1531 0.2349 0.0773 13139TIP3 H194040 11.412 3.464 7.797 0.8531 2.8661 -0.7254 13139TIP3 H294041 11.512 3.394 7.886 -2.2925 -1.4808 -0.3036 13140TIP3 OH294042 10.571 4.169 14.854 -0.0091 -0.4201 -0.0647 13140TIP3 H194043 10.556 4.107 14.926 1.5876 -1.1110 -0.2909 13140TIP3 H294044 10.658 4.204 14.871 -0.2887 0.6425 -0.7809 13141TIP3 OH294045 1.928 5.058 11.622 -0.5085 0.1338 -0.7926 13141TIP3 H194046 1.972 4.996 11.679 -1.1403 -0.8937 -1.3968 13141TIP3 H294047 1.987 5.070 11.548 -0.7358 -0.3915 -1.0670 13142TIP3 OH294048 2.428 5.866 11.094 0.4719 -0.3565 -0.0257 13142TIP3 H194049 2.346 5.817 11.098 0.1142 0.2947 1.0022 13142TIP3 H294050 2.493 5.802 11.067 -0.4092 -0.8204 -1.1257 13143TIP3 OH294051 6.159 1.034 14.360 0.0190 0.0675 0.2079 13143TIP3 H194052 6.162 1.118 14.315 -1.6213 -1.0146 -2.1124 13143TIP3 H294053 6.110 1.051 14.441 -0.8169 1.2388 -0.5207 13144TIP3 OH294054 1.320 8.607 10.036 0.2229 0.0114 -0.1718 13144TIP3 H194055 1.355 8.637 10.120 0.7212 0.8145 -0.6541 13144TIP3 H294056 1.381 8.539 10.007 -0.2256 -0.6233 0.3373 13145TIP3 OH294057 3.419 7.444 9.459 0.3399 0.2767 1.0270 13145TIP3 H194058 3.455 7.394 9.532 1.4401 2.4162 2.0393 13145TIP3 H294059 3.332 7.471 9.487 0.1596 -0.1722 0.9057 13146TIP3 OH294060 7.761 5.636 12.384 0.1659 -0.3095 -0.0020 13146TIP3 H194061 7.682 5.676 12.348 1.2044 1.5936 -0.2882 13146TIP3 H294062 7.774 5.681 12.468 1.1911 -0.2516 -0.1802 13147TIP3 OH294063 3.411 9.637 14.593 0.9500 0.1261 0.0512 13147TIP3 H194064 3.496 9.597 14.612 -0.0267 -1.6353 0.8615 13147TIP3 H294065 3.348 9.585 14.641 -0.7104 0.8929 -1.1994 13148TIP3 OH294066 4.772 11.421 14.558 -0.5485 0.4451 0.2618 13148TIP3 H194067 4.826 11.498 14.575 0.5121 0.7837 -3.6650 13148TIP3 H294068 4.683 11.448 14.584 0.5001 0.9055 4.0323 13149TIP3 OH294069 0.407 7.415 10.085 0.1251 -0.5958 -0.0245 13149TIP3 H194070 0.368 7.467 10.155 2.1768 -0.0146 0.7425 13149TIP3 H294071 0.347 7.426 10.011 -0.6262 1.0715 0.7748 13150TIP3 OH294072 5.149 8.874 9.595 -0.1176 0.0421 0.4135 13150TIP3 H194073 5.215 8.805 9.591 -0.7845 -0.6372 0.7357 13150TIP3 H294074 5.199 8.955 9.588 0.6066 -0.4827 -0.8486 13151TIP3 OH294075 9.637 8.544 14.230 0.2748 -0.4787 -0.2873 13151TIP3 H194076 9.586 8.464 14.243 0.5628 -0.5542 0.3943 13151TIP3 H294077 9.573 8.608 14.201 -0.2522 -0.5283 0.7266 13152TIP3 OH294078 5.222 2.282 9.221 0.5180 -0.0925 -0.2677 13152TIP3 H194079 5.312 2.307 9.238 0.2134 2.9654 -2.3456 13152TIP3 H294080 5.216 2.278 9.125 -1.8464 1.2697 -0.2517 13153TIP3 OH294081 5.500 11.072 10.164 -0.2866 -0.2068 0.1374 13153TIP3 H194082 5.494 11.107 10.253 -2.1570 -1.3533 0.5201 13153TIP3 H294083 5.488 10.977 10.174 -1.4403 -0.2641 -1.3961 13154TIP3 OH294084 11.299 1.431 14.063 0.1362 0.0780 -0.4883 13154TIP3 H194085 11.271 1.505 14.009 0.3402 0.4309 -0.1140 13154TIP3 H294086 11.364 1.468 14.123 -0.7070 -0.1111 0.5776 13155TIP3 OH294087 5.588 10.509 8.347 -0.4064 -0.9205 -0.1064 13155TIP3 H194088 5.676 10.510 8.384 -0.5915 0.6728 0.3743 13155TIP3 H294089 5.532 10.482 8.419 -0.3958 -1.1773 -0.1947 13156TIP3 OH294090 9.723 0.052 14.236 0.5474 -0.5317 0.1170 13156TIP3 H194091 9.757 0.098 14.159 -1.6671 -0.1074 -0.6759 13156TIP3 H294092 9.644 0.008 14.204 0.4760 -1.6919 1.7874 13157TIP3 OH294093 6.473 9.584 12.996 -0.6536 -0.0325 -0.0296 13157TIP3 H194094 6.474 9.640 12.918 -1.9222 -0.2047 -0.2039 13157TIP3 H294095 6.503 9.499 12.964 -0.7344 0.0132 -0.2328 13158TIP3 OH294096 2.922 8.199 13.619 0.2521 0.1854 0.2468 13158TIP3 H194097 2.842 8.152 13.593 -0.2668 0.5025 1.2110 13158TIP3 H294098 2.891 8.269 13.676 0.9850 1.8348 -1.2724 13159TIP3 OH294099 6.986 2.028 7.446 -0.0083 0.0000 -0.2254 13159TIP3 H194100 6.976 2.058 7.356 -0.1362 0.2314 -0.1349 13159TIP3 H294101 7.050 2.087 7.485 0.4711 -0.4505 -0.3250 13160TIP3 OH294102 10.588 5.543 9.725 0.0774 0.1383 0.2932 13160TIP3 H194103 10.584 5.631 9.763 -0.9231 -0.3530 1.4080 13160TIP3 H294104 10.648 5.495 9.781 1.2628 0.2988 -0.7926 13161TIP3 OH294105 3.204 3.375 10.472 0.0297 0.3671 0.7028 13161TIP3 H194106 3.109 3.361 10.470 -0.1403 1.4816 0.5238 13161TIP3 H294107 3.239 3.293 10.507 -0.7541 -1.2288 -1.9845 13162TIP3 OH294108 4.655 8.566 8.029 0.1047 -0.2370 0.4530 13162TIP3 H194109 4.701 8.499 7.978 0.1017 -0.2928 0.5226 13162TIP3 H294110 4.713 8.642 8.028 -0.2614 0.0354 -0.3159 13163TIP3 OH294111 3.808 7.000 14.838 -0.4602 0.3993 -0.1628 13163TIP3 H194112 3.751 6.949 14.895 -0.6888 2.9962 2.1916 13163TIP3 H294113 3.837 6.938 14.771 -1.1388 -2.6006 2.0783 13164TIP3 OH294114 10.446 3.196 13.011 0.7587 0.8289 0.7538 13164TIP3 H194115 10.526 3.171 12.964 0.7359 1.2945 0.4657 13164TIP3 H294116 10.378 3.141 12.973 0.6005 1.7136 -0.2807 13165TIP3 OH294117 3.882 10.279 10.052 0.3943 -0.0940 -0.2424 13165TIP3 H194118 3.966 10.297 10.011 0.0111 -0.0152 -1.0319 13165TIP3 H294119 3.834 10.362 10.045 0.1947 -0.1825 0.0510 13166TIP3 OH294120 3.478 9.028 11.100 0.0063 -0.1409 -0.3840 13166TIP3 H194121 3.568 9.023 11.132 -0.1577 3.0658 0.9633 13166TIP3 H294122 3.424 9.014 11.178 -0.6620 -0.8088 -0.9507 13167TIP3 OH294123 10.477 6.919 14.454 0.1303 0.2315 0.1211 13167TIP3 H194124 10.402 6.861 14.438 0.4487 -0.6745 1.7127 13167TIP3 H294125 10.473 6.937 14.548 1.1085 1.3331 -0.0306 13168TIP3 OH294126 9.512 7.706 9.908 0.4161 -0.1051 0.4066 13168TIP3 H194127 9.462 7.778 9.870 -0.3717 0.0619 1.7150 13168TIP3 H294128 9.553 7.663 9.832 -0.0899 0.9572 -0.5027 13169TIP3 OH294129 6.192 4.253 13.317 -0.3827 -0.3993 0.5474 13169TIP3 H194130 6.176 4.204 13.398 1.0413 -0.5826 0.7316 13169TIP3 H294131 6.255 4.200 13.269 -0.0436 0.4717 0.0149 13170TIP3 OH294132 1.303 4.643 13.964 0.1413 -0.1324 -0.1126 13170TIP3 H194133 1.303 4.736 13.942 1.4503 -0.3592 -1.2073 13170TIP3 H294134 1.223 4.609 13.924 -0.4037 0.5300 0.3990 13171TIP3 OH294135 3.767 4.404 9.852 0.2826 -0.8479 -0.1889 13171TIP3 H194136 3.783 4.493 9.883 0.5907 -0.1582 -2.1860 13171TIP3 H294137 3.853 4.361 9.858 0.1841 -0.9587 0.5538 13172TIP3 OH294138 4.861 4.621 14.344 -0.4007 -0.2629 -0.1736 13172TIP3 H194139 4.801 4.632 14.418 0.2137 -1.9932 0.6291 13172TIP3 H294140 4.841 4.535 14.309 0.1756 0.0209 -1.2342 13173TIP3 OH294141 3.842 9.490 10.807 0.2627 -0.5320 -0.2057 13173TIP3 H194142 3.783 9.564 10.820 1.0142 -0.1072 0.9472 13173TIP3 H294143 3.784 9.416 10.787 -0.5127 0.2870 -1.0757 13174TIP3 OH294144 2.022 7.206 14.923 0.0003 -0.2478 0.0822 13174TIP3 H194145 1.994 7.180 15.010 0.7247 -2.1995 -0.2201 13174TIP3 H294146 2.090 7.143 14.899 1.9204 1.9541 -0.7564 13175TIP3 OH294147 7.798 11.606 14.387 0.0405 -0.5838 -0.7297 13175TIP3 H194148 7.781 11.559 14.305 0.9405 -0.9659 -0.7041 13175TIP3 H294149 7.809 11.537 14.452 -0.5178 -0.2832 -0.3067 13176TIP3 OH294150 10.768 3.597 10.192 -0.7326 -0.0828 0.0178 13176TIP3 H194151 10.742 3.619 10.103 -0.5743 -2.1059 -0.5876 13176TIP3 H294152 10.864 3.606 10.192 -0.6535 -0.8104 -0.2732 13177TIP3 OH294153 9.281 7.334 11.313 0.0769 0.4531 -0.2820 13177TIP3 H194154 9.270 7.259 11.255 0.0407 1.1151 -1.1458 13177TIP3 H294155 9.351 7.308 11.373 2.0145 0.7222 -2.2803 13178TIP3 OH294156 6.403 2.900 10.465 0.7287 0.0748 -0.0500 13178TIP3 H194157 6.324 2.860 10.427 -0.0014 0.7288 0.7223 13178TIP3 H294158 6.418 2.978 10.411 0.0945 0.6290 0.5466 13179TIP3 OH294159 1.715 1.193 11.601 -0.0137 0.0539 0.3793 13179TIP3 H194160 1.679 1.280 11.617 -0.4884 -0.3047 1.3227 13179TIP3 H294161 1.766 1.173 11.680 1.3977 0.1063 -0.4727 13180TIP3 OH294162 9.837 9.203 13.983 -0.1984 0.0537 -0.3491 13180TIP3 H194163 9.879 9.281 14.020 -0.6986 -0.0810 0.5389 13180TIP3 H294164 9.909 9.145 13.961 0.1107 -0.3771 1.6123 13181TIP3 OH294165 0.033 10.373 11.527 0.0369 -0.0382 0.6471 13181TIP3 H194166 0.069 10.417 11.604 -0.1591 0.7875 0.2737 13181TIP3 H294167 0.094 10.394 11.456 -0.5510 0.4120 0.2672 13182TIP3 OH294168 3.763 6.549 8.743 0.3102 0.0781 -0.3248 13182TIP3 H194169 3.790 6.518 8.829 0.2374 -0.3179 -0.4404 13182TIP3 H294170 3.742 6.641 8.756 0.9209 0.1838 -0.0607 13183TIP3 OH294171 1.171 6.754 9.498 0.4132 0.0641 -0.0883 13183TIP3 H194172 1.150 6.663 9.477 -1.1335 0.3335 0.2184 13183TIP3 H294173 1.146 6.804 9.420 2.1662 0.1441 -0.6391 13184TIP3 OH294174 5.597 0.138 13.170 0.3463 -0.4638 -0.6657 13184TIP3 H194175 5.529 0.205 13.173 0.7524 -0.0928 0.6709 13184TIP3 H294176 5.567 0.070 13.230 1.7334 0.2939 0.9561 13185TIP3 OH294177 11.607 1.143 10.693 -0.2543 -0.2984 0.1049 13185TIP3 H194178 11.527 1.167 10.647 -0.4960 -0.4844 0.4213 13185TIP3 H294179 11.593 1.172 10.783 -0.3356 -1.1201 0.3694 13186TIP3 OH294180 4.161 7.169 12.770 0.2034 -0.3868 0.2875 13186TIP3 H194181 4.216 7.248 12.770 0.4504 -0.5264 -1.4458 13186TIP3 H294182 4.072 7.202 12.787 0.5386 0.0371 1.3358 13187TIP3 OH294183 1.367 2.212 11.213 -0.2157 0.7291 0.2335 13187TIP3 H194184 1.282 2.256 11.224 -0.1051 2.3469 -3.7539 13187TIP3 H294185 1.431 2.283 11.211 0.9966 -0.3048 1.0219 13188TIP3 OH294186 5.931 5.121 15.475 -0.0864 -0.2278 -0.6281 13188TIP3 H194187 5.952 5.028 15.465 0.2785 -0.1138 -0.9171 13188TIP3 H294188 5.980 5.148 15.553 0.4743 -0.0752 -1.0311 13189TIP3 OH294189 4.202 6.068 11.883 -0.7450 0.0969 -0.2694 13189TIP3 H194190 4.112 6.063 11.916 -0.4729 1.1700 0.6400 13189TIP3 H294191 4.192 6.063 11.787 -1.8514 1.1693 -0.2280 13190TIP3 OH294192 3.623 5.363 11.236 -0.5822 -0.2882 -0.0485 13190TIP3 H194193 3.588 5.361 11.325 -0.4324 1.7009 0.1107 13190TIP3 H294194 3.564 5.421 11.188 0.5123 0.3448 -0.6820 13191TIP3 OH294195 5.923 9.279 10.832 0.8181 -0.2776 -0.3227 13191TIP3 H194196 5.951 9.205 10.778 3.4728 -0.7067 1.4474 13191TIP3 H294197 5.924 9.244 10.921 -0.1751 1.2832 0.3196 13192TIP3 OH294198 2.050 10.057 12.027 0.6233 0.6604 -0.1056 13192TIP3 H194199 1.992 10.032 12.099 1.2930 -2.5636 -0.5351 13192TIP3 H294200 1.996 10.110 11.970 -0.2904 2.2515 2.0815 13193TIP3 OH294201 10.358 3.120 7.652 0.4855 0.1609 -0.1503 13193TIP3 H194202 10.450 3.098 7.665 0.3193 -0.3329 0.2222 13193TIP3 H294203 10.330 3.156 7.736 0.4921 0.8763 -0.4487 13194TIP3 OH294204 4.069 4.319 12.200 0.0165 -0.0597 0.6484 13194TIP3 H194205 4.032 4.407 12.193 0.1854 -0.0839 -0.9115 13194TIP3 H294206 4.155 4.333 12.239 1.1888 0.8637 -1.9900 13195TIP3 OH294207 7.508 4.303 9.938 0.2872 -0.1264 -0.4395 13195TIP3 H194208 7.428 4.252 9.924 -0.6688 0.1983 3.0081 13195TIP3 H294209 7.480 4.394 9.938 0.5790 -0.0124 0.9270 13196TIP3 OH294210 6.974 9.569 10.410 0.0374 -0.7080 0.0868 13196TIP3 H194211 7.008 9.581 10.322 0.4302 -0.8562 0.2170 13196TIP3 H294212 7.031 9.622 10.466 -0.6307 -0.0529 0.1728 13197TIP3 OH294213 0.933 5.475 8.063 0.5605 0.1294 -0.3891 13197TIP3 H194214 0.842 5.446 8.070 0.6092 -0.1439 -0.8583 13197TIP3 H294215 0.950 5.520 8.146 -0.1814 0.6938 -0.5312 13198TIP3 OH294216 1.954 9.020 10.749 -0.5068 0.3206 -0.1493 13198TIP3 H194217 1.970 9.091 10.811 0.1146 2.3316 -2.4217 13198TIP3 H294218 1.861 9.030 10.726 -1.1147 -1.3128 1.4118 13199TIP3 OH294219 4.774 4.122 11.687 0.1721 0.4075 0.1732 13199TIP3 H194220 4.831 4.117 11.610 -0.4466 0.0213 -0.2688 13199TIP3 H294221 4.720 4.044 11.682 0.5183 0.0806 1.3288 13200TIP3 OH294222 2.439 0.827 10.585 -0.0298 0.5080 0.1278 13200TIP3 H194223 2.439 0.753 10.646 0.3563 -1.4285 -2.0831 13200TIP3 H294224 2.349 0.834 10.555 -0.3566 1.8726 1.3119 13201TIP3 OH294225 6.620 4.282 10.440 -0.7841 -0.3651 -0.6026 13201TIP3 H194226 6.699 4.229 10.426 -0.2832 0.4171 -0.7685 13201TIP3 H294227 6.645 4.347 10.506 -0.8837 0.7049 -1.5884 13202TIP3 OH294228 3.952 11.282 10.065 -0.7859 -0.1619 0.3446 13202TIP3 H194229 3.929 11.298 10.156 -2.6606 -1.2636 0.1231 13202TIP3 H294230 3.976 11.368 10.031 -0.5222 0.3389 1.7382 13203TIP3 OH294231 0.284 10.509 11.450 -0.1442 -0.4385 -0.0116 13203TIP3 H194232 0.234 10.576 11.402 -1.2126 -1.1255 0.1203 13203TIP3 H294233 0.293 10.545 11.539 0.0336 -0.0944 -0.1650 13204TIP3 OH294234 4.693 1.543 8.728 0.0427 -0.4124 0.1166 13204TIP3 H194235 4.731 1.553 8.641 -0.1411 0.7252 0.1561 13204TIP3 H294236 4.758 1.581 8.787 -0.2601 -0.3033 0.3803 13205TIP3 OH294237 10.621 4.574 10.789 -0.2405 -0.1234 -0.1851 13205TIP3 H194238 10.681 4.615 10.851 -0.4741 -2.0390 1.3809 13205TIP3 H294239 10.599 4.490 10.828 -0.8321 -1.1906 -2.6183 13206TIP3 OH294240 2.399 7.771 9.353 -0.6697 0.3382 -0.7076 13206TIP3 H194241 2.386 7.827 9.276 -0.7376 -0.6318 -1.4155 13206TIP3 H294242 2.384 7.682 9.321 -0.6670 -0.0850 0.4256 13207TIP3 OH294243 2.231 1.343 13.829 -0.3567 0.1789 0.3177 13207TIP3 H194244 2.277 1.276 13.879 0.5796 -0.5987 -1.5013 13207TIP3 H294245 2.295 1.373 13.763 -2.6210 -1.7026 -3.0290 13208TIP3 OH294246 4.407 3.744 10.289 0.3447 0.2263 0.5124 13208TIP3 H194247 4.428 3.794 10.210 0.3133 1.9219 1.5415 13208TIP3 H294248 4.473 3.771 10.353 -1.2431 0.9589 1.8998 13209TIP3 OH294249 7.241 4.772 11.194 0.0896 0.5276 -0.2445 13209TIP3 H194250 7.284 4.687 11.202 -2.0753 -0.4634 2.2436 13209TIP3 H294251 7.305 4.834 11.228 0.8935 -0.4073 0.0186 13210TIP3 OH294252 9.643 2.451 12.331 -0.1084 0.1086 0.4540 13210TIP3 H194253 9.652 2.544 12.307 0.0285 0.5609 2.1231 13210TIP3 H294254 9.549 2.439 12.345 -0.1848 -0.1456 -0.2407 13211TIP3 OH294255 8.166 9.135 13.267 -0.2405 0.0993 -0.5540 13211TIP3 H194256 8.126 9.050 13.283 -1.4612 0.5546 -1.0118 13211TIP3 H294257 8.180 9.138 13.173 1.2608 -0.1940 -0.3587 13212TIP3 OH294258 8.349 8.549 10.924 -0.4635 0.1506 0.3247 13212TIP3 H194259 8.277 8.508 10.971 -1.6504 2.0335 0.2261 13212TIP3 H294260 8.410 8.577 10.992 -1.5833 1.7589 0.7152 13213TIP3 OH294261 5.662 6.039 14.421 0.0915 -0.0516 -0.0110 13213TIP3 H194262 5.721 6.026 14.496 -1.6883 -1.1451 1.2711 13213TIP3 H294263 5.590 6.091 14.455 0.4253 1.5944 -1.6584 13214TIP3 OH294264 5.200 3.835 9.986 -0.3360 0.6549 0.2281 13214TIP3 H194265 5.173 3.887 10.061 0.3003 -0.5967 1.3633 13214TIP3 H294266 5.123 3.833 9.929 -0.4638 2.5559 0.2824 13215TIP3 OH294267 10.400 9.858 9.039 -0.6804 -1.1130 0.1242 13215TIP3 H194268 10.403 9.888 8.948 -0.1488 -0.1070 0.4563 13215TIP3 H294269 10.490 9.866 9.070 -0.6706 -2.3689 0.4656 13216TIP3 OH294270 1.310 8.805 9.820 -0.1129 0.2305 0.6674 13216TIP3 H194271 1.397 8.846 9.822 0.0774 -0.1366 0.1503 13216TIP3 H294272 1.305 8.755 9.902 -0.9119 2.3892 2.0167 13217TIP3 OH294273 0.240 10.712 8.020 -0.9960 -0.8620 0.4702 13217TIP3 H194274 0.170 10.686 7.960 -0.5334 1.1700 -1.0820 13217TIP3 H294275 0.214 10.799 8.050 -0.0329 -0.8559 1.3466 13218TIP3 OH294276 0.937 0.529 12.181 -0.2159 -0.3014 -0.1465 13218TIP3 H194277 1.031 0.513 12.183 -0.3966 -1.3732 0.6007 13218TIP3 H294278 0.900 0.451 12.140 -1.0505 -1.5675 2.7380 13219TIP3 OH294279 10.124 11.010 13.905 0.1382 -0.6787 0.1686 13219TIP3 H194280 10.122 10.970 13.992 -0.8583 -2.0870 -0.4604 13219TIP3 H294281 10.123 10.935 13.845 1.2307 0.2495 -1.0670 13220TIP3 OH294282 5.494 4.220 11.196 -0.0704 0.5611 -0.0419 13220TIP3 H194283 5.418 4.163 11.196 0.1338 0.2815 -0.4634 13220TIP3 H294284 5.546 4.192 11.120 -1.0634 2.7503 -1.6522 13221TIP3 OH294285 3.220 6.633 8.521 -0.7273 0.2225 -0.1368 13221TIP3 H194286 3.286 6.697 8.549 -1.8394 0.5207 2.0676 13221TIP3 H294287 3.203 6.580 8.599 -0.5687 -2.1667 -1.6337 13222TIP3 OH294288 6.230 9.846 14.229 -0.4382 0.3433 -0.0275 13222TIP3 H194289 6.263 9.758 14.241 -0.1042 0.4679 -0.0337 13222TIP3 H294290 6.136 9.839 14.245 -0.1444 0.3467 1.8756 13223TIP3 OH294291 8.802 0.395 11.781 0.2256 0.2897 -0.1967 13223TIP3 H194292 8.742 0.456 11.739 1.0878 0.8163 -0.6913 13223TIP3 H294293 8.828 0.335 11.711 1.6385 1.1445 -0.4397 13224TIP3 OH294294 0.803 5.602 12.842 -0.7936 0.4195 -0.1453 13224TIP3 H194295 0.747 5.635 12.772 0.6023 -0.1878 -1.6130 13224TIP3 H294296 0.838 5.520 12.808 0.9660 0.7705 0.7038 13225TIP3 OH294297 5.921 3.852 9.681 0.7745 -0.3981 -0.1844 13225TIP3 H194298 5.892 3.768 9.648 1.0938 -0.8842 0.7295 13225TIP3 H294299 6.003 3.869 9.635 0.1483 -0.0412 -1.1925 13226TIP3 OH294300 9.087 5.944 14.307 0.0122 0.5037 0.1060 13226TIP3 H194301 9.136 6.006 14.361 1.0922 0.5519 -0.8813 13226TIP3 H294302 9.061 5.874 14.367 0.6900 0.8274 0.7961 13227TIP3 OH294303 11.218 4.662 9.510 0.0166 -0.5691 0.6398 13227TIP3 H194304 11.294 4.719 9.496 -1.8303 1.6945 -0.8539 13227TIP3 H294305 11.208 4.659 9.605 1.3679 -0.1196 0.8267 13228TIP3 OH294306 9.857 3.478 12.559 0.3848 0.1638 -0.2725 13228TIP3 H194307 9.835 3.570 12.573 0.5069 0.5317 -2.2178 13228TIP3 H294308 9.789 3.429 12.606 0.3684 1.2286 0.8480 13229TIP3 OH294309 2.044 2.374 13.862 -0.4317 0.1153 -0.1510 13229TIP3 H194310 2.018 2.462 13.887 0.0493 0.3349 -0.4207 13229TIP3 H294311 2.021 2.320 13.939 -0.7540 0.4639 -0.0011 13230TIP3 OH294312 7.608 11.067 10.433 0.1212 -0.3383 0.0137 13230TIP3 H194313 7.544 11.073 10.504 -0.1123 -0.0499 -0.2188 13230TIP3 H294314 7.680 11.124 10.459 0.2493 -0.5992 0.2369 13231TIP3 OH294315 1.743 8.241 12.928 0.3385 -0.2541 -0.7865 13231TIP3 H194316 1.831 8.224 12.962 -0.2189 -2.9239 -0.4866 13231TIP3 H294317 1.751 8.229 12.833 0.4614 0.4207 -0.8690 13232TIP3 OH294318 11.565 0.222 13.639 -0.5963 -0.0198 0.1410 13232TIP3 H194319 11.570 0.318 13.631 0.6605 0.0394 1.2251 13232TIP3 H294320 11.525 0.208 13.725 -0.2394 -0.4518 0.2393 13233TIP3 OH294321 5.870 4.735 12.691 0.1365 -0.2752 0.1836 13233TIP3 H194322 5.946 4.793 12.695 -0.5444 0.6040 0.9019 13233TIP3 H294323 5.892 4.662 12.749 -0.3608 1.0032 2.0856 13234TIP3 OH294324 11.220 2.310 11.458 0.3108 0.0965 -0.3403 13234TIP3 H194325 11.211 2.381 11.522 -0.4778 0.1237 -0.4639 13234TIP3 H294326 11.214 2.354 11.373 4.7163 0.5540 -0.6212 13235TIP3 OH294327 11.313 0.438 13.544 -0.0279 0.7415 -0.1889 13235TIP3 H194328 11.242 0.498 13.565 -1.5896 -1.1160 0.0780 13235TIP3 H294329 11.325 0.385 13.623 1.5356 0.8701 -0.2932 13236TIP3 OH294330 2.041 4.744 11.037 0.1124 -0.1752 -0.5024 13236TIP3 H194331 2.050 4.681 11.110 1.7534 0.6483 0.0744 13236TIP3 H294332 1.968 4.710 10.985 0.1070 -1.8405 0.4914 13237TIP3 OH294333 1.515 10.544 13.445 0.1651 0.2475 -0.2198 13237TIP3 H194334 1.572 10.620 13.451 0.4394 0.0625 -0.4067 13237TIP3 H294335 1.431 10.573 13.480 0.5816 0.3075 0.7348 13238TIP3 OH294336 8.324 3.939 12.874 0.1991 0.4469 0.1342 13238TIP3 H194337 8.310 3.875 12.944 1.2459 2.0045 1.8768 13238TIP3 H294338 8.419 3.940 12.861 0.0605 0.5165 -1.0131 13239TIP3 OH294339 3.772 7.088 13.449 0.0928 0.0498 -0.3723 13239TIP3 H194340 3.842 7.027 13.425 -0.1385 -0.2471 -0.3026 13239TIP3 H294341 3.710 7.083 13.377 -1.1202 -1.6344 0.7019 13240TIP3 OH294342 10.104 5.996 11.167 -0.3846 0.5448 -0.4859 13240TIP3 H194343 10.061 6.062 11.113 -0.4100 1.4520 0.6104 13240TIP3 H294344 10.197 6.018 11.163 -0.3724 0.5393 -0.2617 13241TIP3 OH294345 4.775 7.829 13.529 0.0294 0.1360 -0.1115 13241TIP3 H194346 4.867 7.805 13.519 0.2220 1.4494 -2.0763 13241TIP3 H294347 4.759 7.825 13.623 2.7513 2.1018 0.5374 13242TIP3 OH294348 2.183 9.121 10.186 0.5650 -0.3907 -0.0727 13242TIP3 H194349 2.236 9.052 10.226 0.6131 0.8165 2.1058 13242TIP3 H294350 2.113 9.136 10.249 -1.3796 -0.6690 -2.0342 13243TIP3 OH294351 7.031 2.620 10.202 0.2748 -0.3618 -0.1836 13243TIP3 H194352 7.028 2.578 10.116 2.6805 0.2011 -0.6063 13243TIP3 H294353 7.057 2.551 10.263 0.5282 -0.3228 -0.2474 13244TIP3 OH294354 2.201 5.904 9.760 0.7137 -0.0256 -0.1326 13244TIP3 H194355 2.229 5.980 9.711 -0.5928 0.8550 0.4319 13244TIP3 H294356 2.107 5.917 9.775 0.6040 -1.3785 0.6098 13245TIP3 OH294357 5.085 2.472 14.076 -0.0501 0.3331 0.3857 13245TIP3 H194358 5.121 2.446 13.991 1.1682 0.8485 0.7320 13245TIP3 H294359 4.992 2.488 14.059 0.5319 2.3489 -1.2947 13246TIP3 OH294360 9.699 4.428 14.111 0.6617 0.7564 0.2468 13246TIP3 H194361 9.671 4.477 14.189 -0.9036 0.2169 0.0573 13246TIP3 H294362 9.753 4.358 14.146 0.5524 0.9326 0.7901 13247TIP3 OH294363 4.649 3.827 9.569 -0.2219 -0.0910 -0.1094 13247TIP3 H194364 4.714 3.843 9.637 0.1881 -1.5369 -0.1449 13247TIP3 H294365 4.624 3.915 9.539 1.0219 0.5076 0.5442 13248TIP3 OH294366 9.821 8.784 9.798 0.4729 -0.3112 -0.7247 13248TIP3 H194367 9.728 8.766 9.812 0.7012 -1.0543 -0.0838 13248TIP3 H294368 9.860 8.779 9.885 1.2851 -1.0673 -1.1178 13249TIP3 OH294369 3.611 3.771 10.861 -0.1105 -0.3707 0.3448 13249TIP3 H194370 3.615 3.864 10.837 -0.0395 -0.3209 0.5455 13249TIP3 H294371 3.525 3.761 10.901 -0.4857 -0.5915 -0.4846 13250TIP3 OH294372 0.271 11.081 8.654 -0.8425 -0.4616 -0.1884 13250TIP3 H194373 0.180 11.103 8.636 -1.0897 -0.9740 0.3590 13250TIP3 H294374 0.307 11.159 8.695 -1.3418 -0.6031 0.5578 13251TIP3 OH294375 3.606 6.244 8.412 -0.6180 0.0607 -0.0396 13251TIP3 H194376 3.585 6.321 8.465 -1.6599 -1.0866 1.3085 13251TIP3 H294377 3.562 6.172 8.457 -0.6849 -1.1385 -1.9398 13252TIP3 OH294378 4.085 3.056 10.150 -0.2032 0.1681 -0.0418 13252TIP3 H194379 4.020 3.117 10.113 -0.8930 -0.5231 0.0042 13252TIP3 H294380 4.132 3.108 10.215 0.2584 1.0833 -1.0636 13253TIP3 OH294381 10.222 0.075 7.615 0.2068 0.3026 -0.2564 13253TIP3 H194382 10.270 0.073 7.532 -0.9760 -1.7544 -0.9593 13253TIP3 H294383 10.147 0.019 7.600 0.0285 -0.2239 2.2726 13254TIP3 OH294384 9.795 9.910 8.621 0.1041 -0.0105 0.1832 13254TIP3 H194385 9.728 9.915 8.689 -0.5897 -0.9745 -0.3961 13254TIP3 H294386 9.751 9.940 8.542 0.6146 0.1708 -0.0367 13255TIP3 OH294387 1.835 4.677 8.074 0.1184 0.2489 0.2676 13255TIP3 H194388 1.866 4.712 7.991 0.4185 -2.3822 -0.8295 13255TIP3 H294389 1.765 4.737 8.101 -0.5579 0.7566 -2.3088 13256TIP3 OH294390 3.069 9.580 10.301 -0.2180 -0.1449 0.0975 13256TIP3 H194391 3.137 9.520 10.271 1.4122 1.6281 -0.0060 13256TIP3 H294392 2.996 9.566 10.241 1.3760 0.3313 -2.0840 13257TIP3 OH294393 4.802 10.994 7.583 0.2369 -0.0691 0.1968 13257TIP3 H194394 4.730 11.003 7.520 -0.7224 1.1158 1.4008 13257TIP3 H294395 4.838 11.082 7.592 0.8975 -0.3803 0.7063 13258TIP3 OH294396 9.966 10.339 13.666 -0.0432 0.8355 0.1699 13258TIP3 H194397 9.956 10.365 13.758 0.6742 -1.7272 1.0318 13258TIP3 H294398 9.882 10.299 13.643 0.7780 -1.3385 0.7409 13259TIP3 OH294399 7.809 4.666 20.666 0.0385 -0.1957 -0.6136 13259TIP3 H194400 7.792 4.582 20.707 -1.0370 0.0227 -0.5843 13259TIP3 H294401 7.876 4.647 20.600 1.2865 -0.6775 0.7255 13260TIP3 OH294402 1.087 2.164 14.133 0.4404 0.0646 -0.0194 13260TIP3 H194403 1.102 2.232 14.068 1.2729 0.7115 0.8157 13260TIP3 H294404 1.111 2.082 14.089 0.6434 0.4534 -0.6298 13261TIP3 OH294405 0.156 4.946 14.033 -0.0967 0.2170 -0.5641 13261TIP3 H194406 0.122 4.954 13.944 -0.3031 0.2440 -0.4821 13261TIP3 H294407 0.179 5.036 14.058 1.9103 -0.0232 -1.3551 13262TIP3 OH294408 8.404 10.983 11.267 -0.3688 -0.1096 -0.0422 13262TIP3 H194409 8.322 10.947 11.301 0.1372 -0.1943 1.1199 13262TIP3 H294410 8.466 10.975 11.339 0.7898 -0.4373 -1.0389 13263TIP3 OH294411 8.781 5.043 10.040 -0.0177 0.8359 0.1132 13263TIP3 H194412 8.798 4.960 10.085 0.9169 2.1952 2.4325 13263TIP3 H294413 8.707 5.024 9.983 1.9226 -2.3018 -1.6112 13264TIP3 OH294414 1.191 9.237 11.728 -0.1272 -0.1614 -0.1639 13264TIP3 H194415 1.201 9.333 11.733 -0.6149 0.0412 -2.0774 13264TIP3 H294416 1.280 9.205 11.713 0.2227 -0.1469 1.7472 13265TIP3 OH294417 9.742 1.191 2.143 0.2838 0.6328 0.2320 13265TIP3 H194418 9.751 1.286 2.147 1.3220 0.5110 2.1773 13265TIP3 H294419 9.832 1.159 2.130 0.1242 -0.1130 0.9267 13266TIP3 OH294420 0.134 10.097 9.702 0.2020 0.0702 -0.9475 13266TIP3 H194421 0.137 10.145 9.785 1.4332 -0.3220 -0.7396 13266TIP3 H294422 0.217 10.049 9.700 -0.1698 -0.5464 -2.0411 13267TIP3 OH294423 6.590 10.578 8.111 0.0216 -0.2398 0.7899 13267TIP3 H194424 6.567 10.566 8.019 -1.1729 -0.1654 1.0643 13267TIP3 H294425 6.563 10.667 8.131 0.6446 -0.1157 1.1227 13268TIP3 OH294426 0.177 3.411 14.333 -0.4227 0.4570 -0.7641 13268TIP3 H194427 0.101 3.358 14.355 -1.3907 0.8145 -2.9753 13268TIP3 H294428 0.246 3.347 14.312 -0.2207 0.1367 0.7653 13269TIP3 OH294429 0.655 6.737 14.696 -0.1714 0.8468 -0.1526 13269TIP3 H194430 0.583 6.752 14.634 -0.9305 1.1222 0.7789 13269TIP3 H294431 0.723 6.800 14.670 -1.4113 2.6279 0.7205 13270TIP3 OH294432 2.618 6.085 11.619 0.0437 0.3238 0.3593 13270TIP3 H194433 2.701 6.120 11.652 -0.6755 2.1873 0.3539 13270TIP3 H294434 2.577 6.046 11.695 0.4480 0.3770 0.6100 13271TIP3 OH294435 1.078 0.173 9.653 0.0298 -0.2967 0.1449 13271TIP3 H194436 1.068 0.202 9.744 -1.0630 -1.4419 0.4163 13271TIP3 H294437 1.017 0.100 9.644 0.4048 -0.4569 -1.4105 13272TIP3 OH294438 7.277 4.961 8.085 -0.6140 -0.0189 -0.5886 13272TIP3 H194439 7.303 5.053 8.093 0.2951 -0.2404 -0.8632 13272TIP3 H294440 7.297 4.923 8.170 0.8338 -0.3819 -1.0506 13273TIP3 OH294441 4.771 1.113 10.579 -0.5015 0.4526 -0.2102 13273TIP3 H194442 4.688 1.066 10.576 -0.9771 1.1157 1.3150 13273TIP3 H294443 4.798 1.109 10.671 0.6932 1.0378 -0.5033 13274TIP3 OH294444 4.876 3.071 10.267 0.1953 -0.4574 -0.0422 13274TIP3 H194445 4.879 3.034 10.178 0.2352 1.1994 -0.7623 13274TIP3 H294446 4.851 3.162 10.254 -1.9220 -0.6887 1.8332 13275TIP3 OH294447 6.985 9.526 0.421 -0.1950 1.3080 -0.9260 13275TIP3 H194448 6.905 9.531 0.473 0.3551 0.8992 -0.0280 13275TIP3 H294449 7.056 9.528 0.485 0.4795 0.1318 -1.6004 13276TIP3 OH294450 0.273 4.598 12.071 -0.4046 -0.6753 0.1558 13276TIP3 H194451 0.297 4.687 12.098 0.5322 -1.1684 1.0556 13276TIP3 H294452 0.335 4.577 12.001 -2.0868 0.1764 -1.6684 13277TIP3 OH294453 1.292 10.568 11.788 -0.3792 0.8372 -0.4630 13277TIP3 H194454 1.371 10.622 11.798 -0.0462 0.4029 -0.7060 13277TIP3 H294455 1.306 10.521 11.706 -1.1083 1.1075 -0.7486 13278TIP3 OH294456 2.402 0.921 9.126 -0.2121 0.0973 -0.6125 13278TIP3 H194457 2.476 0.921 9.186 0.5714 -1.2853 -1.5148 13278TIP3 H294458 2.392 0.830 9.100 -2.6763 0.1166 -0.0268 13279TIP3 OH294459 6.026 7.453 6.922 0.2851 -0.0402 0.4454 13279TIP3 H194460 6.081 7.452 7.000 0.7010 0.2180 0.1621 13279TIP3 H294461 6.078 7.501 6.857 -0.7326 1.1861 0.5042 13280TIP3 OH294462 7.694 6.505 14.835 -0.2416 -0.1037 0.3089 13280TIP3 H194463 7.699 6.457 14.918 0.2576 0.4457 0.6099 13280TIP3 H294464 7.654 6.589 14.858 0.1733 0.1695 0.0561 13281TIP3 OH294465 6.178 0.239 14.209 0.1059 0.3758 -0.4574 13281TIP3 H194466 6.137 0.228 14.295 0.4803 -2.3176 -0.5550 13281TIP3 H294467 6.247 0.173 14.206 0.1970 0.4848 -2.7660 13282TIP3 OH294468 5.278 2.812 12.389 -0.5632 -0.3641 -0.5337 13282TIP3 H194469 5.259 2.752 12.461 0.5905 1.0199 1.0156 13282TIP3 H294470 5.374 2.815 12.385 -0.6069 0.4516 -1.3801 13283TIP3 OH294471 1.242 5.319 10.274 -0.1674 0.3336 -1.0205 13283TIP3 H194472 1.200 5.267 10.343 0.7610 -0.2415 -0.8663 13283TIP3 H294473 1.285 5.390 10.322 -0.8354 0.8423 -1.1643 13284TIP3 OH294474 3.818 6.667 15.021 -0.3077 0.3789 -0.0728 13284TIP3 H194475 3.856 6.626 15.099 0.8015 -1.2481 -1.4028 13284TIP3 H294476 3.886 6.659 14.954 -1.0642 2.1384 -1.1259 13285TIP3 OH294477 8.772 3.240 9.232 0.0113 1.0729 -0.0354 13285TIP3 H194478 8.738 3.153 9.250 1.4766 0.4735 -0.0702 13285TIP3 H294479 8.762 3.251 9.138 1.2241 0.3251 -0.2552 13286TIP3 OH294480 1.571 3.253 8.457 -0.9671 0.1377 -0.0779 13286TIP3 H194481 1.584 3.197 8.534 -3.5303 -0.1863 0.2244 13286TIP3 H294482 1.567 3.342 8.492 -0.3408 0.1745 -0.0914 13287TIP3 OH294483 8.931 4.119 10.313 -0.1106 0.3387 0.3007 13287TIP3 H194484 8.994 4.113 10.241 -0.5850 0.3128 -0.1191 13287TIP3 H294485 8.881 4.038 10.308 -1.1799 1.0090 -0.3196 13288TIP3 OH294486 5.647 8.240 13.778 -0.3462 -0.2011 -0.1820 13288TIP3 H194487 5.721 8.204 13.729 -0.3632 0.6992 -0.8938 13288TIP3 H294488 5.631 8.176 13.847 -0.1129 -1.3542 -1.1555 13289TIP3 OH294489 5.579 8.106 11.591 -0.1520 -0.0733 0.1701 13289TIP3 H194490 5.668 8.124 11.620 0.1795 -0.5310 -0.5297 13289TIP3 H294491 5.532 8.188 11.607 0.4680 0.2744 0.2571 13290TIP3 OH294492 7.805 3.948 14.792 0.1540 -0.3549 0.3144 13290TIP3 H194493 7.738 3.879 14.799 -0.2077 -0.2145 -1.4094 13290TIP3 H294494 7.783 3.994 14.712 0.5269 1.6722 1.3201 13291TIP3 OH294495 8.953 4.657 8.373 0.1984 -0.3030 0.4123 13291TIP3 H194496 9.015 4.706 8.427 0.3149 -0.7594 0.6909 13291TIP3 H294497 9.006 4.622 8.301 0.1323 -0.1073 0.2666 13292TIP3 OH294498 7.207 6.609 13.533 0.1525 -0.2633 0.3575 13292TIP3 H194499 7.218 6.605 13.628 -0.2678 -3.6803 0.3885 13292TIP3 H294500 7.113 6.600 13.519 0.3933 -2.1225 -0.3516 13293TIP3 OH294501 1.891 7.624 13.937 -0.2927 -0.1137 0.4188 13293TIP3 H194502 1.935 7.561 13.994 0.4960 -1.2973 -1.3782 13293TIP3 H294503 1.960 7.655 13.878 -1.2768 0.2204 -0.6027 13294TIP3 OH294504 2.167 10.660 8.684 -0.6191 0.2476 0.7644 13294TIP3 H194505 2.124 10.628 8.605 1.8536 -0.8477 -0.2629 13294TIP3 H294506 2.120 10.740 8.706 -0.6413 1.3343 -2.5963 13295TIP3 OH294507 2.410 6.570 8.411 0.4260 0.4425 -0.3251 13295TIP3 H194508 2.418 6.547 8.503 0.1271 -0.6523 -0.5606 13295TIP3 H294509 2.479 6.520 8.367 1.3640 1.8855 -0.5655 13296TIP3 OH294510 8.154 11.521 9.678 0.0648 0.6670 -0.5453 13296TIP3 H194511 8.151 11.511 9.773 2.6191 -0.1771 -0.4946 13296TIP3 H294512 8.230 11.577 9.662 -0.5967 1.1754 -2.0912 13297TIP3 OH294513 11.375 5.803 13.678 0.2691 0.3256 0.6635 13297TIP3 H194514 11.407 5.868 13.615 1.5869 -1.1282 -0.2321 13297TIP3 H294515 11.454 5.757 13.706 -0.6269 -0.8530 1.3235 13298TIP3 OH294516 5.809 5.172 14.015 -0.3100 0.1709 0.2888 13298TIP3 H194517 5.885 5.225 14.040 -0.6846 1.0309 -0.3384 13298TIP3 H294518 5.738 5.236 14.005 -1.0990 -0.6126 0.7878 13299TIP3 OH294519 4.500 0.013 14.542 0.3653 -0.7810 -0.4808 13299TIP3 H194520 4.533 0.035 14.629 -1.5517 -1.4169 0.4539 13299TIP3 H294521 4.412 0.049 14.540 -0.4476 -2.7066 -1.3178 13300TIP3 OH294522 8.222 2.238 7.278 -0.5446 0.0250 -0.4866 13300TIP3 H194523 8.231 2.177 7.352 -2.4177 1.1115 0.7189 13300TIP3 H294524 8.294 2.215 7.219 -0.6305 -2.7207 0.3442 13301TIP3 OH294525 9.960 3.991 12.668 -0.4336 -0.0485 -0.2953 13301TIP3 H194526 10.029 3.932 12.636 -1.6422 -0.2607 -2.8048 13301TIP3 H294527 9.996 4.031 12.746 2.3877 -0.4142 -1.3118 13302TIP3 OH294528 5.361 10.700 10.671 -0.4323 0.2822 -0.2507 13302TIP3 H194529 5.416 10.698 10.749 0.5447 -3.1185 -0.8678 13302TIP3 H294530 5.422 10.710 10.599 -1.1999 1.8477 -0.7342 13303TIP3 OH294531 7.062 10.972 14.276 -0.3704 -0.0478 -0.9527 13303TIP3 H194532 6.980 10.961 14.324 0.3726 1.5358 0.7998 13303TIP3 H294533 7.126 10.924 14.328 -0.0129 -0.5964 -1.8720 13304TIP3 OH294534 1.847 2.025 8.264 -0.4304 -0.1600 0.4652 13304TIP3 H194535 1.822 2.060 8.350 -0.5375 -1.8607 1.1683 13304TIP3 H294536 1.938 1.997 8.276 -0.3695 -0.1860 -0.0671 13305TIP3 OH294537 3.696 0.421 8.620 -0.0106 0.0564 0.5650 13305TIP3 H194538 3.647 0.345 8.592 -0.2628 0.1914 0.6402 13305TIP3 H294539 3.742 0.392 8.699 1.7095 -0.7208 -0.6381 13306TIP3 OH294540 8.254 9.974 13.316 -0.1593 -0.2097 -0.3004 13306TIP3 H194541 8.266 9.888 13.355 -0.0455 0.4472 1.1879 13306TIP3 H294542 8.165 9.973 13.281 -0.9347 -0.2569 1.5584 13307TIP3 OH294543 5.462 3.641 7.540 0.2700 -0.2430 -0.1461 13307TIP3 H194544 5.486 3.599 7.622 2.4712 -0.7722 -0.9669 13307TIP3 H294545 5.420 3.572 7.489 0.6406 -0.4597 -0.1633 13308TIP3 OH294546 6.068 5.392 9.510 0.4435 0.2146 0.3046 13308TIP3 H194547 5.988 5.413 9.461 0.0641 1.1328 1.2685 13308TIP3 H294548 6.124 5.346 9.447 -1.0316 -0.9022 -0.2419 13309TIP3 OH294549 1.590 5.619 14.098 0.6701 0.2982 -0.1595 13309TIP3 H194550 1.544 5.689 14.142 1.6972 0.3598 0.8567 13309TIP3 H294551 1.522 5.571 14.051 -0.2227 1.1675 0.2210 13310TIP3 OH294552 2.688 3.273 8.471 0.2269 -0.0704 -0.3611 13310TIP3 H194553 2.772 3.317 8.460 0.2339 0.5333 1.5899 13310TIP3 H294554 2.624 3.336 8.436 0.4150 0.5454 0.3751 13311TIP3 OH294555 7.152 8.308 8.154 -0.2883 -0.5159 -0.0720 13311TIP3 H194556 7.100 8.294 8.075 0.4642 -0.0090 -0.6697 13311TIP3 H294557 7.243 8.298 8.126 0.0528 0.7709 0.4587 13312TIP3 OH294558 0.808 10.965 10.076 -0.4825 0.0048 0.4373 13312TIP3 H194559 0.735 10.913 10.109 0.0872 0.9328 3.5013 13312TIP3 H294560 0.872 10.900 10.048 -2.1748 -0.8212 -1.8114 13313TIP3 OH294561 4.592 7.309 10.039 0.0480 -0.0420 -0.1553 13313TIP3 H194562 4.558 7.345 10.122 1.9238 -1.2540 1.2139 13313TIP3 H294563 4.594 7.384 9.980 0.3233 1.2889 1.4584 13314TIP3 OH294564 7.084 10.598 11.227 0.1498 0.4930 0.3310 13314TIP3 H194565 7.009 10.653 11.203 1.6121 1.7361 -1.7554 13314TIP3 H294566 7.157 10.659 11.234 1.1057 -0.7462 1.8151 13315TIP3 OH294567 4.482 9.248 10.553 0.4835 0.5050 -0.3619 13315TIP3 H194568 4.423 9.263 10.479 3.3731 1.3932 -2.6911 13315TIP3 H294569 4.521 9.162 10.535 1.2513 0.7424 0.1191 13316TIP3 OH294570 3.045 6.666 12.024 0.0792 0.2793 0.5241 13316TIP3 H194571 3.114 6.731 12.034 0.0681 0.0774 2.2532 13316TIP3 H294572 3.014 6.650 12.113 -1.6595 -0.2280 -0.1274 13317TIP3 OH294573 4.908 2.915 13.257 -0.2844 0.4560 0.6430 13317TIP3 H194574 4.967 2.911 13.333 -0.1405 0.2336 0.5209 13317TIP3 H294575 4.935 2.993 13.209 -1.2475 1.3765 1.5324 13318TIP3 OH294576 11.420 8.299 12.891 0.2348 -0.2541 -0.9963 13318TIP3 H194577 11.358 8.316 12.819 -1.1186 1.1067 0.4141 13318TIP3 H294578 11.451 8.386 12.916 -0.3277 -0.5557 0.8855 13319TIP3 OH294579 3.667 6.719 15.586 -0.3485 -0.2370 0.0018 13319TIP3 H194580 3.755 6.680 15.587 -0.3413 -0.2139 0.3636 13319TIP3 H294581 3.670 6.785 15.655 -0.6700 -0.2748 0.0503 13320TIP3 OH294582 2.520 9.606 13.544 -0.0571 -0.4447 -0.0359 13320TIP3 H194583 2.537 9.593 13.450 0.5281 -2.1787 0.2747 13320TIP3 H294584 2.511 9.701 13.553 -0.2603 -0.2411 -1.8648 13321TIP3 OH294585 0.683 0.390 9.932 0.3004 -0.2338 0.1563 13321TIP3 H194586 0.764 0.440 9.918 1.3754 -1.7689 0.5686 13321TIP3 H294587 0.622 0.453 9.969 1.5217 0.8429 0.4142 13322TIP3 OH294588 6.735 9.852 8.802 0.2678 -0.4425 0.5171 13322TIP3 H194589 6.691 9.931 8.834 -0.0371 -1.7968 3.9026 13322TIP3 H294590 6.669 9.807 8.750 -0.1229 0.6901 -0.0086 13323TIP3 OH294591 5.968 8.342 11.878 0.1106 -0.6462 -0.2385 13323TIP3 H194592 5.921 8.424 11.861 -1.1202 -1.1371 0.6306 13323TIP3 H294593 5.947 8.321 11.969 -1.5800 -3.1072 -1.0678 13324TIP3 OH294594 0.953 6.636 14.558 0.0751 0.1181 -0.3827 13324TIP3 H194595 0.969 6.606 14.469 1.6926 -0.4901 0.0890 13324TIP3 H294596 0.888 6.575 14.592 0.2419 -0.3024 -0.8010 13325TIP3 OH294597 9.835 8.678 8.992 0.1794 -0.0211 0.0919 13325TIP3 H194598 9.745 8.686 8.960 -0.4819 0.4889 1.9392 13325TIP3 H294599 9.856 8.585 8.982 -1.6243 -0.7265 2.2046 13326TIP3 OH294600 6.958 2.125 12.814 0.2333 0.2232 -0.2407 13326TIP3 H194601 6.993 2.209 12.782 0.1377 1.3864 2.4361 13326TIP3 H294602 7.035 2.070 12.827 0.3573 0.1038 -1.4147 13327TIP3 OH294603 9.107 3.117 11.528 -0.5106 0.4777 -0.4896 13327TIP3 H194604 9.034 3.119 11.466 1.6597 -0.4907 -3.3577 13327TIP3 H294605 9.169 3.182 11.493 1.8200 -1.7685 -0.8428 13328TIP3 OH294606 4.843 4.237 8.715 0.4167 -0.3814 0.0680 13328TIP3 H194607 4.844 4.327 8.683 -0.6231 -0.0885 0.8084 13328TIP3 H294608 4.760 4.202 8.684 0.3554 -0.7566 0.6333 13329TIP3 OH294609 9.888 6.483 13.822 -0.0613 -0.4482 0.0639 13329TIP3 H194610 9.946 6.559 13.832 0.0066 -0.4811 -0.0746 13329TIP3 H294611 9.941 6.409 13.852 -0.1007 -0.4507 0.1267 13330TIP3 OH294612 2.841 2.058 8.495 0.0615 -0.4744 0.1118 13330TIP3 H194613 2.878 1.979 8.535 1.4190 -0.8006 -1.6615 13330TIP3 H294614 2.752 2.032 8.470 0.8508 -1.8582 -1.4462 13331TIP3 OH294615 5.676 6.062 14.708 0.3457 0.2087 -0.8009 13331TIP3 H194616 5.621 6.004 14.761 1.7940 -0.6398 -0.1743 13331TIP3 H294617 5.650 6.151 14.735 -0.1805 -0.1893 0.0312 13332TIP3 OH294618 3.132 4.662 8.211 0.5598 -0.1636 0.2380 13332TIP3 H194619 3.057 4.699 8.165 0.6668 1.3684 1.1934 13332TIP3 H294620 3.123 4.694 8.301 0.8244 -2.3425 1.0838 13333TIP3 OH294621 2.478 8.189 11.749 -0.0028 0.1677 -0.5014 13333TIP3 H194622 2.437 8.273 11.730 -0.3310 0.2912 0.6281 13333TIP3 H294623 2.494 8.149 11.664 -2.0095 0.3559 -1.0121 13334TIP3 OH294624 8.532 5.110 13.945 0.6791 -0.2532 0.4166 13334TIP3 H194625 8.525 5.178 14.011 0.0727 -0.8979 1.0302 13334TIP3 H294626 8.538 5.158 13.862 1.0507 0.5521 0.8991 13335TIP3 OH294627 1.951 5.580 8.281 0.1465 0.4759 -0.1525 13335TIP3 H194628 1.865 5.558 8.244 0.4093 -1.3795 0.2471 13335TIP3 H294629 2.010 5.584 8.205 -0.3783 2.5388 -0.5236 13336TIP3 OH294630 1.636 2.077 11.781 0.2199 0.1522 -0.3608 13336TIP3 H194631 1.675 2.006 11.731 2.3199 -1.2197 2.8852 13336TIP3 H294632 1.647 2.051 11.872 -0.9473 3.6393 0.9488 13337TIP3 OH294633 10.866 2.633 14.031 0.0379 0.2285 -0.1618 13337TIP3 H194634 10.912 2.685 14.096 -1.5885 -0.3789 1.5735 13337TIP3 H294635 10.934 2.606 13.969 2.3726 -1.7612 2.9610 13338TIP3 OH294636 9.735 9.312 11.523 0.3872 -0.1143 -0.2662 13338TIP3 H194637 9.777 9.275 11.445 0.7835 0.4891 -0.3479 13338TIP3 H294638 9.787 9.278 11.596 0.0951 -0.5773 -0.2747 13339TIP3 OH294639 7.626 0.648 8.469 -0.2862 0.0462 0.0148 13339TIP3 H194640 7.627 0.597 8.550 0.9241 0.0266 -0.0035 13339TIP3 H294641 7.581 0.730 8.493 0.1503 0.0840 0.7304 13340TIP3 OH294642 4.207 2.259 9.760 -0.4735 0.4457 -0.3941 13340TIP3 H194643 4.275 2.260 9.828 1.2392 -0.7308 -1.9814 13340TIP3 H294644 4.227 2.336 9.707 -1.1925 0.8089 -0.1452 13341TIP3 OH294645 8.969 7.817 9.300 -0.0288 -0.2290 0.1012 13341TIP3 H194646 8.975 7.909 9.324 -0.9042 0.0549 -0.6740 13341TIP3 H294647 9.051 7.798 9.255 0.2640 0.0982 0.4910 13342TIP3 OH294648 7.210 7.587 11.301 0.3128 0.4002 -0.2317 13342TIP3 H194649 7.233 7.494 11.304 -2.4710 -0.3799 -0.1955 13342TIP3 H294650 7.224 7.618 11.390 1.1480 -0.0123 -0.2119 13343TIP3 OH294651 9.193 5.069 7.936 -0.2889 0.6751 0.3616 13343TIP3 H194652 9.198 5.153 7.890 -0.4529 -0.6923 -2.3690 13343TIP3 H294653 9.129 5.018 7.886 1.5239 -1.8743 0.4170 13344TIP3 OH294654 9.364 0.682 10.558 -0.2749 -0.1196 0.3195 13344TIP3 H194655 9.269 0.686 10.548 -0.4234 -0.2657 1.4948 13344TIP3 H294656 9.378 0.682 10.653 0.9705 1.6001 0.1829 13345TIP3 OH294657 4.336 6.291 14.472 0.4345 -0.1854 -0.3343 13345TIP3 H194658 4.393 6.357 14.511 -0.4326 -0.4287 1.4515 13345TIP3 H294659 4.258 6.339 14.443 -0.2580 -0.4028 1.0936 13346TIP3 OH294660 9.898 5.324 11.128 -0.3355 0.6444 -0.5751 13346TIP3 H194661 9.914 5.375 11.207 0.1799 -0.2510 -0.0865 13346TIP3 H294662 9.847 5.382 11.072 -0.1285 1.5336 0.1378 13347TIP3 OH294663 8.378 2.048 14.131 0.0473 -0.1045 0.6047 13347TIP3 H194664 8.357 2.001 14.050 0.6212 -0.6278 0.7523 13347TIP3 H294665 8.444 1.994 14.173 -0.4559 0.0094 1.5673 13348TIP3 OH294666 6.764 3.840 10.291 0.1759 0.6502 0.2595 13348TIP3 H194667 6.698 3.772 10.295 0.8730 -0.1072 -0.5706 13348TIP3 H294668 6.842 3.796 10.255 1.0770 1.5462 1.0454 13349TIP3 OH294669 0.113 4.172 7.719 -0.1639 0.0232 -0.2533 13349TIP3 H194670 0.079 4.138 7.802 -0.6222 -1.8663 -1.1559 13349TIP3 H294671 0.035 4.206 7.674 -0.3198 -1.0084 -0.8075 13350TIP3 OH294672 8.156 2.861 12.271 -0.2990 0.3873 0.1480 13350TIP3 H194673 8.246 2.863 12.304 -0.3706 0.4174 0.3396 13350TIP3 H294674 8.150 2.778 12.225 -0.1091 0.4769 -0.0432 13351TIP3 OH294675 10.213 3.687 8.273 -0.3684 0.0904 0.0606 13351TIP3 H194676 10.211 3.746 8.349 2.2653 -0.5440 0.6983 13351TIP3 H294677 10.175 3.740 8.202 2.5456 2.9711 0.4013 13352TIP3 OH294678 2.183 6.672 9.637 0.0546 0.0755 0.1993 13352TIP3 H194679 2.104 6.619 9.631 0.0781 -0.0701 0.9782 13352TIP3 H294680 2.233 6.651 9.558 -1.1790 1.0022 -0.8622 13353TIP3 OH294681 8.167 10.903 8.307 0.1818 -0.7480 0.3350 13353TIP3 H194682 8.215 10.826 8.278 -1.0420 -1.4171 0.0487 13353TIP3 H294683 8.145 10.885 8.398 -1.4897 -1.4670 -0.1865 13354TIP3 OH294684 10.512 9.187 10.158 -0.1916 -0.0739 0.1582 13354TIP3 H194685 10.488 9.097 10.177 0.8297 -0.9202 -2.1980 13354TIP3 H294686 10.493 9.199 10.065 -1.3144 2.5172 0.6228 13355TIP3 OH294687 0.673 8.145 14.083 0.1666 0.0979 0.2615 13355TIP3 H194688 0.594 8.159 14.136 -0.8586 0.1080 -1.2147 13355TIP3 H294689 0.670 8.053 14.059 -0.6643 0.5998 -1.7078 13356TIP3 OH294690 7.940 5.443 10.724 -0.3261 0.8718 0.7066 13356TIP3 H194691 7.976 5.512 10.780 -1.3816 0.8614 1.4154 13356TIP3 H294692 7.895 5.384 10.785 -0.1288 -0.0048 0.0164 13357TIP3 OH294693 3.889 0.463 7.577 0.2375 -0.0267 -0.1412 13357TIP3 H194694 3.923 0.522 7.510 2.0543 2.1567 2.4796 13357TIP3 H294695 3.967 0.432 7.623 -0.8549 2.6668 4.1241 13358TIP3 OH294696 8.191 2.638 12.985 -0.1349 -0.3559 0.4685 13358TIP3 H194697 8.177 2.586 12.906 2.0092 -0.6889 0.2583 13358TIP3 H294698 8.281 2.670 12.978 0.5343 -1.2900 3.2640 13359TIP3 OH294699 10.103 3.617 10.831 1.1913 -0.3036 0.2384 13359TIP3 H194700 10.107 3.552 10.901 0.2404 -0.2407 0.3623 13359TIP3 H294701 10.163 3.686 10.857 1.3586 -0.6050 0.6515 13360TIP3 OH294702 0.672 8.827 8.699 0.0819 -0.1734 0.0704 13360TIP3 H194703 0.694 8.739 8.728 -0.2702 -0.4090 -0.3715 13360TIP3 H294704 0.577 8.831 8.706 0.0698 0.0613 -0.2160 13361TIP3 OH294705 6.177 5.673 10.677 0.0685 -0.1949 0.3993 13361TIP3 H194706 6.141 5.760 10.660 -0.6425 -0.7336 -0.9689 13361TIP3 H294707 6.240 5.686 10.749 0.0603 1.4542 0.1261 13362TIP3 OH294708 10.328 9.107 8.930 0.0679 0.9025 0.2276 13362TIP3 H194709 10.317 9.158 8.850 0.1560 -0.5335 -0.7449 13362TIP3 H294710 10.421 9.116 8.952 0.1754 0.8249 -0.1821 13363TIP3 OH294711 1.577 9.176 14.351 -0.2485 -0.0104 -0.4524 13363TIP3 H194712 1.512 9.162 14.282 1.5236 1.6143 -2.6042 13363TIP3 H294713 1.627 9.094 14.353 -1.1605 -0.5773 -0.0841 13364TIP3 OH294714 5.816 2.167 11.167 -0.1057 -0.4388 -0.3878 13364TIP3 H194715 5.858 2.098 11.218 -0.1712 1.0602 1.8613 13364TIP3 H294716 5.723 2.146 11.171 -0.4711 1.1260 2.7711 13365TIP3 OH294717 8.788 6.444 13.273 -0.2113 0.3093 -0.2138 13365TIP3 H194718 8.699 6.479 13.272 -0.4792 -0.2667 1.1088 13365TIP3 H294719 8.808 6.433 13.366 0.9545 -0.2924 -0.5189 13366TIP3 OH294720 3.325 6.277 11.534 -0.2344 0.4007 0.0970 13366TIP3 H194721 3.406 6.281 11.585 -0.3023 -0.5784 0.2967 13366TIP3 H294722 3.335 6.200 11.479 -1.2600 -0.0702 0.5324 13367TIP3 OH294723 7.889 9.112 12.958 0.1494 0.0108 -0.7057 13367TIP3 H194724 7.832 9.090 13.032 -0.5898 2.8029 -0.3056 13367TIP3 H294725 7.948 9.038 12.950 0.1703 -0.4851 2.6034 13368TIP3 OH294726 5.824 0.829 14.073 0.1533 0.3085 0.0160 13368TIP3 H194727 5.909 0.858 14.107 -0.0497 -0.4862 1.2973 13368TIP3 H294728 5.815 0.740 14.106 -0.0671 -0.5440 -2.2423 13369TIP3 OH294729 9.006 11.256 7.124 0.1135 0.1381 0.4429 13369TIP3 H194730 8.954 11.198 7.068 -2.0436 2.1928 0.1427 13369TIP3 H294731 9.072 11.292 7.066 1.1790 -1.5726 0.5242 13370TIP3 OH294732 9.034 9.730 7.959 -0.0161 0.1210 0.0419 13370TIP3 H194733 9.038 9.796 8.028 0.0370 0.3230 -0.1506 13370TIP3 H294734 8.941 9.705 7.955 -0.4379 1.7193 -1.2915 13371TIP3 OH294735 7.795 4.917 13.037 -0.1371 -0.6951 0.3086 13371TIP3 H194736 7.726 4.912 12.971 -0.8659 0.0079 0.9890 13371TIP3 H294737 7.759 4.870 13.112 -0.5970 1.0789 1.2528 13372TIP3 OH294738 2.697 8.023 11.282 -0.4416 0.2903 -0.6047 13372TIP3 H194739 2.758 8.084 11.323 0.0194 0.6587 -1.7868 13372TIP3 H294740 2.666 8.069 11.204 -0.4120 -0.8296 -1.2932 13373TIP3 OH294741 8.674 6.778 13.262 -0.0763 0.5696 0.4920 13373TIP3 H194742 8.754 6.736 13.295 -0.7597 -0.3983 0.9822 13373TIP3 H294743 8.670 6.861 13.310 1.4060 1.3495 -0.6374 13374TIP3 OH294744 4.455 0.800 12.419 -0.1527 -0.0505 0.5677 13374TIP3 H194745 4.398 0.873 12.443 -1.9377 -0.7506 -1.2258 13374TIP3 H294746 4.441 0.789 12.325 3.1995 -0.1145 -0.0611 13375TIP3 OH294747 0.998 6.401 7.875 0.1237 -0.4916 -0.0305 13375TIP3 H194748 1.046 6.465 7.824 -0.9378 0.2978 -0.0861 13375TIP3 H294749 1.016 6.425 7.966 0.4430 -0.6789 -0.0426 13376TIP3 OH294750 7.456 9.033 7.066 -0.3496 0.2319 0.4655 13376TIP3 H194751 7.456 9.090 6.989 0.8069 -0.7425 -0.3004 13376TIP3 H294752 7.549 9.019 7.085 -0.6241 0.3940 2.0107 13377TIP3 OH294753 3.086 8.361 14.597 0.2714 -0.2825 -0.4895 13377TIP3 H194754 3.157 8.372 14.660 -0.1069 -2.4999 0.4418 13377TIP3 H294755 3.128 8.326 14.519 0.2840 -1.2516 -0.0633 13378TIP3 OH294756 5.837 9.631 8.707 0.4396 -0.2184 -0.0342 13378TIP3 H194757 5.770 9.570 8.678 -0.3713 0.3189 0.6722 13378TIP3 H294758 5.800 9.673 8.784 2.4859 -1.5719 1.8259 13379TIP3 OH294759 4.130 7.177 10.262 -0.2833 -0.5541 -0.2198 13379TIP3 H194760 4.209 7.160 10.313 -1.2126 -0.0452 1.4659 13379TIP3 H294761 4.162 7.198 10.174 1.4437 -0.4745 0.3917 13380TIP3 OH294762 9.201 0.131 11.694 -0.2834 0.4562 -0.1399 13380TIP3 H194763 9.264 0.202 11.682 0.7225 -0.2283 0.8351 13380TIP3 H294764 9.213 0.104 11.785 2.8331 -4.0227 -1.5253 13381TIP3 OH294765 10.145 5.259 12.855 0.2775 0.0340 0.3838 13381TIP3 H194766 10.153 5.287 12.946 0.3609 0.5096 0.2373 13381TIP3 H294767 10.230 5.221 12.834 0.0160 -0.7660 0.7214 13382TIP3 OH294768 0.427 9.756 7.294 -0.4848 0.2117 0.2249 13382TIP3 H194769 0.346 9.774 7.246 0.5957 0.0004 -1.7890 13382TIP3 H294770 0.463 9.843 7.313 0.2109 0.3411 -1.4639 13383TIP3 OH294771 8.709 6.168 9.684 -0.0451 0.0928 0.1985 13383TIP3 H194772 8.765 6.246 9.677 -0.4392 0.3034 -0.8706 13383TIP3 H294773 8.637 6.186 9.624 -0.6213 -0.7097 0.6444 13384TIP3 OH294774 5.426 1.916 9.791 -0.4180 -0.0105 -0.4745 13384TIP3 H194775 5.333 1.910 9.772 -0.5729 1.0571 -0.1288 13384TIP3 H294776 5.469 1.879 9.714 -1.1377 -3.4249 0.6116 13385TIP3 OH294777 5.858 5.784 10.758 0.2851 -0.0203 -0.4767 13385TIP3 H194778 5.767 5.755 10.752 0.2300 -0.0273 0.3738 13385TIP3 H294779 5.895 5.762 10.672 -0.5808 0.2441 -0.9343 13386TIP3 OH294780 5.029 6.288 12.791 -0.0959 0.5864 -0.3518 13386TIP3 H194781 5.066 6.205 12.762 0.6531 0.5318 0.7241 13386TIP3 H294782 4.939 6.266 12.816 1.1071 -0.7833 3.4729 13387TIP3 OH294783 2.956 3.330 9.877 -0.7102 -0.3748 0.0736 13387TIP3 H194784 3.038 3.328 9.826 -0.7452 -0.3763 0.0169 13387TIP3 H294785 2.906 3.255 9.843 -0.2197 -1.1230 0.9697 13388TIP3 OH294786 3.774 8.850 10.751 0.0824 -0.2096 -0.2051 13388TIP3 H194787 3.760 8.939 10.782 0.9171 0.2044 -0.9712 13388TIP3 H294788 3.809 8.803 10.827 -0.7685 -0.0045 0.3206 13389TIP3 OH294789 0.412 9.133 14.850 0.6078 0.4000 -0.1323 13389TIP3 H194790 0.506 9.145 14.844 0.7184 -0.7047 -1.2603 13389TIP3 H294791 0.377 9.175 14.771 0.1392 0.8973 0.3316 13390TIP3 OH294792 2.977 9.341 8.175 -0.0654 0.6857 -0.2256 13390TIP3 H194793 3.010 9.254 8.199 -0.4911 1.0167 1.6999 13390TIP3 H294794 2.933 9.372 8.254 -0.9551 2.1718 -1.2748 13391TIP3 OH294795 8.486 7.689 8.801 -0.1071 -0.0971 0.4404 13391TIP3 H194796 8.528 7.702 8.886 -0.4100 0.0685 0.5692 13391TIP3 H294797 8.527 7.611 8.765 -0.0124 -0.1980 0.7626 13392TIP3 OH294798 1.299 7.688 8.691 0.2343 -0.6977 -0.2447 13392TIP3 H194799 1.290 7.741 8.771 2.7028 -1.7201 0.8192 13392TIP3 H294800 1.245 7.611 8.708 0.3327 -0.6640 0.2532 13393TIP3 OH294801 7.822 11.004 9.924 0.0608 0.0228 0.2206 13393TIP3 H194802 7.781 10.949 9.991 -2.3726 -0.3444 -1.4292 13393TIP3 H294803 7.844 11.085 9.970 -2.5913 0.2408 1.3034 13394TIP3 OH294804 5.801 6.609 13.997 -0.3314 0.2541 -0.8052 13394TIP3 H194805 5.827 6.700 13.980 0.7165 -0.1536 -1.5594 13394TIP3 H294806 5.778 6.575 13.910 0.2351 -0.4583 -0.6878 13395TIP3 OH294807 10.880 4.063 12.176 -0.0161 0.1169 -0.7340 13395TIP3 H194808 10.881 4.117 12.255 1.4090 -0.2463 -0.4887 13395TIP3 H294809 10.787 4.048 12.159 -0.3312 -0.4574 1.3030 13396TIP3 OH294810 9.681 3.241 12.546 0.3105 0.2664 -0.2739 13396TIP3 H194811 9.704 3.152 12.518 1.9221 0.9909 -1.4179 13396TIP3 H294812 9.710 3.246 12.637 -1.4986 -0.9192 0.4288 13397TIP3 OH294813 3.096 7.529 8.783 0.6596 -0.1874 -0.5551 13397TIP3 H194814 3.085 7.506 8.690 1.3968 -0.1333 -0.6635 13397TIP3 H294815 3.020 7.491 8.826 0.9478 -1.3194 -0.9930 13398TIP3 OH294816 5.129 3.814 13.035 -0.0954 0.3181 0.2609 13398TIP3 H194817 5.208 3.766 13.061 -0.5725 -0.9629 -0.5791 13398TIP3 H294818 5.153 3.856 12.953 -1.1525 -2.6270 -1.7153 13399TIP3 OH294819 0.322 10.816 9.880 -0.3478 0.1822 0.6807 13399TIP3 H194820 0.340 10.908 9.861 1.1777 -0.1085 0.6171 13399TIP3 H294821 0.402 10.784 9.924 -0.4268 -1.3725 -0.2447 13400TIP3 OH294822 8.976 5.799 9.462 -0.0113 -1.0194 -0.3685 13400TIP3 H194823 9.066 5.825 9.484 -0.0025 0.2635 -1.7680 13400TIP3 H294824 8.964 5.827 9.371 -1.9521 -0.8554 -0.1017 13401TIP3 OH294825 8.323 7.330 8.199 0.1187 0.1558 0.3461 13401TIP3 H194826 8.409 7.291 8.187 0.9662 1.0392 3.0050 13401TIP3 H294827 8.282 7.280 8.270 -0.7296 1.0304 0.5027 13402TIP3 OH294828 7.873 8.393 10.256 -0.4934 -0.4252 0.1025 13402TIP3 H194829 7.957 8.428 10.226 -0.9656 0.9461 0.2754 13402TIP3 H294830 7.828 8.369 10.175 -0.7342 0.8170 -0.1617 13403TIP3 OH294831 9.515 1.372 12.437 0.1684 -0.1097 0.1516 13403TIP3 H194832 9.539 1.330 12.354 -0.6578 -0.3739 0.0392 13403TIP3 H294833 9.450 1.438 12.412 0.2293 0.0994 0.5444 13404TIP3 OH294834 1.320 5.508 8.563 0.1128 0.2206 0.0739 13404TIP3 H194835 1.302 5.578 8.502 -4.1612 0.4046 1.2027 13404TIP3 H294836 1.373 5.549 8.632 -2.1882 2.4419 0.6669 13405TIP3 OH294837 4.817 8.986 8.242 -0.0087 -0.4899 -0.2121 13405TIP3 H194838 4.908 9.012 8.229 0.4735 -2.4745 -1.2654 13405TIP3 H294839 4.776 8.996 8.156 -0.5742 -0.3593 0.0682 13406TIP3 OH294840 8.138 9.560 7.085 0.2448 -0.4336 0.0118 13406TIP3 H194841 8.058 9.540 7.035 -0.9522 0.4083 1.4967 13406TIP3 H294842 8.111 9.628 7.147 2.8120 1.9856 -1.3034 13407TIP3 OH294843 1.086 5.080 7.748 -0.4402 0.2891 0.2450 13407TIP3 H194844 1.154 5.139 7.715 -1.1639 0.8781 -0.2109 13407TIP3 H294845 1.047 5.127 7.822 -1.9249 1.0169 -0.9408 13408TIP3 OH294846 4.746 9.608 8.475 -0.1340 -0.2088 -0.0669 13408TIP3 H194847 4.836 9.616 8.508 -0.3492 2.6847 0.0287 13408TIP3 H294848 4.713 9.528 8.516 1.3475 0.3971 2.5381 13409TIP3 OH294849 4.464 4.232 11.878 0.1307 -0.1551 0.8672 13409TIP3 H194850 4.523 4.292 11.834 -0.6977 1.4549 1.8771 13409TIP3 H294851 4.382 4.281 11.888 -0.3040 -1.1248 2.4842 13410TIP3 OH294852 0.806 3.205 11.054 -0.5720 -0.5544 0.4412 13410TIP3 H194853 0.888 3.197 11.005 -0.8096 2.4632 -0.6745 13410TIP3 H294854 0.832 3.196 11.145 0.8891 -0.4420 0.0666 13411TIP3 OH294855 8.160 10.686 8.855 -0.6864 -0.2159 0.1180 13411TIP3 H194856 8.086 10.625 8.860 0.8712 -2.3100 -0.9181 13411TIP3 H294857 8.211 10.656 8.780 1.6673 0.6420 1.2790 13412TIP3 OH294858 8.497 9.984 9.207 0.0217 0.0278 0.2135 13412TIP3 H194859 8.418 9.937 9.230 1.2806 -1.7415 1.1412 13412TIP3 H294860 8.553 9.976 9.285 0.4223 2.8748 0.3409 13413TIP3 OH294861 3.132 3.772 8.199 0.2775 0.1289 0.0190 13413TIP3 H194862 3.046 3.748 8.164 0.3404 0.2848 -0.2440 13413TIP3 H294863 3.183 3.691 8.193 -0.6296 -0.7649 2.6873 13414TIP3 OH294864 5.466 7.319 12.865 -0.3188 0.3650 -0.0410 13414TIP3 H194865 5.448 7.241 12.813 -0.3549 1.3558 -1.6123 13414TIP3 H294866 5.478 7.287 12.954 -1.2349 -1.3155 -0.4769 13415TIP3 OH294867 5.975 11.092 9.289 0.6126 0.3239 -0.9389 13415TIP3 H194868 6.028 11.075 9.366 -0.6340 -1.8009 -0.4876 13415TIP3 H294869 5.891 11.122 9.323 0.5129 0.7572 -1.5390 13416TIP3 OH294870 0.123 10.127 12.772 -0.1388 0.6656 -0.1930 13416TIP3 H194871 0.166 10.110 12.856 -0.2101 -0.1007 -0.3044 13416TIP3 H294872 0.033 10.094 12.784 -0.6963 2.1800 0.0155 13417TIP3 OH294873 2.858 9.427 9.512 0.2280 -0.4721 0.2555 13417TIP3 H194874 2.895 9.510 9.544 0.4463 -0.9311 1.2303 13417TIP3 H294875 2.931 9.365 9.518 0.6463 -0.3226 -2.3327 13418TIP3 OH294876 3.090 4.745 13.999 0.3982 0.2825 0.0092 13418TIP3 H194877 3.182 4.728 13.977 0.2775 -2.6440 1.2604 13418TIP3 H294878 3.091 4.759 14.093 -0.5059 -0.7050 0.1821 13419TIP3 OH294879 6.272 3.207 7.740 -0.2204 0.1475 0.1189 13419TIP3 H194880 6.280 3.129 7.795 0.5351 0.0220 -0.1565 13419TIP3 H294881 6.354 3.210 7.691 0.0487 1.4662 0.5984 13420TIP3 OH294882 6.438 0.586 8.606 -0.1248 0.1662 0.1848 13420TIP3 H194883 6.355 0.614 8.644 -0.1608 -0.5764 0.6679 13420TIP3 H294884 6.499 0.658 8.626 -0.0789 -0.3124 1.8796 13421TIP3 OH294885 11.346 1.218 15.595 -0.3691 0.4229 -0.1328 13421TIP3 H194886 11.349 1.303 15.638 -0.9174 0.4272 -0.0925 13421TIP3 H294887 11.422 1.218 15.537 -0.1435 0.7812 0.1569 13422TIP3 OH294888 0.282 2.996 9.788 -0.0724 -0.6427 0.2585 13422TIP3 H194889 0.346 3.039 9.732 1.4236 -1.3146 1.3671 13422TIP3 H294890 0.266 2.912 9.747 -0.5789 -0.3091 -0.2394 13423TIP3 OH294891 2.963 5.316 11.645 -0.4924 -0.5225 -0.0494 13423TIP3 H194892 3.035 5.369 11.609 -0.3074 -0.0819 0.9210 13423TIP3 H294893 2.925 5.272 11.569 -1.8307 2.3643 -1.2197 13424TIP3 OH294894 10.851 7.836 10.547 0.0711 -0.0112 0.5436 13424TIP3 H194895 10.845 7.901 10.617 -1.6411 1.7273 -1.0783 13424TIP3 H294896 10.936 7.852 10.506 0.2479 0.2794 1.0200 13425TIP3 OH294897 2.452 4.445 11.634 0.3567 -0.5266 0.1492 13425TIP3 H194898 2.468 4.381 11.704 1.6764 -0.6393 -0.2386 13425TIP3 H294899 2.531 4.498 11.631 -0.5258 0.8283 0.1219 13426TIP3 OH294900 9.418 8.691 8.301 -0.4870 -0.5675 -0.2785 13426TIP3 H194901 9.504 8.706 8.341 -0.3645 -2.7556 0.4185 13426TIP3 H294902 9.415 8.751 8.227 0.9951 0.6583 0.5915 13427TIP3 OH294903 7.369 1.226 12.438 -0.0451 -0.0522 0.0882 13427TIP3 H194904 7.406 1.225 12.527 1.3260 -3.4897 -0.3577 13427TIP3 H294905 7.416 1.296 12.393 0.4010 0.6788 1.6067 13428TIP3 OH294906 0.632 9.389 9.862 -0.4691 -0.4152 0.1463 13428TIP3 H194907 0.589 9.306 9.839 -0.8156 0.0021 -0.7334 13428TIP3 H294908 0.679 9.415 9.783 -0.6346 0.4001 0.3079 13429TIP3 OH294909 1.310 3.268 12.093 0.5588 -0.8956 0.2899 13429TIP3 H194910 1.259 3.266 12.174 -1.6291 1.0128 -0.9202 13429TIP3 H294911 1.367 3.345 12.103 0.6910 -0.9885 0.2484 13430TIP3 OH294912 1.602 0.980 8.148 -0.3159 -0.0684 -0.3312 13430TIP3 H194913 1.645 0.984 8.233 -0.8362 0.5815 -0.0841 13430TIP3 H294914 1.616 0.891 8.117 0.0332 -0.2538 0.3563 13431TIP3 OH294915 7.194 3.696 14.353 0.1708 -0.5452 0.3313 13431TIP3 H194916 7.236 3.715 14.437 -1.2605 0.7818 0.7873 13431TIP3 H294917 7.176 3.781 14.314 0.4610 -1.1318 -1.1699 13432TIP3 OH294918 7.781 10.449 13.257 -0.1741 0.5350 -0.0085 13432TIP3 H194919 7.871 10.478 13.243 0.5454 -1.3531 0.4096 13432TIP3 H294920 7.767 10.460 13.351 -0.7156 1.6827 -0.2139 13433TIP3 OH294921 11.413 8.197 9.852 -0.1470 0.3370 0.4122 13433TIP3 H194922 11.455 8.229 9.932 -0.7294 -1.2828 1.4159 13433TIP3 H294923 11.337 8.254 9.841 1.5294 2.4712 -0.7055 13434TIP3 OH294924 6.675 9.520 8.753 -0.0516 0.0534 -0.2348 13434TIP3 H194925 6.667 9.572 8.834 -1.6489 1.7785 -1.4105 13434TIP3 H294926 6.604 9.456 8.759 -1.3733 1.3667 -1.0052 13435TIP3 OH294927 9.103 9.071 7.945 -0.3838 0.5086 0.1190 13435TIP3 H194928 9.089 9.166 7.942 1.3330 0.7546 -0.8250 13435TIP3 H294929 9.159 9.052 7.870 -0.9416 -1.3140 0.1212 13436TIP3 OH294930 7.669 6.365 8.764 -0.1703 0.3135 0.4585 13436TIP3 H194931 7.743 6.419 8.794 3.1563 -2.6625 -1.6218 13436TIP3 H294932 7.653 6.305 8.836 0.0330 0.4136 0.5906 13437TIP3 OH294933 6.984 5.424 12.602 -0.3382 0.0640 -0.4275 13437TIP3 H194934 7.073 5.395 12.624 -0.9365 -2.6682 -1.2812 13437TIP3 H294935 6.933 5.407 12.681 -0.6692 -1.1962 -0.8948 13438TIP3 OH294936 0.820 5.737 13.350 -0.2337 0.4144 -0.5358 13438TIP3 H194937 0.778 5.723 13.266 -1.3331 -0.8018 0.1830 13438TIP3 H294938 0.833 5.832 13.355 -1.6773 0.6774 -1.3409 13439TIP3 OH294939 3.420 5.212 8.406 0.0909 0.3590 0.0809 13439TIP3 H194940 3.375 5.127 8.400 -0.5799 0.6127 1.3266 13439TIP3 H294941 3.509 5.189 8.434 0.0562 0.0265 -0.0717 13440TIP3 OH294942 0.493 0.329 10.785 0.0160 -0.7394 -0.5083 13440TIP3 H194943 0.579 0.309 10.750 0.1461 0.4872 -0.9517 13440TIP3 H294944 0.505 0.329 10.880 1.4256 2.8014 -0.5248 13441TIP3 OH294945 9.680 3.426 11.180 -0.4250 -0.2741 -0.1841 13441TIP3 H194946 9.664 3.370 11.104 -1.0978 -0.5388 0.1458 13441TIP3 H294947 9.594 3.438 11.220 -0.1764 0.3908 0.1758 13442TIP3 OH294948 8.028 5.994 9.424 0.7905 0.3243 0.2223 13442TIP3 H194949 7.974 5.996 9.502 -0.0474 0.0950 -0.3453 13442TIP3 H294950 8.030 5.902 9.398 0.9340 0.4213 -0.1176 13443TIP3 OH294951 4.229 9.626 10.292 -0.4544 -0.1480 -0.4126 13443TIP3 H194952 4.278 9.594 10.217 -1.6327 -0.0710 -1.2445 13443TIP3 H294953 4.263 9.577 10.367 1.3692 0.4271 -0.8252 13444TIP3 OH294954 4.799 9.488 9.327 0.4198 -0.4242 0.3618 13444TIP3 H194955 4.758 9.547 9.264 2.5668 1.5141 0.6702 13444TIP3 H294956 4.862 9.437 9.276 -1.1364 -2.3008 0.1711 13445TIP3 OH294957 5.496 5.777 11.636 -0.2470 0.1847 -0.3509 13445TIP3 H194958 5.436 5.815 11.700 0.3927 -0.0506 0.4121 13445TIP3 H294959 5.466 5.687 11.625 -0.4567 0.2738 -0.5035 13446TIP3 OH294960 8.100 8.989 9.519 0.8187 -0.6473 0.4156 13446TIP3 H194961 8.031 8.995 9.585 0.6197 0.2989 0.1344 13446TIP3 H294962 8.058 9.015 9.437 1.3021 -0.8884 0.0820 13447TIP3 OH294963 4.507 8.075 11.517 0.0696 -0.0242 -0.1730 13447TIP3 H194964 4.561 7.998 11.500 1.2529 0.7747 -0.1564 13447TIP3 H294965 4.552 8.121 11.587 -0.1553 1.1255 -0.7561 13448TIP3 OH294966 9.764 8.117 7.806 0.2157 -0.0989 -0.0389 13448TIP3 H194967 9.775 8.045 7.868 1.2572 0.4325 0.4134 13448TIP3 H294968 9.685 8.095 7.757 -0.0575 -1.0220 0.8019 13449TIP3 OH294969 1.686 9.787 10.594 0.2126 0.1328 0.0472 13449TIP3 H194970 1.649 9.718 10.539 -0.4130 0.1399 0.4464 13449TIP3 H294971 1.734 9.741 10.662 -0.1946 0.0914 0.3061 13450TIP3 OH294972 7.167 10.460 12.846 0.9016 -0.1132 -0.1896 13450TIP3 H194973 7.231 10.420 12.787 0.5672 -1.2025 0.1631 13450TIP3 H294974 7.095 10.485 12.789 -0.3041 -2.9613 -0.0912 13451TIP3 OH294975 11.520 9.183 12.939 0.0146 -0.2807 0.5993 13451TIP3 H194976 11.431 9.169 12.905 0.6694 -0.1280 -1.3130 13451TIP3 H294977 11.575 9.130 12.881 1.2018 -0.2266 1.6524 13452TIP3 OH294978 8.495 5.979 10.748 -0.2535 -0.3160 -0.2967 13452TIP3 H194979 8.569 5.973 10.807 -0.5144 -0.3045 0.0361 13452TIP3 H294980 8.484 5.890 10.714 1.1141 0.0621 -1.8479 13453TIP3 OH294981 7.985 10.559 12.061 -0.1353 0.7423 -0.2045 13453TIP3 H194982 7.902 10.551 12.013 -0.5543 0.5274 0.5353 13453TIP3 H294983 7.996 10.653 12.073 -1.0934 0.7293 1.0449 13454TIP3 OH294984 4.786 10.167 10.898 0.1449 0.0771 0.3030 13454TIP3 H194985 4.878 10.192 10.891 0.5438 -1.4776 -0.4168 13454TIP3 H294986 4.787 10.086 10.949 -0.9958 0.8649 1.6483 13455TIP3 OH294987 6.443 9.042 15.631 0.0349 -0.0859 0.1575 13455TIP3 H194988 6.362 9.049 15.581 1.2577 -1.3788 -2.2319 13455TIP3 H294989 6.435 8.958 15.678 0.9425 -1.6311 -2.2300 13456TIP3 OH294990 4.288 9.512 9.357 -0.4992 0.6028 -0.9619 13456TIP3 H194991 4.351 9.518 9.286 0.2798 1.8475 -0.2027 13456TIP3 H294992 4.326 9.564 9.428 -1.1426 -0.7628 0.4486 13457TIP3 OH294993 4.888 5.661 12.270 0.1451 0.4428 -0.4897 13457TIP3 H194994 4.878 5.610 12.350 1.0067 -0.8303 -1.1726 13457TIP3 H294995 4.949 5.731 12.294 -1.0742 1.2279 0.4586 13458TIP3 OH294996 8.839 2.435 13.995 -0.3891 -0.5440 -0.6262 13458TIP3 H194997 8.900 2.417 13.923 -0.9935 -0.5234 -1.1538 13458TIP3 H294998 8.871 2.382 14.067 0.1911 -0.6193 -0.9333 13459TIP3 OH294999 8.469 9.124 10.121 -0.6158 -0.1003 -0.2381 13459TIP3 H195000 8.376 9.129 10.143 0.0263 0.3267 2.8554 13459TIP3 H295001 8.500 9.045 10.167 1.5792 2.7990 3.9026 13460TIP3 OH295002 9.394 2.446 12.440 -0.2430 -0.1387 -0.4286 13460TIP3 H195003 9.329 2.513 12.460 0.6025 -0.0870 2.6411 13460TIP3 H295004 9.359 2.365 12.479 0.0522 -0.8774 -1.6260 13461TIP3 OH295005 6.109 6.086 9.971 0.3899 -0.1429 -0.1729 13461TIP3 H195006 6.194 6.065 9.932 -0.5229 -1.0812 -1.7383 13461TIP3 H295007 6.095 6.018 10.037 0.3359 -0.6738 -0.7298 13462TIP3 OH295008 1.010 3.833 13.415 -0.5911 0.1165 -0.0039 13462TIP3 H195009 1.080 3.775 13.385 -0.9791 -0.2951 -0.1247 13462TIP3 H295010 1.035 3.856 13.504 0.4374 1.1377 -0.5328 13463TIP3 OH295011 9.010 5.878 12.155 -0.2032 0.1764 -0.6577 13463TIP3 H195012 9.100 5.848 12.141 -0.3743 -0.3514 -0.6710 13463TIP3 H295013 8.988 5.925 12.075 1.0715 2.9750 0.4910 13464TIP3 OH295014 7.374 8.154 10.226 -0.0925 -0.4051 0.1007 13464TIP3 H195015 7.291 8.127 10.265 -0.2554 0.7799 0.5983 13464TIP3 H295016 7.439 8.140 10.295 0.4053 -2.7388 -0.7613 13465TIP3 OH295017 8.942 8.814 7.488 -0.5504 0.1982 -0.1668 13465TIP3 H195018 8.987 8.851 7.563 -0.0519 0.8044 -0.7456 13465TIP3 H295019 8.850 8.835 7.502 -0.4530 0.3331 0.2597 13466TIP3 OH295020 7.128 5.486 8.428 -0.4072 0.2480 -0.0104 13466TIP3 H195021 7.095 5.412 8.376 -0.7222 -0.5832 1.3338 13466TIP3 H295022 7.060 5.553 8.420 -1.0341 -0.3398 0.3308 13467TIP3 OH295023 9.965 7.598 8.598 -0.9139 0.3020 -0.2824 13467TIP3 H195024 9.999 7.607 8.509 -2.1283 1.6186 -0.6481 13467TIP3 H295025 10.018 7.659 8.650 -0.4564 -0.1891 -0.1641 13468TIP3 OH295026 4.966 5.058 8.843 0.4182 0.5490 0.3597 13468TIP3 H195027 4.888 5.093 8.888 1.3917 2.0726 0.9588 13468TIP3 H295028 4.982 5.121 8.772 0.8536 0.0054 -0.0233 13469TIP3 OH295029 5.985 9.998 10.991 0.1574 0.4892 -0.0402 13469TIP3 H195030 6.073 10.037 10.989 -0.6729 2.4907 -1.0810 13469TIP3 H295031 6.000 9.904 10.980 2.2207 0.6201 1.1838 13470TIP3 OH295032 8.472 4.062 12.573 -0.0588 -0.6157 -0.3899 13470TIP3 H195033 8.517 3.980 12.596 0.2875 -0.4756 -0.5556 13470TIP3 H295034 8.486 4.071 12.478 -1.7677 -1.3726 -0.7586 13471TIP3 OH295035 8.147 9.640 7.561 0.5180 0.4921 -0.3611 13471TIP3 H195036 8.119 9.561 7.515 0.4469 0.2753 0.0423 13471TIP3 H295037 8.205 9.685 7.500 1.4588 -0.4426 -0.1879 13472TIP3 OH295038 2.244 7.082 11.741 0.4262 0.0153 -0.9571 13472TIP3 H195039 2.268 7.175 11.735 0.5304 0.0857 0.2711 13472TIP3 H295040 2.290 7.040 11.668 2.0876 0.5854 -0.2805 13473TIP3 OH295041 7.872 0.052 9.778 -0.1511 0.6164 -0.1549 13473TIP3 H195042 7.937 0.074 9.844 -1.0640 1.4335 0.5106 13473TIP3 H295043 7.833 -0.030 9.810 -0.9804 1.2992 0.6642 13474TIP3 OH295044 6.274 8.016 7.223 -0.5662 -0.3159 0.0379 13474TIP3 H195045 6.361 7.980 7.240 0.2138 0.3538 -2.1640 13474TIP3 H295046 6.216 7.940 7.230 0.1882 -0.8180 1.3507 13475TIP3 OH295047 9.316 3.656 3.666 0.3097 -0.1535 0.9029 13475TIP3 H195048 9.363 3.629 3.588 -1.4878 -0.1993 -0.2249 13475TIP3 H295049 9.378 3.642 3.738 1.2684 -2.1907 -0.2350 13476TIP3 OH295050 4.563 1.082 9.787 -0.2481 0.1768 -0.5887 13476TIP3 H195051 4.485 1.036 9.817 -0.4309 -0.2133 -1.6223 13476TIP3 H295052 4.634 1.046 9.840 -0.6657 0.0074 -0.1447 13477TIP3 OH295053 0.196 4.449 13.285 0.3023 0.0805 -0.1538 13477TIP3 H195054 0.121 4.434 13.343 -0.5925 4.0454 0.0214 13477TIP3 H295055 0.234 4.362 13.271 -4.6236 -2.2886 -0.7461 13478TIP3 OH295056 7.626 7.873 8.904 -0.0681 0.3156 0.3425 13478TIP3 H195057 7.694 7.813 8.935 0.5860 1.4747 1.2554 13478TIP3 H295058 7.647 7.886 8.811 1.6986 1.5202 0.8478 13479TIP3 OH295059 5.825 8.324 9.899 0.4319 -0.4989 -0.1138 13479TIP3 H195060 5.769 8.395 9.929 -0.1133 -1.0249 0.1494 13479TIP3 H295061 5.764 8.254 9.874 0.9342 -0.6526 -0.9455 13480TIP3 OH295062 10.089 1.524 12.939 0.3869 -0.2464 -0.5164 13480TIP3 H195063 10.031 1.599 12.952 2.0022 1.1463 -0.8847 13480TIP3 H295064 10.032 1.448 12.945 -1.1481 0.9480 0.9961 13481TIP3 OH295065 0.087 9.402 2.805 -0.1013 -0.2817 0.5221 13481TIP3 H195066 0.175 9.388 2.771 -0.2419 -1.1510 0.4830 13481TIP3 H295067 0.091 9.487 2.849 0.3244 0.4319 -0.8464 13482TIP3 OH295068 7.184 3.810 9.319 -0.1911 -0.1509 -0.5275 13482TIP3 H195069 7.127 3.751 9.368 1.5906 -1.5083 0.0078 13482TIP3 H295070 7.200 3.765 9.236 0.8095 -0.2121 -0.3045 13483TIP3 OH295071 7.613 7.856 9.592 0.3431 0.5796 -0.0421 13483TIP3 H195072 7.577 7.922 9.534 -1.1445 -2.5091 -3.0234 13483TIP3 H295073 7.706 7.851 9.568 0.7570 2.2973 1.0725 13484TIP3 OH295074 7.727 1.985 13.365 0.0168 0.5247 0.1022 13484TIP3 H195075 7.812 2.029 13.367 0.7727 -0.6977 -2.0534 13484TIP3 H295076 7.748 1.892 13.362 -1.3244 0.2229 -1.7750 13485TIP3 OH295077 8.808 9.258 7.801 0.0081 -0.2594 -0.6312 13485TIP3 H195078 8.776 9.295 7.718 -1.2971 -1.5636 -0.7443 13485TIP3 H295079 8.789 9.165 7.795 -2.1750 -0.1163 1.9987 13486TIP3 OH295080 5.404 0.862 8.587 -0.1089 -0.4807 -0.6993 13486TIP3 H195081 5.324 0.892 8.630 -0.2245 1.2353 -1.9959 13486TIP3 H295082 5.390 0.769 8.572 -0.6912 -0.8176 1.4960 13487TIP3 OH295083 10.588 8.446 10.786 -0.0673 0.4262 0.5082 13487TIP3 H195084 10.502 8.421 10.820 0.3405 -0.3082 1.0444 13487TIP3 H295085 10.576 8.535 10.754 -1.5554 -0.3808 -1.3850 13488TIP3 OH295086 11.530 2.792 11.134 0.3657 -0.4009 0.2819 13488TIP3 H195087 11.448 2.830 11.167 0.1138 -0.1409 -0.6131 13488TIP3 H295088 11.598 2.852 11.165 0.0471 0.3496 -0.4341 13489TIP3 OH295089 0.331 6.454 9.252 0.1071 0.6644 0.0807 13489TIP3 H195090 0.387 6.407 9.314 1.9339 -0.1106 -2.0057 13489TIP3 H295091 0.259 6.394 9.234 1.3281 -0.5302 -0.9991 13490TIP3 OH295092 7.474 11.371 15.524 0.5070 0.2150 0.0335 13490TIP3 H195093 7.503 11.331 15.442 -0.6742 1.0881 -0.8511 13490TIP3 H295094 7.468 11.298 15.586 1.6561 -0.4171 -0.5614 13491TIP3 OH295095 9.795 10.297 21.755 -0.7416 -0.0944 -0.3666 13491TIP3 H195096 9.751 10.362 21.810 -0.8076 -0.1047 -0.4072 13491TIP3 H295097 9.826 10.347 21.680 -0.7966 -0.1109 -0.4010 13492TIP3 OH295098 0.422 1.844 14.201 -0.0985 0.4987 0.2238 13492TIP3 H195099 0.466 1.925 14.227 2.8070 -0.2873 -1.7460 13492TIP3 H295100 0.373 1.868 14.122 -0.3833 0.6190 0.4347 13493TIP3 OH295101 0.688 0.198 7.687 -0.0166 -0.7166 -0.2479 13493TIP3 H195102 0.701 0.292 7.698 2.4030 -1.1353 1.2195 13493TIP3 H295103 0.757 0.172 7.625 0.3668 -1.7299 0.5814 13494TIP3 OH295104 8.881 8.787 12.999 -0.6474 -0.1930 0.3589 13494TIP3 H195105 8.836 8.867 12.971 0.2219 -0.2219 -1.2109 13494TIP3 H295106 8.825 8.716 12.967 -1.1237 -0.2487 1.2590 13495TIP3 OH295107 8.601 1.646 11.761 -0.2323 0.0354 0.0429 13495TIP3 H195108 8.662 1.638 11.687 -0.0333 -3.1155 0.3902 13495TIP3 H295109 8.653 1.684 11.831 0.0094 1.6188 -0.9501 13496TIP3 OH295110 8.374 5.950 13.265 0.1936 -0.4068 0.5315 13496TIP3 H195111 8.279 5.946 13.280 0.1486 -1.4612 0.0352 13496TIP3 H295112 8.395 5.866 13.225 0.9996 0.6506 -1.3705 13497TIP3 OH295113 7.825 6.705 10.297 0.6640 -0.6699 0.1869 13497TIP3 H195114 7.785 6.627 10.258 -0.4703 0.8602 -1.9804 13497TIP3 H295115 7.777 6.719 10.378 0.0920 -1.5839 0.0185 13498TIP3 OH295116 0.859 7.764 7.750 -0.5157 0.1811 -0.3150 13498TIP3 H195117 0.845 7.749 7.844 -1.0853 0.0542 -0.4195 13498TIP3 H295118 0.952 7.746 7.737 -0.8139 -1.6614 -0.1175 13499TIP3 OH295119 11.029 3.486 12.518 -0.1419 -0.2417 -0.3909 13499TIP3 H195120 11.067 3.453 12.437 -1.5409 -1.7377 -0.4847 13499TIP3 H295121 11.049 3.419 12.583 -0.6166 0.0739 0.0851 13500TIP3 OH295122 9.218 2.847 14.690 0.1070 0.2337 -0.0958 13500TIP3 H195123 9.145 2.785 14.690 -1.1130 1.5009 2.6274 13500TIP3 H295124 9.232 2.869 14.782 1.6695 2.6288 -0.7915 13501TIP3 OH295125 0.873 4.166 12.678 0.3726 0.0938 0.2277 13501TIP3 H195126 0.950 4.215 12.705 0.5974 -0.8520 1.3658 13501TIP3 H295127 0.804 4.232 12.668 1.1489 0.8580 -0.1390 13502TIP3 OH295128 9.824 8.398 11.257 0.2415 0.5872 0.1654 13502TIP3 H195129 9.877 8.374 11.181 -1.1551 0.2975 -0.7624 13502TIP3 H295130 9.886 8.402 11.330 1.2258 -1.7129 -0.4619 13503TIP3 OH295131 10.133 11.410 11.540 -0.7105 0.3183 -0.0971 13503TIP3 H195132 10.189 11.388 11.614 -0.3021 0.2469 -0.4215 13503TIP3 H295133 10.057 11.453 11.578 0.5747 2.4506 0.1732 13504TIP3 OH295134 2.919 4.316 13.513 0.1981 0.2699 -0.1434 13504TIP3 H195135 2.881 4.392 13.557 1.5264 1.8472 -1.5496 13504TIP3 H295136 3.006 4.345 13.487 2.1102 -2.8006 2.0359 13505TIP3 OH295137 11.459 5.623 8.543 0.2715 -0.2620 0.1954 13505TIP3 H195138 11.505 5.547 8.506 -0.7041 -1.0610 0.5864 13505TIP3 H295139 11.427 5.593 8.627 -1.2676 0.1556 -0.2178 13506TIP3 OH295140 4.123 6.329 10.306 0.7334 -0.6617 0.1792 13506TIP3 H195141 4.052 6.299 10.249 -0.6440 -0.4712 1.7429 13506TIP3 H295142 4.185 6.256 10.306 0.0092 -1.2923 -0.3380 13507TIP3 OH295143 5.737 2.278 12.462 -0.4684 0.4431 0.1459 13507TIP3 H195144 5.710 2.216 12.394 1.2641 1.0241 -1.1478 13507TIP3 H295145 5.669 2.344 12.462 -1.9723 -1.0366 1.0348 13508TIP3 OH295146 9.673 11.488 10.346 -0.3383 -0.7259 0.0721 13508TIP3 H195147 9.579 11.479 10.331 -0.2403 -1.7296 -0.0482 13508TIP3 H295148 9.713 11.428 10.283 0.5507 1.7579 -1.8733 13509TIP3 OH295149 6.909 8.534 11.356 0.3906 -0.3940 -0.0661 13509TIP3 H195150 6.897 8.628 11.342 0.0143 -0.4899 -0.4243 13509TIP3 H295151 6.866 8.493 11.281 3.0810 -0.7856 -1.5170 13510TIP3 OH295152 5.872 0.763 9.542 0.0648 0.3572 0.0422 13510TIP3 H195153 5.900 0.813 9.619 -0.6175 0.4604 0.2265 13510TIP3 H295154 5.947 0.767 9.483 1.7344 -2.0577 1.7952 13511TIP3 OH295155 10.240 8.026 8.833 0.4659 0.2709 0.4422 13511TIP3 H195156 10.324 7.983 8.814 -0.1487 -0.6666 -0.2185 13511TIP3 H295157 10.174 7.966 8.798 -0.5962 0.0468 2.6398 13512TIP3 OH295158 0.004 7.704 10.793 0.4515 0.1934 0.1347 13512TIP3 H195159 -0.050 7.706 10.871 1.4587 1.5340 0.8527 13512TIP3 H295160 0.080 7.651 10.817 0.0157 -0.7433 -0.4924 13513TIP3 OH295161 2.013 5.989 11.604 0.0208 0.0138 -0.1078 13513TIP3 H195162 1.971 6.060 11.652 -0.7735 0.8992 -2.0271 13513TIP3 H295163 2.060 5.939 11.671 -2.7464 -0.0998 1.9152 13514TIP3 OH295164 9.804 2.700 8.502 0.2684 -0.2041 -0.4474 13514TIP3 H195165 9.802 2.621 8.555 1.7845 -0.0258 -0.0829 13514TIP3 H295166 9.857 2.676 8.425 2.0102 0.8249 0.3642 13515TIP3 OH295167 1.690 2.324 13.897 0.1339 0.3521 -0.8743 13515TIP3 H195168 1.691 2.245 13.951 -1.0239 0.1195 -1.1648 13515TIP3 H295169 1.762 2.312 13.835 0.9895 0.2719 0.0974 13516TIP3 OH295170 3.678 10.389 11.986 -0.1492 -0.1379 0.2998 13516TIP3 H195171 3.772 10.405 11.986 -0.0957 0.0165 -2.3504 13516TIP3 H295172 3.668 10.305 11.942 -1.2326 -0.7426 1.6111 13517TIP3 OH295173 0.067 8.842 8.988 -0.0229 0.5298 0.2116 13517TIP3 H195174 0.085 8.766 9.042 -0.2871 -0.9381 -1.6809 13517TIP3 H295175 0.149 8.893 8.990 -0.0478 0.5554 1.9646 13518TIP3 OH295176 6.798 10.165 12.471 -0.0854 -0.2901 -0.2830 13518TIP3 H195177 6.817 10.241 12.527 -0.2639 -1.0179 0.7969 13518TIP3 H295178 6.882 10.120 12.461 -0.2436 -0.7254 0.2774 13519TIP3 OH295179 5.683 2.895 13.372 0.7618 -0.5910 -0.5454 13519TIP3 H195180 5.703 2.853 13.456 -0.0872 0.1761 0.0726 13519TIP3 H295181 5.741 2.853 13.309 1.2067 -1.3957 0.3753 13520TIP3 OH295182 4.336 6.805 9.607 -0.3133 0.0549 0.0026 13520TIP3 H195183 4.345 6.717 9.572 0.3284 0.6325 -1.3733 13520TIP3 H295184 4.268 6.846 9.553 1.5979 1.3763 -1.5450 13521TIP3 OH295185 9.883 5.191 12.697 -0.2050 0.2677 0.0002 13521TIP3 H195186 9.829 5.221 12.624 -0.5850 0.6253 0.4187 13521TIP3 H295187 9.941 5.266 12.716 0.6660 -0.2251 -0.6510 13522TIP3 OH295188 10.519 9.662 12.710 -0.4797 0.1705 0.1452 13522TIP3 H195189 10.595 9.715 12.732 -1.3736 1.1685 0.8912 13522TIP3 H295190 10.507 9.604 12.785 -1.2764 0.9820 0.6610 13523TIP3 OH295191 5.484 3.723 8.571 0.3304 0.1756 -0.0963 13523TIP3 H195192 5.444 3.807 8.547 1.9348 1.1440 0.4592 13523TIP3 H295193 5.548 3.707 8.502 0.2411 -0.4481 -0.0355 13524TIP3 OH295194 10.571 9.838 12.035 -0.1405 -0.3632 -0.1194 13524TIP3 H195195 10.615 9.885 12.105 -1.2066 -0.0512 0.3604 13524TIP3 H295196 10.620 9.861 11.956 -0.0812 0.8037 0.2466 13525TIP3 OH295197 0.300 5.480 8.001 -0.3086 -0.2733 -0.1768 13525TIP3 H195198 0.273 5.390 7.980 -1.0579 -0.0385 -0.2714 13525TIP3 H295199 0.218 5.530 7.999 0.1420 0.4667 -0.3999 13526TIP3 OH295200 2.358 1.282 10.395 -0.0141 0.3577 0.0218 13526TIP3 H195201 2.298 1.292 10.321 -0.8561 -0.8157 0.5124 13526TIP3 H295202 2.388 1.371 10.414 -0.0109 0.7135 -1.5251 13527TIP3 OH295203 6.124 6.200 11.510 0.0973 0.3862 0.1684 13527TIP3 H195204 6.122 6.276 11.569 -0.0387 -0.0215 0.6978 13527TIP3 H295205 6.038 6.159 11.521 0.4332 -0.2549 0.4368 13528TIP3 OH295206 10.212 5.630 13.369 0.3518 0.1631 0.0293 13528TIP3 H195207 10.271 5.556 13.352 -0.2122 0.1430 -2.1001 13528TIP3 H295208 10.259 5.684 13.432 1.3195 -1.3661 0.6920 13529TIP3 OH295209 5.957 8.451 8.967 0.2421 -0.3915 -0.1093 13529TIP3 H195210 6.004 8.374 8.937 -1.3062 -0.6559 -2.1106 13529TIP3 H295211 5.878 8.416 9.009 -0.2315 0.0458 -0.6045 13530TIP3 OH295212 4.674 4.893 8.816 0.0877 0.7480 0.7886 13530TIP3 H195213 4.722 4.969 8.849 1.7302 0.1693 -0.1478 13530TIP3 H295214 4.672 4.832 8.890 0.2586 1.0148 1.0146 13531TIP3 OH295215 4.658 4.358 10.730 -0.8758 0.0531 0.1506 13531TIP3 H195216 4.748 4.358 10.764 -1.7911 -0.3298 2.8457 13531TIP3 H295217 4.658 4.425 10.662 1.8080 -1.0504 -1.0951 13532TIP3 OH295218 8.050 10.597 7.652 0.4710 0.0807 -0.0311 13532TIP3 H195219 7.962 10.560 7.660 0.2140 0.7577 0.3713 13532TIP3 H295220 8.056 10.626 7.561 0.1658 0.3103 0.0205 13533TIP3 OH295221 1.513 5.129 8.104 0.2507 -0.2694 0.3462 13533TIP3 H195222 1.447 5.139 8.036 1.1309 1.6719 -0.3006 13533TIP3 H295223 1.478 5.061 8.162 -3.5514 2.3679 1.4914 13534TIP3 OH295224 9.359 2.666 9.839 0.2151 0.0723 -0.6417 13534TIP3 H195225 9.417 2.703 9.905 1.2006 -0.6360 -1.0890 13534TIP3 H295226 9.354 2.572 9.860 -0.4400 0.0490 -0.8548 13535TIP3 OH295227 5.071 8.676 12.382 0.0746 -0.0241 0.1490 13535TIP3 H195228 5.036 8.639 12.301 0.6114 0.6821 -0.4148 13535TIP3 H295229 5.161 8.700 12.360 0.4030 -0.3450 1.1195 13536TIP3 OH295230 10.179 3.436 11.930 -0.0388 0.7168 0.1342 13536TIP3 H195231 10.182 3.485 12.012 0.8182 -0.2737 0.7240 13536TIP3 H295232 10.242 3.365 11.943 -0.8378 -0.2135 -0.8893 13537TIP3 OH295233 6.345 4.423 12.271 0.0909 -0.3594 -0.0982 13537TIP3 H195234 6.282 4.396 12.337 0.1389 0.0456 0.1170 13537TIP3 H295235 6.296 4.479 12.211 0.1000 -0.5493 -0.2879 13538TIP3 OH295236 8.227 2.002 9.327 0.2149 -0.1221 0.1951 13538TIP3 H195237 8.213 1.907 9.324 -1.7635 0.1313 0.2722 13538TIP3 H295238 8.322 2.012 9.323 0.4224 -2.0574 -1.0986 13539TIP3 OH295239 5.250 11.330 8.262 -0.2547 0.2628 0.3202 13539TIP3 H195240 5.156 11.328 8.281 -0.0371 -3.5716 1.8720 13539TIP3 H295241 5.289 11.378 8.336 -0.8478 0.7714 0.3106 13540TIP3 OH295242 7.458 0.641 9.303 0.4092 0.0657 -0.0223 13540TIP3 H195243 7.472 0.729 9.269 2.0901 -0.2787 -0.3130 13540TIP3 H295244 7.545 0.600 9.300 -0.0092 -1.0512 1.6518 13541TIP3 OH295245 10.197 6.938 7.673 -0.2255 -0.0439 -0.1136 13541TIP3 H195246 10.157 7.009 7.622 0.1165 0.4041 0.2369 13541TIP3 H295247 10.159 6.858 7.636 1.4669 0.1054 -2.4449 13542TIP3 OH295248 7.079 7.091 14.817 -0.1803 0.0720 -0.4850 13542TIP3 H195249 7.038 7.011 14.784 1.9861 -1.3732 0.0796 13542TIP3 H295250 7.047 7.099 14.907 0.5261 -0.8989 -0.1276 13543TIP3 OH295251 9.739 3.338 8.341 0.3240 0.2352 0.1432 13543TIP3 H195252 9.780 3.252 8.333 -0.1971 -0.1533 1.3017 13543TIP3 H295253 9.803 3.399 8.306 0.8901 -0.5841 -0.2849 13544TIP3 OH295254 1.954 8.753 9.950 -0.2901 0.0628 0.0076 13544TIP3 H195255 2.010 8.745 10.027 2.0753 -0.5853 -1.6612 13544TIP3 H295256 1.955 8.846 9.929 -0.4207 0.1533 0.3957 13545TIP3 OH295257 2.332 4.843 11.334 0.5677 0.1310 -0.5875 13545TIP3 H195258 2.375 4.785 11.397 1.2728 0.7844 -0.4622 13545TIP3 H295259 2.402 4.900 11.302 -0.1674 1.0695 -0.5402 13546TIP3 OH295260 3.088 0.678 10.529 0.4146 -0.6352 0.3525 13546TIP3 H195261 3.107 0.667 10.436 1.0650 -0.0357 0.4024 13546TIP3 H295262 2.995 0.659 10.538 -0.5815 2.7789 -1.0449 13547TIP3 OH295263 8.703 6.234 15.232 -0.0520 0.0777 -0.4205 13547TIP3 H195264 8.769 6.168 15.210 0.3641 0.5639 -0.6475 13547TIP3 H295265 8.747 6.289 15.297 -0.5435 -0.1106 0.0776 13548TIP3 OH295266 0.393 2.619 10.320 0.6752 0.5300 -0.1514 13548TIP3 H195267 0.354 2.706 10.309 -0.5920 0.1769 1.3038 13548TIP3 H295268 0.442 2.626 10.402 2.3668 0.4641 -1.1042 13549TIP3 OH295269 10.965 7.732 14.152 -0.0766 -0.2400 -0.1030 13549TIP3 H195270 11.017 7.761 14.077 -1.1109 0.1261 -0.6989 13549TIP3 H295271 10.875 7.755 14.129 -0.3566 0.3902 1.4872 13550TIP3 OH295272 2.134 3.595 8.176 -0.2049 0.0546 0.0587 13550TIP3 H195273 2.135 3.544 8.095 -1.7099 0.7952 -0.4593 13550TIP3 H295274 2.185 3.542 8.237 1.1301 -0.4246 -1.4102 13551TIP3 OH295275 2.925 6.595 14.181 0.3301 0.2252 -0.2825 13551TIP3 H195276 2.903 6.609 14.273 -0.3347 1.0719 -0.5607 13551TIP3 H295277 2.996 6.531 14.183 -0.4227 -0.6132 0.7673 13552TIP3 OH295278 7.546 7.919 8.556 -1.0873 -0.0931 0.2277 13552TIP3 H195279 7.579 7.990 8.501 1.3301 -2.5973 -1.8165 13552TIP3 H295280 7.451 7.919 8.541 -0.9532 1.7373 -0.8410 13553TIP3 OH295281 1.969 5.522 13.497 0.0931 -0.2418 0.1335 13553TIP3 H195282 1.987 5.532 13.404 -0.5008 -1.3172 -0.1151 13553TIP3 H295283 2.048 5.480 13.532 0.4257 0.4130 0.1689 13554TIP3 OH295284 10.527 6.258 15.224 0.0839 0.2320 -0.6664 13554TIP3 H195285 10.531 6.351 15.247 0.7845 0.1137 -0.2866 13554TIP3 H295286 10.541 6.212 15.307 0.8086 -0.2111 -1.0253 13555TIP3 OH295287 6.766 3.031 12.836 0.1866 -0.3109 0.1065 13555TIP3 H195288 6.761 3.070 12.923 1.1752 2.7957 -1.1083 13555TIP3 H295289 6.676 3.036 12.803 0.4445 2.3032 -0.4546 13556TIP3 OH295290 0.050 4.859 14.471 -0.5244 -0.4921 -0.4543 13556TIP3 H195291 0.095 4.818 14.397 -2.3443 1.1751 -2.6252 13556TIP3 H295292 -0.013 4.793 14.500 -0.3723 -0.8616 -0.9443 13557TIP3 OH295293 6.840 10.283 9.760 0.1079 -0.3325 -0.0649 13557TIP3 H195294 6.801 10.320 9.840 1.2047 2.2206 -0.6219 13557TIP3 H295295 6.820 10.346 9.692 2.5000 -0.4964 -1.0020 13558TIP3 OH295296 9.849 10.036 10.004 0.0918 -0.6165 -0.1484 13558TIP3 H195297 9.838 10.078 10.089 2.4119 -1.0133 0.4131 13558TIP3 H295298 9.920 10.085 9.962 -1.1981 -0.2219 -2.0457 13559TIP3 OH295299 10.930 5.769 9.418 0.0159 -0.0206 -0.4079 13559TIP3 H195300 11.023 5.750 9.407 -0.3301 -2.9830 0.8681 13559TIP3 H295301 10.920 5.785 9.511 -0.5452 1.9908 -0.7741 13560TIP3 OH295302 7.707 7.489 14.822 -0.0645 0.0786 -0.0959 13560TIP3 H195303 7.754 7.573 14.829 1.7114 -0.9270 0.7025 13560TIP3 H295304 7.773 7.427 14.792 -1.0947 -1.2489 0.2828 13561TIP3 OH295305 9.814 9.705 7.843 0.5635 -0.1573 0.1510 13561TIP3 H195306 9.894 9.702 7.791 0.5827 -0.5678 0.1944 13561TIP3 H295307 9.844 9.731 7.931 0.6445 -0.2666 0.1563 13562TIP3 OH295308 9.118 3.754 12.364 -0.3927 -0.2711 0.0627 13562TIP3 H195309 9.037 3.744 12.314 -0.7980 0.0983 0.6323 13562TIP3 H295310 9.136 3.666 12.399 -1.7096 0.0568 1.6764 13563TIP3 OH295311 5.462 0.487 14.594 0.3586 0.2641 -0.9121 13563TIP3 H195312 5.436 0.526 14.677 0.8522 -0.3602 -0.4581 13563TIP3 H295313 5.548 0.448 14.612 -0.0390 -0.8628 -1.4103 13564TIP3 OH295314 9.514 10.253 8.938 -0.3685 -0.6377 -0.8280 13564TIP3 H195315 9.442 10.212 8.986 -0.9499 -1.0433 -2.0037 13564TIP3 H295316 9.561 10.304 9.004 -0.4870 -2.0297 0.3930 13565TIP3 OH295317 4.310 7.188 11.364 -0.0736 0.3121 -0.1870 13565TIP3 H195318 4.332 7.097 11.381 -0.0151 0.1553 -1.0474 13565TIP3 H295319 4.260 7.216 11.441 -1.6745 -0.9891 -0.6974 13566TIP3 OH295320 3.434 8.784 7.436 0.3266 0.1445 0.7429 13566TIP3 H195321 3.339 8.778 7.451 -0.0528 3.0984 0.0917 13566TIP3 H295322 3.462 8.693 7.425 -2.4987 -0.7952 0.4711 13567TIP3 OH295323 2.296 8.899 9.184 0.3636 -0.6263 0.4779 13567TIP3 H195324 2.325 8.895 9.093 -1.1426 0.5054 -0.1015 13567TIP3 H295325 2.247 8.817 9.197 0.5881 -0.7939 0.2862 13568TIP3 OH295326 0.583 4.670 13.806 -0.0534 -0.2228 -0.3745 13568TIP3 H195327 0.503 4.723 13.808 0.3313 0.3624 -0.2535 13568TIP3 H295328 0.588 4.631 13.893 0.2655 0.4649 -0.0784 13569TIP3 OH295329 0.198 8.233 10.586 -0.5803 -0.3148 -0.1518 13569TIP3 H195330 0.147 8.303 10.545 0.4706 -0.4297 -1.7498 13569TIP3 H295331 0.231 8.273 10.667 1.6312 1.8257 -1.9407 13570TIP3 OH295332 0.639 7.422 8.049 -0.1545 0.1197 -0.4963 13570TIP3 H195333 0.610 7.373 8.125 -0.0788 -1.2099 -1.2998 13570TIP3 H295334 0.559 7.458 8.012 -0.2139 0.5940 0.0740 13571TIP3 OH295335 10.808 0.821 7.780 0.0486 0.0511 0.5216 13571TIP3 H195336 10.718 0.796 7.759 0.9479 -1.2950 -2.1807 13571TIP3 H295337 10.843 0.857 7.699 1.5384 1.9997 1.9412 13572TIP3 OH295338 4.556 9.853 8.911 -0.0212 -0.4992 0.5644 13572TIP3 H195339 4.648 9.851 8.882 -0.8072 -1.9182 -2.1825 13572TIP3 H295340 4.521 9.935 8.877 -0.2105 -0.8099 -0.0023 13573TIP3 OH295341 11.284 4.857 10.175 0.5280 -0.4062 0.1076 13573TIP3 H195342 11.212 4.834 10.235 1.2173 -0.4439 0.9339 13573TIP3 H295343 11.322 4.936 10.212 0.3286 0.1512 -0.8536 13574TIP3 OH295344 6.246 8.677 12.415 -0.1856 0.2949 0.1660 13574TIP3 H195345 6.291 8.595 12.396 -1.4630 0.1461 -2.6762 13574TIP3 H295346 6.315 8.743 12.413 0.9206 -0.6096 2.8366 13575TIP3 OH295347 9.892 9.704 15.186 -0.5215 0.1363 0.2148 13575TIP3 H195348 9.946 9.700 15.265 -1.7762 -1.4554 1.0486 13575TIP3 H295349 9.863 9.614 15.173 0.5773 0.1133 -2.7690 13576TIP3 OH295350 11.319 8.644 10.125 0.0814 -0.6860 -0.3110 13576TIP3 H195351 11.333 8.579 10.193 0.2238 0.0342 0.3676 13576TIP3 H295352 11.224 8.656 10.123 -0.0468 -1.7593 -1.2601 13577TIP3 OH295353 2.679 3.885 11.164 0.4223 0.3041 -0.1209 13577TIP3 H195354 2.763 3.841 11.173 1.2739 1.7149 -0.8331 13577TIP3 H295355 2.614 3.815 11.167 1.7282 -1.0419 -1.5910 13578TIP3 OH295356 9.556 5.091 13.413 -0.0493 -0.6300 -0.2248 13578TIP3 H195357 9.643 5.099 13.454 0.2631 2.5393 -1.2387 13578TIP3 H295358 9.575 5.066 13.323 -0.3401 -1.6015 -0.0273 13579TIP3 OH295359 4.858 0.106 14.648 0.2012 -0.3728 -0.3333 13579TIP3 H195360 4.915 0.053 14.704 0.2237 0.6287 0.6384 13579TIP3 H295361 4.914 0.178 14.619 -0.3725 0.2656 0.1037 13580TIP3 OH295362 6.267 2.083 11.324 -0.7655 -0.0914 -0.1872 13580TIP3 H195363 6.337 2.018 11.326 -1.0730 -0.4405 -0.5905 13580TIP3 H295364 6.309 2.164 11.296 -0.0841 0.2720 1.7268 13581TIP3 OH295365 10.368 9.229 13.498 -0.3295 -0.4586 0.2438 13581TIP3 H195366 10.291 9.182 13.466 -0.6178 0.4272 -0.3958 13581TIP3 H295367 10.390 9.185 13.580 -0.1768 -2.1390 -0.6459 13582TIP3 OH295368 1.483 9.465 12.436 -0.3028 0.3021 0.1490 13582TIP3 H195369 1.523 9.544 12.472 1.2176 -0.6657 0.6946 13582TIP3 H295370 1.535 9.445 12.358 -1.0371 0.1481 -0.3099 13583TIP3 OH295371 10.869 3.391 9.283 0.3420 0.5295 0.2081 13583TIP3 H195372 10.862 3.307 9.328 -1.6827 0.5230 -0.0015 13583TIP3 H295373 10.803 3.386 9.214 -1.0170 2.8655 1.2123 13584TIP3 OH295374 8.011 6.620 10.635 -0.2371 -0.0554 -0.6952 13584TIP3 H195375 8.066 6.696 10.653 0.5410 -1.0924 1.6391 13584TIP3 H295376 8.042 6.588 10.550 1.4924 0.5024 -0.3155 13585TIP3 OH295377 10.317 10.532 13.746 -0.6652 -0.6040 0.1513 13585TIP3 H195378 10.274 10.447 13.757 0.2887 -1.3043 -1.2871 13585TIP3 H295379 10.394 10.514 13.692 -1.0558 1.3472 -1.1773 13586TIP3 OH295380 9.802 8.114 14.599 -0.1564 0.2578 -0.1302 13586TIP3 H195381 9.811 8.048 14.668 -1.1146 -0.0742 -0.3149 13586TIP3 H295382 9.868 8.089 14.534 -1.2866 -1.2648 -0.7701 13587TIP3 OH295383 11.447 8.000 7.921 0.9260 0.2102 0.0210 13587TIP3 H195384 11.485 8.079 7.960 1.0061 0.0319 0.3051 13587TIP3 H295385 11.412 8.030 7.837 -1.8364 1.2603 1.4285 13588TIP3 OH295386 6.734 2.733 8.116 0.0816 -0.2763 -0.1132 13588TIP3 H195387 6.751 2.639 8.102 2.0372 0.0787 -0.4538 13588TIP3 H295388 6.723 2.769 8.029 0.6822 0.0227 -0.0704 13589TIP3 OH295389 9.751 8.006 7.499 -0.1343 -0.7168 0.0637 13589TIP3 H195390 9.800 8.069 7.446 -0.5921 -0.2821 0.1469 13589TIP3 H295391 9.816 7.967 7.557 0.5081 -1.7057 -1.2868 13590TIP3 OH295392 9.004 5.970 8.294 -0.1701 0.2221 0.3129 13590TIP3 H195393 8.946 5.900 8.325 -1.3425 1.3477 0.7449 13590TIP3 H295394 8.969 5.994 8.208 -0.6972 1.2555 0.7967 13591TIP3 OH295395 9.435 8.432 9.616 -0.1908 -0.2334 0.2158 13591TIP3 H195396 9.476 8.353 9.650 0.6233 -0.1106 -0.4369 13591TIP3 H295397 9.347 8.432 9.653 0.4482 -0.4114 1.8155 13592TIP3 OH295398 6.802 4.039 9.990 -0.0732 -0.0320 -0.3062 13592TIP3 H195399 6.859 4.001 10.058 1.0850 -0.7305 -1.6033 13592TIP3 H295400 6.770 4.120 10.029 -0.2833 -0.9037 1.4651 13593TIP3 OH295401 2.287 0.737 15.075 -0.3423 0.2968 0.1605 13593TIP3 H195402 2.202 0.693 15.071 0.2204 -0.8898 0.8259 13593TIP3 H295403 2.266 0.829 15.061 -1.8409 0.1346 1.0552 13594TIP3 OH295404 11.107 7.302 9.821 -0.4509 0.5232 0.4083 13594TIP3 H195405 11.169 7.252 9.873 -0.0024 1.2852 0.6285 13594TIP3 H295406 11.021 7.271 9.848 -0.1740 -0.4446 0.2030 13595TIP3 OH295407 3.329 9.519 14.290 0.0212 0.5301 0.1320 13595TIP3 H195408 3.250 9.529 14.344 -2.1313 2.9661 -3.1172 13595TIP3 H295409 3.377 9.600 14.304 -0.1932 0.8660 -1.0053 13596TIP3 OH295410 9.857 10.555 7.892 -0.4138 0.1382 -0.5368 13596TIP3 H195411 9.884 10.465 7.873 0.1163 0.0805 0.4056 13596TIP3 H295412 9.902 10.608 7.827 -0.0157 -0.1930 -0.5354 13597TIP3 OH295413 8.324 1.713 13.326 0.4853 -0.4553 0.5786 13597TIP3 H195414 8.327 1.639 13.388 -1.7070 -1.3263 -0.2684 13597TIP3 H295415 8.358 1.676 13.244 -0.7894 -0.6029 0.1025 13598TIP3 OH295416 2.362 10.417 10.732 -0.7133 0.4432 0.0298 13598TIP3 H195417 2.451 10.445 10.712 -1.2438 2.3598 0.1459 13598TIP3 H295418 2.341 10.353 10.663 1.1268 -0.9717 0.7107 13599TIP3 OH295419 7.220 0.810 12.307 0.0871 -0.1055 -0.0348 13599TIP3 H195420 7.228 0.841 12.397 1.2657 -1.1864 0.2490 13599TIP3 H295421 7.207 0.890 12.256 1.3886 0.7235 0.8606 13600TIP3 OH295422 5.199 5.647 8.926 -0.2973 0.4618 -0.2883 13600TIP3 H195423 5.135 5.701 8.973 0.8873 0.9545 0.8317 13600TIP3 H295424 5.222 5.578 8.989 -0.3523 -0.2045 -0.9899 13601TIP3 OH295425 0.146 2.648 8.275 -0.6352 0.0680 0.0341 13601TIP3 H195426 0.081 2.683 8.335 -1.7154 -1.6313 -0.0685 13601TIP3 H295427 0.096 2.626 8.196 -0.0086 -1.4965 0.0364 13602TIP3 OH295428 7.536 2.978 14.141 0.5201 0.4106 -0.3130 13602TIP3 H195429 7.540 2.918 14.066 -0.4684 0.9142 -0.7807 13602TIP3 H295430 7.628 2.989 14.167 0.6978 -1.6307 0.0609 13603TIP3 OH295431 7.892 3.790 13.572 0.5911 -0.1546 0.3403 13603TIP3 H195432 7.889 3.701 13.536 -0.9498 -0.2565 0.6367 13603TIP3 H295433 7.965 3.832 13.526 0.5105 -1.1720 -0.7756 13604TIP3 OH295434 10.393 4.280 8.405 0.3239 -0.0067 0.1000 13604TIP3 H195435 10.465 4.285 8.342 0.4676 1.4885 0.3511 13604TIP3 H295436 10.413 4.202 8.458 1.7468 0.3635 0.1445 13605TIP3 OH295437 3.343 5.710 9.472 -0.0611 0.2019 0.6592 13605TIP3 H195438 3.395 5.725 9.393 -1.0900 2.1910 0.3071 13605TIP3 H295439 3.265 5.664 9.441 0.7587 -1.4844 0.9756 13606TIP3 OH295440 0.894 9.248 11.148 -0.1742 -0.2144 0.0492 13606TIP3 H195441 0.953 9.236 11.073 0.8528 0.0308 0.7874 13606TIP3 H295442 0.876 9.342 11.150 -0.1113 -0.2047 0.1751 13607TIP3 OH295443 5.485 5.650 12.526 -0.0595 -0.1690 0.2155 13607TIP3 H195444 5.540 5.694 12.461 -0.3477 -0.2363 -0.0710 13607TIP3 H295445 5.515 5.686 12.610 -1.0369 1.4414 -0.0744 13608TIP3 OH295446 6.472 7.070 14.817 0.2299 -0.4889 -0.2228 13608TIP3 H195447 6.390 7.060 14.864 1.2381 -0.7690 1.5581 13608TIP3 H295448 6.452 7.040 14.728 -1.8049 0.3211 -0.0930 13609TIP3 OH295449 8.710 0.757 11.825 -0.1562 -0.5059 -0.1395 13609TIP3 H195450 8.654 0.726 11.896 -0.5807 0.4022 -0.0731 13609TIP3 H295451 8.714 0.682 11.765 -2.3340 -0.2527 -0.6878 13610TIP3 OH295452 11.159 8.342 14.531 0.4982 0.0727 0.1560 13610TIP3 H195453 11.149 8.250 14.554 0.9152 0.2695 1.1998 13610TIP3 H295454 11.162 8.387 14.616 2.4401 0.8093 -0.2675 13611TIP3 OH295455 10.196 6.393 9.370 0.3675 0.8278 0.3147 13611TIP3 H195456 10.130 6.385 9.439 0.7436 -0.1878 0.5749 13611TIP3 H295457 10.150 6.368 9.289 0.5386 -0.4052 0.5711 13612TIP3 OH295458 11.392 4.205 9.063 0.0954 0.0660 -0.0260 13612TIP3 H195459 11.388 4.158 8.979 1.2334 -1.1712 0.5778 13612TIP3 H295460 11.387 4.136 9.129 -2.1444 1.1129 1.0119 13613TIP3 OH295461 7.715 4.606 7.987 0.0802 0.0374 -0.4845 13613TIP3 H195462 7.804 4.618 8.019 -1.1132 1.1481 2.9170 13613TIP3 H295463 7.689 4.692 7.955 0.1827 -0.2544 -1.3596 13614TIP3 OH295464 9.142 3.104 10.059 0.2540 -0.0984 -0.0244 13614TIP3 H195465 9.119 3.017 10.091 -0.4971 0.3633 0.7220 13614TIP3 H295466 9.059 3.141 10.028 0.1606 1.1211 1.5562 13615TIP3 OH295467 3.910 11.062 12.766 0.4666 0.5018 -0.2517 13615TIP3 H195468 3.815 11.066 12.753 0.1314 -1.1510 1.3216 13615TIP3 H295469 3.921 11.043 12.859 2.3845 1.0779 -0.3074 13616TIP3 OH295470 10.614 6.764 10.221 -0.0710 0.3065 0.7818 13616TIP3 H195471 10.640 6.844 10.175 2.6045 -1.1292 -0.3912 13616TIP3 H295472 10.592 6.794 10.309 -0.7447 2.5073 -0.0571 13617TIP3 OH295473 10.453 11.364 14.090 0.1542 -0.5157 0.2471 13617TIP3 H195474 10.428 11.337 14.179 -0.6992 0.5266 0.3402 13617TIP3 H295475 10.387 11.324 14.034 0.3714 -0.7055 0.1221 13618TIP3 OH295476 3.079 5.690 12.220 0.2380 -0.0586 0.1278 13618TIP3 H195477 3.155 5.738 12.253 0.0786 -0.2628 0.8047 13618TIP3 H295478 3.078 5.609 12.270 -0.7038 0.1505 0.4650 13619TIP3 OH295479 4.485 4.990 10.903 0.3338 -0.7601 0.3498 13619TIP3 H195480 4.465 5.083 10.896 1.9249 -0.3931 0.1558 13619TIP3 H295481 4.432 4.949 10.835 0.3262 0.1430 -0.2104 13620TIP3 OH295482 3.895 0.205 12.136 0.3047 0.9291 0.3434 13620TIP3 H195483 3.818 0.238 12.090 0.6385 0.9419 -0.2098 13620TIP3 H295484 3.967 0.215 12.074 0.6272 0.2606 0.5946 13621TIP3 OH295485 5.353 1.918 14.144 -0.0668 -0.2616 0.0935 13621TIP3 H195486 5.387 1.829 14.158 -0.8899 -0.7003 -0.6297 13621TIP3 H295487 5.321 1.917 14.054 -0.2526 0.7213 0.1459 13622TIP3 OH295488 9.800 4.051 8.673 -0.0022 -0.0717 0.6974 13622TIP3 H195489 9.780 4.095 8.756 -0.5355 0.7346 0.1528 13622TIP3 H295490 9.717 4.050 8.625 -0.0420 -1.8114 0.7318 13623TIP3 OH295491 5.008 0.633 11.363 0.5014 -0.0736 -0.2759 13623TIP3 H195492 5.066 0.628 11.440 0.1667 -0.0885 -0.0235 13623TIP3 H295493 5.027 0.719 11.325 -0.0239 0.3451 0.3771 13624TIP3 OH295494 8.209 2.593 11.054 0.2754 -0.1418 0.0445 13624TIP3 H195495 8.250 2.516 11.095 1.7492 0.7371 0.2845 13624TIP3 H295496 8.188 2.651 11.128 1.1167 0.5822 -0.2670 13625TIP3 OH295497 1.582 5.565 11.077 -0.4382 -0.2064 -0.2473 13625TIP3 H195498 1.515 5.523 11.023 -0.7460 -0.0601 0.0154 13625TIP3 H295499 1.636 5.493 11.109 -2.4062 -0.7027 2.1971 13626TIP3 OH295500 9.275 2.163 10.008 -0.3577 -0.3228 -1.1527 13626TIP3 H195501 9.269 2.219 10.086 -0.5258 -0.0004 -1.3974 13626TIP3 H295502 9.232 2.081 10.035 -0.6978 -0.1020 -1.0042 13627TIP3 OH295503 9.123 3.765 10.442 0.5675 -0.0802 0.0678 13627TIP3 H195504 9.067 3.694 10.412 1.6861 -0.9476 -0.0579 13627TIP3 H295505 9.090 3.787 10.529 -1.7133 1.3742 -1.0720 13628TIP3 OH295506 2.648 4.370 9.419 0.0395 0.2920 0.1992 13628TIP3 H195507 2.720 4.419 9.380 -1.2146 1.6764 -0.4509 13628TIP3 H295508 2.606 4.432 9.479 -0.5168 -0.5351 0.6928 13629TIP3 OH295509 1.072 10.340 14.111 -0.1900 0.1386 -0.1976 13629TIP3 H195510 1.096 10.396 14.185 -0.7259 0.8366 -0.5348 13629TIP3 H295511 1.069 10.400 14.036 0.0421 -0.5015 -0.7257 13630TIP3 OH295512 10.418 7.411 9.660 0.5442 -0.1236 0.5231 13630TIP3 H195513 10.467 7.332 9.637 0.9181 0.9695 -2.8539 13630TIP3 H295514 10.483 7.481 9.660 -0.2980 0.6805 0.2852 13631TIP3 OH295515 11.274 5.093 12.862 0.5050 -0.5662 -0.1653 13631TIP3 H195516 11.324 5.011 12.856 -0.0392 -0.8965 -0.2313 13631TIP3 H295517 11.206 5.084 12.795 0.1921 -0.2341 0.1037 13632TIP3 OH295518 10.666 10.069 13.025 0.1016 -0.4033 0.0390 13632TIP3 H195519 10.677 10.158 13.059 -0.4139 -0.4386 0.3158 13632TIP3 H295520 10.742 10.022 13.058 0.8713 0.1528 -0.8863 13633TIP3 OH295521 0.618 5.389 8.726 -0.6131 0.1588 -0.1685 13633TIP3 H195522 0.683 5.392 8.656 -1.0178 4.0792 -0.5638 13633TIP3 H295523 0.604 5.295 8.741 3.9734 -0.8980 -1.0214 13634TIP3 OH295524 6.369 7.178 9.681 -0.2978 -0.8548 -0.5403 13634TIP3 H195525 6.441 7.238 9.661 -2.4415 1.9984 -0.3355 13634TIP3 H295526 6.366 7.174 9.776 -0.2762 -1.1560 -0.5506 13635TIP3 OH295527 3.300 2.589 13.364 -0.3988 -0.3410 0.0847 13635TIP3 H195528 3.365 2.573 13.433 -0.9999 -1.7373 0.3609 13635TIP3 H295529 3.301 2.684 13.352 2.2246 -0.3464 -0.4414 13636TIP3 OH295530 1.707 7.832 14.057 0.0001 0.0027 -0.5323 13636TIP3 H195531 1.648 7.871 13.992 0.4201 1.0457 -0.3062 13636TIP3 H295532 1.774 7.788 14.005 0.8045 1.5318 -0.8471 13637TIP3 OH295533 1.872 4.498 7.658 0.2358 0.0983 -0.2889 13637TIP3 H195534 1.890 4.525 7.568 1.5755 0.0651 -0.0570 13637TIP3 H295535 1.889 4.577 7.710 -1.1326 0.2935 -0.1073 13638TIP3 OH295536 1.977 9.363 8.196 -0.2533 -0.2919 0.3680 13638TIP3 H195537 1.968 9.346 8.290 0.6529 -1.1773 0.3138 13638TIP3 H295538 1.985 9.276 8.157 0.6042 0.1193 -0.3893 13639TIP3 OH295539 11.286 11.531 13.144 0.1609 -0.3103 0.6427 13639TIP3 H195540 11.232 11.558 13.218 -0.2431 -0.7640 0.5130 13639TIP3 H295541 11.376 11.551 13.172 -0.0671 0.4883 0.8333 13640TIP3 OH295542 7.694 4.728 8.796 -0.5368 0.0943 -0.0602 13640TIP3 H195543 7.667 4.810 8.755 2.4945 0.4994 -1.5103 13640TIP3 H295544 7.649 4.660 8.746 0.1296 0.7498 -1.6031 13641TIP3 OH295545 10.789 8.514 12.054 0.0814 0.4267 0.3785 13641TIP3 H195546 10.746 8.499 11.970 0.8918 0.4366 -0.0437 13641TIP3 H295547 10.854 8.583 12.037 1.9198 -1.2031 0.4254 13642TIP3 OH295548 5.257 0.904 8.340 -0.2958 0.0114 -0.0406 13642TIP3 H195549 5.336 0.899 8.395 1.4942 0.0933 -2.4497 13642TIP3 H295550 5.250 0.817 8.300 -2.6401 -0.6457 1.5686 13643TIP3 OH295551 3.746 6.575 11.166 -0.1055 0.3426 0.1325 13643TIP3 H195552 3.822 6.612 11.211 0.6060 -0.0997 -0.6907 13643TIP3 H295553 3.676 6.577 11.232 0.5643 0.9273 0.8384 13644TIP3 OH295554 9.728 6.452 8.765 0.0611 -0.0069 0.4666 13644TIP3 H195555 9.806 6.496 8.799 -0.8616 0.7082 1.7358 13644TIP3 H295556 9.744 6.446 8.670 1.8025 -0.2136 0.7338 13645TIP3 OH295557 0.978 9.200 9.352 0.0404 -0.7013 -0.4258 13645TIP3 H195558 1.007 9.237 9.436 1.7464 -0.3358 -1.1274 13645TIP3 H295559 1.002 9.108 9.357 0.3626 -0.6290 -0.5870 13646TIP3 OH295560 6.793 10.002 12.810 -0.2745 -0.0640 -0.2463 13646TIP3 H195561 6.870 10.002 12.866 -1.2701 -1.0422 1.1889 13646TIP3 H295562 6.788 10.090 12.774 1.6581 -0.0641 -0.6177 13647TIP3 OH295563 4.403 7.055 8.927 0.3237 -0.4512 0.0749 13647TIP3 H195564 4.338 7.097 8.984 1.1682 0.3318 0.4856 13647TIP3 H295565 4.430 7.124 8.866 1.8919 -0.2846 0.8968 13648TIP3 OH295566 5.339 3.718 13.421 -0.4279 -0.2650 0.1050 13648TIP3 H195567 5.346 3.622 13.424 -1.5468 -0.3524 0.2838 13648TIP3 H295568 5.357 3.746 13.511 -2.6575 -0.5181 0.6682 13649TIP3 OH295569 6.464 7.749 13.797 0.1733 0.5708 -0.3354 13649TIP3 H195570 6.407 7.771 13.871 1.5828 -1.7285 1.5926 13649TIP3 H295571 6.543 7.801 13.811 -0.3796 1.7936 -1.5411 13650TIP3 OH295572 4.681 0.739 10.052 0.0737 0.5612 -0.7929 13650TIP3 H195573 4.721 0.777 10.130 0.0517 -0.3640 -0.3199 13650TIP3 H295574 4.606 0.690 10.085 0.3546 -0.2484 -1.3412 13651TIP3 OH295575 10.805 0.851 12.736 -0.2580 0.1197 -0.4017 13651TIP3 H195576 10.801 0.945 12.750 0.0077 0.0593 0.0904 13651TIP3 H295577 10.897 0.829 12.745 -0.3463 -0.2209 -0.2895 13652TIP3 OH295578 3.889 2.507 12.320 -0.1247 0.1646 -0.4952 13652TIP3 H195579 3.949 2.502 12.245 0.2705 -1.9451 -0.1095 13652TIP3 H295580 3.830 2.579 12.299 1.4594 1.1698 -1.7125 13653TIP3 OH295581 8.693 3.446 8.200 -0.1051 -0.6125 0.1291 13653TIP3 H195582 8.642 3.418 8.276 0.7581 -1.0946 0.5414 13653TIP3 H295583 8.774 3.481 8.237 -0.5526 1.1729 -0.4560 13654TIP3 OH295584 6.511 0.987 10.842 0.7158 -0.1855 -0.0150 13654TIP3 H195585 6.545 0.897 10.840 -0.9270 -0.8436 -1.1726 13654TIP3 H295586 6.466 0.993 10.927 -0.7100 -1.1201 -0.6628 13655TIP3 OH295587 8.378 5.371 11.213 0.4525 0.2773 -0.4454 13655TIP3 H195588 8.408 5.442 11.270 -0.2649 -0.6406 1.1703 13655TIP3 H295589 8.456 5.317 11.200 0.3623 -0.2244 0.8497 13656TIP3 OH295590 7.732 3.345 8.312 0.1906 -0.4582 -0.1108 13656TIP3 H195591 7.804 3.376 8.367 -0.0473 1.1616 -0.6390 13656TIP3 H295592 7.657 3.399 8.338 -0.6276 -1.5238 -0.1741 13657TIP3 OH295593 3.361 5.839 11.007 -0.2300 0.1522 0.9927 13657TIP3 H195594 3.293 5.876 10.949 0.2802 1.8710 1.4262 13657TIP3 H295595 3.312 5.801 11.080 -0.8815 -1.9777 -0.4551 13658TIP3 OH295596 4.793 10.048 12.260 -0.3044 0.4503 -0.3092 13658TIP3 H195597 4.836 10.087 12.184 0.9185 0.6235 0.4420 13658TIP3 H295598 4.699 10.059 12.243 -0.1502 -1.2611 -2.6698 13659TIP3 OH295599 7.019 8.615 12.148 0.1219 0.1070 0.0412 13659TIP3 H195600 7.102 8.575 12.120 -0.1894 -3.0763 2.9250 13659TIP3 H295601 7.044 8.672 12.221 -0.1619 -1.3017 1.2966 13660TIP3 OH295602 9.417 9.217 14.362 0.4417 -0.0177 -0.6770 13660TIP3 H195603 9.508 9.248 14.367 0.6538 -0.5179 -1.2723 13660TIP3 H295604 9.377 9.245 14.444 0.8391 1.1398 -0.8645 13661TIP3 OH295605 0.985 4.189 10.640 0.0596 0.3972 -0.6806 13661TIP3 H195606 0.961 4.207 10.731 0.7750 -2.2911 0.1267 13661TIP3 H295607 0.918 4.234 10.588 -1.6171 0.2534 1.2429 13662TIP3 OH295608 2.280 7.751 9.611 -0.4020 0.5415 -0.7579 13662TIP3 H195609 2.287 7.809 9.688 3.0798 -2.7089 1.7858 13662TIP3 H295610 2.353 7.777 9.555 1.5243 -1.4121 0.6579 13663TIP3 OH295611 2.228 10.704 9.762 -0.0807 0.2055 0.5089 13663TIP3 H195612 2.214 10.780 9.818 1.4817 1.4811 -0.7425 13663TIP3 H295613 2.321 10.708 9.739 -0.6428 -0.2831 -2.1580 13664TIP3 OH295614 11.579 7.349 8.800 0.3886 0.0439 0.2243 13664TIP3 H195615 11.541 7.261 8.809 -0.2278 0.3153 0.3119 13664TIP3 H295616 11.548 7.396 8.878 -3.2184 1.7639 -1.9607 13665TIP3 OH295617 1.560 1.742 12.735 -0.3568 0.1841 -0.1767 13665TIP3 H195618 1.543 1.648 12.736 1.3650 -0.1724 -0.6314 13665TIP3 H295619 1.588 1.760 12.645 -1.4333 1.3021 -0.3182 13666TIP3 OH295620 8.275 3.520 11.516 -0.1524 0.0185 0.1071 13666TIP3 H195621 8.228 3.568 11.584 0.7844 0.5586 0.3870 13666TIP3 H295622 8.274 3.429 11.547 -0.0297 0.2047 0.6720 13667TIP3 OH295623 10.318 9.654 11.030 -0.2727 0.2228 0.1752 13667TIP3 H195624 10.382 9.672 11.099 -1.0738 -0.1642 1.0330 13667TIP3 H295625 10.262 9.585 11.066 -0.2798 -0.4802 -1.1376 13668TIP3 OH295626 8.598 4.404 13.054 -0.1123 -0.3972 0.4282 13668TIP3 H195627 8.657 4.444 12.990 -1.1167 1.3929 0.5677 13668TIP3 H295628 8.560 4.330 13.008 -0.7499 0.8108 -1.0619 13669TIP3 OH295629 4.593 10.184 8.483 0.4781 0.3521 0.1135 13669TIP3 H195630 4.537 10.118 8.524 -0.8834 0.0020 -2.1636 13669TIP3 H295631 4.681 10.146 8.487 -0.2339 -1.5217 -0.8720 13670TIP3 OH295632 6.047 6.209 9.334 0.3316 0.1643 -0.1664 13670TIP3 H195633 5.987 6.142 9.367 -1.9196 0.8748 -2.5077 13670TIP3 H295634 6.090 6.167 9.259 -0.1427 0.8756 -0.8552 13671TIP3 OH295635 9.329 10.539 8.951 0.9984 0.3179 0.2491 13671TIP3 H195636 9.320 10.507 8.862 0.8959 -1.3252 0.8191 13671TIP3 H295637 9.381 10.619 8.943 -0.4752 1.1614 -1.4329 13672TIP3 OH295638 8.016 9.113 11.898 0.1988 0.4178 0.5266 13672TIP3 H195639 7.972 9.101 11.982 0.8225 -0.2775 0.7642 13672TIP3 H295640 8.108 9.098 11.917 0.0768 -2.8155 -0.8405 13673TIP3 OH295641 2.638 6.305 13.915 -0.5086 0.6217 -0.1775 13673TIP3 H195642 2.710 6.285 13.854 -0.1192 0.1008 0.4351 13673TIP3 H295643 2.587 6.224 13.919 -1.8738 1.3526 -1.5488 13674TIP3 OH295644 11.332 7.554 11.903 -0.5714 -0.0226 0.1899 13674TIP3 H195645 11.335 7.650 11.907 0.5172 0.1192 -2.4179 13674TIP3 H295646 11.422 7.527 11.918 -0.4884 -0.4987 -1.1041 13675TIP3 OH295647 9.072 5.782 8.801 0.0554 -0.1147 0.1257 13675TIP3 H195648 9.050 5.854 8.859 -0.6663 -1.7499 2.0166 13675TIP3 H295649 9.167 5.769 8.813 -0.0760 -0.4055 0.9707 13676TIP3 OH295650 0.647 8.308 9.747 -0.0838 -0.2868 0.0063 13676TIP3 H195651 0.720 8.347 9.796 -1.2493 0.0108 1.5660 13676TIP3 H295652 0.581 8.378 9.743 -1.1295 -1.2214 0.4957 13677TIP3 OH295653 11.036 9.262 13.506 0.1914 -0.0892 -0.4740 13677TIP3 H195654 11.064 9.189 13.451 -0.3226 -0.4134 -0.3106 13677TIP3 H295655 11.080 9.338 13.468 -0.9315 -0.1430 -1.9533 13678TIP3 OH295656 9.758 2.551 8.113 0.0601 0.1552 0.0123 13678TIP3 H195657 9.811 2.490 8.165 1.2401 -0.3772 -1.7460 13678TIP3 H295658 9.808 2.632 8.112 -0.0648 0.2311 -0.1156 13679TIP3 OH295659 2.405 5.644 11.299 -0.0222 0.4033 0.1336 13679TIP3 H195660 2.389 5.734 11.271 -0.0215 0.4652 0.3251 13679TIP3 H295661 2.320 5.615 11.334 0.0476 0.4263 0.3266 13680TIP3 OH295662 1.809 8.227 11.873 -0.0900 -0.3715 -0.0102 13680TIP3 H195663 1.757 8.272 11.806 1.1998 0.0304 -0.7796 13680TIP3 H295664 1.824 8.293 11.940 1.4271 0.2753 -0.9308 13681TIP3 OH295665 0.218 8.450 9.050 -0.5128 0.0954 0.1588 13681TIP3 H195666 0.153 8.413 9.109 -0.3844 0.8502 0.7888 13681TIP3 H295667 0.250 8.528 9.095 -0.6863 0.9062 -1.0670 13682TIP3 OH295668 3.887 6.842 11.647 0.5316 -0.7040 0.2711 13682TIP3 H195669 3.870 6.785 11.722 0.4104 -0.1049 0.7111 13682TIP3 H295670 3.801 6.867 11.615 0.4719 1.5193 1.8788 13683TIP3 OH295671 0.258 10.699 9.076 -0.4081 0.2668 -0.0256 13683TIP3 H195672 0.343 10.730 9.107 -0.4911 0.9077 -0.4200 13683TIP3 H295673 0.275 10.663 8.989 -0.5469 0.4684 -0.1393 13684TIP3 OH295674 10.839 0.905 8.845 0.4010 0.5997 0.3003 13684TIP3 H195675 10.920 0.863 8.818 0.4622 0.8015 0.1600 13684TIP3 H295676 10.804 0.850 8.914 -0.3712 -0.5994 -0.9934 13685TIP3 OH295677 2.163 2.152 8.075 0.2393 -0.1893 -0.1823 13685TIP3 H195678 2.162 2.087 8.004 1.0495 0.1234 -0.4913 13685TIP3 H295679 2.087 2.208 8.057 1.4303 0.9854 -1.8636 13686TIP3 OH295680 8.883 4.927 8.848 0.7376 -0.1858 -1.1062 13686TIP3 H195681 8.978 4.916 8.853 0.7019 -0.1074 -0.1443 13686TIP3 H295682 8.862 4.988 8.918 -0.1822 -1.2352 -0.4474 13687TIP3 OH295683 10.967 0.641 7.275 0.1437 -0.5970 0.1493 13687TIP3 H195684 11.018 0.560 7.282 -1.8410 -2.1945 -2.1160 13687TIP3 H295685 10.887 0.623 7.323 0.3954 0.7662 1.1484 13688TIP3 OH295686 2.687 1.217 13.102 -0.3318 0.0547 0.5651 13688TIP3 H195687 2.688 1.236 13.008 -0.9849 -0.8200 0.3725 13688TIP3 H295688 2.642 1.293 13.141 -1.5481 -0.3419 -0.0190 13689TIP3 OH295689 1.201 3.756 10.304 0.6863 -0.5730 -0.5980 13689TIP3 H195690 1.183 3.728 10.215 0.6268 -3.1087 0.1491 13689TIP3 H295691 1.296 3.756 10.311 0.6762 -1.7717 -0.2831 13690TIP3 OH295692 2.587 1.937 12.201 -0.1511 0.1637 0.3613 13690TIP3 H195693 2.504 1.931 12.154 1.2002 -0.2180 -2.2154 13690TIP3 H295694 2.629 2.016 12.165 -0.3648 1.8639 3.4683 13691TIP3 OH295695 3.259 8.769 2.494 -0.8839 -0.2370 0.3433 13691TIP3 H195696 3.244 8.854 2.453 -0.9274 -0.7288 -0.6791 13691TIP3 H295697 3.327 8.786 2.559 0.6701 0.1712 -1.3292 13692TIP3 OH295698 10.859 3.089 11.792 -0.5236 0.2236 0.3514 13692TIP3 H195699 10.781 3.137 11.820 -0.6149 0.2017 0.1379 13692TIP3 H295700 10.827 3.031 11.722 -0.0542 1.1762 -0.6745 13693TIP3 OH295701 1.949 0.290 9.844 0.5977 -0.4999 -0.1173 13693TIP3 H195702 1.937 0.292 9.749 2.5020 1.9966 -0.4258 13693TIP3 H295703 1.883 0.228 9.876 -0.5337 -0.9150 -2.9738 13694TIP3 OH295704 1.090 3.294 13.083 0.1148 0.2163 0.2202 13694TIP3 H195705 1.170 3.241 13.081 -0.8882 -1.4393 -3.1293 13694TIP3 H295706 1.028 3.243 13.135 0.3656 0.0994 0.4050 13695TIP3 OH295707 10.684 0.205 9.625 0.1378 0.2931 0.0314 13695TIP3 H195708 10.759 0.164 9.668 -0.7666 0.4778 1.9139 13695TIP3 H295709 10.670 0.286 9.674 -2.6976 -0.8647 1.3601 13696TIP3 OH295710 4.397 1.390 12.886 -0.3301 -0.3145 -0.4284 13696TIP3 H195711 4.463 1.428 12.829 -0.3636 1.1213 0.4457 13696TIP3 H295712 4.445 1.360 12.963 -0.5170 -0.6224 -0.4263 13697TIP3 OH295713 3.055 6.000 22.357 -0.3561 0.9688 0.1595 13697TIP3 H195714 2.994 5.928 22.368 -0.0204 0.5571 -0.6199 13697TIP3 H295715 3.062 6.039 22.444 0.9126 -1.1116 1.0545 13698TIP3 OH295716 1.185 6.291 12.357 0.4482 -0.0705 -0.2634 13698TIP3 H195717 1.172 6.360 12.422 -1.2807 -1.0117 0.4482 13698TIP3 H295718 1.177 6.336 12.272 2.7843 1.1764 0.0767 13699TIP3 OH295719 3.959 10.458 9.662 -0.1135 -0.5131 0.1896 13699TIP3 H195720 3.906 10.412 9.597 0.8743 0.9236 -1.7735 13699TIP3 H295721 3.918 10.544 9.669 -0.0732 -0.5765 1.3391 13700TIP3 OH295722 9.568 0.919 10.283 0.1905 -0.0288 0.1944 13700TIP3 H195723 9.622 0.851 10.323 2.4687 1.2808 -0.5253 13700TIP3 H295724 9.537 0.972 10.356 0.6321 -0.2486 0.5424 13701TIP3 OH295725 3.364 5.971 11.632 0.2464 0.3951 -0.1290 13701TIP3 H195726 3.300 5.997 11.699 0.9401 1.0655 0.2868 13701TIP3 H295727 3.317 5.980 11.549 -0.5818 -0.3106 0.2468 13702TIP3 OH295728 5.892 4.191 8.185 0.1698 -0.6761 -0.2946 13702TIP3 H195729 5.859 4.213 8.272 -0.3207 -1.3258 -0.3032 13702TIP3 H295730 5.935 4.106 8.196 -1.1956 -1.4921 -0.9508 13703TIP3 OH295731 3.851 8.889 11.946 -0.2109 0.1132 0.3394 13703TIP3 H195732 3.791 8.828 11.988 -1.1573 2.3060 2.4224 13703TIP3 H295733 3.900 8.928 12.018 -0.2125 2.3545 -0.7795 13704TIP3 OH295734 8.899 3.366 11.819 -0.1466 0.2932 0.2202 13704TIP3 H195735 8.899 3.423 11.896 0.7350 0.2842 0.2414 13704TIP3 H295736 8.812 3.377 11.780 -0.0056 1.6072 0.2443 13705TIP3 OH295737 0.924 6.863 9.344 0.3928 0.1913 -0.2720 13705TIP3 H195738 0.886 6.947 9.369 1.6742 0.9743 -0.8218 13705TIP3 H295739 0.873 6.797 9.392 -0.4136 1.3005 0.4238 13706TIP3 OH295740 5.470 1.029 12.304 0.1454 -0.1143 -0.6071 13706TIP3 H195741 5.508 1.009 12.218 0.9576 -0.0056 -0.2843 13706TIP3 H295742 5.537 1.001 12.366 -0.0437 0.6603 -0.0427 13707TIP3 OH295743 4.779 9.369 0.044 -0.4012 0.1497 -0.1086 13707TIP3 H195744 4.758 9.303 -0.022 -0.8674 -1.0343 1.1911 13707TIP3 H295745 4.697 9.383 0.091 0.3177 -0.3496 1.3615 13708TIP3 OH295746 6.839 3.282 12.270 -0.1484 -0.6514 -0.4213 13708TIP3 H195747 6.868 3.220 12.337 -0.6811 -0.6357 -0.1654 13708TIP3 H295748 6.915 3.294 12.213 0.2353 -0.8545 0.0410 13709TIP3 OH295749 1.015 3.934 8.521 0.0617 -0.1506 0.0693 13709TIP3 H195750 0.954 3.994 8.478 -1.2871 0.2625 2.3427 13709TIP3 H295751 1.043 3.981 8.599 -0.1971 -2.0178 1.3632 13710TIP3 OH295752 11.464 5.253 10.621 -0.3682 0.7417 -0.3346 13710TIP3 H195753 11.546 5.302 10.612 -0.0129 -0.0505 -1.8225 13710TIP3 H295754 11.396 5.320 10.620 -0.0278 1.2794 -4.1475 13711TIP3 OH295755 8.472 11.251 9.549 0.2116 -0.2205 0.1713 13711TIP3 H195756 8.506 11.211 9.469 -1.9772 0.9822 -1.4552 13711TIP3 H295757 8.403 11.309 9.519 0.6438 1.8142 2.7940 13712TIP3 OH295758 9.442 1.431 9.248 0.0396 -0.6018 0.0508 13712TIP3 H195759 9.537 1.444 9.258 0.2177 -0.4501 -1.5162 13712TIP3 H295760 9.432 1.396 9.159 -1.4550 0.3301 -0.1891 13713TIP3 OH295761 1.613 6.925 12.715 -0.7986 0.4375 -0.4376 13713TIP3 H195762 1.618 6.852 12.777 0.5324 -0.3148 -1.3619 13713TIP3 H295763 1.535 6.974 12.740 0.3671 0.9328 2.6592 13714TIP3 OH295764 7.746 2.769 8.295 0.3128 0.4419 0.1613 13714TIP3 H195765 7.796 2.710 8.239 -0.1361 1.6244 -1.5343 13714TIP3 H295766 7.783 2.855 8.280 -0.1275 0.8656 1.3669 13715TIP3 OH295767 7.854 6.669 12.380 -0.4405 0.1780 -0.3263 13715TIP3 H195768 7.805 6.588 12.393 1.6805 -1.2960 -0.9249 13715TIP3 H295769 7.946 6.643 12.387 0.3196 2.8489 1.0636 13716TIP3 OH295770 10.158 10.082 13.948 -0.2242 -0.1651 0.6536 13716TIP3 H195771 10.075 10.088 13.997 0.0706 -3.2090 1.7577 13716TIP3 H295772 10.131 10.054 13.860 -0.5669 2.9872 -0.3800 13717TIP3 OH295773 8.287 9.763 7.360 -0.0143 0.4215 0.3531 13717TIP3 H195774 8.238 9.843 7.341 -0.3922 -0.2261 -1.6310 13717TIP3 H295775 8.354 9.759 7.291 0.7324 -0.3831 1.0993 13718TIP3 OH295776 10.853 6.186 8.277 0.1543 -0.1462 0.2236 13718TIP3 H195777 10.935 6.172 8.325 0.5547 3.1538 0.7493 13718TIP3 H295778 10.792 6.218 8.344 -0.8832 -0.4828 -0.5545 13719TIP3 OH295779 6.426 9.644 7.518 0.5620 -0.0660 0.1494 13719TIP3 H195780 6.392 9.700 7.588 -0.9824 0.8312 -1.2432 13719TIP3 H295781 6.383 9.559 7.532 -0.4148 0.3567 -0.1604 13720TIP3 OH295782 6.407 4.116 14.867 0.3152 0.0271 -0.2596 13720TIP3 H195783 6.420 4.192 14.811 -1.1760 0.5256 0.0210 13720TIP3 H295784 6.470 4.127 14.938 -0.8497 1.8124 0.5618 13721TIP3 OH295785 1.004 5.361 8.826 0.1809 -0.1895 -0.0570 13721TIP3 H195786 1.072 5.429 8.826 1.1517 -1.1149 -0.4607 13721TIP3 H295787 0.978 5.353 8.734 2.1788 -2.3131 -0.5351 13722TIP3 OH295788 1.235 6.214 13.841 0.1263 0.1955 0.1757 13722TIP3 H195789 1.269 6.132 13.877 -1.7008 -0.8974 -0.5079 13722TIP3 H295790 1.260 6.280 13.906 0.5379 -1.0810 1.3675 13723TIP3 OH295791 3.292 0.101 13.744 0.1886 0.1334 -0.2276 13723TIP3 H195792 3.336 0.166 13.798 0.8575 0.4030 -1.0658 13723TIP3 H295793 3.361 0.067 13.687 -0.0743 -1.5327 0.3798 13724TIP3 OH295794 5.402 3.288 10.881 0.4751 0.3419 0.0776 13724TIP3 H195795 5.435 3.212 10.834 -0.5652 -0.7995 1.1260 13724TIP3 H295796 5.351 3.337 10.816 -2.2459 -2.0164 0.2743 13725TIP3 OH295797 2.560 2.766 10.766 0.0103 -0.0731 0.2596 13725TIP3 H195798 2.625 2.834 10.783 -0.8416 0.6538 0.7051 13725TIP3 H295799 2.584 2.694 10.824 0.8106 -0.0864 -0.0775 13726TIP3 OH295800 11.319 6.183 11.135 -0.0246 -0.0235 0.3961 13726TIP3 H195801 11.299 6.244 11.064 0.2229 -0.7092 -0.2783 13726TIP3 H295802 11.331 6.098 11.092 0.8788 -0.3107 1.1652 13727TIP3 OH295803 9.924 4.817 11.032 0.2049 0.1276 -0.2164 13727TIP3 H195804 9.876 4.753 11.084 0.9364 -0.8077 -0.6523 13727TIP3 H295805 10.009 4.825 11.077 1.1352 -1.2553 -1.6112 13728TIP3 OH295806 10.853 4.077 15.186 0.3930 -0.4056 -0.2637 13728TIP3 H195807 10.786 4.142 15.207 -0.0896 -1.1040 0.4369 13728TIP3 H295808 10.922 4.126 15.144 -0.1551 0.4918 -0.1408 13729TIP3 OH295809 7.434 1.448 10.064 -0.0202 -0.4146 -0.5482 13729TIP3 H195810 7.497 1.411 10.126 1.2794 1.9525 -0.3302 13729TIP3 H295811 7.349 1.415 10.093 0.5987 0.1256 2.1665 13730TIP3 OH295812 10.694 1.922 10.272 -0.3871 0.2560 -0.1215 13730TIP3 H195813 10.670 1.838 10.232 1.8039 -1.3312 1.6048 13730TIP3 H295814 10.776 1.946 10.228 -1.3140 1.8797 -1.0408 13731TIP3 OH295815 8.955 7.081 9.126 -0.4525 0.2917 0.0823 13731TIP3 H195816 8.988 7.037 9.204 -1.4115 0.9695 0.8896 13731TIP3 H295817 8.870 7.115 9.151 -1.2338 -0.3403 -1.5773 13732TIP3 OH295818 11.377 2.367 14.145 -0.3257 -0.2711 -0.6843 13732TIP3 H195819 11.336 2.438 14.194 -1.2037 -1.6032 0.5721 13732TIP3 H295820 11.315 2.294 14.151 0.9606 -1.4490 -1.1415 13733TIP3 OH295821 6.171 8.861 12.924 0.0362 0.2743 -0.5088 13733TIP3 H195822 6.241 8.895 12.869 1.2315 -0.8387 0.2413 13733TIP3 H295823 6.154 8.773 12.889 0.9333 -0.5173 0.9233 13734TIP3 OH295824 11.213 4.824 13.499 -0.4553 0.0955 -0.3118 13734TIP3 H195825 11.130 4.834 13.452 -0.4515 0.5580 -0.2256 13734TIP3 H295826 11.217 4.731 13.521 -0.2882 -0.1983 -1.5230 13735TIP3 OH295827 7.060 7.289 11.117 0.5626 -0.1106 -0.2365 13735TIP3 H195828 7.070 7.195 11.132 0.2764 -0.1373 -0.2120 13735TIP3 H295829 7.140 7.314 11.069 0.0185 -0.6270 -1.4675 13736TIP3 OH295830 5.021 3.856 10.614 0.3169 -0.0766 -0.2874 13736TIP3 H195831 5.006 3.783 10.554 -0.6987 -0.0882 -0.0511 13736TIP3 H295832 5.027 3.815 10.700 -0.5182 0.1236 -0.1222 13737TIP3 OH295833 2.586 8.562 8.568 0.3255 0.4086 0.1976 13737TIP3 H195834 2.527 8.611 8.511 -0.2229 1.1974 1.3986 13737TIP3 H295835 2.661 8.621 8.582 -0.0089 0.6392 1.0785 13738TIP3 OH295836 3.401 0.299 12.905 0.4002 0.8191 -0.4070 13738TIP3 H195837 3.489 0.265 12.889 0.5063 0.8474 0.0830 13738TIP3 H295838 3.372 0.333 12.820 0.7763 0.6158 -0.6185 13739TIP3 OH295839 10.528 1.433 11.807 -0.9404 0.1188 -0.1813 13739TIP3 H195840 10.580 1.375 11.751 -0.3801 0.2071 0.2343 13739TIP3 H295841 10.586 1.506 11.828 -0.9891 -0.1151 0.8428 13740TIP3 OH295842 8.022 5.555 14.424 0.7213 -0.6383 0.4132 13740TIP3 H195843 8.021 5.571 14.329 2.9024 -0.7922 0.3051 13740TIP3 H295844 8.073 5.628 14.460 -0.9629 -0.0099 1.6387 13741TIP3 OH295845 9.280 9.053 11.846 0.4454 0.2695 -0.6300 13741TIP3 H195846 9.268 9.106 11.767 1.0667 1.7161 0.2118 13741TIP3 H295847 9.375 9.043 11.854 0.4131 0.5546 0.1916 13742TIP3 OH295848 4.964 1.448 12.756 -0.3853 0.2109 0.4960 13742TIP3 H195849 5.004 1.523 12.712 -0.0958 0.6359 1.4531 13742TIP3 H295850 4.999 1.451 12.846 -1.2004 -0.4392 0.8520 13743TIP3 OH295851 8.443 7.677 11.554 -0.2491 0.2406 0.1693 13743TIP3 H195852 8.388 7.748 11.586 1.8368 2.1531 -0.2958 13743TIP3 H295853 8.524 7.684 11.604 0.5978 -0.8111 -0.9803 13744TIP3 OH295854 1.188 5.218 12.036 -1.0491 0.2633 0.2001 13744TIP3 H195855 1.196 5.262 11.952 -3.2220 0.0057 -0.2077 13744TIP3 H295856 1.221 5.281 12.100 1.9518 -0.0580 -0.9014 13745TIP3 OH295857 9.703 8.577 9.479 0.2473 -0.3581 0.3531 13745TIP3 H195858 9.669 8.661 9.447 -1.2065 -1.4453 -1.1900 13745TIP3 H295859 9.782 8.599 9.526 -0.3010 1.9222 0.3211 13746TIP3 OH295860 3.440 6.184 8.609 -0.1356 -0.0211 0.4546 13746TIP3 H195861 3.435 6.088 8.606 -0.9147 -0.0239 1.3323 13746TIP3 H295862 3.472 6.204 8.696 2.8767 0.4824 -0.6697 13747TIP3 OH295863 1.602 0.947 14.243 -0.2647 -0.0125 -0.5038 13747TIP3 H195864 1.605 0.854 14.219 1.3185 0.6487 -3.3876 13747TIP3 H295865 1.691 0.966 14.273 -0.4429 0.6800 -0.4007 13748TIP3 OH295866 11.216 3.662 8.805 0.0124 0.1611 0.1037 13748TIP3 H195867 11.264 3.619 8.734 1.0391 3.4201 -1.3898 13748TIP3 H295868 11.225 3.756 8.786 0.4710 1.2482 4.6290 13749TIP3 OH295869 6.438 1.851 10.503 0.2129 -0.4783 0.0864 13749TIP3 H195870 6.367 1.912 10.482 0.4371 0.2310 1.2980 13749TIP3 H295871 6.436 1.844 10.599 1.2001 -1.1466 0.0699 13750TIP3 OH295872 0.950 8.638 12.185 0.0937 -0.0347 -0.2738 13750TIP3 H195873 0.988 8.550 12.181 -0.4259 -0.2355 -0.9305 13750TIP3 H295874 1.025 8.696 12.196 0.5612 -0.4451 -1.2291 13751TIP3 OH295875 2.063 4.806 12.451 0.1646 -0.4131 -0.0944 13751TIP3 H195876 2.004 4.881 12.457 -0.3408 -0.7749 -0.3896 13751TIP3 H295877 2.051 4.760 12.534 0.3355 -0.2632 0.0117 13752TIP3 OH295878 3.890 1.859 10.676 -0.0259 -0.3825 -0.1273 13752TIP3 H195879 3.923 1.949 10.679 1.6054 -0.9525 -0.5458 13752TIP3 H295880 3.806 1.866 10.630 0.2489 0.8699 -0.4653 13753TIP3 OH295881 7.938 2.438 8.325 0.3408 -0.5072 0.1801 13753TIP3 H195882 7.964 2.530 8.332 0.0344 -0.4725 0.9293 13753TIP3 H295883 7.864 2.438 8.264 0.1620 -0.2209 0.3986 13754TIP3 OH295884 11.261 11.231 9.640 -0.8472 -0.6404 -0.2541 13754TIP3 H195885 11.166 11.230 9.626 -0.7844 -0.2748 -0.7482 13754TIP3 H295886 11.297 11.193 9.560 -0.5642 -0.4598 -0.2124 13755TIP3 OH295887 10.136 7.919 7.766 0.2530 0.0304 -0.4988 13755TIP3 H195888 10.132 7.940 7.859 0.9284 -0.2855 -0.3969 13755TIP3 H295889 10.092 7.993 7.723 1.6081 1.1142 -0.0659 13756TIP3 OH295890 7.577 5.520 7.488 -0.3921 -0.6384 -0.1595 13756TIP3 H195891 7.667 5.526 7.520 -0.4366 -1.1348 0.0638 13756TIP3 H295892 7.555 5.428 7.497 -0.5678 -0.7117 -1.1824 13757TIP3 OH295893 8.476 8.480 11.600 0.0332 -0.1519 -0.5378 13757TIP3 H195894 8.453 8.501 11.690 -0.5413 -2.9590 0.0570 13757TIP3 H295895 8.569 8.501 11.593 -0.0590 0.6518 0.4912 13758TIP3 OH295896 4.119 4.716 9.902 0.0492 0.3667 -0.1632 13758TIP3 H195897 4.204 4.673 9.894 0.4778 1.1742 -0.0952 13758TIP3 H295898 4.138 4.809 9.888 -1.0449 0.4105 -1.5443 13759TIP3 OH295899 9.691 8.293 8.634 0.7794 0.7311 -0.3658 13759TIP3 H195900 9.710 8.199 8.625 1.5296 0.8630 -0.2377 13759TIP3 H295901 9.597 8.297 8.648 0.3753 0.1231 -2.4359 13760TIP3 OH295902 6.979 3.005 10.417 0.2323 -0.5498 -0.2606 13760TIP3 H195903 7.026 2.948 10.356 0.5257 -1.1800 0.5480 13760TIP3 H295904 6.995 2.967 10.503 -0.5639 0.0691 0.1721 13761TIP3 OH295905 7.610 6.348 14.231 0.5085 0.1679 0.1842 13761TIP3 H195906 7.590 6.266 14.187 1.5402 -1.2854 2.2635 13761TIP3 H295907 7.524 6.385 14.251 0.0062 0.7570 -2.6328 13762TIP3 OH295908 0.784 1.991 14.030 0.1578 0.7621 -0.5140 13762TIP3 H195909 0.712 1.945 13.985 -0.7488 2.0047 -0.3789 13762TIP3 H295910 0.761 1.985 14.123 0.1883 1.2193 -0.4766 13763TIP3 OH295911 1.037 6.544 11.810 0.0928 0.2874 -0.2486 13763TIP3 H195912 1.081 6.606 11.868 -0.9924 0.8452 -0.0053 13763TIP3 H295913 1.017 6.469 11.865 1.4479 -0.3315 -0.5539 13764TIP3 OH295914 11.256 0.649 10.624 -0.3401 0.2716 0.4083 13764TIP3 H195915 11.335 0.623 10.671 -0.0781 -0.5930 -0.4948 13764TIP3 H295916 11.255 0.745 10.630 1.6557 0.4218 -0.9558 13765TIP3 OH295917 2.549 3.143 9.230 -0.2748 -0.0685 -0.0959 13765TIP3 H195918 2.620 3.128 9.292 0.1828 0.0031 -0.5882 13765TIP3 H295919 2.509 3.225 9.258 0.1387 0.1325 -0.0881 13766TIP3 OH295920 7.098 8.516 13.316 0.4162 0.4389 -0.4590 13766TIP3 H195921 7.111 8.434 13.269 -0.6981 -0.5153 0.8095 13766TIP3 H295922 7.142 8.503 13.400 -0.5535 0.7431 0.1197 13767TIP3 OH295923 1.618 1.238 10.155 0.3845 0.1042 0.3515 13767TIP3 H195924 1.672 1.301 10.203 1.9932 0.1693 -1.4661 13767TIP3 H295925 1.615 1.271 10.066 -1.8511 -0.4667 0.1522 13768TIP3 OH295926 5.663 10.738 11.683 0.0515 -0.3781 0.1628 13768TIP3 H195927 5.736 10.680 11.704 2.3853 1.8967 -0.9960 13768TIP3 H295928 5.625 10.760 11.768 2.1121 -0.0071 1.0589 13769TIP3 OH295929 0.916 8.480 12.562 0.4456 -0.2101 -0.1540 13769TIP3 H195930 0.897 8.559 12.613 -0.6444 -0.4443 -0.1794 13769TIP3 H295931 0.982 8.434 12.614 0.1389 0.0825 0.5161 13770TIP3 OH295932 3.781 7.026 12.309 0.0819 0.5099 -0.0683 13770TIP3 H195933 3.823 6.943 12.286 0.0547 0.1349 1.1612 13770TIP3 H295934 3.851 7.076 12.352 -0.6995 -0.1600 2.0955 13771TIP3 OH295935 7.250 11.040 13.595 0.3718 0.4548 0.3155 13771TIP3 H195936 7.276 11.129 13.572 -0.1251 0.2203 -1.2267 13771TIP3 H295937 7.164 11.050 13.636 -0.2532 0.5862 -0.9945 13772TIP3 OH295938 9.415 2.814 13.418 -0.1358 -0.2584 -0.4568 13772TIP3 H195939 9.337 2.869 13.414 0.6735 1.1470 1.4419 13772TIP3 H295940 9.384 2.731 13.455 -0.8998 -0.0527 -0.6279 13773TIP3 OH295941 4.672 4.082 12.437 -0.4386 0.0931 -0.0534 13773TIP3 H195942 4.663 3.987 12.449 -1.7227 0.2169 0.1272 13773TIP3 H295943 4.622 4.100 12.358 -1.1680 0.7618 0.5416 13774TIP3 OH295944 0.495 10.988 7.950 -0.3168 -0.3779 0.5586 13774TIP3 H195945 0.426 10.921 7.955 -0.4111 -0.2198 1.6077 13774TIP3 H295946 0.448 11.070 7.934 -0.3017 -0.3801 0.5014 13775TIP3 OH295947 2.277 7.126 13.950 -0.0750 -0.0148 0.3949 13775TIP3 H195948 2.226 7.180 13.891 -0.6410 -0.5336 0.3936 13775TIP3 H295949 2.303 7.185 14.021 -0.6550 0.2650 0.3803 13776TIP3 OH295950 0.865 8.397 9.857 -0.0184 0.0185 0.7074 13776TIP3 H195951 0.938 8.456 9.840 0.3534 -0.1278 1.7630 13776TIP3 H295952 0.891 8.349 9.935 -0.7598 -0.8283 0.4426 13777TIP3 OH295953 0.831 8.391 9.279 0.1245 0.0294 -0.1846 13777TIP3 H195954 0.835 8.324 9.347 -1.4056 1.0479 0.9666 13777TIP3 H295955 0.739 8.394 9.253 0.3921 0.8185 -1.1107 13778TIP3 OH295956 6.512 6.380 10.522 -0.0460 0.1394 0.0259 13778TIP3 H195957 6.544 6.310 10.465 -2.5448 1.1615 -2.9656 13778TIP3 H295958 6.446 6.338 10.577 -1.8802 0.0414 -2.0826 13779TIP3 OH295959 8.938 10.100 11.272 -0.1747 0.5746 0.1444 13779TIP3 H195960 8.887 10.181 11.280 0.1660 0.6990 1.2342 13779TIP3 H295961 9.001 10.118 11.202 -1.7242 0.3418 -1.3761 13780TIP3 OH295962 8.489 0.764 10.131 0.0655 -0.0159 -0.3081 13780TIP3 H195963 8.490 0.825 10.057 -0.3756 0.0976 -0.2193 13780TIP3 H295964 8.396 0.748 10.148 0.0790 1.2801 1.3119 13781TIP3 OH295965 5.661 7.606 14.773 -0.0876 0.0563 -0.1011 13781TIP3 H195966 5.673 7.678 14.711 2.1592 -0.3885 -0.2454 13781TIP3 H295967 5.734 7.547 14.756 -1.1207 -1.6072 0.9343 13782TIP3 OH295968 10.763 1.284 11.066 0.3901 -0.0047 0.0433 13782TIP3 H195969 10.856 1.277 11.043 0.1511 -0.1963 -0.8903 13782TIP3 H295970 10.738 1.371 11.037 -0.0313 -0.4206 -0.8666 13783TIP3 OH295971 2.900 3.751 14.607 -0.2711 0.5668 0.2815 13783TIP3 H195972 2.953 3.677 14.637 0.6811 0.4605 -1.4882 13783TIP3 H295973 2.925 3.823 14.664 3.1777 0.9760 -1.4791 13784TIP3 OH295974 8.943 0.842 14.947 -0.1722 0.0427 0.1115 13784TIP3 H195975 8.950 0.779 15.019 0.6860 0.1112 0.1075 13784TIP3 H295976 8.939 0.927 14.990 -0.5206 0.0345 0.0970 13785TIP3 OH295977 8.285 8.589 11.385 0.1492 0.2095 0.1202 13785TIP3 H195978 8.320 8.571 11.472 -1.8257 -1.4646 0.6313 13785TIP3 H295979 8.218 8.655 11.399 -0.4118 -0.3147 -0.0631 13786TIP3 OH295980 5.685 5.547 15.116 -1.1273 0.8774 -0.1844 13786TIP3 H195981 5.645 5.505 15.192 0.9726 -2.1874 -0.5974 13786TIP3 H295982 5.611 5.564 15.057 -2.4346 0.6315 1.3193 13787TIP3 OH295983 9.113 8.012 12.454 -0.5268 -0.3634 -0.0943 13787TIP3 H195984 9.084 8.060 12.532 1.7128 0.3607 0.3488 13787TIP3 H295985 9.185 8.063 12.419 -0.5688 -1.4234 -1.8717 13788TIP3 OH295986 3.657 1.763 9.873 -0.5823 0.7928 -0.1754 13788TIP3 H195987 3.566 1.779 9.899 -0.6169 0.9728 -0.4064 13788TIP3 H295988 3.670 1.818 9.796 0.0801 1.6719 0.5449 13789TIP3 OH295989 8.576 3.880 14.866 0.8151 0.2778 -0.0716 13789TIP3 H195990 8.541 3.881 14.777 0.4555 0.6843 0.0692 13789TIP3 H295991 8.636 3.806 14.868 -1.4627 -1.6637 0.2398 13790TIP3 OH295992 7.877 9.501 8.252 -0.3819 0.2921 -0.3068 13790TIP3 H195993 7.965 9.479 8.220 -0.8861 0.0463 -1.5504 13790TIP3 H295994 7.849 9.573 8.196 -1.0852 0.2004 -0.0810 13791TIP3 OH295995 10.250 11.115 8.829 0.2727 0.3842 0.1739 13791TIP3 H195996 10.310 11.190 8.826 -1.3759 1.7802 -0.0967 13791TIP3 H295997 10.294 11.047 8.779 2.2247 0.8449 1.1704 13792TIP3 OH295998 5.234 11.053 8.277 -0.5459 -0.2575 0.1232 13792TIP3 H195999 5.176 11.128 8.265 -0.2948 -0.2146 -0.8826 13792TIP3 H296000 5.241 11.044 8.372 0.1912 1.6125 0.2953 13793TIP3 OH296001 10.201 5.208 9.181 -0.4114 0.3810 0.3589 13793TIP3 H196002 10.267 5.220 9.249 0.8270 -1.8904 -0.3414 13793TIP3 H296003 10.121 5.185 9.229 0.4192 -1.1025 1.1280 13794TIP3 OH296004 11.164 5.207 11.952 -0.6223 0.2719 -0.3317 13794TIP3 H196005 11.251 5.190 11.917 -0.6559 0.8043 -0.6840 13794TIP3 H296006 11.132 5.283 11.902 0.1145 2.3542 2.1820 13795TIP3 OH296007 5.482 0.132 10.632 0.1826 0.0886 0.2345 13795TIP3 H196008 5.561 0.180 10.655 0.0123 -0.3723 1.9758 13795TIP3 H296009 5.501 0.041 10.656 -1.2954 0.1844 2.0055 13796TIP3 OH296010 8.019 9.907 10.430 0.0938 -0.1769 -0.1845 13796TIP3 H196011 7.966 9.961 10.371 0.2873 -0.8668 -1.0089 13796TIP3 H296012 8.108 9.941 10.418 -0.0816 0.6918 0.8706 13797TIP3 OH296013 10.744 9.143 14.601 0.0148 -0.0047 -0.5025 13797TIP3 H196014 10.771 9.149 14.509 -1.7730 1.2982 -0.9973 13797TIP3 H296015 10.821 9.109 14.646 1.0354 -0.4279 -2.4320 13798TIP3 OH296016 3.570 4.904 11.471 0.5558 0.7554 -0.2365 13798TIP3 H196017 3.476 4.887 11.473 0.7254 -0.4609 2.6906 13798TIP3 H296018 3.579 4.996 11.496 0.1677 0.6478 0.3079 13799TIP3 OH296019 0.116 7.792 13.249 -0.1187 -0.0803 0.5289 13799TIP3 H196020 0.046 7.852 13.271 -0.5384 -0.3862 0.0539 13799TIP3 H296021 0.095 7.711 13.297 -0.9676 -0.7052 -0.8376 13800TIP3 OH296022 7.189 10.588 13.866 -0.3005 0.0669 -0.5422 13800TIP3 H196023 7.168 10.675 13.900 -0.0389 -0.4379 1.0002 13800TIP3 H296024 7.229 10.543 13.940 1.6649 -0.6409 -1.9544 13801TIP3 OH296025 5.437 8.301 9.211 -0.8695 0.2465 0.0581 13801TIP3 H196026 5.455 8.343 9.295 -0.7907 -0.3529 0.3484 13801TIP3 H296027 5.514 8.321 9.158 -1.2827 1.3088 -0.1496 13802TIP3 OH296028 11.005 5.798 7.530 -0.7227 -0.3644 -0.0776 13802TIP3 H196029 10.938 5.832 7.589 -0.7680 -0.8751 0.1690 13802TIP3 H296030 11.088 5.833 7.564 -0.5832 -1.7859 1.1490 13803TIP3 OH296031 0.380 3.564 14.454 -0.0928 -0.3002 -0.1630 13803TIP3 H196032 0.319 3.491 14.442 -0.1642 -0.3522 0.4684 13803TIP3 H296033 0.340 3.618 14.521 -0.8520 1.2218 -1.7667 13804TIP3 OH296034 8.727 8.737 9.938 -0.3637 -0.1848 -0.3264 13804TIP3 H196035 8.765 8.798 10.000 -0.5231 -0.4494 0.0373 13804TIP3 H296036 8.745 8.651 9.975 -1.6552 -0.3079 0.0719 13805TIP3 OH296037 5.092 5.082 11.217 0.4580 0.0265 0.5152 13805TIP3 H196038 5.094 5.078 11.121 1.1641 -0.1159 0.5334 13805TIP3 H296039 5.184 5.087 11.243 0.3435 -1.2307 1.2371 13806TIP3 OH296040 10.646 4.462 9.550 0.3113 0.0613 0.5840 13806TIP3 H196041 10.649 4.552 9.519 -1.0463 -0.2247 -0.4587 13806TIP3 H296042 10.616 4.469 9.641 0.5153 0.6592 0.6135 13807TIP3 OH296043 7.403 8.528 13.471 0.1261 -0.6585 -0.3517 13807TIP3 H196044 7.336 8.512 13.537 -0.8029 0.3396 -1.0035 13807TIP3 H296045 7.387 8.618 13.442 0.1237 -1.2491 -2.3424 13808TIP3 OH296046 10.891 0.351 10.492 -0.2145 0.1543 0.2472 13808TIP3 H196047 10.832 0.306 10.553 -0.2175 -0.6029 -0.3099 13808TIP3 H296048 10.962 0.384 10.548 -0.5429 0.0278 0.7491 13809TIP3 OH296049 11.320 7.642 7.990 0.1071 0.0479 -0.4963 13809TIP3 H196050 11.309 7.549 7.970 -2.2693 -0.2441 1.6267 13809TIP3 H296051 11.267 7.656 8.069 0.7734 3.1130 -0.4683 13810TIP3 OH296052 2.575 10.082 8.901 0.0503 -0.2449 0.3283 13810TIP3 H196053 2.639 10.112 8.965 -0.0229 1.3055 -0.2678 13810TIP3 H296054 2.618 10.009 8.857 1.6305 0.9854 -0.3205 13811TIP3 OH296055 11.197 3.098 13.936 -0.0301 -0.2271 -0.0444 13811TIP3 H196056 11.238 3.162 13.878 -0.6266 1.7871 1.6460 13811TIP3 H296057 11.129 3.057 13.883 0.0394 0.8930 -1.0253 13812TIP3 OH296058 10.385 10.542 13.166 -0.0572 -0.3442 -0.4542 13812TIP3 H196059 10.465 10.582 13.201 0.7512 -1.4839 -0.8947 13812TIP3 H296060 10.334 10.518 13.243 0.0921 0.2871 -0.1568 13813TIP3 OH296061 9.663 5.317 8.464 -0.0300 0.9085 -0.6232 13813TIP3 H196062 9.596 5.284 8.405 0.9981 -3.2779 0.2541 13813TIP3 H296063 9.615 5.343 8.543 -0.7932 -0.4757 -0.6035 13814TIP3 OH296064 10.702 8.672 13.752 -0.9238 -0.6327 0.2515 13814TIP3 H196065 10.765 8.643 13.687 -1.2677 -1.0724 0.1089 13814TIP3 H296066 10.687 8.594 13.806 -0.3157 -0.1555 1.1268 13815TIP3 OH296067 7.810 4.197 8.492 -0.1485 0.5198 0.0243 13815TIP3 H196068 7.790 4.227 8.581 -0.3960 0.1339 0.1075 13815TIP3 H296069 7.764 4.258 8.435 1.0816 1.5634 0.1060 13816TIP3 OH296070 5.518 2.166 11.207 -0.2408 -0.1515 0.3629 13816TIP3 H196071 5.516 2.261 11.196 -0.1750 -0.3231 -1.3425 13816TIP3 H296072 5.537 2.153 11.300 0.8448 1.5196 0.4160 13817TIP3 OH296073 3.014 9.645 11.715 -0.1575 0.5890 0.0084 13817TIP3 H196074 2.970 9.627 11.632 0.1191 0.1770 -0.0507 13817TIP3 H296075 3.042 9.736 11.708 -1.1710 0.9274 0.1281 13818TIP3 OH296076 2.113 9.186 9.501 -0.2241 -0.2110 0.2896 13818TIP3 H196077 2.164 9.165 9.423 -2.3150 1.4022 -1.6637 13818TIP3 H296078 2.055 9.257 9.473 -0.7913 0.7281 3.4609 13819TIP3 OH296079 7.747 3.529 9.564 0.5028 0.1885 -0.8032 13819TIP3 H196080 7.803 3.460 9.599 -0.1694 0.0499 0.0053 13819TIP3 H296081 7.802 3.608 9.568 1.4689 -0.3632 -2.2433 13820TIP3 OH296082 6.688 7.316 11.927 -0.1642 -0.4944 -0.7473 13820TIP3 H196083 6.616 7.369 11.893 -0.5577 -0.5790 -0.0581 13820TIP3 H296084 6.767 7.360 11.896 -0.4967 0.2512 -0.5506 13821TIP3 OH296085 6.462 2.137 9.600 0.1250 0.2060 -0.1638 13821TIP3 H196086 6.433 2.071 9.538 -1.0441 0.9488 -0.4303 13821TIP3 H296087 6.493 2.209 9.546 0.1770 0.4016 0.1216 13822TIP3 OH296088 10.319 1.226 10.151 -0.2123 -0.0988 0.0262 13822TIP3 H196089 10.256 1.251 10.083 0.3204 -0.4389 -0.6102 13822TIP3 H296090 10.388 1.292 10.145 0.2173 -0.5717 -0.2965 13823TIP3 OH296091 10.586 5.874 8.109 -0.3524 0.4446 -0.5430 13823TIP3 H196092 10.565 5.945 8.170 -2.0829 -0.8977 0.4893 13823TIP3 H296093 10.567 5.911 8.023 -0.0105 1.6383 -0.1328 13824TIP3 OH296094 1.157 6.223 7.222 -0.1442 1.0257 -0.1904 13824TIP3 H196095 1.143 6.317 7.224 -0.6599 1.0062 -1.5422 13824TIP3 H296096 1.069 6.186 7.209 0.1953 0.4447 -0.9488 13825TIP3 OH296097 7.104 8.249 9.810 -0.6596 1.0476 -0.2238 13825TIP3 H196098 7.052 8.175 9.779 0.0194 0.2631 0.4348 13825TIP3 H296099 7.166 8.266 9.739 2.4076 -2.1983 1.3253 13826TIP3 OH296100 2.963 6.052 8.438 0.2335 0.7072 -0.5235 13826TIP3 H196101 3.055 6.076 8.454 -0.3532 0.9326 3.4022 13826TIP3 H296102 2.915 6.135 8.448 -0.5625 0.2466 -0.4782 13827TIP3 OH296103 9.381 4.869 13.170 -0.0743 -0.0564 0.0619 13827TIP3 H196104 9.289 4.864 13.147 -0.0557 -0.4944 0.0691 13827TIP3 H296105 9.413 4.779 13.162 0.4521 0.1600 -0.3508 13828TIP3 OH296106 1.704 8.614 8.089 -0.5837 0.1723 -0.3983 13828TIP3 H196107 1.798 8.611 8.070 -0.4830 0.9588 -0.0591 13828TIP3 H296108 1.668 8.670 8.020 -0.9240 -0.6962 -0.9475 13829TIP3 OH296109 5.820 2.427 14.113 -0.7388 0.0869 -0.2107 13829TIP3 H196110 5.820 2.521 14.097 -2.0332 -0.0340 -1.0069 13829TIP3 H296111 5.806 2.387 14.027 0.2613 -0.8584 0.0416 13830TIP3 OH296112 9.705 9.107 10.607 -0.1268 0.1867 0.2900 13830TIP3 H196113 9.748 9.030 10.571 0.9616 0.7391 0.3668 13830TIP3 H296114 9.769 9.178 10.596 -1.6726 1.4627 -1.2880 13831TIP3 OH296115 0.077 8.082 12.587 -0.1977 0.2476 -0.2070 13831TIP3 H196116 0.082 8.108 12.679 2.5215 -0.2328 -0.1533 13831TIP3 H296117 0.047 7.990 12.590 0.2298 0.1221 0.2137 13832TIP3 OH296118 1.813 7.373 13.345 -0.2973 0.1237 0.5622 13832TIP3 H196119 1.831 7.388 13.438 0.3860 -0.1840 0.4862 13832TIP3 H296120 1.718 7.378 13.338 -0.2414 3.2209 0.7408 13833TIP3 OH296121 5.886 4.828 13.330 -0.1631 -0.2870 0.2793 13833TIP3 H196122 5.916 4.823 13.239 -1.4070 0.0790 -0.1673 13833TIP3 H296123 5.959 4.793 13.381 2.1341 2.9615 -0.4928 13834TIP3 OH296124 5.858 8.624 10.048 0.1280 0.0321 -0.4898 13834TIP3 H196125 5.780 8.569 10.043 -0.4165 -0.6283 5.9999 13834TIP3 H296126 5.931 8.563 10.042 -0.2018 -0.4224 0.0262 13835TIP3 OH296127 3.622 0.773 10.493 0.4400 -0.6870 -0.2860 13835TIP3 H196128 3.568 0.852 10.499 0.5718 -0.6349 0.2738 13835TIP3 H296129 3.561 0.701 10.505 0.5310 -0.6182 0.6540 13836TIP3 OH296130 1.221 6.777 8.225 0.0029 -0.4220 0.5061 13836TIP3 H196131 1.262 6.692 8.211 1.4558 0.5554 -1.8866 13836TIP3 H296132 1.269 6.816 8.298 2.8090 0.2222 -1.4953 13837TIP3 OH296133 6.581 4.590 10.865 -0.3746 0.4631 0.2661 13837TIP3 H196134 6.653 4.627 10.917 1.3962 0.6291 -2.1622 13837TIP3 H296135 6.543 4.666 10.820 1.0671 -0.1186 -2.1001 13838TIP3 OH296136 5.251 6.138 14.780 0.1860 -0.5035 0.1365 13838TIP3 H196137 5.326 6.188 14.749 -0.3424 -0.8676 -1.8889 13838TIP3 H296138 5.268 6.124 14.873 1.8101 0.8111 0.0839 13839TIP3 OH296139 5.183 9.850 9.235 0.1442 0.0397 0.4564 13839TIP3 H196140 5.109 9.855 9.175 -0.8525 0.8778 1.6827 13839TIP3 H296141 5.237 9.926 9.213 -1.1565 1.4054 1.7281 13840TIP3 OH296142 5.981 6.464 12.153 -0.5411 -0.1803 -0.1522 13840TIP3 H196143 5.957 6.532 12.089 0.4939 -0.9587 -1.4051 13840TIP3 H296144 6.014 6.513 12.228 0.6670 0.7363 -1.2297 13841TIP3 OH296145 2.020 1.548 12.072 -0.1882 0.1399 -0.2576 13841TIP3 H196146 2.097 1.583 12.117 -1.1665 1.1999 0.6541 13841TIP3 H296147 2.055 1.508 11.993 1.3286 0.3512 0.2731 13842TIP3 OH296148 11.269 3.646 7.389 -0.4099 -0.0912 -0.3426 13842TIP3 H196149 11.312 3.568 7.353 0.8253 -0.2728 1.4004 13842TIP3 H296150 11.205 3.671 7.322 0.2518 -1.6695 -1.6375 13843TIP3 OH296151 0.186 8.864 13.474 -0.0006 0.1835 0.5381 13843TIP3 H196152 0.171 8.776 13.438 0.7033 0.4311 -0.3723 13843TIP3 H296153 0.099 8.905 13.473 0.1626 0.6056 -2.0240 13844TIP3 OH296154 4.353 3.784 11.729 0.2237 -0.2236 0.0699 13844TIP3 H196155 4.416 3.714 11.745 -0.1505 -0.4706 0.4605 13844TIP3 H296156 4.347 3.789 11.633 0.9115 -0.1249 0.0219 13845TIP3 OH296157 9.027 8.974 12.625 -0.2998 -0.6307 -0.7682 13845TIP3 H196158 8.968 8.905 12.655 0.7568 -0.8580 0.9414 13845TIP3 H296159 9.113 8.932 12.621 0.4177 0.6013 0.6038 13846TIP3 OH296160 8.922 2.016 14.334 0.8412 -0.5252 -0.1960 13846TIP3 H196161 8.905 2.096 14.382 -0.0673 -0.7716 -0.0909 13846TIP3 H296162 8.958 1.955 14.399 -0.7939 -1.0037 0.3043 13847TIP3 OH296163 7.718 5.610 8.394 0.0164 -0.2553 -0.4478 13847TIP3 H196164 7.627 5.583 8.405 -0.9420 2.6899 -0.3670 13847TIP3 H296165 7.723 5.642 8.305 1.1713 -0.9346 -0.6483 13848TIP3 OH296166 0.374 8.945 11.537 -0.2327 0.4303 0.2351 13848TIP3 H196167 0.454 8.903 11.506 -0.0891 0.2042 0.8989 13848TIP3 H296168 0.378 9.034 11.502 -1.0826 -0.3792 -2.1332 13849TIP3 OH296169 6.726 2.804 8.400 -0.2153 0.0347 0.1762 13849TIP3 H196170 6.715 2.797 8.305 3.8602 -0.9140 -0.4267 13849TIP3 H296171 6.799 2.866 8.410 -0.3863 -0.0931 2.6732 13850TIP3 OH296172 1.462 1.771 8.351 0.4366 0.7108 0.0173 13850TIP3 H196173 1.461 1.833 8.424 2.0205 1.0741 -0.2209 13850TIP3 H296174 1.372 1.739 8.344 -0.7001 3.7084 -0.4856 13851TIP3 OH296175 4.245 1.392 14.333 -0.1543 0.2318 0.2330 13851TIP3 H196176 4.159 1.381 14.374 -0.5569 -0.1092 -0.6631 13851TIP3 H296177 4.261 1.308 14.289 0.8374 0.1405 0.7574 13852TIP3 OH296178 10.525 3.060 9.291 0.1538 0.4636 0.6680 13852TIP3 H196179 10.566 3.099 9.214 0.1038 0.6566 0.7392 13852TIP3 H296180 10.592 3.066 9.359 -0.2000 1.3188 0.9449 13853TIP3 OH296181 2.386 -0.015 9.368 -0.1887 -0.0434 -0.8158 13853TIP3 H196182 2.425 0.072 9.376 -1.6569 0.5502 0.3374 13853TIP3 H296183 2.346 -0.015 9.281 1.2802 -0.2373 -1.5321 13854TIP3 OH296184 3.067 3.481 10.709 0.1799 -0.2541 -0.0013 13854TIP3 H196185 3.114 3.448 10.785 -0.9552 -2.8952 -0.3463 13854TIP3 H296186 3.124 3.460 10.635 0.6542 1.0640 -0.0377 13855TIP3 OH296187 6.164 8.308 8.032 0.5248 -0.2365 0.4990 13855TIP3 H196188 6.162 8.215 8.051 0.6106 -0.2562 0.4155 13855TIP3 H296189 6.251 8.323 7.993 0.7602 -0.0047 1.1004 13856TIP3 OH296190 9.150 7.697 9.158 0.3920 0.0364 0.0136 13856TIP3 H196191 9.240 7.677 9.134 0.4662 1.1573 -0.7350 13856TIP3 H296192 9.097 7.635 9.107 0.7320 -0.6164 0.4488 13857TIP3 OH296193 6.703 2.981 10.269 -0.1264 -0.4736 0.0394 13857TIP3 H196194 6.797 2.966 10.281 -0.4604 -3.2248 -0.1030 13857TIP3 H296195 6.662 2.901 10.300 -2.2050 -0.7474 -2.9790 13858TIP3 OH296196 7.878 6.294 11.526 0.4790 0.2574 0.2237 13858TIP3 H196197 7.911 6.363 11.583 0.6663 0.2066 0.1768 13858TIP3 H296198 7.804 6.257 11.574 -1.2627 2.1616 -0.8318 13859TIP3 OH296199 8.480 9.718 12.143 0.3780 -0.0668 0.0614 13859TIP3 H196200 8.513 9.629 12.127 0.6019 -0.5764 2.8909 13859TIP3 H296201 8.536 9.774 12.089 3.4985 -1.2692 1.7894 13860TIP3 OH296202 7.129 5.808 12.719 0.3203 -0.1372 -0.6862 13860TIP3 H196203 7.108 5.750 12.646 1.7074 0.9458 -2.0265 13860TIP3 H296204 7.185 5.876 12.680 0.6030 0.8294 1.2719 13861TIP3 OH296205 3.917 3.309 14.128 0.3627 0.0660 0.2256 13861TIP3 H196206 3.995 3.261 14.101 0.1952 -0.3725 0.5102 13861TIP3 H296207 3.932 3.399 14.098 0.3661 -0.3118 -0.9553 13862TIP3 OH296208 9.352 6.063 14.153 0.2859 0.0749 -0.1847 13862TIP3 H196209 9.439 6.069 14.114 0.1509 -2.8527 -1.2414 13862TIP3 H296210 9.312 6.148 14.137 2.3122 0.9023 -1.2546 13863TIP3 OH296211 10.850 4.913 14.513 0.0961 0.0827 0.4055 13863TIP3 H196212 10.915 4.895 14.581 0.7991 -0.8992 -0.4996 13863TIP3 H296213 10.796 4.983 14.550 0.3545 -0.5403 2.0269 13864TIP3 OH296214 0.679 1.007 10.453 0.0083 0.2194 -0.3705 13864TIP3 H196215 0.739 1.078 10.432 0.7525 -0.3370 -0.1854 13864TIP3 H296216 0.646 0.978 10.369 -1.2717 1.5913 -0.3708 13865TIP3 OH296217 5.176 1.594 11.312 0.0067 1.0462 0.4583 13865TIP3 H196218 5.106 1.529 11.323 1.2946 -0.5477 -0.3377 13865TIP3 H296219 5.219 1.597 11.398 -1.2091 2.2932 1.0548 13866TIP3 OH296220 11.389 8.563 12.576 0.2498 0.2119 -0.1644 13866TIP3 H196221 11.333 8.574 12.653 2.7388 -0.3957 1.8733 13866TIP3 H296222 11.398 8.468 12.566 2.4578 0.2472 0.8664 13867TIP3 OH296223 6.879 8.765 10.242 -0.2384 -0.0160 -0.3112 13867TIP3 H196224 6.902 8.707 10.315 -2.2498 0.8833 1.1181 13867TIP3 H296225 6.909 8.717 10.164 2.1270 -0.9362 1.0540 13868TIP3 OH296226 4.987 1.980 10.970 0.2269 0.1869 0.1853 13868TIP3 H196227 4.979 1.938 11.056 0.5434 -1.5536 -0.5823 13868TIP3 H296228 5.081 1.982 10.953 0.1359 -0.0067 -0.3542 13869TIP3 OH296229 5.338 2.864 10.938 -0.3574 -0.3195 0.1560 13869TIP3 H196230 5.385 2.909 10.867 -1.9690 -1.1028 -1.4898 13869TIP3 H296231 5.339 2.927 11.010 2.6959 -0.0901 0.0446 13870TIP3 OH296232 6.985 7.800 14.754 -0.0127 0.0481 0.2232 13870TIP3 H196233 6.961 7.719 14.711 -0.0357 0.0836 0.1698 13870TIP3 H296234 7.018 7.856 14.684 2.0088 -0.6672 0.5617 13871TIP3 OH296235 7.165 10.866 11.535 -0.0114 0.1017 -0.0030 13871TIP3 H196236 7.128 10.795 11.589 -0.6873 0.0843 -0.4822 13871TIP3 H296237 7.255 10.838 11.518 -0.3281 -0.7476 -0.3540 13872TIP3 OH296238 4.253 7.434 12.547 -0.1552 0.3192 -0.1739 13872TIP3 H196239 4.294 7.359 12.504 0.1743 0.4321 -0.0645 13872TIP3 H296240 4.327 7.485 12.582 -0.4360 -0.5947 1.9141 13873TIP3 OH296241 8.418 11.310 10.354 -0.5570 -0.2794 0.2995 13873TIP3 H196242 8.511 11.331 10.346 -0.4828 0.4904 2.3891 13873TIP3 H296243 8.374 11.374 10.298 0.0214 2.0366 2.2730 13874TIP3 OH296244 5.643 0.770 10.093 0.0533 0.1594 -0.6042 13874TIP3 H196245 5.677 0.681 10.103 -0.7965 0.0864 2.4621 13874TIP3 H296246 5.549 0.758 10.081 -0.3080 0.6146 1.4404 13875TIP3 OH296247 11.172 1.406 9.926 0.2439 -0.0505 -0.1718 13875TIP3 H196248 11.101 1.353 9.963 0.2644 0.7990 1.1432 13875TIP3 H296249 11.251 1.353 9.941 0.0868 -0.2902 -0.1870 13876TIP3 OH296250 4.926 2.222 10.586 0.2071 0.2671 -0.1177 13876TIP3 H196251 5.002 2.278 10.601 0.6755 -0.2995 -0.3447 13876TIP3 H296252 4.902 2.191 10.674 0.3943 0.2432 -0.0746 13877TIP3 OH296253 8.853 7.161 12.939 0.5091 -0.0580 0.2080 13877TIP3 H196254 8.912 7.210 12.996 -0.1454 1.7777 -0.5922 13877TIP3 H296255 8.843 7.217 12.862 -1.7690 -0.5973 0.0498 13878TIP3 OH296256 11.230 3.611 9.461 -0.5049 -0.3116 0.6910 13878TIP3 H196257 11.267 3.526 9.436 -0.5818 -0.6540 1.7071 13878TIP3 H296258 11.164 3.591 9.527 -1.3861 0.4434 0.0782 13879TIP3 OH296259 1.945 6.239 13.896 -0.0223 -0.3919 -0.3944 13879TIP3 H196260 1.896 6.284 13.826 -0.2573 -1.8398 -1.2048 13879TIP3 H296261 2.009 6.304 13.926 -1.8110 1.2599 0.0761 13880TIP3 OH296262 2.483 9.354 15.164 -0.7717 -0.2110 -0.1189 13880TIP3 H196263 2.572 9.358 15.200 -0.3851 -0.8721 -0.9419 13880TIP3 H296264 2.486 9.409 15.086 -0.6947 -1.2841 -0.8930 13881TIP3 OH296265 9.667 10.334 13.117 -0.1161 0.0549 0.4292 13881TIP3 H196266 9.653 10.367 13.206 -1.5146 -0.7823 0.5432 13881TIP3 H296267 9.691 10.242 13.129 -0.3628 -0.0768 -0.0496 13882TIP3 OH296268 4.663 10.019 9.463 0.4678 -0.0094 0.0137 13882TIP3 H196269 4.643 10.022 9.557 3.0463 -1.1182 0.6828 13882TIP3 H296270 4.630 9.934 9.434 0.8348 -0.2268 0.2279 13883TIP3 OH296271 7.976 0.114 13.963 -0.4903 -0.1571 0.0371 13883TIP3 H196272 7.936 0.144 13.882 0.3595 -0.9834 -0.7143 13883TIP3 H296273 8.010 0.027 13.942 0.1546 -0.1875 1.1416 13884TIP3 OH296274 6.834 10.036 9.508 0.1340 -0.2397 0.4898 13884TIP3 H196275 6.782 10.111 9.480 -1.1257 -0.4654 2.1051 13884TIP3 H296276 6.776 9.961 9.494 1.3157 -0.9549 -0.9537 13885TIP3 OH296277 0.980 5.903 7.925 0.3494 0.3744 0.2332 13885TIP3 H196278 0.973 5.989 7.885 -0.3957 -0.3502 -1.2713 13885TIP3 H296279 0.933 5.911 8.008 0.2519 1.4070 0.0829 13886TIP3 OH296280 0.764 4.267 12.258 -0.2149 -0.0031 0.1877 13886TIP3 H196281 0.698 4.218 12.307 -1.2010 -0.3615 -1.4193 13886TIP3 H296282 0.787 4.210 12.185 -0.9662 1.6155 -1.3953 13887TIP3 OH296283 3.986 2.533 13.500 -0.1749 0.0328 -0.0366 13887TIP3 H196284 4.062 2.521 13.556 0.1693 -2.5948 -0.9440 13887TIP3 H296285 3.915 2.556 13.560 0.1781 -2.6950 1.5535 13888TIP3 OH296286 9.806 1.355 9.116 0.4784 0.1543 0.0004 13888TIP3 H196287 9.858 1.282 9.148 2.0482 1.0826 -0.3249 13888TIP3 H296288 9.781 1.331 9.027 -0.1731 -0.5359 0.3553 13889TIP3 OH296289 3.929 6.228 8.907 -0.3199 0.3449 -0.7517 13889TIP3 H196290 3.851 6.192 8.864 0.2693 -0.5695 -1.0975 13889TIP3 H296291 3.932 6.185 8.992 -0.1774 0.3511 -0.7527 13890TIP3 OH296292 2.400 6.102 9.094 -0.9163 0.6356 -0.0210 13890TIP3 H196293 2.474 6.162 9.088 -0.7506 0.3440 -1.1001 13890TIP3 H296294 2.394 6.062 9.007 -1.5129 -0.3301 0.4463 13891TIP3 OH296295 5.711 7.276 8.517 0.0980 -0.3672 -0.3621 13891TIP3 H196296 5.725 7.370 8.528 -0.5029 -0.2706 -0.3404 13891TIP3 H296297 5.665 7.250 8.597 2.8420 -1.2774 1.0378 13892TIP3 OH296298 4.737 10.218 8.192 -0.1050 0.1408 -0.3263 13892TIP3 H196299 4.776 10.131 8.204 1.9313 0.5556 -2.9673 13892TIP3 H296300 4.768 10.269 8.266 -0.9049 -1.1905 0.9875 13893TIP3 OH296301 11.083 7.762 11.779 -0.5121 -0.9515 -0.0263 13893TIP3 H196302 11.140 7.720 11.714 0.9263 0.2337 0.4121 13893TIP3 H296303 11.140 7.778 11.854 -1.6244 -0.3926 0.7294 13894TIP3 OH296304 0.254 10.955 14.329 -0.2244 -0.3981 -0.6112 13894TIP3 H196305 0.254 11.016 14.402 0.3958 1.0681 -1.7960 13894TIP3 H296306 0.346 10.950 14.302 -0.1359 -2.4273 -0.1000 13895TIP3 OH296307 6.345 11.186 8.695 -0.0605 -0.3676 0.3353 13895TIP3 H196308 6.253 11.175 8.672 0.1378 -1.7595 0.1108 13895TIP3 H296309 6.386 11.219 8.615 -0.3168 -0.0009 0.3549 13896TIP3 OH296310 10.677 8.094 11.006 -0.0426 -0.1101 0.0632 13896TIP3 H196311 10.645 8.171 11.053 -0.6468 0.4228 -1.1892 13896TIP3 H296312 10.658 8.020 11.065 -3.6023 0.1610 -0.5580 13897TIP3 OH296313 1.345 1.644 7.497 -0.1983 0.1049 -0.0608 13897TIP3 H196314 1.392 1.725 7.517 -1.8572 1.4485 -1.3135 13897TIP3 H296315 1.253 1.667 7.503 -0.7321 -1.8793 0.1480 13898TIP3 OH296316 8.222 9.941 12.658 0.0440 0.1236 -0.4453 13898TIP3 H196317 8.190 9.851 12.662 -0.8339 0.4763 0.9466 13898TIP3 H296318 8.172 9.980 12.586 -2.4110 0.5047 1.3256 13899TIP3 OH296319 4.636 5.010 10.380 0.3012 -0.0322 -0.4386 13899TIP3 H196320 4.640 4.935 10.321 1.1765 -0.8228 0.6058 13899TIP3 H296321 4.676 4.980 10.461 -0.1607 1.2833 0.3133 13900TIP3 OH296322 7.997 9.019 14.866 0.1006 0.7840 -1.1754 13900TIP3 H196323 8.024 9.071 14.942 -1.0673 -0.3321 0.0523 13900TIP3 H296324 7.959 9.083 14.806 -0.3794 1.5026 -0.1396 13901TIP3 OH296325 4.176 6.761 8.402 -0.0951 0.3270 -0.2587 13901TIP3 H196326 4.206 6.835 8.455 4.1279 -2.3232 1.6186 13901TIP3 H296327 4.094 6.734 8.443 -0.3584 2.3200 0.6556 13902TIP3 OH296328 10.392 3.003 12.722 0.0169 -0.2928 0.5522 13902TIP3 H196329 10.473 3.040 12.687 1.0902 -1.4065 1.7510 13902TIP3 H296330 10.333 3.078 12.730 1.0499 0.6077 0.0272 13903TIP3 OH296331 2.697 5.830 14.468 0.3009 -0.0760 0.3887 13903TIP3 H196332 2.746 5.813 14.548 1.4817 -0.5491 -0.4049 13903TIP3 H296333 2.759 5.812 14.397 -0.1427 2.0799 -0.6219 13904TIP3 OH296334 8.866 6.934 10.491 0.1922 -0.3218 0.1952 13904TIP3 H196335 8.798 6.984 10.536 1.5158 1.9940 -0.2289 13904TIP3 H296336 8.871 6.851 10.539 -1.7699 0.0972 1.2268 13905TIP3 OH296337 4.422 0.777 12.707 -0.3790 -0.3116 -0.1149 13905TIP3 H196338 4.457 0.702 12.755 2.6504 1.5136 0.7572 13905TIP3 H296339 4.419 0.747 12.616 1.7721 -1.2422 0.0469 13906TIP3 OH296340 7.614 1.991 9.634 -0.2400 0.4931 0.6796 13906TIP3 H196341 7.667 2.067 9.610 -0.3815 0.4791 0.3236 13906TIP3 H296342 7.648 1.920 9.579 -1.1308 0.6602 -0.1150 13907TIP3 OH296343 8.009 0.283 10.595 0.6165 -0.6108 0.0709 13907TIP3 H196344 7.987 0.368 10.556 0.5248 -0.5303 0.2903 13907TIP3 H296345 8.002 0.299 10.690 2.0969 -0.4643 0.1674 13908TIP3 OH296346 2.605 6.205 12.944 -0.7352 0.1865 -0.0127 13908TIP3 H196347 2.526 6.164 12.910 1.1178 -2.0834 -1.9367 13908TIP3 H296348 2.655 6.134 12.984 0.0912 1.6685 1.7719 13909TIP3 OH296349 8.754 1.960 8.912 0.2669 -0.0828 0.6640 13909TIP3 H196350 8.813 2.002 8.974 -0.0375 -1.2349 1.7862 13909TIP3 H296351 8.737 2.026 8.845 1.7880 0.6927 1.0160 13910TIP3 OH296352 11.362 5.203 14.766 -0.2746 -0.7700 0.1164 13910TIP3 H196353 11.349 5.182 14.859 -4.2576 -0.8518 -0.3045 13910TIP3 H296354 11.410 5.286 14.767 -2.1264 0.3999 2.3652 13911TIP3 OH296355 2.396 4.572 12.864 0.3816 -0.3098 -0.0308 13911TIP3 H196356 2.441 4.499 12.908 2.2521 0.1269 -1.0863 13911TIP3 H296357 2.449 4.649 12.886 -2.4472 1.1557 2.4210 13912TIP3 OH296358 10.685 7.497 8.491 -0.3954 0.4023 0.2122 13912TIP3 H196359 10.632 7.418 8.493 -2.2580 1.4406 -2.5464 13912TIP3 H296360 10.640 7.558 8.549 -0.4104 0.2806 0.3282 13913TIP3 OH296361 2.391 7.970 11.934 -0.1302 -0.3823 -0.2547 13913TIP3 H196362 2.343 7.917 11.871 -0.8303 -0.0520 -0.0116 13913TIP3 H296363 2.419 8.047 11.885 0.1646 -0.5778 -0.3973 13914TIP3 OH296364 9.645 0.781 10.520 0.0094 -0.0944 -0.4982 13914TIP3 H196365 9.560 0.742 10.538 0.7789 -0.9948 1.5790 13914TIP3 H296366 9.687 0.788 10.606 1.4985 1.6342 -1.2789 13915TIP3 OH296367 11.035 2.982 13.718 0.0329 0.0587 0.1919 13915TIP3 H196368 10.993 2.999 13.634 0.9723 -0.6020 -0.4431 13915TIP3 H296369 11.084 2.901 13.703 0.0633 -0.1593 1.4376 13916TIP3 OH296370 3.442 1.026 11.927 0.5492 -0.1544 0.0086 13916TIP3 H196371 3.491 0.952 11.963 3.0135 0.9378 -0.8405 13916TIP3 H296372 3.510 1.091 11.907 -1.3862 1.7877 -0.5523 13917TIP3 OH296373 8.093 0.830 13.625 -0.4063 0.0841 0.1627 13917TIP3 H196374 8.026 0.800 13.564 -1.3047 0.9886 0.6664 13917TIP3 H296375 8.044 0.857 13.703 0.5856 0.3554 0.7122 13918TIP3 OH296376 3.952 10.684 9.294 0.2586 0.5226 0.1300 13918TIP3 H196377 3.934 10.598 9.255 1.0824 0.3727 0.0522 13918TIP3 H296378 3.926 10.747 9.227 0.1119 0.3117 -0.0111 13919TIP3 OH296379 2.033 7.089 7.586 0.2604 0.1937 -0.7384 13919TIP3 H196380 2.045 7.043 7.669 -1.0677 2.2534 0.7017 13919TIP3 H296381 1.956 7.048 7.547 1.4902 -1.4851 -1.5549 13920TIP3 OH296382 4.702 6.988 10.747 0.5247 0.0250 -0.0166 13920TIP3 H196383 4.697 6.910 10.802 -1.4980 -0.4727 -0.7989 13920TIP3 H296384 4.781 7.033 10.776 0.8296 -1.4434 1.6125 13921TIP3 OH296385 10.286 3.760 9.147 0.5178 0.1188 -0.0986 13921TIP3 H196386 10.275 3.825 9.216 -0.0213 0.9309 -0.9208 13921TIP3 H296387 10.250 3.679 9.183 -1.6122 1.0028 -0.1342 13922TIP3 OH296388 6.432 5.431 15.047 0.0903 0.3164 -0.0842 13922TIP3 H196389 6.363 5.365 15.061 -1.0535 1.2615 -1.0227 13922TIP3 H296390 6.426 5.452 14.954 1.6619 0.4489 -0.1743 13923TIP3 OH296391 8.857 9.248 8.993 -0.8218 0.1227 0.0045 13923TIP3 H196392 8.893 9.332 9.022 -1.8111 0.4585 0.3034 13923TIP3 H296393 8.924 9.213 8.933 -0.3855 1.1060 -0.1086 13924TIP3 OH296394 4.708 8.042 12.812 -0.0818 -0.6552 -0.0710 13924TIP3 H196395 4.762 8.062 12.888 -2.9520 0.6589 1.8046 13924TIP3 H296396 4.728 8.112 12.749 -1.5338 1.5233 1.7424 13925TIP3 OH296397 10.173 4.984 9.914 0.1277 0.4616 -0.4461 13925TIP3 H196398 10.184 4.890 9.907 1.6255 0.6447 -0.8865 13925TIP3 H296399 10.085 5.001 9.877 -0.2074 -0.7508 -0.2291 13926TIP3 OH296400 4.966 1.768 12.965 0.2123 -0.1137 -0.2062 13926TIP3 H196401 4.950 1.836 12.900 0.8945 0.3504 0.0960 13926TIP3 H296402 4.906 1.788 13.036 0.2245 0.0188 -0.2331 13927TIP3 OH296403 3.639 3.116 12.428 0.0722 -0.6675 0.5929 13927TIP3 H196404 3.611 3.057 12.498 -0.2863 1.2431 2.1092 13927TIP3 H296405 3.734 3.118 12.435 0.0414 -0.5409 0.9490 13928TIP3 OH296406 5.801 9.216 10.344 0.5628 0.3835 0.1476 13928TIP3 H196407 5.811 9.228 10.249 -0.4610 -1.3984 -0.2235 13928TIP3 H296408 5.795 9.122 10.356 -1.9258 0.6450 1.6698 13929TIP3 OH296409 6.971 11.044 12.758 -0.6075 -0.1134 0.5684 13929TIP3 H196410 7.019 11.099 12.819 -1.0709 -0.3402 1.1469 13929TIP3 H296411 6.883 11.081 12.756 -1.1169 -1.1846 1.4680 13930TIP3 OH296412 0.149 3.778 7.927 0.0921 -0.7863 0.0253 13930TIP3 H196413 0.154 3.714 7.998 1.0742 -2.2677 -1.3212 13930TIP3 H296414 0.225 3.835 7.942 0.1640 -0.9514 0.2974 13931TIP3 OH296415 6.716 6.084 10.974 -0.7981 -0.3488 -0.2873 13931TIP3 H196416 6.693 6.003 10.930 0.6955 -0.8480 -0.2150 13931TIP3 H296417 6.747 6.142 10.905 -0.8366 -0.2258 -0.2030 13932TIP3 OH296418 10.088 6.200 12.910 0.3421 0.2034 -0.1284 13932TIP3 H196419 10.046 6.130 12.859 -1.2817 -0.2017 1.6538 13932TIP3 H296420 10.038 6.278 12.888 0.7879 0.3925 -0.4887 13933TIP3 OH296421 0.767 11.264 14.088 0.0341 -0.1410 0.3980 13933TIP3 H196422 0.711 11.307 14.152 0.4664 0.6641 0.2451 13933TIP3 H296423 0.854 11.301 14.103 0.0559 0.4042 -0.9397 13934TIP3 OH296424 7.575 7.140 10.293 0.4563 -0.5871 -0.3394 13934TIP3 H196425 7.501 7.080 10.285 0.5347 -0.7464 0.1509 13934TIP3 H296426 7.621 7.132 10.209 -0.9345 0.6541 -1.2719 13935TIP3 OH296427 9.753 2.245 14.350 0.1690 0.5844 -0.0918 13935TIP3 H196428 9.840 2.211 14.373 0.3916 0.9934 -0.3148 13935TIP3 H296429 9.714 2.268 14.434 0.1386 0.0707 0.0369 13936TIP3 OH296430 6.116 3.920 12.046 -0.2905 -0.2971 -0.0345 13936TIP3 H196431 6.148 4.007 12.071 -1.2477 0.1920 -0.4925 13936TIP3 H296432 6.034 3.936 12.000 -0.4730 -1.4468 -0.1426 13937TIP3 OH296433 7.426 7.539 10.144 -0.0109 -0.2057 0.3523 13937TIP3 H196434 7.448 7.622 10.103 -0.1038 1.2208 2.9839 13937TIP3 H296435 7.333 7.526 10.124 0.1183 0.0962 -0.4506 13938TIP3 OH296436 7.775 8.567 9.459 -0.3582 0.0969 -0.2027 13938TIP3 H196437 7.724 8.638 9.419 -0.2505 -0.1225 -0.7451 13938TIP3 H296438 7.843 8.612 9.509 0.0604 0.3815 -1.0021 13939TIP3 OH296439 6.757 2.505 10.883 0.0458 0.2983 -0.8215 13939TIP3 H196440 6.776 2.582 10.830 -0.6181 0.3334 -1.0096 13939TIP3 H296441 6.681 2.529 10.935 0.9650 0.4410 0.5183 13940TIP3 OH296442 2.239 3.896 10.866 0.1417 0.1560 -0.9575 13940TIP3 H196443 2.193 3.962 10.815 -0.0453 -0.5513 -1.7391 13940TIP3 H296444 2.208 3.813 10.830 0.1750 -0.3593 0.1749 13941TIP3 OH296445 8.676 7.666 10.279 0.2798 -0.1310 -0.5830 13941TIP3 H196446 8.657 7.575 10.301 -1.5179 0.7430 2.0766 13941TIP3 H296447 8.607 7.692 10.219 0.0028 -0.1749 -0.2853 13942TIP3 OH296448 9.857 8.395 13.008 0.4216 -0.3528 -0.0678 13942TIP3 H196449 9.908 8.474 13.028 0.4945 -0.8021 1.7122 13942TIP3 H296450 9.922 8.326 12.996 0.3315 -0.2988 -0.9100 13943TIP3 OH296451 0.456 4.897 9.686 -0.5411 -0.0243 -0.2803 13943TIP3 H196452 0.491 4.884 9.774 -0.8873 -2.7418 -0.4624 13943TIP3 H296453 0.528 4.938 9.637 1.0444 -1.9330 0.3357 13944TIP3 OH296454 6.312 9.927 13.065 0.2132 0.0703 0.0523 13944TIP3 H196455 6.260 10.006 13.050 -1.5565 -0.9796 0.3876 13944TIP3 H296456 6.266 9.858 13.017 2.3349 -0.5936 -1.1742 13945TIP3 OH296457 10.100 5.703 8.113 0.6522 -0.7260 0.3053 13945TIP3 H196458 10.108 5.725 8.205 0.6277 2.0396 -0.2930 13945TIP3 H296459 10.190 5.699 8.081 0.7134 -2.6638 0.5939 13946TIP3 OH296460 8.980 2.318 12.381 0.0730 0.4867 0.3165 13946TIP3 H196461 8.928 2.258 12.435 -1.8032 0.3832 -1.4501 13946TIP3 H296462 8.927 2.397 12.375 1.2139 1.2673 0.3302 13947TIP3 OH296463 1.290 7.471 12.191 0.3070 -0.6900 -0.2306 13947TIP3 H196464 1.330 7.478 12.277 0.8915 0.3963 -0.5666 13947TIP3 H296465 1.350 7.518 12.133 -0.6974 -0.3275 -1.0074 13948TIP3 OH296466 6.214 1.542 10.286 0.0699 -0.1538 -0.5493 13948TIP3 H196467 6.131 1.590 10.285 1.3001 2.1209 -1.2415 13948TIP3 H296468 6.224 1.514 10.377 -0.6093 1.1376 -0.0376 13949TIP3 OH296469 1.795 9.495 10.678 -0.1059 -0.2114 0.0033 13949TIP3 H196470 1.708 9.475 10.645 -0.7348 0.9002 0.9237 13949TIP3 H296471 1.794 9.465 10.769 -0.1663 1.3906 0.5757 13950TIP3 OH296472 2.774 7.030 7.883 -0.2802 -0.3400 0.2788 13950TIP3 H196473 2.841 6.979 7.838 -0.8090 -0.0739 -0.8815 13950TIP3 H296474 2.718 6.965 7.925 -0.7389 -0.7267 -0.8850 13951TIP3 OH296475 10.173 6.963 8.643 0.0698 0.0580 0.6875 13951TIP3 H196476 10.079 6.951 8.661 -0.0611 -0.4583 -0.2990 13951TIP3 H296477 10.216 6.925 8.720 -0.5106 -0.9370 0.5411 13952TIP3 OH296478 0.056 6.221 12.602 -0.4215 0.0268 0.4620 13952TIP3 H196479 0.096 6.307 12.614 1.9262 -1.1806 1.8474 13952TIP3 H296480 0.060 6.180 12.688 -1.4501 -1.5094 -0.1776 13953TIP3 OH296481 1.004 7.984 12.272 0.0089 -0.0335 -0.2321 13953TIP3 H196482 1.044 8.002 12.187 -0.6437 -1.1306 -0.7829 13953TIP3 H296483 0.950 8.061 12.290 1.4999 1.0064 0.0469 13954TIP3 OH296484 4.444 0.240 10.614 0.1820 -0.2739 0.4085 13954TIP3 H196485 4.373 0.177 10.618 -0.3547 0.1522 -1.3640 13954TIP3 H296486 4.475 0.235 10.524 2.8219 -0.8776 1.2670 13955TIP3 OH296487 7.676 5.476 7.797 -0.3203 -0.0891 0.4209 13955TIP3 H196488 7.735 5.416 7.752 -0.1156 -1.1919 2.0599 13955TIP3 H296489 7.626 5.421 7.857 -1.3633 1.1543 0.7514 13956TIP3 OH296490 8.761 10.412 9.016 -0.1542 -0.0038 0.1518 13956TIP3 H196491 8.842 10.454 8.987 -0.0192 -0.9671 -0.9757 13956TIP3 H296492 8.738 10.457 9.097 0.2346 1.8810 -0.7250 13957TIP3 OH296493 8.841 4.961 9.152 -0.3184 0.1095 0.3403 13957TIP3 H196494 8.917 5.018 9.163 1.5339 -1.5886 -2.3392 13957TIP3 H296495 8.836 4.911 9.233 0.4901 1.2762 1.1364 13958TIP3 OH296496 9.765 7.016 11.095 0.5634 0.1939 0.1070 13958TIP3 H196497 9.780 6.934 11.048 0.2472 -0.7170 1.5004 13958TIP3 H296498 9.847 7.065 11.086 1.1601 -0.7690 0.1634 13959TIP3 OH296499 0.493 10.620 10.424 -0.7323 -0.0885 -0.7115 13959TIP3 H196500 0.530 10.532 10.416 1.1050 0.5065 0.4593 13959TIP3 H296501 0.399 10.607 10.417 -0.4604 -2.0055 -1.6093 13960TIP3 OH296502 3.092 8.609 8.353 -0.1289 -0.5870 -0.2243 13960TIP3 H196503 3.113 8.703 8.358 -0.3173 -0.4093 -2.0504 13960TIP3 H296504 3.174 8.565 8.374 1.1496 0.0703 -3.2067 13961TIP3 OH296505 9.785 8.034 10.672 -0.4069 0.4421 -0.2372 13961TIP3 H196506 9.712 8.039 10.609 0.9435 1.7069 -1.7988 13961TIP3 H296507 9.753 8.082 10.749 -0.3698 3.3544 -1.8997 13962TIP3 OH296508 9.219 11.072 10.214 0.5855 0.1869 0.9816 13962TIP3 H196509 9.305 11.057 10.255 1.1485 2.1721 0.6426 13962TIP3 H296510 9.228 11.157 10.171 -1.2017 -0.1119 -0.0717 13963TIP3 OH296511 8.305 0.060 8.351 0.2594 -0.1181 -0.2385 13963TIP3 H196512 8.321 0.003 8.426 1.3949 0.4047 -0.0666 13963TIP3 H296513 8.368 0.131 8.360 1.0420 -0.4883 -2.1521 13964TIP3 OH296514 5.588 2.458 14.636 -0.2120 0.2520 0.1225 13964TIP3 H196515 5.656 2.416 14.687 -0.0169 -0.2016 -0.4960 13964TIP3 H296516 5.601 2.426 14.547 -1.4203 -0.0876 0.0402 13965TIP3 OH296517 2.390 9.091 7.512 -0.3602 0.6628 -0.0526 13965TIP3 H196518 2.472 9.065 7.554 -1.0585 -1.8824 -0.0673 13965TIP3 H296519 2.351 9.008 7.484 -1.9131 1.9785 -1.9922 13966TIP3 OH296520 2.249 0.326 9.551 0.0006 0.5318 -0.3108 13966TIP3 H196521 2.309 0.253 9.539 -2.0117 -1.2794 -0.0245 13966TIP3 H296522 2.200 0.331 9.469 -0.0856 1.3639 -0.2125 13967TIP3 OH296523 3.544 3.263 15.044 -0.1738 0.3616 -0.6323 13967TIP3 H196524 3.510 3.344 15.083 0.9337 -1.0294 3.8602 13967TIP3 H296525 3.479 3.197 15.067 0.8582 -0.6770 -0.6395 13968TIP3 OH296526 3.272 4.590 12.814 -0.3221 -0.1509 -0.3034 13968TIP3 H196527 3.259 4.656 12.882 1.1337 -1.1658 1.0523 13968TIP3 H296528 3.218 4.619 12.741 -1.0936 1.5744 0.8886 13969TIP3 OH296529 2.508 1.489 8.244 0.0395 0.4916 -0.0133 13969TIP3 H196530 2.598 1.517 8.265 -0.0754 0.2001 0.9237 13969TIP3 H296531 2.467 1.566 8.206 0.1343 1.2184 1.2952 13970TIP3 OH296532 4.665 10.556 6.878 -0.0850 0.0537 0.3285 13970TIP3 H196533 4.601 10.626 6.892 -1.4688 -0.8957 -0.9204 13970TIP3 H296534 4.619 10.476 6.903 0.4303 -0.7128 -1.0671 13971TIP3 OH296535 5.960 9.708 10.950 -0.0766 0.6197 -0.0145 13971TIP3 H196536 5.994 9.675 10.867 1.3308 0.3508 0.6293 13971TIP3 H296537 5.987 9.643 11.015 -2.3882 0.0906 0.4965 13972TIP3 OH296538 0.525 0.801 11.767 -0.5438 -0.3882 0.5833 13972TIP3 H196539 0.538 0.892 11.738 1.7600 -1.0533 -0.7014 13972TIP3 H296540 0.522 0.807 11.863 -0.4161 1.0346 0.5287 13973TIP3 OH296541 4.015 0.463 13.654 -0.5504 0.1123 -0.2872 13973TIP3 H196542 4.037 0.401 13.584 -0.7260 0.5782 -0.7693 13973TIP3 H296543 4.071 0.539 13.637 -2.0167 1.0617 -1.1631 13974TIP3 OH296544 6.351 7.150 9.049 0.1251 0.5087 0.2331 13974TIP3 H196545 6.328 7.065 9.087 0.3637 -0.4829 -1.7024 13974TIP3 H296546 6.331 7.213 9.118 -2.1102 -0.9014 0.9926 13975TIP3 OH296547 9.777 5.782 13.790 -0.4099 0.7648 0.3932 13975TIP3 H196548 9.817 5.702 13.824 -0.7523 0.8088 0.9084 13975TIP3 H296549 9.851 5.837 13.764 -0.1707 0.3154 0.1139 13976TIP3 OH296550 4.950 6.846 9.487 -0.5342 0.1285 0.6467 13976TIP3 H196551 4.987 6.865 9.573 1.3898 -0.0953 -0.0937 13976TIP3 H296552 4.912 6.929 9.459 -0.4186 0.4283 1.3413 13977TIP3 OH296553 6.096 8.212 11.195 0.0521 0.7848 -0.0375 13977TIP3 H196554 6.148 8.254 11.127 0.7017 -0.2807 -0.2083 13977TIP3 H296555 6.154 8.146 11.234 -1.0095 -0.1335 0.0534 13978TIP3 OH296556 7.198 9.083 13.702 -0.7016 0.5652 0.3202 13978TIP3 H196557 7.164 9.164 13.664 0.0738 -0.0246 -1.7720 13978TIP3 H296558 7.281 9.069 13.657 -1.2845 -1.8971 -0.1203 13979TIP3 OH296559 10.494 5.281 15.031 0.4028 0.1866 -0.0191 13979TIP3 H196560 10.448 5.229 15.096 0.4181 -0.9308 -0.8751 13979TIP3 H296561 10.433 5.351 15.008 -0.3160 -0.4612 -0.1180 13980TIP3 OH296562 3.579 6.883 9.192 -0.1696 0.5346 -0.1089 13980TIP3 H196563 3.510 6.833 9.236 -1.1616 1.4079 -0.6166 13980TIP3 H296564 3.633 6.817 9.149 -0.1038 -0.2272 1.1093 13981TIP3 OH296565 0.057 5.157 11.084 -1.1122 -0.2903 0.6345 13981TIP3 H196566 -0.034 5.134 11.065 -0.6502 -2.1546 0.4211 13981TIP3 H296567 0.107 5.108 11.019 0.0636 0.4072 0.9981 13982TIP3 OH296568 7.007 3.442 8.857 -0.1524 0.3243 0.1355 13982TIP3 H196569 7.020 3.417 8.766 2.0348 -2.0123 0.9720 13982TIP3 H296570 7.080 3.501 8.876 -0.2623 0.3290 0.5446 13983TIP3 OH296571 9.374 4.214 7.808 0.0377 0.1464 1.1373 13983TIP3 H196572 9.416 4.177 7.885 2.9542 0.8356 0.0057 13983TIP3 H296573 9.367 4.140 7.747 -1.0960 -0.1084 1.5398 13984TIP3 OH296574 3.013 0.647 10.232 -0.1295 0.2190 0.5224 13984TIP3 H196575 3.036 0.672 10.142 2.4520 1.3120 1.3684 13984TIP3 H296576 2.921 0.672 10.241 -0.0613 1.4138 -1.3965 13985TIP3 OH296577 9.883 11.153 9.839 -0.5059 0.4522 -0.4234 13985TIP3 H196578 9.796 11.137 9.801 0.3961 1.6370 -3.2654 13985TIP3 H296579 9.891 11.248 9.841 -0.2318 0.4517 2.4188 13986TIP3 OH296580 0.118 5.686 13.977 0.5184 -0.0028 0.3173 13986TIP3 H196581 0.197 5.639 14.003 0.6492 -0.8616 -1.4912 13986TIP3 H296582 0.085 5.724 14.059 1.4767 -1.6025 1.5200 13987TIP3 OH296583 10.431 0.230 9.875 -0.1560 -0.5391 0.0491 13987TIP3 H196584 10.407 0.307 9.824 1.9210 -0.5565 -1.0482 13987TIP3 H296585 10.452 0.264 9.962 -1.4477 -0.2080 0.2581 13988TIP3 OH296586 3.497 7.673 13.121 0.1873 -0.1781 0.5258 13988TIP3 H196587 3.525 7.590 13.081 -0.3005 -1.0543 1.9376 13988TIP3 H296588 3.555 7.684 13.197 1.3023 1.6130 -0.5128 13989TIP3 OH296589 7.677 1.165 21.518 0.5795 0.4743 0.2384 13989TIP3 H196590 7.613 1.235 21.502 -0.5204 -0.6044 -0.2789 13989TIP3 H296591 7.654 1.098 21.454 1.3171 -0.5572 1.0410 13990TIP3 OH296592 3.763 10.423 14.029 0.2121 0.3393 -0.2335 13990TIP3 H196593 3.819 10.352 14.061 0.7122 -0.2990 -2.3531 13990TIP3 H296594 3.779 10.495 14.089 1.6625 -0.5324 0.4753 13991TIP3 OH296595 4.555 0.863 11.391 0.0561 0.7863 0.1269 13991TIP3 H196596 4.489 0.838 11.326 0.6588 -0.5346 0.0042 13991TIP3 H296597 4.635 0.876 11.341 0.9612 -1.9378 0.7480 13992TIP3 OH296598 2.720 6.978 10.791 0.1894 0.2257 0.0664 13992TIP3 H196599 2.778 6.939 10.726 -0.6742 0.4080 -0.8475 13992TIP3 H296600 2.632 6.950 10.765 -0.2706 1.1759 0.5201 13993TIP3 OH296601 8.115 4.469 11.232 -0.2455 -0.4686 0.3612 13993TIP3 H196602 8.177 4.490 11.162 0.9916 -1.4003 1.1286 13993TIP3 H296603 8.098 4.375 11.221 0.6025 -0.8094 1.7821 13994TIP3 OH296604 8.391 8.342 13.247 0.7194 0.1734 0.5013 13994TIP3 H196605 8.455 8.301 13.305 1.1369 1.4038 0.9413 13994TIP3 H296606 8.312 8.350 13.300 0.9529 0.8514 0.7615 13995TIP3 OH296607 6.398 5.873 0.836 0.2747 -0.3645 0.2878 13995TIP3 H196608 6.445 5.803 0.790 0.2671 -1.2431 1.5781 13995TIP3 H296609 6.317 5.884 0.785 0.9784 -0.1937 -0.8236 13996TIP3 OH296610 5.347 1.040 11.645 0.8006 -0.5561 0.3950 13996TIP3 H196611 5.381 1.056 11.732 0.6642 -0.1880 0.3829 13996TIP3 H296612 5.252 1.038 11.656 0.7295 0.6223 0.0789 13997TIP3 OH296613 6.453 6.037 8.362 0.1705 0.3093 0.0503 13997TIP3 H196614 6.445 5.963 8.422 0.8518 -0.4641 -0.7838 13997TIP3 H296615 6.527 6.087 8.396 0.2095 0.1779 0.1622 13998TIP3 OH296616 5.600 1.452 7.204 0.3641 -0.2164 0.0766 13998TIP3 H196617 5.507 1.452 7.184 0.5945 0.1400 -1.0555 13998TIP3 H296618 5.624 1.544 7.211 0.9951 -0.2307 -1.4970 13999TIP3 OH296619 7.392 0.493 8.841 -0.0608 0.0807 0.2299 13999TIP3 H196620 7.385 0.579 8.800 -1.6702 -0.3692 -0.5032 13999TIP3 H296621 7.306 0.453 8.829 1.1508 -2.3576 -1.0226 14000TIP3 OH296622 7.572 9.713 11.331 0.0713 -0.0602 -0.3321 14000TIP3 H196623 7.635 9.751 11.270 -1.0583 0.4376 -1.2354 14000TIP3 H296624 7.491 9.705 11.280 -1.1757 1.2089 1.3132 14001TIP3 OH296625 11.375 6.610 13.796 -0.4912 -0.0892 0.1022 14001TIP3 H196626 11.297 6.666 13.804 -0.7730 -0.1886 -1.5545 14001TIP3 H296627 11.340 6.525 13.769 0.1189 -0.4404 0.4214 14002TIP3 OH296628 1.683 10.481 8.117 -0.2047 -0.4436 0.2579 14002TIP3 H196629 1.652 10.434 8.039 0.2830 -1.0404 0.4130 14002TIP3 H296630 1.778 10.479 8.110 -0.1190 2.5055 -0.8841 14003TIP3 OH296631 3.229 0.485 10.226 -0.3766 -0.1470 0.4537 14003TIP3 H196632 3.287 0.536 10.169 1.1996 0.4194 2.4323 14003TIP3 H296633 3.146 0.531 10.224 0.6227 1.7754 1.1393 14004TIP3 OH296634 8.592 2.313 11.563 0.0254 -0.3597 0.1996 14004TIP3 H196635 8.570 2.400 11.595 -0.7844 -1.4348 2.8644 14004TIP3 H296636 8.592 2.321 11.467 1.3552 2.8309 0.3598 14005TIP3 OH296637 7.498 10.645 19.508 -0.5179 0.5107 0.3159 14005TIP3 H196638 7.535 10.698 19.438 -1.4712 0.5900 -0.1540 14005TIP3 H296639 7.537 10.678 19.589 1.8517 -0.6368 -0.2759 14006TIP3 OH296640 9.394 3.746 13.186 0.2593 0.7039 0.5936 14006TIP3 H196641 9.335 3.750 13.261 0.3995 0.5293 0.7117 14006TIP3 H296642 9.345 3.790 13.116 0.2985 1.2427 0.8973 14007TIP3 OH296643 3.770 1.917 14.407 0.2165 0.0646 0.5656 14007TIP3 H196644 3.694 1.860 14.400 -0.3313 0.6102 1.7731 14007TIP3 H296645 3.810 1.894 14.491 1.4244 -0.2425 -0.0664 14008TIP3 OH296646 8.004 5.230 12.840 0.6863 0.3327 0.5009 14008TIP3 H196647 8.064 5.204 12.769 -0.2315 -1.3841 0.2964 14008TIP3 H296648 7.971 5.316 12.813 -0.6835 -0.8393 -1.9492 14009TIP3 OH296649 8.582 1.319 7.632 0.2940 0.2401 0.0385 14009TIP3 H196650 8.586 1.243 7.574 0.2773 0.8554 -0.7694 14009TIP3 H296651 8.536 1.286 7.710 0.9625 -0.7852 0.0276 14010TIP3 OH296652 4.025 3.324 10.356 -0.7743 -0.5274 -0.3396 14010TIP3 H196653 4.108 3.279 10.368 -0.3422 0.2459 -0.3918 14010TIP3 H296654 3.970 3.292 10.428 0.3783 0.8127 1.2212 14011TIP3 OH296655 6.232 10.759 10.979 0.1718 0.0112 -0.5509 14011TIP3 H196656 6.197 10.723 10.898 -2.0469 1.4790 -0.3211 14011TIP3 H296657 6.281 10.836 10.952 0.8142 -0.4101 -0.6123 14012TIP3 OH296658 7.886 1.386 12.027 0.3742 0.9190 -0.2039 14012TIP3 H196659 7.898 1.294 12.047 2.0505 0.5224 -2.6107 14012TIP3 H296660 7.801 1.390 11.983 -0.2873 0.7726 1.0154 14013TIP3 OH296661 0.438 1.959 11.443 0.3481 -0.0632 -0.4133 14013TIP3 H196662 0.348 1.988 11.455 0.2410 -0.5446 -0.0224 14013TIP3 H296663 0.478 2.028 11.390 -0.4640 -0.2502 -1.3069 14014TIP3 OH296664 2.821 10.449 11.832 -0.1654 -0.1124 0.0832 14014TIP3 H196665 2.812 10.465 11.926 0.0566 -1.2093 0.3032 14014TIP3 H296666 2.820 10.536 11.793 0.2822 0.3899 1.1478 14015TIP3 OH296667 5.812 9.147 11.865 -0.0040 0.7667 0.0610 14015TIP3 H196668 5.807 9.210 11.792 1.4953 0.9855 0.1110 14015TIP3 H296669 5.887 9.177 11.917 0.0040 -0.3858 0.7381 14016TIP3 OH296670 0.289 1.729 12.787 -0.0192 -0.0104 0.5872 14016TIP3 H196671 0.297 1.649 12.735 -1.5932 0.4834 -0.4867 14016TIP3 H296672 0.208 1.769 12.757 0.6014 1.8758 1.2953 14017TIP3 OH296673 9.911 11.073 12.953 0.3869 -0.3754 0.1741 14017TIP3 H196674 9.937 10.981 12.961 0.4879 -0.3041 0.6725 14017TIP3 H296675 9.977 11.112 12.895 1.0163 -0.3505 0.9020 14018TIP3 OH296676 8.767 10.806 8.330 -0.2164 0.2660 0.1762 14018TIP3 H196677 8.749 10.726 8.380 0.7975 1.8049 3.2944 14018TIP3 H296678 8.685 10.825 8.285 -1.3105 -1.1488 1.4578 14019TIP3 OH296679 0.183 10.103 11.441 0.1780 0.3535 0.1012 14019TIP3 H196680 0.165 10.181 11.389 2.3833 0.6998 -0.2519 14019TIP3 H296681 0.181 10.031 11.377 0.5784 0.4647 -0.0394 14020TIP3 OH296682 9.820 10.780 13.229 0.3850 -0.4528 0.2479 14020TIP3 H196683 9.733 10.757 13.196 0.5328 -1.9708 0.8217 14020TIP3 H296684 9.880 10.726 13.176 0.9243 0.0311 0.3564 14021TIP3 OH296685 3.109 8.289 15.049 -0.3892 0.5921 -0.2308 14021TIP3 H196686 3.052 8.237 15.106 0.3036 -2.5252 -2.1286 14021TIP3 H296687 3.197 8.261 15.072 0.1379 1.9932 -0.4400 14022TIP3 OH296688 6.150 8.231 12.423 0.2661 0.8113 -0.4641 14022TIP3 H196689 6.238 8.194 12.424 -0.7142 -1.6933 -0.8294 14022TIP3 H296690 6.135 8.255 12.332 0.4541 0.9626 -0.4554 14023TIP3 OH296691 10.741 4.390 12.743 -0.3507 0.0728 -0.0500 14023TIP3 H196692 10.707 4.352 12.662 -0.6521 -0.3258 0.2580 14023TIP3 H296693 10.712 4.481 12.740 -1.3644 -0.2304 0.1479 14024TIP3 OH296694 1.010 6.594 9.077 0.0513 0.7717 -0.0106 14024TIP3 H196695 0.925 6.606 9.117 -0.0574 0.0835 -0.0211 14024TIP3 H296696 0.992 6.588 8.983 0.0614 0.2710 0.0138 14025TIP3 OH296697 10.995 1.634 11.983 -0.3042 -0.4865 0.4101 14025TIP3 H196698 11.066 1.578 12.016 -0.5754 -0.1190 1.6749 14025TIP3 H296699 10.928 1.630 12.052 -1.9643 -1.5929 -1.1533 14026TIP3 OH296700 1.071 0.239 12.398 0.3748 -0.0239 -0.2641 14026TIP3 H196701 1.103 0.165 12.449 -1.8758 -1.5257 -0.8578 14026TIP3 H296702 1.059 0.309 12.463 0.8361 -0.7545 0.6388 14027TIP3 OH296703 9.695 10.905 12.335 -0.0533 0.8885 -0.0628 14027TIP3 H196704 9.612 10.858 12.322 0.0801 0.8237 -0.7335 14027TIP3 H296705 9.671 10.998 12.325 -0.0248 0.8625 -0.3883 14028TIP3 OH296706 8.407 2.243 12.821 -0.2128 -0.4851 -0.3172 14028TIP3 H196707 8.315 2.230 12.800 -0.6516 -3.2423 2.5181 14028TIP3 H296708 8.407 2.300 12.898 0.1605 -2.5901 1.3236 14029TIP3 OH296709 8.499 8.611 9.366 0.3129 0.0645 0.5833 14029TIP3 H196710 8.454 8.671 9.307 0.2276 0.5045 1.0850 14029TIP3 H296711 8.526 8.537 9.311 1.0727 0.8996 -0.1984 14030TIP3 OH296712 1.439 2.592 13.876 -0.7291 -0.0838 -0.6666 14030TIP3 H196713 1.522 2.594 13.924 -0.9859 0.2455 -0.2194 14030TIP3 H296714 1.464 2.597 13.784 -0.2955 1.3804 -0.4887 14031TIP3 OH296715 11.002 10.566 12.035 0.6884 0.0960 -0.3113 14031TIP3 H196716 11.024 10.658 12.025 -2.2838 1.0754 1.0017 14031TIP3 H296717 10.932 10.565 12.100 0.2511 -3.0468 -0.6745 14032TIP3 OH296718 10.481 0.847 14.616 -0.3560 0.3369 -0.0573 14032TIP3 H196719 10.399 0.797 14.616 0.2296 -0.6608 -0.4855 14032TIP3 H296720 10.473 0.906 14.691 -0.8003 -0.8731 0.8813 14033TIP3 OH296721 0.041 0.108 11.283 -0.2590 -0.5335 -0.0284 14033TIP3 H196722 0.039 0.197 11.248 -1.2387 -0.6237 -0.2406 14033TIP3 H296723 0.029 0.051 11.207 -1.2445 -0.7770 0.2907 14034TIP3 OH296724 4.941 0.809 11.754 -0.0352 0.2524 -0.5568 14034TIP3 H196725 4.880 0.779 11.686 -0.4279 1.1986 -0.6355 14034TIP3 H296726 4.914 0.760 11.833 -0.5190 0.2294 -0.7309 14035TIP3 OH296727 7.605 11.312 13.598 0.1764 0.4974 -0.3042 14035TIP3 H196728 7.650 11.389 13.633 -0.0866 1.5007 -2.0339 14035TIP3 H296729 7.675 11.250 13.579 0.2820 -0.4117 2.5539 14036TIP3 OH296730 3.942 3.117 12.655 -0.1623 0.1632 -0.1039 14036TIP3 H196731 3.884 3.062 12.708 1.1185 1.6920 3.1710 14036TIP3 H296732 4.030 3.086 12.675 0.3925 -0.2553 -2.7785 14037TIP3 OH296733 4.095 5.196 8.648 -0.2172 -0.1352 -0.2074 14037TIP3 H196734 4.124 5.235 8.730 -1.7906 2.4019 -0.7354 14037TIP3 H296735 4.173 5.195 8.593 0.6339 -0.9985 0.9830 14038TIP3 OH296736 2.813 1.045 12.459 0.0879 0.3124 0.0176 14038TIP3 H196737 2.844 1.088 12.379 0.4660 -1.6461 -0.9672 14038TIP3 H296738 2.718 1.056 12.457 0.1173 0.5232 -0.5554 14039TIP3 OH296739 9.584 10.240 10.837 -0.2419 -0.6754 0.0655 14039TIP3 H196740 9.537 10.323 10.831 -1.5120 -1.4152 -0.5820 14039TIP3 H296741 9.526 10.183 10.887 0.0364 -1.5509 -0.5826 14040TIP3 OH296742 0.155 1.639 9.623 0.0382 0.5858 0.0512 14040TIP3 H196743 0.076 1.608 9.665 0.1729 -1.7144 -1.2245 14040TIP3 H296744 0.203 1.686 9.691 -0.7341 -1.1240 1.8362 14041TIP3 OH296745 10.345 7.347 11.597 0.4610 0.5419 0.2921 14041TIP3 H196746 10.435 7.346 11.631 0.1579 -0.8314 1.1212 14041TIP3 H296747 10.352 7.393 11.514 2.3218 -1.2085 -0.6159 14042TIP3 OH296748 4.409 10.636 14.280 0.3884 -0.3127 0.1221 14042TIP3 H196749 4.412 10.673 14.192 0.0859 -1.3341 -0.3437 14042TIP3 H296750 4.465 10.693 14.332 1.7986 -0.5412 -1.0605 14043TIP3 OH296751 8.727 7.232 11.046 0.1902 -0.2956 -0.0168 14043TIP3 H196752 8.655 7.169 11.045 1.4385 -1.8117 -0.5433 14043TIP3 H296753 8.706 7.294 10.976 -2.0788 1.1708 1.8405 14044TIP3 OH296754 7.126 6.038 11.282 -0.3109 0.2320 -0.1423 14044TIP3 H196755 7.106 6.121 11.324 -1.4051 -1.0086 1.9945 14044TIP3 H296756 7.051 6.022 11.224 0.4888 1.2588 -1.5018 14045TIP3 OH296757 1.999 8.622 11.728 0.1083 -1.0263 -0.0243 14045TIP3 H196758 2.079 8.570 11.731 1.2762 0.5663 -1.2446 14045TIP3 H296759 2.030 8.713 11.724 -1.8143 -0.1439 2.2731 14046TIP3 OH296760 6.738 1.975 10.598 -0.0933 0.0196 -0.4705 14046TIP3 H196761 6.690 2.036 10.542 1.8566 2.3484 0.2180 14046TIP3 H296762 6.672 1.941 10.658 -1.1132 2.5089 -0.0341 14047TIP3 OH296763 4.770 2.982 11.066 -0.5489 -0.2483 0.0409 14047TIP3 H196764 4.698 3.042 11.046 -2.3011 -1.9880 0.7706 14047TIP3 H296765 4.809 3.018 11.146 -3.0833 -1.1710 1.8594 14048TIP3 OH296766 4.188 4.470 12.789 1.0479 0.6431 -0.3141 14048TIP3 H196767 4.111 4.417 12.769 0.3328 1.0812 1.0812 14048TIP3 H296768 4.152 4.555 12.814 1.7999 0.3089 2.2224 14049TIP3 OH296769 1.485 8.553 8.613 -0.1905 0.0205 0.3131 14049TIP3 H196770 1.431 8.585 8.541 0.9257 -0.0930 -0.5997 14049TIP3 H296771 1.500 8.630 8.668 0.6080 0.5867 -0.6662 14050TIP3 OH296772 9.258 4.879 12.881 -0.1621 -0.2772 0.3941 14050TIP3 H196773 9.230 4.827 12.956 -0.8902 0.1823 0.4500 14050TIP3 H296774 9.212 4.842 12.806 0.1643 -0.4062 0.2560 14051TIP3 OH296775 9.333 0.518 6.983 -0.4154 0.3391 0.2769 14051TIP3 H196776 9.384 0.449 6.940 0.1863 0.1792 1.2251 14051TIP3 H296777 9.262 0.471 7.028 -0.4477 0.4114 0.3027 14052TIP3 OH296778 4.827 0.426 10.915 -0.2520 -0.5460 0.4819 14052TIP3 H196779 4.909 0.388 10.884 0.9204 0.0552 2.6271 14052TIP3 H296780 4.843 0.446 11.007 -1.6530 2.6644 0.1739 14053TIP3 OH296781 4.506 8.882 12.720 -0.2978 0.2612 0.3385 14053TIP3 H196782 4.520 8.933 12.641 -1.9100 0.1931 -0.0192 14053TIP3 H296783 4.496 8.947 12.790 -1.3031 0.4279 0.0574 14054TIP3 OH296784 2.080 11.084 10.874 0.6635 0.1429 -0.2252 14054TIP3 H196785 2.090 11.146 10.946 -1.9343 0.6903 -0.2343 14054TIP3 H296786 2.166 11.043 10.865 1.5432 1.3625 1.9653 14055TIP3 OH296787 2.076 5.997 7.529 0.0835 -0.3296 -0.0145 14055TIP3 H196788 2.039 5.910 7.513 -0.5911 0.2877 -2.1548 14055TIP3 H296789 2.171 5.983 7.527 0.0004 -1.2306 1.2153 14056TIP3 OH296790 4.464 9.308 14.563 0.3039 0.5970 -0.5832 14056TIP3 H196791 4.386 9.363 14.569 0.1116 0.1887 1.2703 14056TIP3 H296792 4.520 9.336 14.636 0.2664 -1.4871 0.3391 14057TIP3 OH296793 5.360 3.721 13.141 -0.1255 0.1884 0.1812 14057TIP3 H196794 5.347 3.726 13.235 1.0095 0.2948 0.3514 14057TIP3 H296795 5.454 3.739 13.129 -0.5067 1.4673 -1.0721 14058TIP3 OH296796 8.341 7.993 8.992 0.1571 -0.5402 -0.0628 14058TIP3 H196797 8.349 8.074 9.041 -0.1700 -0.0796 -0.7574 14058TIP3 H296798 8.262 8.004 8.940 1.0138 -0.5973 -1.4294 14059TIP3 OH296799 3.808 7.346 9.623 0.1771 0.0041 -0.1689 14059TIP3 H196800 3.714 7.329 9.627 0.3022 -0.7691 -0.4504 14059TIP3 H296801 3.845 7.267 9.584 1.1722 -0.5235 1.7261 14060TIP3 OH296802 10.570 7.852 12.843 -0.0414 -0.0223 0.2376 14060TIP3 H196803 10.562 7.786 12.912 3.5642 0.1307 0.9792 14060TIP3 H296804 10.554 7.935 12.887 -1.2392 -0.1213 0.0359 14061TIP3 OH296805 10.842 3.160 12.501 -0.9228 0.4033 0.1089 14061TIP3 H196806 10.879 3.210 12.574 -0.6656 1.2952 -0.6109 14061TIP3 H296807 10.891 3.190 12.425 -0.8256 -0.9057 -0.3592 14062TIP3 OH296808 4.295 9.389 12.822 0.3958 -0.3616 -0.0764 14062TIP3 H196809 4.377 9.409 12.777 -0.3075 1.0616 -0.7672 14062TIP3 H296810 4.241 9.346 12.756 -0.1102 0.4404 -0.1968 14063TIP3 OH296811 0.727 7.936 11.983 0.3025 0.4385 -0.3078 14063TIP3 H196812 0.819 7.924 11.959 0.6320 1.5057 0.3368 14063TIP3 H296813 0.697 7.848 12.007 1.7989 0.3515 1.5573 14064TIP3 OH296814 5.769 3.334 9.695 -0.2767 -0.8986 0.0494 14064TIP3 H196815 5.833 3.263 9.695 -1.8367 -2.4356 -1.7744 14064TIP3 H296816 5.685 3.290 9.711 -1.4057 0.3120 -2.0450 14065TIP3 OH296817 4.195 3.214 10.638 -0.0245 -0.1105 0.0693 14065TIP3 H196818 4.128 3.260 10.689 1.7063 0.6505 1.7875 14065TIP3 H296819 4.171 3.122 10.645 -2.0717 0.2660 -1.1931 14066TIP3 OH296820 7.321 4.745 10.079 0.1067 0.2307 -0.2973 14066TIP3 H196821 7.286 4.696 10.152 -0.0424 0.6310 -0.0957 14066TIP3 H296822 7.329 4.835 10.111 0.8838 0.2405 -0.4828 14067TIP3 OH296823 10.381 7.164 12.579 -0.2346 -0.1807 -0.5998 14067TIP3 H196824 10.310 7.150 12.641 1.3499 -1.7543 0.9947 14067TIP3 H296825 10.454 7.197 12.632 1.5729 -2.7747 -1.2736 14068TIP3 OH296826 0.955 10.883 15.143 -0.1221 0.4999 -0.3383 14068TIP3 H196827 1.030 10.930 15.105 -0.4436 0.5922 -0.8740 14068TIP3 H296828 0.938 10.812 15.081 -0.6969 0.6917 -0.4037 14069TIP3 OH296829 10.503 9.728 12.430 -0.3049 0.1435 -0.4101 14069TIP3 H196830 10.475 9.720 12.522 -2.0341 -1.7042 -1.0373 14069TIP3 H296831 10.488 9.821 12.409 0.1202 0.6063 1.1468 14070TIP3 OH296832 5.263 3.421 12.394 -0.1520 0.1483 0.3588 14070TIP3 H196833 5.321 3.430 12.469 1.5733 -0.5577 -0.8397 14070TIP3 H296834 5.202 3.495 12.402 0.5952 0.6402 1.8955 14071TIP3 OH296835 4.844 5.909 13.717 0.1554 -0.0084 1.0005 14071TIP3 H196836 4.913 5.846 13.697 0.6480 1.3604 -2.1469 14071TIP3 H296837 4.771 5.883 13.661 -0.0312 1.5280 0.4893 14072TIP3 OH296838 10.374 8.439 12.477 0.1787 0.1941 -0.3586 14072TIP3 H196839 10.291 8.391 12.476 -0.8349 1.8661 -1.5493 14072TIP3 H296840 10.362 8.506 12.545 0.8813 -0.0858 0.0474 14073TIP3 OH296841 2.592 1.523 12.246 0.6959 -0.3090 0.4544 14073TIP3 H196842 2.548 1.439 12.236 0.0981 -0.4236 3.3259 14073TIP3 H296843 2.583 1.565 12.160 -1.5178 -1.9698 -0.2200 14074TIP3 OH296844 6.352 10.095 11.276 0.3749 -0.6310 0.3312 14074TIP3 H196845 6.385 10.017 11.321 0.1548 -1.1919 -0.4531 14074TIP3 H296846 6.260 10.074 11.258 -0.1909 0.5422 1.6870 14075TIP3 OH296847 1.276 10.734 14.308 0.6717 0.6480 0.1406 14075TIP3 H196848 1.294 10.766 14.220 0.0958 1.7666 0.4128 14075TIP3 H296849 1.362 10.728 14.349 0.7955 2.0584 0.1386 14076TIP3 OH296850 11.382 10.256 8.460 -0.2568 0.0195 0.0380 14076TIP3 H196851 11.387 10.187 8.394 2.6255 0.5989 -0.4692 14076TIP3 H296852 11.379 10.337 8.409 -1.5813 0.3778 0.6451 14077TIP3 OH296853 3.365 7.359 8.768 0.0457 0.1745 -0.4836 14077TIP3 H196854 3.452 7.391 8.743 -0.4903 1.0514 -1.3162 14077TIP3 H296855 3.306 7.430 8.743 -0.7828 0.1554 1.3097 14078TIP3 OH296856 4.194 1.256 8.154 -0.2423 0.6226 -0.7183 14078TIP3 H196857 4.100 1.273 8.161 0.0331 3.1297 -1.7744 14078TIP3 H296858 4.234 1.343 8.154 2.0457 -0.3498 -0.8123 14079TIP3 OH296859 7.446 1.630 13.430 0.3147 0.9879 0.0079 14079TIP3 H196860 7.426 1.555 13.487 -1.3743 0.9765 -0.5337 14079TIP3 H296861 7.485 1.591 13.352 -3.8670 0.0804 -1.9281 14080TIP3 OH296862 2.916 2.312 8.256 -0.2004 0.0386 0.2370 14080TIP3 H196863 2.883 2.222 8.259 0.4346 -0.1888 1.7363 14080TIP3 H296864 2.883 2.347 8.174 0.8007 -2.0370 -1.1367 14081TIP3 OH296865 11.489 8.815 7.979 0.4818 0.0983 -0.1267 14081TIP3 H196866 11.474 8.850 7.891 -1.4266 -0.1514 0.0513 14081TIP3 H296867 11.454 8.726 7.975 -1.7694 0.8289 1.4494 14082TIP3 OH296868 4.530 0.524 10.617 0.2664 -0.1874 -0.8820 14082TIP3 H196869 4.466 0.507 10.685 -0.6213 1.0458 -1.3740 14082TIP3 H296870 4.478 0.543 10.539 1.2174 0.5607 -1.3633 14083TIP3 OH296871 11.222 8.042 12.583 -0.1833 -0.0319 -0.3284 14083TIP3 H196872 11.258 7.970 12.530 -0.8993 0.1427 -1.0599 14083TIP3 H296873 11.275 8.118 12.558 -0.3683 0.0015 -0.6203 14084TIP3 OH296874 6.400 5.012 11.597 0.4136 0.2311 -0.2107 14084TIP3 H196875 6.393 4.918 11.613 0.1712 0.5073 1.4491 14084TIP3 H296876 6.457 5.020 11.520 1.2054 -1.2258 0.2059 14085TIP3 OH296877 7.908 1.190 10.761 0.2101 0.0591 0.0041 14085TIP3 H196878 7.950 1.115 10.801 -0.9520 -0.1235 0.9377 14085TIP3 H296879 7.815 1.180 10.783 -0.1844 0.9662 -1.1321 14086TIP3 OH296880 4.044 7.250 11.138 -0.1060 -0.1022 -0.1023 14086TIP3 H196881 4.090 7.175 11.102 -0.3380 -0.0703 -0.4747 14086TIP3 H296882 4.101 7.325 11.120 -0.3902 -0.0329 -0.7517 14087TIP3 OH296883 0.535 0.610 7.543 0.1023 0.1343 -0.0552 14087TIP3 H196884 0.579 0.551 7.481 0.0765 0.3826 -0.3089 14087TIP3 H296885 0.453 0.633 7.501 -0.9933 -1.5342 1.0752 14088TIP3 OH296886 10.035 6.307 11.514 0.1579 -0.2875 0.8635 14088TIP3 H196887 10.047 6.213 11.499 -2.1919 -0.4755 -0.2811 14088TIP3 H296888 10.025 6.314 11.609 0.4741 -1.1757 0.9749 14089TIP3 OH296889 6.490 10.001 12.824 0.2936 0.2721 -0.0316 14089TIP3 H196890 6.573 10.011 12.872 0.4150 -1.7331 0.2477 14089TIP3 H296891 6.423 9.994 12.892 -0.1406 1.7731 -0.2573 14090TIP3 OH296892 6.013 10.512 13.782 -0.9967 0.2148 -0.2159 14090TIP3 H196893 5.927 10.545 13.758 -1.1702 -1.2930 -1.8485 14090TIP3 H296894 6.014 10.421 13.752 0.6306 -0.2721 1.1245 14091TIP3 OH296895 9.053 6.564 8.014 -0.3083 0.4987 -0.1334 14091TIP3 H196896 9.022 6.481 8.049 0.1902 0.7613 1.0008 14091TIP3 H296897 9.105 6.602 8.086 -1.4417 2.2865 -0.1946 14092TIP3 OH296898 8.239 9.096 10.927 -0.1774 0.2074 -0.2560 14092TIP3 H196899 8.162 9.040 10.921 1.3952 -2.1748 0.3789 14092TIP3 H296900 8.254 9.128 10.838 -1.9841 0.8945 -0.3403 14093TIP3 OH296901 0.065 8.811 11.321 0.1495 0.1402 0.2361 14093TIP3 H196902 0.106 8.755 11.388 -0.5370 -1.3238 -0.5088 14093TIP3 H296903 0.126 8.810 11.248 -0.3694 -0.5774 -0.1998 14094TIP3 OH296904 2.987 10.602 12.183 -0.0039 -0.0964 0.3138 14094TIP3 H196905 3.052 10.535 12.163 -1.2061 -1.0508 -0.5248 14094TIP3 H296906 2.909 10.574 12.136 -1.1919 0.7258 1.7313 14095TIP3 OH296907 9.170 4.020 11.825 0.2215 -0.2293 0.4780 14095TIP3 H196908 9.075 4.008 11.825 0.0753 0.8027 0.8052 14095TIP3 H296909 9.183 4.111 11.853 1.2809 -0.1455 -0.2225 14096TIP3 OH296910 11.116 10.061 11.164 -0.5537 -0.3176 0.3356 14096TIP3 H196911 11.136 10.140 11.114 -1.5929 -0.2164 0.0681 14096TIP3 H296912 11.021 10.051 11.158 -0.4679 -1.4539 0.5636 14097TIP3 OH296913 9.332 9.497 7.880 -0.1679 -0.3208 0.4167 14097TIP3 H196914 9.427 9.487 7.874 -0.2691 -0.6399 -1.0059 14097TIP3 H296915 9.311 9.566 7.817 -0.7349 0.9480 1.9021 14098TIP3 OH296916 7.034 1.116 13.155 0.4841 -0.2263 -0.1596 14098TIP3 H196917 6.959 1.082 13.106 -0.7952 -0.3297 1.7542 14098TIP3 H296918 6.996 1.184 13.211 2.4129 2.1115 -1.4981 14099TIP3 OH296919 10.353 1.670 13.036 -0.1984 -0.0734 0.7748 14099TIP3 H196920 10.267 1.661 12.995 -0.3378 -0.1960 1.0912 14099TIP3 H296921 10.363 1.590 13.087 -0.5620 0.6398 1.9904 14100TIP3 OH296922 1.257 9.911 11.458 -0.3630 0.3810 0.0190 14100TIP3 H196923 1.326 9.968 11.492 -0.9988 1.7536 -0.8833 14100TIP3 H296924 1.303 9.843 11.409 0.3935 0.7582 0.1980 14101TIP3 OH296925 0.277 9.041 9.956 0.5557 0.0189 -0.0067 14101TIP3 H196926 0.344 9.072 9.896 1.5021 -1.4301 0.2541 14101TIP3 H296927 0.234 8.970 9.908 -0.0530 0.1900 0.2712 14102TIP3 OH296928 4.944 9.337 9.802 -0.1492 0.0975 -0.1799 14102TIP3 H196929 5.015 9.394 9.772 0.4790 -0.9896 -0.8197 14102TIP3 H296930 4.979 9.294 9.880 -0.6056 0.5210 0.2727 14103TIP3 OH296931 0.631 0.282 14.218 -0.1699 -0.0229 -0.4468 14103TIP3 H196932 0.549 0.263 14.173 -1.1196 0.8321 0.8453 14103TIP3 H296933 0.604 0.310 14.306 1.6249 -2.1808 0.8935 14104TIP3 OH296934 0.352 10.449 9.958 -0.1430 -0.5818 -0.2832 14104TIP3 H196935 0.423 10.434 9.894 0.3537 -0.5206 0.2468 14104TIP3 H296936 0.340 10.365 10.000 -0.3012 -0.5591 -0.2817 14105TIP3 OH296937 5.483 3.304 12.741 -0.5340 -0.2437 -0.3423 14105TIP3 H196938 5.551 3.323 12.676 -0.5373 -1.3864 -0.7089 14105TIP3 H296939 5.476 3.384 12.793 0.6200 0.1256 -0.7229 14106TIP3 OH296940 0.819 0.186 11.263 0.0764 -0.1606 -0.3212 14106TIP3 H196941 0.769 0.256 11.306 -0.5271 -0.5568 -0.3774 14106TIP3 H296942 0.790 0.106 11.307 1.1566 -0.3304 0.1085 14107TIP3 OH296943 0.623 7.163 8.544 0.0159 0.0094 0.2663 14107TIP3 H196944 0.693 7.103 8.517 1.2373 1.1178 0.8170 14107TIP3 H296945 0.619 7.228 8.474 0.7689 0.9137 1.0257 14108TIP3 OH296946 4.032 4.997 13.682 0.1729 0.5741 -0.5650 14108TIP3 H196947 4.041 4.905 13.657 2.0197 -0.0094 1.9268 14108TIP3 H296948 3.969 4.996 13.754 0.5355 1.1887 -0.2301 14109TIP3 OH296949 4.252 6.265 7.512 -0.2257 -1.0505 -0.1846 14109TIP3 H196950 4.264 6.346 7.461 -2.5194 -1.0954 -0.9218 14109TIP3 H296951 4.176 6.284 7.568 1.3471 -1.5162 2.2493 14110TIP3 OH296952 6.088 10.650 14.585 -0.5245 -0.7649 0.0600 14110TIP3 H196953 6.134 10.606 14.514 -1.0267 1.0520 -1.4923 14110TIP3 H296954 6.005 10.603 14.594 -1.1318 -0.1208 -1.6853 14111TIP3 OH296955 4.596 9.630 10.447 -0.2807 -0.1518 -0.0425 14111TIP3 H196956 4.648 9.619 10.527 -1.3459 0.6011 0.7989 14111TIP3 H296957 4.516 9.580 10.464 -0.5281 0.0449 -0.6153 14112TIP3 OH296958 3.279 11.059 13.853 0.0346 0.2215 0.2828 14112TIP3 H196959 3.289 11.154 13.854 -1.6300 0.4172 0.5650 14112TIP3 H296960 3.323 11.031 13.772 0.6223 1.2064 0.2470 14113TIP3 OH296961 3.445 9.090 11.450 -0.1621 0.2676 0.1995 14113TIP3 H196962 3.404 9.154 11.393 -1.5368 1.4443 2.4070 14113TIP3 H296963 3.375 9.030 11.474 0.5596 -0.6419 0.1101 14114TIP3 OH296964 2.619 3.923 10.349 -0.3191 -0.8959 0.1925 14114TIP3 H196965 2.710 3.895 10.364 -0.1473 -1.1559 -1.1674 14114TIP3 H296966 2.602 3.987 10.419 1.5562 0.5852 -0.5884 14115TIP3 OH296967 0.393 4.455 11.100 -0.3530 0.3288 0.0600 14115TIP3 H196968 0.419 4.417 11.016 -0.3732 0.7568 -0.1406 14115TIP3 H296969 0.298 4.460 11.095 -0.6567 -2.3053 1.2394 14116TIP3 OH296970 2.510 10.935 13.209 0.1185 0.3763 0.2867 14116TIP3 H196971 2.527 11.026 13.185 1.3525 0.5987 1.8373 14116TIP3 H296972 2.457 10.942 13.289 -0.6278 -0.2927 -0.1398 14117TIP3 OH296973 6.839 7.136 14.558 0.1792 0.6310 -0.4910 14117TIP3 H196974 6.864 7.046 14.580 -1.5625 0.3914 0.7349 14117TIP3 H296975 6.871 7.188 14.632 -0.0246 0.8037 -0.5233 14118TIP3 OH296976 9.392 6.667 11.787 -0.3545 -0.3971 -0.5017 14118TIP3 H196977 9.468 6.711 11.826 -0.0420 -1.1773 -0.2062 14118TIP3 H296978 9.361 6.727 11.720 0.4363 0.0018 -0.5186 14119TIP3 OH296979 4.933 10.082 9.447 -0.1479 -0.3457 -0.1249 14119TIP3 H196980 4.932 10.150 9.514 1.7701 -0.7648 0.3781 14119TIP3 H296981 4.841 10.057 9.438 -0.8320 1.8586 0.0951 14120TIP3 OH296982 5.279 10.616 14.924 0.5598 0.4836 -0.3329 14120TIP3 H196983 5.357 10.561 14.923 0.5872 0.5184 0.0094 14120TIP3 H296984 5.307 10.699 14.885 1.0270 0.9544 0.9715 14121TIP3 OH296985 5.207 3.474 9.261 0.0618 0.0004 0.1341 14121TIP3 H196986 5.118 3.443 9.282 -0.5218 2.0303 0.8486 14121TIP3 H296987 5.258 3.456 9.340 -0.3608 1.0758 0.6780 14122TIP3 OH296988 3.969 11.058 12.280 0.4479 0.2697 0.4004 14122TIP3 H196989 3.981 11.053 12.375 -1.3044 -1.4375 0.5935 14122TIP3 H296990 3.884 11.103 12.270 0.3211 -0.1239 -0.3302 14123TIP3 OH296991 7.338 11.288 11.681 -0.2938 -0.6071 0.1622 14123TIP3 H196992 7.251 11.322 11.657 0.2144 1.0162 0.4751 14123TIP3 H296993 7.357 11.330 11.764 1.0078 -0.5295 -0.1608 14124TIP3 OH296994 2.017 10.863 8.982 -0.0829 -0.1302 -0.3742 14124TIP3 H196995 1.959 10.926 9.026 1.6296 0.8014 0.6387 14124TIP3 H296996 1.984 10.777 9.012 -1.3281 0.3301 -0.3437 14125TIP3 OH296997 8.610 9.612 13.527 -0.6492 -0.2149 -0.0548 14125TIP3 H196998 8.518 9.599 13.551 -0.2544 -0.4478 1.4582 14125TIP3 H296999 8.659 9.576 13.601 0.6481 0.4839 -0.5439 14126TIP3 OH297000 3.634 8.249 8.779 0.0646 -0.1093 0.2246 14126TIP3 H197001 3.656 8.341 8.792 0.8368 -0.0552 -1.2129 14126TIP3 H297002 3.545 8.249 8.746 1.0835 0.4563 -2.9146 14127TIP3 OH297003 6.507 9.074 11.708 0.0172 0.5762 0.3211 14127TIP3 H197004 6.453 9.006 11.668 -0.8899 1.8313 -0.6822 14127TIP3 H297005 6.539 9.126 11.635 0.5605 1.3161 1.0648 14128TIP3 OH297006 5.733 3.411 7.937 0.0255 0.1709 -0.1972 14128TIP3 H197007 5.794 3.440 7.869 0.6686 0.4955 0.5020 14128TIP3 H297008 5.750 3.317 7.944 -0.0503 0.1325 -0.4813 14129TIP3 OH297009 10.643 7.569 11.335 0.6292 0.1261 -0.3590 14129TIP3 H197010 10.601 7.649 11.366 -2.2846 -1.2481 -0.3555 14129TIP3 H297011 10.647 7.579 11.240 -1.2890 -0.3140 -0.5282 14130TIP3 OH297012 0.483 9.479 14.494 -0.4180 0.1056 0.2509 14130TIP3 H197013 0.524 9.451 14.576 0.3840 -4.0067 -1.2956 14130TIP3 H297014 0.548 9.537 14.453 0.7722 -0.6658 0.9731 14131TIP3 OH297015 1.456 0.294 9.064 -0.5510 -0.9439 0.3412 14131TIP3 H197016 1.376 0.310 9.113 -0.0205 -1.2577 1.3451 14131TIP3 H297017 1.512 0.370 9.082 -1.2656 0.1921 -1.8199 14132TIP3 OH297018 0.621 5.507 14.143 0.1113 0.1198 0.2239 14132TIP3 H197019 0.673 5.443 14.192 -1.1614 0.5016 2.1781 14132TIP3 H297020 0.551 5.455 14.103 -1.0089 0.2508 1.9334 14133TIP3 OH297021 9.513 8.193 10.587 0.0278 0.1988 0.2433 14133TIP3 H197022 9.566 8.268 10.560 0.7233 0.0856 1.2511 14133TIP3 H297023 9.489 8.211 10.677 1.6792 -1.5439 1.1176 14134TIP3 OH297024 4.264 8.282 8.489 0.7566 -0.8365 0.0716 14134TIP3 H197025 4.322 8.358 8.485 -1.1771 0.7144 0.2765 14134TIP3 H297026 4.324 8.207 8.496 2.6911 0.7938 2.6531 14135TIP3 OH297027 0.286 3.361 8.781 0.1888 -0.1744 -0.2742 14135TIP3 H197028 0.303 3.438 8.835 2.2547 -1.6749 1.4057 14135TIP3 H297029 0.222 3.390 8.716 0.1230 2.6351 0.9224 14136TIP3 OH297030 4.319 1.968 13.388 0.4847 -0.1408 0.0930 14136TIP3 H197031 4.350 2.040 13.442 1.2611 0.7639 -1.4900 14136TIP3 H297032 4.317 2.003 13.300 -0.5085 -1.6461 -0.5216 14137TIP3 OH297033 7.347 0.162 11.042 -0.1506 0.0804 -0.2689 14137TIP3 H197034 7.370 0.093 10.980 -0.8625 0.7509 -1.3018 14137TIP3 H297035 7.253 0.174 11.031 0.1064 1.8598 -0.8037 14138TIP3 OH297036 3.094 6.457 12.376 -0.6872 -0.3963 -0.8132 14138TIP3 H197037 3.144 6.437 12.455 -2.7921 2.7836 1.5374 14138TIP3 H297038 3.030 6.386 12.370 -1.0665 -0.2453 0.9000 14139TIP3 OH297039 9.231 3.118 8.212 1.1562 -0.3003 -0.0292 14139TIP3 H197040 9.241 3.106 8.118 -1.7279 -0.7683 -0.3496 14139TIP3 H297041 9.240 3.030 8.249 0.8352 -0.3352 -0.0331 14140TIP3 OH297042 5.643 5.407 14.374 -0.1864 -0.7253 0.4889 14140TIP3 H197043 5.666 5.351 14.299 -0.1865 0.9421 -0.8168 14140TIP3 H297044 5.711 5.388 14.439 0.5451 -1.3072 -0.4152 14141TIP3 OH297045 8.211 1.554 10.292 -0.3740 -0.2047 -0.2489 14141TIP3 H197046 8.230 1.460 10.294 -1.1649 -0.3798 -0.5876 14141TIP3 H297047 8.182 1.575 10.380 -0.9099 -0.4413 -0.3626 14142TIP3 OH297048 11.234 0.193 8.975 -0.1535 0.0336 -0.1324 14142TIP3 H197049 11.224 0.126 9.042 -0.1926 1.1552 1.0302 14142TIP3 H297050 11.144 0.220 8.954 -0.1183 0.0712 -0.2365 14143TIP3 OH297051 0.474 6.412 12.663 -0.2190 0.6909 -0.4392 14143TIP3 H197052 0.547 6.474 12.654 -0.1334 0.7855 0.6870 14143TIP3 H297053 0.504 6.350 12.730 -0.4576 -0.3574 -1.2809 14144TIP3 OH297054 10.118 6.080 8.443 0.2558 -0.3431 -0.5489 14144TIP3 H197055 10.132 6.046 8.531 -0.2332 1.8187 0.4387 14144TIP3 H297056 10.203 6.118 8.419 0.2499 -0.4797 -0.7843 14145TIP3 OH297057 0.376 5.355 7.635 0.2827 0.5454 0.2757 14145TIP3 H197058 0.374 5.283 7.572 -0.3204 0.2750 0.5938 14145TIP3 H297059 0.289 5.354 7.675 1.3285 -0.7546 2.7498 14146TIP3 OH297060 5.314 7.794 14.857 0.3612 0.2597 -0.0101 14146TIP3 H197061 5.394 7.819 14.902 -0.2950 -0.2658 1.4952 14146TIP3 H297062 5.246 7.799 14.923 -0.6787 -0.3500 -0.9874 14147TIP3 OH297063 10.179 9.196 11.993 -0.4015 -0.7733 0.1057 14147TIP3 H197064 10.130 9.278 11.983 0.7598 0.3136 2.4885 14147TIP3 H297065 10.176 9.155 11.907 0.6931 2.7331 -1.7742 14148TIP3 OH297066 10.342 4.028 8.237 -0.1944 0.2938 0.3158 14148TIP3 H197067 10.276 4.037 8.168 -0.5321 2.6525 0.8874 14148TIP3 H297068 10.348 4.114 8.277 2.0594 -0.2823 1.3935 14149TIP3 OH297069 3.670 9.303 11.436 0.4021 0.0699 0.9057 14149TIP3 H197070 3.618 9.375 11.469 -0.2120 0.4051 -0.6855 14149TIP3 H297071 3.621 9.224 11.460 -0.6920 0.3639 -0.2272 14150TIP3 OH297072 9.607 11.355 9.520 -0.1665 -0.0168 0.4094 14150TIP3 H197073 9.584 11.447 9.528 -0.6478 -0.0997 0.0487 14150TIP3 H297074 9.699 11.355 9.495 0.1063 0.3366 1.3960 14151TIP3 OH297075 10.382 7.442 12.738 0.8942 -0.1133 0.0389 14151TIP3 H197076 10.416 7.488 12.661 1.4613 -0.0807 0.3068 14151TIP3 H297077 10.424 7.484 12.812 -1.7551 1.7817 0.6250 14152TIP3 OH297078 9.556 9.236 9.462 0.0714 -0.4638 0.5884 14152TIP3 H197079 9.560 9.165 9.398 -0.4689 0.1496 -0.1384 14152TIP3 H297080 9.470 9.226 9.504 -0.5206 0.4497 -0.3527 14153TIP3 OH297081 9.539 4.993 10.477 0.2596 -0.5917 -0.1559 14153TIP3 H197082 9.571 4.903 10.480 0.3328 -0.5504 1.8934 14153TIP3 H297083 9.619 5.047 10.476 0.2314 -0.5444 0.0635 14154TIP3 OH297084 4.501 8.460 10.053 -0.2711 -0.0549 0.4335 14154TIP3 H197085 4.428 8.400 10.068 1.2554 -1.4651 2.9339 14154TIP3 H297086 4.478 8.538 10.103 -0.1720 -0.4093 1.0381 14155TIP3 OH297087 2.054 6.862 8.210 0.1236 0.3585 0.5632 14155TIP3 H197088 2.088 6.935 8.158 -0.3998 -0.9826 -1.8193 14155TIP3 H297089 2.044 6.790 8.147 -1.5476 -1.0835 2.3328 14156TIP3 OH297090 0.204 1.716 7.476 -0.3629 -0.0576 0.6186 14156TIP3 H197091 0.170 1.632 7.508 -0.3618 -0.3411 -0.0986 14156TIP3 H297092 0.126 1.762 7.445 -0.3407 0.1235 0.8377 14157TIP3 OH297093 0.763 1.168 10.054 0.0246 0.4039 0.6020 14157TIP3 H197094 0.858 1.159 10.057 0.1608 0.6029 -1.4947 14157TIP3 H297095 0.747 1.261 10.072 0.4508 0.8904 -1.2728 14158TIP3 OH297096 4.731 4.522 10.065 0.3339 0.6132 -0.1831 14158TIP3 H197097 4.805 4.466 10.041 0.0803 0.2090 -0.0265 14158TIP3 H297098 4.690 4.544 9.982 0.8480 1.1480 -0.3014 14159TIP3 OH297099 4.199 0.579 14.490 0.3065 -0.6997 0.0197 14159TIP3 H197100 4.140 0.616 14.556 1.2427 -0.2168 0.5955 14159TIP3 H297101 4.284 0.577 14.532 0.8926 -0.5259 -1.1261 14160TIP3 OH297102 1.494 10.977 8.532 -0.3553 0.0529 -0.0054 14160TIP3 H197103 1.437 11.046 8.565 -1.8327 -0.5611 -1.1733 14160TIP3 H297104 1.581 11.000 8.565 -0.7272 2.6127 -0.6174 14161TIP3 OH297105 4.849 10.894 7.849 -0.0922 -0.1244 0.4788 14161TIP3 H197106 4.855 10.943 7.767 -1.7875 0.8182 0.8591 14161TIP3 H297107 4.789 10.822 7.829 -1.2037 0.5971 1.0542 14162TIP3 OH297108 2.139 7.713 8.581 -0.2417 0.3445 -0.4078 14162TIP3 H197109 2.074 7.676 8.520 -1.2620 1.7225 -0.1903 14162TIP3 H297110 2.214 7.734 8.525 -0.9004 0.9512 -1.0801 14163TIP3 OH297111 2.139 11.498 12.333 0.6403 0.3518 -0.4665 14163TIP3 H197112 2.221 11.457 12.361 0.2250 -0.2714 -0.1365 14163TIP3 H297113 2.113 11.448 12.255 0.2815 0.1820 -0.2364 14164TIP3 OH297114 10.106 9.023 11.183 -0.5763 0.1774 0.7368 14164TIP3 H197115 10.062 8.962 11.124 -0.8884 0.6928 0.4295 14164TIP3 H297116 10.051 9.102 11.181 1.3170 1.5360 -1.1034 14165TIP3 OH297117 11.172 10.868 7.339 0.1331 -0.4091 0.2525 14165TIP3 H197118 11.106 10.822 7.288 2.1651 -1.4918 -1.5429 14165TIP3 H297119 11.245 10.806 7.347 1.3732 1.0762 1.2610 14166TIP3 OH297120 7.200 10.610 8.839 0.4035 0.1154 0.5698 14166TIP3 H197121 7.246 10.668 8.779 1.0492 0.1025 1.0533 14166TIP3 H297122 7.162 10.668 8.905 -0.4554 0.1472 0.0695 14167TIP3 OH297123 11.367 7.654 9.254 -0.2251 0.0021 -0.2050 14167TIP3 H197124 11.277 7.634 9.230 0.1852 -0.7740 -1.1673 14167TIP3 H297125 11.386 7.736 9.210 -0.3649 0.0240 -0.2259 14168TIP3 OH297126 1.346 7.038 12.782 -0.1703 0.5029 0.0403 14168TIP3 H197127 1.299 7.017 12.701 1.2956 0.8017 -0.9409 14168TIP3 H297128 1.314 6.975 12.846 0.7854 -1.7844 -1.5852 14169TIP3 OH297129 2.199 3.834 11.306 0.0784 0.4899 -0.2584 14169TIP3 H197130 2.247 3.902 11.354 0.1763 0.9947 -1.0506 14169TIP3 H297131 2.240 3.752 11.333 -0.5276 0.6656 1.2865 14170TIP3 OH297132 6.183 7.162 11.397 0.3915 0.0619 -0.1005 14170TIP3 H197133 6.107 7.136 11.345 0.7980 0.4570 -0.9041 14170TIP3 H297134 6.249 7.188 11.333 0.6382 1.3033 0.6232 14171TIP3 OH297135 11.115 4.898 9.889 0.1346 -0.8272 -0.1166 14171TIP3 H197136 11.138 4.984 9.854 -1.4627 0.2152 1.2647 14171TIP3 H297137 11.115 4.910 9.984 -3.6992 -1.2522 0.0830 14172TIP3 OH297138 0.801 3.117 9.754 0.6239 -0.2758 -0.7610 14172TIP3 H197139 0.881 3.082 9.792 0.0576 -0.4308 0.3423 14172TIP3 H297140 0.747 3.140 9.830 -0.2936 0.0115 -1.4829 14173TIP3 OH297141 4.314 4.485 13.088 -0.2062 -0.1702 0.3665 14173TIP3 H197142 4.248 4.514 13.025 0.5577 2.6776 0.7303 14173TIP3 H297143 4.395 4.476 13.037 0.6044 2.9186 0.9155 14174TIP3 OH297144 0.393 10.285 8.363 -0.1183 -0.0080 0.6776 14174TIP3 H197145 0.321 10.314 8.307 -0.8155 -0.8175 1.1389 14174TIP3 H297146 0.471 10.292 8.308 -0.0197 3.6634 0.9963 14175TIP3 OH297147 6.325 6.677 9.321 0.6804 -0.1389 -0.4356 14175TIP3 H197148 6.279 6.595 9.336 -1.2919 0.9841 0.1284 14175TIP3 H297149 6.300 6.733 9.395 -1.2224 2.2164 -2.6394 14176TIP3 OH297150 0.327 0.838 8.503 0.3973 -0.0086 -0.5754 14176TIP3 H197151 0.258 0.862 8.441 0.0595 -0.2706 -0.3027 14176TIP3 H297152 0.316 0.744 8.516 -1.2893 0.4725 2.0000 14177TIP3 OH297153 9.207 9.231 9.288 0.4763 0.2067 0.4606 14177TIP3 H197154 9.183 9.301 9.226 -0.4372 -0.7850 -0.3475 14177TIP3 H297155 9.145 9.240 9.359 -0.5748 -0.6469 -0.3238 14178TIP3 OH297156 2.359 10.795 11.541 0.5777 -0.0317 0.5806 14178TIP3 H197157 2.385 10.868 11.597 0.3958 0.2044 0.3527 14178TIP3 H297158 2.341 10.834 11.456 1.4443 -0.4745 0.1828 14179TIP3 OH297159 8.497 11.510 13.538 0.4984 0.0775 0.2499 14179TIP3 H197160 8.543 11.431 13.511 2.0917 0.5947 1.3450 14179TIP3 H297161 8.475 11.496 13.630 1.0355 1.0007 0.5357 14180TIP3 OH297162 2.816 8.785 12.620 -0.6330 -0.4029 0.1308 14180TIP3 H197163 2.844 8.817 12.534 1.7569 -1.3366 0.5108 14180TIP3 H297164 2.742 8.727 12.601 -0.4075 -0.2771 -1.2401 14181TIP3 OH297165 0.325 1.478 13.081 -0.4336 0.0642 -0.1642 14181TIP3 H197166 0.277 1.523 13.151 -0.0382 -1.1196 0.9180 14181TIP3 H297167 0.417 1.495 13.102 -0.3175 0.4436 -0.9350 14182TIP3 OH297168 3.643 7.243 14.002 -0.8133 0.1436 -0.4227 14182TIP3 H197169 3.718 7.298 13.982 1.1235 -1.5593 1.5459 14182TIP3 H297170 3.623 7.263 14.094 -1.3994 -0.8913 -0.3148 14183TIP3 OH297171 10.988 10.842 11.995 -0.2960 0.1615 -0.0764 14183TIP3 H197172 11.078 10.851 11.964 -0.1853 -0.3985 0.0822 14183TIP3 H297173 10.944 10.922 11.965 0.4323 0.7778 0.4695 14184TIP3 OH297174 0.619 0.252 11.029 -0.0279 0.4170 0.0252 14184TIP3 H197175 0.713 0.264 11.034 0.0398 -0.3478 0.9049 14184TIP3 H297176 0.590 0.251 11.120 -0.5490 -1.7170 -0.0927 14185TIP3 OH297177 3.476 4.700 10.156 0.2183 -0.6411 -0.1552 14185TIP3 H197178 3.432 4.779 10.123 -2.0133 -1.2274 1.1831 14185TIP3 H297179 3.450 4.631 10.094 -1.9578 -1.2410 1.2866 14186TIP3 OH297180 1.971 7.602 8.024 0.4629 0.2631 -0.2447 14186TIP3 H197181 1.978 7.518 8.070 0.5687 0.2496 -0.2841 14186TIP3 H297182 1.884 7.635 8.046 1.7130 1.9046 2.7823 14187TIP3 OH297183 0.557 5.021 10.513 0.0698 0.4058 0.5462 14187TIP3 H197184 0.475 5.069 10.526 -0.9480 -0.6938 -1.4165 14187TIP3 H297185 0.574 4.980 10.598 -0.2585 2.3252 1.5971 14188TIP3 OH297186 4.517 7.360 12.050 0.4257 -0.7144 0.1610 14188TIP3 H197187 4.603 7.352 12.009 0.8632 1.4233 0.5168 14188TIP3 H297188 4.522 7.442 12.100 -1.6983 -0.7325 0.5081 14189TIP3 OH297189 11.072 5.234 9.104 0.1751 -0.0743 0.2424 14189TIP3 H197190 10.988 5.232 9.059 -0.5046 -1.0000 1.5106 14189TIP3 H297191 11.124 5.166 9.060 -0.1717 -0.3680 0.2819 14190TIP3 OH297192 8.919 1.678 13.751 0.5237 0.5254 0.1195 14190TIP3 H197193 8.882 1.701 13.837 1.4532 0.9193 0.4237 14190TIP3 H297194 8.846 1.638 13.704 0.3939 -1.2361 1.6729 14191TIP3 OH297195 7.764 10.392 11.598 0.0231 -0.1077 -0.3281 14191TIP3 H197196 7.852 10.389 11.635 -0.4244 1.3112 1.0030 14191TIP3 H297197 7.763 10.325 11.531 1.6594 -1.1578 0.6355 14192TIP3 OH297198 4.897 8.730 8.026 0.5227 -0.4505 0.2190 14192TIP3 H197199 4.933 8.769 7.946 0.6415 -0.7853 0.1069 14192TIP3 H297200 4.968 8.735 8.090 -0.1756 1.5271 0.8867 14193TIP3 OH297201 7.755 5.287 12.620 0.1562 -0.2104 -0.4189 14193TIP3 H197202 7.702 5.276 12.542 0.7134 0.7020 -0.9442 14193TIP3 H297203 7.843 5.306 12.588 -0.0831 2.7268 0.3132 14194TIP3 OH297204 2.665 2.111 14.009 0.2004 -0.2207 0.2888 14194TIP3 H197205 2.682 2.199 13.975 0.2949 -0.8755 -1.4439 14194TIP3 H297206 2.648 2.125 14.103 2.5646 1.3574 0.5613 14195TIP3 OH297207 2.608 0.445 14.297 0.0408 0.1445 0.0195 14195TIP3 H197208 2.656 0.482 14.222 -0.9119 0.4466 -0.4614 14195TIP3 H297209 2.620 0.508 14.367 -0.9828 1.0631 -0.5877 14196TIP3 OH297210 0.209 0.590 8.426 -0.0355 0.1473 0.6115 14196TIP3 H197211 0.196 0.584 8.332 0.2216 -0.4756 0.6098 14196TIP3 H297212 0.128 0.557 8.464 -0.3279 0.8568 0.6128 14197TIP3 OH297213 1.991 4.187 11.084 0.1121 -0.8402 -0.2059 14197TIP3 H197214 2.011 4.105 11.129 1.1669 -0.8013 -0.5667 14197TIP3 H297215 1.896 4.186 11.072 0.0211 -1.6360 0.4947 14198TIP3 OH297216 7.817 1.247 8.590 -0.1108 0.6032 0.0730 14198TIP3 H197217 7.733 1.220 8.554 -0.0014 2.4293 -1.7392 14198TIP3 H297218 7.798 1.327 8.639 0.4497 0.6594 0.2093 14199TIP3 OH297219 5.342 8.293 14.302 -0.1429 0.3666 0.6536 14199TIP3 H197220 5.395 8.294 14.382 -1.8809 -0.6641 1.9130 14199TIP3 H297221 5.260 8.335 14.328 -0.4429 0.7504 -0.8535 14200TIP3 OH297222 2.236 3.640 7.525 -0.2446 0.2107 -0.4018 14200TIP3 H197223 2.179 3.685 7.463 1.5168 1.8409 -0.9143 14200TIP3 H297224 2.316 3.621 7.476 0.8479 0.7507 1.1030 14201TIP3 OH297225 6.621 0.192 9.904 0.0609 -0.1249 0.0406 14201TIP3 H197226 6.643 0.199 9.811 1.3096 0.8385 0.3853 14201TIP3 H297227 6.537 0.239 9.912 0.8721 1.4535 -0.2959 14202TIP3 OH297228 1.907 2.739 12.290 -0.3333 -0.0583 0.2225 14202TIP3 H197229 1.929 2.804 12.223 -1.3128 0.7036 0.6192 14202TIP3 H297230 1.858 2.671 12.242 -0.0523 -0.0804 -0.0356 14203TIP3 OH297231 7.328 7.755 9.284 0.0335 0.2528 -0.6601 14203TIP3 H197232 7.298 7.689 9.221 -0.5061 0.5117 -0.6838 14203TIP3 H297233 7.337 7.707 9.366 0.4256 -0.0172 -0.8587 14204TIP3 OH297234 11.183 10.586 13.341 0.9736 -0.4900 -0.4976 14204TIP3 H197235 11.114 10.536 13.298 0.5437 -0.6443 0.3422 14204TIP3 H297236 11.211 10.650 13.276 0.2072 -0.5898 -0.9378 14205TIP3 OH297237 2.611 0.014 20.857 0.0326 -0.0887 -0.2901 14205TIP3 H197238 2.607 -0.007 20.764 0.9284 0.2501 -0.4145 14205TIP3 H297239 2.519 0.024 20.884 -0.2006 1.1055 -1.4306 14206TIP3 OH297240 1.381 1.716 11.045 0.1806 0.7541 1.0452 14206TIP3 H197241 1.462 1.674 11.071 0.0903 -0.8580 -1.0777 14206TIP3 H297242 1.400 1.810 11.050 1.5889 0.4461 2.2216 14207TIP3 OH297243 8.666 10.588 13.578 -0.3084 0.2818 -0.0983 14207TIP3 H197244 8.638 10.639 13.654 0.7641 0.0709 0.4497 14207TIP3 H297245 8.683 10.654 13.511 0.7877 0.6530 0.5174 14208TIP3 OH297246 3.596 7.232 11.868 0.2227 0.2696 0.0470 14208TIP3 H197247 3.531 7.168 11.897 -0.7431 1.8379 1.4999 14208TIP3 H297248 3.629 7.272 11.948 0.4617 1.9026 -0.8149 14209TIP3 OH297249 9.860 10.116 13.330 0.0992 0.0649 -0.2275 14209TIP3 H197250 9.867 10.138 13.237 -1.3460 -1.0735 -0.6517 14209TIP3 H297251 9.785 10.056 13.335 0.6856 -0.6034 1.5465 14210TIP3 OH297252 1.361 6.649 10.840 0.0708 -0.0535 -0.3184 14210TIP3 H197253 1.393 6.583 10.778 1.0408 0.2481 -0.1510 14210TIP3 H297254 1.324 6.718 10.784 -0.1565 -0.3349 -0.5202 14211TIP3 OH297255 1.873 5.641 2.276 -0.7918 0.7659 -0.4186 14211TIP3 H197256 1.868 5.729 2.239 1.3419 0.4085 -1.7211 14211TIP3 H297257 1.874 5.655 2.371 -0.4850 2.1353 -0.6031 14212TIP3 OH297258 2.366 0.914 7.041 -0.1100 -0.1763 0.0744 14212TIP3 H197259 2.333 0.831 7.006 1.0241 -0.3122 -0.6802 14212TIP3 H297260 2.330 0.980 6.983 0.4150 -0.2763 -0.3677 14213TIP3 OH297261 11.508 5.875 11.357 -0.2921 -0.3181 -0.2627 14213TIP3 H197262 11.583 5.817 11.369 0.9950 1.1861 -0.7295 14213TIP3 H297263 11.468 5.881 11.444 0.3679 -0.8019 0.0823 14214TIP3 OH297264 4.725 10.567 9.099 -0.1058 0.1872 -0.0681 14214TIP3 H197265 4.648 10.542 9.049 0.4139 -1.3075 -0.1820 14214TIP3 H297266 4.796 10.570 9.035 0.2803 -0.3084 0.3171 14215TIP3 OH297267 10.313 1.802 8.290 -0.0140 0.6340 -0.1494 14215TIP3 H197268 10.308 1.748 8.369 -0.0686 -0.3905 -0.8349 14215TIP3 H297269 10.392 1.855 8.302 0.7618 -0.5298 -0.0315 14216TIP3 OH297270 2.591 6.749 14.726 -0.3449 0.1935 0.4608 14216TIP3 H197271 2.502 6.715 14.719 0.0537 -0.8143 0.1311 14216TIP3 H297272 2.612 6.781 14.638 -0.1281 -0.2251 0.3584 14217TIP3 OH297273 5.179 4.598 9.043 -0.1720 -0.2021 0.1039 14217TIP3 H197274 5.117 4.670 9.034 -0.0272 0.0161 0.7671 14217TIP3 H297275 5.241 4.628 9.110 0.1161 -0.7850 0.1061 14218TIP3 OH297276 8.826 3.368 13.286 0.2853 0.1699 0.1786 14218TIP3 H197277 8.735 3.352 13.311 0.2183 0.6720 0.2579 14218TIP3 H297278 8.862 3.281 13.272 0.2027 -0.1119 1.5929 14219TIP3 OH297279 1.744 3.024 8.601 0.1542 -0.0543 -0.8368 14219TIP3 H197280 1.833 3.053 8.621 -0.7208 1.3171 1.4628 14219TIP3 H297281 1.691 3.055 8.675 -2.2794 -0.6845 -2.1964 14220TIP3 OH297282 6.167 4.110 9.773 0.1393 -0.1644 -0.5440 14220TIP3 H197283 6.123 4.066 9.845 0.6490 -1.0490 -0.7603 14220TIP3 H297284 6.255 4.127 9.807 0.0521 0.3863 -0.5856 14221TIP3 OH297285 3.137 3.745 1.973 -0.3660 0.1684 -0.0273 14221TIP3 H197286 3.084 3.801 2.030 1.1976 -1.2896 3.1373 14221TIP3 H297287 3.134 3.659 2.015 -0.0707 -1.3671 -2.9232 14222TIP3 OH297288 7.472 5.088 7.756 -0.6449 0.0615 -0.3577 14222TIP3 H197289 7.466 5.139 7.838 0.6150 -1.9061 1.0615 14222TIP3 H297290 7.515 5.148 7.694 -2.5970 1.9776 0.0262 14223TIP3 OH297291 7.483 5.232 13.837 0.8229 0.2106 -0.0355 14223TIP3 H197292 7.408 5.238 13.896 -0.4755 0.3799 -1.6562 14223TIP3 H297293 7.502 5.323 13.813 0.1485 0.0220 -1.3228 14224TIP3 OH297294 4.244 5.016 11.402 0.4446 -0.3466 -0.5796 14224TIP3 H197295 4.204 4.938 11.364 -0.1746 -0.4423 0.2356 14224TIP3 H297296 4.175 5.082 11.401 1.4318 0.7487 -2.7797 14225TIP3 OH297297 1.665 2.501 10.742 0.1196 0.2235 0.2127 14225TIP3 H197298 1.611 2.453 10.804 -0.8297 -1.6847 -1.9394 14225TIP3 H297299 1.690 2.436 10.676 0.2204 2.2947 -1.9572 14226TIP3 OH297300 8.084 4.658 14.286 -0.4633 0.9738 -0.3407 14226TIP3 H197301 8.077 4.566 14.261 -0.3072 0.4309 1.4765 14226TIP3 H297302 8.177 4.679 14.272 -0.6679 1.1268 -1.5640 14227TIP3 OH297303 7.798 7.651 12.260 -0.0349 0.2948 0.3322 14227TIP3 H197304 7.812 7.600 12.180 -2.0149 0.3182 -0.0700 14227TIP3 H297305 7.861 7.723 12.253 0.1477 0.0394 -0.9817 14228TIP3 OH297306 3.752 8.616 12.438 -0.2147 0.5510 0.5002 14228TIP3 H197307 3.798 8.548 12.488 -1.7383 -0.6365 0.3558 14228TIP3 H297308 3.659 8.596 12.450 -0.6670 0.4459 -2.4666 14229TIP3 OH297309 2.273 10.766 14.344 -0.3427 -0.0135 0.0714 14229TIP3 H197310 2.333 10.720 14.403 -0.0273 -0.7829 -0.8133 14229TIP3 H297311 2.248 10.845 14.391 0.0252 -0.5331 1.1580 14230TIP3 OH297312 9.364 2.811 14.194 -0.4323 -0.2139 -0.3360 14230TIP3 H197313 9.358 2.741 14.258 -0.1703 2.0930 2.4153 14230TIP3 H297314 9.457 2.820 14.177 -0.4469 -0.3511 -0.4973 14231TIP3 OH297315 4.597 7.024 14.699 -0.1513 0.7165 -0.0934 14231TIP3 H197316 4.627 6.933 14.694 -0.0920 0.6754 0.8694 14231TIP3 H297317 4.595 7.053 14.607 1.2520 0.2162 -0.3176 14232TIP3 OH297318 2.319 4.759 10.770 -0.6783 0.1269 0.0870 14232TIP3 H197319 2.341 4.784 10.680 0.8525 0.9068 0.6456 14232TIP3 H297320 2.268 4.678 10.761 1.0801 -0.8724 -1.3925 14233TIP3 OH297321 2.318 5.725 8.399 0.7891 0.0832 0.4374 14233TIP3 H197322 2.309 5.669 8.322 -1.8788 -2.5789 2.4673 14233TIP3 H297323 2.411 5.748 8.401 0.8406 1.4490 -4.1739 14234TIP3 OH297324 8.919 6.308 8.301 0.0693 0.0961 -0.8119 14234TIP3 H197325 8.892 6.229 8.348 -0.5217 -0.1377 -1.5068 14234TIP3 H297326 8.905 6.286 8.208 0.9079 0.6452 -1.0847 14235TIP3 OH297327 0.051 8.063 13.977 -0.2717 0.0737 0.4220 14235TIP3 H197328 -0.000 8.034 14.052 -0.1816 0.7992 0.7655 14235TIP3 H297329 -0.015 8.080 13.909 -0.2358 -2.5665 -0.3849 14236TIP3 OH297330 9.911 3.080 9.276 0.0127 -0.3157 -0.7840 14236TIP3 H197331 9.994 3.077 9.322 -0.4696 2.8775 0.5761 14236TIP3 H297332 9.927 3.035 9.193 3.0474 0.1199 -0.5330 14237TIP3 OH297333 3.849 9.921 9.399 -0.5478 -0.2559 0.1285 14237TIP3 H197334 3.859 9.973 9.478 -2.1300 0.8543 -0.3539 14237TIP3 H297335 3.843 9.831 9.430 0.2823 0.0223 1.1358 14238TIP3 OH297336 4.359 6.124 9.778 -0.6839 -0.0559 -0.1072 14238TIP3 H197337 4.404 6.094 9.857 0.2595 1.6868 0.0748 14238TIP3 H297338 4.416 6.098 9.706 -2.0860 -2.6545 -0.3915 14239TIP3 OH297339 1.898 6.934 12.738 0.0650 -0.0306 -0.7741 14239TIP3 H197340 1.905 7.028 12.758 -1.0939 -0.3274 1.2967 14239TIP3 H297341 1.805 6.918 12.728 0.2782 -0.9110 -1.4729 14240TIP3 OH297342 4.506 0.032 11.279 0.1101 -0.2715 -0.9097 14240TIP3 H197343 4.589 -0.000 11.244 1.5511 -0.2765 2.2352 14240TIP3 H297344 4.529 0.111 11.327 -1.6234 -0.4732 0.3470 14241TIP3 OH297345 6.213 11.298 11.451 0.4169 -0.2749 0.1877 14241TIP3 H197346 6.243 11.281 11.361 0.9842 0.4242 0.2372 14241TIP3 H297347 6.221 11.213 11.495 0.0938 -0.6341 -0.4322 14242TIP3 OH297348 10.192 3.271 7.481 0.1271 0.2633 0.3026 14242TIP3 H197349 10.112 3.264 7.534 -0.7381 0.2540 -0.9636 14242TIP3 H297350 10.248 3.200 7.513 0.2803 1.2051 2.2381 14243TIP3 OH297351 8.462 11.078 12.690 -0.4165 0.0961 0.1912 14243TIP3 H197352 8.529 11.044 12.750 -0.7302 -1.2018 -0.1739 14243TIP3 H297353 8.379 11.063 12.736 -0.8622 -2.8139 -1.3155 14244TIP3 OH297354 1.548 0.749 11.338 0.7884 -0.0838 0.2868 14244TIP3 H197355 1.526 0.803 11.414 -2.0346 -0.8489 0.1087 14244TIP3 H297356 1.517 0.799 11.263 -0.6471 -1.3169 0.0219 14245TIP3 OH297357 10.397 5.262 11.884 0.3302 0.3603 0.3615 14245TIP3 H197358 10.324 5.224 11.835 0.8824 -1.1129 0.6393 14245TIP3 H297359 10.469 5.266 11.821 -0.2135 2.7142 -0.1892 14246TIP3 OH297360 10.762 9.621 12.495 -0.3988 -0.0197 0.8734 14246TIP3 H197361 10.829 9.681 12.463 -0.2418 -0.2466 0.7710 14246TIP3 H297362 10.680 9.656 12.460 -0.2860 0.0323 0.6623 14247TIP3 OH297363 9.104 0.017 15.647 -0.1493 0.1991 -0.3283 14247TIP3 H197364 9.164 -0.024 15.585 1.5670 -2.0583 2.5530 14247TIP3 H297365 9.061 0.087 15.597 0.5058 -1.8846 -4.1781 14248TIP3 OH297366 6.721 3.410 8.495 0.2669 0.1262 -0.8490 14248TIP3 H197367 6.668 3.490 8.499 -0.0541 -0.1324 1.1614 14248TIP3 H297368 6.700 3.372 8.410 -2.2054 0.4458 -0.4655 14249TIP3 OH297369 4.800 1.883 13.203 0.2303 -0.1182 0.2889 14249TIP3 H197370 4.793 1.969 13.244 1.0448 1.3813 -2.4570 14249TIP3 H297371 4.814 1.822 13.276 -4.2083 1.3981 2.7957 14250TIP3 OH297372 4.322 3.874 15.315 -0.0226 -0.4450 0.2636 14250TIP3 H197373 4.296 3.844 15.228 -0.5562 -1.9932 0.9200 14250TIP3 H297374 4.391 3.812 15.342 2.1899 1.6715 -0.1464 14251TIP3 OH297375 0.973 2.594 15.097 0.0792 0.6044 -0.1146 14251TIP3 H197376 0.919 2.603 15.019 0.6688 -0.5793 -0.6849 14251TIP3 H297377 1.045 2.538 15.070 0.5445 0.5513 1.1622 14252TIP3 OH297378 10.672 1.060 7.902 -0.2679 0.7112 0.0115 14252TIP3 H197379 10.716 1.021 7.977 -1.4845 1.0400 0.9272 14252TIP3 H297380 10.729 1.041 7.828 -1.5396 -4.4649 -0.0552 14253TIP3 OH297381 5.381 8.279 11.145 -0.2015 0.0830 -0.3371 14253TIP3 H197382 5.422 8.303 11.062 1.0287 -0.2897 0.1374 14253TIP3 H297383 5.455 8.257 11.203 -0.9131 1.9135 1.3747 14254TIP3 OH297384 5.756 8.097 8.244 0.1945 -0.5315 -0.2143 14254TIP3 H197385 5.728 8.188 8.257 -1.9691 -1.2120 0.4392 14254TIP3 H297386 5.791 8.095 8.155 -2.3057 0.4295 -1.3188 14255TIP3 OH297387 7.189 2.090 11.399 0.4523 -0.1923 -0.4577 14255TIP3 H197388 7.141 2.093 11.481 1.4486 2.5982 0.1209 14255TIP3 H297389 7.269 2.040 11.419 0.7074 0.5086 0.2908 14256TIP3 OH297390 10.600 10.476 10.000 0.3557 -0.1347 0.2340 14256TIP3 H197391 10.607 10.426 10.082 -1.1847 -0.5687 0.1195 14256TIP3 H297392 10.690 10.503 9.982 0.6467 0.6895 2.5192 14257TIP3 OH297393 10.825 10.985 14.025 -0.3660 0.0734 -0.1574 14257TIP3 H197394 10.735 11.004 13.997 -0.3174 -0.4857 -0.7101 14257TIP3 H297395 10.861 10.929 13.956 -0.0818 -0.9457 0.7858 14258TIP3 OH297396 9.677 9.742 14.683 -0.1055 -0.6198 0.1124 14258TIP3 H197397 9.742 9.781 14.742 0.9592 -0.2048 -1.2816 14258TIP3 H297398 9.597 9.740 14.735 0.8687 -0.6156 1.6965 14259TIP3 OH297399 0.379 3.628 14.758 -0.1953 0.4262 0.3658 14259TIP3 H197400 0.327 3.692 14.709 -0.6207 1.0086 1.5240 14259TIP3 H297401 0.316 3.561 14.784 0.3605 -0.8017 -1.3405 14260TIP3 OH297402 3.569 10.063 7.550 -0.1302 -0.3790 0.3098 14260TIP3 H197403 3.652 10.016 7.550 1.5881 2.4218 1.2205 14260TIP3 H297404 3.564 10.103 7.463 -2.0686 -2.8012 -0.8334 14261TIP3 OH297405 2.398 4.157 13.985 0.1051 -0.0630 0.2545 14261TIP3 H197406 2.441 4.168 14.070 0.7611 -2.9846 0.3971 14261TIP3 H297407 2.328 4.094 14.002 0.5623 -1.0858 -1.4290 14262TIP3 OH297408 7.229 1.105 13.659 0.4220 0.0929 0.0833 14262TIP3 H197409 7.293 1.053 13.709 0.0248 -0.2635 0.2271 14262TIP3 H297410 7.267 1.113 13.572 -0.1852 -1.7124 -0.3886 14263TIP3 OH297411 8.559 3.009 14.095 0.1230 -0.1097 0.3669 14263TIP3 H197412 8.534 3.100 14.084 0.3730 -0.1162 -0.2885 14263TIP3 H297413 8.609 3.007 14.177 2.6620 0.9079 -1.0389 14264TIP3 OH297414 0.818 4.948 10.435 -0.4814 -0.3117 -0.1449 14264TIP3 H197415 0.749 4.993 10.483 -1.9821 -1.8916 -0.7425 14264TIP3 H297416 0.824 4.862 10.477 -0.3328 -0.9481 -1.4337 14265TIP3 OH297417 2.479 6.018 13.622 -0.7283 0.3714 0.0718 14265TIP3 H197418 2.495 6.078 13.694 0.7021 0.6404 -0.4370 14265TIP3 H297419 2.409 5.960 13.653 -1.3430 1.5759 0.9851 14266TIP3 OH297420 10.777 7.242 13.977 -0.0866 0.3657 -0.2403 14266TIP3 H197421 10.688 7.268 14.003 -0.3126 0.1709 -0.7961 14266TIP3 H297422 10.768 7.149 13.954 0.8637 -0.5115 2.4864 14267TIP3 OH297423 6.747 10.832 8.733 -0.2405 -0.7345 0.4687 14267TIP3 H197424 6.674 10.892 8.752 -1.8877 -1.7298 -2.1542 14267TIP3 H297425 6.718 10.747 8.768 0.6055 -0.7458 1.1916 14268TIP3 OH297426 10.624 9.014 15.439 0.3868 0.6811 0.0918 14268TIP3 H197427 10.664 8.947 15.493 -1.5503 -1.2746 -0.7059 14268TIP3 H297428 10.683 9.023 15.364 0.1666 -1.0549 -0.3536 14269TIP3 OH297429 1.297 8.966 12.308 -0.0000 0.6364 -0.1775 14269TIP3 H197430 1.370 8.938 12.363 -0.1199 0.4046 -0.1325 14269TIP3 H297431 1.286 9.059 12.328 -0.3764 0.4348 0.5804 14270TIP3 OH297432 3.287 9.071 10.119 0.2126 -0.2627 -1.2796 14270TIP3 H197433 3.287 9.030 10.206 -0.0374 -0.5592 -1.4161 14270TIP3 H297434 3.378 9.072 10.093 0.4262 0.8447 -0.5392 14271TIP3 OH297435 10.592 9.434 10.605 0.1107 -0.2515 -0.3554 14271TIP3 H197436 10.519 9.470 10.554 -0.5447 0.1061 0.7958 14271TIP3 H297437 10.605 9.346 10.570 -1.9574 -0.9460 0.4857 14272TIP3 OH297438 7.861 6.281 10.489 -0.0758 0.7596 -0.1374 14272TIP3 H197439 7.947 6.320 10.504 -0.1989 1.0620 -0.2112 14272TIP3 H297440 7.815 6.291 10.572 0.1662 0.0638 0.0861 14273TIP3 OH297441 7.565 4.776 9.756 -0.0574 0.2302 -0.6106 14273TIP3 H197442 7.652 4.813 9.765 0.0174 -0.1725 0.4882 14273TIP3 H297443 7.506 4.850 9.768 0.1131 0.2140 0.4361 14274TIP3 OH297444 10.804 8.763 9.681 0.5495 0.7667 -0.4080 14274TIP3 H197445 10.709 8.755 9.688 0.6567 -0.2419 0.1908 14274TIP3 H297446 10.823 8.757 9.587 0.2464 -2.6609 -0.3814 14275TIP3 OH297447 10.799 5.473 9.868 -0.3157 -0.3897 -0.0823 14275TIP3 H197448 10.825 5.383 9.848 1.6087 0.3809 -1.3832 14275TIP3 H297449 10.824 5.486 9.960 0.5534 -0.8183 -0.2501 14276TIP3 OH297450 9.448 4.600 13.117 0.2127 -0.8445 -0.3800 14276TIP3 H197451 9.535 4.622 13.085 -0.1871 -1.3269 -1.8866 14276TIP3 H297452 9.422 4.524 13.065 -0.7039 -1.3531 0.7613 14277TIP3 OH297453 9.299 0.052 12.311 -0.0190 -0.0761 -0.0987 14277TIP3 H197454 9.288 0.014 12.398 1.2711 -0.8559 -0.2441 14277TIP3 H297455 9.231 0.011 12.257 0.1324 -0.7390 0.2056 14278TIP3 OH297456 5.761 8.545 7.722 -0.2896 0.2676 0.1758 14278TIP3 H197457 5.827 8.497 7.772 -1.3793 0.0140 1.4573 14278TIP3 H297458 5.702 8.580 7.789 -2.2344 -0.6885 -0.9444 14279TIP3 OH297459 8.320 4.990 15.336 -0.6381 -0.5798 0.0115 14279TIP3 H197460 8.387 4.928 15.310 -0.7697 -0.5952 -0.2922 14279TIP3 H297461 8.338 5.007 15.429 0.0352 -0.2697 -0.1696 14280TIP3 OH297462 10.953 9.782 12.658 0.1648 -0.5614 -0.2282 14280TIP3 H197463 10.978 9.771 12.750 -3.1323 0.7535 0.9671 14280TIP3 H297464 10.908 9.701 12.635 0.6622 -0.7380 -0.6012 14281TIP3 OH297465 0.125 1.537 14.043 0.0070 0.6638 0.2689 14281TIP3 H197466 0.124 1.629 14.014 -1.1995 0.6238 0.1392 14281TIP3 H297467 0.040 1.525 14.086 0.5775 -0.1104 1.2184 14282TIP3 OH297468 3.328 8.377 12.177 0.1231 0.5296 -0.3172 14282TIP3 H197469 3.243 8.369 12.134 -0.4588 1.9595 0.5007 14282TIP3 H297470 3.323 8.460 12.225 1.9566 0.6132 -0.1989 14283TIP3 OH297471 9.618 2.008 12.317 -0.4585 1.0164 -0.4853 14283TIP3 H197472 9.699 1.984 12.272 -0.5274 -0.5251 0.1373 14283TIP3 H297473 9.635 2.094 12.354 1.9544 -0.3629 1.9679 14284TIP3 OH297474 1.747 1.205 14.613 -0.1979 -0.0250 -0.1948 14284TIP3 H197475 1.837 1.225 14.638 -0.4182 -0.0912 0.6669 14284TIP3 H297476 1.750 1.114 14.584 0.2344 0.3294 -1.3073 14285TIP3 OH297477 4.632 0.140 14.066 -0.3775 -0.6089 -0.0103 14285TIP3 H197478 4.605 0.173 13.980 -0.9138 0.0049 0.3806 14285TIP3 H297479 4.551 0.143 14.118 0.4892 1.8457 1.3828 14286TIP3 OH297480 3.838 0.947 8.843 -0.0106 0.2744 0.4481 14286TIP3 H197481 3.791 0.995 8.775 -1.9092 -3.3621 -1.0795 14286TIP3 H297482 3.930 0.951 8.817 -0.5843 -0.1339 -1.8043 14287TIP3 OH297483 3.028 8.332 8.928 0.3858 0.4881 -0.1012 14287TIP3 H197484 3.091 8.376 8.985 1.4816 -2.1245 0.8202 14287TIP3 H297485 3.042 8.239 8.943 -1.2574 -0.2565 -2.5732 14288TIP3 OH297486 5.015 5.419 9.891 0.2387 -0.2715 0.2127 14288TIP3 H197487 5.004 5.466 9.974 0.5752 -0.2754 0.2594 14288TIP3 H297488 5.030 5.328 9.918 1.9320 -0.0138 0.2113 14289TIP3 OH297489 5.850 7.546 9.006 -0.3256 0.2446 -0.1793 14289TIP3 H197490 5.873 7.581 8.920 -0.0418 0.7814 0.1119 14289TIP3 H297491 5.771 7.493 8.990 0.7217 -1.1085 -1.0710 14290TIP3 OH297492 6.505 8.327 8.945 -0.1640 -0.1348 -0.6954 14290TIP3 H197493 6.509 8.233 8.928 0.0473 -0.3471 0.4221 14290TIP3 H297494 6.560 8.340 9.022 -2.5816 0.4021 1.0771 14291TIP3 OH297495 3.798 4.596 10.078 0.5576 0.3772 0.0083 14291TIP3 H197496 3.822 4.685 10.103 0.5828 0.8693 -1.6433 14291TIP3 H297497 3.874 4.543 10.101 2.0833 1.3972 -2.2085 14292TIP3 OH297498 4.932 10.544 7.715 -0.7532 0.3108 -0.3116 14292TIP3 H197499 4.890 10.623 7.748 -0.2751 0.6145 -0.4330 14292TIP3 H297500 4.987 10.573 7.643 -0.1659 -0.0559 -0.0160 14293TIP3 OH297501 3.220 3.902 8.795 0.5280 -0.0801 -0.0224 14293TIP3 H197502 3.210 3.975 8.856 -0.4176 -0.1786 -0.0482 14293TIP3 H297503 3.312 3.906 8.768 0.2475 1.7507 -0.8293 14294TIP3 OH297504 7.766 8.358 10.985 0.2673 -0.3096 -0.2369 14294TIP3 H197505 7.820 8.322 10.914 1.3837 0.4631 0.2069 14294TIP3 H297506 7.691 8.398 10.940 1.5798 1.2706 -1.1062 14295TIP3 OH297507 10.091 1.164 10.945 -0.5020 -0.5295 -0.2492 14295TIP3 H197508 10.035 1.200 10.876 -5.7551 -2.6986 2.3334 14295TIP3 H297509 10.120 1.080 10.910 -1.9096 -0.9680 -0.4518 14296TIP3 OH297510 3.077 11.558 13.160 -0.2514 -0.1554 0.5583 14296TIP3 H197511 3.062 11.614 13.236 -1.3827 1.9436 -1.0917 14296TIP3 H297512 2.991 11.524 13.137 0.0056 -0.4349 -0.0394 14297TIP3 OH297513 10.597 10.137 12.132 0.6024 0.1178 0.3542 14297TIP3 H197514 10.620 10.063 12.189 1.5677 -1.1482 -1.5904 14297TIP3 H297515 10.681 10.177 12.109 0.1500 1.2595 0.5982 14298TIP3 OH297516 1.735 1.844 14.135 -0.0346 -0.3758 -0.0161 14298TIP3 H197517 1.738 1.937 14.113 -0.8416 -0.5512 -0.9196 14298TIP3 H297518 1.826 1.814 14.124 0.3243 0.3984 0.7625 14299TIP3 OH297519 4.414 9.865 10.979 0.0147 -0.2734 0.0745 14299TIP3 H197520 4.428 9.946 10.931 0.0363 0.5480 1.3904 14299TIP3 H297521 4.456 9.797 10.926 0.3293 0.6303 -0.8630 14300TIP3 OH297522 4.132 5.843 13.506 -0.6311 0.3676 0.4920 14300TIP3 H197523 4.160 5.758 13.541 2.4150 1.1726 0.3239 14300TIP3 H297524 4.137 5.831 13.411 0.9763 1.0095 0.4664 14301TIP3 OH297525 1.230 6.819 12.882 -0.2510 0.0345 -0.2618 14301TIP3 H197526 1.267 6.737 12.849 -0.3162 0.7934 -2.3515 14301TIP3 H297527 1.143 6.794 12.915 0.1237 -0.8896 0.0575 14302TIP3 OH297528 7.125 3.681 8.658 -0.1787 -0.0440 -0.6573 14302TIP3 H197529 7.061 3.615 8.632 -0.0151 -1.0562 1.3391 14302TIP3 H297530 7.208 3.647 8.626 -0.2802 -0.0884 -0.8740 14303TIP3 OH297531 3.703 3.068 10.272 0.5646 0.0576 0.1936 14303TIP3 H197532 3.781 3.053 10.326 0.3582 -0.5753 0.3249 14303TIP3 H297533 3.733 3.057 10.182 0.6969 0.1359 0.2282 14304TIP3 OH297534 1.776 6.866 13.522 0.2067 0.3013 0.1301 14304TIP3 H197535 1.822 6.799 13.472 0.0161 0.4919 -0.3123 14304TIP3 H297536 1.842 6.903 13.581 0.2017 -0.5709 0.6901 14305TIP3 OH297537 0.303 7.690 8.162 -0.2269 0.1589 -0.4447 14305TIP3 H197538 0.332 7.715 8.249 0.5492 -0.1661 -0.6064 14305TIP3 H297539 0.355 7.613 8.140 -0.2669 0.3610 -1.2825 14306TIP3 OH297540 2.874 5.652 13.993 0.6818 -0.1203 0.0251 14306TIP3 H197541 2.870 5.698 14.077 -0.0004 0.3925 -0.2792 14306TIP3 H297542 2.881 5.560 14.017 -0.1044 -0.0293 0.6566 14307TIP3 OH297543 10.646 2.019 12.716 1.1476 -0.2756 0.4632 14307TIP3 H197544 10.581 1.981 12.775 -0.5015 1.0697 -0.4273 14307TIP3 H297545 10.636 1.970 12.634 -1.0739 1.9513 -0.7330 14308TIP3 OH297546 5.364 11.007 13.254 0.1986 -0.1568 -0.5768 14308TIP3 H197547 5.444 10.955 13.246 1.0532 1.0943 -0.5091 14308TIP3 H297548 5.364 11.037 13.345 -0.2862 -0.0476 -0.6112 14309TIP3 OH297549 10.587 2.636 10.405 0.3857 0.3935 -0.2062 14309TIP3 H197550 10.525 2.649 10.476 -0.2402 0.3061 -0.7220 14309TIP3 H297551 10.667 2.679 10.434 -0.6978 2.8781 -0.6117 14310TIP3 OH297552 4.193 7.687 10.372 -0.1068 0.4190 0.2872 14310TIP3 H197553 4.260 7.638 10.420 -0.3670 0.6574 0.8989 14310TIP3 H297554 4.233 7.772 10.355 0.0672 0.2607 -0.1288 14311TIP3 OH297555 11.471 8.563 12.872 -0.1392 0.0981 -0.1842 14311TIP3 H197556 11.415 8.624 12.824 -0.5651 1.5634 2.0100 14311TIP3 H297557 11.541 8.618 12.907 1.5904 -1.3665 -1.1913 14312TIP3 OH297558 8.631 7.901 8.973 0.0401 0.1972 -0.2527 14312TIP3 H197559 8.538 7.917 8.987 0.1086 -0.4711 1.1597 14312TIP3 H297560 8.659 7.852 9.051 1.4118 -0.2387 -0.9869 14313TIP3 OH297561 0.704 10.088 13.276 -0.3885 -1.1983 -0.2653 14313TIP3 H197562 0.798 10.103 13.286 -0.8404 2.2209 -0.2275 14313TIP3 H297563 0.677 10.050 13.359 0.5183 0.5321 0.8695 14314TIP3 OH297564 1.292 11.524 8.062 0.6950 -0.1646 -0.1536 14314TIP3 H197565 1.312 11.533 8.155 0.9976 1.4683 -0.3474 14314TIP3 H297566 1.369 11.481 8.025 0.6539 -0.6455 0.3163 14315TIP3 OH297567 4.779 8.794 8.431 -0.3672 -0.2058 0.0237 14315TIP3 H197568 4.834 8.839 8.495 -1.1712 0.3553 0.3269 14315TIP3 H297569 4.775 8.855 8.357 -0.9308 -0.0508 0.1779 14316TIP3 OH297570 0.314 5.243 8.714 0.5565 0.7298 0.0461 14316TIP3 H197571 0.394 5.192 8.729 -1.2697 -2.0389 1.2526 14316TIP3 H297572 0.273 5.250 8.800 -1.1499 0.8795 -0.7265 14317TIP3 OH297573 9.050 5.980 10.401 -0.3360 0.8486 0.0728 14317TIP3 H197574 9.008 6.030 10.471 1.5294 1.6872 0.6620 14317TIP3 H297575 9.037 6.033 10.322 -0.2092 1.2207 0.2973 14318TIP3 OH297576 7.732 1.806 11.860 0.2076 -0.1750 0.3316 14318TIP3 H197577 7.668 1.781 11.927 -1.9290 1.5798 -0.9358 14318TIP3 H297578 7.788 1.870 11.905 -1.3304 1.1465 0.4590 14319TIP3 OH297579 5.673 10.865 11.424 -0.0783 -0.3372 -0.0897 14319TIP3 H197580 5.634 10.833 11.506 -0.7498 -0.3968 -0.4267 14319TIP3 H297581 5.709 10.951 11.447 2.2869 -1.4896 0.9895 14320TIP3 OH297582 2.430 9.112 12.348 0.1792 -0.2350 0.1675 14320TIP3 H197583 2.522 9.107 12.324 -0.0817 -2.8664 -0.5490 14320TIP3 H297584 2.420 9.048 12.418 -0.8811 0.9783 1.1911 14321TIP3 OH297585 11.145 1.851 13.507 0.1133 -0.4171 -0.1496 14321TIP3 H197586 11.116 1.877 13.594 0.3116 0.0548 -0.2236 14321TIP3 H297587 11.211 1.783 13.523 0.3619 -0.1227 0.0772 14322TIP3 OH297588 5.249 0.838 8.995 0.9331 -0.3373 -0.4529 14322TIP3 H197589 5.262 0.847 8.901 2.0784 -0.2739 -0.3036 14322TIP3 H297590 5.207 0.919 9.022 -0.3147 -0.7574 -1.0469 14323TIP3 OH297591 9.654 7.653 14.689 -0.1753 0.4053 -0.2108 14323TIP3 H197592 9.636 7.679 14.779 -1.2876 1.3247 -0.6644 14323TIP3 H297593 9.688 7.564 14.695 -3.1013 -0.7717 0.9471 14324TIP3 OH297594 2.107 9.598 10.205 -0.0880 -0.3102 -0.6185 14324TIP3 H197595 2.186 9.559 10.169 -0.9640 -1.5977 -1.2141 14324TIP3 H297596 2.101 9.684 10.164 0.6698 -0.4470 -1.0220 14325TIP3 OH297597 3.436 8.182 8.625 -0.3004 -0.4851 0.0497 14325TIP3 H197598 3.443 8.188 8.529 -0.5640 0.2822 0.0738 14325TIP3 H297599 3.349 8.217 8.645 0.7832 1.9686 0.7869 14326TIP3 OH297600 0.380 6.159 12.575 -0.0844 0.4899 -0.0263 14326TIP3 H197601 0.303 6.211 12.550 -0.0810 1.1524 1.2450 14326TIP3 H297602 0.421 6.210 12.645 -0.5754 -1.6496 1.9297 14327TIP3 OH297603 4.774 5.563 10.028 -0.8232 0.5102 0.2933 14327TIP3 H197604 4.751 5.603 9.944 1.8726 0.6222 -0.5038 14327TIP3 H297605 4.740 5.474 10.022 0.2939 0.1331 -1.4813 14328TIP3 OH297606 7.399 8.388 11.090 0.1880 0.3024 0.2357 14328TIP3 H197607 7.330 8.336 11.130 -1.5496 1.2710 -1.3405 14328TIP3 H297608 7.446 8.427 11.164 -0.0378 -1.4834 1.3740 14329TIP3 OH297609 8.136 7.755 8.174 0.0334 0.8711 -0.6766 14329TIP3 H197610 8.197 7.681 8.171 0.4320 1.2401 -3.0866 14329TIP3 H297611 8.187 7.827 8.211 0.4325 0.6473 -0.7950 14330TIP3 OH297612 8.707 0.762 13.206 0.2424 0.0082 0.1300 14330TIP3 H197613 8.699 0.719 13.121 1.6761 0.5061 -0.2811 14330TIP3 H297614 8.672 0.850 13.192 -0.2644 -0.1615 0.2852 14331TIP3 OH297615 7.412 2.664 9.785 0.1495 0.3666 -0.0091 14331TIP3 H197616 7.386 2.615 9.707 -0.6397 0.4699 0.1779 14331TIP3 H297617 7.483 2.721 9.756 -0.4025 0.6877 -0.7537 14332TIP3 OH297618 11.302 10.734 12.236 -0.1302 -0.1893 -0.1541 14332TIP3 H197619 11.317 10.649 12.278 -2.3782 -0.4888 0.1706 14332TIP3 H297620 11.389 10.774 12.230 0.7518 -1.7919 1.2228 14333TIP3 OH297621 4.976 2.510 13.115 -0.1383 -0.2816 0.4787 14333TIP3 H197622 4.938 2.539 13.198 -0.3136 -0.3311 0.4148 14333TIP3 H297623 4.919 2.547 13.048 -1.3518 -2.1409 0.4272 14334TIP3 OH297624 5.293 0.861 14.190 -0.3990 -0.1316 0.3387 14334TIP3 H197625 5.377 0.878 14.145 -1.0709 -0.4334 -1.0888 14334TIP3 H297626 5.314 0.796 14.257 0.3751 -0.8479 -0.5630 14335TIP3 OH297627 11.222 10.877 8.828 0.0202 -0.0849 0.1296 14335TIP3 H197628 11.289 10.937 8.794 0.1578 0.2492 0.9623 14335TIP3 H297629 11.140 10.909 8.790 0.0687 0.7627 0.7203 14336TIP3 OH297630 3.146 0.202 13.010 0.4942 0.1506 -0.2862 14336TIP3 H197631 3.164 0.110 13.029 2.3229 0.6651 0.6746 14336TIP3 H297632 3.212 0.227 12.945 1.4592 1.3319 1.0968 14337TIP3 OH297633 11.060 9.145 13.217 0.4440 0.3567 0.3498 14337TIP3 H197634 11.099 9.087 13.283 -2.5062 -0.7904 1.2605 14337TIP3 H297635 11.114 9.132 13.140 1.0137 -2.2671 1.0651 14338TIP3 OH297636 4.185 8.637 11.845 -0.2561 0.1851 -0.1617 14338TIP3 H197637 4.192 8.542 11.834 0.4049 0.3100 -0.8948 14338TIP3 H297638 4.259 8.672 11.798 -0.5976 1.0888 -0.0442 14339TIP3 OH297639 4.287 6.895 11.427 0.0781 0.8615 -0.4111 14339TIP3 H197640 4.276 6.869 11.518 -1.2614 0.1836 -0.7284 14339TIP3 H297641 4.365 6.849 11.397 0.4578 0.9985 0.3538 14340TIP3 OH297642 6.080 6.173 12.313 0.4100 -0.3399 -0.2586 14340TIP3 H197643 6.123 6.094 12.346 -1.4292 -1.2659 0.0491 14340TIP3 H297644 5.987 6.151 12.310 -0.2184 1.9312 0.1465 14341TIP3 OH297645 3.050 11.302 9.431 -0.0097 -0.1091 0.2671 14341TIP3 H197646 3.112 11.288 9.359 -0.4071 0.6632 -0.2440 14341TIP3 H297647 3.094 11.366 9.488 -0.0980 0.0217 0.1904 14342TIP3 OH297648 2.682 7.851 12.570 -0.2750 -0.1713 0.3478 14342TIP3 H197649 2.655 7.763 12.597 1.0061 -0.5042 0.5778 14342TIP3 H297650 2.729 7.886 12.645 -0.3973 0.5535 0.0947 14343TIP3 OH297651 0.403 5.668 9.835 -0.4202 -0.5138 0.1125 14343TIP3 H197652 0.463 5.597 9.854 -0.2209 -0.2068 0.6768 14343TIP3 H297653 0.418 5.732 9.905 -1.3220 -0.3800 0.2089 14344TIP3 OH297654 6.653 9.200 10.379 -0.1690 -0.2267 -0.4692 14344TIP3 H197655 6.708 9.125 10.401 0.6246 0.1617 -1.0825 14344TIP3 H297656 6.646 9.250 10.460 -0.8618 -1.0456 -0.0078 14345TIP3 OH297657 6.844 7.644 11.402 -0.2089 -0.2800 0.0719 14345TIP3 H197658 6.858 7.602 11.317 1.4559 0.0663 0.1391 14345TIP3 H297659 6.917 7.613 11.456 -1.1828 -0.4005 1.3408 14346TIP3 OH297660 4.568 3.536 13.796 -0.7557 -0.3267 -0.2266 14346TIP3 H197661 4.658 3.503 13.805 -0.5853 0.7079 4.2468 14346TIP3 H297662 4.513 3.458 13.809 -0.4332 -0.4429 0.5106 14347TIP3 OH297663 2.767 4.913 8.497 0.3143 0.2570 0.5918 14347TIP3 H197664 2.806 5.000 8.498 1.6423 -0.3039 1.3799 14347TIP3 H297665 2.780 4.880 8.587 -1.4227 -0.2203 0.6974 14348TIP3 OH297666 10.642 9.987 10.908 -0.0755 0.0982 0.0421 14348TIP3 H197667 10.716 10.046 10.926 0.0025 0.0498 -0.1185 14348TIP3 H297668 10.649 9.918 10.974 0.3878 -0.2453 -0.3683 14349TIP3 OH297669 1.597 1.796 15.379 -0.1704 0.0283 -0.1425 14349TIP3 H197670 1.534 1.799 15.452 0.2457 -3.4493 0.5418 14349TIP3 H297671 1.544 1.771 15.303 0.2198 -2.9348 0.4412 14350TIP3 OH297672 9.996 5.646 8.592 -0.3399 0.1398 -0.2103 14350TIP3 H197673 9.903 5.665 8.596 -0.2747 0.4794 -0.3024 14350TIP3 H297674 10.029 5.667 8.679 -0.3886 -0.2040 -0.1056 14351TIP3 OH297675 1.419 4.253 9.693 0.3966 -0.1004 0.5002 14351TIP3 H197676 1.397 4.326 9.634 0.3689 -0.7575 -0.3247 14351TIP3 H297677 1.414 4.291 9.781 0.1116 0.8218 0.1016 14352TIP3 OH297678 11.117 5.420 14.412 -0.0692 -0.0247 0.1767 14352TIP3 H197679 11.063 5.492 14.379 2.5008 2.1592 0.4134 14352TIP3 H297680 11.154 5.380 14.333 0.6281 0.7033 0.1261 14353TIP3 OH297681 9.666 10.096 14.521 0.1273 0.5683 0.2493 14353TIP3 H197682 9.718 10.175 14.526 -1.3134 1.6268 -0.7167 14353TIP3 H297683 9.599 10.107 14.588 1.0443 -0.7566 1.4527 14354TIP3 OH297684 4.328 3.693 8.514 -0.1806 0.0133 0.5491 14354TIP3 H197685 4.391 3.759 8.545 0.2848 -0.1162 -0.1073 14354TIP3 H297686 4.291 3.731 8.435 1.8281 -1.4760 -1.2187 14355TIP3 OH297687 4.757 6.693 9.647 0.0885 0.2456 -0.0610 14355TIP3 H197688 4.823 6.759 9.623 -1.0548 1.4977 0.1525 14355TIP3 H297689 4.799 6.609 9.626 1.1983 1.0697 -1.2955 14356TIP3 OH297690 8.357 0.473 11.666 -0.0551 -0.0754 0.3055 14356TIP3 H197691 8.352 0.378 11.667 0.1294 -0.1035 -0.9255 14356TIP3 H297692 8.391 0.496 11.753 2.0890 -1.2843 -0.1470 14357TIP3 OH297693 2.637 4.841 7.909 -0.5375 0.6067 0.4510 14357TIP3 H197694 2.665 4.916 7.857 1.9882 0.3421 1.2971 14357TIP3 H297695 2.597 4.781 7.846 0.5158 1.1952 -0.8218 14358TIP3 OH297696 3.443 4.938 11.752 -0.4661 -0.0727 -0.1492 14358TIP3 H197697 3.365 4.935 11.697 -0.5310 -0.4393 -0.0345 14358TIP3 H297698 3.420 4.998 11.823 -0.1258 1.0007 -0.9147 14359TIP3 OH297699 9.756 9.603 11.962 0.4240 -0.1814 0.4272 14359TIP3 H197700 9.667 9.630 11.987 -0.6416 -0.2439 -2.8649 14359TIP3 H297701 9.751 9.508 11.954 0.5249 -0.1139 -0.5602 14360TIP3 OH297702 8.899 0.527 14.325 -0.6291 -0.6089 -0.7034 14360TIP3 H197703 8.933 0.509 14.237 -0.8751 -1.4019 -0.6465 14360TIP3 H297704 8.864 0.616 14.320 -0.5651 -0.6154 -1.3851 14361TIP3 OH297705 2.722 2.835 13.265 -0.3280 -0.0089 0.6977 14361TIP3 H197706 2.646 2.878 13.305 0.7997 1.2831 1.5785 14361TIP3 H297707 2.724 2.869 13.175 -1.3497 -0.8398 0.3475 14362TIP3 OH297708 5.381 9.957 13.050 -0.3379 0.0367 -0.0398 14362TIP3 H197709 5.380 9.898 12.975 0.1008 0.0074 -0.0276 14362TIP3 H297710 5.294 9.949 13.089 -0.4382 -0.2372 -0.3174 14363TIP3 OH297711 1.472 11.203 12.971 -0.3261 -0.2674 0.0367 14363TIP3 H197712 1.511 11.126 12.929 -0.3371 0.1543 -0.7591 14363TIP3 H297713 1.378 11.183 12.976 -0.4609 0.0766 -1.0134 14364TIP3 OH297714 2.553 11.210 9.347 -0.8194 -0.1541 0.4748 14364TIP3 H197715 2.465 11.227 9.380 -1.2079 1.7447 -1.3813 14364TIP3 H297716 2.554 11.248 9.259 1.0943 -2.3080 -0.5412 14365TIP3 OH297717 4.608 2.954 10.741 0.3228 0.2565 -0.1890 14365TIP3 H197718 4.690 2.907 10.756 0.7488 1.4679 1.6156 14365TIP3 H297719 4.599 3.012 10.817 -1.8618 0.6627 -0.6863 14366TIP3 OH297720 4.690 0.980 12.200 0.2296 0.6303 0.5268 14366TIP3 H197721 4.683 1.015 12.289 -2.5156 2.1105 -0.1558 14366TIP3 H297722 4.666 1.053 12.143 -2.6610 -1.4121 -1.1402 14367TIP3 OH297723 3.809 7.031 11.169 -0.5384 -0.2326 0.1415 14367TIP3 H197724 3.837 6.940 11.180 -0.8367 -0.3631 -0.1787 14367TIP3 H297725 3.729 7.026 11.116 0.9872 0.3571 -2.4367 14368TIP3 OH297726 3.106 8.788 12.612 0.1501 -0.0912 0.0019 14368TIP3 H197727 3.015 8.779 12.639 0.1218 0.4822 0.1058 14368TIP3 H297728 3.105 8.856 12.545 0.9984 2.9232 2.7985 14369TIP3 OH297729 0.590 6.231 8.345 0.0813 -0.1007 -0.1365 14369TIP3 H197730 0.662 6.194 8.396 -0.4518 0.2275 0.8905 14369TIP3 H297731 0.581 6.173 8.270 -0.2241 -1.6098 1.0201 14370TIP3 OH297732 1.661 3.279 12.320 0.2134 -0.4100 -0.0681 14370TIP3 H197733 1.596 3.336 12.278 0.1347 0.0144 0.5994 14370TIP3 H297734 1.731 3.270 12.256 0.5085 0.9401 0.0368 14371TIP3 OH297735 3.170 6.225 14.295 -0.2290 -0.5838 -0.6301 14371TIP3 H197736 3.078 6.228 14.324 -0.7991 0.0748 -2.3662 14371TIP3 H297737 3.188 6.314 14.266 1.4144 -0.3755 0.8481 14372TIP3 OH297738 3.899 0.842 10.521 0.8639 -0.9318 -0.2792 14372TIP3 H197739 3.812 0.805 10.535 -0.3143 1.3461 -1.1144 14372TIP3 H297740 3.918 0.826 10.428 0.7514 -0.3136 -0.4159 14373TIP3 OH297741 7.854 6.420 14.376 0.4650 0.2067 -0.1904 14373TIP3 H197742 7.779 6.409 14.318 1.4584 0.6490 -1.5912 14373TIP3 H297743 7.889 6.332 14.387 -1.0080 -0.2447 1.6083 14374TIP3 OH297744 6.215 3.725 11.173 0.4607 -0.1247 -0.1415 14374TIP3 H197745 6.276 3.799 11.176 -0.2941 0.5672 -1.1377 14374TIP3 H297746 6.241 3.676 11.095 -0.1108 0.0514 -0.4466 14375TIP3 OH297747 3.382 10.192 12.980 -0.0171 0.4960 -0.7234 14375TIP3 H197748 3.314 10.256 12.959 -0.3619 -0.0118 -1.1791 14375TIP3 H297749 3.462 10.244 12.988 -0.5883 1.2204 0.6628 14376TIP3 OH297750 6.008 3.577 12.521 -0.2457 0.0197 -0.0232 14376TIP3 H197751 6.011 3.536 12.435 0.8720 1.0180 -0.4845 14376TIP3 H297752 5.927 3.628 12.521 -0.5538 -0.4671 -0.2441 14377TIP3 OH297753 1.876 4.672 13.491 0.5227 0.0901 0.5217 14377TIP3 H197754 1.814 4.713 13.431 0.0704 -0.2946 0.7186 14377TIP3 H297755 1.941 4.631 13.434 1.5765 1.9536 0.3271 14378TIP3 OH297756 1.587 7.517 11.754 0.4265 -0.3870 -0.3594 14378TIP3 H197757 1.662 7.461 11.774 -0.1594 -1.4175 -0.9364 14378TIP3 H297758 1.524 7.458 11.713 -1.1809 0.2068 1.1393 14379TIP3 OH297759 8.613 10.859 9.903 0.2559 -0.3690 -0.0512 14379TIP3 H197760 8.569 10.918 9.842 1.5559 0.3677 -0.3066 14379TIP3 H297761 8.552 10.850 9.976 0.3784 1.9866 0.3921 14380TIP3 OH297762 5.118 11.530 14.604 0.8715 0.1017 -0.5771 14380TIP3 H197763 5.082 11.515 14.517 -0.2202 -2.1323 0.1876 14380TIP3 H297764 5.048 11.504 14.664 1.5439 1.7278 0.9898 14381TIP3 OH297765 4.388 7.319 12.836 -0.5583 -0.3654 0.2704 14381TIP3 H197766 4.439 7.255 12.885 -1.2951 -0.8093 0.4768 14381TIP3 H297767 4.451 7.358 12.775 0.0853 -0.6978 0.7058 14382TIP3 OH297768 7.091 4.044 9.207 0.2695 -0.0505 -0.5424 14382TIP3 H197769 7.141 3.967 9.235 0.0264 -1.2135 -3.0488 14382TIP3 H297770 7.020 4.052 9.270 -0.5329 -2.7894 -0.9926 14383TIP3 OH297771 7.434 5.250 10.241 0.2632 0.4347 0.0269 14383TIP3 H197772 7.374 5.316 10.207 -1.9889 -0.6669 1.6311 14383TIP3 H297773 7.413 5.171 10.192 1.1664 0.2644 -0.1050 14384TIP3 OH297774 2.334 10.234 13.517 0.2057 -0.0135 -0.3373 14384TIP3 H197775 2.417 10.213 13.560 0.7035 -1.6407 -1.9607 14384TIP3 H297776 2.298 10.148 13.493 -2.3733 0.5895 1.0018 14385TIP3 OH297777 8.716 6.954 9.209 0.6771 -0.2685 0.2895 14385TIP3 H197778 8.676 6.967 9.123 0.1677 -0.6245 0.4663 14385TIP3 H297779 8.774 6.879 9.197 0.1052 -0.7415 0.4112 14386TIP3 OH297780 10.181 7.188 8.494 0.1464 1.0571 0.2842 14386TIP3 H197781 10.099 7.214 8.453 0.7851 0.0816 -1.7605 14386TIP3 H297782 10.161 7.105 8.537 -0.5280 2.0851 2.0425 14387TIP3 OH297783 0.614 11.200 9.537 -0.1926 -0.2356 0.5020 14387TIP3 H197784 0.697 11.186 9.583 1.1264 1.7654 -1.0980 14387TIP3 H297785 0.554 11.231 9.605 0.9921 0.2928 1.3470 14388TIP3 OH297786 5.082 2.219 9.885 0.0766 0.6217 -0.1990 14388TIP3 H197787 5.132 2.244 9.807 -2.3620 1.0848 -1.7244 14388TIP3 H297788 5.035 2.299 9.910 1.2930 0.6835 2.2522 14389TIP3 OH297789 7.600 6.003 9.639 0.1034 -0.1790 0.2400 14389TIP3 H197790 7.597 6.067 9.569 0.1535 0.8251 1.1328 14389TIP3 H297791 7.685 5.960 9.629 1.1754 1.6381 1.1175 14390TIP3 OH297792 0.469 6.518 12.094 -0.2128 0.6221 0.3659 14390TIP3 H197793 0.468 6.423 12.082 2.8923 0.6363 -0.8601 14390TIP3 H297794 0.451 6.531 12.187 -0.1402 -1.1789 0.6659 14391TIP3 OH297795 10.129 3.164 13.092 0.5296 -0.0136 0.4095 14391TIP3 H197796 10.175 3.105 13.032 0.3928 -0.8518 1.1051 14391TIP3 H297797 10.040 3.167 13.057 1.3223 2.7003 -1.7489 14392TIP3 OH297798 9.358 10.087 12.585 0.6199 0.1330 -0.0720 14392TIP3 H197799 9.292 10.034 12.540 0.0786 -1.4382 2.3616 14392TIP3 H297800 9.391 10.146 12.518 -0.5285 -1.6197 -2.3356 14393TIP3 OH297801 8.655 10.495 8.000 0.0584 -0.0034 -0.3816 14393TIP3 H197802 8.679 10.575 7.954 -0.0299 1.2594 1.6571 14393TIP3 H297803 8.723 10.432 7.975 1.3234 1.3291 -0.4157 14394TIP3 OH297804 10.952 3.354 14.876 0.1316 0.0369 0.1099 14394TIP3 H197805 10.981 3.268 14.906 1.4151 0.7748 1.1390 14394TIP3 H297806 10.876 3.337 14.822 -0.3452 -1.6536 1.2454 14395TIP3 OH297807 4.648 5.036 11.600 -0.0824 0.0651 0.0756 14395TIP3 H197808 4.721 4.991 11.557 0.1419 0.2101 0.3042 14395TIP3 H297809 4.589 5.059 11.528 -0.3416 -0.8535 -0.0047 14396TIP3 OH297810 2.638 0.898 9.286 -0.8915 -0.2275 -0.0997 14396TIP3 H197811 2.638 0.802 9.295 -2.5638 -0.2570 -0.1414 14396TIP3 H297812 2.730 0.923 9.297 0.0438 -2.0658 -2.7665 14397TIP3 OH297813 2.736 11.284 13.888 0.3578 0.7809 0.2682 14397TIP3 H197814 2.683 11.295 13.967 -0.2881 0.9889 -0.1885 14397TIP3 H297815 2.691 11.336 13.821 0.9617 0.7007 -0.2107 14398TIP3 OH297816 10.248 4.579 13.407 -0.3820 -0.4293 0.5475 14398TIP3 H197817 10.171 4.635 13.402 -0.3989 -0.5475 -0.9800 14398TIP3 H297818 10.244 4.540 13.494 -1.7805 -0.0611 0.6693 14399TIP3 OH297819 5.152 3.512 10.580 0.2175 0.3106 0.6639 14399TIP3 H197820 5.225 3.572 10.597 0.0875 0.8038 -0.3848 14399TIP3 H297821 5.169 3.479 10.491 0.3797 -1.3604 1.2793 14400TIP3 OH297822 8.041 0.215 13.694 -0.5301 0.4392 0.1871 14400TIP3 H197823 8.123 0.231 13.741 -0.5238 4.2862 -0.7763 14400TIP3 H297824 8.069 0.180 13.609 -0.1592 -1.0485 0.8881 14401TIP3 OH297825 7.836 10.636 10.802 0.2323 -0.1762 -0.5730 14401TIP3 H197826 7.886 10.706 10.843 -0.4535 0.5054 -0.8773 14401TIP3 H297827 7.755 10.678 10.773 0.1682 -0.9077 -1.5145 14402TIP3 OH297828 1.147 0.670 11.774 0.6325 0.3814 -0.1911 14402TIP3 H197829 1.152 0.765 11.771 -1.0524 0.4887 -0.6427 14402TIP3 H297830 1.056 0.651 11.796 0.1007 -1.1161 -3.1085 14403TIP3 OH297831 7.083 1.959 12.501 0.2360 0.2673 0.1441 14403TIP3 H197832 7.007 2.017 12.511 -0.4316 -0.2407 -1.5867 14403TIP3 H297833 7.074 1.895 12.572 -1.5921 -0.4203 -0.6477 14404TIP3 OH297834 5.513 2.261 9.189 0.2600 -0.3959 0.6898 14404TIP3 H197835 5.543 2.340 9.142 0.4116 -0.4533 0.6883 14404TIP3 H297836 5.564 2.261 9.270 0.7872 -0.8786 0.3678 14405TIP3 OH297837 0.346 5.847 12.563 -0.0712 0.1530 -0.1720 14405TIP3 H197838 0.289 5.859 12.486 -0.4972 3.1102 0.5061 14405TIP3 H297839 0.290 5.867 12.638 0.3318 -2.6962 1.0444 14406TIP3 OH297840 5.564 5.641 9.045 -0.0621 -0.4665 0.7717 14406TIP3 H197841 5.498 5.596 9.098 -0.2000 -0.6417 0.4594 14406TIP3 H297842 5.514 5.710 9.000 -0.2667 -1.2797 -0.3028 14407TIP3 OH297843 10.141 7.177 11.687 0.0260 -0.2171 0.0157 14407TIP3 H197844 10.198 7.227 11.628 0.1272 -0.8978 -0.4835 14407TIP3 H297845 10.201 7.120 11.735 -0.1964 -0.7285 -0.3019 14408TIP3 OH297846 8.869 10.891 11.487 -0.2526 -0.0034 0.6673 14408TIP3 H197847 8.847 10.861 11.575 -0.4564 0.0903 0.6492 14408TIP3 H297848 8.786 10.920 11.450 -0.3886 -1.1686 0.0003 14409TIP3 OH297849 4.564 2.683 11.326 0.1492 0.4946 0.1844 14409TIP3 H197850 4.608 2.666 11.242 -0.6258 0.9154 -0.3215 14409TIP3 H297851 4.532 2.597 11.354 -2.2147 0.7267 -1.4836 14410TIP3 OH297852 10.587 10.103 7.598 -0.3134 0.6458 0.7825 14410TIP3 H197853 10.609 10.028 7.653 -0.2847 -0.5260 -0.7240 14410TIP3 H297854 10.497 10.124 7.621 -0.6997 -0.5858 0.4796 14411TIP3 OH297855 8.394 7.089 9.127 -0.1339 -0.5190 0.4860 14411TIP3 H197856 8.478 7.056 9.095 0.0495 0.3017 0.1013 14411TIP3 H297857 8.415 7.171 9.172 -0.5298 -1.0962 1.8008 14412TIP3 OH297858 9.664 9.870 15.097 0.6629 -0.0360 0.1802 14412TIP3 H197859 9.754 9.863 15.129 1.3187 0.2805 -1.5141 14412TIP3 H297860 9.623 9.788 15.125 2.2868 -1.4763 -1.4094 14413TIP3 OH297861 9.936 6.234 13.634 0.3781 -0.5398 0.4227 14413TIP3 H197862 10.002 6.241 13.565 -0.1063 0.6169 0.0639 14413TIP3 H297863 9.853 6.229 13.588 0.1021 -0.5585 0.9120 14414TIP3 OH297864 7.151 4.595 12.676 0.0257 -0.3726 0.0652 14414TIP3 H197865 7.217 4.538 12.636 -0.1343 0.2587 -1.1384 14414TIP3 H297866 7.077 4.538 12.694 0.3850 -0.8122 0.1769 14415TIP3 OH297867 6.961 5.223 9.439 0.4122 0.1583 0.3259 14415TIP3 H197868 6.877 5.233 9.482 -1.6598 -2.5726 -2.6143 14415TIP3 H297869 7.014 5.172 9.502 -1.7855 -2.0096 0.5645 14416TIP3 OH297870 5.912 7.939 13.626 0.1894 -0.5781 -0.3260 14416TIP3 H197871 5.954 7.879 13.688 1.6411 2.3264 1.7073 14416TIP3 H297872 5.818 7.930 13.645 0.5398 -0.5268 1.6534 14417TIP3 OH297873 1.745 3.532 7.385 0.8161 0.0392 -0.3690 14417TIP3 H197874 1.667 3.524 7.440 0.7807 0.1443 -0.4035 14417TIP3 H297875 1.729 3.473 7.312 0.6059 0.3388 -0.5643 14418TIP3 OH297876 9.716 9.592 12.364 0.0156 -0.6248 -0.0175 14418TIP3 H197877 9.654 9.520 12.360 2.0985 -2.5029 -0.1540 14418TIP3 H297878 9.755 9.596 12.277 -0.2233 0.8891 -0.0950 14419TIP3 OH297879 1.277 2.273 13.065 0.3184 -0.5178 0.5994 14419TIP3 H197880 1.349 2.234 13.114 0.8290 0.2932 0.5050 14419TIP3 H297881 1.242 2.201 13.012 -0.0023 -1.3189 1.8467 14420TIP3 OH297882 10.158 7.582 12.166 -0.5504 -0.3609 0.2074 14420TIP3 H197883 10.227 7.599 12.102 -0.6502 1.0462 0.4612 14420TIP3 H297884 10.097 7.524 12.120 -1.5978 2.0853 -1.6629 14421TIP3 OH297885 8.738 7.986 2.903 -0.2441 0.3431 -0.6034 14421TIP3 H197886 8.646 7.976 2.929 0.0570 1.3573 0.9536 14421TIP3 H297887 8.768 8.063 2.951 1.9756 -1.1029 0.4808 14422TIP3 OH297888 7.167 6.744 12.870 -0.0299 0.1472 0.0485 14422TIP3 H197889 7.111 6.713 12.799 -1.9103 0.1903 1.4389 14422TIP3 H297890 7.190 6.833 12.844 -0.3849 0.0359 -0.6871 14423TIP3 OH297891 1.552 10.667 11.735 -0.1585 -0.3323 0.0849 14423TIP3 H197892 1.591 10.753 11.750 0.7664 -0.5728 -0.8221 14423TIP3 H297893 1.627 10.610 11.714 -1.0569 -0.3550 -3.9215 14424TIP3 OH297894 8.567 7.591 9.042 0.0561 0.3735 0.0194 14424TIP3 H197895 8.488 7.645 9.048 -0.8599 -0.8187 -0.8929 14424TIP3 H297896 8.612 7.606 9.125 -1.8943 -0.0617 1.2304 14425TIP3 OH297897 3.161 1.811 13.626 0.0438 0.0533 0.3427 14425TIP3 H197898 3.205 1.854 13.700 1.5313 -0.2485 -0.3456 14425TIP3 H297899 3.232 1.785 13.567 -1.1154 0.4299 -1.2823 14426TIP3 OH297900 8.531 9.680 12.444 -0.5436 0.2796 0.1076 14426TIP3 H197901 8.601 9.724 12.492 -0.4574 -0.6375 0.8464 14426TIP3 H297902 8.555 9.692 12.352 -0.4753 1.6663 0.2844 14427TIP3 OH297903 0.592 8.117 0.084 0.0147 -0.3308 0.2802 14427TIP3 H197904 0.615 8.026 0.061 -0.8563 -0.5786 0.3681 14427TIP3 H297905 0.525 8.108 0.152 -0.8555 0.3738 -0.4783 14428TIP3 OH297906 2.889 7.899 10.974 -0.4271 0.1042 0.2498 14428TIP3 H197907 2.897 7.806 10.953 1.8392 0.4985 -0.9699 14428TIP3 H297908 2.881 7.901 11.070 2.3982 -1.2988 0.6357 14429TIP3 OH297909 6.419 1.586 8.373 -0.2991 0.0427 0.0706 14429TIP3 H197910 6.398 1.535 8.451 1.7364 -0.6087 0.2466 14429TIP3 H297911 6.377 1.671 8.387 -1.6932 -0.7602 0.8934 14430TIP3 OH297912 6.701 8.441 13.168 -0.3990 -0.0280 -0.0249 14430TIP3 H197913 6.659 8.355 13.163 1.9273 -1.2016 -0.9375 14430TIP3 H297914 6.631 8.503 13.147 -2.2935 -1.6071 1.2283 14431TIP3 OH297915 10.289 2.120 14.670 0.4558 -0.2678 -0.4673 14431TIP3 H197916 10.349 2.174 14.617 3.4701 -0.1878 2.6736 14431TIP3 H297917 10.267 2.175 14.745 -2.7951 -0.7628 -0.9139 14432TIP3 OH297918 5.976 9.138 10.614 0.5306 0.1821 0.0320 14432TIP3 H197919 6.002 9.051 10.647 -0.9793 -0.5863 -0.7005 14432TIP3 H297920 5.885 9.127 10.586 -0.9053 2.8682 3.0333 14433TIP3 OH297921 7.056 8.292 14.856 0.1450 0.2382 -0.0165 14433TIP3 H197922 7.001 8.254 14.788 -0.2735 -0.7944 0.8711 14433TIP3 H297923 7.143 8.257 14.840 0.1028 0.2082 -0.1755 14434TIP3 OH297924 3.754 10.034 13.964 -0.1043 -0.3484 -0.2644 14434TIP3 H197925 3.829 10.060 14.018 -1.4917 0.2003 1.5155 14434TIP3 H297926 3.744 10.106 13.902 0.7949 -0.4090 -0.4988 14435TIP3 OH297927 5.773 11.235 15.463 -0.7334 -0.1943 0.4188 14435TIP3 H197928 5.735 11.321 15.483 0.8672 0.5358 0.4598 14435TIP3 H297929 5.718 11.173 15.510 -1.2204 0.9053 1.3480 14436TIP3 OH297930 8.649 3.377 13.604 0.2753 -0.1810 -0.1636 14436TIP3 H197931 8.621 3.377 13.513 0.0382 1.8487 -0.1176 14436TIP3 H297932 8.707 3.300 13.611 1.3614 0.3653 -2.3319 14437TIP3 OH297933 5.344 1.409 3.388 0.9741 -0.3488 -0.1151 14437TIP3 H197934 5.308 1.345 3.449 -0.7273 -1.2616 -1.9859 14437TIP3 H297935 5.307 1.493 3.417 -2.4500 -1.1704 -1.6288 14438TIP3 OH297936 6.253 9.258 9.864 -0.5294 -0.3723 0.3488 14438TIP3 H197937 6.220 9.348 9.861 1.0766 0.2331 -2.3079 14438TIP3 H297938 6.175 9.204 9.871 -1.6000 1.1696 0.8985 14439TIP3 OH297939 5.056 7.655 12.889 0.2547 0.6964 0.3991 14439TIP3 H197940 5.052 7.645 12.794 0.3124 2.5755 0.1756 14439TIP3 H297941 5.076 7.567 12.921 3.9921 0.6354 -1.5302 14440TIP3 OH297942 0.299 10.928 13.291 -0.5607 0.6496 -0.6373 14440TIP3 H197943 0.289 10.971 13.206 1.6442 0.5758 -1.0095 14440TIP3 H297944 0.276 10.837 13.275 -3.7354 1.2676 -0.2158 14441TIP3 OH297945 7.842 8.606 13.391 -0.2114 0.1988 0.2723 14441TIP3 H197946 7.896 8.677 13.355 0.3540 0.1025 0.9237 14441TIP3 H297947 7.905 8.540 13.420 -0.7138 -1.9358 -2.8980 14442TIP3 OH297948 5.059 9.790 8.717 0.4172 -0.5464 -0.1295 14442TIP3 H197949 5.117 9.723 8.753 -0.9254 -0.8312 1.6644 14442TIP3 H297950 5.118 9.861 8.689 1.6320 -0.1048 3.0972 14443TIP3 OH297951 1.081 5.119 10.135 0.1742 0.4534 0.3760 14443TIP3 H197952 1.004 5.160 10.095 1.3429 2.1613 -0.2376 14443TIP3 H297953 1.113 5.183 10.197 0.2520 -0.8853 1.7723 14444TIP3 OH297954 1.680 5.794 10.878 0.2293 0.3012 -0.5629 14444TIP3 H197955 1.719 5.811 10.963 0.8412 0.9238 -0.9523 14444TIP3 H297956 1.673 5.881 10.837 -2.2083 0.3140 -0.2460 14445TIP3 OH297957 5.122 9.500 9.688 0.5117 0.6059 0.1148 14445TIP3 H197958 5.200 9.549 9.714 0.8598 -0.1645 0.5454 14445TIP3 H297959 5.066 9.566 9.647 0.5982 1.5466 1.4318 14446TIP3 OH297960 4.452 9.550 14.062 -0.2713 -0.3815 -0.5250 14446TIP3 H197961 4.453 9.549 13.966 -1.1595 -1.3187 -0.5455 14446TIP3 H297962 4.455 9.458 14.087 0.1406 -0.1389 0.3622 14447TIP3 OH297963 4.937 6.235 9.337 -1.0251 0.4056 -0.6785 14447TIP3 H197964 4.875 6.190 9.280 -0.4474 0.2313 -1.1710 14447TIP3 H297965 5.023 6.205 9.308 -0.6990 0.7593 -0.0955 14448TIP3 OH297966 2.348 0.961 8.862 -0.2775 0.2192 0.0794 14448TIP3 H197967 2.428 0.990 8.819 0.3420 -0.3805 0.8074 14448TIP3 H297968 2.373 0.947 8.953 -0.5762 -2.4671 -0.1951 14449TIP3 OH297969 0.854 3.395 14.637 -0.3807 0.0214 0.7199 14449TIP3 H197970 0.853 3.490 14.638 0.8762 0.0525 1.1206 14449TIP3 H297971 0.871 3.370 14.728 -2.0556 -0.6491 0.8958 14450TIP3 OH297972 11.530 3.632 8.102 0.2850 -0.0354 -0.1533 14450TIP3 H197973 11.622 3.621 8.127 -0.0580 0.5860 1.5718 14450TIP3 H297974 11.519 3.578 8.024 1.8581 -0.9514 0.2154 14451TIP3 OH297975 3.881 5.991 11.568 -0.0111 0.1642 -0.0335 14451TIP3 H197976 3.868 6.030 11.481 -0.3996 -0.3142 -0.1925 14451TIP3 H297977 3.795 5.994 11.609 -0.6178 -2.5857 -0.9098 14452TIP3 OH297978 5.417 1.855 11.472 0.1139 0.1933 0.1596 14452TIP3 H197979 5.396 1.769 11.507 -0.6139 0.3680 0.1687 14452TIP3 H297980 5.511 1.865 11.488 0.6159 -1.3538 -1.5255 14453TIP3 OH297981 11.024 8.307 8.564 0.3803 -0.1424 0.3485 14453TIP3 H197982 10.963 8.359 8.512 0.4675 0.6827 1.0452 14453TIP3 H297983 11.101 8.362 8.575 1.5127 -1.3727 -0.9650 14454TIP3 OH297984 10.530 3.503 9.439 -0.4699 -0.3417 0.5239 14454TIP3 H197985 10.456 3.442 9.437 -0.8083 -0.0458 2.3999 14454TIP3 H297986 10.573 3.487 9.523 -0.2638 1.6250 0.8541 14455TIP3 OH297987 8.767 8.386 13.240 -0.1676 -0.3641 0.5265 14455TIP3 H197988 8.724 8.374 13.155 -1.6933 -1.5055 1.4194 14455TIP3 H297989 8.823 8.463 13.227 -1.5162 0.4263 -1.0785 14456TIP3 OH297990 4.929 8.905 11.833 -0.0466 0.2832 0.0496 14456TIP3 H197991 4.939 8.819 11.792 2.4184 0.0922 0.8902 14456TIP3 H297992 4.835 8.924 11.827 -0.4593 -1.8706 -1.2927 14457TIP3 OH297993 3.641 7.803 10.736 -0.3435 -0.2318 -0.1847 14457TIP3 H197994 3.700 7.842 10.672 -0.6572 0.2467 -0.1844 14457TIP3 H297995 3.632 7.870 10.804 -0.2151 -0.6356 0.2387 14458TIP3 OH297996 3.372 2.801 8.520 -0.0982 0.3544 0.0441 14458TIP3 H197997 3.422 2.763 8.449 0.9047 1.4073 0.1468 14458TIP3 H297998 3.414 2.886 8.536 0.3776 -0.2594 2.5521 14459TIP3 OH297999 4.527 9.317 8.243 0.3104 -0.3967 -0.3473 14459TIP3 H198000 4.555 9.228 8.221 -0.8409 -0.7942 -0.2891 14459TIP3 H298001 4.521 9.317 8.339 1.5309 0.1452 -0.2493 14460TIP3 OH298002 1.720 6.103 10.344 0.2139 -0.5489 -0.5224 14460TIP3 H198003 1.763 6.100 10.429 1.5329 0.3921 -1.1087 14460TIP3 H298004 1.791 6.087 10.281 -0.5959 -0.5448 -1.4608 14461TIP3 OH298005 11.510 10.710 11.845 -0.1032 0.5686 -0.0812 14461TIP3 H198006 11.560 10.628 11.844 -0.6895 0.1804 1.1580 14461TIP3 H298007 11.523 10.746 11.757 1.4646 -0.0463 -0.1406 14462TIP3 OH298008 3.178 0.651 11.611 -0.1229 0.0898 -0.2346 14462TIP3 H198009 3.083 0.648 11.624 -0.0744 1.2767 0.4956 14462TIP3 H298010 3.211 0.572 11.654 -0.6662 0.2667 0.5155 14463TIP3 OH298011 10.838 4.430 10.352 -0.1966 -0.7866 0.4177 14463TIP3 H198012 10.927 4.449 10.382 -0.6158 0.0892 1.1525 14463TIP3 H298013 10.839 4.336 10.334 -0.1680 -1.7645 4.3807 14464TIP3 OH298014 1.243 8.658 8.026 -0.3114 -0.1301 0.1739 14464TIP3 H198015 1.282 8.730 8.075 1.4804 -1.2399 0.4644 14464TIP3 H298016 1.205 8.699 7.949 0.5630 1.1435 0.3900 14465TIP3 OH298017 5.523 6.760 8.337 0.2202 -0.7928 -0.0129 14465TIP3 H198018 5.448 6.737 8.282 0.2219 -0.7258 -0.0430 14465TIP3 H298019 5.492 6.834 8.390 -0.3693 -1.9690 1.3347 14466TIP3 OH298020 3.285 7.404 14.791 0.3899 0.2256 -0.0626 14466TIP3 H198021 3.231 7.479 14.814 0.5815 0.2234 0.4030 14466TIP3 H298022 3.308 7.418 14.699 -1.0755 -0.1897 -0.5193 14467TIP3 OH298023 3.089 7.622 12.245 -0.0862 0.5018 0.1947 14467TIP3 H198024 3.035 7.638 12.167 -1.4887 -2.0467 0.5265 14467TIP3 H298025 3.032 7.645 12.319 -0.6205 -1.6993 0.5341 14468TIP3 OH298026 11.080 0.935 11.971 -0.5290 -0.7075 -0.0871 14468TIP3 H198027 10.989 0.953 11.947 -0.4066 0.4324 0.2665 14468TIP3 H298028 11.119 1.021 11.983 1.1003 -1.1004 -1.9946 14469TIP3 OH298029 6.775 9.926 7.316 0.0565 0.2145 -0.1731 14469TIP3 H198030 6.778 9.986 7.241 -0.1609 -0.3092 -0.6128 14469TIP3 H298031 6.863 9.888 7.320 0.3503 0.9549 0.4353 14470TIP3 OH298032 5.220 4.627 14.132 -0.5342 0.6679 0.2243 14470TIP3 H198033 5.254 4.702 14.082 1.0819 -0.5827 -0.6562 14470TIP3 H298034 5.136 4.607 14.091 0.3064 0.2888 -1.4048 14471TIP3 OH298035 8.980 1.584 14.353 0.0914 -0.5007 -0.1254 14471TIP3 H198036 8.949 1.615 14.438 0.3872 1.7140 -0.7649 14471TIP3 H298037 8.903 1.546 14.312 -0.7846 1.0248 0.0237 14472TIP3 OH298038 7.786 6.806 14.708 -0.1483 0.1550 -0.1548 14472TIP3 H198039 7.691 6.800 14.716 -0.2776 -0.4145 -1.7249 14472TIP3 H298040 7.800 6.855 14.627 0.8377 -2.2983 -1.5871 14473TIP3 OH298041 8.182 10.798 11.347 -0.0669 0.0075 -0.1855 14473TIP3 H198042 8.128 10.875 11.333 -1.9128 -1.4035 -1.3526 14473TIP3 H298043 8.128 10.739 11.399 1.4738 -0.3786 1.0685 14474TIP3 OH298044 8.572 4.835 14.955 -0.1505 0.0596 -0.0647 14474TIP3 H198045 8.607 4.801 14.872 -1.2087 -0.5536 -0.2793 14474TIP3 H298046 8.564 4.758 15.010 2.0908 0.6661 1.2464 14475TIP3 OH298047 9.510 1.112 10.044 -0.2132 0.1278 -0.0519 14475TIP3 H198048 9.430 1.162 10.027 -0.5257 -0.6210 -0.8668 14475TIP3 H298049 9.479 1.028 10.078 0.3444 0.9742 2.8354 14476TIP3 OH298050 6.837 5.284 10.877 0.4643 -0.3074 0.8520 14476TIP3 H198051 6.905 5.285 10.944 0.7415 0.8448 0.5642 14476TIP3 H298052 6.882 5.306 10.796 -0.1957 0.2113 0.6108 14477TIP3 OH298053 7.839 1.005 10.071 -0.3214 -0.0688 0.0853 14477TIP3 H198054 7.892 1.074 10.111 -3.7736 1.8494 1.8024 14477TIP3 H298055 7.768 0.991 10.133 -0.5819 -4.2660 -0.8989 14478TIP3 OH298056 0.582 7.059 8.860 0.5045 -0.1507 -0.1543 14478TIP3 H198057 0.537 7.123 8.806 -1.1365 -2.2342 -1.4328 14478TIP3 H298058 0.665 7.043 8.815 0.0063 -0.4288 -1.0013 14479TIP3 OH298059 11.395 4.999 10.576 0.0862 -0.5485 -0.1086 14479TIP3 H198060 11.387 5.089 10.608 -1.3340 -0.8332 0.3852 14479TIP3 H298061 11.376 4.945 10.653 -0.7404 -1.2587 -0.7900 14480TIP3 OH298062 4.706 3.947 10.822 -0.3522 -0.1190 -0.3837 14480TIP3 H198063 4.643 3.979 10.886 -0.8185 -2.4830 0.4698 14480TIP3 H298064 4.735 3.863 10.858 1.5073 -0.2070 -1.9336 14481TIP3 OH298065 6.032 4.200 8.431 -0.1110 -0.2325 0.1920 14481TIP3 H198066 5.945 4.217 8.468 0.2444 -1.0981 1.5017 14481TIP3 H298067 6.020 4.123 8.376 -0.1449 -0.4937 0.5584 14482TIP3 OH298068 7.544 8.679 7.919 0.6822 -0.3507 -0.9206 14482TIP3 H198069 7.496 8.714 7.845 -0.1329 -0.4049 -0.4238 14482TIP3 H298070 7.581 8.756 7.962 -1.8917 0.0875 0.7262 14483TIP3 OH298071 1.267 0.669 12.658 -0.3207 0.3631 -0.7250 14483TIP3 H198072 1.218 0.677 12.740 2.0396 -0.4575 0.8775 14483TIP3 H298073 1.268 0.576 12.639 0.9766 0.3020 -0.4486 14484TIP3 OH298074 5.426 5.357 10.798 0.6021 0.0303 0.0847 14484TIP3 H198075 5.332 5.368 10.781 0.1944 -1.7584 0.8886 14484TIP3 H298076 5.429 5.300 10.875 2.3607 0.1090 0.0996 14485TIP3 OH298077 4.882 1.102 10.886 -0.3506 0.3079 0.3019 14485TIP3 H198078 4.820 1.043 10.843 -0.3338 0.4494 0.0817 14485TIP3 H298079 4.839 1.128 10.967 -0.1286 -0.4452 0.6795 14486TIP3 OH298080 11.329 1.987 12.282 0.4521 0.4277 0.2779 14486TIP3 H198081 11.365 2.076 12.285 1.0322 0.1896 0.4385 14486TIP3 H298082 11.401 1.933 12.250 0.6419 -0.2580 1.7687 14487TIP3 OH298083 2.112 0.381 11.633 -0.6556 0.4241 0.1803 14487TIP3 H198084 2.136 0.331 11.711 -0.2144 -0.4362 -0.4852 14487TIP3 H298085 2.175 0.352 11.567 1.0266 3.3753 0.2880 14488TIP3 OH298086 1.589 10.464 10.038 0.0651 0.4652 -0.1261 14488TIP3 H198087 1.526 10.414 10.091 -2.6883 0.8610 -2.7463 14488TIP3 H298088 1.602 10.545 10.088 -1.4482 0.3194 0.5927 14489TIP3 OH298089 1.535 8.433 7.917 -0.0864 0.5974 -0.1865 14489TIP3 H198090 1.533 8.522 7.950 -1.5999 0.2730 0.6860 14489TIP3 H298091 1.573 8.440 7.830 0.3656 2.0037 0.1085 14490TIP3 OH298092 10.345 1.387 10.726 0.5205 -0.2832 0.2284 14490TIP3 H198093 10.249 1.378 10.719 0.6688 -0.7785 -2.4803 14490TIP3 H298094 10.358 1.479 10.749 -0.6205 -0.0512 0.0510 14491TIP3 OH298095 0.638 2.200 11.732 -0.3368 0.3628 -0.3490 14491TIP3 H198096 0.601 2.235 11.813 1.3587 1.8796 -0.1714 14491TIP3 H298097 0.606 2.261 11.664 -0.4298 0.0423 -0.5946 14492TIP3 OH298098 4.039 10.157 12.712 0.1538 -0.4165 0.1001 14492TIP3 H198099 3.988 10.086 12.751 1.9670 -1.7642 0.1374 14492TIP3 H298100 3.998 10.173 12.627 -0.2010 -1.6064 0.0328 14493TIP3 OH298101 6.260 11.008 8.419 -0.0409 -0.0745 0.2100 14493TIP3 H198102 6.232 11.049 8.501 0.3079 -0.4306 0.5109 14493TIP3 H298103 6.317 11.073 8.378 -0.1049 0.0485 0.3173 14494TIP3 OH298104 10.391 8.701 7.649 0.2433 -0.0816 -0.5460 14494TIP3 H198105 10.412 8.670 7.561 0.8789 1.3851 -0.9435 14494TIP3 H298106 10.323 8.768 7.635 1.9787 1.8655 -0.2270 14495TIP3 OH298107 11.017 7.215 10.855 -0.2341 -0.1356 -0.7203 14495TIP3 H198108 10.956 7.186 10.787 1.0731 -0.9052 -1.6202 14495TIP3 H298109 11.091 7.251 10.807 0.3030 0.1908 0.3210 14496TIP3 OH298110 2.063 6.794 12.577 -0.3476 0.3798 -0.1156 14496TIP3 H198111 2.125 6.832 12.515 -0.4971 -1.9513 -1.8165 14496TIP3 H298112 2.018 6.869 12.616 1.0253 1.9796 -1.4795 14497TIP3 OH298113 4.169 0.254 12.491 -0.1443 0.3281 -0.0551 14497TIP3 H198114 4.245 0.273 12.436 0.2839 -0.6246 0.1915 14497TIP3 H298115 4.177 0.313 12.565 -0.2944 1.0591 -0.6016 14498TIP3 OH298116 4.550 3.534 14.391 -0.4216 -0.2698 -0.2137 14498TIP3 H198117 4.518 3.524 14.301 0.6269 2.6220 -1.0002 14498TIP3 H298118 4.643 3.554 14.381 -0.2166 -0.2048 1.5586 14499TIP3 OH298119 8.960 4.961 7.817 -0.7014 -0.3368 -0.2785 14499TIP3 H198120 8.901 4.901 7.861 -0.6800 -1.0848 -1.2533 14499TIP3 H298121 8.965 4.929 7.727 1.4963 -0.5487 -0.1295 14500TIP3 OH298122 10.151 0.708 13.311 -0.5922 0.1589 -0.1872 14500TIP3 H198123 10.083 0.729 13.247 -1.2953 0.8266 0.7451 14500TIP3 H298124 10.126 0.758 13.389 -0.8894 -2.1944 1.3056 14501TIP3 OH298125 3.994 1.238 12.915 0.5279 0.3665 0.7322 14501TIP3 H198126 4.084 1.218 12.887 0.2348 -0.1162 0.1364 14501TIP3 H298127 3.978 1.326 12.880 0.2861 -0.0941 -0.3303 14502TIP3 OH298128 7.612 11.040 12.046 -0.4612 0.0764 -0.2446 14502TIP3 H198129 7.522 11.046 12.079 0.0407 0.1145 1.2145 14502TIP3 H298130 7.666 11.044 12.125 0.8037 -0.4604 -1.0563 14503TIP3 OH298131 1.665 8.409 8.325 0.7621 -0.5936 -0.3494 14503TIP3 H198132 1.616 8.443 8.250 -1.1372 -1.2308 0.5242 14503TIP3 H298133 1.717 8.483 8.356 -1.0757 0.7245 -0.2212 14504TIP3 OH298134 8.883 6.117 10.583 0.1656 -0.2961 -0.1607 14504TIP3 H198135 8.793 6.123 10.614 0.3483 0.0920 0.3064 14504TIP3 H298136 8.932 6.178 10.639 0.5114 0.3760 -1.1777 14505TIP3 OH298137 0.400 11.272 13.956 0.6690 -0.2902 0.5053 14505TIP3 H198138 0.333 11.312 14.011 1.5035 -1.6840 2.6637 14505TIP3 H298139 0.473 11.334 13.957 0.7288 -0.3650 1.1069 14506TIP3 OH298140 10.321 10.874 9.460 0.0154 -0.6605 -0.0655 14506TIP3 H198141 10.283 10.959 9.482 -0.8220 -1.3544 1.3510 14506TIP3 H298142 10.321 10.871 9.364 -1.2283 0.3850 -0.1225 14507TIP3 OH298143 8.088 2.287 9.791 -0.2271 0.7575 -0.2521 14507TIP3 H198144 8.095 2.270 9.697 -0.5275 0.9001 -0.3015 14507TIP3 H298145 8.023 2.224 9.823 -1.0097 1.4859 -0.3573 14508TIP3 OH298146 5.171 9.197 8.761 0.5128 0.1782 0.0421 14508TIP3 H198147 5.124 9.280 8.769 1.5408 0.7217 0.6041 14508TIP3 H298148 5.210 9.199 8.674 0.3209 0.1682 -0.0436 14509TIP3 OH298149 2.986 6.486 8.126 -0.6707 0.5509 -0.1449 14509TIP3 H198150 2.973 6.562 8.184 -3.4408 0.6243 -0.6986 14509TIP3 H298151 2.908 6.432 8.140 -1.1194 0.2314 -3.2536 14510TIP3 OH298152 9.797 0.503 7.342 -0.1044 0.2255 -0.5556 14510TIP3 H198153 9.715 0.477 7.300 -0.4276 0.3398 -0.0044 14510TIP3 H298154 9.774 0.516 7.434 0.6766 -0.4201 -0.2526 14511TIP3 OH298155 10.515 6.115 10.656 0.4404 0.0407 0.2909 14511TIP3 H198156 10.595 6.095 10.704 0.3006 2.5143 1.7163 14511TIP3 H298157 10.544 6.141 10.569 0.8066 -2.9853 -0.6020 14512TIP3 OH298158 8.949 10.388 13.281 -0.3547 -0.1460 0.0762 14512TIP3 H198159 8.958 10.463 13.221 -0.2481 -0.4818 -0.3353 14512TIP3 H298160 9.032 10.341 13.272 -0.7113 -0.7212 -0.2365 14513TIP3 OH298161 5.796 4.589 8.649 -0.2724 0.3133 0.0656 14513TIP3 H198162 5.727 4.582 8.582 -0.6551 -0.2297 0.4983 14513TIP3 H298163 5.846 4.666 8.624 0.2054 -0.4241 -1.4212 14514TIP3 OH298164 1.860 9.746 7.353 0.4872 -0.0833 0.0023 14514TIP3 H198165 1.818 9.818 7.400 -1.5866 -0.2923 -1.3928 14514TIP3 H298166 1.935 9.786 7.309 0.6992 0.7174 1.0492 14515TIP3 OH298167 6.970 4.185 8.868 -0.4184 -0.1904 -0.5664 14515TIP3 H198168 6.940 4.223 8.785 -0.6138 -0.5694 -0.6731 14515TIP3 H298169 7.055 4.147 8.848 0.1001 0.7870 -0.2930 14516TIP3 OH298170 4.563 2.877 11.764 0.0575 -0.5768 0.5399 14516TIP3 H198171 4.638 2.884 11.705 -0.7699 0.5575 -0.4317 14516TIP3 H298172 4.553 2.783 11.780 0.0727 -0.9604 -1.4698 14517TIP3 OH298173 9.129 3.376 12.714 -0.0727 -0.2825 0.5283 14517TIP3 H198174 9.038 3.402 12.701 0.2589 2.0379 2.2604 14517TIP3 H298175 9.126 3.316 12.789 -0.2012 -0.1912 0.5978 14518TIP3 OH298176 10.414 5.401 13.083 0.4089 -0.1722 0.6645 14518TIP3 H198177 10.329 5.431 13.050 0.7577 0.9622 0.7290 14518TIP3 H298178 10.447 5.342 13.015 0.8058 1.5722 -0.7635 14519TIP3 OH298179 7.713 6.879 8.800 -0.6942 -0.1543 0.2012 14519TIP3 H198180 7.715 6.786 8.779 -0.8766 -0.6919 2.2718 14519TIP3 H298181 7.620 6.902 8.800 -0.6579 -0.0150 -0.1804 14520TIP3 OH298182 0.970 1.028 12.112 -0.1185 0.2216 0.6233 14520TIP3 H198183 0.971 1.115 12.074 1.8496 -0.2279 -0.4816 14520TIP3 H298184 0.920 0.975 12.049 2.2251 -0.2860 -0.9486 14521TIP3 OH298185 7.915 9.078 12.149 -0.0459 0.1778 0.3939 14521TIP3 H198186 7.885 8.990 12.129 -1.6889 0.6411 0.6820 14521TIP3 H298187 7.988 9.065 12.210 -0.3356 -0.9718 0.5164 14522TIP3 OH298188 4.730 11.447 11.728 0.3603 0.2836 0.2764 14522TIP3 H198189 4.790 11.493 11.670 1.3458 -0.0438 1.0075 14522TIP3 H298190 4.779 11.371 11.759 -0.0724 0.5245 1.6544 14523TIP3 OH298191 11.476 6.945 12.633 0.1861 -0.4417 -0.0254 14523TIP3 H198192 11.520 7.030 12.634 0.0285 -0.3460 -0.7318 14523TIP3 H298193 11.489 6.913 12.543 -0.0475 -1.0109 0.1409 14524TIP3 OH298194 2.374 5.235 14.201 -0.2563 -0.8880 0.0553 14524TIP3 H198195 2.297 5.286 14.178 1.3693 1.5203 -0.4085 14524TIP3 H298196 2.436 5.250 14.129 1.4164 -0.9934 1.3884 14525TIP3 OH298197 0.740 0.498 11.211 0.2696 -0.2219 0.2809 14525TIP3 H198198 0.836 0.497 11.209 0.3210 1.6708 -0.2366 14525TIP3 H298199 0.715 0.515 11.120 -0.5142 0.2608 0.5794 14526TIP3 OH298200 8.018 0.389 12.498 -0.2696 0.3419 0.7566 14526TIP3 H198201 7.928 0.377 12.528 -0.8789 1.0569 -0.7054 14526TIP3 H298202 8.010 0.440 12.418 1.3043 -1.1578 -0.4250 14527TIP3 OH298203 10.941 0.188 8.931 0.0353 -0.4052 0.3564 14527TIP3 H198204 10.916 0.133 8.858 0.7505 -3.1183 2.0141 14527TIP3 H298205 10.919 0.137 9.009 -1.2469 2.5803 2.1298 14528TIP3 OH298206 5.117 3.485 11.316 -0.0304 -0.0887 -0.6836 14528TIP3 H198207 5.208 3.513 11.316 0.0505 -0.2242 1.5675 14528TIP3 H298208 5.076 3.535 11.245 1.5825 0.5901 -1.1656 14529TIP3 OH298209 8.174 8.051 13.416 0.1597 0.0109 0.2750 14529TIP3 H198210 8.235 8.048 13.489 0.7352 -1.6414 -0.2179 14529TIP3 H298211 8.105 7.990 13.440 -1.5345 2.0703 0.9557 14530TIP3 OH298212 5.691 1.404 11.661 -0.7604 -0.4249 0.0497 14530TIP3 H198213 5.659 1.371 11.745 -0.1365 0.4970 0.6679 14530TIP3 H298214 5.647 1.350 11.596 0.4757 -2.7502 1.0119 14531TIP3 OH298215 9.874 6.803 9.239 0.4793 0.4721 -0.9404 14531TIP3 H198216 9.795 6.752 9.219 0.9545 -1.7370 2.1530 14531TIP3 H298217 9.944 6.758 9.192 1.0965 -2.8305 2.6512 14532TIP3 OH298218 8.712 8.641 14.575 -0.0904 -0.0579 -0.2076 14532TIP3 H198219 8.636 8.679 14.531 -0.4173 -0.5697 -0.0918 14532TIP3 H298220 8.684 8.553 14.600 0.2393 0.0662 0.6397 14533TIP3 OH298221 5.833 2.400 9.770 0.2049 0.1076 -0.0553 14533TIP3 H198222 5.798 2.460 9.837 -1.5238 -0.5110 -0.3423 14533TIP3 H298223 5.921 2.433 9.752 -0.0585 1.5259 1.0327 14534TIP3 OH298224 3.794 3.132 8.955 0.1022 -0.2219 0.4519 14534TIP3 H198225 3.730 3.146 8.885 1.7031 1.6190 -0.7518 14534TIP3 H298226 3.743 3.134 9.036 -1.4571 0.3568 -0.5107 14535TIP3 OH298227 6.807 9.776 12.653 -0.4121 -0.1878 -0.0791 14535TIP3 H198228 6.873 9.723 12.697 0.4179 -0.3594 -1.4764 14535TIP3 H298229 6.814 9.863 12.692 -0.0660 -0.4730 0.4897 14536TIP3 OH298230 3.951 0.055 14.228 0.4184 -0.2984 0.2576 14536TIP3 H198231 3.876 0.107 14.257 0.9634 0.1476 0.9108 14536TIP3 H298232 3.933 -0.034 14.260 -0.8592 -0.7293 -1.4770 14537TIP3 OH298233 6.002 6.257 7.426 -0.1367 0.3336 -0.2909 14537TIP3 H198234 6.082 6.277 7.475 -0.5403 0.1847 0.4550 14537TIP3 H298235 5.978 6.169 7.454 1.0259 -0.8358 -2.7311 14538TIP3 OH298236 6.631 2.693 9.134 0.3219 -0.0326 -0.0186 14538TIP3 H198237 6.548 2.704 9.088 -0.6948 0.1226 1.7311 14538TIP3 H298238 6.663 2.607 9.107 -1.6211 -1.1483 1.0221 14539TIP3 OH298239 10.690 2.595 9.826 -0.2728 0.1044 0.2645 14539TIP3 H198240 10.714 2.539 9.900 1.1746 -0.5129 -0.6326 14539TIP3 H298241 10.691 2.536 9.751 2.0943 1.4379 -0.8455 14540TIP3 OH298242 7.825 4.215 11.350 -0.1951 -0.0097 -0.2152 14540TIP3 H198243 7.809 4.161 11.427 -1.5479 0.3095 -0.2315 14540TIP3 H298244 7.918 4.234 11.352 0.2947 -2.2555 -0.1726 14541TIP3 OH298245 0.445 9.197 13.370 0.3993 -0.3117 -0.2008 14541TIP3 H198246 0.540 9.193 13.385 0.2340 -0.6962 0.8341 14541TIP3 H298247 0.424 9.116 13.324 0.2575 -1.3963 1.6452 14542TIP3 OH298248 6.035 10.881 10.580 0.4333 0.3392 -0.5135 14542TIP3 H198249 5.981 10.959 10.567 0.6931 0.7737 0.8454 14542TIP3 H298250 6.125 10.912 10.578 0.5196 0.4229 1.7224 14543TIP3 OH298251 0.765 11.192 9.918 0.2102 -0.5775 -0.4795 14543TIP3 H198252 0.750 11.117 9.974 1.6789 -0.3775 0.2397 14543TIP3 H298253 0.758 11.268 9.976 0.6759 -0.2953 -0.7801 14544TIP3 OH298254 0.411 0.809 13.863 0.0577 0.1519 -0.3051 14544TIP3 H198255 0.408 0.844 13.952 -2.8043 2.1616 -1.0396 14544TIP3 H298256 0.471 0.868 13.816 -1.6187 1.7604 -0.5710 14545TIP3 OH298257 0.588 1.076 10.715 -0.1641 0.3134 -0.0309 14545TIP3 H198258 0.601 1.168 10.741 -2.1572 0.4074 0.8127 14545TIP3 H298259 0.664 1.056 10.661 1.2087 1.9278 1.1722 14546TIP3 OH298260 2.357 10.283 13.010 -0.5317 -0.3158 -0.1785 14546TIP3 H198261 2.406 10.211 13.051 -1.4209 -0.8877 -0.1066 14546TIP3 H298262 2.276 10.289 13.060 0.1274 1.7322 0.7711 14547TIP3 OH298263 2.996 0.833 13.486 -0.4769 -0.3409 0.5595 14547TIP3 H198264 3.080 0.840 13.532 0.2339 -1.2846 -0.5241 14547TIP3 H298265 2.958 0.921 13.491 0.5967 0.1146 1.0198 14548TIP3 OH298266 7.515 4.964 13.847 0.0967 -0.2709 0.5427 14548TIP3 H198267 7.526 5.059 13.856 1.7221 -0.3182 -0.4020 14548TIP3 H298268 7.431 4.954 13.803 -0.2712 0.7136 0.9888 14549TIP3 OH298269 9.518 9.578 13.335 -0.2303 0.1063 0.5428 14549TIP3 H198270 9.486 9.659 13.295 -0.5193 -0.1452 0.2605 14549TIP3 H298271 9.497 9.510 13.271 0.3947 -0.1354 0.5860 14550TIP3 OH298272 7.762 7.644 13.165 0.3736 -0.3572 -0.0698 14550TIP3 H198273 7.759 7.732 13.128 2.6836 0.1024 0.6821 14550TIP3 H298274 7.692 7.597 13.119 -1.1641 1.9140 -0.2319 14551TIP3 OH298275 7.667 4.208 9.202 0.3197 -0.3124 0.2494 14551TIP3 H198276 7.671 4.146 9.129 2.4593 -1.0885 0.9690 14551TIP3 H298277 7.575 4.208 9.229 -0.2170 -1.1256 -1.4732 14552TIP3 OH298278 4.954 0.727 10.956 -0.8697 0.8872 -0.5242 14552TIP3 H198279 4.873 0.676 10.964 -0.1627 -0.4429 -1.5573 14552TIP3 H298280 4.948 0.767 10.870 0.5898 -1.1386 -1.6473 14553TIP3 OH298281 3.428 6.656 11.942 0.0424 0.0336 -0.0693 14553TIP3 H198282 3.346 6.650 11.992 -1.9255 2.1604 -2.7543 14553TIP3 H298283 3.492 6.688 12.006 -1.9449 1.1029 1.5251 14554TIP3 OH298284 2.586 2.152 11.376 0.7755 -0.2237 -0.3288 14554TIP3 H198285 2.610 2.103 11.455 2.8793 0.8858 -0.2060 14554TIP3 H298286 2.608 2.093 11.304 1.2565 -0.2872 -0.1356 14555TIP3 OH298287 8.646 2.331 14.604 0.2894 0.0975 0.0680 14555TIP3 H198288 8.628 2.420 14.574 1.7217 0.2904 -0.2834 14555TIP3 H298289 8.576 2.313 14.667 -1.0688 0.7791 -1.1753 14556TIP3 OH298290 6.768 2.735 12.696 -0.4005 0.1160 0.0240 14556TIP3 H198291 6.859 2.719 12.724 -0.0567 0.2648 -0.9618 14556TIP3 H298292 6.720 2.750 12.778 0.8303 1.8934 0.4911 14557TIP3 OH298293 6.733 8.566 11.556 0.0343 0.1032 -0.5311 14557TIP3 H198294 6.797 8.544 11.488 -0.0530 1.3091 -1.0323 14557TIP3 H298295 6.687 8.643 11.522 2.0743 2.7350 2.1655 14558TIP3 OH298296 2.434 3.586 12.993 -0.4554 -0.4646 -0.0433 14558TIP3 H198297 2.517 3.587 13.041 -1.3766 -1.9583 1.6816 14558TIP3 H298298 2.389 3.507 13.024 -1.9069 -0.4993 -2.0416 14559TIP3 OH298299 8.869 9.866 13.124 0.3731 -0.4568 0.1939 14559TIP3 H198300 8.833 9.805 13.189 -0.5955 0.1276 0.2308 14559TIP3 H298301 8.917 9.930 13.176 1.3493 -1.1335 0.1592 14560TIP3 OH298302 3.326 10.388 10.753 -0.2864 -0.1255 -0.0492 14560TIP3 H198303 3.273 10.325 10.802 -0.3357 0.7775 1.0862 14560TIP3 H298304 3.354 10.452 10.818 0.3776 0.6310 -1.0504 14561TIP3 OH298305 5.321 7.833 9.905 0.3246 0.0951 0.0666 14561TIP3 H198306 5.259 7.761 9.915 0.2085 0.2208 0.2642 14561TIP3 H298307 5.386 7.801 9.843 -0.3500 0.2399 -0.7324 14562TIP3 OH298308 3.228 3.541 9.412 -0.3059 0.3460 0.1804 14562TIP3 H198309 3.223 3.549 9.507 -0.6620 0.2224 0.1744 14562TIP3 H298310 3.296 3.603 9.385 0.4425 -0.2735 0.6062 14563TIP3 OH298311 2.385 9.744 10.002 0.2112 0.4451 0.2036 14563TIP3 H198312 2.354 9.776 9.917 -1.5822 0.4917 0.8189 14563TIP3 H298313 2.360 9.651 10.002 0.3359 0.4131 0.6100 14564TIP3 OH298314 0.420 6.859 12.785 -0.1586 0.2835 -0.3380 14564TIP3 H198315 0.358 6.923 12.819 2.2963 1.8196 1.6055 14564TIP3 H298316 0.418 6.787 12.848 -0.9687 -0.3469 -1.0642 14565TIP3 OH298317 8.103 3.211 11.250 0.0561 0.0377 -0.0847 14565TIP3 H198318 8.196 3.231 11.254 -0.1012 0.8698 -0.3331 14565TIP3 H298319 8.073 3.217 11.341 0.3997 -1.0625 0.1109 14566TIP3 OH298320 4.971 3.887 8.082 -0.1762 -0.6521 -0.2614 14566TIP3 H198321 4.902 3.937 8.126 0.1422 -1.2868 0.9973 14566TIP3 H298322 4.933 3.801 8.067 0.2049 -0.8802 0.0703 14567TIP3 OH298323 5.938 8.638 11.735 -0.0176 -0.0032 0.2153 14567TIP3 H198324 6.015 8.621 11.680 -1.0659 -1.6258 -0.8427 14567TIP3 H298325 5.926 8.733 11.729 1.6176 0.2344 0.0503 14568TIP3 OH298326 2.968 5.736 12.989 0.0785 -0.2939 -0.3203 14568TIP3 H198327 2.920 5.663 12.950 0.1398 -0.0280 -0.8974 14568TIP3 H298328 2.974 5.802 12.919 0.7851 -0.0938 -0.0810 14569TIP3 OH298329 3.956 0.016 10.624 0.0028 -0.3342 0.2101 14569TIP3 H198330 3.920 -0.038 10.553 -3.4825 0.6217 1.0412 14569TIP3 H298331 4.008 0.082 10.579 -0.9003 -0.6320 -1.3813 14570TIP3 OH298332 4.769 8.652 11.331 -0.0254 0.2961 -0.1083 14570TIP3 H198333 4.749 8.669 11.423 0.3303 0.9723 -0.1469 14570TIP3 H298334 4.862 8.675 11.323 -0.4071 1.5962 -0.9505 14571TIP3 OH298335 6.234 6.105 10.950 -0.2477 -0.5521 0.0082 14571TIP3 H198336 6.199 6.128 11.036 0.8799 0.5367 0.2185 14571TIP3 H298337 6.328 6.122 10.958 0.0197 -1.3939 -1.1439 14572TIP3 OH298338 0.270 9.049 15.073 -0.3236 0.1188 0.7096 14572TIP3 H198339 0.312 9.061 14.988 0.5919 -0.6660 1.0428 14572TIP3 H298340 0.194 9.107 15.070 -0.2354 0.1915 -0.5950 14573TIP3 OH298341 3.680 5.832 10.925 -0.4438 0.7525 0.3284 14573TIP3 H198342 3.760 5.780 10.923 0.9010 2.6971 -1.1091 14573TIP3 H298343 3.609 5.769 10.917 0.9623 -0.9847 0.9869 14574TIP3 OH298344 6.854 8.451 12.308 0.0293 0.0365 0.7572 14574TIP3 H198345 6.903 8.507 12.248 -0.7186 -2.5918 -2.6225 14574TIP3 H298346 6.779 8.504 12.335 0.8093 1.5720 0.0420 14575TIP3 OH298347 5.858 0.493 9.530 0.0907 -0.0079 0.0292 14575TIP3 H198348 5.897 0.473 9.445 1.8949 -0.9431 1.0207 14575TIP3 H298349 5.864 0.589 9.537 1.8608 -0.0694 -0.0775 14576TIP3 OH298350 6.881 9.038 14.260 0.4467 0.2236 0.2204 14576TIP3 H198351 6.923 8.953 14.268 0.6824 0.4508 2.0607 14576TIP3 H298352 6.787 9.019 14.262 0.4824 0.0435 2.0180 14577TIP3 OH298353 9.482 0.617 14.720 -0.3532 -0.3612 -0.3268 14577TIP3 H198354 9.416 0.607 14.788 -0.2706 0.6261 -0.0951 14577TIP3 H298355 9.454 0.558 14.650 -2.5155 1.3621 -1.0156 14578TIP3 OH298356 5.255 5.989 12.250 0.2677 -0.2588 -0.1775 14578TIP3 H198357 5.318 5.979 12.179 1.4999 1.6710 0.5657 14578TIP3 H298358 5.274 5.917 12.309 -0.2670 -1.4436 -1.4086 14579TIP3 OH298359 5.217 9.561 12.095 0.2769 0.2243 -0.6555 14579TIP3 H198360 5.271 9.570 12.016 -1.7729 0.3822 -2.1255 14579TIP3 H298361 5.134 9.603 12.072 -0.4065 0.2624 1.6122 14580TIP3 OH298362 5.617 7.455 11.450 0.7454 0.1788 -0.2946 14580TIP3 H198363 5.648 7.366 11.434 0.9039 0.2661 -0.4818 14580TIP3 H298364 5.606 7.460 11.545 -1.7674 -0.8640 -0.4516 14581TIP3 OH298365 7.715 3.262 10.134 -0.4135 0.1233 -0.5959 14581TIP3 H198366 7.784 3.296 10.076 -0.8748 -0.4036 -1.4822 14581TIP3 H298367 7.762 3.210 10.199 -0.0255 -1.4433 -2.0430 14582TIP3 OH298368 3.281 5.649 10.795 -0.0056 -0.4501 -0.3898 14582TIP3 H198369 3.214 5.601 10.844 0.2110 -1.2025 -0.8262 14582TIP3 H298370 3.315 5.712 10.858 -0.4022 -0.7607 0.1460 14583TIP3 OH298371 0.995 3.301 9.283 0.0255 0.5899 0.0186 14583TIP3 H198372 1.017 3.228 9.225 -3.2352 -1.5477 1.1795 14583TIP3 H298373 1.067 3.305 9.345 -0.2617 -2.6403 0.7248 14584TIP3 OH298374 3.669 3.359 11.102 0.2577 0.8093 0.2779 14584TIP3 H198375 3.576 3.370 11.118 0.3118 0.0005 1.2856 14584TIP3 H298376 3.700 3.446 11.076 -0.0243 2.2573 4.0940 14585TIP3 OH298377 0.629 6.605 8.705 0.3066 -0.8168 -0.1211 14585TIP3 H198378 0.567 6.636 8.771 0.5108 0.1575 -0.3769 14585TIP3 H298379 0.606 6.654 8.626 0.6662 -1.2897 -0.5213 14586TIP3 OH298380 6.281 7.069 12.720 -0.3059 0.4831 -1.0254 14586TIP3 H198381 6.226 6.991 12.720 1.0113 -0.4812 -1.2050 14586TIP3 H298382 6.356 7.045 12.666 1.3319 0.9801 0.8981 14587TIP3 OH298383 1.657 9.912 12.912 -0.1008 -0.5368 -0.6250 14587TIP3 H198384 1.715 9.955 12.850 0.1699 1.0305 0.6670 14587TIP3 H298385 1.593 9.866 12.857 -0.8044 2.0450 -2.1328 14588TIP3 OH298386 0.927 1.806 12.099 -0.0368 0.3033 0.1417 14588TIP3 H198387 0.969 1.812 12.013 1.2491 -1.1019 0.6220 14588TIP3 H298388 0.981 1.743 12.147 -0.7135 1.0797 1.9974 14589TIP3 OH298389 9.035 2.748 12.392 0.3047 -0.2238 0.6877 14589TIP3 H198390 9.012 2.769 12.302 -1.4392 -0.1773 1.1021 14589TIP3 H298391 8.993 2.663 12.408 1.4956 -0.7486 1.1403 14590TIP3 OH298392 4.712 8.753 11.576 -0.4825 -0.4433 -0.5556 14590TIP3 H198393 4.791 8.715 11.616 -0.7217 -1.3183 -0.8931 14590TIP3 H298394 4.647 8.751 11.646 -0.3170 -0.0688 -0.3880 14591TIP3 OH298395 8.944 11.221 13.965 0.0430 0.4978 0.0232 14591TIP3 H198396 9.037 11.205 13.952 -0.1238 -0.0918 -0.5161 14591TIP3 H298397 8.905 11.133 13.968 -0.6923 0.7433 -1.3504 14592TIP3 OH298398 9.855 4.573 11.773 -0.1456 -0.5375 -0.0374 14592TIP3 H198399 9.803 4.578 11.692 -0.2142 -3.8593 -0.3269 14592TIP3 H298400 9.812 4.505 11.825 1.4429 -0.3335 1.6392 14593TIP3 OH298401 2.245 11.268 11.033 0.1812 -0.2397 0.5494 14593TIP3 H198402 2.318 11.267 11.095 0.3349 -1.2297 0.3761 14593TIP3 H298403 2.287 11.274 10.947 -0.0480 1.7432 0.5192 14594TIP3 OH298404 3.564 7.258 12.580 0.1129 -0.0174 -0.2564 14594TIP3 H198405 3.575 7.312 12.501 0.7370 1.0458 0.5310 14594TIP3 H298406 3.580 7.318 12.653 1.1070 -1.3307 0.6616 14595TIP3 OH298407 10.958 6.961 14.160 0.1597 0.4130 0.6018 14595TIP3 H198408 10.914 6.984 14.241 -0.5829 -1.3626 0.7400 14595TIP3 H298409 10.957 6.865 14.158 2.0530 0.3606 -0.4753 14596TIP3 OH298410 7.498 7.346 13.416 0.3169 0.0949 -0.1496 14596TIP3 H198411 7.498 7.297 13.333 -2.3223 0.0867 -0.2469 14596TIP3 H298412 7.474 7.435 13.391 -2.1552 -0.2553 0.6600 14597TIP3 OH298413 7.181 2.070 14.146 -1.0734 -0.0247 -0.1719 14597TIP3 H198414 7.247 2.125 14.103 -0.7004 -1.3366 -1.3424 14597TIP3 H298415 7.200 2.079 14.240 1.1571 -0.8254 -0.4986 14598TIP3 OH298416 6.024 7.373 12.086 0.2105 -0.3074 0.2191 14598TIP3 H198417 6.015 7.395 11.993 -0.9157 1.5911 0.7316 14598TIP3 H298418 6.038 7.457 12.130 0.9205 -1.1861 1.7773 14599TIP3 OH298419 10.295 0.613 13.724 0.1702 -0.1030 0.4144 14599TIP3 H198420 10.371 0.583 13.675 1.8196 -0.2638 2.9147 14599TIP3 H298421 10.245 0.533 13.742 0.0147 -0.1533 -0.2016 14600TIP3 OH298422 9.043 9.368 12.182 0.7581 -0.1529 0.0508 14600TIP3 H198423 9.092 9.329 12.255 0.2112 0.1761 0.6069 14600TIP3 H298424 9.039 9.299 12.116 0.1764 -0.9085 0.8513 14601TIP3 OH298425 5.809 9.474 10.462 -0.1191 -0.0223 -0.3294 14601TIP3 H198426 5.731 9.474 10.518 1.0723 -1.1340 1.4595 14601TIP3 H298427 5.822 9.383 10.439 1.2179 -0.0177 0.2976 14602TIP3 OH298428 7.890 8.992 10.582 0.1399 0.3254 0.4356 14602TIP3 H198429 7.927 9.070 10.541 -1.8302 1.9120 1.5156 14602TIP3 H298430 7.805 8.981 10.540 0.0829 -0.8223 0.8191 14603TIP3 OH298431 7.658 2.779 9.682 0.6678 0.3078 -0.4293 14603TIP3 H198432 7.732 2.734 9.643 -0.2755 0.6574 -2.7560 14603TIP3 H298433 7.594 2.789 9.611 -1.3609 0.5850 1.3107 14604TIP3 OH298434 10.616 1.162 9.289 -0.5650 0.0163 0.2947 14604TIP3 H198435 10.550 1.201 9.347 -0.7010 0.6912 -0.2893 14604TIP3 H298436 10.572 1.087 9.249 -0.1139 -1.1256 1.8654 14605TIP3 OH298437 1.471 7.586 12.000 -0.2051 0.4870 -0.1253 14605TIP3 H198438 1.537 7.620 12.061 0.2650 0.3648 -0.5496 14605TIP3 H298439 1.520 7.572 11.918 -0.4977 -0.7233 -0.1069 14606TIP3 OH298440 1.627 9.332 9.637 0.3089 0.1237 0.0177 14606TIP3 H198441 1.652 9.250 9.680 -1.5512 0.5509 2.0850 14606TIP3 H298442 1.708 9.383 9.634 1.2117 -1.2572 -0.1007 14607TIP3 OH298443 9.294 8.481 7.327 0.0592 0.7978 0.5151 14607TIP3 H198444 9.374 8.494 7.276 -0.5331 -0.6552 -0.8554 14607TIP3 H298445 9.317 8.415 7.392 0.4536 1.7044 1.3157 14608TIP3 OH298446 2.181 7.848 10.191 -0.2369 -0.4415 -0.4075 14608TIP3 H198447 2.092 7.828 10.221 -0.4750 1.2444 0.1177 14608TIP3 H298448 2.214 7.913 10.254 1.1769 -0.6569 -0.8850 14609TIP3 OH298449 6.846 3.059 8.419 -0.4976 0.0756 0.0744 14609TIP3 H198450 6.795 3.115 8.361 0.3700 0.1733 -0.6288 14609TIP3 H298451 6.925 3.039 8.368 -0.6563 -1.5371 0.4353 14610TIP3 OH298452 1.859 2.220 12.424 0.1818 -0.0604 -0.2896 14610TIP3 H198453 1.883 2.134 12.391 -0.0532 -0.7795 1.3226 14610TIP3 H298454 1.798 2.202 12.496 0.6692 1.4204 0.5344 14611TIP3 OH298455 3.153 0.430 12.006 0.0686 -0.1220 -0.5311 14611TIP3 H198456 3.139 0.351 11.953 1.5597 -1.9291 1.5866 14611TIP3 H298457 3.065 0.463 12.024 -0.6341 -1.7170 -0.8825 14612TIP3 OH298458 2.793 4.677 14.283 -0.5014 -0.1247 -0.5620 14612TIP3 H198459 2.873 4.637 14.249 -0.3571 0.5336 -1.0231 14612TIP3 H298460 2.727 4.609 14.276 -0.1007 -0.5039 -0.6757 14613TIP3 OH298461 10.378 6.431 9.647 -0.7923 -0.3197 0.0503 14613TIP3 H198462 10.419 6.511 9.679 -1.2446 -0.2883 0.5588 14613TIP3 H298463 10.393 6.432 9.552 1.6462 -1.0140 0.3677 14614TIP3 OH298464 2.438 8.449 14.077 -0.2903 -0.3295 -0.1385 14614TIP3 H198465 2.498 8.494 14.136 0.1383 1.6438 -1.9501 14614TIP3 H298466 2.351 8.480 14.102 -0.3637 -1.2518 0.8503 14615TIP3 OH298467 9.349 2.313 13.363 -0.1490 -0.1494 0.0077 14615TIP3 H198468 9.408 2.254 13.410 0.5539 0.2224 -0.4003 14615TIP3 H298469 9.353 2.395 13.413 0.6982 0.2897 -0.7378 14616TIP3 OH298470 1.457 4.930 9.262 -0.2782 0.4351 0.8366 14616TIP3 H198471 1.399 4.855 9.253 -0.8114 0.7002 1.8989 14616TIP3 H298472 1.536 4.905 9.214 -0.8097 -0.4024 0.3652 14617TIP3 OH298473 2.763 5.738 13.231 0.1172 0.4973 -0.0455 14617TIP3 H198474 2.817 5.702 13.161 -0.0073 -0.0371 0.1287 14617TIP3 H298475 2.747 5.664 13.290 -0.6445 0.6927 0.0074 14618TIP3 OH298476 3.956 5.062 9.468 0.6989 -0.2385 -0.0041 14618TIP3 H198477 3.916 4.978 9.448 -2.3544 0.4389 2.3324 14618TIP3 H298478 4.028 5.041 9.527 0.3203 -1.2739 0.1102 14619TIP3 OH298479 8.004 2.548 10.287 -0.2329 -0.1185 0.4872 14619TIP3 H198480 8.019 2.510 10.373 0.2336 -0.9679 0.0441 14619TIP3 H298481 7.930 2.607 10.299 0.9723 1.2059 1.8851 14620TIP3 OH298482 10.299 1.028 10.580 0.0267 -0.3119 0.0741 14620TIP3 H198483 10.238 1.090 10.620 0.1429 -0.0840 -0.0961 14620TIP3 H298484 10.266 1.015 10.491 0.9054 0.7828 -0.4445 14621TIP3 OH298485 3.181 8.874 12.342 0.0745 -0.2838 0.1509 14621TIP3 H198486 3.276 8.885 12.344 -0.0170 1.3667 -1.4041 14621TIP3 H298487 3.150 8.951 12.294 -1.9748 -1.2295 -0.1187 14622TIP3 OH298488 2.775 4.219 7.835 0.4056 0.4133 0.7248 14622TIP3 H198489 2.750 4.166 7.759 -0.8961 0.5813 1.0068 14622TIP3 H298490 2.747 4.307 7.812 1.1944 0.7093 0.8799 14623TIP3 OH298491 10.786 1.853 9.854 -0.4256 0.3610 -0.5468 14623TIP3 H198492 10.828 1.785 9.907 0.4095 -0.7615 -2.5403 14623TIP3 H298493 10.692 1.837 9.864 -0.2578 -0.4897 -0.2595 14624TIP3 OH298494 4.179 6.910 9.411 0.5882 0.6396 0.0382 14624TIP3 H198495 4.166 7.005 9.402 -3.0537 0.2991 0.1915 14624TIP3 H298496 4.130 6.873 9.338 -0.6259 -1.1813 1.7014 14625TIP3 OH298497 5.295 10.553 10.296 -0.4375 0.6748 -0.0041 14625TIP3 H198498 5.337 10.503 10.366 -1.6103 -1.7477 -0.9079 14625TIP3 H298499 5.204 10.562 10.324 -1.0920 -0.9154 -1.4233 14626TIP3 OH298500 0.345 9.057 13.614 -0.4887 0.2020 -0.6497 14626TIP3 H198501 0.401 9.094 13.545 0.0400 -0.3473 -0.5272 14626TIP3 H298502 0.292 8.991 13.568 0.9945 -1.3296 -0.2937 14627TIP3 OH298503 9.998 0.216 15.341 -0.0629 0.5498 -0.4148 14627TIP3 H198504 10.062 0.264 15.393 0.6427 0.2665 -0.9963 14627TIP3 H298505 9.992 0.130 15.382 -2.2440 1.4479 1.3782 14628TIP3 OH298506 7.241 3.674 10.436 -0.4357 -0.4772 0.2872 14628TIP3 H198507 7.304 3.646 10.502 -0.6337 1.9602 1.6268 14628TIP3 H298508 7.293 3.721 10.371 -0.7525 2.0551 1.6900 14629TIP3 OH298509 3.073 4.378 13.844 -0.7937 0.2103 0.0389 14629TIP3 H198510 3.132 4.380 13.769 -1.4146 -1.1508 -0.5277 14629TIP3 H298511 3.128 4.352 13.917 -0.5196 -0.2079 -0.3092 14630TIP3 OH298512 6.216 4.858 10.008 0.0682 -0.6048 -0.0507 14630TIP3 H198513 6.279 4.854 9.936 0.1150 -1.5766 0.0265 14630TIP3 H298514 6.173 4.773 10.006 0.4438 -0.8525 1.4116 14631TIP3 OH298515 8.406 3.592 10.793 -0.2243 -0.2208 -0.1457 14631TIP3 H198516 8.370 3.504 10.786 -1.0024 0.0706 0.0744 14631TIP3 H298517 8.352 3.635 10.859 0.8299 0.0967 0.5399 14632TIP3 OH298518 11.121 3.995 9.244 0.0157 -0.1446 -0.0272 14632TIP3 H198519 11.210 4.019 9.270 0.4707 -0.1644 -1.4894 14632TIP3 H298520 11.130 3.912 9.199 -0.6969 0.0054 -0.4640 14633TIP3 OH298521 4.104 4.400 9.240 0.3205 -0.3121 -0.4775 14633TIP3 H198522 4.060 4.353 9.310 -0.6181 -1.2726 -1.6617 14633TIP3 H298523 4.189 4.425 9.277 -0.4386 -0.0967 1.2240 14634TIP3 OH298524 5.434 11.315 14.470 0.3552 -0.2333 0.3722 14634TIP3 H198525 5.447 11.296 14.377 0.6522 0.2496 0.3124 14634TIP3 H298526 5.505 11.375 14.493 0.8264 -1.0582 1.1455 14635TIP3 OH298527 4.253 11.421 13.168 0.6063 -0.1002 -0.5623 14635TIP3 H198528 4.241 11.387 13.079 2.1475 -2.1968 -0.0524 14635TIP3 H298529 4.172 11.469 13.186 -0.3163 -0.7507 -2.5883 14636TIP3 OH298530 2.756 11.407 8.466 -0.3471 -0.0416 0.5017 14636TIP3 H198531 2.822 11.476 8.463 -1.2235 0.8181 0.6696 14636TIP3 H298532 2.758 11.375 8.556 1.3577 -1.5644 -0.0049 14637TIP3 OH298533 10.084 11.166 2.873 -0.2343 0.1532 -0.1126 14637TIP3 H198534 10.058 11.108 2.802 -2.6182 -0.6872 1.3460 14637TIP3 H298535 10.175 11.141 2.892 -0.3092 -1.1673 -1.3254 14638TIP3 OH298536 6.777 1.843 13.171 0.7056 -0.1177 -0.3784 14638TIP3 H198537 6.729 1.842 13.089 2.3502 -0.6002 -1.3782 14638TIP3 H298538 6.854 1.788 13.155 2.4937 1.9432 0.5829 14639TIP3 OH298539 6.443 9.000 10.444 0.3112 0.0231 0.4474 14639TIP3 H198540 6.416 9.089 10.422 -1.6340 -0.3956 0.9361 14639TIP3 H298541 6.361 8.953 10.458 1.2832 -1.9446 -0.1109 14640TIP3 OH298542 9.332 4.726 10.630 -0.1110 -0.1975 -0.0105 14640TIP3 H198543 9.281 4.674 10.567 1.6361 -2.1401 0.0661 14640TIP3 H298544 9.337 4.813 10.590 -0.1355 -1.0237 -1.9458 14641TIP3 OH298545 7.960 6.454 10.832 0.4593 0.5643 0.3230 14641TIP3 H198546 7.988 6.522 10.770 -0.5232 0.4446 -0.2672 14641TIP3 H298547 7.879 6.419 10.795 -0.0763 0.3830 1.6029 14642TIP3 OH298548 9.152 5.422 12.502 0.1595 0.3940 -0.8497 14642TIP3 H198549 9.114 5.425 12.590 -0.5808 1.2923 -1.1904 14642TIP3 H298550 9.245 5.441 12.516 0.3915 -1.1617 -0.0839 14643TIP3 OH298551 10.188 10.687 21.889 -0.2730 -0.1203 -0.3549 14643TIP3 H198552 10.100 10.718 21.909 -0.0343 0.5175 -0.2339 14643TIP3 H298553 10.189 10.596 21.917 -0.2619 0.4409 1.7075 14644TIP3 OH298554 1.776 4.139 13.994 0.6264 -0.1124 -0.5933 14644TIP3 H198555 1.711 4.078 14.028 1.2738 -0.2724 0.3948 14644TIP3 H298556 1.748 4.156 13.904 -0.3690 -0.7341 -0.4173 14645TIP3 OH298557 2.615 5.797 10.725 -0.1896 -0.3731 0.0641 14645TIP3 H198558 2.646 5.883 10.697 -0.6068 -0.4054 -0.5141 14645TIP3 H298559 2.690 5.739 10.714 -0.4298 -0.4586 -1.3565 14646TIP3 OH298560 6.182 6.651 10.251 -0.1410 -0.2064 -0.8574 14646TIP3 H198561 6.088 6.662 10.269 -0.0168 -0.3364 -0.1144 14646TIP3 H298562 6.201 6.561 10.278 0.0061 -0.4841 -1.8687 14647TIP3 OH298563 9.863 6.257 12.053 0.3238 -0.3222 0.5987 14647TIP3 H198564 9.955 6.238 12.071 0.3993 0.0229 0.5756 14647TIP3 H298565 9.830 6.297 12.133 1.5633 4.6195 -1.0050 14648TIP3 OH298566 1.218 3.914 8.076 0.1050 0.1185 0.1652 14648TIP3 H198567 1.145 3.964 8.039 1.0172 0.4529 -1.2627 14648TIP3 H298568 1.193 3.823 8.063 0.0150 0.2329 -0.5283 14649TIP3 OH298569 10.770 5.263 9.621 -0.1076 -0.3554 -0.1278 14649TIP3 H198570 10.823 5.228 9.692 -0.7364 -0.8568 0.1100 14649TIP3 H298571 10.695 5.203 9.615 -1.0921 0.7985 0.1357 14650TIP3 OH298572 3.606 10.422 15.269 -0.2845 -0.1404 -0.4159 14650TIP3 H198573 3.521 10.430 15.226 0.0317 -2.2347 -1.5866 14650TIP3 H298574 3.587 10.377 15.351 -0.8007 3.2992 1.5517 14651TIP3 OH298575 8.821 8.385 8.240 -0.3935 -0.0857 -0.0991 14651TIP3 H198576 8.756 8.316 8.224 -1.5457 0.8829 0.2660 14651TIP3 H298577 8.903 8.349 8.206 -0.5419 -2.3879 1.7639 14652TIP3 OH298578 7.840 5.513 11.313 -0.1846 0.0606 0.4211 14652TIP3 H198579 7.898 5.503 11.388 -0.7145 1.5283 1.0641 14652TIP3 H298580 7.892 5.485 11.238 1.8249 2.3731 0.8129 14653TIP3 OH298581 7.232 6.509 22.067 -0.5729 0.3077 -0.0104 14653TIP3 H198582 7.222 6.446 22.139 1.1791 -0.0975 -0.0971 14653TIP3 H298583 7.150 6.502 22.018 -1.2383 -0.4054 1.1518 14654TIP3 OH298584 0.642 9.546 14.085 0.3136 -0.2940 -0.0699 14654TIP3 H198585 0.703 9.479 14.057 0.7175 -0.0216 0.1424 14654TIP3 H298586 0.568 9.498 14.123 0.3354 -0.6261 -0.4504 14655TIP3 OH298587 2.375 4.257 10.045 0.3262 -0.1633 0.0984 14655TIP3 H198588 2.349 4.194 9.978 0.0719 -0.2708 0.2966 14655TIP3 H298589 2.359 4.212 10.128 -1.4381 0.7522 0.2907 14656TIP3 OH298590 0.024 3.980 9.914 0.3001 -0.5521 0.1767 14656TIP3 H198591 0.109 3.950 9.882 1.3876 0.4542 1.9513 14656TIP3 H298592 -0.000 4.051 9.854 1.6907 0.4601 0.7467 14657TIP3 OH298593 1.425 5.959 12.153 -0.4569 0.2729 -0.5478 14657TIP3 H198594 1.405 6.051 12.138 0.4737 0.5702 -0.0613 14657TIP3 H298595 1.519 5.958 12.173 -0.8039 -0.5492 1.2778 14658TIP3 OH298596 7.515 2.050 7.209 0.2417 -0.1745 -0.3954 14658TIP3 H198597 7.434 2.027 7.255 0.6056 0.2098 0.4665 14658TIP3 H298598 7.576 1.980 7.232 -0.1882 -1.1609 -2.0756 14659TIP3 OH298599 9.205 5.243 9.833 0.1065 -0.3190 0.0163 14659TIP3 H198600 9.252 5.169 9.871 0.3244 0.5281 1.4826 14659TIP3 H298601 9.112 5.224 9.847 0.1820 -0.0862 0.8678 14660TIP3 OH298602 9.003 5.579 8.335 -0.5498 0.5988 0.0152 14660TIP3 H198603 8.993 5.550 8.425 -1.0315 0.1588 -0.1695 14660TIP3 H298604 9.031 5.500 8.288 -1.7452 0.4367 -0.4721 14661TIP3 OH298605 1.703 7.631 8.594 0.2400 0.1006 -0.0235 14661TIP3 H198606 1.678 7.565 8.529 1.9000 -1.0824 0.4848 14661TIP3 H298607 1.780 7.673 8.557 0.3546 0.3925 0.5480 14662TIP3 OH298608 2.313 7.627 8.778 -0.2632 0.1228 0.2460 14662TIP3 H198609 2.220 7.615 8.756 0.1150 0.1159 -1.5567 14662TIP3 H298610 2.339 7.706 8.729 0.6625 0.1745 0.7931 14663TIP3 OH298611 11.456 1.999 13.561 0.1081 -0.4271 0.2617 14663TIP3 H198612 11.413 1.915 13.575 0.4965 -0.8362 -0.9150 14663TIP3 H298613 11.389 2.054 13.521 -0.2380 -0.0564 1.3061 14664TIP3 OH298614 2.339 3.111 8.445 -0.0118 0.4684 0.4932 14664TIP3 H198615 2.433 3.123 8.460 -0.3234 0.7370 2.5378 14664TIP3 H298616 2.301 3.112 8.532 -1.9240 0.2608 -0.2954 14665TIP3 OH298617 7.544 0.429 9.791 0.2649 0.1053 -0.0583 14665TIP3 H198618 7.621 0.381 9.761 -0.0909 -2.3089 2.5144 14665TIP3 H298619 7.482 0.423 9.718 0.9442 -1.7157 -0.5253 14666TIP3 OH298620 11.138 10.998 8.540 -0.2265 -0.3475 -0.2474 14666TIP3 H198621 11.077 11.021 8.470 0.4341 -0.8230 -0.9926 14666TIP3 H298622 11.188 10.925 8.505 -0.7857 -1.4833 1.2413 14667TIP3 OH298623 2.339 7.442 8.556 0.6810 0.6825 0.0178 14667TIP3 H198624 2.422 7.475 8.590 -0.1002 0.6893 2.0311 14667TIP3 H298625 2.302 7.391 8.627 -1.4926 1.4846 -0.4706 14668TIP3 OH298626 2.641 6.075 8.133 -0.4617 0.2461 0.3209 14668TIP3 H198627 2.601 6.092 8.047 0.3689 2.5868 0.3114 14668TIP3 H298628 2.676 5.987 8.127 -1.2128 0.0269 -1.4307 14669TIP3 OH298629 7.540 7.822 9.862 -0.4800 -0.1556 0.5524 14669TIP3 H198630 7.552 7.794 9.772 -0.1412 0.6113 0.3488 14669TIP3 H298631 7.594 7.901 9.870 0.2995 -0.7829 1.7196 14670TIP3 OH298632 2.475 8.133 11.446 0.4454 0.3288 0.1765 14670TIP3 H198633 2.531 8.070 11.400 0.7476 0.0946 0.8394 14670TIP3 H298634 2.506 8.219 11.417 -0.4442 0.1877 -1.2916 14671TIP3 OH298635 8.512 10.646 9.500 -0.1754 0.4169 0.0582 14671TIP3 H198636 8.427 10.689 9.494 -0.4065 -0.1327 -0.6931 14671TIP3 H298637 8.573 10.717 9.524 -0.8011 0.8540 0.3686 14672TIP3 OH298638 7.324 10.927 13.350 -0.1781 0.5009 -0.7218 14672TIP3 H198639 7.292 10.939 13.440 -2.9095 0.1381 -1.5416 14672TIP3 H298640 7.414 10.897 13.360 0.2797 2.3709 1.8204 14673TIP3 OH298641 5.439 8.631 14.263 0.0859 0.3285 0.0359 14673TIP3 H198642 5.500 8.698 14.296 1.5397 -0.2839 -1.2797 14673TIP3 H298643 5.495 8.569 14.216 -1.5094 -0.5608 -0.7605 14674TIP3 OH298644 10.069 5.245 11.398 0.3738 0.3186 -0.2966 14674TIP3 H198645 10.084 5.197 11.316 0.2597 0.2229 -0.2618 14674TIP3 H298646 10.110 5.330 11.384 0.1357 0.3961 -0.5500 14675TIP3 OH298647 0.655 5.586 9.958 0.2571 -0.6443 0.5015 14675TIP3 H198648 0.716 5.610 9.888 -0.2214 -0.1665 0.2418 14675TIP3 H298649 0.633 5.495 9.940 -0.8521 -0.1619 -0.7330 14676TIP3 OH298650 5.800 7.236 9.140 0.0790 -0.0791 0.0270 14676TIP3 H198651 5.842 7.179 9.076 -1.2050 -1.6786 0.5603 14676TIP3 H298652 5.736 7.285 9.089 -0.0400 -0.3977 -0.1330 14677TIP3 OH298653 2.683 10.868 12.953 -0.0752 0.4844 0.0953 14677TIP3 H198654 2.772 10.878 12.986 0.6617 1.8081 -2.0810 14677TIP3 H298655 2.627 10.872 13.031 1.7548 -0.8004 1.5396 14678TIP3 OH298656 7.896 10.829 8.751 -0.4136 -0.1209 -0.0720 14678TIP3 H198657 7.933 10.753 8.796 -0.6576 -0.6708 -0.7798 14678TIP3 H298658 7.859 10.883 8.821 2.1007 0.7065 0.7307 14679TIP3 OH298659 1.191 10.094 14.018 -0.4085 0.3701 -0.2109 14679TIP3 H198660 1.162 10.185 14.025 1.1503 0.9303 -0.5922 14679TIP3 H298661 1.182 10.058 14.106 2.0008 1.8981 0.7470 14680TIP3 OH298662 7.099 2.973 8.855 -0.1671 -0.5381 0.1887 14680TIP3 H198663 7.026 2.912 8.864 -0.2756 -0.4218 0.1060 14680TIP3 H298664 7.069 3.052 8.899 0.2932 -0.8144 1.0171 14681TIP3 OH298665 4.867 4.953 11.449 0.3460 0.1160 0.0009 14681TIP3 H198666 4.934 4.903 11.496 -1.3439 -1.7546 0.5588 14681TIP3 H298667 4.882 4.933 11.357 0.9223 0.2149 0.0697 14682TIP3 OH298668 2.901 10.168 10.109 0.2535 -0.1556 0.4299 14682TIP3 H198669 2.942 10.243 10.152 1.0580 -1.3363 1.8413 14682TIP3 H298670 2.974 10.110 10.087 -0.2237 0.0558 -1.9069 14683TIP3 OH298671 6.703 11.566 10.392 -0.5785 0.0882 0.0545 14683TIP3 H198672 6.634 11.500 10.404 -0.5669 0.0899 0.1308 14683TIP3 H298673 6.672 11.642 10.441 -1.2643 0.6424 -1.2017 14684TIP3 OH298674 1.694 3.187 13.075 -0.1675 -0.4090 -0.0942 14684TIP3 H198675 1.737 3.261 13.118 1.6899 -1.3486 -0.2514 14684TIP3 H298676 1.694 3.118 13.140 -1.9322 -0.2992 0.0648 14685TIP3 OH298677 0.877 2.617 13.790 -0.2093 -0.2309 -0.5644 14685TIP3 H198678 0.954 2.634 13.843 -1.0204 -0.1420 0.6334 14685TIP3 H298679 0.910 2.573 13.712 0.9935 -0.5488 0.1073 14686TIP3 OH298680 4.036 8.830 10.188 -0.4294 -0.9003 -0.3797 14686TIP3 H198681 4.036 8.786 10.273 0.7614 -1.5241 -0.6717 14686TIP3 H298682 4.104 8.785 10.138 -0.0225 0.4591 -1.1245 14687TIP3 OH298683 10.721 0.423 9.786 0.1503 -0.0161 -0.2430 14687TIP3 H198684 10.654 0.460 9.844 -1.2485 -2.5100 -0.1144 14687TIP3 H298685 10.777 0.372 9.844 -0.0969 -0.9455 -0.7947 14688TIP3 OH298686 5.893 8.529 10.669 -0.2112 -0.3475 0.2437 14688TIP3 H198687 5.822 8.466 10.674 -0.4591 -0.0184 0.9973 14688TIP3 H298688 5.885 8.582 10.748 0.2462 0.3606 -0.1633 14689TIP3 OH298689 9.567 7.595 11.741 -0.5976 -0.0741 -0.0151 14689TIP3 H198690 9.503 7.621 11.807 -1.2450 -0.0009 -0.6536 14689TIP3 H298691 9.514 7.558 11.670 -0.0350 0.9993 -1.0343 14690TIP3 OH298692 6.529 8.788 14.012 -0.0193 -0.0583 0.4472 14690TIP3 H198693 6.562 8.752 13.930 -1.0848 -1.1852 0.4869 14690TIP3 H298694 6.455 8.843 13.986 0.3482 0.5093 0.5708 14691TIP3 OH298695 6.375 8.593 12.034 0.2932 -0.2479 0.6123 14691TIP3 H198696 6.457 8.571 11.990 0.1289 -0.8202 0.5868 14691TIP3 H298697 6.338 8.665 11.982 1.4778 1.0149 1.4579 14692TIP3 OH298698 1.721 9.133 8.899 -0.2544 0.1759 -0.1724 14692TIP3 H198699 1.702 9.086 8.980 0.4321 -0.0814 -0.1479 14692TIP3 H298700 1.792 9.193 8.923 -0.9424 1.0438 -0.2705 14693TIP3 OH298701 6.717 6.151 8.368 -0.2276 -0.0034 -0.1081 14693TIP3 H198702 6.769 6.149 8.288 1.1228 0.7757 0.6931 14693TIP3 H298703 6.684 6.240 8.374 -1.7438 -0.5019 -0.6259 14694TIP3 OH298704 8.635 6.219 8.205 0.3808 0.3073 0.1286 14694TIP3 H198705 8.625 6.135 8.160 -1.4147 1.1769 -1.2312 14694TIP3 H298706 8.690 6.272 8.147 -1.6967 1.3344 -1.0111 14695TIP3 OH298707 1.930 3.743 12.166 0.5446 0.1472 0.0940 14695TIP3 H198708 1.854 3.788 12.204 0.7584 0.5171 0.0951 14695TIP3 H298709 1.992 3.814 12.148 0.3394 0.0131 -1.2199 14696TIP3 OH298710 1.360 1.017 10.683 -0.2494 0.2664 0.1484 14696TIP3 H198711 1.444 0.972 10.670 -0.0164 0.9720 -0.9667 14696TIP3 H298712 1.345 1.063 10.600 -1.1902 1.0609 0.7433 14697TIP3 OH298713 1.398 10.001 12.062 0.0137 0.2661 -0.2446 14697TIP3 H198714 1.337 9.958 12.001 -0.0621 -0.0890 0.0728 14697TIP3 H298715 1.427 10.080 12.016 -0.7284 0.4662 -0.3780 14698TIP3 OH298716 6.089 11.296 8.049 -1.2280 -0.5957 -0.6154 14698TIP3 H198717 6.102 11.221 7.990 -2.5143 -0.5496 -1.0018 14698TIP3 H298718 6.026 11.351 8.003 -2.5542 -0.7391 0.9572 14699TIP3 OH298719 10.928 2.958 10.291 0.2060 -0.6693 -0.1655 14699TIP3 H198720 11.011 2.985 10.254 0.2045 0.5321 0.6477 14699TIP3 H298721 10.868 2.952 10.216 0.1412 1.8940 -0.4106 14700TIP3 OH298722 5.488 2.878 13.575 0.0247 -0.1180 -0.0042 14700TIP3 H198723 5.507 2.882 13.481 -0.1174 1.5781 -0.0024 14700TIP3 H298724 5.452 2.964 13.595 -0.9374 -0.8158 1.4142 14701TIP3 OH298725 4.110 6.059 15.096 0.3828 -0.4495 -0.0916 14701TIP3 H198726 4.129 5.996 15.026 0.2195 -1.1071 0.4395 14701TIP3 H298727 4.194 6.099 15.117 0.4232 -0.2176 -0.6911 14702TIP3 OH298728 0.720 3.512 11.367 0.3236 0.3770 -0.0923 14702TIP3 H198729 0.794 3.464 11.330 0.0767 -0.0122 -0.0965 14702TIP3 H298730 0.719 3.488 11.460 0.0229 0.1290 -0.1541 14703TIP3 OH298731 2.373 6.232 14.141 0.3576 0.1006 -0.3983 14703TIP3 H198732 2.466 6.209 14.137 -0.1896 -2.4288 -0.4202 14703TIP3 H298733 2.327 6.148 14.133 -1.9692 1.3630 -1.4351 14704TIP3 OH298734 4.554 3.208 13.601 0.4415 -0.3156 -0.2669 14704TIP3 H198735 4.596 3.122 13.598 1.2824 -0.0020 1.2952 14704TIP3 H298736 4.619 3.268 13.565 1.1766 0.0851 1.6040 14705TIP3 OH298737 6.250 3.332 10.379 0.0781 0.1267 -0.0251 14705TIP3 H198738 6.177 3.385 10.347 0.6322 1.6104 1.0931 14705TIP3 H298739 6.326 3.388 10.370 1.2392 -1.5694 -1.6406 14706TIP3 OH298740 0.344 1.739 11.871 0.5098 0.1156 0.8792 14706TIP3 H198741 0.355 1.738 11.776 2.9762 0.1242 1.1170 14706TIP3 H298742 0.414 1.795 11.904 -0.5378 0.4545 2.7112 14707TIP3 OH298743 4.447 2.031 10.913 0.6723 -0.2134 -0.0690 14707TIP3 H198744 4.507 2.041 10.839 0.3660 -0.9244 -0.4223 14707TIP3 H298745 4.397 2.112 10.914 0.2295 -0.4551 -1.0547 14708TIP3 OH298746 6.545 11.300 11.500 -0.1190 0.0180 -0.1063 14708TIP3 H198747 6.493 11.378 11.518 0.0908 0.6376 -1.9380 14708TIP3 H298748 6.559 11.259 11.585 -0.9603 1.5191 0.7801 14709TIP3 OH298749 0.629 6.640 12.495 0.1349 -0.3893 -0.2560 14709TIP3 H198750 0.719 6.609 12.485 0.3641 -0.7532 2.2333 14709TIP3 H298751 0.638 6.732 12.520 -0.2272 -0.2790 -0.5150 14710TIP3 OH298752 1.031 4.585 13.875 0.4254 -0.5530 -0.3437 14710TIP3 H198753 0.963 4.585 13.942 0.7689 -0.4507 0.0086 14710TIP3 H298754 0.983 4.584 13.792 0.0022 -1.0586 -0.0969 14711TIP3 OH298755 8.386 8.219 7.308 -0.0166 -0.2704 0.4081 14711TIP3 H198756 8.360 8.295 7.257 0.6910 0.0006 0.4507 14711TIP3 H298757 8.325 8.150 7.280 -0.2299 0.1232 -0.1169 14712TIP3 OH298758 2.595 11.538 14.039 0.8168 0.2852 -0.3539 14712TIP3 H198759 2.637 11.624 14.049 1.4025 0.0369 -0.5850 14712TIP3 H298760 2.530 11.534 14.109 -1.0842 1.9633 -1.9044 14713TIP3 OH298761 9.419 2.639 13.790 0.4381 0.0703 0.2992 14713TIP3 H198762 9.386 2.564 13.839 1.7445 -0.7216 0.0018 14713TIP3 H298763 9.513 2.624 13.782 1.0508 2.5679 1.6498 14714TIP3 OH298764 4.220 8.723 8.350 -0.1294 -0.2078 0.3533 14714TIP3 H198765 4.174 8.655 8.399 -0.8350 -0.8826 -1.1548 14714TIP3 H298766 4.155 8.755 8.287 0.9999 -0.1075 -0.8210 14715TIP3 OH298767 11.182 11.043 9.822 -0.1568 0.0419 -0.1475 14715TIP3 H198768 11.241 11.083 9.758 -0.1908 -0.8684 -0.7678 14715TIP3 H298769 11.202 11.088 9.904 -0.1861 1.2913 -0.8129 14716TIP3 OH298770 10.768 8.005 15.032 -0.0133 -0.5638 0.1664 14716TIP3 H198771 10.779 7.986 15.125 1.2923 0.2323 0.1911 14716TIP3 H298772 10.714 8.084 15.030 -0.7598 -1.0571 0.2049 14717TIP3 OH298773 3.319 9.635 11.366 0.1787 -0.3148 -0.8754 14717TIP3 H198774 3.284 9.721 11.389 1.1205 -0.5001 1.6076 14717TIP3 H298775 3.249 9.593 11.316 -0.9697 1.2676 -0.6809 14718TIP3 OH298776 6.061 5.511 12.893 0.1601 0.6321 -0.0821 14718TIP3 H198777 6.061 5.572 12.819 -0.5898 1.8298 0.8668 14718TIP3 H298778 5.971 5.479 12.898 0.8985 -2.1356 -1.7390 14719TIP3 OH298779 8.955 0.204 10.038 0.1962 -0.0441 0.6374 14719TIP3 H198780 8.876 0.230 9.991 1.5966 -2.3845 -3.5309 14719TIP3 H298781 8.990 0.286 10.072 -2.6500 1.3837 0.4643 14720TIP3 OH298782 8.017 3.497 9.692 0.2588 -0.1127 -0.1386 14720TIP3 H198783 8.095 3.451 9.662 -0.3540 -1.1622 -0.1764 14720TIP3 H298784 8.008 3.571 9.631 -0.7393 -1.9729 -2.4036 14721TIP3 OH298785 7.352 6.693 12.275 -0.0985 -0.1661 0.1909 14721TIP3 H198786 7.275 6.741 12.245 -0.3482 -0.3912 0.4695 14721TIP3 H298787 7.424 6.755 12.265 -0.3385 0.0948 0.0699 14722TIP3 OH298788 0.266 8.021 13.807 0.0876 -0.4268 0.4564 14722TIP3 H198789 0.278 7.929 13.786 -1.7078 -0.4792 -0.5562 14722TIP3 H298790 0.201 8.021 13.878 1.1145 0.0407 1.4430 14723TIP3 OH298791 5.058 11.020 11.852 0.6673 -0.5331 -0.1930 14723TIP3 H198792 5.056 10.983 11.940 1.2188 1.1469 0.5784 14723TIP3 H298793 5.143 10.994 11.817 -0.2065 -2.6019 -0.9248 14724TIP3 OH298794 3.454 9.897 7.858 0.2531 -0.0321 -0.4611 14724TIP3 H198795 3.534 9.927 7.901 1.2390 -0.9019 -1.6445 14724TIP3 H298796 3.470 9.804 7.839 -1.1229 -0.2758 -0.5417 14725TIP3 OH298797 5.433 0.990 11.919 -0.0851 0.0887 0.1790 14725TIP3 H198798 5.492 0.930 11.964 -0.1729 2.2322 3.4585 14725TIP3 H298799 5.347 0.947 11.923 0.1300 -0.2653 1.0856 14726TIP3 OH298800 1.437 2.958 7.685 0.0136 -0.2391 -0.3177 14726TIP3 H198801 1.354 2.934 7.645 0.7501 -1.8443 -0.9925 14726TIP3 H298802 1.483 2.874 7.696 1.7148 0.6507 -0.3847 14727TIP3 OH298803 5.126 7.459 9.157 -0.1867 0.3462 0.2572 14727TIP3 H198804 5.149 7.527 9.220 -0.6624 1.0831 -0.3416 14727TIP3 H298805 5.193 7.392 9.168 0.4262 1.0210 0.7046 14728TIP3 OH298806 1.227 8.717 8.819 -0.0711 0.4020 0.3693 14728TIP3 H198807 1.232 8.622 8.820 -0.8041 0.1571 -3.4694 14728TIP3 H298808 1.316 8.746 8.801 0.1190 0.4709 1.3655 14729TIP3 OH298809 2.377 5.641 9.933 0.3541 0.3778 0.0907 14729TIP3 H198810 2.361 5.698 10.009 -0.0912 0.2889 0.0683 14729TIP3 H298811 2.467 5.659 9.908 0.6347 0.1222 0.8862 14730TIP3 OH298812 2.947 10.686 12.956 0.3364 -0.1836 0.1031 14730TIP3 H198813 3.019 10.723 12.905 0.6479 0.1045 0.7307 14730TIP3 H298814 2.948 10.735 13.038 0.2902 -1.1011 0.6706 14731TIP3 OH298815 3.039 4.314 7.817 -0.1771 -0.3599 0.3310 14731TIP3 H198816 2.956 4.268 7.826 -0.8193 0.3478 -1.5656 14731TIP3 H298817 3.026 4.398 7.862 0.4290 -1.2736 2.3058 14732TIP3 OH298818 9.139 5.909 12.640 -0.3901 -0.2830 -0.0783 14732TIP3 H198819 9.043 5.912 12.633 -0.4139 1.5520 0.4629 14732TIP3 H298820 9.155 5.914 12.734 0.2453 1.2426 -0.2454 14733TIP3 OH298821 1.376 3.526 8.268 0.1775 -0.7925 -0.1713 14733TIP3 H198822 1.434 3.559 8.336 1.0700 -0.9286 -0.8520 14733TIP3 H298823 1.378 3.431 8.278 0.7289 -0.8470 -0.7008 14734TIP3 OH298824 7.868 5.081 14.756 0.8220 0.4535 0.1542 14734TIP3 H198825 7.937 5.045 14.811 1.8663 0.7498 -0.9309 14734TIP3 H298826 7.909 5.094 14.670 -0.6915 0.2285 -0.6403 14735TIP3 OH298827 5.452 1.222 9.644 -0.6058 -0.2018 -0.0326 14735TIP3 H198828 5.475 1.236 9.736 0.1125 -0.9547 -0.0815 14735TIP3 H298829 5.536 1.225 9.598 -0.9870 0.4291 -0.7030 14736TIP3 OH298830 9.715 4.346 11.487 -0.0082 0.3732 -0.0621 14736TIP3 H198831 9.644 4.351 11.551 0.4082 1.1151 0.3588 14736TIP3 H298832 9.711 4.429 11.440 0.6718 0.4879 0.0704 14737TIP3 OH298833 0.469 3.974 9.168 -0.0552 0.6979 -0.0692 14737TIP3 H198834 0.544 3.917 9.154 -0.1516 0.8509 -1.2553 14737TIP3 H298835 0.493 4.027 9.245 0.4068 -0.2880 0.4831 14738TIP3 OH298836 1.769 11.374 8.851 0.4146 -0.4599 -0.1393 14738TIP3 H198837 1.744 11.302 8.909 1.7569 -0.3116 0.6742 14738TIP3 H298838 1.688 11.423 8.838 -0.2332 -1.3617 0.3886 14739TIP3 OH298839 3.249 7.461 14.482 0.5281 0.7077 0.1907 14739TIP3 H198840 3.308 7.463 14.407 -1.1849 -2.8873 -1.4908 14739TIP3 H298841 3.186 7.531 14.464 0.2813 0.0704 -1.6337 14740TIP3 OH298842 10.739 2.476 10.075 0.3123 -0.2461 -0.0784 14740TIP3 H198843 10.801 2.542 10.106 -0.8552 0.6055 0.5071 14740TIP3 H298844 10.667 2.479 10.138 -0.6466 -0.7282 -1.1170 14741TIP3 OH298845 8.127 0.533 13.651 -0.2457 0.2587 0.1548 14741TIP3 H198846 8.143 0.444 13.683 -1.7113 -0.3578 -0.7141 14741TIP3 H298847 8.189 0.587 13.699 1.9583 -1.4661 -0.5709 14742TIP3 OH298848 2.743 1.912 9.171 -0.1394 -0.5949 -0.2207 14742TIP3 H198849 2.838 1.898 9.169 -0.2909 -1.8709 -2.7187 14742TIP3 H298850 2.732 2.007 9.167 1.0622 -0.4873 -1.7307 14743TIP3 OH298851 0.523 9.141 8.591 0.0354 -0.7378 0.0880 14743TIP3 H198852 0.522 9.205 8.662 -2.6493 0.2417 -0.7230 14743TIP3 H298853 0.471 9.067 8.624 0.2275 -1.0313 -0.2542 14744TIP3 OH298854 11.460 6.391 7.627 0.4886 -0.1694 -0.7384 14744TIP3 H198855 11.481 6.484 7.615 0.6209 0.0057 0.6728 14744TIP3 H298856 11.364 6.390 7.634 0.5811 0.0864 0.8242 14745TIP3 OH298857 4.955 3.101 10.815 -0.1622 0.4001 -0.4066 14745TIP3 H198858 4.978 3.057 10.897 1.6111 2.1756 0.1206 14745TIP3 H298859 5.022 3.169 10.805 -0.7532 0.6903 -2.9789 14746TIP3 OH298860 1.213 0.296 9.461 -0.0108 -0.2546 -0.1522 14746TIP3 H198861 1.173 0.249 9.535 1.0067 0.6483 1.0178 14746TIP3 H298862 1.250 0.375 9.500 -1.4454 1.4334 -2.0335 14747TIP3 OH298863 8.751 7.260 10.318 0.0047 0.4341 0.7239 14747TIP3 H198864 8.668 7.301 10.340 -0.6276 0.2326 -1.1243 14747TIP3 H298865 8.788 7.233 10.403 -0.9979 2.0197 1.7078 14748TIP3 OH298866 11.460 5.344 12.357 0.3394 -0.3597 -0.1847 14748TIP3 H198867 11.544 5.298 12.353 0.9769 0.8316 -0.8764 14748TIP3 H298868 11.405 5.287 12.411 2.2154 -0.1979 2.0831 14749TIP3 OH298869 1.382 4.980 7.764 0.6456 0.0874 0.2259 14749TIP3 H198870 1.339 4.987 7.849 -0.6658 0.7194 -0.4590 14749TIP3 H298871 1.369 5.065 7.723 2.0466 0.0912 -0.2693 14750TIP3 OH298872 7.252 8.978 11.766 0.7056 -0.3323 -0.0515 14750TIP3 H198873 7.237 9.070 11.746 0.7743 -0.4630 -0.7355 14750TIP3 H298874 7.245 8.934 11.681 -2.2403 -1.3450 0.5963 14751TIP3 OH298875 6.165 0.923 12.836 0.0748 -0.5989 -0.3863 14751TIP3 H198876 6.163 1.012 12.871 -0.6502 -0.4003 -0.8905 14751TIP3 H298877 6.181 0.935 12.742 0.1313 -1.0088 -0.4295 14752TIP3 OH298878 10.820 9.028 13.151 0.2095 -0.0028 -0.7253 14752TIP3 H198879 10.754 9.085 13.190 0.8176 1.1591 -1.3148 14752TIP3 H298880 10.903 9.074 13.166 1.2085 -2.3384 1.7273 14753TIP3 OH298881 1.268 5.228 13.079 -0.2481 -0.2004 0.2826 14753TIP3 H198882 1.360 5.207 13.098 -0.0210 0.7032 0.2449 14753TIP3 H298883 1.261 5.322 13.099 -0.8162 0.0521 -1.0046 14754TIP3 OH298884 4.677 2.714 12.651 -0.0775 0.1262 -0.0481 14754TIP3 H198885 4.733 2.684 12.579 0.9724 -1.0570 1.2061 14754TIP3 H298886 4.589 2.714 12.613 0.5385 0.3881 -1.5817 14755TIP3 OH298887 0.233 9.063 14.128 0.5774 -0.2599 0.5715 14755TIP3 H198888 0.212 9.095 14.040 -0.8447 -1.3110 0.4871 14755TIP3 H298889 0.301 8.998 14.115 -0.2412 -1.0450 0.1202 14756TIP3 OH298890 10.606 5.070 11.989 -0.4084 -0.1530 0.1103 14756TIP3 H198891 10.525 5.083 11.939 -0.6466 -1.3701 0.1542 14756TIP3 H298892 10.672 5.051 11.922 -0.7712 -1.9931 0.2428 14757TIP3 OH298893 8.311 8.944 15.388 -0.0251 0.0917 -0.0275 14757TIP3 H198894 8.256 8.881 15.434 -0.7576 -0.5565 -1.6796 14757TIP3 H298895 8.251 9.013 15.362 0.1295 -0.1053 -0.9481 14758TIP3 OH298896 8.890 11.205 11.651 -0.2671 -0.4740 -0.0920 14758TIP3 H198897 8.921 11.244 11.569 0.6374 -1.2476 -0.1323 14758TIP3 H298898 8.955 11.231 11.716 -0.5710 -0.5039 0.2253 14759TIP3 OH298899 6.859 1.573 8.772 -0.0671 0.2313 0.7185 14759TIP3 H198900 6.786 1.599 8.715 0.8692 -1.2054 -1.2517 14759TIP3 H298901 6.827 1.494 8.816 0.7009 -1.2833 -1.2648 14760TIP3 OH298902 7.059 10.273 8.684 -0.1881 0.8424 -0.0462 14760TIP3 H198903 7.049 10.312 8.771 0.0114 -0.4750 0.5931 14760TIP3 H298904 7.046 10.346 8.623 -2.6372 1.4002 1.0094 14761TIP3 OH298905 9.263 6.483 9.785 0.8847 -0.3267 0.1050 14761TIP3 H198906 9.219 6.568 9.795 1.4485 0.1880 -1.5097 14761TIP3 H298907 9.197 6.426 9.744 0.1020 -1.0753 2.2710 14762TIP3 OH298908 9.444 3.891 8.221 -0.1338 -0.6848 0.2345 14762TIP3 H198909 9.399 3.810 8.245 0.6058 -0.4009 2.9288 14762TIP3 H298910 9.395 3.959 8.267 1.0336 0.0275 0.4386 14763TIP3 OH298911 8.635 9.408 14.287 0.5104 0.3437 -0.3021 14763TIP3 H198912 8.691 9.464 14.233 0.7798 -0.6607 -1.0884 14763TIP3 H298913 8.636 9.323 14.243 1.3784 -0.7374 1.7066 14764TIP3 OH298914 7.437 10.998 10.645 -0.3242 0.3405 -0.0280 14764TIP3 H198915 7.449 10.914 10.688 0.6914 1.3421 1.7394 14764TIP3 H298916 7.465 11.063 10.709 0.1361 1.9893 -1.7884 14765TIP3 OH298917 6.985 0.806 11.194 -0.1211 -0.3842 -0.2132 14765TIP3 H198918 6.983 0.872 11.263 1.4643 -0.4206 -0.0968 14765TIP3 H298919 6.995 0.723 11.240 -1.4948 -0.6724 -0.3909 14766TIP3 OH298920 3.444 9.925 8.163 -0.3394 -0.3397 -0.0859 14766TIP3 H198921 3.422 9.985 8.091 0.4218 0.8367 0.6325 14766TIP3 H298922 3.359 9.895 8.194 -0.7254 -0.0121 -0.7754 14767TIP3 OH298923 0.577 2.928 10.044 0.6282 0.0366 -0.6684 14767TIP3 H198924 0.559 2.984 10.120 -0.0627 0.4957 -1.1463 14767TIP3 H298925 0.491 2.890 10.023 0.8931 -0.3842 -0.9836 14768TIP3 OH298926 2.770 6.220 14.493 0.0269 0.0223 -0.0023 14768TIP3 H198927 2.823 6.141 14.502 -0.9223 -0.5490 0.8300 14768TIP3 H298928 2.747 6.243 14.583 1.3796 2.0405 -0.1191 14769TIP3 OH298929 7.071 3.896 10.570 0.1159 0.6806 -0.2464 14769TIP3 H198930 7.129 3.820 10.566 -0.5770 0.1387 -0.2894 14769TIP3 H298931 6.988 3.861 10.602 -0.6786 1.1184 -1.7120 14770TIP3 OH298932 10.712 6.305 8.477 -0.0118 -0.5646 0.5815 14770TIP3 H198933 10.714 6.401 8.471 -1.6036 -0.4504 1.1640 14770TIP3 H298934 10.688 6.288 8.568 -0.8739 -1.4728 0.2007 14771TIP3 OH298935 10.862 7.186 7.693 -0.3310 -0.3165 -0.0564 14771TIP3 H198936 10.805 7.229 7.629 1.0394 0.9717 -0.4445 14771TIP3 H298937 10.948 7.226 7.681 0.3938 -1.3387 1.3654 14772TIP3 OH298938 5.344 8.506 11.518 0.2280 -0.1017 -0.8865 14772TIP3 H198939 5.338 8.542 11.430 2.2819 2.6139 -0.0804 14772TIP3 H298940 5.434 8.475 11.525 0.4662 0.7887 0.5473 14773TIP3 OH298941 9.297 9.252 9.585 0.1165 0.4401 0.2854 14773TIP3 H198942 9.238 9.280 9.516 0.6333 1.5594 0.2791 14773TIP3 H298943 9.349 9.330 9.605 0.2759 0.0039 1.6250 14774TIP3 OH298944 9.177 6.354 9.285 -0.3692 -0.2187 0.0613 14774TIP3 H198945 9.213 6.293 9.221 0.0138 -0.2184 0.2751 14774TIP3 H298946 9.098 6.311 9.317 -1.2345 0.3081 -1.2793 14775TIP3 OH298947 11.003 7.399 10.338 -0.3073 -0.4975 0.2319 14775TIP3 H198948 10.938 7.405 10.268 0.4811 -1.5682 -0.6106 14775TIP3 H298949 10.951 7.381 10.417 -1.1241 -0.1665 -0.2108 14776TIP3 OH298950 11.317 3.518 15.047 0.2048 -0.2877 0.1671 14776TIP3 H198951 11.402 3.477 15.031 -0.6181 -2.4026 0.8414 14776TIP3 H298952 11.288 3.548 14.961 0.1090 -2.7343 -0.7245 14777TIP3 OH298953 5.007 5.042 9.885 0.4802 -0.2339 -0.2139 14777TIP3 H198954 4.962 5.033 9.801 0.5882 -1.6629 -0.1288 14777TIP3 H298955 5.099 5.056 9.861 0.2973 0.8898 -0.3421 14778TIP3 OH298956 5.333 3.836 9.229 0.6028 -0.3056 -0.2048 14778TIP3 H198957 5.392 3.761 9.235 1.1620 0.1805 0.6984 14778TIP3 H298958 5.263 3.817 9.292 0.2991 -0.4539 -0.5886 14779TIP3 OH298959 8.331 6.910 9.973 -0.3235 -0.3420 -0.3012 14779TIP3 H198960 8.414 6.865 9.955 -0.7286 -1.9261 1.4184 14779TIP3 H298961 8.352 6.970 10.045 -0.6238 -0.6551 0.0531 14780TIP3 OH298962 10.469 8.417 7.783 0.4743 0.0050 0.6255 14780TIP3 H198963 10.525 8.487 7.750 0.3867 -0.3815 -0.3772 14780TIP3 H298964 10.392 8.418 7.725 -0.4345 0.3320 1.7932 14781TIP3 OH298965 7.652 1.267 8.249 -0.0410 0.1597 -0.8737 14781TIP3 H198966 7.613 1.240 8.332 -0.6817 0.8175 -0.9441 14781TIP3 H298967 7.636 1.193 8.190 -0.2259 -0.0147 -0.6068 14782TIP3 OH298968 4.444 4.381 9.597 -0.1801 -0.5972 -0.8372 14782TIP3 H198969 4.431 4.396 9.504 0.4547 1.2077 -0.6773 14782TIP3 H298970 4.532 4.414 9.615 0.2904 -2.2999 0.1344 14783TIP3 OH298971 0.759 2.295 8.842 0.1070 0.6969 0.2737 14783TIP3 H198972 0.664 2.281 8.845 -0.2510 2.0018 -2.2162 14783TIP3 H298973 0.774 2.368 8.902 -0.1955 -0.4226 1.7795 14784TIP3 OH298974 11.175 10.250 12.947 -0.3419 -0.7345 -0.3979 14784TIP3 H198975 11.152 10.319 13.009 -1.7936 -1.7396 0.2282 14784TIP3 H298976 11.270 10.259 12.936 -0.2747 0.3815 0.8255 14785TIP3 OH298977 11.138 11.357 11.656 -0.2262 0.1218 -0.5172 14785TIP3 H198978 11.167 11.441 11.621 2.7547 -0.5602 0.0544 14785TIP3 H298979 11.135 11.299 11.579 2.4203 -0.3634 -0.3606 14786TIP3 OH298980 8.233 2.934 12.856 0.1290 -0.2507 0.2086 14786TIP3 H198981 8.309 2.939 12.798 0.3530 0.4089 0.5508 14786TIP3 H298982 8.269 2.908 12.941 0.0629 0.6843 0.5292 14787TIP3 OH298983 9.080 2.954 8.813 0.3765 0.0596 -0.1069 14787TIP3 H198984 9.055 3.046 8.817 -2.9731 -0.6725 -1.0255 14787TIP3 H298985 9.116 2.935 8.900 -1.8592 1.5482 1.2489 14788TIP3 OH298986 6.754 7.249 10.289 0.0899 0.9165 0.3900 14788TIP3 H198987 6.843 7.283 10.278 0.7115 -0.9260 -0.7551 14788TIP3 H298988 6.736 7.260 10.383 1.6133 1.1485 0.6831 14789TIP3 OH298989 6.070 5.545 10.319 0.9899 -0.4484 0.5484 14789TIP3 H198990 6.131 5.506 10.257 1.2141 0.3652 0.2411 14789TIP3 H298991 5.987 5.550 10.271 1.3424 0.8669 0.0173 14790TIP3 OH298992 2.135 4.734 8.042 -0.1804 0.2211 0.4885 14790TIP3 H198993 2.158 4.736 7.949 0.9971 2.4539 0.7359 14790TIP3 H298994 2.211 4.773 8.085 0.1987 -2.6507 2.6478 14791TIP3 OH298995 8.329 8.952 8.012 0.1035 -0.0752 0.6962 14791TIP3 H198996 8.260 9.016 7.998 -0.8720 -1.2881 -0.2660 14791TIP3 H298997 8.394 8.971 7.945 -0.1356 -0.0195 0.4804 14792TIP3 OH298998 6.886 8.934 12.218 -0.0123 0.5663 -0.1424 14792TIP3 H198999 6.947 8.887 12.275 1.0393 0.8373 -1.0020 14792TIP3 H299000 6.820 8.869 12.196 -1.6958 1.0169 3.0494 14793TIP3 OH299001 11.059 6.751 7.958 -0.0299 0.1929 0.3720 14793TIP3 H199002 11.050 6.660 7.929 2.5922 0.2553 -0.8748 14793TIP3 H299003 11.021 6.802 7.887 -0.4638 0.1306 0.5536 14794TIP3 OH299004 3.823 2.144 11.053 0.2764 -0.7516 0.0785 14794TIP3 H199005 3.762 2.119 10.983 0.6474 -2.6230 0.3769 14794TIP3 H299006 3.877 2.213 11.014 -1.5305 0.4634 -0.4230 14795TIP3 OH299007 5.148 6.983 10.270 0.3882 0.0159 0.2455 14795TIP3 H199008 5.205 7.039 10.322 0.7912 -0.1967 0.0434 14795TIP3 H299009 5.081 6.953 10.331 -1.5331 2.9520 -0.2557 14796TIP3 OH299010 9.469 4.900 8.036 0.1318 0.1860 0.3874 14796TIP3 H199011 9.437 4.990 8.042 -1.8331 -0.4096 -0.5129 14796TIP3 H299012 9.536 4.903 7.969 -0.9050 0.7533 -0.6626 14797TIP3 OH299013 2.362 3.636 11.415 0.0495 0.2772 -0.8273 14797TIP3 H199014 2.450 3.670 11.398 1.1085 -2.0641 -0.4007 14797TIP3 H299015 2.350 3.646 11.510 -0.6797 1.6936 -1.0419 14798TIP3 OH299016 2.328 7.584 11.152 -0.5176 -0.0634 -0.3323 14798TIP3 H199017 2.361 7.496 11.135 -0.0182 0.2996 -1.2634 14798TIP3 H299018 2.276 7.574 11.232 -1.2421 -1.3913 -0.9288 14799TIP3 OH299019 6.075 5.123 12.018 0.1662 -0.2617 -0.5260 14799TIP3 H199020 6.124 5.105 12.098 0.9318 0.1604 -0.8837 14799TIP3 H299021 6.135 5.174 11.964 -0.0437 -1.2305 -1.7147 14800TIP3 OH299022 10.341 1.574 15.557 0.4402 0.3476 0.6033 14800TIP3 H199023 10.423 1.527 15.542 0.1693 -0.0768 0.4094 14800TIP3 H299024 10.301 1.528 15.631 0.5101 0.7331 0.8812 14801TIP3 OH299025 3.081 5.145 10.303 -0.5003 -0.2514 -0.5770 14801TIP3 H199026 3.057 5.075 10.364 -0.2232 -0.5730 -0.8367 14801TIP3 H299027 3.177 5.150 10.309 -0.3570 -1.0931 -1.8608 14802TIP3 OH299028 4.328 9.755 13.299 0.4505 0.1255 0.3865 14802TIP3 H199029 4.284 9.670 13.298 1.6863 -0.6402 2.7803 14802TIP3 H299030 4.309 9.791 13.386 1.5243 1.4163 0.1194 14803TIP3 OH299031 6.985 8.969 7.485 0.0743 -0.0519 0.2211 14803TIP3 H199032 6.961 8.877 7.469 -0.3482 0.2805 -1.1463 14803TIP3 H299033 6.904 9.018 7.474 0.7705 0.7651 -1.6858 14804TIP3 OH299034 9.966 8.068 11.420 0.3282 0.5455 0.3347 14804TIP3 H199035 9.941 8.132 11.487 -0.9141 0.9380 -0.4574 14804TIP3 H299036 10.011 7.999 11.468 1.4133 1.8362 1.2716 14805TIP3 OH299037 6.128 8.016 9.272 -0.0990 -0.4225 -0.4094 14805TIP3 H199038 6.214 8.015 9.315 0.3857 0.2060 -1.3319 14805TIP3 H299039 6.138 7.960 9.196 -0.3867 -0.0224 -0.7476 14806TIP3 OH299040 10.749 7.653 12.626 -0.3181 0.2162 -0.0755 14806TIP3 H199041 10.795 7.708 12.563 -0.5366 1.5801 0.9082 14806TIP3 H299042 10.659 7.688 12.627 -0.7827 -0.9284 -0.2933 14807TIP3 OH299043 9.659 5.565 10.739 -0.4486 -0.1027 -0.3892 14807TIP3 H199044 9.624 5.484 10.777 2.2805 -0.7982 0.8626 14807TIP3 H299045 9.683 5.540 10.650 -1.1515 -0.1785 -0.5675 14808TIP3 OH299046 1.655 0.894 9.879 0.1090 0.0720 -0.1572 14808TIP3 H199047 1.606 0.875 9.799 1.2869 -2.6668 -0.3227 14808TIP3 H299048 1.602 0.856 9.949 1.1663 -1.5146 -0.1728 14809TIP3 OH299049 3.908 8.994 14.355 -0.3842 0.1358 0.2902 14809TIP3 H199050 3.891 8.985 14.261 1.2156 0.5034 -0.0586 14809TIP3 H299051 4.000 8.971 14.365 0.1346 2.4219 1.3941 14810TIP3 OH299052 10.362 8.768 8.843 0.0163 -0.2201 0.0572 14810TIP3 H199053 10.318 8.830 8.785 0.3083 0.5403 0.6398 14810TIP3 H299054 10.444 8.810 8.866 -0.9887 0.4941 2.7141 14811TIP3 OH299055 4.627 1.977 9.106 0.6067 -0.1097 0.1636 14811TIP3 H199056 4.611 1.995 9.198 0.9209 2.6455 -0.2437 14811TIP3 H299057 4.706 2.027 9.085 0.8973 -1.1660 -1.4924 14812TIP3 OH299058 1.183 2.668 11.740 0.5081 0.5583 -0.6286 14812TIP3 H199059 1.235 2.702 11.813 0.5759 0.0135 -0.4162 14812TIP3 H299060 1.194 2.732 11.670 2.2847 -0.0337 -0.9444 14813TIP3 OH299061 5.110 2.542 9.249 -0.4245 -0.2093 0.1165 14813TIP3 H199062 5.141 2.575 9.333 -0.3443 -0.3353 0.1369 14813TIP3 H299063 5.122 2.447 9.255 0.5951 -0.1286 -0.4407 14814TIP3 OH299064 10.125 4.421 8.167 -0.5062 0.1050 -0.0740 14814TIP3 H199065 10.045 4.441 8.118 -1.4640 0.7562 1.6550 14814TIP3 H299066 10.162 4.345 8.122 -2.0366 -0.1414 -1.0033 14815TIP3 OH299067 4.765 6.212 12.726 0.5904 0.4886 -0.1192 14815TIP3 H199068 4.678 6.218 12.763 0.9774 -0.1422 0.9228 14815TIP3 H299069 4.763 6.270 12.650 -1.4431 -1.2622 -1.5128 14816TIP3 OH299070 10.831 6.391 10.100 -0.0517 0.0343 0.2088 14816TIP3 H199071 10.811 6.399 10.193 -2.5491 -0.5126 -0.2052 14816TIP3 H299072 10.851 6.480 10.071 1.4389 0.1067 1.3586 14817TIP3 OH299073 -0.020 6.974 9.209 0.0867 0.5725 -0.4829 14817TIP3 H199074 -0.007 6.879 9.197 -1.2311 0.3448 -0.2019 14817TIP3 H299075 0.036 7.013 9.142 0.7789 -0.3938 -0.5021 14818TIP3 OH299076 9.319 6.020 13.338 0.1666 0.2970 0.2063 14818TIP3 H199077 9.258 6.017 13.265 1.7157 -1.3244 -1.0858 14818TIP3 H299078 9.346 5.929 13.351 2.5451 0.9844 0.4904 14819TIP3 OH299079 11.226 7.753 10.737 -1.0142 0.2185 0.3956 14819TIP3 H199080 11.166 7.706 10.679 -0.3209 0.6986 -0.7411 14819TIP3 H299081 11.295 7.689 10.756 -0.1639 0.6578 -1.0092 14820TIP3 OH299082 2.205 0.364 12.531 -0.1394 -0.3697 0.2316 14820TIP3 H199083 2.231 0.284 12.576 -0.2961 -0.3362 0.3826 14820TIP3 H299084 2.153 0.334 12.457 -1.2308 -0.3622 0.9742 14821TIP3 OH299085 9.313 4.998 9.958 -0.3279 0.7330 -0.2116 14821TIP3 H199086 9.346 4.919 9.916 0.0428 0.4987 0.4936 14821TIP3 H299087 9.368 5.007 10.036 -1.0781 1.0782 0.2805 14822TIP3 OH299088 7.160 3.790 14.827 -0.6753 -0.3371 0.4696 14822TIP3 H199089 7.120 3.877 14.818 0.1527 0.0115 0.0427 14822TIP3 H299090 7.086 3.731 14.842 -1.1505 0.6291 2.2819 14823TIP3 OH299091 5.905 0.549 12.127 0.3452 -0.3007 -0.8526 14823TIP3 H199092 5.879 0.537 12.218 -0.9210 -2.3250 -1.4142 14823TIP3 H299093 5.874 0.637 12.105 -0.3655 -0.2261 0.3487 14824TIP3 OH299094 6.240 6.351 10.037 0.2831 -0.0214 -0.2297 14824TIP3 H199095 6.184 6.277 10.013 1.5104 -1.2708 0.5968 14824TIP3 H299096 6.282 6.377 9.955 1.4111 -1.6276 -0.2042 14825TIP3 OH299097 2.925 4.945 9.823 -0.1594 0.2489 -0.0931 14825TIP3 H199098 2.917 4.942 9.918 1.1924 -0.5777 0.0163 14825TIP3 H299099 2.844 4.987 9.794 -0.3963 0.9306 1.4398 14826TIP3 OH299100 1.531 10.073 8.734 -0.3230 -0.6239 0.8098 14826TIP3 H199101 1.461 10.010 8.750 -0.6962 -0.7203 -0.9662 14826TIP3 H299102 1.506 10.151 8.783 -1.4791 -0.7936 0.5058 14827TIP3 OH299103 11.001 9.211 14.399 -0.1463 -0.1177 -0.3700 14827TIP3 H199104 11.007 9.203 14.303 0.6821 -0.5348 -0.2903 14827TIP3 H299105 11.049 9.135 14.432 -2.1079 -1.0803 0.3868 14828TIP3 OH299106 2.272 5.037 8.052 0.7980 -0.6005 0.5606 14828TIP3 H199107 2.286 5.037 7.957 -2.1566 -0.0572 0.0316 14828TIP3 H299108 2.323 4.962 8.083 1.5341 -1.0380 -1.4943 14829TIP3 OH299109 5.300 1.355 8.781 -0.2093 0.1807 -0.1266 14829TIP3 H199110 5.268 1.442 8.757 -0.1994 0.0403 -0.6519 14829TIP3 H299111 5.231 1.295 8.754 -0.7104 0.1010 1.2329 14830TIP3 OH299112 8.742 5.696 14.211 -0.1348 -0.0953 0.4467 14830TIP3 H199113 8.724 5.773 14.265 -0.2975 1.2108 -1.3773 14830TIP3 H299114 8.753 5.731 14.122 -1.3043 -2.2723 -0.6449 14831TIP3 OH299115 7.409 11.081 10.222 -0.0691 0.5853 0.1150 14831TIP3 H199116 7.472 11.088 10.293 1.0580 -0.2348 -0.7753 14831TIP3 H299117 7.367 10.996 10.236 1.7643 -0.6470 -1.4286 14832TIP3 OH299118 0.815 9.010 10.509 -0.2718 0.1880 -0.0057 14832TIP3 H199119 0.851 9.098 10.510 -0.4526 0.2579 0.6279 14832TIP3 H299120 0.721 9.022 10.514 -0.2379 -0.0655 1.8995 14833TIP3 OH299121 3.631 8.904 7.601 0.2364 0.2414 0.3533 14833TIP3 H199122 3.573 8.877 7.529 0.0400 -0.9364 0.9379 14833TIP3 H299123 3.582 8.972 7.647 -0.7802 -0.8663 0.9493 14834TIP3 OH299124 7.524 3.339 13.118 -0.1014 -0.2499 -0.2337 14834TIP3 H199125 7.587 3.303 13.179 -1.1259 -2.2447 -0.2716 14834TIP3 H299126 7.571 3.345 13.035 0.1219 -1.5263 -0.2188 14835TIP3 OH299127 10.792 9.601 14.669 0.0237 0.7974 -0.2795 14835TIP3 H199128 10.717 9.657 14.687 -1.7589 -0.7120 -2.3663 14835TIP3 H299129 10.794 9.538 14.741 -1.0198 0.5808 -0.4331 14836TIP3 OH299130 6.813 10.769 12.143 -0.1876 -0.3177 -0.1068 14836TIP3 H199131 6.720 10.788 12.132 -0.2217 -0.4220 -0.0070 14836TIP3 H299132 6.853 10.792 12.059 -0.0234 1.3676 0.3836 14837TIP3 OH299133 6.585 0.715 12.489 -0.5673 0.0783 0.0668 14837TIP3 H199134 6.538 0.750 12.564 -0.6980 0.4817 -0.2000 14837TIP3 H299135 6.583 0.620 12.501 1.9084 0.1819 2.0905 14838TIP3 OH299136 11.500 7.554 10.065 -0.3554 0.7692 -0.2588 14838TIP3 H199137 11.544 7.606 10.132 0.9524 -0.8877 0.2536 14838TIP3 H299138 11.418 7.601 10.048 1.1215 3.4525 -0.5300 14839TIP3 OH299139 4.636 0.110 9.479 0.3920 -0.3101 -0.0031 14839TIP3 H199140 4.543 0.116 9.500 0.1307 1.5437 -1.4437 14839TIP3 H299141 4.644 0.027 9.431 0.1222 -2.0388 2.7013 14840TIP3 OH299142 9.415 0.043 11.439 -0.1463 -0.2519 0.3042 14840TIP3 H199143 9.333 0.091 11.433 0.6135 1.3998 2.1768 14840TIP3 H299144 9.410 -0.022 11.369 -1.4109 2.3000 -2.1635 14841TIP3 OH299145 10.269 3.442 11.303 -0.2222 0.0232 0.1672 14841TIP3 H199146 10.226 3.372 11.351 -0.0148 -2.0140 -2.4362 14841TIP3 H299147 10.220 3.449 11.221 0.6769 1.9324 -0.2684 14842TIP3 OH299148 5.022 6.524 10.584 0.3389 -0.4964 -0.1067 14842TIP3 H199149 4.929 6.536 10.565 0.2970 -0.0643 0.3253 14842TIP3 H299150 5.024 6.461 10.656 0.3528 -0.2172 0.1423 14843TIP3 OH299151 6.282 6.387 15.582 0.0886 -0.0995 0.3812 14843TIP3 H199152 6.315 6.459 15.527 0.2506 1.6298 2.5666 14843TIP3 H299153 6.357 6.329 15.593 0.1819 -0.2268 -0.7960 14844TIP3 OH299154 0.830 1.232 12.644 0.5569 0.1935 -0.3100 14844TIP3 H199155 0.749 1.204 12.601 -0.0579 -0.9080 1.4176 14844TIP3 H299156 0.807 1.234 12.738 1.5956 3.1990 -0.0078 14845TIP3 OH299157 0.378 5.378 14.729 -0.1159 0.1116 -0.5018 14845TIP3 H199158 0.421 5.295 14.748 -0.5575 0.1114 0.5758 14845TIP3 H299159 0.301 5.379 14.786 0.5571 1.8007 0.4695 14846TIP3 OH299160 10.377 0.092 9.597 0.3852 -0.0484 0.5282 14846TIP3 H199161 10.342 0.089 9.687 0.8413 0.6318 0.7330 14846TIP3 H299162 10.441 0.163 9.599 -0.1970 0.5137 -0.5606 14847TIP3 OH299163 4.604 6.025 9.850 0.1528 -0.1426 0.6041 14847TIP3 H199164 4.619 5.931 9.837 1.3339 0.1778 -0.4730 14847TIP3 H299165 4.662 6.068 9.788 0.7066 1.3522 2.0837 14848TIP3 OH299166 8.727 10.269 8.756 0.1888 -0.3536 0.0279 14848TIP3 H199167 8.696 10.226 8.676 0.1016 0.7652 -0.5656 14848TIP3 H299168 8.821 10.279 8.743 0.1279 0.1070 -0.0773 14849TIP3 OH299169 7.460 0.244 12.854 -0.2206 0.4181 -0.5778 14849TIP3 H199170 7.469 0.243 12.758 0.8722 -2.9498 -0.5685 14849TIP3 H299171 7.367 0.230 12.869 -0.2084 -0.4199 -1.1943 14850TIP3 OH299172 8.680 0.961 12.281 0.0554 -0.0617 -0.0768 14850TIP3 H199173 8.719 0.958 12.193 1.6418 0.2841 0.5755 14850TIP3 H299174 8.755 0.974 12.340 -0.8819 -1.0610 1.4031 14851TIP3 OH299175 2.271 5.663 9.581 -0.3327 -0.5132 -0.0696 14851TIP3 H199176 2.244 5.694 9.495 0.3799 -1.4430 -0.6617 14851TIP3 H299177 2.267 5.740 9.638 -3.4672 -0.4239 -0.2384 14852TIP3 OH299178 10.727 9.109 10.568 0.0857 0.6435 -0.4398 14852TIP3 H199179 10.762 9.102 10.657 -0.6020 -1.7469 -0.2942 14852TIP3 H299180 10.632 9.099 10.580 -0.0203 0.4026 -1.4412 14853TIP3 OH299181 4.194 11.035 21.187 -0.1156 0.0077 -0.2596 14853TIP3 H199182 4.273 11.066 21.143 -0.6655 -0.3432 -1.5776 14853TIP3 H299183 4.213 11.043 21.280 0.3950 2.6654 -0.5073 14854TIP3 OH299184 8.947 6.791 8.199 0.0596 0.5806 0.0481 14854TIP3 H199185 8.914 6.727 8.261 -0.7603 1.2843 0.3546 14854TIP3 H299186 9.042 6.781 8.202 -0.0721 -1.0389 -0.3760 14855TIP3 OH299187 3.317 5.783 8.960 0.4703 0.3803 -0.2993 14855TIP3 H199188 3.242 5.816 9.009 0.4089 0.5661 -0.5157 14855TIP3 H299189 3.285 5.705 8.916 0.8237 -0.4163 0.8196 14856TIP3 OH299190 9.779 1.729 11.219 0.3038 0.2429 0.4819 14856TIP3 H199191 9.723 1.789 11.268 -0.7582 -0.2030 -0.1570 14856TIP3 H299192 9.737 1.644 11.227 -0.2613 0.2696 -1.7031 14857TIP3 OH299193 5.621 0.694 9.417 -0.1488 0.3807 0.2729 14857TIP3 H199194 5.618 0.757 9.345 -0.2928 1.5719 1.2956 14857TIP3 H299195 5.688 0.728 9.476 0.2209 -0.7719 0.5483 14858TIP3 OH299196 5.276 9.148 14.086 -0.0737 0.5108 -0.3062 14858TIP3 H199197 5.367 9.175 14.088 0.4749 -1.0588 -1.6733 14858TIP3 H299198 5.275 9.063 14.130 -0.7798 0.2780 -0.7526 14859TIP3 OH299199 9.879 3.384 2.050 0.5504 0.4639 0.4334 14859TIP3 H199200 9.969 3.355 2.060 0.4069 0.5109 2.1283 14859TIP3 H299201 9.869 3.401 1.956 1.4963 -2.1078 -0.2054 14860TIP3 OH299202 6.132 5.478 14.516 -0.4506 -0.0165 -0.5921 14860TIP3 H199203 6.157 5.398 14.469 -0.0484 -0.0957 -0.2527 14860TIP3 H299204 6.079 5.527 14.454 0.9669 0.3892 -1.5234 14861TIP3 OH299205 11.030 10.404 12.342 0.4264 0.1842 -0.0123 14861TIP3 H199206 10.991 10.346 12.407 0.9456 0.1083 0.2350 14861TIP3 H299207 10.958 10.459 12.312 -0.2148 -0.9822 -0.6903 14862TIP3 OH299208 4.171 9.284 9.449 -0.7296 0.1458 0.0526 14862TIP3 H199209 4.218 9.210 9.411 -2.4199 -0.6608 -0.5611 14862TIP3 H299210 4.210 9.361 9.409 0.8966 -0.3903 0.5186 14863TIP3 OH299211 8.456 8.636 9.821 -0.0715 0.4010 -0.2676 14863TIP3 H199212 8.525 8.668 9.878 -0.1014 -1.0732 0.6509 14863TIP3 H299213 8.430 8.552 9.859 -1.0887 0.0503 -1.6426 14864TIP3 OH299214 7.993 5.088 13.120 -0.2047 -0.1879 0.4792 14864TIP3 H199215 7.997 5.119 13.030 -1.8782 0.5445 0.6184 14864TIP3 H299216 7.912 5.037 13.124 -0.6006 0.5005 1.7657 14865TIP3 OH299217 10.605 6.793 14.219 0.6826 0.2668 -0.4126 14865TIP3 H199218 10.554 6.866 14.184 0.5876 -0.3738 -1.6497 14865TIP3 H299219 10.595 6.800 14.314 -0.4600 1.0505 -0.5761 14866TIP3 OH299220 9.708 10.556 10.653 0.6792 0.5381 -0.0442 14866TIP3 H199221 9.622 10.571 10.693 1.0286 1.5804 0.3363 14866TIP3 H299222 9.729 10.638 10.610 1.5272 0.3190 -0.0582 14867TIP3 OH299223 6.144 4.523 14.342 0.4156 -0.2957 0.3440 14867TIP3 H199224 6.078 4.587 14.315 0.3846 -0.4485 0.0576 14867TIP3 H299225 6.149 4.533 14.437 2.0866 1.7553 0.1176 14868TIP3 OH299226 9.371 7.606 14.929 -0.1280 0.2742 0.5258 14868TIP3 H199227 9.358 7.590 15.023 -0.4209 1.5866 0.7227 14868TIP3 H299228 9.449 7.660 14.925 -1.2514 1.9334 0.1876 14869TIP3 OH299229 5.795 2.460 21.928 -0.2282 -0.1164 -0.5208 14869TIP3 H199230 5.710 2.443 21.885 -0.6066 1.0795 -0.2867 14869TIP3 H299231 5.856 2.471 21.855 -0.7146 1.1245 -0.7793 14870TIP3 OH299232 0.267 8.527 14.453 0.2938 0.0813 -0.0353 14870TIP3 H199233 0.253 8.592 14.385 -1.7392 0.3801 0.6083 14870TIP3 H299234 0.216 8.559 14.528 -0.2435 -1.8984 0.5108 14871TIP3 OH299235 8.257 3.831 13.868 -0.1245 0.1465 -0.4818 14871TIP3 H199236 8.258 3.915 13.914 1.3755 0.3049 -0.7404 14871TIP3 H299237 8.298 3.770 13.930 0.4913 0.0288 -0.9897 14872TIP3 OH299238 0.115 0.972 14.258 0.1079 0.1700 -0.0067 14872TIP3 H199239 0.073 0.886 14.265 -0.4369 0.4059 -0.3349 14872TIP3 H299240 0.059 1.021 14.198 1.6747 -0.0134 -1.6982 14873TIP3 OH299241 9.718 9.555 13.707 0.1325 -0.8698 -0.2960 14873TIP3 H199242 9.648 9.620 13.718 1.6641 1.1798 -2.0156 14873TIP3 H299243 9.674 9.479 13.669 -1.6395 -0.7581 1.3919 14874TIP3 OH299244 7.956 7.875 13.480 0.5062 -0.2443 -0.4968 14874TIP3 H199245 7.977 7.851 13.390 0.9709 -0.9943 -0.1933 14874TIP3 H299246 7.860 7.879 13.481 0.4401 -1.2686 -0.7816 14875TIP3 OH299247 6.738 0.062 7.077 0.1490 0.0257 -0.0469 14875TIP3 H199248 6.830 0.088 7.079 0.1508 0.1676 3.2121 14875TIP3 H299249 6.690 0.142 7.098 -0.4972 -0.6305 1.0671 14876TIP3 OH299250 0.126 6.255 9.197 0.1890 0.4047 -0.2850 14876TIP3 H199251 0.039 6.261 9.158 -0.5478 -0.5939 1.1021 14876TIP3 H299252 0.130 6.167 9.234 1.7699 0.4600 -0.2381 14877TIP3 OH299253 5.074 9.184 9.370 0.3565 -0.3284 0.7611 14877TIP3 H199254 5.107 9.234 9.296 -2.1068 -0.1276 -0.2707 14877TIP3 H299255 5.080 9.093 9.342 0.3692 -0.3210 0.7380 14878TIP3 OH299256 3.026 5.413 10.243 0.3115 0.0880 -0.2567 14878TIP3 H199257 3.087 5.443 10.175 -1.7384 -1.0706 -2.7877 14878TIP3 H299258 3.038 5.318 10.246 -0.9026 -0.0968 -0.4245 14879TIP3 OH299259 5.828 9.941 11.667 -0.8380 0.1916 0.1087 14879TIP3 H199260 5.806 9.888 11.590 2.4754 1.2259 -1.7823 14879TIP3 H299261 5.892 9.889 11.714 -2.8151 -0.4155 2.2890 14880TIP3 OH299262 4.577 3.487 8.444 0.1034 0.5680 -0.3092 14880TIP3 H199263 4.558 3.581 8.436 -0.5480 0.5050 0.4074 14880TIP3 H299264 4.492 3.446 8.456 0.5297 0.1511 1.7592 14881TIP3 OH299265 8.587 2.432 8.837 -0.1074 0.1392 0.4385 14881TIP3 H199266 8.528 2.507 8.853 1.0748 1.2414 -0.2037 14881TIP3 H299267 8.587 2.422 8.742 0.7271 0.1417 0.4374 14882TIP3 OH299268 0.769 2.644 13.407 -0.0265 0.1825 -0.4175 14882TIP3 H199269 0.854 2.606 13.428 0.3951 0.3993 -1.6257 14882TIP3 H299270 0.765 2.724 13.458 0.3164 -0.0382 -0.0426 14883TIP3 OH299271 9.479 11.553 8.798 0.0060 0.0979 -0.3783 14883TIP3 H199272 9.449 11.475 8.843 -2.4345 -0.3584 -2.5679 14883TIP3 H299273 9.554 11.523 8.746 1.4277 0.1410 1.5537 14884TIP3 OH299274 5.111 2.753 15.772 -0.5366 0.3281 0.0915 14884TIP3 H199275 5.094 2.843 15.801 -2.1437 0.1068 -0.0849 14884TIP3 H299276 5.189 2.760 15.717 1.2088 1.1168 2.5152 14885TIP3 OH299277 6.266 1.794 8.416 0.2572 -0.1767 0.0775 14885TIP3 H199278 6.284 1.872 8.363 -0.9194 -0.4242 -0.7319 14885TIP3 H299279 6.229 1.829 8.497 -0.5444 0.1186 -0.3986 14886TIP3 OH299280 6.720 7.086 11.794 0.3701 -0.6242 -0.0973 14886TIP3 H199281 6.631 7.054 11.776 0.1134 -0.0773 0.1762 14886TIP3 H299282 6.707 7.170 11.837 1.0256 0.2038 -1.4224 14887TIP3 OH299283 2.442 6.564 12.863 -0.8948 -0.3490 -0.3492 14887TIP3 H199284 2.466 6.510 12.939 1.3936 0.4591 -0.4156 14887TIP3 H299285 2.349 6.580 12.874 -1.3332 -2.9198 0.5596 14888TIP3 OH299286 2.903 10.798 13.196 -0.4978 0.2979 -0.0822 14888TIP3 H199287 2.875 10.758 13.278 0.7782 0.1319 0.2969 14888TIP3 H299288 2.964 10.867 13.223 -0.5807 0.6804 -0.8562 14889TIP3 OH299289 9.503 10.803 11.412 0.1747 0.3830 -0.1241 14889TIP3 H199290 9.575 10.779 11.355 -1.7639 -0.3005 -2.4419 14889TIP3 H299291 9.508 10.741 11.485 0.3541 -1.4510 -1.6407 14890TIP3 OH299292 8.187 3.435 11.984 0.3665 -0.1616 0.1961 14890TIP3 H199293 8.178 3.530 11.979 1.0444 -0.1637 -2.8162 14890TIP3 H299294 8.123 3.408 12.050 -1.9712 2.1279 -0.9736 14891TIP3 OH299295 6.711 10.865 10.734 0.1286 0.8288 0.0983 14891TIP3 H199296 6.766 10.888 10.809 0.3473 0.5528 0.0237 14891TIP3 H299297 6.734 10.775 10.714 -2.2791 -0.2810 1.7642 14892TIP3 OH299298 10.242 0.246 7.864 -0.4394 0.1416 -0.5429 14892TIP3 H199299 10.238 0.155 7.892 -0.7458 -0.2589 -1.8444 14892TIP3 H299300 10.313 0.284 7.915 -0.1761 -0.8768 -0.1448 14893TIP3 OH299301 7.452 9.464 9.635 0.0252 0.1268 0.0489 14893TIP3 H199302 7.515 9.515 9.583 0.0232 0.0635 -0.0157 14893TIP3 H299303 7.412 9.528 9.693 1.0912 -0.0456 1.0185 14894TIP3 OH299304 1.149 9.125 14.200 0.0594 -0.0558 1.0589 14894TIP3 H199305 1.130 9.080 14.118 1.5087 0.6042 0.3112 14894TIP3 H299306 1.208 9.066 14.247 -1.6330 -0.9324 2.1730 14895TIP3 OH299307 1.963 5.633 14.594 0.6041 -0.7313 0.0418 14895TIP3 H199308 2.022 5.600 14.662 2.1925 -0.1076 -0.9710 14895TIP3 H299309 1.965 5.728 14.604 0.6942 -0.6419 -0.7285 14896TIP3 OH299310 6.507 4.652 9.730 -0.3861 -0.0055 0.4119 14896TIP3 H199311 6.454 4.722 9.766 -0.9721 0.6481 -1.6140 14896TIP3 H299312 6.596 4.687 9.726 -0.2643 -0.1839 1.4288 14897TIP3 OH299313 11.534 2.560 8.095 0.1646 0.0591 0.1044 14897TIP3 H199314 11.558 2.559 8.002 -0.0684 0.7862 0.0322 14897TIP3 H299315 11.466 2.494 8.103 0.7093 -0.5410 -0.0922 14898TIP3 OH299316 10.268 2.544 12.805 -0.5358 0.4157 0.0634 14898TIP3 H199317 10.200 2.479 12.791 -2.5866 2.2645 0.8334 14898TIP3 H299318 10.241 2.619 12.753 1.6048 0.8111 -0.5829 14899TIP3 OH299319 11.531 1.580 12.802 -1.0418 0.0073 -0.2589 14899TIP3 H199320 11.462 1.549 12.861 0.2360 -1.4088 0.5883 14899TIP3 H299321 11.524 1.524 12.725 -1.1339 0.1598 -0.3594 14900TIP3 OH299322 10.587 7.802 11.461 -0.2542 -0.0898 -0.0568 14900TIP3 H199323 10.651 7.866 11.491 0.2616 -1.1249 1.1562 14900TIP3 H299324 10.513 7.812 11.522 0.8296 -2.2584 1.7834 14901TIP3 OH299325 2.437 1.194 12.813 -0.1580 -0.1595 -0.0866 14901TIP3 H199326 2.516 1.168 12.861 -1.1539 -1.9123 0.7151 14901TIP3 H299327 2.367 1.140 12.852 -1.5583 0.5828 -1.4796 14902TIP3 OH299328 8.744 7.730 14.783 -0.2769 0.3087 -0.1520 14902TIP3 H199329 8.680 7.709 14.715 -1.3664 1.2904 0.5195 14902TIP3 H299330 8.700 7.796 14.837 1.1657 0.7144 0.5725 14903TIP3 OH299331 9.232 11.599 11.973 -0.6211 0.4940 0.4129 14903TIP3 H199332 9.272 11.513 11.960 -0.5247 0.7225 -0.9107 14903TIP3 H299333 9.174 11.587 12.048 2.2492 0.2773 2.7644 14904TIP3 OH299334 11.204 4.615 10.099 0.4459 0.1758 -0.3867 14904TIP3 H199335 11.233 4.581 10.184 0.3194 0.1106 -0.3704 14904TIP3 H299336 11.260 4.692 10.085 0.9832 -0.2481 -0.5931 14905TIP3 OH299337 9.883 3.475 8.145 0.4602 -0.0066 0.0486 14905TIP3 H199338 9.955 3.496 8.204 0.1727 -0.7773 0.6758 14905TIP3 H299339 9.830 3.556 8.142 0.7663 0.2080 0.4182 14906TIP3 OH299340 8.034 8.179 8.825 0.2997 -0.2327 -0.5498 14906TIP3 H199341 7.968 8.172 8.756 -2.3294 0.3095 1.7047 14906TIP3 H299342 8.066 8.090 8.837 -2.3249 -1.1845 0.2419 14907TIP3 OH299343 11.301 6.144 13.932 -0.0674 -0.1260 1.0092 14907TIP3 H199344 11.269 6.075 13.875 -3.0249 1.1156 0.9536 14907TIP3 H299345 11.394 6.152 13.911 -0.4921 -1.3950 -1.8041 14908TIP3 OH299346 4.076 11.536 13.554 -0.1582 0.0198 -0.3992 14908TIP3 H199347 4.088 11.518 13.647 -0.5592 0.5127 -0.2451 14908TIP3 H299348 4.146 11.488 13.510 -0.7926 -1.3443 0.0403 14909TIP3 OH299349 2.007 4.412 10.917 -0.4918 -0.2828 0.5958 14909TIP3 H199350 2.008 4.321 10.948 -0.0900 -0.3415 0.4177 14909TIP3 H299351 1.962 4.460 10.987 0.9040 -0.3188 1.5601 14910TIP3 OH299352 5.492 3.250 7.932 0.3138 -0.1047 -0.3438 14910TIP3 H199353 5.515 3.252 8.025 -1.9322 2.3146 0.2686 14910TIP3 H299354 5.524 3.333 7.898 0.4870 -0.6618 -1.5995 14911TIP3 OH299355 4.445 5.360 14.156 -0.0031 0.1409 -0.0175 14911TIP3 H199356 4.461 5.454 14.142 -1.6827 0.5001 0.3337 14911TIP3 H299357 4.427 5.326 14.068 -0.9462 0.4757 0.0343 14912TIP3 OH299358 7.219 4.812 8.970 -0.4135 -0.4926 -0.6180 14912TIP3 H199359 7.127 4.794 8.991 -0.9954 2.5557 -0.0291 14912TIP3 H299360 7.268 4.763 9.036 -1.5737 -1.9452 -0.7562 14913TIP3 OH299361 7.461 10.888 14.063 -0.8445 0.0734 -0.0915 14913TIP3 H199362 7.534 10.949 14.065 -1.1395 0.4351 -0.1916 14913TIP3 H299363 7.470 10.840 13.981 -0.9521 0.4058 -0.2971 14914TIP3 OH299364 5.432 10.672 7.968 -0.1186 -0.0098 0.7102 14914TIP3 H199365 5.381 10.722 7.905 0.4498 0.5998 0.7292 14914TIP3 H299366 5.476 10.737 8.022 -1.7954 -0.4595 2.8016 14915TIP3 OH299367 3.094 7.736 8.270 -0.1318 0.0792 0.2221 14915TIP3 H199368 3.105 7.766 8.361 1.5561 0.0861 0.0626 14915TIP3 H299369 3.092 7.816 8.219 -0.1415 0.0509 0.1781 14916TIP3 OH299370 7.300 2.768 8.569 0.4930 0.1567 0.0499 14916TIP3 H199371 7.378 2.742 8.521 -0.0861 -0.5698 -0.5150 14916TIP3 H299372 7.228 2.725 8.523 -0.1950 0.4433 0.8396 14917TIP3 OH299373 9.877 9.064 12.043 -0.4588 -0.4925 0.1194 14917TIP3 H199374 9.963 9.029 12.064 0.3540 0.9689 -0.6294 14917TIP3 H299375 9.831 8.991 12.002 0.0711 -1.5578 1.3439 14918TIP3 OH299376 3.279 3.653 10.372 -0.5234 0.2258 0.1621 14918TIP3 H199377 3.258 3.560 10.384 0.6588 0.0699 1.0868 14918TIP3 H299378 3.327 3.656 10.289 0.3151 -0.1250 0.6356 14919TIP3 OH299379 2.723 11.601 10.099 -0.6278 -0.7219 1.1608 14919TIP3 H199380 2.774 11.523 10.080 -0.3712 -0.6347 1.5038 14919TIP3 H299381 2.638 11.584 10.058 -0.3421 -0.8791 0.6240 14920TIP3 OH299382 6.453 8.007 11.892 0.1271 -0.0974 0.3619 14920TIP3 H199383 6.535 8.035 11.852 -0.1792 -0.9577 -0.9195 14920TIP3 H299384 6.410 7.955 11.824 -2.6774 2.4143 0.0334 14921TIP3 OH299385 3.125 10.575 8.554 -0.2803 -0.1096 0.3593 14921TIP3 H199386 3.113 10.657 8.507 -1.6715 0.9804 2.4389 14921TIP3 H299387 3.220 10.562 8.557 -0.1167 0.4484 -1.5231 14922TIP3 OH299388 9.971 10.566 9.753 -0.6376 -0.0675 -0.0222 14922TIP3 H199389 9.990 10.577 9.846 -0.8228 1.1656 -0.1075 14922TIP3 H299390 9.895 10.622 9.737 0.7910 1.6392 -1.3509 14923TIP3 OH299391 8.238 5.960 10.495 0.2625 -0.0373 0.0727 14923TIP3 H199392 8.198 5.949 10.409 0.0018 -1.1851 0.3280 14923TIP3 H299393 8.329 5.983 10.477 -0.3955 2.5053 -0.5097 14924TIP3 OH299394 5.881 5.753 15.293 -0.7848 0.2184 0.2203 14924TIP3 H199395 5.911 5.762 15.383 -0.5373 1.3582 0.0394 14924TIP3 H299396 5.787 5.740 15.299 -0.6286 -0.7878 0.6774 14925TIP3 OH299397 0.724 3.534 12.982 0.5899 -0.1174 0.1318 14925TIP3 H199398 0.724 3.624 12.948 0.6421 -0.3929 -0.5976 14925TIP3 H299399 0.732 3.545 13.077 0.5516 0.6517 0.0526 14926TIP3 OH299400 7.025 0.491 12.693 0.9183 0.3342 0.1518 14926TIP3 H199401 6.945 0.488 12.641 -0.6431 0.7557 2.4173 14926TIP3 H299402 7.079 0.420 12.658 -1.1560 -1.1061 -0.3081 14927TIP3 OH299403 1.475 7.096 13.300 0.2250 -0.1816 -0.7261 14927TIP3 H199404 1.499 7.036 13.230 1.1114 0.0307 -0.6206 14927TIP3 H299405 1.421 7.044 13.360 -1.1953 -0.1582 -1.9441 14928TIP3 OH299406 7.838 9.699 9.590 0.5168 0.1977 0.1723 14928TIP3 H199407 7.854 9.646 9.668 -0.9810 0.3299 0.6134 14928TIP3 H299408 7.751 9.671 9.560 0.2140 1.5396 -0.2835 14929TIP3 OH299409 3.197 5.031 9.894 0.3927 0.0038 0.0491 14929TIP3 H199410 3.101 5.028 9.895 0.3774 0.6459 0.5982 14929TIP3 H299411 3.219 5.066 9.808 0.1526 -0.5771 -0.2555 14930TIP3 OH299412 1.353 9.772 13.412 0.0148 -0.5466 0.0541 14930TIP3 H199413 1.284 9.806 13.469 0.0413 -1.5525 0.7309 14930TIP3 H299414 1.311 9.700 13.364 0.4115 -0.7353 -0.0150 14931TIP3 OH299415 5.543 8.698 9.250 0.3580 -0.0574 -0.5031 14931TIP3 H199416 5.502 8.647 9.179 1.4125 -1.0800 -0.4038 14931TIP3 H299417 5.471 8.715 9.311 -0.2216 -0.5930 -1.0130 14932TIP3 OH299418 2.268 1.242 14.228 0.1626 0.1716 -0.0108 14932TIP3 H199419 2.192 1.209 14.181 -0.1421 0.0662 0.5510 14932TIP3 H299420 2.339 1.238 14.163 -0.3303 0.3939 -0.5719 14933TIP3 OH299421 8.445 6.858 13.069 0.0301 -0.6678 -0.1599 14933TIP3 H199422 8.493 6.885 13.147 1.1437 -2.2715 -0.2397 14933TIP3 H299423 8.404 6.776 13.094 -0.3346 -0.7469 -0.9896 14934TIP3 OH299424 3.212 10.903 11.907 -0.5287 0.1673 0.2448 14934TIP3 H199425 3.189 10.982 11.955 -0.0250 0.0802 0.6459 14934TIP3 H299426 3.257 10.848 11.972 1.6265 0.7135 -0.7072 14935TIP3 OH299427 4.164 7.341 13.127 -0.3978 0.1880 -0.0865 14935TIP3 H199428 4.209 7.267 13.168 -0.9219 -1.3220 -2.0805 14935TIP3 H299429 4.137 7.396 13.201 2.2850 -0.2223 1.3137 14936TIP3 OH299430 0.354 8.773 9.358 -0.0090 0.2397 0.0054 14936TIP3 H199431 0.426 8.819 9.315 1.3689 -0.1211 1.7841 14936TIP3 H299432 0.392 8.688 9.382 -1.4401 -0.4686 -0.1596 14937TIP3 OH299433 6.931 6.033 9.812 0.0916 0.6208 0.1656 14937TIP3 H199434 6.953 6.003 9.723 -0.7748 -0.1149 0.1802 14937TIP3 H299435 6.845 5.995 9.829 -0.8786 2.7564 0.3899 14938TIP3 OH299436 7.631 5.680 6.896 0.0296 0.2815 -0.3435 14938TIP3 H199437 7.662 5.590 6.900 1.6391 0.8398 1.2818 14938TIP3 H299438 7.585 5.693 6.979 -0.3594 0.9054 -0.6497 14939TIP3 OH299439 5.532 7.960 10.324 0.0774 0.6911 -0.9777 14939TIP3 H199440 5.472 7.977 10.251 -1.5053 -0.5601 -0.0628 14939TIP3 H299441 5.592 7.894 10.290 -2.2257 -1.8540 -0.5401 14940TIP3 OH299442 8.551 2.539 13.467 0.4748 -0.3214 0.3994 14940TIP3 H199443 8.511 2.526 13.552 1.1155 -0.8138 0.6351 14940TIP3 H299444 8.511 2.619 13.433 -0.3367 -0.5403 0.8263 14941TIP3 OH299445 9.309 0.053 9.377 -0.4877 -0.1801 0.2946 14941TIP3 H199446 9.222 0.034 9.412 -1.3977 2.2057 -0.4435 14941TIP3 H299447 9.292 0.092 9.291 1.2857 0.5024 0.2100 14942TIP3 OH299448 5.487 10.319 11.206 -0.0852 0.6941 1.0689 14942TIP3 H199449 5.456 10.233 11.178 0.4844 0.4061 1.3147 14942TIP3 H299450 5.579 10.321 11.179 -0.7938 2.3972 -1.7505 14943TIP3 OH299451 1.777 1.991 10.782 0.5289 0.3233 0.9247 14943TIP3 H199452 1.753 2.014 10.872 -1.6943 0.3536 0.3892 14943TIP3 H299453 1.755 1.899 10.774 0.8745 0.2808 0.4509 14944TIP3 OH299454 7.804 10.099 7.477 0.5994 0.0817 -0.5134 14944TIP3 H199455 7.849 10.050 7.408 0.1607 -1.3549 0.1967 14944TIP3 H299456 7.735 10.040 7.508 -0.5027 1.4662 -0.1964 14945TIP3 OH299457 5.163 2.590 8.542 -0.2996 -0.4509 0.3432 14945TIP3 H199458 5.205 2.535 8.476 -0.2831 -0.4278 0.3345 14945TIP3 H299459 5.117 2.657 8.493 -1.2928 -1.1376 0.3040 14946TIP3 OH299460 7.768 4.415 11.573 -0.0949 0.1365 0.4796 14946TIP3 H199461 7.813 4.432 11.490 -0.7714 -0.3691 -0.0010 14946TIP3 H299462 7.708 4.489 11.582 -0.4848 -0.1454 0.1923 14947TIP3 OH299463 3.766 8.129 7.766 -0.2954 0.3950 0.0395 14947TIP3 H199464 3.703 8.201 7.766 -0.8061 -0.0471 -0.3235 14947TIP3 H299465 3.820 8.144 7.844 -0.8239 0.8000 0.3301 14948TIP3 OH299466 0.587 10.681 10.016 0.0381 -0.1694 0.1366 14948TIP3 H199467 0.666 10.695 10.069 2.2296 -1.3620 -2.5467 14948TIP3 H299468 0.542 10.608 10.058 2.1672 -1.6702 -0.0174 14949TIP3 OH299469 3.715 3.916 12.952 0.2894 0.5593 -0.1025 14949TIP3 H199470 3.718 3.984 12.885 0.9694 -0.1615 -0.8312 14949TIP3 H299471 3.702 3.835 12.903 -3.1556 0.3654 0.9102 14950TIP3 OH299472 7.822 8.843 12.604 -0.0712 0.0832 -0.3347 14950TIP3 H199473 7.751 8.880 12.553 -1.6129 0.1774 1.7426 14950TIP3 H299474 7.780 8.812 12.685 1.8160 -2.3616 -0.1758 14951TIP3 OH299475 7.987 5.175 9.809 -0.0357 -0.3410 -0.1317 14951TIP3 H199476 7.906 5.146 9.851 -1.1699 -0.3711 -2.1598 14951TIP3 H299477 8.021 5.244 9.866 -1.7705 0.0223 0.5298 14952TIP3 OH299478 5.211 3.713 9.491 -0.3342 -0.1469 -0.0273 14952TIP3 H199479 5.264 3.633 9.487 0.5137 0.2952 1.3985 14952TIP3 H299480 5.121 3.683 9.480 0.1337 -0.9883 -1.8993 14953TIP3 OH299481 3.814 4.891 14.210 -0.1180 0.4046 -0.3234 14953TIP3 H199482 3.746 4.835 14.248 0.1964 0.6734 0.6805 14953TIP3 H299483 3.807 4.974 14.258 -0.2860 1.0811 -1.4838 14954TIP3 OH299484 2.678 10.021 9.318 -0.2007 0.2468 -0.2762 14954TIP3 H199485 2.684 10.098 9.261 -0.7875 1.3197 1.0628 14954TIP3 H299486 2.646 9.951 9.261 -1.6107 1.5078 -1.0826 14955TIP3 OH299487 0.767 2.010 9.214 -0.3258 -0.4350 -0.2881 14955TIP3 H199488 0.722 1.932 9.180 -0.2220 -0.4398 -0.4158 14955TIP3 H299489 0.697 2.073 9.231 -0.4921 -0.8065 0.4930 14956TIP3 OH299490 4.287 1.711 12.712 -0.2020 -0.0907 -0.0322 14956TIP3 H199491 4.210 1.767 12.699 1.1837 1.6841 -1.1100 14956TIP3 H299492 4.316 1.731 12.801 -0.1546 0.3717 -0.1462 14957TIP3 OH299493 5.425 4.452 11.725 -0.0025 -0.3534 -0.1307 14957TIP3 H199494 5.367 4.524 11.699 0.8514 -0.0808 -1.3786 14957TIP3 H299495 5.452 4.413 11.643 1.6523 -0.4153 0.4156 14958TIP3 OH299496 0.358 11.000 9.486 1.1276 -0.4958 -0.3866 14958TIP3 H199497 0.422 11.063 9.518 1.1496 -0.1397 -1.1090 14958TIP3 H299498 0.406 10.917 9.480 1.2298 -0.4762 0.0864 14959TIP3 OH299499 8.790 3.447 10.030 0.5971 0.2197 -0.3158 14959TIP3 H199500 8.707 3.402 10.047 0.7621 -0.0124 -0.1138 14959TIP3 H299501 8.840 3.437 10.111 0.9476 0.0743 -0.5476 14960TIP3 OH299502 6.507 8.504 9.422 0.0417 0.0914 -0.1733 14960TIP3 H199503 6.437 8.548 9.375 -0.3905 -0.8877 -0.4880 14960TIP3 H299504 6.538 8.437 9.360 -1.0248 -1.7209 1.1768 14961TIP3 OH299505 7.380 7.659 8.615 0.3649 -0.3071 -0.0545 14961TIP3 H199506 7.360 7.752 8.628 -1.7929 -0.5715 -0.9750 14961TIP3 H299507 7.469 7.648 8.649 0.2468 1.8407 1.1006 14962TIP3 OH299508 4.712 6.264 12.437 0.2129 -0.5110 0.2419 14962TIP3 H199509 4.785 6.265 12.375 -0.0371 -0.5495 -0.0581 14962TIP3 H299510 4.681 6.173 12.436 -1.1869 -0.0747 -1.2516 14963TIP3 OH299511 1.574 7.290 8.861 0.0496 0.1177 0.0210 14963TIP3 H199512 1.497 7.247 8.901 -1.3073 0.4001 -2.1330 14963TIP3 H299513 1.613 7.340 8.933 0.3877 -2.8591 2.0982 14964TIP3 OH299514 11.377 0.590 10.340 0.9367 -0.5157 0.2501 14964TIP3 H199515 11.283 0.597 10.355 0.5685 -0.4195 -1.8313 14964TIP3 H299516 11.416 0.592 10.428 -0.9980 -0.7834 1.1570 14965TIP3 OH299517 8.733 9.558 13.066 0.3799 0.3655 -0.2267 14965TIP3 H199518 8.685 9.478 13.089 -1.2432 1.1187 -0.8188 14965TIP3 H299519 8.703 9.623 13.129 0.7115 0.8343 -0.5410 14966TIP3 OH299520 9.793 10.029 12.219 0.5783 -0.7214 0.6754 14966TIP3 H199521 9.872 10.076 12.247 0.6572 -0.0868 -0.5503 14966TIP3 H299522 9.796 9.947 12.268 2.9172 -1.4521 -0.5237 14967TIP3 OH299523 9.715 1.175 14.308 0.2390 0.3284 0.2509 14967TIP3 H199524 9.801 1.196 14.343 0.3897 0.0667 0.0494 14967TIP3 H299525 9.657 1.173 14.384 0.3663 0.7361 0.3570 14968TIP3 OH299526 5.361 9.356 8.917 -0.3032 -0.2503 0.1353 14968TIP3 H199527 5.454 9.335 8.931 -0.1538 0.1593 -0.2079 14968TIP3 H299528 5.327 9.282 8.868 0.1145 0.0964 -0.7004 14969TIP3 OH299529 5.653 7.926 13.750 0.1799 -0.3432 0.0869 14969TIP3 H199530 5.637 7.945 13.658 0.8150 1.4624 0.3131 14969TIP3 H299531 5.581 7.868 13.775 -0.8619 0.3552 -1.1603 14970TIP3 OH299532 11.488 7.326 10.212 -0.6512 0.0741 -0.5812 14970TIP3 H199533 11.491 7.399 10.150 -1.9638 -0.0585 -0.8410 14970TIP3 H299534 11.458 7.251 10.160 1.7191 -0.9587 -0.5562 14971TIP3 OH299535 3.926 6.426 11.028 0.5395 0.0970 0.0981 14971TIP3 H199536 3.988 6.498 11.018 0.0187 0.4944 -0.3129 14971TIP3 H299537 3.849 6.466 11.068 0.6028 -0.4287 0.7806 14972TIP3 OH299538 2.270 9.138 9.271 0.9544 -0.8585 -0.1943 14972TIP3 H199539 2.286 9.047 9.244 1.5442 -0.9760 0.5037 14972TIP3 H299540 2.342 9.188 9.232 0.4834 -0.6405 -0.7978 14973TIP3 OH299541 3.133 10.038 10.961 0.1845 -0.1941 0.4497 14973TIP3 H199542 3.156 10.124 10.995 -2.0260 -0.1379 2.0762 14973TIP3 H299543 3.205 9.981 10.987 1.2037 0.9519 0.2251 14974TIP3 OH299544 0.333 9.597 12.515 0.2188 -0.0718 -0.4165 14974TIP3 H199545 0.355 9.681 12.475 0.3692 0.6001 1.0044 14974TIP3 H299546 0.346 9.611 12.609 -2.4322 -0.8322 0.1504 14975TIP3 OH299547 10.871 2.358 11.906 -0.4445 -0.1748 0.0544 14975TIP3 H199548 10.777 2.370 11.919 -1.1276 -1.3563 -2.9007 14975TIP3 H299549 10.882 2.362 11.811 2.6768 0.8743 0.3395 14976TIP3 OH299550 5.279 2.235 7.803 0.2452 -0.4560 -0.5887 14976TIP3 H199551 5.367 2.199 7.790 1.4466 1.4365 1.6783 14976TIP3 H299552 5.293 2.328 7.821 -2.0198 -0.4941 1.8720 14977TIP3 OH299553 3.090 2.542 13.035 -0.1010 -0.7851 0.1363 14977TIP3 H199554 3.022 2.605 13.011 0.4078 -0.2383 0.1044 14977TIP3 H299555 3.046 2.457 13.032 -1.1117 -0.3298 1.3627 14978TIP3 OH299556 3.836 7.990 8.996 -0.0012 -0.1569 -0.0784 14978TIP3 H199557 3.821 8.075 8.956 -1.3230 -0.7485 -0.9102 14978TIP3 H299558 3.929 7.989 9.018 0.3582 0.8975 -1.4703 14979TIP3 OH299559 9.185 7.768 8.288 -0.3916 0.0611 0.4107 14979TIP3 H199560 9.160 7.717 8.211 -2.4845 0.2401 0.9093 14979TIP3 H299561 9.135 7.729 8.359 -1.4736 2.2388 0.9540 14980TIP3 OH299562 11.572 0.758 10.187 -0.0350 -0.2986 -0.0395 14980TIP3 H199563 11.492 0.708 10.199 0.1023 -0.3689 0.5806 14980TIP3 H299564 11.631 0.728 10.256 0.2271 0.3598 0.0340 14981TIP3 OH299565 7.960 7.968 7.223 -0.1491 0.5999 -0.7847 14981TIP3 H199566 7.967 7.880 7.259 2.0833 0.9982 -0.0467 14981TIP3 H299567 7.872 7.997 7.245 -0.7843 -1.2907 -0.7141 14982TIP3 OH299568 8.690 0.655 8.300 -0.2382 0.0011 -0.0012 14982TIP3 H199569 8.602 0.641 8.335 0.0903 -1.9087 0.1579 14982TIP3 H299570 8.726 0.726 8.354 -1.2223 -0.0357 0.7468 14983TIP3 OH299571 5.326 8.761 12.687 -0.4244 0.7446 -0.6103 14983TIP3 H199572 5.309 8.749 12.593 -1.6109 -1.0456 -0.2207 14983TIP3 H299573 5.252 8.814 12.718 -1.0595 -0.2412 -0.3814 14984TIP3 OH299574 7.513 11.354 12.702 -0.4885 -0.0231 0.0292 14984TIP3 H199575 7.449 11.294 12.664 1.3523 0.2843 -4.0517 14984TIP3 H299576 7.564 11.299 12.762 -1.3924 -1.5177 -0.5144 14985TIP3 OH299577 0.111 10.814 11.642 0.6132 -0.0304 -0.0791 14985TIP3 H199578 0.165 10.891 11.658 -0.5762 0.8087 0.0078 14985TIP3 H299579 0.054 10.839 11.570 -0.7741 -0.2923 0.8927 14986TIP3 OH299580 6.309 5.049 14.947 0.2621 0.2688 0.2450 14986TIP3 H199581 6.403 5.053 14.962 0.4499 -0.7387 -0.4885 14986TIP3 H299582 6.294 5.110 14.874 0.7212 -1.1215 -1.0773 14987TIP3 OH299583 10.110 4.456 9.082 0.5508 0.0837 -0.4493 14987TIP3 H199584 10.025 4.493 9.107 1.4364 1.6971 0.3201 14987TIP3 H299585 10.158 4.530 9.046 0.8473 -1.2880 -3.1266 14988TIP3 OH299586 2.941 1.464 8.511 -0.3509 -0.9044 0.0705 14988TIP3 H199587 2.935 1.481 8.605 2.3348 0.2687 0.1208 14988TIP3 H299588 2.949 1.369 8.505 -0.3380 -0.9811 1.0613 14989TIP3 OH299589 8.609 7.686 8.094 -0.0781 0.4624 -0.1003 14989TIP3 H199590 8.684 7.672 8.152 -0.2314 1.0410 0.2370 14989TIP3 H299591 8.609 7.780 8.077 -1.5221 0.6948 0.9982 14990TIP3 OH299592 0.745 1.460 9.236 0.1506 -0.5366 -0.5641 14990TIP3 H199593 0.672 1.430 9.182 1.2969 -3.2103 -0.7706 14990TIP3 H299594 0.711 1.457 9.326 -0.4161 -0.4457 -0.7758 14991TIP3 OH299595 10.827 3.511 7.757 -0.5237 -0.1143 0.4905 14991TIP3 H199596 10.904 3.499 7.812 -0.0283 0.0568 -0.1557 14991TIP3 H299597 10.766 3.444 7.786 0.4740 -1.3075 -0.0409 14992TIP3 OH299598 7.951 9.208 10.399 0.4169 -0.2985 -0.3235 14992TIP3 H199599 7.946 9.137 10.335 0.2525 1.9498 -2.9636 14992TIP3 H299600 7.971 9.286 10.348 2.6995 1.3206 2.6621 14993TIP3 OH299601 2.110 9.433 11.183 -0.0014 0.1387 -0.0437 14993TIP3 H199602 2.018 9.437 11.212 0.0636 1.1617 0.0707 14993TIP3 H299603 2.159 9.467 11.258 0.4704 -0.3782 -0.1188 14994TIP3 OH299604 7.344 6.665 10.526 0.1117 -0.0501 -0.2950 14994TIP3 H199605 7.410 6.603 10.492 1.3467 0.9862 0.1207 14994TIP3 H299606 7.310 6.623 10.605 0.7132 -0.3528 -0.1907 14995TIP3 OH299607 8.899 7.781 10.881 -0.0590 0.3018 -0.3178 14995TIP3 H199608 8.938 7.753 10.798 3.0661 -0.3877 1.2083 14995TIP3 H299609 8.893 7.700 10.932 -4.4012 0.2366 -0.6071 14996TIP3 OH299610 7.135 8.080 8.378 -0.0259 0.2824 -0.3433 14996TIP3 H199611 7.093 8.142 8.437 0.4939 -0.2474 0.6236 14996TIP3 H299612 7.174 8.134 8.309 1.7568 1.2318 1.3018 14997TIP3 OH299613 11.354 2.766 13.786 0.7433 -0.0744 0.3712 14997TIP3 H199614 11.426 2.774 13.848 0.6811 -0.2739 0.4667 14997TIP3 H299615 11.386 2.811 13.707 -1.0689 5.0061 2.1207 14998TIP3 OH299616 5.941 11.513 11.031 0.0942 -0.5707 -0.2149 14998TIP3 H199617 5.922 11.424 11.061 1.0586 -0.7596 -0.1091 14998TIP3 H299618 6.029 11.506 10.994 -0.3300 0.0706 -1.3718 14999TIP3 OH299619 11.309 0.865 9.933 -0.3553 0.0877 -0.4244 14999TIP3 H199620 11.377 0.889 9.869 -2.9618 2.2669 -2.6717 14999TIP3 H299621 11.278 0.779 9.903 -0.2558 0.2243 -0.9407 15000TIP3 OH299622 7.819 9.401 12.921 -0.3206 -0.1611 -0.2231 15000TIP3 H199623 7.829 9.307 12.910 0.7348 -0.2341 1.0362 15000TIP3 H299624 7.741 9.423 12.871 0.1421 -1.4783 -1.6210 15001TIP3 OH299625 4.232 3.072 9.364 0.6687 -0.5686 0.0038 15001TIP3 H199626 4.142 3.050 9.388 0.9135 -2.0128 -0.3105 15001TIP3 H299627 4.285 3.041 9.437 0.9984 -0.6821 -0.2800 15002TIP3 OH299628 1.528 7.436 11.359 -0.4499 -0.2386 -0.2952 15002TIP3 H199629 1.572 7.370 11.412 0.7182 1.6948 1.2963 15002TIP3 H299630 1.444 7.451 11.404 -0.5618 -0.3820 -0.4545 15003TIP3 OH299631 5.637 3.496 8.262 -0.3483 0.0756 -0.4977 15003TIP3 H199632 5.611 3.410 8.229 -0.3737 0.4940 -1.6232 15003TIP3 H299633 5.608 3.497 8.353 1.2997 -1.7869 0.1054 15004TIP3 OH299634 6.256 2.737 8.326 0.6617 -0.6058 -0.0173 15004TIP3 H199635 6.219 2.667 8.380 1.5619 -1.1846 -0.1364 15004TIP3 H299636 6.333 2.766 8.374 0.0371 0.6563 0.2749 15005TIP3 OH299637 8.206 9.817 8.199 -0.4610 0.0921 0.2479 15005TIP3 H199638 8.195 9.880 8.127 1.5807 -0.2515 -0.4288 15005TIP3 H299639 8.185 9.867 8.278 1.1144 1.6866 -0.2667 15006TIP3 OH299640 4.056 10.739 11.910 -0.2667 0.1484 -0.3558 15006TIP3 H199641 4.064 10.759 12.003 -0.3532 -2.2302 0.2281 15006TIP3 H299642 3.998 10.808 11.875 1.8975 2.6760 0.7004 15007TIP3 OH299643 8.444 8.624 11.164 -0.0136 -0.1354 0.2387 15007TIP3 H199644 8.396 8.704 11.141 1.0784 0.3709 -0.3747 15007TIP3 H299645 8.392 8.584 11.233 -0.5456 1.1583 0.6253 15008TIP3 OH299646 6.356 4.381 10.827 0.9390 0.6224 0.5594 15008TIP3 H199647 6.407 4.459 10.849 0.3283 1.1387 0.1752 15008TIP3 H299648 6.288 4.377 10.894 0.3441 1.0128 -0.0116 15009TIP3 OH299649 4.048 8.907 9.550 0.0818 -0.2648 -0.3331 15009TIP3 H199650 4.126 8.851 9.549 0.2882 0.0192 -1.2584 15009TIP3 H299651 4.049 8.948 9.636 0.4923 -0.9106 -0.0257 15010TIP3 OH299652 10.445 10.583 9.211 0.0903 -0.1900 0.2660 15010TIP3 H199653 10.356 10.550 9.222 -0.1156 -0.0356 -0.7891 15010TIP3 H299654 10.441 10.673 9.243 -0.1087 -0.2173 0.3223 15011TIP3 OH299655 8.592 9.943 8.953 -0.6855 0.5170 -0.0432 15011TIP3 H199656 8.606 9.915 9.043 2.3591 0.5177 -0.4216 15011TIP3 H299657 8.570 10.036 8.959 -1.0956 0.3778 0.7024 15012TIP3 OH299658 8.676 1.055 14.888 -0.5554 -0.2190 0.5484 15012TIP3 H199659 8.733 1.042 14.812 -0.5362 0.5868 0.4184 15012TIP3 H299660 8.735 1.087 14.956 -0.7908 0.2996 0.5122 15013TIP3 OH299661 0.271 0.743 11.225 0.3489 -0.2332 0.2547 15013TIP3 H199662 0.353 0.695 11.232 -0.1618 -1.2265 -0.3142 15013TIP3 H299663 0.283 0.801 11.149 0.4048 -0.6348 -0.0460 15014TIP3 OH299664 4.312 9.790 14.111 -0.5179 -0.7362 0.9057 15014TIP3 H199665 4.382 9.728 14.092 0.0206 0.6214 -2.0510 15014TIP3 H299666 4.357 9.867 14.146 -0.3330 0.4109 -1.6658 15015TIP3 OH299667 10.708 3.034 12.950 0.0937 0.2547 0.5772 15015TIP3 H199668 10.708 3.077 13.036 -0.9968 1.4314 0.0243 15015TIP3 H299669 10.650 2.958 12.961 -0.3808 0.6396 0.7852 15016TIP3 OH299670 4.209 7.108 13.691 -0.5066 1.0976 -0.0218 15016TIP3 H199671 4.200 7.203 13.688 -0.6992 1.0835 0.0567 15016TIP3 H299672 4.263 7.092 13.769 1.7401 1.2784 -1.4729 15017TIP3 OH299673 8.563 9.227 7.582 -0.4196 0.0079 -0.1040 15017TIP3 H199674 8.487 9.278 7.552 0.1961 0.0967 -1.6088 15017TIP3 H299675 8.638 9.276 7.549 0.2010 -2.0732 -2.0879 15018TIP3 OH299676 2.968 3.409 12.739 0.0593 0.2530 0.7531 15018TIP3 H199677 2.890 3.360 12.766 -0.9135 -0.4169 -2.7428 15018TIP3 H299678 2.933 3.485 12.693 1.3685 -0.3187 -1.3409 15019TIP3 OH299679 11.178 5.431 11.716 -0.9042 -0.1730 0.0151 15019TIP3 H199680 11.264 5.388 11.717 0.4834 2.3461 0.4294 15019TIP3 H299681 11.182 5.488 11.639 -0.6571 2.6262 1.9277 15020TIP3 OH299682 0.024 1.308 8.136 -0.0949 -0.1463 0.0632 15020TIP3 H199683 0.048 1.216 8.147 1.9509 0.4042 0.5746 15020TIP3 H299684 0.061 1.352 8.212 -0.5873 1.1868 -0.4348 15021TIP3 OH299685 9.974 1.459 14.204 0.3689 0.7368 -0.2911 15021TIP3 H199686 9.900 1.517 14.219 0.4893 0.6641 0.6463 15021TIP3 H299687 9.939 1.371 14.216 0.3120 0.6241 -1.1734 15022TIP3 OH299688 9.723 9.376 10.206 0.0436 -0.0155 -0.0885 15022TIP3 H199689 9.662 9.303 10.196 -1.4850 0.9404 1.6706 15022TIP3 H299690 9.739 9.381 10.300 1.4330 0.8930 -0.3476 15023TIP3 OH299691 8.917 5.148 12.933 0.5261 -0.3221 -0.1647 15023TIP3 H199692 8.861 5.073 12.917 -1.0963 1.1839 -2.0791 15023TIP3 H299693 8.862 5.210 12.981 0.9041 0.7035 -1.0092 15024TIP3 OH299694 2.502 5.039 10.345 0.5608 -0.4766 0.0933 15024TIP3 H199695 2.504 5.135 10.339 -0.0852 -0.5066 -0.8336 15024TIP3 H299696 2.498 5.010 10.254 0.5922 -1.3869 0.3779 15025TIP3 OH299697 4.841 7.706 12.633 -0.3233 -0.5095 -0.3830 15025TIP3 H199698 4.780 7.715 12.707 0.1817 0.1329 -0.0411 15025TIP3 H299699 4.846 7.794 12.595 1.7247 -0.1322 0.6577 15026TIP3 OH299700 7.042 1.049 14.114 -0.0395 -0.0020 -0.3792 15026TIP3 H199701 7.015 1.101 14.189 0.1360 1.1252 -1.0759 15026TIP3 H299702 7.137 1.048 14.118 0.1017 2.0354 -1.8309 15027TIP3 OH299703 5.749 2.548 9.992 -0.6261 0.1898 0.0101 15027TIP3 H199704 5.732 2.635 10.026 -0.8017 0.7213 -1.3678 15027TIP3 H299705 5.686 2.491 10.037 -0.9262 0.8720 0.4633 15028TIP3 OH299706 9.596 2.539 9.656 -0.7699 -0.2168 0.0516 15028TIP3 H199707 9.567 2.448 9.646 -0.2381 -0.3362 -0.4817 15028TIP3 H299708 9.588 2.576 9.569 1.6815 -0.5723 -0.4032 15029TIP3 OH299709 11.318 10.905 11.298 -0.4427 0.1833 0.8663 15029TIP3 H199710 11.291 10.854 11.222 1.1225 -0.7696 0.8889 15029TIP3 H299711 11.295 10.995 11.277 -3.0077 -0.4352 0.6851 15030TIP3 OH299712 8.114 8.076 10.923 -0.1343 0.2055 0.2284 15030TIP3 H199713 8.207 8.085 10.900 0.1178 -0.8224 0.7441 15030TIP3 H299714 8.112 8.090 11.018 -0.2428 -1.3410 0.4767 15031TIP3 OH299715 7.253 7.056 13.180 -0.4620 0.0283 -0.6082 15031TIP3 H199716 7.259 6.965 13.152 0.7453 0.2823 -1.2305 15031TIP3 H299717 7.174 7.059 13.234 -0.2303 -1.4945 -0.1387 15032TIP3 OH299718 8.083 2.526 10.817 -0.1844 -0.0060 0.3190 15032TIP3 H199719 8.160 2.476 10.789 -0.1831 0.1630 0.0195 15032TIP3 H299720 8.109 2.563 10.902 -0.2412 -0.6353 0.6192 15033TIP3 OH299721 5.289 -0.008 10.496 -0.5137 0.0485 0.3727 15033TIP3 H199722 5.343 0.067 10.524 -2.3744 1.2260 0.9530 15033TIP3 H299723 5.264 0.012 10.406 -0.7744 -0.0242 0.4286 15034TIP3 OH299724 3.772 8.127 11.626 -0.4680 -0.1043 -0.7219 15034TIP3 H199725 3.861 8.094 11.613 -0.2291 1.0858 -2.3270 15034TIP3 H299726 3.756 8.185 11.552 -2.5095 -0.0985 -0.3472 15035TIP3 OH299727 1.574 5.798 11.251 -0.2087 -0.1547 0.3565 15035TIP3 H199728 1.593 5.745 11.174 3.2798 0.6570 0.4675 15035TIP3 H299729 1.642 5.773 11.314 -0.8318 1.6714 1.8502 15036TIP3 OH299730 4.109 1.792 8.743 -0.0336 0.0111 0.6519 15036TIP3 H199731 4.198 1.764 8.721 1.1967 2.0120 2.6098 15036TIP3 H299732 4.088 1.742 8.822 -1.1066 -1.1865 -0.3547 15037TIP3 OH299733 6.929 8.227 12.489 0.1328 0.0718 -0.4450 15037TIP3 H199734 6.945 8.176 12.410 -0.1415 -0.7161 0.0060 15037TIP3 H299735 6.897 8.312 12.456 0.5049 -0.0680 -1.1862 15038TIP3 OH299736 10.558 8.121 9.415 -0.0690 0.7146 -0.6059 15038TIP3 H199737 10.601 8.182 9.476 0.2905 0.4084 -0.5469 15038TIP3 H299738 10.511 8.060 9.472 -0.4461 0.9518 -0.6660 15039TIP3 OH299739 9.650 7.651 7.830 -0.9308 0.2953 0.4395 15039TIP3 H199740 9.706 7.586 7.789 -1.9704 0.1441 -0.7885 15039TIP3 H299741 9.617 7.704 7.758 -1.1083 1.3930 1.2948 15040TIP3 OH299742 1.111 9.687 8.705 0.2275 -0.3478 0.8379 15040TIP3 H199743 1.166 9.660 8.632 3.2098 1.0210 2.4023 15040TIP3 H299744 1.125 9.620 8.772 -2.9725 -1.9403 0.1265 15041TIP3 OH299745 5.331 3.699 10.644 0.3486 0.2654 -0.3876 15041TIP3 H199746 5.327 3.780 10.594 -0.4047 0.6993 0.3408 15041TIP3 H299747 5.394 3.717 10.715 1.8746 -0.5417 -1.4660 15042TIP3 OH299748 0.731 5.298 11.671 -0.1426 -0.6757 0.3831 15042TIP3 H199749 0.788 5.375 11.669 -0.1110 -0.6818 0.8406 15042TIP3 H299750 0.648 5.328 11.634 0.1667 -0.6812 -0.3349 15043TIP3 OH299751 7.526 3.792 9.187 -0.3741 -0.1144 -0.6365 15043TIP3 H199752 7.479 3.871 9.213 -0.1169 -0.4777 1.0393 15043TIP3 H299753 7.499 3.777 9.096 -1.6808 0.9870 -0.4689 15044TIP3 OH299754 10.669 7.303 7.525 0.5477 -0.0706 -0.6068 15044TIP3 H199755 10.583 7.342 7.539 0.0098 -1.3339 -0.3194 15044TIP3 H299756 10.651 7.218 7.485 1.5944 -0.8620 0.5318 15045TIP3 OH299757 4.547 6.415 11.087 0.0316 -0.2021 -0.1565 15045TIP3 H199758 4.592 6.331 11.098 0.9471 0.5206 2.1801 15045TIP3 H299759 4.514 6.437 11.174 -3.0913 0.3486 -1.3518 15046TIP3 OH299760 7.574 1.628 9.252 0.5806 -0.0082 0.0125 15046TIP3 H199761 7.563 1.609 9.346 1.0014 -1.1131 -0.1489 15046TIP3 H299762 7.501 1.688 9.231 -0.1691 -0.6167 0.7955 15047TIP3 OH299763 8.479 8.673 10.411 -0.2156 -0.0124 0.8441 15047TIP3 H199764 8.411 8.609 10.435 0.5264 -0.7261 1.0859 15047TIP3 H299765 8.508 8.709 10.495 -0.2023 0.2004 0.7487 15048TIP3 OH299766 9.393 3.154 11.809 -0.4696 0.7161 -0.4781 15048TIP3 H199767 9.456 3.196 11.868 -0.4129 0.6123 -0.4644 15048TIP3 H299768 9.316 3.210 11.813 -1.5216 -0.7192 1.8582 15049TIP3 OH299769 2.542 11.215 13.183 -0.5122 -0.4319 -0.5432 15049TIP3 H199770 2.561 11.225 13.277 1.9748 1.8830 -1.1881 15049TIP3 H299771 2.535 11.304 13.150 0.4759 -1.1357 -2.8731 15050TIP3 OH299772 6.661 7.145 12.130 0.2053 0.0232 0.2116 15050TIP3 H199773 6.633 7.197 12.206 -3.2151 -1.2619 0.0389 15050TIP3 H299774 6.663 7.208 12.058 -3.3348 0.2242 0.1067 15051TIP3 OH299775 9.742 5.889 15.318 0.9864 0.8214 0.3814 15051TIP3 H199776 9.771 5.961 15.373 1.8316 1.5902 -1.0055 15051TIP3 H299777 9.823 5.851 15.284 0.5024 1.7236 -1.9734 15052TIP3 OH299778 8.870 1.644 7.309 -0.2733 -0.3189 -0.0366 15052TIP3 H199779 8.933 1.607 7.247 0.5288 -0.2858 0.7399 15052TIP3 H299780 8.826 1.568 7.347 -2.7504 -0.2983 -2.5855 15053TIP3 OH299781 6.212 11.092 11.641 0.2399 -0.3145 0.6396 15053TIP3 H199782 6.160 11.012 11.636 -0.6311 0.1646 1.7392 15053TIP3 H299783 6.302 11.062 11.623 -0.2431 -1.3110 -0.2609 15054TIP3 OH299784 2.900 1.911 8.158 0.6126 0.0029 -0.2504 15054TIP3 H199785 2.951 1.960 8.094 1.6901 -0.1723 0.4441 15054TIP3 H299786 2.963 1.849 8.196 -1.1171 -3.6218 -2.6735 15055TIP3 OH299787 11.025 9.191 7.020 -0.1391 -0.7586 0.6117 15055TIP3 H199788 11.059 9.225 7.102 -3.3171 -1.1807 2.2519 15055TIP3 H299789 11.087 9.123 6.995 1.2659 -0.1637 2.2664 15056TIP3 OH299790 7.497 7.106 11.764 -0.1012 -0.0547 0.5900 15056TIP3 H199791 7.523 7.014 11.769 -4.0995 -1.3556 1.7020 15056TIP3 H299792 7.469 7.128 11.852 0.3069 2.1154 0.2340 15057TIP3 OH299793 4.372 9.181 11.558 -0.3259 -0.3643 -0.3475 15057TIP3 H199794 4.311 9.170 11.630 -0.5447 0.3547 -0.4197 15057TIP3 H299795 4.321 9.222 11.488 0.4208 1.0800 -0.0957 15058TIP3 OH299796 3.218 10.289 10.999 0.9239 -0.0747 -0.2072 15058TIP3 H199797 3.313 10.284 11.011 0.8910 0.1747 0.1900 15058TIP3 H299798 3.190 10.355 11.062 0.5167 0.0357 -0.5005 15059TIP3 OH299799 11.252 7.502 12.751 -0.5769 -0.0859 -0.7565 15059TIP3 H199800 11.257 7.408 12.734 -0.7117 -0.0038 -1.2542 15059TIP3 H299801 11.251 7.509 12.847 0.5411 -0.5280 -0.6962 15060TIP3 OH299802 3.182 5.485 11.600 -0.4641 -0.5648 0.2294 15060TIP3 H199803 3.216 5.536 11.674 0.9771 -1.2102 0.0565 15060TIP3 H299804 3.165 5.550 11.532 0.8253 -0.2207 0.2008 15061TIP3 OH299805 5.600 10.947 13.147 -0.2601 0.1145 1.0860 15061TIP3 H199806 5.588 10.968 13.054 -0.0578 -0.9771 0.7980 15061TIP3 H299807 5.667 11.009 13.176 0.5034 -0.2730 0.2079 15062TIP3 OH299808 9.927 8.542 10.826 -0.5632 0.3666 0.3932 15062TIP3 H199809 9.946 8.617 10.882 0.8151 0.4275 -0.1149 15062TIP3 H299810 10.006 8.487 10.831 -2.2254 -2.0751 2.2571 15063TIP3 OH299811 0.606 4.374 8.485 0.0533 -0.2997 0.5286 15063TIP3 H199812 0.615 4.400 8.394 1.3826 -0.8273 0.4883 15063TIP3 H299813 0.607 4.456 8.534 -2.2665 0.1168 0.0140 15064TIP3 OH299814 4.644 6.943 14.083 -0.4217 0.1501 -0.0228 15064TIP3 H199815 4.584 6.872 14.061 -0.0982 -0.6302 1.5026 15064TIP3 H299816 4.590 7.004 14.134 0.2575 -1.0645 2.2722 15065TIP3 OH299817 8.531 2.703 10.538 0.0657 0.3528 0.7084 15065TIP3 H199818 8.593 2.730 10.605 1.1140 1.6063 -0.7057 15065TIP3 H299819 8.558 2.614 10.515 -0.0538 0.0649 1.6387 15066TIP3 OH299820 3.828 8.949 8.003 0.1809 0.2866 -0.1282 15066TIP3 H199821 3.888 9.016 8.037 1.0557 -0.6776 0.2923 15066TIP3 H299822 3.756 8.999 7.964 -0.9503 1.4973 3.1689 15067TIP3 OH299823 3.317 3.576 8.255 -0.0031 0.7489 -0.1378 15067TIP3 H199824 3.286 3.486 8.242 0.2680 0.2987 1.9915 15067TIP3 H299825 3.406 3.566 8.290 0.7897 1.9155 -1.7014 15068TIP3 OH299826 10.065 4.985 11.570 -0.0593 -0.1956 0.0087 15068TIP3 H199827 10.009 5.059 11.593 -0.6895 -0.5732 -0.2958 15068TIP3 H299828 10.029 4.951 11.488 1.1184 0.0650 -0.6410 15069TIP3 OH299829 6.678 5.788 0.485 0.4515 -0.2131 0.0136 15069TIP3 H199830 6.770 5.774 0.506 0.8407 1.3918 -0.5321 15069TIP3 H299831 6.678 5.858 0.420 -1.1529 -0.2823 -0.0999 15070TIP3 OH299832 3.825 11.443 13.706 -0.1899 0.2202 -0.5221 15070TIP3 H199833 3.831 11.538 13.709 -1.2323 0.2838 0.2914 15070TIP3 H299834 3.800 11.423 13.616 -1.3847 0.8377 -0.3510 15071TIP3 OH299835 3.579 4.033 10.891 -0.0470 -0.1317 0.1704 15071TIP3 H199836 3.519 4.020 10.964 -1.3003 1.7982 -0.4490 15071TIP3 H299837 3.524 4.062 10.818 1.4220 0.0256 -0.9393 15072TIP3 OH299838 9.076 11.371 8.915 0.0808 0.0819 0.0110 15072TIP3 H199839 9.105 11.459 8.892 -1.5686 0.4945 -0.6247 15072TIP3 H299840 9.136 11.343 8.984 0.2675 1.9366 0.6508 15073TIP3 OH299841 6.504 3.005 12.802 -0.4388 -0.0134 -0.0143 15073TIP3 H199842 6.462 3.079 12.846 -0.4061 0.2918 -0.4944 15073TIP3 H299843 6.488 2.931 12.861 -1.8095 0.0479 -0.2738 15074TIP3 OH299844 4.113 8.106 11.898 0.3079 0.4084 -0.1915 15074TIP3 H199845 4.127 8.017 11.866 0.6579 -1.4768 4.4168 15074TIP3 H299846 4.027 8.103 11.940 0.8297 1.8823 1.0678 15075TIP3 OH299847 0.459 11.176 1.535 0.0516 -0.2470 -0.1477 15075TIP3 H199848 0.415 11.231 1.599 0.1879 -0.4367 0.1118 15075TIP3 H299849 0.442 11.218 1.451 -0.5806 -0.2879 -0.0485 15076TIP3 OH299850 9.580 9.179 8.365 0.4657 -0.0922 -0.4318 15076TIP3 H199851 9.583 9.224 8.449 -0.9502 -2.1498 0.8323 15076TIP3 H299852 9.565 9.248 8.301 2.5070 1.6602 0.8260 15077TIP3 OH299853 1.405 10.782 8.953 0.0857 0.1711 0.4319 15077TIP3 H199854 1.333 10.845 8.956 1.4409 1.9144 -1.4045 15077TIP3 H299855 1.452 10.796 9.036 -2.6964 -2.4787 2.7035 15078TIP3 OH299856 1.427 1.399 9.293 0.3323 -0.1373 0.2268 15078TIP3 H199857 1.453 1.327 9.350 -0.7243 0.3257 1.3498 15078TIP3 H299858 1.349 1.367 9.247 -0.5364 0.4566 1.2121 15079TIP3 OH299859 8.252 8.395 15.000 0.3698 0.3636 0.7237 15079TIP3 H199860 8.195 8.442 14.939 -0.8870 -1.1685 0.6601 15079TIP3 H299861 8.295 8.464 15.050 -1.0577 1.5874 0.3286 15080TIP3 OH299862 6.823 11.209 11.322 0.2063 0.0108 0.1876 15080TIP3 H199863 6.790 11.157 11.395 1.2257 -0.3542 0.4171 15080TIP3 H299864 6.829 11.298 11.358 -0.7480 0.1372 0.0562 15081TIP3 OH299865 7.295 1.646 11.351 0.0332 -0.2959 0.3715 15081TIP3 H199866 7.332 1.735 11.351 1.2296 -0.7785 -0.1156 15081TIP3 H299867 7.201 1.660 11.367 0.5772 0.8707 3.3979 15082TIP3 OH299868 10.021 10.674 8.278 -0.5643 -0.2403 -0.1885 15082TIP3 H199869 10.019 10.642 8.368 -0.3954 -0.4457 -0.2582 15082TIP3 H299870 10.113 10.672 8.254 -0.4126 1.2753 0.1513 15083TIP3 OH299871 4.922 9.828 12.345 -0.5187 0.3759 -0.1487 15083TIP3 H199872 4.875 9.810 12.427 -1.1551 -2.5024 -1.0137 15083TIP3 H299873 4.869 9.894 12.301 -1.6501 0.0209 0.6250 15084TIP3 OH299874 4.552 8.986 10.508 -0.2922 0.2043 0.0903 15084TIP3 H199875 4.562 8.979 10.414 0.3843 0.9938 0.0978 15084TIP3 H299876 4.640 8.970 10.543 -0.3006 1.0634 0.5161 15085TIP3 OH299877 4.619 5.199 21.607 -0.1216 0.2207 0.1471 15085TIP3 H199878 4.613 5.130 21.540 0.4843 0.4344 -0.1371 15085TIP3 H299879 4.664 5.271 21.562 -0.2956 0.6089 0.5962 15086TIP3 OH299880 1.019 1.145 13.338 0.1593 0.8398 0.2295 15086TIP3 H199881 1.102 1.181 13.307 1.1239 0.8529 2.5829 15086TIP3 H299882 1.042 1.056 13.367 -0.0600 1.5930 2.9666 15087TIP3 OH299883 8.493 8.820 10.139 0.4558 -0.0596 0.0461 15087TIP3 H199884 8.484 8.762 10.215 0.1949 0.0362 0.0885 15087TIP3 H299885 8.588 8.823 10.123 0.7886 1.8220 1.8823 15088TIP3 OH299886 10.052 4.135 9.854 0.8762 0.0932 0.1776 15088TIP3 H199887 9.960 4.153 9.874 1.2458 0.4429 1.6627 15088TIP3 H299888 10.100 4.212 9.885 1.7388 -0.3393 -0.0383 15089TIP3 OH299889 8.516 2.512 11.727 -0.0539 0.0607 -0.0907 15089TIP3 H199890 8.547 2.476 11.810 -0.7167 -0.8358 -0.2112 15089TIP3 H299891 8.444 2.570 11.752 -0.6081 -0.6206 -0.0563 15090TIP3 OH299892 2.396 10.730 13.612 -0.2645 -0.0353 0.1270 15090TIP3 H199893 2.387 10.659 13.548 1.4062 1.0130 -1.3846 15090TIP3 H299894 2.489 10.751 13.611 -0.6919 2.1276 0.5509 15091TIP3 OH299895 10.286 5.838 9.525 0.1327 -0.2101 0.2826 15091TIP3 H199896 10.234 5.808 9.600 0.5405 1.1932 1.1710 15091TIP3 H299897 10.225 5.891 9.474 0.2327 0.0004 0.3829 15092TIP3 OH299898 0.998 8.691 10.295 -0.2637 0.4898 0.6808 15092TIP3 H199899 0.960 8.664 10.211 1.0966 -1.6961 0.6958 15092TIP3 H299900 0.922 8.705 10.352 -1.1600 -0.7004 -0.1558 15093TIP3 OH299901 9.828 7.403 14.226 0.1123 0.7382 -0.0444 15093TIP3 H199902 9.840 7.377 14.134 -0.4796 -1.1498 0.3845 15093TIP3 H299903 9.882 7.482 14.235 0.7074 0.5891 -1.8424 15094TIP3 OH299904 9.211 9.347 11.197 -0.0559 -0.4328 0.0280 15094TIP3 H199905 9.267 9.352 11.275 0.1453 -0.3711 -0.1206 15094TIP3 H299906 9.265 9.306 11.130 -0.1632 -0.3033 -0.1401 15095TIP3 OH299907 8.278 4.646 11.423 0.4598 -0.1555 -0.3511 15095TIP3 H199908 8.215 4.584 11.388 -0.0250 -0.3692 0.8798 15095TIP3 H299909 8.256 4.729 11.380 -0.3139 -0.3482 -0.3401 15096TIP3 OH299910 9.048 5.441 11.046 -0.2065 -0.2716 0.6742 15096TIP3 H199911 8.973 5.437 11.105 -0.2018 -0.8359 0.6413 15096TIP3 H299912 9.017 5.399 10.965 -0.4644 1.1580 -0.0017 15097TIP3 OH299913 3.637 5.240 10.719 0.1354 -0.4682 -0.1501 15097TIP3 H199914 3.702 5.170 10.713 -0.5135 -1.1848 0.9171 15097TIP3 H299915 3.559 5.204 10.677 0.1877 0.1097 -0.7594 15098TIP3 OH299916 4.318 7.826 12.180 0.5349 -0.1377 0.2590 15098TIP3 H199917 4.254 7.810 12.111 -0.2506 -0.4014 1.0242 15098TIP3 H299918 4.356 7.911 12.159 -0.6680 0.4159 0.2201 15099TIP3 OH299919 7.428 5.290 12.543 0.5213 0.3013 -0.5993 15099TIP3 H199920 7.466 5.219 12.594 2.3892 -0.5372 -2.9544 15099TIP3 H299921 7.476 5.288 12.459 0.2032 3.8936 -1.0409 15100TIP3 OH299922 9.777 4.789 8.417 -0.3394 0.1916 -0.0171 15100TIP3 H199923 9.749 4.697 8.408 0.9817 -0.2255 -0.0457 15100TIP3 H299924 9.855 4.785 8.473 0.2384 1.2092 -0.7271 15101TIP3 OH299925 6.014 8.822 15.006 -0.1882 -0.2158 0.0467 15101TIP3 H199926 5.942 8.848 14.949 -0.3131 -1.1478 -0.2416 15101TIP3 H299927 6.011 8.726 15.005 -1.3068 -0.3098 2.9944 15102TIP3 OH299928 2.214 7.745 14.227 -0.0760 -0.6400 -0.8305 15102TIP3 H199929 2.136 7.800 14.238 -0.9152 -1.9763 0.1727 15102TIP3 H299930 2.205 7.708 14.139 -2.0464 -2.8774 0.1950 15103TIP3 OH299931 2.555 5.806 12.967 -0.5411 0.5534 0.3657 15103TIP3 H199932 2.489 5.863 12.927 -0.9627 0.2175 0.5720 15103TIP3 H299933 2.632 5.816 12.911 -1.1080 0.1186 -0.5136 15104TIP3 OH299934 11.270 1.070 8.403 0.5187 -0.2738 0.2533 15104TIP3 H199935 11.306 0.986 8.374 1.3381 -0.2437 1.1656 15104TIP3 H299936 11.180 1.049 8.429 1.0985 -1.1308 1.6600 15105TIP3 OH299937 1.778 8.786 12.699 -0.2137 -0.7214 0.0760 15105TIP3 H199938 1.821 8.753 12.778 -0.7591 0.9307 1.1300 15105TIP3 H299939 1.692 8.745 12.700 -0.6765 0.2225 1.0572 15106TIP3 OH299940 10.597 7.933 14.301 0.3800 0.1371 -0.2404 15106TIP3 H199941 10.598 7.878 14.379 -0.2008 0.6384 0.1329 15106TIP3 H299942 10.624 7.875 14.230 0.4224 -0.4512 0.2480 15107TIP3 OH299943 11.181 8.872 10.799 -0.3513 -0.1229 -0.0367 15107TIP3 H199944 11.154 8.948 10.747 1.6881 1.6791 1.3436 15107TIP3 H299945 11.277 8.878 10.802 -0.3049 -0.8422 2.8480 15108TIP3 OH299946 10.407 0.738 13.427 -0.0882 -0.4860 -0.1838 15108TIP3 H199947 10.317 0.729 13.397 -0.5289 -0.4803 1.0994 15108TIP3 H299948 10.441 0.814 13.379 -0.5511 -0.8606 -1.1356 15109TIP3 OH299949 11.321 2.113 10.123 0.1146 0.0310 0.1783 15109TIP3 H199950 11.346 2.125 10.031 -0.5122 -1.9972 -0.3019 15109TIP3 H299951 11.226 2.097 10.119 0.3962 -2.1454 0.9189 15110TIP3 OH299952 1.214 5.749 14.051 0.2973 -0.1516 0.2748 15110TIP3 H199953 1.234 5.659 14.077 -0.6513 -0.8595 -1.2966 15110TIP3 H299954 1.119 5.750 14.041 0.4092 0.6534 -0.9403 15111TIP3 OH299955 9.581 10.118 8.005 -0.4872 0.8615 0.1976 15111TIP3 H199956 9.511 10.085 7.948 -0.9687 0.5135 0.9789 15111TIP3 H299957 9.584 10.212 7.987 -0.5431 0.7442 -0.4909 15112TIP3 OH299958 10.915 0.451 13.477 -0.2545 -0.4638 0.3229 15112TIP3 H199959 10.873 0.511 13.414 -3.1058 -1.3877 1.1851 15112TIP3 H299960 10.967 0.508 13.533 0.1490 0.7054 -1.1595 15113TIP3 OH299961 3.948 0.460 9.225 0.6703 -0.2217 -0.1335 15113TIP3 H199962 3.933 0.538 9.172 0.8093 0.0784 0.2585 15113TIP3 H299963 3.947 0.492 9.316 -0.3366 -0.8528 0.0925 15114TIP3 OH299964 0.887 3.496 8.171 -0.7583 0.1686 -0.0678 15114TIP3 H199965 0.923 3.552 8.240 -2.7226 1.6691 -0.1593 15114TIP3 H299966 0.894 3.549 8.091 -0.0746 -0.8724 -0.7258 15115TIP3 OH299967 3.405 4.118 10.681 -0.7365 -0.3539 -1.0608 15115TIP3 H199968 3.402 4.056 10.608 -1.1498 0.1105 -1.4526 15115TIP3 H299969 3.318 4.159 10.680 0.0529 1.4092 -1.8607 15116TIP3 OH299970 9.117 4.040 13.933 -0.1075 -0.2525 -0.7141 15116TIP3 H199971 9.022 4.032 13.923 -0.1276 -0.2051 -0.5660 15116TIP3 H299972 9.133 4.135 13.931 -0.3838 -0.0696 2.0161 15117TIP3 OH299973 11.035 10.330 10.184 0.0855 -0.0147 0.1226 15117TIP3 H199974 10.976 10.256 10.169 0.9573 -0.5748 -0.6875 15117TIP3 H299975 11.029 10.347 10.278 -0.1812 -1.0749 0.3116 15118TIP3 OH299976 7.994 8.437 13.589 -0.0349 -0.1622 0.3149 15118TIP3 H199977 8.024 8.382 13.661 1.0961 0.9600 0.7439 15118TIP3 H299978 7.931 8.497 13.630 -0.6272 -0.5928 0.0299 15119TIP3 OH299979 1.699 7.256 7.973 0.1618 -0.0051 0.4047 15119TIP3 H199980 1.652 7.286 7.895 -0.1150 0.6705 0.8208 15119TIP3 H299981 1.785 7.229 7.940 0.2020 0.6817 -0.0701 15120TIP3 OH299982 0.107 2.825 9.115 -0.0329 -0.0676 0.0312 15120TIP3 H199983 0.142 2.757 9.059 -1.1731 -1.0932 0.5234 15120TIP3 H299984 0.163 2.824 9.193 -0.0984 -0.4926 0.0701 15121TIP3 OH299985 1.604 10.147 12.526 0.1353 -0.1746 -0.5542 15121TIP3 H199986 1.524 10.104 12.494 -0.3538 0.2550 0.0504 15121TIP3 H299987 1.572 10.229 12.565 0.6777 -0.7263 1.1392 15122TIP3 OH299988 0.455 5.195 12.398 -0.2537 0.1611 -0.2699 15122TIP3 H199989 0.487 5.261 12.460 -0.3965 -0.2854 0.2752 15122TIP3 H299990 0.507 5.211 12.319 0.1903 0.4947 0.0798 15123TIP3 OH299991 1.328 2.073 12.533 -0.0331 0.1169 -0.1541 15123TIP3 H199992 1.412 2.110 12.503 0.0792 1.1671 1.3150 15123TIP3 H299993 1.262 2.129 12.493 0.1251 1.7368 1.7077 15124TIP3 OH299994 1.636 5.658 12.264 -0.9529 0.5707 -0.2577 15124TIP3 H199995 1.630 5.745 12.303 0.3267 0.2552 0.6930 15124TIP3 H299996 1.688 5.670 12.184 -2.3962 0.9752 -1.1774 15125TIP3 OH299997 2.925 0.166 7.969 -0.2935 0.4175 0.5884 15125TIP3 H199998 2.890 0.083 8.001 0.8155 -0.0868 0.5090 15125TIP3 H299999 2.874 0.184 7.890 -0.1947 -0.4409 0.3229 15126TIP3 OH2 0 9.245 7.794 13.133 0.2880 -0.0728 -0.3991 15126TIP3 H1 1 9.316 7.857 13.118 0.2906 -0.2942 -1.3595 15126TIP3 H2 2 9.263 7.722 13.072 -0.2199 -0.5863 0.0449 15127TIP3 OH2 3 6.356 1.480 7.701 0.0901 -0.0593 0.0812 15127TIP3 H1 4 6.379 1.388 7.718 1.4140 0.2741 0.1862 15127TIP3 H2 5 6.414 1.530 7.757 -2.3758 0.8379 2.0235 15128TIP3 OH2 6 4.244 8.722 9.583 -0.1832 -0.3209 0.3196 15128TIP3 H1 7 4.197 8.658 9.529 0.3030 -1.2728 0.9777 15128TIP3 H2 8 4.292 8.668 9.646 -1.4713 0.7875 2.3349 15129TIP3 OH2 9 11.208 3.713 11.212 0.1514 -0.7607 0.2018 15129TIP3 H1 10 11.182 3.755 11.130 0.7326 -1.2234 -0.2243 15129TIP3 H2 11 11.147 3.748 11.277 -1.2810 -1.4852 -0.6915 15130TIP3 OH2 12 1.139 7.466 11.139 -0.3805 0.1398 0.4438 15130TIP3 H1 13 1.204 7.422 11.085 0.3850 0.9214 0.7026 15130TIP3 H2 14 1.056 7.425 11.115 0.1058 -0.3641 -0.4274 15131TIP3 OH2 15 2.871 10.324 11.165 -0.8931 0.3958 -0.1129 15131TIP3 H1 16 2.801 10.366 11.215 -0.6884 3.7868 -2.3375 15131TIP3 H2 17 2.950 10.371 11.191 0.2619 -1.8038 0.6223 15132TIP3 OH2 18 7.142 4.042 11.757 -0.1377 -0.0666 0.1285 15132TIP3 H1 19 7.057 4.085 11.763 0.1452 1.1280 -2.8036 15132TIP3 H2 20 7.195 4.083 11.825 -1.8052 -0.7236 1.8964 15133TIP3 OH2 21 3.374 6.769 11.541 0.5237 0.1668 0.4654 15133TIP3 H1 22 3.329 6.791 11.459 0.7064 -0.0511 0.3058 15133TIP3 H2 23 3.403 6.854 11.576 -0.7418 0.4015 0.9977 15134TIP3 OH2 24 10.753 6.561 8.527 0.6715 -0.2519 -0.4874 15134TIP3 H1 25 10.741 6.638 8.472 -0.2621 0.2249 0.3716 15134TIP3 H2 26 10.798 6.594 8.605 0.0678 -0.5217 -0.0165 15135TIP3 OH2 27 3.862 0.718 12.874 -0.0073 0.1708 -0.5205 15135TIP3 H1 28 3.772 0.687 12.863 0.0458 -0.4291 0.6462 15135TIP3 H2 29 3.906 0.649 12.924 0.2571 1.8561 1.7258 15136TIP3 OH2 30 0.521 8.428 8.679 -0.3769 0.3121 -0.4091 15136TIP3 H1 31 0.489 8.338 8.673 0.7427 -0.0288 -1.7027 15136TIP3 H2 32 0.604 8.427 8.632 -0.3324 2.0197 -0.4141 15137TIP3 OH2 33 9.373 0.221 9.759 -0.3068 0.4944 -0.6558 15137TIP3 H1 34 9.307 0.267 9.810 -0.8418 0.8176 -1.6157 15137TIP3 H2 35 9.344 0.130 9.759 -0.1376 0.4372 -0.1357 15138TIP3 OH2 36 10.016 2.039 13.540 0.8063 0.3249 0.2160 15138TIP3 H1 37 10.025 2.069 13.450 0.8082 4.1623 1.3243 15138TIP3 H2 38 9.928 2.066 13.565 1.2841 0.5317 1.7538 15139TIP3 OH2 39 0.774 4.430 11.478 0.0108 0.5063 0.6062 15139TIP3 H1 40 0.770 4.366 11.549 2.5634 0.2165 0.5699 15139TIP3 H2 41 0.758 4.379 11.398 -0.5161 0.4026 0.7750 15140TIP3 OH2 42 2.010 11.009 11.277 -0.4424 -0.4807 -0.0141 15140TIP3 H1 43 2.012 10.935 11.216 -0.2243 -0.1270 -0.4427 15140TIP3 H2 44 1.917 11.017 11.301 -0.4865 -0.8083 -0.0705 15141TIP3 OH2 45 11.191 9.327 8.293 -0.3196 -0.4316 0.3700 15141TIP3 H1 46 11.156 9.291 8.375 0.9167 0.9219 1.5561 15141TIP3 H2 47 11.258 9.389 8.321 0.4042 -0.1963 -1.7040 15142TIP3 OH2 48 2.062 0.082 13.421 -0.2417 0.0118 -0.3898 15142TIP3 H1 49 1.994 0.028 13.462 0.0253 -0.3642 -0.4402 15142TIP3 H2 50 2.094 0.138 13.492 0.8609 -1.2642 0.1789 15143TIP3 OH2 51 7.181 2.977 9.334 -0.7477 -0.6648 -0.2006 15143TIP3 H1 52 7.245 2.981 9.406 -0.6218 0.5026 -0.3649 15143TIP3 H2 53 7.121 2.907 9.360 -0.3762 -0.6425 0.7752 15144TIP3 OH2 54 5.605 7.875 9.807 0.1289 -0.1568 0.0103 15144TIP3 H1 55 5.556 7.868 9.725 -0.1803 -1.4571 0.2747 15144TIP3 H2 56 5.680 7.817 9.795 -1.1315 -2.2229 1.4283 15145TIP3 OH2 57 11.539 6.257 10.206 0.2549 0.0215 0.3973 15145TIP3 H1 58 11.539 6.349 10.178 -0.5875 0.5315 1.9701 15145TIP3 H2 59 11.614 6.250 10.266 -2.1365 0.9141 3.7994 15146TIP3 OH2 60 5.611 9.466 8.694 -0.5467 -0.3685 -0.6588 15146TIP3 H1 61 5.633 9.486 8.785 -0.0817 -0.2420 -0.7952 15146TIP3 H2 62 5.588 9.373 8.694 -0.6720 -0.3377 -0.3922 15147TIP3 OH2 63 7.686 11.284 11.901 -0.2201 -0.3378 -0.5959 15147TIP3 H1 64 7.669 11.194 11.925 2.3015 -0.6511 0.3052 15147TIP3 H2 65 7.606 11.331 11.923 -0.1071 -1.6076 3.1440 15148TIP3 OH2 66 4.722 1.190 11.557 -0.2412 -0.2104 0.5181 15148TIP3 H1 67 4.719 1.148 11.642 -0.1855 -1.2928 0.0007 15148TIP3 H2 68 4.652 1.149 11.507 0.0240 0.0766 -0.1059 15149TIP3 OH2 69 0.323 8.178 13.482 0.1173 -0.0415 -0.3310 15149TIP3 H1 70 0.405 8.186 13.434 -1.1241 1.2051 -2.4290 15149TIP3 H2 71 0.315 8.260 13.530 0.1032 -0.1608 -0.1284 15150TIP3 OH2 72 8.104 9.960 7.926 0.2869 -0.5763 -0.8473 15150TIP3 H1 73 8.162 9.954 7.850 -0.8282 1.7277 -1.9760 15150TIP3 H2 74 8.023 9.918 7.898 0.7543 -2.1622 0.0816 15151TIP3 OH2 75 2.336 1.024 7.890 0.0702 0.3196 -0.0783 15151TIP3 H1 76 2.394 0.975 7.832 1.6113 2.3230 -0.3230 15151TIP3 H2 77 2.394 1.065 7.954 -1.3738 0.0995 1.4340 15152TIP3 OH2 78 8.230 11.496 13.092 -0.5462 0.2021 0.4248 15152TIP3 H1 79 8.178 11.417 13.075 -0.2517 0.5881 -2.8733 15152TIP3 H2 80 8.174 11.568 13.064 -0.0091 1.0207 1.3987 15153TIP3 OH2 81 8.742 2.823 10.293 -0.5525 0.2439 -0.1843 15153TIP3 H1 82 8.748 2.733 10.324 1.0402 1.0778 2.2554 15153TIP3 H2 83 8.657 2.828 10.249 -0.6723 -2.4156 -0.4202 15154TIP3 OH2 84 4.928 1.817 8.179 -0.2174 -0.7686 -0.0004 15154TIP3 H1 85 4.900 1.731 8.149 0.5772 -0.3528 -2.0974 15154TIP3 H2 86 4.850 1.872 8.172 -0.2316 -0.8623 -0.6003 15155TIP3 OH2 87 10.908 1.116 12.576 -0.0950 -0.3751 0.1755 15155TIP3 H1 88 10.972 1.087 12.510 0.2916 1.9494 -0.5577 15155TIP3 H2 89 10.960 1.135 12.654 -0.2755 -1.0423 0.4697 15156TIP3 OH2 90 8.876 7.422 13.677 -0.5654 -0.1415 -0.1074 15156TIP3 H1 91 8.961 7.421 13.720 -2.1406 0.3619 3.4032 15156TIP3 H2 92 8.865 7.512 13.648 -0.2281 -0.0025 0.1875 15157TIP3 OH2 93 3.969 0.905 14.621 -0.2434 0.1762 -0.1262 15157TIP3 H1 94 3.935 0.831 14.671 -2.1125 -0.2070 -1.8105 15157TIP3 H2 95 3.932 0.982 14.664 1.8928 0.2423 1.7744 15158TIP3 OH2 96 10.340 4.523 8.302 -0.0142 0.2217 -0.3468 15158TIP3 H1 97 10.367 4.466 8.374 0.6293 -0.0922 -0.8234 15158TIP3 H2 98 10.269 4.475 8.259 -0.3435 0.3719 0.0251 15159TIP3 OH2 99 1.182 2.528 7.747 -0.5197 -0.4434 0.3222 15159TIP3 H1 100 1.119 2.598 7.762 1.3835 1.4407 -0.0196 15159TIP3 H2 101 1.178 2.475 7.826 -1.2818 0.6245 1.0350 15160TIP3 OH2 102 3.525 5.509 9.857 -0.0544 -0.9792 0.7837 15160TIP3 H1 103 3.435 5.533 9.837 -0.0414 -1.4882 0.0340 15160TIP3 H2 104 3.524 5.486 9.950 -0.3799 0.3920 1.1360 15161TIP3 OH2 105 1.258 9.391 7.805 -0.6164 -0.4258 0.1059 15161TIP3 H1 106 1.280 9.401 7.898 0.3713 -0.2731 -0.1296 15161TIP3 H2 107 1.163 9.394 7.802 -0.7202 -1.6272 1.2598 15162TIP3 OH2 108 6.884 4.206 13.104 -0.1668 0.6968 0.7793 15162TIP3 H1 109 6.954 4.256 13.145 -0.4022 2.8820 -1.2936 15162TIP3 H2 110 6.929 4.131 13.064 0.7225 1.0787 1.0351 15163TIP3 OH2 111 1.009 0.481 11.154 -0.4129 -0.0589 0.3658 15163TIP3 H1 112 1.087 0.506 11.204 -0.8576 1.9100 0.1843 15163TIP3 H2 113 1.034 0.495 11.063 -1.4614 2.4652 0.3622 15164TIP3 OH2 114 2.597 8.540 11.709 0.7426 0.6580 0.0259 15164TIP3 H1 115 2.572 8.582 11.791 3.4094 -0.0391 1.2940 15164TIP3 H2 116 2.522 8.484 11.688 -0.7746 2.2250 0.9373 15165TIP3 OH2 117 4.779 9.198 13.332 -0.1706 0.2722 -0.3249 15165TIP3 H1 118 4.700 9.233 13.291 -0.5913 0.0825 0.3082 15165TIP3 H2 119 4.776 9.232 13.421 0.9227 0.9859 -0.5424 15166TIP3 OH2 120 7.001 7.243 8.614 -0.5129 0.4112 -0.0274 15166TIP3 H1 121 6.943 7.319 8.623 1.1781 1.6284 1.2590 15166TIP3 H2 122 7.019 7.216 8.704 -1.1270 -1.6251 -0.4557 15167TIP3 OH2 123 6.535 6.452 13.646 -0.7051 -0.2074 -0.1610 15167TIP3 H1 124 6.596 6.474 13.716 -2.2370 -1.3086 1.5892 15167TIP3 H2 125 6.555 6.515 13.577 1.4803 0.3228 0.8564 15168TIP3 OH2 126 5.882 6.637 11.963 -0.3105 0.0976 0.0046 15168TIP3 H1 127 5.797 6.677 11.948 0.4733 2.1139 0.5117 15168TIP3 H2 128 5.938 6.673 11.894 0.0784 -1.4672 -0.5357 15169TIP3 OH2 129 6.322 2.525 13.026 0.0764 -0.6626 0.2585 15169TIP3 H1 130 6.263 2.452 13.007 1.8743 -2.5328 1.4844 15169TIP3 H2 131 6.384 2.490 13.090 1.4175 1.7664 0.4077 15170TIP3 OH2 132 9.979 6.349 9.590 -0.3815 0.1711 -0.3488 15170TIP3 H1 133 10.017 6.426 9.632 0.2611 -1.4356 2.2446 15170TIP3 H2 134 9.920 6.313 9.656 -0.4250 -1.7279 -1.3692 15171TIP3 OH2 135 2.900 11.377 10.188 -0.2927 -0.3117 0.9380 15171TIP3 H1 136 2.908 11.300 10.130 1.4710 0.3921 0.1937 15171TIP3 H2 137 2.979 11.428 10.171 0.4740 -0.2053 4.2389 15172TIP3 OH2 138 5.967 5.340 10.138 -0.4188 -0.4075 -0.8584 15172TIP3 H1 139 6.000 5.277 10.074 -0.3685 -1.6261 0.3234 15172TIP3 H2 140 5.988 5.302 10.222 -3.9840 -0.8463 0.0022 15173TIP3 OH2 141 0.718 0.344 12.354 -0.0164 -0.4088 -0.4009 15173TIP3 H1 142 0.712 0.439 12.364 -1.6543 -0.3929 -1.2291 15173TIP3 H2 143 0.677 0.308 12.433 -0.8023 -0.3950 -0.7916 15174TIP3 OH2 144 2.446 5.898 14.547 -0.0037 0.1717 0.5503 15174TIP3 H1 145 2.539 5.889 14.530 -0.3375 1.8232 -3.1171 15174TIP3 H2 146 2.417 5.810 14.571 2.0856 -0.9585 -0.7801 15175TIP3 OH2 147 3.680 5.323 14.166 0.4012 -0.3913 -0.2520 15175TIP3 H1 148 3.736 5.256 14.206 0.9718 0.4693 0.4145 15175TIP3 H2 149 3.664 5.290 14.077 0.1026 -1.7340 0.2751 15176TIP3 OH2 150 3.582 4.150 12.253 0.7913 -0.4316 0.0433 15176TIP3 H1 151 3.491 4.120 12.248 0.7411 -0.3413 0.4209 15176TIP3 H2 152 3.580 4.241 12.224 0.3102 0.4797 2.7119 15177TIP3 OH2 153 4.170 2.514 13.698 -0.2026 -0.3760 -0.6672 15177TIP3 H1 154 4.171 2.544 13.789 3.9057 0.4275 -0.7653 15177TIP3 H2 155 4.193 2.421 13.704 -2.1962 -0.9256 -0.8690 15178TIP3 OH2 156 10.166 3.473 13.259 0.6393 -0.5699 -0.5520 15178TIP3 H1 157 10.201 3.396 13.303 0.8342 0.3557 0.9932 15178TIP3 H2 158 10.074 3.477 13.286 0.5799 -0.3788 -0.7779 15179TIP3 OH2 159 1.735 2.745 8.639 -0.0579 0.1867 -0.1384 15179TIP3 H1 160 1.742 2.841 8.632 2.3613 -0.0284 -2.3088 15179TIP3 H2 161 1.795 2.722 8.711 -0.7846 0.2823 0.5108 15180TIP3 OH2 162 8.853 3.213 13.620 0.0381 -0.4074 0.4706 15180TIP3 H1 163 8.868 3.122 13.647 0.1942 -0.3496 0.5757 15180TIP3 H2 164 8.937 3.242 13.584 0.1904 -0.0780 1.0816 15181TIP3 OH2 165 3.721 3.534 10.321 -0.3395 -0.5462 0.0886 15181TIP3 H1 166 3.779 3.465 10.290 -1.0262 -1.0923 0.0078 15181TIP3 H2 167 3.635 3.510 10.288 -0.6205 0.2562 0.2114 15182TIP3 OH2 168 9.533 2.971 10.274 -0.3769 0.1048 -0.0046 15182TIP3 H1 169 9.593 2.973 10.349 -1.7560 -0.7293 1.1816 15182TIP3 H2 170 9.569 3.036 10.213 2.6132 -1.4740 -0.1040 15183TIP3 OH2 171 2.146 4.811 10.507 0.1298 -0.3756 -0.2574 15183TIP3 H1 172 2.124 4.720 10.487 -2.6418 0.2385 -0.3336 15183TIP3 H2 173 2.066 4.848 10.544 0.4805 2.6423 -2.1893 15184TIP3 OH2 174 0.260 7.516 12.071 -0.4634 0.3098 0.0822 15184TIP3 H1 175 0.172 7.513 12.032 -0.2579 -0.4939 -0.3504 15184TIP3 H2 176 0.287 7.607 12.063 -0.4983 0.2081 -1.5472 15185TIP3 OH2 177 9.006 5.479 12.712 0.1441 1.0094 -0.0287 15185TIP3 H1 178 9.063 5.504 12.785 0.2287 0.0130 0.2553 15185TIP3 H2 179 8.918 5.503 12.742 -0.0008 -0.6820 1.0289 15186TIP3 OH2 180 5.854 2.518 13.834 0.0028 0.5706 -0.2969 15186TIP3 H1 181 5.857 2.423 13.840 0.2745 0.6274 0.6243 15186TIP3 H2 182 5.763 2.538 13.812 0.0098 0.0906 -0.7687 15187TIP3 OH2 183 8.422 1.210 14.375 0.3923 -0.1886 -0.1618 15187TIP3 H1 184 8.415 1.215 14.471 -2.2091 -1.7188 -0.1724 15187TIP3 H2 185 8.380 1.291 14.344 0.2623 -0.1964 -0.0098 15188TIP3 OH2 186 0.266 11.531 10.353 0.3183 -0.1135 0.0466 15188TIP3 H1 187 0.296 11.452 10.397 -0.1619 -0.8794 -0.9493 15188TIP3 H2 188 0.346 11.570 10.318 0.3532 -1.7424 -1.9447 15189TIP3 OH2 189 8.661 8.325 9.822 -0.1755 0.0622 -0.0586 15189TIP3 H1 190 8.655 8.394 9.755 -0.4753 1.1834 1.0711 15189TIP3 H2 191 8.589 8.345 9.882 -0.8146 -1.7795 -0.1575 15190TIP3 OH2 192 2.843 6.105 14.917 -0.1070 -0.3529 0.0503 15190TIP3 H1 193 2.805 6.120 15.004 1.3204 1.7757 0.3794 15190TIP3 H2 194 2.855 6.010 14.913 -2.4729 -0.7941 1.1373 15191TIP3 OH2 195 8.381 4.074 9.061 -0.0525 -0.0764 0.5172 15191TIP3 H1 196 8.443 4.125 9.113 -0.4046 1.6253 -0.6737 15191TIP3 H2 197 8.430 3.996 9.036 0.5099 -0.3658 2.3401 15192TIP3 OH2 198 4.364 11.047 13.460 0.2518 0.6181 0.0802 15192TIP3 H1 199 4.407 10.971 13.422 0.4863 2.2683 -3.3420 15192TIP3 H2 200 4.332 11.017 13.546 1.6197 -2.8114 -0.4720 15193TIP3 OH2 201 8.998 6.469 8.652 -0.0786 0.4845 -0.0053 15193TIP3 H1 202 9.068 6.534 8.661 0.6295 -0.2753 0.0304 15193TIP3 H2 203 8.918 6.522 8.646 0.2334 1.3121 2.2262 15194TIP3 OH2 204 10.040 10.264 11.967 0.0762 0.1746 -0.7917 15194TIP3 H1 205 10.090 10.345 11.955 -1.0520 1.0167 0.0300 15194TIP3 H2 206 9.949 10.293 11.976 -0.3826 -1.2107 -0.7500 15195TIP3 OH2 207 2.103 8.507 12.516 0.2928 -0.2423 1.0810 15195TIP3 H1 208 2.132 8.566 12.585 1.0812 0.8459 -0.1402 15195TIP3 H2 209 2.175 8.506 12.453 0.5309 -2.9444 1.2949 15196TIP3 OH2 210 2.644 6.849 8.690 0.0181 0.3469 -0.1284 15196TIP3 H1 211 2.694 6.773 8.720 2.4891 0.4257 -3.5653 15196TIP3 H2 212 2.697 6.924 8.718 0.1409 0.5825 -0.9901 15197TIP3 OH2 213 4.233 10.936 10.169 -0.2011 -0.3871 0.3455 15197TIP3 H1 214 4.290 10.990 10.114 -0.0646 -0.8451 0.0300 15197TIP3 H2 215 4.228 10.983 10.252 -0.7365 0.5136 -0.1864 15198TIP3 OH2 216 4.795 2.360 12.855 0.1093 -0.1484 0.7164 15198TIP3 H1 217 4.713 2.409 12.854 0.1860 -0.0030 -0.5743 15198TIP3 H2 218 4.805 2.331 12.945 -1.0002 0.4356 1.0431 15199TIP3 OH2 219 8.342 6.875 9.287 0.9783 -0.1143 0.2710 15199TIP3 H1 220 8.352 6.939 9.217 1.7758 0.4660 0.9037 15199TIP3 H2 221 8.298 6.923 9.358 -1.0134 -1.0314 -0.2661 15200TIP3 OH2 222 5.218 10.741 9.830 -0.3907 0.6399 -0.6124 15200TIP3 H1 223 5.146 10.744 9.768 -0.7347 -1.8503 -0.4323 15200TIP3 H2 224 5.207 10.657 9.876 3.9055 -1.1343 -2.2603 15201TIP3 OH2 225 6.529 4.754 12.215 0.0163 -0.2354 -0.0648 15201TIP3 H1 226 6.434 4.747 12.226 0.2145 0.8189 3.3765 15201TIP3 H2 227 6.562 4.667 12.238 -0.0130 -0.0949 0.5118 15202TIP3 OH2 228 10.655 9.660 13.942 -0.3905 -0.1584 0.6127 15202TIP3 H1 229 10.712 9.589 13.971 -0.0227 -0.0463 0.1748 15202TIP3 H2 230 10.662 9.727 14.010 -1.7054 -1.0324 1.6760 15203TIP3 OH2 231 9.995 11.452 12.047 -0.1326 -0.0151 -0.6156 15203TIP3 H1 232 9.974 11.513 11.976 1.8095 -0.0702 -1.3012 15203TIP3 H2 233 10.012 11.369 12.003 -0.3016 -0.4169 0.0660 15204TIP3 OH2 234 4.358 7.725 9.487 0.3635 0.1819 0.1280 15204TIP3 H1 235 4.434 7.690 9.441 0.9813 -0.4509 1.5490 15204TIP3 H2 236 4.375 7.704 9.579 -1.6804 -0.2577 0.4497 15205TIP3 OH2 237 7.968 7.295 13.902 0.1700 0.1796 0.6591 15205TIP3 H1 238 7.917 7.292 13.821 -0.3276 -0.3535 0.9855 15205TIP3 H2 239 7.947 7.213 13.947 1.6833 -0.2769 0.5866 15206TIP3 OH2 240 7.352 1.484 11.810 0.0867 0.3127 0.0318 15206TIP3 H1 241 7.358 1.393 11.839 -3.6257 0.4474 1.7120 15206TIP3 H2 242 7.360 1.479 11.715 1.3804 -1.5263 0.1726 15207TIP3 OH2 243 1.394 6.843 11.998 -0.1620 -0.2903 0.8953 15207TIP3 H1 244 1.367 6.933 12.018 -0.0062 0.2212 -0.9779 15207TIP3 H2 245 1.485 6.852 11.969 0.0340 -1.1425 1.2261 15208TIP3 OH2 246 1.657 8.423 11.246 0.2718 -0.0388 -0.4459 15208TIP3 H1 247 1.613 8.508 11.241 0.8445 0.2475 -0.6499 15208TIP3 H2 248 1.722 8.433 11.316 -1.9840 -1.4094 2.0655 15209TIP3 OH2 249 7.853 4.038 14.304 0.0196 -0.3241 0.1142 15209TIP3 H1 250 7.946 4.049 14.288 -0.2707 0.1011 -1.4406 15209TIP3 H2 251 7.818 4.001 14.223 -0.8549 -2.4925 1.3847 15210TIP3 OH2 252 3.569 10.252 14.305 -0.4662 -0.1434 0.1663 15210TIP3 H1 253 3.620 10.314 14.358 0.8887 -1.7491 0.8295 15210TIP3 H2 254 3.634 10.190 14.272 -1.8743 -1.7030 0.2228 15211TIP3 OH2 255 6.974 0.216 14.220 -0.4927 0.1597 -0.8585 15211TIP3 H1 256 7.029 0.284 14.182 -0.9705 0.0697 -1.7554 15211TIP3 H2 257 6.966 0.150 14.150 -0.1223 -0.7731 -0.0525 15212TIP3 OH2 258 5.178 7.288 15.174 -0.2898 0.4198 0.3738 15212TIP3 H1 259 5.199 7.261 15.264 -0.6570 1.2860 0.7287 15212TIP3 H2 260 5.106 7.350 15.184 -0.6538 0.1623 -0.5619 15213TIP3 OH2 261 0.392 5.158 9.967 -0.0719 0.1321 -0.4816 15213TIP3 H1 262 0.341 5.181 9.890 0.0483 -1.1135 -0.9526 15213TIP3 H2 263 0.327 5.135 10.033 -0.1464 -0.6306 -0.8138 15214TIP3 OH2 264 2.478 4.502 12.233 -0.1717 0.0359 0.1476 15214TIP3 H1 265 2.405 4.462 12.281 0.2670 -0.3628 0.4871 15214TIP3 H2 266 2.467 4.471 12.143 0.0482 -0.6931 0.3661 15215TIP3 OH2 267 6.127 6.243 13.772 -0.1967 -0.2073 0.6829 15215TIP3 H1 268 6.148 6.303 13.843 -0.1331 -2.0469 2.3112 15215TIP3 H2 269 6.041 6.272 13.741 0.1325 1.1106 0.9563 15216TIP3 OH2 270 3.014 4.976 10.498 0.2469 -0.0736 0.5844 15216TIP3 H1 271 2.924 4.953 10.522 0.1204 0.9513 1.1621 15216TIP3 H2 272 3.047 5.024 10.574 0.6788 1.1010 -0.3150 15217TIP3 OH2 273 10.145 11.158 11.354 0.4547 0.0650 -0.0746 15217TIP3 H1 274 10.091 11.190 11.281 -0.8619 -1.3813 0.2130 15217TIP3 H2 275 10.212 11.225 11.365 0.0272 0.8587 -1.8955 15218TIP3 OH2 276 9.924 3.562 14.194 0.4692 -0.1233 -0.3543 15218TIP3 H1 277 10.012 3.600 14.198 -0.2989 1.6015 1.3814 15218TIP3 H2 278 9.923 3.497 14.264 0.3444 -0.0955 -0.3304 15219TIP3 OH2 279 2.135 8.302 11.246 -0.1479 -0.3719 -0.4328 15219TIP3 H1 280 2.182 8.377 11.284 0.8811 -1.5885 0.8515 15219TIP3 H2 281 2.079 8.271 11.317 0.0545 -1.2948 -0.6597 15220TIP3 OH2 282 6.628 5.557 8.688 -0.2409 0.0491 -0.2458 15220TIP3 H1 283 6.680 5.569 8.609 0.6710 0.9220 0.4537 15220TIP3 H2 284 6.575 5.637 8.694 -0.5465 -0.1602 -0.1557 15221TIP3 OH2 285 8.974 0.769 11.224 -0.9223 1.0766 -0.6950 15221TIP3 H1 286 8.887 0.775 11.185 -1.2177 -0.0860 -0.2718 15221TIP3 H2 287 9.003 0.680 11.204 -0.2081 1.1615 -0.0796 15222TIP3 OH2 288 10.753 3.507 13.167 0.0940 -0.0033 0.1934 15222TIP3 H1 289 10.745 3.579 13.229 1.7388 2.0790 -1.8361 15222TIP3 H2 290 10.834 3.525 13.120 -1.4576 -0.9445 -3.1472 15223TIP3 OH2 291 8.808 9.773 7.541 -0.2189 -0.1489 0.2349 15223TIP3 H1 292 8.741 9.712 7.573 -0.2888 -0.1443 0.0955 15223TIP3 H2 293 8.890 9.731 7.565 -0.2725 0.1920 1.0644 15224TIP3 OH2 294 8.815 7.651 11.363 -0.3462 -0.7565 -0.2455 15224TIP3 H1 295 8.764 7.572 11.379 -0.5988 -0.5128 0.1656 15224TIP3 H2 296 8.751 7.722 11.365 0.0634 -0.3925 0.7489 15225TIP3 OH2 297 1.072 5.884 8.905 0.4570 -0.4460 0.1862 15225TIP3 H1 298 1.124 5.964 8.918 -0.9592 0.6742 -0.7682 15225TIP3 H2 299 1.129 5.814 8.937 2.3925 0.7563 -0.3857 15226TIP3 OH2 300 6.310 11.398 12.851 -0.6136 0.3185 0.0069 15226TIP3 H1 301 6.380 11.333 12.845 -0.8113 -0.0004 0.9976 15226TIP3 H2 302 6.340 11.471 12.797 0.7982 0.4662 0.9247 15227TIP3 OH2 303 6.342 9.030 12.749 -0.8543 -0.0206 0.3415 15227TIP3 H1 304 6.314 8.956 12.696 -0.1395 0.7081 -1.1353 15227TIP3 H2 305 6.429 9.052 12.715 -0.8283 1.1514 1.0982 15228TIP3 OH2 306 8.900 1.526 10.728 -0.3719 0.3420 -0.1262 15228TIP3 H1 307 8.822 1.471 10.733 1.1535 -1.9025 0.6379 15228TIP3 H2 308 8.948 1.494 10.652 0.4332 0.7852 0.1802 15229TIP3 OH2 309 4.589 3.968 9.204 -0.1230 0.0349 -0.6356 15229TIP3 H1 310 4.618 4.009 9.286 -0.0034 0.5171 -0.9145 15229TIP3 H2 311 4.495 3.955 9.214 -0.3661 1.4323 -0.9880 15230TIP3 OH2 312 5.863 2.440 9.442 -0.1805 0.5777 -0.5430 15230TIP3 H1 313 5.853 2.476 9.530 -0.9042 -0.5829 -0.1287 15230TIP3 H2 314 5.944 2.390 9.445 0.2277 1.2210 -0.7823 15231TIP3 OH2 315 3.477 10.055 10.775 -0.1265 -0.2184 -0.4963 15231TIP3 H1 316 3.418 10.042 10.701 0.4094 -2.6868 -0.5690 15231TIP3 H2 317 3.552 10.102 10.739 -0.8100 0.5145 -0.9997 15232TIP3 OH2 318 3.142 7.144 13.660 -0.3090 0.4296 0.4219 15232TIP3 H1 319 3.180 7.071 13.710 -1.4134 -0.0858 0.5478 15232TIP3 H2 320 3.137 7.111 13.570 2.1184 1.5261 -0.2143 15233TIP3 OH2 321 5.673 7.927 7.932 0.7169 0.1053 -0.6151 15233TIP3 H1 322 5.600 7.865 7.937 0.4477 0.4718 0.0685 15233TIP3 H2 323 5.633 8.009 7.902 0.6016 0.6636 0.9743 15234TIP3 OH2 324 7.811 10.969 10.768 0.3246 0.5804 -0.1535 15234TIP3 H1 325 7.883 11.027 10.791 0.7047 -0.5780 1.7759 15234TIP3 H2 326 7.851 10.906 10.706 0.3157 1.3629 -0.9797 15235TIP3 OH2 327 10.361 8.976 10.451 0.3292 0.2763 -0.1375 15235TIP3 H1 328 10.272 8.995 10.480 1.0215 2.4148 0.8172 15235TIP3 H2 329 10.352 8.949 10.359 -1.3648 -0.5478 0.2448 15236TIP3 OH2 330 0.527 8.414 12.296 -0.0318 -0.3226 0.0430 15236TIP3 H1 331 0.561 8.397 12.383 -1.0925 0.3442 0.6008 15236TIP3 H2 332 0.599 8.457 12.249 0.8053 -1.3766 0.3217 15237TIP3 OH2 333 10.561 11.006 10.020 0.2903 0.4369 -0.1470 15237TIP3 H1 334 10.553 11.049 10.106 -0.4765 1.1256 -0.5432 15237TIP3 H2 335 10.634 10.945 10.030 0.4290 0.7543 0.8957 15238TIP3 OH2 336 3.953 7.785 8.769 0.3524 -0.2736 -0.2436 15238TIP3 H1 337 3.890 7.742 8.710 0.8016 -0.9395 -0.2539 15238TIP3 H2 338 3.906 7.861 8.802 -0.3309 -0.5491 -0.5428 15239TIP3 OH2 339 7.769 0.213 13.379 0.4568 -0.3485 -0.1618 15239TIP3 H1 340 7.839 0.152 13.353 0.4638 -0.4253 0.0357 15239TIP3 H2 341 7.789 0.234 13.471 -0.2717 -1.0497 0.1659 15240TIP3 OH2 342 1.392 10.243 8.102 0.0954 -0.5550 1.2197 15240TIP3 H1 343 1.389 10.272 8.011 0.5739 1.3771 1.7553 15240TIP3 H2 344 1.316 10.286 8.143 0.7743 -0.1016 2.0453 15241TIP3 OH2 345 3.798 3.118 10.001 -0.1719 0.0915 -0.1284 15241TIP3 H1 346 3.771 3.141 9.912 -0.8973 -0.1314 0.0298 15241TIP3 H2 347 3.844 3.196 10.033 -3.0154 1.6299 0.5783 15242TIP3 OH2 348 10.959 4.137 10.722 -0.2574 -0.0053 -0.3557 15242TIP3 H1 349 10.922 4.056 10.755 -0.0863 -0.3985 -1.1076 15242TIP3 H2 350 10.886 4.199 10.722 -0.1445 0.1885 1.2640 15243TIP3 OH2 351 8.822 9.347 10.394 -0.1495 0.1041 0.1062 15243TIP3 H1 352 8.884 9.388 10.453 0.9161 -1.5096 0.1738 15243TIP3 H2 353 8.866 9.346 10.309 0.4938 -2.0897 0.3939 15244TIP3 OH2 354 3.400 0.464 11.203 -0.4460 -0.0865 -0.3496 15244TIP3 H1 355 3.322 0.518 11.193 -0.7827 -0.6231 -0.7040 15244TIP3 H2 356 3.441 0.463 11.117 -0.4716 -0.4366 -0.3603 15245TIP3 OH2 357 10.639 9.176 7.562 0.0627 -0.3667 -0.1968 15245TIP3 H1 358 10.707 9.197 7.498 -0.4496 0.2120 -0.5686 15245TIP3 H2 359 10.671 9.215 7.644 -0.7306 1.7225 -0.8088 15246TIP3 OH2 360 2.311 8.480 11.398 0.0154 -0.5529 0.3566 15246TIP3 H1 361 2.384 8.425 11.370 0.3618 -0.3423 0.8418 15246TIP3 H2 362 2.293 8.454 11.488 -0.3332 -0.4183 0.3288 15247TIP3 OH2 363 3.656 0.637 11.056 0.3776 -0.5800 0.1102 15247TIP3 H1 364 3.611 0.569 11.006 0.1379 1.0567 -2.0518 15247TIP3 H2 365 3.723 0.670 10.996 1.4423 0.1245 1.6264 15248TIP3 OH2 366 9.659 2.317 14.049 -0.2388 0.4716 0.5179 15248TIP3 H1 367 9.652 2.370 14.128 0.1588 0.0462 0.8460 15248TIP3 H2 368 9.752 2.315 14.030 0.1702 -2.5789 2.2609 15249TIP3 OH2 369 11.104 1.477 10.770 0.3082 -0.0067 -0.4950 15249TIP3 H1 370 11.016 1.440 10.761 0.0138 0.7671 -0.8745 15249TIP3 H2 371 11.099 1.561 10.724 0.8206 0.7466 0.7856 15250TIP3 OH2 372 7.799 0.912 10.966 -0.0871 -0.0200 0.2074 15250TIP3 H1 373 7.728 0.858 10.931 -1.1506 0.7904 1.0521 15250TIP3 H2 374 7.874 0.853 10.970 -1.4757 -1.7938 2.1152 15251TIP3 OH2 375 0.179 10.618 12.939 -0.2113 0.5947 0.5325 15251TIP3 H1 376 0.085 10.628 12.927 -0.3316 -0.6067 0.3478 15251TIP3 H2 377 0.188 10.542 12.998 0.6460 0.5264 0.3292 15252TIP3 OH2 378 6.566 5.987 11.856 0.6071 -0.1264 0.2363 15252TIP3 H1 379 6.644 5.947 11.894 0.3787 -1.5530 -0.7278 15252TIP3 H2 380 6.599 6.049 11.791 0.9452 -0.5303 0.0199 15253TIP3 OH2 381 9.019 10.618 14.479 0.2093 -0.4262 -0.2593 15253TIP3 H1 382 9.113 10.636 14.478 0.0401 0.5214 -0.3703 15253TIP3 H2 383 8.990 10.641 14.390 0.0311 -1.6472 -0.5336 15254TIP3 OH2 384 10.573 2.419 11.657 -0.2078 0.0778 -1.0567 15254TIP3 H1 385 10.602 2.508 11.639 -1.4965 0.6938 -0.2724 15254TIP3 H2 386 10.593 2.406 11.750 0.5465 -0.6845 -1.3229 15255TIP3 OH2 387 7.532 10.555 11.885 -0.6272 -0.0303 0.1448 15255TIP3 H1 388 7.467 10.567 11.816 -1.8260 -1.5560 0.9444 15255TIP3 H2 389 7.493 10.491 11.944 1.0697 -0.0167 1.3642 15256TIP3 OH2 390 1.179 1.163 10.453 -0.4564 -0.0274 -0.1366 15256TIP3 H1 391 1.107 1.154 10.391 -0.2368 2.0788 -0.7456 15256TIP3 H2 392 1.253 1.194 10.401 0.9037 -1.9589 0.5148 15257TIP3 OH2 393 4.006 2.319 7.892 0.4540 -0.2746 -0.0288 15257TIP3 H1 394 3.989 2.267 7.813 -0.2202 -2.3337 1.3740 15257TIP3 H2 395 3.978 2.262 7.964 0.2983 1.8381 1.6707 15258TIP3 OH2 396 11.126 0.543 10.311 0.4911 0.2682 0.8389 15258TIP3 H1 397 11.057 0.488 10.347 0.8030 0.2401 1.4107 15258TIP3 H2 398 11.112 0.541 10.216 -2.1436 2.6737 1.0424 15259TIP3 OH2 399 10.464 3.007 10.159 -0.1848 -0.9512 0.0169 15259TIP3 H1 400 10.495 2.949 10.089 0.2410 0.5880 -1.1171 15259TIP3 H2 401 10.384 3.046 10.124 1.4754 1.9709 -0.8994 15260TIP3 OH2 402 7.262 9.980 10.326 0.2988 0.2785 1.0131 15260TIP3 H1 403 7.354 9.968 10.306 -0.2944 -0.9183 -1.2780 15260TIP3 H2 404 7.230 9.893 10.349 -0.8009 0.1307 -0.8741 15261TIP3 OH2 405 0.640 10.217 11.177 -0.2618 -0.2880 -0.3316 15261TIP3 H1 406 0.735 10.208 11.182 -0.4332 -1.8351 2.3667 15261TIP3 H2 407 0.618 10.284 11.242 -0.9735 1.0523 -1.8829 15262TIP3 OH2 408 3.384 7.664 14.015 -0.2730 0.0320 -0.2640 15262TIP3 H1 409 3.353 7.677 13.925 0.7993 0.4006 -0.6030 15262TIP3 H2 410 3.453 7.730 14.026 -1.1779 0.7680 1.2464 15263TIP3 OH2 411 4.917 2.918 9.519 -0.1617 0.2058 -0.1961 15263TIP3 H1 412 4.856 2.980 9.559 1.8281 0.5811 2.5150 15263TIP3 H2 413 4.900 2.836 9.565 0.9769 0.1759 0.1836 15264TIP3 OH2 414 11.512 6.687 13.218 -0.2955 0.1036 -0.0006 15264TIP3 H1 415 11.487 6.771 13.256 -2.0951 -0.4923 0.2251 15264TIP3 H2 416 11.466 6.622 13.272 -0.0415 -0.9477 -1.0230 15265TIP3 OH2 417 8.859 6.270 11.668 -0.2458 0.0611 0.2329 15265TIP3 H1 418 8.871 6.178 11.646 -0.1014 0.3484 -0.9268 15265TIP3 H2 419 8.819 6.268 11.756 -1.8044 -1.1523 -0.4426 15266TIP3 OH2 420 7.052 11.220 10.952 -0.0080 0.6149 -0.0477 15266TIP3 H1 421 7.089 11.299 10.991 0.6859 0.7446 -0.9631 15266TIP3 H2 422 7.108 11.200 10.878 -1.3264 0.3869 -1.0306 15267TIP3 OH2 423 3.230 0.917 13.197 -0.0543 0.7533 -0.1624 15267TIP3 H1 424 3.297 0.979 13.226 0.7973 -0.2863 0.1238 15267TIP3 H2 425 3.261 0.831 13.226 -2.3088 0.3886 1.4968 15268TIP3 OH2 426 5.323 7.030 8.934 0.5243 0.3266 -0.2692 15268TIP3 H1 427 5.253 7.084 8.971 -0.9858 -1.0918 -0.9430 15268TIP3 H2 428 5.394 7.036 8.998 -0.7915 0.5253 1.2446 15269TIP3 OH2 429 5.363 7.969 11.532 -0.5054 -0.9126 -0.4201 15269TIP3 H1 430 5.445 8.016 11.543 0.2354 -2.5417 1.5805 15269TIP3 H2 431 5.359 7.949 11.438 -0.5151 2.3577 -1.2178 15270TIP3 OH2 432 11.407 5.544 8.797 -0.5601 0.2753 0.0054 15270TIP3 H1 433 11.378 5.467 8.846 1.1334 0.6243 1.7088 15270TIP3 H2 434 11.367 5.618 8.843 -1.1030 0.4886 -0.8000 15271TIP3 OH2 435 1.484 4.464 10.846 0.3744 -0.5866 -0.4075 15271TIP3 H1 436 1.567 4.462 10.798 -0.1590 0.9497 -1.4658 15271TIP3 H2 437 1.509 4.470 10.938 1.4208 -2.6731 -0.5066 15272TIP3 OH2 438 9.406 7.628 10.160 -0.2857 0.3937 0.3944 15272TIP3 H1 439 9.361 7.560 10.110 -2.7435 2.6317 -0.6920 15272TIP3 H2 440 9.458 7.676 10.096 0.4985 0.2655 0.9216 15273TIP3 OH2 441 10.671 4.041 11.448 0.0177 0.5662 0.1710 15273TIP3 H1 442 10.752 4.024 11.497 -1.2749 -3.5915 1.3223 15273TIP3 H2 443 10.692 4.014 11.358 0.5719 1.8961 -0.1088 15274TIP3 OH2 444 3.073 0.362 10.657 -0.1498 0.6428 -0.1968 15274TIP3 H1 445 3.015 0.321 10.593 -0.9148 1.3273 0.0436 15274TIP3 H2 446 3.014 0.400 10.722 0.6135 -0.1127 0.9746 15275TIP3 OH2 447 5.031 9.200 12.058 0.2697 0.1962 -0.2395 15275TIP3 H1 448 5.119 9.233 12.077 0.2919 -1.2625 2.7449 15275TIP3 H2 449 5.042 9.105 12.053 -1.2499 -0.0964 1.2220 15276TIP3 OH2 450 6.518 0.906 14.043 -0.6585 -0.2470 0.1850 15276TIP3 H1 451 6.543 0.968 13.974 -0.5978 -0.8346 -0.3283 15276TIP3 H2 452 6.439 0.864 14.010 -1.1747 0.1428 0.9024 15277TIP3 OH2 453 3.988 1.899 11.607 -0.3036 -0.4759 0.0601 15277TIP3 H1 454 3.975 1.917 11.700 -0.1539 1.6015 -0.2727 15277TIP3 H2 455 4.001 1.804 11.602 3.0934 -0.2879 2.5670 15278TIP3 OH2 456 2.021 0.216 9.344 0.4966 0.1573 -0.0413 15278TIP3 H1 457 2.027 0.306 9.313 -0.5489 0.1305 -0.3798 15278TIP3 H2 458 2.071 0.165 9.280 2.4125 0.6511 1.0031 15279TIP3 OH2 459 9.513 0.122 10.699 0.3830 0.2096 -0.5592 15279TIP3 H1 460 9.448 0.110 10.630 0.5405 -0.5448 -0.5848 15279TIP3 H2 461 9.464 0.109 10.781 0.5546 -0.6925 -0.5867 15280TIP3 OH2 462 0.012 5.414 8.404 0.2651 -0.0220 0.1285 15280TIP3 H1 463 -0.042 5.355 8.352 -0.1848 -0.0695 0.6342 15280TIP3 H2 464 0.097 5.371 8.410 1.0687 1.0262 -2.4540 15281TIP3 OH2 465 3.462 8.829 12.379 0.5860 -0.3659 -0.2980 15281TIP3 H1 466 3.496 8.862 12.461 1.0124 -0.2839 -0.5089 15281TIP3 H2 467 3.486 8.736 12.379 0.7781 -0.3159 -0.4308 15282TIP3 OH2 468 10.317 2.884 8.223 0.0945 -0.4155 0.3535 15282TIP3 H1 469 10.400 2.913 8.262 0.5771 -0.3943 -0.6594 15282TIP3 H2 470 10.300 2.947 8.153 -0.5710 -0.6527 0.2939 15283TIP3 OH2 471 0.357 11.421 9.349 0.6632 0.0244 -0.4150 15283TIP3 H1 472 0.356 11.347 9.289 -0.2804 0.3393 -0.7960 15283TIP3 H2 473 0.408 11.390 9.424 1.6331 -0.4586 -1.2476 15284TIP3 OH2 474 2.190 1.601 7.721 0.0798 -0.0397 -0.0583 15284TIP3 H1 475 2.161 1.570 7.635 0.3309 -2.2913 0.5984 15284TIP3 H2 476 2.118 1.654 7.753 0.2159 1.3470 -1.8669 15285TIP3 OH2 477 4.778 9.600 12.733 -0.4141 0.2850 -0.3530 15285TIP3 H1 478 4.706 9.637 12.682 -1.2007 1.3095 1.4332 15285TIP3 H2 479 4.739 9.525 12.779 -0.3469 0.8155 0.5836 15286TIP3 OH2 480 10.616 9.589 12.107 0.1406 -0.1332 -0.1514 15286TIP3 H1 481 10.528 9.563 12.132 0.2131 -0.4412 -0.2056 15286TIP3 H2 482 10.606 9.675 12.067 0.2761 1.4102 2.8451 15287TIP3 OH2 483 6.007 4.841 11.725 -0.1923 -0.1673 -0.9103 15287TIP3 H1 484 6.096 4.807 11.733 -0.3655 -1.1032 -2.4868 15287TIP3 H2 485 6.009 4.898 11.648 -0.7971 0.3742 -0.5376 15288TIP3 OH2 486 6.445 4.406 13.042 -0.1583 0.2805 0.1675 15288TIP3 H1 487 6.432 4.312 13.051 0.4726 0.1248 -0.4788 15288TIP3 H2 488 6.540 4.418 13.046 -0.1080 0.6689 -1.6254 15289TIP3 OH2 489 5.666 9.943 14.249 -0.4876 0.3558 -0.0197 15289TIP3 H1 490 5.718 9.895 14.313 -0.7029 1.4555 1.0153 15289TIP3 H2 491 5.729 9.999 14.203 -0.3712 -0.2572 -0.6315 15290TIP3 OH2 492 10.708 9.733 12.964 -0.1711 0.0285 -0.1341 15290TIP3 H1 493 10.720 9.650 13.011 0.2601 -0.9649 -1.9192 15290TIP3 H2 494 10.777 9.790 12.998 0.4490 -0.8364 0.0991 15291TIP3 OH2 495 8.568 1.105 13.885 0.7804 -0.2737 0.4383 15291TIP3 H1 496 8.599 1.195 13.885 -0.0723 0.0418 1.4822 15291TIP3 H2 497 8.629 1.058 13.829 1.1736 0.9716 -0.1999 15292TIP3 OH2 498 2.364 7.872 8.638 -0.3819 -0.3554 -0.0238 15292TIP3 H1 499 2.456 7.877 8.612 -0.6510 -0.1914 -0.9704 15292TIP3 H2 500 2.350 7.949 8.693 0.2233 -0.7758 0.7437 15293TIP3 OH2 501 1.759 3.737 7.029 -0.1051 -0.5717 -0.1453 15293TIP3 H1 502 1.795 3.665 6.976 -1.5058 -2.1663 0.9464 15293TIP3 H2 503 1.696 3.780 6.971 2.0628 1.0456 -1.4342 15294TIP3 OH2 504 10.842 8.967 7.159 -0.2638 -0.0560 -0.4105 15294TIP3 H1 505 10.848 9.007 7.072 0.2320 1.3530 0.2427 15294TIP3 H2 506 10.767 8.908 7.153 -0.3963 0.2094 -1.7152 15295TIP3 OH2 507 5.408 6.285 12.293 0.0901 -0.0808 0.1129 15295TIP3 H1 508 5.338 6.240 12.245 -0.0674 1.3714 -1.1079 15295TIP3 H2 509 5.421 6.367 12.245 0.2823 1.2381 2.2676 15296TIP3 OH2 510 7.213 3.968 10.241 -0.0956 0.3275 -0.2378 15296TIP3 H1 511 7.121 3.993 10.228 -0.2170 0.3191 0.5471 15296TIP3 H2 512 7.210 3.892 10.299 0.4435 1.1617 0.9328 15297TIP3 OH2 513 10.535 5.796 13.903 0.0604 -0.8393 -0.4493 15297TIP3 H1 514 10.505 5.705 13.908 -1.2309 -0.4084 -0.1503 15297TIP3 H2 515 10.476 5.844 13.960 -0.9063 0.6052 -2.5612 15298TIP3 OH2 516 4.169 10.481 9.103 0.1516 0.0749 0.0701 15298TIP3 H1 517 4.213 10.498 9.186 1.1013 0.2771 -0.4465 15298TIP3 H2 518 4.106 10.412 9.122 0.8698 -0.3929 0.7981 15299TIP3 OH2 519 11.176 0.596 9.018 0.4239 0.2985 0.3329 15299TIP3 H1 520 11.098 0.541 9.013 0.5368 0.1403 0.3088 15299TIP3 H2 521 11.194 0.603 9.112 0.0811 0.7612 0.3683 15300TIP3 OH2 522 0.880 10.747 11.016 0.0597 0.1109 0.3831 15300TIP3 H1 523 0.962 10.785 11.047 0.1631 -0.4515 0.7945 15300TIP3 H2 524 0.860 10.678 11.078 -0.8855 0.4406 0.4611 15301TIP3 OH2 525 6.291 9.877 7.640 0.3159 -0.1546 0.4160 15301TIP3 H1 526 6.283 9.933 7.718 -2.7923 0.3956 -0.1839 15301TIP3 H2 527 6.211 9.894 7.590 0.4097 -3.3107 -1.0276 15302TIP3 OH2 528 2.698 3.087 11.839 0.2190 0.3185 -0.2719 15302TIP3 H1 529 2.621 3.109 11.891 -1.4138 -1.8717 -1.6139 15302TIP3 H2 530 2.723 3.000 11.868 1.4485 0.4904 -0.7449 15303TIP3 OH2 531 9.371 1.832 14.672 -0.1609 0.3268 0.4297 15303TIP3 H1 532 9.296 1.788 14.711 -0.3366 -0.7632 -1.0542 15303TIP3 H2 533 9.447 1.787 14.710 -0.2681 0.6412 1.0326 15304TIP3 OH2 534 1.484 2.926 11.168 -0.2592 0.4095 -0.1484 15304TIP3 H1 535 1.397 2.922 11.129 -0.6224 0.5328 0.6332 15304TIP3 H2 536 1.498 2.838 11.203 0.0375 0.3193 -0.4849 15305TIP3 OH2 537 7.877 2.213 9.423 -0.7311 -0.4639 -0.1304 15305TIP3 H1 538 7.833 2.231 9.506 -2.3431 0.7227 -1.1777 15305TIP3 H2 539 7.805 2.202 9.360 0.3382 3.1957 -2.2781 15306TIP3 OH2 540 4.356 0.827 14.784 -0.5044 -0.0724 0.0702 15306TIP3 H1 541 4.292 0.765 14.752 -0.5634 0.3832 -0.7266 15306TIP3 H2 542 4.386 0.874 14.705 1.0399 -0.4962 0.3723 15307TIP3 OH2 543 0.948 6.931 12.993 0.0101 0.5401 -0.1804 15307TIP3 H1 544 0.952 6.891 13.080 1.7620 0.0775 -0.4358 15307TIP3 H2 545 1.010 7.004 12.998 -0.1866 0.7579 -0.9133 15308TIP3 OH2 546 5.166 6.776 14.023 0.2978 0.3930 -0.1084 15308TIP3 H1 547 5.116 6.858 14.024 0.8951 0.7701 -0.9990 15308TIP3 H2 548 5.246 6.796 13.976 0.0777 -0.9242 -1.1248 15309TIP3 OH2 549 9.644 1.991 7.525 -0.0180 0.7283 -0.3026 15309TIP3 H1 550 9.554 1.958 7.527 0.6716 -1.3449 2.2343 15309TIP3 H2 551 9.649 2.051 7.600 1.3121 -1.1674 1.2084 15310TIP3 OH2 552 4.264 2.983 11.916 0.0967 0.1421 0.4614 15310TIP3 H1 553 4.250 2.995 11.822 0.9636 -1.7565 0.0460 15310TIP3 H2 554 4.356 3.004 11.930 0.3521 -0.9962 0.5938 15311TIP3 OH2 555 1.596 6.605 9.498 -0.1034 0.1465 0.4256 15311TIP3 H1 556 1.685 6.574 9.514 2.0961 4.6120 -1.3402 15311TIP3 H2 557 1.590 6.614 9.403 -1.8875 1.3333 0.5926 15312TIP3 OH2 558 8.344 4.742 14.268 -0.8821 0.2956 0.5880 15312TIP3 H1 559 8.361 4.793 14.189 -3.3157 0.5581 0.1303 15312TIP3 H2 560 8.383 4.793 14.339 -1.4915 1.8023 -0.0964 15313TIP3 OH2 561 0.797 4.870 7.658 0.6748 0.2421 -0.7552 15313TIP3 H1 562 0.844 4.891 7.578 0.2021 -0.3280 -1.1898 15313TIP3 H2 563 0.710 4.908 7.645 0.4168 -0.3389 -0.7544 15314TIP3 OH2 564 4.009 0.433 11.475 -0.0315 0.6423 -0.4969 15314TIP3 H1 565 4.095 0.413 11.438 -0.7394 -1.6294 -1.0433 15314TIP3 H2 566 3.958 0.465 11.401 0.1392 1.3853 -0.3027 15315TIP3 OH2 567 3.153 5.385 13.601 -0.5103 0.0380 -0.1933 15315TIP3 H1 568 3.116 5.362 13.516 0.7703 1.0923 -1.0774 15315TIP3 H2 569 3.086 5.441 13.641 -1.1427 -0.5028 -0.4889 15316TIP3 OH2 570 6.898 1.986 13.363 0.4626 -0.1170 -0.2327 15316TIP3 H1 571 6.949 2.035 13.298 0.2693 -0.5301 -0.7044 15316TIP3 H2 572 6.851 1.920 13.311 -0.1804 -0.0461 0.2539 15317TIP3 OH2 573 9.989 1.390 8.577 -0.8303 0.4086 -0.2032 15317TIP3 H1 574 10.067 1.341 8.603 -0.9652 -1.0464 -2.3015 15317TIP3 H2 575 9.924 1.370 8.644 0.3012 0.9818 1.1244 15318TIP3 OH2 576 10.865 2.336 11.622 -0.4365 -0.3262 -0.0716 15318TIP3 H1 577 10.921 2.259 11.620 1.7410 1.1655 -1.3137 15318TIP3 H2 578 10.785 2.309 11.578 -0.7371 -2.5005 1.6462 15319TIP3 OH2 579 10.599 10.116 7.215 0.1692 -0.4616 -0.4100 15319TIP3 H1 580 10.533 10.175 7.252 1.8015 1.0190 0.2771 15319TIP3 H2 581 10.574 10.108 7.123 -0.2862 1.0567 -0.4532 15320TIP3 OH2 582 4.178 7.699 9.004 -0.2994 0.1414 0.6776 15320TIP3 H1 583 4.264 7.666 9.029 0.5636 1.5827 -0.2566 15320TIP3 H2 584 4.130 7.621 8.976 0.7178 -0.6731 1.1389 15321TIP3 OH2 585 4.424 5.885 14.120 -0.0244 0.2010 0.6389 15321TIP3 H1 586 4.370 5.869 14.197 -1.6105 -0.4067 -0.5547 15321TIP3 H2 587 4.421 5.803 14.071 -1.8795 1.5628 -1.7252 15322TIP3 OH2 588 8.784 3.058 10.507 0.1818 0.0113 -0.9088 15322TIP3 H1 589 8.710 3.030 10.452 -3.4762 0.7705 3.1157 15322TIP3 H2 590 8.836 2.979 10.519 -2.1051 -1.6030 -0.9617 15323TIP3 OH2 591 5.957 1.771 9.494 0.1466 0.6756 0.3690 15323TIP3 H1 592 5.875 1.780 9.445 0.5495 0.1044 -0.4224 15323TIP3 H2 593 5.937 1.808 9.580 -1.9039 -2.1677 1.2829 15324TIP3 OH2 594 0.733 7.144 10.216 -0.1760 0.3911 -0.2426 15324TIP3 H1 595 0.659 7.127 10.157 0.0910 -0.7924 -0.2673 15324TIP3 H2 596 0.769 7.057 10.234 -0.5615 0.6470 2.0809 15325TIP3 OH2 597 10.004 9.460 9.455 0.0967 -0.0010 0.1073 15325TIP3 H1 598 9.951 9.522 9.405 0.0238 0.4348 0.7148 15325TIP3 H2 599 9.949 9.382 9.461 0.9898 -0.8991 -2.4053 15326TIP3 OH2 600 6.800 11.147 8.166 -0.7275 -0.1384 0.0880 15326TIP3 H1 601 6.881 11.100 8.187 -0.4856 -0.3515 -1.1904 15326TIP3 H2 602 6.751 11.150 8.248 0.4612 -0.2345 0.8298 15327TIP3 OH2 603 9.138 9.762 11.693 0.1899 0.0896 0.3130 15327TIP3 H1 604 9.077 9.825 11.654 0.0330 0.3488 0.9640 15327TIP3 H2 605 9.082 9.693 11.730 0.2530 0.5256 1.2584 15328TIP3 OH2 606 7.757 3.338 8.035 0.3166 -0.1797 -0.1262 15328TIP3 H1 607 7.852 3.344 8.043 0.1409 2.8760 1.1107 15328TIP3 H2 608 7.725 3.334 8.125 -0.7415 0.9926 -0.4080 15329TIP3 OH2 609 6.647 8.121 14.749 0.2481 -0.5631 -0.0315 15329TIP3 H1 610 6.592 8.179 14.801 1.0177 0.3629 -0.2145 15329TIP3 H2 611 6.590 8.048 14.725 -1.0511 0.6230 -0.6702 15330TIP3 OH2 612 4.394 10.777 14.029 -0.5083 -0.0505 0.2259 15330TIP3 H1 613 4.462 10.843 14.015 -1.0008 0.5717 0.7080 15330TIP3 H2 614 4.339 10.782 13.952 0.5198 -1.2426 -0.6386 15331TIP3 OH2 615 1.430 3.498 7.293 -0.6244 -0.0819 -0.0114 15331TIP3 H1 616 1.373 3.456 7.358 -0.8416 -0.8835 -0.7036 15331TIP3 H2 617 1.501 3.435 7.279 -0.4093 0.2264 -0.3209 15332TIP3 OH2 618 2.318 6.539 9.121 0.1570 -0.0864 -0.0102 15332TIP3 H1 619 2.408 6.568 9.110 -0.9833 3.4425 -1.5880 15332TIP3 H2 620 2.282 6.537 9.032 -1.2222 -2.0533 0.5111 15333TIP3 OH2 621 1.478 0.317 8.681 0.3389 0.1250 0.5933 15333TIP3 H1 622 1.396 0.334 8.635 0.5817 -0.4274 -0.0675 15333TIP3 H2 623 1.494 0.395 8.734 -0.5726 0.2646 0.6713 15334TIP3 OH2 624 9.372 5.505 14.643 0.3906 -0.1105 0.1596 15334TIP3 H1 625 9.424 5.474 14.569 -1.3033 -2.2272 -0.2320 15334TIP3 H2 626 9.305 5.562 14.603 -0.2550 -0.9054 0.0807 15335TIP3 OH2 627 10.980 4.279 11.746 -0.1940 -0.2789 0.3060 15335TIP3 H1 628 10.951 4.309 11.659 -0.5085 -1.0660 0.1277 15335TIP3 H2 629 11.029 4.353 11.781 0.4496 -0.1550 -0.7877 15336TIP3 OH2 630 5.196 11.429 12.193 -0.2607 0.5844 -0.0261 15336TIP3 H1 631 5.211 11.507 12.245 -0.8899 1.4884 -1.1657 15336TIP3 H2 632 5.179 11.360 12.258 -0.0801 1.4627 0.9790 15337TIP3 OH2 633 1.166 3.343 15.235 0.2713 -0.1579 -0.3798 15337TIP3 H1 634 1.220 3.307 15.305 -0.9036 0.0646 0.6641 15337TIP3 H2 635 1.223 3.406 15.191 -0.1990 2.9395 3.0481 15338TIP3 OH2 636 0.808 7.969 7.577 0.4540 0.2224 0.6187 15338TIP3 H1 637 0.895 7.981 7.540 0.9673 0.3119 1.8193 15338TIP3 H2 638 0.815 7.889 7.629 -0.7479 -0.9270 -0.8912 15339TIP3 OH2 639 2.360 4.358 9.210 0.0710 0.2836 0.2166 15339TIP3 H1 640 2.308 4.419 9.262 -0.8266 -0.8371 0.6700 15339TIP3 H2 641 2.376 4.285 9.269 1.0123 0.0078 -0.3664 15340TIP3 OH2 642 11.085 10.489 10.429 0.1095 -0.3515 0.6591 15340TIP3 H1 643 11.091 10.540 10.510 -1.4708 1.9499 -0.5497 15340TIP3 H2 644 11.127 10.544 10.363 1.5509 -2.2739 -0.1151 15341TIP3 OH2 645 6.467 7.600 8.267 0.3669 -0.0414 -0.4481 15341TIP3 H1 646 6.378 7.563 8.268 0.8586 -1.2589 -0.5043 15341TIP3 H2 647 6.502 7.579 8.354 0.3983 0.9724 -0.2062 15342TIP3 OH2 648 6.530 7.662 14.381 0.1302 0.1826 -0.2281 15342TIP3 H1 649 6.529 7.711 14.299 -1.2975 -0.3661 -0.5785 15342TIP3 H2 650 6.438 7.647 14.400 0.4433 0.2774 1.4796 15343TIP3 OH2 651 7.136 1.593 14.259 0.1436 -0.2988 -0.7350 15343TIP3 H1 652 7.220 1.571 14.220 0.4883 -0.2534 -0.0391 15343TIP3 H2 653 7.096 1.508 14.280 -0.9166 -0.3990 -2.9363 15344TIP3 OH2 654 1.849 2.069 9.296 -0.0256 0.7078 -0.3919 15344TIP3 H1 655 1.814 2.060 9.208 -0.8564 1.8195 -0.1945 15344TIP3 H2 656 1.795 2.010 9.349 -1.9660 2.6855 -0.0217 15345TIP3 OH2 657 1.188 0.664 8.981 0.1334 0.2322 0.0958 15345TIP3 H1 658 1.122 0.608 9.023 -0.8374 0.5303 -0.9719 15345TIP3 H2 659 1.190 0.743 9.036 0.5770 -0.3151 0.8796 15346TIP3 OH2 660 1.604 4.473 11.088 -0.1828 0.1387 -0.1085 15346TIP3 H1 661 1.578 4.558 11.123 1.1970 -0.0035 1.4183 15346TIP3 H2 662 1.698 4.468 11.105 -0.4800 -2.3356 1.3196 15347TIP3 OH2 663 8.936 10.918 14.394 -0.0853 0.2736 -0.1768 15347TIP3 H1 664 8.893 11.002 14.381 -1.3076 -0.2449 0.3676 15347TIP3 H2 665 8.865 10.854 14.392 0.9460 -0.9032 -1.7961 15348TIP3 OH2 666 3.022 9.484 13.488 0.0227 -0.8103 -0.4429 15348TIP3 H1 667 2.947 9.511 13.542 -0.0985 -1.8235 -0.0761 15348TIP3 H2 668 3.062 9.566 13.460 -0.1411 -0.2475 0.8811 15349TIP3 OH2 669 1.688 2.731 13.093 0.3162 -0.2590 -0.5033 15349TIP3 H1 670 1.622 2.786 13.051 0.5460 -0.6627 -1.4128 15349TIP3 H2 671 1.709 2.664 13.028 -0.3363 -1.7616 0.7863 15350TIP3 OH2 672 5.588 3.368 9.224 -0.9408 0.0304 0.0201 15350TIP3 H1 673 5.650 3.298 9.244 -0.4704 0.3277 -0.3907 15350TIP3 H2 674 5.541 3.337 9.147 -3.3508 -1.5035 1.9458 15351TIP3 OH2 675 10.964 8.395 12.963 0.6704 -0.1288 0.5665 15351TIP3 H1 676 10.976 8.300 12.957 1.5878 -0.0192 0.5758 15351TIP3 H2 677 10.874 8.409 12.935 0.5005 -1.0089 0.6293 15352TIP3 OH2 678 8.490 0.243 8.397 -0.2454 0.2890 0.6903 15352TIP3 H1 679 8.584 0.222 8.401 -0.5570 -0.9829 2.7348 15352TIP3 H2 680 8.487 0.338 8.385 1.3321 0.5235 1.8057 15353TIP3 OH2 681 5.779 7.986 8.718 -0.5397 0.4366 -0.6737 15353TIP3 H1 682 5.848 7.999 8.653 -0.9421 1.5581 -0.9027 15353TIP3 H2 683 5.720 7.922 8.678 1.3551 -2.1174 0.3558 15354TIP3 OH2 684 8.249 1.829 12.306 -0.1811 -0.3795 0.2973 15354TIP3 H1 685 8.238 1.901 12.245 -0.1529 0.3021 1.0783 15354TIP3 H2 686 8.255 1.871 12.392 3.0989 -1.0211 0.5157 15355TIP3 OH2 687 7.327 6.113 9.392 0.2602 -0.3319 -0.1975 15355TIP3 H1 688 7.269 6.155 9.456 0.4050 -0.3611 -0.0478 15355TIP3 H2 689 7.415 6.139 9.417 0.3546 -0.7640 -0.0724 15356TIP3 OH2 690 9.618 3.685 8.238 -0.8546 -0.5024 0.1582 15356TIP3 H1 691 9.685 3.735 8.283 -1.2918 1.0371 -0.8227 15356TIP3 H2 692 9.566 3.751 8.192 -1.1719 -1.8862 -1.5677 15357TIP3 OH2 693 3.080 7.578 11.746 0.0505 -0.1432 0.4621 15357TIP3 H1 694 3.090 7.512 11.677 -1.4429 -0.2898 0.3473 15357TIP3 H2 695 3.160 7.631 11.741 -0.9665 1.3953 -3.0703 15358TIP3 OH2 696 3.161 10.825 8.188 -0.1824 -0.1944 0.1368 15358TIP3 H1 697 3.087 10.765 8.195 -1.2674 0.9513 -0.9130 15358TIP3 H2 698 3.190 10.817 8.097 -0.6706 1.1955 -0.1696 15359TIP3 OH2 699 9.646 5.346 9.206 0.3945 -0.4354 0.2656 15359TIP3 H1 700 9.678 5.261 9.236 -0.2057 -0.6432 0.3427 15359TIP3 H2 701 9.722 5.388 9.167 0.4640 -1.4440 -0.7405 15360TIP3 OH2 702 6.072 10.840 12.110 -0.2738 -0.5399 -0.4744 15360TIP3 H1 703 6.028 10.890 12.041 -0.4861 -0.4917 -0.3048 15360TIP3 H2 704 6.043 10.750 12.098 1.5172 -0.9767 -1.9177 15361TIP3 OH2 705 8.012 1.147 13.997 -0.2682 0.2354 -0.2304 15361TIP3 H1 706 8.106 1.136 13.984 -0.0789 1.0420 0.3603 15361TIP3 H2 707 7.972 1.078 13.944 0.5395 1.5371 -2.6904 15362TIP3 OH2 708 9.181 3.940 12.763 -0.1762 -0.4531 -0.0119 15362TIP3 H1 709 9.259 3.977 12.804 -1.0742 0.2353 1.1499 15362TIP3 H2 710 9.172 3.853 12.803 0.0347 -0.5555 -0.1895 15363TIP3 OH2 711 2.663 1.183 9.394 -0.5550 -0.5094 -0.4276 15363TIP3 H1 712 2.690 1.212 9.307 1.0387 -1.2538 -0.2148 15363TIP3 H2 713 2.639 1.091 9.382 2.9690 -1.6919 0.4477 15364TIP3 OH2 714 6.686 0.011 10.935 0.3572 0.2288 0.0761 15364TIP3 H1 715 6.719 -0.033 11.013 2.0856 1.9990 0.4359 15364TIP3 H2 716 6.754 0.074 10.912 -1.1941 1.4784 -1.4257 15365TIP3 OH2 717 3.220 1.588 7.945 -0.0075 -0.1657 0.2053 15365TIP3 H1 718 3.305 1.549 7.962 0.8292 1.8413 0.9974 15365TIP3 H2 719 3.238 1.660 7.884 -1.4945 -1.0292 -1.3458 15366TIP3 OH2 720 6.582 3.219 13.720 0.3767 0.0202 0.5633 15366TIP3 H1 721 6.657 3.274 13.743 0.6779 -0.4193 0.6379 15366TIP3 H2 722 6.512 3.281 13.698 0.9052 0.4354 0.0330 15367TIP3 OH2 723 0.671 4.923 0.282 -0.5254 -0.4534 0.0770 15367TIP3 H1 724 0.609 4.981 0.326 1.5514 0.5256 1.9357 15367TIP3 H2 725 0.709 4.977 0.212 1.0384 0.3762 1.4861 15368TIP3 OH2 726 3.195 2.926 10.904 0.3541 0.4328 0.0582 15368TIP3 H1 727 3.163 2.912 10.815 0.1766 -0.9481 0.3125 15368TIP3 H2 728 3.240 2.844 10.926 -0.3273 0.4318 1.5315 15369TIP3 OH2 729 3.982 4.474 11.328 -0.2032 -0.0940 0.4704 15369TIP3 H1 730 3.913 4.428 11.280 0.0391 -0.3214 0.3353 15369TIP3 H2 731 3.941 4.501 11.410 -0.4605 -0.2026 0.3781 15370TIP3 OH2 732 3.715 9.239 9.983 0.3334 0.6854 0.2528 15370TIP3 H1 733 3.773 9.199 9.918 0.3413 0.8035 0.1847 15370TIP3 H2 734 3.644 9.278 9.931 1.0416 1.9617 0.1921 15371TIP3 OH2 735 10.409 4.425 12.787 0.2953 0.7039 -0.8462 15371TIP3 H1 736 10.456 4.474 12.854 -1.7507 -0.2861 1.4791 15371TIP3 H2 737 10.321 4.462 12.786 -0.8359 -1.7108 -0.1725 15372TIP3 OH2 738 8.475 5.799 11.453 0.3496 0.2901 0.0723 15372TIP3 H1 739 8.560 5.778 11.491 0.3023 2.2973 1.4561 15372TIP3 H2 740 8.443 5.717 11.417 2.6605 -0.5984 -0.0707 15373TIP3 OH2 741 8.781 9.101 21.419 0.0341 0.1959 0.9826 15373TIP3 H1 742 8.695 9.131 21.390 0.1715 1.3686 1.7182 15373TIP3 H2 743 8.842 9.166 21.381 0.7543 -1.3463 -0.6486 15374TIP3 OH2 744 10.134 6.052 11.445 0.0425 0.2155 0.9139 15374TIP3 H1 745 10.226 6.028 11.455 -0.2347 -0.3365 2.4846 15374TIP3 H2 746 10.107 6.009 11.364 1.0087 -0.1535 0.7739 15375TIP3 OH2 747 2.257 3.284 14.625 0.6899 -0.0496 0.1229 15375TIP3 H1 748 2.264 3.244 14.712 -0.6672 1.8848 1.1987 15375TIP3 H2 749 2.346 3.313 14.605 0.9239 -0.0319 1.1277 15376TIP3 OH2 750 11.050 1.387 13.720 0.3902 -0.1896 0.1469 15376TIP3 H1 751 11.090 1.473 13.736 0.3127 -0.3244 1.1889 15376TIP3 H2 752 11.075 1.336 13.797 -2.2554 -0.1058 1.1427 15377TIP3 OH2 753 1.032 5.196 9.479 -0.0008 -0.3886 -0.2168 15377TIP3 H1 754 1.014 5.280 9.436 -1.9215 -0.9254 -0.5592 15377TIP3 H2 755 1.122 5.175 9.452 -0.0970 0.7219 -1.5566 15378TIP3 OH2 756 1.590 4.110 12.389 0.2255 -0.1065 0.3649 15378TIP3 H1 757 1.682 4.086 12.400 0.1200 0.0781 1.8363 15378TIP3 H2 758 1.562 4.139 12.476 -0.9349 0.8726 -0.3030 15379TIP3 OH2 759 8.452 2.817 8.447 0.2596 -0.0329 -0.3587 15379TIP3 H1 760 8.546 2.814 8.465 0.4021 -1.9887 -1.1961 15379TIP3 H2 761 8.433 2.911 8.437 1.8008 0.5065 1.2479 15380TIP3 OH2 762 4.138 8.299 13.804 -0.5018 -0.1707 0.1462 15380TIP3 H1 763 4.212 8.247 13.771 -0.1557 -0.2844 1.0661 15380TIP3 H2 764 4.134 8.279 13.897 0.3619 2.2890 0.7969 15381TIP3 OH2 765 10.100 9.169 7.955 0.4757 0.0440 0.1714 15381TIP3 H1 766 10.094 9.172 8.051 1.2246 -0.4331 0.2424 15381TIP3 H2 767 10.033 9.106 7.929 -0.3209 0.8155 0.3077 15382TIP3 OH2 768 0.890 10.938 12.423 0.3299 0.1996 -0.2993 15382TIP3 H1 769 0.914 10.911 12.512 1.3299 -0.2604 -0.6868 15382TIP3 H2 770 0.955 10.895 12.367 -0.6156 0.0343 -1.3048 15383TIP3 OH2 771 1.856 0.857 3.065 0.0041 -0.2865 -0.6906 15383TIP3 H1 772 1.915 0.811 3.126 1.1974 2.2859 0.2331 15383TIP3 H2 773 1.816 0.787 3.014 3.0237 -2.2902 -0.5916 15384TIP3 OH2 774 10.483 8.158 10.479 0.2768 -0.2247 -0.1110 15384TIP3 H1 775 10.520 8.175 10.392 -0.8027 -1.2704 -0.7999 15384TIP3 H2 776 10.520 8.074 10.505 0.6694 0.1294 0.4972 15385TIP3 OH2 777 2.076 7.854 8.802 0.1702 0.1439 -0.0246 15385TIP3 H1 778 2.118 7.788 8.747 -0.1097 -1.5683 1.7052 15385TIP3 H2 779 1.985 7.854 8.772 0.2236 -0.0887 -0.1942 15386TIP3 OH2 780 3.927 7.365 8.597 0.2766 -0.2498 -0.2277 15386TIP3 H1 781 3.990 7.434 8.616 0.8617 -1.2927 1.8731 15386TIP3 H2 782 3.971 7.310 8.532 1.4511 -0.8152 1.0155 15387TIP3 OH2 783 4.987 7.414 11.739 -0.0457 0.3624 -0.0067 15387TIP3 H1 784 5.042 7.348 11.698 -0.0239 1.3262 -1.6406 15387TIP3 H2 785 5.047 7.466 11.792 -0.1331 -1.1255 1.6211 15388TIP3 OH2 786 8.497 7.271 9.337 -0.3098 -0.1277 0.3198 15388TIP3 H1 787 8.469 7.206 9.402 -1.5747 0.0501 -0.0104 15388TIP3 H2 788 8.418 7.324 9.321 0.0198 -0.0546 -1.2198 15389TIP3 OH2 789 3.205 2.981 14.082 -0.4735 -0.4826 -0.2499 15389TIP3 H1 790 3.233 2.897 14.119 -2.3068 -0.8309 0.4424 15389TIP3 H2 791 3.147 2.957 14.010 2.1487 0.2008 -2.7847 15390TIP3 OH2 792 5.266 10.325 8.769 0.4538 0.8069 0.2152 15390TIP3 H1 793 5.283 10.417 8.788 2.0298 0.8612 -1.2418 15390TIP3 H2 794 5.308 10.309 8.685 -1.5735 -0.7473 -0.5999 15391TIP3 OH2 795 10.486 8.189 14.160 -0.3226 0.1595 -0.4436 15391TIP3 H1 796 10.526 8.276 14.156 1.4556 -0.6050 -0.6272 15391TIP3 H2 797 10.561 8.129 14.160 -1.4371 -1.3404 1.2964 15392TIP3 OH2 798 1.197 9.560 13.333 0.0528 -0.3861 0.1750 15392TIP3 H1 799 1.231 9.485 13.380 -0.9223 -1.7950 -1.2693 15392TIP3 H2 800 1.119 9.586 13.382 -0.7250 -1.5794 -0.4013 15393TIP3 OH2 801 6.276 2.568 10.096 -0.0347 0.0173 -0.0499 15393TIP3 H1 802 6.317 2.504 10.038 0.3974 -0.4501 0.7432 15393TIP3 H2 803 6.241 2.635 10.038 1.1061 -0.0117 -0.8012 15394TIP3 OH2 804 10.526 8.945 12.051 -0.7485 -0.1560 -0.0820 15394TIP3 H1 805 10.566 8.965 11.967 -0.6680 -0.3491 -0.0903 15394TIP3 H2 806 10.491 8.857 12.041 0.1287 -0.5794 0.4007 15395TIP3 OH2 807 4.171 3.914 10.386 0.2542 0.2756 -0.2061 15395TIP3 H1 808 4.239 3.976 10.411 -0.2309 0.2851 1.1590 15395TIP3 H2 809 4.210 3.828 10.401 0.1590 0.2774 0.0592 15396TIP3 OH2 810 8.625 7.108 13.137 -0.0942 -0.1787 -0.2240 15396TIP3 H1 811 8.548 7.134 13.087 0.3245 -0.6017 -1.1030 15396TIP3 H2 812 8.696 7.105 13.072 0.1084 -2.4222 0.0423 15397TIP3 OH2 813 5.795 5.183 10.333 -0.1372 0.0153 0.5676 15397TIP3 H1 814 5.772 5.096 10.366 1.5289 -0.4442 0.5815 15397TIP3 H2 815 5.762 5.243 10.399 -1.5733 -0.5533 0.4189 15398TIP3 OH2 816 2.388 10.837 12.280 -0.5095 -0.0056 -0.1085 15398TIP3 H1 817 2.408 10.794 12.197 0.1239 -3.3099 1.6062 15398TIP3 H2 818 2.332 10.775 12.326 -1.7696 2.2262 1.5526 15399TIP3 OH2 819 1.692 8.812 8.284 -1.0300 0.4076 0.0465 15399TIP3 H1 820 1.677 8.748 8.214 0.4332 1.8968 -1.7366 15399TIP3 H2 821 1.771 8.860 8.256 -0.3933 1.0916 2.7294 15400TIP3 OH2 822 6.818 6.499 13.337 -0.3212 -0.4866 0.4355 15400TIP3 H1 823 6.885 6.508 13.270 -0.0646 0.3471 0.7877 15400TIP3 H2 824 6.843 6.562 13.405 0.4244 -2.5650 2.1842 15401TIP3 OH2 825 8.168 9.269 12.322 -0.0333 0.0163 0.1974 15401TIP3 H1 826 8.212 9.339 12.274 1.7406 0.3404 2.1682 15401TIP3 H2 827 8.102 9.313 12.375 2.1585 0.5136 2.6700 15402TIP3 OH2 828 4.369 10.345 14.326 0.2675 0.1368 0.1356 15402TIP3 H1 829 4.369 10.436 14.297 -1.5519 0.1174 -0.0736 15402TIP3 H2 830 4.378 10.293 14.246 -2.1060 0.1306 -0.2190 15403TIP3 OH2 831 10.798 10.151 9.258 0.4155 0.0940 -0.1980 15403TIP3 H1 832 10.885 10.147 9.297 0.6107 0.3507 -0.6047 15403TIP3 H2 833 10.740 10.172 9.330 0.8519 1.1697 -0.1535 15404TIP3 OH2 834 0.284 8.730 10.274 -0.5087 0.5420 0.0789 15404TIP3 H1 835 0.365 8.780 10.268 0.3744 -0.8530 -0.2362 15404TIP3 H2 836 0.254 8.720 10.184 -0.6856 0.5209 0.1382 15405TIP3 OH2 837 3.970 4.226 9.424 0.1229 -0.3566 -0.4851 15405TIP3 H1 838 3.918 4.146 9.425 -0.7547 0.2046 0.6368 15405TIP3 H2 839 4.010 4.230 9.511 1.2715 -0.2689 -0.9973 15406TIP3 OH2 840 10.873 10.504 12.947 0.6416 -0.8491 0.1835 15406TIP3 H1 841 10.927 10.510 12.868 -0.5700 -1.0750 -0.6880 15406TIP3 H2 842 10.784 10.493 12.915 -0.4682 2.7192 1.4681 15407TIP3 OH2 843 6.084 0.606 11.806 0.3592 0.2514 0.4774 15407TIP3 H1 844 6.115 0.621 11.896 0.2363 0.9267 0.4128 15407TIP3 H2 845 6.061 0.693 11.774 -1.8201 -0.2255 0.6010 15408TIP3 OH2 846 10.056 2.539 10.556 -0.4725 0.5770 -0.2211 15408TIP3 H1 847 10.027 2.621 10.596 1.4606 1.3563 -0.3101 15408TIP3 H2 848 10.131 2.564 10.502 0.1695 -1.2469 -0.2472 15409TIP3 OH2 849 11.373 4.131 12.442 -0.1078 0.4291 -0.1624 15409TIP3 H1 850 11.399 4.211 12.396 0.2364 0.7368 0.5659 15409TIP3 H2 851 11.420 4.134 12.525 -0.9623 0.0347 0.3518 15410TIP3 OH2 852 9.966 6.359 11.771 0.3506 -0.2156 -0.4912 15410TIP3 H1 853 9.907 6.319 11.835 -0.0643 0.1188 -0.6585 15410TIP3 H2 854 9.948 6.452 11.777 -0.9211 -0.2827 -2.2428 15411TIP3 OH2 855 2.324 5.901 14.293 -1.0523 0.4055 0.1253 15411TIP3 H1 856 2.238 5.871 14.320 -0.6640 0.7273 1.8626 15411TIP3 H2 857 2.376 5.901 14.374 -0.4960 3.8078 -0.0615 15412TIP3 OH2 858 5.253 7.894 11.075 0.2880 -0.4217 -0.0165 15412TIP3 H1 859 5.262 7.814 11.023 -3.2690 -0.2316 -1.1802 15412TIP3 H2 860 5.188 7.872 11.142 -0.3047 1.2755 0.0144 15413TIP3 OH2 861 2.136 3.747 13.278 0.2648 -0.2588 0.4059 15413TIP3 H1 862 2.156 3.841 13.282 0.6324 -0.3419 0.5449 15413TIP3 H2 863 2.147 3.724 13.186 -1.6563 0.2294 0.0195 15414TIP3 OH2 864 3.329 2.371 12.272 0.2145 0.0601 0.3640 15414TIP3 H1 865 3.318 2.370 12.367 0.7223 2.2726 0.5019 15414TIP3 H2 866 3.417 2.407 12.258 0.0225 0.0905 -0.9522 15415TIP3 OH2 867 4.937 6.638 14.294 1.0428 0.1192 0.0084 15415TIP3 H1 868 5.029 6.647 14.319 0.5791 1.7686 1.3577 15415TIP3 H2 869 4.903 6.727 14.298 -0.4969 -0.3960 -0.9878 15416TIP3 OH2 870 8.171 5.976 7.563 -0.3415 0.3317 0.0307 15416TIP3 H1 871 8.189 5.952 7.472 2.0432 -0.7384 0.7074 15416TIP3 H2 872 8.249 6.023 7.591 -0.5551 -0.3054 1.8160 15417TIP3 OH2 873 3.396 7.955 13.183 -0.1845 -0.1758 -0.1156 15417TIP3 H1 874 3.300 7.955 13.188 -0.2801 -2.8660 -0.3520 15417TIP3 H2 875 3.415 7.940 13.090 0.3208 -2.4888 0.2838 15418TIP3 OH2 876 8.889 9.841 11.879 0.2147 0.2688 -0.3053 15418TIP3 H1 877 8.899 9.748 11.858 -1.5860 -0.0100 -0.0504 15418TIP3 H2 878 8.867 9.842 11.972 4.3098 1.2609 0.8463 15419TIP3 OH2 879 8.789 5.177 9.608 -0.5401 -0.3806 0.6123 15419TIP3 H1 880 8.715 5.236 9.624 -1.3257 -0.6610 -1.5699 15419TIP3 H2 881 8.749 5.090 9.600 0.0418 -0.5917 -0.1917 15420TIP3 OH2 882 1.067 7.695 13.914 0.2683 -0.5806 0.0254 15420TIP3 H1 883 1.065 7.601 13.932 0.8274 -0.8629 -1.3014 15420TIP3 H2 884 1.159 7.715 13.897 0.1348 0.1783 0.1454 15421TIP3 OH2 885 5.191 2.437 8.760 0.1519 0.4294 0.9090 15421TIP3 H1 886 5.181 2.513 8.818 0.6253 0.8881 0.3981 15421TIP3 H2 887 5.190 2.474 8.671 1.8654 0.0296 0.6807 15422TIP3 OH2 888 0.098 10.020 8.549 -0.0531 -0.0402 -0.7127 15422TIP3 H1 889 0.008 10.048 8.535 -0.1094 0.5034 0.6167 15422TIP3 H2 890 0.092 9.926 8.567 -0.3514 0.0005 -0.5976 15423TIP3 OH2 891 1.287 10.749 8.586 -0.0832 -0.2219 -0.3664 15423TIP3 H1 892 1.285 10.794 8.502 -2.0688 0.8796 0.2075 15423TIP3 H2 893 1.213 10.688 8.582 -0.4991 0.1871 0.7466 15424TIP3 OH2 894 6.270 0.590 10.953 -0.3119 -0.5501 0.2729 15424TIP3 H1 895 6.184 0.549 10.941 -0.2671 -1.1977 1.8437 15424TIP3 H2 896 6.254 0.658 11.019 0.1890 0.0137 -0.1852 15425TIP3 OH2 897 7.677 2.996 12.300 -0.4964 0.3271 -0.2727 15425TIP3 H1 898 7.648 2.923 12.246 0.3537 -1.1698 1.2012 15425TIP3 H2 899 7.753 3.032 12.254 -1.2157 0.6026 -1.2518 15426TIP3 OH2 900 0.625 4.301 14.349 0.3233 -0.1917 -0.0590 15426TIP3 H1 901 0.647 4.208 14.340 0.1199 -0.1258 -1.4105 15426TIP3 H2 902 0.618 4.314 14.444 3.0460 -0.9225 0.3470 15427TIP3 OH2 903 8.686 4.348 14.228 0.0713 -0.6331 0.6896 15427TIP3 H1 904 8.704 4.397 14.308 -0.0456 0.2909 0.1702 15427TIP3 H2 905 8.703 4.411 14.157 -3.0101 -0.3160 0.0824 15428TIP3 OH2 906 1.586 5.213 7.428 0.4944 0.0554 -0.7197 15428TIP3 H1 907 1.516 5.150 7.417 -0.2717 0.6523 0.5467 15428TIP3 H2 908 1.542 5.296 7.445 1.4927 0.3775 0.4476 15429TIP3 OH2 909 3.283 2.341 11.769 -0.4858 0.0909 -0.2117 15429TIP3 H1 910 3.290 2.280 11.695 -2.7635 -1.1625 0.5179 15429TIP3 H2 911 3.359 2.398 11.759 -1.3589 0.9110 -4.3689 15430TIP3 OH2 912 2.879 3.895 10.458 0.3434 0.3987 -0.1112 15430TIP3 H1 913 2.882 3.847 10.541 1.9920 0.9977 0.2098 15430TIP3 H2 914 2.964 3.879 10.418 0.2452 1.5993 -0.8498 15431TIP3 OH2 915 4.364 3.793 12.642 0.0510 -0.2313 0.0389 15431TIP3 H1 916 4.383 3.836 12.725 1.0830 -1.1626 0.3061 15431TIP3 H2 917 4.288 3.739 12.660 -0.9451 1.0464 -0.1670 15432TIP3 OH2 918 4.685 9.929 8.601 0.0365 0.5255 -0.5498 15432TIP3 H1 919 4.697 9.853 8.658 0.8130 0.5284 -0.6980 15432TIP3 H2 920 4.606 9.971 8.634 -0.2067 -0.1510 -0.2473 15433TIP3 OH2 921 6.366 0.027 13.090 -0.0132 0.1977 0.0690 15433TIP3 H1 922 6.349 0.078 13.011 1.5261 1.6071 0.5771 15433TIP3 H2 923 6.390 -0.060 13.058 -1.0906 0.2468 -0.9141 15434TIP3 OH2 924 4.833 2.673 12.962 -0.3668 0.2795 -0.1693 15434TIP3 H1 925 4.752 2.628 12.941 0.0228 -0.2150 -0.6382 15434TIP3 H2 926 4.806 2.748 13.016 -1.2136 0.6175 -1.0458 15435TIP3 OH2 927 8.042 1.719 10.160 0.1136 -0.4816 0.0881 15435TIP3 H1 928 8.100 1.655 10.202 2.2354 0.4389 -1.2214 15435TIP3 H2 929 7.996 1.761 10.232 1.8157 -0.6259 1.3192 15436TIP3 OH2 930 2.633 1.953 14.455 -0.3195 0.4570 0.1632 15436TIP3 H1 931 2.572 1.880 14.448 -0.7860 0.8207 0.4102 15436TIP3 H2 932 2.641 1.969 14.549 2.3258 -1.3892 0.3546 15437TIP3 OH2 933 1.248 9.004 7.568 0.0943 0.0200 0.4109 15437TIP3 H1 934 1.183 8.935 7.558 0.0836 0.1916 -0.7774 15437TIP3 H2 935 1.331 8.962 7.546 0.0767 0.4026 -0.3994 15438TIP3 OH2 936 6.492 1.790 14.248 0.6665 -0.2027 -0.0259 15438TIP3 H1 937 6.560 1.757 14.308 1.6788 -0.1393 -1.1018 15438TIP3 H2 938 6.410 1.765 14.290 1.3503 -0.4898 1.2039 15439TIP3 OH2 939 10.062 0.752 11.780 0.1661 0.0315 0.1773 15439TIP3 H1 940 10.128 0.691 11.747 -0.0527 -0.2791 0.3056 15439TIP3 H2 941 9.990 0.696 11.809 1.0211 0.1410 2.7754 15440TIP3 OH2 942 1.132 10.713 8.220 -0.1523 -0.7278 -0.3928 15440TIP3 H1 943 1.063 10.778 8.208 0.2305 0.2025 1.9113 15440TIP3 H2 944 1.213 10.761 8.207 0.1182 -0.9067 0.5449 15441TIP3 OH2 945 6.657 4.164 8.756 -0.5259 0.0829 0.2738 15441TIP3 H1 946 6.733 4.195 8.707 -0.7298 -0.4192 -0.3736 15441TIP3 H2 947 6.687 4.082 8.796 -0.3599 0.4910 1.0036 15442TIP3 OH2 948 4.575 8.017 8.280 -0.0239 -0.2494 0.1449 15442TIP3 H1 949 4.662 8.012 8.319 0.3271 0.0385 -0.5763 15442TIP3 H2 950 4.544 7.926 8.280 0.5645 -0.4595 -0.2102 15443TIP3 OH2 951 4.938 6.834 13.271 0.2140 -0.1822 -0.5021 15443TIP3 H1 952 4.988 6.780 13.211 0.1262 -0.0503 -0.6948 15443TIP3 H2 953 4.910 6.909 13.218 -2.0121 -1.2762 -1.0128 15444TIP3 OH2 954 1.717 10.254 10.672 -0.3598 -0.0462 0.3601 15444TIP3 H1 955 1.789 10.306 10.636 -0.2475 -1.9418 -2.4705 15444TIP3 H2 956 1.735 10.250 10.766 2.6397 0.4046 -0.1011 15445TIP3 OH2 957 3.101 10.899 11.647 -0.0356 -0.4826 -0.0404 15445TIP3 H1 958 3.063 10.986 11.636 0.8297 -0.0476 0.3615 15445TIP3 H2 959 3.138 10.900 11.735 0.9024 -0.9025 -0.4219 15446TIP3 OH2 960 8.103 8.503 10.176 0.1470 -0.2787 0.0483 15446TIP3 H1 961 8.172 8.475 10.116 -0.0371 -0.4166 -0.1032 15446TIP3 H2 962 8.141 8.492 10.263 0.6704 0.5957 -0.0585 15447TIP3 OH2 963 3.538 10.878 11.979 -0.1869 -0.2629 0.8074 15447TIP3 H1 964 3.526 10.902 11.887 0.4806 -0.2654 0.7129 15447TIP3 H2 965 3.506 10.789 11.985 -0.2683 -0.2488 0.5805 15448TIP3 OH2 966 5.056 10.027 7.244 -0.5426 0.3165 -0.0499 15448TIP3 H1 967 5.132 10.040 7.186 -0.6297 1.0142 -0.0165 15448TIP3 H2 968 4.984 10.005 7.185 0.0516 -2.2192 0.0360 15449TIP3 OH2 969 5.682 4.271 12.095 -0.1192 0.3224 -0.3091 15449TIP3 H1 970 5.657 4.297 12.006 -0.2285 -0.9881 -0.6838 15449TIP3 H2 971 5.709 4.352 12.137 -0.2426 0.9949 -1.4815 15450TIP3 OH2 972 9.039 4.921 14.582 -0.1418 0.0140 -0.2651 15450TIP3 H1 973 9.049 4.874 14.665 1.2287 -0.5470 -0.7201 15450TIP3 H2 974 9.095 4.999 14.592 -1.1422 0.7348 -0.1214 15451TIP3 OH2 975 2.372 2.239 8.533 -0.1542 -0.8728 0.4342 15451TIP3 H1 976 2.289 2.191 8.526 0.2242 -1.5142 0.2186 15451TIP3 H2 977 2.429 2.180 8.581 -0.4911 0.5010 2.6202 15452TIP3 OH2 978 6.207 7.112 14.118 -1.0564 -0.2877 0.6730 15452TIP3 H1 979 6.189 7.059 14.196 0.3059 -2.3328 -0.3087 15452TIP3 H2 980 6.121 7.142 14.088 -1.8611 -1.7787 1.4181 15453TIP3 OH2 981 0.506 0.231 8.235 0.3025 -0.3050 0.3096 15453TIP3 H1 982 0.464 0.296 8.178 -1.4292 -0.4476 1.3466 15453TIP3 H2 983 0.529 0.159 8.177 0.0343 0.2229 -0.4732 15454TIP3 OH2 984 3.062 2.488 11.706 0.0109 0.2391 -0.4365 15454TIP3 H1 985 3.138 2.432 11.723 0.3307 -0.4718 -3.5214 15454TIP3 H2 986 3.099 2.567 11.667 -0.6866 1.0040 0.4235 15455TIP3 OH2 987 1.191 6.060 9.350 -0.4176 0.1992 0.2154 15455TIP3 H1 988 1.170 6.150 9.373 -0.8110 -0.3216 2.0254 15455TIP3 H2 989 1.191 6.059 9.254 0.6173 2.3365 0.1352 15456TIP3 OH2 990 0.097 10.035 11.710 0.4004 0.2558 -0.2892 15456TIP3 H1 991 0.125 10.071 11.626 -0.2379 -0.6977 -0.9246 15456TIP3 H2 992 0.179 10.010 11.753 0.7005 0.2870 -0.8327 15457TIP3 OH2 993 6.916 11.232 9.331 -0.1606 -0.1132 0.1393 15457TIP3 H1 994 7.006 11.217 9.300 -0.2168 -1.5950 0.6316 15457TIP3 H2 995 6.879 11.144 9.341 -0.8960 0.3931 2.1888 15458TIP3 OH2 996 1.133 9.658 7.491 0.5557 0.1486 0.0473 15458TIP3 H1 997 1.199 9.726 7.506 0.7395 -0.1911 0.8152 15458TIP3 H2 998 1.060 9.682 7.549 1.0714 -0.9001 1.1670 15459TIP3 OH2 999 3.399 1.861 9.904 -0.0262 0.0919 -0.6245 15459TIP3 H1 1000 3.352 1.907 9.974 1.9546 -1.1201 1.6415 15459TIP3 H2 1001 3.458 1.926 9.867 0.3033 0.2608 0.1904 15460TIP3 OH2 1002 3.467 10.077 8.438 -0.3897 1.0906 0.3297 15460TIP3 H1 1003 3.450 10.025 8.359 -0.8255 1.9622 -0.1593 15460TIP3 H2 1004 3.536 10.029 8.483 1.3889 1.6583 -1.6173 15461TIP3 OH2 1005 4.634 9.457 10.680 -0.5409 -0.5896 -0.2151 15461TIP3 H1 1006 4.695 9.389 10.710 0.0288 -0.7075 -1.5229 15461TIP3 H2 1007 4.555 9.409 10.655 0.1782 -0.9485 -1.9900 15462TIP3 OH2 1008 1.861 10.597 9.910 -0.1197 -0.1945 -0.4527 15462TIP3 H1 1009 1.838 10.527 9.972 -0.7511 0.3859 -0.0224 15462TIP3 H2 1010 1.916 10.656 9.960 -0.2620 0.0421 -0.5729 15463TIP3 OH2 1011 0.111 5.424 9.916 -0.0036 0.1959 -0.4314 15463TIP3 H1 1012 0.104 5.487 9.845 1.8302 1.2970 0.2900 15463TIP3 H2 1013 0.122 5.339 9.872 1.4268 0.8884 -1.5165 15464TIP3 OH2 1014 10.933 10.454 13.742 0.0303 -0.1492 0.3044 15464TIP3 H1 1015 10.953 10.507 13.819 -1.8352 -0.3628 1.0007 15464TIP3 H2 1016 11.009 10.398 13.731 1.5867 1.8673 0.2150 15465TIP3 OH2 1017 11.171 8.233 12.780 -0.0719 -0.3453 0.0062 15465TIP3 H1 1018 11.136 8.153 12.741 -2.0566 -1.4019 3.4627 15465TIP3 H2 1019 11.217 8.203 12.859 2.5699 1.7030 -0.6191 15466TIP3 OH2 1020 6.796 1.300 13.583 -0.4516 -0.0892 -0.7631 15466TIP3 H1 1021 6.866 1.235 13.591 -0.6413 -0.5308 -2.4140 15466TIP3 H2 1022 6.843 1.384 13.576 -0.1647 -0.1828 -0.0968 15467TIP3 OH2 1023 2.409 3.661 7.887 -0.4126 0.9468 0.1900 15467TIP3 H1 1024 2.334 3.607 7.910 -0.1734 0.7860 0.6142 15467TIP3 H2 1025 2.377 3.721 7.820 -0.7311 0.4173 -0.1307 15468TIP3 OH2 1026 10.759 5.362 11.600 -0.0621 -0.2418 0.4887 15468TIP3 H1 1027 10.700 5.325 11.665 0.0374 0.0950 0.7742 15468TIP3 H2 1028 10.792 5.286 11.551 -1.1980 -0.3867 -0.0906 15469TIP3 OH2 1029 1.270 6.349 14.364 -1.3665 -0.0684 0.5188 15469TIP3 H1 1030 1.307 6.262 14.383 1.3400 0.9824 0.4452 15469TIP3 H2 1031 1.240 6.381 14.450 -0.0599 -0.0980 1.0084 15470TIP3 OH2 1032 3.521 5.081 13.177 -0.1011 -0.2940 0.2249 15470TIP3 H1 1033 3.523 5.157 13.119 -0.3856 1.4115 2.3186 15470TIP3 H2 1034 3.573 5.015 13.132 -1.9051 0.1783 -2.8585 15471TIP3 OH2 1035 10.724 5.961 8.453 -0.2040 -0.4289 0.1532 15471TIP3 H1 1036 10.772 6.009 8.385 -0.4227 -0.2983 0.0905 15471TIP3 H2 1037 10.781 5.967 8.530 -0.4341 0.3335 0.2770 15472TIP3 OH2 1038 3.778 5.436 13.346 0.3092 -0.0593 0.3026 15472TIP3 H1 1039 3.802 5.343 13.337 -0.9802 -0.4657 0.8050 15472TIP3 H2 1040 3.792 5.473 13.259 1.7242 -0.5000 0.3308 15473TIP3 OH2 1041 6.033 0.121 14.964 0.5863 0.7085 0.8224 15473TIP3 H1 1042 6.089 0.194 14.939 0.4373 0.4686 -0.2224 15473TIP3 H2 1043 5.953 0.162 14.995 0.3128 0.9923 -0.2293 15474TIP3 OH2 1044 10.481 11.399 8.652 -0.2556 0.5896 -0.1367 15474TIP3 H1 1045 10.436 11.474 8.613 -0.0132 0.0346 -1.5288 15474TIP3 H2 1046 10.473 11.329 8.587 -0.2304 -0.5156 1.0118 15475TIP3 OH2 1047 7.235 10.554 10.957 -0.0409 0.3968 0.0487 15475TIP3 H1 1048 7.157 10.539 11.012 0.7733 1.5027 1.5946 15475TIP3 H2 1049 7.238 10.649 10.947 -0.4450 0.2124 -2.4357 15476TIP3 OH2 1050 5.526 0.956 10.809 -0.1293 -0.2229 -0.5217 15476TIP3 H1 1051 5.459 0.890 10.788 -0.7498 0.3088 -0.2376 15476TIP3 H2 1052 5.581 0.959 10.730 -0.9180 -0.0914 -1.0823 15477TIP3 OH2 1053 2.533 11.507 12.605 0.7763 0.4580 -0.1695 15477TIP3 H1 1054 2.573 11.495 12.691 -0.6405 0.7415 0.5722 15477TIP3 H2 1055 2.588 11.572 12.561 2.3751 -0.7973 -0.0895 15478TIP3 OH2 1056 1.257 5.896 9.960 0.3921 0.2076 -0.1197 15478TIP3 H1 1057 1.217 5.960 9.900 1.0141 -0.0901 -0.8677 15478TIP3 H2 1058 1.351 5.907 9.947 0.5510 0.5903 1.3005 15479TIP3 OH2 1059 9.014 6.845 11.750 0.1665 0.7610 -0.2787 15479TIP3 H1 1060 9.066 6.890 11.683 2.3353 -0.7447 0.2877 15479TIP3 H2 1061 8.967 6.777 11.703 1.0326 0.2481 -0.4268 15480TIP3 OH2 1062 2.758 9.972 10.008 0.1695 0.1713 -0.0761 15480TIP3 H1 1063 2.672 10.002 9.979 0.1403 -0.1380 -0.3267 15480TIP3 H2 1064 2.800 10.050 10.043 0.0281 0.4648 -0.5369 15481TIP3 OH2 1065 9.051 11.242 12.493 -0.3987 0.1692 -0.0915 15481TIP3 H1 1066 9.129 11.276 12.536 -0.3609 -1.0295 0.8543 15481TIP3 H2 1067 9.085 11.198 12.415 0.0978 -1.5864 1.0418 15482TIP3 OH2 1068 2.880 5.163 8.523 -0.4057 0.2303 -0.3323 15482TIP3 H1 1069 2.817 5.227 8.554 -1.6531 0.1090 -2.4216 15482TIP3 H2 1070 2.939 5.213 8.467 0.0207 -0.0490 -0.1388 15483TIP3 OH2 1071 2.125 5.803 10.971 -0.0900 -0.3113 -0.3217 15483TIP3 H1 1072 2.079 5.719 10.968 0.6245 -0.7765 0.9740 15483TIP3 H2 1073 2.171 5.808 10.887 -0.4652 -1.0365 -0.5781 15484TIP3 OH2 1074 3.305 7.402 8.334 0.0616 0.3349 -0.2150 15484TIP3 H1 1075 3.256 7.460 8.275 0.0427 -0.3160 -0.8577 15484TIP3 H2 1076 3.237 7.347 8.374 0.1673 0.1315 -0.3155 15485TIP3 OH2 1077 5.838 2.904 9.373 0.7602 -0.1506 -0.5811 15485TIP3 H1 1078 5.890 2.832 9.409 0.7846 -1.0387 -2.3053 15485TIP3 H2 1079 5.900 2.976 9.363 1.0247 -0.2936 -0.0222 15486TIP3 OH2 1080 2.599 8.148 14.092 -0.0075 -0.6248 -0.2623 15486TIP3 H1 1081 2.579 8.170 14.183 0.6093 1.5280 -0.5966 15486TIP3 H2 1082 2.648 8.223 14.059 -0.6120 -1.1438 -2.5265 15487TIP3 OH2 1083 7.055 8.534 14.955 -0.5189 0.7577 -0.5697 15487TIP3 H1 1084 7.058 8.602 14.888 -0.1833 0.3688 -0.9587 15487TIP3 H2 1085 7.037 8.453 14.906 0.4751 0.3527 -0.2947 15488TIP3 OH2 1086 3.024 4.440 12.427 -0.1979 0.1293 0.1349 15488TIP3 H1 1087 3.112 4.407 12.413 -0.5531 -0.0779 -1.9849 15488TIP3 H2 1088 2.990 4.390 12.501 1.1312 -0.4297 0.3819 15489TIP3 OH2 1089 0.511 3.919 10.633 0.6231 -0.0652 -0.1112 15489TIP3 H1 1090 0.604 3.915 10.609 0.4111 0.1426 -1.0233 15489TIP3 H2 1091 0.492 4.012 10.636 0.4502 -0.1084 0.0963 15490TIP3 OH2 1092 9.983 3.236 9.518 0.7197 -0.5315 -0.3978 15490TIP3 H1 1093 9.957 3.161 9.464 -0.5913 -0.9757 0.7901 15490TIP3 H2 1094 9.905 3.292 9.520 0.9549 -0.2208 0.5225 15491TIP3 OH2 1095 7.173 7.994 12.479 -0.3099 -0.1997 0.4867 15491TIP3 H1 1096 7.132 7.958 12.400 -1.9445 0.0946 1.1593 15491TIP3 H2 1097 7.212 8.077 12.450 0.4192 -0.7976 -0.3121 15492TIP3 OH2 1098 0.911 5.223 12.056 0.7798 -0.2896 0.1376 15492TIP3 H1 1099 0.883 5.145 12.103 0.6799 0.0351 0.6294 15492TIP3 H2 1100 1.006 5.213 12.046 0.8679 -0.1657 0.7938 15493TIP3 OH2 1101 3.516 3.846 10.091 0.0439 -0.6437 0.5710 15493TIP3 H1 1102 3.467 3.896 10.025 -0.0107 1.4622 2.0853 15493TIP3 H2 1103 3.473 3.761 10.095 -2.8961 0.7494 1.0914 15494TIP3 OH2 1104 4.938 2.246 14.865 0.7012 -0.1656 0.1121 15494TIP3 H1 1105 4.914 2.203 14.783 -2.3229 0.1773 0.6911 15494TIP3 H2 1106 4.952 2.175 14.927 -1.2594 -0.4530 0.2967 15495TIP3 OH2 1107 3.566 8.848 12.905 -0.7325 0.0543 0.3907 15495TIP3 H1 1108 3.650 8.871 12.866 -0.6027 0.5349 0.9391 15495TIP3 H2 1109 3.533 8.776 12.851 -0.1112 0.0626 -0.0075 15496TIP3 OH2 1110 2.069 2.259 8.498 -0.1263 -0.2539 0.4096 15496TIP3 H1 1111 2.030 2.241 8.412 1.7260 2.3969 -1.1214 15496TIP3 H2 1112 1.995 2.290 8.551 -0.9457 0.1836 -0.9193 15497TIP3 OH2 1113 10.764 11.136 8.674 0.0567 1.2169 0.1225 15497TIP3 H1 1114 10.701 11.162 8.741 -0.1481 1.3460 -0.1198 15497TIP3 H2 1115 10.729 11.172 8.593 0.5930 1.5427 0.0290 15498TIP3 OH2 1116 2.325 4.704 11.087 -0.0472 -0.2298 0.1549 15498TIP3 H1 1117 2.312 4.761 11.163 2.2581 -0.4426 0.7783 15498TIP3 H2 1118 2.273 4.744 11.018 1.8798 3.0162 0.3990 15499TIP3 OH2 1119 1.850 7.266 11.293 -0.1449 -0.4259 0.4020 15499TIP3 H1 1120 1.817 7.310 11.214 -0.0671 0.5400 0.8880 15499TIP3 H2 1121 1.855 7.174 11.269 -1.6595 -0.3750 -0.2058 15500TIP3 OH2 1122 1.899 6.304 8.931 0.2376 0.2224 -0.1601 15500TIP3 H1 1123 1.857 6.263 9.006 1.9157 1.8760 1.8011 15500TIP3 H2 1124 1.965 6.240 8.903 0.8604 0.3236 1.0016 15501TIP3 OH2 1125 9.819 7.204 10.649 0.3591 0.3990 -0.8725 15501TIP3 H1 1126 9.732 7.234 10.675 0.5342 0.7659 -0.7022 15501TIP3 H2 1127 9.878 7.275 10.675 0.8590 -0.3423 0.1215 15502TIP3 OH2 1128 1.978 0.623 10.404 0.2875 -0.2055 0.1467 15502TIP3 H1 1129 2.047 0.685 10.380 0.1631 -0.5866 -1.2384 15502TIP3 H2 1130 1.988 0.612 10.499 0.4375 1.7742 0.4007 15503TIP3 OH2 1131 3.788 0.295 13.608 0.1329 0.3915 -0.0178 15503TIP3 H1 1132 3.874 0.282 13.569 0.2290 0.6921 0.0907 15503TIP3 H2 1133 3.781 0.226 13.674 -0.3254 -0.5694 -1.0482 15504TIP3 OH2 1134 0.342 3.634 8.899 0.3416 0.0292 -0.3222 15504TIP3 H1 1135 0.433 3.622 8.872 0.1202 0.8129 -1.4597 15504TIP3 H2 1136 0.347 3.664 8.990 1.1342 -1.7124 0.2484 15505TIP3 OH2 1137 7.424 6.405 9.204 0.2191 0.2403 -0.0765 15505TIP3 H1 1138 7.505 6.355 9.195 1.7582 2.4450 0.5872 15505TIP3 H2 1139 7.427 6.468 9.131 -0.3353 1.0902 0.6154 15506TIP3 OH2 1140 3.888 10.457 11.356 0.3056 -0.4261 -0.1963 15506TIP3 H1 1141 3.944 10.466 11.279 0.7942 -0.2667 0.1703 15506TIP3 H2 1142 3.836 10.538 11.357 0.3795 -0.3768 -0.2990 15507TIP3 OH2 1143 4.267 2.078 13.115 -0.2430 0.4443 -0.0805 15507TIP3 H1 1144 4.327 2.144 13.080 0.5860 0.9461 2.0987 15507TIP3 H2 1145 4.190 2.128 13.143 -0.2314 0.2977 0.2242 15508TIP3 OH2 1146 5.696 9.425 13.811 0.1322 -0.1329 0.0911 15508TIP3 H1 1147 5.712 9.514 13.779 1.0413 0.0753 1.0851 15508TIP3 H2 1148 5.733 9.369 13.742 -1.9694 0.1572 -1.3915 15509TIP3 OH2 1149 2.191 5.279 13.198 -0.7130 0.3272 -0.1974 15509TIP3 H1 1150 2.136 5.336 13.144 -0.9373 1.0954 0.7988 15509TIP3 H2 1151 2.129 5.236 13.257 -0.2667 1.2418 0.9693 15510TIP3 OH2 1152 4.421 5.328 8.789 0.2813 -0.0959 0.4270 15510TIP3 H1 1153 4.391 5.419 8.793 -0.6140 -0.4311 1.9732 15510TIP3 H2 1154 4.511 5.331 8.822 1.1216 0.5135 -1.6983 15511TIP3 OH2 1155 11.448 10.910 8.529 -0.9590 -0.1133 0.7086 15511TIP3 H1 1156 11.543 10.895 8.533 -0.5802 1.8801 -0.0139 15511TIP3 H2 1157 11.431 10.978 8.593 -2.0131 -0.8091 1.2023 15512TIP3 OH2 1158 3.488 8.319 11.633 -0.1967 0.8230 0.2050 15512TIP3 H1 1159 3.579 8.314 11.606 0.0332 -0.5980 1.1490 15512TIP3 H2 1160 3.489 8.374 11.711 0.1491 -0.6595 1.2844 15513TIP3 OH2 1161 6.574 10.682 11.779 -0.5831 -0.1016 -0.1988 15513TIP3 H1 1162 6.597 10.743 11.709 1.8543 -0.3381 0.3183 15513TIP3 H2 1163 6.561 10.738 11.856 1.4650 -0.1479 0.2300 15514TIP3 OH2 1164 6.950 11.546 8.327 0.1992 -0.1404 -0.0822 15514TIP3 H1 1165 7.034 11.562 8.283 0.8092 2.7033 1.8703 15514TIP3 H2 1166 6.885 11.588 8.271 0.5171 0.4721 0.0005 15515TIP3 OH2 1167 5.963 1.312 11.658 0.6291 -0.0826 0.4183 15515TIP3 H1 1168 5.878 1.330 11.698 -0.0603 -1.4541 -0.3510 15515TIP3 H2 1169 5.942 1.289 11.567 1.7599 -1.0930 0.3964 15516TIP3 OH2 1170 11.246 8.779 13.208 0.5069 0.0052 0.7906 15516TIP3 H1 1171 11.217 8.723 13.136 -0.1604 0.2086 0.8874 15516TIP3 H2 1172 11.324 8.824 13.175 -0.0168 0.3947 0.0467 15517TIP3 OH2 1173 8.452 2.780 14.879 0.2526 0.2124 0.0060 15517TIP3 H1 1174 8.428 2.705 14.825 -0.8447 -0.4921 1.4141 15517TIP3 H2 1175 8.369 2.817 14.907 0.7662 2.4256 -1.2262 15518TIP3 OH2 1176 4.571 0.116 9.159 -0.1749 -0.0374 0.2429 15518TIP3 H1 1177 4.586 0.047 9.222 2.7657 -0.0673 -0.3787 15518TIP3 H2 1178 4.595 0.078 9.075 -2.7820 0.4059 -0.8073 15519TIP3 OH2 1179 0.544 8.611 11.850 -0.1894 -0.2247 -0.4823 15519TIP3 H1 1180 0.492 8.680 11.809 -0.9114 -0.4387 0.0511 15519TIP3 H2 1181 0.611 8.657 11.899 -1.1442 0.1414 0.5196 15520TIP3 OH2 1182 6.446 0.886 14.576 0.1558 -0.3708 0.3859 15520TIP3 H1 1183 6.383 0.906 14.645 0.5589 -0.8915 0.9207 15520TIP3 H2 1184 6.425 0.948 14.506 -0.1439 0.2998 1.0439 15521TIP3 OH2 1185 5.550 0.240 12.469 -0.8447 -0.7709 -0.0507 15521TIP3 H1 1186 5.534 0.150 12.498 0.0162 -1.0718 -0.4742 15521TIP3 H2 1187 5.549 0.292 12.550 4.1169 -1.9428 1.0842 15522TIP3 OH2 1188 9.612 8.094 12.760 0.5506 0.3319 0.1409 15522TIP3 H1 1189 9.681 8.104 12.695 -0.5847 -0.5323 -1.2389 15522TIP3 H2 1190 9.632 8.011 12.804 -0.2146 -0.5411 -1.0819 15523TIP3 OH2 1191 5.688 6.181 16.260 0.3540 0.5517 -0.3276 15523TIP3 H1 1192 5.633 6.119 16.211 -0.5772 0.3423 0.9249 15523TIP3 H2 1193 5.760 6.127 16.292 1.1937 0.7734 -1.7566 15524TIP3 OH2 1194 5.221 10.947 7.603 0.3687 -0.3195 -0.4582 15524TIP3 H1 1195 5.258 11.035 7.599 -1.4860 0.5575 0.5933 15524TIP3 H2 1196 5.173 10.937 7.520 -0.2106 0.0309 -0.1647 15525TIP3 OH2 1197 2.053 8.683 8.605 -0.1228 0.5103 -0.4840 15525TIP3 H1 1198 1.975 8.662 8.554 -0.1700 -0.0811 -0.1811 15525TIP3 H2 1199 2.114 8.612 8.586 -0.6045 -0.4128 1.2409 15526TIP3 OH2 1200 7.729 10.597 8.249 0.1985 0.1649 0.3246 15526TIP3 H1 1201 7.677 10.676 8.234 1.5229 1.1548 0.8127 15526TIP3 H2 1202 7.724 10.583 8.343 2.0859 1.2042 0.6169 15527TIP3 OH2 1203 5.962 6.749 7.839 -0.0393 0.0289 -0.0967 15527TIP3 H1 1204 5.869 6.744 7.862 -0.2704 -0.9338 -1.1584 15527TIP3 H2 1205 5.974 6.681 7.773 1.4264 0.1499 0.0150 15528TIP3 OH2 1206 7.034 2.060 9.865 0.5711 -0.4899 0.1834 15528TIP3 H1 1207 7.058 2.026 9.952 -1.8100 0.7790 1.4325 15528TIP3 H2 1208 6.979 1.992 9.827 0.9838 -0.7216 0.0029 15529TIP3 OH2 1209 6.920 11.125 12.417 0.4270 -0.3233 -0.3858 15529TIP3 H1 1210 6.935 11.127 12.511 1.9177 2.6358 -0.5819 15529TIP3 H2 1211 6.999 11.084 12.381 -0.3057 -1.7989 -0.3671 15530TIP3 OH2 1212 10.876 6.982 8.541 -0.3829 0.2497 0.3771 15530TIP3 H1 1213 10.800 6.953 8.489 -0.7921 -0.7990 1.5011 15530TIP3 H2 1214 10.861 6.943 8.627 2.7447 -2.2722 -0.0564 15531TIP3 OH2 1215 6.740 3.554 9.416 0.2776 -0.1149 0.2910 15531TIP3 H1 1216 6.679 3.522 9.482 1.0838 0.8879 1.5829 15531TIP3 H2 1217 6.723 3.500 9.339 -1.1431 -0.8874 1.1064 15532TIP3 OH2 1218 1.716 11.327 11.368 0.5616 -0.0701 0.2263 15532TIP3 H1 1219 1.742 11.313 11.459 0.1694 2.0815 0.7130 15532TIP3 H2 1220 1.766 11.403 11.340 0.2802 -0.3859 -1.2049 15533TIP3 OH2 1221 0.061 6.082 10.029 0.4755 -0.1483 -0.0070 15533TIP3 H1 1222 0.128 6.150 10.036 1.1666 -0.8532 0.3114 15533TIP3 H2 1223 -0.020 6.126 10.057 0.4255 1.1999 -2.0781 15534TIP3 OH2 1224 3.282 9.105 12.690 0.0993 0.2114 -0.0866 15534TIP3 H1 1225 3.230 9.122 12.612 0.2900 -0.8718 -0.4663 15534TIP3 H2 1226 3.227 9.136 12.763 -0.7785 -0.2546 -0.5319 15535TIP3 OH2 1227 8.912 8.595 11.075 -0.0145 -0.2594 -0.8725 15535TIP3 H1 1228 8.822 8.584 11.104 0.2705 -1.6134 -0.4038 15535TIP3 H2 1229 8.945 8.505 11.067 1.3858 0.2199 -0.7255 15536TIP3 OH2 1230 4.926 4.200 13.162 0.0750 0.7470 -0.2043 15536TIP3 H1 1231 5.016 4.173 13.180 0.0438 0.5635 -0.3199 15536TIP3 H2 1232 4.914 4.279 13.214 -0.6029 -0.7336 2.0570 15537TIP3 OH2 1233 5.068 5.759 11.558 0.1881 0.1342 -0.1956 15537TIP3 H1 1234 5.102 5.749 11.647 0.1776 -0.2307 -0.2284 15537TIP3 H2 1235 5.083 5.673 11.517 -0.5213 0.0467 -0.2926 15538TIP3 OH2 1236 9.409 8.666 11.748 -0.2012 0.3541 -0.2103 15538TIP3 H1 1237 9.404 8.718 11.828 -1.3362 1.9865 -1.2818 15538TIP3 H2 1238 9.410 8.575 11.779 1.3108 0.9403 1.6973 15539TIP3 OH2 1239 1.468 0.629 10.856 -1.2487 -0.0407 0.6492 15539TIP3 H1 1240 1.555 0.636 10.816 -1.3223 0.4273 0.5629 15539TIP3 H2 1241 1.466 0.698 10.922 -2.3852 1.5544 -0.9340 15540TIP3 OH2 1242 11.446 11.246 10.512 -0.5834 -0.0706 0.3381 15540TIP3 H1 1243 11.499 11.303 10.456 0.6297 -0.5535 0.9660 15540TIP3 H2 1244 11.500 11.168 10.526 -1.1745 -0.2980 1.5219 15541TIP3 OH2 1245 6.889 9.235 13.767 -0.2013 -0.6549 -0.2652 15541TIP3 H1 1246 6.898 9.218 13.860 0.6359 0.9614 -0.0194 15541TIP3 H2 1247 6.836 9.315 13.762 2.2771 1.0543 -1.0035 15542TIP3 OH2 1248 9.537 4.486 9.115 0.1150 -0.5705 0.0822 15542TIP3 H1 1249 9.510 4.422 9.182 -0.0167 -0.9183 -0.2957 15542TIP3 H2 1250 9.456 4.526 9.087 0.2588 0.2448 0.7835 15543TIP3 OH2 1251 3.821 2.148 11.856 -0.4443 0.1225 0.7313 15543TIP3 H1 1252 3.754 2.187 11.911 -0.4237 0.0652 0.7966 15543TIP3 H2 1253 3.773 2.113 11.781 -0.5261 -0.2353 0.9524 15544TIP3 OH2 1254 1.034 11.173 14.911 -0.4240 0.3308 0.1464 15544TIP3 H1 1255 1.047 11.220 14.828 1.1438 0.7761 0.6043 15544TIP3 H2 1256 0.964 11.221 14.955 0.4761 1.6772 0.1712 15545TIP3 OH2 1257 10.996 6.365 11.076 -0.3946 0.3942 0.2719 15545TIP3 H1 1258 10.917 6.420 11.076 -0.6765 -0.0021 0.7280 15545TIP3 H2 1259 10.973 6.291 11.019 -0.3760 0.2517 0.4476 15546TIP3 OH2 1260 10.972 10.656 8.979 -0.0344 0.3823 0.4962 15546TIP3 H1 1261 11.064 10.631 8.982 -0.4659 -1.3406 3.5177 15546TIP3 H2 1262 10.971 10.747 9.008 0.6725 0.3124 0.7597 15547TIP3 OH2 1263 1.716 6.711 8.198 -0.1161 0.0975 0.4417 15547TIP3 H1 1264 1.704 6.678 8.287 1.6669 1.6977 1.3508 15547TIP3 H2 1265 1.808 6.694 8.178 -0.8741 -1.8803 -1.8667 15548TIP3 OH2 1266 7.866 11.293 12.092 0.0301 0.0512 0.1241 15548TIP3 H1 1267 7.837 11.262 12.178 0.5626 -0.9551 -0.0487 15548TIP3 H2 1268 7.790 11.280 12.035 0.0856 -0.4472 0.1656 15549TIP3 OH2 1269 2.100 6.462 13.269 -0.3072 -0.1055 0.0569 15549TIP3 H1 1270 2.126 6.536 13.215 0.6724 -0.3253 0.2139 15549TIP3 H2 1271 2.010 6.443 13.243 -0.6125 1.2126 0.0972 15550TIP3 OH2 1272 6.319 8.284 9.175 -0.7307 0.1012 0.1798 15550TIP3 H1 1273 6.402 8.238 9.191 -0.0676 0.4151 -2.0707 15550TIP3 H2 1274 6.300 8.267 9.083 -2.6238 0.9465 0.3847 15551TIP3 OH2 1275 11.170 7.488 8.606 -0.0424 -0.4627 0.6794 15551TIP3 H1 1276 11.080 7.506 8.579 -0.3577 -1.7739 0.7966 15551TIP3 H2 1277 11.224 7.537 8.544 -0.7876 -1.8473 -1.1765 15552TIP3 OH2 1278 1.092 8.925 10.359 0.4674 0.3789 -0.3737 15552TIP3 H1 1279 1.096 8.830 10.346 -0.9454 0.3348 -0.5974 15552TIP3 H2 1280 1.012 8.952 10.316 1.0709 1.7548 -0.6854 15553TIP3 OH2 1281 10.826 7.940 13.484 -0.1390 -0.0484 0.4160 15553TIP3 H1 1282 10.797 7.873 13.422 0.3965 -0.9067 1.0699 15553TIP3 H2 1283 10.871 8.005 13.430 -1.7184 0.4223 -0.3835 15554TIP3 OH2 1284 5.501 8.346 11.689 0.1039 -0.0643 0.2255 15554TIP3 H1 1285 5.584 8.383 11.659 0.5341 -0.6637 0.6402 15554TIP3 H2 1286 5.460 8.416 11.741 0.0832 0.4248 -0.4446 15555TIP3 OH2 1287 1.934 6.760 13.835 -0.1362 0.4712 -0.2524 15555TIP3 H1 1288 1.838 6.756 13.830 -0.0799 0.2864 -1.6959 15555TIP3 H2 1289 1.957 6.834 13.779 0.4221 3.0150 2.9985 15556TIP3 OH2 1290 2.774 5.101 8.834 0.2402 0.1002 -0.5499 15556TIP3 H1 1291 2.794 5.185 8.793 -0.9333 0.4425 -0.4581 15556TIP3 H2 1292 2.705 5.121 8.897 0.2364 -0.8655 -0.2280 15557TIP3 OH2 1293 1.636 3.311 11.090 -0.2601 0.2403 -0.2059 15557TIP3 H1 1294 1.718 3.347 11.055 -0.1405 1.0920 0.8959 15557TIP3 H2 1295 1.569 3.374 11.062 -1.0991 -1.9013 -3.6328 15558TIP3 OH2 1296 10.964 1.773 7.103 0.4859 -0.1644 -0.0656 15558TIP3 H1 1297 10.969 1.686 7.142 -0.5905 0.2424 1.0359 15558TIP3 H2 1298 10.879 1.808 7.132 0.7508 1.1187 -0.7567 15559TIP3 OH2 1299 1.269 3.163 11.825 -0.5627 0.3034 -1.1975 15559TIP3 H1 1300 1.174 3.165 11.815 -0.7371 -0.3781 0.0779 15559TIP3 H2 1301 1.284 3.193 11.915 0.2369 -2.1481 -0.4447 15560TIP3 OH2 1302 1.657 6.375 9.101 0.2576 -0.5904 0.3918 15560TIP3 H1 1303 1.614 6.290 9.094 -1.5881 0.3509 -0.3869 15560TIP3 H2 1304 1.700 6.386 9.016 -1.7322 0.3360 -0.5662 15561TIP3 OH2 1305 4.436 5.529 9.342 0.2345 -0.0361 0.6006 15561TIP3 H1 1306 4.405 5.470 9.273 -1.1001 -0.3951 1.4784 15561TIP3 H2 1307 4.526 5.551 9.315 0.0831 -0.9144 -0.7474 15562TIP3 OH2 1308 10.871 0.569 11.000 0.3732 0.6417 0.3642 15562TIP3 H1 1309 10.920 0.503 10.952 -0.2972 -0.7837 1.5699 15562TIP3 H2 1310 10.930 0.598 11.070 -0.0165 -0.1622 1.0481 15563TIP3 OH2 1311 6.033 6.227 12.013 -0.3414 -0.0984 -0.6113 15563TIP3 H1 1312 6.040 6.156 12.078 -1.1731 1.4614 1.2796 15563TIP3 H2 1313 6.021 6.306 12.066 -0.2273 1.3644 -2.6825 15564TIP3 OH2 1314 9.577 4.864 8.953 -0.0066 -0.0653 0.0608 15564TIP3 H1 1315 9.628 4.945 8.960 2.8303 -1.6444 -0.8298 15564TIP3 H2 1316 9.535 4.869 8.867 1.4209 -0.1704 -0.6707 15565TIP3 OH2 1317 3.804 2.160 13.732 0.4910 -0.0593 0.4819 15565TIP3 H1 1318 3.887 2.155 13.685 -1.3165 -1.7295 -2.9131 15565TIP3 H2 1319 3.794 2.075 13.773 0.4180 0.1140 0.8257 15566TIP3 OH2 1320 2.642 8.108 8.311 -0.2933 -0.2497 -0.0787 15566TIP3 H1 1321 2.599 8.023 8.301 -0.2321 -0.1578 -1.2673 15566TIP3 H2 1322 2.645 8.144 8.222 -1.0840 1.3749 0.5080 15567TIP3 OH2 1323 11.278 9.224 9.424 0.3548 -0.1847 -0.7398 15567TIP3 H1 1324 11.211 9.270 9.474 0.9019 -0.3511 0.1856 15567TIP3 H2 1325 11.291 9.278 9.346 0.5209 0.8936 0.0090 15568TIP3 OH2 1326 2.821 0.911 8.739 0.3147 -0.0408 0.5275 15568TIP3 H1 1327 2.766 0.902 8.817 -1.3875 0.6630 -0.5365 15568TIP3 H2 1328 2.779 0.856 8.673 1.3588 -0.1139 -0.1004 15569TIP3 OH2 1329 0.749 7.128 12.873 -0.0443 0.2808 -0.2212 15569TIP3 H1 1330 0.808 7.055 12.855 -0.8057 -0.6421 0.9287 15569TIP3 H2 1331 0.801 7.188 12.928 0.0900 -0.1400 0.1142 15570TIP3 OH2 1332 7.295 0.271 14.039 0.1737 0.1903 -0.0941 15570TIP3 H1 1333 7.386 0.297 14.025 0.2855 0.0642 0.4060 15570TIP3 H2 1334 7.283 0.273 14.133 0.0663 -1.1626 -0.0633 15571TIP3 OH2 1335 3.845 8.716 11.321 0.3005 0.1432 -0.1881 15571TIP3 H1 1336 3.750 8.710 11.336 0.1928 -0.5324 -1.0440 15571TIP3 H2 1337 3.883 8.667 11.394 -0.0891 -0.8619 -0.6358 15572TIP3 OH2 1338 0.386 8.915 8.362 -0.3361 0.1972 0.1582 15572TIP3 H1 1339 0.379 8.991 8.421 0.0866 0.1907 0.2204 15572TIP3 H2 1340 0.310 8.923 8.304 -1.2076 -0.2298 1.2023 15573TIP3 OH2 1341 11.610 10.663 7.581 0.4964 0.3524 -0.3193 15573TIP3 H1 1342 11.606 10.741 7.636 -1.1740 -0.3499 0.6595 15573TIP3 H2 1343 11.524 10.659 7.538 0.6301 -0.8040 -0.5280 15574TIP3 OH2 1344 1.399 7.262 8.354 0.0190 0.0250 -0.2310 15574TIP3 H1 1345 1.407 7.268 8.449 -1.9159 -1.5312 0.0813 15574TIP3 H2 1346 1.489 7.271 8.322 0.9034 -0.8567 1.8258 15575TIP3 OH2 1347 0.622 7.061 9.127 0.1187 0.2381 0.2429 15575TIP3 H1 1348 0.597 7.083 9.038 -0.9724 -0.2119 0.4293 15575TIP3 H2 1349 0.670 7.138 9.158 -2.3369 1.8343 0.3675 15576TIP3 OH2 1350 0.071 8.032 11.154 -1.2324 -0.3039 0.0690 15576TIP3 H1 1351 0.106 8.033 11.065 -2.0683 -2.1105 -0.3324 15576TIP3 H2 1352 0.145 8.057 11.210 -0.2272 -0.8183 -1.0019 15577TIP3 OH2 1353 8.197 6.816 14.545 -1.1261 -0.0204 0.2286 15577TIP3 H1 1354 8.118 6.790 14.496 -0.4716 -1.6129 -0.0676 15577TIP3 H2 1355 8.169 6.890 14.599 -3.0750 -1.0981 0.8007 15578TIP3 OH2 1356 8.748 4.285 13.301 0.2447 -0.2406 0.2145 15578TIP3 H1 1357 8.728 4.225 13.229 -0.3911 -1.0459 1.0390 15578TIP3 H2 1358 8.743 4.230 13.379 -0.7938 0.9923 1.0439 15579TIP3 OH2 1359 0.863 9.191 13.193 -0.4560 -0.8153 -0.1433 15579TIP3 H1 1360 0.945 9.205 13.240 -0.7209 0.9099 -0.1054 15579TIP3 H2 1361 0.809 9.141 13.253 0.7467 -2.5105 -0.4082 15580TIP3 OH2 1362 6.829 7.907 14.959 -0.0876 -0.3695 -0.4642 15580TIP3 H1 1363 6.878 7.848 14.902 0.5755 -0.0240 -0.2604 15580TIP3 H2 1364 6.739 7.903 14.926 -0.1113 -1.7054 -0.2780 15581TIP3 OH2 1365 3.636 10.666 8.769 0.1326 -0.3186 -0.1395 15581TIP3 H1 1366 3.604 10.600 8.830 0.1185 -0.4716 -0.3136 15581TIP3 H2 1367 3.646 10.745 8.823 0.2633 -0.4929 0.0908 15582TIP3 OH2 1368 4.974 5.785 10.691 0.1364 -0.4918 0.9236 15582TIP3 H1 1369 5.033 5.805 10.619 -0.5992 0.2188 0.5050 15582TIP3 H2 1370 4.921 5.712 10.658 -1.6325 1.1622 -0.1303 15583TIP3 OH2 1371 6.771 3.555 3.098 0.6045 0.1563 -0.2843 15583TIP3 H1 1372 6.816 3.583 3.018 -0.0550 -0.4069 -0.8625 15583TIP3 H2 1373 6.825 3.590 3.169 2.2074 -0.8539 -0.9426 15584TIP3 OH2 1374 3.996 8.392 10.210 0.4230 0.2975 -0.6438 15584TIP3 H1 1375 3.941 8.467 10.232 1.4061 0.6776 0.6412 15584TIP3 H2 1376 4.026 8.409 10.121 -1.2694 0.2223 -1.2578 15585TIP3 OH2 1377 3.274 0.832 10.685 0.0751 -0.5541 0.2644 15585TIP3 H1 1378 3.206 0.810 10.622 -1.3919 -2.0149 2.2436 15585TIP3 H2 1379 3.278 0.928 10.685 -2.5074 -0.3976 0.6133 15586TIP3 OH2 1380 9.887 2.933 12.949 0.3108 0.3310 -0.2230 15586TIP3 H1 1381 9.799 2.895 12.947 -0.3313 1.7943 -1.9543 15586TIP3 H2 1382 9.877 3.020 12.910 2.4564 0.7209 -0.0355 15587TIP3 OH2 1383 9.900 3.227 14.129 0.9518 -0.1594 0.2915 15587TIP3 H1 1384 9.866 3.152 14.178 0.6506 -0.1091 0.1617 15587TIP3 H2 1385 9.951 3.189 14.058 -3.0133 -0.4661 -2.7024 15588TIP3 OH2 1386 8.339 7.259 11.514 -0.0766 -0.2529 -0.0534 15588TIP3 H1 1387 8.344 7.175 11.560 -1.3418 -1.0477 -1.3155 15588TIP3 H2 1388 8.374 7.241 11.427 -0.6780 0.4452 -0.4470 15589TIP3 OH2 1389 4.688 7.364 1.621 0.2813 0.0182 -0.4580 15589TIP3 H1 1390 4.627 7.343 1.692 1.0200 -1.8161 -0.3070 15589TIP3 H2 1391 4.769 7.388 1.666 0.7953 -1.2891 -0.6459 15590TIP3 OH2 1392 9.407 9.874 10.586 0.2103 -0.7508 -0.0634 15590TIP3 H1 1393 9.472 9.826 10.535 -1.8782 -2.6244 -1.1878 15590TIP3 H2 1394 9.370 9.937 10.525 -0.3387 -1.0443 -0.0447 15591TIP3 OH2 1395 3.258 7.960 12.911 -0.1023 0.2275 0.3453 15591TIP3 H1 1396 3.251 7.997 12.823 0.9832 1.1341 0.6271 15591TIP3 H2 1397 3.267 8.036 12.968 -2.3021 -0.2519 1.4452 15592TIP3 OH2 1398 0.176 7.850 11.791 0.0098 0.5447 -0.0250 15592TIP3 H1 1399 0.208 7.907 11.721 0.7603 1.3851 0.9672 15592TIP3 H2 1400 0.248 7.846 11.854 -1.2366 1.2330 1.5356 15593TIP3 OH2 1401 2.488 2.354 10.713 0.6331 0.8914 -0.0308 15593TIP3 H1 1402 2.451 2.267 10.725 1.0796 0.9213 1.8989 15593TIP3 H2 1403 2.448 2.407 10.783 1.5062 1.8378 -0.2212 15594TIP3 OH2 1404 8.397 1.579 9.684 0.5936 -0.5778 -0.1303 15594TIP3 H1 1405 8.432 1.584 9.773 0.6973 2.9060 -0.2127 15594TIP3 H2 1406 8.306 1.608 9.693 0.0637 -1.9193 -0.9618 15595TIP3 OH2 1407 6.784 7.299 8.256 -0.0313 0.1509 -0.3531 15595TIP3 H1 1408 6.872 7.267 8.237 -0.2228 -1.3884 1.0959 15595TIP3 H2 1409 6.732 7.274 8.179 0.0762 -2.1790 0.2614 15596TIP3 OH2 1410 10.413 6.563 10.706 0.1920 0.2137 0.2453 15596TIP3 H1 1411 10.373 6.476 10.710 -0.0578 0.2473 -1.1939 15596TIP3 H2 1412 10.344 6.623 10.734 0.2404 0.0055 0.8371 15597TIP3 OH2 1413 7.601 10.133 12.982 0.6221 -0.9570 -0.3097 15597TIP3 H1 1414 7.644 10.206 12.938 0.0884 -0.8231 -0.6143 15597TIP3 H2 1415 7.599 10.158 13.074 -1.7037 0.5319 -0.6904 15598TIP3 OH2 1416 10.283 4.166 15.061 0.0932 -0.7444 -0.5202 15598TIP3 H1 1417 10.213 4.124 15.111 1.1506 -1.5948 0.2635 15598TIP3 H2 1418 10.358 4.168 15.120 0.6618 0.4505 -1.2350 15599TIP3 OH2 1419 6.725 4.455 2.201 -0.1651 -0.0096 0.4505 15599TIP3 H1 1420 6.785 4.426 2.270 0.1573 -0.1387 0.1194 15599TIP3 H2 1421 6.722 4.551 2.212 -2.7116 -0.2279 2.7596 15600TIP3 OH2 1422 1.516 7.102 14.207 0.2141 0.0411 -0.0997 15600TIP3 H1 1423 1.524 7.113 14.112 -0.9305 -1.3712 -0.3894 15600TIP3 H2 1424 1.606 7.102 14.238 0.5812 3.5145 -0.7502 15601TIP3 OH2 1425 11.357 7.034 8.764 0.6580 0.1327 0.0279 15601TIP3 H1 1426 11.370 6.981 8.842 -1.4109 -0.2963 0.1442 15601TIP3 H2 1427 11.301 6.980 8.707 -1.7121 2.1707 0.2343 15602TIP3 OH2 1428 6.046 4.677 7.714 -0.0972 -0.0023 -0.0028 15602TIP3 H1 1429 5.994 4.615 7.663 1.5496 -0.5302 -1.0815 15602TIP3 H2 1430 6.022 4.659 7.805 -1.4636 -0.5196 -0.4461 15603TIP3 OH2 1431 2.465 1.010 12.344 0.5862 0.3166 -0.1745 15603TIP3 H1 1432 2.485 1.041 12.432 -1.0649 0.9635 0.0154 15603TIP3 H2 1433 2.369 1.013 12.338 0.4392 -2.5418 -0.9751 15604TIP3 OH2 1434 7.686 6.793 8.394 -0.3535 -0.1723 -0.3556 15604TIP3 H1 1435 7.764 6.822 8.346 0.7754 1.0588 2.0235 15604TIP3 H2 1436 7.709 6.707 8.428 0.1178 0.2957 0.5540 15605TIP3 OH2 1437 4.905 11.090 10.506 -0.3655 -0.1666 -0.2343 15605TIP3 H1 1438 4.973 11.156 10.520 -1.1010 0.5560 0.0200 15605TIP3 H2 1439 4.954 11.009 10.490 0.6187 -0.3784 2.9835 15606TIP3 OH2 1440 3.646 7.855 7.927 -0.0384 -0.3340 -0.3051 15606TIP3 H1 1441 3.672 7.944 7.948 -1.4609 0.1494 -0.4802 15606TIP3 H2 1442 3.689 7.801 7.993 -0.5805 0.6747 0.9237 15607TIP3 OH2 1443 2.042 3.424 14.706 0.7544 0.0126 0.0882 15607TIP3 H1 1444 2.033 3.392 14.796 0.8923 1.9107 0.8228 15607TIP3 H2 1445 2.122 3.382 14.674 0.8040 -0.5518 0.8982 15608TIP3 OH2 1446 4.135 0.812 9.052 0.6908 0.4093 0.2958 15608TIP3 H1 1447 4.136 0.835 9.145 -1.3477 -0.5087 0.6004 15608TIP3 H2 1448 4.192 0.735 9.045 -0.5400 -0.6148 1.1477 15609TIP3 OH2 1449 11.023 1.122 7.981 -0.0990 0.5963 -0.0762 15609TIP3 H1 1450 11.044 1.166 7.899 1.1759 1.1310 0.5236 15609TIP3 H2 1451 10.968 1.184 8.029 -0.1579 0.6122 -0.1632 15610TIP3 OH2 1452 0.300 10.855 10.696 -0.3643 0.1550 -0.3613 15610TIP3 H1 1453 0.388 10.818 10.708 -0.7830 -1.0624 -0.9166 15610TIP3 H2 1454 0.314 10.932 10.641 0.3901 0.1431 -0.2000 15611TIP3 OH2 1455 2.153 4.632 12.929 -0.0425 -0.0053 -0.5344 15611TIP3 H1 1456 2.232 4.586 12.902 -1.4277 -1.8055 -1.7686 15611TIP3 H2 1457 2.182 4.689 13.000 1.9587 -2.2566 0.6135 15612TIP3 OH2 1458 6.774 0.768 12.007 -0.5654 0.2933 -0.3758 15612TIP3 H1 1459 6.764 0.777 12.102 0.2608 0.2507 -0.2793 15612TIP3 H2 1460 6.853 0.816 11.986 -1.2399 1.0814 -1.1912 15613TIP3 OH2 1461 3.145 2.122 8.562 -0.4594 -0.2916 0.2494 15613TIP3 H1 1462 3.193 2.190 8.515 -0.7638 -1.1110 -1.2917 15613TIP3 H2 1463 3.057 2.122 8.525 -0.5562 -1.3146 0.4233 15614TIP3 OH2 1464 7.263 5.531 10.918 0.0255 0.3080 0.4316 15614TIP3 H1 1465 7.296 5.617 10.944 1.5517 0.1400 -0.8135 15614TIP3 H2 1466 7.340 5.474 10.921 -0.1881 -0.2263 -2.0741 15615TIP3 OH2 1467 5.383 1.691 7.814 0.3676 0.1005 -0.5064 15615TIP3 H1 1468 5.435 1.745 7.754 0.7221 -0.9724 -1.1890 15615TIP3 H2 1469 5.441 1.675 7.888 0.5694 -0.0604 -0.6982 15616TIP3 OH2 1470 3.320 0.331 9.649 0.5023 -0.0629 0.2374 15616TIP3 H1 1471 3.408 0.295 9.659 2.0806 2.1752 -3.3850 15616TIP3 H2 1472 3.286 0.288 9.570 -0.7873 0.6257 0.3948 15617TIP3 OH2 1473 11.178 0.838 12.215 0.5651 0.2031 0.3867 15617TIP3 H1 1474 11.271 0.815 12.209 0.2462 -1.6298 1.6917 15617TIP3 H2 1475 11.153 0.858 12.125 1.2754 -3.3711 -0.7666 15618TIP3 OH2 1476 11.314 8.503 7.184 -0.0653 0.0499 -0.4766 15618TIP3 H1 1477 11.361 8.441 7.129 1.4729 0.6734 0.1059 15618TIP3 H2 1478 11.367 8.583 7.183 -1.2007 0.8543 0.0518 15619TIP3 OH2 1479 11.226 1.476 14.429 0.2154 -0.4035 0.0945 15619TIP3 H1 1480 11.308 1.491 14.381 0.7055 -0.9390 0.7548 15619TIP3 H2 1481 11.173 1.423 14.369 1.6222 -2.8561 0.8673 15620TIP3 OH2 1482 6.579 7.620 10.576 0.4608 0.0932 0.4941 15620TIP3 H1 1483 6.646 7.555 10.598 2.1390 2.1073 1.6338 15620TIP3 H2 1484 6.508 7.604 10.638 0.2122 -1.5082 -0.1556 15621TIP3 OH2 1485 2.669 6.012 13.139 -0.4745 0.1947 0.5252 15621TIP3 H1 1486 2.709 5.999 13.225 0.0070 2.1958 0.6474 15621TIP3 H2 1487 2.671 5.925 13.099 1.8556 -0.2719 1.4534 15622TIP3 OH2 1488 3.881 7.674 11.062 -0.0654 0.5028 0.3418 15622TIP3 H1 1489 3.896 7.713 10.976 -0.8332 -1.3640 -0.7154 15622TIP3 H2 1490 3.950 7.710 11.118 2.7984 -0.9393 -1.9830 15623TIP3 OH2 1491 7.335 7.334 9.488 0.4188 -0.3228 0.1249 15623TIP3 H1 1492 7.429 7.346 9.503 0.4470 0.0367 -0.2893 15623TIP3 H2 1493 7.330 7.277 9.412 0.3039 -0.3688 0.1670 15624TIP3 OH2 1494 5.564 5.786 14.463 -0.1534 0.5890 -0.0097 15624TIP3 H1 1495 5.598 5.738 14.388 -0.9997 1.8524 -1.2335 15624TIP3 H2 1496 5.614 5.868 14.464 -0.3592 0.7169 0.6274 15625TIP3 OH2 1497 1.327 10.444 10.427 -0.1190 0.3268 0.2026 15625TIP3 H1 1498 1.268 10.369 10.419 -0.3088 0.3196 1.4519 15625TIP3 H2 1499 1.364 10.436 10.515 2.3503 -0.0780 -0.7833 15626TIP3 OH2 1500 2.301 2.904 9.715 0.1848 0.0602 -0.1417 15626TIP3 H1 1501 2.250 2.823 9.707 0.8608 -0.3118 -0.7508 15626TIP3 H2 1502 2.313 2.915 9.810 0.2224 -0.6320 -0.0598 15627TIP3 OH2 1503 4.634 8.567 8.875 0.1749 -0.1144 0.1378 15627TIP3 H1 1504 4.587 8.633 8.925 3.2641 1.7879 0.7990 15627TIP3 H2 1505 4.622 8.593 8.784 -2.1139 -1.2358 0.0449 15628TIP3 OH2 1506 6.473 6.162 11.393 -0.1021 -0.3821 -0.0345 15628TIP3 H1 1507 6.546 6.119 11.438 -0.6210 -1.2408 0.0140 15628TIP3 H2 1508 6.457 6.242 11.443 1.1110 0.0585 -0.3262 15629TIP3 OH2 1509 9.760 7.821 7.307 -0.1073 -0.1824 0.0419 15629TIP3 H1 1510 9.720 7.880 7.371 -1.7719 -0.5596 -0.5756 15629TIP3 H2 1511 9.763 7.872 7.226 -2.3062 -1.0879 -0.7094 15630TIP3 OH2 1512 0.378 1.206 14.016 0.6114 0.5635 0.2146 15630TIP3 H1 1513 0.399 1.116 14.040 0.3209 0.6834 0.9395 15630TIP3 H2 1514 0.346 1.246 14.097 -1.1990 0.7507 -0.5550 15631TIP3 OH2 1515 10.926 0.346 13.841 0.5751 0.4779 -0.5093 15631TIP3 H1 1516 10.865 0.403 13.887 -0.6033 -2.0083 1.2568 15631TIP3 H2 1517 10.884 0.330 13.756 -0.9794 -0.6533 0.4187 15632TIP3 OH2 1518 9.507 3.942 9.222 0.0531 -0.0690 -0.1679 15632TIP3 H1 1519 9.453 3.933 9.144 0.0267 0.8437 -0.2676 15632TIP3 H2 1520 9.538 4.033 9.220 -0.3472 0.1275 1.1229 15633TIP3 OH2 1521 6.885 4.399 11.060 0.6639 -0.4737 -0.2061 15633TIP3 H1 1522 6.911 4.466 10.996 0.4016 1.1543 1.3256 15633TIP3 H2 1523 6.955 4.335 11.056 0.1875 -0.9542 -2.8069 15634TIP3 OH2 1524 5.398 8.250 10.252 0.4068 -0.1064 0.2190 15634TIP3 H1 1525 5.490 8.239 10.277 0.0669 -0.6725 1.2956 15634TIP3 H2 1526 5.365 8.161 10.239 -0.6175 -0.1125 2.3422 15635TIP3 OH2 1527 2.825 10.568 7.525 -0.8477 -0.4453 0.2974 15635TIP3 H1 1528 2.835 10.645 7.580 -3.0976 -0.4649 0.8249 15635TIP3 H2 1529 2.912 10.552 7.489 -0.3709 2.5141 -0.0901 15636TIP3 OH2 1530 4.560 4.697 13.965 0.4975 -0.1357 0.7262 15636TIP3 H1 1531 4.573 4.778 14.014 0.8033 0.8241 -0.8554 15636TIP3 H2 1532 4.479 4.660 14.000 -1.2637 2.3624 -0.4271 15637TIP3 OH2 1533 2.597 10.063 8.259 0.2656 -0.5036 -0.6082 15637TIP3 H1 1534 2.564 10.006 8.328 1.0301 -0.7471 -0.4298 15637TIP3 H2 1535 2.666 10.012 8.217 -1.4067 -1.0896 -2.7756 15638TIP3 OH2 1536 1.312 8.861 11.927 0.4405 0.8082 0.3795 15638TIP3 H1 1537 1.333 8.954 11.921 -0.3072 0.9762 0.2670 15638TIP3 H2 1538 1.396 8.816 11.914 0.8734 1.4741 0.8603 15639TIP3 OH2 1539 10.984 7.308 13.725 0.3111 -0.1494 -0.1330 15639TIP3 H1 1540 11.000 7.382 13.666 0.4473 1.3525 1.6885 15639TIP3 H2 1541 10.927 7.344 13.793 0.1299 -1.8305 0.6433 15640TIP3 OH2 1542 4.184 11.183 10.967 0.4093 0.2152 0.5462 15640TIP3 H1 1543 4.117 11.236 11.009 1.2860 0.0668 2.2132 15640TIP3 H2 1544 4.251 11.246 10.939 0.7418 0.1396 1.1591 15641TIP3 OH2 1545 2.619 8.629 12.499 -0.9752 -0.0476 -0.5378 15641TIP3 H1 1546 2.654 8.540 12.507 -2.9809 -0.7852 1.1759 15641TIP3 H2 1547 2.531 8.623 12.537 -1.9921 2.2205 -2.3152 15642TIP3 OH2 1548 3.048 4.736 11.590 -0.0410 0.8201 0.0527 15642TIP3 H1 1549 2.994 4.657 11.593 -0.7263 1.2678 -0.2066 15642TIP3 H2 1550 3.086 4.743 11.677 1.1424 -0.5521 -0.3156 15643TIP3 OH2 1551 0.872 8.817 9.235 -0.0496 0.3244 -0.3570 15643TIP3 H1 1552 0.897 8.731 9.270 -2.1395 -0.0251 0.3981 15643TIP3 H2 1553 0.931 8.878 9.280 0.1446 -0.5267 0.6081 15644TIP3 OH2 1554 7.618 0.932 14.114 -0.6705 -0.4349 -0.5687 15644TIP3 H1 1555 7.629 0.968 14.026 0.6681 1.2010 0.2086 15644TIP3 H2 1556 7.696 0.878 14.128 0.3875 1.2636 0.4479 15645TIP3 OH2 1557 2.539 11.222 14.099 -0.4395 -0.2008 -0.2911 15645TIP3 H1 1558 2.552 11.128 14.086 -0.5213 -0.3632 0.7505 15645TIP3 H2 1559 2.446 11.231 14.117 -0.4667 0.1048 -0.5754 15646TIP3 OH2 1560 7.904 7.817 9.855 0.5618 0.9456 0.5051 15646TIP3 H1 1561 7.877 7.784 9.941 1.1170 0.8210 0.6383 15646TIP3 H2 1562 7.885 7.910 9.858 -0.2958 0.7780 0.4140 15647TIP3 OH2 1563 5.600 4.562 8.442 0.4071 0.0895 -0.2596 15647TIP3 H1 1564 5.588 4.657 8.433 0.5080 0.1867 0.5463 15647TIP3 H2 1565 5.549 4.524 8.371 0.3666 0.7517 -0.5909 15648TIP3 OH2 1566 11.104 6.663 9.424 0.4666 0.0297 0.0511 15648TIP3 H1 1567 11.194 6.636 9.447 0.3802 0.9255 1.6478 15648TIP3 H2 1568 11.115 6.719 9.347 1.4193 0.8307 0.7255 15649TIP3 OH2 1569 3.000 1.744 11.005 -0.6163 0.2961 0.2570 15649TIP3 H1 1570 3.021 1.774 10.916 0.9278 -0.1458 0.4457 15649TIP3 H2 1571 3.042 1.807 11.063 1.8942 -1.5732 0.6479 15650TIP3 OH2 1572 8.698 0.298 11.460 0.5618 -0.0578 0.1896 15650TIP3 H1 1573 8.656 0.214 11.444 3.6842 -1.4331 -1.6768 15650TIP3 H2 1574 8.765 0.280 11.526 -0.0654 1.5128 1.3412 15651TIP3 OH2 1575 6.676 0.054 13.758 0.1935 -0.7611 0.1284 15651TIP3 H1 1576 6.602 0.115 13.756 0.1242 -0.8390 0.3492 15651TIP3 H2 1577 6.662 0.001 13.836 0.4068 -0.8713 0.0932 15652TIP3 OH2 1578 5.471 11.383 12.342 -0.2990 -0.3142 -0.6919 15652TIP3 H1 1579 5.381 11.354 12.327 -0.4999 0.7979 -1.8224 15652TIP3 H2 1580 5.521 11.342 12.272 0.1461 -1.1461 0.0897 15653TIP3 OH2 1581 4.318 6.496 13.805 -0.2551 0.0541 -0.0200 15653TIP3 H1 1582 4.369 6.576 13.811 0.4527 -0.3799 -0.1996 15653TIP3 H2 1583 4.382 6.426 13.791 -0.9333 -0.4193 -0.9249 15654TIP3 OH2 1584 3.019 7.315 15.249 0.5795 0.0254 0.0451 15654TIP3 H1 1585 2.930 7.306 15.215 1.4532 0.4073 -2.5331 15654TIP3 H2 1586 3.043 7.226 15.275 -0.4531 -0.1298 0.5446 15655TIP3 OH2 1587 9.641 2.436 15.228 0.1117 0.0700 -0.0525 15655TIP3 H1 1588 9.710 2.396 15.175 -0.2150 -1.4536 0.6192 15655TIP3 H2 1589 9.560 2.406 15.188 -0.1470 -1.5230 1.5345 15656TIP3 OH2 1590 2.700 1.667 8.782 0.0378 -0.0148 0.1195 15656TIP3 H1 1591 2.631 1.724 8.816 0.8409 0.5743 0.8072 15656TIP3 H2 1592 2.781 1.707 8.813 0.7136 -0.4665 -1.0244 15657TIP3 OH2 1593 5.625 7.767 10.501 0.1234 -0.5931 0.2056 15657TIP3 H1 1594 5.571 7.817 10.439 0.9454 -1.2514 -1.0948 15657TIP3 H2 1595 5.682 7.833 10.540 2.5579 -0.5984 -2.9201 15658TIP3 OH2 1596 8.832 9.411 8.616 0.0749 0.1412 0.1575 15658TIP3 H1 1597 8.797 9.380 8.533 -0.3739 -1.0851 0.7728 15658TIP3 H2 1598 8.762 9.393 8.679 1.8029 -2.6365 1.4764 15659TIP3 OH2 1599 2.466 3.196 13.716 -0.7908 0.4501 0.2420 15659TIP3 H1 1600 2.391 3.250 13.691 -2.0686 -0.6063 1.6196 15659TIP3 H2 1601 2.478 3.137 13.642 -0.6715 1.2678 -0.4087 15660TIP3 OH2 1602 5.510 7.474 13.518 0.1125 -0.1505 0.5501 15660TIP3 H1 1603 5.537 7.436 13.435 0.3592 -0.5488 0.8105 15660TIP3 H2 1604 5.589 7.517 13.551 0.2268 -0.6581 0.9463 15661TIP3 OH2 1605 5.544 9.018 9.423 -0.5777 -0.6001 0.0755 15661TIP3 H1 1606 5.491 9.045 9.497 -2.8149 -3.3450 -0.3465 15661TIP3 H2 1607 5.498 9.051 9.346 0.4159 0.1961 -0.1907 15662TIP3 OH2 1608 3.308 7.528 10.230 -0.0460 -0.2512 -0.4233 15662TIP3 H1 1609 3.373 7.581 10.183 -0.1294 -0.4974 -0.8192 15662TIP3 H2 1610 3.318 7.554 10.322 0.1749 0.1737 -0.5656 15663TIP3 OH2 1611 2.585 5.678 10.967 0.0812 -0.1538 0.4094 15663TIP3 H1 1612 2.679 5.665 10.953 -0.0123 -1.5384 0.8799 15663TIP3 H2 1613 2.560 5.742 10.901 1.3760 0.3136 0.3350 15664TIP3 OH2 1614 0.489 6.396 13.047 -0.2819 0.0349 -0.1822 15664TIP3 H1 1615 0.422 6.331 13.066 -0.8304 0.1989 -1.4444 15664TIP3 H2 1616 0.482 6.460 13.119 0.5599 -1.4609 1.3081 15665TIP3 OH2 1617 6.531 8.411 10.303 -0.2314 -0.0523 -0.8053 15665TIP3 H1 1618 6.492 8.496 10.323 -0.9319 -0.9342 2.0681 15665TIP3 H2 1619 6.592 8.394 10.375 -1.2504 -2.6357 -0.4352 15666TIP3 OH2 1620 1.240 7.171 11.404 -0.0278 -0.1189 -0.6369 15666TIP3 H1 1621 1.253 7.076 11.392 -0.7161 -0.7662 2.6674 15666TIP3 H2 1622 1.327 7.203 11.427 -0.2270 -0.4499 0.6441 15667TIP3 OH2 1623 1.871 7.111 9.522 0.1144 -0.1160 0.2940 15667TIP3 H1 1624 1.869 7.204 9.542 2.5911 0.3706 -1.2023 15667TIP3 H2 1625 1.845 7.068 9.603 -1.2569 1.8416 0.9724 15668TIP3 OH2 1626 9.355 0.184 12.605 -0.2017 0.2567 0.0331 15668TIP3 H1 1627 9.308 0.228 12.534 -1.1963 2.1073 1.7521 15668TIP3 H2 1628 9.297 0.190 12.680 1.0715 -1.1339 1.1961 15669TIP3 OH2 1629 7.071 10.115 7.364 0.2547 0.2006 0.4088 15669TIP3 H1 1630 7.160 10.113 7.330 -0.0831 0.3047 -0.5334 15669TIP3 H2 1631 7.036 10.029 7.342 -0.3038 0.6361 -0.4786 15670TIP3 OH2 1632 0.860 2.702 9.778 -0.1561 -0.4732 -0.3825 15670TIP3 H1 1633 0.896 2.617 9.805 0.7998 0.0312 -0.0403 15670TIP3 H2 1634 0.852 2.752 9.859 -2.1940 -0.7493 -0.3626 15671TIP3 OH2 1635 8.552 3.640 11.703 0.1714 -0.5002 -0.2600 15671TIP3 H1 1636 8.609 3.661 11.628 1.2449 2.5800 1.2527 15671TIP3 H2 1637 8.466 3.673 11.678 0.3463 -0.1556 -0.4046 15672TIP3 OH2 1638 8.983 1.646 7.606 -0.0554 0.0247 -0.1154 15672TIP3 H1 1639 9.007 1.706 7.536 2.0199 -0.3246 0.2568 15672TIP3 H2 1640 8.924 1.583 7.565 0.3958 0.3676 -1.3185 15673TIP3 OH2 1641 3.509 3.694 7.440 -0.2699 0.1334 0.0796 15673TIP3 H1 1642 3.517 3.623 7.376 -0.8334 -1.5401 1.7793 15673TIP3 H2 1643 3.420 3.727 7.427 -1.4627 -2.1349 1.8094 15674TIP3 OH2 1644 2.881 2.162 13.627 -0.1778 0.4247 -0.2194 15674TIP3 H1 1645 2.937 2.224 13.580 1.0321 0.3208 1.0271 15674TIP3 H2 1646 2.901 2.077 13.588 0.9559 0.3130 0.5781 15675TIP3 OH2 1647 6.439 11.050 10.331 0.6080 0.2517 0.4032 15675TIP3 H1 1648 6.347 11.027 10.315 0.4766 1.1733 -0.2045 15675TIP3 H2 1649 6.439 11.089 10.418 0.8245 -1.9082 1.4363 15676TIP3 OH2 1650 8.329 4.633 12.558 -0.0205 -0.2407 0.0993 15676TIP3 H1 1651 8.364 4.718 12.530 -2.0241 -0.1062 -2.2691 15676TIP3 H2 1652 8.398 4.597 12.614 0.6589 3.1930 1.8043 15677TIP3 OH2 1653 10.181 7.402 9.158 0.0794 0.4615 -0.2785 15677TIP3 H1 1654 10.214 7.312 9.165 1.2349 0.8681 -0.2624 15677TIP3 H2 1655 10.205 7.443 9.241 0.9630 1.2177 -0.8854 15678TIP3 OH2 1656 8.247 4.384 12.312 -0.4327 0.0530 0.2438 15678TIP3 H1 1657 8.224 4.448 12.245 -0.3262 0.7614 0.8619 15678TIP3 H2 1658 8.168 4.332 12.323 -1.3121 1.5192 1.2999 15679TIP3 OH2 1659 1.908 8.036 10.793 -0.4201 0.6339 -1.0364 15679TIP3 H1 1660 1.844 8.084 10.740 0.3827 2.2434 -0.6150 15679TIP3 H2 1661 1.965 7.993 10.729 -0.2379 1.5165 -1.4825 15680TIP3 OH2 1662 3.744 10.507 10.450 0.6982 1.1071 -0.0284 15680TIP3 H1 1663 3.780 10.421 10.427 0.7259 1.0178 0.3440 15680TIP3 H2 1664 3.654 10.488 10.478 0.4026 1.3127 -0.8205 15681TIP3 OH2 1665 2.883 7.396 8.936 0.4519 -0.7306 -0.5426 15681TIP3 H1 1666 2.892 7.337 9.011 -0.9766 -0.6444 -0.2646 15681TIP3 H2 1667 2.859 7.480 8.976 -1.4373 -0.9413 -1.0982 15682TIP3 OH2 1668 3.580 7.406 10.738 -0.1990 0.0904 0.2075 15682TIP3 H1 1669 3.492 7.404 10.699 -0.6481 2.6512 0.8929 15682TIP3 H2 1670 3.639 7.392 10.665 -1.1502 -0.5342 -0.4642 15683TIP3 OH2 1671 4.338 8.428 12.247 0.3000 -0.0021 0.7842 15683TIP3 H1 1672 4.259 8.441 12.298 0.3027 1.7394 0.4139 15683TIP3 H2 1673 4.338 8.335 12.225 -2.1246 0.1280 -0.0034 15684TIP3 OH2 1674 7.971 5.317 13.293 0.0386 -0.1782 -0.0464 15684TIP3 H1 1675 7.877 5.311 13.307 -0.2895 -1.9825 -2.4006 15684TIP3 H2 1676 7.993 5.239 13.242 2.7984 0.2700 0.2779 15685TIP3 OH2 1677 3.740 6.458 14.306 -0.1126 -0.5403 -0.0532 15685TIP3 H1 1678 3.731 6.515 14.229 0.0322 2.0038 1.6966 15685TIP3 H2 1679 3.834 6.439 14.310 -0.2207 -1.3202 -0.8954 15686TIP3 OH2 1680 4.375 10.969 11.243 -0.6688 0.6694 -0.6476 15686TIP3 H1 1681 4.462 11.008 11.236 -0.4818 -0.0885 -3.6754 15686TIP3 H2 1682 4.356 10.971 11.337 1.4176 3.3292 -0.1637 15687TIP3 OH2 1683 1.317 3.903 11.487 0.3586 -0.2317 0.5465 15687TIP3 H1 1684 1.253 3.842 11.451 -0.6803 2.4340 -2.4692 15687TIP3 H2 1685 1.269 3.955 11.551 0.2226 -0.0215 0.2736 15688TIP3 OH2 1686 6.455 6.075 7.864 0.6990 -0.2152 0.5045 15688TIP3 H1 1687 6.412 5.995 7.835 1.2737 -0.0928 -0.7705 15688TIP3 H2 1688 6.536 6.079 7.813 0.3878 1.4789 0.0428 15689TIP3 OH2 1689 5.407 3.868 8.920 -0.3632 0.1717 0.1012 15689TIP3 H1 1690 5.494 3.886 8.957 -0.2143 0.2238 -0.2700 15689TIP3 H2 1691 5.354 3.843 8.995 -0.1871 0.7338 0.4228 15690TIP3 OH2 1692 5.727 9.356 8.180 0.1694 0.4215 1.0551 15690TIP3 H1 1693 5.786 9.281 8.177 -0.5149 -0.1118 -0.6119 15690TIP3 H2 1694 5.783 9.431 8.199 1.0239 -0.3716 1.7253 15691TIP3 OH2 1695 3.706 11.499 9.337 -0.0496 0.0326 0.0159 15691TIP3 H1 1696 3.729 11.419 9.384 1.1699 0.6935 0.5922 15691TIP3 H2 1697 3.680 11.561 9.406 -0.6015 0.2601 -0.3911 15692TIP3 OH2 1698 1.866 1.503 11.314 0.1148 0.7475 -0.0715 15692TIP3 H1 1699 1.844 1.445 11.387 -0.7260 0.2062 -0.7354 15692TIP3 H2 1700 1.864 1.446 11.237 -0.3507 1.5741 -0.6832 15693TIP3 OH2 1701 5.079 8.727 8.246 -0.0971 0.1052 0.0560 15693TIP3 H1 1702 5.089 8.715 8.340 -0.0982 0.5293 0.1145 15693TIP3 H2 1703 5.136 8.662 8.206 -0.7750 -0.6752 0.3411 15694TIP3 OH2 1704 4.795 7.946 12.476 0.3549 0.3994 0.1873 15694TIP3 H1 1705 4.770 8.015 12.415 -0.3709 -0.2508 -0.2641 15694TIP3 H2 1706 4.865 7.898 12.431 0.6252 0.6334 0.3571 15695TIP3 OH2 1707 0.323 11.022 13.869 0.1351 -0.6415 0.2196 15695TIP3 H1 1708 0.337 11.116 13.869 0.1014 -0.5783 -1.9018 15695TIP3 H2 1709 0.242 11.009 13.918 -0.2490 0.5130 -0.0879 15696TIP3 OH2 1710 2.832 8.604 9.553 -0.2513 0.2778 -0.1149 15696TIP3 H1 1711 2.863 8.513 9.557 0.1765 0.4410 0.5156 15696TIP3 H2 1712 2.913 8.656 9.552 -0.4951 0.6801 0.4897 15697TIP3 OH2 1713 10.054 0.053 10.114 0.5482 0.3383 0.5415 15697TIP3 H1 1714 9.974 0.010 10.085 0.0682 1.4660 0.1086 15697TIP3 H2 1715 10.039 0.146 10.094 2.2919 0.4591 -0.3051 15698TIP3 OH2 1716 5.071 8.019 12.825 0.5479 -0.8249 0.0916 15698TIP3 H1 1717 5.039 8.106 12.801 -0.9056 -1.7749 -1.6932 15698TIP3 H2 1718 5.006 7.985 12.886 0.6669 -0.9784 0.1333 15699TIP3 OH2 1719 4.663 2.287 9.374 0.0067 -0.0394 0.0211 15699TIP3 H1 1720 4.656 2.192 9.379 -0.4286 -0.2406 -2.9116 15699TIP3 H2 1721 4.757 2.305 9.376 0.1084 -0.5612 0.0114 15700TIP3 OH2 1722 8.130 7.907 7.516 0.7961 -0.0475 -0.5430 15700TIP3 H1 1723 8.081 7.882 7.594 2.0338 0.4831 0.4184 15700TIP3 H2 1724 8.108 7.839 7.452 -1.3234 0.2619 -0.2337 15701TIP3 OH2 1725 1.971 9.398 13.566 -0.1333 0.1134 -0.3844 15701TIP3 H1 1726 1.964 9.461 13.638 -0.9513 -1.0936 0.6282 15701TIP3 H2 1727 2.065 9.393 13.547 0.0610 0.6766 0.3869 15702TIP3 OH2 1728 9.881 4.009 13.161 0.2707 -0.3050 -0.3633 15702TIP3 H1 1729 9.886 3.934 13.102 -0.8355 -0.4551 -0.3029 15702TIP3 H2 1730 9.797 3.997 13.207 -0.4751 1.5549 -1.1556 15703TIP3 OH2 1731 6.589 0.161 11.642 -0.6294 0.4072 -0.6290 15703TIP3 H1 1732 6.683 0.179 11.630 -0.5668 -0.5646 -1.8774 15703TIP3 H2 1733 6.545 0.226 11.587 -0.5509 -0.7970 -2.1814 15704TIP3 OH2 1734 8.467 11.134 13.932 0.3104 -0.2045 0.9978 15704TIP3 H1 1735 8.439 11.119 14.023 1.4634 1.5453 1.7049 15704TIP3 H2 1736 8.451 11.227 13.917 -2.0541 -0.8933 -1.4701 15705TIP3 OH2 1737 5.325 0.448 7.174 -0.3128 0.1823 0.1208 15705TIP3 H1 1738 5.303 0.358 7.151 -1.4269 0.8280 -1.5269 15705TIP3 H2 1739 5.379 0.479 7.100 0.0175 0.8880 0.6420 15706TIP3 OH2 1740 9.508 5.060 10.174 -0.0747 0.3516 -0.1265 15706TIP3 H1 1741 9.472 5.144 10.204 0.3015 -0.1546 1.8564 15706TIP3 H2 1742 9.569 5.034 10.243 0.6042 -1.0627 -1.2135 15707TIP3 OH2 1743 4.033 6.980 11.443 0.4404 -0.1201 0.7581 15707TIP3 H1 1744 3.997 6.923 11.511 -0.8932 -2.0953 -1.4203 15707TIP3 H2 1745 4.108 6.932 11.408 -0.5291 -0.5314 -0.9134 15708TIP3 OH2 1746 9.500 2.431 10.481 -0.5309 0.5398 -0.3461 15708TIP3 H1 1747 9.556 2.392 10.547 -1.1773 -1.2628 -0.7841 15708TIP3 H2 1748 9.542 2.408 10.398 -0.5130 1.4901 -0.6061 15709TIP3 OH2 1749 8.006 4.164 12.275 0.3627 -0.1523 -0.1881 15709TIP3 H1 1750 8.016 4.143 12.182 -3.0263 -1.4209 -0.3921 15709TIP3 H2 1751 8.031 4.084 12.321 2.7104 0.6893 0.1361 15710TIP3 OH2 1752 0.572 3.070 14.097 0.6562 -0.2612 0.5335 15710TIP3 H1 1753 0.546 2.980 14.118 -0.0296 0.1872 1.6385 15710TIP3 H2 1754 0.624 3.099 14.172 -0.0346 0.6304 0.6824 15711TIP3 OH2 1755 6.474 8.433 14.486 0.2981 -0.1357 -0.4641 15711TIP3 H1 1756 6.485 8.339 14.470 1.2857 -0.1519 0.1659 15711TIP3 H2 1757 6.382 8.450 14.467 0.4535 -0.9022 -2.1752 15712TIP3 OH2 1758 10.234 1.769 7.830 -0.3681 -0.1586 -0.3976 15712TIP3 H1 1759 10.268 1.756 7.742 -2.1057 2.2383 -1.5230 15712TIP3 H2 1760 10.145 1.803 7.818 -0.4304 0.9375 2.2381 15713TIP3 OH2 1761 8.840 7.524 8.313 -0.1130 -0.2808 0.6353 15713TIP3 H1 1762 8.815 7.601 8.364 -0.8721 -0.5958 0.7571 15713TIP3 H2 1763 8.927 7.545 8.279 -0.3495 0.6678 0.5817 15714TIP3 OH2 1764 8.819 1.440 7.543 -0.3471 0.3760 -0.2399 15714TIP3 H1 1765 8.885 1.395 7.595 0.0188 0.5744 -0.5291 15714TIP3 H2 1766 8.735 1.413 7.582 -0.0636 1.0706 0.9093 15715TIP3 OH2 1767 10.420 9.441 9.372 0.4064 -0.2945 -0.2052 15715TIP3 H1 1768 10.513 9.419 9.378 0.0582 -1.9710 -0.6337 15715TIP3 H2 1769 10.403 9.448 9.278 -0.1541 -1.2096 -0.1836 15716TIP3 OH2 1770 10.356 3.499 7.570 -0.1945 -0.3192 0.0005 15716TIP3 H1 1771 10.292 3.458 7.513 -1.0027 0.8743 0.0221 15716TIP3 H2 1772 10.432 3.441 7.566 -1.5418 -2.2164 0.6397 15717TIP3 OH2 1773 10.415 8.513 8.763 -0.1119 -0.2099 -0.0134 15717TIP3 H1 1774 10.437 8.457 8.837 -0.7347 -1.0815 -0.4657 15717TIP3 H2 1775 10.404 8.601 8.801 -0.9253 -0.7285 1.0118 15718TIP3 OH2 1776 1.091 10.771 10.525 0.4927 -0.3247 -0.1279 15718TIP3 H1 1777 1.163 10.728 10.571 1.0103 0.5176 -0.1347 15718TIP3 H2 1778 1.012 10.735 10.566 0.9246 -0.6348 0.4546 15719TIP3 OH2 1779 5.519 7.615 9.178 0.1375 -0.0926 0.8715 15719TIP3 H1 1780 5.553 7.615 9.268 3.1437 0.1206 -0.1249 15719TIP3 H2 1781 5.543 7.530 9.143 0.6693 0.4955 -0.2479 15720TIP3 OH2 1782 3.163 0.305 11.504 -0.3869 0.1851 -0.1042 15720TIP3 H1 1783 3.085 0.358 11.489 0.7032 1.6027 -1.0612 15720TIP3 H2 1784 3.210 0.350 11.574 -0.1617 -0.3486 0.0933 15721TIP3 OH2 1785 6.746 6.531 13.824 -0.2857 0.6709 -0.0937 15721TIP3 H1 1786 6.709 6.616 13.847 -1.6100 0.0327 0.2520 15721TIP3 H2 1787 6.779 6.496 13.907 1.1009 1.1963 -0.3832 15722TIP3 OH2 1788 7.992 0.248 8.904 0.1335 -0.0622 -0.2521 15722TIP3 H1 1789 8.021 0.251 8.812 0.9667 1.5854 0.0262 15722TIP3 H2 1790 7.969 0.156 8.918 0.3120 -0.4259 -2.0068 15723TIP3 OH2 1791 10.523 8.452 14.161 0.5954 0.4743 -0.3671 15723TIP3 H1 1792 10.481 8.447 14.075 1.8670 -0.3533 -0.9624 15723TIP3 H2 1793 10.466 8.510 14.212 0.1013 1.3854 -1.9145 15724TIP3 OH2 1794 11.312 3.241 8.121 0.2828 0.0265 0.1172 15724TIP3 H1 1795 11.278 3.280 8.041 0.2489 -2.2191 -1.0372 15724TIP3 H2 1796 11.397 3.283 8.134 -0.3305 1.4585 -0.2331 15725TIP3 OH2 1797 10.246 8.175 8.534 0.1332 0.1136 -0.9632 15725TIP3 H1 1798 10.193 8.204 8.608 0.3423 1.8681 -1.4423 15725TIP3 H2 1799 10.275 8.257 8.493 1.1614 -0.8213 -2.1596 15726TIP3 OH2 1800 2.437 0.492 8.085 -0.4372 -0.0791 -0.0628 15726TIP3 H1 1801 2.395 0.577 8.099 1.8857 1.3411 -1.0200 15726TIP3 H2 1802 2.442 0.454 8.173 1.3242 2.2952 1.0013 15727TIP3 OH2 1803 0.202 11.091 15.054 0.4521 0.4287 -0.5618 15727TIP3 H1 1804 0.108 11.085 15.071 0.6071 2.4819 1.5345 15727TIP3 H2 1805 0.242 11.050 15.131 1.2412 1.4182 -0.4351 15728TIP3 OH2 1806 1.777 11.163 8.056 0.3141 -0.2781 0.5241 15728TIP3 H1 1807 1.695 11.159 8.007 -0.2421 -0.8612 1.4623 15728TIP3 H2 1808 1.750 11.173 8.147 1.3239 1.8887 0.6590 15729TIP3 OH2 1809 0.987 9.330 8.678 0.3275 0.3274 0.2490 15729TIP3 H1 1810 1.002 9.245 8.719 -1.3984 -0.6471 -0.9886 15729TIP3 H2 1811 1.074 9.367 8.667 1.0588 -0.8849 1.6247 15730TIP3 OH2 1812 11.505 4.408 10.411 -0.3556 0.6554 -0.2114 15730TIP3 H1 1813 11.572 4.344 10.388 -0.6013 -0.1637 1.2306 15730TIP3 H2 1814 11.424 4.371 10.377 -0.4987 0.1628 0.6283 15731TIP3 OH2 1815 6.123 6.533 15.054 0.2460 0.3838 0.6354 15731TIP3 H1 1816 6.157 6.506 14.968 -0.9709 0.8501 -0.0070 15731TIP3 H2 1817 6.089 6.621 15.040 -0.5701 0.2113 1.4397 15732TIP3 OH2 1818 8.065 5.014 9.588 0.1701 -0.2639 0.0706 15732TIP3 H1 1819 8.160 5.003 9.578 0.4574 -1.4457 3.0381 15732TIP3 H2 1820 8.056 5.087 9.649 -0.9702 0.8827 -1.3816 15733TIP3 OH2 1821 3.965 0.761 7.914 0.6032 0.0208 -0.2819 15733TIP3 H1 1822 3.939 0.699 7.846 0.4855 0.6083 -0.7805 15733TIP3 H2 1823 4.015 0.828 7.868 0.2519 0.5979 0.1617 15734TIP3 OH2 1824 3.036 9.610 13.801 -0.2272 0.2702 -0.0154 15734TIP3 H1 1825 3.026 9.573 13.889 -0.0604 2.5007 1.0135 15734TIP3 H2 1826 3.123 9.580 13.772 1.1247 2.0215 1.9424 15735TIP3 OH2 1827 9.901 2.109 11.190 0.5538 0.1123 0.3151 15735TIP3 H1 1828 9.978 2.149 11.150 3.2324 -3.3119 1.5284 15735TIP3 H2 1829 9.871 2.045 11.125 1.5828 -1.6416 1.4637 15736TIP3 OH2 1830 6.913 2.405 13.202 0.1065 0.3009 0.4851 15736TIP3 H1 1831 6.897 2.359 13.284 -1.9110 -1.4473 -0.7863 15736TIP3 H2 1832 6.833 2.454 13.185 1.2379 2.2658 0.4637 15737TIP3 OH2 1833 6.648 1.695 11.941 -0.5380 0.0380 0.0652 15737TIP3 H1 1834 6.628 1.608 11.907 -1.1454 0.6090 -1.0792 15737TIP3 H2 1835 6.571 1.748 11.920 0.4950 1.2764 -0.8025 15738TIP3 OH2 1836 6.380 5.082 13.935 0.5246 -0.1427 -0.3264 15738TIP3 H1 1837 6.468 5.101 13.902 -0.3911 4.4154 -0.6945 15738TIP3 H2 1838 6.390 5.085 14.030 0.6138 1.8317 -0.3573 15739TIP3 OH2 1839 3.221 1.050 10.412 0.2287 0.2720 0.4639 15739TIP3 H1 1840 3.178 0.995 10.347 -2.8850 -0.0653 2.6038 15739TIP3 H2 1841 3.219 1.138 10.374 -1.9893 0.1740 0.2169 15740TIP3 OH2 1842 2.481 10.776 13.901 0.5568 0.1072 -0.1231 15740TIP3 H1 1843 2.453 10.733 13.820 -0.0704 2.4539 -1.2576 15740TIP3 H2 1844 2.576 10.772 13.898 0.5477 -2.2526 0.4968 15741TIP3 OH2 1845 10.472 10.230 13.845 -0.1441 0.2316 -0.5581 15741TIP3 H1 1846 10.398 10.227 13.783 0.5687 4.6754 -1.9746 15741TIP3 H2 1847 10.549 10.218 13.789 0.3813 -0.9804 0.3902 15742TIP3 OH2 1848 0.524 0.029 9.573 0.5991 0.5104 0.1765 15742TIP3 H1 1849 0.569 0.077 9.503 -1.9769 -0.0252 -2.0037 15742TIP3 H2 1850 0.431 0.046 9.559 -0.0890 0.1082 3.3588 15743TIP3 OH2 1851 10.633 5.916 10.070 -0.1355 -0.1478 -0.2090 15743TIP3 H1 1852 10.638 5.995 10.017 1.6639 -0.2410 -0.2433 15743TIP3 H2 1853 10.562 5.932 10.132 0.1649 1.4742 -0.2564 15744TIP3 OH2 1854 1.916 3.155 8.387 -0.1814 0.0545 0.1396 15744TIP3 H1 1855 1.921 3.160 8.482 -1.2848 0.7164 0.1867 15744TIP3 H2 1856 2.002 3.181 8.356 0.1285 0.0177 0.9575 15745TIP3 OH2 1857 2.946 3.385 9.523 -0.0450 0.2520 -0.7190 15745TIP3 H1 1858 2.869 3.329 9.512 -0.3499 0.4053 0.4627 15745TIP3 H2 1859 3.018 3.324 9.536 -0.6429 0.0432 2.3226 15746TIP3 OH2 1860 0.557 7.639 11.086 -0.1413 -0.0179 0.0492 15746TIP3 H1 1861 0.629 7.700 11.102 0.5927 -0.8719 0.0912 15746TIP3 H2 1862 0.591 7.578 11.020 -0.9453 -0.2403 -0.1744 15747TIP3 OH2 1863 9.756 0.803 9.101 0.8770 -0.3542 0.2826 15747TIP3 H1 1864 9.683 0.748 9.070 -0.5064 2.0900 -1.1138 15747TIP3 H2 1865 9.789 0.758 9.178 -1.9104 -1.7496 0.7791 15748TIP3 OH2 1866 7.383 8.236 8.011 0.0340 -0.1047 0.5689 15748TIP3 H1 1867 7.444 8.164 8.026 0.1070 0.3549 2.7246 15748TIP3 H2 1868 7.433 8.299 7.959 0.9292 -0.3610 1.0966 15749TIP3 OH2 1869 3.762 7.030 14.382 -0.2540 -0.2181 0.3601 15749TIP3 H1 1870 3.817 6.954 14.398 -0.3814 -0.3669 0.0916 15749TIP3 H2 1871 3.820 7.092 14.337 -0.1573 -0.1658 0.5574 15750TIP3 OH2 1872 3.962 0.515 10.308 -0.2749 -0.2538 -0.0959 15750TIP3 H1 1873 3.981 0.516 10.402 0.9686 -0.8810 -0.3131 15750TIP3 H2 1874 3.875 0.477 10.301 0.4278 -2.1355 0.7049 15751TIP3 OH2 1875 1.490 10.789 12.074 -0.2711 -0.3496 -1.0644 15751TIP3 H1 1876 1.554 10.733 12.028 -0.3124 -0.9696 -0.3780 15751TIP3 H2 1877 1.498 10.765 12.166 0.2434 1.3220 -0.6347 15752TIP3 OH2 1878 3.381 10.046 9.886 0.4177 -0.0734 -0.3881 15752TIP3 H1 1879 3.355 10.113 9.822 1.8375 1.3208 0.4330 15752TIP3 H2 1880 3.315 10.052 9.954 0.1639 0.0236 -0.6381 15753TIP3 OH2 1881 10.556 6.628 9.715 -0.1094 0.5272 -0.0043 15753TIP3 H1 1882 10.589 6.678 9.640 0.7985 1.0920 0.7560 15753TIP3 H2 1883 10.614 6.651 9.787 0.2791 -1.5381 0.4174 15754TIP3 OH2 1884 7.140 0.689 11.757 -0.0357 0.6599 0.1945 15754TIP3 H1 1885 7.189 0.737 11.824 -0.1743 0.6876 0.2755 15754TIP3 H2 1886 7.073 0.751 11.728 0.0908 0.6850 -0.0457 15755TIP3 OH2 1887 11.480 1.669 10.555 -0.2646 0.3173 -0.3532 15755TIP3 H1 1888 11.409 1.709 10.503 -0.8513 -2.2389 -1.6885 15755TIP3 H2 1889 11.530 1.618 10.491 -1.2688 -3.3443 1.5178 15756TIP3 OH2 1890 0.994 10.942 7.742 -0.4058 -0.2370 -0.2495 15756TIP3 H1 1891 0.919 10.990 7.778 0.3522 -0.1779 1.3500 15756TIP3 H2 1892 1.067 11.003 7.750 0.8646 -1.9192 3.0109 15757TIP3 OH2 1893 5.264 3.199 10.356 0.2689 0.1051 -0.3577 15757TIP3 H1 1894 5.327 3.260 10.395 0.2042 -0.0017 -0.0829 15757TIP3 H2 1895 5.310 3.161 10.281 -0.2445 1.6882 -1.5309 15758TIP3 OH2 1896 2.693 8.051 9.356 -0.0657 -0.7053 -0.4465 15758TIP3 H1 1897 2.686 7.956 9.351 0.5320 -0.7023 -1.3520 15758TIP3 H2 1898 2.612 8.083 9.315 -1.1109 -0.8143 1.4118 15759TIP3 OH2 1899 9.695 8.838 14.485 -0.4438 -0.0554 0.3073 15759TIP3 H1 1900 9.717 8.772 14.551 -0.9215 -1.9482 -1.3347 15759TIP3 H2 1901 9.772 8.841 14.428 -1.0316 -0.3818 -0.5256 15760TIP3 OH2 1902 8.248 7.611 12.206 0.0671 -0.2559 0.2803 15760TIP3 H1 1903 8.237 7.705 12.195 0.2830 -0.2974 -0.2866 15760TIP3 H2 1904 8.202 7.572 12.132 0.6880 -0.5657 0.0497 15761TIP3 OH2 1905 10.075 5.501 8.345 -0.3308 0.1792 -0.2537 15761TIP3 H1 1906 10.051 5.557 8.419 0.5505 -0.9383 0.9326 15761TIP3 H2 1907 9.995 5.455 8.322 -0.5943 0.4708 0.0625 15762TIP3 OH2 1908 10.843 9.418 8.561 0.5497 -0.4725 0.1659 15762TIP3 H1 1909 10.793 9.498 8.580 0.0396 -0.3227 -1.6236 15762TIP3 H2 1910 10.793 9.374 8.492 1.6339 -1.5575 0.0416 15763TIP3 OH2 1911 2.635 4.344 8.256 -0.0402 0.2062 -0.1175 15763TIP3 H1 1912 2.691 4.294 8.315 -1.2164 -1.2596 -0.1705 15763TIP3 H2 1913 2.562 4.373 8.311 -1.0357 -0.9881 -0.7564 15764TIP3 OH2 1914 4.656 2.399 13.569 0.0476 -0.5883 0.1968 15764TIP3 H1 1915 4.706 2.398 13.488 0.9827 0.2490 0.7457 15764TIP3 H2 1916 4.591 2.468 13.556 0.4206 -0.2169 0.2848 15765TIP3 OH2 1917 6.555 1.090 11.789 -0.0270 -0.3568 0.2750 15765TIP3 H1 1918 6.511 1.033 11.852 0.5756 -0.3857 0.6878 15765TIP3 H2 1919 6.562 1.174 11.833 0.4147 -0.3814 0.2646 15766TIP3 OH2 1920 6.049 0.679 8.187 0.2732 0.3625 -0.6141 15766TIP3 H1 1921 6.052 0.600 8.134 -1.2119 -0.0511 -0.1254 15766TIP3 H2 1922 5.956 0.690 8.209 0.5418 1.8444 -0.0797 15767TIP3 OH2 1923 10.996 4.509 14.521 0.1609 -0.4159 0.1859 15767TIP3 H1 1924 10.952 4.560 14.590 2.0431 2.5056 -0.5936 15767TIP3 H2 1925 11.077 4.479 14.562 -0.0063 -1.0910 0.0299 15768TIP3 OH2 1926 0.116 1.006 9.519 0.3825 -0.5545 -0.1630 15768TIP3 H1 1927 0.022 1.001 9.538 0.1544 -0.4479 -1.2070 15768TIP3 H2 1928 0.157 1.009 9.605 -0.5836 -0.3521 0.3128 15769TIP3 OH2 1929 6.430 0.744 9.020 0.3527 0.6040 0.2139 15769TIP3 H1 1930 6.420 0.827 8.974 -0.7611 0.1979 -0.3194 15769TIP3 H2 1931 6.358 0.690 8.987 0.6985 -0.3637 1.0018 15770TIP3 OH2 1932 5.182 5.202 9.577 0.1369 0.0120 -0.0544 15770TIP3 H1 1933 5.260 5.146 9.576 0.0397 -0.1728 -2.1565 15770TIP3 H2 1934 5.110 5.143 9.601 0.2869 -0.3798 -0.5620 15771TIP3 OH2 1935 9.546 0.343 7.280 -0.0547 -0.3812 0.0706 15771TIP3 H1 1936 9.490 0.334 7.203 1.2444 0.2418 -0.9808 15771TIP3 H2 1937 9.533 0.261 7.329 -0.4753 -1.0313 -1.0919 15772TIP3 OH2 1938 10.820 1.102 9.704 -0.0888 -0.0368 -0.3049 15772TIP3 H1 1939 10.753 1.113 9.772 -0.5507 0.7862 -0.8761 15772TIP3 H2 1940 10.877 1.033 9.738 -1.4827 -1.0956 -0.0059 15773TIP3 OH2 1941 7.140 8.496 9.312 -0.0475 -1.0067 -0.4592 15773TIP3 H1 1942 7.235 8.487 9.303 0.0617 -1.3812 0.8558 15773TIP3 H2 1943 7.112 8.532 9.228 1.0761 -2.1649 -1.3833 15774TIP3 OH2 1944 0.650 9.623 11.874 -0.0782 -0.0429 -0.2749 15774TIP3 H1 1945 0.665 9.529 11.873 -1.3229 -0.3486 -3.4318 15774TIP3 H2 1946 0.557 9.633 11.853 0.1184 1.8801 -0.4283 15775TIP3 OH2 1947 5.557 3.212 9.833 -0.2453 0.3093 0.5197 15775TIP3 H1 1948 5.513 3.267 9.897 -0.3528 1.2821 -0.3621 15775TIP3 H2 1949 5.492 3.200 9.763 -0.0737 -0.5876 0.5038 15776TIP3 OH2 1950 1.735 8.837 8.630 -0.3589 0.3347 0.2308 15776TIP3 H1 1951 1.793 8.842 8.706 -1.4232 0.1106 1.0888 15776TIP3 H2 1952 1.762 8.909 8.574 1.7770 -0.7049 -0.1707 15777TIP3 OH2 1953 8.171 6.178 10.653 0.9069 -0.4546 -0.5260 15777TIP3 H1 1954 8.206 6.108 10.597 -0.2399 -0.6118 -1.0685 15777TIP3 H2 1955 8.090 6.142 10.689 0.3357 0.5731 -0.7525 15778TIP3 OH2 1956 10.668 8.287 8.275 -0.4699 -0.0577 -0.2638 15778TIP3 H1 1957 10.749 8.305 8.324 -1.3480 0.6998 0.9594 15778TIP3 H2 1958 10.684 8.325 8.189 0.0319 1.2075 0.3577 15779TIP3 OH2 1959 6.248 3.733 12.522 0.2691 -0.1369 -0.7005 15779TIP3 H1 1960 6.266 3.660 12.463 -1.3157 -1.0698 -0.0857 15779TIP3 H2 1961 6.188 3.697 12.587 -0.1073 1.5773 -0.0508 15780TIP3 OH2 1962 3.641 11.216 9.897 0.0050 -0.6068 -0.1047 15780TIP3 H1 1963 3.624 11.288 9.837 -0.3771 1.0905 1.9446 15780TIP3 H2 1964 3.735 11.201 9.892 0.1693 0.4157 -0.1260 15781TIP3 OH2 1965 0.499 10.853 9.223 -0.6358 0.3817 0.6868 15781TIP3 H1 1966 0.567 10.920 9.234 -1.1503 1.0011 0.2098 15781TIP3 H2 1967 0.476 10.827 9.312 0.4079 -0.0328 0.8512 15782TIP3 OH2 1968 4.126 6.228 13.120 0.1078 -0.3378 0.3593 15782TIP3 H1 1969 4.050 6.202 13.171 -0.5999 2.0016 0.6290 15782TIP3 H2 1970 4.194 6.246 13.185 0.0744 -0.0045 0.3059 15783TIP3 OH2 1971 9.292 10.184 7.375 -0.3957 -0.4746 0.3414 15783TIP3 H1 1972 9.279 10.273 7.407 0.3436 0.0842 -0.8102 15783TIP3 H2 1973 9.206 10.155 7.345 -0.2815 0.6467 -1.1482 15784TIP3 OH2 1974 6.124 6.691 12.983 -0.3750 -0.1249 0.2813 15784TIP3 H1 1975 6.042 6.723 12.943 1.2088 1.5915 -1.8543 15784TIP3 H2 1976 6.192 6.744 12.943 2.1303 -3.4045 -0.2166 15785TIP3 OH2 1977 10.049 6.152 14.242 -0.1661 -0.0173 -0.1777 15785TIP3 H1 1978 10.034 6.246 14.255 0.0181 -0.0806 0.5199 15785TIP3 H2 1979 10.143 6.141 14.253 -0.1676 -0.2604 -0.4080 15786TIP3 OH2 1980 3.574 2.099 11.381 -0.4058 -0.3243 -0.2070 15786TIP3 H1 1981 3.540 2.037 11.316 0.2688 -0.6350 -0.2710 15786TIP3 H2 1982 3.572 2.184 11.336 1.0994 -0.7027 -1.0466 15787TIP3 OH2 1983 3.345 7.949 10.311 0.0860 -0.1100 -0.1490 15787TIP3 H1 1984 3.378 7.944 10.401 1.0566 -0.6070 -0.5177 15787TIP3 H2 1985 3.423 7.944 10.256 -0.6400 -3.2700 -1.1210 15788TIP3 OH2 1986 8.056 8.513 13.916 -0.0665 -0.7013 -0.4635 15788TIP3 H1 1987 8.102 8.452 13.858 2.5671 -0.1170 0.8546 15788TIP3 H2 1988 8.121 8.538 13.982 -1.5539 2.1660 0.1045 15789TIP3 OH2 1989 4.906 10.492 11.088 -0.5397 0.3597 -0.1686 15789TIP3 H1 1990 4.813 10.472 11.076 -1.1186 1.1896 2.4139 15789TIP3 H2 1991 4.930 10.448 11.170 0.6962 2.0785 0.4538 15790TIP3 OH2 1992 5.896 2.950 14.647 0.0621 -0.6189 -0.1379 15790TIP3 H1 1993 5.952 2.971 14.572 -1.6817 1.0527 -1.0459 15790TIP3 H2 1994 5.825 2.897 14.611 -1.1899 0.8051 0.1292 15791TIP3 OH2 1995 6.835 8.674 7.603 -0.0789 -0.2424 -0.1517 15791TIP3 H1 1996 6.755 8.663 7.551 -0.9444 2.8763 0.2973 15791TIP3 H2 1997 6.810 8.647 7.691 -0.0897 -0.9276 -0.3596 15792TIP3 OH2 1998 9.011 11.466 7.323 0.6316 0.2471 -0.0900 15792TIP3 H1 1999 9.096 11.511 7.327 0.6684 0.1138 0.7358 15792TIP3 H2 2000 9.020 11.404 7.250 1.8519 -0.9733 1.0386 15793TIP3 OH2 2001 4.083 3.414 11.265 -0.6514 0.2681 0.7299 15793TIP3 H1 2002 4.091 3.491 11.209 -1.1172 0.4957 0.9776 15793TIP3 H2 2003 4.018 3.438 11.330 -2.2713 -1.0248 -0.3351 15794TIP3 OH2 2004 5.673 6.008 13.228 -0.5722 -0.3295 -0.0736 15794TIP3 H1 2005 5.629 5.923 13.216 -2.2211 0.3569 0.7619 15794TIP3 H2 2006 5.743 5.990 13.290 -2.3478 -0.6873 1.9386 15795TIP3 OH2 2007 9.276 0.991 8.765 -0.2948 0.1684 0.1347 15795TIP3 H1 2008 9.363 0.975 8.802 0.9361 0.6460 -2.3190 15795TIP3 H2 2009 9.259 0.913 8.711 -1.7447 -0.2389 1.1250 15796TIP3 OH2 2010 3.484 10.792 13.465 -0.3727 -0.0792 0.4902 15796TIP3 H1 2011 3.520 10.825 13.383 -1.0453 0.7493 0.5160 15796TIP3 H2 2012 3.453 10.870 13.511 -1.0167 -0.6429 1.0363 15797TIP3 OH2 2013 11.277 11.039 9.172 -0.0440 0.3367 -0.3021 15797TIP3 H1 2014 11.339 11.093 9.124 -0.8111 1.1253 -0.4275 15797TIP3 H2 2015 11.285 11.067 9.263 1.0406 -0.8021 -0.0167 15798TIP3 OH2 2016 8.253 3.098 11.589 0.1313 -0.5113 -0.5558 15798TIP3 H1 2017 8.253 3.161 11.661 0.7801 -0.0982 -0.9145 15798TIP3 H2 2018 8.299 3.022 11.624 0.7624 -0.1753 -0.6468 15799TIP3 OH2 2019 2.288 8.775 0.855 -0.1588 0.1157 -0.0582 15799TIP3 H1 2020 2.246 8.729 0.783 0.4542 1.7976 -1.5483 15799TIP3 H2 2021 2.215 8.809 0.907 -0.6018 -1.2461 0.2635 15800TIP3 OH2 2022 10.766 11.336 12.930 0.2269 1.0859 -0.6738 15800TIP3 H1 2023 10.741 11.348 12.838 0.2591 2.6499 -0.4962 15800TIP3 H2 2024 10.838 11.398 12.943 1.0449 0.0022 0.0937 15801TIP3 OH2 2025 4.431 4.350 12.596 0.1753 -0.3555 0.0018 15801TIP3 H1 2026 4.419 4.387 12.683 -0.0490 -1.0831 0.2928 15801TIP3 H2 2027 4.408 4.257 12.606 -0.6536 -0.2794 -1.0169 15802TIP3 OH2 2028 1.978 10.625 12.706 0.2609 -0.0094 -0.0876 15802TIP3 H1 2029 2.006 10.545 12.661 -2.2036 0.3549 -2.4650 15802TIP3 H2 2030 2.020 10.696 12.658 -1.7795 0.3407 -1.4741 15803TIP3 OH2 2031 4.444 0.696 8.070 -0.4356 0.1778 -0.0355 15803TIP3 H1 2032 4.513 0.649 8.023 1.2234 2.5892 -0.1838 15803TIP3 H2 2033 4.467 0.684 8.162 0.6397 1.4847 -0.0932 15804TIP3 OH2 2034 9.813 8.422 12.142 -0.2746 0.0974 0.0082 15804TIP3 H1 2035 9.725 8.440 12.109 -0.3080 -0.0690 0.0031 15804TIP3 H2 2036 9.824 8.484 12.215 0.7944 2.2980 -1.9138 15805TIP3 OH2 2037 11.570 7.652 19.172 -0.1349 -0.0407 0.3169 15805TIP3 H1 2038 11.529 7.711 19.236 -1.2059 -0.8688 0.4125 15805TIP3 H2 2039 11.586 7.708 19.096 -1.6658 0.2789 0.1914 15806TIP3 OH2 2040 6.344 7.457 11.646 0.3793 -0.2503 -0.3901 15806TIP3 H1 2041 6.412 7.452 11.579 -1.0872 0.3128 -2.0192 15806TIP3 H2 2042 6.288 7.530 11.617 0.2299 0.6895 2.0154 15807TIP3 OH2 2043 3.028 10.281 12.031 0.0479 -0.3016 -0.1929 15807TIP3 H1 2044 3.029 10.271 11.936 -0.0928 0.1685 -0.2430 15807TIP3 H2 2045 2.935 10.282 12.055 0.0848 -0.6193 -0.0290 15808TIP3 OH2 2046 6.008 2.643 13.103 0.2139 0.2116 -0.0503 15808TIP3 H1 2047 5.922 2.629 13.064 -0.2269 -0.4563 1.1244 15808TIP3 H2 2048 6.062 2.675 13.030 -0.5121 -1.1661 -1.2558 15809TIP3 OH2 2049 9.084 4.253 7.630 -0.5938 -0.1058 0.7352 15809TIP3 H1 2050 9.123 4.195 7.565 0.2250 2.7298 -1.5180 15809TIP3 H2 2051 9.057 4.330 7.580 -0.8061 1.8381 3.6228 15810TIP3 OH2 2052 9.034 9.733 8.417 -0.7838 0.0157 0.0422 15810TIP3 H1 2053 9.121 9.771 8.424 -1.4623 1.7645 -0.4420 15810TIP3 H2 2054 8.998 9.741 8.505 -0.6505 -0.2238 0.1202 15811TIP3 OH2 2055 4.958 1.016 7.194 -0.3732 -0.3003 0.3131 15811TIP3 H1 2056 4.901 0.941 7.178 1.0917 -1.3370 -0.2792 15811TIP3 H2 2057 4.906 1.092 7.168 -2.1809 -1.0059 1.6719 15812TIP3 OH2 2058 0.951 2.629 10.991 -0.0741 -0.0809 0.2990 15812TIP3 H1 2059 0.928 2.635 11.084 0.7463 -1.7438 0.6373 15812TIP3 H2 2060 0.969 2.536 10.976 2.3695 0.5107 -0.8941 15813TIP3 OH2 2061 5.063 8.968 8.876 0.1823 -0.1830 -0.0485 15813TIP3 H1 2062 5.094 9.056 8.855 -1.7447 0.4190 -0.5370 15813TIP3 H2 2063 5.033 8.975 8.967 2.6989 -1.1595 0.9629 15814TIP3 OH2 2064 7.487 10.225 14.761 -0.4250 0.4351 0.2788 15814TIP3 H1 2065 7.580 10.237 14.780 -0.3618 -0.1590 0.3429 15814TIP3 H2 2066 7.482 10.141 14.715 -0.8671 0.7097 -0.1855 15815TIP3 OH2 2067 3.991 8.428 2.337 0.0075 -0.2219 0.3733 15815TIP3 H1 2068 3.960 8.514 2.366 -0.8046 0.1824 -1.5473 15815TIP3 H2 2069 4.084 8.440 2.318 -0.2003 0.3462 -0.2878 15816TIP3 OH2 2070 0.670 2.263 13.682 0.1349 -0.5737 -0.2948 15816TIP3 H1 2071 0.692 2.251 13.590 -0.0266 1.1412 -0.5780 15816TIP3 H2 2072 0.612 2.339 13.684 -0.1702 -0.8041 1.1903 15817TIP3 OH2 2073 8.984 3.459 13.758 0.1164 -0.4599 0.4820 15817TIP3 H1 2074 8.904 3.408 13.752 0.1732 -0.7127 1.6787 15817TIP3 H2 2075 8.958 3.540 13.803 0.3583 -0.1420 0.0654 15818TIP3 OH2 2076 8.245 0.251 9.657 0.3536 -0.2250 0.5532 15818TIP3 H1 2077 8.235 0.264 9.563 0.9860 0.8008 0.6214 15818TIP3 H2 2078 8.156 0.262 9.692 0.2144 -0.0176 0.1489 15819TIP3 OH2 2079 6.712 7.555 13.661 0.4473 0.2681 -0.0029 15819TIP3 H1 2080 6.721 7.634 13.608 0.5088 -1.6022 -3.0250 15819TIP3 H2 2081 6.675 7.490 13.601 3.2645 -2.8836 1.3022 15820TIP3 OH2 2082 1.860 9.508 8.607 0.1567 0.3094 -0.3457 15820TIP3 H1 2083 1.879 9.566 8.680 0.6780 -0.0493 -0.1914 15820TIP3 H2 2084 1.918 9.433 8.619 -2.1796 -1.4364 0.8051 15821TIP3 OH2 2085 7.019 10.037 13.193 -0.0742 0.6647 -0.0734 15821TIP3 H1 2086 6.944 9.980 13.178 0.7647 -0.2668 -0.8133 15821TIP3 H2 2087 7.082 9.983 13.241 1.3164 0.4599 -2.0372 15822TIP3 OH2 2088 2.162 7.155 9.557 0.4168 0.2057 -0.2471 15822TIP3 H1 2089 2.172 7.116 9.644 0.5558 0.4519 -0.1528 15822TIP3 H2 2090 2.069 7.146 9.537 0.1240 1.4227 0.5270 15823TIP3 OH2 2091 8.179 4.033 12.670 0.6076 0.0559 -0.1617 15823TIP3 H1 2092 8.228 3.976 12.729 -1.2598 -3.1767 -1.4641 15823TIP3 H2 2093 8.225 4.027 12.587 1.6746 2.4046 0.1822 15824TIP3 OH2 2094 5.690 3.428 10.927 -0.7241 -0.4058 0.2349 15824TIP3 H1 2095 5.665 3.513 10.962 0.7451 0.8127 -1.4688 15824TIP3 H2 2096 5.782 3.419 10.951 -0.2970 -0.5364 -1.3159 15825TIP3 OH2 2097 7.008 8.385 15.185 0.2515 0.0832 -0.1489 15825TIP3 H1 2098 7.047 8.298 15.196 2.1446 1.0457 1.1614 15825TIP3 H2 2099 7.071 8.434 15.132 -0.6449 0.7872 -0.5979 15826TIP3 OH2 2100 3.694 10.952 10.648 -0.6543 0.1084 0.2254 15826TIP3 H1 2101 3.732 10.864 10.646 -2.8119 -0.8823 -0.9715 15826TIP3 H2 2102 3.634 10.953 10.574 -0.7601 2.5888 0.2846 15827TIP3 OH2 2103 4.577 5.842 8.926 0.1505 0.3408 -0.5601 15827TIP3 H1 2104 4.492 5.869 8.960 -0.5512 -1.8546 -0.3999 15827TIP3 H2 2105 4.588 5.752 8.958 2.3328 0.4204 -0.9620 15828TIP3 OH2 2106 4.253 7.594 13.943 0.0717 0.2377 -0.6913 15828TIP3 H1 2107 4.260 7.498 13.945 -1.3325 0.0999 -1.3565 15828TIP3 H2 2108 4.314 7.621 13.875 1.6334 -0.0230 0.5353 15829TIP3 OH2 2109 0.341 3.963 8.019 -0.1759 -0.7901 0.2153 15829TIP3 H1 2110 0.392 3.968 8.100 -0.4055 0.3083 0.3099 15829TIP3 H2 2111 0.406 3.978 7.950 -0.0654 -1.2261 0.2226 15830TIP3 OH2 2112 9.501 5.615 8.579 -0.1225 -0.8063 -0.1632 15830TIP3 H1 2113 9.487 5.642 8.670 -0.3827 0.6926 -0.6165 15830TIP3 H2 2114 9.552 5.686 8.540 0.5351 -1.7217 -1.0451 15831TIP3 OH2 2115 1.637 4.767 12.610 -0.1414 0.8954 0.0657 15831TIP3 H1 2116 1.630 4.856 12.574 -0.0528 0.7540 -0.3119 15831TIP3 H2 2117 1.613 4.776 12.702 2.2796 1.7378 0.6860 15832TIP3 OH2 2118 7.247 6.753 13.253 0.4033 -0.1892 -0.3558 15832TIP3 H1 2119 7.251 6.697 13.331 -0.1959 0.6691 0.3069 15832TIP3 H2 2120 7.164 6.730 13.212 0.6365 -0.5139 -0.6544 15833TIP3 OH2 2121 2.430 5.025 11.738 0.7474 -0.4852 -0.1658 15833TIP3 H1 2122 2.417 4.982 11.822 0.9623 0.4301 0.3468 15833TIP3 H2 2123 2.507 4.981 11.701 -0.5760 -2.3317 -0.8610 15834TIP3 OH2 2124 7.663 11.124 9.181 -0.7828 0.2799 -0.1214 15834TIP3 H1 2125 7.752 11.159 9.175 -0.6517 0.5902 2.5594 15834TIP3 H2 2126 7.670 11.037 9.141 0.6960 0.3312 -0.0466 15835TIP3 OH2 2127 -0.018 11.380 14.946 -0.1681 -0.5611 0.3888 15835TIP3 H1 2128 0.018 11.458 14.903 -1.2914 -0.5007 -0.5058 15835TIP3 H2 2129 0.055 11.345 14.997 0.5082 0.7795 0.4017 15836TIP3 OH2 2130 8.471 7.913 7.192 -0.0148 0.1158 -0.4367 15836TIP3 H1 2131 8.551 7.966 7.192 -0.2192 0.4377 0.0099 15836TIP3 H2 2132 8.403 7.974 7.163 -0.0551 -0.2302 -1.0752 15837TIP3 OH2 2133 5.530 3.594 7.802 -0.1010 0.5038 -0.5736 15837TIP3 H1 2134 5.540 3.685 7.776 -0.6602 0.3674 -1.2828 15837TIP3 H2 2135 5.589 3.584 7.877 1.4884 0.9237 -1.7266 15838TIP3 OH2 2136 0.576 0.752 9.099 0.4391 -0.0678 0.7544 15838TIP3 H1 2137 0.540 0.824 9.151 0.5584 -0.7074 1.7547 15838TIP3 H2 2138 0.670 0.770 9.093 0.2898 0.5109 -0.0887 15839TIP3 OH2 2139 3.144 3.888 10.399 -0.3196 -0.4181 -0.1528 15839TIP3 H1 2140 3.217 3.945 10.425 0.4867 -1.9844 1.1543 15839TIP3 H2 2141 3.186 3.809 10.365 -1.4098 -0.9807 -0.2391 15840TIP3 OH2 2142 9.065 11.293 11.422 -0.3005 -0.4155 0.3040 15840TIP3 H1 2143 9.039 11.264 11.334 -1.6913 1.5549 -0.0130 15840TIP3 H2 2144 9.083 11.212 11.470 -0.8517 -1.6028 -1.3832 15841TIP3 OH2 2145 0.300 8.553 13.350 0.1087 -0.2484 0.1317 15841TIP3 H1 2146 0.232 8.569 13.285 0.3685 0.7067 0.0741 15841TIP3 H2 2147 0.370 8.614 13.327 0.9606 -1.1553 0.2380 15842TIP3 OH2 2148 10.639 7.449 10.424 -0.2466 0.5544 0.5856 15842TIP3 H1 2149 10.684 7.375 10.383 -0.3353 0.5795 0.4433 15842TIP3 H2 2150 10.702 7.483 10.488 -0.1799 0.3982 0.6023 15843TIP3 OH2 2151 4.649 10.858 12.243 0.3968 0.3127 -0.1115 15843TIP3 H1 2152 4.642 10.771 12.204 -0.9694 0.6553 -0.6851 15843TIP3 H2 2153 4.633 10.919 12.170 -0.4257 1.0013 0.6186 15844TIP3 OH2 2154 7.286 1.299 10.731 -0.4002 0.3518 -0.4526 15844TIP3 H1 2155 7.353 1.367 10.738 -0.4512 0.4211 -0.6236 15844TIP3 H2 2156 7.298 1.245 10.810 1.5369 -1.1537 -1.6619 15845TIP3 OH2 2157 2.058 2.133 6.879 -0.0505 0.3730 0.4955 15845TIP3 H1 2158 2.121 2.160 6.946 -1.3352 0.8803 1.5335 15845TIP3 H2 2159 2.055 2.207 6.819 0.0533 0.5101 0.6578 15846TIP3 OH2 2160 2.489 1.341 11.290 -0.0403 0.4559 -0.0442 15846TIP3 H1 2161 2.560 1.289 11.252 -0.7651 -1.1877 0.7695 15846TIP3 H2 2162 2.515 1.352 11.382 -0.7826 -0.0945 0.2413 15847TIP3 OH2 2163 5.850 11.011 12.619 -0.2463 -0.3086 -0.1298 15847TIP3 H1 2164 5.869 11.083 12.678 0.2901 -1.5170 1.2333 15847TIP3 H2 2165 5.918 10.946 12.638 -1.3841 -1.6457 -0.4773 15848TIP3 OH2 2166 3.501 9.078 13.670 0.1772 0.1509 0.5018 15848TIP3 H1 2167 3.487 8.983 13.672 -1.4201 0.2819 -1.3577 15848TIP3 H2 2168 3.414 9.115 13.685 0.4111 1.2700 -0.7362 15849TIP3 OH2 2169 3.406 2.197 11.982 0.2256 -0.4977 0.3505 15849TIP3 H1 2170 3.487 2.239 12.011 -0.9417 0.9224 1.8070 15849TIP3 H2 2171 3.378 2.249 11.907 0.7474 -1.1154 -0.2814 15850TIP3 OH2 2172 8.200 0.444 12.690 0.3612 -0.6624 0.0204 15850TIP3 H1 2173 8.120 0.453 12.639 0.8981 -2.7109 -1.2750 15850TIP3 H2 2174 8.265 0.413 12.628 1.7932 -0.5399 1.3800 15851TIP3 OH2 2175 5.396 5.041 9.590 -0.0645 0.7577 0.2408 15851TIP3 H1 2176 5.481 5.072 9.558 0.2368 1.3160 1.5306 15851TIP3 H2 2177 5.405 5.040 9.685 -2.1399 2.7456 0.5302 15852TIP3 OH2 2178 6.994 5.906 13.439 0.1417 -0.0745 0.2912 15852TIP3 H1 2179 6.992 5.921 13.533 1.0482 -1.1587 0.5064 15852TIP3 H2 2180 6.920 5.956 13.405 -1.1055 -0.8585 1.7439 15853TIP3 OH2 2181 1.231 0.393 9.213 -0.2232 0.1210 -0.1561 15853TIP3 H1 2182 1.210 0.367 9.303 -0.9156 1.0896 -0.0183 15853TIP3 H2 2183 1.166 0.459 9.191 -0.2162 -0.2652 -1.4699 15854TIP3 OH2 2184 11.354 7.044 14.722 -0.1829 -0.3778 0.5268 15854TIP3 H1 2185 11.424 7.023 14.784 -0.8279 -0.3424 1.2951 15854TIP3 H2 2186 11.278 6.998 14.756 -0.9254 0.8710 0.6434 15855TIP3 OH2 2187 3.178 5.884 8.693 -0.2421 -0.0470 0.1574 15855TIP3 H1 2188 3.269 5.865 8.712 -0.5407 -2.2324 -0.3080 15855TIP3 H2 2189 3.158 5.963 8.743 1.7460 0.1721 0.6592 15856TIP3 OH2 2190 6.305 8.582 9.216 -0.7475 0.3277 -0.2627 15856TIP3 H1 2191 6.314 8.493 9.181 1.5026 0.3942 0.0000 15856TIP3 H2 2192 6.217 8.609 9.191 -1.0369 -1.5173 -1.4164 15857TIP3 OH2 2193 -0.004 0.482 14.012 0.4768 0.4671 -0.6129 15857TIP3 H1 2194 0.031 0.507 13.927 -1.3702 -1.2534 -1.9741 15857TIP3 H2 2195 -0.007 0.386 14.009 -1.3598 0.4474 0.6392 15858TIP3 OH2 2196 9.797 4.989 12.042 -0.0117 0.1311 0.7092 15858TIP3 H1 2197 9.829 4.930 11.974 -1.4658 -0.3578 0.4163 15858TIP3 H2 2198 9.871 5.001 12.101 0.5057 -1.4662 0.4120 15859TIP3 OH2 2199 4.239 0.520 7.933 -0.1206 0.0379 -0.1997 15859TIP3 H1 2200 4.314 0.568 7.970 1.1311 -2.9122 1.3882 15859TIP3 H2 2201 4.180 0.508 8.007 0.0217 -1.5693 -0.3173 15860TIP3 OH2 2202 0.329 5.519 14.039 0.1186 -0.4386 1.0282 15860TIP3 H1 2203 0.270 5.444 14.047 -0.1541 -0.5760 -1.4404 15860TIP3 H2 2204 0.380 5.501 13.959 0.0088 1.9965 0.3159 15861TIP3 OH2 2205 3.283 1.340 8.489 0.9329 0.0387 -0.0842 15861TIP3 H1 2206 3.344 1.317 8.558 0.7164 -2.0427 -0.5371 15861TIP3 H2 2207 3.197 1.315 8.523 0.4977 1.4121 -0.1059 15862TIP3 OH2 2208 3.375 0.187 13.414 0.1635 -0.4051 -0.8444 15862TIP3 H1 2209 3.434 0.175 13.488 -0.7703 -0.6068 -0.1086 15862TIP3 H2 2210 3.367 0.100 13.375 -0.9430 -0.7442 0.0841 15863TIP3 OH2 2211 3.865 11.573 9.024 -0.3266 -0.2868 0.4622 15863TIP3 H1 2212 3.794 11.515 8.997 0.9882 -2.0943 0.7006 15863TIP3 H2 2213 3.824 11.636 9.083 -1.6039 -1.7652 1.2148 15864TIP3 OH2 2214 6.511 4.414 8.280 -0.0298 -0.1498 0.8291 15864TIP3 H1 2215 6.568 4.405 8.204 0.2737 -0.6766 1.1111 15864TIP3 H2 2216 6.429 4.450 8.245 0.0904 -0.4342 0.2502 15865TIP3 OH2 2217 8.414 1.324 11.817 0.1091 -0.2057 0.0871 15865TIP3 H1 2218 8.469 1.367 11.751 -0.5370 1.5621 0.6430 15865TIP3 H2 2219 8.359 1.265 11.767 0.7002 -0.0522 -0.7769 15866TIP3 OH2 2220 7.256 3.735 10.848 -0.2452 1.2171 0.1670 15866TIP3 H1 2221 7.309 3.793 10.793 -2.5284 1.5307 -1.8846 15866TIP3 H2 2222 7.228 3.790 10.921 -0.6818 2.1083 -0.6550 15867TIP3 OH2 2223 0.145 2.411 12.629 -0.2911 0.1235 0.0985 15867TIP3 H1 2224 0.220 2.371 12.585 -0.5693 -0.0592 -0.2095 15867TIP3 H2 2225 0.183 2.455 12.706 -0.0987 -1.6496 1.0799 15868TIP3 OH2 2226 8.605 6.039 11.822 0.9135 0.1647 -0.0145 15868TIP3 H1 2227 8.611 5.943 11.821 1.6729 0.1707 1.5590 15868TIP3 H2 2228 8.536 6.059 11.759 -0.2794 -1.5088 0.6914 15869TIP3 OH2 2229 5.240 0.667 7.320 0.4022 -0.1273 -0.1809 15869TIP3 H1 2230 5.317 0.665 7.377 1.0322 -1.5157 -1.0268 15869TIP3 H2 2231 5.256 0.598 7.255 -1.6596 -0.6203 -0.2468 15870TIP3 OH2 2232 6.445 1.107 8.630 0.0745 -0.2961 0.1727 15870TIP3 H1 2233 6.406 1.167 8.566 0.1170 0.8088 1.1556 15870TIP3 H2 2234 6.508 1.056 8.579 -0.9194 -0.4380 -0.9457 15871TIP3 OH2 2235 6.629 5.010 12.076 0.1242 0.0396 0.3341 15871TIP3 H1 2236 6.571 5.005 12.001 0.0643 0.4629 0.3478 15871TIP3 H2 2237 6.624 4.924 12.117 -0.7632 0.1701 0.5330 15872TIP3 OH2 2238 5.584 6.819 9.640 0.2394 -0.7664 -0.2053 15872TIP3 H1 2239 5.564 6.725 9.640 3.0299 -1.5110 -2.0869 15872TIP3 H2 2240 5.628 6.833 9.556 0.1050 2.2137 0.1395 15873TIP3 OH2 2241 5.710 6.205 8.997 -0.2745 0.8868 0.5556 15873TIP3 H1 2242 5.779 6.271 8.994 -0.7098 1.3357 0.1696 15873TIP3 H2 2243 5.675 6.203 8.908 1.6234 -1.9388 -0.2733 15874TIP3 OH2 2244 6.398 9.906 12.257 0.0445 0.0805 0.2404 15874TIP3 H1 2245 6.488 9.876 12.243 0.0759 0.7091 -0.9761 15874TIP3 H2 2246 6.366 9.928 12.170 -1.5089 -0.7183 0.5809 15875TIP3 OH2 2247 0.939 9.884 14.235 -0.4208 0.0371 0.3999 15875TIP3 H1 2248 0.917 9.829 14.310 -1.4620 0.6872 0.5979 15875TIP3 H2 2249 0.978 9.963 14.273 1.3581 -0.6558 0.1045 15876TIP3 OH2 2250 10.480 10.408 11.418 -0.2003 -0.1856 -0.1874 15876TIP3 H1 2251 10.389 10.419 11.446 -0.6487 -0.6402 -1.3857 15876TIP3 H2 2252 10.497 10.485 11.363 0.4916 0.4266 0.8564 15877TIP3 OH2 2253 8.092 10.027 7.500 0.1289 0.3327 -0.0841 15877TIP3 H1 2254 8.044 9.982 7.431 -1.1520 0.5041 0.6618 15877TIP3 H2 2255 8.092 10.119 7.474 0.2693 0.2982 -0.2068 15878TIP3 OH2 2256 7.350 8.150 11.237 -0.0863 0.0220 -0.0853 15878TIP3 H1 2257 7.322 8.061 11.255 0.7144 -0.0610 0.8211 15878TIP3 H2 2258 7.426 8.164 11.294 -1.6354 2.0788 1.6827 15879TIP3 OH2 2259 6.075 10.833 12.612 -0.4578 -0.3269 -0.2942 15879TIP3 H1 2260 6.160 10.844 12.568 -0.6120 -0.6178 -0.6708 15879TIP3 H2 2261 6.091 10.764 12.677 0.3560 1.6213 1.6720 15880TIP3 OH2 2262 6.431 8.476 12.519 -0.6523 -0.0647 0.1059 15880TIP3 H1 2263 6.452 8.386 12.542 2.0442 0.5991 0.6144 15880TIP3 H2 2264 6.510 8.509 12.476 -2.3458 1.4354 -2.0633 15881TIP3 OH2 2265 0.612 10.480 8.760 0.2730 0.5775 -0.3888 15881TIP3 H1 2266 0.660 10.400 8.780 0.3152 0.9513 1.1305 15881TIP3 H2 2267 0.528 10.450 8.724 0.7103 -0.1176 -0.8424 15882TIP3 OH2 2268 11.045 4.145 14.033 -0.3136 -0.2634 0.1655 15882TIP3 H1 2269 11.109 4.076 14.053 -0.7960 -0.7588 0.0142 15882TIP3 H2 2270 10.963 4.098 14.016 -0.4099 0.2689 -0.9482 15883TIP3 OH2 2271 6.146 10.992 7.917 0.5222 -0.2749 0.4165 15883TIP3 H1 2272 6.209 10.934 7.959 0.3899 -0.5530 0.2381 15883TIP3 H2 2273 6.197 11.071 7.897 1.2561 -1.0933 -1.1633 15884TIP3 OH2 2274 6.319 10.656 10.238 -0.0085 -0.2110 -0.0670 15884TIP3 H1 2275 6.234 10.692 10.262 -0.1936 -1.2934 1.0036 15884TIP3 H2 2276 6.366 10.730 10.198 -1.8663 0.0600 -1.8641 15885TIP3 OH2 2277 5.620 7.842 9.531 0.2247 0.7801 0.2123 15885TIP3 H1 2278 5.693 7.816 9.475 -1.3217 -0.3286 -1.3804 15885TIP3 H2 2279 5.557 7.770 9.524 -1.1965 1.8667 1.2354 15886TIP3 OH2 2280 6.387 9.235 8.122 -0.6143 0.6292 0.5431 15886TIP3 H1 2281 6.407 9.329 8.114 -0.6278 0.5147 -1.0694 15886TIP3 H2 2282 6.294 9.233 8.146 -0.3424 1.0296 1.7150 15887TIP3 OH2 2283 5.578 1.878 9.567 -0.2475 -0.4347 0.0748 15887TIP3 H1 2284 5.655 1.878 9.511 -1.3479 2.3477 -1.6333 15887TIP3 H2 2285 5.520 1.812 9.529 -0.6840 0.9225 -1.7312 15888TIP3 OH2 2286 4.873 5.330 8.686 -0.0317 -0.1628 0.3585 15888TIP3 H1 2287 4.817 5.397 8.648 2.3365 1.5354 -0.3671 15888TIP3 H2 2288 4.865 5.255 8.627 -1.7986 -0.1298 0.5157 15889TIP3 OH2 2289 5.448 7.763 13.811 0.1382 -0.0848 -0.1881 15889TIP3 H1 2290 5.500 7.682 13.814 -1.2212 -0.9800 0.3119 15889TIP3 H2 2291 5.437 7.788 13.903 0.0926 0.3644 -0.3131 15890TIP3 OH2 2292 1.872 7.670 11.940 0.5717 0.4097 -0.5150 15890TIP3 H1 2293 1.862 7.662 11.845 -1.7260 -1.9807 -0.1927 15890TIP3 H2 2294 1.845 7.585 11.974 -0.0576 1.6530 2.3880 15891TIP3 OH2 2295 3.333 7.021 10.483 0.1272 -0.2218 0.4729 15891TIP3 H1 2296 3.413 6.974 10.458 -0.2776 0.0738 -1.5278 15891TIP3 H2 2297 3.361 7.112 10.493 0.1368 -0.2105 0.3382 15892TIP3 OH2 2298 10.906 0.086 9.804 -0.4091 0.0174 0.1219 15892TIP3 H1 2299 10.972 0.020 9.779 -0.0016 0.1748 0.7653 15892TIP3 H2 2300 10.957 0.156 9.845 -0.8921 0.5276 -0.1368 15893TIP3 OH2 2301 0.234 6.220 10.293 0.0508 -0.1837 -0.1354 15893TIP3 H1 2302 0.263 6.231 10.203 0.6449 0.3239 0.1044 15893TIP3 H2 2303 0.216 6.310 10.323 0.7849 -0.2405 0.5361 15894TIP3 OH2 2304 7.668 4.990 14.487 -0.4962 0.0654 -0.8850 15894TIP3 H1 2305 7.707 4.907 14.461 0.1994 0.3570 -0.8167 15894TIP3 H2 2306 7.676 5.046 14.410 -1.2941 -0.0379 -1.0491 15895TIP3 OH2 2307 3.468 3.892 14.223 0.0322 0.0191 0.0259 15895TIP3 H1 2308 3.486 3.916 14.314 2.0028 -0.3185 -0.2198 15895TIP3 H2 2309 3.374 3.905 14.212 0.0116 1.5387 1.6682 15896TIP3 OH2 2310 4.599 5.012 13.361 -0.0738 0.2519 0.0644 15896TIP3 H1 2311 4.610 4.999 13.456 -2.3175 2.5103 0.7191 15896TIP3 H2 2312 4.540 5.086 13.353 -0.8342 -0.5525 -3.1536 15897TIP3 OH2 2313 3.027 1.311 10.961 0.3881 -0.2713 0.4107 15897TIP3 H1 2314 3.079 1.292 10.883 0.1224 0.8803 -0.0713 15897TIP3 H2 2315 3.074 1.381 11.006 -0.3445 0.2837 0.3474 15898TIP3 OH2 2316 7.593 6.182 10.142 -0.3740 -0.0511 -0.1206 15898TIP3 H1 2317 7.649 6.230 10.202 -1.7593 -1.4538 2.4688 15898TIP3 H2 2318 7.646 6.170 10.063 1.2954 2.4028 0.5268 15899TIP3 OH2 2319 3.036 0.920 8.555 0.5245 -0.6369 -0.4696 15899TIP3 H1 2320 3.075 0.834 8.569 -0.3392 -0.8726 0.6730 15899TIP3 H2 2321 2.977 0.932 8.630 0.6697 0.9712 -0.5838 15900TIP3 OH2 2322 1.147 0.968 11.714 0.6259 -0.0509 -0.1674 15900TIP3 H1 2323 1.053 0.984 11.712 0.7944 0.9741 -0.5341 15900TIP3 H2 2324 1.182 1.037 11.770 1.0829 -0.8812 0.5821 15901TIP3 OH2 2325 2.481 9.630 10.562 0.3514 -0.1591 0.0239 15901TIP3 H1 2326 2.418 9.563 10.586 1.8187 -1.9223 -0.8056 15901TIP3 H2 2327 2.550 9.624 10.628 0.1274 1.1217 0.4098 15902TIP3 OH2 2328 10.192 0.012 13.455 0.3029 -0.3349 0.1890 15902TIP3 H1 2329 10.159 0.033 13.543 1.9860 1.6325 0.4154 15902TIP3 H2 2330 10.127 0.051 13.396 -0.8799 -1.7363 0.5134 15903TIP3 OH2 2331 8.020 6.205 12.955 0.1320 0.4679 -0.8548 15903TIP3 H1 2332 8.000 6.293 12.986 0.0651 0.0609 0.3027 15903TIP3 H2 2333 8.116 6.205 12.946 0.6814 -0.4804 3.0610 15904TIP3 OH2 2334 7.460 9.136 8.663 -0.3696 -0.0790 -0.2218 15904TIP3 H1 2335 7.454 9.056 8.610 -0.7184 -0.9780 1.1275 15904TIP3 H2 2336 7.542 9.127 8.711 -0.7113 0.0763 0.3946 15905TIP3 OH2 2337 6.466 9.094 10.151 0.1675 -0.1871 -1.0854 15905TIP3 H1 2338 6.544 9.104 10.206 0.5065 -1.6087 -1.2866 15905TIP3 H2 2339 6.395 9.127 10.205 0.6981 -0.2602 -0.3235 15906TIP3 OH2 2340 1.028 4.197 11.130 0.1856 -0.1073 -0.0976 15906TIP3 H1 2341 1.118 4.198 11.162 -0.2734 2.7758 1.3756 15906TIP3 H2 2342 0.988 4.121 11.173 1.1372 0.3759 1.7362 15907TIP3 OH2 2343 3.184 10.024 8.481 0.3080 -0.0469 0.2468 15907TIP3 H1 2344 3.150 10.074 8.407 0.3944 -2.1040 -1.2740 15907TIP3 H2 2345 3.271 10.061 8.497 0.7931 -0.3480 -1.5213 15908TIP3 OH2 2346 2.926 0.404 11.700 0.4594 0.3748 0.1714 15908TIP3 H1 2347 2.975 0.358 11.768 0.9414 -1.2261 -1.1918 15908TIP3 H2 2348 2.884 0.335 11.649 0.0749 1.5115 -1.1285 15909TIP3 OH2 2349 4.478 1.808 10.499 0.0828 -0.8173 -0.1329 15909TIP3 H1 2350 4.479 1.729 10.445 0.0250 -0.6508 -0.3771 15909TIP3 H2 2351 4.450 1.778 10.585 2.2525 -1.4837 0.4182 15910TIP3 OH2 2352 6.406 6.889 14.080 0.3449 -0.1866 -0.3742 15910TIP3 H1 2353 6.423 6.864 13.989 -1.3687 0.8363 -1.0233 15910TIP3 H2 2354 6.403 6.985 14.078 2.3094 -0.0287 1.1921 15911TIP3 OH2 2355 8.448 7.119 11.747 -0.1218 -0.2539 0.2707 15911TIP3 H1 2356 8.503 7.195 11.769 -1.3166 0.7018 0.1099 15911TIP3 H2 2357 8.500 7.068 11.686 0.9804 0.0908 0.8949 15912TIP3 OH2 2358 11.586 6.770 13.898 -0.0408 -0.2323 0.0974 15912TIP3 H1 2359 11.540 6.701 13.850 -0.1367 -0.0508 -0.0727 15912TIP3 H2 2360 11.526 6.794 13.969 -0.0341 -0.2785 0.1192 15913TIP3 OH2 2361 7.961 8.784 12.219 0.2347 0.5195 1.1680 15913TIP3 H1 2362 8.026 8.714 12.217 -0.3036 0.0257 0.0117 15913TIP3 H2 2363 8.005 8.857 12.263 2.3619 0.9339 -1.4013 15914TIP3 OH2 2364 10.397 2.367 10.414 -0.3099 -0.4857 -0.0021 15914TIP3 H1 2365 10.395 2.419 10.495 -2.7150 0.2113 -0.4344 15914TIP3 H2 2366 10.459 2.296 10.433 0.8482 0.8839 1.6440 15915TIP3 OH2 2367 3.282 0.436 12.710 -0.2138 -0.0127 -0.2553 15915TIP3 H1 2368 3.295 0.369 12.643 0.4846 1.2070 -1.3867 15915TIP3 H2 2369 3.264 0.516 12.661 0.2794 0.9140 1.0179 15916TIP3 OH2 2370 8.976 0.236 12.687 -0.7257 0.3258 -0.2265 15916TIP3 H1 2371 8.963 0.183 12.609 0.4517 0.8325 -0.7796 15916TIP3 H2 2372 8.956 0.325 12.659 -1.3769 0.3719 0.3482 15917TIP3 OH2 2373 8.177 10.399 8.413 -0.1394 -0.1972 -0.0215 15917TIP3 H1 2374 8.120 10.418 8.487 0.6194 1.4090 0.2084 15917TIP3 H2 2375 8.118 10.387 8.339 -0.8238 1.9859 0.0834 15918TIP3 OH2 2376 0.269 5.298 10.819 0.2369 0.8405 -0.5046 15918TIP3 H1 2377 0.231 5.210 10.819 0.4829 0.7315 -0.0850 15918TIP3 H2 2378 0.198 5.355 10.792 -0.1143 0.5906 -0.1203 15919TIP3 OH2 2379 6.397 0.402 10.380 0.4585 0.1927 0.2541 15919TIP3 H1 2380 6.442 0.467 10.434 -0.8508 0.8674 0.5813 15919TIP3 H2 2381 6.450 0.396 10.301 0.0691 2.5127 -0.2686 15920TIP3 OH2 2382 3.532 8.930 9.535 0.0278 0.2714 -0.4387 15920TIP3 H1 2383 3.609 8.987 9.543 -0.2029 0.4710 0.4657 15920TIP3 H2 2384 3.544 8.865 9.604 -1.4273 1.2838 0.8324 15921TIP3 OH2 2385 4.252 5.973 12.150 0.4019 0.1157 -0.1350 15921TIP3 H1 2386 4.249 5.992 12.057 0.8423 -0.4546 -0.2714 15921TIP3 H2 2387 4.207 6.046 12.191 0.5502 0.5653 -0.7666 15922TIP3 OH2 2388 4.863 6.494 14.732 0.1173 0.1931 -0.6882 15922TIP3 H1 2389 4.817 6.534 14.659 0.2644 -0.7836 -1.3411 15922TIP3 H2 2390 4.888 6.567 14.788 -1.3527 0.8202 -0.8177 15923TIP3 OH2 2391 10.684 8.042 11.601 -0.0821 -0.1351 0.0043 15923TIP3 H1 2392 10.750 8.020 11.666 1.5717 0.4755 -1.3850 15923TIP3 H2 2393 10.706 8.132 11.575 -1.2074 -0.0783 -0.8258 15924TIP3 OH2 2394 2.635 1.403 8.767 0.1529 0.1531 0.1872 15924TIP3 H1 2395 2.660 1.394 8.675 -0.3449 -0.7541 0.1347 15924TIP3 H2 2396 2.667 1.490 8.791 -0.3770 0.7279 -1.0505 15925TIP3 OH2 2397 11.120 0.815 14.101 0.1714 -0.1752 0.2460 15925TIP3 H1 2398 11.141 0.844 14.013 -1.5029 1.1005 0.2098 15925TIP3 H2 2399 11.123 0.719 14.097 -0.9443 -0.1712 -1.5031 15926TIP3 OH2 2400 9.670 4.004 11.166 0.1150 0.0223 0.2076 15926TIP3 H1 2401 9.593 4.015 11.110 -0.8000 -0.0379 1.4106 15926TIP3 H2 2402 9.733 3.958 11.111 -1.3616 -1.5632 -0.2601 15927TIP3 OH2 2403 8.012 8.735 9.854 -0.2437 -0.0572 0.0951 15927TIP3 H1 2404 8.095 8.770 9.888 -0.0072 0.0411 -0.5699 15927TIP3 H2 2405 8.038 8.663 9.796 -0.5831 0.3992 -0.6337 15928TIP3 OH2 2406 10.938 5.494 11.009 0.2556 0.3062 -0.9001 15928TIP3 H1 2407 10.856 5.445 11.002 -0.5156 1.2338 0.8813 15928TIP3 H2 2408 10.922 5.574 10.960 -1.1888 1.9420 1.9451 15929TIP3 OH2 2409 3.634 0.028 10.961 -0.4783 -0.4754 -0.1416 15929TIP3 H1 2410 3.632 0.092 11.033 -0.0358 -0.1003 -0.4488 15929TIP3 H2 2411 3.727 0.010 10.949 -0.6355 -1.6608 0.3507 15930TIP3 OH2 2412 7.509 6.565 13.958 0.1452 -0.2916 0.2277 15930TIP3 H1 2413 7.553 6.650 13.958 -1.1103 0.4392 2.1361 15930TIP3 H2 2414 7.574 6.504 13.924 1.1299 1.3866 -1.0660 15931TIP3 OH2 2415 6.660 1.784 12.920 -0.8278 -0.1323 -0.2316 15931TIP3 H1 2416 6.710 1.814 12.844 -1.8943 -1.5581 -1.5654 15931TIP3 H2 2417 6.572 1.818 12.905 -1.0087 -0.2885 0.4524 15932TIP3 OH2 2418 9.999 7.121 8.978 -0.1121 -0.5104 0.2405 15932TIP3 H1 2419 9.929 7.121 9.044 -1.2370 -1.1126 -0.9015 15932TIP3 H2 2420 9.968 7.060 8.911 0.1131 1.4086 -1.7276 15933TIP3 OH2 2421 7.860 1.859 10.313 0.0330 0.2271 -0.4847 15933TIP3 H1 2422 7.924 1.929 10.298 -0.1497 0.2481 -1.2394 15933TIP3 H2 2423 7.800 1.865 10.238 -0.5948 -0.0731 -0.0150 15934TIP3 OH2 2424 5.201 8.365 12.937 0.2473 0.2344 0.1408 15934TIP3 H1 2425 5.234 8.284 12.898 2.4183 0.6924 0.8946 15934TIP3 H2 2426 5.257 8.434 12.901 -0.1401 1.1270 1.1807 15935TIP3 OH2 2427 11.020 7.824 13.225 -0.3810 -0.3569 0.9242 15935TIP3 H1 2428 10.932 7.794 13.246 -1.2729 1.8299 0.6067 15935TIP3 H2 2429 11.078 7.761 13.267 -2.0904 -0.6994 2.9239 15936TIP3 OH2 2430 8.290 3.717 10.997 -0.3720 -0.0754 0.8507 15936TIP3 H1 2431 8.258 3.664 11.070 -0.8022 -0.0055 0.7116 15936TIP3 H2 2432 8.368 3.761 11.032 0.1859 -1.0567 0.8638 15937TIP3 OH2 2433 4.984 10.833 8.088 0.6733 0.1037 0.2995 15937TIP3 H1 2434 4.912 10.786 8.046 -0.6852 -0.3907 2.9068 15937TIP3 H2 2435 4.987 10.918 8.043 -0.9428 -0.2206 -0.4855 15938TIP3 OH2 2436 6.633 7.315 8.005 -0.3077 0.2980 -0.3431 15938TIP3 H1 2437 6.541 7.299 8.027 -0.3329 0.1539 -0.5403 15938TIP3 H2 2438 6.638 7.299 7.910 0.2366 -1.2812 -0.0915 15939TIP3 OH2 2439 6.061 6.493 9.237 0.5460 0.1249 0.3710 15939TIP3 H1 2440 5.976 6.536 9.224 0.3447 -0.3752 0.0357 15939TIP3 H2 2441 6.040 6.401 9.250 1.0691 -0.0706 -0.1152 15940TIP3 OH2 2442 3.150 10.088 9.529 -0.7093 -0.2375 -0.1537 15940TIP3 H1 2443 3.238 10.088 9.491 -0.2354 -1.2846 0.9171 15940TIP3 H2 2444 3.093 10.062 9.456 -0.0562 -0.2825 -0.6628 15941TIP3 OH2 2445 7.148 8.602 11.602 0.4793 -0.2181 -0.2969 15941TIP3 H1 2446 7.155 8.587 11.508 2.6664 -0.4520 -0.1414 15941TIP3 H2 2447 7.199 8.681 11.618 -1.1147 0.6975 0.5288 15942TIP3 OH2 2448 9.964 8.847 9.152 -0.5657 -0.2166 -0.0694 15942TIP3 H1 2449 10.015 8.788 9.207 -1.0238 -0.1903 0.3921 15942TIP3 H2 2450 9.911 8.789 9.097 1.2731 -0.2928 -1.8694 15943TIP3 OH2 2451 4.753 6.632 10.636 -0.0806 0.4234 -0.2897 15943TIP3 H1 2452 4.769 6.688 10.712 0.6291 -0.4959 0.2636 15943TIP3 H2 2453 4.711 6.554 10.672 1.4657 -0.6045 -0.6324 15944TIP3 OH2 2454 3.734 8.409 9.960 0.0833 -0.0896 0.6545 15944TIP3 H1 2455 3.673 8.449 9.898 -1.7059 -3.6384 -0.1528 15944TIP3 H2 2456 3.805 8.375 9.906 0.6798 0.4267 1.0979 15945TIP3 OH2 2457 6.763 3.983 13.617 0.5565 -0.0486 -0.2552 15945TIP3 H1 2458 6.812 4.054 13.575 -0.6028 0.6088 -0.5189 15945TIP3 H2 2459 6.720 3.938 13.544 -0.4400 0.3070 0.1083 15946TIP3 OH2 2460 6.415 3.068 11.895 -0.7207 0.2525 0.3429 15946TIP3 H1 2461 6.398 3.146 11.843 1.9664 -0.5817 -2.0960 15946TIP3 H2 2462 6.509 3.072 11.914 -0.6534 -1.9708 0.8050 15947TIP3 OH2 2463 9.608 1.244 14.060 0.2983 -0.1532 -0.2857 15947TIP3 H1 2464 9.594 1.333 14.090 -2.1848 -0.9925 1.3306 15947TIP3 H2 2465 9.661 1.203 14.129 0.3879 -0.2829 -0.4281 15948TIP3 OH2 2466 8.574 0.691 8.606 0.2262 -0.3210 0.0602 15948TIP3 H1 2467 8.511 0.694 8.678 -0.7691 -0.5430 -0.7781 15948TIP3 H2 2468 8.622 0.774 8.612 -2.7401 1.7106 -1.5117 15949TIP3 OH2 2469 8.936 3.584 13.484 -0.1575 0.3234 0.5035 15949TIP3 H1 2470 8.912 3.510 13.428 -1.1382 0.4591 0.7248 15949TIP3 H2 2471 8.856 3.605 13.531 0.3504 0.9630 1.0987 15950TIP3 OH2 2472 1.763 9.794 9.559 -0.6270 0.2195 0.4275 15950TIP3 H1 2473 1.714 9.729 9.509 -0.5665 0.5988 -0.1287 15950TIP3 H2 2474 1.854 9.767 9.551 -0.5283 0.7459 -0.3824 15951TIP3 OH2 2475 3.737 4.138 14.203 -0.1138 -0.1769 -0.7701 15951TIP3 H1 2476 3.792 4.189 14.262 0.5791 -0.4471 -1.1738 15951TIP3 H2 2477 3.734 4.051 14.243 -2.6575 0.5155 0.8284 15952TIP3 OH2 2478 1.112 11.527 10.225 -0.3758 -1.0971 -0.1379 15952TIP3 H1 2479 1.188 11.585 10.236 -1.2922 0.3340 -0.9367 15952TIP3 H2 2480 1.145 11.439 10.241 1.4021 -0.4840 -0.2895 15953TIP3 OH2 2481 5.555 1.244 9.952 -0.1900 -0.4715 -0.1786 15953TIP3 H1 2482 5.608 1.171 9.985 0.6087 0.2695 0.2372 15953TIP3 H2 2483 5.614 1.291 9.893 -0.6186 -0.0330 -0.2626 15954TIP3 OH2 2484 11.375 1.468 8.310 0.1252 -0.1293 0.5936 15954TIP3 H1 2485 11.406 1.510 8.230 0.2495 0.4217 0.9222 15954TIP3 H2 2486 11.454 1.458 8.364 -0.3135 1.8563 1.7009 15955TIP3 OH2 2487 4.943 9.393 14.009 0.3487 0.0557 -0.1750 15955TIP3 H1 2488 5.015 9.455 13.996 0.3113 0.2440 0.4590 15955TIP3 H2 2489 4.933 9.388 14.104 0.3222 -0.8983 -0.2232 15956TIP3 OH2 2490 8.627 8.041 11.551 0.6562 0.1139 -0.0239 15956TIP3 H1 2491 8.553 8.067 11.606 0.4604 0.2791 -0.3567 15956TIP3 H2 2492 8.684 8.118 11.549 0.3890 0.3063 -0.4956 15957TIP3 OH2 2493 4.964 3.915 15.178 -0.1838 0.7686 -0.2359 15957TIP3 H1 2494 4.940 4.005 15.199 -1.1008 1.1016 -2.4607 15957TIP3 H2 2495 4.925 3.899 15.092 3.0120 -0.5385 -1.6022 15958TIP3 OH2 2496 5.952 4.270 12.350 0.1383 0.8071 0.0692 15958TIP3 H1 2497 5.973 4.300 12.438 0.6145 -1.1287 0.6732 15958TIP3 H2 2498 5.880 4.326 12.321 1.0854 2.5922 0.9891 15959TIP3 OH2 2499 10.524 5.235 13.956 -0.1435 0.4406 0.3006 15959TIP3 H1 2500 10.619 5.239 13.963 -0.0964 -0.3306 0.1538 15959TIP3 H2 2501 10.503 5.142 13.961 -1.0136 0.6754 1.8388 15960TIP3 OH2 2502 3.583 4.055 8.425 0.0595 0.3125 -0.6434 15960TIP3 H1 2503 3.612 3.988 8.363 -1.3751 -0.5581 -0.4039 15960TIP3 H2 2504 3.649 4.053 8.495 -0.7347 -1.9526 0.1255 15961TIP3 OH2 2505 11.022 10.724 8.552 -0.4741 0.2594 -0.2560 15961TIP3 H1 2506 11.098 10.724 8.494 -0.8958 -2.2009 -0.8852 15961TIP3 H2 2507 11.039 10.655 8.616 -1.5021 0.7302 0.5781 15962TIP3 OH2 2508 10.584 7.897 10.537 -0.0509 0.2036 -0.0536 15962TIP3 H1 2509 10.679 7.902 10.551 0.2661 -1.4418 -1.2725 15962TIP3 H2 2510 10.562 7.806 10.555 -1.5759 0.7327 0.9799 15963TIP3 OH2 2511 4.937 11.548 8.970 0.1159 -0.3542 -0.0857 15963TIP3 H1 2512 4.957 11.455 8.961 -0.6500 -0.5144 -0.1729 15963TIP3 H2 2513 4.850 11.558 8.931 -0.5996 0.0633 1.5447 15964TIP3 OH2 2514 4.197 0.740 9.853 0.1310 -0.0562 0.1437 15964TIP3 H1 2515 4.188 0.686 9.932 0.8295 -0.2698 0.0881 15964TIP3 H2 2516 4.155 0.690 9.784 -1.3670 0.5801 0.5634 15965TIP3 OH2 2517 11.142 5.398 8.130 0.2611 0.0065 -0.1312 15965TIP3 H1 2518 11.178 5.445 8.205 0.7764 1.0280 -0.9821 15965TIP3 H2 2519 11.071 5.345 8.166 -1.1588 2.3325 0.7321 15966TIP3 OH2 2520 1.993 1.071 13.058 0.3580 -0.0446 0.5399 15966TIP3 H1 2521 1.928 1.001 13.070 1.3945 -0.9003 1.4127 15966TIP3 H2 2522 2.071 1.025 13.027 0.5773 0.9592 -0.4361 15967TIP3 OH2 2523 0.921 11.441 9.181 0.0703 -0.0387 0.3522 15967TIP3 H1 2524 0.981 11.483 9.120 -0.6353 0.0546 -0.2860 15967TIP3 H2 2525 0.922 11.349 9.156 0.2232 -0.1002 0.5802 15968TIP3 OH2 2526 7.700 5.189 13.637 0.0541 0.6686 -0.5069 15968TIP3 H1 2527 7.786 5.167 13.671 -0.1747 1.8055 0.9093 15968TIP3 H2 2528 7.650 5.218 13.714 -0.5814 3.0710 -1.7171 15969TIP3 OH2 2529 10.808 9.450 9.711 0.5841 -0.0581 0.0179 15969TIP3 H1 2530 10.880 9.400 9.749 0.3181 -0.9312 -0.6225 15969TIP3 H2 2531 10.749 9.467 9.785 0.1449 -1.6217 0.0630 15970TIP3 OH2 2532 10.382 4.709 9.627 -0.6099 -0.2221 -0.1417 15970TIP3 H1 2533 10.353 4.667 9.708 -1.8759 1.3328 0.2698 15970TIP3 H2 2534 10.475 4.726 9.641 -1.4361 3.3737 2.7093 15971TIP3 OH2 2535 3.434 5.764 13.429 -0.0426 0.4343 -0.8074 15971TIP3 H1 2536 3.414 5.783 13.337 0.1676 1.7534 -0.5915 15971TIP3 H2 2537 3.520 5.721 13.426 -0.4361 -0.3539 -1.2818 15972TIP3 OH2 2538 8.161 8.055 9.572 0.9538 -0.1182 -0.0553 15972TIP3 H1 2539 8.228 8.070 9.638 -1.8522 2.5548 2.5601 15972TIP3 H2 2540 8.174 8.125 9.508 0.6733 0.4321 0.4780 15973TIP3 OH2 2541 4.503 9.452 12.686 -0.5258 0.4134 -0.5069 15973TIP3 H1 2542 4.559 9.405 12.747 0.6468 2.3194 -0.0213 15973TIP3 H2 2543 4.532 9.423 12.599 0.5977 0.6594 -0.2355 15974TIP3 OH2 2544 6.882 8.385 10.178 0.1539 0.0598 -0.0908 15974TIP3 H1 2545 6.847 8.297 10.193 0.4273 -0.3365 -1.5722 15974TIP3 H2 2546 6.907 8.417 10.265 -2.0283 -0.4184 0.7848 15975TIP3 OH2 2547 5.788 4.666 7.932 0.6750 0.2110 -0.1797 15975TIP3 H1 2548 5.730 4.726 7.886 0.0965 -0.0985 0.1288 15975TIP3 H2 2549 5.729 4.598 7.967 1.0592 0.5561 1.1944 15976TIP3 OH2 2550 5.205 9.398 10.036 -0.6920 -0.2452 0.3852 15976TIP3 H1 2551 5.255 9.443 9.968 0.7478 -1.1873 0.7787 15976TIP3 H2 2552 5.263 9.399 10.112 -1.3472 -1.2468 0.9139 15977TIP3 OH2 2553 11.592 6.814 11.011 -0.3750 -0.0241 -1.0906 15977TIP3 H1 2554 11.554 6.728 11.033 -1.4195 0.8967 0.9951 15977TIP3 H2 2555 11.542 6.843 10.935 -0.2957 -1.0621 -1.5619 15978TIP3 OH2 2556 5.473 9.697 11.775 0.3445 -0.2748 0.0212 15978TIP3 H1 2557 5.503 9.756 11.844 -0.8453 0.1869 0.1651 15978TIP3 H2 2558 5.428 9.626 11.822 -1.6894 0.7416 -0.2918 15979TIP3 OH2 2559 1.380 3.509 7.805 -0.1779 -0.2438 0.1601 15979TIP3 H1 2560 1.328 3.464 7.872 -0.4461 0.2886 0.3151 15979TIP3 H2 2561 1.452 3.549 7.854 -0.7339 0.6950 0.2328 15980TIP3 OH2 2562 10.550 11.104 9.196 -0.3431 -0.2716 0.1531 15980TIP3 H1 2563 10.597 11.125 9.277 -0.1553 1.1938 -0.3120 15980TIP3 H2 2564 10.458 11.123 9.216 -0.4463 -0.9460 0.3462 15981TIP3 OH2 2565 9.563 1.864 10.467 -0.1793 0.3706 -0.1513 15981TIP3 H1 2566 9.570 1.942 10.412 0.0984 0.7437 0.4147 15981TIP3 H2 2567 9.626 1.877 10.537 -1.6662 0.6571 1.2027 15982TIP3 OH2 2568 7.080 8.447 11.114 0.1434 -0.5287 -0.0314 15982TIP3 H1 2569 7.070 8.524 11.058 0.2262 -0.7824 -0.4029 15982TIP3 H2 2570 7.053 8.374 11.058 0.2588 -0.7900 0.2536 15983TIP3 OH2 2571 1.253 6.030 12.412 -0.3167 -0.3284 -0.4737 15983TIP3 H1 2572 1.251 6.007 12.504 1.4377 -2.8540 -0.9475 15983TIP3 H2 2573 1.199 6.109 12.405 -0.3131 0.0715 2.6987 15984TIP3 OH2 2574 4.049 4.566 8.637 0.0659 -0.1773 -0.5007 15984TIP3 H1 2575 4.011 4.574 8.549 -1.1713 -0.4903 -0.0141 15984TIP3 H2 2576 4.099 4.646 8.649 -1.1091 0.6412 -0.8672 15985TIP3 OH2 2577 8.958 10.011 13.761 -0.1693 0.1806 0.1426 15985TIP3 H1 2578 8.954 10.054 13.675 -0.3457 0.5380 0.3300 15985TIP3 H2 2579 8.899 10.062 13.816 0.1763 0.1314 0.5597 15986TIP3 OH2 2580 7.814 9.132 8.032 -0.0789 -0.1313 0.2750 15986TIP3 H1 2581 7.808 9.111 7.938 -0.2027 0.9301 0.0385 15986TIP3 H2 2582 7.813 9.046 8.075 3.9744 -0.9762 -0.8784 15987TIP3 OH2 2583 3.465 5.414 14.350 -0.7129 -0.5268 -0.3645 15987TIP3 H1 2584 3.517 5.386 14.275 -0.0998 -1.5251 0.4183 15987TIP3 H2 2585 3.529 5.432 14.419 -1.3309 -0.6482 0.2577 15988TIP3 OH2 2586 7.072 2.081 10.781 -0.1058 -0.5094 -0.0683 15988TIP3 H1 2587 7.080 2.056 10.689 -0.2312 0.3965 -0.3345 15988TIP3 H2 2588 6.991 2.040 10.810 -0.6508 0.1283 -0.6761 15989TIP3 OH2 2589 0.301 8.996 12.462 -0.1458 -0.5710 -0.5098 15989TIP3 H1 2590 0.339 8.910 12.482 -0.1858 -0.5527 -0.3538 15989TIP3 H2 2591 0.223 8.975 12.410 0.8281 -0.5538 -2.0523 15990TIP3 OH2 2592 6.768 10.090 9.144 0.2602 -0.1284 0.5337 15990TIP3 H1 2593 6.701 10.138 9.094 0.4839 0.7034 1.0229 15990TIP3 H2 2594 6.795 10.151 9.212 -0.0436 -1.2474 1.6912 15991TIP3 OH2 2595 8.784 2.245 9.805 0.8004 0.1904 0.1507 15991TIP3 H1 2596 8.757 2.335 9.787 -1.3182 -0.6476 -1.2056 15991TIP3 H2 2597 8.702 2.198 9.820 1.7011 -1.9273 -1.2166 15992TIP3 OH2 2598 5.399 9.449 13.823 0.2180 0.3492 -0.2507 15992TIP3 H1 2599 5.386 9.486 13.910 1.5110 0.2342 0.0105 15992TIP3 H2 2600 5.494 9.444 13.813 0.1102 0.9795 -1.9347 15993TIP3 OH2 2601 0.732 0.878 8.452 -0.4468 -0.3598 1.1204 15993TIP3 H1 2602 0.819 0.894 8.416 -1.7876 1.6913 -1.5475 15993TIP3 H2 2603 0.709 0.961 8.495 -1.4375 -0.5106 0.9005 15994TIP3 OH2 2604 9.453 6.320 9.403 0.1132 0.2810 0.4480 15994TIP3 H1 2605 9.446 6.411 9.431 -0.1475 0.9672 -1.6393 15994TIP3 H2 2606 9.363 6.293 9.385 0.1849 -0.4149 1.0517 15995TIP3 OH2 2607 6.614 8.910 11.937 0.3105 -0.0387 0.1955 15995TIP3 H1 2608 6.562 8.982 11.902 -0.6608 -0.8826 -0.1569 15995TIP3 H2 2609 6.619 8.847 11.866 0.1509 -0.8302 0.8680 15996TIP3 OH2 2610 1.265 8.946 8.266 -0.3994 -0.5233 0.3464 15996TIP3 H1 2611 1.290 8.926 8.175 0.9853 -1.9087 0.9916 15996TIP3 H2 2612 1.173 8.970 8.260 0.1250 1.2749 -1.6722 15997TIP3 OH2 2613 8.030 9.296 11.061 0.4370 -0.0284 -0.0838 15997TIP3 H1 2614 8.030 9.343 10.978 0.0225 0.5118 0.2105 15997TIP3 H2 2615 8.104 9.236 11.055 -0.2570 -0.7864 -1.2794 15998TIP3 OH2 2616 1.462 1.466 12.705 -0.6292 -0.0827 0.0895 15998TIP3 H1 2617 1.444 1.485 12.613 -1.5249 -0.8743 0.0852 15998TIP3 H2 2618 1.382 1.424 12.737 -0.1088 -0.3612 1.0709 15999TIP3 OH2 2619 0.056 2.431 14.739 -0.2839 -0.1277 -0.0184 15999TIP3 H1 2620 0.057 2.526 14.737 -0.1444 -0.1358 -0.4349 15999TIP3 H2 2621 0.013 2.409 14.822 0.3704 0.2937 0.4454 16000TIP3 OH2 2622 2.277 5.388 7.837 -0.1144 -0.0946 0.3677 16000TIP3 H1 2623 2.263 5.472 7.795 -0.1610 0.3649 1.2758 16000TIP3 H2 2624 2.344 5.345 7.785 -2.7537 -1.1680 -2.4763 16001TIP3 OH2 2625 4.845 5.103 8.520 -0.3572 0.4862 0.5495 16001TIP3 H1 2626 4.796 5.021 8.524 -0.1705 0.2607 -1.1189 16001TIP3 H2 2627 4.918 5.084 8.461 -1.3437 2.3614 -1.3954 16002TIP3 OH2 2628 8.529 3.216 11.525 0.4998 -0.2551 -0.3509 16002TIP3 H1 2629 8.436 3.196 11.518 0.7690 -1.5165 -0.5478 16002TIP3 H2 2630 8.566 3.187 11.442 1.3857 -1.7318 0.5061 16003TIP3 OH2 2631 5.836 2.654 12.714 0.4340 0.0248 0.2976 16003TIP3 H1 2632 5.840 2.652 12.619 2.4300 0.4560 0.3132 16003TIP3 H2 2633 5.896 2.725 12.739 1.2026 -1.1015 1.8884 16004TIP3 OH2 2634 9.068 0.882 12.183 0.2031 0.0384 0.3546 16004TIP3 H1 2635 9.085 0.916 12.271 0.9034 1.3853 -0.2598 16004TIP3 H2 2636 8.996 0.821 12.194 0.9490 -0.6039 2.0218 16005TIP3 OH2 2637 5.288 4.052 11.086 0.4038 -0.3975 -0.2650 16005TIP3 H1 2638 5.238 4.049 11.005 -0.8128 1.6907 0.3222 16005TIP3 H2 2639 5.224 4.078 11.153 2.1871 2.5507 0.4993 16006TIP3 OH2 2640 11.228 0.753 9.649 -0.3898 -0.3376 0.3364 16006TIP3 H1 2641 11.147 0.719 9.611 0.2434 -0.9116 -0.5344 16006TIP3 H2 2642 11.253 0.689 9.716 -0.1795 -0.6418 -0.0276 16007TIP3 OH2 2643 11.501 3.940 11.022 0.5582 -0.0271 -0.2071 16007TIP3 H1 2644 11.524 4.010 11.083 0.6379 0.9805 -1.3556 16007TIP3 H2 2645 11.476 3.866 11.078 1.1301 0.6947 1.0301 16008TIP3 OH2 2646 3.941 6.995 9.782 0.4452 0.7603 0.2798 16008TIP3 H1 2647 3.970 7.019 9.870 0.5498 -0.5808 0.6311 16008TIP3 H2 2648 3.846 7.001 9.785 0.2337 -1.7871 1.3178 16009TIP3 OH2 2649 2.172 3.810 12.637 -0.1368 0.4677 0.2029 16009TIP3 H1 2650 2.105 3.859 12.684 -0.1827 0.7300 -0.1398 16009TIP3 H2 2651 2.168 3.722 12.675 -0.1765 0.6742 0.6918 16010TIP3 OH2 2652 2.692 9.955 14.215 -0.4097 -0.0613 0.4684 16010TIP3 H1 2653 2.762 10.002 14.260 -0.7570 0.4306 0.5010 16010TIP3 H2 2654 2.651 10.020 14.159 -0.2050 -0.5868 -0.3122 16011TIP3 OH2 2655 6.349 6.526 8.791 -0.4722 0.2477 0.1922 16011TIP3 H1 2656 6.414 6.506 8.723 -0.5667 0.4128 0.0530 16011TIP3 H2 2657 6.309 6.442 8.812 -0.9454 0.2993 -0.4686 16012TIP3 OH2 2658 1.830 0.445 12.722 0.3346 -0.0253 0.6248 16012TIP3 H1 2659 1.836 0.523 12.777 -0.4598 2.1290 -2.0975 16012TIP3 H2 2660 1.746 0.405 12.746 -2.0092 3.1268 -1.5197 16013TIP3 OH2 2661 6.896 7.533 10.303 0.0430 0.1893 0.2083 16013TIP3 H1 2662 6.888 7.627 10.320 1.0101 0.1607 0.8869 16013TIP3 H2 2663 6.927 7.496 10.385 -2.2707 -1.0441 0.6283 16014TIP3 OH2 2664 3.936 10.065 7.885 -0.2209 -0.3445 -0.4639 16014TIP3 H1 2665 3.934 9.970 7.874 -1.2087 -0.3219 -0.5251 16014TIP3 H2 2666 3.845 10.093 7.875 -0.3998 0.2891 2.2341 16015TIP3 OH2 2667 0.627 3.884 2.537 0.0069 -0.0118 -0.6548 16015TIP3 H1 2668 0.672 3.857 2.456 -0.7314 1.0006 -1.4353 16015TIP3 H2 2669 0.682 3.955 2.571 0.2696 -0.3780 -0.3169 16016TIP3 OH2 2670 7.734 10.653 11.399 -0.3952 0.3014 0.1359 16016TIP3 H1 2671 7.657 10.642 11.454 -0.7866 2.2721 0.0414 16016TIP3 H2 2672 7.708 10.619 11.313 -0.4001 -1.0449 0.6447 16017TIP3 OH2 2673 1.315 8.937 14.316 -0.0140 -0.1440 0.0233 16017TIP3 H1 2674 1.325 8.860 14.260 1.1490 0.1304 -0.1775 16017TIP3 H2 2675 1.399 8.943 14.363 0.0822 1.2536 -0.2972 16018TIP3 OH2 2676 1.338 3.259 8.290 0.1921 -0.0589 -0.5775 16018TIP3 H1 2677 1.379 3.177 8.317 0.0746 -0.0217 -0.2764 16018TIP3 H2 2678 1.248 3.253 8.323 0.2422 0.2763 -0.3709 16019TIP3 OH2 2679 2.723 0.751 8.543 0.2512 0.1572 0.1327 16019TIP3 H1 2680 2.654 0.686 8.554 0.4769 0.1279 1.4774 16019TIP3 H2 2681 2.791 0.706 8.493 0.4453 -0.6791 1.1261 16020TIP3 OH2 2682 3.147 4.645 12.572 -0.4282 -0.2135 -0.1910 16020TIP3 H1 2683 3.220 4.684 12.524 0.3182 -0.9766 0.2930 16020TIP3 H2 2684 3.100 4.594 12.507 -2.1138 2.3075 -1.1205 16021TIP3 OH2 2685 9.246 7.376 3.549 -0.3551 -0.0576 -0.0357 16021TIP3 H1 2686 9.332 7.344 3.574 0.6749 2.0557 -0.6204 16021TIP3 H2 2687 9.259 7.470 3.531 -2.7393 0.3036 -0.2801 16022TIP3 OH2 2688 6.462 2.801 8.488 0.0494 -0.0924 0.0194 16022TIP3 H1 2689 6.466 2.879 8.543 -1.2562 1.1967 -1.5638 16022TIP3 H2 2690 6.542 2.804 8.436 -0.4587 0.8137 -0.7495 16023TIP3 OH2 2691 11.534 4.118 12.661 0.0832 -0.4051 -0.6782 16023TIP3 H1 2692 11.592 4.043 12.649 1.6493 0.5151 0.7236 16023TIP3 H2 2693 11.591 4.188 12.692 -1.5271 1.0513 -0.8219 16024TIP3 OH2 2694 7.004 11.003 13.803 -0.0915 -0.4325 -0.6014 16024TIP3 H1 2695 6.994 11.090 13.842 -4.0558 -1.1542 0.4940 16024TIP3 H2 2696 7.082 10.967 13.844 0.1064 1.6062 0.9854 16025TIP3 OH2 2697 4.926 8.637 9.581 -0.0784 -0.1269 -0.0785 16025TIP3 H1 2698 4.913 8.573 9.651 -0.4436 1.3096 1.2353 16025TIP3 H2 2699 5.006 8.684 9.606 -1.4182 1.9070 0.6637 16026TIP3 OH2 2700 1.772 10.211 10.959 0.5457 0.7710 0.1658 16026TIP3 H1 2701 1.762 10.148 11.031 -1.1776 2.3262 1.3759 16026TIP3 H2 2702 1.852 10.183 10.914 1.3249 -0.6583 2.2740 16027TIP3 OH2 2703 6.786 9.553 7.697 -0.0993 0.8448 -0.2031 16027TIP3 H1 2704 6.725 9.491 7.657 1.4660 -0.1149 -1.1769 16027TIP3 H2 2705 6.775 9.633 7.646 -0.1298 0.4979 -0.7524 16028TIP3 OH2 2706 3.661 5.112 13.428 0.2490 -0.2513 0.2394 16028TIP3 H1 2707 3.694 5.022 13.427 -1.3849 -0.8795 -0.8114 16028TIP3 H2 2708 3.622 5.124 13.342 -1.2503 0.7998 1.0171 16029TIP3 OH2 2709 2.913 2.291 14.704 -0.1519 -0.0790 -0.1612 16029TIP3 H1 2710 2.904 2.303 14.798 -0.8183 -1.6189 0.0058 16029TIP3 H2 2711 3.005 2.269 14.691 -0.0558 0.1604 0.1234 16030TIP3 OH2 2712 6.069 5.981 14.244 0.0434 -0.1868 -0.2584 16030TIP3 H1 2713 6.134 5.968 14.176 -0.5675 -1.6474 -0.6020 16030TIP3 H2 2714 6.043 6.073 14.236 0.7269 -0.0784 -1.3144 16031TIP3 OH2 2715 10.384 7.789 19.494 0.3593 -0.6385 0.0000 16031TIP3 H1 2716 10.401 7.748 19.409 0.0046 -1.9103 0.5057 16031TIP3 H2 2717 10.299 7.831 19.485 0.1202 -1.1431 -0.1677 16032TIP3 OH2 2718 2.000 6.940 14.073 0.1679 -0.0591 0.2558 16032TIP3 H1 2719 2.030 6.929 13.983 -1.1052 1.5682 -0.4269 16032TIP3 H2 2720 1.942 6.865 14.088 0.7587 -0.5951 -0.1061 16033TIP3 OH2 2721 1.052 7.850 10.772 0.1765 -0.6276 -0.1916 16033TIP3 H1 2722 1.023 7.940 10.760 0.8822 -0.4578 -0.6575 16033TIP3 H2 2723 1.087 7.848 10.861 -1.0825 -0.7989 0.3270 16034TIP3 OH2 2724 5.763 6.057 15.947 -0.5460 -0.0264 -0.1747 16034TIP3 H1 2725 5.829 6.009 15.998 -1.4698 1.4954 2.7059 16034TIP3 H2 2726 5.811 6.126 15.903 0.0361 -0.0954 0.3461 16035TIP3 OH2 2727 4.610 0.316 11.210 0.2717 0.0408 -0.0565 16035TIP3 H1 2728 4.619 0.393 11.153 -0.2667 -0.5133 -0.9153 16035TIP3 H2 2729 4.671 0.252 11.173 0.7346 0.0513 0.6701 16036TIP3 OH2 2730 11.197 0.274 13.753 0.5283 0.0292 0.3175 16036TIP3 H1 2731 11.180 0.187 13.716 -1.2519 0.5283 -0.1448 16036TIP3 H2 2732 11.110 0.310 13.771 1.2218 1.6955 0.5478 16037TIP3 OH2 2733 3.357 10.216 13.270 -0.1610 -0.2630 0.3765 16037TIP3 H1 2734 3.370 10.186 13.180 0.2453 0.6218 0.1353 16037TIP3 H2 2735 3.430 10.178 13.318 -1.3620 -2.2994 0.7572 16038TIP3 OH2 2736 0.816 0.800 14.285 0.6052 -0.3273 -0.0926 16038TIP3 H1 2737 0.911 0.808 14.288 0.6473 -0.9656 0.8431 16038TIP3 H2 2738 0.785 0.889 14.267 1.4370 -0.5462 -3.1099 16039TIP3 OH2 2739 6.849 5.072 10.570 0.6140 0.4427 -0.1345 16039TIP3 H1 2740 6.783 5.129 10.532 1.1322 -0.5282 -2.7213 16039TIP3 H2 2741 6.924 5.129 10.586 0.8104 0.7252 -1.8370 16040TIP3 OH2 2742 0.991 0.446 10.088 -0.4889 0.4275 0.2542 16040TIP3 H1 2743 0.967 0.489 10.006 0.2300 0.6905 0.1681 16040TIP3 H2 2744 0.965 0.508 10.157 -1.1324 0.1874 0.2333 16041TIP3 OH2 2745 0.619 5.318 12.572 0.8169 0.5099 -0.2076 16041TIP3 H1 2746 0.693 5.275 12.528 1.0436 0.4073 0.2697 16041TIP3 H2 2747 0.612 5.273 12.656 0.9391 1.2837 0.2250 16042TIP3 OH2 2748 8.705 8.052 9.770 -0.2137 -0.1905 0.0595 16042TIP3 H1 2749 8.693 8.147 9.775 1.4406 -0.0129 2.1783 16042TIP3 H2 2750 8.800 8.039 9.767 -0.4193 -1.7811 -1.7044 16043TIP3 OH2 2751 5.725 10.888 8.796 0.2253 -0.1746 0.2635 16043TIP3 H1 2752 5.727 10.927 8.709 1.0326 -1.3766 -0.2953 16043TIP3 H2 2753 5.798 10.929 8.842 1.1843 -1.0775 -0.3782 16044TIP3 OH2 2754 3.419 1.102 11.362 0.2555 -0.0818 0.1428 16044TIP3 H1 2755 3.400 1.061 11.447 1.3885 1.0772 0.9911 16044TIP3 H2 2756 3.368 1.051 11.299 -1.3617 -0.4054 1.6282 16045TIP3 OH2 2757 4.211 3.289 12.429 0.5540 -0.1245 0.3814 16045TIP3 H1 2758 4.228 3.246 12.513 0.4265 -1.2518 -0.1555 16045TIP3 H2 2759 4.283 3.261 12.373 -0.1194 -0.5193 -0.2989 16046TIP3 OH2 2760 4.907 4.432 13.335 0.8821 -0.2138 0.2850 16046TIP3 H1 2761 4.924 4.520 13.300 0.8153 -0.1638 0.3790 16046TIP3 H2 2762 4.955 4.429 13.417 0.1963 0.0401 0.7085 16047TIP3 OH2 2763 11.352 2.361 8.053 0.0981 0.0815 0.2104 16047TIP3 H1 2764 11.414 2.304 8.006 1.5035 2.3977 -0.9237 16047TIP3 H2 2765 11.274 2.307 8.064 0.8030 -1.5914 -2.1275 16048TIP3 OH2 2766 3.978 0.463 14.380 0.3185 0.2854 0.4873 16048TIP3 H1 2767 4.050 0.513 14.419 -0.3572 1.4603 0.2709 16048TIP3 H2 2768 3.927 0.528 14.331 0.2297 -0.8592 -1.0284 16049TIP3 OH2 2769 6.173 10.400 9.599 -0.3176 0.2172 0.4574 16049TIP3 H1 2770 6.193 10.329 9.660 -0.0671 2.3237 3.0209 16049TIP3 H2 2771 6.246 10.460 9.608 -0.7014 1.0187 -1.3621 16050TIP3 OH2 2772 10.874 5.228 8.927 -0.0639 -0.0408 0.1476 16050TIP3 H1 2773 10.886 5.150 8.872 -2.7936 1.5665 -3.1508 16050TIP3 H2 2774 10.792 5.211 8.974 -1.1395 1.0599 -1.2465 16051TIP3 OH2 2775 1.424 0.931 13.299 0.1759 -0.0868 0.1052 16051TIP3 H1 2776 1.498 0.969 13.346 0.3698 -1.2085 0.7345 16051TIP3 H2 2777 1.448 0.840 13.285 0.2424 0.2571 -2.4431 16052TIP3 OH2 2778 7.597 10.909 10.057 0.5670 0.3051 0.7648 16052TIP3 H1 2779 7.557 10.822 10.069 1.3853 -0.3243 -0.7652 16052TIP3 H2 2780 7.551 10.965 10.120 -0.0971 -1.1934 1.6874 16053TIP3 OH2 2781 9.378 5.799 12.554 -0.0530 -0.1712 -0.1206 16053TIP3 H1 2782 9.439 5.801 12.627 0.8059 -1.3189 -0.7829 16053TIP3 H2 2783 9.300 5.845 12.587 0.3909 -0.4747 1.4328 16054TIP3 OH2 2784 5.284 1.261 9.970 0.1737 0.2416 0.2108 16054TIP3 H1 2785 5.260 1.265 10.063 -0.0839 1.5057 0.1039 16054TIP3 H2 2786 5.378 1.280 9.969 0.0309 0.9521 0.1548 16055TIP3 OH2 2787 3.162 1.759 11.576 -0.0256 -0.5041 -0.0843 16055TIP3 H1 2788 3.220 1.691 11.611 1.3503 -0.5040 -2.1822 16055TIP3 H2 2789 3.174 1.755 11.481 -1.4935 1.2937 -0.4162 16056TIP3 OH2 2790 11.423 7.645 11.002 -0.4239 -0.2889 0.1372 16056TIP3 H1 2791 11.369 7.570 11.026 -0.6969 0.1550 0.9766 16056TIP3 H2 2792 11.418 7.703 11.078 0.8016 0.0101 0.0232 16057TIP3 OH2 2793 4.106 10.084 11.517 0.1207 0.0514 0.2253 16057TIP3 H1 2794 4.134 10.044 11.600 0.1818 0.8176 0.5801 16057TIP3 H2 2795 4.122 10.177 11.529 -2.0536 0.4718 0.2535 16058TIP3 OH2 2796 7.388 2.418 7.868 0.2677 -0.8449 0.0107 16058TIP3 H1 2797 7.373 2.379 7.782 0.5047 -1.1143 0.0879 16058TIP3 H2 2798 7.364 2.349 7.930 0.1011 -0.6532 0.1604 16059TIP3 OH2 2799 5.604 0.942 12.589 -0.3393 0.1661 0.0220 16059TIP3 H1 2800 5.664 0.906 12.653 -0.0804 1.2725 0.4177 16059TIP3 H2 2801 5.640 1.028 12.568 -1.4878 0.6217 -0.1358 16060TIP3 OH2 2802 6.522 6.266 9.232 0.3047 -0.3421 0.3458 16060TIP3 H1 2803 6.437 6.255 9.275 -0.2306 0.7095 -0.3883 16060TIP3 H2 2804 6.545 6.179 9.201 -0.2645 -0.7302 1.0027 16061TIP3 OH2 2805 8.939 2.689 10.702 0.7152 0.2950 -0.1945 16061TIP3 H1 2806 8.883 2.620 10.739 -0.1208 0.6383 -0.7811 16061TIP3 H2 2807 8.881 2.765 10.695 1.0997 0.5024 -1.3544 16062TIP3 OH2 2808 10.603 8.930 9.948 0.3716 0.0596 -0.6737 16062TIP3 H1 2809 10.546 8.916 10.024 1.5063 2.8202 0.8657 16062TIP3 H2 2810 10.546 8.966 9.881 -0.2869 -0.3972 -0.3660 16063TIP3 OH2 2811 6.121 3.381 12.948 -0.4774 -0.1928 0.2402 16063TIP3 H1 2812 6.036 3.394 12.990 0.1734 0.8389 1.3241 16063TIP3 H2 2813 6.176 3.343 13.017 0.3317 0.5555 0.0311 16064TIP3 OH2 2814 5.743 0.349 7.394 -0.4112 0.1127 -0.3792 16064TIP3 H1 2815 5.764 0.256 7.395 -0.3633 0.1252 0.0894 16064TIP3 H2 2816 5.648 0.352 7.390 -0.4484 0.0347 0.3202 16065TIP3 OH2 2817 8.544 7.328 8.909 -0.4632 -0.0724 -0.3540 16065TIP3 H1 2818 8.553 7.377 8.991 -0.1737 -0.8395 0.0829 16065TIP3 H2 2819 8.567 7.391 8.841 -1.6519 0.8536 0.0736 16066TIP3 OH2 2820 3.443 11.484 8.887 -0.5630 0.3027 0.3995 16066TIP3 H1 2821 3.411 11.571 8.861 0.2033 0.2899 -0.6387 16066TIP3 H2 2822 3.431 11.482 8.982 -0.7597 1.4738 0.4186 16067TIP3 OH2 2823 6.695 9.610 9.074 -0.3062 -1.2798 0.1402 16067TIP3 H1 2824 6.708 9.697 9.035 -0.8871 -1.0046 0.5334 16067TIP3 H2 2825 6.762 9.605 9.143 1.7551 -2.3818 -1.7929 16068TIP3 OH2 2826 3.161 8.040 11.248 -0.5145 -0.1684 -0.1349 16068TIP3 H1 2827 3.201 7.992 11.321 -2.3854 1.9102 2.4641 16068TIP3 H2 2828 3.069 8.049 11.273 -1.1048 1.1813 -2.4791 16069TIP3 OH2 2829 2.471 1.551 10.673 0.2165 0.7069 -0.4777 16069TIP3 H1 2830 2.555 1.506 10.678 -0.4373 -0.4398 1.6655 16069TIP3 H2 2831 2.482 1.630 10.726 -0.4736 -0.3422 1.3571 16070TIP3 OH2 2832 10.803 0.883 7.447 -0.0181 -0.2308 -0.4674 16070TIP3 H1 2833 10.799 0.791 7.419 -0.2633 -0.4676 0.3103 16070TIP3 H2 2834 10.796 0.933 7.365 -0.3086 -0.8993 -0.8678 16071TIP3 OH2 2835 8.965 8.000 8.366 0.6490 0.3340 -0.3072 16071TIP3 H1 2836 8.885 8.033 8.408 0.0431 -1.4422 -0.0103 16071TIP3 H2 2837 9.018 7.967 8.439 -0.5205 -3.0130 -0.8184 16072TIP3 OH2 2838 6.377 9.549 13.990 -0.2432 0.3584 0.0676 16072TIP3 H1 2839 6.390 9.499 13.909 -1.9029 0.5117 -0.3239 16072TIP3 H2 2840 6.446 9.616 13.987 1.2227 -1.1023 -0.0007 16073TIP3 OH2 2841 7.582 7.522 10.391 -0.3574 -0.3399 0.3496 16073TIP3 H1 2842 7.531 7.537 10.311 2.2792 0.1041 -1.3806 16073TIP3 H2 2843 7.566 7.430 10.413 -0.3396 -0.7732 -1.3246 16074TIP3 OH2 2844 8.189 5.665 13.864 -0.2217 0.1089 0.2850 16074TIP3 H1 2845 8.213 5.573 13.866 0.3856 0.2568 0.0156 16074TIP3 H2 2846 8.114 5.669 13.805 0.0972 -0.1412 -0.1465 16075TIP3 OH2 2847 8.725 0.786 7.530 0.2398 -0.0297 -0.8011 16075TIP3 H1 2848 8.774 0.861 7.563 0.5437 -0.8971 0.8473 16075TIP3 H2 2849 8.636 0.819 7.516 -0.2566 0.1828 2.1659 16076TIP3 OH2 2850 3.805 6.711 10.773 0.2728 0.0981 0.2648 16076TIP3 H1 2851 3.893 6.674 10.763 -0.1313 -0.6639 -0.6052 16076TIP3 H2 2852 3.751 6.663 10.711 -0.9299 0.0436 1.3004 16077TIP3 OH2 2853 10.508 2.083 14.023 -0.2570 0.3186 -0.4336 16077TIP3 H1 2854 10.519 2.088 13.928 0.5769 -1.4944 -0.4747 16077TIP3 H2 2855 10.493 1.990 14.041 2.8516 0.0271 1.4521 16078TIP3 OH2 2856 5.656 8.124 13.319 0.3078 0.2069 0.0795 16078TIP3 H1 2857 5.670 8.045 13.371 0.2684 0.3215 0.2672 16078TIP3 H2 2858 5.592 8.098 13.252 0.1258 0.1377 0.2771 16079TIP3 OH2 2859 10.219 9.846 9.965 -0.3156 -0.1672 0.5356 16079TIP3 H1 2860 10.232 9.929 9.919 3.1936 -0.7892 0.1181 16079TIP3 H2 2861 10.204 9.871 10.056 0.1991 0.9629 0.3308 16080TIP3 OH2 2862 4.862 7.537 9.113 -0.1713 -0.6076 0.2551 16080TIP3 H1 2863 4.840 7.448 9.085 -0.5247 -1.2080 2.2592 16080TIP3 H2 2864 4.946 7.527 9.159 0.7002 0.4302 -1.0404 16081TIP3 OH2 2865 5.366 6.120 15.865 0.0971 -0.0792 0.0266 16081TIP3 H1 2866 5.358 6.112 15.770 0.9384 -0.4240 -0.0232 16081TIP3 H2 2867 5.383 6.030 15.895 0.4784 0.1274 0.4336 16082TIP3 OH2 2868 2.868 6.388 7.813 -0.8708 0.1820 -0.4132 16082TIP3 H1 2869 2.809 6.459 7.839 1.2021 1.5999 0.7444 16082TIP3 H2 2870 2.905 6.417 7.730 1.0330 1.2590 0.7262 16083TIP3 OH2 2871 3.374 10.970 13.065 0.0722 -0.2483 0.1543 16083TIP3 H1 2872 3.361 10.888 13.111 -1.3453 -1.2742 -1.8884 16083TIP3 H2 2873 3.285 10.997 13.040 0.6013 1.3961 -0.0693 16084TIP3 OH2 2874 3.807 9.573 15.055 -0.0496 -0.0456 0.6007 16084TIP3 H1 2875 3.788 9.624 14.976 1.2704 -0.2502 0.1301 16084TIP3 H2 2876 3.813 9.639 15.124 0.2132 0.2839 0.2652 16085TIP3 OH2 2877 8.831 5.112 14.807 -0.0358 -0.0923 0.1845 16085TIP3 H1 2878 8.782 5.189 14.776 2.3975 1.4512 -0.1032 16085TIP3 H2 2879 8.801 5.040 14.752 -1.0477 1.0582 -0.8192 16086TIP3 OH2 2880 2.182 10.447 13.679 -0.4515 0.9682 0.0275 16086TIP3 H1 2881 2.173 10.377 13.614 -0.2543 0.3193 0.6868 16086TIP3 H2 2882 2.276 10.463 13.685 -0.5161 1.4927 -0.3293 16087TIP3 OH2 2883 2.123 1.510 8.283 -0.0175 -0.2237 -0.1577 16087TIP3 H1 2884 2.093 1.523 8.194 0.2138 -0.2500 -0.2408 16087TIP3 H2 2885 2.148 1.418 8.286 1.6158 0.1741 -0.5703 16088TIP3 OH2 2886 6.196 4.638 12.094 0.7451 0.2430 0.6547 16088TIP3 H1 2887 6.104 4.621 12.075 0.8378 1.4551 -1.1325 16088TIP3 H2 2888 6.195 4.710 12.157 0.4240 1.7678 -1.0079 16089TIP3 OH2 2889 9.013 7.415 11.427 0.1811 0.2241 -0.2769 16089TIP3 H1 2890 8.971 7.469 11.360 0.5792 -0.1098 -0.8099 16089TIP3 H2 2891 9.102 7.401 11.394 0.3577 -0.0033 0.2880 16090TIP3 OH2 2892 5.121 5.751 11.207 -0.1539 0.0844 0.3876 16090TIP3 H1 2893 5.199 5.799 11.178 -0.0485 -0.7344 -0.7591 16090TIP3 H2 2894 5.152 5.661 11.220 -1.0503 -0.4482 -0.9039 16091TIP3 OH2 2895 11.428 3.334 14.150 -0.3411 -0.3646 -0.0271 16091TIP3 H1 2896 11.434 3.242 14.176 1.1890 -0.5160 -0.7838 16091TIP3 H2 2897 11.439 3.334 14.055 0.0932 0.6225 0.0013 16092TIP3 OH2 2898 9.738 4.911 14.175 0.2262 -0.1127 -0.7234 16092TIP3 H1 2899 9.711 4.821 14.159 -1.2599 0.5440 -2.1731 16092TIP3 H2 2900 9.833 4.906 14.185 0.4454 -1.6175 -2.8496 16093TIP3 OH2 2901 1.618 1.539 9.077 0.4377 -0.7503 -0.5524 16093TIP3 H1 2902 1.545 1.526 9.137 0.3649 3.0037 0.3821 16093TIP3 H2 2903 1.578 1.531 8.990 -1.3463 1.6208 -0.0762 16094TIP3 OH2 2904 7.922 5.939 12.004 0.4866 -0.2892 -0.1565 16094TIP3 H1 2905 7.893 5.850 11.987 1.0165 -0.5976 0.5122 16094TIP3 H2 2906 7.985 5.931 12.076 1.2056 0.5178 -0.6739 16095TIP3 OH2 2907 6.053 0.525 14.830 0.4441 -0.1116 0.7397 16095TIP3 H1 2908 6.087 0.597 14.778 0.0607 0.6632 1.5335 16095TIP3 H2 2909 5.991 0.481 14.772 2.8578 -1.7177 -0.8373 16096TIP3 OH2 2910 11.508 2.161 11.362 -0.2355 0.4792 0.4187 16096TIP3 H1 2911 11.520 2.254 11.377 -0.8653 0.8528 -1.1318 16096TIP3 H2 2912 11.434 2.137 11.417 -0.2928 0.9791 0.5632 16097TIP3 OH2 2913 0.101 2.606 13.747 -0.2794 -0.1388 0.1554 16097TIP3 H1 2914 0.091 2.522 13.703 -1.0925 -0.7387 1.4207 16097TIP3 H2 2915 0.037 2.603 13.818 0.9483 0.7945 1.3559 16098TIP3 OH2 2916 2.583 6.004 12.379 0.5428 -0.0705 -0.3078 16098TIP3 H1 2917 2.552 6.048 12.458 0.0041 -0.8735 -0.0547 16098TIP3 H2 2918 2.582 5.911 12.402 1.5250 -0.2293 -0.8727 16099TIP3 OH2 2919 10.370 11.555 12.762 0.1799 -0.1502 -0.0647 16099TIP3 H1 2920 10.381 11.461 12.750 0.9217 0.0220 -0.8106 16099TIP3 H2 2921 10.435 11.579 12.828 0.5531 -0.0289 -0.4751 16100TIP3 OH2 2922 3.642 9.568 9.955 0.5607 -0.1557 0.2317 16100TIP3 H1 2923 3.688 9.534 10.032 0.0675 -0.0816 0.5662 16100TIP3 H2 2924 3.584 9.635 9.990 -1.2790 -1.6050 0.1452 16101TIP3 OH2 2925 9.143 6.062 13.163 0.3340 -0.4773 0.7264 16101TIP3 H1 2926 9.151 6.038 13.071 2.1590 0.9630 0.4466 16101TIP3 H2 2927 9.073 6.128 13.164 1.2390 0.5376 0.0975 16102TIP3 OH2 2928 9.252 2.837 8.292 -0.3375 0.4024 0.5161 16102TIP3 H1 2929 9.286 2.797 8.372 0.5904 -0.5150 -0.3070 16102TIP3 H2 2930 9.319 2.820 8.226 -0.9268 1.4416 -0.3895 16103TIP3 OH2 2931 8.265 6.599 14.301 0.0593 -0.1951 0.0164 16103TIP3 H1 2932 8.350 6.634 14.276 0.2310 0.7874 1.8366 16103TIP3 H2 2933 8.279 6.560 14.387 -1.6109 1.2163 0.9776 16104TIP3 OH2 2934 10.271 8.515 10.729 0.0658 0.2687 -0.0770 16104TIP3 H1 2935 10.311 8.596 10.761 0.3654 -0.5891 1.8497 16104TIP3 H2 2936 10.248 8.467 10.808 2.2778 -2.7111 -1.0801 16105TIP3 OH2 2937 0.412 0.968 8.069 -0.1583 0.0146 -0.1307 16105TIP3 H1 2938 0.435 1.014 8.150 1.2265 0.9500 -1.0217 16105TIP3 H2 2939 0.478 0.996 8.005 -1.2593 -0.6390 -1.6184 16106TIP3 OH2 2940 4.978 4.440 9.987 -0.0801 -0.2230 -0.3552 16106TIP3 H1 2941 5.041 4.507 9.961 0.4490 -0.8034 -0.6000 16106TIP3 H2 2942 5.009 4.409 10.072 -1.5797 1.3843 0.8271 16107TIP3 OH2 2943 3.463 5.435 13.310 -0.5893 -0.3064 0.2348 16107TIP3 H1 2944 3.550 5.412 13.345 -0.6641 -1.6593 -0.4071 16107TIP3 H2 2945 3.481 5.477 13.227 -0.5279 0.1331 0.4666 16108TIP3 OH2 2946 4.429 8.240 9.247 -0.3302 -0.4674 -0.2643 16108TIP3 H1 2947 4.471 8.181 9.309 1.7343 -0.6595 -1.7639 16108TIP3 H2 2948 4.484 8.237 9.169 -2.7933 -0.2251 -2.1453 16109TIP3 OH2 2949 6.170 7.912 14.183 0.0868 0.0833 0.2287 16109TIP3 H1 2950 6.105 7.880 14.246 1.8999 -1.2428 1.5510 16109TIP3 H2 2951 6.184 7.839 14.123 1.0715 -0.0562 0.5997 16110TIP3 OH2 2952 8.798 10.526 14.622 0.6399 0.3305 0.1235 16110TIP3 H1 2953 8.813 10.433 14.639 1.0926 0.2548 -0.6385 16110TIP3 H2 2954 8.882 10.558 14.589 0.4030 0.9437 0.1075 16111TIP3 OH2 2955 9.179 6.520 8.392 0.3735 -0.6532 0.0808 16111TIP3 H1 2956 9.092 6.496 8.361 -0.0797 -0.2403 0.9844 16111TIP3 H2 2957 9.169 6.531 8.487 1.6113 -1.4916 0.3395 16112TIP3 OH2 2958 9.928 3.431 11.511 0.4751 -0.2930 -0.1910 16112TIP3 H1 2959 9.895 3.496 11.449 0.7928 -0.6012 -0.6923 16112TIP3 H2 2960 10.013 3.466 11.539 0.6923 -0.5345 -0.5371 16113TIP3 OH2 2961 6.458 8.286 15.119 0.0407 -1.2601 0.3333 16113TIP3 H1 2962 6.396 8.348 15.081 -0.5023 -1.5776 0.6969 16113TIP3 H2 2963 6.542 8.332 15.115 -0.4781 -0.1447 1.3710 16114TIP3 OH2 2964 0.853 3.398 9.048 0.0124 0.1133 0.1884 16114TIP3 H1 2965 0.773 3.448 9.066 -0.1852 -0.2653 0.3842 16114TIP3 H2 2966 0.840 3.315 9.094 0.3712 -0.0882 -0.0673 16115TIP3 OH2 2967 4.296 5.882 13.718 0.1691 -0.7986 -0.2145 16115TIP3 H1 2968 4.252 5.883 13.633 0.2545 0.3410 -0.2531 16115TIP3 H2 2969 4.261 5.803 13.761 -0.2309 -1.1290 -1.1072 16116TIP3 OH2 2970 2.001 7.263 11.706 0.1520 -0.3744 -0.0516 16116TIP3 H1 2971 2.056 7.333 11.742 1.1877 -1.4512 0.5409 16116TIP3 H2 2972 2.057 7.186 11.709 -0.8781 -1.1758 -0.9537 16117TIP3 OH2 2973 2.438 7.949 9.742 -0.3395 0.5393 -0.2868 16117TIP3 H1 2974 2.445 8.013 9.813 0.0662 -0.6974 0.8381 16117TIP3 H2 2975 2.445 8.001 9.662 -1.3698 2.0485 0.5526 16118TIP3 OH2 2976 8.539 3.828 12.674 0.7419 -0.8027 0.0192 16118TIP3 H1 2977 8.617 3.813 12.726 -0.2549 -1.4573 1.3721 16118TIP3 H2 2978 8.506 3.740 12.654 1.4001 -0.6130 -2.2660 16119TIP3 OH2 2979 1.666 7.373 10.840 -0.1978 0.7664 -0.0022 16119TIP3 H1 2980 1.590 7.399 10.891 -0.5773 0.0106 -0.1634 16119TIP3 H2 2981 1.632 7.358 10.752 -0.6538 -2.9393 0.6124 16120TIP3 OH2 2982 10.118 5.953 11.775 -0.1393 -0.0584 0.1990 16120TIP3 H1 2983 10.085 6.032 11.817 1.5544 1.1274 -0.6113 16120TIP3 H2 2984 10.200 5.980 11.733 -0.0570 -1.9888 -0.9975 16121TIP3 OH2 2985 1.801 9.111 8.587 0.0139 -0.0162 -0.0523 16121TIP3 H1 2986 1.794 9.119 8.491 -0.2255 0.5093 0.0081 16121TIP3 H2 2987 1.712 9.124 8.618 -0.3918 -2.5764 0.0944 16122TIP3 OH2 2988 1.924 1.145 9.289 -0.3075 -0.0417 -0.1615 16122TIP3 H1 2989 1.875 1.192 9.221 -1.0478 1.2733 1.2132 16122TIP3 H2 2990 1.981 1.212 9.326 1.1210 -1.0886 -0.4061 16123TIP3 OH2 2991 7.282 2.088 9.736 -0.0007 -0.6567 -0.2301 16123TIP3 H1 2992 7.257 2.135 9.657 -0.1441 0.0634 0.2317 16123TIP3 H2 2993 7.200 2.073 9.783 0.0303 -1.5026 -0.4473 16124TIP3 OH2 2994 8.175 10.772 12.646 -0.1849 -0.2455 0.8307 16124TIP3 H1 2995 8.268 10.754 12.633 -0.5520 -1.2430 -0.6637 16124TIP3 H2 2996 8.132 10.690 12.622 -1.4430 0.1484 1.6814 16125TIP3 OH2 2997 8.813 9.847 12.186 -0.2821 -0.4032 -0.5695 16125TIP3 H1 2998 8.833 9.761 12.151 0.7254 -0.1047 -0.7602 16125TIP3 H2 2999 8.898 9.889 12.198 -0.5516 -0.4892 2.2783 16126TIP3 OH2 3000 7.780 3.444 8.703 0.0276 -0.2386 -0.0117 16126TIP3 H1 3001 7.847 3.375 8.709 -0.4677 -0.5806 2.3718 16126TIP3 H2 3002 7.829 3.523 8.680 0.8004 -1.0629 -1.3307 16127TIP3 OH2 3003 10.191 9.694 9.146 -0.0710 -0.3081 -0.1501 16127TIP3 H1 3004 10.277 9.723 9.117 -0.6196 0.5887 -0.9626 16127TIP3 H2 3005 10.194 9.599 9.143 0.8395 -0.2753 -0.3324 16128TIP3 OH2 3006 6.049 4.945 14.678 0.0684 -0.1149 0.4828 16128TIP3 H1 3007 6.088 5.031 14.660 0.2428 0.0930 1.7406 16128TIP3 H2 3008 6.122 4.884 14.671 -0.3357 -0.3997 -1.8984 16129TIP3 OH2 3009 9.270 9.011 8.581 0.1875 0.2184 -0.4945 16129TIP3 H1 3010 9.209 9.074 8.542 -0.0141 -0.0378 -0.5903 16129TIP3 H2 3011 9.354 9.056 8.580 -0.2550 1.1692 0.9893 16130TIP3 OH2 3012 7.167 8.181 13.701 -0.3270 -0.2527 0.1150 16130TIP3 H1 3013 7.239 8.241 13.721 -0.1369 -0.3092 -0.3921 16130TIP3 H2 3014 7.204 8.120 13.637 -0.5768 -0.7949 0.4814 16131TIP3 OH2 3015 8.315 5.437 8.809 0.0098 -0.4784 -0.1132 16131TIP3 H1 3016 8.320 5.389 8.891 0.5737 -0.1770 0.0338 16131TIP3 H2 3017 8.264 5.515 8.830 -0.6832 -0.8719 -0.2895 16132TIP3 OH2 3018 4.992 11.560 14.380 -0.0053 -0.4570 0.0812 16132TIP3 H1 3019 5.032 11.491 14.327 0.2821 -2.1330 2.3645 16132TIP3 H2 3020 4.900 11.558 14.356 0.4490 0.5234 -2.0766 16133TIP3 OH2 3021 1.953 8.246 14.003 -0.0178 -0.1148 0.0464 16133TIP3 H1 3022 1.993 8.246 14.090 0.3672 -2.3408 -0.0817 16133TIP3 H2 3023 1.991 8.323 13.960 2.1492 -0.6387 0.8556 16134TIP3 OH2 3024 8.552 4.769 9.723 -0.1007 0.1182 0.0882 16134TIP3 H1 3025 8.469 4.724 9.712 -0.2196 0.5664 -0.9416 16134TIP3 H2 3026 8.613 4.701 9.753 -1.3247 0.2333 3.1869 16135TIP3 OH2 3027 8.502 7.815 13.988 0.0224 -0.1690 0.8884 16135TIP3 H1 3028 8.409 7.824 14.009 -0.2438 -0.8733 0.0653 16135TIP3 H2 3029 8.544 7.890 14.031 -1.0384 0.6512 0.5374 16136TIP3 OH2 3030 1.748 4.622 12.372 0.0272 -0.2588 0.5385 16136TIP3 H1 3031 1.774 4.540 12.414 2.2483 0.5817 0.9808 16136TIP3 H2 3032 1.718 4.678 12.443 -0.1294 -0.2119 0.4358 16137TIP3 OH2 3033 4.127 6.608 12.096 0.3158 0.4753 0.8894 16137TIP3 H1 3034 4.171 6.558 12.027 0.4868 -0.2322 1.5011 16137TIP3 H2 3035 4.064 6.547 12.134 -0.1005 1.0016 1.0593 16138TIP3 OH2 3036 7.493 3.761 13.682 -0.2094 0.5828 -0.0330 16138TIP3 H1 3037 7.516 3.743 13.591 -0.1919 1.0494 -0.1204 16138TIP3 H2 3038 7.507 3.855 13.693 -2.7578 1.0661 -0.3150 16139TIP3 OH2 3039 7.123 1.343 7.658 -0.3027 0.1162 -0.3191 16139TIP3 H1 3040 7.032 1.326 7.633 -0.0903 -0.1536 -0.9256 16139TIP3 H2 3041 7.139 1.284 7.731 -0.5295 -0.0406 -0.3946 16140TIP3 OH2 3042 10.174 10.067 15.358 0.2674 0.1330 0.1630 16140TIP3 H1 3043 10.100 10.128 15.349 0.2943 0.0417 -0.7510 16140TIP3 H2 3044 10.227 10.083 15.280 1.3168 0.3193 0.8958 16141TIP3 OH2 3045 2.722 8.503 13.570 0.0401 0.1954 0.4755 16141TIP3 H1 3046 2.793 8.566 13.552 -0.9267 1.4542 0.9397 16141TIP3 H2 3047 2.748 8.462 13.653 0.4966 0.2466 0.3649 16142TIP3 OH2 3048 8.894 3.734 13.881 -0.3727 0.3006 -1.0296 16142TIP3 H1 3049 8.834 3.775 13.943 -0.2797 -1.6245 0.4219 16142TIP3 H2 3050 8.978 3.730 13.927 -0.5230 -1.9935 -0.8380 16143TIP3 OH2 3051 0.179 1.324 10.888 -0.3933 0.4159 -0.1187 16143TIP3 H1 3052 0.262 1.351 10.928 -0.2743 -0.6529 0.3723 16143TIP3 H2 3053 0.173 1.378 10.808 -0.3857 2.1773 1.0184 16144TIP3 OH2 3054 5.705 2.359 10.303 0.5268 0.0111 0.0446 16144TIP3 H1 3055 5.723 2.435 10.360 1.3440 -0.2629 0.1653 16144TIP3 H2 3056 5.788 2.344 10.258 0.8718 -1.8163 1.2152 16145TIP3 OH2 3057 6.403 2.709 12.816 0.1031 0.4686 -0.0787 16145TIP3 H1 3058 6.404 2.629 12.870 -0.2149 0.2904 -0.3338 16145TIP3 H2 3059 6.430 2.679 12.729 0.0045 0.6458 -0.1699 16146TIP3 OH2 3060 7.980 9.835 9.804 -0.3482 0.0560 -0.2887 16146TIP3 H1 3061 8.041 9.769 9.835 -0.9753 -0.2827 0.2331 16146TIP3 H2 3062 7.946 9.800 9.722 0.7294 0.6028 -0.9937 16147TIP3 OH2 3063 2.687 9.061 10.408 -0.8556 -0.6003 -0.5567 16147TIP3 H1 3064 2.695 8.984 10.353 -0.9340 -0.4272 -0.8084 16147TIP3 H2 3065 2.679 9.026 10.497 -2.7004 -0.9467 -0.8303 16148TIP3 OH2 3066 0.823 1.213 10.352 -0.1887 -0.6903 0.3116 16148TIP3 H1 3067 0.872 1.189 10.273 0.1956 0.1204 0.2829 16148TIP3 H2 3068 0.737 1.241 10.319 -0.1100 -0.5806 0.1949 16149TIP3 OH2 3069 7.889 7.513 8.544 -0.2378 -0.4274 0.4322 16149TIP3 H1 3070 7.864 7.439 8.488 -0.3202 0.1072 -0.2500 16149TIP3 H2 3071 7.973 7.542 8.508 -1.5676 1.6717 -1.2437 16150TIP3 OH2 3072 5.016 8.588 12.129 -0.1769 -0.3272 -0.2682 16150TIP3 H1 3073 4.933 8.600 12.083 -0.0649 1.0107 -0.1510 16150TIP3 H2 3074 5.007 8.503 12.172 -0.5169 -1.3639 -2.2389 16151TIP3 OH2 3075 1.589 11.039 9.532 0.1714 0.0813 0.2260 16151TIP3 H1 3076 1.679 11.069 9.539 -0.2423 2.5462 -2.8206 16151TIP3 H2 3077 1.540 11.095 9.592 0.1934 1.7275 -1.2076 16152TIP3 OH2 3078 5.717 3.354 10.281 0.0715 0.1611 -0.4248 16152TIP3 H1 3079 5.732 3.394 10.195 1.4991 -1.7063 -1.0928 16152TIP3 H2 3080 5.694 3.264 10.262 0.8270 -0.4013 1.1757 16153TIP3 OH2 3081 10.486 4.595 14.164 0.1528 0.2698 -0.1817 16153TIP3 H1 3082 10.573 4.558 14.179 0.4989 0.0090 -2.4916 16153TIP3 H2 3083 10.445 4.534 14.102 -0.5258 1.9377 -1.4437 16154TIP3 OH2 3084 4.524 6.495 14.522 0.5427 -0.0339 0.3719 16154TIP3 H1 3085 4.572 6.512 14.441 -2.6943 -0.9948 -1.9636 16154TIP3 H2 3086 4.478 6.576 14.541 1.5993 0.3241 1.5925 16155TIP3 OH2 3087 6.946 2.404 14.258 -0.3593 0.3001 -0.0113 16155TIP3 H1 3088 6.941 2.453 14.340 -0.9989 -0.7783 0.6157 16155TIP3 H2 3089 6.892 2.455 14.197 -0.1438 0.9397 0.3196 16156TIP3 OH2 3090 11.446 7.942 9.232 0.2608 0.1331 0.0399 16156TIP3 H1 3091 11.522 7.936 9.290 1.5289 0.6618 -1.4999 16156TIP3 H2 3092 11.475 7.904 9.149 -1.8823 -1.7332 0.0236 16157TIP3 OH2 3093 2.975 1.482 14.638 0.0522 -0.1049 0.6883 16157TIP3 H1 3094 3.050 1.535 14.665 1.6066 -2.1419 0.5794 16157TIP3 H2 3095 3.003 1.391 14.649 -1.5736 -0.9890 -1.5086 16158TIP3 OH2 3096 4.632 3.897 12.959 0.0298 -0.7092 0.2380 16158TIP3 H1 3097 4.716 3.891 13.005 0.9311 2.1361 -0.8163 16158TIP3 H2 3098 4.618 3.991 12.947 -1.7990 -1.2027 -2.3669 16159TIP3 OH2 3099 9.569 5.213 9.819 -0.2828 -0.0216 -0.3239 16159TIP3 H1 3100 9.530 5.290 9.778 0.1921 0.6103 0.3690 16159TIP3 H2 3101 9.503 5.182 9.880 0.7209 1.8985 1.9085 16160TIP3 OH2 3102 7.958 4.778 9.440 0.1780 -0.2136 0.3942 16160TIP3 H1 3103 7.989 4.859 9.482 0.5588 0.4065 -0.9928 16160TIP3 H2 3104 7.966 4.711 9.507 -1.8069 1.1899 2.1844 16161TIP3 OH2 3105 4.005 2.064 10.520 0.2858 0.2622 0.3932 16161TIP3 H1 3106 3.981 2.052 10.428 -2.3916 -0.0678 1.0607 16161TIP3 H2 3107 4.053 1.984 10.543 -0.0959 -0.2108 -0.4083 16162TIP3 OH2 3108 7.381 3.588 8.599 0.1751 -0.2789 -0.7356 16162TIP3 H1 3109 7.398 3.525 8.669 -0.2427 -0.9682 -1.2494 16162TIP3 H2 3110 7.455 3.649 8.604 0.1641 -0.3336 0.2864 16163TIP3 OH2 3111 10.249 0.699 10.581 -0.0157 0.7225 -0.0613 16163TIP3 H1 3112 10.320 0.743 10.535 -0.6304 -0.0836 -1.8832 16163TIP3 H2 3113 10.292 0.636 10.638 0.7696 0.6978 -0.6666 16164TIP3 OH2 3114 11.096 7.474 14.079 0.2842 0.4564 -0.3557 16164TIP3 H1 3115 11.019 7.500 14.029 -0.0921 0.0585 0.0215 16164TIP3 H2 3116 11.154 7.551 14.074 -0.2932 0.8993 -0.3061 16165TIP3 OH2 3117 2.425 4.513 7.504 0.0853 0.3791 0.2048 16165TIP3 H1 3118 2.419 4.521 7.409 1.8587 2.2852 0.1730 16165TIP3 H2 3119 2.484 4.439 7.517 0.4809 0.6101 -0.2241 16166TIP3 OH2 3120 10.365 10.630 10.859 0.3177 -0.2067 0.0138 16166TIP3 H1 3121 10.273 10.602 10.858 0.3972 -0.5170 0.7175 16166TIP3 H2 3122 10.379 10.660 10.949 0.5354 1.0938 -0.4399 16167TIP3 OH2 3123 0.478 8.914 14.168 0.1123 -0.4287 -0.3430 16167TIP3 H1 3124 0.475 8.829 14.124 -0.2323 0.1327 -1.4527 16167TIP3 H2 3125 0.538 8.966 14.115 1.2140 -0.3096 0.9672 16168TIP3 OH2 3126 0.549 6.135 10.733 0.5428 -0.5065 0.0162 16168TIP3 H1 3127 0.509 6.184 10.661 -0.2164 -0.2207 0.6266 16168TIP3 H2 3128 0.642 6.130 10.709 0.5744 0.8780 -0.2519 16169TIP3 OH2 3129 6.999 4.396 13.785 -0.0135 -0.3182 -0.8397 16169TIP3 H1 3130 7.080 4.444 13.805 -1.4441 1.8006 0.2316 16169TIP3 H2 3131 6.960 4.444 13.712 -0.8700 -0.5732 -0.5597 16170TIP3 OH2 3132 10.157 9.636 7.217 -0.1527 -0.3936 -0.6073 16170TIP3 H1 3133 10.067 9.664 7.200 0.0604 0.6961 -0.0069 16170TIP3 H2 3134 10.208 9.716 7.214 0.5826 -0.7984 0.5263 16171TIP3 OH2 3135 2.287 8.285 12.352 0.0487 -0.3177 -0.2277 16171TIP3 H1 3136 2.286 8.239 12.268 -0.3688 -1.3152 0.3119 16171TIP3 H2 3137 2.304 8.377 12.329 -1.3377 -0.3448 -1.5278 16172TIP3 OH2 3138 5.134 4.880 14.381 0.2634 0.8359 0.0856 16172TIP3 H1 3139 5.157 4.925 14.299 0.3509 -0.1434 -0.4385 16172TIP3 H2 3140 5.042 4.903 14.395 -0.7202 -1.4480 -1.9828 16173TIP3 OH2 3141 9.000 4.413 8.520 -0.1987 0.0744 -0.0323 16173TIP3 H1 3142 8.938 4.422 8.593 1.3074 1.8555 1.1341 16173TIP3 H2 3143 9.009 4.502 8.486 0.0103 -0.5451 -1.6663 16174TIP3 OH2 3144 3.028 10.865 10.533 0.4215 0.1449 0.0808 16174TIP3 H1 3145 3.113 10.909 10.540 0.4639 -0.1327 1.4423 16174TIP3 H2 3146 2.970 10.914 10.591 0.3018 -1.1617 1.1088 16175TIP3 OH2 3147 5.612 2.276 8.747 -0.5458 0.1771 -0.1056 16175TIP3 H1 3148 5.602 2.183 8.768 -0.4904 0.3918 0.9304 16175TIP3 H2 3149 5.523 2.306 8.728 -0.9376 0.4341 1.9193 16176TIP3 OH2 3150 4.772 3.843 9.844 -0.0943 0.1411 0.1119 16176TIP3 H1 3151 4.802 3.895 9.919 0.7223 -0.2150 0.0407 16176TIP3 H2 3152 4.677 3.834 9.857 0.1182 -0.3939 1.4011 16177TIP3 OH2 3153 1.622 9.656 12.597 -0.5689 -0.2930 -0.3440 16177TIP3 H1 3154 1.565 9.691 12.666 -1.8372 -1.1610 -0.9115 16177TIP3 H2 3155 1.659 9.576 12.636 -0.3085 -0.1211 -0.2367 16178TIP3 OH2 3156 1.201 1.764 11.605 -0.0403 -0.5644 0.5716 16178TIP3 H1 3157 1.271 1.823 11.578 -0.4769 0.6244 1.9002 16178TIP3 H2 3158 1.246 1.686 11.636 0.6433 -0.2662 0.3460 16179TIP3 OH2 3159 9.989 4.106 11.924 0.6421 -0.0480 0.5117 16179TIP3 H1 3160 9.944 4.033 11.968 -2.8012 2.5802 1.7997 16179TIP3 H2 3161 10.041 4.147 11.993 1.1911 -0.2506 0.2230 16180TIP3 OH2 3162 4.202 5.546 10.234 0.2347 -0.3444 -0.6117 16180TIP3 H1 3163 4.224 5.608 10.304 1.9098 -1.8833 0.3108 16180TIP3 H2 3164 4.213 5.597 10.153 -0.8894 1.2230 0.1820 16181TIP3 OH2 3165 4.661 5.119 14.322 -0.6135 0.6491 -0.1978 16181TIP3 H1 3166 4.656 5.206 14.361 3.7256 1.7829 -1.5132 16181TIP3 H2 3167 4.664 5.059 14.397 -1.3975 1.8534 0.8351 16182TIP3 OH2 3168 8.128 11.182 11.380 0.0286 0.1857 0.0639 16182TIP3 H1 3169 8.108 11.116 11.314 1.7891 -0.2875 -0.0302 16182TIP3 H2 3170 8.042 11.207 11.415 -0.8733 -0.1768 -1.7657 16183TIP3 OH2 3171 7.317 0.495 9.110 0.6073 0.1708 -0.1115 16183TIP3 H1 3172 7.340 0.484 9.017 1.3160 -0.1378 0.0956 16183TIP3 H2 3173 7.365 0.573 9.138 -1.3101 1.5962 -0.5412 16184TIP3 OH2 3174 6.840 2.544 12.374 -0.1342 0.1147 0.6534 16184TIP3 H1 3175 6.803 2.611 12.316 -0.2256 -2.8624 -3.1156 16184TIP3 H2 3176 6.783 2.467 12.361 0.2358 -0.9910 4.3638 16185TIP3 OH2 3177 10.390 10.931 8.106 -0.5314 0.1675 0.1936 16185TIP3 H1 3178 10.473 10.905 8.066 -0.3281 1.1138 -0.0444 16185TIP3 H2 3179 10.413 11.007 8.159 -1.1561 0.1166 0.5398 16186TIP3 OH2 3180 4.529 1.658 10.793 -0.5322 -0.2006 0.0120 16186TIP3 H1 3181 4.452 1.625 10.746 -0.8510 0.6905 -0.1030 16186TIP3 H2 3182 4.511 1.640 10.885 -2.2301 2.5441 0.3258 16187TIP3 OH2 3183 8.230 3.845 13.536 -0.2161 -0.7632 -0.3712 16187TIP3 H1 3184 8.236 3.882 13.624 1.9902 0.0471 -0.7991 16187TIP3 H2 3185 8.237 3.751 13.549 -0.6097 -0.6986 0.3526 16188TIP3 OH2 3186 3.548 9.831 9.973 0.5192 0.1024 -0.0007 16188TIP3 H1 3187 3.594 9.872 10.046 0.3425 -0.8393 0.6576 16188TIP3 H2 3188 3.487 9.899 9.943 -0.1496 0.1659 1.4134 16189TIP3 OH2 3189 11.449 10.087 14.420 -0.1916 -0.3816 0.3124 16189TIP3 H1 3190 11.514 10.018 14.428 -0.9634 -1.2675 -0.6515 16189TIP3 H2 3191 11.380 10.048 14.366 -1.3326 0.6532 0.9779 16190TIP3 OH2 3192 0.919 8.359 13.292 0.0572 -0.2312 0.7101 16190TIP3 H1 3193 0.833 8.393 13.268 0.8904 0.7020 -1.1163 16190TIP3 H2 3194 0.918 8.268 13.263 -0.1308 -0.0702 0.2086 16191TIP3 OH2 3195 0.333 8.408 8.296 -0.3782 -0.4490 -0.0071 16191TIP3 H1 3196 0.368 8.340 8.238 -0.8633 -0.2601 -0.5325 16191TIP3 H2 3197 0.241 8.417 8.270 0.0803 1.6097 -1.1446 16192TIP3 OH2 3198 8.631 7.563 13.476 0.3006 -0.2339 0.5713 16192TIP3 H1 3199 8.712 7.600 13.510 0.3467 1.8994 -1.5555 16192TIP3 H2 3200 8.649 7.549 13.383 -1.5331 -0.3582 0.2035 16193TIP3 OH2 3201 7.245 5.465 10.175 0.1508 -0.1084 0.3864 16193TIP3 H1 3202 7.309 5.529 10.143 1.1003 -0.9431 0.5772 16193TIP3 H2 3203 7.202 5.509 10.248 -1.5284 1.5408 -1.4802 16194TIP3 OH2 3204 10.750 11.161 9.818 -0.2341 -0.4791 0.5478 16194TIP3 H1 3205 10.800 11.233 9.857 -0.2960 -0.3473 0.3875 16194TIP3 H2 3206 10.659 11.192 9.820 -0.3968 -0.9929 1.4405 16195TIP3 OH2 3207 11.055 3.097 12.181 -0.0566 0.2525 0.2210 16195TIP3 H1 3208 11.088 3.141 12.103 -0.0492 -1.0596 -0.5523 16195TIP3 H2 3209 11.032 3.168 12.242 1.1681 1.2576 -0.4582 16196TIP3 OH2 3210 2.209 6.130 13.416 0.4422 0.2419 -0.0633 16196TIP3 H1 3211 2.115 6.150 13.413 0.5604 1.0283 1.0574 16196TIP3 H2 3212 2.230 6.129 13.509 1.4385 -0.4712 -0.2918 16197TIP3 OH2 3213 3.963 4.297 11.593 0.2730 0.3952 -0.3173 16197TIP3 H1 3214 4.035 4.343 11.550 1.4242 -1.3296 -0.3425 16197TIP3 H2 3215 3.993 4.207 11.600 -1.7054 -0.2800 0.1390 16198TIP3 OH2 3216 7.802 9.111 13.940 -0.3628 -0.3216 -0.2373 16198TIP3 H1 3217 7.769 9.167 14.011 -1.7715 -0.1361 -1.0225 16198TIP3 H2 3218 7.897 9.114 13.950 -0.4468 1.5224 0.2693 16199TIP3 OH2 3219 5.715 0.303 12.002 -0.3267 0.3130 0.1192 16199TIP3 H1 3220 5.728 0.265 11.915 -1.7446 -0.8514 0.3548 16199TIP3 H2 3221 5.794 0.354 12.019 -0.4594 1.4693 -2.2806 16200TIP3 OH2 3222 7.974 1.680 14.106 0.3073 -0.4569 0.0152 16200TIP3 H1 3223 7.935 1.593 14.097 -1.0066 0.1335 -0.2872 16200TIP3 H2 3224 7.909 1.730 14.156 1.1011 0.3174 0.2930 16201TIP3 OH2 3225 11.179 2.975 7.348 -0.0630 -0.0954 0.1419 16201TIP3 H1 3226 11.217 3.050 7.393 0.9113 0.1529 -1.0505 16201TIP3 H2 3227 11.174 3.001 7.256 -0.5027 -1.1853 -0.1660 16202TIP3 OH2 3228 2.333 10.005 12.116 -0.5240 -0.1672 0.2093 16202TIP3 H1 3229 2.240 10.025 12.124 -0.3018 0.1362 3.2768 16202TIP3 H2 3230 2.377 10.089 12.124 0.0622 -0.3036 -1.2496 16203TIP3 OH2 3231 7.687 10.218 10.605 -1.0234 -0.4444 0.1934 16203TIP3 H1 3232 7.604 10.179 10.630 -0.8946 -1.5883 -1.0581 16203TIP3 H2 3233 7.754 10.158 10.639 -0.8052 -0.9827 -1.1327 16204TIP3 OH2 3234 5.100 6.533 11.767 0.6236 0.4429 0.4002 16204TIP3 H1 3235 5.063 6.560 11.852 -2.6269 0.1842 -0.8106 16204TIP3 H2 3236 5.060 6.448 11.750 0.1470 1.0899 -1.9716 16205TIP3 OH2 3237 8.469 6.505 13.219 -0.3714 0.1154 0.2637 16205TIP3 H1 3238 8.380 6.536 13.208 0.1247 1.5997 0.2735 16205TIP3 H2 3239 8.488 6.518 13.312 -1.1692 -3.1688 1.0408 16206TIP3 OH2 3240 5.613 7.166 13.421 0.0270 0.3102 -0.6609 16206TIP3 H1 3241 5.526 7.165 13.461 0.1600 0.3408 -0.3596 16206TIP3 H2 3242 5.607 7.230 13.350 0.1681 1.3566 0.2276 16207TIP3 OH2 3243 3.167 2.947 11.197 -0.3766 0.1167 -0.8942 16207TIP3 H1 3244 3.173 2.941 11.102 -0.1638 0.2448 -0.8900 16207TIP3 H2 3245 3.258 2.938 11.227 -0.5850 -1.3332 -0.6229 16208TIP3 OH2 3246 8.121 1.602 8.635 0.1295 0.1391 0.5856 16208TIP3 H1 3247 8.028 1.625 8.635 0.0258 -0.1529 -1.1927 16208TIP3 H2 3248 8.157 1.646 8.559 1.5209 0.4050 1.3560 16209TIP3 OH2 3249 6.745 0.024 14.234 -0.1837 0.2248 0.1086 16209TIP3 H1 3250 6.812 0.092 14.243 -0.1808 0.1099 1.1779 16209TIP3 H2 3251 6.791 -0.057 14.259 -0.5531 0.0579 0.2506 16210TIP3 OH2 3252 8.920 0.335 9.206 -0.1621 0.3610 0.0252 16210TIP3 H1 3253 8.900 0.313 9.114 -0.3557 0.9210 -0.0670 16210TIP3 H2 3254 8.885 0.423 9.218 -1.3500 -0.2180 1.0296 16211TIP3 OH2 3255 6.717 8.833 14.495 -0.1950 0.3290 0.2347 16211TIP3 H1 3256 6.710 8.791 14.410 2.3818 0.0627 0.0718 16211TIP3 H2 3257 6.723 8.761 14.558 2.6604 0.3426 0.1038 16212TIP3 OH2 3258 5.027 11.098 7.947 -0.1720 -0.2195 -0.1255 16212TIP3 H1 3259 5.091 11.137 7.888 -0.6119 0.4886 -0.1594 16212TIP3 H2 3260 4.967 11.050 7.890 -0.5998 0.4674 -0.2809 16213TIP3 OH2 3261 11.323 2.520 10.812 -0.2675 -0.3070 -0.3231 16213TIP3 H1 3262 11.380 2.480 10.877 -0.5859 0.0426 0.1776 16213TIP3 H2 3263 11.263 2.450 10.786 -0.5765 -0.2571 0.2601 16214TIP3 OH2 3264 9.304 8.933 12.566 -0.0266 0.1740 0.4615 16214TIP3 H1 3265 9.289 8.841 12.544 -1.2967 0.2518 0.9625 16214TIP3 H2 3266 9.306 8.978 12.482 0.0007 -0.2222 0.2496 16215TIP3 OH2 3267 4.116 10.198 9.278 -0.0776 0.7554 -0.1573 16215TIP3 H1 3268 4.113 10.128 9.213 -0.7857 -1.5517 2.1874 16215TIP3 H2 3269 4.196 10.181 9.328 0.0312 1.9977 0.1329 16216TIP3 OH2 3270 8.022 7.031 12.836 0.3369 -0.1158 -0.3699 16216TIP3 H1 3271 8.041 7.061 12.925 0.2424 -1.6047 0.1790 16216TIP3 H2 3272 8.039 7.108 12.781 1.3005 0.5669 0.8173 16217TIP3 OH2 3273 10.086 9.431 10.192 0.2416 0.3802 0.1366 16217TIP3 H1 3274 9.994 9.442 10.170 0.4322 0.3515 -0.6969 16217TIP3 H2 3275 10.116 9.359 10.137 1.1372 1.3746 -0.7271 16218TIP3 OH2 3276 6.731 6.088 12.534 0.0786 0.2700 -0.8178 16218TIP3 H1 3277 6.727 5.992 12.526 5.8083 -0.2983 -0.8870 16218TIP3 H2 3278 6.725 6.104 12.628 0.2496 -0.2820 -0.7085 16219TIP3 OH2 3279 2.509 10.715 9.782 0.3323 -0.0690 -0.3772 16219TIP3 H1 3280 2.546 10.794 9.823 0.8519 0.0378 -1.0500 16219TIP3 H2 3281 2.533 10.644 9.841 1.2743 0.0546 -0.6089 16220TIP3 OH2 3282 11.283 11.082 10.168 -0.2246 -0.1357 0.3378 16220TIP3 H1 3283 11.342 11.152 10.139 0.2461 -1.3806 -1.9814 16220TIP3 H2 3284 11.195 11.117 10.152 -0.0177 0.3111 0.1453 16221TIP3 OH2 3285 7.684 7.459 10.093 0.0648 0.0478 0.0408 16221TIP3 H1 3286 7.737 7.396 10.142 -1.3140 0.0727 1.6474 16221TIP3 H2 3287 7.601 7.463 10.141 -0.7305 1.3622 -1.3622 16222TIP3 OH2 3288 0.015 1.272 13.265 -0.1831 0.7291 -0.1524 16222TIP3 H1 3289 -0.065 1.303 13.308 -0.0900 -1.4771 1.8232 16222TIP3 H2 3290 0.057 1.216 13.330 0.7266 -1.7118 -2.6369 16223TIP3 OH2 3291 10.949 2.845 12.793 -0.3655 -0.2679 0.2142 16223TIP3 H1 3292 10.874 2.901 12.771 -0.2856 0.6510 2.0252 16223TIP3 H2 3293 10.974 2.804 12.711 -2.5618 -0.2404 -0.5311 16224TIP3 OH2 3294 7.716 7.770 13.896 0.4564 -0.1132 0.1899 16224TIP3 H1 3295 7.809 7.790 13.907 0.5361 -0.3478 -0.0485 16224TIP3 H2 3296 7.702 7.768 13.801 -0.2663 2.0728 0.2007 16225TIP3 OH2 3297 5.887 8.373 10.375 -0.0896 1.0224 -0.1742 16225TIP3 H1 3298 5.964 8.350 10.324 -0.3726 1.6014 -0.8756 16225TIP3 H2 3299 5.884 8.307 10.445 0.4405 0.3643 -0.7582 16226TIP3 OH2 3300 9.118 5.480 13.804 -0.3457 -0.2645 -0.4132 16226TIP3 H1 3301 9.205 5.515 13.826 -0.7334 0.0556 0.6618 16226TIP3 H2 3302 9.058 5.528 13.860 -1.2200 -0.5392 -1.0977 16227TIP3 OH2 3303 9.893 5.896 8.057 -0.2601 -0.5243 -0.1646 16227TIP3 H1 3304 9.906 5.931 7.969 0.1773 -0.6564 -0.1527 16227TIP3 H2 3305 9.977 5.856 8.080 -1.2973 -3.3429 -0.9325 16228TIP3 OH2 3306 11.530 10.326 9.160 0.2950 0.1539 0.1041 16228TIP3 H1 3307 11.623 10.330 9.139 0.4777 1.2798 0.9930 16228TIP3 H2 3308 11.521 10.382 9.237 -1.2627 0.8384 -0.5232 16229TIP3 OH2 3309 9.879 8.470 13.477 0.2552 -0.6003 -0.8831 16229TIP3 H1 3310 9.918 8.528 13.542 1.7729 -0.5000 -1.8352 16229TIP3 H2 3311 9.954 8.434 13.428 -0.7878 -1.2547 -2.0681 16230TIP3 OH2 3312 7.319 2.419 10.755 -0.0459 0.0899 0.2136 16230TIP3 H1 3313 7.234 2.460 10.770 0.8259 1.3568 2.3252 16230TIP3 H2 3314 7.377 2.492 10.733 1.1700 -0.1578 2.2627 16231TIP3 OH2 3315 5.234 3.773 18.831 0.1235 0.4887 -0.3227 16231TIP3 H1 3316 5.141 3.769 18.809 0.4026 -0.1388 -1.4540 16231TIP3 H2 3317 5.275 3.707 18.775 1.2202 0.5629 0.3558 16232TIP3 OH2 3318 0.508 10.946 8.321 0.0525 0.1310 0.8302 16232TIP3 H1 3319 0.499 10.929 8.414 -1.1606 -4.0565 0.1351 16232TIP3 H2 3320 0.444 11.015 8.303 -1.2154 -0.4579 2.7682 16233TIP3 OH2 3321 2.671 1.170 14.095 0.1627 0.1147 -0.1605 16233TIP3 H1 3322 2.650 1.170 14.188 0.9042 0.1078 0.0110 16233TIP3 H2 3323 2.703 1.081 14.077 -1.7109 -0.4638 -0.8341 16234TIP3 OH2 3324 8.068 3.612 10.332 -0.6145 0.1651 0.1046 16234TIP3 H1 3325 7.976 3.639 10.328 -0.1092 2.3960 1.7665 16234TIP3 H2 3326 8.084 3.596 10.425 0.5356 -0.9468 -0.2494 16235TIP3 OH2 3327 6.094 3.982 14.132 -0.1245 0.1825 0.6145 16235TIP3 H1 3328 6.091 3.887 14.145 0.4419 0.1180 0.2928 16235TIP3 H2 3329 6.018 4.001 14.077 -0.8424 0.0619 1.5334 16236TIP3 OH2 3330 10.888 0.688 8.501 0.3527 0.5878 -0.3098 16236TIP3 H1 3331 10.847 0.647 8.577 2.4267 -0.9976 0.0534 16236TIP3 H2 3332 10.852 0.640 8.426 2.6258 -2.0054 0.0986 16237TIP3 OH2 3333 3.111 10.933 0.423 0.2101 0.9798 0.4341 16237TIP3 H1 3334 3.068 10.928 0.508 -0.5344 0.4111 0.0297 16237TIP3 H2 3335 3.048 10.898 0.361 0.5157 1.9315 -0.4557 16238TIP3 OH2 3336 1.500 0.927 9.239 -1.0972 -0.9065 -0.4177 16238TIP3 H1 3337 1.500 0.832 9.244 2.2136 -0.9893 3.1944 16238TIP3 H2 3338 1.589 0.950 9.212 -1.1085 1.0653 0.9356 16239TIP3 OH2 3339 5.911 4.797 9.845 0.3432 0.4124 0.0861 16239TIP3 H1 3340 5.903 4.731 9.776 -0.8886 0.4117 0.1936 16239TIP3 H2 3341 5.913 4.746 9.927 -1.4166 0.4780 0.2229 16240TIP3 OH2 3342 11.395 5.182 8.284 0.2958 0.3358 -0.2434 16240TIP3 H1 3343 11.301 5.161 8.282 0.0643 1.3703 -1.8387 16240TIP3 H2 3344 11.438 5.097 8.278 -0.4373 -0.3878 2.8400 16241TIP3 OH2 3345 4.240 1.211 13.851 -0.4506 0.0691 -0.5613 16241TIP3 H1 3346 4.185 1.148 13.805 0.0149 -0.9469 0.2368 16241TIP3 H2 3347 4.315 1.160 13.881 -0.3487 0.8728 0.6200 16242TIP3 OH2 3348 0.657 10.093 9.362 -0.1526 -0.8802 0.3308 16242TIP3 H1 3349 0.681 10.126 9.275 0.8913 -0.1699 0.8731 16242TIP3 H2 3350 0.712 10.016 9.374 -0.2443 -0.9368 0.3835 16243TIP3 OH2 3351 3.264 9.169 13.096 -0.0935 -0.1667 0.5555 16243TIP3 H1 3352 3.263 9.164 13.191 -0.1475 -2.5250 0.5099 16243TIP3 H2 3353 3.356 9.160 13.072 0.1367 2.1955 0.3782 16244TIP3 OH2 3354 5.830 3.095 9.978 0.0615 -0.1509 0.0741 16244TIP3 H1 3355 5.775 3.169 10.003 0.9084 0.2547 0.7945 16244TIP3 H2 3356 5.787 3.058 9.901 -1.1393 0.2354 0.5337 16245TIP3 OH2 3357 0.984 11.467 12.594 0.0550 0.3268 0.5019 16245TIP3 H1 3358 0.992 11.441 12.502 0.6627 -0.7934 0.8536 16245TIP3 H2 3359 0.984 11.384 12.642 0.1743 0.9204 1.5449 16246TIP3 OH2 3360 3.646 10.114 11.863 -0.2148 -0.4809 0.3827 16246TIP3 H1 3361 3.684 10.029 11.883 0.1270 -0.7731 -1.3469 16246TIP3 H2 3362 3.697 10.147 11.789 -1.7177 0.2275 -0.3998 16247TIP3 OH2 3363 3.883 8.339 1.574 0.1345 0.1835 -0.0319 16247TIP3 H1 3364 3.907 8.388 1.654 0.6721 -0.6810 0.3553 16247TIP3 H2 3365 3.821 8.396 1.529 -0.6639 0.4238 1.3188 16248TIP3 OH2 3366 4.987 9.396 9.132 0.1140 -0.0783 0.5407 16248TIP3 H1 3367 5.076 9.361 9.130 -0.7558 -2.4775 0.7476 16248TIP3 H2 3368 4.971 9.425 9.042 0.9691 0.0206 0.4141 16249TIP3 OH2 3369 2.099 9.790 11.996 -0.0718 0.0007 0.4414 16249TIP3 H1 3370 2.122 9.790 12.089 1.5920 -0.0547 0.0687 16249TIP3 H2 3371 2.073 9.880 11.978 -0.0904 0.0871 0.8884 16250TIP3 OH2 3372 8.538 8.217 11.945 0.2732 -0.1102 0.2552 16250TIP3 H1 3373 8.570 8.305 11.964 0.4862 -0.4866 1.8074 16250TIP3 H2 3374 8.541 8.172 12.030 1.2186 -1.9466 -0.7015 16251TIP3 OH2 3375 11.400 8.145 13.832 -0.1720 0.1044 0.4994 16251TIP3 H1 3376 11.340 8.213 13.863 -0.1238 0.4746 -0.2188 16251TIP3 H2 3377 11.353 8.063 13.849 -0.8185 0.3811 0.0767 16252TIP3 OH2 3378 8.101 5.825 8.393 -0.0446 -0.0130 0.1649 16252TIP3 H1 3379 8.133 5.902 8.347 2.5292 -1.8805 -1.4544 16252TIP3 H2 3380 8.019 5.853 8.432 0.9302 3.6072 -0.0237 16253TIP3 OH2 3381 3.904 9.246 8.201 -0.6228 0.1624 -0.5870 16253TIP3 H1 3382 3.948 9.317 8.247 1.2294 -0.8554 -0.6754 16253TIP3 H2 3383 3.903 9.273 8.109 0.8528 -0.2597 -0.7482 16254TIP3 OH2 3384 10.450 4.357 10.276 0.5088 0.8394 -0.5398 16254TIP3 H1 3385 10.367 4.378 10.319 1.0683 -0.5308 1.3531 16254TIP3 H2 3386 10.431 4.280 10.222 0.3924 0.9988 -0.7294 16255TIP3 OH2 3387 3.787 5.003 10.724 0.3591 -0.2338 -0.0318 16255TIP3 H1 3388 3.878 5.005 10.754 0.3866 -0.3145 -0.1092 16255TIP3 H2 3389 3.753 4.920 10.759 -0.2757 0.7053 1.7231 16256TIP3 OH2 3390 1.850 2.645 8.338 -0.4879 0.0865 -0.1990 16256TIP3 H1 3391 1.844 2.737 8.312 0.0115 -0.5367 -2.7474 16256TIP3 H2 3392 1.936 2.637 8.379 0.0370 0.4902 -1.2010 16257TIP3 OH2 3393 2.937 7.914 13.472 -0.3227 0.1887 0.6435 16257TIP3 H1 3394 2.904 8.002 13.489 -2.1568 0.0564 -1.6415 16257TIP3 H2 3395 2.861 7.857 13.485 -0.9113 -0.2808 -3.4723 16258TIP3 OH2 3396 2.355 5.562 14.259 -0.3474 0.3923 0.3089 16258TIP3 H1 3397 2.289 5.507 14.216 0.3364 -0.4582 0.3118 16258TIP3 H2 3398 2.394 5.613 14.188 0.7480 -0.9756 -0.1238 16259TIP3 OH2 3399 5.879 0.209 13.090 0.5272 0.2678 0.3694 16259TIP3 H1 3400 5.786 0.188 13.084 1.1037 -2.3591 -1.2200 16259TIP3 H2 3401 5.889 0.256 13.173 -1.9849 -0.6091 1.2416 16260TIP3 OH2 3402 10.050 9.297 11.074 0.1218 0.9731 -0.1718 16260TIP3 H1 3403 10.094 9.290 10.989 1.8998 0.9914 0.6829 16260TIP3 H2 3404 10.107 9.355 11.125 -0.9175 0.9747 1.0362 16261TIP3 OH2 3405 0.426 4.839 12.821 -0.3521 -0.0102 0.6222 16261TIP3 H1 3406 0.376 4.872 12.895 1.1107 0.3158 1.5140 16261TIP3 H2 3407 0.412 4.904 12.751 -0.2728 0.6778 1.2315 16262TIP3 OH2 3408 0.989 10.108 12.623 0.3587 0.5461 -0.2142 16262TIP3 H1 3409 0.967 10.081 12.534 -0.7788 1.1250 -0.1209 16262TIP3 H2 3410 0.965 10.033 12.678 0.8548 0.2756 -0.3521 16263TIP3 OH2 3411 6.282 5.721 9.748 0.1801 0.0142 -0.5342 16263TIP3 H1 3412 6.287 5.641 9.696 -0.4390 -1.8147 2.0358 16263TIP3 H2 3413 6.193 5.754 9.732 0.5318 0.3784 -1.8187 16264TIP3 OH2 3414 8.196 8.942 10.517 0.0090 0.1333 -0.0368 16264TIP3 H1 3415 8.159 8.902 10.438 2.1205 -0.2132 -0.9238 16264TIP3 H2 3416 8.186 8.875 10.584 -2.8861 0.8579 0.4070 16265TIP3 OH2 3417 7.982 3.049 13.703 0.0837 0.7740 -0.3707 16265TIP3 H1 3418 7.985 2.970 13.649 -0.0704 0.6577 -0.2084 16265TIP3 H2 3419 7.892 3.054 13.734 0.9022 -1.0706 2.7084 16266TIP3 OH2 3420 9.880 1.725 9.774 0.0954 -0.2326 -0.3776 16266TIP3 H1 3421 9.896 1.655 9.837 0.1733 0.1943 0.0864 16266TIP3 H2 3422 9.799 1.700 9.730 -0.7292 0.1488 0.8731 16267TIP3 OH2 3423 6.892 7.751 12.395 -0.4724 -0.3051 0.2072 16267TIP3 H1 3424 6.958 7.698 12.440 0.0247 -0.1475 -0.3147 16267TIP3 H2 3425 6.939 7.829 12.367 -0.8895 -0.1784 -0.1519 16268TIP3 OH2 3426 6.112 5.601 9.086 -0.2595 0.7835 0.1659 16268TIP3 H1 3427 6.138 5.592 8.994 0.4407 1.6772 0.2674 16268TIP3 H2 3428 6.141 5.520 9.127 -2.0592 -0.3783 -0.7160 16269TIP3 OH2 3429 0.651 2.165 14.549 -0.1388 0.1893 -0.4351 16269TIP3 H1 3430 0.682 2.207 14.630 -0.7667 -1.0955 0.4881 16269TIP3 H2 3431 0.698 2.212 14.480 1.0217 0.7933 0.7043 16270TIP3 OH2 3432 4.264 5.979 12.886 0.2078 0.4483 0.0190 16270TIP3 H1 3433 4.190 6.035 12.862 0.1408 -0.1617 -1.2443 16270TIP3 H2 3434 4.285 6.006 12.976 -0.5889 1.6583 -0.1248 16271TIP3 OH2 3435 3.928 11.593 10.895 -0.5536 0.6121 0.0038 16271TIP3 H1 3436 3.959 11.505 10.916 -0.3840 0.7652 0.4008 16271TIP3 H2 3437 3.934 11.599 10.800 -2.5996 -0.5672 -0.2571 16272TIP3 OH2 3438 1.391 9.885 11.013 -0.1221 -0.2933 0.4500 16272TIP3 H1 3439 1.381 9.975 10.981 1.5884 0.6030 2.1624 16272TIP3 H2 3440 1.422 9.835 10.937 -1.0723 0.5549 -0.5200 16273TIP3 OH2 3441 1.520 1.943 13.994 -0.3119 0.1297 -0.0310 16273TIP3 H1 3442 1.613 1.943 14.015 -0.6075 0.7765 1.3719 16273TIP3 H2 3443 1.516 1.965 13.900 0.8618 2.2967 0.3685 16274TIP3 OH2 3444 4.095 2.415 10.008 0.1109 0.3771 -0.4252 16274TIP3 H1 3445 4.063 2.468 10.082 0.7480 0.0880 0.0719 16274TIP3 H2 3446 4.184 2.391 10.034 -0.2446 -1.1318 -0.5338 16275TIP3 OH2 3447 9.351 1.609 11.000 -0.1769 -0.0459 -0.9106 16275TIP3 H1 3448 9.292 1.560 10.942 -0.2770 2.3384 -2.9655 16275TIP3 H2 3449 9.429 1.625 10.947 0.9519 -0.1840 0.6284 16276TIP3 OH2 3450 3.354 1.116 13.799 -0.2312 0.1855 0.1864 16276TIP3 H1 3451 3.431 1.128 13.743 0.2991 -2.5056 0.1904 16276TIP3 H2 3452 3.366 1.179 13.870 1.3516 0.6431 -0.4487 16277TIP3 OH2 3453 4.335 10.012 8.268 0.0466 0.1657 0.3012 16277TIP3 H1 3454 4.264 10.010 8.204 -0.2160 -0.7444 0.6022 16277TIP3 H2 3455 4.398 10.074 8.231 0.0821 -0.6249 -1.0509 16278TIP3 OH2 3456 7.836 7.251 10.923 0.4350 -0.5628 -0.2346 16278TIP3 H1 3457 7.871 7.203 10.999 0.0958 1.6081 1.3823 16278TIP3 H2 3458 7.898 7.322 10.909 -0.9537 0.7191 -0.1527 16279TIP3 OH2 3459 4.760 5.426 7.963 -0.2808 -0.2518 0.5281 16279TIP3 H1 3460 4.820 5.418 8.037 0.7763 -0.6574 -0.3308 16279TIP3 H2 3461 4.817 5.420 7.886 -1.3438 0.1653 -0.3172 16280TIP3 OH2 3462 6.183 6.010 11.908 -0.4354 0.1367 -0.5075 16280TIP3 H1 3463 6.120 6.082 11.918 -0.6256 -0.0680 -0.1946 16280TIP3 H2 3464 6.128 5.931 11.903 -0.1805 -0.1580 0.8453 16281TIP3 OH2 3465 5.227 10.092 10.925 0.4379 0.3172 -0.4426 16281TIP3 H1 3466 5.157 10.035 10.959 1.4306 -0.2194 0.7811 16281TIP3 H2 3467 5.278 10.036 10.867 1.7316 -0.2610 1.1743 16282TIP3 OH2 3468 3.745 1.411 13.977 0.4450 0.7403 0.8245 16282TIP3 H1 3469 3.801 1.441 13.906 0.2310 -1.6440 -0.4559 16282TIP3 H2 3470 3.804 1.397 14.051 0.9372 1.6637 0.6120 16283TIP3 OH2 3471 6.233 9.378 9.140 0.0098 -0.2594 0.0968 16283TIP3 H1 3472 6.253 9.356 9.049 0.8449 -0.8550 0.4067 16283TIP3 H2 3473 6.319 9.390 9.181 -0.3792 1.1610 0.5366 16284TIP3 OH2 3474 9.826 5.697 11.974 0.7242 -0.2162 -0.1824 16284TIP3 H1 3475 9.847 5.609 11.942 0.0537 -0.9672 1.3104 16284TIP3 H2 3476 9.887 5.711 12.046 -1.5587 -1.0769 2.0686 16285TIP3 OH2 3477 10.169 7.956 9.874 -0.4172 -0.4886 -0.3143 16285TIP3 H1 3478 10.096 7.975 9.815 -0.2316 0.6929 -0.1750 16285TIP3 H2 3479 10.148 8.003 9.954 -0.4635 -1.7609 0.4477 16286TIP3 OH2 3480 10.847 9.603 9.468 -0.5762 -0.2751 0.2364 16286TIP3 H1 3481 10.800 9.540 9.522 -1.1265 0.6967 0.9447 16286TIP3 H2 3482 10.939 9.584 9.483 -0.7030 0.2610 1.9451 16287TIP3 OH2 3483 8.797 10.270 10.135 -0.0986 0.4678 0.2071 16287TIP3 H1 3484 8.830 10.256 10.046 0.5023 2.7892 -0.0154 16287TIP3 H2 3485 8.754 10.188 10.158 1.9607 -1.0950 -1.2206 16288TIP3 OH2 3486 6.313 7.832 9.543 -0.2970 0.5006 0.7041 16288TIP3 H1 3487 6.307 7.915 9.590 -1.4567 -1.4524 4.3794 16288TIP3 H2 3488 6.231 7.786 9.562 0.1753 -1.4468 -1.3939 16289TIP3 OH2 3489 8.476 0.416 8.119 0.4238 0.3252 0.6150 16289TIP3 H1 3490 8.416 0.421 8.193 -0.5910 -0.6576 -0.1174 16289TIP3 H2 3491 8.445 0.483 8.058 0.9078 0.7415 0.8178 16290TIP3 OH2 3492 7.084 5.105 13.837 0.0789 -0.2154 0.4984 16290TIP3 H1 3493 7.051 5.015 13.827 0.6422 -0.3882 0.1069 16290TIP3 H2 3494 7.062 5.148 13.755 2.1050 -0.7722 -0.4104 16291TIP3 OH2 3495 6.922 0.007 11.546 -1.1791 0.2898 -0.4714 16291TIP3 H1 3496 6.909 0.101 11.532 -1.9126 0.2080 -0.3860 16291TIP3 H2 3497 7.011 -0.009 11.516 -1.8208 0.5888 -2.7202 16292TIP3 OH2 3498 1.629 5.140 12.001 0.2348 -0.7323 0.2258 16292TIP3 H1 3499 1.551 5.154 12.055 0.0544 -3.2776 0.7654 16292TIP3 H2 3500 1.691 5.096 12.060 1.2959 -0.5980 -0.7643 16293TIP3 OH2 3501 9.543 9.898 11.851 -0.8191 -0.1440 -0.7962 16293TIP3 H1 3502 9.636 9.880 11.862 -0.9064 0.1974 0.7253 16293TIP3 H2 3503 9.516 9.842 11.778 0.6446 0.0329 -1.5088 16294TIP3 OH2 3504 11.411 9.141 11.502 0.4637 0.0910 -0.3534 16294TIP3 H1 3505 11.471 9.216 11.496 1.0846 -0.3241 0.4404 16294TIP3 H2 3506 11.326 9.180 11.523 0.7761 0.5773 0.0361 16295TIP3 OH2 3507 10.289 10.677 8.187 0.0587 -0.6711 -0.2199 16295TIP3 H1 3508 10.319 10.754 8.140 -1.7018 0.9133 1.0917 16295TIP3 H2 3509 10.330 10.685 8.274 -0.6524 -0.8553 0.1376 16296TIP3 OH2 3510 5.552 11.225 11.139 -0.3203 0.2785 -0.2682 16296TIP3 H1 3511 5.522 11.197 11.053 -1.0596 -1.1676 0.4424 16296TIP3 H2 3512 5.542 11.321 11.137 -2.3223 0.1006 -1.0513 16297TIP3 OH2 3513 9.845 3.005 13.218 -0.1591 0.2579 -0.1027 16297TIP3 H1 3514 9.879 2.982 13.131 0.3012 0.6042 -0.0171 16297TIP3 H2 3515 9.767 3.058 13.201 -1.5358 -1.7049 -0.3146 16298TIP3 OH2 3516 9.560 9.388 8.212 0.2391 0.0351 -0.1343 16298TIP3 H1 3517 9.477 9.435 8.210 -0.1247 -0.6057 -0.4724 16298TIP3 H2 3518 9.618 9.442 8.266 0.3358 1.6552 -1.7670 16299TIP3 OH2 3519 9.789 3.832 14.249 -0.2794 -0.1984 0.2852 16299TIP3 H1 3520 9.809 3.877 14.167 0.6929 -0.9502 0.0938 16299TIP3 H2 3521 9.789 3.739 14.226 -0.2633 -0.3990 1.0783 16300TIP3 OH2 3522 6.634 4.903 14.137 -0.1818 -0.4423 0.0342 16300TIP3 H1 3523 6.596 4.816 14.148 0.5278 -0.6442 0.9962 16300TIP3 H2 3524 6.565 4.963 14.168 -0.8472 -0.6121 -1.0592 16301TIP3 OH2 3525 10.881 9.493 10.791 0.3114 -0.7993 0.1560 16301TIP3 H1 3526 10.805 9.546 10.765 -0.8802 -1.1212 2.6703 16301TIP3 H2 3527 10.938 9.494 10.714 -0.5210 2.4885 -0.6036 16302TIP3 OH2 3528 11.002 2.066 11.997 0.0138 0.1942 1.0968 16302TIP3 H1 3529 10.957 2.146 11.971 1.3093 0.9251 1.0369 16302TIP3 H2 3530 10.968 2.047 12.085 -3.1510 -1.3726 -0.3036 16303TIP3 OH2 3531 0.745 5.620 10.469 -0.0686 -0.1224 -0.3431 16303TIP3 H1 3532 0.734 5.663 10.384 0.8584 -0.6609 -0.7563 16303TIP3 H2 3533 0.740 5.527 10.449 1.6938 -0.3109 -0.0868 16304TIP3 OH2 3534 8.322 8.113 10.582 -0.8244 -0.5279 -0.0761 16304TIP3 H1 3535 8.236 8.076 10.603 -0.5580 -1.1757 -0.0957 16304TIP3 H2 3536 8.330 8.189 10.639 -1.9905 0.3540 -1.0565 16305TIP3 OH2 3537 6.441 3.984 10.253 0.5614 -0.4790 0.3223 16305TIP3 H1 3538 6.472 3.966 10.164 1.1741 0.4082 0.3558 16305TIP3 H2 3539 6.384 4.060 10.243 -1.0406 -1.6110 0.3819 16306TIP3 OH2 3540 9.861 6.200 9.389 -0.5968 0.1205 0.4961 16306TIP3 H1 3541 9.926 6.207 9.319 0.8536 -4.9945 0.8981 16306TIP3 H2 3542 9.898 6.249 9.462 -1.1071 3.7138 -1.4288 16307TIP3 OH2 3543 5.193 11.179 9.543 0.5121 -1.0229 0.2604 16307TIP3 H1 3544 5.189 11.264 9.586 -0.3120 -1.2749 0.6932 16307TIP3 H2 3545 5.262 11.132 9.590 -0.8603 -1.5566 1.8205 16308TIP3 OH2 3546 5.902 9.063 10.134 -0.5727 0.3617 -0.0370 16308TIP3 H1 3547 5.926 9.140 10.083 0.1031 0.3828 0.3069 16308TIP3 H2 3548 5.866 9.002 10.070 -0.7752 0.8210 -0.3660 16309TIP3 OH2 3549 7.335 1.093 9.808 -0.3292 -0.5004 -0.4180 16309TIP3 H1 3550 7.402 1.084 9.875 0.6149 -0.4687 -1.3257 16309TIP3 H2 3551 7.252 1.091 9.856 0.3384 0.2724 0.8060 16310TIP3 OH2 3552 5.381 2.630 11.760 -0.2787 0.3378 -0.4770 16310TIP3 H1 3553 5.458 2.606 11.710 -0.1099 0.4600 -0.2784 16310TIP3 H2 3554 5.390 2.584 11.843 -0.0178 0.9717 -0.1448 16311TIP3 OH2 3555 5.537 7.425 14.522 0.4533 0.7281 0.2421 16311TIP3 H1 3556 5.597 7.480 14.470 0.4781 -0.5986 -1.2197 16311TIP3 H2 3557 5.475 7.487 14.560 0.8505 1.8366 -0.8251 16312TIP3 OH2 3558 9.640 10.131 14.230 0.1256 -0.1894 0.1607 16312TIP3 H1 3559 9.662 10.224 14.233 3.4209 -0.8792 0.7299 16312TIP3 H2 3560 9.633 10.105 14.322 -2.1394 -0.3247 0.0239 16313TIP3 OH2 3561 8.658 10.560 9.248 0.1279 0.3461 -0.7382 16313TIP3 H1 3562 8.610 10.580 9.328 2.0124 1.0422 0.2760 16313TIP3 H2 3563 8.705 10.642 9.227 1.1927 -0.4143 -1.4387 16314TIP3 OH2 3564 7.876 8.409 13.040 -0.3081 -0.5869 0.3439 16314TIP3 H1 3565 7.938 8.344 13.008 -0.6937 -0.7290 -0.1314 16314TIP3 H2 3566 7.807 8.358 13.082 0.3010 -0.3910 1.6231 16315TIP3 OH2 3567 3.151 4.184 8.225 -0.2727 -0.5004 -0.2007 16315TIP3 H1 3568 3.184 4.265 8.266 -0.2361 0.0442 -1.2789 16315TIP3 H2 3569 3.067 4.209 8.186 -0.5678 -1.1517 0.0008 16316TIP3 OH2 3570 3.799 10.697 13.758 -0.3404 -0.0382 -0.3837 16316TIP3 H1 3571 3.808 10.785 13.793 -0.7172 0.4688 -1.5464 16316TIP3 H2 3572 3.734 10.655 13.815 -0.7082 0.6686 -0.2835 16317TIP3 OH2 3573 9.766 7.577 13.806 -0.0623 -0.2734 0.0298 16317TIP3 H1 3574 9.819 7.647 13.844 -2.3473 2.4106 -1.3563 16317TIP3 H2 3575 9.796 7.572 13.715 0.7170 -1.8380 0.3379 16318TIP3 OH2 3576 10.543 3.317 11.232 -0.3949 -0.2923 0.0999 16318TIP3 H1 3577 10.468 3.377 11.234 1.3643 2.0533 1.8255 16318TIP3 H2 3578 10.601 3.353 11.164 0.0945 -0.7991 0.2424 16319TIP3 OH2 3579 0.333 4.675 11.705 0.4841 0.7265 -0.1886 16319TIP3 H1 3580 0.356 4.605 11.643 -0.1513 0.0864 0.2750 16319TIP3 H2 3581 0.416 4.700 11.745 0.9212 1.2311 -1.3819 16320TIP3 OH2 3582 9.152 9.169 13.250 0.0584 0.1649 0.9640 16320TIP3 H1 3583 9.141 9.078 13.276 -1.8653 0.6089 1.8134 16320TIP3 H2 3584 9.069 9.192 13.208 2.0187 0.2656 -3.4172 16321TIP3 OH2 3585 11.173 7.876 8.225 -0.0988 0.3266 -0.0074 16321TIP3 H1 3586 11.154 7.907 8.137 -1.4036 -1.4553 -0.4113 16321TIP3 H2 3587 11.109 7.920 8.280 -0.6884 -0.1676 -0.2883 16322TIP3 OH2 3588 8.340 10.342 14.209 0.1815 0.2700 0.4453 16322TIP3 H1 3589 8.352 10.388 14.292 -2.0734 -1.1136 1.6477 16322TIP3 H2 3590 8.326 10.251 14.234 -1.7850 0.0138 -1.3149 16323TIP3 OH2 3591 1.411 11.070 13.957 0.1516 0.1730 -0.1539 16323TIP3 H1 3592 1.484 11.131 13.967 -1.0880 1.7502 -0.3252 16323TIP3 H2 3593 1.413 11.047 13.864 0.6091 -0.0421 -0.0951 16324TIP3 OH2 3594 8.547 3.104 10.307 -0.2320 0.0229 -0.1725 16324TIP3 H1 3595 8.557 3.150 10.223 -0.9385 -0.2914 -0.4327 16324TIP3 H2 3596 8.524 3.014 10.283 -0.1702 -0.1409 0.3602 16325TIP3 OH2 3597 7.277 9.546 7.782 -1.1598 -0.1678 -0.1479 16325TIP3 H1 3598 7.229 9.559 7.701 0.0153 0.9352 -0.7064 16325TIP3 H2 3599 7.222 9.488 7.834 -1.9255 -0.9059 -1.7307 16326TIP3 OH2 3600 6.532 1.898 8.374 -0.2904 0.3829 -0.2381 16326TIP3 H1 3601 6.606 1.946 8.336 -0.0766 0.8959 0.7976 16326TIP3 H2 3602 6.519 1.824 8.314 2.1431 -0.6700 0.3860 16327TIP3 OH2 3603 4.801 3.823 11.727 -0.1028 0.7247 -0.7666 16327TIP3 H1 3604 4.857 3.877 11.671 -0.6132 -0.9971 -3.0408 16327TIP3 H2 3605 4.728 3.799 11.672 -1.1036 -0.3458 0.9464 16328TIP3 OH2 3606 6.410 8.162 10.329 0.4955 -0.2189 -0.6510 16328TIP3 H1 3607 6.494 8.116 10.332 0.9427 0.6211 1.1719 16328TIP3 H2 3608 6.433 8.254 10.319 -0.1216 0.1473 0.9698 16329TIP3 OH2 3609 9.744 2.169 7.776 0.0283 0.3455 -0.2721 16329TIP3 H1 3610 9.680 2.190 7.844 -0.7102 -0.9971 -0.5152 16329TIP3 H2 3611 9.769 2.254 7.740 -2.1016 0.9112 -0.6036 16330TIP3 OH2 3612 3.412 1.204 14.229 -0.1886 0.0463 0.2167 16330TIP3 H1 3613 3.319 1.209 14.251 -0.4351 1.1096 -1.0028 16330TIP3 H2 3614 3.456 1.200 14.314 -1.2563 1.1002 0.8468 16331TIP3 OH2 3615 8.993 0.466 8.001 0.0727 0.0718 -0.1593 16331TIP3 H1 3616 8.954 0.415 8.072 2.3327 -0.4121 0.8150 16331TIP3 H2 3617 9.080 0.491 8.033 0.1815 2.0599 -1.7650 16332TIP3 OH2 3618 3.190 9.339 7.520 0.1787 -0.0717 0.5492 16332TIP3 H1 3619 3.254 9.404 7.547 -1.3747 1.4721 0.7180 16332TIP3 H2 3620 3.169 9.362 7.429 -0.4021 -0.3057 0.6190 16333TIP3 OH2 3621 6.599 10.741 8.454 0.2677 0.7736 0.0113 16333TIP3 H1 3622 6.667 10.680 8.482 0.4503 1.7240 1.7892 16333TIP3 H2 3623 6.646 10.822 8.434 -0.1804 0.9806 -0.2214 16334TIP3 OH2 3624 0.789 6.369 8.898 -0.0914 -0.6129 -0.2536 16334TIP3 H1 3625 0.728 6.440 8.878 -0.3131 -0.9032 -0.6228 16334TIP3 H2 3626 0.752 6.292 8.854 1.3343 -0.4745 -1.8034 16335TIP3 OH2 3627 2.066 1.875 15.144 0.1056 0.3989 0.2816 16335TIP3 H1 3628 1.978 1.875 15.180 -0.4468 -0.5522 -1.0310 16335TIP3 H2 3629 2.065 1.809 15.074 2.0445 -0.1820 0.7129 16336TIP3 OH2 3630 11.171 0.825 11.698 0.0887 -0.0406 0.5129 16336TIP3 H1 3631 11.250 0.792 11.740 2.2058 1.6625 -1.8766 16336TIP3 H2 3632 11.142 0.897 11.754 -0.4281 -1.2573 1.8986 16337TIP3 OH2 3633 3.220 5.697 11.226 -0.4504 -0.2852 -0.2201 16337TIP3 H1 3634 3.173 5.685 11.309 0.3934 -1.0039 0.1819 16337TIP3 H2 3635 3.157 5.672 11.159 -0.5624 -1.5470 0.3220 16338TIP3 OH2 3636 5.620 10.313 12.256 0.4645 -0.6644 -0.2425 16338TIP3 H1 3637 5.601 10.403 12.229 -2.2314 -0.8611 0.7742 16338TIP3 H2 3638 5.649 10.320 12.347 0.0930 -0.8462 -0.1108 16339TIP3 OH2 3639 2.756 9.658 11.770 -0.2340 0.2422 0.1379 16339TIP3 H1 3640 2.758 9.731 11.832 1.6610 -0.2708 0.7595 16339TIP3 H2 3641 2.848 9.643 11.748 -0.6111 -1.6166 -0.3637 16340TIP3 OH2 3642 11.011 6.542 13.171 0.0505 0.2515 -0.3607 16340TIP3 H1 3643 11.023 6.478 13.100 0.6945 0.4258 -0.4111 16340TIP3 H2 3644 10.963 6.494 13.239 -0.9940 0.2098 -1.0944 16341TIP3 OH2 3645 0.832 2.752 10.319 -0.3931 0.5176 0.1162 16341TIP3 H1 3646 0.762 2.709 10.269 0.9499 1.1171 -2.4536 16341TIP3 H2 3647 0.793 2.834 10.349 -0.9921 0.5696 -0.7704 16342TIP3 OH2 3648 9.422 7.062 9.988 0.2613 -0.0962 0.1090 16342TIP3 H1 3649 9.403 7.118 10.063 -1.4023 -0.7197 0.1925 16342TIP3 H2 3650 9.428 7.122 9.914 -0.0360 0.3302 0.4282 16343TIP3 OH2 3651 3.914 0.369 13.261 0.0854 -0.2510 -0.0442 16343TIP3 H1 3652 3.834 0.371 13.209 -0.0981 0.6411 0.2436 16343TIP3 H2 3653 3.980 0.332 13.202 0.2386 2.0511 -1.4830 16344TIP3 OH2 3654 10.491 6.571 12.007 0.5191 -0.4420 -0.0073 16344TIP3 H1 3655 10.507 6.662 11.979 -1.3867 -0.2089 -0.4557 16344TIP3 H2 3656 10.470 6.578 12.100 -0.7006 -0.2571 -0.2777 16345TIP3 OH2 3657 0.857 0.758 12.714 -0.2457 -0.0993 0.3050 16345TIP3 H1 3658 0.803 0.682 12.692 -1.0274 0.6783 -0.5567 16345TIP3 H2 3659 0.813 0.831 12.671 0.8243 0.7489 0.6251 16346TIP3 OH2 3660 11.115 1.939 13.761 -0.1047 -0.1545 -0.2060 16346TIP3 H1 3661 11.152 1.984 13.837 -0.2639 -1.0573 0.4258 16346TIP3 H2 3662 11.042 1.993 13.733 0.0211 0.2378 0.2212 16347TIP3 OH2 3663 4.947 1.953 9.853 -0.1258 0.2633 0.1421 16347TIP3 H1 3664 4.963 2.047 9.840 -1.7831 0.3625 -1.5893 16347TIP3 H2 3665 4.876 1.949 9.916 -1.1342 0.2572 -0.9693 16348TIP3 OH2 3666 7.492 1.177 8.890 -0.8470 0.0302 0.2933 16348TIP3 H1 3667 7.420 1.175 8.954 0.1639 -1.0802 1.4514 16348TIP3 H2 3668 7.479 1.098 8.837 -1.4280 0.7205 -0.6306 16349TIP3 OH2 3669 9.128 7.500 12.891 -0.5546 0.4722 0.1839 16349TIP3 H1 3670 9.208 7.550 12.905 0.4445 -0.2508 -2.3099 16349TIP3 H2 3671 9.072 7.557 12.839 -1.0308 0.3925 0.5976 16350TIP3 OH2 3672 6.383 6.092 12.089 0.3285 0.2627 -0.2772 16350TIP3 H1 3673 6.448 6.051 12.032 -0.3143 -2.6586 0.9394 16350TIP3 H2 3674 6.299 6.060 12.055 -0.1278 -0.4659 1.4485 16351TIP3 OH2 3675 11.257 0.002 15.167 -0.4730 -0.2880 0.0952 16351TIP3 H1 3676 11.292 -0.044 15.244 -0.4088 0.0877 0.2901 16351TIP3 H2 3677 11.260 0.094 15.190 -2.3894 -0.2674 0.4829 16352TIP3 OH2 3678 4.886 8.704 10.008 -0.2238 -0.1993 0.4217 16352TIP3 H1 3679 4.879 8.740 9.920 -0.8501 1.1489 0.9878 16352TIP3 H2 3680 4.816 8.747 10.057 0.8134 -0.0593 1.8422 16353TIP3 OH2 3681 1.025 0.649 13.482 -0.0222 0.0205 -0.0393 16353TIP3 H1 3682 0.971 0.652 13.562 -1.1858 0.8463 -0.8154 16353TIP3 H2 3683 0.985 0.581 13.428 0.7951 -0.5736 0.0908 16354TIP3 OH2 3684 2.439 9.195 8.406 0.0512 -0.0979 0.1048 16354TIP3 H1 3685 2.455 9.210 8.313 -1.0579 1.9908 0.1718 16354TIP3 H2 3686 2.354 9.151 8.408 -0.5139 0.9612 0.1340 16355TIP3 OH2 3687 4.188 10.898 9.847 -0.1612 -0.6301 0.2412 16355TIP3 H1 3688 4.158 10.897 9.756 0.5625 -0.1102 -0.0129 16355TIP3 H2 3689 4.217 10.808 9.863 2.0368 -0.1767 -0.8617 16356TIP3 OH2 3690 10.656 7.952 9.982 0.3772 0.0993 0.1371 16356TIP3 H1 3691 10.604 7.874 9.965 -2.1954 1.4320 1.4054 16356TIP3 H2 3692 10.601 8.025 9.953 2.1822 1.5538 0.1327 16357TIP3 OH2 3693 3.530 8.769 15.046 -0.1517 -0.4532 -0.3290 16357TIP3 H1 3694 3.623 8.785 15.059 -0.0136 -0.1949 -1.4899 16357TIP3 H2 3695 3.486 8.836 15.099 0.2743 -1.3380 1.2096 16358TIP3 OH2 3696 9.991 7.422 9.407 0.0502 -0.1951 0.3682 16358TIP3 H1 3697 10.032 7.339 9.383 1.4178 0.3491 0.7164 16358TIP3 H2 3698 9.907 7.397 9.446 -0.7114 -1.2656 -1.8138 16359TIP3 OH2 3699 5.355 8.195 9.873 0.3119 0.3543 -0.0947 16359TIP3 H1 3700 5.297 8.132 9.916 -2.9710 0.6529 -3.5197 16359TIP3 H2 3701 5.311 8.279 9.885 0.6068 0.7867 -1.8212 16360TIP3 OH2 3702 3.451 8.077 12.041 -0.4309 0.2144 0.4352 16360TIP3 H1 3703 3.444 8.021 11.964 -1.8353 -0.0757 0.7532 16360TIP3 H2 3704 3.365 8.116 12.051 -0.2276 0.3742 1.7570 16361TIP3 OH2 3705 4.794 7.712 11.732 0.2030 -0.0104 0.2295 16361TIP3 H1 3706 4.719 7.730 11.789 1.8079 -2.1926 3.2674 16361TIP3 H2 3707 4.863 7.769 11.764 0.7806 -0.3497 -0.3876 16362TIP3 OH2 3708 2.535 4.645 8.517 0.0117 -0.1594 -0.0393 16362TIP3 H1 3709 2.470 4.716 8.522 0.2177 0.0198 0.1337 16362TIP3 H2 3710 2.575 4.643 8.604 2.0162 1.4262 -0.8330 16363TIP3 OH2 3711 9.544 5.864 8.183 -0.0252 -0.1047 -0.1862 16363TIP3 H1 3712 9.486 5.919 8.234 -0.0758 -0.1267 -0.2197 16363TIP3 H2 3713 9.630 5.876 8.223 -0.0531 -0.0751 -0.1353 16364TIP3 OH2 3714 6.003 3.994 7.561 0.4453 0.3590 0.1776 16364TIP3 H1 3715 5.923 4.009 7.512 0.0409 1.4927 1.1451 16364TIP3 H2 3716 6.032 3.907 7.533 -0.6151 0.3140 -0.8591 16365TIP3 OH2 3717 3.725 4.724 12.600 0.0965 0.1332 0.3234 16365TIP3 H1 3718 3.716 4.648 12.657 -0.1841 0.5591 0.8486 16365TIP3 H2 3719 3.703 4.799 12.655 1.9350 0.7683 0.2475 16366TIP3 OH2 3720 6.842 3.165 11.620 0.1706 -0.5854 0.2490 16366TIP3 H1 3721 6.900 3.155 11.544 1.3863 -1.0990 1.2053 16366TIP3 H2 3722 6.883 3.234 11.672 -0.5371 -0.3858 0.5560 16367TIP3 OH2 3723 8.595 8.306 8.491 0.1507 0.2690 0.1202 16367TIP3 H1 3724 8.553 8.383 8.451 0.4400 0.7189 0.6649 16367TIP3 H2 3725 8.670 8.342 8.539 1.3389 -0.5528 -1.0530 16368TIP3 OH2 3726 10.755 5.381 13.143 -0.0572 -0.1604 -0.5302 16368TIP3 H1 3727 10.736 5.380 13.237 -1.4594 1.2330 -0.7677 16368TIP3 H2 3728 10.691 5.320 13.105 0.7161 -0.9674 -0.5663 16369TIP3 OH2 3729 8.379 10.103 13.841 0.4400 0.6800 0.0847 16369TIP3 H1 3730 8.300 10.155 13.853 0.4040 1.3842 -2.5604 16369TIP3 H2 3731 8.348 10.014 13.824 0.3708 0.4077 1.5161 16370TIP3 OH2 3732 1.261 4.484 12.583 0.0828 -0.6947 0.6169 16370TIP3 H1 3733 1.306 4.534 12.515 1.3160 -0.8403 1.2795 16370TIP3 H2 3734 1.223 4.409 12.536 -0.9741 0.3405 -0.2283 16371TIP3 OH2 3735 3.909 10.374 14.849 -0.7349 -0.6647 -0.1795 16371TIP3 H1 3736 3.839 10.393 14.911 -0.4127 -2.7679 0.9271 16371TIP3 H2 3737 3.989 10.406 14.893 -0.7907 0.3142 -0.7549 16372TIP3 OH2 3738 1.785 9.841 10.853 0.1691 0.3489 0.0717 16372TIP3 H1 3739 1.872 9.802 10.859 0.7700 1.7308 0.9073 16372TIP3 H2 3740 1.791 9.921 10.905 -2.1318 -0.4041 1.6410 16373TIP3 OH2 3741 5.199 3.884 14.064 0.2429 0.7807 -0.2834 16373TIP3 H1 3742 5.143 3.961 14.071 -1.0945 -0.1812 -0.0940 16373TIP3 H2 3743 5.191 3.856 13.973 1.3711 1.3144 -0.5666 16374TIP3 OH2 3744 0.485 4.972 13.563 -0.4420 -0.6530 -0.3488 16374TIP3 H1 3745 0.403 4.932 13.594 -1.3244 1.5628 0.3375 16374TIP3 H2 3746 0.457 5.051 13.517 1.3424 0.4309 0.3570 16375TIP3 OH2 3747 3.044 0.218 13.324 -0.2168 -0.3796 -0.2086 16375TIP3 H1 3748 3.055 0.305 13.285 -1.3908 -0.3404 -0.4999 16375TIP3 H2 3749 3.072 0.229 13.415 -0.4205 0.3384 -0.2251 16376TIP3 OH2 3750 6.718 10.484 12.582 0.2185 0.0829 0.2456 16376TIP3 H1 3751 6.648 10.543 12.609 0.3430 0.3717 -0.0602 16376TIP3 H2 3752 6.737 10.509 12.492 0.2944 -0.4028 0.1231 16377TIP3 OH2 3753 6.029 8.439 11.501 -0.4172 -0.8542 0.4799 16377TIP3 H1 3754 5.971 8.412 11.429 -0.1365 0.6952 -0.3717 16377TIP3 H2 3755 6.081 8.511 11.464 -0.9808 0.7098 2.5210 16378TIP3 OH2 3756 2.000 6.530 9.449 -0.6270 -0.4622 0.2131 16378TIP3 H1 3757 1.935 6.495 9.388 0.9426 -1.3664 -1.0020 16378TIP3 H2 3758 2.067 6.462 9.456 0.6875 0.8088 0.6780 16379TIP3 OH2 3759 1.236 0.719 10.541 -0.5030 0.4743 -0.7870 16379TIP3 H1 3760 1.288 0.789 10.501 0.9495 0.5610 1.1367 16379TIP3 H2 3761 1.273 0.638 10.504 -0.2167 0.6020 -0.7832 16380TIP3 OH2 3762 8.262 2.805 14.581 0.2719 -0.0587 0.2052 16380TIP3 H1 3763 8.314 2.728 14.561 -0.2932 -0.5266 0.5018 16380TIP3 H2 3764 8.306 2.845 14.657 0.7132 0.0601 -0.1117 16381TIP3 OH2 3765 0.622 0.158 12.860 0.2346 -0.4211 0.5206 16381TIP3 H1 3766 0.700 0.111 12.830 0.4597 1.3446 -2.0160 16381TIP3 H2 3767 0.595 0.209 12.783 -1.2902 1.8168 2.4323 16382TIP3 OH2 3768 2.097 3.501 12.106 -0.0659 -0.1464 -0.7569 16382TIP3 H1 3769 2.046 3.568 12.152 -0.0433 -0.9605 0.5334 16382TIP3 H2 3770 2.169 3.481 12.166 -0.3627 -1.6789 -0.8589 16383TIP3 OH2 3771 1.758 10.934 12.313 0.4715 -0.1420 -0.1326 16383TIP3 H1 3772 1.722 11.018 12.343 2.4696 0.8488 -0.3281 16383TIP3 H2 3773 1.768 10.882 12.392 0.1696 0.2069 0.1350 16384TIP3 OH2 3774 4.592 3.671 8.927 -0.2906 -0.0201 0.4026 16384TIP3 H1 3775 4.561 3.738 8.866 0.9533 -0.7973 -1.1723 16384TIP3 H2 3776 4.614 3.596 8.871 2.9276 -0.0555 1.4804 16385TIP3 OH2 3777 5.354 8.729 9.429 -1.1819 -0.2760 -0.6004 16385TIP3 H1 3778 5.289 8.758 9.364 -1.3265 -0.3812 -0.5021 16385TIP3 H2 3779 5.317 8.649 9.466 -1.1687 -0.1399 -0.2874 16386TIP3 OH2 3780 1.530 4.704 11.180 -0.3179 0.0014 -0.2018 16386TIP3 H1 3781 1.592 4.707 11.253 0.5540 0.6105 -0.9549 16386TIP3 H2 3782 1.453 4.753 11.212 0.9313 2.2790 -0.4548 16387TIP3 OH2 3783 8.335 10.361 11.063 0.3792 -0.8925 -0.1250 16387TIP3 H1 3784 8.428 10.384 11.067 -0.2377 1.7469 0.6853 16387TIP3 H2 3785 8.308 10.351 11.154 -0.6348 0.7791 -0.2094 16388TIP3 OH2 3786 1.607 11.490 10.917 0.0928 -0.1723 -1.2564 16388TIP3 H1 3787 1.612 11.429 10.991 0.6155 0.8461 -0.4201 16388TIP3 H2 3788 1.519 11.526 10.921 -0.3261 -1.0872 -1.9471 16389TIP3 OH2 3789 10.502 8.755 9.691 -0.1700 -0.2866 0.3750 16389TIP3 H1 3790 10.501 8.721 9.781 0.9680 -0.1335 0.4521 16389TIP3 H2 3791 10.474 8.846 9.700 -0.3868 -0.3643 0.5238 16390TIP3 OH2 3792 8.624 8.393 9.155 0.1141 -0.3484 0.2301 16390TIP3 H1 3793 8.649 8.427 9.069 -0.6290 0.4776 0.3280 16390TIP3 H2 3794 8.685 8.321 9.171 2.1371 1.2565 0.2500 16391TIP3 OH2 3795 4.531 6.985 13.195 -0.0132 -0.2493 -0.2182 16391TIP3 H1 3796 4.445 6.953 13.165 -0.1151 -0.0819 -0.1044 16391TIP3 H2 3797 4.589 6.971 13.120 0.2983 -2.1165 0.3252 16392TIP3 OH2 3798 7.469 2.044 11.857 -0.7247 0.2844 0.4090 16392TIP3 H1 3799 7.393 1.991 11.835 -1.8677 1.4702 1.3574 16392TIP3 H2 3800 7.498 2.010 11.942 1.5664 -1.9793 -1.1018 16393TIP3 OH2 3801 1.989 1.026 11.496 -0.3134 -0.1106 0.5382 16393TIP3 H1 3802 1.926 1.001 11.563 -0.2255 -1.1133 0.2697 16393TIP3 H2 3803 1.962 0.978 11.418 0.6256 -0.3624 0.3516 16394TIP3 OH2 3804 1.927 5.895 9.687 -0.4389 -0.1546 -0.2841 16394TIP3 H1 3805 1.917 5.932 9.600 1.1393 -0.0695 -0.4625 16394TIP3 H2 3806 1.899 5.804 9.678 -0.2770 -0.1489 -0.8755 16395TIP3 OH2 3807 1.717 3.225 13.580 0.3307 0.2643 -0.3584 16395TIP3 H1 3808 1.802 3.265 13.560 -0.5732 1.1495 -2.7551 16395TIP3 H2 3809 1.662 3.299 13.608 -0.1354 -0.0022 -0.5576 16396TIP3 OH2 3810 4.336 7.330 13.951 -0.2007 0.1198 -0.0506 16396TIP3 H1 3811 4.365 7.264 14.015 0.6153 0.8296 0.3306 16396TIP3 H2 3812 4.416 7.356 13.905 -0.5632 0.6219 -0.4105 16397TIP3 OH2 3813 4.047 11.362 9.370 -0.1003 0.4372 0.3647 16397TIP3 H1 3814 4.037 11.433 9.433 -1.8753 0.8037 -0.2843 16397TIP3 H2 3815 4.071 11.406 9.288 0.5739 0.1062 0.3740 16398TIP3 OH2 3816 2.422 7.256 10.631 -1.1201 -0.1242 0.2321 16398TIP3 H1 3817 2.486 7.238 10.701 -0.1503 -1.8679 -0.9943 16398TIP3 H2 3818 2.360 7.183 10.636 -2.8023 1.2952 1.0886 16399TIP3 OH2 3819 10.668 3.199 10.161 -0.4767 -0.3010 0.3028 16399TIP3 H1 3820 10.628 3.113 10.166 -1.1024 0.0132 0.8257 16399TIP3 H2 3821 10.696 3.208 10.070 1.4198 -1.8584 0.6739 16400TIP3 OH2 3822 1.750 1.443 10.043 0.3077 -0.2856 -0.1773 16400TIP3 H1 3823 1.699 1.521 10.063 -0.7701 -1.3063 1.2575 16400TIP3 H2 3824 1.816 1.440 10.112 -0.2705 -1.1486 0.3513 16401TIP3 OH2 3825 6.341 8.209 12.848 0.1448 -0.6602 0.6742 16401TIP3 H1 3826 6.298 8.230 12.931 -1.0258 2.7916 -0.6017 16401TIP3 H2 3827 6.403 8.281 12.835 -0.0520 -0.8222 -1.6085 16402TIP3 OH2 3828 2.389 7.518 9.245 0.2680 -0.4006 -0.0234 16402TIP3 H1 3829 2.344 7.438 9.270 -0.9468 0.6250 1.2538 16402TIP3 H2 3830 2.421 7.501 9.157 -0.7096 -1.9722 -0.1149 16403TIP3 OH2 3831 5.706 7.944 7.410 0.3262 -0.5325 -0.3006 16403TIP3 H1 3832 5.742 7.983 7.330 -0.6775 -0.2178 -0.6276 16403TIP3 H2 3833 5.669 8.019 7.458 0.6524 -0.7600 0.3124 16404TIP3 OH2 3834 0.884 7.008 10.744 -0.1714 -0.8545 -0.7881 16404TIP3 H1 3835 0.828 7.071 10.790 0.1323 1.2608 -3.1247 16404TIP3 H2 3836 0.822 6.952 10.696 -0.4413 1.2542 -3.0805 16405TIP3 OH2 3837 2.291 7.129 8.343 0.1943 -0.2388 -0.2200 16405TIP3 H1 3838 2.372 7.094 8.304 -0.3415 -0.1990 -1.4198 16405TIP3 H2 3839 2.239 7.157 8.268 -1.6025 -1.6802 0.3956 16406TIP3 OH2 3840 4.502 3.689 9.189 0.3312 0.5170 0.1758 16406TIP3 H1 3841 4.543 3.689 9.103 -1.6568 -1.7530 -0.8677 16406TIP3 H2 3842 4.434 3.756 9.184 -0.3371 -0.1839 -0.3521 16407TIP3 OH2 3843 1.484 4.807 8.839 0.3282 0.3815 0.1426 16407TIP3 H1 3844 1.573 4.835 8.819 0.5686 0.1233 0.8375 16407TIP3 H2 3845 1.465 4.739 8.775 -0.0889 1.7526 -1.2705 16408TIP3 OH2 3846 4.722 2.918 12.816 0.1065 0.1653 0.0962 16408TIP3 H1 3847 4.724 2.829 12.780 -1.5133 -0.0915 0.5874 16408TIP3 H2 3848 4.812 2.950 12.806 0.3081 -0.8719 -1.6991 16409TIP3 OH2 3849 5.605 8.184 10.468 -0.1704 0.2459 0.7569 16409TIP3 H1 3850 5.559 8.103 10.444 0.5238 0.4161 -1.3718 16409TIP3 H2 3851 5.696 8.157 10.479 -0.0832 0.5861 0.8726 16410TIP3 OH2 3852 9.732 0.532 10.928 0.4295 0.0908 -0.2130 16410TIP3 H1 3853 9.745 0.589 10.852 4.2593 -0.7905 -0.4138 16410TIP3 H2 3854 9.737 0.443 10.892 3.5950 -0.3646 1.0332 16411TIP3 OH2 3855 3.494 8.231 8.356 0.1904 0.6045 -0.3333 16411TIP3 H1 3856 3.589 8.218 8.352 0.2642 1.3065 -1.1542 16411TIP3 H2 3857 3.459 8.161 8.301 0.0304 -1.2709 1.9834 16412TIP3 OH2 3858 3.503 4.504 13.348 -0.2442 0.0708 -0.2613 16412TIP3 H1 3859 3.491 4.501 13.443 0.7012 0.3286 -0.1280 16412TIP3 H2 3860 3.415 4.516 13.313 -0.6269 -0.2324 0.5697 16413TIP3 OH2 3861 10.366 9.708 14.383 0.0072 -0.0030 0.3758 16413TIP3 H1 3862 10.298 9.759 14.338 0.2271 -0.7220 -0.8062 16413TIP3 H2 3863 10.440 9.708 14.323 -0.2108 -2.2569 0.0069 16414TIP3 OH2 3864 0.464 1.129 13.506 0.4913 0.0040 0.2259 16414TIP3 H1 3865 0.388 1.074 13.525 0.6372 -0.5877 -0.8145 16414TIP3 H2 3866 0.520 1.120 13.583 0.1945 -0.7790 0.3586 16415TIP3 OH2 3867 8.244 1.003 14.447 -0.0617 0.3107 0.1328 16415TIP3 H1 3868 8.312 1.069 14.453 1.1049 -0.9192 0.7949 16415TIP3 H2 3869 8.264 0.941 14.516 -0.3258 -1.4586 -1.3120 16416TIP3 OH2 3870 4.942 6.040 13.982 0.1194 0.0213 0.1268 16416TIP3 H1 3871 4.935 5.955 13.938 0.6623 0.3425 -0.6157 16416TIP3 H2 3872 4.944 6.104 13.910 -1.1712 0.7360 0.7040 16417TIP3 OH2 3873 7.215 6.476 12.599 0.3022 -0.0733 -0.5360 16417TIP3 H1 3874 7.243 6.566 12.583 0.1919 -0.1113 -0.9621 16417TIP3 H2 3875 7.289 6.422 12.573 0.8323 -0.0586 0.8897 16418TIP3 OH2 3876 8.086 8.810 13.293 -0.0241 -0.0361 -0.2445 16418TIP3 H1 3877 8.152 8.824 13.361 0.1255 0.3592 -0.4681 16418TIP3 H2 3878 8.114 8.730 13.248 0.2825 0.1124 -0.3170 16419TIP3 OH2 3879 7.129 4.327 9.883 -0.8854 0.0258 0.1226 16419TIP3 H1 3880 7.121 4.236 9.912 -0.5124 0.0929 0.4427 16419TIP3 H2 3881 7.090 4.328 9.796 -0.7133 -0.4818 0.0379 16420TIP3 OH2 3882 7.837 8.367 14.001 -0.0027 0.4316 -0.0456 16420TIP3 H1 3883 7.894 8.383 13.926 -0.1313 0.8655 -0.0531 16420TIP3 H2 3884 7.897 8.361 14.076 0.4163 -2.6144 -0.4829 16421TIP3 OH2 3885 2.170 0.738 7.911 -0.5227 -0.1499 -0.0110 16421TIP3 H1 3886 2.194 0.684 7.835 -1.4810 -0.6717 0.0357 16421TIP3 H2 3887 2.074 0.737 7.912 -0.5519 1.1084 0.3275 16422TIP3 OH2 3888 6.788 3.778 8.677 0.2560 0.5605 -0.1780 16422TIP3 H1 3889 6.815 3.689 8.698 0.2234 0.3141 -1.1371 16422TIP3 H2 3890 6.711 3.794 8.732 0.3115 0.0339 0.0567 16423TIP3 OH2 3891 10.734 1.004 8.598 0.0273 0.2610 -0.6126 16423TIP3 H1 3892 10.743 0.967 8.686 -3.6607 1.7437 0.5720 16423TIP3 H2 3893 10.714 0.929 8.542 -0.3258 -0.3993 0.3593 16424TIP3 OH2 3894 5.565 0.517 10.716 -0.1973 0.2905 -0.9990 16424TIP3 H1 3895 5.564 0.574 10.639 -0.0392 0.6836 -0.7163 16424TIP3 H2 3896 5.650 0.472 10.712 1.3058 2.7348 0.6550 16425TIP3 OH2 3897 4.620 8.888 9.553 0.5579 0.7189 -0.1605 16425TIP3 H1 3898 4.705 8.921 9.525 0.4134 1.3814 0.1459 16425TIP3 H2 3899 4.582 8.850 9.474 0.6435 1.5124 -0.5988 16426TIP3 OH2 3900 2.103 1.016 9.726 0.6831 -0.0549 -0.9472 16426TIP3 H1 3901 2.136 0.927 9.739 -0.4562 -0.4182 -0.4168 16426TIP3 H2 3902 2.024 1.005 9.674 -0.2259 0.5036 0.2773 16427TIP3 OH2 3903 7.675 7.978 10.813 0.2550 -0.4001 0.3782 16427TIP3 H1 3904 7.628 7.999 10.893 -0.0124 0.0872 0.0959 16427TIP3 H2 3905 7.694 7.884 10.820 0.4251 -0.3159 1.1064 16428TIP3 OH2 3906 2.782 6.673 7.931 -0.5615 0.0473 -0.1225 16428TIP3 H1 3907 2.876 6.682 7.921 -0.6630 2.2263 0.4547 16428TIP3 H2 3908 2.746 6.705 7.848 -0.8134 -1.0543 -0.4571 16429TIP3 OH2 3909 1.627 11.390 14.166 0.9780 0.2546 -0.1425 16429TIP3 H1 3910 1.570 11.460 14.134 -0.7223 -1.5591 -1.3622 16429TIP3 H2 3911 1.633 11.405 14.260 -1.9516 0.3272 0.1374 16430TIP3 OH2 3912 9.443 3.398 12.007 0.0129 0.1146 -0.0643 16430TIP3 H1 3913 9.456 3.485 12.046 1.4769 -0.5284 0.9788 16430TIP3 H2 3914 9.413 3.344 12.080 -0.6053 -0.3423 -0.6461 16431TIP3 OH2 3915 8.382 8.244 12.995 0.1743 -0.4684 -0.0603 16431TIP3 H1 3916 8.439 8.171 12.972 1.0089 0.4240 -0.9442 16431TIP3 H2 3917 8.410 8.270 13.083 1.3857 0.1653 -0.6092 16432TIP3 OH2 3918 10.016 10.025 12.916 -0.0229 -0.0486 0.4128 16432TIP3 H1 3919 10.006 9.952 12.855 0.9714 0.6659 -0.6398 16432TIP3 H2 3920 10.096 10.006 12.964 1.1138 1.0506 -0.9425 16433TIP3 OH2 3921 0.029 10.988 11.182 0.2188 -0.4517 0.4290 16433TIP3 H1 3922 0.054 10.907 11.225 1.0400 -0.8515 -0.7453 16433TIP3 H2 3923 0.111 11.036 11.169 -0.2490 0.5730 1.0855 16434TIP3 OH2 3924 9.536 5.422 8.786 -0.2303 -0.7749 -0.0832 16434TIP3 H1 3925 9.615 5.473 8.773 0.6539 -1.7443 1.1874 16434TIP3 H2 3926 9.482 5.475 8.845 0.3945 -0.9931 0.7042 16435TIP3 OH2 3927 6.933 0.446 7.427 -0.6790 0.0171 0.2863 16435TIP3 H1 3928 6.960 0.538 7.425 0.0048 -0.1806 -0.4951 16435TIP3 H2 3929 6.970 0.412 7.508 0.4379 0.0550 -0.1875 16436TIP3 OH2 3930 0.201 9.490 8.360 -0.2900 0.3729 -0.4478 16436TIP3 H1 3931 0.257 9.452 8.293 0.9003 1.2278 0.0284 16436TIP3 H2 3932 0.132 9.535 8.311 -0.1616 -0.0769 -1.0546 16437TIP3 OH2 3933 3.459 4.717 8.311 0.0756 0.0010 -0.5024 16437TIP3 H1 3934 3.428 4.788 8.256 -0.1991 1.9664 2.0241 16437TIP3 H2 3935 3.469 4.756 8.398 2.5422 -2.3847 0.4256 16438TIP3 OH2 3936 1.309 1.374 13.122 -0.5091 -0.0914 0.5716 16438TIP3 H1 3937 1.258 1.352 13.045 1.7568 -1.6456 -0.6117 16438TIP3 H2 3938 1.268 1.325 13.194 -2.7987 1.5773 0.5175 16439TIP3 OH2 3939 1.410 0.326 10.856 0.7468 0.1293 -0.3318 16439TIP3 H1 3940 1.405 0.421 10.851 1.2001 0.3159 1.6461 16439TIP3 H2 3941 1.466 0.300 10.783 1.7933 1.5192 -0.0654 16440TIP3 OH2 3942 1.771 8.272 9.654 -0.1199 -0.1331 -0.6657 16440TIP3 H1 3943 1.831 8.316 9.714 -1.5393 0.6017 0.2792 16440TIP3 H2 3944 1.791 8.308 9.568 1.8573 -1.0991 -0.6509 16441TIP3 OH2 3945 5.802 9.955 9.976 -0.2746 -0.1784 -0.6691 16441TIP3 H1 3946 5.772 10.046 9.973 -2.8077 -0.9288 -2.7071 16441TIP3 H2 3947 5.824 9.935 9.885 -1.0827 -1.9537 -0.5084 16442TIP3 OH2 3948 4.742 0.152 10.088 0.2416 -0.9648 0.3676 16442TIP3 H1 3949 4.813 0.150 10.024 1.7199 -0.9575 1.9543 16442TIP3 H2 3950 4.752 0.236 10.134 0.4509 -1.8103 1.9316 16443TIP3 OH2 3951 7.988 3.037 11.077 -0.2158 0.7324 0.1289 16443TIP3 H1 3952 7.929 3.091 11.026 0.0221 1.0680 0.2073 16443TIP3 H2 3953 8.007 3.089 11.155 -2.0233 -0.4926 1.4832 16444TIP3 OH2 3954 8.309 9.482 13.179 0.1779 0.2494 0.5712 16444TIP3 H1 3955 8.240 9.446 13.123 -0.9505 0.7734 1.5831 16444TIP3 H2 3956 8.357 9.542 13.123 0.7426 -1.1927 -0.5506 16445TIP3 OH2 3957 2.403 8.558 9.673 -0.0826 0.3140 0.4869 16445TIP3 H1 3958 2.470 8.577 9.607 -0.8827 -0.6764 -0.6546 16445TIP3 H2 3959 2.333 8.515 9.624 -0.4392 -1.0285 2.1064 16446TIP3 OH2 3960 1.393 10.020 11.702 0.4799 0.4279 0.3432 16446TIP3 H1 3961 1.482 10.025 11.668 0.3495 -1.8182 -0.4576 16446TIP3 H2 3962 1.373 9.927 11.704 -2.3660 0.9203 -0.8172 16447TIP3 OH2 3963 0.605 6.375 21.479 0.4334 -0.1218 0.1626 16447TIP3 H1 3964 0.544 6.448 21.493 1.1514 0.2487 1.4499 16447TIP3 H2 3965 0.558 6.298 21.511 0.1121 -0.0550 -0.1394 16448TIP3 OH2 3966 11.008 10.578 14.115 0.3528 0.0222 -0.2104 16448TIP3 H1 3967 11.072 10.525 14.068 0.5599 0.3324 -0.2813 16448TIP3 H2 3968 10.985 10.648 14.054 1.9625 1.4867 0.7487 16449TIP3 OH2 3969 11.248 1.759 10.387 0.3544 0.7198 0.4040 16449TIP3 H1 3970 11.212 1.831 10.335 -0.6264 -0.5109 -0.6640 16449TIP3 H2 3971 11.198 1.761 10.468 -0.2631 0.7241 0.0313 16450TIP3 OH2 3972 8.811 4.396 8.205 -0.1741 -0.2718 -0.4288 16450TIP3 H1 3973 8.746 4.343 8.158 0.0231 -0.9213 0.0123 16450TIP3 H2 3974 8.781 4.486 8.194 -1.0773 -0.5478 -0.3490 16451TIP3 OH2 3975 7.795 10.713 15.138 0.2256 -0.4354 -0.0039 16451TIP3 H1 3976 7.731 10.651 15.173 0.3618 -0.9582 -0.6459 16451TIP3 H2 3977 7.752 10.798 15.142 -1.7621 -1.1417 -3.2221 16452TIP3 OH2 3978 10.866 6.781 14.628 -0.3343 -0.7601 0.8736 16452TIP3 H1 3979 10.806 6.756 14.698 1.9475 -0.1995 3.2276 16452TIP3 H2 3980 10.949 6.740 14.653 0.4080 -1.1526 -1.9770 16453TIP3 OH2 3981 4.578 0.697 2.825 -0.0481 0.2950 0.7266 16453TIP3 H1 3982 4.592 0.723 2.916 0.3329 -1.5042 1.2097 16453TIP3 H2 3983 4.496 0.648 2.826 -0.3193 0.7060 -0.0183 16454TIP3 OH2 3984 0.249 9.173 8.785 0.2872 0.8521 -0.0442 16454TIP3 H1 3985 0.202 9.211 8.711 0.2446 0.6093 -0.1440 16454TIP3 H2 3986 0.339 9.202 8.774 0.0032 2.0160 0.6152 16455TIP3 OH2 3987 6.705 6.927 11.328 0.9835 0.2495 0.2681 16455TIP3 H1 3988 6.722 6.849 11.275 -2.4172 -0.5471 0.1611 16455TIP3 H2 3989 6.732 6.903 11.417 0.7204 -0.7331 0.0827 16456TIP3 OH2 3990 1.149 9.703 7.998 -0.5781 -0.0724 0.4778 16456TIP3 H1 3991 1.127 9.728 7.908 -0.8751 0.6844 0.7583 16456TIP3 H2 3992 1.166 9.786 8.042 -0.7232 -0.4250 1.2004 16457TIP3 OH2 3993 9.380 5.575 10.051 0.3990 -0.0286 -0.2711 16457TIP3 H1 3994 9.343 5.662 10.041 1.5970 0.4564 -0.6625 16457TIP3 H2 3995 9.474 5.589 10.056 0.4795 -1.0725 2.5237 16458TIP3 OH2 3996 7.836 11.178 8.060 0.1454 0.1499 0.3326 16458TIP3 H1 3997 7.878 11.215 7.982 0.3194 -0.2225 0.2500 16458TIP3 H2 3998 7.744 11.205 8.052 0.3989 1.1590 0.6312 16459TIP3 OH2 3999 1.076 4.116 12.196 0.1880 0.2212 -0.4292 16459TIP3 H1 4000 1.152 4.086 12.148 0.7273 -0.0935 0.5884 16459TIP3 H2 4001 1.078 4.211 12.188 -0.0311 0.1496 -1.4514 16460TIP3 OH2 4002 0.600 8.968 9.984 -0.7816 0.1846 -0.1449 16460TIP3 H1 4003 0.682 8.988 9.939 0.2200 0.2290 1.5971 16460TIP3 H2 4004 0.542 9.041 9.962 0.2950 1.1374 0.0910 16461TIP3 OH2 4005 5.875 2.070 13.654 -0.4002 0.0737 -0.7919 16461TIP3 H1 4006 5.837 2.139 13.599 -2.1758 -1.8159 -2.0861 16461TIP3 H2 4007 5.896 1.999 13.593 0.8386 -0.7971 0.5681 16462TIP3 OH2 4008 5.176 8.630 9.238 -0.0881 0.4617 0.1860 16462TIP3 H1 4009 5.108 8.697 9.226 -0.3746 0.1865 0.2885 16462TIP3 H2 4010 5.239 8.649 9.168 -1.0208 -0.2125 -0.8680 16463TIP3 OH2 4011 6.733 9.097 2.776 -0.3689 -0.1050 0.4749 16463TIP3 H1 4012 6.801 9.115 2.840 -1.3895 -0.7279 1.7746 16463TIP3 H2 4013 6.764 9.020 2.728 0.1498 0.0448 0.5639 16464TIP3 OH2 4014 2.367 10.703 9.158 0.3337 -0.0253 -0.0385 16464TIP3 H1 4015 2.326 10.757 9.091 -0.0634 0.9835 0.9884 16464TIP3 H2 4016 2.461 10.718 9.148 0.2081 1.1867 0.4918 16465TIP3 OH2 4017 9.398 5.599 13.634 -0.0127 -0.7659 -0.1459 16465TIP3 H1 4018 9.411 5.581 13.727 0.9481 0.6113 0.0339 16465TIP3 H2 4019 9.340 5.675 13.632 0.8827 -0.0644 -0.6049 16466TIP3 OH2 4020 11.473 1.773 11.121 -0.2798 0.3142 -0.7757 16466TIP3 H1 4021 11.482 1.788 11.216 -0.4989 -0.9922 -0.5324 16466TIP3 H2 4022 11.535 1.702 11.102 -0.9707 -0.1323 -1.4142 16467TIP3 OH2 4023 8.585 5.370 14.953 0.2558 -0.6639 0.0633 16467TIP3 H1 4024 8.560 5.385 15.044 1.0933 -1.2764 0.3991 16467TIP3 H2 4025 8.550 5.284 14.932 -1.1610 0.0488 -0.6539 16468TIP3 OH2 4026 11.073 4.607 9.291 -0.1526 0.1445 0.9186 16468TIP3 H1 4027 11.098 4.670 9.224 -0.1798 -1.2146 -0.4216 16468TIP3 H2 4028 11.119 4.636 9.370 -1.2251 2.6023 0.7378 16469TIP3 OH2 4029 6.256 8.333 14.923 0.2335 -0.3773 0.1424 16469TIP3 H1 4030 6.277 8.240 14.927 0.7982 -0.2599 -0.0033 16469TIP3 H2 4031 6.336 8.374 14.890 -0.8289 -0.1365 -2.3420 16470TIP3 OH2 4032 7.715 8.149 7.792 -0.3512 0.2515 -0.1274 16470TIP3 H1 4033 7.786 8.104 7.837 -1.0057 -0.6362 0.0510 16470TIP3 H2 4034 7.698 8.227 7.845 -0.6261 -0.4106 0.7780 16471TIP3 OH2 4035 10.304 3.699 12.316 0.3268 -0.5409 -0.1481 16471TIP3 H1 4036 10.247 3.765 12.355 -1.6736 -0.9725 -2.1534 16471TIP3 H2 4037 10.391 3.718 12.352 -0.6805 1.4810 1.3827 16472TIP3 OH2 4038 4.228 7.947 10.827 -0.4768 -0.9502 0.3115 16472TIP3 H1 4039 4.242 7.898 10.908 -1.4737 -0.4606 0.8025 16472TIP3 H2 4040 4.164 7.896 10.778 -0.9871 -0.5106 0.5078 16473TIP3 OH2 4041 4.352 2.024 11.349 0.9451 -0.0087 1.1193 16473TIP3 H1 4042 4.447 2.038 11.355 0.8111 0.7686 1.6152 16473TIP3 H2 4043 4.341 1.965 11.275 1.4322 4.2477 -2.7786 16474TIP3 OH2 4044 7.880 6.817 13.215 -0.3404 -0.0557 -0.3965 16474TIP3 H1 4045 7.931 6.851 13.288 -0.4544 1.1231 -0.8501 16474TIP3 H2 4046 7.799 6.786 13.256 -0.3788 0.5403 -0.0100 16475TIP3 OH2 4047 4.502 1.316 8.208 -0.0123 -0.1286 0.2237 16475TIP3 H1 4048 4.561 1.389 8.227 1.5957 -1.0265 -1.0727 16475TIP3 H2 4049 4.545 1.268 8.138 -2.3571 -0.7972 -0.8712 16476TIP3 OH2 4050 7.009 9.294 13.534 0.3746 -0.1705 -0.0698 16476TIP3 H1 4051 6.976 9.273 13.622 0.0901 -0.5743 -0.2671 16476TIP3 H2 4052 7.030 9.387 13.538 -0.3300 -0.0116 0.2136 16477TIP3 OH2 4053 0.311 8.002 12.880 -0.3342 0.2681 -0.1740 16477TIP3 H1 4054 0.329 8.017 12.973 -1.0313 -0.6186 0.1217 16477TIP3 H2 4055 0.218 8.022 12.870 0.3573 3.4722 -1.3967 16478TIP3 OH2 4056 10.766 1.314 12.098 -0.1174 -0.7603 -0.3116 16478TIP3 H1 4057 10.767 1.344 12.007 -2.6825 0.1611 -0.1417 16478TIP3 H2 4058 10.781 1.220 12.093 -2.0214 -1.0552 -1.9379 16479TIP3 OH2 4059 0.845 6.634 12.961 -0.7412 0.0716 -0.5524 16479TIP3 H1 4060 0.854 6.724 12.994 -1.3215 1.0270 -2.7893 16479TIP3 H2 4061 0.931 6.594 12.975 -0.3316 1.1327 0.0693 16480TIP3 OH2 4062 9.890 4.458 8.023 0.3890 -0.3972 0.4303 16480TIP3 H1 4063 9.931 4.477 7.939 0.3843 -0.8629 0.3180 16480TIP3 H2 4064 9.833 4.533 8.040 0.0220 -0.5251 -0.2103 16481TIP3 OH2 4065 0.472 0.801 9.562 -0.2722 0.0722 -0.5453 16481TIP3 H1 4066 0.439 0.795 9.472 -0.8796 -0.1789 -0.3094 16481TIP3 H2 4067 0.509 0.715 9.579 2.6101 0.9779 -1.5828 16482TIP3 OH2 4068 3.756 3.718 11.955 0.5388 -0.3753 0.3227 16482TIP3 H1 4069 3.695 3.693 11.886 0.3901 0.0897 0.2818 16482TIP3 H2 4070 3.791 3.635 11.988 2.0910 -0.5513 -1.6204 16483TIP3 OH2 4071 6.533 11.000 8.805 -0.0654 0.2011 -0.1337 16483TIP3 H1 4072 6.525 11.062 8.878 0.4961 -0.7007 0.7209 16483TIP3 H2 4073 6.480 11.038 8.735 2.3586 3.0644 -0.6181 16484TIP3 OH2 4074 10.755 0.595 8.289 0.3995 0.0130 0.0818 16484TIP3 H1 4075 10.768 0.614 8.196 -0.8063 -0.6787 -0.2469 16484TIP3 H2 4076 10.722 0.505 8.291 0.3077 0.0600 1.1764 16485TIP3 OH2 4077 0.985 5.734 7.710 -0.0517 0.0665 -0.1589 16485TIP3 H1 4078 0.941 5.759 7.629 -3.3832 -0.2082 1.3955 16485TIP3 H2 4079 0.969 5.807 7.770 1.2757 -0.2641 0.6492 16486TIP3 OH2 4080 9.623 9.841 9.167 -0.2376 0.4450 0.1056 16486TIP3 H1 4081 9.701 9.815 9.119 -0.4522 0.8764 -0.4814 16486TIP3 H2 4082 9.642 9.928 9.200 0.1815 -0.1204 1.4218 16487TIP3 OH2 4083 10.321 6.773 11.545 -0.1106 -0.1970 -0.0035 16487TIP3 H1 4084 10.291 6.751 11.633 1.3205 -0.3876 0.4624 16487TIP3 H2 4085 10.265 6.722 11.487 0.5777 -2.0579 0.9059 16488TIP3 OH2 4086 0.004 9.778 14.063 0.4356 0.2311 -1.1478 16488TIP3 H1 4087 0.057 9.704 14.030 0.6454 0.7957 -2.1187 16488TIP3 H2 4088 -0.024 9.824 13.984 0.2006 1.1243 -0.5538 16489TIP3 OH2 4089 10.145 4.341 7.782 0.0860 -0.7083 -0.5620 16489TIP3 H1 4090 10.067 4.395 7.770 -0.2154 -0.4779 2.0602 16489TIP3 H2 4091 10.217 4.394 7.747 -0.5899 0.1570 -0.6508 16490TIP3 OH2 4092 10.355 7.691 11.202 -0.5959 0.2373 -0.1012 16490TIP3 H1 4093 10.343 7.609 11.249 0.7887 -0.3023 -0.6221 16490TIP3 H2 4094 10.370 7.664 11.111 -0.2707 1.0783 -0.3046 16491TIP3 OH2 4095 9.133 1.482 7.133 0.2353 0.7970 0.6774 16491TIP3 H1 4096 9.225 1.510 7.130 -0.0175 1.6263 0.1414 16491TIP3 H2 4097 9.123 1.424 7.057 0.9688 -1.5398 2.2524 16492TIP3 OH2 4098 9.188 4.742 10.232 0.2697 -0.3906 0.2086 16492TIP3 H1 4099 9.179 4.690 10.153 -1.8618 1.5943 -0.9531 16492TIP3 H2 4100 9.156 4.829 10.208 -1.6157 0.0012 3.5250 16493TIP3 OH2 4101 1.560 2.468 13.343 -0.3465 0.1354 -0.4861 16493TIP3 H1 4102 1.574 2.381 13.305 1.8338 0.4977 -0.6668 16493TIP3 H2 4103 1.465 2.478 13.346 -0.6606 -2.1178 -0.7493 16494TIP3 OH2 4104 8.017 0.754 10.062 0.3236 0.1542 -0.1329 16494TIP3 H1 4105 8.010 0.733 10.155 -1.1557 -0.1287 -0.2886 16494TIP3 H2 4106 7.960 0.830 10.050 -0.1402 -0.2969 -0.9374 16495TIP3 OH2 4107 3.831 8.301 13.490 -0.3571 0.2554 -0.0182 16495TIP3 H1 4108 3.815 8.269 13.579 0.5978 -0.6297 -0.1457 16495TIP3 H2 4109 3.841 8.222 13.438 0.3168 0.7666 -0.6807 16496TIP3 OH2 4110 0.416 1.229 11.173 -0.2527 0.4783 -0.1379 16496TIP3 H1 4111 0.477 1.268 11.235 -0.2551 0.9752 -0.4466 16496TIP3 H2 4112 0.416 1.288 11.098 0.5895 -0.6907 -1.0876 16497TIP3 OH2 4113 2.060 0.465 8.112 -0.2799 -0.2920 -0.1568 16497TIP3 H1 4114 2.067 0.410 8.190 1.0318 0.6732 0.4424 16497TIP3 H2 4115 2.097 0.412 8.042 0.4270 -0.4029 0.2942 16498TIP3 OH2 4116 10.792 11.438 12.648 0.3143 0.5976 0.4162 16498TIP3 H1 4117 10.872 11.386 12.639 -0.7499 -0.9091 -0.9356 16498TIP3 H2 4118 10.821 11.529 12.637 1.4673 -0.0496 -3.6261 16499TIP3 OH2 4119 2.788 2.650 13.776 0.0263 0.6070 0.2269 16499TIP3 H1 4120 2.794 2.709 13.851 -0.1030 -0.1167 0.8206 16499TIP3 H2 4121 2.863 2.672 13.721 0.5664 0.6197 0.9612 16500TIP3 OH2 4122 0.190 6.469 10.353 0.0307 0.1154 -0.1240 16500TIP3 H1 4123 0.209 6.524 10.277 0.2671 -0.5582 -0.5636 16500TIP3 H2 4124 0.226 6.517 10.427 -1.2331 1.3447 -0.2663 16501TIP3 OH2 4125 9.552 8.032 10.254 -0.5951 -0.4083 0.2143 16501TIP3 H1 4126 9.457 8.037 10.243 -0.5145 1.2458 0.0487 16501TIP3 H2 4127 9.564 7.983 10.335 -1.6419 0.5013 0.9499 16502TIP3 OH2 4128 0.671 0.140 14.805 -0.5474 -0.1234 0.2706 16502TIP3 H1 4129 0.623 0.090 14.872 -3.2454 1.7044 -0.1375 16502TIP3 H2 4130 0.660 0.231 14.830 2.2360 0.4709 -0.3058 16503TIP3 OH2 4131 2.539 4.626 9.108 -0.6326 -0.0050 0.0247 16503TIP3 H1 4132 2.474 4.557 9.090 -1.3198 0.2736 1.3297 16503TIP3 H2 4133 2.527 4.646 9.200 1.6768 -0.2943 0.4409 16504TIP3 OH2 4134 9.332 7.689 12.869 0.1947 -0.4820 0.5994 16504TIP3 H1 4135 9.385 7.652 12.798 -1.0415 0.1826 -0.7377 16504TIP3 H2 4136 9.321 7.781 12.846 -1.6921 -0.6343 0.6677 16505TIP3 OH2 4137 10.629 4.776 9.677 -0.2544 0.0841 0.2007 16505TIP3 H1 4138 10.708 4.804 9.631 0.7516 -0.1601 1.6827 16505TIP3 H2 4139 10.627 4.831 9.756 -1.8302 0.3921 -0.0245 16506TIP3 OH2 4140 3.710 9.518 8.405 -0.1003 0.6181 -0.2324 16506TIP3 H1 4141 3.627 9.562 8.389 0.2941 0.5540 -2.9227 16506TIP3 H2 4142 3.703 9.435 8.359 0.6870 -0.3449 1.3159 16507TIP3 OH2 4143 9.612 6.642 14.047 -0.2262 -0.4831 0.0236 16507TIP3 H1 4144 9.566 6.643 14.131 -0.1240 0.2399 0.0717 16507TIP3 H2 4145 9.704 6.650 14.070 -0.2266 0.0993 -0.1775 16508TIP3 OH2 4146 4.220 9.700 13.845 0.3610 -0.1924 -0.1264 16508TIP3 H1 4147 4.299 9.648 13.835 -0.9384 -2.3249 0.2285 16508TIP3 H2 4148 4.223 9.730 13.936 0.0130 -1.5855 0.3580 16509TIP3 OH2 4149 0.030 8.729 10.431 0.6194 -0.0466 -0.0949 16509TIP3 H1 4150 0.123 8.752 10.423 0.2883 2.0513 1.3418 16509TIP3 H2 4151 0.012 8.734 10.524 -1.5129 2.1982 -0.5239 16510TIP3 OH2 4152 3.376 4.290 10.242 0.4116 -0.5386 0.7100 16510TIP3 H1 4153 3.318 4.341 10.299 -0.9462 0.2169 -1.2382 16510TIP3 H2 4154 3.459 4.337 10.245 -0.1268 0.4478 0.7683 16511TIP3 OH2 4155 6.121 1.074 13.175 -0.4862 -0.0689 0.9443 16511TIP3 H1 4156 6.174 1.137 13.223 -1.2303 0.9789 0.4460 16511TIP3 H2 4157 6.118 1.108 13.086 1.0102 -2.0647 0.0540 16512TIP3 OH2 4158 2.790 0.930 14.060 0.4342 -0.3700 0.0991 16512TIP3 H1 4159 2.815 0.874 14.134 1.7336 0.9792 0.7307 16512TIP3 H2 4160 2.873 0.966 14.028 -0.2323 0.0098 -1.2773 16513TIP3 OH2 4161 0.952 5.357 10.016 0.4405 0.6758 0.3158 16513TIP3 H1 4162 0.908 5.382 9.935 -0.5330 -0.0847 0.5938 16513TIP3 H2 4163 1.002 5.435 10.041 0.6982 0.9393 -0.9656 16514TIP3 OH2 4164 8.492 3.392 12.247 0.2856 -0.4018 -0.0760 16514TIP3 H1 4165 8.543 3.379 12.167 -0.7224 1.8213 -1.1651 16514TIP3 H2 4166 8.556 3.426 12.310 1.1464 -2.4199 0.2566 16515TIP3 OH2 4167 10.458 7.652 10.593 0.2359 -0.4056 0.4985 16515TIP3 H1 4168 10.503 7.571 10.571 0.1800 -0.8583 1.9397 16515TIP3 H2 4169 10.367 7.626 10.607 0.2755 -0.1603 1.2639 16516TIP3 OH2 4170 6.711 11.516 15.183 0.1851 -0.4135 0.2867 16516TIP3 H1 4171 6.679 11.429 15.159 1.3838 -0.6996 -0.3456 16516TIP3 H2 4172 6.673 11.574 15.118 2.8716 -1.0926 -2.0781 16517TIP3 OH2 4173 2.718 8.351 10.991 -0.3251 0.1790 -0.6680 16517TIP3 H1 4174 2.661 8.282 10.958 -0.4103 0.1162 -0.3838 16517TIP3 H2 4175 2.747 8.398 10.912 -0.3586 -0.1077 -0.8499 16518TIP3 OH2 4176 6.690 1.670 9.880 -0.3616 0.4010 0.5644 16518TIP3 H1 4177 6.772 1.625 9.857 -0.7194 -0.9859 1.8377 16518TIP3 H2 4178 6.685 1.662 9.976 -0.9301 2.3615 0.7364 16519TIP3 OH2 4179 2.187 4.876 10.084 -0.4195 0.3104 -0.4682 16519TIP3 H1 4180 2.178 4.939 10.156 0.0706 -0.3058 0.1450 16519TIP3 H2 4181 2.138 4.799 10.114 -0.7585 0.2768 -1.0825 16520TIP3 OH2 4182 8.923 6.569 12.660 0.0497 0.3578 0.1403 16520TIP3 H1 4183 8.902 6.549 12.751 0.8783 0.8290 0.4515 16520TIP3 H2 4184 9.015 6.543 12.650 0.1616 0.9178 -0.3664 16521TIP3 OH2 4185 5.750 6.997 10.371 0.0640 0.6348 -0.4075 16521TIP3 H1 4186 5.748 7.066 10.438 -0.3466 0.4816 -0.2619 16521TIP3 H2 4187 5.752 6.916 10.422 1.1356 0.5462 -0.5711 16522TIP3 OH2 4188 5.193 10.379 11.149 -0.5538 -0.8796 -0.3109 16522TIP3 H1 4189 5.230 10.293 11.166 -1.1505 -1.0802 0.0125 16522TIP3 H2 4190 5.117 10.384 11.206 -1.5126 -0.8135 -1.5426 16523TIP3 OH2 4191 10.149 5.338 7.461 -0.1315 -0.3947 -0.1583 16523TIP3 H1 4192 10.233 5.367 7.498 -0.0212 -0.7055 -0.1652 16523TIP3 H2 4193 10.111 5.417 7.423 -0.0190 -0.1711 0.1873 16524TIP3 OH2 4194 11.022 9.338 12.329 -0.3713 0.4901 -0.0487 16524TIP3 H1 4195 11.033 9.337 12.234 0.7267 -0.8483 0.0720 16524TIP3 H2 4196 10.997 9.249 12.351 1.8959 0.0871 1.1729 16525TIP3 OH2 4197 0.387 6.220 9.078 -0.0088 0.1435 -0.0818 16525TIP3 H1 4198 0.470 6.195 9.118 0.1022 0.5838 -0.0321 16525TIP3 H2 4199 0.327 6.230 9.152 -0.2187 -0.5816 -0.1485 16526TIP3 OH2 4200 6.706 5.300 9.152 -0.1601 0.0005 0.0484 16526TIP3 H1 4201 6.700 5.384 9.197 -0.1839 -0.3037 0.6290 16526TIP3 H2 4202 6.632 5.249 9.187 0.0357 -0.3681 -0.0669 16527TIP3 OH2 4203 3.391 10.311 8.537 0.3825 0.3494 0.9987 16527TIP3 H1 4204 3.367 10.376 8.471 0.7063 0.1953 0.7257 16527TIP3 H2 4205 3.413 10.233 8.486 -0.8021 -0.2467 1.3562 16528TIP3 OH2 4206 9.308 5.026 9.328 -0.9769 0.1898 0.0055 16528TIP3 H1 4207 9.355 5.028 9.245 -2.5424 -0.9098 -0.9620 16528TIP3 H2 4208 9.354 5.089 9.384 -0.0486 1.1599 -1.7747 16529TIP3 OH2 4209 6.476 10.321 10.608 0.2632 -0.3215 0.3097 16529TIP3 H1 4210 6.462 10.410 10.574 -0.3039 -0.9672 -1.2484 16529TIP3 H2 4211 6.446 10.325 10.699 -0.6623 0.8365 -0.0261 16530TIP3 OH2 4212 10.730 11.482 14.179 0.3590 -0.0711 0.1771 16530TIP3 H1 4213 10.671 11.558 14.177 -0.2089 -0.5184 -1.1221 16530TIP3 H2 4214 10.672 11.408 14.198 0.5079 -0.5041 -1.0160 16531TIP3 OH2 4215 1.805 6.824 8.627 0.5764 -0.1854 0.2374 16531TIP3 H1 4216 1.886 6.820 8.576 0.3271 -1.4359 -0.1044 16531TIP3 H2 4217 1.778 6.916 8.623 1.6883 0.1401 -0.0868 16532TIP3 OH2 4218 0.778 11.332 13.598 -0.2448 -0.4730 -0.2942 16532TIP3 H1 4219 0.800 11.243 13.569 -0.6677 -0.5666 -0.3363 16532TIP3 H2 4220 0.683 11.331 13.607 -0.1112 -0.5111 1.3062 16533TIP3 OH2 4221 3.323 1.215 10.233 -0.3269 0.0690 0.7177 16533TIP3 H1 4222 3.400 1.269 10.255 0.5965 -0.8726 -0.0680 16533TIP3 H2 4223 3.346 1.176 10.148 -2.0907 0.5007 0.0065 16534TIP3 OH2 4224 0.129 10.984 14.089 0.1864 0.2618 0.2559 16534TIP3 H1 4225 0.114 11.077 14.104 -1.6074 -0.0270 0.5296 16534TIP3 H2 4226 0.189 10.958 14.159 1.3880 1.3561 -0.3307 16535TIP3 OH2 4227 8.619 11.595 11.755 0.2628 0.3285 0.0046 16535TIP3 H1 4228 8.709 11.591 11.722 0.1310 -0.8249 -0.2656 16535TIP3 H2 4229 8.569 11.542 11.693 -0.2620 -0.6013 1.1849 16536TIP3 OH2 4230 2.266 2.957 12.595 0.2887 -0.0411 -0.8834 16536TIP3 H1 4231 2.186 2.924 12.553 -0.8444 -0.3986 1.4312 16536TIP3 H2 4232 2.242 2.969 12.687 3.1637 -1.0236 0.0788 16537TIP3 OH2 4233 5.960 7.436 13.766 0.1708 0.1059 -0.8503 16537TIP3 H1 4234 6.029 7.410 13.827 -1.5687 1.6689 2.0386 16537TIP3 H2 4235 5.933 7.355 13.724 0.4568 -1.3810 1.6373 16538TIP3 OH2 4236 4.469 2.117 14.572 -0.6889 -0.2687 -0.4525 16538TIP3 H1 4237 4.494 2.027 14.591 -2.1572 -0.5757 0.2023 16538TIP3 H2 4238 4.383 2.109 14.531 -0.6102 0.8111 -0.8481 16539TIP3 OH2 4239 6.194 10.944 14.483 -0.4404 -0.0824 0.3611 16539TIP3 H1 4240 6.154 10.860 14.505 1.0976 -0.8595 0.2802 16539TIP3 H2 4241 6.261 10.957 14.550 -1.7401 1.9253 1.3844 16540TIP3 OH2 4242 4.659 1.094 8.567 0.5283 0.5277 -0.2833 16540TIP3 H1 4243 4.589 1.074 8.505 1.3455 0.5190 -1.2190 16540TIP3 H2 4244 4.647 1.187 8.587 -1.5652 -0.1105 1.9225 16541TIP3 OH2 4245 0.433 9.868 8.754 -0.6331 -0.8394 -0.4497 16541TIP3 H1 4246 0.433 9.910 8.668 1.7041 -0.6921 -0.4355 16541TIP3 H2 4247 0.375 9.923 8.807 0.1079 0.7204 -1.2030 16542TIP3 OH2 4248 5.291 10.816 11.829 0.5387 0.5211 0.0232 16542TIP3 H1 4249 5.256 10.729 11.810 0.2078 0.6228 0.1628 16542TIP3 H2 4250 5.261 10.871 11.757 0.6164 0.5534 0.0153 16543TIP3 OH2 4251 2.449 11.080 8.875 0.0264 -0.4669 0.2784 16543TIP3 H1 4252 2.479 11.150 8.934 -0.5097 0.8535 -0.9674 16543TIP3 H2 4253 2.393 11.026 8.930 1.8739 -0.9979 1.7517 16544TIP3 OH2 4254 1.008 6.955 11.770 -0.1241 0.4975 -0.2906 16544TIP3 H1 4255 0.965 6.914 11.694 0.2076 -0.8237 0.2123 16544TIP3 H2 4256 1.101 6.931 11.760 0.0656 1.0793 0.0602 16545TIP3 OH2 4257 7.965 5.760 13.160 0.5088 0.0916 0.1651 16545TIP3 H1 4258 8.024 5.687 13.140 1.9529 1.3811 -0.4721 16545TIP3 H2 4259 7.964 5.812 13.080 0.2475 1.2659 0.9145 16546TIP3 OH2 4260 10.380 2.634 14.073 0.1476 -0.3522 -0.1402 16546TIP3 H1 4261 10.453 2.689 14.046 -0.3037 -1.0073 -3.0174 16546TIP3 H2 4262 10.379 2.562 14.009 -2.6686 -0.6444 0.1063 16547TIP3 OH2 4263 1.869 0.079 10.528 0.3779 -0.3479 -0.4008 16547TIP3 H1 4264 1.954 0.104 10.491 -0.0389 0.1576 -1.0286 16547TIP3 H2 4265 1.805 0.124 10.474 -0.3074 -0.9313 -0.0905 16548TIP3 OH2 4266 10.025 9.738 14.038 -0.3964 -0.5805 -0.0097 16548TIP3 H1 4267 9.947 9.776 14.079 -0.9273 -1.4033 -0.2382 16548TIP3 H2 4268 9.991 9.675 13.975 0.4515 -1.4412 0.3619 16549TIP3 OH2 4269 8.217 9.305 14.641 0.3068 -0.0278 0.4962 16549TIP3 H1 4270 8.210 9.396 14.671 -0.8074 -0.2042 0.8400 16549TIP3 H2 4271 8.246 9.257 14.718 -1.7378 -0.3513 1.1276 16550TIP3 OH2 4272 9.965 7.816 10.218 -0.4424 -0.2704 -0.5668 16550TIP3 H1 4273 9.960 7.869 10.297 -0.1997 1.4189 -1.6378 16550TIP3 H2 4274 9.946 7.877 10.146 -0.8369 -1.7779 -1.8103 16551TIP3 OH2 4275 0.474 10.502 7.696 0.8048 0.8423 -0.2413 16551TIP3 H1 4276 0.379 10.496 7.705 0.7796 1.5892 0.0263 16551TIP3 H2 4277 0.489 10.499 7.601 0.7096 -1.8063 -0.2501 16552TIP3 OH2 4278 8.604 11.332 12.654 -0.0940 -0.5220 -0.2686 16552TIP3 H1 4279 8.564 11.414 12.685 1.2001 -0.9275 2.7806 16552TIP3 H2 4280 8.543 11.264 12.684 1.5737 -0.9784 2.3984 16553TIP3 OH2 4281 10.138 0.960 8.838 -0.1537 0.2196 -0.3354 16553TIP3 H1 4282 10.130 0.871 8.873 0.5024 -0.0146 -0.7766 16553TIP3 H2 4283 10.232 0.977 8.834 -0.2735 0.9417 -0.2436 16554TIP3 OH2 4284 9.643 2.072 10.298 -0.3001 -0.1171 0.0786 16554TIP3 H1 4285 9.739 2.074 10.291 -0.2588 0.0211 0.6237 16554TIP3 H2 4286 9.618 2.164 10.291 -0.4406 -0.1999 -0.6029 16555TIP3 OH2 4287 1.436 9.668 10.447 -0.0114 0.3260 -0.1050 16555TIP3 H1 4288 1.405 9.730 10.512 -0.6033 -0.1369 0.0707 16555TIP3 H2 4289 1.404 9.703 10.363 0.3098 0.6541 -0.0904 16556TIP3 OH2 4290 2.701 10.688 8.197 -0.6169 -0.7226 0.1089 16556TIP3 H1 4291 2.663 10.626 8.259 -0.2298 0.7606 1.9253 16556TIP3 H2 4292 2.640 10.762 8.196 -1.0888 -1.0953 -2.0295 16557TIP3 OH2 4293 7.645 6.624 14.540 -0.5047 1.0918 0.2122 16557TIP3 H1 4294 7.712 6.647 14.604 0.0011 -0.1013 0.1302 16557TIP3 H2 4295 7.687 6.559 14.484 -1.3298 1.2487 -0.6069 16558TIP3 OH2 4296 7.051 3.228 10.302 0.0306 -0.4535 -0.2438 16558TIP3 H1 4297 7.115 3.262 10.364 -2.8820 1.7226 1.8504 16558TIP3 H2 4298 7.015 3.150 10.345 -0.8966 0.1516 0.0995 16559TIP3 OH2 4299 2.696 3.195 12.117 -0.1753 -0.2557 -0.6095 16559TIP3 H1 4300 2.693 3.232 12.205 -0.1518 -0.4414 -0.5299 16559TIP3 H2 4301 2.608 3.161 12.102 0.3059 -1.8943 0.0712 16560TIP3 OH2 4302 6.086 10.441 9.935 0.5467 0.3776 0.3524 16560TIP3 H1 4303 6.051 10.520 9.975 -1.2738 -1.9451 3.8851 16560TIP3 H2 4304 6.164 10.420 9.986 -1.7115 -2.5354 3.0196 16561TIP3 OH2 4305 11.254 8.144 8.860 0.1788 -0.1397 0.0155 16561TIP3 H1 4306 11.318 8.194 8.910 0.3779 0.0964 -0.4599 16561TIP3 H2 4307 11.180 8.132 8.919 -0.0019 0.9879 0.0482 16562TIP3 OH2 4308 3.268 0.884 8.948 0.6257 -0.3004 0.1834 16562TIP3 H1 4309 3.349 0.928 8.924 -0.4336 2.4300 1.2238 16562TIP3 H2 4310 3.284 0.851 9.037 0.2915 1.2039 0.8286 16563TIP3 OH2 4311 1.960 6.499 14.929 0.1727 0.3690 0.0911 16563TIP3 H1 4312 2.010 6.525 14.852 1.7438 0.6123 1.1534 16563TIP3 H2 4313 1.962 6.576 14.986 1.7051 -0.7910 1.6880 16564TIP3 OH2 4314 9.172 2.007 11.180 0.0585 0.2951 0.9043 16564TIP3 H1 4315 9.114 1.981 11.108 0.2694 2.1556 -0.0015 16564TIP3 H2 4316 9.117 2.005 11.258 -0.3157 -1.2190 0.6288 16565TIP3 OH2 4317 5.824 9.374 8.484 0.4103 0.3929 0.1138 16565TIP3 H1 4318 5.910 9.383 8.443 0.4303 1.5765 0.3854 16565TIP3 H2 4319 5.819 9.282 8.509 1.7352 0.3861 0.3960 16566TIP3 OH2 4320 0.951 6.178 8.194 -0.2497 -0.4657 -0.4698 16566TIP3 H1 4321 0.894 6.117 8.240 -0.4714 -1.7386 -2.3674 16566TIP3 H2 4322 1.037 6.164 8.234 -0.8305 0.0800 1.0629 16567TIP3 OH2 4323 7.570 9.619 9.880 -0.6557 -0.1461 -0.0701 16567TIP3 H1 4324 7.483 9.633 9.843 -1.0410 -0.7760 0.5632 16567TIP3 H2 4325 7.604 9.707 9.896 -1.4019 0.1013 0.1759 16568TIP3 OH2 4326 8.951 5.319 15.418 -0.4993 -0.3542 -0.4377 16568TIP3 H1 4327 8.971 5.343 15.327 1.0307 0.3447 0.0414 16568TIP3 H2 4328 8.925 5.401 15.460 -1.6737 -0.7596 -0.3359 16569TIP3 OH2 4329 8.613 11.132 8.686 -0.0015 0.2445 -0.1599 16569TIP3 H1 4330 8.583 11.105 8.599 -0.7113 0.3350 0.0551 16569TIP3 H2 4331 8.575 11.068 8.746 -0.3740 0.7869 0.1886 16570TIP3 OH2 4332 7.898 3.444 10.550 -0.1449 0.2323 -0.0521 16570TIP3 H1 4333 7.901 3.383 10.624 -1.4364 -1.8692 -1.5939 16570TIP3 H2 4334 7.968 3.414 10.492 -2.7030 -2.0340 -2.2936 16571TIP3 OH2 4335 3.140 7.228 9.504 -0.1124 0.0654 -0.1436 16571TIP3 H1 4336 3.167 7.318 9.520 -2.3962 0.3828 2.6513 16571TIP3 H2 4337 3.060 7.236 9.451 -0.3375 -0.3147 0.1332 16572TIP3 OH2 4338 0.066 5.685 11.960 0.1240 0.0045 -0.1950 16572TIP3 H1 4339 0.100 5.764 12.001 -1.8494 0.6450 0.2986 16572TIP3 H2 4340 0.054 5.624 12.033 -1.7602 0.5427 -0.0186 16573TIP3 OH2 4341 9.223 2.678 9.172 -0.5880 -0.3702 0.0944 16573TIP3 H1 4342 9.168 2.651 9.245 -1.9231 1.5529 -0.1341 16573TIP3 H2 4343 9.180 2.641 9.095 -1.6015 1.0793 -0.0779 16574TIP3 OH2 4344 10.410 11.062 14.213 -0.1866 -0.2203 -0.0747 16574TIP3 H1 4345 10.364 11.014 14.282 0.7772 -1.0684 0.0097 16574TIP3 H2 4346 10.455 10.994 14.163 0.8856 0.5596 -0.2045 16575TIP3 OH2 4347 1.306 6.219 9.617 0.2680 0.6719 0.9985 16575TIP3 H1 4348 1.281 6.144 9.671 -2.2403 0.4506 -0.2782 16575TIP3 H2 4349 1.357 6.182 9.546 0.0880 0.3377 1.0416 16576TIP3 OH2 4350 9.081 3.489 12.480 -0.4838 -0.2478 0.1041 16576TIP3 H1 4351 9.142 3.472 12.408 -0.0702 0.2304 0.3337 16576TIP3 H2 4352 9.123 3.450 12.556 -0.0256 0.8617 0.4353 16577TIP3 OH2 4353 11.550 11.497 13.248 0.5237 0.7224 -0.1027 16577TIP3 H1 4354 11.627 11.442 13.263 -0.1013 -0.1019 0.1777 16577TIP3 H2 4355 11.528 11.533 13.334 0.8107 1.2525 -0.2494 16578TIP3 OH2 4356 3.542 5.256 12.957 0.7737 -0.7172 0.1031 16578TIP3 H1 4357 3.486 5.333 12.947 -1.5941 -2.4178 -0.6195 16578TIP3 H2 4358 3.631 5.290 12.956 -0.1973 2.0254 0.2183 16579TIP3 OH2 4359 7.184 2.864 11.356 -0.2166 0.0142 0.0605 16579TIP3 H1 4360 7.275 2.886 11.375 -0.1859 0.1411 -0.2398 16579TIP3 H2 4361 7.182 2.849 11.261 -0.9549 2.1194 -0.2954 16580TIP3 OH2 4362 4.412 1.738 9.491 -0.2802 -0.0539 -0.7130 16580TIP3 H1 4363 4.360 1.718 9.569 -0.1231 0.1730 -0.5459 16580TIP3 H2 4364 4.348 1.744 9.420 -0.5788 0.9537 -0.3776 16581TIP3 OH2 4365 3.265 7.776 14.817 0.7006 -0.0010 -0.3982 16581TIP3 H1 4366 3.264 7.835 14.743 0.7812 0.6121 0.0834 16581TIP3 H2 4367 3.216 7.699 14.788 -3.5656 2.1212 0.5020 16582TIP3 OH2 4368 5.988 0.888 10.399 0.2851 -0.1130 -0.2678 16582TIP3 H1 4369 5.948 0.975 10.389 -0.8190 -0.5557 0.1009 16582TIP3 H2 4370 6.058 0.900 10.463 -0.1916 0.4068 0.1596 16583TIP3 OH2 4371 3.677 10.755 11.117 -0.1185 0.4244 0.5464 16583TIP3 H1 4372 3.632 10.689 11.170 -0.9682 -0.6895 -1.4715 16583TIP3 H2 4373 3.768 10.726 11.114 0.3230 1.3527 2.5856 16584TIP3 OH2 4374 8.227 2.391 9.007 0.4815 -0.3557 -0.1085 16584TIP3 H1 4375 8.158 2.419 8.946 2.9154 0.8534 -2.5299 16584TIP3 H2 4376 8.181 2.373 9.089 -2.2972 4.5096 -0.1886 16585TIP3 OH2 4377 10.409 3.765 12.736 -0.8046 0.2469 0.5091 16585TIP3 H1 4378 10.400 3.824 12.811 2.2462 0.1300 1.1071 16585TIP3 H2 4379 10.488 3.794 12.692 -0.4812 -1.9674 -0.5125 16586TIP3 OH2 4380 9.780 3.665 11.920 -0.0259 -0.0339 -0.0059 16586TIP3 H1 4381 9.835 3.599 11.878 -1.0135 -0.0994 -1.2601 16586TIP3 H2 4382 9.692 3.628 11.916 -0.4949 1.0567 -0.0796 16587TIP3 OH2 4383 7.560 1.375 14.419 -0.7003 0.3600 -0.0519 16587TIP3 H1 4384 7.556 1.279 14.415 -0.7388 0.3443 0.3618 16587TIP3 H2 4385 7.528 1.403 14.333 -0.1013 -0.0121 -0.4071 16588TIP3 OH2 4386 9.189 10.108 13.872 -0.2307 0.2026 -0.6202 16588TIP3 H1 4387 9.114 10.060 13.838 1.3201 -0.8520 -2.7911 16588TIP3 H2 4388 9.165 10.200 13.864 -2.3908 -0.0639 1.5423 16589TIP3 OH2 4389 6.739 6.975 10.165 0.3036 0.4923 0.1039 16589TIP3 H1 4390 6.733 7.058 10.212 -1.4231 -0.6494 2.0503 16589TIP3 H2 4391 6.752 6.910 10.233 0.1607 -1.0190 -1.2541 16590TIP3 OH2 4392 7.628 3.299 9.284 -0.0222 -0.3014 0.6720 16590TIP3 H1 4393 7.654 3.284 9.193 1.8267 -2.1274 1.4240 16590TIP3 H2 4394 7.613 3.393 9.289 -1.1239 -0.2715 -1.7205 16591TIP3 OH2 4395 8.577 0.896 9.519 0.3946 -0.1534 -0.4038 16591TIP3 H1 4396 8.522 0.972 9.539 0.4899 -0.1802 -0.0354 16591TIP3 H2 4397 8.519 0.821 9.532 -0.7256 -0.0917 -3.8977 16592TIP3 OH2 4398 1.735 5.607 9.280 -0.1023 0.6661 -0.2591 16592TIP3 H1 4399 1.682 5.529 9.265 1.0641 -0.5306 1.3933 16592TIP3 H2 4400 1.817 5.573 9.315 0.2688 2.6605 0.9491 16593TIP3 OH2 4401 1.289 8.860 13.292 -0.2351 -0.5390 0.4933 16593TIP3 H1 4402 1.253 8.918 13.359 1.8638 -0.8722 1.9922 16593TIP3 H2 4403 1.298 8.916 13.214 0.3243 0.7736 1.4602 16594TIP3 OH2 4404 8.479 6.245 8.461 0.3418 0.3394 -0.0155 16594TIP3 H1 4405 8.502 6.240 8.368 0.7003 0.9182 0.0389 16594TIP3 H2 4406 8.502 6.159 8.496 1.5071 0.5610 -0.1818 16595TIP3 OH2 4407 2.508 2.761 15.179 0.0547 -0.2878 -0.2768 16595TIP3 H1 4408 2.602 2.741 15.183 0.1596 0.1429 -0.5619 16595TIP3 H2 4409 2.479 2.755 15.270 0.7867 1.6235 0.1250 16596TIP3 OH2 4410 6.518 10.569 10.417 -0.0629 -0.3506 0.0238 16596TIP3 H1 4411 6.464 10.586 10.340 0.1509 0.4808 0.0461 16596TIP3 H2 4412 6.594 10.522 10.384 -0.0137 -0.0715 -0.2643 16597TIP3 OH2 4413 0.936 3.099 8.925 -0.2476 0.0044 0.4965 16597TIP3 H1 4414 1.002 3.150 8.877 -0.2061 -1.0849 -0.6567 16597TIP3 H2 4415 0.853 3.128 8.888 -0.2689 -0.2397 0.3514 16598TIP3 OH2 4416 1.824 3.634 9.608 0.8281 0.3757 -0.4521 16598TIP3 H1 4417 1.881 3.710 9.592 0.8668 0.2585 -0.8669 16598TIP3 H2 4418 1.735 3.667 9.593 0.9836 -0.3985 -3.6812 16599TIP3 OH2 4419 10.944 1.574 15.211 0.0579 -0.5095 -0.4196 16599TIP3 H1 4420 10.960 1.547 15.301 1.3042 -0.2520 -0.5528 16599TIP3 H2 4421 10.926 1.668 15.216 2.6175 0.0609 -0.6588 16600TIP3 OH2 4422 9.861 1.466 14.576 0.0299 -0.0056 0.1172 16600TIP3 H1 4423 9.895 1.494 14.661 -0.5318 0.3140 0.2420 16600TIP3 H2 4424 9.774 1.507 14.571 0.0297 -0.0917 -0.5739 16601TIP3 OH2 4425 9.091 5.617 10.792 -0.5012 0.2977 -0.4908 16601TIP3 H1 4426 9.133 5.652 10.871 -0.2911 0.3056 -0.6064 16601TIP3 H2 4427 9.149 5.642 10.720 -1.0179 0.8424 -0.7257 16602TIP3 OH2 4428 11.146 4.504 11.737 0.1742 0.2765 0.7545 16602TIP3 H1 4429 11.169 4.579 11.791 0.8642 0.2503 0.4993 16602TIP3 H2 4430 11.228 4.456 11.725 0.0452 0.3076 -0.3455 16603TIP3 OH2 4431 2.639 10.847 12.429 0.9399 0.4019 -0.3068 16603TIP3 H1 4432 2.638 10.754 12.448 -1.0890 0.7200 1.4437 16603TIP3 H2 4433 2.556 10.863 12.382 0.5761 1.5230 0.6680 16604TIP3 OH2 4434 1.822 1.062 10.028 -0.3322 -0.1676 0.5968 16604TIP3 H1 4435 1.778 1.022 9.953 -0.2095 -1.2533 1.0872 16604TIP3 H2 4436 1.757 1.062 10.098 0.3088 -1.5409 1.2467 16605TIP3 OH2 4437 6.647 10.469 11.330 0.4143 0.1688 -0.2590 16605TIP3 H1 4438 6.590 10.395 11.349 -0.7756 1.4317 1.3210 16605TIP3 H2 4439 6.734 10.439 11.355 -0.2782 -0.1863 1.8769 16606TIP3 OH2 4440 3.776 1.952 13.232 0.2782 -0.3793 0.0602 16606TIP3 H1 4441 3.773 1.867 13.187 0.8527 -0.6746 0.5628 16606TIP3 H2 4442 3.801 1.930 13.322 -0.6943 0.2194 0.4909 16607TIP3 OH2 4443 8.742 6.428 13.537 -0.0642 0.5254 0.3015 16607TIP3 H1 4444 8.833 6.411 13.562 0.6217 2.3199 -0.7543 16607TIP3 H2 4445 8.718 6.507 13.586 -0.1051 1.6178 -1.3728 16608TIP3 OH2 4446 8.951 10.914 9.362 -0.0942 0.6455 0.3654 16608TIP3 H1 4447 8.886 10.911 9.291 0.0830 0.6878 0.2017 16608TIP3 H2 4448 8.993 10.828 9.360 -0.6068 0.3693 0.9092 16609TIP3 OH2 4449 7.481 8.992 13.603 -0.3737 -0.4151 -0.6138 16609TIP3 H1 4450 7.490 9.043 13.523 -1.2511 1.0562 0.1887 16609TIP3 H2 4451 7.500 8.902 13.576 0.0097 0.1385 -2.3183 16610TIP3 OH2 4452 8.694 11.009 13.817 -0.2054 0.7647 -0.4889 16610TIP3 H1 4453 8.718 11.003 13.909 0.2131 0.8744 -0.5874 16610TIP3 H2 4454 8.629 11.079 13.813 -1.0304 0.0372 -0.1253 16611TIP3 OH2 4455 10.603 6.376 14.503 0.0570 0.1141 0.3655 16611TIP3 H1 4456 10.667 6.431 14.458 1.7128 -1.4811 0.6635 16611TIP3 H2 4457 10.655 6.309 14.547 -1.5872 0.5426 3.2581 16612TIP3 OH2 4458 5.872 3.422 10.485 -0.1547 0.2960 0.2386 16612TIP3 H1 4459 5.817 3.412 10.407 0.9040 -1.6726 -0.3270 16612TIP3 H2 4460 5.809 3.434 10.556 -1.1782 1.2667 -0.7876 16613TIP3 OH2 4461 7.568 8.134 11.903 0.1935 -0.1271 0.4112 16613TIP3 H1 4462 7.559 8.053 11.852 0.5261 -0.0422 0.2193 16613TIP3 H2 4463 7.603 8.198 11.842 1.0585 -0.1557 0.8657 16614TIP3 OH2 4464 4.321 0.742 11.765 0.1694 -0.1254 -0.0689 16614TIP3 H1 4465 4.279 0.752 11.680 0.2853 0.4903 -0.0578 16614TIP3 H2 4466 4.265 0.680 11.812 0.3286 -0.7776 -0.7297 16615TIP3 OH2 4467 3.057 0.213 11.862 0.1668 -0.2215 0.6788 16615TIP3 H1 4468 2.970 0.187 11.830 0.3644 1.1153 -1.1415 16615TIP3 H2 4469 3.097 0.132 11.891 0.0491 -1.7393 -2.8685 16616TIP3 OH2 4470 8.880 0.652 9.815 0.3553 -0.4289 0.8053 16616TIP3 H1 4471 8.901 0.742 9.841 0.8429 0.0634 -1.1144 16616TIP3 H2 4472 8.786 0.644 9.829 0.3223 0.3408 1.0862 16617TIP3 OH2 4473 7.841 3.176 12.517 1.3258 -0.4421 0.3067 16617TIP3 H1 4474 7.893 3.255 12.532 -0.0331 0.7515 -0.9018 16617TIP3 H2 4475 7.903 3.114 12.478 2.4476 -0.0345 1.3787 16618TIP3 OH2 4476 4.714 1.417 10.159 -0.2136 0.1687 0.0265 16618TIP3 H1 4477 4.664 1.388 10.083 1.6830 -0.1104 -1.1914 16618TIP3 H2 4478 4.712 1.342 10.218 -1.9618 0.4968 0.4514 16619TIP3 OH2 4479 0.065 0.230 13.937 -0.7139 0.2099 0.0354 16619TIP3 H1 4480 -0.030 0.213 13.938 -0.8765 1.0098 -0.4451 16619TIP3 H2 4481 0.103 0.158 13.986 -1.6124 0.0745 0.5559 16620TIP3 OH2 4482 7.989 9.913 11.696 0.1122 0.4433 -0.1972 16620TIP3 H1 4483 7.920 9.852 11.721 -0.0196 0.5333 -0.3327 16620TIP3 H2 4484 8.064 9.858 11.674 0.2188 0.3644 0.3610 16621TIP3 OH2 4485 11.333 11.468 9.343 -0.0145 0.0620 -0.0179 16621TIP3 H1 4486 11.304 11.507 9.426 2.6176 -0.0980 1.0863 16621TIP3 H2 4487 11.400 11.528 9.310 0.1279 -0.7129 -1.2019 16622TIP3 OH2 4488 9.100 10.972 9.955 0.3927 -0.2836 -0.6198 16622TIP3 H1 4489 9.124 11.042 9.895 -0.3253 0.7544 0.2726 16622TIP3 H2 4490 9.096 11.014 10.041 1.1084 -1.6669 0.1356 16623TIP3 OH2 4491 5.404 7.213 11.947 0.1109 -0.0307 0.1489 16623TIP3 H1 4492 5.399 7.299 11.989 -2.2691 0.4134 -0.8615 16623TIP3 H2 4493 5.368 7.152 12.011 -1.6612 0.3418 -0.4436 16624TIP3 OH2 4494 4.717 0.207 14.856 0.2638 0.5048 -0.1530 16624TIP3 H1 4495 4.665 0.127 14.848 0.0097 0.5663 0.7529 16624TIP3 H2 4496 4.792 0.193 14.798 0.6308 -0.7349 0.5627 16625TIP3 OH2 4497 10.259 10.457 13.409 -0.4613 0.4700 0.3762 16625TIP3 H1 4498 10.282 10.367 13.387 2.6780 1.1720 0.3369 16625TIP3 H2 4499 10.309 10.476 13.489 -1.4394 2.0256 0.6626 16626TIP3 OH2 4500 7.773 3.843 12.238 -0.3715 0.4443 0.1275 16626TIP3 H1 4501 7.832 3.768 12.246 1.9040 2.1889 1.0547 16626TIP3 H2 4502 7.701 3.812 12.184 0.4277 -2.3960 0.5233 16627TIP3 OH2 4503 8.614 6.834 12.350 -0.4274 -0.7008 -0.4077 16627TIP3 H1 4504 8.702 6.799 12.362 -0.9002 -2.0063 -0.6636 16627TIP3 H2 4505 8.557 6.771 12.393 -1.1701 0.8069 0.9415 16628TIP3 OH2 4506 4.446 6.527 9.190 -0.0736 0.2361 1.1980 16628TIP3 H1 4507 4.527 6.547 9.237 -0.4984 -0.5547 2.3155 16628TIP3 H2 4508 4.424 6.438 9.217 -0.6853 0.0044 -0.0217 16629TIP3 OH2 4509 7.261 5.606 11.438 -0.0670 -0.0740 -0.2306 16629TIP3 H1 4510 7.298 5.650 11.514 0.7768 0.9198 -1.1750 16629TIP3 H2 4511 7.168 5.631 11.438 -0.2618 -0.7660 0.9206 16630TIP3 OH2 4512 0.057 10.357 13.629 -0.1858 0.4354 -0.1957 16630TIP3 H1 4513 0.112 10.432 13.650 4.2750 -2.1590 -1.2164 16630TIP3 H2 4514 0.021 10.376 13.543 -0.9594 2.2033 0.4754 16631TIP3 OH2 4515 0.744 8.602 12.364 -0.3783 0.0885 0.4026 16631TIP3 H1 4516 0.807 8.619 12.294 -0.1521 0.2918 0.6543 16631TIP3 H2 4517 0.798 8.578 12.439 -0.5128 1.4292 0.9695 16632TIP3 OH2 4518 3.122 9.752 12.885 0.0206 -0.1489 -0.6134 16632TIP3 H1 4519 3.027 9.738 12.883 -0.1131 0.6162 -0.1330 16632TIP3 H2 4520 3.159 9.667 12.907 -0.6395 -0.1709 0.4542 16633TIP3 OH2 4521 9.905 11.602 12.941 -0.0602 -0.1667 0.2900 16633TIP3 H1 4522 9.973 11.591 12.875 -0.0589 0.0909 0.2462 16633TIP3 H2 4523 9.855 11.521 12.939 -1.3597 0.6152 -1.4940 16634TIP3 OH2 4524 9.161 7.737 11.750 0.1256 -0.3446 0.6453 16634TIP3 H1 4525 9.133 7.715 11.661 -3.5208 0.0898 1.5420 16634TIP3 H2 4526 9.127 7.825 11.765 1.0278 -0.2525 2.3436 16635TIP3 OH2 4527 7.547 1.550 13.194 0.2916 -0.3195 0.2770 16635TIP3 H1 4528 7.557 1.602 13.115 -0.9083 -2.4917 -1.3912 16635TIP3 H2 4529 7.619 1.487 13.190 0.2032 -0.4676 0.9085 16636TIP3 OH2 4530 0.413 10.482 8.144 -0.0495 0.2259 -0.0799 16636TIP3 H1 4531 0.320 10.472 8.122 0.0373 0.5434 -0.6278 16636TIP3 H2 4532 0.414 10.538 8.221 -0.4110 -1.6290 1.3480 16637TIP3 OH2 4533 9.498 9.136 8.804 0.6252 0.0674 -0.1921 16637TIP3 H1 4534 9.465 9.046 8.801 -0.3520 0.4292 -1.6222 16637TIP3 H2 4535 9.465 9.170 8.887 -1.9067 0.0954 -1.1138 16638TIP3 OH2 4536 4.523 4.637 12.415 0.3641 -0.0253 -0.3172 16638TIP3 H1 4537 4.428 4.647 12.405 0.5056 -0.3710 -2.5324 16638TIP3 H2 4538 4.541 4.670 12.503 -1.7507 0.4137 0.0183 16639TIP3 OH2 4539 2.506 1.808 9.173 0.0219 0.5781 0.2331 16639TIP3 H1 4540 2.462 1.882 9.216 0.6009 0.9714 0.1439 16639TIP3 H2 4541 2.598 1.820 9.193 0.0109 -0.8105 1.2918 16640TIP3 OH2 4542 5.859 3.959 6.828 -0.0171 -0.4418 0.2602 16640TIP3 H1 4543 5.788 3.935 6.768 1.9242 0.8731 -2.8730 16640TIP3 H2 4544 5.830 4.040 6.869 -0.2825 0.2197 -1.1781 16641TIP3 OH2 4545 6.503 1.240 11.462 0.5642 0.3025 0.3191 16641TIP3 H1 4546 6.489 1.203 11.374 0.2616 0.4699 0.2969 16641TIP3 H2 4547 6.441 1.313 11.467 0.0448 -0.1830 0.9653 16642TIP3 OH2 4548 0.644 9.441 11.271 -0.0370 -0.4979 -0.1353 16642TIP3 H1 4549 0.626 9.349 11.253 0.6948 -0.6819 0.0319 16642TIP3 H2 4550 0.559 9.478 11.294 -0.8214 -0.5539 -2.6068 16643TIP3 OH2 4551 10.598 11.574 12.903 -0.6295 -0.0290 0.4558 16643TIP3 H1 4552 10.581 11.511 12.973 -0.4549 -0.2273 0.3210 16643TIP3 H2 4553 10.689 11.557 12.878 -1.2805 -1.3053 -1.1872 16644TIP3 OH2 4554 7.109 3.502 13.861 0.1652 -0.8203 -0.2006 16644TIP3 H1 4555 7.132 3.594 13.848 -0.9371 -0.6051 -0.8180 16644TIP3 H2 4556 7.158 3.475 13.938 -0.6688 0.7359 0.9233 16645TIP3 OH2 4557 6.717 3.749 9.927 0.2673 0.1365 -0.9260 16645TIP3 H1 4558 6.786 3.814 9.939 0.6094 -0.3452 -0.2580 16645TIP3 H2 4559 6.754 3.685 9.865 0.4291 -0.1358 -0.5472 16646TIP3 OH2 4560 1.553 0.727 11.649 -0.2396 0.1485 0.2471 16646TIP3 H1 4561 1.495 0.659 11.684 1.2172 -1.0342 0.4977 16646TIP3 H2 4562 1.504 0.808 11.659 -1.3708 -0.6467 1.5213 16647TIP3 OH2 4563 10.876 3.086 10.578 0.0827 -0.2402 -0.7600 16647TIP3 H1 4564 10.882 3.134 10.496 2.7594 -0.1390 -0.5768 16647TIP3 H2 4565 10.837 3.002 10.554 -0.8181 0.4444 -1.7968 16648TIP3 OH2 4566 4.000 7.798 13.625 0.0427 0.2476 0.0583 16648TIP3 H1 4567 3.967 7.741 13.555 -2.4647 1.9525 -0.2850 16648TIP3 H2 4568 3.922 7.831 13.668 1.4889 0.2618 2.9365 16649TIP3 OH2 4569 5.677 1.469 12.121 0.8652 0.5098 0.8095 16649TIP3 H1 4570 5.641 1.407 12.184 2.2196 0.6578 1.7826 16649TIP3 H2 4571 5.601 1.510 12.080 -0.1008 -2.1010 -0.2086 16650TIP3 OH2 4572 0.217 6.838 12.536 -0.3299 0.3986 -0.1846 16650TIP3 H1 4573 0.280 6.807 12.601 -0.4736 -0.9614 -0.6523 16650TIP3 H2 4574 0.152 6.887 12.586 -1.6615 -2.4500 1.0900 16651TIP3 OH2 4575 0.405 3.365 1.738 0.5719 -0.1880 0.5666 16651TIP3 H1 4576 0.487 3.378 1.689 0.5464 -1.9104 -0.0295 16651TIP3 H2 4577 0.353 3.443 1.719 0.4703 -0.8386 -2.4200 16652TIP3 OH2 4578 2.216 2.598 14.701 0.1869 -0.0704 0.2415 16652TIP3 H1 4579 2.125 2.630 14.699 0.1861 -0.0378 -2.0524 16652TIP3 H2 4580 2.208 2.504 14.681 0.6820 -0.0035 -0.2649 16653TIP3 OH2 4581 4.546 5.500 11.533 0.3544 0.0614 0.3348 16653TIP3 H1 4582 4.474 5.446 11.566 0.3568 1.1619 2.3001 16653TIP3 H2 4583 4.514 5.590 11.540 0.1912 0.4455 -3.2303 16654TIP3 OH2 4584 6.345 4.497 9.109 0.3815 -0.7651 -0.1564 16654TIP3 H1 4585 6.404 4.538 9.046 0.8356 -0.8152 0.2274 16654TIP3 H2 4586 6.263 4.484 9.061 -0.5387 2.5631 0.3049 16655TIP3 OH2 4587 2.614 2.744 12.195 -0.8547 -0.2352 -0.1469 16655TIP3 H1 4588 2.652 2.667 12.152 1.1250 0.5820 0.0080 16655TIP3 H2 4589 2.606 2.809 12.126 -0.9229 -0.0432 0.0401 16656TIP3 OH2 4590 3.778 1.450 19.373 0.2750 -0.1499 -0.1354 16656TIP3 H1 4591 3.766 1.473 19.281 -0.3650 1.0932 0.2391 16656TIP3 H2 4592 3.723 1.372 19.386 -2.4697 1.6675 -0.0220 16657TIP3 OH2 4593 7.253 6.526 15.286 -0.2754 -0.1936 -0.6424 16657TIP3 H1 4594 7.281 6.435 15.278 1.2459 0.3121 -1.5721 16657TIP3 H2 4595 7.190 6.526 15.358 0.0585 -1.8953 -0.3151 16658TIP3 OH2 4596 8.778 4.469 8.704 -0.2504 0.0103 -0.3552 16658TIP3 H1 4597 8.810 4.394 8.753 0.9199 0.0799 -0.9835 16658TIP3 H2 4598 8.691 4.442 8.673 -0.0897 -0.8452 -0.0731 16659TIP3 OH2 4599 8.341 2.965 10.774 -0.2154 0.1990 -0.0437 16659TIP3 H1 4600 8.407 2.994 10.837 -1.9352 0.1595 1.8764 16659TIP3 H2 4601 8.274 2.921 10.827 -1.4836 -0.3570 -1.9813 16660TIP3 OH2 4602 2.966 10.083 9.319 -0.4879 -0.0320 0.1858 16660TIP3 H1 4603 2.943 10.174 9.303 -1.0375 0.0725 1.4069 16660TIP3 H2 4604 2.885 10.044 9.354 0.2648 -0.4967 1.4760 16661TIP3 OH2 4605 0.256 1.399 12.832 -0.2310 -0.7335 -0.0465 16661TIP3 H1 4606 0.265 1.422 12.924 1.5338 1.1307 -0.5901 16661TIP3 H2 4607 0.229 1.480 12.789 -1.1314 -1.5885 -1.1882 16662TIP3 OH2 4608 3.898 8.141 10.159 0.5699 0.0476 0.6613 16662TIP3 H1 4609 3.904 8.235 10.179 -2.5273 0.7299 -0.9242 16662TIP3 H2 4610 3.895 8.138 10.063 4.5969 -2.1263 0.4039 16663TIP3 OH2 4611 0.858 7.407 11.173 0.0293 0.0249 -0.8982 16663TIP3 H1 4612 0.846 7.427 11.266 -0.5147 -0.7638 -0.7847 16663TIP3 H2 4613 0.769 7.393 11.141 0.3522 -2.7988 -0.8067 16664TIP3 OH2 4614 4.138 9.115 8.151 -0.2908 0.1470 0.0965 16664TIP3 H1 4615 4.180 9.112 8.237 -0.1348 1.0835 0.0659 16664TIP3 H2 4616 4.047 9.141 8.169 -0.2023 0.5541 -0.0330 16665TIP3 OH2 4617 7.361 4.968 9.816 -0.6975 0.1642 0.1452 16665TIP3 H1 4618 7.283 4.920 9.790 0.3598 -1.5773 -0.0327 16665TIP3 H2 4619 7.336 5.060 9.814 -1.5493 0.0535 -4.2465 16666TIP3 OH2 4620 8.527 10.944 14.444 0.0389 -0.0916 -0.4362 16666TIP3 H1 4621 8.583 10.873 14.476 -0.9529 -1.0634 -0.7952 16666TIP3 H2 4622 8.438 10.912 14.456 -0.4950 1.6351 0.6306 16667TIP3 OH2 4623 0.065 9.392 9.650 0.0003 -0.2807 0.1499 16667TIP3 H1 4624 0.041 9.454 9.581 0.8273 0.5497 0.5710 16667TIP3 H2 4625 0.072 9.308 9.606 0.8958 0.3026 -0.8606 16668TIP3 OH2 4626 6.469 0.418 9.782 -0.2743 -0.0373 -0.3820 16668TIP3 H1 4627 6.475 0.343 9.723 2.7702 -0.9664 0.9179 16668TIP3 H2 4628 6.525 0.484 9.741 0.4229 -0.0348 0.5694 16669TIP3 OH2 4629 8.440 10.382 9.500 0.3189 0.2835 0.1620 16669TIP3 H1 4630 8.480 10.467 9.484 2.4705 -0.6279 0.3046 16669TIP3 H2 4631 8.400 10.390 9.586 0.1719 1.2534 0.0144 16670TIP3 OH2 4632 6.343 1.571 8.660 -0.2563 0.0369 0.1648 16670TIP3 H1 4633 6.424 1.566 8.712 0.0985 -1.4027 -0.4847 16670TIP3 H2 4634 6.304 1.655 8.685 0.3015 -0.2465 2.1646 16671TIP3 OH2 4635 0.239 8.329 7.903 0.6365 -0.3563 0.0958 16671TIP3 H1 4636 0.233 8.360 7.813 1.4470 0.1746 0.2170 16671TIP3 H2 4637 0.331 8.339 7.926 0.2772 0.4247 1.3049 16672TIP3 OH2 4638 4.767 0.495 11.705 -0.0740 -0.2444 -0.3358 16672TIP3 H1 4639 4.750 0.577 11.659 0.6182 -0.3179 -0.7358 16672TIP3 H2 4640 4.802 0.522 11.790 -1.6860 -0.1022 0.3097 16673TIP3 OH2 4641 3.268 4.886 11.503 -0.5765 0.3999 0.4378 16673TIP3 H1 4642 3.187 4.836 11.509 -0.3112 -0.1791 -0.6724 16673TIP3 H2 4643 3.239 4.977 11.489 -1.0430 0.4726 1.7555 16674TIP3 OH2 4644 10.413 0.759 15.277 -0.4643 -0.2175 0.3303 16674TIP3 H1 4645 10.421 0.664 15.269 -3.1296 -0.4200 -0.6660 16674TIP3 H2 4646 10.415 0.792 15.187 -0.7931 0.5465 0.5933 16675TIP3 OH2 4647 4.922 8.449 8.376 0.0628 -0.7302 0.4395 16675TIP3 H1 4648 5.011 8.425 8.400 0.3540 -1.2304 -1.0437 16675TIP3 H2 4649 4.913 8.539 8.407 1.3774 -0.3865 -0.1058 16676TIP3 OH2 4650 10.762 9.678 8.613 -0.2942 -0.7187 0.2673 16676TIP3 H1 4651 10.805 9.755 8.574 0.0225 -0.7732 0.4996 16676TIP3 H2 4652 10.790 9.679 8.705 0.9870 -1.9760 -0.0746 16677TIP3 OH2 4653 11.495 6.872 12.365 0.1643 0.2000 -0.7871 16677TIP3 H1 4654 11.571 6.873 12.306 0.7671 0.5262 -0.0283 16677TIP3 H2 4655 11.430 6.927 12.321 -0.0566 -0.9329 -1.9618 16678TIP3 OH2 4656 5.449 10.245 14.245 0.0917 -0.1538 -0.1085 16678TIP3 H1 4657 5.500 10.273 14.169 -1.4257 -1.0034 -1.4954 16678TIP3 H2 4658 5.509 10.254 14.319 1.6428 0.6098 -1.4062 16679TIP3 OH2 4659 9.817 0.747 9.359 -0.0151 -0.0763 -0.0675 16679TIP3 H1 4660 9.752 0.810 9.390 1.1091 0.2400 1.8427 16679TIP3 H2 4661 9.900 0.780 9.393 1.1221 -0.6939 -2.0743 16680TIP3 OH2 4662 3.677 11.129 13.575 0.0718 0.1727 0.5852 16680TIP3 H1 4663 3.725 11.083 13.506 -0.8003 0.7984 -0.4583 16680TIP3 H2 4664 3.719 11.215 13.581 0.1038 0.1436 0.7968 16681TIP3 OH2 4665 5.182 2.714 15.378 0.2753 -0.2842 -0.0772 16681TIP3 H1 4666 5.231 2.711 15.460 1.4493 0.9730 -0.6821 16681TIP3 H2 4667 5.240 2.672 15.315 0.0130 0.0321 -0.5368 16682TIP3 OH2 4668 11.445 4.218 9.806 -0.2925 -0.7628 -0.0706 16682TIP3 H1 4669 11.379 4.270 9.759 -0.3030 -1.0875 -0.4164 16682TIP3 H2 4670 11.469 4.273 9.881 -1.2255 -0.7910 0.2693 16683TIP3 OH2 4671 7.627 8.191 8.806 0.1176 0.1408 -0.1612 16683TIP3 H1 4672 7.668 8.275 8.823 0.7215 -0.5286 2.1622 16683TIP3 H2 4673 7.694 8.140 8.760 0.9367 -0.0363 1.1633 16684TIP3 OH2 4674 10.973 2.053 8.465 0.2859 -0.3563 0.3852 16684TIP3 H1 4675 11.038 2.015 8.525 1.8004 3.0063 1.1611 16684TIP3 H2 4676 10.889 2.039 8.509 1.0872 -0.2330 2.0473 16685TIP3 OH2 4677 11.360 7.372 14.572 -0.6950 -0.6239 -0.1858 16685TIP3 H1 4678 11.356 7.286 14.614 0.0303 -0.3951 0.3636 16685TIP3 H2 4679 11.445 7.373 14.527 -0.8541 -0.3295 -0.4830 16686TIP3 OH2 4680 6.718 7.489 7.568 0.4566 -0.1908 -0.0490 16686TIP3 H1 4681 6.765 7.572 7.554 1.4397 -0.7709 -0.2695 16686TIP3 H2 4682 6.661 7.482 7.491 -1.5265 1.4892 1.1682 16687TIP3 OH2 4683 4.886 5.632 11.059 -0.8348 1.2072 0.0163 16687TIP3 H1 4684 4.888 5.658 11.151 -1.3149 -1.3927 0.8370 16687TIP3 H2 4685 4.978 5.619 11.036 -0.8136 -1.1938 1.1564 16688TIP3 OH2 4686 7.736 8.425 8.844 0.3198 0.1548 1.1251 16688TIP3 H1 4687 7.780 8.385 8.919 -1.2865 -0.6954 1.6592 16688TIP3 H2 4688 7.706 8.510 8.877 0.0343 -0.0164 1.3179 16689TIP3 OH2 4689 7.904 3.412 9.947 -0.2860 -0.1560 -0.9225 16689TIP3 H1 4690 7.955 3.331 9.950 1.2570 0.8137 0.4712 16689TIP3 H2 4691 7.936 3.456 9.868 0.0544 -0.1785 -0.8011 16690TIP3 OH2 4692 2.866 9.167 8.867 0.6226 -0.3495 -0.2403 16690TIP3 H1 4693 2.851 9.253 8.829 0.1160 -1.2724 -2.2493 16690TIP3 H2 4694 2.917 9.184 8.947 1.9909 1.6668 -1.4645 16691TIP3 OH2 4695 2.641 4.108 9.365 -0.2018 -0.3300 -0.1980 16691TIP3 H1 4696 2.659 4.202 9.373 0.9939 -0.7096 2.6988 16691TIP3 H2 4697 2.711 4.076 9.308 1.6137 0.0442 1.7054 16692TIP3 OH2 4698 8.257 8.878 9.155 -0.3081 0.3965 0.6564 16692TIP3 H1 4699 8.311 8.930 9.215 0.5472 1.0803 -0.6562 16692TIP3 H2 4700 8.242 8.795 9.201 1.9010 0.1758 1.0522 16693TIP3 OH2 4701 11.111 0.273 9.600 0.1809 -0.0768 -0.0459 16693TIP3 H1 4702 11.172 0.346 9.591 -0.8221 0.8656 0.5403 16693TIP3 H2 4703 11.077 0.281 9.690 -2.5027 0.8520 -1.0388 16694TIP3 OH2 4704 4.798 7.281 9.733 0.0157 0.7725 -0.0501 16694TIP3 H1 4705 4.729 7.309 9.673 0.3043 0.3528 -0.5919 16694TIP3 H2 4706 4.756 7.217 9.790 0.2327 -0.4468 -1.1924 16695TIP3 OH2 4707 9.405 9.917 11.325 -0.1902 -0.2450 -0.0080 16695TIP3 H1 4708 9.423 9.911 11.231 1.0298 1.6765 0.0460 16695TIP3 H2 4709 9.311 9.931 11.331 -0.1082 0.9017 -1.0527 16696TIP3 OH2 4710 7.862 10.670 8.539 0.3881 -0.3659 0.3689 16696TIP3 H1 4711 7.879 10.735 8.607 -1.6822 0.0856 0.5150 16696TIP3 H2 4712 7.767 10.661 8.537 0.5686 -3.1660 0.1208 16697TIP3 OH2 4713 2.147 2.449 12.936 0.1080 -0.0546 -0.9979 16697TIP3 H1 4714 2.068 2.502 12.928 -0.2234 -0.3773 -0.0694 16697TIP3 H2 4715 2.194 2.463 12.854 0.0152 1.6394 -0.8058 16698TIP3 OH2 4716 5.149 7.736 10.695 0.4979 -0.1533 -0.5436 16698TIP3 H1 4717 5.159 7.829 10.676 0.9518 0.1213 0.9538 16698TIP3 H2 4718 5.225 7.695 10.654 0.9154 0.2796 -0.1990 16699TIP3 OH2 4719 8.257 9.696 12.363 0.1036 -0.4041 0.5888 16699TIP3 H1 4720 8.259 9.601 12.350 1.1072 -0.4811 1.2251 16699TIP3 H2 4721 8.346 9.719 12.388 0.3995 0.9966 -1.4459 16700TIP3 OH2 4722 3.202 6.324 13.305 -0.0249 0.6280 0.3150 16700TIP3 H1 4723 3.261 6.261 13.346 1.1700 1.1018 -0.5995 16700TIP3 H2 4724 3.248 6.408 13.313 -0.2753 0.9126 -0.9383 16701TIP3 OH2 4725 10.479 11.044 9.775 0.8009 0.1885 -0.3634 16701TIP3 H1 4726 10.517 11.033 9.861 0.1108 -0.5711 -0.1417 16701TIP3 H2 4727 10.415 11.115 9.785 -0.0398 -0.6118 0.0170 16702TIP3 OH2 4728 1.163 8.355 9.952 0.1282 -0.4360 -0.1252 16702TIP3 H1 4729 1.243 8.406 9.940 0.6450 -1.0515 0.5645 16702TIP3 H2 4730 1.141 8.368 10.044 -1.0354 0.3671 -0.4900 16703TIP3 OH2 4731 5.846 8.006 12.052 0.7406 -0.0431 0.2105 16703TIP3 H1 4732 5.939 8.021 12.072 1.5571 -1.0369 -2.3522 16703TIP3 H2 4733 5.799 8.062 12.113 3.0086 0.3849 1.7137 16704TIP3 OH2 4734 5.719 5.833 11.186 0.0385 0.0147 -0.3132 16704TIP3 H1 4735 5.685 5.747 11.210 -1.3888 0.6984 0.2357 16704TIP3 H2 4736 5.657 5.895 11.224 1.5970 1.3355 0.1846 16705TIP3 OH2 4737 5.997 4.305 10.838 0.2813 0.5811 -0.4217 16705TIP3 H1 4738 5.988 4.362 10.762 1.2373 1.2817 -0.0416 16705TIP3 H2 4739 6.070 4.344 10.887 1.0710 -1.0593 -0.2330 16706TIP3 OH2 4740 6.204 0.581 8.465 -0.3986 0.5365 0.0328 16706TIP3 H1 4741 6.274 0.647 8.458 -0.0770 0.2613 0.5928 16706TIP3 H2 4742 6.162 0.582 8.379 2.0008 -1.2042 -1.2765 16707TIP3 OH2 4743 6.675 1.461 7.419 -0.0540 0.6479 -0.2262 16707TIP3 H1 4744 6.636 1.382 7.458 -0.3392 1.5737 1.4440 16707TIP3 H2 4745 6.766 1.437 7.402 -0.5392 -0.5543 -1.2937 16708TIP3 OH2 4746 2.313 5.748 10.472 -0.2776 -0.0453 -1.0071 16708TIP3 H1 4747 2.324 5.834 10.513 0.5306 0.5698 -2.4337 16708TIP3 H2 4748 2.233 5.757 10.420 0.2538 0.1364 -1.8108 16709TIP3 OH2 4749 3.803 8.489 10.545 0.4339 0.3529 0.2721 16709TIP3 H1 4750 3.871 8.428 10.518 -1.8323 -2.8107 1.1838 16709TIP3 H2 4751 3.828 8.514 10.634 0.0920 -1.4210 0.9071 16710TIP3 OH2 4752 2.113 3.139 9.678 0.1149 -0.0107 -0.1508 16710TIP3 H1 4753 2.028 3.155 9.718 0.5225 0.6651 0.4717 16710TIP3 H2 4754 2.148 3.063 9.726 0.6326 0.8385 0.8760 16711TIP3 OH2 4755 11.134 7.703 13.939 -0.0368 -0.0465 -0.3106 16711TIP3 H1 4756 11.083 7.740 13.867 -2.4648 -2.3665 0.0301 16711TIP3 H2 4757 11.186 7.634 13.898 0.6512 0.4118 -0.2178 16712TIP3 OH2 4758 5.745 3.062 14.886 -0.1245 0.2210 0.0251 16712TIP3 H1 4759 5.743 3.007 14.965 0.9263 -0.1217 -0.1713 16712TIP3 H2 4760 5.808 3.018 14.828 -0.5613 0.7012 -0.8356 16713TIP3 OH2 4761 11.506 7.615 13.705 0.2051 0.3909 0.1667 16713TIP3 H1 4762 11.557 7.552 13.755 -1.3526 -2.1493 -1.2348 16713TIP3 H2 4763 11.418 7.577 13.702 -0.8414 2.6860 -0.7366 16714TIP3 OH2 4764 1.501 7.085 11.854 -0.2572 0.3227 0.0025 16714TIP3 H1 4765 1.591 7.054 11.863 0.0930 0.7899 -1.4651 16714TIP3 H2 4766 1.489 7.148 11.925 0.8860 0.9074 -0.2984 16715TIP3 OH2 4767 9.116 10.864 9.070 -0.5460 -0.3987 -0.1886 16715TIP3 H1 4768 9.108 10.857 8.975 -1.4849 0.5248 -0.2078 16715TIP3 H2 4769 9.142 10.955 9.084 1.6011 -1.0471 0.3729 16716TIP3 OH2 4770 3.459 3.672 9.066 0.0185 0.0167 0.0470 16716TIP3 H1 4771 3.474 3.760 9.100 1.9134 -0.5017 0.7332 16716TIP3 H2 4772 3.542 3.627 9.081 0.0625 -1.0688 -2.8904 16717TIP3 OH2 4773 0.137 8.827 14.588 -0.1902 0.2567 0.8715 16717TIP3 H1 4774 0.113 8.879 14.664 2.8641 1.3921 1.2223 16717TIP3 H2 4775 0.209 8.876 14.547 -0.1910 -1.4749 -1.4176 16718TIP3 OH2 4776 6.697 7.354 10.658 -0.5574 -0.4093 -0.4035 16718TIP3 H1 4777 6.731 7.265 10.658 -1.2351 -0.6730 -0.3133 16718TIP3 H2 4778 6.645 7.361 10.738 -1.2229 -0.2188 -0.8403 16719TIP3 OH2 4779 8.055 6.678 8.894 0.3702 0.4672 -0.1613 16719TIP3 H1 4780 8.022 6.683 8.804 -0.1153 0.8471 0.0334 16719TIP3 H2 4781 8.081 6.587 8.905 -0.1106 0.2865 -0.4980 16720TIP3 OH2 4782 4.294 0.250 9.770 -0.2447 -0.4222 -0.3328 16720TIP3 H1 4783 4.299 0.341 9.740 -1.5332 0.2441 1.3557 16720TIP3 H2 4784 4.345 0.248 9.851 0.4500 -1.4235 -0.7673 16721TIP3 OH2 4785 0.709 8.351 7.864 0.0047 -0.1029 -0.4477 16721TIP3 H1 4786 0.667 8.361 7.779 0.8255 -0.7075 -0.9438 16721TIP3 H2 4787 0.776 8.420 7.865 -0.8914 0.7946 0.2975 16722TIP3 OH2 4788 1.454 6.215 8.527 0.6801 -0.4518 -0.2327 16722TIP3 H1 4789 1.548 6.229 8.521 0.6680 -0.1367 0.1972 16722TIP3 H2 4790 1.416 6.302 8.512 0.5680 -0.0712 1.8827 16723TIP3 OH2 4791 6.524 2.199 11.800 0.1231 -0.1994 -0.7392 16723TIP3 H1 4792 6.459 2.199 11.731 0.6808 -0.2136 -1.2725 16723TIP3 H2 4793 6.477 2.167 11.877 -0.4449 -0.3966 -1.1599 16724TIP3 OH2 4794 0.310 4.636 14.835 0.5631 0.3184 0.2165 16724TIP3 H1 4795 0.217 4.639 14.813 0.8234 -0.0563 -1.0148 16724TIP3 H2 4796 0.317 4.686 14.917 -0.3954 2.2937 -0.8233 16725TIP3 OH2 4797 11.428 9.514 14.165 0.1783 0.0224 0.6756 16725TIP3 H1 4798 11.476 9.562 14.233 1.2278 0.1661 -0.1457 16725TIP3 H2 4799 11.480 9.435 14.151 0.1921 0.1800 -0.2262 16726TIP3 OH2 4800 5.946 10.804 7.892 0.1760 -0.4917 0.3609 16726TIP3 H1 4801 6.016 10.863 7.918 0.6641 -0.4805 -0.9269 16726TIP3 H2 4802 5.866 10.845 7.926 0.3857 1.4262 -1.3054 16727TIP3 OH2 4803 9.193 3.352 10.186 0.0988 -0.5788 -0.3132 16727TIP3 H1 4804 9.267 3.378 10.130 0.9086 -1.2676 0.4149 16727TIP3 H2 4805 9.166 3.267 10.152 -0.1379 -0.4875 -0.3548 16728TIP3 OH2 4806 1.973 0.466 13.826 0.5482 0.3896 -0.2918 16728TIP3 H1 4807 2.024 0.438 13.902 -0.2673 1.3912 0.6602 16728TIP3 H2 4808 1.905 0.399 13.817 1.3024 -0.3105 -0.8234 16729TIP3 OH2 4809 2.833 1.529 10.352 0.0744 -0.0525 -0.4016 16729TIP3 H1 4810 2.816 1.519 10.258 0.3791 -0.5647 -0.4043 16729TIP3 H2 4811 2.842 1.440 10.384 -1.6517 0.0433 0.4355 16730TIP3 OH2 4812 0.332 0.870 10.124 0.1711 -0.4819 0.8473 16730TIP3 H1 4813 0.405 0.867 10.062 -0.4991 -0.6810 0.0471 16730TIP3 H2 4814 0.300 0.960 10.119 -0.5729 -0.7744 0.0635 16731TIP3 OH2 4815 3.770 9.788 9.801 -0.0196 0.5080 -0.1929 16731TIP3 H1 4816 3.683 9.770 9.835 0.2743 1.5054 1.1955 16731TIP3 H2 4817 3.757 9.803 9.708 -1.0455 -1.1312 -0.3437 16732TIP3 OH2 4818 5.215 1.309 11.186 -0.3061 -0.7769 -0.2457 16732TIP3 H1 4819 5.258 1.393 11.167 1.8680 -1.4428 1.3303 16732TIP3 H2 4820 5.168 1.288 11.106 0.7881 0.9619 -1.4281 16733TIP3 OH2 4821 6.432 7.035 9.936 0.5029 -1.0508 0.0489 16733TIP3 H1 4822 6.504 7.097 9.947 0.1663 -0.8519 1.3092 16733TIP3 H2 4823 6.473 6.956 9.902 0.8541 0.0035 -2.1829 16734TIP3 OH2 4824 1.331 10.921 11.901 -0.4538 0.8866 0.1845 16734TIP3 H1 4825 1.399 10.884 11.957 -2.1232 -1.4582 0.8139 16734TIP3 H2 4826 1.308 11.005 11.942 1.4978 1.3935 0.3347 16735TIP3 OH2 4827 8.581 7.543 7.434 -0.0580 -0.1397 -0.0729 16735TIP3 H1 4828 8.675 7.537 7.417 0.1189 -0.3893 0.9721 16735TIP3 H2 4829 8.543 7.560 7.347 0.9738 0.3558 -0.4525 16736TIP3 OH2 4830 5.596 1.468 9.728 0.0446 0.0699 -0.8151 16736TIP3 H1 4831 5.609 1.476 9.634 0.4186 0.0239 -0.7663 16736TIP3 H2 4832 5.512 1.511 9.744 -0.2150 -0.2832 -1.2279 16737TIP3 OH2 4833 2.359 9.566 9.666 -0.1058 0.2337 0.2122 16737TIP3 H1 4834 2.449 9.566 9.698 0.2819 -0.7971 -0.7912 16737TIP3 H2 4835 2.345 9.477 9.634 -1.4196 0.4338 0.1642 16738TIP3 OH2 4836 7.422 9.512 20.081 0.2818 0.6339 -0.6041 16738TIP3 H1 4837 7.381 9.513 20.167 0.6041 -1.3716 -0.3915 16738TIP3 H2 4838 7.516 9.513 20.099 0.3484 0.9395 -0.9589 16739TIP3 OH2 4839 7.806 9.174 14.241 0.1536 -0.1653 0.4111 16739TIP3 H1 4840 7.879 9.226 14.274 0.5284 -0.0644 -0.5350 16739TIP3 H2 4841 7.835 9.083 14.251 -0.5965 -0.2487 2.2818 16740TIP3 OH2 4842 7.817 0.111 10.820 0.3489 0.2035 -0.0436 16740TIP3 H1 4843 7.889 0.167 10.850 2.0234 -1.7175 -0.1855 16740TIP3 H2 4844 7.748 0.171 10.795 0.6457 2.1022 3.1153 16741TIP3 OH2 4845 0.480 0.787 10.708 0.1591 0.0977 -0.3434 16741TIP3 H1 4846 0.515 0.869 10.743 1.0856 0.0087 -1.0388 16741TIP3 H2 4847 0.554 0.728 10.708 -0.6557 -0.9902 0.8146 16742TIP3 OH2 4848 8.098 1.856 10.490 0.0166 0.9156 -0.1664 16742TIP3 H1 4849 8.134 1.831 10.575 -2.0852 1.7531 1.0647 16742TIP3 H2 4850 8.024 1.797 10.476 0.4898 0.6141 -1.5753 16743TIP3 OH2 4851 4.547 0.115 2.793 0.1617 0.0334 -0.3286 16743TIP3 H1 4852 4.521 0.183 2.855 -0.4037 -1.8931 1.6750 16743TIP3 H2 4853 4.467 0.095 2.744 -0.1382 -0.4161 0.3348 16744TIP3 OH2 4854 1.215 9.544 8.482 -0.2287 0.0521 0.0959 16744TIP3 H1 4855 1.296 9.575 8.440 -0.3611 -0.5684 -0.6512 16744TIP3 H2 4856 1.145 9.578 8.428 -0.3515 -2.6802 -1.6651 16745TIP3 OH2 4857 5.596 8.415 7.543 -0.3508 0.0632 0.1254 16745TIP3 H1 4858 5.660 8.480 7.570 0.3471 -0.2323 -0.7846 16745TIP3 H2 4859 5.514 8.444 7.584 0.0081 1.3407 -0.0215 16746TIP3 OH2 4860 6.810 6.284 13.693 -0.9256 -0.3471 -0.9692 16746TIP3 H1 4861 6.807 6.379 13.699 2.8304 -0.0903 -0.6934 16746TIP3 H2 4862 6.719 6.257 13.679 -2.2548 3.1581 0.0302 16747TIP3 OH2 4863 4.204 2.553 15.451 -0.3661 0.0034 -0.5885 16747TIP3 H1 4864 4.294 2.556 15.418 0.0359 1.2694 0.5253 16747TIP3 H2 4865 4.160 2.626 15.408 -0.9989 -0.8853 -1.4692 16748TIP3 OH2 4866 6.458 7.519 11.110 -0.1402 -0.6263 0.7626 16748TIP3 H1 4867 6.396 7.589 11.088 0.1252 -0.6789 -0.1811 16748TIP3 H2 4868 6.422 7.480 11.190 0.1123 1.0813 1.7832 16749TIP3 OH2 4869 5.019 3.629 10.832 -0.7406 -0.0030 -0.4223 16749TIP3 H1 4870 5.104 3.632 10.787 -0.8445 -0.0144 -0.6238 16749TIP3 H2 4871 4.963 3.579 10.772 0.2866 -4.1178 1.6784 16750TIP3 OH2 4872 1.541 11.083 7.941 0.2701 0.2970 -0.5179 16750TIP3 H1 4873 1.467 11.127 7.899 1.2498 0.1121 -2.5591 16750TIP3 H2 4874 1.501 11.026 8.007 -1.1456 2.9024 1.0753 16751TIP3 OH2 4875 1.373 3.374 12.993 -0.1877 -0.1935 0.6577 16751TIP3 H1 4876 1.296 3.390 13.048 -0.1884 2.2430 0.0443 16751TIP3 H2 4877 1.447 3.391 13.051 -0.1069 -1.1670 0.8576 16752TIP3 OH2 4878 8.587 6.015 9.177 0.8312 0.1299 -0.1900 16752TIP3 H1 4879 8.512 6.069 9.202 1.2042 0.8217 -0.5422 16752TIP3 H2 4880 8.586 5.942 9.239 0.8437 1.0068 0.8686 16753TIP3 OH2 4881 7.869 2.137 9.907 0.3922 0.1151 0.0422 16753TIP3 H1 4882 7.807 2.178 9.968 2.2501 0.8028 1.5574 16753TIP3 H2 4883 7.897 2.057 9.952 2.2403 0.9358 0.4601 16754TIP3 OH2 4884 3.477 5.410 14.666 0.5730 -0.0119 0.2630 16754TIP3 H1 4885 3.567 5.402 14.697 -0.0731 1.1613 2.6341 16754TIP3 H2 4886 3.459 5.504 14.666 -0.4680 -0.1756 -0.8295 16755TIP3 OH2 4887 7.697 1.167 9.818 0.3285 -0.8421 0.2780 16755TIP3 H1 4888 7.675 1.098 9.880 1.1258 -1.5447 -0.1886 16755TIP3 H2 4889 7.640 1.151 9.742 0.8230 -1.2726 -0.0101 16756TIP3 OH2 4890 9.464 2.773 8.552 0.1419 0.5645 -0.7116 16756TIP3 H1 4891 9.389 2.830 8.566 -0.5290 -0.2045 -1.0894 16756TIP3 H2 4892 9.539 2.824 8.582 -0.4878 1.4754 -0.6549 16757TIP3 OH2 4893 2.578 4.774 10.973 -0.3523 -0.4744 -0.0176 16757TIP3 H1 4894 2.495 4.751 10.932 0.2545 -0.3763 -1.3735 16757TIP3 H2 4895 2.632 4.808 10.901 0.9725 -0.8541 0.7475 16758TIP3 OH2 4896 0.965 3.367 6.881 0.3969 -0.1705 -0.1230 16758TIP3 H1 4897 1.021 3.293 6.859 -1.9435 -2.1602 0.2815 16758TIP3 H2 4898 1.005 3.405 6.959 0.2989 -2.6120 1.2093 16759TIP3 OH2 4899 9.865 9.044 12.865 -0.5721 0.4067 0.2429 16759TIP3 H1 4900 9.831 9.037 12.955 3.3071 0.2977 1.8791 16759TIP3 H2 4901 9.921 9.122 12.867 3.3260 -2.1293 -0.6048 16760TIP3 OH2 4902 1.727 0.634 13.843 -0.3734 0.7522 -0.0579 16760TIP3 H1 4903 1.815 0.628 13.881 0.0229 -0.0682 -1.0401 16760TIP3 H2 4904 1.714 0.549 13.801 -1.4782 1.0143 -0.2582 16761TIP3 OH2 4905 5.803 6.127 12.585 -0.1880 -0.2237 0.5774 16761TIP3 H1 4906 5.818 6.194 12.652 -0.9400 0.3623 0.1796 16761TIP3 H2 4907 5.773 6.176 12.509 2.5934 -0.6138 -0.9156 16762TIP3 OH2 4908 10.399 9.141 11.826 0.2600 0.6269 -0.2798 16762TIP3 H1 4909 10.362 9.184 11.903 1.2133 0.8731 0.0535 16762TIP3 H2 4910 10.489 9.119 11.852 0.1335 -0.6076 -0.8176 16763TIP3 OH2 4911 1.449 10.605 9.711 -0.5880 0.2720 0.4373 16763TIP3 H1 4912 1.539 10.621 9.683 0.0922 -1.8150 1.2129 16763TIP3 H2 4913 1.446 10.636 9.802 0.4643 -2.7306 1.6282 16764TIP3 OH2 4914 6.600 7.087 8.834 -0.1489 -0.2185 -0.3302 16764TIP3 H1 4915 6.536 7.017 8.819 -2.5023 0.7501 3.6371 16764TIP3 H2 4916 6.549 7.168 8.828 1.2507 0.7848 0.6459 16765TIP3 OH2 4917 1.757 5.869 8.201 0.0866 0.1297 -0.4057 16765TIP3 H1 4918 1.729 5.792 8.151 0.4126 0.1808 -0.6694 16765TIP3 H2 4919 1.826 5.836 8.259 0.6468 0.3326 -0.9385 16766TIP3 OH2 4920 8.002 5.300 11.771 -0.1910 -0.1994 -0.2226 16766TIP3 H1 4921 7.971 5.238 11.705 0.5367 -0.1395 -0.6370 16766TIP3 H2 4922 7.923 5.340 11.806 -0.5620 2.0901 -3.2749 16767TIP3 OH2 4923 11.067 11.479 9.680 -0.0573 0.4227 -0.5310 16767TIP3 H1 4924 11.030 11.411 9.624 0.2969 0.4523 -0.8011 16767TIP3 H2 4925 11.142 11.513 9.631 -0.2448 1.0237 -0.4012 16768TIP3 OH2 4926 0.768 8.039 9.783 0.2371 0.1129 -0.1250 16768TIP3 H1 4927 0.747 8.132 9.798 0.0731 0.5407 -2.5775 16768TIP3 H2 4928 0.787 8.005 9.870 -0.7174 2.1934 0.9898 16769TIP3 OH2 4929 1.494 9.168 13.818 -0.5582 -0.2436 -0.5204 16769TIP3 H1 4930 1.484 9.133 13.729 -0.3741 2.1630 -1.5663 16769TIP3 H2 4931 1.577 9.216 13.815 -0.7038 0.1167 0.8769 16770TIP3 OH2 4932 9.736 9.324 11.919 -0.2533 -0.1503 0.2453 16770TIP3 H1 4933 9.655 9.296 11.875 -0.5429 0.2656 0.5085 16770TIP3 H2 4934 9.801 9.259 11.892 -0.5646 -0.2307 -0.3370 16771TIP3 OH2 4935 4.662 2.340 11.409 -0.3428 0.3782 0.3781 16771TIP3 H1 4936 4.754 2.366 11.412 0.1467 -1.2868 2.0991 16771TIP3 H2 4937 4.645 2.324 11.316 1.0501 0.8706 0.0053 16772TIP3 OH2 4938 8.297 1.878 8.083 0.6261 -0.6672 0.3079 16772TIP3 H1 4939 8.377 1.836 8.050 -0.2274 -1.2393 -1.1209 16772TIP3 H2 4940 8.229 1.851 8.022 -0.5322 0.4095 1.0798 16773TIP3 OH2 4941 10.314 9.356 14.303 -0.0258 0.2312 -0.1001 16773TIP3 H1 4942 10.396 9.402 14.281 1.1350 -1.4733 0.4996 16773TIP3 H2 4943 10.342 9.269 14.332 -2.0340 -0.2301 0.6029 16774TIP3 OH2 4944 3.860 6.647 11.835 -0.2032 -0.0072 -0.3529 16774TIP3 H1 4945 3.773 6.658 11.875 -0.1327 -0.5968 -0.0248 16774TIP3 H2 4946 3.888 6.560 11.864 0.6045 0.2813 -0.2523 16775TIP3 OH2 4947 0.161 0.625 13.405 -0.6888 -0.2536 0.0147 16775TIP3 H1 4948 0.082 0.647 13.356 0.4371 0.9262 -1.3813 16775TIP3 H2 4949 0.181 0.535 13.378 0.4310 0.6636 -2.6064 16776TIP3 OH2 4950 6.614 8.982 10.760 -0.2047 -0.3229 -0.3799 16776TIP3 H1 4951 6.644 8.967 10.670 -2.2042 -0.4943 -1.0699 16776TIP3 H2 4952 6.573 8.899 10.785 1.9638 -0.9365 1.4394 16777TIP3 OH2 4953 5.214 11.386 7.253 0.0613 0.4473 -1.0601 16777TIP3 H1 4954 5.234 11.293 7.262 -1.2695 0.2356 0.1095 16777TIP3 H2 4955 5.119 11.389 7.238 -0.3375 1.6590 1.1742 16778TIP3 OH2 4956 0.180 8.890 9.527 0.2703 -0.6183 0.3585 16778TIP3 H1 4957 0.086 8.873 9.527 0.2318 -0.4343 0.8839 16778TIP3 H2 4958 0.216 8.831 9.461 -0.0497 -1.6372 1.0615 16779TIP3 OH2 4959 7.915 5.169 8.896 -0.3933 0.5045 0.6650 16779TIP3 H1 4960 7.987 5.228 8.919 0.4545 0.0819 -0.7322 16779TIP3 H2 4961 7.847 5.226 8.860 0.5075 0.6799 -0.8833 16780TIP3 OH2 4962 3.645 2.081 8.586 0.0548 0.6328 -0.0178 16780TIP3 H1 4963 3.614 2.149 8.525 1.1119 0.6619 -0.5416 16780TIP3 H2 4964 3.709 2.126 8.640 1.6823 -0.2178 -1.1755 16781TIP3 OH2 4965 9.279 2.926 12.280 -0.1106 0.0607 0.1584 16781TIP3 H1 4966 9.362 2.960 12.245 0.1934 0.1959 0.9847 16781TIP3 H2 4967 9.222 2.921 12.204 0.3427 0.9160 -0.2655 16782TIP3 OH2 4968 2.128 7.941 13.447 -0.2331 -0.7744 -0.5011 16782TIP3 H1 4969 2.159 7.862 13.491 0.9277 -0.0113 0.1104 16782TIP3 H2 4970 2.177 8.012 13.489 -1.7988 0.3517 -0.5073 16783TIP3 OH2 4971 8.012 10.186 8.042 -0.6465 0.2192 -0.2659 16783TIP3 H1 4972 8.067 10.110 8.024 1.2590 1.0573 1.6608 16783TIP3 H2 4973 8.022 10.242 7.965 0.4533 -0.0896 -0.3624 16784TIP3 OH2 4974 2.126 5.078 9.915 -0.1720 -0.0378 0.4189 16784TIP3 H1 4975 2.184 5.088 9.839 -1.0839 -1.8268 -0.5690 16784TIP3 H2 4976 2.152 4.995 9.955 -0.8233 0.0564 1.0603 16785TIP3 OH2 4977 9.119 9.406 8.880 0.3116 -0.6074 -0.1534 16785TIP3 H1 4978 9.044 9.465 8.878 0.6472 0.0891 2.6884 16785TIP3 H2 4979 9.143 9.403 8.973 3.5711 -1.1000 -0.9228 16786TIP3 OH2 4980 7.055 9.897 12.178 -0.0651 0.2868 -0.7504 16786TIP3 H1 4981 7.030 9.851 12.259 0.1797 0.0155 -0.8259 16786TIP3 H2 4982 6.980 9.884 12.120 1.2018 -2.8359 -1.9477 16787TIP3 OH2 4983 7.067 1.629 9.849 0.4937 0.0607 -0.0683 16787TIP3 H1 4984 7.160 1.651 9.856 1.0292 -1.8724 -0.5033 16787TIP3 H2 4985 7.050 1.576 9.927 -0.1758 0.1962 -0.1219 16788TIP3 OH2 4986 9.331 0.573 8.623 0.4096 -0.0321 0.0369 16788TIP3 H1 4987 9.319 0.554 8.716 1.8161 -1.0043 0.0434 16788TIP3 H2 4988 9.377 0.658 8.622 -1.5220 1.0611 0.1376 16789TIP3 OH2 4989 0.093 1.738 12.982 -0.4478 0.2201 -0.7171 16789TIP3 H1 4990 0.042 1.682 12.923 -0.6583 2.1836 -2.5057 16789TIP3 H2 4991 0.178 1.746 12.939 0.9218 -1.6382 1.3932 16790TIP3 OH2 4992 2.699 4.285 11.576 0.1490 -0.1121 0.7139 16790TIP3 H1 4993 2.705 4.376 11.545 0.1172 -0.2232 0.3771 16790TIP3 H2 4994 2.614 4.281 11.620 1.1693 0.6669 2.8967 16791TIP3 OH2 4995 10.605 9.373 12.579 -0.2960 -0.5850 0.3371 16791TIP3 H1 4996 10.642 9.461 12.574 -2.8943 0.5442 -1.6482 16791TIP3 H2 4997 10.667 9.324 12.633 2.1910 1.9466 0.0347 16792TIP3 OH2 4998 1.894 9.684 8.822 -0.1609 -0.0055 0.6208 16792TIP3 H1 4999 1.987 9.665 8.827 -0.1980 -0.1874 0.5969 16792TIP3 H2 5000 1.890 9.780 8.818 0.2599 0.0158 -3.6793 16793TIP3 OH2 5001 4.930 10.240 7.767 0.0149 0.1780 -0.5672 16793TIP3 H1 5002 4.868 10.267 7.835 -0.5694 -1.0368 -0.5822 16793TIP3 H2 5003 4.929 10.311 7.703 -0.5559 0.6590 -0.0318 16794TIP3 OH2 5004 0.283 6.232 10.018 0.5969 0.4364 0.8042 16794TIP3 H1 5005 0.352 6.184 9.973 0.2078 -0.3226 1.0066 16794TIP3 H2 5006 0.271 6.311 9.966 0.2528 -0.3623 -0.3552 16795TIP3 OH2 5007 2.459 0.227 9.846 -0.3129 0.2098 -0.1484 16795TIP3 H1 5008 2.461 0.156 9.910 -0.3624 -0.8433 -1.2886 16795TIP3 H2 5009 2.367 0.253 9.842 -0.5035 -0.5175 -0.6338 16796TIP3 OH2 5010 3.144 3.199 14.566 -0.1676 -0.6194 -0.1133 16796TIP3 H1 5011 3.050 3.196 14.586 -0.1925 0.5243 -0.0069 16796TIP3 H2 5012 3.150 3.162 14.478 -0.5652 -1.8041 0.3393 16797TIP3 OH2 5013 7.818 3.988 9.888 0.0083 0.3092 0.2094 16797TIP3 H1 5014 7.735 3.944 9.906 -0.2666 1.1525 1.1032 16797TIP3 H2 5015 7.885 3.925 9.915 -0.3696 0.1686 0.8498 16798TIP3 OH2 5016 0.530 6.950 14.215 0.1752 -0.3239 -0.3214 16798TIP3 H1 5017 0.435 6.959 14.216 0.1426 -0.5419 -1.0178 16798TIP3 H2 5018 0.546 6.868 14.169 0.6964 -0.3952 -0.0194 16799TIP3 OH2 5019 0.889 3.854 6.866 -0.1946 -0.0958 -0.0467 16799TIP3 H1 5020 0.826 3.901 6.810 1.2118 0.5451 -1.1422 16799TIP3 H2 5021 0.858 3.764 6.866 -1.2006 0.2294 -0.4241 16800TIP3 OH2 5022 10.260 9.946 8.518 -0.1311 -0.2343 -0.2331 16800TIP3 H1 5023 10.204 9.894 8.576 1.0000 0.2252 1.3608 16800TIP3 H2 5024 10.282 9.886 8.447 -1.5184 -0.8520 -0.1866 16801TIP3 OH2 5025 1.190 9.822 9.985 -0.1642 0.7022 -0.8269 16801TIP3 H1 5026 1.146 9.777 9.913 -0.2946 -1.1873 0.3620 16801TIP3 H2 5027 1.126 9.886 10.016 -0.3150 1.1405 -1.9925 16802TIP3 OH2 5028 10.265 2.715 13.068 -0.8571 -0.6845 0.2122 16802TIP3 H1 5029 10.292 2.631 13.105 -1.9748 -1.0864 0.1528 16802TIP3 H2 5030 10.213 2.756 13.137 -0.1291 0.0713 0.3261 16803TIP3 OH2 5031 0.356 7.171 7.963 -0.3356 -0.1118 -0.3312 16803TIP3 H1 5032 0.331 7.162 7.871 -2.2096 -0.4570 0.1664 16803TIP3 H2 5033 0.426 7.106 7.975 1.2037 1.1601 -1.8984 16804TIP3 OH2 5034 10.589 2.399 11.977 0.5388 -0.2569 -0.0051 16804TIP3 H1 5035 10.538 2.466 12.022 -2.0843 -1.2917 -1.2674 16804TIP3 H2 5036 10.621 2.342 12.047 2.0699 1.6922 1.0070 16805TIP3 OH2 5037 2.322 8.589 12.007 0.4679 0.3610 -0.7615 16805TIP3 H1 5038 2.327 8.536 11.927 -3.2683 -0.8948 -0.3210 16805TIP3 H2 5039 2.381 8.663 11.989 -0.5119 0.4110 -4.9301 16806TIP3 OH2 5040 4.451 9.492 9.740 0.0208 0.0705 -0.2603 16806TIP3 H1 5041 4.472 9.534 9.657 1.2547 1.3918 0.6434 16806TIP3 H2 5042 4.492 9.406 9.735 -0.2309 -0.0072 -1.1446 16807TIP3 OH2 5043 2.900 7.290 9.369 -0.1995 -0.5966 0.0334 16807TIP3 H1 5044 2.816 7.286 9.325 -0.0446 0.7846 -0.4437 16807TIP3 H2 5045 2.939 7.372 9.340 0.8440 -0.6768 1.0911 16808TIP3 OH2 5046 4.503 10.100 10.093 -0.0965 -0.0283 0.4706 16808TIP3 H1 5047 4.515 10.027 10.032 0.0027 -0.5225 1.0703 16808TIP3 H2 5048 4.427 10.075 10.146 0.3851 -0.0467 1.1694 16809TIP3 OH2 5049 8.246 9.645 8.838 -0.8009 0.4292 -0.6828 16809TIP3 H1 5050 8.303 9.646 8.916 1.5856 0.5861 -2.3010 16809TIP3 H2 5051 8.282 9.576 8.783 -1.8819 0.9040 -2.0355 16810TIP3 OH2 5052 10.790 6.434 11.319 0.1603 0.2347 0.0869 16810TIP3 H1 5053 10.753 6.414 11.405 -2.1809 0.7810 -0.7174 16810TIP3 H2 5054 10.848 6.508 11.336 -0.1748 0.2686 1.2257 16811TIP3 OH2 5055 9.690 1.209 7.784 -0.6703 -0.4675 -0.2701 16811TIP3 H1 5056 9.678 1.213 7.689 1.5731 0.4064 -0.5566 16811TIP3 H2 5057 9.761 1.146 7.797 -1.5598 -1.2793 0.9403 16812TIP3 OH2 5058 9.203 2.262 8.868 0.2426 0.3813 0.3047 16812TIP3 H1 5059 9.232 2.205 8.797 0.0821 -0.5703 0.9818 16812TIP3 H2 5060 9.284 2.297 8.905 0.3602 0.3011 0.1248 16813TIP3 OH2 5061 5.853 2.890 13.961 -0.1916 -1.1493 0.1355 16813TIP3 H1 5062 5.806 2.813 13.930 -1.1758 -1.1903 1.5886 16813TIP3 H2 5063 5.881 2.935 13.882 -0.7008 -2.3440 -0.7514 16814TIP3 OH2 5064 0.253 2.632 9.011 -0.4320 0.2030 -0.6927 16814TIP3 H1 5065 0.275 2.542 9.035 -0.0808 -0.1493 -2.2198 16814TIP3 H2 5066 0.331 2.664 8.966 -0.4341 1.3999 0.1145 16815TIP3 OH2 5067 5.278 9.631 8.806 -0.1441 0.6807 0.2303 16815TIP3 H1 5068 5.347 9.629 8.739 -0.6934 0.4848 -0.3454 16815TIP3 H2 5069 5.295 9.555 8.861 -0.4777 0.0467 -0.5184 16816TIP3 OH2 5070 10.652 5.131 14.547 -0.9085 -0.0713 -0.1156 16816TIP3 H1 5071 10.734 5.170 14.519 -1.9348 2.0893 -0.3621 16816TIP3 H2 5072 10.654 5.135 14.642 -0.6588 -0.1738 -0.1180 16817TIP3 OH2 5073 3.594 2.875 14.958 0.0046 -0.1775 0.0421 16817TIP3 H1 5074 3.643 2.821 14.896 2.2463 4.1981 -2.4351 16817TIP3 H2 5075 3.513 2.896 14.911 -0.2849 -0.3012 0.4793 16818TIP3 OH2 5076 7.877 5.539 9.153 -0.0314 -0.2342 -0.5528 16818TIP3 H1 5077 7.936 5.469 9.128 1.5052 -0.1735 2.4515 16818TIP3 H2 5078 7.790 5.499 9.152 0.7117 -1.9594 0.2323 16819TIP3 OH2 5079 8.256 10.060 8.990 0.0180 0.0873 0.1932 16819TIP3 H1 5080 8.349 10.040 8.999 0.4264 1.4179 -0.7145 16819TIP3 H2 5081 8.227 10.008 8.915 -0.0174 -0.4143 0.5453 16820TIP3 OH2 5082 7.832 9.626 10.624 0.1230 -0.4757 -0.2522 16820TIP3 H1 5083 7.772 9.581 10.564 0.2724 -0.0223 -0.7495 16820TIP3 H2 5084 7.919 9.593 10.600 0.2554 0.2272 -0.7618 16821TIP3 OH2 5085 0.571 2.882 9.366 -0.0840 0.2249 0.6283 16821TIP3 H1 5086 0.640 2.894 9.431 -1.4604 -1.4400 2.5244 16821TIP3 H2 5087 0.577 2.790 9.341 -0.1606 0.6258 -0.9897 16822TIP3 OH2 5088 1.146 4.259 12.469 0.1254 -0.4321 -0.1204 16822TIP3 H1 5089 1.060 4.219 12.480 -1.3713 1.5423 -3.3004 16822TIP3 H2 5090 1.202 4.186 12.441 -1.1879 -1.3060 -0.5978 16823TIP3 OH2 5091 5.970 6.103 14.709 0.5172 0.1044 0.2498 16823TIP3 H1 5092 5.993 6.062 14.792 -0.4129 0.6467 0.7886 16823TIP3 H2 5093 5.880 6.076 14.692 1.0170 -0.8301 -1.1063 16824TIP3 OH2 5094 10.117 5.552 11.988 -0.1143 -0.3242 0.0629 16824TIP3 H1 5095 10.170 5.473 11.996 -0.1833 -0.4322 -0.4954 16824TIP3 H2 5096 10.045 5.526 11.930 0.3418 0.3926 -0.8445 16825TIP3 OH2 5097 8.582 0.317 2.289 0.6799 0.3310 0.0395 16825TIP3 H1 5098 8.535 0.351 2.212 0.2024 0.5697 0.4348 16825TIP3 H2 5099 8.639 0.388 2.316 0.4898 0.4244 0.1985 16826TIP3 OH2 5100 4.675 10.717 7.743 -0.1778 0.7930 0.7728 16826TIP3 H1 5101 4.611 10.758 7.685 0.3168 0.5502 0.0489 16826TIP3 H2 5102 4.635 10.632 7.764 -0.4593 0.9721 0.9755 16827TIP3 OH2 5103 4.434 6.212 9.230 0.1828 -0.9860 0.3151 16827TIP3 H1 5104 4.448 6.128 9.186 -1.1458 -1.2053 0.2669 16827TIP3 H2 5105 4.340 6.214 9.248 0.2917 0.2436 0.8331 16828TIP3 OH2 5106 9.353 6.195 13.870 -0.2607 0.1302 0.2614 16828TIP3 H1 5107 9.358 6.107 13.833 -0.9770 0.1019 0.2246 16828TIP3 H2 5108 9.387 6.252 13.802 -0.3848 -0.0543 0.0431 16829TIP3 OH2 5109 5.324 10.890 9.132 0.1275 0.0530 -0.9012 16829TIP3 H1 5110 5.362 10.857 9.050 -1.4219 -0.9990 -1.2363 16829TIP3 H2 5111 5.260 10.824 9.157 0.5697 0.3450 1.1986 16830TIP3 OH2 5112 2.718 11.059 18.959 0.1706 0.1236 0.2782 16830TIP3 H1 5113 2.683 11.089 18.875 -0.7939 -1.6666 -0.0070 16830TIP3 H2 5114 2.760 10.975 18.940 -0.5483 -0.5863 1.6597 16831TIP3 OH2 5115 11.356 11.178 9.387 0.0745 0.8346 0.6093 16831TIP3 H1 5116 11.451 11.170 9.398 0.0573 0.2981 0.3922 16831TIP3 H2 5117 11.341 11.272 9.377 0.6187 0.9016 0.3815 16832TIP3 OH2 5118 3.962 5.345 11.554 0.5036 0.4719 0.3157 16832TIP3 H1 5119 3.962 5.263 11.604 1.5679 0.4144 0.2518 16832TIP3 H2 5120 3.983 5.318 11.465 -2.9880 0.3666 -0.6381 16833TIP3 OH2 5121 8.214 7.215 8.421 0.4226 -0.1363 -0.1679 16833TIP3 H1 5122 8.223 7.120 8.429 1.3875 -0.1951 -1.5760 16833TIP3 H2 5123 8.196 7.245 8.510 -1.4013 -1.7653 0.0787 16834TIP3 OH2 5124 10.467 7.673 8.299 -0.4070 -0.6250 0.1294 16834TIP3 H1 5125 10.538 7.689 8.362 1.3659 -0.6237 -1.7591 16834TIP3 H2 5126 10.405 7.744 8.313 0.7111 0.2428 0.8185 16835TIP3 OH2 5127 6.020 7.181 9.575 -0.0244 0.6100 1.0982 16835TIP3 H1 5128 6.115 7.171 9.575 -0.0365 0.5094 1.0092 16835TIP3 H2 5129 5.996 7.175 9.668 0.0221 0.3340 1.0916 16836TIP3 OH2 5130 11.382 8.458 9.589 -0.4823 -0.1305 0.6576 16836TIP3 H1 5131 11.379 8.541 9.637 0.3966 0.2246 0.1232 16836TIP3 H2 5132 11.294 8.423 9.597 -0.4327 0.0311 2.3328 16837TIP3 OH2 5133 4.583 10.590 10.608 -0.4334 -0.3773 -0.1621 16837TIP3 H1 5134 4.654 10.639 10.565 -0.8521 1.7598 1.4494 16837TIP3 H2 5135 4.539 10.545 10.536 0.8135 0.5412 -1.5635 16838TIP3 OH2 5136 9.347 1.685 11.269 0.5536 0.5141 -0.1036 16838TIP3 H1 5137 9.322 1.673 11.177 -0.0294 -0.4294 0.1712 16838TIP3 H2 5138 9.264 1.686 11.316 0.9351 -2.1687 0.7683 16839TIP3 OH2 5139 7.633 3.081 8.632 -0.3406 0.4983 0.2937 16839TIP3 H1 5140 7.664 3.153 8.577 0.0707 -0.3474 -0.6142 16839TIP3 H2 5141 7.672 3.098 8.718 2.1191 -0.1475 -0.6191 16840TIP3 OH2 5142 7.203 0.250 11.527 -0.9119 1.0926 -0.6941 16840TIP3 H1 5143 7.279 0.307 11.528 -2.5575 3.4378 0.2419 16840TIP3 H2 5144 7.210 0.201 11.445 2.2991 0.0895 0.0283 16841TIP3 OH2 5145 9.239 9.252 14.640 -0.7393 0.2780 -0.0251 16841TIP3 H1 5146 9.166 9.263 14.701 0.0230 1.9549 0.6371 16841TIP3 H2 5147 9.294 9.329 14.654 1.9375 -1.6108 0.5211 16842TIP3 OH2 5148 5.176 4.342 11.552 0.0606 -0.4525 0.1476 16842TIP3 H1 5149 5.220 4.318 11.471 1.1309 -0.7792 0.8081 16842TIP3 H2 5150 5.127 4.421 11.530 -0.0103 -0.7720 -0.9207 16843TIP3 OH2 5151 11.271 2.804 12.807 0.1930 0.6462 0.4158 16843TIP3 H1 5152 11.215 2.739 12.763 1.5082 -0.8995 0.9261 16843TIP3 H2 5153 11.292 2.867 12.738 0.6941 -0.7073 -0.7241 16844TIP3 OH2 5154 9.781 4.261 12.906 0.3161 -0.0507 -0.3846 16844TIP3 H1 5155 9.738 4.186 12.865 -0.5242 0.0117 0.3563 16844TIP3 H2 5156 9.721 4.288 12.976 1.2695 0.4341 0.2680 16845TIP3 OH2 5157 0.427 8.209 11.858 -0.2573 0.4610 -0.3469 16845TIP3 H1 5158 0.504 8.267 11.854 -0.0144 0.1172 -0.7269 16845TIP3 H2 5159 0.451 8.134 11.803 -0.1489 -0.4914 0.9545 16846TIP3 OH2 5160 2.184 5.302 9.545 -0.1030 -0.1728 0.1361 16846TIP3 H1 5161 2.124 5.376 9.552 -0.6602 -0.6735 0.8567 16846TIP3 H2 5162 2.217 5.306 9.455 -0.4377 0.7017 0.0427 16847TIP3 OH2 5163 11.379 2.898 9.785 -0.5507 -0.3793 -0.1725 16847TIP3 H1 5164 11.455 2.950 9.812 -1.5096 0.4918 0.9515 16847TIP3 H2 5165 11.380 2.902 9.689 0.5778 -0.0291 -0.1572 16848TIP3 OH2 5166 6.915 1.755 8.294 -0.5959 -0.2215 -0.3735 16848TIP3 H1 5167 6.910 1.700 8.373 0.6343 -0.2577 -0.3121 16848TIP3 H2 5168 6.841 1.725 8.241 -1.6779 0.0584 0.9088 16849TIP3 OH2 5169 7.284 8.812 13.117 0.9817 0.1624 -0.0766 16849TIP3 H1 5170 7.202 8.764 13.124 0.4834 1.2602 3.2176 16849TIP3 H2 5171 7.351 8.747 13.138 0.5441 0.2083 1.5769 16850TIP3 OH2 5172 10.733 5.654 8.749 0.2321 -0.2278 -0.4531 16850TIP3 H1 5173 10.792 5.722 8.718 1.6460 -0.8626 0.7455 16850TIP3 H2 5174 10.654 5.665 8.697 1.0999 1.1723 -1.5248 16851TIP3 OH2 5175 2.117 9.209 11.648 0.0723 0.9192 0.1838 16851TIP3 H1 5176 2.074 9.283 11.605 2.2972 1.8162 -0.6481 16851TIP3 H2 5177 2.201 9.244 11.678 1.3500 -1.3320 -0.5355 16852TIP3 OH2 5178 1.146 9.480 8.931 -0.3106 -0.4297 -0.2299 16852TIP3 H1 5179 1.145 9.414 9.001 0.1914 0.4477 0.6276 16852TIP3 H2 5180 1.192 9.438 8.859 1.1889 -0.5736 0.7686 16853TIP3 OH2 5181 8.044 4.806 15.611 0.0994 0.8440 -0.1979 16853TIP3 H1 5182 7.999 4.888 15.629 -1.2472 -0.0340 0.6606 16853TIP3 H2 5183 8.001 4.771 15.533 -0.1511 0.3982 0.1351 16854TIP3 OH2 5184 7.574 0.692 11.200 -0.1524 0.0243 0.4944 16854TIP3 H1 5185 7.531 0.633 11.262 -1.4209 0.0836 -0.2877 16854TIP3 H2 5186 7.534 0.777 11.216 -0.2254 0.1171 -0.1345 16855TIP3 OH2 5187 1.298 0.853 9.975 0.0833 0.3288 0.7429 16855TIP3 H1 5188 1.365 0.874 9.910 0.5391 1.6302 1.5981 16855TIP3 H2 5189 1.257 0.772 9.942 0.6523 0.6597 -0.8624 16856TIP3 OH2 5190 3.705 7.872 11.815 -0.3961 -0.0245 0.5722 16856TIP3 H1 5191 3.761 7.802 11.849 0.3720 0.0105 -0.5516 16856TIP3 H2 5192 3.762 7.949 11.810 -0.4392 -0.0508 -0.8062 16857TIP3 OH2 5193 9.375 7.751 11.429 -0.5680 0.1003 -0.4534 16857TIP3 H1 5194 9.316 7.778 11.358 -1.1227 1.1228 0.3643 16857TIP3 H2 5195 9.366 7.821 11.494 0.3592 -0.5412 0.3744 16858TIP3 OH2 5196 9.210 8.892 13.282 0.2012 -0.7488 0.1322 16858TIP3 H1 5197 9.177 8.822 13.339 0.7640 0.2439 1.7545 16858TIP3 H2 5198 9.293 8.917 13.321 1.4043 -1.0637 -2.0674 16859TIP3 OH2 5199 2.698 10.118 13.469 0.0458 -0.0162 -0.0017 16859TIP3 H1 5200 2.644 10.130 13.548 -1.0455 0.9514 -0.8652 16859TIP3 H2 5201 2.703 10.205 13.430 -0.2564 -0.6480 -1.5193 16860TIP3 OH2 5202 1.883 10.360 9.613 0.0540 0.2610 0.2813 16860TIP3 H1 5203 1.817 10.341 9.680 -0.0745 -0.2262 0.0238 16860TIP3 H2 5204 1.912 10.274 9.583 0.1254 0.4757 -0.2789 16861TIP3 OH2 5205 9.945 2.680 10.802 0.2215 0.3563 -0.2688 16861TIP3 H1 5206 9.965 2.723 10.719 -0.3750 -0.9334 -1.1164 16861TIP3 H2 5207 9.859 2.640 10.788 -0.4635 1.1385 1.4022 16862TIP3 OH2 5208 7.242 4.580 10.766 -0.0940 -0.2936 0.0667 16862TIP3 H1 5209 7.335 4.578 10.788 -0.4669 -1.4674 1.7146 16862TIP3 H2 5210 7.199 4.531 10.836 -2.1644 1.6582 0.2814 16863TIP3 OH2 5211 1.104 1.704 11.880 0.2065 -0.0460 -0.1122 16863TIP3 H1 5212 1.160 1.636 11.843 2.0614 0.8625 0.8412 16863TIP3 H2 5213 1.015 1.676 11.861 0.9420 -2.1837 -0.6558 16864TIP3 OH2 5214 9.600 8.344 12.883 0.3284 0.8308 0.5202 16864TIP3 H1 5215 9.594 8.254 12.852 1.3960 0.8719 0.1582 16864TIP3 H2 5216 9.677 8.345 12.939 0.4543 1.5629 0.3453 16865TIP3 OH2 5217 6.652 5.592 9.226 0.3420 0.0094 0.0252 16865TIP3 H1 5218 6.604 5.670 9.255 -2.3487 -1.5400 0.0963 16865TIP3 H2 5219 6.680 5.613 9.137 -0.4041 1.0197 0.0087 16866TIP3 OH2 5220 11.539 11.492 11.091 -0.4140 0.4549 -0.5746 16866TIP3 H1 5221 11.499 11.409 11.116 -1.4161 0.8304 -0.8457 16866TIP3 H2 5222 11.630 11.471 11.072 -0.9355 -0.8209 -1.8423 16867TIP3 OH2 5223 4.369 4.081 12.570 -0.3450 0.4389 0.1098 16867TIP3 H1 5224 4.319 4.065 12.650 0.3732 0.1721 0.5070 16867TIP3 H2 5225 4.354 4.002 12.517 -0.9786 0.7000 -0.1104 16868TIP3 OH2 5226 4.116 1.108 11.794 -0.1185 0.8403 0.2887 16868TIP3 H1 5227 4.043 1.165 11.769 -0.0636 0.6523 -0.3217 16868TIP3 H2 5228 4.159 1.087 11.711 -0.6725 -0.8339 0.3806 16869TIP3 OH2 5229 6.627 4.576 10.513 -0.1594 0.2349 -0.2625 16869TIP3 H1 5230 6.652 4.643 10.578 1.1458 0.5156 -1.0258 16869TIP3 H2 5231 6.579 4.625 10.446 -2.3736 -0.2044 0.8913 16870TIP3 OH2 5232 4.306 11.112 12.690 -0.3688 -0.5310 0.0058 16870TIP3 H1 5233 4.306 11.129 12.596 -0.9673 -0.4082 0.0276 16870TIP3 H2 5234 4.284 11.019 12.698 0.7717 -0.8161 -0.0178 16871TIP3 OH2 5235 5.248 2.741 14.443 0.0889 0.2742 -0.0162 16871TIP3 H1 5236 5.220 2.819 14.395 -0.9367 0.0108 0.1302 16871TIP3 H2 5237 5.257 2.673 14.376 -0.2162 0.2025 0.0161 16872TIP3 OH2 5238 6.421 0.120 8.129 0.0346 0.0426 0.1239 16872TIP3 H1 5239 6.426 0.047 8.191 3.4597 -0.5863 -0.6929 16872TIP3 H2 5240 6.430 0.079 8.043 -1.0715 1.2240 -0.5980 16873TIP3 OH2 5241 8.217 8.830 9.995 -0.1667 -0.1715 -0.1109 16873TIP3 H1 5242 8.259 8.912 9.969 -0.3300 -0.6784 -2.1267 16873TIP3 H2 5243 8.290 8.770 10.013 -0.0479 -0.0468 -0.1739 16874TIP3 OH2 5244 11.384 8.152 10.627 -0.0956 -0.1177 0.1833 16874TIP3 H1 5245 11.431 8.081 10.671 1.5046 0.9719 0.3426 16874TIP3 H2 5246 11.293 8.125 10.627 0.6877 -3.3046 -1.8979 16875TIP3 OH2 5247 8.765 9.470 9.953 -0.4658 0.5080 -0.7842 16875TIP3 H1 5248 8.713 9.483 9.873 -1.4294 -3.3678 -0.9673 16875TIP3 H2 5249 8.701 9.441 10.018 0.7038 1.0931 0.6702 16876TIP3 OH2 5250 7.395 2.373 8.367 0.5665 -0.0865 0.0981 16876TIP3 H1 5251 7.340 2.296 8.354 -0.4965 0.4828 1.1032 16876TIP3 H2 5252 7.418 2.370 8.460 1.3276 0.2930 -0.0729 16877TIP3 OH2 5253 11.315 0.436 8.002 0.1565 0.3742 -0.9008 16877TIP3 H1 5254 11.394 0.474 7.963 0.2394 1.8466 0.6080 16877TIP3 H2 5255 11.348 0.368 8.061 0.3100 0.9154 -0.3527 16878TIP3 OH2 5256 6.212 0.421 12.972 -0.0564 -0.0373 -0.3885 16878TIP3 H1 5257 6.145 0.356 12.949 -0.2931 1.1487 -3.4476 16878TIP3 H2 5258 6.270 0.425 12.896 1.4983 1.4748 0.7836 16879TIP3 OH2 5259 0.971 6.696 13.510 0.5152 -0.0206 0.4667 16879TIP3 H1 5260 0.917 6.622 13.537 0.2619 0.4444 1.2710 16879TIP3 H2 5261 1.061 6.663 13.514 0.4160 -0.2387 1.0051 16880TIP3 OH2 5262 1.556 1.749 8.105 -0.6160 0.5462 -0.6285 16880TIP3 H1 5263 1.521 1.743 8.194 -0.0785 1.4662 -0.3399 16880TIP3 H2 5264 1.633 1.692 8.106 -0.9280 0.1131 -0.6807 16881TIP3 OH2 5265 8.654 10.253 14.192 1.2448 0.3972 -0.3438 16881TIP3 H1 5266 8.715 10.298 14.251 1.3942 -0.3589 0.0882 16881TIP3 H2 5267 8.569 10.292 14.211 1.2163 -0.1492 0.7000 16882TIP3 OH2 5268 4.468 9.811 11.870 -0.0111 0.6834 -0.1497 16882TIP3 H1 5269 4.434 9.733 11.914 -0.1694 0.2370 -1.0291 16882TIP3 H2 5270 4.418 9.884 11.907 -1.7751 0.0829 -1.2281 16883TIP3 OH2 5271 10.390 8.953 15.313 0.6414 -0.3416 0.4800 16883TIP3 H1 5272 10.452 9.017 15.347 -0.3342 0.7375 0.3226 16883TIP3 H2 5273 10.333 8.934 15.388 -0.6729 1.0047 -0.1216 16884TIP3 OH2 5274 4.226 2.172 14.455 -0.3863 0.2111 -0.1490 16884TIP3 H1 5275 4.257 2.251 14.411 -2.2012 0.6390 -0.7741 16884TIP3 H2 5276 4.198 2.201 14.541 0.5780 -0.1071 0.2851 16885TIP3 OH2 5277 3.037 8.051 8.671 0.6565 0.2974 0.5194 16885TIP3 H1 5278 3.093 8.086 8.742 -0.4000 0.4910 1.2820 16885TIP3 H2 5279 2.989 8.127 8.640 -0.1358 -0.0915 0.7692 16886TIP3 OH2 5280 1.497 2.268 12.767 0.8480 0.5435 0.1165 16886TIP3 H1 5281 1.525 2.334 12.831 0.7545 -0.2359 0.9876 16886TIP3 H2 5282 1.446 2.205 12.818 1.7769 -0.7360 -0.4786 16887TIP3 OH2 5283 7.671 4.996 12.224 -0.2593 0.1087 -0.0275 16887TIP3 H1 5284 7.626 4.912 12.235 0.6509 -0.4671 -0.6132 16887TIP3 H2 5285 7.621 5.057 12.279 -0.6860 -0.8965 0.7345 16888TIP3 OH2 5286 5.795 11.164 9.508 -0.1100 0.2505 0.2212 16888TIP3 H1 5287 5.792 11.187 9.601 0.1525 -0.4836 0.4149 16888TIP3 H2 5288 5.704 11.171 9.478 -0.2975 -0.1603 0.6920 16889TIP3 OH2 5289 11.349 2.569 7.695 -0.4365 -0.2852 -0.0838 16889TIP3 H1 5290 11.312 2.614 7.619 0.0262 -1.3175 -0.9479 16889TIP3 H2 5291 11.325 2.477 7.683 0.0739 -0.5415 0.7504 16890TIP3 OH2 5292 8.881 8.941 12.250 -0.0666 -0.6137 0.2030 16890TIP3 H1 5293 8.957 8.908 12.297 0.6583 0.2018 -0.3739 16890TIP3 H2 5294 8.853 8.868 12.195 0.2462 -0.9431 0.4791 16891TIP3 OH2 5295 7.768 8.880 14.939 0.0178 -0.1970 0.3767 16891TIP3 H1 5296 7.701 8.942 14.911 -0.4302 -1.3856 -1.3459 16891TIP3 H2 5297 7.851 8.926 14.929 -0.3164 0.1730 -0.7603 16892TIP3 OH2 5298 1.866 0.494 10.077 -0.3385 0.1642 -0.3035 16892TIP3 H1 5299 1.780 0.526 10.102 -0.6893 -1.9527 1.5318 16892TIP3 H2 5300 1.850 0.406 10.041 0.8118 0.8456 -2.6929 16893TIP3 OH2 5301 5.876 2.116 10.873 -0.3193 0.1412 0.1983 16893TIP3 H1 5302 5.961 2.127 10.830 -0.7403 1.5706 -0.3258 16893TIP3 H2 5303 5.889 2.152 10.961 -0.4250 0.5056 0.0649 16894TIP3 OH2 5304 11.009 9.917 12.153 -0.3807 0.3669 0.0173 16894TIP3 H1 5305 11.073 9.969 12.104 0.8189 -0.9125 0.1690 16894TIP3 H2 5306 10.987 9.845 12.093 0.0520 -0.4411 0.8130 16895TIP3 OH2 5307 9.697 4.859 7.883 -0.6585 -0.4542 0.3524 16895TIP3 H1 5308 9.710 4.793 7.815 -1.6954 -0.0046 -0.3177 16895TIP3 H2 5309 9.687 4.941 7.835 0.5177 0.1985 1.1653 16896TIP3 OH2 5310 9.481 5.150 7.853 0.4555 -0.4187 -0.5879 16896TIP3 H1 5311 9.397 5.187 7.828 -0.6561 -2.8364 -0.6152 16896TIP3 H2 5312 9.517 5.114 7.772 1.7639 0.9603 -0.6662 16897TIP3 OH2 5313 4.234 7.296 8.472 -0.2242 0.0667 -0.6923 16897TIP3 H1 5314 4.262 7.377 8.429 0.5302 -0.1168 -0.5623 16897TIP3 H2 5315 4.183 7.250 8.405 0.4663 0.0471 -1.2156 16898TIP3 OH2 5316 2.891 3.330 8.804 -0.7590 0.3814 -0.4950 16898TIP3 H1 5317 2.936 3.252 8.836 -1.0931 0.0523 -0.8246 16898TIP3 H2 5318 2.891 3.321 8.709 0.1042 1.2828 -0.6077 16899TIP3 OH2 5319 8.589 4.551 13.324 0.4300 -0.2431 -0.1305 16899TIP3 H1 5320 8.500 4.520 13.339 0.1840 -0.8447 -2.4491 16899TIP3 H2 5321 8.639 4.472 13.305 1.2934 0.1715 0.3500 16900TIP3 OH2 5322 9.634 0.917 12.760 -0.0774 -0.1715 0.2552 16900TIP3 H1 5323 9.577 0.930 12.835 -0.4474 0.2057 -0.0805 16900TIP3 H2 5324 9.574 0.897 12.688 0.2870 -0.7523 0.1095 16901TIP3 OH2 5325 2.442 2.325 14.841 0.1654 -0.1388 -0.0378 16901TIP3 H1 5326 2.375 2.360 14.900 -1.4724 -0.8301 -1.4321 16901TIP3 H2 5327 2.476 2.248 14.887 0.4325 0.5144 0.9096 16902TIP3 OH2 5328 11.238 9.971 9.623 -0.4848 -0.0042 -0.3159 16902TIP3 H1 5329 11.218 10.047 9.569 0.0438 -0.1982 -0.7984 16902TIP3 H2 5330 11.152 9.935 9.647 -0.7421 1.0362 0.3467 16903TIP3 OH2 5331 9.373 9.538 14.564 0.0564 -0.0356 0.4251 16903TIP3 H1 5332 9.461 9.527 14.601 0.4660 1.0187 -0.1803 16903TIP3 H2 5333 9.327 9.593 14.628 0.2399 0.4221 0.1716 16904TIP3 OH2 5334 0.044 2.768 8.689 -0.1519 -0.3392 0.2059 16904TIP3 H1 5335 -0.048 2.748 8.704 -0.2584 0.0039 0.0115 16904TIP3 H2 5336 0.046 2.811 8.603 0.0007 1.0220 0.8769 16905TIP3 OH2 5337 9.577 5.121 8.173 0.1171 -0.1338 -0.0463 16905TIP3 H1 5338 9.565 5.049 8.235 -1.4772 -0.0396 -0.1999 16905TIP3 H2 5339 9.669 5.116 8.147 0.2997 -1.4292 0.7830 16906TIP3 OH2 5340 8.535 5.494 10.796 -0.0585 0.1450 -0.5350 16906TIP3 H1 5341 8.488 5.553 10.855 -2.1301 -0.8512 -1.0911 16906TIP3 H2 5342 8.608 5.546 10.763 0.3947 1.1517 1.8511 16907TIP3 OH2 5343 0.100 9.726 7.569 -0.0218 -0.6049 -0.3111 16907TIP3 H1 5344 0.085 9.635 7.541 0.6156 -1.4567 1.8741 16907TIP3 H2 5345 0.192 9.727 7.598 0.1864 0.9493 -0.9276 16908TIP3 OH2 5346 7.822 5.257 10.172 -0.1895 -0.4216 -0.1647 16908TIP3 H1 5347 7.798 5.197 10.243 -0.1630 -0.3023 -0.0566 16908TIP3 H2 5348 7.832 5.200 10.095 -0.2994 -0.5392 -0.0917 16909TIP3 OH2 5349 0.071 3.121 9.115 -0.1965 -0.2273 0.2854 16909TIP3 H1 5350 0.123 3.043 9.096 -0.2716 -0.3739 0.6740 16909TIP3 H2 5351 0.001 3.119 9.049 0.2512 -0.0594 -0.2011 16910TIP3 OH2 5352 5.972 10.212 8.939 0.1714 0.3311 0.3741 16910TIP3 H1 5353 5.978 10.306 8.923 2.4222 0.3453 1.0455 16910TIP3 H2 5354 5.979 10.203 9.034 -1.2276 -0.4732 0.4292 16911TIP3 OH2 5355 3.737 1.983 8.937 0.5732 0.1871 0.4817 16911TIP3 H1 5356 3.753 1.955 8.847 1.0090 -0.0010 0.6195 16911TIP3 H2 5357 3.760 1.908 8.991 -0.3258 0.0659 0.7157 16912TIP3 OH2 5358 0.336 1.759 2.789 -0.4057 -0.2746 0.5347 16912TIP3 H1 5359 0.370 1.714 2.866 -0.3949 -1.3076 -0.0632 16912TIP3 H2 5360 0.266 1.702 2.756 0.5775 -0.6196 -1.0738 16913TIP3 OH2 5361 2.535 2.652 9.105 -0.3362 0.1743 0.6199 16913TIP3 H1 5362 2.496 2.575 9.064 -1.4087 0.7595 0.5139 16913TIP3 H2 5363 2.572 2.702 9.032 1.1900 -0.6539 0.7697 16914TIP3 OH2 5364 4.103 1.021 12.347 0.2594 0.4122 0.0981 16914TIP3 H1 5365 4.080 0.934 12.315 0.2569 0.5268 -0.2180 16914TIP3 H2 5366 4.113 1.074 12.268 -0.5193 0.8964 0.3076 16915TIP3 OH2 5367 4.323 10.657 13.675 0.6195 -0.2996 -0.4891 16915TIP3 H1 5368 4.345 10.564 13.670 -2.2936 -1.1182 0.1525 16915TIP3 H2 5369 4.310 10.683 13.584 -0.2174 -1.0220 -0.5965 16916TIP3 OH2 5370 8.085 0.399 11.548 -0.8254 0.4269 -0.6632 16916TIP3 H1 5371 8.105 0.394 11.454 -1.9761 -0.0496 -0.8995 16916TIP3 H2 5372 8.127 0.321 11.585 -3.8032 -1.7715 -1.4956 16917TIP3 OH2 5373 7.843 6.638 20.463 0.0700 -0.2486 0.6473 16917TIP3 H1 5374 7.797 6.638 20.379 1.9098 2.4005 -0.5201 16917TIP3 H2 5375 7.812 6.717 20.507 1.2317 -0.0571 1.1464 16918TIP3 OH2 5376 7.597 10.361 8.611 -0.0010 0.1714 0.0803 16918TIP3 H1 5377 7.520 10.327 8.567 -0.3113 1.7140 -0.6540 16918TIP3 H2 5378 7.614 10.446 8.569 3.2382 -0.9031 -1.1021 16919TIP3 OH2 5379 2.337 1.751 13.063 -0.1179 0.5246 -0.0477 16919TIP3 H1 5380 2.389 1.673 13.043 -0.1654 -0.3380 2.7316 16919TIP3 H2 5381 2.379 1.821 13.013 2.5557 -0.4990 0.5730 16920TIP3 OH2 5382 10.906 6.609 12.323 -0.0810 -0.0480 -0.3718 16920TIP3 H1 5383 10.882 6.702 12.328 -0.0153 0.0489 -1.4851 16920TIP3 H2 5384 10.931 6.596 12.231 1.9574 -0.6784 0.2238 16921TIP3 OH2 5385 1.545 1.524 7.906 0.6995 -0.3185 0.5911 16921TIP3 H1 5386 1.470 1.553 7.958 1.0982 -0.5967 1.3287 16921TIP3 H2 5387 1.568 1.439 7.942 -0.3480 -1.5323 -1.4255 16922TIP3 OH2 5388 8.455 10.848 12.985 -0.3738 0.5777 -0.1139 16922TIP3 H1 5389 8.544 10.837 13.019 -1.0124 -0.2791 1.3785 16922TIP3 H2 5390 8.460 10.815 12.896 0.4525 -1.0688 0.4902 16923TIP3 OH2 5391 7.612 0.259 10.733 0.5186 0.6078 -0.0785 16923TIP3 H1 5392 7.617 0.350 10.703 -0.5545 0.8981 0.5640 16923TIP3 H2 5393 7.546 0.260 10.802 0.9453 -0.5501 0.3776 16924TIP3 OH2 5394 11.143 9.538 11.204 0.6537 -0.2526 -0.2159 16924TIP3 H1 5395 11.069 9.508 11.151 -0.2928 -0.2829 1.0829 16924TIP3 H2 5396 11.169 9.620 11.163 -0.6447 0.1873 -0.2341 16925TIP3 OH2 5397 6.740 9.437 10.181 -0.1487 -0.1457 -0.3262 16925TIP3 H1 5398 6.710 9.376 10.249 0.2544 0.5886 0.5370 16925TIP3 H2 5399 6.824 9.403 10.153 -0.0112 -0.0896 0.0194 16926TIP3 OH2 5400 10.161 0.876 14.744 0.4322 -0.7210 -0.0336 16926TIP3 H1 5401 10.127 0.891 14.656 -0.4756 -2.9730 -0.1239 16926TIP3 H2 5402 10.187 0.784 14.745 -0.5791 -1.0620 2.3570 16927TIP3 OH2 5403 3.737 1.514 9.305 0.6672 -0.2213 -0.0138 16927TIP3 H1 5404 3.755 1.449 9.237 0.1857 0.6986 -1.0608 16927TIP3 H2 5405 3.737 1.597 9.258 -2.0574 0.2392 0.6548 16928TIP3 OH2 5406 5.240 9.683 14.816 0.2716 0.1544 0.1736 16928TIP3 H1 5407 5.226 9.777 14.830 0.3219 0.5355 -2.0481 16928TIP3 H2 5408 5.297 9.656 14.889 -0.7393 1.5468 1.5425 16929TIP3 OH2 5409 5.350 0.307 8.305 -0.4250 0.0652 -0.4921 16929TIP3 H1 5410 5.272 0.269 8.346 -0.9650 1.5551 -0.0904 16929TIP3 H2 5411 5.414 0.313 8.377 -1.3603 2.6443 0.2094 16930TIP3 OH2 5412 2.966 7.708 8.962 0.1389 0.2015 0.5894 16930TIP3 H1 5413 2.905 7.727 9.032 -0.8361 -3.8106 1.1118 16930TIP3 H2 5414 2.918 7.727 8.881 -0.3523 0.7104 1.0001 16931TIP3 OH2 5415 10.729 2.507 11.427 -0.2476 -0.7341 0.1266 16931TIP3 H1 5416 10.724 2.571 11.498 -1.8901 -1.0914 0.3670 16931TIP3 H2 5417 10.779 2.552 11.359 -0.3656 0.3762 0.7356 16932TIP3 OH2 5418 2.250 2.939 7.933 0.0778 0.0566 0.2798 16932TIP3 H1 5419 2.344 2.948 7.917 0.0820 -1.2102 -0.4938 16932TIP3 H2 5420 2.223 2.863 7.882 -0.9676 -0.8822 2.1269 16933TIP3 OH2 5421 5.456 0.120 12.137 -0.5317 -0.1626 -0.4371 16933TIP3 H1 5422 5.532 0.136 12.193 0.1211 0.0297 -1.3561 16933TIP3 H2 5423 5.390 0.182 12.168 0.1558 0.6285 -0.5242 16934TIP3 OH2 5424 2.697 1.806 13.683 0.0824 -0.0821 0.2245 16934TIP3 H1 5425 2.787 1.804 13.716 0.3941 -0.6133 -0.6382 16934TIP3 H2 5426 2.644 1.830 13.759 0.6697 -2.2503 1.3855 16935TIP3 OH2 5427 5.860 7.503 9.346 -0.2052 0.2986 -0.0566 16935TIP3 H1 5428 5.895 7.437 9.287 3.0416 1.9490 -0.2098 16935TIP3 H2 5429 5.878 7.586 9.302 -1.9375 1.4224 1.2109 16936TIP3 OH2 5430 6.594 3.960 9.174 -0.1718 -0.1147 -0.3567 16936TIP3 H1 5431 6.675 4.006 9.151 0.3710 0.1579 1.8886 16936TIP3 H2 5432 6.546 3.953 9.091 1.5199 0.9355 -1.4862 16937TIP3 OH2 5433 5.244 3.139 14.071 -0.6360 0.7370 0.5603 16937TIP3 H1 5434 5.287 3.058 14.043 -0.2139 0.6351 1.4409 16937TIP3 H2 5435 5.313 3.186 14.119 -0.3979 2.3687 -1.2966 16938TIP3 OH2 5436 3.981 0.057 8.185 -0.2485 0.5883 -0.1870 16938TIP3 H1 5437 3.982 0.012 8.101 -0.1201 -1.2101 0.7147 16938TIP3 H2 5438 4.070 0.090 8.196 -0.2022 0.6245 -0.6587 16939TIP3 OH2 5439 2.072 4.248 12.535 -1.0751 0.4729 -0.2867 16939TIP3 H1 5440 2.077 4.162 12.493 -0.9728 0.6847 -0.7112 16939TIP3 H2 5441 2.156 4.257 12.580 -0.4153 1.0142 -1.5585 16940TIP3 OH2 5442 8.325 3.337 11.754 0.2340 0.0340 0.3719 16940TIP3 H1 5443 8.283 3.379 11.829 -0.9393 -0.0733 -0.2009 16940TIP3 H2 5444 8.419 3.343 11.773 -0.0365 -0.4876 2.1151 16941TIP3 OH2 5445 9.786 8.479 10.444 0.0613 0.5867 -0.3076 16941TIP3 H1 5446 9.774 8.391 10.407 0.6871 0.7005 -0.8161 16941TIP3 H2 5447 9.881 8.488 10.454 0.0642 1.4894 -1.0005 16942TIP3 OH2 5448 0.416 3.414 10.432 0.3072 -0.0296 -0.2202 16942TIP3 H1 5449 0.327 3.405 10.399 0.6621 0.0840 -1.2444 16942TIP3 H2 5450 0.453 3.326 10.423 0.5340 0.0950 -0.5082 16943TIP3 OH2 5451 5.580 3.226 11.497 0.0404 0.7637 0.2279 16943TIP3 H1 5452 5.575 3.315 11.461 -2.7442 0.7875 0.4597 16943TIP3 H2 5453 5.563 3.169 11.423 0.4561 0.4896 0.3421 16944TIP3 OH2 5454 9.149 10.302 8.284 -0.0389 -0.4114 -0.9949 16944TIP3 H1 5455 9.057 10.324 8.274 0.0013 -0.2800 -1.0858 16944TIP3 H2 5456 9.169 10.321 8.375 0.1564 0.5525 -1.2301 16945TIP3 OH2 5457 1.816 3.383 7.999 0.5267 0.2118 -0.5498 16945TIP3 H1 5458 1.824 3.468 8.042 1.4519 0.3400 -0.9512 16945TIP3 H2 5459 1.787 3.403 7.910 0.8457 0.1215 -0.6768 16946TIP3 OH2 5460 1.458 1.410 7.656 0.5507 -0.9855 -0.3463 16946TIP3 H1 5461 1.429 1.415 7.747 2.6317 0.1101 0.3263 16946TIP3 H2 5462 1.405 1.475 7.609 1.3537 0.4958 0.7057 16947TIP3 OH2 5463 10.824 11.249 13.386 0.4367 0.3507 -0.4004 16947TIP3 H1 5464 10.757 11.231 13.453 -2.3501 0.4001 -2.9537 16947TIP3 H2 5465 10.825 11.344 13.379 1.6787 0.4117 0.4172 16948TIP3 OH2 5466 4.595 7.454 14.242 -0.1356 0.4189 0.1424 16948TIP3 H1 5467 4.551 7.516 14.184 0.2191 0.6843 0.1486 16948TIP3 H2 5468 4.539 7.377 14.243 -1.4232 1.3193 1.4038 16949TIP3 OH2 5469 2.279 3.828 8.250 -0.0766 -0.1325 -0.0337 16949TIP3 H1 5470 2.224 3.867 8.318 0.0821 1.0370 -0.5621 16949TIP3 H2 5471 2.218 3.775 8.199 -0.8245 1.4491 -0.8430 16950TIP3 OH2 5472 4.552 7.456 8.776 -0.2338 -0.2628 0.3465 16950TIP3 H1 5473 4.589 7.391 8.836 1.1985 1.2733 1.2068 16950TIP3 H2 5474 4.620 7.470 8.711 -0.7399 0.0045 -0.1363 16951TIP3 OH2 5475 1.193 7.797 12.532 0.0579 -0.0186 -0.2135 16951TIP3 H1 5476 1.144 7.873 12.500 -1.9536 -1.9675 -2.0998 16951TIP3 H2 5477 1.282 7.811 12.500 -0.3617 1.3105 -0.8926 16952TIP3 OH2 5478 6.373 1.673 9.878 0.4056 -0.2425 0.1756 16952TIP3 H1 5479 6.370 1.581 9.849 -1.2167 -0.4357 0.8442 16952TIP3 H2 5480 6.457 1.681 9.924 0.6620 -1.3363 -0.0745 16953TIP3 OH2 5481 8.184 1.735 9.354 0.4566 -0.0571 0.0108 16953TIP3 H1 5482 8.101 1.693 9.335 -0.7865 1.0720 2.5292 16953TIP3 H2 5483 8.250 1.671 9.327 -1.1979 -1.3173 -1.2725 16954TIP3 OH2 5484 6.315 0.132 10.400 -0.1505 -0.5785 0.1937 16954TIP3 H1 5485 6.331 0.226 10.385 0.7233 -0.9752 -1.6632 16954TIP3 H2 5486 6.381 0.088 10.347 -2.2037 -2.2681 -1.1193 16955TIP3 OH2 5487 0.302 10.387 12.717 -0.4303 -0.6500 -0.4122 16955TIP3 H1 5488 0.270 10.471 12.748 -1.5362 -1.4110 0.6015 16955TIP3 H2 5489 0.233 10.325 12.740 0.2069 -1.7859 -1.4434 16956TIP3 OH2 5490 1.303 11.545 9.904 -0.6625 0.5084 -0.7927 16956TIP3 H1 5491 1.380 11.512 9.950 -1.1696 0.4831 0.0528 16956TIP3 H2 5492 1.239 11.474 9.912 -1.6331 1.5036 0.7180 16957TIP3 OH2 5493 4.014 8.053 9.483 0.1341 0.3457 -0.1583 16957TIP3 H1 5494 3.987 7.974 9.530 0.0448 1.6681 2.1639 16957TIP3 H2 5495 3.950 8.063 9.413 -0.6857 -0.8656 0.3942 16958TIP3 OH2 5496 8.228 11.166 12.876 0.3881 0.1637 -0.5533 16958TIP3 H1 5497 8.181 11.182 12.958 0.3596 0.7623 -0.6800 16958TIP3 H2 5498 8.202 11.078 12.850 -0.2591 0.2857 -0.3465 16959TIP3 OH2 5499 10.536 10.259 12.636 -0.1874 0.2583 0.4398 16959TIP3 H1 5500 10.578 10.178 12.664 -0.6701 -0.8644 -1.9019 16959TIP3 H2 5501 10.443 10.239 12.635 -0.2355 0.4621 -1.2156 16960TIP3 OH2 5502 7.509 10.157 8.128 -0.0134 -0.1193 0.1551 16960TIP3 H1 5503 7.588 10.209 8.139 -0.5767 0.8287 -0.1533 16960TIP3 H2 5504 7.439 10.213 8.162 -0.6814 -0.5244 -0.5217 16961TIP3 OH2 5505 2.401 3.381 7.680 0.5112 0.6503 0.4776 16961TIP3 H1 5506 2.338 3.438 7.636 1.5220 1.7812 0.4405 16961TIP3 H2 5507 2.444 3.333 7.609 0.5965 0.8313 0.4075 16962TIP3 OH2 5508 11.264 7.068 11.832 -0.1668 0.3044 0.0762 16962TIP3 H1 5509 11.256 7.128 11.758 -0.3551 -0.2025 -0.3188 16962TIP3 H2 5510 11.351 7.029 11.823 -0.2800 0.0690 -0.0149 16963TIP3 OH2 5511 0.648 2.593 10.221 -0.4432 -0.3137 -0.0262 16963TIP3 H1 5512 0.635 2.500 10.203 0.3851 -0.2930 -0.7513 16963TIP3 H2 5513 0.561 2.624 10.247 -1.1845 -0.8617 -1.7095 16964TIP3 OH2 5514 7.782 11.204 12.518 -0.0679 0.2040 -0.5884 16964TIP3 H1 5515 7.768 11.200 12.612 -0.3611 -2.1097 -0.6857 16964TIP3 H2 5516 7.876 11.192 12.507 0.1356 1.5963 -0.5811 16965TIP3 OH2 5517 8.133 9.469 15.087 -0.3015 -0.6072 -0.1263 16965TIP3 H1 5518 8.079 9.545 15.064 -0.5332 -0.4636 0.8506 16965TIP3 H2 5519 8.222 9.496 15.066 -0.5864 -0.9122 -1.9312 16966TIP3 OH2 5520 9.276 11.325 10.736 0.0275 0.0194 0.4877 16966TIP3 H1 5521 9.191 11.291 10.765 -0.0570 -1.0883 -0.9487 16966TIP3 H2 5522 9.335 11.308 10.808 -0.8522 0.3341 1.3041 16967TIP3 OH2 5523 11.073 8.264 10.026 0.0376 0.2874 -0.1568 16967TIP3 H1 5524 11.048 8.292 10.114 0.1065 -1.1594 0.3577 16967TIP3 H2 5525 11.156 8.309 10.009 0.4852 -0.1135 0.8958 16968TIP3 OH2 5526 7.930 7.229 8.567 0.4742 -0.2163 0.1908 16968TIP3 H1 5527 7.947 7.221 8.661 1.5347 0.2801 0.0609 16968TIP3 H2 5528 7.850 7.180 8.552 0.0668 0.0509 1.4262 16969TIP3 OH2 5529 0.387 1.438 11.633 0.1032 0.3217 0.1232 16969TIP3 H1 5530 0.471 1.467 11.595 -0.2485 -0.7839 -1.6304 16969TIP3 H2 5531 0.329 1.431 11.557 -0.9496 -1.0391 1.0203 16970TIP3 OH2 5532 6.456 2.883 8.149 0.5780 -0.3244 0.7511 16970TIP3 H1 5533 6.533 2.861 8.097 0.4299 -0.0264 0.3977 16970TIP3 H2 5534 6.382 2.869 8.091 0.2370 -1.9780 1.5264 16971TIP3 OH2 5535 4.415 7.396 11.231 0.0830 0.4041 0.0992 16971TIP3 H1 5536 4.463 7.451 11.292 -0.5426 0.2059 0.7793 16971TIP3 H2 5537 4.372 7.330 11.285 -2.4097 1.6216 -0.2516 16972TIP3 OH2 5538 7.986 6.498 10.154 -0.3056 0.2350 -0.0422 16972TIP3 H1 5539 8.077 6.502 10.126 -0.6379 1.6854 -1.0469 16972TIP3 H2 5540 7.987 6.530 10.244 -0.0218 2.2122 -0.6962 16973TIP3 OH2 5541 4.609 9.314 11.123 0.0348 -0.3713 -0.3177 16973TIP3 H1 5542 4.661 9.281 11.196 -0.2377 -2.1239 -0.8599 16973TIP3 H2 5543 4.615 9.245 11.056 -0.1247 0.9678 -1.7651 16974TIP3 OH2 5544 11.031 5.858 11.026 -0.1919 0.4468 0.4199 16974TIP3 H1 5545 11.106 5.799 11.028 -0.6038 -0.1848 -0.9760 16974TIP3 H2 5546 10.980 5.829 10.950 -0.3038 2.7322 -0.4761 16975TIP3 OH2 5547 10.274 6.340 11.347 -0.0943 0.1667 0.5410 16975TIP3 H1 5548 10.351 6.321 11.401 -0.0601 1.1863 0.8743 16975TIP3 H2 5549 10.200 6.310 11.400 0.0676 -0.8084 0.2227 16976TIP3 OH2 5550 10.715 1.456 9.458 0.4714 -0.0815 -0.2651 16976TIP3 H1 5551 10.654 1.440 9.386 1.2248 -2.5478 -0.4149 16976TIP3 H2 5552 10.731 1.551 9.454 -3.4344 0.7868 -0.0733 16977TIP3 OH2 5553 4.740 7.570 12.382 0.3381 -0.1722 -0.4763 16977TIP3 H1 5554 4.793 7.495 12.409 -0.1567 0.0647 1.2512 16977TIP3 H2 5555 4.737 7.626 12.459 0.8302 1.7379 -1.7743 16978TIP3 OH2 5556 11.282 1.188 8.144 0.1595 -0.3580 -0.3757 16978TIP3 H1 5557 11.257 1.119 8.082 2.6735 -0.6246 -1.2101 16978TIP3 H2 5558 11.311 1.141 8.222 3.0632 -0.4043 -1.3951 16979TIP3 OH2 5559 8.265 6.368 13.473 -0.0771 -0.3881 -0.6668 16979TIP3 H1 5560 8.339 6.429 13.468 0.6045 -1.1817 -0.3479 16979TIP3 H2 5561 8.233 6.363 13.382 1.4449 -1.4790 -1.1645 16980TIP3 OH2 5562 4.254 5.390 10.906 -0.1243 0.5888 -0.0723 16980TIP3 H1 5563 4.254 5.352 10.818 -2.0567 -0.9929 0.5269 16980TIP3 H2 5564 4.165 5.422 10.918 0.0605 0.6030 1.3774 16981TIP3 OH2 5565 0.104 4.995 13.176 -0.0686 -0.4189 -0.3668 16981TIP3 H1 5566 0.106 4.903 13.201 -0.3927 -0.2182 0.4228 16981TIP3 H2 5567 0.175 5.004 13.112 -0.2210 -1.2702 -0.6723 16982TIP3 OH2 5568 11.094 9.943 10.332 -0.4027 0.0772 -0.1766 16982TIP3 H1 5569 11.008 9.901 10.327 -0.9620 1.3794 -2.8403 16982TIP3 H2 5570 11.143 9.907 10.258 0.8250 0.5039 0.4007 16983TIP3 OH2 5571 3.783 3.347 8.505 0.3780 0.6497 0.6004 16983TIP3 H1 5572 3.702 3.395 8.520 0.6133 0.9759 0.8385 16983TIP3 H2 5573 3.772 3.264 8.552 0.2615 0.7722 0.7839 16984TIP3 OH2 5574 2.090 8.811 14.796 0.0878 0.4991 -0.7037 16984TIP3 H1 5575 2.145 8.860 14.858 -1.4724 2.2056 -0.5916 16984TIP3 H2 5576 2.007 8.799 14.842 0.5218 -2.7877 -0.5494 16985TIP3 OH2 5577 3.706 2.486 10.232 -0.3485 0.1285 0.7778 16985TIP3 H1 5578 3.697 2.545 10.307 0.9376 1.3198 0.0515 16985TIP3 H2 5579 3.781 2.430 10.254 -2.3520 -2.2141 2.0348 16986TIP3 OH2 5580 11.061 7.354 9.422 0.3125 -0.5168 0.0160 16986TIP3 H1 5581 10.987 7.347 9.483 0.3040 -0.2428 0.0394 16986TIP3 H2 5582 11.119 7.282 9.445 -1.5052 -2.8424 -2.1286 16987TIP3 OH2 5583 1.700 8.177 11.511 -0.4597 -0.0224 0.2078 16987TIP3 H1 5584 1.774 8.131 11.472 0.2811 1.0408 0.3096 16987TIP3 H2 5585 1.708 8.267 11.480 -0.4138 0.6312 1.9848 16988TIP3 OH2 5586 0.106 8.593 9.632 0.3692 -0.0213 -0.4864 16988TIP3 H1 5587 0.166 8.525 9.599 -0.9100 -1.3693 -0.1419 16988TIP3 H2 5588 0.033 8.592 9.570 -1.2625 -1.4031 1.3524 16989TIP3 OH2 5589 7.764 9.484 10.880 -0.0238 0.1965 -0.1144 16989TIP3 H1 5590 7.718 9.558 10.838 1.3114 -0.1150 -2.2946 16989TIP3 H2 5591 7.806 9.438 10.807 0.7590 -1.6257 1.4118 16990TIP3 OH2 5592 3.036 0.605 14.861 -0.6110 -0.2753 -0.2811 16990TIP3 H1 5593 3.119 0.561 14.843 -0.6766 -0.7371 0.5003 16990TIP3 H2 5594 2.978 0.575 14.791 0.1696 0.9278 -1.4983 16991TIP3 OH2 5595 4.741 0.016 14.289 1.0163 0.2284 0.5468 16991TIP3 H1 5596 4.677 0.012 14.360 1.1350 0.7454 0.6867 16991TIP3 H2 5597 4.693 0.053 14.215 1.5361 2.1603 1.1121 16992TIP3 OH2 5598 2.300 3.741 8.565 -0.2647 0.1273 -0.1349 16992TIP3 H1 5599 2.258 3.805 8.623 1.3719 2.4310 -1.3325 16992TIP3 H2 5600 2.229 3.711 8.509 -1.4103 -0.4116 1.5211 16993TIP3 OH2 5601 1.735 5.727 7.804 -0.3134 0.1503 0.0681 16993TIP3 H1 5602 1.723 5.800 7.742 -0.5340 0.2034 0.1694 16993TIP3 H2 5603 1.799 5.670 7.763 -1.3669 -0.4501 -0.7955 16994TIP3 OH2 5604 1.255 7.686 9.968 -0.1707 0.2892 0.7441 16994TIP3 H1 5605 1.205 7.606 9.980 0.4110 -0.0104 1.2256 16994TIP3 H2 5606 1.266 7.693 9.873 -1.3695 0.5291 0.6121 16995TIP3 OH2 5607 0.872 8.743 10.525 0.4881 0.6481 0.1031 16995TIP3 H1 5608 0.942 8.748 10.591 0.1894 -0.0569 0.4930 16995TIP3 H2 5609 0.865 8.832 10.490 2.4268 0.4817 -0.8463 16996TIP3 OH2 5610 6.891 9.121 7.788 -0.6021 0.2329 0.3956 16996TIP3 H1 5611 6.876 9.100 7.881 -0.7764 -1.0590 0.0884 16996TIP3 H2 5612 6.822 9.074 7.741 0.1829 -0.0563 -0.4869 16997TIP3 OH2 5613 9.220 8.327 13.198 -0.2891 0.4186 0.5756 16997TIP3 H1 5614 9.246 8.300 13.110 -0.2357 -0.0249 0.7209 16997TIP3 H2 5615 9.198 8.245 13.242 0.5939 0.5403 1.2727 16998TIP3 OH2 5616 9.729 0.512 8.481 -0.2729 -0.2702 0.4210 16998TIP3 H1 5617 9.816 0.485 8.452 0.2051 1.6565 -0.0659 16998TIP3 H2 5618 9.743 0.597 8.523 -1.8328 -0.2327 0.9280 16999TIP3 OH2 5619 6.140 10.345 21.400 0.0498 0.2611 0.6702 16999TIP3 H1 5620 6.163 10.308 21.315 1.4694 0.9650 0.7276 16999TIP3 H2 5621 6.091 10.275 21.444 0.6649 -0.6796 -0.1073 17000TIP3 OH2 5622 1.967 3.898 10.401 -0.5790 -0.3023 0.7788 17000TIP3 H1 5623 1.952 3.829 10.466 -0.2576 0.4561 1.6902 17000TIP3 H2 5624 1.974 3.978 10.453 -1.2730 0.4720 -0.2833 17001TIP3 OH2 5625 7.676 11.480 7.082 -0.1539 -0.3389 0.0762 17001TIP3 H1 5626 7.583 11.464 7.064 -0.3927 1.1505 -0.1266 17001TIP3 H2 5627 7.678 11.559 7.136 1.0239 0.0364 -0.4717 17002TIP3 OH2 5628 10.073 3.883 7.819 0.6991 -0.1484 0.5970 17002TIP3 H1 5629 10.077 3.817 7.750 -1.1622 1.7000 -1.4083 17002TIP3 H2 5630 10.136 3.949 7.793 -0.6088 0.9651 0.1393 17003TIP3 OH2 5631 0.536 6.773 13.347 0.1771 -0.0975 -0.7554 17003TIP3 H1 5632 0.445 6.744 13.342 0.4865 -1.5695 0.8619 17003TIP3 H2 5633 0.531 6.867 13.361 -1.0977 -0.1261 -0.8822 17004TIP3 OH2 5634 9.494 11.478 2.124 0.4687 0.1666 -0.0304 17004TIP3 H1 5635 9.424 11.447 2.182 1.5414 -0.0950 1.1558 17004TIP3 H2 5636 9.456 11.470 2.036 -0.7168 -0.7116 0.5179 17005TIP3 OH2 5637 0.723 11.077 8.090 0.0362 -0.3176 -0.2174 17005TIP3 H1 5638 0.677 11.067 8.006 -0.7140 1.1214 -0.0072 17005TIP3 H2 5639 0.658 11.055 8.156 0.0513 0.3852 0.0412 17006TIP3 OH2 5640 11.246 0.588 9.908 0.3108 0.2972 0.1164 17006TIP3 H1 5641 11.185 0.517 9.887 0.0772 1.0260 -1.8068 17006TIP3 H2 5642 11.325 0.543 9.939 -0.0713 -0.7670 -0.4158 17007TIP3 OH2 5643 0.455 10.756 14.506 -0.1716 0.2034 0.3483 17007TIP3 H1 5644 0.544 10.779 14.478 0.1500 -0.3324 0.9070 17007TIP3 H2 5645 0.424 10.834 14.552 0.1570 0.2542 0.4875 17008TIP3 OH2 5646 5.424 3.160 13.107 0.2319 0.1360 0.3558 17008TIP3 H1 5647 5.414 3.252 13.130 -0.7252 0.2757 -0.5641 17008TIP3 H2 5648 5.425 3.159 13.012 1.7956 -0.6661 0.3463 17009TIP3 OH2 5649 7.425 6.960 12.450 -0.3083 -0.2604 -0.0654 17009TIP3 H1 5650 7.466 6.936 12.367 -0.1047 0.2580 -0.1203 17009TIP3 H2 5651 7.390 7.048 12.435 -2.4287 -1.0955 -0.3578 17010TIP3 OH2 5652 8.080 1.370 12.867 -0.6780 0.5085 0.5551 17010TIP3 H1 5653 8.026 1.409 12.936 -0.4554 1.6623 0.1126 17010TIP3 H2 5654 8.166 1.359 12.907 -1.3449 -1.9290 1.4618 17011TIP3 OH2 5655 8.606 2.159 11.792 -0.2439 0.1130 -0.1650 17011TIP3 H1 5656 8.611 2.172 11.698 3.2771 -1.9950 -0.4642 17011TIP3 H2 5657 8.643 2.240 11.829 0.0798 0.2077 -0.6916 17012TIP3 OH2 5658 9.127 0.373 7.111 -0.4814 0.5654 0.0009 17012TIP3 H1 5659 9.126 0.433 7.185 2.2723 -1.1029 1.5603 17012TIP3 H2 5660 9.053 0.314 7.127 0.2738 0.0089 1.7148 17013TIP3 OH2 5661 4.333 4.242 10.208 0.0417 -0.7702 -0.5255 17013TIP3 H1 5662 4.367 4.327 10.236 -0.5665 -0.2463 -1.3237 17013TIP3 H2 5663 4.275 4.263 10.135 -0.0044 -1.8942 -0.8238 17014TIP3 OH2 5664 1.353 8.851 10.769 0.2826 -0.5917 -0.1804 17014TIP3 H1 5665 1.443 8.835 10.799 0.5331 -0.9146 -1.0789 17014TIP3 H2 5666 1.343 8.946 10.773 1.4193 -0.3409 -2.1345 17015TIP3 OH2 5667 3.423 8.545 9.970 0.5410 -0.3489 0.6405 17015TIP3 H1 5668 3.354 8.607 9.947 0.3536 -0.0613 1.9421 17015TIP3 H2 5669 3.440 8.498 9.888 1.7145 2.3773 -0.8186 17016TIP3 OH2 5670 10.547 0.409 13.760 0.3813 0.0920 0.4190 17016TIP3 H1 5671 10.628 0.358 13.753 1.2103 1.0780 2.2050 17016TIP3 H2 5672 10.575 0.493 13.796 -1.1780 1.2391 -0.9147 17017TIP3 OH2 5673 2.595 6.852 8.008 -0.5514 -0.0539 0.2225 17017TIP3 H1 5674 2.680 6.815 7.983 -0.7956 -0.6553 0.2742 17017TIP3 H2 5675 2.544 6.777 8.038 -0.9312 0.3775 0.6738 17018TIP3 OH2 5676 0.695 11.402 10.528 0.5455 0.3988 0.0193 17018TIP3 H1 5677 0.737 11.487 10.545 0.3981 0.3762 0.5140 17018TIP3 H2 5678 0.767 11.339 10.529 0.7178 0.5732 -0.8151 17019TIP3 OH2 5679 4.320 7.539 10.544 0.1913 0.2332 -0.2145 17019TIP3 H1 5680 4.403 7.579 10.569 0.7201 0.4037 -2.0455 17019TIP3 H2 5681 4.345 7.460 10.495 -0.6020 1.1843 -2.2843 17020TIP3 OH2 5682 8.044 0.354 10.208 -0.0779 -0.3853 0.7402 17020TIP3 H1 5683 8.032 0.415 10.281 2.7457 1.8273 -0.4312 17020TIP3 H2 5684 8.076 0.273 10.249 -0.8639 -0.0403 2.1049 17021TIP3 OH2 5685 5.390 0.652 10.115 -0.3129 -0.0427 0.4916 17021TIP3 H1 5686 5.307 0.624 10.154 -0.1772 -0.5426 0.4349 17021TIP3 H2 5687 5.370 0.667 10.023 -0.4435 0.2978 0.5753 17022TIP3 OH2 5688 6.714 6.487 12.805 0.2006 0.7212 0.2040 17022TIP3 H1 5689 6.799 6.476 12.765 0.2314 -1.3091 0.7288 17022TIP3 H2 5690 6.730 6.545 12.880 1.1399 0.2810 0.3555 17023TIP3 OH2 5691 11.371 11.582 10.142 -0.1151 -0.0236 0.1972 17023TIP3 H1 5692 11.440 11.641 10.112 -0.3899 0.3928 0.3821 17023TIP3 H2 5693 11.418 11.504 10.172 0.5189 1.1771 2.6017 17024TIP3 OH2 5694 9.945 3.562 8.537 -0.5034 0.5946 -0.1340 17024TIP3 H1 5695 9.900 3.644 8.521 1.6577 1.4680 -2.4394 17024TIP3 H2 5696 9.916 3.534 8.623 -1.6806 3.5141 0.5100 17025TIP3 OH2 5697 9.805 3.448 13.022 -0.2052 -0.5367 0.1388 17025TIP3 H1 5698 9.745 3.511 13.062 -1.3906 0.5805 -3.0631 17025TIP3 H2 5699 9.891 3.489 13.029 -0.8541 1.1784 -1.2220 17026TIP3 OH2 5700 6.979 2.356 14.660 1.1017 -0.6359 -0.0512 17026TIP3 H1 5701 7.066 2.379 14.692 1.1503 -0.2398 -0.4609 17026TIP3 H2 5702 6.929 2.337 14.740 0.7633 1.9185 0.4292 17027TIP3 OH2 5703 0.087 10.932 8.064 -0.4319 0.1746 0.8482 17027TIP3 H1 5704 0.009 10.877 8.077 -1.1178 0.5765 -1.1277 17027TIP3 H2 5705 0.078 10.964 7.974 1.7556 0.6893 0.7639 17028TIP3 OH2 5706 2.836 4.917 11.533 0.1865 -0.3165 -0.0166 17028TIP3 H1 5707 2.909 4.861 11.559 0.8977 0.2416 -0.7781 17028TIP3 H2 5708 2.837 4.989 11.597 0.4856 -0.1645 -0.1889 17029TIP3 OH2 5709 8.388 8.082 10.910 -0.3419 0.4216 0.2977 17029TIP3 H1 5710 8.360 7.994 10.886 -1.4225 0.9159 -0.3477 17029TIP3 H2 5711 8.477 8.071 10.945 -0.1166 -0.7972 -0.6010 17030TIP3 OH2 5712 11.352 9.996 12.199 0.2398 -0.5752 1.0197 17030TIP3 H1 5713 11.439 9.964 12.177 0.3143 0.5562 -0.4971 17030TIP3 H2 5714 11.324 10.045 12.121 -1.6401 -0.6860 1.5763 17031TIP3 OH2 5715 5.218 5.676 9.414 -0.0104 0.1894 -0.5679 17031TIP3 H1 5716 5.175 5.731 9.479 0.1499 0.1653 -0.4410 17031TIP3 H2 5717 5.216 5.588 9.451 1.5636 0.4320 0.1767 17032TIP3 OH2 5718 9.303 7.521 9.916 0.0515 -0.0570 0.0377 17032TIP3 H1 5719 9.276 7.467 9.842 1.3618 0.0083 -0.4996 17032TIP3 H2 5720 9.365 7.584 9.879 -2.2086 2.5784 0.4078 17033TIP3 OH2 5721 4.812 7.838 13.832 0.3351 -0.0981 0.3356 17033TIP3 H1 5722 4.745 7.892 13.874 -1.6726 -1.5461 -0.8399 17033TIP3 H2 5723 4.877 7.900 13.800 -2.2240 1.7777 -1.6046 17034TIP3 OH2 5724 6.695 7.029 13.849 0.3928 0.1756 -0.0665 17034TIP3 H1 5725 6.636 7.015 13.774 -1.2272 1.4645 0.9120 17034TIP3 H2 5726 6.708 7.123 13.852 1.6475 0.0058 0.4220 17035TIP3 OH2 5727 10.818 6.556 13.420 -0.1315 0.0175 -0.1781 17035TIP3 H1 5728 10.866 6.481 13.456 1.9395 1.2747 -0.1713 17035TIP3 H2 5729 10.824 6.623 13.488 -3.1855 -0.1850 0.4280 17036TIP3 OH2 5730 1.483 8.789 8.772 -0.1263 0.1140 0.2331 17036TIP3 H1 5731 1.474 8.872 8.819 0.4599 0.2375 0.1381 17036TIP3 H2 5732 1.571 8.792 8.734 -0.4257 -0.1742 -0.5117 17037TIP3 OH2 5733 5.060 4.574 12.262 -0.9398 0.2757 -0.1651 17037TIP3 H1 5734 5.153 4.563 12.285 -0.8992 0.8489 -0.0629 17037TIP3 H2 5735 5.062 4.622 12.179 -1.0955 -1.4417 -1.2159 17038TIP3 OH2 5736 8.276 0.117 13.529 -0.0553 -0.0313 0.4796 17038TIP3 H1 5737 8.344 0.069 13.481 2.4353 2.9752 0.7322 17038TIP3 H2 5738 8.291 0.094 13.621 -0.8926 -1.0979 0.3658 17039TIP3 OH2 5739 9.186 0.551 13.090 0.3173 0.1556 0.2788 17039TIP3 H1 5740 9.201 0.591 13.175 0.3566 1.7391 -0.4226 17039TIP3 H2 5741 9.271 0.520 13.062 0.6568 1.2001 0.0937 17040TIP3 OH2 5742 0.481 10.546 12.289 0.0401 -0.0968 -0.6095 17040TIP3 H1 5743 0.498 10.577 12.200 0.9671 -0.3683 -0.5386 17040TIP3 H2 5744 0.567 10.518 12.322 0.2697 2.3899 1.2895 17041TIP3 OH2 5745 2.551 4.229 11.064 0.0291 -0.3875 0.0390 17041TIP3 H1 5746 2.502 4.155 11.102 -1.1301 -0.1018 -0.8346 17041TIP3 H2 5747 2.511 4.307 11.104 -0.8115 -0.1149 -1.2831 17042TIP3 OH2 5748 2.460 0.402 10.067 -0.2733 0.6117 0.2826 17042TIP3 H1 5749 2.399 0.390 9.995 0.9422 0.3242 -0.7505 17042TIP3 H2 5750 2.435 0.336 10.132 -0.6555 0.0688 -0.4031 17043TIP3 OH2 5751 0.983 8.095 8.092 -1.2301 0.5017 -0.2320 17043TIP3 H1 5752 1.011 8.031 8.026 0.5299 1.3506 -0.3387 17043TIP3 H2 5753 1.013 8.058 8.175 -0.7668 0.8812 -0.2297 17044TIP3 OH2 5754 7.173 4.160 10.629 0.7606 -0.1395 0.3831 17044TIP3 H1 5755 7.128 4.194 10.551 0.8840 -0.0419 0.3543 17044TIP3 H2 5756 7.151 4.067 10.631 -0.3537 0.1198 0.9852 17045TIP3 OH2 5757 5.035 9.992 8.933 -0.2674 -0.7780 0.3251 17045TIP3 H1 5758 5.124 9.976 8.901 0.3002 1.7935 0.4239 17045TIP3 H2 5759 4.988 10.027 8.858 -0.6671 -0.4289 0.7309 17046TIP3 OH2 5760 9.602 2.255 7.993 0.0875 -0.4990 -0.0624 17046TIP3 H1 5761 9.593 2.350 8.007 1.0495 -0.4260 0.1566 17046TIP3 H2 5762 9.684 2.233 8.037 -0.7281 -1.6522 0.9328 17047TIP3 OH2 5763 5.484 4.068 14.582 1.0576 0.1799 -0.6874 17047TIP3 H1 5764 5.578 4.085 14.576 1.6062 -2.4485 -0.7287 17047TIP3 H2 5765 5.471 4.037 14.672 0.4466 -0.5963 -1.0399 17048TIP3 OH2 5766 7.975 8.469 11.134 -0.0474 -0.3724 0.0802 17048TIP3 H1 5767 7.944 8.497 11.219 -0.9773 1.4423 -0.8100 17048TIP3 H2 5768 7.906 8.413 11.100 0.2095 -0.8906 0.4024 17049TIP3 OH2 5769 6.989 5.701 12.526 0.5582 -0.0818 0.0645 17049TIP3 H1 5770 6.982 5.606 12.527 0.4235 -0.1327 2.9377 17049TIP3 H2 5771 6.950 5.729 12.608 -2.0642 2.7553 -1.9369 17050TIP3 OH2 5772 2.687 2.575 12.793 0.5657 -0.3589 -0.1340 17050TIP3 H1 5773 2.625 2.506 12.768 -0.0548 -0.1609 0.8218 17050TIP3 H2 5774 2.648 2.656 12.761 -0.3681 -0.0704 1.6294 17051TIP3 OH2 5775 9.681 6.802 8.789 0.5659 0.1886 0.2477 17051TIP3 H1 5776 9.641 6.790 8.703 -2.3890 -1.5035 1.7082 17051TIP3 H2 5777 9.742 6.729 8.797 -0.0137 -0.3282 0.0229 17052TIP3 OH2 5778 1.979 7.231 12.769 0.4872 -0.7652 0.1334 17052TIP3 H1 5779 1.964 7.280 12.851 2.4847 -0.0787 0.1396 17052TIP3 H2 5780 1.952 7.291 12.700 0.1220 -0.8130 0.2304 17053TIP3 OH2 5781 0.070 7.763 9.877 0.1172 0.4627 0.1348 17053TIP3 H1 5782 0.123 7.723 9.808 0.0285 1.9274 -0.8405 17053TIP3 H2 5783 -0.017 7.725 9.866 0.2932 0.1051 -0.0451 17054TIP3 OH2 5784 7.108 5.953 10.515 -0.4330 0.1189 -0.1916 17054TIP3 H1 5785 7.093 6.009 10.438 0.8811 -0.1740 -0.6765 17054TIP3 H2 5786 7.194 5.914 10.500 -0.0423 0.2379 1.5530 17055TIP3 OH2 5787 9.511 10.952 14.996 0.6920 -0.2719 -0.1091 17055TIP3 H1 5788 9.431 10.924 14.951 0.4169 -0.4935 0.5078 17055TIP3 H2 5789 9.566 10.873 14.998 0.6020 -0.3285 0.1576 17056TIP3 OH2 5790 5.859 9.763 9.081 0.4249 0.2521 0.0118 17056TIP3 H1 5791 5.880 9.701 9.150 0.2736 -0.3122 -0.4415 17056TIP3 H2 5792 5.808 9.831 9.125 -1.0933 -0.9389 0.1725 17057TIP3 OH2 5793 6.332 11.166 9.392 0.0809 -0.0182 0.3790 17057TIP3 H1 5794 6.263 11.116 9.436 -2.3596 -0.0091 -3.0347 17057TIP3 H2 5795 6.285 11.226 9.335 2.9768 1.4203 -0.6729 17058TIP3 OH2 5796 5.498 5.778 13.749 -0.0235 -0.2207 -0.2577 17058TIP3 H1 5797 5.482 5.684 13.742 -1.2830 0.0578 -1.7685 17058TIP3 H2 5798 5.417 5.813 13.787 -0.2300 0.4178 -1.2483 17059TIP3 OH2 5799 9.645 1.134 9.800 0.2698 0.0605 -0.1485 17059TIP3 H1 5800 9.734 1.099 9.802 -0.1695 -1.0950 1.5153 17059TIP3 H2 5801 9.605 1.100 9.880 -1.1455 1.9633 0.0096 17060TIP3 OH2 5802 7.575 0.342 7.270 -0.0902 0.5495 -0.4015 17060TIP3 H1 5803 7.667 0.367 7.266 -0.6649 3.1119 0.4214 17060TIP3 H2 5804 7.576 0.247 7.271 2.6226 0.5002 1.0619 17061TIP3 OH2 5805 11.153 6.091 7.684 -0.1139 0.3870 0.7280 17061TIP3 H1 5806 11.188 6.168 7.728 -2.0581 2.5914 -1.2738 17061TIP3 H2 5807 11.058 6.097 7.697 -0.3502 -1.3682 0.0614 17062TIP3 OH2 5808 8.536 5.527 8.404 -0.4676 -0.2423 0.3464 17062TIP3 H1 5809 8.452 5.573 8.401 -0.3313 0.0422 0.8465 17062TIP3 H2 5810 8.574 5.552 8.488 -0.7220 -1.8641 0.9809 17063TIP3 OH2 5811 0.135 9.210 13.337 0.4426 0.4674 -0.0689 17063TIP3 H1 5812 0.181 9.291 13.361 0.7937 -0.1148 1.3881 17063TIP3 H2 5813 0.182 9.178 13.260 -0.2053 2.0285 -1.1670 17064TIP3 OH2 5814 0.198 5.980 13.662 0.1574 0.2056 0.0619 17064TIP3 H1 5815 0.291 5.963 13.675 0.5435 1.5379 -0.7377 17064TIP3 H2 5816 0.168 6.011 13.748 0.3022 -0.7654 0.4767 17065TIP3 OH2 5817 2.807 8.168 12.870 -0.1453 0.5976 -0.5933 17065TIP3 H1 5818 2.846 8.254 12.861 -1.1331 0.9491 -1.7976 17065TIP3 H2 5819 2.728 8.171 12.816 -1.0668 -0.5409 0.6021 17066TIP3 OH2 5820 6.871 10.785 7.637 -0.1310 -0.3719 -0.1675 17066TIP3 H1 5821 6.920 10.864 7.614 -0.0588 0.6234 2.9986 17066TIP3 H2 5822 6.788 10.793 7.590 -0.4191 1.9938 0.6338 17067TIP3 OH2 5823 6.536 6.504 10.038 -0.1612 -0.1218 0.1637 17067TIP3 H1 5824 6.631 6.508 10.050 -0.2888 0.6261 1.0104 17067TIP3 H2 5825 6.501 6.566 10.101 -1.2644 -0.9228 0.3758 17068TIP3 OH2 5826 3.571 4.892 12.333 0.1990 0.4992 0.2908 17068TIP3 H1 5827 3.661 4.916 12.355 0.1202 1.2880 -0.2245 17068TIP3 H2 5828 3.569 4.889 12.237 -0.0928 -0.4346 0.3134 17069TIP3 OH2 5829 9.075 6.253 11.384 0.2991 0.6483 0.0398 17069TIP3 H1 5830 9.104 6.175 11.433 -0.4756 1.3602 1.7032 17069TIP3 H2 5831 9.134 6.257 11.309 0.3577 -1.5414 -0.0970 17070TIP3 OH2 5832 6.774 0.868 12.757 0.2664 -0.4681 0.4249 17070TIP3 H1 5833 6.724 0.934 12.709 1.6165 -1.4190 -2.5143 17070TIP3 H2 5834 6.753 0.785 12.715 2.5630 -1.1847 0.5477 17071TIP3 OH2 5835 6.281 4.454 12.589 -0.2831 -0.1036 -0.2175 17071TIP3 H1 5836 6.197 4.430 12.629 0.4203 -2.0135 0.2027 17071TIP3 H2 5837 6.332 4.491 12.660 0.0511 -1.0964 0.0597 17072TIP3 OH2 5838 0.304 2.580 11.875 -0.3720 -0.3500 -0.1231 17072TIP3 H1 5839 0.237 2.602 11.810 -0.9517 0.8603 0.8308 17072TIP3 H2 5840 0.261 2.518 11.934 0.0512 -1.2060 -0.7055 17073TIP3 OH2 5841 1.109 8.979 13.498 0.0198 -0.0359 -0.2229 17073TIP3 H1 5842 1.084 9.027 13.419 0.1489 1.3796 0.5623 17073TIP3 H2 5843 1.074 9.032 13.570 -2.9582 -2.8875 0.6758 17074TIP3 OH2 5844 11.323 10.206 10.883 -0.3815 -0.4389 0.9501 17074TIP3 H1 5845 11.323 10.260 10.804 0.9985 0.3945 1.4944 17074TIP3 H2 5846 11.264 10.252 10.943 -0.3985 -0.3722 0.8830 17075TIP3 OH2 5847 5.524 9.644 8.269 -0.0299 0.3423 -0.4262 17075TIP3 H1 5848 5.550 9.736 8.262 2.1981 -0.3294 -2.3813 17075TIP3 H2 5849 5.517 9.615 8.178 0.3980 -1.7022 0.1475 17076TIP3 OH2 5850 9.185 1.352 8.377 0.0948 0.1522 0.4755 17076TIP3 H1 5851 9.206 1.444 8.362 -0.6813 0.2319 -0.1696 17076TIP3 H2 5852 9.130 1.352 8.455 -0.1978 0.2732 0.2693 17077TIP3 OH2 5853 8.635 7.031 8.960 0.5686 0.2079 0.1933 17077TIP3 H1 5854 8.621 7.101 8.896 -1.0986 -0.0820 0.1755 17077TIP3 H2 5855 8.688 6.966 8.914 1.8338 1.2832 0.0930 17078TIP3 OH2 5856 10.350 9.090 12.229 -0.1845 -0.4480 -0.1713 17078TIP3 H1 5857 10.304 9.123 12.152 -1.6854 -0.5835 0.6362 17078TIP3 H2 5858 10.413 9.027 12.194 -1.4432 -1.1641 -1.2608 17079TIP3 OH2 5859 3.403 7.157 14.862 -0.0940 0.7179 -0.0444 17079TIP3 H1 5860 3.367 7.243 14.842 -0.5436 0.1640 -1.8929 17079TIP3 H2 5861 3.432 7.123 14.777 -2.2605 -1.9574 0.1211 17080TIP3 OH2 5862 8.217 -0.012 10.756 0.5351 0.2583 0.3801 17080TIP3 H1 5863 8.233 -0.055 10.840 -0.1396 -2.5545 -0.8260 17080TIP3 H2 5864 8.219 0.082 10.777 2.1774 -0.2641 3.1700 17081TIP3 OH2 5865 1.280 9.751 10.216 -0.4076 0.2002 -0.1404 17081TIP3 H1 5866 1.256 9.777 10.127 0.0079 -1.2822 -0.7190 17081TIP3 H2 5867 1.207 9.698 10.246 -0.5759 0.7539 0.4391 17082TIP3 OH2 5868 0.479 10.080 14.177 -0.0321 0.2077 0.0052 17082TIP3 H1 5869 0.548 10.014 14.179 -0.9778 -0.8322 -0.5711 17082TIP3 H2 5870 0.508 10.142 14.110 1.3393 0.9533 1.2403 17083TIP3 OH2 5871 8.199 1.270 9.347 -0.4735 -0.1747 0.0408 17083TIP3 H1 5872 8.185 1.191 9.295 0.1414 -0.6704 0.6183 17083TIP3 H2 5873 8.206 1.340 9.281 -0.6045 -0.6554 -0.4957 17084TIP3 OH2 5874 0.473 3.776 7.830 -0.6231 -0.1119 0.1435 17084TIP3 H1 5875 0.401 3.824 7.787 0.1697 0.6712 -0.3472 17084TIP3 H2 5876 0.550 3.830 7.814 0.3312 -1.6191 -0.5125 17085TIP3 OH2 5877 3.324 3.152 10.576 0.5689 -0.2934 -0.2288 17085TIP3 H1 5878 3.377 3.171 10.654 -2.9779 -0.7375 2.5985 17085TIP3 H2 5879 3.375 3.088 10.527 2.6916 -0.5767 2.1442 17086TIP3 OH2 5880 1.718 3.637 1.840 -0.5931 -0.2859 -0.5318 17086TIP3 H1 5881 1.701 3.601 1.927 -0.2647 1.4401 0.2925 17086TIP3 H2 5882 1.813 3.642 1.834 -0.5614 -1.7003 -1.5810 17087TIP3 OH2 5883 8.366 4.737 7.906 0.1829 -0.0266 0.2181 17087TIP3 H1 5884 8.308 4.786 7.848 1.6735 1.5709 -0.0216 17087TIP3 H2 5885 8.372 4.650 7.866 -1.4747 -0.0232 -0.1078 17088TIP3 OH2 5886 10.927 5.289 8.262 -0.4095 -0.5208 0.8970 17088TIP3 H1 5887 10.876 5.220 8.219 0.4023 -2.4238 2.8078 17088TIP3 H2 5888 10.898 5.287 8.353 0.3022 1.0579 1.1877 17089TIP3 OH2 5889 8.189 8.668 8.393 -0.5022 0.1179 0.4629 17089TIP3 H1 5890 8.284 8.679 8.405 -0.2188 -1.9718 0.3580 17089TIP3 H2 5891 8.154 8.664 8.482 -0.1380 -1.6541 0.5547 17090TIP3 OH2 5892 10.573 0.590 14.330 -0.4827 0.1458 -0.1497 17090TIP3 H1 5893 10.559 0.683 14.347 -0.3536 0.1521 -0.0748 17090TIP3 H2 5894 10.669 0.581 14.324 -0.5121 0.1110 -0.6787 17091TIP3 OH2 5895 8.180 10.320 1.350 -0.2900 -0.9132 -0.4626 17091TIP3 H1 5896 8.120 10.263 1.302 -1.3129 -0.0638 -0.2365 17091TIP3 H2 5897 8.143 10.408 1.341 0.7810 -0.3918 -0.0870 17092TIP3 OH2 5898 8.504 6.476 10.520 0.0743 0.4282 0.4730 17092TIP3 H1 5899 8.485 6.498 10.611 1.9521 0.0603 0.9972 17092TIP3 H2 5900 8.589 6.516 10.503 0.9859 -1.6512 -0.2626 17093TIP3 OH2 5901 10.576 3.922 8.291 -0.1737 0.1164 0.3759 17093TIP3 H1 5902 10.622 3.981 8.232 -0.7472 -0.2762 -0.4756 17093TIP3 H2 5903 10.483 3.942 8.278 -0.2909 0.6834 1.8444 17094TIP3 OH2 5904 5.249 0.015 9.098 0.4257 0.3034 -0.7347 17094TIP3 H1 5905 5.260 0.107 9.123 -0.9126 0.5481 -0.9562 17094TIP3 H2 5906 5.291 0.008 9.012 3.1421 -0.0337 0.5117 17095TIP3 OH2 5907 10.472 6.019 15.095 -0.0340 -1.0306 -0.4763 17095TIP3 H1 5908 10.487 6.113 15.099 -0.7724 -0.7476 -2.8437 17095TIP3 H2 5909 10.484 5.989 15.185 1.8564 1.0450 0.0653 17096TIP3 OH2 5910 11.118 8.916 11.555 -0.0299 0.1991 0.2346 17096TIP3 H1 5911 11.057 8.990 11.546 -0.3955 -0.0788 0.3883 17096TIP3 H2 5912 11.070 8.842 11.519 0.5280 0.1341 -0.3824 17097TIP3 OH2 5913 8.018 10.199 9.883 0.5356 0.0699 -0.1815 17097TIP3 H1 5914 7.959 10.246 9.942 -0.3382 -0.8026 -0.3333 17097TIP3 H2 5915 8.102 10.198 9.929 0.7367 2.1922 -0.3872 17098TIP3 OH2 5916 10.295 5.676 12.210 0.6311 0.6320 -0.4634 17098TIP3 H1 5917 10.217 5.681 12.155 0.2841 -0.3193 -0.0769 17098TIP3 H2 5918 10.351 5.613 12.165 0.6263 0.3480 -0.0765 17099TIP3 OH2 5919 5.973 3.618 13.378 0.4512 0.1616 0.0231 17099TIP3 H1 5920 5.880 3.641 13.385 0.4818 0.3903 -0.2899 17099TIP3 H2 5921 6.012 3.652 13.458 0.3203 0.3429 0.0123 17100TIP3 OH2 5922 7.991 10.786 10.997 0.4556 -0.0571 -0.4711 17100TIP3 H1 5923 8.087 10.789 10.999 0.4399 1.8701 -0.6879 17100TIP3 H2 5924 7.969 10.703 11.039 2.2275 -0.9378 -1.1647 17101TIP3 OH2 5925 4.697 7.959 13.277 -0.2096 0.5585 -0.0491 17101TIP3 H1 5926 4.718 7.913 13.358 -0.3347 0.8089 0.1269 17101TIP3 H2 5927 4.603 7.947 13.266 -0.3801 1.3843 0.3880 17102TIP3 OH2 5928 5.773 9.371 13.215 -0.0135 0.4821 0.7973 17102TIP3 H1 5929 5.750 9.284 13.248 -0.3797 0.8944 1.6425 17102TIP3 H2 5930 5.869 9.370 13.211 -0.0468 -0.4603 -0.6089 17103TIP3 OH2 5931 11.523 4.556 9.327 -0.0738 0.3001 -0.1991 17103TIP3 H1 5932 11.544 4.639 9.369 0.5377 1.4342 -2.5762 17103TIP3 H2 5933 11.459 4.578 9.260 0.8824 -0.9206 -1.5810 17104TIP3 OH2 5934 1.141 8.072 8.985 -0.2398 0.4445 0.0456 17104TIP3 H1 5935 1.046 8.063 8.998 -0.1899 1.1255 1.0071 17104TIP3 H2 5936 1.150 8.099 8.893 -0.9921 0.5398 -0.0061 17105TIP3 OH2 5937 7.641 3.563 9.315 0.3721 -0.0343 -0.0021 17105TIP3 H1 5938 7.584 3.635 9.289 -1.8230 -1.6819 0.0151 17105TIP3 H2 5939 7.651 3.574 9.410 0.1165 0.2871 -0.0097 17106TIP3 OH2 5940 1.965 2.932 14.097 0.5477 -0.5523 0.4921 17106TIP3 H1 5941 1.907 2.950 14.024 1.1976 -0.5753 -0.0347 17106TIP3 H2 5942 1.981 3.017 14.138 -2.8755 -0.9159 3.0117 17107TIP3 OH2 5943 1.530 3.058 12.140 0.7091 -0.2290 -0.0917 17107TIP3 H1 5944 1.530 2.962 12.132 1.7065 -0.2289 -0.1890 17107TIP3 H2 5945 1.441 3.079 12.168 0.4031 -1.1647 -0.3030 17108TIP3 OH2 5946 6.054 0.168 12.897 0.0344 -0.2138 -0.2412 17108TIP3 H1 5947 6.051 0.079 12.860 -0.8014 -0.7879 1.1310 17108TIP3 H2 5948 5.987 0.168 12.965 2.3983 0.3279 2.2446 17109TIP3 OH2 5949 8.799 1.071 10.420 0.1058 -0.4331 -0.7242 17109TIP3 H1 5950 8.826 1.044 10.508 -0.6818 0.8907 -0.0509 17109TIP3 H2 5951 8.879 1.102 10.379 -0.0028 1.9299 0.6739 17110TIP3 OH2 5952 10.401 4.132 13.392 -0.5006 0.4818 0.1272 17110TIP3 H1 5953 10.426 4.078 13.317 0.8365 1.0054 0.1656 17110TIP3 H2 5954 10.336 4.193 13.357 -0.4398 0.2278 -0.4301 17111TIP3 OH2 5955 4.406 9.695 11.562 0.4128 -0.0740 0.0847 17111TIP3 H1 5956 4.395 9.604 11.589 2.0575 -0.8572 -1.6599 17111TIP3 H2 5957 4.440 9.739 11.641 -1.4646 -0.6368 1.2876 17112TIP3 OH2 5958 3.146 8.998 8.957 -0.2929 0.0186 0.2358 17112TIP3 H1 5959 3.200 8.920 8.949 -0.4446 -0.0978 0.3492 17112TIP3 H2 5960 3.109 9.010 8.869 0.3773 0.4346 0.0039 17113TIP3 OH2 5961 4.978 3.646 9.855 -0.2086 0.1398 0.2544 17113TIP3 H1 5962 4.920 3.721 9.839 -0.5720 -0.0818 0.5152 17113TIP3 H2 5963 4.978 3.598 9.772 0.0516 0.4413 0.0758 17114TIP3 OH2 5964 11.104 5.758 8.086 0.1670 0.0626 -0.7662 17114TIP3 H1 5965 11.111 5.778 8.179 -0.6148 -0.7783 -0.5177 17114TIP3 H2 5966 11.027 5.806 8.057 0.5806 0.5675 -1.0647 17115TIP3 OH2 5967 8.891 7.166 8.652 -0.4166 -0.5410 0.5312 17115TIP3 H1 5968 8.916 7.143 8.562 -0.7612 -1.0550 0.5604 17115TIP3 H2 5969 8.796 7.172 8.649 -0.3660 0.4672 0.6364 17116TIP3 OH2 5970 8.763 9.812 11.160 0.4547 0.5198 -0.0456 17116TIP3 H1 5971 8.772 9.905 11.140 0.7951 0.4868 -0.0532 17116TIP3 H2 5972 8.840 9.791 11.212 0.3487 0.2567 0.0072 17117TIP3 OH2 5973 9.942 2.565 8.319 0.1407 -0.0125 -0.0670 17117TIP3 H1 5974 9.968 2.493 8.378 -0.7247 -0.5120 -0.2782 17117TIP3 H2 5975 10.024 2.607 8.296 0.5124 0.2224 1.5301 17118TIP3 OH2 5976 0.112 7.288 11.638 0.1673 0.0554 -0.2785 17118TIP3 H1 5977 0.057 7.292 11.560 0.1398 0.5681 -0.2351 17118TIP3 H2 5978 0.094 7.201 11.675 2.4949 -1.5119 -2.5091 17119TIP3 OH2 5979 2.535 3.086 14.533 0.5037 -0.9309 0.0478 17119TIP3 H1 5980 2.463 3.023 14.545 -0.4680 -0.0581 -1.0304 17119TIP3 H2 5981 2.507 3.163 14.583 0.6197 -0.5450 -0.4762 17120TIP3 OH2 5982 10.265 2.029 10.198 0.4411 -0.2121 0.6891 17120TIP3 H1 5983 10.309 2.002 10.118 -1.7420 0.4098 -0.8149 17120TIP3 H2 5984 10.289 2.121 10.209 2.8780 -0.9518 2.3329 17121TIP3 OH2 5985 0.112 8.356 14.346 0.4086 0.0245 -0.1627 17121TIP3 H1 5986 0.185 8.410 14.377 -0.1058 0.7314 -0.1671 17121TIP3 H2 5987 0.048 8.359 14.416 0.2790 -0.4090 -0.2560 17122TIP3 OH2 5988 5.995 1.645 13.263 -0.2679 0.3658 0.1225 17122TIP3 H1 5989 6.082 1.606 13.276 1.0728 2.4549 -1.7701 17122TIP3 H2 5990 5.991 1.716 13.327 -1.3330 -0.7567 1.3460 17123TIP3 OH2 5991 5.432 3.183 8.586 -0.2055 0.4321 -0.0168 17123TIP3 H1 5992 5.393 3.177 8.499 -0.3963 -1.8817 0.1592 17123TIP3 H2 5993 5.358 3.183 8.646 -0.2280 -4.1801 0.3287 17124TIP3 OH2 5994 9.262 7.442 10.796 -0.0606 0.2134 -0.3505 17124TIP3 H1 5995 9.280 7.421 10.887 0.6084 0.5507 -0.4021 17124TIP3 H2 5996 9.167 7.435 10.788 -0.0298 -0.8546 0.1116 17125TIP3 OH2 5997 4.329 5.826 9.314 0.1507 -0.4272 0.0319 17125TIP3 H1 5998 4.415 5.858 9.343 -0.7027 0.9737 1.1537 17125TIP3 H2 5999 4.335 5.731 9.322 1.9153 -0.4406 -0.8833 17126TIP3 OH2 6000 2.639 3.708 8.928 -0.2369 -0.1143 -0.1802 17126TIP3 H1 6001 2.618 3.793 8.966 0.5557 -0.0474 0.1260 17126TIP3 H2 6002 2.609 3.714 8.837 -0.0942 0.5239 -0.1885 17127TIP3 OH2 6003 3.178 9.078 9.461 0.2625 0.0141 -0.2463 17127TIP3 H1 6004 3.175 9.077 9.366 -3.1950 -2.3387 -0.2686 17127TIP3 H2 6005 3.212 8.992 9.485 0.6645 0.4142 0.7047 17128TIP3 OH2 6006 7.716 5.653 8.120 -0.2234 -0.0380 -0.2041 17128TIP3 H1 6007 7.630 5.619 8.095 0.4826 -0.3436 -2.4392 17128TIP3 H2 6008 7.778 5.593 8.079 1.1241 -0.6087 2.4667 17129TIP3 OH2 6009 6.489 10.127 13.402 -0.0820 0.0580 0.3093 17129TIP3 H1 6010 6.585 10.122 13.404 0.1018 -0.8189 -3.3242 17129TIP3 H2 6011 6.460 10.037 13.414 -0.3436 0.0827 -0.1100 17130TIP3 OH2 6012 10.861 8.000 14.767 -0.6802 -0.5274 -0.0582 17130TIP3 H1 6013 10.950 7.988 14.801 -0.9488 -1.5619 0.3302 17130TIP3 H2 6014 10.806 8.009 14.845 -1.1245 -1.5453 -0.2330 17131TIP3 OH2 6015 9.715 0.294 10.821 0.0083 -0.2148 -0.2941 17131TIP3 H1 6016 9.732 0.238 10.897 0.0062 -0.3776 -0.4128 17131TIP3 H2 6017 9.642 0.251 10.776 0.2471 -0.3162 -0.5858 17132TIP3 OH2 6018 4.262 0.386 11.357 -0.1252 1.0607 0.2128 17132TIP3 H1 6019 4.319 0.461 11.374 0.0573 1.2975 -1.3101 17132TIP3 H2 6020 4.232 0.398 11.267 -1.2909 0.0814 0.4361 17133TIP3 OH2 6021 8.413 5.211 10.768 -0.1721 -0.5853 -0.1918 17133TIP3 H1 6022 8.434 5.300 10.740 -0.4788 -0.9214 -1.5286 17133TIP3 H2 6023 8.498 5.173 10.790 0.0190 -0.1481 -0.1563 17134TIP3 OH2 6024 7.034 9.066 12.016 1.0378 0.1503 0.0779 17134TIP3 H1 6025 6.983 9.000 12.064 2.0530 0.0269 1.0143 17134TIP3 H2 6026 7.045 9.028 11.929 -0.6154 0.2627 -0.2092 17135TIP3 OH2 6027 2.004 4.284 9.732 0.0968 -0.3015 -0.0112 17135TIP3 H1 6028 1.929 4.298 9.790 -0.2837 -0.0571 -0.5585 17135TIP3 H2 6029 2.007 4.189 9.719 -0.9996 -0.2037 -1.1307 17136TIP3 OH2 6030 7.590 4.344 11.280 -0.0648 0.5169 -0.0298 17136TIP3 H1 6031 7.660 4.292 11.319 0.0855 0.0688 -0.8846 17136TIP3 H2 6032 7.633 4.394 11.211 -0.4853 0.6491 -0.1975 17137TIP3 OH2 6033 1.184 1.371 10.209 -0.7432 0.2527 -0.0133 17137TIP3 H1 6034 1.161 1.446 10.154 0.2923 1.9971 1.8099 17137TIP3 H2 6035 1.271 1.344 10.178 -1.6171 -1.0500 -1.4720 17138TIP3 OH2 6036 10.471 11.203 8.199 -0.1850 -0.4345 -0.3464 17138TIP3 H1 6037 10.510 11.216 8.113 -2.9381 -0.4461 -1.6917 17138TIP3 H2 6038 10.418 11.282 8.214 -0.7970 -1.0248 0.7122 17139TIP3 OH2 6039 9.586 10.389 9.952 0.1470 -0.0710 -0.0263 17139TIP3 H1 6040 9.634 10.335 9.890 -0.0851 -0.0660 -0.2127 17139TIP3 H2 6041 9.495 10.387 9.920 -0.0355 -0.3462 0.5093 17140TIP3 OH2 6042 10.778 5.359 13.788 0.2222 -0.3328 0.3386 17140TIP3 H1 6043 10.813 5.443 13.757 2.2575 -1.9787 -2.1904 17140TIP3 H2 6044 10.707 5.339 13.728 -2.0849 0.6508 2.5142 17141TIP3 OH2 6045 8.045 3.496 14.214 -0.4391 -0.6255 -0.5509 17141TIP3 H1 6046 8.098 3.433 14.262 -2.1792 -1.0177 0.9696 17141TIP3 H2 6047 8.104 3.570 14.199 0.6746 -1.2229 0.6627 17142TIP3 OH2 6048 10.164 1.658 12.304 0.3465 0.4489 0.1699 17142TIP3 H1 6049 10.249 1.643 12.263 -0.9154 -0.4646 -2.3074 17142TIP3 H2 6050 10.135 1.742 12.270 -0.5341 -0.1129 -0.5110 17143TIP3 OH2 6051 10.050 9.306 14.389 -0.8832 0.3377 -0.3110 17143TIP3 H1 6052 10.139 9.288 14.362 -0.5952 1.5382 -0.2177 17143TIP3 H2 6053 10.023 9.382 14.337 -1.4389 0.6874 0.4505 17144TIP3 OH2 6054 2.126 10.288 12.287 -0.0860 -0.5046 -0.0024 17144TIP3 H1 6055 2.132 10.194 12.301 1.8354 -0.5260 -0.6518 17144TIP3 H2 6056 2.211 10.322 12.317 -1.6604 1.4066 2.7785 17145TIP3 OH2 6057 6.638 0.760 8.268 0.0483 0.6864 0.1046 17145TIP3 H1 6058 6.691 0.752 8.188 0.9284 1.1115 0.6287 17145TIP3 H2 6059 6.632 0.671 8.302 0.8140 0.6934 0.2734 17146TIP3 OH2 6060 5.027 0.078 13.647 0.6334 -0.5161 -0.3191 17146TIP3 H1 6061 5.024 0.173 13.634 -1.4014 -0.2992 1.2616 17146TIP3 H2 6062 5.078 0.066 13.727 -0.0912 -0.6294 0.1413 17147TIP3 OH2 6063 10.141 6.726 9.371 -0.4590 0.3774 -0.0739 17147TIP3 H1 6064 10.116 6.811 9.335 -1.5311 -0.4162 -1.2550 17147TIP3 H2 6065 10.195 6.686 9.303 0.7452 0.4160 0.8130 17148TIP3 OH2 6066 6.432 0.378 8.238 0.0014 0.2389 -0.2902 17148TIP3 H1 6067 6.370 0.427 8.185 0.6623 1.5791 0.1173 17148TIP3 H2 6068 6.444 0.295 8.192 -1.0231 0.5242 -1.0951 17149TIP3 OH2 6069 1.939 10.730 14.637 0.2399 0.1286 -0.0700 17149TIP3 H1 6070 1.891 10.666 14.585 0.6333 -0.6865 0.5496 17149TIP3 H2 6071 1.925 10.813 14.591 -2.2959 0.0715 0.4185 17150TIP3 OH2 6072 2.337 1.888 8.481 0.3746 -0.0290 0.0790 17150TIP3 H1 6073 2.430 1.909 8.470 0.2699 0.5438 0.2487 17150TIP3 H2 6074 2.336 1.795 8.504 0.8652 -0.1924 -0.5093 17151TIP3 OH2 6075 4.318 6.669 15.321 0.3057 0.1035 -0.4183 17151TIP3 H1 6076 4.311 6.748 15.374 0.7618 0.9472 -1.5917 17151TIP3 H2 6077 4.393 6.621 15.358 -0.6587 -0.3888 1.0250 17152TIP3 OH2 6078 1.980 7.129 12.405 0.0479 -0.6952 0.5326 17152TIP3 H1 6079 2.054 7.071 12.425 0.1273 -0.5913 0.5384 17152TIP3 H2 6080 1.988 7.200 12.468 1.1275 0.3913 -0.7798 17153TIP3 OH2 6081 5.501 7.428 11.717 0.3980 0.0416 -0.5928 17153TIP3 H1 6082 5.496 7.503 11.776 0.4503 -0.7176 0.4136 17153TIP3 H2 6083 5.435 7.367 11.751 -0.7531 0.2674 -2.3345 17154TIP3 OH2 6084 7.095 8.631 9.085 -0.3689 0.4462 0.4778 17154TIP3 H1 6085 7.101 8.722 9.116 -1.2694 0.3848 0.8622 17154TIP3 H2 6086 7.001 8.617 9.071 -0.0537 0.2937 -1.7769 17155TIP3 OH2 6087 3.613 2.251 13.552 -0.3165 -0.6700 -0.3160 17155TIP3 H1 6088 3.574 2.167 13.528 0.1076 -0.9951 0.1275 17155TIP3 H2 6089 3.692 2.228 13.600 -0.5357 -0.0241 0.3698 17156TIP3 OH2 6090 8.765 3.540 14.391 0.0306 0.0912 0.4976 17156TIP3 H1 6091 8.689 3.539 14.333 0.3562 2.1128 -0.0365 17156TIP3 H2 6092 8.728 3.537 14.479 -0.6094 -0.0223 0.2339 17157TIP3 OH2 6093 5.888 1.940 22.037 -0.3204 0.1231 -0.5878 17157TIP3 H1 6094 5.979 1.948 22.006 -0.1327 1.3273 0.1805 17157TIP3 H2 6095 5.896 1.903 22.124 -0.6907 -1.1396 -1.0722 17158TIP3 OH2 6096 5.085 5.737 4.457 0.5317 -0.0478 -0.2254 17158TIP3 H1 6097 5.173 5.739 4.495 1.1489 0.5577 -1.6079 17158TIP3 H2 6098 5.051 5.651 4.479 0.6618 0.4286 2.0517 17159TIP3 OH2 6099 1.026 4.663 3.424 0.2644 -0.0215 0.0567 17159TIP3 H1 6100 1.106 4.637 3.469 0.2298 0.6075 0.4982 17159TIP3 H2 6101 1.033 4.758 3.416 -0.7415 0.1204 0.6943 17160TIP3 OH2 6102 4.475 9.866 1.742 -0.6785 -0.1963 0.1630 17160TIP3 H1 6103 4.406 9.908 1.692 -0.7222 -0.5191 -0.0541 17160TIP3 H2 6104 4.435 9.851 1.828 -0.8444 -0.2809 0.0736 17161TIP3 OH2 6105 6.948 2.959 19.726 -0.0352 -0.5508 -0.6545 17161TIP3 H1 6106 6.910 2.992 19.645 0.0443 -0.0561 -0.4964 17161TIP3 H2 6107 6.897 2.881 19.748 0.2189 -0.9292 -1.4047 17162TIP3 OH2 6108 4.971 3.190 2.564 -0.3870 -0.1483 0.4216 17162TIP3 H1 6109 4.893 3.236 2.594 -0.6624 -1.2256 1.4040 17162TIP3 H2 6110 4.975 3.111 2.617 0.5987 -0.8069 -0.5762 17163TIP3 OH2 6111 2.947 7.963 0.754 0.2196 -0.2534 0.1456 17163TIP3 H1 6112 3.038 7.933 0.749 -0.1366 -1.2620 -0.6604 17163TIP3 H2 6113 2.904 7.919 0.681 -0.6734 1.1250 -0.1852 17164TIP3 OH2 6114 5.523 4.492 1.342 0.0501 -0.6449 0.1434 17164TIP3 H1 6115 5.449 4.493 1.402 -0.0734 -2.4591 0.0681 17164TIP3 H2 6116 5.589 4.546 1.385 -0.1695 -1.5807 1.7576 17165TIP3 OH2 6117 0.240 6.330 20.053 -0.0231 0.4995 0.4107 17165TIP3 H1 6118 0.194 6.270 20.112 0.2543 0.7504 0.8896 17165TIP3 H2 6119 0.328 6.293 20.045 -0.2028 0.1952 -0.2490 17166TIP3 OH2 6120 8.831 1.594 20.293 -0.2500 -0.0135 -0.8505 17166TIP3 H1 6121 8.909 1.648 20.277 -0.8802 0.5005 -2.3228 17166TIP3 H2 6122 8.864 1.504 20.294 0.1553 0.0381 -3.3721 17167TIP3 OH2 6123 10.264 2.209 3.848 0.1940 -0.4784 -0.3687 17167TIP3 H1 6124 10.300 2.129 3.810 -0.0837 -1.2018 0.8274 17167TIP3 H2 6125 10.254 2.268 3.774 -0.7074 -1.9601 -1.4964 17168TIP3 OH2 6126 5.481 4.648 1.029 -0.9474 -0.1258 -0.3645 17168TIP3 H1 6127 5.420 4.684 1.093 -0.2063 0.0381 0.2622 17168TIP3 H2 6128 5.536 4.588 1.079 1.5969 2.1645 -0.1471 17169TIP3 OH2 6129 0.382 1.707 0.585 0.6238 0.2005 0.6721 17169TIP3 H1 6130 0.343 1.620 0.574 -0.1330 0.7964 -1.9280 17169TIP3 H2 6131 0.395 1.739 0.496 1.3157 2.5827 1.5644 17170TIP3 OH2 6132 11.277 3.017 1.824 -0.1431 -0.1379 0.3394 17170TIP3 H1 6133 11.350 3.070 1.791 1.4807 -3.0668 -1.1677 17170TIP3 H2 6134 11.318 2.956 1.885 -1.9404 0.2438 2.0115 17171TIP3 OH2 6135 0.884 1.236 19.948 0.5578 -0.5870 -0.3349 17171TIP3 H1 6136 0.871 1.158 20.003 -1.5708 0.2301 0.4160 17171TIP3 H2 6137 0.910 1.304 20.009 -0.4235 -0.0124 -0.5490 17172TIP3 OH2 6138 11.592 1.976 18.920 -0.1845 -0.2847 0.0858 17172TIP3 H1 6139 11.612 2.063 18.884 -1.4682 0.3951 0.9452 17172TIP3 H2 6140 11.507 1.954 18.883 -0.1163 -0.9393 0.3116 17173TIP3 OH2 6141 10.256 10.499 2.249 0.2706 -0.0205 0.5450 17173TIP3 H1 6142 10.308 10.572 2.283 1.7866 -0.7236 -0.1669 17173TIP3 H2 6143 10.226 10.453 2.327 2.0484 -0.4821 1.0011 17174TIP3 OH2 6144 11.154 7.595 1.914 0.3984 0.7126 0.7130 17174TIP3 H1 6145 11.140 7.534 1.842 3.4496 0.6266 0.0493 17174TIP3 H2 6146 11.072 7.593 1.964 -0.7181 -1.5126 -1.0283 17175TIP3 OH2 6147 10.064 0.387 20.451 -0.1542 -0.6851 -0.2290 17175TIP3 H1 6148 10.134 0.453 20.455 0.9196 -1.7400 -1.0822 17175TIP3 H2 6149 9.988 0.435 20.418 0.1449 0.4743 0.6637 17176TIP3 OH2 6150 10.226 5.268 21.185 -0.2728 -0.0073 -0.1195 17176TIP3 H1 6151 10.165 5.327 21.142 -1.9949 -1.4047 0.2824 17176TIP3 H2 6152 10.294 5.325 21.221 -0.6866 1.4826 -1.6215 17177TIP3 OH2 6153 7.135 10.433 22.402 0.1959 0.2894 0.6647 17177TIP3 H1 6154 7.122 10.501 22.336 1.8000 -1.3008 -1.4185 17177TIP3 H2 6155 7.229 10.434 22.420 0.1915 -1.0897 0.9044 17178TIP3 OH2 6156 3.011 7.683 21.448 -0.0787 -0.3407 -0.8338 17178TIP3 H1 6157 3.034 7.765 21.404 -1.5787 0.5628 -0.0541 17178TIP3 H2 6158 3.001 7.708 21.540 -0.0162 -1.5278 -0.4947 17179TIP3 OH2 6159 1.955 9.745 2.133 0.2824 0.5718 -0.5090 17179TIP3 H1 6160 1.927 9.733 2.224 1.1270 2.4732 0.0513 17179TIP3 H2 6161 1.965 9.839 2.123 -1.5459 0.5927 -3.1385 17180TIP3 OH2 6162 5.088 1.589 0.500 0.4819 0.6365 0.5122 17180TIP3 H1 6163 5.040 1.661 0.459 -2.7495 -1.6416 -0.1192 17180TIP3 H2 6164 5.055 1.586 0.590 -2.7870 -2.3729 -0.5244 17181TIP3 OH2 6165 3.357 10.366 3.466 0.8423 0.5079 -0.2590 17181TIP3 H1 6166 3.362 10.291 3.524 1.6460 0.9170 0.2266 17181TIP3 H2 6167 3.360 10.329 3.378 0.0707 -0.0872 -0.0437 17182TIP3 OH2 6168 2.055 11.550 0.247 0.4052 0.4463 -0.0169 17182TIP3 H1 6169 2.064 11.638 0.210 -0.8017 0.7018 0.2536 17182TIP3 H2 6170 2.099 11.493 0.184 1.9808 1.3254 0.2366 17183TIP3 OH2 6171 8.551 0.949 21.423 -0.2341 -0.5597 -0.5317 17183TIP3 H1 6172 8.559 0.857 21.449 2.3074 -0.1628 0.3913 17183TIP3 H2 6173 8.500 0.990 21.493 1.1299 -0.7354 0.6077 17184TIP3 OH2 6174 0.977 10.856 21.684 -0.0961 0.2223 -0.0203 17184TIP3 H1 6175 0.999 10.895 21.769 0.0096 1.8161 -0.7407 17184TIP3 H2 6176 0.885 10.830 21.692 -0.3512 1.1874 0.3087 17185TIP3 OH2 6177 6.824 5.901 20.082 -0.3985 0.6649 -0.2919 17185TIP3 H1 6178 6.854 5.817 20.117 -2.2492 -0.2150 -0.6843 17185TIP3 H2 6179 6.741 5.880 20.038 0.5009 2.1900 -2.8873 17186TIP3 OH2 6180 3.258 4.498 1.435 -0.3725 -0.2360 -0.4014 17186TIP3 H1 6181 3.302 4.416 1.458 0.5432 0.1038 -0.8764 17186TIP3 H2 6182 3.253 4.546 1.517 -0.1835 -0.4276 -0.2755 17187TIP3 OH2 6183 11.130 3.181 20.062 0.2081 0.0413 0.0573 17187TIP3 H1 6184 11.071 3.106 20.073 1.6877 -1.1456 0.2823 17187TIP3 H2 6185 11.074 3.258 20.071 -1.2687 -1.0338 0.3626 17188TIP3 OH2 6186 6.605 0.970 2.250 0.1744 -0.1427 -0.3279 17188TIP3 H1 6187 6.523 1.019 2.248 0.8491 1.0073 -0.7657 17188TIP3 H2 6188 6.581 0.884 2.285 -0.9819 0.5918 0.7409 17189TIP3 OH2 6189 4.391 4.213 2.894 -0.1437 -0.3997 -0.3008 17189TIP3 H1 6190 4.401 4.235 2.801 -1.0936 -0.7936 -0.5123 17189TIP3 H2 6191 4.441 4.280 2.940 0.4686 -0.2944 -1.1053 17190TIP3 OH2 6192 1.148 7.847 18.977 0.5334 -0.0416 -0.7586 17190TIP3 H1 6193 1.205 7.781 18.937 -0.5822 -0.4456 -1.6956 17190TIP3 H2 6194 1.210 7.910 19.016 1.6186 -1.3336 -0.3010 17191TIP3 OH2 6195 8.700 1.273 0.803 -0.0132 0.2357 -0.4726 17191TIP3 H1 6196 8.710 1.179 0.787 1.0240 0.3400 -0.4710 17191TIP3 H2 6197 8.654 1.305 0.725 -0.4904 -0.2814 -0.4171 17192TIP3 OH2 6198 2.388 1.135 3.297 -0.4095 -0.5374 -0.3611 17192TIP3 H1 6199 2.418 1.197 3.364 -0.6607 -0.2874 -0.4801 17192TIP3 H2 6200 2.293 1.133 3.307 -0.4639 -0.3436 -0.8505 17193TIP3 OH2 6201 0.523 4.826 2.909 -0.0851 0.7099 0.0451 17193TIP3 H1 6202 0.584 4.762 2.872 -0.0079 -0.0495 1.4036 17193TIP3 H2 6203 0.552 4.836 3.000 0.0825 2.9232 -0.1979 17194TIP3 OH2 6204 3.342 1.368 2.361 0.0352 0.9050 0.5844 17194TIP3 H1 6205 3.389 1.450 2.353 1.9112 -0.2010 -0.3696 17194TIP3 H2 6206 3.302 1.354 2.275 1.4078 -0.1092 0.0740 17195TIP3 OH2 6207 7.321 7.652 0.833 0.4350 -0.0209 0.4164 17195TIP3 H1 6208 7.274 7.576 0.798 1.2963 -0.4098 0.0811 17195TIP3 H2 6209 7.344 7.704 0.756 -0.9616 1.0853 0.7064 17196TIP3 OH2 6210 7.840 3.163 2.852 -0.4856 0.0513 0.3820 17196TIP3 H1 6211 7.925 3.192 2.820 -0.6747 0.3265 0.1229 17196TIP3 H2 6212 7.784 3.161 2.774 -0.4669 -1.0770 0.3712 17197TIP3 OH2 6213 4.736 1.200 0.363 -0.1472 -0.2151 -0.1877 17197TIP3 H1 6214 4.651 1.244 0.366 -0.0314 -0.0379 1.3610 17197TIP3 H2 6215 4.767 1.214 0.274 -0.1424 2.8529 0.1668 17198TIP3 OH2 6216 4.641 1.736 21.693 0.2829 0.2479 -0.0374 17198TIP3 H1 6217 4.711 1.797 21.668 0.0587 0.0036 -1.3006 17198TIP3 H2 6218 4.572 1.793 21.728 1.7280 0.3813 2.8885 17199TIP3 OH2 6219 10.630 8.686 22.207 -0.0634 -0.0030 -0.0567 17199TIP3 H1 6220 10.666 8.774 22.217 0.0680 0.0724 -1.1041 17199TIP3 H2 6221 10.558 8.683 22.270 -1.5688 1.6936 -1.5783 17200TIP3 OH2 6222 4.183 7.273 3.385 -0.4247 -0.3267 0.5620 17200TIP3 H1 6223 4.145 7.314 3.307 0.2038 0.1202 0.4793 17200TIP3 H2 6224 4.133 7.193 3.398 -1.5922 0.4004 0.6359 17201TIP3 OH2 6225 2.739 10.554 21.082 0.6744 -0.6273 -0.0484 17201TIP3 H1 6226 2.777 10.623 21.137 0.0229 -0.3850 0.1097 17201TIP3 H2 6227 2.766 10.576 20.993 -1.4081 1.1760 -0.3283 17202TIP3 OH2 6228 6.560 1.851 19.991 -0.6218 0.0883 0.1588 17202TIP3 H1 6229 6.474 1.834 20.029 -0.0060 -1.6343 0.8356 17202TIP3 H2 6230 6.582 1.940 20.021 -3.3053 1.7808 -2.3002 17203TIP3 OH2 6231 8.043 0.069 1.699 -0.0481 0.0052 0.5067 17203TIP3 H1 6232 8.105 0.133 1.664 1.2360 -1.0500 0.7735 17203TIP3 H2 6233 7.993 0.038 1.623 1.8838 -1.3885 -0.2571 17204TIP3 OH2 6234 8.136 9.826 2.159 -0.0122 0.1687 -0.0836 17204TIP3 H1 6235 8.088 9.759 2.208 0.5200 -0.7525 -0.7798 17204TIP3 H2 6236 8.187 9.776 2.095 -0.1117 1.2850 -1.0607 17205TIP3 OH2 6237 10.164 0.879 2.336 -0.3773 0.7696 0.1192 17205TIP3 H1 6238 10.249 0.902 2.374 -0.1922 -0.9442 0.7902 17205TIP3 H2 6239 10.101 0.930 2.387 -0.1468 -1.5589 2.9596 17206TIP3 OH2 6240 9.348 7.230 3.159 -0.2472 -0.0556 -0.2843 17206TIP3 H1 6241 9.317 7.320 3.149 -1.1164 -0.3838 -0.6537 17206TIP3 H2 6242 9.270 7.176 3.143 -0.6264 -0.8120 3.2715 17207TIP3 OH2 6243 4.278 8.985 21.738 0.4889 0.0711 0.0419 17207TIP3 H1 6244 4.267 8.960 21.829 -2.1892 -0.5053 -0.3351 17207TIP3 H2 6245 4.211 9.053 21.723 1.9871 1.3799 -1.0922 17208TIP3 OH2 6246 8.314 4.752 20.485 -0.0630 0.4707 -0.2552 17208TIP3 H1 6247 8.391 4.809 20.487 -0.1591 0.6396 -0.9650 17208TIP3 H2 6248 8.318 4.709 20.400 -1.4491 1.4862 -0.8876 17209TIP3 OH2 6249 7.674 4.808 4.434 0.0087 -0.4394 -0.0089 17209TIP3 H1 6250 7.643 4.870 4.369 -2.3350 -1.9584 -0.4699 17209TIP3 H2 6251 7.609 4.812 4.505 1.0543 -0.7465 1.0014 17210TIP3 OH2 6252 5.302 1.764 21.686 -0.1071 0.2394 -0.7146 17210TIP3 H1 6253 5.300 1.793 21.777 -1.0594 -0.9039 -0.3471 17210TIP3 H2 6254 5.386 1.718 21.677 0.4056 1.1454 -0.6872 17211TIP3 OH2 6255 8.026 1.084 1.011 -0.1389 -0.8196 0.0744 17211TIP3 H1 6256 8.019 1.084 1.107 -0.3459 -0.4077 0.0612 17211TIP3 H2 6257 7.957 1.144 0.982 0.2056 -0.6027 -0.3075 17212TIP3 OH2 6258 11.159 6.346 1.120 0.3751 0.2465 -0.5534 17212TIP3 H1 6259 11.203 6.261 1.121 1.7982 0.9639 0.0450 17212TIP3 H2 6260 11.091 6.340 1.187 2.0661 0.3740 1.2312 17213TIP3 OH2 6261 8.890 7.672 2.655 -0.1132 0.2907 0.4444 17213TIP3 H1 6262 8.947 7.646 2.582 0.5929 0.4587 0.9269 17213TIP3 H2 6263 8.929 7.754 2.686 -0.5933 0.3783 0.8115 17214TIP3 OH2 6264 3.980 6.692 22.310 0.4591 -0.0429 -0.4189 17214TIP3 H1 6265 3.962 6.673 22.218 -2.7814 -0.3784 0.1591 17214TIP3 H2 6266 4.066 6.733 22.310 1.0268 -1.0137 -3.4509 17215TIP3 OH2 6267 0.775 10.097 18.921 0.3019 0.2615 -0.1380 17215TIP3 H1 6268 0.717 10.022 18.913 0.8286 -0.2002 0.2728 17215TIP3 H2 6269 0.760 10.148 18.841 -1.9215 1.0855 0.7492 17216TIP3 OH2 6270 3.292 10.423 1.038 0.1943 0.2769 -0.1744 17216TIP3 H1 6271 3.269 10.391 0.951 -1.5281 0.9037 0.0213 17216TIP3 H2 6272 3.235 10.498 1.052 1.8852 1.4727 0.6814 17217TIP3 OH2 6273 6.255 10.594 21.672 -0.0182 -0.4115 -0.3263 17217TIP3 H1 6274 6.181 10.537 21.694 -0.3744 0.2910 0.3640 17217TIP3 H2 6275 6.298 10.610 21.756 -0.4804 1.0794 -0.3375 17218TIP3 OH2 6276 5.384 0.110 21.452 -0.3405 -0.0359 0.5266 17218TIP3 H1 6277 5.320 0.171 21.488 -0.1115 0.6394 -0.1819 17218TIP3 H2 6278 5.463 0.125 21.504 -0.8454 -1.1419 1.6558 17219TIP3 OH2 6279 5.176 3.626 1.273 -0.2119 -0.5869 0.0119 17219TIP3 H1 6280 5.094 3.659 1.237 -0.7566 0.0289 1.7064 17219TIP3 H2 6281 5.189 3.677 1.353 1.9924 -0.4649 -0.3641 17220TIP3 OH2 6282 2.106 1.491 2.616 0.1268 0.3508 0.5132 17220TIP3 H1 6283 2.101 1.578 2.655 -2.5713 0.5810 -0.1648 17220TIP3 H2 6284 2.019 1.453 2.631 0.7716 -1.6663 -0.4934 17221TIP3 OH2 6285 11.470 2.507 20.153 -0.4907 -0.0455 0.6348 17221TIP3 H1 6286 11.516 2.586 20.180 -1.2955 1.6409 -2.4091 17221TIP3 H2 6287 11.484 2.445 20.224 2.5129 1.8807 1.9132 17222TIP3 OH2 6288 11.531 5.000 0.163 0.3291 0.2862 -0.7112 17222TIP3 H1 6289 11.440 4.970 0.166 0.5086 -0.4394 -1.5874 17222TIP3 H2 6290 11.531 5.070 0.097 0.3727 0.3825 -0.6078 17223TIP3 OH2 6291 3.751 2.521 20.630 -0.5837 0.2148 -0.0414 17223TIP3 H1 6292 3.765 2.458 20.701 -0.4081 -0.5323 -0.7260 17223TIP3 H2 6293 3.814 2.591 20.647 0.0932 -0.4014 0.0294 17224TIP3 OH2 6294 8.722 7.270 -0.010 0.3290 -0.2951 0.1398 17224TIP3 H1 6295 8.803 7.310 0.020 0.5636 -0.3640 -0.3880 17224TIP3 H2 6296 8.702 7.204 0.056 0.6857 -0.2531 0.2900 17225TIP3 OH2 6297 8.513 2.773 0.253 0.1696 0.1189 -0.0762 17225TIP3 H1 6298 8.485 2.681 0.256 0.4691 0.0593 1.1714 17225TIP3 H2 6299 8.569 2.784 0.329 0.1059 1.3577 -0.1887 17226TIP3 OH2 6300 2.479 4.842 20.278 -0.1216 -0.0210 0.0132 17226TIP3 H1 6301 2.471 4.788 20.356 0.3429 -0.5085 -0.2621 17226TIP3 H2 6302 2.558 4.808 20.234 -1.2792 -0.8857 -1.5094 17227TIP3 OH2 6303 1.318 7.068 19.451 0.1903 -0.1132 -0.4900 17227TIP3 H1 6304 1.304 6.987 19.402 -0.4498 -0.9597 1.0162 17227TIP3 H2 6305 1.411 7.066 19.475 -0.0817 -1.0902 0.6230 17228TIP3 OH2 6306 2.477 6.590 21.253 -0.4004 0.6899 -0.1210 17228TIP3 H1 6307 2.420 6.520 21.284 -1.1590 1.5711 0.5530 17228TIP3 H2 6308 2.547 6.595 21.318 0.0388 0.0955 -0.5478 17229TIP3 OH2 6309 3.581 0.159 2.895 -0.0351 -0.5308 0.1037 17229TIP3 H1 6310 3.671 0.139 2.923 0.1644 -0.1360 -0.2336 17229TIP3 H2 6311 3.570 0.108 2.815 1.0196 1.7845 -1.6238 17230TIP3 OH2 6312 4.039 3.342 21.010 0.2685 0.8698 0.3811 17230TIP3 H1 6313 4.024 3.339 21.105 1.1277 -2.1592 0.5232 17230TIP3 H2 6314 4.130 3.370 21.000 0.6074 -0.1118 0.5699 17231TIP3 OH2 6315 4.257 4.940 2.065 -0.1631 -0.2319 0.4182 17231TIP3 H1 6316 4.301 4.909 1.986 0.1308 0.4482 0.3077 17231TIP3 H2 6317 4.177 4.982 2.032 -1.0027 -1.5835 0.6255 17232TIP3 OH2 6318 5.342 1.544 2.582 0.4142 -0.2041 -0.1343 17232TIP3 H1 6319 5.248 1.552 2.601 0.5977 -0.1269 0.7826 17232TIP3 H2 6320 5.345 1.520 2.490 -0.6239 -2.5311 0.3399 17233TIP3 OH2 6321 3.556 4.881 19.810 -0.2615 -0.1513 -0.0949 17233TIP3 H1 6322 3.591 4.954 19.759 -1.1031 0.2771 -0.0739 17233TIP3 H2 6323 3.504 4.831 19.748 -1.2166 0.3227 0.3113 17234TIP3 OH2 6324 9.001 0.492 19.399 -0.5443 -0.5463 -0.8698 17234TIP3 H1 6325 8.959 0.456 19.321 -1.2457 -2.3207 0.2664 17234TIP3 H2 6326 8.929 0.512 19.458 0.0635 -1.0379 0.0604 17235TIP3 OH2 6327 5.099 6.513 21.850 -0.3545 0.0681 -0.5905 17235TIP3 H1 6328 5.059 6.579 21.793 -2.7656 -0.9869 -0.2722 17235TIP3 H2 6329 5.129 6.562 21.926 -0.3772 1.0311 -1.1875 17236TIP3 OH2 6330 8.259 8.798 21.088 0.0808 0.1016 0.1566 17236TIP3 H1 6331 8.264 8.824 21.180 0.1538 3.2877 -0.6429 17236TIP3 H2 6332 8.165 8.795 21.068 0.0861 0.6260 0.0444 17237TIP3 OH2 6333 2.725 5.187 21.296 0.3569 0.3929 0.1021 17237TIP3 H1 6334 2.639 5.148 21.285 -0.8461 2.7633 0.5581 17237TIP3 H2 6335 2.757 5.153 21.379 -1.1758 1.2626 1.0861 17238TIP3 OH2 6336 10.502 0.887 0.881 0.0717 -0.3680 0.4037 17238TIP3 H1 6337 10.472 0.916 0.795 0.2409 0.2135 0.5299 17238TIP3 H2 6338 10.517 0.969 0.929 -2.7508 -0.5986 1.9544 17239TIP3 OH2 6339 10.633 2.338 1.643 0.1148 0.2945 0.1477 17239TIP3 H1 6340 10.658 2.396 1.715 2.4281 -1.3849 0.7948 17239TIP3 H2 6341 10.704 2.346 1.579 0.7310 -2.0489 0.4372 17240TIP3 OH2 6342 3.596 4.292 20.169 -0.0417 0.1844 0.1157 17240TIP3 H1 6343 3.662 4.258 20.109 2.2944 0.3552 2.4368 17240TIP3 H2 6344 3.637 4.369 20.209 -1.6745 0.3517 1.5891 17241TIP3 OH2 6345 9.635 10.470 19.991 0.0750 0.2231 -0.2188 17241TIP3 H1 6346 9.616 10.421 20.071 -1.5821 2.2791 0.7344 17241TIP3 H2 6347 9.564 10.447 19.932 0.6657 -0.3823 -0.7224 17242TIP3 OH2 6348 10.807 10.935 1.764 0.1051 -0.2640 -0.4556 17242TIP3 H1 6349 10.879 10.888 1.808 1.4700 1.4739 -0.7185 17242TIP3 H2 6350 10.832 11.027 1.770 -0.4937 0.1820 -3.3826 17243TIP3 OH2 6351 2.320 5.385 20.367 -0.5194 0.1317 -0.1806 17243TIP3 H1 6352 2.257 5.411 20.435 -0.2517 0.6407 -0.1226 17243TIP3 H2 6353 2.284 5.304 20.330 0.2541 -1.1717 1.7914 17244TIP3 OH2 6354 10.624 2.370 0.918 0.5191 -0.0143 -0.3814 17244TIP3 H1 6355 10.592 2.294 0.967 3.2105 1.1992 3.8078 17244TIP3 H2 6356 10.545 2.413 0.886 -1.4841 -1.6236 2.0463 17245TIP3 OH2 6357 1.197 3.883 0.165 0.0547 0.2466 0.3644 17245TIP3 H1 6358 1.202 3.904 0.258 2.0833 0.8877 0.1576 17245TIP3 H2 6359 1.209 3.788 0.161 0.0352 0.2258 0.7529 17246TIP3 OH2 6360 8.616 7.419 20.313 -0.2373 0.3694 0.0370 17246TIP3 H1 6361 8.662 7.349 20.359 -0.2780 0.9324 0.9765 17246TIP3 H2 6362 8.559 7.374 20.251 -0.6722 -0.4610 1.0139 17247TIP3 OH2 6363 1.599 8.825 0.835 0.5811 0.2318 0.1674 17247TIP3 H1 6364 1.532 8.757 0.839 -1.1542 1.8918 0.8567 17247TIP3 H2 6365 1.682 8.777 0.832 -0.4955 -1.8886 1.8262 17248TIP3 OH2 6366 8.461 6.853 0.711 -0.1436 0.2799 -0.3063 17248TIP3 H1 6367 8.483 6.793 0.640 1.1335 -0.1667 0.4149 17248TIP3 H2 6368 8.516 6.930 0.696 2.4670 -1.0035 1.7301 17249TIP3 OH2 6369 6.733 0.906 1.329 -0.0720 -0.2821 0.2047 17249TIP3 H1 6370 6.756 0.814 1.323 -0.3198 -0.2874 -0.7937 17249TIP3 H2 6371 6.710 0.932 1.240 -1.0614 0.4673 0.6482 17250TIP3 OH2 6372 8.745 1.540 3.055 0.3179 -0.1177 -0.2724 17250TIP3 H1 6373 8.813 1.588 3.103 0.1210 -0.9484 0.8778 17250TIP3 H2 6374 8.788 1.458 3.030 -0.1559 -0.4971 0.1517 17251TIP3 OH2 6375 2.315 5.796 0.100 -0.0921 -0.1403 -0.3152 17251TIP3 H1 6376 2.254 5.723 0.108 -1.0196 0.7294 0.8697 17251TIP3 H2 6377 2.330 5.804 0.006 -0.4943 -1.4266 -0.5062 17252TIP3 OH2 6378 0.431 10.591 21.251 -0.2731 0.4725 -0.5318 17252TIP3 H1 6379 0.460 10.562 21.164 -0.0325 0.8448 -0.5757 17252TIP3 H2 6380 0.391 10.513 21.290 -2.9367 0.9958 -2.0368 17253TIP3 OH2 6381 1.384 9.737 0.345 0.7720 -0.0674 -0.0102 17253TIP3 H1 6382 1.451 9.697 0.399 0.1238 0.3765 1.1719 17253TIP3 H2 6383 1.421 9.821 0.318 0.9320 -0.0983 0.1154 17254TIP3 OH2 6384 6.438 2.421 2.129 -0.1079 0.0063 -0.0987 17254TIP3 H1 6385 6.512 2.466 2.088 0.8423 -1.8652 -0.5448 17254TIP3 H2 6386 6.448 2.330 2.103 -1.7794 -0.5436 1.0284 17255TIP3 OH2 6387 8.297 6.865 21.712 0.5184 0.0475 -0.4614 17255TIP3 H1 6388 8.249 6.948 21.710 2.5315 1.3013 -0.2321 17255TIP3 H2 6389 8.364 6.874 21.644 0.4763 -1.6101 -0.7609 17256TIP3 OH2 6390 6.957 11.304 0.754 -0.1549 0.1940 0.0069 17256TIP3 H1 6391 6.969 11.226 0.808 -0.2564 0.5532 0.5620 17256TIP3 H2 6392 6.924 11.271 0.670 2.6617 -0.6558 -0.8750 17257TIP3 OH2 6393 3.430 6.780 3.652 -0.0899 0.4545 -0.2134 17257TIP3 H1 6394 3.403 6.824 3.733 0.2250 -1.3124 0.8936 17257TIP3 H2 6395 3.348 6.758 3.608 -0.3984 -1.2149 1.1120 17258TIP3 OH2 6396 2.401 6.631 0.852 -0.2254 -0.4300 -0.1581 17258TIP3 H1 6397 2.491 6.650 0.826 -1.1664 1.3843 -2.4501 17258TIP3 H2 6398 2.391 6.537 0.838 1.1552 -0.5571 -0.3847 17259TIP3 OH2 6399 4.732 7.007 21.076 0.1818 -0.7475 0.1683 17259TIP3 H1 6400 4.642 7.033 21.092 0.6422 1.9053 -1.0602 17259TIP3 H2 6401 4.736 6.916 21.106 -2.6345 -0.6763 1.0603 17260TIP3 OH2 6402 5.659 9.668 21.027 0.1920 -0.9548 -0.7859 17260TIP3 H1 6403 5.570 9.635 21.042 -0.3766 0.7757 -0.0637 17260TIP3 H2 6404 5.716 9.600 21.061 -0.9345 -0.9582 1.2298 17261TIP3 OH2 6405 7.154 7.868 21.678 0.3739 -0.5743 -0.4758 17261TIP3 H1 6406 7.092 7.936 21.703 2.0653 0.3714 1.4663 17261TIP3 H2 6407 7.115 7.787 21.709 -0.5554 -0.1974 -0.6239 17262TIP3 OH2 6408 9.133 1.217 22.079 -0.0443 -0.4915 0.0694 17262TIP3 H1 6409 9.041 1.217 22.053 -0.0322 -1.2851 0.0198 17262TIP3 H2 6410 9.174 1.280 22.020 -1.1491 2.6494 2.3355 17263TIP3 OH2 6411 5.037 2.518 0.579 -0.2039 0.1311 -0.2929 17263TIP3 H1 6412 5.028 2.442 0.635 -0.3771 0.0535 -0.4247 17263TIP3 H2 6413 5.074 2.484 0.498 -1.6781 -0.0752 -0.9177 17264TIP3 OH2 6414 6.614 10.494 2.625 -0.4400 -0.6613 -0.4582 17264TIP3 H1 6415 6.623 10.555 2.698 3.3130 -2.6172 1.0096 17264TIP3 H2 6416 6.539 10.439 2.648 0.3061 -0.8644 1.7442 17265TIP3 OH2 6417 1.162 0.403 1.360 0.2292 0.1251 -0.3184 17265TIP3 H1 6418 1.155 0.419 1.454 0.6322 -0.6574 -0.1408 17265TIP3 H2 6419 1.098 0.461 1.320 0.4862 0.9169 0.3949 17266TIP3 OH2 6420 2.013 2.265 1.016 -0.0267 -0.3391 0.1086 17266TIP3 H1 6421 2.100 2.296 1.039 -0.0038 -1.3760 1.5581 17266TIP3 H2 6422 1.991 2.202 1.085 -1.4807 -0.8961 -0.8198 17267TIP3 OH2 6423 6.004 0.218 2.190 -0.5530 -0.4371 0.2098 17267TIP3 H1 6424 5.926 0.221 2.135 0.0259 1.3284 -0.6172 17267TIP3 H2 6425 5.994 0.293 2.250 0.4925 -0.1721 0.0699 17268TIP3 OH2 6426 5.320 2.172 19.987 0.0453 -0.2177 -0.0328 17268TIP3 H1 6427 5.301 2.092 20.036 -0.0165 -0.1095 0.1179 17268TIP3 H2 6428 5.412 2.163 19.961 -0.1130 -0.5854 -0.4768 17269TIP3 OH2 6429 0.233 5.931 19.552 0.5728 -0.4390 0.4292 17269TIP3 H1 6430 0.266 6.014 19.585 1.2322 -0.9032 0.9831 17269TIP3 H2 6431 0.197 5.951 19.466 2.3181 0.1079 -0.2094 17270TIP3 OH2 6432 6.086 2.041 21.660 -0.2622 -0.0419 0.1835 17270TIP3 H1 6433 6.153 2.107 21.643 0.8282 -0.9099 0.9844 17270TIP3 H2 6434 6.126 1.959 21.630 -1.2820 -0.4633 -0.0519 17271TIP3 OH2 6435 2.515 5.107 2.191 0.5687 0.3040 0.2525 17271TIP3 H1 6436 2.563 5.170 2.137 0.7263 0.5885 0.7112 17271TIP3 H2 6437 2.558 5.111 2.276 -0.0920 0.3669 0.5955 17272TIP3 OH2 6438 8.590 8.519 19.493 -0.0048 -0.3041 0.0007 17272TIP3 H1 6439 8.563 8.589 19.434 0.0542 0.3142 0.6873 17272TIP3 H2 6440 8.633 8.455 19.436 1.3503 0.9435 -0.4516 17273TIP3 OH2 6441 5.302 8.463 2.444 0.1793 -0.4175 0.3772 17273TIP3 H1 6442 5.351 8.385 2.419 -0.0511 0.1290 -1.9733 17273TIP3 H2 6443 5.311 8.522 2.369 -0.3337 1.5004 1.7496 17274TIP3 OH2 6444 4.128 0.623 19.585 -0.2234 0.8515 0.5131 17274TIP3 H1 6445 4.190 0.655 19.651 0.5484 1.2827 -0.4023 17274TIP3 H2 6446 4.183 0.578 19.521 -0.5247 3.1651 -1.5172 17275TIP3 OH2 6447 7.217 10.744 19.585 -0.1372 -0.3188 0.5072 17275TIP3 H1 6448 7.253 10.784 19.506 0.6406 -1.0258 0.4853 17275TIP3 H2 6449 7.201 10.653 19.560 -1.0981 -0.2360 0.7900 17276TIP3 OH2 6450 2.128 1.407 22.216 0.2156 -0.4271 0.1242 17276TIP3 H1 6451 2.145 1.345 22.287 -0.2432 -0.0891 0.5387 17276TIP3 H2 6452 2.190 1.479 22.231 -1.7112 0.9902 1.8629 17277TIP3 OH2 6453 3.568 1.784 19.758 0.6246 -0.2229 0.4704 17277TIP3 H1 6454 3.579 1.879 19.753 -0.5926 -0.0286 1.0429 17277TIP3 H2 6455 3.517 1.762 19.681 -0.3330 -0.1928 1.0827 17278TIP3 OH2 6456 8.171 9.577 1.368 0.0847 0.1031 0.1123 17278TIP3 H1 6457 8.223 9.499 1.386 -0.8515 -0.5099 0.2818 17278TIP3 H2 6458 8.201 9.607 1.283 -1.0530 -1.7637 -1.0317 17279TIP3 OH2 6459 3.255 11.578 3.399 0.1108 0.6296 -0.0824 17279TIP3 H1 6460 3.205 11.552 3.476 0.3392 2.5571 0.7933 17279TIP3 H2 6461 3.308 11.502 3.378 -0.4846 -0.1924 1.2312 17280TIP3 OH2 6462 9.404 0.358 0.416 0.6419 -0.2588 -0.4357 17280TIP3 H1 6463 9.397 0.415 0.339 -0.6778 -0.5845 -0.5845 17280TIP3 H2 6464 9.320 0.313 0.420 0.5358 0.0203 1.4050 17281TIP3 OH2 6465 6.793 4.387 19.860 -0.3011 0.0782 -0.3473 17281TIP3 H1 6466 6.706 4.347 19.858 -0.9983 1.5266 -1.8594 17281TIP3 H2 6467 6.846 4.333 19.801 -0.2867 -0.5657 0.2525 17282TIP3 OH2 6468 6.862 3.230 2.456 -0.2252 -0.2302 0.0838 17282TIP3 H1 6469 6.840 3.320 2.432 0.2692 -0.2388 -0.4279 17282TIP3 H2 6470 6.955 3.233 2.478 0.6137 -1.1358 -2.8518 17283TIP3 OH2 6471 4.323 0.161 20.847 0.9226 0.5552 -0.4886 17283TIP3 H1 6472 4.289 0.195 20.765 4.2509 1.3990 -1.6896 17283TIP3 H2 6473 4.417 0.180 20.844 1.3602 -0.2249 3.1148 17284TIP3 OH2 6474 8.645 1.380 19.757 -0.1556 0.3188 -0.1727 17284TIP3 H1 6475 8.582 1.351 19.823 -1.6480 -0.4592 -1.8361 17284TIP3 H2 6476 8.636 1.475 19.755 -2.1856 0.1539 -1.1593 17285TIP3 OH2 6477 7.634 5.929 18.447 0.3812 0.5384 0.1950 17285TIP3 H1 6478 7.677 5.895 18.526 0.1067 0.2000 0.1984 17285TIP3 H2 6479 7.659 5.867 18.378 1.3021 1.2890 -0.1594 17286TIP3 OH2 6480 1.823 4.752 2.115 0.5997 0.9517 -0.1949 17286TIP3 H1 6481 1.739 4.789 2.088 0.7952 2.5184 1.1833 17286TIP3 H2 6482 1.888 4.815 2.084 1.6473 -1.5866 -3.7830 17287TIP3 OH2 6483 7.689 3.912 3.805 -0.3675 -0.6938 -0.0779 17287TIP3 H1 6484 7.783 3.912 3.790 -0.3310 1.2234 -0.0988 17287TIP3 H2 6485 7.651 3.875 3.725 0.2232 1.8982 -1.6634 17288TIP3 OH2 6486 8.890 4.503 21.399 0.0874 -0.1091 0.0254 17288TIP3 H1 6487 8.932 4.460 21.473 -1.6802 -2.5193 -0.2668 17288TIP3 H2 6488 8.955 4.567 21.369 2.1950 -1.3830 1.5612 17289TIP3 OH2 6489 10.340 11.022 0.441 0.2217 -0.6374 0.4085 17289TIP3 H1 6490 10.332 10.967 0.519 1.7981 -0.6514 0.5956 17289TIP3 H2 6491 10.393 11.097 0.470 0.6557 -0.5489 -0.5884 17290TIP3 OH2 6492 5.324 6.151 4.249 0.0407 -0.3685 0.0014 17290TIP3 H1 6493 5.300 6.062 4.275 1.4569 -0.9074 -0.4552 17290TIP3 H2 6494 5.357 6.142 4.160 -1.6015 0.9363 -0.8001 17291TIP3 OH2 6495 3.364 10.793 0.357 0.1838 -0.9703 0.1875 17291TIP3 H1 6496 3.276 10.825 0.377 0.4651 -1.0928 1.7696 17291TIP3 H2 6497 3.354 10.745 0.275 -0.5427 1.8389 -1.5438 17292TIP3 OH2 6498 9.604 7.929 0.577 0.3918 0.3016 0.4240 17292TIP3 H1 6499 9.657 7.957 0.502 -1.0522 0.4745 -0.5674 17292TIP3 H2 6500 9.561 8.009 0.607 -0.5881 -0.1257 0.1672 17293TIP3 OH2 6501 4.797 10.714 19.277 -0.0464 -0.2288 0.2228 17293TIP3 H1 6502 4.853 10.657 19.330 -0.5467 -1.8218 -0.8573 17293TIP3 H2 6503 4.814 10.686 19.187 -2.8774 -1.1523 -0.1281 17294TIP3 OH2 6504 1.478 3.456 20.658 0.1360 -0.1484 -0.6146 17294TIP3 H1 6505 1.448 3.541 20.625 -0.4154 -0.4748 -0.9644 17294TIP3 H2 6506 1.520 3.477 20.741 -1.0532 0.3346 -0.1055 17295TIP3 OH2 6507 10.519 6.915 19.152 0.5137 -0.0913 0.4413 17295TIP3 H1 6508 10.548 6.824 19.150 -0.0592 -0.3019 -2.2801 17295TIP3 H2 6509 10.424 6.909 19.153 0.4159 0.3831 -1.7307 17296TIP3 OH2 6510 0.373 2.515 21.512 0.0500 -0.2974 -0.0588 17296TIP3 H1 6511 0.400 2.428 21.484 -0.4333 -1.8762 3.7947 17296TIP3 H2 6512 0.278 2.514 21.507 0.0626 0.2409 -0.5256 17297TIP3 OH2 6513 3.358 9.956 19.205 0.5231 -0.4370 0.6970 17297TIP3 H1 6514 3.351 10.052 19.204 2.2393 -0.2928 0.8906 17297TIP3 H2 6515 3.358 9.931 19.113 1.2781 -0.1394 0.6096 17298TIP3 OH2 6516 6.436 4.974 20.756 -0.0786 -0.0252 0.2056 17298TIP3 H1 6517 6.344 4.958 20.735 0.0747 -0.3554 -0.2492 17298TIP3 H2 6518 6.461 5.050 20.703 -0.7677 1.7211 2.2666 17299TIP3 OH2 6519 7.316 6.080 2.153 0.0207 0.6781 -0.3314 17299TIP3 H1 6520 7.407 6.078 2.122 -0.2356 -1.4177 -1.1594 17299TIP3 H2 6521 7.296 5.988 2.173 -0.9366 1.4642 2.9721 17300TIP3 OH2 6522 8.904 5.400 3.307 -0.2728 0.4063 0.0321 17300TIP3 H1 6523 8.839 5.343 3.266 -0.0469 0.9483 -1.1295 17300TIP3 H2 6524 8.960 5.341 3.357 -0.4176 -0.3091 -0.6291 17301TIP3 OH2 6525 1.321 7.965 21.008 -0.3350 -0.2146 -0.0132 17301TIP3 H1 6526 1.259 7.960 21.081 0.1517 -1.9150 0.3352 17301TIP3 H2 6527 1.404 7.933 21.045 0.1212 -0.3337 -1.0910 17302TIP3 OH2 6528 1.534 0.188 0.569 0.2225 -0.1170 -0.0633 17302TIP3 H1 6529 1.488 0.260 0.614 -0.9395 -0.9210 0.0842 17302TIP3 H2 6530 1.516 0.204 0.476 -1.1404 -0.9168 0.0425 17303TIP3 OH2 6531 9.752 1.900 2.712 0.3282 -0.2463 0.1208 17303TIP3 H1 6532 9.790 1.844 2.780 -0.6254 -2.0779 -0.7665 17303TIP3 H2 6533 9.797 1.871 2.631 -0.9638 -0.5318 -0.5173 17304TIP3 OH2 6534 1.771 0.887 20.063 0.4056 -0.8925 -0.4187 17304TIP3 H1 6535 1.816 0.897 19.979 0.3236 -0.4926 -0.4203 17304TIP3 H2 6536 1.840 0.868 20.126 0.5538 -0.5007 -0.4592 17305TIP3 OH2 6537 11.580 2.494 0.557 0.1059 -0.1518 0.5389 17305TIP3 H1 6538 11.616 2.477 0.644 0.1976 -0.7379 0.3918 17305TIP3 H2 6539 11.493 2.529 0.573 -0.0237 -0.6165 0.8635 17306TIP3 OH2 6540 5.949 11.467 19.488 0.7119 0.6459 0.0478 17306TIP3 H1 6541 6.002 11.501 19.416 1.4969 -0.3161 0.1397 17306TIP3 H2 6542 5.997 11.491 19.567 -1.1672 3.5043 0.4566 17307TIP3 OH2 6543 9.296 1.845 20.987 -0.1605 -0.0116 -0.5420 17307TIP3 H1 6544 9.236 1.846 21.061 -0.5709 -1.8372 -0.7865 17307TIP3 H2 6545 9.383 1.857 21.026 -0.5008 0.6253 0.0412 17308TIP3 OH2 6546 5.054 4.489 21.929 -0.1482 0.0690 -0.1726 17308TIP3 H1 6547 4.991 4.502 21.858 0.0809 -0.5186 -0.4881 17308TIP3 H2 6548 5.085 4.399 21.917 -0.3020 -0.1204 0.8316 17309TIP3 OH2 6549 1.054 2.258 20.020 -0.6804 0.2389 -0.6259 17309TIP3 H1 6550 1.023 2.345 20.047 -1.3945 0.2504 -1.4373 17309TIP3 H2 6551 1.102 2.225 20.096 1.5724 2.2527 -1.0839 17310TIP3 OH2 6552 3.709 1.785 2.517 -0.7047 -0.3475 0.7856 17310TIP3 H1 6553 3.795 1.809 2.551 -0.4379 -1.2642 0.7656 17310TIP3 H2 6554 3.670 1.869 2.492 0.3228 0.0447 0.4471 17311TIP3 OH2 6555 8.357 11.578 3.050 0.3359 -0.5014 0.4895 17311TIP3 H1 6556 8.404 11.604 2.971 -0.6243 0.5376 0.2374 17311TIP3 H2 6557 8.375 11.484 3.059 -1.0688 -1.1115 -2.0550 17312TIP3 OH2 6558 8.148 5.737 1.389 -0.3730 -0.3634 0.5925 17312TIP3 H1 6559 8.226 5.723 1.443 0.0112 -0.1408 0.1030 17312TIP3 H2 6560 8.151 5.831 1.367 0.4985 -0.7954 -1.3546 17313TIP3 OH2 6561 6.484 6.357 20.672 -0.0427 -0.5739 -0.4042 17313TIP3 H1 6562 6.460 6.326 20.584 -0.0337 -1.3653 -0.1417 17313TIP3 H2 6563 6.530 6.439 20.657 -3.2316 1.2694 -0.9108 17314TIP3 OH2 6564 0.945 2.100 0.549 0.6735 -0.1765 0.5803 17314TIP3 H1 6565 0.900 2.157 0.611 0.9790 0.3700 0.3103 17314TIP3 H2 6566 0.980 2.029 0.603 1.6206 0.7119 1.1686 17315TIP3 OH2 6567 7.891 4.414 22.423 -0.3854 -0.4329 0.5754 17315TIP3 H1 6568 7.913 4.333 22.378 -1.2926 -0.5612 0.3377 17315TIP3 H2 6569 7.879 4.389 22.514 -1.1924 -0.6739 0.4100 17316TIP3 OH2 6570 5.984 7.926 2.611 -0.2102 0.1486 -0.0217 17316TIP3 H1 6571 6.013 7.837 2.630 1.3533 0.2713 -1.6207 17316TIP3 H2 6572 6.055 7.965 2.560 -0.9557 2.2563 0.4238 17317TIP3 OH2 6573 10.505 4.657 20.793 -0.2245 -0.2373 -0.5695 17317TIP3 H1 6574 10.465 4.680 20.709 -0.9319 0.5138 -0.0504 17317TIP3 H2 6575 10.552 4.736 20.820 -1.0916 -0.0094 0.3410 17318TIP3 OH2 6576 11.215 10.132 3.612 0.3719 0.4127 -0.1005 17318TIP3 H1 6577 11.180 10.080 3.685 -0.3556 2.4177 1.0611 17318TIP3 H2 6578 11.240 10.215 3.652 2.2137 0.7223 -1.7541 17319TIP3 OH2 6579 3.479 9.473 2.025 0.0936 -0.2741 0.0577 17319TIP3 H1 6580 3.531 9.393 2.033 -0.6110 -0.5736 2.2880 17319TIP3 H2 6581 3.525 9.538 2.078 -0.7215 0.0464 0.3859 17320TIP3 OH2 6582 11.523 2.287 4.398 -0.0321 -0.2614 -0.2008 17320TIP3 H1 6583 11.429 2.289 4.381 -0.6806 -3.0500 2.1532 17320TIP3 H2 6584 11.531 2.287 4.493 2.1947 -1.8252 -0.2790 17321TIP3 OH2 6585 7.089 8.583 2.126 -0.2834 -0.3413 0.1628 17321TIP3 H1 6586 7.128 8.617 2.046 2.5152 -0.5344 1.3219 17321TIP3 H2 6587 7.082 8.489 2.112 1.7240 -0.6041 0.6564 17322TIP3 OH2 6588 5.325 6.452 0.799 -0.1981 -0.5936 0.5215 17322TIP3 H1 6589 5.278 6.389 0.745 -0.7952 -0.7831 1.2479 17322TIP3 H2 6590 5.388 6.493 0.739 -1.4614 -0.1421 -0.5332 17323TIP3 OH2 6591 3.720 3.379 22.233 0.5344 -0.1327 -0.4226 17323TIP3 H1 6592 3.686 3.316 22.170 -0.9555 -0.3451 0.5430 17323TIP3 H2 6593 3.764 3.326 22.299 -1.8231 -0.3641 1.0751 17324TIP3 OH2 6594 9.510 11.183 21.366 -0.0870 -0.6487 -0.4274 17324TIP3 H1 6595 9.471 11.198 21.452 -1.1356 0.6577 -1.0928 17324TIP3 H2 6596 9.571 11.111 21.380 -1.3675 -1.5185 1.0642 17325TIP3 OH2 6597 5.572 8.070 0.255 -0.2752 0.1753 0.2800 17325TIP3 H1 6598 5.612 8.075 0.342 -3.2217 -1.7862 1.9259 17325TIP3 H2 6599 5.559 7.976 0.239 0.6650 0.4205 -2.6215 17326TIP3 OH2 6600 10.595 1.434 20.359 -0.3564 -0.0419 -0.0543 17326TIP3 H1 6601 10.548 1.456 20.278 -1.4695 -2.1135 -0.0270 17326TIP3 H2 6602 10.554 1.488 20.426 0.5488 1.6710 -0.8280 17327TIP3 OH2 6603 10.735 10.177 20.976 0.0552 -0.3572 -0.4581 17327TIP3 H1 6604 10.689 10.164 20.893 -0.4556 -2.7337 0.1318 17327TIP3 H2 6605 10.698 10.111 21.034 1.3393 0.3915 1.2752 17328TIP3 OH2 6606 4.124 0.190 20.643 0.3107 0.2996 -0.1919 17328TIP3 H1 6607 4.138 0.220 20.553 1.5436 0.3709 0.0094 17328TIP3 H2 6608 4.068 0.257 20.682 -1.0835 -0.2264 -1.1587 17329TIP3 OH2 6609 4.097 10.086 20.318 -0.9042 -0.1018 -0.2308 17329TIP3 H1 6610 4.035 10.053 20.383 -1.1412 -0.2009 -0.5085 17329TIP3 H2 6611 4.045 10.096 20.238 -0.7387 0.5307 -0.2653 17330TIP3 OH2 6612 1.370 2.551 21.463 -0.2816 0.1717 -0.4613 17330TIP3 H1 6613 1.340 2.570 21.374 0.4730 0.2379 -0.7099 17330TIP3 H2 6614 1.357 2.633 21.511 -0.3174 0.2546 -0.6142 17331TIP3 OH2 6615 4.089 10.100 21.943 -0.5055 -0.1704 -0.3235 17331TIP3 H1 6616 4.098 10.115 21.849 -1.2821 -0.6562 -0.4856 17331TIP3 H2 6617 4.132 10.016 21.959 -1.3767 -0.6531 -0.4537 17332TIP3 OH2 6618 3.070 9.300 19.777 0.3650 0.0334 -0.7846 17332TIP3 H1 6619 3.165 9.310 19.786 0.1531 1.5047 0.2280 17332TIP3 H2 6620 3.034 9.383 19.808 -1.2143 -0.0347 -2.2461 17333TIP3 OH2 6621 9.169 3.763 1.278 -0.3698 0.1973 -0.1956 17333TIP3 H1 6622 9.246 3.706 1.270 -2.3538 -2.6563 -0.3685 17333TIP3 H2 6623 9.145 3.784 1.188 0.3896 1.4134 -0.1297 17334TIP3 OH2 6624 9.014 4.875 2.124 0.7152 0.0793 -0.5029 17334TIP3 H1 6625 9.013 4.784 2.155 -2.1488 0.0413 -0.4254 17334TIP3 H2 6626 8.985 4.870 2.033 -0.0477 0.9514 -0.3177 17335TIP3 OH2 6627 9.134 2.200 19.818 0.0128 0.0400 -0.3248 17335TIP3 H1 6628 9.085 2.222 19.897 2.1461 3.9266 0.1738 17335TIP3 H2 6629 9.225 2.195 19.847 0.6444 -0.4245 -2.2353 17336TIP3 OH2 6630 10.639 2.456 21.968 -0.4017 0.1185 -0.5475 17336TIP3 H1 6631 10.557 2.448 22.016 -0.8758 0.2542 -1.3401 17336TIP3 H2 6632 10.694 2.511 22.024 -1.5020 1.5864 -0.8766 17337TIP3 OH2 6633 6.454 0.022 0.572 0.0762 0.0012 -0.0587 17337TIP3 H1 6634 6.497 -0.010 0.652 -0.4221 0.7991 0.5407 17337TIP3 H2 6635 6.481 0.113 0.566 1.1312 -0.3713 -1.5215 17338TIP3 OH2 6636 2.395 2.761 20.961 -0.0862 0.5500 -0.1260 17338TIP3 H1 6637 2.302 2.782 20.954 0.2780 2.2376 -0.3691 17338TIP3 H2 6638 2.431 2.784 20.875 0.7593 1.1078 0.3695 17339TIP3 OH2 6639 0.957 3.503 22.167 0.1782 0.2820 -0.3211 17339TIP3 H1 6640 0.893 3.449 22.120 0.8846 -1.0155 0.1691 17339TIP3 H2 6641 1.011 3.440 22.215 0.2292 1.5073 1.2914 17340TIP3 OH2 6642 2.827 6.393 2.728 0.2311 0.2972 -0.2852 17340TIP3 H1 6643 2.904 6.375 2.783 1.2936 1.0799 -1.4488 17340TIP3 H2 6644 2.809 6.311 2.683 2.3732 0.8541 -2.3460 17341TIP3 OH2 6645 10.118 3.145 20.087 -0.1338 -0.6652 -0.1897 17341TIP3 H1 6646 10.119 3.052 20.065 0.6354 -0.5370 -0.7487 17341TIP3 H2 6647 10.210 3.167 20.101 -0.2598 0.1273 -0.5627 17342TIP3 OH2 6648 6.356 6.775 0.682 -0.0575 0.5177 0.2690 17342TIP3 H1 6649 6.320 6.855 0.719 -0.0375 -0.2975 2.1972 17342TIP3 H2 6650 6.283 6.736 0.634 -0.3743 1.1515 0.2305 17343TIP3 OH2 6651 2.967 7.145 0.873 -0.3921 0.0345 0.1619 17343TIP3 H1 6652 3.019 7.101 0.940 1.2946 0.7884 -0.5920 17343TIP3 H2 6653 2.987 7.098 0.792 -0.9340 0.3133 -0.1392 17344TIP3 OH2 6654 6.830 10.500 22.248 -0.1775 -0.4759 -0.0974 17344TIP3 H1 6655 6.758 10.561 22.260 -1.7903 -2.5279 1.4275 17344TIP3 H2 6656 6.854 10.473 22.337 0.3149 -2.2025 -0.7112 17345TIP3 OH2 6657 0.742 9.813 19.426 -0.1055 -0.1709 0.1861 17345TIP3 H1 6658 0.687 9.892 19.426 -0.0541 -0.1332 -0.5147 17345TIP3 H2 6659 0.680 9.740 19.431 -0.1906 -0.1134 -0.0491 17346TIP3 OH2 6660 5.088 3.417 22.440 -0.3351 -0.0183 -0.5677 17346TIP3 H1 6661 5.103 3.332 22.398 -1.7665 -0.4504 -0.2458 17346TIP3 H2 6662 5.145 3.416 22.517 -0.7287 -0.9169 -0.2780 17347TIP3 OH2 6663 6.361 1.360 21.796 -0.1297 0.0484 0.0892 17347TIP3 H1 6664 6.448 1.325 21.780 0.9762 2.0422 1.3856 17347TIP3 H2 6665 6.341 1.337 21.887 0.1475 1.6955 0.6052 17348TIP3 OH2 6666 2.276 4.655 21.781 -0.6238 0.2168 -0.0597 17348TIP3 H1 6667 2.189 4.685 21.752 -0.5997 0.1964 -0.1558 17348TIP3 H2 6668 2.273 4.662 21.876 -0.8578 -0.1337 -0.0368 17349TIP3 OH2 6669 7.806 11.099 2.888 0.3733 -0.0393 0.7036 17349TIP3 H1 6670 7.892 11.083 2.849 0.5546 -1.9621 1.7449 17349TIP3 H2 6671 7.800 11.034 2.959 -2.3740 -0.7427 -0.0492 17350TIP3 OH2 6672 4.447 0.830 2.354 -0.3081 0.1931 -0.4891 17350TIP3 H1 6673 4.390 0.793 2.421 0.3096 0.1604 0.0308 17350TIP3 H2 6674 4.525 0.776 2.357 -0.2113 0.2885 -1.1347 17351TIP3 OH2 6675 10.498 2.316 20.825 0.1161 0.2815 0.0897 17351TIP3 H1 6676 10.515 2.286 20.914 2.0633 -0.0989 -0.3586 17351TIP3 H2 6677 10.495 2.235 20.773 -2.0644 0.4151 -0.0846 17352TIP3 OH2 6678 6.537 4.919 1.191 0.3585 -0.0028 0.5694 17352TIP3 H1 6679 6.596 4.970 1.247 -0.6757 0.3807 1.3470 17352TIP3 H2 6680 6.504 4.849 1.248 0.6238 -0.6711 -0.0732 17353TIP3 OH2 6681 1.146 7.434 2.584 0.0576 -0.1282 -0.3430 17353TIP3 H1 6682 1.184 7.511 2.626 -1.2954 0.6693 -0.5344 17353TIP3 H2 6683 1.188 7.360 2.628 0.3835 0.7051 0.7990 17354TIP3 OH2 6684 4.036 3.201 0.533 -0.0783 -0.5544 0.4995 17354TIP3 H1 6685 3.982 3.163 0.603 -0.9963 -1.0023 -0.4374 17354TIP3 H2 6686 4.005 3.291 0.526 0.6321 -0.2377 1.2633 17355TIP3 OH2 6687 7.355 9.593 21.849 -0.3755 0.2614 -0.4065 17355TIP3 H1 6688 7.295 9.668 21.845 -0.6807 -0.0283 -1.7136 17355TIP3 H2 6689 7.302 9.523 21.889 -1.0364 -0.0760 -1.8100 17356TIP3 OH2 6690 2.523 4.644 21.680 0.0647 -0.3509 0.2117 17356TIP3 H1 6691 2.436 4.668 21.709 -0.8280 -1.7941 -1.1150 17356TIP3 H2 6692 2.572 4.726 21.677 -1.5917 0.6445 -0.1649 17357TIP3 OH2 6693 5.350 10.497 2.141 0.0908 0.4880 -0.0401 17357TIP3 H1 6694 5.317 10.410 2.120 -0.2797 0.7892 -0.7685 17357TIP3 H2 6695 5.326 10.550 2.065 1.0648 1.0312 0.0055 17358TIP3 OH2 6696 3.509 6.330 19.183 0.1107 -0.1837 -0.0832 17358TIP3 H1 6697 3.479 6.381 19.108 -1.3248 0.2289 0.7350 17358TIP3 H2 6698 3.509 6.392 19.256 -0.6536 -1.0832 0.7036 17359TIP3 OH2 6699 0.856 2.861 1.411 -0.4770 0.2544 0.8616 17359TIP3 H1 6700 0.824 2.845 1.323 -0.3084 -0.9340 0.9894 17359TIP3 H2 6701 0.823 2.787 1.462 -2.2405 1.9151 2.2686 17360TIP3 OH2 6702 2.034 0.857 19.930 -0.4559 -0.4451 -0.8820 17360TIP3 H1 6703 2.072 0.814 19.853 3.0225 0.6484 0.0542 17360TIP3 H2 6704 2.076 0.943 19.933 0.0883 -0.6936 2.5682 17361TIP3 OH2 6705 2.549 10.572 19.317 0.2579 -0.0517 0.7740 17361TIP3 H1 6706 2.605 10.636 19.360 -0.8676 0.1328 2.0346 17361TIP3 H2 6707 2.601 10.541 19.242 1.0845 1.8378 0.5014 17362TIP3 OH2 6708 1.230 6.130 3.749 -0.1809 -0.4795 -0.1524 17362TIP3 H1 6709 1.144 6.088 3.749 0.3768 -1.7373 1.8017 17362TIP3 H2 6710 1.291 6.059 3.769 0.8513 1.0477 2.6863 17363TIP3 OH2 6711 9.648 4.156 19.861 0.2344 0.2245 0.1743 17363TIP3 H1 6712 9.631 4.195 19.947 2.0125 0.5593 0.4140 17363TIP3 H2 6713 9.739 4.180 19.842 1.6914 -4.1271 0.5498 17364TIP3 OH2 6714 9.615 1.107 1.328 -0.2527 -0.5377 -0.3398 17364TIP3 H1 6715 9.622 1.063 1.243 -0.8064 -1.4909 0.0772 17364TIP3 H2 6716 9.637 1.039 1.391 -0.9214 -0.1572 0.3217 17365TIP3 OH2 6717 4.589 1.499 0.533 0.0585 0.4289 0.0070 17365TIP3 H1 6718 4.535 1.577 0.520 -0.0530 0.0943 -1.7826 17365TIP3 H2 6719 4.661 1.510 0.472 0.0270 -0.8710 -0.2905 17366TIP3 OH2 6720 3.981 5.402 1.617 0.3661 0.0115 -0.0001 17366TIP3 H1 6721 3.992 5.351 1.537 -1.0176 -0.7127 0.2275 17366TIP3 H2 6722 3.892 5.438 1.610 0.7895 1.2022 0.5196 17367TIP3 OH2 6723 0.708 9.929 2.642 0.0036 -0.2725 0.1250 17367TIP3 H1 6724 0.616 9.911 2.621 -0.0035 0.9013 -0.9903 17367TIP3 H2 6725 0.729 10.006 2.589 1.2736 0.2270 1.3246 17368TIP3 OH2 6726 5.587 3.967 2.795 -0.0770 -0.5851 0.0614 17368TIP3 H1 6727 5.597 3.872 2.801 -2.1311 -0.8354 0.1615 17368TIP3 H2 6728 5.587 3.986 2.702 -0.2254 -0.7673 0.0238 17369TIP3 OH2 6729 1.726 3.596 1.563 0.2959 0.2077 0.1526 17369TIP3 H1 6730 1.735 3.500 1.561 -1.4700 0.0059 -2.5796 17369TIP3 H2 6731 1.722 3.617 1.656 0.6581 -2.3787 0.8360 17370TIP3 OH2 6732 7.356 5.434 0.274 -0.2691 0.0862 0.0775 17370TIP3 H1 6733 7.347 5.472 0.187 -1.7526 -1.5246 -0.5252 17370TIP3 H2 6734 7.302 5.490 0.330 -3.6064 -1.7276 -1.0530 17371TIP3 OH2 6735 2.750 4.321 2.093 0.2008 -0.0837 0.2153 17371TIP3 H1 6736 2.717 4.390 2.036 0.6449 -0.3507 -0.3793 17371TIP3 H2 6737 2.845 4.320 2.077 0.1430 -1.1292 -0.1248 17372TIP3 OH2 6738 5.628 1.944 3.599 -0.0824 -0.3640 0.3466 17372TIP3 H1 6739 5.573 1.887 3.653 0.5512 1.9086 3.6607 17372TIP3 H2 6740 5.709 1.953 3.649 2.2812 -1.2273 -2.9665 17373TIP3 OH2 6741 4.715 1.507 18.889 -0.1326 0.0903 0.8316 17373TIP3 H1 6742 4.691 1.564 18.816 0.8468 -1.1374 -0.5195 17373TIP3 H2 6743 4.660 1.430 18.878 0.5065 -0.3960 0.9559 17374TIP3 OH2 6744 1.717 9.159 18.879 -0.0142 0.0820 0.5177 17374TIP3 H1 6745 1.646 9.095 18.885 0.3668 -0.2827 1.2511 17374TIP3 H2 6746 1.797 9.106 18.872 0.2192 0.4863 0.0130 17375TIP3 OH2 6747 10.736 6.583 21.116 -0.7893 -0.1312 -0.0052 17375TIP3 H1 6748 10.719 6.494 21.086 -5.9864 0.7705 -0.6981 17375TIP3 H2 6749 10.680 6.594 21.192 -0.7887 2.7076 -0.3061 17376TIP3 OH2 6750 8.823 7.917 1.305 0.4063 -0.1332 0.0634 17376TIP3 H1 6751 8.759 7.938 1.373 2.9919 1.4183 2.2178 17376TIP3 H2 6752 8.896 7.877 1.352 2.8836 2.2290 -1.4934 17377TIP3 OH2 6753 5.928 10.080 2.519 -0.1847 -0.4229 -0.4677 17377TIP3 H1 6754 6.010 10.031 2.517 0.1584 0.1388 -0.4471 17377TIP3 H2 6755 5.901 10.085 2.428 -1.2088 -2.2474 -0.3126 17378TIP3 OH2 6756 6.794 7.356 3.430 -0.5298 0.3454 -0.5755 17378TIP3 H1 6757 6.728 7.323 3.368 -0.2089 -0.7063 -0.3791 17378TIP3 H2 6758 6.875 7.314 3.402 -0.3000 0.2063 0.2899 17379TIP3 OH2 6759 10.409 9.463 3.005 -0.2332 -0.0297 0.4588 17379TIP3 H1 6760 10.328 9.492 2.963 0.0012 1.3753 0.9125 17379TIP3 H2 6761 10.421 9.524 3.078 0.8994 -0.6173 0.7842 17380TIP3 OH2 6762 0.303 8.783 3.063 0.4593 -0.1299 0.2120 17380TIP3 H1 6763 0.397 8.775 3.081 0.5310 -0.0123 -0.0985 17380TIP3 H2 6764 0.263 8.794 3.149 0.6384 -1.0634 0.4244 17381TIP3 OH2 6765 9.228 4.891 21.492 0.1038 -0.7893 -0.2822 17381TIP3 H1 6766 9.230 4.909 21.586 -0.4805 -0.0083 -0.4139 17381TIP3 H2 6767 9.215 4.976 21.451 -1.2587 -1.3079 -0.9889 17382TIP3 OH2 6768 1.669 3.184 19.729 0.0214 0.8685 -0.3282 17382TIP3 H1 6769 1.681 3.098 19.688 -0.7359 0.2867 0.6473 17382TIP3 H2 6770 1.648 3.242 19.656 -0.1027 0.0987 -0.9215 17383TIP3 OH2 6771 9.012 8.448 19.933 0.7741 0.5007 -0.0962 17383TIP3 H1 6772 9.056 8.503 19.999 4.3724 -2.1151 0.0061 17383TIP3 H2 6773 8.962 8.385 19.985 0.9770 0.4299 0.0173 17384TIP3 OH2 6774 10.737 3.362 0.764 0.4655 -0.1624 -0.7138 17384TIP3 H1 6775 10.804 3.362 0.696 -1.0315 0.9495 -2.2696 17384TIP3 H2 6776 10.671 3.300 0.732 -0.3670 0.5538 -0.3958 17385TIP3 OH2 6777 3.150 2.204 1.002 0.3679 -0.6515 0.5858 17385TIP3 H1 6778 3.087 2.140 0.969 1.1231 -1.1718 0.1236 17385TIP3 H2 6779 3.190 2.162 1.078 0.6287 -0.5919 0.4816 17386TIP3 OH2 6780 4.180 10.227 1.107 -0.1354 0.0959 0.6050 17386TIP3 H1 6781 4.263 10.266 1.135 -0.4536 0.5361 0.9614 17386TIP3 H2 6782 4.154 10.279 1.032 0.1139 -0.3098 0.2325 17387TIP3 OH2 6783 8.359 3.858 2.521 0.2927 0.0419 -0.7225 17387TIP3 H1 6784 8.334 3.767 2.503 0.9437 0.0629 -1.7930 17387TIP3 H2 6785 8.432 3.851 2.582 0.7115 -0.1780 -1.2431 17388TIP3 OH2 6786 2.095 0.207 20.396 0.3117 0.0458 0.2930 17388TIP3 H1 6787 2.079 0.219 20.302 2.3379 0.1363 -0.0852 17388TIP3 H2 6788 2.130 0.118 20.403 -0.5446 -0.2454 1.0942 17389TIP3 OH2 6789 7.611 6.969 3.191 -0.4694 0.6474 -1.0091 17389TIP3 H1 6790 7.568 6.906 3.249 -1.4321 0.2639 -2.0805 17389TIP3 H2 6791 7.696 6.986 3.232 -1.3105 0.7992 0.7579 17390TIP3 OH2 6792 1.283 5.079 22.389 0.0251 0.9672 -0.0051 17390TIP3 H1 6793 1.261 5.116 22.474 -2.2753 -0.4154 0.0703 17390TIP3 H2 6794 1.355 5.019 22.407 -0.1190 1.0436 0.8818 17391TIP3 OH2 6795 3.193 10.832 2.294 0.2839 0.0286 0.4606 17391TIP3 H1 6796 3.127 10.803 2.356 -2.0645 -0.0245 -1.9014 17391TIP3 H2 6797 3.227 10.750 2.256 -1.7326 0.0324 -1.5985 17392TIP3 OH2 6798 1.860 0.498 0.351 0.6221 -0.6216 -0.2689 17392TIP3 H1 6799 1.834 0.512 0.442 2.5965 1.5451 0.0493 17392TIP3 H2 6800 1.949 0.464 0.356 0.9873 0.1150 -1.3649 17393TIP3 OH2 6801 4.178 10.914 0.576 -0.4199 0.0728 -0.0020 17393TIP3 H1 6802 4.154 10.993 0.625 -0.6827 0.0582 -0.1033 17393TIP3 H2 6803 4.102 10.897 0.520 -0.0463 0.1919 -0.5497 17394TIP3 OH2 6804 10.960 1.757 0.618 0.4805 -0.3585 -0.1512 17394TIP3 H1 6805 10.898 1.824 0.647 1.4922 0.6920 -0.3783 17394TIP3 H2 6806 10.986 1.712 0.699 1.4999 1.0116 0.3191 17395TIP3 OH2 6807 9.009 2.265 21.310 0.3791 -0.0412 0.0744 17395TIP3 H1 6808 9.056 2.285 21.391 -1.6718 -0.3452 1.4427 17395TIP3 H2 6809 8.974 2.350 21.281 3.1346 0.5300 -1.9914 17396TIP3 OH2 6810 9.848 5.320 18.873 -0.1804 -0.2225 -0.2190 17396TIP3 H1 6811 9.800 5.390 18.829 1.4351 -0.3826 -2.3827 17396TIP3 H2 6812 9.849 5.249 18.810 0.4100 -1.2787 0.9460 17397TIP3 OH2 6813 4.173 9.692 2.758 -0.0790 0.5043 -0.2918 17397TIP3 H1 6814 4.141 9.782 2.765 2.0422 1.2071 1.4329 17397TIP3 H2 6815 4.228 9.680 2.835 0.6906 -1.8789 -1.1249 17398TIP3 OH2 6816 3.177 7.678 1.410 -0.2594 0.3438 -0.6473 17398TIP3 H1 6817 3.192 7.762 1.367 -0.0528 -0.6336 -2.6301 17398TIP3 H2 6818 3.259 7.630 1.397 -0.6132 -0.4137 -0.1779 17399TIP3 OH2 6819 2.488 5.351 0.589 0.1042 0.1556 0.2272 17399TIP3 H1 6820 2.528 5.417 0.532 -0.9634 0.0335 -0.6893 17399TIP3 H2 6821 2.396 5.375 0.593 0.1050 -0.0252 1.6729 17400TIP3 OH2 6822 3.495 3.736 21.553 -0.0230 -0.4646 0.2641 17400TIP3 H1 6823 3.494 3.697 21.466 -0.4066 1.3041 -0.5577 17400TIP3 H2 6824 3.405 3.764 21.568 0.6602 2.1734 -0.1877 17401TIP3 OH2 6825 5.844 7.359 0.230 0.1942 -0.0255 -0.3541 17401TIP3 H1 6826 5.822 7.313 0.148 1.3269 0.8447 -1.1903 17401TIP3 H2 6827 5.918 7.309 0.265 1.1503 0.8554 -1.0438 17402TIP3 OH2 6828 10.520 0.591 22.150 -0.1021 0.0800 -0.2373 17402TIP3 H1 6829 10.476 0.665 22.108 1.6293 2.2518 1.4648 17402TIP3 H2 6830 10.589 0.567 22.088 -0.3630 0.2553 -0.5991 17403TIP3 OH2 6831 10.328 11.525 20.787 -0.5209 -0.3869 0.7065 17403TIP3 H1 6832 10.319 11.608 20.741 -0.6463 -0.1787 1.0968 17403TIP3 H2 6833 10.279 11.538 20.868 0.4721 -0.4236 1.3261 17404TIP3 OH2 6834 5.989 2.447 2.046 -0.1573 0.2404 0.0918 17404TIP3 H1 6835 5.924 2.378 2.052 -1.1406 1.1340 0.0716 17404TIP3 H2 6836 6.022 2.457 2.135 -0.8010 0.4777 0.3080 17405TIP3 OH2 6837 3.357 1.148 19.539 0.1825 0.1027 0.4048 17405TIP3 H1 6838 3.282 1.202 19.562 -2.3144 -3.4857 1.4664 17405TIP3 H2 6839 3.338 1.115 19.452 0.3351 -1.0598 0.7882 17406TIP3 OH2 6840 10.893 4.443 0.150 -0.2573 -0.0149 -0.3588 17406TIP3 H1 6841 10.837 4.366 0.157 -0.4268 0.2653 2.1788 17406TIP3 H2 6842 10.978 4.409 0.122 0.1692 -1.4637 2.3934 17407TIP3 OH2 6843 2.592 5.209 19.866 0.3382 0.2049 -0.1043 17407TIP3 H1 6844 2.597 5.228 19.960 0.1793 -0.8211 0.1265 17407TIP3 H2 6845 2.670 5.251 19.829 -0.2512 1.7099 0.2744 17408TIP3 OH2 6846 5.709 4.012 20.698 0.5002 0.2005 -0.2046 17408TIP3 H1 6847 5.701 4.107 20.685 0.8539 0.0732 -1.5348 17408TIP3 H2 6848 5.626 3.986 20.738 0.3406 1.0447 0.0465 17409TIP3 OH2 6849 9.067 2.941 2.056 -0.5675 -0.4626 -0.0162 17409TIP3 H1 6850 9.135 2.973 2.115 -1.5004 0.6478 0.4976 17409TIP3 H2 6851 8.991 2.927 2.112 -0.8327 -1.5164 -0.6079 17410TIP3 OH2 6852 11.214 5.817 2.976 -0.1730 0.0748 -0.0166 17410TIP3 H1 6853 11.281 5.767 3.023 0.3305 -1.3982 -2.1751 17410TIP3 H2 6854 11.150 5.752 2.947 -1.4090 1.1748 0.0891 17411TIP3 OH2 6855 1.326 6.925 2.074 -0.5695 0.0398 0.2064 17411TIP3 H1 6856 1.366 6.851 2.119 -2.0431 -2.2799 -2.0192 17411TIP3 H2 6857 1.241 6.937 2.117 -0.6783 -0.1049 0.0307 17412TIP3 OH2 6858 2.284 5.716 3.596 0.4686 -0.0306 0.1662 17412TIP3 H1 6859 2.232 5.794 3.614 -0.4536 -0.4750 -0.4749 17412TIP3 H2 6860 2.305 5.681 3.683 -1.5481 -0.6309 0.4722 17413TIP3 OH2 6861 4.409 2.242 21.194 -0.3712 0.0288 -0.0479 17413TIP3 H1 6862 4.458 2.161 21.209 -0.3683 0.1195 0.4595 17413TIP3 H2 6863 4.359 2.254 21.274 -1.1615 -0.0138 -0.5260 17414TIP3 OH2 6864 1.740 5.844 22.183 -0.1812 0.0505 -0.3143 17414TIP3 H1 6865 1.679 5.775 22.209 -0.7467 0.0702 -1.4944 17414TIP3 H2 6866 1.827 5.810 22.206 -0.4865 -0.8730 -0.4964 17415TIP3 OH2 6867 10.009 9.568 0.567 -0.3502 -0.2563 -0.2662 17415TIP3 H1 6868 10.042 9.616 0.491 0.1309 -1.8420 -1.0957 17415TIP3 H2 6869 10.076 9.502 0.584 -1.0366 -0.6953 0.7989 17416TIP3 OH2 6870 2.537 3.859 20.880 -0.2299 -0.1474 0.3928 17416TIP3 H1 6871 2.508 3.782 20.929 -0.8602 -0.2099 -0.0521 17416TIP3 H2 6872 2.582 3.914 20.944 -0.2813 -0.6214 0.8408 17417TIP3 OH2 6873 -0.006 2.394 3.980 -0.0294 -0.9520 -0.0159 17417TIP3 H1 6874 0.087 2.406 4.001 -0.1969 -0.9157 0.7356 17417TIP3 H2 6875 -0.026 2.306 4.013 -0.8322 -0.0748 1.9743 17418TIP3 OH2 6876 2.727 6.352 20.931 0.3851 -0.0213 0.4483 17418TIP3 H1 6877 2.705 6.308 21.013 1.6762 -1.0464 0.2830 17418TIP3 H2 6878 2.649 6.341 20.876 0.2418 -1.0834 0.8391 17419TIP3 OH2 6879 10.173 5.761 19.654 -0.5109 0.0195 -0.4110 17419TIP3 H1 6880 10.177 5.666 19.664 -0.8724 -0.0736 -1.0828 17419TIP3 H2 6881 10.224 5.779 19.575 1.1125 0.5814 0.7142 17420TIP3 OH2 6882 0.283 8.712 22.437 0.5460 -0.2037 -0.0082 17420TIP3 H1 6883 0.268 8.663 22.356 -1.8430 -1.4256 1.0850 17420TIP3 H2 6884 0.256 8.801 22.416 -1.7322 -0.8668 -0.1531 17421TIP3 OH2 6885 8.126 7.068 21.661 -0.1758 -0.1143 0.4471 17421TIP3 H1 6886 8.141 7.162 21.652 1.4386 -0.3705 0.1957 17421TIP3 H2 6887 8.037 7.061 21.697 -0.7515 1.4585 -0.5569 17422TIP3 OH2 6888 4.032 8.992 19.785 -0.5652 0.4549 -0.1701 17422TIP3 H1 6889 3.964 9.041 19.831 -1.5968 -0.8039 -0.2729 17422TIP3 H2 6890 4.111 9.044 19.796 -1.5974 2.1501 -0.3300 17423TIP3 OH2 6891 6.307 2.397 3.039 -0.4528 -0.1339 -1.0946 17423TIP3 H1 6892 6.330 2.321 3.092 0.9989 0.8826 -0.1923 17423TIP3 H2 6893 6.346 2.380 2.953 -0.2542 -0.4771 -0.9376 17424TIP3 OH2 6894 5.938 7.731 20.162 -0.6252 0.7907 -0.9599 17424TIP3 H1 6895 5.906 7.731 20.252 -1.5169 -0.6506 -1.2476 17424TIP3 H2 6896 5.870 7.686 20.112 -0.3163 1.8817 -2.4380 17425TIP3 OH2 6897 11.370 5.388 2.795 0.0943 0.1004 -0.1244 17425TIP3 H1 6898 11.340 5.304 2.759 -0.3896 -0.1423 0.8275 17425TIP3 H2 6899 11.465 5.380 2.798 0.1903 0.2811 -1.7131 17426TIP3 OH2 6900 8.538 11.249 2.115 0.6334 -0.1087 -0.2668 17426TIP3 H1 6901 8.599 11.322 2.105 -0.2958 0.5527 -1.4921 17426TIP3 H2 6902 8.548 11.199 2.034 -0.3330 -0.0580 -0.4324 17427TIP3 OH2 6903 4.889 8.650 0.490 0.0145 -0.5000 -0.2357 17427TIP3 H1 6904 4.826 8.678 0.425 -1.3159 -0.1198 1.1629 17427TIP3 H2 6905 4.842 8.655 0.573 2.7305 2.8387 1.3323 17428TIP3 OH2 6906 9.556 3.577 21.395 -0.3893 0.3101 0.1135 17428TIP3 H1 6907 9.637 3.527 21.402 0.3673 1.7053 2.1681 17428TIP3 H2 6908 9.487 3.514 21.421 0.1739 -0.4748 -0.2478 17429TIP3 OH2 6909 2.214 11.533 20.433 0.3549 0.0097 0.3803 17429TIP3 H1 6910 2.304 11.534 20.401 0.7619 0.6696 1.4976 17429TIP3 H2 6911 2.175 11.455 20.392 1.0951 0.3123 -0.9788 17430TIP3 OH2 6912 7.877 7.948 2.592 0.1560 -0.0021 -0.1320 17430TIP3 H1 6913 7.907 8.025 2.543 1.0951 0.3093 0.9043 17430TIP3 H2 6914 7.796 7.976 2.633 1.1524 0.9177 1.3144 17431TIP3 OH2 6915 7.014 11.084 1.585 0.8505 -0.2885 0.0329 17431TIP3 H1 6916 6.963 11.042 1.655 0.4007 1.9033 1.1078 17431TIP3 H2 6917 7.009 11.178 1.605 1.2081 0.3697 -2.6275 17432TIP3 OH2 6918 3.812 1.674 22.383 -0.3061 -0.0550 -0.4376 17432TIP3 H1 6919 3.888 1.626 22.351 0.0002 -0.7580 1.2487 17432TIP3 H2 6920 3.774 1.618 22.450 -1.8907 0.6199 -0.7320 17433TIP3 OH2 6921 2.779 2.335 20.100 0.5468 -1.0046 0.6634 17433TIP3 H1 6922 2.816 2.417 20.132 0.0658 -0.6446 0.3177 17433TIP3 H2 6923 2.750 2.289 20.180 -0.4328 -0.2202 0.7867 17434TIP3 OH2 6924 8.760 2.552 22.258 -0.3431 -0.2823 0.3732 17434TIP3 H1 6925 8.776 2.646 22.244 1.6350 -0.4811 1.0025 17434TIP3 H2 6926 8.679 2.549 22.310 -0.6317 1.0473 0.0368 17435TIP3 OH2 6927 6.909 1.456 20.557 -0.5016 0.3811 0.3151 17435TIP3 H1 6928 7.000 1.476 20.536 -0.7147 1.6292 0.5033 17435TIP3 H2 6929 6.913 1.403 20.636 0.1367 -1.2960 -0.7957 17436TIP3 OH2 6930 6.624 0.049 2.615 -0.1292 -0.0332 0.5514 17436TIP3 H1 6931 6.702 0.094 2.580 -0.4026 -0.9822 -1.4461 17436TIP3 H2 6932 6.580 0.014 2.537 -2.7591 0.7489 1.6050 17437TIP3 OH2 6933 1.565 10.824 21.399 0.0927 0.2058 -0.1231 17437TIP3 H1 6934 1.614 10.745 21.379 0.3507 0.7661 -1.8937 17437TIP3 H2 6935 1.627 10.881 21.444 0.5362 0.2016 -0.7209 17438TIP3 OH2 6936 4.171 7.910 20.529 -0.0783 -0.3468 -0.2788 17438TIP3 H1 6937 4.258 7.871 20.519 -0.1464 -0.7605 0.5851 17438TIP3 H2 6938 4.111 7.839 20.510 -0.2067 -0.4409 0.4214 17439TIP3 OH2 6939 5.838 4.037 20.981 -0.2984 0.2102 -0.4049 17439TIP3 H1 6940 5.754 4.082 20.973 0.2226 1.0707 -1.2754 17439TIP3 H2 6941 5.849 3.991 20.898 0.5670 0.9594 -0.7200 17440TIP3 OH2 6942 8.295 4.677 4.216 0.8958 0.5535 0.2221 17440TIP3 H1 6943 8.384 4.710 4.202 0.6754 0.6901 -0.8930 17440TIP3 H2 6944 8.307 4.587 4.245 1.3841 0.4774 -0.2145 17441TIP3 OH2 6945 5.940 9.788 1.330 -0.0062 -0.4870 -0.1228 17441TIP3 H1 6946 5.911 9.724 1.396 -1.1216 -0.0808 -0.1984 17441TIP3 H2 6947 5.915 9.749 1.247 2.5005 -1.5692 -0.4364 17442TIP3 OH2 6948 0.549 0.613 2.027 -0.1393 0.7999 0.0232 17442TIP3 H1 6949 0.525 0.652 1.942 -1.5920 -0.1146 -0.0158 17442TIP3 H2 6950 0.504 0.529 2.028 0.2998 0.5645 1.4904 17443TIP3 OH2 6951 3.837 9.292 0.394 -0.4948 -0.0991 0.2608 17443TIP3 H1 6952 3.819 9.233 0.321 0.0840 0.1489 -0.0868 17443TIP3 H2 6953 3.849 9.378 0.353 -1.9339 0.3948 0.8105 17444TIP3 OH2 6954 7.497 9.113 21.998 -0.1589 0.1445 0.4912 17444TIP3 H1 6955 7.563 9.059 22.041 0.4620 0.6282 0.1566 17444TIP3 H2 6956 7.424 9.115 22.060 0.0360 -0.6057 0.7473 17445TIP3 OH2 6957 8.449 3.816 1.290 -0.2235 0.5244 0.1626 17445TIP3 H1 6958 8.442 3.725 1.319 -0.0793 0.2648 -0.5894 17445TIP3 H2 6959 8.519 3.852 1.344 0.9612 -0.3279 -0.7532 17446TIP3 OH2 6960 11.569 8.180 19.791 0.1393 0.0207 -0.2031 17446TIP3 H1 6961 11.531 8.094 19.804 0.2283 0.0799 0.4810 17446TIP3 H2 6962 11.559 8.224 19.875 0.5812 0.4853 -0.3861 17447TIP3 OH2 6963 3.781 4.165 1.124 0.1128 -0.3789 0.2417 17447TIP3 H1 6964 3.736 4.194 1.203 0.0932 -1.5722 0.6956 17447TIP3 H2 6965 3.724 4.193 1.052 0.9533 2.2340 0.4906 17448TIP3 OH2 6966 4.763 11.008 2.833 0.2692 -0.1791 0.0070 17448TIP3 H1 6967 4.756 11.062 2.754 -0.8414 -0.6568 -0.2283 17448TIP3 H2 6968 4.674 11.003 2.867 0.5569 -0.9033 0.6765 17449TIP3 OH2 6969 0.850 4.882 20.448 -0.3927 0.0098 0.0436 17449TIP3 H1 6970 0.822 4.868 20.358 -0.6258 0.0012 0.1147 17449TIP3 H2 6971 0.792 4.826 20.500 -0.5669 0.3688 0.2372 17450TIP3 OH2 6972 2.490 11.526 0.753 -0.0657 0.1560 -1.0189 17450TIP3 H1 6973 2.586 11.520 0.760 0.0671 0.9941 -1.9353 17450TIP3 H2 6974 2.464 11.564 0.837 0.5953 1.5143 -1.3896 17451TIP3 OH2 6975 7.402 5.806 2.785 0.0594 0.3124 -0.1722 17451TIP3 H1 6976 7.438 5.806 2.874 2.6508 -0.3368 -1.1458 17451TIP3 H2 6977 7.468 5.851 2.732 -1.4025 0.6305 -1.8167 17452TIP3 OH2 6978 9.036 8.060 21.368 -0.0174 0.0560 0.4310 17452TIP3 H1 6979 8.965 8.024 21.422 -0.6263 -0.9094 -0.9370 17452TIP3 H2 6980 9.025 8.016 21.284 1.1701 1.1896 -0.3386 17453TIP3 OH2 6981 2.148 4.359 21.469 -0.2296 0.1189 0.1069 17453TIP3 H1 6982 2.170 4.392 21.556 3.7819 0.4948 -0.8474 17453TIP3 H2 6983 2.153 4.264 21.476 0.8612 0.1736 0.1532 17454TIP3 OH2 6984 5.654 0.234 3.329 0.6393 0.5401 0.7685 17454TIP3 H1 6985 5.680 0.193 3.412 0.1395 -0.1478 0.5953 17454TIP3 H2 6986 5.600 0.168 3.286 -1.0249 1.7460 0.9007 17455TIP3 OH2 6987 7.484 9.229 20.955 -0.2650 -0.1057 -0.4764 17455TIP3 H1 6988 7.495 9.170 21.030 0.0150 0.0792 -0.3679 17455TIP3 H2 6989 7.554 9.294 20.966 -1.8991 1.5969 0.6766 17456TIP3 OH2 6990 3.185 6.545 20.582 -0.2677 -0.5680 0.2294 17456TIP3 H1 6991 3.134 6.604 20.638 -0.2222 1.1661 -1.4587 17456TIP3 H2 6992 3.200 6.595 20.502 0.3523 -2.6631 -1.0362 17457TIP3 OH2 6993 3.316 7.780 1.812 0.1323 -0.2720 0.4530 17457TIP3 H1 6994 3.257 7.846 1.847 0.2453 0.2094 -0.2554 17457TIP3 H2 6995 3.269 7.697 1.822 -0.7769 0.1389 -0.3729 17458TIP3 OH2 6996 5.236 11.103 2.357 -0.0706 0.1556 0.3816 17458TIP3 H1 6997 5.277 11.129 2.274 0.6146 -0.6424 0.4651 17458TIP3 H2 6998 5.283 11.025 2.384 -1.5888 -0.7569 0.5279 17459TIP3 OH2 6999 3.229 0.194 22.331 0.4552 -0.2794 0.0133 17459TIP3 H1 7000 3.303 0.150 22.289 0.3964 -1.8140 1.4141 17459TIP3 H2 7001 3.171 0.123 22.357 -1.8484 0.9184 -1.5617 17460TIP3 OH2 7002 3.614 7.881 19.845 -0.1971 -0.3454 0.0829 17460TIP3 H1 7003 3.604 7.962 19.795 0.3663 -1.8180 -2.6293 17460TIP3 H2 7004 3.597 7.906 19.936 3.2923 3.5479 -0.0476 17461TIP3 OH2 7005 6.575 9.928 19.983 -0.0381 0.0334 -0.0001 17461TIP3 H1 7006 6.521 9.991 20.031 -0.6634 0.5755 -1.3467 17461TIP3 H2 7007 6.550 9.941 19.891 0.1995 -1.8395 -0.3635 17462TIP3 OH2 7008 11.206 3.469 0.960 -0.7283 -0.0127 0.6535 17462TIP3 H1 7009 11.221 3.559 0.931 -1.3309 -0.0751 0.1382 17462TIP3 H2 7010 11.111 3.459 0.960 -0.6553 -0.9142 -0.1497 17463TIP3 OH2 7011 5.056 5.858 1.878 -0.0485 -0.8315 0.4997 17463TIP3 H1 7012 5.149 5.842 1.868 0.0233 0.2241 -0.7454 17463TIP3 H2 7013 5.024 5.876 1.789 -1.1612 0.2058 1.0687 17464TIP3 OH2 7014 5.910 4.444 20.707 0.1756 0.0509 -0.1266 17464TIP3 H1 7015 5.942 4.534 20.695 -2.8416 1.3636 0.7622 17464TIP3 H2 7016 5.947 4.417 20.791 0.4814 0.7764 -0.0138 17465TIP3 OH2 7017 0.576 9.190 3.442 -0.2338 -0.0409 -0.1274 17465TIP3 H1 7018 0.636 9.129 3.485 -0.7050 0.1960 0.8958 17465TIP3 H2 7019 0.552 9.252 3.511 0.6126 1.6177 -1.2535 17466TIP3 OH2 7020 4.521 8.938 2.610 -0.4585 -0.0086 0.4793 17466TIP3 H1 7021 4.450 8.874 2.605 -0.4641 -0.0407 0.9048 17466TIP3 H2 7022 4.595 8.890 2.648 -0.3616 0.1518 0.4988 17467TIP3 OH2 7023 7.578 9.681 2.292 -0.4796 0.0915 0.1298 17467TIP3 H1 7024 7.549 9.716 2.208 0.8128 2.3243 0.5449 17467TIP3 H2 7025 7.651 9.623 2.269 -0.0310 0.8084 -0.2705 17468TIP3 OH2 7026 7.360 11.375 0.963 0.7454 -0.2741 0.4366 17468TIP3 H1 7027 7.300 11.304 0.983 1.2437 -1.0527 -0.7397 17468TIP3 H2 7028 7.329 11.411 0.880 2.5951 -1.5492 -0.8935 17469TIP3 OH2 7029 10.814 5.498 0.027 0.9022 -0.3592 0.0444 17469TIP3 H1 7030 10.752 5.558 -0.014 2.6075 0.0140 -2.2082 17469TIP3 H2 7031 10.760 5.437 0.076 -1.0757 1.2297 -0.0322 17470TIP3 OH2 7032 9.078 8.155 0.060 0.1494 0.0522 0.0694 17470TIP3 H1 7033 9.097 8.070 0.100 -0.2566 -0.8589 -1.5682 17470TIP3 H2 7034 9.030 8.203 0.127 0.4311 -0.9853 1.0456 17471TIP3 OH2 7035 10.597 7.548 3.829 -0.1298 -0.2664 0.1439 17471TIP3 H1 7036 10.673 7.597 3.861 -1.3629 2.4825 -0.8643 17471TIP3 H2 7037 10.562 7.505 3.907 1.0970 0.3525 1.0793 17472TIP3 OH2 7038 8.497 3.589 20.818 0.1721 -0.0183 -0.8165 17472TIP3 H1 7039 8.544 3.577 20.900 1.5633 -0.8110 -1.6784 17472TIP3 H2 7040 8.542 3.661 20.774 -0.4774 0.3173 -0.9530 17473TIP3 OH2 7041 5.114 7.584 3.570 -0.3107 -0.2278 0.1848 17473TIP3 H1 7042 5.054 7.526 3.524 0.8054 -0.6156 -0.8283 17473TIP3 H2 7043 5.184 7.527 3.602 1.9010 0.6819 -2.6012 17474TIP3 OH2 7044 1.458 4.557 19.719 0.7618 0.0922 -0.1552 17474TIP3 H1 7045 1.473 4.469 19.753 2.3684 0.6095 0.5602 17474TIP3 H2 7046 1.544 4.599 19.721 0.2521 1.3124 -1.5899 17475TIP3 OH2 7047 8.452 1.290 22.498 0.1598 0.2378 0.5223 17475TIP3 H1 7048 8.360 1.307 22.518 -0.4704 -0.6170 -1.4378 17475TIP3 H2 7049 8.450 1.225 22.427 2.2793 -0.0109 0.6243 17476TIP3 OH2 7050 8.674 8.391 1.281 -0.0673 0.1853 0.0705 17476TIP3 H1 7051 8.665 8.298 1.258 1.3189 -0.3461 1.5088 17476TIP3 H2 7052 8.649 8.395 1.373 2.0628 0.7777 0.6851 17477TIP3 OH2 7053 3.305 1.555 18.971 -0.2923 0.3682 0.7258 17477TIP3 H1 7054 3.229 1.613 18.978 -1.4720 -0.9003 -0.8697 17477TIP3 H2 7055 3.286 1.484 19.032 -0.0971 0.3499 0.7646 17478TIP3 OH2 7056 7.914 3.695 3.256 0.5029 0.1996 0.3514 17478TIP3 H1 7057 7.819 3.707 3.261 0.4530 -0.4007 0.8825 17478TIP3 H2 7058 7.949 3.753 3.323 0.6160 1.4731 -0.7600 17479TIP3 OH2 7059 10.669 7.534 3.207 -0.0962 0.1871 0.1137 17479TIP3 H1 7060 10.700 7.560 3.294 1.6328 0.2950 -0.4942 17479TIP3 H2 7061 10.708 7.598 3.147 -0.3067 -0.5565 -0.8542 17480TIP3 OH2 7062 7.500 8.932 1.634 -0.0922 -0.7145 -0.3218 17480TIP3 H1 7063 7.557 8.892 1.568 -0.6037 -2.0977 0.0196 17480TIP3 H2 7064 7.500 9.025 1.614 1.5701 -0.8048 -0.8628 17481TIP3 OH2 7065 5.645 1.228 1.352 0.3131 0.3950 -0.1449 17481TIP3 H1 7066 5.622 1.251 1.262 2.8684 1.2634 -0.6681 17481TIP3 H2 7067 5.657 1.312 1.396 -0.3975 -0.0243 0.9092 17482TIP3 OH2 7068 7.165 8.410 4.361 -0.1644 0.3093 -0.1721 17482TIP3 H1 7069 7.086 8.463 4.347 -0.8243 -0.2407 1.2232 17482TIP3 H2 7070 7.165 8.392 4.455 1.4950 0.0598 -0.1903 17483TIP3 OH2 7071 4.390 1.341 21.230 -0.1879 0.1822 -0.0987 17483TIP3 H1 7072 4.478 1.314 21.205 -0.3928 0.0182 -0.6424 17483TIP3 H2 7073 4.332 1.300 21.166 -0.6084 0.8230 -0.1390 17484TIP3 OH2 7074 1.612 6.681 1.265 0.4867 -0.3616 0.2917 17484TIP3 H1 7075 1.701 6.690 1.231 0.5232 -2.2578 -0.2161 17484TIP3 H2 7076 1.562 6.748 1.219 1.6514 0.8394 0.7047 17485TIP3 OH2 7077 0.880 1.248 0.020 -0.2342 -0.3677 0.0414 17485TIP3 H1 7078 0.811 1.280 0.079 0.7726 -0.6452 1.4046 17485TIP3 H2 7079 0.891 1.156 0.043 1.9373 0.1222 1.2722 17486TIP3 OH2 7080 6.314 10.301 3.410 -0.7253 0.2450 0.6679 17486TIP3 H1 7081 6.372 10.281 3.484 1.5548 -1.4877 -1.4281 17486TIP3 H2 7082 6.282 10.216 3.381 -0.9110 0.7951 -0.8292 17487TIP3 OH2 7083 10.064 2.886 19.807 1.0309 -0.3430 -0.3214 17487TIP3 H1 7084 10.026 2.808 19.767 1.8808 -0.1719 -1.5064 17487TIP3 H2 7085 10.032 2.884 19.897 1.8372 -2.6150 -0.0154 17488TIP3 OH2 7086 1.460 2.958 1.929 0.3852 0.1153 -0.1140 17488TIP3 H1 7087 1.417 3.016 1.991 1.6525 2.6101 -1.4041 17488TIP3 H2 7088 1.389 2.909 1.887 -1.0195 2.4243 -0.5687 17489TIP3 OH2 7089 3.007 2.954 2.856 0.0682 -0.6796 0.3352 17489TIP3 H1 7090 2.999 2.954 2.760 0.5900 2.0820 0.2296 17489TIP3 H2 7091 2.931 3.003 2.886 1.4762 1.1057 1.1079 17490TIP3 OH2 7092 10.596 0.258 21.113 -0.2850 -0.1828 -0.0372 17490TIP3 H1 7093 10.576 0.169 21.086 0.6338 -0.5797 0.5318 17490TIP3 H2 7094 10.553 0.268 21.198 2.4525 -1.3240 1.5899 17491TIP3 OH2 7095 4.961 5.221 0.629 0.2426 -0.1888 -0.4278 17491TIP3 H1 7096 5.020 5.152 0.659 2.0920 1.3624 -0.3730 17491TIP3 H2 7097 4.927 5.189 0.546 -2.1918 -2.9577 1.3889 17492TIP3 OH2 7098 0.749 6.771 20.982 -0.2760 0.5565 0.3802 17492TIP3 H1 7099 0.829 6.755 20.931 -0.6318 1.5812 -0.5393 17492TIP3 H2 7100 0.710 6.684 20.994 1.3414 -0.0584 1.4963 17493TIP3 OH2 7101 5.138 6.180 20.444 0.4967 -0.1026 0.1496 17493TIP3 H1 7102 5.121 6.124 20.367 1.2132 0.2514 -0.2729 17493TIP3 H2 7103 5.068 6.245 20.441 -0.1622 -0.7761 0.4660 17494TIP3 OH2 7104 1.331 0.077 0.899 0.1039 -0.3466 0.0297 17494TIP3 H1 7105 1.300 0.103 0.812 0.1021 -1.5303 -0.3337 17494TIP3 H2 7106 1.273 0.123 0.959 -0.0715 0.2662 -0.5931 17495TIP3 OH2 7107 2.653 8.797 19.412 -0.5828 -0.5712 -0.1961 17495TIP3 H1 7108 2.698 8.861 19.357 -2.7542 0.2215 -1.1965 17495TIP3 H2 7109 2.600 8.850 19.472 0.4423 -1.4485 1.5905 17496TIP3 OH2 7110 5.486 6.624 2.429 0.0287 0.8664 0.4668 17496TIP3 H1 7111 5.461 6.714 2.453 -0.8172 1.4767 -2.3171 17496TIP3 H2 7112 5.569 6.634 2.382 0.6714 -0.0268 1.3699 17497TIP3 OH2 7113 10.466 8.188 19.440 -0.0699 0.2936 -0.1148 17497TIP3 H1 7114 10.373 8.170 19.455 0.0780 -0.6096 -0.2128 17497TIP3 H2 7115 10.467 8.264 19.382 -0.8006 -0.9227 -1.7865 17498TIP3 OH2 7116 4.077 8.705 18.927 0.0511 -0.0391 0.1216 17498TIP3 H1 7117 4.014 8.654 18.977 0.7703 -1.8124 -0.6818 17498TIP3 H2 7118 4.027 8.778 18.892 -0.8005 0.3803 2.0957 17499TIP3 OH2 7119 8.885 4.826 20.317 0.2665 0.0960 -0.0150 17499TIP3 H1 7120 8.838 4.901 20.353 -1.1823 -0.9850 0.4757 17499TIP3 H2 7121 8.927 4.785 20.393 -2.5392 -2.0100 0.5855 17500TIP3 OH2 7122 0.258 3.730 0.311 -0.4441 0.2726 -0.0958 17500TIP3 H1 7123 0.282 3.795 0.377 -0.6228 0.4414 -0.1951 17500TIP3 H2 7124 0.273 3.774 0.227 1.9302 -0.6752 -0.2485 17501TIP3 OH2 7125 10.886 11.522 3.655 -0.0245 0.3697 0.4835 17501TIP3 H1 7126 10.864 11.466 3.729 1.4657 0.7111 1.2276 17501TIP3 H2 7127 10.978 11.544 3.668 0.5778 -0.3315 -1.9794 17502TIP3 OH2 7128 7.632 9.636 21.779 0.1949 -0.5281 0.3671 17502TIP3 H1 7129 7.538 9.641 21.800 0.2136 -1.1664 0.6101 17502TIP3 H2 7130 7.668 9.573 21.841 0.9068 0.1537 0.6607 17503TIP3 OH2 7131 10.023 5.681 21.722 -0.1836 -0.0270 -0.2284 17503TIP3 H1 7132 9.986 5.732 21.650 -0.8186 0.6942 0.5947 17503TIP3 H2 7133 9.975 5.598 21.719 -0.5596 0.1906 -0.3270 17504TIP3 OH2 7134 1.514 0.660 2.530 -0.1198 0.6358 0.0427 17504TIP3 H1 7135 1.483 0.720 2.463 -0.0184 0.1257 -0.4665 17504TIP3 H2 7136 1.442 0.655 2.593 0.0999 1.7436 0.4111 17505TIP3 OH2 7137 10.224 3.699 0.920 0.7123 -0.1578 0.1989 17505TIP3 H1 7138 10.140 3.680 0.963 -0.7967 5.4188 0.4128 17505TIP3 H2 7139 10.284 3.720 0.992 1.5286 -1.3713 -0.0948 17506TIP3 OH2 7140 1.683 2.951 20.795 0.1778 -0.4881 0.4130 17506TIP3 H1 7141 1.704 2.897 20.720 0.7420 -0.1081 0.2845 17506TIP3 H2 7142 1.644 3.030 20.758 1.3270 0.1162 0.4288 17507TIP3 OH2 7143 4.652 4.409 1.426 0.3764 0.3051 0.2429 17507TIP3 H1 7144 4.628 4.467 1.498 -0.9661 1.5687 -1.1469 17507TIP3 H2 7145 4.739 4.376 1.450 0.1264 0.9576 2.2387 17508TIP3 OH2 7146 7.719 11.547 19.182 -0.0795 0.2413 -0.5679 17508TIP3 H1 7147 7.736 11.506 19.266 -0.1945 -1.3126 -1.2748 17508TIP3 H2 7148 7.787 11.514 19.124 -0.5223 0.5940 -1.3100 17509TIP3 OH2 7149 9.314 10.542 21.626 -0.1985 0.4424 0.3662 17509TIP3 H1 7150 9.265 10.603 21.681 -0.0706 1.1535 -0.2914 17509TIP3 H2 7151 9.404 10.574 21.629 0.1588 -0.5800 1.1862 17510TIP3 OH2 7152 6.632 5.848 21.270 -0.0861 -0.2611 -1.1724 17510TIP3 H1 7153 6.567 5.907 21.310 0.5074 -1.1982 1.3831 17510TIP3 H2 7154 6.672 5.900 21.201 -1.6888 1.2616 -1.0313 17511TIP3 OH2 7155 3.343 7.317 3.468 -0.1916 0.1471 -0.5337 17511TIP3 H1 7156 3.315 7.227 3.482 -1.6059 0.7188 0.6145 17511TIP3 H2 7157 3.355 7.324 3.373 -1.1444 -0.9555 -0.7537 17512TIP3 OH2 7158 6.507 5.289 1.112 0.5707 0.0597 -0.2152 17512TIP3 H1 7159 6.599 5.263 1.111 0.7675 0.7372 -0.0054 17512TIP3 H2 7160 6.493 5.325 1.200 0.1724 0.2084 -0.3358 17513TIP3 OH2 7161 7.788 9.771 21.629 -0.5766 -0.4154 -0.5596 17513TIP3 H1 7162 7.801 9.866 21.632 1.4032 -0.6644 0.3426 17513TIP3 H2 7163 7.708 9.755 21.679 0.0606 0.6344 0.8419 17514TIP3 OH2 7164 11.015 1.721 1.103 0.3840 0.2300 -0.2314 17514TIP3 H1 7165 10.953 1.766 1.045 1.1155 2.1487 0.3957 17514TIP3 H2 7166 10.961 1.658 1.152 -0.9335 1.2999 -0.2529 17515TIP3 OH2 7167 4.361 7.785 1.731 0.9704 0.2281 -0.7384 17515TIP3 H1 7168 4.359 7.811 1.639 1.0034 1.2586 -0.4593 17515TIP3 H2 7169 4.330 7.862 1.779 -0.3950 -0.7350 0.0265 17516TIP3 OH2 7170 5.519 6.195 0.488 -0.4401 -0.0583 0.1959 17516TIP3 H1 7171 5.563 6.233 0.564 0.5865 -2.4808 0.9054 17516TIP3 H2 7172 5.589 6.148 0.441 -1.2089 0.7259 -1.8418 17517TIP3 OH2 7173 6.506 8.099 20.076 -0.3365 -0.5831 0.3741 17517TIP3 H1 7174 6.475 8.017 20.037 0.6298 -1.1541 0.7742 17517TIP3 H2 7175 6.481 8.091 20.168 1.6056 -1.4124 0.8890 17518TIP3 OH2 7176 10.886 8.666 21.357 -0.3001 0.1942 0.7573 17518TIP3 H1 7177 10.841 8.702 21.280 0.3722 1.0250 0.7409 17518TIP3 H2 7178 10.977 8.692 21.346 0.0375 -0.7440 1.2221 17519TIP3 OH2 7179 5.152 3.259 2.223 -0.5704 -0.0314 -0.0415 17519TIP3 H1 7180 5.220 3.299 2.169 0.0247 0.2068 0.8601 17519TIP3 H2 7181 5.126 3.327 2.284 -2.0506 0.0631 -0.7249 17520TIP3 OH2 7182 6.797 9.999 18.985 0.5192 0.0444 -0.4304 17520TIP3 H1 7183 6.832 9.977 18.899 -0.4051 0.6730 -0.9816 17520TIP3 H2 7184 6.835 10.085 19.005 2.9106 -1.2178 1.0444 17521TIP3 OH2 7185 9.699 10.328 21.023 0.2894 -0.2542 1.0126 17521TIP3 H1 7186 9.638 10.401 21.031 0.0963 -0.5187 2.0078 17521TIP3 H2 7187 9.646 10.255 20.991 0.3582 -0.1395 0.6263 17522TIP3 OH2 7188 2.942 4.415 20.322 0.0840 0.2080 0.7278 17522TIP3 H1 7189 2.889 4.344 20.284 -2.3488 1.5134 1.5079 17522TIP3 H2 7190 3.031 4.396 20.292 -0.9988 -1.2843 -1.9286 17523TIP3 OH2 7191 0.259 4.409 20.684 -0.0144 0.3589 -0.1681 17523TIP3 H1 7192 0.179 4.407 20.631 1.3901 -0.2697 -2.4214 17523TIP3 H2 7193 0.232 4.378 20.770 -2.5868 2.1713 -0.2252 17524TIP3 OH2 7194 2.717 6.506 22.047 -0.0989 0.2580 -0.0029 17524TIP3 H1 7195 2.694 6.419 22.016 -0.9579 0.4761 -0.0175 17524TIP3 H2 7196 2.679 6.565 21.981 0.3128 0.6493 0.1061 17525TIP3 OH2 7197 0.866 2.744 21.115 -0.6079 -0.1283 0.2092 17525TIP3 H1 7198 0.882 2.664 21.165 2.1329 0.6920 0.7950 17525TIP3 H2 7199 0.797 2.790 21.163 -2.3419 -2.1301 -0.2225 17526TIP3 OH2 7200 0.740 1.516 20.865 -0.2511 -0.0379 0.5054 17526TIP3 H1 7201 0.788 1.437 20.890 2.3130 2.0248 2.7152 17526TIP3 H2 7202 0.772 1.537 20.778 0.6780 -0.2787 0.7797 17527TIP3 OH2 7203 10.395 2.657 19.190 0.3338 -0.0022 0.6797 17527TIP3 H1 7204 10.421 2.715 19.118 -1.3104 1.2159 1.0053 17527TIP3 H2 7205 10.361 2.716 19.256 0.3669 -1.2373 1.8326 17528TIP3 OH2 7206 1.038 3.618 1.225 -0.1040 -0.2509 0.0367 17528TIP3 H1 7207 1.131 3.627 1.247 -0.4379 2.1159 0.8262 17528TIP3 H2 7208 0.993 3.622 1.310 -0.9844 -0.2831 -0.4137 17529TIP3 OH2 7209 4.338 5.886 2.791 0.1290 0.0163 -0.2774 17529TIP3 H1 7210 4.377 5.940 2.722 0.9947 -0.9359 -0.5593 17529TIP3 H2 7211 4.412 5.838 2.827 -0.7230 -1.5003 -0.4943 17530TIP3 OH2 7212 1.783 1.257 21.546 0.4674 -0.6499 0.6962 17530TIP3 H1 7213 1.740 1.178 21.578 0.1285 -0.7361 0.0451 17530TIP3 H2 7214 1.755 1.326 21.607 -0.9456 -0.6203 0.0502 17531TIP3 OH2 7215 8.347 4.864 1.377 0.3132 -0.2810 0.0526 17531TIP3 H1 7216 8.433 4.898 1.403 -1.1645 2.1845 2.1856 17531TIP3 H2 7217 8.331 4.791 1.437 0.4851 -0.0570 0.3738 17532TIP3 OH2 7218 0.225 4.047 20.443 0.1528 0.2500 -0.5090 17532TIP3 H1 7219 0.147 3.994 20.431 0.9351 -1.3369 0.8691 17532TIP3 H2 7220 0.266 4.050 20.357 0.7495 -2.6057 -0.4454 17533TIP3 OH2 7221 7.081 7.640 0.606 -0.5080 0.2583 0.0329 17533TIP3 H1 7222 7.105 7.715 0.661 -0.8270 0.6827 -0.3927 17533TIP3 H2 7223 7.147 7.639 0.537 -0.8589 0.5352 -0.3132 17534TIP3 OH2 7224 3.260 4.133 21.847 0.0743 -0.6718 -0.2125 17534TIP3 H1 7225 3.323 4.164 21.782 -0.0259 0.5720 0.2552 17534TIP3 H2 7226 3.178 4.123 21.799 -0.2701 1.2578 -0.1094 17535TIP3 OH2 7227 8.548 10.415 20.935 -0.0406 -0.1142 -0.0942 17535TIP3 H1 7228 8.517 10.475 21.003 1.3480 0.6794 -0.1250 17535TIP3 H2 7229 8.489 10.431 20.861 -0.4727 0.2862 0.3263 17536TIP3 OH2 7230 10.356 5.805 2.619 -0.8652 -0.3021 0.1251 17536TIP3 H1 7231 10.332 5.721 2.659 0.7100 -1.4750 -1.2326 17536TIP3 H2 7232 10.404 5.780 2.540 0.8138 1.8690 0.3858 17537TIP3 OH2 7233 10.163 11.569 2.615 0.5290 -0.3136 0.1733 17537TIP3 H1 7234 10.090 11.597 2.669 -0.5053 -0.6259 -1.0032 17537TIP3 H2 7235 10.230 11.540 2.677 -1.2127 -2.1793 1.2920 17538TIP3 OH2 7236 4.073 9.616 2.209 0.2360 0.5598 -0.0937 17538TIP3 H1 7237 4.052 9.671 2.285 0.6155 0.4153 0.1183 17538TIP3 H2 7238 4.091 9.678 2.139 0.9323 0.7144 0.2174 17539TIP3 OH2 7239 7.641 8.126 2.599 -0.1442 -0.1343 -0.3076 17539TIP3 H1 7240 7.627 8.181 2.677 -2.1312 0.2509 -0.9001 17539TIP3 H2 7241 7.672 8.188 2.532 -0.8686 0.0070 -0.5232 17540TIP3 OH2 7242 7.921 7.004 22.351 0.2289 0.0689 -0.2404 17540TIP3 H1 7243 7.886 7.039 22.270 0.5632 -0.6059 -0.6943 17540TIP3 H2 7244 7.860 7.033 22.419 0.3580 1.2808 -0.6184 17541TIP3 OH2 7245 2.432 10.336 2.664 -0.2564 0.2827 0.3857 17541TIP3 H1 7246 2.402 10.401 2.601 -1.3801 0.2192 0.8417 17541TIP3 H2 7247 2.354 10.311 2.714 0.6359 0.5419 2.0044 17542TIP3 OH2 7248 3.250 0.801 -0.003 0.0134 0.3330 0.0323 17542TIP3 H1 7249 3.160 0.785 -0.029 -0.0009 1.4406 -0.6772 17542TIP3 H2 7250 3.265 0.743 0.071 -0.8583 -0.8411 -0.6862 17543TIP3 OH2 7251 9.381 7.320 2.435 0.0647 0.1860 0.5104 17543TIP3 H1 7252 9.421 7.337 2.350 0.6758 -0.8951 0.5595 17543TIP3 H2 7253 9.289 7.301 2.416 0.5058 -1.4836 -0.0963 17544TIP3 OH2 7254 10.950 4.065 21.200 0.1609 -0.2978 0.4018 17544TIP3 H1 7255 11.038 4.035 21.224 -0.1422 -3.0817 -1.4697 17544TIP3 H2 7256 10.893 4.029 21.267 0.3177 0.8893 1.2070 17545TIP3 OH2 7257 3.334 4.105 2.515 0.3218 -0.2249 0.2156 17545TIP3 H1 7258 3.277 4.093 2.439 -0.8529 -0.0547 1.0517 17545TIP3 H2 7259 3.309 4.035 2.575 -0.9766 1.4586 1.7383 17546TIP3 OH2 7260 8.567 4.546 0.769 -0.3000 0.3460 0.1178 17546TIP3 H1 7261 8.506 4.606 0.726 -0.2497 -0.3922 -1.0295 17546TIP3 H2 7262 8.653 4.584 0.753 -0.3717 0.8937 0.9407 17547TIP3 OH2 7263 5.875 4.165 21.524 -0.8566 -0.0964 0.1938 17547TIP3 H1 7264 5.829 4.088 21.557 -0.4905 -1.6271 -2.6079 17547TIP3 H2 7265 5.855 4.168 21.431 1.5038 1.5117 -0.3724 17548TIP3 OH2 7266 8.529 4.972 3.456 -0.1659 -0.2193 -0.3314 17548TIP3 H1 7267 8.519 4.986 3.362 2.7858 0.0681 -0.6972 17548TIP3 H2 7268 8.547 4.879 3.464 -1.1304 -0.3837 0.0646 17549TIP3 OH2 7269 7.648 6.229 20.493 0.0366 0.0863 0.3622 17549TIP3 H1 7270 7.694 6.150 20.465 -0.3753 -0.5607 1.4371 17549TIP3 H2 7271 7.558 6.216 20.463 0.3141 0.9320 -0.9258 17550TIP3 OH2 7272 6.576 7.523 0.987 -0.0648 0.1443 0.4392 17550TIP3 H1 7273 6.591 7.526 1.081 -1.3107 1.7240 0.6148 17550TIP3 H2 7274 6.548 7.611 0.963 -0.8911 -0.5131 -1.2209 17551TIP3 OH2 7275 6.321 4.352 19.503 -0.0746 -0.2178 0.5029 17551TIP3 H1 7276 6.376 4.329 19.578 -0.5295 -1.5672 0.4360 17551TIP3 H2 7277 6.290 4.441 19.523 1.9824 0.5327 0.5981 17552TIP3 OH2 7278 11.323 0.278 1.227 -0.5133 0.3646 -0.1767 17552TIP3 H1 7279 11.315 0.231 1.143 -1.8959 2.0488 -1.0428 17552TIP3 H2 7280 11.235 0.275 1.264 -0.3909 1.4193 0.2155 17553TIP3 OH2 7281 5.495 0.496 2.107 0.1113 0.2772 -0.0194 17553TIP3 H1 7282 5.437 0.424 2.131 0.9108 -0.2533 0.3668 17553TIP3 H2 7283 5.567 0.454 2.060 0.9071 0.7370 0.7602 17554TIP3 OH2 7284 8.393 8.438 20.716 -0.6851 -0.0932 0.1618 17554TIP3 H1 7285 8.367 8.529 20.731 -1.7917 -0.5462 1.0724 17554TIP3 H2 7286 8.472 8.445 20.662 -1.8319 1.3496 -1.4328 17555TIP3 OH2 7287 3.622 7.839 20.175 -0.3518 -0.3615 -0.0857 17555TIP3 H1 7288 3.534 7.800 20.178 0.5428 -2.5138 -0.2742 17555TIP3 H2 7289 3.662 7.813 20.258 0.4313 -0.2282 -0.4129 17556TIP3 OH2 7290 6.491 9.513 2.994 -0.1544 0.3583 -0.1146 17556TIP3 H1 7291 6.549 9.565 2.938 0.2015 0.5753 0.4487 17556TIP3 H2 7292 6.511 9.543 3.083 0.0493 -0.7269 0.2192 17557TIP3 OH2 7293 3.356 1.816 3.344 -0.2809 -0.0980 -0.0464 17557TIP3 H1 7294 3.312 1.754 3.403 -0.3468 0.2361 0.2538 17557TIP3 H2 7295 3.410 1.869 3.401 0.2548 -0.2806 -0.3785 17558TIP3 OH2 7296 6.632 10.805 3.914 0.2922 -0.1217 0.4582 17558TIP3 H1 7297 6.540 10.804 3.939 0.0768 1.3130 -0.1740 17558TIP3 H2 7298 6.640 10.881 3.856 0.7779 -3.0419 -3.6919 17559TIP3 OH2 7299 2.610 5.760 1.683 -0.3830 -0.1310 -0.4886 17559TIP3 H1 7300 2.553 5.801 1.618 -0.6861 -1.2528 -0.9559 17559TIP3 H2 7301 2.574 5.789 1.767 -2.5170 -1.8211 -0.7162 17560TIP3 OH2 7302 0.013 10.507 20.366 0.1411 -0.6434 0.2983 17560TIP3 H1 7303 -0.073 10.514 20.407 0.1748 0.4046 0.2299 17560TIP3 H2 7304 0.066 10.458 20.429 -0.4808 -1.2421 0.3655 17561TIP3 OH2 7305 5.300 11.423 21.350 -0.4320 -0.3525 0.5730 17561TIP3 H1 7306 5.326 11.507 21.389 1.0760 -0.4789 -0.0724 17561TIP3 H2 7307 5.243 11.447 21.277 -1.4443 0.0042 1.4628 17562TIP3 OH2 7308 6.114 4.757 21.944 -0.8142 -0.5041 0.3235 17562TIP3 H1 7309 6.140 4.671 21.911 0.0123 -0.5829 1.1392 17562TIP3 H2 7310 6.182 4.779 22.008 -1.4997 0.3658 0.7572 17563TIP3 OH2 7311 1.296 8.904 0.652 -1.0779 0.3746 0.1944 17563TIP3 H1 7312 1.251 8.918 0.735 -0.0641 -1.2007 1.0455 17563TIP3 H2 7313 1.286 8.811 0.634 -1.1885 0.6621 -1.4345 17564TIP3 OH2 7314 11.129 10.630 19.275 -0.1004 -0.1257 -0.3719 17564TIP3 H1 7315 11.059 10.573 19.245 1.3768 -2.1731 -0.1673 17564TIP3 H2 7316 11.195 10.626 19.206 0.4173 0.6396 0.0571 17565TIP3 OH2 7317 5.897 6.380 18.646 -0.2202 -0.1612 -0.3315 17565TIP3 H1 7318 5.963 6.330 18.694 -0.0552 -1.7259 -2.1021 17565TIP3 H2 7319 5.826 6.317 18.631 0.3550 -0.2323 -3.3772 17566TIP3 OH2 7320 10.595 5.290 20.038 -0.5196 0.6019 -0.4660 17566TIP3 H1 7321 10.652 5.294 20.114 1.2222 -1.9995 -1.4830 17566TIP3 H2 7322 10.540 5.368 20.044 0.9462 1.5304 2.3064 17567TIP3 OH2 7323 3.397 6.809 2.148 0.2359 -0.2558 0.7266 17567TIP3 H1 7324 3.440 6.894 2.135 -0.8366 0.3161 0.7735 17567TIP3 H2 7325 3.428 6.755 2.076 -0.6326 0.8230 -0.4938 17568TIP3 OH2 7326 9.529 4.510 21.638 0.0209 -0.3770 0.5548 17568TIP3 H1 7327 9.504 4.473 21.554 -1.4369 -1.1569 1.2863 17568TIP3 H2 7328 9.552 4.601 21.618 -3.0204 0.3201 -0.3607 17569TIP3 OH2 7329 6.215 7.287 22.023 -0.5544 -0.2467 -0.8468 17569TIP3 H1 7330 6.183 7.219 21.963 -0.0305 -1.5070 0.2370 17569TIP3 H2 7331 6.290 7.326 21.977 -0.4664 -0.8438 -1.2243 17570TIP3 OH2 7332 6.261 11.229 0.902 0.1256 -0.3166 -0.4823 17570TIP3 H1 7333 6.334 11.258 0.846 0.0349 0.7794 -0.0492 17570TIP3 H2 7334 6.304 11.188 0.977 0.4536 2.5499 1.0324 17571TIP3 OH2 7335 2.918 10.250 20.441 -0.0530 -0.2975 0.1757 17571TIP3 H1 7336 2.997 10.223 20.394 0.0732 -0.7520 0.6389 17571TIP3 H2 7337 2.886 10.325 20.392 1.9601 1.3940 1.2848 17572TIP3 OH2 7338 3.893 9.770 21.818 -0.8629 -0.4636 -0.2757 17572TIP3 H1 7339 3.819 9.737 21.766 -1.0332 2.2332 -1.9093 17572TIP3 H2 7340 3.935 9.834 21.762 0.7833 0.4504 1.8640 17573TIP3 OH2 7341 10.768 9.426 22.265 -0.2569 -0.6253 -0.0183 17573TIP3 H1 7342 10.710 9.354 22.287 -0.9460 -0.2785 -0.6775 17573TIP3 H2 7343 10.838 9.422 22.331 -0.2864 -1.8828 -0.0481 17574TIP3 OH2 7344 6.550 1.904 2.044 0.5475 -0.6754 -0.4935 17574TIP3 H1 7345 6.644 1.916 2.060 0.6852 0.3144 -1.8255 17574TIP3 H2 7346 6.527 1.825 2.093 1.6578 0.0932 1.3978 17575TIP3 OH2 7347 4.617 8.150 1.570 -0.3498 -0.3262 -0.3141 17575TIP3 H1 7348 4.641 8.061 1.596 0.2862 -0.4246 -1.1743 17575TIP3 H2 7349 4.554 8.137 1.499 -1.5114 -0.0672 0.6381 17576TIP3 OH2 7350 3.170 1.698 21.575 0.5510 0.0546 0.3667 17576TIP3 H1 7351 3.259 1.730 21.557 -0.0943 1.2092 -1.0620 17576TIP3 H2 7352 3.138 1.670 21.489 -1.0302 1.2052 0.5448 17577TIP3 OH2 7353 10.233 8.932 21.523 0.2450 -0.3341 -0.4914 17577TIP3 H1 7354 10.194 8.874 21.588 -0.0167 -0.2270 -0.5512 17577TIP3 H2 7355 10.317 8.891 21.501 0.2489 -0.4678 -0.2261 17578TIP3 OH2 7356 10.996 2.464 22.020 0.1964 0.4456 -0.2029 17578TIP3 H1 7357 11.082 2.501 22.002 0.0635 1.1365 0.5153 17578TIP3 H2 7358 10.954 2.528 22.077 -0.5440 -0.2004 -0.0036 17579TIP3 OH2 7359 5.989 8.072 22.323 0.2694 -0.6463 -0.5923 17579TIP3 H1 7360 5.952 7.986 22.345 -0.4822 -0.0633 0.5098 17579TIP3 H2 7361 6.001 8.115 22.408 1.2787 0.0923 -1.0899 17580TIP3 OH2 7362 1.855 7.027 19.591 0.4889 0.2068 0.7686 17580TIP3 H1 7363 1.894 7.113 19.607 0.1398 0.6562 -0.6823 17580TIP3 H2 7364 1.875 7.008 19.499 0.0027 -0.9749 0.8886 17581TIP3 OH2 7365 4.309 3.584 22.032 -0.0132 -0.2260 -0.0903 17581TIP3 H1 7366 4.268 3.546 21.955 0.1904 -0.3533 -0.1373 17581TIP3 H2 7367 4.240 3.636 22.074 -0.6702 -1.6630 0.6843 17582TIP3 OH2 7368 4.339 9.420 2.604 0.0126 0.7993 0.0811 17582TIP3 H1 7369 4.389 9.431 2.523 -0.2904 -0.8352 -0.3623 17582TIP3 H2 7370 4.377 9.484 2.664 2.9523 -0.6304 -0.0918 17583TIP3 OH2 7371 0.179 6.660 2.590 0.1639 0.3360 0.0630 17583TIP3 H1 7372 0.110 6.726 2.581 0.5268 0.8198 0.7650 17583TIP3 H2 7373 0.248 6.689 2.529 0.3612 0.6595 0.4374 17584TIP3 OH2 7374 9.481 5.148 0.176 -0.4878 0.4290 -0.4357 17584TIP3 H1 7375 9.565 5.194 0.172 -0.3599 0.5121 1.7394 17584TIP3 H2 7376 9.428 5.202 0.235 -0.7792 -1.4965 1.1499 17585TIP3 OH2 7377 4.173 0.796 21.229 0.0095 -0.1805 0.2546 17585TIP3 H1 7378 4.207 0.706 21.230 1.3929 0.2293 -1.9285 17585TIP3 H2 7379 4.158 0.814 21.136 0.8511 2.2247 0.5140 17586TIP3 OH2 7380 6.320 9.539 22.192 0.3933 -0.1467 -0.7490 17586TIP3 H1 7381 6.246 9.598 22.207 -0.0208 -0.9385 0.4463 17586TIP3 H2 7382 6.314 9.474 22.263 2.9234 0.4540 0.1050 17587TIP3 OH2 7383 5.243 1.851 3.278 -0.0881 -0.0810 -0.7632 17587TIP3 H1 7384 5.231 1.818 3.189 1.0085 1.0503 -1.3546 17587TIP3 H2 7385 5.271 1.941 3.267 -0.9373 0.4119 0.7703 17588TIP3 OH2 7386 1.913 6.339 22.225 0.6644 -0.1980 0.0377 17588TIP3 H1 7387 1.992 6.381 22.189 0.6005 1.5089 1.7083 17588TIP3 H2 7388 1.850 6.340 22.152 1.7378 -0.3730 -0.9186 17589TIP3 OH2 7389 9.375 7.194 21.347 0.1496 -0.1958 -0.5526 17589TIP3 H1 7390 9.320 7.121 21.376 -1.3243 0.3954 -1.7305 17589TIP3 H2 7391 9.346 7.212 21.258 -0.5313 2.7468 0.1696 17590TIP3 OH2 7392 0.100 3.281 1.388 -0.8752 0.0809 -0.1752 17590TIP3 H1 7393 0.004 3.279 1.390 -0.8911 0.0328 2.6724 17590TIP3 H2 7394 0.126 3.189 1.376 -1.2057 -0.1101 0.5254 17591TIP3 OH2 7395 4.688 9.752 3.061 0.1185 -0.1980 -0.2545 17591TIP3 H1 7396 4.686 9.658 3.042 0.7683 -0.3211 0.2352 17591TIP3 H2 7397 4.648 9.759 3.148 -0.7536 0.0946 -0.6652 17592TIP3 OH2 7398 2.583 2.902 0.617 0.0509 -0.4789 0.1285 17592TIP3 H1 7399 2.582 2.890 0.712 0.5557 0.3134 0.2487 17592TIP3 H2 7400 2.675 2.923 0.597 -0.2121 0.1910 -0.4142 17593TIP3 OH2 7401 8.412 4.275 21.137 0.8406 -0.4111 -0.0167 17593TIP3 H1 7402 8.457 4.292 21.219 -0.3897 2.0503 0.2407 17593TIP3 H2 7403 8.376 4.187 21.147 0.5358 -0.1002 2.2004 17594TIP3 OH2 7404 8.730 10.845 0.349 0.3848 0.0355 0.1937 17594TIP3 H1 7405 8.669 10.777 0.376 1.5109 -1.2084 -0.2829 17594TIP3 H2 7406 8.689 10.927 0.377 -1.7372 -0.6928 -0.5852 17595TIP3 OH2 7407 9.750 10.525 22.497 0.8705 -0.1871 0.0093 17595TIP3 H1 7408 9.727 10.490 22.583 1.5982 -1.9041 -0.4438 17595TIP3 H2 7409 9.679 10.495 22.439 1.0751 -0.2044 -0.2362 17596TIP3 OH2 7410 7.845 3.503 2.862 -0.3394 -1.2090 -0.4482 17596TIP3 H1 7411 7.863 3.499 2.956 0.2058 -0.1466 -0.4908 17596TIP3 H2 7412 7.784 3.575 2.851 0.6081 -0.4590 -1.0267 17597TIP3 OH2 7413 9.494 6.621 21.376 0.3371 -0.2968 0.1537 17597TIP3 H1 7414 9.566 6.660 21.426 0.8586 1.9671 -2.1780 17597TIP3 H2 7415 9.415 6.642 21.428 0.9748 0.7406 0.7486 17598TIP3 OH2 7416 8.315 3.951 2.973 -0.0357 -0.4235 -0.2445 17598TIP3 H1 7417 8.270 3.894 3.035 0.0607 0.8293 1.0380 17598TIP3 H2 7418 8.300 4.039 3.007 0.9599 0.2232 -1.4147 17599TIP3 OH2 7419 9.146 4.816 3.653 0.1964 -0.2909 0.6736 17599TIP3 H1 7420 9.151 4.867 3.571 -0.3335 -0.2779 0.6488 17599TIP3 H2 7421 9.234 4.824 3.691 -0.7246 3.7689 2.5263 17600TIP3 OH2 7422 5.600 3.539 19.608 -0.0701 -0.2019 0.4661 17600TIP3 H1 7423 5.651 3.550 19.688 0.4475 0.5009 0.0528 17600TIP3 H2 7424 5.612 3.447 19.583 0.7874 -0.1051 0.5113 17601TIP3 OH2 7425 6.395 1.771 22.058 0.5709 -0.6155 -0.1116 17601TIP3 H1 7426 6.384 1.737 22.147 0.6664 -0.0284 0.1234 17601TIP3 H2 7427 6.461 1.839 22.066 -2.2434 2.3310 0.1119 17602TIP3 OH2 7428 7.490 9.410 0.940 0.2580 0.2287 -0.5244 17602TIP3 H1 7429 7.458 9.321 0.923 0.4369 0.1476 -0.4457 17602TIP3 H2 7430 7.577 9.396 0.978 -0.6336 0.3485 1.6980 17603TIP3 OH2 7431 6.024 5.019 22.026 -0.6013 -0.7921 0.1597 17603TIP3 H1 7432 5.953 5.053 21.971 -0.2136 -1.1261 -0.5707 17603TIP3 H2 7433 6.028 4.925 22.004 1.1969 -0.4752 -1.1402 17604TIP3 OH2 7434 8.560 2.144 0.488 0.5102 0.4580 0.5198 17604TIP3 H1 7435 8.558 2.110 0.398 0.6582 0.7001 0.4237 17604TIP3 H2 7436 8.541 2.237 0.478 -1.4472 0.1364 0.9272 17605TIP3 OH2 7437 2.204 9.794 3.549 0.3811 0.0774 -0.1839 17605TIP3 H1 7438 2.274 9.852 3.578 0.8034 -0.4177 -0.1966 17605TIP3 H2 7439 2.203 9.723 3.614 -0.4125 0.3102 0.0709 17606TIP3 OH2 7440 5.637 8.830 21.681 -0.2491 0.4981 -0.3003 17606TIP3 H1 7441 5.687 8.748 21.677 0.6006 1.0328 -0.8153 17606TIP3 H2 7442 5.576 8.817 21.754 -0.5277 -0.8120 -0.7457 17607TIP3 OH2 7443 9.499 0.689 0.962 -0.3524 0.2002 0.3021 17607TIP3 H1 7444 9.582 0.663 0.921 -0.9510 0.0797 -0.8798 17607TIP3 H2 7445 9.516 0.685 1.056 0.5170 -1.4387 0.1152 17608TIP3 OH2 7446 9.221 1.159 2.999 0.4732 -0.3350 -0.1861 17608TIP3 H1 7447 9.235 1.248 3.031 -2.4463 -0.2050 1.0385 17608TIP3 H2 7448 9.300 1.112 3.023 0.7762 1.1822 2.0675 17609TIP3 OH2 7449 11.320 11.248 19.361 -0.0641 0.1110 -0.6606 17609TIP3 H1 7450 11.274 11.278 19.282 1.2509 2.3367 -0.6594 17609TIP3 H2 7451 11.249 11.230 19.424 -1.0450 1.0700 -1.4449 17610TIP3 OH2 7452 3.681 11.134 21.105 -0.4494 -0.6536 -0.4304 17610TIP3 H1 7453 3.588 11.115 21.108 -0.3358 -1.4579 -1.4647 17610TIP3 H2 7454 3.722 11.062 21.153 -0.4759 0.9411 2.1582 17611TIP3 OH2 7455 11.446 9.520 21.033 -0.0858 -0.3945 -0.6363 17611TIP3 H1 7456 11.408 9.605 21.053 -1.5540 -0.8834 -1.2137 17611TIP3 H2 7457 11.428 9.506 20.940 -1.3277 -2.0100 -0.1965 17612TIP3 OH2 7458 4.068 11.531 20.820 -0.0835 -0.0355 0.3138 17612TIP3 H1 7459 3.989 11.553 20.869 -0.0266 1.4665 -0.2289 17612TIP3 H2 7460 4.106 11.615 20.796 2.3364 -0.6763 1.5525 17613TIP3 OH2 7461 5.867 10.599 3.204 0.3444 -0.3563 0.0503 17613TIP3 H1 7462 5.794 10.576 3.147 -0.0549 0.5842 0.1677 17613TIP3 H2 7463 5.854 10.546 3.282 -0.3880 0.0310 0.1979 17614TIP3 OH2 7464 3.876 8.121 20.019 -0.4008 -0.0756 0.5323 17614TIP3 H1 7465 3.792 8.150 19.984 0.6683 -0.8503 -3.1372 17614TIP3 H2 7466 3.862 8.031 20.046 -0.6040 -0.4453 -0.7757 17615TIP3 OH2 7467 10.194 5.039 0.506 0.1805 0.5430 -0.9087 17615TIP3 H1 7468 10.165 4.978 0.438 -0.3483 0.2375 -0.4128 17615TIP3 H2 7469 10.288 5.023 0.514 -0.0641 -0.6848 -0.3135 17616TIP3 OH2 7470 9.210 5.813 20.973 0.1722 -0.4119 0.2758 17616TIP3 H1 7471 9.160 5.734 20.952 -1.0739 0.1809 0.9662 17616TIP3 H2 7472 9.300 5.781 20.982 -0.5066 -2.0284 1.9298 17617TIP3 OH2 7473 4.512 11.246 22.461 -0.2823 0.4046 -0.1319 17617TIP3 H1 7474 4.596 11.214 22.428 -0.1436 0.2804 0.3304 17617TIP3 H2 7475 4.447 11.205 22.405 -0.0615 0.0285 -0.1189 17618TIP3 OH2 7476 5.432 11.374 0.075 -0.5595 0.3826 -0.3300 17618TIP3 H1 7477 5.418 11.322 -0.005 2.3684 0.4349 -1.0095 17618TIP3 H2 7478 5.404 11.462 0.052 1.0292 0.5835 -1.6552 17619TIP3 OH2 7479 5.841 8.771 3.338 0.1878 0.1519 -0.1059 17619TIP3 H1 7480 5.803 8.771 3.426 -0.2497 -0.6606 -0.2889 17619TIP3 H2 7481 5.788 8.709 3.289 1.4537 -0.6296 -0.5202 17620TIP3 OH2 7482 1.098 4.966 20.454 0.1173 -0.2477 0.9185 17620TIP3 H1 7483 1.145 4.905 20.511 -0.6831 0.0841 1.9631 17620TIP3 H2 7484 1.006 4.937 20.459 0.1349 -0.7444 -0.8997 17621TIP3 OH2 7485 3.629 8.967 22.315 -0.5548 0.2682 -0.0013 17621TIP3 H1 7486 3.559 9.000 22.259 1.1508 1.4739 -1.5789 17621TIP3 H2 7487 3.632 8.873 22.296 -0.5887 0.5142 -1.3438 17622TIP3 OH2 7488 8.245 9.558 3.809 0.4916 -0.2236 -0.1248 17622TIP3 H1 7489 8.173 9.511 3.766 -0.2075 -0.0144 0.8001 17622TIP3 H2 7490 8.244 9.645 3.769 -1.5970 0.7188 1.8240 17623TIP3 OH2 7491 4.190 1.529 21.152 -0.2388 0.2958 0.6229 17623TIP3 H1 7492 4.126 1.481 21.098 1.0804 0.1168 -0.8516 17623TIP3 H2 7493 4.256 1.463 21.174 0.3546 0.8852 0.6159 17624TIP3 OH2 7494 9.334 5.558 1.844 0.0066 -0.5903 0.6872 17624TIP3 H1 7495 9.307 5.566 1.935 0.5151 -0.1971 0.8069 17624TIP3 H2 7496 9.420 5.517 1.848 -0.1913 -1.0456 0.3541 17625TIP3 OH2 7497 3.521 3.113 22.334 0.2015 -0.4082 -0.0928 17625TIP3 H1 7498 3.533 3.104 22.429 1.6413 1.7353 -0.0078 17625TIP3 H2 7499 3.610 3.124 22.299 -0.2158 -2.0225 -1.8407 17626TIP3 OH2 7500 4.431 7.140 1.052 -0.3662 -0.0774 -0.0240 17626TIP3 H1 7501 4.384 7.163 1.133 -1.7056 -2.2808 -0.0886 17626TIP3 H2 7502 4.363 7.104 0.995 0.8883 -0.2793 -1.4322 17627TIP3 OH2 7503 7.586 7.073 20.754 0.4453 0.2907 -0.3823 17627TIP3 H1 7504 7.529 7.090 20.679 0.5113 -0.5890 -0.6517 17627TIP3 H2 7505 7.528 7.075 20.830 0.2680 0.5795 -0.5260 17628TIP3 OH2 7506 8.752 3.803 1.363 0.3696 0.5082 0.5650 17628TIP3 H1 7507 8.816 3.742 1.327 -0.8923 -0.7943 0.4520 17628TIP3 H2 7508 8.744 3.872 1.297 0.6152 -0.0609 -0.0642 17629TIP3 OH2 7509 6.157 6.286 3.989 -0.5429 0.3067 0.2347 17629TIP3 H1 7510 6.085 6.227 3.964 0.5084 -0.9875 0.1720 17629TIP3 H2 7511 6.132 6.319 4.075 -1.4797 0.3243 -0.0288 17630TIP3 OH2 7512 8.758 5.354 20.308 -0.1981 -0.3789 -0.0771 17630TIP3 H1 7513 8.736 5.370 20.400 -0.4147 -2.7335 0.3427 17630TIP3 H2 7514 8.774 5.441 20.272 2.0460 0.5207 2.7095 17631TIP3 OH2 7515 0.455 0.346 4.047 0.5029 -0.0124 -0.2520 17631TIP3 H1 7516 0.444 0.315 3.957 0.5935 1.2371 -0.7084 17631TIP3 H2 7517 0.550 0.347 4.059 0.5512 1.1415 -0.6346 17632TIP3 OH2 7518 4.554 6.361 21.715 0.0175 -0.0780 0.4727 17632TIP3 H1 7519 4.488 6.379 21.649 1.7253 -0.3440 -1.4028 17632TIP3 H2 7520 4.510 6.303 21.778 -1.8670 0.7857 0.0035 17633TIP3 OH2 7521 2.680 6.434 19.924 0.1421 -0.3392 -0.5941 17633TIP3 H1 7522 2.595 6.403 19.894 0.2590 -1.6481 0.3535 17633TIP3 H2 7523 2.744 6.384 19.873 0.3352 -2.1357 1.2728 17634TIP3 OH2 7524 8.747 4.688 19.493 0.0742 0.0683 0.3493 17634TIP3 H1 7525 8.726 4.740 19.571 -0.2107 0.1027 0.2528 17634TIP3 H2 7526 8.681 4.713 19.429 1.2847 1.2416 -0.4740 17635TIP3 OH2 7527 9.385 5.593 21.580 -0.4694 -0.2730 0.3234 17635TIP3 H1 7528 9.460 5.634 21.535 -0.9224 1.0299 0.7063 17635TIP3 H2 7529 9.381 5.638 21.664 -0.6979 -1.4829 0.9756 17636TIP3 OH2 7530 0.463 2.443 20.348 0.3621 0.1026 0.2676 17636TIP3 H1 7531 0.510 2.468 20.428 0.4500 1.3214 -0.1388 17636TIP3 H2 7532 0.388 2.392 20.378 1.1762 -0.6731 1.0238 17637TIP3 OH2 7533 0.760 11.322 0.919 0.0704 -0.0429 -0.4302 17637TIP3 H1 7534 0.680 11.302 0.968 0.2102 0.8422 0.1824 17637TIP3 H2 7535 0.757 11.417 0.905 0.6908 -0.0919 -0.9874 17638TIP3 OH2 7536 11.340 0.755 19.706 0.5605 -0.6766 0.4481 17638TIP3 H1 7537 11.265 0.751 19.766 0.7619 -2.6021 0.6256 17638TIP3 H2 7538 11.334 0.842 19.667 -1.7572 -0.7345 0.4949 17639TIP3 OH2 7539 2.945 1.691 19.985 -0.8030 -0.1141 -0.4727 17639TIP3 H1 7540 2.981 1.771 19.946 -0.0315 -0.5718 -0.7292 17639TIP3 H2 7541 2.977 1.693 20.075 -3.6123 1.5781 0.5994 17640TIP3 OH2 7542 9.064 9.027 0.949 0.6605 0.1332 0.0592 17640TIP3 H1 7543 9.115 8.967 1.004 0.2656 0.6198 0.9770 17640TIP3 H2 7544 9.121 9.103 0.937 1.5803 -0.8063 -1.9710 17641TIP3 OH2 7545 8.596 4.121 0.380 0.6140 -0.0333 -0.4709 17641TIP3 H1 7546 8.675 4.109 0.327 0.7821 -1.4310 0.0478 17641TIP3 H2 7547 8.536 4.170 0.324 0.5788 -1.9151 -2.1912 17642TIP3 OH2 7548 3.591 1.554 1.677 0.0212 0.3251 -0.0240 17642TIP3 H1 7549 3.615 1.531 1.767 0.3716 0.7351 -0.0084 17642TIP3 H2 7550 3.661 1.612 1.648 1.1949 -1.6339 -1.3665 17643TIP3 OH2 7551 5.024 11.013 2.943 -0.5882 -0.9830 0.1773 17643TIP3 H1 7552 4.935 11.005 2.908 -0.2150 -0.6247 -0.9002 17643TIP3 H2 7553 5.017 11.078 3.013 -1.5895 -2.6164 1.6663 17644TIP3 OH2 7554 10.388 0.727 20.606 0.1315 0.1236 0.1136 17644TIP3 H1 7555 10.313 0.756 20.657 -0.0664 -1.2021 0.6204 17644TIP3 H2 7556 10.458 0.717 20.670 -0.3364 -2.3357 0.3397 17645TIP3 OH2 7557 5.482 6.482 22.062 0.1012 -0.4972 0.6191 17645TIP3 H1 7558 5.574 6.460 22.051 0.1356 -0.2768 0.4592 17645TIP3 H2 7559 5.465 6.471 22.156 0.7452 1.1898 0.9635 17646TIP3 OH2 7560 0.912 9.806 1.069 0.3561 0.0750 0.2041 17646TIP3 H1 7561 0.819 9.801 1.047 0.5639 1.7674 -1.2138 17646TIP3 H2 7562 0.914 9.840 1.158 -0.3863 -0.6225 0.4931 17647TIP3 OH2 7563 3.962 9.672 22.061 -0.3905 0.4606 -0.6156 17647TIP3 H1 7564 3.948 9.699 21.970 -2.2366 0.4196 -0.3923 17647TIP3 H2 7565 4.011 9.590 22.054 -0.6691 0.3651 -1.5818 17648TIP3 OH2 7566 1.619 0.125 19.948 0.0411 -0.4917 0.8422 17648TIP3 H1 7567 1.555 0.151 19.882 0.4814 0.2053 0.6831 17648TIP3 H2 7568 1.642 0.035 19.925 2.5922 0.7033 -1.9858 17649TIP3 OH2 7569 5.801 6.660 2.887 0.1700 0.0423 -0.5708 17649TIP3 H1 7570 5.798 6.579 2.939 -1.8442 -0.7407 -1.8057 17649TIP3 H2 7571 5.745 6.720 2.935 0.8817 0.4199 -0.1837 17650TIP3 OH2 7572 6.045 8.463 21.353 -0.7310 -0.3106 -0.6787 17650TIP3 H1 7573 6.045 8.559 21.352 -0.5573 -0.2580 1.4626 17650TIP3 H2 7574 6.134 8.439 21.327 0.1716 0.2291 1.6923 17651TIP3 OH2 7575 7.382 10.253 2.972 -1.0734 0.2460 -0.1367 17651TIP3 H1 7576 7.364 10.346 2.955 2.0552 0.7796 -1.0238 17651TIP3 H2 7577 7.375 10.245 3.067 -2.4007 1.0975 -0.1238 17652TIP3 OH2 7578 7.892 10.916 18.593 -0.2473 -0.3704 -0.1305 17652TIP3 H1 7579 7.891 11.004 18.556 -0.1004 -1.3204 -2.5469 17652TIP3 H2 7580 7.811 10.876 18.563 0.5445 -1.6526 -0.6517 17653TIP3 OH2 7581 5.210 11.436 22.039 -0.5792 0.0887 -0.0852 17653TIP3 H1 7582 5.289 11.489 22.048 -1.4546 2.2809 -3.3348 17653TIP3 H2 7583 5.240 11.346 22.041 1.7222 0.7985 0.4459 17654TIP3 OH2 7584 8.552 3.433 18.731 0.6519 -0.0224 -0.9027 17654TIP3 H1 7585 8.584 3.363 18.788 1.7199 -0.4129 -1.9378 17654TIP3 H2 7586 8.484 3.393 18.678 -0.9430 0.5522 0.6039 17655TIP3 OH2 7587 0.558 10.222 19.703 0.0576 0.4738 0.2134 17655TIP3 H1 7588 0.550 10.270 19.786 -0.9153 0.8239 -0.0698 17655TIP3 H2 7589 0.607 10.281 19.646 0.8730 0.1655 0.5822 17656TIP3 OH2 7590 7.203 3.485 0.636 -0.5406 0.0609 0.0748 17656TIP3 H1 7591 7.108 3.472 0.641 -0.4075 -1.1971 -0.3418 17656TIP3 H2 7592 7.222 3.549 0.705 -1.5354 -0.5887 0.9891 17657TIP3 OH2 7593 8.611 7.272 21.370 -0.0489 0.1010 0.0260 17657TIP3 H1 7594 8.641 7.312 21.288 -0.4385 1.0450 0.3309 17657TIP3 H2 7595 8.683 7.214 21.396 0.2819 0.1609 -0.7307 17658TIP3 OH2 7596 10.903 6.131 21.601 0.1530 -0.1453 0.6045 17658TIP3 H1 7597 10.934 6.182 21.526 0.7823 0.2116 1.0954 17658TIP3 H2 7598 10.810 6.118 21.584 -0.1516 1.6105 0.6943 17659TIP3 OH2 7599 1.911 10.102 20.809 0.3123 -0.2313 -0.7683 17659TIP3 H1 7600 1.932 10.195 20.800 0.4795 -0.3064 -1.2425 17659TIP3 H2 7601 1.817 10.099 20.824 0.4651 0.0675 0.3540 17660TIP3 OH2 7602 2.190 7.779 0.350 0.6376 -0.1211 0.6540 17660TIP3 H1 7603 2.193 7.686 0.329 -1.5559 0.1287 -1.1912 17660TIP3 H2 7604 2.236 7.821 0.277 -2.1068 0.4026 -0.9413 17661TIP3 OH2 7605 11.285 10.205 21.951 0.2778 0.0242 0.0637 17661TIP3 H1 7606 11.216 10.148 21.986 1.4881 -0.3918 1.8791 17661TIP3 H2 7607 11.257 10.223 21.861 -3.4035 1.7441 1.3184 17662TIP3 OH2 7608 1.752 6.286 19.650 -0.5915 -0.5110 0.0728 17662TIP3 H1 7609 1.756 6.233 19.571 1.9811 -2.5494 1.4110 17662TIP3 H2 7610 1.829 6.342 19.646 -1.5873 0.9292 0.1902 17663TIP3 OH2 7611 1.155 3.257 2.821 -0.1383 -1.1681 0.0482 17663TIP3 H1 7612 1.113 3.189 2.769 -1.6462 1.0199 -1.7985 17663TIP3 H2 7613 1.249 3.246 2.805 -0.4988 -1.2014 -2.4339 17664TIP3 OH2 7614 9.917 9.798 1.190 -0.5467 0.4511 0.1358 17664TIP3 H1 7615 9.842 9.763 1.142 -0.0658 -0.3637 -0.0398 17664TIP3 H2 7616 9.952 9.723 1.238 0.3957 0.7316 -0.0852 17665TIP3 OH2 7617 5.082 0.245 1.441 0.1428 0.1861 -0.2938 17665TIP3 H1 7618 5.023 0.315 1.469 2.0551 0.9585 2.1954 17665TIP3 H2 7619 5.137 0.285 1.375 -0.0317 0.4320 -0.2932 17666TIP3 OH2 7620 6.069 5.566 4.412 -0.0302 -0.5895 -0.1693 17666TIP3 H1 7621 6.012 5.504 4.457 -0.0908 0.5818 1.4889 17666TIP3 H2 7622 6.010 5.618 4.357 -0.2285 -0.8792 -0.2310 17667TIP3 OH2 7623 0.639 9.531 21.815 -0.0569 -0.0698 -0.5354 17667TIP3 H1 7624 0.661 9.445 21.779 -1.9145 -0.7408 -0.1706 17667TIP3 H2 7625 0.559 9.557 21.768 -0.9893 0.2666 1.1668 17668TIP3 OH2 7626 5.132 5.887 20.537 -0.2499 0.0722 0.3400 17668TIP3 H1 7627 5.099 5.815 20.482 1.5742 -0.9706 0.5432 17668TIP3 H2 7628 5.074 5.960 20.516 -2.8846 -1.6813 0.9014 17669TIP3 OH2 7629 5.281 11.411 2.429 -0.1417 -0.0920 -0.1407 17669TIP3 H1 7630 5.300 11.318 2.419 0.9378 0.0688 0.3241 17669TIP3 H2 7631 5.186 11.417 2.417 0.0005 -0.9784 -2.0877 17670TIP3 OH2 7632 3.192 6.829 21.891 0.0662 -0.1983 -0.3794 17670TIP3 H1 7633 3.255 6.778 21.841 0.6112 0.9462 -0.8881 17670TIP3 H2 7634 3.182 6.910 21.842 -0.5694 0.3104 0.5592 17671TIP3 OH2 7635 10.760 0.898 4.101 0.0219 -0.0695 -0.5109 17671TIP3 H1 7636 10.854 0.890 4.119 -0.1575 0.3245 0.7443 17671TIP3 H2 7637 10.721 0.822 4.144 -0.3349 0.3736 -0.0266 17672TIP3 OH2 7638 7.035 9.886 2.000 -1.0229 0.0184 -0.4693 17672TIP3 H1 7639 6.996 9.973 2.006 0.7541 0.8039 0.7611 17672TIP3 H2 7640 7.058 9.876 1.908 1.9804 2.4721 -0.1606 17673TIP3 OH2 7641 8.358 5.682 1.003 -0.5918 0.1731 0.1058 17673TIP3 H1 7642 8.277 5.644 0.968 -0.6234 0.0574 0.3012 17673TIP3 H2 7643 8.420 5.678 0.930 -0.5913 -0.2732 0.1239 17674TIP3 OH2 7644 8.588 3.262 2.330 0.3735 0.2728 -0.0670 17674TIP3 H1 7645 8.617 3.268 2.239 0.4919 0.1373 -0.0394 17674TIP3 H2 7646 8.495 3.285 2.327 0.5776 1.1423 -0.0969 17675TIP3 OH2 7647 2.429 5.586 1.437 0.1064 -0.4777 -0.1197 17675TIP3 H1 7648 2.407 5.679 1.436 0.3240 -0.3700 1.9937 17675TIP3 H2 7649 2.450 5.566 1.346 -2.3644 0.9305 -1.1074 17676TIP3 OH2 7650 9.180 11.400 18.853 -0.3625 -0.2319 0.2224 17676TIP3 H1 7651 9.090 11.432 18.854 -0.4785 -0.5432 1.2904 17676TIP3 H2 7652 9.189 11.354 18.770 -0.4725 1.7590 -0.9533 17677TIP3 OH2 7653 0.877 6.912 2.826 0.1848 0.0334 -0.0288 17677TIP3 H1 7654 0.810 6.883 2.765 0.1282 0.6312 -0.2582 17677TIP3 H2 7655 0.956 6.864 2.800 -0.1388 -0.6379 0.2164 17678TIP3 OH2 7656 2.726 1.619 0.632 -0.3933 0.1255 -0.3024 17678TIP3 H1 7657 2.651 1.667 0.667 -1.1906 -0.2928 -1.3679 17678TIP3 H2 7658 2.752 1.560 0.703 -0.7077 0.6728 0.2792 17679TIP3 OH2 7659 4.968 6.138 0.495 0.1347 -0.3407 -0.0737 17679TIP3 H1 7660 4.914 6.145 0.416 -1.0329 0.2530 0.7623 17679TIP3 H2 7661 4.951 6.050 0.528 -1.3444 0.2706 0.8818 17680TIP3 OH2 7662 5.510 8.227 20.462 0.3233 0.3002 -0.0378 17680TIP3 H1 7663 5.515 8.322 20.477 2.1160 0.3816 -0.7999 17680TIP3 H2 7664 5.593 8.206 20.420 -1.2655 -1.1064 -2.7329 17681TIP3 OH2 7665 4.026 3.953 3.450 -0.1102 0.5814 0.2963 17681TIP3 H1 7666 4.045 4.021 3.385 0.1247 0.2057 -0.0303 17681TIP3 H2 7667 3.966 3.894 3.406 1.3719 -0.6262 -0.2096 17682TIP3 OH2 7668 7.466 0.064 22.378 0.3339 0.0480 0.5903 17682TIP3 H1 7669 7.434 0.039 22.292 1.8583 -2.1055 0.5465 17682TIP3 H2 7670 7.457 0.159 22.381 -0.2975 0.1181 -1.6948 17683TIP3 OH2 7671 1.350 5.728 0.143 0.4503 0.3340 0.1448 17683TIP3 H1 7672 1.390 5.647 0.174 0.1395 0.1298 0.0226 17683TIP3 H2 7673 1.424 5.783 0.117 0.6395 -0.3217 -0.7702 17684TIP3 OH2 7674 7.663 3.389 2.389 -0.3056 0.1208 0.3645 17684TIP3 H1 7675 7.649 3.295 2.381 -0.0687 0.1252 -0.1218 17684TIP3 H2 7676 7.718 3.412 2.314 -2.2670 1.0233 -0.9048 17685TIP3 OH2 7677 7.369 3.361 2.384 0.2233 0.5636 -0.5056 17685TIP3 H1 7678 7.398 3.446 2.416 1.3840 0.8992 -2.3164 17685TIP3 H2 7679 7.448 3.320 2.350 -0.5598 -0.6642 -0.9122 17686TIP3 OH2 7680 3.230 3.199 19.911 0.0357 -0.3067 0.6579 17686TIP3 H1 7681 3.181 3.146 19.849 -1.2016 1.5313 -0.0406 17686TIP3 H2 7682 3.164 3.240 19.967 0.7607 1.6513 0.1838 17687TIP3 OH2 7683 3.691 0.438 21.405 0.2027 0.2008 0.2351 17687TIP3 H1 7684 3.709 0.408 21.316 -0.3409 -1.7868 0.7488 17687TIP3 H2 7685 3.721 0.367 21.461 -2.9504 -0.3405 1.4400 17688TIP3 OH2 7686 7.992 5.901 21.169 -0.5054 -1.0282 -0.6291 17688TIP3 H1 7687 7.951 5.930 21.251 -0.3644 -1.4513 -0.4036 17688TIP3 H2 7688 8.072 5.954 21.163 0.2989 -2.0744 0.3246 17689TIP3 OH2 7689 0.663 8.641 0.883 0.0512 -0.5223 0.2623 17689TIP3 H1 7690 0.692 8.553 0.907 0.6144 -0.0248 1.4851 17689TIP3 H2 7691 0.567 8.638 0.892 0.0805 -0.9622 0.4672 17690TIP3 OH2 7692 9.404 6.375 0.553 0.6227 0.3944 -0.2234 17690TIP3 H1 7693 9.416 6.342 0.642 -1.7439 -0.7355 -0.2339 17690TIP3 H2 7694 9.352 6.307 0.509 -0.9821 2.3070 -1.4903 17691TIP3 OH2 7695 8.847 10.688 21.439 -0.3059 -0.1227 0.4404 17691TIP3 H1 7696 8.776 10.702 21.501 0.5146 0.3078 1.3161 17691TIP3 H2 7697 8.922 10.664 21.494 1.1810 2.9223 -0.0527 17692TIP3 OH2 7698 9.320 3.172 2.447 0.5069 -0.1754 0.1275 17692TIP3 H1 7699 9.290 3.259 2.421 0.7153 0.4814 1.8954 17692TIP3 H2 7700 9.240 3.125 2.469 0.0879 -1.5912 -3.8023 17693TIP3 OH2 7701 3.540 3.941 1.766 0.2374 0.5193 -0.0394 17693TIP3 H1 7702 3.577 3.935 1.854 -0.5136 -0.0101 0.2593 17693TIP3 H2 7703 3.470 4.006 1.774 0.1466 0.4460 -0.2333 17694TIP3 OH2 7704 5.381 2.520 21.296 -0.4914 -0.4517 -0.5192 17694TIP3 H1 7705 5.311 2.482 21.244 -0.5107 -4.5980 2.0644 17694TIP3 H2 7706 5.461 2.502 21.246 -0.8663 -0.2872 -1.1806 17695TIP3 OH2 7707 1.802 8.202 22.347 -0.6804 -0.3005 -0.4396 17695TIP3 H1 7708 1.843 8.286 22.366 -1.8370 0.4980 -1.2998 17695TIP3 H2 7709 1.763 8.214 22.260 -0.0753 -2.0474 -0.9880 17696TIP3 OH2 7710 0.142 11.071 20.002 0.4056 -0.1315 -0.1234 17696TIP3 H1 7711 0.201 11.058 19.928 -0.7826 2.4385 -1.6805 17696TIP3 H2 7712 0.199 11.093 20.076 1.4933 -0.3772 -0.8702 17697TIP3 OH2 7713 7.900 4.860 2.700 -0.9439 -0.3186 0.1828 17697TIP3 H1 7714 7.963 4.896 2.764 -2.7450 2.1455 0.7171 17697TIP3 H2 7715 7.950 4.793 2.653 2.0302 1.3252 0.7045 17698TIP3 OH2 7716 10.102 4.440 0.334 0.1861 0.0409 0.1514 17698TIP3 H1 7717 10.127 4.383 0.261 1.3507 0.6698 0.0482 17698TIP3 H2 7718 10.076 4.379 0.404 2.2251 -0.6872 0.3426 17699TIP3 OH2 7719 10.263 8.676 2.835 0.3783 0.1879 0.0209 17699TIP3 H1 7720 10.257 8.580 2.842 -1.0403 0.1465 -1.2313 17699TIP3 H2 7721 10.174 8.704 2.816 1.0959 1.5669 -1.6091 17700TIP3 OH2 7722 8.218 0.635 0.547 0.3754 0.2298 -0.3412 17700TIP3 H1 7723 8.263 0.575 0.606 1.4947 -0.4666 -1.8503 17700TIP3 H2 7724 8.223 0.720 0.591 0.5003 -0.3936 0.8974 17701TIP3 OH2 7725 4.187 6.519 20.446 0.1122 0.3725 -0.0988 17701TIP3 H1 7726 4.145 6.546 20.365 2.5040 -0.9087 -1.8846 17701TIP3 H2 7727 4.192 6.599 20.498 -1.2946 1.2748 -1.2671 17702TIP3 OH2 7728 11.227 9.917 21.317 -0.0337 0.3896 0.4376 17702TIP3 H1 7729 11.212 9.970 21.239 0.5170 2.0297 1.3722 17702TIP3 H2 7730 11.140 9.890 21.345 -0.1233 -2.2324 -1.9808 17703TIP3 OH2 7731 9.751 6.209 19.755 0.1150 0.0240 0.4091 17703TIP3 H1 7732 9.842 6.237 19.753 0.6200 -1.5671 -0.8724 17703TIP3 H2 7733 9.735 6.186 19.847 0.5281 1.6588 0.9304 17704TIP3 OH2 7734 0.153 6.332 19.427 -0.5916 -0.0746 0.2922 17704TIP3 H1 7735 0.183 6.385 19.353 -1.8831 -1.5540 -1.3548 17704TIP3 H2 7736 0.224 6.269 19.441 -0.3128 0.2557 0.3983 17705TIP3 OH2 7737 0.485 6.880 19.241 -0.3037 0.1392 0.4496 17705TIP3 H1 7738 0.535 6.959 19.260 -0.5242 0.4357 -0.1700 17705TIP3 H2 7739 0.541 6.808 19.271 0.7751 0.4271 -0.7796 17706TIP3 OH2 7740 10.915 5.431 0.540 -0.1640 -0.7337 -0.5054 17706TIP3 H1 7741 10.917 5.452 0.634 -0.6795 -0.4816 -0.5488 17706TIP3 H2 7742 10.991 5.476 0.504 -1.1882 1.0152 -0.5768 17707TIP3 OH2 7743 7.828 8.661 20.753 -0.2811 0.1245 -0.1866 17707TIP3 H1 7744 7.747 8.610 20.761 -0.0733 -0.0724 0.7855 17707TIP3 H2 7745 7.888 8.618 20.813 0.2105 0.9358 -0.0950 17708TIP3 OH2 7746 8.259 9.848 21.137 -0.3670 0.2372 -0.8711 17708TIP3 H1 7747 8.237 9.930 21.092 -0.3755 0.3294 -0.7025 17708TIP3 H2 7748 8.350 9.859 21.164 -0.4691 0.3224 -0.5633 17709TIP3 OH2 7749 8.013 10.396 1.603 0.2937 0.0824 0.0358 17709TIP3 H1 7750 7.966 10.361 1.527 -0.8838 -1.6254 1.4601 17709TIP3 H2 7751 7.969 10.478 1.623 -1.4827 -0.9943 0.7250 17710TIP3 OH2 7752 5.139 9.116 22.271 -0.6467 0.1504 -0.2361 17710TIP3 H1 7753 5.079 9.172 22.222 -1.5232 -0.4322 0.1445 17710TIP3 H2 7754 5.182 9.176 22.333 -1.9121 0.3506 0.4867 17711TIP3 OH2 7755 7.953 1.406 18.858 0.0013 0.1403 -0.7977 17711TIP3 H1 7756 8.012 1.403 18.782 -0.8535 -2.7540 -1.4937 17711TIP3 H2 7757 7.941 1.314 18.882 -1.5296 0.8589 1.4833 17712TIP3 OH2 7758 9.448 3.287 0.385 0.3550 0.2660 -0.1661 17712TIP3 H1 7759 9.366 3.238 0.376 0.0464 0.8075 -0.3215 17712TIP3 H2 7760 9.513 3.233 0.339 -0.1563 0.4411 -1.1162 17713TIP3 OH2 7761 5.229 6.149 0.177 0.4097 0.3473 -0.0668 17713TIP3 H1 7762 5.216 6.095 0.255 -2.2561 1.0624 0.1092 17713TIP3 H2 7763 5.278 6.225 0.209 1.4113 -0.4670 0.3721 17714TIP3 OH2 7764 2.776 11.514 2.154 -0.5365 0.3770 0.1831 17714TIP3 H1 7765 2.842 11.581 2.169 -1.0026 1.4064 -1.9413 17714TIP3 H2 7766 2.708 11.558 2.102 -1.2284 -1.5118 -0.6169 17715TIP3 OH2 7767 11.064 10.223 0.964 0.1193 -0.1139 0.8952 17715TIP3 H1 7768 11.106 10.143 0.933 -0.8669 -0.6793 1.0006 17715TIP3 H2 7769 10.974 10.198 0.984 0.2295 0.6325 2.5153 17716TIP3 OH2 7770 9.067 5.872 0.486 -0.1622 -0.2855 0.1377 17716TIP3 H1 7771 9.113 5.792 0.463 -2.4872 -0.8678 -3.2312 17716TIP3 H2 7772 9.007 5.847 0.556 -0.7433 -1.5323 -0.7676 17717TIP3 OH2 7773 8.939 10.276 19.398 0.3459 0.2304 -0.1823 17717TIP3 H1 7774 8.860 10.295 19.348 0.3689 -0.8181 -0.6288 17717TIP3 H2 7775 9.011 10.297 19.339 0.3711 -1.9395 -0.9877 17718TIP3 OH2 7776 1.703 8.364 0.844 0.7354 0.6420 -0.5314 17718TIP3 H1 7777 1.619 8.325 0.821 0.0911 1.4688 0.3390 17718TIP3 H2 7778 1.708 8.443 0.791 0.7688 0.8115 -0.2770 17719TIP3 OH2 7779 0.689 7.425 20.574 0.3422 -0.4157 0.0064 17719TIP3 H1 7780 0.713 7.463 20.490 2.2859 1.1006 1.1559 17719TIP3 H2 7781 0.594 7.419 20.571 0.2049 1.4078 -1.5791 17720TIP3 OH2 7782 3.296 11.353 0.849 -0.1812 -0.4415 0.0315 17720TIP3 H1 7783 3.302 11.320 0.939 1.1197 -0.0718 0.1065 17720TIP3 H2 7784 3.341 11.286 0.797 2.7222 1.1996 0.2129 17721TIP3 OH2 7785 2.708 7.423 4.354 -0.1302 0.5206 0.1172 17721TIP3 H1 7786 2.626 7.393 4.392 0.1172 -1.5421 -0.8786 17721TIP3 H2 7787 2.682 7.467 4.273 -0.2262 -1.0761 -0.7523 17722TIP3 OH2 7788 10.187 10.706 21.367 0.1684 -0.3233 -0.4644 17722TIP3 H1 7789 10.217 10.632 21.420 -1.2170 -0.3571 0.3308 17722TIP3 H2 7790 10.205 10.680 21.277 -0.6794 -1.8357 -0.2340 17723TIP3 OH2 7791 5.376 10.602 0.410 -0.0668 0.1718 -0.7847 17723TIP3 H1 7792 5.353 10.681 0.361 -0.5637 0.9266 0.5999 17723TIP3 H2 7793 5.458 10.625 0.455 -1.3728 0.7623 1.4163 17724TIP3 OH2 7794 4.719 4.007 0.232 -0.0151 0.8030 -0.3084 17724TIP3 H1 7795 4.689 3.960 0.154 -0.0896 1.6235 -0.7918 17724TIP3 H2 7796 4.815 4.002 0.227 -0.0259 0.2001 -0.0309 17725TIP3 OH2 7797 4.809 7.652 3.286 -0.2643 0.1735 0.9399 17725TIP3 H1 7798 4.744 7.703 3.236 1.0125 -1.0547 -2.2698 17725TIP3 H2 7799 4.891 7.701 3.276 0.2522 -0.6988 0.8266 17726TIP3 OH2 7800 3.120 1.336 1.751 -0.2138 -0.4996 -0.0508 17726TIP3 H1 7801 3.094 1.286 1.829 -1.8691 -0.4533 -0.5333 17726TIP3 H2 7802 3.082 1.288 1.678 1.6487 -0.7521 -0.9005 17727TIP3 OH2 7803 7.111 11.101 19.981 -0.5142 0.2135 0.2104 17727TIP3 H1 7804 7.152 11.165 19.923 -0.8649 1.2694 1.0941 17727TIP3 H2 7805 7.123 11.017 19.936 1.2392 0.6859 -0.2837 17728TIP3 OH2 7806 11.268 9.349 2.871 0.0728 0.0365 -0.2344 17728TIP3 H1 7807 11.227 9.268 2.901 0.4572 0.5989 1.9490 17728TIP3 H2 7808 11.196 9.411 2.863 0.1169 0.1999 0.6471 17729TIP3 OH2 7809 2.165 0.234 19.596 -0.2010 0.3737 -0.2807 17729TIP3 H1 7810 2.138 0.245 19.687 -0.5241 1.9531 -0.5311 17729TIP3 H2 7811 2.083 0.243 19.546 0.1944 1.1939 -0.8094 17730TIP3 OH2 7812 8.919 8.515 1.375 0.4920 -0.7384 -0.3980 17730TIP3 H1 7813 8.848 8.485 1.318 0.0861 1.4270 -1.1363 17730TIP3 H2 7814 8.994 8.460 1.352 -0.3831 -1.6737 -1.0925 17731TIP3 OH2 7815 5.620 5.845 3.660 0.4217 -0.3035 0.1128 17731TIP3 H1 7816 5.651 5.798 3.738 1.5272 0.4891 0.1753 17731TIP3 H2 7817 5.535 5.880 3.685 1.0369 0.4683 1.2109 17732TIP3 OH2 7818 0.634 3.024 2.423 -0.1760 0.1881 0.0981 17732TIP3 H1 7819 0.673 3.108 2.399 2.8428 -0.7678 1.0991 17732TIP3 H2 7820 0.709 2.965 2.432 -2.0526 -2.2591 0.8275 17733TIP3 OH2 7821 0.903 2.456 1.380 0.0284 0.0783 0.2452 17733TIP3 H1 7822 0.905 2.364 1.407 0.0974 0.1203 0.3873 17733TIP3 H2 7823 0.967 2.498 1.437 0.7521 0.0306 -0.5229 17734TIP3 OH2 7824 4.950 11.572 18.696 -0.4029 0.4270 -0.4622 17734TIP3 H1 7825 5.028 11.538 18.740 -1.1377 0.3713 0.8675 17734TIP3 H2 7826 4.894 11.495 18.684 -0.8588 0.6879 -0.0698 17735TIP3 OH2 7827 8.139 5.442 2.580 -0.0218 0.2455 0.0512 17735TIP3 H1 7828 8.159 5.463 2.671 -1.0666 0.9065 0.1439 17735TIP3 H2 7829 8.097 5.356 2.583 -0.4143 0.4427 0.2402 17736TIP3 OH2 7830 8.907 9.476 20.906 -0.4528 -0.3094 -0.1861 17736TIP3 H1 7831 8.997 9.466 20.938 -0.8463 -1.4964 0.6085 17736TIP3 H2 7832 8.874 9.554 20.950 -0.2692 -0.6884 0.6413 17737TIP3 OH2 7833 5.623 5.481 3.510 0.2820 0.0265 0.2160 17737TIP3 H1 7834 5.562 5.552 3.490 1.8663 1.5202 0.4430 17737TIP3 H2 7835 5.568 5.411 3.544 -1.2996 1.3628 0.5346 17738TIP3 OH2 7836 0.981 1.919 1.188 0.6973 -0.5237 0.1838 17738TIP3 H1 7837 0.928 1.940 1.265 1.5442 -0.8756 0.8812 17738TIP3 H2 7838 0.936 1.845 1.147 -0.8390 0.8876 -0.7960 17739TIP3 OH2 7839 6.092 7.184 1.879 0.2185 0.4084 -0.0157 17739TIP3 H1 7840 6.039 7.184 1.799 0.0278 -1.2806 0.0821 17739TIP3 H2 7841 6.183 7.182 1.847 0.1543 -2.2098 -0.3027 17740TIP3 OH2 7842 4.963 1.646 1.266 0.0667 -0.3454 0.4442 17740TIP3 H1 7843 5.051 1.653 1.304 -0.0934 0.8857 0.6132 17740TIP3 H2 7844 4.911 1.605 1.336 0.6335 -1.7712 0.0836 17741TIP3 OH2 7845 10.226 3.840 3.668 0.0337 0.6653 0.0413 17741TIP3 H1 7846 10.159 3.795 3.617 -0.9515 -1.4582 2.9433 17741TIP3 H2 7847 10.307 3.795 3.646 -0.5853 -1.1132 1.1512 17742TIP3 OH2 7848 8.997 6.003 20.333 -0.0375 -0.4236 0.0172 17742TIP3 H1 7849 8.936 6.050 20.389 -1.1489 -2.7786 0.8971 17742TIP3 H2 7850 8.944 5.974 20.258 0.5063 -0.7162 -0.2627 17743TIP3 OH2 7851 1.169 7.389 18.893 0.1305 -0.6604 -0.1673 17743TIP3 H1 7852 1.251 7.435 18.875 -0.1936 -0.3627 -0.9343 17743TIP3 H2 7853 1.102 7.445 18.854 -0.7143 0.3441 2.5106 17744TIP3 OH2 7854 4.712 11.453 21.824 0.1804 -0.5383 0.1722 17744TIP3 H1 7855 4.665 11.369 21.815 0.8446 -0.7397 -2.2746 17744TIP3 H2 7856 4.802 11.432 21.798 0.1451 1.0644 -1.4443 17745TIP3 OH2 7857 6.777 11.241 1.408 0.7003 0.2666 0.6608 17745TIP3 H1 7858 6.786 11.170 1.471 -0.1394 2.0843 2.9522 17745TIP3 H2 7859 6.813 11.318 1.452 -1.7599 2.0433 -0.2060 17746TIP3 OH2 7860 6.519 8.315 3.676 -0.3065 0.2852 -0.0559 17746TIP3 H1 7861 6.548 8.291 3.588 0.1174 -1.1130 0.4297 17746TIP3 H2 7862 6.521 8.411 3.677 1.4542 0.2993 -1.0067 17747TIP3 OH2 7863 2.869 1.504 3.270 -0.1261 0.3653 -0.2842 17747TIP3 H1 7864 2.897 1.577 3.325 0.4242 0.4808 -0.7092 17747TIP3 H2 7865 2.869 1.539 3.181 -0.5313 0.0423 -0.4174 17748TIP3 OH2 7866 7.018 4.554 3.539 0.3161 0.0884 -1.1419 17748TIP3 H1 7867 7.012 4.539 3.445 0.5804 -1.6646 -0.9252 17748TIP3 H2 7868 6.991 4.471 3.578 0.0233 0.8409 0.3391 17749TIP3 OH2 7869 4.005 8.036 21.808 0.1474 0.1174 0.3718 17749TIP3 H1 7870 4.067 8.107 21.825 -1.3504 1.2865 1.0929 17749TIP3 H2 7871 4.010 7.981 21.886 0.7236 -0.1475 0.1559 17750TIP3 OH2 7872 1.761 4.120 18.479 -0.0472 -0.3398 -0.0451 17750TIP3 H1 7873 1.697 4.188 18.499 -0.2238 -0.2288 -0.9669 17750TIP3 H2 7874 1.802 4.147 18.398 -0.3779 -1.5046 -0.6291 17751TIP3 OH2 7875 2.485 4.043 1.558 0.7302 0.1969 -0.9976 17751TIP3 H1 7876 2.476 4.119 1.501 1.8906 0.7248 -0.5140 17751TIP3 H2 7877 2.565 4.060 1.608 0.0399 -0.4965 0.4101 17752TIP3 OH2 7878 2.027 5.653 2.554 -0.4215 -0.2077 -0.1262 17752TIP3 H1 7879 1.997 5.744 2.554 2.0553 0.7120 -1.2190 17752TIP3 H2 7880 2.059 5.639 2.644 0.4594 0.5103 -0.3095 17753TIP3 OH2 7881 1.414 6.610 22.471 0.2714 0.3055 0.0452 17753TIP3 H1 7882 1.483 6.545 22.460 -0.0324 -0.2580 1.3440 17753TIP3 H2 7883 1.358 6.575 22.541 -1.6340 0.4846 -1.2950 17754TIP3 OH2 7884 7.225 2.730 3.225 0.4265 0.2364 0.8632 17754TIP3 H1 7885 7.179 2.647 3.213 0.7947 -0.0444 1.3717 17754TIP3 H2 7886 7.252 2.755 3.137 -1.3792 0.8208 0.4167 17755TIP3 OH2 7887 9.207 6.503 21.807 -1.0806 -0.2663 0.1147 17755TIP3 H1 7888 9.216 6.580 21.863 0.4490 -1.2491 1.3146 17755TIP3 H2 7889 9.134 6.454 21.844 -1.6759 0.2995 -0.2927 17756TIP3 OH2 7890 1.555 7.657 21.571 -0.5964 0.4787 -0.0461 17756TIP3 H1 7891 1.535 7.565 21.590 -1.0938 0.8930 1.6117 17756TIP3 H2 7892 1.479 7.689 21.524 -1.3153 0.5352 1.1247 17757TIP3 OH2 7893 6.495 4.783 3.299 0.6381 0.9005 -0.4603 17757TIP3 H1 7894 6.437 4.764 3.225 0.9954 -2.1570 -0.0860 17757TIP3 H2 7895 6.582 4.759 3.268 1.0514 1.2494 0.4006 17758TIP3 OH2 7896 0.144 4.667 1.321 0.8547 0.4650 -0.2749 17758TIP3 H1 7897 0.154 4.713 1.404 -1.2908 0.0448 0.2609 17758TIP3 H2 7898 0.216 4.604 1.320 0.5176 0.0103 1.5997 17759TIP3 OH2 7899 1.649 6.214 19.890 0.3830 0.0217 -0.0338 17759TIP3 H1 7900 1.693 6.249 19.812 -0.1571 -0.7104 -0.6925 17759TIP3 H2 7901 1.654 6.285 19.954 -0.6195 1.3071 -1.2922 17760TIP3 OH2 7902 2.635 3.955 21.155 0.1906 -0.0743 0.0957 17760TIP3 H1 7903 2.714 3.957 21.210 0.7926 -1.9875 -0.6100 17760TIP3 H2 7904 2.577 4.021 21.193 1.5902 0.4232 1.4609 17761TIP3 OH2 7905 9.363 3.007 18.773 -0.2495 -0.3289 -0.4431 17761TIP3 H1 7906 9.396 2.920 18.748 -2.4465 -1.6282 0.8914 17761TIP3 H2 7907 9.441 3.053 18.805 0.8718 -2.0754 -0.4927 17762TIP3 OH2 7908 5.963 0.920 3.538 0.1761 0.2906 0.4828 17762TIP3 H1 7909 6.023 0.862 3.584 -0.1672 0.0281 0.5962 17762TIP3 H2 7910 5.952 0.995 3.597 -1.0072 -0.4748 1.2565 17763TIP3 OH2 7911 5.684 7.109 3.425 -0.0020 0.3142 -0.6002 17763TIP3 H1 7912 5.767 7.113 3.377 1.3522 0.1021 1.6016 17763TIP3 H2 7913 5.687 7.184 3.484 -1.1749 0.0095 -0.1309 17764TIP3 OH2 7914 2.847 6.481 3.078 0.5936 -0.1191 0.0495 17764TIP3 H1 7915 2.866 6.499 3.170 0.6192 -1.5592 0.3415 17764TIP3 H2 7916 2.914 6.419 3.051 0.1440 -0.2789 -0.7302 17765TIP3 OH2 7917 7.088 3.960 1.770 0.3455 0.1316 0.7079 17765TIP3 H1 7918 7.183 3.959 1.766 0.2986 -0.7735 -0.8855 17765TIP3 H2 7919 7.064 4.051 1.750 0.8814 0.6993 2.5030 17766TIP3 OH2 7920 6.762 10.450 20.296 0.0678 -0.1719 0.0699 17766TIP3 H1 7921 6.666 10.454 20.299 -0.0114 -1.4464 -0.1292 17766TIP3 H2 7922 6.781 10.371 20.246 1.2370 -0.3257 0.7258 17767TIP3 OH2 7923 6.921 7.011 1.152 -0.1931 -0.6630 -0.0602 17767TIP3 H1 7924 6.835 7.010 1.110 -0.9818 -0.0074 1.4703 17767TIP3 H2 7925 6.945 6.918 1.157 -1.1517 -0.9165 0.1542 17768TIP3 OH2 7926 9.926 0.779 22.408 0.1230 -0.0273 0.0386 17768TIP3 H1 7927 9.972 0.696 22.399 0.2234 -0.2050 1.8122 17768TIP3 H2 7928 9.986 0.844 22.373 0.1726 -0.6570 -1.0773 17769TIP3 OH2 7929 9.529 2.308 20.007 0.5280 -0.5082 0.2422 17769TIP3 H1 7930 9.466 2.368 20.047 0.4590 0.0611 -0.7076 17769TIP3 H2 7931 9.513 2.314 19.913 0.1874 -2.3962 0.1444 17770TIP3 OH2 7932 9.980 1.465 0.749 -0.6842 0.4198 -0.2127 17770TIP3 H1 7933 10.013 1.499 0.832 0.8311 0.3322 -0.7493 17770TIP3 H2 7934 10.015 1.525 0.683 -0.4038 -0.5086 -0.9225 17771TIP3 OH2 7935 3.257 5.110 19.302 -0.0046 -0.4870 0.1604 17771TIP3 H1 7936 3.333 5.057 19.324 -0.2829 -1.2105 -0.5430 17771TIP3 H2 7937 3.203 5.053 19.246 -0.3045 0.5340 -0.6410 17772TIP3 OH2 7938 9.612 2.497 19.318 -0.0208 -0.5299 0.1350 17772TIP3 H1 7939 9.542 2.523 19.258 1.4488 -1.8610 -2.3081 17772TIP3 H2 7940 9.580 2.416 19.359 -0.2617 -0.6848 -0.3535 17773TIP3 OH2 7941 4.508 11.095 19.899 0.5307 -0.2376 0.0552 17773TIP3 H1 7942 4.584 11.042 19.873 0.6487 -0.0619 0.0462 17773TIP3 H2 7943 4.438 11.030 19.913 0.9660 -0.4906 1.0826 17774TIP3 OH2 7944 3.393 11.127 1.859 -0.0444 0.3929 0.0830 17774TIP3 H1 7945 3.389 11.169 1.945 2.5169 0.1479 0.3968 17774TIP3 H2 7946 3.400 11.034 1.878 0.8063 0.3545 -0.3419 17775TIP3 OH2 7947 1.450 7.212 2.095 0.5047 1.0622 0.0892 17775TIP3 H1 7948 1.479 7.222 2.004 1.0430 0.1156 0.1415 17775TIP3 H2 7949 1.433 7.118 2.104 2.8762 0.7037 1.6589 17776TIP3 OH2 7950 8.258 5.449 21.622 -0.7630 -0.2038 -0.0193 17776TIP3 H1 7951 8.224 5.534 21.650 -0.4576 -0.1712 0.2636 17776TIP3 H2 7952 8.200 5.422 21.551 -1.4401 -0.2005 0.5284 17777TIP3 OH2 7953 1.384 0.529 1.252 -0.8659 0.3155 -0.0659 17777TIP3 H1 7954 1.464 0.487 1.284 -0.3576 -0.6894 -2.4894 17777TIP3 H2 7955 1.313 0.478 1.292 -0.2774 -0.2150 0.3229 17778TIP3 OH2 7956 6.657 7.677 22.051 0.4214 0.8509 0.0348 17778TIP3 H1 7957 6.747 7.690 22.022 -0.0572 1.1829 -1.3475 17778TIP3 H2 7958 6.646 7.739 22.123 2.5065 -1.9038 3.0927 17779TIP3 OH2 7959 1.718 5.983 0.462 0.0565 -0.1062 0.8416 17779TIP3 H1 7960 1.793 5.973 0.403 0.8070 0.6355 1.6162 17779TIP3 H2 7961 1.738 6.063 0.511 -1.3887 0.2578 0.8843 17780TIP3 OH2 7962 1.270 0.930 1.325 0.1384 -0.5678 -0.1344 17780TIP3 H1 7963 1.332 0.886 1.268 0.9690 -0.5462 0.7265 17780TIP3 H2 7964 1.321 0.998 1.368 -0.4730 -0.5605 0.6071 17781TIP3 OH2 7965 9.034 9.450 2.054 0.5130 0.3825 0.4248 17781TIP3 H1 7966 8.975 9.395 2.105 0.1346 0.2799 -0.1191 17781TIP3 H2 7967 8.980 9.484 1.983 0.6929 1.6043 0.8487 17782TIP3 OH2 7968 5.372 9.285 20.114 -0.0704 -0.4098 -0.0217 17782TIP3 H1 7969 5.317 9.238 20.177 0.5244 -0.7342 0.2702 17782TIP3 H2 7970 5.443 9.224 20.095 0.4093 0.1567 -0.0696 17783TIP3 OH2 7971 0.251 3.456 19.445 -0.1487 0.1058 0.0323 17783TIP3 H1 7972 0.291 3.477 19.360 0.3616 0.8802 0.4471 17783TIP3 H2 7973 0.296 3.377 19.473 -1.4382 -1.0965 -1.1286 17784TIP3 OH2 7974 11.601 1.415 22.403 -0.2270 0.1776 0.4805 17784TIP3 H1 7975 11.601 1.321 22.415 1.7667 -0.0998 -1.1034 17784TIP3 H2 7976 11.512 1.443 22.423 -1.6721 -2.4205 -1.8373 17785TIP3 OH2 7977 5.266 1.945 2.553 -0.2833 0.0014 0.5761 17785TIP3 H1 7978 5.206 1.935 2.626 0.2698 -3.4350 0.7158 17785TIP3 H2 7979 5.235 1.882 2.487 0.4215 1.5370 -1.3271 17786TIP3 OH2 7980 6.208 10.604 19.638 0.2507 -0.2672 -0.2175 17786TIP3 H1 7981 6.162 10.674 19.685 1.4354 -0.1311 0.7977 17786TIP3 H2 7982 6.294 10.640 19.617 0.4919 -1.0511 -0.6511 17787TIP3 OH2 7983 2.981 0.184 19.191 0.0768 -0.3759 -0.5141 17787TIP3 H1 7984 3.059 0.225 19.228 -2.0975 2.9632 0.7985 17787TIP3 H2 7985 2.957 0.116 19.254 1.8569 -1.4961 -0.9726 17788TIP3 OH2 7986 7.845 10.487 4.052 0.0563 0.7576 -0.1696 17788TIP3 H1 7987 7.793 10.415 4.088 0.0456 1.4506 1.2839 17788TIP3 H2 7988 7.927 10.483 4.101 0.3549 1.2679 -0.6233 17789TIP3 OH2 7989 2.469 6.625 21.001 -0.2768 -0.2167 -0.6910 17789TIP3 H1 7990 2.379 6.605 20.973 -1.1527 1.9508 0.3683 17789TIP3 H2 7991 2.476 6.585 21.087 -0.3494 -0.0597 -0.6139 17790TIP3 OH2 7992 10.223 0.184 1.009 1.1081 0.3345 -0.7083 17790TIP3 H1 7993 10.300 0.238 0.993 1.3078 0.3660 0.2845 17790TIP3 H2 7994 10.190 0.214 1.094 0.0730 0.2379 -1.0506 17791TIP3 OH2 7995 7.457 7.575 22.257 -0.0995 0.5483 0.2775 17791TIP3 H1 7996 7.474 7.520 22.333 1.8708 0.1157 -0.4139 17791TIP3 H2 7997 7.383 7.534 22.213 0.4092 -0.7028 0.5676 17792TIP3 OH2 7998 6.007 5.168 1.699 -0.2270 -0.0862 -0.2942 17792TIP3 H1 7999 5.995 5.079 1.665 -1.1087 -0.4122 0.8202 17792TIP3 H2 8000 6.088 5.198 1.658 0.8318 -1.8996 0.3592 17793TIP3 OH2 8001 0.404 5.683 22.105 0.2268 -0.0825 0.5110 17793TIP3 H1 8002 0.349 5.664 22.029 2.2422 -2.1012 -0.5729 17793TIP3 H2 8003 0.438 5.771 22.089 -1.1050 0.4023 0.2403 17794TIP3 OH2 8004 2.475 6.257 2.371 0.1547 0.2148 -0.0498 17794TIP3 H1 8005 2.472 6.266 2.275 -1.8588 0.4165 -0.0133 17794TIP3 H2 8006 2.401 6.199 2.391 1.1522 -0.6275 1.3250 17795TIP3 OH2 8007 10.173 5.005 20.354 0.2445 -0.3098 0.1726 17795TIP3 H1 8008 10.177 5.055 20.435 -0.3358 0.2855 -0.1499 17795TIP3 H2 8009 10.179 4.914 20.381 -0.3789 -0.1382 0.9222 17796TIP3 OH2 8010 0.613 6.011 0.209 -0.6714 0.1438 0.4927 17796TIP3 H1 8011 0.679 5.968 0.154 -1.0829 -0.3443 0.3717 17796TIP3 H2 8012 0.615 5.963 0.292 -1.5668 -0.5294 0.1424 17797TIP3 OH2 8013 9.637 11.001 2.617 -0.2356 -0.9028 0.1389 17797TIP3 H1 8014 9.645 11.089 2.652 -2.4312 -1.0944 1.2912 17797TIP3 H2 8015 9.672 11.007 2.528 3.5562 0.0972 1.5174 17798TIP3 OH2 8016 9.110 7.996 1.876 0.4178 0.2047 -0.3052 17798TIP3 H1 8017 9.152 8.074 1.839 0.9449 0.8820 1.6214 17798TIP3 H2 8018 9.148 7.987 1.963 -2.0684 -0.2458 0.8133 17799TIP3 OH2 8019 2.435 6.075 21.456 -0.2541 0.2357 -0.1049 17799TIP3 H1 8020 2.415 6.032 21.373 -2.5600 0.9848 -0.0075 17799TIP3 H2 8021 2.402 6.164 21.446 -1.5301 0.0760 1.9107 17800TIP3 OH2 8022 4.033 1.703 22.149 0.1288 -0.3496 0.0233 17800TIP3 H1 8023 4.045 1.630 22.210 -2.2742 -1.5899 -0.8719 17800TIP3 H2 8024 4.111 1.701 22.093 0.8067 -1.2594 0.9623 17801TIP3 OH2 8025 11.249 4.339 21.799 0.5421 0.2144 -0.1152 17801TIP3 H1 8026 11.306 4.416 21.804 1.8648 -0.6109 -1.5464 17801TIP3 H2 8027 11.286 4.279 21.863 0.1253 0.3852 0.2882 17802TIP3 OH2 8028 11.037 8.019 22.523 -0.6090 -0.0529 -0.1711 17802TIP3 H1 8029 11.028 8.044 22.431 0.2665 -0.4964 -0.3942 17802TIP3 H2 8030 11.046 8.102 22.570 -1.2893 0.1862 -0.4477 17803TIP3 OH2 8031 10.145 5.024 22.331 -0.2023 -0.2856 -0.4532 17803TIP3 H1 8032 10.063 5.070 22.313 -0.4392 -0.3152 0.4958 17803TIP3 H2 8033 10.181 5.068 22.408 1.1839 0.3701 -1.4378 17804TIP3 OH2 8034 8.930 8.930 2.511 -0.8384 0.2399 -0.0067 17804TIP3 H1 8035 8.843 8.893 2.529 0.5135 -1.9784 2.7284 17804TIP3 H2 8036 8.953 8.978 2.590 0.9571 -0.3482 -0.1268 17805TIP3 OH2 8037 2.199 1.690 18.832 0.4040 0.1442 0.4449 17805TIP3 H1 8038 2.259 1.616 18.821 -0.3466 -0.1801 -2.5070 17805TIP3 H2 8039 2.241 1.762 18.785 -0.7787 0.3207 -0.3987 17806TIP3 OH2 8040 8.088 3.045 3.041 0.4833 -0.1807 0.2658 17806TIP3 H1 8041 8.004 3.068 3.079 1.0847 0.6710 1.1470 17806TIP3 H2 8042 8.072 2.964 2.992 -0.2100 -1.6513 2.7821 17807TIP3 OH2 8043 2.745 4.778 1.449 -0.3368 0.1300 -0.2460 17807TIP3 H1 8044 2.679 4.749 1.386 0.1295 0.2739 -0.8082 17807TIP3 H2 8045 2.823 4.726 1.428 0.5917 1.9090 -1.4335 17808TIP3 OH2 8046 11.518 0.608 2.369 0.5160 0.3075 -0.1541 17808TIP3 H1 8047 11.588 0.545 2.387 -0.1602 -0.3460 0.2891 17808TIP3 H2 8048 11.536 0.682 2.427 -0.7416 -1.0951 2.1920 17809TIP3 OH2 8049 4.523 6.087 22.232 -0.2414 -0.0424 0.0679 17809TIP3 H1 8050 4.561 6.002 22.211 0.2143 0.5097 -1.4501 17809TIP3 H2 8051 4.440 6.090 22.184 0.6711 1.1220 -1.5196 17810TIP3 OH2 8052 6.997 9.812 18.605 -0.0901 -0.6367 0.3233 17810TIP3 H1 8053 7.061 9.786 18.538 -0.0060 -2.1432 0.9335 17810TIP3 H2 8054 6.996 9.738 18.666 -2.6310 -0.7909 0.1851 17811TIP3 OH2 8055 6.617 6.044 2.776 -0.0647 0.3657 -0.0198 17811TIP3 H1 8056 6.596 6.048 2.683 -0.0101 -1.4606 -0.1503 17811TIP3 H2 8057 6.699 5.994 2.780 -0.3236 -0.0023 1.0240 17812TIP3 OH2 8058 10.728 1.100 21.379 0.0211 -0.3207 0.5304 17812TIP3 H1 8059 10.660 1.067 21.437 -0.3835 -1.4370 -0.5449 17812TIP3 H2 8060 10.747 1.188 21.412 -2.1919 0.1636 0.6554 17813TIP3 OH2 8061 0.486 6.981 18.425 -0.3529 -0.3424 0.3802 17813TIP3 H1 8062 0.456 6.895 18.396 -0.1851 -0.9130 1.8423 17813TIP3 H2 8063 0.577 6.985 18.397 -0.5451 -0.3602 -0.2719 17814TIP3 OH2 8064 1.355 4.848 21.853 0.1490 0.8721 0.1129 17814TIP3 H1 8065 1.412 4.866 21.779 0.3625 -1.3845 -0.3512 17814TIP3 H2 8066 1.413 4.845 21.929 1.2287 -3.5303 -0.6250 17815TIP3 OH2 8067 8.291 8.286 2.830 0.6033 0.6755 0.3706 17815TIP3 H1 8068 8.338 8.339 2.765 3.0547 -0.6386 0.9494 17815TIP3 H2 8069 8.263 8.208 2.782 2.1689 -0.1652 0.7650 17816TIP3 OH2 8070 6.116 10.376 2.796 0.0651 -0.0628 -0.4178 17816TIP3 H1 8071 6.022 10.389 2.802 -0.1506 -1.1432 -1.2065 17816TIP3 H2 8072 6.153 10.445 2.852 -1.2941 -1.6360 2.6821 17817TIP3 OH2 8073 2.316 1.276 0.463 0.2469 0.5185 0.4812 17817TIP3 H1 8074 2.365 1.272 0.381 -0.6460 -2.0057 -0.0390 17817TIP3 H2 8075 2.230 1.311 0.439 0.1794 0.3243 0.4351 17818TIP3 OH2 8076 0.271 6.364 2.343 -0.1778 0.8747 0.3959 17818TIP3 H1 8077 0.336 6.294 2.332 -0.7135 0.2886 0.9289 17818TIP3 H2 8078 0.201 6.324 2.394 -1.6653 1.0491 -1.4082 17819TIP3 OH2 8079 5.495 0.595 19.637 0.1502 0.5035 -0.3233 17819TIP3 H1 8080 5.438 0.533 19.591 0.5781 0.8781 -1.3848 17819TIP3 H2 8081 5.446 0.617 19.717 -0.1199 -0.9871 -0.0451 17820TIP3 OH2 8082 10.518 7.660 1.297 0.1359 0.2216 0.1195 17820TIP3 H1 8083 10.519 7.604 1.374 0.7152 1.2955 0.9263 17820TIP3 H2 8084 10.579 7.730 1.318 -1.2005 1.6252 -0.4956 17821TIP3 OH2 8085 5.682 10.046 19.968 0.1710 -0.0912 -0.0445 17821TIP3 H1 8086 5.769 10.088 19.970 -0.6924 1.8720 -0.7565 17821TIP3 H2 8087 5.630 10.097 20.031 -0.7131 -0.6747 -0.2892 17822TIP3 OH2 8088 9.681 5.888 2.991 -0.3617 0.3715 0.3031 17822TIP3 H1 8089 9.684 5.861 3.083 0.1886 -2.0465 -0.3440 17822TIP3 H2 8090 9.588 5.905 2.975 -0.3707 1.5457 1.4690 17823TIP3 OH2 8091 1.977 5.239 21.730 0.2838 0.6096 -0.0413 17823TIP3 H1 8092 1.913 5.290 21.679 0.4467 1.7868 0.8779 17823TIP3 H2 8093 1.939 5.233 21.817 -0.2493 -1.8596 -0.3709 17824TIP3 OH2 8094 8.223 7.049 3.217 0.2123 0.5267 0.5892 17824TIP3 H1 8095 8.177 7.132 3.220 -2.1171 -0.7163 1.8589 17824TIP3 H2 8096 8.224 7.026 3.124 -0.6130 1.2011 0.4007 17825TIP3 OH2 8097 8.348 1.740 18.889 0.0700 -0.5041 0.2812 17825TIP3 H1 8098 8.299 1.772 18.813 -1.2297 0.2235 1.3914 17825TIP3 H2 8099 8.437 1.728 18.856 -0.2107 0.8216 -1.0860 17826TIP3 OH2 8100 8.584 3.686 21.110 0.3704 -0.0103 -0.0038 17826TIP3 H1 8101 8.552 3.759 21.057 2.1617 1.1476 0.4126 17826TIP3 H2 8102 8.507 3.658 21.160 -0.2347 2.0964 0.3752 17827TIP3 OH2 8103 7.961 8.444 2.161 -0.9493 0.5166 0.7808 17827TIP3 H1 8104 8.025 8.373 2.147 -2.2755 -0.8084 1.2116 17827TIP3 H2 8105 7.988 8.512 2.099 -1.0667 -1.3621 -1.5043 17828TIP3 OH2 8106 0.856 4.403 20.291 -0.2212 -0.0793 0.3623 17828TIP3 H1 8107 0.901 4.388 20.374 -0.0439 0.2024 0.3191 17828TIP3 H2 8108 0.775 4.352 20.298 0.0436 -0.4818 0.4916 17829TIP3 OH2 8109 5.154 3.339 3.774 -0.1633 -0.1171 0.9427 17829TIP3 H1 8110 5.151 3.244 3.765 -0.7249 -0.0018 -0.3383 17829TIP3 H2 8111 5.247 3.361 3.780 -0.0439 -0.7561 1.5450 17830TIP3 OH2 8112 8.374 5.848 19.475 -0.1993 0.2285 0.5165 17830TIP3 H1 8113 8.440 5.784 19.503 -1.4645 -2.0925 -1.4142 17830TIP3 H2 8114 8.420 5.932 19.477 1.0040 -0.2169 5.1710 17831TIP3 OH2 8115 5.242 4.230 20.181 -0.0632 0.1126 -0.1651 17831TIP3 H1 8116 5.254 4.139 20.154 -2.3966 -0.3624 0.1751 17831TIP3 H2 8117 5.199 4.224 20.267 0.4524 1.5432 0.2211 17832TIP3 OH2 8118 8.738 11.393 0.016 0.4565 -0.4256 -0.2930 17832TIP3 H1 8119 8.834 11.396 0.025 0.5369 0.1454 -1.1367 17832TIP3 H2 8120 8.718 11.300 0.009 1.2079 -0.5110 -2.1765 17833TIP3 OH2 8121 2.296 4.002 2.919 -0.6919 0.5122 0.1345 17833TIP3 H1 8122 2.278 4.087 2.880 -0.3197 -0.0923 -1.4487 17833TIP3 H2 8123 2.222 3.986 2.977 -2.4261 0.5587 -1.9204 17834TIP3 OH2 8124 8.420 8.012 20.632 0.0907 0.0386 0.3232 17834TIP3 H1 8125 8.337 8.049 20.664 -0.7766 -1.9362 0.5404 17834TIP3 H2 8126 8.439 8.060 20.552 -2.2766 -0.6250 -0.7428 17835TIP3 OH2 8127 1.477 8.765 21.559 -0.1525 0.2021 -0.3301 17835TIP3 H1 8128 1.564 8.744 21.591 0.2110 0.4927 -1.1043 17835TIP3 H2 8129 1.473 8.861 21.560 -0.5721 0.1870 -0.0161 17836TIP3 OH2 8130 0.997 2.231 19.757 -0.0335 -0.4931 -0.2742 17836TIP3 H1 8131 0.986 2.137 19.741 2.8004 -0.5343 -2.9179 17836TIP3 H2 8132 1.003 2.239 19.852 -0.6049 -2.9343 0.0344 17837TIP3 OH2 8133 1.526 0.846 20.828 0.1408 -0.1478 0.3661 17837TIP3 H1 8134 1.491 0.903 20.897 0.2796 0.6911 -0.2424 17837TIP3 H2 8135 1.547 0.764 20.873 -2.7735 -0.7987 0.7617 17838TIP3 OH2 8136 9.863 8.738 0.286 0.2305 -0.0521 -0.3602 17838TIP3 H1 8137 9.774 8.722 0.317 -0.1029 1.1585 -0.6201 17838TIP3 H2 8138 9.857 8.734 0.191 -0.4735 3.8977 -0.6527 17839TIP3 OH2 8139 2.719 3.506 0.806 -0.0428 0.3138 -0.0900 17839TIP3 H1 8140 2.743 3.567 0.736 -1.4975 0.3648 -0.5743 17839TIP3 H2 8141 2.743 3.551 0.887 -1.2011 1.5993 -0.4279 17840TIP3 OH2 8142 8.608 1.635 1.673 -0.1469 -0.5963 -0.0240 17840TIP3 H1 8143 8.615 1.542 1.650 -1.1471 -0.6942 0.0242 17840TIP3 H2 8144 8.688 1.674 1.637 0.0041 -1.3724 -0.5685 17841TIP3 OH2 8145 11.193 4.354 2.498 0.0732 -0.0201 -0.2014 17841TIP3 H1 8146 11.215 4.391 2.413 -1.0477 0.1559 -0.4337 17841TIP3 H2 8147 11.277 4.324 2.534 0.8087 1.4307 -0.6238 17842TIP3 OH2 8148 4.505 8.302 21.512 0.5589 0.6049 0.0385 17842TIP3 H1 8149 4.482 8.364 21.581 -0.9533 -0.3377 0.4086 17842TIP3 H2 8150 4.422 8.264 21.485 1.0278 1.2933 -2.6773 17843TIP3 OH2 8151 2.566 2.044 21.959 -0.2733 -0.1243 0.4879 17843TIP3 H1 8152 2.487 2.050 21.906 -0.0653 -0.5469 0.1245 17843TIP3 H2 8153 2.619 2.119 21.931 -0.1658 -0.3427 0.0882 17844TIP3 OH2 8154 5.685 8.579 3.233 -0.3538 0.0749 -0.2142 17844TIP3 H1 8155 5.713 8.489 3.247 0.6389 0.4568 0.4161 17844TIP3 H2 8156 5.709 8.598 3.142 -2.4619 -0.9157 -1.0409 17845TIP3 OH2 8157 8.761 7.915 22.262 -0.3498 0.1705 -0.6767 17845TIP3 H1 8158 8.801 7.884 22.181 -2.6555 1.1428 -2.3011 17845TIP3 H2 8159 8.772 8.010 22.260 -0.4047 0.2074 0.1861 17846TIP3 OH2 8160 10.603 5.743 0.584 -0.4195 -0.7636 0.5306 17846TIP3 H1 8161 10.579 5.651 0.584 1.6940 -1.3778 -0.0316 17846TIP3 H2 8162 10.683 5.748 0.636 -0.6606 0.8170 0.8217 17847TIP3 OH2 8163 9.715 6.369 0.114 0.2724 -0.8994 -0.1644 17847TIP3 H1 8164 9.810 6.360 0.103 0.0743 -1.9794 -1.1236 17847TIP3 H2 8165 9.703 6.375 0.209 1.3310 -0.2667 -0.0501 17848TIP3 OH2 8166 9.685 1.638 0.815 0.3432 -0.0961 0.1333 17848TIP3 H1 8167 9.705 1.655 0.907 -0.1107 0.2155 0.1826 17848TIP3 H2 8168 9.753 1.684 0.767 -0.6758 1.6773 0.2751 17849TIP3 OH2 8169 11.449 6.626 3.324 0.2841 0.1981 -0.6642 17849TIP3 H1 8170 11.533 6.629 3.277 1.2139 -2.9086 0.5537 17849TIP3 H2 8171 11.473 6.617 3.416 -1.3638 -0.8057 -0.2840 17850TIP3 OH2 8172 11.175 11.480 0.781 -0.4241 0.8737 -0.2132 17850TIP3 H1 8173 11.221 11.431 0.850 0.7946 1.6854 -0.4031 17850TIP3 H2 8174 11.092 11.435 0.771 1.1164 -2.0108 -1.3155 17851TIP3 OH2 8175 6.006 7.538 20.985 -0.0777 0.1384 0.4014 17851TIP3 H1 8176 6.031 7.450 20.957 -1.1257 -0.0246 -0.0618 17851TIP3 H2 8177 6.083 7.571 21.031 0.5823 -0.7507 -0.0343 17852TIP3 OH2 8178 2.517 0.105 1.915 -0.0203 -0.0766 -0.1911 17852TIP3 H1 8179 2.471 0.186 1.936 -1.5420 -1.0711 0.4906 17852TIP3 H2 8180 2.608 0.122 1.938 -0.4312 1.2061 0.5940 17853TIP3 OH2 8181 2.631 11.077 19.233 0.1319 -0.4251 -0.1289 17853TIP3 H1 8182 2.583 10.995 19.225 0.8394 -0.8862 0.1881 17853TIP3 H2 8183 2.675 11.088 19.148 -0.8962 0.2443 -0.5895 17854TIP3 OH2 8184 8.526 1.018 20.049 -0.1928 0.3904 -0.1762 17854TIP3 H1 8185 8.503 1.003 20.141 0.1930 0.9375 0.0164 17854TIP3 H2 8186 8.512 0.934 20.007 0.2650 -0.0553 0.5273 17855TIP3 OH2 8187 2.823 5.532 1.277 0.4272 0.6452 0.0663 17855TIP3 H1 8188 2.743 5.567 1.237 1.2257 1.1833 -1.0863 17855TIP3 H2 8189 2.796 5.508 1.366 -1.6037 -1.3707 -0.9964 17856TIP3 OH2 8190 8.483 0.176 1.059 -0.1566 -0.7743 0.1800 17856TIP3 H1 8191 8.537 0.098 1.072 -0.9503 -1.1895 1.0963 17856TIP3 H2 8192 8.516 0.215 0.978 0.1490 -2.1479 -0.3832 17857TIP3 OH2 8193 6.001 5.245 2.284 0.3202 0.3533 -0.0646 17857TIP3 H1 8194 6.016 5.340 2.279 0.5512 0.3421 0.4310 17857TIP3 H2 8195 5.956 5.225 2.202 -1.0201 1.1302 0.4390 17858TIP3 OH2 8196 4.633 8.268 0.909 -0.4695 -0.4630 -0.2018 17858TIP3 H1 8197 4.621 8.204 0.979 0.3552 0.1331 0.5056 17858TIP3 H2 8198 4.645 8.215 0.830 -1.6314 -1.1361 0.0564 17859TIP3 OH2 8199 3.262 3.931 20.048 -0.2497 -0.1252 -0.2549 17859TIP3 H1 8200 3.357 3.927 20.032 0.2209 0.9495 1.8972 17859TIP3 H2 8201 3.232 4.005 19.995 0.9074 2.1565 2.0918 17860TIP3 OH2 8202 10.097 2.680 21.732 0.1239 -0.0096 0.1259 17860TIP3 H1 8203 10.133 2.720 21.811 -2.5033 0.3602 1.2204 17860TIP3 H2 8204 10.091 2.587 21.752 2.8394 -0.5429 -1.0822 17861TIP3 OH2 8205 8.629 10.802 3.196 -0.0332 -0.1758 0.2444 17861TIP3 H1 8206 8.683 10.862 3.248 -0.3376 -1.9204 2.7766 17861TIP3 H2 8207 8.685 10.726 3.183 -0.0797 0.0969 -1.8496 17862TIP3 OH2 8208 8.670 9.208 3.117 -0.4738 -0.1567 0.0547 17862TIP3 H1 8209 8.656 9.256 3.199 -0.1137 3.0873 -1.6204 17862TIP3 H2 8210 8.599 9.144 3.115 -2.2721 1.6449 1.5861 17863TIP3 OH2 8211 0.525 4.971 20.929 0.5089 0.3212 -0.1067 17863TIP3 H1 8212 0.456 4.994 20.991 0.4033 1.4645 -0.6087 17863TIP3 H2 8213 0.510 4.879 20.909 2.8918 -1.3492 4.4982 17864TIP3 OH2 8214 11.274 10.873 21.744 -0.1667 -0.0397 -0.2527 17864TIP3 H1 8215 11.234 10.903 21.663 -0.4686 -0.1265 -0.1367 17864TIP3 H2 8216 11.360 10.841 21.718 -0.0404 0.4544 -0.4528 17865TIP3 OH2 8217 6.193 0.519 1.939 0.0387 0.3536 0.1601 17865TIP3 H1 8218 6.277 0.475 1.925 0.4483 0.7785 1.1496 17865TIP3 H2 8219 6.177 0.509 2.033 -0.1344 1.8070 0.3044 17866TIP3 OH2 8220 2.722 4.238 3.153 0.6208 -0.9092 0.1088 17866TIP3 H1 8221 2.747 4.195 3.071 0.8015 1.3225 -1.1208 17866TIP3 H2 8222 2.687 4.323 3.124 -0.9504 -0.7624 2.2771 17867TIP3 OH2 8223 8.560 8.696 3.682 0.4120 -0.1156 -0.3525 17867TIP3 H1 8224 8.552 8.649 3.600 1.2991 1.8847 -1.6737 17867TIP3 H2 8225 8.489 8.761 3.679 -0.0935 -0.5810 0.8952 17868TIP3 OH2 8226 7.822 4.365 3.295 0.2276 0.5043 0.3043 17868TIP3 H1 8227 7.863 4.449 3.275 1.3914 0.4138 2.1181 17868TIP3 H2 8228 7.861 4.304 3.233 0.5599 1.0039 0.0165 17869TIP3 OH2 8229 0.241 1.091 0.999 -0.3067 -0.1737 0.5879 17869TIP3 H1 8230 0.193 1.017 0.962 1.4649 0.0409 -2.5214 17869TIP3 H2 8231 0.214 1.166 0.946 -0.8345 1.1807 2.6207 17870TIP3 OH2 8232 2.093 6.874 21.245 -0.3312 -0.0884 0.2032 17870TIP3 H1 8233 2.183 6.879 21.275 -1.2298 0.7295 3.0261 17870TIP3 H2 8234 2.072 6.780 21.246 0.2648 -0.2225 0.2043 17871TIP3 OH2 8235 8.249 10.681 20.397 0.8793 -0.2510 -1.0035 17871TIP3 H1 8236 8.316 10.701 20.332 -0.3131 -0.6664 -2.4055 17871TIP3 H2 8237 8.298 10.675 20.480 2.3876 0.5604 -1.7866 17872TIP3 OH2 8238 0.451 6.662 3.635 0.2750 -0.0053 -0.2975 17872TIP3 H1 8239 0.470 6.708 3.717 0.2635 0.9299 -0.8028 17872TIP3 H2 8240 0.363 6.626 3.648 -0.2173 1.1334 -0.3109 17873TIP3 OH2 8241 6.081 2.788 22.348 0.5683 0.5809 0.4110 17873TIP3 H1 8242 6.049 2.839 22.422 0.4920 -0.3402 1.0290 17873TIP3 H2 8243 6.163 2.749 22.379 1.0690 1.0073 -0.3430 17874TIP3 OH2 8244 10.736 8.610 21.854 0.0400 -0.1893 -0.0605 17874TIP3 H1 8245 10.747 8.577 21.943 -1.0464 0.0711 0.1769 17874TIP3 H2 8246 10.760 8.703 21.859 1.8346 -0.5779 -0.4661 17875TIP3 OH2 8247 2.160 8.712 21.254 0.2155 0.5382 0.1398 17875TIP3 H1 8248 2.193 8.738 21.340 2.6033 -0.8672 -0.2479 17875TIP3 H2 8249 2.188 8.621 21.245 -2.3280 -0.2180 -1.0807 17876TIP3 OH2 8250 11.260 9.371 3.424 -0.2560 0.0398 -0.1317 17876TIP3 H1 8251 11.192 9.355 3.491 -0.5508 0.6042 -0.2927 17876TIP3 H2 8252 11.334 9.319 3.454 0.2221 1.5828 1.5769 17877TIP3 OH2 8253 4.000 1.877 2.930 -0.2716 0.0836 0.0864 17877TIP3 H1 8254 3.973 1.793 2.967 0.7546 -1.9488 -3.3278 17877TIP3 H2 8255 4.090 1.863 2.903 -0.0117 2.3932 -0.4155 17878TIP3 OH2 8256 0.276 6.465 22.056 -0.1190 0.6368 0.1935 17878TIP3 H1 8257 0.278 6.477 22.151 0.5543 1.3975 0.1023 17878TIP3 H2 8258 0.270 6.554 22.022 -1.2714 0.3135 -0.4635 17879TIP3 OH2 8259 10.548 2.080 2.205 -0.1805 0.4006 -0.0058 17879TIP3 H1 8260 10.631 2.088 2.251 -0.8895 0.0704 1.3586 17879TIP3 H2 8261 10.526 2.170 2.180 0.9660 0.4060 -1.1376 17880TIP3 OH2 8262 1.350 5.378 19.518 -0.5734 0.4284 -0.0233 17880TIP3 H1 8263 1.360 5.365 19.612 0.7210 -0.7963 -0.2837 17880TIP3 H2 8264 1.378 5.469 19.503 -1.6709 0.9276 0.8613 17881TIP3 OH2 8265 8.822 3.644 2.865 -0.6807 -0.5998 -0.0473 17881TIP3 H1 8266 8.837 3.560 2.908 -1.6995 -0.8485 -0.1415 17881TIP3 H2 8267 8.784 3.700 2.933 1.3295 0.2926 0.4274 17882TIP3 OH2 8268 6.061 2.467 3.378 -0.0007 0.2195 -0.1054 17882TIP3 H1 8269 6.040 2.556 3.408 -0.1892 0.6309 -1.4047 17882TIP3 H2 8270 6.070 2.475 3.283 2.5859 -0.6380 -0.0100 17883TIP3 OH2 8271 10.822 4.434 1.255 0.6196 -0.5473 0.0428 17883TIP3 H1 8272 10.792 4.424 1.345 0.2894 0.0984 0.0093 17883TIP3 H2 8273 10.744 4.462 1.206 1.4070 1.9350 0.1017 17884TIP3 OH2 8274 4.984 10.513 0.061 -0.1184 -0.3337 0.2677 17884TIP3 H1 8275 4.963 10.428 0.100 -0.3174 -1.2756 -1.7781 17884TIP3 H2 8276 5.076 10.506 0.036 -0.5777 -0.6245 -1.4531 17885TIP3 OH2 8277 8.563 9.896 20.782 0.0531 0.1224 0.6135 17885TIP3 H1 8278 8.547 9.990 20.794 -2.3303 -0.0840 -0.4303 17885TIP3 H2 8279 8.476 9.856 20.786 0.7521 -1.7704 -1.1116 17886TIP3 OH2 8280 7.024 2.112 19.785 -0.5474 0.0648 -0.1373 17886TIP3 H1 8281 6.996 2.026 19.752 2.0653 -0.7060 -0.5515 17886TIP3 H2 8282 7.045 2.162 19.707 -1.5000 0.9202 0.1337 17887TIP3 OH2 8283 7.255 3.449 20.680 -0.2312 0.0374 0.0208 17887TIP3 H1 8284 7.228 3.535 20.648 0.6250 0.6549 0.8849 17887TIP3 H2 8285 7.254 3.393 20.603 -2.9561 0.2282 -0.1882 17888TIP3 OH2 8286 10.621 7.578 20.452 -0.3478 -0.8272 0.0038 17888TIP3 H1 8287 10.541 7.627 20.468 -0.0646 -0.3501 -0.0339 17888TIP3 H2 8288 10.644 7.598 20.361 -0.7145 -1.7343 -0.3002 17889TIP3 OH2 8289 2.219 5.203 21.585 -0.4726 -0.6035 0.3197 17889TIP3 H1 8290 2.269 5.141 21.639 0.0968 0.1809 0.7205 17889TIP3 H2 8291 2.136 5.213 21.631 0.8548 1.8996 2.5296 17890TIP3 OH2 8292 1.463 9.487 2.389 0.5568 0.3096 0.5776 17890TIP3 H1 8293 1.551 9.510 2.421 0.7614 1.2757 -0.6201 17890TIP3 H2 8294 1.479 9.423 2.320 0.2237 -0.4109 1.1483 17891TIP3 OH2 8295 2.382 8.100 0.973 -0.2552 -0.5401 0.3992 17891TIP3 H1 8296 2.406 8.118 0.882 1.0747 -1.3623 0.5547 17891TIP3 H2 8297 2.382 8.186 1.015 2.0047 -0.3864 0.2330 17892TIP3 OH2 8298 6.621 4.315 0.464 0.6655 -0.1533 0.0271 17892TIP3 H1 8299 6.584 4.403 0.455 -0.3304 -0.6420 -0.7931 17892TIP3 H2 8300 6.688 4.310 0.397 -0.8830 -0.8042 -1.5439 17893TIP3 OH2 8301 4.525 4.814 22.002 -0.0035 -0.4446 -0.6765 17893TIP3 H1 8302 4.511 4.721 21.983 -0.9911 -0.6578 0.8486 17893TIP3 H2 8303 4.551 4.815 22.094 2.3507 0.6449 -1.3018 17894TIP3 OH2 8304 2.134 10.096 0.029 0.4827 0.4248 -0.6360 17894TIP3 H1 8305 2.206 10.045 0.067 0.0551 0.2477 -0.0542 17894TIP3 H2 8306 2.149 10.090 -0.065 -0.3859 -2.0961 -0.7030 17895TIP3 OH2 8307 7.221 11.243 2.851 0.4548 0.4030 0.2870 17895TIP3 H1 8308 7.259 11.196 2.777 -0.7285 2.1865 -1.5664 17895TIP3 H2 8309 7.292 11.248 2.916 0.8508 -3.1826 0.3325 17896TIP3 OH2 8310 3.156 11.456 20.525 -0.1563 -0.0443 0.4016 17896TIP3 H1 8311 3.227 11.431 20.466 -0.6978 -0.2915 -0.1589 17896TIP3 H2 8312 3.195 11.455 20.612 0.7528 0.6683 0.0203 17897TIP3 OH2 8313 6.223 5.711 3.315 0.0548 -0.1081 -0.5712 17897TIP3 H1 8314 6.271 5.786 3.279 0.3313 0.1173 0.2532 17897TIP3 H2 8315 6.292 5.651 3.345 -0.1769 0.0819 0.3506 17898TIP3 OH2 8316 7.859 7.936 18.876 -0.5869 0.6703 -0.3485 17898TIP3 H1 8317 7.923 7.947 18.806 -0.4463 -2.4892 -0.8714 17898TIP3 H2 8318 7.778 7.971 18.839 -0.7066 -1.5854 -2.5359 17899TIP3 OH2 8319 2.137 3.334 18.532 0.4687 -0.3073 0.4326 17899TIP3 H1 8320 2.135 3.417 18.578 -2.3100 -0.7213 1.2065 17899TIP3 H2 8321 2.106 3.355 18.444 0.1064 -0.4652 0.5235 17900TIP3 OH2 8322 9.446 3.706 19.392 0.1564 -0.5028 -0.1353 17900TIP3 H1 8323 9.539 3.720 19.376 0.1605 -0.7685 -0.3548 17900TIP3 H2 8324 9.405 3.717 19.306 -0.1332 0.5603 0.1311 17901TIP3 OH2 8325 1.431 1.191 22.251 -0.5790 0.0356 -0.6786 17901TIP3 H1 8326 1.396 1.102 22.241 1.6435 -0.8156 -1.6006 17901TIP3 H2 8327 1.435 1.205 22.346 0.3885 -1.4572 -0.4683 17902TIP3 OH2 8328 5.098 7.023 1.476 -0.1090 0.2924 0.2493 17902TIP3 H1 8329 5.134 7.083 1.541 -0.2962 1.4010 -0.6526 17902TIP3 H2 8330 5.016 6.992 1.515 -0.0854 0.7343 0.6546 17903TIP3 OH2 8331 3.566 1.716 0.156 0.1580 0.1313 -0.3822 17903TIP3 H1 8332 3.629 1.650 0.128 -0.7197 -0.2072 -1.6639 17903TIP3 H2 8333 3.586 1.731 0.249 0.8199 -1.4329 -0.2394 17904TIP3 OH2 8334 9.236 3.128 21.042 -0.1587 -0.0002 -0.0171 17904TIP3 H1 8335 9.162 3.110 20.984 0.9742 -1.6432 -1.0538 17904TIP3 H2 8336 9.302 3.063 21.017 1.0453 0.3870 1.9450 17905TIP3 OH2 8337 1.065 5.124 21.095 -0.1098 -0.0972 0.6344 17905TIP3 H1 8338 0.981 5.157 21.063 -1.6532 -1.6015 2.7851 17905TIP3 H2 8339 1.080 5.043 21.045 1.5508 1.5254 -1.6831 17906TIP3 OH2 8340 5.702 5.214 20.897 -0.3935 -0.1953 -0.1761 17906TIP3 H1 8341 5.662 5.198 20.812 0.2836 0.1896 -0.5741 17906TIP3 H2 8342 5.793 5.187 20.887 -0.8951 -2.8020 1.2447 17907TIP3 OH2 8343 10.595 3.971 0.363 -0.4374 0.9249 -0.2375 17907TIP3 H1 8344 10.613 3.899 0.302 -0.5918 1.3973 -0.8594 17907TIP3 H2 8345 10.674 3.979 0.415 -0.3968 0.3455 -0.1965 17908TIP3 OH2 8346 1.493 6.867 0.544 -0.3882 0.1550 0.0250 17908TIP3 H1 8347 1.491 6.892 0.451 1.2478 -2.7205 -0.9148 17908TIP3 H2 8348 1.411 6.820 0.557 -0.0371 -0.5845 -0.3684 17909TIP3 OH2 8349 8.273 9.015 19.361 0.1579 -0.2695 -0.8108 17909TIP3 H1 8350 8.325 8.998 19.283 -0.7679 -0.7307 -1.3544 17909TIP3 H2 8351 8.238 8.929 19.385 1.1819 -0.2986 0.6767 17910TIP3 OH2 8352 8.230 -0.027 20.138 -0.3184 0.2120 -0.1252 17910TIP3 H1 8353 8.179 0.013 20.208 -0.0477 -0.7134 0.6220 17910TIP3 H2 8354 8.265 0.047 20.088 -0.0794 0.9073 1.0297 17911TIP3 OH2 8355 4.433 10.822 21.115 0.3656 -0.2020 -0.1949 17911TIP3 H1 8356 4.410 10.821 21.208 0.8496 0.3270 -0.0642 17911TIP3 H2 8357 4.409 10.910 21.085 1.6972 0.1957 -0.1718 17912TIP3 OH2 8358 3.717 2.283 20.881 -0.3447 0.5816 -0.6651 17912TIP3 H1 8359 3.705 2.226 20.957 -2.5442 0.8318 -0.7635 17912TIP3 H2 8360 3.704 2.226 20.806 -2.6490 1.1581 -0.7626 17913TIP3 OH2 8361 0.703 1.189 0.341 -0.5188 -0.1338 1.0477 17913TIP3 H1 8362 0.747 1.112 0.376 1.3004 0.9256 1.2233 17913TIP3 H2 8363 0.748 1.263 0.381 0.4674 1.1038 -2.0875 17914TIP3 OH2 8364 0.449 7.070 0.522 0.0317 -0.2935 0.1782 17914TIP3 H1 8365 0.399 7.080 0.441 3.9135 -0.6026 -2.5382 17914TIP3 H2 8366 0.471 6.977 0.526 -0.7473 -0.4437 2.1129 17915TIP3 OH2 8367 2.856 6.282 0.789 -0.5215 -0.0384 0.0801 17915TIP3 H1 8368 2.874 6.376 0.799 0.7640 -0.0056 -2.0103 17915TIP3 H2 8369 2.882 6.244 0.873 -1.4607 1.4969 1.1132 17916TIP3 OH2 8370 10.919 5.672 3.599 0.0648 -0.1204 0.0579 17916TIP3 H1 8371 10.929 5.580 3.575 1.5117 0.1086 -0.3442 17916TIP3 H2 8372 10.829 5.694 3.575 -0.2734 -1.3977 0.0912 17917TIP3 OH2 8373 6.701 11.048 21.347 0.1581 -0.4076 -0.0047 17917TIP3 H1 8374 6.765 11.028 21.279 0.0194 0.3410 -0.3698 17917TIP3 H2 8375 6.659 10.965 21.367 1.8026 -1.1019 0.8285 17918TIP3 OH2 8376 7.652 3.116 2.314 -0.2535 0.2835 0.1621 17918TIP3 H1 8377 7.730 3.062 2.328 0.2154 0.8570 -0.1748 17918TIP3 H2 8378 7.610 3.078 2.237 -0.8065 -0.5749 0.8620 17919TIP3 OH2 8379 0.082 11.448 21.949 -0.3449 0.4651 0.2467 17919TIP3 H1 8380 0.090 11.434 22.044 0.9734 1.1467 0.2691 17919TIP3 H2 8381 0.060 11.541 21.940 0.4069 0.6184 -0.1248 17920TIP3 OH2 8382 6.101 0.742 20.969 0.5302 0.4369 0.7119 17920TIP3 H1 8383 6.075 0.730 21.061 -1.4564 0.0662 0.1709 17920TIP3 H2 8384 6.065 0.827 20.945 -0.3994 -0.1597 -0.1237 17921TIP3 OH2 8385 6.911 4.687 2.652 -0.6861 0.0673 -0.3332 17921TIP3 H1 8386 6.875 4.713 2.737 -2.3868 2.2064 -1.6322 17921TIP3 H2 8387 6.967 4.612 2.673 1.0558 2.0617 3.0627 17922TIP3 OH2 8388 5.616 3.082 20.794 0.2474 -0.3242 -0.1931 17922TIP3 H1 8389 5.611 3.056 20.886 -2.5953 -0.1833 -0.2235 17922TIP3 H2 8390 5.697 3.133 20.788 0.7221 -0.6990 2.1137 17923TIP3 OH2 8391 4.443 2.100 21.606 0.0640 -0.5789 -0.1501 17923TIP3 H1 8392 4.374 2.130 21.546 0.5440 -0.1234 -0.4756 17923TIP3 H2 8393 4.519 2.153 21.584 0.0168 0.1796 1.4219 17924TIP3 OH2 8394 5.625 8.903 19.396 0.0244 -0.3129 -0.6084 17924TIP3 H1 8395 5.597 8.950 19.317 3.0492 0.8488 -1.1069 17924TIP3 H2 8396 5.585 8.952 19.467 0.5841 1.1750 -1.2721 17925TIP3 OH2 8397 3.892 2.971 1.696 0.0446 0.0009 0.1283 17925TIP3 H1 8398 3.937 2.925 1.625 0.6548 -0.5548 0.8690 17925TIP3 H2 8399 3.844 3.041 1.652 -0.7028 -1.1658 -1.0062 17926TIP3 OH2 8400 3.524 4.932 2.798 0.0175 -0.1070 -0.3021 17926TIP3 H1 8401 3.506 4.920 2.704 -0.5315 0.2277 -0.2434 17926TIP3 H2 8402 3.516 5.026 2.812 0.0463 -0.1616 0.0939 17927TIP3 OH2 8403 7.010 7.431 2.878 0.0812 0.2512 0.0327 17927TIP3 H1 8404 7.043 7.388 2.799 0.3700 -1.2815 0.9526 17927TIP3 H2 8405 7.044 7.521 2.872 -0.0101 0.2124 -1.6235 17928TIP3 OH2 8406 9.260 2.561 20.477 0.1567 -0.3261 0.1320 17928TIP3 H1 8407 9.218 2.639 20.442 -0.1619 -0.7963 -0.5739 17928TIP3 H2 8408 9.228 2.490 20.421 -0.7916 -1.2069 1.7364 17929TIP3 OH2 8409 1.359 8.669 0.462 -0.2382 -0.1716 0.6119 17929TIP3 H1 8410 1.446 8.631 0.451 0.9981 2.2536 1.2235 17929TIP3 H2 8411 1.347 8.725 0.385 -1.1440 -0.2664 0.6698 17930TIP3 OH2 8412 1.026 9.619 22.022 0.0253 -0.2671 -0.5864 17930TIP3 H1 8413 0.989 9.624 22.110 0.0334 -0.8129 -0.5433 17930TIP3 H2 8414 1.121 9.614 22.036 0.0360 -0.1866 -0.6305 17931TIP3 OH2 8415 6.787 2.579 0.475 -0.0044 0.1348 -0.5616 17931TIP3 H1 8416 6.864 2.562 0.528 -0.7893 0.2949 0.6789 17931TIP3 H2 8417 6.714 2.578 0.538 -1.4115 -2.9753 -2.0375 17932TIP3 OH2 8418 8.541 3.292 20.591 -0.2306 -0.0459 0.5538 17932TIP3 H1 8419 8.519 3.317 20.501 -1.1187 1.1537 1.0674 17932TIP3 H2 8420 8.544 3.375 20.638 1.9654 -0.4940 1.3009 17933TIP3 OH2 8421 0.640 0.718 19.110 -0.6361 0.0757 -0.1140 17933TIP3 H1 8422 0.666 0.807 19.091 -0.4187 -0.1320 -0.8109 17933TIP3 H2 8423 0.717 0.678 19.150 -0.6539 0.1283 -0.0264 17934TIP3 OH2 8424 1.305 4.873 1.370 -0.0721 -0.8127 -0.0026 17934TIP3 H1 8425 1.232 4.813 1.363 0.3274 -1.1518 -1.6597 17934TIP3 H2 8426 1.329 4.871 1.463 -2.4525 -0.2995 0.6963 17935TIP3 OH2 8427 6.684 9.058 20.031 0.0460 -0.1802 0.3601 17935TIP3 H1 8428 6.736 9.137 20.016 -0.5505 0.4852 1.6777 17935TIP3 H2 8429 6.749 8.989 20.042 0.5715 -0.1435 -1.9031 17936TIP3 OH2 8430 8.818 2.744 18.684 -0.1680 0.1413 -0.2694 17936TIP3 H1 8431 8.783 2.685 18.751 0.7120 -1.4935 -1.1830 17936TIP3 H2 8432 8.910 2.721 18.678 -0.2465 0.1424 -2.1201 17937TIP3 OH2 8433 4.049 9.281 2.454 -0.2838 -0.4955 0.0707 17937TIP3 H1 8434 3.997 9.312 2.381 -2.9281 -0.6850 1.7302 17937TIP3 H2 8435 4.119 9.229 2.414 -0.5049 0.9187 -2.3325 17938TIP3 OH2 8436 4.950 1.382 3.756 -0.7834 -0.9960 -0.2478 17938TIP3 H1 8437 4.947 1.324 3.680 1.7622 0.1543 -1.3399 17938TIP3 H2 8438 5.024 1.350 3.807 1.3738 1.7670 -1.4066 17939TIP3 OH2 8439 1.164 3.855 19.081 0.2996 -0.2876 0.7452 17939TIP3 H1 8440 1.110 3.797 19.134 -1.8689 0.3200 -0.6894 17939TIP3 H2 8441 1.204 3.798 19.016 -0.6092 -0.4083 0.2815 17940TIP3 OH2 8442 5.836 1.947 18.570 -0.0934 -0.4017 0.4926 17940TIP3 H1 8443 5.759 1.949 18.628 0.1917 -1.7480 0.9372 17940TIP3 H2 8444 5.879 2.031 18.586 -2.3815 1.2019 -1.0739 17941TIP3 OH2 8445 1.153 4.903 18.674 0.4046 0.1622 0.0440 17941TIP3 H1 8446 1.092 4.845 18.628 0.2907 -0.9354 1.5114 17941TIP3 H2 8447 1.232 4.902 18.620 0.2706 -1.0742 -0.1624 17942TIP3 OH2 8448 9.497 7.941 2.379 -0.1883 0.0354 0.3916 17942TIP3 H1 8449 9.516 8.034 2.371 -1.0517 0.1879 0.0675 17942TIP3 H2 8450 9.479 7.912 2.289 0.7613 -0.6053 0.3851 17943TIP3 OH2 8451 5.214 2.862 0.297 -0.9398 0.5836 0.1053 17943TIP3 H1 8452 5.232 2.908 0.379 -0.6438 0.9879 -0.1764 17943TIP3 H2 8453 5.205 2.933 0.232 1.9076 0.2161 -0.8205 17944TIP3 OH2 8454 2.195 6.593 21.679 0.1067 0.0869 0.2121 17944TIP3 H1 8455 2.231 6.509 21.709 0.7308 0.2304 -0.1262 17944TIP3 H2 8456 2.173 6.639 21.759 0.2463 -0.1870 0.4097 17945TIP3 OH2 8457 7.929 10.788 2.903 -0.1370 0.2150 -0.1129 17945TIP3 H1 8458 7.870 10.713 2.894 1.1422 -0.6773 -1.6414 17945TIP3 H2 8459 7.989 10.763 2.973 0.9588 -0.7399 -1.3258 17946TIP3 OH2 8460 6.723 7.455 0.025 0.2875 0.4220 -0.6080 17946TIP3 H1 8461 6.724 7.500 0.110 -0.8277 0.7461 -0.7544 17946TIP3 H2 8462 6.634 7.423 0.016 0.6124 -0.3148 -1.3053 17947TIP3 OH2 8463 0.360 4.998 21.750 -0.5233 -0.3972 -0.1078 17947TIP3 H1 8464 0.442 4.974 21.706 -0.9256 -0.4852 -0.8119 17947TIP3 H2 8465 0.316 4.914 21.765 0.5331 -0.5985 2.3586 17948TIP3 OH2 8466 5.091 11.005 21.073 1.0692 0.4458 0.5860 17948TIP3 H1 8467 5.159 10.961 21.123 0.9364 -0.8605 -0.2998 17948TIP3 H2 8468 5.095 10.963 20.986 1.0295 2.3317 -0.3746 17949TIP3 OH2 8469 10.013 4.662 1.633 0.3122 0.4007 0.5438 17949TIP3 H1 8470 10.072 4.700 1.567 -2.4375 3.7927 -0.3151 17949TIP3 H2 8471 10.049 4.690 1.717 0.3729 1.8559 0.0694 17950TIP3 OH2 8472 6.609 8.650 3.435 -0.0959 0.5853 -0.1721 17950TIP3 H1 8473 6.524 8.694 3.438 -1.9486 -2.7691 1.8235 17950TIP3 H2 8474 6.617 8.619 3.344 -1.1439 0.6988 -0.3121 17951TIP3 OH2 8475 11.255 1.025 19.732 -0.1382 -0.2616 -0.2085 17951TIP3 H1 8476 11.234 1.095 19.794 -0.3321 1.2075 -1.8443 17951TIP3 H2 8477 11.347 1.006 19.748 -0.2294 -0.0333 0.6394 17952TIP3 OH2 8478 2.140 0.177 18.600 0.5066 0.6370 0.1628 17952TIP3 H1 8479 2.173 0.091 18.572 -0.5291 0.8207 -1.7768 17952TIP3 H2 8480 2.078 0.156 18.671 0.1170 -0.2395 -0.4162 17953TIP3 OH2 8481 4.234 2.255 2.114 -0.4750 0.2281 0.5385 17953TIP3 H1 8482 4.310 2.210 2.076 -1.1077 -0.1200 -0.3506 17953TIP3 H2 8483 4.226 2.218 2.201 2.2417 2.4700 1.9102 17954TIP3 OH2 8484 3.595 0.970 3.362 0.0708 -0.4438 -0.2858 17954TIP3 H1 8485 3.690 0.981 3.360 0.2086 -1.5274 -0.4762 17954TIP3 H2 8486 3.562 1.040 3.305 0.7021 0.3003 0.2372 17955TIP3 OH2 8487 6.710 9.356 2.216 0.6370 0.0669 0.4356 17955TIP3 H1 8488 6.707 9.368 2.121 -0.4789 0.7102 0.5278 17955TIP3 H2 8489 6.793 9.312 2.232 1.7968 1.7218 -0.6466 17956TIP3 OH2 8490 5.182 2.441 20.500 -0.3398 0.5868 -0.1424 17956TIP3 H1 8491 5.123 2.366 20.505 -0.5830 0.7923 0.1335 17956TIP3 H2 8492 5.257 2.410 20.450 -1.0083 0.5442 -1.1546 17957TIP3 OH2 8493 1.189 8.156 2.466 0.0104 0.1738 0.0278 17957TIP3 H1 8494 1.159 8.208 2.390 0.1680 -0.3257 -0.3808 17957TIP3 H2 8495 1.199 8.067 2.431 0.8817 0.1085 0.4387 17958TIP3 OH2 8496 3.909 10.837 0.091 0.0615 0.0274 -0.2733 17958TIP3 H1 8497 3.918 10.745 0.114 0.1811 0.3101 0.8528 17958TIP3 H2 8498 3.823 10.863 0.123 1.1442 1.0165 2.0625 17959TIP3 OH2 8499 9.695 9.506 18.510 0.2313 -0.1859 -0.2005 17959TIP3 H1 8500 9.749 9.504 18.430 -1.3776 0.0518 -1.3288 17959TIP3 H2 8501 9.622 9.447 18.491 -0.9220 0.9647 0.5400 17960TIP3 OH2 8502 6.245 6.734 2.097 0.3230 -0.3147 0.0274 17960TIP3 H1 8503 6.179 6.803 2.108 0.9294 0.2046 0.5048 17960TIP3 H2 8504 6.246 6.717 2.003 0.4516 0.6162 -0.1476 17961TIP3 OH2 8505 9.595 5.708 0.884 -0.3073 0.1412 0.3906 17961TIP3 H1 8506 9.506 5.727 0.854 -0.4068 0.7996 1.0935 17961TIP3 H2 8507 9.622 5.787 0.930 1.2422 0.5768 -1.1708 17962TIP3 OH2 8508 2.988 5.882 3.035 0.1510 0.4119 0.4719 17962TIP3 H1 8509 3.019 5.792 3.037 -1.6955 -0.3159 -1.0596 17962TIP3 H2 8510 2.941 5.893 3.118 -0.5393 -0.4133 0.2051 17963TIP3 OH2 8511 0.377 9.176 20.212 0.6923 0.0207 0.1808 17963TIP3 H1 8512 0.343 9.087 20.218 0.6498 -0.0428 -0.7430 17963TIP3 H2 8513 0.392 9.189 20.118 4.1176 -0.2756 0.5705 17964TIP3 OH2 8514 5.705 4.941 4.418 0.0238 0.8104 0.7668 17964TIP3 H1 8515 5.793 4.978 4.411 0.5898 -0.3624 1.3737 17964TIP3 H2 8516 5.719 4.850 4.444 -1.3719 0.5874 0.8277 17965TIP3 OH2 8517 0.037 5.486 19.994 0.3162 0.4385 -0.7709 17965TIP3 H1 8518 0.040 5.565 20.048 1.3135 0.6784 -1.1627 17965TIP3 H2 8519 0.116 5.437 20.018 -0.2706 -0.4260 -0.5644 17966TIP3 OH2 8520 3.952 2.904 3.151 0.7686 0.8221 -0.4469 17966TIP3 H1 8521 4.023 2.841 3.142 1.0391 1.0356 0.1400 17966TIP3 H2 8522 3.874 2.851 3.167 1.2989 0.6633 1.9681 17967TIP3 OH2 8523 8.187 8.109 1.435 -0.2178 0.3152 0.0700 17967TIP3 H1 8524 8.130 8.067 1.370 -0.9744 0.1449 0.8236 17967TIP3 H2 8525 8.133 8.178 1.473 0.5969 1.1514 -0.2544 17968TIP3 OH2 8526 4.464 4.931 21.669 -0.2582 0.0049 0.1899 17968TIP3 H1 8527 4.493 5.011 21.712 -0.7128 -0.0807 0.6695 17968TIP3 H2 8528 4.385 4.956 21.621 -1.0355 -0.3620 1.2137 17969TIP3 OH2 8529 0.880 4.863 1.373 -0.4053 0.6052 0.3700 17969TIP3 H1 8530 0.828 4.808 1.432 0.5080 0.7996 1.3762 17969TIP3 H2 8531 0.970 4.850 1.400 0.1507 -0.0608 -1.6502 17970TIP3 OH2 8532 0.090 7.334 22.043 0.3811 -0.0929 0.2278 17970TIP3 H1 8533 0.083 7.279 22.121 1.5996 2.1791 2.0575 17970TIP3 H2 8534 0.009 7.385 22.043 1.0528 1.0034 0.9364 17971TIP3 OH2 8535 6.708 2.690 2.562 0.3262 -0.2571 0.0227 17971TIP3 H1 8536 6.683 2.778 2.591 0.5322 0.4234 -1.7542 17971TIP3 H2 8537 6.735 2.701 2.471 1.5319 -1.9661 0.1215 17972TIP3 OH2 8538 7.277 2.032 21.662 0.3101 0.1453 -0.2519 17972TIP3 H1 8539 7.214 2.066 21.598 -0.5242 -1.3416 -0.2743 17972TIP3 H2 8540 7.245 2.064 21.747 -0.4918 -0.5811 -0.2654 17973TIP3 OH2 8541 11.127 4.872 20.386 -0.2288 -0.4581 -0.4447 17973TIP3 H1 8542 11.050 4.927 20.370 -1.3640 -0.1531 4.5075 17973TIP3 H2 8543 11.194 4.934 20.417 0.7931 -1.1759 -1.1543 17974TIP3 OH2 8544 9.600 5.477 1.800 -0.1258 -0.5153 0.0832 17974TIP3 H1 8545 9.634 5.512 1.717 -1.1830 2.8915 0.9190 17974TIP3 H2 8546 9.638 5.390 1.806 0.9343 -0.4694 -3.4073 17975TIP3 OH2 8547 6.839 1.897 1.983 -0.1967 -0.6033 -0.4923 17975TIP3 H1 8548 6.913 1.850 2.022 -0.2802 -0.9917 -0.7986 17975TIP3 H2 8549 6.865 1.989 1.986 -0.2342 -0.6162 0.5482 17976TIP3 OH2 8550 8.379 5.496 2.426 -1.0212 -0.6198 -0.3253 17976TIP3 H1 8551 8.399 5.454 2.342 0.3872 -1.5321 0.4242 17976TIP3 H2 8552 8.287 5.520 2.419 -1.0528 -1.0859 -1.9620 17977TIP3 OH2 8553 9.017 10.989 22.166 0.3547 0.0185 0.1203 17977TIP3 H1 8554 8.926 11.010 22.188 0.3142 -1.3359 1.4489 17977TIP3 H2 8555 9.014 10.897 22.140 1.2884 0.1053 -0.3229 17978TIP3 OH2 8556 11.120 7.693 0.315 -0.3837 -0.1039 0.2164 17978TIP3 H1 8557 11.116 7.691 0.220 -1.4711 1.6403 0.1775 17978TIP3 H2 8558 11.055 7.627 0.343 2.1377 -2.9538 -0.1312 17979TIP3 OH2 8559 11.212 4.410 0.998 0.7285 -0.5225 -0.3006 17979TIP3 H1 8560 11.266 4.487 1.013 0.4493 -0.5478 0.8808 17979TIP3 H2 8561 11.251 4.342 1.052 -1.6640 0.0181 2.3284 17980TIP3 OH2 8562 4.995 7.942 22.483 0.2655 -0.3845 -0.0652 17980TIP3 H1 8563 4.970 7.924 22.574 2.6082 -1.1699 0.4750 17980TIP3 H2 8564 5.056 8.015 22.489 0.2696 -0.2901 -1.0468 17981TIP3 OH2 8565 9.836 5.400 22.050 0.4108 -0.0258 -0.2753 17981TIP3 H1 8566 9.783 5.380 22.128 0.5479 -0.1984 -0.2252 17981TIP3 H2 8567 9.784 5.365 21.977 0.0913 0.4978 -0.3044 17982TIP3 OH2 8568 8.779 2.780 18.425 -0.1296 -0.0533 -0.2457 17982TIP3 H1 8569 8.873 2.794 18.412 -0.2475 0.6916 -0.3105 17982TIP3 H2 8570 8.771 2.751 18.516 0.1895 -0.4009 -0.3251 17983TIP3 OH2 8571 7.408 10.853 21.896 -0.0016 0.0235 0.2957 17983TIP3 H1 8572 7.424 10.760 21.907 -0.6737 -0.5020 -2.4321 17983TIP3 H2 8573 7.495 10.893 21.895 0.2681 -0.3979 2.2560 17984TIP3 OH2 8574 3.052 5.315 20.006 0.1875 -0.3105 0.0459 17984TIP3 H1 8575 3.145 5.313 20.027 -0.0828 0.4593 1.4334 17984TIP3 H2 8576 3.031 5.408 19.997 -0.4040 -0.4861 -0.4438 17985TIP3 OH2 8577 11.527 9.561 2.043 0.1172 -0.7608 0.2741 17985TIP3 H1 8578 11.451 9.607 2.078 0.2035 -1.0518 0.8408 17985TIP3 H2 8579 11.567 9.519 2.118 -0.2783 -2.2439 -0.3148 17986TIP3 OH2 8580 4.592 0.282 20.934 0.1490 -0.0979 0.4689 17986TIP3 H1 8581 4.668 0.223 20.928 0.1038 0.0269 -2.3906 17986TIP3 H2 8582 4.625 0.356 20.984 1.4227 -0.7638 0.6789 17987TIP3 OH2 8583 8.321 6.583 2.583 -0.1137 -0.2701 -0.1824 17987TIP3 H1 8584 8.357 6.589 2.495 -0.4348 -0.8494 -0.3549 17987TIP3 H2 8585 8.398 6.587 2.641 -0.0097 1.7496 -0.4047 17988TIP3 OH2 8586 5.522 8.857 22.112 0.4497 0.5499 -0.7662 17988TIP3 H1 8587 5.463 8.799 22.063 -1.8617 -0.1229 2.4877 17988TIP3 H2 8588 5.502 8.945 22.080 -3.7789 0.5882 1.2026 17989TIP3 OH2 8589 2.409 0.331 2.033 -0.1127 -0.4059 -0.1225 17989TIP3 H1 8590 2.356 0.310 2.110 -0.6614 1.7859 0.1697 17989TIP3 H2 8591 2.350 0.381 1.976 0.9113 -0.1601 -0.9954 17990TIP3 OH2 8592 5.222 8.898 1.186 0.2574 0.3875 -0.5532 17990TIP3 H1 8593 5.150 8.902 1.123 1.1816 -0.5243 -1.7071 17990TIP3 H2 8594 5.301 8.905 1.133 1.0838 -1.1379 0.4020 17991TIP3 OH2 8595 1.560 1.927 1.233 -0.4788 -0.2718 0.5117 17991TIP3 H1 8596 1.465 1.922 1.220 -0.3207 0.3731 -1.1514 17991TIP3 H2 8597 1.589 1.836 1.226 -0.7398 -0.2513 -1.3564 17992TIP3 OH2 8598 0.918 2.917 22.221 0.3253 -0.2764 0.5892 17992TIP3 H1 8599 0.951 2.956 22.140 1.0411 -0.8611 0.5872 17992TIP3 H2 8600 0.905 2.825 22.199 0.2200 -0.3758 1.0510 17993TIP3 OH2 8601 5.802 10.038 1.350 0.8985 0.0132 0.3026 17993TIP3 H1 8602 5.819 9.945 1.335 -1.4677 -0.2484 -1.1887 17993TIP3 H2 8603 5.830 10.080 1.269 -1.4667 0.0777 -0.5306 17994TIP3 OH2 8604 2.346 6.506 2.108 0.2307 0.1153 -0.2637 17994TIP3 H1 8605 2.310 6.594 2.117 0.2252 0.0844 0.0259 17994TIP3 H2 8606 2.372 6.500 2.016 0.3349 0.4586 -0.2575 17995TIP3 OH2 8607 5.605 9.135 1.079 -0.4208 0.0544 0.1937 17995TIP3 H1 8608 5.524 9.164 1.121 -0.5236 0.1328 -0.0561 17995TIP3 H2 8609 5.590 9.043 1.060 -0.2243 -0.0814 0.6802 17996TIP3 OH2 8610 10.593 0.859 2.957 -0.2765 0.3833 0.5279 17996TIP3 H1 8611 10.650 0.934 2.946 2.2598 -1.6071 -1.0356 17996TIP3 H2 8612 10.539 0.858 2.877 0.8053 -0.2718 -0.2243 17997TIP3 OH2 8613 2.370 8.695 3.259 0.0502 0.5586 0.1334 17997TIP3 H1 8614 2.346 8.778 3.217 -0.4951 0.0689 -0.5635 17997TIP3 H2 8615 2.286 8.657 3.285 0.2937 0.2081 0.4112 17998TIP3 OH2 8616 5.894 10.896 2.131 0.2136 -0.2119 0.6618 17998TIP3 H1 8617 5.834 10.955 2.085 0.7141 -1.1591 -1.3022 17998TIP3 H2 8618 5.981 10.930 2.110 0.4957 -1.4614 -0.2766 17999TIP3 OH2 8619 3.994 9.595 19.960 0.2648 -0.2782 -0.3650 17999TIP3 H1 8620 3.903 9.566 19.961 0.0139 0.4410 -1.1576 17999TIP3 H2 8621 4.003 9.651 20.037 0.1085 -0.5444 -0.1513 18000TIP3 OH2 8622 6.305 7.666 0.498 -0.8669 -0.5887 0.6249 18000TIP3 H1 8623 6.364 7.741 0.509 -2.6486 1.1751 -0.9764 18000TIP3 H2 8624 6.341 7.617 0.424 -2.1898 1.4412 -1.4915 18001TIP3 OH2 8625 3.668 10.891 1.414 -0.7811 0.8053 -0.1565 18001TIP3 H1 8626 3.750 10.909 1.368 -0.1556 0.9120 0.9645 18001TIP3 H2 8627 3.616 10.841 1.351 1.2753 -1.8601 0.0521 18002TIP3 OH2 8628 11.282 7.742 2.219 0.1488 -0.1887 -0.1048 18002TIP3 H1 8629 11.301 7.823 2.172 -0.9613 0.0729 -0.1407 18002TIP3 H2 8630 11.258 7.770 2.307 -1.2206 -0.3697 -0.3968 18003TIP3 OH2 8631 1.630 5.368 1.191 -0.5898 -0.9334 -0.1308 18003TIP3 H1 8632 1.653 5.373 1.284 -1.0775 -0.9094 -0.0053 18003TIP3 H2 8633 1.686 5.300 1.155 0.7504 0.1642 -0.1777 18004TIP3 OH2 8634 10.925 10.686 1.082 0.2074 -0.5781 0.3227 18004TIP3 H1 8635 10.866 10.632 1.028 0.4692 0.4512 -1.0628 18004TIP3 H2 8636 11.010 10.642 1.076 0.2662 -0.4056 -0.2507 18005TIP3 OH2 8637 3.888 10.148 2.098 0.0551 -0.3956 -0.2097 18005TIP3 H1 8638 3.813 10.127 2.043 1.1783 0.7042 -2.2962 18005TIP3 H2 8639 3.877 10.240 2.121 -0.3572 -0.8172 1.4263 18006TIP3 OH2 8640 7.450 11.516 2.470 -0.5643 0.0938 0.1770 18006TIP3 H1 8641 7.395 11.438 2.479 -0.5641 0.3094 2.8924 18006TIP3 H2 8642 7.537 11.482 2.450 -0.8568 -0.5192 -0.0740 18007TIP3 OH2 8643 8.749 8.435 20.849 0.3025 -0.4172 -1.1921 18007TIP3 H1 8644 8.717 8.367 20.790 0.3360 -1.0627 -0.4913 18007TIP3 H2 8645 8.806 8.489 20.796 0.6114 -1.1929 -1.6681 18008TIP3 OH2 8646 6.981 10.845 1.449 0.4809 -0.2420 0.0652 18008TIP3 H1 8647 6.986 10.935 1.479 2.3343 -0.4978 0.6728 18008TIP3 H2 8648 7.019 10.847 1.361 1.8328 -0.6027 0.6099 18009TIP3 OH2 8649 6.527 8.437 0.522 1.0899 -0.0976 0.5671 18009TIP3 H1 8650 6.451 8.383 0.501 -0.2613 1.6632 0.7204 18009TIP3 H2 8651 6.576 8.444 0.440 0.5273 -0.3943 0.2021 18010TIP3 OH2 8652 4.588 0.039 20.634 0.0287 -0.1790 0.5836 18010TIP3 H1 8653 4.560 0.127 20.608 -1.2619 -0.3647 1.2412 18010TIP3 H2 8654 4.552 -0.018 20.566 0.4136 -0.2502 0.4389 18011TIP3 OH2 8655 1.009 9.422 0.148 0.1069 0.5748 0.3094 18011TIP3 H1 8656 1.072 9.472 0.198 0.7287 -0.3790 0.5054 18011TIP3 H2 8657 0.924 9.453 0.178 0.4749 1.5404 0.3739 18012TIP3 OH2 8658 8.863 2.370 2.824 -0.0941 -0.1209 0.6505 18012TIP3 H1 8659 8.782 2.359 2.873 -0.7961 0.8281 -0.2235 18012TIP3 H2 8660 8.848 2.322 2.742 0.6095 -0.7353 0.8729 18013TIP3 OH2 8661 7.109 0.435 20.613 0.0000 0.3432 0.1104 18013TIP3 H1 8662 7.084 0.357 20.663 -0.0997 0.1132 -0.2917 18013TIP3 H2 8663 7.190 0.465 20.653 1.0436 -1.0356 -0.8721 18014TIP3 OH2 8664 5.932 5.764 3.046 -0.5478 0.1013 0.2251 18014TIP3 H1 8665 5.883 5.753 2.965 -0.1634 -0.7962 0.1121 18014TIP3 H2 8666 6.013 5.807 3.020 -0.9718 0.9792 0.3203 18015TIP3 OH2 8667 8.669 1.853 0.416 0.0519 -0.2159 0.9402 18015TIP3 H1 8668 8.619 1.780 0.381 -2.7653 2.2517 -0.6496 18015TIP3 H2 8669 8.634 1.866 0.504 0.5334 -0.7242 1.2126 18016TIP3 OH2 8670 1.446 8.174 20.881 -1.1319 -0.2556 -0.1682 18016TIP3 H1 8671 1.410 8.088 20.904 -3.4564 0.3943 -1.0409 18016TIP3 H2 8672 1.383 8.236 20.917 0.1167 1.0648 -0.2025 18017TIP3 OH2 8673 4.164 1.214 0.226 0.5328 0.0120 -0.6320 18017TIP3 H1 8674 4.141 1.182 0.139 -0.5028 2.0109 -1.1682 18017TIP3 H2 8675 4.101 1.172 0.285 -0.2996 0.4376 -1.1963 18018TIP3 OH2 8676 3.026 1.671 21.289 -0.9989 0.0976 -0.0489 18018TIP3 H1 8677 2.991 1.657 21.201 0.2636 0.7791 -0.6943 18018TIP3 H2 8678 3.029 1.767 21.298 -2.1824 0.0568 1.2083 18019TIP3 OH2 8679 0.954 8.251 21.199 -0.7508 0.4836 -0.6304 18019TIP3 H1 8680 0.893 8.190 21.240 1.1504 -0.2220 1.3659 18019TIP3 H2 8681 0.970 8.214 21.112 0.8049 -2.3523 0.7225 18020TIP3 OH2 8682 0.810 5.389 19.797 0.4471 0.0302 0.6919 18020TIP3 H1 8683 0.832 5.454 19.731 1.4721 -2.1089 -1.2467 18020TIP3 H2 8684 0.722 5.359 19.773 0.6083 -0.3759 0.5920 18021TIP3 OH2 8685 9.348 3.482 20.812 -0.3844 -0.3851 -0.4268 18021TIP3 H1 8686 9.430 3.530 20.806 -1.5567 1.6896 -1.0448 18021TIP3 H2 8687 9.308 3.514 20.893 -1.4086 0.0816 -1.0974 18022TIP3 OH2 8688 1.225 5.722 21.069 -0.2933 0.0200 0.0492 18022TIP3 H1 8689 1.195 5.635 21.043 -0.8374 -0.2683 1.5531 18022TIP3 H2 8690 1.150 5.780 21.050 -0.3958 -0.0520 0.2360 18023TIP3 OH2 8691 10.166 3.833 20.656 0.6157 -0.2932 0.4967 18023TIP3 H1 8692 10.078 3.833 20.619 0.8695 -2.0159 -0.1825 18023TIP3 H2 8693 10.210 3.760 20.614 1.9468 -0.3127 1.8449 18024TIP3 OH2 8694 5.667 4.133 1.992 0.5431 0.4948 -0.5255 18024TIP3 H1 8695 5.598 4.124 2.057 -1.0397 2.0496 -1.8761 18024TIP3 H2 8696 5.668 4.049 1.945 -0.2896 0.3750 -0.3389 18025TIP3 OH2 8697 7.161 4.252 21.966 0.5147 0.0008 0.4149 18025TIP3 H1 8698 7.140 4.178 22.023 -0.0381 -1.3776 -1.4809 18025TIP3 H2 8699 7.076 4.287 21.940 0.6694 -0.7117 -1.1613 18026TIP3 OH2 8700 9.863 9.972 1.420 -0.1983 1.1528 0.0014 18026TIP3 H1 8701 9.768 9.978 1.434 0.1053 0.8877 2.6911 18026TIP3 H2 8702 9.873 9.906 1.351 -1.9425 0.3935 0.4166 18027TIP3 OH2 8703 11.103 10.518 3.432 0.0150 0.0371 0.1631 18027TIP3 H1 8704 11.115 10.613 3.427 -1.1602 0.2718 1.3146 18027TIP3 H2 8705 11.134 10.494 3.519 -0.4904 -0.5032 0.2047 18028TIP3 OH2 8706 8.688 10.199 20.653 -0.3465 0.1948 0.2564 18028TIP3 H1 8707 8.651 10.124 20.608 -0.7560 1.2393 -1.2322 18028TIP3 H2 8708 8.644 10.201 20.738 -1.6256 -0.2482 -0.3673 18029TIP3 OH2 8709 7.047 2.461 0.900 0.2308 -0.1189 -0.0078 18029TIP3 H1 8710 7.057 2.378 0.946 -1.8520 0.0694 0.9098 18029TIP3 H2 8711 7.107 2.520 0.945 0.8863 -0.8352 0.0817 18030TIP3 OH2 8712 0.201 5.076 19.273 0.1113 -0.4877 0.2519 18030TIP3 H1 8713 0.236 5.055 19.360 0.2869 -0.0070 0.3024 18030TIP3 H2 8714 0.126 5.018 19.263 -1.4182 1.0774 1.7428 18031TIP3 OH2 8715 1.067 8.245 2.090 0.1779 -0.7910 0.2497 18031TIP3 H1 8716 1.130 8.303 2.133 1.0211 -1.0581 -0.5708 18031TIP3 H2 8717 1.091 8.157 2.121 -0.4051 -0.8141 0.6571 18032TIP3 OH2 8718 10.338 2.399 19.810 -0.3165 0.5349 -0.0631 18032TIP3 H1 8719 10.247 2.430 19.807 -0.4677 0.0389 -1.1112 18032TIP3 H2 8720 10.373 2.419 19.723 0.2458 -0.2289 -0.0230 18033TIP3 OH2 8721 6.161 5.703 21.787 0.3316 0.2528 -0.2609 18033TIP3 H1 8722 6.250 5.727 21.813 0.5442 -0.2575 -0.4982 18033TIP3 H2 8723 6.150 5.613 21.820 0.3776 -0.1654 -1.3593 18034TIP3 OH2 8724 10.456 10.784 21.169 -0.3246 -0.0335 0.2880 18034TIP3 H1 8725 10.413 10.699 21.159 1.9454 -1.1266 -1.1982 18034TIP3 H2 8726 10.490 10.782 21.259 1.4401 -1.6733 -0.3389 18035TIP3 OH2 8727 4.439 8.045 1.396 0.1232 -0.8504 -0.1667 18035TIP3 H1 8728 4.368 8.093 1.353 1.0278 0.6908 -0.0149 18035TIP3 H2 8729 4.405 7.957 1.407 -1.7058 -0.1953 -0.2527 18036TIP3 OH2 8730 7.051 3.384 1.806 0.4766 -0.6896 0.5606 18036TIP3 H1 8731 7.062 3.402 1.713 0.9857 -0.3095 0.6876 18036TIP3 H2 8732 6.960 3.356 1.815 -1.2106 3.9109 0.6096 18037TIP3 OH2 8733 3.397 8.698 0.769 0.5409 0.0572 -0.3280 18037TIP3 H1 8734 3.390 8.771 0.831 0.6463 1.1688 -1.5742 18037TIP3 H2 8735 3.320 8.707 0.713 1.5928 0.4724 -1.7685 18038TIP3 OH2 8736 4.356 8.742 2.409 0.0455 -0.4009 0.0308 18038TIP3 H1 8737 4.450 8.725 2.414 -0.0568 -1.5223 -1.3416 18038TIP3 H2 8738 4.323 8.716 2.495 1.0800 0.8221 0.8410 18039TIP3 OH2 8739 6.533 11.522 22.337 0.4545 0.3249 -0.1978 18039TIP3 H1 8740 6.476 11.448 22.356 -0.3665 0.5940 -1.4784 18039TIP3 H2 8741 6.621 11.485 22.338 0.1966 -0.3097 0.8202 18040TIP3 OH2 8742 0.249 5.452 1.140 -0.0022 0.1306 0.2358 18040TIP3 H1 8743 0.240 5.545 1.118 3.4477 0.6022 0.2956 18040TIP3 H2 8744 0.232 5.406 1.058 -1.9077 0.7356 0.2422 18041TIP3 OH2 8745 8.856 7.920 20.801 -0.1290 -1.0013 -0.2120 18041TIP3 H1 8746 8.910 7.960 20.869 -0.6367 -0.4970 -0.0929 18041TIP3 H2 8747 8.863 7.980 20.727 -2.0182 0.1024 0.4391 18042TIP3 OH2 8748 4.020 2.116 2.528 0.4647 -0.2114 -0.7123 18042TIP3 H1 8749 3.949 2.112 2.464 -0.5616 -3.0721 0.4419 18042TIP3 H2 8750 3.984 2.161 2.603 0.2968 -0.4919 -0.6235 18043TIP3 OH2 8751 1.959 4.684 3.166 -0.1524 0.3085 0.0217 18043TIP3 H1 8752 1.949 4.777 3.187 -0.8103 0.4884 -1.0031 18043TIP3 H2 8753 1.878 4.644 3.200 -1.8193 0.7936 -3.0080 18044TIP3 OH2 8754 8.623 8.660 20.910 0.5870 0.3949 -0.1249 18044TIP3 H1 8755 8.662 8.725 20.852 1.8098 0.1005 0.3318 18044TIP3 H2 8756 8.675 8.581 20.895 -1.8091 -0.9883 -1.7849 18045TIP3 OH2 8757 2.131 10.663 21.624 -0.1256 0.0698 -0.3970 18045TIP3 H1 8758 2.066 10.734 21.622 -1.1753 -0.8140 1.1288 18045TIP3 H2 8759 2.206 10.702 21.668 -0.7356 0.2374 0.5345 18046TIP3 OH2 8760 11.021 5.243 19.484 -0.3806 0.1330 0.3701 18046TIP3 H1 8761 11.029 5.245 19.389 -1.3462 -0.8251 0.2557 18046TIP3 H2 8762 10.938 5.287 19.502 0.3757 1.4115 0.8730 18047TIP3 OH2 8763 8.346 8.177 1.627 0.0039 0.9477 0.0223 18047TIP3 H1 8764 8.306 8.117 1.564 1.5614 0.6755 -0.7678 18047TIP3 H2 8765 8.274 8.231 1.657 -1.0399 0.1662 -0.9600 18048TIP3 OH2 8766 1.560 8.416 22.036 0.2183 -0.1070 -0.2562 18048TIP3 H1 8767 1.475 8.449 22.063 0.8894 1.6568 -0.2175 18048TIP3 H2 8768 1.552 8.402 21.942 -0.1735 -0.1451 -0.2165 18049TIP3 OH2 8769 0.684 7.682 1.056 -0.4116 -0.4906 -0.3624 18049TIP3 H1 8770 0.661 7.621 0.986 -0.8472 -2.4502 1.4049 18049TIP3 H2 8771 0.746 7.634 1.111 0.1498 1.1019 0.4788 18050TIP3 OH2 8772 7.466 10.744 18.660 0.3320 0.0260 -0.3295 18050TIP3 H1 8773 7.532 10.762 18.727 0.6491 0.3552 -0.7244 18050TIP3 H2 8774 7.384 10.775 18.698 0.8951 2.6727 -1.0973 18051TIP3 OH2 8775 0.760 7.204 0.628 0.0800 -0.0046 0.2830 18051TIP3 H1 8776 0.795 7.293 0.628 1.8696 -0.6429 -1.4073 18051TIP3 H2 8777 0.808 7.159 0.559 1.2845 -3.0724 2.8722 18052TIP3 OH2 8778 3.381 5.400 2.891 -0.7337 0.6104 -0.3470 18052TIP3 H1 8779 3.313 5.373 2.953 -0.1366 1.6435 0.8013 18052TIP3 H2 8780 3.380 5.495 2.894 0.7331 0.6478 -0.3375 18053TIP3 OH2 8781 0.736 9.657 21.367 -0.3714 -0.6551 0.4149 18053TIP3 H1 8782 0.816 9.612 21.397 -0.4257 -0.6038 0.6428 18053TIP3 H2 8783 0.699 9.694 21.447 0.5555 1.2531 0.0028 18054TIP3 OH2 8784 2.582 10.123 22.354 0.1748 -0.3317 0.1725 18054TIP3 H1 8785 2.578 10.051 22.416 0.7790 0.2742 0.9235 18054TIP3 H2 8786 2.500 10.116 22.305 0.5086 -1.9241 -0.2364 18055TIP3 OH2 8787 4.057 10.903 19.257 -0.0486 -0.3038 0.1490 18055TIP3 H1 8788 4.119 10.967 19.292 -0.4391 0.0086 0.2724 18055TIP3 H2 8789 4.044 10.929 19.166 1.6961 -1.6706 -0.5518 18056TIP3 OH2 8790 2.949 2.948 2.588 -0.3729 0.4033 0.0229 18056TIP3 H1 8791 2.984 2.869 2.546 -0.6426 1.0584 -1.4783 18056TIP3 H2 8792 2.854 2.937 2.585 -0.3994 0.5597 0.2665 18057TIP3 OH2 8793 4.033 10.665 0.630 -1.4480 0.5980 0.3621 18057TIP3 H1 8794 4.020 10.636 0.721 -0.2317 1.2114 0.7496 18057TIP3 H2 8795 4.097 10.735 0.636 0.5192 -0.9540 -1.1943 18058TIP3 OH2 8796 11.023 6.759 21.711 -0.1921 0.0552 0.2493 18058TIP3 H1 8797 11.080 6.771 21.636 -1.3920 2.7063 -0.3637 18058TIP3 H2 8798 11.032 6.841 21.761 -3.2001 0.5441 0.2108 18059TIP3 OH2 8799 11.412 10.320 2.513 0.4327 0.0782 0.0635 18059TIP3 H1 8800 11.369 10.234 2.519 2.0879 -0.7368 0.7580 18059TIP3 H2 8801 11.364 10.375 2.575 0.4720 -0.8454 0.9326 18060TIP3 OH2 8802 8.319 10.029 22.503 -0.0236 0.0593 0.4271 18060TIP3 H1 8803 8.375 10.087 22.452 0.3189 -0.1015 0.6208 18060TIP3 H2 8804 8.237 10.078 22.512 0.5678 0.9112 1.3763 18061TIP3 OH2 8805 8.871 11.179 2.891 -0.5844 -0.4227 -0.2466 18061TIP3 H1 8806 8.815 11.175 2.813 -0.3017 1.8695 -0.6561 18061TIP3 H2 8807 8.946 11.232 2.863 -1.5990 2.5396 2.1304 18062TIP3 OH2 8808 10.513 1.326 21.008 -0.3054 0.1683 0.1089 18062TIP3 H1 8809 10.607 1.326 21.028 -0.0925 1.4181 -0.8083 18062TIP3 H2 8810 10.489 1.418 21.002 -1.3409 -0.1300 -0.7704 18063TIP3 OH2 8811 6.970 5.496 2.243 0.1486 0.6491 0.2228 18063TIP3 H1 8812 6.925 5.580 2.239 -1.2969 -0.0943 0.2142 18063TIP3 H2 8813 6.983 5.479 2.336 0.8261 1.0662 0.2097 18064TIP3 OH2 8814 3.314 6.773 3.176 -0.0893 0.1677 -0.5643 18064TIP3 H1 8815 3.311 6.762 3.080 -2.2066 -1.6060 -0.3856 18064TIP3 H2 8816 3.403 6.750 3.200 0.1401 -0.5930 -2.0157 18065TIP3 OH2 8817 9.948 10.541 19.082 -0.2995 0.2977 -0.7241 18065TIP3 H1 8818 9.853 10.543 19.090 -0.4710 -2.2547 -1.0961 18065TIP3 H2 8819 9.974 10.464 19.133 1.4581 0.3373 -1.4791 18066TIP3 OH2 8820 7.147 9.391 20.117 0.4642 -0.6444 0.2690 18066TIP3 H1 8821 7.082 9.444 20.162 0.8727 -0.4941 0.6791 18066TIP3 H2 8822 7.177 9.446 20.044 1.2374 -0.1182 0.9730 18067TIP3 OH2 8823 1.085 1.489 3.324 0.3914 -0.8128 0.7226 18067TIP3 H1 8824 1.045 1.442 3.252 -2.2827 -1.1564 2.3018 18067TIP3 H2 8825 1.132 1.421 3.374 -0.2216 -1.1283 0.8822 18068TIP3 OH2 8826 0.143 0.749 1.594 0.0334 -0.7678 0.3256 18068TIP3 H1 8827 0.074 0.813 1.612 0.7859 0.0073 0.5733 18068TIP3 H2 8828 0.157 0.754 1.499 -1.0752 -1.8183 0.0914 18069TIP3 OH2 8829 11.367 10.048 0.090 -0.1725 0.2952 0.0886 18069TIP3 H1 8830 11.421 10.077 0.016 -0.4467 2.0104 0.5242 18069TIP3 H2 8831 11.290 10.009 0.049 0.6063 -0.6494 -0.5305 18070TIP3 OH2 8832 2.254 0.151 3.296 0.1940 0.2882 -0.1033 18070TIP3 H1 8833 2.303 0.205 3.358 -0.1604 1.1219 -0.5260 18070TIP3 H2 8834 2.170 0.195 3.288 -0.6070 -1.0853 0.5445 18071TIP3 OH2 8835 6.143 3.405 0.134 0.2319 -0.6131 0.1810 18071TIP3 H1 8836 6.202 3.331 0.148 -0.3377 -0.6559 2.9718 18071TIP3 H2 8837 6.146 3.454 0.216 -1.7170 0.7654 -0.4907 18072TIP3 OH2 8838 4.091 5.621 1.442 -0.0572 0.1262 -0.9612 18072TIP3 H1 8839 4.118 5.601 1.352 -3.0794 -1.0197 -1.7383 18072TIP3 H2 8840 3.995 5.613 1.441 -0.1695 -0.5212 2.5189 18073TIP3 OH2 8841 5.829 9.370 1.232 -0.0926 0.2813 0.5944 18073TIP3 H1 8842 5.771 9.386 1.158 -0.9298 0.6193 1.3078 18073TIP3 H2 8843 5.778 9.397 1.309 -0.0701 -2.0955 1.5135 18074TIP3 OH2 8844 8.934 6.162 21.335 -0.5459 -0.3996 0.1548 18074TIP3 H1 8845 8.976 6.247 21.339 -0.2918 -0.3894 -1.7698 18074TIP3 H2 8846 8.978 6.109 21.402 0.0897 0.6278 0.5585 18075TIP3 OH2 8847 4.513 7.227 21.767 -0.5893 0.3419 -0.2884 18075TIP3 H1 8848 4.485 7.315 21.793 0.3259 0.9179 -1.1937 18075TIP3 H2 8849 4.454 7.203 21.695 -0.7779 0.2535 -0.1032 18076TIP3 OH2 8850 3.812 7.821 22.450 0.3029 -0.2841 0.0025 18076TIP3 H1 8851 3.738 7.857 22.400 -0.0861 -2.7497 -1.3760 18076TIP3 H2 8852 3.780 7.818 22.540 -0.4507 0.6550 -0.2028 18077TIP3 OH2 8853 8.208 7.243 2.029 -0.4378 -0.0731 0.3643 18077TIP3 H1 8854 8.235 7.157 1.996 -1.2100 -0.9333 1.8605 18077TIP3 H2 8855 8.180 7.291 1.951 -1.1275 -1.6225 -0.3954 18078TIP3 OH2 8856 7.119 3.297 2.495 0.3372 0.2502 -0.4881 18078TIP3 H1 8857 7.191 3.358 2.481 -0.6240 1.5265 -0.1181 18078TIP3 H2 8858 7.138 3.223 2.438 1.0630 1.3135 -1.6683 18079TIP3 OH2 8859 0.672 10.341 19.479 -0.5304 0.7265 0.4897 18079TIP3 H1 8860 0.586 10.320 19.444 0.2495 1.5206 -2.1277 18079TIP3 H2 8861 0.688 10.431 19.450 1.7553 0.1090 -0.3531 18080TIP3 OH2 8862 10.140 7.573 2.462 0.2527 0.8752 0.1327 18080TIP3 H1 8863 10.174 7.552 2.550 -1.1057 0.6463 0.6289 18080TIP3 H2 8864 10.094 7.494 2.435 2.8309 -0.0691 -1.9661 18081TIP3 OH2 8865 4.194 6.357 21.788 0.3473 -0.2732 0.5489 18081TIP3 H1 8866 4.174 6.423 21.722 2.8932 -1.4047 -1.5816 18081TIP3 H2 8867 4.109 6.319 21.812 -0.7690 0.9931 -1.2065 18082TIP3 OH2 8868 7.979 8.685 2.036 0.5827 -0.2801 -0.0640 18082TIP3 H1 8869 8.013 8.623 1.971 -0.1237 -0.1388 -0.5824 18082TIP3 H2 8870 8.057 8.722 2.077 1.0633 -0.0306 -1.1555 18083TIP3 OH2 8871 3.396 5.108 22.028 0.8435 0.3374 -0.2078 18083TIP3 H1 8872 3.375 5.108 22.121 3.0656 -0.4419 0.3590 18083TIP3 H2 8873 3.328 5.053 21.988 -0.3878 1.0276 0.8481 18084TIP3 OH2 8874 9.106 2.461 3.284 -0.5195 0.2621 0.0289 18084TIP3 H1 8875 9.071 2.505 3.362 1.0833 0.6827 0.5670 18084TIP3 H2 8876 9.046 2.389 3.268 -1.7725 1.1130 0.6990 18085TIP3 OH2 8877 4.364 4.308 22.037 -0.1275 -0.0821 -0.0975 18085TIP3 H1 8878 4.427 4.244 22.072 -1.2478 -1.5323 -0.6065 18085TIP3 H2 8879 4.320 4.261 21.966 -3.3298 0.0014 1.6352 18086TIP3 OH2 8880 9.507 0.511 21.895 -0.1933 0.6700 -0.2922 18086TIP3 H1 8881 9.584 0.509 21.952 -0.6821 0.5408 0.3648 18086TIP3 H2 8882 9.541 0.484 21.809 0.3065 -0.3876 0.2186 18087TIP3 OH2 8883 2.191 7.513 21.874 0.0995 0.1773 -0.0195 18087TIP3 H1 8884 2.228 7.527 21.962 -0.0599 1.0697 -0.0863 18087TIP3 H2 8885 2.107 7.557 21.876 -0.1192 -0.2095 -0.4836 18088TIP3 OH2 8886 6.072 0.945 2.491 0.1005 0.3640 0.0361 18088TIP3 H1 8887 6.161 0.971 2.469 -0.2054 1.6599 0.2487 18088TIP3 H2 8888 6.066 0.853 2.464 1.1411 0.5880 -1.0225 18089TIP3 OH2 8889 3.951 9.096 1.714 -0.5797 0.0813 -0.5957 18089TIP3 H1 8890 3.996 9.161 1.659 -1.0696 -0.6878 -1.9427 18089TIP3 H2 8891 3.892 9.050 1.654 -0.6737 -1.2204 0.4556 18090TIP3 OH2 8892 5.460 9.903 19.882 -0.4402 -0.0387 -0.1945 18090TIP3 H1 8893 5.454 9.982 19.829 -0.1128 0.8763 1.0962 18090TIP3 H2 8894 5.535 9.918 19.940 -0.9953 -0.8449 0.7734 18091TIP3 OH2 8895 11.082 5.364 21.905 -0.4020 -0.3425 -0.1395 18091TIP3 H1 8896 11.037 5.311 21.839 -2.4658 0.6844 0.3564 18091TIP3 H2 8897 11.013 5.417 21.944 1.3716 1.9055 0.1629 18092TIP3 OH2 8898 6.087 5.215 4.045 -0.1630 -0.0006 -0.6302 18092TIP3 H1 8899 6.011 5.226 4.102 0.5626 1.2065 0.1643 18092TIP3 H2 8900 6.160 5.252 4.095 0.5645 0.7919 -2.1868 18093TIP3 OH2 8901 10.082 6.754 21.686 0.1755 0.4746 0.0366 18093TIP3 H1 8902 10.154 6.811 21.711 0.5677 -0.4146 1.0130 18093TIP3 H2 8903 10.025 6.809 21.631 2.0372 0.9450 -1.5257 18094TIP3 OH2 8904 6.013 9.916 2.907 -0.3288 0.4060 0.1156 18094TIP3 H1 8905 6.100 9.956 2.912 -0.8037 1.4321 0.4525 18094TIP3 H2 8906 5.956 9.986 2.876 -0.9847 -0.3526 -0.4366 18095TIP3 OH2 8907 4.158 3.897 20.716 0.1816 0.1810 0.0484 18095TIP3 H1 8908 4.179 3.871 20.806 -0.9535 -3.0390 -0.4826 18095TIP3 H2 8909 4.070 3.934 20.720 -0.6570 -1.6822 0.1214 18096TIP3 OH2 8910 10.936 5.573 22.275 -0.2441 -0.4453 0.2376 18096TIP3 H1 8911 10.860 5.617 22.313 -0.5534 -1.7709 1.2506 18096TIP3 H2 8912 11.010 5.608 22.323 0.2274 2.8517 -2.5181 18097TIP3 OH2 8913 8.575 2.197 2.047 0.6780 -0.2845 0.1572 18097TIP3 H1 8914 8.655 2.160 2.084 -0.0626 -0.1543 1.9944 18097TIP3 H2 8915 8.505 2.140 2.079 -0.1779 0.9135 0.4961 18098TIP3 OH2 8916 2.431 5.458 21.321 0.0676 -0.2507 0.1089 18098TIP3 H1 8917 2.336 5.446 21.329 -0.0370 1.1553 1.5266 18098TIP3 H2 8918 2.465 5.440 21.408 0.9484 0.4701 -0.0692 18099TIP3 OH2 8919 4.181 5.435 1.248 0.5818 0.2517 0.6019 18099TIP3 H1 8920 4.247 5.366 1.249 -1.2427 -1.5725 1.9618 18099TIP3 H2 8921 4.133 5.421 1.166 1.8139 1.6081 -0.4111 18100TIP3 OH2 8922 5.918 2.868 20.320 -0.1407 -0.4686 -0.3962 18100TIP3 H1 8923 6.006 2.894 20.294 0.3262 -0.1767 1.3808 18100TIP3 H2 8924 5.896 2.796 20.260 0.8625 0.1445 -1.5441 18101TIP3 OH2 8925 9.457 7.648 19.287 -0.2204 0.3355 0.0822 18101TIP3 H1 8926 9.459 7.558 19.318 1.1505 -0.0134 -0.9667 18101TIP3 H2 8927 9.412 7.644 19.203 -0.1294 0.6198 0.0174 18102TIP3 OH2 8928 7.635 0.841 0.036 0.1069 1.0238 0.3970 18102TIP3 H1 8929 7.592 0.926 0.042 -1.8323 0.0705 0.9709 18102TIP3 H2 8930 7.656 0.831 -0.057 -0.2196 1.8503 0.2283 18103TIP3 OH2 8931 6.238 1.402 22.302 0.5575 0.3007 -0.5915 18103TIP3 H1 8932 6.252 1.330 22.240 1.0106 0.3455 -0.5470 18103TIP3 H2 8933 6.180 1.462 22.256 -1.4560 -1.0299 0.1180 18104TIP3 OH2 8934 5.813 10.889 2.590 0.4980 0.6607 -0.1186 18104TIP3 H1 8935 5.848 10.905 2.678 -0.0631 0.6845 0.1031 18104TIP3 H2 8936 5.878 10.928 2.531 0.4801 1.3645 0.3151 18105TIP3 OH2 8937 3.760 1.755 1.596 -0.0906 -0.3943 0.0567 18105TIP3 H1 8938 3.768 1.799 1.681 0.7289 0.1190 -0.2660 18105TIP3 H2 8939 3.822 1.802 1.539 -0.3521 -0.9684 -0.7230 18106TIP3 OH2 8940 6.995 7.425 20.407 -0.1781 -0.1579 -0.3321 18106TIP3 H1 8941 7.035 7.452 20.323 0.3683 -1.2001 -0.4175 18106TIP3 H2 8942 6.993 7.330 20.403 0.3135 -0.2433 1.0514 18107TIP3 OH2 8943 3.150 8.468 1.680 -0.0592 0.1812 0.6415 18107TIP3 H1 8944 3.201 8.387 1.682 -0.2439 0.0674 0.9270 18107TIP3 H2 8945 3.069 8.446 1.728 -0.6175 0.1881 -0.2778 18108TIP3 OH2 8946 7.553 10.745 3.107 0.1664 0.0305 -0.3072 18108TIP3 H1 8947 7.529 10.756 3.199 0.3835 -1.5956 -0.0244 18108TIP3 H2 8948 7.529 10.828 3.066 0.7567 1.0793 1.3448 18109TIP3 OH2 8949 7.237 10.546 20.518 0.0451 -0.0960 0.1420 18109TIP3 H1 8950 7.192 10.515 20.439 -1.0241 -1.3087 1.1967 18109TIP3 H2 8951 7.171 10.594 20.567 -0.1339 -1.7694 1.6383 18110TIP3 OH2 8952 2.668 4.538 3.100 0.1566 -0.1758 -0.1684 18110TIP3 H1 8953 2.655 4.631 3.118 1.0923 0.1404 -1.0677 18110TIP3 H2 8954 2.700 4.535 3.010 1.6120 -1.2540 0.3628 18111TIP3 OH2 8955 0.773 8.842 1.689 -0.0658 -0.6565 0.8959 18111TIP3 H1 8956 0.767 8.937 1.690 0.4466 -0.5621 -1.1048 18111TIP3 H2 8957 0.864 8.823 1.713 -0.0298 -0.6292 0.7785 18112TIP3 OH2 8958 6.503 10.415 20.329 0.3709 -0.2000 0.5021 18112TIP3 H1 8959 6.454 10.338 20.359 0.8620 -1.3790 -1.5258 18112TIP3 H2 8960 6.440 10.466 20.279 0.3054 0.2312 1.0093 18113TIP3 OH2 8961 6.316 9.770 2.986 -0.0978 -0.0541 0.1052 18113TIP3 H1 8962 6.233 9.752 3.030 0.4514 -0.9762 0.8240 18113TIP3 H2 8963 6.330 9.693 2.930 0.7873 -0.4536 0.8380 18114TIP3 OH2 8964 2.525 0.975 2.442 0.1686 -0.3558 -0.2762 18114TIP3 H1 8965 2.438 1.001 2.410 0.3117 -0.2860 -0.6129 18114TIP3 H2 8966 2.537 1.026 2.522 -1.2219 -2.3043 1.2622 18115TIP3 OH2 8967 8.491 0.901 0.647 -0.5044 0.3169 0.1985 18115TIP3 H1 8968 8.510 0.968 0.712 0.1536 -0.1596 0.5098 18115TIP3 H2 8969 8.515 0.941 0.563 2.2028 -0.3011 0.5748 18116TIP3 OH2 8970 6.858 8.944 22.342 0.3058 0.2503 0.6373 18116TIP3 H1 8971 6.804 9.023 22.348 -1.3607 -0.8074 0.2909 18116TIP3 H2 8972 6.947 8.976 22.330 -0.4835 2.0797 -0.7148 18117TIP3 OH2 8973 7.640 8.801 0.569 0.3908 -0.2201 0.3913 18117TIP3 H1 8974 7.583 8.834 0.639 0.9127 2.7311 -0.4549 18117TIP3 H2 8975 7.591 8.818 0.489 1.5744 0.3772 -0.2120 18118TIP3 OH2 8976 9.753 10.113 1.210 -0.2732 -0.6111 -0.4185 18118TIP3 H1 8977 9.815 10.088 1.279 0.4637 2.1291 0.0416 18118TIP3 H2 8978 9.799 10.092 1.129 0.4298 -0.4373 -0.0777 18119TIP3 OH2 8979 11.415 6.883 20.147 -0.0988 -1.2301 0.2868 18119TIP3 H1 8980 11.468 6.959 20.170 0.5637 -2.1841 2.1030 18119TIP3 H2 8981 11.387 6.899 20.057 0.7045 0.7550 0.3550 18120TIP3 OH2 8982 9.645 4.625 2.474 -0.3431 -0.1689 0.2587 18120TIP3 H1 8983 9.594 4.685 2.418 1.0104 -0.0432 -0.8923 18120TIP3 H2 8984 9.644 4.542 2.427 2.3822 0.4137 -1.0154 18121TIP3 OH2 8985 10.263 10.444 21.765 0.8364 0.6291 0.3369 18121TIP3 H1 8986 10.313 10.364 21.750 0.8327 0.8080 -0.6648 18121TIP3 H2 8987 10.188 10.416 21.818 0.6903 -0.0847 -0.2313 18122TIP3 OH2 8988 4.374 5.052 20.002 0.3593 0.4503 -0.1316 18122TIP3 H1 8989 4.295 5.105 19.998 1.0579 1.5249 0.1000 18122TIP3 H2 8990 4.444 5.108 19.968 1.2854 0.0429 1.0053 18123TIP3 OH2 8991 11.454 0.961 20.432 -0.1675 0.2218 -0.2947 18123TIP3 H1 8992 11.415 1.048 20.433 0.0178 0.3335 -1.5781 18123TIP3 H2 8993 11.424 0.922 20.350 0.0815 -0.7674 0.0753 18124TIP3 OH2 8994 2.645 4.262 19.347 0.3838 0.0558 0.3089 18124TIP3 H1 8995 2.581 4.194 19.324 -1.2704 1.7104 -0.2685 18124TIP3 H2 8996 2.627 4.334 19.286 1.7714 1.1787 1.1570 18125TIP3 OH2 8997 10.825 3.019 0.967 0.2462 0.8385 0.0095 18125TIP3 H1 8998 10.866 2.942 0.928 0.0739 1.0437 -0.5829 18125TIP3 H2 8999 10.890 3.051 1.030 -0.0748 -0.3410 0.9679 18126TIP3 OH2 9000 5.729 10.154 18.825 -0.3361 0.0291 0.3051 18126TIP3 H1 9001 5.817 10.183 18.801 -0.8747 0.9740 -0.6084 18126TIP3 H2 9002 5.705 10.093 18.755 -0.7368 0.4305 0.0929 18127TIP3 OH2 9003 6.059 6.506 2.221 0.0473 0.4577 0.5061 18127TIP3 H1 9004 6.073 6.559 2.299 0.7942 -0.2787 0.8827 18127TIP3 H2 9005 6.024 6.567 2.156 -1.8723 0.8369 1.7998 18128TIP3 OH2 9006 7.327 1.335 2.888 0.3652 -0.2100 -0.3736 18128TIP3 H1 9007 7.353 1.358 2.977 1.5422 -0.4124 -0.6459 18128TIP3 H2 9008 7.321 1.239 2.888 -1.1760 -0.1428 -0.1271 18129TIP3 OH2 9009 3.029 1.508 19.752 -0.0019 -0.2856 0.6430 18129TIP3 H1 9010 2.961 1.564 19.716 -1.0214 -1.2147 1.0677 18129TIP3 H2 9011 3.030 1.528 19.846 -0.0058 -0.5907 0.7102 18130TIP3 OH2 9012 2.750 5.103 0.985 0.5339 -0.1459 -0.5931 18130TIP3 H1 9013 2.706 5.023 0.956 -0.9626 1.0734 -1.9199 18130TIP3 H2 9014 2.679 5.158 1.018 1.5831 0.5087 0.6465 18131TIP3 OH2 9015 2.964 9.549 19.867 0.2245 0.2658 -0.3728 18131TIP3 H1 9016 2.990 9.617 19.803 -0.0248 0.7590 0.0436 18131TIP3 H2 9017 2.917 9.597 19.935 0.5410 -0.2468 0.2185 18132TIP3 OH2 9018 0.923 9.033 2.433 -0.5794 -0.0347 0.2479 18132TIP3 H1 9019 0.920 9.104 2.497 1.5417 0.2053 0.1690 18132TIP3 H2 9020 0.977 9.068 2.362 -0.5983 -1.2715 -0.3956 18133TIP3 OH2 9021 3.885 6.880 21.387 -0.0826 0.3278 0.1483 18133TIP3 H1 9022 3.949 6.902 21.319 -0.3941 2.0337 0.3649 18133TIP3 H2 9023 3.803 6.867 21.339 -0.1868 0.9968 0.1415 18134TIP3 OH2 9024 7.624 7.146 21.235 -0.1613 0.3273 -0.7511 18134TIP3 H1 9025 7.554 7.081 21.220 0.3126 -0.3661 -0.0571 18134TIP3 H2 9026 7.705 7.096 21.225 0.2292 0.9797 -0.8900 18135TIP3 OH2 9027 3.425 1.053 20.473 -0.6831 0.3979 -0.4364 18135TIP3 H1 9028 3.412 1.148 20.469 -0.3201 0.4647 -0.0927 18135TIP3 H2 9029 3.352 1.017 20.423 1.7128 0.9901 -4.8807 18136TIP3 OH2 9030 10.773 8.905 22.266 0.3691 -0.0614 0.0086 18136TIP3 H1 9031 10.792 8.962 22.192 -0.0094 0.3227 0.2082 18136TIP3 H2 9032 10.783 8.960 22.343 -1.6855 0.2203 0.1268 18137TIP3 OH2 9033 7.606 4.478 1.551 -0.8633 0.1538 -0.9102 18137TIP3 H1 9034 7.527 4.470 1.605 -0.0562 -0.3687 0.2513 18137TIP3 H2 9035 7.676 4.441 1.606 0.3987 1.6307 -1.4408 18138TIP3 OH2 9036 7.955 0.591 21.042 0.1322 -0.1396 0.4379 18138TIP3 H1 9037 7.859 0.588 21.049 -0.0162 -0.8218 -1.3475 18138TIP3 H2 9038 7.973 0.560 20.953 2.0391 -0.3219 0.8589 18139TIP3 OH2 9039 0.303 6.821 20.895 0.0899 0.5545 0.3164 18139TIP3 H1 9040 0.289 6.792 20.805 0.5374 0.1864 0.3637 18139TIP3 H2 9041 0.219 6.860 20.921 -0.9853 -1.8499 0.6939 18140TIP3 OH2 9042 11.449 9.757 0.945 0.5270 -0.3252 0.1380 18140TIP3 H1 9043 11.540 9.734 0.965 0.8888 1.9953 1.5164 18140TIP3 H2 9044 11.447 9.767 0.850 1.8532 0.1226 0.1353 18141TIP3 OH2 9045 9.580 11.537 21.131 -0.1459 -0.6604 0.2230 18141TIP3 H1 9046 9.514 11.489 21.181 0.8812 -0.5717 1.7263 18141TIP3 H2 9047 9.549 11.627 21.130 -1.2149 -1.0050 -1.1426 18142TIP3 OH2 9048 10.211 8.085 20.419 0.0888 0.2119 -0.3239 18142TIP3 H1 9049 10.148 8.023 20.381 2.7175 -3.4169 0.6876 18142TIP3 H2 9050 10.185 8.092 20.511 0.3879 -0.2867 -0.1957 18143TIP3 OH2 9051 2.784 10.859 1.212 0.4594 -0.0742 0.0699 18143TIP3 H1 9052 2.783 10.778 1.161 -0.3246 0.0276 -0.0919 18143TIP3 H2 9053 2.785 10.831 1.303 1.4102 -0.2591 0.0071 18144TIP3 OH2 9054 7.652 9.751 18.547 -0.2684 0.1886 -0.5336 18144TIP3 H1 9055 7.639 9.843 18.569 0.8431 0.5062 -1.0763 18144TIP3 H2 9056 7.647 9.749 18.451 0.2559 -0.2085 -0.5582 18145TIP3 OH2 9057 1.620 1.125 20.183 0.4190 -0.2220 -0.0208 18145TIP3 H1 9058 1.578 1.138 20.098 2.5877 2.5486 -0.8379 18145TIP3 H2 9059 1.704 1.083 20.162 -0.1238 -1.9749 1.1155 18146TIP3 OH2 9060 6.145 9.293 1.372 0.1485 0.4542 0.4275 18146TIP3 H1 9061 6.191 9.351 1.310 -1.0626 1.4453 0.4207 18146TIP3 H2 9062 6.083 9.350 1.416 -0.5333 -0.7045 1.0070 18147TIP3 OH2 9063 6.867 3.221 20.907 -0.1022 -0.3623 -0.0175 18147TIP3 H1 9064 6.892 3.223 20.999 0.6490 0.1235 -0.2234 18147TIP3 H2 9065 6.930 3.277 20.863 -1.0963 0.2797 -0.6818 18148TIP3 OH2 9066 0.691 0.364 20.403 0.6789 -0.1924 0.7086 18148TIP3 H1 9067 0.647 0.447 20.382 1.4304 0.2140 0.6871 18148TIP3 H2 9068 0.780 0.376 20.370 0.5740 -1.3283 -0.0324 18149TIP3 OH2 9069 1.789 11.425 3.772 0.0247 0.1195 0.2239 18149TIP3 H1 9070 1.865 11.473 3.803 -0.0534 1.1090 -1.0693 18149TIP3 H2 9071 1.777 11.356 3.837 3.5144 -1.6528 -0.7597 18150TIP3 OH2 9072 4.668 6.921 21.468 -0.2406 -0.2484 0.1342 18150TIP3 H1 9073 4.743 6.868 21.441 1.1515 1.5420 0.3130 18150TIP3 H2 9074 4.643 6.885 21.553 0.6504 -0.6199 0.2480 18151TIP3 OH2 9075 5.096 11.229 19.998 -0.8366 0.1199 0.3256 18151TIP3 H1 9076 5.068 11.196 19.912 1.8897 0.6232 -0.8431 18151TIP3 H2 9077 5.112 11.322 19.984 -1.4813 0.4577 1.7199 18152TIP3 OH2 9078 4.657 10.710 21.027 -0.9322 -0.3824 0.1101 18152TIP3 H1 9079 4.705 10.702 21.110 -0.5817 0.9898 0.0702 18152TIP3 H2 9080 4.567 10.728 21.053 -0.2022 3.9283 0.3610 18153TIP3 OH2 9081 2.816 3.688 1.284 0.0510 -0.3655 -0.2010 18153TIP3 H1 9082 2.781 3.740 1.357 1.5563 -0.8549 0.9105 18153TIP3 H2 9083 2.754 3.616 1.274 -1.7246 1.2117 -1.3455 18154TIP3 OH2 9084 2.711 3.812 22.383 -0.1362 0.2067 0.3423 18154TIP3 H1 9085 2.756 3.889 22.349 -0.8899 0.4649 -0.1063 18154TIP3 H2 9086 2.780 3.761 22.426 0.1297 1.8517 1.9946 18155TIP3 OH2 9087 6.307 8.256 19.751 0.0887 -0.0589 -0.2244 18155TIP3 H1 9088 6.357 8.177 19.770 -1.0728 -1.0943 -1.2593 18155TIP3 H2 9089 6.215 8.229 19.756 -0.3506 0.4407 -3.4060 18156TIP3 OH2 9090 6.615 1.348 19.876 0.6012 0.5617 -0.0433 18156TIP3 H1 9091 6.598 1.273 19.820 0.8937 -0.4146 1.1276 18156TIP3 H2 9092 6.556 1.416 19.844 -0.7345 -0.6409 -0.2029 18157TIP3 OH2 9093 3.604 9.974 2.432 -0.5056 0.4623 -0.2631 18157TIP3 H1 9094 3.524 10.020 2.408 -0.8177 1.0976 1.7863 18157TIP3 H2 9095 3.643 9.948 2.349 -2.5978 0.5193 -1.3135 18158TIP3 OH2 9096 0.207 2.410 19.777 0.3129 -0.3959 -0.5593 18158TIP3 H1 9097 0.115 2.385 19.789 0.5314 -0.0700 2.8555 18158TIP3 H2 9098 0.245 2.339 19.726 -1.2932 -1.8890 0.2058 18159TIP3 OH2 9099 10.280 10.548 21.177 -0.0558 -0.1857 -0.3284 18159TIP3 H1 9100 10.201 10.494 21.184 -0.6778 0.8923 2.9973 18159TIP3 H2 9101 10.352 10.485 21.178 -0.8297 -1.1045 0.5003 18160TIP3 OH2 9102 11.083 8.120 19.801 -0.3152 -0.6691 0.1017 18160TIP3 H1 9103 11.006 8.100 19.854 -0.3442 -0.8757 -0.0177 18160TIP3 H2 9104 11.054 8.105 19.711 -0.7560 1.1846 -0.1120 18161TIP3 OH2 9105 7.982 1.152 1.298 0.0337 -0.0224 -1.0390 18161TIP3 H1 9106 7.936 1.170 1.380 -0.2835 0.6479 -1.3508 18161TIP3 H2 9107 8.060 1.208 1.301 -0.7544 1.1951 -1.8417 18162TIP3 OH2 9108 6.205 8.543 21.694 0.0636 0.5940 -0.4370 18162TIP3 H1 9109 6.139 8.475 21.704 -0.5920 1.3911 0.9545 18162TIP3 H2 9110 6.280 8.499 21.655 -0.8119 -0.6255 -0.7757 18163TIP3 OH2 9111 11.425 10.777 2.579 0.2239 -0.3398 0.2182 18163TIP3 H1 9112 11.431 10.870 2.599 -0.4808 -0.0721 -0.7712 18163TIP3 H2 9113 11.338 10.751 2.608 0.1916 -0.5483 -0.0556 18164TIP3 OH2 9114 10.659 6.186 3.785 0.1952 -0.5495 0.1863 18164TIP3 H1 9115 10.745 6.212 3.752 0.4525 -2.1985 -0.5391 18164TIP3 H2 9116 10.598 6.243 3.739 0.8170 -0.1217 -0.1327 18165TIP3 OH2 9117 5.424 10.565 20.324 -0.4459 0.5309 -0.2539 18165TIP3 H1 9118 5.359 10.586 20.257 0.8694 1.4401 -1.2972 18165TIP3 H2 9119 5.464 10.649 20.346 -0.2009 0.1098 0.9998 18166TIP3 OH2 9120 7.547 5.718 19.488 0.1928 0.3970 0.1438 18166TIP3 H1 9121 7.499 5.637 19.502 1.5583 -0.8485 -1.8205 18166TIP3 H2 9122 7.525 5.773 19.563 -0.6972 -1.8192 1.5922 18167TIP3 OH2 9123 1.859 6.059 3.939 0.4076 0.2359 -0.5917 18167TIP3 H1 9124 1.904 6.143 3.929 0.6217 0.0242 -1.6029 18167TIP3 H2 9125 1.921 5.995 3.904 -0.2012 -0.2075 -0.8731 18168TIP3 OH2 9126 9.301 5.782 3.482 -0.4836 0.5482 -0.1686 18168TIP3 H1 9127 9.208 5.760 3.472 -0.2364 -0.8840 0.4572 18168TIP3 H2 9128 9.309 5.813 3.572 -0.0851 -0.8889 0.3096 18169TIP3 OH2 9129 3.815 6.837 1.537 0.2683 1.1929 -0.0049 18169TIP3 H1 9130 3.727 6.857 1.505 0.0996 0.2354 -0.1764 18169TIP3 H2 9131 3.870 6.839 1.459 -0.0346 -0.5303 -0.3064 18170TIP3 OH2 9132 4.529 9.419 1.777 -0.4011 -0.1714 -0.4519 18170TIP3 H1 9133 4.444 9.420 1.820 0.1808 -0.0483 0.7462 18170TIP3 H2 9134 4.523 9.349 1.712 -1.5323 0.0965 -0.6517 18171TIP3 OH2 9135 8.918 5.901 19.764 0.2904 0.1159 0.4598 18171TIP3 H1 9136 8.884 5.986 19.735 1.9413 0.5113 -0.4431 18171TIP3 H2 9137 8.993 5.922 19.818 0.1437 -0.7679 1.0280 18172TIP3 OH2 9138 3.814 10.651 19.055 -0.0715 -0.0742 -0.2511 18172TIP3 H1 9139 3.900 10.681 19.025 -0.4127 -0.0831 -1.2657 18172TIP3 H2 9140 3.759 10.653 18.977 -0.7846 -0.8695 0.2146 18173TIP3 OH2 9141 1.541 7.291 2.512 -0.5470 0.0924 0.4394 18173TIP3 H1 9142 1.629 7.255 2.521 -0.6222 -0.1345 0.2760 18173TIP3 H2 9143 1.533 7.354 2.584 0.5731 1.8555 -0.8959 18174TIP3 OH2 9144 6.068 5.344 2.616 -0.5361 -0.4521 -0.3004 18174TIP3 H1 9145 5.992 5.329 2.560 -0.6675 1.0895 -0.5658 18174TIP3 H2 9146 6.102 5.429 2.588 -0.2578 0.0890 1.5615 18175TIP3 OH2 9147 2.199 3.708 2.135 0.0027 -0.3380 -0.4272 18175TIP3 H1 9148 2.127 3.645 2.145 -0.4535 0.2940 0.3974 18175TIP3 H2 9149 2.276 3.660 2.165 -0.4743 -0.2756 0.9788 18176TIP3 OH2 9150 5.811 9.244 1.500 0.1722 0.7745 -0.1150 18176TIP3 H1 9151 5.766 9.240 1.585 2.1336 0.1119 0.9585 18176TIP3 H2 9152 5.868 9.320 1.507 0.3487 0.7168 -0.8534 18177TIP3 OH2 9153 2.333 4.995 1.967 0.2536 -0.2078 -0.0388 18177TIP3 H1 9154 2.330 5.090 1.980 -2.1258 -0.2562 0.0801 18177TIP3 H2 9155 2.371 4.961 2.049 0.6201 0.5840 0.1335 18178TIP3 OH2 9156 7.375 1.919 2.292 -0.2875 -0.1043 0.4449 18178TIP3 H1 9157 7.293 1.966 2.275 -0.8039 0.2303 3.3355 18178TIP3 H2 9158 7.347 1.832 2.321 0.5521 -1.0236 -1.3357 18179TIP3 OH2 9159 6.982 4.376 20.525 0.5927 0.7222 -0.8037 18179TIP3 H1 9160 7.074 4.400 20.512 0.8126 -0.5237 -1.7199 18179TIP3 H2 9161 6.985 4.297 20.579 0.1161 0.1863 -1.5385 18180TIP3 OH2 9162 10.334 2.697 1.650 -0.0325 0.3212 -0.7212 18180TIP3 H1 9163 10.331 2.791 1.635 0.4475 0.4677 0.0456 18180TIP3 H2 9164 10.243 2.669 1.643 -0.4406 1.1451 0.7788 18181TIP3 OH2 9165 9.138 8.644 2.466 0.5415 -0.1188 -0.4022 18181TIP3 H1 9166 9.179 8.603 2.390 1.0055 1.3628 -0.9999 18181TIP3 H2 9167 9.095 8.722 2.430 1.7845 1.2766 0.9920 18182TIP3 OH2 9168 0.437 7.019 3.735 0.3066 0.1643 -0.6749 18182TIP3 H1 9169 0.508 7.081 3.751 1.4765 -1.6767 2.3053 18182TIP3 H2 9170 0.478 6.933 3.750 -2.2200 -1.0390 -0.2124 18183TIP3 OH2 9171 2.637 7.395 3.216 0.2819 -0.3177 0.4176 18183TIP3 H1 9172 2.704 7.331 3.192 0.6532 -0.0923 0.8329 18183TIP3 H2 9173 2.613 7.437 3.133 -1.2913 -2.2256 -0.1613 18184TIP3 OH2 9174 0.946 9.208 21.462 0.4489 -0.2897 0.2836 18184TIP3 H1 9175 0.908 9.151 21.528 -0.2104 -0.9169 -0.6131 18184TIP3 H2 9176 0.992 9.150 21.402 -0.4927 0.0528 -0.8194 18185TIP3 OH2 9177 7.461 11.170 0.047 -0.2176 0.0743 -0.4686 18185TIP3 H1 9178 7.521 11.179 0.121 0.2195 0.7736 -0.8939 18185TIP3 H2 9179 7.513 11.198 -0.029 -1.3249 1.4952 -0.7377 18186TIP3 OH2 9180 6.409 0.604 19.938 -0.0244 -0.0954 0.3516 18186TIP3 H1 9181 6.327 0.560 19.913 -0.4331 -0.0229 1.4938 18186TIP3 H2 9182 6.454 0.619 19.855 -0.8424 -0.7791 -0.2421 18187TIP3 OH2 9183 5.719 2.658 3.461 0.0251 0.0578 0.2294 18187TIP3 H1 9184 5.812 2.678 3.451 -0.1461 0.1139 -1.5184 18187TIP3 H2 9185 5.712 2.564 3.443 -0.0335 -0.3616 2.2137 18188TIP3 OH2 9186 9.672 3.586 3.089 -0.0162 0.1104 0.3954 18188TIP3 H1 9187 9.744 3.649 3.093 -0.0113 0.0911 0.6328 18188TIP3 H2 9188 9.715 3.503 3.068 0.2231 -0.1854 1.8814 18189TIP3 OH2 9189 4.750 2.914 19.659 0.4903 0.0970 0.1015 18189TIP3 H1 9190 4.795 2.835 19.690 -0.5598 -0.1118 1.1702 18189TIP3 H2 9191 4.758 2.976 19.732 0.6268 0.6985 -0.4199 18190TIP3 OH2 9192 2.674 1.913 21.751 0.4745 -0.3403 0.1363 18190TIP3 H1 9193 2.758 1.955 21.735 -1.2764 3.0557 -1.3209 18190TIP3 H2 9194 2.634 1.966 21.821 -1.2101 -0.5320 -0.6260 18191TIP3 OH2 9195 0.800 7.976 2.543 -0.3643 -0.0910 0.5779 18191TIP3 H1 9196 0.797 7.922 2.622 -0.8292 -1.2213 -0.1849 18191TIP3 H2 9197 0.883 7.953 2.502 -0.4598 -0.0621 0.3677 18192TIP3 OH2 9198 1.081 9.959 2.072 -0.3333 -0.1152 -0.2216 18192TIP3 H1 9199 1.143 10.031 2.081 0.4866 -1.0076 2.5092 18192TIP3 H2 9200 1.044 9.969 1.985 2.2889 1.5484 -1.2596 18193TIP3 OH2 9201 2.315 0.969 20.750 -0.2701 -0.1352 0.2596 18193TIP3 H1 9202 2.249 0.919 20.799 1.0257 -0.3984 1.8342 18193TIP3 H2 9203 2.398 0.930 20.776 0.4995 -0.9651 -2.9964 18194TIP3 OH2 9204 9.299 2.700 0.687 -0.1524 0.8846 0.0067 18194TIP3 H1 9205 9.205 2.688 0.672 -0.3202 1.0863 0.8408 18194TIP3 H2 9206 9.336 2.613 0.676 -0.7891 0.3038 2.0111 18195TIP3 OH2 9207 8.014 3.735 1.186 0.1672 0.3236 0.1954 18195TIP3 H1 9208 8.071 3.791 1.238 1.0658 2.1532 -2.5106 18195TIP3 H2 9209 8.073 3.670 1.148 -0.0590 0.3146 -0.1516 18196TIP3 OH2 9210 7.817 9.468 20.327 0.1700 0.3905 -0.3335 18196TIP3 H1 9211 7.733 9.422 20.329 -0.9144 2.2710 -0.2342 18196TIP3 H2 9212 7.861 9.435 20.249 -0.7218 -0.4946 -0.4822 18197TIP3 OH2 9213 9.655 8.331 1.812 0.9205 0.4869 0.3847 18197TIP3 H1 9214 9.587 8.363 1.753 4.0309 1.0853 -3.2756 18197TIP3 H2 9215 9.694 8.410 1.849 1.2335 0.2990 0.4622 18198TIP3 OH2 9216 1.053 0.613 1.209 -0.0865 -0.0942 0.1843 18198TIP3 H1 9217 1.043 0.564 1.128 1.3704 -1.7285 0.9377 18198TIP3 H2 9218 0.986 0.681 1.204 -2.4350 -2.3217 -0.7699 18199TIP3 OH2 9219 11.342 2.128 3.735 0.0636 -0.0117 -0.5409 18199TIP3 H1 9220 11.331 2.161 3.824 -1.9392 1.4350 -1.2412 18199TIP3 H2 9221 11.365 2.205 3.683 0.8181 -0.7588 -1.3543 18200TIP3 OH2 9222 6.242 0.634 3.213 0.4342 -0.5347 0.2206 18200TIP3 H1 9223 6.205 0.699 3.153 0.5200 -2.4737 -2.0808 18200TIP3 H2 9224 6.331 0.620 3.181 -0.5033 -3.8739 -1.3388 18201TIP3 OH2 9225 10.855 6.470 0.711 -0.3005 0.0733 0.2440 18201TIP3 H1 9226 10.763 6.451 0.729 -0.8340 0.4209 -1.8624 18201TIP3 H2 9227 10.897 6.385 0.703 -0.8214 -0.1205 -0.4897 18202TIP3 OH2 9228 5.645 11.316 21.657 -0.9651 0.3032 -0.1623 18202TIP3 H1 9229 5.694 11.337 21.737 -1.4800 0.3659 0.1453 18202TIP3 H2 9230 5.709 11.327 21.586 -0.0868 -1.1932 0.3571 18203TIP3 OH2 9231 8.287 6.830 1.458 -0.1059 0.2798 0.0145 18203TIP3 H1 9232 8.336 6.763 1.506 -1.2086 0.7742 1.9354 18203TIP3 H2 9233 8.254 6.785 1.381 -2.1792 -1.9177 2.0563 18204TIP3 OH2 9234 10.524 5.144 21.522 -0.4082 -0.2705 0.0600 18204TIP3 H1 9235 10.438 5.111 21.549 0.0817 -0.9893 0.7663 18204TIP3 H2 9236 10.583 5.121 21.593 0.8107 -1.7142 -1.3268 18205TIP3 OH2 9237 9.193 3.999 2.723 0.3745 -0.0656 0.5087 18205TIP3 H1 9238 9.165 4.075 2.774 3.7779 1.3880 0.4691 18205TIP3 H2 9239 9.179 4.024 2.632 -1.9055 -1.0574 0.5117 18206TIP3 OH2 9240 5.209 1.706 20.633 -0.2757 0.0485 -0.1391 18206TIP3 H1 9241 5.295 1.676 20.661 -0.6499 0.6681 1.7988 18206TIP3 H2 9242 5.155 1.627 20.633 0.4868 -0.5479 -2.4223 18207TIP3 OH2 9243 0.859 2.210 2.254 0.5301 -0.5134 0.5191 18207TIP3 H1 9244 0.801 2.245 2.322 0.8296 -0.8795 0.9685 18207TIP3 H2 9245 0.833 2.118 2.245 1.9021 -1.0511 1.6758 18208TIP3 OH2 9246 9.171 6.101 2.261 -0.1087 -0.3733 0.1680 18208TIP3 H1 9247 9.147 6.176 2.315 0.2508 0.2897 -0.5574 18208TIP3 H2 9248 9.138 6.122 2.174 -1.0161 -1.5933 0.1933 18209TIP3 OH2 9249 3.429 10.136 21.485 0.1644 -0.3746 0.4266 18209TIP3 H1 9250 3.391 10.076 21.549 -0.1980 -1.0050 -0.3593 18209TIP3 H2 9251 3.405 10.223 21.516 -0.5348 -0.6967 0.8072 18210TIP3 OH2 9252 1.473 7.695 20.904 -0.4794 0.3921 0.0823 18210TIP3 H1 9253 1.378 7.684 20.904 -0.5317 0.8303 -0.0047 18210TIP3 H2 9254 1.492 7.745 20.984 -0.3762 0.7148 -0.1385 18211TIP3 OH2 9255 7.569 5.931 0.885 0.1711 -0.6764 -0.0625 18211TIP3 H1 9256 7.601 5.914 0.974 -0.0379 -1.5827 -0.1509 18211TIP3 H2 9257 7.519 6.012 0.893 -0.2585 -1.0055 0.7656 18212TIP3 OH2 9258 5.486 1.228 2.101 0.1741 0.2879 0.0827 18212TIP3 H1 9259 5.506 1.291 2.032 1.2866 -1.3332 -1.1481 18212TIP3 H2 9260 5.429 1.276 2.161 3.1527 3.4048 0.7622 18213TIP3 OH2 9261 1.574 3.386 19.501 -0.1140 -0.1909 -0.2710 18213TIP3 H1 9262 1.550 3.404 19.410 -1.7969 -2.3073 -0.3298 18213TIP3 H2 9263 1.491 3.385 19.549 0.7258 0.7356 1.2896 18214TIP3 OH2 9264 3.337 2.296 19.439 -0.3261 0.2875 0.2104 18214TIP3 H1 9265 3.245 2.309 19.414 -0.5267 -1.7712 -0.3232 18214TIP3 H2 9266 3.355 2.205 19.416 2.1514 0.9052 -0.5433 18215TIP3 OH2 9267 1.084 6.669 2.682 0.0272 0.1569 0.1076 18215TIP3 H1 9268 1.011 6.690 2.623 0.3030 1.3224 0.1500 18215TIP3 H2 9269 1.161 6.668 2.626 0.0263 -0.7645 0.1153 18216TIP3 OH2 9270 2.943 7.878 18.891 -0.0497 -0.3356 -0.3697 18216TIP3 H1 9271 2.989 7.918 18.965 2.3153 -2.5797 -0.4854 18216TIP3 H2 9272 2.927 7.951 18.831 -0.6245 1.2716 1.6033 18217TIP3 OH2 9273 0.161 11.023 21.546 0.1788 -0.1600 -0.6343 18217TIP3 H1 9274 0.167 11.106 21.498 -0.3707 -0.7436 -1.7598 18217TIP3 H2 9275 0.165 10.956 21.478 0.3539 -1.0530 0.2407 18218TIP3 OH2 9276 10.388 10.238 22.340 0.4565 -0.1285 0.6681 18218TIP3 H1 9277 10.405 10.327 22.310 -2.6749 0.5373 0.5764 18218TIP3 H2 9278 10.410 10.183 22.264 1.9290 0.5529 0.5587 18219TIP3 OH2 9279 9.468 11.430 21.727 -0.2153 -0.5799 -0.0879 18219TIP3 H1 9280 9.389 11.470 21.764 -0.6337 -1.2176 -0.2766 18219TIP3 H2 9281 9.518 11.504 21.693 -0.3153 -0.0810 0.8052 18220TIP3 OH2 9282 2.213 3.367 21.150 0.7711 -0.1149 0.1570 18220TIP3 H1 9283 2.216 3.462 21.162 0.6838 0.1074 -1.3874 18220TIP3 H2 9284 2.175 3.334 21.232 -1.2477 1.3766 -0.0966 18221TIP3 OH2 9285 0.447 3.731 19.460 -0.5890 -0.3537 0.0092 18221TIP3 H1 9286 0.500 3.696 19.531 -0.4060 0.8766 0.5074 18221TIP3 H2 9287 0.361 3.745 19.499 -0.5673 0.0490 -0.0824 18222TIP3 OH2 9288 10.592 4.313 20.145 -0.1081 -0.5365 -0.0147 18222TIP3 H1 9289 10.660 4.264 20.192 0.3701 -0.2369 -0.3793 18222TIP3 H2 9290 10.619 4.404 20.154 -1.0811 -0.3103 0.7994 18223TIP3 OH2 9291 2.788 0.535 2.627 -0.0375 0.3258 -0.0465 18223TIP3 H1 9292 2.871 0.583 2.635 0.1932 -0.0054 -0.3932 18223TIP3 H2 9293 2.721 0.603 2.627 0.3167 0.7031 -1.1594 18224TIP3 OH2 9294 11.391 11.322 21.916 0.4281 0.1935 -0.4863 18224TIP3 H1 9295 11.302 11.308 21.885 -0.6254 0.5751 2.0801 18224TIP3 H2 9296 11.446 11.275 21.854 -1.4928 0.3665 -2.4345 18225TIP3 OH2 9297 9.735 5.374 19.638 -0.2461 0.1038 -0.3248 18225TIP3 H1 9298 9.770 5.309 19.577 0.4180 -0.4300 0.5973 18225TIP3 H2 9299 9.795 5.448 19.631 -1.0123 0.6477 -1.3852 18226TIP3 OH2 9300 4.239 8.132 20.658 -0.4592 -0.4094 -0.1436 18226TIP3 H1 9301 4.178 8.076 20.609 -0.2476 -0.8176 0.0639 18226TIP3 H2 9302 4.323 8.120 20.614 -0.5032 0.1009 -0.3854 18227TIP3 OH2 9303 4.529 9.024 2.090 -0.0096 0.5182 0.9000 18227TIP3 H1 9304 4.536 8.950 2.030 -0.2879 0.0823 1.3917 18227TIP3 H2 9305 4.609 9.074 2.076 -1.7052 2.5751 -2.6004 18228TIP3 OH2 9306 11.452 10.567 22.481 0.4212 -0.1313 -0.8220 18228TIP3 H1 9307 11.488 10.634 22.421 0.5793 0.5264 -0.0146 18228TIP3 H2 9308 11.358 10.567 22.463 0.5877 -0.6363 -1.7482 18229TIP3 OH2 9309 0.103 1.869 3.686 -0.4138 -0.2582 0.4074 18229TIP3 H1 9310 0.011 1.866 3.657 -0.4914 2.6912 0.0478 18229TIP3 H2 9311 0.099 1.905 3.774 0.3699 -1.1949 0.8414 18230TIP3 OH2 9312 5.429 6.604 20.899 -0.0329 -0.0504 -0.6776 18230TIP3 H1 9313 5.416 6.697 20.881 -1.3059 0.4246 2.2432 18230TIP3 H2 9314 5.439 6.599 20.994 0.3424 -2.8946 -0.7862 18231TIP3 OH2 9315 5.011 1.976 20.055 0.2949 -0.0103 -0.5195 18231TIP3 H1 9316 4.968 1.927 19.986 0.6557 -0.6764 -0.2825 18231TIP3 H2 9317 5.095 1.931 20.068 -0.1352 -0.4642 0.9637 18232TIP3 OH2 9318 3.746 3.206 20.880 0.2190 -0.1099 0.7816 18232TIP3 H1 9319 3.729 3.297 20.906 -0.2431 -0.5376 2.0360 18232TIP3 H2 9320 3.804 3.172 20.948 1.6415 -0.3327 -0.4860 18233TIP3 OH2 9321 7.233 9.231 3.546 0.2748 0.2541 -0.0875 18233TIP3 H1 9322 7.243 9.323 3.521 -0.6132 0.9025 1.8036 18233TIP3 H2 9323 7.139 9.214 3.537 0.0209 0.3132 1.9658 18234TIP3 OH2 9324 3.638 8.887 20.287 -0.2936 -0.0019 -0.2997 18234TIP3 H1 9325 3.671 8.806 20.248 0.5802 -0.5077 1.4130 18234TIP3 H2 9326 3.601 8.860 20.371 -1.0812 1.2241 -0.2304 18235TIP3 OH2 9327 7.082 5.671 3.224 0.2990 -0.2622 -0.1353 18235TIP3 H1 9328 7.150 5.720 3.270 0.8441 -1.5325 0.4668 18235TIP3 H2 9329 7.052 5.607 3.288 -0.4268 -0.6769 -0.8776 18236TIP3 OH2 9330 6.836 1.224 19.656 -0.7341 -0.6564 0.1069 18236TIP3 H1 9331 6.878 1.204 19.573 -0.5132 1.0476 -0.2171 18236TIP3 H2 9332 6.843 1.319 19.665 -1.6727 -0.6902 1.5800 18237TIP3 OH2 9333 8.923 4.560 1.677 -0.8258 -0.8035 -0.3090 18237TIP3 H1 9334 8.927 4.475 1.722 -1.3685 -0.0964 1.1348 18237TIP3 H2 9335 8.968 4.620 1.735 -2.1207 0.2780 -0.3731 18238TIP3 OH2 9336 3.938 10.973 1.560 -0.4288 -0.4367 0.1754 18238TIP3 H1 9337 3.874 11.044 1.569 -0.3704 -0.2467 -0.7767 18238TIP3 H2 9338 3.903 10.902 1.613 -1.5278 -0.3965 -0.4783 18239TIP3 OH2 9339 5.634 3.042 0.412 -0.0116 -0.7214 -0.3718 18239TIP3 H1 9340 5.555 3.006 0.451 -0.4471 -0.0273 -0.5834 18239TIP3 H2 9341 5.676 3.091 0.484 -0.2120 -0.4010 -0.4703 18240TIP3 OH2 9342 9.569 6.934 21.341 0.5703 0.5386 0.3600 18240TIP3 H1 9343 9.483 6.945 21.302 1.0000 0.5097 -0.6439 18240TIP3 H2 9344 9.592 6.843 21.324 0.4186 0.2815 1.4509 18241TIP3 OH2 9345 5.454 2.102 2.256 0.0410 -0.3150 0.0397 18241TIP3 H1 9346 5.387 2.132 2.196 2.0058 0.4992 -1.8967 18241TIP3 H2 9347 5.465 2.173 2.319 0.8087 0.6916 -1.1860 18242TIP3 OH2 9348 0.660 3.668 18.955 0.0480 0.3128 0.0626 18242TIP3 H1 9349 0.598 3.638 18.888 -0.6858 1.1320 0.3576 18242TIP3 H2 9350 0.636 3.617 19.033 -1.5825 1.9804 0.7266 18243TIP3 OH2 9351 0.337 9.394 2.673 0.7464 -0.0118 0.3543 18243TIP3 H1 9352 0.424 9.357 2.658 0.8749 0.0244 0.9988 18243TIP3 H2 9353 0.285 9.363 2.598 0.3968 -2.9266 1.6549 18244TIP3 OH2 9354 3.543 10.456 19.881 -0.0199 -0.1015 0.8363 18244TIP3 H1 9355 3.590 10.432 19.801 -0.4857 -2.3986 1.1809 18244TIP3 H2 9356 3.511 10.544 19.865 0.4249 -0.2771 -1.2683 18245TIP3 OH2 9357 6.532 3.942 2.202 -0.2851 -0.0892 -0.2224 18245TIP3 H1 9358 6.529 3.985 2.288 0.9753 1.5676 -0.9614 18245TIP3 H2 9359 6.498 4.008 2.141 -0.0588 -0.8160 -1.1597 18246TIP3 OH2 9360 4.242 8.803 1.301 0.3281 -0.2456 -0.4043 18246TIP3 H1 9361 4.313 8.828 1.242 -0.5813 -1.7737 -2.2725 18246TIP3 H2 9362 4.261 8.712 1.324 -0.6607 -0.4705 -0.4180 18247TIP3 OH2 9363 2.008 3.905 22.133 -0.0213 -0.7156 -0.2671 18247TIP3 H1 9364 2.071 3.971 22.161 -0.6735 0.2896 -1.0998 18247TIP3 H2 9365 2.058 3.824 22.130 1.0326 -0.0884 -0.1234 18248TIP3 OH2 9366 7.700 1.223 3.268 0.2594 -0.0140 -0.8164 18248TIP3 H1 9367 7.618 1.215 3.317 0.6472 0.2087 -0.1187 18248TIP3 H2 9368 7.705 1.316 3.246 0.3750 -0.0104 -0.7717 18249TIP3 OH2 9369 4.965 9.401 1.831 0.3919 -0.0708 -0.1271 18249TIP3 H1 9370 4.933 9.432 1.916 -1.9427 -0.0241 -0.9777 18249TIP3 H2 9371 4.916 9.321 1.815 1.7717 -0.8087 -0.8773 18250TIP3 OH2 9372 2.719 9.027 1.405 -0.8491 -0.4109 -0.0041 18250TIP3 H1 9373 2.692 8.953 1.350 1.6648 -0.4331 -1.3083 18250TIP3 H2 9374 2.801 8.999 1.444 -0.5112 1.2113 0.5167 18251TIP3 OH2 9375 8.365 1.900 20.900 -0.6732 -0.6295 -0.0815 18251TIP3 H1 9376 8.453 1.874 20.872 -1.0010 -0.5667 -1.2562 18251TIP3 H2 9377 8.379 1.979 20.952 0.0128 -0.9722 0.2596 18252TIP3 OH2 9378 2.749 7.463 0.078 -0.3080 0.3635 -0.5365 18252TIP3 H1 9379 2.699 7.460 0.159 -0.2392 -1.3257 -0.5170 18252TIP3 H2 9380 2.801 7.543 0.084 0.3091 -0.1397 1.4682 18253TIP3 OH2 9381 2.426 2.822 20.670 0.0301 0.1342 -0.3454 18253TIP3 H1 9382 2.419 2.914 20.643 -0.5491 -0.4924 -2.5128 18253TIP3 H2 9383 2.454 2.776 20.591 0.4158 -1.5546 0.7294 18254TIP3 OH2 9384 6.276 5.353 1.295 0.4575 0.1081 0.0226 18254TIP3 H1 9385 6.236 5.267 1.288 -0.4953 0.4952 0.5304 18254TIP3 H2 9386 6.204 5.414 1.280 0.9705 0.8217 0.4022 18255TIP3 OH2 9387 1.077 0.595 18.860 -0.1730 0.1373 -0.0234 18255TIP3 H1 9388 1.107 0.531 18.923 0.5074 1.6062 1.2094 18255TIP3 H2 9389 1.157 0.636 18.826 -0.5740 0.1250 -1.0125 18256TIP3 OH2 9390 9.309 8.399 2.365 0.2089 0.5948 0.3916 18256TIP3 H1 9391 9.335 8.338 2.433 2.1156 -0.7500 -1.4519 18256TIP3 H2 9392 9.389 8.420 2.318 -1.3532 -1.1628 -3.5191 18257TIP3 OH2 9393 5.840 7.819 22.335 -0.0585 -0.0833 0.4850 18257TIP3 H1 9394 5.763 7.790 22.385 -0.2686 -0.2542 0.0692 18257TIP3 H2 9395 5.831 7.775 22.250 0.5391 -0.1615 0.4610 18258TIP3 OH2 9396 3.637 1.081 0.909 -0.3358 0.1267 0.3825 18258TIP3 H1 9397 3.599 1.088 0.996 1.2193 2.7947 0.9823 18258TIP3 H2 9398 3.715 1.137 0.913 0.5750 -0.7924 -2.3180 18259TIP3 OH2 9399 8.961 4.542 22.446 0.3761 0.3803 -0.3835 18259TIP3 H1 9400 8.984 4.451 22.427 -0.9576 -0.4088 1.4903 18259TIP3 H2 9401 9.024 4.569 22.513 0.4743 0.6859 -0.5975 18260TIP3 OH2 9402 3.046 7.128 3.442 -0.1215 -0.2048 0.5720 18260TIP3 H1 9403 2.978 7.163 3.500 1.0345 -0.9077 2.4336 18260TIP3 H2 9404 3.092 7.063 3.495 0.0883 -1.9787 -1.6090 18261TIP3 OH2 9405 8.660 4.330 1.013 0.0349 -0.5856 0.2472 18261TIP3 H1 9406 8.591 4.329 0.947 1.9606 0.4598 -1.9076 18261TIP3 H2 9407 8.638 4.404 1.069 -0.1637 0.3032 -0.9613 18262TIP3 OH2 9408 1.262 3.846 21.519 -0.0546 -0.1800 0.3045 18262TIP3 H1 9409 1.257 3.834 21.614 -2.1101 -0.8823 0.1501 18262TIP3 H2 9410 1.214 3.927 21.503 -1.5793 -1.1604 -0.2924 18263TIP3 OH2 9411 5.360 6.375 2.828 0.0542 0.5053 0.2974 18263TIP3 H1 9412 5.403 6.429 2.895 1.0029 0.5034 -0.2860 18263TIP3 H2 9413 5.333 6.438 2.761 -0.0997 0.4097 0.2709 18264TIP3 OH2 9414 7.972 0.604 -0.008 0.2196 0.1626 0.1203 18264TIP3 H1 9415 7.898 0.558 0.033 -1.4022 3.6927 1.5795 18264TIP3 H2 9416 8.036 0.613 0.062 0.9021 -0.6082 -0.3990 18265TIP3 OH2 9417 4.987 5.989 1.388 -0.2014 0.1169 -0.3739 18265TIP3 H1 9418 4.936 5.933 1.447 0.4915 -0.5332 -0.3824 18265TIP3 H2 9419 5.034 6.049 1.446 -0.7643 0.5494 -0.3539 18266TIP3 OH2 9420 8.962 3.086 4.422 0.3018 -0.5647 0.4473 18266TIP3 H1 9421 9.000 3.147 4.484 1.3262 -1.7827 1.0685 18266TIP3 H2 9422 8.914 3.141 4.359 2.4655 0.9957 0.0645 18267TIP3 OH2 9423 10.694 5.077 21.741 -0.1850 0.0193 0.4812 18267TIP3 H1 9424 10.617 5.098 21.794 -0.1693 -1.4615 1.1288 18267TIP3 H2 9425 10.711 4.984 21.758 2.5439 0.6031 1.4171 18268TIP3 OH2 9426 11.363 8.781 3.342 0.1598 -0.2390 -0.2924 18268TIP3 H1 9427 11.345 8.873 3.363 -0.7310 0.5586 -3.8907 18268TIP3 H2 9428 11.452 8.767 3.375 -0.1537 1.4793 1.4829 18269TIP3 OH2 9429 1.613 1.377 19.668 0.0503 -0.4323 0.4317 18269TIP3 H1 9430 1.593 1.409 19.756 -0.6159 -0.8502 0.4379 18269TIP3 H2 9431 1.645 1.454 19.621 0.2269 -0.1649 0.9782 18270TIP3 OH2 9432 1.083 10.869 0.600 -0.1001 -0.4674 -0.2557 18270TIP3 H1 9433 1.116 10.806 0.535 0.3372 -1.4762 0.8927 18270TIP3 H2 9434 1.150 10.937 0.604 0.4186 -0.9753 -0.0873 18271TIP3 OH2 9435 1.988 7.911 0.687 0.5079 -0.0474 0.1401 18271TIP3 H1 9436 1.905 7.928 0.642 0.8936 0.0209 -0.5699 18271TIP3 H2 9437 2.053 7.956 0.633 1.0066 -0.1120 0.6835 18272TIP3 OH2 9438 0.050 10.715 19.821 0.1361 -0.1802 0.4634 18272TIP3 H1 9439 0.100 10.751 19.895 -0.5418 -0.1460 0.9110 18272TIP3 H2 9440 0.010 10.791 19.780 -0.2285 -0.2921 0.6121 18273TIP3 OH2 9441 11.418 5.231 0.669 0.4804 0.3231 0.6550 18273TIP3 H1 9442 11.427 5.322 0.639 -0.3186 0.3249 0.3722 18273TIP3 H2 9443 11.387 5.238 0.759 -0.7188 0.3657 0.2688 18274TIP3 OH2 9444 2.814 0.083 0.414 -0.8729 0.2800 -0.1601 18274TIP3 H1 9445 2.737 0.110 0.464 0.9677 1.6589 2.0993 18274TIP3 H2 9446 2.821 0.148 0.344 -2.6633 -0.8495 -1.4765 18275TIP3 OH2 9447 5.674 8.545 22.150 -0.6125 -0.4019 -0.2276 18275TIP3 H1 9448 5.700 8.538 22.242 0.7476 -0.1398 -0.5771 18275TIP3 H2 9449 5.701 8.462 22.111 1.7536 0.6891 -1.0694 18276TIP3 OH2 9450 7.923 2.273 21.027 0.1606 0.2986 0.1274 18276TIP3 H1 9451 7.946 2.272 21.119 0.7919 -0.2150 -0.0344 18276TIP3 H2 9452 7.857 2.203 21.017 -2.4372 2.4733 0.8034 18277TIP3 OH2 9453 0.312 5.094 1.163 -0.4181 -0.1349 -0.4107 18277TIP3 H1 9454 0.372 5.044 1.217 0.4232 0.3646 -0.8653 18277TIP3 H2 9455 0.227 5.086 1.207 -0.0205 -0.8435 0.2348 18278TIP3 OH2 9456 2.333 5.804 1.001 0.4032 0.3766 0.0777 18278TIP3 H1 9457 2.274 5.829 1.072 -0.6041 -0.7039 -0.3493 18278TIP3 H2 9458 2.403 5.754 1.043 -1.2949 -2.0980 0.1118 18279TIP3 OH2 9459 4.475 5.934 19.966 0.2221 0.4244 -0.4143 18279TIP3 H1 9460 4.567 5.954 19.983 -0.0270 1.2974 -0.0303 18279TIP3 H2 9461 4.434 6.019 19.955 -0.9505 0.1857 1.6147 18280TIP3 OH2 9462 10.597 1.793 3.944 -0.2161 0.1577 -0.0273 18280TIP3 H1 9463 10.603 1.804 3.849 -1.2358 0.2630 -0.0909 18280TIP3 H2 9464 10.650 1.864 3.980 -0.3694 0.5178 -0.5118 18281TIP3 OH2 9465 10.666 2.883 19.986 0.5399 -0.2007 -0.2427 18281TIP3 H1 9466 10.646 2.904 19.895 -1.3810 -0.4250 0.0940 18281TIP3 H2 9467 10.639 2.791 19.996 -0.4866 0.1980 0.8722 18282TIP3 OH2 9468 5.552 6.696 3.265 -0.2228 0.2277 -0.2622 18282TIP3 H1 9469 5.612 6.739 3.204 0.0325 0.2214 -0.0173 18282TIP3 H2 9470 5.604 6.625 3.303 -0.8520 -0.7788 -1.2034 18283TIP3 OH2 9471 4.906 0.367 19.682 0.1544 0.1570 0.6628 18283TIP3 H1 9472 4.850 0.410 19.747 -0.9547 -1.3214 0.7361 18283TIP3 H2 9473 4.922 0.434 19.616 -0.8250 0.9365 1.1947 18284TIP3 OH2 9474 9.614 2.490 21.359 -0.5549 -0.1094 0.2711 18284TIP3 H1 9475 9.643 2.400 21.349 1.6000 0.6008 -0.4280 18284TIP3 H2 9476 9.628 2.510 21.452 -0.8685 -0.4366 0.3890 18285TIP3 OH2 9477 7.094 8.122 2.797 -0.4243 -0.0057 0.0809 18285TIP3 H1 9478 7.065 8.176 2.723 -1.7393 -1.3767 -0.4756 18285TIP3 H2 9479 7.116 8.038 2.757 1.9344 0.1755 0.8746 18286TIP3 OH2 9480 11.223 9.325 21.799 0.1381 -0.1957 0.1694 18286TIP3 H1 9481 11.310 9.365 21.802 -1.2107 3.1919 -1.0415 18286TIP3 H2 9482 11.194 9.335 21.709 -1.8751 -0.4242 0.7314 18287TIP3 OH2 9483 4.480 7.015 19.427 -0.3390 0.4145 -0.0122 18287TIP3 H1 9484 4.563 7.003 19.473 -0.1806 0.7865 -0.1888 18287TIP3 H2 9485 4.420 7.047 19.494 -0.8530 -1.5526 0.5281 18288TIP3 OH2 9486 10.235 1.625 2.490 0.1274 0.1653 -0.0974 18288TIP3 H1 9487 10.195 1.668 2.566 1.6531 -0.9016 1.3955 18288TIP3 H2 9488 10.242 1.533 2.515 -2.2037 -0.9223 -2.8403 18289TIP3 OH2 9489 1.078 9.530 20.723 -0.7922 0.3662 -0.0476 18289TIP3 H1 9490 1.021 9.598 20.758 -1.0154 -0.4070 1.1239 18289TIP3 H2 9491 1.084 9.465 20.792 -1.0247 -1.0844 -1.3252 18290TIP3 OH2 9492 7.452 0.477 1.019 -0.6890 -0.2989 -0.4548 18290TIP3 H1 9493 7.496 0.524 0.948 -0.7585 -0.5500 -0.6667 18290TIP3 H2 9494 7.359 0.495 1.005 -0.7127 -0.4654 -0.5131 18291TIP3 OH2 9495 10.326 1.573 21.647 -0.2110 -0.2010 -0.0329 18291TIP3 H1 9496 10.286 1.509 21.587 0.5171 -1.3923 0.7109 18291TIP3 H2 9497 10.413 1.588 21.611 -0.7808 1.3214 -0.8671 18292TIP3 OH2 9498 9.392 3.064 22.364 0.5404 0.9962 -0.3068 18292TIP3 H1 9499 9.423 3.087 22.451 0.1239 -2.3011 0.8663 18292TIP3 H2 9500 9.472 3.048 22.313 0.8134 0.2910 0.3241 18293TIP3 OH2 9501 3.422 10.708 19.783 0.1734 0.8963 -0.5861 18293TIP3 H1 9502 3.373 10.791 19.777 -1.1095 0.2309 0.2848 18293TIP3 H2 9503 3.498 10.721 19.726 0.6789 3.1425 0.4844 18294TIP3 OH2 9504 1.166 6.136 19.997 -0.3983 0.1866 0.3709 18294TIP3 H1 9505 1.136 6.050 20.027 1.5614 -0.7029 0.0100 18294TIP3 H2 9506 1.233 6.161 20.061 -0.8007 1.3759 0.3559 18295TIP3 OH2 9507 2.779 1.504 0.926 -0.6115 0.1452 -0.1391 18295TIP3 H1 9508 2.720 1.434 0.956 -0.0068 -1.3041 -2.0979 18295TIP3 H2 9509 2.846 1.458 0.875 1.4843 1.8838 0.9188 18296TIP3 OH2 9510 6.961 1.329 22.340 -0.0428 -0.1462 -0.3568 18296TIP3 H1 9511 6.906 1.354 22.266 0.3429 -0.2703 -0.6906 18296TIP3 H2 9512 6.983 1.237 22.323 -0.5440 -0.3849 0.2830 18297TIP3 OH2 9513 0.169 9.795 2.645 0.2820 0.3303 -0.0939 18297TIP3 H1 9514 0.137 9.857 2.711 1.3581 0.3615 0.4132 18297TIP3 H2 9515 0.089 9.757 2.608 -0.3708 1.3819 0.1910 18298TIP3 OH2 9516 2.965 8.779 19.661 -0.4364 0.6442 -0.1187 18298TIP3 H1 9517 2.931 8.868 19.662 -0.6026 0.5831 0.4790 18298TIP3 H2 9518 2.939 8.742 19.746 1.1651 0.6196 0.4066 18299TIP3 OH2 9519 6.175 7.094 21.046 -0.0824 -0.8524 0.3066 18299TIP3 H1 9520 6.267 7.089 21.071 0.1760 0.7289 -0.1933 18299TIP3 H2 9521 6.175 7.070 20.953 -0.1629 -0.7659 0.2852 18300TIP3 OH2 9522 3.960 8.227 19.539 0.3134 0.0808 0.0411 18300TIP3 H1 9523 3.980 8.222 19.632 -1.3947 -0.7691 0.4052 18300TIP3 H2 9524 3.869 8.198 19.533 -0.3140 2.2014 -1.6501 18301TIP3 OH2 9525 5.967 4.091 3.297 0.2274 -0.1611 0.1278 18301TIP3 H1 9526 5.896 4.031 3.274 0.6096 -0.6029 0.0862 18301TIP3 H2 9527 5.937 4.177 3.268 -0.7922 -0.1456 1.1596 18302TIP3 OH2 9528 1.661 9.477 21.428 0.2503 0.3884 0.3607 18302TIP3 H1 9529 1.675 9.490 21.334 1.0512 -1.8102 0.1252 18302TIP3 H2 9530 1.603 9.548 21.453 1.9040 2.4611 -1.2885 18303TIP3 OH2 9531 0.801 6.546 20.349 0.0409 -0.7926 0.0951 18303TIP3 H1 9532 0.783 6.541 20.443 0.7200 0.5214 0.3156 18303TIP3 H2 9533 0.759 6.468 20.313 0.0023 -1.4734 1.5247 18304TIP3 OH2 9534 4.556 2.466 1.278 -0.2298 0.1418 -0.3928 18304TIP3 H1 9535 4.464 2.449 1.260 -0.5615 0.5493 0.7910 18304TIP3 H2 9536 4.603 2.397 1.232 -1.2392 -1.2050 0.5281 18305TIP3 OH2 9537 1.784 0.232 0.895 -0.2511 0.1358 0.3472 18305TIP3 H1 9538 1.729 0.306 0.919 -1.0462 -0.1766 -0.4821 18305TIP3 H2 9539 1.777 0.226 0.800 -3.1331 -3.1718 0.5756 18306TIP3 OH2 9540 8.224 11.283 20.220 0.1002 0.0300 -0.1508 18306TIP3 H1 9541 8.228 11.360 20.164 0.2753 0.6845 0.7355 18306TIP3 H2 9542 8.195 11.212 20.162 -2.5675 1.2711 -0.4744 18307TIP3 OH2 9543 8.951 0.745 0.156 -0.1693 -0.0962 0.1822 18307TIP3 H1 9544 8.963 0.674 0.219 0.0032 -0.3048 -0.0867 18307TIP3 H2 9545 8.926 0.702 0.074 -0.4845 0.1822 0.1285 18308TIP3 OH2 9546 4.632 2.898 3.252 0.2566 -0.0343 0.2024 18308TIP3 H1 9547 4.667 2.813 3.223 0.6670 0.4315 -0.7254 18308TIP3 H2 9548 4.660 2.959 3.184 -0.1794 0.8196 0.7785 18309TIP3 OH2 9549 5.117 7.531 0.190 0.6153 -0.2468 0.0455 18309TIP3 H1 9550 5.072 7.552 0.271 1.7321 -0.1652 0.6574 18309TIP3 H2 9551 5.066 7.459 0.152 -0.1625 0.0038 0.5925 18310TIP3 OH2 9552 5.793 10.212 19.353 0.9887 -0.0267 -0.1386 18310TIP3 H1 9553 5.826 10.290 19.307 -0.4510 0.1363 -0.9505 18310TIP3 H2 9554 5.703 10.233 19.375 1.7484 0.1234 3.3803 18311TIP3 OH2 9555 1.863 5.088 19.346 0.6693 0.5539 -0.2779 18311TIP3 H1 9556 1.810 5.081 19.267 1.4301 0.1218 -0.7651 18311TIP3 H2 9557 1.840 5.173 19.383 -0.5561 0.2584 -0.3230 18312TIP3 OH2 9558 7.990 4.169 20.820 -0.1646 0.2585 0.1294 18312TIP3 H1 9559 7.936 4.133 20.890 -1.0848 2.6681 0.7448 18312TIP3 H2 9560 8.080 4.152 20.847 -0.5414 -0.3956 1.0048 18313TIP3 OH2 9561 10.429 10.529 1.863 0.1843 0.7844 0.2168 18313TIP3 H1 9562 10.464 10.445 1.890 -0.4910 0.2065 -0.6221 18313TIP3 H2 9563 10.490 10.594 1.898 1.1326 -0.0917 0.2196 18314TIP3 OH2 9564 1.420 3.376 0.971 0.3396 0.2255 -0.0467 18314TIP3 H1 9565 1.459 3.359 0.885 0.7888 -1.8154 0.5003 18314TIP3 H2 9566 1.483 3.432 1.015 0.9333 -0.1224 -0.4379 18315TIP3 OH2 9567 6.110 9.515 1.137 0.1967 0.7302 -0.2604 18315TIP3 H1 9568 6.140 9.503 1.047 1.3346 3.1209 -0.2929 18315TIP3 H2 9569 6.018 9.489 1.135 0.4867 -0.3274 -1.8298 18316TIP3 OH2 9570 6.370 7.492 21.118 0.2546 0.5122 -0.1761 18316TIP3 H1 9571 6.347 7.500 21.025 -0.4761 0.7694 0.0244 18316TIP3 H2 9572 6.298 7.443 21.157 0.4922 0.5261 0.2906 18317TIP3 OH2 9573 2.840 4.219 0.726 0.1223 0.3342 0.7408 18317TIP3 H1 9574 2.898 4.150 0.693 -1.2181 -0.3321 -0.3036 18317TIP3 H2 9575 2.772 4.172 0.774 0.7647 1.1548 2.5337 18318TIP3 OH2 9576 6.928 11.419 19.238 -0.0724 -0.0204 0.5580 18318TIP3 H1 9577 7.017 11.403 19.205 0.0218 0.8288 0.3781 18318TIP3 H2 9578 6.937 11.494 19.297 -0.5852 -0.2604 0.9507 18319TIP3 OH2 9579 3.014 3.121 19.717 -0.2365 -0.5070 -0.1524 18319TIP3 H1 9580 2.923 3.109 19.690 -0.2935 1.4137 -0.9728 18319TIP3 H2 9581 3.019 3.213 19.742 2.1816 0.3129 -3.1330 18320TIP3 OH2 9582 9.061 2.879 1.369 0.3846 -0.4574 -0.0423 18320TIP3 H1 9583 9.072 2.974 1.359 -0.2566 -0.4825 -1.2160 18320TIP3 H2 9584 9.149 2.843 1.358 0.3548 -0.1277 -1.7099 18321TIP3 OH2 9585 5.023 4.771 1.930 -0.2656 0.0975 -0.0569 18321TIP3 H1 9586 5.102 4.735 1.972 -1.3026 -0.2402 1.7253 18321TIP3 H2 9587 4.971 4.805 2.003 -0.5276 2.9314 -1.4263 18322TIP3 OH2 9588 3.088 1.244 0.087 0.2038 0.3352 0.0412 18322TIP3 H1 9589 3.097 1.166 0.031 0.5236 1.1671 -1.1002 18322TIP3 H2 9590 3.082 1.209 0.176 -0.7169 -1.0517 -0.5287 18323TIP3 OH2 9591 8.303 10.051 0.374 0.3936 -0.2533 0.6344 18323TIP3 H1 9592 8.378 10.034 0.318 -0.5417 0.4996 -0.8940 18323TIP3 H2 9593 8.326 10.010 0.458 1.9585 -1.1068 -0.1749 18324TIP3 OH2 9594 6.192 3.150 1.974 -0.0179 -0.1783 0.1225 18324TIP3 H1 9595 6.216 3.062 1.947 0.8399 -1.3771 4.0434 18324TIP3 H2 9596 6.260 3.206 1.936 0.4646 -1.4444 -0.9566 18325TIP3 OH2 9597 1.921 3.762 21.075 0.4944 0.5663 0.1769 18325TIP3 H1 9598 1.897 3.785 20.986 0.7654 1.0900 0.2384 18325TIP3 H2 9599 1.843 3.718 21.110 0.0718 1.1448 -0.0314 18326TIP3 OH2 9600 0.965 8.936 22.352 -0.3684 -0.2154 -0.1126 18326TIP3 H1 9601 0.988 8.914 22.442 0.2840 -0.0741 -0.2356 18326TIP3 H2 9602 1.020 8.878 22.299 1.1755 1.4430 -0.4439 18327TIP3 OH2 9603 11.357 8.540 21.663 0.4145 -0.2942 -0.5927 18327TIP3 H1 9604 11.282 8.534 21.604 -0.4011 -0.3011 0.4044 18327TIP3 H2 9605 11.330 8.605 21.728 0.8060 -1.1232 0.4181 18328TIP3 OH2 9606 5.591 2.312 1.811 0.3807 0.7078 -0.1039 18328TIP3 H1 9607 5.583 2.350 1.898 1.6149 -0.4766 0.5812 18328TIP3 H2 9608 5.683 2.288 1.804 -0.2250 -1.7686 -0.6021 18329TIP3 OH2 9609 4.107 3.220 1.820 0.2526 -0.0309 0.0297 18329TIP3 H1 9610 4.017 3.200 1.845 -0.0160 0.4360 -0.5432 18329TIP3 H2 9611 4.105 3.225 1.724 0.6988 0.8381 0.0518 18330TIP3 OH2 9612 4.406 8.037 0.623 0.3446 -0.1944 0.2829 18330TIP3 H1 9613 4.485 7.991 0.651 1.4508 0.4652 -1.5591 18330TIP3 H2 9614 4.366 7.978 0.559 -0.1493 -0.1120 0.5123 18331TIP3 OH2 9615 0.208 3.889 1.481 0.0838 -0.2216 0.2327 18331TIP3 H1 9616 0.121 3.873 1.516 0.4612 -2.6173 0.2165 18331TIP3 H2 9617 0.263 3.899 1.559 -0.0304 0.3336 0.2473 18332TIP3 OH2 9618 0.190 5.269 1.439 -0.2318 0.1011 -0.0495 18332TIP3 H1 9619 0.237 5.344 1.402 0.7731 -1.1552 -1.4354 18332TIP3 H2 9620 0.140 5.235 1.365 -1.2198 -0.2004 0.7465 18333TIP3 OH2 9621 0.413 9.993 1.898 0.0552 0.3245 -0.0177 18333TIP3 H1 9622 0.383 9.936 1.827 1.7205 -0.3036 -0.2463 18333TIP3 H2 9623 0.429 9.934 1.971 -1.3369 0.9307 0.8193 18334TIP3 OH2 9624 9.129 8.450 2.042 -0.0665 0.6637 -0.1345 18334TIP3 H1 9625 9.139 8.520 2.106 0.6200 -0.3537 0.9215 18334TIP3 H2 9626 9.189 8.473 1.971 -0.6679 1.6881 -0.3239 18335TIP3 OH2 9627 1.075 4.019 21.350 0.2478 -0.1551 0.4396 18335TIP3 H1 9628 1.098 4.043 21.260 0.6844 -1.8142 0.0720 18335TIP3 H2 9629 1.050 3.926 21.344 -1.6877 0.2337 1.6988 18336TIP3 OH2 9630 8.883 10.823 20.680 -0.4451 0.0181 0.4459 18336TIP3 H1 9631 8.875 10.734 20.714 1.0078 -1.2936 -2.3085 18336TIP3 H2 9632 8.839 10.820 20.595 -0.0596 1.8222 0.1517 18337TIP3 OH2 9633 7.913 0.911 0.474 -0.3657 -0.5914 -0.1619 18337TIP3 H1 9634 8.007 0.897 0.459 0.2104 3.2062 -0.9660 18337TIP3 H2 9635 7.873 0.899 0.388 0.3036 3.1214 -1.1459 18338TIP3 OH2 9636 8.880 4.858 1.880 0.2608 -0.3333 -0.3100 18338TIP3 H1 9637 8.948 4.846 1.813 -0.0772 -1.9218 -0.4017 18338TIP3 H2 9638 8.807 4.898 1.832 0.4942 -0.2234 -0.5845 18339TIP3 OH2 9639 2.469 1.084 0.985 0.3531 0.5750 -0.3212 18339TIP3 H1 9640 2.415 1.052 0.913 0.1582 -0.8102 0.4305 18339TIP3 H2 9641 2.526 1.011 1.008 1.1186 1.3286 0.2891 18340TIP3 OH2 9642 6.208 9.028 3.354 -0.2539 0.2531 -0.4675 18340TIP3 H1 9643 6.236 9.042 3.263 -0.3810 -0.9667 -0.7102 18340TIP3 H2 9644 6.182 8.936 3.357 -1.5463 0.6231 0.4653 18341TIP3 OH2 9645 7.884 1.229 0.820 0.1064 0.1372 0.0917 18341TIP3 H1 9646 7.879 1.324 0.813 -0.6879 -0.0110 -2.2787 18341TIP3 H2 9647 7.795 1.199 0.805 0.6678 -1.0381 -1.0633 18342TIP3 OH2 9648 11.204 8.665 1.649 -0.6800 0.6368 0.6253 18342TIP3 H1 9649 11.132 8.714 1.609 -2.1407 -1.3162 0.7643 18342TIP3 H2 9650 11.213 8.586 1.596 2.5729 1.5419 -0.4506 18343TIP3 OH2 9651 3.848 7.303 20.377 -0.8038 0.1902 0.2636 18343TIP3 H1 9652 3.921 7.248 20.350 0.3822 1.3191 1.0276 18343TIP3 H2 9653 3.817 7.264 20.458 -1.1339 -0.3589 -0.1228 18344TIP3 OH2 9654 8.080 4.085 0.618 0.3607 -0.3683 -0.1792 18344TIP3 H1 9655 7.997 4.053 0.584 0.0876 -0.6935 0.7575 18344TIP3 H2 9656 8.146 4.030 0.577 0.0587 -0.5912 -0.3718 18345TIP3 OH2 9657 4.024 2.138 20.680 0.1599 0.1010 -0.6216 18345TIP3 H1 9658 4.004 2.046 20.699 -0.6065 0.1834 -0.9933 18345TIP3 H2 9659 3.965 2.161 20.608 0.6831 0.7504 -0.8526 18346TIP3 OH2 9660 1.817 6.448 1.921 -0.3802 0.2514 0.2573 18346TIP3 H1 9661 1.886 6.393 1.960 -1.4102 -1.2546 0.0358 18346TIP3 H2 9662 1.792 6.508 1.991 -0.2623 -0.5655 1.0193 18347TIP3 OH2 9663 9.912 3.504 3.319 0.2580 0.1233 -0.4531 18347TIP3 H1 9664 9.841 3.443 3.340 0.6792 0.1787 1.3386 18347TIP3 H2 9665 9.989 3.449 3.307 0.3683 0.2010 -0.1225 18348TIP3 OH2 9666 9.836 3.016 2.014 0.6693 -0.0751 0.6560 18348TIP3 H1 9667 9.826 3.025 1.919 -0.9721 -0.6103 0.7337 18348TIP3 H2 9668 9.877 3.097 2.042 0.8857 0.2227 -0.4705 18349TIP3 OH2 9669 5.359 1.812 22.428 1.0034 -0.0583 0.3713 18349TIP3 H1 9670 5.379 1.899 22.394 0.6383 0.4059 1.3073 18349TIP3 H2 9671 5.441 1.764 22.421 2.1058 1.3260 2.7068 18350TIP3 OH2 9672 1.033 11.251 20.279 -0.0144 -0.2893 -0.1707 18350TIP3 H1 9673 1.081 11.327 20.246 0.2524 -0.1111 0.6050 18350TIP3 H2 9674 0.970 11.231 20.210 2.0938 -1.4160 -1.9124 18351TIP3 OH2 9675 7.563 6.205 2.880 0.7356 -0.2649 -0.2940 18351TIP3 H1 9676 7.523 6.128 2.919 -0.8396 0.6552 -0.0338 18351TIP3 H2 9677 7.609 6.248 2.952 2.4753 -1.4471 -0.6424 18352TIP3 OH2 9678 3.772 1.380 21.521 -0.3761 0.2946 0.2892 18352TIP3 H1 9679 3.737 1.469 21.517 0.8725 0.8757 1.5425 18352TIP3 H2 9680 3.861 1.387 21.487 -0.7540 -0.7842 -1.0113 18353TIP3 OH2 9681 2.988 7.281 19.428 -0.0455 0.4925 0.3191 18353TIP3 H1 9682 2.901 7.245 19.412 -0.2606 1.1729 -0.0816 18353TIP3 H2 9683 3.048 7.213 19.396 -0.4007 -0.4447 1.6005 18354TIP3 OH2 9684 4.751 3.581 20.308 -0.1570 -0.3444 0.7914 18354TIP3 H1 9685 4.674 3.540 20.268 -0.1489 0.8772 -0.5829 18354TIP3 H2 9686 4.819 3.514 20.305 0.4049 0.1637 -3.0931 18355TIP3 OH2 9687 7.654 3.550 3.124 -0.4396 0.1250 0.0497 18355TIP3 H1 9688 7.622 3.472 3.079 0.9608 0.1132 -0.9879 18355TIP3 H2 9689 7.639 3.622 3.063 -2.5451 0.8645 1.3565 18356TIP3 OH2 9690 4.946 2.317 4.069 -0.2929 0.4496 -0.3149 18356TIP3 H1 9691 4.941 2.289 3.978 1.2015 1.0452 -0.6114 18356TIP3 H2 9692 4.855 2.321 4.098 -0.7064 -1.5225 -1.2148 18357TIP3 OH2 9693 10.226 9.001 2.719 0.4472 0.0406 -0.3949 18357TIP3 H1 9694 10.137 8.971 2.736 0.3426 -0.8668 -2.3731 18357TIP3 H2 9695 10.235 9.079 2.774 -1.2138 -0.4006 0.5808 18358TIP3 OH2 9696 10.943 3.867 20.826 0.3193 -0.2750 -0.2479 18358TIP3 H1 9697 10.977 3.956 20.824 -0.5232 0.0603 -0.2149 18358TIP3 H2 9698 10.940 3.844 20.919 0.3429 -0.2683 -0.2454 18359TIP3 OH2 9699 0.203 11.398 19.945 0.0206 -0.3218 0.3505 18359TIP3 H1 9700 0.274 11.373 19.887 -1.3830 0.6732 -1.9372 18359TIP3 H2 9701 0.151 11.461 19.895 -1.3299 0.5822 2.6816 18360TIP3 OH2 9702 1.640 8.905 3.367 -0.5778 -0.0859 0.7977 18360TIP3 H1 9703 1.621 8.864 3.451 -0.9490 0.5828 1.0449 18360TIP3 H2 9704 1.584 8.859 3.305 -0.6619 -0.2555 0.9960 18361TIP3 OH2 9705 6.593 2.872 22.022 -0.2781 0.0248 0.1051 18361TIP3 H1 9706 6.501 2.880 22.048 -0.9898 3.1352 -2.7112 18361TIP3 H2 9707 6.601 2.927 21.944 3.7029 -1.2448 -0.6192 18362TIP3 OH2 9708 7.711 6.424 22.167 0.6889 -0.1327 -0.3691 18362TIP3 H1 9709 7.681 6.505 22.126 1.4093 0.6424 0.5883 18362TIP3 H2 9710 7.637 6.364 22.160 0.1886 0.5656 -1.1931 18363TIP3 OH2 9711 0.525 0.552 20.368 0.0099 0.1937 -0.2980 18363TIP3 H1 9712 0.513 0.579 20.277 -1.6386 0.4300 -0.0366 18363TIP3 H2 9713 0.516 0.633 20.419 -1.5847 -0.2727 0.2334 18364TIP3 OH2 9714 0.132 0.562 0.125 -0.1051 0.0942 0.4370 18364TIP3 H1 9715 0.155 0.476 0.158 1.7414 0.2732 -0.3052 18364TIP3 H2 9716 0.192 0.577 0.052 0.4305 2.4819 1.2874 18365TIP3 OH2 9717 10.809 9.650 20.758 0.2059 0.0866 0.5414 18365TIP3 H1 9718 10.778 9.741 20.760 3.9782 1.5988 4.1116 18365TIP3 H2 9719 10.777 9.612 20.840 1.1572 -0.8289 0.5026 18366TIP3 OH2 9720 0.433 0.792 3.255 0.3510 0.0761 -0.0711 18366TIP3 H1 9721 0.368 0.810 3.322 -0.6782 2.2953 -1.5353 18366TIP3 H2 9722 0.507 0.754 3.302 -1.3219 -0.9028 1.8859 18367TIP3 OH2 9723 2.245 2.505 21.582 0.1328 -0.1979 -0.2069 18367TIP3 H1 9724 2.296 2.526 21.505 0.0366 0.7105 -0.0311 18367TIP3 H2 9725 2.307 2.511 21.655 0.8886 -3.5982 -0.4041 18368TIP3 OH2 9726 7.460 6.836 1.387 -0.0764 0.5257 0.3025 18368TIP3 H1 9727 7.518 6.880 1.324 0.9003 -0.1256 0.7127 18368TIP3 H2 9728 7.385 6.895 1.395 0.1299 0.9866 -0.8868 18369TIP3 OH2 9729 6.148 4.502 20.497 0.0638 -0.5537 -0.5861 18369TIP3 H1 9730 6.203 4.576 20.470 0.1965 -0.0551 0.9024 18369TIP3 H2 9731 6.198 4.459 20.567 -2.1873 1.2091 2.3996 18370TIP3 OH2 9732 3.724 0.677 22.323 0.0132 0.0474 0.0855 18370TIP3 H1 9733 3.697 0.724 22.244 -0.1335 -0.3988 -0.1304 18370TIP3 H2 9734 3.747 0.590 22.293 0.4617 0.0323 0.4613 18371TIP3 OH2 9735 10.953 4.678 20.266 0.3237 0.3117 -0.2017 18371TIP3 H1 9736 10.866 4.710 20.290 -0.5801 -1.3451 -1.0869 18371TIP3 H2 9737 11.012 4.750 20.289 -1.1550 1.1393 1.2252 18372TIP3 OH2 9738 2.514 9.831 3.619 0.1705 0.5122 0.0521 18372TIP3 H1 9739 2.535 9.740 3.637 0.7462 0.7609 0.6661 18372TIP3 H2 9740 2.593 9.865 3.576 -0.1950 0.6209 -0.5489 18373TIP3 OH2 9741 2.547 7.145 22.126 0.3818 -0.9027 -0.1021 18373TIP3 H1 9742 2.507 7.067 22.163 -0.5250 -0.7225 -0.6873 18373TIP3 H2 9743 2.641 7.128 22.132 0.2152 -1.5994 0.6986 18374TIP3 OH2 9744 1.014 5.290 22.295 -0.7087 -0.5540 -0.3073 18374TIP3 H1 9745 0.967 5.370 22.270 -0.3082 0.0718 0.8627 18374TIP3 H2 9746 1.088 5.321 22.346 0.9282 -1.5369 -1.9769 18375TIP3 OH2 9747 7.073 2.311 3.219 -0.1682 -0.2768 0.2396 18375TIP3 H1 9748 7.167 2.293 3.221 -0.2881 -0.8707 0.9575 18375TIP3 H2 9749 7.035 2.247 3.279 -1.4311 -2.5251 -2.7030 18376TIP3 OH2 9750 9.425 4.033 19.422 -0.4916 0.3469 -0.1133 18376TIP3 H1 9751 9.477 3.997 19.350 -1.0016 0.3973 -0.5146 18376TIP3 H2 9752 9.489 4.064 19.485 -0.0392 -0.0952 -0.3482 18377TIP3 OH2 9753 5.369 11.073 19.572 0.1629 0.0245 0.0614 18377TIP3 H1 9754 5.427 10.998 19.558 0.5307 0.3645 -0.2398 18377TIP3 H2 9755 5.330 11.090 19.486 0.2937 0.3530 0.0646 18378TIP3 OH2 9756 0.333 2.437 20.936 -0.1720 -0.1131 0.1917 18378TIP3 H1 9757 0.319 2.383 21.014 1.6881 -1.3478 -0.2698 18378TIP3 H2 9758 0.259 2.418 20.879 -0.1091 -1.3548 0.5065 18379TIP3 OH2 9759 4.498 3.379 1.338 -0.8808 -0.3950 0.0402 18379TIP3 H1 9760 4.540 3.354 1.420 -0.4637 0.3038 0.0470 18379TIP3 H2 9761 4.554 3.341 1.270 -0.1892 0.5652 0.0482 18380TIP3 OH2 9762 1.903 3.076 3.850 -0.1351 -0.3074 0.0927 18380TIP3 H1 9763 1.974 3.057 3.911 -1.6089 -1.7847 1.4154 18380TIP3 H2 9764 1.882 3.168 3.865 3.4066 1.1862 -2.4873 18381TIP3 OH2 9765 5.995 3.775 1.619 0.3022 -0.0114 -0.0089 18381TIP3 H1 9766 6.020 3.732 1.701 -2.0614 -0.8606 0.3358 18381TIP3 H2 9767 5.970 3.703 1.560 -0.9575 0.7247 -0.4144 18382TIP3 OH2 9768 6.246 8.305 22.215 -0.1204 0.1623 -0.6105 18382TIP3 H1 9769 6.165 8.353 22.197 0.4393 0.6201 -2.0534 18382TIP3 H2 9770 6.316 8.365 22.190 0.7376 0.1767 1.6244 18383TIP3 OH2 9771 1.656 3.435 2.030 0.5069 -0.0609 0.4509 18383TIP3 H1 9772 1.655 3.353 2.079 1.4486 -1.4747 -1.7348 18383TIP3 H2 9773 1.568 3.443 1.993 -0.4496 1.3970 2.8028 18384TIP3 OH2 9774 7.797 9.529 0.476 -0.3473 -0.3824 -0.1427 18384TIP3 H1 9775 7.771 9.442 0.506 -0.0505 0.1494 1.8221 18384TIP3 H2 9776 7.770 9.588 0.547 3.2994 0.5818 0.6767 18385TIP3 OH2 9777 3.466 9.298 21.701 0.3808 0.5029 -0.8659 18385TIP3 H1 9778 3.422 9.312 21.617 0.3867 0.7318 -0.8314 18385TIP3 H2 9779 3.430 9.365 21.759 -0.6704 -0.5464 -0.2687 18386TIP3 OH2 9780 8.505 8.321 0.136 -0.0869 0.1463 -0.0753 18386TIP3 H1 9781 8.437 8.381 0.164 0.5854 1.2571 -0.7295 18386TIP3 H2 9782 8.488 8.306 0.043 -0.0818 -0.4533 0.0149 18387TIP3 OH2 9783 4.223 6.041 18.739 0.3322 -0.3269 0.7713 18387TIP3 H1 9784 4.298 6.083 18.781 0.9524 -1.1485 0.5119 18387TIP3 H2 9785 4.151 6.104 18.749 1.4352 1.1852 -0.3795 18388TIP3 OH2 9786 1.492 0.559 21.264 -0.0817 -0.0851 -0.1392 18388TIP3 H1 9787 1.503 0.502 21.340 -0.4083 -0.0851 -0.0921 18388TIP3 H2 9788 1.431 0.512 21.207 0.5340 -0.3087 -0.6258 18389TIP3 OH2 9789 9.763 4.637 20.511 0.0958 -0.5835 0.0478 18389TIP3 H1 9790 9.850 4.650 20.550 -0.4081 1.1400 0.6887 18389TIP3 H2 9791 9.702 4.658 20.582 -0.8823 3.0187 -1.6091 18390TIP3 OH2 9792 1.684 3.354 18.396 -0.0562 0.3243 -0.3790 18390TIP3 H1 9793 1.738 3.340 18.317 -0.0379 -0.1791 -0.2842 18390TIP3 H2 9794 1.602 3.389 18.363 0.0672 0.4137 -0.5953 18391TIP3 OH2 9795 5.220 9.779 19.663 -0.1605 -0.3991 0.8359 18391TIP3 H1 9796 5.258 9.755 19.579 -0.6922 0.2711 0.3925 18391TIP3 H2 9797 5.223 9.875 19.664 -0.7621 -0.3807 1.2954 18392TIP3 OH2 9798 11.492 3.676 21.558 -0.5719 0.6146 -0.0254 18392TIP3 H1 9799 11.438 3.603 21.527 0.0124 0.4816 -0.7554 18392TIP3 H2 9800 11.523 3.648 21.644 1.1871 -0.8518 -1.0570 18393TIP3 OH2 9801 7.398 6.414 19.727 -0.8148 0.5042 0.1288 18393TIP3 H1 9802 7.412 6.508 19.726 -0.1313 0.4096 0.2713 18393TIP3 H2 9803 7.307 6.403 19.754 -1.9601 1.2187 -3.0350 18394TIP3 OH2 9804 1.159 2.434 0.901 -0.1740 0.6189 -0.1542 18394TIP3 H1 9805 1.225 2.392 0.956 0.4072 -0.5442 -1.6658 18394TIP3 H2 9806 1.076 2.410 0.941 0.1841 -1.2532 -0.4407 18395TIP3 OH2 9807 6.998 8.685 18.891 0.4213 0.1620 -0.1788 18395TIP3 H1 9808 7.012 8.593 18.914 -0.9644 -0.3281 -1.1332 18395TIP3 H2 9809 7.086 8.719 18.876 0.9217 -1.3506 -0.9780 18396TIP3 OH2 9810 0.016 5.769 20.667 0.3250 0.0312 0.2697 18396TIP3 H1 9811 -0.029 5.854 20.670 0.2189 -0.0310 0.4314 18396TIP3 H2 9812 0.058 5.767 20.581 -0.9390 -0.3932 -0.3657 18397TIP3 OH2 9813 2.698 3.733 3.227 -0.0092 0.6404 0.3173 18397TIP3 H1 9814 2.700 3.729 3.131 -0.6422 -1.2650 0.3504 18397TIP3 H2 9815 2.713 3.825 3.247 1.2350 0.8991 -1.5766 18398TIP3 OH2 9816 9.471 6.275 2.313 0.0411 0.1533 -0.0209 18398TIP3 H1 9817 9.426 6.284 2.229 -1.6336 -0.3096 0.7835 18398TIP3 H2 9818 9.444 6.189 2.345 -0.6009 0.9426 1.6743 18399TIP3 OH2 9819 1.304 9.193 0.602 0.0717 -0.4509 -0.3211 18399TIP3 H1 9820 1.330 9.212 0.693 -2.1047 0.2642 0.2033 18399TIP3 H2 9821 1.282 9.100 0.603 -2.5772 0.0814 0.6737 18400TIP3 OH2 9822 5.413 3.641 18.232 -0.5668 0.2681 -0.7638 18400TIP3 H1 9823 5.441 3.556 18.199 -0.0371 0.4793 -0.8568 18400TIP3 H2 9824 5.364 3.680 18.159 -0.3531 0.2641 -0.9104 18401TIP3 OH2 9825 9.964 9.556 20.358 0.0457 0.0283 -0.4753 18401TIP3 H1 9826 9.892 9.548 20.296 0.7918 -0.9865 -1.2371 18401TIP3 H2 9827 10.013 9.475 20.348 0.8320 0.3464 0.6319 18402TIP3 OH2 9828 9.918 8.227 19.509 0.1580 -0.2411 -0.3913 18402TIP3 H1 9829 9.912 8.231 19.605 -1.2967 -2.4263 -0.3282 18402TIP3 H2 9830 9.876 8.308 19.480 -0.0147 0.1219 0.7946 18403TIP3 OH2 9831 1.215 4.341 2.331 -0.0970 -0.0858 0.0597 18403TIP3 H1 9832 1.195 4.379 2.417 -0.0682 -1.6766 0.8057 18403TIP3 H2 9833 1.140 4.284 2.313 0.5907 -0.9027 -0.2674 18404TIP3 OH2 9834 5.161 0.487 1.629 0.7557 -0.1130 0.3332 18404TIP3 H1 9835 5.118 0.458 1.710 -0.3079 1.7435 0.4915 18404TIP3 H2 9836 5.102 0.554 1.594 3.5303 2.7081 0.6088 18405TIP3 OH2 9837 0.612 5.512 2.741 0.1131 0.3803 -0.1136 18405TIP3 H1 9838 0.608 5.436 2.682 -1.0274 1.7112 -1.8326 18405TIP3 H2 9839 0.706 5.526 2.755 0.3521 -1.8381 0.9705 18406TIP3 OH2 9840 10.698 6.725 20.608 -0.4668 -0.9742 0.0115 18406TIP3 H1 9841 10.770 6.738 20.547 -1.1699 -1.2884 -0.9187 18406TIP3 H2 9842 10.739 6.724 20.695 0.6725 -1.4361 -0.5156 18407TIP3 OH2 9843 10.846 0.690 19.810 -0.0525 0.3140 -0.2742 18407TIP3 H1 9844 10.868 0.617 19.867 -0.3436 -0.2736 -0.9110 18407TIP3 H2 9845 10.878 0.767 19.858 0.5576 -0.2446 0.2446 18408TIP3 OH2 9846 1.848 6.108 21.714 0.3840 0.0190 -0.3376 18408TIP3 H1 9847 1.831 6.030 21.660 0.0038 0.1685 -0.4367 18408TIP3 H2 9848 1.777 6.168 21.692 -1.3402 -0.9017 2.2256 18409TIP3 OH2 9849 3.963 4.627 20.817 -0.0320 0.1333 -0.7405 18409TIP3 H1 9850 3.988 4.571 20.891 -0.0452 -1.2130 -1.7133 18409TIP3 H2 9851 4.041 4.630 20.762 0.6893 2.8712 0.3034 18410TIP3 OH2 9852 2.287 8.433 21.234 0.0995 -0.0456 0.7409 18410TIP3 H1 9853 2.255 8.366 21.295 -0.3927 1.0304 1.6860 18410TIP3 H2 9854 2.228 8.427 21.159 0.2516 -0.8711 0.6752 18411TIP3 OH2 9855 10.346 9.898 1.447 0.2822 0.1241 0.0760 18411TIP3 H1 9856 10.371 9.914 1.538 -0.4406 -2.2236 0.7623 18411TIP3 H2 9857 10.300 9.814 1.449 0.0717 0.0960 -2.4422 18412TIP3 OH2 9858 2.405 10.669 3.956 -0.0279 -0.0490 0.5933 18412TIP3 H1 9859 2.384 10.730 3.885 -0.5096 -2.4210 -1.4718 18412TIP3 H2 9860 2.322 10.658 4.002 -1.1727 -2.3310 -1.7669 18413TIP3 OH2 9861 3.381 3.835 21.070 -0.7370 0.2739 -0.6348 18413TIP3 H1 9862 3.363 3.895 21.143 -2.9010 -0.2033 -0.7157 18413TIP3 H2 9863 3.297 3.828 21.024 -0.4169 -2.3761 -0.9421 18414TIP3 OH2 9864 10.790 1.192 1.919 0.4224 0.5718 -0.6564 18414TIP3 H1 9865 10.832 1.278 1.928 0.6261 0.7347 -2.5509 18414TIP3 H2 9866 10.859 1.136 1.883 1.0152 -1.1119 2.7587 18415TIP3 OH2 9867 11.445 1.302 4.367 0.3060 0.6509 -0.1649 18415TIP3 H1 9868 11.500 1.290 4.444 -0.6122 -0.4505 0.3317 18415TIP3 H2 9869 11.441 1.216 4.326 0.6039 1.1715 -1.3473 18416TIP3 OH2 9870 8.178 11.302 2.660 0.3009 -0.0950 -0.1388 18416TIP3 H1 9871 8.245 11.352 2.613 1.6548 -0.4952 1.3084 18416TIP3 H2 9872 8.217 11.284 2.745 -1.4426 -0.8398 0.5317 18417TIP3 OH2 9873 5.395 10.775 1.194 -0.1129 0.0720 -0.3373 18417TIP3 H1 9874 5.344 10.726 1.258 0.0890 -0.4479 -0.5709 18417TIP3 H2 9875 5.438 10.844 1.245 2.6054 -2.2182 0.6968 18418TIP3 OH2 9876 3.843 5.350 22.414 -0.3116 0.3798 0.0872 18418TIP3 H1 9877 3.842 5.428 22.358 -2.6003 -0.0099 -0.5037 18418TIP3 H2 9878 3.929 5.311 22.399 0.3715 2.0610 -0.6206 18419TIP3 OH2 9879 8.167 9.182 18.255 -0.9859 0.4676 0.1886 18419TIP3 H1 9880 8.074 9.196 18.273 -1.1126 0.6013 -0.5310 18419TIP3 H2 9881 8.182 9.227 18.171 -0.1595 0.8700 0.5394 18420TIP3 OH2 9882 9.334 10.032 1.724 0.5023 -0.1988 -0.6433 18420TIP3 H1 9883 9.369 10.116 1.694 -1.7700 1.2969 0.6018 18420TIP3 H2 9884 9.260 10.055 1.780 -0.4210 -3.0557 -0.5076 18421TIP3 OH2 9885 5.493 10.074 2.091 -0.4590 -0.0031 -0.0146 18421TIP3 H1 9886 5.584 10.063 2.063 -0.4918 1.1332 -0.6261 18421TIP3 H2 9887 5.497 10.137 2.163 -0.5035 -2.0066 1.8274 18422TIP3 OH2 9888 1.056 9.572 1.001 -0.5709 -0.4117 -0.1762 18422TIP3 H1 9889 1.012 9.656 1.018 0.3203 -0.2551 1.6580 18422TIP3 H2 9890 1.008 9.509 1.055 -0.2611 -0.7826 -0.3303 18423TIP3 OH2 9891 6.470 7.052 20.532 -0.2125 0.9122 0.4979 18423TIP3 H1 9892 6.552 7.004 20.525 -0.3244 0.4321 2.0544 18423TIP3 H2 9893 6.469 7.086 20.622 -1.5796 1.1613 0.4185 18424TIP3 OH2 9894 6.580 2.487 22.149 0.0347 -0.2994 0.0781 18424TIP3 H1 9895 6.637 2.521 22.217 -1.5011 1.3998 0.6033 18424TIP3 H2 9896 6.536 2.411 22.189 -0.5205 0.4140 0.8530 18425TIP3 OH2 9897 5.083 8.357 19.725 -0.0268 -0.2156 -0.5547 18425TIP3 H1 9898 5.027 8.286 19.758 -0.3363 -0.0049 -0.6203 18425TIP3 H2 9899 5.161 8.313 19.693 1.8140 -0.2661 3.4275 18426TIP3 OH2 9900 8.247 11.231 1.010 0.4124 -0.6982 0.4878 18426TIP3 H1 9901 8.191 11.239 1.088 1.5546 -0.0677 1.2647 18426TIP3 H2 9902 8.329 11.273 1.035 1.3080 -1.7655 -0.5809 18427TIP3 OH2 9903 5.752 3.344 2.361 -0.0764 0.7910 -0.1358 18427TIP3 H1 9904 5.750 3.252 2.388 0.7471 0.5877 -0.7262 18427TIP3 H2 9905 5.660 3.371 2.359 -0.2517 0.3942 1.3919 18428TIP3 OH2 9906 1.704 9.539 2.241 -0.1598 -0.5538 0.7282 18428TIP3 H1 9907 1.782 9.567 2.289 0.7892 -0.3854 -0.8204 18428TIP3 H2 9908 1.713 9.444 2.235 -0.1310 -0.5485 0.6769 18429TIP3 OH2 9909 10.082 10.074 22.262 -0.3450 -0.1367 -0.0708 18429TIP3 H1 9910 10.162 10.114 22.227 -1.4612 3.1641 0.8255 18429TIP3 H2 9911 10.110 10.034 22.345 0.6566 -0.5381 -0.5799 18430TIP3 OH2 9912 10.280 9.434 1.861 0.2413 0.2712 -0.5166 18430TIP3 H1 9913 10.330 9.473 1.932 -0.3331 2.9069 -1.4289 18430TIP3 H2 9914 10.329 9.456 1.782 -1.5702 1.8446 -1.3142 18431TIP3 OH2 9915 9.485 2.614 20.122 -0.7859 0.5422 -0.6043 18431TIP3 H1 9916 9.414 2.551 20.118 -1.4199 1.2442 -0.5070 18431TIP3 H2 9917 9.543 2.581 20.191 -1.2981 0.2695 -0.3042 18432TIP3 OH2 9918 3.519 9.407 3.423 -0.3153 -0.0844 0.4064 18432TIP3 H1 9919 3.553 9.489 3.460 0.0750 0.1911 -0.5269 18432TIP3 H2 9920 3.493 9.355 3.499 -1.2597 1.1933 0.9992 18433TIP3 OH2 9921 0.183 4.972 2.617 0.0073 0.4479 0.2312 18433TIP3 H1 9922 0.163 4.888 2.659 1.5182 0.0130 0.1513 18433TIP3 H2 9923 0.252 5.010 2.672 -0.1401 1.2990 -0.1562 18434TIP3 OH2 9924 1.700 0.786 1.838 -0.4544 0.7152 -0.4549 18434TIP3 H1 9925 1.754 0.845 1.891 0.7664 -0.8797 0.1589 18434TIP3 H2 9926 1.697 0.828 1.752 0.6844 1.4957 -0.1456 18435TIP3 OH2 9927 2.508 2.448 20.016 0.1606 0.0762 -0.1926 18435TIP3 H1 9928 2.470 2.401 19.942 3.3070 1.4511 -2.9385 18435TIP3 H2 9929 2.593 2.406 20.030 -0.1673 0.1323 2.4546 18436TIP3 OH2 9930 6.476 8.821 2.348 0.0364 -0.1736 -0.3731 18436TIP3 H1 9931 6.392 8.858 2.325 0.8484 0.8974 -1.7724 18436TIP3 H2 9932 6.518 8.887 2.403 -0.2111 -0.9250 0.7601 18437TIP3 OH2 9933 8.005 0.290 2.558 0.4646 -0.4393 0.6195 18437TIP3 H1 9934 8.050 0.209 2.580 2.2741 0.3366 -0.0447 18437TIP3 H2 9935 7.956 0.312 2.638 1.2726 -1.3277 1.3878 18438TIP3 OH2 9936 2.353 5.524 20.899 0.0218 -0.2519 0.1313 18438TIP3 H1 9937 2.345 5.440 20.853 1.1322 -0.8546 0.9820 18438TIP3 H2 9938 2.293 5.583 20.852 0.8674 -0.9077 -1.9167 18439TIP3 OH2 9939 6.343 2.447 19.780 -0.3230 0.3089 0.0787 18439TIP3 H1 9940 6.285 2.488 19.844 0.2048 2.3328 -0.6339 18439TIP3 H2 9941 6.318 2.355 19.779 -1.2395 0.4799 2.1934 18440TIP3 OH2 9942 5.219 7.056 2.798 0.1162 0.2195 -0.1208 18440TIP3 H1 9943 5.147 7.012 2.752 0.3010 0.7442 -0.9412 18440TIP3 H2 9944 5.175 7.121 2.854 -0.1101 -0.4124 0.4525 18441TIP3 OH2 9945 1.241 10.523 21.779 0.0708 0.3020 -0.3276 18441TIP3 H1 9946 1.164 10.521 21.836 -0.7512 -0.8279 -1.4360 18441TIP3 H2 9947 1.269 10.615 21.781 -0.6278 0.5185 0.9474 18442TIP3 OH2 9948 4.023 0.005 20.029 -0.3193 -0.0266 -0.4213 18442TIP3 H1 9949 3.965 0.013 19.954 -0.8107 3.5459 0.1701 18442TIP3 H2 9950 3.970 0.034 20.103 0.8736 -1.1828 0.9473 18443TIP3 OH2 9951 2.734 10.848 22.428 0.1872 0.1220 -0.7514 18443TIP3 H1 9952 2.707 10.757 22.413 -0.6209 0.6106 -2.6383 18443TIP3 H2 9953 2.816 10.841 22.477 0.3316 -1.6380 -1.1645 18444TIP3 OH2 9954 9.609 8.293 0.919 0.3384 0.3833 -0.7855 18444TIP3 H1 9955 9.699 8.325 0.904 -0.2307 2.3024 -0.4100 18444TIP3 H2 9956 9.614 8.245 1.001 0.9960 0.6711 -0.6490 18445TIP3 OH2 9957 2.947 5.747 0.126 -0.0123 -0.1587 0.9656 18445TIP3 H1 9958 3.016 5.703 0.076 -2.0305 -0.9183 -1.3251 18445TIP3 H2 9959 2.961 5.840 0.110 0.9765 -0.2479 1.2558 18446TIP3 OH2 9960 7.987 0.615 18.777 -0.7266 0.1734 0.2266 18446TIP3 H1 9961 7.937 0.695 18.792 0.9952 1.5013 -0.7285 18446TIP3 H2 9962 8.071 0.645 18.743 -0.5702 -2.1277 -1.6820 18447TIP3 OH2 9963 1.971 6.455 2.584 -0.1004 0.3594 -0.0393 18447TIP3 H1 9964 2.018 6.537 2.599 -0.1725 0.4920 -0.5294 18447TIP3 H2 9965 1.980 6.439 2.490 -3.0681 1.6432 -0.6497 18448TIP3 OH2 9966 3.641 0.828 22.114 -0.2140 -0.0610 -0.3679 18448TIP3 H1 9967 3.657 0.918 22.142 1.0919 0.3047 -2.1310 18448TIP3 H2 9968 3.670 0.825 22.023 0.1453 -2.3859 -0.2459 18449TIP3 OH2 9969 2.195 1.489 1.668 -0.3729 -0.7445 0.0360 18449TIP3 H1 9970 2.107 1.460 1.690 -0.3538 -2.6896 -2.1017 18449TIP3 H2 9971 2.183 1.571 1.621 -0.8375 0.0492 1.4705 18450TIP3 OH2 9972 9.485 9.553 2.365 -0.0267 0.1014 -0.1484 18450TIP3 H1 9973 9.461 9.644 2.385 -1.1192 -0.1713 -0.1807 18450TIP3 H2 9974 9.412 9.521 2.311 0.3999 -0.7698 -0.2101 18451TIP3 OH2 9975 10.211 7.839 2.544 -0.1600 -0.2575 0.0181 18451TIP3 H1 9976 10.131 7.890 2.545 0.6799 1.1443 -1.2303 18451TIP3 H2 9977 10.182 7.749 2.527 -1.3820 0.4324 -1.7822 18452TIP3 OH2 9978 7.232 11.390 4.004 0.1480 -0.6267 -0.2196 18452TIP3 H1 9979 7.266 11.303 4.025 0.2938 -0.5569 -0.1622 18452TIP3 H2 9980 7.137 11.381 4.012 0.1239 -0.9413 -0.8375 18453TIP3 OH2 9981 10.175 7.705 3.471 -0.2069 0.5222 0.2422 18453TIP3 H1 9982 10.230 7.783 3.479 0.1562 0.2373 0.5416 18453TIP3 H2 9983 10.109 7.714 3.539 -0.1495 0.5565 0.2922 18454TIP3 OH2 9984 10.465 2.333 2.123 -0.4289 0.0595 -0.0410 18454TIP3 H1 9985 10.390 2.338 2.063 -0.4639 0.5558 0.0384 18454TIP3 H2 9986 10.497 2.423 2.128 0.0992 -0.1284 0.0228 18455TIP3 OH2 9987 11.262 2.574 19.955 0.0287 -0.3443 0.7285 18455TIP3 H1 9988 11.193 2.508 19.955 0.3827 -0.7394 1.6802 18455TIP3 H2 9989 11.309 2.559 20.037 -0.4329 1.6807 1.4279 18456TIP3 OH2 9990 2.133 5.596 0.085 -0.1837 0.2257 -0.0244 18456TIP3 H1 9991 2.039 5.610 0.095 -0.0444 1.7962 -0.6951 18456TIP3 H2 9992 2.140 5.529 0.017 -0.8267 -1.2265 1.2849 18457TIP3 OH2 9993 9.060 4.831 20.838 0.0391 -0.3272 0.5218 18457TIP3 H1 9994 9.057 4.828 20.933 -1.4124 0.4309 0.5372 18457TIP3 H2 9995 9.127 4.896 20.818 0.3648 -0.5067 1.0240 18458TIP3 OH2 9996 6.637 10.158 2.415 -0.5222 -0.0741 -0.1250 18458TIP3 H1 9997 6.624 10.063 2.410 -2.4736 0.1916 -0.9047 18458TIP3 H2 9998 6.622 10.189 2.326 2.0714 0.7992 -0.3327 18459TIP3 OH2 9999 6.466 3.253 1.174 0.4738 0.0184 0.2940 18459TIP3 H110000 6.510 3.229 1.093 -2.3091 -2.3449 -0.7142 18459TIP3 H210001 6.407 3.324 1.149 0.1648 -0.1899 0.4259 18460TIP3 OH210002 4.235 5.006 0.084 -0.2132 0.9503 0.0484 18460TIP3 H110003 4.225 5.090 0.039 -1.8978 0.7546 -0.0078 18460TIP3 H210004 4.167 4.951 0.046 1.9701 -1.0404 -1.1822 18461TIP3 OH210005 3.779 3.883 1.158 0.2833 -0.2859 -1.0267 18461TIP3 H110006 3.735 3.839 1.085 -2.3776 -0.4318 0.5102 18461TIP3 H210007 3.758 3.975 1.146 0.7423 -0.1783 -1.0093 18462TIP3 OH210008 5.114 8.530 20.060 0.2586 -0.8917 -0.2278 18462TIP3 H110009 5.097 8.511 19.967 -3.2133 -1.5664 0.3930 18462TIP3 H210010 5.162 8.453 20.091 0.4158 -1.2122 -1.2114 18463TIP3 OH210011 4.614 9.821 2.101 -0.4407 0.6209 0.0108 18463TIP3 H110012 4.653 9.897 2.057 0.1180 1.1423 1.3570 18463TIP3 H210013 4.613 9.845 2.193 -0.5057 -0.9208 0.4287 18464TIP3 OH210014 11.283 10.344 22.317 0.2579 -0.3889 0.0148 18464TIP3 H110015 11.247 10.357 22.405 -0.4981 2.1705 -0.5901 18464TIP3 H210016 11.206 10.345 22.259 0.7571 -1.8511 -0.7379 18465TIP3 OH210017 6.948 5.726 0.582 0.3408 0.3901 0.6001 18465TIP3 H110018 6.915 5.636 0.575 -0.1981 0.6791 -0.8666 18465TIP3 H210019 6.977 5.734 0.673 -0.5091 -0.9543 1.0094 18466TIP3 OH210020 8.343 3.858 3.449 -0.0225 0.0855 -0.0243 18466TIP3 H110021 8.300 3.845 3.534 -0.6766 -0.2053 -0.3913 18466TIP3 H210022 8.334 3.952 3.432 -0.7058 -0.0075 -0.1926 18467TIP3 OH210023 9.951 1.034 2.473 -0.1609 0.2388 -0.2620 18467TIP3 H110024 9.893 0.990 2.535 -0.9942 -0.0185 -1.1905 18467TIP3 H210025 9.899 1.108 2.440 0.9676 1.5595 0.7610 18468TIP3 OH210026 4.023 2.961 3.504 0.4174 -0.0674 -0.2995 18468TIP3 H110027 3.962 2.959 3.578 0.2717 -0.5639 -0.4340 18468TIP3 H210028 4.028 2.871 3.474 -2.0304 0.5003 -2.9116 18469TIP3 OH210029 8.832 9.887 20.102 0.0240 -0.3114 0.6127 18469TIP3 H110030 8.913 9.934 20.083 -0.7459 0.3324 -1.3445 18469TIP3 H210031 8.860 9.799 20.125 1.2515 -0.4070 -1.0964 18470TIP3 OH210032 9.111 2.301 2.879 -0.0451 -0.4462 0.7874 18470TIP3 H110033 9.024 2.332 2.852 0.8732 0.6064 -1.1129 18470TIP3 H210034 9.157 2.380 2.907 0.4014 -0.9743 1.6072 18471TIP3 OH210035 4.632 4.924 20.061 -0.4458 -0.3199 -0.2966 18471TIP3 H110036 4.557 4.981 20.046 0.2318 0.8305 0.5409 18471TIP3 H210037 4.669 4.909 19.974 0.7812 2.5296 -0.3549 18472TIP3 OH210038 6.192 9.144 22.493 0.4352 0.2613 -0.0115 18472TIP3 H110039 6.161 9.127 22.404 -0.7215 -0.7788 0.5610 18472TIP3 H210040 6.286 9.160 22.483 0.3734 -0.1431 -1.3820 18473TIP3 OH210041 6.729 0.289 20.909 -0.1208 -0.5770 0.3406 18473TIP3 H110042 6.766 0.311 20.824 -1.1282 1.3572 0.3450 18473TIP3 H210043 6.658 0.352 20.921 -0.3949 -1.1965 2.3542 18474TIP3 OH210044 4.116 3.072 20.232 0.2512 0.5512 0.5955 18474TIP3 H110045 4.119 3.091 20.139 -0.2260 -0.5907 0.3298 18474TIP3 H210046 4.207 3.079 20.261 1.2087 -3.3336 -0.8835 18475TIP3 OH210047 2.923 0.775 22.081 -0.1826 -0.0816 -0.2239 18475TIP3 H110048 2.969 0.766 21.998 0.5991 1.1235 0.0440 18475TIP3 H210049 2.918 0.686 22.117 -0.2101 -0.5556 -1.3814 18476TIP3 OH210050 2.728 9.136 0.349 0.5054 -0.2880 0.1756 18476TIP3 H110051 2.681 9.084 0.414 0.6856 0.9154 1.3188 18476TIP3 H210052 2.723 9.226 0.383 -0.4139 0.5911 -2.0620 18477TIP3 OH210053 6.340 5.281 3.176 0.3870 0.1128 -0.1667 18477TIP3 H110054 6.272 5.238 3.227 0.3461 0.5234 0.1316 18477TIP3 H210055 6.356 5.222 3.102 0.5957 -0.5895 0.4233 18478TIP3 OH210056 7.514 8.745 0.192 0.0042 -0.1727 0.2620 18478TIP3 H110057 7.529 8.813 0.258 -0.5427 0.5603 -0.3515 18478TIP3 H210058 7.442 8.779 0.139 -0.6492 -1.4858 0.2761 18479TIP3 OH210059 5.296 9.653 22.308 0.9378 0.1692 0.2062 18479TIP3 H110060 5.256 9.592 22.246 0.5511 2.8879 -2.4800 18479TIP3 H210061 5.223 9.707 22.340 1.4527 0.1956 1.4017 18480TIP3 OH210062 1.933 0.033 19.350 -0.5284 -0.1687 -0.6554 18480TIP3 H110063 1.935 0.122 19.385 -0.5304 -0.6359 0.5965 18480TIP3 H210064 1.845 0.001 19.371 0.1047 -1.1260 0.7090 18481TIP3 OH210065 1.413 3.503 18.528 0.0119 -0.1953 -0.7981 18481TIP3 H110066 1.375 3.584 18.561 -0.3997 -0.4050 -0.7495 18481TIP3 H210067 1.360 3.480 18.452 0.9776 0.3054 -1.6498 18482TIP3 OH210068 3.584 2.015 20.140 0.4758 -0.3640 0.0900 18482TIP3 H110069 3.521 2.021 20.212 0.6538 -0.3401 0.2454 18482TIP3 H210070 3.618 2.104 20.131 2.2679 -0.8076 1.6271 18483TIP3 OH210071 4.458 10.370 20.171 0.0880 -0.1243 -0.1996 18483TIP3 H110072 4.373 10.360 20.215 -0.7159 0.3343 -1.5722 18483TIP3 H210073 4.435 10.379 20.078 1.3973 2.9763 -0.3332 18484TIP3 OH210074 10.117 0.215 0.748 -0.0602 -0.4355 0.2733 18484TIP3 H110075 10.192 0.218 0.808 0.3304 -0.3192 -0.2197 18484TIP3 H210076 10.073 0.132 0.769 0.6042 -0.8369 0.0912 18485TIP3 OH210077 0.122 7.782 0.393 0.7225 -0.1804 0.5414 18485TIP3 H110078 0.151 7.764 0.304 0.3517 1.9008 -0.0735 18485TIP3 H210079 0.068 7.706 0.418 1.3930 -1.0933 -0.7275 18486TIP3 OH210080 1.429 7.763 21.819 0.5390 0.4874 0.2535 18486TIP3 H110081 1.405 7.838 21.765 0.7592 1.0268 0.8941 18486TIP3 H210082 1.485 7.710 21.763 -0.2872 0.3768 -0.4831 18487TIP3 OH210083 1.188 6.810 2.938 -0.2726 -0.6761 0.5873 18487TIP3 H110084 1.224 6.765 2.862 0.2854 -0.0217 0.4527 18487TIP3 H210085 1.117 6.754 2.968 0.2334 -1.5053 0.2666 18488TIP3 OH210086 4.686 8.616 2.928 0.6221 -0.1141 -0.3754 18488TIP3 H110087 4.776 8.609 2.960 0.8400 -1.8742 -1.2637 18488TIP3 H210088 4.691 8.683 2.859 0.7951 1.2894 0.9289 18489TIP3 OH210089 3.130 1.385 3.566 -0.5753 -0.6233 0.0704 18489TIP3 H110090 3.150 1.310 3.509 -2.5472 0.1153 -1.7202 18489TIP3 H210091 3.076 1.348 3.636 0.3425 -1.2275 0.4835 18490TIP3 OH210092 4.695 7.391 3.246 0.1017 -0.0693 -0.2661 18490TIP3 H110093 4.711 7.485 3.240 0.8679 0.1237 2.8848 18490TIP3 H210094 4.622 7.375 3.186 -1.6158 3.0043 0.7654 18491TIP3 OH210095 2.966 7.666 3.062 0.7988 -0.4562 -0.4159 18491TIP3 H110096 3.053 7.630 3.046 0.6930 -0.5103 -0.8828 18491TIP3 H210097 2.927 7.675 2.975 -0.0485 -1.3916 -0.1517 18492TIP3 OH210098 1.117 9.276 20.865 0.3035 0.2559 0.0838 18492TIP3 H110099 1.041 9.222 20.845 1.4877 -0.9676 -1.4156 18492TIP3 H210100 1.173 9.268 20.787 1.4211 2.0811 0.6377 18493TIP3 OH210101 0.309 6.128 19.302 -0.0280 -0.3879 0.0038 18493TIP3 H110102 0.381 6.153 19.360 0.9021 -0.4314 -1.1034 18493TIP3 H210103 0.352 6.105 19.220 -1.1597 -2.1251 -0.1441 18494TIP3 OH210104 4.343 2.920 3.252 -0.2034 -0.4092 0.4500 18494TIP3 H110105 4.327 2.829 3.229 -0.0695 -0.3127 -0.0459 18494TIP3 H210106 4.437 2.932 3.238 -0.3010 -0.0725 0.0522 18495TIP3 OH210107 1.794 11.095 21.765 -0.1174 0.2098 -0.6971 18495TIP3 H110108 1.874 11.115 21.717 1.1324 -0.7568 0.9106 18495TIP3 H210109 1.811 11.012 21.808 -1.8795 0.1369 -0.0458 18496TIP3 OH210110 10.269 7.687 18.635 -0.1805 -0.1998 0.0052 18496TIP3 H110111 10.273 7.650 18.546 -0.2932 -2.8939 1.0102 18496TIP3 H210112 10.176 7.706 18.648 -0.4608 -1.5798 0.1632 18497TIP3 OH210113 10.623 1.218 3.061 0.1157 0.2458 -0.3979 18497TIP3 H110114 10.675 1.224 2.982 1.1063 0.0163 0.2181 18497TIP3 H210115 10.538 1.184 3.032 0.8113 -0.8486 -1.2131 18498TIP3 OH210116 11.034 9.302 20.521 -0.0284 0.7857 0.3617 18498TIP3 H110117 10.969 9.372 20.530 -0.1178 0.6904 0.4422 18498TIP3 H210118 11.108 9.344 20.476 -0.2367 0.8323 0.0663 18499TIP3 OH210119 3.894 1.884 2.186 0.2173 0.1800 -1.2453 18499TIP3 H110120 3.973 1.904 2.136 0.9283 -0.3267 -0.3494 18499TIP3 H210121 3.921 1.818 2.249 -0.2536 1.9749 0.9359 18500TIP3 OH210122 3.120 7.756 22.175 0.1176 0.3516 0.1346 18500TIP3 H110123 3.037 7.745 22.128 0.2652 0.3999 -0.1418 18500TIP3 H210124 3.098 7.809 22.251 0.1701 1.6432 -0.7248 18501TIP3 OH210125 8.877 7.310 19.503 0.5416 -0.3813 -0.1364 18501TIP3 H110126 8.872 7.331 19.596 -1.6690 1.2386 -0.5321 18501TIP3 H210127 8.797 7.260 19.485 -0.4940 1.6563 -1.6168 18502TIP3 OH210128 2.280 2.302 21.163 0.7696 0.2091 0.1628 18502TIP3 H110129 2.327 2.385 21.163 -0.0583 0.6941 1.2017 18502TIP3 H210130 2.240 2.297 21.249 -2.4051 0.5687 -1.1584 18503TIP3 OH210131 7.459 8.491 1.649 0.2450 -0.2232 0.4086 18503TIP3 H110132 7.380 8.540 1.625 -0.1420 -1.1043 -0.1458 18503TIP3 H210133 7.448 8.406 1.609 0.4859 -1.1062 2.1049 18504TIP3 OH210134 7.821 5.592 19.393 0.2123 0.0519 -0.2626 18504TIP3 H110135 7.859 5.679 19.399 0.9133 -0.3309 1.1777 18504TIP3 H210136 7.733 5.601 19.429 -0.8318 0.7313 -2.7325 18505TIP3 OH210137 2.104 10.913 2.475 0.1267 0.0987 0.1029 18505TIP3 H110138 2.011 10.929 2.491 0.0046 -1.0071 0.5486 18505TIP3 H210139 2.130 10.986 2.418 -1.1275 0.1533 -0.4483 18506TIP3 OH210140 9.147 4.275 1.039 -0.6399 0.1053 0.5345 18506TIP3 H110141 9.222 4.218 1.057 -1.9577 -1.1164 2.5564 18506TIP3 H210142 9.091 4.224 0.981 -0.8675 0.1662 0.6984 18507TIP3 OH210143 11.371 3.038 19.689 0.4468 -0.6741 0.5000 18507TIP3 H110144 11.288 3.005 19.655 -1.0915 1.1682 2.1723 18507TIP3 H210145 11.363 3.029 19.784 0.4568 3.0416 0.9915 18508TIP3 OH210146 2.191 0.135 21.735 -0.1420 0.0064 -0.2995 18508TIP3 H110147 2.197 0.097 21.823 -3.4669 1.4974 0.7495 18508TIP3 H210148 2.254 0.207 21.735 0.4032 -0.4484 0.5935 18509TIP3 OH210149 6.780 3.447 21.152 -0.4577 0.3995 0.1962 18509TIP3 H110150 6.799 3.538 21.171 -0.5175 0.5297 -0.3422 18509TIP3 H210151 6.698 3.449 21.102 -0.6323 0.0269 0.4629 18510TIP3 OH210152 1.807 0.170 0.636 -0.5299 0.2602 -0.6859 18510TIP3 H110153 1.855 0.110 0.579 -0.2649 0.9637 -1.2147 18510TIP3 H210154 1.730 0.197 0.585 0.2670 1.7399 -1.1803 18511TIP3 OH210155 2.507 10.833 19.165 0.5648 -0.9513 0.1353 18511TIP3 H110156 2.427 10.789 19.137 0.1746 -1.3058 1.6774 18511TIP3 H210157 2.567 10.762 19.190 -0.1845 -0.7097 2.9533 18512TIP3 OH210158 2.351 8.955 2.718 -0.3877 0.2798 -0.1921 18512TIP3 H110159 2.297 8.880 2.742 -0.4514 0.2520 -0.4260 18512TIP3 H210160 2.401 8.925 2.642 -1.8001 1.0973 -1.4941 18513TIP3 OH210161 10.506 10.035 3.261 0.6737 0.0142 0.2594 18513TIP3 H110162 10.548 10.121 3.261 0.4788 0.1114 0.6054 18513TIP3 H210163 10.414 10.054 3.276 0.0929 -0.0164 -2.6776 18514TIP3 OH210164 9.850 11.304 2.880 0.5847 -0.1338 0.1042 18514TIP3 H110165 9.941 11.277 2.884 0.7747 -0.2590 -2.9178 18514TIP3 H210166 9.853 11.400 2.888 0.9669 -0.1443 0.0799 18515TIP3 OH210167 6.796 9.082 22.006 0.4002 0.1621 -0.1118 18515TIP3 H110168 6.847 9.028 21.947 0.8751 -0.9573 1.2751 18515TIP3 H210169 6.706 9.051 21.996 0.1938 1.0451 -1.3533 18516TIP3 OH210170 0.015 8.223 2.036 -0.5662 0.0606 -0.1167 18516TIP3 H110171 0.107 8.204 2.018 -0.1381 0.6912 1.2517 18516TIP3 H210172 -0.029 8.138 2.027 0.5107 -0.6900 1.2630 18517TIP3 OH210173 10.124 8.560 0.786 0.0537 0.3715 0.1950 18517TIP3 H110174 10.189 8.514 0.732 -0.3354 0.0659 -0.0221 18517TIP3 H210175 10.140 8.527 0.875 -0.2007 -0.1705 0.0467 18518TIP3 OH210176 10.499 1.122 20.834 -0.4857 0.5454 -0.4029 18518TIP3 H110177 10.502 1.165 20.919 0.8730 0.7839 -0.5446 18518TIP3 H210178 10.476 1.191 20.772 -1.9533 0.2696 -0.1800 18519TIP3 OH210179 9.682 7.182 2.147 -0.1209 -0.5296 -0.2679 18519TIP3 H110180 9.732 7.255 2.183 -1.1513 0.8038 -1.4518 18519TIP3 H210181 9.749 7.120 2.116 0.7769 0.3369 -0.1060 18520TIP3 OH210182 8.635 8.211 20.748 -0.2262 0.1946 -0.0480 18520TIP3 H110183 8.575 8.150 20.790 1.2044 -0.1120 1.6577 18520TIP3 H210184 8.643 8.179 20.658 -3.0158 0.6052 -0.5330 18521TIP3 OH210185 0.246 7.600 20.980 -0.4044 -0.2225 0.3379 18521TIP3 H110186 0.313 7.655 20.940 0.3068 -0.9234 0.5580 18521TIP3 H210187 0.163 7.641 20.953 0.0948 0.4344 -0.2414 18522TIP3 OH210188 0.125 0.257 19.032 0.2200 -0.0675 -0.3544 18522TIP3 H110189 0.081 0.250 18.948 -2.0354 -1.7701 0.8772 18522TIP3 H210190 0.205 0.205 19.022 -0.6516 -1.3048 -1.0745 18523TIP3 OH210191 11.186 7.149 2.766 -0.3821 0.2931 0.1219 18523TIP3 H110192 11.206 7.096 2.843 -1.2601 0.1939 0.2974 18523TIP3 H210193 11.094 7.129 2.747 -0.2350 0.4653 -0.8340 18524TIP3 OH210194 10.035 8.784 2.787 -0.1396 0.2193 0.0053 18524TIP3 H110195 9.953 8.808 2.828 0.9910 2.0343 1.3593 18524TIP3 H210196 10.019 8.793 2.693 -1.2341 1.4356 0.2863 18525TIP3 OH210197 4.810 5.128 3.713 0.2036 -0.6747 0.1294 18525TIP3 H110198 4.818 5.081 3.795 0.1061 -0.9838 -0.0384 18525TIP3 H210199 4.754 5.203 3.733 0.0825 -0.8149 0.3136 18526TIP3 OH210200 10.425 4.174 22.539 -0.3058 -0.0327 -0.1247 18526TIP3 H110201 10.495 4.229 22.504 0.2726 -0.9639 -0.4887 18526TIP3 H210202 10.381 4.140 22.461 0.1630 -1.0912 0.0546 18527TIP3 OH210203 7.414 10.778 22.264 0.3364 -0.6122 -0.4126 18527TIP3 H110204 7.437 10.831 22.341 1.3552 -1.0340 -0.4056 18527TIP3 H210205 7.490 10.788 22.205 0.9150 -2.6813 -0.0809 18528TIP3 OH210206 5.711 7.206 19.881 0.2023 0.2537 -0.7227 18528TIP3 H110207 5.687 7.155 19.958 2.1056 0.8223 0.3011 18528TIP3 H210208 5.705 7.144 19.808 0.5876 -0.9130 0.2089 18529TIP3 OH210209 1.604 0.419 0.903 -0.1031 0.2402 0.5829 18529TIP3 H110210 1.530 0.396 0.958 -0.1025 -0.2372 0.3923 18529TIP3 H210211 1.565 0.453 0.823 -0.2602 -2.8888 -0.8305 18530TIP3 OH210212 10.314 10.358 4.053 -0.0604 0.4290 -0.1017 18530TIP3 H110213 10.270 10.443 4.065 0.3057 0.5937 0.1011 18530TIP3 H210214 10.306 10.315 4.138 0.0454 0.3982 -0.1074 18531TIP3 OH210215 4.605 8.914 21.399 0.2142 -0.0504 0.7928 18531TIP3 H110216 4.595 8.885 21.308 -0.2506 0.2681 0.7386 18531TIP3 H210217 4.547 8.990 21.407 1.0584 0.5957 1.0574 18532TIP3 OH210218 7.237 5.221 19.186 -0.2067 -0.1808 0.0063 18532TIP3 H110219 7.147 5.200 19.162 0.2551 -1.3885 -0.7569 18532TIP3 H210220 7.230 5.263 19.271 -1.3847 -1.6482 0.6760 18533TIP3 OH210221 0.438 3.631 18.789 -0.0914 0.3781 -0.3677 18533TIP3 H110222 0.425 3.553 18.735 -0.3756 1.8401 -2.5585 18533TIP3 H210223 0.349 3.658 18.813 -0.4595 2.3637 -3.3291 18534TIP3 OH210224 8.441 6.048 0.346 -0.4615 -0.1681 -0.2952 18534TIP3 H110225 8.372 6.093 0.296 -0.0222 1.2451 0.3042 18534TIP3 H210226 8.441 5.959 0.312 -3.1092 -0.4470 0.2066 18535TIP3 OH210227 11.333 7.114 3.351 -0.1483 0.0090 0.1710 18535TIP3 H110228 11.306 7.024 3.334 1.5503 -0.2025 -1.8044 18535TIP3 H210229 11.255 7.157 3.385 -1.6373 -1.6257 -1.0171 18536TIP3 OH210230 3.671 1.851 1.884 -0.3464 -0.4886 -0.0805 18536TIP3 H110231 3.597 1.877 1.829 -0.0627 0.6775 0.0585 18536TIP3 H210232 3.656 1.897 1.967 0.7555 0.1148 -0.2004 18537TIP3 OH210233 6.071 0.247 0.715 -0.3714 -0.2028 0.1018 18537TIP3 H110234 6.041 0.156 0.723 -1.4706 0.0917 -0.3788 18537TIP3 H210235 6.113 0.250 0.629 -3.0273 0.4079 -1.2705 18538TIP3 OH210236 4.836 2.996 19.369 0.0482 -0.6932 0.3569 18538TIP3 H110237 4.741 2.998 19.377 0.0571 -0.7655 0.4830 18538TIP3 H210238 4.854 3.039 19.286 -0.0552 -0.1195 0.6264 18539TIP3 OH210239 4.163 3.469 2.155 -0.0053 0.1706 -0.2938 18539TIP3 H110240 4.131 3.511 2.075 -1.3417 -1.3499 -0.6047 18539TIP3 H210241 4.088 3.419 2.187 -0.3336 2.4770 3.1879 18540TIP3 OH210242 1.594 6.000 18.688 0.4836 -0.2033 0.1108 18540TIP3 H110243 1.509 6.043 18.684 -0.1240 -1.3490 0.4066 18540TIP3 H210244 1.648 6.059 18.740 -0.1311 0.5113 -0.0440 18541TIP3 OH210245 3.150 0.944 19.088 0.1537 -0.6813 -0.0511 18541TIP3 H110246 3.127 0.853 19.070 -0.8398 -0.2897 -0.9445 18541TIP3 H210247 3.127 0.990 19.007 -2.7122 0.9051 1.5207 18542TIP3 OH210248 11.478 9.940 1.916 0.7255 0.4837 -0.2277 18542TIP3 H110249 11.483 9.955 1.822 1.1401 1.7853 -0.0249 18542TIP3 H210250 11.559 9.979 1.951 -0.4188 1.9687 0.8868 18543TIP3 OH210251 11.092 10.048 22.054 -0.0536 -0.7094 0.7305 18543TIP3 H110252 10.997 10.047 22.051 -0.0421 -0.5653 0.2274 18543TIP3 H210253 11.117 9.956 22.062 -0.2800 -0.6330 3.0184 18544TIP3 OH210254 4.097 0.914 20.589 -0.3233 -0.2728 0.5957 18544TIP3 H110255 4.124 0.983 20.528 -1.6361 0.1241 0.4166 18544TIP3 H210256 4.176 0.864 20.606 0.0970 -0.4337 -1.4995 18545TIP3 OH210257 5.792 9.237 19.561 0.2319 -0.3790 0.0440 18545TIP3 H110258 5.811 9.320 19.606 -0.9671 0.5537 -1.0854 18545TIP3 H210259 5.863 9.228 19.497 0.3259 -0.2029 0.1210 18546TIP3 OH210260 8.042 0.599 2.778 0.5142 -0.3285 0.4678 18546TIP3 H110261 7.955 0.612 2.740 -0.0375 -0.7161 1.5471 18546TIP3 H210262 8.091 0.551 2.711 0.8343 2.3149 -1.3309 18547TIP3 OH210263 4.151 6.166 2.702 0.4808 0.3928 -0.1148 18547TIP3 H110264 4.078 6.221 2.674 0.1029 -0.0653 -0.0420 18547TIP3 H210265 4.178 6.204 2.785 0.9831 1.1742 -0.6182 18548TIP3 OH210266 4.860 9.044 19.733 -0.0408 0.6275 -0.1907 18548TIP3 H110267 4.919 9.064 19.806 -0.1431 0.1725 0.0139 18548TIP3 H210268 4.898 8.966 19.692 -0.2687 0.5829 -0.3169 18549TIP3 OH210269 2.588 2.261 1.355 -0.0245 0.5131 -0.2696 18549TIP3 H110270 2.526 2.241 1.425 -1.0175 1.9640 -0.6985 18549TIP3 H210271 2.625 2.346 1.379 0.4619 0.4966 -0.9354 18550TIP3 OH210272 6.063 3.528 1.516 0.4543 -0.2235 -0.3158 18550TIP3 H110273 5.996 3.520 1.448 0.1317 -0.9158 0.0813 18550TIP3 H210274 6.146 3.519 1.468 0.2652 0.4403 -0.7786 18551TIP3 OH210275 2.219 3.116 20.461 -0.0797 -0.0360 0.2096 18551TIP3 H110276 2.270 3.103 20.381 0.2117 -1.1016 0.5559 18551TIP3 H210277 2.282 3.151 20.525 -0.1469 0.1363 0.1810 18552TIP3 OH210278 2.883 8.775 2.850 -0.3969 0.6986 0.0214 18552TIP3 H110279 2.968 8.783 2.808 0.7843 1.0752 2.3492 18552TIP3 H210280 2.844 8.862 2.842 0.6704 1.3331 1.3648 18553TIP3 OH210281 8.523 5.624 19.502 0.1275 0.6180 0.4556 18553TIP3 H110282 8.606 5.647 19.462 -0.4470 -2.2237 -2.8550 18553TIP3 H210283 8.528 5.530 19.516 -2.1437 0.5288 1.1434 18554TIP3 OH210284 9.299 3.308 3.142 -0.1383 0.5824 -0.2295 18554TIP3 H110285 9.313 3.403 3.137 -0.6037 0.6466 -0.3967 18554TIP3 H210286 9.372 3.271 3.094 1.4520 0.7333 1.9142 18555TIP3 OH210287 5.511 9.819 0.384 0.6531 -0.2152 -0.2969 18555TIP3 H110288 5.546 9.802 0.296 1.7681 -0.2760 0.1377 18555TIP3 H210289 5.441 9.755 0.395 -1.1670 1.3396 -2.0456 18556TIP3 OH210290 6.305 10.349 21.126 0.0534 0.0027 0.1772 18556TIP3 H110291 6.228 10.311 21.083 -0.0572 2.1457 -1.6996 18556TIP3 H210292 6.294 10.444 21.116 2.8813 0.3936 -0.0654 18557TIP3 OH210293 4.501 8.075 21.233 -0.3163 0.1465 -0.0455 18557TIP3 H110294 4.419 8.122 21.218 -1.0805 -0.8785 0.7273 18557TIP3 H210295 4.552 8.133 21.290 -0.5132 0.7867 -0.5124 18558TIP3 OH210296 0.164 9.022 20.905 -0.2758 -0.1349 0.0838 18558TIP3 H110297 0.076 9.057 20.919 0.3478 0.6011 2.6799 18558TIP3 H210298 0.175 8.955 20.972 1.0105 -0.5432 -0.4934 18559TIP3 OH210299 6.791 2.948 0.549 0.3181 0.6516 0.2046 18559TIP3 H110300 6.705 2.943 0.507 -0.2055 2.0103 1.0208 18559TIP3 H210301 6.775 2.921 0.640 0.6225 1.4653 0.5094 18560TIP3 OH210302 4.756 7.643 21.086 0.1599 0.2452 0.7352 18560TIP3 H110303 4.752 7.737 21.066 0.0482 -0.0815 -0.9112 18560TIP3 H210304 4.679 7.606 21.042 0.4055 -0.6764 1.0615 18561TIP3 OH210305 3.470 4.601 3.135 0.1299 -0.5089 0.3903 18561TIP3 H110306 3.479 4.506 3.130 -1.8564 -0.8753 2.1124 18561TIP3 H210307 3.395 4.621 3.077 -0.4095 -0.2203 1.1680 18562TIP3 OH210308 0.091 0.588 19.817 -0.2918 -0.2318 0.4367 18562TIP3 H110309 0.166 0.541 19.780 0.7952 0.0391 2.2033 18562TIP3 H210310 0.063 0.647 19.746 2.6266 1.3112 0.4378 18563TIP3 OH210311 3.882 0.931 3.340 0.7434 0.2056 -0.5225 18563TIP3 H110312 3.934 0.863 3.383 0.3028 -0.2512 -0.6973 18563TIP3 H210313 3.927 1.013 3.362 0.2851 0.0410 1.1867 18564TIP3 OH210314 11.410 2.869 2.548 0.7924 0.3415 -0.5402 18564TIP3 H110315 11.439 2.894 2.636 -1.5542 -1.3329 0.8286 18564TIP3 H210316 11.349 2.938 2.523 -1.9321 -1.2662 1.1553 18565TIP3 OH210317 1.931 2.977 21.302 -0.7616 -0.3456 0.2351 18565TIP3 H110318 1.950 3.000 21.211 0.4610 0.4990 0.6653 18565TIP3 H210319 1.896 2.888 21.298 -0.5054 -0.4095 -1.0360 18566TIP3 OH210320 6.601 4.511 2.553 -0.4822 -0.3731 -0.1989 18566TIP3 H110321 6.683 4.472 2.582 -1.1283 -0.6965 1.2728 18566TIP3 H210322 6.606 4.603 2.581 -0.0396 -0.0251 -1.3781 18567TIP3 OH210323 3.947 0.292 19.579 -0.3206 -0.2127 0.5580 18567TIP3 H110324 3.853 0.297 19.558 -0.4229 2.6413 1.3929 18567TIP3 H210325 3.969 0.378 19.612 2.6924 -0.7549 0.2109 18568TIP3 OH210326 6.223 4.998 19.783 0.0238 0.0371 -0.6913 18568TIP3 H110327 6.282 4.934 19.743 1.1664 -1.5046 3.0458 18568TIP3 H210328 6.173 4.948 19.848 0.8523 2.7409 2.3070 18569TIP3 OH210329 7.374 4.975 21.211 -0.3248 -0.3613 0.0294 18569TIP3 H110330 7.292 4.931 21.233 0.5781 -1.4554 1.3838 18569TIP3 H210331 7.409 5.004 21.295 0.7977 -0.1183 -0.4991 18570TIP3 OH210332 3.393 5.772 2.509 -0.3309 0.5782 0.7676 18570TIP3 H110333 3.349 5.740 2.429 2.8634 2.5580 -2.0673 18570TIP3 H210334 3.347 5.853 2.530 -0.0057 1.0588 -0.3059 18571TIP3 OH210335 2.480 1.441 1.660 0.4067 -0.8064 0.1171 18571TIP3 H110336 2.385 1.430 1.650 0.2996 -0.6348 0.9099 18571TIP3 H210337 2.492 1.534 1.675 0.5211 -1.0455 1.7567 18572TIP3 OH210338 6.587 1.389 2.115 -0.5389 0.0900 -0.2590 18572TIP3 H110339 6.641 1.464 2.140 -0.3122 -0.1663 0.0190 18572TIP3 H210340 6.560 1.349 2.198 -2.3470 1.0427 -0.3233 18573TIP3 OH210341 11.267 3.552 2.861 -0.0134 -0.3669 -0.6123 18573TIP3 H110342 11.214 3.572 2.784 -0.0922 -1.1730 -0.7744 18573TIP3 H210343 11.206 3.511 2.922 0.0760 0.1605 -0.1670 18574TIP3 OH210344 5.308 3.999 20.451 -0.3645 0.0999 0.1935 18574TIP3 H110345 5.229 4.021 20.402 1.3231 1.4156 -2.1121 18574TIP3 H210346 5.326 3.907 20.429 0.9672 0.9541 -2.7595 18575TIP3 OH210347 2.165 3.177 3.450 0.1746 0.1226 -0.3110 18575TIP3 H110348 2.121 3.202 3.369 -0.2476 -0.7174 -0.3506 18575TIP3 H210349 2.198 3.088 3.433 1.1683 0.4102 0.0063 18576TIP3 OH210350 2.747 3.525 19.593 0.3206 0.5210 -0.3176 18576TIP3 H110351 2.763 3.440 19.552 -0.4432 0.6773 -0.9621 18576TIP3 H210352 2.712 3.504 19.680 -0.4341 0.1589 -0.6972 18577TIP3 OH210353 10.566 2.454 20.311 -0.5642 -0.4940 0.3774 18577TIP3 H110354 10.471 2.446 20.304 -0.6179 -0.0851 0.6044 18577TIP3 H210355 10.597 2.364 20.320 -0.8506 -0.7052 -0.5955 18578TIP3 OH210356 8.747 7.560 1.466 -0.5510 0.0141 0.1392 18578TIP3 H110357 8.672 7.614 1.491 -0.2023 0.6290 -0.1304 18578TIP3 H210358 8.724 7.472 1.496 -1.0839 0.3264 0.6662 18579TIP3 OH210359 10.269 5.684 21.914 -0.3785 -0.1348 0.3184 18579TIP3 H110360 10.256 5.767 21.959 -0.8529 0.2706 -0.5301 18579TIP3 H210361 10.186 5.668 21.869 -0.4151 -1.2497 0.7580 18580TIP3 OH210362 9.814 9.457 20.948 -0.4933 -0.3538 -0.3409 18580TIP3 H110363 9.830 9.436 20.856 0.8862 0.0720 -0.2285 18580TIP3 H210364 9.813 9.553 20.950 2.6663 -0.2467 0.5102 18581TIP3 OH210365 5.379 4.647 2.362 -0.1338 0.4062 -0.0510 18581TIP3 H110366 5.445 4.578 2.372 0.0843 0.6705 0.3696 18581TIP3 H210367 5.426 4.727 2.382 -0.3431 0.6988 -0.7127 18582TIP3 OH210368 9.197 2.964 22.066 0.2685 -0.0400 -0.3017 18582TIP3 H110369 9.170 2.928 22.151 0.5839 -2.9571 -1.3267 18582TIP3 H210370 9.292 2.957 22.066 0.2246 -0.7127 -1.1478 18583TIP3 OH210371 1.999 11.320 1.048 0.1866 -0.6947 0.0647 18583TIP3 H110372 2.065 11.389 1.050 -0.9019 0.3831 0.8763 18583TIP3 H210373 1.965 11.321 0.959 0.4907 -0.4776 -0.0488 18584TIP3 OH210374 5.829 9.663 21.709 -0.0940 -0.0389 0.3538 18584TIP3 H110375 5.847 9.752 21.679 -1.5413 0.0711 -0.2460 18584TIP3 H210376 5.746 9.669 21.756 0.1551 -0.9512 0.9373 18585TIP3 OH210377 5.662 5.380 0.408 -0.0158 0.5151 -0.5592 18585TIP3 H110378 5.713 5.457 0.434 1.1828 0.0350 -1.3817 18585TIP3 H210379 5.571 5.406 0.420 0.3539 2.1433 -1.0280 18586TIP3 OH210380 10.374 3.798 21.927 -0.3069 0.0705 -0.4282 18586TIP3 H110381 10.382 3.715 21.973 -1.0191 0.0524 -0.3122 18586TIP3 H210382 10.330 3.776 21.845 -0.7360 0.3602 -0.2838 18587TIP3 OH210383 2.266 4.243 19.531 0.0793 -0.1659 -0.7164 18587TIP3 H110384 2.209 4.314 19.503 0.7784 0.1261 -1.4707 18587TIP3 H210385 2.215 4.193 19.595 -1.3118 -0.4079 -1.9829 18588TIP3 OH210386 5.778 4.618 21.485 0.2024 0.0508 -0.4108 18588TIP3 H110387 5.766 4.614 21.390 1.5080 -1.0279 -0.5779 18588TIP3 H210388 5.690 4.619 21.521 -0.3626 -1.6625 -1.6005 18589TIP3 OH210389 0.908 7.491 22.016 -0.0179 0.1879 0.1018 18589TIP3 H110390 0.962 7.496 22.095 -1.6029 1.0684 1.1868 18589TIP3 H210391 0.830 7.541 22.038 -1.6352 -1.6820 -1.1093 18590TIP3 OH210392 11.040 2.422 19.598 -0.5388 -0.4949 0.5236 18590TIP3 H110393 11.060 2.377 19.517 -1.8410 0.8600 -0.6117 18590TIP3 H210394 10.947 2.405 19.613 -1.7795 3.4543 -1.2214 18591TIP3 OH210395 2.270 0.035 0.472 -0.0751 -0.0548 0.0893 18591TIP3 H110396 2.302 0.067 0.388 -0.3645 -0.0557 -0.0247 18591TIP3 H210397 2.262 -0.060 0.459 0.0797 -0.0794 0.1842 18592TIP3 OH210398 2.644 11.500 20.605 0.2993 0.0637 0.3420 18592TIP3 H110399 2.739 11.482 20.606 0.4369 0.7781 0.7046 18592TIP3 H210400 2.604 11.413 20.608 0.9317 -0.3177 -1.3842 18593TIP3 OH210401 7.512 3.114 3.016 -0.3441 0.3194 0.3630 18593TIP3 H110402 7.449 3.124 2.946 -1.3282 0.1321 1.1979 18593TIP3 H210403 7.524 3.019 3.026 1.9305 0.3317 -1.3700 18594TIP3 OH210404 7.344 0.240 21.057 0.6777 0.2710 0.5278 18594TIP3 H110405 7.281 0.312 21.048 -0.2921 -0.7908 -1.8987 18594TIP3 H210406 7.429 0.282 21.043 0.1278 0.9644 -0.9436 18595TIP3 OH210407 2.613 0.903 1.750 -0.2860 -0.2202 0.3331 18595TIP3 H110408 2.553 0.831 1.732 -1.5880 1.0211 -0.5362 18595TIP3 H210409 2.556 0.974 1.781 0.7832 0.8401 -0.0674 18596TIP3 OH210410 8.782 8.368 20.497 -0.6310 -0.0243 0.2925 18596TIP3 H110411 8.824 8.292 20.536 -0.0568 0.4309 0.5665 18596TIP3 H210412 8.706 8.332 20.451 -1.3083 -0.5687 1.7829 18597TIP3 OH210413 4.649 0.920 0.083 -0.1199 -0.0080 -0.0259 18597TIP3 H110414 4.624 0.926 0.175 -0.0062 -1.1150 0.0905 18597TIP3 H210415 4.569 0.891 0.039 0.3848 -1.6283 0.0604 18598TIP3 OH210416 4.377 1.556 2.416 0.0239 -0.3192 0.0133 18598TIP3 H110417 4.445 1.521 2.474 0.4881 0.0280 -0.3213 18598TIP3 H210418 4.423 1.611 2.354 -0.5408 -0.2369 -0.3466 18599TIP3 OH210419 7.239 0.226 19.186 0.2088 0.8347 0.1256 18599TIP3 H110420 7.212 0.296 19.126 2.0421 1.5786 0.1039 18599TIP3 H210421 7.186 0.151 19.160 1.7573 0.7252 -3.3550 18600TIP3 OH210422 4.389 9.030 22.494 0.2629 -0.3704 0.4603 18600TIP3 H110423 4.318 8.990 22.443 -0.0153 1.8976 -1.0880 18600TIP3 H210424 4.469 9.008 22.447 0.0981 0.8740 -0.4649 18601TIP3 OH210425 2.976 1.629 1.553 -0.1088 0.4754 -0.4574 18601TIP3 H110426 2.939 1.665 1.472 1.1235 1.0025 -0.8114 18601TIP3 H210427 3.041 1.565 1.523 1.7032 2.0001 0.0290 18602TIP3 OH210428 8.301 3.042 0.420 -0.1043 -0.8791 0.2998 18602TIP3 H110429 8.362 3.109 0.451 -0.3844 0.9453 -2.6329 18602TIP3 H210430 8.348 2.999 0.349 -1.0746 -1.6096 0.0841 18603TIP3 OH210431 8.020 7.320 2.848 0.5230 -0.4798 -0.0933 18603TIP3 H110432 8.078 7.252 2.812 0.7513 -2.1361 3.0700 18603TIP3 H210433 7.934 7.279 2.851 -0.0406 0.5665 -1.0638 18604TIP3 OH210434 9.507 10.050 20.649 -0.7750 0.1094 0.3804 18604TIP3 H110435 9.587 9.998 20.655 -0.7532 0.0429 -0.4174 18604TIP3 H210436 9.516 10.100 20.568 -2.7190 -1.9167 -1.2269 18605TIP3 OH210437 0.597 2.499 18.469 -0.3310 -0.1823 -0.1653 18605TIP3 H110438 0.529 2.554 18.505 -1.6898 -2.2159 0.5291 18605TIP3 H210439 0.670 2.559 18.450 -1.7106 1.7855 0.5402 18606TIP3 OH210440 5.076 11.320 1.972 -0.1740 0.3544 -0.2265 18606TIP3 H110441 5.093 11.323 1.878 -1.7660 1.8056 -0.5150 18606TIP3 H210442 5.153 11.363 2.011 -0.6894 2.1959 -1.0992 18607TIP3 OH210443 5.981 7.163 20.568 0.6073 0.5615 -0.0613 18607TIP3 H110444 5.907 7.116 20.528 1.7557 -0.5852 -0.9167 18607TIP3 H210445 5.979 7.136 20.660 -0.2590 0.8518 0.0200 18608TIP3 OH210446 6.332 0.133 1.704 -0.2468 0.0472 0.5202 18608TIP3 H110447 6.296 0.188 1.773 -0.3399 0.9063 -0.2037 18608TIP3 H210448 6.298 0.170 1.622 -2.0249 -2.2793 0.0572 18609TIP3 OH210449 10.906 7.858 0.684 -0.5359 0.4152 0.1713 18609TIP3 H110450 10.878 7.933 0.735 -1.6930 1.0885 -1.3725 18609TIP3 H210451 10.836 7.844 0.621 0.2000 -1.2335 -0.3503 18610TIP3 OH210452 7.529 9.482 3.039 0.3441 -0.3278 -0.2836 18610TIP3 H110453 7.577 9.523 2.967 0.6576 -0.9821 -0.4590 18610TIP3 H210454 7.595 9.429 3.084 0.3212 0.6666 0.9554 18611TIP3 OH210455 4.025 1.459 0.161 0.0430 0.4072 0.3067 18611TIP3 H110456 4.065 1.374 0.178 -0.5216 -0.2853 -1.6329 18611TIP3 H210457 4.078 1.521 0.212 0.3265 -1.0942 1.9215 18612TIP3 OH210458 7.194 1.197 0.253 -0.7270 0.0082 -0.0975 18612TIP3 H110459 7.209 1.256 0.178 -0.1838 1.4989 1.1209 18612TIP3 H210460 7.145 1.124 0.216 1.3982 -0.4191 -2.3942 18613TIP3 OH210461 7.820 6.893 2.069 -0.4138 0.7231 -0.1082 18613TIP3 H110462 7.764 6.971 2.065 -2.0805 -0.4165 0.0957 18613TIP3 H210463 7.858 6.896 2.157 -2.6608 -0.0809 0.9812 18614TIP3 OH210464 11.081 1.304 22.135 -0.3265 0.1495 -0.3376 18614TIP3 H110465 11.099 1.210 22.122 0.3285 0.4834 -2.1949 18614TIP3 H210466 11.165 1.341 22.162 -0.7020 0.1526 0.8886 18615TIP3 OH210467 8.489 3.633 2.990 0.0965 0.1333 -0.2591 18615TIP3 H110468 8.487 3.687 3.069 -0.5601 -0.6387 0.2708 18615TIP3 H210469 8.418 3.668 2.936 -1.4006 -1.1680 0.7754 18616TIP3 OH210470 6.690 0.379 19.861 -0.1288 -0.3052 0.2826 18616TIP3 H110471 6.598 0.356 19.878 0.3023 -2.5907 -0.2339 18616TIP3 H210472 6.714 0.435 19.935 -1.9765 0.5052 0.3250 18617TIP3 OH210473 4.142 3.434 1.122 -0.5495 0.2365 0.2777 18617TIP3 H110474 4.150 3.364 1.057 0.4763 -0.7608 1.4365 18617TIP3 H210475 4.073 3.491 1.087 -1.3925 -1.3209 -0.7096 18618TIP3 OH210476 10.332 4.658 20.197 0.0727 0.3978 -0.6474 18618TIP3 H110477 10.306 4.654 20.289 3.1138 -1.6598 0.2781 18618TIP3 H210478 10.300 4.577 20.159 2.6572 -1.0132 -0.0906 18619TIP3 OH210479 11.277 11.057 2.671 0.5176 0.9976 0.1955 18619TIP3 H110480 11.221 11.131 2.646 0.4903 0.6687 -0.7703 18619TIP3 H210481 11.225 10.980 2.650 0.6747 0.6992 0.8880 18620TIP3 OH210482 4.273 0.252 1.844 0.4267 -0.2168 -0.0556 18620TIP3 H110483 4.319 0.333 1.866 1.7449 -0.6751 -0.9729 18620TIP3 H210484 4.185 0.279 1.820 0.8724 0.9534 -0.4136 18621TIP3 OH210485 4.112 3.936 22.319 0.5549 -0.0688 -0.0487 18621TIP3 H110486 4.043 3.946 22.253 1.2357 0.6533 -0.6782 18621TIP3 H210487 4.082 3.989 22.393 0.3917 0.1788 -0.2896 18622TIP3 OH210488 4.133 10.557 3.014 0.0248 0.4162 0.1819 18622TIP3 H110489 4.067 10.549 3.082 -0.2018 1.6227 0.1284 18622TIP3 H210490 4.180 10.638 3.035 1.3871 -0.3222 0.1176 18623TIP3 OH210491 8.790 0.232 20.174 -0.3464 0.4133 0.0706 18623TIP3 H110492 8.844 0.208 20.099 0.3270 -0.3906 0.7805 18623TIP3 H210493 8.845 0.293 20.224 -1.2880 1.9730 -0.7113 18624TIP3 OH210494 2.177 9.923 1.029 0.3226 0.3185 0.2413 18624TIP3 H110495 2.172 9.863 0.955 -2.5560 0.2015 0.3949 18624TIP3 H210496 2.220 9.874 1.098 1.0465 -0.3495 -0.6707 18625TIP3 OH210497 0.152 2.886 20.616 -0.5460 -0.3947 -0.4709 18625TIP3 H110498 0.214 2.854 20.681 0.5433 -0.4769 -1.5071 18625TIP3 H210499 0.102 2.809 20.590 0.5724 -0.8640 -1.3533 18626TIP3 OH210500 2.406 10.940 1.107 -0.0772 -0.0047 -0.3510 18626TIP3 H110501 2.341 10.884 1.149 1.0768 -0.1492 1.3519 18626TIP3 H210502 2.360 10.979 1.033 -1.1816 -2.4907 -1.0743 18627TIP3 OH210503 6.942 4.030 0.909 -0.6252 0.6173 -0.1205 18627TIP3 H110504 6.848 4.015 0.904 -0.5021 -0.0262 -0.6980 18627TIP3 H210505 6.971 3.984 0.988 -0.6224 -0.1836 -0.5785 18628TIP3 OH210506 8.417 5.934 20.841 0.5382 -0.4375 -0.4948 18628TIP3 H110507 8.479 5.966 20.907 -0.4329 0.8220 -0.1459 18628TIP3 H210508 8.369 6.012 20.814 -0.0590 -1.1861 -1.6616 18629TIP3 OH210509 1.013 6.039 0.249 0.2252 0.5563 -0.0121 18629TIP3 H110510 0.962 6.119 0.237 -1.9123 -0.9046 -1.2164 18629TIP3 H210511 0.992 6.010 0.338 0.6269 1.0342 0.2481 18630TIP3 OH210512 6.199 7.582 2.461 0.0647 -0.2572 0.0010 18630TIP3 H110513 6.108 7.582 2.489 0.5965 -1.3913 1.9556 18630TIP3 H210514 6.241 7.649 2.515 0.3237 0.6616 -1.2813 18631TIP3 OH210515 6.401 7.309 3.073 -0.1402 -0.6103 0.2961 18631TIP3 H110516 6.349 7.359 3.011 0.3418 -1.6349 -0.9638 18631TIP3 H210517 6.398 7.219 3.041 3.3359 -0.5670 -0.5691 18632TIP3 OH210518 2.520 10.891 1.366 0.2716 0.6320 0.6907 18632TIP3 H110519 2.457 10.962 1.350 -0.7657 -0.7083 -1.6302 18632TIP3 H210520 2.465 10.816 1.387 1.1767 -0.2776 -0.1498 18633TIP3 OH210521 1.536 2.399 3.935 0.3981 0.4179 0.3392 18633TIP3 H110522 1.545 2.395 4.030 1.6184 -0.8421 0.2103 18633TIP3 H210523 1.614 2.446 3.905 0.5818 -0.1427 -0.0942 18634TIP3 OH210524 9.088 1.147 3.375 -0.5300 -1.0805 -0.4770 18634TIP3 H110525 9.025 1.086 3.413 -0.0022 -0.7976 0.9038 18634TIP3 H210526 9.034 1.214 3.332 -1.1791 -1.0108 0.4260 18635TIP3 OH210527 9.370 10.356 22.318 0.1120 -0.2029 0.2318 18635TIP3 H110528 9.284 10.342 22.279 -1.2019 2.4785 1.8273 18635TIP3 H210529 9.355 10.350 22.412 1.1458 2.3215 0.6457 18636TIP3 OH210530 6.748 8.126 2.173 -0.3676 -0.1039 0.0054 18636TIP3 H110531 6.779 8.174 2.250 -0.5937 -0.2412 0.1847 18636TIP3 H210532 6.762 8.034 2.194 -0.6245 -0.1522 -0.0294 18637TIP3 OH210533 10.056 9.314 2.150 0.5446 -0.7251 0.7254 18637TIP3 H110534 10.007 9.232 2.147 0.5989 -0.7330 -0.5818 18637TIP3 H210535 10.144 9.291 2.120 1.0652 -0.4904 1.9835 18638TIP3 OH210536 9.604 0.731 19.564 0.4024 -0.2800 0.2776 18638TIP3 H110537 9.684 0.779 19.541 -1.0745 2.9794 1.2430 18638TIP3 H210538 9.625 0.688 19.647 0.9198 1.4694 1.1157 18639TIP3 OH210539 2.138 9.003 2.432 -0.0312 -0.0727 0.0345 18639TIP3 H110540 2.141 9.054 2.513 -0.6819 0.6833 -0.3975 18639TIP3 H210541 2.229 8.987 2.409 0.1598 -0.2775 0.8944 18640TIP3 OH210542 9.515 9.181 0.281 -0.5030 -0.0344 0.4316 18640TIP3 H110543 9.553 9.236 0.350 1.1517 1.1030 -1.2971 18640TIP3 H210544 9.499 9.097 0.324 2.5089 -0.0686 1.7289 18641TIP3 OH210545 8.225 5.226 1.969 0.3199 -0.0276 0.0265 18641TIP3 H110546 8.161 5.298 1.964 -1.5954 -1.2642 3.2063 18641TIP3 H210547 8.182 5.153 1.925 0.4174 -0.3281 0.4282 18642TIP3 OH210548 4.470 9.297 22.553 0.0137 -0.4954 0.0500 18642TIP3 H110549 4.384 9.272 22.521 0.2659 0.4209 -1.4841 18642TIP3 H210550 4.531 9.258 22.490 0.6008 0.3649 0.0593 18643TIP3 OH210551 8.094 6.367 0.549 0.2490 -0.1703 -0.3639 18643TIP3 H110552 8.156 6.377 0.477 -1.7517 1.1618 -2.0108 18643TIP3 H210553 8.119 6.285 0.591 2.7729 0.0531 -1.2389 18644TIP3 OH210554 10.123 1.929 20.561 -0.1684 -0.0502 0.7823 18644TIP3 H110555 10.073 1.899 20.484 -0.5608 0.2819 0.9089 18644TIP3 H210556 10.103 1.865 20.629 -0.0882 -0.1513 0.7119 18645TIP3 OH210557 8.321 9.785 20.753 -0.6236 -0.0748 0.6145 18645TIP3 H110558 8.247 9.830 20.793 0.1472 1.4288 0.4253 18645TIP3 H210559 8.283 9.731 20.684 -1.4992 1.1718 0.0939 18646TIP3 OH210560 4.510 3.837 1.652 -0.5767 -0.1172 -0.1760 18646TIP3 H110561 4.539 3.747 1.640 -0.0531 0.3373 -3.2587 18646TIP3 H210562 4.501 3.848 1.747 -0.2604 -3.2444 0.3105 18647TIP3 OH210563 9.607 2.036 21.856 -0.2419 0.1058 0.2190 18647TIP3 H110564 9.645 1.957 21.817 1.9993 0.5448 1.3627 18647TIP3 H210565 9.540 2.004 21.916 -1.3591 -0.7416 -1.4138 18648TIP3 OH210566 10.075 0.453 21.822 0.3696 0.6573 0.1212 18648TIP3 H110567 10.069 0.437 21.916 -2.2652 0.5697 0.0197 18648TIP3 H210568 9.984 0.461 21.794 1.0923 0.5619 -2.4526 18649TIP3 OH210569 5.912 0.390 21.244 -0.6507 0.2258 0.3909 18649TIP3 H110570 5.988 0.392 21.186 0.0020 -1.0232 1.1577 18649TIP3 H210571 5.861 0.315 21.215 -1.3183 0.7236 0.2407 18650TIP3 OH210572 10.442 7.767 0.198 -0.2112 -0.1916 0.0963 18650TIP3 H110573 10.422 7.784 0.290 1.5199 0.9434 0.3083 18650TIP3 H210574 10.475 7.850 0.165 1.0977 -1.1066 -1.0099 18651TIP3 OH210575 0.707 4.270 2.362 0.1156 -0.4137 -0.0144 18651TIP3 H110576 0.643 4.199 2.360 3.0290 -3.2924 0.6245 18651TIP3 H210577 0.722 4.288 2.454 1.7783 -1.4085 -0.0475 18652TIP3 OH210578 3.640 3.604 2.798 0.5055 0.7413 -0.6790 18652TIP3 H110579 3.633 3.631 2.706 0.5723 -1.7793 -1.4904 18652TIP3 H210580 3.734 3.606 2.816 0.5528 0.5488 -0.8956 18653TIP3 OH210581 6.241 5.274 1.623 -0.2969 0.2315 0.0052 18653TIP3 H110582 6.300 5.218 1.572 0.0882 0.0795 0.6088 18653TIP3 H210583 6.290 5.356 1.635 -1.2968 1.1743 -1.8585 18654TIP3 OH210584 8.191 3.724 19.913 0.0529 -0.3032 0.5765 18654TIP3 H110585 8.196 3.818 19.931 -2.5355 -0.4717 2.9171 18654TIP3 H210586 8.224 3.715 19.824 -0.8874 3.0311 -0.2844 18655TIP3 OH210587 10.284 5.117 22.102 -0.5627 0.2098 0.0938 18655TIP3 H110588 10.256 5.108 22.193 -0.4164 2.4739 0.4212 18655TIP3 H210589 10.203 5.125 22.052 -0.6460 -1.1591 -0.0139 18656TIP3 OH210590 6.994 10.296 22.149 0.2146 0.7402 -0.3363 18656TIP3 H110591 7.072 10.275 22.200 0.4720 -0.1344 -1.0695 18656TIP3 H210592 6.972 10.386 22.175 1.8483 1.2579 -0.6021 18657TIP3 OH210593 11.535 10.209 19.831 0.3221 0.2064 -0.0215 18657TIP3 H110594 11.627 10.205 19.804 1.0281 -0.6597 2.2426 18657TIP3 H210595 11.525 10.297 19.868 0.5129 0.0083 0.5168 18658TIP3 OH210596 5.501 5.736 21.704 -0.0089 0.0808 -0.2043 18658TIP3 H110597 5.503 5.683 21.624 -0.3963 0.9116 -0.7806 18658TIP3 H210598 5.419 5.785 21.698 1.3236 2.3817 -0.7732 18659TIP3 OH210599 4.150 6.637 19.337 -0.0591 0.1076 0.1987 18659TIP3 H110600 4.231 6.687 19.344 -1.7455 2.8096 2.9486 18659TIP3 H210601 4.081 6.703 19.339 -2.4050 -2.1702 0.0495 18660TIP3 OH210602 5.685 1.075 21.343 0.2105 0.0735 -0.1923 18660TIP3 H110603 5.695 1.157 21.294 1.6324 -0.2074 -0.4087 18660TIP3 H210604 5.673 1.008 21.277 -0.4728 0.0363 -0.0336 18661TIP3 OH210605 5.746 8.026 20.356 0.6961 -0.2716 -0.1347 18661TIP3 H110606 5.764 8.007 20.264 -1.6730 1.2884 -1.0408 18661TIP3 H210607 5.734 7.941 20.397 0.7892 -0.9795 -1.5190 18662TIP3 OH210608 6.920 10.918 2.199 -0.0535 0.3351 0.5208 18662TIP3 H110609 6.861 10.962 2.138 -0.4949 1.3353 1.6262 18662TIP3 H210610 6.968 10.855 2.145 -0.8655 0.7494 -0.7275 18663TIP3 OH210611 6.249 3.972 21.134 -0.1434 0.2715 0.1746 18663TIP3 H110612 6.200 4.042 21.092 -1.7240 -0.1020 1.3149 18663TIP3 H210613 6.184 3.905 21.155 1.0154 -0.6914 0.8449 18664TIP3 OH210614 9.470 7.829 19.708 -0.1740 0.0390 -0.6855 18664TIP3 H110615 9.527 7.859 19.779 1.2129 -1.5824 -1.0362 18664TIP3 H210616 9.434 7.746 19.741 -0.2155 -0.2803 -1.5199 18665TIP3 OH210617 10.802 5.110 19.752 0.2820 -0.1367 -0.5795 18665TIP3 H110618 10.787 5.087 19.843 -0.1685 -2.0659 -1.0853 18665TIP3 H210619 10.892 5.082 19.734 0.2853 0.0000 -0.7838 18666TIP3 OH210620 9.077 9.196 1.707 0.0459 -0.0842 -0.2870 18666TIP3 H110621 9.045 9.119 1.754 -0.2428 -0.2183 -0.6996 18666TIP3 H210622 9.150 9.163 1.655 1.1618 0.2934 0.9528 18667TIP3 OH210623 11.031 5.303 2.691 0.3376 0.1882 0.0394 18667TIP3 H110624 11.061 5.320 2.780 1.4619 0.8420 -0.4364 18667TIP3 H210625 11.112 5.286 2.642 -0.4173 -2.6908 -0.3650 18668TIP3 OH210626 2.866 1.337 1.230 0.0099 -0.1681 -0.0280 18668TIP3 H110627 2.781 1.340 1.273 -0.0304 2.0249 -0.1384 18668TIP3 H210628 2.918 1.276 1.283 -1.3317 -0.8295 0.5693 18669TIP3 OH210629 0.195 10.324 20.532 0.2218 -0.2164 0.0741 18669TIP3 H110630 0.227 10.354 20.618 -0.8731 0.8801 0.1337 18669TIP3 H210631 0.120 10.268 20.553 -0.4169 0.5250 -0.1541 18670TIP3 OH210632 5.380 9.778 20.556 -0.3092 -0.2612 -0.2312 18670TIP3 H110633 5.454 9.760 20.498 -0.2688 0.4311 -0.4076 18670TIP3 H210634 5.414 9.764 20.644 0.1525 0.4099 -0.2900 18671TIP3 OH210635 4.155 10.708 2.704 -0.4083 0.3296 0.1034 18671TIP3 H110636 4.096 10.662 2.764 0.5350 1.4759 2.0088 18671TIP3 H210637 4.139 10.800 2.722 2.5596 0.6848 1.3813 18672TIP3 OH210638 2.052 0.941 21.133 0.2616 -0.0762 0.2494 18672TIP3 H110639 2.041 1.024 21.088 -0.3822 0.8547 2.0346 18672TIP3 H210640 2.098 0.885 21.070 -0.7312 1.0898 -1.5638 18673TIP3 OH210641 4.486 4.444 19.882 0.4059 0.1718 0.2078 18673TIP3 H110642 4.541 4.520 19.903 -2.2132 1.6528 2.2562 18673TIP3 H210643 4.397 4.473 19.900 -1.1063 -2.2741 -2.4483 18674TIP3 OH210644 7.212 0.572 19.277 -0.4083 0.1878 -0.5336 18674TIP3 H110645 7.182 0.501 19.334 0.9128 -0.7999 -1.0070 18674TIP3 H210646 7.149 0.575 19.206 -0.3588 -0.6893 -0.6274 18675TIP3 OH210647 8.105 1.517 1.175 0.3059 0.5546 -0.1382 18675TIP3 H110648 8.135 1.428 1.195 -2.1332 -1.1882 -3.3158 18675TIP3 H210649 8.044 1.538 1.246 0.4300 -0.5697 0.3219 18676TIP3 OH210650 3.098 5.085 2.787 -0.4341 0.4021 0.3688 18676TIP3 H110651 3.051 5.169 2.791 -0.1174 0.6140 -0.2195 18676TIP3 H210652 3.029 5.020 2.768 -1.2061 0.0368 3.7014 18677TIP3 OH210653 8.251 9.631 1.087 -0.0409 0.3281 0.0526 18677TIP3 H110654 8.306 9.706 1.066 0.7787 -0.0511 0.7657 18677TIP3 H210655 8.301 9.555 1.056 0.6724 -0.1559 2.2324 18678TIP3 OH210656 8.415 7.895 1.967 -0.0787 -0.2386 0.0104 18678TIP3 H110657 8.468 7.973 1.984 -1.4561 0.9634 -0.9479 18678TIP3 H210658 8.428 7.877 1.874 0.5231 -1.4036 0.3064 18679TIP3 OH210659 1.566 1.051 2.150 -0.2264 0.3499 -0.0427 18679TIP3 H110660 1.658 1.080 2.153 0.1803 -0.8691 -0.2136 18679TIP3 H210661 1.564 0.973 2.204 -1.3267 0.7360 0.4969 18680TIP3 OH210662 9.512 1.305 20.739 -0.1788 0.2250 0.2203 18680TIP3 H110663 9.456 1.227 20.731 0.0867 0.0807 -0.2526 18680TIP3 H210664 9.562 1.290 20.819 -0.9669 0.4578 0.7804 18681TIP3 OH210665 1.032 6.768 0.247 -0.1365 -0.0732 0.5753 18681TIP3 H110666 1.053 6.831 0.316 -1.4899 0.7562 0.2709 18681TIP3 H210667 0.970 6.708 0.289 -0.0091 -0.3064 0.4292 18682TIP3 OH210668 6.773 4.674 0.937 -0.0747 -0.2652 0.0605 18682TIP3 H110669 6.789 4.660 1.030 -1.6607 1.4470 0.6584 18682TIP3 H210670 6.762 4.587 0.900 0.7568 -0.9722 1.4244 18683TIP3 OH210671 6.710 6.398 2.803 -0.2807 -0.4846 0.1744 18683TIP3 H110672 6.756 6.350 2.734 0.4599 -0.2544 0.4964 18683TIP3 H210673 6.629 6.428 2.761 0.7207 0.7386 -0.9924 18684TIP3 OH210674 1.220 2.258 21.841 -0.1758 -0.1223 0.0974 18684TIP3 H110675 1.203 2.332 21.899 0.5870 0.4269 -0.3468 18684TIP3 H210676 1.210 2.295 21.753 1.8107 -0.1039 -0.1649 18685TIP3 OH210677 9.944 1.029 20.850 -0.4864 -0.1082 0.2543 18685TIP3 H110678 9.926 1.085 20.926 1.1536 1.1641 -0.2294 18685TIP3 H210679 10.030 1.058 20.819 -0.4764 -1.5839 -1.2324 18686TIP3 OH210680 4.969 0.141 19.879 0.1887 0.1178 0.1625 18686TIP3 H110681 4.878 0.124 19.902 0.2498 0.6821 0.8622 18686TIP3 H210682 4.972 0.235 19.863 0.7226 0.1640 0.5199 18687TIP3 OH210683 3.886 0.372 2.818 0.1684 0.1459 -0.3002 18687TIP3 H110684 3.848 0.321 2.889 -0.7635 0.4718 -0.5538 18687TIP3 H210685 3.901 0.308 2.748 3.3382 -0.6922 0.9337 18688TIP3 OH210686 1.292 0.962 22.184 -0.4769 0.1335 0.3165 18688TIP3 H110687 1.259 0.892 22.239 -0.5068 -0.0271 0.0968 18688TIP3 H210688 1.291 0.926 22.095 1.3731 -0.3090 0.4268 18689TIP3 OH210689 6.707 1.567 1.379 -0.2060 -0.3297 0.3314 18689TIP3 H110690 6.715 1.475 1.355 2.8832 -0.3957 1.1514 18689TIP3 H210691 6.629 1.571 1.434 -0.7231 -2.3418 -0.1803 18690TIP3 OH210692 9.789 7.693 0.611 -0.4883 -0.2660 -0.0350 18690TIP3 H110693 9.815 7.784 0.625 -0.8274 -0.2155 0.2991 18690TIP3 H210694 9.693 7.696 0.606 -0.6845 -0.8880 2.3078 18691TIP3 OH210695 10.829 9.992 1.890 0.5853 -0.5523 -0.0256 18691TIP3 H110696 10.818 9.917 1.948 1.4723 -0.8990 -0.2876 18691TIP3 H210697 10.861 9.955 1.808 -0.4362 -0.0447 -0.6660 18692TIP3 OH210698 8.369 1.330 1.000 -0.0058 0.4979 -0.9367 18692TIP3 H110699 8.315 1.291 0.932 0.7352 -1.0360 -0.6751 18692TIP3 H210700 8.395 1.415 0.964 0.7618 -0.4631 -2.7906 18693TIP3 OH210701 9.470 2.619 22.041 0.3138 0.4416 -0.1659 18693TIP3 H110702 9.481 2.687 22.108 -0.7904 -0.5620 1.0797 18693TIP3 H210703 9.391 2.646 21.993 1.3121 1.3574 -1.3485 18694TIP3 OH210704 1.482 4.072 0.162 0.1353 0.2688 -0.2927 18694TIP3 H110705 1.515 4.107 0.245 1.9669 -0.0915 -0.8335 18694TIP3 H210706 1.552 4.088 0.099 -1.0148 0.0759 -1.6822 18695TIP3 OH210707 5.390 2.707 2.781 -0.1933 -0.5327 -0.1734 18695TIP3 H110708 5.482 2.732 2.784 0.1479 -1.7970 0.5738 18695TIP3 H210709 5.388 2.628 2.726 -0.8160 -0.5349 -0.1598 18696TIP3 OH210710 11.465 2.822 20.558 0.7282 -0.3531 -0.0365 18696TIP3 H110711 11.424 2.776 20.486 1.6127 -2.0711 0.4969 18696TIP3 H210712 11.464 2.760 20.631 1.3935 0.6976 0.9171 18697TIP3 OH210713 5.503 9.320 0.221 0.1677 0.0708 -0.3635 18697TIP3 H110714 5.455 9.247 0.260 -0.0084 0.5852 0.4125 18697TIP3 H210715 5.505 9.301 0.127 -1.7317 0.1164 -0.4458 18698TIP3 OH210716 11.341 4.484 1.383 -0.6368 0.6634 0.2252 18698TIP3 H110717 11.391 4.477 1.302 -0.7140 -0.3279 0.2591 18698TIP3 H210718 11.361 4.572 1.416 0.3435 0.6175 -0.2359 18699TIP3 OH210719 0.099 9.818 21.154 0.1213 -0.1379 -0.1324 18699TIP3 H110720 0.039 9.750 21.123 -1.0213 0.3803 0.8328 18699TIP3 H210721 0.157 9.835 21.079 -1.2523 -0.3257 -1.3014 18700TIP3 OH210722 9.479 3.648 21.092 0.3796 0.0951 0.7115 18700TIP3 H110723 9.563 3.640 21.047 -0.3489 0.1712 -0.7188 18700TIP3 H210724 9.501 3.643 21.185 1.9921 0.4080 0.3761 18701TIP3 OH210725 6.967 5.534 20.870 0.7825 -0.0138 -0.0553 18701TIP3 H110726 6.925 5.599 20.814 1.9092 0.2804 -0.6009 18701TIP3 H210727 7.059 5.560 20.871 0.9450 -0.5818 1.1624 18702TIP3 OH210728 9.576 4.164 1.646 0.0602 -0.0710 0.0159 18702TIP3 H110729 9.517 4.103 1.690 -1.2399 1.2747 0.2406 18702TIP3 H210730 9.663 4.139 1.675 -0.5657 -0.7838 1.3862 18703TIP3 OH210731 4.100 7.076 2.772 -0.3310 -0.6619 0.6652 18703TIP3 H110732 4.137 7.031 2.697 1.3981 -0.8701 1.6019 18703TIP3 H210733 4.081 7.006 2.835 -1.2180 -0.4328 0.6670 18704TIP3 OH210734 8.257 3.002 19.609 -0.8835 -0.2824 0.2021 18704TIP3 H110735 8.347 2.973 19.594 -1.2893 -1.5477 0.1136 18704TIP3 H210736 8.266 3.076 19.669 0.2102 -0.4119 0.2272 18705TIP3 OH210737 10.113 11.481 1.396 0.6060 0.2009 0.1896 18705TIP3 H110738 10.149 11.568 1.378 -1.5850 0.6478 -2.7700 18705TIP3 H210739 10.165 11.422 1.341 0.5830 -0.0166 0.4028 18706TIP3 OH210740 5.540 7.903 1.744 -0.3215 0.3892 -0.0950 18706TIP3 H110741 5.453 7.925 1.779 -0.5517 -1.8314 0.8993 18706TIP3 H210742 5.526 7.822 1.695 1.0348 0.5224 -0.7436 18707TIP3 OH210743 0.958 6.492 0.195 0.4009 -0.1469 -0.0406 18707TIP3 H110744 0.886 6.435 0.169 0.3242 0.1488 -0.4765 18707TIP3 H210745 0.960 6.485 0.291 -0.7197 0.4613 0.0420 18708TIP3 OH210746 1.448 1.189 3.146 -0.0833 0.3439 -0.0724 18708TIP3 H110747 1.516 1.237 3.193 -1.1110 1.5330 0.2620 18708TIP3 H210748 1.390 1.257 3.112 -0.6294 -0.6080 -1.0821 18709TIP3 OH210749 8.537 3.471 19.461 0.0432 -0.0490 -0.6286 18709TIP3 H110750 8.498 3.430 19.384 -0.7205 -0.7520 0.1003 18709TIP3 H210751 8.571 3.397 19.513 3.3665 0.5635 -1.6921 18710TIP3 OH210752 2.534 6.395 19.343 -0.0791 0.2602 -0.0315 18710TIP3 H110753 2.532 6.315 19.290 0.5267 1.0686 -1.3153 18710TIP3 H210754 2.524 6.466 19.280 -0.7252 1.2139 1.1011 18711TIP3 OH210755 1.347 0.625 20.140 0.2003 -0.2250 0.0890 18711TIP3 H110756 1.346 0.610 20.234 0.1268 -3.3052 -0.3056 18711TIP3 H210757 1.427 0.676 20.124 0.5352 -0.1979 1.7307 18712TIP3 OH210758 7.814 5.770 21.510 1.1270 0.7021 -0.1418 18712TIP3 H110759 7.782 5.724 21.432 -0.0866 0.6166 0.3816 18712TIP3 H210760 7.827 5.860 21.481 1.9044 0.4083 -0.7461 18713TIP3 OH210761 2.332 9.277 20.831 -0.3309 -0.0869 0.4969 18713TIP3 H110762 2.313 9.355 20.780 0.6777 0.7272 1.3231 18713TIP3 H210763 2.290 9.292 20.915 0.4079 -0.1462 0.8814 18714TIP3 OH210764 0.733 6.710 18.921 -0.0630 -0.3407 0.5792 18714TIP3 H110765 0.809 6.735 18.869 -0.2805 0.8019 0.7816 18714TIP3 H210766 0.710 6.790 18.969 -1.3879 -0.6655 0.5125 18715TIP3 OH210767 8.365 8.281 0.776 -0.4033 0.0382 0.3456 18715TIP3 H110768 8.270 8.286 0.762 -0.5420 1.2287 1.4383 18715TIP3 H210769 8.376 8.305 0.868 1.0315 0.8855 -0.0200 18716TIP3 OH210770 8.628 4.433 19.531 0.1893 -0.4593 0.0224 18716TIP3 H110771 8.654 4.374 19.460 -1.2164 -0.4779 -0.5137 18716TIP3 H210772 8.675 4.514 19.514 0.3445 -0.6694 -0.5662 18717TIP3 OH210773 9.048 9.232 2.725 0.0351 0.0684 0.1565 18717TIP3 H110774 9.122 9.207 2.669 0.9594 0.7233 1.0528 18717TIP3 H210775 9.084 9.231 2.814 -1.3416 -0.7248 0.7335 18718TIP3 OH210776 8.441 11.397 3.653 -0.1606 0.6377 0.7081 18718TIP3 H110777 8.347 11.412 3.647 -0.3200 -0.1158 1.0736 18718TIP3 H210778 8.449 11.302 3.665 0.4052 0.9717 4.4251 18719TIP3 OH210779 9.784 3.150 19.905 0.4895 0.0315 -0.5071 18719TIP3 H110780 9.782 3.233 19.952 2.5387 0.2614 -0.7605 18719TIP3 H210781 9.835 3.167 19.826 -0.6839 -1.0036 -1.5351 18720TIP3 OH210782 3.600 7.009 22.379 0.2374 -0.5295 -0.4318 18720TIP3 H110783 3.587 6.940 22.443 -3.6192 1.0502 0.7626 18720TIP3 H210784 3.549 6.981 22.303 0.8179 -0.1786 -0.9630 18721TIP3 OH210785 4.607 10.796 1.453 0.1840 -0.4481 0.5703 18721TIP3 H110786 4.657 10.771 1.531 0.7122 -2.2367 -0.2774 18721TIP3 H210787 4.515 10.787 1.480 0.3566 -0.8158 1.0595 18722TIP3 OH210788 3.536 9.527 20.702 -0.3414 0.7179 0.2210 18722TIP3 H110789 3.563 9.614 20.673 0.5809 0.5235 0.4645 18722TIP3 H210790 3.614 9.473 20.692 -0.7047 0.0830 0.7384 18723TIP3 OH210791 9.110 2.744 19.903 0.0618 -0.2925 0.5065 18723TIP3 H110792 9.184 2.794 19.868 -1.9659 1.4699 -1.5856 18723TIP3 H210793 9.125 2.655 19.873 -0.0613 0.5889 -2.5245 18724TIP3 OH210794 2.466 4.076 21.321 -0.2536 0.0485 0.4968 18724TIP3 H110795 2.407 4.065 21.395 -0.6721 1.3657 0.3737 18724TIP3 H210796 2.472 4.170 21.308 0.1071 -0.1417 -0.9027 18725TIP3 OH210797 7.153 5.168 1.422 0.3312 0.1308 -0.1097 18725TIP3 H110798 7.088 5.098 1.427 -0.6485 0.9868 -0.6405 18725TIP3 H210799 7.158 5.190 1.329 1.0168 0.4249 -0.0097 18726TIP3 OH210800 10.381 4.233 3.197 0.1524 0.3995 0.2004 18726TIP3 H110801 10.465 4.189 3.185 0.9801 1.7561 0.7797 18726TIP3 H210802 10.330 4.209 3.119 0.4880 -1.6381 0.5480 18727TIP3 OH210803 5.592 6.546 20.681 0.4355 0.0089 -0.3319 18727TIP3 H110804 5.654 6.615 20.661 -0.7966 1.4418 0.5373 18727TIP3 H210805 5.540 6.581 20.753 -0.7369 -1.5240 -0.3761 18728TIP3 OH210806 4.166 2.294 0.067 -0.3982 -0.0628 0.3995 18728TIP3 H110807 4.141 2.300 0.159 -1.6423 -1.2406 0.1746 18728TIP3 H210808 4.095 2.337 0.020 0.1789 0.4373 -0.0254 18729TIP3 OH210809 5.696 4.598 19.976 0.7600 -0.2555 0.4994 18729TIP3 H110810 5.679 4.513 20.018 1.7447 -0.4068 0.6189 18729TIP3 H210811 5.710 4.577 19.884 -0.4581 -0.0310 0.2358 18730TIP3 OH210812 7.086 10.457 3.005 -0.2900 -0.6315 -0.0040 18730TIP3 H110813 7.167 10.475 3.052 -1.1844 1.2573 0.8965 18730TIP3 H210814 7.111 10.391 2.940 2.2683 0.8039 -0.6187 18731TIP3 OH210815 0.916 1.987 18.733 0.1538 0.0576 -0.2566 18731TIP3 H110816 0.857 2.021 18.665 0.4463 -1.1230 -1.1336 18731TIP3 H210817 0.866 1.996 18.814 -0.9431 -0.2178 -0.8778 18732TIP3 OH210818 3.821 5.252 19.945 0.4675 0.3712 -0.2615 18732TIP3 H110819 3.878 5.279 19.874 -1.5457 0.2853 -2.0239 18732TIP3 H210820 3.816 5.157 19.937 0.1567 0.3704 -0.0959 18733TIP3 OH210821 3.540 10.210 18.654 -0.3922 -0.1033 0.5607 18733TIP3 H110822 3.490 10.167 18.723 1.0479 0.2868 1.9010 18733TIP3 H210823 3.544 10.302 18.681 -0.8095 0.2931 -0.6682 18734TIP3 OH210824 0.821 4.175 0.839 -0.7455 -0.1239 0.2428 18734TIP3 H110825 0.761 4.102 0.822 0.9637 -1.0132 -2.6486 18734TIP3 H210826 0.904 4.133 0.864 0.4365 0.6998 -2.0112 18735TIP3 OH210827 7.680 7.181 1.464 0.5949 0.3318 0.4303 18735TIP3 H110828 7.694 7.096 1.505 -1.4890 -1.2849 -1.9118 18735TIP3 H210829 7.728 7.176 1.381 -0.9250 0.6964 -0.5157 18736TIP3 OH210830 0.404 0.173 4.358 0.3842 0.6498 0.3950 18736TIP3 H110831 0.334 0.237 4.372 1.4494 1.6320 1.5194 18736TIP3 H210832 0.420 0.173 4.264 -1.2801 0.2114 0.0878 18737TIP3 OH210833 6.190 4.741 3.258 -0.5534 0.2353 -0.3459 18737TIP3 H110834 6.257 4.715 3.321 -0.8843 2.1150 0.8923 18737TIP3 H210835 6.126 4.790 3.311 -2.1637 -0.2788 -1.7349 18738TIP3 OH210836 4.954 11.151 22.061 -0.1960 -0.0000 0.0992 18738TIP3 H110837 5.047 11.129 22.058 0.1854 1.6534 -0.9500 18738TIP3 H210838 4.944 11.200 22.142 -0.0630 0.2252 -0.0210 18739TIP3 OH210839 8.689 2.756 20.495 -0.9883 -0.0984 0.0030 18739TIP3 H110840 8.743 2.832 20.472 1.3235 -1.9323 -1.0020 18739TIP3 H210841 8.645 2.782 20.576 1.9579 1.3186 1.3045 18740TIP3 OH210842 6.600 10.140 20.475 -0.0593 0.0103 0.6777 18740TIP3 H110843 6.630 10.138 20.384 -2.3928 -1.3296 -0.1657 18740TIP3 H210844 6.669 10.185 20.523 2.1192 -0.9264 -1.4168 18741TIP3 OH210845 3.520 6.507 3.453 -0.3123 -0.0670 0.1004 18741TIP3 H110846 3.502 6.567 3.380 -0.0093 -0.5219 -0.3577 18741TIP3 H210847 3.475 6.427 3.429 0.6917 -0.5812 -0.1279 18742TIP3 OH210848 10.969 3.920 2.552 0.4959 -0.2763 0.4346 18742TIP3 H110849 10.985 3.906 2.459 1.0003 -2.0992 0.7784 18742TIP3 H210850 10.985 4.014 2.565 2.7059 -0.4042 -0.8727 18743TIP3 OH210851 6.626 6.773 20.397 -0.4019 0.2517 0.1121 18743TIP3 H110852 6.533 6.769 20.419 -0.3056 2.7889 1.4202 18743TIP3 H210853 6.631 6.841 20.329 0.3136 -1.3969 -1.5762 18744TIP3 OH210854 11.325 9.652 20.478 -0.6675 -0.6518 -0.5430 18744TIP3 H110855 11.330 9.702 20.396 0.1891 0.5753 0.2319 18744TIP3 H210856 11.233 9.660 20.504 -0.2137 2.2137 0.5302 18745TIP3 OH210857 10.937 3.056 0.668 -0.7909 0.9110 0.1862 18745TIP3 H110858 10.892 2.982 0.709 -0.4908 0.9043 0.5061 18745TIP3 H210859 10.962 3.113 0.741 2.1077 -0.3948 0.3311 18746TIP3 OH210860 3.393 2.050 2.137 0.1527 0.3036 0.3208 18746TIP3 H110861 3.407 1.958 2.115 3.2205 0.6260 0.4209 18746TIP3 H210862 3.350 2.049 2.222 -2.2378 -0.9585 -0.8050 18747TIP3 OH210863 3.908 6.114 20.996 0.0078 -0.0384 -0.0818 18747TIP3 H110864 3.841 6.167 21.039 1.4909 -0.2296 2.7351 18747TIP3 H210865 3.937 6.168 20.922 -1.8515 0.8796 -0.1975 18748TIP3 OH210866 2.918 4.762 20.742 0.2119 0.3877 0.0060 18748TIP3 H110867 2.929 4.784 20.835 0.7128 0.4245 -0.0603 18748TIP3 H210868 2.962 4.833 20.696 -0.5868 0.7117 -0.2832 18749TIP3 OH210869 7.009 2.245 0.574 -0.2805 0.0005 0.4733 18749TIP3 H110870 7.019 2.334 0.608 1.2469 0.3481 -0.7651 18749TIP3 H210871 6.999 2.191 0.652 -1.1440 1.2245 1.2525 18750TIP3 OH210872 1.397 6.554 18.423 -0.4156 0.3459 -0.0913 18750TIP3 H110873 1.333 6.489 18.453 0.2350 -0.7984 -1.0663 18750TIP3 H210874 1.427 6.520 18.338 1.7317 0.6583 0.4888 18751TIP3 OH210875 9.515 3.682 1.273 -0.2353 -0.0503 0.1252 18751TIP3 H110876 9.599 3.638 1.288 -0.1384 0.4717 1.1862 18751TIP3 H210877 9.505 3.682 1.178 2.1207 1.9137 -0.2128 18752TIP3 OH210878 8.182 6.807 2.027 0.9868 0.1844 0.5652 18752TIP3 H110879 8.165 6.893 2.065 1.2450 0.7853 -0.6333 18752TIP3 H210880 8.232 6.825 1.948 -0.6054 -0.9280 -0.7642 18753TIP3 OH210881 3.804 3.849 3.297 -0.1671 0.2061 -0.3978 18753TIP3 H110882 3.751 3.917 3.338 0.7681 1.8983 -1.8086 18753TIP3 H210883 3.741 3.788 3.259 -1.0305 0.1287 1.1216 18754TIP3 OH210884 5.963 3.833 2.264 -0.2541 -0.0931 -0.5238 18754TIP3 H110885 5.892 3.830 2.200 0.4874 0.8121 -1.4240 18754TIP3 H210886 5.936 3.899 2.327 -0.0687 0.4971 -1.0543 18755TIP3 OH210887 0.611 5.237 1.380 -0.2468 0.6584 0.2705 18755TIP3 H110888 0.572 5.150 1.370 -1.4347 0.9574 1.8376 18755TIP3 H210889 0.593 5.281 1.297 0.5544 -0.6391 -0.6211 18756TIP3 OH210890 10.980 4.518 0.794 0.1168 0.1495 0.4229 18756TIP3 H110891 10.943 4.532 0.881 1.2119 0.4922 0.8643 18756TIP3 H210892 11.055 4.460 0.809 0.6628 0.6708 -0.1918 18757TIP3 OH210893 1.775 10.023 19.427 0.4532 0.6230 -0.6431 18757TIP3 H110894 1.759 10.017 19.333 1.8777 1.5605 -0.9788 18757TIP3 H210895 1.781 9.932 19.456 -0.8163 0.3090 -1.2808 18758TIP3 OH210896 3.919 3.884 2.447 0.3239 0.8139 0.0931 18758TIP3 H110897 3.961 3.803 2.417 -0.3265 0.0518 1.1448 18758TIP3 H210898 3.828 3.875 2.418 0.7507 2.2938 -1.8794 18759TIP3 OH210899 7.113 5.010 3.518 0.0415 0.0809 -0.1083 18759TIP3 H110900 7.071 5.072 3.577 0.5587 0.0419 0.3126 18759TIP3 H210901 7.112 4.927 3.566 2.1463 0.4461 0.6883 18760TIP3 OH210902 1.809 4.233 20.978 0.2647 -0.0230 -0.4238 18760TIP3 H110903 1.764 4.228 20.893 1.0348 1.1006 -0.9244 18760TIP3 H210904 1.833 4.325 20.987 -0.7989 0.1063 1.5730 18761TIP3 OH210905 9.849 6.998 2.037 -0.8985 0.6132 0.6608 18761TIP3 H110906 9.878 7.020 1.948 0.4437 3.3384 1.6566 18761TIP3 H210907 9.828 6.905 2.033 -0.1557 0.4790 -2.3164 18762TIP3 OH210908 10.834 1.172 20.176 -0.0116 0.1024 1.2318 18762TIP3 H110909 10.905 1.205 20.231 1.4292 0.2302 -0.6191 18762TIP3 H210910 10.800 1.250 20.132 0.2454 -0.2498 0.3938 18763TIP3 OH210911 2.138 1.839 22.472 -0.1599 -0.5955 -0.3370 18763TIP3 H110912 2.232 1.849 22.455 0.2128 0.1034 1.8388 18763TIP3 H210913 2.096 1.900 22.412 0.9571 0.8468 0.2991 18764TIP3 OH210914 2.205 7.811 2.954 0.2002 0.2771 0.2729 18764TIP3 H110915 2.128 7.867 2.946 -0.8785 -0.9271 1.6893 18764TIP3 H210916 2.223 7.782 2.865 -2.4325 -1.2321 0.1354 18765TIP3 OH210917 1.077 9.799 19.749 -0.2343 0.3499 0.2613 18765TIP3 H110918 1.063 9.786 19.656 -1.1727 2.1235 0.1295 18765TIP3 H210919 1.168 9.771 19.763 -0.2300 -0.4024 -1.0562 18766TIP3 OH210920 10.954 1.412 20.662 0.0746 0.3740 0.4312 18766TIP3 H110921 10.946 1.506 20.643 0.5586 0.4406 0.5516 18766TIP3 H210922 10.863 1.381 20.663 -0.2478 1.2383 2.4000 18767TIP3 OH210923 10.428 1.912 1.533 0.1866 -0.7203 -0.6867 18767TIP3 H110924 10.494 1.884 1.596 0.4776 0.2773 -0.5258 18767TIP3 H210925 10.345 1.883 1.571 0.5979 -3.9428 -1.9316 18768TIP3 OH210926 11.548 3.462 20.973 0.1021 -0.2536 0.2085 18768TIP3 H110927 11.625 3.501 21.015 0.2356 -0.0806 -0.1960 18768TIP3 H210928 11.534 3.514 20.895 0.7437 -1.4607 -0.7516 18769TIP3 OH210929 4.079 4.319 21.376 -0.7927 -0.5138 -1.0768 18769TIP3 H110930 4.025 4.397 21.382 0.9086 0.6823 -0.6150 18769TIP3 H210931 4.023 4.248 21.407 -2.6149 0.3677 -2.2146 18770TIP3 OH210932 0.023 0.541 21.322 -0.0428 -0.3186 -0.0442 18770TIP3 H110933 -0.026 0.516 21.400 1.7629 2.1091 1.9910 18770TIP3 H210934 0.111 0.507 21.337 0.0187 -0.9975 -1.7175 18771TIP3 OH210935 0.958 1.550 2.019 0.1527 0.2859 0.4101 18771TIP3 H110936 0.947 1.462 1.984 -1.2968 1.3978 -2.2592 18771TIP3 H210937 1.052 1.567 2.011 0.2234 -0.4580 -0.6071 18772TIP3 OH210938 5.988 2.328 0.757 -0.1211 -0.0182 -0.1835 18772TIP3 H110939 6.031 2.414 0.758 -2.3292 1.1726 0.5918 18772TIP3 H210940 5.985 2.304 0.664 1.0949 0.4133 -0.3539 18773TIP3 OH210941 10.072 10.316 1.166 -0.1918 -0.2930 0.0682 18773TIP3 H110942 10.053 10.225 1.189 -4.1266 0.3415 -0.0498 18773TIP3 H210943 10.087 10.360 1.250 -0.2157 -0.6838 0.2795 18774TIP3 OH210944 7.936 0.256 21.465 -0.4578 0.3634 -0.4472 18774TIP3 H110945 7.849 0.293 21.448 -0.6522 -0.1969 -0.7024 18774TIP3 H210946 7.923 0.161 21.459 0.0082 0.2449 0.3024 18775TIP3 OH210947 6.790 8.934 1.527 -0.5840 0.1267 -0.4644 18775TIP3 H110948 6.734 8.960 1.600 -1.0352 2.3692 -1.5014 18775TIP3 H210949 6.729 8.908 1.458 -0.2649 0.2900 -0.8127 18776TIP3 OH210950 10.274 6.053 2.714 0.1340 -0.0292 -0.0382 18776TIP3 H110951 10.179 6.057 2.708 0.1399 0.6339 0.2369 18776TIP3 H210952 10.297 5.970 2.672 -0.4536 0.4557 -1.3995 18777TIP3 OH210953 4.024 10.418 2.112 0.3078 0.8589 -0.3778 18777TIP3 H110954 3.981 10.504 2.108 0.3099 0.8865 0.1554 18777TIP3 H210955 4.049 10.400 2.022 1.1209 1.8335 -0.3640 18778TIP3 OH210956 7.435 6.563 3.691 0.0109 -0.7478 0.4696 18778TIP3 H110957 7.428 6.557 3.786 0.5783 2.2692 0.7766 18778TIP3 H210958 7.352 6.601 3.663 0.1404 -0.9299 -0.1820 18779TIP3 OH210959 0.494 2.216 1.633 -0.0063 0.1933 0.6085 18779TIP3 H110960 0.440 2.187 1.707 0.2288 0.4084 0.8659 18779TIP3 H210961 0.574 2.165 1.641 -0.3767 -0.5194 -0.0844 18780TIP3 OH210962 5.324 0.379 2.356 0.0763 -0.2793 0.1690 18780TIP3 H110963 5.266 0.347 2.426 -1.1836 -0.2960 -0.8438 18780TIP3 H210964 5.362 0.299 2.319 -0.5287 -0.3999 -0.2146 18781TIP3 OH210965 5.186 4.298 3.396 0.0100 -0.3195 -0.0578 18781TIP3 H110966 5.151 4.218 3.436 0.1212 -1.6002 -2.3694 18781TIP3 H210967 5.147 4.369 3.447 -0.5264 -1.8063 1.7344 18782TIP3 OH210968 9.995 11.330 19.400 0.0392 -0.6028 0.2360 18782TIP3 H110969 9.954 11.250 19.368 1.0175 -0.8542 -0.4569 18782TIP3 H210970 10.088 11.309 19.405 0.4075 0.6779 -0.6069 18783TIP3 OH210971 8.730 10.326 1.310 0.0758 -0.7412 0.6175 18783TIP3 H110972 8.736 10.357 1.400 0.6215 -1.2240 0.7544 18783TIP3 H210973 8.644 10.283 1.305 -1.0277 1.3924 0.2123 18784TIP3 OH210974 1.568 6.667 21.302 0.2996 0.1230 0.1808 18784TIP3 H110975 1.596 6.741 21.356 -1.4697 0.2013 1.0918 18784TIP3 H210976 1.520 6.707 21.229 -1.5733 -0.0865 1.2320 18785TIP3 OH210977 10.744 5.551 20.447 0.0312 0.2236 -0.5638 18785TIP3 H110978 10.729 5.644 20.429 -1.8471 0.1883 0.5835 18785TIP3 H210979 10.761 5.546 20.541 -1.4368 -0.7383 -0.3228 18786TIP3 OH210980 6.685 10.535 21.362 0.7874 -0.5044 -0.0120 18786TIP3 H110981 6.611 10.549 21.421 0.5531 2.4029 -0.8374 18786TIP3 H210982 6.651 10.477 21.294 -0.6514 0.4298 -0.1366 18787TIP3 OH210983 8.719 5.352 1.473 -0.1318 -0.5088 0.0760 18787TIP3 H110984 8.724 5.369 1.567 1.2367 -0.3339 -0.0168 18787TIP3 H210985 8.630 5.379 1.449 0.1643 1.4262 0.9464 18788TIP3 OH210986 2.394 4.111 2.434 0.5386 -0.5128 -0.1131 18788TIP3 H110987 2.460 4.096 2.366 0.8263 0.2216 -0.0054 18788TIP3 H210988 2.408 4.202 2.461 -2.2812 0.6127 -2.0004 18789TIP3 OH210989 5.126 8.967 0.412 0.0131 0.3501 0.1694 18789TIP3 H110990 5.193 9.027 0.444 -1.8781 0.9785 3.4406 18789TIP3 H210991 5.058 8.968 0.480 -1.4553 -3.3731 -0.9687 18790TIP3 OH210992 0.269 8.543 19.536 0.0829 0.3684 0.3927 18790TIP3 H110993 0.300 8.621 19.583 2.2672 -0.0747 -0.1981 18790TIP3 H210994 0.311 8.549 19.450 -2.2248 0.1147 -0.8179 18791TIP3 OH210995 11.285 0.860 0.296 -0.0991 -0.1560 0.1307 18791TIP3 H110996 11.202 0.831 0.256 0.5925 1.8947 -3.1788 18791TIP3 H210997 11.350 0.800 0.260 0.2452 0.2417 0.0858 18792TIP3 OH210998 11.559 4.557 20.912 0.3481 -0.1872 -0.2971 18792TIP3 H110999 11.620 4.630 20.908 0.0296 0.1794 1.1138 18792TIP3 H211000 11.473 4.597 20.921 0.0899 -0.7286 -0.2604 18793TIP3 OH211001 0.251 7.171 1.002 -0.2028 0.7097 0.3492 18793TIP3 H111002 0.155 7.176 1.005 -0.2784 0.0600 -0.5119 18793TIP3 H211003 0.279 7.194 1.090 -1.3282 -2.4536 1.6711 18794TIP3 OH211004 6.195 5.625 20.263 0.1976 -0.7170 0.0390 18794TIP3 H111005 6.114 5.604 20.215 0.6269 -2.8283 0.1363 18794TIP3 H211006 6.175 5.603 20.354 0.0687 1.3064 0.5593 18795TIP3 OH211007 8.921 1.758 19.227 -0.5603 0.3301 -0.2239 18795TIP3 H111008 8.900 1.666 19.212 0.2473 -0.1530 1.3499 18795TIP3 H211009 8.838 1.805 19.215 -1.1115 -0.6803 -0.4203 18796TIP3 OH211010 9.969 3.025 19.462 0.5800 -0.0093 0.1270 18796TIP3 H111011 9.893 2.975 19.491 0.4675 -0.0131 -0.1819 18796TIP3 H211012 9.938 3.077 19.389 0.2834 1.7096 1.4060 18797TIP3 OH211013 10.863 7.528 1.726 -0.0205 0.2078 -0.1072 18797TIP3 H111014 10.954 7.496 1.725 0.0811 0.4250 0.7782 18797TIP3 H211015 10.870 7.619 1.757 -0.5260 0.2807 -0.1996 18798TIP3 OH211016 4.935 8.519 0.114 0.2721 0.2842 0.1377 18798TIP3 H111017 4.956 8.472 0.033 0.1780 0.9489 -0.2800 18798TIP3 H211018 5.017 8.564 0.137 -0.2851 1.8869 -0.8206 18799TIP3 OH211019 5.247 1.658 3.472 0.4464 0.3050 -0.2165 18799TIP3 H111020 5.244 1.703 3.556 0.7815 1.1075 -0.6258 18799TIP3 H211021 5.213 1.722 3.409 0.3579 -0.2235 -0.7167 18800TIP3 OH211022 6.274 9.816 21.496 -0.4850 0.0402 0.5979 18800TIP3 H111023 6.295 9.794 21.587 -0.9071 1.7916 1.1593 18800TIP3 H211024 6.286 9.734 21.448 -1.1362 -1.1492 2.3717 18801TIP3 OH211025 9.839 6.060 3.147 -0.2706 0.5133 0.2908 18801TIP3 H111026 9.791 6.026 3.072 -1.7400 2.0395 0.4655 18801TIP3 H211027 9.849 5.986 3.206 -0.3240 -0.3818 -0.8061 18802TIP3 OH211028 5.811 11.182 3.013 -0.2015 0.1154 -0.1915 18802TIP3 H111029 5.735 11.237 2.995 -0.6143 -0.3076 0.2452 18802TIP3 H211030 5.774 11.098 3.041 0.4294 0.1788 0.8595 18803TIP3 OH211031 10.091 2.323 1.513 -0.5474 -0.3700 -0.6774 18803TIP3 H111032 10.105 2.287 1.426 -1.6221 -2.8361 0.0755 18803TIP3 H211033 10.175 2.362 1.537 0.6654 -2.1975 -1.7046 18804TIP3 OH211034 1.186 2.575 19.087 -0.0223 -0.3809 0.1555 18804TIP3 H111035 1.249 2.546 19.153 0.2943 -0.1346 -0.0358 18804TIP3 H211036 1.239 2.622 19.023 -0.3562 -0.4447 -0.1704 18805TIP3 OH211037 9.253 8.961 21.651 -0.4323 0.2836 0.1423 18805TIP3 H111038 9.219 8.885 21.699 -0.6716 0.6526 0.5729 18805TIP3 H211039 9.175 8.998 21.610 -0.4401 0.7173 0.5396 18806TIP3 OH211040 5.540 5.650 3.182 -0.1341 -0.1647 -0.2097 18806TIP3 H111041 5.625 5.608 3.165 -1.8486 -2.9237 -2.9223 18806TIP3 H211042 5.535 5.719 3.115 0.5247 1.0514 0.9445 18807TIP3 OH211043 5.794 0.142 21.154 -0.1928 -0.1017 0.3450 18807TIP3 H111044 5.709 0.155 21.197 0.1844 -1.5490 1.6053 18807TIP3 H211045 5.772 0.117 21.064 -0.9968 3.0880 -0.4675 18808TIP3 OH211046 8.561 7.523 0.964 0.0253 0.1690 -0.1551 18808TIP3 H111047 8.594 7.594 1.019 -1.5153 1.3615 -0.6910 18808TIP3 H211048 8.511 7.468 1.024 0.4459 0.0463 0.0874 18809TIP3 OH211049 10.147 3.412 3.213 -0.5547 0.1094 0.0940 18809TIP3 H111050 10.227 3.464 3.197 -0.6943 0.1494 -0.5151 18809TIP3 H211051 10.179 3.331 3.252 -0.0837 -0.3789 -1.2519 18810TIP3 OH211052 8.573 11.478 21.717 0.1764 -0.1307 0.1695 18810TIP3 H111053 8.612 11.551 21.765 -0.7716 1.4284 -1.2928 18810TIP3 H211054 8.645 11.439 21.668 0.5639 0.2848 0.4058 18811TIP3 OH211055 8.002 2.480 1.529 -0.1830 -0.4289 0.3522 18811TIP3 H111056 8.033 2.442 1.448 0.1603 0.4483 0.0583 18811TIP3 H211057 8.073 2.537 1.558 -2.0813 3.1163 -1.3014 18812TIP3 OH211058 5.402 10.751 3.736 -0.0584 0.7188 0.7306 18812TIP3 H111059 5.343 10.676 3.730 -0.0791 0.6369 1.8165 18812TIP3 H211060 5.461 10.730 3.808 1.8505 0.4344 -0.8379 18813TIP3 OH211061 3.939 6.062 3.480 -0.0180 0.0204 0.3823 18813TIP3 H111062 4.006 6.006 3.518 -1.3324 -0.4702 2.1108 18813TIP3 H211063 3.881 6.003 3.432 0.3605 0.3463 -0.4998 18814TIP3 OH211064 8.656 0.006 20.034 0.2368 -0.0915 0.7418 18814TIP3 H111065 8.669 0.088 20.082 -2.3776 0.7344 0.2027 18814TIP3 H211066 8.700 0.020 19.951 -0.8705 1.1679 0.3194 18815TIP3 OH211067 4.969 3.798 18.842 0.1941 0.2073 -0.2913 18815TIP3 H111068 4.955 3.854 18.919 0.2759 0.1164 -0.2096 18815TIP3 H211069 4.898 3.821 18.782 -0.2253 -0.1455 0.0597 18816TIP3 OH211070 6.366 6.374 19.185 0.5829 0.7313 0.1798 18816TIP3 H111071 6.368 6.464 19.216 1.3043 0.8359 -0.1545 18816TIP3 H211072 6.415 6.376 19.103 -0.0668 0.1840 -0.2285 18817TIP3 OH211073 10.542 3.221 21.688 -0.3702 -0.5936 -0.3330 18817TIP3 H111074 10.469 3.238 21.628 -0.3154 -0.6151 -0.4054 18817TIP3 H211075 10.502 3.228 21.775 -0.1064 1.0505 -0.3173 18818TIP3 OH211076 7.430 6.258 1.282 -0.0042 0.8057 -0.2247 18818TIP3 H111077 7.360 6.322 1.289 -0.5220 0.0888 1.6909 18818TIP3 H211078 7.410 6.192 1.348 2.2933 0.4149 0.1816 18819TIP3 OH211079 4.888 9.475 1.075 -0.0775 -0.1064 -0.2115 18819TIP3 H111080 4.979 9.472 1.045 -0.5221 -0.7257 -1.5783 18819TIP3 H211081 4.854 9.555 1.035 -0.0914 0.2169 0.4443 18820TIP3 OH211082 3.711 6.274 21.937 -0.1500 -0.0014 -0.5467 18820TIP3 H111083 3.739 6.194 21.981 -3.0494 0.2533 2.0602 18820TIP3 H211084 3.729 6.344 22.001 -3.3483 0.5495 -0.1078 18821TIP3 OH211085 8.328 9.493 20.872 0.1138 0.1248 -0.5215 18821TIP3 H111086 8.333 9.532 20.785 0.0498 1.6513 0.1251 18821TIP3 H211087 8.254 9.537 20.914 -0.1656 -0.9491 0.1312 18822TIP3 OH211088 10.947 0.358 0.203 -0.2562 0.2948 0.0382 18822TIP3 H111089 10.867 0.343 0.152 -0.8305 0.7606 0.7878 18822TIP3 H211090 11.018 0.332 0.144 -0.9952 -0.9678 -0.3330 18823TIP3 OH211091 0.831 2.467 3.295 -0.2338 -0.2296 -0.1839 18823TIP3 H111092 0.793 2.391 3.339 -1.7858 1.6750 2.0451 18823TIP3 H211093 0.915 2.481 3.339 -1.2436 0.9554 1.4995 18824TIP3 OH211094 6.128 4.470 3.367 -0.0752 -0.4062 -0.1787 18824TIP3 H111095 6.222 4.487 3.366 0.3110 -2.1753 -2.5717 18824TIP3 H211096 6.088 4.557 3.362 1.3847 0.3717 0.8829 18825TIP3 OH211097 8.206 1.790 20.372 0.0663 0.4188 0.3229 18825TIP3 H111098 8.129 1.844 20.353 -0.6012 -0.9573 -1.0346 18825TIP3 H211099 8.245 1.772 20.287 1.0747 -0.1000 0.8789 18826TIP3 OH211100 5.433 7.223 2.742 0.0616 -0.3988 -0.0290 18826TIP3 H111101 5.429 7.286 2.814 -0.4077 1.0802 -1.2889 18826TIP3 H211102 5.363 7.160 2.762 -0.2321 0.1331 0.6823 18827TIP3 OH211103 9.599 8.805 2.380 0.1268 0.6771 -0.0362 18827TIP3 H111104 9.579 8.735 2.442 0.2540 2.0562 1.6522 18827TIP3 H211105 9.695 8.807 2.376 0.1568 1.3091 0.6467 18828TIP3 OH211106 2.508 8.754 21.056 -0.6111 -0.2296 -0.2733 18828TIP3 H111107 2.550 8.818 20.999 0.0356 -0.5869 -0.1974 18828TIP3 H211108 2.577 8.694 21.081 -0.9950 -0.3749 0.4824 18829TIP3 OH211109 5.447 10.203 21.996 -0.5860 -0.7510 -0.0591 18829TIP3 H111110 5.365 10.165 21.966 -1.3263 -0.2517 1.2318 18829TIP3 H211111 5.514 10.167 21.938 -1.5798 -2.0219 -0.4431 18830TIP3 OH211112 11.381 3.880 19.743 0.5332 0.1883 -0.1591 18830TIP3 H111113 11.403 3.933 19.666 0.3816 2.3294 1.1697 18830TIP3 H211114 11.297 3.916 19.773 1.8847 1.3529 2.5523 18831TIP3 OH211115 2.973 9.140 20.622 0.6370 -0.9367 -0.6489 18831TIP3 H111116 2.941 9.205 20.560 -1.4922 -1.0766 0.2264 18831TIP3 H211117 3.067 9.134 20.604 0.7589 1.7270 -1.3198 18832TIP3 OH211118 8.598 9.492 20.590 0.0693 0.3202 0.5037 18832TIP3 H111119 8.596 9.410 20.541 -0.5869 0.4987 0.2159 18832TIP3 H211120 8.528 9.482 20.655 -0.5440 0.9515 -0.0427 18833TIP3 OH211121 8.896 2.138 3.674 0.3467 -0.5017 -0.3480 18833TIP3 H111122 8.808 2.141 3.713 0.3684 1.3791 -0.3774 18833TIP3 H211123 8.936 2.060 3.712 0.3959 1.1849 3.5105 18834TIP3 OH211124 0.573 5.467 21.582 0.1801 0.3567 0.3964 18834TIP3 H111125 0.609 5.551 21.612 -0.7734 0.8637 0.1575 18834TIP3 H211126 0.649 5.410 21.574 0.8713 1.2608 0.3832 18835TIP3 OH211127 8.369 0.975 0.101 0.2655 -0.1260 0.4536 18835TIP3 H111128 8.357 0.984 0.195 -0.0408 -0.4607 0.4498 18835TIP3 H211129 8.336 0.887 0.081 0.9395 -0.3097 0.1352 18836TIP3 OH211130 5.585 7.738 20.746 -0.4224 -0.3769 -0.4866 18836TIP3 H111131 5.525 7.704 20.680 -0.8592 -0.2134 -0.1798 18836TIP3 H211132 5.670 7.743 20.701 -0.5269 -1.0996 -0.7675 18837TIP3 OH211133 9.863 9.172 20.056 -0.2141 0.0867 0.9078 18837TIP3 H111134 9.787 9.230 20.053 0.2494 0.6922 -1.2142 18837TIP3 H211135 9.938 9.230 20.040 0.2148 -1.0605 -1.8157 18838TIP3 OH211136 9.634 4.203 18.709 -0.2041 -0.1715 0.2884 18838TIP3 H111137 9.689 4.127 18.690 -1.5970 -1.2107 0.2960 18838TIP3 H211138 9.545 4.168 18.715 -0.6301 1.0706 2.6040 18839TIP3 OH211139 5.346 10.537 20.790 0.8047 -0.2482 0.1190 18839TIP3 H111140 5.285 10.481 20.741 -0.5438 3.1828 -2.4902 18839TIP3 H211141 5.298 10.563 20.868 -0.3210 0.7138 -0.8591 18840TIP3 OH211142 0.034 9.800 19.950 0.1381 -0.1220 0.0382 18840TIP3 H111143 0.064 9.885 19.982 0.5431 0.3087 -1.4121 18840TIP3 H211144 -0.033 9.773 20.012 -0.0868 1.3258 0.4550 18841TIP3 OH211145 6.022 2.051 1.922 0.1011 -0.1847 0.0027 18841TIP3 H111146 6.080 2.087 1.989 -0.5681 -0.6590 0.8648 18841TIP3 H211147 5.951 2.010 1.972 -0.2372 -0.8460 -0.9982 18842TIP3 OH211148 4.265 10.317 3.145 0.0075 -0.5168 0.1715 18842TIP3 H111149 4.218 10.386 3.100 1.9984 0.9123 0.1519 18842TIP3 H211150 4.249 10.333 3.238 -0.4766 -0.7495 0.1303 18843TIP3 OH211151 4.100 0.037 2.918 -0.4114 -0.6509 -0.2133 18843TIP3 H111152 4.181 0.087 2.921 -0.4408 -0.5817 -0.4939 18843TIP3 H211153 4.090 0.013 2.826 -0.4225 -1.1362 -0.0841 18844TIP3 OH211154 4.755 0.719 21.351 -0.4146 -0.0928 -0.3177 18844TIP3 H111155 4.760 0.772 21.272 0.1512 -0.0599 -0.2619 18844TIP3 H211156 4.663 0.726 21.379 -0.1761 1.5551 0.1633 18845TIP3 OH211157 2.787 3.174 21.200 -0.0194 -0.4618 -0.3721 18845TIP3 H111158 2.868 3.166 21.150 0.6559 0.7410 0.4839 18845TIP3 H211159 2.725 3.213 21.138 0.2033 -0.8912 -0.8761 18846TIP3 OH211160 0.029 9.907 2.256 -0.4780 -0.0013 0.2465 18846TIP3 H111161 0.121 9.909 2.233 -0.3108 0.4097 0.9210 18846TIP3 H211162 0.028 9.891 2.351 -1.0700 0.5718 0.3460 18847TIP3 OH211163 6.679 3.755 2.081 -0.1422 -0.2366 0.3860 18847TIP3 H111164 6.755 3.811 2.068 -0.0045 -0.4873 0.0784 18847TIP3 H211165 6.620 3.806 2.135 -0.3662 0.5266 -0.5569 18848TIP3 OH211166 1.178 2.859 2.232 0.5646 0.3424 0.0898 18848TIP3 H111167 1.145 2.821 2.151 0.3363 -0.0008 0.3403 18848TIP3 H211168 1.233 2.792 2.270 -0.4530 -0.0605 0.9154 18849TIP3 OH211169 9.768 5.817 21.871 -0.3659 -0.0589 -0.2645 18849TIP3 H111170 9.842 5.792 21.816 0.0812 -1.0648 0.7749 18849TIP3 H211171 9.803 5.882 21.932 -0.3873 -0.3756 0.0874 18850TIP3 OH211172 4.767 8.972 1.397 -0.3562 0.0371 0.0703 18850TIP3 H111173 4.854 9.007 1.412 1.1254 -1.6643 -3.4784 18850TIP3 H211174 4.770 8.883 1.432 -1.2233 0.4386 1.2425 18851TIP3 OH211175 3.870 7.979 22.091 -0.2700 0.3277 0.2086 18851TIP3 H111176 3.797 8.014 22.143 -0.5754 -1.9192 1.4164 18851TIP3 H211177 3.835 7.899 22.052 1.6818 -1.1724 1.3636 18852TIP3 OH211178 8.720 6.051 3.967 0.1614 0.4933 -0.1004 18852TIP3 H111179 8.674 5.985 4.019 -1.5827 1.7838 0.0713 18852TIP3 H211180 8.787 6.087 4.026 0.4850 -0.4188 0.1056 18853TIP3 OH211181 6.685 2.414 21.535 0.5048 0.5464 -0.0755 18853TIP3 H111182 6.762 2.368 21.568 0.3925 1.0272 0.8834 18853TIP3 H211183 6.694 2.411 21.440 1.7486 0.6696 0.0320 18854TIP3 OH211184 9.986 7.245 1.977 0.6296 0.1188 0.0020 18854TIP3 H111185 9.932 7.322 1.995 1.8460 1.1412 -0.5709 18854TIP3 H211186 9.948 7.208 1.897 0.9018 0.9816 -0.5497 18855TIP3 OH211187 9.796 10.957 1.021 0.4351 0.3498 0.7728 18855TIP3 H111188 9.750 10.874 1.034 -0.8692 1.1767 1.7713 18855TIP3 H211189 9.851 10.966 1.099 0.7779 0.3048 0.5384 18856TIP3 OH211190 5.444 5.551 20.087 -0.3847 0.0280 -0.5711 18856TIP3 H111191 5.477 5.507 20.165 2.4723 3.5127 0.4105 18856TIP3 H211192 5.499 5.517 20.016 -1.4235 -1.4017 -0.7390 18857TIP3 OH211193 1.248 1.144 18.794 0.3530 0.1094 0.2340 18857TIP3 H111194 1.225 1.065 18.844 1.4225 0.5561 1.4972 18857TIP3 H211195 1.285 1.203 18.859 2.8478 0.3077 -1.2363 18858TIP3 OH211196 4.306 1.544 21.874 0.3461 0.2140 0.0340 18858TIP3 H111197 4.252 1.621 21.854 0.2679 0.3243 0.6469 18858TIP3 H211198 4.351 1.525 21.792 1.4612 1.7828 0.2322 18859TIP3 OH211199 3.039 4.920 0.922 0.1894 -0.1346 0.2898 18859TIP3 H111200 2.963 4.910 0.980 0.0887 -0.1276 0.1605 18859TIP3 H211201 3.113 4.931 0.981 0.3968 -2.1076 0.4894 18860TIP3 OH211202 3.851 0.569 20.110 -0.2825 0.8835 -0.3922 18860TIP3 H111203 3.777 0.521 20.073 -0.3829 1.0638 -0.4280 18860TIP3 H211204 3.846 0.655 20.069 -0.0549 0.8981 -0.3904 18861TIP3 OH211205 9.033 11.341 0.422 -0.1686 -0.4727 0.1260 18861TIP3 H111206 9.060 11.376 0.507 1.4934 -0.9361 -0.1613 18861TIP3 H211207 9.041 11.246 0.431 -2.2419 -0.6840 0.1344 18862TIP3 OH211208 5.472 0.115 1.923 0.1135 -0.5524 -0.4872 18862TIP3 H111209 5.529 0.118 1.999 -0.1879 0.9881 -0.2779 18862TIP3 H211210 5.418 0.194 1.931 -1.3038 -1.4125 -1.2420 18863TIP3 OH211211 7.672 2.678 3.424 -0.5242 -0.4512 -0.1666 18863TIP3 H111212 7.648 2.639 3.341 -1.5729 -0.1269 -0.0254 18863TIP3 H211213 7.638 2.618 3.490 1.1687 -1.2259 0.0524 18864TIP3 OH211214 7.936 11.456 2.664 -0.2527 -0.3015 -0.7259 18864TIP3 H111215 7.983 11.372 2.666 0.5729 0.1515 -0.6943 18864TIP3 H211216 8.004 11.521 2.649 -1.1735 0.1875 -3.2538 18865TIP3 OH211217 2.972 0.445 19.852 -0.2983 -0.5851 -0.1838 18865TIP3 H111218 2.965 0.415 19.942 0.7692 -0.9902 -0.2245 18865TIP3 H211219 2.891 0.415 19.810 -0.7964 -0.4025 0.6238 18866TIP3 OH211220 7.215 9.012 1.896 0.3578 -0.2226 -0.0501 18866TIP3 H111221 7.190 8.987 1.984 3.0009 -0.7297 0.6599 18866TIP3 H211222 7.289 8.954 1.875 1.9537 2.0940 -1.2406 18867TIP3 OH211223 3.642 0.900 1.425 0.1197 -0.4130 -0.4152 18867TIP3 H111224 3.578 0.864 1.363 1.6687 -1.9231 -1.2253 18867TIP3 H211225 3.668 0.984 1.387 0.2322 -0.8078 -1.2378 18868TIP3 OH211226 1.573 6.265 20.667 -1.2260 0.3878 -0.0397 18868TIP3 H111227 1.547 6.357 20.674 0.3926 0.7534 1.9174 18868TIP3 H211228 1.576 6.234 20.757 -0.7056 -1.2999 -0.6016 18869TIP3 OH211229 1.531 6.407 1.906 -0.2942 -0.2728 0.3215 18869TIP3 H111230 1.531 6.493 1.864 -1.4575 -0.1638 0.5039 18869TIP3 H211231 1.622 6.390 1.926 0.1493 0.2302 -1.1224 18870TIP3 OH211232 3.310 9.898 2.001 -0.6292 0.0660 -0.0113 18870TIP3 H111233 3.374 9.959 2.036 -0.5889 0.3183 -0.5171 18870TIP3 H211234 3.277 9.851 2.078 0.2554 -0.1617 0.2409 18871TIP3 OH211235 0.341 -0.001 2.268 -0.3440 -0.4433 -0.5729 18871TIP3 H111236 0.377 0.053 2.197 1.3757 -0.1186 0.4911 18871TIP3 H211237 0.305 0.062 2.330 -1.2310 -0.7036 -0.7993 18872TIP3 OH211238 3.221 4.595 1.686 -0.0019 0.2081 0.3466 18872TIP3 H111239 3.261 4.567 1.768 0.3553 -0.2407 0.0249 18872TIP3 H211240 3.153 4.530 1.669 1.3006 -0.9242 -0.7683 18873TIP3 OH211241 8.056 1.055 2.076 -0.3025 0.3195 -0.1020 18873TIP3 H111242 8.023 1.109 2.147 -0.9655 -0.1259 -0.0633 18873TIP3 H211243 8.150 1.075 2.073 -0.1392 -0.0855 1.2861 18874TIP3 OH211244 10.524 9.355 1.395 0.0978 -0.1003 0.6934 18874TIP3 H111245 10.578 9.355 1.316 0.8597 2.2217 1.1404 18874TIP3 H211246 10.588 9.347 1.466 -0.3084 0.5666 1.1446 18875TIP3 OH211247 3.156 11.480 18.733 -0.3751 -0.0494 0.2025 18875TIP3 H111248 3.168 11.464 18.639 1.6307 -0.4541 0.4933 18875TIP3 H211249 3.138 11.394 18.770 -0.9693 0.0822 0.2307 18876TIP3 OH211250 7.837 10.295 19.500 -0.0389 0.1872 0.3144 18876TIP3 H111251 7.752 10.261 19.527 -0.5503 0.0510 -1.3561 18876TIP3 H211252 7.894 10.218 19.497 -0.6804 -0.2672 -1.5157 18877TIP3 OH211253 2.873 4.317 19.980 -0.5291 -0.0041 0.5330 18877TIP3 H111254 2.890 4.341 19.889 0.6807 -0.8925 0.4957 18877TIP3 H211255 2.960 4.296 20.016 -1.0195 0.0151 1.8007 18878TIP3 OH211256 10.719 9.717 19.002 -0.7343 0.2148 0.0564 18878TIP3 H111257 10.805 9.748 19.028 -1.9795 2.6114 1.7095 18878TIP3 H211258 10.713 9.629 19.040 -0.2915 1.3793 3.1486 18879TIP3 OH211259 4.752 1.580 1.467 -0.2676 -0.3615 0.1607 18879TIP3 H111260 4.799 1.616 1.542 -1.7861 0.2591 0.8522 18879TIP3 H211261 4.720 1.495 1.497 -1.9489 0.4236 0.6925 18880TIP3 OH211262 3.319 2.990 2.088 0.5101 -0.5737 -0.0830 18880TIP3 H111263 3.266 2.920 2.127 -0.0935 -1.0432 -1.6612 18880TIP3 H211264 3.275 3.010 2.006 1.7407 0.3620 -0.5440 18881TIP3 OH211265 2.922 2.811 20.891 0.0354 -0.7399 0.1214 18881TIP3 H111266 2.879 2.890 20.860 -1.9397 -2.3337 -1.4523 18881TIP3 H211267 2.981 2.786 20.819 0.3958 -0.9090 0.4685 18882TIP3 OH211268 7.978 3.472 21.194 0.5890 0.5564 -0.6820 18882TIP3 H111269 7.943 3.550 21.236 1.8935 0.3155 0.9477 18882TIP3 H211270 7.925 3.461 21.115 -1.2170 1.6715 0.3280 18883TIP3 OH211271 6.236 9.834 1.630 0.2740 0.9804 0.1940 18883TIP3 H111272 6.328 9.846 1.608 0.1396 -0.7377 -1.5466 18883TIP3 H211273 6.193 9.914 1.601 1.1034 1.5314 0.4421 18884TIP3 OH211274 10.240 9.118 1.668 -0.7075 0.4501 -0.1817 18884TIP3 H111275 10.171 9.166 1.622 -0.8117 -0.1660 -0.6859 18884TIP3 H211276 10.230 9.028 1.637 -1.7856 -0.3297 2.1807 18885TIP3 OH211277 10.221 9.437 21.973 -0.7257 0.1846 0.0344 18885TIP3 H111278 10.264 9.522 21.966 2.5049 -1.2164 0.6412 18885TIP3 H211279 10.294 9.374 21.979 -2.9317 -2.6378 -0.3957 18886TIP3 OH211280 9.800 10.656 0.867 0.1095 0.1556 0.5631 18886TIP3 H111281 9.868 10.620 0.809 -0.5004 -1.1875 0.6390 18886TIP3 H211282 9.794 10.593 0.939 -2.2372 -0.5785 -0.1980 18887TIP3 OH211283 10.707 10.049 0.103 0.0458 -0.0603 0.5621 18887TIP3 H111284 10.621 10.073 0.140 -0.7406 -0.8550 -0.6716 18887TIP3 H211285 10.699 10.069 0.010 2.0298 2.0247 0.7407 18888TIP3 OH211286 1.378 0.935 18.309 0.0845 0.1760 0.9683 18888TIP3 H111287 1.315 1.007 18.316 -0.1593 0.3702 -2.0622 18888TIP3 H211288 1.431 0.957 18.232 -1.7138 -4.0347 -1.8601 18889TIP3 OH211289 8.928 8.676 3.090 -0.1248 -0.1602 -0.0486 18889TIP3 H111290 8.956 8.613 3.023 -1.4078 1.0351 -1.8070 18889TIP3 H211291 8.848 8.637 3.126 -0.4221 0.0308 -0.4955 18890TIP3 OH211292 8.602 2.685 21.121 -0.6185 0.1647 -0.0886 18890TIP3 H111293 8.576 2.596 21.096 -0.2522 -0.2211 0.8281 18890TIP3 H211294 8.596 2.685 21.216 2.6530 0.0064 0.2487 18891TIP3 OH211295 1.441 10.234 0.961 0.0315 -0.3674 -0.0960 18891TIP3 H111296 1.443 10.328 0.941 -1.1751 -0.3004 0.0530 18891TIP3 H211297 1.436 10.192 0.875 -1.8173 -0.1931 -0.1091 18892TIP3 OH211298 10.403 2.202 19.279 -0.0530 0.3620 0.0728 18892TIP3 H111299 10.360 2.145 19.215 -1.4601 1.2423 0.2049 18892TIP3 H211300 10.443 2.271 19.225 0.6126 -0.0682 0.0027 18893TIP3 OH211301 3.555 0.337 22.379 0.2302 -0.0731 0.1575 18893TIP3 H111302 3.498 0.412 22.365 -0.0835 -0.1359 1.0311 18893TIP3 H211303 3.615 0.364 22.449 1.9367 0.3472 -1.4055 18894TIP3 OH211304 4.007 4.002 21.381 0.4129 0.3677 -0.0791 18894TIP3 H111305 4.052 3.981 21.299 1.3671 -1.2908 0.8201 18894TIP3 H211306 3.946 3.930 21.395 1.9863 -0.7090 1.8352 18895TIP3 OH211307 0.035 3.628 1.205 -0.4335 0.1654 0.7077 18895TIP3 H111308 0.006 3.718 1.221 -1.8246 0.1635 -1.3818 18895TIP3 H211309 -0.040 3.574 1.231 0.1093 -0.3533 1.2244 18896TIP3 OH211310 7.506 7.236 20.145 -0.1608 0.2958 0.1879 18896TIP3 H111311 7.527 7.156 20.194 1.4273 0.5942 0.0455 18896TIP3 H211312 7.495 7.206 20.055 -1.1758 0.0226 0.3933 18897TIP3 OH211313 4.687 1.249 2.523 -0.4489 0.3050 0.1836 18897TIP3 H111314 4.779 1.223 2.517 -0.4715 0.3372 -0.3815 18897TIP3 H211315 4.639 1.179 2.479 -0.8008 -0.2224 1.3748 18898TIP3 OH211316 9.268 6.927 19.335 -0.6736 0.1048 -0.2629 18898TIP3 H111317 9.239 6.888 19.417 -1.2074 -1.6722 -1.2406 18898TIP3 H211318 9.201 6.902 19.271 1.5190 -1.8075 -2.0123 18899TIP3 OH211319 9.033 4.699 22.168 -0.0186 -0.1480 -0.4432 18899TIP3 H111320 8.984 4.736 22.095 -1.3651 -0.4348 0.2832 18899TIP3 H211321 8.992 4.614 22.183 -0.1386 0.1463 0.9932 18900TIP3 OH211322 6.268 1.665 3.526 -0.5838 0.2572 0.4715 18900TIP3 H111323 6.312 1.729 3.470 0.4679 -2.1311 -1.6303 18900TIP3 H211324 6.338 1.611 3.562 -1.5300 -2.0589 -0.9088 18901TIP3 OH211325 11.107 11.365 19.901 0.0877 0.2041 0.1315 18901TIP3 H111326 11.055 11.392 19.977 0.4512 -1.6788 1.0888 18901TIP3 H211327 11.045 11.369 19.827 -1.0089 -0.5326 0.9850 18902TIP3 OH211328 0.053 2.001 3.332 0.8299 0.5089 -0.7157 18902TIP3 H111329 -0.027 2.053 3.321 0.7822 0.2543 -1.6053 18902TIP3 H211330 0.107 2.053 3.392 0.2462 0.9645 -0.5751 18903TIP3 OH211331 5.247 3.677 1.908 0.4422 -0.3023 0.2307 18903TIP3 H111332 5.185 3.739 1.946 1.1984 -0.1984 1.3239 18903TIP3 H211333 5.199 3.594 1.905 0.2150 -0.2069 0.9910 18904TIP3 OH211334 5.692 0.227 21.440 -0.4822 0.1857 0.3262 18904TIP3 H111335 5.640 0.285 21.384 -0.9615 0.7272 1.3088 18904TIP3 H211336 5.717 0.282 21.514 2.6283 0.3252 -0.7146 18905TIP3 OH211337 10.640 4.039 3.608 -0.0606 -0.0411 0.1096 18905TIP3 H111338 10.656 3.950 3.640 -1.0149 -0.4773 -0.5758 18905TIP3 H211339 10.642 4.031 3.513 -1.1404 0.4720 0.0288 18906TIP3 OH211340 4.112 3.232 3.278 -0.3481 0.3502 0.3183 18906TIP3 H111341 4.025 3.195 3.265 -0.2584 -0.8645 2.5485 18906TIP3 H211342 4.161 3.207 3.200 -1.4347 -0.7803 -0.0421 18907TIP3 OH211343 8.436 9.055 1.202 0.1101 0.1405 0.5143 18907TIP3 H111344 8.479 8.971 1.185 3.1743 1.5783 0.4666 18907TIP3 H211345 8.420 9.092 1.116 -1.2327 -0.3221 0.5359 18908TIP3 OH211346 4.328 8.119 1.128 0.3748 0.3637 -0.2346 18908TIP3 H111347 4.344 8.211 1.110 -0.1641 1.3372 3.4307 18908TIP3 H211348 4.236 8.105 1.103 0.4026 0.8664 -0.6351 18909TIP3 OH211349 11.541 8.691 20.553 -0.0188 0.3238 -0.0387 18909TIP3 H111350 11.554 8.634 20.477 1.2504 -0.2322 0.5552 18909TIP3 H211351 11.462 8.657 20.595 0.9273 -1.3194 0.5208 18910TIP3 OH211352 10.973 4.486 0.413 -0.4757 0.4633 -0.8168 18910TIP3 H111353 11.058 4.460 0.451 -0.2163 -0.1493 -1.7825 18910TIP3 H211354 10.992 4.502 0.321 -0.9353 2.7513 -0.5786 18911TIP3 OH211355 8.429 7.250 20.871 -0.0765 -0.4047 -0.3833 18911TIP3 H111356 8.448 7.171 20.821 -1.3498 -0.4587 -0.8224 18911TIP3 H211357 8.396 7.218 20.955 2.7058 -0.3205 0.8490 18912TIP3 OH211358 4.711 10.705 19.003 0.5235 -0.3092 0.5333 18912TIP3 H111359 4.680 10.780 18.952 0.7482 -0.4675 0.1667 18912TIP3 H211360 4.733 10.639 18.938 0.2132 -0.7391 0.8589 18913TIP3 OH211361 1.227 8.633 20.090 -0.6618 0.4236 0.2957 18913TIP3 H111362 1.177 8.565 20.046 0.9379 -0.5817 -0.0543 18913TIP3 H211363 1.232 8.604 20.181 0.3524 -0.1436 0.0653 18914TIP3 OH211364 8.300 2.233 3.091 0.8565 -0.4113 -0.2488 18914TIP3 H111365 8.261 2.308 3.137 0.8485 -1.2086 1.1157 18914TIP3 H211366 8.270 2.241 3.001 -1.1851 -0.1256 0.3975 18915TIP3 OH211367 6.383 0.358 21.769 -0.4918 -0.1096 0.1964 18915TIP3 H111368 6.288 0.342 21.767 -0.5253 0.1109 -0.7146 18915TIP3 H211369 6.415 0.306 21.842 -1.5317 1.0801 1.5547 18916TIP3 OH211370 7.146 7.895 21.200 -0.4275 0.1240 0.0921 18916TIP3 H111371 7.191 7.828 21.251 -0.1581 1.4546 1.6729 18916TIP3 H211372 7.064 7.910 21.246 0.3870 2.2751 0.9706 18917TIP3 OH211373 3.529 5.420 0.687 0.1177 -0.0366 -0.0974 18917TIP3 H111374 3.597 5.477 0.652 0.7100 0.1882 1.3422 18917TIP3 H211375 3.569 5.333 0.687 0.1212 -0.0353 -0.0048 18918TIP3 OH211376 7.303 0.020 20.891 -0.1102 -0.7859 0.4517 18918TIP3 H111377 7.357 0.078 20.945 -1.6491 -1.3831 2.8044 18918TIP3 H211378 7.348 -0.065 20.895 1.3158 -0.2085 -1.7158 18919TIP3 OH211379 3.588 3.181 19.275 -0.3588 0.5394 0.3732 18919TIP3 H111380 3.499 3.152 19.296 -0.8361 1.7165 0.0669 18919TIP3 H211381 3.641 3.101 19.275 -1.3909 -0.1525 0.7041 18920TIP3 OH211382 10.535 10.586 18.999 0.0610 0.8605 0.2022 18920TIP3 H111383 10.593 10.659 19.021 -0.6591 1.6964 -0.6230 18920TIP3 H211384 10.566 10.514 19.055 3.0593 0.7027 -1.4602 18921TIP3 OH211385 3.169 6.251 19.660 -0.1200 -0.0329 0.1970 18921TIP3 H111386 3.215 6.180 19.615 0.4155 0.1226 0.4946 18921TIP3 H211387 3.128 6.209 19.736 2.5817 0.4169 2.0505 18922TIP3 OH211388 3.869 1.536 3.473 -0.0533 0.5318 0.4914 18922TIP3 H111389 3.907 1.507 3.555 0.2620 1.6055 0.7373 18922TIP3 H211390 3.880 1.461 3.413 0.1592 -0.0670 1.2710 18923TIP3 OH211391 6.093 2.170 21.965 -0.2856 0.3430 0.2154 18923TIP3 H111392 6.140 2.233 21.911 0.9932 -0.1107 0.7579 18923TIP3 H211393 6.096 2.089 21.914 -0.0437 0.1898 0.4721 18924TIP3 OH211394 1.876 4.181 0.270 0.2403 0.3143 -0.1507 18924TIP3 H111395 1.827 4.236 0.209 -1.6493 0.4799 1.4273 18924TIP3 H211396 1.851 4.091 0.246 1.3720 0.2346 -1.1136 18925TIP3 OH211397 4.527 9.442 0.527 -0.4417 0.2813 -0.2264 18925TIP3 H111398 4.513 9.468 0.618 0.9077 0.2028 0.0367 18925TIP3 H211399 4.485 9.510 0.475 0.1783 1.2324 0.4647 18926TIP3 OH211400 7.223 1.325 1.780 -0.2328 -0.2252 0.0358 18926TIP3 H111401 7.248 1.277 1.859 -0.1683 2.2147 1.6027 18926TIP3 H211402 7.245 1.265 1.708 1.0959 -1.9668 1.7675 18927TIP3 OH211403 0.354 2.851 20.794 -0.0034 0.0489 0.2513 18927TIP3 H111404 0.363 2.790 20.867 1.4415 -1.4715 -1.1333 18927TIP3 H211405 0.433 2.906 20.799 -1.5776 2.3506 1.8619 18928TIP3 OH211406 2.745 7.732 20.156 0.9567 0.3248 -0.1499 18928TIP3 H111407 2.698 7.651 20.135 0.8146 0.8289 -1.9895 18928TIP3 H211408 2.838 7.709 20.145 0.9895 0.0955 0.5745 18929TIP3 OH211409 1.867 2.528 21.062 -0.0970 0.2083 -0.3175 18929TIP3 H111410 1.872 2.593 21.132 -0.4700 -2.1536 2.0573 18929TIP3 H211411 1.774 2.506 21.055 0.1703 -1.0593 -0.0958 18930TIP3 OH211412 11.240 4.615 2.543 0.0966 0.0633 -0.5260 18930TIP3 H111413 11.332 4.614 2.569 -0.4357 -0.2146 1.4694 18930TIP3 H211414 11.214 4.523 2.541 -0.5010 0.2007 0.3664 18931TIP3 OH211415 3.370 6.612 0.945 0.3611 -0.2386 -0.1550 18931TIP3 H111416 3.348 6.531 0.899 0.2605 -0.7285 0.7337 18931TIP3 H211417 3.286 6.647 0.975 0.4714 -0.2595 0.1909 18932TIP3 OH211418 10.071 10.074 1.711 -0.5608 -0.5298 0.3030 18932TIP3 H111419 10.072 10.147 1.774 -4.5830 0.4201 -0.4266 18932TIP3 H211420 10.070 9.996 1.765 0.0847 0.1091 1.2686 18933TIP3 OH211421 8.561 4.168 3.240 -0.2199 -0.0071 0.4672 18933TIP3 H111422 8.521 4.248 3.204 -0.3904 0.3476 1.4064 18933TIP3 H211423 8.508 4.148 3.317 0.4683 -0.4270 0.8375 18934TIP3 OH211424 5.483 2.703 0.960 -0.1476 -0.2170 -0.7079 18934TIP3 H111425 5.562 2.749 0.931 -0.5295 0.7958 -0.1870 18934TIP3 H211426 5.411 2.758 0.929 -0.6672 -1.2832 -1.4290 18935TIP3 OH211427 2.993 10.476 0.294 0.3617 -0.6446 -0.5208 18935TIP3 H111428 3.051 10.421 0.241 0.0212 -0.1337 -1.4481 18935TIP3 H211429 2.906 10.464 0.255 0.5088 1.6830 -1.7458 18936TIP3 OH211430 10.197 2.751 22.261 -0.1993 -0.1577 -0.3123 18936TIP3 H111431 10.242 2.723 22.340 -0.1648 -0.0829 -0.3064 18936TIP3 H211432 10.132 2.683 22.245 0.0825 -0.3959 -0.4617 18937TIP3 OH211433 7.342 6.011 18.742 0.3935 0.4940 -0.5253 18937TIP3 H111434 7.401 6.043 18.811 -1.1218 0.4543 0.8680 18937TIP3 H211435 7.360 5.917 18.737 -0.2097 0.2971 0.6096 18938TIP3 OH211436 7.716 8.599 0.071 0.8193 0.3630 -0.2443 18938TIP3 H111437 7.746 8.682 0.035 -1.4586 0.6842 -1.5932 18938TIP3 H211438 7.638 8.622 0.122 0.1888 -0.9191 -0.5873 18939TIP3 OH211439 4.410 5.194 21.005 0.1497 -0.1369 0.3034 18939TIP3 H111440 4.355 5.273 21.007 -0.4458 -0.5556 1.0662 18939TIP3 H211441 4.432 5.179 21.097 0.3088 -0.8241 0.1533 18940TIP3 OH211442 9.120 8.140 3.094 0.1510 -0.6104 0.5460 18940TIP3 H111443 9.054 8.150 3.162 0.5002 2.3107 0.5689 18940TIP3 H211444 9.182 8.076 3.129 -0.6016 -0.4730 2.1945 18941TIP3 OH211445 6.763 1.395 0.219 0.0582 -0.5891 -0.0748 18941TIP3 H111446 6.842 1.421 0.171 -0.1215 -0.2193 -0.1717 18941TIP3 H211447 6.737 1.313 0.178 -0.8832 0.4035 -1.5710 18942TIP3 OH211448 2.256 3.994 19.407 -0.4262 -0.6242 -0.5110 18942TIP3 H111449 2.216 4.054 19.470 -0.7151 -1.4764 0.1471 18942TIP3 H211450 2.294 4.051 19.340 -2.8211 0.2614 -1.2390 18943TIP3 OH211451 7.617 7.010 21.815 -0.2935 -0.1048 -0.3617 18943TIP3 H111452 7.683 6.941 21.804 0.7330 0.8129 -0.1927 18943TIP3 H211453 7.588 7.030 21.726 0.6174 0.3619 -0.5744 18944TIP3 OH211454 5.653 8.862 2.065 -0.7069 0.5638 0.4381 18944TIP3 H111455 5.567 8.904 2.059 -1.0563 -0.2657 -0.8805 18944TIP3 H211456 5.634 8.772 2.089 -0.2190 0.3221 -0.0620 18945TIP3 OH211457 0.747 2.513 19.836 -0.5612 -0.1718 -0.0915 18945TIP3 H111458 0.760 2.437 19.892 -0.7017 0.1279 0.3449 18945TIP3 H211459 0.652 2.523 19.829 -0.6028 -1.2325 -1.7685 18946TIP3 OH211460 0.847 1.669 0.719 -0.1562 -0.0219 0.2691 18946TIP3 H111461 0.847 1.762 0.699 1.0716 -0.1190 -0.2390 18946TIP3 H211462 0.755 1.648 0.737 -0.8333 0.7658 -2.0499 18947TIP3 OH211463 8.978 1.372 1.170 -0.7432 -0.2567 -0.4913 18947TIP3 H111464 9.033 1.307 1.128 0.4509 0.2871 0.1931 18947TIP3 H211465 8.888 1.344 1.151 -0.2934 -2.6064 0.5345 18948TIP3 OH211466 9.926 1.716 3.410 -0.3316 0.1501 -0.1486 18948TIP3 H111467 9.976 1.763 3.344 -0.0031 1.1082 0.7652 18948TIP3 H211468 9.911 1.779 3.480 -0.4908 -0.8889 0.7979 18949TIP3 OH211469 0.154 1.629 19.283 -0.0269 0.6826 -0.1960 18949TIP3 H111470 0.126 1.680 19.207 -0.0177 0.4741 -0.3406 18949TIP3 H211471 0.204 1.691 19.336 0.7020 0.6046 -0.7769 18950TIP3 OH211472 4.462 7.399 21.132 0.8381 0.2100 -0.5392 18950TIP3 H111473 4.538 7.433 21.085 -0.4191 1.5674 -1.6935 18950TIP3 H211474 4.397 7.384 21.063 -0.6295 1.0340 0.6420 18951TIP3 OH211475 9.615 0.403 20.948 0.4181 -0.2186 0.1195 18951TIP3 H111476 9.614 0.497 20.962 1.0820 -0.2738 0.5760 18951TIP3 H211477 9.696 0.386 20.901 0.2701 -0.5535 -0.0174 18952TIP3 OH211478 9.023 11.460 19.638 -0.0512 0.2300 -0.0743 18952TIP3 H111479 9.095 11.518 19.661 -0.5595 -0.1979 3.0686 18952TIP3 H211480 8.952 11.518 19.611 -0.0803 1.0261 1.6182 18953TIP3 OH211481 3.045 8.224 21.245 -0.0238 0.4109 -0.2442 18953TIP3 H111482 2.976 8.287 21.266 0.5992 1.0658 -0.0807 18953TIP3 H211483 3.114 8.244 21.309 -0.0323 -0.8202 0.1753 18954TIP3 OH211484 7.443 4.401 1.783 0.2327 0.3064 -0.0014 18954TIP3 H111485 7.390 4.466 1.830 1.3894 0.6111 0.9453 18954TIP3 H211486 7.407 4.317 1.809 -1.0141 0.5451 -0.9048 18955TIP3 OH211487 11.555 0.964 2.830 0.1295 -0.7575 -0.5355 18955TIP3 H111488 11.596 1.011 2.758 0.0724 -0.8987 -0.6600 18955TIP3 H211489 11.470 1.007 2.842 1.2576 1.1545 1.3233 18956TIP3 OH211490 4.950 6.568 1.120 0.3317 -0.2236 0.1590 18956TIP3 H111491 4.887 6.563 1.192 1.9809 -0.6965 1.6439 18956TIP3 H211492 4.970 6.476 1.100 0.5317 -0.0762 -0.3221 18957TIP3 OH211493 4.168 0.177 20.367 -0.5534 -0.4660 -0.0895 18957TIP3 H111494 4.222 0.200 20.291 -0.6288 1.0680 0.3060 18957TIP3 H211495 4.084 0.221 20.352 -1.6419 -2.5298 -0.5235 18958TIP3 OH211496 4.128 5.348 0.784 0.0565 0.0772 -0.6193 18958TIP3 H111497 4.210 5.389 0.759 0.3605 -0.7241 -0.9792 18958TIP3 H211498 4.085 5.325 0.702 -0.8837 1.1362 -0.4535 18959TIP3 OH211499 6.107 6.461 1.777 0.5475 0.7039 -0.0970 18959TIP3 H111500 6.071 6.413 1.703 -0.1500 -0.3568 0.8987 18959TIP3 H211501 6.182 6.409 1.806 -0.4375 -0.0274 1.2245 18960TIP3 OH211502 8.285 7.096 19.585 0.2307 0.0640 -0.3170 18960TIP3 H111503 8.358 7.039 19.563 -0.1915 -0.8570 0.5317 18960TIP3 H211504 8.290 7.105 19.681 0.1685 1.2972 -0.4149 18961TIP3 OH211505 2.146 3.352 0.418 -0.0186 -0.8692 0.2663 18961TIP3 H111506 2.202 3.308 0.482 -0.5549 0.5219 1.7734 18961TIP3 H211507 2.151 3.445 0.442 -1.2301 -0.4506 -0.9540 18962TIP3 OH211508 0.853 10.074 20.350 0.2757 0.4672 0.4706 18962TIP3 H111509 0.770 10.109 20.317 0.0874 1.1655 1.5976 18962TIP3 H211510 0.836 10.058 20.443 1.5933 1.2268 0.8648 18963TIP3 OH211511 3.249 10.275 20.951 0.0955 -0.5921 0.1381 18963TIP3 H111512 3.327 10.284 20.895 1.2286 -1.1176 1.5672 18963TIP3 H211513 3.276 10.215 21.020 -1.7989 -1.2459 0.3625 18964TIP3 OH211514 5.416 1.278 0.108 -0.3773 0.3082 0.0420 18964TIP3 H111515 5.374 1.327 0.178 -1.8900 -0.2277 -0.4582 18964TIP3 H211516 5.358 1.289 0.033 0.5441 -0.2135 -0.7725 18965TIP3 OH211517 10.646 9.491 0.645 -0.2437 0.2872 0.6082 18965TIP3 H111518 10.570 9.445 0.681 -0.7981 1.3081 0.7619 18965TIP3 H211519 10.718 9.467 0.704 -0.3662 -0.8869 0.3164 18966TIP3 OH211520 4.024 1.509 22.355 0.3633 -0.3036 0.0515 18966TIP3 H111521 3.978 1.425 22.364 -2.2968 0.9650 -0.8667 18966TIP3 H211522 4.054 1.529 22.444 0.0932 -1.6790 0.4906 18967TIP3 OH211523 8.836 11.048 19.456 -0.0697 -0.2969 -0.1754 18967TIP3 H111524 8.827 11.143 19.459 2.3584 -0.0189 0.3492 18967TIP3 H211525 8.874 11.030 19.370 3.7927 -0.2227 1.3356 18968TIP3 OH211526 9.859 4.497 2.757 -0.0583 -0.0914 -0.1251 18968TIP3 H111527 9.852 4.408 2.789 -1.1825 0.6444 1.8766 18968TIP3 H211528 9.928 4.537 2.810 0.2517 0.3006 -0.8119 18969TIP3 OH211529 9.137 1.182 1.067 -0.0038 0.0057 -0.6318 18969TIP3 H111530 9.213 1.174 1.124 0.7601 -0.6662 -1.6912 18969TIP3 H211531 9.086 1.102 1.083 -1.2232 1.0552 1.0398 18970TIP3 OH211532 9.845 2.126 2.800 -0.1288 -0.3296 0.4567 18970TIP3 H111533 9.811 2.058 2.742 -0.3437 0.2424 -0.1030 18970TIP3 H211534 9.799 2.113 2.882 1.1064 -1.9584 0.9369 18971TIP3 OH211535 5.325 10.845 19.995 0.2596 -0.2645 -0.2445 18971TIP3 H111536 5.353 10.921 19.945 0.8454 -0.3145 -0.0065 18971TIP3 H211537 5.386 10.775 19.969 1.5707 0.1005 1.6255 18972TIP3 OH211538 6.467 5.629 2.879 -0.0626 0.0281 0.2130 18972TIP3 H111539 6.373 5.615 2.886 -0.0218 -1.9256 -1.7743 18972TIP3 H211540 6.483 5.640 2.785 1.7332 -0.0840 0.4550 18973TIP3 OH211541 5.089 1.485 1.643 -0.4415 0.1215 -0.3865 18973TIP3 H111542 5.134 1.461 1.724 1.1845 2.0471 -0.6372 18973TIP3 H211543 5.046 1.404 1.614 4.4880 -2.6531 -1.1684 18974TIP3 OH211544 9.631 11.269 2.705 -0.2891 0.2152 0.8661 18974TIP3 H111545 9.665 11.288 2.792 -2.5001 -1.7832 2.2502 18974TIP3 H211546 9.546 11.313 2.702 -0.6233 -0.4641 0.0390 18975TIP3 OH211547 8.188 2.632 1.640 -0.0673 0.4444 0.0461 18975TIP3 H111548 8.230 2.565 1.694 1.3321 -0.3439 -1.8800 18975TIP3 H211549 8.246 2.708 1.646 -0.1151 0.4858 -0.0212 18976TIP3 OH211550 10.319 2.717 0.720 -0.1366 0.5077 -0.8961 18976TIP3 H111551 10.410 2.743 0.736 -0.0350 -0.7968 0.9359 18976TIP3 H211552 10.271 2.800 0.716 0.9052 1.1688 -0.3512 18977TIP3 OH211553 7.395 5.853 20.382 0.2612 -0.0033 -0.0586 18977TIP3 H111554 7.300 5.848 20.378 0.1806 -1.4416 1.8836 18977TIP3 H211555 7.424 5.840 20.292 -1.3533 0.9975 -0.7743 18978TIP3 OH211556 2.578 2.070 19.115 -0.1581 -0.0708 -0.8158 18978TIP3 H111557 2.546 2.089 19.027 -0.2148 1.4744 -0.4953 18978TIP3 H211558 2.663 2.115 19.120 -0.1318 -0.1909 -0.0971 18979TIP3 OH211559 2.108 10.626 2.537 -0.5828 -0.0950 -0.3908 18979TIP3 H111560 2.032 10.595 2.588 0.7407 0.0554 1.8036 18979TIP3 H211561 2.072 10.691 2.478 -2.2155 -0.1852 0.4439 18980TIP3 OH211562 0.204 7.686 0.163 0.2189 -0.1936 0.3236 18980TIP3 H111563 0.193 7.612 0.104 -1.8329 -1.8982 2.5967 18980TIP3 H211564 0.267 7.655 0.228 -0.4722 0.1121 1.1603 18981TIP3 OH211565 8.733 10.482 0.864 0.3736 -0.4475 -0.4148 18981TIP3 H111566 8.639 10.474 0.848 -0.0621 1.0305 1.0638 18981TIP3 H211567 8.740 10.498 0.958 2.0308 0.2940 -0.6253 18982TIP3 OH211568 3.405 2.619 1.910 0.3419 -0.9398 0.3284 18982TIP3 H111569 3.384 2.634 2.002 0.1499 -0.2439 0.1768 18982TIP3 H211570 3.499 2.637 1.904 0.8122 -3.0234 0.7948 18983TIP3 OH211571 3.924 1.191 19.886 0.1593 0.5865 0.1468 18983TIP3 H111572 3.984 1.116 19.883 0.3638 0.7380 -2.8141 18983TIP3 H211573 3.938 1.230 19.972 2.1692 -1.0771 0.6558 18984TIP3 OH211574 8.742 9.342 1.790 0.0833 0.1808 -0.1186 18984TIP3 H111575 8.780 9.413 1.842 3.7369 -0.8162 -1.1558 18984TIP3 H211576 8.797 9.336 1.712 -0.9440 -2.8642 -0.7789 18985TIP3 OH211577 11.388 2.316 3.494 -0.9143 0.4968 -0.0007 18985TIP3 H111578 11.392 2.374 3.418 -0.2991 0.3831 -0.0607 18985TIP3 H211579 11.411 2.371 3.569 0.5294 0.1457 -0.1694 18986TIP3 OH211580 2.834 9.391 22.466 0.0107 -0.3206 0.0921 18986TIP3 H111581 2.890 9.449 22.519 0.5996 -2.5507 2.1246 18986TIP3 H211582 2.779 9.450 22.416 0.3511 2.0235 2.2461 18987TIP3 OH211583 2.552 2.342 0.823 -0.0527 -0.5040 -0.0623 18987TIP3 H111584 2.504 2.321 0.903 1.9365 -2.2732 0.7212 18987TIP3 H211585 2.571 2.436 0.831 -1.2369 -0.3050 0.7346 18988TIP3 OH211586 10.829 8.999 2.719 -0.0176 -0.3096 -0.2381 18988TIP3 H111587 10.769 8.930 2.749 -0.4316 -0.4416 -1.3385 18988TIP3 H211588 10.916 8.967 2.744 -0.1448 -1.5526 -1.2723 18989TIP3 OH211589 0.706 2.061 20.259 -0.4687 -0.1772 -0.8008 18989TIP3 H111590 0.707 2.156 20.253 -0.5520 -0.1390 -0.2504 18989TIP3 H211591 0.623 2.040 20.302 1.1171 -0.2574 2.5437 18990TIP3 OH211592 8.611 8.117 21.356 0.5846 -0.6626 0.5467 18990TIP3 H111593 8.559 8.090 21.432 -0.6100 -1.2802 -0.4528 18990TIP3 H211594 8.601 8.212 21.353 -1.8508 -0.8569 -0.4863 18991TIP3 OH211595 1.195 2.051 2.726 -0.2714 -0.1551 -0.4855 18991TIP3 H111596 1.116 2.104 2.738 -1.2889 -0.8338 -3.3485 18991TIP3 H211597 1.167 1.962 2.749 -0.0058 -0.2229 -0.4293 18992TIP3 OH211598 8.792 4.550 3.208 -0.3614 0.6999 -0.5568 18992TIP3 H111599 8.822 4.461 3.223 0.3437 0.6300 -2.2167 18992TIP3 H211600 8.723 4.563 3.273 1.7545 0.1375 1.9494 18993TIP3 OH211601 10.768 3.384 21.639 -0.0048 -0.3646 -0.2909 18993TIP3 H111602 10.694 3.328 21.661 0.6668 -0.3462 2.3321 18993TIP3 H211603 10.839 3.353 21.696 1.8641 -0.0171 -2.3104 18994TIP3 OH211604 6.337 9.578 1.325 0.4433 -0.0593 0.1793 18994TIP3 H111605 6.264 9.569 1.263 -0.3990 0.9806 0.9859 18994TIP3 H211606 6.329 9.667 1.359 2.6840 0.4271 -0.4105 18995TIP3 OH211607 6.878 2.291 21.718 -0.3601 0.0278 -0.5288 18995TIP3 H111608 6.904 2.244 21.797 2.2269 -1.6385 -2.2208 18995TIP3 H211609 6.960 2.330 21.686 -1.8490 3.1146 -0.9351 18996TIP3 OH211610 10.623 2.952 3.274 -0.1859 0.2788 -0.2852 18996TIP3 H111611 10.625 2.887 3.203 -1.9017 -1.2686 0.9700 18996TIP3 H211612 10.701 2.932 3.326 -0.3306 -0.3620 -0.2957 18997TIP3 OH211613 8.645 8.923 19.504 0.2601 0.4067 0.5085 18997TIP3 H111614 8.668 8.875 19.584 1.7583 -0.2823 -0.2934 18997TIP3 H211615 8.594 8.998 19.535 -0.6853 -0.7722 1.9446 18998TIP3 OH211616 3.924 10.898 1.277 0.4558 -0.8710 -0.4203 18998TIP3 H111617 3.911 10.803 1.273 -1.3548 -0.7990 1.5129 18998TIP3 H211618 4.004 10.909 1.329 2.1755 -1.2876 -2.8349 18999TIP3 OH211619 0.971 2.803 1.666 0.2069 0.0806 -0.5918 18999TIP3 H111620 0.989 2.868 1.598 -0.6249 0.8052 -0.1518 18999TIP3 H211621 0.999 2.846 1.747 -0.3674 -0.0982 -0.2954 19000TIP3 OH211622 1.900 8.315 21.261 0.3241 -0.5246 -0.0404 19000TIP3 H111623 1.978 8.263 21.281 0.3479 -0.0213 1.2934 19000TIP3 H211624 1.828 8.266 21.302 0.1364 -0.2885 -0.0848 19001TIP3 OH211625 6.277 10.470 20.596 -0.1966 -0.1669 -0.3821 19001TIP3 H111626 6.301 10.550 20.643 0.0463 0.1536 -1.0405 19001TIP3 H211627 6.209 10.498 20.534 1.1208 -0.0705 -1.8721 19002TIP3 OH211628 1.443 11.215 0.798 0.9135 0.3807 0.6104 19002TIP3 H111629 1.536 11.209 0.776 1.8022 3.1056 2.9750 19002TIP3 H211630 1.418 11.303 0.771 -1.3992 -0.7034 -1.0627 19003TIP3 OH211631 7.080 8.523 22.089 -0.2226 0.1048 -0.7577 19003TIP3 H111632 7.010 8.583 22.063 -0.1138 -0.3771 -2.2317 19003TIP3 H211633 7.090 8.538 22.183 -1.4806 1.0345 -0.7452 19004TIP3 OH211634 3.338 8.783 20.191 -0.3435 -0.3150 -0.0863 19004TIP3 H111635 3.346 8.847 20.262 0.1772 0.8857 -1.2036 19004TIP3 H211636 3.394 8.816 20.121 -0.7175 -1.5613 -1.0223 19005TIP3 OH211637 3.700 6.710 2.655 -0.2648 0.0701 0.3506 19005TIP3 H111638 3.723 6.670 2.739 0.0969 0.8510 0.6311 19005TIP3 H211639 3.645 6.645 2.612 -0.8898 -0.1394 1.4108 19006TIP3 OH211640 7.969 2.351 22.008 -0.2056 0.3508 -0.0816 19006TIP3 H111641 8.029 2.309 21.947 1.1623 2.1237 -0.0310 19006TIP3 H211642 7.997 2.322 22.094 -0.1230 0.3265 -0.1160 19007TIP3 OH211643 7.475 6.815 2.898 -0.5310 -0.0070 -0.1448 19007TIP3 H111644 7.447 6.770 2.977 -0.2255 1.0919 0.6085 19007TIP3 H211645 7.441 6.904 2.907 1.2232 0.7140 -0.2675 19008TIP3 OH211646 2.614 4.367 21.123 -0.1997 0.5329 0.3104 19008TIP3 H111647 2.536 4.357 21.178 -0.8395 0.9652 -0.4973 19008TIP3 H211648 2.591 4.436 21.062 0.6962 0.4161 -0.1654 19009TIP3 OH211649 11.014 5.290 19.812 0.0762 0.3019 -0.0358 19009TIP3 H111650 11.037 5.199 19.792 0.5465 0.4482 -0.1810 19009TIP3 H211651 10.981 5.325 19.730 -0.8352 0.0536 0.2045 19010TIP3 OH211652 7.817 9.032 2.461 -0.0104 -0.2832 0.3324 19010TIP3 H111653 7.780 8.961 2.409 -1.0112 0.0863 0.5151 19010TIP3 H211654 7.744 9.094 2.472 1.3796 1.9052 -1.7601 19011TIP3 OH211655 10.911 5.386 1.776 0.2910 0.2360 -0.5631 19011TIP3 H111656 10.826 5.385 1.731 0.2359 0.3635 -0.4642 19011TIP3 H211657 10.937 5.478 1.774 -0.7603 0.6401 1.6020 19012TIP3 OH211658 3.582 8.058 2.879 -0.0829 -0.2256 -0.8867 19012TIP3 H111659 3.563 8.068 2.785 0.2738 -1.0817 -1.0625 19012TIP3 H211660 3.537 7.977 2.904 -0.3210 0.0894 -0.2694 19013TIP3 OH211661 4.018 3.851 1.302 0.0128 -0.0379 -0.3293 19013TIP3 H111662 4.069 3.889 1.231 1.6436 0.0234 0.8205 19013TIP3 H211663 3.930 3.838 1.265 0.8223 -0.0583 -2.3467 19014TIP3 OH211664 8.291 6.866 0.406 -0.2628 0.1966 0.3742 19014TIP3 H111665 8.282 6.931 0.336 -0.5175 0.2255 0.4317 19014TIP3 H211666 8.384 6.867 0.428 0.0586 -0.7834 -0.8950 19015TIP3 OH211667 9.827 4.077 2.791 -0.2932 0.6610 0.1869 19015TIP3 H111668 9.737 4.073 2.758 0.9942 2.1489 -4.1960 19015TIP3 H211669 9.865 3.992 2.766 -0.0606 0.6340 0.6243 19016TIP3 OH211670 9.516 10.749 20.438 -0.3650 0.1472 0.1785 19016TIP3 H111671 9.528 10.740 20.343 -1.5485 0.0507 0.0193 19016TIP3 H211672 9.421 10.753 20.449 -0.2159 1.9935 1.1874 19017TIP3 OH211673 5.578 11.206 22.056 0.0083 0.2262 -0.0365 19017TIP3 H111674 5.483 11.204 22.071 0.0919 2.0621 1.0913 19017TIP3 H211675 5.591 11.275 21.991 0.5948 0.4989 0.3528 19018TIP3 OH211676 2.583 10.405 2.291 -0.7600 -0.4495 -0.5156 19018TIP3 H111677 2.510 10.448 2.246 -0.3397 0.0997 -0.6863 19018TIP3 H211678 2.639 10.374 2.220 -0.5680 -0.4083 -0.3813 19019TIP3 OH211679 8.821 4.174 1.386 -0.4794 0.2147 0.3669 19019TIP3 H111680 8.756 4.204 1.449 -0.7407 1.0125 -0.2688 19019TIP3 H211681 8.863 4.254 1.355 0.9680 -0.2940 0.9175 19020TIP3 OH211682 11.375 6.889 19.515 0.4561 -0.2334 0.2126 19020TIP3 H111683 11.416 6.869 19.431 -1.6137 -2.6206 -0.3590 19020TIP3 H211684 11.433 6.850 19.580 0.7075 -0.8291 -0.3484 19021TIP3 OH211685 1.745 10.336 22.269 -0.4055 0.4907 0.1877 19021TIP3 H111686 1.816 10.342 22.333 0.5528 1.1992 -0.9149 19021TIP3 H211687 1.789 10.329 22.185 -1.6532 0.0727 -0.4574 19022TIP3 OH211688 0.088 11.463 0.327 0.1336 -0.8428 0.1673 19022TIP3 H111689 0.066 11.492 0.416 1.0226 -0.1171 0.1653 19022TIP3 H211690 0.099 11.369 0.335 -1.0735 -0.9696 0.5502 19023TIP3 OH211691 2.012 1.040 20.594 0.7223 0.1658 0.4967 19023TIP3 H111692 1.953 1.115 20.582 1.2403 0.8591 2.0140 19023TIP3 H211693 1.971 0.988 20.662 0.6830 -0.6268 -0.1204 19024TIP3 OH211694 5.060 9.568 20.137 -0.2770 1.1228 0.2112 19024TIP3 H111695 5.108 9.596 20.215 1.3188 -0.1674 -0.2381 19024TIP3 H211696 5.118 9.592 20.064 0.3034 -1.5033 -0.2811 19025TIP3 OH211697 7.173 8.148 19.679 0.6093 -0.3165 -0.4493 19025TIP3 H111698 7.140 8.117 19.764 1.8177 -1.8988 -0.4966 19025TIP3 H211699 7.134 8.234 19.668 0.2253 -0.1689 1.6072 19026TIP3 OH211700 10.669 5.819 2.309 -0.2063 -0.3211 -0.1280 19026TIP3 H111701 10.680 5.908 2.275 -0.3924 0.0482 0.7623 19026TIP3 H211702 10.749 5.773 2.282 0.9493 0.7458 1.3360 19027TIP3 OH211703 10.566 5.973 1.962 0.4294 -0.1294 0.1173 19027TIP3 H111704 10.610 6.007 2.040 -1.9120 -0.3566 1.6520 19027TIP3 H211705 10.615 6.010 1.889 2.1480 0.8728 1.6870 19028TIP3 OH211706 10.313 3.684 0.631 0.2071 0.0305 -0.5124 19028TIP3 H111707 10.275 3.692 0.719 0.2174 -1.6864 -0.3219 19028TIP3 H211708 10.386 3.624 0.642 -0.9395 -1.7441 -2.0109 19029TIP3 OH211709 7.172 0.368 0.522 0.0051 -0.3504 -0.2313 19029TIP3 H111710 7.205 0.340 0.437 0.3320 1.9586 -0.9403 19029TIP3 H211711 7.246 0.414 0.562 -1.4092 2.5403 -0.6898 19030TIP3 OH211712 8.422 8.591 19.883 -0.0282 -0.3132 -0.0768 19030TIP3 H111713 8.412 8.682 19.856 -0.6379 -0.4257 -0.2657 19030TIP3 H211714 8.516 8.576 19.884 0.2205 0.9662 2.2132 19031TIP3 OH211715 7.302 2.754 19.304 0.1806 -0.4472 0.1116 19031TIP3 H111716 7.397 2.767 19.304 0.0475 0.5831 0.3377 19031TIP3 H211717 7.278 2.751 19.396 -0.1107 0.1362 0.0586 19032TIP3 OH211718 10.949 4.409 1.643 0.2143 -0.0402 0.1584 19032TIP3 H111719 10.991 4.451 1.567 0.7726 -0.5694 0.1640 19032TIP3 H211720 10.867 4.373 1.608 0.6737 -0.6652 -0.3110 19033TIP3 OH211721 6.574 1.525 21.992 -0.2984 0.3468 0.2011 19033TIP3 H111722 6.576 1.572 21.909 -0.4816 2.1803 1.1779 19033TIP3 H211723 6.653 1.553 22.037 -0.0134 -0.9108 0.5210 19034TIP3 OH211724 10.452 2.389 1.279 0.4045 0.0893 0.2926 19034TIP3 H111725 10.431 2.330 1.351 -1.7064 -0.4885 -0.7207 19034TIP3 H211726 10.517 2.342 1.226 0.4390 -0.3385 0.7190 19035TIP3 OH211727 6.573 7.511 2.926 -0.6089 0.0131 -0.3035 19035TIP3 H111728 6.525 7.548 3.000 -2.4004 1.0207 -1.8824 19035TIP3 H211729 6.528 7.428 2.908 -2.0516 1.0942 -1.9663 19036TIP3 OH211730 10.341 5.310 20.816 0.2834 -0.3023 -0.1619 19036TIP3 H111731 10.260 5.322 20.866 -0.6852 -4.3324 -0.4239 19036TIP3 H211732 10.402 5.270 20.878 0.0035 -2.7123 -1.3083 19037TIP3 OH211733 6.065 5.830 22.305 -0.2291 -0.6490 0.0053 19037TIP3 H111734 6.115 5.903 22.342 0.6807 -1.4984 0.4957 19037TIP3 H211735 6.131 5.765 22.282 -0.9611 -1.0257 -1.1237 19038TIP3 OH211736 8.037 10.890 0.389 0.1390 -0.5638 -0.4739 19038TIP3 H111737 8.015 10.825 0.455 0.6090 -0.0827 0.1598 19038TIP3 H211738 8.117 10.856 0.348 0.6442 -0.1551 0.1714 19039TIP3 OH211739 7.462 4.788 0.373 0.4696 -0.4274 -0.3787 19039TIP3 H111740 7.517 4.731 0.427 2.5111 0.0807 -1.8347 19039TIP3 H211741 7.436 4.859 0.433 1.4043 -0.6755 0.3551 19040TIP3 OH211742 3.588 2.236 20.379 -0.1663 -0.0987 0.7033 19040TIP3 H111743 3.545 2.210 20.297 -1.5022 -0.4038 1.4746 19040TIP3 H211744 3.530 2.303 20.416 0.4844 0.1161 1.3439 19041TIP3 OH211745 9.832 10.914 19.988 0.0260 -0.2583 -1.0139 19041TIP3 H111746 9.805 10.930 20.078 2.5203 0.4713 -0.3203 19041TIP3 H211747 9.861 11.000 19.956 0.9378 -0.8486 -1.8565 19042TIP3 OH211748 2.978 4.030 3.405 -0.4107 0.0070 0.5319 19042TIP3 H111749 2.946 4.012 3.494 -0.0818 1.0534 0.8795 19042TIP3 H211750 3.001 4.122 3.407 1.1166 -0.3366 -0.1791 19043TIP3 OH211751 6.758 10.371 18.683 -0.3040 -0.1616 -0.2097 19043TIP3 H111752 6.829 10.332 18.733 0.1813 -1.9197 -2.1398 19043TIP3 H211753 6.682 10.315 18.702 0.2428 -1.8398 -2.4845 19044TIP3 OH211754 4.002 0.308 20.098 0.5144 0.0397 0.1465 19044TIP3 H111755 3.931 0.370 20.118 -0.5108 -0.8623 -0.5437 19044TIP3 H211756 3.975 0.226 20.140 -0.5668 -1.2511 -2.7439 19045TIP3 OH211757 8.474 7.587 1.616 -0.1248 0.2681 0.1243 19045TIP3 H111758 8.520 7.541 1.686 -2.8026 -1.3623 0.9566 19045TIP3 H211759 8.445 7.517 1.557 -1.4438 1.1866 -0.3657 19046TIP3 OH211760 0.314 1.481 2.171 0.1622 0.0906 0.6169 19046TIP3 H111761 0.291 1.458 2.081 -0.3862 -0.7133 0.9434 19046TIP3 H211762 0.407 1.504 2.168 0.4230 -0.9695 0.0257 19047TIP3 OH211763 1.237 3.719 18.844 0.1426 -0.0216 0.6550 19047TIP3 H111764 1.257 3.642 18.790 1.0658 1.0168 -0.5665 19047TIP3 H211765 1.247 3.793 18.784 -1.5707 1.0192 1.5691 19048TIP3 OH211766 4.442 0.574 19.646 -0.7251 -0.2666 -0.0811 19048TIP3 H111767 4.377 0.578 19.716 -0.0552 -0.9536 0.6115 19048TIP3 H211768 4.519 0.619 19.683 -1.0552 1.2992 -1.1999 19049TIP3 OH211769 0.605 9.375 20.740 0.5637 0.2468 0.1966 19049TIP3 H111770 0.548 9.326 20.800 0.0260 0.2794 -0.2795 19049TIP3 H211771 0.549 9.396 20.666 1.4591 -0.6224 -0.7632 19050TIP3 OH211772 6.649 0.818 0.609 -0.5361 0.7410 0.4196 19050TIP3 H111773 6.629 0.725 0.616 -2.5137 1.1635 1.2448 19050TIP3 H211774 6.722 0.833 0.669 -0.5586 -0.1828 0.6832 19051TIP3 OH211775 6.883 5.989 19.265 0.1866 0.4047 0.6175 19051TIP3 H111776 6.942 5.916 19.251 0.5653 0.4341 1.9014 19051TIP3 H211777 6.833 5.965 19.343 -1.9184 0.1301 -0.7310 19052TIP3 OH211778 6.016 2.365 19.739 0.1070 -0.4479 -0.1691 19052TIP3 H111779 6.057 2.326 19.662 0.5775 -0.5559 0.1299 19052TIP3 H211780 6.027 2.299 19.808 -0.8540 -0.6169 -0.1603 19053TIP3 OH211781 7.667 2.606 18.859 0.1227 0.1192 -0.4639 19053TIP3 H111782 7.728 2.537 18.884 0.1710 0.8534 1.7176 19053TIP3 H211783 7.596 2.560 18.815 0.9483 -1.0955 -0.5893 19054TIP3 OH211784 8.954 10.938 2.500 0.2698 0.1236 0.1355 19054TIP3 H111785 8.953 11.033 2.497 0.3433 0.1507 0.7516 19054TIP3 H211786 8.948 10.910 2.409 -1.0778 0.7048 0.0346 19055TIP3 OH211787 6.904 3.920 2.273 0.6245 0.5573 0.3614 19055TIP3 H111788 6.978 3.860 2.271 0.0853 -0.1210 -0.1979 19055TIP3 H211789 6.888 3.940 2.180 1.4997 2.4847 0.5804 19056TIP3 OH211790 9.123 3.151 1.857 -0.0732 -0.1621 -0.2553 19056TIP3 H111791 9.100 3.085 1.922 -2.4846 -0.3917 -1.2722 19056TIP3 H211792 9.145 3.101 1.779 2.2852 0.1422 0.1199 19057TIP3 OH211793 5.688 6.465 3.378 -0.2696 0.0438 0.2641 19057TIP3 H111794 5.768 6.475 3.429 -0.7031 -0.3438 1.0384 19057TIP3 H211795 5.678 6.371 3.366 -0.5230 0.0977 0.0418 19058TIP3 OH211796 4.382 0.259 22.548 -0.0641 -0.1588 -0.3346 19058TIP3 H111797 4.310 0.315 22.521 -0.3102 -0.2909 0.0407 19058TIP3 H211798 4.397 0.201 22.474 -0.9381 -0.7275 -0.0700 19059TIP3 OH211799 9.093 2.530 20.222 0.1570 -0.5532 0.2807 19059TIP3 H111800 8.999 2.515 20.227 0.1403 -0.1954 1.1830 19059TIP3 H211801 9.105 2.620 20.253 0.9394 -1.1100 1.7106 19060TIP3 OH211802 10.480 3.996 2.599 -0.9428 -0.8483 0.1050 19060TIP3 H111803 10.451 4.086 2.583 -0.2108 -0.6370 -0.0663 19060TIP3 H211804 10.460 3.950 2.517 0.5106 -0.3583 -0.5519 19061TIP3 OH211805 6.143 1.329 2.212 -0.0271 0.0967 -0.2631 19061TIP3 H111806 6.106 1.293 2.293 -1.4853 -0.3684 -1.0917 19061TIP3 H211807 6.068 1.337 2.153 1.0339 0.1998 -1.6526 19062TIP3 OH211808 10.040 10.566 22.140 1.0271 -0.2789 0.2568 19062TIP3 H111809 9.967 10.624 22.117 0.2695 -1.0431 0.7156 19062TIP3 H211810 10.033 10.554 22.234 1.7805 -0.3290 0.3136 19063TIP3 OH211811 5.828 2.962 3.354 0.0541 0.1350 0.4066 19063TIP3 H111812 5.870 2.917 3.427 0.8103 1.8250 1.0765 19063TIP3 H211813 5.855 2.914 3.276 -0.9593 -1.8612 1.2073 19064TIP3 OH211814 9.847 9.473 22.483 0.7995 0.2309 0.2482 19064TIP3 H111815 9.891 9.450 22.566 -0.3622 -3.0267 0.0982 19064TIP3 H211816 9.871 9.403 22.423 0.6302 1.8866 -1.8960 19065TIP3 OH211817 0.617 2.261 18.317 -0.3813 0.5477 -0.3071 19065TIP3 H111818 0.700 2.260 18.269 -0.1566 -1.4096 0.0363 19065TIP3 H211819 0.617 2.344 18.364 1.8975 0.1810 0.4754 19066TIP3 OH211820 0.746 8.862 0.735 0.2759 1.0211 -0.1141 19066TIP3 H111821 0.695 8.793 0.778 2.1269 -0.4400 -0.1344 19066TIP3 H211822 0.717 8.861 0.644 0.2835 0.2538 -0.1141 19067TIP3 OH211823 10.913 0.546 22.291 0.4075 -0.6370 -0.0431 19067TIP3 H111824 10.961 0.560 22.210 2.4792 -0.4008 1.1491 19067TIP3 H211825 10.865 0.465 22.277 0.7260 -0.5967 -1.5009 19068TIP3 OH211826 5.252 11.083 19.324 -0.6465 0.4043 -0.1695 19068TIP3 H111827 5.159 11.098 19.339 -1.1663 -1.9003 -0.7538 19068TIP3 H211828 5.284 11.165 19.286 -2.6066 0.9553 -0.7160 19069TIP3 OH211829 10.692 4.528 20.365 -0.4899 0.1525 0.3444 19069TIP3 H111830 10.688 4.622 20.381 -1.2938 -0.0791 1.7113 19069TIP3 H211831 10.641 4.490 20.437 -0.9109 -1.2716 -0.6721 19070TIP3 OH211832 0.312 1.558 22.087 0.0286 0.1351 1.0844 19070TIP3 H111833 0.266 1.488 22.041 1.4660 0.5601 -1.1699 19070TIP3 H211834 0.404 1.543 22.066 0.6293 1.1377 2.8313 19071TIP3 OH211835 3.909 4.444 1.218 -0.0440 -0.1502 -0.0048 19071TIP3 H111836 3.914 4.540 1.214 0.1485 -0.1806 -0.8404 19071TIP3 H211837 3.837 4.426 1.278 1.0485 0.4896 1.5773 19072TIP3 OH211838 4.398 3.478 21.686 -0.0637 0.4620 -0.8570 19072TIP3 H111839 4.334 3.422 21.642 0.3109 0.5315 -1.5024 19072TIP3 H211840 4.369 3.567 21.666 -1.7647 0.5954 1.7399 19073TIP3 OH211841 10.836 1.567 2.985 -0.6995 0.1121 0.5521 19073TIP3 H111842 10.847 1.660 2.969 0.9885 0.2049 1.9619 19073TIP3 H211843 10.834 1.528 2.898 -0.0384 1.3386 -0.0380 19074TIP3 OH211844 7.750 4.149 2.010 0.3872 0.0112 0.0839 19074TIP3 H111845 7.795 4.204 1.945 -0.8428 -1.8929 -2.5323 19074TIP3 H211846 7.820 4.117 2.067 1.4658 1.9783 -0.0421 19075TIP3 OH211847 8.067 8.398 0.713 0.0024 0.2999 0.1505 19075TIP3 H111848 8.049 8.304 0.706 -0.6610 0.4673 -0.5302 19075TIP3 H211849 8.021 8.426 0.792 -0.5934 0.2237 -0.1631 19076TIP3 OH211850 5.158 6.505 2.330 0.1298 -0.2196 -0.0381 19076TIP3 H111851 5.175 6.466 2.245 -0.5329 -0.7140 0.0478 19076TIP3 H211852 5.243 6.504 2.374 1.0329 2.2319 -1.5453 19077TIP3 OH211853 10.070 1.610 20.945 0.1471 0.4042 0.4668 19077TIP3 H111854 10.109 1.696 20.957 -0.3117 0.3838 2.2860 19077TIP3 H211855 9.988 1.613 20.995 -0.0050 -1.0062 0.3477 19078TIP3 OH211856 10.169 1.807 21.695 0.5497 -0.4975 0.1875 19078TIP3 H111857 10.217 1.848 21.767 -0.2486 -0.7837 0.9084 19078TIP3 H211858 10.234 1.752 21.651 1.7810 1.8679 -1.1272 19079TIP3 OH211859 3.008 4.061 21.097 0.3283 -0.4261 -0.5256 19079TIP3 H111860 3.041 4.131 21.040 -0.4048 0.7117 0.4015 19079TIP3 H211861 2.927 4.032 21.055 0.8419 -1.0257 -1.1279 19080TIP3 OH211862 0.875 2.043 1.410 -0.4005 -0.0893 -0.3343 19080TIP3 H111863 0.956 2.004 1.444 -0.5133 0.0135 0.0646 19080TIP3 H211864 0.824 2.063 1.489 -0.9450 -0.4364 -0.5930 19081TIP3 OH211865 6.018 10.423 21.803 -0.1025 0.1170 -0.3664 19081TIP3 H111866 6.076 10.348 21.805 1.2582 1.1317 -0.3443 19081TIP3 H211867 6.032 10.467 21.887 -0.7017 0.5284 -0.4669 19082TIP3 OH211868 8.502 11.229 2.406 0.5375 -0.2274 -0.2228 19082TIP3 H111869 8.484 11.210 2.314 0.1640 -0.2812 -0.1386 19082TIP3 H211870 8.591 11.195 2.420 -0.8810 -4.1041 0.5197 19083TIP3 OH211871 10.850 6.504 3.281 0.1005 0.0490 -0.2684 19083TIP3 H111872 10.879 6.502 3.372 -0.2992 -0.1136 -0.1413 19083TIP3 H211873 10.757 6.481 3.285 0.6411 -2.7186 -0.9334 19084TIP3 OH211874 6.375 6.852 22.057 -0.1113 -0.4320 -0.5708 19084TIP3 H111875 6.347 6.787 22.121 0.2219 -0.2488 -0.2280 19084TIP3 H211876 6.382 6.933 22.108 0.4129 -0.3426 -0.7780 19085TIP3 OH211877 0.628 6.799 19.638 0.5000 0.4149 -0.1215 19085TIP3 H111878 0.700 6.817 19.577 1.5917 1.2369 1.3640 19085TIP3 H211879 0.621 6.878 19.691 -0.1291 -0.4578 1.1338 19086TIP3 OH211880 6.345 5.812 2.076 -0.1394 0.3222 0.0970 19086TIP3 H111881 6.384 5.809 1.989 0.0664 -2.7019 0.2161 19086TIP3 H211882 6.255 5.842 2.061 -0.9323 -2.5448 -1.6015 19087TIP3 OH211883 11.334 9.667 1.721 -0.1611 0.0558 0.0650 19087TIP3 H111884 11.404 9.602 1.730 -0.6920 -0.4193 0.8724 19087TIP3 H211885 11.379 9.748 1.698 0.8779 0.2321 2.4932 19088TIP3 OH211886 11.416 2.134 3.276 0.2824 -0.3639 0.2561 19088TIP3 H111887 11.335 2.085 3.262 1.1658 -1.7251 -0.3906 19088TIP3 H211888 11.393 2.202 3.339 -1.6877 0.2063 -1.0006 19089TIP3 OH211889 7.478 10.444 0.566 0.5652 -0.0435 -0.0794 19089TIP3 H111890 7.556 10.496 0.543 0.3992 0.1234 -0.2711 19089TIP3 H211891 7.407 10.508 0.570 0.1378 -0.3895 -1.4145 19090TIP3 OH211892 3.745 9.369 20.659 -0.0166 -0.0150 -0.1063 19090TIP3 H111893 3.766 9.305 20.592 -0.9090 0.3006 -0.7021 19090TIP3 H211894 3.823 9.372 20.715 0.7578 -0.2442 -1.1478 19091TIP3 OH211895 4.871 0.559 19.162 -0.0713 -0.2063 -0.7146 19091TIP3 H111896 4.919 0.490 19.208 0.4793 0.2095 -0.6688 19091TIP3 H211897 4.929 0.635 19.164 0.0143 -0.2107 -2.2166 19092TIP3 OH211898 5.627 2.996 2.073 0.7109 0.3481 0.0137 19092TIP3 H111899 5.659 2.987 1.983 -1.1053 -0.2202 -0.6292 19092TIP3 H211900 5.705 2.989 2.128 1.6383 -1.2106 -1.4248 19093TIP3 OH211901 1.401 1.209 21.526 -0.2758 0.0922 0.4040 19093TIP3 H111902 1.393 1.231 21.619 -0.5656 0.3001 0.3306 19093TIP3 H211903 1.402 1.113 21.524 -2.0969 0.0378 0.4850 19094TIP3 OH211904 6.783 0.812 20.318 -0.3353 0.1376 -0.0018 19094TIP3 H111905 6.725 0.746 20.357 -0.7280 0.2937 -0.3089 19094TIP3 H211906 6.869 0.794 20.355 -0.5740 -0.1252 0.4323 19095TIP3 OH211907 7.732 11.412 1.644 -0.5330 -0.4818 0.0240 19095TIP3 H111908 7.777 11.348 1.699 -0.5970 -1.6933 -1.2643 19095TIP3 H211909 7.675 11.359 1.588 0.4266 0.5434 -2.0460 19096TIP3 OH211910 2.005 4.479 21.957 -0.5233 0.3735 -0.4421 19096TIP3 H111911 2.084 4.514 21.997 -0.3875 -1.3187 0.8708 19096TIP3 H211912 1.935 4.538 21.987 0.2131 2.1507 -1.9747 19097TIP3 OH211913 7.325 0.314 20.057 -0.1962 0.5948 -0.6835 19097TIP3 H111914 7.243 0.282 20.094 -0.6058 0.0483 -1.9957 19097TIP3 H211915 7.313 0.408 20.050 -1.4931 0.3511 -2.5639 19098TIP3 OH211916 8.686 0.483 1.694 0.7350 -0.5753 -0.1755 19098TIP3 H111917 8.605 0.439 1.668 -0.4137 0.9661 0.6482 19098TIP3 H211918 8.755 0.420 1.674 -0.8148 -2.7058 0.8572 19099TIP3 OH211919 8.311 8.700 21.715 -0.4371 -0.2546 -0.5397 19099TIP3 H111920 8.372 8.755 21.665 -0.4447 0.2738 0.0114 19099TIP3 H211921 8.366 8.630 21.750 -0.1322 0.2216 -0.0435 19100TIP3 OH211922 2.849 10.346 21.376 -0.1557 -0.1730 0.0324 19100TIP3 H111923 2.883 10.426 21.417 0.1712 -0.9128 1.2622 19100TIP3 H211924 2.756 10.364 21.362 -0.6482 -0.3566 2.4784 19101TIP3 OH211925 7.286 5.080 20.142 0.2044 -0.5121 -0.2110 19101TIP3 H111926 7.337 5.007 20.106 0.2166 -0.2815 -0.6783 19101TIP3 H211927 7.225 5.039 20.203 -0.1907 -0.9860 -0.9059 19102TIP3 OH211928 0.598 2.647 3.318 -0.4256 0.6077 0.4167 19102TIP3 H111929 0.674 2.608 3.275 -1.1000 0.3344 -0.5494 19102TIP3 H211930 0.635 2.692 3.394 0.7157 0.5410 -0.0699 19103TIP3 OH211931 0.969 6.968 1.087 -0.2296 0.3103 -0.3330 19103TIP3 H111932 0.920 7.048 1.068 -1.5855 -0.9921 -2.7251 19103TIP3 H211933 1.015 6.947 1.006 -0.2771 -1.5888 0.0821 19104TIP3 OH211934 4.044 1.276 0.576 0.0036 -0.0948 0.1015 19104TIP3 H111935 4.018 1.239 0.660 1.6520 -0.0948 0.6543 19104TIP3 H211936 3.993 1.229 0.511 -1.4855 0.0738 1.1065 19105TIP3 OH211937 11.053 4.101 1.575 -0.1606 0.0126 0.5239 19105TIP3 H111938 10.958 4.090 1.578 -0.3250 0.9983 -0.4054 19105TIP3 H211939 11.073 4.156 1.650 -0.5986 1.4308 -0.3585 19106TIP3 OH211940 7.169 0.451 20.924 0.3457 -0.3857 -0.1734 19106TIP3 H111941 7.090 0.504 20.929 0.9940 0.7429 -1.1253 19106TIP3 H211942 7.149 0.383 20.860 -0.0278 -0.4322 -0.0078 19107TIP3 OH211943 10.260 7.893 1.486 0.4822 0.5187 -0.3912 19107TIP3 H111944 10.340 7.944 1.472 0.7926 -0.0046 -0.5414 19107TIP3 H211945 10.201 7.923 1.416 0.1728 1.6281 0.3148 19108TIP3 OH211946 9.222 4.751 20.364 -0.1468 -0.1621 -0.4432 19108TIP3 H111947 9.271 4.832 20.362 0.5997 -0.6094 -0.4863 19108TIP3 H211948 9.251 4.702 20.287 0.4306 -1.0400 0.2974 19109TIP3 OH211949 5.789 5.105 20.206 -0.3730 0.0649 -0.1840 19109TIP3 H111950 5.842 5.032 20.238 -1.6442 -0.6966 0.2263 19109TIP3 H211951 5.853 5.164 20.165 0.8205 -0.7045 0.4971 19110TIP3 OH211952 8.825 0.480 0.778 0.0786 -0.6653 0.0801 19110TIP3 H111953 8.795 0.564 0.744 -1.9981 -1.4634 -0.2289 19110TIP3 H211954 8.824 0.490 0.873 0.8196 -0.0454 0.0286 19111TIP3 OH211955 8.003 6.217 20.316 0.2417 0.0191 0.2260 19111TIP3 H111956 7.911 6.203 20.295 0.0462 -0.4541 1.3730 19111TIP3 H211957 8.031 6.137 20.360 1.0876 0.3282 0.2744 19112TIP3 OH211958 10.528 9.896 21.627 0.5906 0.4391 -0.5017 19112TIP3 H111959 10.528 9.961 21.697 0.0643 -0.2894 0.1863 19112TIP3 H211960 10.599 9.836 21.649 0.8335 0.5631 -0.9319 19113TIP3 OH211961 8.992 5.271 18.928 -0.2391 0.5816 0.1030 19113TIP3 H111962 8.972 5.188 18.884 1.1186 0.9252 -1.2132 19113TIP3 H211963 8.938 5.336 18.883 1.5145 1.0168 -1.4755 19114TIP3 OH211964 4.789 10.052 1.513 -0.4849 0.5972 -0.3243 19114TIP3 H111965 4.864 10.034 1.457 -1.9057 -0.2391 -2.0503 19114TIP3 H211966 4.817 10.023 1.600 1.6246 1.5326 -0.6371 19115TIP3 OH211967 6.779 3.536 1.931 0.0901 0.4702 0.3812 19115TIP3 H111968 6.747 3.610 1.983 1.9824 1.0023 0.8834 19115TIP3 H211969 6.874 3.547 1.932 0.4044 -1.8920 0.3255 19116TIP3 OH211970 9.155 4.738 0.385 -0.1965 0.4469 0.4237 19116TIP3 H111971 9.242 4.744 0.344 0.0346 -0.4788 0.7548 19116TIP3 H211972 9.134 4.645 0.382 -1.5769 0.7479 -0.4440 19117TIP3 OH211973 8.035 7.917 22.426 -0.3666 0.1750 0.0934 19117TIP3 H111974 8.116 7.951 22.464 0.6979 -0.0337 -1.8666 19117TIP3 H211975 8.035 7.950 22.336 -1.9530 -0.6767 -0.2518 19118TIP3 OH211976 4.732 6.553 1.329 0.4724 -0.0228 0.0892 19118TIP3 H111977 4.730 6.552 1.425 -2.2670 -0.2892 0.1037 19118TIP3 H211978 4.696 6.639 1.306 0.3695 -0.2809 -0.7202 19119TIP3 OH211979 10.161 0.588 18.572 -0.8209 -0.1123 -0.4480 19119TIP3 H111980 10.125 0.552 18.491 -1.1751 -0.2871 -0.2167 19119TIP3 H211981 10.141 0.682 18.568 -1.9542 -0.3116 0.0017 19120TIP3 OH211982 5.350 2.028 21.908 0.2685 0.0721 -0.0036 19120TIP3 H111983 5.426 2.080 21.881 -0.1895 0.5917 -0.3218 19120TIP3 H211984 5.288 2.037 21.835 -0.1057 -0.3391 0.2582 19121TIP3 OH211985 10.345 1.043 21.641 -0.2519 -0.6604 -0.0767 19121TIP3 H111986 10.321 1.017 21.552 2.0515 0.2433 -1.0540 19121TIP3 H211987 10.419 0.987 21.664 -0.4662 -0.5040 1.0571 19122TIP3 OH211988 7.601 4.737 20.506 0.3177 0.0621 -0.1393 19122TIP3 H111989 7.620 4.803 20.439 0.7955 -0.7166 -0.7903 19122TIP3 H211990 7.685 4.723 20.550 -0.0738 0.8552 0.9139 19123TIP3 OH211991 7.333 2.238 19.612 -0.4718 -0.1112 0.0090 19123TIP3 H111992 7.290 2.279 19.687 0.4927 -0.8312 0.9819 19123TIP3 H211993 7.261 2.211 19.555 -1.2209 0.2752 0.7539 19124TIP3 OH211994 0.198 11.180 3.233 -0.0484 -0.4063 0.4440 19124TIP3 H111995 0.260 11.114 3.202 2.6074 1.9837 0.1552 19124TIP3 H211996 0.204 11.176 3.328 1.6060 0.5694 0.4315 19125TIP3 OH211997 7.001 3.490 1.551 -0.4277 0.1769 0.3065 19125TIP3 H111998 7.094 3.506 1.533 0.2282 -0.7347 2.5919 19125TIP3 H211999 6.965 3.577 1.570 -0.1383 0.5650 -0.8243 19126TIP3 OH212000 8.692 0.904 21.125 0.3551 -0.6288 0.2678 19126TIP3 H112001 8.601 0.897 21.098 -0.3163 -1.4530 2.5913 19126TIP3 H212002 8.695 0.870 21.214 2.4617 1.6900 1.2200 19127TIP3 OH212003 8.607 5.327 0.600 0.5093 -0.1924 -0.1040 19127TIP3 H112004 8.543 5.317 0.670 1.3561 0.0907 0.7258 19127TIP3 H212005 8.659 5.247 0.603 0.9132 0.0709 -0.0255 19128TIP3 OH212006 10.193 7.693 21.503 0.1670 -0.0193 -0.0452 19128TIP3 H112007 10.216 7.606 21.470 0.1255 0.2091 -0.6896 19128TIP3 H212008 10.123 7.676 21.566 -0.9567 -0.3343 -1.3127 19129TIP3 OH212009 0.513 3.143 1.486 -0.7700 -0.0157 -0.4760 19129TIP3 H112010 0.530 3.229 1.448 -2.2432 0.2516 -0.5979 19129TIP3 H212011 0.600 3.110 1.511 -0.0607 0.9986 -1.4814 19130TIP3 OH212012 7.862 8.349 20.288 -0.0015 -0.2515 0.2264 19130TIP3 H112013 7.780 8.305 20.309 -0.2079 0.1891 0.3620 19130TIP3 H212014 7.885 8.396 20.368 0.6541 -0.7790 0.3540 19131TIP3 OH212015 10.970 9.397 22.428 -0.0174 -0.4285 -0.5442 19131TIP3 H112016 11.034 9.329 22.451 0.2368 0.1423 0.5036 19131TIP3 H212017 11.016 9.479 22.446 -1.2976 -0.0061 1.0035 19132TIP3 OH212018 11.017 3.696 0.556 -0.2143 -0.4895 -0.2269 19132TIP3 H112019 11.081 3.669 0.621 -0.7971 -1.8923 -0.2081 19132TIP3 H212020 11.070 3.725 0.481 0.4659 -1.9806 -0.3582 19133TIP3 OH212021 8.618 5.491 22.502 0.3143 -0.6355 0.2482 19133TIP3 H112022 8.534 5.516 22.541 1.4248 -1.3058 3.3197 19133TIP3 H212023 8.623 5.397 22.514 1.8120 -0.5130 0.7569 19134TIP3 OH212024 7.049 5.908 19.619 0.0204 0.0900 -0.4499 19134TIP3 H112025 7.098 5.959 19.555 -0.3834 -0.4803 -1.2305 19134TIP3 H212026 6.958 5.915 19.590 -0.3382 0.8004 0.7420 19135TIP3 OH212027 4.409 5.634 19.785 0.1517 0.4469 -0.1058 19135TIP3 H112028 4.478 5.697 19.764 0.7301 -0.2274 -0.2457 19135TIP3 H212029 4.329 5.675 19.754 0.2585 1.9290 1.4143 19136TIP3 OH212030 5.337 0.050 1.702 0.3575 0.3201 -0.1421 19136TIP3 H112031 5.395 0.044 1.626 0.9492 -0.1129 0.3305 19136TIP3 H212032 5.395 0.071 1.775 -0.3152 1.5218 0.0654 19137TIP3 OH212033 0.436 2.042 20.328 0.2392 -0.2058 -0.7377 19137TIP3 H112034 0.420 1.970 20.389 0.6124 -0.0229 -0.4185 19137TIP3 H212035 0.380 2.022 20.253 -1.2052 0.2437 0.1784 19138TIP3 OH212036 8.304 0.040 19.596 0.2560 0.1176 -0.1716 19138TIP3 H112037 8.343 0.118 19.637 0.0235 0.1660 -0.0408 19138TIP3 H212038 8.299 -0.024 19.666 -2.6044 1.0707 0.5964 19139TIP3 OH212039 5.080 2.312 0.765 -0.7533 0.2781 0.0626 19139TIP3 H112040 5.104 2.231 0.721 0.3888 -0.5777 2.1072 19139TIP3 H212041 4.987 2.324 0.746 -0.5531 -0.6251 -1.5885 19140TIP3 OH212042 0.253 5.899 22.235 0.2734 -0.2192 0.3680 19140TIP3 H112043 0.257 5.811 22.273 1.0672 -0.2372 0.2678 19140TIP3 H212044 0.317 5.949 22.286 1.8619 -0.4084 -1.3309 19141TIP3 OH212045 0.531 3.358 1.987 0.1840 -0.3032 -0.0000 19141TIP3 H112046 0.506 3.355 1.895 0.8099 -1.4211 -0.1504 19141TIP3 H212047 0.623 3.384 1.986 -0.2400 1.3143 0.4156 19142TIP3 OH212048 6.691 0.868 21.962 -0.1411 -0.2194 0.2992 19142TIP3 H112049 6.766 0.911 21.921 -1.6988 0.7999 -1.6467 19142TIP3 H212050 6.662 0.803 21.899 -0.8799 -0.6211 1.0247 19143TIP3 OH212051 3.258 3.359 1.840 -0.2622 -0.3257 -0.1419 19143TIP3 H112052 3.175 3.341 1.795 -0.3706 -0.3831 0.0771 19143TIP3 H212053 3.231 3.391 1.927 -0.0792 1.0598 -0.5697 19144TIP3 OH212054 9.112 5.698 1.762 -0.0784 0.2925 0.6713 19144TIP3 H112055 9.128 5.728 1.672 -0.5523 0.2773 0.5803 19144TIP3 H212056 9.172 5.624 1.773 0.6672 0.8812 0.6925 19145TIP3 OH212057 6.403 8.652 0.705 0.3749 -0.2244 0.1139 19145TIP3 H112058 6.425 8.566 0.742 0.8166 -0.5935 -0.9677 19145TIP3 H212059 6.410 8.640 0.610 -1.4505 0.4947 -0.1503 19146TIP3 OH212060 10.166 1.406 4.145 0.6932 -0.3676 0.2321 19146TIP3 H112061 10.212 1.333 4.187 1.1590 -1.4748 -2.0420 19146TIP3 H212062 10.230 1.477 4.143 0.9235 -0.5569 0.6507 19147TIP3 OH212063 9.366 6.865 2.244 0.0007 0.0631 0.4521 19147TIP3 H112064 9.345 6.826 2.159 -0.6572 -1.5994 1.3388 19147TIP3 H212065 9.458 6.843 2.257 0.8978 2.5519 -0.9219 19148TIP3 OH212066 9.086 6.850 3.319 -0.1696 0.0387 -0.2718 19148TIP3 H112067 9.094 6.827 3.412 0.3371 1.1001 -0.0301 19148TIP3 H212068 9.081 6.766 3.274 -1.3288 -0.4906 0.7824 19149TIP3 OH212069 5.725 4.793 1.830 -0.3354 -0.0021 0.3381 19149TIP3 H112070 5.667 4.740 1.776 0.7428 -1.2164 0.3055 19149TIP3 H212071 5.755 4.863 1.773 1.9986 -2.1087 -1.2476 19150TIP3 OH212072 10.241 1.590 3.182 0.3657 0.0629 -0.6918 19150TIP3 H112073 10.328 1.601 3.220 1.1614 3.5206 -3.0446 19150TIP3 H212074 10.183 1.577 3.257 2.5545 0.3504 1.1511 19151TIP3 OH212075 11.561 8.243 0.252 0.0691 0.1222 0.0016 19151TIP3 H112076 11.538 8.315 0.311 1.3180 0.4052 0.1823 19151TIP3 H212077 11.586 8.171 0.311 -3.4858 -1.3948 -0.0941 19152TIP3 OH212078 8.009 2.047 0.223 -0.1093 -0.2019 -0.2399 19152TIP3 H112079 8.010 2.033 0.318 -1.4317 0.0847 -0.1612 19152TIP3 H212080 7.959 1.973 0.188 1.1928 -0.8353 -0.8403 19153TIP3 OH212081 8.298 7.324 22.445 0.3798 0.2753 -0.3002 19153TIP3 H112082 8.259 7.373 22.373 0.2248 -0.0636 -0.4517 19153TIP3 H212083 8.390 7.352 22.447 0.2114 0.8357 -0.1458 19154TIP3 OH212084 8.970 7.377 22.268 -0.0440 0.0109 0.4021 19154TIP3 H112085 9.051 7.368 22.219 -0.1425 1.7099 -0.1584 19154TIP3 H212086 8.905 7.404 22.203 -0.5079 0.8958 1.1936 19155TIP3 OH212087 1.393 11.312 19.163 0.0694 0.0021 -0.0298 19155TIP3 H112088 1.485 11.287 19.171 0.1182 -0.2709 -1.2274 19155TIP3 H212089 1.352 11.238 19.118 -0.4805 0.6159 -0.5785 19156TIP3 OH212090 3.123 3.682 1.704 -0.3568 0.8057 0.3322 19156TIP3 H112091 3.116 3.705 1.797 0.6051 1.7087 0.1944 19156TIP3 H212092 3.179 3.604 1.703 -0.3741 0.7900 0.5045 19157TIP3 OH212093 10.416 0.304 3.579 -0.6186 0.1872 0.3052 19157TIP3 H112094 10.480 0.263 3.636 -1.6697 0.1413 1.4898 19157TIP3 H212095 10.453 0.294 3.491 0.0252 -1.6664 0.7290 19158TIP3 OH212096 5.811 5.911 4.044 -0.0746 -0.0573 0.4842 19158TIP3 H112097 5.805 5.828 3.998 1.7337 0.2631 -0.4194 19158TIP3 H212098 5.722 5.948 4.041 0.0144 0.1446 -3.1583 19159TIP3 OH212099 9.425 2.043 18.885 -0.8663 0.2987 -0.5473 19159TIP3 H112100 9.470 2.025 18.803 -0.0185 0.6675 -0.1666 19159TIP3 H212101 9.376 1.962 18.904 -1.1035 0.2307 -1.4259 19160TIP3 OH212102 10.964 10.928 0.987 -0.4078 0.2226 0.1066 19160TIP3 H112103 10.884 10.978 1.002 -0.1538 0.6356 0.1054 19160TIP3 H212104 10.946 10.842 1.024 -0.6215 0.5156 0.6978 19161TIP3 OH212105 6.126 0.837 19.972 -0.4844 -0.3221 -0.4977 19161TIP3 H112106 6.140 0.779 19.897 0.2197 -0.8706 0.0421 19161TIP3 H212107 6.041 0.810 20.008 0.1182 -1.4866 0.1248 19162TIP3 OH212108 9.602 0.669 2.672 0.2126 0.0481 -0.2699 19162TIP3 H112109 9.574 0.759 2.656 0.7211 0.2292 -0.1391 19162TIP3 H212110 9.697 0.674 2.680 0.3855 -0.6775 -1.5035 19163TIP3 OH212111 9.330 2.085 20.020 -0.2666 -0.6619 0.1530 19163TIP3 H112112 9.361 1.994 20.020 -1.0436 -0.9315 0.8390 19163TIP3 H212113 9.403 2.135 20.058 0.7319 -0.7725 -1.5114 19164TIP3 OH212114 8.641 9.783 18.435 -0.1277 -0.0031 0.6443 19164TIP3 H112115 8.711 9.816 18.377 0.9417 -0.4734 1.6254 19164TIP3 H212116 8.606 9.861 18.477 -0.2283 0.2417 0.1186 19165TIP3 OH212117 0.983 2.215 20.722 -0.7867 -0.0761 -0.0826 19165TIP3 H112118 0.984 2.264 20.804 0.9502 0.8374 -0.5906 19165TIP3 H212119 0.925 2.142 20.739 -1.8552 1.0370 1.3831 19166TIP3 OH212120 5.805 4.949 20.666 0.2107 -0.2727 0.2458 19166TIP3 H112121 5.733 5.011 20.654 0.6732 0.2570 0.1387 19166TIP3 H212122 5.871 4.999 20.714 -0.2729 -1.3378 2.1179 19167TIP3 OH212123 1.550 11.256 0.368 0.4093 0.1882 0.5095 19167TIP3 H112124 1.544 11.304 0.285 -1.3207 1.2294 1.1778 19167TIP3 H212125 1.570 11.323 0.433 -3.2414 0.4286 1.6595 19168TIP3 OH212126 6.883 0.782 0.329 0.0147 -0.3514 0.1797 19168TIP3 H112127 6.846 0.853 0.381 -0.6470 -0.5949 0.0514 19168TIP3 H212128 6.972 0.811 0.309 -0.1330 0.2890 0.4180 19169TIP3 OH212129 7.798 8.721 21.142 -0.0673 0.5086 0.0352 19169TIP3 H112130 7.744 8.648 21.112 1.2901 -0.9335 0.9533 19169TIP3 H212131 7.736 8.781 21.182 -1.0695 -0.9098 0.7122 19170TIP3 OH212132 1.965 10.987 19.160 0.6454 0.1502 -0.8607 19170TIP3 H112133 2.027 11.024 19.223 -0.0003 0.4888 -0.4232 19170TIP3 H212134 1.879 11.006 19.196 0.2778 -0.4806 -1.3747 19171TIP3 OH212135 1.461 5.834 20.720 -0.6199 -0.6207 -0.3808 19171TIP3 H112136 1.439 5.752 20.676 -1.6890 -0.6381 0.1451 19171TIP3 H212137 1.377 5.881 20.725 0.1347 0.9683 -1.5938 19172TIP3 OH212138 10.014 1.691 0.340 0.2320 0.1158 0.0325 19172TIP3 H112139 9.951 1.659 0.275 -0.3769 2.1069 -0.4165 19172TIP3 H212140 10.098 1.690 0.293 -0.2080 1.5754 -0.8568 19173TIP3 OH212141 8.693 5.434 21.222 0.2958 0.0415 -0.0002 19173TIP3 H112142 8.775 5.439 21.173 1.7000 1.8840 2.3332 19173TIP3 H212143 8.651 5.519 21.206 -0.9865 -0.6991 -0.7718 19174TIP3 OH212144 6.400 1.793 20.901 -0.4868 -0.1787 -0.0939 19174TIP3 H112145 6.492 1.818 20.898 -0.7183 0.7800 0.5221 19174TIP3 H212146 6.401 1.697 20.907 0.5026 -0.1059 1.3076 19175TIP3 OH212147 10.122 9.853 2.971 -0.1489 0.9618 -0.2637 19175TIP3 H112148 10.213 9.849 2.942 0.1503 1.8214 0.5255 19175TIP3 H212149 10.114 9.939 3.013 -0.5845 -0.1667 2.1101 19176TIP3 OH212150 11.208 7.441 3.799 -0.2288 0.1317 0.3819 19176TIP3 H112151 11.201 7.346 3.793 1.7163 0.0558 -2.0375 19176TIP3 H212152 11.273 7.456 3.867 2.6951 -0.5580 -2.0588 19177TIP3 OH212153 1.107 2.014 19.475 -0.1254 -0.2129 -0.7987 19177TIP3 H112154 1.183 2.070 19.458 -0.7053 0.4523 -1.2974 19177TIP3 H212155 1.035 2.058 19.430 -0.9669 -0.4203 0.3046 19178TIP3 OH212156 9.048 8.419 3.326 0.2245 0.1056 0.1692 19178TIP3 H112157 8.983 8.349 3.323 -1.6080 1.5577 2.5732 19178TIP3 H212158 9.125 8.378 3.367 -0.7132 -0.6289 1.2571 19179TIP3 OH212159 4.342 5.900 1.654 0.5200 0.2535 -0.2821 19179TIP3 H112160 4.264 5.951 1.677 -2.4589 -3.3841 -1.2556 19179TIP3 H212161 4.333 5.884 1.560 3.4605 1.0611 -0.7977 19180TIP3 OH212162 7.765 6.863 0.132 -0.2122 0.0824 -0.7283 19180TIP3 H112163 7.821 6.798 0.175 -0.5618 -0.5042 -1.1448 19180TIP3 H212164 7.704 6.811 0.080 -1.1847 0.7130 -0.2430 19181TIP3 OH212165 10.920 2.461 1.523 0.3405 0.1371 -0.1848 19181TIP3 H112166 10.958 2.524 1.462 0.7375 0.8935 0.8095 19181TIP3 H212167 10.947 2.376 1.489 2.8338 0.6228 0.3281 19182TIP3 OH212168 9.008 9.537 2.361 -0.5105 -0.6123 -0.8044 19182TIP3 H112169 8.985 9.481 2.436 -0.1502 -0.2482 -0.4206 19182TIP3 H212170 8.924 9.570 2.330 -0.5652 0.4711 0.4004 19183TIP3 OH212171 11.436 4.312 19.406 -0.9394 0.3116 0.0532 19183TIP3 H112172 11.445 4.343 19.316 -0.9663 -0.0440 -0.0753 19183TIP3 H212173 11.370 4.369 19.445 -2.7385 -1.0495 -0.8692 19184TIP3 OH212174 7.788 8.287 18.794 -0.3891 0.1257 0.3571 19184TIP3 H112175 7.845 8.228 18.745 -0.8719 1.0777 -1.4376 19184TIP3 H212176 7.848 8.350 18.833 -0.0291 -0.3301 0.5476 19185TIP3 OH212177 6.907 5.334 22.341 -0.3202 0.0687 -0.3562 19185TIP3 H112178 6.997 5.302 22.351 -0.8466 -0.9314 1.9151 19185TIP3 H212179 6.895 5.343 22.247 1.6741 -1.2572 -0.8057 19186TIP3 OH212180 2.001 10.058 20.482 -0.1485 -0.4196 0.2971 19186TIP3 H112181 1.906 10.052 20.488 -0.3380 0.7725 -1.1329 19186TIP3 H212182 2.023 10.020 20.397 0.5505 0.2120 0.1810 19187TIP3 OH212183 9.412 2.724 3.233 -0.3970 0.7805 -0.2455 19187TIP3 H112184 9.420 2.632 3.208 0.8976 0.6163 0.6642 19187TIP3 H212185 9.468 2.771 3.171 1.5103 0.5537 1.2041 19188TIP3 OH212186 8.700 8.355 0.360 0.5043 0.5789 -0.1293 19188TIP3 H112187 8.632 8.328 0.299 1.0011 1.1638 -0.9577 19188TIP3 H212188 8.661 8.343 0.447 0.3250 -1.7559 -0.4761 19189TIP3 OH212189 6.248 0.609 19.369 -0.0394 0.0391 -0.2022 19189TIP3 H112190 6.183 0.623 19.299 0.5398 -0.8258 -0.9319 19189TIP3 H212191 6.211 0.655 19.445 -0.4140 1.4980 -1.2178 19190TIP3 OH212192 8.452 9.947 21.750 0.7194 -0.1267 -0.3689 19190TIP3 H112193 8.449 9.902 21.834 -0.1802 1.5711 0.5622 19190TIP3 H212194 8.528 10.005 21.756 -0.0328 0.8807 -0.2113 19191TIP3 OH212195 1.789 1.522 19.193 -0.6539 -0.1792 0.3812 19191TIP3 H112196 1.760 1.595 19.139 -0.5359 -0.8919 -0.6773 19191TIP3 H212197 1.884 1.531 19.196 -0.7089 0.2587 1.0769 19192TIP3 OH212198 5.242 2.955 1.715 -0.8730 -0.3835 0.4072 19192TIP3 H112199 5.185 2.959 1.639 -0.8098 0.3220 0.3887 19192TIP3 H212200 5.304 2.885 1.695 -0.5383 0.1304 -0.4225 19193TIP3 OH212201 6.676 5.479 3.005 -0.2881 0.1990 0.3141 19193TIP3 H112202 6.760 5.526 3.008 -0.0948 -0.1944 1.2392 19193TIP3 H212203 6.624 5.529 2.942 -0.0061 1.5272 1.0986 19194TIP3 OH212204 1.353 10.450 22.425 0.6254 0.5366 -0.1372 19194TIP3 H112205 1.267 10.413 22.405 0.4671 -0.0595 1.5030 19194TIP3 H212206 1.334 10.525 22.481 1.1294 1.1874 -0.8108 19195TIP3 OH212207 2.813 4.980 20.323 0.3142 -0.1858 -0.4525 19195TIP3 H112208 2.837 4.913 20.259 1.8769 -0.1002 -0.0004 19195TIP3 H212209 2.871 5.053 20.305 -0.4577 0.5416 -0.0675 19196TIP3 OH212210 2.948 2.821 0.877 -0.2602 0.6954 0.4799 19196TIP3 H112211 3.027 2.797 0.927 0.3056 1.3996 -0.0564 19196TIP3 H212212 2.905 2.737 0.859 0.1193 0.3413 1.1795 19197TIP3 OH212213 11.127 2.671 1.106 0.0816 0.2737 -0.1388 19197TIP3 H112214 11.070 2.598 1.130 0.8456 -0.4219 -0.4000 19197TIP3 H212215 11.075 2.749 1.125 -1.0213 -0.3454 -0.5513 19198TIP3 OH212216 0.038 4.959 21.944 -0.2037 0.3222 -0.0627 19198TIP3 H112217 0.116 4.909 21.922 1.2550 3.0078 -1.5135 19198TIP3 H212218 -0.011 4.902 22.004 0.7546 -3.1734 -2.2880 19199TIP3 OH212219 11.330 6.244 22.236 -0.4397 -0.4426 0.6245 19199TIP3 H112220 11.266 6.271 22.169 -0.3391 1.1135 1.1344 19199TIP3 H212221 11.400 6.308 22.230 -0.2170 -0.5436 1.9272 19200TIP3 OH212222 3.693 2.719 2.177 0.1644 -0.4477 0.1363 19200TIP3 H112223 3.714 2.633 2.142 -0.8427 -0.5073 -0.3639 19200TIP3 H212224 3.768 2.773 2.156 0.3101 -0.9215 -0.5808 19201TIP3 OH212225 2.831 8.771 18.997 0.2368 0.4106 -0.2721 19201TIP3 H112226 2.820 8.712 18.923 1.1216 -0.4705 0.2630 19201TIP3 H212227 2.759 8.834 18.990 -0.6502 -0.6518 -0.9422 19202TIP3 OH212228 4.990 5.311 3.309 -0.0734 0.4164 0.4109 19202TIP3 H112229 4.947 5.250 3.249 0.6142 0.2174 0.1130 19202TIP3 H212230 5.057 5.259 3.353 0.6864 1.0054 -0.0230 19203TIP3 OH212231 9.004 8.804 2.270 -0.7636 0.2870 0.2369 19203TIP3 H112232 8.937 8.791 2.203 -0.0410 2.5627 -1.0369 19203TIP3 H212233 8.961 8.855 2.338 -0.7477 0.3631 0.1890 19204TIP3 OH212234 6.626 4.206 21.921 -0.1889 0.1364 -0.1612 19204TIP3 H112235 6.570 4.271 21.964 2.9155 1.5923 2.0202 19204TIP3 H212236 6.631 4.133 21.984 -0.4908 -0.5033 -0.8559 19205TIP3 OH212237 10.398 5.372 2.912 0.4627 0.4622 -0.1359 19205TIP3 H112238 10.405 5.295 2.856 1.3574 1.5928 -1.6512 19205TIP3 H212239 10.452 5.351 2.988 1.6153 0.0058 -1.0551 19206TIP3 OH212240 6.810 7.696 22.327 0.3451 0.0335 -0.0361 19206TIP3 H112241 6.733 7.674 22.380 0.1401 0.8308 0.0076 19206TIP3 H212242 6.828 7.616 22.278 -0.4296 -0.2120 0.0559 19207TIP3 OH212243 9.356 0.940 0.134 -0.6599 -0.6668 0.9504 19207TIP3 H112244 9.426 0.983 0.084 -0.9942 -1.9767 -0.7636 19207TIP3 H212245 9.293 1.010 0.152 0.4679 0.2717 1.4184 19208TIP3 OH212246 5.604 0.296 2.779 -0.1823 0.4743 -0.1339 19208TIP3 H112247 5.568 0.344 2.704 1.1592 0.7093 -0.6594 19208TIP3 H212248 5.645 0.363 2.833 -0.7248 0.2423 0.5806 19209TIP3 OH212249 1.378 1.260 19.010 0.4136 -0.0832 0.7233 19209TIP3 H112250 1.301 1.281 19.063 -2.5310 -2.0193 -2.3354 19209TIP3 H212251 1.426 1.342 19.005 -1.9778 1.5330 2.0261 19210TIP3 OH212252 10.311 3.438 2.093 0.0610 0.4754 0.1547 19210TIP3 H112253 10.229 3.469 2.132 -0.9440 1.8297 -2.6855 19210TIP3 H212254 10.305 3.343 2.097 -1.8491 0.5335 -0.2585 19211TIP3 OH212255 3.664 6.223 1.102 0.5566 -0.4372 -0.4413 19211TIP3 H112256 3.604 6.155 1.133 -1.6999 1.5900 -0.0416 19211TIP3 H212257 3.615 6.268 1.032 1.6168 1.2666 -0.1403 19212TIP3 OH212258 -0.001 10.513 1.833 0.1438 0.1438 -0.2882 19212TIP3 H112259 0.086 10.507 1.871 -0.2869 1.3545 0.9745 19212TIP3 H212260 -0.046 10.433 1.862 0.5019 0.0260 -0.0513 19213TIP3 OH212261 10.700 3.094 2.986 -0.0837 0.0240 0.1940 19213TIP3 H112262 10.634 3.029 2.962 -0.5174 -0.0274 1.4436 19213TIP3 H212263 10.652 3.176 2.992 0.0683 0.0884 0.5628 19214TIP3 OH212264 8.801 4.119 1.111 -0.0494 -0.6846 0.4046 19214TIP3 H112265 8.826 4.148 1.199 3.9890 0.4901 -0.9431 19214TIP3 H212266 8.755 4.193 1.073 0.5621 -0.1653 0.6623 19215TIP3 OH212267 10.249 11.548 20.325 -0.3556 0.3433 -0.0765 19215TIP3 H112268 10.252 11.644 20.329 2.8205 0.3166 0.5766 19215TIP3 H212269 10.289 11.519 20.407 -0.0509 -1.4985 -0.8262 19216TIP3 OH212270 1.659 4.076 22.477 -0.0450 -0.0920 0.5695 19216TIP3 H112271 1.743 4.043 22.508 0.6018 0.0952 -0.9158 19216TIP3 H212272 1.667 4.079 22.382 -1.7651 -0.1424 0.3785 19217TIP3 OH212273 8.759 0.731 1.568 -0.5885 -0.4351 -0.2770 19217TIP3 H112274 8.811 0.711 1.490 -0.5938 -0.5474 -0.2511 19217TIP3 H212275 8.738 0.646 1.606 -2.3800 -0.5132 -1.3092 19218TIP3 OH212276 9.168 3.830 19.956 1.1072 -0.5960 0.0457 19218TIP3 H112277 9.244 3.776 19.979 1.3131 -0.3942 -0.1574 19218TIP3 H212278 9.143 3.800 19.868 0.8958 -0.7267 0.1506 19219TIP3 OH212279 2.259 9.522 2.374 -0.3459 0.0717 0.3070 19219TIP3 H112280 2.209 9.499 2.296 -1.0044 -2.2164 1.3167 19219TIP3 H212281 2.218 9.601 2.407 -1.2784 -0.0072 -0.6285 19220TIP3 OH212282 2.496 6.671 21.637 0.3892 0.2810 0.4144 19220TIP3 H112283 2.414 6.715 21.614 -0.3842 -1.4914 -0.4748 19220TIP3 H212284 2.475 6.622 21.716 0.3160 -0.8014 -0.2525 19221TIP3 OH212285 9.702 7.879 3.054 0.2689 0.2645 0.7735 19221TIP3 H112286 9.736 7.822 3.124 0.1633 -0.4092 0.2835 19221TIP3 H212287 9.734 7.839 2.973 0.1037 0.8495 0.4161 19222TIP3 OH212288 10.727 9.425 0.079 -0.1534 -0.0534 -0.2597 19222TIP3 H112289 10.676 9.503 0.058 0.8122 0.8875 0.7931 19222TIP3 H212290 10.807 9.434 0.027 0.6463 0.4605 1.0396 19223TIP3 OH212291 8.935 3.442 21.448 0.2012 -0.7651 0.2600 19223TIP3 H112292 8.953 3.376 21.514 0.3165 0.1371 1.1503 19223TIP3 H212293 8.841 3.460 21.457 0.4388 0.1573 0.9375 19224TIP3 OH212294 0.031 5.947 19.333 0.0677 -0.1579 0.0948 19224TIP3 H112295 0.071 5.882 19.275 4.0790 3.0258 -1.1648 19224TIP3 H212296 0.034 6.029 19.284 -0.1174 1.9648 3.3235 19225TIP3 OH212297 0.350 4.064 20.202 0.6689 0.4566 -0.3753 19225TIP3 H112298 0.301 4.041 20.122 2.6749 1.2715 -1.9361 19225TIP3 H212299 0.363 4.158 20.195 1.7728 0.3707 0.3889 19226TIP3 OH212300 6.980 5.942 3.366 -0.1084 0.1161 0.3499 19226TIP3 H112301 6.916 5.875 3.340 0.3796 0.0224 -0.6829 19226TIP3 H212302 6.927 6.013 3.402 -1.0509 1.0218 -2.5458 19227TIP3 OH212303 9.245 7.163 21.106 0.2652 0.3344 0.0373 19227TIP3 H112304 9.321 7.148 21.049 0.6340 3.8250 -0.5909 19227TIP3 H212305 9.176 7.191 21.047 -1.1870 -1.4778 0.7736 19228TIP3 OH212306 7.037 4.205 1.961 -0.2124 -0.6934 0.0915 19228TIP3 H112307 7.098 4.149 2.010 0.5749 -0.6402 -0.8169 19228TIP3 H212308 7.080 4.221 1.877 -0.3935 1.3082 0.3289 19229TIP3 OH212309 0.079 7.738 22.265 0.3116 -0.3812 -0.7048 19229TIP3 H112310 -0.002 7.687 22.264 0.0535 -0.0386 0.8161 19229TIP3 H212311 0.148 7.673 22.279 0.2606 -0.6208 -1.5445 19230TIP3 OH212312 6.850 2.159 0.088 -0.0425 -0.4575 0.5599 19230TIP3 H112313 6.782 2.171 0.155 -0.4647 1.6778 -0.1834 19230TIP3 H212314 6.925 2.125 0.136 -1.0895 -1.2772 1.6833 19231TIP3 OH212315 3.627 1.044 22.288 0.3160 0.0832 -0.0350 19231TIP3 H112316 3.602 0.983 22.357 -1.8113 -0.4537 -1.1701 19231TIP3 H212317 3.638 1.128 22.333 -0.4046 -0.3718 1.0386 19232TIP3 OH212318 1.008 3.329 20.465 -0.1810 -0.4174 0.4517 19232TIP3 H112319 1.028 3.408 20.415 -2.7125 -0.0894 -0.2033 19232TIP3 H212320 1.093 3.293 20.489 1.0802 2.6059 0.9582 19233TIP3 OH212321 7.333 8.480 0.633 0.1287 0.2070 -0.2831 19233TIP3 H112322 7.356 8.573 0.633 0.2212 0.1836 -0.0400 19233TIP3 H212323 7.325 8.458 0.540 -2.0563 0.9823 -0.3300 19234TIP3 OH212324 7.862 5.308 0.673 0.0363 0.7727 -0.2526 19234TIP3 H112325 7.793 5.279 0.613 -0.1215 1.4944 -0.4274 19234TIP3 H212326 7.816 5.361 0.738 0.3526 0.8230 -0.0676 19235TIP3 OH212327 8.431 8.803 1.086 0.2000 0.3633 0.0550 19235TIP3 H112328 8.518 8.772 1.060 -0.4787 -0.3296 -1.4834 19235TIP3 H212329 8.379 8.800 1.006 -1.7496 -1.0147 1.2936 19236TIP3 OH212330 9.706 6.558 21.024 -0.0248 0.6812 -0.5595 19236TIP3 H112331 9.734 6.528 20.937 0.8597 0.8312 -0.3378 19236TIP3 H212332 9.710 6.653 21.019 -0.3728 0.7018 -0.4765 19237TIP3 OH212333 10.000 2.092 3.570 0.5873 0.3776 0.4228 19237TIP3 H112334 9.964 2.027 3.630 2.2714 -1.5071 -0.4950 19237TIP3 H212335 9.988 2.175 3.615 -0.4602 -0.6784 2.2336 19238TIP3 OH212336 5.133 2.953 20.575 -0.1246 -0.0530 0.1296 19238TIP3 H112337 5.081 2.953 20.655 0.6721 1.0339 0.6628 19238TIP3 H212338 5.158 2.861 20.562 -0.5729 -0.2900 0.9142 19239TIP3 OH212339 10.029 4.757 0.549 -0.7078 -0.6004 -0.1137 19239TIP3 H112340 10.014 4.693 0.619 -0.1173 -0.3109 0.2864 19239TIP3 H212341 9.973 4.831 0.572 -2.0337 -1.2816 -1.0242 19240TIP3 OH212342 7.418 9.163 19.175 -0.0284 -0.2514 0.0092 19240TIP3 H112343 7.395 9.253 19.200 -0.4379 0.3336 -2.2827 19240TIP3 H212344 7.484 9.173 19.107 -0.8295 -1.6359 -1.0133 19241TIP3 OH212345 11.093 1.308 0.243 0.2374 0.1834 0.1915 19241TIP3 H112346 11.063 1.399 0.237 -3.5098 -0.9169 -0.1221 19241TIP3 H212347 11.070 1.281 0.332 -0.2966 -0.9329 -0.2698 19242TIP3 OH212348 1.827 3.520 20.747 -0.3887 0.5013 0.0019 19242TIP3 H112349 1.796 3.559 20.665 -0.8153 0.1241 -0.0192 19242TIP3 H212350 1.921 3.509 20.735 -0.1746 1.9414 0.1771 19243TIP3 OH212351 3.344 1.534 20.106 0.2289 -0.5376 0.6193 19243TIP3 H112352 3.336 1.604 20.042 -0.0706 -0.6922 0.4882 19243TIP3 H212353 3.306 1.570 20.186 1.8484 0.1662 1.1242 19244TIP3 OH212354 5.581 1.727 21.686 0.0287 0.4808 -0.2487 19244TIP3 H112355 5.671 1.735 21.654 -0.3342 -1.2916 -1.8585 19244TIP3 H212356 5.581 1.648 21.740 -1.0417 -1.0613 -2.3594 19245TIP3 OH212357 8.772 10.604 20.794 -0.1138 -0.0206 0.2196 19245TIP3 H112358 8.706 10.557 20.742 -0.5268 -0.4808 1.1285 19245TIP3 H212359 8.854 10.559 20.774 -0.1395 0.2526 -0.5549 19246TIP3 OH212360 2.940 2.474 19.833 0.1648 0.9464 0.9923 19246TIP3 H112361 2.869 2.532 19.863 -0.4863 0.1465 1.0463 19246TIP3 H212362 2.938 2.482 19.738 0.5573 1.5566 1.0300 19247TIP3 OH212363 1.211 1.343 3.058 -0.5251 0.3823 -0.0583 19247TIP3 H112364 1.119 1.331 3.082 -0.7070 0.6604 -0.6019 19247TIP3 H212365 1.209 1.407 2.987 0.1293 0.7693 0.2643 19248TIP3 OH212366 9.678 10.415 1.829 -0.2051 -0.3038 -0.1833 19248TIP3 H112367 9.688 10.382 1.739 0.2092 2.7389 -1.4062 19248TIP3 H212368 9.598 10.468 1.826 0.0922 0.2594 1.0942 19249TIP3 OH212369 11.093 9.642 22.483 0.9580 0.1848 0.2675 19249TIP3 H112370 11.178 9.598 22.484 2.0990 2.2355 1.4405 19249TIP3 H212371 11.091 9.688 22.399 0.1731 -1.2584 -0.5463 19250TIP3 OH212372 2.277 8.465 2.602 -0.7142 -0.2878 -0.8188 19250TIP3 H112373 2.238 8.399 2.659 1.5851 0.0564 1.3618 19250TIP3 H212374 2.351 8.421 2.560 1.9183 1.0667 1.9552 19251TIP3 OH212375 1.155 6.218 2.727 -0.8144 -0.4198 0.5229 19251TIP3 H112376 1.086 6.170 2.681 -1.3791 -0.8186 1.7420 19251TIP3 H212377 1.109 6.289 2.772 -0.6995 -1.5937 2.5951 19252TIP3 OH212378 2.214 10.220 20.038 -0.4558 -0.0947 0.4897 19252TIP3 H112379 2.264 10.188 20.114 -0.8227 -0.2131 0.6869 19252TIP3 H212380 2.280 10.241 19.973 -0.2102 -2.0689 0.0257 19253TIP3 OH212381 5.787 1.969 2.570 0.5896 -0.4154 0.3680 19253TIP3 H112382 5.842 1.984 2.646 0.5264 -0.3823 0.4074 19253TIP3 H212383 5.700 1.953 2.606 0.5255 -0.2327 0.2950 19254TIP3 OH212384 1.694 4.603 20.214 -0.1394 0.1609 -0.1005 19254TIP3 H112385 1.654 4.556 20.140 -1.3048 -0.0135 0.6243 19254TIP3 H212386 1.643 4.576 20.290 1.1730 0.1893 0.8170 19255TIP3 OH212387 1.123 5.066 20.013 -0.5843 0.1631 -0.0135 19255TIP3 H112388 1.127 5.155 19.977 -2.6023 -0.6435 -2.5218 19255TIP3 H212389 1.122 5.079 20.108 3.0610 2.5561 -0.1009 19256TIP3 OH212390 11.377 4.442 1.968 -0.1968 0.1810 -0.1086 19256TIP3 H112391 11.365 4.506 1.898 -0.7978 -1.8547 -1.9961 19256TIP3 H212392 11.469 4.418 1.964 0.0110 0.8181 0.5483 19257TIP3 OH212393 4.911 2.005 20.308 -0.1578 0.4490 -0.2620 19257TIP3 H112394 4.956 1.988 20.226 -0.6580 -1.2584 -0.2162 19257TIP3 H212395 4.971 2.061 20.358 0.1232 1.5484 -1.7775 19258TIP3 OH212396 1.353 5.093 20.232 -0.1037 -0.1522 0.1545 19258TIP3 H112397 1.351 4.999 20.213 -2.0118 0.1226 -1.3873 19258TIP3 H212398 1.427 5.127 20.181 -1.8381 -0.2825 -2.6310 19259TIP3 OH212399 9.859 0.751 19.233 -0.7977 -0.9903 0.3172 19259TIP3 H112400 9.896 0.685 19.175 1.4818 0.7111 -0.3173 19259TIP3 H212401 9.778 0.778 19.189 -0.2348 -1.2852 -0.9628 19260TIP3 OH212402 2.393 11.141 2.024 0.5044 0.1802 -0.3975 19260TIP3 H112403 2.439 11.225 2.020 0.4897 0.1521 -1.5825 19260TIP3 H212404 2.437 11.087 1.959 0.3650 -0.6590 0.1952 19261TIP3 OH212405 1.308 1.297 21.224 -0.6608 -0.5499 -0.1538 19261TIP3 H112406 1.402 1.315 21.219 -0.5856 -0.8318 0.2286 19261TIP3 H212407 1.289 1.291 21.317 -1.1737 0.0812 -0.2080 19262TIP3 OH212408 4.944 9.953 0.827 -0.2305 -0.0281 -0.4550 19262TIP3 H112409 4.899 10.014 0.769 -1.1727 0.7398 1.0270 19262TIP3 H212410 5.036 9.977 0.821 -0.6539 2.0562 0.6535 19263TIP3 OH212411 1.897 2.033 0.453 0.6333 -0.3715 0.5211 19263TIP3 H112412 1.904 2.119 0.493 0.7193 -0.9761 1.8482 19263TIP3 H212413 1.978 2.023 0.403 0.9504 0.0304 0.9445 19264TIP3 OH212414 10.557 8.701 1.448 -0.4521 0.0839 0.5388 19264TIP3 H112415 10.564 8.734 1.538 -0.6768 1.9071 -0.0655 19264TIP3 H212416 10.473 8.655 1.445 -3.3008 4.6950 -0.0286 19265TIP3 OH212417 9.267 7.471 3.037 0.1377 -0.0299 0.5078 19265TIP3 H112418 9.302 7.512 2.959 0.5720 -1.3944 -0.0502 19265TIP3 H212419 9.173 7.482 3.030 0.1340 -0.6035 -0.4892 19266TIP3 OH212420 3.092 9.223 20.158 -0.1202 0.4040 0.2171 19266TIP3 H112421 3.114 9.138 20.120 3.2888 -0.1221 2.8989 19266TIP3 H212422 3.143 9.286 20.107 0.6793 0.2761 0.8378 19267TIP3 OH212423 5.037 9.111 20.969 -0.9503 0.1029 1.0147 19267TIP3 H112424 5.019 9.169 20.895 0.1973 -1.0134 -0.1778 19267TIP3 H212425 5.128 9.084 20.957 -0.6052 0.1529 3.0412 19268TIP3 OH212426 10.362 0.632 19.599 -0.2259 -0.3210 -0.3667 19268TIP3 H112427 10.449 0.652 19.633 -0.6661 -0.3663 0.8525 19268TIP3 H212428 10.377 0.568 19.530 0.6836 -0.5530 0.0297 19269TIP3 OH212429 7.164 2.979 21.886 -0.2164 -0.4185 -0.1463 19269TIP3 H112430 7.181 2.886 21.867 -0.6833 -0.7396 0.9650 19269TIP3 H212431 7.068 2.985 21.892 -0.2991 0.4395 -1.6157 19270TIP3 OH212432 10.680 7.971 20.632 0.7574 -0.0799 -0.1053 19270TIP3 H112433 10.753 7.930 20.587 0.0691 0.0056 -1.3363 19270TIP3 H212434 10.663 8.051 20.583 -1.8479 -1.3817 -1.5216 19271TIP3 OH212435 2.660 2.843 0.882 -0.0910 -0.4144 0.3352 19271TIP3 H112436 2.737 2.885 0.920 -0.7826 0.4425 0.8495 19271TIP3 H212437 2.588 2.903 0.903 -0.5948 -0.1515 -1.8902 19272TIP3 OH212438 10.488 7.524 1.541 -0.3485 -0.1396 -0.1024 19272TIP3 H112439 10.511 7.516 1.634 -1.0940 -1.7904 -0.0231 19272TIP3 H212440 10.394 7.546 1.542 -0.2660 0.2215 -0.4605 19273TIP3 OH212441 1.306 10.274 1.793 0.2876 0.0224 0.0508 19273TIP3 H112442 1.216 10.244 1.780 -0.2440 0.5922 2.1189 19273TIP3 H212443 1.297 10.363 1.827 1.6322 0.0160 0.4936 19274TIP3 OH212444 1.002 10.478 21.941 -0.3058 -0.5469 0.0705 19274TIP3 H112445 0.991 10.446 22.030 -0.4837 0.4385 0.4119 19274TIP3 H212446 0.928 10.538 21.928 0.7384 0.7502 -0.0772 19275TIP3 OH212447 9.147 9.922 2.019 0.3803 -0.6380 -0.1021 19275TIP3 H112448 9.213 9.853 2.028 1.0635 -0.1142 -0.9130 19275TIP3 H212449 9.189 10.000 2.057 0.0519 -0.4120 -0.2041 19276TIP3 OH212450 10.359 3.996 20.726 0.4285 0.0607 -0.0501 19276TIP3 H112451 10.273 3.963 20.701 -0.2362 0.4898 1.5887 19276TIP3 H212452 10.345 4.088 20.746 1.1942 0.0584 0.5663 19277TIP3 OH212453 11.366 10.227 20.479 -0.4995 -0.0438 0.1917 19277TIP3 H112454 11.281 10.205 20.517 -0.7091 2.3727 1.3035 19277TIP3 H212455 11.359 10.320 20.456 1.1555 -0.3039 -1.6793 19278TIP3 OH212456 9.874 1.081 2.873 0.4461 0.1355 -0.3058 19278TIP3 H112457 9.940 1.012 2.871 0.4863 0.1783 -0.4750 19278TIP3 H212458 9.923 1.162 2.866 0.4415 0.2097 0.4925 19279TIP3 OH212459 0.582 1.923 3.165 0.2259 -0.2583 0.2044 19279TIP3 H112460 0.496 1.949 3.198 -1.1056 -3.7970 -0.0689 19279TIP3 H212461 0.623 1.876 3.238 1.0365 -0.4294 -0.3433 19280TIP3 OH212462 5.072 3.965 1.139 -0.4171 -0.0989 -0.0124 19280TIP3 H112463 5.098 4.041 1.087 -1.4013 0.7278 0.6748 19280TIP3 H212464 5.070 3.893 1.075 -2.6262 1.0912 -1.4105 19281TIP3 OH212465 8.415 9.611 21.707 0.1185 -0.0976 -0.6979 19281TIP3 H112466 8.508 9.601 21.722 -0.0178 -1.2752 -0.5037 19281TIP3 H212467 8.376 9.615 21.794 -0.1356 -1.0859 -0.7543 19282TIP3 OH212468 11.154 -0.036 2.806 0.2505 -0.1072 -0.4317 19282TIP3 H112469 11.152 0.013 2.889 -2.7906 -0.2653 -0.2795 19282TIP3 H212470 11.169 0.030 2.739 0.0727 0.4354 0.0561 19283TIP3 OH212471 3.250 8.560 21.825 0.2166 0.0772 0.4006 19283TIP3 H112472 3.277 8.471 21.850 -0.0012 0.2818 1.4400 19283TIP3 H212473 3.331 8.612 21.832 0.4512 -0.1253 -0.6933 19284TIP3 OH212474 10.798 5.748 18.800 -0.1126 0.0565 0.0295 19284TIP3 H112475 10.863 5.678 18.809 0.6634 0.6249 -0.8833 19284TIP3 H212476 10.848 5.829 18.814 -1.2581 0.4197 2.4174 19285TIP3 OH212477 6.421 6.298 22.112 -0.3595 -0.3971 0.0200 19285TIP3 H112478 6.502 6.294 22.062 0.8102 -0.7972 1.8565 19285TIP3 H212479 6.359 6.245 22.061 0.9508 -1.2986 -0.6902 19286TIP3 OH212480 8.232 10.063 20.222 -0.6275 0.0163 0.2711 19286TIP3 H112481 8.237 10.058 20.126 0.5643 -0.7606 0.3444 19286TIP3 H212482 8.175 10.137 20.239 -1.0912 -0.0082 -1.0454 19287TIP3 OH212483 9.476 7.866 0.301 0.2401 -0.1616 -0.4851 19287TIP3 H112484 9.456 7.955 0.273 -1.4431 -0.3515 -0.0111 19287TIP3 H212485 9.485 7.872 0.396 -2.2514 -0.8090 -0.1196 19288TIP3 OH212486 10.566 5.079 1.100 -0.0444 -0.2292 0.0086 19288TIP3 H112487 10.656 5.068 1.070 0.3196 0.0308 0.9856 19288TIP3 H212488 10.516 5.014 1.049 0.8293 -0.9846 0.0862 19289TIP3 OH212489 9.307 2.365 21.294 0.0236 -0.5355 0.7466 19289TIP3 H112490 9.316 2.314 21.374 -0.5702 -0.2208 1.0216 19289TIP3 H212491 9.392 2.408 21.282 -0.3670 0.7032 2.1045 19290TIP3 OH212492 4.008 0.829 22.006 -0.3204 0.5598 0.0415 19290TIP3 H112493 4.051 0.913 22.021 -0.6333 0.5376 1.1229 19290TIP3 H212494 4.063 0.765 22.051 -1.1602 0.4610 0.9745 19291TIP3 OH212495 9.534 10.023 21.356 0.4037 0.0153 0.2352 19291TIP3 H112496 9.581 10.015 21.274 -0.1003 3.5783 -0.5558 19291TIP3 H212497 9.602 10.039 21.422 0.6166 -0.0527 0.0308 19292TIP3 OH212498 9.221 5.722 19.782 -0.2433 0.1973 -0.4088 19292TIP3 H112499 9.260 5.808 19.801 -0.8294 0.3622 0.0757 19292TIP3 H212500 9.194 5.728 19.691 1.8917 -0.3285 -1.1323 19293TIP3 OH212501 4.503 2.074 3.286 0.1689 -0.1428 -0.3366 19293TIP3 H112502 4.515 2.015 3.212 2.9231 -0.7738 0.4828 19293TIP3 H212503 4.506 2.017 3.363 -1.2487 0.6456 0.3431 19294TIP3 OH212504 4.005 7.194 19.610 0.4038 0.0621 0.0875 19294TIP3 H112505 4.038 7.247 19.683 -0.6592 -0.4258 0.9531 19294TIP3 H212506 3.926 7.153 19.645 0.7630 -1.4579 -0.8342 19295TIP3 OH212507 1.433 10.468 21.060 -0.1389 0.2461 0.0354 19295TIP3 H112508 1.439 10.556 21.098 -2.4840 -0.0417 1.2348 19295TIP3 H212509 1.520 10.431 21.073 1.0012 2.4432 -0.7398 19296TIP3 OH212510 6.824 1.899 3.562 0.6611 -0.2390 0.4203 19296TIP3 H112511 6.750 1.839 3.574 -0.4844 0.9495 -0.3312 19296TIP3 H212512 6.802 1.975 3.617 -0.0436 1.2429 -1.7427 19297TIP3 OH212513 4.043 7.213 2.247 -0.3585 -0.1755 -0.1607 19297TIP3 H112514 4.113 7.247 2.302 -0.7887 2.8364 -1.2578 19297TIP3 H212515 4.048 7.266 2.167 -0.9834 -3.0420 -2.2523 19298TIP3 OH212516 1.332 0.697 18.743 0.1479 0.1085 0.1977 19298TIP3 H112517 1.393 0.639 18.789 -0.4819 0.1859 1.1471 19298TIP3 H212518 1.369 0.704 18.654 1.1608 -0.3607 0.5609 19299TIP3 OH212519 6.873 8.743 2.093 0.3052 0.2970 -0.1931 19299TIP3 H112520 6.960 8.706 2.106 1.6573 2.9768 -0.9789 19299TIP3 H212521 6.882 8.800 2.017 -2.5236 -0.3872 -1.1637 19300TIP3 OH212522 9.527 2.401 21.643 -0.5265 0.8095 -0.4868 19300TIP3 H112523 9.453 2.453 21.613 0.4976 0.3982 -4.2682 19300TIP3 H212524 9.498 2.310 21.633 -0.0864 0.6595 -0.4449 19301TIP3 OH212525 8.867 5.847 21.593 0.3529 -0.3949 0.0397 19301TIP3 H112526 8.782 5.805 21.580 0.8148 -1.5123 0.4962 19301TIP3 H212527 8.849 5.941 21.583 -0.0935 -0.7183 -4.5921 19302TIP3 OH212528 6.113 1.785 1.484 -0.0764 0.1558 0.2300 19302TIP3 H112529 6.192 1.775 1.431 0.3783 -0.9328 1.0593 19302TIP3 H212530 6.070 1.700 1.479 -1.5532 0.9167 -0.7085 19303TIP3 OH212531 9.629 0.238 1.990 0.4250 -0.0285 0.0359 19303TIP3 H112532 9.557 0.204 1.937 1.3260 -1.5182 -0.2967 19303TIP3 H212533 9.650 0.323 1.949 0.2484 -0.5575 -1.2157 19304TIP3 OH212534 4.109 3.045 21.329 0.0639 0.3556 -0.0842 19304TIP3 H112535 4.076 2.962 21.296 0.1011 0.0721 0.5660 19304TIP3 H212536 4.103 3.037 21.424 0.3296 0.9904 -0.0058 19305TIP3 OH212537 10.349 10.413 20.700 0.1998 -0.0950 -0.0275 19305TIP3 H112538 10.398 10.456 20.629 -1.6888 0.0248 -1.3356 19305TIP3 H212539 10.363 10.470 20.776 -0.7338 1.8793 -1.2532 19306TIP3 OH212540 3.490 4.988 20.079 0.2296 0.0426 -0.8192 19306TIP3 H112541 3.447 4.914 20.124 0.3410 0.1060 -0.6092 19306TIP3 H212542 3.530 4.949 20.002 2.1337 -0.5085 0.3998 19307TIP3 OH212543 9.800 7.685 21.395 0.2670 -0.2654 0.0815 19307TIP3 H112544 9.734 7.755 21.397 0.2188 -0.3156 1.9424 19307TIP3 H212545 9.751 7.607 21.421 0.3761 -0.9976 -1.7423 19308TIP3 OH212546 6.967 3.323 3.216 -0.1754 -0.4258 -0.0045 19308TIP3 H112547 6.957 3.418 3.214 -2.5716 -0.6213 -0.9246 19308TIP3 H212548 7.055 3.308 3.251 0.0351 2.0937 0.6874 19309TIP3 OH212549 4.935 2.088 0.924 -0.0062 -0.5793 0.7204 19309TIP3 H112550 5.021 2.110 0.888 -0.8767 0.9558 -0.5903 19309TIP3 H212551 4.888 2.047 0.851 -0.4522 -1.2347 1.3668 19310TIP3 OH212552 10.294 7.681 -0.021 -0.3011 -0.1331 0.7194 19310TIP3 H112553 10.276 7.595 0.017 2.4184 -1.4966 -0.7432 19310TIP3 H212554 10.345 7.726 0.046 -0.2336 -0.3539 0.8180 19311TIP3 OH212555 5.032 3.866 2.000 0.3318 -0.7521 -0.8388 19311TIP3 H112556 4.996 3.834 2.083 1.5679 -2.5126 -0.9207 19311TIP3 H212557 5.023 3.961 2.005 -1.2533 -0.9181 0.5315 19312TIP3 OH212558 5.027 6.802 0.083 -0.0228 -0.1793 0.4709 19312TIP3 H112559 4.947 6.839 0.046 -0.5150 -2.0914 -0.5192 19312TIP3 H212560 4.999 6.719 0.121 1.6826 -1.6126 -1.2009 19313TIP3 OH212561 7.877 9.709 3.474 0.0112 0.0202 0.4346 19313TIP3 H112562 7.968 9.690 3.455 -0.1671 -1.7507 1.0814 19313TIP3 H212563 7.873 9.712 3.570 -0.6286 -0.0965 0.4167 19314TIP3 OH212564 1.914 4.591 0.190 0.5677 -0.0853 0.3612 19314TIP3 H112565 1.961 4.670 0.216 -0.0411 0.1721 0.7055 19314TIP3 H212566 1.964 4.520 0.229 0.3225 0.2238 1.2739 19315TIP3 OH212567 10.626 11.102 2.110 -0.4971 -0.0271 -0.4563 19315TIP3 H112568 10.644 11.009 2.097 0.0120 0.2552 -2.0546 19315TIP3 H212569 10.644 11.142 2.025 -0.2890 1.6074 0.3110 19316TIP3 OH212570 1.749 7.577 1.229 -0.0695 0.0757 -0.4430 19316TIP3 H112571 1.752 7.666 1.192 -0.4765 0.4717 0.4484 19316TIP3 H212572 1.656 7.560 1.242 0.0427 -0.2397 -0.0429 19317TIP3 OH212573 3.236 7.465 20.007 -0.1264 -0.3050 -0.0870 19317TIP3 H112574 3.255 7.373 20.023 -1.3741 -0.6128 -0.2673 19317TIP3 H212575 3.301 7.493 19.943 0.9870 -0.7341 0.8182 19318TIP3 OH212576 11.244 3.062 2.202 -0.0520 0.2197 0.0311 19318TIP3 H112577 11.273 2.972 2.190 0.1049 0.2981 -0.1743 19318TIP3 H212578 11.311 3.115 2.159 -0.5922 0.3962 -0.6039 19319TIP3 OH212579 1.029 1.544 2.969 -0.5331 0.0353 0.6503 19319TIP3 H112580 0.990 1.621 2.928 0.3177 0.1716 0.0800 19319TIP3 H212581 0.954 1.491 2.995 -1.1115 0.4675 -0.0802 19320TIP3 OH212582 7.111 7.950 0.211 0.2828 0.0792 -0.0630 19320TIP3 H112583 7.066 7.933 0.294 0.5346 1.4015 0.3809 19320TIP3 H212584 7.041 7.967 0.149 0.1212 0.5506 0.2437 19321TIP3 OH212585 7.577 0.154 21.933 0.6390 0.2388 -0.4169 19321TIP3 H112586 7.661 0.110 21.944 0.1464 -0.3322 1.6925 19321TIP3 H212587 7.521 0.089 21.891 0.5681 -0.3378 0.5391 19322TIP3 OH212588 7.457 2.846 22.490 -0.0516 0.4700 0.0221 19322TIP3 H112589 7.446 2.751 22.492 -2.4890 0.7058 0.4536 19322TIP3 H212590 7.484 2.869 22.580 -0.8563 0.3193 0.3044 19323TIP3 OH212591 3.912 5.640 0.663 0.1988 0.3902 0.1513 19323TIP3 H112592 3.982 5.704 0.649 -0.9388 1.3602 -1.3074 19323TIP3 H212593 3.897 5.602 0.576 -1.1927 0.3134 0.4113 19324TIP3 OH212594 7.237 1.699 21.570 -0.2362 -0.0408 -0.3543 19324TIP3 H112595 7.272 1.700 21.481 1.1377 -0.1220 0.1599 19324TIP3 H212596 7.306 1.737 21.624 -1.6697 1.5340 0.4804 19325TIP3 OH212597 0.285 2.781 1.702 0.0285 0.1350 0.4953 19325TIP3 H112598 0.217 2.845 1.680 -0.2027 -0.4735 -0.6087 19325TIP3 H212599 0.239 2.697 1.705 0.7365 -0.3028 -0.4145 19326TIP3 OH212600 5.237 7.896 0.459 -0.6637 -0.6803 0.3755 19326TIP3 H112601 5.254 7.904 0.553 -3.4294 -1.1275 1.0172 19326TIP3 H212602 5.261 7.806 0.438 -1.6811 -1.1422 1.1059 19327TIP3 OH212603 2.064 6.890 1.604 0.3855 0.0049 -0.2270 19327TIP3 H112604 1.989 6.913 1.548 0.7964 0.5073 -0.5876 19327TIP3 H212605 2.047 6.936 1.686 -0.2276 -0.7422 0.0692 19328TIP3 OH212606 10.496 7.341 0.819 -0.2566 0.2191 0.0434 19328TIP3 H112607 10.578 7.365 0.862 0.4659 -2.7987 0.5718 19328TIP3 H212608 10.515 7.348 0.725 0.8604 -1.0769 0.1502 19329TIP3 OH212609 9.827 9.786 19.678 -0.1993 -0.2114 -0.3120 19329TIP3 H112610 9.903 9.844 19.670 -0.3788 -0.0327 -0.7910 19329TIP3 H212611 9.791 9.782 19.589 1.1997 -2.9698 -0.8386 19330TIP3 OH212612 3.276 3.413 2.792 0.3145 -0.7352 0.0002 19330TIP3 H112613 3.368 3.388 2.779 0.3091 -0.8217 0.1217 19330TIP3 H212614 3.280 3.476 2.865 0.4715 0.5866 -1.1046 19331TIP3 OH212615 0.262 6.303 21.439 -0.4377 -0.1750 0.0160 19331TIP3 H112616 0.325 6.253 21.490 -0.3728 1.7482 1.9374 19331TIP3 H212617 0.294 6.295 21.349 0.2357 -2.5081 0.3702 19332TIP3 OH212618 4.286 3.006 20.971 0.4345 -0.2017 0.0108 19332TIP3 H112619 4.218 2.943 20.949 -0.1670 0.1737 0.7671 19332TIP3 H212620 4.333 3.020 20.888 1.7020 -2.9147 0.1703 19333TIP3 OH212621 7.468 9.577 2.668 -0.2851 0.0914 0.4100 19333TIP3 H112622 7.514 9.506 2.623 -0.5972 -1.6067 2.6161 19333TIP3 H212623 7.386 9.585 2.620 0.3434 -0.0164 -0.7387 19334TIP3 OH212624 5.043 6.238 1.912 0.0700 -0.4722 0.8331 19334TIP3 H112625 4.970 6.298 1.930 -0.4175 -1.1506 1.1664 19334TIP3 H212626 5.009 6.179 1.845 1.6016 1.5240 -1.8779 19335TIP3 OH212627 9.428 2.590 20.718 0.5248 0.7488 0.5442 19335TIP3 H112628 9.450 2.681 20.701 -0.2575 0.7786 -0.3445 19335TIP3 H212629 9.375 2.563 20.643 -0.5438 0.0148 1.5250 19336TIP3 OH212630 7.003 3.124 0.625 -0.0673 -0.3192 0.2689 19336TIP3 H112631 6.922 3.077 0.606 0.4219 -1.0078 -0.1548 19336TIP3 H212632 6.983 3.175 0.704 -1.8183 1.7812 -1.4076 19337TIP3 OH212633 0.757 10.643 0.939 -0.5277 -0.0483 0.4131 19337TIP3 H112634 0.796 10.662 1.024 -0.6209 -0.6297 0.5899 19337TIP3 H212635 0.828 10.658 0.876 -0.2299 -0.3865 0.6655 19338TIP3 OH212636 7.665 7.551 3.778 0.5684 0.0809 -0.1281 19338TIP3 H112637 7.585 7.553 3.724 0.6779 -0.5138 -0.3206 19338TIP3 H212638 7.634 7.528 3.866 0.4830 0.2320 -0.1186 19339TIP3 OH212639 7.776 9.020 3.107 -0.1024 -0.0187 0.3034 19339TIP3 H112640 7.718 8.987 3.176 -0.6958 -1.2527 -0.7574 19339TIP3 H212641 7.731 8.999 3.025 0.4465 1.6732 -0.4938 19340TIP3 OH212642 9.762 2.485 20.586 0.3992 -0.4188 0.2534 19340TIP3 H112643 9.759 2.400 20.629 2.0372 -0.7332 -0.1815 19340TIP3 H212644 9.749 2.549 20.657 -0.0513 -1.0063 0.7058 19341TIP3 OH212645 9.421 7.855 2.997 -0.1391 0.0907 0.8803 19341TIP3 H112646 9.515 7.873 2.988 0.2046 -1.5014 0.8412 19341TIP3 H212647 9.390 7.844 2.907 -0.0037 -0.8693 0.9312 19342TIP3 OH212648 4.795 4.599 4.493 -0.2672 0.8404 -0.0023 19342TIP3 H112649 4.804 4.511 4.456 -0.7445 0.4997 0.6541 19342TIP3 H212650 4.881 4.638 4.485 0.2659 -0.1238 0.7618 19343TIP3 OH212651 11.397 9.077 1.364 -0.0475 -0.0955 0.4644 19343TIP3 H112652 11.484 9.037 1.367 -0.7843 -2.1766 -2.3520 19343TIP3 H212653 11.340 9.012 1.405 -0.5062 0.7712 1.2561 19344TIP3 OH212654 2.390 4.758 1.826 -0.0528 -0.1260 0.8047 19344TIP3 H112655 2.372 4.815 1.900 0.4782 -1.2649 1.8488 19344TIP3 H212656 2.304 4.741 1.787 -0.0354 3.7757 -1.4829 19345TIP3 OH212657 4.383 3.810 1.304 0.5914 0.5793 -0.2536 19345TIP3 H112658 4.351 3.722 1.283 2.6762 0.0915 -1.6836 19345TIP3 H212659 4.335 3.834 1.384 0.6587 -2.2603 0.7644 19346TIP3 OH212660 1.228 9.896 21.867 -0.7333 0.5087 -0.4223 19346TIP3 H112661 1.249 9.836 21.938 -0.4767 -0.8126 -1.5744 19346TIP3 H212662 1.151 9.944 21.898 -0.6687 -0.0835 0.7036 19347TIP3 OH212663 3.116 3.402 21.604 0.1499 -0.2672 -0.2104 19347TIP3 H112664 3.055 3.371 21.538 -1.0335 1.2319 0.1130 19347TIP3 H212665 3.169 3.468 21.558 0.4424 -0.4141 -0.0844 19348TIP3 OH212666 0.112 5.808 18.980 0.4472 -0.4334 0.0594 19348TIP3 H112667 0.054 5.747 18.933 -1.4335 0.9729 0.4540 19348TIP3 H212668 0.142 5.869 18.913 -0.5922 0.3498 0.2919 19349TIP3 OH212669 4.029 10.988 21.862 -0.1898 0.5891 -0.1212 19349TIP3 H112670 4.022 11.005 21.768 1.3559 1.0746 -0.1699 19349TIP3 H212671 4.100 10.924 21.869 0.9606 1.9135 0.8209 19350TIP3 OH212672 10.940 8.394 21.346 0.9224 0.3126 -0.1064 19350TIP3 H112673 10.886 8.330 21.300 1.0191 -0.3070 0.6381 19350TIP3 H212674 10.889 8.475 21.343 0.6501 0.1215 -0.7538 19351TIP3 OH212675 7.456 9.671 3.476 0.0598 -0.0186 0.2326 19351TIP3 H112676 7.535 9.676 3.422 0.1813 -0.4553 0.3670 19351TIP3 H212677 7.449 9.758 3.516 -0.2679 0.4417 -0.8063 19352TIP3 OH212678 0.266 6.641 1.450 0.4623 -0.3747 -0.4486 19352TIP3 H112679 0.289 6.734 1.448 0.1175 -0.2900 -0.7795 19352TIP3 H212680 0.175 6.639 1.420 0.1127 -0.7226 0.6008 19353TIP3 OH212681 3.247 9.813 1.020 -0.1450 -0.2378 -0.9367 19353TIP3 H112682 3.187 9.739 1.029 0.1643 -0.8540 -3.2416 19353TIP3 H212683 3.198 9.888 1.052 -0.9510 -1.2267 0.2115 19354TIP3 OH212684 2.874 3.989 21.350 -0.7018 -0.5037 0.0298 19354TIP3 H112685 2.909 3.974 21.262 -1.4219 1.3979 -0.6463 19354TIP3 H212686 2.859 3.902 21.386 1.4968 -1.3369 -0.9377 19355TIP3 OH212687 8.783 11.497 21.307 0.5521 0.7903 -0.0959 19355TIP3 H112688 8.690 11.485 21.286 0.6834 0.7309 -0.6596 19355TIP3 H212689 8.823 11.413 21.284 0.9489 1.2164 -1.0368 19356TIP3 OH212690 6.058 1.130 1.073 -0.0676 -0.3887 0.7852 19356TIP3 H112691 6.144 1.167 1.095 0.4221 -0.9554 -0.1150 19356TIP3 H212692 6.078 1.055 1.017 -1.1417 -0.7416 0.8548 19357TIP3 OH212693 5.446 6.849 2.056 -0.0534 -0.3849 0.1181 19357TIP3 H112694 5.361 6.814 2.029 0.1668 -0.7808 -0.0637 19357TIP3 H212695 5.490 6.776 2.099 0.6027 -0.4780 -0.6905 19358TIP3 OH212696 10.860 7.574 2.434 0.0256 -0.4575 0.0986 19358TIP3 H112697 10.823 7.485 2.441 -0.0373 -0.4899 -0.5461 19358TIP3 H212698 10.906 7.573 2.350 0.2444 0.0421 0.2169 19359TIP3 OH212699 2.978 9.824 21.576 0.2061 -0.2964 0.7044 19359TIP3 H112700 2.924 9.887 21.527 -0.7117 -0.7762 1.0737 19359TIP3 H212701 2.939 9.823 21.663 0.8596 -0.6176 0.9927 19360TIP3 OH212702 3.937 2.823 19.507 0.1282 0.6550 0.0351 19360TIP3 H112703 3.952 2.828 19.602 0.5994 0.7965 -0.0449 19360TIP3 H212704 4.023 2.840 19.468 0.4156 -1.4417 -0.3807 19361TIP3 OH212705 0.739 8.279 1.274 -0.3351 -0.4976 0.0168 19361TIP3 H112706 0.704 8.203 1.321 1.7124 -2.0594 -0.8086 19361TIP3 H212707 0.769 8.338 1.343 0.9321 -1.9194 0.7551 19362TIP3 OH212708 10.240 5.815 0.772 0.4861 -0.4403 -0.0502 19362TIP3 H112709 10.282 5.897 0.797 -0.1209 -0.4664 1.1324 19362TIP3 H212710 10.199 5.784 0.852 0.3803 -1.7122 -0.5778 19363TIP3 OH212711 11.350 8.868 2.961 0.0298 0.0798 -0.2413 19363TIP3 H112712 11.425 8.882 2.904 -0.5043 1.0086 -0.7429 19363TIP3 H212713 11.380 8.803 3.024 2.3002 2.5291 1.4536 19364TIP3 OH212714 1.824 9.227 19.848 0.1309 -0.7330 -0.0045 19364TIP3 H112715 1.816 9.134 19.868 -2.4225 -0.4545 0.4939 19364TIP3 H212716 1.839 9.268 19.933 -1.3541 -0.4638 0.1459 19365TIP3 OH212717 0.212 9.730 19.051 -0.2590 -0.2847 0.3500 19365TIP3 H112718 0.270 9.700 18.981 1.3617 -0.4704 1.7070 19365TIP3 H212719 0.221 9.825 19.051 0.6615 -0.3550 1.0225 19366TIP3 OH212720 3.054 8.099 1.551 0.5322 0.4853 -0.1772 19366TIP3 H112721 2.988 8.099 1.620 0.2285 -0.3017 -0.4553 19366TIP3 H212722 3.134 8.128 1.595 0.1374 0.8986 0.2887 19367TIP3 OH212723 3.792 9.354 21.595 0.7416 -0.2850 0.7217 19367TIP3 H112724 3.785 9.432 21.541 -2.7637 -1.0377 -0.1641 19367TIP3 H212725 3.749 9.378 21.677 1.7209 -0.6136 1.3460 19368TIP3 OH212726 4.887 10.155 2.200 -0.8485 -0.0829 0.5469 19368TIP3 H112727 4.901 10.249 2.210 -1.4950 0.2055 -0.9913 19368TIP3 H212728 4.796 10.141 2.229 -0.9372 -0.1397 0.2431 19369TIP3 OH212729 3.853 9.543 0.678 -1.2628 -0.1713 -0.4031 19369TIP3 H112730 3.824 9.543 0.769 -0.0339 -4.2165 0.1675 19369TIP3 H212731 3.936 9.591 0.680 -1.8862 0.9260 0.2905 19370TIP3 OH212732 10.714 1.102 2.534 -0.3296 0.5206 -0.3186 19370TIP3 H112733 10.764 1.183 2.525 0.9223 -0.2844 -0.9460 19370TIP3 H212734 10.767 1.036 2.489 -1.0118 -0.7807 0.7228 19371TIP3 OH212735 1.657 5.733 20.383 -0.6403 -0.2260 0.0239 19371TIP3 H112736 1.624 5.723 20.293 -0.0980 -0.9209 -0.1050 19371TIP3 H212737 1.623 5.818 20.412 -1.5599 -0.3942 -0.5253 19372TIP3 OH212738 3.185 2.395 20.157 -0.6807 0.4728 -0.0931 19372TIP3 H112739 3.203 2.457 20.087 -0.1040 -0.6627 -0.9930 19372TIP3 H212740 3.158 2.315 20.112 1.1599 -0.7669 0.8750 19373TIP3 OH212741 4.005 4.829 1.475 0.2374 -0.4331 0.3257 19373TIP3 H112742 3.923 4.878 1.474 -0.3386 -1.3658 -1.1017 19373TIP3 H212743 4.005 4.785 1.560 0.6834 1.8136 1.5704 19374TIP3 OH212744 10.829 5.723 21.969 -0.5284 0.0351 0.4747 19374TIP3 H112745 10.778 5.688 22.042 0.8635 0.4418 1.6996 19374TIP3 H212746 10.874 5.647 21.932 -1.7408 -0.2791 -0.4333 19375TIP3 OH212747 3.456 4.651 2.393 -0.3938 0.0467 0.3896 19375TIP3 H112748 3.458 4.603 2.476 -0.2791 -0.3349 0.1653 19375TIP3 H212749 3.457 4.584 2.326 -1.3704 0.3261 0.0755 19376TIP3 OH212750 8.335 9.244 18.464 0.3333 0.6341 -0.0651 19376TIP3 H112751 8.412 9.282 18.422 0.2261 1.3988 0.4057 19376TIP3 H212752 8.280 9.215 18.391 1.4257 -0.7142 -0.3943 19377TIP3 OH212753 7.285 1.729 22.157 0.4912 -0.2481 -0.1481 19377TIP3 H112754 7.379 1.745 22.153 0.3944 0.5127 0.3025 19377TIP3 H212755 7.277 1.634 22.159 1.3321 -0.3244 1.2910 19378TIP3 OH212756 10.043 5.540 22.158 0.1280 -0.2400 0.1689 19378TIP3 H112757 10.015 5.622 22.198 -1.3400 -1.4517 1.7391 19378TIP3 H212758 9.967 5.510 22.109 0.2405 -1.2465 0.5912 19379TIP3 OH212759 5.681 4.321 18.156 0.3213 0.8442 0.2484 19379TIP3 H112760 5.710 4.311 18.247 1.2401 -1.8571 -0.2237 19379TIP3 H212761 5.585 4.322 18.161 0.3732 1.7610 1.2972 19380TIP3 OH212762 11.547 5.245 0.351 -0.5392 0.2003 -0.3574 19380TIP3 H112763 11.583 5.213 0.269 0.1454 -1.2826 0.4707 19380TIP3 H212764 11.452 5.242 0.338 -0.4697 -1.1408 -0.7312 19381TIP3 OH212765 2.463 4.724 3.402 -0.3646 -0.4775 -0.5248 19381TIP3 H112766 2.454 4.803 3.350 -1.3116 0.7129 1.3494 19381TIP3 H212767 2.374 4.687 3.404 -0.2261 -0.7997 -0.2224 19382TIP3 OH212768 10.787 2.706 2.838 -0.2556 0.3359 -0.4205 19382TIP3 H112769 10.729 2.641 2.799 0.8051 -0.1176 -1.3056 19382TIP3 H212770 10.855 2.721 2.772 1.0879 0.2351 0.8767 19383TIP3 OH212771 2.155 7.049 19.425 0.1590 0.4226 0.2065 19383TIP3 H112772 2.193 6.991 19.490 2.0082 1.5880 0.2292 19383TIP3 H212773 2.149 7.134 19.468 3.7173 1.8565 -1.7175 19384TIP3 OH212774 11.317 6.271 0.569 -0.0568 -0.3659 0.3392 19384TIP3 H112775 11.338 6.258 0.476 -0.5452 1.1154 -0.0067 19384TIP3 H212776 11.357 6.197 0.613 0.3089 -1.0273 -1.0419 19385TIP3 OH212777 2.525 1.366 0.919 0.0488 -0.2251 0.5145 19385TIP3 H112778 2.502 1.281 0.955 1.2729 -0.4526 0.7905 19385TIP3 H212779 2.532 1.351 0.825 -0.0119 -0.3579 0.5309 19386TIP3 OH212780 9.558 1.046 2.283 -0.0708 -0.2884 0.4571 19386TIP3 H112781 9.579 1.071 2.373 0.9081 0.9024 -0.0712 19386TIP3 H212782 9.625 1.090 2.230 -1.7657 0.6207 -1.0297 19387TIP3 OH212783 11.461 5.583 19.455 0.3343 -0.1678 0.3211 19387TIP3 H112784 11.527 5.589 19.524 -1.0048 0.6474 1.5796 19387TIP3 H212785 11.382 5.554 19.499 0.0200 -2.0138 -1.3145 19388TIP3 OH212786 10.271 6.625 20.086 -0.1612 -0.0098 -0.5982 19388TIP3 H112787 10.357 6.652 20.119 0.2675 -2.3775 0.3696 19388TIP3 H212788 10.214 6.628 20.162 -0.8869 1.1883 -1.1637 19389TIP3 OH212789 4.783 2.825 21.293 -0.0648 -0.3785 -0.0970 19389TIP3 H112790 4.729 2.869 21.227 -0.2467 0.9173 0.8756 19389TIP3 H212791 4.862 2.879 21.299 -0.7739 0.5500 1.9200 19390TIP3 OH212792 10.933 1.458 19.423 0.1995 -0.1313 -0.2090 19390TIP3 H112793 10.881 1.379 19.416 1.9744 -1.3760 0.0212 19390TIP3 H212794 11.009 1.443 19.367 1.0554 0.9969 0.5840 19391TIP3 OH212795 3.225 1.467 0.913 -0.4563 0.2753 -0.4686 19391TIP3 H112796 3.249 1.390 0.965 1.2457 0.6234 -0.6715 19391TIP3 H212797 3.231 1.540 0.974 -1.3664 0.3436 -0.4504 19392TIP3 OH212798 2.573 6.877 2.769 0.1363 0.2767 -0.1953 19392TIP3 H112799 2.653 6.897 2.817 -0.5126 0.3919 0.8667 19392TIP3 H212800 2.575 6.782 2.757 -0.2946 0.0741 1.1893 19393TIP3 OH212801 7.447 6.777 20.924 -0.0188 -0.0581 -0.4017 19393TIP3 H112802 7.416 6.868 20.919 -0.1267 -0.1239 -1.0328 19393TIP3 H212803 7.452 6.749 20.833 0.6898 -0.4615 -0.2456 19394TIP3 OH212804 1.896 10.403 20.810 -0.4094 0.3357 -0.5283 19394TIP3 H112805 1.801 10.417 20.812 -0.3460 0.6823 0.1314 19394TIP3 H212806 1.933 10.490 20.798 -0.1974 0.0888 -1.8152 19395TIP3 OH212807 8.857 6.396 3.086 0.3732 0.1061 -0.1845 19395TIP3 H112808 8.948 6.367 3.089 0.4595 0.3214 -0.6473 19395TIP3 H212809 8.819 6.350 3.012 -0.5648 -1.8465 1.4069 19396TIP3 OH212810 0.768 10.889 18.570 0.0113 -0.2410 0.3760 19396TIP3 H112811 0.817 10.919 18.646 -0.4749 0.3593 0.4525 19396TIP3 H212812 0.754 10.968 18.517 -0.9853 -0.3789 0.4161 19397TIP3 OH212813 1.472 10.906 0.566 -0.3224 0.4042 -0.0567 19397TIP3 H112814 1.539 10.973 0.550 0.7057 -0.9185 -1.7000 19397TIP3 H212815 1.402 10.929 0.505 -0.9508 1.1971 0.9339 19398TIP3 OH212816 10.821 11.531 3.390 -0.2980 0.1211 0.1701 19398TIP3 H112817 10.859 11.514 3.476 -0.2593 1.1902 0.3840 19398TIP3 H212818 10.863 11.612 3.361 -2.1919 1.1954 0.2930 19399TIP3 OH212819 9.467 6.775 20.485 -0.3693 0.0522 -0.7730 19399TIP3 H112820 9.486 6.868 20.496 -0.2753 0.0738 -1.1043 19399TIP3 H212821 9.376 6.766 20.515 -0.0416 0.0521 0.2713 19400TIP3 OH212822 3.729 5.178 1.796 -0.2883 -0.0143 0.1680 19400TIP3 H112823 3.752 5.269 1.779 -0.5602 -0.0110 -0.1900 19400TIP3 H212824 3.742 5.134 1.712 -0.3290 -0.2715 0.2951 19401TIP3 OH212825 8.634 7.199 19.034 -0.6981 0.5172 -0.2586 19401TIP3 H112826 8.538 7.196 19.035 -0.6914 0.3577 0.2123 19401TIP3 H212827 8.661 7.126 19.090 -0.3454 1.8931 1.4362 19402TIP3 OH212828 1.651 10.408 20.701 -0.0384 -0.0188 -0.2225 19402TIP3 H112829 1.640 10.486 20.755 -1.2279 -1.0516 1.1318 19402TIP3 H212830 1.628 10.436 20.612 2.1302 1.7731 -0.2948 19403TIP3 OH212831 3.625 9.254 1.583 0.5149 0.0694 0.3945 19403TIP3 H112832 3.676 9.178 1.555 0.4990 0.1187 0.2309 19403TIP3 H212833 3.585 9.227 1.666 0.4852 -0.1109 0.3216 19404TIP3 OH212834 5.447 5.719 2.657 0.3665 -0.1117 -0.8206 19404TIP3 H112835 5.512 5.741 2.724 -0.7970 -2.5131 1.2532 19404TIP3 H212836 5.429 5.626 2.671 -3.2182 0.3429 -1.5255 19405TIP3 OH212837 6.297 5.876 1.793 -0.4479 0.3885 -0.1636 19405TIP3 H112838 6.239 5.939 1.751 1.0124 1.5376 -0.5382 19405TIP3 H212839 6.383 5.918 1.791 0.3948 -1.2430 0.4006 19406TIP3 OH212840 3.355 10.979 1.613 0.0481 -0.1388 -0.2406 19406TIP3 H112841 3.356 11.044 1.682 -1.8250 -0.6243 0.3058 19406TIP3 H212842 3.269 10.938 1.619 0.1656 -0.8311 -2.2747 19407TIP3 OH212843 0.842 1.733 21.592 0.3127 -0.2950 -0.8352 19407TIP3 H112844 0.827 1.753 21.500 -0.6437 0.5102 -0.5240 19407TIP3 H212845 0.780 1.662 21.611 -0.6127 0.5955 -0.4408 19408TIP3 OH212846 0.578 11.365 1.830 0.0047 -0.2598 -0.0111 19408TIP3 H112847 0.568 11.270 1.835 -0.5498 -0.3138 -1.5336 19408TIP3 H212848 0.653 11.378 1.773 -0.8092 0.1941 -1.0156 19409TIP3 OH212849 8.339 5.822 2.532 -0.0099 0.0552 0.1264 19409TIP3 H112850 8.430 5.812 2.502 -0.1746 0.8850 -0.7048 19409TIP3 H212851 8.321 5.916 2.522 -0.9587 -0.1021 0.2870 19410TIP3 OH212852 9.831 4.846 0.075 0.0930 -0.4364 0.4232 19410TIP3 H112853 9.739 4.862 0.096 0.1791 -1.0763 1.3382 19410TIP3 H212854 9.850 4.760 0.113 0.8920 -0.6121 -0.3280 19411TIP3 OH212855 9.093 4.183 0.656 0.0750 -0.5422 -0.3170 19411TIP3 H112856 9.159 4.157 0.720 0.8280 -1.0455 -1.2758 19411TIP3 H212857 9.026 4.227 0.708 0.5544 -1.1350 0.8478 19412TIP3 OH212858 8.517 2.896 20.683 0.1949 -0.2595 -0.6665 19412TIP3 H112859 8.471 2.977 20.662 2.5612 0.7376 -2.6194 19412TIP3 H212860 8.518 2.892 20.778 0.7059 2.5216 -0.4582 19413TIP3 OH212861 0.226 4.669 22.113 -0.3367 0.5113 0.3027 19413TIP3 H112862 0.283 4.648 22.187 -0.6205 0.4348 0.5035 19413TIP3 H212863 0.259 4.752 22.079 0.2455 0.1852 0.0612 19414TIP3 OH212864 10.961 3.372 20.135 0.4572 -0.7636 -0.2340 19414TIP3 H112865 10.998 3.433 20.199 0.5250 -2.9286 1.9747 19414TIP3 H212866 10.882 3.338 20.178 0.3608 -2.1103 -1.4142 19415TIP3 OH212867 2.732 1.192 20.137 -0.5545 0.3919 -0.1244 19415TIP3 H112868 2.645 1.159 20.111 -0.5324 0.4418 -0.2596 19415TIP3 H212869 2.770 1.226 20.056 0.5873 -1.8381 -0.5938 19416TIP3 OH212870 1.825 2.673 19.265 0.0845 -0.3930 0.3435 19416TIP3 H112871 1.892 2.635 19.209 -0.0388 0.0367 -0.1019 19416TIP3 H212872 1.869 2.744 19.311 0.3369 -1.1219 1.2412 19417TIP3 OH212873 -0.029 8.389 20.579 -0.4962 -0.2213 0.2005 19417TIP3 H112874 0.057 8.414 20.545 -1.0352 0.9187 -0.3696 19417TIP3 H212875 -0.011 8.313 20.634 1.0789 0.8174 1.2174 19418TIP3 OH212876 3.918 3.733 0.530 -0.2488 0.3001 -0.0604 19418TIP3 H112877 3.838 3.780 0.505 -0.3931 1.9729 3.0470 19418TIP3 H212878 3.989 3.792 0.504 -0.3822 1.7940 2.5577 19419TIP3 OH212879 10.759 7.150 20.446 0.4223 -0.0949 0.1402 19419TIP3 H112880 10.716 7.215 20.502 0.7344 2.0025 -1.9214 19419TIP3 H212881 10.848 7.145 20.480 -0.0847 -0.9506 1.4765 19420TIP3 OH212882 3.483 10.248 19.400 -0.3220 -0.7341 0.2629 19420TIP3 H112883 3.564 10.198 19.385 0.4988 0.7550 -0.5138 19420TIP3 H212884 3.413 10.186 19.382 0.6131 -2.2019 1.3981 19421TIP3 OH212885 5.082 2.313 2.909 -0.3832 0.3730 -0.0196 19421TIP3 H112886 5.172 2.325 2.940 -0.4068 -1.4425 0.8433 19421TIP3 H212887 5.074 2.376 2.837 1.9032 -0.1253 -0.8172 19422TIP3 OH212888 9.061 9.614 0.907 -0.4994 -0.8026 0.5038 19422TIP3 H112889 9.054 9.599 0.813 0.6398 0.2224 0.2276 19422TIP3 H212890 8.972 9.632 0.936 -1.0558 -2.4253 -0.1253 19423TIP3 OH212891 9.598 11.016 21.053 -0.0720 -0.0538 0.1385 19423TIP3 H112892 9.639 11.035 21.137 1.7318 -1.5733 -0.3301 19423TIP3 H212893 9.591 11.102 21.010 -2.5135 1.0024 2.3732 19424TIP3 OH212894 11.281 3.184 3.057 -0.0881 0.4431 -0.1132 19424TIP3 H112895 11.367 3.202 3.095 1.2959 -1.2270 -2.2470 19424TIP3 H212896 11.257 3.099 3.093 0.0138 0.0642 -0.9343 19425TIP3 OH212897 1.086 2.323 1.879 0.3862 -0.0360 0.0299 19425TIP3 H112898 1.174 2.292 1.856 0.8664 0.6486 0.8810 19425TIP3 H212899 1.060 2.269 1.953 0.3648 0.2131 0.2038 19426TIP3 OH212900 11.177 10.858 19.879 0.6721 -0.4695 0.4752 19426TIP3 H112901 11.196 10.843 19.786 -1.7363 -2.8633 0.2246 19426TIP3 H212902 11.100 10.915 19.878 2.3489 1.9634 1.1866 19427TIP3 OH212903 4.261 2.130 2.381 -0.4381 0.0862 0.3188 19427TIP3 H112904 4.314 2.072 2.436 -0.5626 -1.1790 -0.8198 19427TIP3 H212905 4.173 2.123 2.417 -0.4842 -0.6018 0.0999 19428TIP3 OH212906 0.349 8.215 20.630 0.1203 -0.0624 -0.5123 19428TIP3 H112907 0.300 8.154 20.685 1.8537 -1.5382 -0.5072 19428TIP3 H212908 0.441 8.200 20.654 0.6191 2.7241 -0.3724 19429TIP3 OH212909 0.164 7.990 2.933 -0.6581 -0.3217 0.5195 19429TIP3 H112910 0.076 7.968 2.903 -0.2305 0.7364 -1.7340 19429TIP3 H212911 0.221 7.926 2.890 -0.2912 -1.1315 2.1249 19430TIP3 OH212912 5.600 9.491 1.337 0.2383 -0.3876 0.2246 19430TIP3 H112913 5.584 9.478 1.430 -0.1825 -3.3067 -0.1830 19430TIP3 H212914 5.589 9.586 1.324 -0.0185 0.0465 3.0379 19431TIP3 OH212915 11.485 2.925 1.508 -0.1252 0.1555 0.2400 19431TIP3 H112916 11.541 2.856 1.543 -1.4025 -0.8427 0.3799 19431TIP3 H212917 11.492 2.996 1.572 -0.0331 -0.4608 0.9311 19432TIP3 OH212918 11.077 10.996 20.617 0.7950 0.8228 -0.5689 19432TIP3 H112919 11.072 11.077 20.669 -0.1823 0.1764 0.4080 19432TIP3 H212920 11.170 10.976 20.613 0.9107 0.8515 1.0671 19433TIP3 OH212921 3.428 9.704 2.203 0.1201 0.3309 0.2912 19433TIP3 H112922 3.374 9.660 2.137 0.1559 -0.5625 0.8289 19433TIP3 H212923 3.383 9.686 2.286 1.7143 -1.2923 0.8791 19434TIP3 OH212924 1.767 2.885 21.054 -0.1341 -0.6400 -0.1576 19434TIP3 H112925 1.745 2.794 21.039 -3.6407 -0.1043 0.7891 19434TIP3 H212926 1.761 2.927 20.968 1.0714 -1.2059 -0.5265 19435TIP3 OH212927 9.359 6.711 3.249 -0.0571 -0.3767 -0.5205 19435TIP3 H112928 9.267 6.684 3.260 -0.1055 0.3875 1.2883 19435TIP3 H212929 9.401 6.636 3.208 -1.3989 -0.9103 -0.9880 19436TIP3 OH212930 1.369 9.485 2.649 -0.7076 0.0827 0.0958 19436TIP3 H112931 1.401 9.453 2.565 0.9695 0.5204 0.5275 19436TIP3 H212932 1.306 9.554 2.626 0.5705 0.9856 -0.8248 19437TIP3 OH212933 2.484 10.122 2.195 -0.6253 -0.2991 0.4595 19437TIP3 H112934 2.405 10.174 2.180 0.0605 1.2265 1.7647 19437TIP3 H212935 2.518 10.153 2.279 1.6222 -0.5398 -0.2777 19438TIP3 OH212936 7.264 9.282 2.915 -0.4718 -0.1124 0.1396 19438TIP3 H112937 7.254 9.376 2.932 -0.6836 0.1692 -1.3894 19438TIP3 H212938 7.347 9.275 2.868 -1.1876 -0.4583 -1.1407 19439TIP3 OH212939 2.277 7.126 2.315 -0.2315 0.2469 -0.2350 19439TIP3 H112940 2.282 7.036 2.345 0.1950 -0.1514 -1.4464 19439TIP3 H212941 2.294 7.179 2.393 2.5397 -0.7593 -0.0720 19440TIP3 OH212942 11.085 6.366 22.337 0.4642 0.4718 0.2196 19440TIP3 H112943 11.035 6.290 22.309 1.1858 0.2243 -0.4427 19440TIP3 H212944 11.076 6.428 22.264 0.0887 0.9237 0.6418 19441TIP3 OH212945 4.532 3.830 3.359 -0.6686 -0.1670 -0.0469 19441TIP3 H112946 4.573 3.754 3.401 -0.5986 -0.3827 -0.4962 19441TIP3 H212947 4.479 3.870 3.428 -1.1550 -0.9507 0.0472 19442TIP3 OH212948 3.094 7.607 1.758 -0.1691 0.0050 0.3922 19442TIP3 H112949 3.098 7.552 1.680 0.9323 -0.6036 0.8586 19442TIP3 H212950 3.040 7.681 1.732 0.4880 0.0042 -1.0817 19443TIP3 OH212951 9.590 3.928 22.009 -0.2391 -0.0722 -0.0145 19443TIP3 H112952 9.675 3.963 22.034 -0.0557 -1.4794 1.5254 19443TIP3 H212953 9.561 3.878 22.086 -2.2787 0.0611 -0.6342 19444TIP3 OH212954 1.903 7.291 0.947 -0.2468 -0.2604 0.4502 19444TIP3 H112955 1.905 7.387 0.943 -0.4118 -0.2905 -0.4240 19444TIP3 H212956 1.839 7.272 1.015 0.7132 0.2534 1.5408 19445TIP3 OH212957 6.163 1.474 1.067 0.4563 -0.4825 0.4187 19445TIP3 H112958 6.179 1.380 1.060 0.7992 -0.4215 0.3917 19445TIP3 H212959 6.141 1.501 0.977 -0.0283 -0.6047 0.4956 19446TIP3 OH212960 3.571 8.602 2.088 -0.1442 0.4275 0.3059 19446TIP3 H112961 3.527 8.603 2.173 0.6573 0.8414 0.7273 19446TIP3 H212962 3.592 8.694 2.071 -3.7658 1.0086 -2.2182 19447TIP3 OH212963 2.876 4.578 19.211 0.2449 -0.3948 0.3140 19447TIP3 H112964 2.917 4.633 19.144 1.8371 -1.4155 0.3885 19447TIP3 H212965 2.842 4.640 19.276 0.7499 0.5328 -0.2968 19448TIP3 OH212966 1.854 10.853 20.464 -0.0671 0.2331 -0.5153 19448TIP3 H112967 1.889 10.772 20.427 -0.2213 0.4547 -1.1689 19448TIP3 H212968 1.761 10.851 20.444 0.0141 0.7990 -0.9891 19449TIP3 OH212969 1.615 4.651 22.501 -0.2292 0.6829 -0.1962 19449TIP3 H112970 1.617 4.653 22.405 2.1606 -2.6553 -0.4011 19449TIP3 H212971 1.706 4.670 22.526 0.4413 -3.1728 0.9736 19450TIP3 OH212972 9.109 4.507 2.736 0.8623 0.3144 0.5472 19450TIP3 H112973 9.139 4.425 2.698 1.1610 -0.0077 1.4395 19450TIP3 H212974 9.129 4.499 2.830 -0.4636 0.7914 0.8959 19451TIP3 OH212975 8.006 10.521 19.948 0.0302 0.2604 0.1866 19451TIP3 H112976 7.950 10.512 20.025 1.3459 0.9588 1.2721 19451TIP3 H212977 7.945 10.522 19.874 -1.5033 1.9808 1.3689 19452TIP3 OH212978 1.318 10.478 3.901 0.1232 0.4017 0.5666 19452TIP3 H112979 1.315 10.384 3.882 -1.7706 0.4809 0.1935 19452TIP3 H212980 1.226 10.504 3.905 0.5922 2.4565 -0.4538 19453TIP3 OH212981 9.830 7.513 1.904 0.6886 0.3116 0.5233 19453TIP3 H112982 9.786 7.494 1.987 0.0872 -0.5468 0.0297 19453TIP3 H212983 9.897 7.577 1.926 -1.1774 2.1500 1.2281 19454TIP3 OH212984 1.911 3.686 1.042 0.0099 0.3667 0.4147 19454TIP3 H112985 1.907 3.629 0.965 0.6696 -1.4806 1.6807 19454TIP3 H212986 2.003 3.686 1.067 -0.1165 1.3508 0.9265 19455TIP3 OH212987 2.924 3.063 21.675 0.3093 -0.6124 -0.7027 19455TIP3 H112988 2.850 3.003 21.668 1.0102 -1.7660 1.1174 19455TIP3 H212989 2.886 3.149 21.656 -1.4460 -1.2006 -0.1201 19456TIP3 OH212990 8.542 0.361 0.844 -0.7153 0.3039 0.3890 19456TIP3 H112991 8.625 0.390 0.807 -0.7509 0.2184 0.2425 19456TIP3 H212992 8.488 0.440 0.847 -0.3501 0.5328 1.2516 19457TIP3 OH212993 1.351 9.393 22.265 -0.2371 -0.1662 0.3755 19457TIP3 H112994 1.418 9.449 22.305 -0.4811 0.1445 0.3515 19457TIP3 H212995 1.314 9.447 22.195 -1.6640 0.3008 1.4476 19458TIP3 OH212996 2.957 1.688 2.751 -0.5343 0.1618 0.3074 19458TIP3 H112997 2.922 1.772 2.720 -1.5481 -0.0873 0.7553 19458TIP3 H212998 2.953 1.631 2.674 -0.4116 0.3392 0.1669 19459TIP3 OH212999 1.216 3.878 2.409 0.8227 -0.4232 0.1958 19459TIP3 H113000 1.210 3.782 2.403 -1.5454 -0.2195 -2.5673 19459TIP3 H213001 1.276 3.903 2.339 0.2002 0.1769 -0.1358 19460TIP3 OH213002 0.911 2.656 22.094 0.5706 0.1064 -0.3260 19460TIP3 H113003 0.869 2.620 22.016 -0.8053 0.3783 0.2616 19460TIP3 H213004 0.854 2.629 22.166 2.1599 -0.6815 0.6742 19461TIP3 OH213005 1.709 4.579 0.789 0.3002 0.0334 0.1984 19461TIP3 H113006 1.787 4.595 0.736 0.6662 0.7344 0.9397 19461TIP3 H213007 1.740 4.523 0.860 0.1542 0.4235 0.5683 19462TIP3 OH213008 3.849 0.733 1.552 0.8451 -0.4568 -0.3695 19462TIP3 H113009 3.926 0.790 1.558 -1.2382 2.3856 2.2623 19462TIP3 H213010 3.794 0.775 1.486 0.3297 -0.8752 -0.2107 19463TIP3 OH213011 8.643 3.950 1.870 -0.3710 0.5782 0.0350 19463TIP3 H113012 8.604 3.915 1.790 -0.0833 -0.2636 0.2561 19463TIP3 H213013 8.568 3.969 1.927 -0.4824 -1.3610 0.5972 19464TIP3 OH213014 1.946 10.160 2.875 0.1049 0.3744 0.8788 19464TIP3 H113015 1.957 10.079 2.925 0.2793 1.4520 2.6601 19464TIP3 H213016 1.862 10.149 2.830 0.6769 -1.2619 0.1251 19465TIP3 OH213017 6.611 6.058 20.301 -0.1702 -0.2364 -0.4717 19465TIP3 H113018 6.614 6.021 20.389 -3.2850 2.5464 1.0587 19465TIP3 H213019 6.574 5.989 20.247 0.4414 -1.5359 0.7124 19466TIP3 OH213020 2.172 3.574 0.795 -1.3055 0.3384 0.0161 19466TIP3 H113021 2.243 3.637 0.786 1.0447 -2.4096 -3.1630 19466TIP3 H213022 2.109 3.599 0.728 -1.0424 0.1141 -0.3174 19467TIP3 OH213023 1.786 0.146 22.448 -0.0818 0.4970 -0.3961 19467TIP3 H113024 1.718 0.145 22.516 -1.4204 -3.5515 -1.5630 19467TIP3 H213025 1.742 0.183 22.371 -0.6256 -0.8197 -0.7526 19468TIP3 OH213026 4.074 9.346 0.542 0.0375 0.0047 -0.4473 19468TIP3 H113027 4.117 9.430 0.527 -1.9775 1.0510 -0.6978 19468TIP3 H213028 3.981 9.363 0.525 -0.4601 -2.2253 -0.2913 19469TIP3 OH213029 6.270 8.969 20.666 -0.5920 -0.3423 0.7483 19469TIP3 H113030 6.182 8.999 20.640 -0.5079 -0.3327 0.4700 19469TIP3 H213031 6.330 9.020 20.611 -0.4192 -0.4630 0.8232 19470TIP3 OH213032 5.406 2.382 20.325 0.3460 0.1737 0.6704 19470TIP3 H113033 5.470 2.407 20.258 -1.7459 -0.3849 -1.6827 19470TIP3 H213034 5.416 2.288 20.333 -0.7332 -0.0535 -0.3888 19471TIP3 OH213035 10.385 7.845 20.561 0.4398 0.3726 -0.3931 19471TIP3 H113036 10.453 7.913 20.571 0.1798 0.6957 -0.7875 19471TIP3 H213037 10.353 7.856 20.472 1.5503 -1.3647 -1.0545 19472TIP3 OH213038 2.794 1.910 1.475 -0.4024 -0.4653 0.4642 19472TIP3 H113039 2.860 1.959 1.526 0.0888 -1.3839 0.7327 19472TIP3 H213040 2.764 1.973 1.410 1.0462 -0.1359 0.0698 19473TIP3 OH213041 9.012 6.212 20.644 -0.0340 0.2745 0.0431 19473TIP3 H113042 8.933 6.203 20.591 0.1434 2.0248 -0.5851 19473TIP3 H213043 9.069 6.269 20.592 0.9063 0.5226 1.2976 19474TIP3 OH213044 3.478 6.462 3.089 -0.0044 -0.1689 0.2115 19474TIP3 H113045 3.504 6.373 3.067 0.5318 -0.3215 1.3404 19474TIP3 H213046 3.551 6.495 3.142 -1.5062 -0.1452 2.4005 19475TIP3 OH213047 9.586 8.528 18.940 0.6848 0.3057 0.0025 19475TIP3 H113048 9.529 8.453 18.923 0.0626 0.6337 0.5604 19475TIP3 H213049 9.532 8.586 18.995 0.7458 1.6796 -1.3318 19476TIP3 OH213050 8.925 2.749 0.175 -0.5979 0.1382 -0.0635 19476TIP3 H113051 8.899 2.821 0.232 0.8418 1.2654 -0.7636 19476TIP3 H213052 8.999 2.708 0.220 0.1637 0.6646 -0.8011 19477TIP3 OH213053 5.048 1.207 0.267 -0.5103 0.3147 0.1506 19477TIP3 H113054 5.031 1.135 0.328 -1.0123 -0.1198 -0.4715 19477TIP3 H213055 5.110 1.264 0.312 1.5669 -1.5946 -0.1439 19478TIP3 OH213056 4.406 6.927 4.469 0.2689 -0.0716 -0.1253 19478TIP3 H113057 4.377 6.971 4.548 -0.2694 1.1995 -1.0025 19478TIP3 H213058 4.362 6.842 4.470 -2.3997 1.2053 -0.6737 19479TIP3 OH213059 10.147 6.785 20.555 -0.1173 -0.6956 -0.0529 19479TIP3 H113060 10.102 6.793 20.639 1.0659 -1.1322 0.6582 19479TIP3 H213061 10.233 6.748 20.578 -0.6461 -3.1744 -1.7138 19480TIP3 OH213062 4.302 11.268 0.525 0.0456 -0.1445 0.3513 19480TIP3 H113063 4.301 11.253 0.619 1.0649 0.2044 0.4332 19480TIP3 H213064 4.350 11.350 0.514 1.5384 -1.0994 -0.5809 19481TIP3 OH213065 1.403 7.657 20.528 -0.2055 0.2355 0.9289 19481TIP3 H113066 1.344 7.598 20.481 0.3809 -0.1364 0.6417 19481TIP3 H213067 1.457 7.599 20.582 0.0560 0.5481 1.0056 19482TIP3 OH213068 2.529 3.746 21.266 -0.0147 0.2029 0.6944 19482TIP3 H113069 2.559 3.822 21.215 -0.2861 -0.7249 -0.9179 19482TIP3 H213070 2.481 3.784 21.340 -0.1214 1.6156 -0.0649 19483TIP3 OH213071 11.349 7.665 18.463 0.1967 0.1224 0.2455 19483TIP3 H113072 11.408 7.647 18.536 0.7025 0.1727 -0.1446 19483TIP3 H213073 11.401 7.717 18.402 0.2159 -1.0381 -0.7704 19484TIP3 OH213074 9.835 8.455 20.676 0.1923 -0.4547 -0.3891 19484TIP3 H113075 9.830 8.411 20.760 1.6988 -0.8256 -0.4691 19484TIP3 H213076 9.894 8.529 20.691 -0.5205 0.2088 -0.8144 19485TIP3 OH213077 4.057 4.644 22.337 -0.7626 -0.2161 0.0390 19485TIP3 H113078 3.994 4.587 22.380 -0.1780 0.8117 2.4408 19485TIP3 H213079 4.006 4.723 22.316 -0.5966 0.0900 0.7615 19486TIP3 OH213080 3.285 0.716 20.878 -0.2260 0.4829 0.0101 19486TIP3 H113081 3.259 0.633 20.919 -1.5079 0.5946 -0.5586 19486TIP3 H213082 3.232 0.782 20.922 0.9704 1.0572 0.6370 19487TIP3 OH213083 9.728 7.255 2.921 0.0935 -0.1324 0.1065 19487TIP3 H113084 9.815 7.293 2.935 -1.1536 3.4459 -0.7532 19487TIP3 H213085 9.680 7.278 3.000 -0.0655 -2.4180 0.7390 19488TIP3 OH213086 3.899 1.422 21.975 1.0667 -0.0795 -0.5312 19488TIP3 H113087 3.977 1.414 22.030 1.1383 -1.5910 -0.8180 19488TIP3 H213088 3.909 1.507 21.933 2.4561 -0.1447 -0.3791 19489TIP3 OH213089 6.280 6.971 0.227 -0.5892 0.0651 -0.1221 19489TIP3 H113090 6.242 7.027 0.159 -2.6884 -1.5838 -0.4216 19489TIP3 H213091 6.336 6.910 0.179 -0.9338 -0.1862 -0.2089 19490TIP3 OH213092 1.533 2.940 20.167 0.2650 -0.3403 -0.0544 19490TIP3 H113093 1.468 2.967 20.232 0.7834 0.2898 0.2144 19490TIP3 H213094 1.514 2.993 20.090 0.1884 -0.4712 -0.1271 19491TIP3 OH213095 9.376 7.929 20.361 0.1637 -0.5319 0.3309 19491TIP3 H113096 9.292 7.893 20.332 -0.2654 1.0613 -0.5106 19491TIP3 H213097 9.389 7.892 20.448 -1.0628 -1.3682 0.1841 19492TIP3 OH213098 2.140 8.410 19.325 0.6616 0.1088 -0.1721 19492TIP3 H113099 2.135 8.464 19.246 -1.6721 -0.0768 -0.2108 19492TIP3 H213100 2.166 8.323 19.293 0.7761 0.3023 -0.6033 19493TIP3 OH213101 6.346 8.174 2.632 -0.8719 0.2717 0.0134 19493TIP3 H113102 6.427 8.133 2.662 -1.2997 0.5407 1.6745 19493TIP3 H213103 6.373 8.240 2.569 -0.0022 -1.0837 -1.0995 19494TIP3 OH213104 0.785 10.421 0.709 -0.0050 -0.0904 -0.1281 19494TIP3 H113105 0.690 10.430 0.719 -0.0153 0.7275 -0.7982 19494TIP3 H213106 0.822 10.483 0.771 0.0243 1.2765 -1.4483 19495TIP3 OH213107 4.702 7.779 1.109 -0.0244 -0.2405 -0.1640 19495TIP3 H113108 4.757 7.829 1.170 -1.4432 0.4774 0.5726 19495TIP3 H213109 4.632 7.839 1.084 -0.3500 -1.0444 -1.2922 19496TIP3 OH213110 7.312 6.578 1.120 0.0819 -0.0453 0.0795 19496TIP3 H113111 7.325 6.545 1.209 2.9686 -0.0628 -0.2529 19496TIP3 H213112 7.323 6.501 1.065 0.0346 0.2646 -0.3658 19497TIP3 OH213113 10.478 1.717 3.258 0.0390 -0.0592 0.0820 19497TIP3 H113114 10.527 1.643 3.223 0.4210 -0.4941 1.4709 19497TIP3 H213115 10.541 1.765 3.311 -0.3416 0.9847 -0.3704 19498TIP3 OH213116 4.960 8.644 21.242 -0.2060 -0.1763 0.3149 19498TIP3 H113117 4.945 8.622 21.334 -1.3084 0.0183 0.2001 19498TIP3 H213118 4.963 8.740 21.241 0.7332 -0.2012 0.2730 19499TIP3 OH213119 3.035 1.872 20.425 0.1778 0.0553 0.5407 19499TIP3 H113120 3.127 1.843 20.426 1.0856 2.6354 0.4612 19499TIP3 H213121 3.008 1.870 20.516 1.5724 2.5809 1.1227 19500TIP3 OH213122 2.699 9.916 1.544 -0.0338 0.1236 -0.0146 19500TIP3 H113123 2.725 9.858 1.473 1.2486 0.3551 0.2400 19500TIP3 H213124 2.751 9.995 1.530 0.4594 0.0647 1.3381 19501TIP3 OH213125 8.292 6.176 21.015 -0.0272 0.0492 0.0407 19501TIP3 H113126 8.260 6.135 20.935 -2.2263 0.1053 0.8323 19501TIP3 H213127 8.250 6.262 21.017 -1.5759 -0.6815 2.1581 19502TIP3 OH213128 3.680 10.464 0.372 0.2538 0.2323 0.4667 19502TIP3 H113129 3.598 10.500 0.405 0.0917 0.2030 0.0992 19502TIP3 H213130 3.664 10.371 0.361 0.5488 0.1100 1.0319 19503TIP3 OH213131 2.803 2.612 2.646 -0.1933 -0.3502 0.5531 19503TIP3 H113132 2.811 2.518 2.632 0.7450 -0.3192 0.8460 19503TIP3 H213133 2.869 2.633 2.711 2.7495 1.2256 -2.6085 19504TIP3 OH213134 6.524 5.442 21.420 -0.5366 0.5489 -0.3213 19504TIP3 H113135 6.475 5.496 21.358 -0.3801 0.0108 -0.9311 19504TIP3 H213136 6.612 5.479 21.422 -0.7037 0.9311 0.0404 19505TIP3 OH213137 10.314 2.402 1.675 0.1823 0.3645 0.7139 19505TIP3 H113138 10.314 2.494 1.650 1.1318 -0.2422 -1.9426 19505TIP3 H213139 10.400 2.370 1.649 -0.5769 -1.5388 0.3013 19506TIP3 OH213140 6.317 2.666 0.291 0.0145 -0.1353 -0.1764 19506TIP3 H113141 6.349 2.753 0.316 0.6251 -0.5194 0.3925 19506TIP3 H213142 6.394 2.621 0.258 -0.3181 -0.4413 -0.5493 19507TIP3 OH213143 6.691 0.331 3.079 -0.2046 0.2788 0.4318 19507TIP3 H113144 6.675 0.280 3.000 -1.0972 -0.7130 1.2101 19507TIP3 H213145 6.608 0.376 3.096 0.2538 1.1699 0.3266 19508TIP3 OH213146 6.950 7.748 19.989 0.0437 0.2398 -0.3053 19508TIP3 H113147 6.911 7.835 19.988 -1.0493 -0.1968 1.0459 19508TIP3 H213148 7.038 7.761 19.955 1.1662 2.5433 3.0239 19509TIP3 OH213149 9.555 11.347 3.441 0.7332 0.0830 0.1813 19509TIP3 H113150 9.597 11.396 3.511 -0.3111 -0.1071 0.9702 19509TIP3 H213151 9.552 11.257 3.473 -2.3029 0.4225 1.2641 19510TIP3 OH213152 5.076 2.118 21.841 0.6275 -0.2646 0.3970 19510TIP3 H113153 5.072 2.208 21.810 -2.0612 -0.6351 -0.6153 19510TIP3 H213154 5.125 2.123 21.923 0.4286 2.1309 0.4433 19511TIP3 OH213155 5.623 10.696 2.414 0.2397 0.6817 0.1813 19511TIP3 H113156 5.544 10.725 2.461 0.9466 0.0951 1.8002 19511TIP3 H213157 5.693 10.752 2.447 0.3308 2.1867 -2.3098 19512TIP3 OH213158 2.746 4.851 19.107 0.5267 -0.2556 0.5819 19512TIP3 H113159 2.708 4.772 19.067 0.8794 -0.3100 0.3505 19512TIP3 H213160 2.721 4.922 19.048 -1.0337 0.0305 1.5541 19513TIP3 OH213161 3.010 4.484 21.588 -0.0778 0.1076 0.3758 19513TIP3 H113162 2.916 4.506 21.585 -0.3746 -1.1531 0.1153 19513TIP3 H213163 3.015 4.393 21.559 1.4120 0.6346 -1.1954 19514TIP3 OH213164 10.231 2.964 21.262 0.5157 -0.5707 -0.0942 19514TIP3 H113165 10.178 2.886 21.279 1.8691 -1.8463 -1.3873 19514TIP3 H213166 10.321 2.937 21.280 0.9360 0.9705 0.2747 19515TIP3 OH213167 3.753 7.204 1.937 -0.1531 -0.6714 0.0962 19515TIP3 H113168 3.751 7.246 2.023 -1.1138 -0.2176 -0.1213 19515TIP3 H213169 3.664 7.219 1.903 1.0166 1.8094 -2.2164 19516TIP3 OH213170 6.886 3.676 20.461 -0.8863 0.4993 -0.0689 19516TIP3 H113171 6.980 3.678 20.478 -1.0508 0.3481 0.9080 19516TIP3 H213172 6.856 3.595 20.503 -1.5345 0.8215 0.0929 19517TIP3 OH213173 8.000 7.642 1.226 -0.1474 -0.0766 0.0423 19517TIP3 H113174 7.924 7.675 1.178 -0.3673 -1.5846 -0.7055 19517TIP3 H213175 7.967 7.567 1.276 0.8624 -0.8873 -0.4531 19518TIP3 OH213176 4.334 3.116 0.525 0.3913 0.0491 0.3739 19518TIP3 H113177 4.241 3.117 0.500 0.6619 -2.4127 -0.9737 19518TIP3 H213178 4.354 3.208 0.543 -2.2145 0.6986 0.4068 19519TIP3 OH213179 8.914 1.012 21.004 0.1870 -0.4517 -0.5170 19519TIP3 H113180 8.837 0.978 21.051 -1.7306 1.8862 -1.7545 19519TIP3 H213181 8.946 0.936 20.955 -2.3793 -1.1739 -1.2684 19520TIP3 OH213182 10.505 1.615 2.368 -0.3819 0.1084 -0.1474 19520TIP3 H113183 10.418 1.617 2.408 -0.8856 0.0530 -1.1887 19520TIP3 H213184 10.497 1.671 2.291 0.1838 -0.7648 -0.8649 19521TIP3 OH213185 4.162 10.737 1.763 0.6956 -0.6313 -0.5860 19521TIP3 H113186 4.225 10.707 1.829 0.8818 -0.9221 -0.8996 19521TIP3 H213187 4.128 10.819 1.800 1.1914 -0.5121 -0.3731 19522TIP3 OH213188 4.536 5.563 21.671 0.0761 -0.6039 0.1016 19522TIP3 H113189 4.462 5.528 21.622 -0.2679 1.2355 -0.7788 19522TIP3 H213190 4.556 5.646 21.628 0.9570 0.2003 1.9495 19523TIP3 OH213191 7.813 8.207 3.743 0.8648 0.1754 -0.0417 19523TIP3 H113192 7.907 8.194 3.734 0.8676 -1.3049 1.5650 19523TIP3 H213193 7.779 8.120 3.764 -0.5661 1.0709 1.5326 19524TIP3 OH213194 3.895 4.183 21.573 0.0434 0.2136 -0.0060 19524TIP3 H113195 3.953 4.113 21.600 -0.7083 -0.1072 0.8356 19524TIP3 H213196 3.833 4.142 21.512 -1.2230 -0.2151 1.4932 19525TIP3 OH213197 11.546 2.867 3.329 -0.5535 1.0865 0.0335 19525TIP3 H113198 11.583 2.788 3.288 0.4157 1.2553 0.5524 19525TIP3 H213199 11.607 2.888 3.400 -0.9327 2.1620 0.0587 19526TIP3 OH213200 4.091 5.117 2.971 -0.7434 0.5061 -0.1525 19526TIP3 H113201 4.173 5.167 2.974 -0.5495 0.1673 0.8199 19526TIP3 H213202 4.118 5.028 2.992 -1.6728 0.8719 3.1315 19527TIP3 OH213203 0.855 8.464 0.182 -0.2804 -0.2112 0.4971 19527TIP3 H113204 0.919 8.533 0.166 0.6075 -0.8056 1.3203 19527TIP3 H213205 0.904 8.383 0.167 -0.7316 -0.6839 1.4562 19528TIP3 OH213206 0.701 8.444 19.839 0.2418 0.3413 0.7212 19528TIP3 H113207 0.662 8.489 19.764 -1.8615 -0.3845 1.3318 19528TIP3 H213208 0.737 8.514 19.893 -0.5852 1.0688 0.3373 19529TIP3 OH213209 6.525 3.584 20.072 -0.8101 0.0770 0.3441 19529TIP3 H113210 6.451 3.613 20.127 0.3492 3.0202 0.5575 19529TIP3 H213211 6.515 3.635 19.991 -0.5060 -1.5611 -0.7593 19530TIP3 OH213212 0.329 5.921 2.525 0.2057 0.5504 0.6360 19530TIP3 H113213 0.360 6.007 2.555 1.0051 -0.3052 2.4522 19530TIP3 H213214 0.243 5.912 2.567 0.7582 -0.1039 1.6891 19531TIP3 OH213215 11.319 6.482 20.341 0.3185 0.2388 -0.6570 19531TIP3 H113216 11.259 6.507 20.270 0.2754 0.2243 -0.6258 19531TIP3 H213217 11.404 6.516 20.313 0.1353 1.0173 -0.3063 19532TIP3 OH213218 2.587 10.774 0.932 0.1450 -0.3662 0.2870 19532TIP3 H113219 2.646 10.711 0.974 2.0263 1.9232 1.3290 19532TIP3 H213220 2.522 10.794 0.999 -0.9858 -1.7712 -0.3449 19533TIP3 OH213221 10.846 0.137 1.675 -0.2233 -0.0890 -0.1868 19533TIP3 H113222 10.796 0.072 1.624 -2.1733 0.4049 0.9919 19533TIP3 H213223 10.832 0.112 1.766 1.8631 0.0099 0.2187 19534TIP3 OH213224 6.755 0.852 2.655 -0.8688 0.2416 -0.5977 19534TIP3 H113225 6.778 0.858 2.747 0.2747 0.8477 -0.9019 19534TIP3 H213226 6.707 0.933 2.637 -1.8562 -0.2727 -0.3472 19535TIP3 OH213227 1.713 4.991 19.130 -0.4662 -0.1578 -0.2046 19535TIP3 H113228 1.628 4.964 19.097 -0.1298 -0.5301 -0.7882 19535TIP3 H213229 1.762 5.019 19.053 0.0602 -0.2843 0.0716 19536TIP3 OH213230 9.474 1.760 1.979 -0.0230 -0.0600 0.0649 19536TIP3 H113231 9.475 1.693 1.911 0.1931 -0.9522 0.9368 19536TIP3 H213232 9.384 1.760 2.011 0.3507 -1.0707 1.1598 19537TIP3 OH213233 8.825 10.233 0.772 -0.2634 -0.7434 -0.2545 19537TIP3 H113234 8.896 10.214 0.833 -1.0214 0.0748 0.9194 19537TIP3 H213235 8.819 10.329 0.772 -3.0603 -0.7969 1.7410 19538TIP3 OH213236 4.158 11.287 19.176 -0.2161 -0.6455 -0.0420 19538TIP3 H113237 4.104 11.260 19.250 -0.0833 -0.5293 0.0981 19538TIP3 H213238 4.101 11.277 19.100 -0.1506 -1.3705 -0.0001 19539TIP3 OH213239 5.206 8.817 21.011 0.2239 -0.6806 -0.1347 19539TIP3 H113240 5.297 8.841 20.992 -0.2277 1.3035 0.0111 19539TIP3 H213241 5.211 8.761 21.088 1.2592 0.4038 0.6214 19540TIP3 OH213242 6.021 7.822 20.791 -0.5186 0.1748 0.2450 19540TIP3 H113243 5.949 7.797 20.849 0.3342 0.0072 1.2616 19540TIP3 H213244 6.046 7.741 20.747 -1.3966 0.3695 -0.6453 19541TIP3 OH213245 0.785 1.382 2.758 0.0948 0.8473 0.4974 19541TIP3 H113246 0.721 1.311 2.748 0.7572 -0.2024 2.8845 19541TIP3 H213247 0.764 1.421 2.843 1.8561 1.2555 0.7829 19542TIP3 OH213248 7.691 9.909 1.639 0.2255 -0.1827 0.3810 19542TIP3 H113249 7.596 9.919 1.640 0.0320 -1.4577 -1.1979 19542TIP3 H213250 7.725 9.994 1.668 -1.3798 0.3527 0.7652 19543TIP3 OH213251 0.123 4.083 3.380 0.3609 -0.1587 -0.3784 19543TIP3 H113252 0.061 4.063 3.450 -1.0269 0.9890 -1.2480 19543TIP3 H213253 0.197 4.124 3.426 -0.4764 0.4888 0.4475 19544TIP3 OH213254 8.125 2.505 20.016 -0.0625 -0.1342 -0.0025 19544TIP3 H113255 8.087 2.418 20.027 0.1803 0.0047 2.4443 19544TIP3 H213256 8.055 2.557 19.977 -0.8966 -0.9326 0.4060 19545TIP3 OH213257 3.181 11.034 21.585 0.1726 -0.5875 -0.2834 19545TIP3 H113258 3.120 10.999 21.649 1.3549 -2.9277 -0.3097 19545TIP3 H213259 3.251 11.072 21.638 1.2364 -2.6744 -0.0709 19546TIP3 OH213260 1.378 1.688 21.804 -0.0365 0.0927 -0.3123 19546TIP3 H113261 1.407 1.638 21.728 -0.1105 -1.5333 0.6750 19546TIP3 H213262 1.321 1.628 21.852 1.1932 0.4785 1.7931 19547TIP3 OH213263 3.248 4.563 19.482 0.0126 0.1019 -0.2335 19547TIP3 H113264 3.217 4.552 19.572 2.0537 1.2488 0.6717 19547TIP3 H213265 3.181 4.617 19.440 -0.1195 1.0564 1.1423 19548TIP3 OH213266 4.033 6.695 4.175 -0.2905 0.0388 0.7775 19548TIP3 H113267 4.032 6.731 4.263 -1.6083 0.1489 0.7303 19548TIP3 H213268 4.123 6.663 4.163 -0.0898 0.0572 2.1351 19549TIP3 OH213269 0.377 4.701 3.546 0.2055 0.1489 0.5644 19549TIP3 H113270 0.302 4.670 3.596 1.2287 0.8939 2.6604 19549TIP3 H213271 0.453 4.668 3.593 1.2375 0.7788 -0.5864 19550TIP3 OH213272 9.683 3.893 22.295 0.6520 -0.9155 0.6485 19550TIP3 H113273 9.709 3.981 22.266 -2.0977 -0.2580 -0.1423 19550TIP3 H213274 9.696 3.894 22.390 0.2173 0.5272 0.7164 19551TIP3 OH213275 6.202 8.753 21.857 -0.4355 0.1152 0.0510 19551TIP3 H113276 6.187 8.825 21.796 1.2127 0.5987 0.1765 19551TIP3 H213277 6.207 8.675 21.800 1.1729 0.5724 -0.4882 19552TIP3 OH213278 10.759 3.791 1.614 -0.3023 -0.1929 0.7496 19552TIP3 H113279 10.846 3.752 1.608 -0.9002 -1.6447 0.9718 19552TIP3 H213280 10.771 3.882 1.589 1.4907 -0.0591 1.9881 19553TIP3 OH213281 10.765 5.472 21.547 0.2183 0.7183 0.1388 19553TIP3 H113282 10.742 5.408 21.615 -0.5484 0.1166 -0.6658 19553TIP3 H213283 10.824 5.425 21.489 0.5335 1.1032 0.1409 19554TIP3 OH213284 4.586 3.808 20.314 -0.5072 -0.7189 0.1970 19554TIP3 H113285 4.640 3.886 20.324 -0.8388 -0.4258 -0.2384 19554TIP3 H213286 4.649 3.738 20.297 -0.3103 -0.0158 -2.5298 19555TIP3 OH213287 2.967 1.852 0.570 0.2801 0.2970 -0.3358 19555TIP3 H113288 2.902 1.832 0.502 1.0138 0.9233 -1.2418 19555TIP3 H213289 2.951 1.944 0.593 0.8718 0.4774 -0.6132 19556TIP3 OH213290 1.006 1.901 0.709 -0.6086 0.1021 -0.2110 19556TIP3 H113291 1.095 1.937 0.709 -0.8031 0.5777 -0.0997 19556TIP3 H213292 1.010 1.830 0.773 0.1254 -0.9540 -1.3818 19557TIP3 OH213293 2.687 8.399 22.005 -0.6263 0.1004 -0.3874 19557TIP3 H113294 2.645 8.359 22.081 -0.2734 0.0132 -0.2360 19557TIP3 H213295 2.762 8.342 21.987 -1.6364 -0.8531 -1.8362 19558TIP3 OH213296 3.349 1.695 0.438 0.4585 -0.3306 -0.0383 19558TIP3 H113297 3.319 1.751 0.509 0.0353 1.1745 -1.3307 19558TIP3 H213298 3.432 1.659 0.469 1.2134 1.7449 0.5360 19559TIP3 OH213299 1.878 4.059 1.053 0.7231 0.1977 -0.0005 19559TIP3 H113300 1.897 4.003 0.977 1.9704 0.0955 0.3677 19559TIP3 H213301 1.964 4.079 1.090 0.2323 1.5272 0.4801 19560TIP3 OH213302 11.287 4.488 22.072 -0.1232 -0.1873 -0.6994 19560TIP3 H113303 11.270 4.403 22.032 -1.1328 -0.0720 -0.5467 19560TIP3 H213304 11.209 4.541 22.050 -0.2389 0.1877 0.5397 19561TIP3 OH213305 8.855 7.678 0.155 0.2384 0.1432 -0.0028 19561TIP3 H113306 8.789 7.745 0.174 1.2139 0.8452 1.0861 19561TIP3 H213307 8.832 7.605 0.213 -0.1330 0.0066 -0.3203 19562TIP3 OH213308 8.118 2.367 3.314 0.1926 0.1169 -0.3183 19562TIP3 H113309 8.096 2.333 3.401 0.8316 -1.6931 -0.8174 19562TIP3 H213310 8.042 2.420 3.290 -1.0843 -1.2799 0.3840 19563TIP3 OH213311 1.255 0.814 2.493 0.0665 0.0857 0.0508 19563TIP3 H113312 1.167 0.825 2.529 -0.2582 -2.7125 0.3318 19563TIP3 H213313 1.314 0.847 2.561 -0.7301 0.9867 0.3081 19564TIP3 OH213314 2.608 10.072 19.384 0.0707 0.0765 -0.4052 19564TIP3 H113315 2.587 10.057 19.292 0.9971 -1.0198 -0.4602 19564TIP3 H213316 2.569 9.997 19.430 2.1644 -1.0197 -0.3018 19565TIP3 OH213317 6.239 11.223 21.808 0.2371 0.2593 0.1714 19565TIP3 H113318 6.187 11.276 21.747 0.4939 0.4170 0.0832 19565TIP3 H213319 6.176 11.187 21.869 -0.1558 -0.7431 -0.8031 19566TIP3 OH213320 1.725 5.575 2.592 0.3006 -0.6641 0.4660 19566TIP3 H113321 1.795 5.574 2.657 -0.8033 1.1694 1.7931 19566TIP3 H213322 1.700 5.668 2.585 -1.3283 -1.1383 -0.6714 19567TIP3 OH213323 4.079 6.395 4.077 -0.2574 0.4913 -0.6830 19567TIP3 H113324 4.153 6.351 4.034 0.4604 0.4483 0.5444 19567TIP3 H213325 4.121 6.459 4.135 -1.1821 0.3760 0.1260 19568TIP3 OH213326 5.818 6.530 18.923 0.0177 0.5023 -0.8470 19568TIP3 H113327 5.853 6.604 18.973 0.1669 -0.7515 1.0085 19568TIP3 H213328 5.889 6.505 18.864 1.1157 -0.0394 0.6565 19569TIP3 OH213329 11.400 6.376 21.380 -0.2647 0.0213 0.4223 19569TIP3 H113330 11.453 6.389 21.459 0.0951 -0.0283 0.1922 19569TIP3 H213331 11.402 6.281 21.366 0.2166 0.0888 -0.0104 19570TIP3 OH213332 3.129 6.009 20.270 0.7491 0.1229 -0.1682 19570TIP3 H113333 3.220 6.028 20.249 0.5478 1.8959 0.3573 19570TIP3 H213334 3.134 5.943 20.339 1.6089 -0.3762 -0.6962 19571TIP3 OH213335 5.774 4.090 2.316 -0.1407 -0.3188 -0.3971 19571TIP3 H113336 5.717 4.031 2.266 0.0585 -1.6003 0.8403 19571TIP3 H213337 5.752 4.074 2.407 1.2068 0.2143 0.0515 19572TIP3 OH213338 6.393 0.457 21.465 -0.1563 0.1185 -0.0869 19572TIP3 H113339 6.409 0.409 21.546 -0.4603 -0.1483 -0.1842 19572TIP3 H213340 6.303 0.488 21.472 -0.6401 -1.0473 -0.9011 19573TIP3 OH213341 7.110 9.204 3.159 -0.3930 0.2632 0.3298 19573TIP3 H113342 7.172 9.211 3.086 0.8652 -1.2468 1.2011 19573TIP3 H213343 7.059 9.125 3.139 0.5327 -0.6558 1.4568 19574TIP3 OH213344 6.955 4.850 20.335 -0.1664 -0.3448 -0.3721 19574TIP3 H113345 6.944 4.857 20.430 1.0396 2.2367 -0.3446 19574TIP3 H213346 7.045 4.877 20.319 -0.7190 0.5291 -2.3503 19575TIP3 OH213347 0.433 4.105 0.445 -0.2412 0.0688 -0.5234 19575TIP3 H113348 0.388 4.076 0.366 0.0536 -0.1650 -0.6073 19575TIP3 H213349 0.506 4.158 0.413 -0.6525 0.7421 -0.3771 19576TIP3 OH213350 0.263 8.423 21.385 -0.2672 0.0657 0.4390 19576TIP3 H113351 0.323 8.491 21.416 0.0874 0.2175 -0.5290 19576TIP3 H213352 0.260 8.359 21.456 0.3285 0.5015 0.8706 19577TIP3 OH213353 5.828 10.956 0.954 0.1847 -1.0508 -0.4679 19577TIP3 H113354 5.798 11.010 1.027 -0.0485 -0.4666 -0.9983 19577TIP3 H213355 5.898 10.902 0.992 1.2215 0.4240 -0.1929 19578TIP3 OH213356 8.216 8.832 1.713 -0.2209 0.3300 0.0785 19578TIP3 H113357 8.157 8.904 1.691 -2.5706 -1.3738 0.5032 19578TIP3 H213358 8.163 8.753 1.704 2.4662 -1.4973 -1.1498 19579TIP3 OH213359 4.061 7.634 3.254 -0.7490 0.5286 0.1484 19579TIP3 H113360 4.109 7.687 3.191 -0.1389 -1.1740 -0.8943 19579TIP3 H213361 4.036 7.555 3.205 -0.1447 -0.9121 2.0406 19580TIP3 OH213362 3.191 0.614 19.852 -0.0437 -0.4171 0.2859 19580TIP3 H113363 3.109 0.566 19.847 -0.2455 -0.0847 0.4116 19580TIP3 H213364 3.174 0.685 19.914 -0.1195 0.5495 -0.8056 19581TIP3 OH213365 7.337 8.815 19.005 -0.3185 -0.1069 0.2596 19581TIP3 H113366 7.361 8.808 19.098 0.1060 2.7850 0.4617 19581TIP3 H213367 7.265 8.878 19.004 2.1305 2.9068 -1.6050 19582TIP3 OH213368 10.066 1.827 3.731 0.2548 0.2017 0.6168 19582TIP3 H113369 9.983 1.872 3.747 -0.4229 -0.8446 0.1422 19582TIP3 H213370 10.057 1.744 3.777 0.6380 -0.3421 -0.2722 19583TIP3 OH213371 9.822 5.241 0.556 0.2110 0.6320 -0.2123 19583TIP3 H113372 9.912 5.236 0.524 -0.3589 1.0200 -1.9686 19583TIP3 H213373 9.807 5.334 0.572 0.3110 0.4991 0.7109 19584TIP3 OH213374 7.611 3.882 1.111 0.2268 -0.0482 0.5094 19584TIP3 H113375 7.588 3.824 1.038 0.2116 1.2442 -0.5397 19584TIP3 H213376 7.531 3.885 1.165 0.1993 -0.9124 0.5319 19585TIP3 OH213377 5.568 3.309 0.801 -0.3527 -0.1692 -0.4168 19585TIP3 H113378 5.490 3.255 0.810 -0.6339 0.1424 -0.9426 19585TIP3 H213379 5.610 3.277 0.721 -0.0521 -0.1942 -0.2510 19586TIP3 OH213380 3.630 10.909 2.288 0.8889 0.5835 -0.6119 19586TIP3 H113381 3.599 10.943 2.204 -1.6375 -1.5423 -0.6409 19586TIP3 H213382 3.673 10.826 2.267 -2.4842 -1.5922 0.2948 19587TIP3 OH213383 2.910 6.914 20.601 0.0628 -0.2241 -0.0778 19587TIP3 H113384 2.837 6.969 20.629 -0.1123 -1.2329 1.6017 19587TIP3 H213385 2.984 6.974 20.593 -0.6240 0.5912 -0.4905 19588TIP3 OH213386 3.708 10.883 1.704 0.1598 0.2976 -0.4788 19588TIP3 H113387 3.673 10.890 1.615 2.0596 -1.0587 -1.4020 19588TIP3 H213388 3.699 10.790 1.726 0.4942 0.4614 0.3883 19589TIP3 OH213389 10.843 9.580 22.047 -0.8625 0.1023 0.0614 19589TIP3 H113390 10.924 9.534 22.023 -1.0789 -0.8031 0.9523 19589TIP3 H213391 10.801 9.521 22.110 -1.6630 1.0770 0.4646 19590TIP3 OH213392 5.241 10.167 1.386 0.0099 0.4412 -0.1111 19590TIP3 H113393 5.228 10.151 1.480 0.6117 -1.4687 -0.3055 19590TIP3 H213394 5.165 10.127 1.344 0.5922 -0.2484 -0.5286 19591TIP3 OH213395 6.616 0.206 0.960 0.7124 -0.6075 -0.5815 19591TIP3 H113396 6.587 0.115 0.955 0.1949 -0.5318 0.7473 19591TIP3 H213397 6.536 0.257 0.949 0.9200 -0.3135 -0.7390 19592TIP3 OH213398 2.887 10.956 20.418 0.2902 0.2805 -0.2396 19592TIP3 H113399 2.830 10.890 20.459 -1.5442 2.0608 0.2302 19592TIP3 H213400 2.975 10.934 20.449 -0.4701 -1.0033 1.1661 19593TIP3 OH213401 4.735 2.245 0.091 0.2245 -0.5825 0.3063 19593TIP3 H113402 4.824 2.277 0.082 -0.6000 1.6275 -0.6165 19593TIP3 H213403 4.680 2.311 0.048 -1.9568 -1.2871 1.7949 19594TIP3 OH213404 0.274 10.126 19.158 0.1858 -0.3330 -0.1753 19594TIP3 H113405 0.203 10.090 19.211 1.0673 -1.5621 0.2256 19594TIP3 H213406 0.249 10.104 19.068 -0.7581 0.7512 -0.1954 19595TIP3 OH213407 7.106 0.063 1.116 -0.1148 -0.4205 -0.3799 19595TIP3 H113408 7.016 0.054 1.083 -0.0282 0.2014 -0.8226 19595TIP3 H213409 7.096 0.094 1.206 -0.3484 -0.5410 -0.3646 19596TIP3 OH213410 8.638 1.384 20.989 0.3602 -0.1156 0.1167 19596TIP3 H113411 8.700 1.331 21.039 0.5093 -0.0163 0.0351 19596TIP3 H213412 8.552 1.355 21.021 0.3545 -1.7005 -1.1655 19597TIP3 OH213413 2.541 7.324 2.592 0.2138 -0.0480 0.1992 19597TIP3 H113414 2.552 7.330 2.687 1.6818 0.6709 0.0071 19597TIP3 H213415 2.450 7.298 2.580 0.0965 -0.4763 1.8130 19598TIP3 OH213416 3.457 5.555 0.972 -0.7016 -0.4211 -0.1923 19598TIP3 H113417 3.475 5.509 0.890 -0.4167 0.3268 -0.5603 19598TIP3 H213418 3.485 5.494 1.040 0.5935 -0.4192 -0.6938 19599TIP3 OH213419 1.264 9.729 20.477 0.2058 -0.1555 -0.5256 19599TIP3 H113420 1.293 9.653 20.528 3.4585 2.0372 1.2658 19599TIP3 H213421 1.188 9.762 20.525 0.3541 -0.8105 0.1828 19600TIP3 OH213422 1.582 3.941 18.563 0.1142 -0.6671 -0.7454 19600TIP3 H113423 1.634 3.985 18.496 1.5098 -1.4957 -0.2683 19600TIP3 H213424 1.570 4.007 18.631 -0.2978 -0.1749 -1.2852 19601TIP3 OH213425 5.904 5.755 0.894 0.0297 -0.1120 -0.2574 19601TIP3 H113426 5.961 5.697 0.943 -1.5830 -3.0198 -1.5120 19601TIP3 H213427 5.829 5.771 0.952 -0.2908 -0.7132 -0.4936 19602TIP3 OH213428 2.539 7.938 1.354 -0.5460 -0.1784 -0.1533 19602TIP3 H113429 2.634 7.931 1.348 -0.5966 -3.2344 1.0246 19602TIP3 H213430 2.515 7.884 1.429 -3.3855 -1.3391 -1.7525 19603TIP3 OH213431 6.326 8.439 21.290 -0.3141 -0.5721 0.4063 19603TIP3 H113432 6.394 8.461 21.355 -1.6810 -0.9532 2.0239 19603TIP3 H213433 6.354 8.355 21.254 0.5423 -0.2827 0.3505 19604TIP3 OH213434 3.362 1.349 0.695 0.4789 -0.3868 -0.2016 19604TIP3 H113435 3.280 1.312 0.663 -0.1702 1.9059 -1.3883 19604TIP3 H213436 3.337 1.402 0.770 -0.0622 3.8814 -3.0361 19605TIP3 OH213437 8.980 8.856 1.663 -0.1601 -1.0510 0.9727 19605TIP3 H113438 8.940 8.833 1.579 0.8729 1.5528 -0.3418 19605TIP3 H213439 8.928 8.930 1.695 1.2432 -0.0626 1.0826 19606TIP3 OH213440 6.751 4.130 1.774 0.4574 -0.0593 0.8771 19606TIP3 H113441 6.784 4.208 1.730 -0.0329 -0.1142 0.4075 19606TIP3 H213442 6.734 4.068 1.704 -0.6644 -0.0228 1.1074 19607TIP3 OH213443 3.981 0.500 20.979 -0.3844 -0.3257 -0.0951 19607TIP3 H113444 3.986 0.449 20.898 0.1693 0.4361 -0.5505 19607TIP3 H213445 3.912 0.458 21.029 0.4867 -1.9351 -0.1765 19608TIP3 OH213446 5.075 4.727 18.874 -0.3167 -0.3702 0.3911 19608TIP3 H113447 5.042 4.757 18.959 -0.2942 -0.3084 0.3792 19608TIP3 H213448 5.110 4.640 18.891 1.4794 0.4002 0.8790 19609TIP3 OH213449 4.113 6.944 3.009 -0.4269 0.6319 0.2750 19609TIP3 H113450 4.050 7.014 3.030 0.2794 1.4493 -0.2435 19609TIP3 H213451 4.100 6.879 3.077 0.7325 2.4740 2.3975 19610TIP3 OH213452 10.478 4.149 1.853 -0.1947 0.5045 0.5534 19610TIP3 H113453 10.558 4.179 1.895 0.1622 -0.5607 0.6603 19610TIP3 H213454 10.427 4.229 1.837 1.5085 1.3782 -0.8473 19611TIP3 OH213455 2.945 4.432 0.227 0.1269 -0.3174 -0.7470 19611TIP3 H113456 2.958 4.527 0.220 -0.6916 -0.1005 0.3335 19611TIP3 H213457 2.920 4.405 0.138 -0.0804 0.5624 -0.9688 19612TIP3 OH213458 3.987 6.750 3.186 -0.1073 -0.4182 -0.2991 19612TIP3 H113459 3.944 6.664 3.186 0.5692 -0.8537 -3.3403 19612TIP3 H213460 3.916 6.812 3.205 -1.4094 -1.3723 -1.8152 19613TIP3 OH213461 4.533 9.184 21.214 0.6356 -0.3827 -0.1432 19613TIP3 H113462 4.507 9.242 21.285 0.1950 0.3264 -0.8580 19613TIP3 H213463 4.628 9.188 21.213 0.6197 0.2059 -0.0671 19614TIP3 OH213464 3.570 8.419 0.632 -0.7396 -0.1132 0.5777 19614TIP3 H113465 3.495 8.475 0.614 -0.0603 0.2226 -1.3907 19614TIP3 H213466 3.535 8.350 0.688 -2.7508 -0.4672 -0.9944 19615TIP3 OH213467 2.933 5.772 20.331 -0.7568 0.4316 -0.4390 19615TIP3 H113468 2.904 5.714 20.402 0.6485 0.5413 0.2594 19615TIP3 H213469 2.881 5.852 20.342 -0.1615 0.6689 0.8449 19616TIP3 OH213470 5.192 0.470 21.332 -0.0013 -0.2387 -0.1200 19616TIP3 H113471 5.233 0.390 21.367 1.6033 -0.2939 -1.9383 19616TIP3 H213472 5.181 0.527 21.408 1.2382 -1.2003 0.8303 19617TIP3 OH213473 8.174 6.001 1.801 0.5904 -0.1541 -0.2262 19617TIP3 H113474 8.159 6.079 1.747 -0.8900 -0.8045 -0.8003 19617TIP3 H213475 8.109 6.007 1.871 0.4823 -0.8552 -0.2569 19618TIP3 OH213476 10.469 9.459 2.057 0.0232 0.0212 -0.0849 19618TIP3 H113477 10.513 9.430 1.977 -1.6984 -0.8566 -0.7620 19618TIP3 H213478 10.539 9.464 2.123 0.7630 -4.2757 -0.2931 19619TIP3 OH213479 3.176 4.943 20.838 -0.0837 0.1414 0.0558 19619TIP3 H113480 3.145 5.025 20.800 1.7142 1.0497 0.4608 19619TIP3 H213481 3.233 4.969 20.909 1.4259 -1.4240 -0.4960 19620TIP3 OH213482 5.009 6.075 2.751 -0.5214 -0.1065 0.3226 19620TIP3 H113483 5.017 5.981 2.769 0.8907 0.2335 1.6711 19620TIP3 H213484 5.064 6.089 2.673 -1.2336 -0.4855 -0.2585 19621TIP3 OH213485 7.261 11.139 0.838 0.1571 -0.1144 0.7275 19621TIP3 H113486 7.287 11.187 0.760 -0.9990 -1.2449 -0.3828 19621TIP3 H213487 7.342 11.099 0.869 0.3446 -1.0389 -0.8719 19622TIP3 OH213488 3.320 10.407 1.301 -0.4232 -0.5160 0.0755 19622TIP3 H113489 3.411 10.378 1.304 -0.4447 -0.5491 2.2408 19622TIP3 H213490 3.307 10.439 1.212 1.6305 -0.7432 -0.3397 19623TIP3 OH213491 5.712 1.062 19.994 0.5312 -0.0285 -0.0466 19623TIP3 H113492 5.757 0.988 19.953 2.5471 0.4181 1.2290 19623TIP3 H213493 5.740 1.138 19.943 -0.9299 -0.0011 -0.8734 19624TIP3 OH213494 0.845 1.071 20.721 -0.1583 0.5584 -0.3101 19624TIP3 H113495 0.823 1.000 20.782 1.3835 -0.3237 -0.7022 19624TIP3 H213496 0.936 1.054 20.697 -0.4941 1.2788 -2.3209 19625TIP3 OH213497 1.369 7.152 21.269 -0.0924 0.0681 -0.0642 19625TIP3 H113498 1.337 7.068 21.304 0.9833 0.1679 1.2140 19625TIP3 H213499 1.455 7.131 21.233 -0.3788 0.3702 -0.9296 19626TIP3 OH213500 2.567 7.430 22.052 -0.4614 0.2360 0.0678 19626TIP3 H113501 2.543 7.354 22.106 -0.6710 -0.2258 -0.6556 19626TIP3 H213502 2.661 7.440 22.064 -0.0928 -1.2492 -1.1768 19627TIP3 OH213503 5.513 4.874 2.451 0.3678 -0.0080 -0.1748 19627TIP3 H113504 5.497 4.943 2.386 1.4945 -1.5281 -2.1575 19627TIP3 H213505 5.597 4.837 2.426 -0.3994 -2.4109 0.5530 19628TIP3 OH213506 4.459 8.911 20.565 -0.1303 0.2568 0.6404 19628TIP3 H113507 4.415 8.846 20.511 0.3358 -0.6322 1.2819 19628TIP3 H213508 4.397 8.982 20.574 -0.3401 0.2705 -0.7703 19629TIP3 OH213509 8.063 9.478 4.119 0.2946 -1.1806 -0.0093 19629TIP3 H113510 7.977 9.480 4.162 0.7023 1.4989 0.9088 19629TIP3 H213511 8.044 9.458 4.028 -1.7986 2.2524 -0.5371 19630TIP3 OH213512 1.349 8.719 1.032 -0.1931 0.4025 -0.2960 19630TIP3 H113513 1.293 8.643 1.017 0.1560 0.3197 -1.3062 19630TIP3 H213514 1.426 8.684 1.077 -0.7613 0.4532 0.7480 19631TIP3 OH213515 5.726 9.921 2.607 0.0913 0.4429 0.3636 19631TIP3 H113516 5.808 9.968 2.593 0.7475 -0.4495 1.1060 19631TIP3 H213517 5.747 9.830 2.585 0.0969 -0.3255 3.2110 19632TIP3 OH213518 3.103 4.062 2.279 0.2692 -0.6648 0.7174 19632TIP3 H113519 3.025 4.074 2.334 0.3416 1.4483 0.4536 19632TIP3 H213520 3.084 3.984 2.227 -1.1116 -0.9357 1.5744 19633TIP3 OH213521 3.405 1.960 20.758 -0.2451 -0.4306 0.6206 19633TIP3 H113522 3.496 1.982 20.778 0.1011 -0.7107 -0.5772 19633TIP3 H213523 3.407 1.932 20.666 -1.5658 -0.2859 0.5359 19634TIP3 OH213524 2.712 8.959 21.420 -0.1591 0.0229 0.3208 19634TIP3 H113525 2.680 8.870 21.409 1.6642 -1.0543 2.7636 19634TIP3 H213526 2.675 9.007 21.346 -0.5250 -2.9049 -1.5816 19635TIP3 OH213527 8.793 0.926 20.003 0.3160 -0.6212 -0.2267 19635TIP3 H113528 8.720 0.987 19.994 0.6906 -0.4154 -2.1893 19635TIP3 H213529 8.850 0.944 19.929 1.0743 -2.5266 -0.1772 19636TIP3 OH213530 5.292 7.914 22.353 -0.1391 0.2452 0.1924 19636TIP3 H113531 5.230 7.858 22.400 0.6770 -0.5156 0.4097 19636TIP3 H213532 5.239 7.982 22.313 -0.7534 2.1530 3.8186 19637TIP3 OH213533 5.630 9.971 1.099 0.0377 0.3708 0.3048 19637TIP3 H113534 5.589 10.024 1.030 0.0858 1.2195 0.9069 19637TIP3 H213535 5.612 10.020 1.180 3.3241 1.5018 0.4861 19638TIP3 OH213536 9.784 2.097 0.562 0.4792 -0.0969 0.8607 19638TIP3 H113537 9.871 2.095 0.602 0.8336 1.8318 0.3206 19638TIP3 H213538 9.801 2.122 0.471 -0.7261 2.6973 1.3080 19639TIP3 OH213539 7.252 2.282 2.094 -0.4358 -0.3918 -0.5551 19639TIP3 H113540 7.199 2.299 2.172 -0.8356 -3.5580 -0.0210 19639TIP3 H213541 7.242 2.188 2.078 -0.0870 0.0465 -4.2407 19640TIP3 OH213542 8.183 2.421 0.860 -0.2889 0.0372 -0.1615 19640TIP3 H113543 8.111 2.368 0.825 0.0242 -0.4002 -0.1515 19640TIP3 H213544 8.248 2.422 0.789 -0.9491 1.7534 -0.8053 19641TIP3 OH213545 6.518 10.578 1.667 -0.5649 0.0204 -0.2684 19641TIP3 H113546 6.447 10.560 1.729 0.1936 0.9186 0.8780 19641TIP3 H213547 6.596 10.539 1.707 0.0881 1.3002 -0.2411 19642TIP3 OH213548 3.578 10.515 19.326 -0.1708 -0.0920 0.1160 19642TIP3 H113549 3.557 10.426 19.297 -1.1205 0.0697 0.2602 19642TIP3 H213550 3.530 10.572 19.264 -1.5326 0.2668 1.4428 19643TIP3 OH213551 8.031 4.975 2.911 -0.0457 0.0727 -0.0599 19643TIP3 H113552 7.995 4.975 3.000 1.3458 0.4814 0.5203 19643TIP3 H213553 8.125 4.982 2.922 0.2871 -1.2995 -1.5365 19644TIP3 OH213554 4.335 6.869 3.332 -0.2637 -0.1925 0.0636 19644TIP3 H113555 4.381 6.912 3.260 -0.0168 2.7767 1.8201 19644TIP3 H213556 4.404 6.822 3.380 0.5186 1.7981 1.0009 19645TIP3 OH213557 0.313 0.031 21.752 -0.3733 -0.0060 0.0847 19645TIP3 H113558 0.401 -0.004 21.767 -0.2838 0.4503 0.6326 19645TIP3 H213559 0.298 0.016 21.658 1.0622 1.6839 -0.4697 19646TIP3 OH213560 10.974 4.488 19.196 0.4805 0.0791 0.1181 19646TIP3 H113561 10.981 4.559 19.260 -0.7783 0.5419 -0.2253 19646TIP3 H213562 10.949 4.532 19.114 0.9599 -0.6272 -0.4196 19647TIP3 OH213563 1.633 5.081 21.787 0.3378 -0.5891 -0.0390 19647TIP3 H113564 1.694 5.144 21.825 0.9450 -1.3199 0.2442 19647TIP3 H213565 1.620 5.110 21.697 -0.8599 0.9839 0.6061 19648TIP3 OH213566 6.844 0.808 22.393 0.1890 -0.3958 -0.2022 19648TIP3 H113567 6.803 0.789 22.478 -0.1226 0.2152 -0.2136 19648TIP3 H213568 6.918 0.748 22.389 0.9796 0.4347 1.0806 19649TIP3 OH213569 4.215 3.765 2.965 -0.1557 0.1065 0.0135 19649TIP3 H113570 4.304 3.772 3.000 0.1004 0.9766 -0.7535 19649TIP3 H213571 4.167 3.835 3.008 -0.0519 0.6452 -0.7254 19650TIP3 OH213572 3.070 7.133 21.885 0.1157 -0.0006 -0.2022 19650TIP3 H113573 3.143 7.195 21.885 -0.4487 0.6764 -0.5961 19650TIP3 H213574 3.077 7.089 21.800 0.6866 -0.6909 0.1933 19651TIP3 OH213575 11.569 5.018 19.506 -0.2496 0.4275 -0.2665 19651TIP3 H113576 11.601 4.971 19.429 -0.7214 -0.0194 -0.1963 19651TIP3 H213577 11.482 5.049 19.482 -0.5976 -0.1268 0.2391 19652TIP3 OH213578 5.813 1.089 1.702 0.3265 0.2197 0.0213 19652TIP3 H113579 5.831 1.063 1.612 0.7397 0.5333 0.0092 19652TIP3 H213580 5.813 1.007 1.751 -2.4682 -0.2744 -0.6516 19653TIP3 OH213581 8.940 5.694 21.196 0.2281 0.3305 -0.7036 19653TIP3 H113582 9.014 5.752 21.212 0.6959 -0.2606 -0.6914 19653TIP3 H213583 8.976 5.605 21.203 -0.5923 0.0223 -0.1353 19654TIP3 OH213584 4.507 1.750 2.278 -0.0328 -0.2156 -0.1036 19654TIP3 H113585 4.482 1.842 2.272 0.5419 0.0020 0.7205 19654TIP3 H213586 4.601 1.751 2.292 0.0627 -0.9511 -0.6128 19655TIP3 OH213587 9.288 10.591 18.750 0.0666 -0.2466 0.3263 19655TIP3 H113588 9.265 10.646 18.825 1.1322 -0.5574 0.9026 19655TIP3 H213589 9.207 10.584 18.700 0.0653 2.4653 -0.1951 19656TIP3 OH213590 1.047 7.971 1.446 -0.4499 -1.0195 0.1777 19656TIP3 H113591 1.010 7.929 1.524 -0.1779 -0.2744 0.7245 19656TIP3 H213592 1.142 7.957 1.455 -0.4466 -1.2824 -0.2345 19657TIP3 OH213593 1.828 9.941 20.235 -0.5581 -0.4415 0.3643 19657TIP3 H113594 1.773 9.921 20.158 0.4927 -1.6874 -0.1079 19657TIP3 H213595 1.819 9.863 20.291 2.5313 -1.8313 -0.8450 19658TIP3 OH213596 7.241 1.384 21.323 -0.1389 0.7753 0.2776 19658TIP3 H113597 7.195 1.370 21.406 -0.8057 0.4033 -0.1444 19658TIP3 H213598 7.175 1.424 21.266 -0.0270 0.0042 -0.4153 19659TIP3 OH213599 1.334 9.176 19.985 0.0461 -0.7380 -0.1012 19659TIP3 H113600 1.297 9.167 20.073 0.2014 -1.3155 -0.0932 19659TIP3 H213601 1.265 9.145 19.927 -0.7645 1.2984 -0.3360 19660TIP3 OH213602 0.695 5.893 21.223 0.6241 0.3907 0.0663 19660TIP3 H113603 0.696 5.929 21.311 -0.2274 0.9700 -0.1491 19660TIP3 H213604 0.681 5.799 21.234 0.3973 0.4816 0.5330 19661TIP3 OH213605 7.717 6.118 22.456 -0.1566 0.5127 -0.2111 19661TIP3 H113606 7.793 6.135 22.400 0.7248 -1.3566 0.3464 19661TIP3 H213607 7.658 6.190 22.437 0.2814 0.2195 -3.2380 19662TIP3 OH213608 10.356 1.551 20.974 -0.0360 -0.1825 -0.0079 19662TIP3 H113609 10.262 1.535 20.979 0.0335 -0.7700 -0.4837 19662TIP3 H213610 10.366 1.645 20.993 -0.6195 -0.3207 1.0317 19663TIP3 OH213611 0.172 7.547 2.316 -0.0294 -0.7252 1.0489 19663TIP3 H113612 0.252 7.511 2.277 0.0087 -1.0468 1.4187 19663TIP3 H213613 0.160 7.632 2.272 -1.6044 -2.2946 -1.8407 19664TIP3 OH213614 9.842 7.557 19.357 -0.7868 0.2907 -0.3078 19664TIP3 H113615 9.806 7.513 19.435 -2.1399 -1.1041 -1.6554 19664TIP3 H213616 9.903 7.493 19.320 -0.1914 0.9256 -0.4375 19665TIP3 OH213617 10.419 7.707 2.393 0.3142 -0.3039 -0.2693 19665TIP3 H113618 10.332 7.736 2.420 0.9439 1.4573 0.0017 19665TIP3 H213619 10.450 7.775 2.333 1.4805 -0.9327 -0.4311 19666TIP3 OH213620 3.616 4.971 0.029 0.3064 0.1392 -0.0429 19666TIP3 H113621 3.550 4.952 0.095 -0.4493 -0.9995 -1.0769 19666TIP3 H213622 3.638 5.063 0.042 -2.0754 0.7810 -0.1716 19667TIP3 OH213623 2.942 1.059 21.764 0.1477 0.0126 0.1504 19667TIP3 H113624 2.913 1.069 21.855 1.9510 -1.1344 0.9004 19667TIP3 H213625 2.873 1.101 21.712 -2.7868 -2.2899 1.8076 19668TIP3 OH213626 0.960 2.321 0.395 -0.1766 -0.5409 -0.4543 19668TIP3 H113627 0.869 2.304 0.371 -1.1235 0.3766 2.1588 19668TIP3 H213628 0.991 2.239 0.433 0.2818 -0.9979 -1.7626 19669TIP3 OH213629 9.185 10.694 1.063 -0.1527 -0.3359 0.5735 19669TIP3 H113630 9.252 10.654 1.007 0.4324 1.1966 0.1261 19669TIP3 H213631 9.147 10.762 1.008 -1.0830 -0.2334 1.3349 19670TIP3 OH213632 6.282 0.877 21.504 0.2746 -0.1574 -0.2057 19670TIP3 H113633 6.375 0.881 21.523 0.4063 1.3980 -1.0438 19670TIP3 H213634 6.240 0.887 21.590 0.8487 -1.2925 0.2335 19671TIP3 OH213635 2.729 7.750 21.761 0.3473 -0.1328 -0.5172 19671TIP3 H113636 2.717 7.726 21.669 0.7862 -2.1412 -0.0944 19671TIP3 H213637 2.655 7.710 21.806 0.4372 0.3689 0.0923 19672TIP3 OH213638 9.235 3.098 3.327 -0.0718 0.1465 -0.5470 19672TIP3 H113639 9.190 3.017 3.302 -1.4462 0.8938 -0.6199 19672TIP3 H213640 9.254 3.141 3.244 0.0350 0.2264 -0.4812 19673TIP3 OH213641 2.303 6.313 21.442 0.7669 -0.4066 -0.2771 19673TIP3 H113642 2.256 6.314 21.525 1.5027 -1.3074 0.1762 19673TIP3 H213643 2.237 6.335 21.376 0.2134 0.4940 0.5516 19674TIP3 OH213644 8.710 0.193 18.901 -0.0918 0.2072 0.0371 19674TIP3 H113645 8.772 0.179 18.974 0.8041 0.6750 -0.6110 19674TIP3 H213646 8.650 0.119 18.906 -0.1816 0.3411 1.3807 19675TIP3 OH213647 6.413 10.969 0.070 0.1997 0.2715 -0.5217 19675TIP3 H113648 6.339 11.027 0.089 0.1943 -0.6402 2.8106 19675TIP3 H213649 6.373 10.884 0.052 0.4103 -0.0136 0.3683 19676TIP3 OH213650 4.954 10.013 2.754 0.0089 0.4686 0.4644 19676TIP3 H113651 4.992 9.930 2.725 -1.1704 -0.3559 1.1694 19676TIP3 H213652 4.917 10.052 2.675 2.4609 1.4183 -0.2923 19677TIP3 OH213653 3.886 10.774 2.914 -0.0035 0.3232 -0.3392 19677TIP3 H113654 3.896 10.712 2.986 -1.1759 1.8378 1.2320 19677TIP3 H213655 3.791 10.785 2.906 0.1129 0.1920 -2.1403 19678TIP3 OH213656 0.815 9.570 0.238 -0.0089 -0.6860 -0.3910 19678TIP3 H113657 0.803 9.566 0.333 -0.1854 -1.1450 -0.4315 19678TIP3 H213658 0.727 9.585 0.203 0.0426 -0.6115 -0.4897 19679TIP3 OH213659 0.751 9.713 21.066 -0.0868 -0.7486 -0.3867 19679TIP3 H113660 0.832 9.708 21.116 1.7773 0.9431 -3.0212 19679TIP3 H213661 0.751 9.633 21.013 0.1787 -0.4618 -0.8211 19680TIP3 OH213662 1.160 1.013 0.763 -0.2595 0.2508 -0.2127 19680TIP3 H113663 1.189 0.939 0.709 -2.4802 -0.9644 0.1651 19680TIP3 H213664 1.181 0.987 0.853 -0.2900 0.4481 -0.1483 19681TIP3 OH213665 11.539 9.706 2.495 -0.0744 0.8770 0.3700 19681TIP3 H113666 11.532 9.669 2.407 0.7322 0.0267 0.6470 19681TIP3 H213667 11.456 9.683 2.537 0.3332 -0.5170 0.4751 19682TIP3 OH213668 1.969 7.077 20.078 0.1584 -0.4788 1.0582 19682TIP3 H113669 2.037 7.122 20.028 -1.8181 1.9146 0.2971 19682TIP3 H213670 1.944 7.141 20.145 -1.8548 -0.9513 0.8041 19683TIP3 OH213671 8.360 3.160 1.870 -0.8462 0.7339 -0.2839 19683TIP3 H113672 8.420 3.087 1.883 -1.3621 0.2142 -0.7414 19683TIP3 H213673 8.276 3.129 1.905 -1.0405 1.1573 -0.3624 19684TIP3 OH213674 7.370 6.858 3.330 -0.2037 0.1769 -0.0199 19684TIP3 H113675 7.292 6.841 3.384 -0.0784 -1.3166 -0.2732 19684TIP3 H213676 7.442 6.818 3.379 0.3928 1.3823 0.1151 19685TIP3 OH213677 10.191 4.432 20.119 -0.9388 -0.4743 0.0488 19685TIP3 H113678 10.214 4.357 20.174 -1.9016 -1.5376 -0.9493 19685TIP3 H213679 10.131 4.484 20.173 -0.8906 -0.8374 0.4589 19686TIP3 OH213680 2.991 6.099 2.106 -0.2971 0.2946 0.5243 19686TIP3 H113681 2.948 6.161 2.165 -0.5447 0.2784 0.3617 19686TIP3 H213682 2.999 6.146 2.024 0.6790 0.5643 0.7638 19687TIP3 OH213683 4.678 2.297 4.145 -0.0456 -0.4520 -0.0067 19687TIP3 H113684 4.656 2.245 4.222 -1.3568 -1.3984 -0.9852 19687TIP3 H213685 4.612 2.274 4.080 -0.3932 2.0546 -0.6742 19688TIP3 OH213686 2.303 10.757 18.975 -0.1928 0.1447 0.1081 19688TIP3 H113687 2.275 10.756 18.884 -0.5368 2.8846 0.1082 19688TIP3 H213688 2.277 10.672 19.010 -0.0901 -0.9415 -2.3127 19689TIP3 OH213689 7.521 4.795 3.284 0.1496 0.0114 0.2353 19689TIP3 H113690 7.578 4.797 3.208 0.9217 -1.2196 0.7615 19689TIP3 H213691 7.554 4.865 3.341 -0.2569 0.7456 -0.4017 19690TIP3 OH213692 2.496 10.184 1.524 0.2089 0.3086 0.2045 19690TIP3 H113693 2.536 10.240 1.590 -0.8491 -0.2802 1.3826 19690TIP3 H213694 2.506 10.095 1.558 -0.4164 0.0028 -0.3833 19691TIP3 OH213695 10.754 8.835 19.649 0.2194 0.0735 -0.2754 19691TIP3 H113696 10.696 8.760 19.636 1.7198 -0.9892 -1.3050 19691TIP3 H213697 10.839 8.805 19.616 1.2568 1.7030 0.7501 19692TIP3 OH213698 7.797 7.283 20.639 -0.1733 0.1688 0.4350 19692TIP3 H113699 7.847 7.365 20.646 1.8794 -0.9702 -0.1309 19692TIP3 H213700 7.747 7.278 20.721 1.0807 1.1059 1.2950 19693TIP3 OH213701 11.261 1.442 3.503 -0.0127 -0.2093 0.2040 19693TIP3 H113702 11.189 1.478 3.554 1.9316 -0.3408 3.2688 19693TIP3 H213703 11.251 1.347 3.510 0.1255 -0.2315 0.1164 19694TIP3 OH213704 11.380 4.333 0.131 0.3323 0.3240 0.5668 19694TIP3 H113705 11.290 4.313 0.105 0.3334 0.8337 0.1425 19694TIP3 H213706 11.421 4.367 0.052 1.3877 -1.4028 0.3113 19695TIP3 OH213707 4.156 6.613 19.966 0.5592 -0.2863 0.2959 19695TIP3 H113708 4.107 6.542 19.924 1.6529 -0.3675 -0.8845 19695TIP3 H213709 4.122 6.693 19.925 0.6183 -0.2600 0.2982 19696TIP3 OH213710 0.457 1.802 22.458 -1.2427 -0.3254 -0.4830 19696TIP3 H113711 0.391 1.744 22.496 -1.1619 -0.6152 -0.7806 19696TIP3 H213712 0.408 1.863 22.404 -1.2641 -0.6035 -0.7844 19697TIP3 OH213713 4.993 1.077 20.554 0.1399 -0.1342 0.6005 19697TIP3 H113714 4.946 1.036 20.482 0.1243 -0.5502 0.8439 19697TIP3 H213715 5.085 1.076 20.527 -0.0525 1.2708 -0.1647 19698TIP3 OH213716 5.923 10.332 3.012 -0.3921 -0.3755 0.1103 19698TIP3 H113717 6.005 10.291 2.984 -0.6957 -0.5423 -0.5470 19698TIP3 H213718 5.936 10.349 3.105 -0.3402 -2.1830 0.4691 19699TIP3 OH213719 7.115 7.681 22.128 0.4367 0.1745 -0.0154 19699TIP3 H113720 7.170 7.609 22.097 0.7662 0.5019 -0.1976 19699TIP3 H213721 7.106 7.666 22.222 0.8098 0.1019 0.0095 19700TIP3 OH213722 1.975 8.028 0.953 0.0858 0.3385 -0.3970 19700TIP3 H113723 2.024 8.108 0.929 -0.4242 0.8332 0.1797 19700TIP3 H213724 1.931 8.002 0.872 -0.3939 1.1151 -0.4006 19701TIP3 OH213725 1.563 6.270 22.490 0.3695 -0.0553 0.3348 19701TIP3 H113726 1.583 6.301 22.578 0.5414 0.7196 0.0312 19701TIP3 H213727 1.649 6.255 22.450 0.3225 0.8693 -0.1373 19702TIP3 OH213728 4.557 3.737 1.936 -0.0945 0.0864 -0.4342 19702TIP3 H113729 4.470 3.721 1.971 -0.0816 -1.4376 -1.0294 19702TIP3 H213730 4.599 3.651 1.935 2.0309 1.0066 1.3760 19703TIP3 OH213731 6.939 6.692 1.311 -0.0479 -0.4910 -0.3420 19703TIP3 H113732 6.951 6.598 1.324 -1.9277 -1.0722 -2.3260 19703TIP3 H213733 7.003 6.716 1.244 -0.7409 -0.7687 -1.1255 19704TIP3 OH213734 11.167 7.286 0.750 -0.1676 0.5073 -0.4219 19704TIP3 H113735 11.161 7.381 0.748 3.4533 0.8444 -2.2334 19704TIP3 H213736 11.251 7.267 0.791 -1.5996 -2.1044 1.6960 19705TIP3 OH213737 8.903 9.400 2.576 0.2912 -0.0844 0.2833 19705TIP3 H113738 8.826 9.349 2.552 -0.6649 0.5307 1.8558 19705TIP3 H213739 8.949 9.346 2.640 1.3997 -0.6036 -0.9112 19706TIP3 OH213740 8.788 6.047 2.273 0.2496 0.0106 -0.1570 19706TIP3 H113741 8.825 6.069 2.358 -0.7840 -0.8523 0.5396 19706TIP3 H213742 8.699 6.081 2.276 0.0915 -0.3326 -0.7665 19707TIP3 OH213743 7.463 9.500 0.590 -0.5230 1.0503 0.5311 19707TIP3 H113744 7.454 9.522 0.497 0.1578 0.5480 0.3408 19707TIP3 H213745 7.507 9.575 0.628 -2.4058 2.0790 0.8289 19708TIP3 OH213746 1.020 7.199 1.387 0.1290 -0.1089 0.3490 19708TIP3 H113747 0.979 7.254 1.320 0.2331 0.4817 0.7655 19708TIP3 H213748 0.951 7.186 1.452 0.1470 -0.3647 0.3196 19709TIP3 OH213749 3.976 0.931 1.773 0.3119 -0.1464 0.4423 19709TIP3 H113750 3.992 1.026 1.778 2.1832 -0.4541 1.1802 19709TIP3 H213751 4.035 0.902 1.703 -1.7246 -0.5281 -1.2045 19710TIP3 OH213752 7.923 8.630 0.291 0.0831 -0.2288 0.4148 19710TIP3 H113753 7.847 8.641 0.233 -0.1792 -1.5281 0.4987 19710TIP3 H213754 7.916 8.541 0.324 0.5506 0.2939 2.0127 19711TIP3 OH213755 4.664 7.038 22.228 -0.8897 -0.3542 0.1268 19711TIP3 H113756 4.614 7.059 22.149 -1.2153 -1.6056 -0.0323 19711TIP3 H213757 4.699 6.950 22.211 -1.2284 -0.7703 1.4852 19712TIP3 OH213758 2.697 2.673 19.568 -0.3775 0.0778 0.6615 19712TIP3 H113759 2.742 2.732 19.628 0.4081 0.6544 -0.4407 19712TIP3 H213760 2.628 2.726 19.529 -1.3509 -0.5028 1.5762 19713TIP3 OH213761 5.226 8.134 21.559 0.2826 0.8397 0.0237 19713TIP3 H113762 5.253 8.093 21.477 1.7847 1.2323 0.2790 19713TIP3 H213763 5.132 8.146 21.551 0.5055 1.5852 -1.9659 19714TIP3 OH213764 0.442 5.327 19.396 0.3739 0.6335 0.1080 19714TIP3 H113765 0.436 5.407 19.343 -0.8398 1.1199 0.9541 19714TIP3 H213766 0.373 5.335 19.461 1.8037 0.0277 1.7714 19715TIP3 OH213767 4.621 0.897 20.523 -0.1336 -0.6450 0.0837 19715TIP3 H113768 4.600 0.942 20.441 1.5829 0.1637 0.0526 19715TIP3 H213769 4.667 0.818 20.496 -2.2661 -1.9970 0.1863 19716TIP3 OH213770 5.943 2.733 1.111 0.2315 0.7510 -0.3194 19716TIP3 H113771 5.885 2.765 1.180 -0.3261 -4.2580 1.9694 19716TIP3 H213772 6.031 2.758 1.141 -0.2041 1.0009 0.8293 19717TIP3 OH213773 7.806 1.497 20.420 0.2153 -0.0556 0.5776 19717TIP3 H113774 7.893 1.529 20.398 -1.2250 2.5642 -2.2402 19717TIP3 H213775 7.795 1.418 20.368 0.3087 0.6865 -0.6135 19718TIP3 OH213776 5.859 9.695 19.415 -0.5853 -0.3405 -0.3595 19718TIP3 H113777 5.931 9.668 19.358 -0.3505 -0.9383 0.2114 19718TIP3 H213778 5.900 9.751 19.482 -0.8460 0.2898 -0.7135 19719TIP3 OH213779 2.210 2.438 20.737 -0.2346 0.4015 -0.0115 19719TIP3 H113780 2.151 2.443 20.812 0.8092 -2.7826 1.1827 19719TIP3 H213781 2.298 2.437 20.775 0.4092 0.4021 -1.4258 19720TIP3 OH213782 5.325 8.424 1.471 0.3622 0.5326 0.2614 19720TIP3 H113783 5.268 8.457 1.402 1.2016 -0.1392 -0.8048 19720TIP3 H213784 5.374 8.353 1.429 0.9984 0.1959 1.5206 19721TIP3 OH213785 10.586 10.409 21.963 -0.1819 0.1793 -0.6350 19721TIP3 H113786 10.514 10.421 22.024 0.5066 -0.5154 0.3463 19721TIP3 H213787 10.575 10.479 21.899 -1.5474 0.2618 -0.3422 19722TIP3 OH213788 4.539 1.757 18.753 0.2245 -0.0173 0.4822 19722TIP3 H113789 4.542 1.667 18.720 0.9011 -0.1727 0.9451 19722TIP3 H213790 4.457 1.792 18.718 0.5926 -0.3839 -0.8152 19723TIP3 OH213791 0.796 2.307 19.237 0.0290 -0.6475 -0.0860 19723TIP3 H113792 0.857 2.366 19.193 0.6820 -1.9718 -1.0299 19723TIP3 H213793 0.805 2.327 19.330 0.3450 0.6164 -0.3812 19724TIP3 OH213794 0.116 7.739 2.682 0.2308 0.0092 0.1648 19724TIP3 H113795 0.210 7.725 2.668 0.7443 2.2434 1.0122 19724TIP3 H213796 0.101 7.830 2.657 -1.9576 -0.5798 -0.9580 19725TIP3 OH213797 2.850 9.275 21.994 -0.5746 -0.0647 -0.2919 19725TIP3 H113798 2.822 9.361 22.027 -4.2484 -1.2024 0.0577 19725TIP3 H213799 2.945 9.280 21.992 -0.5757 3.6138 0.7605 19726TIP3 OH213800 7.233 3.934 0.530 -0.4332 -0.2809 0.5407 19726TIP3 H113801 7.260 4.009 0.476 -0.5414 -0.8809 -0.3679 19726TIP3 H213802 7.314 3.905 0.572 -0.2562 -0.0970 0.3342 19727TIP3 OH213803 2.911 0.545 2.278 0.3847 -0.3530 0.4282 19727TIP3 H113804 3.000 0.516 2.259 0.4724 0.1368 0.0548 19727TIP3 H213805 2.880 0.583 2.195 1.1182 2.7175 1.4417 19728TIP3 OH213806 1.600 3.369 20.089 -0.4216 0.3302 -0.5525 19728TIP3 H113807 1.660 3.348 20.018 -1.1191 0.1362 -1.1026 19728TIP3 H213808 1.514 3.344 20.056 -0.9145 1.3445 -0.0865 19729TIP3 OH213809 1.592 10.905 2.365 0.3778 0.1139 0.1345 19729TIP3 H113810 1.542 10.916 2.285 1.7025 0.1680 -0.7171 19729TIP3 H213811 1.590 10.811 2.383 0.2219 0.0835 -0.0467 19730TIP3 OH213812 4.529 6.148 20.923 0.2591 -0.5929 0.0723 19730TIP3 H113813 4.588 6.185 20.988 0.1361 0.4460 -0.3790 19730TIP3 H213814 4.445 6.142 20.967 0.3615 -0.6492 0.2576 19731TIP3 OH213815 1.841 0.834 3.557 0.2335 -0.7832 -0.5440 19731TIP3 H113816 1.830 0.739 3.557 -1.9566 -0.5864 -0.6201 19731TIP3 H213817 1.807 0.863 3.473 -0.3928 0.1688 0.0117 19732TIP3 OH213818 5.713 6.309 20.654 -0.2228 0.1043 0.2324 19732TIP3 H113819 5.647 6.240 20.645 -0.8616 0.7647 -0.2340 19732TIP3 H213820 5.663 6.388 20.676 0.3698 0.6624 -0.3646 19733TIP3 OH213821 0.216 3.697 21.630 -0.0837 0.2782 -0.1825 19733TIP3 H113822 0.228 3.695 21.535 -1.3347 -0.6718 -0.3383 19733TIP3 H213823 0.144 3.759 21.643 -0.0614 0.2361 0.1319 19734TIP3 OH213824 0.455 1.421 21.850 -1.2762 0.3453 0.8998 19734TIP3 H113825 0.384 1.456 21.796 -1.6145 -0.8728 0.5242 19734TIP3 H213826 0.412 1.359 21.909 -0.5068 -0.6039 0.4867 19735TIP3 OH213827 1.920 9.175 19.313 0.2931 0.6959 0.6811 19735TIP3 H113828 1.969 9.247 19.352 1.3947 1.1751 -1.4236 19735TIP3 H213829 1.908 9.113 19.385 0.7182 2.2430 2.1667 19736TIP3 OH213830 4.636 5.520 21.264 0.6456 -0.4132 0.3096 19736TIP3 H113831 4.561 5.571 21.233 0.3539 -1.3525 -0.5710 19736TIP3 H213832 4.679 5.488 21.185 0.8183 -1.5474 0.8336 19737TIP3 OH213833 3.239 8.895 19.647 -0.0048 0.2329 -0.0693 19737TIP3 H113834 3.153 8.924 19.678 0.0439 -0.5952 0.8881 19737TIP3 H213835 3.292 8.887 19.726 0.6653 -0.2406 -0.5519 19738TIP3 OH213836 0.552 7.965 1.881 0.7424 0.5164 0.4423 19738TIP3 H113837 0.609 8.001 1.949 0.5011 -0.6382 1.2954 19738TIP3 H213838 0.532 7.876 1.911 -0.9838 0.6637 -0.1474 19739TIP3 OH213839 5.687 3.936 19.152 0.1518 -0.2217 0.1733 19739TIP3 H113840 5.676 3.853 19.197 -0.0303 -0.2056 0.1608 19739TIP3 H213841 5.600 3.956 19.117 0.5518 -0.8039 -1.1890 19740TIP3 OH213842 4.116 2.229 0.335 0.7170 0.0643 0.0161 19740TIP3 H113843 4.052 2.170 0.295 0.1249 1.1610 -0.6856 19740TIP3 H213844 4.137 2.187 0.419 -1.5207 0.0487 0.6357 19741TIP3 OH213845 4.581 5.502 1.872 -0.0683 -0.1322 -0.0897 19741TIP3 H113846 4.625 5.587 1.859 0.0745 0.0510 1.4446 19741TIP3 H213847 4.593 5.457 1.788 -0.4478 1.4801 -1.0778 19742TIP3 OH213848 2.676 0.701 0.794 -0.3993 -0.8437 0.3092 19742TIP3 H113849 2.624 0.753 0.856 -2.3151 -0.5821 -1.3935 19742TIP3 H213850 2.640 0.724 0.708 0.7081 -2.7714 -0.7364 19743TIP3 OH213851 6.140 7.079 22.499 -0.3999 0.2671 -0.4963 19743TIP3 H113852 6.167 6.991 22.472 -0.3471 -0.0702 0.6093 19743TIP3 H213853 6.093 7.113 22.423 1.3482 0.0951 -1.7194 19744TIP3 OH213854 8.668 8.859 2.606 0.0328 -0.1081 -0.4375 19744TIP3 H113855 8.653 8.856 2.701 -1.0513 1.7101 -0.5001 19744TIP3 H213856 8.621 8.783 2.572 -0.8598 0.0685 0.3582 19745TIP3 OH213857 1.939 3.003 22.485 -0.0498 0.2212 0.3271 19745TIP3 H113858 1.937 2.911 22.458 0.2151 0.3127 -0.0161 19745TIP3 H213859 1.936 3.001 22.580 -0.3791 -0.1338 0.3085 19746TIP3 OH213860 9.893 6.429 19.485 0.1998 -0.0221 0.1194 19746TIP3 H113861 9.915 6.499 19.424 -3.4167 1.0242 -0.2053 19746TIP3 H213862 9.859 6.359 19.430 3.2591 -1.9740 0.4944 19747TIP3 OH213863 8.161 1.418 18.626 -0.4569 0.2916 -0.0115 19747TIP3 H113864 8.213 1.378 18.557 -1.3851 -0.6556 -0.1903 19747TIP3 H213865 8.078 1.441 18.584 -0.7622 0.3630 0.6140 19748TIP3 OH213866 3.725 5.976 21.449 -0.1257 0.2325 -0.8340 19748TIP3 H113867 3.772 5.960 21.532 -0.4878 0.9764 -0.4856 19748TIP3 H213868 3.712 6.070 21.446 -1.4481 0.0574 -1.0217 19749TIP3 OH213869 3.515 3.037 1.814 0.0139 0.2115 0.4826 19749TIP3 H113870 3.544 2.945 1.814 1.7508 0.6322 -2.5608 19749TIP3 H213871 3.427 3.034 1.776 -0.2616 -0.2377 1.1346 19750TIP3 OH213872 5.284 2.099 0.963 0.4013 0.1478 0.2520 19750TIP3 H113873 5.276 2.043 0.886 0.0718 0.2129 0.2366 19750TIP3 H213874 5.354 2.161 0.940 0.6936 -0.1901 0.2294 19751TIP3 OH213875 6.577 5.879 1.305 -0.0334 0.2696 -0.1656 19751TIP3 H113876 6.641 5.820 1.346 -1.0839 0.2663 1.6058 19751TIP3 H213877 6.586 5.864 1.211 1.0138 -1.3439 0.1583 19752TIP3 OH213878 7.638 1.609 0.348 0.4110 0.0153 0.2190 19752TIP3 H113879 7.691 1.548 0.296 -1.3446 -1.4088 -0.0286 19752TIP3 H213880 7.549 1.595 0.316 -0.4219 0.7194 2.0911 19753TIP3 OH213881 1.937 3.630 22.338 -0.3459 0.3715 0.0911 19753TIP3 H113882 2.021 3.608 22.298 -0.9616 -2.0205 -0.0178 19753TIP3 H213883 1.879 3.646 22.264 -0.3198 0.7034 0.1409 19754TIP3 OH213884 3.793 7.053 4.131 -0.1114 -0.6831 0.1608 19754TIP3 H113885 3.858 7.083 4.067 0.2975 0.7228 1.1763 19754TIP3 H213886 3.709 7.066 4.088 0.2068 -0.8818 -0.5280 19755TIP3 OH213887 7.907 8.265 2.362 -0.3950 -0.0394 -0.4077 19755TIP3 H113888 7.897 8.323 2.287 1.0934 0.5557 -0.1877 19755TIP3 H213889 7.918 8.178 2.324 -1.2046 0.0237 -0.7992 19756TIP3 OH213890 2.531 4.177 2.190 0.4522 0.0676 -0.0593 19756TIP3 H113891 2.601 4.233 2.157 -0.1925 0.9088 -0.0395 19756TIP3 H213892 2.464 4.180 2.122 0.3591 -0.5955 -0.0039 19757TIP3 OH213893 7.850 11.240 1.841 0.0295 0.7973 -0.3956 19757TIP3 H113894 7.766 11.193 1.849 -0.2895 1.4101 -0.0671 19757TIP3 H213895 7.873 11.262 1.931 1.6119 -1.1582 -0.2431 19758TIP3 OH213896 10.998 6.406 2.848 -0.0521 -0.4191 -0.3843 19758TIP3 H113897 11.053 6.449 2.913 0.3528 -0.8139 -0.4597 19758TIP3 H213898 10.981 6.474 2.783 0.5895 -0.3675 -0.5091 19759TIP3 OH213899 2.801 4.426 1.055 -0.2825 0.9264 -0.4718 19759TIP3 H113900 2.818 4.332 1.051 -2.1110 0.2825 3.1182 19759TIP3 H213901 2.886 4.465 1.076 0.5793 0.2302 -2.3879 19760TIP3 OH213902 6.481 9.386 1.491 -0.2638 -0.0186 0.0008 19760TIP3 H113903 6.429 9.354 1.565 0.4509 0.2452 0.6273 19760TIP3 H213904 6.425 9.453 1.450 -0.1665 0.7505 1.0788 19761TIP3 OH213905 11.544 0.299 3.148 0.1985 -1.1124 -0.3475 19761TIP3 H113906 11.570 0.376 3.098 -2.0736 0.7409 1.0393 19761TIP3 H213907 11.490 0.248 3.088 -1.6978 0.5868 -0.2220 19762TIP3 OH213908 0.247 6.143 0.055 0.0923 0.4198 -0.2393 19762TIP3 H113909 0.328 6.173 0.014 -1.3407 2.1074 -2.0115 19762TIP3 H213910 0.201 6.096 -0.015 -0.8609 0.2641 0.4763 19763TIP3 OH213911 9.694 4.470 4.428 0.0913 -0.2959 0.6697 19763TIP3 H113912 9.741 4.482 4.510 0.6030 1.5632 0.1420 19763TIP3 H213913 9.761 4.475 4.360 -0.6519 0.9440 -0.0044 19764TIP3 OH213914 5.341 5.548 0.608 0.4097 0.5434 0.1588 19764TIP3 H113915 5.314 5.480 0.546 -1.3367 -0.4745 1.8982 19764TIP3 H213916 5.436 5.543 0.610 0.6592 1.5087 -3.3116 19765TIP3 OH213917 1.561 1.268 1.345 -0.0983 0.3315 -0.8859 19765TIP3 H113918 1.564 1.312 1.260 0.6381 2.3145 0.1108 19765TIP3 H213919 1.650 1.237 1.359 -0.1045 0.4181 -0.6439 19766TIP3 OH213920 6.208 6.130 2.008 0.8388 -0.4358 0.0116 19766TIP3 H113921 6.288 6.082 2.029 1.2371 0.0331 -0.3940 19766TIP3 H213922 6.218 6.155 1.916 -0.9814 -2.6619 -0.8912 19767TIP3 OH213923 0.156 0.448 18.765 0.0948 -0.1973 0.7340 19767TIP3 H113924 0.063 0.449 18.740 0.1377 0.6602 0.5949 19767TIP3 H213925 0.171 0.532 18.808 1.3152 0.6045 -1.1367 19768TIP3 OH213926 3.765 2.151 22.208 -0.1835 0.1954 0.3377 19768TIP3 H113927 3.785 2.064 22.243 -0.4884 0.2694 0.7023 19768TIP3 H213928 3.674 2.166 22.233 -0.1042 0.6536 0.3540 19769TIP3 OH213929 1.617 2.372 3.491 0.4464 0.0803 0.6419 19769TIP3 H113930 1.668 2.303 3.448 1.2628 0.2890 1.2368 19769TIP3 H213931 1.639 2.452 3.442 0.9820 0.2301 1.1103 19770TIP3 OH213932 2.412 2.392 0.405 0.1378 0.0264 0.2307 19770TIP3 H113933 2.475 2.320 0.407 0.9182 0.6778 -0.4415 19770TIP3 H213934 2.383 2.401 0.496 -1.7043 -2.5958 0.0093 19771TIP3 OH213935 8.418 4.004 21.687 0.4440 0.2529 -0.1844 19771TIP3 H113936 8.419 3.923 21.738 1.4194 0.5946 0.3693 19771TIP3 H213937 8.505 4.009 21.648 -0.1467 0.2228 -1.5495 19772TIP3 OH213938 4.737 7.194 2.330 0.2755 -0.7178 -0.4277 19772TIP3 H113939 4.703 7.263 2.387 1.7735 -0.8161 0.6433 19772TIP3 H213940 4.798 7.239 2.271 -0.8779 -0.7007 -1.6421 19773TIP3 OH213941 5.204 9.384 0.860 0.5324 0.0420 0.0054 19773TIP3 H113942 5.169 9.322 0.923 0.6046 -0.0702 -0.0632 19773TIP3 H213943 5.208 9.467 0.907 -1.4794 0.4843 -0.5017 19774TIP3 OH213944 7.182 4.054 22.382 -0.2039 -0.4428 -0.1222 19774TIP3 H113945 7.155 4.011 22.301 -0.3564 0.4841 -0.5701 19774TIP3 H213946 7.252 4.114 22.356 -0.7205 0.3663 0.3053 19775TIP3 OH213947 0.072 4.465 1.931 0.0275 0.1460 0.1740 19775TIP3 H113948 0.086 4.476 1.837 -1.2830 0.2858 -0.0292 19775TIP3 H213949 0.151 4.501 1.971 -0.2158 1.9088 -0.8135 19776TIP3 OH213950 1.813 6.421 21.973 0.3913 -0.7770 -0.3813 19776TIP3 H113951 1.872 6.425 21.899 0.7986 -0.3500 -0.0440 19776TIP3 H213952 1.779 6.511 21.982 0.7666 -0.6921 0.2781 19777TIP3 OH213953 7.901 0.879 1.389 -0.1245 0.3202 -0.1972 19777TIP3 H113954 7.821 0.879 1.336 0.2491 1.5040 -0.8044 19777TIP3 H213955 7.928 0.971 1.390 1.0166 -0.0124 0.3209 19778TIP3 OH213956 1.253 0.135 0.584 0.9509 -0.2277 -0.0152 19778TIP3 H113957 1.192 0.183 0.528 -0.5972 -2.5495 -0.4619 19778TIP3 H213958 1.340 0.163 0.554 0.1386 1.2294 -1.1386 19779TIP3 OH213959 4.573 4.778 20.558 0.2208 0.5807 0.0699 19779TIP3 H113960 4.504 4.819 20.611 -1.2189 0.8607 -1.8874 19779TIP3 H213961 4.549 4.686 20.555 0.4785 0.5115 0.1861 19780TIP3 OH213962 1.235 8.250 21.093 -0.0623 0.3044 0.6847 19780TIP3 H113963 1.227 8.340 21.060 -0.2331 -0.1701 -0.6307 19780TIP3 H213964 1.162 8.203 21.054 -0.0500 -0.3874 1.4690 19781TIP3 OH213965 7.370 1.905 1.190 -0.1935 0.3445 -0.6631 19781TIP3 H113966 7.355 1.899 1.284 -1.1232 -4.0218 -0.8951 19781TIP3 H213967 7.441 1.970 1.181 0.6377 0.1652 3.0861 19782TIP3 OH213968 11.487 7.724 18.841 -0.4689 0.1092 0.2049 19782TIP3 H113969 11.505 7.644 18.791 -0.9564 0.6926 -0.9505 19782TIP3 H213970 11.557 7.784 18.817 -0.4862 0.2633 0.5338 19783TIP3 OH213971 7.452 10.365 2.066 -0.0524 0.2006 0.1506 19783TIP3 H113972 7.459 10.435 2.001 -0.2876 0.8658 0.8217 19783TIP3 H213973 7.542 10.336 2.081 -0.1057 -1.0508 -1.5980 19784TIP3 OH213974 0.633 2.313 0.622 -0.6127 -0.3038 -0.1677 19784TIP3 H113975 0.640 2.408 0.614 0.5947 -0.2248 1.2557 19784TIP3 H213976 0.710 2.288 0.674 0.7392 -2.4229 -2.9393 19785TIP3 OH213977 0.455 0.053 4.049 -0.2740 0.5276 -0.1052 19785TIP3 H113978 0.493 0.117 3.987 0.7886 -0.2027 -0.2422 19785TIP3 H213979 0.511 -0.024 4.040 -0.9242 -0.0647 0.8094 19786TIP3 OH213980 7.877 1.819 0.108 -0.3942 0.0823 0.2387 19786TIP3 H113981 7.787 1.851 0.095 -0.2635 1.2267 1.8479 19786TIP3 H213982 7.877 1.782 0.196 1.0271 1.3637 0.8276 19787TIP3 OH213983 5.774 4.760 0.280 0.0966 -0.3842 -0.1766 19787TIP3 H113984 5.717 4.832 0.308 1.3004 1.0427 -1.2728 19787TIP3 H213985 5.731 4.724 0.202 -1.3781 -2.0259 1.2926 19788TIP3 OH213986 4.606 6.356 21.328 -0.0911 0.4946 0.5052 19788TIP3 H113987 4.592 6.434 21.276 0.3669 0.0358 -0.3258 19788TIP3 H213988 4.525 6.306 21.321 0.7082 -0.6272 -1.6485 19789TIP3 OH213989 7.914 5.150 3.182 -0.4859 0.3328 -0.6023 19789TIP3 H113990 7.822 5.145 3.211 -0.4120 0.8509 -0.2692 19789TIP3 H213991 7.918 5.231 3.131 -0.3095 0.0916 -0.9720 19790TIP3 OH213992 7.925 1.210 2.511 -0.3305 0.9508 0.0877 19790TIP3 H113993 7.898 1.128 2.470 3.6843 -0.2984 -0.5369 19790TIP3 H213994 7.861 1.225 2.581 -1.2256 -2.7070 0.2400 19791TIP3 OH213995 1.820 6.475 22.459 -0.1505 -0.4116 0.4537 19791TIP3 H113996 1.810 6.418 22.535 0.0389 -0.6172 0.3270 19791TIP3 H213997 1.855 6.418 22.390 -0.3443 -0.2315 0.2056 19792TIP3 OH213998 9.687 6.770 2.967 0.3862 0.4977 0.0153 19792TIP3 H113999 9.689 6.843 2.905 0.4890 -0.3563 -1.0391 19792TIP3 H214000 9.735 6.700 2.922 -0.3500 -0.4547 0.6692 19793TIP3 OH214001 6.420 8.347 2.425 -0.0257 0.3127 -0.4501 19793TIP3 H114002 6.396 8.427 2.378 -0.0770 0.5192 -0.0772 19793TIP3 H214003 6.430 8.281 2.357 0.1617 0.6716 -0.7767 19794TIP3 OH214004 7.508 7.812 1.842 0.2219 -0.7578 0.5089 19794TIP3 H114005 7.529 7.759 1.919 0.7827 -0.4295 0.5847 19794TIP3 H214006 7.425 7.854 1.864 0.4758 -0.5132 1.0178 19795TIP3 OH214007 9.762 11.445 4.349 -0.2678 0.1990 -0.8303 19795TIP3 H114008 9.821 11.388 4.299 -0.2296 -0.8069 0.3066 19795TIP3 H214009 9.801 11.532 4.342 0.8994 -0.3049 -0.7806 19796TIP3 OH214010 0.107 11.264 21.081 -0.3813 -0.3825 0.2640 19796TIP3 H114011 0.018 11.236 21.101 -0.4564 -0.7987 -0.6147 19796TIP3 H214012 0.145 11.287 21.166 -1.3799 -0.0222 0.6294 19797TIP3 OH214013 9.349 2.479 3.131 -0.1091 -0.2100 -0.5838 19797TIP3 H114014 9.373 2.393 3.096 0.7225 -0.1091 -0.2565 19797TIP3 H214015 9.271 2.462 3.185 -0.1992 -0.6855 -0.8598 19798TIP3 OH214016 8.815 3.996 0.731 -0.2367 -0.0082 -0.0208 19798TIP3 H114017 8.802 3.940 0.655 0.6393 -0.4667 0.1538 19798TIP3 H214018 8.760 4.072 0.714 -0.2792 -0.2361 -0.9706 19799TIP3 OH214019 7.648 11.392 20.514 -0.2819 -0.1300 0.2302 19799TIP3 H114020 7.634 11.318 20.454 -1.1045 0.6624 -0.5836 19799TIP3 H214021 7.743 11.402 20.516 -0.2357 -0.1805 -0.9489 19800TIP3 OH214022 6.192 8.008 2.471 0.1775 -0.0735 -0.1588 19800TIP3 H114023 6.257 7.984 2.405 -1.1315 1.4513 -2.1256 19800TIP3 H214024 6.235 8.073 2.525 0.6744 0.0524 -0.6948 19801TIP3 OH214025 9.047 10.930 2.925 0.0942 -0.1561 -0.2057 19801TIP3 H114026 9.011 10.842 2.916 2.0868 -0.9778 -0.7685 19801TIP3 H214027 8.979 10.987 2.890 -0.3662 -1.6822 -1.9869 19802TIP3 OH214028 7.379 9.931 20.785 0.0522 0.2703 0.1885 19802TIP3 H114029 7.447 9.885 20.735 -1.6441 -0.0758 -1.9588 19802TIP3 H214030 7.339 9.863 20.839 -0.4709 -0.1781 -0.7340 19803TIP3 OH214031 1.186 2.013 19.036 -0.4007 0.6347 -0.4581 19803TIP3 H114032 1.222 1.952 19.101 0.8102 1.9052 0.1197 19803TIP3 H214033 1.093 2.020 19.059 -0.2634 0.0861 0.3240 19804TIP3 OH214034 0.423 7.923 21.452 -0.2900 -0.9732 -0.0408 19804TIP3 H114035 0.384 7.966 21.528 -0.0838 -2.3455 0.8861 19804TIP3 H214036 0.473 7.992 21.408 0.5139 -0.3752 1.7152 19805TIP3 OH214037 1.911 8.699 20.920 -0.0649 -0.5411 -0.7035 19805TIP3 H114038 1.913 8.739 20.834 -1.1878 1.1625 0.0049 19805TIP3 H214039 1.913 8.773 20.981 -3.7014 -1.3487 0.6602 19806TIP3 OH214040 9.618 1.843 20.705 -0.1498 -0.0753 -0.0236 19806TIP3 H114041 9.602 1.803 20.791 0.0924 -0.1539 -0.0148 19806TIP3 H214042 9.697 1.800 20.673 -0.4783 -0.3587 -0.4757 19807TIP3 OH214043 5.962 1.245 19.988 0.0053 0.0009 -0.3529 19807TIP3 H114044 5.965 1.184 19.914 -0.4485 0.6104 -0.8877 19807TIP3 H214045 5.888 1.303 19.968 -0.2013 0.0956 0.6463 19808TIP3 OH214046 6.778 2.257 22.170 0.3659 0.4964 0.2794 19808TIP3 H114047 6.766 2.172 22.212 -2.3029 1.0473 0.8332 19808TIP3 H214048 6.709 2.259 22.103 0.9595 1.8762 -0.3102 19809TIP3 OH214049 6.795 7.816 1.548 -0.2249 0.6230 -0.3126 19809TIP3 H114050 6.765 7.880 1.483 -1.4988 -0.5837 -0.9598 19809TIP3 H214051 6.730 7.819 1.617 0.5204 1.0783 0.3855 19810TIP3 OH214052 2.907 3.847 19.479 0.4049 0.4168 0.2650 19810TIP3 H114053 2.826 3.853 19.529 -0.4629 -1.5637 -0.7540 19810TIP3 H214054 2.975 3.875 19.540 -1.0978 3.4511 0.7338 19811TIP3 OH214055 5.234 1.897 1.696 0.4856 -0.3095 0.4489 19811TIP3 H114056 5.180 1.905 1.617 0.1714 0.4150 0.7192 19811TIP3 H214057 5.309 1.954 1.679 1.5116 -1.7750 -0.1730 19812TIP3 OH214058 8.711 9.835 19.381 0.3825 -0.0847 0.2491 19812TIP3 H114059 8.797 9.839 19.423 0.4088 1.4452 0.0803 19812TIP3 H214060 8.688 9.926 19.362 -1.1166 -0.4938 -0.0520 19813TIP3 OH214061 9.458 8.590 1.236 0.0863 -0.5953 0.1997 19813TIP3 H114062 9.517 8.621 1.305 0.2274 0.0245 -0.1907 19813TIP3 H214063 9.422 8.670 1.198 -0.9096 -0.9643 0.3464 19814TIP3 OH214064 8.166 4.486 0.240 -0.3829 0.1832 0.2893 19814TIP3 H114065 8.199 4.440 0.163 0.0820 0.5766 0.2429 19814TIP3 H214066 8.076 4.456 0.250 -0.3762 -0.0356 -0.2769 19815TIP3 OH214067 1.529 5.869 2.881 0.2711 -0.2739 0.4466 19815TIP3 H114068 1.460 5.905 2.825 1.5841 0.0609 -1.0393 19815TIP3 H214069 1.522 5.919 2.962 -2.0459 -1.1591 0.8699 19816TIP3 OH214070 5.924 4.074 0.655 0.0272 -0.2962 0.3672 19816TIP3 H114071 5.981 4.136 0.699 0.5826 0.1747 -0.9606 19816TIP3 H214072 5.952 3.988 0.687 -0.7053 0.1053 2.1613 19817TIP3 OH214073 9.935 9.701 19.916 0.0581 0.0217 0.1126 19817TIP3 H114074 9.914 9.724 19.825 0.1320 -2.7534 -0.7066 19817TIP3 H214075 9.851 9.703 19.961 0.0746 1.8322 0.1566 19818TIP3 OH214076 0.278 2.904 20.070 -0.3798 0.3973 -0.0526 19818TIP3 H114077 0.321 2.869 20.148 1.0649 -0.8609 -1.3495 19818TIP3 H214078 0.335 2.878 19.998 -1.9517 1.0521 -1.5902 19819TIP3 OH214079 2.183 4.735 0.079 -0.1191 -0.3131 0.4521 19819TIP3 H114080 2.171 4.809 0.019 0.5342 -0.4586 0.1286 19819TIP3 H214081 2.132 4.758 0.156 -1.0990 -0.1873 -0.2125 19820TIP3 OH214082 4.603 1.353 22.387 -0.3292 0.6485 -0.2010 19820TIP3 H114083 4.687 1.341 22.343 0.1298 -1.3431 1.0752 19820TIP3 H214084 4.626 1.389 22.473 -0.6923 -0.3392 0.3332 19821TIP3 OH214085 10.412 10.652 1.400 -0.0205 -0.5873 0.1585 19821TIP3 H114086 10.491 10.688 1.358 -0.5001 1.4110 0.8561 19821TIP3 H214087 10.349 10.644 1.328 -0.2484 1.0858 0.1327 19822TIP3 OH214088 2.414 1.991 19.523 -0.0360 0.6145 0.0420 19822TIP3 H114089 2.423 2.074 19.477 1.0412 0.6360 0.2550 19822TIP3 H214090 2.320 1.973 19.524 -0.0961 0.6207 -2.1369 19823TIP3 OH214091 5.264 5.561 2.418 0.4187 0.2070 -0.3813 19823TIP3 H114092 5.301 5.512 2.492 -0.6298 0.7624 0.5441 19823TIP3 H214093 5.253 5.495 2.349 0.3267 -0.5737 0.3551 19824TIP3 OH214094 2.255 5.568 2.003 0.5933 0.1820 -0.3391 19824TIP3 H114095 2.221 5.569 2.093 3.0042 -1.3272 0.6999 19824TIP3 H214096 2.188 5.613 1.952 -1.9629 -0.8691 1.8110 19825TIP3 OH214097 3.828 10.066 19.577 0.3128 -0.9714 0.0446 19825TIP3 H114098 3.766 10.066 19.650 0.7393 -0.7417 0.4067 19825TIP3 H214099 3.776 10.099 19.503 -0.3179 -1.8872 0.0571 19826TIP3 OH214100 9.184 7.914 20.712 -0.1878 0.2566 -0.6102 19826TIP3 H114101 9.278 7.909 20.693 -0.1869 -3.3192 -0.2622 19826TIP3 H214102 9.172 7.858 20.789 -2.4785 1.6442 0.1612 19827TIP3 OH214103 4.916 7.203 22.020 -0.1638 0.2898 -0.0686 19827TIP3 H114104 4.975 7.128 22.032 1.0442 1.0322 -1.1336 19827TIP3 H214105 4.883 7.221 22.108 -1.6082 -2.3333 0.0414 19828TIP3 OH214106 5.636 8.007 22.149 0.3184 0.1854 -0.2781 19828TIP3 H114107 5.555 8.001 22.098 0.6019 -1.4491 -0.5750 19828TIP3 H214108 5.609 7.984 22.238 0.3775 0.1070 -0.2808 19829TIP3 OH214109 8.551 8.642 2.513 0.2926 0.1105 0.1826 19829TIP3 H114110 8.553 8.578 2.584 1.4933 -1.2704 -1.0205 19829TIP3 H214111 8.505 8.597 2.442 3.2681 -0.4561 -1.5276 19830TIP3 OH214112 7.418 10.354 20.621 -0.0551 -0.4755 -0.2198 19830TIP3 H114113 7.354 10.425 20.627 0.5836 0.2066 -1.2747 19830TIP3 H214114 7.433 10.342 20.527 1.6692 -0.3352 0.0061 19831TIP3 OH214115 11.136 0.903 1.081 0.1771 0.4224 0.2303 19831TIP3 H114116 11.213 0.850 1.102 -0.2093 -1.5326 -2.7533 19831TIP3 H214117 11.066 0.868 1.137 0.5232 -0.5745 0.0554 19832TIP3 OH214118 3.245 3.923 0.415 -0.1058 0.1487 -0.1442 19832TIP3 H114119 3.296 3.863 0.362 -0.3998 2.1907 -2.9706 19832TIP3 H214120 3.157 3.919 0.379 -0.2502 1.8301 -0.0788 19833TIP3 OH214121 2.827 0.686 1.453 -0.4572 -0.3848 0.3163 19833TIP3 H114122 2.873 0.686 1.537 0.7824 -0.8395 -0.3386 19833TIP3 H214123 2.856 0.766 1.410 -2.1184 0.5396 0.8306 19834TIP3 OH214124 4.230 10.066 3.011 0.0930 0.1606 -0.2409 19834TIP3 H114125 4.291 10.078 2.939 0.5428 0.4543 0.1835 19834TIP3 H214126 4.236 10.147 3.062 0.6021 -0.4644 0.7350 19835TIP3 OH214127 3.579 7.811 1.775 -0.1257 0.0668 -0.2410 19835TIP3 H114128 3.490 7.818 1.809 -0.4067 1.2918 -1.1469 19835TIP3 H214129 3.570 7.765 1.692 0.1350 -0.0655 -0.1987 19836TIP3 OH214130 11.178 9.193 20.078 0.9282 0.0615 -0.5903 19836TIP3 H114131 11.219 9.117 20.119 -1.3851 -0.6533 0.5326 19836TIP3 H214132 11.153 9.163 19.990 -0.6082 -0.7491 0.0942 19837TIP3 OH214133 8.068 9.851 1.246 -0.1067 0.3193 -0.1391 19837TIP3 H114134 8.089 9.761 1.268 -1.6012 -0.1081 -0.3489 19837TIP3 H214135 7.980 9.865 1.282 0.9110 2.3711 1.7497 19838TIP3 OH214136 3.930 5.241 20.945 -0.3870 0.0065 -0.1711 19838TIP3 H114137 3.969 5.199 20.868 0.3559 -0.7252 0.5879 19838TIP3 H214138 3.998 5.235 21.013 -0.6652 1.5012 0.2723 19839TIP3 OH214139 3.747 9.992 20.235 -0.1166 -0.0440 -0.2780 19839TIP3 H114140 3.770 9.908 20.274 -0.6050 0.3261 0.8677 19839TIP3 H214141 3.823 10.016 20.183 0.2660 -0.9120 -0.1408 19840TIP3 OH214142 4.630 10.648 21.432 0.4247 -0.6486 -0.3408 19840TIP3 H114143 4.679 10.729 21.441 0.9095 -1.0336 0.6577 19840TIP3 H214144 4.637 10.606 21.518 -0.2623 -1.4942 -0.6788 19841TIP3 OH214145 5.977 5.726 2.757 -0.1616 -0.4613 -0.5845 19841TIP3 H114146 5.921 5.649 2.746 -1.5291 0.5088 -0.7338 19841TIP3 H214147 5.951 5.784 2.685 1.6351 -0.2950 -1.1436 19842TIP3 OH214148 1.990 4.679 2.574 -0.6446 -0.0432 -0.3326 19842TIP3 H114149 1.934 4.649 2.503 1.7139 -0.2126 -2.2514 19842TIP3 H214150 2.001 4.601 2.629 -3.7129 0.4736 1.2318 19843TIP3 OH214151 2.659 10.123 0.137 -0.1398 -0.5539 -0.3620 19843TIP3 H114152 2.720 10.150 0.207 1.4023 0.0520 -1.8688 19843TIP3 H214153 2.697 10.043 0.103 -1.2698 -1.2254 -0.0739 19844TIP3 OH214154 4.374 1.992 2.585 -0.2667 0.8065 0.1900 19844TIP3 H114155 4.448 1.931 2.584 0.7209 1.9535 1.1618 19844TIP3 H214156 4.387 2.045 2.663 -2.5393 0.5590 0.8108 19845TIP3 OH214157 1.189 7.423 21.924 -0.3659 -0.4580 -0.2033 19845TIP3 H114158 1.257 7.470 21.972 0.0049 -1.6954 0.5278 19845TIP3 H214159 1.109 7.474 21.941 -0.2846 -0.9406 1.9253 19846TIP3 OH214160 3.062 4.407 1.918 -0.4210 0.1249 0.2004 19846TIP3 H114161 3.126 4.390 1.986 -1.7877 -2.7433 0.9230 19846TIP3 H214162 3.003 4.473 1.956 -0.1534 -0.1285 1.0766 19847TIP3 OH214163 4.203 6.226 19.505 -0.5296 0.3085 -0.5569 19847TIP3 H114164 4.240 6.175 19.433 0.1275 -0.0731 0.0430 19847TIP3 H214165 4.186 6.162 19.574 -0.6629 0.7452 -0.1790 19848TIP3 OH214166 2.854 6.784 22.391 0.1332 0.4699 0.5898 19848TIP3 H114167 2.867 6.690 22.374 1.7266 0.7610 0.0388 19848TIP3 H214168 2.861 6.791 22.487 -2.0826 -0.2288 0.8541 19849TIP3 OH214169 6.220 4.739 21.176 -0.2188 -0.0145 -0.3979 19849TIP3 H114170 6.152 4.786 21.223 0.7436 -0.8475 1.9716 19849TIP3 H214171 6.275 4.701 21.245 1.6768 -0.7544 -2.2132 19850TIP3 OH214172 2.308 5.874 20.898 0.1139 0.6255 0.1302 19850TIP3 H114173 2.335 5.908 20.984 -0.4530 -0.3111 0.6889 19850TIP3 H214174 2.220 5.911 20.885 0.6233 1.6449 -0.5558 19851TIP3 OH214175 0.222 1.728 0.117 -0.0156 -0.5542 0.5504 19851TIP3 H114176 0.247 1.636 0.114 0.1708 -0.4843 -0.0385 19851TIP3 H214177 0.267 1.763 0.194 0.0330 -0.9171 0.6865 19852TIP3 OH214178 7.649 0.930 1.302 0.1200 -0.3407 0.3461 19852TIP3 H114179 7.593 0.910 1.377 1.0877 -1.5281 0.7878 19852TIP3 H214180 7.605 0.888 1.228 -0.0274 -0.5132 0.5296 19853TIP3 OH214181 0.465 1.394 2.810 0.4017 -0.2972 0.0689 19853TIP3 H114182 0.484 1.301 2.797 -0.4826 -0.5213 0.3377 19853TIP3 H214183 0.371 1.397 2.827 0.1365 0.8157 -1.4702 19854TIP3 OH214184 2.775 3.668 0.585 0.0748 -0.5443 -0.3945 19854TIP3 H114185 2.826 3.627 0.515 -0.7742 -1.9505 -0.2322 19854TIP3 H214186 2.834 3.733 0.623 1.5492 -1.7451 -0.5443 19855TIP3 OH214187 0.465 4.842 22.535 0.2147 0.1151 0.5835 19855TIP3 H114188 0.401 4.902 22.496 0.6087 -1.3977 -2.7155 19855TIP3 H214189 0.548 4.890 22.530 0.2872 -0.1049 -0.7247 19856TIP3 OH214190 6.790 4.777 3.616 0.5600 0.5092 0.3013 19856TIP3 H114191 6.798 4.702 3.557 0.6907 0.8377 -0.1113 19856TIP3 H214192 6.874 4.822 3.607 -0.1900 1.7731 -0.9551 19857TIP3 OH214193 6.330 7.252 20.402 -0.3500 -0.4403 -0.5230 19857TIP3 H114194 6.385 7.193 20.454 0.6079 0.2082 -0.7795 19857TIP3 H214195 6.258 7.196 20.371 -0.1359 -1.1751 0.2574 19858TIP3 OH214196 1.301 6.119 22.016 0.1358 0.1061 -0.3719 19858TIP3 H114197 1.382 6.089 22.058 -1.0350 -0.8263 1.3353 19858TIP3 H214198 1.330 6.184 21.951 2.0637 1.8199 2.0289 19859TIP3 OH214199 0.713 1.501 21.546 0.4552 0.2741 0.1902 19859TIP3 H114200 0.680 1.525 21.459 -2.6453 -0.5888 0.9923 19859TIP3 H214201 0.725 1.406 21.542 0.2719 0.2246 0.6903 19860TIP3 OH214202 9.008 5.431 21.250 -0.1643 -0.8080 0.1734 19860TIP3 H114203 9.000 5.339 21.226 -0.9133 -0.1290 -2.5326 19860TIP3 H214204 9.076 5.432 21.317 1.3139 -3.1385 -1.1358 19861TIP3 OH214205 6.630 8.743 20.483 0.5466 0.0903 -0.3747 19861TIP3 H114206 6.603 8.662 20.525 -1.9559 0.4855 -1.0399 19861TIP3 H214207 6.612 8.729 20.390 1.2279 0.9867 -0.6574 19862TIP3 OH214208 5.386 9.564 21.038 -0.1728 -0.2840 0.0150 19862TIP3 H114209 5.309 9.528 21.082 -0.5515 1.1025 0.5356 19862TIP3 H214210 5.351 9.621 20.970 0.2942 2.2106 1.7458 19863TIP3 OH214211 10.453 4.813 0.568 0.5576 -0.4893 -0.3888 19863TIP3 H114212 10.405 4.798 0.650 -1.8107 0.8289 -1.4132 19863TIP3 H214213 10.394 4.780 0.500 0.4589 2.2867 -1.8066 19864TIP3 OH214214 6.245 3.912 2.386 0.2512 -0.0946 0.2003 19864TIP3 H114215 6.151 3.893 2.385 0.3849 -0.8091 0.4293 19864TIP3 H214216 6.269 3.907 2.478 0.7300 -1.0515 0.0303 19865TIP3 OH214217 10.942 6.110 20.163 -0.1531 0.0163 0.1902 19865TIP3 H114218 11.017 6.149 20.118 -0.7745 2.0309 0.7741 19865TIP3 H214219 10.866 6.144 20.116 -0.7366 -0.5679 0.6936 19866TIP3 OH214220 7.616 2.384 1.234 0.0277 -0.0808 0.0864 19866TIP3 H114221 7.616 2.399 1.328 -0.2791 -0.3154 0.1244 19866TIP3 H214222 7.709 2.379 1.210 0.1112 -1.4423 0.6007 19867TIP3 OH214223 0.549 2.768 1.603 0.0488 0.1890 0.3586 19867TIP3 H114224 0.598 2.689 1.624 -0.1894 0.2034 0.9888 19867TIP3 H214225 0.469 2.762 1.657 0.0641 0.8900 0.4717 19868TIP3 OH214226 5.581 7.466 20.102 0.3609 -0.0472 0.5232 19868TIP3 H114227 5.551 7.430 20.018 2.2123 -0.2344 -0.0985 19868TIP3 H214228 5.578 7.561 20.090 2.0366 -0.0599 -0.3505 19869TIP3 OH214229 2.586 1.122 21.391 0.1082 -0.0427 0.2630 19869TIP3 H114230 2.590 1.190 21.324 -0.8049 -0.8171 -0.6180 19869TIP3 H214231 2.527 1.157 21.457 1.7440 1.1267 1.1808 19870TIP3 OH214232 5.231 7.152 2.034 0.2794 -0.4503 -0.0418 19870TIP3 H114233 5.176 7.174 1.959 -1.6785 0.0839 1.4513 19870TIP3 H214234 5.232 7.056 2.037 0.3043 -0.4700 -0.6840 19871TIP3 OH214235 6.994 8.229 1.825 -0.1920 0.0393 0.5698 19871TIP3 H114236 6.969 8.147 1.782 -1.6422 0.6041 0.2614 19871TIP3 H214237 6.970 8.297 1.763 2.0505 0.7006 0.3342 19872TIP3 OH214238 8.717 4.570 20.538 0.1731 -0.3253 0.2921 19872TIP3 H114239 8.657 4.598 20.468 0.4905 -1.7018 -0.5628 19872TIP3 H214240 8.691 4.623 20.613 -1.1609 0.1494 -0.4569 19873TIP3 OH214241 5.600 11.229 2.063 0.4738 0.0023 -0.2320 19873TIP3 H114242 5.673 11.249 2.121 0.9027 -0.2476 -0.6743 19873TIP3 H214243 5.641 11.211 1.979 -0.2019 1.1874 -0.8353 19874TIP3 OH214244 0.255 8.442 20.523 0.2052 0.5359 -0.3545 19874TIP3 H114245 0.325 8.507 20.511 -1.0464 1.5924 -2.6622 19874TIP3 H214246 0.300 8.364 20.555 2.4508 1.2125 -1.6215 19875TIP3 OH214247 9.638 6.153 2.863 0.2940 0.0058 0.0636 19875TIP3 H114248 9.668 6.064 2.843 -0.1343 -0.0404 -0.3886 19875TIP3 H214249 9.547 6.142 2.889 0.5324 0.1983 1.0052 19876TIP3 OH214250 6.536 3.646 2.841 -0.3037 0.5936 0.1357 19876TIP3 H114251 6.601 3.587 2.803 0.1404 -1.8267 4.1241 19876TIP3 H214252 6.582 3.730 2.850 1.0270 -0.0484 -0.4093 19877TIP3 OH214253 4.058 3.717 20.965 -0.3671 -0.5402 0.5416 19877TIP3 H114254 4.001 3.708 21.042 -1.9625 0.6706 -0.4262 19877TIP3 H214255 4.089 3.629 20.948 -1.1631 -1.0760 1.6970 19878TIP3 OH214256 9.771 2.450 20.927 -0.5334 -0.3260 0.0495 19878TIP3 H114257 9.688 2.413 20.897 -1.7619 0.8373 1.8251 19878TIP3 H214258 9.813 2.378 20.975 -2.2972 0.0608 2.3452 19879TIP3 OH214259 2.779 1.903 2.166 -0.0271 -0.0511 0.3501 19879TIP3 H114260 2.702 1.959 2.177 -0.0994 -0.3043 1.1768 19879TIP3 H214261 2.743 1.819 2.137 -0.0489 -0.1275 0.5998 19880TIP3 OH214262 3.588 7.383 2.269 -0.5233 -0.5473 -0.3799 19880TIP3 H114263 3.670 7.406 2.226 1.6349 -2.2097 2.5135 19880TIP3 H214264 3.565 7.297 2.234 0.5553 -1.3366 0.7643 19881TIP3 OH214265 10.289 8.422 0.628 -0.5027 0.2635 0.0041 19881TIP3 H114266 10.345 8.465 0.562 -1.3936 0.5455 -0.5799 19881TIP3 H214267 10.256 8.344 0.584 -0.9701 0.3650 0.1683 19882TIP3 OH214268 2.390 3.457 1.487 -0.6184 -0.3101 -0.1691 19882TIP3 H114269 2.401 3.411 1.570 -1.1597 1.3221 0.8549 19882TIP3 H214270 2.439 3.538 1.497 -0.5186 -0.1630 -1.5414 19883TIP3 OH214271 0.156 5.356 2.218 0.3567 0.5278 0.2686 19883TIP3 H114272 0.101 5.425 2.178 0.7710 1.2824 0.9834 19883TIP3 H214273 0.232 5.351 2.160 -0.3482 -0.3795 -0.6136 19884TIP3 OH214274 2.975 4.728 2.735 -0.5779 0.0125 -0.4274 19884TIP3 H114275 3.047 4.745 2.674 -0.5329 -1.5404 -0.8420 19884TIP3 H214276 2.923 4.660 2.694 -1.2091 -0.2507 0.7511 19885TIP3 OH214277 8.658 7.904 21.185 0.1781 -0.7828 0.1088 19885TIP3 H114278 8.641 7.944 21.100 1.7808 -1.2415 -0.4737 19885TIP3 H214279 8.678 7.977 21.243 2.2790 -0.6170 -0.7406 19886TIP3 OH214280 9.416 1.297 21.646 -0.0526 0.1021 -0.5757 19886TIP3 H114281 9.432 1.209 21.613 -0.5686 0.0225 -0.6200 19886TIP3 H214282 9.428 1.354 21.570 0.2614 0.0707 -0.5518 19887TIP3 OH214283 3.046 7.357 1.668 0.1452 0.4841 0.2694 19887TIP3 H114284 2.952 7.347 1.681 0.1564 0.7952 0.5995 19887TIP3 H214285 3.079 7.386 1.753 0.3165 1.8913 -0.2537 19888TIP3 OH214286 0.316 4.708 0.406 0.3585 -0.0600 0.1260 19888TIP3 H114287 0.343 4.785 0.356 0.5452 0.8420 1.5581 19888TIP3 H214288 0.394 4.683 0.455 0.1059 -0.7751 0.1787 19889TIP3 OH214289 8.338 7.574 21.183 -0.5108 -0.2711 -0.6661 19889TIP3 H114290 8.353 7.583 21.277 -0.7624 1.1738 -0.7471 19889TIP3 H214291 8.425 7.585 21.143 -0.4869 -0.3603 -0.6399 19890TIP3 OH214292 7.938 2.484 2.899 0.1257 0.2490 -0.4339 19890TIP3 H114293 7.902 2.566 2.866 -1.1084 -0.9688 -2.2925 19890TIP3 H214294 7.863 2.425 2.905 0.5427 -0.1697 3.0714 19891TIP3 OH214295 7.752 3.621 2.046 0.0818 -0.6537 -0.4968 19891TIP3 H114296 7.668 3.596 2.008 0.2072 -0.0578 -1.1995 19891TIP3 H214297 7.810 3.632 1.970 -0.3046 2.9981 -0.4533 19892TIP3 OH214298 9.007 5.024 21.734 -0.2585 -0.4227 -0.4100 19892TIP3 H114299 8.996 5.104 21.785 -0.1805 -0.0002 -1.0371 19892TIP3 H214300 8.959 4.957 21.783 0.2478 -0.1493 0.4736 19893TIP3 OH214301 4.341 7.356 4.015 0.0289 -0.0624 -0.0325 19893TIP3 H114302 4.246 7.352 4.010 0.0326 -0.0484 -0.1054 19893TIP3 H214303 4.366 7.428 3.958 0.0646 0.1192 0.2083 19894TIP3 OH214304 4.628 3.779 3.892 -0.4049 0.6164 -0.4492 19894TIP3 H114305 4.552 3.803 3.840 0.2563 -0.3056 -1.9040 19894TIP3 H214306 4.701 3.824 3.849 -0.1201 1.7478 1.1076 19895TIP3 OH214307 5.805 3.715 2.563 -0.1941 -0.0614 -0.1918 19895TIP3 H114308 5.811 3.627 2.528 -0.4517 0.0382 -0.4955 19895TIP3 H214309 5.895 3.746 2.567 -0.0737 -0.4654 0.2509 19896TIP3 OH214310 3.840 10.413 19.414 0.0237 0.0891 -0.2192 19896TIP3 H114311 3.769 10.464 19.374 0.1816 1.2630 0.9257 19896TIP3 H214312 3.890 10.379 19.340 0.3257 2.2057 -1.0501 19897TIP3 OH214313 10.129 5.748 19.175 0.1796 0.2432 -0.1634 19897TIP3 H114314 10.182 5.796 19.111 0.2587 -0.5423 -0.6871 19897TIP3 H214315 10.050 5.723 19.127 -0.3224 0.7057 0.3958 19898TIP3 OH214316 10.942 9.898 21.314 -0.6486 0.0947 -0.1228 19898TIP3 H114317 10.958 9.989 21.338 -1.5431 0.3799 -0.5782 19898TIP3 H214318 10.880 9.903 21.241 -0.3258 -0.8595 -0.4756 19899TIP3 OH214319 7.127 4.957 19.490 0.1872 -0.6621 -0.3882 19899TIP3 H114320 7.158 4.976 19.578 0.3463 1.1442 -0.8053 19899TIP3 H214321 7.042 4.915 19.503 -1.4168 2.5803 0.6532 19900TIP3 OH214322 7.693 10.974 1.417 -0.4359 0.3397 0.4289 19900TIP3 H114323 7.621 10.973 1.479 0.0407 2.4810 1.0914 19900TIP3 H214324 7.765 10.932 1.464 -1.2458 -2.0149 -0.3181 19901TIP3 OH214325 6.830 6.535 3.015 0.2169 -0.0337 -0.6314 19901TIP3 H114326 6.770 6.532 2.941 -0.6181 0.9512 -0.0092 19901TIP3 H214327 6.816 6.621 3.054 0.9384 -0.3854 0.4379 19902TIP3 OH214328 4.921 10.053 3.162 0.2031 -0.1810 -0.2510 19902TIP3 H114329 4.909 10.120 3.094 0.1474 -1.7657 -1.8915 19902TIP3 H214330 5.016 10.052 3.178 0.2745 -0.0692 -0.6399 19903TIP3 OH214331 0.782 6.234 22.107 0.6177 -0.0029 -0.2439 19903TIP3 H114332 0.779 6.214 22.200 0.9179 0.3864 -0.1463 19903TIP3 H214333 0.691 6.231 22.078 0.6323 -1.4347 -0.2276 19904TIP3 OH214334 0.147 7.217 2.033 -0.1808 -0.3344 0.6086 19904TIP3 H114335 0.163 7.254 2.120 0.3488 -0.0468 0.3916 19904TIP3 H214336 0.144 7.293 1.975 -0.6214 -0.5180 0.3820 19905TIP3 OH214337 0.679 11.362 20.901 -0.2640 0.0320 0.0834 19905TIP3 H114338 0.764 11.323 20.920 -0.5473 -0.7553 -0.2357 19905TIP3 H214339 0.655 11.408 20.982 0.1476 -0.3108 0.4050 19906TIP3 OH214340 5.460 1.143 1.812 -0.4854 -0.0788 0.6568 19906TIP3 H114341 5.498 1.081 1.750 -0.4975 -0.1305 0.7002 19906TIP3 H214342 5.401 1.089 1.866 -0.0650 -0.1392 1.0636 19907TIP3 OH214343 0.667 7.692 2.322 -0.1176 -0.3070 0.2723 19907TIP3 H114344 0.619 7.772 2.343 0.8044 0.6079 -0.9463 19907TIP3 H214345 0.611 7.646 2.260 -0.9949 -1.0097 1.5483 19908TIP3 OH214346 0.116 2.174 22.354 0.2097 -0.2180 0.3668 19908TIP3 H114347 0.043 2.168 22.415 -2.2323 -0.8081 -2.4133 19908TIP3 H214348 0.133 2.084 22.327 -0.2619 0.1963 -1.4258 19909TIP3 OH214349 1.296 4.147 20.777 -0.5079 -0.4208 0.2169 19909TIP3 H114350 1.245 4.219 20.813 2.3989 0.9990 1.8152 19909TIP3 H214351 1.314 4.090 20.851 2.1583 0.4306 0.3671 19910TIP3 OH214352 7.321 8.984 3.072 0.0282 0.7095 -0.4604 19910TIP3 H114353 7.234 8.962 3.106 0.0388 -0.1252 -0.9305 19910TIP3 H214354 7.315 8.968 2.978 1.5228 -2.4386 -0.1548 19911TIP3 OH214355 1.266 2.937 3.076 -0.2168 -0.2898 -0.2680 19911TIP3 H114356 1.347 2.939 3.027 -0.4028 -1.2482 -0.6229 19911TIP3 H214357 1.289 2.898 3.160 -0.0067 0.8655 0.2314 19912TIP3 OH214358 3.002 5.195 20.272 -0.0169 -0.5045 0.5201 19912TIP3 H114359 3.003 5.240 20.187 0.4681 2.1921 1.8597 19912TIP3 H214360 3.095 5.179 20.291 -0.0362 -0.0083 1.0582 19913TIP3 OH214361 9.311 1.150 21.033 -0.2117 -0.5023 0.7800 19913TIP3 H114362 9.397 1.111 21.028 1.9939 3.3869 2.9950 19913TIP3 H214363 9.327 1.245 21.033 -4.5686 0.4917 0.6396 19914TIP3 OH214364 7.589 6.606 0.371 0.3023 -0.2843 0.1190 19914TIP3 H114365 7.583 6.686 0.423 1.5956 -1.2901 1.9276 19914TIP3 H214366 7.675 6.610 0.329 -0.1499 -0.1580 -0.8219 19915TIP3 OH214367 8.695 5.726 19.725 0.3978 -0.5576 -0.0196 19915TIP3 H114368 8.767 5.786 19.705 0.7288 -0.5701 1.0795 19915TIP3 H214369 8.618 5.782 19.734 0.5230 -0.4029 0.0799 19916TIP3 OH214370 6.092 0.514 1.662 -0.0473 0.4231 -0.0508 19916TIP3 H114371 6.119 0.579 1.596 -0.3950 0.1165 -0.5034 19916TIP3 H214372 6.117 0.553 1.745 0.1599 0.9397 -0.3463 19917TIP3 OH214373 9.666 2.712 19.954 0.1983 -0.3223 0.1667 19917TIP3 H114374 9.711 2.781 20.003 1.4741 -1.4168 0.6170 19917TIP3 H214375 9.604 2.675 20.017 1.6183 -1.5205 0.9430 19918TIP3 OH214376 7.373 3.046 0.468 0.0128 -0.8130 0.3266 19918TIP3 H114377 7.463 3.020 0.485 0.0413 -0.8812 0.0763 19918TIP3 H214378 7.337 2.975 0.414 0.0993 -0.3235 -0.3905 19919TIP3 OH214379 8.620 3.342 0.636 -0.4492 0.2858 0.3622 19919TIP3 H114380 8.615 3.432 0.668 -0.2344 0.2763 0.4224 19919TIP3 H214381 8.713 3.327 0.619 -0.4952 0.1065 0.2591 19920TIP3 OH214382 6.578 9.634 3.634 0.1954 -0.0955 0.2427 19920TIP3 H114383 6.594 9.548 3.596 0.5248 -0.6903 1.6733 19920TIP3 H214384 6.663 9.677 3.634 -0.1339 0.6389 -1.3479 19921TIP3 OH214385 9.837 10.336 2.352 -0.4344 -0.1002 -0.3673 19921TIP3 H114386 9.905 10.340 2.420 -0.2486 -1.2139 -0.4809 19921TIP3 H214387 9.875 10.383 2.278 -0.4195 0.6383 0.0980 19922TIP3 OH214388 3.029 8.417 20.472 -0.2092 -0.0476 -0.4072 19922TIP3 H114389 3.036 8.461 20.556 0.1910 -0.6903 -0.0999 19922TIP3 H214390 2.965 8.469 20.423 1.0933 1.5221 -0.4829 19923TIP3 OH214391 5.222 0.332 20.057 0.0669 -0.3906 0.0606 19923TIP3 H114392 5.244 0.253 20.106 0.1923 -0.9266 -0.8250 19923TIP3 H214393 5.139 0.362 20.095 0.7873 -0.0577 1.4264 19924TIP3 OH214394 3.936 0.363 20.701 0.5381 -0.3191 -0.2377 19924TIP3 H114395 3.856 0.312 20.716 -0.6402 0.6832 -2.5501 19924TIP3 H214396 3.914 0.420 20.627 2.6459 1.7129 0.5961 19925TIP3 OH214397 9.698 2.950 19.378 -0.5577 0.3856 1.4356 19925TIP3 H114398 9.701 3.038 19.415 0.0795 0.9439 0.1068 19925TIP3 H214399 9.631 2.955 19.310 -0.7308 -0.2450 1.5525 19926TIP3 OH214400 2.533 1.648 1.041 -0.5955 -0.1677 0.2884 19926TIP3 H114401 2.567 1.568 1.000 -2.0030 -1.4595 1.5025 19926TIP3 H214402 2.597 1.668 1.110 0.5302 0.6412 -0.9516 19927TIP3 OH214403 3.358 3.121 19.438 -0.1312 -0.4161 -0.6424 19927TIP3 H114404 3.263 3.107 19.430 -0.3089 -0.8192 1.6229 19927TIP3 H214405 3.366 3.208 19.477 0.5253 0.1639 -1.9917 19928TIP3 OH214406 9.351 5.628 2.343 -0.3520 -0.1581 -0.3719 19928TIP3 H114407 9.341 5.714 2.384 2.7727 0.1270 0.0675 19928TIP3 H214408 9.439 5.630 2.305 -1.2731 -2.1892 -2.8925 19929TIP3 OH214409 9.650 4.514 21.134 -0.6830 -0.0470 0.1172 19929TIP3 H114410 9.674 4.452 21.066 0.0305 0.6465 -0.2787 19929TIP3 H214411 9.563 4.545 21.109 0.9988 3.0073 -2.6233 19930TIP3 OH214412 3.118 9.104 0.798 -0.0114 -0.1073 -1.1750 19930TIP3 H114413 3.091 9.151 0.720 0.9989 1.5051 -0.6078 19930TIP3 H214414 3.106 9.012 0.776 -1.7961 0.3805 -2.4291 19931TIP3 OH214415 10.341 7.145 20.721 -0.0697 0.0194 -0.0095 19931TIP3 H114416 10.289 7.074 20.757 1.5704 -0.5803 1.2871 19931TIP3 H214417 10.328 7.217 20.783 -1.1791 0.6734 -0.9525 19932TIP3 OH214418 8.736 9.032 1.419 -0.3255 0.2303 -0.4649 19932TIP3 H114419 8.771 8.945 1.399 -4.4079 -1.3437 -1.8677 19932TIP3 H214420 8.702 9.024 1.508 -0.3746 0.5013 -0.4597 19933TIP3 OH214421 10.240 6.489 2.791 -0.3313 0.1550 -0.0841 19933TIP3 H114422 10.215 6.427 2.860 -1.2733 -0.9766 -1.3933 19933TIP3 H214423 10.279 6.435 2.723 0.2902 1.2105 -0.5839 19934TIP3 OH214424 9.829 4.026 3.852 0.0999 0.3602 -0.2043 19934TIP3 H114425 9.918 3.992 3.848 0.1976 0.1600 2.1781 19934TIP3 H214426 9.775 3.956 3.815 0.7792 -0.2194 -0.1230 19935TIP3 OH214427 6.607 3.226 3.365 -0.2846 -0.5008 0.4557 19935TIP3 H114428 6.520 3.247 3.330 0.3988 0.1660 -0.9271 19935TIP3 H214429 6.617 3.285 3.439 0.1905 1.7321 -1.2644 19936TIP3 OH214430 7.247 2.281 -0.029 0.3879 -0.4392 0.4709 19936TIP3 H114431 7.161 2.322 -0.023 0.3515 -0.2699 -0.9550 19936TIP3 H214432 7.273 2.265 0.062 -0.1501 1.5866 1.0116 19937TIP3 OH214433 7.742 0.596 0.426 -0.2906 0.4697 -0.2935 19937TIP3 H114434 7.821 0.566 0.472 -0.3364 0.2218 -0.3742 19937TIP3 H214435 7.776 0.652 0.356 -0.2098 0.6862 -0.0828 19938TIP3 OH214436 11.363 1.148 2.945 0.6016 0.1406 0.0538 19938TIP3 H114437 11.343 1.173 2.855 -0.5381 -1.1789 -0.1033 19938TIP3 H214438 11.335 1.222 2.998 -2.4559 -0.5525 -0.3967 19939TIP3 OH214439 9.725 4.343 2.546 -0.1257 0.0429 -0.3731 19939TIP3 H114440 9.694 4.368 2.459 2.2617 0.6693 -1.1100 19939TIP3 H214441 9.749 4.426 2.587 -0.6703 -0.3078 0.6917 19940TIP3 OH214442 8.180 2.353 2.888 0.5263 -0.4438 0.2090 19940TIP3 H114443 8.233 2.431 2.871 -0.6286 0.0139 -1.4640 19940TIP3 H214444 8.093 2.387 2.907 0.2377 -1.3030 0.4676 19941TIP3 OH214445 10.377 9.788 20.932 -0.1817 0.1431 0.1761 19941TIP3 H114446 10.425 9.818 20.854 0.5727 1.9844 1.2884 19941TIP3 H214447 10.433 9.720 20.970 -0.2238 -0.2763 -0.4964 19942TIP3 OH214448 4.880 3.811 20.993 0.4218 0.2602 -0.2552 19942TIP3 H114449 4.945 3.750 20.959 -0.3591 -1.3447 1.0042 19942TIP3 H214450 4.914 3.897 20.970 2.0637 -0.5946 -1.2200 19943TIP3 OH214451 10.945 6.165 22.234 0.4805 -0.0160 -0.2943 19943TIP3 H114452 10.883 6.237 22.225 0.7004 0.4490 1.4369 19943TIP3 H214453 10.928 6.108 22.159 -1.2718 0.6620 -0.4591 19944TIP3 OH214454 4.044 11.434 20.334 -0.2704 -0.4069 0.2208 19944TIP3 H114455 3.988 11.498 20.378 -0.9367 -0.7814 -0.0717 19944TIP3 H214456 4.021 11.441 20.241 -2.1819 -2.7688 0.4146 19945TIP3 OH214457 5.068 6.528 20.595 -0.5471 0.0111 -0.1886 19945TIP3 H114458 5.144 6.576 20.563 1.0365 -2.1877 0.0623 19945TIP3 H214459 5.022 6.500 20.516 -0.9901 1.0806 -0.3398 19946TIP3 OH214460 3.457 1.086 0.692 -0.3425 0.3654 0.2682 19946TIP3 H114461 3.506 1.074 0.773 0.9252 1.0207 -0.3835 19946TIP3 H214462 3.436 1.180 0.690 -0.8513 0.2518 0.1083 19947TIP3 OH214463 9.622 0.435 0.094 -0.6743 -0.0864 -0.0436 19947TIP3 H114464 9.680 0.508 0.113 1.5310 -1.6985 -0.1007 19947TIP3 H214465 9.541 0.475 0.064 -0.3454 2.3395 1.9779 19948TIP3 OH214466 10.933 10.050 2.282 0.7923 0.0374 -0.1709 19948TIP3 H114467 10.929 10.106 2.359 3.1319 0.1222 -0.0657 19948TIP3 H214468 11.008 10.082 2.232 1.2881 -2.0564 -0.8580 19949TIP3 OH214469 0.539 9.386 3.142 0.3116 -0.4577 -0.5518 19949TIP3 H114470 0.625 9.425 3.124 0.0656 0.0900 -0.5362 19949TIP3 H214471 0.477 9.457 3.129 -0.1150 -0.7719 -0.2368 19950TIP3 OH214472 6.158 10.615 3.120 -0.3179 -0.3911 -0.1055 19950TIP3 H114473 6.065 10.590 3.121 -0.4424 -0.3464 -2.9993 19950TIP3 H214474 6.187 10.600 3.210 -3.7241 2.1218 1.6447 19951TIP3 OH214475 10.750 3.693 22.464 0.7576 -0.1753 -0.1490 19951TIP3 H114476 10.792 3.778 22.451 0.7154 -0.3108 -1.2233 19951TIP3 H214477 10.813 3.642 22.515 0.9492 0.3606 0.1558 19952TIP3 OH214478 7.735 9.097 0.875 0.5351 0.2837 -0.2531 19952TIP3 H114479 7.639 9.102 0.879 0.4646 0.5694 -1.7652 19952TIP3 H214480 7.753 9.006 0.852 0.4823 0.8151 -2.5778 19953TIP3 OH214481 2.765 10.761 19.416 -0.1105 -0.5295 -0.1310 19953TIP3 H114482 2.742 10.763 19.509 -0.8213 1.0368 -0.3140 19953TIP3 H214483 2.788 10.851 19.394 0.4056 -0.9380 -1.4008 19954TIP3 OH214484 9.227 4.231 22.246 -0.1905 -0.0255 0.2007 19954TIP3 H114485 9.214 4.298 22.179 -2.1765 2.5503 2.8515 19954TIP3 H214486 9.300 4.179 22.215 -1.3874 0.5271 -4.2046 19955TIP3 OH214487 10.247 2.171 21.643 0.0205 -0.5822 0.4215 19955TIP3 H114488 10.317 2.118 21.681 0.6714 -0.8405 -1.0916 19955TIP3 H214489 10.290 2.252 21.615 -0.6187 -0.0303 0.9845 19956TIP3 OH214490 3.127 0.300 22.078 0.5429 -0.1255 -0.5444 19956TIP3 H114491 3.184 0.323 22.004 1.9176 1.7561 0.9918 19956TIP3 H214492 3.183 0.246 22.135 -0.2022 -0.7810 -0.4113 19957TIP3 OH214493 10.106 5.944 3.007 -0.2981 -0.0645 0.3655 19957TIP3 H114494 10.036 5.921 2.945 -0.9597 -1.4961 1.5707 19957TIP3 H214495 10.161 5.866 3.011 -1.2115 -0.6908 2.7529 19958TIP3 OH214496 2.214 3.054 19.959 0.8184 -0.3062 -0.1669 19958TIP3 H114497 2.183 2.986 20.019 -1.2804 1.5420 0.9846 19958TIP3 H214498 2.151 3.054 19.887 -0.1311 1.3842 0.6118 19959TIP3 OH214499 1.006 9.138 2.204 0.3885 -0.0276 -0.0590 19959TIP3 H114500 1.057 9.219 2.205 -0.7233 0.7087 0.8861 19959TIP3 H214501 0.938 9.153 2.139 -1.0793 0.6724 1.5635 19960TIP3 OH214502 0.530 6.983 2.764 0.1549 -0.1353 -0.2595 19960TIP3 H114503 0.551 6.898 2.726 -0.5595 -1.1241 1.4881 19960TIP3 H214504 0.435 6.989 2.758 0.2602 1.0193 -1.2772 19961TIP3 OH214505 8.754 3.689 21.780 -0.5664 -0.0641 -0.2661 19961TIP3 H114506 8.820 3.645 21.833 0.8358 0.9867 -1.0645 19961TIP3 H214507 8.686 3.715 21.843 -0.4055 -1.4646 0.5213 19962TIP3 OH214508 11.041 9.419 21.590 -0.0054 -0.5962 -0.0938 19962TIP3 H114509 11.023 9.492 21.531 -0.0117 -0.9578 -0.5454 19962TIP3 H214510 11.064 9.346 21.532 -2.4449 -1.6793 0.2002 19963TIP3 OH214511 0.468 2.203 18.535 0.1713 0.0644 0.9069 19963TIP3 H114512 0.500 2.221 18.446 0.1176 -0.1938 0.8313 19963TIP3 H214513 0.428 2.285 18.564 1.4063 0.5689 1.2246 19964TIP3 OH214514 1.071 7.099 3.648 0.6033 -0.0844 -0.3775 19964TIP3 H114515 1.067 7.027 3.585 0.7770 0.2910 -0.8275 19964TIP3 H214516 1.152 7.083 3.696 -0.6348 -1.6547 1.3536 19965TIP3 OH214517 3.027 10.539 2.214 -0.3301 0.2849 0.0077 19965TIP3 H114518 3.104 10.576 2.169 -0.9107 -0.3913 -1.6384 19965TIP3 H214519 3.063 10.495 2.291 0.6881 1.7199 0.3996 19966TIP3 OH214520 10.258 9.968 19.183 -0.3180 0.4519 0.0484 19966TIP3 H114521 10.288 9.878 19.171 1.5698 1.1637 -1.1042 19966TIP3 H214522 10.192 9.981 19.115 -1.0253 -0.2253 0.5990 19967TIP3 OH214523 9.135 1.052 0.425 -0.1955 0.2660 -0.0320 19967TIP3 H114524 9.222 1.077 0.394 0.4182 0.7613 1.9239 19967TIP3 H214525 9.120 1.109 0.501 -1.2275 -1.4214 1.0889 19968TIP3 OH214526 0.143 8.723 19.815 -0.8079 -0.3773 0.0075 19968TIP3 H114527 0.205 8.775 19.866 -2.4851 0.7025 1.0481 19968TIP3 H214528 0.179 8.722 19.727 -0.3812 2.0412 0.0934 19969TIP3 OH214529 7.190 1.606 19.698 -0.1662 -0.1498 -0.9805 19969TIP3 H114530 7.184 1.699 19.675 -0.8940 -0.2342 -1.1842 19969TIP3 H214531 7.264 1.573 19.648 0.6279 0.5028 -0.2574 19970TIP3 OH214532 4.774 2.122 3.478 0.1750 0.2257 0.2895 19970TIP3 H114533 4.705 2.060 3.501 -0.4032 1.0197 0.7611 19970TIP3 H214534 4.780 2.181 3.554 1.1822 0.3355 0.1421 19971TIP3 OH214535 1.731 7.791 2.389 -0.2183 -0.1932 -0.0036 19971TIP3 H114536 1.810 7.743 2.413 0.6122 1.5383 0.9154 19971TIP3 H214537 1.662 7.749 2.441 0.3963 -0.6627 0.4543 19972TIP3 OH214538 2.815 0.438 2.905 0.0439 -0.4459 0.0441 19972TIP3 H114539 2.834 0.427 2.812 0.5284 2.7012 -0.3291 19972TIP3 H214540 2.729 0.479 2.908 0.8120 1.1959 0.8301 19973TIP3 OH214541 2.351 5.743 0.687 0.5243 0.4543 0.2450 19973TIP3 H114542 2.377 5.656 0.718 -0.3548 0.0048 -0.2412 19973TIP3 H214543 2.324 5.790 0.767 2.9815 1.0321 0.8046 19974TIP3 OH214544 10.424 0.377 19.081 0.2561 -0.1167 -0.4033 19974TIP3 H114545 10.431 0.441 19.010 -0.6909 0.9502 0.4375 19974TIP3 H214546 10.362 0.312 19.048 -2.9776 2.1891 0.6590 19975TIP3 OH214547 10.542 10.597 21.746 0.3625 0.0296 -0.2273 19975TIP3 H114548 10.563 10.688 21.727 -0.0901 -0.0660 -1.2730 19975TIP3 H214549 10.465 10.579 21.692 0.1273 -0.8122 0.3776 19976TIP3 OH214550 0.493 0.956 20.775 0.0370 -0.3927 0.4871 19976TIP3 H114551 0.495 0.893 20.703 -0.1548 -0.5130 0.5884 19976TIP3 H214552 0.575 0.941 20.822 -0.8802 -1.9123 1.6671 19977TIP3 OH214553 10.100 9.372 1.000 -0.2224 -0.4124 -0.6620 19977TIP3 H114554 10.112 9.366 0.906 -0.4153 -0.5380 -0.6797 19977TIP3 H214555 10.034 9.306 1.020 0.0187 -0.5773 -0.4014 19978TIP3 OH214556 11.472 11.537 1.594 -0.6305 0.0671 0.2236 19978TIP3 H114557 11.545 11.477 1.607 0.0149 0.2496 -2.0777 19978TIP3 H214558 11.414 11.521 1.668 0.0336 -2.5923 0.2505 19979TIP3 OH214559 9.652 0.246 0.391 0.1774 -0.3053 -0.0383 19979TIP3 H114560 9.570 0.295 0.390 -0.3673 -1.1982 -0.8630 19979TIP3 H214561 9.720 0.313 0.387 -0.5192 0.4222 0.0956 19980TIP3 OH214562 9.755 10.664 3.782 0.2247 0.0992 -0.8893 19980TIP3 H114563 9.738 10.756 3.761 0.6753 -0.0625 -2.0133 19980TIP3 H214564 9.699 10.615 3.722 0.8961 -0.3624 -1.1531 19981TIP3 OH214565 4.642 3.172 19.780 0.1873 -0.4810 0.1043 19981TIP3 H114566 4.670 3.249 19.829 -2.1113 0.4375 0.0929 19981TIP3 H214567 4.599 3.117 19.844 0.2116 -0.9052 -0.2393 19982TIP3 OH214568 2.730 1.048 18.236 0.0665 -0.6087 0.3697 19982TIP3 H114569 2.819 1.014 18.241 0.4043 -0.1187 -1.6550 19982TIP3 H214570 2.675 0.971 18.226 0.5375 -0.7738 -1.1146 19983TIP3 OH214571 2.426 2.199 2.026 -0.4321 -0.2110 0.3227 19983TIP3 H114572 2.493 2.175 2.091 -0.2414 0.7709 0.4991 19983TIP3 H214573 2.353 2.231 2.078 1.0717 4.2707 0.1383 19984TIP3 OH214574 6.439 1.991 22.501 -0.3315 -0.0642 -0.3757 19984TIP3 H114575 6.500 2.035 22.559 0.8302 -2.1457 0.0646 19984TIP3 H214576 6.368 2.055 22.489 1.6000 2.2276 -0.4710 19985TIP3 OH214577 0.847 10.260 21.516 0.0902 0.0410 -0.4517 19985TIP3 H114578 0.933 10.300 21.531 -0.5576 1.1650 0.3385 19985TIP3 H214579 0.784 10.329 21.535 -0.9911 -0.5355 -1.7887 19986TIP3 OH214580 3.997 1.228 1.798 0.4172 0.5012 -0.0916 19986TIP3 H114581 4.082 1.261 1.824 -0.0858 0.6521 1.4581 19986TIP3 H214582 3.947 1.305 1.773 -0.3819 0.8757 2.4194 19987TIP3 OH214583 6.140 8.726 20.410 0.0886 -0.0949 0.3409 19987TIP3 H114584 6.079 8.760 20.344 1.7330 0.4879 -0.9553 19987TIP3 H214585 6.148 8.633 20.389 -2.3745 -0.8620 2.2447 19988TIP3 OH214586 4.406 11.435 20.821 -0.9378 -0.1437 -0.0339 19988TIP3 H114587 4.338 11.487 20.778 -0.1394 0.5751 -0.4657 19988TIP3 H214588 4.487 11.484 20.804 -0.0467 -1.8551 -1.0337 19989TIP3 OH214589 7.955 5.790 20.938 -0.5488 -0.7546 0.0969 19989TIP3 H114590 7.984 5.824 21.022 1.1042 -2.9138 0.4797 19989TIP3 H214591 7.876 5.740 20.958 -1.4365 0.5206 -0.0528 19990TIP3 OH214592 5.654 8.159 2.176 0.3920 -0.1188 -0.0079 19990TIP3 H114593 5.656 8.171 2.081 -0.4510 0.1189 -0.0041 19990TIP3 H214594 5.746 8.166 2.203 1.0456 -2.9259 -1.1180 19991TIP3 OH214595 3.258 5.311 21.451 0.4722 0.0123 -0.0864 19991TIP3 H114596 3.304 5.266 21.521 1.9887 0.4518 -0.7518 19991TIP3 H214597 3.166 5.288 21.463 1.0437 -2.2389 0.3132 19992TIP3 OH214598 8.263 9.512 1.709 0.1981 -0.3746 -0.2907 19992TIP3 H114599 8.202 9.483 1.641 -1.1821 -1.7254 1.4358 19992TIP3 H214600 8.329 9.443 1.714 1.1239 0.4089 -1.1818 19993TIP3 OH214601 9.911 7.825 20.932 0.2804 0.2051 -0.2963 19993TIP3 H114602 9.899 7.776 20.851 -0.7701 -0.3860 0.1970 19993TIP3 H214603 9.929 7.759 20.998 0.8961 0.6623 0.0057 19994TIP3 OH214604 5.406 6.097 22.111 -0.2463 -0.8113 0.0576 19994TIP3 H114605 5.317 6.076 22.081 -0.5449 1.8003 -1.1680 19994TIP3 H214606 5.399 6.101 22.206 -2.3013 2.3171 -0.0808 19995TIP3 OH214607 0.829 3.479 19.762 0.1380 -0.6091 -0.0362 19995TIP3 H114608 0.842 3.385 19.763 1.1579 -0.4762 0.3855 19995TIP3 H214609 0.847 3.507 19.852 -1.4325 -0.1606 0.1784 19996TIP3 OH214610 10.931 4.497 20.069 0.2905 0.0560 -0.3031 19996TIP3 H114611 10.968 4.561 20.130 0.6633 -1.3088 0.9782 19996TIP3 H214612 11.000 4.481 20.005 0.5152 0.3048 -0.1224 19997TIP3 OH214613 0.738 7.738 20.205 0.0598 0.7980 -1.0197 19997TIP3 H114614 0.700 7.796 20.271 -0.1726 -0.9444 0.4339 19997TIP3 H214615 0.817 7.784 20.177 0.6935 1.1793 1.1883 19998TIP3 OH214616 5.904 4.440 19.758 0.5451 -0.4539 0.1475 19998TIP3 H114617 5.915 4.529 19.725 -0.9469 -0.3935 -0.2438 19998TIP3 H214618 5.954 4.385 19.697 0.5788 0.0078 -0.2440 19999TIP3 OH214619 2.142 9.234 0.648 -0.1092 -0.3229 0.3700 19999TIP3 H114620 2.180 9.246 0.561 -0.7960 2.9392 0.3890 19999TIP3 H214621 2.195 9.165 0.688 1.7907 -0.2282 -1.7637 20000TIP3 OH214622 11.049 10.635 21.874 -0.6252 -0.1594 0.4029 20000TIP3 H114623 11.019 10.605 21.959 -0.8139 1.1722 0.8321 20000TIP3 H214624 10.978 10.690 21.842 0.1893 0.8021 0.1970 20001TIP3 OH214625 6.222 8.564 1.485 -0.1016 -0.0445 0.2610 20001TIP3 H114626 6.197 8.503 1.554 -1.4479 -1.7381 -1.6253 20001TIP3 H214627 6.150 8.627 1.481 -1.0104 -1.0975 -0.8253 20002TIP3 OH214628 0.602 10.995 3.421 -0.3999 -0.1723 0.2756 20002TIP3 H114629 0.538 11.033 3.482 1.1878 2.6979 0.3026 20002TIP3 H214630 0.644 10.926 3.471 -1.3100 -0.0103 1.3146 20003TIP3 OH214631 5.241 9.772 19.143 0.1379 0.0992 0.3000 20003TIP3 H114632 5.154 9.745 19.114 -1.0202 3.0263 0.6985 20003TIP3 H214633 5.274 9.698 19.193 -1.5755 -1.5821 -0.9162 20004TIP3 OH214634 9.720 0.815 20.237 -0.0100 0.0373 0.4654 20004TIP3 H114635 9.759 0.764 20.166 0.1350 -0.9532 1.2252 20004TIP3 H214636 9.680 0.890 20.194 1.2591 0.1891 -0.5162 20005TIP3 OH214637 2.538 9.204 2.052 0.1147 -0.1168 -0.0879 20005TIP3 H114638 2.517 9.118 2.014 0.8017 -0.5257 0.4389 20005TIP3 H214639 2.632 9.214 2.038 -0.2063 1.2413 -1.4905 20006TIP3 OH214640 1.762 5.358 21.622 -0.0100 0.3854 -0.3778 20006TIP3 H114641 1.692 5.423 21.627 -0.4703 -0.1592 0.4555 20006TIP3 H214642 1.729 5.292 21.561 0.0086 0.3985 -0.4026 20007TIP3 OH214643 6.340 10.426 1.858 -0.2695 -0.7782 -0.3902 20007TIP3 H114644 6.288 10.451 1.935 -0.1484 -1.6003 -0.0279 20007TIP3 H214645 6.291 10.356 1.817 -0.1644 -0.5695 -0.8795 20008TIP3 OH214646 7.489 3.960 2.505 0.2190 0.4598 0.0312 20008TIP3 H114647 7.517 4.002 2.423 -0.4377 0.2479 -0.3058 20008TIP3 H214648 7.400 3.992 2.519 0.1301 0.0677 0.3723 20009TIP3 OH214649 1.022 0.352 1.918 0.2903 0.1018 -0.5870 20009TIP3 H114650 0.961 0.425 1.915 0.5896 0.5993 2.5400 20009TIP3 H214651 1.108 0.393 1.922 0.6696 -0.5333 -1.6896 20010TIP3 OH214652 3.028 3.887 22.418 0.0053 0.3760 -0.1227 20010TIP3 H114653 3.076 3.839 22.350 1.0876 0.0559 0.8280 20010TIP3 H214654 3.089 3.892 22.491 -1.0799 0.8465 0.7830 20011TIP3 OH214655 0.269 5.646 0.863 -0.2143 -0.0010 0.4984 20011TIP3 H114656 0.342 5.707 0.851 -0.7377 0.7588 1.1143 20011TIP3 H214657 0.298 5.566 0.820 0.4637 0.6947 -0.3858 20012TIP3 OH214658 3.810 5.762 3.098 -0.7161 0.4771 -0.0493 20012TIP3 H114659 3.751 5.792 3.028 1.0111 -0.2099 -1.9106 20012TIP3 H214660 3.829 5.671 3.076 1.4651 0.8229 0.0932 20013TIP3 OH214661 11.054 6.139 21.061 -0.0351 0.3310 0.2956 20013TIP3 H114662 11.103 6.073 21.012 -0.2601 -0.0943 0.6396 20013TIP3 H214663 11.027 6.203 20.995 2.2435 1.3805 0.2758 20014TIP3 OH214664 9.855 3.489 20.730 -0.2750 0.0167 0.1937 20014TIP3 H114665 9.872 3.426 20.660 -0.1823 0.6951 -0.4113 20014TIP3 H214666 9.919 3.467 20.798 -0.2518 -0.5448 -0.0015 20015TIP3 OH214667 9.571 3.558 0.294 0.4921 0.2152 0.1313 20015TIP3 H114668 9.576 3.563 0.199 1.3836 -0.9791 0.1036 20015TIP3 H214669 9.521 3.479 0.312 0.0377 0.6103 0.6633 20016TIP3 OH214670 0.967 3.404 0.862 0.0939 0.3342 0.5427 20016TIP3 H114671 1.033 3.395 0.793 0.3187 -2.4010 0.9611 20016TIP3 H214672 0.890 3.360 0.828 -0.9528 1.9095 0.7785 20017TIP3 OH214673 10.287 0.525 3.658 -0.0611 -0.2976 0.3385 20017TIP3 H114674 10.349 0.454 3.642 1.7483 0.9200 1.5828 20017TIP3 H214675 10.339 0.594 3.697 -1.5416 2.1946 -1.7993 20018TIP3 OH214676 10.749 1.110 2.187 0.4627 0.6016 -0.1093 20018TIP3 H114677 10.702 1.176 2.238 1.9276 0.3238 1.7419 20018TIP3 H214678 10.749 1.144 2.098 -1.3622 1.6166 0.2270 20019TIP3 OH214679 7.534 5.924 0.373 0.1934 0.1421 -0.2224 20019TIP3 H114680 7.473 5.935 0.300 0.1484 -0.7607 -0.3288 20019TIP3 H214681 7.556 6.014 0.399 0.2425 0.4768 -1.3695 20020TIP3 OH214682 7.560 7.890 0.934 -0.9346 0.1192 0.4293 20020TIP3 H114683 7.527 7.801 0.947 -3.5672 0.9866 0.2927 20020TIP3 H214684 7.505 7.925 0.864 -0.3523 2.0498 0.8864 20021TIP3 OH214685 0.586 2.980 2.021 -0.2797 -0.1832 0.2536 20021TIP3 H114686 0.508 3.001 2.072 -0.6970 1.9269 -1.1309 20021TIP3 H214687 0.558 2.988 1.929 1.6341 1.1295 -0.2799 20022TIP3 OH214688 10.971 7.651 2.882 0.1541 -0.0765 -0.1990 20022TIP3 H114689 10.903 7.645 2.949 -0.5249 -1.0929 -0.9523 20022TIP3 H214690 11.014 7.735 2.899 0.5922 -0.6957 2.0526 20023TIP3 OH214691 1.591 0.062 1.480 -0.0268 0.2386 0.1853 20023TIP3 H114692 1.644 0.067 1.560 -0.6007 1.2882 0.5037 20023TIP3 H214693 1.611 0.142 1.433 -0.8095 0.3175 -0.0225 20024TIP3 OH214694 1.415 9.848 22.430 -0.0977 0.0503 -0.0908 20024TIP3 H114695 1.499 9.893 22.420 -0.2086 0.3468 0.3224 20024TIP3 H214696 1.376 9.886 22.508 0.3414 -1.6242 1.0029 20025TIP3 OH214697 3.328 8.240 20.826 -0.1343 0.4979 0.3187 20025TIP3 H114698 3.287 8.225 20.740 0.9919 0.6592 -0.2578 20025TIP3 H214699 3.420 8.253 20.806 0.5373 -1.6057 1.7664 20026TIP3 OH214700 7.585 1.816 18.762 -0.4031 0.1762 0.1031 20026TIP3 H114701 7.543 1.821 18.847 -0.1884 0.3921 0.1969 20026TIP3 H214702 7.517 1.781 18.703 0.5171 -3.9797 1.1478 20027TIP3 OH214703 8.190 9.521 18.905 0.3288 -0.0255 0.6917 20027TIP3 H114704 8.227 9.433 18.901 -0.3628 -0.3296 0.9249 20027TIP3 H214705 8.152 9.535 18.818 0.0152 -0.1494 0.8069 20028TIP3 OH214706 9.426 1.724 1.136 -0.2173 0.1859 0.0702 20028TIP3 H114707 9.404 1.770 1.055 -0.2521 2.3499 1.2537 20028TIP3 H214708 9.355 1.745 1.196 -0.0537 -1.1649 0.7779 20029TIP3 OH214709 4.568 9.718 3.304 -0.5255 -0.1578 0.3138 20029TIP3 H114710 4.534 9.667 3.377 0.1988 1.9895 2.2550 20029TIP3 H214711 4.609 9.794 3.344 2.4195 -0.2341 -2.1412 20030TIP3 OH214712 9.223 4.452 20.906 0.2835 0.1598 -0.0160 20030TIP3 H114713 9.144 4.449 20.960 -0.4719 0.9732 -1.0266 20030TIP3 H214714 9.208 4.526 20.846 1.3880 -0.2742 -0.8601 20031TIP3 OH214715 1.307 3.831 21.235 0.1027 -0.0712 -0.5265 20031TIP3 H114716 1.313 3.736 21.243 0.2252 -0.1770 -1.6771 20031TIP3 H214717 1.308 3.863 21.325 -0.7957 -1.2067 -0.0841 20032TIP3 OH214718 11.379 2.840 20.253 -0.0639 -0.5373 0.0395 20032TIP3 H114719 11.397 2.925 20.294 -0.6729 0.1482 -1.0780 20032TIP3 H214720 11.464 2.813 20.217 -0.1616 0.2694 -0.8138 20033TIP3 OH214721 5.079 3.132 3.349 0.3310 0.1180 0.0075 20033TIP3 H114722 5.150 3.147 3.411 0.0203 -0.5954 0.5526 20033TIP3 H214723 5.004 3.108 3.403 -0.5683 1.6617 -0.5100 20034TIP3 OH214724 9.587 0.409 3.080 0.1421 0.0808 0.5460 20034TIP3 H114725 9.598 0.504 3.083 1.8504 0.0099 -1.2904 20034TIP3 H214726 9.677 0.375 3.076 -0.4023 -1.6807 1.8972 20035TIP3 OH214727 7.467 2.685 21.084 0.7801 -0.1349 0.1142 20035TIP3 H114728 7.494 2.704 20.994 -0.6351 2.4795 0.1520 20035TIP3 H214729 7.386 2.636 21.076 0.0338 1.0952 -0.0904 20036TIP3 OH214730 6.394 4.586 3.086 0.4149 -0.2695 -0.1106 20036TIP3 H114731 6.458 4.550 3.025 0.3583 -1.7999 0.7032 20036TIP3 H214732 6.319 4.528 3.079 -0.4864 0.8807 -0.2471 20037TIP3 OH214733 1.894 3.653 19.526 -0.3609 -0.0188 -0.1431 20037TIP3 H114734 1.973 3.608 19.555 0.1531 0.8685 -0.1367 20037TIP3 H214735 1.878 3.620 19.438 -1.4327 -2.0849 0.7537 20038TIP3 OH214736 9.363 10.563 3.165 -0.1975 0.2646 -0.4224 20038TIP3 H114737 9.414 10.625 3.113 -0.8671 -1.1503 -2.9324 20038TIP3 H214738 9.272 10.585 3.146 -0.4609 -0.3813 0.0608 20039TIP3 OH214739 11.496 8.678 19.983 0.0431 -0.5677 0.4629 20039TIP3 H114740 11.415 8.698 19.936 0.7927 -0.1214 -0.6809 20039TIP3 H214741 11.565 8.708 19.925 1.1099 -2.6788 0.5427 20040TIP3 OH214742 10.299 5.650 0.364 -0.5405 -0.3188 0.1282 20040TIP3 H114743 10.210 5.620 0.350 -0.5229 0.0775 -0.8570 20040TIP3 H214744 10.317 5.628 0.456 -1.6359 -0.4136 0.3319 20041TIP3 OH214745 9.840 5.380 2.725 0.3247 -0.0346 0.6836 20041TIP3 H114746 9.875 5.391 2.637 0.3840 -2.9623 0.2626 20041TIP3 H214747 9.746 5.393 2.716 0.4510 0.7587 0.4322 20042TIP3 OH214748 3.384 1.141 1.633 -0.2324 0.3065 0.0838 20042TIP3 H114749 3.470 1.104 1.652 0.3825 2.5635 2.3863 20042TIP3 H214750 3.403 1.226 1.592 -1.2101 1.4182 1.7727 20043TIP3 OH214751 10.687 10.368 1.871 0.0398 -0.5420 0.0266 20043TIP3 H114752 10.776 10.399 1.858 -0.5483 1.1486 -0.1617 20043TIP3 H214753 10.664 10.323 1.790 0.6299 -0.7872 -0.0058 20044TIP3 OH214754 7.317 3.255 20.526 0.7630 0.4801 -0.3025 20044TIP3 H114755 7.266 3.174 20.524 -0.9555 1.4992 -0.3146 20044TIP3 H214756 7.372 3.252 20.448 -1.3877 0.5859 -1.9180 20045TIP3 OH214757 9.304 4.438 2.159 0.0266 -0.2534 0.1493 20045TIP3 H114758 9.270 4.350 2.173 0.6876 -0.7564 -1.1864 20045TIP3 H214759 9.395 4.434 2.190 0.7587 -0.7152 -1.8971 20046TIP3 OH214760 8.205 4.477 3.453 -0.5159 -0.7937 0.1222 20046TIP3 H114761 8.192 4.409 3.386 -0.8322 -1.0202 0.4109 20046TIP3 H214762 8.262 4.541 3.410 -1.7154 -0.3154 -0.8175 20047TIP3 OH214763 0.673 7.978 19.687 0.1381 0.0007 -0.1469 20047TIP3 H114764 0.761 8.003 19.659 1.0871 -2.7087 0.1305 20047TIP3 H214765 0.685 7.945 19.776 -1.6967 2.1524 1.0089 20048TIP3 OH214766 6.588 3.630 20.800 0.5273 0.3432 0.6149 20048TIP3 H114767 6.680 3.619 20.820 0.6527 -0.8816 -0.4155 20048TIP3 H214768 6.575 3.577 20.721 -1.0156 0.6243 0.6443 20049TIP3 OH214769 5.815 4.854 0.584 -0.0151 -0.1807 -0.1102 20049TIP3 H114770 5.801 4.809 0.500 -0.2745 -1.3602 0.5349 20049TIP3 H214771 5.891 4.809 0.622 0.6735 0.9593 -0.1091 20050TIP3 OH214772 7.829 3.330 21.619 -0.3895 0.6280 0.0925 20050TIP3 H114773 7.820 3.308 21.526 0.1433 -0.7823 0.3466 20050TIP3 H214774 7.907 3.283 21.648 -1.2279 0.0376 1.5249 20051TIP3 OH214775 1.677 8.218 21.436 0.1394 -0.1169 0.1908 20051TIP3 H114776 1.640 8.196 21.521 -0.5901 0.4437 0.0308 20051TIP3 H214777 1.616 8.283 21.400 0.5742 -0.1653 -0.6474 20052TIP3 OH214778 4.705 4.916 0.395 -0.0832 -0.5731 0.5641 20052TIP3 H114779 4.624 4.914 0.446 -0.6245 1.4881 -0.1121 20052TIP3 H214780 4.676 4.909 0.304 0.2848 1.7949 0.2034 20053TIP3 OH214781 0.245 0.145 2.468 -0.1644 -0.1727 -0.3317 20053TIP3 H114782 0.309 0.138 2.539 -1.4266 0.6223 0.9469 20053TIP3 H214783 0.169 0.096 2.499 -0.6241 -0.0892 -1.2857 20054TIP3 OH214784 5.475 9.939 0.720 -0.3953 -0.0658 -0.1757 20054TIP3 H114785 5.464 10.000 0.647 -0.6505 0.5236 0.3476 20054TIP3 H214786 5.540 9.876 0.689 -0.6583 0.0446 -0.9939 20055TIP3 OH214787 4.635 0.382 1.381 -0.7471 0.0724 0.8695 20055TIP3 H114788 4.579 0.374 1.459 -0.6944 0.8499 0.9975 20055TIP3 H214789 4.592 0.448 1.327 -0.9202 -0.6493 0.1049 20056TIP3 OH214790 2.327 6.104 0.787 0.3956 0.5563 0.1730 20056TIP3 H114791 2.300 6.123 0.877 -0.6570 0.6929 -0.1572 20056TIP3 H214792 2.245 6.101 0.737 0.3458 -4.1093 0.0345 20057TIP3 OH214793 7.488 3.626 21.550 0.0445 -0.0383 0.3069 20057TIP3 H114794 7.422 3.637 21.618 -2.0602 0.6243 -1.6828 20057TIP3 H214795 7.562 3.679 21.579 -1.1446 0.9589 1.6568 20058TIP3 OH214796 3.507 7.887 20.704 -0.2533 0.1492 0.0319 20058TIP3 H114797 3.492 7.977 20.673 1.1797 0.4192 0.0373 20058TIP3 H214798 3.453 7.833 20.646 -1.6479 1.0436 0.4390 20059TIP3 OH214799 1.597 8.347 21.779 0.6526 0.0574 0.4316 20059TIP3 H114800 1.566 8.399 21.705 -0.2924 -0.3191 0.5442 20059TIP3 H214801 1.574 8.257 21.755 -0.5511 0.0295 1.5973 20060TIP3 OH214802 0.239 4.617 3.973 0.4482 -0.6390 -0.3186 20060TIP3 H114803 0.247 4.579 4.061 0.8099 -1.5556 -0.7401 20060TIP3 H214804 0.324 4.659 3.958 0.3843 -0.4776 -0.2320 20061TIP3 OH214805 10.810 5.024 2.387 0.2470 0.4048 0.4937 20061TIP3 H114806 10.848 4.950 2.341 -0.4497 0.3294 0.0223 20061TIP3 H214807 10.881 5.058 2.441 1.2280 0.7559 -0.9494 20062TIP3 OH214808 9.319 8.884 20.005 -0.0976 0.1595 0.7304 20062TIP3 H114809 9.357 8.946 19.942 0.7498 -0.8158 0.2390 20062TIP3 H214810 9.263 8.937 20.060 1.7737 1.6660 1.3089 20063TIP3 OH214811 11.154 8.933 20.536 0.0184 0.2703 -0.2712 20063TIP3 H114812 11.202 8.937 20.619 2.7020 -2.6437 -1.4948 20063TIP3 H214813 11.187 9.007 20.485 0.6964 0.2616 0.1449 20064TIP3 OH214814 5.520 7.729 20.066 -0.3611 0.1442 -0.2846 20064TIP3 H114815 5.434 7.687 20.055 -0.9757 0.9525 1.1882 20064TIP3 H214816 5.509 7.816 20.026 0.0406 -0.0482 -0.8252 20065TIP3 OH214817 9.725 11.257 19.182 -0.0545 0.2889 0.0420 20065TIP3 H114818 9.819 11.242 19.169 -0.2028 -1.0911 0.4207 20065TIP3 H214819 9.703 11.207 19.261 -1.1169 0.5561 -0.0702 20066TIP3 OH214820 1.683 9.847 20.025 0.3801 -0.2592 -0.3953 20066TIP3 H114821 1.666 9.883 19.938 0.8538 0.2032 -0.3031 20066TIP3 H214822 1.637 9.762 20.026 3.3511 -2.0745 -2.4400 20067TIP3 OH214823 9.389 2.814 19.358 0.1371 -0.7745 0.2303 20067TIP3 H114824 9.411 2.748 19.293 -1.5226 -0.4367 -0.7319 20067TIP3 H214825 9.427 2.895 19.324 -1.3314 -0.4536 -0.7474 20068TIP3 OH214826 4.848 1.401 21.096 -0.3664 -0.3611 0.2812 20068TIP3 H114827 4.817 1.399 21.005 -1.3994 0.3735 0.5967 20068TIP3 H214828 4.841 1.493 21.121 -2.4505 -0.8910 1.8854 20069TIP3 OH214829 5.989 7.999 21.515 0.2573 0.4956 0.0310 20069TIP3 H114830 6.026 8.042 21.437 0.2161 2.3107 0.9659 20069TIP3 H214831 6.027 8.045 21.589 1.9971 -2.5690 1.2487 20070TIP3 OH214832 1.436 5.326 1.879 -0.0065 0.1104 0.0351 20070TIP3 H114833 1.345 5.309 1.856 -0.3529 0.5077 1.0679 20070TIP3 H214834 1.457 5.258 1.943 0.0823 0.6722 0.6057 20071TIP3 OH214835 11.213 7.910 19.228 -0.2107 -0.2998 -0.8227 20071TIP3 H114836 11.234 7.995 19.188 -1.5220 1.3151 1.6276 20071TIP3 H214837 11.289 7.889 19.282 -1.2377 1.3409 1.4900 20072TIP3 OH214838 2.928 0.899 20.479 0.5021 0.0125 0.4966 20072TIP3 H114839 2.933 0.969 20.413 0.6513 -2.0737 -1.8396 20072TIP3 H214840 2.836 0.871 20.476 0.6970 -0.6370 0.5944 20073TIP3 OH214841 4.500 4.944 1.046 -0.4450 -0.0281 -0.3864 20073TIP3 H114842 4.579 4.911 1.089 1.0101 -0.8057 -3.4072 20073TIP3 H214843 4.435 4.874 1.058 0.0544 -0.3997 0.1813 20074TIP3 OH214844 8.455 0.075 19.367 -0.0867 0.0895 0.4345 20074TIP3 H114845 8.394 0.071 19.441 -1.2199 0.8562 -0.4251 20074TIP3 H214846 8.402 0.105 19.293 1.2688 0.4751 -0.4262 20075TIP3 OH214847 2.252 7.963 3.858 -0.8466 0.4165 -0.5705 20075TIP3 H114848 2.235 8.004 3.943 -2.1049 0.5819 -0.8791 20075TIP3 H214849 2.177 7.906 3.844 0.9162 -2.2311 -0.0857 20076TIP3 OH214850 6.088 11.190 22.275 0.1547 0.0626 0.1277 20076TIP3 H114851 6.113 11.233 22.357 -1.0010 1.3504 -0.1611 20076TIP3 H214852 5.999 11.159 22.290 0.3935 -0.8361 -0.2314 20077TIP3 OH214853 0.252 3.355 0.619 -0.0338 0.5339 0.3049 20077TIP3 H114854 0.285 3.339 0.707 0.0769 0.4792 0.2531 20077TIP3 H214855 0.301 3.295 0.563 -1.3782 -0.7458 0.4380 20078TIP3 OH214856 2.935 2.657 21.348 -0.4441 -0.2840 0.1911 20078TIP3 H114857 2.961 2.726 21.410 -2.6170 -0.8697 1.8720 20078TIP3 H214858 2.888 2.704 21.279 0.8678 0.2233 -0.4045 20079TIP3 OH214859 9.684 6.964 0.616 -0.5510 -0.5083 0.3819 20079TIP3 H114860 9.608 6.936 0.565 0.0043 -0.1488 -0.6813 20079TIP3 H214861 9.759 6.948 0.558 0.0522 0.4156 0.8824 20080TIP3 OH214862 3.303 11.259 1.113 -0.1123 0.3279 -0.1801 20080TIP3 H114863 3.347 11.175 1.119 1.8423 1.0383 -2.4961 20080TIP3 H214864 3.338 11.310 1.186 0.3646 -0.2112 -0.0264 20081TIP3 OH214865 4.561 10.057 1.328 -0.4297 -0.0741 0.2477 20081TIP3 H114866 4.600 10.115 1.263 -2.4603 2.0095 0.7757 20081TIP3 H214867 4.634 10.034 1.386 0.3059 2.7443 0.5528 20082TIP3 OH214868 5.967 9.175 3.345 -0.2214 -0.1118 -0.0771 20082TIP3 H114869 6.048 9.125 3.349 0.5034 1.1088 0.9346 20082TIP3 H214870 5.920 9.150 3.424 -1.3695 -1.6018 -1.1459 20083TIP3 OH214871 7.146 5.397 20.246 -0.1865 -0.5667 0.3878 20083TIP3 H114872 7.211 5.347 20.296 1.5030 2.5864 1.5959 20083TIP3 H214873 7.062 5.355 20.267 1.0942 -2.8103 1.3333 20084TIP3 OH214874 9.041 6.011 21.884 -0.7045 0.4133 -0.2930 20084TIP3 H114875 9.070 6.005 21.975 -2.0083 1.3683 0.2092 20084TIP3 H214876 9.106 6.067 21.842 -1.5702 2.2717 0.7404 20085TIP3 OH214877 10.263 1.338 2.127 0.2598 -0.2135 -0.3248 20085TIP3 H114878 10.335 1.278 2.146 0.0944 -0.3283 -0.0511 20085TIP3 H214879 10.303 1.425 2.130 0.5801 -0.3216 -1.0997 20086TIP3 OH214880 10.429 1.274 20.610 -0.1802 0.1848 -0.4017 20086TIP3 H114881 10.358 1.258 20.548 0.7472 0.5892 -1.6171 20086TIP3 H214882 10.412 1.363 20.643 0.0624 0.5182 -1.1426 20087TIP3 OH214883 3.098 5.644 22.422 0.1004 -0.6355 -0.0175 20087TIP3 H114884 3.108 5.560 22.378 0.0015 0.5500 -2.4559 20087TIP3 H214885 3.151 5.704 22.370 -0.6790 1.0224 1.0301 20088TIP3 OH214886 10.800 9.490 0.868 0.1223 -0.2004 0.3670 20088TIP3 H114887 10.886 9.495 0.912 -0.7095 -1.4342 2.2822 20088TIP3 H214888 10.737 9.516 0.935 -1.0392 0.4667 -0.9402 20089TIP3 OH214889 0.011 8.446 1.066 0.0375 -0.0274 -0.1959 20089TIP3 H114890 0.093 8.483 1.099 0.1247 0.6589 -1.1434 20089TIP3 H214891 -0.054 8.469 1.132 -0.0877 2.5787 -1.1101 20090TIP3 OH214892 0.925 1.485 20.071 -0.4275 -0.3836 -0.0184 20090TIP3 H114893 0.897 1.498 20.161 -1.0852 -0.8754 -0.1441 20090TIP3 H214894 0.877 1.551 20.021 -1.4742 -1.2922 -0.2467 20091TIP3 OH214895 0.570 1.618 1.039 0.7423 0.6006 0.9505 20091TIP3 H114896 0.525 1.606 0.955 -1.0943 0.7003 1.8805 20091TIP3 H214897 0.650 1.566 1.031 0.5199 0.4775 -0.7921 20092TIP3 OH214898 2.244 5.141 0.327 0.0997 0.0018 0.3596 20092TIP3 H114899 2.203 5.165 0.410 0.8785 0.1838 0.6932 20092TIP3 H214900 2.173 5.147 0.263 -0.6619 -0.7648 1.1052 20093TIP3 OH214901 8.580 3.220 1.717 0.1989 -0.6209 0.4557 20093TIP3 H114902 8.539 3.226 1.803 0.5184 0.1079 0.5687 20093TIP3 H214903 8.508 3.209 1.655 -0.0751 -0.5279 0.7627 20094TIP3 OH214904 5.074 1.576 3.001 -0.1720 0.3289 0.0596 20094TIP3 H114905 5.030 1.615 2.926 0.6970 4.1135 1.2888 20094TIP3 H214906 5.006 1.570 3.069 -0.8442 -2.6486 -0.7582 20095TIP3 OH214907 9.087 1.185 0.657 -0.1864 0.0602 -0.3093 20095TIP3 H114908 9.063 1.258 0.714 0.6090 0.6385 -0.6901 20095TIP3 H214909 9.131 1.123 0.715 -1.3624 -0.3774 0.1206 20096TIP3 OH214910 5.230 7.819 21.107 0.1268 0.3109 0.0425 20096TIP3 H114911 5.247 7.865 21.025 0.1480 2.5424 1.2221 20096TIP3 H214912 5.146 7.855 21.137 0.8628 0.7103 1.7371 20097TIP3 OH214913 11.447 9.090 18.918 0.1732 -0.1903 0.4397 20097TIP3 H114914 11.411 9.126 18.837 0.6213 0.8668 0.6934 20097TIP3 H214915 11.478 9.002 18.894 0.1016 0.0299 -0.4703 20098TIP3 OH214916 6.107 9.922 21.141 0.2287 -0.5653 -0.1212 20098TIP3 H114917 6.013 9.915 21.158 -0.2103 4.9084 1.9813 20098TIP3 H214918 6.117 10.003 21.091 3.8725 -0.2598 0.7643 20099TIP3 OH214919 10.175 7.508 22.216 0.0192 -0.5239 0.9025 20099TIP3 H114920 10.251 7.533 22.269 -0.4418 -1.4257 2.0289 20099TIP3 H214921 10.192 7.417 22.191 0.1325 -0.1741 -0.3550 20100TIP3 OH214922 0.521 1.365 1.585 0.8758 0.4718 0.2378 20100TIP3 H114923 0.546 1.438 1.642 -0.6423 0.6977 0.6683 20100TIP3 H214924 0.519 1.402 1.497 -0.7975 1.2304 0.5634 20101TIP3 OH214925 0.347 5.438 20.299 0.8270 0.2025 0.4550 20101TIP3 H114926 0.420 5.439 20.361 0.4442 1.6206 0.9142 20101TIP3 H214927 0.321 5.529 20.290 -0.3961 -0.1886 -0.3007 20102TIP3 OH214928 4.506 5.410 22.028 0.6702 -0.2302 0.6637 20102TIP3 H114929 4.440 5.363 22.079 -0.9251 0.9296 -0.2290 20102TIP3 H214930 4.566 5.446 22.093 -0.0057 -0.6894 1.5611 20103TIP3 OH214931 3.759 4.587 2.196 0.2886 -0.5527 0.1723 20103TIP3 H114932 3.753 4.524 2.267 0.6883 -0.2879 0.4405 20103TIP3 H214933 3.804 4.662 2.233 -2.0995 0.8261 0.5122 20104TIP3 OH214934 0.774 2.813 19.480 0.4671 -0.4510 -0.1395 20104TIP3 H114935 0.694 2.824 19.428 -0.5372 -0.6990 1.3117 20104TIP3 H214936 0.782 2.718 19.491 -0.9210 -0.3628 2.4500 20105TIP3 OH214937 5.428 10.913 2.562 0.3893 -0.0449 0.1131 20105TIP3 H114938 5.492 10.874 2.622 -0.7036 -1.3998 0.4632 20105TIP3 H214939 5.480 10.964 2.500 1.8797 -1.6898 -0.0538 20106TIP3 OH214940 1.616 5.662 1.433 -0.2262 -0.0955 0.0087 20106TIP3 H114941 1.623 5.568 1.447 0.0387 -0.1962 -0.7591 20106TIP3 H214942 1.693 5.685 1.381 -1.9782 -0.0462 -2.7161 20107TIP3 OH214943 1.206 8.552 21.796 0.0217 0.0131 0.4943 20107TIP3 H114944 1.215 8.519 21.707 1.0888 -0.5590 0.7969 20107TIP3 H214945 1.221 8.646 21.788 2.2498 -0.2910 0.3218 20108TIP3 OH214946 6.976 10.861 20.900 0.0044 -0.1971 0.6271 20108TIP3 H114947 6.888 10.838 20.873 0.1708 0.3488 -0.4339 20108TIP3 H214948 7.029 10.783 20.881 0.0710 0.0922 -0.4163 20109TIP3 OH214949 4.067 1.981 22.439 0.3172 0.6183 0.0275 20109TIP3 H114950 4.114 1.898 22.444 0.3607 0.4411 -2.1387 20109TIP3 H214951 3.979 1.957 22.410 0.8029 1.3777 -2.2804 20110TIP3 OH214952 8.949 11.573 2.763 -0.0722 0.2014 0.0203 20110TIP3 H114953 9.002 11.516 2.819 0.4934 0.3670 -0.3416 20110TIP3 H214954 8.892 11.512 2.715 -0.8226 0.0858 1.0377 20111TIP3 OH214955 1.783 10.188 3.647 0.7690 0.7350 0.1099 20111TIP3 H114956 1.725 10.111 3.645 0.7803 0.6977 0.7304 20111TIP3 H214957 1.723 10.263 3.651 0.7595 0.7456 -0.2080 20112TIP3 OH214958 6.939 4.203 21.621 0.4920 0.2676 0.7524 20112TIP3 H114959 7.013 4.207 21.560 -0.2207 0.4678 -0.1138 20112TIP3 H214960 6.911 4.111 21.619 0.8429 0.1411 1.2554 20113TIP3 OH214961 2.476 5.676 19.802 0.0901 -0.1950 0.4673 20113TIP3 H114962 2.408 5.612 19.779 0.7932 -1.0058 0.5891 20113TIP3 H214963 2.441 5.720 19.880 -0.1349 -0.8641 0.7549 20114TIP3 OH214964 10.028 7.953 1.316 -0.0371 -0.3414 -0.0446 20114TIP3 H114965 10.058 8.032 1.272 0.6511 -0.3485 0.4059 20114TIP3 H214966 10.063 7.881 1.264 -1.3851 -0.3788 -0.9572 20115TIP3 OH214967 1.495 1.218 19.934 -0.5597 0.3428 -0.2566 20115TIP3 H114968 1.427 1.186 19.875 0.8900 1.3323 -2.6026 20115TIP3 H214969 1.495 1.312 19.922 -0.3454 0.6214 1.5664 20116TIP3 OH214970 11.022 1.944 1.358 0.8153 -0.0615 0.2839 20116TIP3 H114971 11.037 1.888 1.282 2.4195 0.0240 0.5022 20116TIP3 H214972 11.093 1.922 1.418 0.9069 1.5173 0.7902 20117TIP3 OH214973 7.551 3.203 22.305 0.2287 -0.5668 0.2797 20117TIP3 H114974 7.494 3.128 22.293 0.5603 -0.8389 0.3797 20117TIP3 H214975 7.625 3.169 22.356 -0.2510 0.1322 1.4783 20118TIP3 OH214976 5.880 1.361 2.795 -0.2807 0.0276 0.4341 20118TIP3 H114977 5.852 1.306 2.722 1.0986 -1.4203 0.9587 20118TIP3 H214978 5.801 1.371 2.849 -0.6460 -1.1056 0.1248 20119TIP3 OH214979 1.104 3.527 18.634 -0.2895 0.0468 0.4575 20119TIP3 H114980 1.067 3.614 18.619 2.3598 1.1533 -0.3200 20119TIP3 H214981 1.090 3.480 18.552 -0.4914 0.2615 0.3682 20120TIP3 OH214982 5.377 8.018 19.452 -0.2095 -0.2290 -0.3636 20120TIP3 H114983 5.372 8.112 19.436 1.4533 -0.0651 -0.0599 20120TIP3 H214984 5.295 7.997 19.497 0.1829 1.4162 1.2486 20121TIP3 OH214985 6.880 9.496 2.899 0.1933 0.7574 0.3597 20121TIP3 H114986 6.914 9.411 2.871 0.5887 -0.3807 3.7468 20121TIP3 H214987 6.933 9.560 2.851 1.7317 -0.9257 -0.3262 20122TIP3 OH214988 3.178 4.098 1.297 -0.2654 -0.4451 -0.5438 20122TIP3 H114989 3.261 4.141 1.276 -0.8290 1.5711 0.9974 20122TIP3 H214990 3.111 4.163 1.273 -1.2726 -1.1938 0.1587 20123TIP3 OH214991 5.060 4.359 2.702 0.0327 0.0301 -0.4335 20123TIP3 H114992 4.985 4.305 2.726 0.3534 -1.0000 -1.6674 20123TIP3 H214993 5.064 4.353 2.607 2.5783 -1.1978 -0.3130 20124TIP3 OH214994 8.444 3.176 18.382 -0.4340 0.9037 -0.0217 20124TIP3 H114995 8.517 3.124 18.350 -0.5216 0.7779 -0.0168 20124TIP3 H214996 8.376 3.167 18.314 -0.3140 1.3086 -0.1984 20125TIP3 OH214997 4.542 2.664 21.883 0.5016 0.2205 0.3585 20125TIP3 H114998 4.493 2.702 21.956 0.2274 -2.2428 1.5606 20125TIP3 H214999 4.477 2.614 21.834 1.5229 -2.1932 1.3439 20126TIP3 OH215000 3.274 3.335 1.497 -0.1298 -0.1123 0.2442 20126TIP3 H115001 3.308 3.416 1.459 1.2527 0.2145 2.0580 20126TIP3 H215002 3.347 3.301 1.549 -0.8752 -2.2302 -0.0127 20127TIP3 OH215003 9.715 7.155 20.119 0.1170 -0.4103 -0.0107 20127TIP3 H115004 9.703 7.225 20.184 -1.4843 -1.8545 1.3747 20127TIP3 H215005 9.748 7.081 20.170 0.0944 -1.1923 -1.0953 20128TIP3 OH215006 6.539 2.814 2.171 0.7122 -0.0848 -0.0523 20128TIP3 H115007 6.479 2.746 2.202 -0.5088 1.3579 0.8867 20128TIP3 H215008 6.494 2.854 2.097 0.8038 0.5824 0.2448 20129TIP3 OH215009 0.079 5.405 22.055 0.3690 -0.6656 0.1290 20129TIP3 H115010 0.063 5.326 22.004 0.1738 -0.6373 0.1433 20129TIP3 H215011 0.085 5.475 21.989 -0.8867 -0.4724 0.2014 20130TIP3 OH215012 0.333 1.238 21.061 0.0812 0.1531 -0.3242 20130TIP3 H115013 0.325 1.330 21.034 -1.3577 0.3782 0.7418 20130TIP3 H215014 0.406 1.237 21.122 0.5061 0.4735 -0.8254 20131TIP3 OH215015 7.450 6.212 21.847 -0.1303 0.4277 -0.1984 20131TIP3 H115016 7.529 6.216 21.901 -0.3952 -1.2409 0.3601 20131TIP3 H215017 7.379 6.201 21.910 -0.6968 0.8000 -0.7638 20132TIP3 OH215018 7.011 5.860 22.241 -0.3452 -0.8825 0.0575 20132TIP3 H115019 6.919 5.852 22.268 -0.5358 -2.8950 -0.9353 20132TIP3 H215020 7.009 5.921 22.167 -0.3395 1.7107 2.0711 20133TIP3 OH215021 11.351 2.003 0.522 0.3610 -0.1462 -0.2316 20133TIP3 H115022 11.258 2.021 0.536 1.0389 2.6420 1.6233 20133TIP3 H215023 11.381 2.074 0.466 1.6634 -0.0492 0.5475 20134TIP3 OH215024 9.772 4.478 3.196 0.2731 -0.5070 -0.3430 20134TIP3 H115025 9.690 4.520 3.170 0.3258 0.3642 0.8131 20134TIP3 H215026 9.834 4.501 3.127 0.3411 1.4923 0.3202 20135TIP3 OH215027 1.339 11.544 19.317 0.2517 -0.2697 -0.2910 20135TIP3 H115028 1.357 11.451 19.334 0.3445 0.1011 1.9759 20135TIP3 H215029 1.307 11.578 19.401 -0.6803 1.5530 -1.3245 20136TIP3 OH215030 3.907 2.118 1.113 -0.3994 -0.1311 0.2283 20136TIP3 H115031 3.861 2.165 1.043 0.8287 -0.2830 -0.7077 20136TIP3 H215032 3.846 2.050 1.140 -2.1253 1.7665 1.4467 20137TIP3 OH215033 3.068 0.820 21.823 0.1701 -0.2625 0.0462 20137TIP3 H115034 3.037 0.765 21.750 -0.7825 0.1453 0.1336 20137TIP3 H215035 3.061 0.909 21.790 1.7483 -0.1648 -0.1085 20138TIP3 OH215036 10.739 11.576 1.899 -0.2643 0.5115 0.6599 20138TIP3 H115037 10.777 11.541 1.979 -0.0019 -0.4195 0.1445 20138TIP3 H215038 10.645 11.582 1.918 -0.3313 -0.5337 0.7637 20139TIP3 OH215039 8.244 1.486 3.652 -0.1046 0.3610 0.2425 20139TIP3 H115040 8.306 1.531 3.710 -0.0080 0.0859 0.3541 20139TIP3 H215041 8.159 1.525 3.672 0.1700 1.4561 -0.6132 20140TIP3 OH215042 8.778 0.103 22.501 -0.1849 -0.2199 -0.5133 20140TIP3 H115043 8.740 0.020 22.473 -2.0918 0.3256 0.2584 20140TIP3 H215044 8.716 0.169 22.469 -2.6031 0.4721 4.6462 20141TIP3 OH215045 8.742 8.200 3.894 -0.2735 0.0139 -0.3324 20141TIP3 H115046 8.797 8.277 3.902 0.1553 -0.0155 -2.4508 20141TIP3 H215047 8.657 8.227 3.930 0.8379 0.2549 2.3575 20142TIP3 OH215048 7.626 3.150 1.777 -0.1693 0.4179 -0.4561 20142TIP3 H115049 7.642 3.057 1.793 -0.1524 0.4954 -0.0255 20142TIP3 H215050 7.550 3.151 1.719 -0.3301 0.1419 -0.2522 20143TIP3 OH215051 8.784 7.546 19.321 -0.4411 0.7446 -0.3972 20143TIP3 H115052 8.759 7.636 19.344 -1.0897 0.7846 -1.2136 20143TIP3 H215053 8.828 7.513 19.399 -1.8755 1.1364 0.6197 20144TIP3 OH215054 7.969 1.713 19.800 -0.0575 -0.1094 -0.3379 20144TIP3 H115055 7.924 1.692 19.882 -1.1323 1.9160 -0.3448 20144TIP3 H215056 7.901 1.706 19.733 0.5063 -0.4899 -0.8799 20145TIP3 OH215057 8.892 9.760 2.936 -0.1814 -0.0101 0.2471 20145TIP3 H115058 8.956 9.714 2.991 -0.5799 0.3839 1.0615 20145TIP3 H215059 8.858 9.692 2.878 2.3992 0.1567 -1.6192 20146TIP3 OH215060 6.905 0.566 21.490 0.6202 -0.0558 -0.3072 20146TIP3 H115061 6.840 0.637 21.492 -0.0918 -0.7085 0.1566 20146TIP3 H215062 6.854 0.486 21.501 1.5547 -0.5566 0.5127 20147TIP3 OH215063 6.293 3.011 22.351 0.0719 0.4901 0.9631 20147TIP3 H115064 6.234 2.941 22.324 0.2745 0.2603 1.1106 20147TIP3 H215065 6.321 3.052 22.269 0.1234 0.2589 0.8646 20148TIP3 OH215066 11.019 1.248 0.510 0.1390 0.3073 -0.0526 20148TIP3 H115067 11.072 1.171 0.487 -0.6206 -0.5797 1.0750 20148TIP3 H215068 10.930 1.224 0.486 -0.4494 -0.0659 2.3024 20149TIP3 OH215069 4.476 4.450 0.104 0.4766 0.4619 -0.0539 20149TIP3 H115070 4.472 4.395 0.182 -0.2945 0.2105 -0.2656 20149TIP3 H215071 4.385 4.461 0.077 0.5061 2.6392 0.5348 20150TIP3 OH215072 10.548 5.411 22.342 -0.0165 -0.0122 -0.1436 20150TIP3 H115073 10.527 5.462 22.265 -0.8702 -0.1881 -0.0340 20150TIP3 H215074 10.543 5.473 22.415 0.8761 0.1748 -0.2184 20151TIP3 OH215075 2.669 0.471 21.295 -0.2999 -0.3952 0.1845 20151TIP3 H115076 2.591 0.489 21.242 -0.2254 0.9467 0.5140 20151TIP3 H215077 2.641 0.401 21.354 -1.1320 -0.2135 0.0224 20152TIP3 OH215078 4.005 7.804 0.589 -0.3646 0.3330 -0.1733 20152TIP3 H115079 4.043 7.826 0.674 -0.7305 0.0165 0.0714 20152TIP3 H215080 3.911 7.804 0.603 -0.4941 1.4403 -0.8620 20153TIP3 OH215081 3.659 2.809 1.743 0.1511 -0.1951 -0.4058 20153TIP3 H115082 3.730 2.874 1.741 -1.1432 1.3185 0.6880 20153TIP3 H215083 3.704 2.725 1.737 2.3224 0.5560 2.6916 20154TIP3 OH215084 0.040 4.141 22.125 -0.6361 0.2439 0.2148 20154TIP3 H115085 -0.002 4.060 22.155 -0.4879 0.3629 0.7403 20154TIP3 H215086 0.131 4.116 22.107 -0.9511 -0.0500 -1.0696 20155TIP3 OH215087 7.307 6.104 22.060 0.1049 0.0035 0.0120 20155TIP3 H115088 7.216 6.123 22.038 -0.5148 0.1742 2.4881 20155TIP3 H215089 7.303 6.022 22.109 1.3494 -0.2128 -0.2221 20156TIP3 OH215090 2.229 10.058 0.384 0.1438 0.0785 0.2293 20156TIP3 H115091 2.242 10.140 0.432 -0.0882 0.0100 0.4116 20156TIP3 H215092 2.249 10.081 0.293 -0.6119 0.5193 0.1635 20157TIP3 OH215093 3.730 5.866 22.418 0.1630 -0.1644 -0.0408 20157TIP3 H115094 3.787 5.804 22.464 -0.9483 0.3927 2.2190 20157TIP3 H215095 3.768 5.952 22.436 -1.2840 0.2062 1.4329 20158TIP3 OH215096 1.963 2.877 3.320 -0.1766 -0.3297 0.5930 20158TIP3 H115097 1.977 2.931 3.398 -0.4945 0.8830 -0.1692 20158TIP3 H215098 2.034 2.903 3.260 0.2456 -1.4687 0.5871 20159TIP3 OH215099 11.239 4.658 21.777 -0.4284 -0.4065 -0.6241 20159TIP3 H115100 11.226 4.751 21.760 0.4309 -0.1628 -0.0215 20159TIP3 H215101 11.206 4.614 21.699 1.1212 0.5241 -1.8416 20160TIP3 OH215102 10.352 1.566 18.912 -0.3176 -0.0953 -0.6572 20160TIP3 H115103 10.299 1.615 18.850 0.3952 -0.8860 -1.9396 20160TIP3 H215104 10.421 1.627 18.938 -1.4848 0.7494 0.5963 20161TIP3 OH215105 2.405 2.811 3.041 0.1174 -0.1356 -0.2458 20161TIP3 H115106 2.481 2.854 3.079 0.5408 0.1538 -1.3999 20161TIP3 H215107 2.380 2.745 3.106 0.4104 0.7913 0.8337 20162TIP3 OH215108 8.843 4.823 0.968 0.4614 0.3734 0.1932 20162TIP3 H115109 8.911 4.889 0.959 0.9660 0.0200 1.2695 20162TIP3 H215110 8.868 4.772 1.045 0.4224 -1.4787 -0.9536 20163TIP3 OH215111 2.179 0.462 0.296 -0.1992 -0.5100 -0.5680 20163TIP3 H115112 2.257 0.506 0.330 -0.3714 1.3632 -2.3752 20163TIP3 H215113 2.187 0.372 0.325 2.2059 -0.1709 0.0058 20164TIP3 OH215114 9.787 0.028 0.322 -0.3348 0.1984 0.1349 20164TIP3 H115115 9.866 0.012 0.374 0.0880 0.2710 -0.4793 20164TIP3 H215116 9.751 0.109 0.358 -0.9150 -0.5566 1.3492 20165TIP3 OH215117 10.581 6.168 1.239 0.0023 0.1381 0.3985 20165TIP3 H115118 10.609 6.229 1.171 0.9556 -2.1459 -1.4382 20165TIP3 H215119 10.497 6.135 1.208 -0.9424 1.1068 1.8250 20166TIP3 OH215120 0.965 9.036 0.826 -0.0473 0.4428 -0.1034 20166TIP3 H115121 1.046 8.986 0.826 0.8355 1.8060 1.0666 20166TIP3 H215122 0.897 8.971 0.806 1.0818 -1.1397 0.9559 20167TIP3 OH215123 8.171 1.615 0.366 0.0989 -0.0238 -0.3330 20167TIP3 H115124 8.126 1.531 0.366 1.4716 -0.7906 0.2879 20167TIP3 H215125 8.196 1.630 0.457 1.4037 0.1815 -0.6971 20168TIP3 OH215126 8.739 10.634 1.727 -0.7684 0.5595 0.4297 20168TIP3 H115127 8.700 10.550 1.702 -1.7300 0.5009 1.9707 20168TIP3 H215128 8.679 10.669 1.793 -1.6115 3.5302 -1.7177 20169TIP3 OH215129 9.802 4.407 1.871 0.2767 -0.1107 -0.0947 20169TIP3 H115130 9.878 4.409 1.930 -0.6954 -0.2663 1.2140 20169TIP3 H215131 9.823 4.339 1.807 1.6604 0.5378 -0.3848 20170TIP3 OH215132 1.336 5.823 21.885 -0.0906 0.3678 0.0360 20170TIP3 H115133 1.301 5.912 21.876 0.5235 0.4642 -1.9160 20170TIP3 H215134 1.322 5.801 21.977 -1.0998 2.1234 0.3551 20171TIP3 OH215135 8.122 8.504 21.115 -0.2827 0.1563 0.7738 20171TIP3 H115136 8.111 8.598 21.130 -1.1768 0.0259 1.0109 20171TIP3 H215137 8.214 8.494 21.093 -0.1685 1.0851 0.7788 20172TIP3 OH215138 2.776 3.398 3.033 -0.0823 0.1318 -0.0942 20172TIP3 H115139 2.742 3.485 3.011 -0.3609 0.4345 1.4330 20172TIP3 H215140 2.728 3.372 3.111 -0.5914 -1.7739 -0.9797 20173TIP3 OH215141 8.200 3.318 3.337 -0.1797 0.5137 -0.3435 20173TIP3 H115142 8.108 3.300 3.356 -0.9128 0.2388 -3.4750 20173TIP3 H215143 8.239 3.231 3.321 -0.0361 0.7525 -1.3941 20174TIP3 OH215144 3.590 11.166 19.097 0.2689 0.3841 0.0975 20174TIP3 H115145 3.683 11.144 19.095 0.1594 -0.1180 -1.8517 20174TIP3 H215146 3.570 11.196 19.008 -1.8021 -1.2407 -0.0694 20175TIP3 OH215147 2.733 4.105 2.914 -0.3589 -0.0583 0.3982 20175TIP3 H115148 2.664 4.097 2.848 -1.0012 -1.7428 1.2166 20175TIP3 H215149 2.803 4.047 2.884 0.9441 1.9599 -0.6434 20176TIP3 OH215150 8.885 0.762 2.849 0.6707 -0.2507 0.3010 20176TIP3 H115151 8.852 0.708 2.777 -0.7775 1.7828 -0.6464 20176TIP3 H215152 8.979 0.771 2.831 0.7477 -1.5499 -0.0746 20177TIP3 OH215153 11.361 1.587 0.971 -0.3907 -0.5546 -0.4542 20177TIP3 H115154 11.454 1.576 0.993 -0.5220 -0.3938 0.2279 20177TIP3 H215155 11.319 1.509 1.007 -0.8246 0.4055 1.2761 20178TIP3 OH215156 11.437 3.185 21.451 -0.0389 -1.1110 0.3585 20178TIP3 H115157 11.466 3.097 21.426 0.6586 -0.2988 -1.9160 20178TIP3 H215158 11.362 3.202 21.394 0.1994 -0.0309 0.3556 20179TIP3 OH215159 0.772 7.500 2.043 0.5622 -0.4848 0.5279 20179TIP3 H115160 0.763 7.456 2.127 0.4851 0.5318 1.0689 20179TIP3 H215161 0.693 7.554 2.036 0.8779 -0.0637 0.1114 20180TIP3 OH215162 4.203 2.115 19.812 0.2297 -0.1752 -0.3850 20180TIP3 H115163 4.174 2.162 19.734 1.0188 0.5432 -0.2593 20180TIP3 H215164 4.223 2.183 19.876 -1.1965 -0.7753 0.7588 20181TIP3 OH215165 0.232 6.068 20.438 0.3918 0.4054 0.4892 20181TIP3 H115166 0.311 6.030 20.401 -0.1173 -0.6226 0.4368 20181TIP3 H215167 0.161 6.012 20.408 -0.4893 1.8402 -0.2402 20182TIP3 OH215168 2.171 0.571 3.414 -0.3967 0.2807 0.0628 20182TIP3 H115169 2.200 0.501 3.356 -0.0985 -0.2080 0.7870 20182TIP3 H215170 2.210 0.549 3.499 -0.6217 1.1151 0.3881 20183TIP3 OH215171 3.335 6.283 22.277 -0.3504 0.1818 -0.0224 20183TIP3 H115172 3.356 6.300 22.185 1.4715 -0.1313 0.2904 20183TIP3 H215173 3.392 6.210 22.301 -0.8254 0.2343 1.3548 20184TIP3 OH215174 11.474 4.757 3.232 0.1568 -0.3325 0.2000 20184TIP3 H115175 11.434 4.728 3.314 0.6441 -0.0912 0.5280 20184TIP3 H215176 11.498 4.848 3.249 0.3175 -0.3042 -0.1894 20185TIP3 OH215177 5.510 5.390 20.308 0.3358 -0.0478 -0.1244 20185TIP3 H115178 5.518 5.463 20.370 -0.9764 0.5249 -0.5891 20185TIP3 H215179 5.420 5.361 20.317 0.7635 -1.4415 -0.1700 20186TIP3 OH215180 10.523 1.672 2.818 0.0780 0.0878 -0.3850 20186TIP3 H115181 10.464 1.730 2.770 -0.2521 0.3699 0.3562 20186TIP3 H215182 10.557 1.726 2.889 2.0046 0.2501 -1.3447 20187TIP3 OH215183 5.100 11.480 21.147 0.0389 -0.4009 0.1054 20187TIP3 H115184 5.044 11.527 21.208 1.7622 -0.9429 2.2336 20187TIP3 H215185 5.125 11.545 21.082 -0.7348 0.5720 0.7579 20188TIP3 OH215186 9.139 10.222 22.319 0.2406 0.2796 0.1802 20188TIP3 H115187 9.079 10.282 22.276 0.2212 0.4787 0.4796 20188TIP3 H215188 9.093 10.193 22.398 -0.3621 -1.3024 -0.7082 20189TIP3 OH215189 8.166 2.837 19.805 -0.1610 -0.6931 -0.2904 20189TIP3 H115190 8.182 2.888 19.725 -1.7148 -0.8421 -0.7337 20189TIP3 H215191 8.172 2.900 19.876 -1.5391 0.0588 -0.7877 20190TIP3 OH215192 10.190 7.511 0.341 0.3443 -0.1445 -0.2755 20190TIP3 H115193 10.226 7.497 0.428 0.1819 -0.7123 -0.3014 20190TIP3 H215194 10.096 7.524 0.355 -0.0805 -2.5335 -0.5612 20191TIP3 OH215195 6.532 6.105 19.724 0.3552 -0.5306 0.1272 20191TIP3 H115196 6.538 6.015 19.694 -0.4431 -0.9338 1.1018 20191TIP3 H215197 6.622 6.139 19.719 0.4101 -0.8444 -1.7536 20192TIP3 OH215198 9.483 0.252 2.832 0.8786 0.9369 -0.1048 20192TIP3 H115199 9.504 0.315 2.901 2.0517 0.3174 0.1332 20192TIP3 H215200 9.388 0.246 2.834 0.9111 -0.0777 2.4059 20193TIP3 OH215201 0.692 2.559 0.076 1.0569 -0.3569 0.5764 20193TIP3 H115202 0.747 2.586 0.149 0.4854 2.0269 0.2007 20193TIP3 H215203 0.617 2.618 0.079 2.0427 1.4200 -3.1902 20194TIP3 OH215204 2.499 7.054 1.081 -0.1108 0.1234 -0.4699 20194TIP3 H115205 2.481 6.967 1.045 -1.4585 0.2725 -0.2448 20194TIP3 H215206 2.433 7.110 1.040 0.6418 1.0148 -0.4942 20195TIP3 OH215207 3.442 1.818 1.723 -0.4622 0.0288 -0.1474 20195TIP3 H115208 3.478 1.730 1.722 1.6413 0.7984 1.0063 20195TIP3 H215209 3.366 1.814 1.665 -2.0472 -3.1605 1.8703 20196TIP3 OH215210 8.143 3.285 20.614 0.9627 0.4085 -0.0944 20196TIP3 H115211 8.083 3.266 20.542 2.3003 -1.7632 -0.7264 20196TIP3 H215212 8.104 3.360 20.659 -1.8794 -0.5251 -0.8068 20197TIP3 OH215213 5.092 1.630 21.262 -0.7691 -0.2580 -0.3203 20197TIP3 H115214 5.113 1.702 21.321 1.8627 -0.6732 -0.6020 20197TIP3 H215215 5.064 1.672 21.181 -0.6955 0.4199 -0.0027 20198TIP3 OH215216 9.041 0.780 20.896 -0.3248 -0.1683 0.4498 20198TIP3 H115217 9.005 0.715 20.836 1.6653 -0.8289 -0.1247 20198TIP3 H215218 9.018 0.748 20.983 1.0638 -2.0159 0.2041 20199TIP3 OH215219 6.724 6.364 3.298 -0.5403 -0.3467 -0.0119 20199TIP3 H115220 6.676 6.332 3.221 0.1751 0.9965 -1.0576 20199TIP3 H215221 6.687 6.451 3.314 -0.3831 -0.4497 0.9062 20200TIP3 OH215222 2.409 8.116 20.345 -0.3263 -0.0329 -0.0672 20200TIP3 H115223 2.448 8.060 20.278 1.1636 -0.4887 1.1216 20200TIP3 H215224 2.317 8.090 20.348 -0.3460 -0.2085 -1.7042 20201TIP3 OH215225 11.097 4.295 0.051 -0.1068 0.1416 0.0253 20201TIP3 H115226 11.095 4.288 -0.045 0.6368 -1.5551 0.0949 20201TIP3 H215227 11.070 4.208 0.082 -1.0973 0.8916 1.3869 20202TIP3 OH215228 2.394 2.779 19.425 -0.4475 0.6167 0.1076 20202TIP3 H115229 2.349 2.808 19.346 -1.0565 0.3899 0.3609 20202TIP3 H215230 2.336 2.712 19.461 0.3239 -0.0191 0.1926 20203TIP3 OH215231 8.588 1.219 2.384 -0.4933 -0.0247 -0.0116 20203TIP3 H115232 8.623 1.201 2.471 0.6548 -0.2083 -0.4935 20203TIP3 H215233 8.570 1.313 2.384 -1.1438 -0.1434 0.6429 20204TIP3 OH215234 7.296 3.287 3.739 0.1760 -1.0123 -0.2787 20204TIP3 H115235 7.318 3.216 3.678 -0.7836 -1.4027 -0.1849 20204TIP3 H215236 7.242 3.347 3.687 -1.3888 -1.7880 0.4023 20205TIP3 OH215237 5.563 9.351 19.438 -0.1942 0.7868 0.0397 20205TIP3 H115238 5.627 9.296 19.484 -1.8146 0.6618 2.3294 20205TIP3 H215239 5.521 9.292 19.376 0.0198 0.1716 0.4715 20206TIP3 OH215240 2.682 0.530 20.624 0.1762 0.5494 -0.2335 20206TIP3 H115241 2.758 0.584 20.646 0.2029 0.6334 -0.5254 20206TIP3 H215242 2.674 0.469 20.697 -0.4639 1.5963 0.6050 20207TIP3 OH215243 9.982 1.914 19.799 -0.0187 0.6410 -0.1054 20207TIP3 H115244 9.909 1.967 19.769 0.3036 0.0269 -2.0872 20207TIP3 H215245 10.032 1.893 19.720 1.7587 0.2137 1.0509 20208TIP3 OH215246 8.648 9.115 20.685 -0.4136 0.0116 -0.2152 20208TIP3 H115247 8.692 9.179 20.742 -2.0023 0.4761 0.5281 20208TIP3 H215248 8.636 9.161 20.602 1.7503 -0.6096 -0.9578 20209TIP3 OH215249 6.923 7.420 22.172 0.6907 0.1244 -0.3334 20209TIP3 H115250 6.932 7.389 22.262 2.5897 -2.6402 -1.3075 20209TIP3 H215251 7.013 7.422 22.138 0.1296 2.0811 -1.9165 20210TIP3 OH215252 3.943 9.814 3.151 -0.0924 0.5861 0.1432 20210TIP3 H115253 3.942 9.719 3.145 -0.5950 0.6328 -0.6585 20210TIP3 H215254 4.034 9.838 3.138 -0.2859 0.3298 -1.9279 20211TIP3 OH215255 0.964 11.148 20.029 0.0446 -0.2273 -0.2210 20211TIP3 H115256 0.882 11.101 20.040 0.0582 -0.3706 -0.7092 20211TIP3 H215257 0.962 11.180 19.939 0.8164 -0.8136 -0.4598 20212TIP3 OH215258 11.288 5.964 2.136 -0.4746 0.4080 -0.1540 20212TIP3 H115259 11.327 5.995 2.055 2.9693 -0.1400 1.1230 20212TIP3 H215260 11.263 5.873 2.118 -0.9656 0.6840 -0.9174 20213TIP3 OH215261 0.852 1.230 19.404 -0.3021 0.3654 -0.1879 20213TIP3 H115262 0.876 1.173 19.477 -0.3899 0.8273 0.2053 20213TIP3 H215263 0.759 1.248 19.418 -0.0320 1.4521 0.2747 20214TIP3 OH215264 2.108 4.785 2.893 0.8276 0.2699 0.5796 20214TIP3 H115265 2.026 4.736 2.884 0.7223 0.2740 1.4081 20214TIP3 H215266 2.103 4.853 2.826 0.4046 -0.0670 0.2599 20215TIP3 OH215267 5.260 1.204 1.559 -0.1104 -0.0121 -0.2895 20215TIP3 H115268 5.298 1.250 1.634 -0.5600 -0.2310 0.0751 20215TIP3 H215269 5.228 1.122 1.595 -0.2929 -0.1354 -0.7324 20216TIP3 OH215270 3.763 10.625 21.246 0.3079 -0.1833 0.3952 20216TIP3 H115271 3.688 10.682 21.261 0.4991 0.3083 -0.4830 20216TIP3 H215272 3.738 10.542 21.288 -0.3239 0.2633 0.9355 20217TIP3 OH215273 8.410 6.058 2.715 -0.5129 0.3093 0.4521 20217TIP3 H115274 8.479 6.042 2.650 0.8625 0.5283 1.8080 20217TIP3 H215275 8.385 6.149 2.702 0.8499 0.8190 1.1940 20218TIP3 OH215276 8.893 1.666 1.571 0.3880 -0.1353 0.2887 20218TIP3 H115277 8.927 1.593 1.519 0.7243 0.2824 -0.0885 20218TIP3 H215278 8.943 1.742 1.541 -1.6677 0.7528 -1.1412 20219TIP3 OH215279 0.072 1.378 20.504 0.5509 0.1567 0.2880 20219TIP3 H115280 0.019 1.440 20.556 -0.1262 -1.2749 1.3960 20219TIP3 H215281 0.061 1.407 20.414 -0.1499 1.3476 0.7251 20220TIP3 OH215282 4.335 4.392 0.796 -0.9277 0.5397 -0.5513 20220TIP3 H115283 4.315 4.486 0.797 -0.2838 0.6948 -1.2223 20220TIP3 H215284 4.402 4.383 0.728 0.1051 -0.1779 0.5242 20221TIP3 OH215285 9.358 8.729 2.287 -0.3469 0.0436 -0.1122 20221TIP3 H115286 9.421 8.660 2.266 0.2412 0.1911 1.1086 20221TIP3 H215287 9.408 8.794 2.336 -0.9284 1.2967 -1.1313 20222TIP3 OH215288 9.402 0.110 22.414 0.3056 -0.5210 0.2213 20222TIP3 H115289 9.348 0.050 22.363 -0.9787 0.2185 0.6467 20222TIP3 H215290 9.472 0.136 22.354 -0.7483 -0.2333 -0.9417 20223TIP3 OH215291 5.283 7.956 21.363 0.5850 0.1603 0.2209 20223TIP3 H115292 5.267 7.924 21.275 1.7199 2.0161 -0.7392 20223TIP3 H215293 5.242 7.892 21.421 0.5954 -1.5818 -1.6111 20224TIP3 OH215294 0.998 6.275 3.615 0.2937 -0.5233 -0.6561 20224TIP3 H115295 0.912 6.313 3.594 0.5035 0.9048 0.9216 20224TIP3 H215296 0.978 6.186 3.641 -0.5139 -0.7236 -1.8318 20225TIP3 OH215297 4.469 4.557 20.436 0.7002 -0.4482 0.6859 20225TIP3 H115298 4.376 4.573 20.424 0.5751 -0.3781 1.6931 20225TIP3 H215299 4.510 4.598 20.360 0.0222 0.7838 0.9570 20226TIP3 OH215300 10.938 3.491 0.945 -0.3241 0.2260 0.2283 20226TIP3 H115301 10.899 3.532 1.022 -2.6011 -1.0872 -0.1573 20226TIP3 H215302 10.868 3.491 0.880 0.2343 -2.3403 -0.4703 20227TIP3 OH215303 3.583 5.466 2.328 0.2632 -0.3207 0.7277 20227TIP3 H115304 3.535 5.473 2.410 -0.3957 0.3187 0.2947 20227TIP3 H215305 3.659 5.522 2.339 0.1997 -0.2728 0.9150 20228TIP3 OH215306 2.625 9.703 3.223 0.2421 -0.2386 -0.0863 20228TIP3 H115307 2.537 9.672 3.245 0.7446 -2.0884 -0.5061 20228TIP3 H215308 2.658 9.639 3.160 1.8922 0.4231 0.0558 20229TIP3 OH215309 10.140 3.236 22.141 -0.3262 -0.1088 -0.2681 20229TIP3 H115310 10.115 3.288 22.217 1.0502 0.8401 -0.4231 20229TIP3 H215311 10.163 3.150 22.178 0.0416 0.2468 0.3510 20230TIP3 OH215312 11.406 11.513 0.469 0.1790 0.0183 -0.0781 20230TIP3 H115313 11.385 11.498 0.377 2.6924 -0.4481 -0.6437 20230TIP3 H215314 11.441 11.602 0.471 -3.0643 1.4237 1.1169 20231TIP3 OH215315 2.867 10.919 18.755 0.0131 0.3214 0.1275 20231TIP3 H115316 2.937 10.880 18.807 0.2145 0.7428 0.1734 20231TIP3 H215317 2.911 10.976 18.692 -0.2026 -0.4608 -0.7668 20232TIP3 OH215318 1.557 3.174 20.673 -0.1422 -0.5201 0.5528 20232TIP3 H115319 1.631 3.174 20.612 -0.3500 -2.3581 0.2593 20232TIP3 H215320 1.531 3.266 20.679 0.9768 -0.0892 -0.7920 20233TIP3 OH215321 0.782 1.747 21.306 -0.1413 -0.3115 -0.3073 20233TIP3 H115322 0.797 1.686 21.234 -0.9721 0.7444 -1.4084 20233TIP3 H215323 0.687 1.758 21.310 -0.0038 1.1671 -0.3895 20234TIP3 OH215324 3.145 5.116 19.855 -0.3332 -0.1696 0.7261 20234TIP3 H115325 3.090 5.169 19.913 1.8858 0.6802 2.1781 20234TIP3 H215326 3.229 5.109 19.901 1.1351 -0.5530 -1.8188 20235TIP3 OH215327 10.666 8.202 3.040 -0.3640 -0.4596 -0.5388 20235TIP3 H115328 10.654 8.158 2.955 -0.9809 -0.2372 -0.5728 20235TIP3 H215329 10.589 8.177 3.091 -1.7275 2.0801 -1.2190 20236TIP3 OH215330 6.584 1.163 0.310 -0.3477 -0.5506 0.4279 20236TIP3 H115331 6.625 1.241 0.347 2.0231 -0.5861 -1.7910 20236TIP3 H215332 6.654 1.121 0.260 -2.8996 -1.0181 -3.1285 20237TIP3 OH215333 4.164 11.146 20.206 -0.0728 0.4764 -0.1340 20237TIP3 H115334 4.254 11.162 20.177 0.4748 -1.9673 -0.0214 20237TIP3 H215335 4.109 11.183 20.136 1.1272 -0.9155 -1.8873 20238TIP3 OH215336 8.248 2.156 19.038 -0.1314 0.0969 0.5126 20238TIP3 H115337 8.179 2.223 19.033 -1.8049 -1.6105 -0.9545 20238TIP3 H215338 8.258 2.125 18.947 2.4332 0.0900 0.7270 20239TIP3 OH215339 7.039 9.115 19.468 0.4833 0.4615 0.1933 20239TIP3 H115340 6.999 9.192 19.508 -0.1520 -0.0511 0.5507 20239TIP3 H215341 7.070 9.146 19.383 0.1908 1.0971 0.3113 20240TIP3 OH215342 3.879 5.333 20.517 0.6486 -0.8100 0.5053 20240TIP3 H115343 3.969 5.323 20.484 0.8318 -2.3248 1.3625 20240TIP3 H215344 3.882 5.414 20.568 1.4383 -0.6597 0.2439 20241TIP3 OH215345 10.049 1.540 0.999 0.3315 0.3270 -0.3725 20241TIP3 H115346 9.982 1.607 1.015 1.7095 1.6916 -0.0730 20241TIP3 H215347 10.065 1.502 1.085 0.0080 0.0467 -0.4328 20242TIP3 OH215348 9.493 4.136 2.933 0.7916 0.4478 -0.4238 20242TIP3 H115349 9.525 4.161 2.846 1.4857 0.5770 -0.1405 20242TIP3 H215350 9.424 4.072 2.916 0.9144 0.4824 -1.0730 20243TIP3 OH215351 1.347 4.865 3.707 0.4007 0.0605 0.1560 20243TIP3 H115352 1.405 4.938 3.728 -2.6260 2.1382 1.9187 20243TIP3 H215353 1.301 4.893 3.627 -0.5731 -0.0105 0.6784 20244TIP3 OH215354 10.483 9.331 19.829 0.0194 1.0704 -0.3084 20244TIP3 H115355 10.495 9.423 19.851 -1.1337 1.0638 0.4597 20244TIP3 H215356 10.389 9.320 19.819 0.1658 0.0541 -0.7866 20245TIP3 OH215357 8.971 8.372 1.040 0.5777 0.8024 -0.1876 20245TIP3 H115358 8.910 8.300 1.052 -1.5314 2.3762 -0.9557 20245TIP3 H215359 9.056 8.330 1.027 -0.2719 -1.4514 1.0962 20246TIP3 OH215360 2.972 10.317 20.967 -1.0432 -0.6311 -0.1807 20246TIP3 H115361 2.955 10.290 20.876 1.3349 0.5309 -1.0767 20246TIP3 H215362 3.067 10.309 20.976 -0.9726 1.2766 1.5076 20247TIP3 OH215363 4.426 1.561 2.069 -0.1108 0.2552 -0.1164 20247TIP3 H115364 4.445 1.472 2.099 -0.9859 0.2186 0.3473 20247TIP3 H215365 4.503 1.612 2.095 0.6681 -0.4751 -0.9269 20248TIP3 OH215366 2.810 3.134 2.935 -0.1780 0.9110 0.3624 20248TIP3 H115367 2.765 3.151 2.852 2.5764 0.9706 -1.2588 20248TIP3 H215368 2.829 3.220 2.970 2.1878 1.1004 -1.1234 20249TIP3 OH215369 1.769 11.195 2.637 -0.5491 0.0127 0.0274 20249TIP3 H115370 1.791 11.165 2.726 -0.6121 -0.2413 -0.0425 20249TIP3 H215371 1.817 11.278 2.628 1.3575 -1.0827 -0.5405 20250TIP3 OH215372 8.209 3.124 21.503 -1.0801 -0.2247 -0.3658 20250TIP3 H115373 8.283 3.163 21.550 -0.3801 -2.1484 0.2172 20250TIP3 H215374 8.146 3.103 21.572 -2.1668 1.2580 -0.8432 20251TIP3 OH215375 8.576 9.977 2.049 0.5497 0.0901 -0.0827 20251TIP3 H115376 8.616 10.059 2.077 -0.8893 0.8931 -0.3213 20251TIP3 H215377 8.511 9.958 2.117 -0.7375 0.3777 -1.2098 20252TIP3 OH215378 7.582 7.854 19.121 0.6997 0.3480 0.4557 20252TIP3 H115379 7.561 7.929 19.066 -0.5890 -0.2118 0.1407 20252TIP3 H215380 7.547 7.878 19.208 0.9829 0.4330 0.5457 20253TIP3 OH215381 2.730 4.375 1.631 0.0240 -0.5681 -0.8515 20253TIP3 H115382 2.675 4.318 1.685 -2.4030 0.1487 -2.4035 20253TIP3 H215383 2.712 4.463 1.663 0.6362 -0.3462 -1.1013 20254TIP3 OH215384 4.882 9.390 21.916 0.4543 -0.3170 -0.5954 20254TIP3 H115385 4.822 9.457 21.948 0.7021 -0.9948 1.4129 20254TIP3 H215386 4.959 9.439 21.886 1.1021 0.3371 1.8871 20255TIP3 OH215387 9.965 9.448 2.372 -0.0867 0.0905 -0.6656 20255TIP3 H115388 9.873 9.464 2.351 -0.2212 -1.0319 -1.0003 20255TIP3 H215389 9.998 9.397 2.298 -0.0558 -2.2470 0.8330 20256TIP3 OH215390 4.071 4.608 19.668 0.3389 0.7666 0.2486 20256TIP3 H115391 4.144 4.669 19.675 -0.4560 1.6037 1.7712 20256TIP3 H215392 4.012 4.648 19.604 0.4418 0.9500 0.2662 20257TIP3 OH215393 10.387 7.595 3.131 -0.0707 -0.7465 -0.3335 20257TIP3 H115394 10.353 7.632 3.049 0.0721 1.7691 0.6538 20257TIP3 H215395 10.482 7.593 3.119 -0.0833 -0.8730 -0.4120 20258TIP3 OH215396 0.130 11.472 19.522 0.0578 0.3323 -0.3099 20258TIP3 H115397 0.059 11.500 19.580 0.6998 -2.3380 2.0463 20258TIP3 H215398 0.209 11.485 19.575 1.0024 0.3627 -1.6948 20259TIP3 OH215399 4.915 10.740 19.608 -0.1661 0.4127 0.2898 20259TIP3 H115400 4.964 10.818 19.636 0.4978 0.8170 -1.8287 20259TIP3 H215401 4.825 10.771 19.598 0.2971 1.2461 -1.6340 20260TIP3 OH215402 10.260 9.423 20.581 -0.2183 0.2501 -0.1082 20260TIP3 H115403 10.212 9.467 20.651 0.0359 0.0094 0.2193 20260TIP3 H215404 10.294 9.343 20.621 3.6188 2.0875 0.7963 20261TIP3 OH215405 7.736 5.699 2.340 0.3029 -0.2184 0.1694 20261TIP3 H115406 7.741 5.761 2.412 -0.1439 -1.1739 1.0465 20261TIP3 H215407 7.762 5.615 2.378 -0.0529 -0.7659 -0.7485 20262TIP3 OH215408 2.586 7.495 20.080 0.4282 0.1319 0.0096 20262TIP3 H115409 2.648 7.452 20.022 1.6995 0.8448 0.8029 20262TIP3 H215410 2.582 7.438 20.157 0.6643 0.4586 0.2661 20263TIP3 OH215411 3.944 3.130 2.726 0.3215 -0.1851 0.1104 20263TIP3 H115412 4.016 3.071 2.747 0.0386 -0.9751 -1.0676 20263TIP3 H215413 3.876 3.109 2.790 1.0144 0.4100 1.0864 20264TIP3 OH215414 9.067 9.620 0.165 -0.2106 -0.6457 0.1582 20264TIP3 H115415 9.103 9.554 0.226 1.8483 0.8677 0.6940 20264TIP3 H215416 9.142 9.675 0.143 -1.8947 1.6894 -0.0761 20265TIP3 OH215417 11.268 4.899 1.262 -0.2613 0.0829 0.1266 20265TIP3 H115418 11.349 4.882 1.213 -0.3695 -1.6098 0.4778 20265TIP3 H215419 11.222 4.964 1.209 0.4728 -0.3275 -1.0672 20266TIP3 OH215420 10.211 1.053 3.069 -0.0292 -0.7721 -0.2996 20266TIP3 H115421 10.163 0.988 3.121 -2.0126 0.9418 0.1462 20266TIP3 H215422 10.159 1.133 3.077 1.4829 0.4733 -2.1085 20267TIP3 OH215423 1.658 5.101 22.430 0.2898 0.3344 -0.1760 20267TIP3 H115424 1.622 5.178 22.386 -0.0393 -0.6693 -1.7498 20267TIP3 H215425 1.586 5.038 22.430 0.8215 -0.2852 0.3125 20268TIP3 OH215426 10.837 2.344 20.780 -0.4571 -0.0133 0.5279 20268TIP3 H115427 10.778 2.364 20.708 -0.1121 0.2502 0.3144 20268TIP3 H215428 10.866 2.254 20.762 -1.6892 -0.5832 1.2715 20269TIP3 OH215429 9.552 6.148 20.907 0.2600 0.0307 0.5026 20269TIP3 H115430 9.583 6.129 20.819 -0.2885 1.1052 0.0607 20269TIP3 H215431 9.632 6.155 20.959 0.5956 -0.4561 0.0607 20270TIP3 OH215432 1.392 3.717 0.504 -0.1432 0.2455 -0.2728 20270TIP3 H115433 1.407 3.681 0.592 0.6073 1.0028 -0.0640 20270TIP3 H215434 1.328 3.659 0.464 -2.6568 1.4061 1.7829 20271TIP3 OH215435 5.470 9.988 22.212 -0.0105 -0.1920 1.0316 20271TIP3 H115436 5.513 10.046 22.149 -1.1789 0.4139 0.7537 20271TIP3 H215437 5.519 9.999 22.293 0.6645 0.0936 0.5902 20272TIP3 OH215438 9.774 10.463 19.592 -0.0373 1.0399 0.1655 20272TIP3 H115439 9.750 10.518 19.666 -0.6224 -0.5538 1.2292 20272TIP3 H215440 9.858 10.423 19.618 0.1062 1.0153 -0.3331 20273TIP3 OH215441 0.746 2.063 18.939 0.1886 -0.6594 -0.0352 20273TIP3 H115442 0.724 1.994 19.001 1.0793 0.0312 1.1021 20273TIP3 H215443 0.690 2.137 18.964 1.0443 -0.1430 0.4601 20274TIP3 OH215444 9.426 1.442 21.395 0.0444 0.3676 0.2274 20274TIP3 H115445 9.432 1.517 21.337 1.8074 0.2758 0.2472 20274TIP3 H215446 9.449 1.367 21.341 0.4770 0.1290 0.7291 20275TIP3 OH215447 5.101 8.901 0.140 -0.5484 0.3080 -0.3711 20275TIP3 H115448 5.115 8.883 0.233 -2.3663 -0.8204 -0.2676 20275TIP3 H215449 5.161 8.842 0.094 1.2336 1.7218 0.0532 20276TIP3 OH215450 2.709 8.820 3.443 -0.2140 0.0919 -0.2878 20276TIP3 H115451 2.740 8.885 3.379 1.3122 1.5184 1.7339 20276TIP3 H215452 2.783 8.761 3.454 -0.3605 0.0163 0.3239 20277TIP3 OH215453 9.612 1.638 2.943 -0.4457 -0.5303 -0.1723 20277TIP3 H115454 9.662 1.643 3.024 -1.5382 -1.2175 0.5554 20277TIP3 H215455 9.574 1.726 2.932 0.8940 0.0158 -0.7565 20278TIP3 OH215456 0.056 5.041 21.120 0.0224 -0.7110 0.0753 20278TIP3 H115457 0.012 5.125 21.135 0.2822 -0.5604 0.0096 20278TIP3 H215458 -0.013 4.976 21.125 -0.0467 -0.5844 1.0531 20279TIP3 OH215459 3.391 6.553 2.363 0.3260 -0.2643 -0.1962 20279TIP3 H115460 3.396 6.507 2.278 -1.3130 0.1455 -0.5455 20279TIP3 H215461 3.396 6.483 2.428 -0.7953 -0.8367 -0.6977 20280TIP3 OH215462 3.851 3.237 22.415 -0.0811 -0.5384 0.4736 20280TIP3 H115463 3.931 3.206 22.372 0.4301 1.1747 0.1436 20280TIP3 H215464 3.875 3.320 22.455 -1.6344 -0.1315 0.6396 20281TIP3 OH215465 1.223 8.887 20.034 -0.3902 0.0501 -0.1250 20281TIP3 H115466 1.202 8.799 20.066 -1.0512 1.0424 2.4607 20281TIP3 H215467 1.318 8.895 20.044 0.0086 -1.0356 -2.4184 20282TIP3 OH215468 3.421 3.099 0.808 -0.1550 -0.5372 0.0018 20282TIP3 H115469 3.345 3.147 0.774 -0.5922 -1.5132 -0.4444 20282TIP3 H215470 3.450 3.150 0.884 -0.2901 0.6893 -0.7430 20283TIP3 OH215471 0.376 10.307 1.221 0.0241 -0.3583 0.3265 20283TIP3 H115472 0.366 10.402 1.219 -1.8500 -0.5293 0.3220 20283TIP3 H215473 0.427 10.291 1.301 1.1114 0.6770 -0.1273 20284TIP3 OH215474 8.125 5.970 2.161 -0.8923 -0.3638 -0.3436 20284TIP3 H115475 8.055 5.955 2.096 -1.1173 1.3500 -0.5459 20284TIP3 H215476 8.139 6.064 2.159 -1.7528 -0.0477 2.9736 20285TIP3 OH215477 6.346 9.243 0.971 0.1902 0.0503 0.4879 20285TIP3 H115478 6.410 9.247 0.900 0.5016 -0.1506 0.7519 20285TIP3 H215479 6.280 9.309 0.948 -0.3283 -0.7988 -0.5737 20286TIP3 OH215480 4.516 4.586 3.570 -0.0919 0.3191 0.3651 20286TIP3 H115481 4.570 4.659 3.542 0.9009 -0.0427 1.2496 20286TIP3 H215482 4.575 4.532 3.624 -0.8218 -1.0591 -0.1510 20287TIP3 OH215483 11.198 1.929 21.646 0.1607 -0.2298 0.0757 20287TIP3 H115484 11.247 1.977 21.713 1.5648 -2.0828 0.4612 20287TIP3 H215485 11.135 1.876 21.696 0.0931 -0.4060 -0.1931 20288TIP3 OH215486 3.957 7.625 2.238 -0.3707 0.0102 0.5583 20288TIP3 H115487 4.031 7.646 2.181 0.1168 -0.7328 0.8952 20288TIP3 H215488 3.916 7.709 2.257 0.8238 0.5267 0.9461 20289TIP3 OH215489 4.511 7.322 3.029 0.5326 0.4047 0.3923 20289TIP3 H115490 4.518 7.398 2.972 1.2395 1.8121 2.2517 20289TIP3 H215491 4.420 7.294 3.021 -0.1211 2.3088 0.6917 20290TIP3 OH215492 2.905 11.325 19.969 -0.2121 -0.0785 -0.0751 20290TIP3 H115493 2.963 11.250 19.956 0.3599 0.1219 1.2241 20290TIP3 H215494 2.892 11.331 20.063 0.6180 2.0768 -0.0299 20291TIP3 OH215495 0.754 0.956 22.055 0.2151 0.3202 -0.2284 20291TIP3 H115496 0.826 0.940 22.117 -0.6191 1.7695 1.1699 20291TIP3 H215497 0.718 0.869 22.039 0.7785 -0.1559 0.9267 20292TIP3 OH215498 3.694 11.439 2.751 -0.3902 -0.3628 -0.2264 20292TIP3 H115499 3.711 11.357 2.704 -0.6954 -0.4155 -0.2430 20292TIP3 H215500 3.781 11.471 2.775 0.1035 1.3893 -3.6952 20293TIP3 OH215501 11.092 7.179 1.643 -0.0192 -0.1354 -0.1007 20293TIP3 H115502 11.016 7.147 1.691 0.2564 -0.1556 0.3297 20293TIP3 H215503 11.154 7.106 1.644 -0.8660 -0.9789 -2.4678 20294TIP3 OH215504 6.014 6.696 21.966 0.6691 0.2795 -0.0014 20294TIP3 H115505 5.938 6.666 21.917 1.4692 -0.8667 -0.5909 20294TIP3 H215506 6.060 6.616 21.991 1.4904 0.9294 0.6518 20295TIP3 OH215507 9.426 9.605 19.952 -0.5297 0.5045 -0.5822 20295TIP3 H115508 9.355 9.541 19.960 0.1675 -0.3546 -1.0790 20295TIP3 H215509 9.404 9.673 20.015 -2.4445 0.8792 -1.5612 20296TIP3 OH215510 4.487 1.718 0.212 0.6210 0.1564 -0.1354 20296TIP3 H115511 4.508 1.798 0.164 0.5988 -0.2265 -0.7915 20296TIP3 H215512 4.528 1.731 0.298 2.6373 -0.0840 -1.0002 20297TIP3 OH215513 8.185 6.405 21.758 -0.5977 0.5441 0.3718 20297TIP3 H115514 8.218 6.385 21.846 -0.7598 2.0642 0.8151 20297TIP3 H215515 8.244 6.359 21.699 0.1563 0.3373 1.2558 20298TIP3 OH215516 4.752 2.107 2.564 -0.0518 -0.3916 -0.4708 20298TIP3 H115517 4.794 2.188 2.591 -1.9048 0.4685 -0.0341 20298TIP3 H215518 4.740 2.116 2.469 -1.0202 0.2377 -0.2973 20299TIP3 OH215519 4.142 6.464 22.053 -0.0312 0.3599 0.2353 20299TIP3 H115520 4.188 6.472 21.969 0.3852 0.8760 0.5015 20299TIP3 H215521 4.079 6.537 22.052 -1.0076 -0.4709 -0.2200 20300TIP3 OH215522 1.500 1.067 20.511 -0.3203 -0.0186 -0.1778 20300TIP3 H115523 1.481 1.123 20.586 -1.7457 -0.0561 -0.4806 20300TIP3 H215524 1.539 1.126 20.446 -0.5852 0.3538 -0.0023 20301TIP3 OH215525 8.606 3.958 3.068 -0.8675 0.2413 0.3598 20301TIP3 H115526 8.626 4.042 3.111 -0.3867 -0.0279 0.6682 20301TIP3 H215527 8.550 3.912 3.131 0.2770 -0.3776 0.9535 20302TIP3 OH215528 11.377 0.197 0.309 -0.3878 0.2863 0.1126 20302TIP3 H115529 11.297 0.229 0.351 -0.5107 0.5731 -0.3303 20302TIP3 H215530 11.442 0.196 0.379 -0.5627 0.8530 0.2848 20303TIP3 OH215531 3.011 6.407 22.004 0.2373 -0.1633 -0.8886 20303TIP3 H115532 3.005 6.336 21.940 -0.5308 -2.2725 1.3380 20303TIP3 H215533 2.920 6.435 22.017 0.3488 -0.0021 -0.4530 20304TIP3 OH215534 4.162 11.282 1.981 0.3172 -0.1928 0.3841 20304TIP3 H115535 4.215 11.354 2.015 0.0520 0.2825 -0.1887 20304TIP3 H215536 4.101 11.262 2.052 -0.3567 0.9145 0.1398 20305TIP3 OH215537 11.056 5.937 18.727 0.0524 -0.1373 0.5180 20305TIP3 H115538 11.014 5.908 18.646 1.5106 1.4903 -0.9153 20305TIP3 H215539 11.123 5.870 18.744 -0.9820 -1.0645 1.0317 20306TIP3 OH215540 7.916 8.906 21.430 0.0044 0.2502 -0.0211 20306TIP3 H115541 7.863 8.869 21.360 -0.6238 1.2802 -0.1191 20306TIP3 H215542 7.856 8.913 21.505 0.3697 0.1845 0.2834 20307TIP3 OH215543 5.748 7.652 18.595 0.0022 0.5126 -0.0081 20307TIP3 H115544 5.766 7.745 18.583 0.6072 0.5632 1.1771 20307TIP3 H215545 5.771 7.634 18.686 -0.9762 -0.5974 0.0562 20308TIP3 OH215546 0.657 3.985 3.469 0.3082 -0.1881 0.4108 20308TIP3 H115547 0.592 3.915 3.480 1.0238 -0.7600 1.0788 20308TIP3 H215548 0.710 3.956 3.395 0.3569 -0.1527 0.4324 20309TIP3 OH215549 5.078 7.024 22.423 -0.1481 -0.3016 0.1795 20309TIP3 H115550 5.133 6.952 22.455 -0.3241 -0.4560 0.1292 20309TIP3 H215551 5.071 7.010 22.329 0.8478 0.4714 -0.0393 20310TIP3 OH215552 0.664 2.561 1.760 -0.4919 0.1343 0.0491 20310TIP3 H115553 0.684 2.603 1.844 0.4567 -0.7322 0.2803 20310TIP3 H215554 0.746 2.519 1.735 -1.1105 -0.6326 -0.7121 20311TIP3 OH215555 4.319 1.451 20.119 -0.0533 0.4053 -0.3217 20311TIP3 H115556 4.340 1.447 20.212 -0.8728 -1.7704 -0.1647 20311TIP3 H215557 4.235 1.496 20.114 0.1722 0.8561 -0.0524 20312TIP3 OH215558 1.136 2.305 21.199 -0.5260 0.3030 0.1553 20312TIP3 H115559 1.218 2.262 21.222 0.6839 1.7094 -1.2930 20312TIP3 H215560 1.070 2.262 21.253 1.1379 -0.9343 1.2871 20313TIP3 OH215561 7.116 5.468 1.750 0.0059 -0.1753 0.3863 20313TIP3 H115562 7.033 5.457 1.704 -0.2115 1.2970 0.3631 20313TIP3 H215563 7.102 5.425 1.835 -0.6059 -0.3963 0.1805 20314TIP3 OH215564 3.377 0.945 21.777 -0.2883 -0.2554 0.1566 20314TIP3 H115565 3.339 1.015 21.829 -0.8422 -0.4301 -0.0042 20314TIP3 H215566 3.319 0.937 21.701 1.1496 0.7876 -1.0997 20315TIP3 OH215567 10.748 9.553 1.789 -0.2210 -0.3497 0.2285 20315TIP3 H115568 10.717 9.569 1.700 -1.0188 -0.7692 0.4224 20315TIP3 H215569 10.803 9.475 1.782 0.3703 0.0769 -0.0201 20316TIP3 OH215570 2.887 8.652 19.917 0.2266 -0.1008 0.0112 20316TIP3 H115571 2.939 8.702 19.980 0.7217 -1.4844 0.7252 20316TIP3 H215572 2.804 8.636 19.962 0.3333 -0.5239 0.0584 20317TIP3 OH215573 7.230 4.211 20.168 0.6002 -0.3572 0.1281 20317TIP3 H115574 7.167 4.140 20.182 0.4005 -0.6399 -1.8743 20317TIP3 H215575 7.186 4.289 20.201 -0.5129 -0.6707 -0.5768 20318TIP3 OH215576 7.365 3.111 3.547 -0.0360 0.3154 -0.4713 20318TIP3 H115577 7.415 3.045 3.595 0.7824 2.5574 1.9697 20318TIP3 H215578 7.362 3.078 3.457 3.4934 -1.2630 -0.1754 20319TIP3 OH215579 8.795 4.249 3.480 -0.0297 -0.1877 0.2315 20319TIP3 H115580 8.844 4.320 3.523 -1.7131 1.0496 0.2158 20319TIP3 H215581 8.796 4.272 3.387 -0.6559 -0.1329 0.2351 20320TIP3 OH215582 9.255 1.284 1.478 0.5641 0.4516 0.2771 20320TIP3 H115583 9.238 1.322 1.564 -1.2778 1.7686 -0.5792 20320TIP3 H215584 9.301 1.353 1.430 1.3648 -0.1821 0.1218 20321TIP3 OH215585 2.332 0.523 19.155 0.3967 -0.2414 0.0921 20321TIP3 H115586 2.389 0.484 19.088 0.5630 1.1542 -0.6046 20321TIP3 H215587 2.391 0.576 19.209 0.0104 -0.1066 0.3847 20322TIP3 OH215588 1.318 4.093 22.218 0.2009 0.3771 0.2398 20322TIP3 H115589 1.256 4.088 22.145 -0.2166 -2.0235 0.6732 20322TIP3 H215590 1.279 4.156 22.279 -0.6857 0.5472 -0.4869 20323TIP3 OH215591 9.359 11.277 1.299 -0.5286 -0.1830 0.1102 20323TIP3 H115592 9.358 11.370 1.321 -4.8116 0.6017 -2.2822 20323TIP3 H215593 9.395 11.274 1.210 1.2046 -1.1163 0.8066 20324TIP3 OH215594 10.044 5.319 22.346 -0.0870 -0.1131 0.4603 20324TIP3 H115595 9.955 5.306 22.312 0.2371 0.1378 -0.5033 20324TIP3 H215596 10.088 5.371 22.278 0.4577 0.7526 1.4501 20325TIP3 OH215597 2.740 2.560 21.989 -0.0535 -0.5109 0.1254 20325TIP3 H115598 2.746 2.652 21.962 -0.2855 -0.5447 -0.0400 20325TIP3 H215599 2.776 2.559 22.078 1.2843 -0.4982 -0.3818 20326TIP3 OH215600 5.574 8.922 21.422 0.0102 -0.4983 -0.0351 20326TIP3 H115601 5.592 8.833 21.391 -1.4537 -1.1399 0.8420 20326TIP3 H215602 5.587 8.916 21.517 2.3641 0.8915 -0.1950 20327TIP3 OH215603 5.217 11.268 3.892 0.7439 -0.3719 -0.1303 20327TIP3 H115604 5.181 11.192 3.847 0.1214 -0.2683 0.1814 20327TIP3 H215605 5.176 11.343 3.849 -0.6851 -0.2980 1.2662 20328TIP3 OH215606 2.734 0.471 18.556 0.8822 0.3929 -0.3951 20328TIP3 H115607 2.828 0.486 18.568 1.8702 -4.0930 -0.9586 20328TIP3 H215608 2.722 0.472 18.461 0.2675 1.1694 -0.3210 20329TIP3 OH215609 8.562 5.993 3.762 0.0598 0.1884 -0.4567 20329TIP3 H115610 8.599 5.906 3.747 -0.7543 -0.0369 -1.2068 20329TIP3 H215611 8.617 6.030 3.831 0.0796 -1.1389 0.2849 20330TIP3 OH215612 0.187 5.241 22.369 -0.0520 0.1354 0.0878 20330TIP3 H115613 0.195 5.293 22.449 0.2198 0.9730 -0.4738 20330TIP3 H215614 0.093 5.222 22.363 0.0305 -0.7090 1.0705 20331TIP3 OH215615 1.123 2.074 21.559 0.5476 -0.3691 0.0627 20331TIP3 H115616 1.049 2.014 21.575 0.3502 -0.2665 -0.4577 20331TIP3 H215617 1.200 2.024 21.586 0.6230 -1.7118 -2.3913 20332TIP3 OH215618 4.281 6.076 0.849 -0.1086 -0.0649 0.1978 20332TIP3 H115619 4.247 5.987 0.843 -1.4699 0.4188 0.2164 20332TIP3 H215620 4.237 6.122 0.777 0.6299 0.5784 0.1473 20333TIP3 OH215621 2.984 11.210 1.641 0.5244 -0.0496 0.3176 20333TIP3 H115622 3.076 11.234 1.652 0.6604 -1.0907 2.0075 20333TIP3 H215623 2.968 11.149 1.713 -1.4358 -0.0633 -0.0903 20334TIP3 OH215624 3.329 7.331 1.049 -0.7935 0.0713 0.1262 20334TIP3 H115625 3.282 7.301 1.127 1.0960 -1.1364 0.8986 20334TIP3 H215626 3.315 7.262 0.985 0.5429 -0.7491 0.6590 20335TIP3 OH215627 1.235 3.885 1.203 0.3874 0.2617 0.4686 20335TIP3 H115628 1.270 3.817 1.146 -0.9839 0.0334 -0.1524 20335TIP3 H215629 1.141 3.884 1.186 -0.0156 0.4967 2.4290 20336TIP3 OH215630 3.211 4.661 3.030 -0.2497 -0.3079 -0.2376 20336TIP3 H115631 3.175 4.741 2.991 0.2268 -0.3814 -0.8525 20336TIP3 H215632 3.136 4.619 3.073 -0.3482 0.8787 0.8245 20337TIP3 OH215633 6.969 5.537 1.365 -0.5980 0.4293 -0.3116 20337TIP3 H115634 6.943 5.486 1.288 1.0668 -0.5120 -0.2951 20337TIP3 H215635 7.055 5.572 1.342 0.1859 -0.3325 1.3107 20338TIP3 OH215636 4.570 2.749 19.012 0.0006 0.0617 -0.2393 20338TIP3 H115637 4.663 2.771 19.017 -0.1299 0.5816 -0.0472 20338TIP3 H215638 4.533 2.813 18.953 0.5236 -2.8003 -4.0872 20339TIP3 OH215639 7.054 0.388 21.912 -0.4215 0.1897 0.2949 20339TIP3 H115640 7.140 0.417 21.883 -0.0207 -0.1150 1.1377 20339TIP3 H215641 7.020 0.338 21.839 -0.0371 0.6171 -0.1841 20340TIP3 OH215642 4.822 6.364 22.161 -0.3795 -0.6739 0.3836 20340TIP3 H115643 4.763 6.344 22.089 0.1692 0.7295 -0.5028 20340TIP3 H215644 4.910 6.348 22.126 -0.1136 -0.1331 0.7855 20341TIP3 OH215645 2.943 9.817 1.821 0.0007 -0.2300 0.2122 20341TIP3 H115646 2.964 9.817 1.914 0.3896 -0.5203 0.1232 20341TIP3 H215647 2.848 9.807 1.818 0.0329 -0.6441 0.5670 20342TIP3 OH215648 2.388 8.244 22.496 0.5236 0.3460 0.3321 20342TIP3 H115649 2.312 8.270 22.548 1.4651 1.1653 1.3328 20342TIP3 H215650 2.443 8.323 22.493 1.5042 -0.3333 -0.0843 20343TIP3 OH215651 10.671 2.918 19.713 -0.0630 -0.0915 -0.2104 20343TIP3 H115652 10.730 2.980 19.669 -0.3303 -0.7575 -1.5571 20343TIP3 H215653 10.587 2.931 19.669 -0.2321 -1.0960 -0.1902 20344TIP3 OH215654 4.994 2.138 1.798 0.0123 -0.0902 0.2090 20344TIP3 H115655 4.916 2.105 1.754 -0.0133 0.9384 -0.5534 20344TIP3 H215656 4.971 2.227 1.824 0.6020 -0.1179 0.8570 20345TIP3 OH215657 10.501 1.750 21.082 -0.0436 -0.2079 0.7530 20345TIP3 H115658 10.432 1.747 21.148 0.7373 -2.2429 1.5679 20345TIP3 H215659 10.547 1.666 21.092 2.1695 0.8144 -0.1397 20346TIP3 OH215660 1.816 2.815 3.768 0.1012 0.5748 0.3309 20346TIP3 H115661 1.843 2.898 3.807 0.1359 0.0633 1.4423 20346TIP3 H215662 1.886 2.794 3.706 -0.2655 1.7154 -0.4881 20347TIP3 OH215663 1.502 10.856 20.103 -0.3883 -0.2339 0.1691 20347TIP3 H115664 1.476 10.797 20.032 -1.2973 -0.9413 1.0570 20347TIP3 H215665 1.423 10.907 20.122 0.1432 0.6722 -0.0044 20348TIP3 OH215666 3.693 8.552 19.714 -0.1419 -0.4053 0.1455 20348TIP3 H115667 3.604 8.575 19.739 0.1835 0.2870 0.7078 20348TIP3 H215668 3.730 8.509 19.791 -0.4313 -2.0189 -0.5621 20349TIP3 OH215669 0.829 3.135 22.419 0.1241 -0.2381 0.0793 20349TIP3 H115670 0.798 3.120 22.330 -0.4009 -1.0078 0.3778 20349TIP3 H215671 0.769 3.085 22.474 -0.2177 1.1078 0.9649 20350TIP3 OH215672 7.626 6.000 19.896 0.6432 -0.4392 -0.3897 20350TIP3 H115673 7.707 6.009 19.945 0.6556 1.3793 -0.6837 20350TIP3 H215674 7.581 6.084 19.907 -1.3500 -1.4979 0.0054 20351TIP3 OH215675 3.880 1.952 3.692 0.3403 0.4367 -0.0700 20351TIP3 H115676 3.804 2.009 3.681 0.2250 0.5465 1.1171 20351TIP3 H215677 3.944 2.006 3.739 0.5738 -0.1219 0.2732 20352TIP3 OH215678 2.151 1.560 3.238 0.0039 -0.0479 -0.0061 20352TIP3 H115679 2.109 1.490 3.290 0.8918 0.3097 1.2385 20352TIP3 H215680 2.215 1.514 3.184 -0.3262 -0.3385 -0.1537 20353TIP3 OH215681 0.761 10.786 2.429 0.5393 0.4373 0.2634 20353TIP3 H115682 0.717 10.869 2.451 1.0245 0.3356 1.7370 20353TIP3 H215683 0.854 10.807 2.432 0.6473 0.0379 -0.2216 20354TIP3 OH215684 10.485 2.665 2.821 -0.4193 -0.0476 0.1161 20354TIP3 H115685 10.424 2.621 2.880 1.3974 -0.3610 1.8645 20354TIP3 H215686 10.466 2.629 2.735 -0.8869 -2.1476 1.0448 20355TIP3 OH215687 4.048 8.980 2.120 0.3129 0.5282 -0.2341 20355TIP3 H115688 3.999 8.942 2.194 0.3518 -1.0468 -0.9612 20355TIP3 H215689 4.137 8.948 2.132 0.8652 2.2020 0.2953 20356TIP3 OH215690 2.140 7.763 2.034 0.2854 -0.1205 0.5855 20356TIP3 H115691 2.071 7.811 1.989 0.9630 -1.1068 -1.6228 20356TIP3 H215692 2.196 7.832 2.072 -0.0359 0.7938 -0.5361 20357TIP3 OH215693 2.679 2.906 3.148 -0.1420 0.4161 -0.2412 20357TIP3 H115694 2.689 2.855 3.067 0.7596 2.2281 -1.3310 20357TIP3 H215695 2.760 2.889 3.196 -0.5039 -0.3449 0.1204 20358TIP3 OH215696 10.653 8.525 21.516 -0.1711 -0.5834 -0.0993 20358TIP3 H115697 10.587 8.579 21.560 -0.1986 -1.0675 0.4637 20358TIP3 H215698 10.602 8.459 21.469 -0.1085 -0.5876 -0.1604 20359TIP3 OH215699 7.480 7.506 20.071 -0.0525 0.4219 -0.5548 20359TIP3 H115700 7.555 7.550 20.031 -0.2680 -0.2362 -1.7176 20359TIP3 H215701 7.518 7.441 20.130 0.2797 0.2548 -0.9596 20360TIP3 OH215702 0.034 0.868 21.046 -0.1643 -0.2633 -0.1128 20360TIP3 H115703 -0.048 0.847 21.000 0.1795 0.1253 -0.9161 20360TIP3 H215704 0.056 0.956 21.015 -0.1348 0.1716 1.1152 20361TIP3 OH215705 9.401 4.593 0.617 0.3823 -0.2302 0.2784 20361TIP3 H115706 9.317 4.581 0.572 0.2461 2.0770 -0.2180 20361TIP3 H215707 9.416 4.510 0.663 -0.7157 -1.7738 -1.9686 20362TIP3 OH215708 4.336 3.386 3.700 0.3594 -0.6089 -0.1656 20362TIP3 H115709 4.406 3.326 3.675 0.4845 -0.6005 0.1513 20362TIP3 H215710 4.284 3.397 3.621 2.0535 1.2514 -1.0879 20363TIP3 OH215711 5.024 4.690 19.146 0.0762 0.1541 0.1199 20363TIP3 H115712 5.038 4.686 19.240 -0.6432 0.3085 0.2379 20363TIP3 H215713 5.090 4.632 19.109 1.2994 1.1919 0.6203 20364TIP3 OH215714 6.663 9.363 0.021 0.6139 0.1537 -0.2825 20364TIP3 H115715 6.736 9.373 0.083 0.6335 0.6558 -0.3862 20364TIP3 H215716 6.683 9.424 -0.049 0.6579 -0.5061 -0.8529 20365TIP3 OH215717 4.864 10.120 19.483 -0.5443 -0.5711 0.6591 20365TIP3 H115718 4.859 10.198 19.429 1.0779 -1.4139 -0.8188 20365TIP3 H215719 4.775 10.108 19.516 -1.1864 0.9680 -0.3925 20366TIP3 OH215720 3.176 6.152 1.383 0.0974 0.2532 -0.0340 20366TIP3 H115721 3.107 6.102 1.428 0.0626 0.0547 -0.3075 20366TIP3 H215722 3.203 6.096 1.310 -0.5957 1.0421 -0.9124 20367TIP3 OH215723 11.157 0.990 21.653 0.0089 -1.1156 -0.2168 20367TIP3 H115724 11.097 0.986 21.579 0.4494 -0.1372 -0.6361 20367TIP3 H215725 11.238 1.024 21.617 0.0619 -0.0958 0.8205 20368TIP3 OH215726 0.565 5.971 2.843 0.0336 -1.1598 -0.1617 20368TIP3 H115727 0.644 5.919 2.858 0.8200 0.4728 1.9231 20368TIP3 H215728 0.495 5.921 2.886 -0.0702 -2.4399 -1.7165 20369TIP3 OH215729 1.501 6.591 1.729 0.1849 0.1113 -0.2021 20369TIP3 H115730 1.468 6.664 1.781 -1.3441 -2.1583 2.2820 20369TIP3 H215731 1.432 6.573 1.666 -0.0718 -0.0781 0.1335 20370TIP3 OH215732 8.389 1.897 2.350 0.5149 0.2772 0.0692 20370TIP3 H115733 8.402 1.964 2.282 -1.9917 -1.2218 -2.0777 20370TIP3 H215734 8.382 1.815 2.302 1.7891 -1.3580 2.4823 20371TIP3 OH215735 5.567 2.586 19.747 0.3502 -0.6563 0.0153 20371TIP3 H115736 5.657 2.615 19.764 0.4324 -0.6217 -0.4751 20371TIP3 H215737 5.519 2.667 19.734 0.4589 -0.7072 -0.7534 20372TIP3 OH215738 1.021 7.280 21.712 0.3089 0.6997 0.0699 20372TIP3 H115739 1.080 7.268 21.637 -0.1660 1.9204 -0.5336 20372TIP3 H215740 1.073 7.331 21.775 1.0401 -1.1350 1.0271 20373TIP3 OH215741 5.513 6.178 2.704 -0.3205 0.3544 -0.6522 20373TIP3 H115742 5.447 6.246 2.710 0.8176 1.3204 3.0536 20373TIP3 H215743 5.464 6.096 2.710 -1.2984 1.0240 0.9367 20374TIP3 OH215744 0.258 7.606 3.552 -0.7138 1.1246 -0.3527 20374TIP3 H115745 0.256 7.702 3.554 2.7039 1.3247 -0.0771 20374TIP3 H215746 0.253 7.580 3.644 1.3852 1.2939 -0.1403 20375TIP3 OH215747 9.346 3.853 20.909 -0.3364 0.1198 -0.1561 20375TIP3 H115748 9.412 3.804 20.958 2.3046 2.8597 -0.6086 20375TIP3 H215749 9.306 3.911 20.974 -0.5252 0.1654 -0.3123 20376TIP3 OH215750 6.877 9.465 3.621 0.4977 -0.3032 0.2023 20376TIP3 H115751 6.914 9.447 3.534 -0.2199 0.0324 -0.1810 20376TIP3 H215752 6.844 9.555 3.614 0.6090 -0.2111 0.8839 20377TIP3 OH215753 0.270 2.021 1.165 0.1115 -0.6329 0.4373 20377TIP3 H115754 0.319 2.012 1.083 -2.5873 0.2417 -1.4312 20377TIP3 H215755 0.336 2.045 1.230 2.0405 1.8092 -2.1293 20378TIP3 OH215756 0.039 5.095 1.275 0.0551 -0.2742 -0.2897 20378TIP3 H115757 -0.040 5.147 1.261 0.3048 -0.2967 -1.9967 20378TIP3 H215758 0.008 5.013 1.313 -0.5824 0.2274 0.2896 20379TIP3 OH215759 9.683 7.953 19.116 -0.2379 0.3324 -0.1264 20379TIP3 H115760 9.720 7.973 19.202 -0.5057 2.2423 -0.4077 20379TIP3 H215761 9.756 7.962 19.056 -0.4811 1.0672 -0.3235 20380TIP3 OH215762 5.861 8.618 2.225 0.4714 0.1772 0.4191 20380TIP3 H115763 5.909 8.660 2.296 3.3966 -2.7205 0.3726 20380TIP3 H215764 5.805 8.553 2.269 -0.0050 0.4250 0.1952 20381TIP3 OH215765 -0.016 3.967 19.224 -0.3007 -0.4143 -0.4515 20381TIP3 H115766 0.064 3.996 19.267 -0.3427 2.1873 -1.9403 20381TIP3 H215767 -0.030 3.878 19.256 2.8120 -0.7131 0.3389 20382TIP3 OH215768 11.561 7.035 21.964 0.1645 -0.2131 -0.3756 20382TIP3 H115769 11.477 7.081 21.968 -0.2434 -1.0263 1.4322 20382TIP3 H215770 11.599 7.048 22.051 -0.0133 -3.2791 0.2744 20383TIP3 OH215771 2.329 1.763 2.206 0.0158 -0.1551 0.0032 20383TIP3 H115772 2.353 1.819 2.132 1.9843 0.9590 1.3981 20383TIP3 H215773 2.298 1.823 2.274 -2.3501 -1.1989 -0.0236 20384TIP3 OH215774 6.654 9.711 20.110 -0.5015 0.0817 0.2929 20384TIP3 H115775 6.703 9.727 20.191 0.8423 0.1988 -0.5141 20384TIP3 H215776 6.642 9.797 20.071 0.8310 -0.1506 -0.7151 20385TIP3 OH215777 4.382 6.268 2.112 0.1655 0.2678 -0.1947 20385TIP3 H115778 4.442 6.317 2.056 0.0289 0.7033 0.0394 20385TIP3 H215779 4.351 6.196 2.056 1.8056 -0.6783 0.0377 20386TIP3 OH215780 2.869 8.778 21.886 -0.2634 0.0076 0.2042 20386TIP3 H115781 2.895 8.858 21.931 -0.7031 -0.9662 2.2837 20386TIP3 H215782 2.786 8.800 21.843 -0.2366 0.7350 0.5189 20387TIP3 OH215783 10.057 0.411 22.466 0.2807 0.2810 -0.0602 20387TIP3 H115784 9.983 0.388 22.409 0.5784 0.3071 -0.4680 20387TIP3 H215785 10.031 0.381 22.553 -0.5122 0.9586 -0.0590 20388TIP3 OH215786 6.517 2.551 0.141 0.0631 0.8941 -0.6196 20388TIP3 H115787 6.601 2.529 0.181 -0.6187 -0.9358 -0.0830 20388TIP3 H215788 6.521 2.513 0.054 -0.4142 0.3143 -0.3909 20389TIP3 OH215789 10.908 10.547 2.025 -0.0275 -0.4300 0.1195 20389TIP3 H115790 11.002 10.531 2.016 -0.0089 -0.3234 0.1180 20389TIP3 H215791 10.882 10.496 2.101 -0.2888 -1.7745 -0.8442 20390TIP3 OH215792 1.542 9.877 22.093 -0.7745 -0.3801 0.0898 20390TIP3 H115793 1.469 9.936 22.112 -1.4032 -1.3440 0.7561 20390TIP3 H215794 1.500 9.792 22.076 0.1844 -0.9341 0.4347 20391TIP3 OH215795 1.799 10.829 20.081 -0.0336 0.3502 -0.0357 20391TIP3 H115796 1.706 10.845 20.067 -0.1367 -1.2446 -1.6324 20391TIP3 H215797 1.829 10.902 20.134 -2.3335 0.5253 1.1349 20392TIP3 OH215798 3.139 8.812 2.005 -0.0438 0.4980 0.0654 20392TIP3 H115799 3.210 8.851 2.054 -1.3966 0.8975 1.7935 20392TIP3 H215800 3.079 8.884 1.986 -1.7422 -0.3588 1.8265 20393TIP3 OH215801 8.191 9.769 22.143 0.3896 0.2657 0.1958 20393TIP3 H115802 8.224 9.767 22.233 -0.1410 -0.9185 0.3837 20393TIP3 H215803 8.134 9.692 22.137 0.5352 0.2537 -1.2073 20394TIP3 OH215804 0.831 3.116 18.756 -0.6358 -0.5615 0.0959 20394TIP3 H115805 0.918 3.128 18.793 -0.2595 -2.9167 0.0896 20394TIP3 H215806 0.840 3.142 18.664 -0.4445 0.9445 0.5131 20395TIP3 OH215807 9.899 6.793 19.456 -0.4196 -0.3290 -0.0159 20395TIP3 H115808 9.927 6.858 19.521 -2.6642 -0.1758 0.8974 20395TIP3 H215809 9.884 6.845 19.376 2.5529 -0.5513 -0.8275 20396TIP3 OH215810 8.541 2.009 0.227 -0.4373 -0.0020 -0.2046 20396TIP3 H115811 8.572 1.944 0.290 1.6423 0.2592 -0.8973 20396TIP3 H215812 8.603 2.004 0.155 -2.5750 -0.0809 -2.1660 20397TIP3 OH215813 10.516 5.379 3.955 0.1667 0.2070 -0.0496 20397TIP3 H115814 10.574 5.303 3.955 1.8114 1.3417 2.4742 20397TIP3 H215815 10.435 5.348 3.995 0.3706 -0.5140 -0.1931 20398TIP3 OH215816 7.219 10.027 1.429 -0.2698 0.1597 -0.2101 20398TIP3 H115817 7.178 10.007 1.344 2.9109 -2.7026 -1.3046 20398TIP3 H215818 7.236 10.121 1.425 -3.5682 0.8636 -0.9993 20399TIP3 OH215819 3.930 4.145 20.462 0.1470 0.1836 -0.4325 20399TIP3 H115820 4.010 4.151 20.410 -0.5633 0.1585 -1.5690 20399TIP3 H215821 3.876 4.080 20.415 -0.2267 -0.3799 0.7409 20400TIP3 OH215822 2.854 6.688 19.577 -0.3101 -0.2083 -0.0118 20400TIP3 H115823 2.817 6.757 19.522 0.9451 -0.4221 -1.2171 20400TIP3 H215824 2.780 6.634 19.603 -0.9225 -0.3360 -1.8939 20401TIP3 OH215825 8.520 5.260 1.112 -0.3704 -0.6438 0.1185 20401TIP3 H115826 8.488 5.172 1.091 -1.2561 -1.1378 3.0762 20401TIP3 H215827 8.613 5.257 1.090 -0.2393 -2.5386 0.6759 20402TIP3 OH215828 0.138 1.425 18.438 -0.1739 0.2903 0.4897 20402TIP3 H115829 0.128 1.520 18.437 1.0430 0.4369 -0.7933 20402TIP3 H215830 0.127 1.398 18.347 0.0483 -0.7274 0.7467 20403TIP3 OH215831 -0.004 1.532 2.160 -0.0234 0.2203 -0.0557 20403TIP3 H115832 0.062 1.464 2.177 -0.3681 -0.3957 -1.1072 20403TIP3 H215833 0.044 1.602 2.117 0.0181 -0.0677 -0.4807 20404TIP3 OH215834 3.168 8.514 2.055 0.3032 -0.0616 -0.0650 20404TIP3 H115835 3.162 8.583 1.988 -2.8944 -0.1802 -0.0744 20404TIP3 H215836 3.158 8.561 2.138 0.5353 -0.2693 0.0787 20405TIP3 OH215837 6.868 7.121 0.020 -0.2464 0.5254 0.2523 20405TIP3 H115838 6.811 7.044 0.029 2.8573 -2.0637 -0.0783 20405TIP3 H215839 6.907 7.131 0.107 -0.0281 1.2626 0.0724 20406TIP3 OH215840 3.856 0.899 2.273 -0.1410 0.1529 0.1331 20406TIP3 H115841 3.784 0.874 2.216 1.2448 0.2430 -1.7754 20406TIP3 H215842 3.822 0.971 2.325 -1.1374 0.8286 -1.3977 20407TIP3 OH215843 2.511 3.053 3.292 -0.7571 -0.4986 0.3508 20407TIP3 H115844 2.579 3.009 3.241 -1.0627 -1.0369 0.3988 20407TIP3 H215845 2.485 2.989 3.358 -0.5203 0.1117 1.0576 20408TIP3 OH215846 3.224 3.496 2.079 0.0448 -0.0684 0.0190 20408TIP3 H115847 3.190 3.509 2.168 0.0158 1.5684 -0.2088 20408TIP3 H215848 3.316 3.476 2.092 -0.2080 -0.9815 0.4679 20409TIP3 OH215849 4.623 1.190 20.098 0.7003 0.1138 0.2550 20409TIP3 H115850 4.651 1.099 20.103 0.5792 0.0494 -0.1695 20409TIP3 H215851 4.529 1.187 20.119 0.7701 0.1884 0.5874 20410TIP3 OH215852 0.040 7.202 20.476 0.1385 0.4694 0.3797 20410TIP3 H115853 0.075 7.289 20.457 0.5200 -0.0629 -1.5501 20410TIP3 H215854 -0.045 7.219 20.519 0.3597 1.7716 0.3449 20411TIP3 OH215855 10.318 4.150 2.190 -0.3755 0.0382 0.0107 20411TIP3 H115856 10.390 4.210 2.210 0.9190 -1.8282 1.2824 20411TIP3 H215857 10.326 4.133 2.096 -0.0454 0.9347 -0.1320 20412TIP3 OH215858 0.230 7.293 19.924 -0.2048 0.6067 -0.2312 20412TIP3 H115859 0.264 7.215 19.881 -0.4824 1.1507 -1.4819 20412TIP3 H215860 0.223 7.359 19.854 -1.1390 1.3709 0.5401 20413TIP3 OH215861 0.968 3.661 20.063 0.0925 0.2128 -0.2006 20413TIP3 H115862 1.034 3.714 20.108 1.3099 0.1325 -1.7946 20413TIP3 H215863 0.901 3.725 20.037 -0.3904 0.3316 1.2287 20414TIP3 OH215864 11.416 6.724 0.648 0.2536 0.2922 -0.2820 20414TIP3 H115865 11.408 6.806 0.599 -1.0117 1.3053 1.5233 20414TIP3 H215866 11.448 6.750 0.734 -0.4094 -1.0701 0.4065 20415TIP3 OH215867 4.490 0.325 20.152 0.2154 -0.1098 -0.4895 20415TIP3 H115868 4.547 0.263 20.198 -1.3767 -0.9115 0.4482 20415TIP3 H215869 4.417 0.272 20.121 -0.9397 1.2023 -0.0776 20416TIP3 OH215870 3.635 3.070 2.770 -0.0313 0.2223 -0.0129 20416TIP3 H115871 3.671 3.048 2.855 -1.1315 -1.6595 0.0291 20416TIP3 H215872 3.574 2.998 2.750 -1.1535 1.5134 -1.5739 20417TIP3 OH215873 1.201 1.890 21.212 -0.1807 0.0033 0.0483 20417TIP3 H115874 1.283 1.936 21.192 0.1191 -0.4099 0.3134 20417TIP3 H215875 1.138 1.924 21.148 -0.1526 1.2983 0.6973 20418TIP3 OH215876 10.236 1.229 19.773 0.6016 -0.1308 0.1065 20418TIP3 H115877 10.207 1.151 19.821 0.1173 -0.4786 -0.7319 20418TIP3 H215878 10.332 1.226 19.778 0.5930 1.0430 2.9176 20419TIP3 OH215879 7.478 10.219 20.318 0.5745 -0.5879 0.1035 20419TIP3 H115880 7.487 10.142 20.262 3.1049 -0.2221 -0.1450 20419TIP3 H215881 7.533 10.199 20.394 -0.6182 0.0466 1.1630 20420TIP3 OH215882 9.630 4.126 20.781 0.2944 0.2824 -0.5276 20420TIP3 H115883 9.683 4.169 20.713 1.6618 -1.8716 -0.9113 20420TIP3 H215884 9.586 4.054 20.735 -0.4374 0.0763 0.4713 20421TIP3 OH215885 8.349 7.989 22.106 -0.1956 -0.8265 0.3388 20421TIP3 H115886 8.395 8.072 22.101 -2.0054 0.2334 0.1317 20421TIP3 H215887 8.417 7.924 22.120 1.1224 0.9384 3.1200 20422TIP3 OH215888 2.868 6.375 3.760 0.0552 -0.6206 0.1030 20422TIP3 H115889 2.912 6.446 3.806 -1.0696 -0.1542 0.5137 20422TIP3 H215890 2.858 6.406 3.670 -0.0259 -0.4427 0.1728 20423TIP3 OH215891 9.895 9.562 19.382 -0.2426 -0.1433 -0.0238 20423TIP3 H115892 9.941 9.563 19.298 0.0249 0.3155 0.1248 20423TIP3 H215893 9.886 9.654 19.405 -0.8449 -0.2437 0.1692 20424TIP3 OH215894 5.941 6.876 3.184 0.0252 0.0648 -0.1621 20424TIP3 H115895 5.966 6.834 3.266 -0.1276 1.3099 0.5447 20424TIP3 H215896 5.943 6.970 3.203 -1.0614 0.3434 -1.2723 20425TIP3 OH215897 10.362 11.033 21.138 -0.1326 -0.2434 -0.5974 20425TIP3 H115898 10.381 10.939 21.141 -1.7963 -0.6760 -1.6960 20425TIP3 H215899 10.434 11.071 21.088 0.5087 -0.9302 -0.2232 20426TIP3 OH215900 0.391 9.594 0.375 -0.0035 -0.0691 0.6385 20426TIP3 H115901 0.425 9.601 0.286 1.3348 0.6250 1.1796 20426TIP3 H215902 0.298 9.571 0.364 0.6555 -2.2092 -0.8829 20427TIP3 OH215903 0.656 10.127 18.264 -0.0341 -0.3673 -0.1360 20427TIP3 H115904 0.561 10.137 18.278 -0.0431 0.6287 -0.7698 20427TIP3 H215905 0.694 10.208 18.298 0.8182 -1.5051 1.7790 20428TIP3 OH215906 7.810 3.453 20.092 0.5075 0.3655 -0.0812 20428TIP3 H115907 7.756 3.440 20.170 0.8202 1.4433 0.3399 20428TIP3 H215908 7.828 3.365 20.060 0.6466 -0.1158 1.2554 20429TIP3 OH215909 10.204 6.902 1.712 -0.4238 0.0651 0.4781 20429TIP3 H115910 10.269 6.838 1.741 0.7349 0.1294 -1.7512 20429TIP3 H215911 10.208 6.972 1.777 3.5211 1.1816 -0.6816 20430TIP3 OH215912 4.327 8.472 19.515 -0.4699 0.1079 0.4973 20430TIP3 H115913 4.375 8.400 19.555 0.6500 0.0322 -0.8993 20430TIP3 H215914 4.367 8.551 19.552 0.0709 0.0326 0.0756 20431TIP3 OH215915 0.854 3.815 21.375 0.0905 -0.0245 -0.0877 20431TIP3 H115916 0.767 3.844 21.402 0.4717 -0.7219 2.1207 20431TIP3 H215917 0.856 3.828 21.280 -2.1251 0.7301 -0.0788 20432TIP3 OH215918 11.447 7.150 19.695 0.0441 -0.1797 -0.4332 20432TIP3 H115919 11.433 7.091 19.620 -0.7877 0.2453 -0.6236 20432TIP3 H215920 11.513 7.212 19.664 0.0071 -0.2549 -0.6690 20433TIP3 OH215921 9.554 2.258 2.581 -0.1728 -0.2111 0.0171 20433TIP3 H115922 9.465 2.287 2.565 0.1555 1.1550 0.4976 20433TIP3 H215923 9.578 2.208 2.503 -2.0962 -2.5822 0.8459 20434TIP3 OH215924 2.639 0.362 18.947 0.3425 0.2717 0.5357 20434TIP3 H115925 2.598 0.374 18.861 -0.8001 0.1523 1.0476 20434TIP3 H215926 2.635 0.267 18.961 1.0137 0.2362 0.4908 20435TIP3 OH215927 0.086 3.076 0.533 -0.6083 0.2291 0.3615 20435TIP3 H115928 0.083 3.114 0.620 0.3626 0.3640 0.3471 20435TIP3 H215929 0.169 3.027 0.530 -1.8419 -2.0085 0.4138 20436TIP3 OH215930 0.093 6.637 19.074 0.4497 0.7634 0.1835 20436TIP3 H115931 0.020 6.682 19.117 0.5730 0.6203 0.5451 20436TIP3 H215932 0.053 6.561 19.033 0.1853 1.3804 -0.7172 20437TIP3 OH215933 2.626 9.439 21.359 -0.1836 1.1100 0.0698 20437TIP3 H115934 2.570 9.477 21.291 -0.8284 1.7819 0.9499 20437TIP3 H215935 2.702 9.497 21.362 -0.7195 1.8039 0.7416 20438TIP3 OH215936 10.753 8.818 0.708 -0.1204 0.1713 0.1039 20438TIP3 H115937 10.844 8.847 0.700 -0.4670 0.8332 -2.1551 20438TIP3 H215938 10.705 8.895 0.739 -0.2063 0.4238 -0.6457 20439TIP3 OH215939 4.320 2.710 20.065 0.1225 0.2934 -0.0801 20439TIP3 H115940 4.387 2.658 20.020 -0.0113 1.4419 -1.6664 20439TIP3 H215941 4.248 2.648 20.078 0.5915 -0.3475 -0.4410 20440TIP3 OH215942 9.102 7.150 21.795 -0.3334 0.2819 0.0330 20440TIP3 H115943 9.144 7.080 21.845 -0.5438 -0.0963 -0.3072 20440TIP3 H215944 9.136 7.139 21.706 0.2620 1.1275 0.1492 20441TIP3 OH215945 1.653 8.010 20.772 0.2358 0.0068 -0.5652 20441TIP3 H115946 1.569 8.033 20.732 1.0248 1.7233 -1.3393 20441TIP3 H215947 1.647 8.043 20.861 -0.7270 -1.9060 0.1176 20442TIP3 OH215948 4.838 4.711 0.293 0.2568 0.1047 -0.0681 20442TIP3 H115949 4.928 4.743 0.294 0.2644 0.0556 0.9909 20442TIP3 H215950 4.791 4.771 0.351 -0.5213 0.4652 -1.0297 20443TIP3 OH215951 8.564 5.583 1.621 -0.0418 0.5424 -0.3353 20443TIP3 H115952 8.474 5.611 1.607 -0.0904 0.9111 0.6501 20443TIP3 H215953 8.560 5.523 1.695 0.3850 -0.2660 -0.9517 20444TIP3 OH215954 5.613 6.491 19.488 0.0481 -0.2901 -0.3119 20444TIP3 H115955 5.518 6.482 19.473 -0.4367 2.0180 0.9548 20444TIP3 H215956 5.626 6.459 19.578 0.4035 -0.2067 -0.3332 20445TIP3 OH215957 11.139 2.163 21.975 -0.3099 -0.0682 0.1870 20445TIP3 H115958 11.140 2.171 22.071 0.5714 3.8185 0.0049 20445TIP3 H215959 11.229 2.146 21.951 -0.4292 -0.4524 0.0086 20446TIP3 OH215960 9.724 9.467 2.271 -0.4593 0.2303 0.3643 20446TIP3 H115961 9.708 9.399 2.207 -0.9490 0.8577 -0.1911 20446TIP3 H215962 9.640 9.482 2.313 -0.1959 -0.0048 0.9933 20447TIP3 OH215963 0.937 8.920 1.081 -0.2033 0.2029 -0.1318 20447TIP3 H115964 0.970 8.928 0.991 0.8775 -0.6471 0.1636 20447TIP3 H215965 0.967 9.000 1.125 0.8571 -0.2036 -0.0747 20448TIP3 OH215966 9.386 7.546 19.774 -0.5719 -0.1045 -0.0820 20448TIP3 H115967 9.300 7.576 19.747 0.2808 0.8705 -1.8938 20448TIP3 H215968 9.395 7.459 19.735 -0.0491 0.5667 -1.5486 20449TIP3 OH215969 5.588 1.604 1.988 0.3955 0.7362 -0.1883 20449TIP3 H115970 5.609 1.696 1.968 1.9221 0.3155 -0.6642 20449TIP3 H215971 5.671 1.567 2.018 -0.1692 -0.5413 -0.1597 20450TIP3 OH215972 3.674 5.146 22.035 -0.5757 -0.0456 0.0093 20450TIP3 H115973 3.585 5.114 22.019 -1.0829 0.8598 0.9167 20450TIP3 H215974 3.662 5.231 22.076 0.7456 0.8987 -1.4599 20451TIP3 OH215975 1.847 9.744 21.139 0.4290 0.2280 0.0565 20451TIP3 H115976 1.801 9.738 21.055 0.5621 -1.3933 0.0624 20451TIP3 H215977 1.781 9.720 21.204 0.9619 -1.0236 0.1663 20452TIP3 OH215978 4.239 3.707 20.530 -0.4762 -0.7819 -0.4374 20452TIP3 H115979 4.303 3.744 20.469 1.0560 -1.0552 0.9173 20452TIP3 H215980 4.208 3.783 20.579 1.6536 -0.9904 1.4145 20453TIP3 OH215981 3.826 7.118 20.569 0.1634 -0.4126 1.2951 20453TIP3 H115982 3.796 7.078 20.650 -2.6981 -0.6666 0.1978 20453TIP3 H215983 3.861 7.045 20.518 -3.7843 -1.5599 -0.1324 20454TIP3 OH215984 10.328 8.568 1.448 0.1107 0.4317 0.8628 20454TIP3 H115985 10.295 8.644 1.400 -0.3578 0.1682 0.7634 20454TIP3 H215986 10.253 8.537 1.498 -0.2576 -1.0779 -0.5205 20455TIP3 OH215987 2.133 2.765 20.982 0.1895 -0.4476 -0.2464 20455TIP3 H115988 2.138 2.672 21.004 -1.4430 -0.0035 2.3486 20455TIP3 H215989 2.062 2.771 20.918 -1.2766 -0.7554 1.3127 20456TIP3 OH215990 4.131 0.807 20.919 0.3723 -0.0007 0.3882 20456TIP3 H115991 4.047 0.761 20.920 0.3171 0.0951 1.5625 20456TIP3 H215992 4.193 0.742 20.886 -0.0981 -0.1903 -0.1329 20457TIP3 OH215993 11.141 1.461 20.471 0.1974 -0.3956 0.4325 20457TIP3 H115994 11.063 1.464 20.415 0.9457 1.3301 -0.5921 20457TIP3 H215995 11.109 1.428 20.555 -2.0224 1.9656 0.6219 20458TIP3 OH215996 11.083 4.403 3.564 -0.1199 0.3631 -0.0395 20458TIP3 H115997 11.077 4.308 3.569 -0.8597 0.4638 2.9112 20458TIP3 H215998 10.993 4.433 3.555 -0.4496 0.8000 3.4481 20459TIP3 OH215999 9.992 7.745 1.975 -0.4450 -0.1149 -0.1697 20459TIP3 H116000 10.083 7.763 1.999 -0.4170 2.4863 -1.8463 20459TIP3 H216001 9.940 7.800 2.034 -0.7943 0.0305 -0.6041 20460TIP3 OH216002 8.550 4.031 2.810 -0.1390 0.1715 -0.5005 20460TIP3 H116003 8.551 3.989 2.896 1.4318 -0.4749 -0.8085 20460TIP3 H216004 8.457 4.038 2.788 -0.5041 -1.4711 0.3721 20461TIP3 OH216005 9.840 3.616 19.636 0.4671 0.4131 0.0483 20461TIP3 H116006 9.761 3.669 19.624 0.7894 0.9686 0.3438 20461TIP3 H216007 9.871 3.597 19.547 0.6737 1.2160 -0.0519 20462TIP3 OH216008 4.031 0.296 3.205 0.0303 0.0988 0.1848 20462TIP3 H116009 4.104 0.306 3.266 0.0806 -0.1071 0.1578 20462TIP3 H216010 3.958 0.267 3.260 0.1920 -0.5178 0.0796 20463TIP3 OH216011 7.868 3.849 0.981 0.5250 -0.3532 0.4779 20463TIP3 H116012 7.786 3.876 1.021 -1.5976 -1.9961 -2.3951 20463TIP3 H216013 7.912 3.798 1.049 -0.7367 0.6232 2.1129 20464TIP3 OH216014 11.084 5.393 20.417 -0.1470 0.2831 -0.7153 20464TIP3 H116015 11.027 5.340 20.474 -0.9091 0.0427 -1.6676 20464TIP3 H216016 11.133 5.328 20.366 0.6046 0.4974 -0.2882 20465TIP3 OH216017 9.420 4.657 20.198 -0.5642 -0.9909 -0.5556 20465TIP3 H116018 9.388 4.649 20.108 0.8630 -1.0356 -1.0873 20465TIP3 H216019 9.510 4.625 20.194 0.6403 1.9732 0.2031 20466TIP3 OH216020 5.602 6.460 20.419 -0.0549 -0.2667 0.8883 20466TIP3 H116021 5.600 6.496 20.508 -0.0539 -1.2892 1.3085 20466TIP3 H216022 5.539 6.388 20.421 -1.4869 0.8664 -0.4675 20467TIP3 OH216023 8.111 5.706 21.344 0.1328 -0.5500 -0.3375 20467TIP3 H116024 8.101 5.763 21.267 1.4509 -0.3783 -0.4063 20467TIP3 H216025 8.023 5.673 21.361 -0.4163 0.4625 -1.1111 20468TIP3 OH216026 5.645 7.831 3.025 0.0663 0.4239 -0.0594 20468TIP3 H116027 5.677 7.754 2.978 0.9141 0.7853 -0.0787 20468TIP3 H216028 5.589 7.795 3.094 0.8562 -0.2435 0.2476 20469TIP3 OH216029 0.729 4.601 0.620 0.2913 0.2134 -0.6607 20469TIP3 H116030 0.798 4.649 0.574 2.3749 0.2033 2.1740 20469TIP3 H216031 0.771 4.519 0.647 -0.8811 0.1170 0.9789 20470TIP3 OH216032 4.828 3.196 20.937 0.4545 -0.3762 -0.6650 20470TIP3 H116033 4.769 3.247 20.993 0.1279 -0.5315 -0.8600 20470TIP3 H216034 4.882 3.146 20.997 2.6312 2.1446 -0.3464 20471TIP3 OH216035 10.314 0.469 3.157 0.8327 0.4518 -0.0998 20471TIP3 H116036 10.268 0.412 3.219 -0.4096 1.6187 0.0942 20471TIP3 H216037 10.332 0.549 3.207 0.1973 1.2487 -1.1101 20472TIP3 OH216038 10.886 6.270 19.580 0.2925 0.0479 0.5057 20472TIP3 H116039 10.844 6.231 19.656 -1.6020 -0.7491 -0.8435 20472TIP3 H216040 10.832 6.241 19.506 1.7768 1.1518 -1.0925 20473TIP3 OH216041 4.724 1.718 0.005 -0.5108 0.2407 -0.4600 20473TIP3 H116042 4.651 1.661 0.028 0.1383 -1.1745 -1.7493 20473TIP3 H216043 4.788 1.703 0.074 -0.3423 -0.6348 -0.7884 20474TIP3 OH216044 6.560 10.280 1.790 0.5098 -0.1488 0.2716 20474TIP3 H116045 6.627 10.295 1.858 1.9148 0.8809 -1.2650 20474TIP3 H216046 6.485 10.333 1.818 1.1287 0.4000 0.9359 20475TIP3 OH216047 0.966 6.455 1.922 0.7948 0.0746 -0.3578 20475TIP3 H116048 1.061 6.458 1.918 0.8600 -0.9062 0.2580 20475TIP3 H216049 0.938 6.460 1.830 1.3877 1.1432 -0.5037 20476TIP3 OH216050 7.115 11.302 21.905 -0.4934 0.5746 0.0960 20476TIP3 H116051 7.157 11.239 21.846 -0.2870 0.6029 0.2138 20476TIP3 H216052 7.146 11.278 21.992 -0.7334 0.5849 0.1848 20477TIP3 OH216053 0.672 3.104 18.357 0.0705 -0.0383 -0.3716 20477TIP3 H116054 0.716 3.060 18.285 -0.4860 0.3397 -0.9514 20477TIP3 H216055 0.743 3.145 18.407 0.6426 -1.9279 0.4343 20478TIP3 OH216056 5.560 3.936 3.052 -0.4646 -0.3072 -0.0884 20478TIP3 H116057 5.503 3.860 3.066 -0.6382 -0.1417 0.1327 20478TIP3 H216058 5.577 3.937 2.958 -0.7355 -0.4245 -0.1396 20479TIP3 OH216059 4.321 4.764 19.966 0.0250 0.1251 -0.1134 20479TIP3 H116060 4.333 4.749 19.873 -1.5677 -0.1222 -0.3173 20479TIP3 H216061 4.337 4.858 19.978 -0.7020 0.3443 -0.8159 20480TIP3 OH216062 8.383 10.247 19.648 -0.3213 0.1051 0.0010 20480TIP3 H116063 8.403 10.294 19.568 -1.0409 0.1946 -0.1328 20480TIP3 H216064 8.439 10.170 19.645 1.1200 1.1046 0.3914 20481TIP3 OH216065 0.825 5.164 18.256 0.3426 0.2879 0.0510 20481TIP3 H116066 0.879 5.210 18.192 0.7193 1.9539 1.4674 20481TIP3 H216067 0.889 5.121 18.314 0.0603 0.1329 0.2496 20482TIP3 OH216068 9.277 4.853 2.361 -0.2081 -0.4418 0.4139 20482TIP3 H116069 9.249 4.773 2.405 0.1723 -1.3254 -0.8865 20482TIP3 H216070 9.370 4.840 2.344 -0.5427 -0.6184 -1.5467 20483TIP3 OH216071 4.141 6.218 0.662 0.5967 0.2864 0.0285 20483TIP3 H116072 4.101 6.289 0.711 0.5301 -0.1260 0.5811 20483TIP3 H216073 4.099 6.221 0.576 0.6178 0.9268 0.0315 20484TIP3 OH216074 4.031 0.111 21.138 -0.0352 0.2770 -0.6839 20484TIP3 H116075 4.001 0.160 21.214 3.4627 1.5713 0.0856 20484TIP3 H216076 3.952 0.094 21.087 -2.5129 -0.2557 2.9186 20485TIP3 OH216077 8.919 9.142 19.306 -0.3642 -0.8231 0.4069 20485TIP3 H116078 8.855 9.120 19.238 -1.1953 -1.2421 1.3093 20485TIP3 H216079 8.896 9.231 19.332 0.1025 -0.5751 -0.0159 20486TIP3 OH216080 1.616 4.142 1.715 -0.3519 -0.5677 0.4397 20486TIP3 H116081 1.609 4.183 1.629 1.6424 0.2832 0.6302 20486TIP3 H216082 1.577 4.055 1.704 -1.3497 0.0249 -0.9418 20487TIP3 OH216083 0.415 4.458 2.422 -0.2318 -0.0527 0.3972 20487TIP3 H116084 0.474 4.490 2.491 -0.0106 1.3221 -0.4020 20487TIP3 H216085 0.328 4.486 2.450 -0.1599 0.3723 0.2056 20488TIP3 OH216086 10.400 6.724 2.869 0.0277 -0.2482 -0.0345 20488TIP3 H116087 10.322 6.724 2.813 -0.1891 -1.4806 0.2440 20488TIP3 H216088 10.409 6.816 2.896 -0.8449 0.0642 -0.7138 20489TIP3 OH216089 8.921 8.146 3.281 -0.0631 -0.4130 -0.2512 20489TIP3 H116090 8.827 8.131 3.289 0.0931 -0.4381 2.1282 20489TIP3 H216091 8.961 8.078 3.335 1.3105 -0.1271 -0.8710 20490TIP3 OH216092 1.628 6.531 19.985 0.4966 0.2062 0.2224 20490TIP3 H116093 1.563 6.501 20.048 0.0286 1.0910 0.1839 20490TIP3 H216094 1.577 6.568 19.913 1.0299 0.9421 0.2031 20491TIP3 OH216095 9.867 0.382 20.817 -0.4967 -0.9931 -0.7052 20491TIP3 H116096 9.933 0.444 20.848 -0.6146 -0.9009 -0.6349 20491TIP3 H216097 9.840 0.416 20.732 0.1880 -1.5235 -1.1384 20492TIP3 OH216098 6.861 2.736 20.259 0.4048 0.0510 0.1559 20492TIP3 H116099 6.945 2.732 20.212 0.7602 1.2801 0.6274 20492TIP3 H216100 6.795 2.715 20.193 0.9101 1.4392 -0.8501 20493TIP3 OH216101 3.575 10.323 21.187 0.2313 0.0255 -0.0426 20493TIP3 H116102 3.663 10.290 21.166 -0.1488 -1.0114 -0.0591 20493TIP3 H216103 3.522 10.245 21.197 -0.7965 0.6534 -0.4434 20494TIP3 OH216104 8.225 8.388 0.499 0.4836 -0.0994 -0.1561 20494TIP3 H116105 8.164 8.389 0.572 -0.6570 -3.2096 -0.8782 20494TIP3 H216106 8.293 8.325 0.524 1.6982 0.9711 -0.6353 20495TIP3 OH216107 6.123 8.685 2.111 -0.1578 1.0819 0.0234 20495TIP3 H116108 6.049 8.679 2.170 -0.2099 1.1070 -0.0397 20495TIP3 H216109 6.142 8.594 2.088 -1.6470 1.1760 -1.7970 20496TIP3 OH216110 5.939 5.654 20.976 -0.5784 0.1155 0.7926 20496TIP3 H116111 5.953 5.746 20.998 0.3071 0.1493 0.1603 20496TIP3 H216112 5.998 5.606 21.035 1.1996 0.1582 -0.8466 20497TIP3 OH216113 6.431 6.082 21.897 0.2629 -0.0408 -0.3007 20497TIP3 H116114 6.357 6.022 21.885 0.4578 -0.0987 -1.2667 20497TIP3 H216115 6.433 6.134 21.817 -0.2100 1.6366 0.7180 20498TIP3 OH216116 2.530 7.478 2.339 0.4732 0.4272 0.1187 20498TIP3 H116117 2.532 7.519 2.426 0.2457 0.6895 0.0008 20498TIP3 H216118 2.522 7.385 2.357 0.1919 0.4977 0.3765 20499TIP3 OH216119 1.524 4.666 0.585 -0.7334 -0.0689 0.3803 20499TIP3 H116120 1.565 4.594 0.633 -2.4036 -0.8143 0.7515 20499TIP3 H216121 1.597 4.723 0.561 0.3633 -0.6546 2.1325 20500TIP3 OH216122 2.743 7.140 1.895 0.3857 -0.4762 -0.0055 20500TIP3 H116123 2.732 7.113 1.804 -0.5274 -1.0293 0.2533 20500TIP3 H216124 2.692 7.221 1.902 1.6908 0.3990 -0.3463 20501TIP3 OH216125 3.729 3.583 3.116 0.7045 -0.4134 -0.0214 20501TIP3 H116126 3.756 3.656 3.060 0.2902 -0.8011 -0.7476 20501TIP3 H216127 3.640 3.563 3.088 0.3358 -0.3550 1.0714 20502TIP3 OH216128 6.412 4.803 0.967 -0.5099 0.6300 0.1774 20502TIP3 H116129 6.446 4.841 1.048 0.3924 -0.5701 0.3952 20502TIP3 H216130 6.321 4.779 0.988 0.0277 -0.6611 1.2174 20503TIP3 OH216131 8.262 5.010 19.736 0.2023 0.4604 0.5104 20503TIP3 H116132 8.260 4.939 19.671 1.5039 0.8574 0.0035 20503TIP3 H216133 8.340 5.060 19.713 0.0890 1.2255 1.7534 20504TIP3 OH216134 7.807 8.856 2.179 -0.6937 -0.0508 0.3211 20504TIP3 H116135 7.852 8.783 2.137 -2.0499 -0.3182 -0.7667 20504TIP3 H216136 7.867 8.930 2.171 -0.2107 -0.5264 -0.5371 20505TIP3 OH216137 10.357 5.516 3.767 -0.4560 -0.0234 -0.6380 20505TIP3 H116138 10.410 5.455 3.819 0.3119 0.3306 -0.9855 20505TIP3 H216139 10.408 5.597 3.767 -1.1209 0.3998 -0.7879 20506TIP3 OH216140 0.986 4.461 0.545 0.3674 -0.0106 -0.0107 20506TIP3 H116141 1.077 4.455 0.517 0.2748 1.4688 -0.7023 20506TIP3 H216142 0.989 4.510 0.627 0.1223 0.8853 -0.5301 20507TIP3 OH216143 9.746 -0.001 2.085 0.2701 0.0463 0.1635 20507TIP3 H116144 9.718 0.088 2.067 1.5239 0.2692 -0.8347 20507TIP3 H216145 9.665 -0.048 2.106 -0.2667 1.6761 1.9859 20508TIP3 OH216146 4.499 2.855 2.292 0.2215 -1.0532 -0.1347 20508TIP3 H116147 4.469 2.766 2.309 -0.3400 -0.9998 -0.7973 20508TIP3 H216148 4.594 2.847 2.282 0.0495 -1.8060 -1.4518 20509TIP3 OH216149 2.124 7.615 18.672 0.1545 1.1520 0.0728 20509TIP3 H116150 2.194 7.622 18.607 -0.8335 -1.5367 -1.4516 20509TIP3 H216151 2.145 7.682 18.738 2.6582 2.2023 -1.6441 20510TIP3 OH216152 3.456 10.062 -0.012 0.2302 0.5020 -0.1993 20510TIP3 H116153 3.432 10.107 0.069 0.8216 0.7103 -0.1364 20510TIP3 H216154 3.534 10.108 -0.044 0.2968 0.1102 -0.6232 20511TIP3 OH216155 9.023 5.202 2.314 -0.5423 0.3321 0.1936 20511TIP3 H116156 8.942 5.252 2.328 -0.1354 1.2338 -0.5659 20511TIP3 H216157 9.075 5.256 2.255 -1.1985 -2.1885 -2.9690 20512TIP3 OH216158 2.379 4.662 22.392 -0.3770 0.2488 -0.6173 20512TIP3 H116159 2.349 4.653 22.301 -0.2833 -0.6582 -0.5688 20512TIP3 H216160 2.299 4.655 22.444 -0.3870 0.3792 -0.6166 20513TIP3 OH216161 3.069 7.746 20.365 0.4574 -0.2145 0.5379 20513TIP3 H116162 2.998 7.731 20.428 0.6307 0.5328 0.9251 20513TIP3 H216163 3.030 7.800 20.297 0.2334 -1.1339 -0.0877 20514TIP3 OH216164 0.330 1.725 3.155 -0.5984 0.0728 0.1805 20514TIP3 H116165 0.310 1.819 3.149 -0.7309 -0.0322 -2.0584 20514TIP3 H216166 0.420 1.721 3.186 -0.9870 0.8867 1.4643 20515TIP3 OH216167 0.996 6.964 22.033 -0.1222 0.3450 0.4115 20515TIP3 H116168 0.950 6.899 22.086 0.4569 -0.1713 0.2895 20515TIP3 H216169 0.976 7.047 22.075 -0.6636 0.0658 0.7199 20516TIP3 OH216170 3.621 10.238 20.508 0.1786 -0.2796 -0.1869 20516TIP3 H116171 3.682 10.183 20.558 0.0437 -1.8188 -1.6279 20516TIP3 H216172 3.676 10.309 20.473 0.3299 0.6404 1.8043 20517TIP3 OH216173 5.116 10.211 21.751 0.0078 0.0652 -0.5821 20517TIP3 H116174 5.105 10.260 21.670 0.1405 3.0705 1.0680 20517TIP3 H216175 5.203 10.236 21.783 0.3939 -1.8680 0.0277 20518TIP3 OH216176 1.361 3.888 22.420 -0.1819 -0.1998 -0.2206 20518TIP3 H116177 1.313 3.935 22.489 0.8009 -1.8486 1.6833 20518TIP3 H216178 1.366 3.951 22.348 -0.4658 1.9522 1.5246 20519TIP3 OH216179 7.695 4.382 20.397 0.2647 0.5526 -0.0603 20519TIP3 H116180 7.730 4.469 20.376 0.8881 0.6312 1.2360 20519TIP3 H216181 7.690 4.337 20.312 -0.6405 2.0435 -0.8443 20520TIP3 OH216182 6.017 4.999 4.305 0.1574 0.3291 -0.6513 20520TIP3 H116183 5.985 4.914 4.333 -2.6259 1.7287 0.7998 20520TIP3 H216184 6.056 5.038 4.384 -1.1392 1.4439 -0.5183 20521TIP3 OH216185 6.540 7.602 21.331 -0.4037 -0.1182 0.2103 20521TIP3 H116186 6.477 7.555 21.276 -1.3021 0.2023 0.9271 20521TIP3 H216187 6.498 7.604 21.417 -1.4150 3.7699 -0.2008 20522TIP3 OH216188 9.589 10.844 1.325 -0.0370 -0.1927 -0.1237 20522TIP3 H116189 9.533 10.766 1.325 -0.0075 -0.2186 0.8608 20522TIP3 H216190 9.568 10.888 1.242 0.9883 -1.9884 -1.4242 20523TIP3 OH216191 5.989 10.185 4.055 0.2377 0.1115 -0.2652 20523TIP3 H116192 5.989 10.236 3.974 -0.7284 -0.4190 -0.6213 20523TIP3 H216193 5.943 10.104 4.032 -1.0604 0.4305 1.0994 20524TIP3 OH216194 11.058 10.599 20.609 -0.1245 0.1514 0.2186 20524TIP3 H116195 11.019 10.522 20.649 -1.9374 0.5715 -0.6463 20524TIP3 H216196 11.041 10.588 20.515 0.0284 1.3638 0.0371 20525TIP3 OH216197 9.232 4.912 2.910 0.8282 -0.1864 0.2372 20525TIP3 H116198 9.279 4.941 2.832 0.1109 -0.7352 -0.4094 20525TIP3 H216199 9.169 4.982 2.928 -1.0723 -1.3233 -1.4672 20526TIP3 OH216200 1.849 9.015 2.009 0.4894 -0.3738 0.7480 20526TIP3 H116201 1.758 9.015 2.040 -0.4342 0.7769 -1.6989 20526TIP3 H216202 1.889 9.089 2.053 -1.2063 2.1488 -1.6419 20527TIP3 OH216203 10.218 8.218 19.525 0.6430 0.1217 -0.1071 20527TIP3 H116204 10.149 8.276 19.493 0.5188 0.1764 0.2665 20527TIP3 H216205 10.176 8.164 19.591 0.3261 -1.5796 -1.6271 20528TIP3 OH216206 4.153 7.357 2.037 -0.3950 0.1094 0.2505 20528TIP3 H116207 4.228 7.401 2.079 0.4395 -0.8291 -0.1948 20528TIP3 H216208 4.146 7.399 1.951 1.4595 -1.6384 -0.8478 20529TIP3 OH216209 8.948 10.332 21.603 -0.0708 0.2982 -0.1512 20529TIP3 H116210 8.902 10.260 21.560 2.0523 -1.6837 0.6291 20529TIP3 H216211 9.005 10.367 21.534 1.6224 -1.3427 0.3071 20530TIP3 OH216212 1.800 11.449 1.818 -0.2477 -0.8786 0.0609 20530TIP3 H116213 1.771 11.539 1.809 -0.4263 -0.7860 1.3118 20530TIP3 H216214 1.852 11.432 1.740 -0.6146 0.1443 -0.4202 20531TIP3 OH216215 2.917 2.665 19.235 -0.1065 -0.0093 0.6008 20531TIP3 H116216 2.824 2.650 19.219 -0.0724 -2.7868 2.3673 20531TIP3 H216217 2.949 2.702 19.153 -2.2129 -1.7279 -1.1533 20532TIP3 OH216218 3.386 2.662 2.454 0.5389 0.2259 0.7986 20532TIP3 H116219 3.294 2.686 2.442 0.9282 0.7512 -1.6339 20532TIP3 H216220 3.421 2.728 2.513 0.4797 3.1468 -2.1708 20533TIP3 OH216221 3.340 0.353 20.876 -0.6110 -0.3806 -0.5285 20533TIP3 H116222 3.308 0.379 20.789 -0.1003 -1.8920 -1.2186 20533TIP3 H216223 3.272 0.293 20.909 -0.6663 -0.0334 -0.0066 20534TIP3 OH216224 9.153 2.305 4.249 0.3746 -0.4153 -0.4659 20534TIP3 H116225 9.090 2.370 4.281 -0.0060 -2.0234 2.3823 20534TIP3 H216226 9.215 2.356 4.197 -0.9649 1.9016 0.0530 20535TIP3 OH216227 7.227 11.278 19.815 0.0327 -0.0225 -0.3043 20535TIP3 H116228 7.145 11.323 19.796 -0.6856 0.1239 2.7371 20535TIP3 H216229 7.283 11.346 19.854 0.5065 -0.7683 0.3433 20536TIP3 OH216230 1.606 7.968 19.814 0.3679 -0.3095 0.0686 20536TIP3 H116231 1.657 8.048 19.826 -0.3011 0.1608 -0.1820 20536TIP3 H216232 1.582 7.968 19.721 1.7073 -1.6265 -0.3302 20537TIP3 OH216233 0.543 6.728 20.022 0.0921 0.3042 -0.1290 20537TIP3 H116234 0.471 6.687 19.974 0.9408 -0.8304 -0.4676 20537TIP3 H216235 0.597 6.655 20.051 0.0958 1.0235 1.7934 20538TIP3 OH216236 7.468 2.481 18.745 0.0590 0.2106 0.1605 20538TIP3 H116237 7.448 2.420 18.675 0.8327 -0.8729 0.8509 20538TIP3 H216238 7.401 2.466 18.811 -0.1617 0.6142 0.0299 20539TIP3 OH216239 2.136 2.442 3.467 -0.2456 -0.1266 -0.1992 20539TIP3 H116240 2.124 2.375 3.400 1.9420 0.6862 -1.5094 20539TIP3 H216241 2.138 2.524 3.419 1.6877 0.4663 0.7849 20540TIP3 OH216242 4.371 2.519 0.477 -0.3792 -0.5727 0.0973 20540TIP3 H116243 4.332 2.489 0.559 -0.0304 -0.8169 0.1766 20540TIP3 H216244 4.303 2.574 0.437 -0.8050 -0.9849 0.2370 20541TIP3 OH216245 4.030 9.515 1.793 0.1988 -1.1735 0.2435 20541TIP3 H116246 4.077 9.477 1.868 -1.1070 -1.1627 1.1011 20541TIP3 H216247 4.096 9.568 1.748 1.5159 -2.6806 0.2652 20542TIP3 OH216248 8.752 3.901 21.601 -0.2324 -0.3010 -0.4985 20542TIP3 H116249 8.760 3.820 21.652 2.7844 0.0447 -0.2212 20542TIP3 H216250 8.763 3.872 21.510 -0.4429 -0.3590 -0.5042 20543TIP3 OH216251 1.287 5.678 3.119 -0.4647 0.3120 0.4050 20543TIP3 H116252 1.325 5.754 3.163 2.4642 -2.3390 2.9682 20543TIP3 H216253 1.247 5.627 3.189 0.8739 -2.2086 -0.5358 20544TIP3 OH216254 0.547 4.552 0.981 0.0910 -0.1346 0.2031 20544TIP3 H116255 0.465 4.586 0.943 1.5268 2.4239 -0.8998 20544TIP3 H216256 0.604 4.538 0.906 1.0036 -0.9539 1.0259 20545TIP3 OH216257 11.383 5.755 19.883 -0.1018 -0.4225 0.0170 20545TIP3 H116258 11.288 5.766 19.883 -0.0523 0.0895 -0.9314 20545TIP3 H216259 11.409 5.769 19.792 1.0807 1.2012 0.5574 20546TIP3 OH216260 5.554 10.677 1.732 0.5095 0.7263 -0.1134 20546TIP3 H116261 5.522 10.765 1.713 -2.3759 -0.4583 -1.2281 20546TIP3 H216262 5.549 10.631 1.648 2.5343 -0.4104 0.3158 20547TIP3 OH216263 8.553 9.257 20.464 -0.1961 0.1710 -0.5055 20547TIP3 H116264 8.466 9.271 20.501 0.0834 -1.0198 0.6912 20547TIP3 H216265 8.540 9.190 20.397 -0.1522 -0.3360 -0.0180 20548TIP3 OH216266 0.288 6.550 22.318 -0.0903 -0.5117 -0.3653 20548TIP3 H116267 0.233 6.627 22.335 0.9013 0.0672 0.2770 20548TIP3 H216268 0.282 6.498 22.397 -1.7941 -1.7937 -1.2626 20549TIP3 OH216269 5.603 9.945 20.787 -0.4363 -0.1802 0.6912 20549TIP3 H116270 5.581 9.853 20.798 -0.7915 0.1290 3.0508 20549TIP3 H216271 5.598 9.982 20.875 2.2622 1.5485 0.2529 20550TIP3 OH216272 6.234 4.118 1.164 0.2679 -0.2707 -0.5753 20550TIP3 H116273 6.171 4.178 1.206 -0.3008 -0.8323 -0.6122 20550TIP3 H216274 6.192 4.032 1.169 2.3714 -1.2767 2.2831 20551TIP3 OH216275 8.135 6.701 0.595 -0.4823 -0.2215 -0.1910 20551TIP3 H116276 8.134 6.614 0.554 0.3778 -0.2452 -0.1903 20551TIP3 H216277 8.200 6.750 0.544 -0.7804 0.3458 -0.0324 20552TIP3 OH216278 7.917 7.687 0.459 -0.5324 -0.0498 -0.0859 20552TIP3 H116279 7.844 7.694 0.520 -2.1245 -3.3074 -1.3964 20552TIP3 H216280 7.889 7.736 0.382 0.2156 1.5640 0.6202 20553TIP3 OH216281 5.408 8.428 0.642 -0.4721 -0.6814 -0.3807 20553TIP3 H116282 5.476 8.458 0.581 0.0471 -0.5087 0.2683 20553TIP3 H216283 5.362 8.359 0.594 0.4707 -1.1379 -0.6643 20554TIP3 OH216284 2.582 4.865 22.349 0.0474 0.5992 0.7208 20554TIP3 H116285 2.525 4.789 22.338 1.3247 -0.2248 -0.5219 20554TIP3 H216286 2.522 4.937 22.369 -1.2537 -0.5622 1.1578 20555TIP3 OH216287 1.196 9.817 22.258 -0.0199 -0.2285 0.0284 20555TIP3 H116288 1.240 9.757 22.199 1.3250 -1.5434 2.2293 20555TIP3 H216289 1.261 9.836 22.326 -2.0312 -0.2536 2.0714 20556TIP3 OH216290 6.685 2.775 21.299 -0.0051 -0.0139 -0.0160 20556TIP3 H116291 6.769 2.730 21.287 0.6611 0.8028 1.2845 20556TIP3 H216292 6.709 2.868 21.306 -1.1341 0.3431 -0.6065 20557TIP3 OH216293 6.130 7.761 3.704 0.2231 -0.5822 -0.6727 20557TIP3 H116294 6.194 7.691 3.715 1.0106 0.0175 -1.2887 20557TIP3 H216295 6.130 7.807 3.787 1.4063 0.0650 -1.0127 20558TIP3 OH216296 9.009 8.296 19.166 -0.0031 0.1168 -0.4003 20558TIP3 H116297 8.930 8.277 19.114 -0.9625 -1.0008 1.3597 20558TIP3 H216298 9.070 8.335 19.104 -1.6075 0.1533 -2.0320 20559TIP3 OH216299 2.893 2.867 19.421 0.6021 -0.1852 -0.3024 20559TIP3 H116300 2.910 2.819 19.502 -1.2818 -0.4824 -0.0205 20559TIP3 H216301 2.927 2.810 19.352 1.0120 -0.5587 0.1963 20560TIP3 OH216302 7.734 4.859 3.104 -0.7235 0.5559 -0.1506 20560TIP3 H116303 7.747 4.912 3.026 -2.4486 1.8653 0.3978 20560TIP3 H216304 7.819 4.819 3.120 -0.4365 -0.1751 -2.9650 20561TIP3 OH216305 3.801 4.408 0.260 -0.4480 -0.3373 -0.2359 20561TIP3 H116306 3.716 4.365 0.254 -0.3184 -1.0981 2.2060 20561TIP3 H216307 3.803 4.445 0.348 1.9273 -0.7476 -0.0482 20562TIP3 OH216308 4.285 9.420 2.176 0.0605 0.2953 0.2690 20562TIP3 H116309 4.331 9.445 2.256 -0.1423 -0.2453 0.5622 20562TIP3 H216310 4.201 9.464 2.181 -0.0950 -0.0267 0.5356 20563TIP3 OH216311 8.414 4.965 20.290 -0.4751 0.4099 -0.0300 20563TIP3 H116312 8.368 5.048 20.299 -0.0326 0.7870 -1.1241 20563TIP3 H216313 8.410 4.944 20.197 -0.7768 -0.9202 0.2499 20564TIP3 OH216314 8.538 1.237 22.023 0.4553 -0.0207 0.2394 20564TIP3 H116315 8.589 1.292 22.081 -0.5366 1.2513 -0.0514 20564TIP3 H216316 8.455 1.223 22.069 -0.2296 0.7639 -0.7055 20565TIP3 OH216317 2.755 11.501 2.887 -0.2573 -0.1731 -0.2882 20565TIP3 H116318 2.745 11.420 2.936 0.7638 0.6723 1.4027 20565TIP3 H216319 2.767 11.473 2.796 1.1609 -1.9635 0.3987 20566TIP3 OH216320 10.573 3.238 3.279 -0.3750 -0.1762 0.0198 20566TIP3 H116321 10.636 3.253 3.349 -2.6549 0.1914 2.1645 20566TIP3 H216322 10.580 3.145 3.258 1.3569 0.0150 -0.3568 20567TIP3 OH216323 1.232 10.738 2.573 0.2498 -0.3995 -0.3028 20567TIP3 H116324 1.327 10.750 2.572 0.0962 1.2431 0.3509 20567TIP3 H216325 1.210 10.722 2.665 -0.3010 1.8597 0.0460 20568TIP3 OH216326 1.095 2.627 1.495 0.5445 -0.1264 -0.2146 20568TIP3 H116327 1.184 2.609 1.525 0.3423 0.2059 0.6123 20568TIP3 H216328 1.060 2.689 1.559 0.3018 1.0947 -1.4690 20569TIP3 OH216329 9.053 1.057 2.303 0.1736 -0.4705 -0.2584 20569TIP3 H116330 9.043 1.060 2.398 1.2937 -0.3367 -0.1321 20569TIP3 H216331 9.108 1.132 2.282 -2.3891 1.2158 -1.3751 20570TIP3 OH216332 4.245 2.678 21.375 -0.2606 -0.2515 -0.3104 20570TIP3 H116333 4.181 2.683 21.447 -0.7475 3.4919 -0.7722 20570TIP3 H216334 4.319 2.630 21.412 -2.0843 -2.0746 1.2610 20571TIP3 OH216335 9.460 10.414 2.886 -0.0433 -1.0809 -0.0072 20571TIP3 H116336 9.419 10.388 2.969 -0.8397 -1.1136 -0.3958 20571TIP3 H216337 9.433 10.345 2.824 2.0840 -2.0959 0.1063 20572TIP3 OH216338 4.421 6.887 21.344 0.0362 0.1744 -0.2724 20572TIP3 H116339 4.446 6.950 21.277 -1.1394 1.4855 0.4560 20572TIP3 H216340 4.501 6.870 21.392 0.8510 -0.6339 -1.8510 20573TIP3 OH216341 4.701 6.700 3.393 0.2908 0.3368 0.6815 20573TIP3 H116342 4.648 6.740 3.462 0.5192 2.3230 -0.2380 20573TIP3 H216343 4.640 6.690 3.319 0.2744 -0.9581 0.8354 20574TIP3 OH216344 9.084 3.260 0.068 -0.1204 0.0904 0.0967 20574TIP3 H116345 9.146 3.294 0.134 -2.3107 -0.8343 2.8262 20574TIP3 H216346 9.002 3.306 0.087 -1.2878 -1.5279 -0.7900 20575TIP3 OH216347 3.654 0.064 2.252 0.3291 -0.1156 0.2040 20575TIP3 H116348 3.617 0.136 2.201 1.3023 0.1860 -0.1097 20575TIP3 H216349 3.631 -0.015 2.204 0.4142 0.0947 -0.1834 20576TIP3 OH216350 9.872 8.563 0.580 0.5358 -0.3405 0.3877 20576TIP3 H116351 9.790 8.613 0.583 0.8761 0.2423 0.1154 20576TIP3 H216352 9.920 8.590 0.659 1.0604 0.3755 -0.1568 20577TIP3 OH216353 7.877 1.164 20.017 -0.1903 0.8837 -0.0759 20577TIP3 H116354 7.865 1.187 20.109 1.3664 0.9036 0.1472 20577TIP3 H216355 7.969 1.182 20.000 -0.3779 0.5399 -1.5504 20578TIP3 OH216356 6.543 7.375 21.604 -0.3775 0.1703 0.3351 20578TIP3 H116357 6.521 7.459 21.563 -2.9106 -0.4200 0.2983 20578TIP3 H216358 6.465 7.353 21.656 1.3153 -0.8586 2.5830 20579TIP3 OH216359 8.257 4.358 1.078 0.0824 0.2438 -0.4961 20579TIP3 H116360 8.247 4.392 0.989 2.4548 -2.7612 -2.1253 20579TIP3 H216361 8.351 4.343 1.087 -0.0444 0.7684 2.7224 20580TIP3 OH216362 2.440 1.836 19.138 -0.3325 0.0242 0.0666 20580TIP3 H116363 2.455 1.793 19.054 -0.6969 0.6412 -0.3185 20580TIP3 H216364 2.503 1.909 19.140 -0.9897 0.5985 -0.0988 20581TIP3 OH216365 4.700 3.241 4.282 -0.4517 -0.0518 -0.6920 20581TIP3 H116366 4.749 3.188 4.219 2.3767 -0.5325 1.6781 20581TIP3 H216367 4.608 3.229 4.257 0.4486 -0.4895 -4.3777 20582TIP3 OH216368 7.613 4.134 0.138 -0.6234 0.3126 0.5031 20582TIP3 H116369 7.707 4.134 0.152 -0.5673 -0.3034 0.1417 20582TIP3 H216370 7.594 4.051 0.095 -1.3049 0.5151 0.3876 20583TIP3 OH216371 1.515 5.608 21.959 -0.2232 0.0139 -0.2384 20583TIP3 H116372 1.491 5.516 21.945 0.1334 -0.0134 -0.7169 20583TIP3 H216373 1.440 5.657 21.925 -0.4382 -0.1024 0.0697 20584TIP3 OH216374 3.673 1.556 19.932 0.5852 0.2317 -0.3549 20584TIP3 H116375 3.679 1.593 19.844 1.0326 -2.4963 -1.6029 20584TIP3 H216376 3.625 1.474 19.919 1.1293 -0.4951 1.8573 20585TIP3 OH216377 10.844 7.086 0.249 -0.0949 -0.4859 -0.1589 20585TIP3 H116378 10.899 7.013 0.276 -0.0417 0.2548 1.9669 20585TIP3 H216379 10.861 7.154 0.315 -1.6342 0.7040 -0.9138 20586TIP3 OH216380 2.383 4.837 21.029 0.2822 -0.2556 -0.4840 20586TIP3 H116381 2.370 4.930 21.050 -0.3390 -0.0941 -1.5142 20586TIP3 H216382 2.296 4.798 21.041 0.3729 -0.5477 -0.7622 20587TIP3 OH216383 2.989 7.646 20.798 0.0510 -0.0428 0.5860 20587TIP3 H116384 2.940 7.646 20.880 0.5934 -1.2853 0.9324 20587TIP3 H216385 3.076 7.678 20.822 0.1637 -0.2552 0.4611 20588TIP3 OH216386 6.508 2.601 21.382 -0.4301 0.9204 -0.1370 20588TIP3 H116387 6.563 2.532 21.416 -1.2888 0.0399 -0.4936 20588TIP3 H216388 6.569 2.669 21.354 0.6325 -0.7695 -2.2057 20589TIP3 OH216389 5.701 9.213 20.888 0.0026 -0.3538 -0.1919 20589TIP3 H116390 5.720 9.161 20.810 -1.1655 1.4290 -1.7463 20589TIP3 H216391 5.742 9.298 20.870 0.6089 -0.2364 1.6181 20590TIP3 OH216392 9.398 3.232 19.259 0.0798 0.5382 -0.2907 20590TIP3 H116393 9.463 3.183 19.207 -0.7895 0.2819 -1.1625 20590TIP3 H216394 9.372 3.304 19.202 0.4983 1.3652 0.5457 20591TIP3 OH216395 5.108 8.118 1.169 0.0968 -0.1859 -0.4548 20591TIP3 H116396 5.142 8.089 1.254 -2.3103 -1.3562 0.1994 20591TIP3 H216397 5.037 8.178 1.191 -2.2249 -2.3817 -1.4699 20592TIP3 OH216398 10.950 7.385 0.111 0.0300 0.1927 0.2505 20592TIP3 H116399 10.862 7.410 0.139 0.9872 1.3455 2.4567 20592TIP3 H216400 10.985 7.335 0.185 0.5654 -2.0704 -1.4138 20593TIP3 OH216401 7.450 5.355 20.675 0.3783 -0.0399 0.5492 20593TIP3 H116402 7.535 5.366 20.632 0.4203 0.0820 0.6642 20593TIP3 H216403 7.464 5.283 20.737 0.3102 -0.2358 0.3383 20594TIP3 OH216404 1.826 4.065 22.262 -0.0102 0.1873 -0.1194 20594TIP3 H116405 1.851 4.139 22.206 1.8731 -0.3780 -0.1057 20594TIP3 H216406 1.872 3.990 22.225 -2.6591 -1.2568 -0.7378 20595TIP3 OH216407 2.739 4.893 21.380 0.7146 0.1831 -0.0199 20595TIP3 H116408 2.725 4.921 21.290 0.5095 1.3908 0.3785 20595TIP3 H216409 2.689 4.812 21.387 -0.5243 0.8746 -0.5639 20596TIP3 OH216410 10.425 4.942 22.517 0.2106 -0.1977 0.2420 20596TIP3 H116411 10.457 5.004 22.452 -1.0659 1.9556 1.5660 20596TIP3 H216412 10.345 4.906 22.479 -0.1742 0.5527 0.3340 20597TIP3 OH216413 4.693 10.211 21.785 0.0121 0.1567 0.1052 20597TIP3 H116414 4.628 10.261 21.832 -0.1781 0.7141 -0.7259 20597TIP3 H216415 4.679 10.233 21.693 0.2238 -1.0657 -0.2445 20598TIP3 OH216416 0.365 1.105 2.077 0.0105 -0.6967 -0.5117 20598TIP3 H116417 0.440 1.082 2.131 -0.0718 0.2556 0.0352 20598TIP3 H216418 0.377 1.198 2.057 -2.0119 0.0422 1.2840 20599TIP3 OH216419 8.123 4.389 4.099 -0.2442 0.5877 -0.7702 20599TIP3 H116420 8.148 4.447 4.027 0.6681 2.2530 0.7937 20599TIP3 H216421 8.187 4.407 4.167 -0.3008 -1.8805 0.0267 20600TIP3 OH216422 3.219 9.435 20.062 0.3410 0.1955 -0.0272 20600TIP3 H116423 3.185 9.524 20.077 -0.6547 -0.0482 -0.7228 20600TIP3 H216424 3.265 9.442 19.978 -0.1237 -0.0365 -0.3065 20601TIP3 OH216425 8.114 1.437 2.711 -0.1650 0.1944 0.3282 20601TIP3 H116426 8.081 1.527 2.709 -0.8398 -0.0464 -1.6378 20601TIP3 H216427 8.096 1.403 2.623 -1.6539 -2.4899 1.5459 20602TIP3 OH216428 3.718 10.146 22.435 -0.1199 -0.6747 0.3911 20602TIP3 H116429 3.791 10.083 22.441 -1.2052 -1.9807 0.2720 20602TIP3 H216430 3.694 10.145 22.342 -0.3049 -0.2528 0.4354 20603TIP3 OH216431 9.393 3.980 1.737 -0.3176 -0.3404 0.6227 20603TIP3 H116432 9.390 3.910 1.802 -1.6630 0.0743 1.0387 20603TIP3 H216433 9.394 3.935 1.653 -0.9188 -0.8725 0.8914 20604TIP3 OH216434 1.711 5.602 19.793 -0.3605 -0.6012 -0.0721 20604TIP3 H116435 1.780 5.588 19.728 0.7069 1.0258 0.6569 20604TIP3 H216436 1.719 5.527 19.853 0.7947 -0.4292 0.0050 20605TIP3 OH216437 4.248 11.404 1.012 0.1915 -0.0277 -0.3276 20605TIP3 H116438 4.173 11.436 0.962 0.4171 1.8691 0.4631 20605TIP3 H216439 4.219 11.404 1.103 1.0993 0.6219 -0.0211 20606TIP3 OH216440 10.088 7.983 18.772 -0.0894 0.2807 -0.4227 20606TIP3 H116441 10.082 7.909 18.712 -1.7074 1.3548 -1.6557 20606TIP3 H216442 10.180 8.010 18.769 0.4050 -1.3029 -0.3620 20607TIP3 OH216443 7.109 1.228 1.323 0.0789 0.1122 -0.1193 20607TIP3 H116444 7.087 1.281 1.246 1.5080 0.9530 0.0347 20607TIP3 H216445 7.057 1.148 1.311 -1.1151 0.9818 -1.0137 20608TIP3 OH216446 2.121 10.459 0.768 -0.1058 -0.4800 -1.0113 20608TIP3 H116447 2.038 10.482 0.809 -0.4463 0.0399 -1.9512 20608TIP3 H216448 2.142 10.534 0.713 2.4711 0.6956 1.3394 20609TIP3 OH216449 1.656 10.051 19.815 -0.1578 0.3847 0.1570 20609TIP3 H116450 1.716 10.119 19.845 -1.3716 0.6496 2.1187 20609TIP3 H216451 1.607 10.092 19.744 1.9328 0.1334 -1.5485 20610TIP3 OH216452 10.669 9.039 3.567 0.0995 0.1240 -0.4975 20610TIP3 H116453 10.747 9.082 3.533 0.6622 0.3181 0.9877 20610TIP3 H216454 10.685 8.946 3.553 0.7591 0.1406 0.1217 20611TIP3 OH216455 10.072 2.573 4.100 -0.1729 -0.2188 0.2719 20611TIP3 H116456 10.036 2.661 4.112 -2.5651 -0.7772 -1.9677 20611TIP3 H216457 10.166 2.583 4.118 -0.0528 3.1764 -1.4262 20612TIP3 OH216458 9.217 6.247 20.158 0.5138 -0.3152 -0.0671 20612TIP3 H116459 9.277 6.316 20.128 -0.0546 -0.2912 -1.1997 20612TIP3 H216460 9.267 6.199 20.224 1.3930 0.3687 -0.2138 20613TIP3 OH216461 5.541 9.307 2.651 -0.1557 -0.2659 -0.0775 20613TIP3 H116462 5.561 9.361 2.728 0.8042 0.1172 -0.5880 20613TIP3 H216463 5.626 9.273 2.623 -0.6024 -1.0591 -0.4921 20614TIP3 OH216464 0.515 5.183 20.221 -0.3330 -0.3154 0.1804 20614TIP3 H116465 0.427 5.201 20.254 -0.2488 1.1409 -0.2891 20614TIP3 H216466 0.567 5.258 20.251 0.1362 0.1588 -1.6884 20615TIP3 OH216467 3.937 6.679 3.886 0.1469 0.3351 0.4575 20615TIP3 H116468 4.009 6.641 3.836 -0.7054 -2.9118 1.4620 20615TIP3 H216469 3.975 6.696 3.972 0.3121 1.0083 0.2571 20616TIP3 OH216470 4.547 8.906 3.038 0.4840 -0.2735 -0.2008 20616TIP3 H116471 4.610 8.869 2.976 2.6076 2.0007 0.4304 20616TIP3 H216472 4.463 8.900 2.993 1.5440 -1.0328 -2.2091 20617TIP3 OH216473 0.434 4.143 21.286 0.3003 0.1667 -0.0082 20617TIP3 H116474 0.340 4.131 21.293 0.2881 -1.4544 -1.9898 20617TIP3 H216475 0.445 4.227 21.242 -0.3667 -0.7828 -2.0940 20618TIP3 OH216476 3.817 9.967 22.260 -0.2663 -0.2629 -0.0274 20618TIP3 H116477 3.810 9.961 22.165 -1.8998 0.8808 -0.0347 20618TIP3 H216478 3.861 9.887 22.286 -1.4931 -1.5311 -1.6117 20619TIP3 OH216479 9.743 2.449 0.364 -0.5663 0.3432 -0.4682 20619TIP3 H116480 9.772 2.454 0.455 -0.9739 0.8240 -0.3622 20619TIP3 H216481 9.741 2.355 0.345 3.0415 0.2795 -1.1361 20620TIP3 OH216482 5.321 2.947 2.673 -0.2494 -0.1232 -0.1599 20620TIP3 H116483 5.309 3.012 2.742 0.9334 0.5465 -0.5503 20620TIP3 H216484 5.326 2.863 2.719 -1.5470 0.0655 0.3705 20621TIP3 OH216485 0.724 6.397 3.621 -0.1715 -0.0243 -0.0049 20621TIP3 H116486 0.663 6.402 3.547 0.6379 -2.7861 -0.9611 20621TIP3 H216487 0.676 6.347 3.688 0.9652 -2.3837 -0.8324 20622TIP3 OH216488 4.862 2.766 3.477 0.5898 0.1786 0.0457 20622TIP3 H116489 4.893 2.854 3.499 1.4902 -0.0431 -0.2874 20622TIP3 H216490 4.851 2.767 3.382 -0.1855 0.1702 0.1293 20623TIP3 OH216491 5.362 1.119 0.441 0.3399 0.0552 0.4751 20623TIP3 H116492 5.273 1.148 0.463 -0.5828 -1.3615 -1.1566 20623TIP3 H216493 5.393 1.073 0.519 -1.1542 -1.1383 0.4075 20624TIP3 OH216494 5.987 0.845 0.147 0.3933 0.2071 -0.7427 20624TIP3 H116495 5.944 0.924 0.180 -0.6836 -0.2169 -1.1014 20624TIP3 H216496 5.916 0.783 0.131 0.9554 0.0346 -2.8852 20625TIP3 OH216497 5.150 4.177 20.737 0.7354 -0.1584 -0.1569 20625TIP3 H116498 5.107 4.169 20.651 0.1966 -0.9816 0.1701 20625TIP3 H216499 5.234 4.219 20.718 0.8364 -0.7675 -1.1645 20626TIP3 OH216500 1.656 6.212 20.304 -0.0611 0.3943 0.1786 20626TIP3 H116501 1.600 6.158 20.248 1.2919 0.2815 -1.1330 20626TIP3 H216502 1.604 6.227 20.383 -0.9398 -1.8111 0.0880 20627TIP3 OH216503 0.895 5.730 20.323 -0.4360 0.2138 -0.2239 20627TIP3 H116504 0.981 5.711 20.362 0.1773 0.4961 -1.4151 20627TIP3 H216505 0.838 5.662 20.360 1.1796 -2.6130 -2.4900 20628TIP3 OH216506 5.350 7.564 19.501 0.3532 -0.0353 0.2393 20628TIP3 H116507 5.297 7.507 19.556 -0.0890 -0.4066 -0.5529 20628TIP3 H216508 5.382 7.632 19.560 -0.6726 -0.0349 0.8159 20629TIP3 OH216509 2.662 10.551 1.596 0.2306 -0.0319 0.2578 20629TIP3 H116510 2.634 10.631 1.639 -1.7548 -0.2831 -0.4723 20629TIP3 H216511 2.584 10.495 1.595 0.5782 -0.6049 -2.3121 20630TIP3 OH216512 3.449 8.085 20.547 -0.2874 0.0884 0.4460 20630TIP3 H116513 3.378 8.142 20.577 1.1421 1.1516 1.9718 20630TIP3 H216514 3.492 8.134 20.477 -0.7223 -0.3166 -0.1066 20631TIP3 OH216515 6.872 10.646 2.923 0.2074 0.5634 -0.2954 20631TIP3 H116516 6.824 10.580 2.974 -0.2130 0.6574 -0.5692 20631TIP3 H216517 6.958 10.605 2.907 0.5308 0.7303 0.9105 20632TIP3 OH216518 8.497 4.561 21.958 -0.6398 -0.1102 -0.3129 20632TIP3 H116519 8.518 4.474 21.923 0.4245 0.5903 -1.5094 20632TIP3 H216520 8.445 4.603 21.890 -0.0232 0.6576 -0.3284 20633TIP3 OH216521 7.441 3.860 0.693 0.2326 0.2970 -0.5894 20633TIP3 H116522 7.503 3.789 0.710 0.9685 0.6556 -1.7071 20633TIP3 H216523 7.491 3.940 0.708 0.2958 0.6001 -2.1965 20634TIP3 OH216524 8.612 2.896 3.414 0.6629 0.1933 -0.9968 20634TIP3 H116525 8.566 2.872 3.494 -0.1406 -1.7316 -1.9621 20634TIP3 H216526 8.670 2.968 3.440 -0.1521 0.1612 1.1044 20635TIP3 OH216527 2.220 0.232 20.142 0.1897 0.1784 -0.1579 20635TIP3 H116528 2.274 0.165 20.101 -3.4926 -2.3535 -1.3628 20635TIP3 H216529 2.218 0.304 20.079 0.0878 -0.8218 -1.3287 20636TIP3 OH216530 3.849 9.460 19.314 0.1244 -0.4748 -0.0353 20636TIP3 H116531 3.808 9.469 19.228 0.3446 -1.3586 -0.2422 20636TIP3 H216532 3.941 9.483 19.299 -0.0973 0.6280 0.2407 20637TIP3 OH216533 10.028 3.176 2.210 -0.6727 0.3753 -0.1983 20637TIP3 H116534 9.958 3.157 2.273 -1.7301 0.7278 -1.2349 20637TIP3 H216535 10.068 3.257 2.244 -0.5693 0.0197 0.5526 20638TIP3 OH216536 4.175 8.157 2.605 -0.2333 -0.0721 -0.3157 20638TIP3 H116537 4.130 8.205 2.674 1.8087 1.6137 -0.0451 20638TIP3 H216538 4.242 8.107 2.650 -0.6736 -1.1884 -0.8560 20639TIP3 OH216539 9.711 9.358 3.193 1.1071 0.0088 -0.0544 20639TIP3 H116540 9.781 9.306 3.153 -0.4135 -1.6844 -0.6559 20639TIP3 H216541 9.737 9.367 3.284 1.8171 -1.1096 -0.1274 20640TIP3 OH216542 0.078 9.308 20.128 0.3939 0.4157 -0.3703 20640TIP3 H116543 0.017 9.329 20.198 -0.8032 0.4422 -1.3830 20640TIP3 H216544 0.054 9.367 20.056 1.1393 -0.0630 -1.0391 20641TIP3 OH216545 5.126 1.239 3.907 0.2751 0.0261 -0.5071 20641TIP3 H116546 5.208 1.191 3.922 1.6865 2.5456 0.3594 20641TIP3 H216547 5.131 1.313 3.967 -2.5114 0.4646 -0.7093 20642TIP3 OH216548 5.384 4.455 2.651 -0.3163 -0.5091 -0.2331 20642TIP3 H116549 5.409 4.542 2.682 -1.9248 -0.4219 0.9796 20642TIP3 H216550 5.290 4.462 2.633 -0.2572 -1.7211 -1.1706 20643TIP3 OH216551 9.981 0.317 20.113 0.2392 0.1803 0.5297 20643TIP3 H116552 10.019 0.404 20.125 -0.5910 0.5955 0.2021 20643TIP3 H216553 10.043 0.258 20.156 0.0815 1.0739 2.0171 20644TIP3 OH216554 2.156 10.711 1.065 -0.1939 -0.0252 -0.9812 20644TIP3 H116555 2.084 10.651 1.045 -1.1874 0.9924 -0.5926 20644TIP3 H216556 2.235 10.661 1.046 -1.0006 -0.6268 -3.0949 20645TIP3 OH216557 1.914 2.867 19.455 0.0855 0.0927 0.3879 20645TIP3 H116558 2.001 2.900 19.430 0.5637 -0.4120 1.3597 20645TIP3 H216559 1.932 2.789 19.507 -0.8533 1.2324 2.5504 20646TIP3 OH216560 2.041 8.850 0.075 -0.6528 -0.0658 -0.6159 20646TIP3 H116561 2.090 8.913 0.128 -0.5166 -0.2560 -0.5128 20646TIP3 H216562 2.026 8.894 -0.008 -2.5940 1.0211 0.2442 20647TIP3 OH216563 3.393 3.782 0.239 -0.3677 -0.3792 -0.3702 20647TIP3 H116564 3.476 3.750 0.203 -1.7247 -3.6650 -0.9358 20647TIP3 H216565 3.328 3.760 0.172 -1.8147 1.7245 0.2376 20648TIP3 OH216566 1.884 10.562 22.453 -0.2067 -0.1932 -0.2171 20648TIP3 H116567 1.790 10.565 22.435 0.1059 -2.9702 -3.0975 20648TIP3 H216568 1.899 10.474 22.487 1.5258 -0.3334 -1.2371 20649TIP3 OH216569 0.164 9.866 0.975 0.2590 -0.2597 -0.1870 20649TIP3 H116570 0.152 9.940 0.915 -2.3344 -0.6373 -0.2392 20649TIP3 H216571 0.142 9.902 1.061 0.2882 -0.6359 -0.0245 20650TIP3 OH216572 9.819 2.188 21.557 0.7053 0.2618 -0.2722 20650TIP3 H116573 9.869 2.214 21.635 -0.3289 -0.0414 0.5099 20650TIP3 H216574 9.730 2.177 21.588 0.1412 0.7514 -1.6435 20651TIP3 OH216575 0.172 2.511 1.708 -0.3285 -0.5192 -0.9309 20651TIP3 H116576 0.186 2.471 1.623 -0.5458 0.6923 -1.5536 20651TIP3 H216577 0.244 2.477 1.762 -0.1524 -1.2429 -1.5949 20652TIP3 OH216578 11.297 0.563 1.128 0.2427 -0.5208 0.0888 20652TIP3 H116579 11.318 0.511 1.205 -0.1901 -0.9748 -0.1032 20652TIP3 H216580 11.312 0.654 1.156 -0.8915 -0.6104 1.0158 20653TIP3 OH216581 3.560 7.203 0.067 0.2667 -0.2572 0.0926 20653TIP3 H116582 3.621 7.168 0.132 -0.0680 -0.2954 0.3912 20653TIP3 H216583 3.585 7.160 -0.015 0.5323 -0.3989 0.2452 20654TIP3 OH216584 11.504 4.953 22.313 -0.0821 0.4268 0.8363 20654TIP3 H116585 11.523 5.041 22.282 0.6834 0.5663 1.6530 20654TIP3 H216586 11.512 4.897 22.236 2.1817 0.6929 0.8141 20655TIP3 OH216587 2.643 0.900 20.418 -0.0613 -0.6053 0.3198 20655TIP3 H116588 2.655 0.831 20.353 1.2382 -2.2103 2.1480 20655TIP3 H216589 2.595 0.969 20.371 0.0734 -2.0096 -2.0586 20656TIP3 OH216590 6.893 0.291 18.605 -0.4834 -0.3764 -0.1699 20656TIP3 H116591 6.929 0.219 18.657 1.1848 -1.3319 -2.4943 20656TIP3 H216592 6.966 0.351 18.593 -1.3663 0.8066 0.1606 20657TIP3 OH216593 2.167 4.045 19.708 -0.4584 -0.0837 -0.4762 20657TIP3 H116594 2.102 3.976 19.719 0.0382 -0.5218 -0.2422 20657TIP3 H216595 2.204 4.057 19.796 -0.4114 0.3570 -0.5500 20658TIP3 OH216596 5.654 1.646 19.280 0.1451 0.2061 0.2645 20658TIP3 H116597 5.707 1.567 19.269 -2.3500 -1.5523 -0.0050 20658TIP3 H216598 5.620 1.638 19.369 -0.8884 0.4589 -0.1042 20659TIP3 OH216599 0.186 6.432 2.747 -0.0484 0.5155 -0.2068 20659TIP3 H116600 0.181 6.516 2.701 -1.1555 1.1794 1.0832 20659TIP3 H216601 0.103 6.389 2.727 -0.2576 0.5280 0.6038 20660TIP3 OH216602 8.110 3.034 1.121 -0.4929 0.1231 0.2968 20660TIP3 H116603 8.073 3.085 1.194 -0.5354 0.2098 0.2143 20660TIP3 H216604 8.035 3.006 1.070 -0.5512 -0.9034 0.9141 20661TIP3 OH216605 4.645 5.561 3.060 -0.4322 -0.6597 -0.3230 20661TIP3 H116606 4.636 5.620 2.985 0.2410 -1.3035 -0.9287 20661TIP3 H216607 4.739 5.547 3.069 -0.4994 -0.5904 0.6561 20662TIP3 OH216608 6.243 1.105 21.152 -0.5509 0.3407 -0.0365 20662TIP3 H116609 6.324 1.136 21.190 -0.8606 -0.2689 1.1524 20662TIP3 H216610 6.270 1.037 21.090 0.0122 1.9104 -1.5925 20663TIP3 OH216611 5.520 3.057 3.765 -0.7487 0.0472 0.0124 20663TIP3 H116612 5.583 3.023 3.829 -0.9871 -0.6777 -0.1348 20663TIP3 H216613 5.554 3.028 3.680 -0.7983 0.4306 -0.1419 20664TIP3 OH216614 0.961 9.690 22.296 0.0041 0.1522 -0.1473 20664TIP3 H116615 1.049 9.721 22.275 -0.5063 0.3861 -2.2395 20664TIP3 H216616 0.972 9.596 22.309 0.4510 -0.0062 -1.4479 20665TIP3 OH216617 5.421 3.455 0.366 0.2463 -1.1259 0.2391 20665TIP3 H116618 5.511 3.486 0.364 0.3935 -1.6019 -1.1042 20665TIP3 H216619 5.421 3.383 0.430 0.7463 -0.9461 0.4434 20666TIP3 OH216620 5.796 2.407 20.625 -0.0389 0.0349 -0.1562 20666TIP3 H116621 5.719 2.450 20.587 1.8822 2.2723 -1.8856 20666TIP3 H216622 5.780 2.313 20.614 -1.2457 0.4881 -3.3226 20667TIP3 OH216623 8.180 7.579 0.448 -0.0926 0.0114 0.6159 20667TIP3 H116624 8.204 7.614 0.362 -0.6366 -0.7796 0.1245 20667TIP3 H216625 8.090 7.607 0.461 0.3191 1.0100 1.4079 20668TIP3 OH216626 1.613 4.404 2.242 0.8061 -1.1109 -0.3593 20668TIP3 H116627 1.703 4.373 2.229 0.7331 -1.6719 0.3979 20668TIP3 H216628 1.562 4.325 2.257 0.3546 -0.7299 0.1432 20669TIP3 OH216629 7.224 0.381 1.323 0.2010 0.1898 0.1432 20669TIP3 H116630 7.299 0.345 1.277 0.3255 0.6921 -0.0563 20669TIP3 H216631 7.148 0.337 1.285 0.3027 0.6062 -0.5496 20670TIP3 OH216632 4.053 5.567 19.851 -0.3299 -0.2890 0.0605 20670TIP3 H116633 4.034 5.563 19.944 0.1156 -0.5473 0.1417 20670TIP3 H216634 3.969 5.586 19.810 -0.7463 -1.2982 0.4175 20671TIP3 OH216635 10.071 3.651 19.927 -0.4970 -0.5122 0.0178 20671TIP3 H116636 10.070 3.565 19.886 1.1099 -0.4825 -0.1463 20671TIP3 H216637 10.135 3.701 19.876 -1.4991 0.8288 0.0290 20672TIP3 OH216638 11.442 5.541 20.685 -0.2768 -0.4178 -0.1663 20672TIP3 H116639 11.357 5.557 20.645 -1.0582 0.2743 1.6770 20672TIP3 H216640 11.499 5.608 20.649 -0.6233 -0.5576 -1.0088 20673TIP3 OH216641 4.855 6.631 3.593 0.2617 0.1035 0.5898 20673TIP3 H116642 4.937 6.675 3.570 2.1251 -2.8432 0.9678 20673TIP3 H216643 4.797 6.647 3.519 0.2741 4.0227 1.2144 20674TIP3 OH216644 4.838 1.276 20.636 -0.1649 -0.2927 0.1329 20674TIP3 H116645 4.746 1.272 20.611 0.2063 0.2341 -1.3698 20674TIP3 H216646 4.872 1.188 20.619 0.1153 0.0893 -1.4454 20675TIP3 OH216647 1.186 2.430 19.755 0.1031 -0.3010 0.5827 20675TIP3 H116648 1.170 2.521 19.778 -1.9411 0.0601 -1.8796 20675TIP3 H216649 1.101 2.387 19.768 0.5701 -1.4410 0.0014 20676TIP3 OH216650 6.469 11.010 3.769 -1.0215 0.6797 -0.3250 20676TIP3 H116651 6.479 11.103 3.792 -1.1051 0.8674 -1.0225 20676TIP3 H216652 6.375 10.995 3.770 -0.9667 0.3445 0.7459 20677TIP3 OH216653 -0.003 7.103 20.232 -0.0372 0.4464 -0.6981 20677TIP3 H116654 0.007 7.166 20.303 1.8062 1.5398 -1.8601 20677TIP3 H216655 0.074 7.046 20.239 -1.1365 -1.0600 -0.3191 20678TIP3 OH216656 5.628 2.924 3.545 -0.3392 -0.5503 -0.3655 20678TIP3 H116657 5.676 2.842 3.554 -1.3172 -1.3631 -2.0457 20678TIP3 H216658 5.691 2.985 3.508 0.3610 -0.5423 0.7849 20679TIP3 OH216659 5.277 10.689 2.469 0.2344 -0.0658 -0.1026 20679TIP3 H116660 5.302 10.616 2.526 -0.2416 -0.5267 -0.4820 20679TIP3 H216661 5.292 10.767 2.522 -0.5791 -0.5076 0.8007 20680TIP3 OH216662 7.390 6.509 3.964 -0.5004 -0.1064 -0.3491 20680TIP3 H116663 7.347 6.446 4.022 -1.0240 0.8344 0.3070 20680TIP3 H216664 7.482 6.505 3.990 -0.5539 -0.4783 -0.1968 20681TIP3 OH216665 10.918 4.204 19.961 -0.4384 0.0348 -0.4797 20681TIP3 H116666 10.992 4.177 20.016 -0.2670 1.2302 -0.0943 20681TIP3 H216667 10.920 4.299 19.963 -0.8879 0.1007 -1.9761 20682TIP3 OH216668 6.058 0.044 0.066 0.2593 -0.6184 -0.1755 20682TIP3 H116669 6.023 -0.037 0.104 -0.1630 0.2929 1.4675 20682TIP3 H216670 5.987 0.108 0.075 0.7562 0.0727 -0.9995 20683TIP3 OH216671 6.310 6.640 22.212 0.2942 0.1084 -0.8131 20683TIP3 H116672 6.305 6.559 22.162 0.3688 -0.1059 -0.4777 20683TIP3 H216673 6.392 6.633 22.261 -1.8790 -1.8500 2.9977 20684TIP3 OH216674 6.662 6.407 2.519 -0.1778 -0.6241 -0.2086 20684TIP3 H116675 6.623 6.491 2.542 1.0294 0.0831 -0.6516 20684TIP3 H216676 6.601 6.367 2.458 -0.1725 0.4915 -0.9624 20685TIP3 OH216677 1.908 3.560 20.099 0.1029 -0.0463 -0.0436 20685TIP3 H116678 1.922 3.480 20.049 -2.8478 -0.5681 -0.2115 20685TIP3 H216679 1.923 3.534 20.190 -1.5984 -1.0741 -0.0135 20686TIP3 OH216680 5.937 4.031 1.519 0.1605 0.1484 0.1257 20686TIP3 H116681 6.001 4.088 1.562 -0.6684 0.9332 0.3655 20686TIP3 H216682 5.942 3.948 1.567 1.0874 0.1484 0.0483 20687TIP3 OH216683 1.380 8.368 0.478 -0.3257 -0.3572 0.0930 20687TIP3 H116684 1.337 8.342 0.396 -1.9280 0.3588 0.6525 20687TIP3 H216685 1.421 8.452 0.458 -0.4183 -0.3517 -0.0768 20688TIP3 OH216686 6.095 4.283 2.417 -0.2677 0.0266 -0.8680 20688TIP3 H116687 6.108 4.269 2.511 0.7672 -0.5264 -1.0717 20688TIP3 H216688 6.090 4.378 2.407 0.1325 0.1136 -0.3026 20689TIP3 OH216689 3.508 11.101 19.437 -0.0397 0.4098 -0.5404 20689TIP3 H116690 3.519 11.009 19.411 -1.3919 0.0790 -0.0421 20689TIP3 H216691 3.586 11.145 19.402 0.4738 -0.8564 -1.0794 20690TIP3 OH216692 1.471 1.905 2.702 0.0179 0.3326 0.2183 20690TIP3 H116693 1.412 1.838 2.668 0.6810 0.1772 -0.6535 20690TIP3 H216694 1.419 1.986 2.697 -0.7776 -0.0878 1.2602 20691TIP3 OH216695 0.362 8.638 19.067 -0.0491 -0.6327 -0.2137 20691TIP3 H116696 0.354 8.545 19.046 -0.1010 -0.4571 -0.9926 20691TIP3 H216697 0.422 8.672 19.001 1.3995 -0.4579 1.1446 20692TIP3 OH216698 4.405 3.372 22.212 0.0289 0.4931 -0.1411 20692TIP3 H116699 4.359 3.434 22.155 1.2258 -0.6958 -2.5394 20692TIP3 H216700 4.337 3.340 22.272 -1.0830 2.4608 -0.2640 20693TIP3 OH216701 4.669 6.851 19.995 -0.1267 0.1382 -0.1304 20693TIP3 H116702 4.700 6.911 19.926 -1.3459 -1.3728 -2.1221 20693TIP3 H216703 4.709 6.767 19.973 -2.6776 -1.0399 -0.7462 20694TIP3 OH216704 11.031 3.230 0.869 -0.4254 0.1783 0.2239 20694TIP3 H116705 11.079 3.217 0.950 -0.8274 0.3370 0.4905 20694TIP3 H216706 10.989 3.316 0.879 0.7789 0.9096 -0.7974 20695TIP3 OH216707 1.695 6.400 0.197 0.0782 -0.0468 0.4112 20695TIP3 H116708 1.747 6.471 0.234 1.3890 -1.2410 0.9796 20695TIP3 H216709 1.736 6.320 0.232 -0.2258 -1.1552 -1.5872 20696TIP3 OH216710 3.011 0.176 1.895 0.9880 0.2853 -0.2832 20696TIP3 H116711 3.070 0.148 1.965 0.2036 1.4136 0.8732 20696TIP3 H216712 3.013 0.104 1.832 3.7067 0.3484 -0.3944 20697TIP3 OH216713 4.725 2.446 21.154 -0.5301 -0.3980 -0.0925 20697TIP3 H116714 4.633 2.470 21.139 -1.1331 -2.2785 0.3159 20697TIP3 H216715 4.746 2.386 21.082 0.2264 -0.3746 0.0963 20698TIP3 OH216716 3.095 7.489 22.392 0.6752 -0.0669 0.0031 20698TIP3 H116717 3.024 7.508 22.332 1.1424 -0.8980 -0.8474 20698TIP3 H216718 3.058 7.427 22.455 0.3654 0.3107 0.1972 20699TIP3 OH216719 0.511 1.810 1.226 0.5478 0.4304 -0.2444 20699TIP3 H116720 0.580 1.876 1.218 1.7079 -0.6769 0.3101 20699TIP3 H216721 0.529 1.749 1.155 -0.1948 0.4150 -0.4224 20700TIP3 OH216722 5.598 2.501 21.094 -0.2643 0.4218 -0.1572 20700TIP3 H116723 5.595 2.588 21.054 0.1096 0.2752 -0.5100 20700TIP3 H216724 5.689 2.473 21.082 0.1158 0.7637 1.6170 20701TIP3 OH216725 0.240 8.404 19.938 0.0216 0.2393 0.2041 20701TIP3 H116726 0.146 8.410 19.952 -0.0117 0.7334 -0.2064 20701TIP3 H216727 0.277 8.401 20.026 -0.2740 1.8116 0.4106 20702TIP3 OH216728 5.808 11.504 18.492 0.3673 -0.0127 0.5866 20702TIP3 H116729 5.782 11.415 18.517 2.8424 -0.7283 0.8495 20702TIP3 H216730 5.746 11.528 18.424 -1.0497 -1.4949 1.2725 20703TIP3 OH216731 7.441 2.811 20.207 -0.0408 -0.1267 -0.2631 20703TIP3 H116732 7.385 2.768 20.272 0.4518 -0.1774 0.1294 20703TIP3 H216733 7.503 2.862 20.259 2.2976 -2.4880 -0.5503 20704TIP3 OH216734 9.319 2.164 3.327 -0.5434 -0.6084 0.1460 20704TIP3 H116735 9.228 2.160 3.358 -1.2928 -1.0136 -1.9280 20704TIP3 H216736 9.361 2.088 3.366 -0.7078 0.2513 2.1350 20705TIP3 OH216737 2.148 9.173 1.769 -0.1177 0.6284 -0.4402 20705TIP3 H116738 2.172 9.233 1.698 0.0472 -0.4487 -1.3174 20705TIP3 H216739 2.061 9.201 1.795 -0.9707 -0.1110 -2.3526 20706TIP3 OH216740 8.265 0.955 0.990 0.1174 -0.0130 0.0320 20706TIP3 H116741 8.235 0.864 0.984 -0.0817 0.0916 -0.6800 20706TIP3 H216742 8.185 1.007 0.978 0.5453 0.2666 -1.7956 20707TIP3 OH216743 10.081 3.644 1.858 0.0296 -0.3014 0.2759 20707TIP3 H116744 9.992 3.678 1.870 0.1981 -0.4423 2.2800 20707TIP3 H216745 10.132 3.685 1.928 1.1210 -1.6602 0.3167 20708TIP3 OH216746 3.604 2.472 21.421 -0.0374 1.0935 0.2013 20708TIP3 H116747 3.574 2.499 21.508 2.1404 2.6047 0.5428 20708TIP3 H216748 3.690 2.512 21.411 0.8120 -1.0120 -1.7196 20709TIP3 OH216749 11.326 7.100 20.839 0.7646 0.2542 -0.4500 20709TIP3 H116750 11.337 7.047 20.919 0.1915 -0.5129 -0.8608 20709TIP3 H216751 11.232 7.112 20.832 0.8412 0.6301 -0.8167 20710TIP3 OH216752 1.005 4.411 19.775 -0.5609 0.2003 0.9814 20710TIP3 H116753 0.985 4.390 19.866 -0.1089 -0.2367 0.9839 20710TIP3 H216754 0.926 4.382 19.727 -0.1860 -1.0168 1.0569 20711TIP3 OH216755 9.811 3.669 20.262 0.2114 0.4423 -0.1854 20711TIP3 H116756 9.747 3.599 20.270 1.2678 -0.7105 -1.5006 20711TIP3 H216757 9.759 3.750 20.266 -1.0571 -0.3942 0.9758 20712TIP3 OH216758 6.266 5.266 20.241 0.0931 -0.5019 0.2307 20712TIP3 H116759 6.243 5.230 20.155 0.2594 -1.4137 0.5571 20712TIP3 H216760 6.182 5.292 20.278 -0.3334 -2.6065 0.8769 20713TIP3 OH216761 2.528 10.362 0.345 -0.0194 0.9823 0.1518 20713TIP3 H116762 2.476 10.336 0.421 -1.2695 0.9415 -0.6859 20713TIP3 H216763 2.508 10.455 0.333 -1.2150 0.5919 -1.1417 20714TIP3 OH216764 4.700 5.288 19.451 0.5809 -0.0168 -0.3439 20714TIP3 H116765 4.639 5.244 19.392 -0.6983 1.0737 0.1329 20714TIP3 H216766 4.778 5.232 19.451 -0.6317 -1.7680 -0.4647 20715TIP3 OH216767 8.261 8.657 2.655 -0.1412 -0.1395 0.1726 20715TIP3 H116768 8.333 8.695 2.604 -0.2700 0.8130 0.6793 20715TIP3 H216769 8.192 8.723 2.652 -0.4204 -0.3919 0.9555 20716TIP3 OH216770 1.768 9.915 2.504 -0.9699 -0.4066 -0.6435 20716TIP3 H116771 1.755 9.966 2.584 -0.4997 1.0860 -1.4749 20716TIP3 H216772 1.689 9.862 2.495 -1.1502 -0.3710 0.6398 20717TIP3 OH216773 6.607 3.591 1.605 -0.3001 0.2314 -0.0046 20717TIP3 H116774 6.608 3.496 1.592 0.5619 0.1630 0.5537 20717TIP3 H216775 6.686 3.610 1.655 -1.3178 1.0391 1.3620 20718TIP3 OH216776 9.034 10.631 1.998 0.4450 0.0064 0.0937 20718TIP3 H116777 9.104 10.686 2.032 -0.3556 0.7789 0.5475 20718TIP3 H216778 9.040 10.640 1.903 1.3128 -0.3982 0.1042 20719TIP3 OH216779 11.237 4.528 22.365 -0.4472 0.3493 -0.0005 20719TIP3 H116780 11.210 4.509 22.275 -0.1185 -0.7739 0.1327 20719TIP3 H216781 11.333 4.517 22.364 -0.2057 2.1376 0.0612 20720TIP3 OH216782 3.709 11.097 1.171 0.3759 -0.4653 -0.3052 20720TIP3 H116783 3.709 11.188 1.141 0.6350 -0.8531 -1.5300 20720TIP3 H216784 3.801 11.071 1.171 0.2086 -1.1109 -1.2006 20721TIP3 OH216785 7.883 3.252 3.124 0.5057 -0.6311 -0.1849 20721TIP3 H116786 7.856 3.234 3.035 0.6188 -4.4073 0.4084 20721TIP3 H216787 7.803 3.243 3.176 0.3635 1.8721 0.1818 20722TIP3 OH216788 1.881 3.072 21.576 -0.1312 0.0044 -0.6995 20722TIP3 H116789 1.950 3.024 21.531 -1.0590 -0.9427 -1.1495 20722TIP3 H216790 1.926 3.120 21.645 0.9898 -0.4990 -1.0673 20723TIP3 OH216791 7.941 2.246 2.490 -0.5118 0.1940 0.0369 20723TIP3 H116792 8.025 2.231 2.533 -1.5260 -1.9077 1.4065 20723TIP3 H216793 7.961 2.244 2.397 0.7511 -1.9110 0.3017 20724TIP3 OH216794 5.534 5.382 4.343 0.6415 -0.3308 -0.1065 20724TIP3 H116795 5.595 5.348 4.408 2.0836 0.0364 -1.2308 20724TIP3 H216796 5.511 5.470 4.374 1.0767 -0.2749 0.0554 20725TIP3 OH216797 7.637 4.656 2.666 0.2003 -0.5421 -0.3379 20725TIP3 H116798 7.706 4.699 2.617 -0.4077 0.4927 -0.3094 20725TIP3 H216799 7.558 4.668 2.613 -0.4086 0.3310 0.7323 20726TIP3 OH216800 6.706 4.537 1.762 -0.2494 0.0388 0.1796 20726TIP3 H116801 6.758 4.512 1.839 -1.4267 -0.3872 0.8544 20726TIP3 H216802 6.655 4.459 1.741 -2.1233 1.0261 0.7885 20727TIP3 OH216803 9.262 7.421 18.640 0.1410 0.1354 0.7062 20727TIP3 H116804 9.300 7.348 18.591 -0.4530 0.4299 -0.2293 20727TIP3 H216805 9.168 7.414 18.623 0.1740 1.8785 -0.5229 20728TIP3 OH216806 5.494 4.131 0.824 -0.2832 -0.5324 -0.1160 20728TIP3 H116807 5.467 4.181 0.747 -0.5655 0.7044 0.7552 20728TIP3 H216808 5.580 4.097 0.801 0.0994 0.6950 -0.6084 20729TIP3 OH216809 9.977 10.895 2.385 -0.0867 0.0439 0.5389 20729TIP3 H116810 9.897 10.947 2.381 -1.7898 -2.2238 2.1029 20729TIP3 H216811 9.994 10.871 2.294 -0.9789 0.8688 0.1316 20730TIP3 OH216812 4.568 10.616 20.227 -0.0715 -0.2718 0.6526 20730TIP3 H116813 4.549 10.531 20.189 -1.9404 1.1636 -1.9873 20730TIP3 H216814 4.482 10.655 20.243 0.6621 1.9333 -0.3514 20731TIP3 OH216815 9.277 9.678 22.296 -0.3499 0.2679 0.3596 20731TIP3 H116816 9.275 9.641 22.384 1.1463 -1.9984 -0.4810 20731TIP3 H216817 9.334 9.755 22.303 0.6341 -0.5233 1.1549 20732TIP3 OH216818 2.116 2.265 22.051 -0.2407 -0.1685 0.2337 20732TIP3 H116819 2.079 2.186 22.011 -0.1107 0.2189 -0.6700 20732TIP3 H216820 2.125 2.242 22.144 -0.9775 -0.9233 0.1328 20733TIP3 OH216821 6.858 4.383 1.593 -0.5284 -0.0798 0.0082 20733TIP3 H116822 6.827 4.376 1.503 -0.1054 2.2431 -0.3761 20733TIP3 H216823 6.826 4.468 1.623 0.0141 -0.4577 1.7895 20734TIP3 OH216824 4.523 2.553 20.691 0.4496 -0.7526 -0.4282 20734TIP3 H116825 4.527 2.621 20.624 1.3995 -1.3285 -0.9847 20734TIP3 H216826 4.579 2.585 20.762 -0.2774 -0.3006 -0.0514 20735TIP3 OH216827 6.758 4.891 21.404 -0.3138 -0.2089 -0.4194 20735TIP3 H116828 6.788 4.811 21.447 1.1064 0.0048 -0.9330 20735TIP3 H216829 6.665 4.876 21.386 -0.5711 -0.9144 1.2900 20736TIP3 OH216830 4.760 0.700 20.389 0.4175 -0.0306 -0.3865 20736TIP3 H116831 4.724 0.692 20.301 2.5097 -0.6848 -1.2506 20736TIP3 H216832 4.841 0.751 20.377 1.8501 -1.9062 0.7705 20737TIP3 OH216833 6.717 8.715 22.198 -0.0326 -0.5305 -0.1844 20737TIP3 H116834 6.745 8.737 22.109 -0.4662 0.7904 -0.0135 20737TIP3 H216835 6.798 8.715 22.249 0.0362 0.2380 -0.2861 20738TIP3 OH216836 6.754 1.959 3.316 0.0453 -0.0280 -0.0191 20738TIP3 H116837 6.749 1.905 3.395 0.4799 -0.4843 -0.3005 20738TIP3 H216838 6.782 2.045 3.349 0.8940 -0.3944 0.2584 20739TIP3 OH216839 10.069 7.309 2.299 -0.4249 0.4870 0.1737 20739TIP3 H116840 10.018 7.229 2.311 0.6926 -0.1539 0.8217 20739TIP3 H216841 10.017 7.361 2.238 -0.9292 -0.9515 -0.6859 20740TIP3 OH216842 7.247 6.702 0.455 0.3844 -0.6642 0.1223 20740TIP3 H116843 7.186 6.751 0.510 1.3308 -0.4152 0.9867 20740TIP3 H216844 7.332 6.712 0.499 1.0426 -1.0291 -1.0229 20741TIP3 OH216845 3.483 1.375 1.507 -0.0749 0.0227 -0.4790 20741TIP3 H116846 3.533 1.439 1.556 0.7566 -1.8720 1.3104 20741TIP3 H216847 3.548 1.318 1.466 -0.7413 -1.0753 -0.0763 20742TIP3 OH216848 4.734 5.761 1.244 -0.9512 -0.4854 -0.0926 20742TIP3 H116849 4.816 5.716 1.222 -1.4134 -1.0856 -0.6398 20742TIP3 H216850 4.679 5.694 1.283 -0.9519 0.0746 0.8938 20743TIP3 OH216851 3.362 3.838 19.664 -0.3517 0.1460 -0.0694 20743TIP3 H116852 3.364 3.772 19.733 1.6350 1.0319 0.8113 20743TIP3 H216853 3.270 3.862 19.656 -0.8586 -1.3626 0.9162 20744TIP3 OH216854 0.253 9.486 20.918 -0.2744 0.5786 -0.0360 20744TIP3 H116855 0.293 9.405 20.887 0.1829 1.3531 -1.5299 20744TIP3 H216856 0.223 9.464 21.007 -0.3226 -1.2669 -0.4552 20745TIP3 OH216857 6.469 10.863 20.214 -0.0688 0.3360 -0.4347 20745TIP3 H116858 6.439 10.808 20.286 1.0425 1.1967 0.7103 20745TIP3 H216859 6.389 10.884 20.165 -1.1781 1.3972 1.7026 20746TIP3 OH216860 4.863 3.076 3.485 0.6599 -0.0396 -0.2118 20746TIP3 H116861 4.772 3.073 3.455 0.2950 1.5161 0.6699 20746TIP3 H216862 4.857 3.087 3.579 1.7177 2.3576 -0.3659 20747TIP3 OH216863 5.268 11.472 2.118 -0.2194 -0.1261 0.3532 20747TIP3 H116864 5.359 11.499 2.104 -0.4885 0.9423 0.6092 20747TIP3 H216865 5.255 11.481 2.213 -0.4523 -0.7508 0.3861 20748TIP3 OH216866 8.732 8.558 2.732 -0.0652 0.8118 0.7620 20748TIP3 H116867 8.698 8.483 2.781 0.6929 0.2984 0.5304 20748TIP3 H216868 8.707 8.635 2.784 -0.8657 0.4004 0.9922 20749TIP3 OH216869 10.598 8.391 0.719 -0.1093 -0.2202 0.0449 20749TIP3 H116870 10.513 8.434 0.714 -0.8608 -1.5792 0.6764 20749TIP3 H216871 10.625 8.402 0.810 -0.5574 -1.4919 0.3517 20750TIP3 OH216872 5.183 11.179 2.814 0.3257 0.2509 -0.5169 20750TIP3 H116873 5.139 11.113 2.868 1.4956 -2.5813 -2.7560 20750TIP3 H216874 5.113 11.216 2.760 -0.3178 0.7896 0.6360 20751TIP3 OH216875 6.142 9.898 1.158 0.1392 -0.2680 -0.2260 20751TIP3 H116876 6.205 9.869 1.224 0.5125 0.3062 -0.3186 20751TIP3 H216877 6.056 9.878 1.196 0.3555 -0.2316 0.2977 20752TIP3 OH216878 3.586 9.247 19.291 -0.3444 0.1668 -0.0017 20752TIP3 H116879 3.525 9.192 19.242 0.4787 -0.9846 0.2200 20752TIP3 H216880 3.670 9.201 19.284 -0.0400 0.3863 1.8009 20753TIP3 OH216881 0.440 5.819 3.426 -0.0116 0.2383 -0.8974 20753TIP3 H116882 0.365 5.803 3.483 0.6419 -0.7710 -0.2808 20753TIP3 H216883 0.443 5.744 3.368 0.9837 -0.1595 -0.3686 20754TIP3 OH216884 8.368 10.951 0.051 0.0890 0.2102 -0.9439 20754TIP3 H116885 8.458 10.922 0.065 0.6106 2.7184 1.8572 20754TIP3 H216886 8.375 11.024 -0.009 0.3000 1.8363 0.9654 20755TIP3 OH216887 8.793 11.357 20.971 0.1771 0.3823 -0.2918 20755TIP3 H116888 8.837 11.442 20.962 0.5836 0.0729 -1.4959 20755TIP3 H216889 8.838 11.314 21.044 1.5861 0.2655 -1.1962 20756TIP3 OH216890 3.050 9.444 3.445 0.2881 -0.4485 0.3020 20756TIP3 H116891 3.092 9.480 3.523 1.4793 -0.0668 -0.4779 20756TIP3 H216892 3.122 9.430 3.384 -0.9772 4.4472 -2.8776 20757TIP3 OH216893 6.620 7.536 19.871 0.0196 -0.0170 0.3482 20757TIP3 H116894 6.547 7.516 19.929 0.8413 0.1640 1.4775 20757TIP3 H216895 6.619 7.631 19.863 0.3658 0.0187 0.6931 20758TIP3 OH216896 6.390 7.926 3.765 -0.3377 -0.4257 -0.2708 20758TIP3 H116897 6.331 8.000 3.778 1.4412 1.3608 -1.7806 20758TIP3 H216898 6.341 7.867 3.708 -1.3856 0.0776 0.0819 20759TIP3 OH216899 0.684 6.170 0.511 0.3918 -0.5178 -0.1427 20759TIP3 H116900 0.699 6.173 0.605 -0.6838 -1.4364 0.0822 20759TIP3 H216901 0.620 6.100 0.499 -0.5136 0.4899 -1.4249 20760TIP3 OH216902 4.612 5.775 2.872 -0.0497 -0.6564 0.2090 20760TIP3 H116903 4.661 5.759 2.792 1.2740 -3.5799 1.4349 20760TIP3 H216904 4.659 5.845 2.917 0.7167 -0.7646 -0.4082 20761TIP3 OH216905 5.907 6.210 3.867 0.6612 0.2195 -0.1108 20761TIP3 H116906 5.942 6.144 3.807 1.1347 -0.1057 0.5121 20761TIP3 H216907 5.815 6.188 3.877 -0.0256 1.6362 -2.5161 20762TIP3 OH216908 9.222 2.147 3.670 0.7103 -0.0618 0.2996 20762TIP3 H116909 9.160 2.082 3.701 0.3351 0.2003 0.1061 20762TIP3 H216910 9.270 2.102 3.600 -1.1019 0.5504 -1.4312 20763TIP3 OH216911 0.503 11.237 0.999 0.6217 0.0359 0.2807 20763TIP3 H116912 0.448 11.163 0.976 -0.8596 0.8494 1.0126 20763TIP3 H216913 0.503 11.238 1.095 0.7329 0.8967 0.2809 20764TIP3 OH216914 7.083 6.160 0.370 0.0030 0.3992 -0.5000 20764TIP3 H116915 7.067 6.066 0.363 0.0125 0.3782 -0.2525 20764TIP3 H216916 7.076 6.179 0.463 2.5836 0.1733 -0.1939 20765TIP3 OH216917 2.298 6.207 2.980 0.6252 -0.1948 -0.3033 20765TIP3 H116918 2.326 6.183 2.892 0.6621 -0.0776 -0.3232 20765TIP3 H216919 2.212 6.247 2.967 1.0108 0.6164 -0.3789 20766TIP3 OH216920 9.299 4.418 19.453 -0.2590 0.7700 0.2278 20766TIP3 H116921 9.255 4.350 19.401 -0.0916 1.8769 -1.4276 20766TIP3 H216922 9.261 4.409 19.541 -0.3475 -1.3457 0.0278 20767TIP3 OH216923 11.380 8.644 1.873 -0.6873 -0.6036 0.7397 20767TIP3 H116924 11.431 8.578 1.826 -0.5893 0.5401 -0.8489 20767TIP3 H216925 11.313 8.671 1.810 -1.1111 0.3613 1.5820 20768TIP3 OH216926 9.954 6.230 22.279 0.3484 -0.0545 -0.1284 20768TIP3 H116927 10.031 6.222 22.222 0.9017 -0.1863 0.6287 20768TIP3 H216928 9.981 6.190 22.362 -0.9916 -1.3912 -0.2838 20769TIP3 OH216929 7.745 6.018 20.347 -0.4657 -0.2607 0.0566 20769TIP3 H116930 7.799 5.939 20.353 -0.7944 -0.6782 -1.8485 20769TIP3 H216931 7.716 6.020 20.256 -2.2020 0.9277 0.5973 20770TIP3 OH216932 2.341 7.759 2.717 0.1947 0.7331 -0.1717 20770TIP3 H116933 2.424 7.798 2.745 0.2459 0.9562 -0.6135 20770TIP3 H216934 2.360 7.722 2.630 0.0399 0.0731 0.0673 20771TIP3 OH216935 1.380 1.120 1.469 0.1828 -0.0560 -0.5795 20771TIP3 H116936 1.430 1.171 1.405 1.9135 -2.1991 -1.0585 20771TIP3 H216937 1.442 1.105 1.541 -0.9831 0.2931 0.5328 20772TIP3 OH216938 0.949 9.145 19.459 0.1224 -0.4353 -0.1765 20772TIP3 H116939 0.935 9.236 19.433 1.8210 0.1502 0.8444 20772TIP3 H216940 1.042 9.129 19.443 -0.4626 -2.5472 -1.9015 20773TIP3 OH216941 8.889 9.292 21.245 -0.0084 0.1467 1.0048 20773TIP3 H116942 8.809 9.336 21.217 0.6281 0.9320 0.3703 20773TIP3 H216943 8.952 9.363 21.258 1.3228 -0.5920 -0.9439 20774TIP3 OH216944 10.617 0.876 20.778 -0.4160 0.4573 -0.1494 20774TIP3 H116945 10.596 0.967 20.800 2.0755 0.9394 0.5808 20774TIP3 H216946 10.678 0.883 20.705 -0.7483 -0.6886 -0.5598 20775TIP3 OH216947 2.035 9.430 3.486 0.4621 -0.0310 0.0503 20775TIP3 H116948 1.979 9.370 3.534 -0.4639 0.2835 -0.6201 20775TIP3 H216949 2.091 9.470 3.553 2.3378 -2.8465 0.3565 20776TIP3 OH216950 6.253 5.748 21.202 0.2570 -0.0925 0.3051 20776TIP3 H116951 6.192 5.821 21.198 0.7658 0.4383 1.7881 20776TIP3 H216952 6.198 5.672 21.220 -0.2711 -0.1222 -1.2451 20777TIP3 OH216953 3.131 5.344 20.916 0.0396 0.2050 0.1541 20777TIP3 H116954 3.143 5.284 20.843 0.2161 -1.3817 1.4319 20777TIP3 H216955 3.218 5.348 20.958 -0.0255 1.1838 0.2135 20778TIP3 OH216956 7.811 0.799 20.265 0.6238 -0.2157 -0.3356 20778TIP3 H116957 7.761 0.781 20.186 -0.8494 2.8557 -0.2343 20778TIP3 H216958 7.884 0.853 20.235 -0.0719 1.1661 0.3723 20779TIP3 OH216959 3.629 5.318 3.312 0.7836 0.0410 -0.3359 20779TIP3 H116960 3.627 5.343 3.220 0.0209 -1.2902 -0.7031 20779TIP3 H216961 3.537 5.312 3.337 0.9354 -1.5286 -0.0495 20780TIP3 OH216962 0.645 0.753 2.264 -0.8444 0.2734 0.0130 20780TIP3 H116963 0.608 0.700 2.193 1.3403 2.1053 -2.7209 20780TIP3 H216964 0.704 0.693 2.311 -0.9808 -0.5629 -0.8576 20781TIP3 OH216965 7.168 9.541 2.688 -0.0180 0.5749 0.0908 20781TIP3 H116966 7.200 9.539 2.778 1.9895 -1.1891 -0.5846 20781TIP3 H216967 7.072 9.547 2.696 0.1269 0.5926 2.3068 20782TIP3 OH216968 10.828 10.672 19.310 0.0355 -0.3213 0.2365 20782TIP3 H116969 10.856 10.587 19.276 0.5665 -0.1235 0.1629 20782TIP3 H216970 10.753 10.696 19.255 -0.3953 -0.9357 0.5398 20783TIP3 OH216971 3.988 9.790 1.508 -0.2350 0.3603 0.2825 20783TIP3 H116972 3.945 9.873 1.485 1.7627 1.0729 -1.2715 20783TIP3 H216973 3.917 9.727 1.516 -1.9643 2.3987 2.6632 20784TIP3 OH216974 4.837 0.124 21.095 0.3147 0.3302 -0.2111 20784TIP3 H116975 4.906 0.188 21.112 -0.4749 1.4605 -1.0897 20784TIP3 H216976 4.834 0.118 20.999 -0.8524 0.3654 -0.1844 20785TIP3 OH216977 4.982 2.378 21.768 0.0965 -0.4963 -0.0216 20785TIP3 H116978 5.010 2.421 21.849 0.7763 1.3809 -1.1982 20785TIP3 H216979 4.889 2.402 21.760 0.2496 0.0163 -0.2365 20786TIP3 OH216980 5.710 7.909 21.516 -0.9144 0.0006 0.3010 20786TIP3 H116981 5.676 7.920 21.605 -0.2604 -0.1167 0.5732 20786TIP3 H216982 5.798 7.944 21.520 -1.6607 2.1769 -0.9205 20787TIP3 OH216983 7.013 7.638 20.975 -0.1432 -0.3711 0.3458 20787TIP3 H116984 6.922 7.635 21.002 0.1270 -1.8244 1.1969 20787TIP3 H216985 7.061 7.593 21.045 1.1639 -0.0704 -0.3135 20788TIP3 OH216986 8.657 3.534 1.954 0.0924 0.0923 0.0234 20788TIP3 H116987 8.705 3.610 1.986 0.0306 -1.0653 3.2215 20788TIP3 H216988 8.726 3.471 1.931 0.1957 -0.5385 1.9081 20789TIP3 OH216989 1.164 3.836 20.138 -0.1542 0.3218 -0.0406 20789TIP3 H116990 1.131 3.898 20.203 1.1058 0.7362 0.2209 20789TIP3 H216991 1.186 3.890 20.062 0.8520 0.1947 0.1507 20790TIP3 OH216992 6.301 11.137 2.356 -0.3284 -0.0395 1.0910 20790TIP3 H116993 6.390 11.143 2.320 -1.1316 4.6353 -0.8453 20790TIP3 H216994 6.308 11.179 2.442 -0.6743 0.8539 0.7000 20791TIP3 OH216995 10.424 10.462 0.474 0.0991 -0.2653 0.2661 20791TIP3 H116996 10.507 10.456 0.520 0.6165 -1.7317 -0.7681 20791TIP3 H216997 10.448 10.464 0.381 -0.7366 5.0631 -0.1768 20792TIP3 OH216998 9.712 7.255 19.859 -0.2193 0.9473 0.0743 20792TIP3 H116999 9.665 7.223 19.936 -0.8663 1.7938 0.0485 20792TIP3 H217000 9.671 7.208 19.786 -1.7184 2.3358 -0.0478 20793TIP3 OH217001 11.500 11.105 3.152 -1.3323 0.5572 0.1420 20793TIP3 H117002 11.447 11.109 3.073 -0.8290 0.3381 -0.2099 20793TIP3 H217003 11.590 11.109 3.121 -0.9706 -2.7907 0.3972 20794TIP3 OH217004 6.012 9.319 21.089 -0.4015 0.3464 0.7969 20794TIP3 H117005 6.083 9.258 21.110 -0.5415 0.8397 2.8955 20794TIP3 H217006 6.013 9.324 20.994 0.6359 -1.7110 0.6388 20795TIP3 OH217007 11.243 3.666 1.274 0.0016 -0.8579 -0.6963 20795TIP3 H117008 11.165 3.611 1.284 0.4432 -1.4559 -0.5084 20795TIP3 H217009 11.209 3.750 1.241 -0.9713 -0.3947 1.2908 20796TIP3 OH217010 2.345 3.588 3.653 -0.0565 -0.0449 -0.4284 20796TIP3 H117011 2.271 3.543 3.693 0.3404 -0.7316 -0.4499 20796TIP3 H217012 2.386 3.636 3.726 -0.0681 -0.2901 -0.2581 20797TIP3 OH217013 4.055 10.426 1.811 -0.4928 1.6722 -0.0352 20797TIP3 H117014 4.107 10.359 1.766 -1.5265 0.7969 0.0391 20797TIP3 H217015 4.104 10.507 1.796 0.8037 0.9155 -0.1095 20798TIP3 OH217016 0.120 2.505 0.809 0.1400 0.4200 0.0458 20798TIP3 H117017 0.179 2.537 0.878 0.5656 -0.2110 -0.0250 20798TIP3 H217018 0.092 2.419 0.839 2.6150 -1.1788 -1.8937 20799TIP3 OH217019 2.830 5.493 20.169 -0.4100 -0.1357 -0.2378 20799TIP3 H117020 2.762 5.547 20.129 -1.1151 -0.1366 0.9014 20799TIP3 H217021 2.898 5.555 20.195 -1.5260 0.3713 1.7000 20800TIP3 OH217022 2.819 8.830 3.166 -0.0460 -0.1374 0.2307 20800TIP3 H117023 2.727 8.809 3.150 0.4745 -1.5182 -1.2096 20800TIP3 H217024 2.850 8.867 3.083 1.2907 -2.0933 -0.2255 20801TIP3 OH217025 3.314 5.628 21.057 0.4819 -0.5598 0.4601 20801TIP3 H117026 3.278 5.570 21.123 -0.8414 -0.5209 -0.2110 20801TIP3 H217027 3.371 5.688 21.106 -0.0005 -0.9189 1.4714 20802TIP3 OH217028 9.322 9.988 22.467 -0.5979 0.1665 -0.0826 20802TIP3 H117029 9.410 10.013 22.495 -0.3112 -1.3770 0.5315 20802TIP3 H217030 9.319 10.008 22.374 0.6674 -0.4118 -0.2683 20803TIP3 OH217031 8.459 4.673 1.860 -0.1285 0.1278 -0.1090 20803TIP3 H117032 8.467 4.583 1.829 -0.9438 -0.4514 1.2896 20803TIP3 H217033 8.526 4.682 1.928 1.8354 1.4720 -2.0846 20804TIP3 OH217034 4.329 10.717 20.326 0.5836 -0.1758 -0.7159 20804TIP3 H117035 4.249 10.724 20.273 0.1078 -0.5932 -0.0750 20804TIP3 H217036 4.316 10.781 20.397 0.1669 -1.2282 0.1927 20805TIP3 OH217037 7.663 2.768 21.275 0.7395 -0.3237 0.0378 20805TIP3 H117038 7.591 2.745 21.216 0.9893 0.2521 -0.4986 20805TIP3 H217039 7.741 2.763 21.220 0.8620 1.2662 0.0283 20806TIP3 OH217040 5.612 10.568 0.263 0.2510 -0.0987 0.5448 20806TIP3 H117041 5.532 10.523 0.288 -0.0534 1.0147 1.6616 20806TIP3 H217042 5.661 10.504 0.211 -0.2380 -1.6309 1.9016 20807TIP3 OH217043 5.691 9.374 19.857 0.0009 0.0953 -0.7060 20807TIP3 H117044 5.746 9.416 19.791 -0.6455 2.8304 0.3314 20807TIP3 H217045 5.671 9.444 19.919 -3.4161 -1.0763 -0.2446 20808TIP3 OH217046 3.261 6.286 1.663 0.8624 0.0563 -0.1902 20808TIP3 H117047 3.243 6.373 1.628 -0.9410 0.1861 0.9181 20808TIP3 H217048 3.246 6.226 1.590 -0.3990 0.4983 -0.3022 20809TIP3 OH217049 5.699 3.219 21.209 -0.0804 0.2193 -0.4870 20809TIP3 H117050 5.712 3.169 21.128 -0.5733 0.3312 -0.6387 20809TIP3 H217051 5.728 3.160 21.279 -0.9341 -0.3971 -0.6397 20810TIP3 OH217052 5.015 4.009 19.050 0.1829 -0.1397 -0.3470 20810TIP3 H117053 4.982 3.970 19.131 1.1894 -0.5006 -0.0913 20810TIP3 H217054 4.949 4.073 19.025 0.3029 0.6607 1.2843 20811TIP3 OH217055 2.543 1.819 1.794 -0.5161 0.3894 0.0004 20811TIP3 H117056 2.475 1.819 1.861 -1.5834 1.9208 -1.0320 20811TIP3 H217057 2.496 1.821 1.711 0.7858 -0.7607 -0.8255 20812TIP3 OH217058 9.931 5.272 1.841 0.4724 -0.2676 -0.3770 20812TIP3 H117059 9.846 5.250 1.879 0.6368 0.8781 0.7210 20812TIP3 H217060 9.934 5.368 1.842 1.5809 -0.2760 -0.8564 20813TIP3 OH217061 6.315 3.571 1.800 0.1781 0.0585 0.1538 20813TIP3 H117062 6.377 3.644 1.799 -1.2299 1.4289 2.9271 20813TIP3 H217063 6.340 3.519 1.877 -1.7449 0.3796 1.0597 20814TIP3 OH217064 9.021 10.339 21.142 -0.1806 -0.1163 -0.4331 20814TIP3 H117065 9.057 10.317 21.228 0.8697 -1.5844 -1.2042 20814TIP3 H217066 9.072 10.415 21.114 0.2512 -0.3270 -0.2284 20815TIP3 OH217067 2.528 11.538 22.336 -0.0738 -0.4568 -0.0912 20815TIP3 H117068 2.561 11.468 22.279 -0.8375 -1.5035 0.7005 20815TIP3 H217069 2.453 11.498 22.381 0.2943 0.4430 1.3823 20816TIP3 OH217070 7.606 2.806 19.034 0.2749 0.1223 0.1046 20816TIP3 H117071 7.604 2.741 18.964 0.6472 0.5947 -0.3465 20816TIP3 H217072 7.682 2.781 19.087 -0.2121 -0.4454 0.5521 20817TIP3 OH217073 1.002 3.603 21.114 -0.5339 0.5411 -0.3335 20817TIP3 H117074 0.953 3.534 21.160 0.3138 0.0914 -0.0836 20817TIP3 H217075 0.943 3.678 21.114 -0.3075 0.8034 2.1913 20818TIP3 OH217076 10.091 9.775 20.223 -0.2276 -0.5410 -0.3597 20818TIP3 H117077 10.025 9.711 20.252 1.2137 -1.4014 1.1433 20818TIP3 H217078 10.089 9.843 20.290 -0.3351 -0.0130 -0.8947 20819TIP3 OH217079 9.954 9.215 20.556 0.0079 -0.5149 -0.0469 20819TIP3 H117080 9.912 9.153 20.615 -0.7038 0.6009 0.6355 20819TIP3 H217081 10.040 9.176 20.539 -0.3155 -1.5507 0.5758 20820TIP3 OH217082 0.553 2.512 21.249 0.0197 0.0897 -0.4204 20820TIP3 H117083 0.553 2.567 21.327 0.2182 -1.2877 0.5890 20820TIP3 H217084 0.490 2.443 21.268 0.0151 -0.2276 -1.5192 20821TIP3 OH217085 7.843 5.536 2.755 0.2042 0.0264 0.3388 20821TIP3 H117086 7.752 5.506 2.746 0.4069 -0.3602 -0.5011 20821TIP3 H217087 7.875 5.542 2.665 0.5828 1.5313 0.5434 20822TIP3 OH217088 4.022 10.217 1.515 -0.4166 0.8054 -0.4428 20822TIP3 H117089 3.971 10.293 1.540 1.6000 1.6614 1.3443 20822TIP3 H217090 4.011 10.155 1.587 0.2088 0.5664 -0.5408 20823TIP3 OH217091 11.064 6.829 2.681 0.0025 -0.1781 -0.3386 20823TIP3 H117092 10.993 6.811 2.743 -1.6698 -0.6659 -2.2753 20823TIP3 H217093 11.027 6.807 2.596 2.9773 -1.8848 -1.3303 20824TIP3 OH217094 5.409 5.675 0.950 0.7202 -0.0739 -0.0516 20824TIP3 H117095 5.342 5.677 1.018 1.0317 0.5835 0.2397 20824TIP3 H217096 5.404 5.586 0.915 -1.6256 0.4555 -1.3473 20825TIP3 OH217097 7.623 3.079 20.009 0.1017 -0.1328 0.2308 20825TIP3 H117098 7.535 3.056 20.038 0.4351 -1.1830 0.4309 20825TIP3 H217099 7.664 3.118 20.086 -0.3540 0.8593 -0.0152 20826TIP3 OH217100 4.332 8.873 22.002 -0.4389 0.2081 -0.1344 20826TIP3 H117101 4.406 8.812 22.002 -1.6374 -1.3031 -0.0953 20826TIP3 H217102 4.361 8.945 22.058 2.3420 1.4255 -2.8517 20827TIP3 OH217103 3.911 10.513 21.941 0.3659 -0.1280 0.7009 20827TIP3 H117104 3.881 10.493 21.852 1.3058 -2.1233 0.7755 20827TIP3 H217105 3.902 10.608 21.948 -0.3070 0.0163 -1.3132 20828TIP3 OH217106 7.903 3.570 1.826 0.1873 0.0728 -0.6912 20828TIP3 H117107 7.976 3.516 1.853 0.1459 -0.4191 -1.5387 20828TIP3 H217108 7.835 3.508 1.799 -1.6515 0.3649 2.6004 20829TIP3 OH217109 10.640 10.439 2.133 0.0738 -0.1424 0.5014 20829TIP3 H117110 10.669 10.445 2.042 0.9295 1.0572 0.8409 20829TIP3 H217111 10.551 10.402 2.127 -0.1652 0.5895 -0.8638 20830TIP3 OH217112 5.789 5.511 2.241 -0.8177 -0.2819 -0.0261 20830TIP3 H117113 5.733 5.467 2.177 -1.6221 1.6769 -0.7160 20830TIP3 H217114 5.773 5.604 2.229 0.4577 0.2353 1.7405 20831TIP3 OH217115 6.572 3.333 1.425 -0.4809 0.5796 0.2608 20831TIP3 H117116 6.556 3.313 1.333 1.1295 0.1964 0.0284 20831TIP3 H217117 6.491 3.306 1.469 -0.8381 -0.3593 -0.8882 20832TIP3 OH217118 7.493 0.479 18.287 0.5437 0.4192 0.9599 20832TIP3 H117119 7.429 0.434 18.343 0.4530 1.7733 1.9785 20832TIP3 H217120 7.552 0.409 18.258 -0.2364 -0.5393 1.5988 20833TIP3 OH217121 0.901 11.313 2.737 -0.5842 0.0170 0.3312 20833TIP3 H117122 0.974 11.374 2.743 -0.1534 -0.3931 -0.5935 20833TIP3 H217123 0.936 11.229 2.767 -0.8228 -0.0603 0.4012 20834TIP3 OH217124 2.516 8.222 3.782 -0.1772 -0.0600 -0.3792 20834TIP3 H117125 2.517 8.187 3.871 1.9825 0.4219 -0.1774 20834TIP3 H217126 2.589 8.283 3.779 -1.0312 0.9553 -2.1106 20835TIP3 OH217127 7.991 4.902 3.626 0.2132 0.3844 -0.4762 20835TIP3 H117128 8.083 4.922 3.607 0.1491 1.0037 -0.1719 20835TIP3 H217129 7.982 4.809 3.606 1.0679 0.1588 0.1040 20836TIP3 OH217130 8.059 1.772 1.591 -0.6240 -0.0548 0.0296 20836TIP3 H117131 8.076 1.854 1.637 -0.0426 -0.8834 1.3360 20836TIP3 H217132 7.970 1.748 1.617 -0.8081 0.1490 -0.3818 20837TIP3 OH217133 5.686 10.318 22.113 0.2872 -0.3812 0.3129 20837TIP3 H117134 5.703 10.261 22.037 -3.5465 -0.7155 -0.5173 20837TIP3 H217135 5.684 10.406 22.077 0.7356 -0.2804 0.5231 20838TIP3 OH217136 1.378 5.086 21.080 -0.2610 0.6593 0.0663 20838TIP3 H117137 1.339 5.002 21.107 -1.4480 1.4360 0.8535 20838TIP3 H217138 1.322 5.152 21.119 1.3532 1.8529 0.4626 20839TIP3 OH217139 7.327 1.161 2.499 -0.1540 0.1948 -0.1031 20839TIP3 H117140 7.262 1.201 2.441 0.9160 0.8743 -0.8720 20839TIP3 H217141 7.309 1.067 2.495 -1.3225 0.4072 0.0044 20840TIP3 OH217142 9.077 3.093 1.579 -0.6849 -0.7910 -0.0159 20840TIP3 H117143 9.087 3.163 1.514 -0.8354 0.4195 1.2011 20840TIP3 H217144 8.982 3.088 1.595 -0.5507 0.0465 1.2274 20841TIP3 OH217145 4.802 5.337 22.388 -0.1960 0.3342 -0.1732 20841TIP3 H117146 4.847 5.253 22.377 -0.4276 0.1387 0.3657 20841TIP3 H217147 4.735 5.320 22.454 -0.6385 0.7910 -0.4974 20842TIP3 OH217148 6.445 1.556 1.084 -0.0511 0.3608 0.0798 20842TIP3 H117149 6.456 1.492 1.154 0.7969 0.4910 0.0852 20842TIP3 H217150 6.351 1.559 1.067 -0.2955 0.5278 1.3889 20843TIP3 OH217151 7.394 4.252 21.523 -0.4000 0.0005 -0.0309 20843TIP3 H117152 7.408 4.209 21.438 0.0580 1.5724 -0.7912 20843TIP3 H217153 7.378 4.180 21.584 0.0296 -1.2202 -1.3031 20844TIP3 OH217154 2.199 8.809 20.080 0.4295 0.1976 0.0570 20844TIP3 H117155 2.142 8.857 20.020 -0.8188 -0.7820 0.4217 20844TIP3 H217156 2.154 8.813 20.165 -0.0912 -2.1533 -0.0422 20845TIP3 OH217157 5.531 7.108 21.686 -0.0488 -0.1984 -0.5304 20845TIP3 H117158 5.467 7.152 21.629 -0.9768 0.0698 0.6944 20845TIP3 H217159 5.581 7.052 21.626 -2.0601 -1.1628 -1.3827 20846TIP3 OH217160 2.870 3.962 21.963 -0.4135 0.3894 0.2674 20846TIP3 H117161 2.811 4.025 21.920 -1.2866 -0.3530 0.3510 20846TIP3 H217162 2.875 3.993 22.053 0.4081 1.2218 -0.0447 20847TIP3 OH217163 7.675 10.702 2.231 -0.3183 -0.4778 0.1061 20847TIP3 H117164 7.700 10.790 2.204 -1.7984 -0.3598 -1.0150 20847TIP3 H217165 7.758 10.654 2.237 0.3364 0.2960 -1.8466 20848TIP3 OH217166 9.612 4.793 1.376 0.1332 -0.0435 0.2699 20848TIP3 H117167 9.700 4.830 1.388 -0.0076 -0.3117 2.3874 20848TIP3 H217168 9.562 4.826 1.450 -2.4549 2.4843 -2.3259 20849TIP3 OH217169 7.508 8.067 19.838 0.5671 -0.4100 -0.2854 20849TIP3 H117170 7.603 8.082 19.833 0.3793 0.8814 -0.2808 20849TIP3 H217171 7.493 8.039 19.928 1.0385 -1.3796 -0.4973 20850TIP3 OH217172 2.514 6.807 0.030 0.1196 -0.0405 0.0396 20850TIP3 H117173 2.599 6.846 0.010 -0.7735 1.2648 -1.4530 20850TIP3 H217174 2.469 6.874 0.081 -0.8659 0.3109 -1.2404 20851TIP3 OH217175 7.921 5.963 0.887 -0.7950 0.0937 -0.1714 20851TIP3 H117176 7.956 5.941 0.973 1.3659 0.0960 -0.9792 20851TIP3 H217177 7.851 6.026 0.904 -0.2382 0.2768 1.5447 20852TIP3 OH217178 6.726 1.892 1.739 -0.5386 0.2054 0.0331 20852TIP3 H117179 6.771 1.952 1.798 -0.0948 -0.2495 0.1614 20852TIP3 H217180 6.667 1.948 1.688 -0.7872 0.6215 0.7724 20853TIP3 OH217181 4.253 6.452 1.700 0.8674 0.3344 -0.7627 20853TIP3 H117182 4.254 6.359 1.724 -2.1362 0.8216 1.9678 20853TIP3 H217183 4.297 6.496 1.773 1.8593 1.1551 -1.8177 20854TIP3 OH217184 4.308 4.816 0.272 -0.4977 0.4403 0.3657 20854TIP3 H117185 4.397 4.795 0.244 -0.1602 1.5833 0.5432 20854TIP3 H217186 4.278 4.884 0.212 -1.2305 0.1247 0.3545 20855TIP3 OH217187 0.351 8.191 2.884 -0.4495 0.1334 0.3530 20855TIP3 H117188 0.276 8.133 2.899 1.3101 -2.1816 0.8572 20855TIP3 H217189 0.406 8.143 2.823 -1.2824 3.6691 -3.6244 20856TIP3 OH217190 3.863 8.495 0.407 0.1681 -0.0110 -0.1748 20856TIP3 H117191 3.955 8.477 0.425 0.3626 0.3538 -0.7929 20856TIP3 H217192 3.859 8.513 0.313 -0.3998 0.8082 -0.0041 20857TIP3 OH217193 7.819 10.312 19.224 0.1604 -0.8165 0.6406 20857TIP3 H117194 7.872 10.329 19.146 -1.0741 0.6710 0.0612 20857TIP3 H217195 7.875 10.338 19.298 0.1135 1.2320 0.0175 20858TIP3 OH217196 5.857 1.358 20.896 -0.1554 -0.3427 -0.0856 20858TIP3 H117197 5.840 1.425 20.830 0.1542 1.4043 1.5085 20858TIP3 H217198 5.902 1.289 20.849 -1.6653 -0.0703 -2.0898 20859TIP3 OH217199 3.644 8.323 2.926 0.2708 -0.0146 -0.3895 20859TIP3 H117200 3.624 8.240 2.883 -0.3868 -0.1705 0.1890 20859TIP3 H217201 3.679 8.299 3.011 0.3571 0.3018 -0.3320 20860TIP3 OH217202 4.364 2.429 20.518 -0.6032 0.2657 -0.1332 20860TIP3 H117203 4.347 2.341 20.551 -2.9072 0.2200 -1.2511 20860TIP3 H217204 4.419 2.469 20.586 -1.6134 -1.1820 1.6511 20861TIP3 OH217205 6.393 8.763 0.289 0.2520 -0.3059 -0.1137 20861TIP3 H117206 6.348 8.820 0.227 0.3280 0.3048 0.3804 20861TIP3 H217207 6.447 8.822 0.341 -1.0694 -0.5687 1.6442 20862TIP3 OH217208 4.221 11.556 18.636 0.5054 -0.7087 -0.7953 20862TIP3 H117209 4.263 11.581 18.554 0.8380 -0.2964 -0.5041 20862TIP3 H217210 4.282 11.494 18.676 0.8976 -0.0247 -0.3194 20863TIP3 OH217211 5.754 7.992 2.702 0.1301 -0.4821 -0.2074 20863TIP3 H117212 5.709 7.911 2.727 -0.4253 0.7449 3.3513 20863TIP3 H217213 5.844 7.966 2.683 0.1180 -1.9125 1.4992 20864TIP3 OH217214 8.755 7.527 2.281 0.4457 -0.0338 -0.2691 20864TIP3 H117215 8.803 7.468 2.338 0.7864 -2.5454 -2.9453 20864TIP3 H217216 8.812 7.540 2.205 -2.0907 -1.3915 -2.5937 20865TIP3 OH217217 7.084 -0.003 3.522 -0.1841 0.6810 0.6156 20865TIP3 H117218 7.002 -0.033 3.561 1.3578 -2.3673 1.7719 20865TIP3 H217219 7.091 0.088 3.550 -2.6785 0.7587 1.2522 20866TIP3 OH217220 1.332 6.662 2.566 -0.8027 0.3752 0.3085 20866TIP3 H117221 1.379 6.740 2.596 -0.2812 -0.1175 0.7925 20866TIP3 H217222 1.399 6.609 2.522 -0.9592 -0.1916 0.7345 20867TIP3 OH217223 5.657 6.279 0.726 -0.1588 -0.5385 -0.8150 20867TIP3 H117224 5.609 6.287 0.808 -1.9030 -0.7611 -1.7572 20867TIP3 H217225 5.748 6.266 0.752 -0.4779 0.6147 1.0502 20868TIP3 OH217226 0.924 4.306 20.023 -0.3230 0.0023 -0.2192 20868TIP3 H117227 0.839 4.347 20.043 -0.9210 -1.1494 -0.2945 20868TIP3 H217228 0.959 4.282 20.108 0.3331 1.2117 -0.1263 20869TIP3 OH217229 8.821 7.063 19.690 -0.3403 -0.1169 -0.5528 20869TIP3 H117230 8.910 7.051 19.723 -0.6383 0.0402 0.3408 20869TIP3 H217231 8.768 7.073 19.769 -1.2210 -0.6672 -1.0580 20870TIP3 OH217232 7.228 0.812 20.580 0.8103 -0.3694 -0.1415 20870TIP3 H117233 7.288 0.779 20.513 0.3318 -2.7427 0.5088 20870TIP3 H217234 7.284 0.829 20.656 0.9033 -0.8673 -0.0974 20871TIP3 OH217235 0.919 5.026 20.693 -0.2739 0.2853 -0.4090 20871TIP3 H117236 0.878 4.961 20.635 -0.7358 -1.0257 1.2995 20871TIP3 H217237 0.845 5.065 20.740 0.2331 -1.4821 2.0798 20872TIP3 OH217238 9.555 9.403 1.601 -0.2164 0.4076 0.6166 20872TIP3 H117239 9.629 9.444 1.558 -0.8014 1.0146 0.1693 20872TIP3 H217240 9.588 9.378 1.687 0.8273 -0.3798 0.0184 20873TIP3 OH217241 3.179 1.332 2.608 -0.0426 -0.4874 0.3708 20873TIP3 H117242 3.211 1.347 2.519 -0.9388 -2.0768 -0.2764 20873TIP3 H217243 3.211 1.244 2.630 1.2058 0.3406 2.1396 20874TIP3 OH217244 5.981 4.698 20.761 0.0328 -0.1556 0.0243 20874TIP3 H117245 6.074 4.701 20.785 0.2408 -2.1346 -0.3361 20874TIP3 H217246 5.934 4.704 20.844 0.5930 -2.0499 0.5187 20875TIP3 OH217247 9.255 2.710 21.892 0.0004 -0.1613 0.1414 20875TIP3 H117248 9.213 2.776 21.838 1.6044 -1.5887 -3.1417 20875TIP3 H217249 9.187 2.645 21.909 -0.7832 0.8014 0.7665 20876TIP3 OH217250 5.651 3.554 20.479 0.1668 -0.3068 0.6087 20876TIP3 H117251 5.635 3.646 20.460 3.2790 0.0700 -0.8360 20876TIP3 H217252 5.591 3.533 20.551 -1.4302 2.4920 0.2103 20877TIP3 OH217253 1.389 4.816 20.159 0.1678 0.2689 -0.7377 20877TIP3 H117254 1.466 4.766 20.131 0.4683 -0.6279 1.4804 20877TIP3 H217255 1.404 4.833 20.252 -2.1385 0.3855 -0.3186 20878TIP3 OH217256 5.893 6.715 0.418 0.0126 0.4943 -0.7926 20878TIP3 H117257 5.879 6.715 0.512 -0.1066 0.6475 -0.8101 20878TIP3 H217258 5.862 6.629 0.389 -0.2491 0.5699 -0.7364 20879TIP3 OH217259 8.623 2.322 2.373 0.0720 -0.6163 0.1188 20879TIP3 H117260 8.672 2.314 2.291 1.0099 0.1904 0.5789 20879TIP3 H217261 8.678 2.378 2.428 -0.8015 -0.7034 1.1027 20880TIP3 OH217262 6.043 5.193 22.427 0.0479 0.5715 -0.5079 20880TIP3 H117263 6.076 5.237 22.505 3.5411 -0.3866 -1.2807 20880TIP3 H217264 6.063 5.253 22.355 0.0142 -0.0164 -1.0149 20881TIP3 OH217265 11.428 2.064 0.782 0.5509 -0.6942 0.2353 20881TIP3 H117266 11.450 2.048 0.690 0.3609 -1.7551 0.3645 20881TIP3 H217267 11.334 2.050 0.787 0.1172 1.6822 0.1359 20882TIP3 OH217268 6.757 0.551 2.786 -0.1877 -0.1270 0.1062 20882TIP3 H117269 6.786 0.460 2.780 0.3720 0.0779 -0.3441 20882TIP3 H217270 6.715 0.569 2.702 -0.6073 -0.0670 0.3232 20883TIP3 OH217271 11.140 6.214 1.911 0.1547 -0.2474 0.1291 20883TIP3 H117272 11.092 6.135 1.937 0.1640 -0.6316 -0.9533 20883TIP3 H217273 11.224 6.206 1.957 -0.6429 0.2504 1.7501 20884TIP3 OH217274 8.782 2.268 1.388 -0.7749 0.2523 -0.3105 20884TIP3 H117275 8.750 2.183 1.416 1.1060 -0.0104 1.2812 20884TIP3 H217276 8.799 2.315 1.469 1.3385 0.9091 -1.0725 20885TIP3 OH217277 7.578 3.104 0.976 -0.8140 -0.0366 -0.0378 20885TIP3 H117278 7.490 3.072 0.955 -2.1794 2.1942 1.8417 20885TIP3 H217279 7.595 3.071 1.065 -0.9284 1.7012 0.6709 20886TIP3 OH217280 6.328 9.405 22.456 -0.7143 0.0626 -0.1036 20886TIP3 H117281 6.398 9.363 22.505 -0.2718 0.5406 -0.3090 20886TIP3 H217282 6.335 9.498 22.480 -1.8377 -0.0134 0.5542 20887TIP3 OH217283 8.860 8.239 18.958 -0.0540 0.0204 0.2214 20887TIP3 H117284 8.846 8.323 18.915 -2.4383 0.5024 1.7427 20887TIP3 H217285 8.795 8.180 18.920 1.0014 -0.9119 -0.1954 20888TIP3 OH217286 4.074 2.101 3.811 0.1012 -0.1855 0.1553 20888TIP3 H117287 4.055 2.156 3.888 1.3366 -1.4324 1.4217 20888TIP3 H217288 4.170 2.101 3.806 0.0666 -1.0384 -0.7097 20889TIP3 OH217289 8.550 1.753 20.610 -0.1929 -0.4228 0.2631 20889TIP3 H117290 8.584 1.708 20.688 0.6907 0.2492 0.2835 20889TIP3 H217291 8.455 1.753 20.622 -0.0978 -0.7516 1.1065 20890TIP3 OH217292 7.398 6.755 2.582 -0.2198 0.4425 -0.5827 20890TIP3 H117293 7.358 6.680 2.538 1.0352 -0.4935 -0.1876 20890TIP3 H217294 7.341 6.771 2.657 0.4744 -1.3545 0.4032 20891TIP3 OH217295 9.675 6.718 0.185 -0.3222 0.2806 -0.1815 20891TIP3 H117296 9.618 6.794 0.199 -1.3354 -0.2002 -1.5213 20891TIP3 H217297 9.679 6.676 0.270 -0.4026 1.3899 0.3920 20892TIP3 OH217298 6.675 9.892 2.773 0.3355 0.5190 0.3606 20892TIP3 H117299 6.691 9.979 2.735 -1.3141 1.0238 0.7361 20892TIP3 H217300 6.738 9.886 2.845 2.0744 0.3963 -1.0880 20893TIP3 OH217301 11.303 6.094 20.323 -0.4103 0.1854 -0.0730 20893TIP3 H117302 11.350 6.113 20.242 -3.1776 1.5498 -1.4963 20893TIP3 H217303 11.238 6.164 20.331 -2.3061 -1.6044 1.6606 20894TIP3 OH217304 9.916 3.035 0.648 -0.1733 -0.5475 0.6033 20894TIP3 H117305 9.868 3.118 0.658 -1.5429 -0.8681 -2.2048 20894TIP3 H217306 9.847 2.968 0.653 0.4756 -1.2803 -0.1716 20895TIP3 OH217307 5.608 10.342 1.352 0.0288 -0.3359 0.3272 20895TIP3 H117308 5.639 10.263 1.309 -1.0504 0.0371 -1.2203 20895TIP3 H217309 5.512 10.340 1.342 0.0279 1.5737 -0.5558 20896TIP3 OH217310 7.595 5.938 3.252 -0.1811 -0.2533 0.2331 20896TIP3 H117311 7.553 6.010 3.205 1.7880 0.3022 -0.8146 20896TIP3 H217312 7.588 5.963 3.344 0.1891 1.1516 -0.0842 20897TIP3 OH217313 3.370 10.197 0.199 0.1624 0.6692 -0.7512 20897TIP3 H117314 3.331 10.209 0.286 -1.1151 -0.0343 -1.1984 20897TIP3 H217315 3.322 10.258 0.143 1.9248 2.1465 -0.7449 20898TIP3 OH217316 2.910 2.489 20.896 0.3663 -0.2230 0.0309 20898TIP3 H117317 2.998 2.516 20.872 0.2053 -0.6744 -1.1355 20898TIP3 H217318 2.853 2.534 20.834 -0.1787 -0.4107 0.3840 20899TIP3 OH217319 0.280 4.984 2.092 -0.0773 0.2390 0.4803 20899TIP3 H117320 0.263 5.014 2.182 2.5604 0.8149 0.8620 20899TIP3 H217321 0.361 4.934 2.099 -0.6077 -0.9682 -1.3811 20900TIP3 OH217322 8.508 2.179 0.820 0.1343 0.1174 0.2678 20900TIP3 H117323 8.451 2.232 0.766 0.4935 1.5340 1.2308 20900TIP3 H217324 8.458 2.164 0.901 0.0083 -1.0975 -0.0107 20901TIP3 OH217325 9.027 6.475 19.432 0.5507 -0.0785 0.5807 20901TIP3 H117326 8.954 6.457 19.372 -0.0425 0.8005 1.0229 20901TIP3 H217327 8.985 6.492 19.516 1.1742 1.5953 0.5851 20902TIP3 OH217328 0.253 1.464 1.361 -0.3734 -0.2266 -0.4817 20902TIP3 H117329 0.278 1.392 1.419 0.2531 -1.7802 -2.5754 20902TIP3 H217330 0.327 1.474 1.301 -0.8804 1.5059 -0.8821 20903TIP3 OH217331 2.219 7.505 2.812 -0.2942 0.1171 0.3964 20903TIP3 H117332 2.261 7.589 2.792 -0.9686 0.3430 -0.1001 20903TIP3 H217333 2.134 7.510 2.769 -1.5273 0.3211 2.7461 20904TIP3 OH217334 8.820 1.143 0.441 0.2066 -0.5434 -0.3951 20904TIP3 H117335 8.853 1.144 0.531 0.3471 0.7776 -0.4423 20904TIP3 H217336 8.856 1.222 0.401 -0.4021 -0.7611 -1.4213 20905TIP3 OH217337 0.835 3.861 19.231 -0.1481 0.3169 0.0908 20905TIP3 H117338 0.852 3.880 19.139 0.1209 0.9146 0.2597 20905TIP3 H217339 0.740 3.858 19.238 -0.2427 2.1617 0.1482 20906TIP3 OH217340 0.955 10.776 2.158 -0.2890 0.1224 -0.0187 20906TIP3 H117341 0.958 10.765 2.253 0.1631 1.4424 0.1437 20906TIP3 H217342 0.939 10.689 2.124 0.2225 -0.4910 1.2486 20907TIP3 OH217343 6.384 2.217 22.234 -0.1757 -0.1808 0.2343 20907TIP3 H117344 6.336 2.257 22.162 -0.5915 -1.3909 -0.1882 20907TIP3 H217345 6.319 2.163 22.279 0.3020 -0.1816 0.9387 20908TIP3 OH217346 8.410 3.148 19.854 0.5959 0.0693 -0.6633 20908TIP3 H117347 8.352 3.183 19.922 -0.0481 -0.8895 -0.6963 20908TIP3 H217348 8.491 3.126 19.901 -0.0018 -1.0060 -0.0924 20909TIP3 OH217349 2.096 10.572 21.904 0.8104 -0.2056 0.0310 20909TIP3 H117350 2.040 10.649 21.903 -1.0739 -1.5048 -0.4584 20909TIP3 H217351 2.107 10.549 21.811 1.9150 -0.1622 0.1332 20910TIP3 OH217352 5.728 7.249 2.717 -0.1355 0.4575 0.0813 20910TIP3 H117353 5.776 7.246 2.634 3.0933 -0.9864 1.8326 20910TIP3 H217354 5.638 7.224 2.693 1.1751 -2.2289 -2.7031 20911TIP3 OH217355 11.383 7.296 22.322 -0.0028 0.0129 -0.0797 20911TIP3 H117356 11.396 7.391 22.319 -0.5427 0.2522 2.7307 20911TIP3 H217357 11.346 7.280 22.408 1.4054 -2.9326 0.0849 20912TIP3 OH217358 5.271 6.153 20.705 -0.5731 -0.2266 -0.0014 20912TIP3 H117359 5.252 6.244 20.728 -0.2827 -0.4910 1.3641 20912TIP3 H217360 5.224 6.139 20.623 -0.1452 1.3237 -0.5434 20913TIP3 OH217361 9.596 0.488 0.674 0.0360 0.1401 -0.1906 20913TIP3 H117362 9.637 0.403 0.661 -1.2010 -0.6718 1.0206 20913TIP3 H217363 9.502 0.469 0.679 -0.3992 1.7607 -1.3490 20914TIP3 OH217364 3.797 11.097 0.302 0.3273 -0.3137 -0.1231 20914TIP3 H117365 3.861 11.132 0.240 -1.9478 0.9513 -1.9037 20914TIP3 H217366 3.767 11.175 0.350 0.0466 -0.8663 0.6058 20915TIP3 OH217367 5.872 1.934 20.808 -0.0437 0.2202 -0.3853 20915TIP3 H117368 5.910 1.864 20.861 1.0096 0.2365 -1.0707 20915TIP3 H217369 5.811 1.890 20.750 -0.3460 0.0465 0.0600 20916TIP3 OH217370 6.777 9.530 1.579 0.0107 -0.3520 0.9304 20916TIP3 H117371 6.769 9.437 1.557 -1.1965 -0.5139 1.9294 20916TIP3 H217372 6.758 9.576 1.497 -2.0590 -0.9594 1.0159 20917TIP3 OH217373 4.833 3.100 19.115 0.2763 -0.2653 -0.4330 20917TIP3 H117374 4.756 3.154 19.097 0.8106 0.5613 -0.2917 20917TIP3 H217375 4.895 3.123 19.046 0.1793 -1.3769 -0.9044 20918TIP3 OH217376 8.615 3.096 3.720 0.0677 -0.5511 0.2782 20918TIP3 H117377 8.699 3.137 3.700 -0.2782 0.4515 0.7968 20918TIP3 H217378 8.627 3.057 3.807 -0.5524 1.2544 1.2151 20919TIP3 OH217379 11.129 4.770 0.978 0.1174 0.0676 0.7682 20919TIP3 H117380 11.215 4.728 0.974 0.9997 1.7189 1.6564 20919TIP3 H217381 11.067 4.696 0.974 1.5203 -1.1167 -0.3998 20920TIP3 OH217382 9.000 11.198 21.517 -0.3438 0.0310 0.8071 20920TIP3 H117383 9.066 11.228 21.580 -0.6659 -1.8623 2.1500 20920TIP3 H217384 9.040 11.121 21.476 -0.1104 1.2703 -1.4530 20921TIP3 OH217385 4.072 6.420 19.777 0.2844 -0.2668 -0.5703 20921TIP3 H117386 4.126 6.457 19.708 -0.1782 -0.2437 -0.9241 20921TIP3 H217387 4.098 6.328 19.781 0.8484 -0.0992 -0.2524 20922TIP3 OH217388 5.147 2.601 20.272 -0.4795 -0.1619 0.3870 20922TIP3 H117389 5.082 2.550 20.223 -0.0062 -1.2230 0.8152 20922TIP3 H217390 5.154 2.555 20.356 0.2490 0.3966 0.6370 20923TIP3 OH217391 0.180 9.732 1.974 -0.4193 -0.0682 0.4159 20923TIP3 H117392 0.086 9.711 1.976 -0.1205 -1.5443 0.5342 20923TIP3 H217393 0.220 9.656 1.932 0.8908 -0.1469 1.7230 20924TIP3 OH217394 10.141 1.041 1.075 -0.0897 0.3392 -0.0362 20924TIP3 H117395 10.139 1.103 1.001 -2.0311 0.3923 0.0241 20924TIP3 H217396 10.052 1.042 1.110 0.0783 -1.7683 0.5842 20925TIP3 OH217397 5.923 7.315 2.062 0.2919 0.6915 -0.2467 20925TIP3 H117398 5.995 7.265 2.022 0.3109 0.1450 0.4615 20925TIP3 H217399 5.966 7.368 2.129 0.0192 0.2552 0.2773 20926TIP3 OH217400 6.014 7.069 19.266 0.0734 -0.1245 -0.1350 20926TIP3 H117401 5.954 7.052 19.194 -0.3326 1.0201 -0.0793 20926TIP3 H217402 5.967 7.041 19.345 0.2534 -0.7333 -0.2372 20927TIP3 OH217403 9.146 0.296 19.524 0.5233 0.6018 -0.6463 20927TIP3 H117404 9.210 0.359 19.491 0.5131 0.3033 -1.2479 20927TIP3 H217405 9.062 0.328 19.491 0.2374 1.4147 0.7591 20928TIP3 OH217406 2.914 2.655 0.029 0.2474 0.2472 0.4593 20928TIP3 H117407 2.936 2.564 0.047 1.2546 -0.3368 -3.0768 20928TIP3 H217408 2.995 2.694 -0.003 -0.0319 2.6086 2.3666 20929TIP3 OH217409 9.440 1.479 1.360 0.3072 -0.1068 0.0697 20929TIP3 H117410 9.480 1.455 1.277 -0.5117 -0.4911 -0.2170 20929TIP3 H217411 9.507 1.457 1.426 1.4162 1.2551 -0.5418 20930TIP3 OH217412 1.131 7.253 21.062 0.0740 0.2913 0.0451 20930TIP3 H117413 1.111 7.218 20.975 1.4495 0.1899 -0.2610 20930TIP3 H217414 1.211 7.207 21.088 -0.3123 0.3208 1.3820 20931TIP3 OH217415 0.458 4.147 1.232 0.1067 -0.0407 -0.0039 20931TIP3 H117416 0.498 4.153 1.145 1.4590 0.3105 0.6137 20931TIP3 H217417 0.529 4.169 1.292 -1.1618 1.1808 1.1274 20932TIP3 OH217418 3.677 6.237 22.340 0.4637 -0.1889 0.0986 20932TIP3 H117419 3.657 6.276 22.425 -0.9537 0.0379 -0.3177 20932TIP3 H217420 3.658 6.144 22.352 -4.4490 0.3398 -1.1328 20933TIP3 OH217421 6.019 4.161 18.813 0.0798 0.2035 -0.3323 20933TIP3 H117422 6.043 4.078 18.771 1.0247 0.7826 -0.9625 20933TIP3 H217423 5.957 4.136 18.881 2.2157 -1.3301 1.1792 20934TIP3 OH217424 7.096 2.153 1.264 -0.1976 0.2222 0.0752 20934TIP3 H117425 7.162 2.179 1.328 0.2038 0.9854 -0.6398 20934TIP3 H217426 7.060 2.071 1.299 1.7282 -0.6815 0.0323 20935TIP3 OH217427 5.983 7.448 19.312 0.5452 0.0645 -0.0427 20935TIP3 H117428 5.924 7.511 19.272 0.3699 0.4934 0.8704 20935TIP3 H217429 5.928 7.373 19.334 0.7702 -0.4659 -1.2093 20936TIP3 OH217430 9.168 6.376 3.059 -0.0812 -0.6032 0.5743 20936TIP3 H117431 9.211 6.422 2.986 -0.2311 -2.5953 -0.8412 20936TIP3 H217432 9.240 6.336 3.108 -0.1452 -3.3726 -1.4050 20937TIP3 OH217433 3.015 0.148 1.079 0.2011 -0.2596 -0.4860 20937TIP3 H117434 3.091 0.198 1.108 -0.0136 1.1225 -2.1437 20937TIP3 H217435 3.047 0.059 1.070 0.7955 -0.3292 1.7992 20938TIP3 OH217436 1.007 10.548 2.346 0.1097 -0.0469 -0.0032 20938TIP3 H117437 0.948 10.474 2.364 1.9261 -1.5292 0.1789 20938TIP3 H217438 0.975 10.619 2.402 -0.4626 -1.3621 1.3966 20939TIP3 OH217439 5.845 8.153 1.806 -0.0303 -0.6038 0.1856 20939TIP3 H117440 5.822 8.076 1.858 1.3637 -0.4936 1.0286 20939TIP3 H217441 5.878 8.216 1.870 0.1397 0.1789 -0.6517 20940TIP3 OH217442 3.212 8.196 2.999 0.7429 -0.6674 0.0420 20940TIP3 H117443 3.121 8.218 2.982 0.6752 0.2165 1.4469 20940TIP3 H217444 3.209 8.112 3.045 0.6403 -0.6532 0.0615 20941TIP3 OH217445 1.380 2.878 19.522 0.4690 -0.4182 -0.3739 20941TIP3 H117446 1.311 2.815 19.539 -0.1116 0.3651 0.2389 20941TIP3 H217447 1.443 2.865 19.592 0.1441 -0.0390 -0.0104 20942TIP3 OH217448 7.854 0.172 0.252 0.1561 0.6108 -0.2043 20942TIP3 H117449 7.766 0.178 0.290 -0.1992 1.1112 -1.0534 20942TIP3 H217450 7.910 0.218 0.315 -0.1348 0.0389 0.4863 20943TIP3 OH217451 8.234 8.601 21.475 0.5185 0.1363 -0.2924 20943TIP3 H117452 8.324 8.577 21.453 1.0891 2.9468 -1.3975 20943TIP3 H217453 8.241 8.647 21.558 0.0000 -0.0914 -0.1160 20944TIP3 OH217454 2.486 3.589 20.600 -0.2206 -0.6600 -0.1648 20944TIP3 H117455 2.439 3.645 20.662 -0.6513 0.5080 -1.5132 20944TIP3 H217456 2.565 3.638 20.578 0.6996 -1.7479 0.5838 20945TIP3 OH217457 3.665 3.735 22.228 0.5089 -0.3129 0.3215 20945TIP3 H117458 3.751 3.752 22.266 0.4690 -0.1341 0.3319 20945TIP3 H217459 3.667 3.642 22.205 1.2036 -0.0084 -0.9476 20946TIP3 OH217460 1.794 1.808 2.366 0.2154 -0.4069 -0.1038 20946TIP3 H117461 1.795 1.753 2.288 1.5259 1.5418 -1.5643 20946TIP3 H217462 1.701 1.820 2.385 -0.1218 -1.1795 -1.1710 20947TIP3 OH217463 7.588 2.980 18.817 0.2954 -0.4505 -0.4368 20947TIP3 H117464 7.578 2.918 18.888 0.2602 0.9132 0.8071 20947TIP3 H217465 7.683 2.985 18.802 0.4121 0.1618 0.3982 20948TIP3 OH217466 6.287 9.167 0.468 0.3076 -0.2136 -0.2496 20948TIP3 H117467 6.319 9.119 0.544 -0.2373 2.0613 1.5373 20948TIP3 H217468 6.214 9.220 0.501 -0.4484 0.3263 -2.5317 20949TIP3 OH217469 7.530 6.070 18.919 -0.4771 0.2427 0.0934 20949TIP3 H117470 7.549 5.990 18.967 -2.8468 -1.5127 -1.6262 20949TIP3 H217471 7.612 6.092 18.875 0.4089 -0.8484 1.1394 20950TIP3 OH217472 2.117 4.378 0.233 -0.0339 -0.6765 0.7180 20950TIP3 H117473 2.059 4.307 0.261 -0.2937 -0.5448 0.5157 20950TIP3 H217474 2.100 4.387 0.139 -0.2598 -0.1088 0.8126 20951TIP3 OH217475 7.401 2.392 2.371 -0.5139 0.2577 -0.9508 20951TIP3 H117476 7.306 2.404 2.372 -0.2537 2.9231 -0.9658 20951TIP3 H217477 7.433 2.459 2.310 1.2945 -1.6448 -2.2257 20952TIP3 OH217478 10.715 7.321 1.582 -0.5253 -0.3614 -0.7093 20952TIP3 H117479 10.694 7.388 1.517 3.3813 -0.2999 -2.2136 20952TIP3 H217480 10.774 7.365 1.644 -0.3416 -1.6363 0.0676 20953TIP3 OH217481 9.995 1.975 1.510 -0.7565 0.3185 -0.3198 20953TIP3 H117482 9.907 1.945 1.534 -0.1449 -1.1380 0.1738 20953TIP3 H217483 10.052 1.901 1.527 0.8218 1.6994 0.7905 20954TIP3 OH217484 1.160 0.408 20.136 -0.7642 -0.4776 -0.1734 20954TIP3 H117485 1.206 0.369 20.211 0.5164 -2.2887 -1.8250 20954TIP3 H217486 1.197 0.496 20.129 0.2096 -0.8183 0.4229 20955TIP3 OH217487 10.864 1.321 0.756 -0.5754 0.2522 0.0950 20955TIP3 H117488 10.918 1.292 0.682 0.5093 -0.6152 1.1846 20955TIP3 H217489 10.901 1.405 0.781 1.7938 -1.2916 2.1985 20956TIP3 OH217490 6.769 0.901 1.595 0.7810 -0.2369 -0.7094 20956TIP3 H117491 6.739 0.877 1.507 0.6809 -0.6874 -0.5531 20956TIP3 H217492 6.689 0.924 1.642 0.7734 -0.5462 -0.5678 20957TIP3 OH217493 9.204 5.291 1.456 -0.3620 -0.2675 -0.1849 20957TIP3 H117494 9.116 5.328 1.465 -0.5330 -0.6087 -0.4596 20957TIP3 H217495 9.238 5.329 1.375 0.2471 0.8811 0.5819 20958TIP3 OH217496 1.045 10.295 0.944 0.3437 -0.1548 -0.1817 20958TIP3 H117497 1.082 10.213 0.978 -1.0773 -0.8243 -0.1826 20958TIP3 H217498 0.997 10.268 0.866 0.1281 0.7489 -0.3664 20959TIP3 OH217499 10.015 2.442 20.468 0.4963 -0.1765 -0.4746 20959TIP3 H117500 10.026 2.360 20.516 1.2949 -0.0121 -0.3668 20959TIP3 H217501 9.924 2.467 20.483 0.3246 -0.9080 -0.2899 20960TIP3 OH217502 3.350 7.248 2.679 0.7447 -0.1427 -0.3307 20960TIP3 H117503 3.322 7.214 2.593 -0.7946 1.9427 -0.7442 20960TIP3 H217504 3.439 7.280 2.664 -0.2479 2.1702 -1.8396 20961TIP3 OH217505 4.828 2.617 21.475 0.0950 -0.2103 0.0518 20961TIP3 H117506 4.885 2.684 21.514 1.1630 -0.5234 -0.8816 20961TIP3 H217507 4.817 2.646 21.384 1.4253 -1.7739 -0.6680 20962TIP3 OH217508 2.486 7.265 1.287 -0.6563 -0.1322 0.4177 20962TIP3 H117509 2.400 7.286 1.325 -1.5922 -0.0107 -1.6637 20962TIP3 H217510 2.469 7.192 1.227 0.8357 -0.5451 0.4612 20963TIP3 OH217511 6.439 6.893 0.029 -0.0445 0.2853 0.1081 20963TIP3 H117512 6.534 6.896 0.043 0.0245 -0.7491 -0.0517 20963TIP3 H217513 6.426 6.932 -0.058 0.1325 1.2085 0.4789 20964TIP3 OH217514 1.802 5.253 21.955 -0.1783 -0.2157 -0.4306 20964TIP3 H117515 1.722 5.305 21.970 0.4704 0.5579 0.4397 20964TIP3 H217516 1.856 5.270 22.032 0.9477 -0.5119 -1.1341 20965TIP3 OH217517 9.155 2.992 2.532 -0.1423 0.3659 0.1685 20965TIP3 H117518 9.133 2.996 2.625 0.4515 -2.1064 0.5077 20965TIP3 H217519 9.099 2.922 2.498 0.3473 0.5740 -1.1102 20966TIP3 OH217520 2.334 7.211 3.234 0.3291 0.0742 0.3546 20966TIP3 H117521 2.365 7.288 3.283 0.9654 0.6768 -0.9336 20966TIP3 H217522 2.405 7.148 3.243 0.5807 0.2985 -0.0343 20967TIP3 OH217523 10.119 3.696 3.450 -0.3332 -0.2265 0.1826 20967TIP3 H117524 10.084 3.613 3.418 -0.9576 0.4863 -1.0389 20967TIP3 H217525 10.140 3.746 3.371 2.3506 -0.1297 0.8548 20968TIP3 OH217526 3.538 2.614 20.494 -0.1600 0.3267 0.6661 20968TIP3 H117527 3.606 2.574 20.548 -0.0520 1.9487 1.7979 20968TIP3 H217528 3.582 2.635 20.412 -0.1958 -1.6918 0.0711 20969TIP3 OH217529 4.359 6.863 19.776 0.5458 -0.3002 -0.0270 20969TIP3 H117530 4.366 6.957 19.761 -2.6484 0.3341 1.5300 20969TIP3 H217531 4.332 6.856 19.868 1.9905 -2.8404 0.2769 20970TIP3 OH217532 6.325 4.381 20.682 0.0094 -0.2050 0.8034 20970TIP3 H117533 6.392 4.440 20.717 1.1732 -0.6374 -0.5913 20970TIP3 H217534 6.367 4.341 20.606 -1.3712 -1.5345 0.7140 20971TIP3 OH217535 1.684 10.686 3.053 -0.0911 -0.3157 0.1685 20971TIP3 H117536 1.612 10.640 3.010 0.0454 -0.8522 0.4957 20971TIP3 H217537 1.654 10.698 3.143 -0.4579 0.9796 -0.1140 20972TIP3 OH217538 8.670 5.371 2.029 0.3335 -0.7368 0.3462 20972TIP3 H117539 8.580 5.392 2.054 0.9899 0.6916 1.6546 20972TIP3 H217540 8.664 5.284 1.990 -1.2699 -1.8049 2.6995 20973TIP3 OH217541 7.411 0.176 19.631 -0.0402 -0.3533 0.1895 20973TIP3 H117542 7.398 0.114 19.559 -1.5754 -1.0422 1.0119 20973TIP3 H217543 7.496 0.152 19.668 0.9211 0.2057 -1.5469 20974TIP3 OH217544 7.827 4.110 0.518 -0.1129 -0.5333 0.2021 20974TIP3 H117545 7.775 4.037 0.552 0.0358 -0.6723 0.1361 20974TIP3 H217546 7.824 4.100 0.423 -2.4464 1.1818 -0.0021 20975TIP3 OH217547 6.157 3.707 22.285 -0.1778 -0.0154 -0.5668 20975TIP3 H117548 6.162 3.733 22.193 -0.4281 -0.0819 -0.5989 20975TIP3 H217549 6.247 3.714 22.317 -0.2648 1.0585 -0.5286 20976TIP3 OH217550 2.597 9.399 3.236 0.0228 0.3401 -0.5403 20976TIP3 H117551 2.656 9.436 3.301 -0.2383 -0.7113 0.3269 20976TIP3 H217552 2.513 9.444 3.252 -0.2164 -0.3793 0.3107 20977TIP3 OH217553 0.135 1.277 1.781 0.3226 0.0672 -0.3262 20977TIP3 H117554 0.091 1.359 1.760 -1.0322 -0.3382 0.7427 20977TIP3 H217555 0.216 1.303 1.824 -0.4016 0.8590 0.5960 20978TIP3 OH217556 2.160 10.593 20.190 -0.7822 -0.1535 -0.3005 20978TIP3 H117557 2.124 10.512 20.154 1.0331 -0.3858 -1.7656 20978TIP3 H217558 2.248 10.599 20.152 0.2628 1.0165 2.0640 20979TIP3 OH217559 9.862 2.074 20.391 -0.3302 0.3582 -0.1479 20979TIP3 H117560 9.788 2.033 20.436 0.6231 -0.6746 0.5128 20979TIP3 H217561 9.902 2.130 20.458 1.9907 -2.3145 0.8738 20980TIP3 OH217562 2.853 0.696 21.123 -0.0922 0.0369 -0.1711 20980TIP3 H117563 2.777 0.713 21.069 0.9052 2.0257 -1.0454 20980TIP3 H217564 2.833 0.614 21.168 -1.9604 -0.4147 -1.7191 20981TIP3 OH217565 8.113 1.305 3.406 -0.4885 0.7419 0.4146 20981TIP3 H117566 8.161 1.315 3.489 -0.8661 0.0086 0.7365 20981TIP3 H217567 8.024 1.282 3.433 -0.3286 -0.7121 -0.1870 20982TIP3 OH217568 5.152 4.745 0.158 0.5460 0.3174 -0.2944 20982TIP3 H117569 5.202 4.752 0.077 -1.0361 -1.6378 -1.5204 20982TIP3 H217570 5.171 4.657 0.191 0.4935 0.7701 1.0304 20983TIP3 OH217571 9.940 4.348 3.899 -0.5132 -0.3745 -0.1916 20983TIP3 H117572 9.923 4.256 3.917 -0.4374 -0.3293 0.1077 20983TIP3 H217573 10.026 4.365 3.937 -0.2220 -0.3521 -0.8491 20984TIP3 OH217574 7.346 6.524 2.927 -0.1139 0.2970 0.1890 20984TIP3 H117575 7.367 6.485 3.012 -1.1843 0.2566 0.4420 20984TIP3 H217576 7.255 6.553 2.935 0.2985 1.8535 -0.3647 20985TIP3 OH217577 9.010 1.708 18.840 0.3568 -0.2822 -0.3534 20985TIP3 H117578 9.079 1.695 18.775 -0.0457 0.8446 -1.0119 20985TIP3 H217579 8.931 1.671 18.800 0.3596 -0.6991 0.0123 20986TIP3 OH217580 10.551 4.691 2.348 -0.6401 0.2529 -0.1747 20986TIP3 H117581 10.613 4.700 2.276 -1.2077 -0.3892 -0.7428 20986TIP3 H217582 10.606 4.696 2.427 0.0797 0.1144 -0.6579 20987TIP3 OH217583 7.318 1.270 18.933 0.1247 0.3995 -0.2322 20987TIP3 H117584 7.329 1.320 18.852 -0.3297 0.8082 -0.0392 20987TIP3 H217585 7.325 1.335 19.003 1.0903 -0.0336 0.0890 20988TIP3 OH217586 11.134 3.843 20.579 0.1723 0.0761 0.0219 20988TIP3 H117587 11.155 3.782 20.650 -0.5050 0.2863 0.4188 20988TIP3 H217588 11.122 3.928 20.623 -0.2630 0.2043 -0.3343 20989TIP3 OH217589 5.259 8.549 19.226 0.3170 0.8106 -0.3487 20989TIP3 H117590 5.176 8.593 19.244 0.0452 0.6211 -1.1198 20989TIP3 H217591 5.324 8.620 19.227 0.4162 0.7473 1.8715 20990TIP3 OH217592 2.421 0.543 1.180 0.1424 0.2388 0.4975 20990TIP3 H117593 2.434 0.634 1.207 1.7328 0.0776 0.3536 20990TIP3 H217594 2.447 0.491 1.256 -2.2063 -0.1153 1.1344 20991TIP3 OH217595 9.843 3.800 21.254 0.5060 0.0382 0.3655 20991TIP3 H117596 9.840 3.860 21.329 0.9108 0.6016 -0.0632 20991TIP3 H217597 9.805 3.850 21.182 0.5370 -0.3377 0.0896 20992TIP3 OH217598 10.149 10.919 19.840 -0.0391 0.6134 0.1259 20992TIP3 H117599 10.101 10.984 19.789 -0.8462 1.6347 2.0652 20992TIP3 H217600 10.199 10.971 19.903 0.7462 -0.6008 0.5293 20993TIP3 OH217601 5.857 4.626 3.341 0.3383 -0.1620 0.2547 20993TIP3 H117602 5.871 4.593 3.252 2.0464 0.0946 0.4034 20993TIP3 H217603 5.784 4.574 3.374 1.6570 -2.4545 -0.2117 20994TIP3 OH217604 9.883 5.682 20.298 0.1585 0.1569 0.8315 20994TIP3 H117605 9.807 5.699 20.243 0.6935 -0.2682 -0.0653 20994TIP3 H217606 9.954 5.666 20.236 0.9368 0.3695 1.6569 20995TIP3 OH217607 7.254 8.398 21.283 -0.1086 0.0192 0.0659 20995TIP3 H117608 7.272 8.314 21.324 -0.4721 0.2455 0.7102 20995TIP3 H217609 7.169 8.425 21.320 1.9635 2.7599 3.4302 20996TIP3 OH217610 1.167 5.756 1.928 -0.3378 0.4502 -0.3841 20996TIP3 H117611 1.226 5.693 1.970 -0.6221 0.6520 0.3375 20996TIP3 H217612 1.200 5.764 1.838 0.5437 0.3285 -0.0823 20997TIP3 OH217613 0.578 0.533 3.273 -0.3447 -0.0053 0.0734 20997TIP3 H117614 0.664 0.566 3.298 -0.1863 -0.4343 0.0976 20997TIP3 H217615 0.595 0.448 3.234 -0.7783 -0.1904 0.2765 20998TIP3 OH217616 6.671 1.652 20.248 -0.0621 0.6471 -0.4990 20998TIP3 H117617 6.661 1.574 20.302 1.0932 -0.6977 -2.1386 20998TIP3 H217618 6.604 1.643 20.181 0.1124 1.0364 -0.7276 20999TIP3 OH217619 6.896 10.585 20.640 -0.1576 0.0848 -0.8140 20999TIP3 H117620 6.926 10.519 20.702 -0.7440 1.7300 1.3298 20999TIP3 H217621 6.801 10.580 20.643 -0.1975 0.3691 -1.4128 21000TIP3 OH217622 1.248 8.277 2.762 0.0695 -0.3107 -0.3017 21000TIP3 H117623 1.252 8.239 2.674 -0.3212 0.7649 -0.8132 21000TIP3 H217624 1.288 8.364 2.752 0.7799 -0.5014 0.7796 21001TIP3 OH217625 7.493 0.615 0.095 0.6073 -0.3752 -0.8144 21001TIP3 H117626 7.568 0.563 0.125 1.3358 -1.4279 -4.0489 21001TIP3 H217627 7.526 0.704 0.090 0.8546 -0.4007 0.1259 21002TIP3 OH217628 7.457 2.616 22.133 -0.1209 0.3380 0.1370 21002TIP3 H117629 7.433 2.708 22.133 -1.1742 0.0834 1.1842 21002TIP3 H217630 7.416 2.580 22.212 0.3169 -1.0128 -0.2192 21003TIP3 OH217631 5.018 9.618 21.362 -0.0314 -0.5065 0.5169 21003TIP3 H117632 4.925 9.622 21.382 -0.0758 1.0939 0.1342 21003TIP3 H217633 5.023 9.608 21.267 0.2038 -1.8833 0.6539 21004TIP3 OH217634 9.171 7.949 2.148 0.4845 -0.0289 -0.4207 21004TIP3 H117635 9.124 8.012 2.202 2.7308 0.6876 0.8404 21004TIP3 H217636 9.171 7.868 2.199 0.6296 -0.0108 -0.3895 21005TIP3 OH217637 8.589 5.596 2.588 -0.0506 -0.0088 -0.2444 21005TIP3 H117638 8.594 5.676 2.536 1.1761 -0.9829 -1.6941 21005TIP3 H217639 8.522 5.543 2.543 -0.8993 0.1896 0.7404 21006TIP3 OH217640 11.385 6.287 1.998 -0.8169 0.0204 0.1121 21006TIP3 H117641 11.480 6.278 2.003 -1.0062 -2.3083 0.4499 21006TIP3 H217642 11.360 6.330 2.080 -0.0063 1.5196 -0.3941 21007TIP3 OH217643 0.612 5.648 1.961 0.0869 0.1617 0.0251 21007TIP3 H117644 0.589 5.618 2.049 -2.0390 0.8801 -0.2210 21007TIP3 H217645 0.618 5.743 1.969 1.0024 0.1536 -0.4020 21008TIP3 OH217646 10.817 11.547 0.752 -0.3442 -0.3877 0.1308 21008TIP3 H117647 10.787 11.536 0.662 0.1291 0.6769 -0.1686 21008TIP3 H217648 10.846 11.638 0.757 -0.5454 -0.3756 1.4130 21009TIP3 OH217649 11.450 7.349 19.880 0.6639 -0.3105 -0.4727 21009TIP3 H117650 11.431 7.338 19.973 2.4982 -0.7378 -0.1019 21009TIP3 H217651 11.426 7.265 19.841 0.4596 -0.3400 -0.2871 21010TIP3 OH217652 3.904 5.723 0.054 0.2772 -0.2305 0.1805 21010TIP3 H117653 3.922 5.633 0.028 0.4363 -0.1329 -0.0523 21010TIP3 H217654 3.955 5.736 0.134 0.5220 -0.2418 0.0277 21011TIP3 OH217655 5.069 9.520 21.769 -0.4648 0.4166 -0.1506 21011TIP3 H117656 5.107 9.448 21.719 -0.6327 1.4901 -1.9136 21011TIP3 H217657 5.142 9.556 21.819 -0.1957 -0.4316 0.0835 21012TIP3 OH217658 6.853 4.448 1.963 -0.0315 -0.1461 -0.6121 21012TIP3 H117659 6.919 4.378 1.960 0.7200 0.4741 0.5305 21012TIP3 H217660 6.800 4.427 2.040 0.8824 1.0810 0.4034 21013TIP3 OH217661 5.803 5.349 2.484 -0.1244 0.1191 0.4897 21013TIP3 H117662 5.782 5.376 2.394 -0.7194 -0.4503 0.4549 21013TIP3 H217663 5.819 5.255 2.477 1.6201 0.3651 0.6690 21014TIP3 OH217664 3.059 7.112 4.078 -0.4547 0.1016 0.4872 21014TIP3 H117665 2.978 7.158 4.058 -0.7804 -0.7975 -0.2970 21014TIP3 H217666 3.104 7.103 3.994 -1.1824 -2.4814 0.2865 21015TIP3 OH217667 3.502 11.115 0.480 -0.4272 0.1399 -0.7586 21015TIP3 H117668 3.560 11.043 0.451 -0.2893 -0.2198 0.3575 21015TIP3 H217669 3.562 11.185 0.505 -0.4844 0.0025 -0.2143 21016TIP3 OH217670 0.277 8.577 22.198 -0.1498 -0.1474 0.0579 21016TIP3 H117671 0.352 8.608 22.146 0.2075 0.8456 1.1191 21016TIP3 H217672 0.200 8.601 22.146 0.2424 -1.1215 -1.0153 21017TIP3 OH217673 8.496 2.333 19.508 0.0259 -0.0088 0.3650 21017TIP3 H117674 8.517 2.427 19.504 1.6896 -0.3164 0.9970 21017TIP3 H217675 8.483 2.316 19.602 1.7706 -0.7705 0.5143 21018TIP3 OH217676 6.555 9.630 1.684 -0.3323 -0.1455 0.2505 21018TIP3 H117677 6.639 9.594 1.659 0.4764 1.6062 0.2591 21018TIP3 H217678 6.528 9.683 1.609 -0.4847 0.8206 0.9590 21019TIP3 OH217679 8.048 1.556 19.290 0.3251 0.2232 0.1163 21019TIP3 H117680 7.963 1.516 19.309 0.1772 0.6647 0.4101 21019TIP3 H217681 8.060 1.544 19.196 0.9672 -1.8202 0.4051 21020TIP3 OH217682 9.768 9.671 3.380 -0.0786 -0.1233 0.3659 21020TIP3 H117683 9.775 9.723 3.460 -1.7450 0.9198 -0.1184 21020TIP3 H217684 9.750 9.582 3.410 -1.8228 0.4692 1.1751 21021TIP3 OH217685 11.227 4.397 0.487 0.4152 0.0548 -0.3731 21021TIP3 H117686 11.229 4.386 0.582 0.5890 0.7466 -0.2868 21021TIP3 H217687 11.306 4.448 0.468 -1.8636 4.0146 -0.3030 21022TIP3 OH217688 8.563 0.303 3.576 -0.4503 -0.2630 -0.0727 21022TIP3 H117689 8.639 0.253 3.606 -0.3744 -0.5385 -0.7191 21022TIP3 H217690 8.504 0.237 3.540 -0.4605 0.0855 -0.6981 21023TIP3 OH217691 4.087 0.389 22.072 -0.0730 -0.5947 -0.5306 21023TIP3 H117692 4.165 0.443 22.077 -1.0019 0.6955 1.1263 21023TIP3 H217693 4.099 0.323 22.140 -1.0680 0.6033 0.8817 21024TIP3 OH217694 2.608 3.319 21.403 -0.5021 -0.1993 0.5764 21024TIP3 H117695 2.655 3.285 21.480 -2.4965 -1.1873 1.4457 21024TIP3 H217696 2.533 3.367 21.440 -0.1361 1.4790 -0.7452 21025TIP3 OH217697 10.514 2.325 19.482 0.1965 0.4108 0.0101 21025TIP3 H117698 10.428 2.367 19.491 -0.0404 0.1824 -1.0604 21025TIP3 H217699 10.503 2.264 19.409 0.7708 -0.9218 0.9997 21026TIP3 OH217700 9.521 8.992 1.746 -0.2180 -0.3248 -0.0155 21026TIP3 H117701 9.501 9.061 1.810 0.1081 -1.2252 1.1019 21026TIP3 H217702 9.436 8.966 1.712 -0.5102 -0.5372 0.8366 21027TIP3 OH217703 0.873 3.876 22.057 0.4789 0.5349 -0.0054 21027TIP3 H117704 0.827 3.792 22.055 0.4215 0.5573 0.2357 21027TIP3 H217705 0.965 3.853 22.065 0.3016 0.4795 2.7731 21028TIP3 OH217706 5.022 3.861 0.250 -0.4173 0.1012 -0.2586 21028TIP3 H117707 5.005 3.788 0.190 1.9157 0.2020 -1.1619 21028TIP3 H217708 5.071 3.821 0.323 -3.1294 0.0017 1.6379 21029TIP3 OH217709 4.364 11.220 2.772 -0.3279 0.0506 0.2292 21029TIP3 H117710 4.314 11.214 2.690 -1.4442 1.8195 0.7116 21029TIP3 H217711 4.297 11.226 2.840 0.5477 0.9820 1.0429 21030TIP3 OH217712 9.980 10.517 0.698 -0.1691 -0.1502 0.0364 21030TIP3 H117713 10.044 10.463 0.650 -0.4133 -1.4105 1.0772 21030TIP3 H217714 9.899 10.506 0.648 0.4407 1.7537 -1.5062 21031TIP3 OH217715 5.364 4.322 22.333 -0.7315 -0.1683 0.0714 21031TIP3 H117716 5.357 4.374 22.254 1.2189 -0.6733 -0.4849 21031TIP3 H217717 5.428 4.368 22.387 0.0362 -1.2806 0.1407 21032TIP3 OH217718 6.216 10.844 2.412 -0.5235 0.4858 -0.1679 21032TIP3 H117719 6.226 10.784 2.486 -0.9616 -1.1402 -1.3713 21032TIP3 H217720 6.287 10.907 2.423 0.8803 -1.1025 0.3787 21033TIP3 OH217721 0.494 1.354 18.822 -0.1661 0.0264 0.1115 21033TIP3 H117722 0.556 1.327 18.754 0.5296 1.6246 0.0675 21033TIP3 H217723 0.519 1.302 18.899 -0.6234 -1.4067 -0.6625 21034TIP3 OH217724 1.667 1.214 19.477 0.1122 0.5896 0.1072 21034TIP3 H117725 1.596 1.232 19.415 0.1758 -0.9226 -0.4543 21034TIP3 H217726 1.641 1.258 19.557 -1.2190 0.5039 -0.2485 21035TIP3 OH217727 2.188 1.019 0.496 0.3387 -0.3696 0.1853 21035TIP3 H117728 2.246 1.074 0.548 -0.2127 -0.0881 0.5126 21035TIP3 H217729 2.173 1.068 0.415 0.4855 -0.4086 0.1331 21036TIP3 OH217730 11.346 8.299 20.921 -0.1471 -0.0850 -0.6646 21036TIP3 H117731 11.254 8.279 20.902 -0.1505 0.8718 -1.7836 21036TIP3 H217732 11.367 8.246 20.998 -1.2395 -1.3478 -1.1998 21037TIP3 OH217733 2.906 0.949 21.270 -0.0807 0.2081 0.4282 21037TIP3 H117734 2.966 0.876 21.288 1.2220 0.8805 -0.9660 21037TIP3 H217735 2.932 1.017 21.331 -0.5817 -0.0949 0.9919 21038TIP3 OH217736 4.568 8.914 22.322 0.2749 -0.1527 -0.7076 21038TIP3 H117737 4.644 8.859 22.342 -0.4623 -0.7654 0.6043 21038TIP3 H217738 4.529 8.874 22.245 1.4867 0.4079 -1.6384 21039TIP3 OH217739 8.735 8.833 21.488 -0.7127 -0.2721 -0.0535 21039TIP3 H117740 8.776 8.780 21.420 0.1097 -0.4739 0.5783 21039TIP3 H217741 8.742 8.923 21.456 -1.4400 -0.4717 -0.7909 21040TIP3 OH217742 10.519 6.887 0.569 0.3578 0.5412 -0.3673 21040TIP3 H117743 10.575 6.958 0.600 0.8775 -0.8616 2.1751 21040TIP3 H217744 10.573 6.840 0.505 1.0335 0.8950 -0.0725 21041TIP3 OH217745 1.161 8.773 22.256 -0.0020 0.3022 0.3196 21041TIP3 H117746 1.124 8.758 22.169 1.4655 0.5398 -0.3696 21041TIP3 H217747 1.227 8.704 22.266 -0.8219 -0.3395 1.6750 21042TIP3 OH217748 7.398 4.273 20.790 0.8858 -0.1975 0.6824 21042TIP3 H117749 7.374 4.365 20.802 -0.0279 -0.2489 -0.6070 21042TIP3 H217750 7.482 4.276 20.744 0.4010 0.0049 -0.2050 21043TIP3 OH217751 9.621 9.011 3.444 0.3204 0.1142 -0.2975 21043TIP3 H117752 9.642 9.062 3.522 0.0930 0.2781 -0.3406 21043TIP3 H217753 9.526 8.999 3.448 0.2730 0.3462 -0.6813 21044TIP3 OH217754 0.126 10.717 20.203 0.3726 0.7889 0.6769 21044TIP3 H117755 0.062 10.787 20.217 -0.6666 -0.1717 0.8551 21044TIP3 H217756 0.096 10.646 20.259 -0.6779 -1.1169 -2.0859 21045TIP3 OH217757 10.742 3.810 20.006 -0.3220 0.2474 -0.4218 21045TIP3 H117758 10.673 3.844 20.063 1.5252 1.3636 1.2951 21045TIP3 H217759 10.743 3.716 20.023 -1.0371 0.3025 -0.0204 21046TIP3 OH217760 4.043 5.611 21.897 0.0943 0.0640 0.0880 21046TIP3 H117761 4.064 5.539 21.956 -0.3398 -0.9688 -0.9787 21046TIP3 H217762 4.123 5.624 21.845 0.3731 0.7712 0.6619 21047TIP3 OH217763 8.586 10.019 3.331 0.2081 -0.2953 -0.3143 21047TIP3 H117764 8.564 9.978 3.414 0.8548 -1.1663 -0.5502 21047TIP3 H217765 8.680 10.037 3.338 0.3562 -0.7597 -0.9991 21048TIP3 OH217766 1.028 4.492 21.320 0.1520 0.2593 -0.3519 21048TIP3 H117767 0.990 4.414 21.360 -2.1956 1.1097 -0.8040 21048TIP3 H217768 1.077 4.458 21.244 -2.4631 -0.7095 -1.7351 21049TIP3 OH217769 2.522 8.164 0.689 -0.5948 -0.3977 0.1186 21049TIP3 H117770 2.615 8.177 0.707 -1.0476 2.4778 0.8069 21049TIP3 H217771 2.507 8.209 0.606 -1.2733 -1.4898 -0.3847 21050TIP3 OH217772 4.972 0.340 0.660 0.3121 0.2809 -0.3876 21050TIP3 H117773 4.884 0.367 0.634 0.9213 1.3542 -1.4930 21050TIP3 H217774 5.020 0.423 0.668 1.6918 -0.3411 -1.6796 21051TIP3 OH217775 5.213 3.303 22.225 0.3712 -0.4734 0.5377 21051TIP3 H117776 5.153 3.346 22.164 1.1450 1.7111 1.2107 21051TIP3 H217777 5.243 3.226 22.178 -0.4381 0.1552 -1.1123 21052TIP3 OH217778 4.080 11.255 1.720 -0.1435 0.0612 0.1083 21052TIP3 H117779 4.146 11.193 1.690 -2.7021 -2.6139 -0.4156 21052TIP3 H217780 4.098 11.267 1.813 0.8577 -0.8534 0.0494 21053TIP3 OH217781 5.914 6.136 0.782 -0.1727 0.4368 -0.4042 21053TIP3 H117782 5.973 6.067 0.750 1.4746 2.4037 -1.8234 21053TIP3 H217783 5.949 6.159 0.868 0.8899 1.2684 -1.0394 21054TIP3 OH217784 10.281 5.293 4.077 -0.0696 0.6150 0.0726 21054TIP3 H117785 10.319 5.208 4.100 0.6202 1.0235 0.4757 21054TIP3 H217786 10.215 5.310 4.144 -0.7756 0.0336 -0.4658 21055TIP3 OH217787 5.142 10.522 2.301 -0.3050 0.4459 0.5014 21055TIP3 H117788 5.223 10.508 2.252 -0.2041 -0.0864 0.8125 21055TIP3 H217789 5.164 10.589 2.365 -0.6450 1.7085 -0.6507 21056TIP3 OH217790 11.073 7.149 3.404 0.4128 -0.1629 0.0584 21056TIP3 H117791 11.029 7.086 3.347 0.0185 -0.1199 0.3067 21056TIP3 H217792 11.024 7.145 3.487 -0.5211 1.4659 -0.3629 21057TIP3 OH217793 2.522 7.343 20.784 0.1799 -0.2036 -0.1757 21057TIP3 H117794 2.616 7.345 20.804 -0.0650 -0.6643 1.0782 21057TIP3 H217795 2.518 7.321 20.690 1.3123 -0.4302 -0.1847 21058TIP3 OH217796 4.318 0.588 2.866 0.2535 -0.4110 -0.2999 21058TIP3 H117797 4.295 0.550 2.951 2.4530 -1.8432 -0.2618 21058TIP3 H217798 4.255 0.551 2.805 -0.9180 0.0944 0.5669 21059TIP3 OH217799 5.706 0.685 1.561 -0.0168 0.0573 0.4423 21059TIP3 H117800 5.655 0.606 1.543 0.1497 0.3925 -1.8035 21059TIP3 H217801 5.662 0.754 1.511 1.2722 0.8408 0.3261 21060TIP3 OH217802 2.091 0.089 1.897 -0.1519 -0.0492 0.1335 21060TIP3 H117803 2.165 0.123 1.846 -2.1116 1.2687 -2.0812 21060TIP3 H217804 2.061 0.013 1.847 -1.1277 0.3009 0.1539 21061TIP3 OH217805 2.367 10.545 2.477 -0.2373 0.3925 0.4034 21061TIP3 H117806 2.385 10.535 2.384 0.3712 1.1933 0.4290 21061TIP3 H217807 2.284 10.593 2.480 1.1724 2.9623 0.2323 21062TIP3 OH217808 8.831 8.367 20.144 0.8801 -0.5060 -0.2209 21062TIP3 H117809 8.790 8.442 20.188 0.7932 -0.0820 -1.0040 21062TIP3 H217810 8.795 8.290 20.188 -0.7297 -0.1449 -0.8356 21063TIP3 OH217811 9.673 10.166 0.465 0.1376 0.7675 -0.2088 21063TIP3 H117812 9.706 10.253 0.485 1.1178 -0.1947 3.0714 21063TIP3 H217813 9.733 10.106 0.510 -2.5971 -1.3850 0.9472 21064TIP3 OH217814 9.529 3.862 4.267 -0.3850 0.2563 0.2203 21064TIP3 H117815 9.517 3.820 4.182 0.5695 0.3421 0.0274 21064TIP3 H217816 9.557 3.791 4.325 0.4526 0.4646 0.0854 21065TIP3 OH217817 0.236 10.562 2.678 0.1145 0.6561 -0.6550 21065TIP3 H117818 0.324 10.526 2.683 0.1460 0.8016 -0.1373 21065TIP3 H217819 0.237 10.619 2.601 0.0149 -0.5682 -1.5899 21066TIP3 OH217820 4.538 6.121 2.803 0.0715 0.0564 -0.6736 21066TIP3 H117821 4.617 6.089 2.760 0.8150 -1.0146 1.3847 21066TIP3 H217822 4.526 6.209 2.767 1.3834 -0.2747 -2.0526 21067TIP3 OH217823 9.667 3.814 0.540 -0.1287 0.1901 -0.1452 21067TIP3 H117824 9.736 3.773 0.487 -1.4147 -1.8465 -0.3487 21067TIP3 H217825 9.710 3.890 0.580 1.6044 0.2838 -2.0070 21068TIP3 OH217826 5.574 0.865 3.557 0.1366 0.0801 -0.5615 21068TIP3 H117827 5.496 0.890 3.508 -0.1779 0.4233 0.1006 21068TIP3 H217828 5.606 0.947 3.595 -1.7164 -0.5511 2.8408 21069TIP3 OH217829 3.647 5.394 22.153 -0.2560 0.0849 0.1553 21069TIP3 H117830 3.711 5.372 22.220 0.0347 1.7155 0.4527 21069TIP3 H217831 3.699 5.428 22.080 -0.5859 -1.4620 -0.8484 21070TIP3 OH217832 9.544 4.836 2.312 0.8430 -0.4226 0.3181 21070TIP3 H117833 9.626 4.881 2.330 0.4825 -0.0060 0.9552 21070TIP3 H217834 9.559 4.790 2.229 1.6670 -0.2406 0.3628 21071TIP3 OH217835 7.545 5.110 21.081 -0.0001 -0.2906 0.2983 21071TIP3 H117836 7.475 5.065 21.128 -1.2576 0.8874 -0.3933 21071TIP3 H217837 7.582 5.043 21.024 -1.4229 -0.6392 -0.2615 21072TIP3 OH217838 1.391 4.466 1.288 0.1864 -0.0865 -0.5941 21072TIP3 H117839 1.473 4.439 1.247 1.4221 1.8119 0.4455 21072TIP3 H217840 1.349 4.523 1.224 0.9264 0.9253 -0.2075 21073TIP3 OH217841 7.693 9.979 21.394 -0.0714 -0.3222 0.2858 21073TIP3 H117842 7.788 9.970 21.382 -0.2941 -3.1375 -0.2473 21073TIP3 H217843 7.681 9.992 21.488 0.8919 2.8359 0.0681 21074TIP3 OH217844 8.959 2.793 22.309 0.0083 -0.0217 -0.2904 21074TIP3 H117845 9.014 2.844 22.368 -1.3823 1.6694 -0.3927 21074TIP3 H217846 8.892 2.754 22.366 -0.2834 0.1486 -0.5135 21075TIP3 OH217847 7.002 5.697 21.835 -0.0613 -0.6660 -0.1855 21075TIP3 H117848 6.967 5.614 21.801 0.7696 -0.5486 -1.3875 21075TIP3 H217849 7.080 5.714 21.781 1.4003 -0.5023 1.8579 21076TIP3 OH217850 1.299 7.604 1.497 -0.4364 -0.0468 0.5650 21076TIP3 H117851 1.253 7.553 1.564 1.2198 -1.1574 0.8955 21076TIP3 H217852 1.348 7.540 1.447 2.4160 1.2228 1.5216 21077TIP3 OH217853 0.213 3.989 1.242 0.1331 -0.3257 -0.3128 21077TIP3 H117854 0.202 3.947 1.327 -0.4102 -0.8449 -0.6326 21077TIP3 H217855 0.300 4.027 1.245 -0.1768 0.3541 0.7791 21078TIP3 OH217856 0.193 9.634 21.850 -0.3483 0.0086 0.0834 21078TIP3 H117857 0.103 9.627 21.883 0.2021 -1.3957 1.3902 21078TIP3 H217858 0.240 9.562 21.892 1.0725 -0.1657 -1.6867 21079TIP3 OH217859 5.364 5.422 1.921 0.0424 0.1388 -0.5751 21079TIP3 H117860 5.383 5.330 1.941 0.5530 0.0627 -1.3770 21079TIP3 H217861 5.440 5.469 1.956 0.6000 0.0742 -1.6512 21080TIP3 OH217862 3.531 2.883 22.114 -0.0150 0.1857 0.4524 21080TIP3 H117863 3.551 2.802 22.161 0.4486 -0.0643 -0.1532 21080TIP3 H217864 3.447 2.867 22.073 0.2951 -0.1683 -0.0483 21081TIP3 OH217865 9.236 5.612 2.086 -0.3563 0.1686 -0.0332 21081TIP3 H117866 9.195 5.693 2.057 -1.5365 -0.3130 0.2344 21081TIP3 H217867 9.258 5.628 2.178 0.0650 0.4202 -0.1723 21082TIP3 OH217868 5.268 6.609 3.194 -0.1057 0.6895 -0.0304 21082TIP3 H117869 5.362 6.604 3.177 0.0965 0.6907 0.9935 21082TIP3 H217870 5.254 6.699 3.224 -0.4179 0.6604 -0.0885 21083TIP3 OH217871 8.668 8.602 20.253 0.0012 0.0500 0.0976 21083TIP3 H117872 8.680 8.694 20.278 1.3007 -0.1355 0.2105 21083TIP3 H217873 8.724 8.554 20.313 -1.1746 -0.8908 0.4730 21084TIP3 OH217874 8.133 2.678 21.816 0.1908 -0.6903 -0.2766 21084TIP3 H117875 8.157 2.697 21.907 -0.9158 -0.9318 0.0832 21084TIP3 H217876 8.043 2.646 21.821 0.4344 -1.6210 -1.3584 21085TIP3 OH217877 0.769 3.974 0.525 0.1512 -0.0093 -0.0372 21085TIP3 H117878 0.778 4.068 0.507 -0.1689 -0.0979 -0.6846 21085TIP3 H217879 0.859 3.940 0.518 0.0840 0.0029 -1.3149 21086TIP3 OH217880 8.901 2.583 19.308 0.0070 0.0458 -0.6558 21086TIP3 H117881 8.930 2.584 19.217 -0.8171 -0.5042 -0.9394 21086TIP3 H217882 8.945 2.508 19.347 0.9636 0.7376 -0.3852 21087TIP3 OH217883 10.005 11.163 3.408 -0.2646 -0.1210 0.2469 21087TIP3 H117884 10.054 11.113 3.473 1.4917 0.8893 -0.2547 21087TIP3 H217885 9.962 11.095 3.355 1.8371 -1.1598 -0.2471 21088TIP3 OH217886 10.205 2.483 0.791 0.3903 -0.5738 -0.4478 21088TIP3 H117887 10.202 2.429 0.711 0.9053 -1.1690 -0.0746 21088TIP3 H217888 10.262 2.556 0.768 0.2621 -0.5599 -0.7331 21089TIP3 OH217889 8.943 8.288 2.958 -0.2907 -0.1355 -0.1719 21089TIP3 H117890 8.993 8.348 2.902 -1.4632 0.0992 -1.0301 21089TIP3 H217891 9.008 8.231 2.997 0.6428 0.1693 -1.2243 21090TIP3 OH217892 0.604 5.807 19.842 -0.3885 0.4998 0.3809 21090TIP3 H117893 0.575 5.740 19.904 -1.4594 -2.2414 -2.8193 21090TIP3 H217894 0.561 5.784 19.760 1.9255 3.1859 -1.7734 21091TIP3 OH217895 6.211 5.957 3.022 -0.0852 -0.6073 0.1728 21091TIP3 H117896 6.248 5.869 3.012 0.7805 -0.3279 0.8328 21091TIP3 H217897 6.260 6.011 2.960 -0.4320 -0.5382 -0.0402 21092TIP3 OH217898 1.626 1.575 3.197 -0.1270 0.1352 0.1573 21092TIP3 H117899 1.592 1.522 3.269 0.3418 -1.4677 -0.7535 21092TIP3 H217900 1.563 1.645 3.187 -1.8961 -1.3926 0.0838 21093TIP3 OH217901 9.992 0.993 0.371 -0.2007 -0.0414 -0.1891 21093TIP3 H117902 10.025 0.972 0.283 -0.3761 -0.2737 -0.1999 21093TIP3 H217903 9.952 0.912 0.401 -0.4272 0.1325 -0.0223 21094TIP3 OH217904 1.493 1.862 19.440 0.3464 0.7182 -0.1391 21094TIP3 H117905 1.438 1.803 19.491 0.2899 -0.7199 -1.7886 21094TIP3 H217906 1.484 1.946 19.484 -0.6424 -0.1867 1.4929 21095TIP3 OH217907 7.510 8.523 1.148 -0.2161 0.2152 -0.6509 21095TIP3 H117908 7.518 8.429 1.131 0.0934 0.1571 -0.2258 21095TIP3 H217909 7.434 8.531 1.206 0.2320 0.1335 -0.0393 21096TIP3 OH217910 8.110 4.812 19.953 0.7259 -0.5973 -0.7974 21096TIP3 H117911 8.139 4.728 19.918 -0.1730 -0.5033 -1.8048 21096TIP3 H217912 8.123 4.804 20.048 -0.9874 -2.5703 -0.6421 21097TIP3 OH217913 0.351 2.574 2.814 0.0667 0.3568 -0.2229 21097TIP3 H117914 0.357 2.483 2.845 -0.0130 0.8302 1.2485 21097TIP3 H217915 0.310 2.567 2.728 -1.2026 -0.9074 0.4491 21098TIP3 OH217916 5.033 1.197 21.455 0.0698 -0.1092 -0.4989 21098TIP3 H117917 5.003 1.224 21.542 2.1426 -1.6747 0.8124 21098TIP3 H217918 5.066 1.277 21.415 -0.5579 0.5674 0.2913 21099TIP3 OH217919 10.684 2.537 1.239 0.3448 0.1192 -0.5064 21099TIP3 H117920 10.709 2.598 1.308 0.3147 -2.2390 1.7309 21099TIP3 H217921 10.590 2.524 1.251 0.1308 0.4476 -1.6877 21100TIP3 OH217922 4.116 5.338 3.407 0.1549 0.3999 -0.6485 21100TIP3 H117923 4.069 5.299 3.333 1.5170 -0.7948 -0.9295 21100TIP3 H217924 4.134 5.265 3.466 0.0089 1.1623 0.3760 21101TIP3 OH217925 4.483 3.899 21.246 -0.0919 0.4572 -0.4946 21101TIP3 H117926 4.509 3.987 21.274 1.3307 -0.0439 -0.1196 21101TIP3 H217927 4.564 3.848 21.252 -0.4711 -0.4427 -2.4977 21102TIP3 OH217928 8.130 0.382 1.343 0.5568 0.3403 -0.4218 21102TIP3 H117929 8.223 0.389 1.367 0.2795 -0.2520 0.9120 21102TIP3 H217930 8.088 0.454 1.390 0.1523 -0.2225 0.1000 21103TIP3 OH217931 11.263 6.335 1.696 0.2772 -0.2158 0.0558 21103TIP3 H117932 11.358 6.330 1.689 0.4846 0.8568 1.5488 21103TIP3 H217933 11.243 6.299 1.783 -0.3753 2.0065 0.8883 21104TIP3 OH217934 11.196 2.519 2.128 -0.3389 -0.3035 0.4705 21104TIP3 H117935 11.137 2.459 2.082 2.8911 -2.2842 -1.4647 21104TIP3 H217936 11.280 2.473 2.131 2.2549 3.8103 -0.5730 21105TIP3 OH217937 3.839 11.363 1.274 -0.1193 0.5576 0.4480 21105TIP3 H117938 3.879 11.295 1.220 -1.4579 -1.4812 1.8530 21105TIP3 H217939 3.874 11.347 1.362 -1.0176 1.2264 0.9469 21106TIP3 OH217940 7.092 8.905 0.141 -1.1025 0.1419 -0.6704 21106TIP3 H117941 7.137 8.901 0.056 0.5839 0.9461 0.1387 21106TIP3 H217942 7.012 8.854 0.128 -0.3992 -0.5937 -2.4512 21107TIP3 OH217943 10.642 9.678 1.548 -0.2871 0.4711 -0.0700 21107TIP3 H117944 10.673 9.768 1.550 0.5889 0.2360 -1.4783 21107TIP3 H217945 10.660 9.648 1.459 -0.5947 -1.0862 0.3483 21108TIP3 OH217946 8.638 7.736 19.139 0.3697 0.0294 0.1742 21108TIP3 H117947 8.617 7.651 19.102 1.6703 -0.7538 1.1360 21108TIP3 H217948 8.705 7.772 19.081 -0.5976 0.6847 -0.5662 21109TIP3 OH217949 10.181 11.063 20.268 0.0658 0.2497 0.2205 21109TIP3 H117950 10.219 11.041 20.353 -1.0529 0.6769 0.8529 21109TIP3 H217951 10.087 11.059 20.282 -0.1944 -1.5226 -1.4885 21110TIP3 OH217952 5.338 0.500 0.339 -0.1197 0.2437 0.5144 21110TIP3 H117953 5.246 0.527 0.346 -0.9762 -1.6794 -1.6929 21110TIP3 H217954 5.372 0.550 0.264 0.1614 -0.1243 0.3912 21111TIP3 OH217955 3.866 2.051 1.626 0.0395 -0.1484 -0.3518 21111TIP3 H117956 3.904 2.138 1.637 2.6335 -1.3099 0.8013 21111TIP3 H217957 3.879 2.030 1.533 1.2661 -0.0397 -0.2269 21112TIP3 OH217958 0.678 10.071 2.391 -0.1867 -0.3182 -0.0980 21112TIP3 H117959 0.611 10.033 2.335 -1.3172 -0.3455 1.2208 21112TIP3 H217960 0.671 10.165 2.377 -1.0361 -0.2658 0.5738 21113TIP3 OH217961 8.217 11.146 21.244 0.8916 -0.3837 -0.4504 21113TIP3 H117962 8.208 11.200 21.322 1.5753 1.3606 -1.5222 21113TIP3 H217963 8.311 11.133 21.234 0.7143 -3.8333 1.0529 21114TIP3 OH217964 7.477 2.583 0.218 0.8790 -0.5050 -0.2707 21114TIP3 H117965 7.508 2.576 0.127 -0.0914 -0.5209 -0.6213 21114TIP3 H217966 7.385 2.609 0.209 0.5573 -1.2403 0.6841 21115TIP3 OH217967 4.755 8.998 19.007 0.0916 -0.0401 0.8773 21115TIP3 H117968 4.810 8.932 18.965 0.4010 0.9474 -0.3216 21115TIP3 H217969 4.673 8.995 18.958 0.4939 1.2024 0.0834 21116TIP3 OH217970 9.075 6.311 20.956 0.7569 -0.1610 -0.2256 21116TIP3 H117971 9.136 6.239 20.971 -0.8638 -1.6597 -0.5372 21116TIP3 H217972 9.092 6.336 20.865 0.5926 -0.8916 -0.4659 21117TIP3 OH217973 7.622 2.915 3.347 -0.6673 0.3265 -0.3902 21117TIP3 H117974 7.666 2.832 3.366 -1.5621 0.0019 0.3182 21117TIP3 H217975 7.536 2.890 3.315 -1.2368 0.9876 0.5770 21118TIP3 OH217976 0.059 0.833 21.998 -0.0923 -0.3870 0.4736 21118TIP3 H117977 0.143 0.877 22.008 0.3562 -1.0549 -0.1581 21118TIP3 H217978 0.067 0.752 22.049 0.2075 -1.1562 -0.7308 21119TIP3 OH217979 10.291 7.031 0.597 0.0809 0.6212 -0.2917 21119TIP3 H117980 10.356 6.960 0.599 0.4896 0.9712 2.2995 21119TIP3 H217981 10.339 7.106 0.563 1.0704 0.8624 1.5441 21120TIP3 OH217982 3.608 6.616 1.394 0.3667 -0.5623 -0.3510 21120TIP3 H117983 3.582 6.647 1.307 -0.2085 -0.9061 -0.3079 21120TIP3 H217984 3.592 6.691 1.451 -2.0202 -1.1978 -0.0723 21121TIP3 OH217985 7.300 4.482 2.941 0.8049 -0.2855 0.5328 21121TIP3 H117986 7.251 4.500 2.861 0.3915 -1.4768 0.4920 21121TIP3 H217987 7.332 4.568 2.970 0.1194 0.2871 -0.3575 21122TIP3 OH217988 6.375 6.914 1.451 -0.3659 -0.3077 0.8766 21122TIP3 H117989 6.285 6.947 1.455 -0.9958 -1.8450 0.4885 21122TIP3 H217990 6.414 6.960 1.377 -1.4335 -0.9289 -0.1066 21123TIP3 OH217991 7.934 4.354 1.261 0.0505 0.7948 -0.4648 21123TIP3 H117992 7.930 4.330 1.169 1.0083 0.6210 -0.4644 21123TIP3 H217993 7.893 4.280 1.307 0.1385 0.6004 -0.6981 21124TIP3 OH217994 6.804 10.222 1.681 -0.2301 0.4652 0.1599 21124TIP3 H117995 6.720 10.263 1.700 -0.4509 1.6704 -2.8035 21124TIP3 H217996 6.790 10.129 1.700 -1.4787 0.9444 1.8272 21125TIP3 OH217997 10.324 2.087 2.520 -0.9017 -0.0680 0.5020 21125TIP3 H117998 10.375 2.160 2.485 0.3542 -0.7144 0.8967 21125TIP3 H217999 10.267 2.126 2.586 -2.1459 0.9205 -1.1034 21126TIP3 OH218000 1.841 6.779 1.174 -0.2370 0.7545 -0.1890 21126TIP3 H118001 1.886 6.747 1.096 0.0766 1.7952 -0.4539 21126TIP3 H218002 1.911 6.815 1.229 -0.4640 0.0961 0.5476 21127TIP3 OH218003 7.131 3.969 1.378 -0.3752 1.2223 -0.1588 21127TIP3 H118004 7.139 3.919 1.459 -0.6783 1.9047 0.3026 21127TIP3 H218005 7.040 4.000 1.377 -0.9667 -0.3440 -1.7063 21128TIP3 OH218006 7.241 5.141 0.357 -0.4435 -0.3738 -0.5904 21128TIP3 H118007 7.190 5.217 0.332 -0.8761 -0.1867 0.7733 21128TIP3 H218008 7.324 5.151 0.311 -1.5008 -0.5509 -2.6500 21129TIP3 OH218009 0.514 7.031 20.870 0.3467 0.1230 -0.0480 21129TIP3 H118010 0.455 6.976 20.819 1.7602 -0.7133 -0.8594 21129TIP3 H218011 0.490 7.014 20.961 -0.1061 -0.8651 -0.3329 21130TIP3 OH218012 0.528 3.651 3.145 -0.2207 -0.1848 -0.4631 21130TIP3 H118013 0.501 3.597 3.219 0.3345 1.8160 1.2650 21130TIP3 H218014 0.611 3.614 3.117 -0.1367 -0.5892 0.3057 21131TIP3 OH218015 11.267 7.705 20.953 0.2394 -0.1977 -0.6765 21131TIP3 H118016 11.359 7.699 20.978 0.0534 -0.6501 -0.0820 21131TIP3 H218017 11.251 7.625 20.902 -0.6261 -1.8234 1.9369 21132TIP3 OH218018 3.384 5.367 3.439 -0.1954 -0.0635 -0.3335 21132TIP3 H118019 3.389 5.463 3.435 1.3521 -0.1531 -1.2746 21132TIP3 H218020 3.430 5.344 3.520 -0.2224 -0.0397 -0.3108 21133TIP3 OH218021 8.927 1.371 18.916 -0.0086 -0.5977 0.5434 21133TIP3 H118022 8.889 1.447 18.871 -0.9414 -1.1271 0.4055 21133TIP3 H218023 9.021 1.378 18.900 0.1343 1.3278 1.7455 21134TIP3 OH218024 4.283 2.864 18.932 0.6527 0.1300 -0.0701 21134TIP3 H118025 4.207 2.807 18.944 -0.7539 2.0027 0.3425 21134TIP3 H218026 4.334 2.822 18.863 -0.9610 -0.9695 -0.6469 21135TIP3 OH218027 8.723 7.330 0.856 -0.3990 -0.1371 0.1891 21135TIP3 H118028 8.681 7.396 0.912 -0.5073 -0.3989 0.4220 21135TIP3 H218029 8.692 7.350 0.768 -1.4426 -0.6388 0.4215 21136TIP3 OH218030 1.753 8.370 2.620 -0.4479 -0.2421 -0.6959 21136TIP3 H118031 1.717 8.287 2.651 0.0209 -0.6056 -1.0995 21136TIP3 H218032 1.715 8.436 2.677 -0.1876 -0.8216 0.1671 21137TIP3 OH218033 9.666 7.170 3.800 0.4934 -0.6759 0.0982 21137TIP3 H118034 9.726 7.228 3.847 -0.0672 -0.1205 0.1226 21137TIP3 H218035 9.687 7.083 3.835 -1.8180 -0.0283 3.5500 21138TIP3 OH218036 9.631 7.696 22.455 0.1259 -0.2801 0.1946 21138TIP3 H118037 9.689 7.755 22.408 -2.8760 1.8588 -1.1089 21138TIP3 H218038 9.659 7.702 22.547 1.2908 1.4666 -0.2490 21139TIP3 OH218039 2.035 8.216 2.560 0.5741 -0.0488 0.0432 21139TIP3 H118040 1.995 8.173 2.485 2.7805 -0.6417 -0.8642 21139TIP3 H218041 1.973 8.286 2.583 -1.3912 -1.4810 -0.6435 21140TIP3 OH218042 3.457 4.236 19.921 0.6126 -0.2579 -0.3689 21140TIP3 H118043 3.503 4.177 19.861 -0.0304 -1.3629 0.1850 21140TIP3 H218044 3.504 4.227 20.004 1.6260 1.4167 -0.7120 21141TIP3 OH218045 10.528 8.312 3.252 0.1146 0.2929 0.2500 21141TIP3 H118046 10.476 8.258 3.312 1.0876 -1.6272 -0.5377 21141TIP3 H218047 10.518 8.401 3.284 -2.0440 -0.2676 1.2840 21142TIP3 OH218048 0.069 4.831 19.954 0.3180 -0.1782 -0.8229 21142TIP3 H118049 -0.011 4.798 19.993 0.7574 0.0698 0.3080 21142TIP3 H218050 0.055 4.821 19.859 -1.5932 1.1195 -0.7309 21143TIP3 OH218051 11.118 2.729 2.726 0.8853 -0.3665 -0.0943 21143TIP3 H118052 11.136 2.770 2.811 -1.8187 -2.2079 1.5301 21143TIP3 H218053 11.160 2.643 2.732 -0.2790 -0.9545 -0.1221 21144TIP3 OH218054 2.641 2.234 20.926 0.4184 0.1032 -0.2677 21144TIP3 H118055 2.614 2.151 20.963 0.1639 0.2988 -0.0073 21144TIP3 H218056 2.690 2.211 20.847 1.2369 -0.3233 0.3562 21145TIP3 OH218057 10.143 10.996 2.145 0.3458 -0.1646 0.1080 21145TIP3 H118058 10.215 10.951 2.189 -0.2834 -1.3301 -0.0049 21145TIP3 H218059 10.139 11.082 2.187 2.1366 0.1251 -0.2693 21146TIP3 OH218060 0.333 10.279 21.899 0.1913 -0.1381 0.0718 21146TIP3 H118061 0.304 10.188 21.895 -0.5654 0.1132 -0.4043 21146TIP3 H218062 0.378 10.293 21.816 -0.8546 0.2861 -0.4471 21147TIP3 OH218063 5.877 7.166 1.332 0.5970 -0.0052 1.2234 21147TIP3 H118064 5.802 7.124 1.374 -0.6603 -2.4111 -2.8390 21147TIP3 H218065 5.860 7.260 1.339 -1.1328 -0.3992 3.0957 21148TIP3 OH218066 8.756 7.464 1.186 0.5453 0.1801 0.9654 21148TIP3 H118067 8.746 7.544 1.135 0.1295 -0.4971 -0.0409 21148TIP3 H218068 8.673 7.457 1.234 0.3546 0.0540 0.6187 21149TIP3 OH218069 8.901 6.356 0.271 -0.7498 0.4585 -0.3225 21149TIP3 H118070 8.991 6.326 0.286 0.0018 0.9534 -3.2281 21149TIP3 H218071 8.847 6.280 0.292 0.4080 -0.1956 0.4591 21150TIP3 OH218072 2.127 4.336 21.749 -0.0870 0.0669 -0.0220 21150TIP3 H118073 2.130 4.245 21.777 1.1880 0.1453 0.1752 21150TIP3 H218074 2.071 4.379 21.812 1.1640 -0.1470 1.2835 21151TIP3 OH218075 3.051 11.469 21.645 0.4038 -0.3979 -0.0595 21151TIP3 H118076 2.961 11.444 21.627 0.2734 -0.1463 0.2494 21151TIP3 H218077 3.103 11.403 21.599 0.0643 -0.5975 -0.1603 21152TIP3 OH218078 4.434 11.565 20.395 -0.2531 0.3679 -0.2303 21152TIP3 H118079 4.445 11.524 20.309 0.6194 -0.8221 0.4170 21152TIP3 H218080 4.339 11.577 20.404 -0.3998 -0.1000 -1.0856 21153TIP3 OH218081 0.207 2.301 21.154 -0.1539 -0.4870 0.2852 21153TIP3 H118082 0.248 2.227 21.199 -1.8954 -1.1234 0.9269 21153TIP3 H218083 0.139 2.261 21.100 -1.3701 0.6470 0.9214 21154TIP3 OH218084 11.077 10.194 0.433 -0.2859 -0.1513 0.2928 21154TIP3 H118085 11.108 10.179 0.522 0.5874 1.2630 0.2707 21154TIP3 H218086 11.148 10.242 0.391 -0.1517 -1.8487 -1.5714 21155TIP3 OH218087 4.292 2.482 22.141 -0.4108 -0.0156 0.6321 21155TIP3 H118088 4.357 2.441 22.084 1.5283 3.1741 0.3168 21155TIP3 H218089 4.208 2.453 22.106 0.7111 0.7645 -3.1502 21156TIP3 OH218090 8.627 1.362 1.621 0.1947 -0.4367 0.0976 21156TIP3 H118091 8.707 1.344 1.571 1.0749 0.9408 0.9622 21156TIP3 H218092 8.638 1.314 1.703 0.1990 -0.1218 0.2816 21157TIP3 OH218093 8.492 7.675 0.742 -0.0285 0.0895 -0.0202 21157TIP3 H118094 8.515 7.640 0.828 1.1001 -0.8100 -0.6481 21157TIP3 H218095 8.572 7.664 0.690 -0.4180 1.3964 -0.9536 21158TIP3 OH218096 8.698 5.368 1.757 0.4085 -0.1427 -0.5435 21158TIP3 H118097 8.612 5.382 1.797 -0.4249 -0.4425 -2.1570 21158TIP3 H218098 8.741 5.305 1.815 -0.6213 -0.3125 0.0729 21159TIP3 OH218099 3.358 0.238 21.392 -0.2419 0.0060 -0.1050 21159TIP3 H118100 3.412 0.183 21.449 1.2461 2.1769 0.7096 21159TIP3 H218101 3.354 0.323 21.436 -3.8478 0.1859 -0.4867 21160TIP3 OH218102 7.240 0.141 20.342 -0.1275 0.1026 -0.3896 21160TIP3 H118103 7.202 0.089 20.413 0.8163 1.9150 1.5385 21160TIP3 H218104 7.167 0.156 20.282 -1.2859 -0.4358 0.8371 21161TIP3 OH218105 4.034 11.163 1.157 -0.2442 0.4942 0.1987 21161TIP3 H118106 4.116 11.131 1.121 -0.0567 1.0741 0.0993 21161TIP3 H218107 4.024 11.116 1.240 -0.5184 -0.6027 -0.4429 21162TIP3 OH218108 4.514 3.263 1.601 -0.0611 0.2094 -0.0160 21162TIP3 H118109 4.528 3.250 1.695 1.4791 1.3688 -0.0431 21162TIP3 H218110 4.505 3.175 1.566 -0.3085 -0.2589 1.1783 21163TIP3 OH218111 4.400 8.803 3.417 -0.1761 0.1567 0.9782 21163TIP3 H118112 4.414 8.765 3.504 2.1073 0.6541 0.8897 21163TIP3 H218113 4.479 8.854 3.400 -1.7191 2.3266 -0.2715 21164TIP3 OH218114 8.264 1.105 22.059 -0.5925 0.4043 -0.0293 21164TIP3 H118115 8.175 1.126 22.031 0.0067 3.0172 -0.1584 21164TIP3 H218116 8.295 1.042 21.994 -2.5401 -1.1035 0.4065 21165TIP3 OH218117 3.256 8.236 21.413 0.8756 -0.3735 -0.6705 21165TIP3 H118118 3.295 8.206 21.495 0.9813 3.6029 0.9557 21165TIP3 H218119 3.303 8.316 21.392 -0.1002 -0.5124 -3.9440 21166TIP3 OH218120 6.397 6.419 20.106 0.1500 0.5020 0.3590 21166TIP3 H118121 6.413 6.511 20.087 1.1235 0.5335 1.2494 21166TIP3 H218122 6.484 6.381 20.118 -0.1670 -0.7987 -1.0865 21167TIP3 OH218123 0.583 6.124 1.143 -0.1959 0.5528 -0.1904 21167TIP3 H118124 0.670 6.135 1.181 0.0904 1.1745 -0.9956 21167TIP3 H218125 0.599 6.072 1.064 -0.8107 -0.9437 0.6429 21168TIP3 OH218126 5.550 0.113 19.672 0.2104 0.0170 0.2805 21168TIP3 H118127 5.643 0.095 19.688 0.7782 0.7002 -1.8843 21168TIP3 H218128 5.520 0.155 19.752 1.3320 -1.6104 1.6412 21169TIP3 OH218129 10.486 8.711 20.371 -0.3289 -0.3100 0.2905 21169TIP3 H118130 10.572 8.748 20.390 -0.8844 -0.0326 2.5013 21169TIP3 H218131 10.505 8.622 20.341 0.7946 0.3322 -0.9815 21170TIP3 OH218132 1.230 7.411 21.658 -0.1513 -0.0746 -0.1883 21170TIP3 H118133 1.184 7.488 21.627 -1.4247 -1.1783 -1.1495 21170TIP3 H218134 1.220 7.413 21.753 -0.6289 0.6562 -0.2508 21171TIP3 OH218135 7.852 3.811 19.693 -0.3289 -0.0542 -0.4089 21171TIP3 H118136 7.884 3.764 19.770 -0.2823 -1.6636 -1.3595 21171TIP3 H218137 7.828 3.742 19.631 0.3372 1.1895 -2.1335 21172TIP3 OH218138 1.525 7.739 1.538 -0.4242 0.1879 -0.3489 21172TIP3 H118139 1.440 7.697 1.527 0.5705 -1.5775 -2.0517 21172TIP3 H218140 1.585 7.668 1.557 1.2258 0.8316 -2.6378 21173TIP3 OH218141 1.479 0.377 19.235 -0.1353 -0.2530 0.4373 21173TIP3 H118142 1.481 0.418 19.148 0.5510 0.8797 0.9646 21173TIP3 H218143 1.461 0.285 19.217 -0.2476 0.0006 -0.8913 21174TIP3 OH218144 10.275 5.478 22.513 -0.0392 -0.5879 0.8743 21174TIP3 H118145 10.363 5.510 22.534 0.1467 -0.4141 -0.1094 21174TIP3 H218146 10.287 5.424 22.435 -1.1360 1.4760 -0.8305 21175TIP3 OH218147 6.863 7.909 3.994 -0.0772 0.0162 -0.5944 21175TIP3 H118148 6.894 7.883 4.081 -0.3373 -0.0663 -0.5260 21175TIP3 H218149 6.936 7.889 3.936 -0.0605 -0.3350 -0.4571 21176TIP3 OH218150 1.341 7.784 2.071 0.4187 0.3075 -0.0483 21176TIP3 H118151 1.388 7.703 2.092 2.9317 0.5544 -3.6876 21176TIP3 H218152 1.408 7.852 2.075 -0.8966 1.6437 -0.1831 21177TIP3 OH218153 5.071 4.656 1.655 -0.4094 0.4303 0.2984 21177TIP3 H118154 5.136 4.619 1.715 -0.5303 1.5790 1.1613 21177TIP3 H218155 5.020 4.581 1.625 0.2476 -0.2707 0.8992 21178TIP3 OH218156 2.977 0.773 0.373 -0.0133 0.4481 0.5986 21178TIP3 H118157 3.066 0.740 0.385 -0.6949 -1.8966 -0.1263 21178TIP3 H218158 2.946 0.792 0.461 0.5784 -0.6068 1.0582 21179TIP3 OH218159 4.779 6.174 21.444 0.2331 0.0772 0.2186 21179TIP3 H118160 4.712 6.237 21.417 -0.0962 -0.1383 0.5322 21179TIP3 H218161 4.731 6.105 21.489 0.4802 -0.8561 -0.9071 21180TIP3 OH218162 1.025 5.383 3.020 0.1458 0.0918 -0.2224 21180TIP3 H118163 1.084 5.441 2.971 -0.5520 0.1161 -1.0596 21180TIP3 H218164 0.945 5.433 3.029 0.4368 0.3052 1.4687 21181TIP3 OH218165 0.195 5.536 2.837 -0.7661 0.1570 0.4431 21181TIP3 H118166 0.183 5.599 2.765 -2.1038 -0.0561 0.4432 21181TIP3 H218167 0.197 5.591 2.915 0.3106 0.3598 0.2888 21182TIP3 OH218168 0.502 6.409 3.027 -0.1527 -0.2904 -0.0530 21182TIP3 H118169 0.569 6.342 3.016 2.0776 1.6100 1.0397 21182TIP3 H218170 0.495 6.450 2.940 0.1964 -0.4341 -0.1517 21183TIP3 OH218171 8.530 0.492 0.459 -0.4556 -0.2579 0.1694 21183TIP3 H118172 8.542 0.575 0.413 -0.8261 -0.2566 0.0720 21183TIP3 H218173 8.518 0.516 0.551 -1.7595 -0.1028 -0.0130 21184TIP3 OH218174 3.267 9.900 0.658 -0.2403 -0.1224 0.0365 21184TIP3 H118175 3.316 9.979 0.683 -0.2997 0.4880 -1.6313 21184TIP3 H218176 3.290 9.836 0.725 -1.0258 1.5944 2.0791 21185TIP3 OH218177 0.871 5.064 22.276 0.1256 -0.2662 0.1475 21185TIP3 H118178 0.897 5.021 22.194 -0.0503 0.2054 -0.1593 21185TIP3 H218179 0.920 5.146 22.277 -1.1151 0.4996 -0.2992 21186TIP3 OH218180 8.251 3.259 18.864 -0.1365 0.2059 0.5398 21186TIP3 H118181 8.292 3.280 18.780 2.9700 -1.5930 1.4212 21186TIP3 H218182 8.161 3.235 18.842 0.6195 -0.4142 -2.3134 21187TIP3 OH218183 0.887 10.098 18.067 0.5104 0.3161 0.3825 21187TIP3 H118184 0.886 10.008 18.036 -0.1371 -0.1086 1.5539 21187TIP3 H218185 0.800 10.111 18.107 1.0771 0.9957 1.4626 21188TIP3 OH218186 4.066 2.477 2.215 0.2562 -0.2693 0.0286 21188TIP3 H118187 4.122 2.554 2.202 -0.6415 0.0984 -2.1864 21188TIP3 H218188 4.116 2.405 2.177 0.8006 -0.6907 1.4832 21189TIP3 OH218189 7.819 10.118 1.741 0.0513 0.0942 0.0176 21189TIP3 H118190 7.878 10.158 1.804 -0.8514 2.8178 -0.7019 21189TIP3 H218191 7.868 10.117 1.659 -0.0552 0.1139 -0.0473 21190TIP3 OH218192 1.909 10.225 19.531 0.6130 -0.0755 -0.2510 21190TIP3 H118193 1.959 10.237 19.450 0.1011 1.3235 -0.3926 21190TIP3 H218194 1.836 10.169 19.505 -0.8009 2.1451 -1.3665 21191TIP3 OH218195 2.300 0.928 0.831 -0.5432 0.2027 -0.3059 21191TIP3 H118196 2.300 0.861 0.900 0.8004 0.1311 -0.3389 21191TIP3 H218197 2.217 0.916 0.786 -0.5327 -1.1414 -0.0104 21192TIP3 OH218198 10.334 4.333 0.768 0.0468 -0.2802 0.5761 21192TIP3 H118199 10.402 4.267 0.780 2.1941 1.2560 -1.9291 21192TIP3 H218200 10.290 4.308 0.686 -0.7750 0.0704 0.8942 21193TIP3 OH218201 7.988 1.677 0.980 -0.3624 0.6931 -0.2126 21193TIP3 H118202 8.066 1.630 1.011 0.3062 1.6017 -0.4850 21193TIP3 H218203 8.000 1.767 1.012 0.2381 1.6303 -2.8318 21194TIP3 OH218204 1.560 10.989 22.036 0.6746 0.0721 0.1641 21194TIP3 H118205 1.535 10.977 21.945 -0.7173 -0.6245 0.6073 21194TIP3 H218206 1.596 10.904 22.063 0.4465 0.0626 0.4459 21195TIP3 OH218207 8.816 7.750 21.359 0.2678 -0.6731 0.6111 21195TIP3 H118208 8.877 7.708 21.298 1.0499 2.8724 -1.3412 21195TIP3 H218209 8.744 7.781 21.304 -1.6637 -1.7449 2.3743 21196TIP3 OH218210 9.858 1.920 0.795 0.8522 -0.0131 0.3574 21196TIP3 H118211 9.918 1.984 0.758 -0.8919 1.3133 -0.3292 21196TIP3 H218212 9.808 1.887 0.720 -0.5815 0.3778 1.0928 21197TIP3 OH218213 9.473 5.980 2.267 -0.3844 -0.1240 -0.8323 21197TIP3 H118214 9.405 5.980 2.200 -0.5991 -0.7839 -0.6224 21197TIP3 H218215 9.434 5.934 2.341 0.4863 -1.0311 -0.9163 21198TIP3 OH218216 2.838 6.527 22.359 0.2298 -0.2725 -0.2508 21198TIP3 H118217 2.922 6.499 22.323 0.6003 -0.2534 0.5853 21198TIP3 H218218 2.786 6.447 22.362 0.2517 -0.3076 -0.6477 21199TIP3 OH218219 2.826 0.858 19.140 -0.1492 0.4352 -0.2959 21199TIP3 H118220 2.750 0.800 19.132 -0.9368 1.6601 -2.5638 21199TIP3 H218221 2.885 0.829 19.070 1.8482 -0.9160 1.8249 21200TIP3 OH218222 2.231 2.582 19.878 0.0579 0.3208 0.7960 21200TIP3 H118223 2.257 2.490 19.881 -0.6905 0.1215 1.3601 21200TIP3 H218224 2.313 2.629 19.861 -0.0072 -0.6351 -2.8501 21201TIP3 OH218225 10.254 10.913 22.515 -0.2824 0.8040 -0.4006 21201TIP3 H118226 10.232 10.898 22.423 0.0683 0.7218 -0.4722 21201TIP3 H218227 10.348 10.897 22.521 -0.2304 1.1729 -0.1029 21202TIP3 OH218228 4.215 4.851 20.973 -0.0281 -0.5138 -0.1348 21202TIP3 H118229 4.182 4.797 21.045 0.1329 -1.4043 -0.7127 21202TIP3 H218230 4.287 4.901 21.013 -2.9909 2.7681 1.6003 21203TIP3 OH218231 2.670 10.602 2.820 -0.1662 -0.0715 -0.9094 21203TIP3 H118232 2.682 10.564 2.907 -1.7957 -0.6198 -0.8744 21203TIP3 H218233 2.604 10.670 2.832 0.4520 0.6532 -1.5223 21204TIP3 OH218234 8.023 3.830 21.538 0.1055 0.3056 -0.0760 21204TIP3 H118235 7.967 3.902 21.509 -2.4387 -1.5148 -0.0767 21204TIP3 H218236 8.060 3.794 21.457 -1.0068 -0.1547 -0.4102 21205TIP3 OH218237 1.900 3.224 1.828 0.3843 0.1907 0.0751 21205TIP3 H118238 1.912 3.291 1.896 1.2932 -0.0009 0.1142 21205TIP3 H218239 1.831 3.168 1.863 0.9365 0.0102 0.9268 21206TIP3 OH218240 7.254 3.892 21.014 0.3453 -1.0602 -0.0723 21206TIP3 H118241 7.289 3.805 21.032 -3.1252 -2.5153 0.4657 21206TIP3 H218242 7.260 3.901 20.919 2.2138 -1.1166 0.0036 21207TIP3 OH218243 3.719 8.257 1.003 -0.2319 -0.2312 -0.7055 21207TIP3 H118244 3.753 8.288 0.919 0.0874 2.3437 0.2827 21207TIP3 H218245 3.762 8.313 1.069 -2.1530 -0.6391 1.0016 21208TIP3 OH218246 11.445 2.604 2.536 -0.3428 -0.4948 0.3935 21208TIP3 H118247 11.431 2.698 2.547 0.8605 -0.4122 1.4823 21208TIP3 H218248 11.357 2.567 2.529 -0.8016 0.8955 -2.0632 21209TIP3 OH218249 10.144 0.537 20.904 -0.6778 -0.2419 0.1828 21209TIP3 H118250 10.110 0.626 20.915 -0.7022 -0.1667 -0.4992 21209TIP3 H218251 10.185 0.537 20.818 -2.0955 -1.3435 -0.5245 21210TIP3 OH218252 5.007 9.308 19.884 -0.2216 -0.1119 -0.3046 21210TIP3 H118253 4.971 9.297 19.972 -0.8929 -1.9503 -0.7450 21210TIP3 H218254 4.984 9.397 19.859 0.0661 0.4723 1.4078 21211TIP3 OH218255 5.389 0.562 20.177 0.2132 -0.0866 0.8095 21211TIP3 H118256 5.462 0.502 20.190 0.3814 0.2547 1.5034 21211TIP3 H218257 5.318 0.508 20.143 0.7918 -0.4164 0.1016 21212TIP3 OH218258 2.493 1.657 20.915 0.1425 -0.5499 -0.3158 21212TIP3 H118259 2.436 1.719 20.960 -0.7521 -0.9656 -0.8399 21212TIP3 H218260 2.525 1.599 20.984 -2.2135 -1.9712 -0.3227 21213TIP3 OH218261 2.917 7.064 19.034 -0.2814 -0.0334 -0.5324 21213TIP3 H118262 2.824 7.046 19.021 -1.4846 4.0023 0.9785 21213TIP3 H218263 2.926 7.158 19.018 3.9736 -0.5027 -2.3155 21214TIP3 OH218264 11.581 4.411 3.463 0.3614 0.5927 -0.1218 21214TIP3 H118265 11.646 4.442 3.526 -1.0783 1.0473 1.2011 21214TIP3 H218266 11.496 4.431 3.503 -0.6212 0.1684 -1.8558 21215TIP3 OH218267 4.604 1.980 1.397 0.0296 -0.2158 0.0453 21215TIP3 H118268 4.625 1.952 1.308 0.5953 -1.8472 0.6534 21215TIP3 H218269 4.688 1.985 1.442 -0.2228 0.8698 0.4460 21216TIP3 OH218270 10.798 10.128 21.643 0.3402 0.1779 -0.5350 21216TIP3 H118271 10.748 10.136 21.725 0.5440 -0.3857 -0.3475 21216TIP3 H218272 10.848 10.209 21.638 1.1015 -0.2085 0.4291 21217TIP3 OH218273 7.033 7.881 1.867 0.5661 -0.4613 -0.0646 21217TIP3 H118274 7.055 7.923 1.783 -1.8286 -0.7209 -0.8815 21217TIP3 H218275 6.970 7.941 1.908 0.9123 -0.8590 1.0847 21218TIP3 OH218276 4.445 5.157 20.253 0.5841 0.2385 -0.4804 21218TIP3 H118277 4.395 5.094 20.306 0.4379 0.8141 0.0757 21218TIP3 H218278 4.414 5.143 20.163 1.1301 -1.0372 -0.4945 21219TIP3 OH218279 7.856 2.097 20.153 0.5328 0.8367 -0.0967 21219TIP3 H118280 7.920 2.027 20.168 -0.4851 -0.0578 0.2260 21219TIP3 H218281 7.891 2.172 20.201 1.4995 0.4643 -0.1992 21220TIP3 OH218282 3.625 3.689 19.860 0.0936 0.0332 -0.2872 21220TIP3 H118283 3.637 3.615 19.799 0.2137 0.7057 -1.0961 21220TIP3 H218284 3.713 3.713 19.886 -0.0087 -1.6328 1.9037 21221TIP3 OH218285 11.366 5.129 19.865 -0.1831 0.5206 -0.6289 21221TIP3 H118286 11.337 5.207 19.912 -2.0849 -1.0758 0.9931 21221TIP3 H218287 11.391 5.162 19.778 -2.8335 2.7082 -0.6975 21222TIP3 OH218288 10.649 3.323 2.333 0.1615 0.1236 -0.5385 21222TIP3 H118289 10.707 3.256 2.367 1.6054 0.4153 -2.2944 21222TIP3 H218290 10.681 3.405 2.371 1.2480 0.3399 -1.8254 21223TIP3 OH218291 3.743 6.608 22.416 0.2947 -0.5873 -0.2146 21223TIP3 H118292 3.831 6.644 22.400 0.9288 -1.9277 0.1018 21223TIP3 H218293 3.759 6.531 22.472 -1.2175 -0.0524 1.0125 21224TIP3 OH218294 0.510 2.780 2.413 -0.1736 0.5715 0.2828 21224TIP3 H118295 0.484 2.740 2.329 -1.9015 1.8625 0.1445 21224TIP3 H218296 0.555 2.861 2.388 0.1211 0.5127 0.6102 21225TIP3 OH218297 3.587 7.544 22.456 -0.3670 -0.6729 0.5363 21225TIP3 H118298 3.522 7.514 22.393 1.1946 1.6660 -2.4733 21225TIP3 H218299 3.541 7.609 22.509 -0.9124 -0.2131 -0.4695 21226TIP3 OH218300 11.376 8.949 2.281 -0.0210 0.0418 0.5830 21226TIP3 H118301 11.356 8.904 2.364 -1.4766 -0.6556 -0.1102 21226TIP3 H218302 11.384 9.041 2.306 -0.7430 -0.1089 1.4764 21227TIP3 OH218303 3.807 0.297 1.109 -0.4479 0.5433 -0.1010 21227TIP3 H118304 3.899 0.324 1.100 0.1603 -0.9010 1.4381 21227TIP3 H218305 3.809 0.222 1.168 -2.4746 -0.5170 -1.2797 21228TIP3 OH218306 2.486 1.493 20.693 0.4729 -0.2075 0.2465 21228TIP3 H118307 2.401 1.515 20.655 0.8044 -0.9855 -0.9768 21228TIP3 H218308 2.492 1.549 20.771 -0.5458 0.8644 -0.4081 21229TIP3 OH218309 1.191 6.004 1.580 -0.3213 -0.6258 -0.0215 21229TIP3 H118310 1.129 6.016 1.652 0.6352 -0.0180 0.7142 21229TIP3 H218311 1.228 6.091 1.565 0.8029 -1.0921 -0.0360 21230TIP3 OH218312 6.864 7.024 1.456 -0.3149 -0.4261 -0.0265 21230TIP3 H118313 6.946 7.072 1.447 0.2020 -1.0182 1.2262 21230TIP3 H218314 6.835 7.009 1.366 -0.6862 2.4637 -0.4983 21231TIP3 OH218315 3.003 4.619 22.279 0.5171 -0.1121 -0.0933 21231TIP3 H118316 3.004 4.593 22.187 -1.3119 -0.0848 -0.1622 21231TIP3 H218317 3.095 4.622 22.304 1.0772 0.2131 -2.0122 21232TIP3 OH218318 11.240 11.256 2.050 0.1732 0.1112 -0.3216 21232TIP3 H118319 11.229 11.218 2.138 -1.1710 -0.6359 -0.7873 21232TIP3 H218320 11.288 11.337 2.066 1.8738 -1.0479 0.8635 21233TIP3 OH218321 3.258 9.277 2.100 -0.8894 0.1414 0.0187 21233TIP3 H118322 3.305 9.354 2.067 -1.3433 -0.4580 -2.1323 21233TIP3 H218323 3.239 9.299 2.191 -0.2399 2.2058 -0.2855 21234TIP3 OH218324 11.134 10.418 1.633 0.5332 -0.9453 0.3126 21234TIP3 H118325 11.048 10.458 1.629 0.8848 -0.2652 -1.7438 21234TIP3 H218326 11.135 10.354 1.561 2.1298 -0.0097 -0.5778 21235TIP3 OH218327 2.647 3.229 0.739 0.0982 0.5912 -0.0830 21235TIP3 H118328 2.652 3.325 0.729 1.1550 0.5946 0.3377 21235TIP3 H218329 2.648 3.196 0.649 0.5747 0.9568 -0.2203 21236TIP3 OH218330 10.480 10.378 19.172 -0.1028 -0.2083 0.1716 21236TIP3 H118331 10.532 10.302 19.197 -0.0105 0.1007 0.9286 21236TIP3 H218332 10.411 10.342 19.116 0.0465 -0.8238 0.3762 21237TIP3 OH218333 9.038 10.404 3.078 0.0738 -0.2314 0.1351 21237TIP3 H118334 9.081 10.481 3.041 -2.7390 1.0697 -0.7108 21237TIP3 H218335 9.012 10.352 3.003 0.7861 -1.3840 0.6579 21238TIP3 OH218336 8.399 5.498 0.158 -1.0199 0.1076 -0.1101 21238TIP3 H118337 8.323 5.480 0.103 -1.9612 0.8249 0.8873 21238TIP3 H218338 8.362 5.516 0.245 0.3559 -0.3211 0.6056 21239TIP3 OH218339 2.236 3.875 3.723 0.3279 0.0882 0.2035 21239TIP3 H118340 2.174 3.833 3.663 0.2082 1.1102 -0.4127 21239TIP3 H218341 2.322 3.842 3.696 0.0568 -1.9628 1.5712 21240TIP3 OH218342 5.759 6.363 1.668 0.0016 -0.1232 -0.2174 21240TIP3 H118343 5.743 6.269 1.663 1.4028 -0.3618 -0.8489 21240TIP3 H218344 5.820 6.381 1.596 -0.0180 1.2106 0.0714 21241TIP3 OH218345 4.434 6.593 3.376 0.0167 0.0253 -0.0211 21241TIP3 H118346 4.385 6.543 3.311 1.3979 -1.1396 -0.2121 21241TIP3 H218347 4.416 6.549 3.459 -0.2377 0.3587 0.1039 21242TIP3 OH218348 11.152 10.609 21.394 0.4067 -0.2722 -0.0592 21242TIP3 H118349 11.115 10.540 21.339 -1.0683 0.9328 -0.6623 21242TIP3 H218350 11.113 10.595 21.481 0.2453 -0.3175 -0.1392 21243TIP3 OH218351 1.028 7.066 19.487 0.1596 -0.0386 0.2280 21243TIP3 H118352 1.122 7.080 19.476 0.0357 -1.0762 -3.0409 21243TIP3 H218353 0.994 7.151 19.516 1.9601 0.5502 0.7160 21244TIP3 OH218354 5.444 6.407 22.313 0.2504 0.6499 0.4352 21244TIP3 H118355 5.394 6.392 22.393 -1.0761 -0.9303 -0.6367 21244TIP3 H218356 5.527 6.444 22.343 -0.4250 0.6143 2.4796 21245TIP3 OH218357 9.120 7.120 1.207 0.0763 -0.2245 0.0703 21245TIP3 H118358 9.130 7.171 1.287 0.7452 1.0721 -0.7931 21245TIP3 H218359 9.197 7.142 1.155 -0.7429 -0.3672 -1.2660 21246TIP3 OH218360 3.340 6.055 2.553 0.0049 -0.8187 0.4204 21246TIP3 H118361 3.367 6.048 2.461 0.4784 1.0794 0.3625 21246TIP3 H218362 3.249 6.024 2.554 -0.8285 1.3426 -1.1784 21247TIP3 OH218363 1.155 2.390 22.093 0.0250 -0.1608 0.3216 21247TIP3 H118364 1.221 2.389 22.163 -0.8081 -2.2679 1.1387 21247TIP3 H218365 1.079 2.432 22.133 -0.0799 -0.3403 0.3099 21248TIP3 OH218366 0.950 4.539 1.172 0.2546 0.2388 0.4962 21248TIP3 H118367 0.855 4.530 1.175 0.1896 0.2822 -0.7662 21248TIP3 H218368 0.982 4.453 1.147 0.5383 0.2654 0.7626 21249TIP3 OH218369 0.619 0.986 19.973 -0.3702 0.1319 -0.3238 21249TIP3 H118370 0.669 0.949 19.900 0.1471 0.7385 -0.2858 21249TIP3 H218371 0.685 1.011 20.037 -0.8868 -1.9214 1.1213 21250TIP3 OH218372 4.228 2.302 1.831 0.6380 -0.0788 -0.2712 21250TIP3 H118373 4.209 2.287 1.923 1.2447 -0.9438 -0.2725 21250TIP3 H218374 4.282 2.381 1.831 0.1648 0.2503 0.0562 21251TIP3 OH218375 5.451 4.632 3.056 0.2629 -0.0898 -0.5714 21251TIP3 H118376 5.364 4.645 3.018 0.4827 -0.8496 -1.3756 21251TIP3 H218377 5.510 4.629 2.980 1.1593 1.5741 0.0162 21252TIP3 OH218378 9.039 7.505 1.240 -0.5087 -0.5776 0.3950 21252TIP3 H118379 9.031 7.463 1.154 2.6187 -2.0100 0.6755 21252TIP3 H218380 8.949 7.511 1.272 -1.5197 -2.6714 -1.7516 21253TIP3 OH218381 7.880 9.086 0.490 -0.3076 -0.0039 0.3081 21253TIP3 H118382 7.837 9.150 0.546 -1.1884 -1.9040 1.9532 21253TIP3 H218383 7.812 9.019 0.475 0.4320 -0.3703 -1.6755 21254TIP3 OH218384 10.159 5.169 1.673 0.4550 -0.3708 -0.0278 21254TIP3 H118385 10.180 5.253 1.632 0.2357 0.0877 0.7803 21254TIP3 H218386 10.106 5.192 1.749 1.6743 -1.1207 1.0945 21255TIP3 OH218387 10.195 11.553 0.273 0.3264 -0.4223 -0.7106 21255TIP3 H118388 10.225 11.556 0.364 -0.2047 -1.5164 -0.4836 21255TIP3 H218389 10.275 11.558 0.221 0.6546 -0.0495 -0.1760 21256TIP3 OH218390 6.330 6.915 21.338 0.8845 -0.4050 -0.1873 21256TIP3 H118391 6.366 6.928 21.425 0.3722 0.7261 -0.1203 21256TIP3 H218392 6.378 6.976 21.282 -0.1560 0.3573 -0.2909 21257TIP3 OH218393 2.846 3.570 21.167 0.0155 0.6571 -0.1873 21257TIP3 H118394 2.865 3.649 21.116 1.3266 -0.0973 -0.9309 21257TIP3 H218395 2.868 3.498 21.108 3.1087 -0.2983 1.8582 21258TIP3 OH218396 3.974 5.214 3.191 0.0446 0.2413 0.0427 21258TIP3 H118397 4.017 5.198 3.107 0.6197 -1.0112 0.5613 21258TIP3 H218398 3.927 5.133 3.211 -0.5012 0.7058 0.6917 21259TIP3 OH218399 7.123 4.489 21.711 0.1446 -0.5731 -0.5228 21259TIP3 H118400 7.192 4.439 21.756 0.8143 0.3012 -0.5495 21259TIP3 H218401 7.061 4.422 21.681 2.3819 -1.7613 -2.9808 21260TIP3 OH218402 7.599 0.116 0.380 0.4315 0.8322 0.4961 21260TIP3 H118403 7.567 0.112 0.470 -0.6126 -0.2532 0.1102 21260TIP3 H218404 7.535 0.066 0.330 1.7238 0.2533 -0.6413 21261TIP3 OH218405 7.554 4.485 22.517 -0.0532 0.4043 0.3947 21261TIP3 H118406 7.592 4.412 22.468 1.7949 0.8065 1.1353 21261TIP3 H218407 7.513 4.540 22.449 2.3739 0.9133 -0.7802 21262TIP3 OH218408 10.323 8.109 0.648 0.1123 -0.2598 -0.1320 21262TIP3 H118409 10.244 8.133 0.600 -0.0420 -3.1302 -1.5767 21262TIP3 H218410 10.308 8.140 0.737 -2.1832 0.2082 -0.6229 21263TIP3 OH218411 4.109 10.313 20.813 -0.0179 -0.0775 -0.1416 21263TIP3 H118412 4.115 10.334 20.906 -0.6256 -0.2510 -0.0617 21263TIP3 H218413 4.183 10.358 20.774 0.8274 -0.8034 0.5717 21264TIP3 OH218414 3.113 0.310 20.105 -0.0945 -0.5664 0.8588 21264TIP3 H118415 3.067 0.327 20.188 1.4417 -0.1356 1.6543 21264TIP3 H218416 3.189 0.368 20.107 0.7701 -1.6093 -0.1795 21265TIP3 OH218417 1.666 9.017 2.343 -0.1089 -0.4760 -0.0233 21265TIP3 H118418 1.722 8.963 2.287 1.9394 0.7256 0.7606 21265TIP3 H218419 1.586 8.965 2.353 1.5483 -3.1606 0.2997 21266TIP3 OH218420 8.712 8.392 19.263 0.2196 0.1698 -0.6374 21266TIP3 H118421 8.655 8.316 19.248 1.6868 -0.9335 -0.8038 21266TIP3 H218422 8.704 8.443 19.182 -1.4447 0.7009 -0.1939 21267TIP3 OH218423 9.976 5.887 0.318 0.0121 0.2364 0.1566 21267TIP3 H118424 9.924 5.967 0.324 1.7709 1.4947 -0.4679 21267TIP3 H218425 10.031 5.900 0.240 0.1562 -1.7004 -0.1073 21268TIP3 OH218426 9.625 4.390 0.439 -0.0164 0.1180 0.3002 21268TIP3 H118427 9.690 4.380 0.509 -1.1249 -1.5800 1.1573 21268TIP3 H218428 9.605 4.484 0.438 1.8389 0.5491 0.5505 21269TIP3 OH218429 6.003 7.760 3.051 0.2999 0.0381 0.2390 21269TIP3 H118430 6.052 7.778 3.131 0.7593 0.8205 -0.2000 21269TIP3 H218431 5.956 7.679 3.069 1.0753 -0.2593 0.9879 21270TIP3 OH218432 9.703 7.275 21.641 0.0947 -0.6825 -0.2336 21270TIP3 H118433 9.785 7.300 21.684 0.1722 0.3632 -0.9687 21270TIP3 H218434 9.709 7.180 21.633 0.9500 -0.6837 0.2789 21271TIP3 OH218435 2.242 5.134 2.757 -0.1387 -0.0252 -0.0627 21271TIP3 H118436 2.202 5.047 2.766 0.1642 -0.3597 -1.6057 21271TIP3 H218437 2.172 5.189 2.723 0.6789 -0.7357 -3.2909 21272TIP3 OH218438 10.374 11.381 2.815 0.2218 0.8325 0.2671 21272TIP3 H118439 10.317 11.314 2.851 -0.6214 1.1049 -0.5312 21272TIP3 H218440 10.446 11.332 2.775 0.2432 0.4611 0.7518 21273TIP3 OH218441 9.523 10.232 3.230 0.5030 -0.3307 -0.0312 21273TIP3 H118442 9.579 10.164 3.268 0.9188 -1.5397 -2.5945 21273TIP3 H218443 9.514 10.297 3.299 3.3082 -1.1175 1.2157 21274TIP3 OH218444 7.465 5.199 21.761 0.1376 0.0780 0.3671 21274TIP3 H118445 7.507 5.197 21.847 -0.6631 -0.5785 0.7533 21274TIP3 H218446 7.523 5.148 21.704 -1.0738 -2.5645 1.3582 21275TIP3 OH218447 2.532 8.320 19.857 0.1752 0.0949 0.0129 21275TIP3 H118448 2.508 8.407 19.889 -1.3542 0.1501 -1.1874 21275TIP3 H218449 2.612 8.298 19.905 0.0599 1.7518 1.0314 21276TIP3 OH218450 11.050 7.186 20.836 -0.0897 -0.1599 -0.1942 21276TIP3 H118451 10.994 7.123 20.791 1.5484 -1.1607 -0.9208 21276TIP3 H218452 11.046 7.265 20.782 -2.4677 0.5868 0.9275 21277TIP3 OH218453 0.317 3.908 18.964 0.1648 0.3342 -0.2140 21277TIP3 H118454 0.290 3.987 19.010 -0.5695 0.3006 -0.5804 21277TIP3 H218455 0.284 3.836 19.018 3.2200 0.1513 1.6562 21278TIP3 OH218456 2.965 4.564 3.129 0.1856 -1.0315 -0.1963 21278TIP3 H118457 2.871 4.566 3.143 0.4671 -0.8671 1.9550 21278TIP3 H218458 2.976 4.514 3.048 -1.8647 1.3553 -2.1072 21279TIP3 OH218459 1.490 7.919 19.244 1.2237 0.7231 0.0438 21279TIP3 H118460 1.535 7.859 19.184 -0.3237 0.0195 -0.4750 21279TIP3 H218461 1.438 7.975 19.188 1.9474 1.9830 0.5913 21280TIP3 OH218462 10.720 3.837 2.646 -0.4229 -0.3592 -0.3234 21280TIP3 H118463 10.683 3.896 2.580 2.5379 0.9667 -0.9321 21280TIP3 H218464 10.814 3.842 2.634 0.2464 -0.7585 3.4359 21281TIP3 OH218465 1.795 4.746 1.056 0.3696 -0.2627 0.3005 21281TIP3 H118466 1.885 4.730 1.030 0.5278 -0.3491 0.8960 21281TIP3 H218467 1.760 4.804 0.988 0.7275 -0.6091 -0.1829 21282TIP3 OH218468 3.449 7.882 19.630 -0.1737 -0.1794 -0.3962 21282TIP3 H118469 3.470 7.842 19.715 -2.2098 -0.5021 0.0143 21282TIP3 H218470 3.527 7.931 19.606 0.7687 -0.8146 1.2465 21283TIP3 OH218471 10.212 1.768 1.619 0.1525 0.4438 -0.0978 21283TIP3 H118472 10.178 1.731 1.537 0.5546 -0.6762 0.2217 21283TIP3 H218473 10.231 1.691 1.673 4.7646 0.7613 -0.8679 21284TIP3 OH218474 11.438 6.571 21.109 0.0820 -0.3096 -0.3940 21284TIP3 H118475 11.441 6.607 21.197 -1.6562 -1.0635 0.0204 21284TIP3 H218476 11.477 6.483 21.117 0.5370 -0.1255 -0.5344 21285TIP3 OH218477 7.446 4.048 19.863 0.2041 0.0201 0.4511 21285TIP3 H118478 7.404 4.123 19.905 -0.6048 -0.2870 0.2125 21285TIP3 H218479 7.374 3.987 19.847 0.4922 0.0947 -1.3101 21286TIP3 OH218480 1.667 5.099 21.176 0.5575 0.6941 0.1844 21286TIP3 H118481 1.589 5.145 21.144 0.5364 0.3754 -0.2323 21286TIP3 H218482 1.654 5.092 21.270 -0.8904 -1.1381 -0.0966 21287TIP3 OH218483 10.926 8.272 21.957 -0.2348 0.9224 0.1009 21287TIP3 H118484 10.894 8.345 22.009 1.5859 1.5335 0.4578 21287TIP3 H218485 11.021 8.287 21.950 -0.0396 -0.5633 -1.1522 21288TIP3 OH218486 9.182 5.194 18.718 -0.0009 0.1804 -0.9332 21288TIP3 H118487 9.101 5.241 18.700 -0.9054 -1.4325 -1.3093 21288TIP3 H218488 9.251 5.246 18.676 -0.8627 1.4295 -0.8434 21289TIP3 OH218489 6.462 1.272 20.519 -0.7579 -0.0824 -0.1228 21289TIP3 H118490 6.398 1.272 20.591 0.8801 -0.9117 1.4458 21289TIP3 H218491 6.525 1.205 20.545 1.9455 2.1637 -0.4599 21290TIP3 OH218492 1.577 9.783 21.334 -0.1932 0.3997 0.0559 21290TIP3 H118493 1.511 9.851 21.349 -0.0529 0.1890 1.8886 21290TIP3 H218494 1.527 9.702 21.323 -0.2826 0.3669 0.6626 21291TIP3 OH218495 0.797 1.085 1.870 0.4099 0.1359 -0.1463 21291TIP3 H118496 0.735 1.076 1.798 0.8267 0.7635 -0.5970 21291TIP3 H218497 0.849 1.005 1.868 0.7509 0.3719 -0.8716 21292TIP3 OH218498 3.751 3.654 21.949 -0.5408 -0.1556 -0.0884 21292TIP3 H118499 3.741 3.738 21.995 0.1813 -0.7284 1.1627 21292TIP3 H218500 3.661 3.626 21.931 -0.7822 1.3090 -1.3656 21293TIP3 OH218501 7.936 11.546 20.058 -0.0250 0.0322 -0.1059 21293TIP3 H118502 8.023 11.507 20.051 0.6308 1.2617 0.7368 21293TIP3 H218503 7.925 11.594 19.975 0.2902 0.2355 -0.0315 21294TIP3 OH218504 9.446 0.888 22.119 0.1577 -0.2010 -0.1801 21294TIP3 H118505 9.387 0.943 22.171 1.2381 0.5297 0.3264 21294TIP3 H218506 9.417 0.799 22.136 -0.0630 0.0743 1.0137 21295TIP3 OH218507 9.085 11.192 20.104 0.1513 -0.0923 0.4000 21295TIP3 H118508 9.059 11.284 20.092 -1.4734 -0.5655 0.0002 21295TIP3 H218509 9.121 11.189 20.192 -1.5924 0.5945 1.1946 21296TIP3 OH218510 1.070 4.459 21.674 0.0855 0.3911 0.2157 21296TIP3 H118511 1.092 4.496 21.589 -1.2912 -0.3751 -0.5216 21296TIP3 H218512 1.083 4.365 21.664 0.1644 0.3151 0.9382 21297TIP3 OH218513 3.172 2.047 2.875 -0.2635 -0.1246 -0.1197 21297TIP3 H118514 3.172 2.002 2.960 0.9226 0.7157 0.3531 21297TIP3 H218515 3.263 2.044 2.846 -0.5440 0.1596 -1.0649 21298TIP3 OH218516 4.474 8.323 21.080 -0.0132 0.0675 -0.5135 21298TIP3 H118517 4.557 8.358 21.049 0.3266 -0.8040 -0.6072 21298TIP3 H218518 4.449 8.258 21.014 0.5549 -1.5791 0.8231 21299TIP3 OH218519 5.943 0.407 2.373 0.6324 0.2736 0.5912 21299TIP3 H118520 5.858 0.450 2.372 0.3848 -0.2043 0.0535 21299TIP3 H218521 5.975 0.419 2.462 0.4018 1.2210 0.5628 21300TIP3 OH218522 3.107 11.287 22.065 -0.5410 -0.2483 -0.1916 21300TIP3 H118523 3.117 11.278 22.160 0.6385 0.6777 -0.1940 21300TIP3 H218524 3.030 11.235 22.044 -2.6936 1.8750 1.6862 21301TIP3 OH218525 8.173 3.610 21.611 0.1306 -0.0304 0.1485 21301TIP3 H118526 8.122 3.690 21.598 0.2486 0.0386 0.1223 21301TIP3 H218527 8.115 3.540 21.579 -0.2479 -0.0287 0.8099 21302TIP3 OH218528 3.819 2.487 2.112 0.6472 -0.5799 0.9375 21302TIP3 H118529 3.906 2.478 2.152 0.7217 -3.2303 0.3329 21302TIP3 H218530 3.827 2.444 2.027 -1.1746 -0.5788 0.7259 21303TIP3 OH218531 9.777 5.573 19.918 -0.0187 -0.0318 0.1700 21303TIP3 H118532 9.819 5.648 19.961 1.2303 -1.6607 1.9716 21303TIP3 H218533 9.831 5.556 19.841 -0.0802 0.6694 -0.0342 21304TIP3 OH218534 10.587 5.170 2.244 -0.6033 -0.5122 -0.7177 21304TIP3 H118535 10.664 5.125 2.278 -0.9446 0.2218 1.1171 21304TIP3 H218536 10.616 5.205 2.160 1.7874 1.4696 0.7798 21305TIP3 OH218537 6.926 0.250 2.221 0.3176 -0.1656 -0.0108 21305TIP3 H118538 6.903 0.211 2.137 0.9677 -1.9600 0.5908 21305TIP3 H218539 7.005 0.203 2.248 -1.0834 -1.2196 2.6100 21306TIP3 OH218540 3.099 1.913 0.183 0.1375 0.2012 0.6803 21306TIP3 H118541 3.055 1.829 0.167 1.8780 -1.0603 2.0937 21306TIP3 H218542 3.191 1.895 0.163 0.2059 2.5703 -1.6039 21307TIP3 OH218543 4.302 11.088 2.291 0.1372 -0.7588 -0.2343 21307TIP3 H118544 4.289 11.181 2.272 2.5063 -0.2419 0.3675 21307TIP3 H218545 4.267 11.043 2.214 -0.7934 0.6297 -0.6619 21308TIP3 OH218546 5.064 5.130 2.317 -0.0312 0.0211 0.0254 21308TIP3 H118547 4.998 5.193 2.289 1.6824 1.5855 -0.7105 21308TIP3 H218548 5.043 5.111 2.408 -0.1560 2.3076 0.5191 21309TIP3 OH218549 7.195 3.651 20.512 -0.2942 -0.5107 0.0718 21309TIP3 H118550 7.196 3.746 20.506 -0.5766 -0.3040 2.2936 21309TIP3 H218551 7.281 3.624 20.480 -0.5690 0.3822 -1.4972 21310TIP3 OH218552 3.431 6.402 2.144 -0.1039 0.1625 0.0636 21310TIP3 H118553 3.375 6.349 2.088 0.4291 -0.3216 -0.0209 21310TIP3 H218554 3.517 6.360 2.138 -0.0558 0.0496 1.3076 21311TIP3 OH218555 3.088 9.022 3.424 -0.6987 0.3106 -0.0147 21311TIP3 H118556 3.094 9.009 3.519 -0.7161 -1.7400 -0.2446 21311TIP3 H218557 3.167 8.981 3.389 -1.0599 0.3806 -0.9352 21312TIP3 OH218558 3.287 3.523 20.712 -0.4153 0.6687 -0.4893 21312TIP3 H118559 3.196 3.547 20.693 -1.0473 -0.4043 1.0637 21312TIP3 H218560 3.293 3.431 20.687 -0.5081 0.0075 1.7597 21313TIP3 OH218561 8.492 10.926 19.397 0.2163 0.0393 -0.0577 21313TIP3 H118562 8.444 10.903 19.318 -1.1454 0.0233 0.7391 21313TIP3 H218563 8.434 10.986 19.444 1.1064 0.2580 0.7958 21314TIP3 OH218564 11.132 9.103 22.187 0.8830 -0.1215 -0.4471 21314TIP3 H118565 11.218 9.146 22.190 0.0770 1.6322 -0.9686 21314TIP3 H218566 11.129 9.049 22.265 1.4212 1.9055 1.0510 21315TIP3 OH218567 2.846 5.967 1.060 -0.6028 0.1770 -0.2260 21315TIP3 H118568 2.788 5.959 0.984 0.8717 -1.2301 -1.2772 21315TIP3 H218569 2.801 5.920 1.129 -1.0166 -0.3345 -0.8328 21316TIP3 OH218570 6.221 6.712 1.364 0.2751 -0.3552 -0.0004 21316TIP3 H118571 6.305 6.743 1.397 1.4190 -2.5490 -0.6699 21316TIP3 H218572 6.225 6.728 1.270 -0.3325 0.0713 0.0376 21317TIP3 OH218573 7.909 10.756 20.658 -0.5706 -0.6989 -0.2219 21317TIP3 H118574 7.821 10.720 20.645 0.0324 -2.7566 0.9948 21317TIP3 H218575 7.943 10.769 20.569 -2.5590 1.5140 -0.7622 21318TIP3 OH218576 3.797 4.323 1.483 -0.3406 0.0405 0.8698 21318TIP3 H118577 3.728 4.287 1.427 -0.8408 1.2582 0.6602 21318TIP3 H218578 3.756 4.330 1.569 0.0682 -0.7791 1.1395 21319TIP3 OH218579 9.204 2.125 4.040 -0.0716 0.4538 -0.2653 21319TIP3 H118580 9.138 2.056 4.046 0.3413 0.1279 1.0294 21319TIP3 H218581 9.180 2.186 4.110 -0.5893 1.7798 -1.5712 21320TIP3 OH218582 8.911 1.027 2.561 0.4684 0.0108 -0.7002 21320TIP3 H118583 8.831 0.982 2.588 0.1294 0.9998 0.0075 21320TIP3 H218584 8.938 1.077 2.638 0.4002 1.5991 -1.6495 21321TIP3 OH218585 1.962 2.347 21.295 -0.1804 -0.3906 -0.2732 21321TIP3 H118586 2.046 2.345 21.341 0.0704 -0.8320 -0.7389 21321TIP3 H218587 1.933 2.256 21.293 -0.4292 -0.3083 -0.5545 21322TIP3 OH218588 7.344 8.814 22.490 -0.4079 0.3631 0.1497 21322TIP3 H118589 7.351 8.811 22.394 -4.5542 -0.9291 -0.3358 21322TIP3 H218590 7.367 8.904 22.513 0.9916 0.6210 -1.9770 21323TIP3 OH218591 9.973 2.637 0.882 -0.0985 0.3898 -0.5997 21323TIP3 H118592 9.972 2.695 0.806 -0.5817 -0.2981 -1.1314 21323TIP3 H218593 10.046 2.578 0.865 0.7054 1.1369 0.1797 21324TIP3 OH218594 1.858 10.180 0.470 0.1268 0.3676 -0.7349 21324TIP3 H118595 1.930 10.140 0.520 0.0963 1.4312 0.1910 21324TIP3 H218596 1.899 10.209 0.389 -0.0073 -2.2234 -1.8498 21325TIP3 OH218597 11.419 3.077 20.649 -0.6619 -0.3176 -0.2812 21325TIP3 H118598 11.342 3.110 20.603 -1.1413 -1.6621 -0.4863 21325TIP3 H218599 11.411 2.981 20.644 -1.0178 -0.5850 3.0359 21326TIP3 OH218600 5.067 1.173 1.837 -0.0865 -0.0387 -0.2970 21326TIP3 H118601 5.107 1.107 1.780 0.9220 -1.4913 1.9240 21326TIP3 H218602 5.117 1.253 1.819 1.4452 -0.9236 -0.1757 21327TIP3 OH218603 4.588 0.481 22.017 -0.1530 -0.7191 -0.0962 21327TIP3 H118604 4.652 0.536 21.971 1.0948 -0.9516 1.2741 21327TIP3 H218605 4.636 0.446 22.092 -1.4771 -2.1460 0.1403 21328TIP3 OH218606 1.996 4.963 1.700 0.4952 0.3436 -0.3236 21328TIP3 H118607 2.006 4.915 1.617 2.3312 0.2606 -0.0925 21328TIP3 H218608 1.943 5.039 1.677 -1.8358 -1.3414 -0.8649 21329TIP3 OH218609 9.992 11.518 21.316 0.3286 0.6996 -0.2533 21329TIP3 H118610 9.973 11.473 21.233 0.5429 -1.4838 0.8262 21329TIP3 H218611 9.926 11.486 21.377 1.1313 1.0701 0.8437 21330TIP3 OH218612 9.343 1.973 20.364 -0.2984 0.4393 0.3080 21330TIP3 H118613 9.330 1.906 20.432 -1.7598 0.5973 0.2028 21330TIP3 H218614 9.437 1.970 20.347 0.1286 0.3792 2.3303 21331TIP3 OH218615 8.356 2.909 1.108 0.0955 0.1379 -0.0469 21331TIP3 H118616 8.264 2.918 1.084 -0.3030 -1.1529 0.8824 21331TIP3 H218617 8.374 2.815 1.101 1.3981 0.3940 -0.3895 21332TIP3 OH218618 0.505 11.372 3.578 0.9193 -0.2588 0.3822 21332TIP3 H118619 0.539 11.450 3.622 0.4194 -0.2433 0.7462 21332TIP3 H218620 0.459 11.405 3.500 0.2286 -0.1419 0.8339 21333TIP3 OH218621 9.651 7.176 19.600 0.3812 0.1684 -0.4868 21333TIP3 H118622 9.649 7.121 19.522 0.2869 -1.9242 0.9118 21333TIP3 H218623 9.569 7.226 19.597 -1.3705 -2.4797 -0.0180 21334TIP3 OH218624 9.477 8.285 21.261 -0.0084 -0.5592 0.2326 21334TIP3 H118625 9.454 8.282 21.169 0.1859 -0.8525 0.1924 21334TIP3 H218626 9.540 8.214 21.273 1.7954 0.9224 0.0893 21335TIP3 OH218627 5.347 5.112 3.109 -0.0612 -0.0500 -0.5450 21335TIP3 H118628 5.400 5.037 3.138 0.1934 0.7377 1.0952 21335TIP3 H218629 5.267 5.072 3.074 1.5216 -1.2710 -3.1140 21336TIP3 OH218630 10.629 2.556 2.224 -0.2998 0.2508 -0.0863 21336TIP3 H118631 10.700 2.494 2.210 0.3839 1.1728 -0.8378 21336TIP3 H218632 10.606 2.547 2.316 -0.9038 -1.8216 -0.3885 21337TIP3 OH218633 7.715 4.926 1.288 0.0092 -0.2206 -0.5385 21337TIP3 H118634 7.791 4.947 1.343 1.2324 0.7818 -2.5192 21337TIP3 H218635 7.750 4.865 1.222 -0.9564 0.0870 -1.3524 21338TIP3 OH218636 9.896 5.622 3.790 0.0746 0.4201 0.0251 21338TIP3 H118637 9.939 5.671 3.860 0.9521 -0.6076 0.2268 21338TIP3 H218638 9.949 5.544 3.779 -0.6561 0.0524 -1.0729 21339TIP3 OH218639 6.397 10.533 1.380 -0.1557 0.1337 -0.0860 21339TIP3 H118640 6.364 10.552 1.468 -1.0856 1.7999 -0.7591 21339TIP3 H218641 6.423 10.618 1.345 2.1599 -0.7406 -0.7120 21340TIP3 OH218642 0.170 5.545 19.127 0.0098 -0.1943 -0.0643 21340TIP3 H118643 0.090 5.595 19.140 0.7996 1.2738 -0.5377 21340TIP3 H218644 0.176 5.534 19.032 0.4554 -0.1335 -0.0462 21341TIP3 OH218645 7.417 7.589 3.662 0.1857 -0.4466 -0.0721 21341TIP3 H118646 7.420 7.586 3.567 -2.0938 -0.5287 -0.1846 21341TIP3 H218647 7.418 7.682 3.683 -2.0788 -0.2914 -0.3812 21342TIP3 OH218648 8.240 4.318 22.256 -0.6744 -0.4458 -0.3457 21342TIP3 H118649 8.299 4.321 22.181 0.0208 1.6757 0.2189 21342TIP3 H218650 8.158 4.285 22.220 0.2059 -1.3707 -1.6067 21343TIP3 OH218651 3.211 3.280 20.266 -0.0798 0.1074 -0.4557 21343TIP3 H118652 3.273 3.242 20.204 -0.2588 1.2429 -1.3608 21343TIP3 H218653 3.150 3.329 20.211 -1.4862 -0.5580 0.4499 21344TIP3 OH218654 11.281 6.056 22.427 -0.1725 0.4568 0.2940 21344TIP3 H118655 11.293 6.138 22.380 0.2038 0.9610 1.2585 21344TIP3 H218656 11.353 6.053 22.490 0.6970 -1.3217 -0.7047 21345TIP3 OH218657 0.995 10.798 19.793 0.7013 -0.4082 1.1830 21345TIP3 H118658 1.081 10.761 19.809 0.1246 -2.8250 -0.7599 21345TIP3 H218659 0.957 10.744 19.725 -2.4138 0.5049 2.0001 21346TIP3 OH218660 10.535 3.153 19.969 0.5641 0.3694 0.3054 21346TIP3 H118661 10.549 3.175 20.061 0.1643 -0.0257 0.4602 21346TIP3 H218662 10.560 3.061 19.962 -1.8450 -0.3752 0.5939 21347TIP3 OH218663 2.378 8.630 0.117 0.3806 0.2239 0.5559 21347TIP3 H118664 2.283 8.626 0.115 0.4274 -1.1988 0.5412 21347TIP3 H218665 2.405 8.551 0.164 1.5994 -0.2144 -0.8152 21348TIP3 OH218666 5.745 7.527 2.209 -0.3089 -0.2531 0.6319 21348TIP3 H118667 5.788 7.544 2.293 1.4382 1.1754 -0.4647 21348TIP3 H218668 5.793 7.452 2.173 -0.2934 -0.1481 0.4322 21349TIP3 OH218669 0.048 5.205 2.583 0.2449 0.3847 0.4319 21349TIP3 H118670 0.111 5.145 2.623 -2.2969 -0.7580 3.0584 21349TIP3 H218671 0.022 5.264 2.654 -0.0811 2.2478 -1.1424 21350TIP3 OH218672 7.933 3.928 21.006 -0.6555 -0.4668 -0.2253 21350TIP3 H118673 7.927 3.912 21.101 0.3316 0.1186 -0.0532 21350TIP3 H218674 7.844 3.913 20.974 -1.8489 2.5060 1.3049 21351TIP3 OH218675 7.779 10.292 2.414 0.0400 0.1988 -0.3892 21351TIP3 H118676 7.830 10.214 2.434 -0.6295 -0.0938 0.1933 21351TIP3 H218677 7.727 10.309 2.493 -1.0446 0.2753 -1.0906 21352TIP3 OH218678 11.245 1.809 22.036 0.3407 -0.1968 0.1913 21352TIP3 H118679 11.291 1.735 22.075 1.5238 1.2826 1.7737 21352TIP3 H218680 11.306 1.882 22.044 -0.6082 0.8877 -1.7328 21353TIP3 OH218681 4.023 8.813 0.378 -0.0588 0.3343 0.0395 21353TIP3 H118682 3.952 8.799 0.440 0.5811 2.9834 1.5301 21353TIP3 H218683 3.990 8.882 0.320 0.1560 -0.6364 -1.2741 21354TIP3 OH218684 6.156 7.191 19.002 -0.2196 -0.5940 -0.1325 21354TIP3 H118685 6.180 7.249 19.074 0.2633 -0.5399 -0.3310 21354TIP3 H218686 6.079 7.144 19.033 -0.0036 -0.5817 0.4266 21355TIP3 OH218687 4.438 10.153 18.798 -0.7902 -0.1796 0.4967 21355TIP3 H118688 4.404 10.145 18.709 -0.6726 1.9076 0.2179 21355TIP3 H218689 4.426 10.066 18.836 -0.9090 -1.1093 -1.5203 21356TIP3 OH218690 2.772 8.152 2.730 0.2556 -0.1127 0.1553 21356TIP3 H118691 2.856 8.107 2.728 0.7317 0.7421 0.1724 21356TIP3 H218692 2.707 8.083 2.738 0.9227 -0.8266 -0.4354 21357TIP3 OH218693 2.856 7.136 20.368 0.1662 -0.3758 -0.3060 21357TIP3 H118694 2.869 7.068 20.301 -0.2590 0.6034 -1.4270 21357TIP3 H218695 2.942 7.151 20.405 0.2400 -1.6205 0.0494 21358TIP3 OH218696 8.162 6.380 1.334 -0.1720 -0.2239 -0.4151 21358TIP3 H118697 8.209 6.384 1.250 0.6373 2.0163 0.0663 21358TIP3 H218698 8.075 6.347 1.311 0.4753 -1.0552 -1.8844 21359TIP3 OH218699 6.777 10.734 21.157 0.8992 -0.3801 -0.5555 21359TIP3 H118700 6.756 10.693 21.241 -2.6841 2.0883 -0.0275 21359TIP3 H218701 6.856 10.785 21.174 -0.0565 0.5056 1.5134 21360TIP3 OH218702 5.253 3.270 3.531 -0.0198 0.0922 0.5603 21360TIP3 H118703 5.292 3.232 3.610 1.9886 0.8109 -0.0206 21360TIP3 H218704 5.238 3.362 3.553 -1.6428 -0.2028 0.8263 21361TIP3 OH218705 0.890 2.610 2.349 -0.0364 -0.4628 -0.4779 21361TIP3 H118706 0.871 2.554 2.274 0.5848 -0.9948 -0.2456 21361TIP3 H218707 0.978 2.585 2.376 1.1765 2.0968 -1.7035 21362TIP3 OH218708 7.053 10.550 1.281 0.2437 -0.0813 -0.6099 21362TIP3 H118709 6.983 10.498 1.242 -2.4902 1.2350 2.0919 21362TIP3 H218710 7.090 10.493 1.348 -0.2448 0.1605 -0.1232 21363TIP3 OH218711 1.273 4.560 3.210 -0.5139 0.5712 -0.2669 21363TIP3 H118712 1.278 4.476 3.254 0.0433 0.0746 -1.2359 21363TIP3 H218713 1.343 4.612 3.249 0.1522 0.0433 -0.7360 21364TIP3 OH218714 5.178 6.162 4.517 -0.4495 0.8710 0.0266 21364TIP3 H118715 5.171 6.237 4.458 -0.1270 0.8577 -0.0298 21364TIP3 H218716 5.266 6.129 4.503 -0.8806 -0.0626 -0.5963 21365TIP3 OH218717 4.335 3.495 21.312 -0.3912 0.2473 -0.0287 21365TIP3 H118718 4.283 3.575 21.317 -0.7219 0.0646 -0.4840 21365TIP3 H218719 4.282 3.429 21.356 -1.5583 -0.4513 -2.3095 21366TIP3 OH218720 8.244 11.376 20.517 0.1312 -0.8340 0.0607 21366TIP3 H118721 8.325 11.426 20.515 -0.8427 0.8428 0.8377 21366TIP3 H218722 8.224 11.358 20.425 0.0437 0.9959 -0.3045 21367TIP3 OH218723 3.275 6.621 1.274 0.3430 -0.2036 0.0635 21367TIP3 H118724 3.255 6.670 1.354 -0.5038 0.1887 -0.3834 21367TIP3 H218725 3.368 6.637 1.259 0.9539 -1.6351 1.8958 21368TIP3 OH218726 4.233 3.499 3.018 -0.6908 0.2627 0.1840 21368TIP3 H118727 4.180 3.468 2.945 -0.2098 -0.7518 0.2319 21368TIP3 H218728 4.241 3.593 3.006 -2.0950 0.3557 -0.0772 21369TIP3 OH218729 6.695 6.870 4.368 -0.1874 0.3883 -0.5077 21369TIP3 H118730 6.622 6.898 4.312 -0.7291 1.1195 0.5262 21369TIP3 H218731 6.667 6.894 4.456 0.3757 -1.2949 0.1628 21370TIP3 OH218732 6.073 8.324 2.630 -0.6796 -0.4026 0.1985 21370TIP3 H118733 6.079 8.399 2.689 -1.8320 1.6758 -2.1666 21370TIP3 H218734 6.004 8.270 2.667 -0.7678 0.3754 1.2147 21371TIP3 OH218735 9.699 3.924 3.031 -0.0268 -0.1005 -0.0912 21371TIP3 H118736 9.618 3.971 3.013 -0.1860 -0.4480 -0.2904 21371TIP3 H218737 9.763 3.992 3.052 -0.9668 0.0796 2.5493 21372TIP3 OH218738 9.117 5.751 21.628 -0.0959 0.0235 0.3961 21372TIP3 H118739 9.129 5.720 21.718 -1.3323 2.2084 1.3943 21372TIP3 H218740 9.022 5.763 21.619 0.1080 0.8765 -0.8304 21373TIP3 OH218741 4.875 11.446 2.871 -0.0614 0.7528 0.0071 21373TIP3 H118742 4.897 11.489 2.788 1.4087 -1.5320 -0.8953 21373TIP3 H218743 4.796 11.397 2.852 -0.4909 1.2882 0.3828 21374TIP3 OH218744 8.047 11.179 1.639 -0.0475 0.3327 -0.0530 21374TIP3 H118745 8.121 11.235 1.615 1.8025 -0.4683 3.2029 21374TIP3 H218746 8.011 11.220 1.718 -2.3320 -0.0270 -0.8377 21375TIP3 OH218747 7.072 1.509 1.928 -0.1935 -0.5176 -0.0708 21375TIP3 H118748 6.978 1.496 1.917 -0.0935 -0.9885 -0.4207 21375TIP3 H218749 7.112 1.440 1.874 0.3332 -1.1800 1.1140 21376TIP3 OH218750 9.603 5.210 1.848 0.7784 0.3444 0.2822 21376TIP3 H118751 9.539 5.205 1.777 0.9833 -0.7266 0.1573 21376TIP3 H218752 9.568 5.152 1.916 1.7201 -0.4641 0.1086 21377TIP3 OH218753 8.610 5.319 2.744 0.2291 -0.0122 -0.4503 21377TIP3 H118754 8.658 5.306 2.663 1.0060 2.3191 -0.4321 21377TIP3 H218755 8.632 5.408 2.771 -1.4677 -0.0737 1.3509 21378TIP3 OH218756 9.559 0.623 1.240 -0.4211 -0.0049 -0.7733 21378TIP3 H118757 9.541 0.681 1.314 0.2929 -0.4638 -0.2189 21378TIP3 H218758 9.643 0.653 1.206 -1.1540 0.7736 -1.9891 21379TIP3 OH218759 5.135 6.943 2.435 0.5707 0.4346 -0.6003 21379TIP3 H118760 5.040 6.940 2.444 0.6371 -0.3809 -0.0854 21379TIP3 H218761 5.153 7.031 2.402 -0.6012 -0.2849 -3.5814 21380TIP3 OH218762 2.921 5.731 0.630 -0.6306 0.3109 -0.8394 21380TIP3 H118763 2.975 5.668 0.677 -1.9300 -0.1633 0.1049 21380TIP3 H218764 2.892 5.684 0.552 -0.2030 0.3435 -1.0183 21381TIP3 OH218765 3.094 0.801 20.015 0.2434 0.3512 -0.5874 21381TIP3 H118766 3.012 0.825 19.972 -0.2496 -0.2927 -0.0212 21381TIP3 H218767 3.067 0.765 20.100 1.2060 1.8454 0.3935 21382TIP3 OH218768 6.701 4.954 20.897 -0.4918 0.3795 -0.4478 21382TIP3 H118769 6.607 4.956 20.877 -0.2814 2.6319 -1.6162 21382TIP3 H218770 6.734 5.038 20.863 1.8825 -0.1897 0.2687 21383TIP3 OH218771 2.742 1.619 2.051 -0.2756 0.0545 0.1346 21383TIP3 H118772 2.657 1.599 2.010 -0.9094 2.7091 -0.0018 21383TIP3 H218773 2.803 1.621 1.977 -0.1743 -1.3051 0.1603 21384TIP3 OH218774 4.668 6.218 22.421 0.4576 -0.5837 0.2143 21384TIP3 H118775 4.745 6.169 22.390 0.4332 -1.4353 1.4655 21384TIP3 H218776 4.601 6.202 22.354 0.8064 -1.3160 0.0277 21385TIP3 OH218777 8.384 2.937 2.279 0.4058 -0.3352 0.3601 21385TIP3 H118778 8.409 2.962 2.190 -1.2876 -0.2434 -0.1182 21385TIP3 H218779 8.411 2.846 2.287 1.5442 -0.0357 0.1551 21386TIP3 OH218780 7.372 9.052 20.760 -0.3772 -0.1477 -0.5071 21386TIP3 H118781 7.411 9.102 20.831 0.3090 1.2625 -1.8133 21386TIP3 H218782 7.282 9.083 20.755 0.4364 2.2217 -2.2812 21387TIP3 OH218783 0.127 6.430 19.832 0.2684 0.2460 -0.0671 21387TIP3 H118784 0.171 6.393 19.909 -0.4512 0.7240 0.5957 21387TIP3 H218785 0.105 6.354 19.778 -0.0416 -0.1899 0.6539 21388TIP3 OH218786 7.916 7.877 20.527 -0.2184 -0.0571 -0.9373 21388TIP3 H118787 7.882 7.788 20.530 0.3372 -0.2662 2.0844 21388TIP3 H218788 7.838 7.932 20.521 -0.6383 -0.7008 -1.4916 21389TIP3 OH218789 7.756 3.147 20.517 0.0079 0.1505 -0.1171 21389TIP3 H118790 7.788 3.192 20.595 -0.4263 0.2583 0.0012 21389TIP3 H218791 7.836 3.125 20.468 0.2451 0.7726 -0.0275 21390TIP3 OH218792 4.373 1.465 20.666 0.0903 0.0370 0.1966 21390TIP3 H118793 4.418 1.416 20.735 -0.9626 -1.3904 -0.0902 21390TIP3 H218794 4.295 1.414 20.647 -0.6427 1.4281 -0.7070 21391TIP3 OH218795 2.691 5.618 0.143 -0.0594 0.1390 0.5372 21391TIP3 H118796 2.668 5.603 0.052 -1.2948 1.3888 0.6122 21391TIP3 H218797 2.762 5.682 0.140 0.4076 -0.3811 0.4359 21392TIP3 OH218798 0.988 7.436 21.195 -0.7903 0.3648 -0.4406 21392TIP3 H118799 1.029 7.360 21.152 0.9743 0.2193 1.3690 21392TIP3 H218800 0.946 7.400 21.273 -1.4678 1.0423 -0.4736 21393TIP3 OH218801 2.528 7.210 19.370 0.4497 0.8702 -0.0053 21393TIP3 H118802 2.488 7.156 19.438 1.2938 0.9853 0.6020 21393TIP3 H218803 2.497 7.173 19.288 0.3699 -0.0231 0.4213 21394TIP3 OH218804 3.279 8.834 1.038 -0.1427 -0.0096 -0.4073 21394TIP3 H118805 3.328 8.796 1.111 0.1173 0.3297 -0.4022 21394TIP3 H218806 3.345 8.878 0.985 -0.4514 0.5613 -0.3296 21395TIP3 OH218807 7.342 11.232 0.600 0.1523 -0.1341 -0.1122 21395TIP3 H118808 7.321 11.307 0.544 -2.2487 -0.1851 0.6028 21395TIP3 H218809 7.390 11.172 0.543 -1.0017 0.4096 -1.7484 21396TIP3 OH218810 4.586 11.218 21.730 -1.0785 0.2141 0.0899 21396TIP3 H118811 4.546 11.267 21.658 -0.0864 -0.5626 -1.0382 21396TIP3 H218812 4.612 11.134 21.690 -0.7935 -0.3624 1.4386 21397TIP3 OH218813 4.450 9.766 1.086 -1.0904 -0.3287 0.0628 21397TIP3 H118814 4.492 9.818 1.155 0.9725 -0.1047 -1.2670 21397TIP3 H218815 4.430 9.829 1.017 -1.8613 -0.7589 -0.1129 21398TIP3 OH218816 6.216 11.322 2.146 -0.7573 -0.3519 0.5668 21398TIP3 H118817 6.234 11.245 2.200 -1.2022 -0.3191 0.7712 21398TIP3 H218818 6.210 11.288 2.057 0.2017 -0.3728 0.5032 21399TIP3 OH218819 6.872 7.894 1.042 -0.2196 0.2162 0.0635 21399TIP3 H118820 6.881 7.955 1.116 -1.1475 1.3787 -0.7304 21399TIP3 H218821 6.782 7.907 1.012 0.4310 0.5518 -1.9143 21400TIP3 OH218822 5.992 5.028 1.248 0.6539 -0.2018 -0.3109 21400TIP3 H118823 6.002 4.945 1.200 1.7915 -2.2977 3.1694 21400TIP3 H218824 6.078 5.042 1.288 -0.4137 0.9340 1.7023 21401TIP3 OH218825 2.127 5.439 0.845 -0.0806 0.3529 -0.1703 21401TIP3 H118826 2.138 5.351 0.880 1.4815 0.8172 0.6184 21401TIP3 H218827 2.216 5.474 0.840 -0.6617 1.8854 -0.4796 21402TIP3 OH218828 0.325 8.884 1.882 -0.2094 0.0321 0.0734 21402TIP3 H118829 0.248 8.843 1.842 -0.0689 -0.0164 -0.1469 21402TIP3 H218830 0.399 8.844 1.837 0.0197 -1.3247 1.5564 21403TIP3 OH218831 6.240 5.038 22.218 -0.1135 -0.5411 -0.4562 21403TIP3 H118832 6.268 5.130 22.224 -1.8174 0.0170 -0.4611 21403TIP3 H218833 6.152 5.043 22.180 -1.1872 -2.0069 1.6739 21404TIP3 OH218834 5.306 8.680 2.252 0.5561 -0.2925 0.4169 21404TIP3 H118835 5.387 8.708 2.295 -0.9418 2.9955 1.4369 21404TIP3 H218836 5.329 8.672 2.160 2.0760 0.4788 0.7023 21405TIP3 OH218837 2.118 8.284 0.935 0.5511 -0.4045 -0.7619 21405TIP3 H118838 2.185 8.272 1.002 1.5136 1.1942 -1.3745 21405TIP3 H218839 2.073 8.365 0.960 -1.8746 -1.9293 0.1773 21406TIP3 OH218840 11.252 8.418 1.573 -0.1091 0.2382 -0.0105 21406TIP3 H118841 11.297 8.380 1.648 -0.1317 0.5575 0.1710 21406TIP3 H218842 11.304 8.393 1.497 0.0265 0.0805 0.1349 21407TIP3 OH218843 4.625 7.991 0.816 -0.3265 0.3257 -0.4360 21407TIP3 H118844 4.636 8.029 0.903 -1.7398 2.4267 -1.0953 21407TIP3 H218845 4.553 7.928 0.826 -0.3141 0.3721 -0.0299 21408TIP3 OH218846 7.801 5.180 0.230 0.1129 -0.5732 -0.0886 21408TIP3 H118847 7.776 5.269 0.257 -0.6714 -0.1379 -2.0936 21408TIP3 H218848 7.780 5.126 0.306 1.6870 1.0664 1.6161 21409TIP3 OH218849 9.230 5.221 19.781 -0.1981 0.7790 0.1819 21409TIP3 H118850 9.321 5.235 19.755 -0.1027 1.3012 0.7682 21409TIP3 H218851 9.219 5.126 19.778 0.2897 0.7245 -0.1350 21410TIP3 OH218852 6.041 7.586 20.667 0.0883 0.0938 -0.0627 21410TIP3 H118853 6.077 7.534 20.596 0.3615 0.0576 0.1018 21410TIP3 H218854 6.007 7.521 20.729 0.6895 0.0989 0.2821 21411TIP3 OH218855 1.939 11.160 22.323 -0.0643 0.4251 0.0007 21411TIP3 H118856 1.906 11.071 22.319 -0.0487 0.4618 -2.0037 21411TIP3 H218857 2.031 11.151 22.347 -0.7600 0.1662 2.9938 21412TIP3 OH218858 8.973 9.249 20.239 -0.0984 -0.2553 -0.4620 21412TIP3 H118859 9.030 9.302 20.183 -0.6346 0.1028 -0.6822 21412TIP3 H218860 8.947 9.308 20.309 0.2954 -0.6025 -0.0217 21413TIP3 OH218861 3.216 11.203 20.019 0.2046 0.4486 -0.1476 21413TIP3 H118862 3.255 11.249 19.944 -0.3255 -0.4633 -1.0072 21413TIP3 H218863 3.202 11.271 20.084 2.2250 0.9968 -0.2160 21414TIP3 OH218864 11.239 3.690 20.778 -0.1998 0.2909 -0.1787 21414TIP3 H118865 11.290 3.609 20.775 -1.1381 -0.3009 -0.6659 21414TIP3 H218866 11.271 3.735 20.856 -0.2869 -0.9799 0.6328 21415TIP3 OH218867 10.017 4.115 1.389 -0.1942 -0.3348 -0.5719 21415TIP3 H118868 10.052 4.168 1.461 -1.2534 0.4887 -0.6326 21415TIP3 H218869 9.971 4.043 1.432 0.7860 -0.9194 -0.4768 21416TIP3 OH218870 10.238 4.200 20.244 -0.6912 0.6471 -0.5552 21416TIP3 H118871 10.167 4.139 20.263 -1.0973 0.8742 -1.3182 21416TIP3 H218872 10.301 4.187 20.316 -1.9967 1.2427 0.7574 21417TIP3 OH218873 3.728 7.441 1.280 0.0856 -0.0004 -0.1117 21417TIP3 H118874 3.687 7.477 1.202 -0.0525 -1.5603 -0.7908 21417TIP3 H218875 3.822 7.446 1.264 0.0587 -0.2175 -0.3465 21418TIP3 OH218876 10.991 0.165 2.968 0.4422 0.0395 -0.0830 21418TIP3 H118877 10.945 0.249 2.965 -0.4295 -0.3372 1.5154 21418TIP3 H218878 11.079 0.187 3.001 -0.2233 0.2136 1.7155 21419TIP3 OH218879 11.598 2.962 2.330 -0.2827 0.2023 0.5628 21419TIP3 H118880 11.522 2.985 2.383 -1.3353 -1.0032 -0.3648 21419TIP3 H218881 11.610 2.868 2.345 1.9354 0.6140 1.7976 21420TIP3 OH218882 6.766 10.725 20.170 -0.4935 0.4709 -0.1302 21420TIP3 H118883 6.759 10.821 20.169 0.2882 0.5668 1.0164 21420TIP3 H218884 6.826 10.707 20.243 0.6411 -0.8179 -1.3313 21421TIP3 OH218885 3.174 7.274 20.344 0.2147 0.9322 -0.5791 21421TIP3 H118886 3.217 7.359 20.332 -0.1903 0.9901 -1.7855 21421TIP3 H218887 3.160 7.242 20.254 0.8915 -0.6776 -0.1440 21422TIP3 OH218888 3.388 7.324 0.736 0.0232 0.1943 -0.5070 21422TIP3 H118889 3.295 7.309 0.717 -0.5107 0.5058 1.5449 21422TIP3 H218890 3.406 7.411 0.702 -0.9143 0.8036 0.5000 21423TIP3 OH218891 5.017 7.520 1.031 -0.0491 0.4194 -0.2548 21423TIP3 H118892 4.983 7.484 0.949 0.1337 2.2688 -1.2095 21423TIP3 H218893 4.939 7.550 1.078 -0.1211 -0.2727 0.0817 21424TIP3 OH218894 1.878 4.724 22.470 -0.3654 0.3826 -0.0317 21424TIP3 H118895 1.923 4.680 22.542 0.2165 1.3792 0.2352 21424TIP3 H218896 1.946 4.775 22.427 -1.0391 1.1200 -0.2532 21425TIP3 OH218897 7.944 8.268 20.622 0.2239 0.5530 -0.3002 21425TIP3 H118898 7.994 8.322 20.682 0.3071 -0.6022 0.7081 21425TIP3 H218899 7.999 8.191 20.606 -0.2373 0.3589 -1.0272 21426TIP3 OH218900 10.591 6.431 0.024 -0.3294 0.3162 0.1640 21426TIP3 H118901 10.510 6.442 -0.026 -0.5874 -0.0750 0.4938 21426TIP3 H218902 10.598 6.511 0.077 -1.2555 -0.2683 1.2060 21427TIP3 OH218903 2.196 8.552 22.316 0.3704 -0.0060 0.0250 21427TIP3 H118904 2.248 8.620 22.358 1.6436 -2.1971 2.2514 21427TIP3 H218905 2.108 8.588 22.313 0.8442 1.4740 1.8118 21428TIP3 OH218906 1.678 6.184 0.707 0.5009 0.3741 -0.3147 21428TIP3 H118907 1.764 6.185 0.664 0.3659 -0.9407 -0.6424 21428TIP3 H218908 1.640 6.269 0.685 2.3183 1.6497 1.1290 21429TIP3 OH218909 10.587 2.762 3.085 -0.1244 0.1118 -0.2208 21429TIP3 H118910 10.514 2.815 3.051 -0.0446 0.1492 -0.3358 21429TIP3 H218911 10.608 2.702 3.013 -0.1689 -0.0297 -0.1163 21430TIP3 OH218912 5.658 11.478 3.246 0.2577 0.6015 1.3463 21430TIP3 H118913 5.745 11.454 3.278 -0.0039 0.2443 1.8131 21430TIP3 H218914 5.673 11.520 3.162 0.8094 -0.3046 0.9777 21431TIP3 OH218915 6.411 10.558 21.923 0.0121 0.1514 -0.6386 21431TIP3 H118916 6.348 10.555 21.994 0.3270 -1.4886 -0.3955 21431TIP3 H218917 6.431 10.651 21.913 -1.4929 0.5822 0.0983 21432TIP3 OH218918 3.486 6.898 19.965 -0.1501 -0.5655 0.2503 21432TIP3 H118919 3.563 6.944 19.932 -0.5244 -0.1365 -0.0351 21432TIP3 H218920 3.499 6.807 19.938 0.5236 -0.6031 0.6882 21433TIP3 OH218921 6.405 6.731 3.725 0.3576 0.1423 -0.2162 21433TIP3 H118922 6.333 6.690 3.677 0.4868 -0.4376 0.0898 21433TIP3 H218923 6.367 6.812 3.760 -0.7753 -1.1703 1.7580 21434TIP3 OH218924 10.025 7.666 19.879 0.0613 0.0941 -0.5939 21434TIP3 H118925 10.069 7.652 19.794 0.8581 -1.3884 0.0219 21434TIP3 H218926 9.984 7.582 19.898 -1.8134 1.0081 -0.4126 21435TIP3 OH218927 10.083 1.820 19.323 -0.3271 -0.1644 0.8415 21435TIP3 H118928 10.163 1.820 19.271 -0.8337 0.0525 0.0482 21435TIP3 H218929 10.109 1.858 19.407 0.0101 1.6446 -0.0340 21436TIP3 OH218930 6.970 7.365 22.455 -0.0202 0.0071 -0.4116 21436TIP3 H118931 6.963 7.274 22.483 1.5106 -0.0171 -0.0678 21436TIP3 H218932 6.890 7.406 22.488 0.5535 -0.5845 1.8797 21437TIP3 OH218933 0.743 11.111 19.443 -0.2402 -0.1008 0.4229 21437TIP3 H118934 0.677 11.043 19.432 0.4979 -0.9217 1.0113 21437TIP3 H218935 0.825 11.064 19.459 0.2499 0.9156 1.0244 21438TIP3 OH218936 6.888 5.723 20.639 -0.3930 0.0045 -0.4809 21438TIP3 H118937 6.909 5.728 20.546 -2.9897 2.3115 -1.0717 21438TIP3 H218938 6.924 5.804 20.676 -1.2837 0.1844 0.0256 21439TIP3 OH218939 9.492 10.604 1.762 -0.0826 -0.2099 -0.0053 21439TIP3 H118940 9.467 10.618 1.853 0.5151 1.8115 -0.1008 21439TIP3 H218941 9.556 10.673 1.744 0.8808 -1.4376 -1.5508 21440TIP3 OH218942 1.782 1.115 1.864 -0.4100 -0.6547 0.0964 21440TIP3 H118943 1.862 1.064 1.876 -0.3713 -0.4372 0.8583 21440TIP3 H218944 1.813 1.202 1.839 -0.4753 -0.9854 -1.1876 21441TIP3 OH218945 6.651 1.133 1.710 -0.0850 -0.1982 -0.1482 21441TIP3 H118946 6.585 1.086 1.762 0.0923 1.1516 1.4006 21441TIP3 H218947 6.693 1.192 1.773 1.1557 0.4858 -1.5565 21442TIP3 OH218948 1.684 8.777 20.538 0.0277 -0.4529 0.1000 21442TIP3 H118949 1.617 8.710 20.553 0.6402 -1.3026 -0.8384 21442TIP3 H218950 1.635 8.858 20.526 -0.7323 -0.7442 1.1662 21443TIP3 OH218951 2.688 4.425 19.044 -0.5261 0.0108 0.3910 21443TIP3 H118952 2.739 4.348 19.016 -1.2461 0.3208 -2.0389 21443TIP3 H218953 2.748 4.475 19.099 0.5634 -1.3906 0.5423 21444TIP3 OH218954 1.112 6.706 2.102 0.3374 0.0534 -0.1930 21444TIP3 H118955 1.046 6.722 2.036 0.1780 -0.7547 -0.2365 21444TIP3 H218956 1.195 6.703 2.054 0.4306 1.1593 -0.1254 21445TIP3 OH218957 1.168 1.262 3.447 -0.4761 -0.1885 0.1615 21445TIP3 H118958 1.169 1.291 3.538 -0.5750 0.6389 -0.0906 21445TIP3 H218959 1.240 1.199 3.441 -0.6106 -0.4201 0.8603 21446TIP3 OH218960 3.663 2.324 19.370 0.0118 -0.1984 0.1693 21446TIP3 H118961 3.615 2.314 19.452 1.3648 0.3990 1.0702 21446TIP3 H218962 3.604 2.373 19.313 -1.0323 -0.8110 0.7014 21447TIP3 OH218963 8.110 3.401 1.094 0.1727 -0.5849 0.7087 21447TIP3 H118964 8.171 3.469 1.067 1.1624 -1.1999 1.3400 21447TIP3 H218965 8.137 3.323 1.046 0.2505 -1.0047 1.4171 21448TIP3 OH218966 10.651 1.930 19.755 0.2860 0.5995 -0.5228 21448TIP3 H118967 10.720 1.939 19.821 0.6148 -0.4038 -0.7107 21448TIP3 H218968 10.583 1.991 19.783 0.8932 0.9940 0.1283 21449TIP3 OH218969 8.936 7.742 22.407 0.5501 -0.2877 0.2103 21449TIP3 H118970 8.904 7.711 22.492 1.0843 0.0675 0.5427 21449TIP3 H218971 8.857 7.767 22.360 0.2337 -0.6804 0.5194 21450TIP3 OH218972 5.456 0.743 0.727 -0.6188 -0.1909 0.5979 21450TIP3 H118973 5.542 0.733 0.768 -0.0970 -2.1038 -0.8372 21450TIP3 H218974 5.395 0.700 0.787 -0.3503 -0.1608 0.8919 21451TIP3 OH218975 3.885 4.895 3.207 -0.0326 0.9033 0.1244 21451TIP3 H118976 3.814 4.935 3.257 -0.4624 1.2099 -0.7326 21451TIP3 H218977 3.842 4.831 3.150 0.6317 -0.8627 1.4825 21452TIP3 OH218978 4.346 8.903 1.053 -0.0451 0.7023 0.5245 21452TIP3 H118979 4.400 8.975 1.022 -0.2984 0.5151 -0.3918 21452TIP3 H218980 4.257 8.926 1.026 -0.2872 0.5615 1.1820 21453TIP3 OH218981 5.333 7.202 19.430 -0.3188 -0.0203 0.2328 21453TIP3 H118982 5.241 7.180 19.413 -0.0869 -1.4178 0.6720 21453TIP3 H218983 5.375 7.118 19.449 0.4917 0.8480 2.6358 21454TIP3 OH218984 2.854 3.341 2.122 -0.0701 0.5983 0.0693 21454TIP3 H118985 2.902 3.278 2.176 -1.1180 -0.2266 0.0549 21454TIP3 H218986 2.864 3.309 2.033 -1.3275 -0.0668 0.1443 21455TIP3 OH218987 5.782 6.162 21.499 0.3685 -0.1388 0.0920 21455TIP3 H118988 5.707 6.142 21.554 -0.1717 0.1977 -0.5051 21455TIP3 H218989 5.849 6.193 21.560 0.0649 -0.5428 0.6377 21456TIP3 OH218990 6.255 9.038 2.980 -0.0496 -0.0580 0.1665 21456TIP3 H118991 6.311 9.064 2.907 -1.9571 -1.9725 -2.1485 21456TIP3 H218992 6.284 8.950 3.003 -0.5243 -0.0977 0.6341 21457TIP3 OH218993 1.197 11.446 2.133 -0.1514 0.2410 0.5700 21457TIP3 H118994 1.234 11.401 2.208 1.3453 -0.0629 -0.3107 21457TIP3 H218995 1.269 11.453 2.070 -1.3783 0.3311 -0.9089 21458TIP3 OH218996 8.983 0.875 0.796 -0.2130 -0.5623 0.3098 21458TIP3 H118997 9.046 0.802 0.792 0.0822 -0.2712 -0.5034 21458TIP3 H218998 9.001 0.916 0.881 0.3958 -0.7602 0.2875 21459TIP3 OH218999 10.972 1.845 22.202 0.7934 0.1848 -0.2310 21459TIP3 H119000 10.939 1.896 22.128 0.9770 0.1043 -0.3688 21459TIP3 H219001 11.050 1.801 22.168 2.2547 1.9745 0.6611 21460TIP3 OH219002 8.802 4.750 22.357 -0.4619 -0.0646 0.0609 21460TIP3 H119003 8.833 4.682 22.416 0.2984 0.8024 0.7083 21460TIP3 H219004 8.777 4.704 22.277 1.0525 -0.9980 0.0833 21461TIP3 OH219005 4.477 9.594 0.773 0.7007 -0.4811 -0.0470 21461TIP3 H119006 4.467 9.688 0.791 1.4103 -0.4541 0.2427 21461TIP3 H219007 4.482 9.554 0.860 2.8004 -0.5095 -0.1476 21462TIP3 OH219008 5.133 9.387 19.507 -0.1372 0.6152 0.8099 21462TIP3 H119009 5.210 9.408 19.560 0.7556 -1.3400 0.3644 21462TIP3 H219010 5.069 9.351 19.569 0.2283 -0.0024 0.8328 21463TIP3 OH219011 10.182 4.727 1.876 0.4564 0.6001 0.7114 21463TIP3 H119012 10.272 4.746 1.903 1.1328 -0.0520 -0.9443 21463TIP3 H219013 10.161 4.644 1.919 0.9793 0.3070 0.4155 21464TIP3 OH219014 10.611 5.388 19.350 0.1204 0.1281 -0.9121 21464TIP3 H119015 10.586 5.480 19.337 -0.1890 0.2872 0.5925 21464TIP3 H219016 10.546 5.338 19.300 -0.9467 0.6745 -0.1100 21465TIP3 OH219017 11.314 11.577 22.478 -0.5169 -0.3430 0.3191 21465TIP3 H119018 11.349 11.596 22.392 -1.2888 -0.3680 -0.0100 21465TIP3 H219019 11.244 11.514 22.462 0.8810 -2.2308 1.2139 21466TIP3 OH219020 1.669 11.241 19.185 -0.3403 0.1245 -0.3734 21466TIP3 H119021 1.760 11.263 19.164 -0.2355 -0.7289 -0.8603 21466TIP3 H219022 1.672 11.149 19.211 -0.7439 0.6594 1.7372 21467TIP3 OH219023 5.010 2.423 1.569 -0.2345 -0.2438 -0.0277 21467TIP3 H119024 4.944 2.490 1.587 0.6770 0.8083 -0.5361 21467TIP3 H219025 4.959 2.347 1.540 -1.2742 0.2280 0.5088 21468TIP3 OH219026 9.493 8.483 0.705 -0.5214 -0.6495 -0.5889 21468TIP3 H119027 9.410 8.519 0.737 -0.3029 0.2713 -1.0242 21468TIP3 H219028 9.512 8.410 0.765 0.4259 1.6512 2.1135 21469TIP3 OH219029 4.030 3.519 0.179 0.5086 0.5711 -0.3881 21469TIP3 H119030 3.985 3.591 0.223 1.1526 1.3266 -0.9309 21469TIP3 H219031 3.970 3.492 0.110 0.8652 1.5710 -1.1059 21470TIP3 OH219032 7.529 9.352 19.816 -0.0112 -0.3174 0.4193 21470TIP3 H119033 7.433 9.353 19.810 -0.0287 3.5270 -1.3935 21470TIP3 H219034 7.549 9.403 19.894 0.6687 -2.0578 1.4524 21471TIP3 OH219035 5.291 4.628 21.737 0.2362 0.1690 -0.1411 21471TIP3 H119036 5.222 4.582 21.689 -0.1292 1.1277 -0.5647 21471TIP3 H219037 5.248 4.662 21.815 0.7233 -0.9778 0.6644 21472TIP3 OH219038 11.281 3.590 21.303 -0.4906 -0.6518 0.1091 21472TIP3 H119039 11.269 3.519 21.366 1.7413 -2.1756 -1.0364 21472TIP3 H219040 11.297 3.546 21.220 1.2036 1.1565 -0.6231 21473TIP3 OH219041 6.541 1.560 2.875 0.2999 -0.1212 -0.2064 21473TIP3 H119042 6.519 1.543 2.966 -0.4155 -0.5923 -0.4492 21473TIP3 H219043 6.601 1.489 2.851 0.8589 0.2678 0.0199 21474TIP3 OH219044 4.127 0.620 20.110 -0.1445 -0.0222 0.0225 21474TIP3 H119045 4.111 0.692 20.171 1.0412 -0.0258 0.3683 21474TIP3 H219046 4.047 0.568 20.112 -0.9303 1.1591 -0.0554 21475TIP3 OH219047 4.013 6.853 2.634 0.0411 -0.1664 0.4984 21475TIP3 H119048 4.018 6.775 2.690 0.6182 1.5550 3.0046 21475TIP3 H219049 3.943 6.906 2.672 -0.3275 0.6072 -1.1366 21476TIP3 OH219050 5.715 10.528 3.438 0.1885 -0.4377 0.0397 21476TIP3 H119051 5.694 10.616 3.470 -0.0373 -0.0655 -1.1108 21476TIP3 H219052 5.630 10.489 3.418 0.3787 0.4609 -3.0064 21477TIP3 OH219053 6.756 10.236 19.928 0.1332 -0.0319 0.4255 21477TIP3 H119054 6.670 10.276 19.941 0.6825 1.0936 0.6981 21477TIP3 H219055 6.814 10.285 19.987 1.0118 -0.5937 0.0387 21478TIP3 OH219056 6.793 7.442 3.056 0.0441 0.4188 -0.4398 21478TIP3 H119057 6.731 7.482 2.995 0.0456 1.8010 0.4167 21478TIP3 H219058 6.873 7.429 3.004 -0.3414 0.4327 -1.0402 21479TIP3 OH219059 5.808 6.445 3.063 0.2870 0.2531 -0.5002 21479TIP3 H119060 5.836 6.361 3.025 0.6660 0.2894 -0.3141 21479TIP3 H219061 5.883 6.472 3.117 0.1691 0.7176 -0.5697 21480TIP3 OH219062 1.970 0.395 22.398 -0.3988 0.2547 0.2802 21480TIP3 H119063 1.962 0.323 22.335 1.2545 0.4929 -0.2433 21480TIP3 H219064 1.910 0.462 22.364 -0.4617 -0.1083 -0.3406 21481TIP3 OH219065 11.158 0.165 20.535 -0.3216 0.0324 0.0375 21481TIP3 H119066 11.253 0.156 20.540 -0.3870 -0.0156 1.7771 21481TIP3 H219067 11.127 0.082 20.500 0.3984 0.9057 -2.9066 21482TIP3 OH219068 3.741 3.479 20.415 -0.5720 -0.3971 0.0946 21482TIP3 H119069 3.739 3.409 20.350 0.4943 -0.4461 0.1002 21482TIP3 H219070 3.834 3.489 20.437 -0.6551 1.2632 -0.1739 21483TIP3 OH219071 3.551 9.813 0.928 0.0990 -0.0988 0.2861 21483TIP3 H119072 3.502 9.750 0.982 -0.4523 1.2335 1.3912 21483TIP3 H219073 3.643 9.789 0.940 -0.0515 -0.1482 1.4276 21484TIP3 OH219074 6.517 9.899 3.159 -0.5177 0.0909 -0.1392 21484TIP3 H119075 6.596 9.893 3.105 -0.9351 0.1627 -0.7738 21484TIP3 H219076 6.467 9.820 3.138 -0.1534 -0.4633 1.0271 21485TIP3 OH219077 10.213 7.510 2.715 0.1425 -0.4112 0.0441 21485TIP3 H119078 10.274 7.446 2.753 1.9472 1.1128 -0.0987 21485TIP3 H219079 10.174 7.553 2.791 0.1680 -0.5524 0.1390 21486TIP3 OH219080 4.161 2.712 2.539 0.2886 0.4666 -0.9387 21486TIP3 H119081 4.118 2.774 2.599 -1.7808 0.1279 -1.9508 21486TIP3 H219082 4.147 2.751 2.453 1.6682 0.0767 -1.3467 21487TIP3 OH219083 7.856 9.467 18.432 -0.2189 0.0017 -0.5899 21487TIP3 H119084 7.936 9.515 18.410 0.4760 -0.9306 -0.1203 21487TIP3 H219085 7.813 9.523 18.497 0.6307 -0.0380 0.0232 21488TIP3 OH219086 2.957 1.161 1.630 -0.1356 0.1274 -0.3213 21488TIP3 H119087 2.902 1.115 1.567 0.8096 -0.7133 -0.5669 21488TIP3 H219088 2.898 1.186 1.701 -0.7267 -1.2734 -0.2961 21489TIP3 OH219089 4.557 4.629 1.022 -0.5051 0.6188 0.4618 21489TIP3 H119090 4.572 4.605 0.931 -0.8300 1.2212 0.2493 21489TIP3 H219091 4.500 4.560 1.056 -0.2606 0.3128 0.2540 21490TIP3 OH219092 5.250 6.398 19.255 0.3599 -0.0496 -0.0480 21490TIP3 H119093 5.241 6.492 19.238 -2.1039 -0.0076 1.0750 21490TIP3 H219094 5.290 6.393 19.342 0.9654 -0.0940 -0.3175 21491TIP3 OH219095 6.004 3.281 1.618 -0.2925 0.2600 0.0942 21491TIP3 H119096 6.035 3.372 1.620 0.3596 0.0591 -0.4189 21491TIP3 H219097 5.966 3.267 1.704 1.7751 0.2877 1.0683 21492TIP3 OH219098 8.861 1.267 21.140 0.1555 -0.0696 0.8058 21492TIP3 H119099 8.918 1.344 21.135 -0.0879 0.0689 0.0526 21492TIP3 H219100 8.911 1.197 21.099 -1.5245 0.8731 -3.3093 21493TIP3 OH219101 1.586 6.289 21.918 0.4588 0.8657 -0.4949 21493TIP3 H119102 1.554 6.359 21.975 -1.2179 -1.2579 1.3500 21493TIP3 H219103 1.682 6.299 21.920 0.3219 2.4019 0.6096 21494TIP3 OH219104 4.982 10.091 1.785 0.1514 -0.3995 -0.8256 21494TIP3 H119105 5.027 10.016 1.824 -0.5683 -0.1046 0.6364 21494TIP3 H219106 5.042 10.123 1.717 2.5723 0.5380 1.5983 21495TIP3 OH219107 11.609 4.180 19.806 0.7778 0.3081 0.9306 21495TIP3 H119108 11.553 4.253 19.833 -0.8414 -0.9808 1.2036 21495TIP3 H219109 11.564 4.141 19.731 2.8185 0.9603 -0.7268 21496TIP3 OH219110 2.327 7.598 3.087 -0.5759 -0.7558 -0.2677 21496TIP3 H119111 2.399 7.589 3.025 -0.1257 0.9853 -0.0631 21496TIP3 H219112 2.270 7.664 3.048 -1.3854 -1.1687 0.1911 21497TIP3 OH219113 0.940 6.484 19.025 0.0226 0.0335 -0.3229 21497TIP3 H119114 0.945 6.578 19.006 -1.2480 0.2202 0.1615 21497TIP3 H219115 1.009 6.470 19.090 -0.9988 1.0429 1.0375 21498TIP3 OH219116 10.029 4.089 21.899 -0.0578 -0.1328 0.2139 21498TIP3 H119117 10.101 4.100 21.837 -0.4168 0.1192 -0.1583 21498TIP3 H219118 9.951 4.081 21.845 -0.3538 -0.0923 0.6289 21499TIP3 OH219119 2.158 7.367 0.541 -0.4351 -0.3029 0.0558 21499TIP3 H119120 2.072 7.408 0.534 0.0625 0.7808 0.1104 21499TIP3 H219121 2.167 7.345 0.634 -1.5776 -2.5513 -0.2957 21500TIP3 OH219122 5.328 10.429 19.992 -0.8515 0.3856 -0.2597 21500TIP3 H119123 5.246 10.474 20.013 -2.1639 -2.2408 0.6164 21500TIP3 H219124 5.302 10.357 19.934 0.3234 -2.0307 1.9924 21501TIP3 OH219125 8.773 8.849 20.317 0.0080 -0.2442 0.1562 21501TIP3 H119126 8.820 8.861 20.399 1.9012 -2.7678 -0.4167 21501TIP3 H219127 8.835 8.875 20.250 -1.4781 1.6928 -0.5608 21502TIP3 OH219128 6.690 5.279 1.849 0.0372 -0.0353 0.0974 21502TIP3 H119129 6.724 5.303 1.935 -0.4899 0.2731 0.2234 21502TIP3 H219130 6.615 5.222 1.868 -1.3162 1.5979 -0.0789 21503TIP3 OH219131 4.120 3.760 22.085 -0.5967 0.4109 -0.1678 21503TIP3 H119132 4.134 3.854 22.100 2.5019 0.1612 -0.9027 21503TIP3 H219133 4.128 3.750 21.990 -0.1255 -0.7085 -0.0134 21504TIP3 OH219134 9.597 1.081 0.067 -0.4509 0.1149 -0.4090 21504TIP3 H119135 9.638 0.995 0.082 -1.1914 -0.2820 -0.6276 21504TIP3 H219136 9.571 1.079 -0.025 0.1536 0.8486 -0.6009 21505TIP3 OH219137 0.769 5.063 2.586 -0.5300 0.5939 -0.2868 21505TIP3 H119138 0.775 4.985 2.531 0.2861 0.8329 -0.5453 21505TIP3 H219139 0.737 5.031 2.670 0.6501 -0.1649 -0.1100 21506TIP3 OH219140 3.774 11.193 1.517 -0.0411 0.1592 -0.0021 21506TIP3 H119141 3.722 11.123 1.478 1.3159 -0.6555 -0.4140 21506TIP3 H219142 3.710 11.254 1.552 -1.2716 -1.8018 1.3327 21507TIP3 OH219143 10.424 2.115 0.211 0.4877 0.5681 0.3620 21507TIP3 H119144 10.414 2.062 0.133 -0.3718 1.2248 0.0118 21507TIP3 H219145 10.418 2.053 0.284 0.5374 0.0596 -0.0676 21508TIP3 OH219146 8.471 5.232 3.882 -0.2878 0.9935 -0.2602 21508TIP3 H119147 8.495 5.213 3.972 3.7244 -1.0451 -1.5144 21508TIP3 H219148 8.530 5.303 3.856 -2.7175 2.9608 -0.8947 21509TIP3 OH219149 3.021 7.170 20.950 0.2021 0.2839 0.3238 21509TIP3 H119150 2.985 7.126 21.027 -0.3921 -1.3218 -0.8206 21509TIP3 H219151 2.944 7.191 20.896 0.7464 -0.7845 -0.9248 21510TIP3 OH219152 0.149 2.312 22.135 -0.4935 -0.4726 0.1535 21510TIP3 H119153 0.193 2.253 22.074 -0.8763 1.4284 -2.0871 21510TIP3 H219154 0.173 2.278 22.222 4.2149 -0.4603 -0.8575 21511TIP3 OH219155 2.666 0.126 19.767 -0.1778 -0.4474 0.0342 21511TIP3 H119156 2.670 0.055 19.832 1.8441 -0.9302 -0.5700 21511TIP3 H219157 2.722 0.097 19.696 1.9140 2.3663 0.3655 21512TIP3 OH219158 5.255 6.857 3.297 -0.3002 -0.1218 -0.5333 21512TIP3 H119159 5.233 6.947 3.270 -0.0470 0.1235 0.0653 21512TIP3 H219160 5.344 6.863 3.329 -0.6820 -0.3497 0.6019 21513TIP3 OH219161 5.208 2.469 0.997 0.1266 -0.3441 -1.0318 21513TIP3 H119162 5.217 2.409 1.070 1.1909 -0.4913 -1.2621 21513TIP3 H219163 5.182 2.414 0.923 0.9026 -0.5119 -1.1946 21514TIP3 OH219164 8.781 5.614 20.211 -0.0655 0.4331 -0.3032 21514TIP3 H119165 8.853 5.655 20.259 -0.2824 1.0414 -0.4958 21514TIP3 H219166 8.768 5.669 20.134 -0.1941 -0.1366 -0.6952 21515TIP3 OH219167 6.353 3.164 0.779 -0.5603 0.3983 -0.5355 21515TIP3 H119168 6.345 3.078 0.739 -1.3062 0.6476 -0.9414 21515TIP3 H219169 6.433 3.159 0.832 -0.3347 -0.3814 -0.9383 21516TIP3 OH219170 6.284 10.846 19.402 -0.6891 -0.1771 0.2233 21516TIP3 H119171 6.253 10.781 19.338 -0.5134 1.1441 -1.2645 21516TIP3 H219172 6.343 10.797 19.459 -1.5790 -1.6101 -0.0220 21517TIP3 OH219173 4.673 3.254 1.154 -0.1192 0.0937 0.0919 21517TIP3 H119174 4.644 3.166 1.175 -0.6948 0.1047 -0.6121 21517TIP3 H219175 4.661 3.262 1.059 -2.0006 1.5849 0.3879 21518TIP3 OH219176 2.373 9.031 18.914 -0.1621 0.4062 -0.4476 21518TIP3 H119177 2.317 9.002 18.987 0.0118 0.3174 -0.3499 21518TIP3 H219178 2.380 9.126 18.925 0.9855 0.2280 0.4486 21519TIP3 OH219179 9.350 9.428 0.443 0.0319 -0.0655 0.2890 21519TIP3 H119180 9.428 9.373 0.454 -1.0226 -1.4745 0.9158 21519TIP3 H219181 9.306 9.393 0.366 0.7674 1.7099 -1.0093 21520TIP3 OH219182 6.780 9.315 20.874 -0.5003 -0.0492 -0.2880 21520TIP3 H119183 6.842 9.378 20.911 1.3122 -1.3225 -1.0318 21520TIP3 H219184 6.717 9.369 20.826 1.6339 1.2080 -1.8694 21521TIP3 OH219185 9.542 10.680 20.154 0.3837 0.1605 -0.1927 21521TIP3 H119186 9.536 10.592 20.116 -2.4320 0.2015 -0.0369 21521TIP3 H219187 9.522 10.739 20.082 0.8303 0.6174 0.0460 21522TIP3 OH219188 0.256 3.428 2.034 -0.6693 0.2854 -0.1673 21522TIP3 H119189 0.348 3.402 2.037 -0.5135 0.8001 -0.3194 21522TIP3 H219190 0.250 3.485 1.957 -1.3669 -0.7012 -0.8763 21523TIP3 OH219191 0.662 2.110 2.692 -0.3276 -0.3334 0.3209 21523TIP3 H119192 0.735 2.109 2.755 0.3738 0.4792 -0.4480 21523TIP3 H219193 0.626 2.022 2.696 1.9027 -1.3757 -0.6253 21524TIP3 OH219194 4.041 2.826 3.909 0.2211 0.1342 -0.0970 21524TIP3 H119195 3.989 2.746 3.915 1.1811 -0.4036 1.4775 21524TIP3 H219196 4.028 2.856 3.818 -0.8389 -1.3079 -0.4547 21525TIP3 OH219197 11.442 10.860 1.626 0.0605 0.0173 -0.1758 21525TIP3 H119198 11.530 10.859 1.588 0.0522 -0.0944 -0.1941 21525TIP3 H219199 11.396 10.931 1.581 0.1306 0.0521 -0.1921 21526TIP3 OH219200 4.134 3.931 21.129 -0.3725 -0.1296 -0.2541 21526TIP3 H119201 4.177 4.014 21.108 -1.8658 0.4682 -1.0887 21526TIP3 H219202 4.137 3.882 21.047 -0.0028 -0.6781 0.0827 21527TIP3 OH219203 2.859 10.238 20.717 -0.2155 -0.0006 0.0821 21527TIP3 H119204 2.778 10.275 20.681 -1.5715 -0.3806 2.5689 21527TIP3 H219205 2.921 10.241 20.644 -2.4171 0.4049 -1.8724 21528TIP3 OH219206 1.333 6.321 22.329 0.2911 -0.5744 0.5477 21528TIP3 H119207 1.409 6.289 22.378 1.8626 1.0531 -0.6879 21528TIP3 H219208 1.334 6.416 22.343 -0.3124 -0.2948 -1.0936 21529TIP3 OH219209 8.383 6.098 20.541 -0.5063 -0.2884 -0.4409 21529TIP3 H119210 8.305 6.098 20.596 -1.8229 4.2681 -1.8547 21529TIP3 H219211 8.437 6.170 20.575 2.4523 -2.2723 -0.5096 21530TIP3 OH219212 4.133 3.217 0.015 -0.1479 0.3877 0.0183 21530TIP3 H119213 4.192 3.187 -0.054 0.2075 -0.3764 0.6277 21530TIP3 H219214 4.171 3.299 0.046 -0.1353 0.5691 -0.4794 21531TIP3 OH219215 2.431 6.360 20.211 -0.1275 -0.6042 0.0632 21531TIP3 H119216 2.518 6.357 20.250 -0.5562 -0.8121 1.0530 21531TIP3 H219217 2.422 6.450 20.180 0.3876 -0.5433 0.0779 21532TIP3 OH219218 5.251 6.175 3.804 -0.0412 0.1199 0.3596 21532TIP3 H119219 5.158 6.157 3.791 0.0643 0.0822 -0.3483 21532TIP3 H219220 5.288 6.183 3.716 0.8093 -0.7948 0.6152 21533TIP3 OH219221 1.550 11.009 18.998 0.5320 -0.5371 0.3246 21533TIP3 H119222 1.588 10.990 19.084 -0.4793 0.6341 1.0697 21533TIP3 H219223 1.521 10.923 18.966 0.9016 -0.9905 1.1660 21534TIP3 OH219224 8.934 7.228 20.339 0.4217 -0.7841 0.2364 21534TIP3 H119225 8.988 7.246 20.415 1.0905 -2.0924 0.0983 21534TIP3 H219226 8.848 7.205 20.375 0.4655 -0.4696 0.5457 21535TIP3 OH219227 10.688 7.047 2.933 0.9631 -0.1767 -0.0029 21535TIP3 H119228 10.611 7.063 2.879 0.9421 0.6331 0.2442 21535TIP3 H219229 10.672 7.097 3.013 2.2039 0.8941 -0.3855 21536TIP3 OH219230 4.849 5.836 1.597 0.3372 0.6316 0.4396 21536TIP3 H119231 4.767 5.872 1.629 1.1918 2.1917 0.9926 21536TIP3 H219232 4.831 5.743 1.581 -0.9008 0.4254 2.7453 21537TIP3 OH219233 1.148 10.904 1.512 0.1143 0.3155 -0.2172 21537TIP3 H119234 1.188 10.935 1.430 -0.1472 -0.5881 -0.7051 21537TIP3 H219235 1.073 10.961 1.526 1.3361 1.8107 0.5179 21538TIP3 OH219236 5.776 6.908 21.842 0.2012 0.2783 0.0324 21538TIP3 H119237 5.700 6.889 21.786 -1.2743 -1.4390 2.4483 21538TIP3 H219238 5.780 7.003 21.844 -2.9070 0.5129 1.0113 21539TIP3 OH219239 4.858 0.693 0.565 -0.3578 -0.2980 -0.4210 21539TIP3 H119240 4.794 0.752 0.525 -0.2690 0.4794 0.5639 21539TIP3 H219241 4.894 0.743 0.638 0.0774 -1.3978 0.1278 21540TIP3 OH219242 0.820 0.981 1.016 -0.6996 0.2491 -0.5748 21540TIP3 H119243 0.844 0.889 1.002 1.3934 0.3512 1.7093 21540TIP3 H219244 0.741 0.977 1.070 0.0389 -0.2337 0.4875 21541TIP3 OH219245 5.576 3.824 2.454 -0.5468 -0.6334 -0.1564 21541TIP3 H119246 5.653 3.767 2.462 -1.5705 -2.3184 -1.3625 21541TIP3 H219247 5.503 3.763 2.440 -1.9022 0.9526 -0.3299 21542TIP3 OH219248 4.466 2.516 21.444 -0.0147 0.4101 -0.6185 21542TIP3 H119249 4.421 2.434 21.467 -0.5364 0.4086 -1.5792 21542TIP3 H219250 4.542 2.518 21.501 -0.6589 -0.1307 0.2946 21543TIP3 OH219251 7.913 6.177 22.268 -0.0827 0.3327 0.1610 21543TIP3 H119252 8.003 6.211 22.268 -0.1532 0.5473 1.0572 21543TIP3 H219253 7.858 6.255 22.265 -0.3254 0.2223 -3.6078 21544TIP3 OH219254 4.587 5.740 21.074 -0.2018 -0.6958 0.3875 21544TIP3 H119255 4.541 5.684 21.011 -1.4738 0.3245 0.3616 21544TIP3 H219256 4.675 5.749 21.039 -1.2014 0.8515 -1.9693 21545TIP3 OH219257 0.469 2.726 2.155 -0.1582 0.2536 0.1040 21545TIP3 H119258 0.398 2.732 2.090 -0.9480 0.0339 0.9279 21545TIP3 H219259 0.545 2.762 2.110 -0.0265 -2.1933 -1.8737 21546TIP3 OH219260 4.802 8.750 22.411 0.1309 0.2516 -0.2163 21546TIP3 H119261 4.863 8.816 22.443 -1.0241 1.2058 0.0900 21546TIP3 H219262 4.750 8.726 22.488 -0.2106 -0.1688 -0.5745 21547TIP3 OH219263 3.313 4.717 0.322 -0.5053 -0.1513 0.3156 21547TIP3 H119264 3.368 4.681 0.391 -0.4605 1.0248 0.9171 21547TIP3 H219265 3.224 4.716 0.359 -0.5642 -0.0289 0.1783 21548TIP3 OH219266 9.677 1.725 21.606 0.4548 -0.4275 -0.7583 21548TIP3 H119267 9.657 1.670 21.682 0.7514 0.0737 -0.3066 21548TIP3 H219268 9.761 1.765 21.629 -0.5952 1.6071 -0.2751 21549TIP3 OH219269 5.246 4.935 1.792 -0.0388 0.4017 -0.0036 21549TIP3 H119270 5.314 4.869 1.776 0.0362 0.9493 -2.2902 21549TIP3 H219271 5.164 4.888 1.777 0.0022 0.7015 -1.2524 21550TIP3 OH219272 6.269 4.505 0.534 0.4311 -0.5682 -0.2599 21550TIP3 H119273 6.316 4.587 0.518 -2.2433 0.9687 -0.7799 21550TIP3 H219274 6.245 4.509 0.627 -0.4486 -0.3290 -0.4926 21551TIP3 OH219275 10.462 9.600 19.824 -0.5944 0.5746 0.6813 21551TIP3 H119276 10.444 9.656 19.748 -1.2913 -0.1603 0.2806 21551TIP3 H219277 10.390 9.617 19.884 -2.5283 -1.9596 -0.6883 21552TIP3 OH219278 4.463 11.428 1.853 -0.2908 0.7234 -0.4591 21552TIP3 H119279 4.531 11.361 1.845 0.8681 1.7080 0.7363 21552TIP3 H219280 4.504 11.507 1.819 -1.0622 1.1960 -0.3073 21553TIP3 OH219281 1.023 2.968 0.395 -0.0096 -0.2145 0.2341 21553TIP3 H119282 0.988 2.977 0.306 1.0185 -0.9510 -0.2575 21553TIP3 H219283 1.096 2.907 0.386 0.7557 0.4930 1.4175 21554TIP3 OH219284 0.854 3.845 0.170 -0.4201 0.7597 -0.3292 21554TIP3 H119285 0.774 3.898 0.161 -0.1913 0.7866 -5.2164 21554TIP3 H219286 0.925 3.907 0.152 0.4155 -0.0056 0.2777 21555TIP3 OH219287 2.340 7.269 21.305 0.3245 0.2175 -0.5039 21555TIP3 H119288 2.289 7.209 21.250 0.8014 0.6820 -1.4869 21555TIP3 H219289 2.276 7.309 21.363 -0.3432 0.3227 -1.2875 21556TIP3 OH219290 4.335 2.622 19.106 -0.4634 0.0706 0.0390 21556TIP3 H119291 4.405 2.686 19.093 -1.3351 0.8041 -1.1978 21556TIP3 H219292 4.376 2.538 19.086 0.4762 0.3116 0.8806 21557TIP3 OH219293 7.776 1.410 0.201 -0.0846 -0.0055 0.9367 21557TIP3 H119294 7.794 1.410 0.107 -0.5823 1.3505 0.8158 21557TIP3 H219295 7.700 1.352 0.210 0.4968 -0.8320 0.6307 21558TIP3 OH219296 4.100 6.682 0.270 -0.3005 0.2382 -0.1695 21558TIP3 H119297 4.117 6.724 0.354 -0.5741 -0.1136 0.0649 21558TIP3 H219298 4.152 6.732 0.207 2.4366 -1.4221 0.6296 21559TIP3 OH219299 1.260 1.408 0.289 -0.1645 0.6830 -0.4963 21559TIP3 H119300 1.263 1.467 0.363 0.3194 0.6803 -0.5122 21559TIP3 H219301 1.275 1.464 0.213 0.1745 0.5602 -0.5211 21560TIP3 OH219302 4.072 4.390 1.586 -0.1321 0.1061 -0.0088 21560TIP3 H119303 3.997 4.364 1.533 1.0079 -1.9149 -0.7538 21560TIP3 H219304 4.057 4.349 1.671 -1.4993 2.5734 1.0315 21561TIP3 OH219305 7.941 1.551 22.043 0.6552 0.2900 0.7990 21561TIP3 H119306 7.966 1.467 22.082 -1.1936 -0.3973 0.6009 21561TIP3 H219307 7.932 1.610 22.117 1.6676 0.2533 0.9672 21562TIP3 OH219308 3.608 6.616 21.600 -0.7383 -0.7601 0.4035 21562TIP3 H119309 3.537 6.671 21.567 1.1551 1.0056 -0.9661 21562TIP3 H219310 3.637 6.566 21.523 2.2787 1.7756 -0.3141 21563TIP3 OH219311 5.876 3.351 2.128 0.2752 -0.1401 -0.6402 21563TIP3 H119312 5.823 3.360 2.207 -1.1712 -2.7458 -1.1872 21563TIP3 H219313 5.938 3.424 2.131 -2.6681 2.5332 0.5854 21564TIP3 OH219314 2.779 4.778 0.087 0.0435 0.2675 -0.4391 21564TIP3 H119315 2.740 4.863 0.067 0.9819 0.5951 -0.9168 21564TIP3 H219316 2.716 4.715 0.054 -1.2638 0.7422 1.0263 21565TIP3 OH219317 11.136 0.225 3.699 -0.1074 0.1573 -0.5533 21565TIP3 H119318 11.125 0.132 3.718 -2.4893 -0.3995 -3.7047 21565TIP3 H219319 11.210 0.228 3.639 0.8043 0.5306 0.5560 21566TIP3 OH219320 4.617 0.042 0.308 0.3165 0.0930 0.4418 21566TIP3 H119321 4.580 -0.030 0.258 -0.6265 0.7054 0.2426 21566TIP3 H219322 4.642 0.107 0.242 0.0777 0.4438 0.6910 21567TIP3 OH219323 8.801 11.377 0.670 -0.0111 -0.3565 0.0831 21567TIP3 H119324 8.791 11.282 0.663 0.5106 -0.4421 0.4086 21567TIP3 H219325 8.716 11.412 0.646 -0.1533 -0.9005 -0.2278 21568TIP3 OH219326 6.238 7.635 19.332 -0.0921 -0.0377 -0.4302 21568TIP3 H119327 6.238 7.587 19.415 0.8481 -1.2439 -1.1038 21568TIP3 H219328 6.149 7.626 19.299 0.0271 -1.1916 -0.4641 21569TIP3 OH219329 3.235 5.011 2.442 0.0472 0.1160 -0.2591 21569TIP3 H119330 3.246 4.961 2.361 -2.1799 0.3208 -0.7437 21569TIP3 H219331 3.164 5.072 2.423 -0.0237 0.6759 1.6291 21570TIP3 OH219332 7.100 8.959 0.417 0.0096 -0.2642 0.0954 21570TIP3 H119333 7.106 8.891 0.351 2.5796 -0.4381 0.4159 21570TIP3 H219334 7.042 9.025 0.379 0.9122 -0.6393 -2.0859 21571TIP3 OH219335 2.972 8.416 3.439 0.2445 0.0247 0.0228 21571TIP3 H119336 3.016 8.358 3.501 0.2834 -2.4593 -2.1535 21571TIP3 H219337 2.920 8.357 3.384 0.1558 2.0847 -2.2599 21572TIP3 OH219338 0.611 1.591 3.595 -0.2214 0.0289 -0.2422 21572TIP3 H119339 0.648 1.620 3.678 -0.0665 3.5522 -1.3462 21572TIP3 H219340 0.526 1.555 3.618 0.5543 -0.7533 1.5711 21573TIP3 OH219341 10.044 6.442 2.404 0.3614 -0.1230 -0.3116 21573TIP3 H119342 9.984 6.376 2.438 1.7049 -1.2720 -0.0301 21573TIP3 H219343 10.092 6.397 2.334 -0.7273 1.4913 -2.2166 21574TIP3 OH219344 6.769 7.390 2.694 0.3357 0.8079 0.0099 21574TIP3 H119345 6.782 7.295 2.692 -2.3416 0.3679 -0.9159 21574TIP3 H219346 6.818 7.420 2.771 -0.2837 -1.6132 1.4490 21575TIP3 OH219347 8.785 2.864 20.786 -0.2899 -0.0965 0.3027 21575TIP3 H119348 8.736 2.943 20.760 -0.1285 0.5238 1.7641 21575TIP3 H219349 8.746 2.794 20.734 -2.6223 0.3998 1.2211 21576TIP3 OH219350 4.246 5.691 2.558 -0.7124 0.1596 0.4990 21576TIP3 H119351 4.270 5.766 2.503 -2.3841 1.4166 1.3987 21576TIP3 H219352 4.309 5.693 2.629 -0.1728 0.1266 0.0312 21577TIP3 OH219353 0.974 9.281 20.272 -0.3518 0.2548 -0.2145 21577TIP3 H119354 1.011 9.213 20.216 -1.4315 -1.9001 1.5456 21577TIP3 H219355 0.896 9.312 20.225 1.2814 1.9332 -2.0267 21578TIP3 OH219356 5.694 6.824 3.073 -0.4214 0.1876 -0.0368 21578TIP3 H119357 5.789 6.832 3.067 -0.5527 0.4777 -2.8380 21578TIP3 H219358 5.662 6.914 3.073 -0.7075 0.1511 2.5116 21579TIP3 OH219359 9.622 3.209 0.604 -0.2426 0.1980 0.0321 21579TIP3 H119360 9.633 3.303 0.590 1.0005 -0.0074 -0.4897 21579TIP3 H219361 9.591 3.176 0.519 -1.7223 0.2594 0.5108 21580TIP3 OH219362 9.411 6.832 2.926 0.0369 0.4019 -0.6155 21580TIP3 H119363 9.479 6.766 2.937 1.0678 1.1764 -2.1422 21580TIP3 H219364 9.458 6.915 2.920 -0.9764 0.8959 -2.3146 21581TIP3 OH219365 10.850 0.427 2.925 -0.2730 0.0510 -0.6844 21581TIP3 H119366 10.759 0.439 2.950 -0.4775 -0.1156 -1.3265 21581TIP3 H219367 10.850 0.433 2.829 0.6583 1.8220 -0.6033 21582TIP3 OH219368 10.974 6.035 4.090 0.4382 0.4086 -0.0074 21582TIP3 H119369 10.966 5.943 4.062 1.7661 0.1129 0.4875 21582TIP3 H219370 10.900 6.049 4.148 -0.2773 -0.0858 -0.7794 21583TIP3 OH219371 7.976 2.847 3.309 0.2178 -1.1233 0.7604 21583TIP3 H119372 7.943 2.867 3.221 -0.3232 -4.3498 0.0975 21583TIP3 H219373 8.066 2.820 3.295 0.8364 0.3712 1.5690 21584TIP3 OH219374 10.066 5.410 3.834 0.6090 0.0154 -1.1068 21584TIP3 H119375 10.041 5.320 3.812 -0.4231 -0.2950 1.0791 21584TIP3 H219376 10.161 5.407 3.839 0.5329 -1.7094 1.4847 21585TIP3 OH219377 1.222 9.937 0.086 0.1561 0.3791 -0.0674 21585TIP3 H119378 1.212 10.010 0.147 -0.3965 0.3284 -0.0930 21585TIP3 H219379 1.132 9.912 0.062 0.3210 1.9942 -2.8211 21586TIP3 OH219380 1.531 4.315 19.770 0.5427 -0.6477 0.2898 21586TIP3 H119381 1.608 4.338 19.822 0.5709 0.1312 -0.0742 21586TIP3 H219382 1.559 4.240 19.718 1.2122 -0.1196 -0.1429 21587TIP3 OH219383 0.545 9.225 2.530 0.3711 0.5031 0.2429 21587TIP3 H119384 0.591 9.186 2.604 0.7648 0.3558 -0.0762 21587TIP3 H219385 0.508 9.150 2.483 1.0099 0.5169 -0.2946 21588TIP3 OH219386 2.425 8.331 20.518 -0.4433 0.0623 -0.0194 21588TIP3 H119387 2.510 8.324 20.561 -1.1883 1.3231 1.7921 21588TIP3 H219388 2.410 8.244 20.480 1.7330 -0.1087 -0.6250 21589TIP3 OH219389 8.372 3.590 2.444 0.1324 0.8206 -0.6852 21589TIP3 H119390 8.325 3.520 2.398 -2.5859 2.2863 -0.3343 21589TIP3 H219391 8.443 3.614 2.384 0.4071 -1.3791 -1.3388 21590TIP3 OH219392 2.394 6.197 1.373 0.2247 0.2297 0.4326 21590TIP3 H119393 2.430 6.112 1.397 -1.1226 0.0883 2.0915 21590TIP3 H219394 2.470 6.254 1.363 1.1055 -1.0185 -0.1751 21591TIP3 OH219395 3.682 1.324 2.481 -0.2913 0.2573 -0.2708 21591TIP3 H119396 3.675 1.341 2.387 -0.0096 1.2563 -0.1242 21591TIP3 H219397 3.706 1.409 2.519 0.3394 -0.3010 0.6136 21592TIP3 OH219398 5.573 10.753 2.721 -0.3346 0.2902 0.0755 21592TIP3 H119399 5.553 10.662 2.744 -0.2331 -1.0536 -4.3422 21592TIP3 H219400 5.667 10.754 2.704 -0.4333 1.1030 -0.4581 21593TIP3 OH219401 7.079 6.864 0.606 -0.2609 0.2152 -0.1259 21593TIP3 H119402 7.043 6.920 0.675 1.5034 1.3481 -0.0728 21593TIP3 H219403 7.041 6.898 0.525 -0.6738 0.2566 0.0824 21594TIP3 OH219404 5.437 3.420 21.289 -0.2103 -0.0245 0.0760 21594TIP3 H119405 5.369 3.353 21.297 -0.2104 0.0727 0.9836 21594TIP3 H219406 5.518 3.375 21.313 -0.5197 0.8395 3.2171 21595TIP3 OH219407 6.901 10.895 19.737 0.2403 0.2201 -0.3655 21595TIP3 H119408 6.814 10.857 19.747 -0.0584 0.9229 -0.2096 21595TIP3 H219409 6.952 10.857 19.808 -0.4234 1.1297 0.6260 21596TIP3 OH219410 3.392 11.555 21.503 -0.1096 0.0791 0.0076 21596TIP3 H119411 3.372 11.476 21.554 0.0974 0.1410 0.1880 21596TIP3 H219412 3.437 11.521 21.425 0.8771 0.0831 0.5584 21597TIP3 OH219413 6.085 9.747 2.658 -0.0858 -0.0579 -0.1805 21597TIP3 H119414 6.079 9.825 2.713 2.1226 -0.2905 0.4837 21597TIP3 H219415 6.109 9.677 2.718 1.2936 -0.5421 -1.2298 21598TIP3 OH219416 0.581 4.315 0.697 0.3127 0.4604 0.0011 21598TIP3 H119417 0.652 4.314 0.761 0.1418 0.0573 0.1890 21598TIP3 H219418 0.507 4.273 0.742 -0.0463 0.8786 -0.1888 21599TIP3 OH219419 1.002 3.639 19.158 -0.3423 0.5839 0.2750 21599TIP3 H119420 0.941 3.566 19.152 -0.9940 1.2270 -2.6681 21599TIP3 H219421 0.956 3.705 19.208 -1.2535 0.2949 -0.1629 21600TIP3 OH219422 2.383 1.818 1.571 0.4392 0.3905 -0.6505 21600TIP3 H119423 2.389 1.905 1.532 0.8130 0.8951 0.4779 21600TIP3 H219424 2.290 1.808 1.593 0.7569 1.6825 1.6751 21601TIP3 OH219425 2.717 10.118 20.169 0.0772 0.0871 0.1079 21601TIP3 H119426 2.713 10.111 20.264 -1.0374 1.1403 0.1610 21601TIP3 H219427 2.691 10.208 20.150 0.5794 -0.0124 -1.1832 21602TIP3 OH219428 5.762 8.628 20.705 -0.3166 0.1048 0.1861 21602TIP3 H119429 5.676 8.664 20.730 -0.8694 -1.5254 0.7508 21602TIP3 H219430 5.816 8.706 20.690 -1.8409 1.1814 -0.0449 21603TIP3 OH219431 0.458 8.410 21.864 -0.3240 -0.1480 -0.0466 21603TIP3 H119432 0.533 8.390 21.806 -0.1416 1.3715 -0.3649 21603TIP3 H219433 0.465 8.345 21.934 0.6906 -0.6944 -0.6212 21604TIP3 OH219434 2.975 10.297 22.505 -0.3212 0.2085 -0.8270 21604TIP3 H119435 3.042 10.315 22.439 0.6189 0.4210 0.1577 21604TIP3 H219436 3.024 10.276 22.584 -1.4195 0.8708 0.0631 21605TIP3 OH219437 11.115 4.130 19.457 0.4343 -0.1395 -0.0240 21605TIP3 H119438 11.099 4.063 19.524 -3.4166 -0.6597 -1.2281 21605TIP3 H219439 11.182 4.090 19.400 0.4347 -1.6432 0.9612 21606TIP3 OH219440 7.192 5.164 1.163 -0.2941 0.0215 0.5167 21606TIP3 H119441 7.261 5.105 1.195 -0.2282 -0.4676 -0.4991 21606TIP3 H219442 7.238 5.245 1.142 0.2178 -0.6751 -1.2596 21607TIP3 OH219443 2.849 7.543 0.565 0.3161 0.4281 -0.3275 21607TIP3 H119444 2.785 7.479 0.534 -1.1181 0.8785 1.5338 21607TIP3 H219445 2.872 7.515 0.654 0.3495 1.9683 0.1890 21608TIP3 OH219446 6.041 5.548 1.562 0.0126 0.7657 0.1770 21608TIP3 H119447 5.973 5.496 1.606 -1.1021 2.0286 0.0360 21608TIP3 H219448 6.079 5.602 1.632 0.5100 0.4285 0.1647 21609TIP3 OH219449 11.278 6.488 2.163 -0.1175 0.3591 0.2785 21609TIP3 H119450 11.342 6.467 2.231 -0.2523 1.4210 0.7580 21609TIP3 H219451 11.200 6.439 2.188 0.2156 -0.2211 0.1979 21610TIP3 OH219452 3.364 7.823 0.454 0.4843 -0.1297 -0.2794 21610TIP3 H119453 3.414 7.794 0.378 -1.0355 0.6318 -1.5960 21610TIP3 H219454 3.297 7.882 0.420 -1.5535 -1.3261 1.3645 21611TIP3 OH219455 8.152 11.183 19.977 -0.3801 -0.2735 -0.6719 21611TIP3 H119456 8.084 11.220 19.920 0.2200 -0.1171 -1.2987 21611TIP3 H219457 8.234 11.200 19.931 0.0964 -0.3906 0.1139 21612TIP3 OH219458 9.083 0.610 20.640 -0.2514 -0.7897 -0.8004 21612TIP3 H119459 9.003 0.647 20.603 0.3385 2.2146 0.6150 21612TIP3 H219460 9.142 0.599 20.564 -0.5354 1.1027 -1.3363 21613TIP3 OH219461 0.998 11.292 2.389 0.3878 0.1601 0.4001 21613TIP3 H119462 0.919 11.346 2.386 1.3106 1.5427 -0.1719 21613TIP3 H219463 1.009 11.260 2.299 0.1178 -0.5995 0.6279 21614TIP3 OH219464 5.002 1.030 3.779 0.3743 0.1475 0.3347 21614TIP3 H119465 4.988 1.093 3.708 1.6091 -0.1471 -0.2011 21614TIP3 H219466 5.049 1.079 3.846 0.8147 -0.0332 0.1660 21615TIP3 OH219467 1.063 4.024 2.580 0.1480 0.7071 0.3512 21615TIP3 H119468 1.032 4.099 2.529 0.0897 1.1195 0.9755 21615TIP3 H219469 1.118 3.975 2.520 1.1434 1.8792 0.2628 21616TIP3 OH219470 5.082 11.055 1.118 0.0940 -0.3411 -0.1741 21616TIP3 H119471 5.061 11.148 1.106 0.3257 -0.4346 -1.3251 21616TIP3 H219472 5.136 11.032 1.043 -2.5750 -2.2066 -1.7175 21617TIP3 OH219473 2.286 6.811 21.525 -0.0667 -0.0103 -0.3537 21617TIP3 H119474 2.276 6.899 21.562 1.1527 0.0752 -0.1671 21617TIP3 H219475 2.211 6.762 21.558 -0.5192 0.8429 -0.0951 21618TIP3 OH219476 2.683 10.686 21.929 0.1531 -0.1971 -0.5440 21618TIP3 H119477 2.626 10.625 21.974 2.9928 -2.9068 -0.3037 21618TIP3 H219478 2.698 10.757 21.991 -1.5714 -0.2558 -0.0281 21619TIP3 OH219479 8.808 2.525 1.276 0.0083 0.1678 0.4800 21619TIP3 H119480 8.785 2.469 1.350 -1.8765 0.7500 0.3948 21619TIP3 H219481 8.820 2.612 1.314 0.7838 0.1403 0.3214 21620TIP3 OH219482 3.009 7.122 22.146 -0.3984 0.4181 -0.2404 21620TIP3 H119483 2.943 7.191 22.145 -0.9328 -0.0825 -1.0170 21620TIP3 H219484 3.022 7.100 22.053 0.4508 0.1312 -0.0564 21621TIP3 OH219485 7.297 4.952 0.546 0.3198 0.3605 -0.1185 21621TIP3 H119486 7.269 5.031 0.500 -0.7590 -0.1883 -0.4435 21621TIP3 H219487 7.316 4.981 0.635 -2.2098 0.6834 0.4161 21622TIP3 OH219488 10.694 2.856 1.179 -0.0281 0.4109 -0.6217 21622TIP3 H119489 10.613 2.808 1.160 -0.9165 1.3264 0.6546 21622TIP3 H219490 10.740 2.861 1.095 -0.2219 -2.0187 -0.9439 21623TIP3 OH219491 0.610 0.945 18.171 -0.0204 0.1726 0.5807 21623TIP3 H119492 0.522 0.973 18.145 -0.0912 -0.0219 0.6126 21623TIP3 H219493 0.596 0.893 18.250 -0.0894 -1.5720 -0.5384 21624TIP3 OH219494 3.011 5.639 2.547 -0.3373 -0.2784 -0.2226 21624TIP3 H119495 2.925 5.635 2.589 -1.3300 1.7187 -1.8714 21624TIP3 H219496 3.070 5.599 2.610 -2.2431 -0.4359 1.5930 21625TIP3 OH219497 0.436 7.330 22.336 0.5337 0.6573 -0.1904 21625TIP3 H119498 0.449 7.319 22.431 0.5056 -2.2545 -0.4197 21625TIP3 H219499 0.520 7.363 22.304 1.1161 0.0768 0.6792 21626TIP3 OH219500 5.656 1.772 0.396 -0.1048 -0.8000 0.5306 21626TIP3 H119501 5.683 1.682 0.411 -1.4906 -1.4426 -0.6120 21626TIP3 H219502 5.735 1.824 0.410 0.6362 -2.1473 1.5106 21627TIP3 OH219503 6.244 8.121 3.106 0.2495 -0.7322 -0.4892 21627TIP3 H119504 6.262 8.123 3.012 1.7703 -0.6244 -0.2279 21627TIP3 H219505 6.216 8.032 3.124 1.9270 -1.3481 -0.7454 21628TIP3 OH219506 3.376 10.163 20.363 -0.4049 0.6236 0.0401 21628TIP3 H119507 3.464 10.167 20.401 -0.7746 0.1784 0.9571 21628TIP3 H219508 3.319 10.140 20.436 -1.0748 -0.6677 -0.8428 21629TIP3 OH219509 4.010 8.557 21.694 -0.1239 -0.0706 -0.1528 21629TIP3 H119510 4.090 8.610 21.694 -0.7002 0.8660 -1.8039 21629TIP3 H219511 3.939 8.620 21.685 -0.9992 -0.9688 0.2533 21630TIP3 OH219512 1.523 8.594 20.409 -0.0039 -0.1194 0.1951 21630TIP3 H119513 1.578 8.523 20.376 2.0296 0.8002 1.4167 21630TIP3 H219514 1.434 8.566 20.389 0.7287 -2.8438 0.2698 21631TIP3 OH219515 4.343 4.889 20.345 0.0845 -0.2454 -0.1735 21631TIP3 H119516 4.344 4.794 20.353 -0.9322 -0.3137 -0.7018 21631TIP3 H219517 4.260 4.909 20.301 0.0238 0.9258 0.4310 21632TIP3 OH219518 7.203 5.846 20.131 0.4339 0.0366 -0.2763 21632TIP3 H119519 7.235 5.936 20.133 3.7474 -1.0135 1.2420 21632TIP3 H219520 7.172 5.834 20.041 -2.4259 3.2630 0.0700 21633TIP3 OH219521 5.159 7.983 0.929 -0.4289 -0.5424 0.5266 21633TIP3 H119522 5.157 8.022 1.017 0.7695 1.1350 -0.1272 21633TIP3 H219523 5.086 7.921 0.929 0.4510 -1.7565 3.2013 21634TIP3 OH219524 5.022 2.345 22.266 0.5991 -0.5007 -0.2826 21634TIP3 H119525 5.063 2.292 22.198 -0.7655 -0.6340 -1.0183 21634TIP3 H219526 4.928 2.329 22.257 0.3598 -0.4053 1.5270 21635TIP3 OH219527 9.097 6.459 0.697 -0.1545 -0.1883 0.2738 21635TIP3 H119528 9.097 6.553 0.713 1.0064 0.0634 -0.9741 21635TIP3 H219529 9.137 6.449 0.610 -2.6615 -1.6498 -0.8449 21636TIP3 OH219530 6.967 1.748 22.253 0.3379 -0.1558 -0.1666 21636TIP3 H119531 6.931 1.733 22.340 -0.2756 2.1742 0.0492 21636TIP3 H219532 7.060 1.768 22.268 -0.0842 1.7247 0.1675 21637TIP3 OH219533 4.506 0.225 1.631 0.2454 -0.3285 0.6088 21637TIP3 H119534 4.440 0.285 1.665 -0.5363 -0.5938 -0.3925 21637TIP3 H219535 4.538 0.178 1.708 0.0148 0.5274 1.2399 21638TIP3 OH219536 4.100 7.793 2.847 -0.5694 -0.3769 0.5281 21638TIP3 H119537 4.016 7.840 2.844 0.9193 2.4452 -1.2531 21638TIP3 H219538 4.138 7.817 2.931 -0.9923 -0.5761 0.7756 21639TIP3 OH219539 0.820 5.322 2.699 -0.3785 -0.2015 -0.5540 21639TIP3 H119540 0.847 5.282 2.781 1.4296 0.3178 -0.8483 21639TIP3 H219541 0.785 5.249 2.647 -1.4554 -0.5439 0.6121 21640TIP3 OH219542 9.373 2.353 0.468 -0.3389 -0.5292 0.1276 21640TIP3 H119543 9.399 2.435 0.427 -0.1560 -0.5550 0.1895 21640TIP3 H219544 9.390 2.366 0.562 -2.5273 0.2172 0.4692 21641TIP3 OH219545 11.110 5.891 2.496 0.2167 -0.5993 -0.2057 21641TIP3 H119546 11.147 5.972 2.531 -0.7298 -0.3639 0.2993 21641TIP3 H219547 11.047 5.864 2.562 -0.3103 -1.1215 -0.9129 21642TIP3 OH219548 9.086 4.066 19.722 -0.9447 -0.2157 0.0385 21642TIP3 H119549 9.134 4.004 19.667 -1.5641 0.8344 -1.7785 21642TIP3 H219550 8.998 4.069 19.684 -1.0922 1.3278 0.4315 21643TIP3 OH219551 7.976 4.281 22.025 -0.0062 -0.6338 0.2961 21643TIP3 H119552 8.001 4.237 21.943 -0.6801 -0.4290 -0.0308 21643TIP3 H219553 7.951 4.369 21.998 -1.3737 -0.9186 0.5363 21644TIP3 OH219554 10.387 6.605 3.798 0.5068 0.8391 0.0433 21644TIP3 H119555 10.383 6.585 3.891 0.8715 1.1438 0.1289 21644TIP3 H219556 10.406 6.699 3.795 0.9252 0.7472 -0.3339 21645TIP3 OH219557 2.891 4.906 22.316 0.2020 -0.1183 0.1998 21645TIP3 H119558 2.949 4.839 22.352 -0.4410 -1.0082 -0.3472 21645TIP3 H219559 2.809 4.895 22.364 -0.2244 -0.4035 -0.5694 21646TIP3 OH219560 11.346 9.160 18.672 0.1792 0.0993 0.3560 21646TIP3 H119561 11.321 9.229 18.610 -0.6727 0.8408 1.4670 21646TIP3 H219562 11.375 9.087 18.617 -0.7411 0.6453 -0.9063 21647TIP3 OH219563 6.327 5.287 2.594 -0.0734 -0.3451 -0.3977 21647TIP3 H119564 6.236 5.309 2.613 -0.0890 -0.5787 -0.1883 21647TIP3 H219565 6.351 5.344 2.522 -0.1509 0.2539 0.0413 21648TIP3 OH219566 6.970 0.494 19.174 0.3511 0.1521 0.2817 21648TIP3 H119567 6.926 0.546 19.107 0.6380 0.4144 0.2926 21648TIP3 H219568 6.901 0.439 19.212 0.2753 -0.3604 -0.5681 21649TIP3 OH219569 9.803 1.841 21.077 -0.0516 0.0700 0.0941 21649TIP3 H119570 9.805 1.756 21.122 0.3433 2.1519 4.5148 21649TIP3 H219571 9.870 1.893 21.121 -0.9226 3.0260 -1.7850 21650TIP3 OH219572 7.057 5.127 0.539 -0.3390 0.0499 -0.7562 21650TIP3 H119573 6.966 5.114 0.510 -0.0955 -2.2464 -0.7308 21650TIP3 H219574 7.108 5.128 0.458 -0.1714 -1.3097 -0.7025 21651TIP3 OH219575 7.405 4.534 0.233 -0.3603 0.0954 -0.3409 21651TIP3 H119576 7.444 4.502 0.153 0.8270 3.1744 -1.1545 21651TIP3 H219577 7.460 4.609 0.258 -2.8941 1.5931 1.1888 21652TIP3 OH219578 6.710 9.539 21.149 -0.2510 -0.3473 -0.0145 21652TIP3 H119579 6.778 9.573 21.207 0.8545 -1.7803 -0.4097 21652TIP3 H219580 6.720 9.589 21.068 0.2508 -0.4634 -0.0247 21653TIP3 OH219581 3.291 6.348 22.541 0.9373 0.1641 -0.0355 21653TIP3 H119582 3.365 6.331 22.482 -0.4396 0.1050 -1.8140 21653TIP3 H219583 3.214 6.328 22.489 -0.3413 -0.6305 2.0657 21654TIP3 OH219584 6.674 7.739 2.475 -0.5064 -0.2354 -0.1807 21654TIP3 H119585 6.608 7.686 2.520 -0.2566 -0.2529 0.1799 21654TIP3 H219586 6.672 7.709 2.384 -0.8378 -0.3911 -0.1219 21655TIP3 OH219587 9.671 4.575 0.815 0.1486 -0.2270 -0.3654 21655TIP3 H119588 9.582 4.544 0.828 -0.6738 1.1884 -2.2058 21655TIP3 H219589 9.669 4.666 0.845 0.9738 -0.1865 -0.4137 21656TIP3 OH219590 9.404 11.424 19.863 0.3368 0.0955 0.3211 21656TIP3 H119591 9.347 11.352 19.835 0.4545 -0.5026 1.5769 21656TIP3 H219592 9.490 11.400 19.830 0.3151 -0.1783 0.4579 21657TIP3 OH219593 0.119 10.023 20.093 -0.0866 -0.2568 0.0660 21657TIP3 H119594 0.082 10.071 20.166 0.0574 -0.8737 0.5561 21657TIP3 H219595 0.187 10.081 20.057 -1.8978 1.1522 -1.2409 21658TIP3 OH219596 2.107 7.471 2.429 0.4593 -0.6191 0.2250 21658TIP3 H119597 2.158 7.479 2.347 0.7043 -0.2486 0.4066 21658TIP3 H219598 2.089 7.562 2.454 0.4630 -0.7279 0.6301 21659TIP3 OH219599 8.141 4.338 2.056 -0.3343 -0.5516 -0.2411 21659TIP3 H119600 8.217 4.285 2.082 -0.2671 -0.6446 -0.6139 21659TIP3 H219601 8.089 4.346 2.136 -0.4905 -1.4203 -0.2412 21660TIP3 OH219602 0.566 4.475 19.065 0.5427 0.0785 0.1544 21660TIP3 H119603 0.644 4.420 19.062 0.9643 0.5268 1.7813 21660TIP3 H219604 0.594 4.554 19.111 -0.4698 0.9557 -0.6931 21661TIP3 OH219605 11.032 9.904 1.261 0.3016 -0.1523 0.0961 21661TIP3 H119606 10.995 9.972 1.205 0.6241 0.5379 0.7027 21661TIP3 H219607 11.114 9.878 1.218 0.0424 -0.3644 -0.2794 21662TIP3 OH219608 10.436 10.488 21.499 -0.0071 -0.5969 -0.4238 21662TIP3 H119609 10.344 10.505 21.480 0.4069 1.1808 -0.9358 21662TIP3 H219610 10.437 10.396 21.528 -1.7024 -1.1335 -1.8935 21663TIP3 OH219611 10.434 6.237 0.581 0.0182 -0.6260 -0.2079 21663TIP3 H119612 10.400 6.162 0.629 -0.9408 -1.0737 -1.5101 21663TIP3 H219613 10.365 6.303 0.587 0.2651 -0.3642 -0.2315 21664TIP3 OH219614 2.851 7.776 19.843 0.6495 0.2372 -0.4585 21664TIP3 H119615 2.777 7.837 19.847 1.0774 0.7877 -0.7769 21664TIP3 H219616 2.882 7.781 19.753 -0.3085 -1.6934 -0.9548 21665TIP3 OH219617 9.107 8.497 19.398 -0.1724 -0.4394 -0.0083 21665TIP3 H119618 9.130 8.528 19.486 -0.9651 -0.6286 0.2799 21665TIP3 H219619 9.183 8.518 19.344 1.2649 -2.3184 1.1861 21666TIP3 OH219620 6.400 6.266 19.437 0.5475 0.0179 0.2889 21666TIP3 H119621 6.402 6.285 19.343 1.4946 1.1992 0.5222 21666TIP3 H219622 6.423 6.173 19.443 0.1156 -0.1635 -0.6565 21667TIP3 OH219623 1.271 3.272 20.474 0.0513 0.2259 0.2488 21667TIP3 H119624 1.311 3.289 20.560 1.0236 -2.4394 0.4279 21667TIP3 H219625 1.344 3.243 20.419 -1.1160 -1.9175 -0.2829 21668TIP3 OH219626 4.126 6.072 3.915 0.1804 0.4670 0.4226 21668TIP3 H119627 4.155 5.982 3.901 1.0318 0.8087 -0.0662 21668TIP3 H219628 4.204 6.118 3.945 -0.7470 0.5672 2.8874 21669TIP3 OH219629 3.626 5.929 0.288 -0.8660 -0.0747 -0.2489 21669TIP3 H119630 3.551 5.987 0.298 -0.9832 0.1035 -1.8344 21669TIP3 H219631 3.593 5.856 0.236 -0.3281 -0.8040 0.4078 21670TIP3 OH219632 5.601 11.543 2.273 -0.6433 0.6444 0.4785 21670TIP3 H119633 5.645 11.527 2.189 -1.0397 0.4960 0.2998 21670TIP3 H219634 5.673 11.559 2.334 -0.3791 1.7893 -0.0993 21671TIP3 OH219635 8.170 1.106 2.748 -0.2529 0.1557 0.3463 21671TIP3 H119636 8.170 1.194 2.710 -1.0936 0.2488 0.5392 21671TIP3 H219637 8.098 1.060 2.704 1.7715 -1.3065 -1.6342 21672TIP3 OH219638 3.956 5.268 0.583 -0.5213 0.0236 -0.2383 21672TIP3 H119639 3.883 5.326 0.561 -1.1527 -0.8967 -0.6508 21672TIP3 H219640 3.925 5.181 0.560 0.4006 -0.4898 0.3878 21673TIP3 OH219641 4.657 2.624 0.215 -0.4999 -0.4236 0.1660 21673TIP3 H119642 4.717 2.592 0.283 2.1124 1.5733 -1.0314 21673TIP3 H219643 4.599 2.685 0.261 2.2561 2.1558 0.5478 21674TIP3 OH219644 7.484 10.240 1.453 -0.1241 -0.2277 0.3578 21674TIP3 H119645 7.396 10.277 1.466 0.5552 0.7013 2.7579 21674TIP3 H219646 7.527 10.251 1.537 1.7772 -2.1910 -0.2891 21675TIP3 OH219647 4.465 6.620 2.603 -0.0583 -0.3252 -0.0021 21675TIP3 H119648 4.520 6.591 2.531 0.6113 1.2650 -0.1754 21675TIP3 H219649 4.426 6.702 2.571 -1.1989 -0.5480 0.7594 21676TIP3 OH219650 6.393 9.684 -0.014 0.3382 0.2773 -0.2009 21676TIP3 H119651 6.431 9.676 0.074 -2.4296 1.2068 1.1961 21676TIP3 H219652 6.426 9.767 -0.047 0.1996 0.6845 0.6481 21677TIP3 OH219653 1.463 10.610 0.382 0.5813 -0.0953 -0.2822 21677TIP3 H119654 1.470 10.515 0.370 0.5725 -0.2106 0.5973 21677TIP3 H219655 1.544 10.634 0.428 0.7792 0.3891 -0.8785 21678TIP3 OH219656 6.362 10.270 1.315 -0.0195 -0.1552 0.7147 21678TIP3 H119657 6.383 10.355 1.351 1.4134 0.7671 -2.0085 21678TIP3 H219658 6.443 10.219 1.322 -0.2378 -0.5494 0.4625 21679TIP3 OH219659 2.904 2.526 0.811 -0.1508 -0.3794 0.5263 21679TIP3 H119660 2.850 2.544 0.734 1.0201 -0.8722 -0.4468 21679TIP3 H219661 2.937 2.437 0.797 -0.1077 -0.5710 1.7269 21680TIP3 OH219662 7.443 3.519 20.234 0.5010 0.1288 -0.6427 21680TIP3 H119663 7.432 3.580 20.161 -0.3501 1.8700 0.8489 21680TIP3 H219664 7.368 3.460 20.227 1.0695 -0.4870 -1.8284 21681TIP3 OH219665 4.841 7.291 0.220 -0.0909 0.1143 -0.0460 21681TIP3 H119666 4.855 7.249 0.135 -1.0263 1.2389 -0.7768 21681TIP3 H219667 4.764 7.247 0.256 -1.1138 1.2082 -0.8432 21682TIP3 OH219668 4.580 5.463 0.534 -0.5006 0.2002 -0.5516 21682TIP3 H119669 4.529 5.430 0.608 0.8621 -1.1376 -0.1658 21682TIP3 H219670 4.575 5.395 0.468 -0.5267 0.7597 -1.1377 21683TIP3 OH219671 10.300 8.189 20.943 -0.3021 -0.3075 0.6831 21683TIP3 H119672 10.301 8.094 20.953 3.1024 -0.3422 1.1036 21683TIP3 H219673 10.346 8.205 20.861 -1.4479 1.0271 0.2482 21684TIP3 OH219674 0.658 9.327 19.662 -0.2147 -0.3759 -0.4242 21684TIP3 H119675 0.613 9.353 19.742 -0.3955 -0.0969 -0.6192 21684TIP3 H219676 0.751 9.337 19.683 -0.2805 0.9177 -0.6553 21685TIP3 OH219677 10.170 8.517 3.271 0.5975 -0.4616 -0.3577 21685TIP3 H119678 10.138 8.476 3.352 0.6211 1.9513 0.9493 21685TIP3 H219679 10.265 8.524 3.283 0.6379 -0.3242 -0.7376 21686TIP3 OH219680 10.688 4.922 3.313 -0.2397 0.5540 0.6184 21686TIP3 H119681 10.783 4.929 3.319 -0.3745 2.5496 1.1399 21686TIP3 H219682 10.670 4.915 3.219 0.4142 0.1265 0.5193 21687TIP3 OH219683 0.928 10.026 0.172 -0.1359 -0.2272 0.3903 21687TIP3 H119684 0.913 9.945 0.124 0.8922 -0.1261 -0.1158 21687TIP3 H219685 1.019 10.023 0.199 0.3489 1.3932 -0.8807 21688TIP3 OH219686 11.181 9.173 20.744 0.2316 0.0843 -0.4465 21688TIP3 H119687 11.274 9.167 20.765 0.1882 -0.6523 -0.4449 21688TIP3 H219688 11.179 9.211 20.656 0.4746 1.4577 0.1245 21689TIP3 OH219689 10.158 5.403 19.335 -0.4344 0.7897 0.2548 21689TIP3 H119690 10.211 5.445 19.267 -0.4906 -0.5514 -0.6454 21689TIP3 H219691 10.148 5.312 19.306 -3.0505 0.9189 0.5170 21690TIP3 OH219692 1.019 1.740 3.239 0.0570 -0.1532 -0.3156 21690TIP3 H119693 1.029 1.649 3.267 1.3899 -0.0458 -0.3585 21690TIP3 H219694 1.078 1.748 3.163 1.1585 1.1218 0.6354 21691TIP3 OH219695 5.434 3.615 2.368 0.2243 -0.1564 -0.7373 21691TIP3 H119696 5.410 3.566 2.290 0.1118 0.2856 -0.9836 21691TIP3 H219697 5.417 3.556 2.441 0.7674 -0.7365 -1.0755 21692TIP3 OH219698 3.363 10.946 19.948 0.1164 -1.1238 -0.5644 21692TIP3 H119699 3.275 10.935 19.912 0.3165 0.6482 -1.7242 21692TIP3 H219700 3.366 11.038 19.975 1.8149 -0.9949 -1.1043 21693TIP3 OH219701 1.716 8.347 0.441 0.3234 -0.1347 -0.1345 21693TIP3 H119702 1.741 8.383 0.355 -2.7468 0.1057 -1.0516 21693TIP3 H219703 1.663 8.417 0.481 0.0466 -1.0131 1.0809 21694TIP3 OH219704 5.069 5.102 1.151 0.0496 -0.3608 -0.3561 21694TIP3 H119705 5.031 5.032 1.204 -0.9095 0.5157 0.1520 21694TIP3 H219706 5.162 5.079 1.144 0.5864 0.2194 3.0358 21695TIP3 OH219707 4.503 1.239 1.841 -0.6616 -0.0212 0.1472 21695TIP3 H119708 4.592 1.250 1.876 0.0705 -3.0276 -0.5068 21695TIP3 H219709 4.447 1.239 1.919 0.0558 0.5341 0.6820 21696TIP3 OH219710 9.500 8.869 0.012 0.4927 0.2215 -0.2184 21696TIP3 H119711 9.573 8.922 0.044 -1.6115 2.4003 1.2875 21696TIP3 H219712 9.542 8.804 -0.044 3.9851 -0.7136 2.9906 21697TIP3 OH219713 8.244 6.796 3.295 -0.3246 0.4355 -0.9969 21697TIP3 H119714 8.216 6.798 3.387 1.2410 -0.2487 -0.4746 21697TIP3 H219715 8.243 6.888 3.269 0.1495 0.7601 0.0364 21698TIP3 OH219716 7.745 4.151 21.026 -0.4406 -0.4306 0.0495 21698TIP3 H119717 7.691 4.225 21.054 0.6363 0.5384 -0.3380 21698TIP3 H219718 7.690 4.104 20.963 -0.4112 1.2950 -1.3694 21699TIP3 OH219719 8.603 6.787 19.286 -0.1305 -0.8063 -0.0067 21699TIP3 H119720 8.647 6.840 19.220 0.4340 0.6551 1.4792 21699TIP3 H219721 8.651 6.704 19.287 0.3354 -0.5571 -0.8529 21700TIP3 OH219722 9.816 1.330 20.663 0.1495 -0.0345 -0.3954 21700TIP3 H119723 9.724 1.325 20.638 0.3562 0.3435 -1.2645 21700TIP3 H219724 9.815 1.344 20.757 -0.7078 1.4775 -0.6052 21701TIP3 OH219725 3.948 6.855 2.110 0.0350 -0.1774 0.0570 21701TIP3 H119726 3.918 6.847 2.201 -0.5440 1.4071 0.0396 21701TIP3 H219727 4.009 6.929 2.112 -1.1478 0.8661 -1.1018 21702TIP3 OH219728 2.187 9.168 21.883 -0.5913 -0.6028 -0.1603 21702TIP3 H119729 2.136 9.093 21.914 1.1285 -1.2695 1.1844 21702TIP3 H219730 2.163 9.239 21.943 -0.1151 -0.8578 0.3374 21703TIP3 OH219731 0.229 10.841 18.989 0.1727 -1.1058 0.1230 21703TIP3 H119732 0.308 10.883 18.954 -0.9292 1.5835 0.5790 21703TIP3 H219733 0.244 10.837 19.083 -0.6297 0.5231 0.3608 21704TIP3 OH219734 0.865 2.570 19.596 -0.0483 0.3035 0.0690 21704TIP3 H119735 0.818 2.544 19.675 -1.0079 0.9363 -0.2757 21704TIP3 H219736 0.859 2.493 19.539 -2.1214 0.8881 -0.6020 21705TIP3 OH219737 3.190 1.141 21.863 0.0606 -0.3238 -0.3013 21705TIP3 H119738 3.181 1.235 21.845 -2.0842 0.0386 2.1213 21705TIP3 H219739 3.111 1.102 21.825 -0.2162 -0.7801 0.7182 21706TIP3 OH219740 0.780 0.811 19.367 -0.5141 0.2717 -1.0370 21706TIP3 H119741 0.748 0.794 19.456 -0.2001 2.2260 -0.5070 21706TIP3 H219742 0.799 0.724 19.332 0.5692 -0.4972 1.2516 21707TIP3 OH219743 1.729 9.342 1.240 -0.0462 -0.3227 -0.6042 21707TIP3 H119744 1.722 9.432 1.210 -0.9257 0.2602 1.1842 21707TIP3 H219745 1.823 9.325 1.246 0.3327 1.9274 2.8387 21708TIP3 OH219746 6.579 6.610 0.717 0.8662 0.0705 -0.3256 21708TIP3 H119747 6.536 6.638 0.798 -1.5421 1.0989 -1.8354 21708TIP3 H219748 6.530 6.654 0.647 2.1334 -1.6135 -2.4235 21709TIP3 OH219749 1.261 2.262 20.695 0.1775 0.1609 -0.2813 21709TIP3 H119750 1.309 2.229 20.771 -1.7605 -0.9779 0.5139 21709TIP3 H219751 1.170 2.261 20.722 -0.5020 0.3660 -2.4056 21710TIP3 OH219752 1.269 8.147 22.013 0.5287 -0.4731 -0.1150 21710TIP3 H119753 1.362 8.129 22.022 0.4364 -0.0088 2.8466 21710TIP3 H219754 1.257 8.167 21.921 3.8478 2.0039 -0.1821 21711TIP3 OH219755 5.285 1.181 2.651 -0.3341 -0.1835 0.1218 21711TIP3 H119756 5.259 1.272 2.637 -0.8739 -0.3096 0.3149 21711TIP3 H219757 5.325 1.155 2.567 -0.0181 0.2804 0.1237 21712TIP3 OH219758 7.592 9.210 2.440 -0.1836 0.4599 -0.0081 21712TIP3 H119759 7.586 9.241 2.531 -1.4790 -1.9297 0.7842 21712TIP3 H219760 7.529 9.264 2.393 0.2223 1.4700 0.5570 21713TIP3 OH219761 0.700 10.838 21.645 -0.1382 -0.3036 -0.0562 21713TIP3 H119762 0.684 10.839 21.550 -0.5849 1.2697 -0.0029 21713TIP3 H219763 0.616 10.814 21.683 0.1243 -1.2490 -0.0581 21714TIP3 OH219764 9.422 10.647 1.361 -0.5137 -0.0455 0.4940 21714TIP3 H119765 9.390 10.617 1.446 2.1800 -0.5126 1.4323 21714TIP3 H219766 9.493 10.587 1.340 0.5754 1.6299 -0.8323 21715TIP3 OH219767 0.280 2.639 0.990 -0.1099 0.2242 -0.0933 21715TIP3 H119768 0.357 2.619 1.043 0.7469 1.9387 -0.5965 21715TIP3 H219769 0.279 2.735 0.986 -0.7735 0.1766 -2.2432 21716TIP3 OH219770 3.486 5.763 22.504 -0.4474 0.0327 -0.5429 21716TIP3 H119771 3.432 5.804 22.435 -0.6808 -0.4630 -0.6570 21716TIP3 H219772 3.564 5.818 22.508 -0.6010 0.2906 -0.9409 21717TIP3 OH219773 10.843 4.970 0.676 -0.0099 0.8193 -0.4064 21717TIP3 H119774 10.785 4.898 0.651 -0.6524 0.9979 0.5240 21717TIP3 H219775 10.930 4.931 0.679 -0.0323 0.5747 -1.9611 21718TIP3 OH219776 6.042 10.098 19.633 -0.4262 0.1387 -0.0107 21718TIP3 H119777 6.055 10.178 19.582 0.5671 0.1742 0.2772 21718TIP3 H219778 5.975 10.049 19.585 -1.6744 1.5271 0.2803 21719TIP3 OH219779 8.598 1.917 0.703 0.1493 -0.2239 -0.0430 21719TIP3 H119780 8.603 1.950 0.793 2.3841 -0.2020 -0.1000 21719TIP3 H219781 8.600 1.996 0.649 -1.0969 -0.2409 -0.1246 21720TIP3 OH219782 7.292 10.912 20.340 1.0925 0.1133 0.5362 21720TIP3 H119783 7.224 10.883 20.401 -0.0569 0.5787 -0.4921 21720TIP3 H219784 7.360 10.844 20.346 0.3361 -0.6096 1.2290 21721TIP3 OH219785 10.257 7.739 1.177 -0.3834 -0.3525 -0.3823 21721TIP3 H119786 10.282 7.790 1.100 0.5304 -1.5220 -0.8939 21721TIP3 H219787 10.341 7.710 1.214 -0.7928 -3.9665 -1.8417 21722TIP3 OH219788 11.234 10.699 22.117 -0.2040 0.3954 0.4252 21722TIP3 H119789 11.308 10.640 22.100 -0.0012 0.2593 1.6562 21722TIP3 H219790 11.197 10.668 22.200 -1.8248 0.3001 -0.2955 21723TIP3 OH219791 5.792 6.114 2.071 0.2198 0.0392 0.2668 21723TIP3 H119792 5.879 6.154 2.083 -0.7209 2.2791 0.1055 21723TIP3 H219793 5.755 6.110 2.159 -0.2565 0.9779 0.1274 21724TIP3 OH219794 7.175 9.987 0.724 -0.5442 -0.2820 0.0100 21724TIP3 H119795 7.133 9.904 0.747 0.3150 -0.8674 -0.4892 21724TIP3 H219796 7.157 9.997 0.630 -0.4003 -0.0471 0.0081 21725TIP3 OH219797 6.781 1.635 2.400 0.1459 -0.0132 0.0213 21725TIP3 H119798 6.772 1.699 2.471 1.3005 -1.4936 1.5851 21725TIP3 H219799 6.705 1.579 2.408 1.1911 -1.3282 1.3860 21726TIP3 OH219800 11.537 4.851 1.164 -0.5919 0.1460 -0.4187 21726TIP3 H119801 11.549 4.850 1.069 -0.0511 0.3156 -0.3549 21726TIP3 H219802 11.613 4.803 1.199 1.4269 3.4729 0.1396 21727TIP3 OH219803 7.647 5.925 17.711 -0.1867 -0.3827 -0.4438 21727TIP3 H119804 7.576 5.862 17.723 -0.0378 -0.1866 2.1305 21727TIP3 H219805 7.726 5.877 17.737 0.0278 0.5678 0.7777 21728TIP3 OH219806 3.768 6.429 3.173 0.3299 0.1662 0.1540 21728TIP3 H119807 3.833 6.392 3.232 2.4614 1.8216 -1.0085 21728TIP3 H219808 3.754 6.518 3.206 -0.6351 0.1578 -0.1895 21729TIP3 OH219809 0.417 8.070 3.326 0.1494 0.1682 -0.0542 21729TIP3 H119810 0.417 8.020 3.407 -1.2003 0.8434 0.3850 21729TIP3 H219811 0.500 8.118 3.327 0.3254 -0.1464 0.7261 21730TIP3 OH219812 0.916 1.709 22.467 0.6760 -0.2497 -0.2192 21730TIP3 H119813 0.841 1.674 22.516 1.9144 -2.9178 -0.0748 21730TIP3 H219814 0.895 1.691 22.375 0.6494 0.0274 -0.2672 21731TIP3 OH219815 6.122 9.104 1.650 0.0274 0.2876 0.4180 21731TIP3 H119816 6.141 9.197 1.633 1.7262 -0.1192 -0.0876 21731TIP3 H219817 6.161 9.088 1.736 -2.9969 0.7647 2.0036 21732TIP3 OH219818 9.684 6.718 2.575 0.0636 -0.5415 0.2408 21732TIP3 H119819 9.662 6.807 2.548 -1.2323 -1.1000 -0.6607 21732TIP3 H219820 9.768 6.726 2.620 1.3736 0.7709 -2.2319 21733TIP3 OH219821 3.024 2.139 0.672 0.1391 -0.0535 0.2979 21733TIP3 H119822 3.001 2.177 0.587 2.6796 1.0579 0.0260 21733TIP3 H219823 2.961 2.177 0.733 -0.6616 0.4426 -0.8026 21734TIP3 OH219824 4.920 4.951 2.810 -0.4185 -0.1760 -0.2922 21734TIP3 H119825 4.961 4.912 2.733 0.7489 0.5975 -0.0977 21734TIP3 H219826 4.851 5.007 2.774 -0.2318 -0.2346 -0.7551 21735TIP3 OH219827 6.859 2.053 1.052 -0.4377 0.2922 0.0829 21735TIP3 H119828 6.861 2.029 0.959 2.1756 0.7215 -0.0393 21735TIP3 H219829 6.865 2.149 1.052 -2.5544 0.4740 0.7153 21736TIP3 OH219830 1.824 2.862 3.067 0.5635 -0.0755 -0.4211 21736TIP3 H119831 1.888 2.858 3.139 0.2028 1.5027 0.0327 21736TIP3 H219832 1.875 2.896 2.994 0.6022 -0.3240 -0.5099 21737TIP3 OH219833 7.584 6.300 21.180 0.1490 0.0516 -0.2871 21737TIP3 H119834 7.504 6.322 21.131 -1.1417 -1.0112 1.2612 21737TIP3 H219835 7.576 6.349 21.262 0.1296 -1.5418 0.6860 21738TIP3 OH219836 3.357 2.181 21.981 -0.3863 -0.3828 0.3118 21738TIP3 H119837 3.386 2.140 22.062 -0.4920 -1.1604 -0.0356 21738TIP3 H219838 3.378 2.117 21.913 0.4831 0.6038 -0.3883 21739TIP3 OH219839 8.191 10.918 20.163 -0.3218 0.0694 0.1187 21739TIP3 H119840 8.253 10.863 20.212 0.0584 -1.0938 -1.6070 21739TIP3 H219841 8.243 10.994 20.135 0.3247 -0.8192 -1.1774 21740TIP3 OH219842 11.132 5.836 0.619 0.3103 0.0174 0.5520 21740TIP3 H119843 11.221 5.820 0.651 0.1632 -1.3139 0.3296 21740TIP3 H219844 11.140 5.918 0.570 1.7934 -0.8713 -0.8187 21741TIP3 OH219845 6.389 6.431 4.498 0.1424 -0.2624 -0.0284 21741TIP3 H119846 6.317 6.368 4.493 1.3683 -1.9263 1.8976 21741TIP3 H219847 6.458 6.393 4.444 0.1752 0.4688 -0.5038 21742TIP3 OH219848 9.104 6.813 21.679 0.4260 0.5115 -0.3406 21742TIP3 H119849 9.123 6.805 21.772 1.0071 -1.1365 -0.5711 21742TIP3 H219850 9.032 6.751 21.664 0.7040 0.3618 -1.0844 21743TIP3 OH219851 6.502 11.201 19.450 -0.2327 -0.0442 -0.0821 21743TIP3 H119852 6.591 11.217 19.417 0.5321 -1.1182 1.3717 21743TIP3 H219853 6.511 11.125 19.507 -2.0106 0.1462 0.4993 21744TIP3 OH219854 3.806 9.153 22.462 0.1843 -0.2134 0.2916 21744TIP3 H119855 3.767 9.073 22.426 0.4683 -0.0496 -0.3966 21744TIP3 H219856 3.733 9.200 22.502 -0.9357 1.3564 -3.2259 21745TIP3 OH219857 0.973 10.702 2.819 -0.7007 -0.5896 -0.3662 21745TIP3 H119858 1.029 10.699 2.897 -1.0440 -1.7426 -0.1336 21745TIP3 H219859 0.892 10.743 2.850 -0.5030 -0.2080 -0.3490 21746TIP3 OH219860 2.099 7.363 21.544 -0.6341 -0.3180 -0.2823 21746TIP3 H119861 2.174 7.403 21.588 -0.3845 -0.7499 -0.3004 21746TIP3 H219862 2.086 7.416 21.465 -0.0244 -0.5343 -0.5365 21747TIP3 OH219863 4.825 11.020 0.281 0.0570 -0.0152 -0.1208 21747TIP3 H119864 4.910 11.062 0.263 -0.9434 1.0203 -2.9279 21747TIP3 H219865 4.830 10.936 0.237 0.5289 -1.2044 2.0365 21748TIP3 OH219866 8.361 0.547 2.309 0.0730 -0.0215 0.2813 21748TIP3 H119867 8.326 0.502 2.232 -1.0116 0.2947 0.5764 21748TIP3 H219868 8.440 0.591 2.277 1.9373 -3.0859 0.2525 21749TIP3 OH219869 8.364 6.548 21.434 0.2387 -0.3325 -0.2721 21749TIP3 H119870 8.358 6.493 21.513 -0.9652 0.5517 0.2843 21749TIP3 H219871 8.439 6.513 21.386 2.9439 0.9187 2.6769 21750TIP3 OH219872 8.998 9.528 21.310 0.0269 -0.5063 -0.3324 21750TIP3 H119873 9.034 9.488 21.389 0.9854 0.6154 -0.1895 21750TIP3 H219874 9.071 9.530 21.248 -0.4400 -0.4275 -0.8917 21751TIP3 OH219875 0.919 9.509 1.238 0.2914 0.5797 -0.3073 21751TIP3 H119876 0.856 9.474 1.175 -1.2399 2.5885 0.0278 21751TIP3 H219877 0.878 9.587 1.273 2.1992 0.9354 1.3433 21752TIP3 OH219878 0.347 9.488 1.857 -0.1715 0.4625 -0.2630 21752TIP3 H119879 0.259 9.460 1.830 0.0710 -0.8032 0.1637 21752TIP3 H219880 0.358 9.450 1.944 0.3675 1.5871 0.1734 21753TIP3 OH219881 5.604 2.870 2.757 -0.0774 0.5452 0.2731 21753TIP3 H119882 5.539 2.939 2.760 0.0853 0.7059 0.1383 21753TIP3 H219883 5.688 2.914 2.771 -0.1075 0.1607 1.7516 21754TIP3 OH219884 0.676 4.486 1.203 0.5857 0.0510 -0.6874 21754TIP3 H119885 0.643 4.533 1.280 1.5809 -0.1582 -0.0967 21754TIP3 H219886 0.608 4.496 1.137 -1.0616 -1.1152 0.7243 21755TIP3 OH219887 6.796 11.454 22.240 -0.4461 -0.0513 -0.2963 21755TIP3 H119888 6.795 11.358 22.241 -0.3267 -0.0527 0.4888 21755TIP3 H219889 6.855 11.477 22.169 -0.4840 -0.5623 -0.4959 21756TIP3 OH219890 4.959 7.432 2.387 0.8341 0.9455 -0.1759 21756TIP3 H119891 5.010 7.356 2.416 -1.0984 -0.5044 -0.4033 21756TIP3 H219892 4.956 7.489 2.464 2.8536 1.1607 -0.1975 21757TIP3 OH219893 4.375 9.758 1.998 -0.4942 -0.3618 -0.3440 21757TIP3 H119894 4.333 9.824 2.053 0.7211 -0.6556 1.0022 21757TIP3 H219895 4.466 9.757 2.027 -0.3095 -2.0755 -0.8712 21758TIP3 OH219896 9.040 11.338 1.295 0.3407 -0.4237 0.5064 21758TIP3 H119897 9.080 11.252 1.308 -1.1165 -1.5423 -1.7774 21758TIP3 H219898 8.957 11.334 1.342 0.9262 0.3136 1.6350 21759TIP3 OH219899 10.070 10.257 21.334 0.2729 -0.0357 0.0409 21759TIP3 H119900 10.062 10.298 21.247 0.9276 -0.4655 -0.2250 21759TIP3 H219901 10.105 10.326 21.390 0.5824 0.0165 -0.2164 21760TIP3 OH219902 5.776 3.899 3.239 -0.5222 -0.2603 -0.0794 21760TIP3 H119903 5.756 3.829 3.301 1.0183 -1.8562 -1.3173 21760TIP3 H219904 5.707 3.893 3.173 -0.4735 -0.5168 -0.1081 21761TIP3 OH219905 6.984 0.322 1.230 -0.4978 0.3658 0.0714 21761TIP3 H119906 6.932 0.277 1.163 1.4276 0.2080 -1.4057 21761TIP3 H219907 7.022 0.397 1.184 -0.1871 1.0289 1.3663 21762TIP3 OH219908 7.492 2.589 0.517 0.1151 -0.1203 -0.0039 21762TIP3 H119909 7.444 2.605 0.436 0.8311 1.1794 -0.1924 21762TIP3 H219910 7.577 2.554 0.489 -0.5278 -2.0972 0.3177 21763TIP3 OH219911 0.887 5.519 22.211 0.4933 -0.0645 0.1755 21763TIP3 H119912 0.793 5.535 22.200 0.4452 -1.1101 -1.2065 21763TIP3 H219913 0.928 5.603 22.192 -0.1147 0.1898 -0.0432 21764TIP3 OH219914 5.536 7.811 0.158 0.1177 -0.0843 -0.2814 21764TIP3 H119915 5.458 7.756 0.165 0.2032 -0.1132 0.4200 21764TIP3 H219916 5.606 7.751 0.132 0.6528 -0.7089 2.3690 21765TIP3 OH219917 5.923 3.664 19.152 0.2265 -0.6451 0.0926 21765TIP3 H119918 5.999 3.613 19.178 1.5959 0.8684 -0.7800 21765TIP3 H219919 5.907 3.638 19.061 -0.4950 -1.1473 0.3518 21766TIP3 OH219920 5.435 7.565 2.293 -0.5499 -0.2466 0.1492 21766TIP3 H119921 5.460 7.604 2.209 0.4807 0.9208 0.9572 21766TIP3 H219922 5.344 7.539 2.281 -0.3738 -0.2224 -1.3725 21767TIP3 OH219923 5.813 5.068 2.426 -0.6657 -0.0237 -0.5205 21767TIP3 H119924 5.881 5.015 2.385 -0.5511 0.1693 -0.5830 21767TIP3 H219925 5.745 5.075 2.359 -0.9860 -0.6533 -0.2747 21768TIP3 OH219926 5.733 4.595 1.467 -0.0140 -0.8689 0.6461 21768TIP3 H119927 5.811 4.650 1.472 -0.5513 -0.1173 0.8941 21768TIP3 H219928 5.732 4.548 1.551 2.0879 -3.5944 -0.6883 21769TIP3 OH219929 2.606 10.527 19.688 0.3308 0.0542 0.3425 21769TIP3 H119930 2.615 10.443 19.643 2.9771 0.5976 -0.3216 21769TIP3 H219931 2.512 10.539 19.698 -0.2260 -1.7233 -1.9776 21770TIP3 OH219932 5.113 6.530 0.300 0.2094 0.1111 -0.4162 21770TIP3 H119933 5.195 6.487 0.327 -1.2697 -1.5583 1.7141 21770TIP3 H219934 5.100 6.599 0.365 -0.5668 -0.2757 -0.1572 21771TIP3 OH219935 8.656 5.470 3.738 -0.2995 -0.1041 0.8507 21771TIP3 H119936 8.605 5.454 3.658 -0.5335 -0.2949 1.0383 21771TIP3 H219937 8.676 5.564 3.735 -0.4359 -0.0821 0.6447 21772TIP3 OH219938 2.026 2.939 19.746 0.2025 0.4155 -0.5657 21772TIP3 H119939 2.039 2.845 19.741 -2.0692 0.0145 0.2661 21772TIP3 H219940 2.058 2.972 19.662 1.7799 -0.9582 -0.5505 21773TIP3 OH219941 9.593 9.468 1.868 -0.4451 -0.7056 -0.0853 21773TIP3 H119942 9.654 9.527 1.913 0.9669 -0.8467 -1.7247 21773TIP3 H219943 9.521 9.524 1.841 -0.3725 -0.2530 0.6330 21774TIP3 OH219944 4.857 9.134 0.812 -0.3121 0.4716 0.2624 21774TIP3 H119945 4.834 9.210 0.757 -1.4858 0.2199 0.3765 21774TIP3 H219946 4.797 9.065 0.783 -0.8591 0.2860 1.7443 21775TIP3 OH219947 2.512 5.790 3.435 -0.7855 0.5123 -0.4763 21775TIP3 H119948 2.430 5.791 3.485 0.1888 -0.5114 1.2596 21775TIP3 H219949 2.580 5.809 3.500 0.4728 -0.0088 -1.5854 21776TIP3 OH219950 4.612 5.293 2.048 0.1232 0.5333 -0.5128 21776TIP3 H119951 4.518 5.282 2.057 0.0616 -0.8566 -2.2974 21776TIP3 H219952 4.622 5.369 1.990 0.0088 -0.1200 -1.4275 21777TIP3 OH219953 2.980 7.527 20.122 -0.2512 -0.3147 0.4637 21777TIP3 H119954 2.949 7.490 20.039 -0.6117 1.0499 -0.0464 21777TIP3 H219955 3.075 7.531 20.112 -0.2804 -0.2944 0.1690 21778TIP3 OH219956 3.804 4.612 20.175 -0.0600 -0.1861 0.4837 21778TIP3 H119957 3.804 4.577 20.264 1.4926 0.8539 0.9348 21778TIP3 H219958 3.833 4.703 20.185 -0.3617 0.1056 -1.0388 21779TIP3 OH219959 4.634 3.687 22.088 -0.2169 -0.0775 -0.5033 21779TIP3 H119960 4.549 3.700 22.046 0.0679 -1.8925 -1.7506 21779TIP3 H219961 4.622 3.611 22.144 0.2652 0.4390 0.3342 21780TIP3 OH219962 6.744 5.990 3.646 0.4381 -0.4697 0.1907 21780TIP3 H119963 6.655 5.970 3.617 0.3618 -1.0771 0.8088 21780TIP3 H219964 6.784 6.035 3.572 -0.8498 1.1682 0.4202 21781TIP3 OH219965 9.059 11.569 20.239 -0.4571 0.5612 -0.6340 21781TIP3 H119966 9.066 11.507 20.167 -0.6261 0.0607 -0.2253 21781TIP3 H219967 9.065 11.655 20.197 0.6826 0.2684 -1.1106 21782TIP3 OH219968 9.463 8.093 22.067 -0.1414 0.1521 0.2781 21782TIP3 H119969 9.462 8.180 22.108 -0.9304 1.1001 -1.6201 21782TIP3 H219970 9.386 8.049 22.101 2.3747 -1.5584 4.5237 21783TIP3 OH219971 5.801 4.095 16.975 0.2213 0.0928 0.0345 21783TIP3 H119972 5.790 4.066 16.884 -1.3658 0.2749 0.1379 21783TIP3 H219973 5.812 4.190 16.968 0.4954 0.0572 0.0005 21784TIP3 OH219974 1.048 7.895 2.386 -0.1815 0.1118 -0.2298 21784TIP3 H119975 0.994 7.839 2.331 0.8545 -0.9052 -0.2580 21784TIP3 H219976 1.129 7.845 2.398 -0.1054 0.6260 1.6213 21785TIP3 OH219977 1.798 11.550 21.957 -0.1409 -0.2293 -0.6597 21785TIP3 H119978 1.773 11.463 21.927 0.0644 -0.2076 -0.8993 21785TIP3 H219979 1.890 11.541 21.983 -0.5393 -0.4493 0.7694 21786TIP3 OH219980 0.302 3.650 21.354 -0.3792 0.1385 -0.2800 21786TIP3 H119981 0.261 3.696 21.280 0.7846 0.0067 -1.0314 21786TIP3 H219982 0.318 3.562 21.322 0.7060 0.2549 -0.1122 21787TIP3 OH219983 11.600 10.686 0.791 -0.2913 -0.4587 -0.6454 21787TIP3 H119984 11.615 10.629 0.867 -1.8708 -0.9655 -0.6856 21787TIP3 H219985 11.506 10.681 0.775 0.0030 -0.4400 -2.6932 21788TIP3 OH219986 6.624 8.118 2.733 -0.5288 0.2584 -0.3998 21788TIP3 H119987 6.687 8.153 2.670 0.1159 1.2885 0.7715 21788TIP3 H219988 6.663 8.136 2.819 -1.5266 -0.8204 0.3148 21789TIP3 OH219989 5.021 8.267 3.178 -0.5335 0.0664 0.4479 21789TIP3 H119990 5.085 8.218 3.229 -0.0184 -1.4292 -1.5015 21789TIP3 H219991 5.074 8.331 3.130 -0.3592 -1.4076 -1.4426 21790TIP3 OH219992 1.521 8.720 3.217 -0.4395 0.2098 0.1755 21790TIP3 H119993 1.484 8.632 3.224 1.7301 -0.8606 -0.8799 21790TIP3 H219994 1.503 8.747 3.127 2.5211 -0.9807 -0.8674 21791TIP3 OH219995 3.693 1.701 1.010 0.1794 -0.0430 0.2598 21791TIP3 H119996 3.704 1.719 0.917 1.2263 -1.9806 -0.0340 21791TIP3 H219997 3.685 1.788 1.050 -2.7144 0.8399 -1.8506 21792TIP3 OH219998 9.233 6.374 1.112 -0.2978 -0.6001 -0.1866 21792TIP3 H119999 9.284 6.404 1.036 0.1575 -2.0250 -0.4714 21792TIP3 H220000 9.299 6.345 1.175 -0.7172 -0.6259 0.2428 21793TIP3 OH220001 11.349 1.740 0.702 0.5045 0.8931 0.0856 21793TIP3 H120002 11.327 1.775 0.616 1.8697 1.1168 -0.1968 21793TIP3 H220003 11.433 1.781 0.724 1.1494 -0.6474 0.6436 21794TIP3 OH220004 1.937 6.607 21.603 0.1785 0.3052 -0.5230 21794TIP3 H120005 2.013 6.576 21.651 1.4386 0.2708 -2.4186 21794TIP3 H220006 1.938 6.702 21.615 0.9558 0.3804 -1.0821 21795TIP3 OH220007 10.967 5.487 1.404 -0.1929 0.0796 0.0299 21795TIP3 H120008 11.029 5.485 1.477 1.6158 0.8352 -1.3885 21795TIP3 H220009 10.882 5.474 1.444 0.8135 -0.3603 2.1654 21796TIP3 OH220010 4.534 6.160 1.456 -0.0646 0.2292 0.0947 21796TIP3 H120011 4.467 6.214 1.414 -0.4364 -0.2149 0.1110 21796TIP3 H220012 4.558 6.096 1.389 -1.8208 -1.5258 1.0256 21797TIP3 OH220013 7.268 7.121 0.767 0.0439 -0.0003 -0.0407 21797TIP3 H120014 7.179 7.102 0.798 0.0770 0.6543 0.4828 21797TIP3 H220015 7.260 7.123 0.672 -0.0445 -2.1865 -0.1361 21798TIP3 OH220016 4.873 4.858 1.717 0.3875 -0.0459 0.4774 21798TIP3 H120017 4.857 4.812 1.635 1.0460 0.6006 -0.0340 21798TIP3 H220018 4.944 4.809 1.760 -0.5699 -0.9098 1.1035 21799TIP3 OH220019 4.743 9.295 19.589 -0.3137 0.3962 -0.3523 21799TIP3 H120020 4.684 9.348 19.643 -0.2178 0.0783 0.0664 21799TIP3 H220021 4.793 9.243 19.652 1.4899 1.7586 -0.6005 21800TIP3 OH220022 9.886 6.710 20.156 0.2037 0.0049 0.5707 21800TIP3 H120023 9.933 6.780 20.111 -0.5957 -0.0405 -0.3561 21800TIP3 H220024 9.951 6.671 20.215 0.5708 1.7255 1.3472 21801TIP3 OH220025 10.910 2.882 22.507 0.2299 -0.1561 -1.0449 21801TIP3 H120026 10.997 2.886 22.467 0.3478 2.1411 -0.6907 21801TIP3 H220027 10.903 2.963 22.557 -1.4080 -1.1684 0.4773 21802TIP3 OH220028 11.269 0.997 3.369 0.2408 -0.4697 0.1787 21802TIP3 H120029 11.303 0.939 3.438 1.2764 -0.1579 -0.0555 21802TIP3 H220030 11.256 0.939 3.294 -0.4524 -0.7244 0.4870 21803TIP3 OH220031 0.033 4.247 21.121 0.1549 -0.1192 0.1876 21803TIP3 H120032 0.084 4.311 21.071 -1.9695 1.7144 0.2082 21803TIP3 H220033 0.049 4.270 21.213 -0.4221 0.2338 0.2022 21804TIP3 OH220034 6.143 5.962 21.717 -0.6911 0.0157 -0.0650 21804TIP3 H120035 6.230 5.953 21.679 -0.3805 1.1172 0.3606 21804TIP3 H220036 6.130 5.881 21.766 0.8444 0.5925 1.3611 21805TIP3 OH220037 7.044 8.267 3.005 -1.0027 -0.4007 0.4845 21805TIP3 H120038 7.042 8.350 2.956 0.1249 -0.3187 0.5442 21805TIP3 H220039 7.066 8.202 2.938 0.4023 -0.3084 0.8215 21806TIP3 OH220040 7.375 6.368 3.416 -0.3742 -0.6637 -0.3448 21806TIP3 H120041 7.327 6.329 3.489 -1.2512 -0.2432 -0.6825 21806TIP3 H220042 7.459 6.393 3.453 -0.2877 -1.6887 0.1932 21807TIP3 OH220043 4.836 4.985 20.245 0.1828 0.1062 -0.3064 21807TIP3 H120044 4.799 5.011 20.329 -0.9686 -2.1412 -0.0423 21807TIP3 H220045 4.760 4.969 20.189 0.7773 -2.0969 -0.5591 21808TIP3 OH220046 5.718 11.118 19.483 0.7672 0.1982 -0.5490 21808TIP3 H120047 5.692 11.126 19.574 0.2069 -0.2994 -0.6593 21808TIP3 H220048 5.691 11.030 19.458 2.0130 -0.1185 -0.8516 21809TIP3 OH220049 5.637 8.916 1.362 0.3212 0.2422 0.5159 21809TIP3 H120050 5.622 8.855 1.434 -0.6700 -0.0120 0.1159 21809TIP3 H220051 5.564 8.978 1.367 0.8002 0.8383 0.3379 21810TIP3 OH220052 5.340 5.968 21.723 -0.1350 -0.4854 0.3113 21810TIP3 H120053 5.273 5.927 21.778 -1.0439 -1.0417 -1.1471 21810TIP3 H220054 5.292 5.996 21.645 1.5680 -2.3301 -1.5105 21811TIP3 OH220055 10.482 11.244 0.566 0.2210 0.0849 0.7330 21811TIP3 H120056 10.499 11.216 0.656 0.0469 0.7737 0.9844 21811TIP3 H220057 10.552 11.306 0.547 -0.8099 1.3869 1.0646 21812TIP3 OH220058 8.159 11.458 21.276 0.0707 -0.2021 0.4712 21812TIP3 H120059 8.126 11.540 21.315 0.8129 -0.1383 0.9822 21812TIP3 H220060 8.102 11.390 21.313 -0.2487 0.0339 0.4160 21813TIP3 OH220061 9.298 5.916 0.225 -0.1682 -0.3187 -0.2895 21813TIP3 H120062 9.218 5.874 0.256 0.6419 -0.2153 2.1652 21813TIP3 H220063 9.369 5.861 0.260 0.8792 -0.5125 -2.5550 21814TIP3 OH220064 7.424 3.374 22.476 0.1508 0.4866 -0.3988 21814TIP3 H120065 7.353 3.389 22.414 0.7725 0.1837 -1.1923 21814TIP3 H220066 7.503 3.375 22.423 0.7862 1.2400 0.5386 21815TIP3 OH220067 9.219 10.046 3.737 -0.0230 0.6450 -0.2144 21815TIP3 H120068 9.197 10.131 3.774 -0.8969 0.1077 0.5392 21815TIP3 H220069 9.222 10.061 3.642 0.3742 1.6233 -0.0531 21816TIP3 OH220070 7.492 9.171 18.740 0.0096 0.2243 -0.0546 21816TIP3 H120071 7.539 9.239 18.788 -1.5147 -0.3433 2.3980 21816TIP3 H220072 7.562 9.112 18.709 1.1725 1.6494 -0.2474 21817TIP3 OH220073 4.656 8.383 3.803 -0.1604 0.0374 0.6438 21817TIP3 H120074 4.712 8.320 3.757 -0.2174 -0.8051 1.6951 21817TIP3 H220075 4.707 8.465 3.803 0.1129 -0.1162 -0.3231 21818TIP3 OH220076 10.712 10.841 0.408 0.1317 0.0872 -0.0794 21818TIP3 H120077 10.668 10.763 0.373 0.6746 -0.3856 0.2744 21818TIP3 H220078 10.786 10.856 0.350 0.0570 0.3119 -0.1171 21819TIP3 OH220079 3.080 4.453 3.381 -0.5359 -0.0929 0.4020 21819TIP3 H120080 2.990 4.453 3.415 -0.6132 -0.2264 0.1954 21819TIP3 H220081 3.077 4.510 3.305 -0.2275 0.6972 0.9689 21820TIP3 OH220082 3.409 9.352 21.405 0.3458 0.3489 -0.0187 21820TIP3 H120083 3.453 9.432 21.433 -0.9918 1.3628 -0.6557 21820TIP3 H220084 3.317 9.366 21.430 0.0751 -0.9493 -0.2276 21821TIP3 OH220085 4.004 7.203 1.042 0.1082 -0.4724 -0.5307 21821TIP3 H120086 3.964 7.261 0.978 1.9780 -1.5377 -2.7943 21821TIP3 H220087 4.004 7.253 1.124 -0.2521 1.8665 -1.8927 21822TIP3 OH220088 4.774 5.980 2.984 0.1486 0.0552 0.6354 21822TIP3 H120089 4.700 6.020 3.030 0.0774 0.3599 0.2537 21822TIP3 H220090 4.818 6.052 2.941 0.0846 -0.2530 0.0372 21823TIP3 OH220091 7.188 0.834 1.662 -0.1249 0.0460 -0.5275 21823TIP3 H120092 7.139 0.897 1.714 2.5963 1.2025 0.8132 21823TIP3 H220093 7.170 0.749 1.703 -1.0043 0.4365 -0.0956 21824TIP3 OH220094 10.054 7.678 3.219 0.1586 -0.6342 0.2490 21824TIP3 H120095 10.108 7.696 3.296 -0.0323 -1.0733 0.4882 21824TIP3 H220096 10.024 7.764 3.190 -0.0609 -0.4922 0.8823 21825TIP3 OH220097 7.462 9.233 0.594 0.3129 0.7442 -0.2825 21825TIP3 H120098 7.468 9.328 0.609 -1.3922 0.9961 -0.9657 21825TIP3 H220099 7.385 9.223 0.538 0.5765 -1.0448 -0.3693 21826TIP3 OH220100 1.418 7.734 0.796 0.4689 -0.6570 -0.3489 21826TIP3 H120101 1.387 7.700 0.712 1.2305 1.0593 -1.3803 21826TIP3 H220102 1.407 7.829 0.789 0.8272 -0.4632 1.3877 21827TIP3 OH220103 2.038 6.805 20.901 -0.2729 -0.6611 -0.1950 21827TIP3 H120104 2.045 6.865 20.826 -0.4363 1.7544 1.5847 21827TIP3 H220105 2.116 6.824 20.953 -1.0626 -0.9243 1.1322 21828TIP3 OH220106 8.777 6.589 21.831 0.2148 0.4514 -0.3783 21828TIP3 H120107 8.718 6.664 21.835 -0.4792 -0.1128 0.3120 21828TIP3 H220108 8.804 6.574 21.922 -0.6367 -0.8827 -0.3102 21829TIP3 OH220109 4.944 6.164 22.335 0.1791 0.2309 0.4945 21829TIP3 H120110 4.974 6.076 22.358 0.4669 -0.0452 -0.8321 21829TIP3 H220111 4.912 6.155 22.245 -1.2411 1.1536 0.8726 21830TIP3 OH220112 6.099 7.114 1.500 -0.1605 -0.3212 0.2476 21830TIP3 H120113 6.018 7.126 1.450 0.1867 -1.1182 -0.5387 21830TIP3 H220114 6.148 7.195 1.486 0.0421 -0.6340 -0.9441 21831TIP3 OH220115 0.252 4.009 19.300 0.2911 0.3918 -0.5470 21831TIP3 H120116 0.300 4.037 19.222 3.3241 -2.2389 0.1762 21831TIP3 H220117 0.319 3.995 19.366 -1.3724 -3.4335 0.6336 21832TIP3 OH220118 9.338 8.936 22.070 -0.9232 -0.8785 -0.3804 21832TIP3 H120119 9.260 8.882 22.086 -1.1348 -1.1226 -2.0513 21832TIP3 H220120 9.302 9.022 22.050 -0.6238 -0.3187 1.3394 21833TIP3 OH220121 11.165 5.297 2.953 0.1581 -0.3278 0.4235 21833TIP3 H120122 11.232 5.361 2.929 -0.1157 -0.4262 -0.6459 21833TIP3 H220123 11.204 5.212 2.931 0.0185 -0.4420 0.6149 21834TIP3 OH220124 7.005 10.850 22.299 -0.6757 0.2826 -0.5270 21834TIP3 H120125 7.053 10.768 22.285 1.8788 1.4773 0.6320 21834TIP3 H220126 6.943 10.830 22.369 -0.9389 -0.9541 -1.0880 21835TIP3 OH220127 5.297 10.860 20.267 0.2299 0.4503 -0.1607 21835TIP3 H120128 5.206 10.829 20.274 1.1736 -2.3204 1.6886 21835TIP3 H220129 5.315 10.859 20.174 -1.4721 0.5535 -0.5309 21836TIP3 OH220130 6.988 2.059 2.450 0.4111 0.1982 0.1487 21836TIP3 H120131 7.015 1.973 2.481 -0.0852 0.3652 1.0542 21836TIP3 H220132 7.060 2.117 2.474 1.3061 -0.1543 -1.5460 21837TIP3 OH220133 10.431 1.135 2.235 -0.4151 -0.3464 -0.0806 21837TIP3 H120134 10.415 1.084 2.314 -0.2251 0.3711 0.4389 21837TIP3 H220135 10.492 1.204 2.263 -0.7322 0.2138 -0.7259 21838TIP3 OH220136 1.458 6.328 2.264 0.3061 -0.0596 -0.8143 21838TIP3 H120137 1.421 6.264 2.204 -0.1834 -0.1440 -0.4295 21838TIP3 H220138 1.398 6.329 2.338 1.0327 -0.1381 -0.2077 21839TIP3 OH220139 10.150 0.738 1.866 0.4573 0.0458 -0.6653 21839TIP3 H120140 10.171 0.665 1.924 0.1854 -1.0832 -1.9098 21839TIP3 H220141 10.074 0.707 1.816 -0.1624 1.5086 -0.6684 21840TIP3 OH220142 4.811 6.730 18.476 -0.4174 0.0554 -0.1740 21840TIP3 H120143 4.795 6.698 18.387 1.5940 -0.0664 -0.5464 21840TIP3 H220144 4.758 6.809 18.484 -1.4300 -0.5110 -1.1022 21841TIP3 OH220145 2.349 5.425 -0.016 0.0757 0.5313 -0.2650 21841TIP3 H120146 2.272 5.368 -0.020 0.8547 -0.4774 -1.3629 21841TIP3 H220147 2.372 5.428 0.077 -1.1983 0.7592 0.0688 21842TIP3 OH220148 3.895 10.504 21.024 -0.6559 0.1419 -0.0684 21842TIP3 H120149 3.857 10.545 21.102 -1.4482 -0.0210 -0.3523 21842TIP3 H220150 3.989 10.513 21.035 -0.7896 1.0337 0.4099 21843TIP3 OH220151 7.115 5.680 19.475 -0.1407 0.0493 -0.8364 21843TIP3 H120152 7.096 5.770 19.503 0.3599 0.0275 -0.4209 21843TIP3 H220153 7.143 5.636 19.554 1.1347 -0.0606 -1.3293 21844TIP3 OH220154 1.707 2.367 3.137 0.5929 0.2822 -0.0208 21844TIP3 H120155 1.776 2.426 3.107 0.7783 0.5207 0.8373 21844TIP3 H220156 1.747 2.321 3.212 -0.4849 1.1342 1.1269 21845TIP3 OH220157 8.736 3.385 0.345 -0.0526 -0.4811 -0.5154 21845TIP3 H120158 8.781 3.376 0.430 -0.3798 1.5215 -0.0692 21845TIP3 H220159 8.807 3.388 0.281 0.2318 -1.3949 -0.2555 21846TIP3 OH220160 1.030 0.874 2.667 0.6656 -0.3527 -0.1817 21846TIP3 H120161 1.028 0.797 2.724 0.5771 0.4426 0.9076 21846TIP3 H220162 1.024 0.949 2.726 -2.4372 0.4717 -1.3786 21847TIP3 OH220163 2.481 6.096 4.361 0.2671 -0.4344 0.3930 21847TIP3 H120164 2.510 6.187 4.372 1.1052 -0.8969 2.4478 21847TIP3 H220165 2.467 6.087 4.267 0.3443 1.7585 0.1092 21848TIP3 OH220166 5.766 8.333 22.012 -0.1743 -0.2772 0.6503 21848TIP3 H120167 5.678 8.317 21.979 -0.7702 1.0877 1.4728 21848TIP3 H220168 5.795 8.249 22.046 -0.9914 -0.8326 0.0220 21849TIP3 OH220169 7.245 8.262 4.129 -0.0565 -0.3687 0.1473 21849TIP3 H120170 7.228 8.313 4.208 -0.3142 -0.3311 0.0697 21849TIP3 H220171 7.333 8.287 4.102 -0.0556 -0.2128 0.2972 21850TIP3 OH220172 7.778 7.317 3.716 0.1271 0.0801 -0.3103 21850TIP3 H120173 7.745 7.405 3.735 1.6352 0.8567 -1.1016 21850TIP3 H220174 7.838 7.329 3.642 -0.0825 -1.7191 -0.8315 21851TIP3 OH220175 1.484 1.502 19.871 0.0748 -0.0155 -0.5001 21851TIP3 H120176 1.483 1.597 19.859 -0.1441 0.0341 -0.1120 21851TIP3 H220177 1.392 1.476 19.859 0.0936 -0.1452 -0.3659 21852TIP3 OH220178 0.058 8.912 19.257 0.3674 -0.5280 -0.2478 21852TIP3 H120179 -0.032 8.912 19.289 0.7830 -0.7694 0.9757 21852TIP3 H220180 0.053 8.870 19.171 -0.6300 -0.8425 -0.0490 21853TIP3 OH220181 7.220 0.586 3.172 0.0470 0.3852 0.2664 21853TIP3 H120182 7.127 0.586 3.194 0.1649 1.0245 0.7879 21853TIP3 H220183 7.261 0.532 3.240 0.2440 1.3242 0.9126 21854TIP3 OH220184 5.490 11.520 22.251 0.7898 0.4504 -0.1320 21854TIP3 H120185 5.489 11.583 22.179 -0.6918 -0.0822 -0.6128 21854TIP3 H220186 5.581 11.489 22.255 1.8627 3.3757 0.8450 21855TIP3 OH220187 0.232 6.949 2.533 -0.0037 0.2398 -0.0764 21855TIP3 H120188 0.244 6.970 2.626 -0.5809 -1.0289 0.3000 21855TIP3 H220189 0.175 7.018 2.500 1.5212 1.6365 0.1006 21856TIP3 OH220190 8.476 8.101 18.547 -0.2247 0.0069 0.5254 21856TIP3 H120191 8.507 8.191 18.560 -0.1593 0.4324 -2.1067 21856TIP3 H220192 8.381 8.111 18.536 -0.1708 -0.2109 -0.1092 21857TIP3 OH220193 7.634 8.843 21.947 0.4353 -0.0565 0.3908 21857TIP3 H120194 7.608 8.858 21.856 0.9434 0.6865 0.3559 21857TIP3 H220195 7.729 8.838 21.944 0.5241 0.9714 1.0015 21858TIP3 OH220196 11.494 4.583 21.895 -0.4470 -0.2733 -0.4822 21858TIP3 H120197 11.538 4.595 21.810 -0.2622 2.0292 -0.1288 21858TIP3 H220198 11.406 4.617 21.881 -0.4051 0.1476 0.2439 21859TIP3 OH220199 3.291 4.468 2.854 0.1588 -0.2422 0.4212 21859TIP3 H120200 3.251 4.534 2.910 1.1190 0.9042 -0.1890 21859TIP3 H220201 3.341 4.413 2.915 0.2140 0.2432 0.8256 21860TIP3 OH220202 2.363 8.072 19.975 -0.2906 -0.0817 -0.2626 21860TIP3 H120203 2.372 8.156 19.930 0.0357 -0.3206 -0.6582 21860TIP3 H220204 2.453 8.041 19.984 -0.4389 -0.5736 -0.4750 21861TIP3 OH220205 6.869 4.336 0.331 -0.5386 -0.4192 0.1284 21861TIP3 H120206 6.896 4.257 0.376 3.0804 1.1346 1.0427 21861TIP3 H220207 6.933 4.347 0.261 -1.4347 1.2771 -0.4921 21862TIP3 OH220208 3.234 6.538 21.866 0.3838 0.3046 0.2012 21862TIP3 H120209 3.205 6.546 21.776 -0.6019 1.1386 0.5671 21862TIP3 H220210 3.154 6.522 21.916 0.9184 -0.1946 0.9302 21863TIP3 OH220211 8.639 4.519 4.025 -0.0898 0.3063 0.2420 21863TIP3 H120212 8.686 4.466 3.960 0.3730 2.5210 -1.3378 21863TIP3 H220213 8.707 4.547 4.086 -0.5559 -1.9420 1.9358 21864TIP3 OH220214 3.471 0.036 19.980 -0.1676 0.4556 -0.6303 21864TIP3 H120215 3.491 0.105 20.044 0.5435 -0.7283 0.4767 21864TIP3 H220216 3.376 0.038 19.972 -0.4328 -0.2638 1.5830 21865TIP3 OH220217 4.752 5.746 21.329 -0.1070 -0.2968 0.3570 21865TIP3 H120218 4.688 5.694 21.280 -1.3255 1.2678 0.2205 21865TIP3 H220219 4.708 5.769 21.410 0.7940 -0.3190 0.8622 21866TIP3 OH220220 11.241 3.344 22.477 -0.0699 0.0536 -0.1049 21866TIP3 H120221 11.253 3.403 22.552 0.5427 -0.1244 -0.0601 21866TIP3 H220222 11.223 3.259 22.516 1.7743 -0.3709 -0.1275 21867TIP3 OH220223 0.325 8.430 1.920 0.3551 0.4641 0.1564 21867TIP3 H120224 0.414 8.457 1.898 0.4822 -0.0392 0.0410 21867TIP3 H220225 0.337 8.356 1.980 0.0127 0.7029 0.5245 21868TIP3 OH220226 8.323 4.879 2.918 0.2546 -0.1002 -0.6818 21868TIP3 H120227 8.384 4.939 2.875 1.8412 -0.7856 0.5126 21868TIP3 H220228 8.332 4.797 2.869 1.4870 -0.6533 0.4137 21869TIP3 OH220229 10.011 1.003 1.834 0.4990 0.1751 -0.4295 21869TIP3 H120230 10.061 0.922 1.822 0.4192 -0.0105 0.4837 21869TIP3 H220231 10.033 1.033 1.922 -1.7216 -0.4187 0.3899 21870TIP3 OH220232 6.809 0.063 3.616 -0.2700 0.0692 0.2647 21870TIP3 H120233 6.802 0.120 3.693 -1.1140 -1.2352 1.2103 21870TIP3 H220234 6.741 -0.003 3.629 0.6007 -1.0960 -0.8147 21871TIP3 OH220235 6.981 3.549 19.821 -0.1764 -0.1103 0.3126 21871TIP3 H120236 7.000 3.457 19.803 1.6212 -0.1415 2.0005 21871TIP3 H220237 6.886 3.553 19.830 -0.2366 -1.9364 0.8139 21872TIP3 OH220238 3.418 5.060 0.475 0.4123 -0.7585 0.5825 21872TIP3 H120239 3.439 4.976 0.515 0.8153 0.2551 2.6484 21872TIP3 H220240 3.349 5.096 0.531 -0.8770 -0.3632 -1.1790 21873TIP3 OH220241 4.547 6.500 22.157 0.2117 0.3895 0.1370 21873TIP3 H120242 4.463 6.482 22.199 0.8328 -1.4273 0.7010 21873TIP3 H220243 4.556 6.430 22.092 1.9907 -0.4507 1.2117 21874TIP3 OH220244 11.458 11.322 2.318 0.3541 0.2716 -0.0588 21874TIP3 H120245 11.402 11.257 2.361 0.6158 0.9688 1.4230 21874TIP3 H220246 11.504 11.274 2.250 -0.6106 -0.7385 -0.0246 21875TIP3 OH220247 0.063 0.630 22.183 -0.4692 0.2053 -0.2654 21875TIP3 H120248 0.076 0.542 22.220 -0.4790 -0.6186 -2.1071 21875TIP3 H220249 -0.032 0.643 22.185 -0.4909 0.0492 -0.2493 21876TIP3 OH220250 2.574 8.083 1.831 0.0643 -0.5849 0.0045 21876TIP3 H120251 2.494 8.122 1.796 0.7256 -0.2076 -1.1628 21876TIP3 H220252 2.627 8.159 1.857 0.9959 -0.7022 -1.4481 21877TIP3 OH220253 7.484 0.707 20.373 -0.1043 -0.5316 -0.0541 21877TIP3 H120254 7.460 0.615 20.383 -0.1097 -0.3198 2.6659 21877TIP3 H220255 7.495 0.719 20.279 -1.3859 -2.9701 -0.5892 21878TIP3 OH220256 8.158 1.864 1.346 0.4118 0.1331 0.8746 21878TIP3 H120257 8.191 1.948 1.376 -1.1350 1.0569 0.1465 21878TIP3 H220258 8.126 1.821 1.425 -0.1004 0.8776 1.0880 21879TIP3 OH220259 9.747 6.332 0.695 0.4739 0.6822 0.4039 21879TIP3 H120260 9.742 6.425 0.676 -1.1197 -0.0069 -3.5250 21879TIP3 H220261 9.835 6.306 0.667 1.0654 1.0148 1.8821 21880TIP3 OH220262 10.627 0.689 19.651 -0.2266 0.2698 -0.0132 21880TIP3 H120263 10.630 0.780 19.622 0.5897 0.7298 1.3958 21880TIP3 H220264 10.704 0.679 19.707 0.0884 -1.5060 -0.7127 21881TIP3 OH220265 5.607 6.514 1.091 0.5121 0.3607 -0.5340 21881TIP3 H120266 5.566 6.442 1.138 1.4691 0.7778 1.0414 21881TIP3 H220267 5.533 6.567 1.059 -0.1937 0.2133 0.7820 21882TIP3 OH220268 4.734 6.194 21.104 -0.3673 0.3720 0.2983 21882TIP3 H120269 4.704 6.240 21.183 0.2099 -0.9232 1.3268 21882TIP3 H220270 4.799 6.252 21.066 -0.8170 1.1243 0.6574 21883TIP3 OH220271 10.092 7.371 1.299 0.1859 -0.2844 0.5584 21883TIP3 H120272 10.186 7.385 1.294 0.5821 -2.7338 -1.3998 21883TIP3 H220273 10.054 7.458 1.289 2.2390 0.5306 -0.9076 21884TIP3 OH220274 4.597 8.735 22.040 0.3429 0.2265 0.2686 21884TIP3 H120275 4.609 8.696 22.126 1.3000 0.5891 0.3015 21884TIP3 H220276 4.623 8.666 21.979 -1.5348 -0.4854 0.2043 21885TIP3 OH220277 3.361 7.392 2.390 -0.0792 -0.4912 0.2231 21885TIP3 H120278 3.317 7.311 2.366 0.7239 -1.2954 1.3935 21885TIP3 H220279 3.438 7.396 2.332 -0.5096 -0.1733 -0.3394 21886TIP3 OH220280 4.653 5.302 3.866 0.0836 0.2343 -0.3452 21886TIP3 H120281 4.558 5.300 3.862 -0.1024 3.1813 0.3091 21886TIP3 H220282 4.676 5.243 3.938 -1.0673 -1.6556 -1.4345 21887TIP3 OH220283 6.796 9.732 2.443 -0.0556 0.0450 -0.5152 21887TIP3 H120284 6.721 9.674 2.454 0.7051 -0.9188 -0.1978 21887TIP3 H220285 6.871 9.672 2.440 0.6403 0.9379 -1.4740 21888TIP3 OH220286 9.462 3.490 3.522 0.2032 0.4143 0.2408 21888TIP3 H120287 9.536 3.493 3.582 0.9092 -0.4290 -0.5575 21888TIP3 H220288 9.472 3.407 3.476 -1.5376 0.0293 0.4874 21889TIP3 OH220289 10.336 10.435 22.093 -0.6532 0.6858 -0.2007 21889TIP3 H120290 10.299 10.347 22.083 1.1353 -0.1573 0.0623 21889TIP3 H220291 10.260 10.493 22.098 -1.8905 -0.8573 -0.2216 21890TIP3 OH220292 10.133 9.098 0.223 0.4114 -0.6792 0.0006 21890TIP3 H120293 10.040 9.080 0.212 0.0487 0.4082 1.0882 21890TIP3 H220294 10.155 9.061 0.309 1.5293 -2.8271 -1.1016 21891TIP3 OH220295 7.214 9.854 2.970 0.0919 -0.1276 -0.9518 21891TIP3 H120296 7.289 9.880 3.024 0.1130 -0.7274 -0.6915 21891TIP3 H220297 7.153 9.814 3.031 -0.0736 -0.4110 -1.3026 21892TIP3 OH220298 10.342 4.479 1.246 0.1409 0.1395 0.1469 21892TIP3 H120299 10.267 4.474 1.306 0.1341 -0.0413 0.1236 21892TIP3 H220300 10.310 4.441 1.164 -0.3251 1.7882 -0.4558 21893TIP3 OH220301 2.941 11.232 18.990 0.3115 -0.0219 0.3128 21893TIP3 H120302 2.855 11.198 18.965 -0.4128 0.0679 2.4351 21893TIP3 H220303 2.977 11.165 19.048 1.3080 0.3472 0.1389 21894TIP3 OH220304 9.084 0.641 1.082 -0.4363 0.1132 -0.2729 21894TIP3 H120305 9.154 0.684 1.130 -0.3002 -0.4435 0.0306 21894TIP3 H220306 9.120 0.555 1.059 -0.6158 0.2453 -1.0885 21895TIP3 OH220307 6.455 6.807 18.793 -0.1143 0.1101 0.4781 21895TIP3 H120308 6.414 6.890 18.819 -0.0820 0.8770 -1.7072 21895TIP3 H220309 6.505 6.829 18.715 2.2473 -1.4009 1.4600 21896TIP3 OH220310 5.537 1.984 21.532 -0.4724 0.2180 -0.2147 21896TIP3 H120311 5.556 1.911 21.592 -0.2381 -0.6545 -1.3035 21896TIP3 H220312 5.459 2.026 21.569 -0.9738 -0.9648 0.1283 21897TIP3 OH220313 0.796 5.340 0.920 -0.4169 0.4220 0.0709 21897TIP3 H120314 0.838 5.352 1.005 -0.2834 1.6331 -0.1464 21897TIP3 H220315 0.812 5.422 0.873 2.6349 -1.4439 -2.5462 21898TIP3 OH220316 5.847 0.515 2.626 0.0509 0.2430 0.3064 21898TIP3 H120317 5.831 0.576 2.698 0.9558 0.1726 0.5834 21898TIP3 H220318 5.762 0.504 2.584 -0.1380 1.6727 0.2709 21899TIP3 OH220319 9.956 7.691 21.165 0.0543 0.2281 0.3691 21899TIP3 H120320 9.913 7.657 21.243 1.4996 -1.2956 0.5713 21899TIP3 H220321 10.046 7.708 21.193 1.1042 -2.0240 -1.3176 21900TIP3 OH220322 7.954 0.913 0.794 0.2848 -0.3702 0.1221 21900TIP3 H120323 8.033 0.890 0.746 1.2935 0.4594 1.3345 21900TIP3 H220324 7.985 0.939 0.880 -1.0536 2.3294 -0.1076 21901TIP3 OH220325 8.774 5.565 2.842 0.4545 0.2047 -0.4212 21901TIP3 H120326 8.786 5.628 2.913 0.9524 -0.7965 0.4134 21901TIP3 H220327 8.779 5.618 2.762 0.5333 1.2579 0.2541 21902TIP3 OH220328 4.280 7.829 0.504 0.2482 -0.1074 -0.9214 21902TIP3 H120329 4.274 7.844 0.410 -1.1129 0.2729 -0.7971 21902TIP3 H220330 4.189 7.816 0.533 0.2015 2.9731 0.8155 21903TIP3 OH220331 4.589 8.280 21.933 0.3870 0.0264 0.3650 21903TIP3 H120332 4.534 8.221 21.881 0.9648 -0.6065 0.4528 21903TIP3 H220333 4.672 8.233 21.943 0.7969 0.7822 0.5981 21904TIP3 OH220334 0.508 10.247 0.333 -0.0990 -0.7461 -0.3379 21904TIP3 H120335 0.602 10.234 0.344 -0.2601 -0.6316 1.5286 21904TIP3 H220336 0.490 10.330 0.378 -1.0364 -0.5097 -1.1034 21905TIP3 OH220337 4.932 7.424 3.414 0.2314 0.0281 -0.2047 21905TIP3 H120338 4.855 7.368 3.420 -1.3506 2.1380 0.3178 21905TIP3 H220339 4.904 7.497 3.359 2.3064 0.2105 -1.1105 21906TIP3 OH220340 3.908 1.544 1.426 -0.5163 -0.0632 -0.1246 21906TIP3 H120341 3.830 1.561 1.374 -2.5212 -2.2551 1.8827 21906TIP3 H220342 3.942 1.460 1.393 0.7695 0.6369 -0.6622 21907TIP3 OH220343 10.897 7.320 19.278 0.0660 -0.3545 -0.6868 21907TIP3 H120344 10.830 7.312 19.211 -0.4748 -2.1704 0.0002 21907TIP3 H220345 10.853 7.293 19.359 0.9924 0.7376 0.2098 21908TIP3 OH220346 11.188 2.233 20.503 -0.2433 0.3581 0.1793 21908TIP3 H120347 11.187 2.329 20.499 -1.6063 0.3902 0.8274 21908TIP3 H220348 11.125 2.211 20.572 2.3587 -0.9285 2.3185 21909TIP3 OH220349 11.056 9.897 20.654 0.0555 -0.7425 -0.3795 21909TIP3 H120350 10.961 9.896 20.669 0.3066 -0.0405 1.5778 21909TIP3 H220351 11.076 9.989 20.638 0.1110 -1.1974 -3.5292 21910TIP3 OH220352 9.549 3.257 3.000 -0.4660 -0.3989 0.0142 21910TIP3 H120353 9.630 3.207 3.013 -0.3898 -0.2424 0.1422 21910TIP3 H220354 9.543 3.266 2.905 -0.4856 -0.6594 -0.0090 21911TIP3 OH220355 10.772 11.292 0.200 0.5956 -0.1683 -0.5004 21911TIP3 H120356 10.686 11.295 0.158 0.6287 0.6459 -0.5361 21911TIP3 H220357 10.781 11.378 0.241 0.5926 -0.9124 1.1387 21912TIP3 OH220358 4.976 3.747 3.373 0.0452 0.1065 -0.6821 21912TIP3 H120359 4.999 3.794 3.292 0.5761 -1.3673 -1.4150 21912TIP3 H220360 4.908 3.685 3.346 1.7573 -1.9361 -0.5266 21913TIP3 OH220361 3.901 7.784 3.409 0.4056 -0.1245 0.2518 21913TIP3 H120362 3.837 7.719 3.435 0.8694 -0.0955 1.5460 21913TIP3 H220363 3.965 7.736 3.356 -0.6870 -0.1342 -1.1205 21914TIP3 OH220364 7.761 8.596 4.380 -0.4164 -0.1474 0.1450 21914TIP3 H120365 7.685 8.571 4.434 0.4870 0.1812 1.6444 21914TIP3 H220366 7.836 8.558 4.426 0.3450 -0.3882 -1.2650 21915TIP3 OH220367 11.127 6.579 0.987 -0.2543 0.5573 0.1431 21915TIP3 H120368 11.152 6.519 1.057 0.1707 0.8085 0.2113 21915TIP3 H220369 11.150 6.533 0.906 0.5410 0.8226 0.2059 21916TIP3 OH220370 11.112 2.351 19.009 -0.6899 0.3806 0.0746 21916TIP3 H120371 11.148 2.305 19.085 -0.2979 -1.3427 -1.0818 21916TIP3 H220372 11.098 2.282 18.945 -0.5052 1.8476 -1.6169 21917TIP3 OH220373 11.129 1.902 0.855 -0.4080 -0.3812 -0.1423 21917TIP3 H120374 11.199 1.837 0.843 -0.6055 -0.8762 1.1509 21917TIP3 H220375 11.074 1.864 0.923 0.1731 1.7108 1.6218 21918TIP3 OH220376 8.254 7.726 2.936 -0.3897 -0.1116 -0.2431 21918TIP3 H120377 8.187 7.759 2.996 -1.6428 -1.4684 -0.8107 21918TIP3 H220378 8.248 7.630 2.944 1.5327 -0.2727 -0.2819 21919TIP3 OH220379 6.563 10.413 21.145 -0.4449 -1.0969 0.4466 21919TIP3 H120380 6.568 10.493 21.092 0.8377 -0.9820 0.7222 21919TIP3 H220381 6.481 10.372 21.117 -1.4588 0.5997 0.7141 21920TIP3 OH220382 1.758 9.418 18.784 0.4079 -0.4030 0.0335 21920TIP3 H120383 1.853 9.416 18.794 0.4712 -1.9556 -0.5213 21920TIP3 H220384 1.727 9.339 18.828 -0.5749 -0.1729 -0.2116 21921TIP3 OH220385 1.809 2.239 22.310 -0.5332 0.1391 0.5547 21921TIP3 H120386 1.875 2.170 22.308 0.2384 0.7358 2.4317 21921TIP3 H220387 1.742 2.211 22.249 1.2946 -0.6732 -1.1786 21922TIP3 OH220388 10.565 7.447 2.161 -0.1046 -0.3445 -0.1442 21922TIP3 H120389 10.474 7.449 2.130 0.0477 0.2902 -0.5860 21922TIP3 H220390 10.610 7.510 2.104 0.6631 -0.8395 -0.0896 21923TIP3 OH220391 4.428 1.158 22.422 -0.4451 -0.4764 -0.4135 21923TIP3 H120392 4.482 1.236 22.409 -0.0196 -0.7700 -0.4295 21923TIP3 H220393 4.339 1.192 22.430 -0.1950 0.0614 0.1753 21924TIP3 OH220394 1.477 11.008 2.087 0.3801 0.5113 -0.3829 21924TIP3 H120395 1.468 11.025 1.993 -0.1058 -0.3154 -0.5019 21924TIP3 H220396 1.452 11.090 2.129 1.9525 1.3372 -0.9967 21925TIP3 OH220397 3.336 3.823 1.554 -0.0544 0.4046 -0.0972 21925TIP3 H120398 3.259 3.875 1.576 -1.3398 -2.1442 2.1091 21925TIP3 H220399 3.310 3.772 1.477 -0.8119 -0.7355 0.8710 21926TIP3 OH220400 2.205 2.268 21.442 -0.2129 0.4788 0.5197 21926TIP3 H120401 2.278 2.212 21.469 0.2246 0.6165 -0.3321 21926TIP3 H220402 2.200 2.335 21.510 -0.2565 -0.1545 1.1515 21927TIP3 OH220403 5.413 8.242 2.316 0.0318 -0.3972 0.0958 21927TIP3 H120404 5.337 8.231 2.260 -0.0661 -1.3986 0.4017 21927TIP3 H220405 5.488 8.236 2.257 -0.1218 1.7736 -0.3863 21928TIP3 OH220406 5.386 0.731 21.164 0.2869 -0.3143 0.2115 21928TIP3 H120407 5.302 0.771 21.143 -0.5405 -1.3341 1.3904 21928TIP3 H220408 5.388 0.729 21.260 0.6917 -2.2056 0.2086 21929TIP3 OH220409 11.048 8.033 18.945 0.6935 -0.2024 0.3360 21929TIP3 H120410 11.064 8.099 19.013 -0.7700 -0.0657 0.5852 21929TIP3 H220411 11.029 8.083 18.866 2.1933 -0.3624 -0.1630 21930TIP3 OH220412 6.205 7.260 19.866 0.5023 -0.0576 0.2793 21930TIP3 H120413 6.114 7.284 19.848 0.9217 0.4582 -1.3339 21930TIP3 H220414 6.247 7.342 19.893 0.2306 -0.5377 2.3024 21931TIP3 OH220415 11.209 4.899 1.736 -0.7841 -0.2212 -0.1019 21931TIP3 H120416 11.296 4.929 1.708 -1.0620 0.1033 -0.6224 21931TIP3 H220417 11.149 4.967 1.706 -1.2296 -0.4632 0.2222 21932TIP3 OH220418 6.775 2.994 2.572 -0.1462 0.1193 0.1548 21932TIP3 H120419 6.858 2.983 2.618 -0.2532 -1.4469 0.0213 21932TIP3 H220420 6.790 3.068 2.512 0.7549 0.6174 0.9669 21933TIP3 OH220421 3.263 8.268 2.734 0.4425 -0.1588 0.2042 21933TIP3 H120422 3.280 8.362 2.725 1.6175 -0.5054 -1.6450 21933TIP3 H220423 3.269 8.252 2.828 -0.7421 1.7606 0.6724 21934TIP3 OH220424 9.814 10.486 1.092 0.6670 -0.3089 0.1743 21934TIP3 H120425 9.834 10.403 1.134 -0.7083 -0.8321 -0.1615 21934TIP3 H220426 9.835 10.552 1.159 0.9482 -0.9644 0.7440 21935TIP3 OH220427 4.348 1.608 18.915 -0.2173 0.0798 0.0355 21935TIP3 H120428 4.389 1.596 18.829 -0.2640 -0.0756 0.0351 21935TIP3 H220429 4.401 1.553 18.974 0.0155 0.4430 0.1670 21936TIP3 OH220430 7.491 1.220 19.333 -0.5661 -0.1313 -0.0888 21936TIP3 H120431 7.400 1.250 19.330 -0.4524 0.3154 0.6246 21936TIP3 H220432 7.535 1.284 19.389 -0.1524 -1.2290 0.8604 21937TIP3 OH220433 3.839 0.818 19.973 0.2291 -0.1655 -0.2498 21937TIP3 H120434 3.926 0.827 19.935 -0.0918 -0.3018 -1.0336 21937TIP3 H220435 3.779 0.840 19.902 -0.3750 0.2306 0.3671 21938TIP3 OH220436 0.785 4.942 1.738 -0.8760 0.4979 0.0474 21938TIP3 H120437 0.867 4.898 1.763 -1.6872 -1.1877 -0.1106 21938TIP3 H220438 0.789 5.026 1.783 0.1287 -0.2851 1.5419 21939TIP3 OH220439 9.593 8.800 1.340 0.2175 0.7275 0.4774 21939TIP3 H120440 9.549 8.881 1.365 -0.5649 0.7220 -0.7852 21939TIP3 H220441 9.681 8.828 1.314 -0.5471 1.4532 -1.5090 21940TIP3 OH220442 0.447 0.511 0.490 0.5278 -0.1227 -0.1918 21940TIP3 H120443 0.403 0.465 0.418 -0.5497 0.2744 0.1935 21940TIP3 H220444 0.384 0.577 0.519 1.9006 1.3727 -0.4854 21941TIP3 OH220445 7.227 1.589 3.073 0.0203 -0.1098 -0.7223 21941TIP3 H120446 7.272 1.661 3.118 -0.2680 -0.4221 0.0854 21941TIP3 H220447 7.284 1.568 2.999 0.6359 0.2546 -0.3626 21942TIP3 OH220448 3.305 0.228 2.227 0.2097 0.1929 -0.5244 21942TIP3 H120449 3.329 0.278 2.305 -2.4314 0.4691 0.2248 21942TIP3 H220450 3.388 0.197 2.192 1.5236 0.0864 2.3812 21943TIP3 OH220451 4.210 5.626 19.496 -0.1914 -0.2576 -0.3096 21943TIP3 H120452 4.172 5.700 19.543 2.7760 -0.6826 3.2385 21943TIP3 H220453 4.135 5.569 19.477 -1.9634 1.4167 1.1831 21944TIP3 OH220454 8.073 9.345 21.722 0.2746 -0.2476 0.4448 21944TIP3 H120455 8.148 9.369 21.667 -0.6462 2.5550 0.2374 21944TIP3 H220456 8.003 9.405 21.695 -2.6705 -3.7469 -0.4894 21945TIP3 OH220457 5.940 9.715 22.290 -0.4117 0.1457 0.3732 21945TIP3 H120458 5.903 9.799 22.263 2.0114 0.2543 -3.2575 21945TIP3 H220459 5.884 9.649 22.248 -0.7209 0.0161 0.9785 21946TIP3 OH220460 8.376 10.592 1.438 -0.2713 0.0842 -0.0172 21946TIP3 H120461 8.285 10.583 1.412 -0.4994 2.7702 -0.4253 21946TIP3 H220462 8.423 10.606 1.355 0.6148 -1.6704 0.1484 21947TIP3 OH220463 2.100 8.020 0.452 0.1976 0.3201 -0.1445 21947TIP3 H120464 2.041 8.054 0.385 -1.3712 -1.1116 0.4228 21947TIP3 H220465 2.133 7.938 0.416 -0.6936 -0.4879 0.7947 21948TIP3 OH220466 0.946 4.328 20.577 -0.1070 0.1472 0.4576 21948TIP3 H120467 0.871 4.372 20.616 0.0113 -1.4081 2.6631 21948TIP3 H220468 0.968 4.259 20.640 2.5575 -0.0779 -0.6000 21949TIP3 OH220469 0.671 5.345 1.825 0.1018 -0.1682 0.5479 21949TIP3 H120470 0.738 5.284 1.794 -1.9171 -2.2104 -0.1069 21949TIP3 H220471 0.698 5.367 1.914 1.4930 -1.1422 0.4061 21950TIP3 OH220472 10.907 4.115 20.532 -0.2890 0.1020 -0.1965 21950TIP3 H120473 10.959 4.096 20.454 -2.1772 -1.1596 -1.2083 21950TIP3 H220474 10.969 4.104 20.605 0.8653 -1.3613 -1.3426 21951TIP3 OH220475 2.923 8.140 1.035 -0.0160 -0.6869 -0.2330 21951TIP3 H120476 2.987 8.069 1.027 0.7906 0.2193 -3.0006 21951TIP3 H220477 2.902 8.142 1.128 2.5740 -2.2510 0.5105 21952TIP3 OH220478 7.491 10.689 0.372 0.3801 0.1343 0.4574 21952TIP3 H120479 7.402 10.697 0.408 0.7316 -0.5926 1.5367 21952TIP3 H220480 7.484 10.618 0.308 0.3702 -0.5444 1.1982 21953TIP3 OH220481 1.929 1.450 18.806 0.2576 -0.1893 0.7339 21953TIP3 H120482 1.981 1.384 18.852 -1.0808 -1.8379 -0.0215 21953TIP3 H220483 1.955 1.441 18.714 -1.3205 -1.0869 0.3284 21954TIP3 OH220484 9.431 7.398 1.924 0.3829 0.1365 0.0367 21954TIP3 H120485 9.375 7.430 1.853 1.0600 0.1081 -0.5229 21954TIP3 H220486 9.507 7.362 1.879 -0.2432 -2.1001 0.6328 21955TIP3 OH220487 6.627 7.382 2.254 0.0551 -0.3127 0.5256 21955TIP3 H120488 6.668 7.313 2.202 2.1751 0.2583 1.3148 21955TIP3 H220489 6.698 7.414 2.310 -1.4574 0.9426 1.8043 21956TIP3 OH220490 6.387 6.067 1.260 -0.0361 0.3333 -0.2162 21956TIP3 H120491 6.335 6.077 1.180 0.8028 0.6882 -0.7331 21956TIP3 H220492 6.453 6.001 1.236 -0.8544 -0.8877 0.7521 21957TIP3 OH220493 10.433 0.333 2.910 0.1949 0.4939 0.1293 21957TIP3 H120494 10.490 0.404 2.939 0.9634 0.4901 -1.2745 21957TIP3 H220495 10.474 0.254 2.944 -0.1600 0.6493 0.9269 21958TIP3 OH220496 1.416 0.397 0.680 -0.6000 -0.2669 -0.7589 21958TIP3 H120497 1.438 0.465 0.617 0.9375 -0.6948 -0.7199 21958TIP3 H220498 1.325 0.415 0.704 0.0726 2.4718 0.1139 21959TIP3 OH220499 3.093 0.723 20.601 -0.1655 0.3412 -0.5947 21959TIP3 H120500 3.027 0.677 20.652 -1.8987 2.0632 -1.1606 21959TIP3 H220501 3.044 0.788 20.551 1.9633 1.7876 -0.9489 21960TIP3 OH220502 6.433 0.682 20.464 0.4407 -0.1386 -0.5898 21960TIP3 H120503 6.374 0.697 20.389 -0.2804 0.1953 0.0361 21960TIP3 H220504 6.473 0.597 20.445 -0.7391 -0.6821 -0.7126 21961TIP3 OH220505 6.254 8.936 2.652 0.3927 0.1966 -0.7976 21961TIP3 H120506 6.339 8.971 2.678 -0.2574 0.8555 0.5738 21961TIP3 H220507 6.248 8.852 2.698 0.6202 -0.2255 -1.5287 21962TIP3 OH220508 7.910 5.433 1.763 -0.1374 -0.6766 -0.2171 21962TIP3 H120509 7.967 5.499 1.724 0.4594 0.1866 1.9194 21962TIP3 H220510 7.822 5.458 1.735 0.2364 0.0056 -0.8244 21963TIP3 OH220511 6.047 8.509 20.728 -0.2296 -0.2216 0.0883 21963TIP3 H120512 6.104 8.580 20.699 1.2628 -1.2027 0.4625 21963TIP3 H220513 5.960 8.548 20.733 0.3373 1.2507 -0.8461 21964TIP3 OH220514 9.793 9.667 3.093 0.1682 0.1256 -0.7790 21964TIP3 H120515 9.773 9.679 3.186 1.7150 -0.0896 -0.3917 21964TIP3 H220516 9.850 9.590 3.091 1.3700 1.0124 -1.7261 21965TIP3 OH220517 10.647 3.515 1.648 -0.2382 -0.1880 -0.4936 21965TIP3 H120518 10.680 3.585 1.591 -1.5896 1.4371 0.6398 21965TIP3 H220519 10.605 3.561 1.721 -1.6889 -2.1697 -0.0005 21966TIP3 OH220520 8.870 1.495 19.148 0.1012 0.6886 -0.7180 21966TIP3 H120521 8.797 1.553 19.125 0.0505 1.3853 0.9967 21966TIP3 H220522 8.885 1.442 19.070 -0.3921 2.4672 -2.0927 21967TIP3 OH220523 10.783 8.761 20.406 0.6384 0.2670 0.6312 21967TIP3 H120524 10.821 8.698 20.346 -0.9056 -1.0391 0.9470 21967TIP3 H220525 10.807 8.847 20.370 2.0329 -0.4888 -0.2983 21968TIP3 OH220526 9.408 10.598 19.728 0.3651 -0.1081 -0.5361 21968TIP3 H120527 9.381 10.638 19.645 0.3809 0.6394 -0.1870 21968TIP3 H220528 9.383 10.662 19.795 -0.9350 -1.2939 0.1760 21969TIP3 OH220529 2.515 10.204 2.434 0.0375 0.2131 0.2658 21969TIP3 H120530 2.490 10.227 2.523 -1.0407 1.3189 -0.3074 21969TIP3 H220531 2.528 10.288 2.390 -3.4420 -0.0866 -1.7173 21970TIP3 OH220532 7.331 2.099 22.146 0.3589 -0.1779 0.5468 21970TIP3 H120533 7.421 2.098 22.113 -0.3713 0.8001 -1.7298 21970TIP3 H220534 7.312 2.192 22.159 -0.5886 -0.2954 0.0826 21971TIP3 OH220535 5.165 4.125 22.010 0.1112 -0.3730 0.0609 21971TIP3 H120536 5.153 4.040 22.052 -1.1464 -0.8122 -1.1292 21971TIP3 H220537 5.150 4.108 21.917 1.6172 0.8160 -0.4358 21972TIP3 OH220538 5.354 7.875 0.728 0.4859 -0.0940 -0.0427 21972TIP3 H120539 5.369 7.787 0.763 1.1463 -1.0920 -2.6208 21972TIP3 H220540 5.297 7.916 0.792 0.9529 -2.0482 1.7468 21973TIP3 OH220541 11.165 6.290 20.042 0.0993 -0.4129 -0.1088 21973TIP3 H120542 11.193 6.202 20.017 -0.0286 -0.2993 -0.6667 21973TIP3 H220543 11.189 6.345 19.967 2.7826 0.5612 1.3403 21974TIP3 OH220544 10.718 4.767 1.339 -0.3399 0.5095 0.5943 21974TIP3 H120545 10.810 4.791 1.327 -0.3825 -0.0030 -1.0175 21974TIP3 H220546 10.721 4.681 1.382 0.0839 -0.8628 -1.9371 21975TIP3 OH220547 1.889 6.969 1.417 -0.3420 0.3193 0.4806 21975TIP3 H120548 1.971 7.015 1.396 -0.3357 -0.6547 -2.0421 21975TIP3 H220549 1.828 6.998 1.349 -1.0503 -1.4801 0.2983 21976TIP3 OH220550 4.716 4.683 3.372 -0.1368 -0.0352 -0.6814 21976TIP3 H120551 4.754 4.596 3.385 1.3478 0.8927 1.9780 21976TIP3 H220552 4.672 4.677 3.287 0.3698 -3.1828 -0.8611 21977TIP3 OH220553 7.391 5.913 20.943 -0.1415 -0.7737 0.1491 21977TIP3 H120554 7.400 5.906 20.848 2.0176 -0.8039 0.3027 21977TIP3 H220555 7.441 5.991 20.966 0.6738 -1.6368 1.3974 21978TIP3 OH220556 7.889 6.430 20.636 0.0500 0.3067 -0.0670 21978TIP3 H120557 7.815 6.389 20.680 0.5043 -0.5760 -0.1089 21978TIP3 H220558 7.850 6.499 20.582 -0.6709 0.2976 0.4282 21979TIP3 OH220559 11.479 2.083 1.325 0.1731 -0.4835 0.1552 21979TIP3 H120560 11.529 2.050 1.250 -1.6792 -1.6491 -0.6268 21979TIP3 H220561 11.460 2.005 1.378 -1.3960 -0.1856 0.0635 21980TIP3 OH220562 5.525 1.539 22.262 -0.1719 -0.1180 0.3226 21980TIP3 H120563 5.602 1.576 22.218 -1.1274 0.3582 -1.0007 21980TIP3 H220564 5.528 1.446 22.240 1.1775 -0.5679 2.0852 21981TIP3 OH220565 2.362 5.946 2.808 -0.2044 0.6788 0.0837 21981TIP3 H120566 2.435 6.002 2.834 -0.4313 2.0037 -1.9099 21981TIP3 H220567 2.402 5.876 2.757 0.0292 -0.8307 2.2127 21982TIP3 OH220568 3.785 5.090 3.376 0.5972 0.3769 -0.7666 21982TIP3 H120569 3.841 5.102 3.452 -1.5008 0.7687 0.8168 21982TIP3 H220570 3.744 5.176 3.363 -1.3588 -0.4291 -0.3478 21983TIP3 OH220571 0.096 1.623 2.745 0.8530 -0.8147 -0.2075 21983TIP3 H120572 0.005 1.593 2.752 0.3630 0.7910 0.7171 21983TIP3 H220573 0.128 1.582 2.664 -0.8359 -1.0454 -0.8018 21984TIP3 OH220574 10.833 4.903 19.143 -0.3775 -0.6424 -0.2738 21984TIP3 H120575 10.772 4.975 19.129 0.0689 -0.2049 -0.0309 21984TIP3 H220576 10.862 4.879 19.055 -1.3290 -1.2487 -0.4377 21985TIP3 OH220577 1.372 7.683 3.075 0.1757 -0.1113 0.4168 21985TIP3 H120578 1.292 7.726 3.106 0.0866 -0.7928 1.1495 21985TIP3 H220579 1.350 7.655 2.986 -0.2649 0.0427 0.4744 21986TIP3 OH220580 6.238 7.338 19.239 0.1219 -0.4935 0.0282 21986TIP3 H120581 6.190 7.418 19.257 1.5030 0.1157 1.2138 21986TIP3 H220582 6.200 7.273 19.298 -0.2999 -0.4517 -0.1922 21987TIP3 OH220583 0.321 7.861 20.353 0.0302 -0.6967 -0.2834 21987TIP3 H120584 0.329 7.814 20.436 -1.9622 -2.2813 -0.9036 21987TIP3 H220585 0.404 7.907 20.344 -0.0285 0.2749 2.9781 21988TIP3 OH220586 6.876 1.282 20.765 0.1695 -0.3078 -0.3196 21988TIP3 H120587 6.890 1.268 20.858 -0.0265 0.1662 -0.2136 21988TIP3 H220588 6.926 1.213 20.722 -0.5022 -1.1050 0.1635 21989TIP3 OH220589 11.501 11.176 20.440 0.2587 -0.1883 0.3736 21989TIP3 H120590 11.592 11.193 20.412 0.4343 0.6020 1.3550 21989TIP3 H220591 11.451 11.249 20.403 -0.0612 -0.8427 -0.5098 21990TIP3 OH220592 9.773 6.106 22.013 -0.2236 -0.1117 -0.1963 21990TIP3 H120593 9.850 6.119 22.069 -0.8789 -1.5265 1.1046 21990TIP3 H220594 9.701 6.095 22.074 -1.0303 -1.3609 -1.3251 21991TIP3 OH220595 6.338 9.563 2.557 -0.6230 0.0234 0.1006 21991TIP3 H120596 6.359 9.656 2.566 0.0936 -0.1600 0.3628 21991TIP3 H220597 6.378 9.537 2.474 -0.6007 -0.1123 0.1533 21992TIP3 OH220598 0.784 8.789 20.477 -0.6895 0.2386 -0.0289 21992TIP3 H120599 0.714 8.852 20.459 0.7268 1.9350 0.0697 21992TIP3 H220600 0.798 8.744 20.394 -0.8172 1.0635 -0.5175 21993TIP3 OH220601 6.558 5.330 2.725 -0.2171 -0.1635 0.1992 21993TIP3 H120602 6.490 5.301 2.663 0.0076 1.0987 -0.6652 21993TIP3 H220603 6.540 5.422 2.739 0.2609 -0.2393 1.3827 21994TIP3 OH220604 5.194 7.167 21.882 0.0474 -0.0367 -0.1752 21994TIP3 H120605 5.244 7.087 21.867 0.0855 0.1874 -1.3363 21994TIP3 H220606 5.140 7.177 21.803 -0.0698 0.9872 0.0206 21995TIP3 OH220607 0.966 2.329 20.958 -0.3166 0.4058 0.3274 21995TIP3 H120608 1.002 2.322 21.047 -0.8262 -1.5661 0.4226 21995TIP3 H220609 0.874 2.354 20.972 -0.5464 -0.4501 0.4061 21996TIP3 OH220610 11.369 2.061 22.124 -0.0114 0.1105 -0.0841 21996TIP3 H120611 11.313 2.114 22.180 0.4768 -1.0297 1.5300 21996TIP3 H220612 11.395 1.986 22.178 2.2119 0.0532 -1.1021 21997TIP3 OH220613 10.775 2.410 0.250 0.0617 0.0572 -0.0014 21997TIP3 H120614 10.783 2.419 0.345 2.2478 -1.0396 -0.0258 21997TIP3 H220615 10.754 2.499 0.220 -1.6064 0.2468 1.5326 21998TIP3 OH220616 7.283 0.858 21.232 -0.2767 0.2578 -0.4360 21998TIP3 H120617 7.224 0.801 21.282 -0.8276 -1.5526 -2.9333 21998TIP3 H220618 7.245 0.860 21.144 1.9392 1.2654 -1.4460 21999TIP3 OH220619 5.731 1.814 22.480 0.0028 -0.5150 0.2269 21999TIP3 H120620 5.680 1.894 22.468 -2.1073 -2.1237 -3.4078 21999TIP3 H220621 5.687 1.769 22.553 -1.0925 0.0456 -0.0586 22000TIP3 OH220622 2.662 11.351 21.044 0.4496 -0.0447 -0.4663 22000TIP3 H120623 2.745 11.315 21.010 0.5468 -0.8312 0.5597 22000TIP3 H220624 2.632 11.286 21.107 0.6648 1.6815 1.5317 22001TIP3 OH220625 1.579 3.861 2.368 -0.4219 -0.6073 0.3264 22001TIP3 H120626 1.672 3.876 2.385 -0.5724 1.4747 -0.3906 22001TIP3 H220627 1.534 3.927 2.420 -1.3860 -0.4119 -0.7204 22002TIP3 OH220628 8.351 10.541 22.393 0.2390 0.6548 0.6447 22002TIP3 H120629 8.411 10.567 22.322 1.1449 -0.2469 1.0554 22002TIP3 H220630 8.336 10.448 22.377 -0.5537 0.7325 0.9291 22003TIP3 OH220631 0.792 0.552 22.202 0.2287 -0.0205 0.4607 22003TIP3 H120632 0.822 0.486 22.264 -0.9397 0.5833 1.7270 22003TIP3 H220633 0.828 0.634 22.236 -0.8140 0.3801 0.6282 22004TIP3 OH220634 4.484 4.196 1.464 0.6294 -0.0138 -0.1251 22004TIP3 H120635 4.443 4.271 1.506 1.4941 -0.3878 1.4765 22004TIP3 H220636 4.551 4.234 1.407 0.5636 0.4518 0.1035 22005TIP3 OH220637 2.718 6.455 1.120 -0.0091 -0.0858 0.3233 22005TIP3 H120638 2.765 6.375 1.098 1.4285 0.5326 1.0441 22005TIP3 H220639 2.783 6.511 1.161 -0.8233 1.7139 -0.7186 22006TIP3 OH220640 5.242 3.279 20.676 0.3478 0.4173 0.1121 22006TIP3 H120641 5.272 3.190 20.694 -0.1877 0.1950 -0.0507 22006TIP3 H220642 5.150 3.279 20.705 0.5053 1.0772 0.6298 22007TIP3 OH220643 9.354 4.364 1.711 -0.3780 0.2012 0.1899 22007TIP3 H120644 9.426 4.312 1.747 0.1788 0.3836 -0.6258 22007TIP3 H220645 9.347 4.440 1.768 -0.4024 -0.1749 0.6912 22008TIP3 OH220646 9.527 3.032 21.223 -0.7048 -0.8830 -0.0477 22008TIP3 H120647 9.463 2.971 21.260 -2.1059 0.7773 0.3935 22008TIP3 H220648 9.526 3.014 21.129 -1.1634 -1.4900 0.0683 22009TIP3 OH220649 7.472 5.187 0.201 0.2637 0.4073 -0.6192 22009TIP3 H120650 7.562 5.215 0.189 0.5161 0.1380 0.4799 22009TIP3 H220651 7.422 5.268 0.207 0.8363 0.6765 1.4812 22010TIP3 OH220652 2.729 9.407 21.749 -0.1201 -0.5374 0.2031 22010TIP3 H120653 2.697 9.351 21.677 -1.3207 -1.7496 1.6111 22010TIP3 H220654 2.775 9.346 21.807 -1.8140 -0.1937 1.9930 22011TIP3 OH220655 6.986 3.304 19.690 0.1922 -0.5464 -0.3222 22011TIP3 H120656 6.987 3.261 19.604 -2.9164 0.3045 -0.9327 22011TIP3 H220657 6.925 3.251 19.742 0.0838 0.3601 0.5050 22012TIP3 OH220658 6.059 7.023 2.654 0.8139 0.4661 0.0877 22012TIP3 H120659 6.011 7.070 2.586 -0.6825 1.6993 1.8886 22012TIP3 H220660 6.145 7.064 2.655 1.2405 -0.2883 -1.7202 22013TIP3 OH220661 8.200 9.385 0.841 0.1975 0.7652 0.3972 22013TIP3 H120662 8.105 9.374 0.850 0.4073 -2.6055 -0.1679 22013TIP3 H220663 8.237 9.323 0.904 2.0773 2.2508 0.8424 22014TIP3 OH220664 6.498 3.598 1.174 0.0289 -0.1341 -0.5399 22014TIP3 H120665 6.473 3.684 1.140 -0.6440 0.8328 2.1533 22014TIP3 H220666 6.421 3.543 1.158 -0.0627 0.1336 -1.0353 22015TIP3 OH220667 5.636 0.502 19.300 -0.2516 0.0551 -0.3371 22015TIP3 H120668 5.613 0.423 19.350 0.4283 -1.0466 -1.7002 22015TIP3 H220669 5.731 0.498 19.293 -0.0600 1.8053 0.8221 22016TIP3 OH220670 7.092 4.791 3.673 0.0896 -0.1112 -0.3653 22016TIP3 H120671 7.175 4.783 3.721 -1.3084 -2.7078 1.9120 22016TIP3 H220672 7.072 4.702 3.644 -1.5046 0.6119 -1.6791 22017TIP3 OH220673 9.035 5.577 20.807 0.0545 -0.2794 -0.4132 22017TIP3 H120674 8.942 5.595 20.799 0.0127 0.3462 1.1571 22017TIP3 H220675 9.041 5.501 20.866 0.5426 -0.2762 -0.4483 22018TIP3 OH220676 7.242 5.126 2.876 0.1486 -0.1043 0.0653 22018TIP3 H120677 7.274 5.117 2.786 -0.8678 -1.9459 -0.1657 22018TIP3 H220678 7.317 5.103 2.931 0.7611 0.9739 -0.2970 22019TIP3 OH220679 9.093 10.624 22.309 -0.3643 0.9674 0.3380 22019TIP3 H120680 9.115 10.713 22.337 0.9681 0.5792 0.6017 22019TIP3 H220681 9.050 10.585 22.386 0.7189 0.8104 0.8860 22020TIP3 OH220682 1.836 7.136 0.702 0.0957 -0.0840 -0.3039 22020TIP3 H120683 1.852 7.176 0.788 1.1881 -1.0718 -0.0277 22020TIP3 H220684 1.805 7.048 0.723 -4.9018 1.2412 -0.8039 22021TIP3 OH220685 11.310 1.294 1.875 -0.0561 -0.3276 0.0856 22021TIP3 H120686 11.303 1.208 1.834 0.4002 -0.3160 -0.0145 22021TIP3 H220687 11.292 1.277 1.968 0.4271 -0.5955 0.1345 22022TIP3 OH220688 4.514 5.931 21.277 -0.0013 0.2965 -0.0156 22022TIP3 H120689 4.453 5.998 21.245 0.1165 1.0026 1.1706 22022TIP3 H220690 4.526 5.872 21.203 -3.3957 -0.8192 0.1694 22023TIP3 OH220691 11.448 4.482 0.335 -0.7223 0.0403 0.0987 22023TIP3 H120692 11.402 4.420 0.279 -0.9143 -0.3239 0.6574 22023TIP3 H220693 11.540 4.456 0.329 -0.7373 0.0244 -0.0712 22024TIP3 OH220694 6.159 1.364 1.564 -0.6224 -0.0447 -0.1668 22024TIP3 H120695 6.160 1.399 1.653 -0.8700 -0.9356 0.1964 22024TIP3 H220696 6.122 1.435 1.511 -0.3687 0.5342 0.4166 22025TIP3 OH220697 8.576 3.221 21.497 0.2765 -0.5649 0.4202 22025TIP3 H120698 8.614 3.297 21.541 1.0499 0.8020 -2.3698 22025TIP3 H220699 8.551 3.253 21.410 1.7460 -3.7053 -1.3698 22026TIP3 OH220700 7.944 8.816 20.366 0.2432 -0.0094 0.1736 22026TIP3 H120701 7.893 8.852 20.439 -0.7936 -0.3634 -0.3580 22026TIP3 H220702 8.034 8.820 20.397 -0.2638 -1.5214 2.1085 22027TIP3 OH220703 10.669 0.084 20.558 0.2875 0.2271 -0.1947 22027TIP3 H120704 10.619 0.092 20.477 0.2033 -0.5376 -0.2247 22027TIP3 H220705 10.640 0.001 20.596 1.0389 0.1063 0.1245 22028TIP3 OH220706 1.523 2.264 21.144 0.2384 -0.1896 -0.0825 22028TIP3 H120707 1.598 2.216 21.109 1.3288 1.0865 0.4073 22028TIP3 H220708 1.508 2.227 21.231 1.9084 1.1588 0.8289 22029TIP3 OH220709 4.701 10.466 20.584 0.1354 -0.1063 -1.0044 22029TIP3 H120710 4.794 10.487 20.572 0.3127 -0.3636 -0.0972 22029TIP3 H220711 4.692 10.443 20.676 -0.6260 -1.1411 -1.3111 22030TIP3 OH220712 10.516 3.162 0.387 0.4445 -0.1436 -0.0218 22030TIP3 H120713 10.604 3.130 0.408 0.3313 0.2081 1.0211 22030TIP3 H220714 10.458 3.087 0.406 0.4024 -0.0081 0.3950 22031TIP3 OH220715 9.043 4.133 21.996 -0.0404 0.2796 0.0172 22031TIP3 H120716 8.968 4.109 21.942 0.0611 1.6539 -0.7853 22031TIP3 H220717 9.052 4.061 22.058 -0.8754 -0.7945 -1.0566 22032TIP3 OH220718 3.084 5.447 1.830 -0.1068 0.3904 -0.2156 22032TIP3 H120719 3.013 5.426 1.890 0.5232 -0.6500 0.2092 22032TIP3 H220720 3.045 5.503 1.764 -1.8364 -1.6994 -1.0939 22033TIP3 OH220721 4.284 6.896 21.774 0.1780 -0.3483 -0.3178 22033TIP3 H120722 4.336 6.818 21.757 0.0457 -1.0164 2.0159 22033TIP3 H220723 4.311 6.958 21.706 1.8516 -1.6876 -0.9468 22034TIP3 OH220724 0.884 0.986 0.442 0.6096 -0.3215 -0.1115 22034TIP3 H120725 0.975 0.957 0.439 1.0818 0.8859 1.3444 22034TIP3 H220726 0.833 0.905 0.435 1.7133 -0.9199 -2.3009 22035TIP3 OH220727 2.744 10.429 0.191 0.2561 0.1037 0.0794 22035TIP3 H120728 2.670 10.380 0.227 1.0245 -0.6008 0.7527 22035TIP3 H220729 2.755 10.393 0.102 2.0049 -2.4325 1.1971 22036TIP3 OH220730 4.644 10.724 20.480 0.1733 -0.0884 -0.2235 22036TIP3 H120731 4.682 10.653 20.532 0.9919 -0.9949 -1.9827 22036TIP3 H220732 4.622 10.683 20.397 1.2499 1.8450 -1.5230 22037TIP3 OH220733 6.788 9.472 3.153 0.0053 0.0198 -0.4268 22037TIP3 H120734 6.858 9.417 3.188 -0.9899 -1.1413 -0.1930 22037TIP3 H220735 6.813 9.487 3.061 0.7285 -0.0779 -0.2522 22038TIP3 OH220736 3.870 10.784 21.970 0.7593 0.1371 0.4367 22038TIP3 H120737 3.907 10.859 21.923 -0.7871 1.7153 1.5584 22038TIP3 H220738 3.782 10.814 21.995 0.8271 -1.3288 2.6450 22039TIP3 OH220739 11.474 3.166 1.682 0.5621 -0.3903 -0.2185 22039TIP3 H120740 11.519 3.212 1.754 1.2676 0.4222 -1.1473 22039TIP3 H220741 11.451 3.236 1.620 -0.0468 -1.0766 -0.7819 22040TIP3 OH220742 0.646 10.397 1.309 -0.5601 0.0390 0.1781 22040TIP3 H120743 0.652 10.476 1.363 -0.2673 -0.2710 0.6036 22040TIP3 H220744 0.730 10.393 1.264 -0.2370 -0.4893 0.8090 22041TIP3 OH220745 7.417 5.126 21.443 0.1226 0.1875 -0.1622 22041TIP3 H120746 7.442 5.209 21.484 1.3860 -0.2122 -0.0668 22041TIP3 H220747 7.394 5.069 21.516 -3.1597 1.1262 -0.3229 22042TIP3 OH220748 8.022 6.581 1.434 0.0511 -0.2739 -0.0524 22042TIP3 H120749 8.005 6.602 1.342 1.4406 0.0952 -0.2493 22042TIP3 H220750 8.091 6.515 1.431 -1.0592 -1.5065 0.7048 22043TIP3 OH220751 5.986 7.690 3.367 -0.4792 -0.4141 -0.2413 22043TIP3 H120752 5.905 7.738 3.350 0.1263 1.0144 0.7216 22043TIP3 H220753 5.994 7.690 3.463 1.0696 0.2108 -0.3425 22044TIP3 OH220754 9.705 5.843 20.910 -0.3349 -0.3342 0.5039 22044TIP3 H120755 9.719 5.910 20.976 -0.5546 1.5922 -1.2881 22044TIP3 H220756 9.768 5.774 20.931 2.1684 1.8427 0.6534 22045TIP3 OH220757 9.855 7.154 0.897 -0.0840 -0.1567 0.1586 22045TIP3 H120758 9.891 7.130 0.983 -0.3459 0.5216 0.4640 22045TIP3 H220759 9.766 7.185 0.915 0.5362 1.9541 -0.0537 22046TIP3 OH220760 2.572 6.518 0.043 0.5377 -0.2905 -0.2086 22046TIP3 H120761 2.546 6.608 0.020 1.9880 0.2017 -0.0631 22046TIP3 H220762 2.645 6.499 -0.016 0.4194 -1.2767 -0.0448 22047TIP3 OH220763 10.389 9.429 2.442 0.0568 0.2235 0.3588 22047TIP3 H120764 10.463 9.421 2.503 -0.2971 0.8051 0.8707 22047TIP3 H220765 10.328 9.360 2.469 -0.1860 0.6047 0.7868 22048TIP3 OH220766 6.261 9.082 1.890 0.2546 -0.6871 -0.7144 22048TIP3 H120767 6.225 9.096 1.978 -0.1765 -1.9734 -0.6746 22048TIP3 H220768 6.337 9.026 1.904 2.2739 1.8107 -0.8244 22049TIP3 OH220769 2.132 7.726 18.998 0.3342 -0.0370 -0.8707 22049TIP3 H120770 2.206 7.754 19.052 -1.3714 1.4360 0.8478 22049TIP3 H220771 2.132 7.630 19.005 2.7733 -0.1890 -1.9678 22050TIP3 OH220772 8.889 3.519 21.932 -0.1641 -0.1966 0.0036 22050TIP3 H120773 8.983 3.498 21.932 -0.2256 -0.6725 -1.7506 22050TIP3 H220774 8.846 3.434 21.920 -0.7683 0.1119 -0.0318 22051TIP3 OH220775 4.655 0.864 2.614 0.4725 -0.1736 0.1123 22051TIP3 H120776 4.634 0.804 2.685 0.5728 -0.5130 -0.1432 22051TIP3 H220777 4.671 0.948 2.657 -1.5793 0.1685 0.3171 22052TIP3 OH220778 8.836 -0.005 20.679 -0.3792 -0.1201 0.3998 22052TIP3 H120779 8.761 -0.001 20.737 -0.6896 -0.3367 0.0205 22052TIP3 H220780 8.806 0.037 20.598 0.5642 1.6885 0.9440 22053TIP3 OH220781 6.163 10.492 2.063 -0.3677 -0.5380 -0.2561 22053TIP3 H120782 6.164 10.523 2.154 -0.2960 -0.9408 -0.1197 22053TIP3 H220783 6.073 10.510 2.033 -0.2310 0.1290 -0.2947 22054TIP3 OH220784 10.001 0.163 22.169 -0.0437 -0.7640 -0.8570 22054TIP3 H120785 10.018 0.082 22.217 -0.9868 -0.0402 0.7770 22054TIP3 H220786 9.953 0.218 22.230 -1.5665 0.1268 -2.7287 22055TIP3 OH220787 6.654 5.769 4.660 0.2687 -0.4535 0.0558 22055TIP3 H120788 6.688 5.851 4.623 -0.5974 -1.2244 -2.7097 22055TIP3 H220789 6.562 5.769 4.636 -0.3927 -1.0648 2.3684 22056TIP3 OH220790 11.451 1.081 19.480 0.0291 0.2762 0.2380 22056TIP3 H120791 11.461 0.991 19.449 -0.7050 0.8460 -1.8043 22056TIP3 H220792 11.363 1.107 19.452 1.2405 2.5454 -1.7919 22057TIP3 OH220793 10.513 3.641 20.992 -0.2686 -0.1109 -0.2674 22057TIP3 H120794 10.553 3.561 20.960 0.1680 0.9047 -2.4172 22057TIP3 H220795 10.419 3.630 20.976 -0.0837 0.2707 -1.7665 22058TIP3 OH220796 3.118 6.296 20.435 -0.3365 -0.1417 0.3017 22058TIP3 H120797 3.072 6.219 20.468 -0.7377 0.1301 0.3772 22058TIP3 H220798 3.101 6.364 20.499 -0.1709 0.0746 0.1161 22059TIP3 OH220799 0.826 10.692 22.467 0.7977 -0.5916 0.4000 22059TIP3 H120800 0.773 10.705 22.545 1.3186 -1.8450 0.9969 22059TIP3 H220801 0.911 10.730 22.488 0.5490 0.2285 -0.0546 22060TIP3 OH220802 7.770 5.419 0.320 0.5345 0.7470 0.0540 22060TIP3 H120803 7.708 5.389 0.386 1.6062 -0.6757 0.4764 22060TIP3 H220804 7.744 5.509 0.300 -1.6485 0.1865 0.1869 22061TIP3 OH220805 9.980 6.510 21.654 0.1162 0.1155 0.0340 22061TIP3 H120806 10.043 6.569 21.612 1.7390 -0.7754 1.1097 22061TIP3 H220807 9.925 6.568 21.706 -0.5975 1.0097 -1.6330 22062TIP3 OH220808 5.171 8.798 1.437 0.2781 0.4211 -0.2287 22062TIP3 H120809 5.167 8.838 1.350 -1.1187 -0.1904 -0.4668 22062TIP3 H220810 5.263 8.776 1.449 0.5199 0.6997 -1.4687 22063TIP3 OH220811 7.437 8.619 3.239 -0.0678 -0.1961 -0.0163 22063TIP3 H120812 7.507 8.679 3.264 -1.1408 0.6143 1.2201 22063TIP3 H220813 7.418 8.641 3.148 -0.0350 0.9757 0.2377 22064TIP3 OH220814 11.214 6.092 21.653 0.6765 -0.4306 -0.5147 22064TIP3 H120815 11.152 6.160 21.682 0.0496 -1.5632 0.9239 22064TIP3 H220816 11.288 6.100 21.713 1.8180 0.6706 -2.0004 22065TIP3 OH220817 8.062 10.246 0.420 0.4314 -0.4817 0.3248 22065TIP3 H120818 8.011 10.214 0.495 0.7721 -0.1043 0.7205 22065TIP3 H220819 8.127 10.178 0.404 -0.7069 -1.3742 -0.7210 22066TIP3 OH220820 8.291 3.477 2.702 -0.4409 -0.5409 -0.3656 22066TIP3 H120821 8.323 3.388 2.688 0.3540 -0.3334 0.0731 22066TIP3 H220822 8.319 3.525 2.624 -0.0271 -0.4561 -0.1678 22067TIP3 OH220823 5.474 0.658 2.767 0.0076 0.0216 0.3023 22067TIP3 H120824 5.569 0.673 2.762 0.0132 -0.2957 -0.7788 22067TIP3 H220825 5.462 0.603 2.845 0.8089 -0.6267 -0.0176 22068TIP3 OH220826 1.346 8.718 -0.011 0.3388 -0.0659 -0.0794 22068TIP3 H120827 1.406 8.648 -0.035 -0.6646 -1.2598 0.8133 22068TIP3 H220828 1.383 8.755 0.070 0.9044 0.5117 -0.5879 22069TIP3 OH220829 6.794 7.968 21.892 0.3254 -0.6468 0.1426 22069TIP3 H120830 6.835 7.882 21.897 -2.1320 -1.8744 1.5853 22069TIP3 H220831 6.700 7.949 21.894 -0.3767 1.9862 -2.0024 22070TIP3 OH220832 3.168 4.068 0.167 0.0632 -0.0989 0.4121 22070TIP3 H120833 3.111 3.995 0.190 1.5665 -0.9394 1.6724 22070TIP3 H220834 3.193 4.107 0.251 -0.1620 1.4700 -0.2048 22071TIP3 OH220835 5.556 1.499 1.046 -0.2005 0.5935 0.0686 22071TIP3 H120836 5.527 1.526 0.959 0.5312 -0.4062 -0.5067 22071TIP3 H220837 5.505 1.420 1.064 -0.9179 1.2245 0.9008 22072TIP3 OH220838 3.436 8.874 1.791 0.1669 -0.1865 -0.1917 22072TIP3 H120839 3.408 8.874 1.699 -0.8826 2.7921 0.0029 22072TIP3 H220840 3.413 8.787 1.824 0.6722 -1.3691 -2.7340 22073TIP3 OH220841 3.624 0.138 1.684 -0.4507 -0.2600 -0.3756 22073TIP3 H120842 3.636 0.144 1.589 -0.1381 0.8134 -0.2738 22073TIP3 H220843 3.656 0.050 1.706 0.3673 -0.1616 -1.1313 22074TIP3 OH220844 0.472 3.422 3.951 0.1361 -0.1353 -0.0121 22074TIP3 H120845 0.563 3.393 3.946 0.3628 0.5271 0.2169 22074TIP3 H220846 0.420 3.342 3.941 0.7418 -0.4858 -0.3322 22075TIP3 OH220847 11.043 5.006 19.707 -0.7003 0.2453 0.5543 22075TIP3 H120848 11.116 5.018 19.646 -1.6495 0.8313 -0.4942 22075TIP3 H220849 11.025 4.912 19.705 0.4127 -0.0054 1.3068 22076TIP3 OH220850 3.569 10.395 0.776 -0.3958 -0.1221 0.0755 22076TIP3 H120851 3.490 10.349 0.748 -0.1451 -0.1752 -0.5720 22076TIP3 H220852 3.538 10.466 0.831 -0.8086 -0.9015 0.8712 22077TIP3 OH220853 6.780 1.384 22.124 0.5053 0.2546 -0.1463 22077TIP3 H120854 6.710 1.331 22.162 -0.7165 0.8188 -1.5358 22077TIP3 H220855 6.747 1.412 22.039 1.4625 2.5095 0.1426 22078TIP3 OH220856 7.700 1.820 1.388 -0.2271 -0.2004 -0.3032 22078TIP3 H120857 7.685 1.779 1.473 3.2361 -1.1907 -0.0007 22078TIP3 H220858 7.725 1.747 1.330 -0.5831 0.6928 -1.6403 22079TIP3 OH220859 6.516 8.553 2.281 0.5861 -0.2926 -0.6431 22079TIP3 H120860 6.545 8.557 2.190 -1.1624 0.0923 -1.2105 22079TIP3 H220861 6.504 8.644 2.307 -0.2419 -0.4423 -0.4782 22080TIP3 OH220862 8.516 7.723 2.423 -0.4315 0.8523 0.1163 22080TIP3 H120863 8.450 7.715 2.354 0.2065 2.5071 -0.7408 22080TIP3 H220864 8.538 7.632 2.446 -1.0749 0.2726 -1.4425 22081TIP3 OH220865 0.528 6.121 19.457 -0.6015 0.0411 0.5625 22081TIP3 H120866 0.551 6.038 19.416 0.5671 0.2544 0.7293 22081TIP3 H220867 0.601 6.139 19.516 0.6374 2.5442 -1.5205 22082TIP3 OH220868 4.165 0.268 19.415 -0.1606 -0.5014 0.0946 22082TIP3 H120869 4.110 0.226 19.349 -1.5739 -2.5081 2.3808 22082TIP3 H220870 4.104 0.310 19.475 0.7868 -1.7748 2.0609 22083TIP3 OH220871 10.774 1.906 0.198 -0.2782 -0.2480 -0.0489 22083TIP3 H120872 10.814 1.868 0.119 0.4860 -0.1583 0.2814 22083TIP3 H220873 10.681 1.911 0.178 -0.0291 0.2819 -1.1671 22084TIP3 OH220874 0.648 9.744 0.614 -0.6603 0.2534 0.3472 22084TIP3 H120875 0.597 9.789 0.546 0.5616 2.9212 1.0807 22084TIP3 H220876 0.593 9.748 0.692 -0.2960 1.1104 0.5718 22085TIP3 OH220877 1.307 10.267 2.558 -0.4166 0.2142 -0.4213 22085TIP3 H120878 1.313 10.255 2.653 1.6935 -0.3565 -0.5785 22085TIP3 H220879 1.387 10.228 2.523 -0.4517 1.6557 -2.3211 22086TIP3 OH220880 3.494 10.572 3.089 -0.1241 0.1620 -0.0693 22086TIP3 H120881 3.587 10.576 3.066 0.3957 -1.3692 1.5303 22086TIP3 H220882 3.471 10.479 3.078 -1.4996 0.5396 -0.5412 22087TIP3 OH220883 1.538 6.676 20.634 -0.2813 0.1834 0.4458 22087TIP3 H120884 1.629 6.679 20.662 0.8794 -2.1500 -2.5476 22087TIP3 H220885 1.540 6.706 20.543 -2.9413 2.1942 0.9033 22088TIP3 OH220886 8.101 1.426 1.730 -0.2297 0.2070 -0.3235 22088TIP3 H120887 8.150 1.436 1.812 0.0613 0.0121 -0.4743 22088TIP3 H220888 8.155 1.470 1.664 -0.7023 0.8004 -0.3262 22089TIP3 OH220889 5.557 0.258 19.396 0.0802 0.8246 0.1257 22089TIP3 H120890 5.598 0.184 19.442 -0.7887 1.2632 1.6665 22089TIP3 H220891 5.464 0.237 19.396 0.0317 0.9027 -1.3817 22090TIP3 OH220892 11.582 2.140 21.044 -0.5577 0.3395 0.8486 22090TIP3 H120893 11.547 2.111 21.128 -2.6560 0.3243 0.0485 22090TIP3 H220894 11.508 2.183 21.001 0.9721 2.0437 -0.2392 22091TIP3 OH220895 4.264 7.887 3.071 0.4020 0.2998 -0.2953 22091TIP3 H120896 4.279 7.851 3.159 0.0780 -0.2473 -0.4591 22091TIP3 H220897 4.260 7.982 3.084 0.9518 0.2609 0.1907 22092TIP3 OH220898 2.578 9.506 20.838 -0.5486 -0.8190 0.3708 22092TIP3 H120899 2.548 9.486 20.750 -1.0920 -1.8886 0.7721 22092TIP3 H220900 2.650 9.445 20.854 -0.6114 -0.8026 0.7421 22093TIP3 OH220901 9.774 7.592 3.106 -0.6618 0.1747 -1.0236 22093TIP3 H120902 9.704 7.526 3.111 -0.8837 0.4499 -0.4344 22093TIP3 H220903 9.779 7.628 3.194 0.9654 -0.5940 -0.7689 22094TIP3 OH220904 9.351 1.212 19.637 0.1166 0.0248 -0.5270 22094TIP3 H120905 9.270 1.248 19.602 0.2758 -0.3523 -1.2915 22094TIP3 H220906 9.408 1.201 19.561 0.4599 -0.8313 -0.1573 22095TIP3 OH220907 0.740 9.596 2.349 -0.1300 -0.4321 0.0366 22095TIP3 H120908 0.776 9.658 2.287 -2.6073 0.7439 -0.3483 22095TIP3 H220909 0.816 9.564 2.398 1.5471 0.6892 -1.6963 22096TIP3 OH220910 9.589 2.002 0.950 -0.0298 -0.1369 0.1412 22096TIP3 H120911 9.514 1.957 0.912 -0.0089 2.0095 -2.7667 22096TIP3 H220912 9.652 2.009 0.878 0.7874 2.6637 1.0012 22097TIP3 OH220913 3.567 10.882 20.913 0.0036 -0.3637 -0.9676 22097TIP3 H120914 3.662 10.872 20.922 -0.0845 -0.0274 0.5018 22097TIP3 H220915 3.537 10.796 20.881 0.8386 -0.3055 -1.9854 22098TIP3 OH220916 9.514 9.423 3.012 -0.1202 -0.6120 0.0324 22098TIP3 H120917 9.591 9.420 3.069 1.1724 -0.1541 -1.6240 22098TIP3 H220918 9.484 9.332 3.008 0.3531 -0.8067 0.6387 22099TIP3 OH220919 9.619 9.938 1.744 0.2029 0.5044 0.3766 22099TIP3 H120920 9.613 9.922 1.650 1.3195 2.8585 -0.1560 22099TIP3 H220921 9.540 9.986 1.766 -0.1696 -0.2457 0.7083 22100TIP3 OH220922 10.338 10.077 21.327 0.1963 0.2734 -0.6684 22100TIP3 H120923 10.351 9.985 21.304 0.6743 0.3529 -0.7145 22100TIP3 H220924 10.261 10.103 21.276 -1.3365 -0.7085 1.0182 22101TIP3 OH220925 2.367 4.914 3.259 0.3987 0.3182 0.9590 22101TIP3 H120926 2.404 4.995 3.226 0.5227 -0.7985 -1.9720 22101TIP3 H220927 2.275 4.935 3.276 0.0950 0.8198 -1.0423 22102TIP3 OH220928 11.109 9.152 0.010 0.1481 -0.0151 -0.5938 22102TIP3 H120929 11.096 9.067 -0.031 0.3722 0.1317 -0.9791 22102TIP3 H220930 11.048 9.153 0.084 -1.6924 0.4652 -2.0482 22103TIP3 OH220931 1.386 9.023 20.685 0.2235 -0.0296 0.1491 22103TIP3 H120932 1.435 8.988 20.760 0.1894 -0.0887 0.1442 22103TIP3 H220933 1.370 8.947 20.629 -0.7163 -0.1931 0.6135 22104TIP3 OH220934 6.654 3.280 1.831 0.6593 -0.5823 0.6145 22104TIP3 H120935 6.674 3.278 1.738 0.1586 1.0590 0.4337 22104TIP3 H220936 6.721 3.336 1.869 0.6145 -0.9050 1.1765 22105TIP3 OH220937 5.318 10.406 1.315 0.6957 -0.3122 0.1287 22105TIP3 H120938 5.291 10.316 1.331 -0.2798 -0.2890 -1.2122 22105TIP3 H220939 5.256 10.459 1.366 0.5196 -0.3687 -0.0259 22106TIP3 OH220940 2.514 0.593 20.088 -0.0340 0.4037 -0.3829 22106TIP3 H120941 2.472 0.517 20.129 -2.2268 0.6786 -1.9667 22106TIP3 H220942 2.578 0.623 20.153 0.3353 -2.2840 0.6096 22107TIP3 OH220943 1.604 0.607 20.942 0.2419 -0.4920 -0.5248 22107TIP3 H120944 1.572 0.545 21.009 -1.2454 0.5880 -0.1891 22107TIP3 H220945 1.572 0.571 20.860 1.3785 -1.3864 -0.6040 22108TIP3 OH220946 6.407 2.891 21.241 -0.4527 -0.5274 -0.4134 22108TIP3 H120947 6.483 2.875 21.297 -0.8249 -0.6000 0.0763 22108TIP3 H220948 6.438 2.871 21.153 -0.1539 -1.4202 -0.1196 22109TIP3 OH220949 1.830 8.771 2.285 -0.3506 -0.1346 0.2009 22109TIP3 H120950 1.810 8.680 2.307 0.3949 -0.4727 -0.4929 22109TIP3 H220951 1.840 8.771 2.190 -0.2855 0.6633 0.2031 22110TIP3 OH220952 1.066 2.337 2.660 -0.1540 -0.0218 0.2480 22110TIP3 H120953 0.984 2.381 2.635 -0.5084 -0.3049 0.8835 22110TIP3 H220954 1.062 2.331 2.755 -0.6463 -2.3900 0.1353 22111TIP3 OH220955 3.090 7.543 21.931 0.1393 -0.3790 1.0633 22111TIP3 H120956 3.125 7.611 21.989 -0.7460 0.4940 0.5921 22111TIP3 H220957 3.025 7.498 21.984 0.3842 -0.5522 1.2213 22112TIP3 OH220958 1.735 4.026 0.648 -0.1312 -0.0264 0.0093 22112TIP3 H120959 1.666 4.080 0.686 0.2894 0.9471 -0.5662 22112TIP3 H220960 1.748 4.061 0.560 0.4031 -0.8442 -0.2547 22113TIP3 OH220961 9.558 10.065 21.780 -0.3098 -0.6816 -0.0074 22113TIP3 H120962 9.554 10.145 21.728 0.5669 -0.0541 0.8497 22113TIP3 H220963 9.469 10.032 21.782 -0.8454 0.7381 0.3400 22114TIP3 OH220964 9.157 9.571 20.702 -0.2208 0.0501 -0.5411 22114TIP3 H120965 9.130 9.632 20.632 -0.6011 -0.6071 -0.9826 22114TIP3 H220966 9.245 9.599 20.725 -0.6906 1.2905 -0.1547 22115TIP3 OH220967 8.947 1.395 3.302 0.3250 -0.5811 0.8244 22115TIP3 H120968 8.933 1.425 3.392 -1.4184 -0.3021 0.4975 22115TIP3 H220969 8.890 1.319 3.292 -0.6705 0.2848 -0.4693 22116TIP3 OH220970 4.419 10.563 2.906 0.2224 -0.8064 -0.5367 22116TIP3 H120971 4.502 10.526 2.936 0.9022 -0.3527 -1.7943 22116TIP3 H220972 4.384 10.610 2.982 1.0374 -1.1304 0.0448 22117TIP3 OH220973 8.412 3.261 22.204 0.1771 -0.8570 0.1203 22117TIP3 H120974 8.419 3.356 22.207 2.1713 -0.9285 -0.6881 22117TIP3 H220975 8.469 3.235 22.131 -1.2613 -2.5969 -0.4551 22118TIP3 OH220976 9.536 8.384 22.527 0.0056 -0.3763 -0.1316 22118TIP3 H120977 9.568 8.395 22.438 0.5917 -0.9373 0.0069 22118TIP3 H220978 9.484 8.303 22.524 -0.2464 -0.2213 -0.0341 22119TIP3 OH220979 0.662 7.524 3.198 -0.3033 -0.4493 0.2793 22119TIP3 H120980 0.595 7.581 3.235 2.4273 3.3725 -0.0039 22119TIP3 H220981 0.698 7.478 3.273 -2.2814 -1.5930 0.5955 22120TIP3 OH220982 9.187 0.981 22.220 -0.2430 -0.2640 0.3254 22120TIP3 H120983 9.180 1.059 22.164 1.1809 0.0345 0.5418 22120TIP3 H220984 9.172 1.014 22.309 0.5862 -0.1895 0.4412 22121TIP3 OH220985 0.313 0.199 0.553 -0.3449 0.1465 -0.2572 22121TIP3 H120986 0.360 0.157 0.481 -0.1516 -0.5468 0.2600 22121TIP3 H220987 0.335 0.292 0.545 1.3218 -0.1791 0.0990 22122TIP3 OH220988 11.079 10.671 19.555 0.0851 0.3422 -0.2594 22122TIP3 H120989 10.992 10.632 19.562 0.8947 -1.5472 -0.3697 22122TIP3 H220990 11.095 10.678 19.461 0.4842 -0.3389 -0.2466 22123TIP3 OH220991 10.947 5.048 20.337 -0.4156 0.0703 0.6791 22123TIP3 H120992 10.854 5.049 20.311 -0.2274 2.0065 -0.0465 22123TIP3 H220993 10.950 5.105 20.414 -0.0440 -1.2171 1.6479 22124TIP3 OH220994 8.246 9.373 19.972 -0.2969 -0.3292 -0.3781 22124TIP3 H120995 8.245 9.466 19.993 -0.5105 -0.4902 0.3503 22124TIP3 H220996 8.260 9.329 20.056 -0.2557 -0.9577 -0.7027 22125TIP3 OH220997 9.161 0.241 21.718 -0.2352 -0.0803 -0.2631 22125TIP3 H120998 9.171 0.333 21.745 -0.8858 -0.3098 0.8518 22125TIP3 H220999 9.249 0.213 21.694 0.0957 0.6203 0.0972 22126TIP3 OH221000 4.427 11.505 2.105 -0.6975 0.2318 -0.5487 22126TIP3 H121001 4.446 11.494 2.012 0.2702 0.9131 -0.4534 22126TIP3 H221002 4.393 11.595 2.112 1.3010 0.9917 0.0181 22127TIP3 OH221003 7.032 5.124 2.508 0.1144 0.8318 0.2963 22127TIP3 H121004 7.050 5.207 2.465 -1.4910 0.2230 -1.7400 22127TIP3 H221005 6.978 5.147 2.583 1.1699 1.7424 0.8109 22128TIP3 OH221006 7.734 10.515 3.283 0.1519 0.8347 0.2574 22128TIP3 H121007 7.676 10.520 3.207 0.8977 0.4554 -0.3529 22128TIP3 H221008 7.813 10.472 3.250 0.4656 0.6033 1.2641 22129TIP3 OH221009 7.890 9.914 0.049 0.0643 0.0655 0.3234 22129TIP3 H121010 7.923 9.931 0.137 -0.5002 -0.6225 0.6833 22129TIP3 H221011 7.815 9.856 0.062 0.0240 -0.1227 -0.6206 22130TIP3 OH221012 3.794 10.675 0.536 0.0023 0.1020 0.2745 22130TIP3 H121013 3.751 10.590 0.537 -2.0247 1.0644 0.4649 22130TIP3 H221014 3.874 10.663 0.587 -0.0618 -1.7617 -0.0204 22131TIP3 OH221015 2.066 9.620 20.183 0.1377 0.0773 1.2851 22131TIP3 H121016 2.123 9.696 20.186 2.1133 -1.0932 -1.5810 22131TIP3 H221017 2.005 9.638 20.111 0.0972 -0.6629 1.1224 22132TIP3 OH221018 1.506 8.480 0.156 0.2530 0.1464 0.5972 22132TIP3 H121019 1.546 8.402 0.118 0.7686 -0.6401 2.6302 22132TIP3 H221020 1.415 8.476 0.128 0.2728 -1.2080 0.6607 22133TIP3 OH221021 3.539 3.215 21.101 0.4956 -0.0656 0.0620 22133TIP3 H121022 3.605 3.149 21.120 -1.3063 -1.6089 1.3414 22133TIP3 H221023 3.509 3.194 21.012 0.1195 -0.8433 0.3628 22134TIP3 OH221024 6.032 2.879 2.950 0.6480 -0.9285 -0.3323 22134TIP3 H121025 6.085 2.806 2.920 0.7065 -0.6719 -0.8588 22134TIP3 H221026 6.091 2.955 2.944 0.2129 -0.6351 -0.9585 22135TIP3 OH221027 9.680 11.104 19.436 0.1795 0.2093 -0.0399 22135TIP3 H121028 9.742 11.032 19.447 0.4044 0.5873 1.3860 22135TIP3 H221029 9.601 11.076 19.482 -0.5831 -0.0845 -1.4800 22136TIP3 OH221030 1.319 9.813 2.161 -0.6301 -0.4703 1.1057 22136TIP3 H121031 1.313 9.893 2.213 -2.7486 -0.4017 0.8478 22136TIP3 H221032 1.234 9.807 2.116 0.0866 -2.0058 -0.1505 22137TIP3 OH221033 0.609 1.877 0.665 0.0861 0.1952 -0.4301 22137TIP3 H121034 0.516 1.875 0.686 -0.0908 3.3461 -0.3830 22137TIP3 H221035 0.614 1.843 0.575 -1.0091 -0.5114 -0.2433 22138TIP3 OH221036 10.629 1.157 19.968 -0.0246 0.1467 -0.1433 22138TIP3 H121037 10.584 1.193 20.045 0.2988 1.8262 -0.7054 22138TIP3 H221038 10.658 1.070 19.996 -2.8000 -0.6736 0.5365 22139TIP3 OH221039 9.370 0.819 2.982 -0.3676 -0.4672 0.2766 22139TIP3 H121040 9.401 0.909 2.992 -0.3018 -0.6312 1.7076 22139TIP3 H221041 9.440 0.765 3.019 -1.2521 -0.9842 1.2535 22140TIP3 OH221042 11.185 0.830 19.355 -0.7347 0.3289 -0.4933 22140TIP3 H121043 11.247 0.876 19.298 1.4035 -1.8755 -0.1163 22140TIP3 H221044 11.167 0.748 19.309 -0.2950 -0.7521 1.1734 22141TIP3 OH221045 2.718 9.369 1.562 0.3492 -0.3206 0.5450 22141TIP3 H121046 2.647 9.432 1.547 -0.7338 -2.3505 -5.0593 22141TIP3 H221047 2.797 9.415 1.533 -0.1433 -0.7440 -1.6407 22142TIP3 OH221048 2.821 2.392 21.367 0.5542 0.2253 0.2646 22142TIP3 H121049 2.850 2.352 21.285 0.3485 0.6721 -0.0306 22142TIP3 H221050 2.858 2.481 21.364 1.7897 -0.2237 1.3284 22143TIP3 OH221051 11.503 1.628 18.876 -0.2677 -0.3815 0.3409 22143TIP3 H121052 11.525 1.653 18.787 -2.3162 -0.0823 -0.1417 22143TIP3 H221053 11.507 1.532 18.876 0.9513 -0.3368 0.2894 22144TIP3 OH221054 8.708 9.126 0.031 -0.1719 -0.1024 -0.4800 22144TIP3 H121055 8.638 9.067 0.058 0.1445 -1.1057 -1.7143 22144TIP3 H221056 8.668 9.182 -0.036 -0.5057 1.2125 0.7782 22145TIP3 OH221057 8.506 0.905 1.110 0.4910 0.3302 -0.0909 22145TIP3 H121058 8.522 0.817 1.076 -0.3349 -0.1457 0.7061 22145TIP3 H221059 8.423 0.931 1.070 0.6498 0.6730 -0.1964 22146TIP3 OH221060 8.067 4.488 1.844 -0.4637 -0.0388 -0.1305 22146TIP3 H121061 8.088 4.580 1.858 -0.0401 -0.0220 -0.8338 22146TIP3 H221062 8.075 4.448 1.930 2.7681 -0.0851 -0.3309 22147TIP3 OH221063 8.212 6.427 3.292 0.0753 -0.5611 -0.2930 22147TIP3 H121064 8.271 6.450 3.220 1.4776 -0.0142 0.9666 22147TIP3 H221065 8.199 6.332 3.284 0.3947 -0.5402 -1.1155 22148TIP3 OH221066 10.446 8.190 0.106 0.0571 -0.4173 -0.3022 22148TIP3 H121067 10.510 8.209 0.175 0.6274 -3.1040 0.0122 22148TIP3 H221068 10.376 8.254 0.120 3.2059 3.7602 -1.6283 22149TIP3 OH221069 6.513 4.078 2.810 -0.0717 0.5474 0.4579 22149TIP3 H121070 6.458 4.026 2.869 -0.0076 -0.4996 -0.3639 22149TIP3 H221071 6.455 4.147 2.778 -0.5116 0.2874 0.6779 22150TIP3 OH221072 8.768 5.777 3.050 0.0244 0.4708 0.5439 22150TIP3 H121073 8.741 5.844 2.988 -1.3862 1.0693 1.7480 22150TIP3 H221074 8.687 5.736 3.078 0.7982 -1.2214 0.4383 22151TIP3 OH221075 6.312 11.049 21.199 -0.3166 -0.2669 0.3980 22151TIP3 H121076 6.219 11.031 21.185 0.0099 0.4913 -3.9732 22151TIP3 H221077 6.352 10.963 21.204 -0.8962 -0.7244 -1.7089 22152TIP3 OH221078 9.932 2.829 0.047 0.3688 0.0270 -0.3368 22152TIP3 H121079 9.918 2.739 0.017 1.5617 -0.1748 -0.3403 22152TIP3 H221080 10.024 2.831 0.074 -0.0145 0.8675 1.0123 22153TIP3 OH221081 1.344 3.320 19.611 0.2933 0.2955 0.0920 22153TIP3 H121082 1.270 3.341 19.668 0.3916 0.7896 0.0471 22153TIP3 H221083 1.310 3.255 19.550 0.5447 -1.1913 1.4926 22154TIP3 OH221084 6.113 0.266 22.464 0.1897 0.6596 -0.0806 22154TIP3 H121085 6.153 0.189 22.504 -0.1660 0.6528 0.2679 22154TIP3 H221086 6.126 0.254 22.370 0.2744 0.2529 -0.0185 22155TIP3 OH221087 6.090 8.111 18.466 -0.3659 -0.0901 0.5773 22155TIP3 H121088 6.053 8.059 18.537 -0.1274 0.0255 0.7869 22155TIP3 H221089 6.181 8.127 18.492 -0.1916 -0.2876 0.1107 22156TIP3 OH221090 7.102 11.035 22.109 0.5688 0.0110 0.0325 22156TIP3 H121091 7.102 10.970 22.179 -1.1735 1.2396 1.2574 22156TIP3 H221092 7.010 11.052 22.092 0.8973 -0.9163 -3.2780 22157TIP3 OH221093 2.914 1.276 20.709 -0.0108 0.2117 0.1939 22157TIP3 H121094 2.907 1.266 20.804 -1.1594 -3.1137 -0.1101 22157TIP3 H221095 3.006 1.261 20.689 0.1067 0.2373 0.7182 22158TIP3 OH221096 10.571 6.160 22.267 -0.0461 0.0530 0.3062 22158TIP3 H121097 10.653 6.204 22.288 -0.3116 -0.4389 2.5360 22158TIP3 H221098 10.530 6.217 22.201 1.6143 0.7972 -0.1337 22159TIP3 OH221099 11.198 6.594 1.399 -0.4030 0.1010 -0.4062 22159TIP3 H121100 11.259 6.550 1.340 1.4707 0.3525 1.2159 22159TIP3 H221101 11.249 6.609 1.479 -2.5972 0.4118 1.0289 22160TIP3 OH221102 0.199 5.644 2.598 0.2019 -0.0056 -0.0476 22160TIP3 H121103 0.271 5.584 2.619 -0.9463 -1.8759 -1.1095 22160TIP3 H221104 0.154 5.601 2.525 -1.4225 1.5883 -0.0293 22161TIP3 OH221105 3.374 6.846 20.465 -0.3332 0.6421 0.0477 22161TIP3 H121106 3.424 6.881 20.391 -0.5176 0.3459 -0.2221 22161TIP3 H221107 3.438 6.839 20.536 -0.4864 2.3568 0.3951 22162TIP3 OH221108 9.104 6.566 1.956 0.2271 -0.2376 0.0970 22162TIP3 H121109 9.143 6.538 1.874 2.0773 1.4695 0.3336 22162TIP3 H221110 9.176 6.602 2.007 -1.3292 1.2461 1.3915 22163TIP3 OH221111 4.648 0.567 20.698 -0.1602 -0.0338 -0.7951 22163TIP3 H121112 4.684 0.576 20.609 -0.7105 -0.9789 -1.1262 22163TIP3 H221113 4.721 0.532 20.750 0.2460 0.7826 -0.8022 22164TIP3 OH221114 9.380 4.688 19.633 0.5479 0.8582 -0.1650 22164TIP3 H121115 9.320 4.720 19.566 1.0812 -0.8822 -1.5651 22164TIP3 H221116 9.355 4.597 19.647 1.0141 0.9388 1.4020 22165TIP3 OH221117 9.517 9.659 0.213 -0.1343 0.2620 -0.4627 22165TIP3 H121118 9.548 9.743 0.178 -0.5500 -0.1353 -1.8433 22165TIP3 H221119 9.535 9.664 0.307 -0.7113 2.1504 -0.4102 22166TIP3 OH221120 1.064 2.726 19.937 -0.1741 -0.4406 0.0841 22166TIP3 H121121 1.142 2.780 19.952 -2.4136 2.8587 0.8043 22166TIP3 H221122 1.049 2.731 19.843 0.1270 -0.5841 0.0271 22167TIP3 OH221123 9.614 8.944 19.565 -0.4852 0.5098 0.2718 22167TIP3 H121124 9.653 8.865 19.603 -0.2698 0.6596 0.3612 22167TIP3 H221125 9.686 9.005 19.556 -0.2100 -0.0410 -1.8172 22168TIP3 OH221126 9.965 9.107 2.485 -0.3282 0.4666 -0.2583 22168TIP3 H121127 9.901 9.119 2.415 1.2434 -0.7787 -2.0332 22168TIP3 H221128 9.914 9.093 2.564 -2.1906 2.6634 -0.9660 22169TIP3 OH221129 1.712 0.509 1.178 0.2641 0.0617 -0.0863 22169TIP3 H121130 1.714 0.589 1.126 -2.7064 -1.2380 -2.5322 22169TIP3 H221131 1.757 0.444 1.124 0.3424 -0.4994 0.6435 22170TIP3 OH221132 11.324 0.272 19.611 0.0835 0.2650 0.2058 22170TIP3 H121133 11.248 0.246 19.559 -0.1502 -1.7372 1.4289 22170TIP3 H221134 11.336 0.365 19.591 -1.2804 0.0847 -1.7356 22171TIP3 OH221135 10.116 1.338 21.277 -0.0564 0.3305 -0.1057 22171TIP3 H121136 10.095 1.407 21.341 0.6996 0.5284 -0.0607 22171TIP3 H221137 10.068 1.364 21.198 -3.1208 -1.2549 1.0462 22172TIP3 OH221138 4.794 3.127 3.751 0.5363 -0.0968 0.1012 22172TIP3 H121139 4.847 3.163 3.822 0.4420 -0.3003 0.2779 22172TIP3 H221140 4.751 3.051 3.790 0.3545 -0.1123 -0.1288 22173TIP3 OH221141 0.523 8.686 3.501 0.0588 -0.0754 0.0272 22173TIP3 H121142 0.465 8.708 3.427 1.2851 -2.5262 -1.8290 22173TIP3 H221143 0.587 8.757 3.503 -0.2253 0.2324 -1.0196 22174TIP3 OH221144 2.164 6.280 2.184 0.4462 -0.3386 0.0130 22174TIP3 H121145 2.240 6.336 2.168 0.8553 -0.3838 1.6375 22174TIP3 H221146 2.198 6.206 2.234 -0.6257 -0.4093 0.6821 22175TIP3 OH221147 1.415 4.439 21.406 -0.2862 -0.4850 0.0130 22175TIP3 H121148 1.359 4.438 21.328 1.2313 1.6349 -1.1999 22175TIP3 H221149 1.382 4.511 21.459 0.5032 -0.0370 -0.1005 22176TIP3 OH221150 5.401 3.608 21.647 -0.5414 0.4549 -0.5693 22176TIP3 H121151 5.349 3.530 21.629 -1.0415 1.3683 -3.7518 22176TIP3 H221152 5.351 3.655 21.714 -1.1355 -1.0512 0.1040 22177TIP3 OH221153 6.156 0.507 2.202 0.7502 -0.1058 -0.3660 22177TIP3 H121154 6.213 0.468 2.269 1.3079 0.5186 -0.4585 22177TIP3 H221155 6.068 0.480 2.226 0.9950 -0.2959 0.3418 22178TIP3 OH221156 5.128 9.548 0.502 0.0395 0.8451 -0.0136 22178TIP3 H121157 5.114 9.582 0.590 0.5163 2.3005 -0.4727 22178TIP3 H221158 5.040 9.531 0.468 -0.1470 0.2911 0.7189 22179TIP3 OH221159 1.562 0.728 21.940 0.6366 0.6045 -0.7050 22179TIP3 H121160 1.481 0.679 21.956 1.3535 -0.6777 -0.9411 22179TIP3 H221161 1.533 0.810 21.899 -0.6001 0.5494 0.0144 22180TIP3 OH221162 3.393 6.028 19.391 0.5516 -1.0710 -0.2233 22180TIP3 H121163 3.400 6.040 19.486 0.6732 0.7119 -0.4240 22180TIP3 H221164 3.340 5.949 19.381 -0.5297 -0.6086 1.3472 22181TIP3 OH221165 2.389 1.217 20.151 0.5284 -0.4232 -0.6499 22181TIP3 H121166 2.433 1.290 20.107 0.5329 0.5219 0.8842 22181TIP3 H221167 2.296 1.237 20.145 0.3481 -1.5112 -2.2776 22182TIP3 OH221168 10.286 11.069 20.020 -0.2424 0.0510 -0.1716 22182TIP3 H121169 10.228 11.059 20.095 -1.4747 -2.5785 -1.3387 22182TIP3 H221170 10.373 11.048 20.054 -0.6972 -0.5427 0.6522 22183TIP3 OH221171 4.575 5.872 0.197 -0.0095 -0.1096 0.2036 22183TIP3 H121172 4.640 5.850 0.264 -1.3220 0.6184 1.7856 22183TIP3 H221173 4.581 5.968 0.188 -1.6772 0.1408 1.3129 22184TIP3 OH221174 7.567 4.642 2.046 0.0371 -0.7681 0.1678 22184TIP3 H121175 7.609 4.697 2.112 0.2045 1.1907 -1.4700 22184TIP3 H221176 7.473 4.652 2.062 -0.0007 1.2532 -0.9745 22185TIP3 OH221177 3.080 5.556 21.653 -0.2276 0.2385 0.9318 22185TIP3 H121178 2.995 5.583 21.689 0.4129 1.9252 1.2646 22185TIP3 H221179 3.095 5.469 21.689 -2.3353 -0.5896 -0.0576 22186TIP3 OH221180 4.196 7.347 19.730 0.2809 -0.0683 -0.9017 22186TIP3 H121181 4.288 7.341 19.756 -0.1591 0.2158 0.8334 22186TIP3 H221182 4.170 7.436 19.754 -0.6526 -0.4153 -0.5833 22187TIP3 OH221183 3.186 7.814 20.912 0.2271 -0.0730 0.4114 22187TIP3 H121184 3.201 7.814 20.818 -1.3568 1.2451 0.0915 22187TIP3 H221185 3.230 7.893 20.944 -1.2312 0.8341 0.3240 22188TIP3 OH221186 1.065 10.457 0.576 -0.2549 0.4423 -0.2792 22188TIP3 H121187 1.008 10.406 0.518 -1.3178 0.1634 0.9717 22188TIP3 H221188 1.006 10.497 0.639 0.6515 2.5307 -0.6714 22189TIP3 OH221189 1.107 0.222 20.984 0.0409 -0.0519 -0.5159 22189TIP3 H121190 1.161 0.149 20.952 0.4133 0.3706 -0.8490 22189TIP3 H221191 1.170 0.290 21.007 -0.3620 0.5647 -1.2057 22190TIP3 OH221192 11.287 7.623 21.865 0.9420 0.0974 -0.1229 22190TIP3 H121193 11.276 7.688 21.796 -0.2735 -0.3267 -0.3694 22190TIP3 H221194 11.205 7.627 21.915 -0.1672 -2.6637 -1.4475 22191TIP3 OH221195 0.292 11.224 20.893 -0.0640 0.0875 0.4622 22191TIP3 H121196 0.354 11.211 20.965 0.1227 -1.8187 -0.0009 22191TIP3 H221197 0.209 11.243 20.936 0.1875 -0.3986 1.1773 22192TIP3 OH221198 7.054 9.901 0.134 -0.3912 0.4608 0.0489 22192TIP3 H121199 6.960 9.915 0.144 -0.2356 0.5790 1.4841 22192TIP3 H221200 7.062 9.858 0.048 -1.8881 -0.8792 0.5140 22193TIP3 OH221201 0.242 0.449 19.614 0.2662 0.3615 -0.0528 22193TIP3 H121202 0.205 0.525 19.568 -1.0840 -1.0648 -1.4384 22193TIP3 H221203 0.303 0.410 19.552 0.0652 -0.3584 0.1907 22194TIP3 OH221204 9.893 8.284 20.366 -0.1711 0.1391 0.2065 22194TIP3 H121205 9.896 8.349 20.436 -0.9075 1.7182 -1.1603 22194TIP3 H221206 9.891 8.199 20.411 -3.1171 1.1244 2.2153 22195TIP3 OH221207 10.031 4.378 19.246 0.0515 -0.5331 -0.1959 22195TIP3 H121208 10.062 4.461 19.282 -1.0352 -0.0191 -0.4283 22195TIP3 H221209 10.105 4.346 19.194 0.6142 0.0915 0.1940 22196TIP3 OH221210 2.194 10.464 21.443 0.0294 -0.0183 0.5598 22196TIP3 H121211 2.174 10.529 21.511 -0.3048 0.6154 -0.1277 22196TIP3 H221212 2.141 10.388 21.466 -0.8860 0.5675 0.4395 22197TIP3 OH221213 9.278 10.111 3.478 -0.1995 0.1082 -0.2985 22197TIP3 H121214 9.327 10.189 3.504 1.0805 -0.1199 -1.8396 22197TIP3 H221215 9.226 10.140 3.402 -0.0683 -0.4116 -0.5925 22198TIP3 OH221216 11.502 4.910 1.653 0.2189 0.1911 0.0435 22198TIP3 H121217 11.533 5.000 1.665 -1.5059 0.9595 -0.8826 22198TIP3 H221218 11.581 4.860 1.633 1.1547 1.5932 0.0516 22199TIP3 OH221219 4.292 5.904 0.249 0.0416 0.2158 0.3926 22199TIP3 H121220 4.275 5.937 0.338 0.1218 -0.3896 0.6366 22199TIP3 H221221 4.387 5.892 0.246 0.0710 0.4976 0.1277 22200TIP3 OH221222 9.576 3.300 21.854 0.5246 0.4319 -0.8545 22200TIP3 H121223 9.636 3.317 21.926 -1.7666 1.0173 1.0544 22200TIP3 H221224 9.547 3.210 21.867 -0.3137 0.7136 -0.6583 22201TIP3 OH221225 9.230 6.341 20.515 -0.0166 0.4089 0.3417 22201TIP3 H121226 9.230 6.408 20.447 0.8606 0.0932 0.0053 22201TIP3 H221227 9.323 6.331 20.538 -0.3802 1.3967 2.4946 22202TIP3 OH221228 5.973 6.530 21.307 -0.3520 -0.3618 0.2123 22202TIP3 H121229 5.998 6.451 21.259 -0.1203 -0.7126 0.8885 22202TIP3 H221230 6.023 6.600 21.266 0.3946 -0.7724 0.3867 22203TIP3 OH221231 9.764 9.762 20.820 0.5386 -0.3863 -0.8593 22203TIP3 H121232 9.808 9.778 20.736 0.3873 -1.8798 -1.2645 22203TIP3 H221233 9.687 9.709 20.798 0.9706 -1.5718 0.2773 22204TIP3 OH221234 2.632 5.541 2.957 -0.6292 -0.1377 0.2234 22204TIP3 H121235 2.657 5.453 2.985 -0.4879 0.5160 2.3071 22204TIP3 H221236 2.573 5.572 3.026 -1.9467 0.8330 -1.2763 22205TIP3 OH221237 10.555 6.585 0.430 -0.4264 0.2382 -0.3366 22205TIP3 H121238 10.643 6.622 0.438 -0.9550 1.5584 -0.3561 22205TIP3 H221239 10.527 6.569 0.520 0.4413 -1.7884 -0.3653 22206TIP3 OH221240 7.881 5.209 20.354 -0.9288 -0.2746 0.2447 22206TIP3 H121241 7.804 5.225 20.300 -1.0687 1.3700 0.8688 22206TIP3 H221242 7.954 5.209 20.292 -1.4454 -2.6535 -0.4593 22207TIP3 OH221243 0.691 7.723 19.438 0.0122 0.4919 -0.2793 22207TIP3 H121244 0.668 7.722 19.530 -0.8645 2.7840 -0.4265 22207TIP3 H221245 0.762 7.787 19.431 0.1197 0.2960 -1.1785 22208TIP3 OH221246 1.936 6.462 19.990 -0.2091 -0.0987 -0.1745 22208TIP3 H121247 1.843 6.444 20.001 -0.0687 -0.1330 1.0693 22208TIP3 H221248 1.961 6.506 20.071 1.0361 -0.8128 -0.1542 22209TIP3 OH221249 9.696 6.351 3.068 -0.2844 0.5872 0.0975 22209TIP3 H121250 9.786 6.342 3.099 -0.5042 -1.6748 0.2401 22209TIP3 H221251 9.694 6.304 2.985 -1.8113 -1.5322 1.2110 22210TIP3 OH221252 4.907 8.817 21.854 0.3433 0.7919 0.1469 22210TIP3 H121253 4.926 8.755 21.925 -0.8597 -0.5168 -0.6171 22210TIP3 H221254 4.835 8.776 21.806 0.9275 1.7948 -1.6573 22211TIP3 OH221255 10.032 8.352 3.479 0.4048 0.0169 0.0345 22211TIP3 H121256 10.062 8.375 3.567 0.7538 -3.1585 0.8530 22211TIP3 H221257 10.068 8.266 3.462 0.0827 0.3683 -3.1645 22212TIP3 OH221258 10.405 4.587 19.401 -0.4658 0.6371 -0.1504 22212TIP3 H121259 10.458 4.650 19.352 2.2059 0.1940 1.9614 22212TIP3 H221260 10.442 4.502 19.377 0.1811 0.3507 1.7240 22213TIP3 OH221261 7.628 0.104 21.370 -0.1712 0.1391 0.3664 22213TIP3 H121262 7.700 0.076 21.426 -0.5405 0.0494 0.7983 22213TIP3 H221263 7.662 0.092 21.281 1.0614 2.0009 0.5475 22214TIP3 OH221264 3.363 1.032 1.886 -0.0537 -0.1092 -0.0041 22214TIP3 H121265 3.394 1.063 1.801 -1.1262 0.5002 -0.1943 22214TIP3 H221266 3.414 1.082 1.950 -0.3163 0.5664 -0.3113 22215TIP3 OH221267 5.037 8.644 19.809 0.0698 0.0665 0.2692 22215TIP3 H121268 5.080 8.567 19.774 -1.4750 -0.8266 0.2523 22215TIP3 H221269 5.046 8.710 19.740 1.6976 0.0475 0.4306 22216TIP3 OH221270 10.299 4.638 0.990 -0.2865 0.0568 0.1643 22216TIP3 H121271 10.245 4.561 1.005 -0.0012 -0.0611 0.5951 22216TIP3 H221272 10.357 4.613 0.918 1.2567 -0.9073 1.6673 22217TIP3 OH221273 2.845 1.268 1.918 -0.4966 -0.1389 0.7499 22217TIP3 H121274 2.803 1.216 1.986 0.2926 0.9851 2.1534 22217TIP3 H221275 2.779 1.333 1.893 -0.3641 0.2336 1.3557 22218TIP3 OH221276 2.004 3.062 19.208 0.3234 -0.2969 -0.0363 22218TIP3 H121277 1.932 3.013 19.169 0.6688 -3.1080 2.4454 22218TIP3 H221278 2.082 3.026 19.166 0.4767 0.1897 -0.1791 22219TIP3 OH221279 11.452 6.687 2.585 -0.7018 -0.9056 -0.1389 22219TIP3 H121280 11.376 6.638 2.553 -1.6034 0.5291 -0.2631 22219TIP3 H221281 11.414 6.762 2.631 0.6532 -0.1163 -0.2814 22220TIP3 OH221282 8.324 3.098 20.953 -0.3670 0.2011 -0.5346 22220TIP3 H121283 8.326 3.188 20.985 0.0090 0.4032 -1.1286 22220TIP3 H221284 8.324 3.106 20.858 2.7781 -0.4615 -0.6761 22221TIP3 OH221285 5.846 11.542 21.409 -0.0449 -0.0271 0.3190 22221TIP3 H121286 5.780 11.597 21.451 0.0695 -0.3499 0.9304 22221TIP3 H221287 5.861 11.584 21.324 -1.5135 -0.3088 -0.1215 22222TIP3 OH221288 11.495 8.761 0.045 -0.3642 -0.4936 -0.1384 22222TIP3 H121289 11.473 8.673 0.015 0.9503 0.5388 -5.1258 22222TIP3 H221290 11.589 8.768 0.028 -0.2434 1.5900 1.1061 22223TIP3 OH221291 0.022 7.974 22.134 -0.1813 -0.3924 0.6407 22223TIP3 H121292 -0.010 7.890 22.102 0.1310 -0.0201 -0.7488 22223TIP3 H221293 0.101 7.952 22.185 0.3010 -0.9008 -0.3015 22224TIP3 OH221294 0.553 8.382 3.016 -0.1469 -0.0049 -0.1260 22224TIP3 H121295 0.487 8.315 3.032 -1.3681 1.3595 0.8801 22224TIP3 H221296 0.594 8.356 2.933 -2.3955 -0.5876 -1.1512 22225TIP3 OH221297 1.256 0.539 1.883 0.2950 -0.5672 -0.2307 22225TIP3 H121298 1.328 0.567 1.826 -0.4818 -0.5899 -1.2508 22225TIP3 H221299 1.213 0.620 1.910 2.0156 -0.3633 2.2503 22226TIP3 OH221300 1.242 7.088 2.905 -0.2249 -0.1648 0.2118 22226TIP3 H121301 1.227 7.104 2.812 -4.1950 2.0108 0.9854 22226TIP3 H221302 1.219 6.996 2.918 2.6647 -1.2006 -1.1660 22227TIP3 OH221303 1.792 1.053 0.326 -0.2051 0.1099 -0.6034 22227TIP3 H121304 1.759 1.138 0.296 0.1044 0.6336 0.4997 22227TIP3 H221305 1.713 1.004 0.350 -0.3514 0.2621 -0.7668 22228TIP3 OH221306 8.327 8.273 3.788 -0.3015 -0.2986 0.0796 22228TIP3 H121307 8.320 8.368 3.780 0.7110 -0.2637 -0.5603 22228TIP3 H221308 8.341 8.258 3.881 -1.0278 0.1298 0.2680 22229TIP3 OH221309 4.431 3.441 2.733 -0.3272 0.6783 -0.8083 22229TIP3 H121310 4.382 3.362 2.756 -0.5481 0.8547 -0.6646 22229TIP3 H221311 4.366 3.511 2.738 -0.8250 0.5425 -3.6334 22230TIP3 OH221312 7.521 9.830 2.072 0.4675 0.6705 -0.2134 22230TIP3 H121313 7.590 9.881 2.029 -0.1190 1.5945 -0.0723 22230TIP3 H221314 7.445 9.887 2.071 -0.3804 -0.4294 -0.5838 22231TIP3 OH221315 4.263 8.549 2.163 -0.4628 -0.5365 0.5090 22231TIP3 H121316 4.246 8.483 2.096 -0.7279 -0.4747 0.5152 22231TIP3 H221317 4.314 8.502 2.230 -0.6755 -0.7420 0.5279 22232TIP3 OH221318 7.730 7.916 21.115 0.1616 -0.1107 -0.3016 22232TIP3 H121319 7.733 7.990 21.055 -0.7545 0.3156 0.1621 22232TIP3 H221320 7.808 7.864 21.093 1.3048 1.4381 -0.0303 22233TIP3 OH221321 11.577 8.450 21.838 0.1800 -0.4074 -0.4144 22233TIP3 H121322 11.484 8.469 21.826 0.6931 2.0660 -1.0235 22233TIP3 H221323 11.590 8.363 21.799 -1.8866 -0.9309 -0.0413 22234TIP3 OH221324 7.769 6.724 21.125 0.0062 -0.7760 -0.6942 22234TIP3 H121325 7.777 6.819 21.118 -0.7984 -0.4482 1.7051 22234TIP3 H221326 7.798 6.704 21.214 -2.1400 -2.4581 -0.2874 22235TIP3 OH221327 7.117 4.653 0.258 -0.4645 -0.1760 -0.1038 22235TIP3 H121328 7.125 4.695 0.343 0.4584 -1.3092 0.4008 22235TIP3 H221329 7.199 4.604 0.248 -0.3301 0.3327 -1.8680 22236TIP3 OH221330 9.649 8.610 2.843 -0.1431 -0.2702 0.0354 22236TIP3 H121331 9.720 8.671 2.862 1.8352 -2.4122 -0.0447 22236TIP3 H221332 9.632 8.620 2.750 0.3937 -0.0724 -0.0429 22237TIP3 OH221333 0.499 10.636 22.234 0.6316 0.2103 0.1920 22237TIP3 H121334 0.517 10.719 22.190 -1.1076 1.3406 1.4653 22237TIP3 H221335 0.448 10.585 22.172 -0.1572 1.0003 0.1843 22238TIP3 OH221336 8.079 7.322 0.472 0.4029 0.0422 0.0373 22238TIP3 H121337 8.131 7.401 0.459 2.1002 -0.9502 0.4832 22238TIP3 H221338 8.076 7.281 0.386 1.1725 -0.3486 0.1831 22239TIP3 OH221339 6.640 10.129 0.871 -0.1608 -0.4376 0.1583 22239TIP3 H121340 6.707 10.121 0.804 -0.7465 0.3897 -0.5413 22239TIP3 H221341 6.571 10.181 0.831 -0.4094 0.3211 1.4937 22240TIP3 OH221342 2.670 5.121 2.408 0.4223 0.0624 0.0567 22240TIP3 H121343 2.719 5.163 2.479 -1.1536 1.6426 0.2816 22240TIP3 H221344 2.732 5.058 2.370 1.1478 -1.2884 3.1615 22241TIP3 OH221345 9.309 8.695 0.571 -0.0165 -0.0989 -0.0259 22241TIP3 H121346 9.251 8.707 0.646 2.6241 -0.6807 2.2560 22241TIP3 H221347 9.362 8.775 0.569 -0.0932 -0.0676 -1.3165 22242TIP3 OH221348 8.114 7.845 2.481 -0.3889 -0.2611 0.1202 22242TIP3 H121349 8.132 7.758 2.516 2.5819 -0.0270 -0.5814 22242TIP3 H221350 8.027 7.867 2.515 -1.1757 -3.3978 0.4289 22243TIP3 OH221351 3.601 2.941 19.747 0.2005 -0.7018 0.4757 22243TIP3 H121352 3.545 2.917 19.673 -0.6557 -0.6646 1.0978 22243TIP3 H221353 3.629 3.030 19.727 -0.1939 -0.6147 0.2900 22244TIP3 OH221354 0.503 6.792 0.540 0.1876 0.5725 0.0380 22244TIP3 H121355 0.439 6.738 0.494 -1.9497 1.9834 1.2114 22244TIP3 H221356 0.513 6.750 0.625 1.3214 0.0294 -0.3456 22245TIP3 OH221357 7.371 5.209 1.896 -0.1288 0.0540 -0.7867 22245TIP3 H121358 7.371 5.281 1.833 -4.1883 0.5746 -0.4783 22245TIP3 H221359 7.367 5.130 1.843 -2.0280 0.4257 -1.2706 22246TIP3 OH221360 3.133 7.946 1.942 0.5110 -0.0634 0.1113 22246TIP3 H121361 3.141 7.892 2.021 1.3847 1.2385 0.9708 22246TIP3 H221362 3.171 8.031 1.968 0.5599 0.4827 -1.6321 22247TIP3 OH221363 9.638 7.180 0.133 -0.1497 0.9030 0.3222 22247TIP3 H121364 9.555 7.215 0.165 -0.6402 1.6515 -1.6488 22247TIP3 H221365 9.676 7.250 0.080 0.8087 -0.1033 -0.3890 22248TIP3 OH221366 3.301 6.953 19.593 0.2696 -0.2522 0.2324 22248TIP3 H121367 3.243 7.004 19.649 1.8079 0.2577 1.4174 22248TIP3 H221368 3.262 6.865 19.592 -0.8114 0.2126 0.5490 22249TIP3 OH221369 3.122 1.245 19.703 0.3803 0.1535 -0.3147 22249TIP3 H121370 3.107 1.340 19.706 1.3916 0.4131 -1.9821 22249TIP3 H221371 3.111 1.216 19.793 -1.4865 1.6044 -0.0061 22250TIP3 OH221372 9.905 7.220 18.986 -0.1294 -0.2144 -0.2628 22250TIP3 H121373 9.816 7.190 18.968 -0.2958 0.5132 -0.6724 22250TIP3 H221374 9.958 7.179 18.917 -0.2901 0.0832 -0.5653 22251TIP3 OH221375 4.773 5.325 1.184 0.0640 -0.7698 -0.2288 22251TIP3 H121376 4.792 5.301 1.274 1.4232 -0.0698 -0.3031 22251TIP3 H221377 4.716 5.401 1.191 0.5377 -0.4347 0.0551 22252TIP3 OH221378 5.631 7.671 21.427 0.2969 0.3024 0.2898 22252TIP3 H121379 5.644 7.763 21.447 -3.1498 0.7305 1.2480 22252TIP3 H221380 5.620 7.668 21.331 0.9665 0.7721 0.1970 22253TIP3 OH221381 6.777 2.812 22.224 0.5661 0.2316 -0.0355 22253TIP3 H121382 6.701 2.846 22.177 0.2690 1.6439 1.3749 22253TIP3 H221383 6.837 2.887 22.230 0.7925 -0.0287 1.3723 22254TIP3 OH221384 4.972 1.306 2.285 0.3122 0.2910 0.1286 22254TIP3 H121385 4.887 1.349 2.282 -0.1907 -0.7389 -0.5844 22254TIP3 H221386 4.967 1.247 2.361 0.4988 0.4304 0.2526 22255TIP3 OH221387 0.179 9.837 0.547 0.5151 0.4658 -0.1459 22255TIP3 H121388 0.190 9.908 0.484 0.8462 -1.7603 -2.7499 22255TIP3 H221389 0.265 9.826 0.586 0.3264 1.8075 0.7124 22256TIP3 OH221390 7.105 9.129 1.527 -0.0087 -0.3098 0.1095 22256TIP3 H121391 7.115 9.156 1.436 1.2323 0.7992 0.5494 22256TIP3 H221392 7.155 9.193 1.577 -0.7729 -0.8225 1.5962 22257TIP3 OH221393 9.267 1.822 19.303 -0.4363 -0.0876 -0.4770 22257TIP3 H121394 9.282 1.910 19.268 1.5044 -0.0741 0.2622 22257TIP3 H221395 9.181 1.798 19.271 -0.5868 1.6870 -1.5362 22258TIP3 OH221396 6.549 4.482 22.465 -0.0873 0.2808 0.8240 22258TIP3 H121397 6.453 4.479 22.463 -0.0784 0.1474 -0.3538 22258TIP3 H221398 6.572 4.541 22.393 0.7411 -1.0312 -0.0302 22259TIP3 OH221399 9.471 5.678 20.972 0.0054 -0.5953 0.1492 22259TIP3 H121400 9.478 5.583 20.959 2.3018 -0.8431 2.4532 22259TIP3 H221401 9.534 5.715 20.910 -1.5005 -0.4227 -1.3671 22260TIP3 OH221402 0.099 6.752 22.319 -0.4325 0.4054 -0.0772 22260TIP3 H121403 0.030 6.792 22.372 -1.7033 -1.3418 -0.3289 22260TIP3 H221404 0.091 6.794 22.234 0.2902 1.7650 0.4833 22261TIP3 OH221405 4.693 9.888 2.477 -0.1040 -0.2626 0.4004 22261TIP3 H121406 4.641 9.947 2.424 -1.4249 -1.3824 0.4000 22261TIP3 H221407 4.779 9.929 2.481 -1.0509 1.8077 0.6859 22262TIP3 OH221408 0.297 2.891 19.515 -0.2627 -0.2164 -0.4161 22262TIP3 H121409 0.281 2.814 19.570 0.4286 -0.8765 -1.1111 22262TIP3 H221410 0.212 2.936 19.511 -0.5154 -0.5788 0.5325 22263TIP3 OH221411 9.306 1.728 0.445 0.1618 0.0760 0.4969 22263TIP3 H121412 9.392 1.742 0.486 0.5964 -0.7760 -0.0884 22263TIP3 H221413 9.286 1.811 0.403 0.4328 0.4661 1.1227 22264TIP3 OH221414 9.140 7.254 19.541 0.2366 0.1263 0.3751 22264TIP3 H121415 9.053 7.284 19.516 0.3965 0.9194 0.7277 22264TIP3 H221416 9.125 7.182 19.601 -0.2082 0.9576 1.2924 22265TIP3 OH221417 5.358 3.947 0.059 -0.5164 -0.3407 -0.3422 22265TIP3 H121418 5.411 3.986 0.128 -1.4268 1.9108 -0.8417 22265TIP3 H221419 5.398 3.861 0.044 -0.0312 -0.7580 2.6499 22266TIP3 OH221420 2.757 7.782 3.170 -0.1895 0.2111 0.4265 22266TIP3 H121421 2.830 7.720 3.167 -0.9428 -0.7792 1.4428 22266TIP3 H221422 2.745 7.810 3.079 -1.3719 -3.0558 -0.5668 22267TIP3 OH221423 1.775 2.960 0.683 0.1620 -0.2470 0.0615 22267TIP3 H121424 1.763 2.915 0.767 1.3527 -0.1318 0.3185 22267TIP3 H221425 1.870 2.958 0.668 0.1756 1.4100 -0.3331 22268TIP3 OH221426 0.821 3.205 2.174 -0.5043 -0.4928 -0.3450 22268TIP3 H121427 0.863 3.291 2.182 -0.7304 -0.4175 0.0562 22268TIP3 H221428 0.872 3.148 2.231 -0.9879 -0.3842 0.1989 22269TIP3 OH221429 9.660 2.427 3.198 0.1496 -0.2348 -0.3325 22269TIP3 H121430 9.646 2.333 3.211 -1.5598 0.1627 1.0727 22269TIP3 H221431 9.595 2.453 3.134 1.2956 -0.1524 -1.5037 22270TIP3 OH221432 2.257 10.276 1.918 -0.0872 -0.0656 -0.0418 22270TIP3 H121433 2.247 10.259 2.012 -1.3495 -0.1567 -0.1743 22270TIP3 H221434 2.244 10.370 1.908 1.0276 0.1035 -0.0210 22271TIP3 OH221435 5.092 9.101 1.381 -0.1776 -0.5013 0.2388 22271TIP3 H121436 5.068 9.194 1.382 1.3488 -0.0457 -0.8720 22271TIP3 H221437 5.149 9.093 1.305 -0.2096 -2.3510 0.3801 22272TIP3 OH221438 10.797 6.459 1.913 -0.3718 0.2940 0.9251 22272TIP3 H121439 10.754 6.470 1.998 0.7443 -0.6646 1.6538 22272TIP3 H221440 10.730 6.421 1.856 -0.5943 -0.9434 1.9696 22273TIP3 OH221441 8.634 9.802 20.502 -0.1931 0.3883 0.1675 22273TIP3 H121442 8.594 9.816 20.587 0.1963 0.3111 0.3666 22273TIP3 H221443 8.637 9.707 20.493 0.1106 0.3907 0.2348 22274TIP3 OH221444 5.757 2.529 1.155 0.0495 0.4274 0.2708 22274TIP3 H121445 5.816 2.600 1.179 2.6527 -2.1615 2.1928 22274TIP3 H221446 5.798 2.488 1.079 -0.7335 0.1666 -0.0238 22275TIP3 OH221447 8.487 10.387 19.453 -0.6487 -0.6243 0.3376 22275TIP3 H121448 8.478 10.428 19.367 -1.1479 0.5186 0.9089 22275TIP3 H221449 8.564 10.430 19.492 -0.4009 -1.1649 0.4587 22276TIP3 OH221450 9.308 5.603 1.313 -0.2529 0.0192 -0.2519 22276TIP3 H121451 9.396 5.577 1.340 -0.9043 -0.4561 1.5252 22276TIP3 H221452 9.307 5.588 1.218 1.4071 -0.4433 -0.2308 22277TIP3 OH221453 5.310 7.279 20.206 -0.4070 -0.3013 -0.6390 22277TIP3 H121454 5.340 7.193 20.236 -3.8050 -0.6916 2.4940 22277TIP3 H221455 5.378 7.339 20.234 -1.1172 -1.2916 4.2211 22278TIP3 OH221456 2.725 8.670 0.468 0.2530 0.4506 0.2217 22278TIP3 H121457 2.725 8.603 0.400 1.4737 1.5797 -0.9602 22278TIP3 H221458 2.646 8.721 0.452 -0.0904 -0.0105 0.4251 22279TIP3 OH221459 9.541 5.593 1.135 -0.9357 0.2027 -0.3305 22279TIP3 H121460 9.585 5.645 1.202 -0.6634 1.2307 -1.2922 22279TIP3 H221461 9.538 5.649 1.058 -0.6244 -1.1990 -1.4091 22280TIP3 OH221462 3.504 1.338 19.993 0.0751 0.1870 0.1099 22280TIP3 H121463 3.447 1.408 20.027 0.7495 1.1693 -0.7048 22280TIP3 H221464 3.445 1.265 19.976 -0.4942 0.1713 1.9778 22281TIP3 OH221465 8.426 11.134 2.786 -0.4197 0.0873 0.1362 22281TIP3 H121466 8.496 11.119 2.722 -0.2956 -0.8582 0.4655 22281TIP3 H221467 8.423 11.229 2.796 0.3263 0.1876 -0.4237 22282TIP3 OH221468 1.297 9.671 2.461 0.0831 -0.1373 0.0023 22282TIP3 H121469 1.373 9.617 2.442 0.6936 0.8719 -0.4614 22282TIP3 H221470 1.301 9.743 2.398 -1.8216 -0.6003 -0.7421 22283TIP3 OH221471 7.521 3.520 21.291 0.6639 0.0460 0.2299 22283TIP3 H121472 7.500 3.562 21.374 0.0078 -1.9202 1.1270 22283TIP3 H221473 7.557 3.435 21.315 -0.8046 -1.1508 -1.4544 22284TIP3 OH221474 10.577 1.344 2.307 0.3734 -0.0538 -0.3615 22284TIP3 H121475 10.546 1.427 2.342 1.5788 1.3109 -2.3587 22284TIP3 H221476 10.663 1.332 2.346 -0.4735 -1.3318 1.2830 22285TIP3 OH221477 7.697 3.106 0.021 0.1182 0.3396 0.6281 22285TIP3 H121478 7.785 3.112 -0.016 -0.1322 1.1945 0.1225 22285TIP3 H221479 7.707 3.055 0.101 0.6926 -1.5654 -0.5838 22286TIP3 OH221480 5.952 3.692 20.963 0.3094 -0.3290 -0.2990 22286TIP3 H121481 5.921 3.629 20.898 -1.6726 0.5239 -0.2529 22286TIP3 H221482 5.994 3.762 20.913 1.2840 -0.9875 -0.4358 22287TIP3 OH221483 10.442 8.949 0.264 -0.2823 0.0045 -0.5604 22287TIP3 H121484 10.474 9.018 0.206 -0.6519 -0.7588 -1.7276 22287TIP3 H221485 10.382 8.993 0.323 1.1303 1.0382 0.1428 22288TIP3 OH221486 3.846 11.315 21.497 -0.5624 -0.7172 0.0275 22288TIP3 H121487 3.817 11.347 21.582 0.2227 -2.3482 0.9499 22288TIP3 H221488 3.942 11.323 21.500 -0.6065 1.3728 -1.6371 22289TIP3 OH221489 11.506 0.986 0.106 -0.0518 0.0956 -0.1511 22289TIP3 H121490 11.482 0.893 0.106 -0.3613 0.1634 0.6294 22289TIP3 H221491 11.467 1.020 0.187 -0.6067 1.0789 -0.8062 22290TIP3 OH221492 3.228 5.363 19.206 0.0168 -0.2173 -0.3662 22290TIP3 H121493 3.137 5.375 19.233 -0.2762 -0.3173 -1.2840 22290TIP3 H221494 3.249 5.274 19.233 -0.5677 -0.6416 -1.2805 22291TIP3 OH221495 0.292 3.148 20.827 -0.3439 -0.3264 -0.9403 22291TIP3 H121496 0.286 3.081 20.895 0.0609 1.3557 0.8403 22291TIP3 H221497 0.203 3.182 20.818 0.0487 1.2957 0.7745 22292TIP3 OH221498 10.062 7.801 0.414 -0.3641 0.1948 0.3617 22292TIP3 H121499 10.049 7.769 0.503 -0.3446 1.9493 1.0224 22292TIP3 H221500 10.156 7.789 0.397 0.1743 2.2177 1.5876 22293TIP3 OH221501 1.038 1.096 18.614 -0.3764 -0.4381 0.2875 22293TIP3 H121502 0.983 1.172 18.593 0.0730 -0.6992 -2.1178 22293TIP3 H221503 1.100 1.130 18.679 -0.8521 0.9592 0.0556 22294TIP3 OH221504 1.933 6.327 2.326 0.5047 -0.0273 -0.6677 22294TIP3 H121505 1.870 6.298 2.260 1.1454 1.9631 -2.2820 22294TIP3 H221506 2.018 6.316 2.284 0.8669 2.4141 -0.7549 22295TIP3 OH221507 1.515 8.411 19.008 0.2183 -0.0793 0.1537 22295TIP3 H121508 1.466 8.341 19.051 0.1166 -0.0047 0.1597 22295TIP3 H221509 1.554 8.370 18.931 -1.1206 0.2301 -0.7049 22296TIP3 OH221510 9.915 11.187 2.618 -0.2540 -0.2074 0.4970 22296TIP3 H121511 9.898 11.092 2.616 -0.0942 -0.2304 0.2233 22296TIP3 H221512 9.858 11.219 2.688 -0.6951 -0.4315 0.2521 22297TIP3 OH221513 0.552 7.965 19.412 -0.4806 -0.3024 0.2334 22297TIP3 H121514 0.591 8.000 19.492 -1.5639 0.4319 0.4693 22297TIP3 H221515 0.585 7.876 19.406 0.0540 -0.1893 1.2022 22298TIP3 OH221516 2.651 6.595 3.402 0.5658 -0.1029 -0.4453 22298TIP3 H121517 2.650 6.515 3.351 0.3896 -1.1612 1.1380 22298TIP3 H221518 2.743 6.617 3.412 0.7739 -1.4898 1.1099 22299TIP3 OH221519 1.971 10.233 3.834 0.6545 0.1329 -0.3118 22299TIP3 H121520 1.978 10.329 3.827 0.8860 0.0821 -0.8667 22299TIP3 H221521 1.901 10.211 3.772 -0.1446 0.0384 0.6057 22300TIP3 OH221522 9.452 2.747 0.916 0.4141 0.4769 0.0820 22300TIP3 H121523 9.388 2.731 0.847 -0.2215 2.6077 0.0975 22300TIP3 H221524 9.470 2.661 0.953 -2.5988 -0.1836 0.2236 22301TIP3 OH221525 10.563 2.166 1.142 0.2316 -0.3494 -0.4572 22301TIP3 H121526 10.501 2.110 1.189 -0.7162 1.7329 0.9269 22301TIP3 H221527 10.646 2.153 1.186 -0.0054 -0.6131 -0.0836 22302TIP3 OH221528 8.201 6.858 2.413 0.0262 0.3689 0.2055 22302TIP3 H121529 8.252 6.895 2.485 0.4035 -0.1277 0.1980 22302TIP3 H221530 8.248 6.887 2.334 0.2231 0.0199 0.1942 22303TIP3 OH221531 10.324 9.439 20.124 0.3862 -0.7416 -0.2754 22303TIP3 H121532 10.258 9.455 20.056 -0.3945 1.4599 0.9112 22303TIP3 H221533 10.274 9.414 20.201 0.7975 1.5072 0.8047 22304TIP3 OH221534 4.362 2.659 3.155 0.4442 -0.6138 0.2942 22304TIP3 H121535 4.454 2.665 3.181 1.3146 0.2875 -2.5232 22304TIP3 H221536 4.363 2.602 3.078 -1.7142 -2.2383 1.3584 22305TIP3 OH221537 3.244 8.330 22.012 0.1837 0.2519 0.0940 22305TIP3 H121538 3.236 8.283 22.095 -1.2175 3.0007 1.6320 22305TIP3 H221539 3.173 8.295 21.958 -1.4452 1.1886 1.5587 22306TIP3 OH221540 6.943 3.136 19.479 0.1242 -0.2208 -0.0344 22306TIP3 H121541 7.007 3.114 19.411 -0.5392 -1.7074 -0.2052 22306TIP3 H221542 6.864 3.160 19.431 0.3523 1.0914 0.1925 22307TIP3 OH221543 2.300 7.434 19.246 -0.1462 0.0573 -0.2671 22307TIP3 H121544 2.394 7.418 19.235 0.1704 0.3693 1.5824 22307TIP3 H221545 2.280 7.506 19.187 0.8750 0.2533 -0.3797 22308TIP3 OH221546 6.827 3.639 0.289 -0.6101 0.0408 0.2954 22308TIP3 H121547 6.832 3.633 0.384 -0.5260 1.1512 0.3707 22308TIP3 H221548 6.760 3.705 0.272 -1.7479 -1.2560 -0.4555 22309TIP3 OH221549 8.320 1.500 2.855 -0.3399 -0.0924 0.2246 22309TIP3 H121550 8.352 1.420 2.896 0.2307 0.4445 0.8597 22309TIP3 H221551 8.252 1.471 2.794 0.9968 -1.2384 -0.7960 22310TIP3 OH221552 9.298 8.031 0.903 -0.1173 -0.2516 0.5158 22310TIP3 H121553 9.357 7.961 0.931 -0.0117 -1.1608 -1.7336 22310TIP3 H221554 9.212 7.988 0.896 -0.0740 -0.1758 -0.7835 22311TIP3 OH221555 8.168 2.216 19.875 -0.2636 0.3899 0.1829 22311TIP3 H121556 8.184 2.180 19.962 1.1795 -0.9501 -0.5812 22311TIP3 H221557 8.246 2.191 19.824 -1.2291 0.8158 -1.5892 22312TIP3 OH221558 1.042 0.344 22.046 0.1104 -0.1064 -0.1307 22312TIP3 H121559 1.108 0.350 21.976 1.0016 -0.3803 0.6575 22312TIP3 H221560 1.088 0.373 22.125 -0.9057 0.2920 0.3354 22313TIP3 OH221561 9.657 10.463 3.623 -0.0718 -0.3575 0.1539 22313TIP3 H121562 9.610 10.406 3.684 1.6507 -1.5219 0.4528 22313TIP3 H221563 9.625 10.437 3.537 0.0743 -1.1967 0.3429 22314TIP3 OH221564 1.566 4.574 1.933 -0.2310 -0.5145 -0.2414 22314TIP3 H121565 1.511 4.535 2.002 -0.2581 1.8044 1.1369 22314TIP3 H221566 1.652 4.533 1.945 -0.1873 -0.0258 1.3093 22315TIP3 OH221567 1.137 2.751 20.995 0.2446 -0.6146 0.2303 22315TIP3 H121568 1.113 2.843 21.006 -0.4335 -0.8295 0.6309 22315TIP3 H221569 1.155 2.741 20.901 2.8101 0.4941 0.5210 22316TIP3 OH221570 10.717 8.115 19.488 -0.4980 -0.2266 -0.7419 22316TIP3 H121571 10.715 8.020 19.499 -0.6339 -0.1520 -0.1015 22316TIP3 H221572 10.628 8.138 19.460 -0.4752 -0.2808 -0.8602 22317TIP3 OH221573 0.844 7.025 0.810 -0.2503 -0.0245 0.3100 22317TIP3 H121574 0.824 7.087 0.739 -0.1053 2.2173 2.1210 22317TIP3 H221575 0.763 7.021 0.860 -0.1016 -0.9652 0.4776 22318TIP3 OH221576 1.927 8.773 20.648 0.2880 -0.4911 -0.0437 22318TIP3 H121577 1.967 8.694 20.610 0.3923 -0.1600 -0.6361 22318TIP3 H221578 1.839 8.775 20.612 -0.1692 -1.0435 1.0129 22319TIP3 OH221579 9.991 8.675 19.449 -0.4026 -0.0281 0.2026 22319TIP3 H121580 10.057 8.738 19.422 -1.9376 1.9883 0.8982 22319TIP3 H221581 10.027 8.636 19.529 -0.1782 1.2961 0.7675 22320TIP3 OH221582 2.102 4.537 1.128 -0.0956 -0.0234 -0.3652 22320TIP3 H121583 2.055 4.462 1.165 2.2718 -2.2482 -1.5304 22320TIP3 H221584 2.060 4.553 1.044 0.2757 -1.0454 -0.7626 22321TIP3 OH221585 8.960 4.722 1.464 -0.2862 -0.6659 0.4767 22321TIP3 H121586 9.029 4.678 1.415 1.4281 -1.3055 3.2133 22321TIP3 H221587 8.931 4.657 1.529 -3.4660 -0.3714 -0.4781 22322TIP3 OH221588 1.940 1.758 1.873 -0.2300 -0.2756 -0.0969 22322TIP3 H121589 2.008 1.812 1.914 -0.3543 0.9883 -1.4656 22322TIP3 H221590 1.875 1.820 1.842 -2.2882 -1.4851 1.5530 22323TIP3 OH221591 8.051 10.880 19.376 -0.0647 0.5342 -0.8763 22323TIP3 H121592 8.019 10.827 19.449 -2.4609 1.1960 -1.3563 22323TIP3 H221593 8.105 10.948 19.417 -1.6379 1.1017 0.3651 22324TIP3 OH221594 10.570 2.238 21.091 0.1517 -0.1161 0.1100 22324TIP3 H121595 10.562 2.145 21.112 -2.7608 0.3482 1.6476 22324TIP3 H221596 10.526 2.283 21.163 1.3173 2.4822 -0.6712 22325TIP3 OH221597 1.313 3.736 21.786 -0.2639 0.7468 -0.1191 22325TIP3 H121598 1.362 3.810 21.821 1.0608 1.0692 -2.4326 22325TIP3 H221599 1.358 3.659 21.819 0.3238 1.0245 -0.2641 22326TIP3 OH221600 3.171 0.759 1.393 -0.3390 -0.6500 0.3057 22326TIP3 H121601 3.081 0.763 1.361 -0.4658 -0.1990 0.7037 22326TIP3 H221602 3.168 0.802 1.478 0.1932 -0.9125 0.4610 22327TIP3 OH221603 8.528 4.076 19.171 0.4362 -0.1966 -0.0490 22327TIP3 H121604 8.494 4.005 19.225 0.6284 -1.8316 -1.9398 22327TIP3 H221605 8.556 4.032 19.090 0.5014 2.0627 -1.3179 22328TIP3 OH221606 9.080 9.357 19.941 -0.5423 -0.0441 -0.4613 22328TIP3 H121607 9.081 9.346 19.846 -1.5319 -2.1940 -0.2842 22328TIP3 H221608 8.991 9.386 19.962 -0.1383 1.0789 -0.2203 22329TIP3 OH221609 7.201 9.615 0.592 1.0087 -0.1430 0.3873 22329TIP3 H121610 7.214 9.708 0.571 1.9611 -0.2412 0.5102 22329TIP3 H221611 7.280 9.572 0.559 0.4304 -0.9587 0.0454 22330TIP3 OH221612 6.577 3.744 0.150 -0.3874 0.0924 -0.8609 22330TIP3 H121613 6.490 3.782 0.144 0.0140 1.0929 -0.6167 22330TIP3 H221614 6.563 3.654 0.181 -1.2152 0.8917 1.2956 22331TIP3 OH221615 8.608 1.224 2.661 -0.5435 -0.6810 -0.5323 22331TIP3 H121616 8.545 1.262 2.723 -0.0697 -0.0028 -0.4565 22331TIP3 H221617 8.607 1.131 2.682 1.8039 -0.1560 2.6179 22332TIP3 OH221618 5.715 4.872 19.871 0.6018 -0.6020 -0.3443 22332TIP3 H121619 5.810 4.865 19.867 0.5948 -0.4236 -0.9682 22332TIP3 H221620 5.687 4.796 19.922 1.2798 1.0100 2.6556 22333TIP3 OH221621 9.503 7.357 0.711 -0.1435 -0.3213 -0.6087 22333TIP3 H121622 9.502 7.264 0.733 -0.8203 0.3201 2.7213 22333TIP3 H221623 9.589 7.372 0.672 1.1471 -1.9099 1.3877 22334TIP3 OH221624 3.459 3.331 19.858 0.3272 -0.0331 -0.1806 22334TIP3 H121625 3.373 3.290 19.862 0.1007 0.2464 -1.5615 22334TIP3 H221626 3.454 3.403 19.921 -0.5758 0.1856 -0.4812 22335TIP3 OH221627 3.058 8.706 3.232 -0.2579 -0.0727 0.2891 22335TIP3 H121628 3.103 8.735 3.311 1.5597 0.7226 -0.9664 22335TIP3 H221629 2.968 8.737 3.242 0.5465 2.2180 0.9630 22336TIP3 OH221630 2.780 9.222 1.865 0.3022 -0.3184 0.1988 22336TIP3 H121631 2.832 9.296 1.835 -1.2369 -0.2843 -2.8310 22336TIP3 H221632 2.697 9.230 1.817 -0.7749 -2.7879 1.4480 22337TIP3 OH221633 11.227 9.381 0.610 -0.4811 0.1726 0.1199 22337TIP3 H121634 11.216 9.300 0.660 -0.6389 0.7160 0.9908 22337TIP3 H221635 11.319 9.404 0.622 0.4273 -1.5141 -2.7298 22338TIP3 OH221636 5.416 4.923 21.391 0.8909 0.0546 0.5447 22338TIP3 H121637 5.448 4.899 21.479 -2.1944 0.9741 2.0554 22338TIP3 H221638 5.432 5.017 21.385 2.6055 -0.2609 -0.6700 22339TIP3 OH221639 10.664 11.543 21.955 -0.1369 -0.3453 -0.1378 22339TIP3 H121640 10.605 11.572 21.885 -0.9619 -0.6264 0.4238 22339TIP3 H221641 10.605 11.508 22.022 0.6370 0.0091 0.7419 22340TIP3 OH221642 7.987 5.403 21.134 -0.3806 1.0938 0.9148 22340TIP3 H121643 8.077 5.374 21.150 -0.5694 -0.4825 -0.6233 22340TIP3 H221644 7.984 5.420 21.040 -2.1539 -0.6875 0.5919 22341TIP3 OH221645 1.269 0.766 0.629 1.1304 -0.0990 0.0439 22341TIP3 H121646 1.347 0.721 0.595 0.5059 -0.4754 -0.9145 22341TIP3 H221647 1.220 0.792 0.552 1.1350 1.6929 0.5894 22342TIP3 OH221648 2.574 7.053 3.270 -0.1384 -0.1713 -0.1903 22342TIP3 H121649 2.574 6.981 3.206 0.2149 -1.0912 0.8082 22342TIP3 H221650 2.666 7.075 3.282 -0.3163 2.6854 -2.8306 22343TIP3 OH221651 4.839 4.220 19.870 0.2085 -0.9052 0.2672 22343TIP3 H121652 4.778 4.200 19.798 0.1251 -1.5910 0.5168 22343TIP3 H221653 4.874 4.306 19.849 -1.0063 -0.4032 0.2215 22344TIP3 OH221654 0.312 4.770 1.078 0.4435 -0.0959 -0.1121 22344TIP3 H121655 0.350 4.731 1.156 2.4601 0.4937 -0.7259 22344TIP3 H221656 0.339 4.862 1.081 0.0030 0.0880 -1.1512 22345TIP3 OH221657 1.263 9.732 1.752 0.2854 0.0843 -0.2483 22345TIP3 H121658 1.205 9.671 1.797 0.6480 -1.2897 -1.5778 22345TIP3 H221659 1.338 9.742 1.811 0.2456 -0.8151 -0.0382 22346TIP3 OH221660 0.787 11.490 1.305 -0.0215 -0.1603 -0.3187 22346TIP3 H121661 0.706 11.514 1.258 -1.1578 1.5459 2.2976 22346TIP3 H221662 0.757 11.436 1.378 1.3334 -0.2592 0.1922 22347TIP3 OH221663 2.858 2.461 19.511 0.0059 0.2665 -0.3773 22347TIP3 H121664 2.801 2.536 19.530 0.4856 0.8332 -1.1548 22347TIP3 H221665 2.928 2.497 19.457 0.1711 -0.7734 -0.8736 22348TIP3 OH221666 1.549 3.062 21.688 0.0434 -0.6211 -0.0355 22348TIP3 H121667 1.584 3.032 21.605 0.6234 -2.1662 0.7240 22348TIP3 H221668 1.626 3.087 21.739 -0.3550 1.1118 -0.2150 22349TIP3 OH221669 9.248 9.315 20.762 0.4721 -0.0668 -0.1674 22349TIP3 H121670 9.328 9.356 20.729 0.2477 -1.9386 -3.4035 22349TIP3 H221671 9.178 9.378 20.743 0.6146 -0.3301 -1.6817 22350TIP3 OH221672 8.008 2.004 1.734 -0.4270 -0.0728 -0.0172 22350TIP3 H121673 7.965 2.089 1.730 0.4637 0.4112 0.5009 22350TIP3 H221674 7.994 1.974 1.824 -0.1692 -0.1711 -0.0077 22351TIP3 OH221675 3.637 6.213 0.266 -0.2492 -0.0972 -0.2319 22351TIP3 H121676 3.703 6.153 0.300 -0.2318 -0.8281 -1.5196 22351TIP3 H221677 3.570 6.215 0.334 1.3911 1.2653 1.4792 22352TIP3 OH221678 10.181 7.183 2.731 0.4848 0.3577 -0.2594 22352TIP3 H121679 10.228 7.100 2.736 -1.5177 -0.9737 -1.8466 22352TIP3 H221680 10.138 7.181 2.645 -3.0858 1.0451 1.3475 22353TIP3 OH221681 5.559 8.283 18.975 -0.2540 -0.1275 -0.0410 22353TIP3 H121682 5.492 8.246 18.918 -0.2934 1.6784 -1.2669 22353TIP3 H221683 5.534 8.375 18.984 2.0811 0.6414 -0.6671 22354TIP3 OH221684 10.310 5.423 21.807 -0.2812 0.0781 0.0328 22354TIP3 H121685 10.267 5.507 21.789 -4.9179 -1.9728 0.1032 22354TIP3 H221686 10.310 5.416 21.903 0.2035 0.0446 0.0304 22355TIP3 OH221687 7.100 4.510 1.410 0.6152 -0.9331 0.3573 22355TIP3 H121688 7.170 4.445 1.400 3.6165 2.0880 -0.0295 22355TIP3 H221689 7.100 4.531 1.504 2.0004 0.7282 0.0414 22356TIP3 OH221690 6.227 10.512 2.544 0.7330 -0.4827 0.2398 22356TIP3 H121691 6.288 10.442 2.519 0.4215 -0.3860 -0.8211 22356TIP3 H221692 6.167 10.470 2.605 0.7433 -1.0623 -0.1416 22357TIP3 OH221693 3.153 5.379 1.502 0.4262 0.0951 0.2131 22357TIP3 H121694 3.128 5.450 1.561 -0.1923 0.4880 -0.5071 22357TIP3 H221695 3.149 5.417 1.415 2.2626 -0.2031 -0.0464 22358TIP3 OH221696 10.578 2.058 20.234 0.5786 0.2165 0.1918 22358TIP3 H121697 10.646 1.997 20.205 -1.0346 -2.0881 1.0163 22358TIP3 H221698 10.616 2.103 20.310 1.6491 -0.0059 -0.1942 22359TIP3 OH221699 2.868 1.331 19.941 -0.1847 -0.1808 0.1371 22359TIP3 H121700 2.837 1.348 19.852 1.6437 0.8614 -0.3374 22359TIP3 H221701 2.859 1.415 19.987 -0.0629 -0.4246 0.6181 22360TIP3 OH221702 5.381 8.676 1.921 0.5611 -0.5008 0.0549 22360TIP3 H121703 5.454 8.622 1.948 0.6520 0.2589 1.3960 22360TIP3 H221704 5.323 8.616 1.873 2.0662 -1.0851 -1.1131 22361TIP3 OH221705 7.360 0.136 2.642 -0.0892 -0.4909 0.4378 22361TIP3 H121706 7.383 0.059 2.590 0.8571 0.7590 -1.0545 22361TIP3 H221707 7.334 0.100 2.727 2.3302 -2.3667 0.4987 22362TIP3 OH221708 8.213 3.549 1.422 -0.1181 0.0700 -0.2198 22362TIP3 H121709 8.131 3.511 1.390 1.1634 -3.6781 0.4838 22362TIP3 H221710 8.281 3.507 1.370 1.5643 0.0840 1.8598 22363TIP3 OH221711 5.644 2.292 19.188 0.9007 -0.2651 0.5416 22363TIP3 H121712 5.638 2.380 19.151 2.5634 -0.9064 -1.4218 22363TIP3 H221713 5.676 2.237 19.117 0.3818 -2.4038 1.8425 22364TIP3 OH221714 9.423 7.481 1.155 -0.3063 0.4390 -0.2086 22364TIP3 H121715 9.486 7.473 1.227 0.1029 -0.2156 -0.6238 22364TIP3 H221716 9.362 7.550 1.183 0.1361 0.5334 0.5418 22365TIP3 OH221717 4.911 8.184 21.220 0.1354 -0.5273 0.1056 22365TIP3 H121718 4.889 8.235 21.298 0.2585 0.0954 -0.2563 22365TIP3 H221719 4.856 8.222 21.151 -0.3124 -1.3716 -0.0217 22366TIP3 OH221720 6.939 4.236 19.699 0.8321 -0.2902 -0.0132 22366TIP3 H121721 7.016 4.221 19.755 -0.4908 -1.2609 1.6255 22366TIP3 H221722 6.916 4.149 19.667 -0.9249 -0.3966 1.4044 22367TIP3 OH221723 7.564 9.775 22.424 0.3840 0.4894 0.1829 22367TIP3 H121724 7.472 9.748 22.415 0.7484 -1.1181 0.8286 22367TIP3 H221725 7.601 9.763 22.336 0.1547 0.3745 0.1003 22368TIP3 OH221726 3.985 7.671 22.330 -0.3579 -0.6890 0.8858 22368TIP3 H121727 3.999 7.715 22.246 1.1057 -0.6365 1.1312 22368TIP3 H221728 3.935 7.734 22.382 -2.7363 -1.3647 -0.4553 22369TIP3 OH221729 11.130 1.888 3.244 -0.3181 0.0361 0.2539 22369TIP3 H121730 11.138 1.983 3.231 -0.1848 0.2979 1.9758 22369TIP3 H221731 11.193 1.850 3.183 0.8650 1.1683 0.7157 22370TIP3 OH221732 6.596 3.493 0.225 0.2952 0.2916 0.0488 22370TIP3 H121733 6.589 3.428 0.295 -0.5852 0.6087 0.2719 22370TIP3 H221734 6.683 3.530 0.234 1.0808 -1.3398 -0.5164 22371TIP3 OH221735 10.952 10.263 4.175 -0.1778 -0.3802 0.1736 22371TIP3 H121736 11.025 10.321 4.155 -0.9222 0.9999 1.2582 22371TIP3 H221737 10.992 10.178 4.191 0.9056 -0.3522 -1.9635 22372TIP3 OH221738 2.250 0.442 1.834 -0.2280 -0.6356 -0.3317 22372TIP3 H121739 2.211 0.364 1.795 -1.2404 0.6501 -2.0188 22372TIP3 H221740 2.185 0.511 1.820 2.0223 1.3127 -2.0358 22373TIP3 OH221741 6.267 9.452 3.186 -0.0810 -0.4322 -0.1201 22373TIP3 H121742 6.348 9.467 3.137 0.1278 1.2937 0.6622 22373TIP3 H221743 6.245 9.539 3.221 -2.6236 -0.7226 -0.8438 22374TIP3 OH221744 4.122 3.377 19.648 0.1754 0.3526 -0.1510 22374TIP3 H121745 4.106 3.382 19.554 0.1672 -1.2669 -0.2588 22374TIP3 H221746 4.037 3.355 19.686 0.3057 0.4168 0.1818 22375TIP3 OH221747 2.689 8.670 21.643 0.1100 0.4260 -0.0586 22375TIP3 H121748 2.633 8.647 21.717 0.2908 -0.5359 -0.2109 22375TIP3 H221749 2.628 8.700 21.576 -0.1650 0.0437 0.0176 22376TIP3 OH221750 5.668 7.265 20.282 -0.3247 0.0472 0.5668 22376TIP3 H121751 5.615 7.327 20.232 0.2525 0.7017 0.7438 22376TIP3 H221752 5.736 7.237 20.220 0.2019 0.6151 0.8789 22377TIP3 OH221753 0.351 0.804 2.510 0.1681 0.2181 0.8887 22377TIP3 H121754 0.273 0.758 2.541 0.4277 -0.7027 0.2062 22377TIP3 H221755 0.321 0.852 2.433 0.2844 -0.1386 0.6244 22378TIP3 OH221756 5.834 10.831 22.102 0.3571 0.7255 0.2165 22378TIP3 H121757 5.770 10.841 22.031 0.2135 -0.1504 0.2047 22378TIP3 H221758 5.817 10.905 22.160 -1.3644 -0.0122 0.7335 22379TIP3 OH221759 5.314 1.913 0.248 0.0275 -0.2029 -0.5872 22379TIP3 H121760 5.331 1.955 0.333 0.4365 -0.6628 -0.4371 22379TIP3 H221761 5.344 1.977 0.183 -0.2036 0.1149 -0.3857 22380TIP3 OH221762 9.081 4.886 1.651 -0.0931 0.9006 -0.6333 22380TIP3 H121763 9.044 4.821 1.592 0.5285 -0.3741 0.3321 22380TIP3 H221764 9.139 4.938 1.597 0.1761 0.0044 -1.2308 22381TIP3 OH221765 1.180 7.776 20.884 0.6972 -0.4638 0.6966 22381TIP3 H121766 1.249 7.836 20.913 -0.0382 0.8455 -0.1199 22381TIP3 H221767 1.200 7.761 20.791 -0.2461 0.1608 0.3757 22382TIP3 OH221768 0.451 0.756 20.523 0.0521 0.0547 0.6236 22382TIP3 H121769 0.385 0.697 20.558 0.1279 -2.0346 -2.3528 22382TIP3 H221770 0.405 0.807 20.456 0.9032 0.3552 0.2522 22383TIP3 OH221771 8.780 10.494 21.230 0.4429 -0.3675 0.4525 22383TIP3 H121772 8.787 10.565 21.294 -0.6694 0.1152 0.0551 22383TIP3 H221773 8.870 10.469 21.212 0.8373 0.7286 0.8397 22384TIP3 OH221774 1.577 0.287 2.631 -0.2220 0.5516 -0.1020 22384TIP3 H121775 1.530 0.347 2.688 1.0671 1.5946 -0.0834 22384TIP3 H221776 1.627 0.231 2.690 -3.3236 -2.3365 0.0224 22385TIP3 OH221777 2.242 9.510 0.747 -0.3167 0.3661 0.2209 22385TIP3 H121778 2.175 9.471 0.690 -0.8041 -0.8010 1.5481 22385TIP3 H221779 2.214 9.487 0.836 0.8975 1.4040 0.8930 22386TIP3 OH221780 1.555 0.371 1.614 0.1120 0.5070 0.2881 22386TIP3 H121781 1.463 0.345 1.613 0.1711 0.2660 0.8667 22386TIP3 H221782 1.577 0.385 1.522 -1.2123 3.0668 0.2760 22387TIP3 OH221783 4.329 6.194 1.776 -0.6724 -0.1186 0.3798 22387TIP3 H121784 4.252 6.137 1.776 -1.1845 0.5637 0.6832 22387TIP3 H221785 4.384 6.159 1.705 -0.5454 -1.5420 1.1487 22388TIP3 OH221786 4.968 11.088 21.341 -0.2833 -0.9267 -0.3889 22388TIP3 H121787 4.926 11.174 21.347 -0.0467 -0.8761 0.8207 22388TIP3 H221788 4.997 11.082 21.250 0.0215 0.4323 -0.4088 22389TIP3 OH221789 6.080 9.887 21.690 0.1836 0.1956 -0.0032 22389TIP3 H121790 6.019 9.961 21.687 -0.3816 -0.2794 -0.6780 22389TIP3 H221791 6.111 9.878 21.600 0.6471 -0.0620 0.1830 22390TIP3 OH221792 0.802 5.376 21.357 0.4637 -0.3376 0.0977 22390TIP3 H121793 0.805 5.397 21.451 -1.2340 -1.3473 0.4244 22390TIP3 H221794 0.853 5.295 21.350 -1.1338 -1.4417 0.5664 22391TIP3 OH221795 0.715 3.317 19.397 -0.1490 0.1944 -0.2521 22391TIP3 H121796 0.740 3.392 19.450 -1.7355 -1.1048 2.5464 22391TIP3 H221797 0.790 3.258 19.402 -0.5438 -0.2184 1.2342 22392TIP3 OH221798 4.646 3.586 19.864 -0.0979 -0.4786 -0.7984 22392TIP3 H121799 4.551 3.579 19.859 -0.2012 -0.8753 0.9580 22392TIP3 H221800 4.662 3.680 19.877 -0.2840 -0.4628 -0.6724 22393TIP3 OH221801 6.899 9.143 0.338 0.8044 0.5758 -0.5471 22393TIP3 H121802 6.910 9.215 0.400 -1.1128 -0.1481 0.7156 22393TIP3 H221803 6.805 9.132 0.331 1.0433 -1.5564 -1.0228 22394TIP3 OH221804 7.612 7.479 1.362 0.0686 0.0606 -0.1628 22394TIP3 H121805 7.522 7.510 1.374 0.0333 0.3539 -1.0725 22394TIP3 H221806 7.639 7.448 1.448 0.0550 2.4795 0.7853 22395TIP3 OH221807 0.896 3.195 2.644 -0.1891 0.2748 0.2008 22395TIP3 H121808 0.959 3.124 2.658 -1.3149 -0.6361 0.8116 22395TIP3 H221809 0.844 3.196 2.725 -0.5670 1.4144 -0.0466 22396TIP3 OH221810 9.206 9.454 18.936 -0.4546 0.8666 -0.1929 22396TIP3 H121811 9.168 9.405 18.863 -0.1203 0.0013 0.2025 22396TIP3 H221812 9.209 9.544 18.905 -2.1238 0.8469 -0.5345 22397TIP3 OH221813 0.382 3.140 2.072 -0.2125 0.2413 -0.4595 22397TIP3 H121814 0.451 3.200 2.043 1.1035 -1.1526 -0.3048 22397TIP3 H221815 0.360 3.089 1.994 0.4330 -0.7365 -0.0171 22398TIP3 OH221816 11.391 6.654 2.955 -0.1631 0.3112 0.6005 22398TIP3 H121817 11.454 6.677 3.024 1.0715 0.2155 -0.4677 22398TIP3 H221818 11.431 6.685 2.874 -0.7800 -1.1292 -0.2917 22399TIP3 OH221819 1.843 8.409 20.716 -0.0323 -0.2300 -0.2970 22399TIP3 H121820 1.908 8.468 20.679 -1.3602 1.8741 0.5299 22399TIP3 H221821 1.843 8.428 20.810 -0.3041 -1.7834 0.0575 22400TIP3 OH221822 10.911 8.707 20.018 -0.0979 0.0129 -0.2619 22400TIP3 H121823 10.898 8.790 20.064 -1.2777 0.3379 -1.1295 22400TIP3 H221824 10.846 8.707 19.949 0.0143 -1.5589 -0.4190 22401TIP3 OH221825 0.442 2.223 3.093 0.4766 -0.3724 -0.0363 22401TIP3 H121826 0.466 2.256 3.006 2.5068 0.4414 0.7623 22401TIP3 H221827 0.526 2.210 3.137 -0.4739 -1.7153 1.4882 22402TIP3 OH221828 0.632 8.688 0.524 -0.2739 0.0316 0.2017 22402TIP3 H121829 0.652 8.694 0.431 -1.6867 0.9844 -0.0593 22402TIP3 H221830 0.673 8.606 0.552 -1.1455 -1.0759 -1.6000 22403TIP3 OH221831 3.457 7.371 2.928 0.0459 -0.6494 0.7939 22403TIP3 H121832 3.396 7.347 2.858 0.1578 -1.0427 0.8316 22403TIP3 H221833 3.541 7.383 2.883 -0.2181 0.7520 0.5977 22404TIP3 OH221834 10.772 6.985 2.525 0.1085 -0.0162 -0.0298 22404TIP3 H121835 10.680 6.973 2.503 -0.0750 -1.3762 1.2973 22404TIP3 H221836 10.817 6.990 2.441 -0.9324 -1.6368 -0.7343 22405TIP3 OH221837 5.297 0.408 19.523 0.1182 0.2016 0.3344 22405TIP3 H121838 5.291 0.335 19.461 -2.2754 1.4723 -1.0784 22405TIP3 H221839 5.262 0.372 19.605 -2.7844 0.0993 -0.8115 22406TIP3 OH221840 10.046 1.551 3.805 0.2264 0.7434 0.7080 22406TIP3 H121841 10.010 1.506 3.882 -1.7804 -1.1313 -1.1796 22406TIP3 H221842 10.101 1.485 3.763 -1.0034 0.7424 -0.9615 22407TIP3 OH221843 2.844 8.926 20.566 0.7728 -0.8403 -0.1268 22407TIP3 H121844 2.813 8.889 20.649 -1.5918 -1.1300 -1.0711 22407TIP3 H221845 2.879 9.012 20.591 0.5784 -1.1352 1.2548 22408TIP3 OH221846 6.901 8.750 20.464 -0.1775 -0.6838 -0.2500 22408TIP3 H121847 6.906 8.723 20.372 0.1142 1.6010 -0.9574 22408TIP3 H221848 6.812 8.729 20.490 -0.3452 -1.1164 -1.1369 22409TIP3 OH221849 3.360 2.891 22.391 0.6652 -0.3723 0.1805 22409TIP3 H121850 3.405 2.961 22.343 0.7351 -0.8448 -0.4454 22409TIP3 H221851 3.371 2.813 22.337 -0.9506 -0.4919 -0.0351 22410TIP3 OH221852 10.262 9.611 2.286 0.1586 0.4570 0.4255 22410TIP3 H121853 10.222 9.541 2.235 -0.9543 1.4233 -0.0755 22410TIP3 H221854 10.307 9.567 2.358 -0.1170 -0.7843 -0.1483 22411TIP3 OH221855 6.620 7.594 1.255 -0.1948 0.0361 -0.6402 22411TIP3 H121856 6.668 7.648 1.319 -1.2613 0.2859 -0.0338 22411TIP3 H221857 6.595 7.516 1.305 0.7133 -0.7261 -1.3206 22412TIP3 OH221858 8.873 0.060 21.655 0.2348 0.2361 0.5756 22412TIP3 H121859 8.863 -0.034 21.639 0.9063 -0.1381 2.1139 22412TIP3 H221860 8.965 0.078 21.638 0.2454 0.4758 0.8627 22413TIP3 OH221861 11.372 7.020 21.353 -0.2431 0.0378 -0.1651 22413TIP3 H121862 11.276 7.023 21.345 -0.1127 1.3509 -1.6663 22413TIP3 H221863 11.387 6.991 21.443 -2.0734 1.5557 0.7088 22414TIP3 OH221864 5.175 2.493 3.122 -0.0982 -0.2720 0.7787 22414TIP3 H121865 5.247 2.432 3.110 1.6826 2.0575 -1.3492 22414TIP3 H221866 5.176 2.515 3.215 0.1981 -2.2207 1.2725 22415TIP3 OH221867 10.362 9.287 22.518 -0.2642 0.3254 0.1229 22415TIP3 H121868 10.348 9.381 22.516 -0.5245 0.2762 -0.5417 22415TIP3 H221869 10.276 9.249 22.503 -0.5907 -0.0698 2.5551 22416TIP3 OH221870 0.478 10.718 19.373 0.4936 0.1375 0.0899 22416TIP3 H121871 0.397 10.667 19.377 1.5281 -1.5295 2.2441 22416TIP3 H221872 0.484 10.748 19.283 -2.8697 0.9673 0.0421 22417TIP3 OH221873 3.916 0.387 21.847 -0.3445 -0.2402 0.1346 22417TIP3 H121874 3.960 0.393 21.932 -0.9959 -0.5160 0.5007 22417TIP3 H221875 3.981 0.416 21.784 0.8135 -1.8484 0.5212 22418TIP3 OH221876 2.424 2.068 3.689 0.1188 0.4685 -0.2077 22418TIP3 H121877 2.392 2.152 3.722 -0.4965 -0.2462 1.0228 22418TIP3 H221878 2.386 2.061 3.601 -1.5928 0.5044 0.4942 22419TIP3 OH221879 6.876 11.055 19.278 -0.3972 -0.6582 -0.2770 22419TIP3 H121880 6.908 11.027 19.364 -1.1501 0.0037 0.2342 22419TIP3 H221881 6.837 11.141 19.294 -0.3209 -0.4141 -1.3342 22420TIP3 OH221882 0.466 5.950 21.981 -0.2932 0.0842 -0.0163 22420TIP3 H121883 0.394 6.003 22.016 -1.3856 -0.3832 -1.4391 22420TIP3 H221884 0.488 5.992 21.898 -0.9697 -1.4386 -1.0240 22421TIP3 OH221885 6.946 11.498 2.444 0.1474 0.4691 0.1805 22421TIP3 H121886 6.889 11.487 2.368 -0.5067 -0.0795 0.7359 22421TIP3 H221887 6.953 11.411 2.482 1.8089 0.4217 -0.1717 22422TIP3 OH221888 4.767 8.724 1.716 0.2246 -0.1821 0.4549 22422TIP3 H121889 4.811 8.699 1.634 -0.5323 0.0034 -0.0144 22422TIP3 H221890 4.686 8.672 1.716 -1.6623 2.5428 -0.7879 22423TIP3 OH221891 3.041 1.633 20.241 -0.0525 0.9182 0.4721 22423TIP3 H121892 3.103 1.662 20.309 -0.4161 0.6958 0.9046 22423TIP3 H221893 3.014 1.545 20.270 -0.7011 1.0867 0.3807 22424TIP3 OH221894 6.713 6.610 0.026 0.4247 0.3384 0.0237 22424TIP3 H121895 6.666 6.548 0.082 -0.3916 -1.3532 -2.3694 22424TIP3 H221896 6.761 6.555 -0.036 -0.3920 2.0561 -2.2838 22425TIP3 OH221897 2.367 4.459 1.194 -0.0643 -0.6390 0.4198 22425TIP3 H121898 2.299 4.496 1.138 -1.4013 0.5995 2.7200 22425TIP3 H221899 2.331 4.375 1.223 0.5863 -1.2371 -0.4677 22426TIP3 OH221900 10.209 9.669 1.537 0.4766 -0.2797 0.6617 22426TIP3 H121901 10.183 9.712 1.618 1.1918 0.6316 0.4197 22426TIP3 H221902 10.291 9.624 1.557 0.3363 -0.5682 0.6015 22427TIP3 OH221903 5.702 7.421 1.372 -0.1294 0.2309 0.1485 22427TIP3 H121904 5.664 7.371 1.443 0.8123 -0.4797 0.1704 22427TIP3 H221905 5.750 7.492 1.416 0.6305 -0.3315 0.2528 22428TIP3 OH221906 10.438 10.588 20.525 0.1511 -0.4689 0.2452 22428TIP3 H121907 10.496 10.589 20.449 -1.0468 -0.1211 -0.6977 22428TIP3 H221908 10.442 10.678 20.559 0.2559 -0.4801 0.2650 22429TIP3 OH221909 3.609 5.664 2.680 0.6561 -0.5076 -0.3121 22429TIP3 H121910 3.686 5.708 2.645 0.8687 -1.4159 -1.0104 22429TIP3 H221911 3.537 5.695 2.626 0.3666 0.9686 0.8485 22430TIP3 OH221912 3.473 5.623 22.111 -0.0299 -0.4485 -0.3120 22430TIP3 H121913 3.496 5.530 22.104 -1.0282 -0.7025 -0.3099 22430TIP3 H221914 3.399 5.625 22.172 0.8849 0.5062 0.8298 22431TIP3 OH221915 6.140 0.062 20.047 0.5866 -0.3019 0.0896 22431TIP3 H121916 6.158 -0.007 20.111 -0.9841 -1.1928 -0.3726 22431TIP3 H221917 6.143 0.143 20.098 1.0446 -0.8373 0.9349 22432TIP3 OH221918 6.261 7.721 20.349 -0.2047 0.0303 0.0364 22432TIP3 H121919 6.292 7.769 20.426 -1.7616 1.4471 -0.1544 22432TIP3 H221920 6.329 7.657 20.331 0.1028 -0.5084 2.7457 22433TIP3 OH221921 7.054 0.385 2.765 0.5241 -0.0988 -0.2407 22433TIP3 H121922 7.032 0.379 2.858 0.2305 0.4038 -0.2750 22433TIP3 H221923 7.149 0.376 2.762 0.5230 -0.2443 0.0934 22434TIP3 OH221924 6.751 9.207 20.586 0.5128 0.1130 -0.1029 22434TIP3 H121925 6.807 9.229 20.660 -0.1801 0.2570 0.3858 22434TIP3 H221926 6.717 9.120 20.606 -0.0004 0.3232 -0.0530 22435TIP3 OH221927 7.698 8.717 2.727 0.0229 -0.1857 0.2125 22435TIP3 H121928 7.646 8.766 2.664 -0.8904 -0.2748 0.8762 22435TIP3 H221929 7.729 8.640 2.679 0.0948 0.2070 -0.3679 22436TIP3 OH221930 8.258 3.093 0.089 0.5311 0.3963 -0.4378 22436TIP3 H121931 8.283 3.010 0.129 1.9944 1.7426 1.6773 22436TIP3 H221932 8.341 3.130 0.056 0.7605 2.7941 2.4012 22437TIP3 OH221933 9.315 9.464 0.009 0.1278 0.0089 -0.2824 22437TIP3 H121934 9.261 9.488 0.084 0.1172 -0.0713 -0.2649 22437TIP3 H221935 9.265 9.396 -0.036 0.0258 0.2215 -0.4919 22438TIP3 OH221936 0.996 1.146 22.247 -0.3372 -0.3913 0.2479 22438TIP3 H121937 1.070 1.197 22.278 -0.9779 0.3105 0.6349 22438TIP3 H221938 0.943 1.207 22.196 -1.9956 -0.1695 2.0957 22439TIP3 OH221939 0.356 2.105 0.428 -0.1393 -0.1248 0.0264 22439TIP3 H121940 0.447 2.087 0.451 -0.0263 0.0776 -0.2606 22439TIP3 H221941 0.355 2.197 0.402 -0.1288 -0.4934 -1.3912 22440TIP3 OH221942 0.104 0.937 3.062 -0.1035 0.2366 0.5094 22440TIP3 H121943 0.086 0.944 2.968 -1.6980 -0.9283 0.6847 22440TIP3 H221944 0.179 0.994 3.076 -1.0762 2.0430 -1.1225 22441TIP3 OH221945 1.126 9.740 21.447 -0.3446 -0.4588 0.2153 22441TIP3 H121946 1.071 9.662 21.461 -0.4597 -0.2160 1.2271 22441TIP3 H221947 1.071 9.813 21.473 -0.1366 -0.0596 -0.4632 22442TIP3 OH221948 4.837 9.025 0.156 0.1626 0.1796 0.1257 22442TIP3 H121949 4.865 9.042 0.066 -0.0267 -0.3337 -0.0330 22442TIP3 H221950 4.905 8.967 0.192 0.2831 0.4525 0.3417 22443TIP3 OH221951 8.991 2.146 1.781 -1.3242 -0.2904 0.3091 22443TIP3 H121952 8.921 2.211 1.782 -3.1882 -2.1912 0.3094 22443TIP3 H221953 8.974 2.090 1.857 1.0446 -0.0211 1.1173 22444TIP3 OH221954 4.041 3.431 2.543 -0.3420 0.2696 0.1886 22444TIP3 H121955 4.107 3.388 2.598 0.2652 -2.3060 -2.3689 22444TIP3 H221956 3.957 3.404 2.580 0.0485 -1.9682 -0.4376 22445TIP3 OH221957 2.615 5.656 21.546 0.4986 -0.1194 -0.1196 22445TIP3 H121958 2.562 5.591 21.592 -0.1427 -0.9066 -1.9017 22445TIP3 H221959 2.557 5.692 21.479 1.7545 0.1173 -1.1225 22446TIP3 OH221960 11.137 4.364 20.323 0.2678 0.0599 -0.1856 22446TIP3 H121961 11.175 4.381 20.236 -2.5019 1.6272 -1.2175 22446TIP3 H221962 11.057 4.315 20.305 1.3876 -2.8204 1.8743 22447TIP3 OH221963 1.449 9.328 2.137 -0.1255 0.3735 0.3139 22447TIP3 H121964 1.492 9.384 2.072 -0.8817 1.3472 0.6298 22447TIP3 H221965 1.485 9.240 2.120 0.3714 0.7701 -0.8166 22448TIP3 OH221966 7.082 6.227 20.149 -0.5616 0.6949 -0.3691 22448TIP3 H121967 7.103 6.319 20.168 0.2550 0.2237 1.2281 22448TIP3 H221968 6.996 6.230 20.107 -0.9543 2.1248 0.4612 22449TIP3 OH221969 1.968 2.029 19.207 -0.2617 0.4977 0.4004 22449TIP3 H121970 1.879 2.008 19.237 -0.2454 0.1416 0.2078 22449TIP3 H221971 2.025 1.981 19.267 -0.2348 -0.5080 -0.3935 22450TIP3 OH221972 11.477 9.803 19.449 0.0389 0.1017 0.0238 22450TIP3 H121973 11.390 9.766 19.435 0.4273 -0.7663 -0.1775 22450TIP3 H221974 11.493 9.790 19.543 0.1456 -0.1990 -0.0325 22451TIP3 OH221975 8.760 3.002 1.953 -0.8268 -0.0508 -0.2761 22451TIP3 H121976 8.778 2.989 2.046 -1.2706 1.4830 0.0472 22451TIP3 H221977 8.797 2.924 1.911 -1.3456 -1.1918 1.2488 22452TIP3 OH221978 8.950 8.643 1.061 0.1904 0.5114 0.0650 22452TIP3 H121979 8.961 8.554 1.095 0.1282 -0.2738 -1.8497 22452TIP3 H221980 9.022 8.693 1.099 0.2757 -0.3735 1.1026 22453TIP3 OH221981 0.064 3.287 1.881 -0.3477 -0.1295 0.2684 22453TIP3 H121982 0.018 3.370 1.866 -0.2366 -0.2705 -0.9513 22453TIP3 H221983 0.130 3.307 1.947 -0.4818 0.6906 0.1602 22454TIP3 OH221984 2.282 10.439 1.458 -0.5599 0.0529 -0.5072 22454TIP3 H121985 2.218 10.429 1.387 0.9112 -2.1546 -1.6458 22454TIP3 H221986 2.262 10.368 1.519 -0.6943 0.8506 0.3982 22455TIP3 OH221987 9.998 8.078 3.248 0.1358 -0.3092 0.2017 22455TIP3 H121988 9.958 8.048 3.330 0.1847 0.6016 0.5674 22455TIP3 H221989 10.088 8.044 3.252 0.1445 -0.2550 0.5310 22456TIP3 OH221990 7.228 8.692 2.695 -1.0651 0.7835 -0.1117 22456TIP3 H121991 7.174 8.769 2.715 -0.0208 1.6272 -0.5003 22456TIP3 H221992 7.166 8.619 2.698 -1.9097 1.5091 1.1622 22457TIP3 OH221993 4.215 8.751 19.435 0.6930 -0.2889 0.1137 22457TIP3 H121994 4.261 8.834 19.444 0.1781 -0.1909 2.4646 22457TIP3 H221995 4.281 8.690 19.403 1.1253 0.9415 -1.4338 22458TIP3 OH221996 6.805 10.622 1.501 0.3679 -0.2734 0.0039 22458TIP3 H121997 6.829 10.570 1.424 -0.2922 2.1259 -1.9310 22458TIP3 H221998 6.845 10.708 1.486 2.2048 -0.3111 3.5141 22459TIP3 OH221999 5.313 3.481 20.861 -0.0674 -0.0466 0.2846 22459TIP3 H122000 5.301 3.418 20.789 -0.3551 -0.2102 0.4737 22459TIP3 H222001 5.230 3.478 20.909 -0.2432 0.8046 0.0420 22460TIP3 OH222002 5.997 1.232 2.422 -0.1575 -0.2085 0.3472 22460TIP3 H122003 5.990 1.137 2.416 1.1752 -0.3006 -0.0910 22460TIP3 H222004 5.928 1.258 2.483 -0.2964 -1.4836 0.7512 22461TIP3 OH222005 6.188 10.333 0.634 0.0040 0.1226 0.1124 22461TIP3 H122006 6.194 10.422 0.599 1.5665 -0.3749 -0.9697 22461TIP3 H222007 6.183 10.277 0.557 -1.1430 -0.7432 0.7811 22462TIP3 OH222008 8.619 11.297 20.535 -0.2661 0.3583 -0.0997 22462TIP3 H122009 8.580 11.220 20.578 1.2855 0.1177 0.9477 22462TIP3 H222010 8.710 11.296 20.563 -0.3872 3.0477 0.5956 22463TIP3 OH222011 6.775 6.416 19.233 -0.6671 0.5595 0.1676 22463TIP3 H122012 6.716 6.369 19.174 -0.8810 0.7896 0.1935 22463TIP3 H222013 6.836 6.350 19.264 -0.7516 0.3718 -0.0661 22464TIP3 OH222014 0.435 0.541 2.779 -0.2285 -0.3023 -0.3664 22464TIP3 H122015 0.477 0.618 2.817 0.7468 -0.2093 -1.5699 22464TIP3 H222016 0.478 0.530 2.694 -1.2214 -1.4430 -0.7438 22465TIP3 OH222017 6.175 10.793 0.103 0.4008 0.4280 0.3252 22465TIP3 H122018 6.217 10.754 0.179 0.0848 -0.4612 0.0576 22465TIP3 H222019 6.169 10.722 0.039 -1.9357 0.3466 0.5182 22466TIP3 OH222020 9.916 1.513 2.950 0.3914 -0.6182 -0.1397 22466TIP3 H122021 9.874 1.470 3.024 0.2646 -3.3962 -1.7010 22466TIP3 H222022 9.844 1.555 2.903 0.2111 -0.4301 0.2990 22467TIP3 OH222023 10.066 8.181 1.163 0.3800 -0.7008 0.2280 22467TIP3 H122024 10.121 8.256 1.188 0.4882 -0.5948 -0.3217 22467TIP3 H222025 9.981 8.219 1.144 0.2662 -0.7963 0.5347 22468TIP3 OH222026 8.863 10.986 1.266 0.1210 0.3451 0.2033 22468TIP3 H122027 8.954 10.976 1.294 -0.2909 0.9425 1.9256 22468TIP3 H222028 8.814 10.930 1.326 -0.9183 2.4536 1.4505 22469TIP3 OH222029 1.700 1.956 19.261 -0.1495 -0.4228 -0.0880 22469TIP3 H122030 1.705 1.904 19.181 -2.1269 0.1847 -0.6550 22469TIP3 H222031 1.616 1.932 19.300 -1.2128 2.3704 -0.4468 22470TIP3 OH222032 3.873 7.227 21.022 0.4418 0.7746 -0.1533 22470TIP3 H122033 3.936 7.300 21.019 0.3757 0.8084 -0.7934 22470TIP3 H222034 3.796 7.264 21.064 0.1602 1.2713 -1.0950 22471TIP3 OH222035 0.389 4.226 1.701 0.4189 0.7600 0.2429 22471TIP3 H122036 0.301 4.262 1.691 -0.7040 -0.9060 3.0398 22471TIP3 H222037 0.378 4.132 1.692 1.8705 0.4855 0.9269 22472TIP3 OH222038 9.572 7.399 3.117 0.1489 -0.4387 -0.4868 22472TIP3 H122039 9.499 7.340 3.136 -0.8256 0.7214 -0.4685 22472TIP3 H222040 9.549 7.440 3.033 1.6857 -1.3727 -1.4320 22473TIP3 OH222041 10.790 7.316 3.111 0.3031 0.5198 0.6295 22473TIP3 H122042 10.729 7.387 3.130 -0.5386 -0.1696 0.5410 22473TIP3 H222043 10.831 7.342 3.029 -0.0586 0.8646 0.5521 22474TIP3 OH222044 9.184 2.484 22.373 0.6402 -0.0341 -0.3421 22474TIP3 H122045 9.273 2.497 22.404 1.1674 0.2957 -1.9180 22474TIP3 H222046 9.143 2.430 22.441 1.8719 0.2120 0.6425 22475TIP3 OH222047 6.741 7.838 0.782 -0.3488 -0.3098 -0.1379 22475TIP3 H122048 6.760 7.756 0.737 0.1817 -0.3876 0.2084 22475TIP3 H222049 6.824 7.861 0.825 0.0992 1.3535 -1.7242 22476TIP3 OH222050 7.363 8.146 0.472 -0.0503 -0.4952 -0.1433 22476TIP3 H122051 7.404 8.065 0.503 -0.6817 -0.9363 -0.4320 22476TIP3 H222052 7.270 8.136 0.494 -0.1357 0.1464 -0.1927 22477TIP3 OH222053 2.973 5.605 2.256 0.4585 0.0811 0.0278 22477TIP3 H122054 2.999 5.627 2.346 0.4835 0.8098 -0.1532 22477TIP3 H222055 2.940 5.515 2.262 0.2261 0.2124 0.8091 22478TIP3 OH222056 4.288 3.376 20.011 0.4713 -0.4024 0.6190 22478TIP3 H122057 4.236 3.304 19.975 1.2346 -0.7059 0.0932 22478TIP3 H222058 4.270 3.450 19.953 0.4083 -0.4315 0.6016 22479TIP3 OH222059 5.693 2.867 0.897 -0.0149 0.4058 -0.5573 22479TIP3 H122060 5.745 2.941 0.930 -0.9169 1.0856 -0.6257 22479TIP3 H222061 5.751 2.791 0.907 0.0234 0.6769 1.9596 22480TIP3 OH222062 4.402 10.874 21.600 -0.5347 -0.5485 -0.4513 22480TIP3 H122063 4.355 10.890 21.682 -1.2550 -0.8546 -0.7986 22480TIP3 H222064 4.490 10.907 21.616 -0.9088 0.1884 0.1632 22481TIP3 OH222065 6.257 5.003 2.641 0.2518 0.0776 0.2077 22481TIP3 H122066 6.280 4.960 2.558 1.2561 0.3392 0.3370 22481TIP3 H222067 6.282 5.095 2.627 1.8292 -0.1425 1.2958 22482TIP3 OH222068 6.860 11.233 20.422 -0.0789 -0.1629 0.0662 22482TIP3 H122069 6.954 11.232 20.402 -0.2080 0.0848 -0.5673 22482TIP3 H222070 6.840 11.144 20.448 0.1862 -0.3924 -0.5014 22483TIP3 OH222071 1.082 8.663 21.148 -0.4799 -0.2831 -0.1589 22483TIP3 H122072 1.040 8.620 21.222 -1.8066 -0.7320 -1.1366 22483TIP3 H222073 1.129 8.592 21.103 1.3783 0.2109 0.9170 22484TIP3 OH222074 7.879 4.349 2.887 0.0701 0.1390 0.1389 22484TIP3 H122075 7.787 4.359 2.862 -0.0044 -1.3437 -0.2742 22484TIP3 H222076 7.924 4.329 2.805 0.4602 -0.8906 0.5837 22485TIP3 OH222077 6.116 8.768 1.096 0.5690 0.1617 -0.0794 22485TIP3 H122078 6.148 8.851 1.061 -0.1604 0.2706 -0.4963 22485TIP3 H222079 6.195 8.715 1.107 1.3437 1.5985 2.1368 22486TIP3 OH222080 10.290 3.951 2.400 0.1547 -0.8406 0.6327 22486TIP3 H122081 10.269 3.969 2.308 -1.4731 -0.7370 0.9969 22486TIP3 H222082 10.267 4.032 2.446 0.5111 -1.0575 1.1963 22487TIP3 OH222083 5.585 3.248 21.682 -0.5100 -0.1975 0.4894 22487TIP3 H122084 5.608 3.341 21.676 0.3720 -0.4938 -1.8868 22487TIP3 H222085 5.489 3.248 21.690 -0.7514 0.9692 -1.4841 22488TIP3 OH222086 8.764 7.815 2.058 -0.4418 0.1784 -1.1456 22488TIP3 H122087 8.725 7.836 2.143 -0.7246 -1.7351 -0.7563 22488TIP3 H222088 8.727 7.880 1.998 1.4280 2.9726 0.5222 22489TIP3 OH222089 0.352 7.847 0.528 -0.0836 0.3851 -0.0397 22489TIP3 H122090 0.278 7.839 0.467 -0.3028 0.3685 0.2261 22489TIP3 H222091 0.399 7.925 0.498 0.4426 -0.2444 -0.8997 22490TIP3 OH222092 11.504 0.756 20.134 0.4273 0.2492 0.0312 22490TIP3 H122093 11.586 0.706 20.134 0.5204 0.3620 -1.2112 22490TIP3 H222094 11.440 0.698 20.175 1.1101 0.1349 0.9499 22491TIP3 OH222095 9.874 1.918 22.464 -0.4382 -0.2549 -0.1079 22491TIP3 H122096 9.854 1.837 22.511 -0.0135 0.2301 0.9543 22491TIP3 H222097 9.826 1.911 22.382 -1.8267 -0.8188 0.7073 22492TIP3 OH222098 7.380 4.762 1.601 -0.8184 0.4546 -0.0041 22492TIP3 H122099 7.456 4.818 1.618 -0.9972 0.5593 0.4605 22492TIP3 H222100 7.363 4.772 1.508 -1.7756 2.3499 0.3201 22493TIP3 OH222101 2.109 2.708 2.563 0.2861 -0.6701 -0.4928 22493TIP3 H122102 2.086 2.640 2.500 -0.7490 -1.7335 0.9493 22493TIP3 H222103 2.198 2.734 2.540 1.2520 -3.4820 -0.3169 22494TIP3 OH222104 8.669 3.044 0.557 -0.2937 -0.2554 -0.3833 22494TIP3 H122105 8.747 3.049 0.612 1.4345 -2.1880 -2.4416 22494TIP3 H222106 8.626 3.129 0.568 0.1569 -0.3360 3.4605 22495TIP3 OH222107 10.131 9.711 21.048 -0.4114 -0.6488 0.1244 22495TIP3 H122108 10.218 9.728 21.012 -0.5207 -0.1915 0.0669 22495TIP3 H222109 10.115 9.619 21.031 0.3957 -0.9329 0.8288 22496TIP3 OH222110 1.416 5.359 21.877 0.0252 0.3644 0.1052 22496TIP3 H122111 1.465 5.286 21.838 1.3117 -0.0748 2.3102 22496TIP3 H222112 1.337 5.367 21.824 -0.5956 -3.2144 0.2331 22497TIP3 OH222113 0.361 0.382 1.561 0.8726 0.3851 -1.3025 22497TIP3 H122114 0.349 0.377 1.656 -0.2649 -1.5049 -1.4802 22497TIP3 H222115 0.379 0.474 1.543 -1.2767 1.2407 0.4988 22498TIP3 OH222116 7.800 8.069 1.365 0.5143 0.6481 -0.0441 22498TIP3 H122117 7.874 8.020 1.329 0.6841 -0.8529 2.1346 22498TIP3 H222118 7.726 8.009 1.356 -0.2345 1.7041 -1.1863 22499TIP3 OH222119 1.649 3.150 0.269 -0.3114 0.5405 -0.3284 22499TIP3 H122120 1.744 3.147 0.255 0.0135 2.5388 1.0151 22499TIP3 H222121 1.632 3.081 0.332 0.9710 2.5834 2.4790 22500TIP3 OH222122 8.806 10.606 0.633 -0.2008 0.7052 0.1818 22500TIP3 H122123 8.786 10.563 0.716 -0.6973 0.6757 0.0511 22500TIP3 H222124 8.849 10.538 0.581 1.4606 1.1386 0.9318 22501TIP3 OH222125 10.625 9.066 21.874 -0.3139 -0.3800 -0.5738 22501TIP3 H122126 10.666 9.148 21.848 -0.1081 0.4042 1.9910 22501TIP3 H222127 10.698 9.008 21.895 -0.4862 -0.7493 -0.9606 22502TIP3 OH222128 2.428 2.912 1.312 0.1429 -0.7553 -0.2076 22502TIP3 H122129 2.402 2.996 1.274 0.9052 0.1454 1.1935 22502TIP3 H222130 2.348 2.880 1.354 0.0356 -0.3867 -0.1250 22503TIP3 OH222131 6.292 1.099 2.089 0.3078 0.1983 0.1670 22503TIP3 H122132 6.240 1.019 2.082 0.5536 0.1285 -1.2187 22503TIP3 H222133 6.234 1.163 2.131 -0.8429 0.0486 -1.1200 22504TIP3 OH222134 0.002 8.918 2.806 0.2605 0.2838 0.3772 22504TIP3 H122135 0.054 8.841 2.831 1.0962 1.0803 1.1790 22504TIP3 H222136 0.066 8.977 2.765 -0.7215 -0.2032 -2.0395 22505TIP3 OH222137 1.674 7.720 2.768 0.3215 -0.1515 0.5975 22505TIP3 H122138 1.602 7.767 2.811 -0.1982 -0.7816 0.4407 22505TIP3 H222139 1.734 7.789 2.740 0.2664 0.3213 1.5945 22506TIP3 OH222140 0.658 3.429 1.696 -0.4433 -0.5996 -0.0451 22506TIP3 H122141 0.712 3.421 1.775 -0.3433 -0.9424 -0.1470 22506TIP3 H222142 0.716 3.402 1.625 -0.8248 -1.1900 -0.1304 22507TIP3 OH222143 2.150 5.666 20.774 -0.5768 0.1543 -0.2674 22507TIP3 H122144 2.060 5.698 20.780 -0.6319 -0.0717 0.2002 22507TIP3 H222145 2.204 5.740 20.802 -0.6826 -0.0343 0.4669 22508TIP3 OH222146 0.271 8.208 19.744 0.0818 0.3515 0.4248 22508TIP3 H122147 0.180 8.186 19.726 -0.0823 2.0048 -0.9411 22508TIP3 H222148 0.267 8.288 19.797 0.7383 0.8735 -0.2945 22509TIP3 OH222149 5.523 2.293 1.287 -0.1479 -0.1509 0.2518 22509TIP3 H122150 5.537 2.326 1.376 0.0384 -0.6089 0.3936 22509TIP3 H222151 5.604 2.248 1.264 -0.8082 -1.5464 0.5225 22510TIP3 OH222152 5.642 5.860 21.030 0.2463 0.0540 -0.0905 22510TIP3 H122153 5.581 5.885 21.100 1.3446 -1.2548 1.4039 22510TIP3 H222154 5.727 5.891 21.060 0.4841 1.1983 -1.8033 22511TIP3 OH222155 6.076 5.537 2.286 0.4118 0.1444 0.3293 22511TIP3 H122156 6.076 5.569 2.376 2.2232 -0.3259 0.5393 22511TIP3 H222157 5.984 5.532 2.262 -0.1740 -0.9183 2.5809 22512TIP3 OH222158 0.615 1.436 22.390 -0.1938 0.9828 -0.8312 22512TIP3 H122159 0.618 1.513 22.446 -2.9521 0.5226 0.0982 22512TIP3 H222160 0.585 1.365 22.447 -0.2442 -0.2003 -2.2566 22513TIP3 OH222161 9.647 5.920 1.037 0.0672 0.7269 0.2399 22513TIP3 H122162 9.733 5.932 1.077 0.6364 1.8728 -1.1965 22513TIP3 H222163 9.590 5.981 1.084 0.5616 1.5494 -0.2014 22514TIP3 OH222164 1.451 3.344 21.410 -0.3371 -0.3085 0.1230 22514TIP3 H122165 1.419 3.256 21.429 -1.2155 -0.1253 -0.4445 22514TIP3 H222166 1.542 3.344 21.440 -0.1557 -1.5710 -0.3740 22515TIP3 OH222167 0.152 10.958 0.525 -0.1531 -0.8032 -0.1698 22515TIP3 H122168 0.233 10.912 0.503 -0.4724 -1.0895 -0.7622 22515TIP3 H222169 0.084 10.890 0.525 -0.8800 -0.1597 -2.4529 22516TIP3 OH222170 10.073 9.927 19.660 -0.4341 0.0567 0.0905 22516TIP3 H122171 10.138 9.935 19.730 1.2227 0.1494 -1.3722 22516TIP3 H222172 10.104 9.989 19.593 1.4742 -4.0123 -3.2218 22517TIP3 OH222173 3.546 11.135 0.110 0.2118 0.1415 0.0130 22517TIP3 H122174 3.571 11.226 0.091 -0.6679 0.1361 -1.3565 22517TIP3 H222175 3.465 11.143 0.161 -0.1792 0.1562 -0.5866 22518TIP3 OH222176 9.803 2.374 2.249 -0.1449 -0.2314 0.2046 22518TIP3 H122177 9.753 2.318 2.190 -0.5682 -0.9538 1.2274 22518TIP3 H222178 9.893 2.368 2.217 -0.2924 -0.9885 -0.0813 22519TIP3 OH222179 6.079 6.178 3.415 0.1596 -0.2288 -0.6274 22519TIP3 H122180 6.054 6.087 3.401 -0.6461 -0.7843 3.2549 22519TIP3 H222181 6.135 6.176 3.492 0.3157 2.5350 -0.5717 22520TIP3 OH222182 6.275 2.612 19.412 -0.1676 -0.1761 0.0019 22520TIP3 H122183 6.288 2.624 19.506 -1.7440 0.6886 0.1359 22520TIP3 H222184 6.290 2.698 19.374 1.4664 -0.7274 -0.6999 22521TIP3 OH222185 2.162 5.630 21.121 -0.8557 0.2015 0.0797 22521TIP3 H122186 2.210 5.622 21.039 1.9684 0.0215 1.6099 22521TIP3 H222187 2.196 5.711 21.161 -1.0540 -0.4615 1.6883 22522TIP3 OH222188 5.064 4.180 22.368 -0.1194 -0.2827 0.5185 22522TIP3 H122189 5.091 4.153 22.280 0.6361 1.3748 0.1947 22522TIP3 H222190 5.089 4.107 22.425 -1.4798 -1.7890 -0.7352 22523TIP3 OH222191 2.765 10.564 20.681 -0.8458 -0.1753 -0.0573 22523TIP3 H122192 2.815 10.557 20.762 2.8239 -0.1977 -2.0862 22523TIP3 H222193 2.715 10.483 20.676 -1.8240 0.1689 2.4561 22524TIP3 OH222194 0.287 2.820 1.966 0.0132 -0.2603 0.4759 22524TIP3 H122195 0.198 2.855 1.962 0.1955 0.4495 1.8886 22524TIP3 H222196 0.317 2.820 1.875 -0.5028 2.0316 0.2260 22525TIP3 OH222197 3.829 9.349 1.105 0.0212 0.5865 0.2625 22525TIP3 H122198 3.903 9.372 1.048 -0.3536 -0.7931 -0.8431 22525TIP3 H222199 3.855 9.381 1.192 1.0877 1.7791 -0.4547 22526TIP3 OH222200 11.273 11.173 0.727 0.6128 0.6566 0.1909 22526TIP3 H122201 11.279 11.264 0.697 1.0871 0.0858 -1.6087 22526TIP3 H222202 11.337 11.126 0.673 -2.1554 -1.3537 -1.6375 22527TIP3 OH222203 5.730 11.146 0.047 0.0459 -0.0329 0.1878 22527TIP3 H122204 5.667 11.112 0.111 0.0487 0.8874 0.7071 22527TIP3 H222205 5.741 11.076 -0.017 -2.8410 0.4090 -0.9237 22528TIP3 OH222206 7.341 7.637 0.150 0.2644 0.1082 0.4071 22528TIP3 H122207 7.325 7.665 0.240 -3.1763 0.0266 -0.0611 22528TIP3 H222208 7.266 7.581 0.128 0.9415 0.1867 -2.5536 22529TIP3 OH222209 7.761 3.659 21.710 -0.5899 -0.0662 0.2361 22529TIP3 H122210 7.699 3.585 21.709 -2.7853 1.5675 2.2337 22529TIP3 H222211 7.787 3.666 21.802 0.5939 0.8624 -0.1504 22530TIP3 OH222212 6.608 10.281 1.113 -1.1620 -0.2583 0.1297 22530TIP3 H122213 6.600 10.220 1.039 -1.1614 -0.8203 0.5903 22530TIP3 H222214 6.526 10.330 1.112 -1.0982 -0.1515 -0.3384 22531TIP3 OH222215 8.842 5.428 21.887 -0.7829 -0.2004 -0.0954 22531TIP3 H122216 8.889 5.468 21.960 -1.7455 0.3160 0.2557 22531TIP3 H222217 8.864 5.335 21.893 -0.3771 -0.0735 0.4841 22532TIP3 OH222218 4.249 1.186 1.990 -0.1550 -0.1857 0.0857 22532TIP3 H122219 4.239 1.093 1.973 0.0593 -0.0957 -0.5699 22532TIP3 H222220 4.210 1.200 2.076 -0.1820 -0.8786 0.1861 22533TIP3 OH222221 7.052 9.441 21.682 -0.2863 0.1134 0.2666 22533TIP3 H122222 7.004 9.384 21.623 0.5637 1.4012 -1.7725 22533TIP3 H222223 7.017 9.421 21.769 -2.9420 -0.5114 -0.8596 22534TIP3 OH222224 0.141 0.545 3.044 -0.2571 -0.1335 0.4708 22534TIP3 H122225 0.101 0.580 2.964 -0.8081 1.4757 1.4059 22534TIP3 H222226 0.169 0.456 3.020 0.3805 0.6037 -1.7500 22535TIP3 OH222227 7.024 7.262 2.655 -0.5255 0.0124 0.6616 22535TIP3 H122228 7.065 7.255 2.569 -0.8545 -1.7518 0.6145 22535TIP3 H222229 7.075 7.204 2.711 -1.4944 -0.3604 1.1788 22536TIP3 OH222230 0.226 10.468 1.443 -0.1149 -0.4922 -0.3891 22536TIP3 H122231 0.305 10.466 1.497 -0.1080 -1.1587 -0.4200 22536TIP3 H222232 0.254 10.510 1.362 -0.1945 0.7881 0.2140 22537TIP3 OH222233 0.794 8.494 21.232 1.0179 -0.1600 0.3860 22537TIP3 H122234 0.713 8.452 21.205 0.1180 1.3507 0.6208 22537TIP3 H222235 0.855 8.422 21.245 0.1098 -1.2502 -1.0498 22538TIP3 OH222236 11.308 8.104 2.844 -0.3960 0.4052 0.2236 22538TIP3 H122237 11.368 8.030 2.853 0.2959 0.8684 -0.4232 22538TIP3 H222238 11.292 8.133 2.934 0.0182 0.0081 0.4280 22539TIP3 OH222239 11.484 8.407 2.651 0.4322 0.2712 -0.1328 22539TIP3 H122240 11.552 8.445 2.706 -1.0002 1.5500 0.8301 22539TIP3 H222241 11.433 8.482 2.621 -1.2689 -0.7308 0.1366 22540TIP3 OH222242 11.326 4.356 0.748 -0.0007 -0.2428 -0.7280 22540TIP3 H122243 11.285 4.381 0.831 -0.5451 0.4798 -1.1982 22540TIP3 H222244 11.416 4.389 0.755 0.5096 -1.6941 0.2453 22541TIP3 OH222245 9.795 10.011 3.973 -0.2053 0.0159 -0.5188 22541TIP3 H122246 9.769 9.919 3.968 0.4734 -0.2092 -0.1095 22541TIP3 H222247 9.891 10.009 3.975 -0.1616 0.7749 -1.1838 22542TIP3 OH222248 5.850 1.575 1.860 -0.5465 0.0633 -0.3260 22542TIP3 H122249 5.900 1.657 1.862 0.1820 -0.3296 -1.5138 22542TIP3 H222250 5.769 1.598 1.814 0.5482 -0.3034 -2.5702 22543TIP3 OH222251 10.558 8.372 2.203 0.3368 0.3741 -0.1745 22543TIP3 H122252 10.634 8.373 2.145 2.5570 -0.2432 2.5139 22543TIP3 H222253 10.528 8.462 2.205 1.3620 0.7476 -0.8533 22544TIP3 OH222254 7.801 1.000 1.996 0.2612 -0.0051 0.0400 22544TIP3 H122255 7.894 1.003 2.017 0.0677 -1.0859 1.2400 22544TIP3 H222256 7.797 0.995 1.901 1.5633 -2.4102 0.0383 22545TIP3 OH222257 1.395 8.469 20.920 -0.4137 0.0470 -0.3282 22545TIP3 H122258 1.426 8.516 20.843 1.0192 -1.1737 -0.5453 22545TIP3 H222259 1.315 8.515 20.946 0.8760 2.5956 -0.4999 22546TIP3 OH222260 8.661 2.998 22.395 0.0057 -0.2283 0.3390 22546TIP3 H122261 8.675 2.904 22.402 -2.5470 -0.7067 0.0033 22546TIP3 H222262 8.702 3.022 22.312 -0.6397 -1.3638 -0.3288 22547TIP3 OH222263 7.314 3.620 2.134 -0.4520 -0.3178 0.0196 22547TIP3 H122264 7.356 3.689 2.082 -2.7097 0.0297 -1.4579 22547TIP3 H222265 7.352 3.539 2.100 2.7885 0.0443 2.2683 22548TIP3 OH222266 0.704 11.263 0.036 -0.1060 0.0603 0.4175 22548TIP3 H122267 0.748 11.231 0.114 -0.6432 -2.9275 -0.3896 22548TIP3 H222268 0.628 11.206 0.026 -3.3259 3.8576 0.7672 22549TIP3 OH222269 6.785 9.892 19.240 0.1730 0.1615 0.2858 22549TIP3 H122270 6.799 9.959 19.307 0.1775 0.1115 0.3356 22549TIP3 H222271 6.812 9.934 19.158 1.8659 -0.3678 0.5511 22550TIP3 OH222272 1.757 9.590 1.772 -0.6396 -0.7454 -0.1030 22550TIP3 H122273 1.674 9.547 1.788 -1.6796 1.4344 0.8128 22550TIP3 H222274 1.734 9.668 1.720 0.5059 0.8872 1.7018 22551TIP3 OH222275 4.432 8.147 22.473 0.9153 0.2826 -0.3771 22551TIP3 H122276 4.475 8.232 22.473 1.3331 0.2723 3.5735 22551TIP3 H222277 4.346 8.163 22.512 0.6235 -0.9593 -0.4552 22552TIP3 OH222278 11.061 5.064 4.261 -0.3433 -0.1016 0.1996 22552TIP3 H122279 11.075 4.970 4.249 -3.1084 -0.5126 -0.3849 22552TIP3 H222280 11.127 5.105 4.205 -0.6281 -1.7715 -1.4634 22553TIP3 OH222281 2.815 4.811 0.436 0.6849 0.8180 -0.7473 22553TIP3 H122282 2.781 4.798 0.348 0.4451 1.6722 -0.7934 22553TIP3 H222283 2.739 4.804 0.494 0.9528 -0.4762 -0.5180 22554TIP3 OH222284 5.485 6.774 19.662 0.3025 -0.1668 1.1126 22554TIP3 H122285 5.563 6.725 19.688 0.1558 0.0198 1.9550 22554TIP3 H222286 5.441 6.794 19.745 -0.4959 -0.0287 0.6679 22555TIP3 OH222287 8.921 11.037 20.954 -0.7053 -0.2271 -0.5295 22555TIP3 H122288 8.872 11.084 20.887 -0.3413 -1.9172 -2.0831 22555TIP3 H222289 8.994 11.095 20.976 -0.1555 -0.1039 -2.5153 22556TIP3 OH222290 2.864 2.983 22.502 -0.0367 0.2743 -0.2718 22556TIP3 H122291 2.891 3.075 22.505 1.4303 -0.1427 0.3618 22556TIP3 H222292 2.916 2.945 22.431 -0.8970 0.0046 -0.7632 22557TIP3 OH222293 7.520 10.543 21.658 0.1459 -0.2749 0.4246 22557TIP3 H122294 7.455 10.478 21.685 -2.2796 2.6587 2.3262 22557TIP3 H222295 7.543 10.588 21.739 -0.2108 2.8125 -1.0468 22558TIP3 OH222296 5.958 0.493 0.674 0.1532 0.4437 -0.2883 22558TIP3 H122297 6.001 0.408 0.674 0.8072 0.7051 -2.5072 22558TIP3 H222298 5.865 0.472 0.670 0.2756 -0.1572 -0.1676 22559TIP3 OH222299 10.258 7.715 2.911 0.5775 -0.5800 -0.2394 22559TIP3 H122300 10.169 7.735 2.885 1.0438 -0.2308 -1.6374 22559TIP3 H222301 10.313 7.760 2.847 1.7740 -0.2358 0.9853 22560TIP3 OH222302 8.870 0.298 1.590 0.4751 0.2764 -0.0633 22560TIP3 H122303 8.928 0.329 1.520 1.0256 0.0381 0.2828 22560TIP3 H222304 8.927 0.290 1.667 0.3103 -1.3579 -0.0776 22561TIP3 OH222305 5.865 5.130 3.198 0.1537 -1.0993 0.4160 22561TIP3 H122306 5.855 5.172 3.113 -1.0926 0.9689 1.4828 22561TIP3 H222307 5.842 5.038 3.183 -2.5370 -0.2973 -1.0487 22562TIP3 OH222308 4.324 0.272 3.004 0.0199 0.3092 0.3522 22562TIP3 H122309 4.289 0.300 2.919 0.5641 1.9746 0.6432 22562TIP3 H222310 4.308 0.345 3.062 -0.9275 -1.0568 1.8947 22563TIP3 OH222311 0.055 5.355 0.871 -0.6505 0.3082 -0.3417 22563TIP3 H122312 0.145 5.351 0.841 -0.4656 1.2153 0.0626 22563TIP3 H222313 0.030 5.447 0.862 -1.5221 0.0792 -0.4119 22564TIP3 OH222314 9.422 0.668 19.942 0.1771 -1.1812 -0.1042 22564TIP3 H122315 9.492 0.647 19.880 0.6876 -0.2577 0.1459 22564TIP3 H222316 9.467 0.690 20.023 -0.3200 0.3699 -0.2132 22565TIP3 OH222317 4.030 6.960 22.059 -0.2959 0.6011 0.2908 22565TIP3 H122318 3.961 6.964 22.124 -0.1641 0.4040 0.4420 22565TIP3 H222319 4.032 7.048 22.021 -1.8781 0.1182 -1.0145 22566TIP3 OH222320 5.200 10.130 1.643 0.5759 0.1765 -0.3708 22566TIP3 H122321 5.200 10.219 1.676 -2.0604 -0.9023 3.1304 22566TIP3 H222322 5.287 10.096 1.666 0.4158 0.8837 1.4387 22567TIP3 OH222323 6.123 4.250 2.706 0.1907 0.5960 -0.0628 22567TIP3 H122324 6.093 4.168 2.746 1.1650 0.7550 1.0410 22567TIP3 H222325 6.208 4.267 2.747 0.1139 2.0360 -0.4508 22568TIP3 OH222326 4.903 6.284 4.402 0.5520 0.2342 0.6646 22568TIP3 H122327 4.869 6.370 4.380 0.6128 -0.3193 -1.8691 22568TIP3 H222328 4.928 6.291 4.495 -0.4525 2.5685 0.8204 22569TIP3 OH222329 1.801 5.658 21.066 -0.5859 -0.1464 0.6579 22569TIP3 H122330 1.804 5.738 21.119 0.0038 -0.1129 0.5799 22569TIP3 H222331 1.790 5.588 21.129 -3.2128 0.1135 0.6195 22570TIP3 OH222332 3.301 1.956 0.934 -0.3272 -0.0529 0.0380 22570TIP3 H122333 3.267 1.990 1.016 0.7739 2.0271 -0.2857 22570TIP3 H222334 3.362 1.887 0.960 1.0170 1.4534 1.1320 22571TIP3 OH222335 4.926 6.383 20.394 -0.0844 -1.2067 0.6472 22571TIP3 H122336 4.845 6.384 20.445 -0.3423 -0.2910 0.2395 22571TIP3 H222337 4.907 6.439 20.318 1.0563 -0.6720 0.7412 22572TIP3 OH222338 5.804 9.084 22.506 0.6383 0.3383 -0.0046 22572TIP3 H122339 5.766 9.014 22.452 1.5268 0.7600 -1.2101 22572TIP3 H222340 5.810 9.159 22.448 0.7963 1.0920 0.9538 22573TIP3 OH222341 3.760 5.569 2.903 0.4138 -0.1276 0.4750 22573TIP3 H122342 3.692 5.577 2.837 -0.0892 -0.9313 0.8831 22573TIP3 H222343 3.841 5.558 2.853 -0.1232 -2.1441 -0.0513 22574TIP3 OH222344 7.584 4.273 0.405 0.1703 -0.3372 -0.0890 22574TIP3 H122345 7.570 4.366 0.389 -1.1737 -0.5909 -0.4986 22574TIP3 H222346 7.610 4.238 0.320 -2.0867 -0.7964 -0.6684 22575TIP3 OH222347 1.772 11.171 20.275 -0.4883 0.6774 -0.2816 22575TIP3 H122348 1.682 11.147 20.253 -0.9884 1.9262 0.2723 22575TIP3 H222349 1.763 11.231 20.350 0.7175 1.7683 -0.9595 22576TIP3 OH222350 0.645 4.246 20.770 0.4301 0.2651 -0.2926 22576TIP3 H122351 0.686 4.330 20.748 0.9439 0.0556 -0.1440 22576TIP3 H222352 0.577 4.269 20.834 0.1383 0.6462 -0.7311 22577TIP3 OH222353 8.747 5.740 21.010 0.4098 -0.0228 -0.3501 22577TIP3 H122354 8.800 5.725 21.088 1.2004 -0.6180 -0.9823 22577TIP3 H222355 8.656 5.726 21.039 0.7542 -1.1750 0.2461 22578TIP3 OH222356 5.747 0.666 2.832 -0.0222 -0.2619 -0.0275 22578TIP3 H122357 5.750 0.646 2.926 -1.2461 -1.5625 -0.2502 22578TIP3 H222358 5.797 0.747 2.825 1.0361 -0.7069 1.5941 22579TIP3 OH222359 3.064 11.401 2.039 0.0965 -0.3763 -0.2580 22579TIP3 H122360 3.071 11.486 2.082 1.7873 -0.3602 -0.4816 22579TIP3 H222361 3.038 11.422 1.949 0.0179 -0.1385 -0.1815 22580TIP3 OH222362 9.364 5.162 1.012 0.3764 0.7543 -0.4501 22580TIP3 H122363 9.374 5.068 0.996 0.3023 0.7711 -0.6005 22580TIP3 H222364 9.336 5.169 1.103 -1.3682 0.5412 -0.9500 22581TIP3 OH222365 1.137 5.873 2.228 0.6348 0.1033 0.3601 22581TIP3 H122366 1.088 5.814 2.171 -0.2998 0.0547 1.1779 22581TIP3 H222367 1.105 5.960 2.205 0.8315 0.1534 0.2750 22582TIP3 OH222368 1.305 4.836 0.870 -0.2118 0.2741 -0.5912 22582TIP3 H122369 1.356 4.917 0.871 1.2153 -0.5337 2.0373 22582TIP3 H222370 1.217 4.863 0.842 0.3847 2.6048 -0.3736 22583TIP3 OH222371 2.249 6.749 3.587 -0.1466 0.2452 -0.0222 22583TIP3 H122372 2.283 6.811 3.523 0.3463 1.5374 1.4325 22583TIP3 H222373 2.155 6.745 3.568 -0.1799 1.4000 -0.1834 22584TIP3 OH222374 0.129 4.737 2.034 0.4722 0.0014 -0.2316 22584TIP3 H122375 0.070 4.663 2.050 0.0121 0.6861 1.4242 22584TIP3 H222376 0.191 4.735 2.107 1.8670 -0.0575 -1.3704 22585TIP3 OH222377 6.348 4.314 0.967 0.0481 -0.8372 -0.1829 22585TIP3 H122378 6.348 4.233 1.019 -0.4255 -0.2002 0.8424 22585TIP3 H222379 6.400 4.375 1.019 -0.6222 -0.1143 -0.3487 22586TIP3 OH222380 4.054 3.452 21.564 -0.3993 -0.2272 0.3972 22586TIP3 H122381 3.999 3.472 21.640 -0.0040 1.7708 0.2191 22586TIP3 H222382 4.009 3.493 21.490 0.8173 0.6702 0.1085 22587TIP3 OH222383 5.405 6.877 0.379 0.0728 0.0182 0.1109 22587TIP3 H122384 5.335 6.893 0.316 0.9981 -1.6117 -1.4243 22587TIP3 H222385 5.486 6.886 0.328 0.8861 -0.6269 1.2360 22588TIP3 OH222386 8.684 2.640 2.251 0.0511 -0.5739 0.2184 22588TIP3 H122387 8.606 2.684 2.285 0.9821 1.3994 -0.1104 22588TIP3 H222388 8.661 2.619 2.160 -0.3556 -0.6525 0.3359 22589TIP3 OH222389 5.584 4.278 0.154 0.2992 0.1585 -0.5843 22589TIP3 H122390 5.602 4.197 0.203 -1.7507 -0.1404 -0.2376 22589TIP3 H222391 5.601 4.348 0.217 -0.7811 -0.1576 0.0851 22590TIP3 OH222392 10.945 1.696 20.625 -0.4370 0.2121 -0.1535 22590TIP3 H122393 10.937 1.746 20.706 0.7656 -1.6478 1.1874 22590TIP3 H222394 11.024 1.729 20.584 0.8750 -1.1201 1.1914 22591TIP3 OH222395 1.554 7.287 0.873 -0.0097 -0.3443 0.4101 22591TIP3 H122396 1.532 7.328 0.789 1.3881 0.1972 0.2769 22591TIP3 H222397 1.531 7.195 0.862 -0.8144 -0.0844 -0.1879 22592TIP3 OH222398 7.332 11.275 2.324 0.0645 -0.2755 0.5620 22592TIP3 H122399 7.331 11.213 2.397 0.6950 0.8669 1.5772 22592TIP3 H222400 7.408 11.250 2.272 -0.6143 -1.3410 0.0688 22593TIP3 OH222401 5.423 4.301 20.963 0.4183 0.0401 -0.2359 22593TIP3 H122402 5.509 4.288 21.003 0.7434 2.6234 0.1120 22593TIP3 H222403 5.382 4.368 21.017 -1.7311 -0.9227 -0.5812 22594TIP3 OH222404 4.354 7.952 2.700 0.2659 0.1748 0.3610 22594TIP3 H122405 4.446 7.939 2.722 -0.4760 -1.3690 3.1288 22594TIP3 H222406 4.307 7.899 2.765 -2.5442 -0.1034 -1.7358 22595TIP3 OH222407 0.513 5.008 20.516 -0.0614 -0.5903 -0.3781 22595TIP3 H122408 0.538 5.099 20.534 2.0685 -0.8688 -1.6212 22595TIP3 H222409 0.423 5.013 20.484 -0.6710 0.8336 1.3688 22596TIP3 OH222410 2.414 11.572 21.485 -0.2380 -0.1446 -0.1409 22596TIP3 H122411 2.425 11.517 21.408 -0.3137 1.6153 -1.4656 22596TIP3 H222412 2.341 11.629 21.464 -0.5570 0.0875 1.4423 22597TIP3 OH222413 10.456 6.803 3.181 0.0249 0.2836 -0.2959 22597TIP3 H122414 10.402 6.772 3.108 0.6164 -1.3970 -0.0544 22597TIP3 H222415 10.398 6.860 3.231 -0.7222 0.5861 -1.4596 22598TIP3 OH222416 4.469 10.144 0.760 0.1187 -0.4993 -0.0598 22598TIP3 H122417 4.561 10.129 0.740 0.1899 0.4008 -0.4341 22598TIP3 H222418 4.436 10.195 0.686 -0.3614 0.3107 0.6916 22599TIP3 OH222419 8.889 3.949 3.224 0.1078 0.5120 -0.2870 22599TIP3 H122420 8.807 3.904 3.206 0.9106 -1.1812 0.0279 22599TIP3 H222421 8.956 3.882 3.212 1.2550 1.1562 1.8687 22600TIP3 OH222422 9.243 5.880 2.405 -0.2371 -0.2523 0.0919 22600TIP3 H122423 9.192 5.952 2.368 -0.5257 0.6778 2.1903 22600TIP3 H222424 9.209 5.869 2.494 3.1766 0.4068 1.6078 22601TIP3 OH222425 4.059 8.817 2.362 0.3792 0.5372 -0.0916 22601TIP3 H122426 4.065 8.874 2.439 0.7346 -0.6866 0.8254 22601TIP3 H222427 4.148 8.815 2.326 0.6364 -0.3091 0.5535 22602TIP3 OH222428 3.529 3.910 19.927 0.0871 -0.3010 -0.4004 22602TIP3 H122429 3.521 3.962 19.847 -0.0514 -0.6450 -0.6111 22602TIP3 H222430 3.546 3.821 19.896 1.3918 -0.1906 -0.0218 22603TIP3 OH222431 4.136 10.322 2.336 0.2870 -0.4386 0.0678 22603TIP3 H122432 4.168 10.398 2.384 -0.0609 -0.1941 -0.0796 22603TIP3 H222433 4.116 10.356 2.248 -0.5666 -0.5321 0.2189 22604TIP3 OH222434 1.207 2.334 1.475 0.1531 -0.0671 -0.2713 22604TIP3 H122435 1.264 2.409 1.494 2.1696 -1.5381 -0.2296 22604TIP3 H222436 1.228 2.270 1.543 2.1606 -2.5898 -3.0101 22605TIP3 OH222437 8.701 3.282 19.300 -0.3418 0.9237 0.0556 22605TIP3 H122438 8.738 3.214 19.356 -2.4871 0.6928 1.3392 22605TIP3 H222439 8.679 3.237 19.218 -1.1047 0.2131 0.6412 22606TIP3 OH222440 10.429 9.241 19.420 -0.0398 0.0552 -0.0805 22606TIP3 H122441 10.486 9.171 19.451 0.2701 0.5142 0.3966 22606TIP3 H222442 10.477 9.281 19.347 0.3078 0.5055 0.3841 22607TIP3 OH222443 6.826 6.806 2.803 0.3484 0.1028 0.2504 22607TIP3 H122444 6.861 6.812 2.892 -1.5678 -0.7166 1.1170 22607TIP3 H222445 6.858 6.722 2.770 -0.9503 -0.7521 1.1220 22608TIP3 OH222446 5.598 8.052 18.807 -0.0255 0.0123 -0.1764 22608TIP3 H122447 5.620 8.077 18.896 -0.5184 1.9211 -0.5274 22608TIP3 H222448 5.641 8.118 18.752 -0.2445 -0.7505 -1.3049 22609TIP3 OH222449 7.337 10.331 19.310 0.6342 -0.2086 0.0574 22609TIP3 H122450 7.273 10.344 19.240 1.1293 0.5292 -0.2727 22609TIP3 H222451 7.415 10.299 19.265 1.0200 0.4647 0.2389 22610TIP3 OH222452 10.928 3.784 21.086 0.0609 0.0146 0.3265 22610TIP3 H122453 10.875 3.823 21.156 2.0009 1.5931 0.9886 22610TIP3 H222454 10.981 3.718 21.131 -0.2263 -0.4879 -0.0651 22611TIP3 OH222455 4.910 8.685 1.484 0.0297 0.3988 -0.3227 22611TIP3 H122456 4.893 8.671 1.391 0.7584 0.6383 -0.4976 22611TIP3 H222457 5.000 8.716 1.488 0.4635 -0.8936 0.5861 22612TIP3 OH222458 0.092 7.316 2.489 0.0135 0.3388 0.0343 22612TIP3 H122459 0.113 7.407 2.466 0.5349 0.0938 -0.4529 22612TIP3 H222460 0.148 7.263 2.433 -3.3390 -0.4352 -2.9190 22613TIP3 OH222461 5.506 6.297 1.277 0.2608 0.1043 -0.4875 22613TIP3 H122462 5.491 6.310 1.371 -0.4023 0.1727 -0.5956 22613TIP3 H222463 5.432 6.244 1.248 -0.8666 2.0860 -1.4260 22614TIP3 OH222464 8.453 1.890 1.863 -0.4190 0.3614 -0.6820 22614TIP3 H122465 8.542 1.920 1.844 0.5212 0.5920 3.3152 22614TIP3 H222466 8.396 1.948 1.811 1.6446 2.8838 -0.3136 22615TIP3 OH222467 10.513 6.426 20.830 0.1287 0.1358 0.6641 22615TIP3 H122468 10.473 6.350 20.788 0.8970 -0.1582 0.4589 22615TIP3 H222469 10.605 6.402 20.842 -0.0347 0.2521 2.4149 22616TIP3 OH222470 1.851 10.945 19.480 -0.5384 -0.2238 0.0038 22616TIP3 H122471 1.895 11.022 19.514 -0.8858 -0.7606 1.7780 22616TIP3 H222472 1.921 10.884 19.459 -0.2845 0.3914 -0.9948 22617TIP3 OH222473 6.945 8.372 20.325 0.4402 -0.5409 0.4536 22617TIP3 H122474 7.035 8.356 20.353 0.5546 0.3745 0.6608 22617TIP3 H222475 6.933 8.316 20.249 1.7270 0.4596 -0.5508 22618TIP3 OH222476 4.203 6.707 20.993 0.1528 -0.7201 -0.1371 22618TIP3 H122477 4.148 6.660 21.056 1.9890 -1.1456 1.2003 22618TIP3 H222478 4.158 6.791 20.981 -0.2833 -0.6356 1.7215 22619TIP3 OH222479 4.592 4.773 19.576 0.4515 0.3542 -0.4784 22619TIP3 H122480 4.616 4.693 19.622 -1.0108 -0.0541 -0.3790 22619TIP3 H222481 4.667 4.791 19.518 0.4047 -1.6603 -1.2441 22620TIP3 OH222482 1.925 6.478 0.598 0.1376 -0.2184 -0.2516 22620TIP3 H122483 1.829 6.473 0.600 0.1497 -1.5523 -1.5504 22620TIP3 H222484 1.949 6.490 0.690 -1.2268 -1.3616 0.3155 22621TIP3 OH222485 4.261 0.123 19.648 -0.2742 0.3122 -0.6275 22621TIP3 H122486 4.256 0.195 19.711 0.1167 -0.7544 0.6635 22621TIP3 H222487 4.201 0.148 19.578 -0.9846 1.3671 0.3322 22622TIP3 OH222488 7.765 1.238 19.452 -0.0727 -0.2216 0.5055 22622TIP3 H122489 7.704 1.267 19.520 -2.0480 -0.9176 -0.8839 22622TIP3 H222490 7.766 1.309 19.388 -1.0383 -1.0585 -0.4670 22623TIP3 OH222491 1.555 0.334 2.345 -0.0943 -0.0495 0.2395 22623TIP3 H122492 1.649 0.316 2.348 -0.5753 -3.0024 2.2074 22623TIP3 H222493 1.529 0.343 2.437 -1.8566 -0.2371 -0.2019 22624TIP3 OH222494 6.982 2.178 20.225 -0.1129 -0.4083 -0.4759 22624TIP3 H122495 6.965 2.130 20.144 0.8146 -1.2646 -0.1921 22624TIP3 H222496 6.975 2.111 20.294 -0.8900 0.3031 0.1592 22625TIP3 OH222497 7.606 8.433 19.892 -0.0013 -0.1022 0.4711 22625TIP3 H122498 7.565 8.386 19.819 -0.8119 0.7739 0.3473 22625TIP3 H222499 7.534 8.478 19.934 0.6977 0.6394 0.8912 22626TIP3 OH222500 10.507 5.525 21.489 0.3194 -0.1696 0.9284 22626TIP3 H122501 10.590 5.510 21.534 0.0818 0.2049 1.5010 22626TIP3 H222502 10.468 5.600 21.535 -0.5896 -0.6885 1.0260 22627TIP3 OH222503 8.623 3.905 3.735 0.4818 0.0412 -0.1898 22627TIP3 H122504 8.543 3.957 3.741 0.7931 0.4031 1.3860 22627TIP3 H222505 8.648 3.910 3.643 -1.0446 0.2991 -0.6254 22628TIP3 OH222506 7.958 2.821 3.938 0.0873 -0.1828 -0.2147 22628TIP3 H122507 7.967 2.915 3.950 -0.2232 0.1536 -2.2934 22628TIP3 H222508 8.028 2.783 3.991 -2.4075 0.8316 4.3407 22629TIP3 OH222509 9.991 5.105 1.465 -0.5253 0.0562 0.1016 22629TIP3 H122510 10.062 5.094 1.529 -0.5448 -2.4813 -0.1930 22629TIP3 H222511 10.026 5.167 1.401 1.5463 -1.2389 -0.1243 22630TIP3 OH222512 8.220 0.316 19.260 -0.4648 0.3276 -0.2438 22630TIP3 H122513 8.272 0.245 19.221 -0.1203 0.5750 -0.2320 22630TIP3 H222514 8.154 0.271 19.313 -0.3337 0.0128 -0.3478 22631TIP3 OH222515 10.611 3.746 21.221 -0.5925 -0.3511 0.3476 22631TIP3 H122516 10.558 3.704 21.154 -0.4141 -0.8222 0.4952 22631TIP3 H222517 10.635 3.675 21.281 0.6448 -0.2679 -0.0049 22632TIP3 OH222518 2.901 0.844 2.344 -0.5160 -0.2455 -0.2790 22632TIP3 H122519 2.893 0.750 2.327 0.3000 -0.7487 1.8361 22632TIP3 H222520 2.817 0.881 2.316 -1.2458 -1.7536 -0.1723 22633TIP3 OH222521 9.676 4.218 21.523 0.5703 -0.5878 -0.2827 22633TIP3 H122522 9.705 4.299 21.481 1.2303 -0.6215 0.0830 22633TIP3 H222523 9.596 4.194 21.477 0.6920 -0.0447 -0.7900 22634TIP3 OH222524 10.721 2.646 21.377 0.5361 -0.1152 -0.1146 22634TIP3 H122525 10.629 2.624 21.391 0.4488 0.2585 -0.0832 22634TIP3 H222526 10.763 2.562 21.359 0.4639 -0.4920 1.3433 22635TIP3 OH222527 3.401 4.733 0.983 -0.5901 -0.1005 0.2384 22635TIP3 H122528 3.330 4.750 1.045 1.3349 0.0998 2.5110 22635TIP3 H222529 3.459 4.672 1.029 1.8010 1.3856 -0.6163 22636TIP3 OH222530 2.682 8.681 20.642 0.3210 0.2231 0.0263 22636TIP3 H122531 2.627 8.693 20.720 0.1807 -1.8546 0.3063 22636TIP3 H222532 2.625 8.704 20.569 0.4534 2.2082 0.4971 22637TIP3 OH222533 6.670 2.015 21.318 -0.4900 -0.1344 0.2183 22637TIP3 H122534 6.709 2.045 21.400 -0.1068 -0.3642 0.1218 22637TIP3 H222535 6.596 2.074 21.304 -0.8099 -0.3533 0.9425 22638TIP3 OH222536 8.105 9.067 19.642 -0.0379 -0.2389 0.0144 22638TIP3 H122537 8.073 8.978 19.629 -0.0609 -0.1967 -0.2278 22638TIP3 H222538 8.104 9.106 19.555 -0.2484 0.0731 0.1541 22639TIP3 OH222539 5.562 7.548 0.666 -0.1317 0.3093 -0.4715 22639TIP3 H122540 5.634 7.499 0.705 0.2909 0.6499 -0.8224 22639TIP3 H222541 5.557 7.629 0.717 -0.4364 0.1758 -0.2834 22640TIP3 OH222542 7.160 3.810 21.321 0.7559 -0.0128 -0.0190 22640TIP3 H122543 7.158 3.847 21.233 -0.7823 1.9199 0.7559 22640TIP3 H222544 7.110 3.728 21.313 -0.6326 0.8644 -0.6819 22641TIP3 OH222545 3.807 10.395 1.498 0.0462 0.3944 -0.4846 22641TIP3 H122546 3.745 10.346 1.551 2.6732 -0.5578 1.9405 22641TIP3 H222547 3.808 10.482 1.536 -0.5221 0.7272 -1.2024 22642TIP3 OH222548 7.317 8.528 0.210 -0.2119 -0.3899 0.0256 22642TIP3 H122549 7.376 8.466 0.253 -0.0780 -0.9492 -0.9346 22642TIP3 H222550 7.372 8.604 0.190 -0.2034 -0.2529 0.5548 22643TIP3 OH222551 0.913 10.129 19.891 -0.1192 -0.2513 0.2222 22643TIP3 H122552 0.979 10.190 19.922 -3.1905 2.7323 1.4595 22643TIP3 H222553 0.903 10.149 19.798 -1.5305 1.7271 0.7445 22644TIP3 OH222554 6.327 0.232 4.053 -0.5436 -0.2877 0.3919 22644TIP3 H122555 6.304 0.291 4.125 1.8568 0.7513 0.4033 22644TIP3 H222556 6.308 0.283 3.974 -2.4293 -1.1348 0.2507 22645TIP3 OH222557 7.153 2.763 0.731 -0.3991 0.3202 0.4421 22645TIP3 H122558 7.107 2.787 0.811 -0.2343 -1.7121 1.1980 22645TIP3 H222559 7.196 2.843 0.703 0.3617 0.8658 2.9381 22646TIP3 OH222560 2.704 1.201 2.140 -0.1240 -0.3855 0.2894 22646TIP3 H122561 2.732 1.269 2.200 -0.8687 0.4272 -0.2546 22646TIP3 H222562 2.628 1.238 2.095 0.2540 -1.0571 -0.9658 22647TIP3 OH222563 7.101 10.067 1.177 0.4524 0.0600 -0.1611 22647TIP3 H122564 7.110 10.159 1.155 -2.0430 -0.2698 -3.2179 22647TIP3 H222565 7.058 10.028 1.101 1.0569 -3.5798 1.1675 22648TIP3 OH222566 9.162 10.204 0.600 -0.2987 0.0548 -0.1064 22648TIP3 H122567 9.243 10.155 0.612 -0.1411 -0.2015 -1.9923 22648TIP3 H222568 9.119 10.201 0.686 0.6642 -1.6236 0.3499 22649TIP3 OH222569 4.252 5.995 2.019 0.3165 1.2085 0.2565 22649TIP3 H122570 4.342 5.970 2.001 -0.0144 1.2663 -1.7520 22649TIP3 H222571 4.207 5.912 2.034 0.3497 1.0062 -0.6756 22650TIP3 OH222572 0.117 7.182 19.217 -0.1771 0.2378 -0.2462 22650TIP3 H122573 0.136 7.114 19.152 -0.3619 -2.1175 1.9740 22650TIP3 H222574 0.023 7.174 19.232 0.0504 -0.0984 1.1200 22651TIP3 OH222575 3.061 10.516 20.581 0.2436 -0.3026 0.2257 22651TIP3 H122576 3.039 10.527 20.489 -0.8610 2.1379 0.6935 22651TIP3 H222577 2.978 10.527 20.627 1.1062 0.8025 1.6005 22652TIP3 OH222578 7.141 5.768 1.862 0.6496 0.2335 0.4966 22652TIP3 H122579 7.162 5.706 1.791 -1.2607 1.0627 -0.8893 22652TIP3 H222580 7.060 5.734 1.900 0.2441 1.2161 0.5300 22653TIP3 OH222581 5.159 5.724 3.403 -0.0779 0.2100 -0.0659 22653TIP3 H122582 5.152 5.646 3.349 -0.0407 0.4182 -0.3712 22653TIP3 H222583 5.076 5.771 3.390 -0.4106 -0.1494 0.6971 22654TIP3 OH222584 8.596 0.582 2.431 -0.0080 -0.1137 -0.4050 22654TIP3 H122585 8.512 0.542 2.408 1.6375 -2.6125 -2.5694 22654TIP3 H222586 8.662 0.528 2.388 2.9406 0.4303 2.9242 22655TIP3 OH222587 11.167 8.887 0.171 -0.3388 0.3318 0.1122 22655TIP3 H122588 11.174 8.890 0.076 -0.6348 0.5907 0.0959 22655TIP3 H222589 11.250 8.924 0.203 -0.1444 0.0304 -0.0403 22656TIP3 OH222590 4.195 10.770 21.853 -0.1570 0.2786 -0.3284 22656TIP3 H122591 4.284 10.738 21.844 -0.1281 0.6951 -1.7298 22656TIP3 H222592 4.147 10.730 21.780 -1.4096 -0.8550 1.0537 22657TIP3 OH222593 5.512 10.226 20.107 0.3988 -0.4674 0.1118 22657TIP3 H122594 5.515 10.214 20.202 -2.6156 0.3160 0.3942 22657TIP3 H222595 5.424 10.259 20.089 1.6289 1.6772 -2.7349 22658TIP3 OH222596 4.654 6.020 2.252 0.1815 -0.5503 -0.8894 22658TIP3 H122597 4.706 5.962 2.196 0.3798 -0.6162 -0.6407 22658TIP3 H222598 4.692 6.107 2.239 -0.0727 -0.4845 -1.2116 22659TIP3 OH222599 1.833 5.980 1.541 0.0163 0.5461 0.2732 22659TIP3 H122600 1.851 6.026 1.623 2.0892 -0.3300 0.3464 22659TIP3 H222601 1.903 6.008 1.482 -0.6139 0.0235 -0.7510 22660TIP3 OH222602 7.681 5.107 20.709 -0.2582 -0.0437 0.3016 22660TIP3 H122603 7.605 5.098 20.766 -0.6809 -1.1131 -0.4078 22660TIP3 H222604 7.738 5.034 20.732 -0.3639 -0.4002 -0.5423 22661TIP3 OH222605 7.999 0.877 2.686 -0.0353 -0.2368 0.6283 22661TIP3 H122606 7.928 0.932 2.721 0.4526 0.5104 0.4590 22661TIP3 H222607 8.010 0.809 2.752 -0.4333 0.0554 1.0074 22662TIP3 OH222608 8.197 8.275 2.434 -0.1335 -0.6014 0.0745 22662TIP3 H122609 8.231 8.216 2.367 -0.3875 -1.0665 0.3479 22662TIP3 H222610 8.102 8.267 2.428 -0.2254 0.7142 -0.7040 22663TIP3 OH222611 3.256 11.087 2.356 0.0618 -0.0510 0.3080 22663TIP3 H122612 3.163 11.110 2.362 -0.1430 -0.7795 0.0271 22663TIP3 H222613 3.256 10.992 2.345 0.9113 -0.3618 2.4755 22664TIP3 OH222614 4.119 3.251 0.901 0.5642 -0.3746 -0.0310 22664TIP3 H122615 4.205 3.284 0.874 0.6758 -1.6714 -1.3790 22664TIP3 H222616 4.057 3.301 0.848 0.5555 -0.3569 -0.0043 22665TIP3 OH222617 8.186 1.267 0.812 -0.6994 -0.2111 -0.1061 22665TIP3 H122618 8.227 1.225 0.736 -0.8698 -1.1698 0.3148 22665TIP3 H222619 8.094 1.241 0.807 -0.6242 -0.6614 0.6691 22666TIP3 OH222620 4.681 1.394 3.490 0.2247 -0.2207 -0.4469 22666TIP3 H122621 4.590 1.420 3.477 0.2011 -0.2660 -0.3699 22666TIP3 H222622 4.682 1.351 3.575 0.1533 -1.0024 -0.8329 22667TIP3 OH222623 8.658 9.851 2.545 0.1108 -0.6430 0.4516 22667TIP3 H122624 8.657 9.934 2.499 3.5430 0.2014 1.6307 22667TIP3 H222625 8.662 9.785 2.476 -0.7809 0.2497 -0.4728 22668TIP3 OH222626 9.261 2.246 1.182 0.0069 -0.0897 0.6029 22668TIP3 H122627 9.168 2.253 1.160 -0.9057 0.2006 3.9757 22668TIP3 H222628 9.301 2.323 1.142 -1.2939 0.1436 -0.3313 22669TIP3 OH222629 3.512 8.524 0.959 0.3742 0.1836 0.2566 22669TIP3 H122630 3.448 8.581 0.917 0.7019 0.9944 0.8443 22669TIP3 H222631 3.461 8.474 1.023 0.3198 0.8287 0.7249 22670TIP3 OH222632 3.009 1.393 2.291 0.4011 -0.1289 0.4387 22670TIP3 H122633 2.916 1.411 2.279 0.5676 0.2442 -0.4101 22670TIP3 H222634 3.016 1.298 2.288 -0.0582 -0.2092 1.4407 22671TIP3 OH222635 10.918 0.427 21.619 -0.5666 0.3070 0.2682 22671TIP3 H122636 10.951 0.413 21.530 1.2869 1.5273 0.7002 22671TIP3 H222637 10.966 0.364 21.672 0.9863 1.8983 0.8659 22672TIP3 OH222638 1.710 6.718 2.103 0.0639 -0.0822 0.4505 22672TIP3 H122639 1.763 6.698 2.181 -0.7420 1.7937 1.5533 22672TIP3 H222640 1.623 6.682 2.123 -0.0020 -0.0666 0.1974 22673TIP3 OH222641 1.901 7.004 19.331 -0.0937 -0.3128 -0.4646 22673TIP3 H122642 1.982 7.040 19.366 -0.3747 -0.2483 0.1223 22673TIP3 H222643 1.908 7.018 19.236 0.4504 -0.0489 -0.3919 22674TIP3 OH222644 11.364 11.344 20.286 -0.1029 0.4202 -0.0995 22674TIP3 H122645 11.429 11.340 20.216 -0.7475 0.5182 -0.7108 22674TIP3 H222646 11.310 11.266 20.273 -1.5775 1.5483 -1.0622 22675TIP3 OH222647 7.278 2.370 1.573 -0.4815 -0.1328 0.1502 22675TIP3 H122648 7.364 2.413 1.578 0.0594 -1.2639 1.0389 22675TIP3 H222649 7.285 2.312 1.497 -0.8636 0.5835 -0.4459 22676TIP3 OH222650 6.797 4.583 21.207 -0.2698 -0.3669 0.3768 22676TIP3 H122651 6.716 4.626 21.232 0.1472 0.5916 0.1312 22676TIP3 H222652 6.797 4.584 21.111 -0.1631 -0.7482 0.3706 22677TIP3 OH222653 8.894 3.630 3.749 -0.2398 0.1447 0.4802 22677TIP3 H122654 8.900 3.537 3.725 0.2704 0.3839 -0.3452 22677TIP3 H222655 8.969 3.644 3.806 1.6995 0.8118 -2.0638 22678TIP3 OH222656 0.312 5.689 3.671 -0.2505 -0.4700 0.0297 22678TIP3 H122657 0.217 5.699 3.658 0.0420 1.7387 -0.9220 22678TIP3 H222658 0.333 5.748 3.743 0.5659 0.0846 -0.6395 22679TIP3 OH222659 6.877 3.859 3.508 1.0265 -0.3533 0.0502 22679TIP3 H122660 6.942 3.789 3.519 0.3728 -1.0989 -0.6872 22679TIP3 H222661 6.810 3.821 3.451 -0.0297 0.4207 0.7305 22680TIP3 OH222662 4.245 3.278 21.565 -0.0801 0.4074 0.3203 22680TIP3 H122663 4.161 3.325 21.566 -1.4170 -1.8480 0.4503 22680TIP3 H222664 4.221 3.186 21.571 2.4319 -0.3359 0.0464 22681TIP3 OH222665 8.191 8.377 1.708 -0.2888 -0.2402 -0.7140 22681TIP3 H122666 8.184 8.456 1.763 1.0037 -0.3674 -0.3179 22681TIP3 H222667 8.116 8.324 1.732 -0.2613 0.1368 0.2441 22682TIP3 OH222668 0.491 3.081 1.172 -0.9539 -0.3459 0.6639 22682TIP3 H122669 0.573 3.110 1.131 -0.4350 -2.5096 0.0677 22682TIP3 H222670 0.517 3.009 1.229 -2.2566 -0.0230 1.7128 22683TIP3 OH222671 7.183 4.876 2.463 -0.3591 0.3726 -0.6255 22683TIP3 H122672 7.150 4.955 2.506 -0.8069 -0.9701 1.6978 22683TIP3 H222673 7.105 4.822 2.450 0.2962 -1.0460 0.9512 22684TIP3 OH222674 4.628 4.224 19.311 0.2593 0.0704 0.2819 22684TIP3 H122675 4.653 4.132 19.308 0.4646 0.0792 1.4459 22684TIP3 H222676 4.554 4.228 19.371 1.1630 0.8560 1.3793 22685TIP3 OH222677 2.181 0.657 20.515 0.4930 -0.4955 -0.1307 22685TIP3 H122678 2.255 0.598 20.504 2.8367 2.3743 -0.8039 22685TIP3 H222679 2.123 0.637 20.441 1.4088 -1.6456 -0.5655 22686TIP3 OH222680 10.153 9.093 20.376 0.4375 -0.1007 -0.3118 22686TIP3 H122681 10.113 9.009 20.354 0.8636 -0.2592 -0.4869 22686TIP3 H222682 10.239 9.071 20.411 0.3708 0.2390 0.0823 22687TIP3 OH222683 9.790 9.773 0.354 -0.3579 0.3122 -0.1337 22687TIP3 H122684 9.743 9.773 0.438 0.4910 -1.3607 0.3892 22687TIP3 H222685 9.863 9.712 0.368 0.3624 0.7569 -1.7927 22688TIP3 OH222686 5.979 10.334 22.173 0.5595 1.0596 -0.4295 22688TIP3 H122687 5.985 10.285 22.255 1.2729 -0.4825 -1.3626 22688TIP3 H222688 5.889 10.366 22.171 -1.0779 -3.0651 -1.2703 22689TIP3 OH222689 0.300 7.589 1.748 -0.0848 -0.0149 -0.6535 22689TIP3 H122690 0.358 7.637 1.689 -2.1196 1.4757 -1.5546 22689TIP3 H222691 0.312 7.631 1.833 -1.4060 1.8357 -1.3108 22690TIP3 OH222692 5.597 8.533 1.228 0.2258 -0.0554 -0.1614 22690TIP3 H122693 5.586 8.445 1.266 0.1809 0.5941 1.4034 22690TIP3 H222694 5.511 8.555 1.193 0.4517 -0.9613 -1.3574 22691TIP3 OH222695 0.895 2.477 2.009 -0.2916 0.2271 -0.0901 22691TIP3 H122696 0.980 2.446 1.979 0.0434 1.2386 -0.2314 22691TIP3 H222697 0.841 2.398 2.015 1.0272 -0.6272 1.2937 22692TIP3 OH222698 0.067 3.411 20.508 0.1725 -0.3621 0.4308 22692TIP3 H122699 0.072 3.316 20.520 1.9227 -0.5732 -1.3950 22692TIP3 H222700 0.158 3.439 20.503 -0.2933 1.6213 2.0890 22693TIP3 OH222701 5.726 1.835 20.309 0.1210 -0.0331 -0.5438 22693TIP3 H122702 5.804 1.842 20.364 -0.2568 -0.2116 0.0236 22693TIP3 H222703 5.732 1.749 20.268 0.3348 0.0451 -0.6774 22694TIP3 OH222704 4.151 1.208 19.642 -0.1469 -0.2100 -0.6569 22694TIP3 H122705 4.120 1.141 19.581 0.6747 -0.7957 -0.4393 22694TIP3 H222706 4.077 1.221 19.702 0.4486 -2.6700 0.7706 22695TIP3 OH222707 7.199 4.667 20.554 0.1539 0.1874 1.0807 22695TIP3 H122708 7.188 4.639 20.645 1.7776 -2.7099 0.5170 22695TIP3 H222709 7.211 4.585 20.505 2.8165 1.7621 -1.1997 22696TIP3 OH222710 11.514 8.369 20.033 0.2208 -0.5029 -0.6675 22696TIP3 H122711 11.437 8.314 20.022 0.3435 -1.0113 0.7257 22696TIP3 H222712 11.480 8.458 20.036 -0.1725 -0.6321 -1.2336 22697TIP3 OH222713 11.310 7.381 20.966 -0.1093 -0.0809 0.0322 22697TIP3 H122714 11.255 7.381 20.888 0.3605 -2.4680 -0.3794 22697TIP3 H222715 11.249 7.369 21.039 -0.2925 -1.2990 -0.2974 22698TIP3 OH222716 3.543 3.633 1.175 -0.2032 0.0989 -0.7314 22698TIP3 H122717 3.499 3.673 1.100 0.3678 1.1903 -0.5164 22698TIP3 H222718 3.472 3.603 1.232 -0.6490 0.1188 -1.2717 22699TIP3 OH222719 7.645 10.203 19.706 -0.5304 -0.0720 -0.6227 22699TIP3 H122720 7.611 10.279 19.658 0.5704 -0.5487 -2.2443 22699TIP3 H222721 7.604 10.128 19.664 0.3423 -0.4968 -0.7380 22700TIP3 OH222722 7.543 5.036 19.856 -0.5111 0.3185 0.2590 22700TIP3 H122723 7.592 5.098 19.911 -2.2982 2.1292 -0.0713 22700TIP3 H222724 7.503 4.976 19.918 1.1737 -0.5146 0.5962 22701TIP3 OH222725 6.926 5.583 2.998 0.6185 -0.0790 0.3876 22701TIP3 H122726 6.972 5.529 2.934 0.3860 -0.2624 0.3704 22701TIP3 H222727 6.988 5.593 3.070 -0.2094 -2.5878 1.5807 22702TIP3 OH222728 6.849 11.070 21.991 0.9757 -0.3048 0.5200 22702TIP3 H122729 6.862 11.122 21.912 0.3591 0.6596 1.0308 22702TIP3 H222730 6.766 11.024 21.976 1.3952 -0.9560 0.1720 22703TIP3 OH222731 1.750 9.684 19.446 -0.1842 0.4869 0.0081 22703TIP3 H122732 1.836 9.686 19.405 0.2235 0.8628 0.8645 22703TIP3 H222733 1.722 9.593 19.438 0.8735 0.0641 0.9024 22704TIP3 OH222734 3.535 7.033 21.202 0.0250 -0.7491 -0.4425 22704TIP3 H122735 3.447 7.007 21.229 -0.2253 -0.7785 -1.2766 22704TIP3 H222736 3.591 6.961 21.232 -0.4800 -1.6011 -1.4987 22705TIP3 OH222737 2.676 6.031 3.335 0.0811 0.1749 -0.8661 22705TIP3 H122738 2.759 5.984 3.339 0.7059 1.3292 2.4034 22705TIP3 H222739 2.609 5.962 3.346 0.7867 -0.3916 -0.0057 22706TIP3 OH222740 9.090 8.288 20.636 -0.2607 -0.0047 0.3408 22706TIP3 H122741 9.177 8.271 20.598 -0.5404 0.0804 -0.3541 22706TIP3 H222742 9.035 8.217 20.604 -1.1323 1.4325 -1.5658 22707TIP3 OH222743 7.441 9.704 21.214 0.2511 -0.6803 -0.1291 22707TIP3 H122744 7.474 9.640 21.278 0.8514 -1.1464 -0.8904 22707TIP3 H222745 7.346 9.699 21.223 0.3219 -0.3540 1.0893 22708TIP3 OH222746 8.644 9.355 19.090 0.4044 0.3148 -0.6349 22708TIP3 H122747 8.737 9.374 19.075 0.6913 0.4709 1.0684 22708TIP3 H222748 8.620 9.411 19.164 -1.1897 0.6210 -1.3479 22709TIP3 OH222749 8.930 9.337 19.089 -0.4660 0.2893 -0.3224 22709TIP3 H122750 8.979 9.310 19.166 -0.2831 0.5818 -0.3348 22709TIP3 H222751 8.946 9.268 19.025 -1.1113 -0.2705 0.0971 22710TIP3 OH222752 6.332 7.442 20.852 -0.2081 0.0263 0.4594 22710TIP3 H122753 6.357 7.350 20.840 -3.8157 -1.1250 0.6789 22710TIP3 H222754 6.330 7.478 20.763 1.0643 -0.1040 0.3592 22711TIP3 OH222755 7.535 7.884 20.067 0.1554 -0.3453 0.2077 22711TIP3 H122756 7.561 7.833 20.144 -1.0885 -1.4998 -0.0916 22711TIP3 H222757 7.548 7.824 19.993 -0.5457 0.0590 -0.2563 22712TIP3 OH222758 8.599 0.928 2.682 -0.3349 0.3137 0.1354 22712TIP3 H122759 8.505 0.909 2.669 -0.5298 1.3220 0.0222 22712TIP3 H222760 8.638 0.842 2.698 -1.3272 -0.0896 0.4787 22713TIP3 OH222761 1.165 3.212 22.211 0.2392 -0.2565 0.5263 22713TIP3 H122762 1.144 3.153 22.139 -2.2368 0.2956 0.7015 22713TIP3 H222763 1.167 3.155 22.288 -0.3325 -0.3984 0.4450 22714TIP3 OH222764 8.788 6.079 21.784 0.5448 -0.2318 -0.4642 22714TIP3 H122765 8.864 6.029 21.814 0.4071 0.5525 1.2801 22714TIP3 H222766 8.713 6.021 21.800 0.6441 -0.5265 -1.0371 22715TIP3 OH222767 4.005 8.085 21.352 0.7726 -0.0410 0.3420 22715TIP3 H122768 3.985 8.042 21.269 -1.1252 -0.0836 0.7586 22715TIP3 H222769 3.932 8.059 21.410 0.7104 1.9886 1.2544 22716TIP3 OH222770 10.630 6.286 1.752 -0.1220 0.2337 0.2126 22716TIP3 H122771 10.624 6.226 1.678 0.3171 -0.2477 0.5602 22716TIP3 H222772 10.695 6.246 1.810 1.1445 1.6733 -0.1424 22717TIP3 OH222773 3.379 8.567 4.731 -0.4327 -0.0876 0.5888 22717TIP3 H122774 3.317 8.560 4.659 0.0990 1.9763 -0.1351 22717TIP3 H222775 3.454 8.615 4.694 0.4864 -0.2630 2.1192 22718TIP3 OH222776 5.763 0.328 1.091 0.0884 -0.0209 -0.4477 22718TIP3 H122777 5.832 0.314 1.157 -0.2511 0.1269 -0.0541 22718TIP3 H222778 5.717 0.244 1.087 -0.2468 0.1445 -0.0790 22719TIP3 OH222779 5.897 10.385 3.892 -0.3656 0.2770 0.5513 22719TIP3 H122780 5.857 10.464 3.854 1.1095 -0.0825 -1.9813 22719TIP3 H222781 5.855 10.312 3.846 0.1668 -0.2730 0.9269 22720TIP3 OH222782 8.063 0.726 21.439 -0.1372 -0.2054 -0.5863 22720TIP3 H122783 8.077 0.819 21.456 0.5883 -0.0696 -1.7901 22720TIP3 H222784 7.971 0.719 21.415 -0.2520 0.1706 -0.2466 22721TIP3 OH222785 9.851 10.482 2.881 0.2897 0.1501 -0.3565 22721TIP3 H122786 9.823 10.405 2.932 -0.5743 0.0576 -0.9457 22721TIP3 H222787 9.935 10.507 2.920 -0.8706 0.7903 1.8790 22722TIP3 OH222788 5.213 9.962 22.159 0.5268 0.0977 -0.5738 22722TIP3 H122789 5.303 9.977 22.188 0.5769 0.0245 -0.6902 22722TIP3 H222790 5.176 9.903 22.224 0.8638 -0.6499 -1.0528 22723TIP3 OH222791 8.406 11.400 0.679 -0.5224 0.1986 0.5521 22723TIP3 H122792 8.379 11.323 0.628 1.5749 -1.8425 2.2516 22723TIP3 H222793 8.469 11.446 0.623 0.2111 -0.8629 0.4649 22724TIP3 OH222794 8.785 10.108 21.456 -0.3415 0.0690 -0.0869 22724TIP3 H122795 8.850 10.081 21.390 -0.0358 0.5828 -0.0097 22724TIP3 H222796 8.715 10.148 21.405 0.7655 2.2440 -0.0437 22725TIP3 OH222797 10.219 2.417 3.199 0.5458 -0.2805 0.4771 22725TIP3 H122798 10.247 2.488 3.141 1.8523 -0.5010 0.8068 22725TIP3 H222799 10.268 2.340 3.169 -0.8046 -1.0493 0.1621 22726TIP3 OH222800 3.011 5.866 0.379 -0.6484 0.2681 0.2467 22726TIP3 H122801 3.000 5.793 0.318 -0.7732 1.9916 -1.9593 22726TIP3 H222802 2.929 5.915 0.372 0.0575 1.5071 0.3474 22727TIP3 OH222803 9.062 10.680 19.786 0.6297 -0.6351 0.0719 22727TIP3 H122804 9.059 10.747 19.719 1.2330 -0.5811 0.0900 22727TIP3 H222805 9.102 10.723 19.862 0.7043 -0.9153 0.1962 22728TIP3 OH222806 0.249 1.228 1.510 0.5239 -0.5429 0.0778 22728TIP3 H122807 0.315 1.167 1.543 1.0241 0.8457 1.8412 22728TIP3 H222808 0.177 1.221 1.574 -0.7076 -1.3919 -1.3316 22729TIP3 OH222809 8.531 7.360 22.017 0.5600 -1.0139 -0.7239 22729TIP3 H122810 8.506 7.445 21.980 0.2468 -0.3083 1.0019 22729TIP3 H222811 8.466 7.299 21.981 0.0870 -0.3084 -1.0973 22730TIP3 OH222812 2.853 6.029 0.123 -0.4033 -0.5528 -0.9525 22730TIP3 H122813 2.791 6.020 0.196 1.8318 -2.2467 0.8627 22730TIP3 H222814 2.900 6.110 0.141 0.2853 -1.0734 -0.3705 22731TIP3 OH222815 10.325 8.146 3.469 -0.7791 -0.1141 -0.4790 22731TIP3 H122816 10.393 8.080 3.463 -0.4594 0.0921 0.6427 22731TIP3 H222817 10.247 8.098 3.499 -0.0308 0.2620 2.4066 22732TIP3 OH222818 9.784 9.478 20.146 0.0727 -0.0768 -0.4365 22732TIP3 H122819 9.726 9.402 20.137 -0.8287 0.2159 2.1905 22732TIP3 H222820 9.738 9.549 20.102 -1.1957 -0.0567 0.8620 22733TIP3 OH222821 1.742 0.514 0.630 -0.3730 -0.0984 -0.3964 22733TIP3 H122822 1.728 0.420 0.616 0.1721 -0.1500 -0.6164 22733TIP3 H222823 1.791 0.519 0.712 -0.8574 0.0295 -0.1091 22734TIP3 OH222824 1.618 10.460 21.852 0.2353 0.0363 -0.2534 22734TIP3 H122825 1.587 10.434 21.939 -1.4297 0.3199 -0.7307 22734TIP3 H222826 1.691 10.400 21.834 -0.9598 -1.6836 0.3257 22735TIP3 OH222827 8.062 11.544 0.298 0.3706 -0.3784 0.0590 22735TIP3 H122828 8.130 11.477 0.289 -0.5378 -1.5643 1.5237 22735TIP3 H222829 8.103 11.624 0.266 0.6345 -2.0315 -4.5403 22736TIP3 OH222830 5.779 9.052 0.273 0.2143 0.1481 0.1866 22736TIP3 H122831 5.792 9.076 0.181 0.9538 -2.0967 -0.3603 22736TIP3 H222832 5.865 9.067 0.314 -0.0565 0.9372 0.4938 22737TIP3 OH222833 0.103 4.613 19.580 -0.2795 0.5328 0.2491 22737TIP3 H122834 0.112 4.528 19.623 -1.1899 0.7714 0.9432 22737TIP3 H222835 0.035 4.598 19.514 -0.8596 0.8606 0.7652 22738TIP3 OH222836 2.503 7.635 21.857 -0.6770 -0.2640 -0.3364 22738TIP3 H122837 2.534 7.567 21.917 1.5091 -0.7755 -1.9444 22738TIP3 H222838 2.425 7.670 21.900 0.5050 -0.8967 2.5805 22739TIP3 OH222839 8.379 10.713 0.647 -0.4272 -0.0878 -1.1225 22739TIP3 H122840 8.380 10.709 0.743 -1.6568 -1.2210 -1.1183 22739TIP3 H222841 8.294 10.677 0.623 0.2673 -0.7723 -2.6848 22740TIP3 OH222842 9.347 1.039 1.823 -0.4083 -0.3844 -0.3151 22740TIP3 H122843 9.403 1.109 1.790 0.3432 -0.0723 1.4631 22740TIP3 H222844 9.402 0.993 1.887 -1.9362 -0.5360 0.9604 22741TIP3 OH222845 1.146 9.964 20.854 0.5279 -0.6736 0.5361 22741TIP3 H122846 1.240 9.948 20.845 0.2461 -1.7405 -0.8814 22741TIP3 H222847 1.123 10.021 20.781 -0.3923 -2.7824 -0.9220 22742TIP3 OH222848 6.324 3.780 20.295 -0.2172 -0.2848 0.6517 22742TIP3 H122849 6.339 3.754 20.386 -2.1330 -1.4859 0.6832 22742TIP3 H222850 6.278 3.863 20.301 1.4314 0.6541 0.6945 22743TIP3 OH222851 2.637 6.620 2.945 -0.4208 0.3355 -0.5352 22743TIP3 H122852 2.647 6.623 2.850 -0.8990 -0.5673 -0.6260 22743TIP3 H222853 2.709 6.564 2.975 -0.9893 -0.3874 -0.4944 22744TIP3 OH222854 4.230 3.215 1.294 0.1614 -0.0392 -0.2109 22744TIP3 H122855 4.288 3.281 1.258 -0.5986 0.5696 -0.3451 22744TIP3 H222856 4.263 3.132 1.259 0.7213 0.3327 -0.5710 22745TIP3 OH222857 1.178 5.244 20.385 -0.4168 -0.4808 -0.1116 22745TIP3 H122858 1.230 5.187 20.328 0.7310 -0.2932 0.7093 22745TIP3 H222859 1.116 5.185 20.428 0.8887 -1.1943 0.8795 22746TIP3 OH222860 0.261 0.340 1.811 0.4574 -0.1336 -0.0090 22746TIP3 H122861 0.203 0.274 1.772 -0.3058 0.7762 -0.4812 22746TIP3 H222862 0.295 0.299 1.890 -1.9695 -0.2258 1.0866 22747TIP3 OH222863 5.841 11.430 1.549 -0.2139 0.6645 -0.6504 22747TIP3 H122864 5.774 11.439 1.617 1.0015 -2.1955 1.1010 22747TIP3 H222865 5.910 11.492 1.575 -0.6986 1.1900 -0.5826 22748TIP3 OH222866 0.543 11.540 20.287 -0.1109 0.3214 -0.2060 22748TIP3 H122867 0.559 11.623 20.242 -0.1615 0.1233 -0.5951 22748TIP3 H222868 0.492 11.489 20.225 0.1682 -0.1099 -0.0839 22749TIP3 OH222869 11.498 10.276 20.185 -0.2202 0.4469 -0.0770 22749TIP3 H122870 11.459 10.227 20.258 -2.1783 0.5544 -0.9890 22749TIP3 H222871 11.566 10.330 20.226 1.1502 -1.9997 1.1494 22750TIP3 OH222872 7.928 3.412 0.874 0.0655 0.1501 0.3671 22750TIP3 H122873 7.983 3.394 0.798 -1.1709 -0.4567 -0.4192 22750TIP3 H222874 7.989 3.424 0.946 1.2461 0.2543 -0.6288 22751TIP3 OH222875 0.918 5.367 3.423 0.0716 0.9407 0.0240 22751TIP3 H122876 0.909 5.353 3.517 -1.6983 0.0542 -0.2459 22751TIP3 H222877 0.994 5.314 3.398 0.8180 1.5088 0.9828 22752TIP3 OH222878 1.548 6.030 21.758 0.5770 -0.3052 -0.3308 22752TIP3 H122879 1.585 5.965 21.818 0.6393 -0.0703 -0.1089 22752TIP3 H222880 1.564 6.114 21.802 0.5021 -0.1418 -0.6143 22753TIP3 OH222881 1.447 5.418 0.703 -0.6244 -0.0761 0.2717 22753TIP3 H122882 1.517 5.446 0.762 -1.1168 0.5274 0.5807 22753TIP3 H222883 1.385 5.491 0.703 -0.4679 0.1033 -1.2738 22754TIP3 OH222884 0.955 6.664 2.318 -0.0095 0.1719 0.8163 22754TIP3 H122885 0.922 6.629 2.235 1.7148 -0.3847 0.3103 22754TIP3 H222886 1.029 6.720 2.292 0.5679 -0.0357 1.9694 22755TIP3 OH222887 7.663 6.608 1.795 0.4422 0.4489 0.4312 22755TIP3 H122888 7.616 6.663 1.733 0.3441 1.1019 1.0700 22755TIP3 H222889 7.613 6.615 1.876 -0.2788 -1.5666 0.2202 22756TIP3 OH222890 8.404 6.139 3.393 -0.0307 -0.1542 0.5166 22756TIP3 H122891 8.397 6.043 3.390 0.1793 -0.1471 -1.4686 22756TIP3 H222892 8.314 6.170 3.383 -0.0001 -0.1532 0.2250 22757TIP3 OH222893 0.817 0.321 18.644 -0.6332 0.4711 -0.5046 22757TIP3 H122894 0.807 0.325 18.739 -0.0698 0.1432 -0.4278 22757TIP3 H222895 0.729 0.339 18.610 -1.3579 -1.6480 0.1205 22758TIP3 OH222896 2.439 4.165 21.748 -0.0962 -0.2250 0.4617 22758TIP3 H122897 2.357 4.124 21.778 -0.5358 -0.3972 -0.9360 22758TIP3 H222898 2.506 4.098 21.763 -0.6467 -1.0973 -0.8333 22759TIP3 OH222899 6.593 3.303 0.436 -0.4330 0.1083 -0.8037 22759TIP3 H122900 6.519 3.259 0.478 -0.3764 0.3234 -0.4743 22759TIP3 H222901 6.656 3.315 0.507 1.4036 -3.1467 -1.6611 22760TIP3 OH222902 5.110 5.898 22.226 -0.2628 0.1149 -0.4198 22760TIP3 H122903 5.170 5.823 22.220 0.4392 0.5361 0.9718 22760TIP3 H222904 5.122 5.944 22.143 0.0419 -0.7551 -0.8837 22761TIP3 OH222905 6.581 1.997 21.860 -0.2860 0.0328 0.2743 22761TIP3 H122906 6.578 2.093 21.860 0.2321 0.1050 -1.8243 22761TIP3 H222907 6.598 1.973 21.951 -2.0021 1.8446 1.1447 22762TIP3 OH222908 0.197 9.085 0.721 -0.2413 0.0325 0.0107 22762TIP3 H122909 0.105 9.080 0.696 -0.1410 0.0090 -0.3558 22762TIP3 H222910 0.222 8.995 0.742 -0.7893 0.2829 1.8917 22763TIP3 OH222911 7.274 8.352 2.698 0.9756 0.1121 -0.5595 22763TIP3 H122912 7.186 8.389 2.702 0.9047 -0.0967 -0.1497 22763TIP3 H222913 7.319 8.389 2.774 1.0747 -0.2152 -0.4607 22764TIP3 OH222914 8.952 7.324 2.132 -0.5631 -0.0842 -0.1677 22764TIP3 H122915 8.888 7.390 2.105 -0.7699 0.2370 1.0881 22764TIP3 H222916 9.000 7.303 2.051 0.4542 2.5910 -0.3413 22765TIP3 OH222917 10.120 11.531 1.721 -0.0517 -0.0689 -0.0746 22765TIP3 H122918 10.145 11.463 1.658 -0.3652 0.7531 -1.1090 22765TIP3 H222919 10.024 11.523 1.728 0.0213 -0.4416 0.6524 22766TIP3 OH222920 3.372 7.430 0.175 -0.6332 -0.5202 -0.1447 22766TIP3 H122921 3.414 7.374 0.111 0.9523 0.0313 0.3701 22766TIP3 H222922 3.402 7.518 0.154 -1.9913 -0.0301 -0.1001 22767TIP3 OH222923 9.468 5.797 0.015 -0.0029 0.5401 0.4885 22767TIP3 H122924 9.422 5.816 0.097 1.4943 -0.7064 1.6773 22767TIP3 H222925 9.470 5.702 0.010 1.7336 0.5681 0.0957 22768TIP3 OH222926 5.791 1.605 1.132 -0.2759 0.2712 -0.4110 22768TIP3 H122927 5.713 1.574 1.085 0.3941 -0.1381 -1.2745 22768TIP3 H222928 5.840 1.525 1.151 0.1259 0.5636 -0.2103 22769TIP3 OH222929 5.570 9.163 19.998 0.3350 0.0593 -0.4350 22769TIP3 H122930 5.615 9.239 19.962 3.1560 -1.4599 -0.3964 22769TIP3 H222931 5.573 9.097 19.929 -2.3556 -0.0288 -0.5979 22770TIP3 OH222932 1.439 0.338 19.572 -0.1612 -0.0353 0.0644 22770TIP3 H122933 1.515 0.292 19.608 -0.6775 0.8429 2.4901 22770TIP3 H222934 1.477 0.407 19.517 0.8093 0.2638 1.0647 22771TIP3 OH222935 1.691 10.650 20.822 -0.3961 -0.0586 0.2263 22771TIP3 H122936 1.782 10.675 20.836 -0.9742 1.1842 2.3186 22771TIP3 H222937 1.647 10.675 20.904 -2.9025 0.8835 -1.2915 22772TIP3 OH222938 3.507 6.403 1.840 -0.8479 -0.1095 0.4143 22772TIP3 H122939 3.509 6.448 1.756 -1.1838 0.1250 0.5299 22772TIP3 H222940 3.415 6.381 1.854 -0.8678 0.2883 0.9447 22773TIP3 OH222941 5.244 7.325 3.141 0.5193 0.2184 0.0400 22773TIP3 H122942 5.263 7.322 3.234 -0.5189 0.0076 0.2574 22773TIP3 H222943 5.203 7.241 3.122 1.0802 0.1018 -0.6958 22774TIP3 OH222944 8.005 0.911 1.720 -0.1183 -0.0074 0.9750 22774TIP3 H122945 8.067 0.975 1.686 -1.1670 -0.2146 -1.5693 22774TIP3 H222946 7.919 0.950 1.705 -0.7319 -1.4788 0.4697 22775TIP3 OH222947 8.340 5.036 0.819 0.1673 -0.1289 -0.1238 22775TIP3 H122948 8.329 5.104 0.753 -0.1031 3.4994 3.3170 22775TIP3 H222949 8.431 5.043 0.847 0.5339 -2.2413 -0.5870 22776TIP3 OH222950 8.304 9.061 2.844 -0.8779 0.2018 0.0489 22776TIP3 H122951 8.235 9.005 2.880 -1.6213 0.6923 -0.5656 22776TIP3 H222952 8.323 9.023 2.759 0.1124 -0.3306 0.4965 22777TIP3 OH222953 1.736 9.982 21.941 0.0125 -0.4582 -0.5054 22777TIP3 H122954 1.681 9.942 22.008 2.4976 1.2735 2.8984 22777TIP3 H222955 1.700 10.070 21.929 0.9199 0.0537 0.3911 22778TIP3 OH222956 10.909 0.940 2.775 0.3317 -0.1394 -0.4232 22778TIP3 H122957 10.893 0.895 2.692 -1.0357 -1.3149 0.4264 22778TIP3 H222958 10.963 1.016 2.752 -1.5059 0.5959 -2.6664 22779TIP3 OH222959 0.054 11.441 1.897 0.2065 -0.0199 0.4134 22779TIP3 H122960 -0.026 11.488 1.921 0.0414 -0.0199 -0.1234 22779TIP3 H222961 0.114 11.459 1.969 -0.4696 -0.5085 1.1180 22780TIP3 OH222962 5.701 9.718 3.650 0.0707 -0.3696 0.0939 22780TIP3 H122963 5.618 9.716 3.697 -1.0381 1.0711 -1.7003 22780TIP3 H222964 5.714 9.810 3.627 1.4856 -0.7689 -0.8415 22781TIP3 OH222965 6.047 5.205 1.019 -0.1381 -0.4398 -0.0862 22781TIP3 H122966 6.006 5.122 0.999 1.5113 -1.0414 -1.2148 22781TIP3 H222967 5.980 5.256 1.065 -1.5630 -1.9169 -0.4799 22782TIP3 OH222968 0.450 6.198 2.554 -0.1867 0.1356 -0.8965 22782TIP3 H122969 0.541 6.174 2.572 -0.5045 -0.9868 -0.6677 22782TIP3 H222970 0.444 6.290 2.578 1.0704 0.4293 -1.6318 22783TIP3 OH222971 2.254 1.038 1.488 -0.1670 0.3496 -0.4906 22783TIP3 H122972 2.312 1.113 1.477 -0.1139 0.4775 0.5343 22783TIP3 H222973 2.281 0.977 1.420 0.0990 1.0678 -1.0352 22784TIP3 OH222974 9.675 5.852 0.254 0.5884 0.1255 0.1660 22784TIP3 H122975 9.710 5.785 0.196 -1.0341 1.2158 -2.2321 22784TIP3 H222976 9.722 5.932 0.230 -0.6030 0.7419 -0.1790 22785TIP3 OH222977 2.720 4.481 21.557 -0.3410 -0.0366 0.0597 22785TIP3 H122978 2.645 4.517 21.605 -0.2657 1.6207 -0.9731 22785TIP3 H222979 2.707 4.510 21.467 -0.2163 -2.6422 -0.8831 22786TIP3 OH222980 3.897 5.969 21.674 -0.1615 0.6423 -0.2350 22786TIP3 H122981 3.880 5.950 21.766 0.1030 -0.1967 -0.3521 22786TIP3 H222982 3.940 5.891 21.640 -0.5690 0.8010 -1.1608 22787TIP3 OH222983 10.284 0.868 2.728 0.1505 0.1012 -0.0792 22787TIP3 H122984 10.376 0.885 2.710 0.4178 -0.8057 0.3437 22787TIP3 H222985 10.239 0.948 2.703 1.1481 0.8504 0.4601 22788TIP3 OH222986 8.748 11.087 21.679 -0.7259 0.0137 0.2601 22788TIP3 H122987 8.834 11.049 21.657 -0.0795 0.0780 2.4664 22788TIP3 H222988 8.697 11.079 21.598 1.5505 0.5750 -1.3364 22789TIP3 OH222989 5.119 9.982 20.687 -0.1605 -0.0112 0.0463 22789TIP3 H122990 5.069 10.041 20.631 -1.4769 -2.0635 -1.0516 22789TIP3 H222991 5.197 9.959 20.636 -1.0571 -1.3990 -0.7536 22790TIP3 OH222992 10.375 2.724 21.745 0.2372 0.1794 -0.6567 22790TIP3 H122993 10.320 2.753 21.817 -0.4686 -1.0901 -0.6557 22790TIP3 H222994 10.464 2.743 21.773 -0.0968 0.7638 0.0396 22791TIP3 OH222995 1.578 2.281 2.000 -0.1970 -0.1582 0.1696 22791TIP3 H122996 1.552 2.213 2.062 -0.2712 -0.9918 -0.7519 22791TIP3 H222997 1.630 2.235 1.934 1.2260 0.9759 0.4297 22792TIP3 OH222998 10.839 1.962 21.259 -0.3109 0.2953 0.0924 22792TIP3 H122999 10.876 1.976 21.346 -2.1900 -0.1126 1.0108 22792TIP3 H223000 10.879 1.880 21.228 -0.0583 0.1391 0.8273 22793TIP3 OH223001 8.393 0.233 1.499 0.3905 -0.0215 -0.1539 22793TIP3 H123002 8.360 0.144 1.481 -0.3553 0.4277 -1.1304 22793TIP3 H223003 8.473 0.240 1.447 1.0518 -0.4755 0.7699 22794TIP3 OH223004 9.186 2.491 19.900 -0.5591 0.1251 -0.5128 22794TIP3 H123005 9.218 2.428 19.836 -0.6879 -0.8609 0.3752 22794TIP3 H223006 9.226 2.465 19.983 0.1840 1.8233 -0.3046 22795TIP3 OH223007 9.821 1.954 19.560 0.1469 0.5388 -0.3291 22795TIP3 H123008 9.860 1.870 19.533 -0.5499 0.2293 -0.4058 22795TIP3 H223009 9.734 1.953 19.521 -1.0433 -0.0702 2.1276 22796TIP3 OH223010 0.925 4.252 21.408 -0.2275 -0.4160 0.0528 22796TIP3 H123011 0.864 4.232 21.480 -0.2989 0.9105 0.3734 22796TIP3 H223012 0.987 4.178 21.409 0.2134 -0.0900 1.9529 22797TIP3 OH223013 9.554 11.053 1.946 0.5787 0.2156 0.0771 22797TIP3 H123014 9.466 11.051 1.909 0.7308 -0.6341 -0.2483 22797TIP3 H223015 9.540 11.070 2.040 0.2711 4.9978 -0.5605 22798TIP3 OH223016 8.880 9.832 0.727 0.2881 -0.1982 0.5241 22798TIP3 H123017 8.900 9.907 0.671 -1.1387 0.4417 0.8384 22798TIP3 H223018 8.804 9.791 0.686 -0.2909 -0.1857 1.5501 22799TIP3 OH223019 1.592 2.628 2.524 -0.0310 0.5621 -0.0763 22799TIP3 H123020 1.537 2.705 2.537 -0.4879 0.3192 -0.5433 22799TIP3 H223021 1.561 2.564 2.588 -0.5509 0.2899 -0.5945 22800TIP3 OH223022 9.032 0.119 2.391 -0.2720 -0.0603 -0.4031 22800TIP3 H123023 9.067 0.067 2.318 1.4915 1.7070 -0.9276 22800TIP3 H223024 9.098 0.110 2.460 0.5533 2.1133 -0.8369 22801TIP3 OH223025 4.373 2.005 0.735 -0.0528 -0.3019 0.7918 22801TIP3 H123026 4.416 1.922 0.715 0.2410 -0.0528 0.3350 22801TIP3 H223027 4.326 1.990 0.816 1.5727 -0.3595 1.7720 22802TIP3 OH223028 2.112 1.733 0.209 -0.1142 0.5988 -0.3162 22802TIP3 H123029 2.149 1.755 0.124 -1.0142 0.0083 -0.8686 22802TIP3 H223030 2.099 1.818 0.252 1.0008 0.8658 -0.4649 22803TIP3 OH223031 5.119 2.977 1.152 -0.8137 0.1235 -0.4256 22803TIP3 H123032 5.055 2.911 1.179 -1.9561 1.2408 -0.3082 22803TIP3 H223033 5.204 2.938 1.173 -1.5347 -0.3970 1.7503 22804TIP3 OH223034 2.403 1.927 0.376 0.5828 -0.4921 0.2276 22804TIP3 H123035 2.431 1.910 0.286 -1.4258 -0.6252 -0.4325 22804TIP3 H223036 2.402 1.841 0.418 1.7163 -0.4049 0.4685 22805TIP3 OH223037 1.610 2.999 21.422 -0.2441 -0.3855 0.4420 22805TIP3 H123038 1.593 3.012 21.328 0.8796 -2.0271 -0.0490 22805TIP3 H223039 1.705 3.011 21.431 -0.6544 2.7622 2.0000 22806TIP3 OH223040 6.430 4.597 2.343 -0.3791 0.2280 -0.1884 22806TIP3 H123041 6.516 4.583 2.383 0.0737 1.6616 -0.6094 22806TIP3 H223042 6.424 4.530 2.275 -0.1299 -0.6748 0.6604 22807TIP3 OH223043 1.800 5.613 0.481 0.0794 -0.2198 0.3199 22807TIP3 H123044 1.730 5.599 0.544 0.5049 2.3251 1.5143 22807TIP3 H223045 1.881 5.604 0.532 0.5744 -1.1713 -0.5966 22808TIP3 OH223046 4.450 7.086 21.153 0.3215 0.1052 0.3551 22808TIP3 H123047 4.363 7.053 21.175 -0.0193 0.9931 0.3636 22808TIP3 H223048 4.456 7.171 21.197 0.9896 0.2941 -0.0763 22809TIP3 OH223049 6.842 6.250 3.017 -0.2569 -0.1354 0.2707 22809TIP3 H123050 6.810 6.273 2.929 1.6408 1.8450 0.0083 22809TIP3 H223051 6.884 6.330 3.048 3.2353 -2.0622 1.0641 22810TIP3 OH223052 0.033 9.200 19.240 -0.8307 0.5177 -0.0482 22810TIP3 H123053 0.038 9.106 19.222 0.3071 0.4412 0.5492 22810TIP3 H223054 0.124 9.228 19.244 -1.1574 1.8388 -1.0756 22811TIP3 OH223055 3.196 8.911 18.910 -0.4829 -0.3022 -0.4292 22811TIP3 H123056 3.126 8.913 18.975 -0.0202 3.5542 0.2206 22811TIP3 H223057 3.274 8.884 18.958 -0.6438 0.0010 0.0054 22812TIP3 OH223058 3.624 11.426 20.606 -0.4096 0.3244 -0.6779 22812TIP3 H123059 3.556 11.367 20.639 -0.4672 0.3359 -0.7742 22812TIP3 H223060 3.703 11.401 20.653 -0.6623 0.8823 0.0773 22813TIP3 OH223061 7.126 4.590 20.809 0.2386 -0.3448 -0.1695 22813TIP3 H123062 7.211 4.557 20.840 0.3764 0.6611 0.5621 22813TIP3 H223063 7.095 4.646 20.880 0.4905 1.9352 -1.7440 22814TIP3 OH223064 6.232 6.382 20.771 0.2316 0.2561 0.0746 22814TIP3 H123065 6.316 6.342 20.748 -0.1556 -0.7815 0.4104 22814TIP3 H223066 6.235 6.469 20.731 1.1177 -0.0884 -0.6367 22815TIP3 OH223067 2.269 3.305 0.644 -0.4132 0.3172 -0.2535 22815TIP3 H123068 2.334 3.367 0.678 -1.8341 1.5215 0.3303 22815TIP3 H223069 2.255 3.244 0.717 0.2546 -0.1355 -0.4878 22816TIP3 OH223070 2.370 7.642 19.694 -0.3193 0.5734 -0.3452 22816TIP3 H123071 2.277 7.621 19.700 -0.5523 1.3375 -1.1407 22816TIP3 H223072 2.391 7.683 19.778 -0.4737 -0.4062 0.1926 22817TIP3 OH223073 6.198 5.663 2.924 0.3842 0.4135 0.0738 22817TIP3 H123074 6.192 5.568 2.925 -0.9104 0.4599 -0.6219 22817TIP3 H223075 6.120 5.692 2.876 0.2455 1.8655 1.0855 22818TIP3 OH223076 7.520 8.510 22.343 -0.2905 0.1019 -0.4282 22818TIP3 H123077 7.502 8.479 22.255 2.0875 1.0337 -1.3157 22818TIP3 H223078 7.439 8.491 22.392 -0.9277 -2.3059 -2.2354 22819TIP3 OH223079 0.733 6.102 1.635 0.2297 0.0392 -0.4423 22819TIP3 H123080 0.721 6.139 1.722 1.9490 -0.3520 -0.0022 22819TIP3 H223081 0.763 6.012 1.651 -1.3361 -0.7087 -1.4622 22820TIP3 OH223082 7.672 11.462 0.008 0.2165 -0.0272 0.2623 22820TIP3 H123083 7.639 11.399 0.072 -0.1997 0.2756 0.3496 22820TIP3 H223084 7.624 11.542 0.026 -0.7111 -0.2265 -1.1268 22821TIP3 OH223085 4.751 1.516 3.880 -0.4423 0.3884 0.4685 22821TIP3 H123086 4.686 1.481 3.820 -0.6350 0.3909 0.6773 22821TIP3 H223087 4.834 1.478 3.850 -0.5605 0.2649 0.2987 22822TIP3 OH223088 4.462 10.139 2.852 -0.3696 0.4505 -0.1603 22822TIP3 H123089 4.528 10.074 2.830 -1.4328 -0.1326 -1.7946 22822TIP3 H223090 4.505 10.198 2.914 1.6712 0.1180 -1.2005 22823TIP3 OH223091 6.537 8.959 21.232 0.2192 -0.6510 0.0599 22823TIP3 H123092 6.456 8.908 21.231 -0.6517 0.6834 0.0940 22823TIP3 H223093 6.509 9.049 21.214 1.7007 -0.1635 0.0513 22824TIP3 OH223094 3.642 2.461 22.275 0.1489 0.3814 -0.1333 22824TIP3 H123095 3.666 2.445 22.366 -0.4059 0.7827 0.0897 22824TIP3 H223096 3.613 2.375 22.242 -1.2707 0.5662 0.5780 22825TIP3 OH223097 11.308 3.310 3.667 -0.5079 0.1890 0.1117 22825TIP3 H123098 11.264 3.260 3.598 -0.3791 -0.6105 0.5866 22825TIP3 H223099 11.401 3.293 3.653 -0.5427 -1.6836 1.6714 22826TIP3 OH223100 9.487 3.939 2.733 0.4195 -0.1687 0.5216 22826TIP3 H123101 9.394 3.934 2.712 0.2987 -0.7822 1.1465 22826TIP3 H223102 9.521 4.011 2.679 -0.3758 -0.0593 0.1602 22827TIP3 OH223103 1.254 10.816 21.761 0.1009 -0.2215 0.0333 22827TIP3 H123104 1.332 10.843 21.712 0.5399 -0.0338 0.8112 22827TIP3 H223105 1.181 10.832 21.701 0.5779 0.4494 -0.3850 22828TIP3 OH223106 7.168 7.539 22.378 0.2567 0.7138 0.7915 22828TIP3 H123107 7.099 7.482 22.412 0.2455 1.1051 1.4372 22828TIP3 H223108 7.201 7.493 22.301 -2.8867 1.9863 -1.5057 22829TIP3 OH223109 4.055 5.760 0.284 -0.0219 0.1257 0.3949 22829TIP3 H123110 4.131 5.813 0.259 0.0466 -0.4015 -0.5723 22829TIP3 H223111 4.093 5.677 0.315 -0.1113 0.7153 2.2001 22830TIP3 OH223112 1.772 4.359 3.060 -0.0610 0.4938 -0.5381 22830TIP3 H123113 1.792 4.413 3.137 1.3901 -1.8189 0.8128 22830TIP3 H223114 1.681 4.333 3.072 0.4044 -0.5493 0.8960 22831TIP3 OH223115 1.771 5.492 21.382 -0.5099 -0.0003 0.5230 22831TIP3 H123116 1.772 5.451 21.468 2.6520 -1.3886 -0.0089 22831TIP3 H223117 1.854 5.539 21.377 -0.3637 -0.3662 -1.9107 22832TIP3 OH223118 1.772 1.191 22.218 0.4527 -0.8289 -0.1851 22832TIP3 H123119 1.715 1.209 22.143 -1.5998 -0.7347 1.3447 22832TIP3 H223120 1.735 1.114 22.259 1.0321 -0.3687 1.2518 22833TIP3 OH223121 8.662 10.459 3.825 0.2114 0.1648 0.4256 22833TIP3 H123122 8.640 10.490 3.913 -3.5463 1.5457 -0.7956 22833TIP3 H223123 8.584 10.413 3.796 1.3972 -0.3897 -2.1652 22834TIP3 OH223124 0.707 0.285 21.614 -0.3164 0.4170 0.2262 22834TIP3 H123125 0.717 0.303 21.708 -0.5302 -1.7580 0.7171 22834TIP3 H223126 0.784 0.324 21.574 0.0011 1.0069 1.3510 22835TIP3 OH223127 2.066 6.060 2.591 0.1164 -0.4451 -0.3051 22835TIP3 H123128 2.039 6.004 2.664 -2.2607 0.1762 -0.6257 22835TIP3 H223129 2.091 6.143 2.632 -1.1951 -0.1037 -0.1779 22836TIP3 OH223130 0.582 2.390 1.342 -0.2531 -0.4724 0.5279 22836TIP3 H123131 0.643 2.372 1.414 -0.1587 -1.5032 0.2116 22836TIP3 H223132 0.592 2.484 1.325 -1.1584 0.0785 2.6506 22837TIP3 OH223133 9.765 2.817 1.299 -0.7531 -0.3270 -0.7914 22837TIP3 H123134 9.705 2.889 1.278 -0.4925 -0.0589 -0.6293 22837TIP3 H223135 9.809 2.798 1.216 0.2910 0.7442 -0.5151 22838TIP3 OH223136 6.848 5.309 2.070 -0.0682 0.4861 0.3553 22838TIP3 H123137 6.884 5.381 2.123 -1.0345 0.6161 0.8438 22838TIP3 H223138 6.926 5.266 2.033 0.6750 -0.0704 2.4522 22839TIP3 OH223139 6.303 6.787 2.714 -0.5939 0.5440 0.4800 22839TIP3 H123140 6.208 6.786 2.716 -0.6970 0.3085 -1.8748 22839TIP3 H223141 6.327 6.879 2.723 -0.9353 0.4833 2.4119 22840TIP3 OH223142 9.601 3.102 4.367 0.0289 -0.0083 0.0870 22840TIP3 H123143 9.618 3.016 4.407 -2.3205 -0.4021 0.4023 22840TIP3 H223144 9.508 3.117 4.382 0.4772 2.8721 0.4994 22841TIP3 OH223145 9.902 9.776 0.713 0.3299 -0.4281 0.5865 22841TIP3 H123146 9.971 9.839 0.736 -0.6471 0.6020 0.7764 22841TIP3 H223147 9.948 9.707 0.666 1.3804 0.6713 -0.0679 22842TIP3 OH223148 7.177 8.098 0.933 0.1912 -0.5565 -0.3486 22842TIP3 H123149 7.113 8.165 0.907 1.0743 0.3246 -0.3067 22842TIP3 H223150 7.259 8.126 0.892 1.1551 -0.2429 1.6426 22843TIP3 OH223151 1.602 11.316 0.106 0.4759 -0.1340 -0.0482 22843TIP3 H123152 1.548 11.241 0.082 -0.7722 0.8489 -0.4559 22843TIP3 H223153 1.590 11.378 0.034 -0.7406 1.5621 1.5131 22844TIP3 OH223154 1.613 10.658 3.317 -0.3431 -0.2956 0.3437 22844TIP3 H123155 1.642 10.571 3.289 0.5076 -0.4221 1.5021 22844TIP3 H223156 1.622 10.655 3.413 1.8175 1.7591 0.3061 22845TIP3 OH223157 10.780 1.344 21.118 -0.1798 0.3361 -0.4021 22845TIP3 H123158 10.783 1.249 21.117 0.7894 0.3395 0.5916 22845TIP3 H223159 10.872 1.371 21.111 -0.3539 1.1721 0.3508 22846TIP3 OH223160 7.556 2.791 19.690 0.5328 0.3379 -0.3441 22846TIP3 H123161 7.518 2.795 19.778 1.7649 0.7991 0.1832 22846TIP3 H223162 7.650 2.788 19.705 0.7382 -0.2157 -1.6405 22847TIP3 OH223163 0.433 10.742 18.347 -0.2211 -0.1296 -0.2746 22847TIP3 H123164 0.508 10.683 18.346 0.0033 0.0534 1.6192 22847TIP3 H223165 0.453 10.808 18.280 1.1272 -0.3192 -0.0880 22848TIP3 OH223166 7.706 0.312 1.338 0.4147 0.8236 0.1814 22848TIP3 H123167 7.692 0.407 1.336 0.3503 0.8166 0.2799 22848TIP3 H223168 7.693 0.284 1.247 -0.6788 0.7532 0.3459 22849TIP3 OH223169 2.013 11.325 21.092 0.2532 -0.0595 -0.0785 22849TIP3 H123170 2.000 11.277 21.174 1.4578 -1.9169 -0.9172 22849TIP3 H223171 2.069 11.398 21.117 2.3307 -1.7355 0.4844 22850TIP3 OH223172 4.185 0.311 19.898 0.2002 -0.4626 -0.0199 22850TIP3 H123173 4.265 0.262 19.915 0.4499 0.4479 1.6876 22850TIP3 H223174 4.131 0.298 19.976 -0.3603 0.7097 -0.1791 22851TIP3 OH223175 7.062 6.083 4.562 0.1727 -0.0989 0.3293 22851TIP3 H123176 6.967 6.081 4.573 0.1582 -1.2901 0.0675 22851TIP3 H223177 7.096 6.020 4.625 0.6772 -0.7770 -0.5961 22852TIP3 OH223178 8.958 6.642 2.183 0.2053 -0.0741 -0.1580 22852TIP3 H123179 9.011 6.617 2.108 -0.8604 0.1950 -1.0370 22852TIP3 H223180 8.879 6.681 2.145 -0.0255 0.7675 1.1144 22853TIP3 OH223181 11.331 7.491 20.443 -0.0569 0.2938 0.5046 22853TIP3 H123182 11.254 7.542 20.417 1.2166 2.0518 -0.0052 22853TIP3 H223183 11.302 7.400 20.438 -1.2103 0.7031 -2.8483 22854TIP3 OH223184 7.518 0.432 20.419 0.6487 0.1617 0.0537 22854TIP3 H123185 7.505 0.352 20.369 0.1095 0.7484 -0.7719 22854TIP3 H223186 7.612 0.444 20.422 0.8839 -1.6495 2.0604 22855TIP3 OH223187 7.595 8.403 1.902 -0.1538 -0.0071 0.2364 22855TIP3 H123188 7.577 8.309 1.898 -1.8549 0.2940 0.3042 22855TIP3 H223189 7.537 8.442 1.837 -0.9880 1.1816 1.6271 22856TIP3 OH223190 9.610 8.227 1.395 0.2762 0.0828 -0.2407 22856TIP3 H123191 9.619 8.190 1.483 0.8786 0.5873 -0.0848 22856TIP3 H223192 9.617 8.151 1.337 0.8588 -0.1318 0.1037 22857TIP3 OH223193 1.613 10.988 1.648 -0.0535 0.1434 -0.2748 22857TIP3 H123194 1.596 11.081 1.664 0.1415 0.0834 0.3166 22857TIP3 H223195 1.527 10.950 1.632 -0.1957 0.3317 0.0207 22858TIP3 OH223196 7.774 7.657 20.061 0.0640 -0.5904 -0.1259 22858TIP3 H123197 7.863 7.624 20.057 0.5523 0.4287 1.2839 22858TIP3 H223198 7.763 7.706 19.980 1.9435 1.8479 0.9374 22859TIP3 OH223199 5.681 3.672 22.249 0.7988 -0.4756 0.3645 22859TIP3 H123200 5.684 3.755 22.200 1.8732 -0.6389 0.1278 22859TIP3 H223201 5.759 3.624 22.220 0.3106 -1.4803 0.6707 22860TIP3 OH223202 8.496 8.053 3.039 0.1518 0.0425 0.1867 22860TIP3 H123203 8.428 8.038 3.105 0.9886 -0.1946 1.0184 22860TIP3 H223204 8.450 8.092 2.965 -0.5902 1.8217 1.5043 22861TIP3 OH223205 3.274 2.923 2.908 0.4378 1.5647 0.2945 22861TIP3 H123206 3.180 2.933 2.895 0.0237 -1.5065 0.1160 22861TIP3 H223207 3.284 2.913 3.003 0.4991 1.3064 0.2615 22862TIP3 OH223208 7.906 7.464 3.511 -0.1474 0.5979 0.2965 22862TIP3 H123209 7.854 7.460 3.430 0.6652 0.5433 -0.2327 22862TIP3 H223210 7.997 7.462 3.481 0.3238 -3.6082 1.3130 22863TIP3 OH223211 7.012 5.451 2.506 0.2168 0.0844 0.7083 22863TIP3 H123212 7.099 5.450 2.547 1.3555 1.8689 -1.4653 22863TIP3 H223213 6.965 5.521 2.551 1.3421 1.8080 -0.6652 22864TIP3 OH223214 10.268 9.002 3.963 0.1024 0.0509 0.3448 22864TIP3 H123215 10.322 9.017 3.885 -1.8116 0.1984 -1.0487 22864TIP3 H223216 10.322 8.946 4.019 3.0098 2.8720 0.6344 22865TIP3 OH223217 10.492 0.696 0.483 -0.2289 -0.4206 -0.0630 22865TIP3 H123218 10.462 0.628 0.423 -0.3974 -0.3310 -0.0809 22865TIP3 H223219 10.588 0.688 0.482 -0.2895 -1.6415 1.0712 22866TIP3 OH223220 6.590 6.007 22.141 0.5348 -0.7632 -0.7680 22866TIP3 H123221 6.565 6.072 22.075 -1.2470 2.0573 2.4114 22866TIP3 H223222 6.510 5.958 22.158 0.5780 -0.4836 0.2876 22867TIP3 OH223223 7.034 1.180 21.954 -0.1817 -0.2116 -0.5698 22867TIP3 H123224 7.064 1.270 21.951 0.9655 -0.5180 0.6077 22867TIP3 H223225 7.062 1.142 21.871 -1.4322 0.7074 -1.4485 22868TIP3 OH223226 9.167 1.574 0.612 0.0499 0.7704 0.3348 22868TIP3 H123227 9.203 1.660 0.590 4.1253 -0.7939 -0.0186 22868TIP3 H223228 9.193 1.560 0.703 -2.4354 0.6508 1.1024 22869TIP3 OH223229 6.700 5.309 3.203 -0.1932 0.0160 0.4078 22869TIP3 H123230 6.697 5.230 3.150 -1.3446 -0.6521 1.3970 22869TIP3 H223231 6.663 5.377 3.147 0.1690 -0.3060 -0.2195 22870TIP3 OH223232 9.206 3.789 0.801 0.1143 -0.1433 0.2285 22870TIP3 H123233 9.246 3.820 0.720 1.6000 -1.9581 0.2003 22870TIP3 H223234 9.280 3.757 0.854 -1.0584 -1.3789 1.2033 22871TIP3 OH223235 5.600 1.765 22.022 -0.3106 0.3399 -0.0852 22871TIP3 H123236 5.565 1.815 22.095 -1.5088 0.7413 -0.8978 22871TIP3 H223237 5.618 1.832 21.955 -0.3439 -0.1369 -0.5734 22872TIP3 OH223238 9.631 2.633 1.719 -0.0869 -0.3668 -0.2262 22872TIP3 H123239 9.576 2.571 1.767 2.3212 -1.3184 1.5284 22872TIP3 H223240 9.715 2.631 1.766 1.1307 1.7482 -2.1369 22873TIP3 OH223241 9.408 6.313 1.349 0.4673 0.2734 0.0918 22873TIP3 H123242 9.498 6.306 1.382 0.9642 -1.0475 -1.4125 22873TIP3 H223243 9.362 6.238 1.387 0.7797 -0.6676 -1.2797 22874TIP3 OH223244 6.261 3.701 2.223 -0.2596 0.2007 -0.1092 22874TIP3 H123245 6.266 3.784 2.269 0.0612 -0.0076 0.2325 22874TIP3 H223246 6.263 3.634 2.292 3.3685 -0.2604 -0.4474 22875TIP3 OH223247 7.522 2.147 0.726 0.1568 -0.0099 0.2094 22875TIP3 H123248 7.430 2.173 0.731 0.6422 1.7210 0.7940 22875TIP3 H223249 7.547 2.129 0.816 0.3818 -0.5810 0.0393 22876TIP3 OH223250 4.406 0.455 0.455 0.0587 -0.5098 -0.4895 22876TIP3 H123251 4.431 0.522 0.518 -0.8438 -0.4493 -0.1937 22876TIP3 H223252 4.473 0.461 0.386 0.8152 -0.3017 0.2445 22877TIP3 OH223253 9.471 4.347 20.330 -0.2036 0.2982 -0.0600 22877TIP3 H123254 9.400 4.305 20.379 -0.3638 -0.1952 -0.7038 22877TIP3 H223255 9.429 4.375 20.248 0.4122 -0.2874 -0.5861 22878TIP3 OH223256 10.114 4.141 0.397 0.4874 0.1328 -0.1627 22878TIP3 H123257 10.131 4.128 0.304 0.6016 -1.6053 0.0660 22878TIP3 H223258 10.020 4.158 0.402 0.6714 1.3607 -0.6824 22879TIP3 OH223259 6.911 8.133 3.739 -0.6255 -0.3418 -0.5925 22879TIP3 H123260 6.873 8.062 3.790 0.5477 0.2610 1.2392 22879TIP3 H223261 6.952 8.090 3.664 0.1170 -1.6196 0.5068 22880TIP3 OH223262 2.990 1.826 22.083 -0.3785 0.1241 0.1966 22880TIP3 H123263 3.081 1.807 22.103 -0.5352 -0.1865 0.6478 22880TIP3 H223264 2.940 1.762 22.135 -0.8522 0.3306 0.0068 22881TIP3 OH223265 6.083 4.170 1.773 0.2133 -0.0534 -0.1760 22881TIP3 H123266 5.994 4.202 1.761 -0.6331 -2.0444 0.3289 22881TIP3 H223267 6.088 4.146 1.865 1.6286 0.9406 0.0456 22882TIP3 OH223268 5.653 3.422 1.982 -0.0586 -0.5820 -0.4063 22882TIP3 H123269 5.709 3.499 1.968 -0.6247 0.6189 2.8884 22882TIP3 H223270 5.702 3.368 2.044 -1.4010 -0.8060 0.5026 22883TIP3 OH223271 6.017 8.642 20.989 -0.6610 0.2267 0.4481 22883TIP3 H123272 6.053 8.555 20.972 0.1136 0.6779 -0.3055 22883TIP3 H223273 5.945 8.627 21.051 -0.1751 -0.8731 0.7639 22884TIP3 OH223274 7.493 9.470 3.658 -0.0151 0.0235 0.0520 22884TIP3 H123275 7.585 9.442 3.660 0.1136 0.4493 2.1151 22884TIP3 H223276 7.494 9.549 3.605 0.5399 -0.7819 -1.1832 22885TIP3 OH223277 3.672 6.552 20.815 0.1814 -0.4597 -0.0852 22885TIP3 H123278 3.619 6.475 20.796 -0.9872 -0.2697 2.1755 22885TIP3 H223279 3.748 6.543 20.757 -1.7636 -1.2537 -2.7134 22886TIP3 OH223280 0.096 10.794 1.453 0.3100 0.2244 0.1078 22886TIP3 H123281 0.137 10.736 1.516 -0.5307 -2.7805 -1.8738 22886TIP3 H223282 0.169 10.831 1.402 0.8166 0.2489 0.8457 22887TIP3 OH223283 0.948 3.085 0.145 -0.4858 -0.3457 1.0487 22887TIP3 H123284 1.004 3.161 0.157 0.0932 -0.6717 0.4464 22887TIP3 H223285 0.896 3.105 0.067 -0.2697 -0.6018 0.8377 22888TIP3 OH223286 8.323 6.005 22.421 -0.0244 -0.8703 0.1489 22888TIP3 H123287 8.239 5.981 22.459 -0.8564 -1.6920 -2.0628 22888TIP3 H223288 8.367 5.922 22.404 0.9980 -0.4678 0.6932 22889TIP3 OH223289 5.797 8.185 19.430 0.0486 -0.1524 -0.3555 22889TIP3 H123290 5.724 8.247 19.424 0.3906 0.4089 0.9260 22889TIP3 H223291 5.853 8.222 19.498 0.0855 -2.0577 0.7072 22890TIP3 OH223292 4.131 7.730 19.994 0.1649 0.1538 -0.3731 22890TIP3 H123293 4.108 7.768 20.079 1.5609 -1.2715 0.7064 22890TIP3 H223294 4.088 7.645 19.994 0.1549 0.1546 -1.1177 22891TIP3 OH223295 6.862 9.680 1.229 -0.2563 -0.6727 -0.0462 22891TIP3 H123296 6.800 9.710 1.295 0.4804 -0.9263 0.7797 22891TIP3 H223297 6.808 9.641 1.161 -1.2174 1.8598 -0.8565 22892TIP3 OH223298 9.446 11.323 19.443 -0.0055 -0.1235 0.1771 22892TIP3 H123299 9.494 11.361 19.369 1.4544 0.2958 1.3010 22892TIP3 H223300 9.456 11.387 19.513 -4.8674 1.5546 -0.3011 22893TIP3 OH223301 10.545 5.257 21.279 -0.6794 0.3576 -0.4975 22893TIP3 H123302 10.574 5.339 21.319 -0.6376 0.5802 -0.9769 22893TIP3 H223303 10.535 5.196 21.353 0.7535 0.3416 -0.2954 22894TIP3 OH223304 9.499 7.267 3.591 0.2721 0.6564 -0.7799 22894TIP3 H123305 9.552 7.240 3.666 -1.7455 1.7904 1.1927 22894TIP3 H223306 9.506 7.195 3.529 1.1153 -0.8590 0.9937 22895TIP3 OH223307 10.566 4.804 19.644 0.1713 0.4530 -0.3692 22895TIP3 H123308 10.642 4.749 19.626 0.7789 0.9566 0.5601 22895TIP3 H223309 10.501 4.776 19.580 0.5780 -1.0914 -0.1644 22896TIP3 OH223310 10.396 2.739 20.303 0.3901 0.6196 0.8500 22896TIP3 H123311 10.315 2.785 20.325 0.4295 0.5680 1.1065 22896TIP3 H223312 10.368 2.658 20.261 0.3306 1.4121 -0.6925 22897TIP3 OH223313 1.542 11.399 21.319 -0.7930 0.7022 -0.1471 22897TIP3 H123314 1.608 11.428 21.383 1.6689 -5.0082 0.4878 22897TIP3 H223315 1.587 11.404 21.235 -0.3959 -0.7822 -0.0497 22898TIP3 OH223316 2.310 4.503 21.024 -0.6760 1.0972 -0.5519 22898TIP3 H123317 2.281 4.413 21.038 -0.9755 1.3506 0.6044 22898TIP3 H223318 2.246 4.556 21.072 1.0768 1.7303 1.2563 22899TIP3 OH223319 2.893 10.418 1.655 -0.2929 0.0598 -0.7624 22899TIP3 H123320 2.947 10.385 1.584 -0.5599 -1.0989 -0.4530 22899TIP3 H223321 2.807 10.432 1.616 -0.5727 -1.0409 -0.5924 22900TIP3 OH223322 10.860 1.986 21.978 0.3450 -0.3842 0.6097 22900TIP3 H123323 10.863 2.026 21.892 -0.2349 0.2481 0.8802 22900TIP3 H223324 10.864 2.060 22.039 0.9425 -0.8341 1.1294 22901TIP3 OH223325 2.013 7.591 20.346 -0.9184 0.2648 -0.0320 22901TIP3 H123326 1.998 7.665 20.288 -0.1050 1.3086 1.0396 22901TIP3 H223327 1.926 7.562 20.372 -1.2239 1.5785 0.4310 22902TIP3 OH223328 7.925 2.160 1.226 -0.4776 0.3294 0.2600 22902TIP3 H123329 7.925 2.132 1.317 0.9608 2.0068 0.8192 22902TIP3 H223330 8.015 2.187 1.209 0.0459 -2.4456 -2.5116 22903TIP3 OH223331 0.240 10.236 2.151 0.3636 0.1138 0.3073 22903TIP3 H123332 0.322 10.216 2.197 -0.0076 -1.9519 0.1910 22903TIP3 H223333 0.179 10.259 2.220 0.2256 -1.4780 0.7691 22904TIP3 OH223334 7.251 3.858 19.819 0.2019 -0.7087 -0.0261 22904TIP3 H123335 7.204 3.827 19.896 -1.9903 0.3456 -0.8653 22904TIP3 H223336 7.211 3.813 19.745 -0.5069 1.2360 -0.9018 22905TIP3 OH223337 6.735 0.937 20.084 0.4292 -0.4444 -0.5442 22905TIP3 H123338 6.745 0.894 20.169 0.4784 0.6744 0.0362 22905TIP3 H223339 6.824 0.951 20.053 0.4136 -0.6970 -0.7110 22906TIP3 OH223340 3.092 4.240 0.380 0.1809 0.5798 -0.3629 22906TIP3 H123341 3.030 4.303 0.342 -0.6573 -1.0570 -1.8676 22906TIP3 H223342 3.039 4.186 0.439 0.8670 1.1808 0.8345 22907TIP3 OH223343 8.436 8.394 18.906 0.2572 0.3975 0.0460 22907TIP3 H123344 8.431 8.402 19.001 -0.3359 -0.1657 0.0650 22907TIP3 H223345 8.358 8.345 18.881 0.9377 -0.3856 -0.6266 22908TIP3 OH223346 9.713 8.088 19.906 0.1049 0.5712 -0.4885 22908TIP3 H123347 9.662 8.008 19.922 -0.3519 0.8644 -0.4616 22908TIP3 H223348 9.649 8.159 19.912 0.3809 0.8901 -1.1451 22909TIP3 OH223349 10.635 6.617 1.206 -0.0388 -0.1677 0.0919 22909TIP3 H123350 10.711 6.558 1.214 -1.3337 -2.2315 -1.8048 22909TIP3 H223351 10.646 6.658 1.120 -1.4697 -1.1685 -0.6046 22910TIP3 OH223352 8.390 6.905 2.612 0.5261 -0.5777 0.7378 22910TIP3 H123353 8.439 6.836 2.568 0.2587 -0.5331 0.3735 22910TIP3 H223354 8.448 6.935 2.682 1.1419 -0.3263 0.1299 22911TIP3 OH223355 4.332 8.404 20.756 -0.1512 0.0208 0.2221 22911TIP3 H123356 4.285 8.337 20.706 0.4238 0.7917 -1.4225 22911TIP3 H223357 4.299 8.487 20.723 1.6410 0.5671 -0.3161 22912TIP3 OH223358 1.602 0.620 19.912 -0.4976 1.1387 -0.3695 22912TIP3 H123359 1.595 0.692 19.974 -1.0294 1.8229 -1.1938 22912TIP3 H223360 1.629 0.661 19.830 -0.1338 0.3043 -0.6818 22913TIP3 OH223361 5.890 8.472 0.144 -0.2284 -0.3402 -0.8587 22913TIP3 H123362 5.945 8.549 0.161 0.6026 -0.9723 -0.5832 22913TIP3 H223363 5.862 8.443 0.231 -0.0369 -0.7050 -0.9179 22914TIP3 OH223364 2.544 6.304 21.658 -0.2234 -0.4870 -0.2871 22914TIP3 H123365 2.532 6.348 21.573 -1.7283 -0.2572 0.0102 22914TIP3 H223366 2.517 6.213 21.641 -0.3931 -0.4724 -0.0997 22915TIP3 OH223367 8.042 7.526 2.024 0.5538 -0.1012 0.0358 22915TIP3 H123368 8.044 7.562 2.113 0.6144 0.5116 -0.2054 22915TIP3 H223369 8.133 7.532 1.994 0.1432 2.1894 -1.0145 22916TIP3 OH223370 6.217 2.161 2.109 -0.4243 -0.5477 -0.4294 22916TIP3 H123371 6.295 2.124 2.067 -0.8828 -0.1261 -1.7156 22916TIP3 H223372 6.245 2.184 2.197 1.3201 0.9595 -1.3189 22917TIP3 OH223373 10.489 8.451 3.919 0.0130 -0.4934 -0.5085 22917TIP3 H123374 10.414 8.492 3.875 -0.4214 -1.5997 -0.8318 22917TIP3 H223375 10.477 8.357 3.904 0.1605 -0.8687 1.5072 22918TIP3 OH223376 3.664 1.277 20.208 0.0652 0.4882 -0.2190 22918TIP3 H123377 3.725 1.349 20.221 -0.5393 0.8676 0.6257 22918TIP3 H223378 3.610 1.304 20.134 0.8612 0.1826 -0.9199 22919TIP3 OH223379 10.550 7.394 4.049 -0.3856 0.0365 0.2777 22919TIP3 H123380 10.587 7.309 4.072 -0.3984 0.2851 1.2802 22919TIP3 H223381 10.591 7.455 4.111 0.8852 1.0543 -1.4658 22920TIP3 OH223382 1.590 11.402 3.025 -0.2204 -0.3886 -0.0780 22920TIP3 H123383 1.537 11.346 3.082 -0.4006 -0.3998 -0.2578 22920TIP3 H223384 1.545 11.486 3.026 -1.5240 -1.0017 -2.0203 22921TIP3 OH223385 3.202 10.661 21.633 -0.1669 0.0429 0.1893 22921TIP3 H123386 3.281 10.706 21.604 0.2714 -0.3952 0.6692 22921TIP3 H223387 3.234 10.593 21.693 -0.7605 -1.1285 -0.7554 22922TIP3 OH223388 6.829 1.289 21.804 0.1110 -0.3242 0.1614 22922TIP3 H123389 6.861 1.234 21.875 3.2092 1.4641 0.3423 22922TIP3 H223390 6.861 1.377 21.825 -2.5490 1.1193 -1.3277 22923TIP3 OH223391 5.602 1.038 20.279 0.0569 0.1559 0.0733 22923TIP3 H123392 5.562 0.951 20.284 0.6052 -0.1195 -0.2733 22923TIP3 H223393 5.654 1.036 20.199 -0.3114 0.9688 -0.2010 22924TIP3 OH223394 6.174 9.276 0.218 0.1715 0.3257 -0.2490 22924TIP3 H123395 6.182 9.228 0.136 2.7791 0.8982 -0.4370 22924TIP3 H223396 6.117 9.222 0.273 -0.5271 -0.7365 -1.9485 22925TIP3 OH223397 6.639 5.540 20.064 0.3550 0.1534 -0.2708 22925TIP3 H123398 6.617 5.512 19.975 1.5032 0.4239 -0.6552 22925TIP3 H223399 6.570 5.502 20.119 0.8604 -1.9428 -0.9902 22926TIP3 OH223400 10.737 5.990 3.395 0.1126 0.3189 -0.3029 22926TIP3 H123401 10.672 5.923 3.416 0.5308 -0.2023 -0.6585 22926TIP3 H223402 10.685 6.069 3.376 -0.3790 0.1213 0.1778 22927TIP3 OH223403 6.421 11.366 19.070 0.3319 0.2759 -0.0620 22927TIP3 H123404 6.380 11.446 19.105 0.7806 -0.0175 1.1883 22927TIP3 H223405 6.504 11.359 19.117 1.8881 0.8590 -2.5524 22928TIP3 OH223406 0.136 9.380 0.672 -0.1761 0.5144 -0.2378 22928TIP3 H123407 0.221 9.420 0.656 0.6933 0.0694 2.7218 22928TIP3 H223408 0.155 9.287 0.683 -1.2955 0.1646 -1.1357 22929TIP3 OH223409 0.331 7.636 1.013 -0.3433 -0.0086 -0.2869 22929TIP3 H123410 0.421 7.602 1.021 0.5915 2.4801 0.9210 22929TIP3 H223411 0.334 7.692 0.936 -0.8586 0.1041 -0.2245 22930TIP3 OH223412 8.028 0.320 20.024 0.4436 -0.0106 1.0018 22930TIP3 H123413 8.022 0.279 20.110 0.3207 -0.8707 0.5961 22930TIP3 H223414 8.107 0.373 20.028 0.9569 -0.7820 1.3455 22931TIP3 OH223415 8.282 9.218 22.136 -0.2449 -0.1272 -0.0350 22931TIP3 H123416 8.318 9.262 22.059 0.8281 -0.2812 0.3645 22931TIP3 H223417 8.292 9.283 22.206 -0.1340 -0.4242 0.2226 22932TIP3 OH223418 3.245 1.088 19.290 0.3959 0.1809 -0.4386 22932TIP3 H123419 3.167 1.095 19.345 0.6735 1.7941 -0.1950 22932TIP3 H223420 3.224 1.018 19.228 -0.0616 -1.4613 1.4614 22933TIP3 OH223421 7.595 7.809 21.831 0.1531 -0.3244 0.1018 22933TIP3 H123422 7.585 7.812 21.736 -1.7516 -0.5976 0.2389 22933TIP3 H223423 7.581 7.716 21.854 1.5647 -0.4358 0.5787 22934TIP3 OH223424 8.684 3.695 19.414 0.1670 0.8248 0.2280 22934TIP3 H123425 8.617 3.755 19.383 -0.0832 -0.1540 -1.2230 22934TIP3 H223426 8.635 3.627 19.461 0.0634 -0.0971 -1.1636 22935TIP3 OH223427 2.303 11.251 3.142 0.1651 0.0110 -0.5900 22935TIP3 H123428 2.238 11.270 3.210 0.1855 0.6411 -0.7412 22935TIP3 H223429 2.253 11.204 3.075 -0.3275 1.2033 -1.0750 22936TIP3 OH223430 2.809 3.456 2.479 -0.5045 0.7000 -0.2715 22936TIP3 H123431 2.756 3.484 2.554 -0.5428 2.1092 -0.7917 22936TIP3 H223432 2.881 3.407 2.518 -0.1582 1.9718 0.7850 22937TIP3 OH223433 4.424 5.656 1.120 0.6896 0.2865 -0.0711 22937TIP3 H123434 4.330 5.646 1.130 0.7700 1.5761 2.8947 22937TIP3 H223435 4.438 5.750 1.108 1.6450 0.3036 0.9630 22938TIP3 OH223436 11.274 4.173 2.215 -0.2908 -0.4561 0.1938 22938TIP3 H123437 11.341 4.181 2.148 0.9598 0.4401 1.4867 22938TIP3 H223438 11.255 4.263 2.242 -1.5319 -0.7340 0.3246 22939TIP3 OH223439 8.537 7.455 2.473 0.8728 -0.5057 0.1084 22939TIP3 H123440 8.474 7.395 2.435 -0.2600 1.4896 -1.3738 22939TIP3 H223441 8.616 7.443 2.420 0.4246 -0.2060 -0.6377 22940TIP3 OH223442 0.115 6.639 3.158 -0.2135 0.0577 -0.3300 22940TIP3 H123443 0.143 6.564 3.106 0.6554 0.9779 -1.2421 22940TIP3 H223444 0.167 6.634 3.238 -0.7133 -0.7150 -0.0414 22941TIP3 OH223445 7.287 8.436 20.749 -0.1614 -0.1944 0.6281 22941TIP3 H123446 7.321 8.346 20.753 1.4191 0.3952 1.2458 22941TIP3 H223447 7.243 8.448 20.833 -2.0343 -0.9592 -0.1737 22942TIP3 OH223448 9.925 10.195 3.524 0.4338 -0.6491 -0.4979 22942TIP3 H123449 9.981 10.127 3.560 0.3892 0.6188 2.2713 22942TIP3 H223450 9.859 10.210 3.592 -1.1369 0.3502 -2.1533 22943TIP3 OH223451 7.904 6.534 19.871 0.6919 -0.0100 -0.2884 22943TIP3 H123452 7.911 6.466 19.804 -0.7233 0.0065 -0.4875 22943TIP3 H223453 7.964 6.507 19.940 0.1886 -1.4525 -0.3838 22944TIP3 OH223454 6.898 2.522 20.660 0.2338 -0.3450 -0.6028 22944TIP3 H123455 6.921 2.432 20.637 -0.2723 -0.1508 -1.9003 22944TIP3 H223456 6.868 2.516 20.751 2.4715 -1.0788 0.1697 22945TIP3 OH223457 11.419 8.931 0.285 0.3824 -0.0218 0.0292 22945TIP3 H123458 11.469 9.008 0.260 -0.6921 1.2530 1.5998 22945TIP3 H223459 11.460 8.859 0.237 1.7857 1.4155 -1.0283 22946TIP3 OH223460 2.801 7.314 21.806 -0.3542 0.3111 -0.8495 22946TIP3 H123461 2.874 7.331 21.747 0.3016 -3.9514 -1.6009 22946TIP3 H223462 2.830 7.347 21.891 1.0405 1.5557 -1.7603 22947TIP3 OH223463 3.122 9.604 21.469 -0.1254 -0.1611 0.0471 22947TIP3 H123464 3.052 9.669 21.459 -0.8181 -0.8041 0.5457 22947TIP3 H223465 3.148 9.583 21.380 -0.9495 -0.2906 -0.1768 22948TIP3 OH223466 11.088 11.238 20.775 -0.3248 0.5537 -0.2705 22948TIP3 H123467 11.173 11.264 20.813 -0.9406 1.7035 0.3881 22948TIP3 H223468 11.072 11.303 20.707 -0.6532 0.2901 -0.4442 22949TIP3 OH223469 9.296 0.065 18.909 -0.1918 0.4542 -0.0412 22949TIP3 H123470 9.249 0.131 18.856 -0.2942 -0.4484 -1.1117 22949TIP3 H223471 9.255 -0.018 18.884 1.8853 -0.3639 -0.9340 22950TIP3 OH223472 0.525 2.560 2.557 0.5464 0.0008 0.3903 22950TIP3 H123473 0.614 2.539 2.584 1.0376 1.5012 0.0172 22950TIP3 H223474 0.535 2.633 2.496 -0.8394 -0.6765 -0.6999 22951TIP3 OH223475 10.875 4.424 21.212 -0.2356 -0.0865 0.1899 22951TIP3 H123476 10.931 4.485 21.260 1.0324 -0.0854 -1.2451 22951TIP3 H223477 10.831 4.374 21.281 1.2639 0.1417 1.3761 22952TIP3 OH223478 1.341 8.232 19.954 0.8366 -0.0942 -0.0087 22952TIP3 H123479 1.297 8.308 19.917 1.0680 0.2818 0.4806 22952TIP3 H223480 1.431 8.261 19.968 0.5265 0.1236 1.8101 22953TIP3 OH223481 3.205 2.708 1.003 -0.9169 0.3839 0.0497 22953TIP3 H123482 3.205 2.613 0.994 -0.5330 0.2732 1.0672 22953TIP3 H223483 3.296 2.733 0.991 -0.8418 0.5037 0.8128 22954TIP3 OH223484 4.685 0.434 0.595 -0.1578 -0.6809 0.7334 22954TIP3 H123485 4.614 0.468 0.649 -2.0802 -1.7260 -0.9862 22954TIP3 H223486 4.703 0.505 0.533 0.2276 -0.4559 1.1019 22955TIP3 OH223487 10.648 3.686 19.258 0.1278 -0.3589 0.0790 22955TIP3 H123488 10.572 3.654 19.208 1.0173 -0.2052 -1.4454 22955TIP3 H223489 10.720 3.631 19.228 1.0848 1.0817 -0.3470 22956TIP3 OH223490 8.044 0.052 22.048 0.1502 -0.1297 0.7142 22956TIP3 H123491 7.982 0.041 22.120 -2.2884 -1.3019 -1.3751 22956TIP3 H223492 8.069 0.144 22.052 -1.5872 0.3440 1.8523 22957TIP3 OH223493 0.580 8.835 21.754 -0.0825 0.1902 -0.4968 22957TIP3 H123494 0.637 8.762 21.776 -0.3959 0.3088 0.8059 22957TIP3 H223495 0.560 8.876 21.838 -0.9159 1.0200 -1.0752 22958TIP3 OH223496 0.665 10.123 1.641 0.6412 0.1613 -0.1444 22958TIP3 H123497 0.689 10.113 1.733 0.5661 1.8296 0.0984 22958TIP3 H223498 0.748 10.142 1.597 0.3844 2.0245 0.0606 22959TIP3 OH223499 4.157 4.052 20.309 -0.4417 -0.7769 -0.3771 22959TIP3 H123500 4.212 4.030 20.384 -0.0691 0.3450 -0.3065 22959TIP3 H223501 4.216 4.047 20.234 0.1984 1.8532 -0.1458 22960TIP3 OH223502 6.418 4.254 20.456 -0.4388 -0.0223 0.3245 22960TIP3 H123503 6.440 4.173 20.409 0.1342 -0.4501 1.2915 22960TIP3 H223504 6.333 4.280 20.421 -0.2209 -0.5523 -0.6369 22961TIP3 OH223505 4.656 10.713 18.458 -0.1182 0.1176 -0.6257 22961TIP3 H123506 4.718 10.756 18.517 1.1406 -2.6939 0.2856 22961TIP3 H223507 4.570 10.739 18.490 0.5237 2.8413 -0.9165 22962TIP3 OH223508 7.498 5.808 20.109 -0.5994 -0.1412 0.0777 22962TIP3 H123509 7.563 5.867 20.070 -0.0295 -0.9993 -0.2784 22962TIP3 H223510 7.414 5.852 20.094 -0.4251 -0.4816 -2.2185 22963TIP3 OH223511 6.175 8.536 3.482 -0.0716 0.0403 -0.2639 22963TIP3 H123512 6.258 8.492 3.464 -0.3761 0.1810 -2.2546 22963TIP3 H223513 6.108 8.471 3.459 -0.5064 0.7993 -1.2016 22964TIP3 OH223514 6.528 3.763 1.855 -0.2920 0.3424 -0.1780 22964TIP3 H123515 6.563 3.767 1.765 -0.0659 -1.2379 -0.1769 22964TIP3 H223516 6.603 3.744 1.909 -0.4329 1.2913 0.3791 22965TIP3 OH223517 10.043 1.338 20.983 0.3544 -0.0201 0.6442 22965TIP3 H123518 10.057 1.423 20.943 2.1267 0.7567 2.7280 22965TIP3 H223519 9.947 1.329 20.987 0.0963 0.3971 -2.4128 22966TIP3 OH223520 10.009 5.856 22.031 -0.5854 0.0571 0.2083 22966TIP3 H123521 10.103 5.871 22.038 -0.7198 0.9695 0.1427 22966TIP3 H223522 9.982 5.831 22.120 -0.3285 0.0722 0.2909 22967TIP3 OH223523 5.057 11.270 19.741 0.1551 0.4928 -0.3923 22967TIP3 H123524 5.034 11.284 19.649 1.8956 -0.7967 -1.0897 22967TIP3 H223525 5.075 11.358 19.775 -3.3323 1.3414 -0.3616 22968TIP3 OH223526 7.005 1.724 2.099 -0.8723 -0.1918 -0.4162 22968TIP3 H123527 7.057 1.681 2.168 -0.4768 2.0543 0.7691 22968TIP3 H223528 7.039 1.687 2.018 0.1759 -1.3290 0.4913 22969TIP3 OH223529 11.246 4.109 21.645 -0.1180 0.0886 -0.3389 22969TIP3 H123530 11.235 4.196 21.682 -3.1809 -0.7619 1.0645 22969TIP3 H223531 11.288 4.058 21.714 -1.8841 -0.4195 0.4318 22970TIP3 OH223532 4.279 8.017 2.146 0.4416 0.3768 -0.0850 22970TIP3 H123533 4.360 7.967 2.148 0.3542 0.2596 1.1535 22970TIP3 H223534 4.227 7.976 2.076 0.5297 -1.0209 0.6495 22971TIP3 OH223535 2.376 3.763 1.024 0.0130 -0.2561 -0.5647 22971TIP3 H123536 2.383 3.758 0.929 0.0198 -1.7029 -0.5104 22971TIP3 H223537 2.448 3.820 1.051 -0.4145 0.7470 -1.4528 22972TIP3 OH223538 10.250 7.462 21.404 0.1746 -0.1037 -0.6311 22972TIP3 H123539 10.175 7.408 21.428 0.5618 -0.3060 0.1415 22972TIP3 H223540 10.288 7.417 21.328 -0.5316 0.0569 -1.0940 22973TIP3 OH223541 10.916 2.333 0.676 0.6136 -0.3279 0.1716 22973TIP3 H123542 10.847 2.291 0.625 0.9010 0.3320 -0.7889 22973TIP3 H223543 10.932 2.273 0.749 -0.0845 -1.0973 -0.2908 22974TIP3 OH223544 5.250 4.374 20.488 -0.6793 -0.4490 -0.0616 22974TIP3 H123545 5.303 4.349 20.563 0.5434 0.3983 -0.6003 22974TIP3 H223546 5.167 4.403 20.525 0.2351 0.8645 1.0714 22975TIP3 OH223547 10.294 5.767 19.406 -0.0095 0.1881 -0.2406 22975TIP3 H123548 10.235 5.718 19.348 0.2709 -0.6451 0.1539 22975TIP3 H223549 10.277 5.859 19.386 -1.8868 -0.0024 0.2817 22976TIP3 OH223550 3.101 9.259 21.908 -0.4812 0.1425 0.4942 22976TIP3 H123551 3.160 9.184 21.904 -0.5601 -0.0367 2.0385 22976TIP3 H223552 3.041 9.247 21.834 -0.5795 -1.3973 0.7982 22977TIP3 OH223553 9.732 8.965 3.174 0.2548 -0.2427 -0.1216 22977TIP3 H123554 9.686 8.882 3.160 0.6850 -0.1234 -2.7474 22977TIP3 H223555 9.680 9.010 3.240 -0.3587 -2.3118 0.8781 22978TIP3 OH223556 2.664 9.032 19.281 -0.3226 0.3855 0.5545 22978TIP3 H123557 2.571 9.031 19.303 -0.5528 0.4563 -0.3947 22978TIP3 H223558 2.667 9.016 19.187 0.6255 0.4125 0.5689 22979TIP3 OH223559 6.636 5.922 3.057 0.3113 0.1181 -0.1896 22979TIP3 H123560 6.563 5.869 3.025 -1.4637 2.6100 -0.5483 22979TIP3 H223561 6.652 5.986 2.987 0.4547 1.8284 1.3284 22980TIP3 OH223562 2.717 9.552 1.850 0.3501 -0.2436 0.2018 22980TIP3 H123563 2.684 9.637 1.823 -0.9313 -0.3649 1.2344 22980TIP3 H223564 2.775 9.524 1.780 -0.5022 0.7496 -0.9309 22981TIP3 OH223565 7.036 2.794 2.432 -0.0293 -0.0322 -0.0052 22981TIP3 H123566 6.944 2.793 2.409 -0.0671 -0.3705 0.1467 22981TIP3 H223567 7.081 2.761 2.355 0.1821 2.2430 -0.9209 22982TIP3 OH223568 3.213 5.819 0.896 -0.0850 -0.0173 -0.0591 22982TIP3 H123569 3.195 5.727 0.873 -2.6603 0.3256 0.3879 22982TIP3 H223570 3.288 5.842 0.840 -0.1775 -2.0000 -1.1129 22983TIP3 OH223571 7.978 0.774 1.971 0.0815 -0.6128 -0.3721 22983TIP3 H123572 7.930 0.753 1.891 -1.4806 0.3381 0.2843 22983TIP3 H223573 8.014 0.862 1.955 0.2012 -0.6330 -0.2156 22984TIP3 OH223574 10.255 4.517 2.069 -0.1126 -0.4452 -0.3838 22984TIP3 H123575 10.186 4.552 2.126 -0.1778 0.3189 -0.9222 22984TIP3 H223576 10.319 4.479 2.129 -0.8181 -0.8326 0.1394 22985TIP3 OH223577 6.918 9.630 20.514 0.0784 -0.0078 -0.1483 22985TIP3 H123578 6.985 9.648 20.581 -0.8856 -0.4531 0.9654 22985TIP3 H223579 6.859 9.568 20.556 -1.1484 0.5301 -1.0483 22986TIP3 OH223580 4.532 7.582 3.412 0.3345 -0.0496 -0.7006 22986TIP3 H123581 4.613 7.631 3.401 0.9067 -0.5939 0.8785 22986TIP3 H223582 4.560 7.496 3.445 -0.8070 -0.6630 -1.2573 22987TIP3 OH223583 1.220 10.812 19.280 0.1599 -0.3182 0.4206 22987TIP3 H123584 1.183 10.898 19.259 1.8052 0.3620 0.1599 22987TIP3 H223585 1.227 10.768 19.196 1.5974 0.2671 0.2103 22988TIP3 OH223586 6.627 10.317 1.458 0.6534 -0.3311 0.2828 22988TIP3 H123587 6.714 10.342 1.490 1.1214 1.6409 -2.2341 22988TIP3 H223588 6.580 10.400 1.450 -0.3025 -1.0082 -1.5671 22989TIP3 OH223589 3.472 3.682 2.186 -0.3508 0.0759 0.0539 22989TIP3 H123590 3.525 3.636 2.120 0.6767 -0.7974 1.4278 22989TIP3 H223591 3.399 3.720 2.136 0.7453 0.0293 -1.6734 22990TIP3 OH223592 7.443 8.175 1.317 0.1681 -0.1883 0.0610 22990TIP3 H123593 7.387 8.217 1.251 1.4110 1.4224 -0.0573 22990TIP3 H223594 7.508 8.127 1.265 1.5710 1.6483 0.0055 22991TIP3 OH223595 8.363 8.402 2.607 -0.0881 -0.1752 -0.0325 22991TIP3 H123596 8.320 8.485 2.623 1.1464 0.1259 2.0890 22991TIP3 H223597 8.314 8.363 2.535 0.3468 3.1123 -2.3428 22992TIP3 OH223598 8.780 5.911 0.957 0.1948 0.4344 -0.3324 22992TIP3 H123599 8.721 5.984 0.942 -0.0912 -0.1917 -2.5686 22992TIP3 H223600 8.726 5.844 0.998 -0.3253 0.3604 -1.1278 22993TIP3 OH223601 7.946 9.403 2.003 -0.3325 -0.3795 0.0577 22993TIP3 H123602 7.937 9.498 2.009 -0.3210 -0.3400 -0.4933 22993TIP3 H223603 7.859 9.368 2.021 -0.3657 -0.2584 0.1270 22994TIP3 OH223604 1.535 3.973 20.893 0.2622 0.0033 -0.2524 22994TIP3 H123605 1.605 3.915 20.921 -1.4697 -2.1836 -0.1499 22994TIP3 H223606 1.531 3.963 20.797 -0.1111 -0.1533 -0.2253 22995TIP3 OH223607 0.386 1.030 3.584 0.2997 0.1176 0.0017 22995TIP3 H123608 0.442 0.989 3.651 -1.5597 -1.5548 0.6339 22995TIP3 H223609 0.373 1.119 3.615 2.8576 0.6957 -0.3653 22996TIP3 OH223610 1.915 9.976 19.688 0.0588 0.2932 0.0665 22996TIP3 H123611 1.916 10.051 19.629 2.0777 -0.4149 -0.8726 22996TIP3 H223612 1.824 9.971 19.717 -0.7599 1.3791 -2.0500 22997TIP3 OH223613 8.913 4.668 3.755 -0.0917 0.5095 -0.3385 22997TIP3 H123614 8.818 4.682 3.759 -0.0618 0.4673 0.8204 22997TIP3 H223615 8.949 4.753 3.730 -0.3455 0.9414 0.6921 22998TIP3 OH223616 2.135 6.313 19.443 -0.1392 -0.3611 -0.3436 22998TIP3 H123617 2.126 6.406 19.462 0.2717 0.1058 -2.2738 22998TIP3 H223618 2.132 6.271 19.529 4.2057 1.7726 1.1652 22999TIP3 OH223619 5.715 6.719 19.999 -0.1412 0.4761 -0.8610 22999TIP3 H123620 5.712 6.687 19.908 0.6322 -2.4054 0.0233 22999TIP3 H223621 5.685 6.645 20.051 1.2157 1.4155 1.3887 23000TIP3 OH223622 1.098 0.244 21.446 -0.7361 0.0816 -0.3756 23000TIP3 H123623 1.162 0.205 21.505 -0.2200 1.0544 -0.2706 23000TIP3 H223624 1.076 0.174 21.384 0.1641 -0.3611 -0.2040 23001TIP3 OH223625 1.181 7.210 22.114 0.0137 0.0553 -0.0537 23001TIP3 H123626 1.200 7.273 22.044 -0.6052 0.1045 -0.1926 23001TIP3 H223627 1.088 7.190 22.102 0.3410 -1.3359 -0.3664 23002TIP3 OH223628 11.289 2.047 2.015 0.3622 -0.0467 0.0458 23002TIP3 H123629 11.245 2.040 2.100 0.3549 -0.8542 -0.0155 23002TIP3 H223630 11.309 2.140 2.006 -1.7460 0.4458 -0.1346 23003TIP3 OH223631 5.498 4.061 2.526 -0.0604 -0.0682 0.3018 23003TIP3 H123632 5.531 3.978 2.493 -0.3588 -0.3489 0.7101 23003TIP3 H223633 5.415 4.040 2.567 -1.5639 0.8429 -2.0383 23004TIP3 OH223634 1.155 0.691 21.248 -0.0490 -0.4033 0.1373 23004TIP3 H123635 1.088 0.724 21.308 -0.1300 -2.3561 1.1897 23004TIP3 H223636 1.238 0.723 21.285 -0.2615 0.6049 -0.2263 23005TIP3 OH223637 9.217 7.925 2.768 -0.1109 -0.4526 -0.4101 23005TIP3 H123638 9.210 7.873 2.688 -1.3538 -1.5655 0.3668 23005TIP3 H223639 9.131 7.917 2.809 0.6301 -0.2889 1.2654 23006TIP3 OH223640 0.282 5.719 0.525 -0.2895 0.5361 0.6555 23006TIP3 H123641 0.227 5.664 0.470 -0.2313 -0.6534 1.7293 23006TIP3 H223642 0.271 5.807 0.490 -1.6773 0.0959 -0.0873 23007TIP3 OH223643 6.564 0.758 2.912 0.6046 0.0393 0.1295 23007TIP3 H123644 6.634 0.821 2.930 0.7798 -0.0334 -0.2759 23007TIP3 H223645 6.607 0.690 2.859 1.2897 -2.1173 3.1066 23008TIP3 OH223646 8.165 4.351 0.558 0.4290 0.2650 -0.1854 23008TIP3 H123647 8.113 4.271 0.554 -0.9703 1.1469 0.0016 23008TIP3 H223648 8.176 4.378 0.467 0.7535 -0.0221 -0.2364 23009TIP3 OH223649 1.461 5.819 21.620 0.1025 0.5431 -0.1200 23009TIP3 H123650 1.524 5.890 21.633 -1.2708 1.9829 -0.9963 23009TIP3 H223651 1.420 5.808 21.705 2.0443 -1.0176 0.7132 23010TIP3 OH223652 7.848 10.043 2.472 -0.3732 0.3148 -0.0458 23010TIP3 H123653 7.811 9.958 2.496 -2.4754 1.1967 -0.0019 23010TIP3 H223654 7.872 10.033 2.380 -0.4040 -0.3857 0.0144 23011TIP3 OH223655 7.894 3.893 19.999 0.3082 -0.0538 0.0821 23011TIP3 H123656 7.984 3.923 20.007 0.2021 -0.0917 1.5901 23011TIP3 H223657 7.896 3.802 20.028 -0.5921 0.6335 2.5368 23012TIP3 OH223658 8.313 5.212 20.388 -0.3701 0.1516 0.3183 23012TIP3 H123659 8.389 5.267 20.371 0.8318 -1.3363 0.6522 23012TIP3 H223660 8.323 5.184 20.479 -0.6682 -1.0238 0.0054 23013TIP3 OH223661 1.070 10.258 20.284 0.1733 0.1454 0.2715 23013TIP3 H123662 1.044 10.343 20.319 -0.6139 0.3177 -0.6646 23013TIP3 H223663 1.020 10.194 20.335 -1.3502 0.4192 -0.7844 23014TIP3 OH223664 6.353 6.610 19.308 -0.1431 -0.2765 -0.0841 23014TIP3 H123665 6.447 6.624 19.319 -0.0168 -0.6411 -0.6701 23014TIP3 H223666 6.313 6.661 19.378 0.4546 0.5097 -0.2999 23015TIP3 OH223667 5.348 10.562 21.364 0.1654 -0.1199 0.4969 23015TIP3 H123668 5.438 10.592 21.378 0.2480 -0.2724 0.2970 23015TIP3 H223669 5.354 10.502 21.289 -0.4234 1.6197 -1.0421 23016TIP3 OH223670 10.761 0.402 18.857 0.1314 -0.4636 -0.3253 23016TIP3 H123671 10.838 0.429 18.907 0.4826 0.6210 -1.3791 23016TIP3 H223672 10.693 0.465 18.882 0.1297 -0.2993 -0.7286 23017TIP3 OH223673 3.972 3.060 0.147 0.1863 0.1351 0.9436 23017TIP3 H123674 3.991 2.981 0.097 -2.2531 -0.1941 0.4449 23017TIP3 H223675 4.028 3.127 0.107 -0.4521 -0.5029 -1.1346 23018TIP3 OH223676 10.116 1.200 19.183 -0.0486 0.0760 0.1625 23018TIP3 H123677 10.072 1.281 19.157 0.9658 0.0034 -2.0747 23018TIP3 H223678 10.055 1.131 19.157 0.5332 0.0460 -1.2459 23019TIP3 OH223679 2.017 0.190 20.771 0.3405 -0.4162 0.3309 23019TIP3 H123680 2.107 0.166 20.794 0.4510 -0.6786 -0.3542 23019TIP3 H223681 2.027 0.265 20.712 0.0675 0.1359 0.9679 23020TIP3 OH223682 0.607 8.413 0.279 0.8736 -0.3084 0.5770 23020TIP3 H123683 0.679 8.429 0.219 0.2781 -2.3981 -0.8175 23020TIP3 H223684 0.649 8.402 0.365 1.8855 1.1740 0.3115 23021TIP3 OH223685 3.932 3.462 0.489 0.1983 -0.1439 0.1083 23021TIP3 H123686 3.933 3.557 0.493 -0.3140 -0.1487 0.4833 23021TIP3 H223687 3.843 3.440 0.460 0.8678 -0.4542 -1.8442 23022TIP3 OH223688 5.616 2.616 22.462 0.6793 0.2945 0.0727 23022TIP3 H123689 5.619 2.708 22.490 -3.6469 1.3397 -2.0465 23022TIP3 H223690 5.595 2.620 22.369 -0.2962 -2.8495 0.0543 23023TIP3 OH223691 1.912 10.161 0.975 -0.4640 0.5707 -0.3677 23023TIP3 H123692 1.984 10.100 0.987 -0.0092 1.2669 0.5691 23023TIP3 H223693 1.870 10.134 0.893 -1.6004 -2.2905 1.0410 23024TIP3 OH223694 3.933 1.474 3.732 0.2088 -0.2695 -0.6090 23024TIP3 H123695 3.939 1.379 3.743 2.0870 -0.1243 -0.0779 23024TIP3 H223696 3.881 1.504 3.807 -1.0782 -0.9320 -1.2128 23025TIP3 OH223697 6.852 4.683 1.430 0.1554 -0.2728 -0.6245 23025TIP3 H123698 6.924 4.620 1.430 0.6823 0.3107 -0.0694 23025TIP3 H223699 6.827 4.691 1.338 0.0245 -1.3345 -0.7003 23026TIP3 OH223700 11.014 10.375 2.229 0.1799 -0.2276 -0.0505 23026TIP3 H123701 11.105 10.356 2.207 0.1846 -0.0426 -0.1911 23026TIP3 H223702 11.013 10.469 2.248 -0.3953 0.2498 -2.1934 23027TIP3 OH223703 2.679 3.018 18.778 0.1901 -0.3834 0.0566 23027TIP3 H123704 2.680 3.113 18.771 -1.9495 -0.2683 0.6446 23027TIP3 H223705 2.757 2.997 18.829 0.7313 1.0384 -0.1428 23028TIP3 OH223706 2.905 4.089 22.211 -0.1911 -0.4314 0.5428 23028TIP3 H123707 2.941 4.077 22.300 1.5764 1.3769 0.1499 23028TIP3 H223708 2.971 4.142 22.166 -1.7165 -0.1174 -1.4415 23029TIP3 OH223709 6.072 5.592 21.477 -0.4162 -0.5529 -0.1939 23029TIP3 H123710 6.056 5.681 21.447 -1.9004 -0.6564 0.2385 23029TIP3 H223711 6.123 5.603 21.557 -1.7087 -0.0202 0.5755 23030TIP3 OH223712 3.211 5.803 2.789 0.9017 -0.1252 -0.4836 23030TIP3 H123713 3.228 5.733 2.726 -0.7228 -1.1969 0.1959 23030TIP3 H223714 3.128 5.779 2.830 0.2297 2.2766 -0.2934 23031TIP3 OH223715 9.104 5.705 2.863 0.3369 0.2468 0.0525 23031TIP3 H123716 9.180 5.729 2.917 0.2329 2.3850 -0.6594 23031TIP3 H223717 9.051 5.649 2.920 1.8545 -0.3380 0.9597 23032TIP3 OH223718 6.738 11.236 20.843 0.6225 -0.0138 0.5217 23032TIP3 H123719 6.710 11.294 20.772 0.8213 -1.2751 -0.6236 23032TIP3 H223720 6.659 11.224 20.897 0.0985 -0.1136 -0.2508 23033TIP3 OH223721 7.098 10.603 20.877 -0.5830 0.3133 0.2102 23033TIP3 H123722 7.191 10.624 20.887 -0.2823 0.0799 -1.6643 23033TIP3 H223723 7.098 10.523 20.825 -1.8354 0.5268 -0.1355 23034TIP3 OH223724 4.872 10.800 0.564 0.3404 0.0566 0.0651 23034TIP3 H123725 4.940 10.751 0.518 0.3263 -0.0932 0.2030 23034TIP3 H223726 4.843 10.865 0.500 1.4407 0.9070 0.4113 23035TIP3 OH223727 6.615 9.697 19.010 0.0488 -0.1976 0.0279 23035TIP3 H123728 6.602 9.774 18.953 -0.0378 -1.1129 -1.2317 23035TIP3 H223729 6.532 9.688 19.057 -0.8561 -0.9059 -1.5995 23036TIP3 OH223730 7.422 9.888 22.044 -0.0314 -0.2158 0.0759 23036TIP3 H123731 7.487 9.823 22.070 0.6153 0.2418 -0.3592 23036TIP3 H223732 7.341 9.839 22.035 0.2522 -0.8048 0.6001 23037TIP3 OH223733 4.030 11.546 2.410 -0.3605 -0.4630 0.4933 23037TIP3 H123734 4.031 11.551 2.314 -0.3347 -4.9089 0.0547 23037TIP3 H223735 3.939 11.566 2.434 -1.0331 -1.8583 -0.7687 23038TIP3 OH223736 8.099 10.464 1.049 0.0599 0.9360 0.1864 23038TIP3 H123737 8.126 10.544 1.095 -0.3880 0.9084 0.4983 23038TIP3 H223738 8.104 10.395 1.114 1.0009 0.5868 -0.2267 23039TIP3 OH223739 5.357 9.920 1.546 0.1737 0.4480 0.7053 23039TIP3 H123740 5.286 9.870 1.506 0.4070 1.0671 -0.5422 23039TIP3 H223741 5.390 9.863 1.615 -1.4857 0.1287 1.2845 23040TIP3 OH223742 0.018 4.181 1.188 -0.4297 -0.1193 0.2383 23040TIP3 H123743 0.105 4.150 1.213 -0.2425 -0.2492 -0.5203 23040TIP3 H223744 0.021 4.275 1.200 -0.3488 -0.1768 0.6845 23041TIP3 OH223745 2.433 9.708 21.256 -0.1742 -0.0005 -0.3690 23041TIP3 H123746 2.449 9.635 21.196 2.2670 0.4105 -0.3181 23041TIP3 H223747 2.381 9.770 21.205 -1.2802 -1.2334 -0.7938 23042TIP3 OH223748 7.501 2.057 1.781 -0.2348 0.1710 0.1062 23042TIP3 H123749 7.545 2.105 1.851 1.7758 -0.9305 -0.3062 23042TIP3 H223750 7.416 2.034 1.818 0.2755 0.7017 1.7214 23043TIP3 OH223751 2.689 5.996 20.649 0.2755 -0.0795 0.0295 23043TIP3 H123752 2.707 5.948 20.569 -0.0053 2.5208 -1.7018 23043TIP3 H223753 2.695 6.089 20.624 0.2297 0.8404 3.0210 23044TIP3 OH223754 9.072 0.887 21.773 0.1261 0.0536 0.1850 23044TIP3 H123755 9.035 0.973 21.794 -0.0278 0.3536 -1.2055 23044TIP3 H223756 9.159 0.906 21.739 -0.1456 -0.2806 -0.7241 23045TIP3 OH223757 8.365 4.030 1.136 -0.3810 -0.4400 -0.2460 23045TIP3 H123758 8.429 4.045 1.067 0.5806 -0.3406 0.6518 23045TIP3 H223759 8.390 3.947 1.176 0.0312 0.2369 0.9807 23046TIP3 OH223760 7.389 8.035 0.184 0.0587 -0.8027 -0.5656 23046TIP3 H123761 7.376 8.101 0.252 0.6243 1.3889 -2.4369 23046TIP3 H223762 7.307 7.986 0.182 -0.6137 0.2185 0.5286 23047TIP3 OH223763 2.598 10.408 21.288 -0.1217 -0.3668 -0.3492 23047TIP3 H123764 2.640 10.431 21.205 0.1483 -0.1100 -0.1431 23047TIP3 H223765 2.536 10.478 21.304 1.6400 0.9808 0.9478 23048TIP3 OH223766 9.694 9.697 19.112 -0.0525 0.3578 -0.2407 23048TIP3 H123767 9.715 9.702 19.019 -0.0701 2.5487 -0.1733 23048TIP3 H223768 9.737 9.773 19.151 0.3075 -0.7262 1.6519 23049TIP3 OH223769 7.796 8.176 1.859 0.0571 -0.2702 -0.0171 23049TIP3 H123770 7.770 8.109 1.795 0.3299 -0.2043 -0.1950 23049TIP3 H223771 7.729 8.170 1.927 -0.9529 0.4962 -0.8962 23050TIP3 OH223772 1.658 7.286 0.165 0.3123 0.5851 0.7305 23050TIP3 H123773 1.707 7.354 0.213 0.5036 1.4234 -0.6106 23050TIP3 H223774 1.709 7.206 0.179 0.8713 1.0044 1.1533 23051TIP3 OH223775 7.537 8.255 0.039 0.0250 0.5770 0.5517 23051TIP3 H123776 7.531 8.284 0.130 0.4872 0.0591 0.7542 23051TIP3 H223777 7.453 8.214 0.021 0.6209 -1.1194 1.4018 23052TIP3 OH223778 8.237 11.245 1.927 -0.1813 0.1172 0.7789 23052TIP3 H123779 8.239 11.219 2.019 -2.2990 -0.8874 0.6250 23052TIP3 H223780 8.170 11.313 1.923 -0.3304 -0.0653 -0.0460 23053TIP3 OH223781 8.093 9.216 2.345 0.5594 0.3755 0.4127 23053TIP3 H123782 8.125 9.186 2.430 -0.3847 -1.1811 0.2557 23053TIP3 H223783 8.019 9.273 2.366 0.5932 0.3374 0.6371 23054TIP3 OH223784 3.103 6.948 2.745 -0.4958 -0.5331 0.1447 23054TIP3 H123785 3.116 7.002 2.822 0.5085 -0.8164 0.1940 23054TIP3 H223786 3.188 6.907 2.729 -0.2735 0.5836 -1.9367 23055TIP3 OH223787 0.890 0.118 21.139 0.4437 0.0566 0.2845 23055TIP3 H123788 0.942 0.123 21.059 0.9215 -1.2489 0.5002 23055TIP3 H223789 0.944 0.068 21.200 -0.8630 -0.9469 0.6600 23056TIP3 OH223790 9.116 6.954 2.799 -0.4635 0.8144 -0.1773 23056TIP3 H123791 9.188 6.903 2.762 -0.4810 2.0680 -2.0705 23056TIP3 H223792 9.147 6.978 2.886 0.8643 0.2348 -0.4578 23057TIP3 OH223793 5.741 3.569 0.290 -0.0610 0.1481 0.0040 23057TIP3 H123794 5.721 3.650 0.243 1.3344 0.7315 0.3484 23057TIP3 H223795 5.787 3.599 0.369 0.6766 -0.9761 0.0258 23058TIP3 OH223796 1.945 7.298 21.753 0.3418 0.1014 -0.3876 23058TIP3 H123797 2.003 7.254 21.816 0.6433 1.0101 -0.0053 23058TIP3 H223798 2.005 7.343 21.694 0.0387 0.6360 -0.2932 23059TIP3 OH223799 2.574 5.361 1.962 0.2355 -0.7950 0.2172 23059TIP3 H123800 2.521 5.282 1.949 -0.6629 -0.6434 2.4235 23059TIP3 H223801 2.551 5.417 1.888 -1.0946 -1.5775 -0.0115 23060TIP3 OH223802 10.884 7.059 3.189 -0.2319 -0.0286 -0.2116 23060TIP3 H123803 10.841 7.139 3.162 -0.3393 -0.2718 -0.7708 23060TIP3 H223804 10.813 7.000 3.214 -0.1013 0.5933 1.7903 23061TIP3 OH223805 5.760 6.729 2.386 0.5409 0.4578 0.5898 23061TIP3 H123806 5.781 6.795 2.320 1.7714 -0.2102 0.2693 23061TIP3 H223807 5.768 6.646 2.339 -1.0834 0.0590 0.9524 23062TIP3 OH223808 0.823 10.649 21.848 -0.0780 0.5993 0.1792 23062TIP3 H123809 0.788 10.736 21.866 -0.5222 0.5936 -0.5965 23062TIP3 H223810 0.760 10.610 21.787 -0.4558 -0.6866 1.3599 23063TIP3 OH223811 6.506 8.943 1.978 0.2560 -0.0941 -0.1609 23063TIP3 H123812 6.570 8.965 2.046 -1.6157 -1.6865 2.3251 23063TIP3 H223813 6.491 8.849 1.990 -2.1130 0.1207 -1.0414 23064TIP3 OH223814 8.167 9.289 2.746 -0.2373 -0.6321 -0.3616 23064TIP3 H123815 8.091 9.232 2.733 -0.2755 -0.8756 0.8568 23064TIP3 H223816 8.235 9.231 2.780 0.2187 -0.2460 -0.6119 23065TIP3 OH223817 9.679 8.716 22.397 -0.2724 0.1993 -0.5482 23065TIP3 H123818 9.714 8.684 22.480 -0.5498 1.9813 0.3203 23065TIP3 H223819 9.738 8.681 22.331 0.3099 -0.7809 0.4596 23066TIP3 OH223820 9.510 1.549 20.154 0.0216 0.0226 -0.5087 23066TIP3 H123821 9.461 1.540 20.072 1.3364 -1.3831 -1.1684 23066TIP3 H223822 9.557 1.466 20.164 0.9760 0.7002 0.9576 23067TIP3 OH223823 4.273 10.030 1.338 0.0315 -1.2156 -0.1145 23067TIP3 H123824 4.226 10.091 1.282 0.3502 -0.4286 0.4563 23067TIP3 H223825 4.366 10.046 1.319 0.2330 0.2743 1.8132 23068TIP3 OH223826 7.386 4.694 0.939 0.6152 -0.0055 -0.0409 23068TIP3 H123827 7.338 4.650 1.010 0.3050 -0.3874 -0.4867 23068TIP3 H223828 7.476 4.662 0.948 1.0943 1.6305 1.5526 23069TIP3 OH223829 3.554 9.140 1.806 -0.0561 -0.3281 0.2310 23069TIP3 H123830 3.546 9.160 1.899 -1.5394 -0.3244 0.1222 23069TIP3 H223831 3.531 9.048 1.798 -0.3360 -0.2259 -0.1842 23070TIP3 OH223832 4.355 5.661 1.979 -0.2092 0.3982 -0.3239 23070TIP3 H123833 4.414 5.593 1.944 -0.6381 0.0085 -0.2930 23070TIP3 H223834 4.413 5.735 1.997 0.8927 -1.0184 2.7697 23071TIP3 OH223835 2.223 3.058 22.340 0.1531 -0.5510 0.1223 23071TIP3 H123836 2.131 3.060 22.368 0.1958 -0.7189 0.2740 23071TIP3 H223837 2.256 2.974 22.372 0.0939 -0.9249 -0.7683 23072TIP3 OH223838 6.578 9.324 22.125 0.0534 -0.1400 0.2188 23072TIP3 H123839 6.601 9.404 22.172 -0.0179 -0.1281 0.2310 23072TIP3 H223840 6.487 9.336 22.100 -0.2037 -0.5625 0.9274 23073TIP3 OH223841 4.111 3.781 2.269 -0.2046 -0.0656 -0.1245 23073TIP3 H123842 4.135 3.857 2.321 -1.1113 -0.6066 1.1575 23073TIP3 H223843 4.083 3.817 2.185 -1.0632 1.0744 0.6191 23074TIP3 OH223844 4.959 10.837 2.410 -0.4503 0.3312 -0.0002 23074TIP3 H123845 4.912 10.761 2.445 -1.2522 1.2761 1.0403 23074TIP3 H223846 5.033 10.849 2.469 -0.2640 0.3094 -0.2256 23075TIP3 OH223847 11.197 11.514 22.078 -0.3972 -0.8197 0.0674 23075TIP3 H123848 11.166 11.592 22.032 0.1286 -1.3119 -1.1777 23075TIP3 H223849 11.280 11.541 22.117 0.0169 -0.8666 -0.7554 23076TIP3 OH223850 2.598 6.830 3.133 -0.3811 0.0134 0.4218 23076TIP3 H123851 2.682 6.800 3.166 0.1444 0.9487 -0.0281 23076TIP3 H223852 2.578 6.771 3.060 -0.1565 -0.2566 0.5776 23077TIP3 OH223853 7.069 1.971 1.686 0.6228 -0.3334 -0.8529 23077TIP3 H123854 7.091 1.928 1.769 -0.6733 0.8006 0.1273 23077TIP3 H223855 7.093 2.062 1.700 -0.8406 0.1320 -1.2156 23078TIP3 OH223856 4.811 10.368 1.842 -1.0964 -0.1104 -0.0502 23078TIP3 H123857 4.850 10.456 1.841 1.6581 -1.2145 -0.5247 23078TIP3 H223858 4.866 10.318 1.903 -0.9002 -2.1582 -1.7809 23079TIP3 OH223859 7.771 6.439 19.593 -0.2575 0.1170 0.2040 23079TIP3 H123860 7.823 6.386 19.654 0.1929 -0.4394 -0.6512 23079TIP3 H223861 7.814 6.525 19.594 -1.3915 0.7275 2.1079 23080TIP3 OH223862 10.632 3.961 0.043 -0.0993 0.8500 -0.4285 23080TIP3 H123863 10.629 3.865 0.040 -0.2390 0.7744 1.1851 23080TIP3 H223864 10.541 3.988 0.035 -0.4451 0.6701 2.1076 23081TIP3 OH223865 10.268 1.279 20.380 -0.1164 0.0042 0.4602 23081TIP3 H123866 10.287 1.353 20.323 0.2796 1.4415 2.3465 23081TIP3 H223867 10.249 1.206 20.321 1.1453 1.1674 -1.4710 23082TIP3 OH223868 8.337 6.254 20.044 -0.2642 0.1126 -0.7635 23082TIP3 H123869 8.395 6.178 20.037 -0.5419 -0.2411 0.5311 23082TIP3 H223870 8.396 6.327 20.065 -0.3032 -0.3598 1.1647 23083TIP3 OH223871 11.075 10.876 3.890 -0.4690 0.3318 -0.1380 23083TIP3 H123872 11.041 10.960 3.858 1.6784 1.6133 0.7441 23083TIP3 H223873 11.042 10.870 3.979 -2.6176 -1.0151 -0.9340 23084TIP3 OH223874 0.028 7.973 3.513 -0.4799 -0.9170 0.5482 23084TIP3 H123875 -0.041 7.970 3.580 0.0960 0.1263 1.2098 23084TIP3 H223876 0.102 7.928 3.553 -0.0361 -0.0289 0.7349 23085TIP3 OH223877 0.456 11.093 0.043 0.1656 -0.3551 -0.1645 23085TIP3 H123878 0.372 11.121 0.080 0.3016 2.0428 -1.4079 23085TIP3 H223879 0.444 11.105 -0.052 2.1795 0.9407 -0.2976 23086TIP3 OH223880 7.944 3.167 21.271 0.0347 0.5858 -0.3527 23086TIP3 H123881 7.983 3.104 21.209 -0.1167 0.2799 -0.1417 23086TIP3 H223882 7.937 3.248 21.221 1.1839 0.7214 -0.3196 23087TIP3 OH223883 4.887 3.342 2.948 -0.1458 0.3183 -0.5468 23087TIP3 H123884 4.974 3.322 2.984 0.2712 0.3965 -1.4634 23087TIP3 H223885 4.827 3.329 3.021 0.7786 1.5752 0.4907 23088TIP3 OH223886 8.122 8.001 21.629 -0.1307 -0.0373 0.2436 23088TIP3 H123887 8.137 8.049 21.547 0.1345 0.1088 0.3738 23088TIP3 H223888 8.127 8.069 21.697 0.0449 -0.2195 0.4123 23089TIP3 OH223889 11.546 7.526 18.664 -0.1690 -0.6271 0.2481 23089TIP3 H123890 11.505 7.475 18.594 0.3108 -1.6782 0.7218 23089TIP3 H223891 11.638 7.503 18.660 0.4422 1.6870 -0.7649 23090TIP3 OH223892 9.307 5.040 21.173 0.1543 -0.1295 0.6265 23090TIP3 H123893 9.260 5.099 21.232 0.1667 -1.1576 1.6935 23090TIP3 H223894 9.396 5.037 21.208 -0.0105 -1.2803 0.9876 23091TIP3 OH223895 3.014 3.143 2.227 0.1920 -0.6497 0.9917 23091TIP3 H123896 3.098 3.102 2.206 0.0121 0.1215 -1.5791 23091TIP3 H223897 3.018 3.158 2.322 3.0465 -0.4279 0.9317 23092TIP3 OH223898 1.642 9.950 22.321 0.1499 0.0135 0.3170 23092TIP3 H123899 1.624 9.918 22.232 2.2909 0.1087 -0.1963 23092TIP3 H223900 1.624 10.044 22.317 0.4787 0.0621 -0.1015 23093TIP3 OH223901 3.329 11.359 21.008 0.1464 -0.2218 -0.6643 23093TIP3 H123902 3.312 11.394 21.095 -1.4908 -0.1452 -0.9962 23093TIP3 H223903 3.376 11.277 21.024 -2.1743 -1.4396 0.4392 23094TIP3 OH223904 11.443 5.797 2.785 -0.5565 0.2517 0.3042 23094TIP3 H123905 11.367 5.760 2.740 -0.6597 -0.7240 1.2326 23094TIP3 H223906 11.452 5.744 2.864 0.2568 1.2399 0.9028 23095TIP3 OH223907 1.586 10.369 20.079 0.5621 -0.1493 -0.5648 23095TIP3 H123908 1.620 10.428 20.012 0.8067 -0.1270 -0.4211 23095TIP3 H223909 1.656 10.306 20.094 0.9138 0.4530 0.4034 23096TIP3 OH223910 8.128 9.707 21.391 -0.0318 -0.4272 0.3458 23096TIP3 H123911 8.194 9.739 21.330 0.3120 0.1732 1.0208 23096TIP3 H223912 8.161 9.731 21.478 -0.4768 -1.3257 0.7847 23097TIP3 OH223913 1.774 3.626 21.656 0.5756 0.1344 0.2721 23097TIP3 H123914 1.815 3.541 21.671 0.2792 -0.1418 -0.4006 23097TIP3 H223915 1.680 3.606 21.653 0.5002 0.4974 0.2051 23098TIP3 OH223916 5.548 5.076 2.265 0.0104 -0.9751 -0.0995 23098TIP3 H123917 5.528 5.167 2.288 -1.3713 -1.6497 1.6571 23098TIP3 H223918 5.567 5.078 2.171 1.2245 1.2912 0.1243 23099TIP3 OH223919 11.099 3.934 21.390 -0.5083 0.1042 -0.3814 23099TIP3 H123920 11.035 3.864 21.394 -0.2941 -0.1449 -1.0684 23099TIP3 H223921 11.100 3.971 21.478 -2.0661 0.5413 -0.5173 23100TIP3 OH223922 8.111 10.002 20.673 -0.1766 -0.1927 -0.1475 23100TIP3 H123923 8.176 10.000 20.602 -0.7172 -2.4365 -0.6479 23100TIP3 H223924 8.030 10.029 20.631 0.0739 1.2016 0.2031 23101TIP3 OH223925 4.654 9.059 20.099 -0.1722 0.0577 -0.3506 23101TIP3 H123926 4.674 9.067 20.192 -1.3015 0.0160 -0.0881 23101TIP3 H223927 4.666 8.966 20.080 0.8199 0.1982 -0.4397 23102TIP3 OH223928 2.819 10.797 0.448 0.2716 0.0311 0.2952 23102TIP3 H123929 2.744 10.796 0.508 -0.1398 -1.5281 -0.1821 23102TIP3 H223930 2.786 10.757 0.368 1.8023 -1.4754 0.3521 23103TIP3 OH223931 4.530 11.357 1.278 -0.2772 -0.0914 0.3496 23103TIP3 H123932 4.510 11.306 1.200 -0.1022 -0.2670 0.4218 23103TIP3 H223933 4.464 11.427 1.278 0.2364 0.4126 -0.4101 23104TIP3 OH223934 6.435 4.013 0.156 0.2632 0.3988 0.0674 23104TIP3 H123935 6.515 4.010 0.104 0.7585 1.4268 0.7553 23104TIP3 H223936 6.465 4.008 0.246 -0.6373 -2.5258 0.3222 23105TIP3 OH223937 5.582 2.920 21.301 0.0062 -0.2616 0.1184 23105TIP3 H123938 5.493 2.886 21.309 0.5477 -1.5461 1.0793 23105TIP3 H223939 5.626 2.889 21.380 1.3990 0.0886 -0.4973 23106TIP3 OH223940 2.786 5.603 2.713 -1.0057 -0.0612 0.0822 23106TIP3 H123941 2.756 5.575 2.800 1.3484 -0.3617 0.8558 23106TIP3 H223942 2.788 5.698 2.718 1.5599 -0.0888 1.3377 23107TIP3 OH223943 4.458 6.646 1.600 -0.5524 -0.2746 0.3347 23107TIP3 H123944 4.381 6.611 1.555 -1.4379 -0.7540 2.1386 23107TIP3 H223945 4.460 6.739 1.576 0.0429 -0.8271 -2.0323 23108TIP3 OH223946 10.782 7.270 20.749 -0.0126 0.3154 0.6848 23108TIP3 H123947 10.755 7.267 20.841 0.1722 1.3417 0.7873 23108TIP3 H223948 10.700 7.274 20.700 -0.2063 -2.3490 0.6483 23109TIP3 OH223949 2.595 0.715 2.514 0.3333 0.3577 0.1391 23109TIP3 H123950 2.508 0.697 2.480 0.6860 1.2516 -1.3211 23109TIP3 H223951 2.615 0.803 2.483 2.5055 -0.5251 -1.2048 23110TIP3 OH223952 8.752 8.380 -0.004 -0.5398 -0.0768 0.0370 23110TIP3 H123953 8.825 8.346 0.048 0.6191 0.9200 -0.8933 23110TIP3 H223954 8.674 8.348 0.041 0.4621 -1.2341 1.0118 23111TIP3 OH223955 7.866 8.815 4.261 0.2933 -0.0514 0.0467 23111TIP3 H123956 7.801 8.767 4.314 0.9845 -1.1424 -0.0653 23111TIP3 H223957 7.937 8.752 4.248 0.9589 0.8231 -0.6250 23112TIP3 OH223958 10.938 5.751 4.038 -0.0031 0.4397 -0.2404 23112TIP3 H123959 10.946 5.659 4.011 0.8347 0.6902 -0.8955 23112TIP3 H223960 10.851 5.756 4.079 -1.3919 0.0011 -2.8586 23113TIP3 OH223961 5.795 6.096 22.313 0.1271 -0.5499 0.2589 23113TIP3 H123962 5.715 6.123 22.356 0.4722 -1.3260 1.4385 23113TIP3 H223963 5.864 6.111 22.377 1.1570 1.3713 -1.2034 23114TIP3 OH223964 6.495 7.306 0.587 -0.2262 -0.0684 0.2550 23114TIP3 H123965 6.450 7.388 0.566 -0.4785 -0.3028 -0.1350 23114TIP3 H223966 6.433 7.238 0.563 0.7925 -0.4407 -1.4741 23115TIP3 OH223967 5.957 6.629 20.656 0.3470 0.1120 0.7218 23115TIP3 H123968 6.051 6.624 20.642 0.2253 -0.8918 0.1210 23115TIP3 H223969 5.943 6.589 20.742 0.2996 -1.6434 -0.0568 23116TIP3 OH223970 4.252 9.128 2.360 0.0578 -0.0638 -0.3654 23116TIP3 H123971 4.343 9.147 2.337 -0.7973 0.1917 -4.3167 23116TIP3 H223972 4.240 9.035 2.338 -0.8107 0.1031 -0.6425 23117TIP3 OH223973 7.714 7.157 0.738 -0.1773 0.2277 -0.0479 23117TIP3 H123974 7.641 7.193 0.688 -1.7191 -1.5833 0.7960 23117TIP3 H223975 7.788 7.214 0.717 -1.7296 1.9025 -1.2075 23118TIP3 OH223976 2.317 2.717 18.933 -0.7077 0.0584 -0.3187 23118TIP3 H123977 2.358 2.638 18.967 -0.4220 -0.1019 -1.0075 23118TIP3 H223978 2.273 2.689 18.852 -0.7434 0.5631 -0.4817 23119TIP3 OH223979 9.606 4.730 1.114 1.0772 -0.4143 0.1565 23119TIP3 H123980 9.682 4.779 1.083 0.0295 1.1316 -0.1293 23119TIP3 H223981 9.602 4.749 1.207 -0.6715 2.1543 -0.3251 23120TIP3 OH223982 1.165 5.812 0.746 0.2132 0.1650 -0.0813 23120TIP3 H123983 1.170 5.856 0.661 0.4984 0.6650 0.1873 23120TIP3 H223984 1.253 5.822 0.783 0.3374 -0.7943 -0.0868 23121TIP3 OH223985 1.409 6.851 0.084 0.4832 0.4233 0.2408 23121TIP3 H123986 1.428 6.781 0.022 0.1631 1.1255 -0.6870 23121TIP3 H223987 1.429 6.931 0.035 -0.2080 1.0066 0.8994 23122TIP3 OH223988 7.999 9.674 2.474 -0.0819 0.7786 -0.0799 23122TIP3 H123989 7.955 9.706 2.553 1.7872 0.3249 1.2119 23122TIP3 H223990 8.057 9.605 2.506 1.4037 1.2185 -1.7152 23123TIP3 OH223991 5.140 8.947 21.958 -0.5502 -0.1415 0.0615 23123TIP3 H123992 5.063 8.919 21.908 -0.4957 -1.4042 0.6521 23123TIP3 H223993 5.118 8.930 22.049 0.4163 -0.5148 0.2443 23124TIP3 OH223994 7.456 1.694 20.482 0.0288 -0.6674 0.7843 23124TIP3 H123995 7.435 1.653 20.398 -0.6537 -0.9391 1.0761 23124TIP3 H223996 7.384 1.754 20.498 0.5580 -0.0279 0.8060 23125TIP3 OH223997 8.517 10.151 20.852 0.1742 -0.4839 -0.2308 23125TIP3 H123998 8.427 10.121 20.866 0.0821 -0.0762 0.0674 23125TIP3 H223999 8.522 10.235 20.898 0.8126 -0.6723 0.0591 23126TIP3 OH224000 10.586 4.345 0.568 -0.2158 -0.1272 0.1757 23126TIP3 H124001 10.578 4.284 0.641 1.0847 -2.0110 -1.1371 23126TIP3 H224002 10.509 4.329 0.514 0.6286 -1.4733 -0.7051 23127TIP3 OH224003 7.113 9.173 20.789 0.5142 -0.2994 -0.4151 23127TIP3 H124004 7.064 9.116 20.731 -0.0417 0.9118 -1.1703 23127TIP3 H224005 7.053 9.195 20.860 -0.0602 1.0949 -1.2839 23128TIP3 OH224006 8.039 6.257 2.111 0.1262 0.1763 0.1258 23128TIP3 H124007 8.066 6.262 2.019 1.1409 1.2120 0.4594 23128TIP3 H224008 7.985 6.334 2.124 2.0009 1.4232 0.9927 23129TIP3 OH224009 2.476 2.148 0.073 0.8876 0.2041 0.0695 23129TIP3 H124010 2.554 2.183 0.029 -0.0372 0.6783 -1.2860 23129TIP3 H224011 2.484 2.053 0.065 1.1581 0.2608 -0.4044 23130TIP3 OH224012 10.031 4.658 21.619 0.6361 -0.0869 -0.2884 23130TIP3 H124013 10.109 4.657 21.563 0.2972 -2.7309 -0.8181 23130TIP3 H224014 10.015 4.566 21.641 -2.4236 0.3230 -0.3362 23131TIP3 OH224015 3.129 8.249 2.254 -0.7528 0.0902 0.0134 23131TIP3 H124016 3.038 8.226 2.272 -1.1262 0.5830 -1.1539 23131TIP3 H224017 3.124 8.307 2.177 0.7236 -2.0629 -1.8388 23132TIP3 OH224018 5.049 5.873 4.222 -0.1367 0.0893 -0.3568 23132TIP3 H124019 4.962 5.840 4.241 -0.7514 2.4281 1.2325 23132TIP3 H224020 5.104 5.843 4.294 -0.4898 1.6517 0.5968 23133TIP3 OH224021 8.573 9.051 3.455 0.0381 -0.2388 0.3751 23133TIP3 H124022 8.527 8.968 3.442 0.0406 -0.3915 1.2961 23133TIP3 H224023 8.602 9.048 3.546 1.2537 0.1726 0.0115 23134TIP3 OH224024 6.947 10.958 21.177 0.2594 -0.3331 0.0627 23134TIP3 H124025 7.018 11.015 21.203 -0.0847 -0.2456 0.8489 23134TIP3 H224026 6.966 10.935 21.086 1.5092 -0.6591 0.3916 23135TIP3 OH224027 2.441 5.126 21.285 -0.2910 0.2177 -0.0160 23135TIP3 H124028 2.354 5.100 21.254 -0.2492 0.0536 0.0066 23135TIP3 H224029 2.441 5.221 21.277 -0.0092 0.1286 -1.2575 23136TIP3 OH224030 3.244 3.121 2.632 0.5494 -0.7024 0.1148 23136TIP3 H124031 3.313 3.164 2.580 0.5401 -3.2228 -2.2301 23136TIP3 H224032 3.292 3.076 2.702 1.1453 -1.1045 -0.5299 23137TIP3 OH224033 0.461 4.405 19.353 0.5571 0.2084 -0.5335 23137TIP3 H124034 0.543 4.393 19.305 -0.0261 -1.2227 -1.2178 23137TIP3 H224035 0.393 4.372 19.294 -0.4509 0.7521 0.2817 23138TIP3 OH224036 9.969 2.376 2.854 0.0384 0.4582 0.0842 23138TIP3 H124037 10.005 2.435 2.788 -1.8531 1.0610 -0.4839 23138TIP3 H224038 9.906 2.322 2.806 -1.8241 1.3208 1.4326 23139TIP3 OH224039 0.950 6.485 20.787 -0.0830 0.6814 -0.7071 23139TIP3 H124040 1.001 6.566 20.796 -0.2497 0.7850 -0.6890 23139TIP3 H224041 0.938 6.454 20.877 1.8093 -0.5133 -0.8134 23140TIP3 OH224042 9.769 4.393 1.185 -0.3875 -0.3629 0.2476 23140TIP3 H124043 9.686 4.348 1.197 -0.1672 -0.4796 1.6092 23140TIP3 H224044 9.780 4.443 1.266 1.5382 -1.4858 0.7402 23141TIP3 OH224045 7.527 6.350 22.392 0.7355 -0.2162 -0.0365 23141TIP3 H124046 7.463 6.291 22.432 0.9599 -0.1993 0.3565 23141TIP3 H224047 7.486 6.379 22.311 -0.6409 1.3668 1.1415 23142TIP3 OH224048 0.111 3.119 20.009 -0.5194 0.2228 0.8020 23142TIP3 H124049 0.086 3.148 20.096 1.4657 1.8744 0.8784 23142TIP3 H224050 0.173 3.048 20.023 -0.6814 0.0609 0.7114 23143TIP3 OH224051 10.157 7.114 3.470 0.1724 0.2999 0.2961 23143TIP3 H124052 10.219 7.105 3.398 0.9064 2.1922 0.6518 23143TIP3 H224053 10.201 7.074 3.545 -0.7567 -2.0474 -0.3063 23144TIP3 OH224054 0.596 6.018 20.763 0.0778 -0.2450 0.0178 23144TIP3 H124055 0.623 5.931 20.732 -0.5873 -0.5459 0.2734 23144TIP3 H224056 0.512 6.034 20.721 0.3357 0.4148 -0.2643 23145TIP3 OH224057 3.490 8.094 4.366 0.2694 0.0360 -0.1526 23145TIP3 H124058 3.442 8.177 4.360 -0.8027 -0.5659 -0.2891 23145TIP3 H224059 3.524 8.092 4.455 -0.0698 0.4304 -0.0127 23146TIP3 OH224060 10.672 0.523 21.638 0.4648 -0.0553 0.0973 23146TIP3 H124061 10.679 0.581 21.562 -0.8467 1.4955 1.0898 23146TIP3 H224062 10.759 0.485 21.647 1.1391 1.1065 -1.1219 23147TIP3 OH224063 1.035 6.551 22.436 0.4135 0.0757 -0.1478 23147TIP3 H124064 1.092 6.628 22.441 0.2658 0.1918 -0.2604 23147TIP3 H224065 1.012 6.532 22.527 -1.2496 1.4256 -0.2520 23148TIP3 OH224066 9.971 8.784 0.774 0.1086 -0.3428 0.7743 23148TIP3 H124067 9.925 8.781 0.858 -0.1192 -0.4563 0.6453 23148TIP3 H224068 10.047 8.727 0.786 -0.3870 -1.0332 0.6215 23149TIP3 OH224069 2.607 4.024 20.470 -0.1948 0.2255 0.1427 23149TIP3 H124070 2.682 3.985 20.426 0.0362 1.0657 -0.2354 23149TIP3 H224071 2.545 3.952 20.482 0.2245 -0.2530 -0.5259 23150TIP3 OH224072 3.747 5.957 1.360 -0.5839 -0.1109 -1.0411 23150TIP3 H124073 3.818 5.971 1.298 -0.6627 -1.1904 -1.4052 23150TIP3 H224074 3.685 6.027 1.343 0.7400 1.3565 -0.1650 23151TIP3 OH224075 5.160 4.108 2.433 -0.2531 -0.2084 0.1334 23151TIP3 H124076 5.096 4.111 2.504 -1.4632 1.0189 -0.9482 23151TIP3 H224077 5.117 4.152 2.359 1.4483 -0.2632 -0.9665 23152TIP3 OH224078 3.376 5.663 2.954 0.2844 -0.5208 0.5305 23152TIP3 H124079 3.323 5.647 3.032 -1.6050 -2.3583 -1.0168 23152TIP3 H224080 3.330 5.734 2.908 1.2891 0.4330 0.9606 23153TIP3 OH224081 3.496 5.121 1.288 -0.4688 -0.7589 0.6861 23153TIP3 H124082 3.561 5.051 1.291 1.6488 1.1087 0.8273 23153TIP3 H224083 3.447 5.111 1.370 -0.7657 -2.5161 0.3390 23154TIP3 OH224084 3.335 1.232 21.559 -0.0090 0.4683 -0.0713 23154TIP3 H124085 3.290 1.147 21.568 1.6342 -0.3776 0.6324 23154TIP3 H224086 3.289 1.276 21.488 -0.7479 -1.1342 -0.6422 23155TIP3 OH224087 3.443 9.270 0.238 -0.0206 0.0296 0.3682 23155TIP3 H124088 3.462 9.287 0.330 0.7094 -2.8683 0.8352 23155TIP3 H224089 3.349 9.281 0.230 -0.4525 -1.9035 2.0587 23156TIP3 OH224090 9.857 0.356 22.303 0.3651 -0.0440 0.0241 23156TIP3 H124091 9.853 0.394 22.215 -1.2537 -1.6227 -0.6597 23156TIP3 H224092 9.774 0.309 22.312 0.5037 0.0569 2.4082 23157TIP3 OH224093 5.268 7.647 0.886 -0.3221 0.3997 -0.3233 23157TIP3 H124094 5.200 7.634 0.952 1.0284 0.8754 1.2009 23157TIP3 H224095 5.315 7.563 0.883 -0.6738 0.2132 -1.0736 23158TIP3 OH224096 6.523 6.643 2.604 0.4345 -0.1339 -0.2533 23158TIP3 H124097 6.562 6.701 2.539 -0.7677 0.3352 -0.5874 23158TIP3 H224098 6.442 6.687 2.630 1.0560 -0.1388 1.8581 23159TIP3 OH224099 2.145 9.088 20.685 0.5263 -0.0957 0.5036 23159TIP3 H124100 2.198 9.027 20.633 -0.7597 -0.6457 -0.1999 23159TIP3 H224101 2.195 9.099 20.766 1.3514 -1.1874 0.1732 23160TIP3 OH224102 0.703 7.746 0.375 -0.2177 -0.3157 -0.1644 23160TIP3 H124103 0.654 7.774 0.453 -3.5055 -0.1543 -2.1314 23160TIP3 H224104 0.736 7.659 0.398 -2.1444 -0.7919 1.0234 23161TIP3 OH224105 10.607 9.064 19.476 0.1878 0.3687 -0.4405 23161TIP3 H124106 10.688 9.092 19.434 0.0485 1.5207 0.0352 23161TIP3 H224107 10.636 9.016 19.554 0.4323 -1.2306 -1.4690 23162TIP3 OH224108 5.932 9.924 19.222 -0.0266 -0.2568 0.0704 23162TIP3 H124109 6.024 9.900 19.221 0.0536 -0.0005 -1.3259 23162TIP3 H224110 5.907 9.924 19.315 1.4502 0.0025 0.4871 23163TIP3 OH224111 1.722 6.666 21.773 0.2639 0.8647 -0.2373 23163TIP3 H124112 1.795 6.628 21.724 0.1780 1.0166 -0.4826 23163TIP3 H224113 1.645 6.621 21.738 0.2659 0.4935 0.2261 23164TIP3 OH224114 7.051 11.099 2.353 -0.2123 0.3737 0.8246 23164TIP3 H124115 7.143 11.078 2.338 0.0440 2.2529 -0.6510 23164TIP3 H224116 7.003 11.032 2.304 0.2631 -1.4225 2.6844 23165TIP3 OH224117 3.904 8.443 22.140 0.3604 -0.1905 -0.2167 23165TIP3 H124118 3.993 8.411 22.153 0.6766 -0.5733 -2.6882 23165TIP3 H224119 3.866 8.382 22.077 -1.4197 0.3755 0.2568 23166TIP3 OH224120 3.531 5.389 21.718 0.5070 0.0837 -0.3901 23166TIP3 H124121 3.572 5.443 21.651 2.5310 -0.2078 0.5406 23166TIP3 H224122 3.478 5.450 21.770 -1.7637 0.1968 -2.6147 23167TIP3 OH224123 2.873 8.496 3.123 -0.1268 -0.0921 -0.2322 23167TIP3 H124124 2.817 8.570 3.100 -0.7749 0.0414 1.6345 23167TIP3 H224125 2.939 8.533 3.181 0.5673 -0.6770 -0.6342 23168TIP3 OH224126 3.347 8.106 2.341 -0.2697 0.0336 -0.0322 23168TIP3 H124127 3.289 8.176 2.312 -0.2487 -0.1084 -0.4193 23168TIP3 H224128 3.391 8.076 2.261 1.3812 1.0857 0.4299 23169TIP3 OH224129 6.855 4.419 20.296 0.5293 -0.2792 -0.0226 23169TIP3 H124130 6.896 4.396 20.380 0.5489 -0.5534 -0.1043 23169TIP3 H224131 6.783 4.356 20.288 -0.1767 0.4703 0.3255 23170TIP3 OH224132 2.206 8.526 20.332 -0.0536 0.2745 0.2567 23170TIP3 H124133 2.265 8.454 20.353 -1.5713 -0.7830 1.0689 23170TIP3 H224134 2.144 8.489 20.269 -0.5056 1.0324 0.2322 23171TIP3 OH224135 9.302 10.030 2.408 -0.5688 0.4291 0.1209 23171TIP3 H124136 9.244 9.954 2.406 0.1770 -0.2135 1.6164 23171TIP3 H224137 9.273 10.080 2.485 -0.4649 1.1922 -0.3243 23172TIP3 OH224138 7.181 7.399 0.113 -0.6676 -0.0091 0.3348 23172TIP3 H124139 7.109 7.385 0.051 0.0985 0.5074 -0.7032 23172TIP3 H224140 7.162 7.339 0.185 -0.4286 -2.3991 -1.4262 23173TIP3 OH224141 10.371 3.956 3.413 0.0301 -0.2756 0.1380 23173TIP3 H124142 10.294 3.911 3.376 -0.5818 1.1914 -0.4548 23173TIP3 H224143 10.403 3.897 3.481 -0.6939 -1.6286 -0.6610 23174TIP3 OH224144 10.528 5.507 0.091 0.0102 -0.3940 -0.1478 23174TIP3 H124145 10.557 5.521 0.181 -2.1464 0.3759 0.5090 23174TIP3 H224146 10.508 5.413 0.087 -0.5639 -0.3107 0.4407 23175TIP3 OH224147 1.075 7.586 2.967 0.6386 -0.1429 0.1476 23175TIP3 H124148 1.088 7.642 3.043 -0.1762 0.5454 -0.2065 23175TIP3 H224149 1.143 7.614 2.905 -0.1973 0.9672 -0.3032 23176TIP3 OH224150 11.223 9.331 3.798 0.7745 0.0660 -0.5783 23176TIP3 H124151 11.195 9.265 3.735 0.8154 0.0948 -0.6277 23176TIP3 H224152 11.226 9.285 3.882 -0.9852 0.4490 -0.2769 23177TIP3 OH224153 10.223 4.530 21.416 -0.2830 0.2826 0.3515 23177TIP3 H124154 10.179 4.594 21.361 1.5681 -0.3394 -2.0423 23177TIP3 H224155 10.178 4.447 21.397 0.3373 0.0735 -0.2737 23178TIP3 OH224156 0.961 9.661 1.948 -0.1210 0.1003 0.3464 23178TIP3 H124157 1.052 9.629 1.949 0.5255 1.7697 -0.6060 23178TIP3 H224158 0.909 9.583 1.929 1.1605 -0.8101 0.4084 23179TIP3 OH224159 9.641 9.683 2.827 -0.1923 -0.1491 0.2034 23179TIP3 H124160 9.666 9.714 2.914 0.0803 -0.4765 0.2431 23179TIP3 H224161 9.711 9.623 2.802 0.8552 1.5715 -1.1702 23180TIP3 OH224162 3.286 5.626 0.135 -0.0691 0.1265 0.4708 23180TIP3 H124163 3.245 5.570 0.069 -2.4952 2.7269 -0.4178 23180TIP3 H224164 3.348 5.680 0.085 0.7857 -0.3445 0.9903 23181TIP3 OH224165 1.959 9.067 20.450 0.2424 0.0055 -0.1366 23181TIP3 H124166 1.927 9.139 20.504 1.3765 0.5627 -0.1897 23181TIP3 H224167 2.045 9.046 20.485 -0.2201 -1.6068 0.1282 23182TIP3 OH224168 7.838 10.653 1.179 0.6132 0.1366 -0.3122 23182TIP3 H124169 7.792 10.703 1.112 1.5831 -0.8117 -1.7393 23182TIP3 H224170 7.812 10.562 1.163 1.0228 -0.1242 0.4726 23183TIP3 OH224171 10.875 3.653 19.538 -0.2181 0.5232 0.1987 23183TIP3 H124172 10.930 3.665 19.615 -1.4177 1.4854 0.9450 23183TIP3 H224173 10.889 3.731 19.485 -0.1680 0.3391 -0.0654 23184TIP3 OH224174 6.099 1.855 2.303 0.2644 -0.6096 -0.7133 23184TIP3 H124175 6.155 1.811 2.239 1.0015 -1.2796 0.3556 23184TIP3 H224176 6.155 1.865 2.380 -1.1596 -1.5623 0.4942 23185TIP3 OH224177 6.510 0.195 2.191 0.1866 -0.4814 0.1754 23185TIP3 H124178 6.470 0.108 2.198 0.0806 -0.3774 0.9215 23185TIP3 H224179 6.573 0.199 2.263 0.2566 0.0273 0.0924 23186TIP3 OH224180 8.898 7.855 0.488 -0.0265 0.1916 -0.6625 23186TIP3 H124181 8.893 7.942 0.528 2.3923 0.4404 -0.7643 23186TIP3 H224182 8.832 7.856 0.419 -0.6863 1.5982 -0.0444 23187TIP3 OH224183 6.911 3.444 20.168 0.3363 -0.4080 0.0130 23187TIP3 H124184 6.874 3.418 20.084 0.6019 -1.7762 0.2957 23187TIP3 H224185 6.848 3.413 20.233 0.0126 0.8464 0.3388 23188TIP3 OH224186 0.495 11.025 21.309 0.2152 0.6449 0.0903 23188TIP3 H124187 0.499 11.116 21.281 2.6437 0.3661 -0.7334 23188TIP3 H224188 0.408 10.995 21.283 -0.7169 2.7533 0.5900 23189TIP3 OH224189 0.121 3.498 22.457 0.5452 0.4325 -0.0064 23189TIP3 H124190 0.209 3.498 22.420 1.5393 -0.9265 2.1242 23189TIP3 H224191 0.079 3.421 22.420 1.8641 -1.4841 2.1758 23190TIP3 OH224192 1.934 0.622 0.854 -0.4437 0.5545 0.0566 23190TIP3 H124193 1.983 0.557 0.804 -0.2858 0.2945 0.5421 23190TIP3 H224194 1.972 0.619 0.942 -2.4190 -0.8579 0.9336 23191TIP3 OH224195 9.936 11.074 0.071 -0.1338 -0.2633 -0.4304 23191TIP3 H124196 9.866 11.127 0.110 -0.9260 -0.5608 -1.3917 23191TIP3 H224197 9.916 10.984 0.098 0.4916 -0.2371 0.1553 23192TIP3 OH224198 4.831 10.343 18.849 0.2697 0.3333 0.6773 23192TIP3 H124199 4.894 10.333 18.777 -0.5444 0.1919 -0.0398 23192TIP3 H224200 4.764 10.402 18.814 -0.9454 -0.9414 0.7374 23193TIP3 OH224201 8.337 7.842 0.369 0.0295 -0.1430 0.0285 23193TIP3 H124202 8.295 7.796 0.296 -0.1627 -2.7576 1.6518 23193TIP3 H224203 8.431 7.832 0.353 0.0559 1.4149 -1.0419 23194TIP3 OH224204 5.957 7.156 1.065 -0.6643 -0.2273 -0.2808 23194TIP3 H124205 5.925 7.148 1.155 -2.4184 1.8421 -0.6510 23194TIP3 H224206 5.911 7.087 1.017 -1.5579 0.1672 -0.0159 23195TIP3 OH224207 4.640 0.708 19.259 -0.1912 0.0918 0.5649 23195TIP3 H124208 4.678 0.622 19.277 1.5870 0.9890 1.4051 23195TIP3 H224209 4.580 0.724 19.332 -0.5539 -0.4391 0.3899 23196TIP3 OH224210 5.453 6.651 2.951 -0.1687 -0.5524 0.6445 23196TIP3 H124211 5.505 6.724 2.984 -0.2158 0.9688 -2.3173 23196TIP3 H224212 5.373 6.691 2.917 -1.9072 -2.4822 2.2081 23197TIP3 OH224213 4.122 6.791 4.472 0.0989 -0.0879 0.3166 23197TIP3 H124214 4.146 6.720 4.531 1.2685 -0.0859 -0.1385 23197TIP3 H224215 4.027 6.798 4.481 0.1529 -0.6641 1.5333 23198TIP3 OH224216 3.250 6.348 20.775 0.1479 -0.0835 0.2195 23198TIP3 H124217 3.254 6.410 20.702 0.7799 0.0218 0.3393 23198TIP3 H224218 3.160 6.353 20.806 0.0680 0.4130 -0.0872 23199TIP3 OH224219 9.827 3.299 3.593 0.4390 -0.1303 -0.2566 23199TIP3 H124220 9.870 3.274 3.675 -1.6867 -0.7609 0.7330 23199TIP3 H224221 9.788 3.385 3.611 2.7030 1.3184 -1.7402 23200TIP3 OH224222 0.417 8.359 -0.004 0.0197 0.0639 0.4704 23200TIP3 H124223 0.335 8.374 0.044 -1.2931 0.1709 -1.6493 23200TIP3 H224224 0.459 8.287 0.042 -1.6059 -0.4504 1.2397 23201TIP3 OH224225 2.306 4.304 18.098 -0.2813 0.4514 -0.0241 23201TIP3 H124226 2.338 4.360 18.169 -0.0493 -0.8011 0.9050 23201TIP3 H224227 2.374 4.307 18.032 0.0736 0.6894 0.3483 23202TIP3 OH224228 11.102 1.041 0.725 -0.6705 0.4226 0.4350 23202TIP3 H124229 11.119 1.130 0.756 -1.7547 1.1291 -0.8908 23202TIP3 H224230 11.165 1.027 0.655 0.8857 -0.6755 1.9714 23203TIP3 OH224231 7.606 0.260 0.715 -0.2134 -0.1520 -0.2865 23203TIP3 H124232 7.669 0.291 0.779 0.6516 0.4566 -1.4059 23203TIP3 H224233 7.548 0.335 0.700 0.1206 -0.0048 -0.8587 23204TIP3 OH224234 3.658 5.954 20.984 -0.0673 0.0253 0.1181 23204TIP3 H124235 3.737 5.952 21.039 -0.9282 -0.4668 1.3905 23204TIP3 H224236 3.611 6.032 21.013 -0.8193 -0.5660 0.5053 23205TIP3 OH224237 7.982 5.607 1.057 0.1464 -0.4703 -0.0929 23205TIP3 H124238 8.043 5.677 1.034 0.5034 -1.0121 -0.8131 23205TIP3 H224239 7.896 5.640 1.029 0.3972 -0.5735 -0.9905 23206TIP3 OH224240 2.441 0.429 0.396 0.3655 -0.3405 -0.0957 23206TIP3 H124241 2.487 0.508 0.367 1.7006 -0.9523 0.2914 23206TIP3 H224242 2.474 0.413 0.484 0.8236 -1.8644 -0.5145 23207TIP3 OH224243 3.592 9.236 2.064 -0.0300 0.1077 0.0717 23207TIP3 H124244 3.569 9.148 2.094 1.2666 0.3157 1.8239 23207TIP3 H224245 3.687 9.235 2.059 -0.0637 1.0362 -1.2039 23208TIP3 OH224246 10.719 7.769 3.923 0.3532 -0.2022 -0.1244 23208TIP3 H124247 10.805 7.802 3.896 0.0434 -0.8174 -1.9668 23208TIP3 H224248 10.657 7.826 3.878 -0.1827 -1.7169 -1.3916 23209TIP3 OH224249 10.363 3.530 3.388 0.9485 0.0807 -0.4576 23209TIP3 H124250 10.353 3.618 3.424 3.7957 0.5211 -0.4947 23209TIP3 H224251 10.447 3.533 3.341 1.3708 -2.7745 -0.0382 23210TIP3 OH224252 1.057 6.209 2.380 0.3403 -0.3352 0.2174 23210TIP3 H124253 1.057 6.179 2.289 0.3339 1.1131 -0.2856 23210TIP3 H224254 1.042 6.129 2.432 -0.7703 -1.0182 -1.0908 23211TIP3 OH224255 8.683 3.604 19.709 -0.7012 0.0410 -0.1229 23211TIP3 H124256 8.652 3.681 19.756 1.8375 0.6716 0.7045 23211TIP3 H224257 8.622 3.593 19.637 -0.4559 3.6277 -1.0411 23212TIP3 OH224258 5.549 9.354 21.124 -0.4140 0.2956 -0.0342 23212TIP3 H124259 5.499 9.433 21.101 1.8243 1.6855 -0.3944 23212TIP3 H224260 5.553 9.304 21.043 1.1955 1.6104 -0.8180 23213TIP3 OH224261 5.707 10.902 22.415 0.1863 0.4539 -0.4668 23213TIP3 H124262 5.646 10.838 22.452 -0.2669 0.7048 -0.7659 23213TIP3 H224263 5.790 10.856 22.410 0.2264 0.3542 0.7100 23214TIP3 OH224264 0.412 1.377 19.835 0.2018 -0.6494 0.2325 23214TIP3 H124265 0.366 1.296 19.857 0.1375 -0.6804 -0.0177 23214TIP3 H224266 0.489 1.376 19.891 -0.3020 -0.4082 0.9422 23215TIP3 OH224267 7.239 8.397 3.294 0.2901 -0.2208 0.1761 23215TIP3 H124268 7.174 8.328 3.280 0.9457 -0.8934 0.4166 23215TIP3 H224269 7.249 8.438 3.209 0.1600 -0.6546 -0.0523 23216TIP3 OH224270 1.065 4.427 1.873 -0.1400 -0.2610 -0.6851 23216TIP3 H124271 1.038 4.487 1.803 -0.9319 0.6354 0.3625 23216TIP3 H224272 0.984 4.389 1.906 0.3207 -1.6504 -1.0655 23217TIP3 OH224273 2.452 1.352 21.256 -0.2223 -0.3499 0.1050 23217TIP3 H124274 2.401 1.313 21.185 -0.0423 -0.9913 0.3156 23217TIP3 H224275 2.395 1.344 21.333 0.6113 -2.1498 0.5988 23218TIP3 OH224276 0.251 6.680 21.876 -0.2833 0.0864 0.4047 23218TIP3 H124277 0.248 6.671 21.780 -0.9055 -0.9672 0.5034 23218TIP3 H224278 0.167 6.720 21.899 0.2016 1.0877 0.4468 23219TIP3 OH224279 3.941 0.921 22.296 0.5649 0.1007 -0.3298 23219TIP3 H124280 4.008 0.884 22.239 -0.3795 -0.8823 -0.8360 23219TIP3 H224281 3.873 0.855 22.300 -0.3877 1.0714 0.1742 23220TIP3 OH224282 4.310 8.768 0.322 -0.3270 0.2530 0.0870 23220TIP3 H124283 4.219 8.791 0.303 -0.3439 -1.2383 -1.9716 23220TIP3 H224284 4.360 8.847 0.299 -0.9281 0.4697 -0.4992 23221TIP3 OH224285 11.296 5.207 21.776 0.3508 0.0404 0.1328 23221TIP3 H124286 11.243 5.279 21.809 0.0565 0.0223 -0.3002 23221TIP3 H224287 11.288 5.212 21.681 0.7826 -0.2199 0.0805 23222TIP3 OH224288 7.953 6.268 19.726 0.8318 0.1838 -0.2877 23222TIP3 H124289 7.991 6.233 19.806 0.0340 0.4018 0.2002 23222TIP3 H224290 7.900 6.197 19.691 1.3548 0.0137 -0.7534 23223TIP3 OH224291 2.105 9.361 22.065 0.2034 -0.1411 0.1098 23223TIP3 H124292 2.125 9.297 22.133 -0.2320 -0.9489 -0.5086 23223TIP3 H224293 2.015 9.389 22.084 0.0989 -0.3310 -0.1062 23224TIP3 OH224294 11.199 7.260 19.311 -0.0234 0.2750 0.7390 23224TIP3 H124295 11.222 7.310 19.389 -1.2377 0.3163 1.0844 23224TIP3 H224296 11.107 7.281 19.295 -0.2008 -0.8700 0.1591 23225TIP3 OH224297 8.540 7.392 22.353 0.6740 -0.1797 0.1241 23225TIP3 H124298 8.543 7.393 22.257 -0.0027 -0.3126 0.0956 23225TIP3 H224299 8.625 7.357 22.379 1.7581 1.9028 -0.3556 23226TIP3 OH224300 3.985 7.494 20.718 -0.3439 0.8844 0.3154 23226TIP3 H124301 3.994 7.400 20.737 -0.3960 0.8324 0.0848 23226TIP3 H224302 3.958 7.533 20.801 0.6773 0.8414 0.6868 23227TIP3 OH224303 5.441 7.171 20.675 0.1962 0.2778 0.8010 23227TIP3 H124304 5.464 7.221 20.753 2.7988 -0.3161 0.5230 23227TIP3 H224305 5.495 7.209 20.605 1.3874 -2.0486 0.3357 23228TIP3 OH224306 9.918 6.889 0.776 -0.4011 0.0425 0.4154 23228TIP3 H124307 9.850 6.923 0.718 0.3831 0.4641 -0.2798 23228TIP3 H224308 9.958 6.967 0.814 -0.3364 -0.2034 0.8525 23229TIP3 OH224309 8.309 3.543 3.230 -0.3936 -0.1734 -0.2585 23229TIP3 H124310 8.397 3.505 3.222 -0.4584 -0.3327 -0.2038 23229TIP3 H224311 8.257 3.476 3.274 -1.2289 -1.1814 -2.5864 23230TIP3 OH224312 3.807 8.753 3.657 0.0979 0.1512 0.2296 23230TIP3 H124313 3.808 8.657 3.650 1.7229 0.0850 0.9491 23230TIP3 H224314 3.819 8.770 3.750 -0.7701 1.0758 0.1859 23231TIP3 OH224315 10.961 10.238 1.974 0.5622 0.0969 0.0652 23231TIP3 H124316 10.923 10.264 2.058 -0.8360 0.1402 -0.5468 23231TIP3 H224317 10.922 10.153 1.955 -2.7053 1.9015 -2.5287 23232TIP3 OH224318 7.845 8.444 0.898 -0.1377 -0.3342 -0.5044 23232TIP3 H124319 7.773 8.415 0.954 -0.4530 1.8763 0.3208 23232TIP3 H224320 7.806 8.453 0.811 -0.8256 0.5921 -0.1185 23233TIP3 OH224321 9.788 8.434 3.699 0.5221 -0.0311 -0.0881 23233TIP3 H124322 9.884 8.443 3.696 0.5393 -0.4033 -0.6920 23233TIP3 H224323 9.773 8.341 3.715 0.2541 -0.0030 -0.1739 23234TIP3 OH224324 4.463 4.711 2.575 -0.4636 -0.4235 0.3577 23234TIP3 H124325 4.545 4.729 2.529 -0.7316 1.4913 0.5503 23234TIP3 H224326 4.397 4.709 2.507 -0.3673 -1.4018 0.2702 23235TIP3 OH224327 7.964 6.722 0.793 -0.1797 0.6264 -0.1134 23235TIP3 H124328 7.976 6.812 0.821 -1.3470 1.0783 -0.9807 23235TIP3 H224329 8.032 6.708 0.727 0.1199 0.8041 0.1559 23236TIP3 OH224330 10.881 2.843 22.232 -0.4556 -0.0222 0.2181 23236TIP3 H124331 10.873 2.855 22.327 0.4422 0.3457 0.2528 23236TIP3 H224332 10.850 2.925 22.194 -3.9373 -1.2636 0.0127 23237TIP3 OH224333 0.448 5.842 0.818 -0.3061 0.0045 -0.1908 23237TIP3 H124334 0.514 5.796 0.870 -0.9004 -1.4930 -0.6872 23237TIP3 H224335 0.498 5.890 0.752 0.3054 -1.3942 -0.7776 23238TIP3 OH224336 1.604 2.850 1.464 -0.3793 -0.4951 -0.1969 23238TIP3 H124337 1.570 2.835 1.376 0.5782 0.6966 -0.7866 23238TIP3 H224338 1.636 2.764 1.491 0.0696 -0.7046 -1.3363 23239TIP3 OH224339 2.555 4.190 20.911 -0.0638 0.3055 0.0907 23239TIP3 H124340 2.594 4.224 20.991 0.0784 0.1021 0.1068 23239TIP3 H224341 2.461 4.200 20.924 -0.1710 -1.5780 1.1217 23240TIP3 OH224342 10.288 1.073 20.135 -0.8187 0.4507 0.1217 23240TIP3 H124343 10.305 1.001 20.196 0.3938 1.8538 1.5199 23240TIP3 H224344 10.314 1.039 20.050 -0.2074 -0.7538 0.7663 23241TIP3 OH224345 5.567 10.867 19.478 0.0487 0.3894 0.2006 23241TIP3 H124346 5.529 10.808 19.412 -0.0030 1.1323 -0.4604 23241TIP3 H224347 5.616 10.810 19.536 0.4274 -0.2564 -0.7207 23242TIP3 OH224348 3.786 8.987 1.538 -0.1116 0.1817 -0.0893 23242TIP3 H124349 3.718 8.987 1.470 1.9771 -1.0246 -2.3517 23242TIP3 H224350 3.774 8.905 1.584 -0.0468 -0.1464 -0.6490 23243TIP3 OH224351 10.759 6.771 0.468 -0.2404 0.3482 -0.4509 23243TIP3 H124352 10.827 6.704 0.467 -1.1809 -0.6396 -0.3390 23243TIP3 H224353 10.796 6.844 0.420 1.6552 0.6039 1.2983 23244TIP3 OH224354 3.293 0.351 1.699 0.0870 0.4164 -0.2205 23244TIP3 H124355 3.285 0.445 1.714 -0.6246 0.1574 1.1148 23244TIP3 H224356 3.346 0.345 1.619 1.0757 1.9267 0.2671 23245TIP3 OH224357 9.002 4.470 3.054 -0.2740 0.2632 0.1520 23245TIP3 H124358 8.945 4.546 3.050 -0.3531 0.4943 3.2814 23245TIP3 H224359 9.088 4.506 3.075 0.1527 -0.3689 -0.4758 23246TIP3 OH224360 10.872 1.122 20.502 -0.0693 -0.1799 0.2645 23246TIP3 H124361 10.812 1.177 20.552 -1.4037 0.0621 -1.4953 23246TIP3 H224362 10.958 1.161 20.516 -0.7779 1.4512 0.2828 23247TIP3 OH224363 1.640 5.557 20.748 -0.0588 -0.0362 -0.2479 23247TIP3 H124364 1.595 5.548 20.832 1.6102 -0.2409 0.6565 23247TIP3 H224365 1.569 5.557 20.683 -1.4676 1.0828 1.1953 23248TIP3 OH224366 10.534 2.139 22.393 0.2171 -0.2228 0.2381 23248TIP3 H124367 10.455 2.095 22.426 0.1811 -1.1017 -0.9493 23248TIP3 H224368 10.603 2.112 22.453 -0.3405 0.4377 1.2096 23249TIP3 OH224369 0.501 7.290 20.829 0.4601 0.6045 0.2716 23249TIP3 H124370 0.418 7.274 20.873 -0.2932 0.2883 -1.1901 23249TIP3 H224371 0.540 7.203 20.819 0.9185 0.7377 0.8242 23250TIP3 OH224372 10.333 3.289 21.890 0.0434 0.1984 -0.4196 23250TIP3 H124373 10.330 3.354 21.820 1.8664 0.0955 -0.6357 23250TIP3 H224374 10.306 3.337 21.969 -0.2228 0.7817 -0.8615 23251TIP3 OH224375 3.731 7.291 0.531 -0.6397 0.5718 0.1050 23251TIP3 H124376 3.818 7.300 0.570 -0.9099 1.2540 0.5623 23251TIP3 H224377 3.747 7.252 0.446 0.1401 0.8772 0.1055 23252TIP3 OH224378 9.049 4.833 20.560 0.1182 0.2974 0.1859 23252TIP3 H124379 9.117 4.796 20.504 -0.1598 -1.2557 0.8192 23252TIP3 H224380 9.064 4.794 20.646 0.0219 1.9989 1.0160 23253TIP3 OH224381 2.219 4.415 19.196 0.1091 -0.1318 0.1871 23253TIP3 H124382 2.164 4.349 19.239 -0.6147 0.6278 0.4583 23253TIP3 H224383 2.172 4.435 19.115 1.8819 -2.1649 -1.4492 23254TIP3 OH224384 11.322 7.209 20.398 -0.2394 0.4738 0.2251 23254TIP3 H124385 11.320 7.144 20.469 -1.4211 0.4391 0.1715 23254TIP3 H224386 11.268 7.171 20.329 0.3659 0.8084 -0.4451 23255TIP3 OH224387 8.476 11.572 3.867 -0.0124 0.3088 0.3739 23255TIP3 H124388 8.483 11.514 3.790 1.0158 0.9678 -0.0465 23255TIP3 H224389 8.396 11.542 3.912 -0.0580 -0.7691 -0.3778 23256TIP3 OH224390 11.144 11.002 3.563 -0.2057 -0.3606 0.6048 23256TIP3 H124391 11.209 10.990 3.633 1.1952 2.7019 -0.0328 23256TIP3 H224392 11.191 11.048 3.494 -1.8715 -2.2345 -1.9591 23257TIP3 OH224393 6.785 6.448 22.338 -0.5912 -0.5901 0.5993 23257TIP3 H124394 6.824 6.362 22.321 -0.1205 -0.4162 0.7636 23257TIP3 H224395 6.816 6.502 22.265 -0.3438 -0.3970 0.8429 23258TIP3 OH224396 9.889 6.569 2.212 0.0744 -0.0249 -0.1839 23258TIP3 H124397 9.955 6.524 2.265 0.0282 1.3267 1.1047 23258TIP3 H224398 9.815 6.508 2.210 0.0340 -0.0784 1.4489 23259TIP3 OH224399 3.272 9.712 2.540 0.1938 -0.1253 -0.1053 23259TIP3 H124400 3.211 9.732 2.611 -0.0588 2.4827 -0.9494 23259TIP3 H224401 3.229 9.643 2.490 -2.0554 1.5026 -0.5619 23260TIP3 OH224402 6.108 8.773 3.403 0.1532 0.1663 -0.0412 23260TIP3 H124403 6.018 8.767 3.371 0.5265 0.8430 -1.3165 23260TIP3 H224404 6.131 8.684 3.429 -1.7461 0.3986 2.9305 23261TIP3 OH224405 7.702 2.335 2.851 -0.1572 -0.2133 -0.0221 23261TIP3 H124406 7.610 2.347 2.826 -0.3755 -1.6613 0.0033 23261TIP3 H224407 7.733 2.263 2.795 0.1644 -1.5637 1.7960 23262TIP3 OH224408 5.344 2.695 19.209 0.3111 -0.2035 -0.5658 23262TIP3 H124409 5.437 2.691 19.188 0.3110 -0.0246 -0.6020 23262TIP3 H224410 5.310 2.609 19.183 1.0947 -1.6091 2.5985 23263TIP3 OH224411 1.145 5.397 0.965 -0.1070 0.2860 -0.0040 23263TIP3 H124412 1.129 5.381 0.872 -0.7911 -0.6531 0.2697 23263TIP3 H224413 1.168 5.312 1.001 0.1202 0.6365 0.7044 23264TIP3 OH224414 10.979 11.031 19.762 -0.0512 -0.6036 0.5344 23264TIP3 H124415 10.966 11.058 19.671 -0.0027 -2.7329 -0.1723 23264TIP3 H224416 10.906 11.071 19.810 -0.9442 -0.6670 -0.7253 23265TIP3 OH224417 9.997 7.787 19.242 -0.1702 0.0609 0.1880 23265TIP3 H124418 10.024 7.827 19.325 -1.7360 0.0715 0.7194 23265TIP3 H224419 9.906 7.762 19.256 -0.0050 -1.3373 -1.0223 23266TIP3 OH224420 3.234 2.313 2.951 0.3118 0.0483 0.5261 23266TIP3 H124421 3.227 2.222 2.920 0.2602 0.1136 0.3463 23266TIP3 H224422 3.248 2.364 2.872 -1.1604 0.3700 0.4373 23267TIP3 OH224423 2.830 8.582 2.048 -0.3012 -0.2267 0.4634 23267TIP3 H124424 2.735 8.568 2.058 -0.5749 1.6642 0.8287 23267TIP3 H224425 2.844 8.671 2.080 1.7709 -0.8147 1.3180 23268TIP3 OH224426 9.454 4.761 0.296 0.1951 -0.0450 0.4723 23268TIP3 H124427 9.528 4.719 0.339 0.9725 -0.7749 -1.4322 23268TIP3 H224428 9.493 4.813 0.226 -1.0504 0.1381 -0.1195 23269TIP3 OH224429 0.542 7.376 1.825 0.8584 0.1410 0.2926 23269TIP3 H124430 0.449 7.394 1.811 0.9368 -0.6308 -1.5303 23269TIP3 H224431 0.583 7.462 1.818 0.3902 0.3473 -0.0560 23270TIP3 OH224432 11.058 10.118 3.179 -0.0773 0.6228 -0.0760 23270TIP3 H124433 11.104 10.200 3.195 -0.7869 0.8092 1.0630 23270TIP3 H224434 11.090 10.059 3.247 -0.5288 0.3367 -0.1122 23271TIP3 OH224435 5.689 9.368 0.424 -0.9013 0.1510 0.4131 23271TIP3 H124436 5.678 9.425 0.348 -0.9050 0.0640 0.3494 23271TIP3 H224437 5.641 9.288 0.403 -0.9076 0.1284 0.5083 23272TIP3 OH224438 9.560 0.639 20.678 0.5414 -0.0822 0.4328 23272TIP3 H124439 9.550 0.717 20.624 -1.1579 0.0339 0.8314 23272TIP3 H224440 9.470 0.611 20.696 1.0997 -2.0742 0.4089 23273TIP3 OH224441 4.490 5.600 20.862 -0.6093 0.5908 1.2135 23273TIP3 H124442 4.564 5.657 20.840 1.0837 -0.7661 3.0358 23273TIP3 H224443 4.506 5.520 20.811 -1.6719 0.8182 0.4916 23274TIP3 OH224444 3.179 5.805 1.559 -0.2815 0.3006 -0.3708 23274TIP3 H124445 3.253 5.762 1.515 -0.9598 -2.2644 0.8015 23274TIP3 H224446 3.212 5.824 1.646 -0.3985 1.0124 -0.4800 23275TIP3 OH224447 6.554 4.602 0.424 0.2096 -0.1382 -0.0133 23275TIP3 H124448 6.490 4.670 0.445 -0.9849 -0.6502 -1.8027 23275TIP3 H224449 6.568 4.610 0.330 -1.5897 -3.6535 -0.7445 23276TIP3 OH224450 3.960 9.097 3.400 0.5451 -0.4376 -0.0381 23276TIP3 H124451 4.013 9.160 3.449 -2.4118 1.2167 1.2627 23276TIP3 H224452 3.947 9.025 3.462 -2.6844 1.3859 1.6841 23277TIP3 OH224453 0.284 9.015 20.647 0.3759 -0.2939 0.8380 23277TIP3 H124454 0.204 8.990 20.601 -0.6270 2.3898 0.9464 23277TIP3 H224455 0.262 9.004 20.740 0.7949 -1.3060 0.8240 23278TIP3 OH224456 1.860 7.248 1.533 -0.6881 -0.7446 0.3417 23278TIP3 H124457 1.914 7.326 1.527 -0.4638 -0.9007 0.3330 23278TIP3 H224458 1.887 7.206 1.615 -1.2038 -0.5170 0.6348 23279TIP3 OH224459 7.317 4.296 1.490 0.5437 0.1617 -0.1009 23279TIP3 H124460 7.356 4.264 1.408 -1.6242 1.7317 -1.8390 23279TIP3 H224461 7.370 4.254 1.558 1.9515 -1.8515 -2.2478 23280TIP3 OH224462 1.487 3.550 21.945 0.1147 0.5733 -0.1397 23280TIP3 H124463 1.577 3.528 21.968 0.4510 1.2718 -0.7078 23280TIP3 H224464 1.444 3.567 22.028 0.5521 0.3848 0.1282 23281TIP3 OH224465 6.277 1.934 2.526 -0.1800 -0.0135 0.7549 23281TIP3 H124466 6.244 1.983 2.601 -1.1891 2.4147 -1.0981 23281TIP3 H224467 6.345 1.991 2.489 -0.5470 -0.5593 -0.8265 23282TIP3 OH224468 8.080 5.908 1.118 -0.1298 -0.1794 -0.0896 23282TIP3 H124469 8.176 5.907 1.112 0.0209 -0.8229 1.6230 23282TIP3 H224470 8.062 5.968 1.191 -1.0256 -0.2072 -0.2833 23283TIP3 OH224471 8.170 4.464 2.420 -0.4506 0.2738 -0.0812 23283TIP3 H124472 8.160 4.529 2.350 -1.0759 0.2663 -0.0052 23283TIP3 H224473 8.094 4.407 2.410 -0.4500 0.1712 0.5038 23284TIP3 OH224474 2.992 1.712 0.795 0.2315 -0.2290 -0.9913 23284TIP3 H124475 2.972 1.626 0.758 -0.0370 -0.5552 -0.1189 23284TIP3 H224476 2.969 1.774 0.726 -0.8947 -0.7788 -1.1391 23285TIP3 OH224477 2.375 10.188 0.178 0.2264 -0.2731 -0.2879 23285TIP3 H124478 2.468 10.167 0.169 0.0788 -0.7059 -0.8352 23285TIP3 H224479 2.374 10.276 0.216 0.8643 -0.8471 1.1567 23286TIP3 OH224480 9.393 3.464 0.673 0.5898 -0.1743 -0.6416 23286TIP3 H124481 9.440 3.406 0.614 -0.7491 -1.2529 -0.7116 23286TIP3 H224482 9.361 3.535 0.617 -0.6260 -1.1628 -1.2467 23287TIP3 OH224483 8.956 1.430 3.566 0.4269 -0.4169 -0.0307 23287TIP3 H124484 8.984 1.521 3.578 0.3255 -0.4292 0.3102 23287TIP3 H224485 9.017 1.379 3.619 1.2314 -0.6659 -1.1570 23288TIP3 OH224486 8.233 9.682 1.917 -0.2293 0.5221 0.0327 23288TIP3 H124487 8.327 9.677 1.904 -0.1256 -1.4197 1.1428 23288TIP3 H224488 8.196 9.614 1.861 -0.7354 -0.2601 1.2642 23289TIP3 OH224489 9.604 0.675 3.055 0.2595 0.6502 -0.2888 23289TIP3 H124490 9.648 0.699 3.136 0.4547 -0.8169 0.0620 23289TIP3 H224491 9.674 0.666 2.991 0.4293 -0.8862 0.0733 23290TIP3 OH224492 3.170 0.679 3.837 -0.2801 0.1901 -0.0462 23290TIP3 H124493 3.098 0.728 3.798 -1.0637 -0.4458 0.5975 23290TIP3 H224494 3.246 0.703 3.783 -1.2054 -0.1689 -1.5734 23291TIP3 OH224495 4.317 8.752 19.091 0.1535 0.3566 -0.7176 23291TIP3 H124496 4.244 8.730 19.035 -0.6961 -0.8274 0.7939 23291TIP3 H224497 4.291 8.834 19.134 -0.0082 0.2819 -0.6730 23292TIP3 OH224498 9.791 9.804 2.263 0.2111 0.1460 0.3983 23292TIP3 H124499 9.774 9.710 2.271 0.7065 0.1563 1.9081 23292TIP3 H224500 9.796 9.835 2.354 2.0174 1.2780 -0.0392 23293TIP3 OH224501 2.478 11.493 3.561 -0.1916 0.0374 0.5105 23293TIP3 H124502 2.487 11.475 3.468 -0.4342 -1.5839 0.7702 23293TIP3 H224503 2.547 11.441 3.603 -1.0091 -0.4267 1.3256 23294TIP3 OH224504 1.150 2.108 2.410 0.2373 0.2201 0.2199 23294TIP3 H124505 1.080 2.158 2.367 -0.2506 -0.3132 0.3807 23294TIP3 H224506 1.190 2.169 2.471 -1.3736 -0.0085 1.5531 23295TIP3 OH224507 1.516 7.485 20.699 0.9747 -0.4834 0.0564 23295TIP3 H124508 1.534 7.535 20.779 -0.6893 1.9683 -0.9562 23295TIP3 H224509 1.452 7.419 20.726 1.7564 -0.8567 1.0639 23296TIP3 OH224510 5.747 1.320 21.763 -0.4103 0.3912 -0.6301 23296TIP3 H124511 5.804 1.291 21.692 0.9267 -0.8162 0.8655 23296TIP3 H224512 5.786 1.284 21.842 -2.1280 1.2624 0.6972 23297TIP3 OH224513 0.629 5.568 3.645 0.6262 0.7922 0.4977 23297TIP3 H124514 0.715 5.604 3.622 0.4700 -0.3938 -2.4280 23297TIP3 H224515 0.567 5.627 3.601 0.1309 -0.0992 -0.0218 23298TIP3 OH224516 0.479 9.515 19.299 0.5017 0.4297 -0.5008 23298TIP3 H124517 0.526 9.536 19.218 0.8749 1.3566 -0.0510 23298TIP3 H224518 0.393 9.555 19.288 0.2044 -0.2638 -0.8241 23299TIP3 OH224519 5.184 9.350 19.042 0.1602 0.4542 0.4690 23299TIP3 H124520 5.131 9.275 19.017 0.5884 0.4982 -0.6232 23299TIP3 H224521 5.229 9.376 18.962 -0.0582 1.9458 0.7931 23300TIP3 OH224522 10.705 4.246 1.941 0.3200 0.5063 -0.3360 23300TIP3 H124523 10.754 4.328 1.947 1.4163 -0.0445 -1.3022 23300TIP3 H224524 10.768 4.179 1.969 -0.3646 -0.0770 -0.1530 23301TIP3 OH224525 0.756 10.613 1.453 0.1047 -0.0067 0.4389 23301TIP3 H124526 0.845 10.592 1.426 0.7954 1.9444 1.0466 23301TIP3 H224527 0.761 10.622 1.548 -0.4704 1.2142 0.3790 23302TIP3 OH224528 8.169 1.341 19.804 -0.3352 -0.5109 -0.1361 23302TIP3 H124529 8.232 1.338 19.732 0.8684 -1.4613 0.8858 23302TIP3 H224530 8.217 1.384 19.875 0.2373 -3.5594 1.5293 23303TIP3 OH224531 11.571 6.880 20.933 0.0917 0.3501 0.7473 23303TIP3 H124532 11.608 6.958 20.891 0.8746 -0.3090 0.1778 23303TIP3 H224533 11.498 6.913 20.985 1.1800 1.6459 1.5385 23304TIP3 OH224534 0.556 4.281 0.062 0.1335 0.8983 0.1023 23304TIP3 H124535 0.470 4.241 0.077 -0.3140 1.2117 -1.4346 23304TIP3 H224536 0.541 4.375 0.070 0.2056 0.9836 -0.6792 23305TIP3 OH224537 11.275 1.372 3.086 0.3826 -1.0235 -0.0274 23305TIP3 H124538 11.290 1.444 3.147 0.4366 -0.4089 -0.7481 23305TIP3 H224539 11.183 1.348 3.100 -0.5493 1.1536 -1.7835 23306TIP3 OH224540 5.669 9.543 0.172 0.0524 -0.0298 0.2615 23306TIP3 H124541 5.690 9.476 0.106 0.7400 -0.2636 0.7035 23306TIP3 H224542 5.583 9.575 0.147 -0.8305 -1.9015 0.6927 23307TIP3 OH224543 3.294 11.089 2.992 -0.0386 0.9393 0.2692 23307TIP3 H124544 3.222 11.151 2.988 -1.7164 -0.8541 1.0439 23307TIP3 H224545 3.307 11.071 3.085 0.2127 -0.0587 0.0650 23308TIP3 OH224546 7.935 5.676 3.690 -0.0988 -0.0351 0.1463 23308TIP3 H124547 8.009 5.676 3.751 -0.8621 -1.2557 1.1388 23308TIP3 H224548 7.878 5.606 3.722 0.0552 -1.6342 -2.7164 23309TIP3 OH224549 0.048 5.330 2.826 0.4606 -0.2335 -0.3302 23309TIP3 H124550 0.037 5.317 2.921 0.5351 0.8179 -0.1672 23309TIP3 H224551 0.113 5.400 2.819 -1.1044 1.2021 -1.1084 23310TIP3 OH224552 6.245 9.016 2.387 0.1817 -0.6508 -0.3444 23310TIP3 H124553 6.230 8.962 2.465 0.0708 0.3863 0.3759 23310TIP3 H224554 6.228 9.105 2.416 -1.5703 -0.3724 -2.0106 23311TIP3 OH224555 7.236 10.267 21.273 -0.1778 -0.3866 -0.0539 23311TIP3 H124556 7.175 10.250 21.345 -0.2808 1.0232 0.2268 23311TIP3 H224557 7.231 10.189 21.218 -0.6945 -1.1570 1.0482 23312TIP3 OH224558 5.346 8.926 2.059 -0.1664 -0.4752 0.0383 23312TIP3 H124559 5.289 8.972 1.998 -0.4605 0.1359 0.7627 23312TIP3 H224560 5.333 8.834 2.039 1.4143 -0.2678 -2.3317 23313TIP3 OH224561 7.658 1.545 1.455 -0.0488 -0.0979 -0.1549 23313TIP3 H124562 7.698 1.484 1.393 -0.7017 -0.6897 0.0012 23313TIP3 H224563 7.564 1.530 1.447 -0.1232 -0.9843 1.7561 23314TIP3 OH224564 4.027 10.040 0.748 0.3819 -0.3629 -0.7686 23314TIP3 H124565 4.069 10.126 0.742 2.0588 -1.1590 -1.1474 23314TIP3 H224566 4.024 10.022 0.842 -0.7374 0.4280 -0.6275 23315TIP3 OH224567 0.849 5.609 3.306 0.2457 0.7506 0.4932 23315TIP3 H124568 0.882 5.663 3.377 1.1667 1.6804 -0.6107 23315TIP3 H224569 0.836 5.523 3.345 0.7155 1.2508 1.7815 23316TIP3 OH224570 0.234 7.368 18.621 0.0786 0.4040 -0.2561 23316TIP3 H124571 0.246 7.298 18.557 0.1869 -0.1854 0.3974 23316TIP3 H224572 0.295 7.437 18.593 0.1489 0.1430 -0.7614 23317TIP3 OH224573 9.332 2.280 20.380 -0.5435 0.0571 -0.8040 23317TIP3 H124574 9.323 2.184 20.376 -0.4320 0.0112 -0.1948 23317TIP3 H224575 9.323 2.300 20.473 -0.9625 0.6866 -0.9799 23318TIP3 OH224576 1.484 5.243 22.111 -0.6288 0.2761 0.4328 23318TIP3 H124577 1.460 5.292 22.033 0.4999 0.4020 0.1335 23318TIP3 H224578 1.422 5.171 22.115 -0.9828 0.5356 -0.3272 23319TIP3 OH224579 8.084 10.122 21.261 0.5230 0.3886 0.0480 23319TIP3 H124580 8.153 10.097 21.322 0.3244 -0.9522 -0.2398 23319TIP3 H224581 8.122 10.195 21.211 0.6867 1.5020 1.7177 23320TIP3 OH224582 7.048 2.792 1.337 -0.0661 0.1544 -0.1230 23320TIP3 H124583 7.137 2.823 1.354 0.1888 1.0557 -2.7002 23320TIP3 H224584 6.993 2.870 1.346 -0.1798 0.2254 -1.2915 23321TIP3 OH224585 1.619 2.440 2.762 -0.6258 -0.4962 -0.5696 23321TIP3 H124586 1.543 2.383 2.769 -0.5272 -0.7467 -1.4576 23321TIP3 H224587 1.694 2.380 2.758 -0.0620 -0.2557 3.0916 23322TIP3 OH224588 2.927 3.396 19.819 0.1090 -0.5164 -0.2888 23322TIP3 H124589 2.943 3.490 19.820 0.6194 -0.5864 -1.1323 23322TIP3 H224590 2.833 3.387 19.828 -0.0772 0.1289 -1.4635 23323TIP3 OH224591 2.399 2.856 22.348 0.5523 -0.1870 -0.1240 23323TIP3 H124592 2.392 2.856 22.253 -1.2179 -1.2356 -0.0545 23323TIP3 H224593 2.491 2.835 22.366 1.2057 1.2526 -1.5661 23324TIP3 OH224594 6.031 9.441 22.455 -0.1780 -0.8802 0.0662 23324TIP3 H124595 6.125 9.421 22.448 -0.5634 -2.5898 -0.8349 23324TIP3 H224596 6.026 9.535 22.443 1.4765 -0.6548 0.7727 23325TIP3 OH224597 3.016 4.145 21.741 0.2542 -0.1013 0.3086 23325TIP3 H124598 2.924 4.117 21.746 0.6676 -1.4691 0.6254 23325TIP3 H224599 3.017 4.206 21.667 -0.8269 -0.4452 -0.0251 23326TIP3 OH224600 0.491 3.959 22.516 0.0456 -0.1204 0.3323 23326TIP3 H124601 0.433 3.921 22.451 -0.2646 -1.5528 1.3930 23326TIP3 H224602 0.562 3.998 22.466 -1.6204 1.3695 -0.9843 23327TIP3 OH224603 3.044 6.251 0.172 -0.2442 0.3551 -0.3694 23327TIP3 H124604 3.124 6.281 0.129 0.4670 -0.1366 0.5653 23327TIP3 H224605 3.058 6.271 0.264 -0.0202 -2.1156 0.2099 23328TIP3 OH224606 6.450 6.027 21.354 -0.4505 -0.2155 0.1237 23328TIP3 H124607 6.479 6.115 21.331 -0.3859 0.0963 1.3238 23328TIP3 H224608 6.372 6.012 21.300 0.2356 0.0933 -0.9723 23329TIP3 OH224609 6.308 1.991 0.747 0.2408 0.1579 0.6912 23329TIP3 H124610 6.391 2.040 0.756 0.7845 -0.8356 1.2861 23329TIP3 H224611 6.335 1.904 0.718 -0.5316 -0.3854 1.5560 23330TIP3 OH224612 1.616 9.514 21.981 1.3721 0.1497 -0.0607 23330TIP3 H124613 1.582 9.502 21.892 -0.8714 -2.8043 1.0000 23330TIP3 H224614 1.549 9.566 22.025 1.2728 -0.4010 0.4617 23331TIP3 OH224615 1.049 4.100 0.955 -0.2053 -0.5253 0.3691 23331TIP3 H124616 1.037 4.152 1.034 -0.0886 -1.2136 0.8470 23331TIP3 H224617 1.051 4.010 0.986 -2.4584 -0.9969 -0.6630 23332TIP3 OH224618 6.832 1.038 3.480 -0.0249 0.2693 -0.0759 23332TIP3 H124619 6.808 1.130 3.468 0.3916 0.3522 -0.3082 23332TIP3 H224620 6.751 0.995 3.505 -0.5228 0.4600 -1.2691 23333TIP3 OH224621 9.611 3.922 20.560 -0.5796 0.1259 -0.3274 23333TIP3 H124622 9.552 3.950 20.490 -0.0064 -0.7994 -1.2133 23333TIP3 H224623 9.598 3.827 20.566 -0.2137 0.1140 0.4421 23334TIP3 OH224624 3.290 2.246 1.964 0.0349 0.3952 0.2299 23334TIP3 H124625 3.288 2.167 1.910 -1.1512 1.3101 -1.1501 23334TIP3 H224626 3.318 2.215 2.050 2.4721 -1.0436 -0.9829 23335TIP3 OH224627 9.961 11.405 4.169 0.3651 -0.9573 -0.3534 23335TIP3 H124628 9.928 11.490 4.140 0.3316 -1.0878 -0.7004 23335TIP3 H224629 10.056 11.412 4.159 0.2581 -2.2859 -4.2456 23336TIP3 OH224630 11.003 7.936 21.643 0.2510 0.6887 0.3536 23336TIP3 H124631 10.976 8.002 21.706 -0.2150 0.7491 0.0920 23336TIP3 H224632 11.014 7.983 21.561 -2.0145 0.1341 -0.3166 23337TIP3 OH224633 1.214 8.412 21.547 -0.4612 0.2110 0.0700 23337TIP3 H124634 1.176 8.340 21.498 2.3426 -2.1283 1.0463 23337TIP3 H224635 1.197 8.490 21.494 -2.1989 -1.3804 -1.8396 23338TIP3 OH224636 3.765 9.641 20.923 -0.3678 -0.6620 -0.6052 23338TIP3 H124637 3.735 9.598 21.003 0.1077 0.3288 0.1362 23338TIP3 H224638 3.859 9.652 20.935 -0.2469 -0.7386 -1.4208 23339TIP3 OH224639 7.737 1.278 2.691 0.1303 0.5502 0.5854 23339TIP3 H124640 7.674 1.336 2.648 0.1579 -1.0129 -1.7623 23339TIP3 H224641 7.683 1.210 2.731 0.2148 0.6655 0.8962 23340TIP3 OH224642 1.224 6.955 22.265 0.2402 0.1077 -0.6194 23340TIP3 H124643 1.172 6.902 22.326 0.6602 -0.2048 -0.5240 23340TIP3 H224644 1.165 6.974 22.193 -0.8132 1.8961 0.6225 23341TIP3 OH224645 1.001 7.998 2.821 -0.5260 -0.1793 0.3794 23341TIP3 H124646 1.059 7.986 2.895 -0.9174 -2.9992 0.3656 23341TIP3 H224647 1.007 7.915 2.772 -2.2538 0.5774 -1.2767 23342TIP3 OH224648 3.041 2.357 1.208 -0.6593 0.3375 0.0935 23342TIP3 H124649 2.994 2.440 1.200 -0.5401 0.4052 0.0861 23342TIP3 H224650 3.052 2.327 1.117 -0.8604 0.2251 0.1078 23343TIP3 OH224651 6.638 0.221 0.626 0.1668 -0.2079 -0.5160 23343TIP3 H124652 6.691 0.214 0.706 1.1857 -1.5237 -1.2771 23343TIP3 H224653 6.684 0.287 0.573 -0.3319 0.4301 -0.1705 23344TIP3 OH224654 5.163 8.103 3.390 0.3242 -0.1102 0.0552 23344TIP3 H124655 5.099 8.120 3.459 0.9106 0.6695 0.4170 23344TIP3 H224656 5.198 8.016 3.411 0.8807 0.3452 1.0525 23345TIP3 OH224657 7.012 3.596 3.251 -0.1554 0.3742 -0.5575 23345TIP3 H124658 6.995 3.686 3.223 1.7572 0.6649 -0.9458 23345TIP3 H224659 7.020 3.601 3.346 -1.1816 0.3785 -0.4564 23346TIP3 OH224660 9.183 11.030 3.139 0.0215 0.4945 -0.2275 23346TIP3 H124661 9.274 11.034 3.108 -0.3844 -1.4050 -1.9194 23346TIP3 H224662 9.131 11.038 3.059 -1.2412 -0.2750 0.4899 23347TIP3 OH224663 10.744 0.697 0.930 -0.2551 -0.4757 0.1729 23347TIP3 H124664 10.787 0.747 0.861 -1.4976 -0.7119 -0.7963 23347TIP3 H224665 10.737 0.608 0.895 -1.8246 -0.3696 0.1485 23348TIP3 OH224666 8.866 2.452 3.552 0.3436 0.6425 0.4068 23348TIP3 H124667 8.904 2.537 3.572 -1.1711 0.9356 2.4025 23348TIP3 H224668 8.872 2.403 3.634 -1.6613 0.0088 0.2396 23349TIP3 OH224669 10.590 11.555 0.992 0.4499 0.1269 -0.0172 23349TIP3 H124670 10.600 11.641 0.951 0.0148 -0.3371 -1.1139 23349TIP3 H224671 10.670 11.543 1.042 1.1547 0.5482 -1.0264 23350TIP3 OH224672 0.316 5.034 2.835 -0.3450 0.7368 -0.3238 23350TIP3 H124673 0.263 5.083 2.898 0.5560 1.9870 -0.4863 23350TIP3 H224674 0.356 4.965 2.888 -1.4483 0.3005 -0.0328 23351TIP3 OH224675 5.582 5.879 4.615 -0.3149 -0.0321 -0.4673 23351TIP3 H124676 5.626 5.875 4.530 -1.3157 1.1597 -1.0822 23351TIP3 H224677 5.496 5.842 4.599 -0.7234 0.7462 -0.1373 23352TIP3 OH224678 8.055 10.146 0.077 0.1996 -0.4500 0.1286 23352TIP3 H124679 8.049 10.125 0.170 -0.6460 0.0530 0.1955 23352TIP3 H224680 8.022 10.069 0.032 2.0342 -1.3105 0.1675 23353TIP3 OH224681 5.046 8.838 2.193 0.3516 0.0557 -0.4953 23353TIP3 H124682 5.072 8.865 2.104 0.1480 -1.8929 -1.1919 23353TIP3 H224683 5.125 8.800 2.230 1.7189 4.4843 1.8463 23354TIP3 OH224684 2.899 6.794 0.132 -0.0566 -0.1521 0.0141 23354TIP3 H124685 2.847 6.725 0.172 -0.2763 0.1795 0.2976 23354TIP3 H224686 2.979 6.797 0.184 -0.4821 0.5046 0.6401 23355TIP3 OH224687 1.663 1.654 2.900 0.2789 -0.2683 -0.2801 23355TIP3 H124688 1.710 1.629 2.980 0.4903 1.0769 0.0315 23355TIP3 H224689 1.667 1.749 2.898 -1.2534 -0.1882 -0.9760 23356TIP3 OH224690 5.437 1.832 2.257 0.4875 0.0023 0.1642 23356TIP3 H124691 5.445 1.911 2.309 -0.6997 -0.6047 1.3307 23356TIP3 H224692 5.441 1.862 2.166 1.9241 1.1547 0.5705 23357TIP3 OH224693 6.342 4.538 2.627 0.1973 -0.0790 -0.5481 23357TIP3 H124694 6.287 4.541 2.549 -0.5687 -1.4112 -0.0896 23357TIP3 H224695 6.430 4.522 2.594 -0.3160 -1.9568 -1.0995 23358TIP3 OH224696 4.021 8.107 2.305 -0.3203 0.6025 0.3600 23358TIP3 H124697 4.026 8.201 2.323 -0.4174 0.6813 -0.0142 23358TIP3 H224698 4.102 8.088 2.257 -0.8705 0.7409 -0.6405 23359TIP3 OH224699 0.123 1.155 3.304 0.3839 0.2839 0.7623 23359TIP3 H124700 0.141 1.149 3.210 -0.6847 1.2635 0.4692 23359TIP3 H224701 0.029 1.143 3.311 0.2811 1.4014 1.5696 23360TIP3 OH224702 7.138 2.013 2.117 0.0221 0.0831 0.5774 23360TIP3 H124703 7.117 1.927 2.081 -0.8889 0.2011 0.8024 23360TIP3 H224704 7.069 2.070 2.083 0.3999 0.6480 0.7441 23361TIP3 OH224705 0.539 11.539 1.199 -0.4921 -0.2448 0.1854 23361TIP3 H124706 0.528 11.540 1.104 -0.1332 -1.7813 0.1081 23361TIP3 H224707 0.488 11.614 1.230 -0.5025 0.3501 -1.2217 23362TIP3 OH224708 0.584 7.969 2.364 -0.5150 0.4194 -0.1416 23362TIP3 H124709 0.638 7.982 2.442 -0.5270 0.9327 -0.2154 23362TIP3 H224710 0.507 8.024 2.378 0.3898 2.0962 -1.3703 23363TIP3 OH224711 7.249 5.366 21.773 0.2610 -0.3040 -0.1611 23363TIP3 H124712 7.331 5.328 21.742 -0.2758 -0.7300 -1.1091 23363TIP3 H224713 7.242 5.449 21.726 0.8433 0.4318 1.0062 23364TIP3 OH224714 8.842 0.461 2.055 0.1071 0.0821 0.1975 23364TIP3 H124715 8.901 0.412 2.112 1.2214 0.1170 -0.8954 23364TIP3 H224716 8.852 0.552 2.081 0.5080 0.0828 0.0355 23365TIP3 OH224717 3.069 5.301 0.401 0.2454 0.2962 0.1659 23365TIP3 H124718 3.043 5.211 0.423 2.0001 -0.8316 -1.9869 23365TIP3 H224719 3.162 5.305 0.419 0.1139 1.8828 0.6672 23366TIP3 OH224720 0.872 7.443 22.475 0.0438 -0.0307 -0.0724 23366TIP3 H124721 0.807 7.472 22.411 -0.2869 1.1527 0.7658 23366TIP3 H224722 0.956 7.465 22.436 -0.0996 -0.3695 -0.5865 23367TIP3 OH224723 1.416 4.185 2.199 0.1182 0.8999 -0.6533 23367TIP3 H124724 1.379 4.097 2.192 1.4524 0.2175 0.4076 23367TIP3 H224725 1.344 4.240 2.229 -0.4532 -0.0535 -0.2509 23368TIP3 OH224726 2.596 0.654 22.160 0.0722 0.2094 0.7250 23368TIP3 H124727 2.597 0.604 22.241 -1.7999 -1.1724 -0.0381 23368TIP3 H224728 2.507 0.689 22.154 -0.0802 -0.3754 -1.0880 23369TIP3 OH224729 10.777 8.268 18.909 -0.6314 -0.0495 0.0086 23369TIP3 H124730 10.815 8.330 18.971 0.2219 -0.1334 -0.4167 23369TIP3 H224731 10.853 8.224 18.870 -1.2051 -1.2141 0.1490 23370TIP3 OH224732 9.829 9.110 19.616 0.1649 0.0811 -0.1059 23370TIP3 H124733 9.871 9.196 19.616 0.0534 0.1423 -0.7903 23370TIP3 H224734 9.847 9.074 19.703 -1.8521 1.8023 1.0975 23371TIP3 OH224735 9.805 10.204 1.635 -0.2336 0.2695 -0.0871 23371TIP3 H124736 9.886 10.154 1.624 1.0383 1.5494 2.4908 23371TIP3 H224737 9.738 10.138 1.653 0.4757 -0.7339 -0.9878 23372TIP3 OH224738 0.607 10.142 3.537 -0.4370 0.0667 -0.3683 23372TIP3 H124739 0.632 10.082 3.607 1.2547 0.5689 -0.4963 23372TIP3 H224740 0.682 10.202 3.528 -1.2452 0.9576 -1.5796 23373TIP3 OH224741 6.501 9.174 18.873 0.1621 -1.0268 -0.1048 23373TIP3 H124742 6.443 9.110 18.830 0.9594 -1.2798 -0.8431 23373TIP3 H224743 6.552 9.121 18.935 -0.0234 -0.9010 0.1526 23374TIP3 OH224744 9.968 11.164 19.917 -0.2586 0.1848 -0.6532 23374TIP3 H124745 10.002 11.142 19.831 3.2717 0.7583 0.4197 23374TIP3 H224746 10.028 11.231 19.950 -2.4365 1.1663 1.6365 23375TIP3 OH224747 6.430 10.991 3.174 -0.1815 0.2328 -0.0844 23375TIP3 H124748 6.463 11.080 3.179 1.5884 -0.1787 -2.6571 23375TIP3 H224749 6.372 10.982 3.250 1.2770 2.8372 1.4465 23376TIP3 OH224750 4.622 0.827 22.058 0.0213 0.7145 -0.1366 23376TIP3 H124751 4.608 0.906 22.111 -1.0294 -1.2200 2.7615 23376TIP3 H224752 4.537 0.810 22.017 -0.6182 -0.3156 1.4950 23377TIP3 OH224753 2.315 10.798 3.745 0.6970 -0.4454 0.5221 23377TIP3 H124754 2.245 10.757 3.694 0.1869 0.1032 0.7601 23377TIP3 H224755 2.292 10.891 3.747 -0.7648 -0.7258 3.9143 23378TIP3 OH224756 10.835 7.527 20.848 0.0485 -0.1619 -0.3314 23378TIP3 H124757 10.884 7.578 20.912 1.3783 0.3573 -1.7119 23378TIP3 H224758 10.878 7.442 20.846 -0.9498 -0.7155 0.5434 23379TIP3 OH224759 4.052 7.622 3.741 -0.0300 -0.6562 0.8604 23379TIP3 H124760 4.144 7.649 3.739 -0.3452 0.4255 -0.0791 23379TIP3 H224761 4.044 7.557 3.671 -0.0199 -0.6073 0.8135 23380TIP3 OH224762 1.925 6.381 3.086 0.2198 0.0650 0.0846 23380TIP3 H124763 1.960 6.389 3.174 0.9989 0.4174 -0.2529 23380TIP3 H224764 1.997 6.406 3.028 0.1294 -1.3750 -0.7054 23381TIP3 OH224765 7.503 11.383 2.792 -0.7950 -0.0464 0.4298 23381TIP3 H124766 7.515 11.386 2.697 0.5984 0.5284 0.6026 23381TIP3 H224767 7.448 11.458 2.812 -0.9255 -0.0526 0.1002 23382TIP3 OH224768 4.717 2.402 21.800 -0.4832 0.4258 -0.2517 23382TIP3 H124769 4.696 2.319 21.844 0.5250 1.1771 1.7669 23382TIP3 H224770 4.656 2.465 21.838 1.5530 1.4548 1.4919 23383TIP3 OH224771 2.643 0.569 20.356 -0.4444 0.6283 -0.4363 23383TIP3 H124772 2.671 0.555 20.447 -1.1504 -0.8992 -0.4238 23383TIP3 H224773 2.702 0.637 20.323 0.8257 0.1292 0.7040 23384TIP3 OH224774 5.319 3.672 1.020 -0.4509 0.0791 0.1686 23384TIP3 H124775 5.408 3.640 1.006 -1.2104 -0.8551 -4.1617 23384TIP3 H224776 5.308 3.672 1.115 3.0751 -2.7178 0.8132 23385TIP3 OH224777 4.423 7.127 3.429 -0.0294 0.3964 -0.0918 23385TIP3 H124778 4.340 7.173 3.418 -1.0036 -1.5138 -1.2222 23385TIP3 H224779 4.452 7.108 3.340 0.5484 -0.7625 0.3216 23386TIP3 OH224780 5.023 8.806 19.113 -0.1391 -0.0729 0.5718 23386TIP3 H124781 5.002 8.715 19.136 -0.4414 0.0864 0.9159 23386TIP3 H224782 4.987 8.817 19.025 1.4097 -0.8178 -0.1974 23387TIP3 OH224783 5.407 2.093 19.574 -0.3080 0.4077 -0.1605 23387TIP3 H124784 5.413 1.997 19.579 0.2464 0.4840 0.9212 23387TIP3 H224785 5.497 2.123 19.585 -0.5941 1.0872 0.3453 23388TIP3 OH224786 4.165 9.888 20.041 0.4336 0.7609 -0.8415 23388TIP3 H124787 4.197 9.953 20.104 1.2130 -0.6150 0.2317 23388TIP3 H224788 4.245 9.846 20.008 -0.0860 -2.2067 1.3102 23389TIP3 OH224789 4.163 2.109 2.982 -0.4949 0.2075 0.9114 23389TIP3 H124790 4.097 2.040 2.968 0.3020 -0.0526 -2.4661 23389TIP3 H224791 4.208 2.083 3.062 0.3322 -3.8297 -0.6093 23390TIP3 OH224792 8.256 1.426 2.230 -0.2202 0.2970 -0.1628 23390TIP3 H124793 8.192 1.400 2.296 0.4855 1.3843 0.9854 23390TIP3 H224794 8.288 1.343 2.194 -2.1282 -0.2659 -0.6564 23391TIP3 OH224795 1.010 6.707 19.271 -0.1337 -0.4772 -0.9782 23391TIP3 H124796 1.060 6.625 19.267 1.1673 0.2449 -0.2634 23391TIP3 H224797 0.940 6.688 19.333 0.7539 -0.7784 -0.0214 23392TIP3 OH224798 3.201 10.803 22.397 -0.3173 0.0846 0.6008 23392TIP3 H124799 3.254 10.836 22.324 0.0452 0.4591 1.0178 23392TIP3 H224800 3.157 10.881 22.431 -1.6045 -0.3094 -0.0998 23393TIP3 OH224801 3.987 7.627 0.205 -0.0415 -0.0539 0.1833 23393TIP3 H124802 4.035 7.708 0.220 -0.1733 0.2792 -1.0758 23393TIP3 H224803 4.040 7.579 0.141 -2.0599 1.0466 -2.5227 23394TIP3 OH224804 5.029 0.905 1.049 -0.2475 0.5890 0.1345 23394TIP3 H124805 5.074 0.831 1.089 -2.0900 -0.5466 0.1865 23394TIP3 H224806 4.982 0.947 1.121 -0.0041 1.2414 -0.0720 23395TIP3 OH224807 3.980 5.438 0.162 0.0807 -0.2161 0.1511 23395TIP3 H124808 4.030 5.481 0.232 -0.4073 0.4949 0.0686 23395TIP3 H224809 3.948 5.358 0.203 -0.8372 0.5572 0.9982 23396TIP3 OH224810 1.338 7.636 1.060 -0.1244 0.2066 0.7608 23396TIP3 H124811 1.261 7.581 1.045 0.5645 -0.8568 1.0001 23396TIP3 H224812 1.368 7.660 0.973 -0.7813 0.7175 0.6688 23397TIP3 OH224813 9.160 3.516 2.047 0.4367 0.7071 -0.3968 23397TIP3 H124814 9.223 3.489 1.980 1.5972 1.3938 0.3826 23397TIP3 H224815 9.188 3.604 2.072 2.1582 -0.6889 3.3426 23398TIP3 OH224816 0.586 10.420 1.856 0.2338 0.2808 0.2536 23398TIP3 H124817 0.495 10.393 1.868 0.0849 0.9788 0.6959 23398TIP3 H224818 0.636 10.340 1.872 -0.3810 -0.5848 -1.8292 23399TIP3 OH224819 3.906 1.822 21.008 0.3115 0.0431 -0.0606 23399TIP3 H124820 3.943 1.859 20.927 -1.6353 0.1614 -0.9535 23399TIP3 H224821 3.881 1.733 20.984 1.1077 -0.4489 0.8758 23400TIP3 OH224822 10.481 0.724 1.136 -0.0956 -0.0355 0.3752 23400TIP3 H124823 10.458 0.814 1.158 1.3031 0.2753 0.6515 23400TIP3 H224824 10.512 0.728 1.046 3.1269 0.4255 1.3850 23401TIP3 OH224825 1.907 1.532 0.733 -0.0574 -0.0213 0.9220 23401TIP3 H124826 1.931 1.575 0.815 0.4348 0.9144 0.3156 23401TIP3 H224827 1.881 1.605 0.676 0.1296 -0.6047 0.0834 23402TIP3 OH224828 4.636 8.101 1.871 -0.7526 -0.2352 0.4086 23402TIP3 H124829 4.623 8.056 1.788 -1.4006 -1.3310 1.0929 23402TIP3 H224830 4.722 8.143 1.862 0.2969 -2.3213 0.0584 23403TIP3 OH224831 7.437 3.095 21.582 0.2429 0.7520 0.1966 23403TIP3 H124832 7.517 3.062 21.541 -0.3957 -0.6041 0.0211 23403TIP3 H224833 7.459 3.104 21.675 0.7993 1.0622 0.0423 23404TIP3 OH224834 11.155 11.263 3.705 -0.1262 -0.0769 0.1948 23404TIP3 H124835 11.221 11.194 3.711 -1.4578 -1.3402 1.1521 23404TIP3 H224836 11.081 11.229 3.755 -1.9915 0.7085 -1.8783 23405TIP3 OH224837 6.938 8.480 19.488 0.2137 0.1369 0.3038 23405TIP3 H124838 6.853 8.491 19.446 0.0977 -2.0971 -0.1865 23405TIP3 H224839 6.926 8.513 19.577 -0.6408 1.4188 -0.2505 23406TIP3 OH224840 11.482 10.148 2.170 -0.4851 -0.0993 0.4925 23406TIP3 H124841 11.538 10.093 2.115 0.0148 0.7029 0.1835 23406TIP3 H224842 11.536 10.167 2.247 0.2218 1.7688 -0.3976 23407TIP3 OH224843 2.992 10.533 1.872 0.5424 0.0416 -0.0718 23407TIP3 H124844 2.967 10.483 1.795 3.2116 1.0998 -1.7687 23407TIP3 H224845 2.934 10.609 1.872 -0.7083 -0.8932 0.0809 23408TIP3 OH224846 7.545 2.827 19.394 -0.0742 -0.1504 -0.0225 23408TIP3 H124847 7.520 2.792 19.480 1.7115 -1.0934 0.1586 23408TIP3 H224848 7.641 2.821 19.393 -0.0790 -0.4861 -2.2271 23409TIP3 OH224849 1.729 3.740 1.341 -0.2927 0.2114 0.4713 23409TIP3 H124850 1.763 3.672 1.282 1.9326 1.0706 0.6753 23409TIP3 H224851 1.718 3.696 1.425 -3.2601 -0.9648 -0.4153 23410TIP3 OH224852 2.879 11.409 0.512 0.5444 -0.3986 0.1390 23410TIP3 H124853 2.948 11.433 0.573 0.9869 0.1442 -0.5703 23410TIP3 H224854 2.864 11.487 0.459 1.3575 -1.3381 -1.5844 23411TIP3 OH224855 10.059 5.181 21.926 0.1301 0.0836 0.1008 23411TIP3 H124856 10.004 5.256 21.947 -0.8998 -0.3035 -1.0859 23411TIP3 H224857 9.997 5.109 21.912 0.8413 -0.1826 -2.0243 23412TIP3 OH224858 9.323 8.869 3.762 -0.0061 0.2738 -0.0470 23412TIP3 H124859 9.401 8.913 3.796 -0.5003 -0.0559 1.6133 23412TIP3 H224860 9.342 8.776 3.771 0.1546 0.1408 -1.4764 23413TIP3 OH224861 0.109 7.135 20.816 -0.1623 0.0718 0.3043 23413TIP3 H124862 0.155 7.204 20.863 -0.9357 0.3067 0.7221 23413TIP3 H224863 0.035 7.179 20.773 0.5109 -0.1319 -1.1325 23414TIP3 OH224864 3.385 3.887 21.903 0.0702 0.4164 -0.2918 23414TIP3 H124865 3.340 3.856 21.825 -1.3406 1.7482 -0.0563 23414TIP3 H224866 3.350 3.975 21.918 0.2469 0.1864 1.8767 23415TIP3 OH224867 3.438 3.494 0.421 -0.0082 -0.3111 -0.1598 23415TIP3 H124868 3.368 3.553 0.393 0.2129 -0.8119 -1.8722 23415TIP3 H224869 3.463 3.448 0.341 0.4744 -2.0413 0.9537 23416TIP3 OH224870 3.266 10.512 21.273 0.3837 0.1079 0.4590 23416TIP3 H124871 3.322 10.466 21.210 1.1661 -1.4623 2.2087 23416TIP3 H224872 3.180 10.472 21.262 0.4031 0.1603 0.0937 23417TIP3 OH224873 1.296 7.284 1.350 0.5279 -0.4318 -0.1042 23417TIP3 H124874 1.320 7.236 1.430 1.1422 1.3539 0.8555 23417TIP3 H224875 1.200 7.287 1.352 0.5359 1.1108 1.6120 23418TIP3 OH224876 2.860 10.101 2.987 -0.5212 -0.2175 -0.2178 23418TIP3 H124877 2.790 10.164 2.970 -1.2671 -1.0864 -0.4360 23418TIP3 H224878 2.838 10.063 3.072 0.2146 0.1765 0.1624 23419TIP3 OH224879 9.100 4.945 0.940 -0.2140 -0.1105 -0.5145 23419TIP3 H124880 9.074 4.997 0.863 0.3867 -0.5337 -1.0074 23419TIP3 H224881 9.193 4.928 0.927 -0.0668 -0.0528 0.3952 23420TIP3 OH224882 7.926 7.961 22.149 -0.0213 -0.7236 0.1938 23420TIP3 H124883 7.918 7.915 22.065 -2.9304 0.5063 -0.3263 23420TIP3 H224884 7.837 7.968 22.181 0.6503 1.8077 1.7665 23421TIP3 OH224885 0.886 0.225 2.942 -0.3032 0.5400 -0.2538 23421TIP3 H124886 0.835 0.153 2.979 1.6047 -0.9358 -0.3583 23421TIP3 H224887 0.821 0.280 2.898 -1.9292 -0.6039 0.6138 23422TIP3 OH224888 11.055 4.496 1.421 -0.5287 0.0473 -0.1629 23422TIP3 H124889 11.029 4.568 1.363 1.1588 -1.2384 -2.7074 23422TIP3 H224890 11.149 4.486 1.405 0.3227 0.2982 3.7371 23423TIP3 OH224891 0.677 2.421 0.965 0.0111 0.2095 -0.4257 23423TIP3 H124892 0.593 2.424 1.010 -0.1724 -0.2470 -0.7278 23423TIP3 H224893 0.725 2.498 0.997 0.7938 -1.2820 2.2980 23424TIP3 OH224894 9.424 4.672 19.897 0.2878 -0.3688 -0.3275 23424TIP3 H124895 9.494 4.607 19.901 1.6717 1.0287 -0.4285 23424TIP3 H224896 9.411 4.688 19.804 -2.1053 -2.5335 -0.4425 23425TIP3 OH224897 6.464 11.126 1.916 -0.4592 0.1498 -0.5741 23425TIP3 H124898 6.466 11.139 1.821 1.8153 -1.9138 -0.9109 23425TIP3 H224899 6.519 11.197 1.951 -1.2265 0.8591 -0.7806 23426TIP3 OH224900 7.828 0.756 0.237 0.1065 -0.0268 -0.0368 23426TIP3 H124901 7.773 0.765 0.160 1.2237 2.1829 -0.6585 23426TIP3 H224902 7.908 0.805 0.216 1.3808 -1.2159 1.6821 23427TIP3 OH224903 4.333 10.678 1.951 0.0605 -0.4268 0.4828 23427TIP3 H124904 4.411 10.625 1.932 -0.8849 -1.2184 -1.4107 23427TIP3 H224905 4.367 10.751 2.003 1.9705 -1.0766 0.2517 23428TIP3 OH224906 6.446 3.559 2.091 0.2050 -0.6479 0.3040 23428TIP3 H124907 6.514 3.619 2.060 0.3560 -0.8127 0.3107 23428TIP3 H224908 6.384 3.614 2.138 2.1699 -0.9068 3.4933 23429TIP3 OH224909 9.209 10.827 1.339 -0.2605 -0.2351 -0.1026 23429TIP3 H124910 9.164 10.805 1.257 -0.1412 1.4208 -0.6580 23429TIP3 H224911 9.297 10.791 1.329 -0.7070 -1.4036 -0.0183 23430TIP3 OH224912 4.673 1.270 3.250 -0.1062 -0.0243 0.2090 23430TIP3 H124913 4.659 1.313 3.335 -0.5650 0.8877 -0.3062 23430TIP3 H224914 4.588 1.276 3.207 0.4952 0.8689 -0.9020 23431TIP3 OH224915 8.346 0.602 1.476 0.4612 -0.8190 -0.6862 23431TIP3 H124916 8.356 0.554 1.558 -1.0989 -1.3661 -0.7894 23431TIP3 H224917 8.298 0.681 1.499 -1.8116 -1.9291 -1.3214 23432TIP3 OH224918 0.484 5.348 20.809 0.4977 0.1095 -0.2613 23432TIP3 H124919 0.402 5.333 20.856 -0.6958 -0.0644 -2.2518 23432TIP3 H224920 0.494 5.443 20.808 1.1107 0.0738 1.2240 23433TIP3 OH224921 2.746 7.718 21.487 0.2566 0.5041 -0.4991 23433TIP3 H124922 2.669 7.726 21.431 0.3439 -0.9645 -0.8614 23433TIP3 H224923 2.817 7.692 21.427 0.1218 -2.1370 0.3962 23434TIP3 OH224924 0.097 1.995 3.920 -0.4749 0.1689 -0.2383 23434TIP3 H124925 0.028 2.024 3.979 -0.8231 -1.8743 0.4390 23434TIP3 H224926 0.173 1.980 3.977 0.1670 1.1795 -0.7954 23435TIP3 OH224927 9.803 7.018 1.454 0.6793 -0.3105 -0.1331 23435TIP3 H124928 9.863 6.955 1.494 2.1681 1.5094 0.6826 23435TIP3 H224929 9.858 7.095 1.435 -1.9159 3.2972 4.6251 23436TIP3 OH224930 9.203 0.513 2.666 0.1526 0.0347 -0.0575 23436TIP3 H124931 9.119 0.471 2.650 0.5127 -0.5640 -0.3891 23436TIP3 H224932 9.193 0.601 2.630 -1.5036 1.2122 2.9333 23437TIP3 OH224933 9.497 8.148 0.704 0.7203 -0.3753 0.6105 23437TIP3 H124934 9.426 8.091 0.734 -0.4251 -0.1604 -1.4377 23437TIP3 H224935 9.537 8.182 0.784 -0.8434 -1.2924 1.8401 23438TIP3 OH224936 5.918 0.521 19.978 0.3168 -1.0283 -0.2459 23438TIP3 H124937 5.825 0.540 19.962 0.3901 -1.0320 -0.6863 23438TIP3 H224938 5.921 0.493 20.069 -0.6185 -4.0481 -0.9999 23439TIP3 OH224939 1.745 8.965 19.842 0.1718 0.3825 -0.0622 23439TIP3 H124940 1.734 8.879 19.802 0.8270 0.5371 -0.5988 23439TIP3 H224941 1.667 9.014 19.815 -0.1816 -0.0332 0.2160 23440TIP3 OH224942 6.834 9.943 20.713 0.0080 0.3091 -0.3940 23440TIP3 H124943 6.922 9.905 20.709 -0.2265 -0.5739 1.6398 23440TIP3 H224944 6.842 10.027 20.667 1.7390 -0.0320 -0.7952 23441TIP3 OH224945 6.433 3.302 19.274 -0.1525 0.0951 0.1829 23441TIP3 H124946 6.393 3.214 19.278 1.3406 -0.6456 -0.4196 23441TIP3 H224947 6.413 3.341 19.359 -0.1610 -1.1482 0.7856 23442TIP3 OH224948 6.512 2.415 22.416 -0.3918 -0.1984 0.3199 23442TIP3 H124949 6.605 2.392 22.414 -0.5786 -0.9141 -0.9804 23442TIP3 H224950 6.469 2.346 22.366 -1.3420 1.3616 -1.1272 23443TIP3 OH224951 1.209 7.162 1.834 -0.1801 0.8056 0.0865 23443TIP3 H124952 1.163 7.094 1.883 -1.0493 0.7865 -0.7274 23443TIP3 H224953 1.209 7.131 1.743 -0.1008 1.6296 -0.2027 23444TIP3 OH224954 6.940 9.438 0.148 -0.6864 0.0328 0.1191 23444TIP3 H124955 6.891 9.518 0.127 -0.3022 0.2974 0.2235 23444TIP3 H224956 6.956 9.445 0.242 1.7511 1.1996 -0.3129 23445TIP3 OH224957 8.320 10.298 1.579 0.6881 0.4522 0.3496 23445TIP3 H124958 8.276 10.285 1.495 2.2256 1.1240 -0.6037 23445TIP3 H224959 8.254 10.338 1.635 -0.1500 0.6642 -0.7620 23446TIP3 OH224960 1.790 10.412 1.120 -0.2221 0.0382 -0.2395 23446TIP3 H124961 1.824 10.341 1.067 -2.2162 -2.3001 1.4154 23446TIP3 H224962 1.765 10.371 1.203 -1.1406 2.7314 0.9343 23447TIP3 OH224963 0.822 10.193 2.742 0.4036 0.3732 0.6247 23447TIP3 H124964 0.727 10.196 2.728 0.2919 -1.1623 0.9243 23447TIP3 H224965 0.842 10.273 2.791 -0.9344 0.0726 1.7012 23448TIP3 OH224966 5.698 1.383 3.012 -0.0267 -0.6573 -0.5413 23448TIP3 H124967 5.681 1.294 3.044 -0.4842 0.0176 1.2188 23448TIP3 H224968 5.770 1.414 3.066 -0.7545 0.5086 -0.2200 23449TIP3 OH224969 11.483 0.897 0.532 -0.1688 0.1474 0.1207 23449TIP3 H124970 11.516 0.808 0.523 -1.9401 -0.4257 -1.3775 23449TIP3 H224971 11.531 0.948 0.466 -0.2947 -0.0561 -0.1286 23450TIP3 OH224972 7.683 9.204 21.552 -0.0879 0.0818 -0.2358 23450TIP3 H124973 7.744 9.133 21.573 -2.2502 -1.8307 -0.0453 23450TIP3 H224974 7.646 9.228 21.637 -0.3385 0.5241 -0.4733 23451TIP3 OH224975 5.609 11.244 0.457 -0.6243 -0.1261 -0.4866 23451TIP3 H124976 5.591 11.281 0.544 -0.9934 -0.2673 -0.4975 23451TIP3 H224977 5.588 11.151 0.466 -0.2273 -0.2295 -0.6063 23452TIP3 OH224978 3.372 0.856 1.222 -0.5144 0.2057 0.0322 23452TIP3 H124979 3.419 0.774 1.235 0.1149 0.6257 0.4240 23452TIP3 H224980 3.282 0.836 1.250 0.1181 0.2487 2.2901 23453TIP3 OH224981 3.205 5.032 20.298 0.4987 -0.0735 0.4187 23453TIP3 H124982 3.280 5.028 20.357 1.5829 -0.9460 -0.9531 23453TIP3 H224983 3.202 4.947 20.256 1.5290 1.3494 -2.8339 23454TIP3 OH224984 0.097 3.354 22.110 0.1682 -0.3421 0.3459 23454TIP3 H124985 0.189 3.334 22.091 0.1391 -2.3071 1.9204 23454TIP3 H224986 0.053 3.347 22.025 1.3764 0.1092 -0.3404 23455TIP3 OH224987 0.337 1.015 3.954 0.4991 -0.4310 -0.1892 23455TIP3 H124988 0.419 0.977 3.923 0.5956 0.4480 -1.0649 23455TIP3 H224989 0.346 1.109 3.937 -0.2363 -0.1756 0.7450 23456TIP3 OH224990 8.488 1.360 21.491 -0.5753 0.3303 -0.2439 23456TIP3 H124991 8.574 1.390 21.521 -1.0435 1.0991 0.3479 23456TIP3 H224992 8.508 1.299 21.419 0.4611 0.4537 -0.0758 23457TIP3 OH224993 7.134 8.183 1.211 1.3056 -0.0420 -0.6418 23457TIP3 H124994 7.105 8.269 1.179 -0.7199 -1.1355 -1.9746 23457TIP3 H224995 7.192 8.150 1.143 2.3021 0.3478 -0.0021 23458TIP3 OH224996 0.736 0.541 1.178 -0.5504 0.3226 -0.0328 23458TIP3 H124997 0.798 0.595 1.129 0.3875 -1.5149 -0.9726 23458TIP3 H224998 0.728 0.461 1.127 1.1607 -2.1367 3.1267 23459TIP3 OH224999 3.566 11.171 19.968 0.2774 -0.6464 0.3549 23459TIP3 H125000 3.562 11.158 19.873 -0.3549 1.7630 -0.0022 23459TIP3 H225001 3.519 11.253 19.983 -1.3176 -1.9234 3.0031 23460TIP3 OH225002 4.639 10.492 22.113 0.7412 -0.0639 -0.0504 23460TIP3 H125003 4.720 10.503 22.162 1.1952 1.1733 -1.0204 23460TIP3 H225004 4.571 10.484 22.180 1.6637 -1.2438 0.7755 23461TIP3 OH225005 11.530 2.243 1.934 -0.0989 -0.3484 0.4210 23461TIP3 H125006 11.517 2.236 1.840 1.1244 1.1961 0.1158 23461TIP3 H225007 11.593 2.314 1.946 0.7790 -1.3457 2.3314 23462TIP3 OH225008 6.808 7.205 21.782 -0.4718 0.0542 -0.1747 23462TIP3 H125009 6.785 7.129 21.728 -0.2768 -1.1337 1.3584 23462TIP3 H225010 6.744 7.206 21.852 -0.3271 1.1779 -0.0443 23463TIP3 OH225011 9.193 5.951 20.147 -0.0422 -0.2819 -0.0232 23463TIP3 H125012 9.145 5.989 20.221 0.6022 0.1012 0.2038 23463TIP3 H225013 9.191 6.018 20.079 0.2753 -0.2164 0.0325 23464TIP3 OH225014 5.231 10.573 19.701 -0.5980 -0.5008 -0.2290 23464TIP3 H125015 5.146 10.553 19.740 -1.5725 1.0612 -1.3887 23464TIP3 H225016 5.269 10.488 19.680 -2.3073 -1.2388 -0.5250 23465TIP3 OH225017 10.063 10.691 20.049 -0.1776 0.5562 0.3005 23465TIP3 H125018 10.063 10.780 20.011 -0.8832 0.5462 0.2633 23465TIP3 H225019 10.145 10.653 20.019 0.0968 1.1710 0.2454 23466TIP3 OH225020 9.038 9.252 19.649 0.3498 -0.1158 0.3165 23466TIP3 H125021 9.106 9.186 19.642 -0.0487 -0.5089 0.0981 23466TIP3 H225022 9.043 9.302 19.567 -1.2653 -1.7574 -0.8754 23467TIP3 OH225023 7.526 5.524 3.036 0.1611 0.5893 0.2808 23467TIP3 H125024 7.537 5.618 3.020 -1.2124 0.8079 0.5300 23467TIP3 H225025 7.437 5.516 3.070 0.2130 -0.8277 0.1144 23468TIP3 OH225026 4.692 10.817 20.039 -0.0708 0.0896 0.2631 23468TIP3 H125027 4.734 10.899 20.067 1.1126 -0.3746 -0.0848 23468TIP3 H225028 4.657 10.779 20.119 3.7795 -1.5194 1.4194 23469TIP3 OH225029 0.154 4.640 3.695 0.1899 0.2891 -0.1612 23469TIP3 H125030 0.163 4.547 3.716 0.3719 0.4040 0.2675 23469TIP3 H225031 0.160 4.685 3.779 -1.7951 0.5731 -0.1149 23470TIP3 OH225032 6.085 2.023 3.313 0.4558 0.2113 0.0434 23470TIP3 H125033 6.173 2.036 3.347 -0.4038 0.4279 2.3592 23470TIP3 H225034 6.035 2.098 3.346 -1.1053 -1.0968 0.7819 23471TIP3 OH225035 2.463 4.059 19.592 0.0429 0.4758 0.8937 23471TIP3 H125036 2.376 4.025 19.616 0.2226 -3.1413 -2.5851 23471TIP3 H225037 2.444 4.128 19.528 -0.5052 -2.3043 -2.1845 23472TIP3 OH225038 5.012 4.078 3.825 0.2517 0.1196 0.5687 23472TIP3 H125039 4.942 4.114 3.879 -1.1006 -0.7552 -0.5242 23472TIP3 H225040 5.075 4.043 3.887 -0.2983 0.9159 1.5887 23473TIP3 OH225041 2.621 10.877 21.741 0.4881 0.6538 -0.4674 23473TIP3 H125042 2.659 10.820 21.807 0.1103 1.2717 0.3096 23473TIP3 H225043 2.688 10.944 21.726 0.8714 0.1064 -1.2666 23474TIP3 OH225044 0.049 3.905 21.575 0.2480 -0.2085 -0.2844 23474TIP3 H125045 -0.023 3.844 21.593 0.6287 -0.8653 -0.9217 23474TIP3 H225046 0.048 3.965 21.649 -0.4961 -0.6500 0.0812 23475TIP3 OH225047 9.880 6.513 0.962 0.1963 0.0313 -0.9718 23475TIP3 H125048 9.816 6.519 0.892 1.0305 -0.4885 -1.7935 23475TIP3 H225049 9.857 6.585 1.022 0.0521 1.0934 -2.2562 23476TIP3 OH225050 5.901 4.547 21.977 -0.0053 -0.7027 -0.2992 23476TIP3 H125051 5.909 4.632 22.020 -3.0228 -0.6413 0.3724 23476TIP3 H225052 5.936 4.561 21.889 -1.7569 1.7546 -0.7105 23477TIP3 OH225053 10.372 10.438 19.557 -0.0634 0.8406 -0.3064 23477TIP3 H125054 10.279 10.462 19.553 -0.3802 -0.3063 -0.1327 23477TIP3 H225055 10.378 10.375 19.628 1.1081 1.9058 0.5868 23478TIP3 OH225056 0.713 4.188 21.604 0.1545 -0.1177 -0.4830 23478TIP3 H125057 0.635 4.175 21.657 0.9004 0.8574 0.8940 23478TIP3 H225058 0.720 4.282 21.592 0.9722 -0.2057 -0.8209 23479TIP3 OH225059 6.589 3.841 3.596 0.0918 0.5615 -0.0428 23479TIP3 H125060 6.619 3.931 3.610 0.4356 0.6209 -1.0849 23479TIP3 H225061 6.538 3.820 3.674 1.9118 0.8444 1.2805 23480TIP3 OH225062 9.457 0.056 1.035 0.4993 0.3986 -0.0522 23480TIP3 H125063 9.363 0.039 1.028 0.2407 1.3009 0.9615 23480TIP3 H225064 9.472 0.067 1.129 2.1299 -2.4735 0.1454 23481TIP3 OH225065 10.977 1.559 0.242 -0.1506 -1.0260 -0.5447 23481TIP3 H125066 10.943 1.595 0.160 -1.1948 -2.5778 -0.8370 23481TIP3 H225067 11.022 1.633 0.284 -2.3303 0.6510 -1.0098 23482TIP3 OH225068 9.338 9.806 1.579 0.1266 -0.1855 0.4439 23482TIP3 H125069 9.264 9.818 1.518 1.9507 1.2675 -1.6551 23482TIP3 H225070 9.344 9.890 1.625 -0.6445 -0.9591 2.0472 23483TIP3 OH225071 10.334 9.532 22.398 0.2424 0.7738 -0.2677 23483TIP3 H125072 10.416 9.557 22.355 0.2245 2.2257 0.5000 23483TIP3 H225073 10.271 9.523 22.327 1.2086 -1.0773 -0.9500 23484TIP3 OH225074 5.192 6.421 1.042 0.1265 0.4484 0.1924 23484TIP3 H125075 5.099 6.412 1.023 -0.0883 -1.0657 1.7552 23484TIP3 H225076 5.232 6.439 0.956 -1.3777 -0.6729 -0.7914 23485TIP3 OH225077 6.406 1.508 1.942 -0.0601 -0.1520 0.5407 23485TIP3 H125078 6.474 1.467 1.997 1.5629 -0.4711 -1.5738 23485TIP3 H225079 6.452 1.531 1.861 -1.9373 1.9620 -0.0149 23486TIP3 OH225080 2.213 2.652 0.219 -0.0412 0.1315 -0.2546 23486TIP3 H125081 2.250 2.693 0.297 0.9996 0.0967 -0.7089 23486TIP3 H225082 2.288 2.612 0.175 -0.4259 1.0745 -1.8389 23487TIP3 OH225083 1.312 8.795 20.530 0.0655 0.3157 -0.1745 23487TIP3 H125084 1.353 8.811 20.445 0.6119 -1.3160 -0.2485 23487TIP3 H225085 1.221 8.822 20.518 0.3837 1.1103 -0.9344 23488TIP3 OH225086 3.209 6.818 22.358 0.1324 0.1785 0.1861 23488TIP3 H125087 3.172 6.765 22.287 -0.7385 0.7932 0.1628 23488TIP3 H225088 3.152 6.895 22.362 0.1583 0.1413 1.5595 23489TIP3 OH225089 9.125 11.404 2.884 0.2259 0.3426 -0.2693 23489TIP3 H125090 9.203 11.397 2.940 0.6829 -0.2873 -0.9626 23489TIP3 H225091 9.145 11.348 2.809 -0.6136 0.7272 -0.7907 23490TIP3 OH225092 8.917 0.431 18.595 -0.0955 0.0582 0.4213 23490TIP3 H125093 8.879 0.518 18.584 -0.5163 -0.3536 -1.9929 23490TIP3 H225094 8.991 0.444 18.653 -1.4937 1.5946 1.9658 23491TIP3 OH225095 4.843 4.841 21.060 0.2743 0.3701 -0.0994 23491TIP3 H125096 4.913 4.904 21.049 -1.5365 2.1618 -2.4653 23491TIP3 H225097 4.884 4.756 21.042 2.2533 1.0431 0.9036 23492TIP3 OH225098 3.502 1.203 2.066 -0.2875 0.1381 0.3948 23492TIP3 H125099 3.483 1.127 2.121 1.6405 -0.4115 0.3780 23492TIP3 H225100 3.421 1.254 2.067 -2.3038 -2.7646 -1.0669 23493TIP3 OH225101 9.902 8.957 19.868 -0.0773 0.9229 -0.1350 23493TIP3 H125102 9.837 8.887 19.876 1.0019 -0.1657 -0.5341 23493TIP3 H225103 9.895 9.006 19.950 -1.5355 0.9670 -0.2594 23494TIP3 OH225104 5.048 6.544 21.108 0.0094 -0.3746 0.3735 23494TIP3 H125105 5.067 6.615 21.169 -1.7226 0.9060 -0.4626 23494TIP3 H225106 5.053 6.585 21.022 -0.5415 -1.3937 -0.1681 23495TIP3 OH225107 5.372 3.265 0.562 -0.1699 -0.3033 -0.0571 23495TIP3 H125108 5.344 3.174 0.552 -0.4876 -0.2968 0.6697 23495TIP3 H225109 5.301 3.307 0.610 -1.8026 1.2880 -3.5016 23496TIP3 OH225110 1.121 5.694 19.868 0.5105 0.4911 -0.4316 23496TIP3 H125111 1.072 5.646 19.935 -0.7643 -0.1586 -1.7716 23496TIP3 H225112 1.055 5.748 19.824 1.5745 2.0219 -0.2655 23497TIP3 OH225113 1.838 6.623 0.251 0.0728 -0.0604 -0.3941 23497TIP3 H125114 1.831 6.664 0.165 0.3546 -0.4108 -0.5841 23497TIP3 H225115 1.925 6.647 0.283 0.0006 0.0012 -0.2416 23498TIP3 OH225116 4.263 3.647 2.726 0.2433 -0.5228 0.2152 23498TIP3 H125117 4.238 3.688 2.808 3.3597 -2.7820 2.5226 23498TIP3 H225118 4.291 3.720 2.670 -0.2442 0.9320 1.7958 23499TIP3 OH225119 4.770 7.461 2.196 -0.1413 -0.0478 0.4631 23499TIP3 H125120 4.813 7.387 2.153 -0.0664 -1.5465 2.9040 23499TIP3 H225121 4.825 7.480 2.272 -0.6242 1.9905 0.3579 23500TIP3 OH225122 8.541 6.962 21.599 -0.8556 0.3273 -0.2293 23500TIP3 H125123 8.571 7.044 21.637 -0.9807 0.1610 0.2282 23500TIP3 H225124 8.619 6.926 21.556 -0.7452 0.5748 -0.2382 23501TIP3 OH225125 5.589 2.377 19.919 0.2408 -0.0007 -0.6467 23501TIP3 H125126 5.589 2.451 19.859 1.8171 0.4700 -0.0916 23501TIP3 H225127 5.585 2.417 20.006 0.6442 -0.5791 -0.3600 23502TIP3 OH225128 8.238 2.012 1.028 0.0377 -0.3909 0.2713 23502TIP3 H125129 8.156 1.965 1.041 0.2350 -0.5962 0.7806 23502TIP3 H225130 8.294 1.950 0.980 0.8367 -1.2860 2.2471 23503TIP3 OH225131 2.594 11.493 21.296 0.2328 0.5910 0.0400 23503TIP3 H125132 2.659 11.516 21.230 -0.5791 1.2349 -0.5575 23503TIP3 H225133 2.590 11.398 21.296 0.1384 0.5915 -0.9475 23504TIP3 OH225134 6.242 9.707 19.060 0.0078 0.4519 0.2988 23504TIP3 H125135 6.260 9.701 18.966 -1.1924 0.9175 0.0158 23504TIP3 H225136 6.184 9.632 19.077 0.4634 0.1951 0.7363 23505TIP3 OH225137 4.243 7.682 19.730 -0.1110 -0.2661 -0.3438 23505TIP3 H125138 4.240 7.684 19.825 0.6387 -1.2201 -0.2875 23505TIP3 H225139 4.159 7.720 19.703 -0.3097 0.0586 0.6865 23506TIP3 OH225140 9.420 0.165 3.186 -0.6310 -0.0509 0.0168 23506TIP3 H125141 9.474 0.094 3.151 -0.2109 1.1389 -1.9589 23506TIP3 H225142 9.465 0.245 3.158 -2.1690 0.9801 0.3515 23507TIP3 OH225143 3.459 1.391 21.085 -0.1222 -0.0471 0.5898 23507TIP3 H125144 3.507 1.404 21.167 1.1336 -1.1571 0.0570 23507TIP3 H225145 3.526 1.365 21.022 -0.4725 3.6629 -1.6396 23508TIP3 OH225146 1.240 9.622 3.232 -0.2224 -0.4598 -0.0358 23508TIP3 H125147 1.293 9.559 3.183 -0.5376 0.9078 -2.2580 23508TIP3 H225148 1.159 9.576 3.252 -0.9364 -0.4799 -2.6583 23509TIP3 OH225149 8.963 7.353 19.782 0.3509 0.2757 0.1790 23509TIP3 H125150 9.010 7.435 19.764 0.7063 1.1182 4.1452 23509TIP3 H225151 9.026 7.300 19.830 -0.8456 -1.1123 0.2585 23510TIP3 OH225152 9.316 9.902 18.938 0.1100 -0.5014 -0.3015 23510TIP3 H125153 9.303 9.848 19.016 -1.8217 0.4524 0.0973 23510TIP3 H225154 9.322 9.840 18.866 -0.5775 -1.2957 0.3184 23511TIP3 OH225155 0.652 3.541 22.145 0.4729 0.2631 -0.3083 23511TIP3 H125156 0.687 3.494 22.222 -0.0720 -0.7790 -0.6754 23511TIP3 H225157 0.721 3.534 22.079 -0.3236 -1.7413 -1.0129 23512TIP3 OH225158 2.473 9.057 21.795 -0.4124 0.4043 -0.1039 23512TIP3 H125159 2.460 9.102 21.878 -2.6302 -0.5414 0.1429 23512TIP3 H225160 2.417 9.104 21.734 -0.1555 0.0179 -0.6420 23513TIP3 OH225161 11.157 10.751 0.146 -0.1130 -0.2840 0.0998 23513TIP3 H125162 11.197 10.677 0.191 0.4558 -1.0805 -1.6164 23513TIP3 H225163 11.177 10.827 0.201 1.3555 -1.0829 0.7240 23514TIP3 OH225164 7.553 2.410 21.968 0.1886 -0.2536 -0.0025 23514TIP3 H125165 7.529 2.490 22.015 0.6166 0.3154 -0.7408 23514TIP3 H225166 7.561 2.344 22.037 -1.9129 -0.1129 0.4699 23515TIP3 OH225167 0.763 9.830 3.892 -0.4567 -0.1005 -0.3271 23515TIP3 H125168 0.688 9.815 3.951 0.1180 2.2724 1.1182 23515TIP3 H225169 0.751 9.919 3.861 0.6395 -0.4559 -1.8658 23516TIP3 OH225170 4.460 6.707 20.510 0.0700 0.1539 -0.0716 23516TIP3 H125171 4.371 6.716 20.543 0.0779 -0.9000 0.2777 23516TIP3 H225172 4.513 6.686 20.588 0.8788 2.1566 -0.0410 23517TIP3 OH225173 0.814 4.335 2.023 -0.3399 0.3468 -0.6966 23517TIP3 H125174 0.724 4.318 2.052 -0.2655 -1.3202 -1.3476 23517TIP3 H225175 0.844 4.252 1.986 1.8361 0.5551 0.4180 23518TIP3 OH225176 1.279 9.023 19.530 -0.3586 0.3703 -0.2934 23518TIP3 H125177 1.363 8.993 19.497 0.0645 0.3203 0.7960 23518TIP3 H225178 1.216 8.959 19.495 0.3129 -0.8067 0.5654 23519TIP3 OH225179 4.283 5.106 2.598 -0.5312 0.1748 -0.2425 23519TIP3 H125180 4.290 5.197 2.627 0.3093 0.1858 -0.4642 23519TIP3 H225181 4.300 5.109 2.504 -1.4976 -0.0952 -0.4427 23520TIP3 OH225182 11.475 11.069 0.557 0.1201 -0.2860 -0.4134 23520TIP3 H125183 11.562 11.053 0.519 -0.1495 -0.9000 -0.7956 23520TIP3 H225184 11.416 11.067 0.482 -0.1739 0.6054 -0.2129 23521TIP3 OH225185 3.408 11.162 20.511 -0.3098 0.1565 -0.3538 23521TIP3 H125186 3.418 11.069 20.487 -0.0370 0.0625 0.1203 23521TIP3 H225187 3.401 11.161 20.606 -2.2452 0.4513 -0.4675 23522TIP3 OH225188 10.295 11.434 0.496 0.1407 0.3632 0.1941 23522TIP3 H125189 10.271 11.455 0.587 0.7259 1.3443 0.1415 23522TIP3 H225190 10.331 11.345 0.501 -1.1774 -0.1656 0.6713 23523TIP3 OH225191 10.068 0.856 3.172 -0.0513 0.0383 -0.2106 23523TIP3 H125192 9.998 0.798 3.200 0.4467 -0.2688 0.4299 23523TIP3 H225193 10.144 0.830 3.225 0.5592 0.3274 -0.9155 23524TIP3 OH225194 10.540 8.504 22.483 0.2847 -0.2064 -0.4194 23524TIP3 H125195 10.570 8.456 22.405 2.0004 0.9511 -0.5214 23524TIP3 H225196 10.613 8.499 22.544 -0.2295 0.7009 0.2919 23525TIP3 OH225197 2.225 5.066 19.480 -0.8560 -0.3849 0.4769 23525TIP3 H125198 2.187 5.041 19.564 1.2112 -0.1337 1.5715 23525TIP3 H225199 2.288 5.135 19.502 -0.1550 -0.4051 -1.2633 23526TIP3 OH225200 10.511 5.687 2.914 0.6963 -0.2847 -0.1091 23526TIP3 H125201 10.539 5.757 2.855 3.1304 0.3056 1.6103 23526TIP3 H225202 10.591 5.643 2.940 -0.6145 -2.6368 0.2442 23527TIP3 OH225203 9.311 4.813 1.841 -0.1587 0.5596 0.2085 23527TIP3 H125204 9.311 4.872 1.917 1.8616 -0.8786 1.4274 23527TIP3 H225205 9.250 4.853 1.780 -0.9605 2.4291 2.1000 23528TIP3 OH225206 9.190 8.460 2.660 0.4820 0.3865 -0.1200 23528TIP3 H125207 9.244 8.394 2.618 0.6315 1.1043 -1.1007 23528TIP3 H225208 9.185 8.531 2.596 -2.3411 0.0002 -0.4440 23529TIP3 OH225209 7.416 2.853 1.721 0.5896 -0.0382 0.2136 23529TIP3 H125210 7.389 2.943 1.705 1.4970 0.4972 1.4650 23529TIP3 H225211 7.451 2.822 1.637 2.5824 1.6503 0.3553 23530TIP3 OH225212 5.184 1.337 20.325 0.0238 -0.2444 -0.0936 23530TIP3 H125213 5.176 1.401 20.255 -0.1045 0.7400 0.7891 23530TIP3 H225214 5.268 1.294 20.309 0.4564 0.6603 -0.2947 23531TIP3 OH225215 4.049 1.582 19.835 0.4954 -0.1570 0.4822 23531TIP3 H125216 3.988 1.548 19.770 -0.9692 -0.8326 2.1534 23531TIP3 H225217 4.133 1.540 19.813 -0.0827 -0.7916 -0.6073 23532TIP3 OH225218 10.574 3.674 2.779 -0.2759 -0.0425 -0.7096 23532TIP3 H125219 10.601 3.763 2.758 0.6128 0.7137 2.9562 23532TIP3 H225220 10.650 3.620 2.756 0.4112 0.6319 -0.1061 23533TIP3 OH225221 2.646 9.225 21.543 0.0745 0.2854 -0.0531 23533TIP3 H125222 2.664 9.146 21.493 1.8822 1.6785 -1.7851 23533TIP3 H225223 2.657 9.296 21.480 0.5727 2.0304 1.8861 23534TIP3 OH225224 4.896 2.742 1.566 0.0786 -0.0515 -0.1261 23534TIP3 H125225 4.853 2.825 1.544 0.1921 0.8688 2.7558 23534TIP3 H225226 4.830 2.675 1.544 -0.6625 0.9027 -0.9176 23535TIP3 OH225227 9.450 4.920 1.582 -0.0222 0.0364 -0.0839 23535TIP3 H125228 9.509 4.978 1.630 -0.4998 0.5906 -0.1510 23535TIP3 H225229 9.379 4.977 1.553 0.2750 -0.2725 -1.5082 23536TIP3 OH225230 6.176 7.652 22.262 -0.7043 0.1263 -0.0490 23536TIP3 H125231 6.088 7.622 22.243 -0.6911 -0.1370 0.3022 23536TIP3 H225232 6.168 7.703 22.343 -1.0648 2.7233 -1.6067 23537TIP3 OH225233 9.624 6.819 2.225 0.6306 0.1076 -0.3268 23537TIP3 H125234 9.660 6.751 2.282 -0.1734 -0.2860 -0.2865 23537TIP3 H225235 9.621 6.779 2.139 0.8574 0.3477 -0.4471 23538TIP3 OH225236 3.719 0.989 0.191 -0.0057 0.2379 -0.3298 23538TIP3 H125237 3.694 0.970 0.100 -1.6933 0.4866 0.0383 23538TIP3 H225238 3.646 0.953 0.243 1.1056 -0.2272 0.9566 23539TIP3 OH225239 4.247 0.865 1.978 -0.1114 -0.4120 -0.5967 23539TIP3 H125240 4.202 0.831 2.055 -0.5487 0.8292 -0.2720 23539TIP3 H225241 4.207 0.819 1.904 -1.2017 -0.0784 -0.2288 23540TIP3 OH225242 9.341 4.581 21.802 0.4767 0.1122 0.9873 23540TIP3 H125243 9.400 4.539 21.740 0.2444 -0.1374 0.9338 23540TIP3 H225244 9.398 4.635 21.857 0.3900 3.5471 -1.8831 23541TIP3 OH225245 1.193 9.867 19.373 -0.3385 0.5346 -0.2543 23541TIP3 H125246 1.278 9.826 19.358 -0.2461 1.2937 -2.0974 23541TIP3 H225247 1.130 9.799 19.354 -0.1653 0.2426 0.1944 23542TIP3 OH225248 1.314 2.186 19.919 0.3795 -0.3572 -0.0486 23542TIP3 H125249 1.283 2.163 19.832 1.1138 -2.7985 0.2501 23542TIP3 H225250 1.270 2.269 19.940 -1.4247 -0.7830 -1.8805 23543TIP3 OH225251 6.512 4.079 2.433 0.1709 -0.2012 -0.8094 23543TIP3 H125252 6.426 4.036 2.431 0.2858 -0.7520 1.9573 23543TIP3 H225253 6.492 4.173 2.434 -0.6716 -0.2881 2.1889 23544TIP3 OH225254 2.284 6.281 22.396 -0.0833 -0.2365 -0.3865 23544TIP3 H125255 2.288 6.204 22.453 2.3895 1.0875 1.4823 23544TIP3 H225256 2.371 6.286 22.356 0.5782 2.5175 1.0854 23545TIP3 OH225257 9.508 7.071 3.395 -0.0423 -0.3188 -0.3233 23545TIP3 H125258 9.523 6.977 3.403 0.3218 -0.4193 -1.8792 23545TIP3 H225259 9.445 7.079 3.323 0.4216 0.6499 -0.6386 23546TIP3 OH225260 10.188 9.692 19.575 -0.1704 -0.3254 -0.1893 23546TIP3 H125261 10.117 9.755 19.586 0.0776 0.1273 -1.0939 23546TIP3 H225262 10.191 9.675 19.480 -0.1738 -1.6236 0.0182 23547TIP3 OH225263 3.020 6.571 1.976 -0.4989 0.6676 0.5119 23547TIP3 H125264 3.060 6.613 2.052 -0.0644 -0.2990 0.8280 23547TIP3 H225265 3.041 6.629 1.903 0.6553 0.6572 0.8277 23548TIP3 OH225266 0.555 2.843 1.335 0.1553 0.4116 -0.2966 23548TIP3 H125267 0.552 2.810 1.424 -1.1263 0.2412 -0.3784 23548TIP3 H225268 0.562 2.765 1.280 1.0290 0.5206 -0.3441 23549TIP3 OH225269 2.561 9.873 0.719 -0.2637 0.1965 -0.0415 23549TIP3 H125270 2.624 9.904 0.654 -1.2928 1.0208 -0.6916 23549TIP3 H225271 2.504 9.813 0.671 -0.7415 0.4456 0.2033 23550TIP3 OH225272 11.453 1.890 2.896 -0.5591 0.1100 -0.1560 23550TIP3 H125273 11.381 1.948 2.868 -0.5437 0.3207 0.2239 23550TIP3 H225274 11.409 1.811 2.925 -0.6019 0.0387 -0.4138 23551TIP3 OH225275 5.579 2.297 21.594 0.7478 0.5724 0.0048 23551TIP3 H125276 5.646 2.231 21.615 1.5509 1.0191 -1.0109 23551TIP3 H225277 5.497 2.248 21.594 1.1321 -0.1060 0.7721 23552TIP3 OH225278 9.399 8.570 3.481 0.0225 0.0513 0.6363 23552TIP3 H125279 9.358 8.494 3.439 0.6599 0.8898 -1.6250 23552TIP3 H225280 9.400 8.548 3.574 -1.0733 -2.0933 0.2040 23553TIP3 OH225281 3.383 3.649 20.369 0.0270 0.1020 0.0394 23553TIP3 H125282 3.384 3.571 20.425 -0.8949 0.3409 0.3988 23553TIP3 H225283 3.470 3.651 20.330 0.4245 -0.5109 0.8615 23554TIP3 OH225284 2.923 2.131 0.235 -0.5498 0.4907 -0.4139 23554TIP3 H125285 2.893 2.115 0.145 1.8594 0.0096 -1.2201 23554TIP3 H225286 2.981 2.056 0.253 0.4548 1.5391 0.8316 23555TIP3 OH225287 10.808 10.131 1.476 -0.2855 0.1603 -0.4863 23555TIP3 H125288 10.793 10.047 1.432 0.3010 -0.4856 0.4952 23555TIP3 H225289 10.724 10.151 1.518 0.3063 -1.4272 1.6622 23556TIP3 OH225290 6.647 6.174 21.631 -0.0477 0.0724 0.2196 23556TIP3 H125291 6.563 6.149 21.593 0.0623 2.2524 -1.6680 23556TIP3 H225292 6.660 6.264 21.603 2.8348 -0.1284 0.6130 23557TIP3 OH225293 6.690 0.234 19.125 -0.2628 0.0871 -0.2235 23557TIP3 H125294 6.671 0.286 19.047 -0.2043 -2.1184 -1.7853 23557TIP3 H225295 6.635 0.156 19.117 0.4780 -0.6768 1.4313 23558TIP3 OH225296 9.394 2.679 21.615 0.5776 -0.1760 -0.0664 23558TIP3 H125297 9.331 2.737 21.573 -0.2160 0.2390 1.6160 23558TIP3 H225298 9.361 2.668 21.704 2.2679 -0.9005 0.5130 23559TIP3 OH225299 1.823 3.764 19.960 0.1316 0.7496 0.1270 23559TIP3 H125300 1.855 3.684 20.001 0.6432 0.0581 -1.5481 23559TIP3 H225301 1.729 3.750 19.950 0.4205 -0.3396 -1.5170 23560TIP3 OH225302 4.577 10.220 1.855 0.0686 0.2893 -0.0675 23560TIP3 H125303 4.638 10.276 1.808 1.3215 -0.4159 0.6776 23560TIP3 H225304 4.630 10.146 1.884 -0.4525 1.0332 3.0955 23561TIP3 OH225305 2.342 2.832 22.071 -0.6203 -0.2026 -0.1471 23561TIP3 H125306 2.363 2.900 22.007 0.3577 -1.0142 -0.7112 23561TIP3 H225307 2.246 2.829 22.072 -0.6716 0.9287 -0.3709 23562TIP3 OH225308 0.270 1.197 3.048 0.1894 0.4239 -0.0273 23562TIP3 H125309 0.281 1.181 2.954 -1.1984 1.8599 -0.4679 23562TIP3 H225310 0.313 1.281 3.063 -0.1306 0.4933 0.5063 23563TIP3 OH225311 8.808 9.003 1.033 -0.2040 0.0940 0.1571 23563TIP3 H125312 8.896 8.998 0.995 -0.8536 0.1449 -1.4524 23563TIP3 H225313 8.820 9.044 1.118 1.3060 0.2544 -0.1090 23564TIP3 OH225314 0.407 0.518 19.138 -0.0181 -0.2974 -0.2570 23564TIP3 H125315 0.487 0.568 19.132 -0.4055 0.4896 0.7599 23564TIP3 H225316 0.408 0.460 19.062 1.1069 0.2741 -0.6904 23565TIP3 OH225317 6.552 9.015 20.264 -0.5198 0.0244 0.4441 23565TIP3 H125318 6.571 8.934 20.310 -0.5177 -0.2772 -0.0829 23565TIP3 H225319 6.602 9.010 20.183 0.0103 0.8564 0.7054 23566TIP3 OH225320 10.675 7.730 19.215 0.2603 0.0077 -0.3502 23566TIP3 H125321 10.757 7.764 19.181 -0.9373 1.8889 -1.5498 23566TIP3 H225322 10.625 7.808 19.240 -0.9214 -1.1103 0.9802 23567TIP3 OH225323 4.323 5.880 19.063 -0.1373 0.3675 0.5951 23567TIP3 H125324 4.396 5.890 19.001 -0.1647 0.2875 0.5494 23567TIP3 H225325 4.253 5.933 19.025 -0.1728 0.2735 0.5267 23568TIP3 OH225326 2.297 1.826 2.732 -0.1251 0.1509 0.3927 23568TIP3 H125327 2.271 1.916 2.751 0.8558 0.5324 0.0456 23568TIP3 H225328 2.377 1.836 2.679 -0.4666 -0.9104 -0.3493 23569TIP3 OH225329 9.202 9.304 1.189 0.3514 -0.5939 -0.0672 23569TIP3 H125330 9.207 9.279 1.097 3.6100 -0.9613 0.1066 23569TIP3 H225331 9.259 9.381 1.196 -0.1008 -0.3763 1.6123 23570TIP3 OH225332 7.638 9.496 1.969 0.1211 0.5703 0.0071 23570TIP3 H125333 7.636 9.536 1.882 0.0763 -0.2540 -0.3812 23570TIP3 H225334 7.552 9.515 2.006 -0.3124 -0.1061 -0.6175 23571TIP3 OH225335 4.138 5.042 1.395 -0.1788 0.0964 0.3297 23571TIP3 H125336 4.105 4.956 1.422 0.1247 -0.4965 -1.0832 23571TIP3 H225337 4.159 5.031 1.302 -0.4347 1.7944 0.0391 23572TIP3 OH225338 5.836 7.712 17.041 -0.4825 0.1031 0.2935 23572TIP3 H125339 5.743 7.694 17.055 -1.1070 2.6920 0.0128 23572TIP3 H225340 5.849 7.701 16.947 -0.0665 -1.8176 0.5332 23573TIP3 OH225341 0.159 10.960 2.709 0.2174 -0.3380 -0.0135 23573TIP3 H125342 0.179 10.883 2.655 0.0163 -0.3762 -0.0357 23573TIP3 H225343 0.198 10.940 2.794 1.4521 0.1657 -0.4265 23574TIP3 OH225344 2.424 8.038 22.132 -0.5037 -0.6415 -0.0672 23574TIP3 H125345 2.368 8.057 22.056 0.6267 0.0440 -0.7716 23574TIP3 H225346 2.509 8.075 22.108 0.0452 -0.9672 1.2935 23575TIP3 OH225347 3.427 5.703 1.452 0.4733 0.5475 -0.2772 23575TIP3 H125348 3.461 5.712 1.363 1.5191 0.1318 0.0702 23575TIP3 H225349 3.413 5.609 1.463 0.8593 0.5414 0.1772 23576TIP3 OH225350 8.753 9.214 21.906 -0.3420 0.1591 0.1191 23576TIP3 H125351 8.768 9.235 21.999 0.2703 -2.7276 0.7671 23576TIP3 H225352 8.677 9.155 21.907 -0.5063 0.3307 -1.2594 23577TIP3 OH225353 10.884 9.827 3.247 0.0320 0.5859 0.1074 23577TIP3 H125354 10.936 9.797 3.172 -1.0300 2.8208 -1.6205 23577TIP3 H225355 10.949 9.846 3.314 1.0855 -0.7348 -0.4777 23578TIP3 OH225356 2.352 6.496 22.204 -0.8992 -0.0200 0.3994 23578TIP3 H125357 2.382 6.410 22.236 -0.1064 0.1237 0.0700 23578TIP3 H225358 2.407 6.559 22.250 0.0059 0.2082 -0.9126 23579TIP3 OH225359 2.730 0.402 19.704 -0.0286 -1.0515 0.5193 23579TIP3 H125360 2.727 0.384 19.610 -2.5682 -0.4759 0.4344 23579TIP3 H225361 2.717 0.317 19.745 -0.8515 -1.0333 0.3083 23580TIP3 OH225362 10.777 10.607 22.485 -0.5187 -0.3171 -0.4394 23580TIP3 H125363 10.837 10.581 22.555 -1.0569 1.0010 0.5412 23580TIP3 H225364 10.724 10.529 22.470 0.8002 -1.2111 -0.6958 23581TIP3 OH225365 2.906 0.930 20.797 0.4258 -0.2405 -0.4969 23581TIP3 H125366 2.863 0.846 20.816 -1.3951 0.2562 -2.1011 23581TIP3 H225367 2.907 0.935 20.702 1.5607 1.0727 -0.4427 23582TIP3 OH225368 9.948 8.663 21.625 0.2409 -0.1869 -0.4774 23582TIP3 H125369 10.035 8.680 21.662 0.0302 0.8460 -0.4413 23582TIP3 H225370 9.904 8.748 21.625 -1.5659 -1.0374 1.5179 23583TIP3 OH225371 9.254 10.754 20.478 -0.0187 -0.1789 -0.5837 23583TIP3 H125372 9.183 10.762 20.415 -1.2492 -2.5657 0.3654 23583TIP3 H225373 9.219 10.791 20.559 0.5433 0.3826 -0.5917 23584TIP3 OH225374 2.820 7.888 22.007 -0.0932 -0.0634 -0.5615 23584TIP3 H125375 2.741 7.940 21.994 0.2590 0.9418 0.9734 23584TIP3 H225376 2.808 7.810 21.952 -1.9433 0.2762 -0.6847 23585TIP3 OH225377 4.856 0.939 1.722 -0.3631 0.1472 -0.1049 23585TIP3 H125378 4.822 0.958 1.810 0.2333 -1.6763 0.5621 23585TIP3 H225379 4.783 0.960 1.663 -0.6399 1.7917 0.7563 23586TIP3 OH225380 2.371 6.599 3.038 -0.5773 -0.0481 -0.1779 23586TIP3 H125381 2.347 6.690 3.020 0.5034 0.2756 -0.0701 23586TIP3 H225382 2.460 6.590 3.004 0.4109 -0.2686 2.2333 23587TIP3 OH225383 0.125 2.159 18.762 0.5445 -0.2064 0.2727 23587TIP3 H125384 0.207 2.201 18.787 0.1810 0.4273 0.4115 23587TIP3 H225385 0.068 2.231 18.736 -0.6488 -0.4466 2.0794 23588TIP3 OH225386 0.787 10.870 2.966 -0.0724 -0.0619 -0.3338 23588TIP3 H125387 0.727 10.827 3.027 1.6127 -0.4735 1.0958 23588TIP3 H225388 0.731 10.930 2.917 -1.3901 1.2331 2.4682 23589TIP3 OH225389 9.611 11.241 19.746 0.0044 0.5848 -0.1613 23589TIP3 H125390 9.571 11.158 19.719 0.3710 -0.2516 1.7207 23589TIP3 H225391 9.642 11.280 19.664 -1.1785 -0.5878 -1.2189 23590TIP3 OH225392 3.924 0.582 1.758 -0.0975 -0.0395 0.1865 23590TIP3 H125393 3.877 0.597 1.840 -0.6636 -0.8593 0.0244 23590TIP3 H225394 3.884 0.644 1.696 0.2632 0.5087 0.5013 23591TIP3 OH225395 7.245 5.554 2.117 -0.1273 -0.2416 0.1785 23591TIP3 H125396 7.301 5.489 2.160 0.3597 -1.0730 -1.5808 23591TIP3 H225397 7.156 5.528 2.140 0.0308 -1.9225 -0.8917 23592TIP3 OH225398 3.671 8.921 2.406 -0.1041 0.2952 -0.4322 23592TIP3 H125399 3.602 8.975 2.369 0.0397 -0.0323 -1.2082 23592TIP3 H225400 3.644 8.906 2.496 0.5607 2.8432 0.2707 23593TIP3 OH225401 5.229 4.948 0.797 0.5787 0.1694 0.4586 23593TIP3 H125402 5.197 4.971 0.709 1.3313 -1.3069 -0.2470 23593TIP3 H225403 5.150 4.936 0.849 0.1264 1.5931 0.1498 23594TIP3 OH225404 11.051 0.141 21.942 0.1180 -0.0319 0.1020 23594TIP3 H125405 10.989 0.127 22.014 1.3424 -0.8109 1.0445 23594TIP3 H225406 11.076 0.233 21.950 -1.0837 0.3660 -0.4508 23595TIP3 OH225407 7.106 6.285 4.388 -0.4468 0.0447 0.3150 23595TIP3 H125408 7.144 6.348 4.449 1.7187 -0.4664 -0.4038 23595TIP3 H225409 7.127 6.199 4.426 1.5438 -0.2996 -1.3773 23596TIP3 OH225410 8.994 9.052 20.448 -0.1040 0.5362 0.1555 23596TIP3 H125411 8.981 9.115 20.378 1.4799 -0.1470 -0.8059 23596TIP3 H225412 9.075 9.080 20.491 -0.1694 -0.0044 0.6458 23597TIP3 OH225413 11.352 4.865 19.865 0.4539 0.2955 0.9069 23597TIP3 H125414 11.424 4.842 19.806 0.5111 -0.8918 1.4221 23597TIP3 H225415 11.365 4.959 19.882 0.1831 0.8067 -1.2889 23598TIP3 OH225416 2.311 0.293 2.606 0.4155 -0.1622 0.0144 23598TIP3 H125417 2.294 0.296 2.512 0.7767 -1.4019 -0.1066 23598TIP3 H225418 2.360 0.374 2.624 -0.9235 0.8293 -0.5650 23599TIP3 OH225419 4.665 3.901 2.747 -0.0285 -0.3946 0.3172 23599TIP3 H125420 4.659 3.808 2.766 1.4140 -0.4387 0.6356 23599TIP3 H225421 4.678 3.943 2.832 0.4603 -0.0263 0.0705 23600TIP3 OH225422 9.222 8.238 1.759 0.1524 0.1140 0.3953 23600TIP3 H125423 9.162 8.293 1.709 1.6779 2.8421 1.3491 23600TIP3 H225424 9.281 8.201 1.693 -1.8183 -1.8051 -0.4329 23601TIP3 OH225425 7.753 9.294 3.086 -0.0313 -0.0518 0.7565 23601TIP3 H125426 7.743 9.319 2.994 -0.3268 1.0311 1.0599 23601TIP3 H225427 7.712 9.208 3.093 1.2690 -0.8140 -0.4114 23602TIP3 OH225428 8.618 8.597 0.748 -0.0930 -0.2103 -0.4675 23602TIP3 H125429 8.710 8.621 0.758 0.1026 -0.6184 -1.2005 23602TIP3 H225430 8.592 8.564 0.833 -0.7377 3.6691 1.0733 23603TIP3 OH225431 3.789 1.845 20.033 -0.6583 -0.1007 0.3142 23603TIP3 H125432 3.792 1.770 20.093 0.8107 -0.4700 -0.1732 23603TIP3 H225433 3.702 1.883 20.046 -1.0918 -1.3450 1.2320 23604TIP3 OH225434 8.987 3.966 2.249 0.0852 -0.0140 -0.2298 23604TIP3 H125435 8.955 3.915 2.323 0.3039 1.1736 0.7091 23604TIP3 H225436 8.924 4.037 2.239 0.9992 0.8694 0.0066 23605TIP3 OH225437 10.349 3.148 19.281 0.8685 -0.7899 0.3650 23605TIP3 H125438 10.386 3.224 19.325 0.0565 0.7971 -1.5583 23605TIP3 H225439 10.421 3.112 19.230 0.5371 0.6442 -1.2073 23606TIP3 OH225440 0.676 5.131 21.994 -0.0261 0.5388 -0.8864 23606TIP3 H125441 0.601 5.186 22.015 -0.5772 -0.8076 0.9275 23606TIP3 H225442 0.751 5.191 21.994 -0.7881 1.5188 -0.4324 23607TIP3 OH225443 9.268 3.711 2.769 -0.3409 0.0427 0.3636 23607TIP3 H125444 9.305 3.666 2.694 1.1499 1.8784 -0.0921 23607TIP3 H225445 9.339 3.715 2.833 0.1191 2.8736 -0.1797 23608TIP3 OH225446 3.078 7.396 19.773 -0.0478 -0.0096 -0.3628 23608TIP3 H125447 3.110 7.437 19.853 0.1089 1.1853 -1.0270 23608TIP3 H225448 2.984 7.413 19.773 -0.1467 -0.5215 -0.1524 23609TIP3 OH225449 5.010 1.286 2.812 0.0810 0.1483 -0.4406 23609TIP3 H125450 4.982 1.195 2.820 -1.4831 0.6575 0.4005 23609TIP3 H225451 5.080 1.296 2.877 -0.1498 -0.3101 -0.1187 23610TIP3 OH225452 7.134 8.940 21.168 -0.0987 -0.4459 -0.4435 23610TIP3 H125453 7.060 8.995 21.143 0.4763 0.6838 0.2781 23610TIP3 H225454 7.178 8.920 21.085 0.6635 1.6304 -0.5939 23611TIP3 OH225455 7.817 0.651 21.336 -0.0271 0.1938 0.1804 23611TIP3 H125456 7.867 0.635 21.256 -0.1530 -0.2074 0.1800 23611TIP3 H225457 7.764 0.572 21.348 0.2380 0.1070 0.8392 23612TIP3 OH225458 8.382 3.429 2.036 0.2514 -0.0899 0.4445 23612TIP3 H125459 8.347 3.365 1.975 -2.5780 0.6826 1.0747 23612TIP3 H225460 8.470 3.449 2.003 -0.1355 -1.6541 -1.7659 23613TIP3 OH225461 8.151 8.851 19.071 0.0507 -0.2704 0.3726 23613TIP3 H125462 8.118 8.854 18.981 2.3718 -0.4272 -0.5438 23613TIP3 H225463 8.120 8.933 19.110 0.2151 0.4859 -1.0210 23614TIP3 OH225464 5.647 4.575 0.727 0.3038 -0.1066 -0.6814 23614TIP3 H125465 5.552 4.576 0.720 0.3931 0.9479 -2.1451 23614TIP3 H225466 5.671 4.483 0.712 -0.3797 -0.0436 -2.3351 23615TIP3 OH225467 5.853 9.793 1.080 0.1350 0.0688 -0.0813 23615TIP3 H125468 5.781 9.855 1.093 -0.1082 -0.0499 -0.8559 23615TIP3 H225469 5.916 9.840 1.027 0.5226 0.0811 0.3798 23616TIP3 OH225470 9.288 4.277 21.718 0.1831 0.4023 -0.0278 23616TIP3 H125471 9.348 4.224 21.665 -0.1032 0.2894 -0.2403 23616TIP3 H225472 9.297 4.243 21.806 -0.0709 -0.0699 -0.1799 23617TIP3 OH225473 10.229 10.476 19.941 -0.2902 0.4781 -0.0120 23617TIP3 H125474 10.167 10.405 19.955 0.0886 0.1895 0.2409 23617TIP3 H225475 10.311 10.432 19.919 -0.5998 0.8871 -2.2013 23618TIP3 OH225476 2.763 5.691 19.827 0.0576 -0.4394 0.0141 23618TIP3 H125477 2.676 5.663 19.801 -0.1577 0.4680 -0.2772 23618TIP3 H225478 2.754 5.718 19.919 -0.2483 0.7671 -0.3572 23619TIP3 OH225479 2.993 7.861 20.060 0.6192 -0.0895 0.3446 23619TIP3 H125480 3.081 7.833 20.033 0.6722 0.4873 -0.1176 23619TIP3 H225481 2.938 7.843 19.984 0.2124 -1.0047 0.8523 23620TIP3 OH225482 3.921 6.244 3.832 0.2659 -0.1602 0.0813 23620TIP3 H125483 3.870 6.163 3.835 -1.7659 1.0920 2.2388 23620TIP3 H225484 4.012 6.216 3.843 -0.3386 -2.1585 0.3024 23621TIP3 OH225485 7.653 3.190 3.285 -0.1173 0.0175 -0.3820 23621TIP3 H125486 7.667 3.099 3.312 0.0603 0.2988 0.4941 23621TIP3 H225487 7.588 3.184 3.214 0.3886 -0.8407 -0.7868 23622TIP3 OH225488 2.644 1.417 22.320 0.1038 0.0386 0.0531 23622TIP3 H125489 2.706 1.397 22.390 1.3162 0.1039 -0.9606 23622TIP3 H225490 2.691 1.395 22.240 -2.3574 -3.2847 -0.7367 23623TIP3 OH225491 10.117 7.987 3.533 0.4411 0.0544 0.0735 23623TIP3 H125492 10.046 7.930 3.502 0.6484 -0.0465 -0.2253 23623TIP3 H225493 10.074 8.050 3.591 0.3625 -0.9946 1.1667 23624TIP3 OH225494 0.966 5.073 0.517 0.4466 0.0598 -0.2251 23624TIP3 H125495 1.023 5.098 0.444 -0.1250 -1.2685 -1.1522 23624TIP3 H225496 0.919 5.154 0.538 0.1966 0.3426 -1.7195 23625TIP3 OH225497 4.227 7.454 1.423 0.1814 -0.0684 -0.3858 23625TIP3 H125498 4.250 7.447 1.516 -1.5362 1.1903 0.1773 23625TIP3 H225499 4.276 7.530 1.391 0.3774 -0.1913 -0.3774 23626TIP3 OH225500 1.933 8.995 19.519 0.2592 -0.4567 -0.0482 23626TIP3 H125501 1.893 8.908 19.508 -1.7562 0.4254 -0.0626 23626TIP3 H225502 1.928 9.012 19.613 0.4686 -0.2531 -0.0736 23627TIP3 OH225503 1.490 4.924 2.654 0.7245 -0.2154 0.0340 23627TIP3 H125504 1.471 4.994 2.592 -0.1332 -0.4409 0.0223 23627TIP3 H225505 1.414 4.865 2.648 2.5567 -2.5682 -1.8630 23628TIP3 OH225506 11.073 1.193 4.173 0.1904 -0.6155 0.1881 23628TIP3 H125507 11.080 1.288 4.163 -1.3409 -0.6939 -2.5395 23628TIP3 H225508 11.141 1.158 4.115 -2.1137 -1.1079 -2.4178 23629TIP3 OH225509 3.539 9.235 3.212 0.0922 0.3287 -1.0735 23629TIP3 H125510 3.534 9.313 3.267 -1.3552 -0.1031 -0.5400 23629TIP3 H225511 3.452 9.228 3.172 0.2487 -0.9023 -1.2419 23630TIP3 OH225512 9.364 10.764 20.880 0.7279 -0.0628 0.0298 23630TIP3 H125513 9.281 10.780 20.835 0.2232 0.2274 1.0408 23630TIP3 H225514 9.422 10.833 20.848 0.2662 0.3631 0.1005 23631TIP3 OH225515 11.081 10.107 21.134 -0.1711 0.2164 -0.1123 23631TIP3 H125516 11.041 10.152 21.208 0.6026 -0.3790 0.6932 23631TIP3 H225517 11.149 10.168 21.104 1.5920 -0.7579 1.6433 23632TIP3 OH225518 2.956 11.049 0.638 -0.3954 -0.0236 -0.1742 23632TIP3 H125519 2.862 11.065 0.633 -0.5628 -0.8445 0.1125 23632TIP3 H225520 2.980 11.077 0.727 0.0322 2.0548 -0.8895 23633TIP3 OH225521 5.668 5.816 2.820 0.2801 0.4339 -0.4995 23633TIP3 H125522 5.732 5.784 2.757 0.4648 1.3448 -0.7972 23633TIP3 H225523 5.698 5.905 2.841 -0.2234 0.4278 0.2606 23634TIP3 OH225524 8.084 3.857 2.314 -0.1878 0.2010 -0.6041 23634TIP3 H125525 8.179 3.866 2.314 -0.2721 1.2326 -0.6118 23634TIP3 H225526 8.063 3.826 2.402 0.1105 0.4772 -0.4340 23635TIP3 OH225527 3.421 2.428 22.490 1.0861 -0.6581 0.2543 23635TIP3 H125528 3.388 2.379 22.565 -0.7201 -0.6919 -0.5009 23635TIP3 H225529 3.344 2.442 22.435 1.9654 1.1861 -0.5910 23636TIP3 OH225530 0.395 5.476 21.131 -0.2060 -0.2529 0.0101 23636TIP3 H125531 0.360 5.432 21.054 -0.1326 0.1082 -0.2311 23636TIP3 H225532 0.319 5.499 21.184 -0.3207 0.2898 -0.3819 23637TIP3 OH225533 6.560 1.481 18.687 0.1480 -0.5422 0.4238 23637TIP3 H125534 6.646 1.523 18.687 0.8284 -1.8639 1.0472 23637TIP3 H225535 6.574 1.399 18.734 -1.4986 -0.7141 0.6621 23638TIP3 OH225536 11.049 10.873 1.873 -0.5077 -0.2374 -0.4681 23638TIP3 H125537 11.055 10.784 1.907 -0.1268 -0.8834 -2.1480 23638TIP3 H225538 11.128 10.917 1.904 -1.2710 -0.0834 1.3768 23639TIP3 OH225539 7.311 10.254 1.803 0.6332 -0.1302 -0.2105 23639TIP3 H125540 7.331 10.215 1.888 0.3761 2.1762 0.9784 23639TIP3 H225541 7.395 10.259 1.758 1.2998 1.1954 1.0906 23640TIP3 OH225542 6.932 8.574 21.651 -0.0342 0.0858 0.2952 23640TIP3 H125543 6.884 8.551 21.730 -0.8004 2.5075 0.6333 23640TIP3 H225544 7.006 8.626 21.682 0.9541 -0.8156 -0.4629 23641TIP3 OH225545 1.950 9.934 3.023 0.5419 -0.0852 -0.3493 23641TIP3 H125546 1.898 9.929 3.104 1.6803 2.2048 0.6135 23641TIP3 H225547 2.001 9.853 3.022 -0.4758 -0.7643 0.5106 23642TIP3 OH225548 1.512 10.181 21.519 -0.0519 -0.4500 0.1532 23642TIP3 H125549 1.426 10.150 21.544 0.1597 -1.4499 -0.3043 23642TIP3 H225550 1.506 10.195 21.424 0.0091 0.4197 0.2690 23643TIP3 OH225551 4.329 2.556 21.762 0.3470 -0.2456 0.3858 23643TIP3 H125552 4.299 2.637 21.721 1.1745 0.5739 1.3468 23643TIP3 H225553 4.249 2.507 21.782 -0.2079 0.7082 0.5498 23644TIP3 OH225554 10.613 3.781 19.657 -0.0701 -0.1057 0.2903 23644TIP3 H125555 10.634 3.730 19.579 -2.5769 -1.3104 0.3008 23644TIP3 H225556 10.695 3.826 19.679 1.4413 -1.8067 -1.4528 23645TIP3 OH225557 6.200 4.060 22.482 0.7649 0.1995 -0.3277 23645TIP3 H125558 6.285 4.066 22.526 0.2648 -0.3375 0.7807 23645TIP3 H225559 6.136 4.080 22.551 -0.0705 -1.0301 -0.7077 23646TIP3 OH225560 8.916 7.817 3.043 -0.0642 -0.2104 -0.1991 23646TIP3 H125561 8.993 7.870 3.025 0.1081 -0.2905 0.3162 23646TIP3 H225562 8.860 7.831 2.966 0.1381 0.4223 -0.2374 23647TIP3 OH225563 1.114 3.557 3.615 0.0124 0.3737 -0.2989 23647TIP3 H125564 1.113 3.541 3.710 -0.1468 -2.1286 -0.6579 23647TIP3 H225565 1.041 3.618 3.600 1.9862 3.4245 1.4990 23648TIP3 OH225566 10.688 6.368 21.874 0.1732 -0.5764 0.2046 23648TIP3 H125567 10.640 6.433 21.824 -0.3306 -0.7314 0.4825 23648TIP3 H225568 10.780 6.394 21.865 0.0460 -0.3137 -0.3723 23649TIP3 OH225569 0.791 1.570 3.829 0.4841 0.5395 -0.2108 23649TIP3 H125570 0.882 1.599 3.827 0.4266 1.0264 1.8913 23649TIP3 H225571 0.783 1.523 3.912 -1.7643 2.5950 0.8358 23650TIP3 OH225572 2.569 4.570 2.401 0.0076 0.1280 0.0728 23650TIP3 H125573 2.513 4.499 2.432 1.2964 -1.6920 -1.5365 23650TIP3 H225574 2.552 4.575 2.308 3.2040 -1.2926 -0.7335 23651TIP3 OH225575 3.155 5.600 1.297 -0.0192 0.1988 0.3820 23651TIP3 H125576 3.088 5.641 1.352 0.2198 1.5248 -0.2665 23651TIP3 H225577 3.139 5.636 1.209 -0.3068 -1.7546 -0.4091 23652TIP3 OH225578 5.041 2.760 21.609 -0.4064 -0.1528 0.0474 23652TIP3 H125579 5.115 2.710 21.576 -0.8989 -1.3561 0.7058 23652TIP3 H225580 5.038 2.739 21.702 -1.0581 0.5574 0.1962 23653TIP3 OH225581 2.558 8.895 3.871 0.0952 -0.3977 -0.0623 23653TIP3 H125582 2.572 8.802 3.885 -0.7357 -0.7772 -1.5637 23653TIP3 H225583 2.551 8.905 3.776 -0.9854 1.0160 0.1265 23654TIP3 OH225584 3.114 2.185 21.360 -0.8194 -0.3357 0.0724 23654TIP3 H125585 3.127 2.228 21.275 -1.3528 -1.7582 -0.7594 23654TIP3 H225586 3.089 2.257 21.419 0.2849 0.7973 -0.7775 23655TIP3 OH225587 10.297 5.754 21.516 -0.2710 -0.7186 0.5628 23655TIP3 H125588 10.235 5.817 21.479 0.9689 0.2810 0.0723 23655TIP3 H225589 10.331 5.798 21.594 2.2613 0.3207 -0.9707 23656TIP3 OH225590 3.896 9.045 3.138 0.2135 -0.3334 -0.2841 23656TIP3 H125591 3.823 8.985 3.156 -0.9243 0.8045 -0.8882 23656TIP3 H225592 3.929 9.068 3.225 -1.0044 0.1165 0.0883 23657TIP3 OH225593 2.416 2.417 22.337 0.4473 0.0980 0.1418 23657TIP3 H125594 2.486 2.465 22.380 1.9264 -0.9218 -0.9921 23657TIP3 H225595 2.458 2.335 22.308 -1.3744 -0.8240 -0.0309 23658TIP3 OH225596 5.674 7.130 0.393 0.6739 0.2981 0.1421 23658TIP3 H125597 5.636 7.106 0.478 0.5443 -0.4427 -0.1141 23658TIP3 H225598 5.632 7.213 0.370 2.3595 1.6843 1.8350 23659TIP3 OH225599 2.068 1.328 0.399 0.5216 0.1813 -0.5538 23659TIP3 H125600 2.023 1.301 0.479 1.0244 0.4097 -0.1814 23659TIP3 H225601 2.047 1.261 0.335 -0.0042 0.0689 -0.2709 23660TIP3 OH225602 6.769 4.237 2.980 -0.3045 0.1559 0.5237 23660TIP3 H125603 6.847 4.214 3.031 -1.3080 0.1766 2.1385 23660TIP3 H225604 6.705 4.169 3.002 -1.2650 1.0285 0.5168 23661TIP3 OH225605 6.002 8.069 0.282 -0.4705 0.0058 0.4893 23661TIP3 H125606 5.948 8.036 0.211 -0.0422 1.5681 -0.6074 23661TIP3 H225607 6.003 7.998 0.346 -0.7142 -1.5314 -1.1322 23662TIP3 OH225608 0.692 6.118 19.672 0.7559 -0.2732 -1.0971 23662TIP3 H125609 0.699 6.175 19.749 1.1857 1.1605 -2.1570 23662TIP3 H225610 0.713 6.031 19.705 -0.1735 0.1052 0.6357 23663TIP3 OH225611 4.469 4.547 3.084 -0.1324 -0.1319 0.1827 23663TIP3 H125612 4.539 4.610 3.066 -0.3880 0.2333 0.4532 23663TIP3 H225613 4.390 4.600 3.090 -0.4593 -0.5606 -0.2709 23664TIP3 OH225614 9.164 10.213 2.166 -0.3706 -0.3295 0.2160 23664TIP3 H125615 9.084 10.181 2.206 0.5705 -0.4702 2.0658 23664TIP3 H225616 9.204 10.268 2.233 0.1288 1.3428 -1.3852 23665TIP3 OH225617 9.033 0.669 21.155 0.4863 -0.0224 0.2555 23665TIP3 H125618 8.964 0.626 21.204 -0.5574 0.9616 -0.3177 23665TIP3 H225619 9.088 0.711 21.222 -0.0742 0.0788 0.6534 23666TIP3 OH225620 8.168 8.603 19.749 -0.4054 -0.1071 0.3670 23666TIP3 H125621 8.176 8.587 19.655 0.3083 -0.1813 0.4349 23666TIP3 H225622 8.172 8.516 19.789 -0.1069 -0.0352 0.4997 23667TIP3 OH225623 4.499 7.240 0.793 0.3943 0.0399 -0.5490 23667TIP3 H125624 4.589 7.272 0.800 0.4134 -0.2068 0.4609 23667TIP3 H225625 4.487 7.185 0.870 -1.3895 1.9916 0.6799 23668TIP3 OH225626 7.861 10.373 21.932 -0.3322 -0.2065 0.2669 23668TIP3 H125627 7.952 10.401 21.920 -0.2966 -1.3334 -3.1502 23668TIP3 H225628 7.868 10.285 21.969 -0.0457 -0.0971 0.4738 23669TIP3 OH225629 9.062 2.217 21.615 -0.1949 -0.3014 0.3163 23669TIP3 H125630 8.988 2.225 21.676 0.5497 -3.8331 1.9560 23669TIP3 H225631 9.092 2.127 21.626 1.2670 -0.5485 -3.9476 23670TIP3 OH225632 10.461 11.449 0.241 0.3925 -0.1309 -0.1451 23670TIP3 H125633 10.438 11.528 0.191 -0.2637 -0.2622 -0.0618 23670TIP3 H225634 10.466 11.380 0.175 0.0429 -0.2016 -0.0994 23671TIP3 OH225635 2.583 7.049 20.141 -0.2696 -0.3747 0.2403 23671TIP3 H125636 2.564 6.962 20.107 -0.5947 -0.9084 1.6963 23671TIP3 H225637 2.607 7.101 20.064 3.2986 -2.5716 -0.3363 23672TIP3 OH225638 5.421 3.047 19.542 -0.0649 0.2911 -0.6432 23672TIP3 H125639 5.349 3.026 19.483 -0.4333 -1.8006 0.4564 23672TIP3 H225640 5.385 3.112 19.602 -1.0666 -0.7437 -0.0948 23673TIP3 OH225641 10.841 3.507 2.417 -0.1952 -0.2254 -0.5088 23673TIP3 H125642 10.786 3.519 2.495 -1.6010 -1.2318 -1.2941 23673TIP3 H225643 10.928 3.489 2.452 -0.1787 1.9762 0.7776 23674TIP3 OH225644 2.841 1.025 22.465 0.6814 0.1793 0.1971 23674TIP3 H125645 2.747 1.036 22.449 0.7734 0.6732 -0.0072 23674TIP3 H225646 2.845 0.963 22.538 0.1465 1.4116 1.3128 23675TIP3 OH225647 7.412 0.005 0.116 -0.0909 0.0022 0.0071 23675TIP3 H125648 7.392 0.097 0.135 0.1067 0.1305 -0.3880 23675TIP3 H225649 7.426 0.003 0.021 3.1399 0.2066 0.3571 23676TIP3 OH225650 7.121 10.460 19.786 -0.3767 -0.1758 0.8324 23676TIP3 H125651 7.066 10.514 19.843 -0.1301 1.4546 -0.4025 23676TIP3 H225652 7.169 10.523 19.732 0.2985 -1.6285 -0.3380 23677TIP3 OH225653 9.917 11.311 0.667 0.0466 0.5119 0.1995 23677TIP3 H125654 9.932 11.264 0.749 -0.0153 0.3466 0.1156 23677TIP3 H225655 9.868 11.250 0.612 -1.5106 1.2525 0.6870 23678TIP3 OH225656 6.480 8.463 20.089 -0.5488 0.4235 0.1561 23678TIP3 H125657 6.496 8.415 20.008 0.8946 -1.1235 1.2936 23678TIP3 H225658 6.386 8.483 20.086 -0.7262 -0.4395 -1.4358 23679TIP3 OH225659 11.016 5.625 2.919 -0.1999 -0.3745 -0.8346 23679TIP3 H125660 10.922 5.637 2.904 0.0180 2.0454 -0.5440 23679TIP3 H225661 11.022 5.599 3.011 -0.4992 1.5698 -0.2264 23680TIP3 OH225662 9.180 4.105 19.958 -0.3098 0.1939 0.1061 23680TIP3 H125663 9.134 4.022 19.973 3.1060 -1.8706 0.1092 23680TIP3 H225664 9.166 4.124 19.866 0.4914 -1.5190 -0.4044 23681TIP3 OH225665 11.126 6.753 0.145 0.1859 -0.3353 -0.4329 23681TIP3 H125666 11.062 6.756 0.074 -1.8027 0.7597 1.2665 23681TIP3 H225667 11.153 6.662 0.151 -2.4605 -1.1830 -0.2485 23682TIP3 OH225668 7.139 9.598 1.197 -0.6526 0.0086 0.4717 23682TIP3 H125669 7.045 9.615 1.206 -0.8330 0.2419 -1.4000 23682TIP3 H225670 7.148 9.561 1.109 1.0687 0.4653 0.4217 23683TIP3 OH225671 8.170 2.217 21.855 1.2095 -0.1718 0.0854 23683TIP3 H125672 8.206 2.181 21.935 0.4555 1.0455 1.0185 23683TIP3 H225673 8.238 2.275 21.822 0.6420 1.1802 1.1842 23684TIP3 OH225674 3.216 7.963 2.527 -0.3097 -0.2848 -0.1551 23684TIP3 H125675 3.228 7.869 2.509 0.8882 -0.4002 1.0773 23684TIP3 H225676 3.257 8.007 2.452 -0.3468 -0.7473 -0.4508 23685TIP3 OH225677 6.052 9.031 1.383 -0.1721 -0.1723 -0.3393 23685TIP3 H125678 6.061 9.062 1.473 1.1699 -1.4033 -0.0130 23685TIP3 H225679 6.085 9.102 1.329 -2.2681 1.1570 -0.0085 23686TIP3 OH225680 7.352 11.572 21.840 0.3283 0.0223 0.3387 23686TIP3 H125681 7.285 11.612 21.784 1.5288 2.1261 0.2741 23686TIP3 H225682 7.411 11.529 21.778 0.0699 -0.2001 0.2438 23687TIP3 OH225683 2.444 3.443 20.234 0.1096 0.4231 0.0511 23687TIP3 H125684 2.426 3.529 20.195 1.1528 0.3787 -0.5539 23687TIP3 H225685 2.537 3.429 20.219 0.4271 0.1070 1.9886 23688TIP3 OH225686 4.585 6.047 20.375 0.3988 0.1959 0.4641 23688TIP3 H125687 4.578 6.128 20.324 2.3216 -0.6251 -1.2387 23688TIP3 H225688 4.654 6.065 20.439 0.7068 -0.0363 0.1990 23689TIP3 OH225689 5.623 0.269 20.500 -0.0908 -0.0710 -0.6810 23689TIP3 H125690 5.703 0.225 20.528 -0.5062 -0.7903 -0.5950 23689TIP3 H225691 5.616 0.248 20.406 -0.7303 -0.9000 -0.4545 23690TIP3 OH225692 2.314 10.026 0.743 0.3168 -0.1178 -0.1935 23690TIP3 H125693 2.252 9.954 0.753 0.0629 0.3364 2.2136 23690TIP3 H225694 2.400 9.984 0.745 0.1393 -0.5076 -0.6825 23691TIP3 OH225695 1.972 9.770 19.879 0.1445 0.0447 -0.2241 23691TIP3 H125696 1.896 9.713 19.873 -1.8829 2.1386 2.5406 23691TIP3 H225697 1.957 9.838 19.814 0.8026 -0.6427 -1.1278 23692TIP3 OH225698 4.326 5.336 20.669 -0.2281 -0.1490 0.4242 23692TIP3 H125699 4.405 5.366 20.625 0.8244 0.4069 2.5396 23692TIP3 H225700 4.258 5.397 20.641 -0.0576 -0.8894 -1.7483 23693TIP3 OH225701 4.631 4.941 21.210 -0.8848 -0.3831 -0.4112 23693TIP3 H125702 4.637 4.866 21.269 -2.2935 -2.1758 -2.3918 23693TIP3 H225703 4.693 4.921 21.140 1.6223 2.2488 0.8248 23694TIP3 OH225704 6.041 10.531 20.069 0.2859 0.5086 0.5485 23694TIP3 H125705 6.095 10.583 20.009 -0.8197 1.3184 0.2218 23694TIP3 H225706 6.104 10.477 20.117 1.2688 0.4383 -0.7555 23695TIP3 OH225707 0.662 3.000 1.715 0.1508 -0.1848 0.0059 23695TIP3 H125708 0.758 3.011 1.714 0.1247 0.2952 1.0688 23695TIP3 H225709 0.646 2.923 1.661 1.1955 -0.6239 0.2930 23696TIP3 OH225710 1.879 2.653 1.111 -0.6573 0.2700 0.4688 23696TIP3 H125711 1.890 2.618 1.200 0.3481 0.7519 0.5423 23696TIP3 H225712 1.968 2.670 1.080 -1.0484 1.2149 -0.1869 23697TIP3 OH225713 5.615 0.768 1.036 0.0051 0.5867 0.1145 23697TIP3 H125714 5.653 0.713 1.104 -1.3139 0.1225 0.5215 23697TIP3 H225715 5.690 0.806 0.990 0.9248 -0.0251 1.0647 23698TIP3 OH225716 7.247 0.898 2.498 -0.2470 0.4888 0.2540 23698TIP3 H125717 7.155 0.874 2.488 0.0834 0.1325 -3.1620 23698TIP3 H225718 7.295 0.818 2.480 0.7253 1.3312 -1.0568 23699TIP3 OH225719 4.923 11.093 1.976 -0.4763 0.3828 -0.0711 23699TIP3 H125720 4.933 11.082 1.882 -1.8333 -0.0752 -0.1723 23699TIP3 H225721 4.958 11.181 1.993 1.3445 -0.1669 -0.7200 23700TIP3 OH225722 0.920 7.849 20.961 0.6208 0.1802 -0.1152 23700TIP3 H125723 0.997 7.844 20.903 0.9642 -2.0982 0.4468 23700TIP3 H225724 0.947 7.802 21.040 -0.5298 1.5071 1.1020 23701TIP3 OH225725 5.389 5.473 19.171 0.2566 0.0541 0.5493 23701TIP3 H125726 5.359 5.401 19.227 -0.9136 0.1258 0.0604 23701TIP3 H225727 5.378 5.552 19.224 0.7098 -0.0410 0.7844 23702TIP3 OH225728 8.990 1.435 0.771 -0.3274 0.1338 -0.3636 23702TIP3 H125729 9.018 1.482 0.693 0.3291 -0.7694 -0.6847 23702TIP3 H225730 8.896 1.453 0.777 -0.6485 -0.7602 -2.0556 23703TIP3 OH225731 4.581 0.305 2.361 0.1976 -0.6104 -0.1333 23703TIP3 H125732 4.631 0.253 2.424 0.9207 -0.0672 -0.2428 23703TIP3 H225733 4.596 0.396 2.387 -2.7093 -0.4520 1.3091 23704TIP3 OH225734 10.152 10.457 21.517 -0.2982 -0.3099 -0.9581 23704TIP3 H125735 10.059 10.482 21.519 -0.1736 0.1199 -0.0987 23704TIP3 H225736 10.172 10.433 21.608 1.2017 2.5263 -0.4316 23705TIP3 OH225737 9.446 7.526 0.371 -0.0633 0.4871 -0.3039 23705TIP3 H125738 9.449 7.548 0.464 0.0382 0.1249 -0.2216 23705TIP3 H225739 9.520 7.574 0.333 0.0175 0.4735 -0.1623 23706TIP3 OH225740 4.451 6.769 21.020 -0.4565 -0.8825 0.1879 23706TIP3 H125741 4.359 6.746 21.032 -0.8638 0.8537 0.6383 23706TIP3 H225742 4.457 6.797 20.929 -1.3391 2.8073 1.1167 23707TIP3 OH225743 9.682 3.949 0.055 0.5699 0.0148 -0.0943 23707TIP3 H125744 9.772 3.980 0.069 0.1677 0.3701 1.9684 23707TIP3 H225745 9.640 3.958 0.140 -2.0479 1.8124 -1.4483 23708TIP3 OH225746 8.204 1.216 21.402 -0.2744 1.0242 -0.0096 23708TIP3 H125747 8.247 1.142 21.359 1.2465 1.7871 0.1202 23708TIP3 H225748 8.236 1.293 21.355 0.9605 1.8465 2.0171 23709TIP3 OH225749 1.929 3.691 21.405 -0.1692 0.4701 0.6568 23709TIP3 H125750 1.874 3.709 21.481 -0.9158 1.2702 -0.0517 23709TIP3 H225751 1.882 3.731 21.331 0.5312 -0.2915 -0.2264 23710TIP3 OH225752 2.435 8.219 18.684 -0.2960 -0.4048 0.1089 23710TIP3 H125753 2.406 8.129 18.692 2.2934 -1.1797 2.0740 23710TIP3 H225754 2.372 8.270 18.734 -0.9120 -1.3216 0.2790 23711TIP3 OH225755 5.252 1.707 18.837 -0.3579 0.1259 -0.1531 23711TIP3 H125756 5.231 1.788 18.791 0.3441 -0.5988 -1.8530 23711TIP3 H225757 5.309 1.659 18.776 0.9659 -0.7264 1.6517 23712TIP3 OH225758 8.576 7.639 21.081 0.4458 -0.0738 0.0344 23712TIP3 H125759 8.585 7.626 20.986 -2.2142 0.3130 -0.3555 23712TIP3 H225760 8.581 7.734 21.093 0.8360 -0.1254 0.3100 23713TIP3 OH225761 3.689 4.783 3.012 0.0331 0.0987 -0.1932 23713TIP3 H125762 3.619 4.837 2.977 0.3077 1.0574 0.6828 23713TIP3 H225763 3.645 4.704 3.044 -0.7993 1.0857 1.1880 23714TIP3 OH225764 3.003 0.378 1.710 0.0812 0.0199 0.3495 23714TIP3 H125765 3.071 0.436 1.744 0.5000 0.0493 -0.5029 23714TIP3 H225766 2.992 0.311 1.778 -0.2050 0.9145 1.2136 23715TIP3 OH225767 6.003 3.861 3.486 -0.5212 0.1424 0.6184 23715TIP3 H125768 5.986 3.954 3.476 0.1410 0.2201 0.1512 23715TIP3 H225769 5.917 3.822 3.502 -1.3914 0.3604 -2.7300 23716TIP3 OH225770 10.246 9.875 2.197 -0.8268 0.0196 -0.0968 23716TIP3 H125771 10.250 9.810 2.267 -2.3160 1.6912 1.6204 23716TIP3 H225772 10.323 9.931 2.211 -0.8726 0.0803 -0.0857 23717TIP3 OH225773 5.360 8.047 20.315 0.0455 0.9247 0.5917 23717TIP3 H125774 5.417 8.108 20.363 0.5424 0.5532 0.4817 23717TIP3 H225775 5.353 7.971 20.373 -1.0677 1.3215 1.0027 23718TIP3 OH225776 6.716 6.956 0.973 0.3213 0.4793 0.3111 23718TIP3 H125777 6.674 6.885 1.022 0.8298 -0.1104 -0.0931 23718TIP3 H225778 6.643 7.008 0.940 -0.0812 -0.1625 0.1675 23719TIP3 OH225779 8.336 6.328 2.666 0.0170 0.1621 -0.1524 23719TIP3 H125780 8.307 6.343 2.576 -1.4869 -1.4719 -0.0039 23719TIP3 H225781 8.260 6.348 2.720 0.6497 0.3479 0.6937 23720TIP3 OH225782 6.483 1.381 1.330 -0.1236 0.7381 0.3857 23720TIP3 H125783 6.558 1.322 1.338 0.4292 1.4873 0.9122 23720TIP3 H225784 6.461 1.404 1.420 -0.8371 0.7101 0.2223 23721TIP3 OH225785 10.754 6.008 2.496 0.3699 -0.7708 -0.2468 23721TIP3 H125786 10.811 6.080 2.525 -1.1007 0.2338 0.2595 23721TIP3 H225787 10.811 5.953 2.443 2.0174 -0.2407 0.8802 23722TIP3 OH225788 8.701 11.172 18.934 0.1093 0.4775 -0.0269 23722TIP3 H125789 8.620 11.222 18.928 -0.3940 -0.3892 -0.5365 23722TIP3 H225790 8.716 11.164 19.029 -0.8325 -0.0328 0.0944 23723TIP3 OH225791 6.427 2.500 0.849 0.0276 -0.0848 -0.4147 23723TIP3 H125792 6.337 2.531 0.847 -0.4162 -1.3732 -1.6753 23723TIP3 H225793 6.445 2.487 0.942 -1.0787 0.2083 -0.1437 23724TIP3 OH225794 10.823 10.774 2.552 -0.0204 -0.2569 0.5908 23724TIP3 H125795 10.914 10.768 2.580 -0.0122 -0.7042 0.4791 23724TIP3 H225796 10.824 10.833 2.477 0.2588 -0.6934 0.2462 23725TIP3 OH225797 7.628 8.122 2.064 0.0352 -0.3037 -0.0910 23725TIP3 H125798 7.649 8.054 2.128 -0.5933 -1.4287 -1.0394 23725TIP3 H225799 7.543 8.096 2.028 0.5830 0.0331 -1.7150 23726TIP3 OH225800 3.905 0.186 0.500 0.0446 0.0890 0.0305 23726TIP3 H125801 3.905 0.116 0.435 -0.2144 -2.0549 2.1796 23726TIP3 H225802 3.940 0.145 0.579 1.9882 3.0036 0.8744 23727TIP3 OH225803 3.997 6.913 3.686 -0.2789 0.2362 -0.2057 23727TIP3 H125804 3.997 6.825 3.648 0.6172 -0.3551 1.1000 23727TIP3 H225805 4.023 6.900 3.777 -0.4778 1.8221 0.1039 23728TIP3 OH225806 1.497 7.365 21.697 0.2560 0.2087 0.4124 23728TIP3 H125807 1.402 7.362 21.687 0.3466 0.3266 -0.6238 23728TIP3 H225808 1.519 7.285 21.744 -0.3752 0.2709 0.8193 23729TIP3 OH225809 1.359 11.399 20.537 0.5318 0.3403 -0.6947 23729TIP3 H125810 1.449 11.426 20.556 0.1284 1.0500 0.2872 23729TIP3 H225811 1.368 11.312 20.498 1.6089 0.2182 -0.2144 23730TIP3 OH225812 4.761 11.537 0.759 -0.2487 0.7335 -0.2522 23730TIP3 H125813 4.767 11.609 0.696 -2.1922 0.0422 -1.2966 23730TIP3 H225814 4.775 11.458 0.707 -0.8006 0.2160 0.3613 23731TIP3 OH225815 3.568 5.748 1.678 0.3650 -0.3100 0.1552 23731TIP3 H125816 3.530 5.733 1.592 0.1738 -2.4002 0.5556 23731TIP3 H225817 3.556 5.842 1.693 -2.5272 -0.4387 -0.7509 23732TIP3 OH225818 6.785 6.666 3.452 0.0042 0.1622 -0.2957 23732TIP3 H125819 6.814 6.754 3.474 -0.3876 0.0494 0.7064 23732TIP3 H225820 6.693 6.664 3.474 -0.0160 -0.4746 -0.4062 23733TIP3 OH225821 7.737 6.333 20.885 0.9665 0.0593 -0.0053 23733TIP3 H125822 7.772 6.344 20.974 1.9425 0.8268 -0.4705 23733TIP3 H225823 7.707 6.420 20.860 -1.4367 -0.5910 0.4017 23734TIP3 OH225824 1.697 10.989 19.253 0.1898 -0.1364 0.1841 23734TIP3 H125825 1.608 10.972 19.282 0.2557 0.4925 0.7720 23734TIP3 H225826 1.752 10.956 19.324 0.4243 -0.4251 -0.1294 23735TIP3 OH225827 7.364 9.263 22.416 0.2862 -0.3298 -0.2097 23735TIP3 H125828 7.457 9.257 22.391 0.6515 2.3710 0.2778 23735TIP3 H225829 7.338 9.352 22.392 -1.7233 -0.4644 1.2415 23736TIP3 OH225830 0.454 0.409 20.981 -0.2636 -0.1094 0.8316 23736TIP3 H125831 0.527 0.357 21.016 -0.0501 -0.2735 0.1573 23736TIP3 H225832 0.376 0.359 21.003 -0.2193 0.2825 1.9532 23737TIP3 OH225833 5.870 0.155 20.500 -0.2447 -0.3589 -0.8022 23737TIP3 H125834 5.919 0.236 20.518 0.4410 -1.3266 2.3505 23737TIP3 H225835 5.932 0.085 20.517 -1.9315 -1.5714 0.7600 23738TIP3 OH225836 10.299 10.247 20.465 0.1203 0.2940 0.5971 23738TIP3 H125837 10.211 10.253 20.428 -0.2697 -0.1968 1.4136 23738TIP3 H225838 10.308 10.325 20.519 0.1966 0.3566 0.4939 23739TIP3 OH225839 4.645 3.046 2.794 0.2482 0.1783 0.1354 23739TIP3 H125840 4.689 3.008 2.718 1.4921 0.0440 0.8864 23739TIP3 H225841 4.585 2.978 2.824 1.8226 -0.9294 0.9434 23740TIP3 OH225842 3.393 3.825 2.424 0.1852 0.6124 -0.0525 23740TIP3 H125843 3.398 3.749 2.367 -0.4935 -0.2658 1.0176 23740TIP3 H225844 3.466 3.881 2.396 0.8094 -0.5094 -0.7415 23741TIP3 OH225845 11.119 10.615 0.632 0.2394 -0.3567 -0.1897 23741TIP3 H125846 11.083 10.698 0.663 -0.5903 0.2020 -2.4376 23741TIP3 H225847 11.061 10.548 0.668 -0.5536 0.2306 -0.3495 23742TIP3 OH225848 3.146 5.983 19.558 -0.6454 -0.0409 -0.2187 23742TIP3 H125849 3.074 5.919 19.562 -0.8512 0.2099 0.1724 23742TIP3 H225850 3.200 5.963 19.635 -0.7235 0.2633 -0.0819 23743TIP3 OH225851 9.454 7.900 1.847 -0.7284 0.5460 -0.4397 23743TIP3 H125852 9.474 7.901 1.753 -1.9656 1.0502 -0.7171 23743TIP3 H225853 9.375 7.846 1.854 0.7067 -1.5594 0.6320 23744TIP3 OH225854 6.306 6.160 0.203 -0.1342 0.4855 -0.3181 23744TIP3 H125855 6.386 6.201 0.237 -0.2136 0.6696 -0.3515 23744TIP3 H225856 6.258 6.232 0.163 -0.3715 0.3918 -0.1993 23745TIP3 OH225857 0.514 4.947 20.045 0.4150 0.1979 0.0569 23745TIP3 H125858 0.493 5.034 20.080 -1.7004 -0.7955 1.4820 23745TIP3 H225859 0.603 4.930 20.075 -0.0896 0.8314 2.1154 23746TIP3 OH225860 2.484 2.458 2.961 0.2028 0.1127 0.2619 23746TIP3 H125861 2.447 2.502 2.884 -1.2313 0.0604 0.8940 23746TIP3 H225862 2.450 2.507 3.036 1.7243 0.2679 0.8859 23747TIP3 OH225863 7.168 0.617 19.846 -0.3846 -0.0531 -0.2794 23747TIP3 H125864 7.188 0.549 19.782 -0.5816 0.1573 -0.5687 23747TIP3 H225865 7.174 0.699 19.797 -0.4144 0.1188 0.0014 23748TIP3 OH225866 3.377 10.399 21.490 -0.4390 0.1998 0.1753 23748TIP3 H125867 3.317 10.455 21.440 -0.4157 0.3866 0.3545 23748TIP3 H225868 3.462 10.442 21.481 -0.9870 2.1721 3.1914 23749TIP3 OH225869 3.831 8.283 21.187 -0.3385 -0.1536 -0.3016 23749TIP3 H125870 3.914 8.317 21.221 0.7964 -2.4486 -0.6302 23749TIP3 H225871 3.773 8.281 21.263 0.4617 -0.1717 0.3238 23750TIP3 OH225872 9.805 5.985 19.302 0.3246 0.3775 -0.5217 23750TIP3 H125873 9.758 5.939 19.371 -0.2283 1.2946 -0.2621 23750TIP3 H225874 9.895 5.955 19.310 0.4210 0.9782 1.0639 23751TIP3 OH225875 5.516 7.373 19.317 -0.7096 -0.7117 -0.7001 23751TIP3 H125876 5.455 7.304 19.344 -0.7066 -0.9036 -1.1618 23751TIP3 H225877 5.499 7.446 19.377 -1.0652 -0.9349 -0.5290 23752TIP3 OH225878 8.988 1.994 1.535 -0.3295 -0.5150 0.6114 23752TIP3 H125879 8.999 2.041 1.618 -1.3973 -0.9945 1.0563 23752TIP3 H225880 8.898 2.012 1.509 -0.0381 -0.4670 -0.3967 23753TIP3 OH225881 9.161 7.635 0.098 0.1560 0.1426 0.5285 23753TIP3 H125882 9.190 7.639 0.189 -1.1505 1.0578 0.9346 23753TIP3 H225883 9.073 7.674 0.099 -0.5623 -1.3206 -0.8534 23754TIP3 OH225884 1.918 10.592 19.987 0.0857 0.5055 0.3271 23754TIP3 H125885 1.869 10.660 20.034 -0.1833 0.4561 0.1174 23754TIP3 H225886 1.947 10.532 20.056 -1.7787 -0.5164 0.2882 23755TIP3 OH225887 5.733 8.178 22.394 -0.3424 -0.3311 -0.3495 23755TIP3 H125888 5.672 8.106 22.408 0.1301 -0.9086 -1.2025 23755TIP3 H225889 5.806 8.139 22.345 1.9616 -0.2944 2.7192 23756TIP3 OH225890 9.819 0.680 21.623 0.2720 -0.2995 -0.1994 23756TIP3 H125891 9.808 0.656 21.531 0.5181 -0.8359 -0.0934 23756TIP3 H225892 9.792 0.772 21.627 0.0859 -0.3229 -0.7701 23757TIP3 OH225893 7.916 9.271 19.022 -0.0003 -0.4819 -0.0271 23757TIP3 H125894 7.973 9.339 18.985 0.0207 -0.4568 0.0515 23757TIP3 H225895 7.864 9.317 19.088 -0.6738 -0.3364 -0.6537 23758TIP3 OH225896 6.218 2.247 2.389 -0.2927 0.7021 0.1941 23758TIP3 H125897 6.217 2.277 2.480 -0.6473 0.8932 0.1255 23758TIP3 H225898 6.302 2.201 2.380 -0.7585 -0.3252 0.9370 23759TIP3 OH225899 4.984 5.758 2.567 -0.2332 0.1511 0.3835 23759TIP3 H125900 5.056 5.744 2.505 -0.7613 -1.2836 0.0567 23759TIP3 H225901 5.028 5.775 2.651 0.4920 -0.3543 0.1163 23760TIP3 OH225902 4.145 5.286 20.429 -1.0763 -0.3233 -0.0733 23760TIP3 H125903 4.121 5.206 20.476 1.0106 -1.0960 -0.2001 23760TIP3 H225904 4.241 5.282 20.422 -0.7832 2.7029 0.7833 23761TIP3 OH225905 0.360 10.701 22.447 0.0312 0.2759 -0.1393 23761TIP3 H125906 0.408 10.658 22.376 0.5921 -0.5240 0.7021 23761TIP3 H225907 0.351 10.634 22.515 -0.0880 1.1522 0.7398 23762TIP3 OH225908 4.842 11.521 1.974 -0.1398 0.4111 0.8309 23762TIP3 H125909 4.830 11.497 2.066 -0.4204 1.3758 1.0555 23762TIP3 H225910 4.934 11.545 1.967 0.3040 -1.2624 0.4610 23763TIP3 OH225911 11.548 4.506 22.436 0.1473 0.4333 -0.0261 23763TIP3 H125912 11.548 4.598 22.464 1.7303 1.2135 -2.2680 23763TIP3 H225913 11.638 4.491 22.408 -0.5831 -1.1740 -1.6498 23764TIP3 OH225914 8.726 1.255 19.096 0.1036 -0.1288 0.0151 23764TIP3 H125915 8.780 1.277 19.019 0.9186 0.8379 0.8242 23764TIP3 H225916 8.727 1.160 19.100 1.6559 -0.1449 -0.0898 23765TIP3 OH225917 6.225 7.535 1.667 0.0315 -0.2348 0.1436 23765TIP3 H125918 6.182 7.565 1.747 1.5293 -3.7055 2.4690 23765TIP3 H225919 6.162 7.553 1.597 -1.9822 1.5578 2.2708 23766TIP3 OH225920 9.231 0.665 19.466 0.1931 -0.0483 0.0324 23766TIP3 H125921 9.176 0.615 19.406 0.1807 -0.2764 0.2338 23766TIP3 H225922 9.301 0.701 19.410 0.3076 -0.4444 -0.0821 23767TIP3 OH225923 0.868 9.982 3.475 -0.6324 0.3317 -0.6317 23767TIP3 H125924 0.881 10.076 3.467 0.4959 0.1761 -0.8351 23767TIP3 H225925 0.954 9.944 3.459 -0.8060 -0.6723 0.6191 23768TIP3 OH225926 2.209 9.492 22.337 -0.0210 0.3232 0.3035 23768TIP3 H125927 2.190 9.526 22.424 -1.6326 1.3142 -0.3846 23768TIP3 H225928 2.125 9.498 22.290 1.1240 1.3227 -1.7744 23769TIP3 OH225929 8.893 10.226 19.016 -0.3532 -0.0468 0.6707 23769TIP3 H125930 8.809 10.197 18.981 -0.4020 0.4574 0.3587 23769TIP3 H225931 8.950 10.150 19.009 -0.0146 0.3452 -1.6187 23770TIP3 OH225932 7.077 2.821 22.256 -0.1540 -0.0172 -0.4509 23770TIP3 H125933 7.105 2.902 22.214 -0.0024 -0.9200 -2.2013 23770TIP3 H225934 7.054 2.846 22.345 2.9103 1.3800 0.0656 23771TIP3 OH225935 6.948 0.911 2.456 -0.2229 -0.5693 -0.4409 23771TIP3 H125936 6.877 0.872 2.507 -1.6951 -0.0038 -1.9366 23771TIP3 H225937 6.952 0.859 2.376 -1.1410 1.2582 -1.7600 23772TIP3 OH225938 5.211 4.744 3.020 -0.2037 -0.0890 0.2604 23772TIP3 H125939 5.148 4.715 2.954 -0.6521 -0.5376 0.8737 23772TIP3 H225940 5.198 4.839 3.026 0.6287 0.1347 -1.0958 23773TIP3 OH225941 7.857 0.493 19.480 -0.1749 -0.0244 0.4066 23773TIP3 H125942 7.790 0.547 19.440 -0.2424 0.2466 0.8767 23773TIP3 H225943 7.932 0.498 19.420 -1.3505 -2.3177 -1.4100 23774TIP3 OH225944 3.441 5.019 20.465 -0.1046 0.8486 -0.6527 23774TIP3 H125945 3.435 5.111 20.491 2.2254 0.8423 0.1141 23774TIP3 H225946 3.393 4.971 20.533 0.5420 1.3347 0.1533 23775TIP3 OH225947 10.409 9.507 1.617 -0.2342 -0.4152 -0.0243 23775TIP3 H125948 10.479 9.570 1.602 -1.1102 0.1425 -2.1480 23775TIP3 H225949 10.414 9.448 1.542 -2.0715 -0.2990 -0.2845 23776TIP3 OH225950 7.816 0.588 2.618 -0.3085 0.6978 0.3923 23776TIP3 H125951 7.767 0.632 2.549 2.4233 2.4959 -0.5555 23776TIP3 H225952 7.756 0.521 2.652 -2.6766 1.5426 -1.8711 23777TIP3 OH225953 6.266 10.191 19.307 0.3056 -0.2536 0.3437 23777TIP3 H125954 6.244 10.252 19.236 1.7162 0.2191 0.2756 23777TIP3 H225955 6.220 10.225 19.383 0.0076 0.1278 -0.0035 23778TIP3 OH225956 6.762 3.248 2.964 0.4886 0.4974 0.2831 23778TIP3 H125957 6.750 3.330 2.916 0.5631 0.3728 0.0482 23778TIP3 H225958 6.731 3.180 2.904 0.0835 0.3798 0.6169 23779TIP3 OH225959 8.411 2.899 22.181 0.5457 -0.9055 -0.8125 23779TIP3 H125960 8.332 2.942 22.213 0.5397 -1.5044 0.0041 23779TIP3 H225961 8.470 2.970 22.159 1.0803 -0.4327 1.8675 23780TIP3 OH225962 7.811 4.315 19.130 -0.1501 0.5361 -0.1205 23780TIP3 H125963 7.810 4.320 19.035 -0.0629 -1.7307 -0.3105 23780TIP3 H225964 7.840 4.401 19.159 -0.9670 1.5262 -2.1008 23781TIP3 OH225965 1.138 0.154 19.420 0.0616 -0.6243 0.3256 23781TIP3 H125966 1.075 0.082 19.414 -0.8229 0.0240 1.3043 23781TIP3 H225967 1.189 0.134 19.499 -0.6150 0.1138 0.9721 23782TIP3 OH225968 2.560 4.669 1.284 -0.4487 -0.4827 -0.1853 23782TIP3 H125969 2.491 4.733 1.302 -0.0655 -0.4428 1.2247 23782TIP3 H225970 2.513 4.595 1.246 -1.2641 -0.3651 0.5405 23783TIP3 OH225971 5.569 8.476 3.650 0.0306 0.1147 -0.2656 23783TIP3 H125972 5.651 8.525 3.657 -1.5117 2.6756 1.8437 23783TIP3 H225973 5.542 8.460 3.741 -1.9884 -0.3031 -0.8810 23784TIP3 OH225974 8.895 4.628 19.937 0.1225 -0.2345 1.2148 23784TIP3 H125975 8.990 4.638 19.934 0.1296 -0.0052 1.9582 23784TIP3 H225976 8.874 4.631 20.031 -0.7789 1.3574 0.9952 23785TIP3 OH225977 3.898 7.540 21.001 -0.0314 -0.4704 -0.5118 23785TIP3 H125978 3.965 7.491 21.050 -1.0521 -0.8649 0.5616 23785TIP3 H225979 3.899 7.628 21.040 -0.9493 -0.8279 0.3833 23786TIP3 OH225980 5.313 10.934 18.970 -0.3832 0.0444 -0.3777 23786TIP3 H125981 5.337 11.024 18.948 2.1535 0.2313 2.5298 23786TIP3 H225982 5.393 10.884 18.960 -0.2245 -0.7122 3.2101 23787TIP3 OH225983 4.957 4.705 20.292 -0.0956 0.2551 0.4050 23787TIP3 H125984 4.936 4.798 20.276 -1.5895 0.4710 3.0629 23787TIP3 H225985 4.924 4.688 20.380 0.6888 -2.6854 0.2240 23788TIP3 OH225986 9.886 8.023 20.467 -0.0406 -0.3020 -0.0144 23788TIP3 H125987 9.934 7.991 20.544 0.0060 -1.2890 -0.4300 23788TIP3 H225988 9.936 7.988 20.393 0.8985 2.0432 -0.5600 23789TIP3 OH225989 4.199 3.732 21.331 0.4440 0.5888 0.3290 23789TIP3 H125990 4.109 3.710 21.308 0.6632 -0.1469 0.1660 23789TIP3 H225991 4.225 3.798 21.266 0.4373 -0.1096 -0.3954 23790TIP3 OH225992 0.104 5.620 21.045 -0.2331 0.2821 -0.0334 23790TIP3 H125993 0.172 5.675 21.004 -0.7269 1.7047 0.9790 23790TIP3 H225994 0.133 5.610 21.135 -0.6245 -0.3516 0.0230 23791TIP3 OH225995 9.492 6.046 21.653 -0.0864 -0.6046 -0.5159 23791TIP3 H125996 9.584 6.074 21.656 -0.4457 0.5745 1.0574 23791TIP3 H225997 9.487 5.973 21.715 -0.3774 -0.0341 0.1515 23792TIP3 OH225998 0.830 0.564 19.244 0.3416 -0.4640 -0.0327 23792TIP3 H125999 0.786 0.479 19.246 1.0871 -0.9965 -2.3238 23792TIP3 H226000 0.923 0.543 19.249 0.4762 0.3966 1.4183 23793TIP3 OH226001 9.525 5.355 19.149 -0.5133 -0.1111 -0.3223 23793TIP3 H126002 9.453 5.391 19.201 1.0214 1.1342 1.0216 23793TIP3 H226003 9.518 5.400 19.064 -2.0010 -0.8997 -0.6593 23794TIP3 OH226004 8.616 0.653 21.441 0.1339 0.2582 -0.2639 23794TIP3 H126005 8.644 0.661 21.532 1.7371 1.0401 -0.7831 23794TIP3 H226006 8.537 0.599 21.444 1.8305 -2.3366 1.3183 23795TIP3 OH226007 9.078 6.976 19.751 -0.5105 0.1825 0.0932 23795TIP3 H126008 9.104 6.950 19.839 -0.4144 0.1179 0.0468 23795TIP3 H226009 9.112 6.906 19.695 0.9459 1.0713 -0.1865 23796TIP3 OH226010 3.821 5.790 20.143 -0.5762 -0.4827 0.0901 23796TIP3 H126011 3.798 5.701 20.117 2.1959 -1.2835 0.0048 23796TIP3 H226012 3.861 5.779 20.230 -2.7125 1.1176 1.3745 23797TIP3 OH226013 9.138 1.916 22.231 0.2208 0.1309 0.0896 23797TIP3 H126014 9.223 1.961 22.225 0.9235 -1.1520 0.1290 23797TIP3 H226015 9.137 1.880 22.320 0.2209 -0.9704 -0.3452 23798TIP3 OH226016 10.950 9.367 2.135 -0.0476 0.1630 -0.1432 23798TIP3 H126017 11.030 9.325 2.168 -0.3204 -0.4427 -0.2358 23798TIP3 H226018 10.965 9.460 2.147 -0.1396 -0.0292 1.7021 23799TIP3 OH226019 3.157 2.180 3.298 -0.0124 0.3227 -0.1904 23799TIP3 H126020 3.088 2.114 3.290 -0.7156 1.1949 -1.6382 23799TIP3 H226021 3.221 2.140 3.357 0.0788 -2.0761 -1.7878 23800TIP3 OH226022 6.184 10.320 19.059 0.0568 0.1493 -0.2872 23800TIP3 H126023 6.177 10.378 18.984 0.6048 0.3398 -0.1950 23800TIP3 H226024 6.096 10.283 19.069 -0.2192 0.7356 -0.5230 23801TIP3 OH226025 8.764 1.678 1.303 0.1336 0.0363 -0.8584 23801TIP3 H126026 8.724 1.595 1.277 1.5354 -0.8170 -0.3930 23801TIP3 H226027 8.763 1.676 1.398 -1.4942 1.4272 -0.7895 23802TIP3 OH226028 5.523 3.794 3.628 -0.7102 0.3131 0.6704 23802TIP3 H126029 5.517 3.877 3.676 0.5772 1.8144 -1.5957 23802TIP3 H226030 5.614 3.766 3.641 -0.9486 -0.4016 0.8502 23803TIP3 OH226031 3.791 5.588 1.120 0.0272 -0.7846 0.0920 23803TIP3 H126032 3.773 5.495 1.106 -1.5361 -0.3947 -0.8344 23803TIP3 H226033 3.858 5.609 1.056 0.0476 -1.1818 -0.0239 23804TIP3 OH226034 1.494 8.634 21.191 -0.2902 0.5246 -0.2226 23804TIP3 H126035 1.463 8.601 21.106 0.7623 -0.0117 -0.4146 23804TIP3 H226036 1.421 8.619 21.251 -1.2318 1.3574 -1.1297 23805TIP3 OH226037 5.639 6.192 21.940 0.0312 -0.3909 -0.2074 23805TIP3 H126038 5.562 6.163 21.990 -0.5325 -0.4425 -1.0764 23805TIP3 H226039 5.620 6.283 21.917 -0.1329 -0.6245 -1.0599 23806TIP3 OH226040 5.075 6.027 2.122 0.2436 -0.2581 0.2952 23806TIP3 H126041 5.112 6.094 2.065 0.5515 0.2261 1.0438 23806TIP3 H226042 5.069 5.949 2.068 0.6186 0.1658 -0.3649 23807TIP3 OH226043 8.274 0.793 20.645 -0.7512 -0.8192 0.3757 23807TIP3 H126044 8.259 0.871 20.697 0.4347 -0.0066 -0.4499 23807TIP3 H226045 8.255 0.720 20.704 -1.7756 0.0814 1.1807 23808TIP3 OH226046 7.805 6.109 18.781 -0.4300 -0.0530 0.1298 23808TIP3 H126047 7.888 6.113 18.732 0.5765 0.3895 1.7812 23808TIP3 H226048 7.767 6.025 18.758 0.7397 -0.4826 -0.2908 23809TIP3 OH226049 7.686 3.136 2.607 -0.2449 -0.2970 0.1120 23809TIP3 H126050 7.767 3.168 2.566 -0.2654 2.2930 1.8189 23809TIP3 H226051 7.624 3.130 2.535 0.4091 1.6130 -0.6812 23810TIP3 OH226052 2.209 7.966 19.345 0.4761 0.2988 0.4578 23810TIP3 H126053 2.213 8.054 19.309 -0.2070 0.4572 0.7587 23810TIP3 H226054 2.250 7.911 19.278 -0.3962 0.6413 -0.3722 23811TIP3 OH226055 10.317 6.778 19.371 0.2221 -0.1136 -0.0585 23811TIP3 H126056 10.333 6.687 19.395 0.9574 -0.3419 -1.3227 23811TIP3 H226057 10.378 6.828 19.425 2.3012 -0.6664 -1.7531 23812TIP3 OH226058 1.121 8.052 19.576 -0.1388 0.3445 0.2267 23812TIP3 H126059 1.102 8.030 19.667 0.7630 -0.8050 0.1676 23812TIP3 H226060 1.210 8.019 19.562 0.3774 1.9747 -0.6031 23813TIP3 OH226061 2.599 11.396 19.578 -0.3914 0.0412 0.0810 23813TIP3 H126062 2.563 11.382 19.665 -5.2537 -0.4855 -1.6990 23813TIP3 H226063 2.646 11.315 19.557 0.9796 0.2346 2.1002 23814TIP3 OH226064 0.330 10.789 19.686 0.0613 0.0516 -0.3921 23814TIP3 H126065 0.259 10.757 19.630 0.6721 -2.0271 -0.0545 23814TIP3 H226066 0.345 10.718 19.749 0.7524 1.4948 1.1402 23815TIP3 OH226067 9.474 9.384 18.384 0.0191 -0.0784 -0.8468 23815TIP3 H126068 9.399 9.346 18.430 0.8374 0.9555 1.4938 23815TIP3 H226069 9.450 9.476 18.373 1.5044 0.6729 1.4368 23816TIP3 OH226070 0.059 3.885 2.675 0.3369 -0.0972 0.1126 23816TIP3 H126071 -0.016 3.856 2.726 0.6207 -0.6662 0.2198 23816TIP3 H226072 0.132 3.884 2.737 0.3760 0.7567 0.0892 23817TIP3 OH226073 3.812 11.451 21.277 -0.3362 -0.3748 0.0039 23817TIP3 H126074 3.807 11.411 21.364 -0.7297 -0.7139 -0.1728 23817TIP3 H226075 3.871 11.393 21.228 1.7017 1.0325 0.6895 23818TIP3 OH226076 7.963 9.863 0.513 0.4388 -0.3310 0.3384 23818TIP3 H126077 7.881 9.899 0.478 0.2392 -1.1964 -0.1105 23818TIP3 H226078 7.973 9.905 0.598 -0.6047 -0.3909 0.5098 23819TIP3 OH226079 1.268 5.014 19.307 -0.3221 0.4171 -0.2170 23819TIP3 H126080 1.278 4.919 19.312 -2.3287 0.1676 -0.0445 23819TIP3 H226081 1.269 5.043 19.398 2.6779 0.9365 -0.3053 23820TIP3 OH226082 7.359 6.689 22.254 -0.1587 0.3679 -0.1402 23820TIP3 H126083 7.343 6.633 22.178 0.3592 0.6584 -0.4644 23820TIP3 H226084 7.453 6.709 22.250 -0.0421 0.0700 0.7892 23821TIP3 OH226085 6.039 3.642 1.188 0.3442 -0.1886 0.3965 23821TIP3 H126086 5.952 3.676 1.210 0.6384 1.1327 -0.3979 23821TIP3 H226087 6.093 3.720 1.175 1.4159 -0.9821 -0.0656 23822TIP3 OH226088 1.524 8.650 1.301 -0.5533 0.3877 -0.0310 23822TIP3 H126089 1.439 8.679 1.335 -0.4890 1.4200 -0.7024 23822TIP3 H226090 1.579 8.643 1.379 -0.6575 1.8669 0.2042 23823TIP3 OH226091 5.488 3.750 18.466 -0.0404 -0.4971 -0.5721 23823TIP3 H126092 5.471 3.712 18.379 0.5391 -2.4054 0.0986 23823TIP3 H226093 5.403 3.748 18.510 -0.1890 -0.1940 -0.8372 23824TIP3 OH226094 6.135 0.182 0.393 0.3564 -0.3804 -0.0833 23824TIP3 H126095 6.049 0.224 0.387 -0.0073 -0.8939 1.2660 23824TIP3 H226096 6.197 0.255 0.397 -0.2192 0.0593 1.6186 23825TIP3 OH226097 10.875 9.127 0.520 -0.1613 0.6229 0.4730 23825TIP3 H126098 10.912 9.077 0.592 -1.2367 2.5816 2.5134 23825TIP3 H226099 10.934 9.202 0.509 -0.0737 0.4183 -0.6518 23826TIP3 OH226100 0.726 8.323 22.446 0.4593 -0.1034 0.5286 23826TIP3 H126101 0.725 8.415 22.473 -3.3432 0.2635 -0.3750 23826TIP3 H226102 0.703 8.274 22.525 0.1016 -0.0380 0.4672 23827TIP3 OH226103 11.043 4.196 1.046 0.0890 -0.2219 0.4280 23827TIP3 H126104 11.102 4.267 1.019 0.6827 -1.5127 -1.9573 23827TIP3 H226105 11.042 4.202 1.141 1.9091 1.5740 0.4287 23828TIP3 OH226106 7.773 3.751 0.297 0.5448 0.5483 0.1639 23828TIP3 H126107 7.743 3.691 0.365 -0.6491 -0.5848 -1.3078 23828TIP3 H226108 7.769 3.838 0.338 1.4183 -0.2246 2.0302 23829TIP3 OH226109 9.147 7.392 0.420 -0.0635 0.3811 -0.0147 23829TIP3 H126110 9.146 7.486 0.442 -1.5703 0.3056 0.3450 23829TIP3 H226111 9.154 7.348 0.504 0.6949 0.1649 -0.1891 23830TIP3 OH226112 4.901 3.169 2.052 -0.3897 -0.1416 -0.2092 23830TIP3 H126113 4.877 3.153 2.143 -0.4637 -1.1619 -0.3960 23830TIP3 H226114 4.994 3.194 2.057 -0.4707 0.0968 0.1715 23831TIP3 OH226115 11.121 0.181 19.442 0.6470 -0.4468 0.0161 23831TIP3 H126116 11.124 0.166 19.347 -0.8109 2.4199 -0.5718 23831TIP3 H226117 11.059 0.115 19.474 -1.6560 0.7850 -1.6284 23832TIP3 OH226118 1.782 8.731 20.215 -0.6204 -0.1802 0.2483 23832TIP3 H126119 1.725 8.710 20.290 -0.6841 1.5870 0.7394 23832TIP3 H226120 1.868 8.745 20.253 -0.2528 -0.9784 -0.2562 23833TIP3 OH226121 8.715 11.412 3.286 -0.9628 0.1307 -0.3454 23833TIP3 H126122 8.722 11.473 3.359 1.2959 0.6437 -0.9241 23833TIP3 H226123 8.698 11.327 3.328 -0.5670 0.5591 0.7297 23834TIP3 OH226124 10.428 2.400 22.175 -0.8316 0.4252 -0.4881 23834TIP3 H126125 10.428 2.332 22.243 1.6845 0.3757 -0.4276 23834TIP3 H226126 10.337 2.406 22.147 -1.3797 -1.9762 0.4944 23835TIP3 OH226127 8.706 9.050 19.159 -0.0359 -0.4632 0.2894 23835TIP3 H126128 8.710 8.959 19.129 -1.6054 -0.4665 0.0300 23835TIP3 H226129 8.623 9.058 19.204 0.1160 0.8249 0.3935 23836TIP3 OH226130 9.638 9.236 21.585 -0.2207 -0.1063 0.1138 23836TIP3 H126131 9.603 9.250 21.497 -1.1531 0.4702 0.5574 23836TIP3 H226132 9.573 9.179 21.628 1.0354 -1.7472 -0.0633 23837TIP3 OH226133 10.052 6.214 21.022 -0.5106 -0.2468 -0.0603 23837TIP3 H126134 10.118 6.270 21.063 -0.7622 -0.3384 0.4742 23837TIP3 H226135 10.003 6.177 21.095 -0.8414 -0.5642 -0.4381 23838TIP3 OH226136 11.359 0.500 19.289 -0.4769 0.1289 0.3472 23838TIP3 H126137 11.416 0.532 19.219 -0.9133 -1.4291 -0.7820 23838TIP3 H226138 11.270 0.509 19.254 -0.7251 -0.2763 0.8591 23839TIP3 OH226139 0.140 3.027 1.665 -0.5372 0.4734 -0.0755 23839TIP3 H126140 0.077 3.099 1.665 0.0738 1.0757 2.1476 23839TIP3 H226141 0.214 3.059 1.718 -0.3166 -1.8081 1.1231 23840TIP3 OH226142 10.646 11.045 20.837 -0.0298 0.1478 -0.2453 23840TIP3 H126143 10.719 11.106 20.848 -0.9417 0.9154 2.1961 23840TIP3 H226144 10.655 10.983 20.910 -2.0968 0.6365 0.4993 23841TIP3 OH226145 11.038 8.148 0.518 -0.4173 -0.0220 0.1975 23841TIP3 H126146 11.066 8.069 0.472 -2.2285 0.9834 -2.9030 23841TIP3 H226147 10.972 8.118 0.580 0.1328 -1.1050 0.2767 23842TIP3 OH226148 7.154 1.785 20.580 -0.2748 -0.2430 0.0910 23842TIP3 H126149 7.147 1.881 20.583 -1.3455 -0.3212 0.9268 23842TIP3 H226150 7.132 1.757 20.669 -0.9120 -1.3166 -0.3815 23843TIP3 OH226151 10.701 10.334 2.379 0.4937 -0.2973 0.0128 23843TIP3 H126152 10.791 10.305 2.367 0.9462 0.2737 1.7559 23843TIP3 H226153 10.677 10.375 2.296 2.1125 0.2747 -0.2002 23844TIP3 OH226154 3.835 7.161 4.376 -0.1589 -0.3058 0.0271 23844TIP3 H126155 3.914 7.208 4.348 -1.8161 1.9223 -1.2370 23844TIP3 H226156 3.808 7.111 4.300 -1.5789 1.3457 -0.6175 23845TIP3 OH226157 6.970 1.233 21.451 0.4849 -0.1410 -0.0879 23845TIP3 H126158 7.020 1.286 21.514 0.1571 0.4627 -0.3334 23845TIP3 H226159 6.938 1.159 21.503 -1.1288 1.1544 0.8791 23846TIP3 OH226160 5.655 0.076 1.085 0.3426 0.4606 0.8643 23846TIP3 H126161 5.706 0.070 1.004 -0.5243 -0.5790 0.3540 23846TIP3 H226162 5.694 0.011 1.143 1.6184 1.9159 1.7062 23847TIP3 OH226163 2.153 6.710 0.863 -0.2459 0.1554 -0.4056 23847TIP3 H126164 2.132 6.751 0.779 -0.1137 2.1137 0.4528 23847TIP3 H226165 2.240 6.672 0.850 -0.1407 0.6138 -1.1010 23848TIP3 OH226166 5.081 0.562 2.515 0.8495 0.2590 -0.3194 23848TIP3 H126167 5.086 0.468 2.500 -0.7354 0.0755 0.1076 23848TIP3 H226168 5.018 0.572 2.586 -0.2206 1.7221 -1.4101 23849TIP3 OH226169 9.377 2.240 0.889 -0.0474 -0.2843 0.0632 23849TIP3 H126170 9.447 2.176 0.900 0.1252 0.0160 0.7778 23849TIP3 H226171 9.301 2.200 0.931 -0.5609 -0.9956 -1.4910 23850TIP3 OH226172 8.150 7.072 22.486 0.1060 0.3106 0.4058 23850TIP3 H126173 8.156 7.152 22.434 -0.7359 -0.8709 -1.6627 23850TIP3 H226174 8.075 7.025 22.450 -0.2528 -0.8262 2.4493 23851TIP3 OH226175 10.417 8.931 19.312 -0.2849 0.0948 0.3571 23851TIP3 H126176 10.491 8.977 19.352 -0.0162 0.3756 -0.4584 23851TIP3 H226177 10.444 8.839 19.310 -0.4146 0.0296 1.0558 23852TIP3 OH226178 6.760 2.081 21.577 0.1745 -0.2384 -0.1287 23852TIP3 H126179 6.831 2.017 21.570 -0.9210 -2.0286 3.1180 23852TIP3 H226180 6.789 2.141 21.646 -0.7268 0.0410 0.0142 23853TIP3 OH226181 4.213 3.153 22.007 0.6474 -0.3842 -0.2539 23853TIP3 H126182 4.307 3.169 22.016 0.5088 0.2611 0.1775 23853TIP3 H226183 4.185 3.216 21.940 0.4248 -0.1338 0.0666 23854TIP3 OH226184 7.706 9.273 0.121 0.1358 -0.6113 0.3813 23854TIP3 H126185 7.788 9.225 0.131 0.8726 0.0592 -1.8966 23854TIP3 H226186 7.727 9.363 0.144 -0.1134 -0.5452 0.3589 23855TIP3 OH226187 1.864 6.098 20.164 0.5723 -0.0638 0.1971 23855TIP3 H126188 1.938 6.122 20.220 1.3643 0.7821 -1.1293 23855TIP3 H226189 1.786 6.125 20.213 1.2881 1.6206 0.4672 23856TIP3 OH226190 4.692 1.717 20.783 -0.3030 -0.0015 0.4406 23856TIP3 H126191 4.647 1.798 20.760 0.2798 -0.0311 -0.8923 23856TIP3 H226192 4.691 1.665 20.702 -0.3930 -1.1996 1.1814 23857TIP3 OH226193 3.699 9.504 18.752 -0.3914 -0.2051 -0.1329 23857TIP3 H126194 3.755 9.493 18.829 0.0639 -0.6974 -0.5221 23857TIP3 H226195 3.610 9.503 18.787 -0.1985 -0.6304 0.3727 23858TIP3 OH226196 4.175 0.491 0.304 0.3399 -0.2684 -0.8245 23858TIP3 H126197 4.249 0.476 0.363 -0.1110 0.5191 -0.0436 23858TIP3 H226198 4.134 0.571 0.336 0.1686 0.2746 -2.3028 23859TIP3 OH226199 6.064 3.970 2.766 0.0806 -0.2143 0.2457 23859TIP3 H126200 6.011 3.926 2.833 -2.1877 0.5647 -0.9452 23859TIP3 H226201 6.141 3.915 2.757 -0.5552 -1.4844 1.9710 23860TIP3 OH226202 3.759 6.459 20.102 -0.1254 0.0655 -0.3376 23860TIP3 H126203 3.782 6.538 20.152 -2.4554 -0.9524 2.6455 23860TIP3 H226204 3.679 6.483 20.055 1.3914 0.6260 -2.8312 23861TIP3 OH226205 3.665 1.502 2.843 0.2149 -0.0787 -0.3629 23861TIP3 H126206 3.619 1.522 2.761 -1.6216 2.8284 1.1912 23861TIP3 H226207 3.647 1.410 2.860 -1.7554 -0.0201 -1.8354 23862TIP3 OH226208 2.480 6.641 19.101 -0.3867 0.1611 -0.4640 23862TIP3 H126209 2.437 6.710 19.152 0.0333 0.3201 -0.3168 23862TIP3 H226210 2.435 6.642 19.016 1.2242 2.3374 -1.3782 23863TIP3 OH226211 2.961 0.492 3.156 -0.4468 -0.5984 0.4171 23863TIP3 H126212 2.941 0.450 3.072 0.9615 -0.4486 -0.0095 23863TIP3 H226213 2.935 0.427 3.222 0.1363 -1.4625 -0.1894 23864TIP3 OH226214 5.497 10.583 19.481 -0.2290 -0.3355 0.0966 23864TIP3 H126215 5.443 10.544 19.549 0.1060 -0.6914 0.1654 23864TIP3 H226216 5.579 10.607 19.525 -0.4737 0.5513 0.0768 23865TIP3 OH226217 7.631 2.052 0.081 0.3114 0.0110 -0.4399 23865TIP3 H126218 7.577 2.094 0.014 0.4956 0.1452 -0.5049 23865TIP3 H226219 7.627 2.112 0.155 -2.4267 -1.5746 0.8292 23866TIP3 OH226220 3.511 10.635 20.813 -0.3768 -0.3129 0.0064 23866TIP3 H126221 3.452 10.565 20.784 1.8802 -2.6198 0.6069 23866TIP3 H226222 3.597 10.610 20.779 0.5085 2.4307 -0.0631 23867TIP3 OH226223 9.392 6.116 2.568 0.7930 1.0984 -0.1424 23867TIP3 H126224 9.344 6.186 2.612 0.8700 0.1671 1.5072 23867TIP3 H226225 9.397 6.046 2.633 -1.3008 -1.4191 -2.4590 23868TIP3 OH226226 5.293 8.593 22.168 0.3041 -0.1527 0.0612 23868TIP3 H126227 5.359 8.557 22.227 1.3565 0.7721 -0.5190 23868TIP3 H226228 5.275 8.680 22.203 -0.8047 -0.4675 0.3389 23869TIP3 OH226229 9.445 10.919 18.704 -0.8887 0.4958 -0.2227 23869TIP3 H126230 9.392 10.841 18.717 1.0049 -0.4785 2.8156 23869TIP3 H226231 9.391 10.990 18.738 -0.8303 -0.2758 1.5873 23870TIP3 OH226232 7.788 11.514 3.224 0.3197 0.3684 -0.0781 23870TIP3 H126233 7.795 11.493 3.131 0.1946 0.8004 -0.1884 23870TIP3 H226234 7.865 11.474 3.264 0.6950 0.7017 -0.4638 23871TIP3 OH226235 9.064 2.084 20.074 -0.4348 0.0038 0.5564 23871TIP3 H126236 9.158 2.090 20.057 -0.5998 0.6906 -0.1945 23871TIP3 H226237 9.056 2.094 20.168 0.2732 -0.4568 0.6759 23872TIP3 OH226238 0.063 9.861 21.426 -0.0391 0.2462 -0.3208 23872TIP3 H126239 0.087 9.844 21.335 -2.2505 -0.2411 -0.8607 23872TIP3 H226240 -0.024 9.823 21.436 -0.0111 0.6266 1.9087 23873TIP3 OH226241 6.272 6.530 3.462 -0.0016 0.7744 -0.7321 23873TIP3 H126242 6.289 6.442 3.429 -1.1043 0.0359 0.6244 23873TIP3 H226243 6.219 6.518 3.540 1.3270 2.5559 0.5273 23874TIP3 OH226244 0.518 11.337 2.964 0.1976 -0.0321 0.3090 23874TIP3 H126245 0.441 11.351 2.908 0.4735 0.4348 0.0386 23874TIP3 H226246 0.508 11.248 2.997 -0.1919 -0.1566 -0.1380 23875TIP3 OH226247 0.889 8.144 21.603 -1.0078 -0.1375 -0.2478 23875TIP3 H126248 0.839 8.142 21.685 0.1518 -1.8363 0.4782 23875TIP3 H226249 0.870 8.060 21.561 -0.9878 0.4031 -1.3745 23876TIP3 OH226250 11.436 2.971 2.793 -0.3869 0.3278 0.3976 23876TIP3 H126251 11.421 3.065 2.802 0.1053 0.3849 0.6552 23876TIP3 H226252 11.399 2.934 2.873 2.2688 0.6439 1.9095 23877TIP3 OH226253 11.214 8.065 20.316 -0.2700 0.1010 0.1522 23877TIP3 H126254 11.125 8.061 20.350 0.0655 -0.5292 0.9815 23877TIP3 H226255 11.249 8.147 20.349 -0.6660 0.5498 -0.5130 23878TIP3 OH226256 2.813 9.682 20.078 0.0320 -0.6468 0.4572 23878TIP3 H126257 2.861 9.762 20.100 1.5111 -2.1285 3.2311 23878TIP3 H226258 2.722 9.702 20.101 0.5976 -0.1269 2.5128 23879TIP3 OH226259 7.735 8.147 19.417 -0.0068 0.4488 -0.4717 23879TIP3 H126260 7.682 8.202 19.474 -1.5542 -0.8286 -0.5810 23879TIP3 H226261 7.693 8.155 19.331 0.4365 0.0015 -0.7350 23880TIP3 OH226262 2.087 5.562 19.538 0.0280 0.0205 -0.4034 23880TIP3 H126263 2.136 5.596 19.613 0.3254 0.7470 -0.9148 23880TIP3 H226264 2.052 5.478 19.568 1.1819 -0.2849 0.1300 23881TIP3 OH226265 10.511 7.121 2.724 0.1080 -0.1198 -0.0016 23881TIP3 H126266 10.538 7.213 2.732 -1.6716 0.4348 0.0623 23881TIP3 H226267 10.530 7.098 2.633 -0.7147 0.7754 -0.4192 23882TIP3 OH226268 7.117 3.358 1.305 -0.4697 0.4734 -0.3053 23882TIP3 H126269 7.133 3.279 1.252 0.1460 0.8570 -0.7090 23882TIP3 H226270 7.061 3.328 1.376 -1.3606 -0.0579 -1.1923 23883TIP3 OH226271 9.798 0.424 21.775 0.0602 -0.3556 0.3036 23883TIP3 H126272 9.793 0.341 21.728 0.1661 0.3706 -1.0343 23883TIP3 H226273 9.812 0.490 21.707 2.2051 0.5484 1.5046 23884TIP3 OH226274 7.837 9.720 20.234 -0.0389 0.2406 -0.6246 23884TIP3 H126275 7.745 9.748 20.237 -0.4266 -0.3938 -3.4087 23884TIP3 H226276 7.834 9.627 20.254 0.1920 0.4789 0.5651 23885TIP3 OH226277 11.495 7.924 20.608 -0.1101 0.0215 -0.1107 23885TIP3 H126278 11.562 7.972 20.559 0.7262 -0.7543 0.2284 23885TIP3 H226279 11.504 7.833 20.579 -1.1808 -0.0590 -0.2243 23886TIP3 OH226280 8.349 10.189 2.315 0.0188 0.1857 0.1492 23886TIP3 H126281 8.323 10.117 2.373 -3.7300 -0.7571 -2.3475 23886TIP3 H226282 8.319 10.162 2.229 0.5607 3.7755 -1.3360 23887TIP3 OH226283 10.344 1.881 21.884 -0.0397 0.0446 -0.2436 23887TIP3 H126284 10.422 1.831 21.906 -0.2483 -1.3843 -2.4540 23887TIP3 H226285 10.378 1.965 21.852 0.7401 -0.9443 -2.1889 23888TIP3 OH226286 10.312 11.244 21.984 0.1574 0.5850 -0.5640 23888TIP3 H126287 10.245 11.312 21.983 -1.6093 -1.0108 1.4036 23888TIP3 H226288 10.263 11.161 21.987 2.2277 -0.7747 -1.7074 23889TIP3 OH226289 4.622 5.242 3.153 -0.1000 -0.9173 -0.1987 23889TIP3 H126290 4.568 5.319 3.136 1.0651 -0.1471 -0.4873 23889TIP3 H226291 4.558 5.171 3.164 -1.2525 0.2951 1.4062 23890TIP3 OH226292 0.134 6.560 21.229 -0.3019 0.0052 0.3603 23890TIP3 H126293 0.121 6.632 21.167 -0.9949 -0.3661 0.0625 23890TIP3 H226294 0.111 6.481 21.180 3.7899 -0.8755 -0.4347 23891TIP3 OH226295 3.570 6.033 3.381 -0.0624 -0.0978 -0.0513 23891TIP3 H126296 3.588 5.940 3.366 -1.8949 -0.6965 1.0874 23891TIP3 H226297 3.620 6.054 3.460 -0.8792 -0.5745 0.6089 23892TIP3 OH226298 5.560 11.001 2.333 -0.3105 0.4069 0.1611 23892TIP3 H126299 5.495 10.951 2.282 -0.1207 1.2010 -0.8728 23892TIP3 H226300 5.644 10.970 2.300 -0.1170 3.5312 -2.7921 23893TIP3 OH226301 2.531 0.665 0.294 0.7965 -0.3731 0.3471 23893TIP3 H126302 2.444 0.691 0.266 1.6499 1.6878 -0.6090 23893TIP3 H226303 2.586 0.676 0.216 1.9620 -1.4120 0.9839 23894TIP3 OH226304 0.315 10.933 21.834 -0.9888 -0.0089 0.1439 23894TIP3 H126305 0.243 10.962 21.778 -1.2140 -0.6964 0.0775 23894TIP3 H226306 0.363 11.014 21.855 -0.5858 0.2017 -1.4710 23895TIP3 OH226307 4.979 2.818 2.512 0.1926 0.1251 0.3397 23895TIP3 H126308 5.032 2.855 2.583 0.0208 3.2854 -1.0179 23895TIP3 H226309 4.896 2.865 2.517 0.5813 1.3333 -2.5746 23896TIP3 OH226310 1.762 5.099 1.252 -0.1120 -0.0532 0.1334 23896TIP3 H126311 1.741 5.096 1.159 -1.2000 0.4028 0.3542 23896TIP3 H226312 1.784 5.009 1.275 -1.0567 -0.4034 -0.2949 23897TIP3 OH226313 11.538 4.559 2.631 -0.2614 -0.1564 0.1625 23897TIP3 H126314 11.556 4.625 2.698 -0.8105 -0.8902 1.0635 23897TIP3 H226315 11.624 4.538 2.595 -0.1155 1.2703 -0.3748 23898TIP3 OH226316 7.491 8.127 18.847 0.1070 -0.1198 -0.1403 23898TIP3 H126317 7.478 8.038 18.813 -0.1790 0.3721 -1.3616 23898TIP3 H226318 7.557 8.166 18.789 -0.9220 0.9843 -0.5984 23899TIP3 OH226319 10.482 8.912 3.110 -0.1626 -0.2973 0.6326 23899TIP3 H126320 10.437 8.837 3.071 3.0409 -2.0282 -0.0338 23899TIP3 H226321 10.447 8.917 3.199 -3.3477 0.0633 -0.5051 23900TIP3 OH226322 5.112 4.047 0.082 0.4819 0.4053 0.6275 23900TIP3 H126323 5.075 3.982 0.141 -0.5976 -1.0229 -1.5034 23900TIP3 H226324 5.204 4.021 0.074 0.2357 -0.4307 0.3804 23901TIP3 OH226325 1.354 6.891 1.435 -0.7912 -0.1818 0.3655 23901TIP3 H126326 1.383 6.850 1.517 -1.6759 2.2930 2.0759 23901TIP3 H226327 1.263 6.864 1.425 -0.2277 -1.7587 -0.7247 23902TIP3 OH226328 11.229 2.097 2.894 0.6514 -0.1742 -0.3373 23902TIP3 H126329 11.229 2.139 2.981 -0.6840 0.7845 -0.7702 23902TIP3 H226330 11.298 2.143 2.846 -0.5267 1.3205 -0.6762 23903TIP3 OH226331 6.814 3.041 0.195 0.2511 0.0101 0.0003 23903TIP3 H126332 6.860 3.110 0.244 -1.4977 0.2875 1.3376 23903TIP3 H226333 6.856 2.960 0.223 -1.0816 0.1085 2.4738 23904TIP3 OH226334 3.783 9.434 21.269 -0.3671 -0.6441 0.3706 23904TIP3 H126335 3.789 9.354 21.216 0.2818 0.0658 -0.6539 23904TIP3 H226336 3.703 9.477 21.239 -0.3256 -0.5423 0.4068 23905TIP3 OH226337 0.063 3.261 0.127 -0.2763 -0.0009 0.3467 23905TIP3 H126338 0.107 3.344 0.146 -1.6645 0.7670 0.3509 23905TIP3 H226339 0.038 3.268 0.035 -1.6471 0.2260 0.7062 23906TIP3 OH226340 11.139 2.943 3.153 0.2477 -0.0572 0.0316 23906TIP3 H126341 11.126 2.926 3.246 -1.5733 -1.0507 -0.3483 23906TIP3 H226342 11.055 2.919 3.113 1.6695 -1.8224 -2.1366 23907TIP3 OH226343 0.173 2.735 18.557 0.0423 -0.6743 -0.0171 23907TIP3 H126344 0.100 2.674 18.546 0.0446 -0.4464 -1.4534 23907TIP3 H226345 0.154 2.807 18.496 -0.5063 1.3345 2.3457 23908TIP3 OH226346 4.469 0.118 3.175 0.2131 -0.1535 0.7112 23908TIP3 H126347 4.431 0.173 3.106 1.0932 -1.7484 -1.1459 23908TIP3 H226348 4.554 0.157 3.193 0.5680 -0.4810 -0.1547 23909TIP3 OH226349 3.714 6.345 0.738 -0.0014 0.5287 0.0714 23909TIP3 H126350 3.644 6.296 0.782 -0.5172 0.4747 -0.7837 23909TIP3 H226351 3.668 6.401 0.676 0.6154 1.7584 0.6956 23910TIP3 OH226352 10.982 6.149 20.621 0.2599 0.2039 0.0262 23910TIP3 H126353 11.048 6.214 20.597 0.0701 -0.0935 -1.3437 23910TIP3 H226354 10.967 6.099 20.541 -1.9028 0.4989 0.2038 23911TIP3 OH226355 9.823 8.664 21.900 -0.3996 0.4930 0.2228 23911TIP3 H126356 9.853 8.657 21.809 2.0134 2.1900 0.7851 23911TIP3 H226357 9.805 8.758 21.912 0.4800 0.4944 1.7879 23912TIP3 OH226358 7.916 1.863 2.915 0.4372 1.0598 0.8113 23912TIP3 H126359 7.878 1.945 2.882 -1.1284 0.2613 0.5340 23912TIP3 H226360 7.863 1.841 2.991 -1.0130 -1.1102 -0.7269 23913TIP3 OH226361 8.371 3.166 1.547 -0.2154 0.0930 0.0048 23913TIP3 H126362 8.391 3.161 1.453 0.1346 -2.0202 0.1438 23913TIP3 H226363 8.275 3.171 1.550 -0.1862 1.1034 -0.4710 23914TIP3 OH226364 7.450 11.529 1.193 -0.1720 0.5313 -0.0185 23914TIP3 H126365 7.540 11.495 1.196 0.2736 1.6818 0.5458 23914TIP3 H226366 7.416 11.498 1.109 0.5216 -0.4592 0.0387 23915TIP3 OH226367 10.691 3.099 0.142 0.1637 -0.0686 0.1170 23915TIP3 H126368 10.666 3.035 0.209 2.4450 0.6949 1.8182 23915TIP3 H226369 10.732 3.170 0.190 1.2706 0.8635 -2.0491 23916TIP3 OH226370 5.663 5.146 4.191 -0.5709 -0.1537 0.0948 23916TIP3 H126371 5.756 5.160 4.210 -0.5832 -0.0339 0.0628 23916TIP3 H226372 5.619 5.225 4.221 -0.5090 0.3329 -1.0288 23917TIP3 OH226373 3.828 11.569 22.083 0.9395 0.0060 0.4681 23917TIP3 H126374 3.922 11.560 22.067 1.5483 1.2230 2.8146 23917TIP3 H226375 3.798 11.481 22.103 1.1616 -0.6827 -1.9837 23918TIP3 OH226376 2.029 7.745 1.685 -0.0824 -0.1377 0.2346 23918TIP3 H126377 1.967 7.818 1.690 -1.7009 -1.5449 2.7860 23918TIP3 H226378 2.102 7.771 1.741 0.4273 0.4083 -0.6561 23919TIP3 OH226379 4.147 4.111 0.245 -0.2998 0.1877 -0.9716 23919TIP3 H126380 4.133 4.117 0.339 -0.5256 -0.3567 -0.9668 23919TIP3 H226381 4.232 4.067 0.236 0.5667 1.8097 -1.0155 23920TIP3 OH226382 1.402 2.988 22.283 -0.4482 -0.0329 0.4973 23920TIP3 H126383 1.330 3.042 22.315 -0.1517 -0.4151 1.8964 23920TIP3 H226384 1.364 2.901 22.271 -0.4707 0.0215 0.1737 23921TIP3 OH226385 0.887 2.617 20.535 -0.4548 -0.0583 -0.6924 23921TIP3 H126386 0.820 2.667 20.489 0.8264 2.5482 0.0568 23921TIP3 H226387 0.865 2.626 20.627 1.1290 1.3052 -0.3981 23922TIP3 OH226388 9.781 11.571 22.410 0.3823 -0.2525 -0.3855 23922TIP3 H126389 9.825 11.614 22.484 -1.3197 1.0380 -0.0526 23922TIP3 H226390 9.772 11.480 22.437 0.7882 -0.0383 0.5275 23923TIP3 OH226391 5.997 1.597 2.330 0.5166 -0.0260 -0.0807 23923TIP3 H126392 6.025 1.688 2.317 0.0186 0.0776 -0.4680 23923TIP3 H226393 6.021 1.578 2.421 2.1586 -0.0754 -0.4923 23924TIP3 OH226394 6.066 3.313 21.117 0.3120 -0.0900 0.3427 23924TIP3 H126395 6.057 3.336 21.025 1.2110 -0.9407 0.0257 23924TIP3 H226396 6.039 3.221 21.122 4.4460 -1.5182 0.0484 23925TIP3 OH226397 7.263 8.721 19.759 0.2979 -0.2876 0.5433 23925TIP3 H126398 7.338 8.780 19.760 0.8067 -0.9062 0.1313 23925TIP3 H226399 7.261 8.683 19.847 1.0236 -0.9358 0.2908 23926TIP3 OH226400 6.247 8.218 0.416 -0.5788 0.5557 0.2200 23926TIP3 H126401 6.153 8.232 0.403 -0.2945 1.0460 -1.6592 23926TIP3 H226402 6.288 8.296 0.379 0.7082 -1.2640 -2.5595 23927TIP3 OH226403 9.858 6.654 1.916 -0.3604 -0.1265 -0.1364 23927TIP3 H126404 9.947 6.690 1.917 -0.5328 0.3526 -0.8788 23927TIP3 H226405 9.867 6.567 1.954 0.1834 0.4405 1.0727 23928TIP3 OH226406 3.524 7.784 2.887 -0.1066 0.0886 0.3592 23928TIP3 H126407 3.493 7.707 2.840 -1.1038 0.5817 0.1985 23928TIP3 H226408 3.618 7.787 2.867 -0.2569 -0.4763 -0.4930 23929TIP3 OH226409 7.641 3.658 0.690 -0.1188 0.3263 0.4933 23929TIP3 H126410 7.701 3.614 0.629 2.4517 1.3377 2.1679 23929TIP3 H226411 7.599 3.586 0.737 2.1553 -0.4690 1.4495 23930TIP3 OH226412 7.743 1.257 19.777 0.9037 0.3644 -0.2225 23930TIP3 H126413 7.667 1.300 19.815 1.2718 1.3277 -0.5349 23930TIP3 H226414 7.793 1.226 19.852 -0.9868 -2.5638 -0.0060 23931TIP3 OH226415 5.838 4.448 2.413 -0.0997 0.4391 0.5232 23931TIP3 H126416 5.901 4.427 2.345 0.8822 0.5991 1.3561 23931TIP3 H226417 5.758 4.401 2.388 0.5023 -0.1754 -0.2799 23932TIP3 OH226418 0.067 0.428 1.117 0.1582 -0.2725 -0.1454 23932TIP3 H126419 0.098 0.396 1.202 0.1837 1.7282 0.6550 23932TIP3 H226420 0.119 0.380 1.053 0.5344 -1.4231 0.9726 23933TIP3 OH226421 1.576 3.913 19.218 0.3897 0.1619 0.1060 23933TIP3 H126422 1.540 3.877 19.137 -0.2284 -0.1428 0.5143 23933TIP3 H226423 1.533 3.864 19.288 1.5958 -0.2210 0.6140 23934TIP3 OH226424 7.295 7.482 19.873 -0.0962 -0.4124 -0.1601 23934TIP3 H126425 7.231 7.421 19.910 0.8379 -2.1043 -1.2440 23934TIP3 H226426 7.367 7.483 19.936 -0.9505 1.2495 0.9004 23935TIP3 OH226427 1.006 1.781 1.458 0.4189 0.1442 -0.0259 23935TIP3 H126428 0.976 1.729 1.532 -0.3326 -2.6999 -2.1220 23935TIP3 H226429 1.081 1.830 1.491 0.5535 -1.5502 2.4215 23936TIP3 OH226430 11.434 6.027 1.901 0.0156 -0.3824 -0.1039 23936TIP3 H126431 11.393 6.025 1.815 -1.8730 0.7122 0.7207 23936TIP3 H226432 11.446 6.120 1.920 1.3804 -0.6338 0.4044 23937TIP3 OH226433 10.503 8.686 0.238 0.0774 0.5840 -0.2831 23937TIP3 H126434 10.561 8.713 0.166 -0.7152 -1.1141 -1.6491 23937TIP3 H226435 10.463 8.767 0.269 -0.9936 1.2648 -3.1105 23938TIP3 OH226436 3.097 5.302 21.802 -0.1265 -0.0362 -0.3624 23938TIP3 H126437 3.010 5.340 21.811 -0.1720 -0.0945 -0.5500 23938TIP3 H226438 3.081 5.212 21.776 -0.0385 -0.4129 0.8022 23939TIP3 OH226439 10.730 6.648 3.074 -0.3043 -0.3536 0.0450 23939TIP3 H126440 10.708 6.723 3.129 0.2009 0.3678 -0.7213 23939TIP3 H226441 10.781 6.590 3.131 -1.9275 -0.8379 1.0858 23940TIP3 OH226442 4.828 6.399 1.962 0.0796 -0.6113 -0.2139 23940TIP3 H126443 4.770 6.438 2.027 -0.4700 -0.9984 -0.4549 23940TIP3 H226444 4.771 6.338 1.913 0.6750 -0.9534 -0.4961 23941TIP3 OH226445 7.595 2.594 2.685 -0.0218 -0.0864 -0.0647 23941TIP3 H126446 7.602 2.687 2.665 0.9576 0.0978 1.0560 23941TIP3 H226447 7.670 2.553 2.641 -0.2893 -0.3143 -0.3169 23942TIP3 OH226448 7.022 11.213 21.542 0.0535 0.8011 0.5083 23942TIP3 H126449 7.117 11.219 21.545 0.1711 -0.5779 0.3573 23942TIP3 H226450 6.992 11.267 21.616 0.9123 1.5887 0.2992 23943TIP3 OH226451 7.454 4.724 2.999 -0.3591 -0.7380 -0.1866 23943TIP3 H126452 7.518 4.667 3.041 -0.4127 0.3284 1.4360 23943TIP3 H226453 7.501 4.763 2.926 0.1488 -1.6451 -0.3607 23944TIP3 OH226454 6.800 7.871 2.195 0.2677 0.1769 0.3786 23944TIP3 H126455 6.733 7.804 2.202 0.1369 -0.1374 -2.6382 23944TIP3 H226456 6.883 7.822 2.190 0.2322 0.2207 -1.0899 23945TIP3 OH226457 5.752 5.845 0.001 -0.1955 0.3104 -0.4040 23945TIP3 H126458 5.820 5.869 0.065 0.5418 0.7757 -1.3378 23945TIP3 H226459 5.671 5.878 0.039 0.0362 -0.4714 0.8586 23946TIP3 OH226460 0.150 8.865 22.043 -0.2391 0.0827 0.3230 23946TIP3 H126461 0.156 8.954 22.007 -2.5137 1.2193 2.4415 23946TIP3 H226462 0.240 8.843 22.067 0.7916 0.7191 -2.5039 23947TIP3 OH226463 7.695 10.015 4.035 0.3008 -0.6157 -0.3335 23947TIP3 H126464 7.714 9.963 4.113 0.6344 -0.2496 -0.1660 23947TIP3 H226465 7.697 9.953 3.963 1.1375 -0.7631 -0.1923 23948TIP3 OH226466 11.023 9.211 1.896 0.4909 -0.1743 -0.1646 23948TIP3 H126467 10.993 9.261 1.820 0.3429 -0.4156 -0.2632 23948TIP3 H226468 11.034 9.277 1.965 -1.6467 -0.2732 0.3152 23949TIP3 OH226469 1.863 7.460 0.558 0.7781 -0.0434 -0.3323 23949TIP3 H126470 1.899 7.424 0.639 -0.5317 -0.7990 -0.0626 23949TIP3 H226471 1.805 7.531 0.587 -0.6838 -1.1327 -0.4821 23950TIP3 OH226472 4.926 11.375 3.328 0.0528 -0.5443 -0.0273 23950TIP3 H126473 4.919 11.342 3.417 0.1046 -0.6424 -0.0593 23950TIP3 H226474 4.885 11.461 3.331 1.4619 0.1414 0.4439 23951TIP3 OH226475 0.494 2.795 21.812 -0.1548 0.6087 -0.6818 23951TIP3 H126476 0.462 2.833 21.730 -1.1468 0.4371 -0.3824 23951TIP3 H226477 0.585 2.825 21.818 0.0409 0.3635 -2.0038 23952TIP3 OH226478 3.160 0.565 21.515 -0.3499 0.2210 0.2259 23952TIP3 H126479 3.255 0.575 21.517 -0.1869 -1.0775 -0.3972 23952TIP3 H226480 3.138 0.530 21.602 -0.4382 1.6832 0.8362 23953TIP3 OH226481 7.064 7.781 2.258 -0.7466 -0.1908 0.1354 23953TIP3 H126482 7.075 7.823 2.343 3.4900 0.7112 -0.6129 23953TIP3 H226483 7.094 7.691 2.271 -0.2258 -0.0950 -0.3693 23954TIP3 OH226484 7.383 7.733 4.044 -0.5318 0.2522 -0.3497 23954TIP3 H126485 7.381 7.740 3.949 -1.0562 -0.7211 -0.4315 23954TIP3 H226486 7.368 7.822 4.076 -4.7002 0.0525 -1.2090 23955TIP3 OH226487 4.858 4.832 21.419 -0.4621 -0.3533 -0.5105 23955TIP3 H126488 4.873 4.926 21.433 0.8854 -0.4217 -1.3011 23955TIP3 H226489 4.763 4.823 21.420 -0.6172 0.9991 -0.2721 23956TIP3 OH226490 1.202 1.614 1.971 -0.5661 -0.2107 -0.0159 23956TIP3 H126491 1.274 1.623 2.033 -1.0579 -1.8992 0.8525 23956TIP3 H226492 1.242 1.573 1.894 -0.7043 -1.7520 0.7148 23957TIP3 OH226493 0.267 3.075 22.267 0.5312 0.2496 -0.1059 23957TIP3 H126494 0.202 3.032 22.323 0.3746 2.7951 1.8527 23957TIP3 H226495 0.339 3.098 22.326 1.3485 1.1607 -1.3959 23958TIP3 OH226496 2.510 7.668 3.306 0.5134 0.1947 -0.0077 23958TIP3 H126497 2.443 7.601 3.288 0.6118 -0.0187 0.4326 23958TIP3 H226498 2.588 7.636 3.260 0.0875 0.8783 -1.2695 23959TIP3 OH226499 0.341 5.938 21.628 -0.8074 -0.4584 -0.0617 23959TIP3 H126500 0.348 5.877 21.555 -1.9460 -0.8739 0.1586 23959TIP3 H226501 0.261 5.912 21.674 0.0442 -0.4345 1.5428 23960TIP3 OH226502 4.215 11.401 1.276 0.0334 -0.2901 -0.5937 23960TIP3 H126503 4.227 11.474 1.336 0.5754 -0.4962 -0.4412 23960TIP3 H226504 4.155 11.342 1.322 0.7846 -0.6534 -0.0518 23961TIP3 OH226505 11.367 6.463 1.258 -0.0825 0.5749 -0.2061 23961TIP3 H126506 11.311 6.395 1.222 -0.2152 0.6445 -0.1327 23961TIP3 H226507 11.428 6.484 1.188 -1.3714 1.8760 -0.9928 23962TIP3 OH226508 0.948 9.109 21.110 0.8399 -0.1467 -0.2074 23962TIP3 H126509 0.971 9.104 21.017 0.3718 -1.8589 -0.2536 23962TIP3 H226510 0.856 9.085 21.113 0.5635 0.9411 0.6150 23963TIP3 OH226511 3.398 8.426 19.958 0.0889 0.3271 -0.5531 23963TIP3 H126512 3.372 8.467 20.040 0.6711 -0.0611 -0.1701 23963TIP3 H226513 3.381 8.333 19.970 1.1374 0.1281 -0.4733 23964TIP3 OH226514 9.999 3.428 20.992 0.5386 -0.4199 -0.4299 23964TIP3 H126515 10.068 3.443 20.927 0.0475 1.7930 -0.5110 23964TIP3 H226516 10.007 3.335 21.014 3.0600 -0.4025 -0.9592 23965TIP3 OH226517 1.901 7.091 3.364 -0.9984 0.1134 0.5348 23965TIP3 H126518 1.845 7.016 3.387 -1.9168 -0.0835 -1.9709 23965TIP3 H226519 1.860 7.166 3.407 -2.8024 -0.1647 -0.5666 23966TIP3 OH226520 9.516 4.966 21.493 -0.0569 -0.5298 -0.6392 23966TIP3 H126521 9.422 4.949 21.505 -0.1577 0.2904 -0.1823 23966TIP3 H226522 9.551 4.883 21.463 -0.3245 -1.9533 2.5429 23967TIP3 OH226523 1.579 0.139 3.236 0.1599 -0.1958 0.6964 23967TIP3 H126524 1.658 0.178 3.273 0.6768 -0.5647 0.0102 23967TIP3 H226525 1.587 0.155 3.142 -0.2960 -0.7458 0.5617 23968TIP3 OH226526 5.076 10.007 2.096 -0.4864 -0.2759 -0.2338 23968TIP3 H126527 5.028 10.090 2.102 -0.8613 -0.4971 -0.1226 23968TIP3 H226528 5.025 9.954 2.036 -0.1922 -0.3918 -0.3837 23969TIP3 OH226529 3.342 9.643 0.808 -0.3115 0.2514 -0.1238 23969TIP3 H126530 3.424 9.600 0.786 -0.1734 1.3747 -1.9646 23969TIP3 H226531 3.365 9.703 0.879 0.1898 -0.3151 0.2024 23970TIP3 OH226532 4.702 4.811 0.749 -0.1486 0.2334 0.4673 23970TIP3 H126533 4.713 4.716 0.757 0.8987 0.0548 -2.2248 23970TIP3 H226534 4.701 4.843 0.840 0.4694 -2.2129 1.4037 23971TIP3 OH226535 4.309 3.129 22.366 -0.1104 0.1262 0.3517 23971TIP3 H126536 4.352 3.078 22.435 -1.1775 0.4252 1.2563 23971TIP3 H226537 4.252 3.067 22.321 2.4713 -0.7537 -2.0782 23972TIP3 OH226538 8.976 0.362 19.163 0.3832 -0.0704 -0.0000 23972TIP3 H126539 8.997 0.270 19.146 -0.7069 -0.1066 -1.3895 23972TIP3 H226540 8.969 0.401 19.075 -1.4121 0.7944 0.4729 23973TIP3 OH226541 4.155 6.077 0.081 0.3553 0.3174 0.6362 23973TIP3 H126542 4.209 6.120 0.015 0.3067 -0.7802 -0.1390 23973TIP3 H226543 4.218 6.028 0.135 0.2673 0.1364 0.5754 23974TIP3 OH226544 9.445 6.821 0.580 0.3471 -0.1048 0.2808 23974TIP3 H126545 9.410 6.908 0.599 4.2381 1.6259 0.2827 23974TIP3 H226546 9.468 6.785 0.666 -0.8287 -1.0339 0.2401 23975TIP3 OH226547 11.275 11.413 2.560 0.6028 0.5021 0.4387 23975TIP3 H126548 11.268 11.496 2.513 -0.4706 0.1490 -0.0679 23975TIP3 H226549 11.218 11.425 2.637 2.3958 1.1001 1.7402 23976TIP3 OH226550 1.582 8.162 1.812 0.1855 0.2613 0.1679 23976TIP3 H126551 1.565 8.211 1.731 0.3326 -0.2273 -0.1590 23976TIP3 H226552 1.558 8.072 1.792 0.5726 0.0655 0.5549 23977TIP3 OH226553 5.717 9.569 22.219 -0.0358 -0.1969 0.0145 23977TIP3 H126554 5.753 9.577 22.130 0.6793 1.1683 0.4046 23977TIP3 H226555 5.640 9.626 22.219 0.1567 0.0635 0.3647 23978TIP3 OH226556 11.054 9.396 21.999 0.0101 0.0079 0.1361 23978TIP3 H126557 11.095 9.381 21.914 -0.2872 1.6733 -0.3320 23978TIP3 H226558 11.119 9.366 22.062 1.5692 1.6312 -0.6026 23979TIP3 OH226559 3.826 7.697 21.547 0.0445 -0.3174 0.2448 23979TIP3 H126560 3.752 7.755 21.530 0.5237 -0.0750 -1.0868 23979TIP3 H226561 3.903 7.754 21.545 0.3206 -0.6125 1.3346 23980TIP3 OH226562 4.879 9.395 21.193 -0.0468 -0.1953 0.5094 23980TIP3 H126563 4.862 9.443 21.275 1.8990 -1.8408 2.0019 23980TIP3 H226564 4.838 9.310 21.206 2.5505 -1.4814 1.0501 23981TIP3 OH226565 11.096 8.996 1.569 0.0602 0.2007 -0.0433 23981TIP3 H126566 11.071 8.970 1.657 -1.9170 -0.3983 -0.7398 23981TIP3 H226567 11.110 8.914 1.522 -1.4976 0.4193 -0.9609 23982TIP3 OH226568 0.287 7.912 1.660 0.4093 -0.5907 0.0871 23982TIP3 H126569 0.324 8.000 1.671 -0.4215 0.0101 -1.6002 23982TIP3 H226570 0.359 7.861 1.621 1.3793 -1.1316 2.3671 23983TIP3 OH226571 11.262 3.456 3.239 0.0219 -0.4287 0.2123 23983TIP3 H126572 11.208 3.466 3.318 -1.4618 1.3170 -0.9138 23983TIP3 H226573 11.215 3.391 3.186 0.2400 -0.5762 0.2046 23984TIP3 OH226574 3.907 4.463 22.032 -0.4358 0.1069 -0.4610 23984TIP3 H126575 3.965 4.388 22.016 -1.3374 -1.0608 1.3995 23984TIP3 H226576 3.958 4.522 22.087 0.9824 1.9008 -3.4688 23985TIP3 OH226577 10.122 6.086 19.111 0.1548 -0.0030 -0.0122 23985TIP3 H126578 10.112 6.045 19.196 -0.2611 -1.8602 -0.9055 23985TIP3 H226579 10.072 6.031 19.051 0.0022 1.5429 -1.3933 23986TIP3 OH226580 1.684 9.664 1.205 -0.7765 0.2826 0.6168 23986TIP3 H126581 1.746 9.689 1.136 -1.2651 -1.0717 -0.3458 23986TIP3 H226582 1.709 9.719 1.280 1.3030 0.1060 0.1261 23987TIP3 OH226583 4.241 11.154 19.768 0.3326 0.2192 -0.0038 23987TIP3 H126584 4.295 11.088 19.812 3.2289 2.3215 -0.1643 23987TIP3 H226585 4.230 11.223 19.833 -2.3073 -0.1040 0.0230 23988TIP3 OH226586 7.656 9.586 19.693 1.1837 -0.1651 -0.0322 23988TIP3 H126587 7.583 9.530 19.718 0.0211 0.3461 -2.0466 23988TIP3 H226588 7.732 9.529 19.695 1.1741 -0.3211 3.8215 23989TIP3 OH226589 3.549 8.424 22.002 0.0606 -0.4749 -0.6220 23989TIP3 H126590 3.485 8.357 21.975 -1.0105 -0.4727 1.6815 23989TIP3 H226591 3.515 8.506 21.967 -0.3768 -0.6977 -0.7226 23990TIP3 OH226592 1.189 3.992 19.642 -0.0683 -0.0565 0.2004 23990TIP3 H126593 1.242 3.923 19.602 1.4434 0.5330 1.0786 23990TIP3 H226594 1.200 4.068 19.585 -0.9368 -0.2498 -0.2398 23991TIP3 OH226595 9.480 5.627 2.814 -0.1409 0.5829 -0.1168 23991TIP3 H126596 9.467 5.549 2.761 1.5993 0.7891 -0.9200 23991TIP3 H226597 9.544 5.600 2.880 0.2499 1.2417 -0.2200 23992TIP3 OH226598 8.346 9.058 0.743 0.0043 0.0120 -0.3898 23992TIP3 H126599 8.399 8.988 0.707 -0.7313 -0.4942 -0.5081 23992TIP3 H226600 8.282 9.078 0.675 -0.5350 -0.0186 0.1051 23993TIP3 OH226601 11.504 1.780 20.270 0.0641 0.1597 0.0365 23993TIP3 H126602 11.584 1.767 20.321 0.3727 -0.1592 -0.5216 23993TIP3 H226603 11.449 1.704 20.293 -0.2012 0.5247 0.6342 23994TIP3 OH226604 3.079 1.223 21.376 0.3532 0.2539 -0.2063 23994TIP3 H126605 3.014 1.289 21.401 -1.2201 -0.1579 -2.8024 23994TIP3 H226606 3.105 1.247 21.287 1.4588 -1.3272 -0.3459 23995TIP3 OH226607 9.930 4.910 21.211 0.4395 -0.3243 0.2880 23995TIP3 H126608 9.919 5.000 21.180 1.9534 -0.3706 -0.4824 23995TIP3 H226609 9.885 4.857 21.146 -1.2586 -0.1148 1.2272 23996TIP3 OH226610 7.560 1.617 1.936 0.1689 0.2717 -0.1887 23996TIP3 H126611 7.549 1.552 1.867 1.7047 0.6157 -0.8005 23996TIP3 H226612 7.552 1.701 1.891 2.2029 0.5131 -0.2029 23997TIP3 OH226613 9.488 5.879 21.871 0.8218 0.5122 -0.6584 23997TIP3 H126614 9.452 5.796 21.899 0.3436 1.5752 2.2548 23997TIP3 H226615 9.583 5.868 21.879 0.7333 0.4632 0.6575 23998TIP3 OH226616 2.399 6.836 1.922 -0.2927 -0.4822 -0.0418 23998TIP3 H126617 2.317 6.859 1.966 -0.8261 -1.9019 -0.2656 23998TIP3 H226618 2.467 6.883 1.971 -1.2311 0.7727 0.1009 23999TIP3 OH226619 3.436 11.092 21.718 -0.1551 0.1809 -0.9918 23999TIP3 H126620 3.531 11.102 21.723 -0.2030 0.3943 -0.3277 23999TIP3 H226621 3.415 11.026 21.784 -0.0968 -2.9017 -3.7742 24000TIP3 OH226622 0.865 8.646 20.240 -0.3706 0.6974 0.1052 24000TIP3 H126623 0.874 8.641 20.145 -1.8522 -0.5228 -0.0048 24000TIP3 H226624 0.921 8.575 20.273 -0.7436 0.3771 0.0617 24001TIP3 OH226625 11.360 0.983 18.678 0.4014 0.4434 0.0275 24001TIP3 H126626 11.335 1.073 18.698 1.5366 1.2218 -1.7373 24001TIP3 H226627 11.406 0.989 18.594 1.9168 -1.5634 0.6158 24002TIP3 OH226628 4.925 0.316 22.174 0.4047 -0.0536 0.1011 24002TIP3 H126629 4.901 0.276 22.090 0.6703 0.7552 -0.3717 24002TIP3 H226630 4.842 0.347 22.210 0.2866 -0.4223 0.1478 24003TIP3 OH226631 8.572 0.414 20.056 0.0429 0.8134 -0.2170 24003TIP3 H126632 8.628 0.492 20.060 1.5766 -0.2321 -0.2380 24003TIP3 H226633 8.620 0.354 19.998 -0.6849 -0.4700 0.4780 24004TIP3 OH226634 0.644 4.785 1.204 -0.5446 -0.3342 0.3071 24004TIP3 H126635 0.633 4.794 1.109 -0.5864 0.5582 0.3906 24004TIP3 H226636 0.726 4.831 1.223 0.4051 -2.0047 0.4791 24005TIP3 OH226637 3.001 7.512 4.140 0.2150 0.3075 0.0608 24005TIP3 H126638 3.052 7.468 4.072 0.7045 -0.2616 0.7823 24005TIP3 H226639 2.986 7.600 4.106 -0.9057 -0.4210 -1.4883 24006TIP3 OH226640 11.514 5.261 0.060 0.1179 -0.2159 0.8063 24006TIP3 H126641 11.588 5.322 0.057 0.0627 -0.1651 -1.3906 24006TIP3 H226642 11.451 5.299 -0.001 0.4002 -2.8262 -1.2728 24007TIP3 OH226643 10.865 1.330 1.328 0.3116 -0.3196 -0.7141 24007TIP3 H126644 10.814 1.288 1.397 0.2990 1.0419 0.1384 24007TIP3 H226645 10.923 1.261 1.296 -0.8073 -1.4105 -0.4810 24008TIP3 OH226646 11.566 2.272 21.709 -0.2743 -0.0959 0.3012 24008TIP3 H126647 11.472 2.255 21.713 -0.4125 0.7431 0.9206 24008TIP3 H226648 11.580 2.346 21.768 0.6242 0.4502 -0.5518 24009TIP3 OH226649 1.336 1.587 21.413 0.4107 0.4585 0.5019 24009TIP3 H126650 1.259 1.645 21.407 0.1616 0.2116 1.2099 24009TIP3 H226651 1.377 1.610 21.496 1.1587 0.6383 0.0952 24010TIP3 OH226652 10.423 6.037 21.934 -0.0131 0.5601 0.1164 24010TIP3 H126653 10.498 6.009 21.881 0.4358 -1.1645 1.5734 24010TIP3 H226654 10.347 5.999 21.889 0.2872 -0.2673 0.3002 24011TIP3 OH226655 2.325 3.348 3.159 0.3811 0.3398 -0.4740 24011TIP3 H126656 2.368 3.421 3.204 0.9672 0.4833 -1.2452 24011TIP3 H226657 2.396 3.299 3.119 -0.0601 -0.3364 -0.4336 24012TIP3 OH226658 8.344 9.964 0.639 0.2295 0.4312 0.0342 24012TIP3 H126659 8.296 9.911 0.702 0.4009 0.6350 0.3376 24012TIP3 H226660 8.411 10.009 0.691 0.1158 0.9053 -0.2268 24013TIP3 OH226661 6.360 10.602 0.201 -0.0443 0.1542 -0.0774 24013TIP3 H126662 6.329 10.524 0.155 0.8782 0.0968 -0.6363 24013TIP3 H226663 6.309 10.604 0.282 0.5981 -1.5878 0.4165 24014TIP3 OH226664 3.496 1.506 22.375 0.6342 -0.2271 0.3640 24014TIP3 H126665 3.544 1.557 22.309 -1.0490 2.1117 0.8169 24014TIP3 H226666 3.472 1.425 22.330 0.7934 0.6679 -1.4331 24015TIP3 OH226667 5.467 2.469 0.844 0.1564 0.6561 0.2827 24015TIP3 H126668 5.449 2.554 0.883 -0.6327 -0.1700 1.8064 24015TIP3 H226669 5.542 2.436 0.893 0.3914 0.4044 -0.2321 24016TIP3 OH226670 8.536 0.641 0.980 -0.6142 -0.0040 -0.1938 24016TIP3 H126671 8.630 0.661 0.979 -0.9016 1.5792 0.8990 24016TIP3 H226672 8.526 0.578 1.051 -0.2006 -1.3075 -1.2586 24017TIP3 OH226673 11.216 7.364 19.587 -0.1387 0.4248 -0.4186 24017TIP3 H126674 11.202 7.405 19.672 1.1434 1.5459 -0.7013 24017TIP3 H226675 11.311 7.355 19.580 -0.2424 -0.0357 -1.5514 24018TIP3 OH226676 6.236 8.287 19.266 0.1875 -0.0595 -0.8421 24018TIP3 H126677 6.267 8.212 19.214 0.4004 0.5158 -1.5551 24018TIP3 H226678 6.161 8.321 19.217 -0.1820 -0.0610 -0.2911 24019TIP3 OH226679 9.413 8.689 19.634 0.2661 0.0452 0.0121 24019TIP3 H126680 9.329 8.709 19.594 0.4174 -0.1697 -0.4294 24019TIP3 H226681 9.472 8.758 19.601 -0.5198 2.4756 3.2374 24020TIP3 OH226682 3.367 11.276 21.984 -0.3826 0.3256 -0.4349 24020TIP3 H126683 3.354 11.229 21.902 0.7004 -1.3353 0.3005 24020TIP3 H226684 3.279 11.294 22.016 -0.8348 -1.5445 -0.5594 24021TIP3 OH226685 6.483 2.356 20.194 0.1920 0.0925 -0.1001 24021TIP3 H126686 6.419 2.398 20.137 1.2071 0.4956 -0.9741 24021TIP3 H226687 6.553 2.328 20.135 0.9280 -0.1256 0.8538 24022TIP3 OH226688 0.815 7.216 20.694 0.2918 0.1873 0.1041 24022TIP3 H126689 0.790 7.146 20.635 1.6440 -0.1381 -0.1225 24022TIP3 H226690 0.765 7.292 20.663 -1.9529 -0.8463 0.9708 24023TIP3 OH226691 11.129 4.962 22.229 0.1492 -0.5963 -0.0373 24023TIP3 H126692 11.158 4.931 22.315 -0.9623 -2.4998 -0.2836 24023TIP3 H226693 11.206 4.951 22.173 0.4728 -0.6776 0.4160 24024TIP3 OH226694 7.444 6.405 0.914 -0.1536 -0.4235 0.2322 24024TIP3 H126695 7.517 6.454 0.875 -0.1552 -0.5050 0.1267 24024TIP3 H226696 7.371 6.417 0.853 -0.3644 0.0468 0.5764 24025TIP3 OH226697 2.895 6.792 3.152 0.4535 -0.3141 -0.2353 24025TIP3 H126698 2.945 6.759 3.078 0.5011 -0.4386 -0.1482 24025TIP3 H226699 2.937 6.753 3.229 -1.3507 -2.5740 -0.2924 24026TIP3 OH226700 0.439 6.097 2.289 0.3720 -0.3318 -0.5714 24026TIP3 H126701 0.403 6.009 2.282 0.3476 -0.2327 -2.0847 24026TIP3 H226702 0.450 6.111 2.383 0.2400 -1.8844 -0.2942 24027TIP3 OH226703 2.492 9.131 20.008 0.1178 -0.0186 -0.0617 24027TIP3 H126704 2.408 9.127 19.962 -0.3294 -0.5690 0.7920 24027TIP3 H226705 2.512 9.040 20.029 0.3700 0.2232 0.7548 24028TIP3 OH226706 8.335 8.761 19.536 0.4607 -0.0885 0.7473 24028TIP3 H126707 8.417 8.789 19.494 0.3486 0.2922 0.7749 24028TIP3 H226708 8.337 8.666 19.531 -0.4120 -0.0384 -1.8060 24029TIP3 OH226709 10.358 1.236 21.834 -0.2215 -0.0651 0.0727 24029TIP3 H126710 10.449 1.253 21.812 0.7180 -0.5422 3.1455 24029TIP3 H226711 10.331 1.166 21.775 1.8901 -0.9873 0.1434 24030TIP3 OH226712 11.128 8.940 2.781 0.3843 0.1966 0.0740 24030TIP3 H126713 11.156 8.961 2.870 -0.4574 -1.1495 0.6938 24030TIP3 H226714 11.121 8.845 2.780 0.2036 0.2071 -1.3831 24031TIP3 OH226715 6.743 7.891 21.193 0.0214 0.1594 0.2540 24031TIP3 H126716 6.810 7.874 21.259 -0.5977 0.8921 1.0942 24031TIP3 H226717 6.752 7.984 21.172 -0.8274 0.3030 0.4942 24032TIP3 OH226718 6.490 0.469 18.467 -0.1056 -0.3032 -0.2700 24032TIP3 H126719 6.585 0.463 18.457 -0.0046 -0.9805 0.9120 24032TIP3 H226720 6.476 0.551 18.516 -0.1959 0.1489 -1.0332 24033TIP3 OH226721 4.570 1.067 22.181 0.5383 -0.1087 0.2206 24033TIP3 H126722 4.520 1.050 22.261 1.3671 -2.0273 0.3821 24033TIP3 H226723 4.512 1.121 22.127 -1.2267 -1.2291 0.9148 24034TIP3 OH226724 2.632 2.312 21.924 -0.1024 -0.0017 -0.6924 24034TIP3 H126725 2.699 2.374 21.954 0.7227 -1.3785 0.3751 24034TIP3 H226726 2.554 2.336 21.974 1.0048 -1.6839 2.0504 24035TIP3 OH226727 4.740 7.742 1.909 0.6109 0.3699 -0.1430 24035TIP3 H126728 4.663 7.689 1.930 0.2298 0.5103 -1.1694 24035TIP3 H226729 4.809 7.678 1.893 0.0182 0.1359 -1.9153 24036TIP3 OH226730 7.131 8.338 2.408 -0.1776 0.2799 0.3840 24036TIP3 H126731 7.187 8.351 2.485 1.5701 3.2714 -1.1953 24036TIP3 H226732 7.193 8.328 2.335 -1.7760 -1.5264 -0.8337 24037TIP3 OH226733 7.353 5.311 21.237 0.0635 0.1699 -0.3223 24037TIP3 H126734 7.341 5.259 21.157 0.5440 1.2865 -1.1340 24037TIP3 H226735 7.367 5.245 21.306 1.2153 -0.7730 -1.4207 24038TIP3 OH226736 7.687 1.370 20.792 0.8667 -0.2552 0.2131 24038TIP3 H126737 7.615 1.368 20.729 -0.2825 1.4149 1.3673 24038TIP3 H226738 7.736 1.290 20.775 -0.5609 -0.8506 -1.4350 24039TIP3 OH226739 10.838 7.236 18.945 0.2407 0.3327 0.4470 24039TIP3 H126740 10.923 7.217 18.905 0.6801 -0.5962 1.7684 24039TIP3 H226741 10.821 7.327 18.921 2.9237 1.4820 2.3520 24040TIP3 OH226742 0.005 6.798 19.656 -0.4183 -0.4704 0.0967 24040TIP3 H126743 0.071 6.739 19.620 1.0048 0.6866 0.7416 24040TIP3 H226744 0.050 6.845 19.726 -1.5126 1.3703 -0.3814 24041TIP3 OH226745 11.076 0.937 1.447 0.3758 -0.1694 -0.1111 24041TIP3 H126746 11.100 0.846 1.463 -0.9092 -0.2697 1.4803 24041TIP3 H226747 11.016 0.934 1.372 0.4959 -0.6026 -0.1898 24042TIP3 OH226748 2.703 0.053 21.502 -1.2912 -0.2686 -0.1007 24042TIP3 H126749 2.649 0.000 21.444 -1.0391 -1.1175 0.4146 24042TIP3 H226750 2.769 -0.008 21.535 -0.6967 0.4905 0.1317 24043TIP3 OH226751 1.002 6.766 1.865 -0.0303 -0.0101 0.7381 24043TIP3 H126752 0.998 6.701 1.795 -1.1534 -0.2639 1.0213 24043TIP3 H226753 0.966 6.845 1.825 -2.6525 -0.6865 1.5571 24044TIP3 OH226754 9.449 6.947 21.924 -0.5497 -0.4886 -0.0282 24044TIP3 H126755 9.466 7.032 21.882 1.2014 -0.6146 0.3581 24044TIP3 H226756 9.461 6.883 21.854 -0.4635 -0.5061 0.0022 24045TIP3 OH226757 0.347 4.633 19.744 -0.6373 0.7296 0.1339 24045TIP3 H126758 0.290 4.643 19.668 0.0017 -0.9100 -0.6159 24045TIP3 H226759 0.294 4.585 19.807 -1.0121 1.6816 0.5523 24046TIP3 OH226760 0.697 2.045 1.640 -0.2518 0.6395 -0.0180 24046TIP3 H126761 0.644 1.965 1.645 -1.2179 1.2706 -0.0499 24046TIP3 H226762 0.749 2.045 1.720 -0.9138 0.4414 0.4152 24047TIP3 OH226763 2.280 3.136 2.051 0.1850 -0.3481 0.0537 24047TIP3 H126764 2.356 3.150 2.108 -1.2339 -0.4803 2.0693 24047TIP3 H226765 2.256 3.223 2.021 0.5068 -0.1884 0.2555 24048TIP3 OH226766 2.471 7.618 1.198 -0.0371 -0.1251 0.4474 24048TIP3 H126767 2.434 7.703 1.177 -2.1737 -0.7758 1.2954 24048TIP3 H226768 2.402 7.555 1.176 2.5480 -2.0450 -3.1973 24049TIP3 OH226769 4.235 10.288 19.451 -0.2820 -0.0403 -0.6282 24049TIP3 H126770 4.207 10.374 19.484 -1.2731 -0.1779 -1.0651 24049TIP3 H226771 4.227 10.230 19.526 -1.9998 -0.2387 -0.9127 24050TIP3 OH226772 2.627 3.774 19.572 -0.2236 -0.2401 -0.7780 24050TIP3 H126773 2.572 3.776 19.651 -1.2279 0.8462 -1.4816 24050TIP3 H226774 2.658 3.683 19.568 -0.1582 -0.3339 0.8399 24051TIP3 OH226775 3.590 4.212 1.321 0.1456 -0.3361 -0.5353 24051TIP3 H126776 3.559 4.139 1.374 -0.8512 -0.1909 -0.8906 24051TIP3 H226777 3.518 4.230 1.260 0.7801 0.2824 -1.1293 24052TIP3 OH226778 9.717 4.848 0.847 0.4584 -0.3217 0.4272 24052TIP3 H126779 9.737 4.882 0.760 0.2935 0.2715 0.6220 24052TIP3 H226780 9.759 4.909 0.908 -1.2276 0.5065 0.8251 24053TIP3 OH226781 1.210 11.183 18.335 0.6635 -0.4793 -0.3835 24053TIP3 H126782 1.184 11.275 18.331 1.9298 -0.0589 0.3379 24053TIP3 H226783 1.129 11.136 18.355 -0.1418 0.3890 -1.4668 24054TIP3 OH226784 3.266 6.189 0.599 -0.0570 -0.4018 -0.0394 24054TIP3 H126785 3.358 6.161 0.591 0.4559 0.2241 2.6935 24054TIP3 H226786 3.221 6.111 0.633 0.0006 -0.0173 0.9676 24055TIP3 OH226787 9.319 6.429 22.265 -0.6968 -0.2210 -0.7058 24055TIP3 H126788 9.273 6.370 22.205 -0.6107 -1.0550 0.0236 24055TIP3 H226789 9.377 6.372 22.316 -0.9615 0.4135 0.3564 24056TIP3 OH226790 8.572 6.897 1.734 -0.0038 -0.1357 -0.0128 24056TIP3 H126791 8.610 6.819 1.694 -1.0499 0.4093 -2.2088 24056TIP3 H226792 8.611 6.970 1.686 -1.5894 0.5327 -0.3579 24057TIP3 OH226793 9.708 4.303 0.933 -0.4305 0.1317 0.0386 24057TIP3 H126794 9.746 4.360 0.999 1.3792 -0.7482 -0.1868 24057TIP3 H226795 9.750 4.218 0.946 -4.0147 -1.6860 1.2804 24058TIP3 OH226796 11.022 3.683 1.658 1.2769 -0.1164 0.2689 24058TIP3 H126797 11.077 3.759 1.672 1.4816 -0.3129 0.5482 24058TIP3 H226798 10.990 3.659 1.745 0.5555 0.1360 0.0838 24059TIP3 OH226799 3.059 11.192 20.409 -0.6248 0.1862 -0.1976 24059TIP3 H126800 3.074 11.098 20.407 -0.0490 0.2612 0.3831 24059TIP3 H226801 3.145 11.231 20.391 -1.1831 0.6183 -2.3069 24060TIP3 OH226802 2.668 8.675 1.847 0.0822 -0.4125 0.9492 24060TIP3 H126803 2.732 8.604 1.853 -0.2571 -0.7272 0.8754 24060TIP3 H226804 2.584 8.634 1.866 -0.4457 -0.5437 -1.3884 24061TIP3 OH226805 0.924 7.385 1.849 0.5133 0.0861 -0.1232 24061TIP3 H126806 0.972 7.322 1.904 -0.8485 -1.3901 -0.5478 24061TIP3 H226807 0.880 7.443 1.911 0.3529 -0.5049 0.3297 24062TIP3 OH226808 8.742 8.076 3.651 -0.0005 0.5566 -0.1161 24062TIP3 H126809 8.743 8.104 3.743 0.7965 1.4838 -0.3786 24062TIP3 H226810 8.660 8.109 3.617 -0.4013 0.0194 0.3161 24063TIP3 OH226811 3.216 2.036 1.592 0.1421 -0.5448 0.3167 24063TIP3 H126812 3.122 2.049 1.586 0.2301 -0.1008 -0.1831 24063TIP3 H226813 3.233 2.022 1.685 -0.5257 -1.5290 0.3019 24064TIP3 OH226814 5.793 4.129 18.957 -0.0410 0.2574 0.4005 24064TIP3 H126815 5.734 4.175 18.897 0.2107 0.7640 0.5346 24064TIP3 H226816 5.735 4.075 19.011 -0.4188 0.9776 0.7345 24065TIP3 OH226817 8.308 0.622 0.100 0.2472 -0.0245 0.3246 24065TIP3 H126818 8.279 0.585 0.183 -0.0306 0.4293 0.4311 24065TIP3 H226819 8.305 0.548 0.038 -0.4629 -0.1414 0.4957 24066TIP3 OH226820 5.613 7.028 19.325 -0.0484 -0.2231 -0.0198 24066TIP3 H126821 5.676 6.960 19.347 0.8881 1.0626 1.5284 24066TIP3 H226822 5.539 7.014 19.385 -0.2047 -0.3583 -0.2453 24067TIP3 OH226823 2.347 8.222 21.927 -0.2417 -0.2006 0.3083 24067TIP3 H126824 2.329 8.254 21.838 0.6781 -0.1535 0.1297 24067TIP3 H226825 2.339 8.299 21.983 1.7588 0.3449 -0.0917 24068TIP3 OH226826 8.501 8.569 21.375 -0.5438 -0.4043 -0.2759 24068TIP3 H126827 8.591 8.539 21.381 -0.7000 -0.7160 0.6654 24068TIP3 H226828 8.474 8.546 21.286 -0.2611 -1.9637 0.0154 24069TIP3 OH226829 4.436 6.196 19.966 0.6376 -0.1705 0.0397 24069TIP3 H126830 4.394 6.258 20.026 0.9613 -1.4148 1.6312 24069TIP3 H226831 4.469 6.250 19.895 -0.9992 1.2005 0.2596 24070TIP3 OH226832 7.196 3.097 21.478 0.4561 0.8924 0.1479 24070TIP3 H126833 7.156 3.138 21.555 -1.3302 -1.1702 0.4126 24070TIP3 H226834 7.289 3.096 21.497 0.1664 1.4852 1.7686 24071TIP3 OH226835 10.488 4.642 2.702 -0.3021 -0.4397 0.7922 24071TIP3 H126836 10.436 4.707 2.655 -1.7412 -1.0599 1.4532 24071TIP3 H226837 10.516 4.686 2.781 -0.4878 -0.3295 0.7976 24072TIP3 OH226838 7.733 0.671 2.379 0.0514 -0.4237 0.1047 24072TIP3 H126839 7.658 0.723 2.348 -1.1244 -1.1795 1.5642 24072TIP3 H226840 7.739 0.598 2.317 -0.6948 -0.5768 0.2028 24073TIP3 OH226841 8.197 5.166 1.337 -0.6297 -0.0616 0.8767 24073TIP3 H126842 8.176 5.235 1.400 -3.0604 0.6766 -0.5980 24073TIP3 H226843 8.112 5.136 1.304 0.4823 -1.3314 -1.0920 24074TIP3 OH226844 3.560 6.125 2.184 0.1643 0.5155 -0.3058 24074TIP3 H126845 3.573 6.031 2.198 -0.0797 0.6178 0.6670 24074TIP3 H226846 3.468 6.140 2.204 -0.1124 0.7676 -1.6530 24075TIP3 OH226847 4.821 6.704 0.225 0.8101 -0.3116 0.2198 24075TIP3 H126848 4.840 6.680 0.316 0.7453 0.2031 0.3725 24075TIP3 H226849 4.755 6.773 0.232 2.3035 1.2280 -0.1148 24076TIP3 OH226850 1.787 2.948 1.664 0.8631 0.1643 0.1593 24076TIP3 H126851 1.713 2.917 1.613 -0.3567 1.8151 0.8323 24076TIP3 H226852 1.864 2.925 1.612 -0.2091 -0.1187 -1.3559 24077TIP3 OH226853 2.086 8.976 0.960 -0.2935 0.4283 -0.1597 24077TIP3 H126854 2.028 9.052 0.951 0.8923 1.6167 1.4160 24077TIP3 H226855 2.171 9.014 0.985 1.6013 -1.1238 -3.5785 24078TIP3 OH226856 0.891 7.003 19.970 -0.2534 -0.1124 0.3103 24078TIP3 H126857 0.902 7.074 19.907 -0.1297 2.0909 2.6665 24078TIP3 H226858 0.938 6.929 19.931 0.1481 1.2368 -1.9597 24079TIP3 OH226859 2.308 9.030 0.747 0.0973 0.0834 0.0591 24079TIP3 H126860 2.329 9.090 0.818 -1.0784 -0.2884 0.7478 24079TIP3 H226861 2.329 8.943 0.782 4.6476 0.0898 -1.9266 24080TIP3 OH226862 9.537 1.236 19.858 0.0370 -0.3036 0.1168 24080TIP3 H126863 9.587 1.311 19.828 0.5345 -0.5809 0.2372 24080TIP3 H226864 9.474 1.218 19.787 -1.6284 1.5835 1.0091 24081TIP3 OH226865 4.901 8.613 2.243 -0.0381 -0.2363 0.2136 24081TIP3 H126866 4.840 8.597 2.171 -2.2212 0.0968 1.8884 24081TIP3 H226867 4.945 8.695 2.219 -1.1717 0.1987 -0.4650 24082TIP3 OH226868 6.951 4.641 1.156 -0.6084 -0.3296 -0.1845 24082TIP3 H126869 7.035 4.617 1.195 -0.9269 1.9932 2.2260 24082TIP3 H226870 6.974 4.700 1.084 -0.1332 -0.6483 -0.2964 24083TIP3 OH226871 9.573 5.743 3.223 -0.0494 0.2170 -0.1720 24083TIP3 H126872 9.516 5.811 3.259 -1.7373 -1.1497 -0.1282 24083TIP3 H226873 9.626 5.714 3.298 -1.2688 -0.3744 0.4954 24084TIP3 OH226874 6.993 7.620 1.594 -0.1586 0.3379 0.3139 24084TIP3 H126875 7.001 7.599 1.501 0.3954 1.5714 0.0523 24084TIP3 H226876 6.933 7.694 1.597 1.1385 1.4278 0.7368 24085TIP3 OH226877 8.413 0.280 21.546 0.3444 0.0625 0.3379 24085TIP3 H126878 8.405 0.354 21.485 -0.1444 -0.2814 -0.0266 24085TIP3 H226879 8.506 0.260 21.547 0.4986 0.7780 0.5500 24086TIP3 OH226880 10.746 8.907 0.334 -0.0373 0.0798 0.0806 24086TIP3 H126881 10.657 8.940 0.350 0.2430 1.1153 -0.4299 24086TIP3 H226882 10.801 8.958 0.393 0.2381 -0.4947 0.3258 24087TIP3 OH226883 10.449 2.185 1.468 -0.1270 -0.3942 -0.0738 24087TIP3 H126884 10.524 2.219 1.518 0.2508 -1.6445 0.2318 24087TIP3 H226885 10.436 2.097 1.502 -0.9259 -0.6563 -1.0375 24088TIP3 OH226886 1.754 8.982 1.741 -0.3452 -0.6658 -0.2562 24088TIP3 H126887 1.700 9.047 1.696 -1.1363 -0.6861 0.6367 24088TIP3 H226888 1.810 9.034 1.798 -0.2739 -0.7162 -0.2803 24089TIP3 OH226889 7.919 10.147 0.944 0.1315 -0.2681 0.3404 24089TIP3 H126890 7.862 10.074 0.921 -0.1675 0.2942 -0.7659 24089TIP3 H226891 8.008 10.115 0.927 -0.0529 -0.0183 -1.2542 24090TIP3 OH226892 10.861 9.050 2.123 0.2613 0.8315 0.6979 24090TIP3 H126893 10.900 9.115 2.065 1.3274 -0.7700 -0.4624 24090TIP3 H226894 10.925 9.037 2.193 0.0362 1.0529 0.9466 24091TIP3 OH226895 6.474 10.229 21.361 0.7236 0.1942 0.3052 24091TIP3 H126896 6.402 10.178 21.397 -0.1866 2.9421 2.7249 24091TIP3 H226897 6.443 10.256 21.275 -1.0747 1.0902 1.1844 24092TIP3 OH226898 0.158 8.642 20.759 -0.1904 0.1650 0.5738 24092TIP3 H126899 0.142 8.558 20.715 1.5542 -0.6443 1.3832 24092TIP3 H226900 0.114 8.707 20.705 -1.7273 -1.2913 0.0132 24093TIP3 OH226901 9.010 3.894 20.277 0.1686 -0.0842 -0.3679 24093TIP3 H126902 8.943 3.909 20.344 -0.1366 2.2493 -1.1052 24093TIP3 H226903 9.012 3.975 20.227 3.2031 -0.2724 -0.7132 24094TIP3 OH226904 0.369 8.499 0.819 -0.5501 -0.0874 0.2967 24094TIP3 H126905 0.325 8.537 0.744 0.0574 0.0188 -0.0139 24094TIP3 H226906 0.439 8.446 0.781 0.6384 1.0715 0.8135 24095TIP3 OH226907 10.254 8.503 -0.013 -0.5201 0.1650 0.6096 24095TIP3 H126908 10.347 8.488 -0.002 0.0001 1.2695 -1.7172 24095TIP3 H226909 10.239 8.590 0.024 -0.4898 0.2712 0.3726 24096TIP3 OH226910 7.697 10.003 2.001 -0.3388 -0.3380 -0.2377 24096TIP3 H126911 7.745 10.034 1.923 -0.0314 -1.9513 -0.7237 24096TIP3 H226912 7.764 9.964 2.056 -0.9170 -1.5460 -0.3703 24097TIP3 OH226913 0.760 6.155 1.358 0.0389 -0.1067 0.2061 24097TIP3 H126914 0.845 6.117 1.336 -0.0814 0.2329 -0.9180 24097TIP3 H226915 0.746 6.132 1.450 0.0951 -2.5377 -0.3287 24098TIP3 OH226916 4.005 5.053 21.348 -0.3451 0.6142 0.5022 24098TIP3 H126917 3.971 4.981 21.402 -2.5807 0.7208 -0.6326 24098TIP3 H226918 4.036 5.011 21.268 -1.1533 0.8360 0.0618 24099TIP3 OH226919 11.254 11.379 20.986 -0.7118 -0.2076 0.2261 24099TIP3 H126920 11.201 11.313 21.032 -0.7121 -0.6117 -0.3422 24099TIP3 H226921 11.331 11.331 20.956 1.3940 0.9029 3.3338 24100TIP3 OH226922 10.216 4.393 2.897 0.6324 0.3438 -0.3780 24100TIP3 H126923 10.121 4.384 2.894 0.7706 -1.4622 -0.6768 24100TIP3 H226924 10.231 4.486 2.916 -1.1532 0.8877 -1.3900 24101TIP3 OH226925 8.387 7.135 21.130 0.0377 0.1027 -0.3203 24101TIP3 H126926 8.468 7.096 21.162 0.1389 0.7280 0.2124 24101TIP3 H226927 8.358 7.191 21.202 -0.4588 0.4817 -0.8110 24102TIP3 OH226928 8.342 5.064 21.584 0.1556 -0.3683 -0.3033 24102TIP3 H126929 8.267 5.010 21.609 0.8734 -1.1920 0.1285 24102TIP3 H226930 8.395 5.069 21.664 0.4773 0.3490 -0.5525 24103TIP3 OH226931 1.520 1.419 1.578 -0.2030 -0.2784 -0.5195 24103TIP3 H126932 1.511 1.357 1.651 -0.0728 -0.8949 -1.0155 24103TIP3 H226933 1.526 1.363 1.501 -3.7393 0.3881 -1.4231 24104TIP3 OH226934 4.296 4.331 1.074 0.7480 -0.0416 -0.7706 24104TIP3 H126935 4.326 4.355 0.987 1.4990 1.0592 -0.2321 24104TIP3 H226936 4.374 4.340 1.130 -0.0122 0.5686 0.2369 24105TIP3 OH226937 3.136 11.114 20.874 0.4544 -0.1298 0.2953 24105TIP3 H126938 3.119 11.026 20.910 -1.0669 0.0469 0.0639 24105TIP3 H226939 3.222 11.137 20.909 0.8294 -1.6617 0.4609 24106TIP3 OH226940 6.372 11.116 2.680 -0.2486 -0.1937 -0.3747 24106TIP3 H126941 6.439 11.047 2.681 -0.8103 -0.7953 -1.9319 24106TIP3 H226942 6.419 11.195 2.657 0.1392 -0.3437 -0.1177 24107TIP3 OH226943 10.128 7.997 21.486 -0.1133 0.1567 0.0114 24107TIP3 H126944 10.142 7.940 21.410 -0.0578 -0.2359 0.3080 24107TIP3 H226945 10.176 8.077 21.466 -0.9387 0.4701 -0.8186 24108TIP3 OH226946 6.674 4.631 22.219 0.5141 0.3113 0.5146 24108TIP3 H126947 6.623 4.694 22.168 -0.1127 -0.5196 0.0816 24108TIP3 H226948 6.760 4.671 22.228 0.4381 0.7729 -0.6425 24109TIP3 OH226949 6.080 5.345 20.688 0.0955 0.2245 0.1322 24109TIP3 H126950 6.176 5.344 20.684 0.1015 -0.0381 0.3675 24109TIP3 H226951 6.055 5.411 20.623 0.3358 -1.2916 -1.5558 24110TIP3 OH226952 0.589 7.943 20.463 0.0010 0.2204 -0.3631 24110TIP3 H126953 0.672 7.904 20.493 0.1698 2.0076 1.7820 24110TIP3 H226954 0.598 8.036 20.484 -1.3405 1.0292 -3.0442 24111TIP3 OH226955 1.006 8.062 3.120 -0.0330 0.4173 -0.2647 24111TIP3 H126956 0.973 8.131 3.177 1.7167 0.2575 1.0357 24111TIP3 H226957 1.078 8.104 3.072 1.5804 -0.6260 1.1166 24112TIP3 OH226958 0.688 8.134 1.711 0.3455 0.6067 -0.1109 24112TIP3 H126959 0.651 8.069 1.771 1.2319 -0.9054 -1.1383 24112TIP3 H226960 0.748 8.185 1.765 1.8866 -1.3617 0.1696 24113TIP3 OH226961 2.341 11.471 1.994 0.6246 0.6012 0.1928 24113TIP3 H126962 2.284 11.439 1.925 1.4268 0.1672 -0.2790 24113TIP3 H226963 2.400 11.532 1.950 -0.3410 2.1407 0.9206 24114TIP3 OH226964 6.761 7.107 2.422 -0.4116 0.0100 -0.2867 24114TIP3 H126965 6.747 7.198 2.394 -1.1006 -0.3708 -1.2130 24114TIP3 H226966 6.763 7.057 2.341 1.0790 -0.6767 0.1440 24115TIP3 OH226967 0.289 11.144 2.523 0.2842 0.3905 0.2219 24115TIP3 H126968 0.307 11.083 2.452 0.5434 -0.1368 0.7369 24115TIP3 H226969 0.230 11.097 2.582 -0.9458 1.2667 -0.2600 24116TIP3 OH226970 6.009 3.923 0.150 0.6672 0.3016 -0.5409 24116TIP3 H126971 5.917 3.940 0.171 1.4269 3.4876 0.7895 24116TIP3 H226972 6.043 3.879 0.227 0.6288 0.6592 -0.3169 24117TIP3 OH226973 3.838 3.806 3.759 0.1538 -0.3878 0.4075 24117TIP3 H126974 3.752 3.767 3.778 -0.8930 1.4812 -0.1950 24117TIP3 H226975 3.818 3.895 3.732 2.2595 -0.1533 -0.5731 24118TIP3 OH226976 4.888 11.170 22.445 -0.1823 0.2374 -0.4766 24118TIP3 H126977 4.969 11.205 22.407 0.4563 -0.2088 0.4659 24118TIP3 H226978 4.850 11.244 22.493 0.8736 -0.1761 1.0349 24119TIP3 OH226979 8.844 7.199 0.524 -0.1800 0.6442 -0.0989 24119TIP3 H126980 8.934 7.222 0.548 0.2466 -2.1854 1.5480 24119TIP3 H226981 8.790 7.268 0.560 1.2784 2.2824 -0.9156 24120TIP3 OH226982 3.481 8.956 3.723 0.5037 0.1391 0.0376 24120TIP3 H126983 3.394 8.918 3.731 0.1969 0.0833 -2.6129 24120TIP3 H226984 3.486 8.986 3.632 2.5892 1.8383 0.6312 24121TIP3 OH226985 3.581 6.165 0.559 -0.2837 0.3994 -0.0788 24121TIP3 H126986 3.544 6.078 0.571 -1.9482 1.2686 1.6911 24121TIP3 H226987 3.659 6.166 0.615 -0.5429 0.1958 0.2880 24122TIP3 OH226988 6.685 0.549 20.401 0.3723 -0.0537 0.1548 24122TIP3 H126989 6.668 0.541 20.495 1.5961 -0.9244 0.3215 24122TIP3 H226990 6.746 0.478 20.382 1.3110 1.0274 -1.0078 24123TIP3 OH226991 7.964 4.056 2.158 -0.1421 -0.2245 0.0508 24123TIP3 H126992 7.981 3.988 2.224 -0.1758 -1.1302 -0.8389 24123TIP3 H226993 8.029 4.038 2.089 -0.5151 0.3065 -0.4453 24124TIP3 OH226994 10.636 5.535 2.250 0.0466 0.9014 0.0484 24124TIP3 H126995 10.640 5.547 2.155 0.0833 -0.1797 -0.1041 24124TIP3 H226996 10.641 5.623 2.286 -1.9848 1.5183 -1.0045 24125TIP3 OH226997 6.347 10.994 19.797 0.4876 -0.4505 0.1048 24125TIP3 H126998 6.300 11.009 19.716 -0.5201 0.5015 0.8279 24125TIP3 H226999 6.433 11.035 19.783 1.2177 -2.3118 -1.2692 24126TIP3 OH227000 1.286 2.729 18.862 -0.1140 0.1469 -0.6126 24126TIP3 H127001 1.279 2.714 18.768 -0.8776 0.8852 -0.6837 24126TIP3 H227002 1.325 2.816 18.869 0.1985 -0.0200 -0.2368 24127TIP3 OH227003 0.889 0.427 22.424 0.8454 0.0553 0.2116 24127TIP3 H127004 0.861 0.349 22.471 0.8242 0.2401 0.5051 24127TIP3 H227005 0.917 0.488 22.492 -1.2862 1.1689 0.1802 24128TIP3 OH227006 6.917 1.923 21.225 0.4243 -0.2474 0.1147 24128TIP3 H127007 6.898 1.957 21.138 1.0112 -0.8889 -0.2669 24128TIP3 H227008 6.838 1.944 21.276 -0.7412 -1.5984 -1.0569 24129TIP3 OH227009 9.758 0.204 1.349 -0.1627 0.0718 -0.5864 24129TIP3 H127010 9.791 0.123 1.310 0.4604 -0.0328 0.1450 24129TIP3 H227011 9.723 0.178 1.434 0.8199 0.6821 0.0279 24130TIP3 OH227012 11.408 0.865 20.874 0.4045 -0.5392 -0.4523 24130TIP3 H127013 11.321 0.830 20.853 0.2677 -0.5093 0.0679 24130TIP3 H227014 11.460 0.847 20.795 0.5048 -2.4142 0.0008 24131TIP3 OH227015 0.518 4.011 18.649 -1.0347 0.2190 0.0799 24131TIP3 H127016 0.595 4.060 18.620 -0.6139 -0.4229 0.0755 24131TIP3 H227017 0.532 3.998 18.743 -0.5373 -0.9172 -0.1338 24132TIP3 OH227018 1.986 1.819 18.225 -0.2867 -0.1638 -0.1320 24132TIP3 H127019 1.987 1.728 18.195 -0.3020 -0.0487 -0.4871 24132TIP3 H227020 2.055 1.823 18.291 0.2513 -0.2472 -0.6771 24133TIP3 OH227021 11.554 7.093 3.154 0.0151 0.2373 0.0639 24133TIP3 H127022 11.509 7.151 3.215 -0.0781 1.5023 -1.1485 24133TIP3 H227023 11.644 7.126 3.151 0.1330 -0.0905 -0.1454 24134TIP3 OH227024 7.214 6.616 1.646 0.2859 0.1007 0.0085 24134TIP3 H127025 7.121 6.637 1.649 0.5661 1.8354 -1.7695 24134TIP3 H227026 7.248 6.643 1.731 -0.5116 1.1345 0.0101 24135TIP3 OH227027 1.112 9.187 1.314 0.5617 -0.1097 0.1908 24135TIP3 H127028 1.153 9.170 1.399 -0.3625 -0.7786 0.5206 24135TIP3 H227029 1.018 9.183 1.332 0.3126 2.0385 -0.4184 24136TIP3 OH227030 6.843 6.806 3.090 0.9025 -0.1153 -0.3654 24136TIP3 H127031 6.782 6.833 3.159 0.0528 -0.7974 -0.8218 24136TIP3 H227032 6.898 6.882 3.075 -0.8297 1.0768 -0.9819 24137TIP3 OH227033 6.196 11.521 0.516 0.2952 0.3160 0.1723 24137TIP3 H127034 6.281 11.565 0.509 0.6868 -0.3355 0.7218 24137TIP3 H227035 6.134 11.583 0.478 0.5593 2.1703 2.5073 24138TIP3 OH227036 11.327 8.552 20.207 -0.0178 0.4115 -0.4450 24138TIP3 H127037 11.279 8.616 20.153 -1.8815 -0.5055 0.0425 24138TIP3 H227038 11.413 8.592 20.220 0.1772 1.1093 -3.2393 24139TIP3 OH227039 8.734 2.062 1.105 0.2333 -0.7274 -0.5014 24139TIP3 H127040 8.641 2.069 1.126 0.5714 1.3340 0.5706 24139TIP3 H227041 8.774 2.033 1.187 0.7688 0.6888 -0.2326 24140TIP3 OH227042 9.282 2.237 21.859 0.0234 0.2512 0.1580 24140TIP3 H127043 9.314 2.263 21.945 0.1444 0.8235 -0.0599 24140TIP3 H227044 9.291 2.315 21.805 0.8987 -0.3911 -0.6499 24141TIP3 OH227045 9.050 9.776 20.872 -0.0412 -0.0620 -0.0430 24141TIP3 H127046 9.059 9.701 20.814 -1.8273 0.1720 -0.6850 24141TIP3 H227047 8.985 9.832 20.829 -0.9410 0.4274 1.8417 24142TIP3 OH227048 11.109 5.587 0.448 0.1197 0.9254 -0.5564 24142TIP3 H127049 11.111 5.677 0.480 0.7032 1.0639 -0.9663 24142TIP3 H227050 11.076 5.594 0.359 2.1996 0.9972 -1.3707 24143TIP3 OH227051 10.088 5.864 2.081 -0.1019 -0.1979 0.0815 24143TIP3 H127052 10.041 5.780 2.086 0.2328 -0.4466 -0.7299 24143TIP3 H227053 10.173 5.841 2.045 0.4416 0.3329 1.0117 24144TIP3 OH227054 7.137 7.545 1.344 0.1194 0.1744 0.5746 24144TIP3 H127055 7.188 7.492 1.405 0.2302 0.8890 1.1203 24144TIP3 H227056 7.068 7.487 1.312 0.2795 -0.3123 1.1043 24145TIP3 OH227057 5.863 1.414 22.467 -0.2439 0.2426 -0.1090 24145TIP3 H127058 5.939 1.466 22.492 0.4714 -1.3200 1.0831 24145TIP3 H227059 5.817 1.396 22.549 -1.4311 0.4202 -0.7057 24146TIP3 OH227060 10.130 7.939 20.665 0.4339 -0.4548 -0.2015 24146TIP3 H127061 10.199 7.954 20.729 0.1116 -2.1608 0.6094 24146TIP3 H227062 10.163 7.869 20.609 -0.3070 -0.7128 -0.3338 24147TIP3 OH227063 8.577 7.755 4.634 -0.0567 0.5472 0.3202 24147TIP3 H127064 8.598 7.668 4.600 0.7312 1.6936 -2.3919 24147TIP3 H227065 8.662 7.797 4.649 -0.4244 1.1819 0.6766 24148TIP3 OH227066 9.165 3.219 3.591 -0.2896 -0.0157 -0.4621 24148TIP3 H127067 9.209 3.148 3.544 2.5123 0.4384 1.2496 24148TIP3 H227068 9.170 3.294 3.533 -0.4489 -0.4333 -1.0203 24149TIP3 OH227069 7.546 1.347 19.576 0.2292 0.5880 0.1885 24149TIP3 H127070 7.521 1.355 19.668 0.8287 1.3940 0.2949 24149TIP3 H227071 7.503 1.421 19.533 -0.7392 -0.2599 -0.3534 24150TIP3 OH227072 5.516 3.664 0.666 -0.3246 0.2512 0.3477 24150TIP3 H127073 5.427 3.632 0.651 0.3205 -1.7540 0.5449 24150TIP3 H227074 5.523 3.742 0.612 -1.8177 -0.2440 -0.6047 24151TIP3 OH227075 0.314 7.731 20.612 0.5146 -0.3816 0.2348 24151TIP3 H127076 0.359 7.757 20.692 -0.5153 0.6719 0.4915 24151TIP3 H227077 0.335 7.638 20.603 1.4462 -0.2874 1.1884 24152TIP3 OH227078 2.256 2.653 0.504 -0.3874 -0.4353 0.5378 24152TIP3 H127079 2.298 2.605 0.576 1.7656 -1.4698 -1.2795 24152TIP3 H227080 2.180 2.600 0.480 -0.0502 -1.0600 0.8397 24153TIP3 OH227081 4.070 4.664 1.947 -0.1708 -0.4826 0.1281 24153TIP3 H127082 4.066 4.618 2.031 0.7610 -1.5357 -0.3779 24153TIP3 H227083 4.158 4.702 1.944 -1.1199 1.9944 0.8157 24154TIP3 OH227084 5.047 2.596 20.845 0.1552 -0.4997 -0.0445 24154TIP3 H127085 4.997 2.644 20.912 -2.9997 -2.1193 -1.0712 24154TIP3 H227086 5.004 2.618 20.762 1.5629 -1.5100 -1.0864 24155TIP3 OH227087 4.482 11.482 21.250 -0.0494 -0.2385 0.0735 24155TIP3 H127088 4.409 11.479 21.188 0.5750 -1.4925 -0.6479 24155TIP3 H227089 4.558 11.455 21.199 1.2091 2.2918 0.4911 24156TIP3 OH227090 5.795 6.020 1.178 -0.3224 0.2631 -0.4276 24156TIP3 H127091 5.792 6.111 1.208 -1.8009 -0.0276 0.3546 24156TIP3 H227092 5.883 6.011 1.140 0.1759 1.7551 0.2840 24157TIP3 OH227093 7.210 9.661 3.742 -0.1130 -0.2265 0.2728 24157TIP3 H127094 7.299 9.688 3.767 -0.5837 0.6164 1.1212 24157TIP3 H227095 7.166 9.743 3.718 -0.0358 -0.8731 -2.3007 24158TIP3 OH227096 5.918 7.030 21.187 0.0647 -0.1795 0.6373 24158TIP3 H127097 5.895 7.105 21.242 -1.4000 1.0183 -1.4470 24158TIP3 H227098 5.953 7.069 21.106 -0.5737 -1.7173 -0.4400 24159TIP3 OH227099 10.240 8.841 19.508 0.1595 0.7144 0.1680 24159TIP3 H127100 10.294 8.900 19.455 -0.9366 1.5330 -0.0760 24159TIP3 H227101 10.191 8.899 19.566 -0.6506 0.0191 0.1933 24160TIP3 OH227102 9.346 2.483 1.596 0.7148 0.1596 0.2030 24160TIP3 H127103 9.377 2.394 1.610 -0.2026 -0.5172 -1.7281 24160TIP3 H227104 9.424 2.530 1.565 1.0340 -0.1492 0.5213 24161TIP3 OH227105 5.287 5.426 0.860 0.9207 0.0644 0.2994 24161TIP3 H127106 5.200 5.417 0.899 0.4756 0.0708 -0.6672 24161TIP3 H227107 5.272 5.477 0.780 1.9423 0.8063 0.5616 24162TIP3 OH227108 9.645 6.353 0.397 0.0711 -0.7959 0.4596 24162TIP3 H127109 9.659 6.444 0.421 1.4525 -0.3315 -1.8123 24162TIP3 H227110 9.571 6.325 0.451 -3.8547 3.1308 -2.1051 24163TIP3 OH227111 7.857 4.930 3.383 -0.7447 0.1846 -0.0910 24163TIP3 H127112 7.921 4.913 3.451 -0.0989 1.5665 -0.3037 24163TIP3 H227113 7.890 4.884 3.306 -0.9543 -0.5581 0.2546 24164TIP3 OH227114 5.498 7.457 19.816 -0.5800 0.0417 0.0991 24164TIP3 H127115 5.547 7.396 19.761 -0.3993 0.4306 -0.1819 24164TIP3 H227116 5.406 7.442 19.794 -0.4925 0.4472 -0.5903 24165TIP3 OH227117 6.366 11.343 19.797 -0.4173 -0.0808 -0.0600 24165TIP3 H127118 6.422 11.268 19.779 -0.6843 -0.6664 1.3850 24165TIP3 H227119 6.339 11.375 19.711 -0.4197 -1.7258 -0.6946 24166TIP3 OH227120 1.149 4.499 2.597 -0.1141 -0.6550 -0.5957 24166TIP3 H127121 1.174 4.424 2.651 -1.5662 -0.5121 0.3164 24166TIP3 H227122 1.210 4.568 2.622 -1.2409 -0.3451 1.5098 24167TIP3 OH227123 5.598 3.366 19.965 -0.0695 0.0107 -0.8971 24167TIP3 H127124 5.651 3.359 20.044 0.2698 0.2714 -1.0975 24167TIP3 H227125 5.644 3.429 19.910 -1.2992 1.3040 -0.5112 24168TIP3 OH227126 6.559 8.141 20.737 0.0155 0.2372 -0.0142 24168TIP3 H127127 6.469 8.174 20.733 -0.6588 -1.5703 -1.3846 24168TIP3 H227128 6.582 8.142 20.830 -0.4048 3.1913 0.1439 24169TIP3 OH227129 0.953 11.098 18.418 0.2378 0.4690 0.1022 24169TIP3 H127130 0.923 11.156 18.348 1.5789 1.4997 0.3301 24169TIP3 H227131 0.968 11.157 18.492 -0.5802 -0.5170 1.0804 24170TIP3 OH227132 0.157 7.860 18.993 -0.7673 0.4571 0.3965 24170TIP3 H127133 0.162 7.942 19.041 1.8733 -0.3114 1.6385 24170TIP3 H227134 0.178 7.883 18.902 -0.6499 1.2259 0.6162 24171TIP3 OH227135 11.208 1.294 19.554 -0.1169 -0.7973 0.3153 24171TIP3 H127136 11.213 1.232 19.627 -1.6884 -1.5659 -0.1869 24171TIP3 H227137 11.175 1.375 19.594 -1.6285 -1.4101 0.4039 24172TIP3 OH227138 6.952 10.026 21.176 -0.0731 -0.4409 -0.1264 24172TIP3 H127139 6.982 9.999 21.089 -1.7184 -0.4064 -0.7423 24172TIP3 H227140 6.904 10.107 21.161 1.7934 0.9918 1.2111 24173TIP3 OH227141 2.803 4.837 21.674 0.2214 -0.5474 0.3593 24173TIP3 H127142 2.792 4.786 21.755 1.5303 0.9018 1.5341 24173TIP3 H227143 2.715 4.865 21.652 -0.2007 -1.1857 1.1367 24174TIP3 OH227144 6.759 6.777 0.284 -0.3751 0.3311 0.1097 24174TIP3 H127145 6.692 6.813 0.342 0.0340 -1.6372 1.9210 24174TIP3 H227146 6.712 6.715 0.228 -0.4360 0.6957 -0.2455 24175TIP3 OH227147 9.230 6.204 1.759 0.1938 0.0352 -0.1422 24175TIP3 H127148 9.311 6.190 1.710 -0.0175 -1.5454 -0.0934 24175TIP3 H227149 9.161 6.198 1.693 0.0373 -0.0473 0.0286 24176TIP3 OH227150 8.530 8.744 19.348 -0.0874 0.0208 -0.3718 24176TIP3 H127151 8.521 8.769 19.256 0.8035 0.2856 -0.3875 24176TIP3 H227152 8.585 8.812 19.387 0.6561 -0.7994 0.0496 24177TIP3 OH227153 1.452 2.454 0.505 -0.2530 0.0746 -0.1484 24177TIP3 H127154 1.366 2.460 0.546 -0.2648 -1.3688 0.0969 24177TIP3 H227155 1.443 2.384 0.440 1.1417 -1.2944 1.0421 24178TIP3 OH227156 5.487 4.332 2.418 0.0987 -0.6007 -0.0794 24178TIP3 H127157 5.497 4.241 2.446 -0.3391 -0.1895 1.5462 24178TIP3 H227158 5.464 4.379 2.499 -0.6258 0.7909 -1.0597 24179TIP3 OH227159 0.450 3.297 3.163 -0.1908 0.0981 0.2056 24179TIP3 H127160 0.511 3.245 3.109 -1.1382 -0.0927 -0.7089 24179TIP3 H227161 0.376 3.238 3.178 -0.8547 0.8603 -0.0362 24180TIP3 OH227162 7.411 3.720 21.777 0.2202 0.0531 -1.3420 24180TIP3 H127163 7.486 3.766 21.815 -0.8559 -0.8489 2.2212 24180TIP3 H227164 7.336 3.774 21.802 -0.5172 -0.0446 -3.2314 24181TIP3 OH227165 5.641 2.212 2.754 -0.2406 0.4766 -0.1255 24181TIP3 H127166 5.585 2.280 2.792 -0.4835 1.0420 -1.4200 24181TIP3 H227167 5.589 2.131 2.762 -0.6179 0.7281 0.0088 24182TIP3 OH227168 11.061 5.142 1.598 -0.4081 -0.3354 0.3715 24182TIP3 H127169 10.971 5.136 1.566 -0.1342 2.1609 -1.1706 24182TIP3 H227170 11.067 5.230 1.634 1.4774 -0.3787 0.2495 24183TIP3 OH227171 5.633 4.177 18.533 -0.2267 -0.4753 0.0331 24183TIP3 H127172 5.655 4.099 18.583 1.1211 -0.0584 0.1365 24183TIP3 H227173 5.575 4.146 18.463 -1.8910 -1.1106 1.6235 24184TIP3 OH227174 7.629 4.184 19.727 -0.6789 0.2004 -0.3562 24184TIP3 H127175 7.716 4.158 19.759 -0.3866 -1.7511 -2.4134 24184TIP3 H227176 7.570 4.118 19.763 -0.9706 0.3391 -0.5764 24185TIP3 OH227177 10.813 0.902 21.712 0.1161 0.0081 -0.0102 24185TIP3 H127178 10.875 0.853 21.658 -0.3671 0.5125 -1.0447 24185TIP3 H227179 10.841 0.885 21.802 1.6346 0.0600 -0.4423 24186TIP3 OH227180 5.583 11.455 3.667 -0.4170 0.0588 0.0894 24186TIP3 H127181 5.571 11.393 3.739 3.1242 -0.5803 0.2896 24186TIP3 H227182 5.500 11.503 3.663 -1.5496 -1.3971 3.1030 24187TIP3 OH227183 0.378 10.264 1.864 0.1595 0.1252 0.5689 24187TIP3 H127184 0.398 10.171 1.867 -2.0076 -0.4265 3.9370 24187TIP3 H227185 0.294 10.269 1.818 0.7599 0.5747 -0.5043 24188TIP3 OH227186 0.677 10.193 20.144 0.4767 0.3532 -0.1700 24188TIP3 H127187 0.736 10.252 20.097 -1.3589 0.2075 -2.8579 24188TIP3 H227188 0.664 10.119 20.084 -0.2688 -0.9503 1.5289 24189TIP3 OH227189 3.454 2.689 0.499 0.0362 -0.2128 0.4099 24189TIP3 H127190 3.387 2.648 0.445 1.0904 -0.1226 -1.0455 24189TIP3 H227191 3.442 2.652 0.586 -0.2483 -2.1660 -0.4191 24190TIP3 OH227192 8.516 9.700 0.868 -0.3401 -0.1930 -0.2736 24190TIP3 H127193 8.535 9.652 0.950 3.6554 -1.6898 -1.7963 24190TIP3 H227194 8.472 9.636 0.813 -2.3851 0.5942 0.3743 24191TIP3 OH227195 3.270 7.698 2.456 0.0438 0.2363 -0.8369 24191TIP3 H127196 3.320 7.666 2.531 0.9097 0.1839 -1.4344 24191TIP3 H227197 3.261 7.623 2.398 -0.6812 0.2609 -0.7710 24192TIP3 OH227198 10.428 7.144 21.286 0.4954 1.0484 0.3258 24192TIP3 H127199 10.486 7.185 21.221 1.2974 0.6081 0.7411 24192TIP3 H227200 10.340 7.171 21.260 0.9303 2.2478 0.0325 24193TIP3 OH227201 5.463 10.950 1.662 -0.5633 -0.5451 0.2201 24193TIP3 H127202 5.392 10.894 1.694 -0.1558 -1.0668 0.2272 24193TIP3 H227203 5.418 11.021 1.616 -1.1342 -0.2562 1.1763 24194TIP3 OH227204 1.185 8.459 19.858 -0.4154 0.3274 -1.0400 24194TIP3 H127205 1.100 8.416 19.851 -0.6218 0.5987 -0.2718 24194TIP3 H227206 1.225 8.447 19.772 -0.3090 -1.7128 -0.7443 24195TIP3 OH227207 7.239 9.707 20.020 0.1309 -0.0518 -0.4108 24195TIP3 H127208 7.185 9.675 20.092 0.4699 -0.0871 -0.1742 24195TIP3 H227209 7.314 9.648 20.018 -0.5665 -0.9479 -1.7022 24196TIP3 OH227210 6.998 11.497 1.341 -0.5496 -0.4520 0.0033 24196TIP3 H127211 7.092 11.510 1.351 -0.6483 0.7975 -0.6198 24196TIP3 H227212 6.969 11.464 1.427 0.1953 0.7289 0.7351 24197TIP3 OH227213 2.227 10.381 18.802 0.4935 0.6438 -0.1369 24197TIP3 H127214 2.191 10.305 18.757 -1.4895 1.2888 0.2588 24197TIP3 H227215 2.308 10.401 18.755 0.8534 -1.4352 -0.5031 24198TIP3 OH227216 2.359 4.761 0.903 0.3869 0.2185 -0.0908 24198TIP3 H127217 2.349 4.673 0.867 1.6786 0.2196 -0.5300 24198TIP3 H227218 2.349 4.819 0.827 -1.6303 0.5494 0.3909 24199TIP3 OH227219 2.818 1.130 0.750 -0.2965 -0.3789 0.3822 24199TIP3 H127220 2.799 1.119 0.843 0.3817 0.3663 0.6158 24199TIP3 H227221 2.744 1.181 0.717 -0.9019 -1.2437 0.3433 24200TIP3 OH227222 8.020 4.440 19.778 -0.1597 0.3920 -0.3746 24200TIP3 H127223 8.046 4.426 19.687 0.2115 -0.1014 -0.1972 24200TIP3 H227224 7.925 4.450 19.774 -0.1548 0.2966 -0.8047 24201TIP3 OH227225 7.852 0.450 21.664 -0.2237 -0.1193 -0.0215 24201TIP3 H127226 7.933 0.422 21.622 0.7555 -0.7916 2.1692 24201TIP3 H227227 7.802 0.369 21.676 -0.8044 0.1614 -0.4978 24202TIP3 OH227228 0.504 10.661 0.856 0.2412 -0.4001 0.0080 24202TIP3 H127229 0.589 10.660 0.900 0.9698 -0.9797 -1.3511 24202TIP3 H227230 0.505 10.583 0.800 -1.7866 -1.2598 1.0257 24203TIP3 OH227231 4.564 9.390 2.410 -0.8221 0.4673 0.4049 24203TIP3 H127232 4.539 9.302 2.379 -0.7179 0.3713 0.5976 24203TIP3 H227233 4.641 9.412 2.358 1.2947 -0.9825 2.7030 24204TIP3 OH227234 0.108 1.804 1.549 0.4872 0.6471 -0.1206 24204TIP3 H127235 0.054 1.740 1.502 0.3328 0.9596 -0.3719 24204TIP3 H227236 0.189 1.810 1.498 0.8644 -0.0025 0.3902 24205TIP3 OH227237 3.175 0.562 1.866 -0.5823 0.1721 0.1029 24205TIP3 H127238 3.144 0.513 1.942 0.1977 -0.1221 0.2384 24205TIP3 H227239 3.244 0.619 1.901 0.2793 -0.4738 -0.4892 24206TIP3 OH227240 3.038 2.412 20.408 -0.5362 0.5678 -0.7283 24206TIP3 H127241 2.989 2.481 20.364 -1.7042 0.3492 0.1776 24206TIP3 H227242 3.058 2.349 20.339 0.2689 1.6385 -1.5049 24207TIP3 OH227243 0.856 2.987 18.187 0.5599 0.3977 0.3857 24207TIP3 H127244 0.886 2.897 18.194 0.3008 0.1777 -1.1120 24207TIP3 H227245 0.928 3.039 18.226 -0.5826 -0.5387 4.1793 24208TIP3 OH227246 8.260 6.635 3.078 0.0756 0.1428 0.4271 24208TIP3 H127247 8.234 6.674 3.162 -0.8293 -1.1699 0.7964 24208TIP3 H227248 8.206 6.680 3.013 1.8559 2.2566 0.2793 24209TIP3 OH227249 6.561 6.220 0.405 0.0644 0.1910 -0.2086 24209TIP3 H127250 6.586 6.138 0.364 1.1805 0.8474 -0.8961 24209TIP3 H227251 6.615 6.225 0.484 -1.4481 -0.6560 0.9215 24210TIP3 OH227252 2.243 11.547 22.376 0.5896 -0.0260 -0.3769 24210TIP3 H127253 2.150 11.525 22.366 0.4006 0.7738 -0.4103 24210TIP3 H227254 2.268 11.585 22.292 1.0007 -0.4023 -0.4273 24211TIP3 OH227255 6.166 0.812 3.039 -0.0547 -0.1755 0.1700 24211TIP3 H127256 6.176 0.900 3.075 -1.7411 -0.7518 2.3116 24211TIP3 H227257 6.215 0.813 2.957 -1.1903 3.1720 -0.6245 24212TIP3 OH227258 3.057 11.028 19.161 -0.0050 -0.1483 0.2746 24212TIP3 H127259 3.022 11.012 19.249 1.5954 -0.3963 0.8892 24212TIP3 H227260 3.146 11.059 19.175 0.6662 -1.2354 -1.2951 24213TIP3 OH227261 11.389 11.477 2.967 0.3334 0.3653 -0.1950 24213TIP3 H127262 11.327 11.425 2.916 1.1408 -0.9311 0.0806 24213TIP3 H227263 11.369 11.455 3.058 2.1293 -1.2868 -0.1300 24214TIP3 OH227264 2.944 6.499 19.419 0.0640 -0.5413 -0.2631 24214TIP3 H127265 2.876 6.563 19.439 -2.3178 -3.1767 0.7947 24214TIP3 H227266 3.025 6.549 19.418 -1.8301 2.8318 -1.7931 24215TIP3 OH227267 3.082 3.448 20.536 0.2805 0.7457 -0.3738 24215TIP3 H127268 3.136 3.394 20.478 -2.0347 -2.9488 0.5786 24215TIP3 H227269 2.998 3.454 20.492 0.5492 4.1806 -0.6276 24216TIP3 OH227270 4.862 1.599 20.042 0.0950 0.5369 -0.1697 24216TIP3 H127271 4.903 1.660 19.981 -0.8285 -0.6818 -2.1429 24216TIP3 H227272 4.778 1.639 20.064 -0.1900 0.3535 -0.8811 24217TIP3 OH227273 1.916 0.089 19.767 0.2977 0.7562 0.0477 24217TIP3 H127274 1.891 0.022 19.830 1.2365 -0.3276 -0.6933 24217TIP3 H227275 1.936 0.166 19.820 0.9046 -0.0846 1.0621 24218TIP3 OH227276 6.017 0.501 3.046 -0.5951 0.1056 0.5255 24218TIP3 H127277 6.059 0.555 3.112 -0.3747 -0.6862 1.0544 24218TIP3 H227278 6.076 0.504 2.971 0.7738 -1.4904 1.4718 24219TIP3 OH227279 5.721 11.121 20.665 0.0352 -0.4671 0.1932 24219TIP3 H127280 5.647 11.170 20.701 -0.1177 -0.4688 -0.1090 24219TIP3 H227281 5.710 11.128 20.570 0.5636 -0.2512 0.1407 24220TIP3 OH227282 2.138 1.101 21.828 -0.1325 0.2133 -0.0008 24220TIP3 H127283 2.206 1.044 21.793 1.1903 1.2726 0.7795 24220TIP3 H227284 2.117 1.160 21.755 0.9896 0.9440 0.2404 24221TIP3 OH227285 7.854 0.709 21.984 0.2336 0.0608 0.2826 24221TIP3 H127286 7.855 0.620 22.019 0.7039 -0.4083 -0.8585 24221TIP3 H227287 7.794 0.704 21.909 0.0984 0.7665 0.3370 24222TIP3 OH227288 8.024 5.671 3.437 -0.1786 0.5575 -0.6061 24222TIP3 H127289 7.949 5.709 3.391 0.1422 2.3925 0.2983 24222TIP3 H227290 8.006 5.684 3.530 0.5806 -0.3362 -0.3108 24223TIP3 OH227291 5.652 1.766 19.944 0.1112 -0.0767 -0.0626 24223TIP3 H127292 5.659 1.688 19.999 1.8569 -0.1491 -0.3397 24223TIP3 H227293 5.714 1.751 19.873 1.1660 1.9351 0.3587 24224TIP3 OH227294 9.431 8.642 22.225 0.4620 -0.3012 -0.1757 24224TIP3 H127295 9.478 8.703 22.281 0.9178 -0.2259 -0.6347 24224TIP3 H227296 9.339 8.656 22.246 0.5523 0.6609 -0.3965 24225TIP3 OH227297 2.103 8.737 2.304 -0.2041 0.6409 -0.1414 24225TIP3 H127298 2.129 8.825 2.332 -0.3334 0.4761 0.5033 24225TIP3 H227299 2.010 8.745 2.285 0.0145 0.9145 -1.2028 24226TIP3 OH227300 0.431 5.248 22.257 -0.3530 0.0208 -0.7149 24226TIP3 H127301 0.351 5.257 22.310 1.4501 0.7959 2.0906 24226TIP3 H227302 0.458 5.157 22.271 1.1930 0.7451 1.4987 24227TIP3 OH227303 4.388 1.306 21.705 -0.0417 0.5204 -0.2844 24227TIP3 H127304 4.379 1.336 21.614 -1.0390 0.0688 -0.3474 24227TIP3 H227305 4.300 1.280 21.730 0.3522 0.0028 0.6000 24228TIP3 OH227306 9.385 7.717 18.790 0.0443 0.3961 0.6660 24228TIP3 H127307 9.392 7.782 18.860 0.8334 -0.5215 1.4822 24228TIP3 H227308 9.297 7.682 18.798 -1.0100 2.5168 -0.8799 24229TIP3 OH227309 1.419 10.713 1.913 0.0896 -0.2580 -0.0909 24229TIP3 H127310 1.483 10.733 1.981 -1.8293 -2.6417 2.6442 24229TIP3 H227311 1.393 10.799 1.879 0.6532 1.1028 2.6542 24230TIP3 OH227312 6.466 5.394 2.405 -0.1805 -0.1923 0.0511 24230TIP3 H127313 6.448 5.450 2.330 -0.9859 0.9817 1.0848 24230TIP3 H227314 6.555 5.415 2.430 0.6856 -1.7309 -1.4758 24231TIP3 OH227315 3.219 0.052 20.235 -0.0334 -0.5184 -0.1254 24231TIP3 H127316 3.162 0.115 20.192 -0.2178 0.7310 1.7949 24231TIP3 H227317 3.169 -0.030 20.236 -0.9474 0.0291 -0.2719 24232TIP3 OH227318 2.258 1.292 20.845 -0.1477 -0.2341 -0.2050 24232TIP3 H127319 2.182 1.238 20.826 -0.5701 0.0733 0.5703 24232TIP3 H227320 2.310 1.290 20.764 -1.5115 0.4549 -1.1355 24233TIP3 OH227321 6.953 1.483 0.604 0.4250 0.5898 -0.0398 24233TIP3 H127322 6.863 1.514 0.600 0.6621 1.2896 0.0209 24233TIP3 H227323 7.006 1.559 0.583 0.9600 -0.1377 -1.4571 24234TIP3 OH227324 0.575 10.927 1.067 -0.0741 -0.4631 0.2608 24234TIP3 H127325 0.606 10.983 0.995 -0.7943 -0.0030 0.2950 24234TIP3 H227326 0.635 10.946 1.139 0.5121 -0.7521 -0.1440 24235TIP3 OH227327 2.536 8.942 19.622 0.4716 0.1113 -0.1048 24235TIP3 H127328 2.503 9.004 19.687 0.9747 0.8054 -0.4970 24235TIP3 H227329 2.463 8.882 19.607 0.0237 0.5209 0.3880 24236TIP3 OH227330 7.394 1.178 0.452 -0.2369 0.1060 0.5125 24236TIP3 H127331 7.319 1.162 0.395 0.3155 -2.3138 0.3595 24236TIP3 H227332 7.456 1.226 0.396 -1.6650 2.3727 0.7176 24237TIP3 OH227333 4.986 10.556 0.410 -0.0640 -0.5084 0.0961 24237TIP3 H127334 4.975 10.550 0.505 -0.1745 2.7682 0.4190 24237TIP3 H227335 4.901 10.533 0.374 0.2522 -2.7534 0.6683 24238TIP3 OH227336 10.797 9.011 1.809 0.1299 -0.1034 0.0775 24238TIP3 H127337 10.787 9.101 1.840 0.3703 0.2393 -0.8132 24238TIP3 H227338 10.891 8.994 1.816 -0.0161 -0.5625 0.9846 24239TIP3 OH227339 8.123 4.174 19.822 0.1694 0.0108 -0.1768 24239TIP3 H127340 8.186 4.240 19.850 1.1306 -0.5419 -0.9449 24239TIP3 H227341 8.059 4.222 19.770 1.7765 0.1534 -2.1360 24240TIP3 OH227342 10.334 7.487 3.417 0.3610 0.1108 -0.0551 24240TIP3 H127343 10.286 7.563 3.452 -0.9383 -0.8243 0.2802 24240TIP3 H227344 10.355 7.512 3.326 -0.1557 0.8223 0.0099 24241TIP3 OH227345 0.891 4.234 21.863 -0.4063 0.4480 -0.4151 24241TIP3 H127346 0.851 4.321 21.855 1.3344 1.2972 -0.2071 24241TIP3 H227347 0.852 4.184 21.791 -0.1913 1.9126 -1.5976 24242TIP3 OH227348 9.359 7.335 20.714 -0.1035 -0.3233 0.0926 24242TIP3 H127349 9.339 7.428 20.701 -0.0838 -0.6441 -3.2581 24242TIP3 H227350 9.445 7.324 20.674 -1.4225 -2.2474 -2.5374 24243TIP3 OH227351 7.483 6.673 1.605 0.2644 -0.0579 0.0178 24243TIP3 H127352 7.448 6.694 1.519 1.1451 2.2448 0.1637 24243TIP3 H227353 7.422 6.607 1.641 -1.2984 0.5062 -1.4914 24244TIP3 OH227354 8.905 0.107 0.616 0.0894 -0.1153 -0.1010 24244TIP3 H127355 8.835 0.058 0.660 -0.3049 -0.7681 -1.4020 24244TIP3 H227356 8.971 0.041 0.595 0.3064 0.1928 -0.4009 24245TIP3 OH227357 0.182 10.466 0.624 -0.2915 -0.5548 -0.4384 24245TIP3 H127358 0.139 10.546 0.654 -0.5738 -0.5817 -0.7694 24245TIP3 H227359 0.194 10.414 0.703 0.2436 -0.0269 -0.1582 24246TIP3 OH227360 0.616 5.619 21.228 0.4172 -0.0349 0.4411 24246TIP3 H127361 0.598 5.615 21.322 0.3161 -2.8258 0.3759 24246TIP3 H227362 0.541 5.576 21.187 1.7036 -1.3133 -0.6817 24247TIP3 OH227363 8.914 0.301 20.557 -0.5818 0.2450 -0.0742 24247TIP3 H127364 8.987 0.246 20.530 0.1333 0.2159 1.7777 24247TIP3 H227365 8.899 0.279 20.649 -1.6728 1.6203 0.1222 24248TIP3 OH227366 4.331 5.668 21.479 -0.2265 0.2901 0.0357 24248TIP3 H127367 4.399 5.735 21.483 0.3224 -0.2129 -0.6857 24248TIP3 H227368 4.303 5.668 21.387 0.3043 -0.9817 -0.1343 24249TIP3 OH227369 1.145 9.483 2.962 0.1789 0.5966 0.0318 24249TIP3 H127370 1.171 9.564 2.919 -1.4317 1.0435 -0.1462 24249TIP3 H227371 1.228 9.441 2.987 1.0241 2.4924 0.5266 24250TIP3 OH227372 10.836 1.725 3.652 0.1828 -0.1589 -0.1455 24250TIP3 H127373 10.911 1.735 3.593 -0.1330 -1.0685 -0.7181 24250TIP3 H227374 10.845 1.798 3.714 2.1000 -0.8174 0.4153 24251TIP3 OH227375 6.366 9.503 21.857 -0.9299 -0.0052 0.2973 24251TIP3 H127376 6.432 9.556 21.901 -1.2921 2.0175 -1.4585 24251TIP3 H227377 6.282 9.539 21.887 -1.3110 -1.8333 1.6558 24252TIP3 OH227378 0.846 3.546 19.483 -0.9036 0.5659 -0.0195 24252TIP3 H127379 0.873 3.512 19.568 -1.0381 2.5087 0.8459 24252TIP3 H227380 0.916 3.606 19.458 -1.5027 1.0141 -0.6546 24253TIP3 OH227381 1.779 7.754 22.075 0.1717 -0.1579 -0.5842 24253TIP3 H127382 1.734 7.683 22.122 0.5340 0.1174 0.1835 24253TIP3 H227383 1.793 7.821 22.141 0.0533 0.5356 -1.2562 24254TIP3 OH227384 1.767 6.242 1.334 0.0194 0.4099 0.0773 24254TIP3 H127385 1.795 6.261 1.424 0.1548 0.0330 0.1193 24254TIP3 H227386 1.685 6.289 1.324 0.6316 1.4761 -0.0214 24255TIP3 OH227387 7.484 10.384 19.574 0.1942 -0.4986 0.7928 24255TIP3 H127388 7.477 10.357 19.483 0.1931 -1.8121 1.1659 24255TIP3 H227389 7.469 10.479 19.572 -0.2639 -0.5779 -0.5052 24256TIP3 OH227390 2.826 2.231 0.823 0.0889 -0.5737 0.1077 24256TIP3 H127391 2.735 2.236 0.791 -0.2133 -0.9009 0.8941 24256TIP3 H227392 2.821 2.173 0.899 0.8886 -0.2578 0.4055 24257TIP3 OH227393 3.119 8.312 2.517 0.4605 0.1857 -0.6508 24257TIP3 H127394 3.202 8.293 2.562 0.8375 0.9595 -0.9909 24257TIP3 H227395 3.140 8.298 2.424 -0.7839 -3.1822 -0.5742 24258TIP3 OH227396 6.452 6.340 3.779 0.4657 0.6568 0.0441 24258TIP3 H127397 6.373 6.387 3.754 1.3784 1.8199 -0.7290 24258TIP3 H227398 6.425 6.248 3.780 -1.2730 1.1177 1.3172 24259TIP3 OH227399 4.698 10.475 2.992 0.1825 -0.3039 -0.0552 24259TIP3 H127400 4.727 10.539 3.057 -1.0724 0.3573 -0.1113 24259TIP3 H227401 4.664 10.402 3.044 -1.5664 0.5608 0.1035 24260TIP3 OH227402 3.310 11.145 0.660 -0.1607 0.0862 -0.7981 24260TIP3 H127403 3.392 11.131 0.612 0.6203 -0.7658 0.7068 24260TIP3 H227404 3.268 11.059 0.660 -0.0729 0.0280 0.1209 24261TIP3 OH227405 3.548 4.334 0.173 0.1873 -0.0880 0.1670 24261TIP3 H127406 3.525 4.300 0.087 0.2945 -0.6601 0.3595 24261TIP3 H227407 3.494 4.412 0.184 0.3591 0.1320 -0.5205 24262TIP3 OH227408 8.987 4.432 3.607 0.0569 0.0942 -0.1628 24262TIP3 H127409 9.069 4.456 3.564 0.7469 0.3791 1.2765 24262TIP3 H227410 8.947 4.515 3.631 -0.4273 -0.0609 -0.4168 24263TIP3 OH227411 4.835 3.481 3.971 -0.6243 -0.2647 -0.1627 24263TIP3 H127412 4.863 3.389 3.973 -0.0979 -0.1450 -1.2749 24263TIP3 H227413 4.742 3.477 3.949 0.0291 -0.4887 -3.3429 24264TIP3 OH227414 11.326 0.656 3.222 0.8484 0.3633 -0.0718 24264TIP3 H127415 11.230 0.659 3.230 0.7825 0.3284 -0.8091 24264TIP3 H227416 11.349 0.741 3.184 1.0858 0.2820 -0.1062 24265TIP3 OH227417 1.652 9.121 21.344 0.4518 -0.0427 -0.2831 24265TIP3 H127418 1.582 9.168 21.388 -0.0947 -1.1433 0.0672 24265TIP3 H227419 1.613 9.037 21.320 1.3334 -0.2474 -1.0616 24266TIP3 OH227420 4.191 0.498 0.022 0.4770 -0.1135 -0.2637 24266TIP3 H127421 4.201 0.487 0.117 0.0376 2.4203 0.1581 24266TIP3 H227422 4.110 0.548 0.012 1.8448 2.0018 -1.7103 24267TIP3 OH227423 5.054 1.508 2.652 0.2538 0.5068 -1.1041 24267TIP3 H127424 5.027 1.431 2.701 -0.2124 -0.2018 -2.4194 24267TIP3 H227425 5.008 1.581 2.694 -0.9005 -0.2104 -1.0835 24268TIP3 OH227426 10.464 1.702 0.984 -0.0786 0.1311 0.1803 24268TIP3 H127427 10.512 1.784 0.975 -2.4422 1.6955 0.9548 24268TIP3 H227428 10.374 1.723 0.957 -0.7469 -2.2304 0.3247 24269TIP3 OH227429 11.508 0.440 4.078 0.0144 -0.4861 0.2111 24269TIP3 H127430 11.455 0.398 4.010 0.4791 -0.6206 -0.0748 24269TIP3 H227431 11.508 0.378 4.150 1.4203 -1.4079 -0.5334 24270TIP3 OH227432 9.999 5.416 2.484 0.3573 -0.5472 -0.3128 24270TIP3 H127433 10.056 5.492 2.482 -1.3412 0.7686 -0.6349 24270TIP3 H227434 10.058 5.341 2.474 2.0388 0.7244 -0.1921 24271TIP3 OH227435 5.764 5.836 0.663 -0.4277 0.3214 -0.2243 24271TIP3 H127436 5.830 5.813 0.729 -0.6878 -1.1509 -0.4489 24271TIP3 H227437 5.778 5.773 0.592 -2.4239 -0.3863 -0.0377 24272TIP3 OH227438 9.545 1.523 2.154 -0.3126 0.3050 0.0088 24272TIP3 H127439 9.508 1.600 2.110 -1.4507 -0.1748 0.0831 24272TIP3 H227440 9.637 1.521 2.126 0.3787 2.9491 1.7729 24273TIP3 OH227441 0.694 10.083 3.813 0.5857 0.1485 -0.0284 24273TIP3 H127442 0.602 10.109 3.820 0.4623 -0.5941 1.4946 24273TIP3 H227443 0.743 10.158 3.848 0.5227 0.2852 -0.2337 24274TIP3 OH227444 2.694 6.337 1.860 -0.0581 -0.0020 -0.0643 24274TIP3 H127445 2.609 6.378 1.871 0.2878 0.4691 1.0036 24274TIP3 H227446 2.677 6.243 1.870 -0.1106 0.2281 2.8238 24275TIP3 OH227447 6.653 2.339 0.264 -0.3703 0.4474 0.5086 24275TIP3 H127448 6.709 2.369 0.336 -0.6273 -0.4617 1.1105 24275TIP3 H227449 6.564 2.363 0.293 -0.3192 2.0004 -0.4981 24276TIP3 OH227450 9.905 11.039 3.163 0.3092 0.2540 0.5272 24276TIP3 H127451 9.858 11.064 3.082 -0.3705 1.5116 1.2743 24276TIP3 H227452 9.843 10.984 3.210 0.9370 -0.9887 -0.0592 24277TIP3 OH227453 6.577 10.061 1.376 -0.0563 0.5200 0.3983 24277TIP3 H127454 6.650 10.031 1.323 -1.6918 0.5188 -2.0048 24277TIP3 H227455 6.607 10.144 1.414 0.5626 1.5541 -2.1625 24278TIP3 OH227456 0.808 0.242 22.187 0.0056 0.0016 0.1465 24278TIP3 H127457 0.865 0.164 22.190 0.7199 0.4543 -0.8117 24278TIP3 H227458 0.861 0.307 22.140 0.2212 1.7455 2.6377 24279TIP3 OH227459 11.510 2.468 2.315 -0.0760 -0.1553 0.7792 24279TIP3 H127460 11.593 2.482 2.270 -0.1112 0.7953 0.9917 24279TIP3 H227461 11.518 2.517 2.397 -1.0440 0.3963 0.5643 24280TIP3 OH227462 1.272 4.165 -0.006 -0.0908 -0.2310 0.8241 24280TIP3 H127463 1.233 4.232 0.050 0.3593 -0.4695 1.4284 24280TIP3 H227464 1.346 4.131 0.044 1.0874 0.4109 -0.4180 24281TIP3 OH227465 1.979 7.971 1.922 0.6466 0.1425 0.6551 24281TIP3 H127466 1.940 8.054 1.948 0.5535 -0.0790 1.2498 24281TIP3 H227467 1.991 7.978 1.828 -2.9730 -0.6687 0.0033 24282TIP3 OH227468 3.931 7.441 22.157 -0.0758 0.1473 -0.0237 24282TIP3 H127469 3.846 7.408 22.187 0.1117 -0.4973 -0.1764 24282TIP3 H227470 3.951 7.513 22.217 -1.2287 1.0387 -0.6490 24283TIP3 OH227471 2.907 5.945 20.038 -0.2874 -0.1510 0.0126 24283TIP3 H127472 2.944 6.033 20.049 0.6908 -0.3820 -1.1282 24283TIP3 H227473 2.952 5.892 20.103 -1.3265 0.2940 1.1242 24284TIP3 OH227474 5.291 3.922 0.792 -0.0268 0.0256 0.3573 24284TIP3 H127475 5.382 3.899 0.812 -0.3544 -2.3463 -0.5353 24284TIP3 H227476 5.282 4.013 0.820 2.6772 0.3960 0.2643 24285TIP3 OH227477 4.304 5.554 1.618 0.2071 -0.2997 -0.1986 24285TIP3 H127478 4.237 5.556 1.549 0.7619 0.5243 -0.7354 24285TIP3 H227479 4.292 5.637 1.665 0.5336 -0.3677 0.0069 24286TIP3 OH227480 5.841 7.535 3.108 0.2809 -0.2901 -0.0188 24286TIP3 H127481 5.818 7.474 3.038 0.4229 -1.1500 0.6659 24286TIP3 H227482 5.764 7.534 3.166 0.2191 0.3081 -0.0851 24287TIP3 OH227483 10.376 8.478 22.033 -0.2032 -0.0938 0.4743 24287TIP3 H127484 10.428 8.398 22.033 -0.1042 -0.0303 0.7513 24287TIP3 H227485 10.301 8.457 22.089 0.8551 0.6672 2.2596 24288TIP3 OH227486 1.341 6.249 1.494 0.4414 -0.3245 -0.5670 24288TIP3 H127487 1.411 6.295 1.540 1.1979 -0.6697 -1.3450 24288TIP3 H227488 1.322 6.304 1.417 0.2326 -0.5059 -0.6484 24289TIP3 OH227489 5.736 2.863 3.844 -0.6653 -0.0829 0.5181 24289TIP3 H127490 5.711 2.771 3.854 0.5016 -0.7941 -2.1559 24289TIP3 H227491 5.800 2.863 3.773 -0.4751 2.8001 0.5608 24290TIP3 OH227492 7.579 3.080 19.630 0.3130 0.5656 0.3171 24290TIP3 H127493 7.607 2.992 19.655 -0.7386 -0.4311 -1.6982 24290TIP3 H227494 7.518 3.106 19.698 -0.2830 -0.8056 0.3482 24291TIP3 OH227495 7.944 4.273 1.747 -0.1763 0.3420 0.0932 24291TIP3 H127496 8.013 4.328 1.783 0.7526 -1.1952 0.7681 24291TIP3 H227497 7.863 4.312 1.780 0.4874 0.8486 1.1973 24292TIP3 OH227498 8.487 7.376 1.453 -0.2044 0.2133 -0.2513 24292TIP3 H127499 8.540 7.317 1.506 1.3185 1.9000 0.1912 24292TIP3 H227500 8.402 7.331 1.445 -0.0588 -0.7168 2.4623 24293TIP3 OH227501 1.067 3.338 21.607 0.3751 0.5733 -0.3070 24293TIP3 H127502 1.035 3.381 21.686 -0.8194 -0.4443 -0.2183 24293TIP3 H227503 1.160 3.362 21.603 0.1261 1.7815 0.6279 24294TIP3 OH227504 4.070 9.926 2.052 0.3000 0.1509 -0.0142 24294TIP3 H127505 4.025 9.863 1.996 0.3619 0.7007 -0.6925 24294TIP3 H227506 4.006 9.994 2.068 0.1754 -0.1619 0.8705 24295TIP3 OH227507 6.855 0.262 0.825 0.2248 0.1062 0.5326 24295TIP3 H127508 6.773 0.233 0.865 -0.1251 0.5511 0.1487 24295TIP3 H227509 6.909 0.183 0.820 -0.0342 -0.1136 1.1326 24296TIP3 OH227510 2.273 3.625 3.384 -0.2383 -0.1531 0.2126 24296TIP3 H127511 2.195 3.681 3.393 0.8934 1.4121 0.6539 24296TIP3 H227512 2.290 3.594 3.473 -0.2318 -0.3356 0.1477 24297TIP3 OH227513 4.628 11.030 22.219 -0.2510 -0.2071 0.2282 24297TIP3 H127514 4.653 11.083 22.142 -2.1155 -0.4130 -0.5683 24297TIP3 H227515 4.710 10.992 22.249 0.8682 1.6115 -0.3285 24298TIP3 OH227516 3.402 1.764 19.509 0.0890 0.2470 0.2214 24298TIP3 H127517 3.315 1.803 19.503 -0.2284 -0.0210 2.2113 24298TIP3 H227518 3.391 1.675 19.478 0.2288 0.8688 -1.7854 24299TIP3 OH227519 2.729 9.754 0.353 0.1157 -0.2799 -0.2572 24299TIP3 H127520 2.695 9.791 0.434 1.7509 0.8457 -0.0221 24299TIP3 H227521 2.793 9.689 0.381 -1.0861 -1.7106 -0.6861 24300TIP3 OH227522 4.270 1.722 1.285 0.2171 0.4636 -0.5845 24300TIP3 H127523 4.339 1.703 1.348 0.6216 1.4371 -0.7069 24300TIP3 H227524 4.244 1.812 1.305 -1.1555 0.0547 -0.4224 24301TIP3 OH227525 6.776 10.108 0.207 0.1677 -0.6109 0.2391 24301TIP3 H127526 6.823 10.183 0.171 -1.0562 0.6404 1.1887 24301TIP3 H227527 6.779 10.043 0.137 0.9105 0.4602 -0.7605 24302TIP3 OH227528 5.151 8.760 2.517 -0.0773 0.6094 -0.0496 24302TIP3 H127529 5.177 8.669 2.506 -0.0416 0.4396 1.2280 24302TIP3 H227530 5.199 8.789 2.595 -1.8540 1.0055 0.9597 24303TIP3 OH227531 11.146 3.679 3.098 -0.0717 -0.2315 -0.8337 24303TIP3 H127532 11.157 3.584 3.104 1.0687 -0.1262 -1.0913 24303TIP3 H227533 11.122 3.694 3.006 0.1005 -0.2444 -0.8820 24304TIP3 OH227534 7.096 8.143 0.502 -0.6403 -0.3409 -0.6338 24304TIP3 H127535 7.045 8.159 0.582 -0.9006 -1.0576 -0.6509 24304TIP3 H227536 7.045 8.079 0.453 0.6663 -1.7167 -0.2690 24305TIP3 OH227537 3.706 2.265 0.926 0.0617 -0.7556 0.0896 24305TIP3 H127538 3.637 2.253 0.861 1.1076 -1.8363 -0.8800 24305TIP3 H227539 3.666 2.318 0.995 -2.0112 -2.1584 0.0350 24306TIP3 OH227540 0.395 11.293 19.760 0.3972 0.0502 -0.3302 24306TIP3 H127541 0.486 11.276 19.736 0.4124 0.3517 -0.4871 24306TIP3 H227542 0.352 11.208 19.753 0.0191 0.3898 -3.0402 24307TIP3 OH227543 7.922 8.499 20.085 -0.0863 0.2036 -0.3829 24307TIP3 H127544 7.916 8.436 20.158 1.6948 0.8440 0.3669 24307TIP3 H227545 8.013 8.494 20.056 0.5938 3.4900 0.7376 24308TIP3 OH227546 4.792 10.893 21.376 -0.2990 -0.3182 -0.3854 24308TIP3 H127547 4.842 10.969 21.347 1.1215 -0.6447 1.0591 24308TIP3 H227548 4.836 10.818 21.338 -0.9363 -0.5041 -0.7718 24309TIP3 OH227549 1.479 9.283 21.486 -0.4476 -0.3590 -0.4912 24309TIP3 H127550 1.536 9.360 21.477 0.1306 -0.7925 -0.6239 24309TIP3 H227551 1.434 9.276 21.403 -0.6958 -0.0139 -0.3877 24310TIP3 OH227552 1.542 1.407 1.080 0.1582 -0.3354 0.4131 24310TIP3 H127553 1.564 1.434 0.990 -0.3665 -0.1665 0.3369 24310TIP3 H227554 1.471 1.464 1.106 1.1930 0.5275 1.4440 24311TIP3 OH227555 1.422 9.231 20.979 0.4083 -0.0339 -0.1547 24311TIP3 H127556 1.393 9.242 20.888 -0.8004 -0.4588 0.1555 24311TIP3 H227557 1.453 9.141 20.983 -2.0686 -0.9547 0.4514 24312TIP3 OH227558 4.850 6.991 3.311 0.0484 0.4104 -1.2504 24312TIP3 H127559 4.778 6.930 3.293 -0.7197 1.2820 -1.2180 24312TIP3 H227560 4.815 7.050 3.378 1.9904 -1.2622 1.5028 24313TIP3 OH227561 1.625 1.496 0.831 -0.3832 0.0138 -0.0267 24313TIP3 H127562 1.716 1.488 0.804 -0.5488 -0.2515 -0.5054 24313TIP3 H227563 1.575 1.460 0.759 -0.7686 -2.2198 1.2676 24314TIP3 OH227564 7.144 9.205 2.319 -0.5989 0.5430 -0.4277 24314TIP3 H127565 7.231 9.193 2.280 0.3177 2.4970 0.8476 24314TIP3 H227566 7.149 9.160 2.403 -1.4511 -0.8249 -1.0762 24315TIP3 OH227567 1.866 5.909 2.149 0.3012 0.1264 0.0863 24315TIP3 H127568 1.871 5.925 2.243 -0.2739 -1.0052 0.3209 24315TIP3 H227569 1.957 5.901 2.121 0.4706 0.3605 0.5638 24316TIP3 OH227570 7.100 0.597 2.590 0.5167 0.0640 -0.4185 24316TIP3 H127571 7.105 0.521 2.531 -0.3734 -1.2525 1.1006 24316TIP3 H227572 7.072 0.560 2.674 1.4191 1.9116 0.7622 24317TIP3 OH227573 2.252 2.590 1.302 -0.4226 0.4754 -0.2143 24317TIP3 H127574 2.313 2.576 1.374 -1.1351 -2.8565 -0.1001 24317TIP3 H227575 2.175 2.628 1.343 -1.1140 -2.0655 1.0718 24318TIP3 OH227576 10.461 9.248 22.064 -0.3172 0.1186 -0.2829 24318TIP3 H127577 10.517 9.183 22.023 -1.8552 -2.3829 1.3535 24318TIP3 H227578 10.506 9.269 22.146 -0.3958 0.2758 -0.2789 24319TIP3 OH227579 4.167 9.425 3.127 -0.0325 -0.0580 0.7907 24319TIP3 H127580 4.221 9.367 3.181 1.3459 -0.3806 -0.8385 24319TIP3 H227581 4.085 9.435 3.176 1.2306 -0.1094 3.0258 24320TIP3 OH227582 6.181 6.281 20.031 0.2108 -0.1108 -0.8336 24320TIP3 H127583 6.267 6.297 20.072 0.6964 -1.2752 -1.3571 24320TIP3 H227584 6.122 6.266 20.105 0.7561 -0.6449 -0.4961 24321TIP3 OH227585 9.671 3.344 21.021 -0.6211 0.0070 -0.4891 24321TIP3 H127586 9.709 3.282 21.084 -0.4212 0.8668 0.2548 24321TIP3 H227587 9.714 3.427 21.040 -0.3889 0.2467 -1.9318 24322TIP3 OH227588 7.570 5.257 2.475 -0.7569 -0.0504 -0.3197 24322TIP3 H127589 7.639 5.242 2.410 -0.0426 1.5122 0.0503 24322TIP3 H227590 7.541 5.346 2.459 -0.8990 0.2040 1.2022 24323TIP3 OH227591 5.826 10.664 0.035 0.0149 0.2875 -0.5821 24323TIP3 H127592 5.911 10.650 -0.008 0.4850 1.3310 -0.0590 24323TIP3 H227593 5.844 10.646 0.128 0.1801 2.2790 -0.1786 24324TIP3 OH227594 9.614 8.733 3.121 -0.1915 -0.0211 -0.7039 24324TIP3 H127595 9.580 8.677 3.051 -0.8871 -1.1998 0.5394 24324TIP3 H227596 9.536 8.757 3.172 0.6416 -1.9493 1.6164 24325TIP3 OH227597 0.596 8.449 20.623 0.2251 0.4220 0.1547 24325TIP3 H127598 0.633 8.370 20.661 3.2070 1.8211 0.3988 24325TIP3 H227599 0.571 8.423 20.534 2.3217 -0.5295 -0.2099 24326TIP3 OH227600 10.183 6.640 0.310 0.2837 0.1010 -0.1636 24326TIP3 H127601 10.242 6.574 0.274 0.2767 -0.8296 1.4370 24326TIP3 H227602 10.143 6.681 0.234 2.3443 0.1728 -1.2710 24327TIP3 OH227603 1.789 4.048 19.297 -0.6252 -0.6650 -0.3965 24327TIP3 H127604 1.714 3.997 19.268 -1.3312 0.9483 -1.5640 24327TIP3 H227605 1.760 4.089 19.379 -0.7564 -0.6376 -0.4550 24328TIP3 OH227606 11.044 8.765 1.441 0.3588 0.7849 0.0180 24328TIP3 H127607 10.957 8.758 1.480 -0.3108 -0.8227 -1.6404 24328TIP3 H227608 11.057 8.681 1.397 2.0447 1.6536 -1.2227 24329TIP3 OH227609 1.988 9.850 1.262 0.2317 0.7490 0.0398 24329TIP3 H127610 1.954 9.818 1.179 0.0785 -0.5672 0.5931 24329TIP3 H227611 1.988 9.945 1.253 1.6841 0.6048 -2.0522 24330TIP3 OH227612 10.495 5.243 0.094 0.9414 0.0594 -0.2417 24330TIP3 H127613 10.539 5.205 0.018 2.8920 -1.1003 1.3730 24330TIP3 H227614 10.464 5.169 0.145 0.0127 0.8061 0.3310 24331TIP3 OH227615 7.347 10.038 2.592 -0.0129 -0.0867 0.3669 24331TIP3 H127616 7.260 10.006 2.618 -0.2138 2.1774 2.9238 24331TIP3 H227617 7.370 9.985 2.516 -2.4690 -2.5996 1.1968 24332TIP3 OH227618 5.908 6.547 22.236 -0.0755 0.1836 0.2086 24332TIP3 H127619 5.884 6.537 22.328 -0.1968 3.7996 0.7367 24332TIP3 H227620 5.969 6.621 22.236 -1.5182 1.5416 -2.7555 24333TIP3 OH227621 7.988 11.102 3.159 -0.2844 0.5287 0.0314 24333TIP3 H127622 8.036 11.119 3.078 -2.0492 2.1238 -0.7531 24333TIP3 H227623 7.920 11.040 3.135 -1.8798 2.2572 -0.2118 24334TIP3 OH227624 3.761 6.255 18.707 -0.0123 0.6155 0.3569 24334TIP3 H127625 3.688 6.285 18.652 1.0524 0.9940 -0.9056 24334TIP3 H227626 3.727 6.258 18.796 -2.4300 -1.6909 -0.3479 24335TIP3 OH227627 9.447 9.638 18.966 -0.4760 0.3192 0.1872 24335TIP3 H127628 9.487 9.636 19.052 0.7044 1.4469 -0.3126 24335TIP3 H227629 9.497 9.703 18.917 -0.0525 -1.4358 -1.8688 24336TIP3 OH227630 0.293 6.662 19.846 0.0163 -0.3365 -0.5039 24336TIP3 H127631 0.241 6.583 19.835 -0.5379 -0.0502 0.0537 24336TIP3 H227632 0.324 6.682 19.757 0.4308 -1.3488 -0.6019 24337TIP3 OH227633 4.259 9.477 0.266 -0.5737 -0.1318 0.0662 24337TIP3 H127634 4.347 9.510 0.281 -0.4745 0.4297 -1.5882 24337TIP3 H227635 4.263 9.384 0.292 0.9985 -0.5791 -1.5983 24338TIP3 OH227636 5.921 7.645 0.563 -0.0135 0.6325 -0.0496 24338TIP3 H127637 5.852 7.693 0.609 -0.7154 1.9920 -2.3152 24338TIP3 H227638 5.886 7.556 0.554 -1.5537 1.2847 -1.1169 24339TIP3 OH227639 0.255 4.052 19.929 0.1151 -0.3131 -0.1683 24339TIP3 H127640 0.248 3.996 19.852 1.6565 -0.2386 -0.3994 24339TIP3 H227641 0.181 4.112 19.923 -0.3924 -1.0024 -1.0103 24340TIP3 OH227642 1.108 11.053 0.930 -0.2211 0.7310 -0.6973 24340TIP3 H127643 1.123 10.960 0.916 -1.6247 0.0400 1.7125 24340TIP3 H227644 1.060 11.082 0.852 1.1479 -0.2739 -1.9501 24341TIP3 OH227645 3.323 0.499 20.098 -0.1458 0.1766 0.3546 24341TIP3 H127646 3.373 0.573 20.135 -0.1552 0.8176 -0.8735 24341TIP3 H227647 3.299 0.528 20.010 -1.1305 -0.8531 0.2659 24342TIP3 OH227648 9.992 8.159 3.711 -0.3265 0.4731 -0.1951 24342TIP3 H127649 10.010 8.125 3.798 0.8925 -0.7480 -0.8990 24342TIP3 H227650 10.011 8.253 3.719 -2.0365 0.7539 1.3029 24343TIP3 OH227651 8.593 9.242 1.321 0.3572 -0.3445 -0.1105 24343TIP3 H127652 8.549 9.187 1.256 0.5030 -0.7512 0.1296 24343TIP3 H227653 8.660 9.185 1.359 0.7506 0.1140 -0.1101 24344TIP3 OH227654 8.443 10.272 2.580 -0.1456 1.1123 -0.2816 24344TIP3 H127655 8.411 10.189 2.543 -0.4320 1.0127 0.1816 24344TIP3 H227656 8.448 10.256 2.674 0.4705 1.4016 -0.2574 24345TIP3 OH227657 1.438 7.004 20.288 0.0208 0.1496 0.1158 24345TIP3 H127658 1.453 6.936 20.353 0.0346 -0.8025 -0.8543 24345TIP3 H227659 1.458 6.962 20.204 -1.3511 0.9159 -0.6303 24346TIP3 OH227660 0.843 7.489 0.406 -0.3538 -0.0352 -0.4086 24346TIP3 H127661 0.918 7.430 0.404 -0.0138 0.3960 -0.3820 24346TIP3 H227662 0.815 7.489 0.498 0.8801 1.3894 -0.0083 24347TIP3 OH227663 11.040 8.494 22.252 0.0973 0.0347 0.0628 24347TIP3 H127664 11.099 8.454 22.316 -0.7450 -2.2161 -0.4581 24347TIP3 H227665 11.097 8.521 22.181 0.5810 -2.8632 -0.8123 24348TIP3 OH227666 9.134 11.211 2.674 0.2499 0.5990 0.2315 24348TIP3 H127667 9.202 11.146 2.690 -0.2787 -0.0647 -0.1443 24348TIP3 H227668 9.118 11.206 2.579 -2.4359 -1.4635 0.6743 24349TIP3 OH227669 4.191 9.678 21.810 -0.1933 -0.2652 -0.1635 24349TIP3 H127670 4.135 9.601 21.804 0.5251 -0.6739 -2.7235 24349TIP3 H227671 4.132 9.752 21.800 -0.5406 -0.5939 -0.5514 24350TIP3 OH227672 3.579 9.297 22.263 0.0439 0.4475 0.3368 24350TIP3 H127673 3.577 9.299 22.358 -0.0569 -1.0456 0.3808 24350TIP3 H227674 3.504 9.351 22.236 -0.0241 0.7379 1.0922 24351TIP3 OH227675 5.251 5.114 3.602 -0.0320 0.2472 0.1548 24351TIP3 H127676 5.224 5.143 3.515 -1.6768 0.5474 0.7375 24351TIP3 H227677 5.331 5.163 3.619 -0.0913 0.7398 -0.8838 24352TIP3 OH227678 4.378 2.894 0.676 -0.4194 -0.1839 0.0794 24352TIP3 H127679 4.368 2.815 0.622 2.1174 0.5957 -1.7199 24352TIP3 H227680 4.333 2.962 0.626 -0.4211 0.0170 0.3546 24353TIP3 OH227681 7.438 7.552 3.370 0.0943 0.1032 0.6672 24353TIP3 H127682 7.345 7.531 3.359 -0.0004 1.1248 -0.8275 24353TIP3 H227683 7.473 7.550 3.281 1.5637 -0.4729 1.2375 24354TIP3 OH227684 9.356 0.891 3.421 0.3196 -0.0677 0.1673 24354TIP3 H127685 9.355 0.861 3.512 1.0135 -0.6010 0.0039 24354TIP3 H227686 9.376 0.813 3.369 2.0500 0.6249 -0.2649 24355TIP3 OH227687 5.904 8.206 2.800 -0.2563 -0.3080 -0.0227 24355TIP3 H127688 5.818 8.180 2.766 -0.3529 0.2378 -0.2160 24355TIP3 H227689 5.936 8.129 2.847 -1.2961 -0.1854 0.9197 24356TIP3 OH227690 6.623 10.922 2.969 -0.2080 0.4959 0.0495 24356TIP3 H127691 6.642 11.014 2.988 -1.6265 0.8423 -0.0887 24356TIP3 H227692 6.528 10.915 2.975 -0.3508 -0.4531 -2.1527 24357TIP3 OH227693 6.895 1.199 1.603 -0.0762 0.0851 -0.1282 24357TIP3 H127694 6.809 1.163 1.624 0.1010 0.0059 0.5016 24357TIP3 H227695 6.950 1.173 1.677 0.3511 0.6145 -0.2546 24358TIP3 OH227696 3.673 7.174 20.066 -0.8237 0.6765 -0.0661 24358TIP3 H127697 3.719 7.094 20.089 1.3694 1.5637 -1.0434 24358TIP3 H227698 3.722 7.209 19.991 -1.5797 2.9966 0.4211 24359TIP3 OH227699 5.376 4.546 19.205 -0.8251 0.1067 0.1113 24359TIP3 H127700 5.441 4.609 19.236 0.6238 -1.5045 0.5173 24359TIP3 H227701 5.389 4.543 19.110 1.8043 -2.2586 0.4105 24360TIP3 OH227702 1.631 9.993 1.997 0.1458 -0.3504 0.1771 24360TIP3 H127703 1.565 10.063 1.995 -1.5231 -1.8150 0.8663 24360TIP3 H227704 1.676 10.006 2.080 1.3500 1.1499 -0.6570 24361TIP3 OH227705 8.253 7.143 19.886 0.2852 0.4900 0.2580 24361TIP3 H127706 8.158 7.156 19.889 0.0968 -0.6218 -0.4732 24361TIP3 H227707 8.289 7.228 19.910 -0.8982 1.4934 -1.3030 24362TIP3 OH227708 7.515 1.191 1.420 0.1988 0.1899 -0.2508 24362TIP3 H127709 7.481 1.153 1.339 1.2199 -1.7778 0.1820 24362TIP3 H227710 7.499 1.124 1.486 -1.0962 1.9479 1.3495 24363TIP3 OH227711 7.274 10.927 20.974 -0.2366 -0.0423 0.1725 24363TIP3 H127712 7.319 10.845 20.953 -0.1448 0.1379 -0.3469 24363TIP3 H227713 7.261 10.924 21.068 0.2373 -0.4155 0.2256 24364TIP3 OH227714 11.164 9.504 1.898 0.1615 -0.5093 0.6434 24364TIP3 H127715 11.205 9.419 1.881 -0.1861 -0.3208 -1.4574 24364TIP3 H227716 11.206 9.564 1.836 -1.0964 0.3647 0.5870 24365TIP3 OH227717 0.225 7.159 2.311 -0.1180 -0.2543 -0.3162 24365TIP3 H127718 0.179 7.115 2.239 0.4206 -2.3126 0.5323 24365TIP3 H227719 0.312 7.118 2.313 0.5498 1.1332 0.2921 24366TIP3 OH227720 5.656 6.071 2.296 -0.1686 0.2444 0.1846 24366TIP3 H127721 5.674 6.141 2.359 0.0316 0.2888 0.0777 24366TIP3 H227722 5.600 6.010 2.344 -1.4069 1.0989 -0.1053 24367TIP3 OH227723 4.876 7.340 20.926 0.1636 0.4219 -0.0998 24367TIP3 H127724 4.859 7.302 21.012 -2.3398 1.0272 -0.2452 24367TIP3 H227725 4.807 7.303 20.870 0.1809 1.9737 -1.2075 24368TIP3 OH227726 5.019 3.905 22.235 -0.0693 -0.0632 -0.4928 24368TIP3 H127727 5.040 3.820 22.274 -0.6269 0.1041 0.1937 24368TIP3 H227728 4.975 3.883 22.153 1.8108 -0.4176 -1.4798 24369TIP3 OH227729 1.406 2.927 20.643 -0.0221 -0.3403 0.7360 24369TIP3 H127730 1.443 3.013 20.660 -0.9252 0.0049 0.9736 24369TIP3 H227731 1.435 2.873 20.717 -0.1701 -0.0216 1.0243 24370TIP3 OH227732 0.361 6.720 19.571 0.3334 0.1866 -0.1503 24370TIP3 H127733 0.289 6.660 19.552 0.5435 -0.9218 2.2478 24370TIP3 H227734 0.434 6.688 19.517 -0.6388 0.8010 -1.9357 24371TIP3 OH227735 0.969 1.294 1.916 0.6005 0.5848 -0.3628 24371TIP3 H127736 1.029 1.260 1.850 0.9783 0.4028 0.0727 24371TIP3 H227737 0.896 1.232 1.917 0.6968 0.4705 -0.4588 24372TIP3 OH227738 11.230 4.974 21.661 -0.7386 -0.2712 0.3014 24372TIP3 H127739 11.322 4.951 21.660 -0.2559 1.2863 -2.6009 24372TIP3 H227740 11.222 5.038 21.732 0.4079 -0.4362 0.5891 24373TIP3 OH227741 9.595 8.237 2.088 -0.5908 -0.6754 0.1598 24373TIP3 H127742 9.505 8.210 2.069 0.0079 -1.4194 -1.7819 24373TIP3 H227743 9.611 8.310 2.029 -0.3274 0.3876 1.4791 24374TIP3 OH227744 1.596 5.855 1.629 0.0399 -0.4416 0.7532 24374TIP3 H127745 1.599 5.789 1.560 -2.4280 -0.5113 0.6405 24374TIP3 H227746 1.641 5.931 1.592 0.7699 -1.2420 -0.0387 24375TIP3 OH227747 11.481 5.796 1.065 0.3037 0.3265 -0.4643 24375TIP3 H127748 11.509 5.770 1.152 1.0141 -0.5461 -0.9450 24375TIP3 H227749 11.385 5.792 1.069 0.3535 -0.5284 0.0248 24376TIP3 OH227750 10.025 3.645 21.521 -0.0804 0.0298 -0.7015 24376TIP3 H127751 10.019 3.551 21.540 2.8174 -0.1069 -0.0487 24376TIP3 H227752 10.026 3.649 21.425 -1.0044 -0.5249 -0.7431 24377TIP3 OH227753 4.910 11.010 21.830 0.1237 -0.4230 0.2406 24377TIP3 H127754 4.955 11.072 21.773 0.5892 -0.9064 0.0713 24377TIP3 H227755 4.922 11.045 21.919 0.4485 -0.3105 0.1537 24378TIP3 OH227756 4.989 1.824 0.740 -0.0402 0.1332 -0.2699 24378TIP3 H127757 5.020 1.743 0.780 -0.7908 0.0913 0.2449 24378TIP3 H227758 4.894 1.819 0.746 -0.1696 0.2647 -1.7947 24379TIP3 OH227759 5.172 10.672 2.915 0.3942 0.4451 0.1954 24379TIP3 H127760 5.110 10.659 2.843 -0.3299 -0.8731 1.0321 24379TIP3 H227761 5.142 10.752 2.958 -0.6627 -0.0948 0.4978 24380TIP3 OH227762 2.277 9.792 0.390 0.1922 0.1261 -0.0551 24380TIP3 H127763 2.340 9.768 0.458 -0.9951 -1.4982 0.5696 24380TIP3 H227764 2.266 9.886 0.398 1.7261 0.2742 0.5147 24381TIP3 OH227765 4.270 5.917 3.250 -0.2909 0.1593 -0.2060 24381TIP3 H127766 4.190 5.903 3.301 -0.8766 -1.0262 -1.3777 24381TIP3 H227767 4.338 5.872 3.300 -0.3042 1.2781 0.8599 24382TIP3 OH227768 5.706 6.231 4.930 0.2220 -0.4148 -0.1301 24382TIP3 H127769 5.718 6.137 4.920 1.0393 -0.4550 0.9927 24382TIP3 H227770 5.621 6.240 4.974 0.7139 -0.7079 0.9000 24383TIP3 OH227771 1.287 9.594 21.723 0.1029 0.4306 0.5733 24383TIP3 H127772 1.250 9.508 21.708 2.2620 -0.6387 0.8818 24383TIP3 H227773 1.314 9.593 21.815 0.3562 1.3354 0.5247 24384TIP3 OH227774 10.312 10.176 19.368 -0.4735 -0.4873 0.3246 24384TIP3 H127775 10.252 10.238 19.326 0.3847 0.2045 0.1099 24384TIP3 H227776 10.300 10.095 19.318 0.2326 0.2086 -1.0364 24385TIP3 OH227777 2.452 7.774 0.225 0.1279 0.1081 -0.0828 24385TIP3 H127778 2.441 7.700 0.165 3.7486 -1.6194 1.0999 24385TIP3 H227779 2.530 7.819 0.195 0.6926 0.5812 1.9024 24386TIP3 OH227780 0.441 6.263 22.401 0.0466 0.0961 -0.3992 24386TIP3 H127781 0.477 6.177 22.378 -1.0045 0.0789 -2.1430 24386TIP3 H227782 0.518 6.318 22.416 0.7670 -0.7073 -1.0668 24387TIP3 OH227783 1.560 8.980 1.172 0.1025 0.4891 0.1102 24387TIP3 H127784 1.533 8.912 1.110 -0.8630 0.2413 0.7780 24387TIP3 H227785 1.478 9.023 1.198 0.5507 0.9758 0.7620 24388TIP3 OH227786 0.070 2.116 21.493 -0.5481 -0.0919 -0.2281 24388TIP3 H127787 -0.001 2.082 21.439 0.7327 -1.6306 -1.0148 24388TIP3 H227788 0.026 2.160 21.566 -2.3206 1.7401 -2.2954 24389TIP3 OH227789 6.408 10.253 0.806 -0.4184 -0.1320 -0.4890 24389TIP3 H127790 6.368 10.260 0.893 -0.1117 -1.0766 -0.2610 24389TIP3 H227791 6.353 10.307 0.750 -0.1071 1.2579 0.4596 24390TIP3 OH227792 2.128 6.711 2.221 -0.0712 0.1428 0.6536 24390TIP3 H127793 2.179 6.766 2.282 -1.5515 1.6800 0.5973 24390TIP3 H227794 2.141 6.753 2.136 0.8755 -1.1883 0.1165 24391TIP3 OH227795 7.118 8.216 1.507 0.3218 -0.7255 0.4497 24391TIP3 H127796 7.090 8.296 1.552 1.6062 -0.4769 0.8557 24391TIP3 H227797 7.109 8.235 1.414 0.2852 -0.2348 0.5540 24392TIP3 OH227798 10.213 10.977 1.333 0.0831 -0.0585 -0.6167 24392TIP3 H127799 10.224 10.921 1.255 1.6809 -0.5995 -0.0529 24392TIP3 H227800 10.146 10.932 1.385 0.0133 -0.4573 -1.0415 24393TIP3 OH227801 5.391 4.289 20.685 -0.2433 0.3789 0.0651 24393TIP3 H127802 5.469 4.259 20.638 -1.4951 -1.2420 -1.0956 24393TIP3 H227803 5.419 4.296 20.776 0.9333 -1.4875 -0.1016 24394TIP3 OH227804 6.823 5.266 2.660 0.3910 -0.6804 -0.4191 24394TIP3 H127805 6.753 5.224 2.609 -1.0702 -1.3863 2.0170 24394TIP3 H227806 6.778 5.307 2.734 2.4507 -0.0470 0.5610 24395TIP3 OH227807 4.492 10.056 21.236 -0.2290 -0.0813 -0.5591 24395TIP3 H127808 4.513 9.964 21.220 -0.7582 0.3635 -5.2626 24395TIP3 H227809 4.558 10.105 21.185 -1.0711 2.0988 0.3072 24396TIP3 OH227810 10.444 11.428 19.335 -0.0657 -0.6067 1.0537 24396TIP3 H127811 10.426 11.492 19.266 -0.5754 -1.4679 0.3741 24396TIP3 H227812 10.524 11.384 19.306 -0.2194 -0.8918 1.0586 24397TIP3 OH227813 10.319 2.949 0.433 0.2244 0.2933 -0.7378 24397TIP3 H127814 10.270 2.943 0.516 -0.0178 -0.6914 -0.9310 24397TIP3 H227815 10.372 2.869 0.431 0.4577 0.4591 -1.3889 24398TIP3 OH227816 10.323 1.818 19.804 0.0179 -0.0459 -0.0846 24398TIP3 H127817 10.247 1.764 19.825 -0.2618 0.6985 0.9011 24398TIP3 H227818 10.307 1.901 19.850 0.3737 0.9260 -1.6534 24399TIP3 OH227819 2.430 2.149 21.579 0.3729 0.3046 -0.6245 24399TIP3 H127820 2.472 2.071 21.542 -2.3649 -2.0842 0.8326 24399TIP3 H227821 2.385 2.116 21.657 0.2557 3.6991 0.9002 24400TIP3 OH227822 4.159 2.753 0.539 -0.2469 -0.0662 -0.8086 24400TIP3 H127823 4.139 2.825 0.478 -0.9717 0.9072 0.5302 24400TIP3 H227824 4.079 2.741 0.589 0.6658 -0.1065 0.6905 24401TIP3 OH227825 5.272 0.265 0.067 -0.5256 -1.1977 -0.0689 24401TIP3 H127826 5.258 0.171 0.070 -1.5216 -1.0292 1.2428 24401TIP3 H227827 5.323 0.285 0.146 -1.1739 -0.5268 0.1998 24402TIP3 OH227828 2.204 9.133 22.188 -0.3199 -0.4251 -0.0394 24402TIP3 H127829 2.281 9.088 22.151 -0.6478 -1.3073 0.3079 24402TIP3 H227830 2.232 9.159 22.276 -0.6207 -1.3514 0.3441 24403TIP3 OH227831 4.382 0.757 19.443 0.0179 -0.2643 0.4046 24403TIP3 H127832 4.405 0.694 19.512 -1.9761 0.4004 1.7628 24403TIP3 H227833 4.326 0.708 19.383 0.6444 -0.4804 -0.0101 24404TIP3 OH227834 10.226 0.790 0.951 0.1565 0.5973 -0.0640 24404TIP3 H127835 10.322 0.795 0.959 0.0299 0.3150 2.1280 24404TIP3 H227836 10.194 0.869 0.992 -0.6414 -1.3188 3.3565 24405TIP3 OH227837 8.183 8.243 18.895 -0.8110 0.2176 0.5969 24405TIP3 H127838 8.144 8.206 18.974 0.6172 1.0272 1.7138 24405TIP3 H227839 8.156 8.183 18.825 -1.0392 -1.2458 1.8821 24406TIP3 OH227840 4.420 2.970 0.311 0.1859 0.1600 -0.1090 24406TIP3 H127841 4.428 2.881 0.345 0.2074 -0.1926 -0.9915 24406TIP3 H227842 4.386 3.021 0.384 0.8477 -0.4232 0.6252 24407TIP3 OH227843 3.234 7.240 21.380 -0.3480 -0.0595 -0.1207 24407TIP3 H127844 3.238 7.332 21.354 0.5430 0.3716 1.3927 24407TIP3 H227845 3.258 7.240 21.473 -0.4147 -1.8113 -0.0636 24408TIP3 OH227846 4.335 4.401 1.572 0.3593 -0.4867 0.3592 24408TIP3 H127847 4.367 4.490 1.558 0.5430 -0.5402 0.4284 24408TIP3 H227848 4.244 4.403 1.545 0.0403 -0.0025 1.4196 24409TIP3 OH227849 4.369 10.760 1.577 0.5444 -0.2566 -0.4279 24409TIP3 H127850 4.287 10.740 1.622 0.6696 -1.3796 -0.6697 24409TIP3 H227851 4.416 10.818 1.637 -0.9201 1.3763 -0.8057 24410TIP3 OH227852 3.464 5.378 2.564 -0.2262 0.0266 -0.1362 24410TIP3 H127853 3.554 5.360 2.593 0.2523 0.3248 -1.3638 24410TIP3 H227854 3.412 5.306 2.599 0.4285 0.0156 0.8536 24411TIP3 OH227855 7.950 4.333 3.849 0.3560 -0.4128 -0.4235 24411TIP3 H127856 8.006 4.410 3.846 0.8566 -0.7421 0.1893 24411TIP3 H227857 7.864 4.365 3.821 1.0828 -0.1578 -2.5551 24412TIP3 OH227858 9.267 11.165 19.879 -0.0375 0.4339 -0.4027 24412TIP3 H127859 9.191 11.185 19.934 -1.8892 -0.0474 -2.6362 24412TIP3 H227860 9.315 11.099 19.928 -1.6389 -0.0174 0.6402 24413TIP3 OH227861 8.840 8.994 3.055 0.6084 0.2539 -0.4941 24413TIP3 H127862 8.788 9.075 3.051 0.4096 0.0953 -1.6654 24413TIP3 H227863 8.821 8.957 3.140 -1.1636 0.2408 -0.8564 24414TIP3 OH227864 8.816 7.856 19.524 -0.1133 0.2766 0.1717 24414TIP3 H127865 8.796 7.850 19.618 -0.3395 -1.8827 0.0316 24414TIP3 H227866 8.902 7.814 19.515 -0.1989 0.2629 -0.6333 24415TIP3 OH227867 1.775 6.490 21.380 -0.9946 0.2824 -0.5912 24415TIP3 H127868 1.718 6.566 21.371 0.4302 1.4567 -0.1669 24415TIP3 H227869 1.849 6.522 21.432 0.4265 -0.9671 -1.7595 24416TIP3 OH227870 8.650 7.544 18.483 0.7553 0.1068 -0.7037 24416TIP3 H127871 8.730 7.592 18.460 1.0463 -0.1298 -0.2040 24416TIP3 H227872 8.584 7.613 18.492 0.5918 0.2098 -2.3088 24417TIP3 OH227873 8.093 9.492 0.218 0.1212 -0.0568 -0.0547 24417TIP3 H127874 8.122 9.487 0.309 0.1013 -0.6469 -0.0758 24417TIP3 H227875 8.048 9.576 0.211 1.3753 0.6513 0.1026 24418TIP3 OH227876 6.846 11.274 2.741 -0.3488 0.3162 -0.0769 24418TIP3 H127877 6.862 11.186 2.707 1.0281 -0.6589 2.7293 24418TIP3 H227878 6.934 11.308 2.759 -0.8767 2.2069 -0.8793 24419TIP3 OH227879 2.190 -0.015 21.168 -0.3045 -0.4138 0.2797 24419TIP3 H127880 2.189 0.020 21.257 0.2311 0.6480 -0.1177 24419TIP3 H227881 2.183 0.062 21.112 -1.0670 -1.0984 -0.6016 24420TIP3 OH227882 0.259 7.049 2.799 -0.7870 -0.1046 -0.2191 24420TIP3 H127883 0.164 7.048 2.788 -0.8042 0.0272 -0.0892 24420TIP3 H227884 0.276 7.122 2.858 -0.5000 0.5984 -1.1528 24421TIP3 OH227885 4.776 7.346 21.516 0.2684 0.4678 0.4018 24421TIP3 H127886 4.769 7.251 21.507 1.0386 0.2779 1.7047 24421TIP3 H227887 4.781 7.377 21.425 -1.4805 -0.5815 -0.1201 24422TIP3 OH227888 11.118 0.990 21.039 -0.6378 -0.1777 -0.0789 24422TIP3 H127889 11.211 1.002 21.021 -0.5476 -0.3340 0.2843 24422TIP3 H227890 11.074 1.042 20.971 -0.2820 0.2480 0.0100 24423TIP3 OH227891 7.211 9.208 1.240 0.3996 0.0613 0.3517 24423TIP3 H127892 7.243 9.298 1.251 0.2077 0.0759 0.7629 24423TIP3 H227893 7.116 9.215 1.247 0.4547 -0.3591 1.6593 24424TIP3 OH227894 9.941 3.598 0.543 0.0799 0.2127 -0.1865 24424TIP3 H127895 10.002 3.532 0.511 -0.5208 0.3897 -1.7501 24424TIP3 H227896 9.989 3.681 0.539 -0.4792 0.4824 -2.2125 24425TIP3 OH227897 6.024 5.473 22.239 0.4799 -0.1555 0.3393 24425TIP3 H127898 5.980 5.537 22.296 0.4401 -0.4513 0.6441 24425TIP3 H227899 5.958 5.450 22.174 0.1575 -0.6260 0.8170 24426TIP3 OH227900 3.205 1.139 3.426 -0.3609 0.2163 -0.4069 24426TIP3 H127901 3.261 1.130 3.349 2.2809 0.5549 1.3512 24426TIP3 H227902 3.221 1.060 3.477 -1.7994 0.1588 -0.0003 24427TIP3 OH227903 7.612 8.945 20.188 0.0072 0.2647 -0.2006 24427TIP3 H127904 7.539 8.883 20.190 0.1073 -0.0058 -2.4529 24427TIP3 H227905 7.684 8.895 20.150 0.6120 1.2620 -0.3863 24428TIP3 OH227906 0.585 3.804 22.250 -0.1554 0.1009 -1.1849 24428TIP3 H127907 0.502 3.806 22.298 -0.0150 0.3239 -0.9517 24428TIP3 H227908 0.578 3.726 22.195 -0.0141 -0.5910 -0.2535 24429TIP3 OH227909 8.213 3.556 19.356 0.4437 0.5722 -0.1577 24429TIP3 H127910 8.232 3.565 19.449 1.1579 -0.7130 -0.1569 24429TIP3 H227911 8.278 3.493 19.324 0.1866 0.9647 -1.5176 24430TIP3 OH227912 8.648 6.205 0.325 0.1094 0.0426 0.1881 24430TIP3 H127913 8.677 6.173 0.239 -0.6566 0.1942 -0.1361 24430TIP3 H227914 8.584 6.140 0.355 0.1502 0.1460 0.5038 24431TIP3 OH227915 3.090 9.522 2.769 0.4900 0.4648 -0.0223 24431TIP3 H127916 3.057 9.606 2.798 0.4294 0.5291 -0.2759 24431TIP3 H227917 3.025 9.458 2.800 2.2769 0.0542 3.4193 24432TIP3 OH227918 6.625 0.624 2.548 -0.1289 0.3163 -0.2553 24432TIP3 H127919 6.577 0.665 2.476 -0.7816 1.1277 0.6040 24432TIP3 H227920 6.684 0.693 2.579 0.2803 -0.0856 -0.1367 24433TIP3 OH227921 7.484 11.588 3.140 0.4159 -0.1366 -0.5277 24433TIP3 H127922 7.490 11.503 3.182 1.9774 0.3875 0.4197 24433TIP3 H227923 7.575 11.618 3.134 -0.1890 2.2391 0.8319 24434TIP3 OH227924 3.986 7.628 2.517 -0.1134 -0.1522 0.0351 24434TIP3 H127925 3.993 7.614 2.423 0.4914 0.8288 -0.0841 24434TIP3 H227926 4.026 7.714 2.531 0.5291 -0.6329 1.2968 24435TIP3 OH227927 9.847 8.904 2.948 -0.0085 0.3566 0.3571 24435TIP3 H127928 9.798 8.931 3.025 -1.0114 0.4009 -0.2785 24435TIP3 H227929 9.929 8.867 2.983 -0.4833 0.2934 1.4340 24436TIP3 OH227930 4.408 0.593 21.537 0.3783 -0.6445 -1.1407 24436TIP3 H127931 4.334 0.535 21.517 0.3467 -0.8535 -0.4625 24436TIP3 H227932 4.450 0.608 21.452 1.2778 -2.9002 -1.1714 24437TIP3 OH227933 10.400 7.831 2.719 0.0053 -0.5817 0.2588 24437TIP3 H127934 10.425 7.754 2.668 -0.3224 0.0248 -0.8388 24437TIP3 H227935 10.338 7.878 2.664 -0.2471 0.1758 1.1553 24438TIP3 OH227936 1.927 0.910 20.810 -0.7098 0.3524 0.0061 24438TIP3 H127937 1.945 0.819 20.786 1.0708 0.5168 0.6012 24438TIP3 H227938 1.869 0.903 20.887 1.3025 -0.3874 1.5553 24439TIP3 OH227939 6.302 1.001 1.308 0.0254 0.3044 -0.5798 24439TIP3 H127940 6.380 1.011 1.363 -0.3517 -1.1342 0.2716 24439TIP3 H227941 6.232 1.042 1.359 0.0563 0.8220 -0.9482 24440TIP3 OH227942 5.925 4.785 22.196 0.7570 -0.2767 -0.7038 24440TIP3 H127943 6.010 4.743 22.201 0.4293 -0.8325 0.3790 24440TIP3 H227944 5.933 4.864 22.250 -0.2582 -1.8714 1.9418 24441TIP3 OH227945 2.832 1.682 21.093 -0.0101 0.0971 -0.0935 24441TIP3 H127946 2.882 1.641 21.022 0.2595 -0.0903 0.2040 24441TIP3 H227947 2.747 1.638 21.091 0.0050 0.0726 -0.2789 24442TIP3 OH227948 3.421 8.165 21.634 0.5625 0.4833 0.2960 24442TIP3 H127949 3.458 8.200 21.715 2.1792 0.9164 -0.5826 24442TIP3 H227950 3.477 8.091 21.612 -0.3103 -0.0866 -0.0489 24443TIP3 OH227951 6.721 2.390 1.363 -0.2847 -0.1007 0.5371 24443TIP3 H127952 6.811 2.418 1.380 -0.7046 1.2064 0.7227 24443TIP3 H227953 6.729 2.298 1.340 1.2380 0.2620 -0.5851 24444TIP3 OH227954 11.579 4.226 2.375 0.1766 0.3349 -0.3908 24444TIP3 H127955 11.624 4.154 2.330 0.9818 0.5919 -0.0097 24444TIP3 H227956 11.486 4.202 2.372 0.5445 -1.4578 1.0019 24445TIP3 OH227957 2.686 11.339 0.183 -0.0753 0.0936 0.2943 24445TIP3 H127958 2.598 11.375 0.176 -0.1106 -0.0251 0.0996 24445TIP3 H227959 2.715 11.361 0.271 0.3763 1.6430 -0.2213 24446TIP3 OH227960 2.705 11.108 0.684 0.4112 0.1480 0.0238 24446TIP3 H127961 2.708 11.147 0.772 -0.3302 0.4142 -0.0595 24446TIP3 H227962 2.669 11.021 0.697 -0.4948 0.4922 -0.1043 24447TIP3 OH227963 3.687 5.536 1.814 0.0598 -0.4138 -0.0762 24447TIP3 H127964 3.630 5.465 1.844 0.8855 -1.6885 -1.3851 24447TIP3 H227965 3.631 5.589 1.758 -0.5687 -0.0110 0.9098 24448TIP3 OH227966 5.557 11.261 19.034 0.3862 -0.6203 -0.0885 24448TIP3 H127967 5.583 11.238 18.944 1.0796 0.4267 -0.1654 24448TIP3 H227968 5.472 11.304 19.023 0.0030 -1.3650 -0.1332 24449TIP3 OH227969 9.143 5.363 22.442 -0.0484 0.0077 1.1142 24449TIP3 H127970 9.176 5.425 22.507 1.5536 2.6436 -1.9032 24449TIP3 H227971 9.069 5.408 22.402 -0.3254 -1.0554 0.3988 24450TIP3 OH227972 1.557 6.284 2.592 -0.7803 -0.0864 0.9898 24450TIP3 H127973 1.466 6.268 2.565 -1.3177 0.6347 2.2822 24450TIP3 H227974 1.609 6.226 2.536 -1.8948 0.5319 -0.8013 24451TIP3 OH227975 7.905 7.791 1.957 -0.4704 -0.1419 0.0478 24451TIP3 H127976 7.936 7.706 1.988 1.5781 -0.2561 -2.0483 24451TIP3 H227977 7.878 7.776 1.867 -0.1291 1.3798 -0.3442 24452TIP3 OH227978 1.084 11.523 2.752 -0.2126 0.4144 -0.4076 24452TIP3 H127979 1.163 11.487 2.792 -0.5541 0.2584 0.1328 24452TIP3 H227980 1.098 11.618 2.755 -1.2891 0.5832 2.3970 24453TIP3 OH227981 9.382 11.348 3.026 0.6429 0.1169 0.0404 24453TIP3 H127982 9.405 11.401 2.950 1.8670 1.2085 1.1191 24453TIP3 H227983 9.463 11.306 3.052 0.2139 -0.3378 0.6765 24454TIP3 OH227984 10.277 4.483 2.498 0.3334 -0.3080 0.4497 24454TIP3 H127985 10.182 4.495 2.497 0.4619 0.7806 -0.0751 24454TIP3 H227986 10.306 4.527 2.578 0.5377 0.5873 -0.1133 24455TIP3 OH227987 4.450 9.020 0.281 0.1995 0.2414 0.1297 24455TIP3 H127988 4.446 9.056 0.192 -1.0032 0.0363 0.0902 24455TIP3 H227989 4.498 9.086 0.331 1.5229 0.0290 -0.8157 24456TIP3 OH227990 10.184 10.844 2.562 0.2486 0.6811 -0.5015 24456TIP3 H127991 10.112 10.865 2.502 1.1605 2.2751 -1.0974 24456TIP3 H227992 10.233 10.776 2.515 -0.6252 -0.1515 -0.2547 24457TIP3 OH227993 7.061 0.771 2.234 -0.6730 -0.2053 0.2305 24457TIP3 H127994 7.151 0.765 2.202 -0.3547 1.1851 0.7665 24457TIP3 H227995 7.012 0.708 2.181 0.7284 -1.5153 0.4059 24458TIP3 OH227996 1.174 9.376 21.623 0.1100 0.0518 -0.4578 24458TIP3 H127997 1.099 9.404 21.675 -1.3278 -3.0264 -0.6403 24458TIP3 H227998 1.147 9.390 21.533 -0.7621 -1.9639 -0.5646 24459TIP3 OH227999 0.476 0.674 1.256 -0.5677 -0.0129 0.3947 24459TIP3 H128000 0.545 0.612 1.233 0.3192 1.3516 -0.8573 24459TIP3 H228001 0.417 0.672 1.181 0.1498 1.5109 -0.2658 24460TIP3 OH228002 7.374 3.855 20.301 -0.1590 0.3140 -0.0615 24460TIP3 H128003 7.353 3.812 20.218 1.7413 0.9987 -0.9423 24460TIP3 H228004 7.320 3.934 20.300 -0.5657 0.0428 -0.3609 24461TIP3 OH228005 8.457 9.170 0.367 -0.2755 -0.1052 -0.5214 24461TIP3 H128006 8.425 9.259 0.376 -0.5275 -0.1104 -1.3007 24461TIP3 H228007 8.541 9.169 0.413 -0.1910 0.5715 -0.6622 24462TIP3 OH228008 9.364 1.163 3.345 0.1108 0.4801 0.2910 24462TIP3 H128009 9.383 1.070 3.356 -2.0640 -0.1806 -0.9030 24462TIP3 H228010 9.269 1.168 3.339 0.1561 2.8162 0.4126 24463TIP3 OH228011 8.008 3.505 3.095 -0.3775 -0.3833 0.2527 24463TIP3 H128012 7.996 3.552 3.178 2.4592 -0.5290 0.8460 24463TIP3 H228013 7.973 3.418 3.112 0.0031 -0.3529 1.2778 24464TIP3 OH228014 8.003 3.315 21.925 -0.3683 -0.2611 -0.0754 24464TIP3 H128015 7.909 3.333 21.926 -0.5337 -1.0791 0.6092 24464TIP3 H228016 8.024 3.291 22.015 0.4687 -0.2133 -0.2476 24465TIP3 OH228017 7.294 2.511 1.304 -0.0958 0.1488 -0.2906 24465TIP3 H128018 7.239 2.477 1.375 0.0469 1.1359 0.3109 24465TIP3 H228019 7.382 2.512 1.341 0.0834 0.0613 -0.7109 24466TIP3 OH228020 0.411 11.401 3.248 0.6504 0.3113 0.1200 24466TIP3 H128021 0.367 11.480 3.217 -1.4993 -0.5679 0.7210 24466TIP3 H228022 0.372 11.330 3.196 1.1041 -0.5550 0.9222 24467TIP3 OH228023 7.607 9.195 1.229 -0.5904 -0.1203 -0.6286 24467TIP3 H128024 7.574 9.152 1.150 -1.9133 0.6223 -0.4936 24467TIP3 H228025 7.537 9.254 1.257 0.5338 0.9180 0.1283 24468TIP3 OH228026 6.031 8.058 18.989 0.3128 0.2476 0.1615 24468TIP3 H128027 5.937 8.071 19.003 -0.3323 -0.7791 -2.6474 24468TIP3 H228028 6.061 8.017 19.071 -1.4511 1.4008 1.4763 24469TIP3 OH228029 4.007 8.636 3.173 -0.5762 -0.3129 0.0189 24469TIP3 H128030 4.097 8.635 3.141 -0.3529 1.0079 0.5660 24469TIP3 H228031 3.975 8.547 3.157 0.7017 -0.6927 -0.5126 24470TIP3 OH228032 6.516 0.358 2.545 0.1532 0.2191 -0.2368 24470TIP3 H128033 6.582 0.426 2.557 -0.8354 0.9354 1.5733 24470TIP3 H228034 6.567 0.276 2.543 1.2040 0.8486 -0.3094 24471TIP3 OH228035 8.914 1.432 1.446 0.9384 0.3843 -0.5387 24471TIP3 H128036 8.909 1.345 1.485 1.0863 0.0766 -1.2013 24471TIP3 H228037 8.946 1.418 1.358 -1.2516 0.8519 -1.4847 24472TIP3 OH228038 4.543 2.262 1.682 -0.2311 -0.0986 0.4499 24472TIP3 H128039 4.504 2.300 1.603 -2.3798 1.9533 2.3299 24472TIP3 H228040 4.538 2.167 1.668 -1.3718 0.1882 -1.4931 24473TIP3 OH228041 5.886 10.878 3.124 0.2221 -0.4277 0.2533 24473TIP3 H128042 5.897 10.784 3.141 0.6917 -0.1024 1.9504 24473TIP3 H228043 5.793 10.894 3.136 0.3171 -0.4845 1.1490 24474TIP3 OH228044 10.744 7.829 0.435 -0.3786 0.7389 0.0124 24474TIP3 H128045 10.670 7.886 0.456 0.3600 1.5400 0.4841 24474TIP3 H228046 10.799 7.880 0.376 -0.1086 0.2110 -0.2050 24475TIP3 OH228047 4.034 9.252 0.148 0.3941 0.1889 -0.1387 24475TIP3 H128048 4.099 9.216 0.088 0.2742 2.3911 -1.7223 24475TIP3 H228049 4.085 9.287 0.221 0.8301 0.3088 -0.4966 24476TIP3 OH228050 3.037 10.910 22.095 -0.2405 -0.0345 0.3737 24476TIP3 H128051 3.003 10.827 22.129 -0.6780 0.7741 2.0270 24476TIP3 H228052 3.121 10.921 22.139 -0.5127 0.7244 0.7194 24477TIP3 OH228053 2.979 10.322 3.473 0.1525 -0.4563 -0.6072 24477TIP3 H128054 2.944 10.281 3.552 0.8833 -1.0759 -0.5906 24477TIP3 H228055 3.028 10.398 3.506 1.3031 -1.2819 -0.3510 24478TIP3 OH228056 7.570 7.301 2.582 0.3181 0.0269 0.2107 24478TIP3 H128057 7.660 7.288 2.552 0.2465 0.5219 -0.2235 24478TIP3 H228058 7.518 7.246 2.524 0.3180 -0.1311 0.3574 24479TIP3 OH228059 3.660 3.130 1.576 -0.1612 0.4770 -0.7444 24479TIP3 H128060 3.597 3.097 1.640 1.1832 0.5434 0.6834 24479TIP3 H228061 3.630 3.219 1.557 -0.7144 0.3737 -0.3791 24480TIP3 OH228062 5.222 8.280 20.218 0.1309 -0.1445 0.2309 24480TIP3 H128063 5.283 8.211 20.244 2.3455 2.1477 1.7366 24480TIP3 H228064 5.190 8.316 20.301 -2.0315 -0.1937 -0.5314 24481TIP3 OH228065 4.989 5.239 1.598 0.1724 0.1940 0.3815 24481TIP3 H128066 5.053 5.175 1.567 0.6328 0.4618 0.7754 24481TIP3 H228067 5.036 5.291 1.662 -0.7944 -0.4213 1.6452 24482TIP3 OH228068 8.356 6.012 21.447 -0.1181 -0.5298 -0.4335 24482TIP3 H128069 8.441 5.992 21.406 0.5442 0.7555 0.2476 24482TIP3 H228070 8.311 6.066 21.382 0.2345 0.0864 -0.1737 24483TIP3 OH228071 4.206 10.165 22.357 -0.5208 0.1684 -0.0572 24483TIP3 H128072 4.209 10.233 22.424 -0.9820 0.2002 -0.0665 24483TIP3 H228073 4.123 10.179 22.311 0.8093 1.5697 -2.1580 24484TIP3 OH228074 11.257 10.532 20.143 0.1612 0.2320 0.6613 24484TIP3 H128075 11.253 10.517 20.048 -0.4210 -1.1851 0.8709 24484TIP3 H228076 11.310 10.610 20.153 0.3385 0.3401 -0.8337 24485TIP3 OH228077 4.807 3.502 1.726 -0.2089 -0.2094 0.1947 24485TIP3 H128078 4.720 3.534 1.702 -0.7226 0.1371 2.3962 24485TIP3 H228079 4.794 3.453 1.807 1.4687 -1.2720 -0.1178 24486TIP3 OH228080 3.684 1.196 1.331 0.1151 -0.6498 0.1368 24486TIP3 H128081 3.767 1.194 1.378 1.4289 -0.1257 -2.0307 24486TIP3 H228082 3.708 1.184 1.239 -2.3548 -1.9542 -0.4235 24487TIP3 OH228083 2.179 11.574 2.585 0.0162 0.2433 -0.8812 24487TIP3 H128084 2.249 11.570 2.650 -0.1006 -0.3588 -0.7872 24487TIP3 H228085 2.225 11.588 2.502 0.2489 -0.1019 -0.8143 24488TIP3 OH228086 9.881 11.335 1.442 0.4842 -0.2464 0.0503 24488TIP3 H128087 9.876 11.268 1.510 1.3568 -0.8920 -0.5093 24488TIP3 H228088 9.972 11.364 1.443 0.5245 -0.3265 -0.9011 24489TIP3 OH228089 0.268 0.781 20.914 0.2531 -0.7589 0.3231 24489TIP3 H128090 0.327 0.851 20.890 -0.1301 -0.6771 -0.4056 24489TIP3 H228091 0.215 0.817 20.985 -1.5643 0.5723 -1.6064 24490TIP3 OH228092 6.265 4.348 21.074 -0.2409 0.6303 0.1761 24490TIP3 H128093 6.185 4.357 21.126 -1.3019 1.4766 -1.5130 24490TIP3 H228094 6.243 4.283 21.007 0.8411 0.1079 0.3126 24491TIP3 OH228095 10.811 3.932 18.888 -0.6517 0.0463 -0.5646 24491TIP3 H128096 10.904 3.909 18.893 -0.6769 -0.1532 -0.9417 24491TIP3 H228097 10.797 3.955 18.796 -0.9559 0.1606 -0.4916 24492TIP3 OH228098 4.478 4.714 2.210 -0.1315 -0.3142 0.1211 24492TIP3 H128099 4.517 4.801 2.217 -2.8368 1.1086 -1.0030 24492TIP3 H228100 4.396 4.721 2.259 -0.6809 -2.0746 -0.4752 24493TIP3 OH228101 4.323 8.962 2.879 0.1746 0.8800 -0.2589 24493TIP3 H128102 4.234 8.931 2.888 0.9757 -1.6184 -0.2606 24493TIP3 H228103 4.324 9.011 2.797 -1.5112 2.3466 0.5438 24494TIP3 OH228104 11.119 1.244 4.495 -0.2350 0.2961 -0.1481 24494TIP3 H128105 11.186 1.177 4.505 0.8818 1.4267 0.0522 24494TIP3 H228106 11.164 1.327 4.511 -1.9996 1.0009 1.5845 24495TIP3 OH228107 8.907 5.178 21.931 -0.1916 -0.1288 -0.4265 24495TIP3 H128108 8.940 5.176 22.021 -0.2051 -0.1381 -0.4224 24495TIP3 H228109 8.828 5.124 21.932 0.0935 -0.5529 -0.5616 24496TIP3 OH228110 3.274 9.025 2.123 0.4725 0.0990 -0.0910 24496TIP3 H128111 3.265 9.026 2.219 -0.6686 0.1184 -0.1853 24496TIP3 H228112 3.256 9.115 2.096 -1.5120 -0.3664 -0.4838 24497TIP3 OH228113 1.642 0.824 20.576 -1.1257 0.1031 0.1931 24497TIP3 H128114 1.645 0.827 20.672 -1.7179 -0.0526 0.2193 24497TIP3 H228115 1.577 0.891 20.552 -1.9477 -0.7412 -0.0305 24498TIP3 OH228116 4.491 7.498 2.578 -0.2870 -0.3778 -0.1888 24498TIP3 H128117 4.507 7.590 2.557 -2.7298 0.6630 1.9244 24498TIP3 H228118 4.576 7.465 2.605 0.3624 1.7696 0.6321 24499TIP3 OH228119 3.764 0.673 0.241 -0.4887 0.6445 -0.0694 24499TIP3 H128120 3.689 0.666 0.181 0.2720 -2.6593 -0.8635 24499TIP3 H228121 3.739 0.619 0.316 0.8571 -0.1373 -0.1483 24500TIP3 OH228122 8.237 4.006 1.586 -0.5154 -0.2625 0.5376 24500TIP3 H128123 8.267 3.923 1.622 0.3911 0.5178 1.6455 24500TIP3 H228124 8.309 4.067 1.602 -0.6299 0.4504 -1.4313 24501TIP3 OH228125 1.533 10.067 0.410 -0.1615 0.1583 -0.0074 24501TIP3 H128126 1.534 10.160 0.435 1.2872 -0.2633 1.6993 24501TIP3 H228127 1.554 10.068 0.317 -0.3182 1.5351 -0.0630 24502TIP3 OH228128 0.726 0.472 0.512 0.5697 0.2029 -0.1567 24502TIP3 H128129 0.751 0.496 0.422 -0.1332 0.6602 -0.2387 24502TIP3 H228130 0.633 0.495 0.518 0.7596 0.7758 0.8819 24503TIP3 OH228131 10.296 5.329 20.350 -0.4201 0.4162 -0.7813 24503TIP3 H128132 10.289 5.273 20.272 0.6148 0.5726 -1.0114 24503TIP3 H228133 10.376 5.380 20.334 2.2113 -2.3315 2.0849 24504TIP3 OH228134 0.145 3.676 18.792 -0.1991 -0.1899 0.7917 24504TIP3 H128135 0.068 3.638 18.834 -0.4139 -0.5022 0.1315 24504TIP3 H228136 0.163 3.618 18.718 1.6717 -1.0729 1.8777 24505TIP3 OH228137 8.447 1.625 19.156 -0.4525 0.4528 0.6051 24505TIP3 H128138 8.386 1.673 19.100 -2.5386 -0.0082 2.3338 24505TIP3 H228139 8.420 1.533 19.148 0.0353 0.2319 1.3807 24506TIP3 OH228140 6.694 2.543 2.016 -0.5286 -0.0219 0.3278 24506TIP3 H128141 6.662 2.567 1.929 -1.1648 -2.9280 -0.3477 24506TIP3 H228142 6.767 2.603 2.032 -1.1794 1.4096 -1.6471 24507TIP3 OH228143 8.997 0.612 21.724 0.5824 0.5843 -0.3774 24507TIP3 H128144 9.013 0.706 21.739 -0.8912 0.6668 0.9835 24507TIP3 H228145 9.074 0.569 21.761 0.0165 1.1603 1.5938 24508TIP3 OH228146 4.392 9.595 19.317 0.3953 0.2618 -0.3368 24508TIP3 H128147 4.418 9.544 19.241 -3.0251 -0.3565 -1.2573 24508TIP3 H228148 4.423 9.544 19.392 -0.5546 -1.8400 -1.2940 24509TIP3 OH228149 0.360 4.154 19.094 -0.7929 -0.5132 -0.2472 24509TIP3 H128150 0.347 4.241 19.055 0.9437 -0.1405 -0.0777 24509TIP3 H228151 0.455 4.144 19.098 -0.8131 -0.6536 3.6079 24510TIP3 OH228152 7.453 6.910 21.212 -0.2415 -0.1032 0.2450 24510TIP3 H128153 7.366 6.950 21.219 -1.0204 -1.3562 -1.4449 24510TIP3 H228154 7.449 6.859 21.131 2.1772 0.0052 -0.0161 24511TIP3 OH228155 4.987 10.557 19.432 -0.2229 0.4532 -0.6375 24511TIP3 H128156 5.083 10.558 19.430 -0.1801 0.8421 0.7167 24511TIP3 H228157 4.964 10.616 19.504 -1.4548 -0.4965 -0.2159 24512TIP3 OH228158 0.132 0.610 4.137 -0.6323 0.2194 0.1363 24512TIP3 H128159 0.042 0.579 4.134 -1.1249 1.3851 1.4157 24512TIP3 H228160 0.124 0.706 4.139 0.5614 0.3301 1.3611 24513TIP3 OH228161 9.193 0.656 2.425 -0.2840 0.2431 -0.4485 24513TIP3 H128162 9.197 0.560 2.427 -0.2430 0.2636 0.5393 24513TIP3 H228163 9.246 0.680 2.349 1.5566 -0.4235 0.5622 24514TIP3 OH228164 6.672 11.417 21.170 -0.3214 -0.3930 0.1623 24514TIP3 H128165 6.733 11.397 21.241 -1.1489 -0.3576 0.8950 24514TIP3 H228166 6.610 11.479 21.208 -0.0287 0.6368 -0.9774 24515TIP3 OH228167 6.058 1.730 20.830 0.4787 -0.3653 -0.4060 24515TIP3 H128168 6.052 1.659 20.894 -3.9469 0.0105 -0.1052 24515TIP3 H228169 6.063 1.684 20.745 1.0188 -0.9578 -0.0629 24516TIP3 OH228170 8.580 1.751 1.063 0.3177 0.0505 -0.7719 24516TIP3 H128171 8.554 1.721 1.150 1.6885 -0.5856 -0.5462 24516TIP3 H228172 8.606 1.842 1.075 -2.5821 1.0483 -1.1981 24517TIP3 OH228173 2.640 7.776 21.218 0.2381 -0.1793 -0.0101 24517TIP3 H128174 2.558 7.727 21.222 -1.3784 2.1466 -2.1368 24517TIP3 H228175 2.625 7.852 21.274 0.5866 0.7279 -1.1400 24518TIP3 OH228176 9.872 11.502 1.808 -0.2888 0.0961 -0.6822 24518TIP3 H128177 9.813 11.429 1.790 -2.1478 1.5118 -0.6735 24518TIP3 H228178 9.864 11.518 1.902 1.6946 -0.9434 -0.2926 24519TIP3 OH228179 9.437 1.665 22.411 -0.0559 -0.4143 -0.5741 24519TIP3 H128180 9.441 1.738 22.473 -0.1976 0.0578 -1.1098 24519TIP3 H228181 9.358 1.682 22.360 -0.4574 -1.3044 -0.2684 24520TIP3 OH228182 2.563 3.604 22.276 -0.3230 0.1731 0.2450 24520TIP3 H128183 2.643 3.641 22.238 -2.4956 2.8029 -2.1642 24520TIP3 H228184 2.528 3.674 22.331 -2.5348 0.3809 -1.2974 24521TIP3 OH228185 4.672 0.791 3.084 -0.0170 -0.5177 -0.5028 24521TIP3 H128186 4.600 0.756 3.136 0.6871 -1.5548 -0.1949 24521TIP3 H228187 4.713 0.856 3.141 -0.3900 -0.2970 -0.4830 24522TIP3 OH228188 11.032 11.147 18.852 -0.3767 -0.4318 -0.1761 24522TIP3 H128189 11.101 11.127 18.788 0.4070 -1.8154 1.0241 24522TIP3 H228190 10.954 11.104 18.816 -0.6582 1.1214 -1.5332 24523TIP3 OH228191 0.358 0.428 2.095 -0.7692 0.2036 -0.3319 24523TIP3 H128192 0.266 0.410 2.113 -0.5832 -0.6793 -0.1840 24523TIP3 H228193 0.381 0.500 2.153 -1.9503 2.0184 -2.0078 24524TIP3 OH228194 3.476 10.101 3.632 -0.2384 -0.1892 0.5727 24524TIP3 H128195 3.536 10.170 3.605 -1.0978 0.4586 0.2650 24524TIP3 H228196 3.475 10.106 3.728 1.3686 -1.2436 0.6829 24525TIP3 OH228197 4.151 4.875 3.476 -0.1964 0.8501 0.3713 24525TIP3 H128198 4.057 4.865 3.464 -0.0909 -0.4259 0.4378 24525TIP3 H228199 4.184 4.898 3.390 -0.4406 0.1346 0.0795 24526TIP3 OH228200 8.797 1.822 2.046 0.5824 -0.3616 0.4890 24526TIP3 H128201 8.750 1.739 2.047 -2.0697 0.9967 2.4270 24526TIP3 H228202 8.837 1.826 1.959 -1.8027 -2.2846 -0.8334 24527TIP3 OH228203 1.452 8.902 20.328 -0.4143 -0.3666 0.4236 24527TIP3 H128204 1.467 8.872 20.239 -0.1211 0.1171 0.3102 24527TIP3 H228205 1.527 8.959 20.348 -0.7920 0.0205 0.7592 24528TIP3 OH228206 7.147 5.615 22.345 -0.2030 0.2759 -0.2143 24528TIP3 H128207 7.166 5.689 22.402 0.2052 0.3660 -0.4612 24528TIP3 H228208 7.065 5.579 22.378 0.6048 -0.3897 1.1587 24529TIP3 OH228209 2.990 0.884 19.401 0.3311 -0.8267 0.2434 24529TIP3 H128210 2.943 0.891 19.318 -0.6881 0.8260 0.9094 24529TIP3 H228211 3.004 0.790 19.413 -2.5477 -1.3931 -0.1693 24530TIP3 OH228212 3.000 0.811 22.370 0.6164 0.8333 -0.1792 24530TIP3 H128213 2.939 0.882 22.390 -1.1582 -0.3406 -1.1694 24530TIP3 H228214 3.017 0.820 22.276 -0.8945 -0.9218 -0.6774 24531TIP3 OH228215 6.741 3.815 22.435 -0.3408 0.4588 -0.3645 24531TIP3 H128216 6.747 3.910 22.441 3.9048 0.3343 0.8831 24531TIP3 H228217 6.707 3.787 22.520 -0.8556 0.8183 -0.4519 24532TIP3 OH228218 7.902 6.048 1.545 -0.1769 -0.2797 -0.2518 24532TIP3 H128219 7.807 6.037 1.537 -0.4606 -0.1387 2.0875 24532TIP3 H228220 7.913 6.094 1.628 1.9096 0.6647 -1.0002 24533TIP3 OH228221 1.023 1.560 1.280 0.2793 -0.4197 0.3388 24533TIP3 H128222 1.006 1.604 1.197 -0.3765 1.6076 1.4628 24533TIP3 H228223 1.023 1.631 1.345 1.4950 -1.8329 1.9831 24534TIP3 OH228224 3.069 5.978 0.612 -0.0020 -0.1594 -0.4166 24534TIP3 H128225 3.076 5.934 0.528 -2.4479 -0.3291 -0.6157 24534TIP3 H228226 3.035 5.911 0.671 -0.2391 0.4838 0.1896 24535TIP3 OH228227 10.705 8.500 2.847 0.0535 0.1287 -0.4562 24535TIP3 H128228 10.786 8.483 2.800 -0.1051 -0.7902 -0.4289 24535TIP3 H228229 10.644 8.435 2.813 -0.6593 0.7803 -0.4403 24536TIP3 OH228230 8.146 4.310 3.220 0.0163 -0.0273 -0.3625 24536TIP3 H128231 8.149 4.279 3.129 -1.9404 -0.7720 -0.2156 24536TIP3 H228232 8.098 4.242 3.267 1.0753 0.2959 1.2780 24537TIP3 OH228233 0.394 1.723 20.749 0.4818 0.2683 -0.1837 24537TIP3 H128234 0.329 1.697 20.815 1.2211 0.0654 0.4705 24537TIP3 H228235 0.348 1.788 20.695 -0.1443 0.3991 0.4905 24538TIP3 OH228236 11.545 10.115 3.621 1.0071 0.2948 -0.2845 24538TIP3 H128237 11.470 10.167 3.592 0.4131 -1.3731 -1.9333 24538TIP3 H228238 11.519 10.080 3.706 -0.4275 -0.8249 -1.1428 24539TIP3 OH228239 11.509 5.494 21.610 -0.0767 -0.6288 -0.3074 24539TIP3 H128240 11.424 5.475 21.649 -0.9889 0.4964 -1.6430 24539TIP3 H228241 11.528 5.418 21.555 -1.8459 0.4394 -2.5764 24540TIP3 OH228242 8.328 3.336 2.287 0.3406 0.1422 0.4267 24540TIP3 H128243 8.234 3.350 2.292 -0.0489 -1.2616 -1.7443 24540TIP3 H228244 8.354 3.377 2.204 1.4878 -0.2995 0.5497 24541TIP3 OH228245 11.105 5.216 0.100 -0.1978 0.5333 -0.0125 24541TIP3 H128246 11.149 5.146 0.051 -1.1989 -0.3984 0.3779 24541TIP3 H228247 11.026 5.236 0.048 -0.8698 0.0731 0.8148 24542TIP3 OH228248 9.500 5.489 0.055 0.1690 -0.4192 -0.4761 24542TIP3 H128249 9.573 5.429 0.039 -0.2952 -0.9273 -0.7186 24542TIP3 H228250 9.444 5.443 0.117 -0.5613 -0.5652 -1.2113 24543TIP3 OH228251 7.009 8.251 0.115 -0.1388 -0.1175 0.0469 24543TIP3 H128252 7.093 8.216 0.083 -0.4155 -0.5466 -0.2192 24543TIP3 H228253 6.952 8.174 0.121 0.2089 -0.2559 2.5999 24544TIP3 OH228254 5.469 10.419 1.836 0.3950 -0.3421 0.3621 24544TIP3 H128255 5.547 10.383 1.879 -0.5060 -0.7486 1.6985 24544TIP3 H228256 5.495 10.507 1.810 1.9393 -1.1353 -1.0235 24545TIP3 OH228257 4.177 4.657 3.148 -0.1836 0.3759 -0.9899 24545TIP3 H128258 4.091 4.662 3.190 0.2532 -0.6170 0.0616 24545TIP3 H228259 4.156 4.650 3.054 -1.3419 -1.4440 -0.6553 24546TIP3 OH228260 5.182 0.522 2.106 -0.8318 0.4089 -0.2711 24546TIP3 H128261 5.130 0.504 2.185 0.8210 1.6187 1.1633 24546TIP3 H228262 5.120 0.561 2.045 -2.3747 -1.4345 0.0194 24547TIP3 OH228263 3.335 0.680 18.216 0.0501 -0.0485 0.4401 24547TIP3 H128264 3.264 0.643 18.164 -0.1696 -0.0239 0.7251 24547TIP3 H228265 3.379 0.604 18.254 -1.1262 0.0208 1.9890 24548TIP3 OH228266 1.209 9.439 21.347 -0.4656 0.1754 -0.3185 24548TIP3 H128267 1.248 9.356 21.319 0.6905 0.1769 1.2037 24548TIP3 H228268 1.118 9.434 21.316 0.0429 -0.9063 -1.7312 24549TIP3 OH228269 8.501 9.458 2.229 0.0323 0.9227 -0.0662 24549TIP3 H128270 8.439 9.388 2.250 1.0421 -0.1471 -0.5276 24549TIP3 H228271 8.516 9.449 2.135 2.7229 -0.4558 0.3957 24550TIP3 OH228272 0.028 5.766 20.062 -0.1922 0.1984 0.0463 24550TIP3 H128273 -0.043 5.829 20.069 -1.6318 -1.4991 1.6025 24550TIP3 H228274 0.024 5.734 19.972 -0.2887 1.3230 -0.3589 24551TIP3 OH228275 8.748 1.180 22.300 0.5849 0.5572 -0.1285 24551TIP3 H128276 8.775 1.271 22.286 0.2090 0.5024 -1.2618 24551TIP3 H228277 8.800 1.130 22.238 4.0342 -0.6131 3.3084 24552TIP3 OH228278 10.624 3.062 20.905 0.4788 -0.1210 0.2344 24552TIP3 H128279 10.709 3.018 20.910 1.0126 0.9252 0.4325 24552TIP3 H228280 10.563 3.000 20.947 1.5071 0.0483 2.0941 24553TIP3 OH228281 0.337 7.242 1.603 -0.2162 -0.3936 0.5043 24553TIP3 H128282 0.298 7.171 1.654 -0.3460 0.7011 2.0040 24553TIP3 H228283 0.429 7.219 1.595 -0.6977 -1.9336 -1.1999 24554TIP3 OH228284 4.965 10.615 1.857 -0.0987 0.0250 0.0052 24554TIP3 H128285 5.049 10.661 1.870 0.7863 -1.4530 -0.3076 24554TIP3 H228286 4.920 10.625 1.941 1.3123 -0.9601 0.9273 24555TIP3 OH228287 6.987 6.286 21.494 -0.4231 0.1406 0.1343 24555TIP3 H128288 6.897 6.280 21.463 -0.5929 -0.4246 0.7119 24555TIP3 H228289 7.020 6.197 21.490 0.3090 0.4389 -0.6305 24556TIP3 OH228290 7.342 3.525 19.866 -0.1602 0.4305 0.6813 24556TIP3 H128291 7.286 3.450 19.889 -0.4920 1.1853 2.4524 24556TIP3 H228292 7.430 3.488 19.862 -0.3337 -0.0883 1.4394 24557TIP3 OH228293 8.382 1.600 21.112 -0.0605 0.0961 -0.1005 24557TIP3 H128294 8.382 1.664 21.041 -1.8496 0.8664 0.5398 24557TIP3 H228295 8.425 1.522 21.075 1.3911 1.3419 -1.1550 24558TIP3 OH228296 9.175 10.266 0.325 -0.1511 0.0062 0.0335 24558TIP3 H128297 9.190 10.172 0.318 -1.2920 -0.1938 0.0019 24558TIP3 H228298 9.196 10.287 0.415 1.8452 0.0835 -0.4021 24559TIP3 OH228299 2.784 0.441 20.063 0.2587 0.0659 0.2760 24559TIP3 H128300 2.693 0.412 20.056 -0.1601 1.2214 0.6823 24559TIP3 H228301 2.814 0.404 20.146 0.3794 -0.8791 -0.1800 24560TIP3 OH228302 0.844 3.766 22.365 -0.2964 0.0549 -0.4199 24560TIP3 H128303 0.769 3.779 22.308 -0.0227 -2.2815 -1.4102 24560TIP3 H228304 0.818 3.806 22.448 -1.1306 2.5613 -1.7665 24561TIP3 OH228305 7.757 6.691 2.334 -0.4269 -0.2631 0.2129 24561TIP3 H128306 7.786 6.722 2.420 -0.1820 -2.0414 0.8095 24561TIP3 H228307 7.834 6.648 2.298 -0.2057 1.3513 -1.4006 24562TIP3 OH228308 5.277 5.784 0.052 -0.1658 0.4958 0.1146 24562TIP3 H128309 5.279 5.774 -0.043 -0.4475 0.6735 0.0903 24562TIP3 H228310 5.289 5.695 0.086 2.5206 0.7088 -0.0589 24563TIP3 OH228311 5.729 3.077 1.371 0.2102 -0.4634 0.0710 24563TIP3 H128312 5.707 3.122 1.452 -1.3200 -1.7301 0.3948 24563TIP3 H228313 5.825 3.078 1.369 0.2473 1.8756 0.5465 24564TIP3 OH228314 2.874 8.591 22.086 0.5352 0.6528 0.2717 24564TIP3 H128315 2.861 8.650 22.011 2.3632 0.6835 -0.0736 24564TIP3 H228316 2.794 8.539 22.089 -0.0857 1.4676 -0.9577 24565TIP3 OH228317 0.382 7.443 2.171 0.2614 -0.0852 0.3993 24565TIP3 H128318 0.434 7.516 2.140 0.2120 0.3267 1.2433 24565TIP3 H228319 0.434 7.365 2.152 0.2900 0.1577 -0.5501 24566TIP3 OH228320 0.876 9.049 21.663 -0.3180 -0.6091 -0.1146 24566TIP3 H128321 0.824 8.970 21.648 -2.7997 1.1611 -1.6380 24566TIP3 H228322 0.902 9.043 21.755 -0.8569 -2.9384 -0.0592 24567TIP3 OH228323 0.288 3.555 1.304 -0.1416 0.2694 -0.2387 24567TIP3 H128324 0.199 3.576 1.278 -0.8357 -1.1095 0.8962 24567TIP3 H228325 0.297 3.590 1.392 0.4974 0.5202 -0.3978 24568TIP3 OH228326 7.044 5.414 2.804 0.0807 -0.1696 0.6364 24568TIP3 H128327 7.123 5.460 2.775 0.2523 -0.4776 0.6084 24568TIP3 H228328 6.999 5.389 2.723 -0.2783 0.3958 0.6544 24569TIP3 OH228329 5.272 11.414 20.656 -0.2150 -0.2674 0.6026 24569TIP3 H128330 5.368 11.407 20.663 0.0314 1.1885 -0.6992 24569TIP3 H228331 5.241 11.407 20.746 0.9419 -2.5439 0.8890 24570TIP3 OH228332 2.317 8.695 1.786 0.0139 0.1009 0.1214 24570TIP3 H128333 2.307 8.683 1.881 0.6311 -0.0640 0.1676 24570TIP3 H228334 2.262 8.771 1.766 -0.0161 0.2214 0.6329 24571TIP3 OH228335 10.844 8.033 2.855 -0.3984 -0.8097 0.2947 24571TIP3 H128336 10.755 8.001 2.868 -0.5128 -0.3366 0.7195 24571TIP3 H228337 10.838 8.091 2.779 -0.2870 -1.4213 -0.1826 24572TIP3 OH228338 6.339 0.898 19.304 -0.3681 0.7709 0.2306 24572TIP3 H128339 6.308 0.938 19.222 -1.0039 0.0294 0.1020 24572TIP3 H228340 6.266 0.908 19.365 -0.1656 0.6769 0.4922 24573TIP3 OH228341 7.002 3.775 21.949 -0.5250 0.0467 0.0692 24573TIP3 H128342 6.910 3.795 21.934 -0.6437 -0.6791 -0.2138 24573TIP3 H228343 7.001 3.697 22.005 -0.0812 0.8013 1.1684 24574TIP3 OH228344 8.926 4.375 19.811 0.7567 -0.1605 0.2666 24574TIP3 H128345 8.923 4.447 19.874 0.2646 1.0752 -1.0976 24574TIP3 H228346 8.842 4.330 19.821 -0.3787 1.5182 -1.0984 24575TIP3 OH228347 2.412 0.172 3.520 0.0422 0.3221 0.4640 24575TIP3 H128348 2.477 0.164 3.450 -0.0212 0.7481 0.3564 24575TIP3 H228349 2.408 0.084 3.559 0.7937 0.3266 0.5733 24576TIP3 OH228350 1.479 8.377 3.058 0.0730 0.3472 -0.1480 24576TIP3 H128351 1.572 8.376 3.081 -0.3698 0.4153 1.7352 24576TIP3 H228352 1.446 8.292 3.085 -0.3077 0.0414 -1.4660 24577TIP3 OH228353 1.334 5.241 0.194 0.0117 0.1867 0.0717 24577TIP3 H128354 1.409 5.270 0.144 0.5729 -1.5292 -0.1348 24577TIP3 H228355 1.355 5.265 0.285 -0.2818 1.8104 -0.2470 24578TIP3 OH228356 8.739 6.536 20.729 -0.1474 0.3536 0.2798 24578TIP3 H128357 8.733 6.622 20.688 -2.8906 0.5614 0.9475 24578TIP3 H228358 8.731 6.553 20.823 0.4744 -0.5616 0.5205 24579TIP3 OH228359 7.438 9.773 3.881 -0.7154 0.2863 -0.1912 24579TIP3 H128360 7.497 9.839 3.846 1.1710 -1.9968 -1.5393 24579TIP3 H228361 7.429 9.797 3.974 0.4832 1.9805 -0.4594 24580TIP3 OH228362 2.736 9.491 19.208 -0.2266 0.3744 0.3039 24580TIP3 H128363 2.654 9.532 19.182 -0.7330 -0.3210 0.7716 24580TIP3 H228364 2.748 9.420 19.146 0.2940 0.7890 -0.0796 24581TIP3 OH228365 4.609 9.298 1.286 -0.7701 -0.8340 -0.2472 24581TIP3 H128366 4.610 9.206 1.310 -1.2228 -0.5502 0.9172 24581TIP3 H228367 4.517 9.324 1.291 -0.4178 0.2886 2.0244 24582TIP3 OH228368 10.009 2.078 21.831 0.0131 0.2243 0.6340 24582TIP3 H128369 10.091 2.121 21.807 0.4827 0.1269 1.9802 24582TIP3 H228370 9.953 2.149 21.860 0.2134 0.1107 1.3037 24583TIP3 OH228371 0.160 8.434 2.732 0.0834 -0.0572 -0.3530 24583TIP3 H128372 0.207 8.391 2.803 -0.4652 -0.1441 -0.0372 24583TIP3 H228373 0.210 8.515 2.716 -1.1737 1.2540 1.8724 24584TIP3 OH228374 4.294 7.488 3.542 0.3078 0.3041 0.0839 24584TIP3 H128375 4.250 7.419 3.491 -0.2153 -0.3832 1.4256 24584TIP3 H228376 4.383 7.456 3.553 0.0238 -0.2393 0.8342 24585TIP3 OH228377 4.074 1.213 2.185 -0.1286 0.2297 0.1140 24585TIP3 H128378 4.074 1.132 2.236 0.3224 1.0082 1.3847 24585TIP3 H228379 3.994 1.208 2.132 -0.2068 -0.9503 0.3195 24586TIP3 OH228380 4.073 6.001 1.158 -0.8569 -0.0886 -0.4024 24586TIP3 H128381 4.010 6.069 1.183 -1.2296 -0.2208 -0.9763 24586TIP3 H228382 4.087 6.015 1.064 -0.0808 -0.1052 -0.2976 24587TIP3 OH228383 8.665 4.440 2.950 -0.0304 0.0467 -0.2636 24587TIP3 H128384 8.625 4.357 2.977 -1.7233 1.1285 0.7179 24587TIP3 H228385 8.695 4.479 3.032 -0.0938 0.8169 -0.6024 24588TIP3 OH228386 11.326 8.659 1.331 0.5372 0.0064 -0.2143 24588TIP3 H128387 11.271 8.717 1.383 0.0066 -1.0100 0.3826 24588TIP3 H228388 11.403 8.712 1.308 0.1596 0.8655 0.4883 24589TIP3 OH228389 2.178 5.341 21.351 0.1670 -0.3430 -0.3763 24589TIP3 H128390 2.135 5.288 21.283 -1.8472 0.1412 0.4554 24589TIP3 H228391 2.189 5.281 21.425 0.2767 -0.2639 -0.3280 24590TIP3 OH228392 11.576 1.489 20.968 0.1269 -0.3972 -0.3616 24590TIP3 H128393 11.538 1.555 20.911 1.9338 1.8369 0.8697 24590TIP3 H228394 11.502 1.451 21.014 -0.9005 1.7541 -0.1363 24591TIP3 OH228395 3.700 7.310 3.827 -0.6340 -0.6946 -0.1865 24591TIP3 H128396 3.611 7.343 3.815 -0.6765 -0.1734 1.3090 24591TIP3 H228397 3.717 7.258 3.749 -1.3793 1.1003 -1.6125 24592TIP3 OH228398 6.981 11.294 3.944 -0.8636 0.0859 -0.2036 24592TIP3 H128399 6.944 11.263 4.027 -1.6411 -1.8369 -1.2118 24592TIP3 H228400 6.907 11.294 3.884 0.3183 -1.9021 -1.7607 24593TIP3 OH228401 11.554 1.231 19.693 0.5408 0.0095 0.0781 24593TIP3 H128402 11.507 1.214 19.612 -1.5668 -1.6212 1.5438 24593TIP3 H228403 11.549 1.327 19.703 -3.1955 -0.0727 0.4580 24594TIP3 OH228404 6.254 2.289 21.603 0.2212 -0.3010 -0.2958 24594TIP3 H128405 6.283 2.381 21.598 1.7991 -0.7778 -0.6553 24594TIP3 H228406 6.335 2.240 21.616 -0.7774 -1.5349 1.5323 24595TIP3 OH228407 5.565 10.821 18.886 -0.3753 -0.4064 0.1162 24595TIP3 H128408 5.633 10.760 18.916 -1.5147 -1.9197 -0.2464 24595TIP3 H228409 5.607 10.871 18.816 0.7069 -0.4868 0.6817 24596TIP3 OH228410 7.981 4.845 0.253 0.2553 -0.0892 0.1023 24596TIP3 H128411 7.940 4.775 0.304 0.1341 -0.5340 -0.5941 24596TIP3 H228412 7.920 4.860 0.180 -0.0461 1.2042 0.6071 24597TIP3 OH228413 4.958 3.736 2.743 -0.6697 -0.4110 0.0408 24597TIP3 H128414 4.883 3.708 2.796 -1.2131 2.5412 1.0217 24597TIP3 H228415 4.956 3.832 2.747 2.5602 -0.1914 -0.7784 24598TIP3 OH228416 1.010 10.684 1.740 0.7402 -0.0183 -0.4885 24598TIP3 H128417 1.035 10.681 1.647 -0.5945 0.4181 -0.8862 24598TIP3 H228418 1.066 10.618 1.781 2.6318 1.0169 -1.2568 24599TIP3 OH228419 3.070 0.252 21.692 0.2427 -0.1005 -0.1861 24599TIP3 H128420 3.113 0.335 21.713 0.7661 -0.0473 -1.3919 24599TIP3 H228421 3.142 0.192 21.674 -0.1504 -0.3052 -1.1354 24600TIP3 OH228422 8.241 4.859 2.250 -0.1261 0.3122 -0.0145 24600TIP3 H128423 8.305 4.931 2.254 0.3322 0.0582 -2.0648 24600TIP3 H228424 8.288 4.783 2.285 0.3734 0.3451 -0.6074 24601TIP3 OH228425 1.727 4.799 0.249 0.0756 -0.0231 0.8650 24601TIP3 H128426 1.803 4.742 0.246 -0.3481 -0.5676 0.3645 24601TIP3 H228427 1.752 4.875 0.196 0.5821 0.1958 1.4097 24602TIP3 OH228428 3.495 9.655 18.962 0.1858 0.0929 -0.4823 24602TIP3 H128429 3.450 9.581 18.919 -1.3223 0.0196 1.1087 24602TIP3 H228430 3.436 9.729 18.948 -1.6830 -0.4029 3.3172 24603TIP3 OH228431 7.736 0.823 19.157 -0.1947 -0.7223 -0.8277 24603TIP3 H128432 7.682 0.862 19.225 0.4919 0.1780 -0.7875 24603TIP3 H228433 7.754 0.894 19.096 -0.7584 -1.5031 -1.9442 24604TIP3 OH228434 1.943 1.259 1.101 -0.3287 -0.2933 0.5987 24604TIP3 H128435 1.884 1.240 1.029 -0.8405 -0.3004 1.0132 24604TIP3 H228436 1.966 1.352 1.089 -1.0866 -0.0609 0.9043 24605TIP3 OH228437 6.029 3.600 2.119 -0.1125 0.7136 -0.0692 24605TIP3 H128438 6.102 3.643 2.164 0.6909 -0.1421 -0.5136 24605TIP3 H228439 5.953 3.653 2.141 0.6165 1.5469 0.5304 24606TIP3 OH228440 6.916 4.455 22.400 -0.5563 -0.1198 -0.2059 24606TIP3 H128441 6.837 4.439 22.350 -2.5093 1.7564 2.0417 24606TIP3 H228442 6.913 4.549 22.420 2.0821 -0.0477 0.2412 24607TIP3 OH228443 8.582 7.547 20.550 0.3571 0.2089 0.1805 24607TIP3 H128444 8.578 7.497 20.469 -2.4277 -0.6368 0.7238 24607TIP3 H228445 8.564 7.637 20.525 -0.3975 -0.0352 -0.1532 24608TIP3 OH228446 8.445 5.369 1.374 0.1306 0.4547 -0.0801 24608TIP3 H128447 8.362 5.412 1.352 -0.5427 0.0143 1.5080 24608TIP3 H228448 8.475 5.332 1.291 -2.6571 -1.7678 -0.2607 24609TIP3 OH228449 8.401 6.044 1.475 -0.4550 -0.3530 0.6205 24609TIP3 H128450 8.439 5.984 1.410 2.3517 0.9170 0.9514 24609TIP3 H228451 8.433 6.011 1.559 -1.4564 -0.1455 1.1012 24610TIP3 OH228452 1.560 10.690 22.466 -0.5678 0.2344 -0.1024 24610TIP3 H128453 1.592 10.611 22.511 1.6247 0.1095 -1.6942 24610TIP3 H228454 1.549 10.754 22.536 0.8914 -0.5119 0.8726 24611TIP3 OH228455 1.163 0.553 2.435 0.1461 0.1008 0.2590 24611TIP3 H128456 1.179 0.552 2.340 -1.2599 -0.3646 0.0025 24611TIP3 H228457 1.235 0.605 2.471 0.8567 0.0517 -1.0305 24612TIP3 OH228458 11.039 1.926 3.891 0.2437 0.0164 -0.1043 24612TIP3 H128459 11.024 1.834 3.912 -0.1770 0.5700 2.2634 24612TIP3 H228460 11.120 1.948 3.936 0.5895 0.7056 -1.0333 24613TIP3 OH228461 7.252 0.878 1.005 -0.0417 -0.5511 0.3532 24613TIP3 H128462 7.228 0.874 0.913 1.2885 -1.8155 0.0077 24613TIP3 H228463 7.225 0.793 1.040 1.6516 -1.0841 0.4876 24614TIP3 OH228464 8.836 2.222 0.256 0.5571 0.4800 0.7366 24614TIP3 H128465 8.928 2.231 0.280 -0.1037 2.2149 2.9478 24614TIP3 H228466 8.806 2.312 0.240 -0.7924 -0.0390 0.1638 24615TIP3 OH228467 1.674 6.790 1.521 0.5255 0.2272 0.1094 24615TIP3 H128468 1.739 6.851 1.487 0.0437 0.9283 0.3988 24615TIP3 H228469 1.608 6.784 1.452 0.7828 -0.3017 -0.0910 24616TIP3 OH228470 0.347 5.779 20.581 -0.0270 -0.4725 -0.1077 24616TIP3 H128471 0.369 5.847 20.645 0.2572 -0.1763 -0.5157 24616TIP3 H228472 0.269 5.813 20.536 1.2096 0.4733 -1.6070 24617TIP3 OH228473 6.650 6.161 0.047 0.4978 0.1744 0.2534 24617TIP3 H128474 6.587 6.191 -0.019 -1.3577 -0.3455 1.7021 24617TIP3 H228475 6.703 6.239 0.066 -0.7441 1.0901 0.1032 24618TIP3 OH228476 6.082 0.088 2.611 -0.1987 0.2666 0.3096 24618TIP3 H128477 6.079 0.028 2.686 -0.2311 -0.2952 -0.1320 24618TIP3 H228478 6.052 0.172 2.646 -0.2905 -0.0093 0.9074 24619TIP3 OH228479 9.508 4.666 20.914 -0.5386 -0.3796 -0.4352 24619TIP3 H128480 9.440 4.707 20.861 -1.6369 -2.5804 -0.8423 24619TIP3 H228481 9.569 4.629 20.851 -0.5157 -0.8899 -0.1178 24620TIP3 OH228482 9.130 9.297 22.250 -0.1908 -0.4494 0.0965 24620TIP3 H128483 9.137 9.374 22.195 0.1558 -0.3294 0.3081 24620TIP3 H228484 9.099 9.228 22.191 0.7567 -0.4763 -0.3870 24621TIP3 OH228485 7.296 5.561 20.015 0.3257 0.0054 0.2683 24621TIP3 H128486 7.323 5.648 20.046 1.9582 -0.2096 -0.4280 24621TIP3 H228487 7.247 5.524 20.087 0.3405 1.1754 0.9094 24622TIP3 OH228488 2.659 5.248 20.129 0.0342 0.0207 0.5648 24622TIP3 H128489 2.703 5.325 20.164 1.0783 -0.5510 0.5522 24622TIP3 H228490 2.610 5.213 20.204 -3.7843 2.8464 -0.2942 24623TIP3 OH228491 4.040 10.314 0.589 -0.3741 0.1265 0.1480 24623TIP3 H128492 4.038 10.375 0.515 -1.3283 -0.7185 -0.5427 24623TIP3 H228493 3.962 10.260 0.578 1.0368 -2.0191 0.0918 24624TIP3 OH228494 9.160 5.149 21.388 0.2659 0.2067 0.0966 24624TIP3 H128495 9.074 5.162 21.427 0.3698 -1.0945 0.8227 24624TIP3 H228496 9.211 5.226 21.416 0.3700 -0.7023 2.7388 24625TIP3 OH228497 1.035 2.489 3.459 -0.2790 0.2539 -0.0377 24625TIP3 H128498 1.051 2.440 3.541 -0.2128 -0.1381 -0.2803 24625TIP3 H228499 1.118 2.533 3.442 0.6407 -1.8034 -1.3085 24626TIP3 OH228500 9.661 10.709 2.558 0.3183 -0.4336 -0.6102 24626TIP3 H128501 9.649 10.802 2.579 0.6288 -0.6800 0.7535 24626TIP3 H228502 9.656 10.705 2.462 -0.0358 0.9336 -0.6662 24627TIP3 OH228503 10.601 10.376 22.514 -0.1371 0.2230 0.1605 24627TIP3 H128504 10.663 10.310 22.483 0.1889 1.3624 -1.7436 24627TIP3 H228505 10.528 10.325 22.550 1.7715 -1.1430 2.3219 24628TIP3 OH228506 11.369 1.672 2.424 -0.7249 -0.1999 0.3308 24628TIP3 H128507 11.281 1.634 2.418 0.1190 -2.2248 -0.1752 24628TIP3 H228508 11.427 1.596 2.431 1.0234 1.0658 0.1914 24629TIP3 OH228509 10.471 10.551 3.506 0.6347 0.6475 -0.4130 24629TIP3 H128510 10.407 10.622 3.510 -0.5942 -0.4597 0.2771 24629TIP3 H228511 10.459 10.503 3.588 2.9837 0.9011 0.1536 24630TIP3 OH228512 2.136 9.426 0.989 0.2753 0.0952 0.6324 24630TIP3 H128513 2.203 9.399 1.051 0.3078 1.2193 1.1029 24630TIP3 H228514 2.093 9.344 0.963 1.2167 -0.5354 1.0147 24631TIP3 OH228515 1.114 0.917 0.138 -0.2415 0.0643 0.5653 24631TIP3 H128516 1.149 0.855 0.074 0.3352 2.0070 -1.1265 24631TIP3 H228517 1.021 0.925 0.115 0.2802 1.9907 -1.2683 24632TIP3 OH228518 3.503 1.322 20.456 0.4544 -0.3606 0.6245 24632TIP3 H128519 3.477 1.414 20.448 -0.6656 -0.6923 0.3019 24632TIP3 H228520 3.555 1.305 20.378 0.4346 -0.0794 0.5501 24633TIP3 OH228521 10.222 8.196 1.441 -0.2405 -0.0642 0.1687 24633TIP3 H128522 10.274 8.173 1.519 -0.7853 1.6994 1.1090 24633TIP3 H228523 10.132 8.193 1.472 -0.4384 0.9956 -0.2974 24634TIP3 OH228524 11.303 4.206 22.046 0.1150 -0.5604 -0.3393 24634TIP3 H128525 11.266 4.118 22.034 0.1080 -1.0354 2.4778 24634TIP3 H228526 11.398 4.193 22.046 0.1089 -0.7552 0.8934 24635TIP3 OH228527 9.697 11.305 20.015 0.0173 -0.1995 0.0875 24635TIP3 H128528 9.650 11.278 19.936 2.1505 0.0348 -1.3382 24635TIP3 H228529 9.768 11.240 20.024 -0.2226 -0.2653 1.8739 24636TIP3 OH228530 6.615 9.042 18.619 0.3275 -0.6596 -0.2100 24636TIP3 H128531 6.646 8.952 18.628 -0.1806 -0.9251 -1.0347 24636TIP3 H228532 6.524 9.040 18.648 0.2073 -0.4884 -0.5645 24637TIP3 OH228533 6.354 0.053 19.159 -0.2177 0.6884 -0.3255 24637TIP3 H128534 6.372 0.114 19.087 1.8311 0.4814 -0.0486 24637TIP3 H228535 6.384 0.100 19.238 0.2028 -0.1757 0.0392 24638TIP3 OH228536 4.944 8.584 19.250 -0.1275 0.3838 0.2260 24638TIP3 H128537 4.992 8.509 19.286 1.1716 1.5754 1.0637 24638TIP3 H228538 4.869 8.595 19.308 -2.2385 -2.1915 -1.7279 24639TIP3 OH228539 1.262 8.128 20.572 -0.0091 -0.4751 -0.3389 24639TIP3 H128540 1.204 8.092 20.505 -1.2652 -0.5986 0.7657 24639TIP3 H228541 1.337 8.070 20.573 -0.2657 -0.8396 -1.1858 24640TIP3 OH228542 10.699 2.466 20.594 0.7233 0.5916 -0.5010 24640TIP3 H128543 10.775 2.457 20.536 1.1825 1.2932 -0.0221 24640TIP3 H228544 10.660 2.550 20.570 0.2094 0.3273 -0.6044 24641TIP3 OH228545 4.560 2.391 20.305 0.2126 0.0676 0.1641 24641TIP3 H128546 4.503 2.404 20.380 1.6351 0.8965 1.1479 24641TIP3 H228547 4.578 2.480 20.273 -0.3531 -0.2738 -1.1519 24642TIP3 OH228548 2.716 4.017 3.289 0.2680 -0.0738 -0.1756 24642TIP3 H128549 2.719 4.098 3.237 0.5279 0.3045 0.4219 24642TIP3 H228550 2.794 4.021 3.344 -1.1064 0.5952 1.8334 24643TIP3 OH228551 7.310 5.389 1.070 0.5192 0.5128 0.0771 24643TIP3 H128552 7.325 5.432 1.154 -1.8409 1.8755 -0.1088 24643TIP3 H228553 7.335 5.455 1.005 -0.8139 0.7328 -0.2345 24644TIP3 OH228554 0.450 2.183 22.344 -0.2521 0.1210 0.2780 24644TIP3 H128555 0.360 2.155 22.357 0.6707 -4.4877 -1.4552 24644TIP3 H228556 0.462 2.187 22.250 1.3534 0.8774 0.4660 24645TIP3 OH228557 11.287 2.701 21.879 0.3691 -0.6326 -0.1364 24645TIP3 H128558 11.279 2.660 21.965 -0.9118 -1.4857 -0.6308 24645TIP3 H228559 11.232 2.647 21.822 -0.1801 0.9255 -1.1353 24646TIP3 OH228560 2.801 9.715 1.334 -0.0570 0.2337 -0.3755 24646TIP3 H128561 2.716 9.673 1.345 -1.5723 3.5214 2.0916 24646TIP3 H228562 2.788 9.779 1.263 0.7132 0.0703 -0.6835 24647TIP3 OH228563 0.911 10.912 0.153 -0.0290 -0.2661 0.2450 24647TIP3 H128564 0.901 10.861 0.233 0.2980 -0.6255 0.0620 24647TIP3 H228565 0.997 10.887 0.119 0.3720 0.8133 0.4344 24648TIP3 OH228566 10.601 6.924 1.739 -0.0273 0.0481 0.1525 24648TIP3 H128567 10.598 6.884 1.826 -1.2116 -0.1905 0.0159 24648TIP3 H228568 10.548 6.867 1.684 1.8894 -0.6114 -1.1040 24649TIP3 OH228569 4.885 2.706 3.204 0.5342 -0.5453 -0.4027 24649TIP3 H128570 4.897 2.624 3.154 0.6489 -0.1371 -1.0568 24649TIP3 H228571 4.964 2.756 3.185 -0.7584 0.9232 -2.3389 24650TIP3 OH228572 4.831 11.272 0.955 -0.5556 0.0006 -0.4985 24650TIP3 H128573 4.772 11.339 0.990 -1.5452 -0.4948 -1.1390 24650TIP3 H228574 4.915 11.288 0.997 -1.0488 0.9940 0.1334 24651TIP3 OH228575 2.036 10.265 0.251 -0.4454 0.4634 -0.5263 24651TIP3 H128576 2.098 10.303 0.313 -1.2142 0.0645 0.5229 24651TIP3 H228577 2.089 10.241 0.175 0.7779 -0.3166 0.5317 24652TIP3 OH228578 3.756 1.894 1.214 0.6080 -0.1665 0.1730 24652TIP3 H128579 3.696 1.866 1.283 1.6801 -0.7560 0.9197 24652TIP3 H228580 3.838 1.912 1.261 0.5899 2.1581 -0.5833 24653TIP3 OH228581 11.227 1.564 21.509 -1.1579 -0.2435 -0.2800 24653TIP3 H128582 11.179 1.544 21.589 -1.2112 1.9279 0.2791 24653TIP3 H228583 11.316 1.532 21.526 -1.0771 0.5127 0.7985 24654TIP3 OH228584 8.892 3.308 0.560 0.2506 0.0868 0.4369 24654TIP3 H128585 8.960 3.362 0.599 -1.2032 0.6099 2.3799 24654TIP3 H228586 8.916 3.218 0.585 1.1703 0.0528 -0.4652 24655TIP3 OH228587 6.184 1.583 2.123 0.1028 0.1874 -0.0016 24655TIP3 H128588 6.262 1.541 2.087 0.6505 0.9018 0.3398 24655TIP3 H228589 6.148 1.518 2.184 0.6399 0.0023 0.1256 24656TIP3 OH228590 11.159 8.185 1.310 -0.4078 0.4764 -0.1867 24656TIP3 H128591 11.182 8.124 1.240 -0.7198 -1.7147 1.5010 24656TIP3 H228592 11.202 8.150 1.388 0.0953 2.9277 0.7385 24657TIP3 OH228593 8.208 5.498 20.395 -0.3883 -0.2988 0.0374 24657TIP3 H128594 8.246 5.429 20.340 -2.2022 -0.2038 -1.4450 24657TIP3 H228595 8.140 5.537 20.340 -0.6143 1.4924 1.4979 24658TIP3 OH228596 10.810 1.522 1.142 0.0311 0.0144 -0.3680 24658TIP3 H128597 10.725 1.556 1.170 0.0881 1.1242 -1.4459 24658TIP3 H228598 10.827 1.448 1.200 -0.1893 1.6902 1.9850 24659TIP3 OH228599 1.121 11.042 21.916 -0.5377 -0.2803 0.0527 24659TIP3 H128600 1.211 11.011 21.905 -0.0802 1.0777 -0.1688 24659TIP3 H228601 1.129 11.136 21.932 -1.9048 -0.1861 0.3427 24660TIP3 OH228602 5.388 2.006 2.937 0.3883 -0.0458 0.0916 24660TIP3 H128603 5.348 1.931 2.982 -1.2441 0.8238 0.1559 24660TIP3 H228604 5.402 1.975 2.848 -1.8252 0.0409 -0.3448 24661TIP3 OH228605 4.555 7.515 0.219 0.6114 -0.3310 0.3522 24661TIP3 H128606 4.488 7.493 0.284 0.3322 -0.8576 -0.1098 24661TIP3 H228607 4.588 7.600 0.247 -2.6828 1.7159 -1.2510 24662TIP3 OH228608 9.721 0.643 0.214 0.9821 -0.1062 -0.9962 24662TIP3 H128609 9.750 0.726 0.175 0.2445 -0.0632 -1.4641 24662TIP3 H228610 9.626 0.653 0.222 0.9642 -0.6672 -0.4710 24663TIP3 OH228611 5.600 5.035 2.006 -0.0119 -0.1770 0.0810 24663TIP3 H128612 5.551 5.092 1.947 -0.6764 -0.3884 0.4244 24663TIP3 H228613 5.601 4.950 1.962 -0.2394 -0.2568 0.2310 24664TIP3 OH228614 0.979 1.682 1.712 0.5646 0.7353 -0.0338 24664TIP3 H128615 1.018 1.660 1.797 -0.0749 -0.5285 -0.0401 24664TIP3 H228616 0.885 1.687 1.729 0.1602 -1.7584 -1.0338 24665TIP3 OH228617 9.413 10.835 21.699 0.1658 -0.5202 -0.2823 24665TIP3 H128618 9.349 10.902 21.674 -0.5294 -1.7206 -1.9319 24665TIP3 H228619 9.498 10.873 21.677 -0.2361 -0.2582 -1.4560 24666TIP3 OH228620 7.568 10.245 1.719 0.2114 -0.5124 -0.0478 24666TIP3 H128621 7.607 10.324 1.756 0.4473 -0.9383 0.6338 24666TIP3 H228622 7.643 10.192 1.692 0.0763 -0.8488 0.2384 24667TIP3 OH228623 3.687 6.596 21.857 0.6106 0.1348 -0.4230 24667TIP3 H128624 3.631 6.552 21.920 1.9797 -2.4497 -0.8559 24667TIP3 H228625 3.628 6.626 21.788 -0.3884 -1.5857 -0.3607 24668TIP3 OH228626 6.870 1.862 19.262 0.9806 0.1236 -0.1413 24668TIP3 H128627 6.893 1.770 19.274 -0.0806 -0.1907 -0.4122 24668TIP3 H228628 6.923 1.890 19.187 2.4818 0.1876 0.9177 24669TIP3 OH228629 4.582 7.358 3.575 0.2222 0.1691 -0.3129 24669TIP3 H128630 4.675 7.335 3.568 0.9852 3.2048 -1.9435 24669TIP3 H228631 4.536 7.279 3.545 2.2411 -1.3256 0.2844 24670TIP3 OH228632 0.848 8.516 20.965 -0.1206 0.4190 -0.5001 24670TIP3 H128633 0.844 8.590 20.905 -1.8283 0.8535 0.1129 24670TIP3 H228634 0.823 8.552 21.051 -3.1640 -1.1877 -0.5681 24671TIP3 OH228635 5.113 3.965 1.729 0.2640 0.1452 -0.3290 24671TIP3 H128636 5.064 3.902 1.783 -1.0008 0.5080 -1.0037 24671TIP3 H228637 5.121 3.921 1.644 1.0709 0.1212 -0.2422 24672TIP3 OH228638 6.820 9.891 3.004 0.4440 0.6309 0.8631 24672TIP3 H128639 6.857 9.979 2.994 -0.8588 1.1044 -0.0209 24672TIP3 H228640 6.884 9.833 2.963 0.2882 1.4177 -0.5557 24673TIP3 OH228641 4.671 2.215 0.924 0.0464 0.1496 -0.2670 24673TIP3 H128642 4.735 2.207 0.995 -0.0710 -0.9987 -0.2763 24673TIP3 H228643 4.593 2.252 0.967 -0.3262 -1.3666 0.4183 24674TIP3 OH228644 0.678 4.093 1.667 -0.2923 0.0853 0.0907 24674TIP3 H128645 0.605 4.034 1.689 -1.0302 0.2266 -1.7544 24674TIP3 H228646 0.739 4.083 1.740 -1.1638 -1.6896 0.6596 24675TIP3 OH228647 0.078 9.254 1.144 0.9749 -0.5359 0.4773 24675TIP3 H128648 0.047 9.313 1.075 -0.1275 0.0772 1.4526 24675TIP3 H228649 0.026 9.175 1.133 -0.7739 0.3456 1.8641 24676TIP3 OH228650 1.889 1.316 2.847 0.0709 -0.2731 -0.1271 24676TIP3 H128651 1.888 1.239 2.903 -0.2642 -0.4926 -0.4369 24676TIP3 H228652 1.903 1.389 2.907 0.9125 -0.6144 0.1146 24677TIP3 OH228653 8.443 9.310 1.735 -0.6294 -0.6145 0.2570 24677TIP3 H128654 8.526 9.277 1.701 0.0864 -0.4285 1.7568 24677TIP3 H228655 8.399 9.233 1.769 -1.5135 -0.8595 -1.3417 24678TIP3 OH228656 4.813 10.696 0.818 0.4270 -0.2147 0.1292 24678TIP3 H128657 4.730 10.731 0.849 2.2374 4.0466 1.0087 24678TIP3 H228658 4.814 10.715 0.725 0.5323 0.1191 0.1952 24679TIP3 OH228659 2.948 10.495 1.170 0.4007 0.0662 0.2968 24679TIP3 H128660 3.024 10.546 1.142 0.9535 -1.6965 -1.6510 24679TIP3 H228661 2.984 10.414 1.204 -0.5214 -1.7181 -2.5866 24680TIP3 OH228662 2.012 0.692 2.368 0.3646 0.3925 0.3765 24680TIP3 H128663 2.032 0.686 2.461 1.4172 0.1368 0.1385 24680TIP3 H228664 2.069 0.627 2.327 1.4911 1.9974 -0.6900 24681TIP3 OH228665 1.871 2.702 20.137 0.1788 -0.3165 0.1075 24681TIP3 H128666 1.943 2.762 20.118 -0.0378 0.4081 1.4371 24681TIP3 H228667 1.915 2.622 20.167 0.4464 -0.1898 0.0650 24682TIP3 OH228668 5.316 7.652 0.375 0.2877 -0.0391 -0.1356 24682TIP3 H128669 5.411 7.644 0.364 0.2648 0.3545 -0.6781 24682TIP3 H228670 5.281 7.645 0.286 -0.3321 -1.8392 0.2037 24683TIP3 OH228671 8.676 8.225 19.764 -0.6181 -0.6812 -1.0924 24683TIP3 H128672 8.660 8.131 19.758 -0.9475 -1.0009 2.5317 24683TIP3 H228673 8.588 8.263 19.773 -0.3873 -0.2725 -0.5129 24684TIP3 OH228674 8.059 4.665 0.591 -0.2098 -0.3569 0.0193 24684TIP3 H128675 8.113 4.706 0.659 -1.0173 0.0913 0.4055 24684TIP3 H228676 8.119 4.650 0.518 0.8786 -1.6488 1.1353 24685TIP3 OH228677 7.253 5.480 3.084 0.4616 0.0005 -0.4625 24685TIP3 H128678 7.222 5.562 3.121 0.8611 0.6184 -1.4362 24685TIP3 H228679 7.250 5.494 2.989 0.3794 -1.1717 -0.6544 24686TIP3 OH228680 1.115 4.685 1.345 0.1535 0.7502 -0.5869 24686TIP3 H128681 1.150 4.613 1.398 -0.1497 -0.1245 -1.5335 24686TIP3 H228682 1.040 4.647 1.299 -0.5337 1.9169 -0.4739 24687TIP3 OH228683 2.156 1.577 18.431 0.2720 -0.1827 0.3119 24687TIP3 H128684 2.131 1.509 18.494 1.6283 -0.5000 0.5490 24687TIP3 H228685 2.104 1.559 18.354 0.9723 -1.8405 0.1877 24688TIP3 OH228686 6.673 11.274 1.708 0.7047 0.7723 0.0592 24688TIP3 H128687 6.657 11.196 1.655 1.8933 -0.8433 1.9278 24688TIP3 H228688 6.763 11.300 1.687 1.3555 -0.1594 1.5211 24689TIP3 OH228689 8.947 2.574 21.647 -0.3107 -0.0821 0.2425 24689TIP3 H128690 8.891 2.650 21.662 1.6666 1.0359 2.3110 24689TIP3 H228691 8.995 2.561 21.728 1.4395 -1.8636 -0.9600 24690TIP3 OH228692 9.967 7.334 19.217 0.5148 -0.1325 0.4080 24690TIP3 H128693 10.035 7.397 19.195 1.7796 -1.3669 0.6569 24690TIP3 H228694 9.936 7.302 19.132 1.4222 -0.7604 0.2968 24691TIP3 OH228695 6.245 10.215 1.715 -0.4228 0.2043 0.1398 24691TIP3 H128696 6.267 10.177 1.800 -1.3219 0.4202 0.4832 24691TIP3 H228697 6.250 10.142 1.654 -1.1696 -0.2751 0.6259 24692TIP3 OH228698 4.960 2.449 1.169 -0.0751 0.4780 0.0822 24692TIP3 H128699 4.892 2.394 1.130 -0.6505 1.9798 -1.1720 24692TIP3 H228700 5.037 2.393 1.172 -1.2417 -1.1543 1.1970 24693TIP3 OH228701 3.229 10.623 0.696 0.3392 0.7505 0.0570 24693TIP3 H128702 3.183 10.660 0.621 0.4511 -2.0980 -1.6023 24693TIP3 H228703 3.273 10.697 0.737 -1.2031 2.6963 -1.6158 24694TIP3 OH228704 7.795 5.000 0.476 -0.3257 0.0605 0.1905 24694TIP3 H128705 7.808 4.906 0.463 -1.5939 -0.1993 0.6480 24694TIP3 H228706 7.736 5.006 0.552 -0.7894 1.1898 -0.2356 24695TIP3 OH228707 0.335 3.232 20.569 -0.1039 -0.0182 -0.0329 24695TIP3 H128708 0.405 3.297 20.568 -0.0715 -0.0319 -1.7217 24695TIP3 H228709 0.321 3.213 20.661 1.0862 1.0935 0.4038 24696TIP3 OH228710 9.676 8.110 21.190 -0.2404 -0.1478 -0.1691 24696TIP3 H128711 9.633 8.072 21.113 1.0666 -0.9675 -0.5326 24696TIP3 H228712 9.765 8.074 21.187 -0.2547 -0.4561 1.9086 24697TIP3 OH228713 6.028 0.923 19.289 -0.0359 -0.3328 -0.1100 24697TIP3 H128714 6.086 0.941 19.216 -1.4367 1.3280 -0.8847 24697TIP3 H228715 6.037 0.829 19.305 2.4414 -0.2329 -0.4939 24698TIP3 OH228716 1.716 7.680 20.019 0.1742 -0.3980 0.2881 24698TIP3 H128717 1.643 7.734 20.051 -0.9042 0.0314 -2.5529 24698TIP3 H228718 1.761 7.736 19.956 -0.2297 -2.3038 -1.8412 24699TIP3 OH228719 2.010 9.179 2.265 0.0544 -0.2843 0.2262 24699TIP3 H128720 2.070 9.250 2.242 -0.9752 0.6956 0.4600 24699TIP3 H228721 2.067 9.110 2.299 1.0430 0.6176 0.4661 24700TIP3 OH228722 1.730 2.858 2.451 0.1538 -0.2167 -0.5532 24700TIP3 H128723 1.698 2.768 2.459 -0.6090 0.1542 1.1778 24700TIP3 H228724 1.659 2.905 2.407 -0.9049 0.1586 1.4087 24701TIP3 OH228725 8.433 2.817 1.621 0.6491 -0.5366 -0.4193 24701TIP3 H128726 8.459 2.786 1.534 -0.0313 1.2727 -1.3229 24701TIP3 H228727 8.430 2.912 1.613 1.1958 -0.2645 1.7962 24702TIP3 OH228728 0.590 1.593 1.711 0.7770 -0.3494 -0.6346 24702TIP3 H128729 0.657 1.630 1.767 -1.4322 2.4839 0.3777 24702TIP3 H228730 0.541 1.669 1.679 -0.7333 -2.1507 -2.9229 24703TIP3 OH228731 0.365 10.980 3.173 0.1614 0.0491 0.5568 24703TIP3 H128732 0.451 11.020 3.159 -0.3889 0.6384 -1.5081 24703TIP3 H228733 0.384 10.896 3.214 1.5812 0.8579 1.6706 24704TIP3 OH228734 4.828 1.817 2.555 0.3402 0.1283 -0.8889 24704TIP3 H128735 4.733 1.812 2.567 0.1210 0.1548 -2.3303 24704TIP3 H228736 4.844 1.908 2.532 0.6630 0.0466 -0.9874 24705TIP3 OH228737 1.050 3.991 0.662 0.3142 0.4915 0.1005 24705TIP3 H128738 1.105 4.028 0.731 1.4115 -1.7647 0.5225 24705TIP3 H228739 0.990 3.933 0.708 -0.5862 0.8161 -0.6403 24706TIP3 OH228740 5.860 3.003 2.680 0.2789 0.2655 -0.3277 24706TIP3 H128741 5.939 2.951 2.700 -0.5413 -1.3112 -1.0195 24706TIP3 H228742 5.883 3.052 2.601 0.1493 -1.2233 -1.3250 24707TIP3 OH228743 4.125 9.161 1.518 0.5986 0.1289 0.1190 24707TIP3 H128744 4.154 9.252 1.532 -0.5760 0.4083 0.8476 24707TIP3 H228745 4.105 9.157 1.424 0.0800 0.7984 0.1936 24708TIP3 OH228746 4.778 10.791 1.703 0.2408 0.6137 0.7504 24708TIP3 H128747 4.854 10.848 1.710 0.1705 0.6121 1.6724 24708TIP3 H228748 4.811 10.703 1.722 -0.2169 0.7970 2.5402 24709TIP3 OH228749 3.185 10.303 1.976 -0.4095 0.4491 -0.1996 24709TIP3 H128750 3.180 10.227 1.918 -2.2810 -0.1102 0.6239 24709TIP3 H228751 3.110 10.357 1.951 -1.3371 0.1347 1.7275 24710TIP3 OH228752 0.388 2.282 18.850 -0.5101 -0.0836 0.1824 24710TIP3 H128753 0.429 2.196 18.837 0.0199 0.3814 -1.3612 24710TIP3 H228754 0.397 2.298 18.944 2.3328 -0.2890 0.0337 24711TIP3 OH228755 7.069 2.062 0.240 0.0987 -0.4928 0.0204 24711TIP3 H128756 7.074 2.022 0.327 0.2259 -1.8124 -0.5727 24711TIP3 H228757 7.149 2.113 0.232 1.9045 -3.2261 -0.6491 24712TIP3 OH228758 9.030 0.440 1.420 -0.1836 0.2973 -0.1780 24712TIP3 H128759 9.100 0.395 1.374 0.1875 0.7883 -0.0911 24712TIP3 H228760 9.064 0.527 1.438 0.8452 -0.7099 3.6080 24713TIP3 OH228761 10.826 3.307 3.765 0.3766 0.3974 -0.5712 24713TIP3 H128762 10.908 3.343 3.733 0.3675 0.1098 -0.9213 24713TIP3 H228763 10.792 3.255 3.692 1.4173 -2.0498 0.6108 24714TIP3 OH228764 8.613 8.055 1.430 -0.4833 0.1281 0.4294 24714TIP3 H128765 8.615 8.128 1.492 -0.3360 -0.4197 1.0842 24714TIP3 H228766 8.554 8.084 1.361 -1.0753 0.5485 1.0947 24715TIP3 OH228767 0.495 5.357 22.023 0.2851 0.7154 0.1841 24715TIP3 H128768 0.451 5.314 22.095 0.5681 -1.0480 -0.6468 24715TIP3 H228769 0.441 5.338 21.946 1.0824 0.7398 -0.4111 24716TIP3 OH228770 6.577 9.883 18.801 -0.1643 -0.0886 0.3887 24716TIP3 H128771 6.594 9.976 18.815 1.2732 -0.3911 0.7834 24716TIP3 H228772 6.529 9.880 18.719 -0.6917 1.0318 0.6339 24717TIP3 OH228773 1.051 8.438 19.569 0.4498 0.6745 0.1143 24717TIP3 H128774 1.033 8.367 19.630 -0.0714 -1.9166 -2.8033 24717TIP3 H228775 1.146 8.448 19.571 0.4755 0.3451 0.9956 24718TIP3 OH228776 2.098 5.398 2.968 -0.1773 0.0088 -0.1469 24718TIP3 H128777 2.016 5.367 3.005 -0.4567 -0.0176 -0.7713 24718TIP3 H228778 2.165 5.340 3.005 -0.2191 1.0115 1.6191 24719TIP3 OH228779 3.556 9.174 18.725 -0.4993 -0.8135 0.0142 24719TIP3 H128780 3.470 9.150 18.693 -1.3181 2.3305 -0.4866 24719TIP3 H228781 3.541 9.204 18.815 0.2611 -1.1977 0.2838 24720TIP3 OH228782 8.460 0.621 22.054 -0.2011 0.3896 -0.5720 24720TIP3 H128783 8.484 0.676 21.979 -0.7995 0.0149 -1.0542 24720TIP3 H228784 8.543 0.602 22.098 0.0035 1.7178 -0.3635 24721TIP3 OH228785 3.127 2.676 1.270 0.8133 -0.6022 -0.5380 24721TIP3 H128786 3.106 2.760 1.312 1.8289 0.2023 -1.5586 24721TIP3 H228787 3.136 2.697 1.177 1.3823 -1.7860 -0.7730 24722TIP3 OH228788 6.191 4.635 20.930 0.3123 0.1791 -0.1195 24722TIP3 H128789 6.271 4.665 20.888 0.9073 -2.6314 -1.1886 24722TIP3 H228790 6.201 4.661 21.022 1.8664 0.9623 -0.4749 24723TIP3 OH228791 7.580 4.284 3.211 -0.1779 -0.0961 0.6801 24723TIP3 H128792 7.656 4.302 3.266 0.5632 -1.2377 0.0764 24723TIP3 H228793 7.604 4.206 3.161 -1.0871 0.5122 -0.7810 24724TIP3 OH228794 2.728 10.308 21.739 -0.0833 -0.2849 0.6310 24724TIP3 H128795 2.644 10.325 21.695 -0.1541 1.3239 1.3098 24724TIP3 H228796 2.760 10.395 21.763 1.7781 -0.8797 0.4195 24725TIP3 OH228797 1.749 2.149 1.842 0.1682 0.3616 0.9870 24725TIP3 H128798 1.764 2.084 1.911 0.6266 0.9080 1.4116 24725TIP3 H228799 1.761 2.100 1.761 2.3550 0.2773 1.2870 24726TIP3 OH228800 9.278 2.326 2.546 -0.0922 0.3928 -0.2896 24726TIP3 H128801 9.210 2.393 2.556 -0.7885 -0.0768 -1.6588 24726TIP3 H228802 9.232 2.243 2.552 0.6881 0.0224 0.8327 24727TIP3 OH228803 10.707 1.757 1.298 0.1426 -0.3981 -0.2728 24727TIP3 H128804 10.763 1.691 1.340 0.0672 -0.3852 -0.1504 24727TIP3 H228805 10.675 1.810 1.371 1.1853 0.5388 -0.4814 24728TIP3 OH228806 5.417 4.344 1.744 -0.3324 -0.0655 0.5445 24728TIP3 H128807 5.415 4.250 1.760 0.1288 -0.3195 -0.7923 24728TIP3 H228808 5.494 4.375 1.791 -1.5011 -0.0004 2.5620 24729TIP3 OH228809 0.282 8.878 21.778 0.4297 0.1028 0.0009 24729TIP3 H128810 0.242 8.794 21.796 0.5609 -0.0501 -0.4042 24729TIP3 H228811 0.375 8.858 21.762 1.0063 0.6308 2.3992 24730TIP3 OH228812 1.258 11.102 21.381 0.1453 0.5953 0.4676 24730TIP3 H128813 1.252 11.149 21.298 -0.0986 1.1180 0.7714 24730TIP3 H228814 1.172 11.115 21.421 -0.5584 -1.5667 -0.1898 24731TIP3 OH228815 7.691 5.072 21.601 -0.2684 -0.1149 0.3334 24731TIP3 H128816 7.784 5.061 21.618 -0.3233 -0.7439 0.2730 24731TIP3 H228817 7.686 5.129 21.525 0.0511 0.2820 0.6073 24732TIP3 OH228818 10.986 11.251 0.663 -0.1274 -0.0716 -0.3001 24732TIP3 H128819 11.044 11.187 0.705 0.2788 -0.6542 -1.6937 24732TIP3 H228820 10.898 11.220 0.682 0.0650 -0.9320 -0.7693 24733TIP3 OH228821 4.386 2.852 0.026 0.0472 -0.3056 -0.2832 24733TIP3 H128822 4.316 2.791 0.050 -0.1211 -0.1238 -0.3056 24733TIP3 H228823 4.391 2.913 0.099 -0.6848 0.4430 -0.8429 24734TIP3 OH228824 10.196 2.985 2.152 0.5075 -0.3970 -0.3255 24734TIP3 H128825 10.248 3.038 2.212 -0.5681 -0.0687 0.3505 24734TIP3 H228826 10.115 3.035 2.140 0.6619 -0.4797 -2.0253 24735TIP3 OH228827 10.536 6.943 18.707 0.4521 0.4482 -0.5992 24735TIP3 H128828 10.480 6.894 18.648 -0.0357 -1.3278 1.2347 24735TIP3 H228829 10.623 6.904 18.696 0.1334 -0.6710 0.6094 24736TIP3 OH228830 10.981 10.044 0.707 -0.0707 -0.4130 -0.0783 24736TIP3 H128831 11.016 9.965 0.666 1.5221 0.0410 0.3220 24736TIP3 H228832 11.059 10.093 0.734 -1.0253 1.2072 -0.1491 24737TIP3 OH228833 9.604 7.419 21.969 -0.2308 0.1386 -0.7649 24737TIP3 H128834 9.683 7.396 22.017 -0.5444 -0.2306 -0.4224 24737TIP3 H228835 9.543 7.450 22.035 -0.0476 1.3411 -1.1434 24738TIP3 OH228836 10.614 1.383 1.797 0.6513 0.5323 -0.2598 24738TIP3 H128837 10.648 1.340 1.875 -0.1433 0.1266 -0.1251 24738TIP3 H228838 10.561 1.456 1.831 1.0895 0.9475 -0.4536 24739TIP3 OH228839 1.381 8.492 3.274 0.1504 0.0300 -0.2561 24739TIP3 H128840 1.408 8.426 3.210 -1.2282 0.3786 -1.2660 24739TIP3 H228841 1.337 8.442 3.343 2.0525 -0.3955 0.7128 24740TIP3 OH228842 8.546 0.024 2.857 -0.2267 0.3597 -0.2728 24740TIP3 H128843 8.606 -0.018 2.918 0.1863 0.2155 -0.7668 24740TIP3 H228844 8.599 0.090 2.813 -0.7455 1.0646 0.1414 24741TIP3 OH228845 6.607 3.010 2.868 -0.0365 0.4802 0.5060 24741TIP3 H128846 6.522 3.040 2.836 -0.4753 -0.6942 0.4965 24741TIP3 H228847 6.654 2.983 2.789 -0.3902 -0.6226 0.6472 24742TIP3 OH228848 10.580 8.192 21.778 -0.1009 -0.3751 0.1000 24742TIP3 H128849 10.492 8.224 21.794 0.3560 0.6483 0.6242 24742TIP3 H228850 10.605 8.231 21.694 0.6987 1.2312 1.0458 24743TIP3 OH228851 9.561 0.138 19.723 -0.1450 -0.3080 0.1349 24743TIP3 H128852 9.496 0.207 19.741 -0.7734 -0.4315 -1.4800 24743TIP3 H228853 9.588 0.108 19.810 -0.6338 1.2427 0.8803 24744TIP3 OH228854 9.665 11.548 1.508 0.2581 0.0702 0.1176 24744TIP3 H128855 9.729 11.482 1.481 0.2946 0.3281 -0.4431 24744TIP3 H228856 9.580 11.513 1.479 -0.0565 -0.9039 2.0184 24745TIP3 OH228857 8.039 10.998 18.882 -0.6619 0.5879 -0.2352 24745TIP3 H128858 8.054 10.915 18.928 2.4712 0.3214 -1.4583 24745TIP3 H228859 8.041 10.975 18.789 -1.6612 1.7965 -0.5762 24746TIP3 OH228860 2.520 1.265 0.652 -0.0218 -0.2693 -0.6999 24746TIP3 H128861 2.465 1.296 0.581 0.4755 -0.8861 -1.3601 24746TIP3 H228862 2.525 1.170 0.641 -0.6799 -0.4977 0.6919 24747TIP3 OH228863 9.938 7.979 21.189 0.4701 0.1375 0.2682 24747TIP3 H128864 9.962 7.915 21.123 -1.0185 1.8957 -2.1116 24747TIP3 H228865 9.906 7.927 21.263 0.9302 -1.8667 -0.8866 24748TIP3 OH228866 4.232 9.215 0.343 0.5664 -0.3905 -0.3932 24748TIP3 H128867 4.170 9.237 0.412 0.3910 -0.6619 -0.4614 24748TIP3 H228868 4.287 9.146 0.380 -0.1442 -1.2186 -0.8466 24749TIP3 OH228869 3.754 2.532 20.335 0.0216 0.5121 0.7299 24749TIP3 H128870 3.782 2.473 20.405 0.3120 0.0914 0.2647 24749TIP3 H228871 3.812 2.608 20.344 2.4008 -0.9133 -1.0704 24750TIP3 OH228872 2.361 2.569 3.213 0.5045 0.1196 -0.3331 24750TIP3 H128873 2.403 2.516 3.281 0.5138 -1.2424 -1.3556 24750TIP3 H228874 2.287 2.611 3.258 0.9830 -0.1171 0.6973 24751TIP3 OH228875 8.467 3.296 19.022 0.4602 -0.1392 0.3343 24751TIP3 H128876 8.545 3.291 18.966 -1.0006 0.8671 -1.9117 24751TIP3 H228877 8.395 3.270 18.966 -1.1069 0.9359 1.7548 24752TIP3 OH228878 4.057 8.049 0.046 -0.0334 -0.0395 -0.6898 24752TIP3 H128879 4.050 8.054 -0.049 -0.2013 0.2295 -0.6659 24752TIP3 H228880 4.111 8.124 0.070 1.2779 -0.9600 -0.6950 24753TIP3 OH228881 0.358 10.893 20.427 -0.3076 0.5233 -0.4290 24753TIP3 H128882 0.332 10.811 20.469 -1.4191 0.8415 -0.4617 24753TIP3 H228883 0.454 10.891 20.426 -0.2762 0.0643 1.2289 24754TIP3 OH228884 5.201 0.013 1.032 -0.0326 -0.3296 0.0267 24754TIP3 H128885 5.149 0.078 0.985 0.3286 -0.6382 -0.8314 24754TIP3 H228886 5.246 -0.036 0.963 1.3259 -0.1253 0.7273 24755TIP3 OH228887 3.521 8.884 2.071 0.7577 -0.4958 0.4098 24755TIP3 H128888 3.452 8.922 2.124 -0.2420 -1.2286 -0.3142 24755TIP3 H228889 3.490 8.895 1.980 0.2962 -3.1198 0.1667 24756TIP3 OH228890 3.117 2.261 21.113 0.0407 -0.7583 0.5506 24756TIP3 H128891 3.166 2.233 21.036 1.8506 -0.6443 1.6109 24756TIP3 H228892 3.025 2.261 21.084 0.6876 -0.1994 -1.7576 24757TIP3 OH228893 9.219 10.840 1.972 -0.1198 -0.5375 -0.2098 24757TIP3 H128894 9.264 10.909 1.922 -1.9516 0.1311 -1.0344 24757TIP3 H228895 9.280 10.766 1.972 0.3207 -0.2490 -2.7077 24758TIP3 OH228896 5.262 5.711 2.037 0.2561 -0.4085 0.0420 24758TIP3 H128897 5.292 5.711 1.946 0.3547 -0.3747 0.0739 24758TIP3 H228898 5.214 5.629 2.047 -1.5287 0.5006 -0.6175 24759TIP3 OH228899 4.067 3.385 2.843 0.1272 0.1186 0.1410 24759TIP3 H128900 4.003 3.372 2.913 -0.1392 1.0797 0.0906 24759TIP3 H228901 4.079 3.298 2.805 -1.0356 -0.1106 0.2584 24760TIP3 OH228902 2.626 0.081 18.929 -0.1270 0.2599 -0.2871 24760TIP3 H128903 2.577 0.011 18.885 -0.6572 0.4052 0.0536 24760TIP3 H228904 2.699 0.037 18.971 -1.5251 -0.4073 1.5679 24761TIP3 OH228905 7.210 10.327 1.509 -0.2387 0.8344 -0.3280 24761TIP3 H128906 7.241 10.418 1.511 -0.5353 0.9447 1.4119 24761TIP3 H228907 7.114 10.334 1.510 -0.2996 0.5805 1.8013 24762TIP3 OH228908 0.582 1.915 3.750 -0.4420 0.3198 0.2873 24762TIP3 H128909 0.566 1.958 3.665 0.5361 -0.0189 -0.0775 24762TIP3 H228910 0.497 1.878 3.774 -0.7286 0.3983 -0.5574 24763TIP3 OH228911 9.138 1.079 21.210 0.7271 0.4416 -0.4674 24763TIP3 H128912 9.074 1.059 21.143 0.7492 0.0149 -0.3632 24763TIP3 H228913 9.217 1.105 21.161 0.7897 -0.0081 -0.6078 24764TIP3 OH228914 2.625 1.948 0.964 0.5098 0.1437 -0.0176 24764TIP3 H128915 2.654 1.858 0.980 1.9649 0.5637 -0.1382 24764TIP3 H228916 2.633 1.992 1.049 1.0905 0.4878 -0.2428 24765TIP3 OH228917 2.712 0.277 0.202 0.1241 -0.6168 0.4114 24765TIP3 H128918 2.637 0.297 0.147 -0.5483 0.3155 1.6074 24765TIP3 H228919 2.778 0.343 0.178 -0.7479 0.8352 1.7580 24766TIP3 OH228920 8.661 11.503 1.124 -0.3054 0.1174 0.3979 24766TIP3 H128921 8.736 11.459 1.084 -1.3400 -0.0681 -1.4284 24766TIP3 H228922 8.584 11.456 1.090 -1.2909 0.7563 1.6493 24767TIP3 OH228923 10.362 11.237 3.505 0.0744 -0.1958 0.4375 24767TIP3 H128924 10.324 11.150 3.496 -0.9224 0.3416 -0.8726 24767TIP3 H228925 10.356 11.276 3.417 2.2883 0.4984 0.5225 24768TIP3 OH228926 2.481 7.705 20.361 0.1887 -0.1967 -0.6828 24768TIP3 H128927 2.492 7.747 20.447 0.4972 0.9180 -1.2461 24768TIP3 H228928 2.567 7.666 20.343 -0.5822 -2.7475 0.6496 24769TIP3 OH228929 4.006 1.147 2.639 -0.6696 0.8591 0.5015 24769TIP3 H128930 3.940 1.214 2.657 -3.1387 -0.5801 -2.2617 24769TIP3 H228931 4.067 1.190 2.579 -1.8424 0.9395 -0.6953 24770TIP3 OH228932 3.388 2.983 20.916 0.0678 -0.0232 -0.0445 24770TIP3 H128933 3.320 2.963 20.981 0.4859 0.5612 0.5894 24770TIP3 H228934 3.348 2.962 20.832 -0.6411 -0.3807 0.3716 24771TIP3 OH228935 4.609 2.786 22.366 0.1290 -0.2613 -0.2560 24771TIP3 H128936 4.613 2.863 22.309 -2.0685 -0.1524 -0.3491 24771TIP3 H228937 4.536 2.804 22.426 0.9246 -1.3682 1.0977 24772TIP3 OH228938 0.254 5.491 1.716 -0.1144 -0.5355 -0.1915 24772TIP3 H128939 0.330 5.446 1.678 -0.7244 -1.3658 -0.4522 24772TIP3 H228940 0.178 5.448 1.677 -0.7438 1.3955 -1.2574 24773TIP3 OH228941 1.712 5.948 20.755 0.3962 0.2267 0.2020 24773TIP3 H128942 1.630 5.900 20.747 1.1332 -1.0453 -0.1295 24773TIP3 H228943 1.689 6.028 20.802 -1.0547 -0.0085 -0.0599 24774TIP3 OH228944 8.215 1.976 2.999 -0.0137 -0.0085 0.0630 24774TIP3 H128945 8.225 2.046 3.063 -2.0641 -0.0291 0.4857 24774TIP3 H228946 8.129 1.992 2.959 -1.4701 -3.3023 1.5436 24775TIP3 OH228947 3.005 11.469 1.791 0.6786 -0.7888 0.1552 24775TIP3 H128948 3.086 11.425 1.767 -0.0587 -1.8561 -0.4513 24775TIP3 H228949 2.940 11.435 1.730 -0.5232 -1.0116 1.4947 24776TIP3 OH228950 7.713 2.853 4.217 0.0988 0.5675 0.3591 24776TIP3 H128951 7.802 2.819 4.222 -0.2023 -0.1591 0.9693 24776TIP3 H228952 7.668 2.793 4.157 -0.0214 0.8446 0.1687 24777TIP3 OH228953 0.440 2.115 1.346 -0.4078 -0.2556 -0.3141 24777TIP3 H128954 0.458 2.187 1.407 0.9385 -2.5084 2.2055 24777TIP3 H228955 0.523 2.101 1.301 -0.3956 -0.7317 -0.1539 24778TIP3 OH228956 8.820 2.097 21.465 0.4087 -0.7366 0.0819 24778TIP3 H128957 8.888 2.148 21.421 0.0232 -0.1482 0.1533 24778TIP3 H228958 8.813 2.136 21.552 -0.2574 -0.5496 -0.0441 24779TIP3 OH228959 9.053 0.416 2.946 0.2362 -0.5923 0.1685 24779TIP3 H128960 9.033 0.391 3.036 1.0589 -1.3136 0.1699 24779TIP3 H228961 9.149 0.426 2.944 0.1867 -0.1270 -0.5133 24780TIP3 OH228962 0.378 9.897 0.154 -0.5743 0.0711 -0.2354 24780TIP3 H128963 0.346 9.820 0.106 -0.0007 0.4417 -1.2382 24780TIP3 H228964 0.470 9.879 0.169 -0.4662 0.5075 -0.3717 24781TIP3 OH228965 9.358 2.916 1.768 -0.3214 -0.0899 -0.1495 24781TIP3 H128966 9.320 2.952 1.848 0.6582 1.5237 -0.3624 24781TIP3 H228967 9.311 2.834 1.753 -0.9648 -0.0940 1.7092 24782TIP3 OH228968 8.943 0.087 18.361 0.3295 -0.5825 0.0661 24782TIP3 H128969 8.965 0.010 18.309 -2.1941 -1.3169 -0.0836 24782TIP3 H228970 8.848 0.094 18.353 0.1550 0.8677 2.3971 24783TIP3 OH228971 8.998 7.464 20.846 -0.2972 -0.5155 -0.4398 24783TIP3 H128972 8.959 7.544 20.812 0.9122 0.2402 -0.1088 24783TIP3 H228973 9.075 7.493 20.894 -1.7365 -1.5563 2.7257 24784TIP3 OH228974 1.472 9.171 1.399 0.5000 -0.1863 -0.2122 24784TIP3 H128975 1.519 9.251 1.376 2.0167 -0.7756 0.6958 24784TIP3 H228976 1.392 9.201 1.441 -0.6476 0.8687 -2.8924 24785TIP3 OH228977 1.872 1.865 21.126 0.3653 -0.5125 -0.1238 24785TIP3 H128978 1.813 1.798 21.092 -0.5495 -0.2569 0.9240 24785TIP3 H228979 1.956 1.846 21.083 -0.0888 -1.7820 -0.5147 24786TIP3 OH228980 8.108 2.812 21.497 0.3472 0.1532 -0.4135 24786TIP3 H128981 8.192 2.803 21.541 0.8003 1.6618 -0.9103 24786TIP3 H228982 8.109 2.744 21.429 0.3825 -1.0065 0.6996 24787TIP3 OH228983 4.321 10.775 0.767 0.0791 -0.1709 0.3993 24787TIP3 H128984 4.255 10.796 0.833 -0.0723 -0.6546 0.4020 24787TIP3 H228985 4.313 10.845 0.702 -0.4015 -0.1964 0.4266 24788TIP3 OH228986 0.652 1.374 2.439 -0.4305 -0.1177 -0.5035 24788TIP3 H128987 0.678 1.323 2.362 -1.9235 -2.6814 0.5671 24788TIP3 H228988 0.731 1.379 2.492 0.0289 -0.3821 -1.1479 24789TIP3 OH228989 0.715 7.433 3.467 -0.4952 0.2976 0.1275 24789TIP3 H128990 0.750 7.509 3.514 0.7508 -0.0334 -0.2398 24789TIP3 H228991 0.791 7.378 3.450 -1.0380 0.0071 -1.5563 24790TIP3 OH228992 10.249 6.916 0.358 -0.5142 0.5884 -0.2166 24790TIP3 H128993 10.235 6.947 0.448 -1.3112 1.2019 -0.5462 24790TIP3 H228994 10.248 6.820 0.366 -1.2420 0.6277 0.3419 24791TIP3 OH228995 0.717 4.778 21.342 0.5547 -0.1329 -0.2744 24791TIP3 H128996 0.775 4.791 21.268 0.1665 0.4908 -0.4722 24791TIP3 H228997 0.709 4.864 21.383 0.5987 -0.4229 0.3713 24792TIP3 OH228998 0.206 0.967 4.417 0.2244 0.2984 -0.3736 24792TIP3 H128999 0.187 1.056 4.387 -0.8437 0.0537 -0.4539 24792TIP3 H229000 0.234 0.920 4.338 -0.3145 0.2684 -0.5499 24793TIP3 OH229001 0.392 10.029 2.310 0.5522 -0.1467 -0.4825 24793TIP3 H129002 0.395 9.986 2.396 0.6975 -0.1980 -0.5137 24793TIP3 H229003 0.374 9.958 2.248 -0.6448 0.0450 -0.3778 24794TIP3 OH229004 9.372 4.181 3.688 -0.1387 0.2287 0.1994 24794TIP3 H129005 9.443 4.124 3.719 0.2836 0.4637 -0.3142 24794TIP3 H229006 9.297 4.157 3.742 0.2160 -0.3300 0.4597 24795TIP3 OH229007 9.715 2.898 2.545 0.2089 0.5962 -0.4091 24795TIP3 H129008 9.714 2.816 2.495 -1.0685 0.7120 -0.6190 24795TIP3 H229009 9.623 2.916 2.563 0.2323 3.0745 -2.1728 24796TIP3 OH229010 5.999 3.423 0.635 -0.0638 0.4050 0.2211 24796TIP3 H129011 6.025 3.356 0.571 1.2088 2.0261 -1.0632 24796TIP3 H229012 6.082 3.454 0.671 -0.6774 0.8105 1.3175 24797TIP3 OH229013 0.157 0.977 4.686 0.2268 -0.3183 -0.2124 24797TIP3 H129014 0.249 0.981 4.710 -0.1378 -1.0287 1.4865 24797TIP3 H229015 0.156 0.939 4.598 1.6389 2.1512 -1.3940 24798TIP3 OH229016 9.197 3.448 0.255 0.0314 -0.1292 0.4172 24798TIP3 H129017 9.276 3.502 0.269 0.5641 -0.8109 0.0966 24798TIP3 H229018 9.130 3.491 0.308 1.2041 -0.8511 2.6544 24799TIP3 OH229019 11.282 0.385 3.535 0.5023 0.4412 0.0395 24799TIP3 H129020 11.236 0.444 3.594 0.1606 -1.6727 2.0091 24799TIP3 H229021 11.355 0.437 3.501 -0.8200 2.5087 0.2388 24800TIP3 OH229022 8.815 11.466 0.329 -0.1273 0.4156 0.1841 24800TIP3 H129023 8.758 11.407 0.280 -0.9698 0.9597 0.4814 24800TIP3 H229024 8.876 11.408 0.375 1.0706 -0.0869 -1.9136 24801TIP3 OH229025 10.682 10.288 4.089 0.1093 -0.2633 0.2453 24801TIP3 H129026 10.647 10.358 4.144 0.1239 0.9542 -1.2353 24801TIP3 H229027 10.776 10.288 4.106 0.1286 0.1792 0.1411 24802TIP3 OH229028 3.633 0.509 1.174 -0.6599 0.1560 0.5261 24802TIP3 H129029 3.712 0.460 1.153 1.2885 3.9082 -1.8700 24802TIP3 H229030 3.646 0.540 1.263 0.2148 0.1164 0.4137 24803TIP3 OH229031 1.980 7.498 1.557 0.8177 0.4275 -0.3186 24803TIP3 H129032 2.001 7.496 1.463 -0.5876 2.6503 -0.7477 24803TIP3 H229033 2.003 7.586 1.585 -1.9114 0.9598 0.5656 24804TIP3 OH229034 0.795 10.153 -0.032 0.0768 -0.2255 -0.2085 24804TIP3 H129035 0.818 10.114 0.053 -0.7156 0.4708 0.3411 24804TIP3 H229036 0.711 10.197 -0.016 0.9844 1.8090 -0.7582 24805TIP3 OH229037 5.181 4.368 21.210 -0.4376 0.1196 0.9434 24805TIP3 H129038 5.205 4.445 21.159 0.8657 -1.5422 -1.0777 24805TIP3 H229039 5.098 4.339 21.173 0.0216 -0.5165 0.3795 24806TIP3 OH229040 7.447 11.507 19.005 -0.4750 0.3211 -0.0006 24806TIP3 H129041 7.488 11.462 19.079 -0.0352 0.1998 -0.3139 24806TIP3 H229042 7.516 11.561 18.968 -0.3124 -0.6178 -1.1246 24807TIP3 OH229043 11.162 7.865 19.593 0.0184 0.5776 0.1593 24807TIP3 H129044 11.245 7.847 19.550 -0.2634 0.0797 -0.1812 24807TIP3 H229045 11.103 7.797 19.561 -0.9906 1.9191 -0.9306 24808TIP3 OH229046 5.498 4.048 1.269 0.3104 1.1723 0.2357 24808TIP3 H129047 5.562 4.116 1.290 0.0801 1.3560 0.3470 24808TIP3 H229048 5.420 4.072 1.318 -0.6634 2.3138 -1.7492 24809TIP3 OH229049 3.893 4.809 21.523 0.4399 -0.2017 0.1484 24809TIP3 H129050 3.903 4.835 21.614 -0.7811 -0.9426 0.5197 24809TIP3 H229051 3.898 4.713 21.525 -1.0329 -0.3213 -0.3342 24810TIP3 OH229052 0.165 0.639 1.313 0.1591 -0.2605 0.0719 24810TIP3 H129053 0.203 0.642 1.225 -0.0376 1.5214 0.0072 24810TIP3 H229054 0.105 0.564 1.310 1.1968 -1.0826 -0.8508 24811TIP3 OH229055 3.650 0.879 1.705 -0.3771 -0.1203 -0.1107 24811TIP3 H129056 3.645 0.875 1.610 1.8714 0.1956 -0.2944 24811TIP3 H229057 3.726 0.826 1.728 0.4128 1.5308 1.3144 24812TIP3 OH229058 1.343 1.789 19.995 -0.0058 0.4285 0.2506 24812TIP3 H129059 1.279 1.819 19.930 0.8479 1.0815 -0.3128 24812TIP3 H229060 1.291 1.772 20.073 -0.6488 3.0002 0.4855 24813TIP3 OH229061 1.638 1.732 4.139 -0.7168 0.2207 0.9395 24813TIP3 H129062 1.620 1.652 4.088 -0.9649 1.3777 -0.8908 24813TIP3 H229063 1.553 1.759 4.173 -0.8524 0.4189 0.4467 24814TIP3 OH229064 7.462 1.033 2.103 0.2415 -0.1950 0.0917 24814TIP3 H129065 7.456 0.997 2.192 0.7870 -0.4209 0.0440 24814TIP3 H229066 7.538 0.989 2.065 0.1787 0.1097 -0.3928 24815TIP3 OH229067 9.160 9.693 21.855 0.1300 0.1722 0.1357 24815TIP3 H129068 9.202 9.777 21.870 2.7151 -1.2048 1.1694 24815TIP3 H229069 9.198 9.661 21.774 -0.1322 -0.3971 0.2315 24816TIP3 OH229070 0.787 1.432 0.984 0.2506 -0.7233 0.5343 24816TIP3 H129071 0.773 1.358 0.925 1.8156 -1.2189 0.7461 24816TIP3 H229072 0.816 1.392 1.066 -0.4836 0.0437 1.1744 24817TIP3 OH229073 0.322 4.497 1.993 0.0429 0.4957 -0.8548 24817TIP3 H129074 0.286 4.413 2.022 0.9692 -0.3407 -2.0615 24817TIP3 H229075 0.393 4.515 2.054 -1.4365 1.4867 0.6971 24818TIP3 OH229076 0.023 6.700 2.353 0.3480 0.2910 -0.2715 24818TIP3 H129077 -0.024 6.691 2.436 1.2102 0.1438 0.2091 24818TIP3 H229078 0.026 6.611 2.317 -0.9256 0.5020 -0.9882 24819TIP3 OH229079 9.652 5.754 19.448 -0.0585 0.1753 0.1490 24819TIP3 H129080 9.686 5.811 19.516 2.5210 -2.3663 1.1961 24819TIP3 H229081 9.593 5.694 19.493 0.1468 -0.2996 -0.2001 24820TIP3 OH229082 8.725 7.226 1.879 0.4158 -0.3463 0.1349 24820TIP3 H129083 8.702 7.176 1.800 -1.1549 0.5608 -0.0371 24820TIP3 H229084 8.817 7.249 1.868 1.1257 -2.9318 0.0953 24821TIP3 OH229085 3.141 3.062 3.839 0.1838 0.1184 -0.4429 24821TIP3 H129086 3.172 3.017 3.760 2.9129 2.0790 -0.6155 24821TIP3 H229087 3.199 3.031 3.909 0.2798 1.2273 -0.0099 24822TIP3 OH229088 9.664 0.086 19.332 -0.1099 -0.1792 -0.0993 24822TIP3 H129089 9.636 0.031 19.259 0.1431 -0.2760 -0.1265 24822TIP3 H229090 9.633 0.039 19.410 1.0859 -0.9555 -0.0672 24823TIP3 OH229091 1.299 1.179 2.606 0.0509 0.3018 -0.7487 24823TIP3 H129092 1.305 1.105 2.666 -1.0596 0.2742 -0.6557 24823TIP3 H229093 1.276 1.140 2.521 -0.7122 0.5374 -0.6612 24824TIP3 OH229094 11.036 2.207 1.112 0.1531 0.0963 -0.3998 24824TIP3 H129095 11.016 2.295 1.145 1.8554 1.3825 -2.4826 24824TIP3 H229096 11.131 2.207 1.100 0.3959 -2.5743 0.8291 24825TIP3 OH229097 6.925 2.153 2.012 -0.1742 0.4970 0.0390 24825TIP3 H129098 6.944 2.243 1.984 1.3841 0.4602 0.8730 24825TIP3 H229099 6.862 2.162 2.083 0.6273 0.9974 0.6930 24826TIP3 OH229100 10.638 7.650 2.871 0.0887 -0.2318 0.7910 24826TIP3 H129101 10.648 7.725 2.930 0.1654 0.6292 -0.2819 24826TIP3 H229102 10.663 7.684 2.785 0.2977 -1.5435 0.3078 24827TIP3 OH229103 8.335 1.849 0.844 -0.3904 -0.6099 -0.1871 24827TIP3 H129104 8.266 1.845 0.779 -1.4698 -1.0013 0.9357 24827TIP3 H229105 8.416 1.859 0.794 -1.2237 -0.5105 -1.5403 24828TIP3 OH229106 2.427 3.343 20.516 -0.3736 0.6786 0.7759 24828TIP3 H129107 2.401 3.370 20.427 0.8279 -0.3688 0.0690 24828TIP3 H229108 2.450 3.424 20.560 1.4447 1.0401 -0.7110 24829TIP3 OH229109 0.316 6.798 21.161 -0.4675 -0.4801 -0.0183 24829TIP3 H129110 0.359 6.883 21.173 -1.1562 0.1386 -1.5733 24829TIP3 H229111 0.345 6.769 21.075 -1.7394 -0.8927 -0.3331 24830TIP3 OH229112 1.885 5.352 22.195 0.2294 0.7751 0.1143 24830TIP3 H129113 1.953 5.286 22.208 1.2313 1.3652 -1.7526 24830TIP3 H229114 1.929 5.423 22.149 -1.8336 0.7628 -2.0575 24831TIP3 OH229115 10.776 5.220 20.877 -0.1079 -0.2121 0.0639 24831TIP3 H129116 10.773 5.200 20.784 0.8645 0.5166 -0.1467 24831TIP3 H229117 10.685 5.214 20.906 -0.6661 1.1250 -1.2840 24832TIP3 OH229118 5.679 5.847 18.779 0.0449 0.2503 0.2280 24832TIP3 H129119 5.626 5.799 18.843 -1.8971 1.1260 -0.6641 24832TIP3 H229120 5.651 5.814 18.694 0.2407 1.3984 -0.3052 24833TIP3 OH229121 3.242 2.448 0.922 0.3923 0.5185 0.1015 24833TIP3 H129122 3.229 2.435 0.828 0.3468 -0.5877 0.2481 24833TIP3 H229123 3.212 2.366 0.961 1.0351 0.7197 1.0265 24834TIP3 OH229124 10.953 6.911 20.800 -0.0450 -0.3813 -0.6455 24834TIP3 H129125 10.966 6.855 20.723 1.0379 0.1719 -0.8872 24834TIP3 H229126 10.865 6.890 20.830 0.2733 -2.1414 -0.7948 24835TIP3 OH229127 9.790 5.064 20.092 0.2718 -0.3619 -0.3525 24835TIP3 H129128 9.881 5.065 20.063 0.3381 0.1154 -0.1364 24835TIP3 H229129 9.739 5.083 20.013 0.3474 -0.7624 -0.5018 24836TIP3 OH229130 8.614 4.529 2.515 0.7585 0.3617 -0.1183 24836TIP3 H129131 8.663 4.466 2.569 -0.5396 -0.3264 0.3032 24836TIP3 H229132 8.644 4.615 2.546 2.3422 -0.0288 -0.4991 24837TIP3 OH229133 0.888 10.844 3.802 -0.5238 -0.3203 0.1800 24837TIP3 H129134 0.903 10.920 3.858 0.0485 0.2795 -0.7749 24837TIP3 H229135 0.883 10.770 3.863 -0.0003 0.3313 1.0293 24838TIP3 OH229136 6.314 3.096 0.091 -0.7220 0.7894 -0.1507 24838TIP3 H129137 6.383 3.031 0.105 -1.8478 -0.2496 0.9729 24838TIP3 H229138 6.309 3.106 -0.004 1.4344 1.4552 -0.2287 24839TIP3 OH229139 9.317 9.505 1.520 0.2602 -0.0224 -0.4881 24839TIP3 H129140 9.372 9.566 1.469 1.5318 0.9677 1.9245 24839TIP3 H229141 9.379 9.453 1.570 -0.9452 -1.3096 -0.2920 24840TIP3 OH229142 4.377 2.176 3.759 -0.1273 -0.1394 -0.3952 24840TIP3 H129143 4.471 2.190 3.765 -0.2092 0.3459 -0.1779 24840TIP3 H229144 4.368 2.097 3.705 0.4295 -0.8056 0.4562 24841TIP3 OH229145 4.995 8.549 19.536 0.4078 0.3330 0.2704 24841TIP3 H129146 5.003 8.462 19.574 0.0748 0.1415 -0.0892 24841TIP3 H229147 5.086 8.579 19.526 0.5605 -0.3053 -0.3477 24842TIP3 OH229148 2.484 10.950 2.456 -0.0009 -0.1084 0.2783 24842TIP3 H129149 2.499 11.038 2.493 0.1248 0.2466 -0.5903 24842TIP3 H229150 2.513 10.890 2.525 0.8695 0.5431 0.5011 24843TIP3 OH229151 8.425 2.616 0.585 -0.1930 -0.3729 -0.0521 24843TIP3 H129152 8.383 2.699 0.609 -1.0626 -0.8008 -0.0531 24843TIP3 H229153 8.518 2.637 0.580 -0.3872 0.5746 0.0781 24844TIP3 OH229154 8.251 7.516 0.927 -0.3134 0.0977 -0.1050 24844TIP3 H129155 8.177 7.456 0.931 -0.1252 -0.2844 -1.6971 24844TIP3 H229156 8.300 7.489 0.849 1.2356 0.6537 0.6328 24845TIP3 OH229157 11.158 2.203 3.200 -0.0265 0.2722 0.5815 24845TIP3 H129158 11.194 2.287 3.170 -0.9847 0.6717 0.5172 24845TIP3 H229159 11.090 2.228 3.262 1.1169 -0.5134 2.2362 24846TIP3 OH229160 3.277 4.423 21.520 -0.3681 0.7138 0.0956 24846TIP3 H129161 3.195 4.444 21.474 -1.0138 1.3310 1.4384 24846TIP3 H229162 3.317 4.509 21.537 1.5597 0.3562 -2.1790 24847TIP3 OH229163 11.591 6.490 21.795 0.3534 0.6483 -0.2953 24847TIP3 H129164 11.504 6.478 21.757 0.8855 1.3929 -1.8653 24847TIP3 H229165 11.585 6.572 21.844 0.1332 0.6258 -0.2852 24848TIP3 OH229166 11.580 10.478 21.458 0.3316 0.4272 0.9996 24848TIP3 H129167 11.526 10.449 21.532 0.8103 2.0765 2.0536 24848TIP3 H229168 11.556 10.570 21.446 1.1826 0.5206 -0.0690 24849TIP3 OH229169 3.969 0.695 0.828 0.5008 -0.2812 -0.3960 24849TIP3 H129170 3.925 0.727 0.749 -0.2166 2.0308 0.8531 24849TIP3 H229171 3.940 0.604 0.837 -1.3652 0.1671 -1.4495 24850TIP3 OH229172 11.202 11.191 21.659 0.1119 -0.3407 -0.1083 24850TIP3 H129173 11.143 11.247 21.709 -0.3744 -0.4300 -0.5716 24850TIP3 H229174 11.156 11.176 21.576 -0.8464 -3.3231 0.8350 24851TIP3 OH229175 7.368 6.975 1.753 0.0782 0.6837 0.6158 24851TIP3 H129176 7.351 7.068 1.739 0.4519 0.7616 0.6546 24851TIP3 H229177 7.386 6.940 1.666 -0.9640 0.4511 0.4791 24852TIP3 OH229178 3.928 10.664 20.248 -0.0135 0.2595 -0.4812 24852TIP3 H129179 3.834 10.666 20.233 -0.2217 -1.3099 0.4354 24852TIP3 H229180 3.939 10.705 20.334 -0.0154 -0.7211 -0.0029 24853TIP3 OH229181 2.762 0.266 20.762 0.5589 -0.0342 -0.3989 24853TIP3 H129182 2.668 0.246 20.771 0.2656 0.7545 -1.5292 24853TIP3 H229183 2.783 0.316 20.840 -0.8958 3.0413 -1.8119 24854TIP3 OH229184 6.853 1.464 1.704 -0.5030 0.6149 -0.1068 24854TIP3 H129185 6.870 1.553 1.673 -1.4117 1.1055 0.7533 24854TIP3 H229186 6.911 1.409 1.651 1.6223 1.9022 0.7567 24855TIP3 OH229187 11.599 2.265 0.907 -0.2191 -0.1891 0.3783 24855TIP3 H129188 11.553 2.188 0.872 -0.8633 -0.1542 1.1221 24855TIP3 H229189 11.532 2.314 0.954 -0.0005 1.2921 -0.7968 24856TIP3 OH229190 1.541 10.335 3.662 -0.4805 -0.2880 -0.2319 24856TIP3 H129191 1.469 10.360 3.605 -1.7422 0.9923 1.7771 24856TIP3 H229192 1.500 10.325 3.748 1.5353 -0.7970 0.7167 24857TIP3 OH229193 1.053 6.931 0.501 -0.2331 -0.5113 0.1077 24857TIP3 H129194 0.969 6.956 0.464 1.0802 1.0370 -2.0671 24857TIP3 H229195 1.089 7.013 0.535 1.2782 -0.6835 -0.9593 24858TIP3 OH229196 8.605 5.898 21.802 -0.0320 0.3893 -0.6752 24858TIP3 H129197 8.632 5.806 21.800 0.6405 0.4652 1.8550 24858TIP3 H229198 8.521 5.899 21.756 -0.6729 -1.7321 0.3346 24859TIP3 OH229199 8.947 2.152 2.079 0.2445 0.7239 -0.0558 24859TIP3 H129200 8.860 2.122 2.105 0.1946 0.6126 -0.3525 24859TIP3 H229201 8.952 2.242 2.112 -0.0466 0.7883 -0.1846 24860TIP3 OH229202 0.603 1.557 22.057 0.2332 0.0294 0.2294 24860TIP3 H129203 0.691 1.545 22.020 0.7748 1.2235 1.0844 24860TIP3 H229204 0.569 1.635 22.014 -0.4550 -0.4537 -0.1334 24861TIP3 OH229205 0.309 9.060 1.186 0.7838 0.6658 -0.6338 24861TIP3 H129206 0.345 9.097 1.267 0.9397 1.9906 -1.2829 24861TIP3 H229207 0.218 9.088 1.185 0.6131 0.1103 -0.6061 24862TIP3 OH229208 0.028 5.272 3.087 -0.3895 -0.4833 -0.3130 24862TIP3 H129209 0.014 5.348 3.144 -0.5123 0.5849 -1.6963 24862TIP3 H229210 0.090 5.217 3.135 -0.4715 0.3793 0.8350 24863TIP3 OH229211 11.409 1.944 2.331 -1.0132 0.2363 0.0590 24863TIP3 H129212 11.499 1.956 2.362 -0.5340 0.1836 -1.2408 24863TIP3 H229213 11.390 1.852 2.348 -0.8525 0.2698 0.4260 24864TIP3 OH229214 2.981 5.542 3.896 0.0466 -0.5188 -0.0319 24864TIP3 H129215 2.906 5.600 3.910 0.9109 1.1743 -1.9522 24864TIP3 H229216 2.975 5.478 3.968 -2.5738 0.1978 0.5104 24865TIP3 OH229217 3.650 5.308 20.821 0.4757 -0.2174 -0.5222 24865TIP3 H129218 3.591 5.234 20.806 -0.1722 0.2173 -0.1488 24865TIP3 H229219 3.731 5.267 20.851 -0.5343 -0.6986 1.7700 24866TIP3 OH229220 11.528 6.581 0.048 0.5678 -0.0618 0.5176 24866TIP3 H129221 11.498 6.605 0.136 0.4722 2.2231 -0.0784 24866TIP3 H229222 11.449 6.553 0.003 0.2289 0.8139 0.5455 24867TIP3 OH229223 1.754 9.581 19.788 -0.7735 -0.2691 -0.1517 24867TIP3 H129224 1.740 9.491 19.816 -0.5066 -0.2017 0.2171 24867TIP3 H229225 1.668 9.611 19.758 -0.6134 -1.0130 -1.3996 24868TIP3 OH229226 8.477 0.415 2.024 0.8174 -0.2294 -0.0435 24868TIP3 H129227 8.426 0.374 1.954 -0.4345 0.0190 0.7013 24868TIP3 H229228 8.518 0.491 1.983 0.7308 -0.5277 -0.6964 24869TIP3 OH229229 3.431 10.861 1.928 -0.0527 0.0666 0.4703 24869TIP3 H129230 3.487 10.797 1.971 -2.0738 -0.9133 1.8280 24869TIP3 H229231 3.371 10.809 1.875 -0.0231 1.0321 -0.5401 24870TIP3 OH229232 9.851 4.875 2.564 -0.3703 -0.6803 -0.3803 24870TIP3 H129233 9.815 4.844 2.481 0.1304 -0.0163 -0.8510 24870TIP3 H229234 9.782 4.929 2.601 -1.2439 -2.2860 0.4349 24871TIP3 OH229235 6.432 5.514 22.503 0.0296 -0.0502 -0.1520 24871TIP3 H129236 6.446 5.477 22.590 0.3328 0.4139 0.0018 24871TIP3 H229237 6.474 5.452 22.444 0.3138 -0.0858 0.0835 24872TIP3 OH229238 1.053 3.557 21.766 0.7378 -0.0976 -0.4985 24872TIP3 H129239 1.129 3.613 21.784 -0.7266 1.9944 -0.4415 24872TIP3 H229240 1.028 3.579 21.676 -0.6090 0.3016 -0.0476 24873TIP3 OH229241 8.120 0.611 0.296 0.5134 -0.1776 0.6683 24873TIP3 H129242 8.097 0.518 0.295 -0.7968 0.1032 -1.5084 24873TIP3 H229243 8.157 0.625 0.383 0.2898 -2.6120 1.2423 24874TIP3 OH229244 3.094 8.820 0.742 -0.0051 -0.0162 -0.0787 24874TIP3 H129245 3.013 8.780 0.773 -0.6310 0.3846 -1.1552 24874TIP3 H229246 3.085 8.823 0.647 0.5436 1.5662 -0.1109 24875TIP3 OH229247 6.329 3.018 1.138 -0.7745 -0.1280 -0.5200 24875TIP3 H129248 6.355 3.107 1.163 -0.0043 -1.3416 3.7918 24875TIP3 H229249 6.399 2.962 1.170 -1.4580 -2.4039 -2.7010 24876TIP3 OH229250 0.089 11.194 1.387 0.2219 0.2921 0.0402 24876TIP3 H129251 -0.006 11.201 1.398 0.0410 -0.0664 -1.2031 24876TIP3 H229252 0.124 11.215 1.474 -1.0316 -0.6893 0.8171 24877TIP3 OH229253 8.343 4.640 3.724 0.1059 0.2414 -0.0008 24877TIP3 H129254 8.391 4.610 3.648 0.2800 0.1933 0.1277 24877TIP3 H229255 8.390 4.718 3.753 -1.0869 1.4145 -1.1010 24878TIP3 OH229256 2.050 4.550 20.466 0.0183 0.4261 -0.4233 24878TIP3 H129257 2.122 4.551 20.529 -1.1169 0.3603 0.9202 24878TIP3 H229258 1.990 4.617 20.497 -1.9274 -1.5056 0.2521 24879TIP3 OH229259 10.579 7.539 19.481 -0.2794 -0.3941 0.1660 24879TIP3 H129260 10.508 7.598 19.505 -0.8373 -0.4482 -1.2506 24879TIP3 H229261 10.536 7.457 19.457 0.2548 -0.4507 -0.6534 24880TIP3 OH229262 0.999 11.319 19.298 -0.1800 0.3554 -0.6741 24880TIP3 H129263 1.028 11.249 19.239 -0.6748 -2.1123 1.7846 24880TIP3 H229264 1.070 11.327 19.362 -0.8538 0.9100 0.0185 24881TIP3 OH229265 11.304 2.179 1.028 -0.0666 0.7491 -0.2965 24881TIP3 H129266 11.329 2.226 1.108 0.6152 -0.9273 0.5411 24881TIP3 H229267 11.359 2.100 1.029 -2.7609 -1.2737 -0.3490 24882TIP3 OH229268 4.366 4.900 21.184 -0.0158 0.3249 0.2982 24882TIP3 H129269 4.349 4.850 21.264 -0.9867 1.4927 0.8716 24882TIP3 H229270 4.458 4.923 21.189 0.3499 -1.0426 0.2171 24883TIP3 OH229271 8.778 10.748 1.403 -0.2542 0.7189 0.2964 24883TIP3 H129272 8.800 10.713 1.317 -0.6631 0.8764 0.1244 24883TIP3 H229273 8.722 10.681 1.443 -2.3150 1.7827 -0.6324 24884TIP3 OH229274 5.563 9.768 1.282 0.1054 0.0063 -0.1380 24884TIP3 H129275 5.571 9.830 1.210 -1.2672 1.8016 1.1634 24884TIP3 H229276 5.508 9.813 1.347 0.7945 -1.7514 1.7858 24885TIP3 OH229277 11.090 9.161 2.973 -0.0295 0.5140 -0.7231 24885TIP3 H129278 11.031 9.110 3.029 0.6913 -1.8788 -2.0358 24885TIP3 H229279 11.031 9.202 2.909 -0.4672 -0.5520 -1.0376 24886TIP3 OH229280 8.165 1.832 18.699 0.1277 -0.3904 0.2381 24886TIP3 H129281 8.227 1.803 18.632 1.6864 0.1288 1.3814 24886TIP3 H229282 8.079 1.807 18.666 0.9094 -0.7406 -1.6218 24887TIP3 OH229283 6.942 0.895 20.870 0.2089 0.3835 -0.0839 24887TIP3 H129284 7.024 0.899 20.919 -0.1181 0.8195 0.4343 24887TIP3 H229285 6.960 0.945 20.790 0.3063 0.8863 0.2437 24888TIP3 OH229286 0.502 3.677 1.450 -0.0028 0.1120 0.3041 24888TIP3 H129287 0.499 3.735 1.526 -0.7572 0.6536 -0.1174 24888TIP3 H229288 0.476 3.733 1.377 -0.6266 -0.7275 -0.1355 24889TIP3 OH229289 10.214 3.688 21.735 0.7514 -0.3813 0.4368 24889TIP3 H129290 10.163 3.714 21.658 2.2018 2.5713 0.3406 24889TIP3 H229291 10.152 3.695 21.808 -0.3194 -2.0592 -0.2604 24890TIP3 OH229292 8.629 0.218 21.048 -0.3421 0.6330 -0.0830 24890TIP3 H129293 8.540 0.212 21.084 -0.0945 1.5082 0.7027 24890TIP3 H229294 8.685 0.183 21.117 0.0323 1.2261 -0.0817 24891TIP3 OH229295 7.104 4.556 2.262 0.0446 -0.3038 -0.4488 24891TIP3 H129296 7.020 4.510 2.270 -0.9143 1.4414 0.1401 24891TIP3 H229297 7.080 4.646 2.241 1.8406 0.0020 -1.3543 24892TIP3 OH229298 10.225 3.776 1.674 -0.3009 -0.2005 -0.0840 24892TIP3 H129299 10.273 3.825 1.741 2.5561 -1.7918 -0.8128 24892TIP3 H229300 10.171 3.715 1.724 -1.6927 1.6065 0.7650 24893TIP3 OH229301 10.782 5.982 19.545 -0.1801 -0.1233 0.0932 24893TIP3 H129302 10.690 5.998 19.567 0.0624 0.5996 0.5843 24893TIP3 H229303 10.814 5.928 19.617 -0.4508 -1.1521 -0.5344 24894TIP3 OH229304 8.768 11.046 19.765 0.0496 0.6262 0.1109 24894TIP3 H129305 8.850 11.001 19.745 -0.0530 -0.3963 1.7830 24894TIP3 H229306 8.710 10.977 19.797 0.5070 2.0115 4.7238 24895TIP3 OH229307 2.165 5.622 2.273 0.1827 -0.1564 -0.3396 24895TIP3 H129308 2.077 5.610 2.310 0.4770 -0.9587 0.1399 24895TIP3 H229309 2.216 5.661 2.344 0.4983 -0.7748 -0.2170 24896TIP3 OH229310 11.263 2.731 0.341 -0.1455 0.0069 -0.1177 24896TIP3 H129311 11.321 2.715 0.267 -0.9747 0.5295 -0.8946 24896TIP3 H229312 11.224 2.817 0.323 0.1222 0.4534 1.2500 24897TIP3 OH229313 5.706 0.567 20.468 -0.4269 -0.1159 0.7451 24897TIP3 H129314 5.628 0.609 20.432 -0.5465 -0.2418 0.8559 24897TIP3 H229315 5.681 0.475 20.479 0.3671 -0.5977 -1.0817 24898TIP3 OH229316 3.775 4.929 1.363 1.1279 -0.3613 -0.1614 24898TIP3 H129317 3.693 4.882 1.376 1.3546 -0.6925 0.0942 24898TIP3 H229318 3.769 4.966 1.275 -0.1131 1.2640 0.5528 24899TIP3 OH229319 4.403 2.536 1.545 -0.6222 0.2578 -0.7923 24899TIP3 H129320 4.461 2.580 1.482 1.5380 -2.0140 -0.5182 24899TIP3 H229321 4.402 2.594 1.621 1.1946 0.4393 -0.8763 24900TIP3 OH229322 7.633 11.109 2.671 0.1107 -0.8506 -0.4627 24900TIP3 H129323 7.593 11.195 2.685 0.1818 -0.7588 -0.8092 24900TIP3 H229324 7.679 11.091 2.753 -0.0096 -0.6160 -0.3402 24901TIP3 OH229325 7.006 2.390 1.541 0.0669 0.5415 0.5112 24901TIP3 H129326 7.097 2.398 1.569 -0.1735 -0.3322 1.6240 24901TIP3 H229327 6.955 2.430 1.612 -0.4262 0.8497 -0.0110 24902TIP3 OH229328 8.816 3.445 0.082 0.0881 0.1607 -0.3549 24902TIP3 H129329 8.817 3.378 0.014 -0.7964 -0.0629 -0.1544 24902TIP3 H229330 8.725 3.471 0.089 -0.0647 -0.7110 1.5958 24903TIP3 OH229331 10.787 6.360 1.498 0.1505 -0.1078 -0.0976 24903TIP3 H129332 10.721 6.342 1.565 0.1554 0.5697 0.0965 24903TIP3 H229333 10.862 6.396 1.547 -0.2429 1.4269 -0.5467 24904TIP3 OH229334 1.168 5.310 2.667 0.0405 0.2612 -0.5230 24904TIP3 H129335 1.239 5.245 2.665 0.0096 0.2364 -1.2082 24904TIP3 H229336 1.110 5.284 2.595 -1.3480 -0.4627 0.7952 24905TIP3 OH229337 7.631 10.429 20.808 0.0101 0.2130 -0.0892 24905TIP3 H129338 7.636 10.428 20.904 -0.4703 1.1696 -0.0466 24905TIP3 H229339 7.563 10.364 20.787 -0.9697 1.0837 0.3084 24906TIP3 OH229340 4.324 6.826 0.172 0.0587 0.1669 -0.3613 24906TIP3 H129341 4.412 6.860 0.158 -0.4707 0.9728 -2.0607 24906TIP3 H229342 4.285 6.885 0.236 1.1329 -0.9770 1.4399 24907TIP3 OH229343 6.404 1.843 1.800 0.7783 0.6959 -0.1833 24907TIP3 H129344 6.444 1.761 1.770 -0.6746 -0.0842 -0.1000 24907TIP3 H229345 6.452 1.866 1.879 0.2603 -0.8933 0.6319 24908TIP3 OH229346 9.548 2.584 1.441 0.0110 0.2661 -0.5258 24908TIP3 H129347 9.619 2.593 1.378 2.0717 0.2864 1.6758 24908TIP3 H229348 9.581 2.624 1.521 -2.2299 -0.3458 0.8089 24909TIP3 OH229349 11.286 7.593 21.337 0.5628 -0.2064 0.1528 24909TIP3 H129350 11.272 7.504 21.306 -0.4522 -0.1179 0.3301 24909TIP3 H229351 11.238 7.598 21.420 0.3459 0.5983 -0.0114 24910TIP3 OH229352 0.104 5.060 3.275 -0.0199 0.3455 0.3794 24910TIP3 H129353 0.099 5.131 3.339 1.0038 -0.9893 2.0176 24910TIP3 H229354 0.025 5.009 3.289 1.9986 -2.3337 3.6902 24911TIP3 OH229355 8.325 7.443 0.633 -0.1881 0.1273 -0.2100 24911TIP3 H129356 8.261 7.492 0.582 0.0507 1.5170 0.7652 24911TIP3 H229357 8.384 7.510 0.668 2.2574 -1.1260 -1.6161 24912TIP3 OH229358 10.751 9.290 21.280 0.6276 -0.5063 0.5628 24912TIP3 H129359 10.778 9.201 21.255 -0.6812 -0.1144 -2.7296 24912TIP3 H229360 10.657 9.291 21.265 0.9919 2.2455 -2.6747 24913TIP3 OH229361 1.538 10.052 2.374 0.3380 0.3214 0.4973 24913TIP3 H129362 1.583 10.092 2.449 -1.6638 0.7116 1.5492 24913TIP3 H229363 1.545 9.958 2.389 -0.6441 0.3983 1.5828 24914TIP3 OH229364 2.977 6.755 1.676 -0.0569 -0.4374 0.5617 24914TIP3 H129365 2.996 6.693 1.605 1.2858 -0.4017 0.8709 24914TIP3 H229366 2.914 6.816 1.638 0.8102 -0.2840 -0.6931 24915TIP3 OH229367 8.395 8.694 1.870 -0.1672 -0.3529 0.4439 24915TIP3 H129368 8.441 8.765 1.914 0.5416 -0.6760 0.2400 24915TIP3 H229369 8.337 8.737 1.807 0.5556 0.0327 0.0325 24916TIP3 OH229370 3.645 1.274 0.296 0.0186 -0.2797 -0.1530 24916TIP3 H129371 3.586 1.203 0.272 -1.9585 0.6181 1.7191 24916TIP3 H229372 3.686 1.244 0.377 0.2741 0.1153 -0.1360 24917TIP3 OH229373 5.149 7.612 2.810 0.1075 0.0933 -0.1272 24917TIP3 H129374 5.242 7.615 2.787 1.4173 -3.3777 3.5506 24917TIP3 H229375 5.113 7.546 2.750 0.8902 -0.9404 0.4888 24918TIP3 OH229376 6.047 11.552 21.172 0.4084 -0.3386 -0.6596 24918TIP3 H129377 6.055 11.459 21.195 -0.2605 -0.7028 -1.8230 24918TIP3 H229378 5.986 11.553 21.098 0.2969 1.0477 -0.5638 24919TIP3 OH229379 10.130 5.101 19.530 -0.2613 -0.1997 0.2005 24919TIP3 H129380 10.218 5.126 19.558 -0.6343 0.9464 0.3861 24919TIP3 H229381 10.130 5.118 19.436 0.0384 -1.1938 0.0128 24920TIP3 OH229382 1.826 1.609 21.923 -0.0117 0.1476 0.7470 24920TIP3 H129383 1.841 1.701 21.902 -0.0888 -0.2178 -1.0154 24920TIP3 H229384 1.914 1.570 21.922 -0.1068 -0.0502 0.2454 24921TIP3 OH229385 6.154 7.326 21.221 -0.8772 -0.0190 -0.6771 24921TIP3 H129386 6.189 7.257 21.163 -0.2277 -0.0766 -0.2263 24921TIP3 H229387 6.089 7.281 21.274 0.7253 -0.7185 0.7928 24922TIP3 OH229388 6.161 11.204 20.898 -0.3062 0.1116 0.3690 24922TIP3 H129389 6.232 11.265 20.875 0.0470 0.6044 2.5054 24922TIP3 H229390 6.081 11.256 20.888 -0.2703 -0.0418 -0.7867 24923TIP3 OH229391 11.295 4.180 21.182 -0.8255 1.0014 0.6295 24923TIP3 H129392 11.356 4.253 21.193 -0.3373 0.6717 0.1967 24923TIP3 H229393 11.306 4.127 21.261 -0.3045 0.7722 0.4074 24924TIP3 OH229394 1.301 0.119 19.649 -0.3710 -0.0506 -0.0635 24924TIP3 H129395 1.331 0.196 19.601 0.7140 -0.2681 0.2466 24924TIP3 H229396 1.243 0.154 19.717 -2.5060 0.2114 -1.8981 24925TIP3 OH229397 10.653 0.334 0.148 -0.2410 0.0887 -0.2398 24925TIP3 H129398 10.606 0.322 0.065 -0.9870 -0.6130 0.2734 24925TIP3 H229399 10.587 0.370 0.208 -0.2687 -1.3098 0.6108 24926TIP3 OH229400 7.205 7.643 3.108 -0.2276 -0.0431 -0.4045 24926TIP3 H129401 7.172 7.732 3.098 -2.2329 -0.1697 3.3279 24926TIP3 H229402 7.168 7.613 3.192 -0.3270 -4.6937 -1.8438 24927TIP3 OH229403 9.121 0.655 0.763 0.0401 0.4070 -0.2325 24927TIP3 H129404 9.207 0.627 0.794 -0.5076 0.1129 1.1078 24927TIP3 H229405 9.077 0.574 0.739 -0.0068 0.5257 -0.5549 24928TIP3 OH229406 4.879 8.668 1.190 0.4440 0.2945 0.2617 24928TIP3 H129407 4.811 8.601 1.197 0.2171 0.5945 1.0136 24928TIP3 H229408 4.846 8.729 1.124 0.9818 -0.6895 -0.9776 24929TIP3 OH229409 2.599 0.099 20.406 -0.1511 -0.2572 0.7925 24929TIP3 H129410 2.622 0.046 20.482 -1.2565 -1.6141 0.2366 24929TIP3 H229411 2.550 0.039 20.349 -0.7195 1.1492 -0.2649 24930TIP3 OH229412 0.822 6.042 20.067 0.4991 0.1808 -0.1959 24930TIP3 H129413 0.896 5.982 20.059 1.0219 0.6256 1.0957 24930TIP3 H229414 0.861 6.129 20.065 -0.1142 0.4585 -0.5984 24931TIP3 OH229415 3.786 9.551 2.248 0.0754 -1.2975 0.0352 24931TIP3 H129416 3.880 9.551 2.228 -0.3362 0.3909 -2.2535 24931TIP3 H229417 3.758 9.641 2.232 -2.2269 -2.0991 -0.8826 24932TIP3 OH229418 4.599 8.640 20.622 -0.5387 0.0034 -0.4546 24932TIP3 H129419 4.688 8.646 20.587 -0.3261 -0.4801 -0.0065 24932TIP3 H229420 4.568 8.731 20.626 0.2725 0.2617 0.2339 24933TIP3 OH229421 11.508 9.922 20.854 0.1516 0.0573 -0.1118 24933TIP3 H129422 11.552 9.901 20.937 -0.5062 1.8144 0.7288 24933TIP3 H229423 11.430 9.867 20.853 1.1075 -1.3597 -0.5044 24934TIP3 OH229424 1.326 1.486 2.386 -0.4168 -0.2345 -0.0859 24934TIP3 H129425 1.352 1.470 2.477 0.9240 -2.2499 -0.7526 24934TIP3 H229426 1.385 1.431 2.334 -0.6128 1.4579 -2.2468 24935TIP3 OH229427 10.457 2.323 0.646 0.2426 0.1913 0.4271 24935TIP3 H129428 10.435 2.281 0.729 -0.6487 -1.2002 -0.4782 24935TIP3 H229429 10.541 2.286 0.621 -0.0649 -0.3241 0.1300 24936TIP3 OH229430 4.585 11.056 21.353 -0.0442 -0.6148 0.3896 24936TIP3 H129431 4.642 11.132 21.363 1.3986 -1.6303 0.1690 24936TIP3 H229432 4.644 10.980 21.363 -1.5404 -1.7157 1.2571 24937TIP3 OH229433 1.593 9.487 1.969 -0.3299 -0.1107 0.1152 24937TIP3 H129434 1.550 9.571 1.954 -0.9465 -0.2331 1.0882 24937TIP3 H229435 1.659 9.506 2.036 -1.0016 -0.5476 0.9139 24938TIP3 OH229436 2.723 2.200 2.427 -0.2548 -0.1463 -0.2285 24938TIP3 H129437 2.789 2.171 2.490 -0.7075 -0.0323 0.3090 24938TIP3 H229438 2.753 2.287 2.399 -0.4280 0.1189 0.3883 24939TIP3 OH229439 3.229 3.728 0.021 0.1682 -0.1701 -0.1783 24939TIP3 H129440 3.202 3.636 0.022 -0.9633 0.1334 -1.1958 24939TIP3 H229441 3.305 3.730 -0.037 -0.3303 -0.3314 -0.8436 24940TIP3 OH229442 9.545 4.530 4.196 -0.5663 -0.0075 -0.0099 24940TIP3 H129443 9.581 4.496 4.278 0.1778 -0.3805 -0.4779 24940TIP3 H229444 9.516 4.453 4.149 -0.4947 0.1569 -0.3257 24941TIP3 OH229445 9.002 0.924 1.065 -0.0755 -0.0301 -0.3901 24941TIP3 H129446 9.041 0.837 1.076 0.7945 0.3966 -0.0424 24941TIP3 H229447 8.974 0.949 1.153 -3.1835 -1.2237 -0.8865 24942TIP3 OH229448 1.251 10.710 19.033 0.7574 0.3053 -0.6137 24942TIP3 H129449 1.184 10.753 18.979 1.3610 0.5950 -1.1440 24942TIP3 H229450 1.332 10.723 18.984 1.5464 1.7128 0.9734 24943TIP3 OH229451 8.612 0.557 1.376 -0.1862 0.5283 0.2903 24943TIP3 H129452 8.542 0.567 1.441 -0.9044 -0.3400 -0.3156 24943TIP3 H229453 8.567 0.527 1.297 0.8590 0.1243 -0.1714 24944TIP3 OH229454 9.898 9.184 1.064 -0.2154 -0.0070 -0.1540 24944TIP3 H129455 9.875 9.177 1.156 0.0375 0.7640 -0.0297 24944TIP3 H229456 9.830 9.133 1.019 -0.2242 -0.5557 0.4615 24945TIP3 OH229457 0.322 6.756 1.997 0.0724 -0.8503 0.4519 24945TIP3 H129458 0.297 6.754 1.905 2.3380 -1.0272 -0.1996 24945TIP3 H229459 0.335 6.664 2.021 0.6828 -0.7365 0.5872 24946TIP3 OH229460 5.701 6.250 4.151 -0.0559 0.4348 -0.4963 24946TIP3 H129461 5.653 6.182 4.196 -0.2236 0.1259 -1.1305 24946TIP3 H229462 5.739 6.304 4.221 0.5694 -0.6422 0.0169 24947TIP3 OH229463 10.478 11.457 3.853 -0.2061 -0.2712 0.1919 24947TIP3 H129464 10.483 11.367 3.820 1.2812 -1.3482 3.0364 24947TIP3 H229465 10.525 11.508 3.787 0.6542 -1.9111 -0.5397 24948TIP3 OH229466 10.821 1.552 0.493 0.7275 -0.7979 -0.1560 24948TIP3 H129467 10.852 1.630 0.540 -0.0986 0.4418 -1.5803 24948TIP3 H229468 10.883 1.541 0.421 1.0276 -1.6895 0.2186 24949TIP3 OH229469 10.233 0.444 21.599 -0.2362 0.6329 0.2635 24949TIP3 H129470 10.307 0.384 21.606 -0.0189 0.8080 -0.4565 24949TIP3 H229471 10.186 0.434 21.682 -0.2483 -0.5816 0.1178 24950TIP3 OH229472 0.640 9.303 3.765 0.1087 0.0926 0.2849 24950TIP3 H129473 0.672 9.230 3.713 -2.5592 -1.7464 1.0104 24950TIP3 H229474 0.668 9.284 3.854 0.7901 0.8475 0.2418 24951TIP3 OH229475 3.008 5.751 20.648 0.2543 0.1501 -0.6220 24951TIP3 H129476 2.927 5.709 20.619 -0.4700 -0.3172 1.8126 24951TIP3 H229477 3.005 5.744 20.744 1.9994 2.2930 -0.3341 24952TIP3 OH229478 3.153 5.126 1.814 -0.5911 0.1339 -0.0251 24952TIP3 H129479 3.104 5.094 1.890 0.2974 -0.7609 0.1925 24952TIP3 H229480 3.172 5.217 1.835 -2.8640 0.7826 -0.4933 24953TIP3 OH229481 1.247 5.667 21.366 -0.4263 0.0207 0.5516 24953TIP3 H129482 1.318 5.645 21.306 0.4429 0.2242 1.4789 24953TIP3 H229483 1.172 5.686 21.310 0.4154 0.3726 -0.4637 24954TIP3 OH229484 4.096 4.724 21.200 -0.3040 -0.5051 1.0096 24954TIP3 H129485 4.074 4.643 21.154 0.2972 -0.2792 0.2962 24954TIP3 H229486 4.016 4.776 21.198 -0.4643 -0.7612 0.7823 24955TIP3 OH229487 5.529 2.263 2.468 -0.4456 0.2624 0.0818 24955TIP3 H129488 5.461 2.204 2.498 -0.3756 0.4035 0.5212 24955TIP3 H229489 5.603 2.245 2.526 0.3092 -0.7457 -1.1385 24956TIP3 OH229490 1.143 0.992 20.746 0.7724 -0.1582 0.5176 24956TIP3 H129491 1.195 0.936 20.688 -0.3300 1.8028 -2.6619 24956TIP3 H229492 1.200 1.066 20.764 0.5805 -0.0456 0.6576 24957TIP3 OH229493 4.206 2.891 19.387 0.1354 -0.0744 -0.7593 24957TIP3 H129494 4.190 2.965 19.329 2.6388 -0.2961 -1.8980 24957TIP3 H229495 4.254 2.927 19.461 -0.7898 -0.2023 -0.0799 24958TIP3 OH229496 11.418 6.995 0.556 0.1268 0.3501 0.0081 24958TIP3 H129497 11.512 6.980 0.546 0.1652 -0.3437 1.1510 24958TIP3 H229498 11.407 7.014 0.649 -0.9226 -0.1026 -0.0042 24959TIP3 OH229499 0.940 9.571 2.545 -0.6851 -0.1644 0.1503 24959TIP3 H129500 0.880 9.544 2.614 -0.9281 -0.1323 -0.0494 24959TIP3 H229501 0.963 9.661 2.567 -1.7362 0.2760 -0.4881 24960TIP3 OH229502 9.723 10.068 2.893 0.8265 -0.2892 0.2798 24960TIP3 H129503 9.737 9.985 2.939 -0.4029 0.8266 2.8753 24960TIP3 H229504 9.636 10.059 2.853 0.8398 -0.3806 0.2713 24961TIP3 OH229505 1.335 9.170 1.822 0.0353 0.2639 0.2451 24961TIP3 H129506 1.346 9.250 1.874 1.4231 -1.2716 2.4473 24961TIP3 H229507 1.243 9.146 1.836 -0.0860 0.8418 0.4962 24962TIP3 OH229508 1.563 5.501 3.229 -0.0666 0.0762 0.0359 24962TIP3 H129509 1.609 5.418 3.239 -0.4106 -0.1770 -0.4294 24962TIP3 H229510 1.515 5.511 3.311 0.7066 0.2815 0.4714 24963TIP3 OH229511 4.747 5.950 21.854 0.2833 -0.4253 -0.1646 24963TIP3 H129512 4.821 5.893 21.832 -0.4950 -2.0365 1.1503 24963TIP3 H229513 4.694 5.898 21.915 -1.9243 0.6611 -1.0322 24964TIP3 OH229514 0.017 9.340 21.678 0.2086 -0.0868 0.2487 24964TIP3 H129515 0.037 9.249 21.699 -0.3239 -0.1821 0.3563 24964TIP3 H229516 -0.034 9.372 21.753 0.8238 0.4517 0.4440 24965TIP3 OH229517 2.966 5.049 0.385 -0.4336 -0.0206 0.1900 24965TIP3 H129518 2.880 5.093 0.382 1.2077 3.5243 -0.5464 24965TIP3 H229519 2.951 4.970 0.437 -4.0941 0.4761 0.1572 24966TIP3 OH229520 6.490 3.392 2.519 0.5462 0.1535 0.2568 24966TIP3 H129521 6.498 3.487 2.529 0.6198 0.1828 -0.0610 24966TIP3 H229522 6.532 3.373 2.435 -0.1130 -0.0669 -0.0335 24967TIP3 OH229523 3.447 5.732 0.750 0.0536 0.1382 -0.1665 24967TIP3 H129524 3.428 5.693 0.835 1.0218 1.0722 0.5065 24967TIP3 H229525 3.542 5.746 0.751 -0.2579 2.8869 -0.1537 24968TIP3 OH229526 11.005 3.682 21.723 0.1246 0.1327 0.0086 24968TIP3 H129527 10.963 3.747 21.779 -0.2880 -0.9582 1.0097 24968TIP3 H229528 10.979 3.706 21.634 -1.0696 0.5749 0.4668 24969TIP3 OH229529 4.530 8.399 22.389 0.4553 0.0199 -0.3744 24969TIP3 H129530 4.493 8.328 22.336 -1.5100 -0.3504 1.3561 24969TIP3 H229531 4.588 8.445 22.329 0.0337 -1.6739 -2.2105 24970TIP3 OH229532 4.867 7.182 2.941 0.6659 0.4067 0.1776 24970TIP3 H129533 4.865 7.259 2.884 0.1856 -0.1049 -0.5138 24970TIP3 H229534 4.790 7.131 2.915 1.6652 -0.9407 -0.2696 24971TIP3 OH229535 4.025 2.500 3.709 -0.4065 0.3753 -0.5270 24971TIP3 H129536 3.968 2.428 3.681 -1.9535 0.8390 1.2177 24971TIP3 H229537 4.081 2.461 3.776 -1.6317 0.8716 0.8298 24972TIP3 OH229538 5.886 8.556 22.351 -0.0102 -0.0167 0.3632 24972TIP3 H129539 5.956 8.572 22.414 0.3699 1.2070 -0.3316 24972TIP3 H229540 5.813 8.523 22.403 0.7006 -0.1925 1.2614 24973TIP3 OH229541 8.937 1.052 21.491 0.2306 0.0238 0.0076 24973TIP3 H129542 8.980 1.004 21.420 -0.4121 0.2792 -0.5704 24973TIP3 H229543 8.916 0.986 21.557 1.4654 -0.1104 0.2908 24974TIP3 OH229544 8.329 7.140 22.196 0.1121 -0.2227 0.1754 24974TIP3 H129545 8.319 7.150 22.290 -0.6235 -0.2284 0.1031 24974TIP3 H229546 8.292 7.220 22.158 0.6277 -0.1074 -0.1011 24975TIP3 OH229547 11.112 6.002 21.392 -0.3024 0.0340 0.0477 24975TIP3 H129548 11.128 6.040 21.478 0.0799 -0.8391 0.3798 24975TIP3 H229549 11.023 5.967 21.398 -0.2553 -0.0786 0.1193 24976TIP3 OH229550 5.647 5.461 1.986 -0.0655 -0.2254 -0.1257 24976TIP3 H129551 5.667 5.540 1.937 -0.3306 -0.2513 -0.2750 24976TIP3 H229552 5.681 5.390 1.932 -0.9981 -0.3088 -0.6280 24977TIP3 OH229553 0.269 10.006 21.874 -0.0447 0.0176 -0.2325 24977TIP3 H129554 0.202 9.951 21.915 1.2551 -0.5297 1.2431 24977TIP3 H229555 0.282 9.968 21.788 -1.2595 -0.1727 -0.3498 24978TIP3 OH229556 5.898 9.384 1.888 0.0114 0.0664 -0.0007 24978TIP3 H129557 5.931 9.336 1.964 0.1194 0.5440 0.2564 24978TIP3 H229558 5.804 9.370 1.889 0.2475 -2.4513 -1.5025 24979TIP3 OH229559 11.330 3.228 21.208 0.1805 0.4176 -0.1520 24979TIP3 H129560 11.315 3.305 21.153 1.9035 0.4734 -0.5701 24979TIP3 H229561 11.342 3.156 21.147 2.4410 0.5392 0.0844 24980TIP3 OH229562 4.856 5.040 3.182 0.2710 -0.1917 0.7051 24980TIP3 H129563 4.764 5.060 3.163 0.2898 -0.2780 0.5154 24980TIP3 H229564 4.854 4.993 3.265 0.1621 -0.0110 0.8049 24981TIP3 OH229565 1.452 5.953 2.385 -0.2000 -0.4634 0.2417 24981TIP3 H129566 1.497 5.889 2.330 -0.3587 -0.1444 -0.2768 24981TIP3 H229567 1.411 5.902 2.454 0.1074 -0.8636 0.1314 24982TIP3 OH229568 8.239 1.524 0.686 -0.4488 0.5319 -0.0730 24982TIP3 H129569 8.331 1.535 0.709 -1.0627 0.4468 2.8145 24982TIP3 H229570 8.220 1.432 0.704 -1.6284 1.0871 1.9353 24983TIP3 OH229571 9.168 7.501 2.560 -0.1032 0.1079 0.4624 24983TIP3 H129572 9.250 7.516 2.513 -0.2335 1.3320 0.5965 24983TIP3 H229573 9.103 7.486 2.492 -0.0200 0.4542 0.3047 24984TIP3 OH229574 2.385 9.224 2.751 -0.0260 -0.2258 0.3071 24984TIP3 H129575 2.380 9.235 2.846 0.8929 -1.5510 0.5268 24984TIP3 H229576 2.382 9.130 2.737 -2.0064 -0.0150 -1.1289 24985TIP3 OH229577 5.917 1.523 3.158 -0.0450 -0.2682 0.1006 24985TIP3 H129578 5.972 1.543 3.234 -1.5981 -2.3086 1.9114 24985TIP3 H229579 5.878 1.606 3.133 0.6103 0.4889 1.4834 24986TIP3 OH229580 6.014 6.714 0.046 0.1347 0.1000 0.1581 24986TIP3 H129581 6.057 6.637 0.083 -0.4817 0.6153 2.0511 24986TIP3 H229582 6.086 6.770 0.015 0.6020 -0.9959 -0.8291 24987TIP3 OH229583 2.903 10.166 21.584 -0.0681 0.1967 0.0213 24987TIP3 H129584 2.854 10.213 21.651 -1.1689 0.5995 -1.0215 24987TIP3 H229585 2.884 10.213 21.503 2.4319 0.6586 -0.3864 24988TIP3 OH229586 0.783 0.538 0.240 0.2151 0.1876 -0.0956 24988TIP3 H129587 0.865 0.561 0.196 0.2510 -1.4944 -0.9603 24988TIP3 H229588 0.718 0.536 0.170 -0.5373 1.2357 0.5433 24989TIP3 OH229589 10.083 0.895 0.706 0.0265 -0.7407 0.1227 24989TIP3 H129590 10.174 0.872 0.725 0.9560 0.8375 -2.0368 24989TIP3 H229591 10.075 0.986 0.735 -0.6714 -0.6698 -0.2716 24990TIP3 OH229592 0.316 0.698 3.787 -0.2192 -0.5665 0.3916 24990TIP3 H129593 0.372 0.720 3.862 -1.4412 -2.1969 1.8525 24990TIP3 H229594 0.378 0.679 3.716 0.9435 2.0507 0.6127 24991TIP3 OH229595 3.529 0.874 20.917 -0.3385 0.0097 -0.0629 24991TIP3 H129596 3.453 0.818 20.906 0.1167 -0.5658 -0.3363 24991TIP3 H229597 3.569 0.844 20.999 -0.3115 0.1931 -0.0091 24992TIP3 OH229598 2.024 2.138 1.664 0.2589 -0.4901 0.1994 24992TIP3 H129599 1.992 2.059 1.621 -1.1260 0.4075 -0.4612 24992TIP3 H229600 2.119 2.125 1.670 0.3916 -1.1103 -2.2238 24993TIP3 OH229601 7.247 9.624 2.404 0.1366 -0.4905 -0.0794 24993TIP3 H129602 7.214 9.678 2.475 2.5166 0.5920 0.3310 24993TIP3 H229603 7.259 9.686 2.331 -0.1654 -1.1271 -0.6794 24994TIP3 OH229604 1.783 0.578 22.354 0.2775 0.0487 0.2900 24994TIP3 H129605 1.758 0.667 22.331 0.0731 -0.3616 -1.1703 24994TIP3 H229606 1.733 0.522 22.295 0.4992 -1.0448 1.0805 24995TIP3 OH229607 8.093 2.265 20.765 0.0913 -0.0587 0.4540 24995TIP3 H129608 8.119 2.184 20.721 0.5883 -0.0455 0.7265 24995TIP3 H229609 8.011 2.242 20.810 -1.1999 0.3015 -1.5953 24996TIP3 OH229610 2.818 1.659 19.629 0.4177 -0.4417 0.0053 24996TIP3 H129611 2.759 1.584 19.636 1.0672 -0.9966 -0.3761 24996TIP3 H229612 2.787 1.721 19.695 -1.0263 -0.4130 -0.6604 24997TIP3 OH229613 10.947 2.104 20.715 0.1327 0.2402 -0.1764 24997TIP3 H129614 10.913 2.046 20.647 2.4933 0.7587 -1.9281 24997TIP3 H229615 11.037 2.077 20.727 0.9832 2.7604 -0.2371 24998TIP3 OH229616 6.364 5.533 0.990 0.0484 0.3518 -0.3865 24998TIP3 H129617 6.318 5.520 0.908 -0.5701 -1.5822 0.2062 24998TIP3 H229618 6.396 5.446 1.014 2.2667 1.2806 0.2588 24999TIP3 OH229619 1.822 1.565 3.895 0.1275 0.0146 -0.2561 24999TIP3 H129620 1.758 1.566 3.824 0.3220 0.4758 -0.4247 24999TIP3 H229621 1.903 1.535 3.855 0.6065 1.6050 -0.5590 25000TIP3 OH229622 7.888 7.552 2.717 -0.1897 -0.3522 0.8380 25000TIP3 H129623 7.917 7.469 2.756 0.2829 -0.3066 0.5834 25000TIP3 H229624 7.969 7.599 2.697 -0.2774 -1.2378 -2.1372 25001TIP3 OH229625 0.005 1.028 1.815 0.0836 0.3171 -0.2375 25001TIP3 H129626 -0.034 1.027 1.902 -0.1223 -0.6889 -0.3211 25001TIP3 H229627 0.044 1.115 1.806 0.6852 0.2025 1.1096 25002TIP3 OH229628 10.205 4.133 2.988 -0.5114 0.0518 -0.5226 25002TIP3 H129629 10.195 4.203 2.923 0.6352 0.3214 -0.4430 25002TIP3 H229630 10.223 4.055 2.936 0.1962 0.2260 -0.5541 25003TIP3 OH229631 10.899 11.354 19.720 -0.0506 -0.2189 -0.0712 25003TIP3 H129632 10.845 11.428 19.749 -1.1004 -0.8386 -0.3719 25003TIP3 H229633 10.838 11.281 19.715 0.5825 -0.6961 -1.5058 25004TIP3 OH229634 9.745 5.289 1.240 0.0100 0.1875 0.1230 25004TIP3 H129635 9.773 5.381 1.250 -0.5523 0.4540 -0.7020 25004TIP3 H229636 9.701 5.286 1.155 -0.6927 -0.6773 0.5073 25005TIP3 OH229637 5.222 1.242 21.050 -0.1962 -0.7914 -0.4856 25005TIP3 H129638 5.240 1.222 20.958 1.0834 0.7739 -0.6254 25005TIP3 H229639 5.127 1.233 21.059 -0.9784 2.6308 -2.9878 25006TIP3 OH229640 5.658 10.293 1.606 -0.0294 0.3151 -0.3738 25006TIP3 H129641 5.651 10.286 1.511 0.3114 1.7835 -0.5242 25006TIP3 H229642 5.751 10.309 1.623 -0.0228 -0.3065 0.2461 25007TIP3 OH229643 6.069 4.705 19.736 0.8963 -0.0009 -0.2284 25007TIP3 H129644 6.050 4.785 19.687 -2.8894 -0.6757 -0.2147 25007TIP3 H229645 6.052 4.728 19.827 0.2922 -0.6314 -0.1697 25008TIP3 OH229646 7.019 9.921 21.431 0.4196 0.2238 0.2524 25008TIP3 H129647 7.012 9.947 21.339 -1.0583 -0.8951 0.0056 25008TIP3 H229648 6.936 9.949 21.470 0.2987 -0.8612 0.8113 25009TIP3 OH229649 5.267 4.527 0.285 0.4771 0.3314 0.2742 25009TIP3 H129650 5.335 4.582 0.324 1.5890 0.3017 -1.5309 25009TIP3 H229651 5.306 4.440 0.280 0.4417 0.3697 -1.0305 25010TIP3 OH229652 1.038 5.257 2.055 -0.4185 -0.0411 -0.2098 25010TIP3 H129653 0.982 5.263 2.133 0.7103 -0.0385 0.6185 25010TIP3 H229654 1.039 5.347 2.020 -0.9183 -0.0401 -0.2326 25011TIP3 OH229655 9.863 8.975 20.658 -0.3726 0.2835 -0.2736 25011TIP3 H129656 9.801 8.967 20.586 0.9050 -1.1405 -1.2679 25011TIP3 H229657 9.929 8.909 20.641 0.5471 0.6214 1.6572 25012TIP3 OH229658 8.764 7.426 21.206 0.2674 -0.2623 0.1980 25012TIP3 H129659 8.709 7.502 21.187 1.1428 0.7426 1.5249 25012TIP3 H229660 8.798 7.399 21.121 -1.3013 -0.1777 -0.4966 25013TIP3 OH229661 3.586 5.857 2.190 -1.1559 0.0954 0.4251 25013TIP3 H129662 3.666 5.818 2.154 -0.4335 3.0197 -1.4304 25013TIP3 H229663 3.515 5.820 2.137 -0.7961 -0.5869 0.4056 25014TIP3 OH229664 5.803 8.005 0.115 0.4600 0.0924 0.3705 25014TIP3 H129665 5.784 8.060 0.039 0.8511 -1.8482 -1.2196 25014TIP3 H229666 5.718 7.967 0.139 0.6386 -0.7889 -0.3501 25015TIP3 OH229667 2.683 11.053 20.011 -0.4755 0.1009 0.1547 25015TIP3 H129668 2.601 11.027 20.054 -0.8073 -0.9073 -1.0039 25015TIP3 H229669 2.730 10.971 19.999 0.1666 0.5239 -0.2544 25016TIP3 OH229670 9.979 3.693 0.246 0.0558 -0.2428 -0.1599 25016TIP3 H129671 9.947 3.769 0.295 0.2580 0.5327 -1.1905 25016TIP3 H229672 10.045 3.653 0.302 -0.2484 0.1879 0.5112 25017TIP3 OH229673 7.648 2.994 0.482 0.4089 -0.3564 -0.2452 25017TIP3 H129674 7.668 3.070 0.536 -0.6801 -1.6743 2.1975 25017TIP3 H229675 7.723 2.936 0.494 0.6521 -0.2125 -1.0485 25018TIP3 OH229676 8.445 10.417 1.950 0.0992 0.2533 0.2483 25018TIP3 H129677 8.362 10.409 1.902 1.1671 0.8696 -1.8355 25018TIP3 H229678 8.437 10.498 2.000 -0.6594 0.1471 0.3112 25019TIP3 OH229679 8.927 7.920 2.748 0.3086 0.2330 0.4411 25019TIP3 H129680 8.842 7.940 2.785 0.4948 -0.6182 1.3994 25019TIP3 H229681 8.949 7.996 2.694 -1.0357 0.4679 0.1838 25020TIP3 OH229682 8.541 9.731 1.911 0.5755 -0.1996 -0.8710 25020TIP3 H129683 8.541 9.813 1.960 -0.4295 -1.1777 0.8570 25020TIP3 H229684 8.549 9.757 1.819 2.6375 1.6954 -0.2227 25021TIP3 OH229685 6.740 5.187 1.136 0.1375 0.4579 -0.0815 25021TIP3 H129686 6.744 5.153 1.226 0.4251 0.3303 -0.1421 25021TIP3 H229687 6.756 5.111 1.081 -1.4219 0.2486 -0.2992 25022TIP3 OH229688 2.228 0.329 0.787 -0.0176 -0.3748 -0.0684 25022TIP3 H129689 2.241 0.348 0.880 0.2858 1.1614 -0.3959 25022TIP3 H229690 2.316 0.333 0.750 -0.2897 0.4702 -0.6527 25023TIP3 OH229691 8.652 4.211 0.709 0.5966 -0.2095 0.1038 25023TIP3 H129692 8.643 4.305 0.725 1.2035 -0.1484 0.0723 25023TIP3 H229693 8.591 4.171 0.772 -0.6833 0.2491 -0.7859 25024TIP3 OH229694 7.198 10.134 0.177 0.3570 0.4474 0.0079 25024TIP3 H129695 7.287 10.103 0.193 0.2642 0.3051 0.2548 25024TIP3 H229696 7.147 10.054 0.163 0.1801 0.5052 0.3178 25025TIP3 OH229697 9.676 2.900 0.563 -0.4653 0.2997 -0.0575 25025TIP3 H129698 9.581 2.908 0.551 -1.3467 -3.0706 2.8793 25025TIP3 H229699 9.713 2.925 0.478 -4.1045 0.0632 -1.9139 25026TIP3 OH229700 6.522 0.234 0.288 0.4804 0.4270 0.2039 25026TIP3 H129701 6.618 0.241 0.282 0.4622 -0.2236 -1.3363 25026TIP3 H229702 6.506 0.141 0.303 0.0708 0.3890 -0.4537 25027TIP3 OH229703 4.267 2.891 19.881 0.2643 0.2579 0.4916 25027TIP3 H129704 4.255 2.836 19.803 0.5670 0.9028 -0.0193 25027TIP3 H229705 4.298 2.831 19.948 0.5508 -0.2059 -0.0489 25028TIP3 OH229706 6.577 4.393 1.422 -0.3631 -0.1992 0.0761 25028TIP3 H129707 6.566 4.338 1.500 -1.9098 -0.6677 -0.4461 25028TIP3 H229708 6.550 4.337 1.349 0.0875 0.5684 -0.7008 25029TIP3 OH229709 5.679 9.216 1.978 -0.3755 0.5064 0.0742 25029TIP3 H129710 5.625 9.236 2.054 0.1522 0.5940 0.4376 25029TIP3 H229711 5.755 9.171 2.014 -0.3237 0.1588 -0.4542 25030TIP3 OH229712 4.435 1.246 22.037 -0.3469 0.1605 -0.4720 25030TIP3 H129713 4.352 1.279 22.000 -0.6916 -0.4548 -0.2605 25030TIP3 H229714 4.501 1.271 21.973 -0.9125 -0.7648 -1.4562 25031TIP3 OH229715 1.736 5.083 2.607 -0.3185 0.3740 -0.2881 25031TIP3 H129716 1.666 5.039 2.656 0.9001 -0.5133 0.7422 25031TIP3 H229717 1.702 5.171 2.591 -0.9143 0.6188 1.9431 25032TIP3 OH229718 0.109 4.451 3.210 -0.0778 0.0846 -0.0891 25032TIP3 H129719 0.179 4.509 3.238 0.2029 -0.7271 0.9690 25032TIP3 H229720 0.059 4.433 3.290 0.5091 -1.9911 -0.1319 25033TIP3 OH229721 6.927 1.463 19.543 -0.2296 0.8150 0.0958 25033TIP3 H129722 6.880 1.526 19.488 0.1649 -0.5229 -1.8342 25033TIP3 H229723 7.007 1.510 19.569 0.9533 0.6134 -2.8039 25034TIP3 OH229724 4.904 10.373 21.937 0.3756 -0.3838 -0.3710 25034TIP3 H129725 4.831 10.319 21.966 -0.0187 -0.2628 -1.1205 25034TIP3 H229726 4.980 10.315 21.940 0.2528 -0.5231 0.3675 25035TIP3 OH229727 2.517 8.480 20.319 0.3316 -0.4141 -0.0656 25035TIP3 H129728 2.480 8.420 20.383 -3.2178 0.6317 -0.9199 25035TIP3 H229729 2.524 8.564 20.364 -0.1898 -0.1638 -0.4358 25036TIP3 OH229730 0.160 5.746 3.149 -0.5309 -0.1810 0.1643 25036TIP3 H129731 0.173 5.663 3.195 0.6838 -0.4808 -0.6649 25036TIP3 H229732 0.131 5.807 3.217 0.9458 -0.6699 1.2801 25037TIP3 OH229733 2.486 10.299 21.541 -0.9313 -0.4762 -0.4819 25037TIP3 H129734 2.488 10.205 21.524 -2.2454 -0.5343 -0.4243 25037TIP3 H229735 2.491 10.339 21.454 0.6546 -0.5503 -0.4539 25038TIP3 OH229736 5.692 4.533 3.692 -0.6457 -0.0100 0.4252 25038TIP3 H129737 5.717 4.591 3.764 0.8521 -1.3581 1.0415 25038TIP3 H229738 5.638 4.588 3.635 0.1665 1.7960 1.3063 25039TIP3 OH229739 6.210 9.917 19.274 0.1141 -0.3914 -0.0609 25039TIP3 H129740 6.247 10.005 19.273 0.2080 -0.3925 1.2271 25039TIP3 H229741 6.258 9.869 19.206 0.4040 0.4092 -0.4310 25040TIP3 OH229742 2.142 9.950 19.386 0.3303 0.1394 -0.0891 25040TIP3 H129743 2.190 10.018 19.434 -1.8190 2.4407 -1.0158 25040TIP3 H229744 2.105 9.995 19.311 -2.0398 -1.8288 -0.2124 25041TIP3 OH229745 7.005 0.999 1.789 0.1933 -0.5012 -0.3446 25041TIP3 H129746 7.024 1.024 1.880 2.4562 -0.7437 -0.6971 25041TIP3 H229747 6.913 0.976 1.790 0.0246 0.0230 1.7798 25042TIP3 OH229748 3.197 4.325 0.641 0.2327 0.5769 0.8509 25042TIP3 H129749 3.204 4.387 0.714 1.1331 -0.0056 1.2754 25042TIP3 H229750 3.106 4.334 0.611 -0.0312 1.1412 1.7641 25043TIP3 OH229751 3.029 0.667 18.409 -0.3414 0.8333 -0.2532 25043TIP3 H129752 3.050 0.624 18.492 1.8431 1.3734 -0.4565 25043TIP3 H229753 3.016 0.595 18.347 -0.7522 0.4393 0.2909 25044TIP3 OH229754 11.330 0.665 1.610 0.5516 -0.0449 -0.7960 25044TIP3 H129755 11.379 0.585 1.632 0.1955 -0.3084 -0.9503 25044TIP3 H229756 11.247 0.633 1.575 0.4244 0.3969 -0.8990 25045TIP3 OH229757 11.311 3.787 0.387 -0.4992 -0.1908 0.3228 25045TIP3 H129758 11.283 3.838 0.311 -0.0302 0.1434 0.3699 25045TIP3 H229759 11.289 3.841 0.462 -0.8140 -0.4505 0.4210 25046TIP3 OH229760 1.440 4.148 21.450 0.5317 0.1346 -0.1680 25046TIP3 H129761 1.420 4.241 21.442 1.5547 0.3486 -0.3499 25046TIP3 H229762 1.476 4.124 21.365 -0.3406 -0.5981 -0.3479 25047TIP3 OH229763 5.958 4.855 2.261 -0.3830 0.4233 0.1302 25047TIP3 H129764 6.036 4.802 2.244 0.0731 1.0007 0.3978 25047TIP3 H229765 5.964 4.927 2.199 -0.5888 0.5870 0.2983 25048TIP3 OH229766 7.647 3.916 0.464 -0.8512 -0.0962 -0.1853 25048TIP3 H129767 7.588 3.865 0.409 -2.8535 -0.4952 2.1785 25048TIP3 H229768 7.591 3.983 0.504 0.7382 0.8496 0.5696 25049TIP3 OH229769 10.913 9.465 19.727 1.0937 0.1142 -0.0663 25049TIP3 H129770 10.968 9.395 19.762 1.1366 -0.3447 -1.0173 25049TIP3 H229771 10.859 9.422 19.660 -0.1614 0.6270 0.5735 25050TIP3 OH229772 11.422 1.072 2.034 0.4030 0.0087 -0.2085 25050TIP3 H129773 11.458 0.992 2.072 0.0184 -0.1903 -0.2528 25050TIP3 H229774 11.359 1.103 2.099 1.2158 0.7884 0.2297 25051TIP3 OH229775 6.894 7.590 3.295 0.4567 -0.0035 0.0845 25051TIP3 H129776 6.879 7.532 3.370 1.2333 -0.7336 -0.3087 25051TIP3 H229777 6.867 7.539 3.219 -1.3744 1.1358 -0.0695 25052TIP3 OH229778 7.725 10.481 1.990 0.0882 0.8401 0.2366 25052TIP3 H129779 7.756 10.494 2.079 1.3636 1.7435 -0.3102 25052TIP3 H229780 7.642 10.529 1.985 -1.0536 -0.8863 1.4720 25053TIP3 OH229781 6.676 2.161 20.626 -0.2657 -0.0867 -1.0104 25053TIP3 H129782 6.701 2.180 20.535 2.3103 1.5539 -0.0806 25053TIP3 H229783 6.760 2.148 20.671 -1.3358 1.0686 1.5041 25054TIP3 OH229784 1.385 10.904 20.851 0.4466 -0.4792 -0.1341 25054TIP3 H129785 1.377 10.981 20.795 -1.3816 0.4518 1.2743 25054TIP3 H229786 1.342 10.930 20.933 -1.5981 -3.4861 -0.1072 25055TIP3 OH229787 6.351 0.394 21.193 -0.0880 0.2516 0.3163 25055TIP3 H129788 6.336 0.387 21.288 -1.7390 -1.2136 0.0004 25055TIP3 H229789 6.319 0.311 21.158 -0.1854 1.0586 -1.6084 25056TIP3 OH229790 2.696 3.186 0.460 -0.0212 0.4821 -0.4760 25056TIP3 H129791 2.776 3.151 0.423 0.7067 -0.7545 2.0640 25056TIP3 H229792 2.644 3.213 0.384 1.6008 -1.2616 -2.3019 25057TIP3 OH229793 9.132 10.165 21.414 0.3259 -0.1307 0.3489 25057TIP3 H129794 9.165 10.112 21.487 -0.1844 -0.3034 0.4573 25057TIP3 H229795 9.093 10.102 21.355 2.0094 -0.1628 -0.8004 25058TIP3 OH229796 0.608 3.051 0.077 0.5593 -0.3545 -0.7889 25058TIP3 H129797 0.659 3.128 0.105 -0.2541 -0.3976 0.9260 25058TIP3 H229798 0.524 3.087 0.049 0.3146 -0.5662 -0.3438 25059TIP3 OH229799 3.823 9.994 1.439 0.7156 0.2510 0.8396 25059TIP3 H129800 3.844 10.016 1.348 2.4666 1.5833 1.5099 25059TIP3 H229801 3.728 9.986 1.440 0.6965 -0.2789 -1.2043 25060TIP3 OH229802 8.681 7.907 2.310 -0.6145 -0.2715 -0.0194 25060TIP3 H129803 8.668 7.991 2.354 -1.2294 -1.3779 2.0878 25060TIP3 H229804 8.619 7.848 2.352 0.7584 -2.1246 -0.4188 25061TIP3 OH229805 2.372 11.071 18.754 -0.6465 -0.3836 0.5645 25061TIP3 H129806 2.388 11.070 18.849 0.1382 -0.5630 0.4401 25061TIP3 H229807 2.417 11.151 18.724 -2.5404 0.7484 0.6001 25062TIP3 OH229808 7.646 5.501 1.750 -0.2709 -0.0650 0.1351 25062TIP3 H129809 7.582 5.527 1.817 -1.0384 -3.1959 0.7822 25062TIP3 H229810 7.609 5.534 1.668 -1.0730 0.9357 0.8660 25063TIP3 OH229811 3.300 3.101 21.207 -0.1669 -0.1558 0.1052 25063TIP3 H129812 3.359 3.146 21.146 1.0140 -0.8376 0.7213 25063TIP3 H229813 3.229 3.164 21.222 0.0644 0.4364 -1.1410 25064TIP3 OH229814 5.649 3.366 22.348 -0.6421 0.1703 -0.3678 25064TIP3 H129815 5.675 3.433 22.411 -1.4321 0.5311 -0.4094 25064TIP3 H229816 5.570 3.326 22.385 -0.8526 0.0720 -0.9037 25065TIP3 OH229817 2.136 1.145 21.339 0.1295 0.5858 0.0031 25065TIP3 H129818 2.158 1.161 21.431 1.0483 -2.8753 0.5077 25065TIP3 H229819 2.067 1.079 21.341 -1.6304 2.2081 -1.8541 25066TIP3 OH229820 3.299 8.878 3.334 0.0480 0.2351 0.0519 25066TIP3 H129821 3.381 8.916 3.366 -0.1493 -1.8098 3.5902 25066TIP3 H229822 3.326 8.801 3.285 0.3060 0.1394 0.3347 25067TIP3 OH229823 2.152 2.769 22.450 0.4494 -0.5217 -0.1494 25067TIP3 H129824 2.181 2.708 22.518 -1.1465 0.9475 1.9740 25067TIP3 H229825 2.232 2.812 22.422 1.1452 -1.0806 0.8872 25068TIP3 OH229826 6.329 5.354 19.528 -0.0276 0.7672 0.5213 25068TIP3 H129827 6.386 5.422 19.492 -0.3024 -0.1553 -1.7864 25068TIP3 H229828 6.265 5.403 19.580 -0.2596 2.3181 -1.1121 25069TIP3 OH229829 3.186 8.877 21.359 0.2751 -0.4108 0.1086 25069TIP3 H129830 3.099 8.917 21.370 0.6852 0.1985 1.2192 25069TIP3 H229831 3.189 8.807 21.423 1.2218 0.6572 1.2736 25070TIP3 OH229832 6.650 5.153 2.480 0.0442 0.2316 0.6519 25070TIP3 H129833 6.676 5.134 2.389 -0.5299 -1.7469 0.8464 25070TIP3 H229834 6.559 5.181 2.474 0.3379 1.1919 0.5336 25071TIP3 OH229835 5.827 1.552 0.336 -0.1993 0.2293 0.2979 25071TIP3 H129836 5.802 1.461 0.318 -1.5674 0.5394 0.4723 25071TIP3 H229837 5.876 1.548 0.417 0.5789 -0.4529 -0.1869 25072TIP3 OH229838 3.274 7.010 0.368 0.1799 0.1295 0.3882 25072TIP3 H129839 3.283 7.032 0.276 -1.0647 -0.2993 0.1501 25072TIP3 H229840 3.279 7.094 0.414 -0.5823 0.4925 -0.1847 25073TIP3 OH229841 8.566 8.998 1.635 -0.6378 0.0628 -0.0416 25073TIP3 H129842 8.557 8.918 1.687 2.2769 -0.0645 0.4802 25073TIP3 H229843 8.486 9.004 1.584 -0.5044 -3.8484 -0.9926 25074TIP3 OH229844 10.025 9.684 2.539 -0.4797 0.1914 0.0815 25074TIP3 H129845 10.001 9.621 2.472 -0.0612 0.4531 -0.3183 25074TIP3 H229846 10.115 9.709 2.518 -0.7571 1.1772 0.0297 25075TIP3 OH229847 3.905 2.595 4.003 -0.3814 -0.5346 -0.7748 25075TIP3 H129848 3.984 2.574 4.052 0.3213 1.9209 -0.7328 25075TIP3 H229849 3.850 2.517 4.012 1.3626 -1.6964 0.5094 25076TIP3 OH229850 4.710 4.747 2.423 0.1186 -0.2496 0.1066 25076TIP3 H129851 4.769 4.731 2.350 -1.2611 1.0652 -1.3867 25076TIP3 H229852 4.746 4.824 2.467 -0.2659 0.3522 -0.6051 25077TIP3 OH229853 3.346 5.077 22.291 0.4155 0.2167 0.4196 25077TIP3 H129854 3.329 5.008 22.355 0.0401 -0.7920 -0.7379 25077TIP3 H229855 3.409 5.135 22.334 1.0975 -1.0962 1.2278 25078TIP3 OH229856 0.596 9.783 21.543 -0.0477 0.0548 -0.1123 25078TIP3 H129857 0.531 9.740 21.599 0.3788 -1.2102 -0.5483 25078TIP3 H229858 0.545 9.820 21.471 -0.4003 0.1022 0.1567 25079TIP3 OH229859 8.537 1.651 19.702 -0.1168 0.2950 0.4611 25079TIP3 H129860 8.556 1.669 19.610 0.8684 -1.4153 0.2886 25079TIP3 H229861 8.442 1.645 19.707 -0.1273 -3.0486 -1.2263 25080TIP3 OH229862 4.585 7.073 2.929 -0.0395 0.8409 -0.1429 25080TIP3 H129863 4.571 7.160 2.968 -1.4989 0.1336 1.0220 25080TIP3 H229864 4.497 7.040 2.912 0.5180 -0.1893 -1.1209 25081TIP3 OH229865 4.780 9.647 21.913 -0.5442 -0.4219 -0.5317 25081TIP3 H129866 4.734 9.628 21.831 -1.8036 1.1659 -0.2368 25081TIP3 H229867 4.763 9.739 21.930 -1.7053 -1.0436 2.3307 25082TIP3 OH229868 4.915 2.445 3.148 -0.2771 -0.1815 0.1476 25082TIP3 H129869 4.901 2.352 3.167 -1.2567 0.0002 0.3810 25082TIP3 H229870 5.009 2.452 3.130 -0.1499 -1.1716 0.3584 25083TIP3 OH229871 4.385 2.356 2.533 0.1577 -0.1875 -0.7402 25083TIP3 H129872 4.472 2.381 2.500 0.3374 0.2273 0.0335 25083TIP3 H229873 4.343 2.314 2.458 -0.1264 2.3665 -2.1367 25084TIP3 OH229874 11.282 3.591 3.482 -0.3581 0.3067 0.0020 25084TIP3 H129875 11.303 3.676 3.521 -0.5235 0.1050 0.5297 25084TIP3 H229876 11.366 3.547 3.473 -0.2650 0.5425 -0.3202 25085TIP3 OH229877 1.999 3.647 2.849 0.0647 -0.1079 0.0015 25085TIP3 H129878 2.042 3.691 2.922 -2.3045 1.5079 0.5211 25085TIP3 H229879 1.992 3.715 2.781 -1.0299 -0.5200 -0.3199 25086TIP3 OH229880 10.852 9.840 21.713 0.1858 -0.1879 0.3350 25086TIP3 H129881 10.801 9.824 21.792 1.2326 0.6136 1.2141 25086TIP3 H229882 10.848 9.935 21.700 1.1991 -0.1393 0.2681 25087TIP3 OH229883 8.042 1.431 2.417 -0.0949 -0.1366 0.1827 25087TIP3 H129884 7.975 1.498 2.402 0.9317 1.0100 0.5819 25087TIP3 H229885 7.992 1.350 2.431 -1.3458 0.4550 -0.6847 25088TIP3 OH229886 6.332 5.549 2.201 -0.1281 0.1284 0.4136 25088TIP3 H129887 6.351 5.641 2.183 -0.3133 0.2308 0.7313 25088TIP3 H229888 6.237 5.546 2.212 -0.6240 -0.6626 -2.8933 25089TIP3 OH229889 9.300 6.225 0.797 0.2472 -0.3309 -0.7656 25089TIP3 H129890 9.207 6.227 0.774 0.5742 2.5726 -2.2267 25089TIP3 H229891 9.323 6.132 0.796 -2.7514 -1.2109 0.3418 25090TIP3 OH229892 5.834 3.419 2.766 0.0147 -0.0193 -0.0706 25090TIP3 H129893 5.860 3.352 2.829 0.4248 0.5123 0.3453 25090TIP3 H229894 5.833 3.500 2.818 -2.5900 -0.0110 -0.0190 25091TIP3 OH229895 0.333 1.407 1.902 -0.1969 0.3220 -0.1698 25091TIP3 H129896 0.414 1.399 1.853 -0.2180 0.2614 -0.1958 25091TIP3 H229897 0.284 1.477 1.858 -0.4983 -0.1773 -0.6392 25092TIP3 OH229898 1.239 3.861 19.348 -0.1121 0.1204 0.5482 25092TIP3 H129899 1.300 3.933 19.362 -0.2009 0.5923 -1.1946 25092TIP3 H229900 1.290 3.796 19.298 -0.2719 -0.6670 1.3926 25093TIP3 OH229901 8.801 0.377 1.168 0.5456 -0.2740 -0.4648 25093TIP3 H129902 8.834 0.461 1.199 0.1593 -0.6111 0.9343 25093TIP3 H229903 8.730 0.355 1.228 0.2373 -1.3133 -1.1808 25094TIP3 OH229904 8.758 5.005 1.687 0.3988 0.5077 0.0042 25094TIP3 H129905 8.697 5.076 1.705 -0.0790 0.1290 -0.1189 25094TIP3 H229906 8.842 5.049 1.671 -0.1118 1.1042 -1.0964 25095TIP3 OH229907 2.941 9.194 3.240 0.5220 -0.2146 0.2600 25095TIP3 H129908 3.015 9.245 3.207 -1.1677 3.3944 1.5065 25095TIP3 H229909 2.974 9.154 3.320 1.3972 0.5307 0.2904 25096TIP3 OH229910 3.261 7.881 2.792 0.6117 -0.3653 0.6115 25096TIP3 H129911 3.355 7.864 2.796 0.4888 -1.7371 -0.9403 25096TIP3 H229912 3.248 7.923 2.707 -0.0739 0.8053 1.2667 25097TIP3 OH229913 9.822 8.766 3.891 -0.4408 -0.0850 -0.3444 25097TIP3 H129914 9.825 8.809 3.977 -0.0786 -0.0420 -0.3763 25097TIP3 H229915 9.905 8.719 3.885 -1.3183 -1.7539 0.1792 25098TIP3 OH229916 10.869 8.458 2.635 0.0827 -0.0351 -0.3344 25098TIP3 H129917 10.890 8.364 2.638 0.8985 0.1499 0.1251 25098TIP3 H229918 10.867 8.479 2.542 2.5611 0.0294 -0.4403 25099TIP3 OH229919 2.643 7.612 2.127 0.3406 -0.1466 0.1236 25099TIP3 H129920 2.620 7.540 2.187 -1.2593 0.3403 0.1353 25099TIP3 H229921 2.663 7.685 2.185 -1.9919 0.5657 0.1572 25100TIP3 OH229922 4.075 5.908 2.964 -0.1250 -0.1149 -0.0379 25100TIP3 H129923 4.149 5.848 2.975 0.3551 0.3657 -0.6008 25100TIP3 H229924 3.997 5.853 2.976 0.2165 -1.4073 -2.9756 25101TIP3 OH229925 0.377 1.844 0.308 0.5163 -0.2515 0.2265 25101TIP3 H129926 0.372 1.929 0.352 -0.0968 0.5506 -1.3097 25101TIP3 H229927 0.457 1.848 0.256 0.3227 -0.5042 -0.0927 25102TIP3 OH229928 5.260 2.212 1.746 0.2840 -0.1372 -0.0687 25102TIP3 H129929 5.245 2.255 1.661 -1.4306 1.0255 0.7665 25102TIP3 H229930 5.179 2.165 1.765 0.7432 -0.6080 0.8113 25103TIP3 OH229931 7.225 0.919 3.638 -0.0372 -0.2312 0.8909 25103TIP3 H129932 7.311 0.954 3.660 0.0465 -1.1080 2.0231 25103TIP3 H229933 7.201 0.863 3.712 -0.9667 -1.1240 -0.0350 25104TIP3 OH229934 3.706 3.027 20.151 0.4333 -0.2576 -0.1594 25104TIP3 H129935 3.723 3.023 20.245 0.6102 1.2767 -0.0934 25104TIP3 H229936 3.617 2.994 20.141 1.1145 -2.4071 0.2646 25105TIP3 OH229937 11.004 9.681 21.496 0.9638 -0.0761 -0.0384 25105TIP3 H129938 10.985 9.724 21.580 1.2492 -0.0008 -0.0134 25105TIP3 H229939 10.971 9.743 21.430 -0.5237 -0.7444 0.0385 25106TIP3 OH229940 6.091 5.272 3.764 0.4083 0.1653 0.2754 25106TIP3 H129941 6.030 5.344 3.749 0.5120 0.3953 0.9009 25106TIP3 H229942 6.118 5.283 3.855 1.4463 0.1095 -0.0172 25107TIP3 OH229943 5.495 2.308 22.196 0.2364 -0.0554 -0.2493 25107TIP3 H129944 5.443 2.294 22.274 -0.0827 1.2748 -0.1998 25107TIP3 H229945 5.583 2.279 22.220 -0.5112 -2.8191 -0.5071 25108TIP3 OH229946 9.338 3.371 21.697 -0.0291 0.1131 0.8537 25108TIP3 H129947 9.410 3.341 21.753 -1.6711 -1.2207 2.3735 25108TIP3 H229948 9.369 3.354 21.608 2.2626 1.3559 1.3387 25109TIP3 OH229949 7.599 3.264 0.318 -0.4500 0.3663 0.2999 25109TIP3 H129950 7.622 3.289 0.407 -0.3275 -0.4826 0.5151 25109TIP3 H229951 7.507 3.236 0.324 0.6642 -3.7823 1.1044 25110TIP3 OH229952 4.438 6.869 0.851 -0.4871 0.0025 0.3021 25110TIP3 H129953 4.378 6.939 0.876 -1.5798 -0.4741 -0.8332 25110TIP3 H229954 4.395 6.827 0.776 1.4004 -0.1946 -0.7346 25111TIP3 OH229955 11.356 10.982 20.571 -0.1335 -0.1248 0.0883 25111TIP3 H129956 11.390 11.056 20.520 1.5696 0.1337 1.4812 25111TIP3 H229957 11.364 10.907 20.512 -1.2666 0.6499 -1.1123 25112TIP3 OH229958 2.174 5.044 21.230 0.1300 0.4473 0.5041 25112TIP3 H129959 2.109 5.060 21.162 0.2557 0.5135 0.3989 25112TIP3 H229960 2.159 4.953 21.257 1.7903 -0.4713 -1.4580 25113TIP3 OH229961 9.871 5.362 0.888 -0.1405 -0.3606 0.2978 25113TIP3 H129962 9.853 5.455 0.881 -0.9133 -0.3166 2.2469 25113TIP3 H229963 9.794 5.326 0.931 -0.0123 -1.9835 -0.7447 25114TIP3 OH229964 2.945 2.121 1.574 0.1517 -0.2558 0.2908 25114TIP3 H129965 2.937 2.088 1.664 1.9721 -0.0856 0.5554 25114TIP3 H229966 2.948 2.216 1.583 -1.6990 -0.1243 -0.1650 25115TIP3 OH229967 5.173 5.560 20.180 0.0609 -0.0605 -0.4289 25115TIP3 H129968 5.209 5.478 20.213 2.1745 1.2306 0.7344 25115TIP3 H229969 5.148 5.541 20.090 0.4439 -1.9785 -0.1787 25116TIP3 OH229970 10.626 1.356 0.530 0.2522 0.4301 -0.0799 25116TIP3 H129971 10.681 1.429 0.502 1.0926 -0.7989 -1.8173 25116TIP3 H229972 10.687 1.291 0.563 -0.5289 0.6601 1.9574 25117TIP3 OH229973 9.788 5.885 21.521 -0.2799 -0.1637 -0.2304 25117TIP3 H129974 9.753 5.971 21.500 -1.1611 -0.4706 -0.0700 25117TIP3 H229975 9.809 5.846 21.435 3.1160 1.3488 -0.2564 25118TIP3 OH229976 0.048 1.380 21.731 -0.1102 -0.3356 -0.0251 25118TIP3 H129977 0.052 1.377 21.827 2.1871 0.8715 -0.0262 25118TIP3 H229978 0.018 1.469 21.711 1.2609 0.0680 -0.3998 25119TIP3 OH229979 10.864 10.815 21.769 0.0095 -0.1277 0.5929 25119TIP3 H129980 10.860 10.853 21.857 -1.6010 1.1958 -0.0104 25119TIP3 H229981 10.773 10.809 21.741 0.3299 -2.5961 -0.1736 25120TIP3 OH229982 6.467 8.116 2.258 0.3133 0.4158 -0.3212 25120TIP3 H129983 6.562 8.119 2.250 0.4266 -0.4244 0.5914 25120TIP3 H229984 6.446 8.024 2.271 -0.3788 0.8321 2.0233 25121TIP3 OH229985 3.287 8.578 3.027 -0.6578 -0.2234 -0.0930 25121TIP3 H129986 3.320 8.667 3.016 -0.6348 -0.0676 1.1408 25121TIP3 H229987 3.192 8.587 3.027 -0.7154 0.3058 3.3415 25122TIP3 OH229988 1.078 11.084 22.236 -0.4475 0.1039 -0.9853 25122TIP3 H129989 0.991 11.067 22.199 -0.3004 0.5443 -1.5423 25122TIP3 H229990 1.060 11.139 22.314 -0.6868 -0.0241 -0.9482 25123TIP3 OH229991 8.487 9.476 1.949 -0.1337 -0.1517 -0.0198 25123TIP3 H129992 8.509 9.563 1.913 1.3390 -0.8947 -1.0068 25123TIP3 H229993 8.486 9.418 1.873 0.3497 -1.2772 0.8097 25124TIP3 OH229994 5.673 3.798 19.453 -0.6052 -0.3178 0.2439 25124TIP3 H129995 5.645 3.747 19.530 0.2888 -0.2323 0.6346 25124TIP3 H229996 5.591 3.833 19.418 -1.6199 -3.9403 -1.4931 25125TIP3 OH229997 3.663 5.189 0.740 -0.5625 0.1717 0.1978 25125TIP3 H129998 3.754 5.218 0.752 -0.3058 0.1921 -1.5289 25125TIP3 H229999 3.665 5.096 0.763 -0.2716 0.3330 0.8602 25126TIP3 OH230000 1.660 4.587 20.724 0.4582 0.3043 0.3017 25126TIP3 H130001 1.665 4.624 20.636 -2.2145 -1.0665 -0.5455 25126TIP3 H230002 1.693 4.498 20.715 -2.6075 -0.9142 -0.1561 25127TIP3 OH230003 5.836 0.864 21.741 -0.5728 -0.1651 -0.4134 25127TIP3 H130004 5.816 0.881 21.833 -0.8269 0.2472 -0.5392 25127TIP3 H230005 5.772 0.917 21.693 0.2744 0.5117 -0.8297 25128TIP3 OH230006 11.019 4.728 1.264 0.1296 -0.5358 0.2369 25128TIP3 H130007 11.011 4.701 1.173 0.6712 -0.2217 0.0865 25128TIP3 H230008 11.107 4.765 1.270 -0.1290 0.0170 0.7362 25129TIP3 OH230009 2.922 3.853 4.065 0.1132 -0.1778 -0.5681 25129TIP3 H130010 2.916 3.766 4.025 1.8043 0.3358 -2.0914 25129TIP3 H230011 2.867 3.909 4.009 0.6012 0.0927 -0.7861 25130TIP3 OH230012 8.441 1.573 0.912 0.3462 -0.0434 -0.2418 25130TIP3 H130013 8.488 1.629 0.974 0.2625 -2.6134 2.3488 25130TIP3 H230014 8.366 1.625 0.885 2.5834 2.7690 -1.5953 25131TIP3 OH230015 1.438 10.943 3.502 -0.1227 -0.6178 -0.4486 25131TIP3 H130016 1.533 10.939 3.513 -0.2148 -2.1835 0.0419 25131TIP3 H230017 1.414 11.030 3.533 0.8762 -1.0750 1.8348 25132TIP3 OH230018 10.949 5.005 0.403 0.0720 0.6343 -0.1475 25132TIP3 H130019 10.887 4.933 0.415 1.4534 -0.3848 1.1884 25132TIP3 H230020 10.970 5.003 0.309 -1.2051 0.4499 -0.4594 25133TIP3 OH230021 3.468 0.570 0.723 -0.2373 0.0120 -0.3469 25133TIP3 H130022 3.462 0.535 0.812 -3.3063 1.5915 0.2150 25133TIP3 H230023 3.506 0.657 0.733 1.0691 -0.4780 -0.8556 25134TIP3 OH230024 1.980 3.850 1.379 0.8358 0.7138 -0.4442 25134TIP3 H130025 2.050 3.794 1.413 -0.4962 -1.1406 -0.5935 25134TIP3 H230026 1.911 3.789 1.354 -1.0953 2.4857 0.2645 25135TIP3 OH230027 4.948 3.118 0.219 -0.0746 0.0756 -0.3177 25135TIP3 H130028 5.041 3.133 0.202 -0.5277 5.1992 0.2321 25135TIP3 H230029 4.910 3.101 0.132 0.9393 1.8404 -1.1682 25136TIP3 OH230030 1.766 10.769 0.811 0.0098 -0.0843 -0.3140 25136TIP3 H130031 1.769 10.863 0.791 -1.0658 -0.2525 -1.3350 25136TIP3 H230032 1.736 10.728 0.731 -2.4376 -1.0003 0.9618 25137TIP3 OH230033 7.479 4.736 1.280 -0.2237 0.5392 0.3301 25137TIP3 H130034 7.528 4.655 1.268 2.8940 1.9730 2.2244 25137TIP3 H230035 7.544 4.805 1.273 -2.9350 3.1888 -2.7570 25138TIP3 OH230036 2.810 10.394 2.121 -0.0673 -0.1280 -0.0605 25138TIP3 H130037 2.818 10.476 2.072 0.4315 -0.5947 -0.7744 25138TIP3 H230038 2.860 10.409 2.201 -2.3704 1.2937 1.2248 25139TIP3 OH230039 6.636 9.912 2.000 -0.2340 0.1988 0.3008 25139TIP3 H130040 6.673 9.990 2.041 -1.4464 0.3139 1.2439 25139TIP3 H230041 6.551 9.941 1.965 -1.0705 -0.8481 1.3719 25140TIP3 OH230042 1.478 4.866 21.624 0.2252 0.2441 -0.1349 25140TIP3 H130043 1.507 4.944 21.576 -0.7641 -0.7827 -2.5507 25140TIP3 H230044 1.551 4.805 21.619 -0.0164 -0.0053 -0.7077 25141TIP3 OH230045 4.829 2.709 1.881 0.1635 0.1670 -0.0441 25141TIP3 H130046 4.839 2.649 1.955 -0.2607 -0.4418 -0.4707 25141TIP3 H230047 4.813 2.652 1.806 -0.4756 0.8234 -0.4216 25142TIP3 OH230048 6.251 8.613 22.092 0.2454 -1.2296 -0.3450 25142TIP3 H130049 6.235 8.656 22.009 -0.3319 3.6001 1.9460 25142TIP3 H230050 6.179 8.552 22.103 -2.4702 1.5556 -1.4031 25143TIP3 OH230051 3.923 7.147 3.921 -0.0536 -0.1213 0.0843 25143TIP3 H130052 3.974 7.228 3.920 -0.8732 0.4121 -0.4325 25143TIP3 H230053 3.834 7.175 3.898 -0.4103 -1.1299 0.1855 25144TIP3 OH230054 7.227 3.014 0.724 -0.9235 -0.5495 0.1389 25144TIP3 H130055 7.143 3.046 0.691 -1.0220 0.0521 0.9418 25144TIP3 H230056 7.292 3.048 0.662 -1.1957 -0.2880 -0.0060 25145TIP3 OH230057 5.295 11.389 19.535 -0.1602 -0.8580 0.3829 25145TIP3 H130058 5.242 11.359 19.460 -1.1870 -0.7199 1.0361 25145TIP3 H230059 5.327 11.308 19.575 -0.1233 -0.9567 0.1560 25146TIP3 OH230060 3.842 8.117 20.563 0.1020 -0.1805 0.7564 25146TIP3 H130061 3.883 8.145 20.645 0.3180 -1.5176 1.1409 25146TIP3 H230062 3.905 8.143 20.495 0.7875 -0.6617 1.1848 25147TIP3 OH230063 4.529 2.816 21.446 0.2097 0.1358 0.0823 25147TIP3 H130064 4.502 2.732 21.409 2.0171 -0.0775 -0.8683 25147TIP3 H230065 4.613 2.835 21.404 0.5191 1.7430 1.3224 25148TIP3 OH230066 2.671 8.474 1.073 -0.1317 0.7355 0.1059 25148TIP3 H130067 2.597 8.488 1.014 -0.1515 -0.0538 -0.0571 25148TIP3 H230068 2.748 8.500 1.022 -0.1274 -0.1500 -0.3453 25149TIP3 OH230069 4.628 1.352 1.551 -0.4575 0.6586 -0.4139 25149TIP3 H130070 4.628 1.331 1.645 -1.1050 0.2424 -0.5052 25149TIP3 H230071 4.548 1.313 1.517 -1.0672 2.1659 -0.8314 25150TIP3 OH230072 10.315 3.933 1.892 0.7280 0.3731 0.1749 25150TIP3 H130073 10.370 3.868 1.935 2.2985 -0.0217 -2.2504 25150TIP3 H230074 10.377 3.993 1.850 -0.6928 1.2865 -0.7101 25151TIP3 OH230075 1.059 6.731 20.851 -0.3319 -0.0554 0.1797 25151TIP3 H130076 1.061 6.749 20.945 1.8554 -1.6394 0.5155 25151TIP3 H230077 1.123 6.792 20.814 -0.2639 -0.2907 -0.0964 25152TIP3 OH230078 7.644 2.784 0.980 -0.1139 -0.5077 -0.0611 25152TIP3 H130079 7.612 2.696 0.999 -0.9014 -0.0472 0.8080 25152TIP3 H230080 7.620 2.799 0.888 -1.0670 -0.7449 0.1421 25153TIP3 OH230081 11.431 7.267 2.588 -0.1402 0.0443 -0.0158 25153TIP3 H130082 11.511 7.292 2.542 0.0771 0.0781 0.3764 25153TIP3 H230083 11.396 7.350 2.622 -0.9872 0.1945 -1.1956 25154TIP3 OH230084 1.546 4.256 21.784 -0.6962 0.8733 -0.1324 25154TIP3 H130085 1.476 4.281 21.844 -1.9716 -0.2414 -1.0853 25154TIP3 H230086 1.549 4.160 21.790 -0.4675 0.7845 -1.4107 25155TIP3 OH230087 7.304 2.526 0.716 0.0007 0.1119 -0.4044 25155TIP3 H130088 7.245 2.602 0.717 1.8913 1.6550 0.2634 25155TIP3 H230089 7.362 2.542 0.642 0.0913 -0.9946 -0.5855 25156TIP3 OH230090 6.034 0.872 22.171 0.1748 0.0120 0.0635 25156TIP3 H130091 6.014 0.911 22.256 -0.4779 -0.8027 0.2938 25156TIP3 H230092 5.948 0.851 22.133 0.4927 -0.7796 -0.2453 25157TIP3 OH230093 4.854 7.980 1.262 -1.0408 -0.2487 0.0738 25157TIP3 H130094 4.936 7.934 1.242 0.1521 0.3479 3.0732 25157TIP3 H230095 4.864 8.066 1.221 0.1279 0.0045 0.8243 25158TIP3 OH230096 3.040 0.924 3.741 -0.5710 -0.0965 -0.7833 25158TIP3 H130097 3.117 0.896 3.692 0.1084 1.4557 -0.6425 25158TIP3 H230098 3.029 1.016 3.720 -0.8988 0.3545 1.1268 25159TIP3 OH230099 3.343 8.508 20.217 0.2136 0.2186 -0.9678 25159TIP3 H130100 3.341 8.491 20.312 0.6627 -0.6088 -1.0950 25159TIP3 H230101 3.322 8.601 20.209 -0.0335 0.2531 -0.0667 25160TIP3 OH230102 1.476 2.116 3.556 1.2284 0.4969 -0.1239 25160TIP3 H130103 1.473 2.101 3.650 -0.2199 1.1964 -0.0356 25160TIP3 H230104 1.517 2.202 3.547 -2.1120 2.2765 0.1681 25161TIP3 OH230105 8.167 0.791 21.721 0.1129 0.2153 0.4913 25161TIP3 H130106 8.104 0.767 21.653 -0.3084 1.3029 0.4949 25161TIP3 H230107 8.200 0.707 21.753 -0.3618 -0.3316 -0.4122 25162TIP3 OH230108 9.833 1.403 19.406 -0.8521 0.3961 0.1441 25162TIP3 H130109 9.852 1.483 19.454 -0.4802 -1.1357 2.8092 25162TIP3 H230110 9.739 1.407 19.389 -1.3159 0.4200 2.3819 25163TIP3 OH230111 7.527 8.884 20.644 0.2202 -0.0239 0.3607 25163TIP3 H130112 7.477 8.956 20.682 0.7681 -0.4609 2.0004 25163TIP3 H230113 7.461 8.825 20.608 -0.3859 0.0360 1.3411 25164TIP3 OH230114 3.086 9.582 0.922 -0.2196 -0.3275 0.4025 25164TIP3 H130115 3.059 9.498 0.958 2.1324 -0.4643 2.0900 25164TIP3 H230116 3.173 9.566 0.886 -0.8534 0.7845 -1.8306 25165TIP3 OH230117 3.229 10.176 21.995 -0.1800 -0.4276 -0.2057 25165TIP3 H130118 3.191 10.118 21.929 -1.1040 1.0424 -1.0102 25165TIP3 H230119 3.164 10.245 22.007 1.5096 1.2683 -0.3847 25166TIP3 OH230120 1.701 3.501 19.713 0.5791 0.2170 -0.2970 25166TIP3 H130121 1.784 3.546 19.695 0.3917 0.1352 -1.3764 25166TIP3 H230122 1.678 3.458 19.632 -2.2364 3.0034 -1.2001 25167TIP3 OH230123 1.060 8.607 0.084 -0.2490 0.0110 -0.4225 25167TIP3 H130124 1.062 8.700 0.104 0.2721 0.3336 -1.8915 25167TIP3 H230125 1.139 8.592 0.032 0.2124 -1.4621 0.6236 25168TIP3 OH230126 4.553 4.618 20.836 -0.1540 -0.2325 -1.0259 25168TIP3 H130127 4.550 4.713 20.844 0.6432 -0.2564 -0.2452 25168TIP3 H230128 4.483 4.586 20.893 0.5725 -0.1503 -0.0654 25169TIP3 OH230129 9.490 1.916 0.028 1.0610 -0.0641 -0.2203 25169TIP3 H130130 9.570 1.896 0.077 1.8901 1.4099 -0.9223 25169TIP3 H230131 9.488 2.011 0.023 -0.2599 -0.1111 -1.0205 25170TIP3 OH230132 9.793 10.202 20.090 0.3611 -0.6705 -0.3672 25170TIP3 H130133 9.703 10.203 20.124 -0.2260 1.4263 -1.7867 25170TIP3 H230134 9.828 10.117 20.118 -2.6168 -2.3481 -1.2062 25171TIP3 OH230135 4.339 3.386 1.818 -0.2626 -0.6193 0.3096 25171TIP3 H130136 4.266 3.326 1.804 -0.7399 -0.1585 0.7553 25171TIP3 H230137 4.404 3.335 1.865 -0.6369 -0.8037 0.6278 25172TIP3 OH230138 10.152 1.621 19.854 -0.5172 -0.0644 0.0463 25172TIP3 H130139 10.077 1.626 19.796 -1.4761 1.4244 1.3431 25172TIP3 H230140 10.115 1.608 19.941 0.8439 -1.3110 0.4922 25173TIP3 OH230141 2.243 2.265 20.309 -0.0565 0.2042 0.0054 25173TIP3 H130142 2.232 2.245 20.402 1.4205 0.8668 0.3546 25173TIP3 H230143 2.202 2.192 20.263 0.3866 -0.8156 1.1902 25174TIP3 OH230144 8.109 1.656 0.095 0.0932 0.3800 0.2908 25174TIP3 H130145 8.125 1.678 0.187 2.0655 2.7546 -0.4916 25174TIP3 H230146 8.040 1.717 0.068 1.0445 1.2304 -0.2952 25175TIP3 OH230147 8.153 2.686 2.133 -0.1356 -0.4125 -0.0363 25175TIP3 H130148 8.132 2.779 2.143 -3.5457 -0.9911 -0.6635 25175TIP3 H230149 8.212 2.682 2.058 -1.1289 1.1210 -0.9234 25176TIP3 OH230150 0.579 9.353 20.235 -0.2204 0.3293 0.1589 25176TIP3 H130151 0.524 9.276 20.250 -0.0952 0.5199 1.7722 25176TIP3 H230152 0.517 9.426 20.227 -0.2793 0.2614 -0.0090 25177TIP3 OH230153 11.001 10.592 3.095 -0.2937 0.2727 -0.3916 25177TIP3 H130154 10.948 10.549 3.161 -0.6789 0.6337 -0.4605 25177TIP3 H230155 11.024 10.522 3.033 -0.7599 0.1297 -0.4058 25178TIP3 OH230156 11.514 0.990 0.869 0.1811 0.2630 0.1153 25178TIP3 H130157 11.570 0.951 0.937 3.2875 2.6778 -0.7982 25178TIP3 H230158 11.500 0.919 0.806 1.5799 -0.6941 0.8104 25179TIP3 OH230159 8.265 1.219 20.099 -0.4282 0.0775 0.0835 25179TIP3 H130160 8.214 1.176 20.030 1.8471 -1.0692 -0.9636 25179TIP3 H230161 8.227 1.186 20.180 -1.9904 0.0505 -0.6079 25180TIP3 OH230162 2.256 5.988 3.371 -0.2017 -0.4601 -0.2200 25180TIP3 H130163 2.304 5.912 3.338 1.7355 0.4519 0.3371 25180TIP3 H230164 2.303 6.063 3.334 -1.5563 0.4849 -0.0690 25181TIP3 OH230165 10.371 2.536 1.000 -0.4524 -0.2264 0.1247 25181TIP3 H130166 10.316 2.486 0.940 -0.4196 0.8649 -0.8531 25181TIP3 H230167 10.350 2.502 1.086 0.1032 -2.4198 -0.5488 25182TIP3 OH230168 5.966 7.376 19.653 0.9259 -0.2623 -0.5115 25182TIP3 H130169 5.898 7.335 19.599 0.1460 -2.2833 1.8281 25182TIP3 H230170 5.929 7.377 19.741 3.8376 -1.2179 0.8346 25183TIP3 OH230171 4.520 9.911 0.318 -0.3693 0.3438 0.3767 25183TIP3 H130172 4.571 9.978 0.273 -0.5404 2.3272 2.8821 25183TIP3 H230173 4.438 9.905 0.268 0.3534 0.6733 -0.8866 25184TIP3 OH230174 6.489 6.857 2.093 0.5551 -0.1304 -0.2820 25184TIP3 H130175 6.488 6.923 2.162 1.2269 1.0774 -1.3636 25184TIP3 H230176 6.397 6.833 2.082 0.4818 -0.7059 1.3274 25185TIP3 OH230177 6.429 3.267 2.763 0.4928 0.6331 0.0247 25185TIP3 H130178 6.425 3.341 2.824 -0.9701 0.3473 0.3099 25185TIP3 H230179 6.423 3.307 2.676 0.1048 0.8905 0.1644 25186TIP3 OH230180 8.389 2.361 0.660 0.8936 -0.2718 -0.1595 25186TIP3 H130181 8.317 2.344 0.599 0.6286 -0.5299 0.2262 25186TIP3 H230182 8.439 2.431 0.618 -0.2532 0.7506 0.1203 25187TIP3 OH230183 7.937 7.261 1.011 0.6526 0.7475 0.1096 25187TIP3 H130184 8.020 7.224 1.042 0.0735 -1.1744 -0.4640 25187TIP3 H230185 7.957 7.298 0.925 0.7682 -0.5508 -0.4498 25188TIP3 OH230186 10.768 0.204 3.169 -0.1359 0.5526 -0.3407 25188TIP3 H130187 10.766 0.238 3.259 -0.1575 -0.8325 0.2077 25188TIP3 H230188 10.854 0.163 3.161 -0.2093 0.5006 -0.8922 25189TIP3 OH230189 7.206 9.191 0.458 0.3039 -0.5062 0.3880 25189TIP3 H130190 7.236 9.224 0.373 -0.3772 0.2559 0.4354 25189TIP3 H230191 7.187 9.098 0.442 2.8071 -1.1036 0.3988 25190TIP3 OH230192 0.797 8.536 3.199 0.4097 -0.1660 0.2832 25190TIP3 H130193 0.831 8.620 3.229 0.5910 -0.3733 0.6666 25190TIP3 H230194 0.759 8.496 3.278 -1.5510 0.4403 -0.2930 25191TIP3 OH230195 5.465 9.131 20.767 0.1600 -0.3844 0.4441 25191TIP3 H130196 5.536 9.138 20.831 0.4088 0.6537 0.0646 25191TIP3 H230197 5.510 9.108 20.685 0.1592 0.9436 0.0477 25192TIP3 OH230198 9.525 1.350 0.907 -0.2670 0.0122 -0.3302 25192TIP3 H130199 9.612 1.359 0.868 -0.3823 0.3772 -0.5049 25192TIP3 H230200 9.507 1.256 0.902 0.9841 -0.3830 1.6063 25193TIP3 OH230201 2.420 1.843 20.642 0.1917 0.2011 0.0542 25193TIP3 H130202 2.470 1.816 20.719 0.6228 0.6343 -0.0647 25193TIP3 H230203 2.484 1.843 20.571 -0.5976 -2.0143 -0.7243 25194TIP3 OH230204 6.338 4.623 0.043 -0.1332 0.0801 -0.2678 25194TIP3 H130205 6.306 4.696 -0.011 0.0605 0.4807 0.1577 25194TIP3 H230206 6.367 4.664 0.124 -1.0602 -0.5928 0.4255 25195TIP3 OH230207 5.661 5.199 20.417 -0.1568 -0.3600 0.3739 25195TIP3 H130208 5.605 5.260 20.369 -1.2917 -1.0325 0.8193 25195TIP3 H230209 5.720 5.163 20.350 1.2817 1.9600 0.2617 25196TIP3 OH230210 1.885 11.370 19.100 -0.4640 0.4147 -0.1170 25196TIP3 H130211 1.901 11.454 19.145 0.3038 0.0178 0.3722 25196TIP3 H230212 1.905 11.388 19.008 -1.5249 1.0934 -0.2311 25197TIP3 OH230213 11.464 7.687 2.501 -0.3835 -0.0021 -0.1782 25197TIP3 H130214 11.491 7.678 2.410 -0.3791 -1.4141 -0.0581 25197TIP3 H230215 11.543 7.665 2.551 -0.4907 0.3916 0.1689 25198TIP3 OH230216 5.050 1.945 3.044 -0.3226 -0.1330 0.2362 25198TIP3 H130217 4.979 1.925 3.106 0.2537 -1.0516 0.6227 25198TIP3 H230218 5.019 2.022 2.996 -0.6637 0.8055 1.8636 25199TIP3 OH230219 4.018 0.729 2.883 0.3101 0.0978 -0.1722 25199TIP3 H130220 4.056 0.647 2.914 -1.1528 -0.0644 1.3751 25199TIP3 H230221 4.024 0.787 2.959 1.5112 1.5225 -1.3083 25200TIP3 OH230222 5.225 6.676 2.048 0.2395 -0.1780 -0.0387 25200TIP3 H130223 5.146 6.638 2.085 -1.4279 0.8040 -2.3207 25200TIP3 H230224 5.266 6.605 1.998 0.2126 -0.3983 0.2529 25201TIP3 OH230225 3.209 6.835 1.476 -0.7941 -0.1624 0.0852 25201TIP3 H130226 3.271 6.837 1.549 -1.1954 -1.9977 0.5472 25201TIP3 H230227 3.145 6.903 1.497 -0.0836 0.3409 0.6711 25202TIP3 OH230228 7.840 2.674 0.188 -0.1921 0.1689 0.1127 25202TIP3 H130229 7.875 2.647 0.103 2.4757 -0.8979 1.4438 25202TIP3 H230230 7.912 2.662 0.249 -1.8476 1.4101 2.4900 25203TIP3 OH230231 4.781 4.043 3.340 0.3177 -0.5842 -0.4266 25203TIP3 H130232 4.738 3.957 3.337 2.2805 -1.7157 1.2199 25203TIP3 H230233 4.832 4.042 3.421 2.6540 1.0218 -1.7441 25204TIP3 OH230234 10.557 0.348 2.623 -0.4929 0.4087 0.6903 25204TIP3 H130235 10.496 0.311 2.687 -1.3075 1.4700 0.5615 25204TIP3 H230236 10.507 0.352 2.541 -0.1248 0.9161 0.4823 25205TIP3 OH230237 2.935 0.713 19.657 -0.1163 0.3032 0.3383 25205TIP3 H130238 2.999 0.685 19.591 0.3541 0.3367 0.7657 25205TIP3 H230239 2.967 0.674 19.739 -0.8557 0.0095 0.4933 25206TIP3 OH230240 4.724 3.068 18.794 -0.0605 -0.4351 0.0040 25206TIP3 H130241 4.710 3.134 18.862 0.8235 2.0487 -2.0621 25206TIP3 H230242 4.817 3.048 18.798 -0.0572 -0.4861 -0.3087 25207TIP3 OH230243 6.837 10.782 2.704 0.3937 -0.0524 0.0523 25207TIP3 H130244 6.916 10.734 2.677 1.4352 0.7038 1.5823 25207TIP3 H230245 6.814 10.745 2.789 -0.2769 0.4497 0.0956 25208TIP3 OH230246 6.085 3.602 21.419 0.2080 0.6228 -0.3000 25208TIP3 H130247 6.001 3.631 21.455 0.2802 0.4921 -0.0227 25208TIP3 H230248 6.071 3.510 21.397 0.7785 0.1181 1.3334 25209TIP3 OH230249 10.528 8.342 21.357 -0.4580 0.0836 0.1294 25209TIP3 H130250 10.481 8.278 21.411 -0.6402 0.3834 0.3330 25209TIP3 H230251 10.473 8.353 21.280 -0.1006 -0.4952 -0.2181 25210TIP3 OH230252 10.550 10.489 3.087 -1.0180 -0.2337 -0.2442 25210TIP3 H130253 10.602 10.551 3.139 -0.5756 -1.7724 1.2501 25210TIP3 H230254 10.510 10.542 3.018 -0.3682 1.6301 0.7586 25211TIP3 OH230255 8.649 2.152 3.410 -0.2338 -0.0349 -0.4742 25211TIP3 H130256 8.558 2.135 3.384 -1.0269 3.5144 -0.4838 25211TIP3 H230257 8.650 2.139 3.504 -0.9844 0.6544 -0.3595 25212TIP3 OH230258 7.881 8.364 21.002 -0.1930 -0.2757 -0.2721 25212TIP3 H130259 7.815 8.425 21.033 0.8570 -0.1724 1.9270 25212TIP3 H230260 7.962 8.392 21.046 0.9518 -1.4518 -1.5286 25213TIP3 OH230261 0.519 8.948 20.514 -0.2416 0.2577 0.1690 25213TIP3 H130262 0.430 8.936 20.548 -0.3364 -0.5535 -0.3352 25213TIP3 H230263 0.528 9.043 20.503 -1.3081 0.2996 -0.4716 25214TIP3 OH230264 1.555 9.443 1.566 -0.1814 -0.3099 -0.1356 25214TIP3 H130265 1.499 9.409 1.495 -0.2245 0.4055 -0.4484 25214TIP3 H230266 1.577 9.531 1.538 1.9193 -0.9121 -0.5030 25215TIP3 OH230267 8.346 10.778 3.123 0.3032 0.2258 -0.2395 25215TIP3 H130268 8.438 10.795 3.140 1.1068 -2.8402 -0.8571 25215TIP3 H230269 8.301 10.803 3.204 1.9377 0.0570 0.7618 25216TIP3 OH230270 9.162 9.066 0.391 0.7312 0.5461 0.0941 25216TIP3 H130271 9.191 9.086 0.480 1.3602 0.1311 -0.0163 25216TIP3 H230272 9.224 9.001 0.359 -0.0939 -0.0786 -0.2822 25217TIP3 OH230273 9.864 10.539 19.874 -0.0958 1.1340 -0.6296 25217TIP3 H130274 9.779 10.502 19.897 -0.7438 1.8870 -1.6879 25217TIP3 H230275 9.899 10.574 19.956 0.8089 -2.1733 0.5552 25218TIP3 OH230276 1.936 8.385 19.873 -0.3431 -0.5946 0.8601 25218TIP3 H130277 2.012 8.418 19.922 0.9892 -0.6342 -1.0865 25218TIP3 H230278 1.866 8.446 19.895 0.4971 0.0056 1.9824 25219TIP3 OH230279 8.374 5.110 2.329 -0.5842 -0.4300 0.1253 25219TIP3 H130280 8.288 5.153 2.331 -0.2994 0.2037 -0.7503 25219TIP3 H230281 8.405 5.115 2.419 -1.5342 -0.8121 0.4870 25220TIP3 OH230282 11.484 7.926 1.999 0.1239 -0.2864 0.3132 25220TIP3 H130283 11.391 7.920 1.977 0.0645 -3.0173 0.9947 25220TIP3 H230284 11.528 7.872 1.933 1.1957 0.5756 0.2950 25221TIP3 OH230285 3.033 0.303 1.440 0.7627 -0.2434 0.5640 25221TIP3 H130286 3.127 0.283 1.440 0.5520 -1.2972 1.2299 25221TIP3 H230287 3.010 0.309 1.532 0.5778 2.1363 0.4168 25222TIP3 OH230288 10.367 8.763 0.908 0.5158 0.0208 0.5670 25222TIP3 H130289 10.446 8.752 0.960 1.0660 -2.4254 -0.6693 25222TIP3 H230290 10.383 8.714 0.828 -1.6341 0.8246 -0.4533 25223TIP3 OH230291 3.832 2.179 20.450 -0.0710 0.3258 -0.1876 25223TIP3 H130292 3.843 2.110 20.384 1.1672 1.8616 -1.6766 25223TIP3 H230293 3.748 2.219 20.429 0.2238 0.6750 -0.7166 25224TIP3 OH230294 0.705 9.370 0.069 -0.0764 -0.0050 0.2629 25224TIP3 H130295 0.702 9.279 0.041 1.0957 0.3139 -0.9783 25224TIP3 H230296 0.663 9.418 -0.003 -1.3160 0.4020 1.2105 25225TIP3 OH230297 6.499 0.168 21.941 -0.2389 0.2032 0.1637 25225TIP3 H130298 6.482 0.075 21.957 1.6200 -0.2319 -0.1473 25225TIP3 H230299 6.574 0.188 21.998 1.2697 0.7266 -1.9021 25226TIP3 OH230300 11.025 0.266 22.467 -0.3166 0.4185 0.0075 25226TIP3 H130301 11.052 0.177 22.443 2.3172 1.7838 -2.8283 25226TIP3 H230302 10.962 0.291 22.399 1.0486 1.5461 -0.9276 25227TIP3 OH230303 9.352 9.679 0.560 0.2147 0.0166 0.0839 25227TIP3 H130304 9.265 9.714 0.540 1.2994 1.8753 -1.8848 25227TIP3 H230305 9.359 9.601 0.505 -0.6446 -0.9329 1.2640 25228TIP3 OH230306 8.172 8.830 21.351 -0.1382 0.3919 -0.5026 25228TIP3 H130307 8.093 8.860 21.396 -1.0490 1.0383 -2.4287 25228TIP3 H230308 8.182 8.739 21.380 -0.7339 0.7259 0.8639 25229TIP3 OH230309 4.062 9.631 0.109 0.1063 0.4356 -0.4203 25229TIP3 H130310 4.140 9.612 0.161 -1.5024 1.8846 2.8096 25229TIP3 H230311 4.051 9.554 0.053 3.5252 -0.0027 -0.7360 25230TIP3 OH230312 5.691 10.379 19.759 0.3566 0.2091 0.1714 25230TIP3 H130313 5.769 10.370 19.704 1.8374 0.2923 2.1512 25230TIP3 H230314 5.721 10.431 19.834 -1.6555 0.3743 0.9054 25231TIP3 OH230315 5.947 5.117 19.958 0.1357 -0.2043 -0.2715 25231TIP3 H130316 5.895 5.128 19.878 -1.9398 1.3291 1.1914 25231TIP3 H230317 6.009 5.189 19.956 -1.3003 1.1115 0.4368 25232TIP3 OH230318 4.324 6.067 19.310 0.3784 0.2684 -0.2478 25232TIP3 H130319 4.272 6.039 19.235 0.4443 1.0355 -0.5861 25232TIP3 H230320 4.388 5.996 19.323 -0.6006 -0.5834 0.0515 25233TIP3 OH230321 8.829 4.954 2.275 0.0163 -0.2018 -0.2097 25233TIP3 H130322 8.771 5.018 2.234 1.9473 2.9683 1.6271 25233TIP3 H230323 8.901 4.943 2.213 -0.3322 -0.6248 -0.5411 25234TIP3 OH230324 4.411 1.672 21.053 -0.0485 -0.0257 0.0042 25234TIP3 H130325 4.352 1.712 20.989 1.0418 -2.4241 -2.7109 25234TIP3 H230326 4.356 1.610 21.101 -0.5063 0.4729 0.1325 25235TIP3 OH230327 1.528 1.929 19.867 0.6810 0.1807 0.5507 25235TIP3 H130328 1.561 1.994 19.929 -2.0591 1.4770 0.8328 25235TIP3 H230329 1.471 1.873 19.920 1.5708 -1.3466 -0.0567 25236TIP3 OH230330 2.022 7.548 1.289 -0.2680 -0.1590 -0.1525 25236TIP3 H130331 1.936 7.525 1.252 -0.8303 0.0102 1.0068 25236TIP3 H230332 2.028 7.643 1.276 -0.6408 -0.0351 0.5040 25237TIP3 OH230333 3.978 11.356 19.366 0.0500 0.0199 -0.2370 25237TIP3 H130334 3.908 11.420 19.358 0.8112 0.7863 -0.9893 25237TIP3 H230335 4.015 11.372 19.453 -0.9993 -0.7319 0.3806 25238TIP3 OH230336 6.944 4.001 2.878 -0.0307 -0.1441 0.3043 25238TIP3 H130337 6.942 4.051 2.796 -1.7508 1.3659 1.1702 25238TIP3 H230338 6.857 3.960 2.883 0.1866 -0.5278 1.1748 25239TIP3 OH230339 5.449 11.125 3.245 0.0117 0.5807 0.8657 25239TIP3 H130340 5.445 11.155 3.335 1.0749 -0.1277 1.1669 25239TIP3 H230341 5.388 11.182 3.198 1.7450 3.0914 1.4238 25240TIP3 OH230342 8.089 5.168 0.727 0.1818 -0.5067 -0.1419 25240TIP3 H130343 8.010 5.221 0.719 0.1333 -0.5344 0.1463 25240TIP3 H230344 8.095 5.120 0.645 -0.5304 -1.1050 0.1439 25241TIP3 OH230345 5.276 0.119 3.281 0.0022 -0.4066 -0.7735 25241TIP3 H130346 5.333 0.176 3.229 0.0068 -1.3862 -1.8945 25241TIP3 H230347 5.309 0.031 3.265 -0.4937 -0.7993 0.2938 25242TIP3 OH230348 9.134 9.815 2.442 -0.3898 -0.2171 -0.1293 25242TIP3 H130349 9.078 9.803 2.364 0.1232 -0.1980 -0.5062 25242TIP3 H230350 9.076 9.797 2.516 -0.9258 -0.0962 -0.5101 25243TIP3 OH230351 11.194 10.250 1.845 0.0449 0.3482 -0.4141 25243TIP3 H130352 11.165 10.295 1.766 -1.5478 1.1866 0.5963 25243TIP3 H230353 11.113 10.230 1.893 0.2997 -5.5408 -1.6559 25244TIP3 OH230354 5.839 1.403 20.338 0.2929 -0.6269 0.0091 25244TIP3 H130355 5.858 1.309 20.335 2.8456 -0.1980 0.6094 25244TIP3 H230356 5.917 1.442 20.377 -0.8029 1.7443 -0.0172 25245TIP3 OH230357 0.382 0.344 0.290 -0.4316 0.1302 0.8709 25245TIP3 H130358 0.305 0.316 0.240 -0.8866 1.5534 0.7303 25245TIP3 H230359 0.453 0.344 0.226 -0.0336 -2.1432 1.2119 25246TIP3 OH230360 6.037 6.957 0.357 0.2829 0.1007 -0.0488 25246TIP3 H130361 6.002 6.869 0.346 1.2316 -0.3544 0.4777 25246TIP3 H230362 6.130 6.949 0.337 0.4199 0.9396 0.2094 25247TIP3 OH230363 5.361 2.449 0.092 0.0895 0.2748 0.2932 25247TIP3 H130364 5.432 2.482 0.036 0.1832 1.6285 1.1702 25247TIP3 H230365 5.369 2.499 0.173 1.5066 -3.3048 2.5793 25248TIP3 OH230366 8.936 1.738 3.140 0.3139 -0.0631 0.4046 25248TIP3 H130367 9.003 1.682 3.100 0.3797 -0.1967 0.7003 25248TIP3 H230368 8.941 1.820 3.090 1.2412 0.2153 0.9339 25249TIP3 OH230369 10.050 8.131 1.737 -0.3665 0.1111 -0.0155 25249TIP3 H130370 10.009 8.103 1.818 0.2261 0.6370 0.4820 25249TIP3 H230371 9.995 8.096 1.668 -0.2825 -1.2642 0.5899 25250TIP3 OH230372 11.420 10.953 1.078 0.0070 0.3494 -0.6591 25250TIP3 H130373 11.355 11.009 1.037 -0.7092 1.1772 1.4770 25250TIP3 H230374 11.374 10.912 1.152 1.4843 -0.2630 -0.0264 25251TIP3 OH230375 6.687 1.261 21.475 0.5859 0.0122 0.1809 25251TIP3 H130376 6.779 1.265 21.450 0.0123 1.3088 -2.0318 25251TIP3 H230377 6.644 1.217 21.401 -0.6272 -0.2684 1.0215 25252TIP3 OH230378 5.362 8.841 0.354 0.5160 -0.6062 0.3393 25252TIP3 H130379 5.287 8.892 0.386 0.0577 -0.7654 -0.4640 25252TIP3 H230380 5.432 8.905 0.346 -0.1239 -0.0315 -0.9028 25253TIP3 OH230381 4.072 1.816 0.771 0.2121 0.0273 0.4445 25253TIP3 H130382 4.063 1.804 0.866 0.4174 -0.0710 0.4530 25253TIP3 H230383 4.013 1.889 0.750 2.0210 1.7524 1.0542 25254TIP3 OH230384 4.335 1.963 0.372 -0.1481 -0.2690 -0.2040 25254TIP3 H130385 4.428 1.940 0.380 0.0303 0.1837 -0.9111 25254TIP3 H230386 4.335 2.052 0.337 -0.8456 -0.6905 -1.3392 25255TIP3 OH230387 10.453 2.696 0.478 -0.7035 0.4980 0.0153 25255TIP3 H130388 10.396 2.662 0.547 -1.2202 0.7621 -0.2753 25255TIP3 H230389 10.463 2.623 0.417 -0.5271 0.3736 0.1916 25256TIP3 OH230390 0.244 7.125 18.493 0.3585 0.0736 -0.2133 25256TIP3 H130391 0.173 7.062 18.483 1.2035 -1.0452 0.5871 25256TIP3 H230392 0.321 7.081 18.458 1.2006 0.1609 1.4076 25257TIP3 OH230393 5.450 2.734 3.351 0.2953 -0.1416 0.1906 25257TIP3 H130394 5.538 2.725 3.388 -0.4760 -0.0713 2.1401 25257TIP3 H230395 5.420 2.644 3.340 0.1710 -0.1606 0.6610 25258TIP3 OH230396 6.121 6.232 1.588 0.0293 -0.0727 -0.1771 25258TIP3 H130397 6.132 6.237 1.493 -0.8101 -1.9142 -0.4100 25258TIP3 H230398 6.132 6.139 1.608 -3.4161 -0.3428 1.0096 25259TIP3 OH230399 0.624 8.326 21.472 0.7487 0.7580 -0.2514 25259TIP3 H130400 0.628 8.286 21.559 1.6794 -0.7628 -0.9563 25259TIP3 H230401 0.599 8.417 21.489 0.9412 0.5061 1.6020 25260TIP3 OH230402 6.818 7.394 21.105 0.7304 0.1807 0.1609 25260TIP3 H130403 6.820 7.386 21.010 0.9328 -0.5976 0.2256 25260TIP3 H230404 6.770 7.475 21.122 1.7827 0.9996 -0.6393 25261TIP3 OH230405 3.526 0.704 2.366 0.3698 0.1874 0.0239 25261TIP3 H130406 3.568 0.753 2.436 -1.1132 1.6469 -0.0586 25261TIP3 H230407 3.443 0.675 2.404 0.0648 0.0080 -0.7695 25262TIP3 OH230408 3.453 5.923 0.553 0.1730 -0.0763 0.5996 25262TIP3 H130409 3.403 5.905 0.473 0.3808 1.6060 0.0485 25262TIP3 H230410 3.463 5.837 0.594 0.0362 -1.0014 -1.1668 25263TIP3 OH230411 6.446 1.538 18.949 -0.0604 0.8134 -0.6090 25263TIP3 H130412 6.529 1.576 18.979 -0.5517 0.7702 0.9014 25263TIP3 H230413 6.466 1.500 18.864 1.7978 -0.2853 0.2503 25264TIP3 OH230414 3.951 8.867 1.155 0.1688 -0.3607 0.1155 25264TIP3 H130415 4.017 8.902 1.095 -1.6160 -1.7649 -2.9398 25264TIP3 H230416 3.868 8.878 1.108 -1.2917 -2.1527 2.0910 25265TIP3 OH230417 5.893 11.199 1.910 0.3590 0.5567 0.0498 25265TIP3 H130418 5.909 11.287 1.878 -1.9616 1.2615 0.6335 25265TIP3 H230419 5.968 11.148 1.879 0.4261 2.1196 -2.6681 25266TIP3 OH230420 1.989 5.182 2.542 -0.2504 0.0980 -0.5368 25266TIP3 H130421 1.987 5.273 2.571 -1.0682 -0.8339 2.6912 25266TIP3 H230422 1.900 5.150 2.557 0.4777 -1.7126 0.1880 25267TIP3 OH230423 7.725 3.384 0.098 -0.2883 -0.4411 0.1605 25267TIP3 H130424 7.688 3.380 0.186 -0.4868 -1.7251 0.0330 25267TIP3 H230425 7.696 3.304 0.055 0.3126 -0.1302 -0.8803 25268TIP3 OH230426 0.352 1.788 3.794 0.1143 0.4163 0.3968 25268TIP3 H130427 0.354 1.697 3.766 1.6874 0.1646 1.2243 25268TIP3 H230428 0.277 1.826 3.748 -1.2777 -1.5603 0.9049 25269TIP3 OH230429 0.984 4.877 22.451 -0.3713 0.0400 0.1341 25269TIP3 H130430 1.072 4.884 22.488 -0.5876 0.6343 0.5530 25269TIP3 H230431 0.978 4.951 22.389 -0.3968 -0.3021 -0.2748 25270TIP3 OH230432 8.939 4.868 21.364 -0.4130 -0.0436 0.2832 25270TIP3 H130433 8.851 4.842 21.337 -0.5248 -0.4588 1.0058 25270TIP3 H230434 8.928 4.956 21.399 -0.4768 0.0417 0.0493 25271TIP3 OH230435 6.357 0.184 20.809 0.3933 -0.7570 -0.0856 25271TIP3 H130436 6.409 0.103 20.811 -1.4510 -1.9961 1.1560 25271TIP3 H230437 6.268 0.155 20.787 -1.2304 0.2590 4.1449 25272TIP3 OH230438 6.668 9.242 3.033 -0.1858 -0.2048 0.2762 25272TIP3 H130439 6.687 9.328 3.072 -0.9977 -0.3373 1.0008 25272TIP3 H230440 6.681 9.255 2.939 0.8183 0.3972 0.4784 25273TIP3 OH230441 8.795 4.107 19.470 -0.4339 0.2543 0.2247 25273TIP3 H130442 8.784 4.155 19.388 -0.2894 -0.4897 -0.2316 25273TIP3 H230443 8.707 4.104 19.508 -0.3642 1.3330 0.5287 25274TIP3 OH230444 9.739 0.646 21.325 -0.0781 0.7135 0.4682 25274TIP3 H130445 9.780 0.731 21.309 1.3527 -0.2651 -1.6971 25274TIP3 H230446 9.799 0.583 21.284 -3.5270 -0.9009 -2.6732 25275TIP3 OH230447 7.832 5.908 2.507 -0.3338 0.0786 0.5588 25275TIP3 H130448 7.917 5.870 2.486 -1.2343 -0.9239 -1.6205 25275TIP3 H230449 7.847 6.003 2.508 0.5700 0.0007 -1.1928 25276TIP3 OH230450 10.181 8.728 21.743 0.0685 -0.4071 0.2253 25276TIP3 H130451 10.271 8.723 21.710 1.3887 0.3644 3.3278 25276TIP3 H230452 10.179 8.809 21.794 -1.5175 -1.7582 2.4722 25277TIP3 OH230453 3.557 3.199 3.024 0.1957 -0.3628 -0.3890 25277TIP3 H130454 3.565 3.110 2.990 2.7312 -0.0864 -0.6771 25277TIP3 H230455 3.531 3.252 2.949 -0.7752 -0.7434 -0.3379 25278TIP3 OH230456 6.194 3.205 3.797 -0.6644 -0.0910 -0.1654 25278TIP3 H130457 6.106 3.177 3.770 -1.1261 -0.1438 1.3021 25278TIP3 H230458 6.234 3.127 3.833 -0.6109 0.2998 0.6334 25279TIP3 OH230459 6.255 0.376 1.124 -0.1028 -0.2320 -0.0114 25279TIP3 H130460 6.298 0.374 1.210 1.5308 0.5147 -0.7527 25279TIP3 H230461 6.218 0.289 1.113 -0.2804 -0.3481 1.4194 25280TIP3 OH230462 1.092 0.435 19.326 0.4363 0.1459 -0.2669 25280TIP3 H130463 1.045 0.487 19.391 0.8409 -0.2711 0.3660 25280TIP3 H230464 1.101 0.349 19.365 0.5551 -0.1564 -0.9420 25281TIP3 OH230465 0.107 9.160 22.014 0.6322 0.3687 0.0782 25281TIP3 H130466 0.089 9.188 22.104 -3.0005 1.7725 -0.9371 25281TIP3 H230467 0.189 9.205 21.991 0.7676 1.2794 2.1317 25282TIP3 OH230468 4.684 10.237 0.392 0.5478 -0.0303 0.3489 25282TIP3 H130469 4.702 10.330 0.382 0.5603 0.0598 1.1380 25282TIP3 H230470 4.596 10.233 0.429 1.9287 -0.1372 4.0106 25283TIP3 OH230471 5.903 3.962 20.039 -0.1023 0.1089 0.0294 25283TIP3 H130472 5.902 4.058 20.045 -1.1689 0.1108 -0.0636 25283TIP3 H230473 5.811 3.937 20.036 0.1146 -1.0509 1.9547 25284TIP3 OH230474 5.986 0.290 1.791 -0.2597 0.3816 -0.0752 25284TIP3 H130475 5.989 0.376 1.751 -1.1930 0.6547 0.4182 25284TIP3 H230476 5.926 0.300 1.865 0.7613 -0.3198 0.8793 25285TIP3 OH230477 7.705 4.839 1.009 -0.0219 0.7361 0.3409 25285TIP3 H130478 7.702 4.744 0.995 -1.1309 0.4913 1.9124 25285TIP3 H230479 7.773 4.870 0.950 0.3453 -1.0381 -0.2296 25286TIP3 OH230480 10.480 4.098 19.747 -0.0116 0.1869 -0.1079 25286TIP3 H130481 10.552 4.035 19.746 1.1829 1.4863 -1.9065 25286TIP3 H230482 10.506 4.165 19.685 -2.1287 1.4848 0.3072 25287TIP3 OH230483 6.650 0.008 3.083 0.1959 -0.2995 -0.3971 25287TIP3 H130484 6.666 -0.045 3.004 2.5959 0.0540 -0.2423 25287TIP3 H230485 6.639 0.097 3.050 3.0526 0.1824 -0.3652 25288TIP3 OH230486 9.699 5.981 1.344 -0.2758 -0.1722 -0.1196 25288TIP3 H130487 9.681 5.888 1.356 0.1057 0.0204 2.6852 25288TIP3 H230488 9.788 5.984 1.308 -0.1607 -0.8934 0.0915 25289TIP3 OH230489 7.981 0.599 1.457 0.1151 0.2551 -0.2327 25289TIP3 H130490 8.019 0.618 1.543 0.2703 -0.6220 -0.0978 25289TIP3 H230491 7.919 0.671 1.442 -2.9573 -1.5827 2.4193 25290TIP3 OH230492 2.230 1.939 21.401 -0.6161 -0.0119 -0.2811 25290TIP3 H130493 2.293 1.868 21.403 -1.4417 -0.7526 1.4693 25290TIP3 H230494 2.264 2.000 21.336 -0.1302 -2.1974 -2.1799 25291TIP3 OH230495 5.558 3.281 22.071 -0.2902 -0.3959 -0.6900 25291TIP3 H130496 5.495 3.344 22.037 1.3479 1.4752 -0.3970 25291TIP3 H230497 5.536 3.274 22.164 0.4019 0.8673 -0.4165 25292TIP3 OH230498 11.450 10.894 19.533 -0.7282 0.1270 -0.8049 25292TIP3 H130499 11.469 10.963 19.597 0.4036 -0.4426 -0.4855 25292TIP3 H230500 11.355 10.898 19.520 -0.8059 1.0878 -0.0522 25293TIP3 OH230501 10.987 4.717 2.669 1.3769 -0.6386 -0.4161 25293TIP3 H130502 10.902 4.705 2.626 0.5400 0.7246 0.7389 25293TIP3 H230503 11.051 4.709 2.599 0.0816 1.4536 -1.9862 25294TIP3 OH230504 1.175 1.832 18.312 1.0671 -0.1683 -0.0324 25294TIP3 H130505 1.153 1.754 18.260 -0.0633 -1.1586 1.8276 25294TIP3 H230506 1.269 1.842 18.301 0.8031 0.0543 -2.7336 25295TIP3 OH230507 8.872 11.369 1.037 0.6067 -0.2126 0.8650 25295TIP3 H130508 8.931 11.362 1.112 -3.0449 -1.4041 3.9680 25295TIP3 H230509 8.860 11.278 1.008 2.7389 0.2993 -2.0463 25296TIP3 OH230510 10.310 1.587 0.458 0.1059 -0.1400 0.3908 25296TIP3 H130511 10.395 1.618 0.490 0.3245 -0.0157 -0.2971 25296TIP3 H230512 10.308 1.612 0.366 -1.6230 1.9482 0.8890 25297TIP3 OH230513 10.387 3.094 20.260 -0.1961 0.2342 0.3457 25297TIP3 H130514 10.305 3.046 20.273 0.5623 -2.6430 -3.5708 25297TIP3 H230515 10.455 3.034 20.290 0.6356 0.1660 -1.4993 25298TIP3 OH230516 7.815 10.250 19.930 -0.0255 0.8073 -0.1930 25298TIP3 H130517 7.751 10.222 19.864 -0.3883 0.6416 0.2214 25298TIP3 H230518 7.899 10.251 19.883 -0.3166 0.9405 -0.7196 25299TIP3 OH230519 10.368 4.908 20.034 0.6004 0.0716 -0.2881 25299TIP3 H130520 10.348 4.858 20.114 -0.3338 -1.6347 -1.5276 25299TIP3 H230521 10.322 4.991 20.046 -0.3478 -0.5491 0.5404 25300TIP3 OH230522 4.312 7.752 3.337 0.8231 0.3856 -0.4310 25300TIP3 H130523 4.232 7.702 3.350 0.6037 1.1233 1.3918 25300TIP3 H230524 4.382 7.688 3.341 0.4470 0.0091 0.2332 25301TIP3 OH230525 8.222 7.451 2.959 -0.3606 -0.0715 -0.2323 25301TIP3 H130526 8.298 7.395 2.940 0.9007 1.0590 1.1900 25301TIP3 H230527 8.149 7.409 2.914 0.8007 -2.0717 -0.3606 25302TIP3 OH230528 4.120 2.958 2.261 -0.0147 -0.3508 -0.1997 25302TIP3 H130529 4.032 2.977 2.293 0.1762 0.5008 -0.1600 25302TIP3 H230530 4.158 3.044 2.242 -0.0763 -0.7861 -2.5988 25303TIP3 OH230531 9.367 0.218 1.877 -0.2085 0.4117 -0.2799 25303TIP3 H130532 9.337 0.307 1.895 -0.0908 0.7135 -1.4849 25303TIP3 H230533 9.287 0.167 1.868 -0.2692 0.2214 1.1692 25304TIP3 OH230534 0.441 5.473 0.169 -0.2766 -0.3829 0.2807 25304TIP3 H130535 0.523 5.517 0.148 -1.9740 2.7905 -0.3615 25304TIP3 H230536 0.427 5.490 0.262 -0.9082 0.4447 0.0462 25305TIP3 OH230537 6.341 5.391 3.718 0.1081 -0.0435 -0.4482 25305TIP3 H130538 6.409 5.378 3.653 -2.8204 1.6584 -4.2477 25305TIP3 H230539 6.274 5.326 3.696 -0.5481 -0.2138 1.7473 25306TIP3 OH230540 5.708 3.630 19.908 -0.0680 0.2421 0.1508 25306TIP3 H130541 5.770 3.690 19.866 -0.4341 0.0238 -0.7281 25306TIP3 H230542 5.708 3.656 20.000 0.7820 0.7156 0.0317 25307TIP3 OH230543 8.427 0.063 21.340 -0.1648 -0.5719 -0.8270 25307TIP3 H130544 8.407 0.116 21.417 -0.0109 -0.5480 -0.8019 25307TIP3 H230545 8.392 0.113 21.266 0.7640 0.0039 -0.8950 25308TIP3 OH230546 10.157 10.411 0.519 -0.2489 0.1304 0.2035 25308TIP3 H130547 10.134 10.445 0.433 0.4183 1.4659 0.5278 25308TIP3 H230548 10.253 10.405 0.517 -0.1222 1.3721 1.2582 25309TIP3 OH230549 8.214 10.443 0.808 0.2363 -0.0434 0.4363 25309TIP3 H130550 8.136 10.451 0.753 0.6001 3.1179 0.2051 25309TIP3 H230551 8.179 10.427 0.896 -0.7923 1.9390 0.4500 25310TIP3 OH230552 7.399 4.665 21.131 0.0750 -0.5103 -0.3210 25310TIP3 H130553 7.433 4.753 21.116 2.0287 -1.1000 0.2562 25310TIP3 H230554 7.330 4.676 21.197 -0.4208 0.6854 -1.0263 25311TIP3 OH230555 3.422 11.472 19.001 -0.5407 0.5581 0.3384 25311TIP3 H130556 3.330 11.498 19.010 -0.5942 -0.1851 2.5520 25311TIP3 H230557 3.418 11.382 18.969 -0.6267 0.3285 0.9723 25312TIP3 OH230558 0.876 4.019 2.770 0.1445 0.6262 -0.4552 25312TIP3 H130559 0.904 3.945 2.822 -0.9961 -0.3394 -1.1539 25312TIP3 H230560 0.937 4.022 2.696 -0.6303 -0.5345 -1.1795 25313TIP3 OH230561 0.245 1.441 20.844 0.3440 0.4716 0.4432 25313TIP3 H130562 0.156 1.445 20.880 0.2207 -1.9722 0.5336 25313TIP3 H230563 0.237 1.484 20.758 -1.3794 -1.1948 -0.3062 25314TIP3 OH230564 5.396 3.431 2.644 0.1016 -0.3943 -0.0126 25314TIP3 H130565 5.396 3.426 2.740 1.6724 0.4088 0.0663 25314TIP3 H230566 5.432 3.347 2.616 -0.0411 -0.4956 0.0993 25315TIP3 OH230567 8.567 10.233 0.095 -0.0726 0.2968 0.1923 25315TIP3 H130568 8.585 10.298 0.162 -0.7975 1.6339 -0.8623 25315TIP3 H230569 8.626 10.255 0.023 -0.2583 -0.2789 -0.1489 25316TIP3 OH230570 0.474 10.202 1.452 0.1199 0.1284 -0.9182 25316TIP3 H130571 0.525 10.150 1.514 1.4261 -0.8644 -2.7458 25316TIP3 H230572 0.534 10.270 1.423 -0.4287 0.4941 -1.2007 25317TIP3 OH230573 3.525 11.157 22.316 0.3138 0.3761 0.0035 25317TIP3 H130574 3.562 11.245 22.320 -1.7201 1.4532 -2.3614 25317TIP3 H230575 3.472 11.149 22.395 0.4026 1.3329 0.1671 25318TIP3 OH230576 11.427 1.167 2.404 0.1658 0.2511 -0.0267 25318TIP3 H130577 11.509 1.120 2.398 -1.3589 -2.5829 -0.2933 25318TIP3 H230578 11.386 1.156 2.318 -0.7765 1.0346 0.2931 25319TIP3 OH230579 3.065 0.202 0.502 0.2247 0.1438 0.3962 25319TIP3 H130580 3.004 0.276 0.499 -1.0468 -0.6076 3.7639 25319TIP3 H230581 3.014 0.128 0.470 0.9652 0.3216 -1.3219 25320TIP3 OH230582 5.027 1.148 3.231 -0.2714 -0.2682 -0.2332 25320TIP3 H130583 5.093 1.109 3.289 -2.7063 -1.9044 1.7342 25320TIP3 H230584 5.010 1.234 3.269 -1.1073 -0.9199 0.9573 25321TIP3 OH230585 8.468 6.260 3.112 -0.0351 -0.5575 0.1504 25321TIP3 H130586 8.464 6.243 3.207 -1.6379 -1.7963 -0.0928 25321TIP3 H230587 8.493 6.176 3.074 -0.9914 -0.5175 -0.6139 25322TIP3 OH230588 2.940 3.240 0.695 0.0839 -0.2566 -0.2230 25322TIP3 H130589 2.929 3.262 0.602 -2.5539 0.8330 0.2836 25322TIP3 H230590 2.895 3.157 0.706 -0.1379 -0.0834 0.1965 25323TIP3 OH230591 6.972 6.212 2.528 0.0560 0.5012 0.3313 25323TIP3 H130592 7.059 6.246 2.505 1.0889 -2.0182 0.1962 25323TIP3 H230593 6.969 6.217 2.624 1.4467 -1.6799 0.5532 25324TIP3 OH230594 10.986 1.821 2.930 0.0976 -0.0962 0.5761 25324TIP3 H130595 10.979 1.786 2.842 -0.9089 -0.0071 0.6120 25324TIP3 H230596 10.980 1.916 2.919 1.8302 0.0595 0.5789 25325TIP3 OH230597 3.750 2.927 20.723 0.0492 0.1099 0.5934 25325TIP3 H130598 3.662 2.897 20.745 -0.8033 0.9981 -1.3188 25325TIP3 H230599 3.765 3.003 20.778 -0.2566 -0.2142 1.1298 25326TIP3 OH230600 3.077 8.510 21.427 -0.0900 0.1490 0.7297 25326TIP3 H130601 3.116 8.448 21.488 0.5407 2.6298 3.0564 25326TIP3 H230602 3.142 8.520 21.357 -0.9873 -3.0147 -0.7239 25327TIP3 OH230603 9.728 0.255 20.252 -0.0151 -0.0705 -0.1063 25327TIP3 H130604 9.811 0.273 20.207 0.1001 -0.1657 0.0676 25327TIP3 H230605 9.705 0.338 20.293 -1.1554 0.6122 -1.9982 25328TIP3 OH230606 11.239 0.757 0.591 -0.0436 0.5042 -0.0089 25328TIP3 H130607 11.320 0.809 0.592 0.1776 0.2155 -1.2540 25328TIP3 H230608 11.225 0.736 0.498 -1.7329 0.8187 0.1472 25329TIP3 OH230609 10.669 0.816 1.638 0.0477 0.0130 -0.6809 25329TIP3 H130610 10.714 0.898 1.659 0.1811 -0.0210 -0.8344 25329TIP3 H230611 10.599 0.811 1.703 -0.3778 0.5798 -1.0829 25330TIP3 OH230612 5.801 10.718 20.795 -0.8367 0.2667 -0.4639 25330TIP3 H130613 5.711 10.712 20.764 -2.2088 1.9548 2.7496 25330TIP3 H230614 5.799 10.682 20.883 2.0778 -1.2120 -0.8674 25331TIP3 OH230615 6.190 1.937 19.257 -0.1533 -0.6652 0.0295 25331TIP3 H130616 6.102 1.950 19.222 -0.1420 0.3275 0.3533 25331TIP3 H230617 6.223 1.859 19.211 -0.6853 -0.2497 -1.0854 25332TIP3 OH230618 9.680 4.472 19.161 0.2070 -0.2376 -0.1077 25332TIP3 H130619 9.662 4.559 19.124 1.2014 -0.4081 -1.0510 25332TIP3 H230620 9.703 4.418 19.086 -0.7184 -1.4178 0.4378 25333TIP3 OH230621 5.488 3.160 0.195 0.3584 0.4201 0.0597 25333TIP3 H130622 5.543 3.191 0.267 0.6295 0.7965 -0.3071 25333TIP3 H230623 5.550 3.146 0.123 0.0128 0.5631 -0.2657 25334TIP3 OH230624 2.595 4.842 2.188 -0.2744 0.1530 0.0178 25334TIP3 H130625 2.627 4.843 2.278 -2.1518 0.7017 0.7359 25334TIP3 H230626 2.547 4.925 2.179 0.0949 0.2216 -1.5795 25335TIP3 OH230627 2.807 0.709 2.079 0.5046 -0.0198 -0.2108 25335TIP3 H130628 2.745 0.643 2.048 -2.0057 1.0441 2.0303 25335TIP3 H230629 2.751 0.776 2.119 3.0092 2.5830 -0.7508 25336TIP3 OH230630 6.345 8.411 2.802 0.4476 0.1098 -0.1083 25336TIP3 H130631 6.299 8.345 2.750 -1.5092 1.8303 -0.7243 25336TIP3 H230632 6.409 8.449 2.742 0.7595 -0.4298 -0.1166 25337TIP3 OH230633 10.895 1.751 2.641 0.2961 -0.1057 -0.9190 25337TIP3 H130634 10.926 1.737 2.552 0.1377 -0.6729 -0.8904 25337TIP3 H230635 10.803 1.777 2.631 0.6698 1.2952 -0.9883 25338TIP3 OH230636 4.894 9.344 20.153 0.4260 -0.4527 0.0870 25338TIP3 H130637 4.809 9.385 20.137 0.1356 -1.3309 -0.7310 25338TIP3 H230638 4.957 9.415 20.143 0.0096 -0.3422 -2.1551 25339TIP3 OH230639 3.322 10.574 2.188 -0.4046 0.5720 -0.2872 25339TIP3 H130640 3.329 10.478 2.187 -1.8256 0.3800 1.9359 25339TIP3 H230641 3.400 10.604 2.141 2.3568 -1.6047 2.5019 25340TIP3 OH230642 3.949 9.373 20.821 0.5948 -0.0162 -0.7803 25340TIP3 H130643 3.955 9.278 20.825 -1.7157 -0.2017 0.7732 25340TIP3 H230644 3.987 9.403 20.904 -3.9405 -0.1657 1.6663 25341TIP3 OH230645 10.416 0.446 1.219 -0.0550 0.1666 -0.3656 25341TIP3 H130646 10.475 0.506 1.173 -0.4343 -0.4323 -1.6955 25341TIP3 H230647 10.335 0.449 1.168 -0.6754 -0.1608 0.5698 25342TIP3 OH230648 1.406 1.849 20.416 -0.3314 -0.2287 -0.1553 25342TIP3 H130649 1.313 1.836 20.395 -0.6017 -1.3544 1.6091 25342TIP3 H230650 1.452 1.821 20.337 -1.4661 0.6822 -1.1998 25343TIP3 OH230651 5.381 1.347 1.206 0.1516 -0.1615 0.8915 25343TIP3 H130652 5.397 1.429 1.253 -1.0997 -0.6093 2.1526 25343TIP3 H230653 5.416 1.280 1.265 -0.7554 -0.6763 0.8461 25344TIP3 OH230654 0.068 8.041 3.905 -0.6916 0.5648 0.1242 25344TIP3 H130655 0.062 8.135 3.922 -0.5163 1.0792 -2.2786 25344TIP3 H230656 0.144 8.032 3.848 -1.7296 -0.7855 -1.1189 25345TIP3 OH230657 8.276 3.663 1.940 0.1733 0.0960 0.2109 25345TIP3 H130658 8.195 3.676 1.990 -0.1223 0.9694 -0.4622 25345TIP3 H230659 8.312 3.581 1.974 -0.3503 0.3276 1.3890 25346TIP3 OH230660 11.114 6.591 2.991 0.0922 -0.1580 -0.0776 25346TIP3 H130661 11.081 6.671 3.033 -1.0414 0.3501 -1.7900 25346TIP3 H230662 11.205 6.610 2.970 0.0613 0.3819 0.2667 25347TIP3 OH230663 0.899 2.221 21.370 -0.1078 -0.3362 0.3674 25347TIP3 H130664 0.869 2.146 21.319 -0.6132 -0.4395 0.8036 25347TIP3 H230665 0.931 2.183 21.451 -0.6617 -0.0619 0.7224 25348TIP3 OH230666 5.216 9.179 3.121 0.5928 -0.3324 0.1668 25348TIP3 H130667 5.211 9.108 3.058 -3.6804 0.9539 -1.2598 25348TIP3 H230668 5.193 9.257 3.071 1.2713 1.4856 2.4854 25349TIP3 OH230669 0.226 3.180 2.715 0.2428 -0.0218 -0.0183 25349TIP3 H130670 0.316 3.206 2.733 -0.0764 0.5907 0.7956 25349TIP3 H230671 0.218 3.093 2.753 0.3884 0.0824 0.2577 25350TIP3 OH230672 4.442 1.911 1.857 -0.3201 1.0164 0.2509 25350TIP3 H130673 4.377 1.935 1.791 1.1204 2.6470 -0.6759 25350TIP3 H230674 4.421 1.821 1.880 0.1592 -0.3376 -3.8444 25351TIP3 OH230675 4.680 3.243 0.883 0.1716 -0.4848 -0.3751 25351TIP3 H130676 4.775 3.234 0.883 0.1249 -1.0245 0.3463 25351TIP3 H230677 4.661 3.296 0.805 0.9772 -1.2680 -1.1240 25352TIP3 OH230678 10.832 9.750 2.029 0.2033 -0.0106 -0.5447 25352TIP3 H130679 10.808 9.678 1.971 0.0624 -0.4489 0.0437 25352TIP3 H230680 10.912 9.719 2.072 -1.7503 -1.4419 2.4167 25353TIP3 OH230681 4.381 3.123 21.226 0.6726 0.1753 -0.2932 25353TIP3 H130682 4.305 3.119 21.284 -0.1008 -0.3668 -1.3201 25353TIP3 H230683 4.352 3.083 21.144 1.6926 1.0606 -1.1313 25354TIP3 OH230684 3.855 4.784 21.962 -0.3076 -0.0880 0.3049 25354TIP3 H130685 3.851 4.787 22.057 -0.1440 -0.1356 0.3133 25354TIP3 H230686 3.946 4.804 21.941 -1.0537 3.8688 0.0048 25355TIP3 OH230687 5.093 7.065 20.264 0.0841 0.4558 -0.4225 25355TIP3 H130688 5.178 7.087 20.303 0.7444 -0.1126 -1.4738 25355TIP3 H230689 5.060 6.993 20.318 1.7061 -1.3814 -1.7260 25356TIP3 OH230690 8.398 4.943 20.001 -0.3369 0.1558 0.5392 25356TIP3 H130691 8.457 5.010 19.965 0.1761 -0.9222 -0.7215 25356TIP3 H230692 8.327 4.938 19.937 0.0976 -1.1144 0.1209 25357TIP3 OH230693 2.231 5.505 3.385 0.3538 -0.2364 -0.1837 25357TIP3 H130694 2.252 5.575 3.447 0.2060 2.7009 -3.1638 25357TIP3 H230695 2.136 5.500 3.385 0.3360 0.0563 -0.4310 25358TIP3 OH230696 5.963 2.711 2.261 -0.5600 -0.1673 0.3098 25358TIP3 H130697 6.000 2.650 2.325 -0.1497 0.6384 0.8748 25358TIP3 H230698 6.017 2.700 2.183 0.6684 0.6982 0.9913 25359TIP3 OH230699 9.049 10.200 0.065 -0.3452 0.3369 0.2594 25359TIP3 H130700 9.065 10.224 0.156 -2.1857 1.5614 0.3138 25359TIP3 H230701 8.992 10.123 0.069 -1.6195 1.2396 0.2109 25360TIP3 OH230702 10.490 10.922 1.933 0.5591 0.0233 0.3300 25360TIP3 H130703 10.501 10.992 1.868 0.0035 0.4646 0.7070 25360TIP3 H230704 10.526 10.844 1.890 0.3302 0.3394 -0.4580 25361TIP3 OH230705 11.490 5.687 3.019 -0.3039 0.1121 -0.4148 25361TIP3 H130706 11.502 5.597 3.048 -1.4996 -0.2974 -1.1212 25361TIP3 H230707 11.573 5.730 3.038 0.3781 -1.2091 -0.3219 25362TIP3 OH230708 10.451 3.746 2.073 0.0992 -0.4605 -0.0400 25362TIP3 H130709 10.364 3.730 2.109 0.1785 -3.9876 -1.0089 25362TIP3 H230710 10.509 3.747 2.149 -0.6612 1.6748 0.5897 25363TIP3 OH230711 0.522 11.097 1.864 0.7082 -0.4443 0.1165 25363TIP3 H130712 0.595 11.040 1.887 -0.2886 -1.7397 0.1802 25363TIP3 H230713 0.452 11.038 1.836 -0.1492 0.7821 -0.4798 25364TIP3 OH230714 10.837 9.687 21.079 0.8203 -0.3070 -0.2892 25364TIP3 H130715 10.906 9.742 21.042 1.0752 0.8976 1.7717 25364TIP3 H230716 10.883 9.609 21.111 0.6661 -1.1231 -1.9802 25365TIP3 OH230717 7.372 7.186 1.084 -0.0888 -0.1028 -0.0091 25365TIP3 H130718 7.413 7.157 1.002 0.1775 -0.6007 0.2983 25365TIP3 H230719 7.279 7.168 1.072 0.1037 -1.3433 0.2768 25366TIP3 OH230720 1.537 2.158 3.070 -0.4052 -0.0321 0.2148 25366TIP3 H130721 1.601 2.228 3.080 -0.1587 -0.4364 1.6670 25366TIP3 H230722 1.530 2.119 3.157 -2.0184 -0.5341 -0.1138 25367TIP3 OH230723 7.261 2.948 1.411 -0.3466 -0.5342 -0.4603 25367TIP3 H130724 7.288 2.873 1.464 -2.0774 -1.7957 -1.2671 25367TIP3 H230725 7.278 3.024 1.466 0.9656 -1.5430 0.5858 25368TIP3 OH230726 6.018 9.789 3.350 -0.1636 0.4563 0.9493 25368TIP3 H130727 5.956 9.721 3.378 -0.0517 -0.0623 -0.0504 25368TIP3 H230728 6.096 9.742 3.324 0.0886 1.0049 0.7022 25369TIP3 OH230729 9.483 7.679 0.616 0.0737 0.9574 0.3334 25369TIP3 H130730 9.503 7.665 0.709 0.1592 1.4969 0.3990 25369TIP3 H230731 9.501 7.772 0.601 -0.3521 0.9719 -0.1238 25370TIP3 OH230732 10.519 10.302 3.287 0.5528 -0.4752 -0.1203 25370TIP3 H130733 10.545 10.349 3.208 0.4355 0.3495 0.3084 25370TIP3 H230734 10.535 10.365 3.358 -0.0659 -0.9197 0.4277 25371TIP3 OH230735 3.695 9.918 1.693 0.1843 -0.7356 -0.7473 25371TIP3 H130736 3.639 9.927 1.616 0.4069 -1.2679 -0.9713 25371TIP3 H230737 3.688 9.826 1.718 1.0044 -0.8276 -0.8195 25372TIP3 OH230738 2.394 1.532 1.387 -0.3775 -0.2939 -0.2364 25372TIP3 H130739 2.325 1.574 1.335 -0.5612 -0.2812 0.0170 25372TIP3 H230740 2.471 1.587 1.373 -0.8773 0.7198 0.9094 25373TIP3 OH230741 4.723 11.408 21.132 -0.3643 -0.2629 -0.4626 25373TIP3 H130742 4.791 11.463 21.090 -0.0083 -1.0076 -0.8837 25373TIP3 H230743 4.737 11.321 21.095 -0.0108 -0.9711 1.2583 25374TIP3 OH230744 11.163 4.970 2.198 0.1921 0.2614 0.2305 25374TIP3 H130745 11.139 5.011 2.115 0.4109 -0.1586 -0.0452 25374TIP3 H230746 11.083 4.926 2.227 -0.0725 0.9585 0.5767 25375TIP3 OH230747 7.825 4.637 1.243 -0.0195 -0.6580 -0.3674 25375TIP3 H130748 7.806 4.549 1.275 1.0884 -1.3089 -1.3832 25375TIP3 H230749 7.900 4.666 1.295 -1.6476 0.5817 1.4105 25376TIP3 OH230750 10.828 10.801 2.955 -0.0021 -0.4301 -0.3901 25376TIP3 H130751 10.776 10.759 2.885 -0.8904 0.9406 -0.5901 25376TIP3 H230752 10.898 10.738 2.973 -0.2912 -1.2359 -1.8660 25377TIP3 OH230753 7.982 7.450 0.794 -0.2928 -0.1387 -0.0202 25377TIP3 H130754 7.968 7.541 0.819 -1.9251 -0.7552 1.4823 25377TIP3 H230755 7.928 7.438 0.715 -1.0663 -0.1032 0.4918 25378TIP3 OH230756 10.224 5.430 19.595 0.3666 0.3184 0.2930 25378TIP3 H130757 10.171 5.419 19.516 -0.7912 0.9139 0.9548 25378TIP3 H230758 10.290 5.361 19.589 0.5658 0.6006 -1.3856 25379TIP3 OH230759 10.299 5.059 21.739 -0.1253 0.3762 -0.1772 25379TIP3 H130760 10.253 5.143 21.732 0.1703 0.5562 0.0065 25379TIP3 H230761 10.230 4.993 21.743 -0.3583 0.6099 -0.3502 25380TIP3 OH230762 3.521 6.711 1.158 -0.2283 0.0002 -0.1350 25380TIP3 H130763 3.481 6.672 1.080 -1.5257 -1.3430 1.1066 25380TIP3 H230764 3.499 6.804 1.153 -1.0224 -0.2172 -0.9640 25381TIP3 OH230765 2.159 2.399 22.408 0.7098 -0.2263 0.0008 25381TIP3 H130766 2.236 2.429 22.361 1.5841 0.4621 1.7707 25381TIP3 H230767 2.161 2.304 22.399 1.2197 -0.1514 -0.7662 25382TIP3 OH230768 3.530 8.025 3.558 0.0730 -1.0483 -0.1491 25382TIP3 H130769 3.587 8.028 3.635 0.4226 2.4528 -0.3778 25382TIP3 H230770 3.441 8.024 3.595 0.2172 1.4215 0.3959 25383TIP3 OH230771 6.208 0.633 2.606 0.3979 -0.0711 -0.0307 25383TIP3 H130772 6.221 0.705 2.668 1.1148 -0.4720 0.2917 25383TIP3 H230773 6.119 0.646 2.574 -0.6819 -0.8482 2.3985 25384TIP3 OH230774 7.593 3.440 19.503 0.2041 -1.0517 0.1130 25384TIP3 H130775 7.504 3.418 19.528 0.6636 -3.0928 0.1849 25384TIP3 H230776 7.623 3.364 19.453 1.4195 0.2247 -1.1929 25385TIP3 OH230777 10.431 4.901 1.254 0.0580 0.4611 0.3269 25385TIP3 H130778 10.506 4.843 1.270 -1.0214 -1.1605 -0.3286 25385TIP3 H230779 10.470 4.980 1.216 1.4055 -0.4948 -0.3583 25386TIP3 OH230780 4.235 2.105 3.253 -0.0383 -0.5806 -0.1242 25386TIP3 H130781 4.180 2.164 3.304 0.6726 0.6141 -0.6877 25386TIP3 H230782 4.324 2.120 3.286 -0.0908 -3.2214 1.4779 25387TIP3 OH230783 5.281 1.906 20.133 -0.5070 0.0807 -0.0373 25387TIP3 H130784 5.327 1.843 20.077 -1.4910 -0.8586 0.1735 25387TIP3 H230785 5.262 1.857 20.213 0.2325 1.1812 0.8529 25388TIP3 OH230786 3.675 2.093 21.063 0.8053 0.1185 0.2764 25388TIP3 H130787 3.722 2.151 21.123 0.7829 0.2817 0.1358 25388TIP3 H230788 3.587 2.088 21.100 0.6831 0.5259 0.0472 25389TIP3 OH230789 2.873 7.660 1.956 0.2746 0.2689 -0.0222 25389TIP3 H130790 2.789 7.621 1.979 0.1050 0.0370 -1.0187 25389TIP3 H230791 2.931 7.586 1.940 0.4086 0.4314 -0.2873 25390TIP3 OH230792 10.713 8.510 21.164 -0.1954 0.1533 0.8601 25390TIP3 H130793 10.663 8.463 21.230 -0.8569 0.0581 0.3119 25390TIP3 H230794 10.666 8.593 21.153 0.5831 0.6651 1.3444 25391TIP3 OH230795 3.213 9.358 22.483 0.4471 -0.0948 0.3946 25391TIP3 H130796 3.187 9.418 22.552 2.0453 0.5583 0.4687 25391TIP3 H230797 3.131 9.336 22.438 -0.3766 0.8323 1.3947 25392TIP3 OH230798 3.677 8.333 19.517 -0.6799 -0.1568 0.2264 25392TIP3 H130799 3.663 8.345 19.423 -0.5929 0.8882 0.3305 25392TIP3 H230800 3.698 8.421 19.549 0.9247 -0.7551 0.9404 25393TIP3 OH230801 3.342 10.040 2.336 -0.2463 0.5753 -0.4831 25393TIP3 H130802 3.296 10.123 2.320 -0.8119 0.6994 1.4973 25393TIP3 H230803 3.278 9.988 2.385 0.2155 -0.9365 -1.4446 25394TIP3 OH230804 6.372 0.975 20.921 -0.0405 -0.7056 -0.2860 25394TIP3 H130805 6.338 0.981 20.831 -0.5058 0.0245 -0.0776 25394TIP3 H230806 6.395 0.883 20.933 0.3190 -0.7486 -1.2568 25395TIP3 OH230807 3.165 9.877 3.032 0.4383 0.2079 -0.6242 25395TIP3 H130808 3.176 9.972 3.043 1.8849 0.1301 -1.2100 25395TIP3 H230809 3.247 9.839 3.064 0.6051 -0.7026 -2.0205 25396TIP3 OH230810 9.794 9.627 21.354 -0.5717 -0.0034 -0.0143 25396TIP3 H130811 9.753 9.648 21.270 -1.4321 -1.9710 -0.1459 25396TIP3 H230812 9.749 9.683 21.418 -0.1675 1.2330 -0.7855 25397TIP3 OH230813 8.868 0.816 20.540 -0.4160 0.1090 -0.3757 25397TIP3 H130814 8.845 0.784 20.453 1.1704 0.1730 -0.8530 25397TIP3 H230815 8.788 0.805 20.591 -1.5633 0.5761 -1.9679 25398TIP3 OH230816 8.543 11.102 22.089 -0.7399 -0.4747 0.2894 25398TIP3 H130817 8.529 11.014 22.055 1.7563 -1.2743 1.1549 25398TIP3 H230818 8.563 11.155 22.012 -1.9734 -0.6681 -0.1982 25399TIP3 OH230819 10.844 8.361 18.301 -0.1965 0.4460 0.0954 25399TIP3 H130820 10.858 8.364 18.396 1.0689 0.8030 -0.0748 25399TIP3 H230821 10.755 8.393 18.289 -0.4587 0.1779 1.1779 25400TIP3 OH230822 10.505 5.656 21.794 -0.1833 0.4447 -0.4354 25400TIP3 H130823 10.559 5.728 21.825 -0.6108 1.0133 -0.9872 25400TIP3 H230824 10.416 5.678 21.823 0.1631 -1.7410 2.7543 25401TIP3 OH230825 4.923 9.404 2.111 0.3090 -0.2238 0.1355 25401TIP3 H130826 4.920 9.388 2.205 -0.7224 -1.5501 -0.0910 25401TIP3 H230827 4.877 9.487 2.099 2.1758 0.9632 0.9689 25402TIP3 OH230828 1.802 0.573 2.052 0.2900 -0.0939 0.2973 25402TIP3 H130829 1.859 0.508 2.012 0.1393 -0.1151 0.1171 25402TIP3 H230830 1.747 0.605 1.980 -1.0461 -1.2319 0.7529 25403TIP3 OH230831 1.083 3.188 1.997 0.0937 0.0224 0.3431 25403TIP3 H130832 1.021 3.223 2.061 1.0259 0.3904 1.0641 25403TIP3 H230833 1.041 3.204 1.912 -0.3579 1.1537 0.7595 25404TIP3 OH230834 5.005 11.250 19.442 -0.3153 -0.1770 0.2862 25404TIP3 H130835 4.976 11.325 19.389 1.9343 -0.2932 -1.2870 25404TIP3 H230836 4.938 11.183 19.427 -0.3276 0.1825 -1.6011 25405TIP3 OH230837 3.857 2.539 21.376 0.1514 -0.1625 -0.1305 25405TIP3 H130838 3.894 2.615 21.330 -1.7306 0.9514 0.1152 25405TIP3 H230839 3.917 2.524 21.449 -0.7717 2.8120 1.3916 25406TIP3 OH230840 8.391 5.803 0.189 -0.3197 0.4507 -0.1316 25406TIP3 H130841 8.319 5.841 0.138 0.4136 0.1717 -1.4414 25406TIP3 H230842 8.438 5.748 0.126 1.5226 1.2726 0.4601 25407TIP3 OH230843 10.783 10.788 1.532 0.2462 0.5316 0.4978 25407TIP3 H130844 10.792 10.863 1.591 0.0035 1.3863 -0.5226 25407TIP3 H230845 10.721 10.818 1.465 -1.2315 -1.2002 1.0210 25408TIP3 OH230846 6.853 10.074 0.663 0.4090 0.0810 0.3406 25408TIP3 H130847 6.832 10.076 0.570 -1.6031 2.3133 0.7667 25408TIP3 H230848 6.836 9.984 0.690 -1.0689 -0.0820 -1.0278 25409TIP3 OH230849 0.261 3.727 21.921 0.3797 -0.6119 0.0220 25409TIP3 H130850 0.318 3.660 21.958 -0.7394 -1.2128 0.7080 25409TIP3 H230851 0.254 3.704 21.829 1.3122 -0.4755 -0.0911 25410TIP3 OH230852 6.214 9.298 2.572 0.2074 0.5155 -0.6181 25410TIP3 H130853 6.259 9.370 2.529 1.0662 -1.4264 -3.1868 25410TIP3 H230854 6.273 9.271 2.642 1.2688 0.4756 -1.5043 25411TIP3 OH230855 10.837 6.819 2.869 0.2146 -0.0188 -0.2951 25411TIP3 H130856 10.807 6.909 2.877 -0.6874 -0.2417 -1.0086 25411TIP3 H230857 10.771 6.768 2.915 0.3575 -0.3776 -0.4852 25412TIP3 OH230858 5.154 2.126 2.302 0.3541 0.0037 0.2661 25412TIP3 H130859 5.129 2.198 2.244 -0.5268 -0.7405 -0.3240 25412TIP3 H230860 5.169 2.167 2.387 0.5450 0.9686 -0.2236 25413TIP3 OH230861 4.083 10.783 0.926 0.5477 -0.1763 0.8717 25413TIP3 H130862 4.060 10.694 0.951 0.5492 -0.2730 0.5345 25413TIP3 H230863 4.001 10.824 0.900 0.4548 0.1060 1.5731 25414TIP3 OH230864 4.476 10.207 2.116 0.2132 0.1861 0.0419 25414TIP3 H130865 4.407 10.141 2.116 -0.2236 0.6342 -0.5946 25414TIP3 H230866 4.512 10.204 2.028 1.2637 -0.2944 0.4673 25415TIP3 OH230867 4.218 2.726 2.196 0.5846 -0.2458 -0.5004 25415TIP3 H130868 4.194 2.818 2.188 1.3265 -0.0547 -0.6333 25415TIP3 H230869 4.305 2.720 2.155 0.5693 -0.9903 -0.4417 25416TIP3 OH230870 11.053 4.635 22.029 -0.5743 -0.1734 0.6047 25416TIP3 H130871 11.011 4.717 22.055 -1.5055 -0.6624 0.7143 25416TIP3 H230872 11.101 4.656 21.950 -1.2844 0.3489 0.3002 25417TIP3 OH230873 8.227 0.060 1.137 0.8489 -0.2647 -0.1278 25417TIP3 H130874 8.231 0.035 1.230 0.8272 0.2609 0.0143 25417TIP3 H230875 8.305 0.112 1.122 -0.3574 1.7644 0.2373 25418TIP3 OH230876 8.422 5.614 0.443 0.1948 -0.2595 0.4794 25418TIP3 H130877 8.428 5.709 0.434 -0.8452 -0.3567 -1.7969 25418TIP3 H230878 8.373 5.601 0.524 -2.0361 1.2631 -0.5400 25419TIP3 OH230879 0.736 6.265 21.277 -0.6360 0.0940 0.1946 25419TIP3 H130880 0.706 6.176 21.295 -0.0115 -0.3593 -0.9437 25419TIP3 H230881 0.703 6.316 21.351 -1.1635 -1.0380 0.7706 25420TIP3 OH230882 8.640 5.663 1.090 0.0520 0.2235 0.4004 25420TIP3 H130883 8.661 5.570 1.099 -2.0020 -0.1775 1.6417 25420TIP3 H230884 8.547 5.664 1.066 0.6831 1.9149 -2.5437 25421TIP3 OH230885 4.922 3.704 1.202 -0.2599 -0.0438 0.7203 25421TIP3 H130886 4.860 3.640 1.236 0.4971 -0.0932 2.0652 25421TIP3 H230887 4.867 3.770 1.158 -1.0296 -1.7786 -1.0932 25422TIP3 OH230888 11.381 1.321 22.170 0.3609 0.1670 0.0575 25422TIP3 H130889 11.423 1.238 22.147 -1.1980 -0.4580 -0.6840 25422TIP3 H230890 11.449 1.387 22.156 0.9933 -0.7504 -1.4859 25423TIP3 OH230891 7.627 4.559 0.982 0.3954 -0.7037 0.3398 25423TIP3 H130892 7.649 4.537 1.073 -0.0363 1.8188 1.1482 25423TIP3 H230893 7.584 4.480 0.949 1.2999 -2.0007 2.0314 25424TIP3 OH230894 10.816 6.656 2.307 -0.5873 0.1070 -0.0974 25424TIP3 H130895 10.872 6.695 2.241 -1.8257 1.7720 -0.2222 25424TIP3 H230896 10.773 6.583 2.261 0.7240 -0.5913 -0.2545 25425TIP3 OH230897 5.639 4.358 19.136 0.0935 -0.5726 -0.0694 25425TIP3 H130898 5.620 4.386 19.225 -1.8423 -1.1719 -0.2421 25425TIP3 H230899 5.675 4.269 19.146 1.9766 0.1824 0.2064 25426TIP3 OH230900 2.401 11.386 1.631 -0.0369 -0.2782 -0.1207 25426TIP3 H130901 2.421 11.293 1.643 -0.0802 -0.2765 -0.0367 25426TIP3 H230902 2.486 11.427 1.616 -0.0343 -0.3563 -0.3206 25427TIP3 OH230903 2.799 6.889 22.152 0.5086 0.2137 0.6771 25427TIP3 H130904 2.876 6.939 22.124 0.6229 0.8860 2.1117 25427TIP3 H230905 2.831 6.832 22.222 -0.2442 0.3756 1.1666 25428TIP3 OH230906 3.223 5.035 1.062 -0.5437 -0.1860 -0.4862 25428TIP3 H130907 3.307 5.040 1.017 0.0757 -1.1601 0.4991 25428TIP3 H230908 3.225 5.106 1.126 -0.1788 -0.6198 -0.0097 25429TIP3 OH230909 9.496 3.943 19.898 -0.3124 0.6459 0.3016 25429TIP3 H130910 9.407 3.970 19.875 -0.5592 -1.5836 -1.7026 25429TIP3 H230911 9.551 4.016 19.870 -1.4516 1.9609 1.3555 25430TIP3 OH230912 5.875 3.571 20.732 0.2848 0.6882 0.3968 25430TIP3 H130913 5.791 3.532 20.706 1.2237 -1.9510 0.9650 25430TIP3 H230914 5.906 3.615 20.653 -0.0834 -1.3110 -0.9544 25431TIP3 OH230915 6.567 11.082 1.559 0.3540 0.3916 -0.4819 25431TIP3 H130916 6.568 11.009 1.497 -0.8402 0.6092 -0.7692 25431TIP3 H230917 6.479 11.118 1.553 0.2996 0.5959 1.1370 25432TIP3 OH230918 1.735 3.156 20.481 -0.6953 -0.7546 0.2506 25432TIP3 H130919 1.819 3.195 20.505 -1.0278 1.0060 -1.2112 25432TIP3 H230920 1.756 3.101 20.405 -0.9751 0.5786 -0.8439 25433TIP3 OH230921 8.891 10.156 19.665 -0.2714 0.7204 0.3090 25433TIP3 H130922 8.863 10.226 19.724 -0.1402 0.3941 0.7688 25433TIP3 H230923 8.917 10.201 19.585 0.4973 1.2764 0.8531 25434TIP3 OH230924 7.891 9.981 2.210 -0.0052 0.4161 -0.2077 25434TIP3 H130925 7.861 9.894 2.239 0.4477 0.2045 -0.3779 25434TIP3 H230926 7.986 9.974 2.207 -0.0417 0.3679 -1.9816 25435TIP3 OH230927 4.426 2.279 20.753 -0.7673 0.1726 -0.0616 25435TIP3 H130928 4.372 2.286 20.832 1.0869 0.7645 1.2114 25435TIP3 H230929 4.485 2.354 20.757 1.6502 -1.6051 -0.1763 25436TIP3 OH230930 4.479 10.395 21.007 0.2467 0.3290 0.4758 25436TIP3 H130931 4.495 10.381 21.100 -0.0739 -0.0638 0.4732 25436TIP3 H230932 4.566 10.400 20.968 0.3926 -1.7086 0.4651 25437TIP3 OH230933 2.934 4.377 21.028 -0.0330 -0.5512 -0.4757 25437TIP3 H130934 2.847 4.371 21.068 -0.4255 -1.4649 -1.4035 25437TIP3 H230935 2.918 4.411 20.940 0.8323 1.5744 0.1261 25438TIP3 OH230936 0.158 10.631 3.093 0.6088 0.3508 0.1511 25438TIP3 H130937 0.161 10.546 3.049 0.1442 0.1310 0.5366 25438TIP3 H230938 0.203 10.616 3.176 -0.1524 0.2688 0.5600 25439TIP3 OH230939 3.377 8.365 4.322 -0.4475 -0.7786 -0.0191 25439TIP3 H130940 3.327 8.367 4.240 0.3057 1.0300 -0.4842 25439TIP3 H230941 3.338 8.433 4.376 1.8235 1.1643 -0.6532 25440TIP3 OH230942 0.547 8.310 0.787 0.1470 -0.7055 0.4463 25440TIP3 H130943 0.518 8.261 0.864 -0.2667 -0.6330 0.3396 25440TIP3 H230944 0.523 8.254 0.713 0.1674 -0.5883 0.3513 25441TIP3 OH230945 11.463 8.375 1.797 0.0831 0.0376 0.1167 25441TIP3 H130946 11.545 8.364 1.751 -0.4592 0.9052 -1.1145 25441TIP3 H230947 11.482 8.349 1.887 1.1898 -1.5781 -0.5539 25442TIP3 OH230948 7.254 6.202 2.455 -0.5593 0.0493 0.0435 25442TIP3 H130949 7.310 6.199 2.532 -2.1252 -1.0649 1.2020 25442TIP3 H230950 7.302 6.152 2.388 0.0451 -0.4803 0.8601 25443TIP3 OH230951 9.294 1.682 1.482 -0.0873 0.3957 0.3238 25443TIP3 H130952 9.357 1.621 1.445 -0.9746 -0.0361 -0.5152 25443TIP3 H230953 9.242 1.711 1.407 -1.0178 0.5842 1.0278 25444TIP3 OH230954 1.400 11.136 20.454 -0.3100 -0.1640 -0.3475 25444TIP3 H130955 1.481 11.173 20.489 0.3461 -1.5919 -0.2659 25444TIP3 H230956 1.430 11.067 20.394 -1.4252 -2.4330 1.5552 25445TIP3 OH230957 2.408 0.793 22.529 -1.4941 -0.2395 -0.9833 25445TIP3 H130958 2.356 0.804 22.450 -0.4982 -1.9240 -1.9378 25445TIP3 H230959 2.410 0.698 22.545 -2.7016 0.0948 1.8162 25446TIP3 OH230960 0.502 5.998 22.373 0.1031 -0.7665 0.1724 25446TIP3 H130961 0.569 5.975 22.308 0.6972 -0.9791 0.8499 25446TIP3 H230962 0.497 5.921 22.430 -0.6617 -0.7167 0.1762 25447TIP3 OH230963 7.220 8.450 19.643 0.4229 -0.0282 0.0438 25447TIP3 H130964 7.197 8.459 19.551 0.5467 1.3959 0.1252 25447TIP3 H230965 7.182 8.528 19.685 0.2046 -0.7509 1.2237 25448TIP3 OH230966 8.389 6.953 2.202 -0.0143 -0.3329 -0.5094 25448TIP3 H130967 8.381 7.046 2.180 0.1832 -0.1408 0.1785 25448TIP3 H230968 8.441 6.916 2.132 -0.3719 0.0100 -0.9623 25449TIP3 OH230969 10.656 2.437 2.818 -0.4258 0.3355 -0.0873 25449TIP3 H130970 10.581 2.448 2.760 -0.7010 -0.4145 0.1223 25449TIP3 H230971 10.619 2.435 2.906 -0.0748 0.7819 0.0789 25450TIP3 OH230972 2.499 4.740 19.346 -0.4794 0.1359 0.1484 25450TIP3 H130973 2.441 4.782 19.283 1.5636 0.4345 -1.6514 25450TIP3 H230974 2.486 4.647 19.332 0.2641 0.1933 -1.0869 25451TIP3 OH230975 3.595 5.132 19.665 -0.0997 -0.5009 -0.1689 25451TIP3 H130976 3.553 5.191 19.728 -0.6402 -0.9653 -0.0890 25451TIP3 H230977 3.571 5.167 19.580 0.5090 0.0410 -0.1354 25452TIP3 OH230978 9.372 3.582 2.537 0.1045 0.5262 0.3310 25452TIP3 H130979 9.427 3.615 2.466 -0.9458 1.7468 0.0436 25452TIP3 H230980 9.283 3.589 2.504 -0.2171 -2.3168 0.4278 25453TIP3 OH230981 10.924 6.687 20.259 -0.3509 0.4074 -0.0744 25453TIP3 H130982 10.851 6.632 20.287 1.7629 -1.2200 2.7617 25453TIP3 H230983 10.981 6.629 20.209 1.2045 0.2993 1.7205 25454TIP3 OH230984 9.987 6.459 22.137 0.1537 0.2392 0.1296 25454TIP3 H130985 9.962 6.392 22.200 1.1573 0.0816 0.3878 25454TIP3 H230986 10.065 6.500 22.175 -1.5906 3.0017 0.9815 25455TIP3 OH230987 2.527 0.284 2.333 -0.2662 0.4264 -0.2525 25455TIP3 H130988 2.512 0.192 2.356 0.4169 0.2985 -0.3027 25455TIP3 H230989 2.439 0.320 2.320 -0.5468 -0.1682 -0.0343 25456TIP3 OH230990 6.814 6.086 0.839 0.6087 0.3911 -0.4923 25456TIP3 H130991 6.909 6.095 0.842 0.4213 2.9523 2.1151 25456TIP3 H230992 6.798 5.994 0.862 2.4475 0.2761 0.5278 25457TIP3 OH230993 2.980 9.053 21.423 -0.0816 -0.2606 -0.3540 25457TIP3 H130994 2.996 9.058 21.329 -0.2950 0.0092 -0.3780 25457TIP3 H230995 2.893 9.013 21.430 0.1086 -0.6682 -0.2589 25458TIP3 OH230996 7.085 9.724 20.727 -0.2837 -0.2432 0.3455 25458TIP3 H130997 7.137 9.748 20.804 0.1603 0.2334 -0.0971 25458TIP3 H230998 7.109 9.633 20.709 0.7419 0.1104 -0.1211 25459TIP3 OH230999 5.063 9.152 21.333 -0.2584 0.2201 0.3022 25459TIP3 H131000 5.149 9.147 21.290 0.8992 3.4515 1.8893 25459TIP3 H231001 5.000 9.130 21.265 1.7539 -0.2348 -1.4960 25460TIP3 OH231002 0.507 2.194 19.377 0.1477 0.2782 0.0395 25460TIP3 H131003 0.533 2.190 19.285 2.9617 -2.1905 0.7671 25460TIP3 H231004 0.412 2.190 19.375 -0.0953 3.1281 -2.7593 25461TIP3 OH231005 7.007 6.293 1.691 0.0953 0.1435 0.0604 25461TIP3 H131006 7.005 6.388 1.684 -1.8600 0.4153 2.8331 25461TIP3 H231007 7.095 6.274 1.725 0.8756 0.7785 -1.4674 25462TIP3 OH231008 11.057 0.908 21.889 -0.0707 -0.2302 -0.0410 25462TIP3 H131009 11.075 0.937 21.800 -1.8762 -0.5897 -0.5619 25462TIP3 H231010 11.101 0.823 21.896 2.7708 1.1422 0.5342 25463TIP3 OH231011 4.110 0.455 2.539 0.4365 -0.1752 0.4923 25463TIP3 H131012 4.151 0.463 2.452 1.7001 4.3218 1.2201 25463TIP3 H231013 4.020 0.428 2.520 -0.0738 2.8637 -2.6407 25464TIP3 OH231014 1.924 10.305 20.448 -0.1234 -0.1281 -0.2315 25464TIP3 H131015 1.933 10.220 20.491 0.6366 0.9972 2.0175 25464TIP3 H231016 2.013 10.341 20.450 -0.6732 1.2522 0.0740 25465TIP3 OH231017 7.656 1.830 0.508 0.2019 -0.3620 0.4538 25465TIP3 H131018 7.636 1.755 0.452 1.4011 -0.9186 0.7457 25465TIP3 H231019 7.575 1.846 0.556 -0.5523 -0.4627 -0.7497 25466TIP3 OH231020 10.156 9.661 1.014 0.2882 -0.2724 -0.6359 25466TIP3 H131021 10.157 9.566 1.018 0.3607 -0.2754 -0.7315 25466TIP3 H231022 10.065 9.683 0.994 -0.0225 -0.2643 0.6998 25467TIP3 OH231023 4.268 10.682 20.866 -0.4910 -0.2340 0.1453 25467TIP3 H131024 4.272 10.588 20.851 -0.5348 -0.0051 -1.4363 25467TIP3 H231025 4.359 10.708 20.878 -0.0824 -0.0470 -2.6209 25468TIP3 OH231026 7.888 9.871 19.426 -0.1983 -0.0278 0.0668 25468TIP3 H131027 7.920 9.788 19.464 -0.0550 -0.1486 -0.3212 25468TIP3 H231028 7.932 9.939 19.477 0.3807 -0.1919 -0.2031 25469TIP3 OH231029 10.789 7.062 2.238 0.5391 0.1833 -0.3321 25469TIP3 H131030 10.855 7.055 2.170 -0.8161 2.0733 -1.9544 25469TIP3 H231031 10.706 7.049 2.192 -0.3049 -2.1280 1.6336 25470TIP3 OH231032 3.800 8.118 0.132 -0.1324 0.2055 -0.1988 25470TIP3 H131033 3.790 8.035 0.178 -0.7724 -0.5516 -1.6384 25470TIP3 H231034 3.880 8.109 0.082 1.2764 1.5218 1.6696 25471TIP3 OH231035 9.327 0.477 2.958 0.4617 0.0744 0.7645 25471TIP3 H131036 9.371 0.484 2.873 0.2500 2.1100 0.7775 25471TIP3 H231037 9.398 0.458 3.020 0.5555 -1.9335 0.1242 25472TIP3 OH231038 10.651 5.767 2.586 0.4832 0.1039 0.3481 25472TIP3 H131039 10.668 5.806 2.500 -0.4800 0.4694 0.3095 25472TIP3 H231040 10.637 5.842 2.644 0.5381 -0.1559 0.7037 25473TIP3 OH231041 11.475 10.932 21.985 0.0114 -0.1211 -0.1300 25473TIP3 H131042 11.548 10.989 22.010 0.1926 -0.3147 -0.2091 25473TIP3 H231043 11.477 10.862 22.050 -0.0003 -0.2149 -0.2325 25474TIP3 OH231044 6.829 1.049 0.415 0.0418 0.6477 0.1205 25474TIP3 H131045 6.758 1.083 0.469 0.0681 1.2211 -0.1952 25474TIP3 H231046 6.909 1.087 0.452 0.3968 -1.3285 1.5326 25475TIP3 OH231047 10.726 1.014 22.374 -0.1882 -0.7485 0.6051 25475TIP3 H131048 10.809 1.002 22.420 -0.6954 -0.7918 1.5284 25475TIP3 H231049 10.683 1.086 22.420 -0.0587 0.2384 -0.7588 25476TIP3 OH231050 10.325 0.136 18.987 0.1380 0.6276 -0.0620 25476TIP3 H131051 10.406 0.087 18.991 0.3246 0.7721 -1.6307 25476TIP3 H231052 10.279 0.101 18.911 -1.6865 -0.0428 1.2739 25477TIP3 OH231053 3.568 0.109 0.164 0.1611 0.2410 0.2616 25477TIP3 H131054 3.633 0.066 0.220 -0.0813 -0.1589 0.2375 25477TIP3 H231055 3.615 0.183 0.126 0.7423 -0.3125 -0.1209 25478TIP3 OH231056 4.211 1.455 2.808 -0.3374 -0.1407 -0.4744 25478TIP3 H131057 4.134 1.504 2.837 0.8973 2.1386 -0.7369 25478TIP3 H231058 4.221 1.480 2.716 -1.2467 -3.2078 -1.5311 25479TIP3 OH231059 2.276 7.134 20.576 0.1140 -0.1895 -0.0484 25479TIP3 H131060 2.229 7.192 20.636 3.2811 1.5864 0.9412 25479TIP3 H231061 2.345 7.190 20.538 2.4757 -2.9445 -0.1188 25480TIP3 OH231062 8.554 9.973 2.884 -0.5156 0.5787 -0.0367 25480TIP3 H131063 8.644 9.986 2.856 0.1889 1.2318 2.3314 25480TIP3 H231064 8.528 9.891 2.842 1.2660 0.2289 -0.5513 25481TIP3 OH231065 2.066 4.427 19.873 -0.3860 -0.5900 -0.3398 25481TIP3 H131066 2.095 4.457 19.959 1.3770 -0.1747 -1.0413 25481TIP3 H231067 2.019 4.502 19.835 2.1773 0.6560 -1.2431 25482TIP3 OH231068 7.598 3.420 0.970 -0.2661 -0.2705 0.1174 25482TIP3 H131069 7.594 3.327 0.995 0.6968 -0.2495 0.3924 25482TIP3 H231070 7.691 3.436 0.953 -0.4933 0.5226 -0.4267 25483TIP3 OH231071 7.643 0.675 0.864 -0.3943 0.0983 -0.2421 25483TIP3 H131072 7.722 0.647 0.818 0.2322 0.3637 0.6420 25483TIP3 H231073 7.637 0.769 0.847 0.8849 0.5858 1.6684 25484TIP3 OH231074 2.400 7.500 1.484 -0.0293 -0.1520 -0.3235 25484TIP3 H131075 2.386 7.592 1.509 0.9707 0.5506 -2.2014 25484TIP3 H231076 2.470 7.503 1.419 0.0726 -2.2764 -0.3679 25485TIP3 OH231077 1.314 7.931 1.467 -0.2256 -0.2081 0.2062 25485TIP3 H131078 1.350 7.904 1.383 0.7890 1.2324 0.1360 25485TIP3 H231079 1.378 7.901 1.532 -0.2369 0.0091 0.3192 25486TIP3 OH231080 1.741 2.149 19.505 0.8913 0.0992 -0.0429 25486TIP3 H131081 1.722 2.143 19.412 -0.6716 1.4328 0.1346 25486TIP3 H231082 1.660 2.120 19.548 2.1115 -2.1106 0.9834 25487TIP3 OH231083 7.767 6.854 2.951 0.2326 -0.0958 -0.6145 25487TIP3 H131084 7.737 6.884 3.037 2.0271 2.0612 -0.6425 25487TIP3 H231085 7.713 6.902 2.889 -0.0623 -0.5171 -0.6827 25488TIP3 OH231086 10.658 7.886 1.145 -0.7501 0.7246 0.0695 25488TIP3 H131087 10.619 7.925 1.224 -0.1597 1.4505 0.0080 25488TIP3 H231088 10.605 7.808 1.129 -1.4459 1.0593 0.6648 25489TIP3 OH231089 6.702 6.775 21.397 0.4677 -0.2083 0.2940 25489TIP3 H131090 6.671 6.842 21.459 -1.8474 -1.0224 0.1352 25489TIP3 H231091 6.760 6.719 21.449 0.6730 0.6387 1.0086 25490TIP3 OH231092 3.270 4.106 21.523 -0.3353 -0.2738 0.1798 25490TIP3 H131093 3.206 4.177 21.525 -0.0568 0.1405 -2.5274 25490TIP3 H231094 3.283 4.088 21.430 1.6683 -2.0227 0.7339 25491TIP3 OH231095 1.215 9.356 19.753 0.4219 0.3700 0.6665 25491TIP3 H131096 1.217 9.264 19.725 1.2567 0.1820 1.2980 25491TIP3 H231097 1.180 9.403 19.678 -1.9169 -0.6933 1.0142 25492TIP3 OH231098 7.834 2.540 19.712 0.3956 -0.4580 -0.1912 25492TIP3 H131099 7.927 2.518 19.700 0.7269 1.0478 -0.6578 25492TIP3 H231100 7.809 2.493 19.791 1.4023 -1.3401 -0.3696 25493TIP3 OH231101 7.461 3.630 2.387 -0.0606 -0.1915 -0.0176 25493TIP3 H131102 7.552 3.655 2.373 -0.4515 1.7331 0.5977 25493TIP3 H231103 7.417 3.650 2.304 -0.1525 0.0666 0.0923 25494TIP3 OH231104 3.991 -0.023 3.284 1.1401 0.6681 -0.7954 25494TIP3 H131105 4.019 -0.009 3.375 -1.1849 0.3848 0.0422 25494TIP3 H231106 3.937 0.053 3.264 0.0445 -0.2042 -1.2354 25495TIP3 OH231107 10.368 7.756 21.898 0.1623 -0.1217 0.3168 25495TIP3 H131108 10.401 7.795 21.817 -0.1973 -0.9075 -0.2236 25495TIP3 H231109 10.277 7.785 21.904 -1.0737 -3.0780 -1.6353 25496TIP3 OH231110 3.007 2.704 2.452 -0.3710 -0.2448 -0.1011 25496TIP3 H131111 2.936 2.647 2.482 -0.6301 -0.3876 -0.9518 25496TIP3 H231112 3.022 2.677 2.361 0.0084 0.5461 -0.2772 25497TIP3 OH231113 6.969 9.110 21.025 0.3839 -0.1877 -0.1695 25497TIP3 H131114 6.884 9.073 21.049 0.7394 -2.1822 -1.7636 25497TIP3 H231115 6.968 9.198 21.062 -2.2643 -0.2498 0.0597 25498TIP3 OH231116 2.257 3.107 1.214 0.4107 -0.5401 0.3686 25498TIP3 H131117 2.189 3.160 1.257 0.6926 0.7968 -0.7622 25498TIP3 H231118 2.273 3.152 1.131 2.1973 -1.2187 0.3155 25499TIP3 OH231119 4.985 8.575 3.043 0.9660 -0.1185 0.1837 25499TIP3 H131120 4.989 8.526 2.960 0.4136 -1.1385 0.7362 25499TIP3 H231121 5.062 8.546 3.092 -0.5586 -2.3199 1.4767 25500TIP3 OH231122 5.837 10.596 22.236 0.9059 -0.1857 -0.1849 25500TIP3 H131123 5.895 10.591 22.312 1.4628 1.0925 -0.5054 25500TIP3 H231124 5.852 10.683 22.199 -0.9103 0.0209 -0.5300 25501TIP3 OH231125 10.537 1.027 20.521 -0.1529 0.1650 0.1274 25501TIP3 H131126 10.489 1.077 20.587 -2.4751 -0.0060 -1.3097 25501TIP3 H231127 10.470 0.974 20.479 1.8580 -2.5551 0.0944 25502TIP3 OH231128 7.342 2.195 0.196 -0.1875 -0.1853 -0.2600 25502TIP3 H131129 7.425 2.236 0.220 -0.3986 0.5463 -0.7416 25502TIP3 H231130 7.364 2.103 0.181 0.3256 -0.2194 0.6707 25503TIP3 OH231131 6.858 7.517 1.817 0.3702 -0.1696 -0.3846 25503TIP3 H131132 6.918 7.525 1.743 1.0420 1.9710 0.3216 25503TIP3 H231133 6.913 7.526 1.895 -0.6700 0.3599 0.3242 25504TIP3 OH231134 6.255 2.688 21.439 0.0263 -0.4131 -0.5440 25504TIP3 H131135 6.338 2.649 21.411 0.1265 -0.0669 -0.7393 25504TIP3 H231136 6.275 2.781 21.452 0.0627 -0.6143 1.0115 25505TIP3 OH231137 9.709 2.600 2.630 0.3808 0.3596 0.4440 25505TIP3 H131138 9.761 2.535 2.583 1.9155 0.7135 1.5522 25505TIP3 H231139 9.705 2.566 2.720 -1.2542 0.4000 0.4081 25506TIP3 OH231140 8.357 8.676 22.383 0.1319 0.6100 0.6542 25506TIP3 H131141 8.391 8.604 22.331 0.6484 0.5713 1.0352 25506TIP3 H231142 8.308 8.731 22.321 1.0573 0.7789 0.0569 25507TIP3 OH231143 5.617 9.100 21.986 0.6690 0.9451 -0.3094 25507TIP3 H131144 5.673 9.171 21.955 -1.1477 3.2717 1.3697 25507TIP3 H231145 5.555 9.085 21.914 1.3895 0.6430 -0.8796 25508TIP3 OH231146 5.470 0.867 4.363 0.1504 -0.1828 -0.5964 25508TIP3 H131147 5.503 0.814 4.435 1.2643 0.8890 -0.2710 25508TIP3 H231148 5.531 0.941 4.359 -1.3092 1.0339 -1.0700 25509TIP3 OH231149 2.300 9.991 3.049 -0.0130 0.4782 -0.7332 25509TIP3 H131150 2.340 10.015 3.133 -1.2425 2.4217 -0.6496 25509TIP3 H231151 2.266 9.903 3.064 -0.6793 0.9870 1.0059 25510TIP3 OH231152 3.062 6.916 3.609 -0.0572 0.1646 0.7978 25510TIP3 H131153 3.132 6.863 3.572 -0.5946 -0.0077 -0.0061 25510TIP3 H231154 3.104 6.969 3.676 0.8366 0.0779 0.3143 25511TIP3 OH231155 4.976 4.665 3.214 0.3893 -0.0137 0.4663 25511TIP3 H131156 4.980 4.677 3.119 -2.5367 -1.6501 0.0272 25511TIP3 H231157 4.916 4.734 3.243 0.8860 0.1623 1.0795 25512TIP3 OH231158 6.644 9.198 0.309 0.0180 0.3489 -0.7061 25512TIP3 H131159 6.589 9.262 0.264 0.0891 0.8513 -0.0883 25512TIP3 H231160 6.648 9.228 0.399 -0.2992 -0.7656 -0.3025 25513TIP3 OH231161 9.982 3.177 3.170 1.0891 -0.3006 -0.4554 25513TIP3 H131162 9.968 3.143 3.258 -0.8446 1.2311 -0.0826 25513TIP3 H231163 9.913 3.136 3.117 1.8858 -0.7802 -1.1413 25514TIP3 OH231164 9.771 0.311 1.076 0.0689 -0.0939 -0.2059 25514TIP3 H131165 9.677 0.326 1.080 0.5167 3.0174 0.9978 25514TIP3 H231166 9.793 0.278 1.163 0.2979 0.8545 0.1065 25515TIP3 OH231167 6.680 2.270 2.573 0.3815 -0.2558 -0.2428 25515TIP3 H131168 6.767 2.281 2.536 0.8773 0.0112 0.9501 25515TIP3 H231169 6.669 2.346 2.630 -1.4717 0.8226 -1.9110 25516TIP3 OH231170 3.876 9.420 3.410 0.2083 -0.4147 -0.5347 25516TIP3 H131171 3.818 9.363 3.461 1.0513 -2.9158 -2.1717 25516TIP3 H231172 3.960 9.416 3.455 -0.0715 0.6771 0.1037 25517TIP3 OH231173 7.820 2.277 1.005 -0.2546 0.8487 -0.1388 25517TIP3 H131174 7.852 2.207 1.062 -1.3027 -1.0807 -1.7651 25517TIP3 H231175 7.837 2.358 1.053 -1.0574 -0.6391 2.8750 25518TIP3 OH231176 2.338 6.512 3.685 0.1100 0.1860 0.0983 25518TIP3 H131177 2.319 6.446 3.618 0.5780 -0.3161 0.4503 25518TIP3 H231178 2.298 6.592 3.651 2.7645 0.6984 -2.2151 25519TIP3 OH231179 1.257 8.794 1.295 0.0322 0.2386 0.4937 25519TIP3 H131180 1.282 8.789 1.203 1.4021 0.8938 0.8106 25519TIP3 H231181 1.183 8.855 1.296 0.8370 1.2531 -0.0280 25520TIP3 OH231182 1.684 5.859 21.319 0.9030 0.4733 -0.0493 25520TIP3 H131183 1.668 5.951 21.341 -0.7755 0.0714 0.5865 25520TIP3 H231184 1.709 5.818 21.402 -2.7473 -0.4821 0.7805 25521TIP3 OH231185 7.638 8.727 1.022 0.5950 -0.5730 -0.9875 25521TIP3 H131186 7.625 8.642 1.065 -1.4400 -0.3678 -1.0656 25521TIP3 H231187 7.706 8.770 1.073 1.4149 -2.0927 -0.7307 25522TIP3 OH231188 0.475 5.504 0.447 -0.2124 -0.1183 -0.3579 25522TIP3 H131189 0.407 5.550 0.495 1.8077 0.9004 1.6944 25522TIP3 H231190 0.557 5.543 0.477 1.5328 -3.5549 -0.1240 25523TIP3 OH231191 4.673 3.828 0.586 0.1314 0.6797 0.1579 25523TIP3 H131192 4.623 3.819 0.504 -3.8848 1.6471 2.2501 25523TIP3 H231193 4.693 3.921 0.592 -1.5673 1.0112 1.2268 25524TIP3 OH231194 2.703 11.083 22.308 0.6401 -0.0966 0.0744 25524TIP3 H131195 2.772 11.132 22.354 -0.0960 0.2073 0.8799 25524TIP3 H231196 2.703 10.997 22.351 0.9360 -0.3181 -0.3558 25525TIP3 OH231197 2.580 7.425 4.108 0.4043 -0.1460 -0.0015 25525TIP3 H131198 2.540 7.455 4.026 1.2874 2.3015 0.3776 25525TIP3 H231199 2.516 7.365 4.146 0.1395 -1.6705 -2.6339 25526TIP3 OH231200 6.177 0.434 2.830 -0.1472 0.1394 -0.0926 25526TIP3 H131201 6.111 0.367 2.809 -0.8835 0.8440 -0.0783 25526TIP3 H231202 6.182 0.488 2.751 -0.2669 0.6326 0.2304 25527TIP3 OH231203 2.401 8.623 20.004 0.1403 -0.1690 0.2112 25527TIP3 H131204 2.406 8.621 20.100 -0.5268 2.0810 0.3501 25527TIP3 H231205 2.345 8.699 19.985 0.8518 -0.1373 -1.9851 25528TIP3 OH231206 7.966 1.024 20.535 -0.4474 -0.5661 -0.1844 25528TIP3 H131207 7.908 1.075 20.591 -0.6588 -0.7307 -0.2507 25528TIP3 H231208 8.052 1.032 20.576 0.1581 2.2216 -1.7306 25529TIP3 OH231209 8.596 7.474 1.824 -0.4279 0.2341 0.3588 25529TIP3 H131210 8.564 7.512 1.906 0.0505 -1.6529 1.4837 25529TIP3 H231211 8.629 7.387 1.849 -0.4341 -0.4751 -1.8664 25530TIP3 OH231212 8.885 1.174 1.596 -0.0132 0.2739 0.0506 25530TIP3 H131213 8.818 1.105 1.597 0.2252 -0.2473 -4.1798 25530TIP3 H231214 8.904 1.189 1.689 -3.4427 -1.9826 1.3436 25531TIP3 OH231215 1.281 7.464 2.164 0.0810 -0.2093 -0.2336 25531TIP3 H131216 1.204 7.434 2.116 1.7164 -1.3794 -2.2836 25531TIP3 H231217 1.340 7.389 2.163 1.1651 0.5648 1.5396 25532TIP3 OH231218 8.627 8.006 0.571 -0.0481 -0.3139 0.1126 25532TIP3 H131219 8.651 7.976 0.484 1.7886 -1.2735 0.8906 25532TIP3 H231220 8.575 7.935 0.608 0.2158 -0.4364 0.2456 25533TIP3 OH231221 8.338 7.073 1.589 -0.0421 0.1954 0.5876 25533TIP3 H131222 8.304 7.006 1.530 0.9608 -0.8245 1.1255 25533TIP3 H231223 8.433 7.066 1.581 0.0888 0.9345 1.3466 25534TIP3 OH231224 0.305 10.230 20.018 -0.0474 0.2254 -0.2945 25534TIP3 H131225 0.244 10.299 20.045 -1.7558 -1.5618 0.6158 25534TIP3 H231226 0.368 10.224 20.090 0.0625 0.7458 -0.3417 25535TIP3 OH231227 0.899 1.973 19.813 0.0928 0.3027 -0.3980 25535TIP3 H131228 0.907 1.948 19.905 -0.6385 0.2447 -0.3472 25535TIP3 H231229 0.805 1.967 19.794 0.2684 0.0129 -1.2347 25536TIP3 OH231230 8.789 2.071 2.704 0.3520 -0.1595 0.3746 25536TIP3 H131231 8.819 2.147 2.653 3.5694 0.0472 2.2840 25536TIP3 H231232 8.818 1.995 2.654 -0.7788 -0.0986 -0.3941 25537TIP3 OH231233 6.328 2.964 19.833 0.3056 -0.0220 -0.0655 25537TIP3 H131234 6.412 3.011 19.830 0.7064 -0.7585 -0.9122 25537TIP3 H231235 6.345 2.889 19.890 0.1031 0.0468 0.0834 25538TIP3 OH231236 3.829 6.158 19.841 -0.4811 0.8720 0.5781 25538TIP3 H131237 3.853 6.066 19.856 -2.1993 0.0912 -1.0806 25538TIP3 H231238 3.902 6.208 19.878 2.1277 -1.2133 -1.3614 25539TIP3 OH231239 10.277 2.005 2.145 -0.1416 -0.6056 0.6974 25539TIP3 H131240 10.369 2.019 2.164 0.1323 -0.7951 -0.4316 25539TIP3 H231241 10.237 1.986 2.231 0.9717 -1.1667 1.1040 25540TIP3 OH231242 1.243 1.877 19.261 -0.0179 0.5415 0.0276 25540TIP3 H131243 1.191 1.922 19.327 -0.3705 -0.3658 0.3767 25540TIP3 H231244 1.327 1.860 19.303 -0.7739 -1.4657 0.8465 25541TIP3 OH231245 1.784 10.231 20.223 0.0309 0.5452 -0.0894 25541TIP3 H131246 1.809 10.139 20.226 -1.0793 0.2430 1.1113 25541TIP3 H231247 1.816 10.267 20.306 -1.9658 0.5330 0.7387 25542TIP3 OH231248 6.489 9.924 22.429 -1.0257 -0.3047 -0.2678 25542TIP3 H131249 6.585 9.922 22.429 -1.0302 -1.6878 -0.0891 25542TIP3 H231250 6.467 9.970 22.348 -0.2367 2.4576 0.9881 25543TIP3 OH231251 11.264 11.524 1.272 -0.0619 -0.2573 -0.0327 25543TIP3 H131252 11.209 11.600 1.257 -2.3244 -1.8017 -0.1042 25543TIP3 H231253 11.243 11.496 1.361 1.2719 -0.4218 0.2572 25544TIP3 OH231254 11.430 7.416 1.521 0.3265 -0.0679 -0.4824 25544TIP3 H131255 11.384 7.448 1.444 -1.5260 1.7126 1.2516 25544TIP3 H231256 11.487 7.487 1.547 -2.1282 1.1791 2.0689 25545TIP3 OH231257 7.077 8.905 2.755 0.3137 -0.2591 -0.1792 25545TIP3 H131258 7.049 8.983 2.707 -1.0082 0.2875 1.3529 25545TIP3 H231259 7.006 8.889 2.818 1.2545 -1.8129 0.5636 25546TIP3 OH231260 9.650 6.618 0.469 0.4070 -0.2051 -0.4178 25546TIP3 H131261 9.721 6.618 0.533 0.9746 -1.0424 -1.0241 25546TIP3 H231262 9.600 6.697 0.488 2.5477 1.4042 -1.1157 25547TIP3 OH231263 8.125 11.312 2.321 0.0938 0.5589 -0.2341 25547TIP3 H131264 8.182 11.360 2.382 0.7309 -1.0146 0.4854 25547TIP3 H231265 8.049 11.288 2.374 -0.9639 2.1006 -1.0217 25548TIP3 OH231266 10.694 6.145 20.656 -0.5240 0.3155 0.3857 25548TIP3 H131267 10.789 6.140 20.643 -0.7666 -0.9360 -1.2047 25548TIP3 H231268 10.668 6.057 20.683 -1.3087 0.5030 0.2853 25549TIP3 OH231269 7.462 2.356 21.305 0.2041 -0.0554 -0.2153 25549TIP3 H131270 7.413 2.414 21.364 -0.7532 -0.4315 -0.6202 25549TIP3 H231271 7.527 2.314 21.361 0.7596 1.2179 0.1330 25550TIP3 OH231272 10.466 8.638 21.818 -0.4129 0.2723 -0.4965 25550TIP3 H131273 10.436 8.601 21.901 -0.4722 1.5913 0.0952 25550TIP3 H231274 10.543 8.586 21.795 0.1904 0.5069 0.9022 25551TIP3 OH231275 11.492 7.869 2.874 -0.4328 0.2644 0.2465 25551TIP3 H131276 11.554 7.808 2.834 -1.4076 0.6297 -1.9921 25551TIP3 H231277 11.437 7.815 2.930 0.4202 -0.4338 0.4337 25552TIP3 OH231278 3.235 8.579 4.454 0.2778 -0.2705 -0.0527 25552TIP3 H131279 3.233 8.614 4.365 -1.0245 0.0633 0.0830 25552TIP3 H231280 3.143 8.565 4.476 0.5726 -0.2713 1.2762 25553TIP3 OH231281 7.255 6.646 19.697 -0.4790 0.0952 0.1892 25553TIP3 H131282 7.212 6.645 19.783 0.9993 -1.2150 0.9570 25553TIP3 H231283 7.339 6.689 19.713 -0.0847 -0.3902 -0.5639 25554TIP3 OH231284 3.302 11.120 0.252 -0.2298 -0.4101 -0.4709 25554TIP3 H131285 3.331 11.163 0.332 -1.9822 -0.3133 0.1499 25554TIP3 H231286 3.268 11.035 0.280 -0.6177 -0.4895 -1.1422 25555TIP3 OH231287 8.582 6.036 3.025 -0.4987 -0.3253 -0.3296 25555TIP3 H131288 8.559 6.002 2.938 0.2945 -1.4856 -0.1019 25555TIP3 H231289 8.661 6.088 3.010 -2.0276 2.0570 -0.7799 25556TIP3 OH231290 1.585 4.779 3.883 -0.1504 0.2217 -0.1547 25556TIP3 H131291 1.503 4.734 3.860 -0.8415 1.5945 -0.5082 25556TIP3 H231292 1.653 4.729 3.838 -0.7944 -0.8940 0.0673 25557TIP3 OH231293 9.017 0.416 19.758 -0.0849 0.0860 -0.2282 25557TIP3 H131294 9.018 0.361 19.679 0.6297 0.6626 -0.6341 25557TIP3 H231295 9.102 0.460 19.758 0.0349 -0.1096 1.0243 25558TIP3 OH231296 2.171 3.731 19.981 -0.1669 0.2796 0.5983 25558TIP3 H131297 2.171 3.827 19.983 -2.4475 0.3304 1.4337 25558TIP3 H231298 2.116 3.706 20.055 0.8851 -1.7167 0.7675 25559TIP3 OH231299 10.421 6.795 22.434 -0.3064 0.4214 0.2719 25559TIP3 H131300 10.498 6.826 22.386 -0.4737 0.0940 -0.2226 25559TIP3 H231301 10.420 6.846 22.514 -0.3860 1.4548 -0.3724 25560TIP3 OH231302 6.439 5.636 22.071 -0.3980 -0.4551 -0.3329 25560TIP3 H131303 6.385 5.585 22.131 0.8194 -1.0087 0.3324 25560TIP3 H231304 6.527 5.599 22.081 0.5824 1.8971 0.3274 25561TIP3 OH231305 0.355 7.702 19.366 -0.4050 0.7278 -0.2405 25561TIP3 H131306 0.310 7.712 19.449 0.0895 0.4403 0.0693 25561TIP3 H231307 0.340 7.611 19.341 -0.4917 0.7938 -0.4286 25562TIP3 OH231308 7.919 10.527 19.663 0.0907 0.1085 0.0339 25562TIP3 H131309 7.933 10.465 19.592 1.9543 -0.4866 0.8713 25562TIP3 H231310 7.943 10.612 19.626 -0.0174 -0.0311 -0.3661 25563TIP3 OH231311 10.299 2.336 0.005 0.2205 0.4063 0.0498 25563TIP3 H131312 10.347 2.276 0.062 -0.1365 0.3597 0.3041 25563TIP3 H231313 10.366 2.399 -0.024 1.4552 -2.0831 -3.0915 25564TIP3 OH231314 10.141 4.760 21.264 -0.1852 0.2584 0.0891 25564TIP3 H131315 10.063 4.816 21.268 -0.9394 -0.7900 0.5110 25564TIP3 H231316 10.177 4.776 21.177 1.3019 3.5427 1.1188 25565TIP3 OH231317 2.190 1.590 21.285 0.5883 0.2883 0.5066 25565TIP3 H131318 2.278 1.607 21.252 0.3948 0.0861 -0.1324 25565TIP3 H231319 2.159 1.514 21.235 -1.3674 2.5620 -2.0692 25566TIP3 OH231320 6.106 0.079 18.804 0.0504 0.2296 0.6698 25566TIP3 H131321 6.017 0.109 18.823 0.3488 0.5633 1.6233 25566TIP3 H231322 6.161 0.154 18.826 0.6741 -0.4544 1.5340 25567TIP3 OH231323 11.386 8.413 1.241 0.4065 -0.2469 -0.0035 25567TIP3 H131324 11.305 8.367 1.217 0.8611 -0.3210 -1.4884 25567TIP3 H231325 11.358 8.503 1.258 0.2042 0.1991 -2.3087 25568TIP3 OH231326 1.921 9.296 3.672 -1.1017 0.4626 0.2969 25568TIP3 H131327 1.867 9.241 3.728 -1.0166 1.3345 1.2679 25568TIP3 H231328 1.993 9.325 3.729 1.0870 -1.6049 -1.2569 25569TIP3 OH231329 3.969 8.849 21.658 0.3667 0.7402 -0.0814 25569TIP3 H131330 3.992 8.817 21.571 -3.3662 -2.3449 -0.1892 25569TIP3 H231331 3.911 8.923 21.643 -0.7769 -0.1771 -0.3234 25570TIP3 OH231332 3.944 10.462 2.696 0.1431 0.0740 0.4710 25570TIP3 H131333 3.922 10.407 2.771 -0.2760 1.0227 1.0557 25570TIP3 H231334 3.946 10.401 2.622 1.7489 -1.1012 1.4074 25571TIP3 OH231335 2.651 3.831 2.219 0.5773 0.1346 0.3139 25571TIP3 H131336 2.722 3.815 2.281 -0.6062 -1.6774 1.3231 25571TIP3 H231337 2.583 3.873 2.271 0.3203 0.4262 -0.2516 25572TIP3 OH231338 2.852 3.149 1.492 -0.3311 0.0890 -0.7986 25572TIP3 H131339 2.780 3.100 1.532 -1.1499 0.5591 -1.6413 25572TIP3 H231340 2.831 3.149 1.399 1.9332 -1.6474 -1.3796 25573TIP3 OH231341 8.320 8.086 2.252 0.6665 0.0421 0.3167 25573TIP3 H131342 8.395 8.040 2.288 1.3923 0.2227 -0.8939 25573TIP3 H231343 8.266 8.018 2.212 2.0950 0.2070 -2.1052 25574TIP3 OH231344 8.715 10.831 3.489 0.4182 0.3732 -0.0632 25574TIP3 H131345 8.773 10.900 3.521 0.7439 0.5505 -1.0118 25574TIP3 H231346 8.740 10.754 3.540 1.7275 0.3654 -0.6657 25575TIP3 OH231347 5.839 0.136 18.819 -0.0892 0.1737 0.6255 25575TIP3 H131348 5.851 0.223 18.858 0.5378 0.2158 0.3543 25575TIP3 H231349 5.768 0.097 18.871 0.5133 0.3412 1.6101 25576TIP3 OH231350 9.468 7.725 3.241 -0.1554 0.2615 -0.2998 25576TIP3 H131351 9.559 7.754 3.239 -0.2290 0.4731 -0.8192 25576TIP3 H231352 9.444 7.716 3.149 -0.0671 -1.6784 -0.1773 25577TIP3 OH231353 1.607 2.456 0.774 -0.0602 -0.5151 -0.1833 25577TIP3 H131354 1.636 2.421 0.689 0.6907 2.9391 -1.4851 25577TIP3 H231355 1.682 2.441 0.832 -0.3639 -2.3690 -0.1823 25578TIP3 OH231356 3.723 0.449 19.440 0.2945 -0.8591 0.1276 25578TIP3 H131357 3.791 0.514 19.422 1.6681 -1.7897 1.6781 25578TIP3 H231358 3.679 0.482 19.518 -1.1430 -0.2140 -0.9231 25579TIP3 OH231359 2.420 7.831 20.620 -0.0241 -0.6056 0.3778 25579TIP3 H131360 2.455 7.919 20.608 1.3368 -1.1404 0.2194 25579TIP3 H231361 2.430 7.813 20.714 -1.0795 -0.2959 0.5635 25580TIP3 OH231362 8.926 11.015 19.977 -0.2271 -0.1354 -0.1471 25580TIP3 H131363 8.860 11.050 19.917 0.3795 2.0980 0.3883 25580TIP3 H231364 8.963 11.093 20.019 0.2828 -1.5386 2.1739 25581TIP3 OH231365 3.320 10.950 21.912 -0.1270 -0.3638 -0.1271 25581TIP3 H131366 3.297 10.857 21.914 1.8570 -0.9419 -1.2852 25581TIP3 H231367 3.309 10.980 22.002 -2.9196 -1.1065 -0.1182 25582TIP3 OH231368 9.793 10.544 2.093 -0.0241 0.2833 0.3186 25582TIP3 H131369 9.883 10.576 2.098 -0.3241 1.2838 -0.5639 25582TIP3 H231370 9.797 10.470 2.032 0.0274 0.9973 -0.5639 25583TIP3 OH231371 10.581 1.987 20.815 0.7459 0.2445 -0.1629 25583TIP3 H131372 10.664 2.008 20.773 1.5033 0.0011 1.1639 25583TIP3 H231373 10.576 1.892 20.812 -1.0834 0.3012 -3.1334 25584TIP3 OH231374 11.299 9.239 1.947 0.0672 -0.3793 0.8170 25584TIP3 H131375 11.210 9.212 1.920 -0.0712 1.0501 -0.2902 25584TIP3 H231376 11.357 9.194 1.885 -0.0332 0.2683 0.2406 25585TIP3 OH231377 1.698 2.670 22.138 -0.2034 -0.0878 -0.0321 25585TIP3 H131378 1.644 2.633 22.069 0.3524 1.3322 -1.2898 25585TIP3 H231379 1.779 2.618 22.136 -0.4853 -0.5342 0.0807 25586TIP3 OH231380 11.296 10.483 20.872 0.6730 -0.2228 -0.1189 25586TIP3 H131381 11.331 10.545 20.807 0.8703 2.4542 2.3653 25586TIP3 H231382 11.205 10.508 20.883 0.2682 -1.5364 -0.2526 25587TIP3 OH231383 10.140 9.746 1.775 -0.1516 -0.5700 0.5790 25587TIP3 H131384 10.085 9.751 1.853 -1.1535 -1.9037 -0.0034 25587TIP3 H231385 10.230 9.746 1.809 -0.5719 -1.4415 1.7559 25588TIP3 OH231386 2.479 4.483 19.242 -0.7174 -0.2063 -0.0652 25588TIP3 H131387 2.388 4.471 19.214 -0.3746 -2.2204 -0.4856 25588TIP3 H231388 2.531 4.473 19.163 -0.0609 0.1273 0.3054 25589TIP3 OH231389 7.018 10.360 20.760 0.3226 -0.1865 0.2556 25589TIP3 H131390 7.093 10.300 20.765 0.2282 -0.4727 -1.1230 25589TIP3 H231391 6.972 10.348 20.843 0.8998 -1.2432 0.4469 25590TIP3 OH231392 1.050 0.602 2.859 -0.2538 0.0507 -0.3334 25590TIP3 H131393 0.994 0.545 2.807 -1.2849 1.8351 -1.3089 25590TIP3 H231394 1.089 0.545 2.925 -1.3919 -1.6936 -1.0984 25591TIP3 OH231395 6.326 1.643 20.653 0.0494 0.1737 -0.2589 25591TIP3 H131396 6.317 1.696 20.733 -0.0640 -0.6407 0.2834 25591TIP3 H231397 6.418 1.620 20.651 -0.3782 -1.8895 1.0364 25592TIP3 OH231398 3.492 7.800 21.229 -0.3047 0.2219 -0.4176 25592TIP3 H131399 3.404 7.764 21.238 -0.7728 0.9979 -1.6806 25592TIP3 H231400 3.526 7.761 21.149 1.1486 -1.3109 0.8639 25593TIP3 OH231401 7.180 0.851 0.249 0.1733 -0.3366 -0.6491 25593TIP3 H131402 7.218 0.880 0.331 0.3874 -0.1651 -0.8090 25593TIP3 H231403 7.223 0.767 0.231 -1.5095 -1.5350 0.5730 25594TIP3 OH231404 7.484 8.804 2.551 -0.0321 -0.1098 -0.1654 25594TIP3 H131405 7.389 8.798 2.557 -0.0224 -2.5697 -1.3538 25594TIP3 H231406 7.500 8.886 2.503 -1.4658 0.6730 0.6241 25595TIP3 OH231407 6.194 10.575 3.867 -0.1364 0.3013 0.4790 25595TIP3 H131408 6.101 10.591 3.851 -0.0359 2.3556 1.5617 25595TIP3 H231409 6.230 10.553 3.781 -1.6847 -1.0767 0.1444 25596TIP3 OH231410 5.595 5.077 3.328 -0.4363 -0.7629 -0.3621 25596TIP3 H131411 5.690 5.075 3.319 -0.1953 -0.9880 1.8129 25596TIP3 H231412 5.566 4.996 3.285 0.5694 -1.7435 0.7072 25597TIP3 OH231413 3.227 2.069 1.231 -0.1333 -0.1944 -0.3865 25597TIP3 H131414 3.260 2.107 1.312 0.1180 -0.2952 -0.4412 25597TIP3 H231415 3.151 2.017 1.257 -0.2582 0.0488 -0.2626 25598TIP3 OH231416 7.840 5.461 3.310 -0.5155 -0.0988 -0.7976 25598TIP3 H131417 7.894 5.472 3.232 0.3912 0.6243 -0.0970 25598TIP3 H231418 7.800 5.547 3.324 -0.2855 -0.0787 -0.2075 25599TIP3 OH231419 2.400 10.610 21.294 -0.0943 -0.6718 0.5465 25599TIP3 H131420 2.407 10.700 21.324 -1.3529 -0.6515 0.8306 25599TIP3 H231421 2.353 10.565 21.364 -0.3771 -1.3131 -0.0440 25600TIP3 OH231422 6.044 8.445 0.849 0.2863 -0.4585 0.1795 25600TIP3 H131423 6.014 8.536 0.852 0.6053 -0.3331 -0.2950 25600TIP3 H231424 6.118 8.446 0.788 0.5049 -0.9774 0.4258 25601TIP3 OH231425 0.856 7.822 20.539 0.1217 0.1682 -0.3113 25601TIP3 H131426 0.823 7.774 20.615 1.9619 -0.8785 -0.1081 25601TIP3 H231427 0.909 7.892 20.576 -1.0150 1.2349 -0.6359 25602TIP3 OH231428 7.839 3.863 0.713 0.8471 0.3784 0.2973 25602TIP3 H131429 7.839 3.818 0.797 1.0097 -0.2094 -0.0139 25602TIP3 H231430 7.774 3.816 0.661 3.6164 -1.9628 -1.3164 25603TIP3 OH231431 2.172 0.121 1.367 -0.9135 0.5745 -0.1258 25603TIP3 H131432 2.255 0.080 1.389 -0.9037 0.8644 0.3913 25603TIP3 H231433 2.140 0.072 1.291 0.0858 0.9411 -0.7958 25604TIP3 OH231434 1.338 1.744 19.635 -0.4048 0.6826 0.3523 25604TIP3 H131435 1.253 1.767 19.674 -0.5944 1.0799 -0.2810 25604TIP3 H231436 1.397 1.738 19.710 -0.7634 1.4472 0.7168 25605TIP3 OH231437 3.691 5.797 22.162 0.0749 0.4209 0.1423 25605TIP3 H131438 3.681 5.801 22.257 -0.0398 0.6078 0.1237 25605TIP3 H231439 3.606 5.766 22.130 -0.4775 2.0129 -0.0158 25606TIP3 OH231440 11.471 0.128 20.115 0.3812 0.0519 -0.1052 25606TIP3 H131441 11.494 0.221 20.115 0.7579 -0.0365 -0.5280 25606TIP3 H231442 11.424 0.115 20.033 -0.1014 -0.0334 0.1789 25607TIP3 OH231443 3.030 2.135 20.287 0.3960 -0.3284 -0.5921 25607TIP3 H131444 2.988 2.122 20.202 0.8523 -2.3017 -0.5694 25607TIP3 H231445 3.005 2.058 20.338 -1.2266 1.5777 1.6972 25608TIP3 OH231446 2.010 3.339 2.583 -0.2934 0.0052 0.2603 25608TIP3 H131447 2.051 3.296 2.509 -0.4342 -1.3740 0.9599 25608TIP3 H231448 1.979 3.423 2.548 -1.3912 -1.0982 -1.5226 25609TIP3 OH231449 7.239 6.970 22.552 0.3670 -0.5164 0.7573 25609TIP3 H131450 7.195 6.889 22.526 0.8526 -0.7075 0.5164 25609TIP3 H231451 7.247 7.020 22.471 0.6872 -0.5302 0.7787 25610TIP3 OH231452 8.927 3.634 1.200 -0.0093 0.0628 -0.0815 25610TIP3 H131453 8.992 3.630 1.270 -0.2313 0.2526 0.1378 25610TIP3 H231454 8.955 3.708 1.147 -1.6736 2.0683 1.6706 25611TIP3 OH231455 7.970 7.052 3.557 -0.5668 -0.1603 0.2409 25611TIP3 H131456 8.013 7.137 3.547 -1.3630 0.2264 0.0236 25611TIP3 H231457 8.042 6.991 3.572 0.3076 0.0614 -2.5221 25612TIP3 OH231458 5.324 3.064 22.101 0.0840 0.4623 0.2773 25612TIP3 H131459 5.367 2.981 22.123 0.1844 0.9166 1.8797 25612TIP3 H231460 5.311 3.060 22.006 2.5862 -0.1955 -0.0873 25613TIP3 OH231461 10.759 0.099 4.299 0.1192 0.0197 -0.5498 25613TIP3 H131462 10.798 0.012 4.303 -2.4081 -1.1633 0.5490 25613TIP3 H231463 10.720 0.103 4.211 1.4028 0.6586 -1.1257 25614TIP3 OH231464 8.640 1.572 20.803 0.4029 0.3169 -0.0420 25614TIP3 H131465 8.637 1.504 20.870 -0.9172 1.2677 0.9045 25614TIP3 H231466 8.718 1.551 20.752 0.1535 -1.7806 0.3353 25615TIP3 OH231467 11.017 2.409 21.201 0.4400 -0.3080 -0.1773 25615TIP3 H131468 11.058 2.368 21.125 0.8628 -0.0831 -0.0755 25615TIP3 H231469 10.925 2.384 21.196 0.1544 0.9241 -1.5985 25616TIP3 OH231470 11.517 5.027 21.590 0.0635 -0.2642 -1.0091 25616TIP3 H131471 11.585 4.983 21.540 0.9898 -0.1245 0.0825 25616TIP3 H231472 11.511 5.114 21.552 0.7386 -0.1642 -0.8941 25617TIP3 OH231473 9.065 6.670 2.924 0.1510 0.0447 0.1756 25617TIP3 H131474 9.155 6.639 2.933 -0.2353 -0.8563 1.1687 25617TIP3 H231475 9.073 6.760 2.891 1.4667 0.4417 1.4720 25618TIP3 OH231476 2.649 1.443 20.350 -0.0766 0.2403 0.5327 25618TIP3 H131477 2.662 1.362 20.400 -0.7545 1.0296 2.0470 25618TIP3 H231478 2.555 1.458 20.353 -0.0777 0.5194 -0.6727 25619TIP3 OH231479 1.688 7.346 19.459 0.1992 0.0875 -0.2297 25619TIP3 H131480 1.668 7.376 19.547 0.6403 0.5189 -0.2720 25619TIP3 H231481 1.683 7.424 19.404 -0.7839 -0.3002 -0.7213 25620TIP3 OH231482 10.645 5.086 20.269 -0.2685 0.0458 0.3229 25620TIP3 H131483 10.589 5.048 20.337 -1.3550 0.4039 -0.3631 25620TIP3 H231484 10.611 5.175 20.256 2.5652 1.6095 2.3167 25621TIP3 OH231485 8.584 6.339 3.444 1.0039 -0.1495 0.2056 25621TIP3 H131486 8.541 6.255 3.426 -0.6708 0.7657 -0.3216 25621TIP3 H231487 8.526 6.382 3.507 1.7882 0.6550 0.3928 25622TIP3 OH231488 1.445 2.117 19.131 0.5492 -0.2771 0.1222 25622TIP3 H131489 1.367 2.092 19.082 0.0404 0.6465 0.4270 25622TIP3 H231490 1.518 2.096 19.073 0.0540 -0.8250 -0.3101 25623TIP3 OH231491 7.644 3.473 2.649 -0.0335 0.3869 -1.0888 25623TIP3 H131492 7.627 3.388 2.689 -1.0536 0.1231 -2.0220 25623TIP3 H231493 7.647 3.455 2.555 1.6085 1.1044 -1.2018 25624TIP3 OH231494 2.090 4.891 19.309 -0.1339 0.3927 -0.1603 25624TIP3 H131495 2.134 4.968 19.346 -2.5552 1.9014 -0.2211 25624TIP3 H231496 2.001 4.895 19.344 -0.8146 -1.4422 -1.5228 25625TIP3 OH231497 3.104 4.595 21.985 -0.5418 -0.0535 0.0608 25625TIP3 H131498 3.043 4.525 21.961 -0.3565 0.1144 -0.9541 25625TIP3 H231499 3.174 4.590 21.919 -0.3757 0.8967 0.1482 25626TIP3 OH231500 2.546 11.255 20.635 0.2428 0.0654 -0.4051 25626TIP3 H131501 2.556 11.282 20.726 2.9570 0.6572 -0.7796 25626TIP3 H231502 2.544 11.160 20.637 -2.7358 0.0316 0.4122 25627TIP3 OH231503 10.218 2.434 19.265 0.6229 -0.6663 -0.1486 25627TIP3 H131504 10.278 2.502 19.295 -0.3704 -0.5281 1.7088 25627TIP3 H231505 10.243 2.356 19.314 0.4212 -1.0951 -0.7110 25628TIP3 OH231506 3.916 1.106 20.855 -0.3891 0.0043 -0.6150 25628TIP3 H131507 3.879 1.157 20.927 1.2275 3.2247 -1.8809 25628TIP3 H231508 3.997 1.070 20.891 0.1988 1.2442 -0.6297 25629TIP3 OH231509 8.809 9.065 1.844 0.3382 -0.7695 -0.2062 25629TIP3 H131510 8.771 9.153 1.845 0.6357 -0.6270 -0.8113 25629TIP3 H231511 8.883 9.069 1.904 -0.6176 -1.0643 1.0279 25630TIP3 OH231512 6.626 8.496 1.566 0.1340 0.9052 -0.2690 25630TIP3 H131513 6.678 8.415 1.564 1.6286 1.8322 -0.5616 25630TIP3 H231514 6.583 8.499 1.480 0.7492 0.8397 -0.5846 25631TIP3 OH231515 5.912 3.051 21.061 0.1503 -0.1105 0.1437 25631TIP3 H131516 5.984 3.004 21.104 1.7918 0.5076 -1.7498 25631TIP3 H231517 5.881 2.990 20.993 0.9594 0.7206 -1.0178 25632TIP3 OH231518 11.058 10.136 1.599 -0.4384 0.0190 -0.3388 25632TIP3 H131519 11.102 10.159 1.517 -0.9958 2.1941 -0.0981 25632TIP3 H231520 10.965 10.128 1.575 -0.6661 1.0852 0.1089 25633TIP3 OH231521 3.169 10.643 1.124 -0.2634 -0.0129 -0.1982 25633TIP3 H131522 3.174 10.708 1.054 1.8176 -0.8315 -0.8795 25633TIP3 H231523 3.135 10.692 1.200 -0.3143 1.4430 -1.1265 25634TIP3 OH231524 4.153 8.621 1.101 -0.1416 -0.1555 0.3305 25634TIP3 H131525 4.119 8.664 1.180 -0.2603 0.0546 0.1674 25634TIP3 H231526 4.185 8.693 1.047 1.4130 -0.4107 0.8723 25635TIP3 OH231527 3.113 7.058 19.806 0.2835 0.2038 -0.2357 25635TIP3 H131528 3.082 6.977 19.764 -0.6249 0.4866 -0.1261 25635TIP3 H231529 3.040 7.086 19.861 0.1307 1.7054 -1.1409 25636TIP3 OH231530 10.446 3.630 2.356 0.0073 0.6502 0.1240 25636TIP3 H131531 10.431 3.546 2.314 -0.1661 1.5347 -1.6975 25636TIP3 H231532 10.399 3.625 2.439 1.1487 -1.5063 0.7051 25637TIP3 OH231533 1.031 -0.014 1.352 0.9155 0.0167 -0.2429 25637TIP3 H131534 1.056 0.059 1.295 1.3652 1.4181 1.6787 25637TIP3 H231535 0.935 -0.013 1.352 0.9224 0.8190 0.0281 25638TIP3 OH231536 9.755 9.007 0.026 -1.0352 0.2487 -0.7621 25638TIP3 H131537 9.776 9.032 0.116 -1.7486 -0.3200 -0.4291 25638TIP3 H231538 9.735 9.090 -0.018 0.3564 0.6474 -0.6980 25639TIP3 OH231539 5.207 0.345 21.872 0.2442 0.1079 0.4364 25639TIP3 H131540 5.276 0.381 21.818 -0.4591 0.2561 -0.3828 25639TIP3 H231541 5.171 0.273 21.820 -1.4239 1.1834 0.0268 25640TIP3 OH231542 1.537 9.581 20.091 0.0784 -0.1494 0.3040 25640TIP3 H131543 1.456 9.575 20.141 -0.6796 1.2279 -0.7176 25640TIP3 H231544 1.533 9.506 20.031 -0.5505 0.0390 0.1040 25641TIP3 OH231545 9.825 4.025 19.101 0.1165 0.1714 -0.1729 25641TIP3 H131546 9.850 3.932 19.105 1.8772 0.6295 3.1594 25641TIP3 H231547 9.891 4.065 19.046 0.0245 -0.3362 -0.6719 25642TIP3 OH231548 7.621 3.821 19.925 -0.3431 0.0314 0.3091 25642TIP3 H131549 7.583 3.891 19.873 0.5222 0.6823 0.5374 25642TIP3 H231550 7.712 3.847 19.939 -0.3886 -0.4240 1.6339 25643TIP3 OH231551 0.171 2.127 2.089 0.4091 -0.2552 0.1811 25643TIP3 H131552 0.153 2.118 2.182 0.9359 1.5510 0.5032 25643TIP3 H231553 0.087 2.152 2.050 0.2193 -0.8778 0.1896 25644TIP3 OH231554 1.380 4.691 21.116 0.0518 0.0401 -0.0359 25644TIP3 H131555 1.474 4.711 21.111 0.1526 -0.6479 -1.5534 25644TIP3 H231556 1.346 4.751 21.182 1.7877 -0.6265 1.5567 25645TIP3 OH231557 6.740 4.611 21.864 -0.0188 0.1815 0.0761 25645TIP3 H131558 6.792 4.532 21.852 1.0080 0.7221 0.8713 25645TIP3 H231559 6.652 4.578 21.883 0.1520 -0.7458 -0.6658 25646TIP3 OH231560 9.188 7.130 22.242 0.3762 -0.4515 -0.6628 25646TIP3 H131561 9.232 7.119 22.326 -0.3909 0.4281 -0.1339 25646TIP3 H231562 9.220 7.213 22.208 -0.1079 -0.2954 -0.7487 25647TIP3 OH231563 3.251 7.630 21.125 -0.4242 -0.4781 0.3581 25647TIP3 H131564 3.227 7.700 21.065 2.1483 -0.2024 -0.4875 25647TIP3 H231565 3.204 7.553 21.093 1.9123 -0.7083 -3.0753 25648TIP3 OH231566 9.570 10.118 20.932 -0.1547 -0.0798 0.4018 25648TIP3 H131567 9.570 10.046 20.869 -1.4770 0.7607 -0.6001 25648TIP3 H231568 9.484 10.114 20.973 -0.2021 0.8509 0.4171 25649TIP3 OH231569 11.277 10.882 20.941 0.2227 0.3224 -0.2149 25649TIP3 H131570 11.264 10.825 20.866 -0.4979 -1.0865 0.9311 25649TIP3 H231571 11.367 10.865 20.969 0.3097 0.4312 -0.4319 25650TIP3 OH231572 8.140 3.184 0.815 0.2845 -0.0341 -0.5855 25650TIP3 H131573 8.095 3.161 0.733 0.2770 -1.5473 -0.1857 25650TIP3 H231574 8.233 3.173 0.795 0.2357 -1.9860 0.0007 25651TIP3 OH231575 2.133 4.035 1.243 0.3637 -0.3203 0.1452 25651TIP3 H131576 2.076 3.974 1.289 -0.2704 -0.4049 -0.7369 25651TIP3 H231577 2.128 4.115 1.295 -1.3383 -0.0117 -0.4279 25652TIP3 OH231578 8.335 8.578 0.276 -0.2621 0.9110 0.5520 25652TIP3 H131579 8.318 8.497 0.325 2.3029 0.6366 1.1420 25652TIP3 H231580 8.268 8.639 0.306 -0.2795 -0.0203 2.5752 25653TIP3 OH231581 11.059 6.325 2.245 0.0161 0.2956 -0.6554 25653TIP3 H131582 11.023 6.240 2.221 0.5209 0.3161 -1.5150 25653TIP3 H231583 10.987 6.387 2.228 -0.4436 0.0187 0.2370 25654TIP3 OH231584 4.393 9.309 21.426 0.1512 -0.1739 0.0301 25654TIP3 H131585 4.387 9.218 21.456 -0.0025 -0.1344 0.1218 25654TIP3 H231586 4.315 9.351 21.463 1.3561 0.5411 1.8385 25655TIP3 OH231587 1.482 9.571 3.763 -0.2234 0.2239 1.0305 25655TIP3 H131588 1.420 9.527 3.705 0.9180 -1.3828 0.9261 25655TIP3 H231589 1.531 9.630 3.706 1.1456 -1.6211 0.2051 25656TIP3 OH231590 6.599 0.498 0.602 0.0341 -0.4663 -0.0539 25656TIP3 H131591 6.536 0.515 0.532 0.4746 -1.1159 -0.6278 25656TIP3 H231592 6.572 0.414 0.638 2.1058 -2.1625 -2.1259 25657TIP3 OH231593 0.524 3.190 20.092 -0.5397 0.1518 0.0500 25657TIP3 H131594 0.481 3.153 20.169 -1.3578 1.3775 0.2217 25657TIP3 H231595 0.602 3.233 20.127 0.4739 -1.4600 -0.1680 25658TIP3 OH231596 8.692 10.078 1.804 -0.0190 0.3402 0.1743 25658TIP3 H131597 8.786 10.059 1.794 -0.1373 -0.1811 0.0638 25658TIP3 H231598 8.665 10.027 1.880 0.1553 1.7978 1.2697 25659TIP3 OH231599 4.621 7.902 3.598 0.7246 -0.1008 0.2048 25659TIP3 H131600 4.610 7.997 3.605 0.9895 -0.1173 0.8650 25659TIP3 H231601 4.706 7.891 3.554 -0.5079 -0.0173 -2.4188 25660TIP3 OH231602 10.188 10.993 21.972 0.1935 -0.5809 -0.4194 25660TIP3 H131603 10.129 10.947 22.032 0.4613 -0.5681 -0.1439 25660TIP3 H231604 10.267 10.940 21.970 0.5299 -0.1092 -0.0476 25661TIP3 OH231605 10.970 10.406 0.775 -0.2658 -0.1839 -0.4959 25661TIP3 H131606 10.952 10.323 0.731 0.5221 -0.9100 0.4794 25661TIP3 H231607 11.012 10.380 0.857 -1.5119 1.1124 0.6056 25662TIP3 OH231608 6.742 7.271 22.064 -0.1030 -0.0385 0.6437 25662TIP3 H131609 6.801 7.337 22.100 -0.9029 1.1010 -0.0742 25662TIP3 H231610 6.795 7.192 22.059 1.5928 1.1133 -0.6708 25663TIP3 OH231611 10.215 10.966 19.480 -0.2391 0.5553 0.7285 25663TIP3 H131612 10.215 11.020 19.401 1.7823 -1.8224 -1.0806 25663TIP3 H231613 10.307 10.960 19.505 -0.3321 -2.0552 0.7386 25664TIP3 OH231614 0.903 11.047 1.578 0.0865 0.2010 0.1542 25664TIP3 H131615 0.916 11.082 1.666 -0.8736 -0.5696 0.6289 25664TIP3 H231616 0.816 11.008 1.581 1.3561 -2.9384 -0.0799 25665TIP3 OH231617 9.918 5.408 21.378 0.0536 -0.3566 0.0869 25665TIP3 H131618 9.996 5.462 21.394 0.8402 -0.8399 -1.8594 25665TIP3 H231619 9.859 5.464 21.329 0.5645 -0.9565 -1.2828 25666TIP3 OH231620 10.368 9.742 1.943 0.1378 0.7571 -0.2382 25666TIP3 H131621 10.406 9.669 1.991 -1.4191 -0.8376 -1.2881 25666TIP3 H231622 10.352 9.809 2.009 3.2666 0.9562 0.4736 25667TIP3 OH231623 0.371 2.236 0.113 0.7119 0.4767 0.2477 25667TIP3 H131624 0.399 2.257 0.202 1.2478 -1.3538 0.5542 25667TIP3 H231625 0.449 2.200 0.071 -0.5789 -3.0004 0.5336 25668TIP3 OH231626 10.167 5.222 1.286 -0.6468 0.1763 -0.3350 25668TIP3 H131627 10.241 5.232 1.345 -1.5692 0.4726 0.8283 25668TIP3 H231628 10.165 5.303 1.235 0.5133 -0.3332 -1.2195 25669TIP3 OH231629 3.405 7.432 1.648 0.0047 -0.3507 0.0663 25669TIP3 H131630 3.392 7.478 1.564 -0.3935 -1.4518 -0.4939 25669TIP3 H231631 3.485 7.471 1.684 0.3869 -0.1076 -0.9995 25670TIP3 OH231632 9.338 1.960 1.671 0.0687 0.1893 -0.2527 25670TIP3 H131633 9.319 1.908 1.593 -1.6730 1.2923 -0.6197 25670TIP3 H231634 9.365 1.896 1.737 1.6743 -0.7551 -1.7533 25671TIP3 OH231635 5.111 0.595 20.980 -0.4616 -0.4347 -0.3055 25671TIP3 H131636 5.099 0.664 21.046 1.8772 -0.3235 0.0639 25671TIP3 H231637 5.081 0.516 21.024 -0.4689 -0.0989 0.3115 25672TIP3 OH231638 2.112 6.789 1.123 0.2083 -0.2290 -0.3586 25672TIP3 H131639 2.115 6.745 1.038 -0.4069 -1.9329 0.4631 25672TIP3 H231640 2.121 6.882 1.102 -1.2374 -0.4840 -2.3835 25673TIP3 OH231641 9.832 10.937 3.433 0.1165 0.2453 -0.1568 25673TIP3 H131642 9.908 10.880 3.447 -0.1792 -0.0342 0.3450 25673TIP3 H231643 9.791 10.943 3.519 -0.2171 0.7069 -0.3435 25674TIP3 OH231644 7.372 9.261 4.083 0.4982 -0.0728 0.1932 25674TIP3 H131645 7.440 9.200 4.056 0.0373 0.0955 -1.4492 25674TIP3 H231646 7.393 9.343 4.037 -1.3729 -0.3330 -1.2398 25675TIP3 OH231647 6.163 7.176 21.747 0.1956 -0.1027 0.1305 25675TIP3 H131648 6.234 7.140 21.693 -0.4747 -3.1319 1.0598 25675TIP3 H231649 6.144 7.261 21.707 2.0387 -0.6798 -2.2576 25676TIP3 OH231650 6.985 2.406 1.922 0.3432 0.1091 -0.3662 25676TIP3 H131651 7.073 2.441 1.935 -0.1222 1.0109 0.4520 25676TIP3 H231652 6.947 2.462 1.854 0.2185 0.0478 -0.3466 25677TIP3 OH231653 11.482 5.856 1.459 -0.1361 0.1359 -0.0781 25677TIP3 H131654 11.577 5.857 1.449 -0.2532 0.4866 -1.2784 25677TIP3 H231655 11.456 5.948 1.458 -0.4881 0.0424 0.2760 25678TIP3 OH231656 1.495 7.436 3.147 -0.0003 -0.0088 0.0716 25678TIP3 H131657 1.424 7.378 3.123 0.1633 0.2403 -1.0942 25678TIP3 H231658 1.459 7.524 3.136 -0.2372 0.1368 1.7844 25679TIP3 OH231659 8.708 0.113 3.746 -0.0628 0.0827 -0.2082 25679TIP3 H131660 8.760 0.106 3.827 0.0411 -1.2680 -0.3560 25679TIP3 H231661 8.623 0.077 3.769 -0.3780 0.6823 -0.4281 25680TIP3 OH231662 11.521 10.190 19.465 -0.5822 -0.5551 -0.4364 25680TIP3 H131663 11.459 10.161 19.532 -2.2928 -1.0993 -2.1760 25680TIP3 H231664 11.470 10.246 19.407 1.0876 0.6804 -0.7981 25681TIP3 OH231665 6.091 6.613 4.082 0.4155 -1.0034 0.2925 25681TIP3 H131666 6.089 6.668 4.160 -0.3992 -1.5402 0.6613 25681TIP3 H231667 6.063 6.670 4.011 -0.2679 -0.8880 0.6446 25682TIP3 OH231668 7.725 5.732 0.411 0.0921 -0.4297 -0.6783 25682TIP3 H131669 7.646 5.771 0.374 0.0920 -0.3680 -0.6150 25682TIP3 H231670 7.723 5.757 0.504 1.0819 1.0860 -1.0340 25683TIP3 OH231671 3.823 5.661 19.677 0.0347 -0.4401 -0.4861 25683TIP3 H131672 3.794 5.571 19.693 0.8155 -0.8298 -1.1867 25683TIP3 H231673 3.798 5.678 19.586 1.1609 -0.4654 -0.8150 25684TIP3 OH231674 1.533 10.212 2.136 0.1905 -0.4686 -0.1104 25684TIP3 H131675 1.554 10.181 2.224 -1.4546 0.2302 0.5871 25684TIP3 H231676 1.539 10.308 2.143 2.1483 -0.4335 -1.3780 25685TIP3 OH231677 6.844 1.238 3.736 -0.0336 0.2168 -0.4345 25685TIP3 H131678 6.828 1.166 3.797 -0.8407 0.5370 -0.2556 25685TIP3 H231679 6.940 1.246 3.732 0.0340 1.0252 1.7848 25686TIP3 OH231680 11.443 2.760 0.122 0.0399 -1.1328 -0.4253 25686TIP3 H131681 11.441 2.852 0.094 0.1754 -0.8449 0.4878 25686TIP3 H231682 11.427 2.711 0.041 0.5167 -0.3294 -1.0282 25687TIP3 OH231683 10.805 7.816 21.980 -0.4936 0.0568 0.8772 25687TIP3 H131684 10.748 7.853 22.048 0.0764 0.2831 1.2449 25687TIP3 H231685 10.809 7.885 21.913 -0.7926 -0.0317 0.7668 25688TIP3 OH231686 0.425 0.115 19.326 0.3707 0.4234 0.2536 25688TIP3 H131687 0.389 0.188 19.375 0.7139 0.7785 -0.0123 25688TIP3 H231688 0.404 0.135 19.234 -0.4234 -0.3219 0.2664 25689TIP3 OH231689 10.281 8.959 0.716 0.1486 0.0350 -0.4433 25689TIP3 H131690 10.210 9.009 0.757 0.9367 -0.0070 1.0379 25689TIP3 H231691 10.298 8.887 0.778 0.9001 -0.4602 -1.2035 25690TIP3 OH231692 4.179 5.828 0.820 -0.3628 -0.2961 0.3572 25690TIP3 H131693 4.247 5.766 0.796 1.4832 1.6051 0.4214 25690TIP3 H231694 4.130 5.842 0.739 0.1243 -0.7220 -0.0193 25691TIP3 OH231695 6.879 3.098 20.633 0.0242 0.1927 -0.2753 25691TIP3 H131696 6.826 3.089 20.712 0.8469 0.2450 0.2987 25691TIP3 H231697 6.842 3.035 20.571 -0.7083 0.2488 0.1066 25692TIP3 OH231698 6.554 11.515 20.071 0.0565 0.4822 0.2591 25692TIP3 H131699 6.521 11.499 19.982 -2.2140 0.6516 0.9939 25692TIP3 H231700 6.610 11.592 20.062 0.9318 -0.2829 -1.2226 25693TIP3 OH231701 2.091 3.940 2.201 -0.0493 0.2948 -0.3455 25693TIP3 H131702 2.156 3.994 2.247 -0.6908 0.1897 0.7225 25693TIP3 H231703 2.143 3.872 2.159 0.6447 0.9401 -0.5687 25694TIP3 OH231704 3.123 9.591 21.163 0.2966 -0.1776 0.1030 25694TIP3 H131705 3.175 9.661 21.124 0.9854 -0.5521 0.3190 25694TIP3 H231706 3.123 9.521 21.098 -2.2332 0.7978 -1.0445 25695TIP3 OH231707 1.199 8.433 0.227 0.0907 0.0823 -0.6973 25695TIP3 H131708 1.138 8.484 0.174 0.2701 1.6395 0.5214 25695TIP3 H231709 1.150 8.354 0.250 -2.1421 1.9454 1.5058 25696TIP3 OH231710 5.760 5.851 4.428 -0.1088 -0.5091 0.2031 25696TIP3 H131711 5.837 5.871 4.481 1.1837 -1.3119 -1.2691 25696TIP3 H231712 5.779 5.764 4.392 -1.4228 -0.4438 -0.7008 25697TIP3 OH231713 2.124 7.135 21.148 0.2551 0.4257 -0.3113 25697TIP3 H131714 2.048 7.190 21.131 0.4675 0.9615 0.4120 25697TIP3 H231715 2.088 7.048 21.163 -0.6953 1.3288 3.8870 25698TIP3 OH231716 6.803 7.614 0.644 -0.1477 -0.0319 -0.2917 25698TIP3 H131717 6.894 7.607 0.615 1.3505 0.5381 3.6758 25698TIP3 H231718 6.780 7.525 0.671 -0.5904 -0.0659 -0.7752 25699TIP3 OH231719 5.973 1.562 1.472 -0.1613 -0.3553 -0.7300 25699TIP3 H131720 5.904 1.517 1.521 0.1898 -1.1597 -0.9618 25699TIP3 H231721 5.960 1.534 1.381 2.3188 -3.0506 -0.3939 25700TIP3 OH231722 1.484 11.482 20.182 0.5488 -0.0437 0.0317 25700TIP3 H131723 1.551 11.537 20.223 0.0903 1.8226 -1.5793 25700TIP3 H231724 1.514 11.473 20.091 0.0280 -1.5732 -0.0155 25701TIP3 OH231725 8.050 6.018 21.673 -0.1738 -0.6047 0.5648 25701TIP3 H131726 8.066 5.998 21.581 -0.2452 2.1310 -0.1281 25701TIP3 H231727 7.965 5.978 21.691 -1.2926 0.7569 -1.2902 25702TIP3 OH231728 1.325 3.168 0.533 -0.3960 -0.3184 -0.3467 25702TIP3 H131729 1.362 3.180 0.446 0.2444 -0.6266 -0.1245 25702TIP3 H231730 1.346 3.078 0.556 0.6047 0.1386 0.6462 25703TIP3 OH231731 6.726 10.184 22.344 -0.8754 0.3697 -0.4967 25703TIP3 H131732 6.726 10.100 22.390 -1.7573 1.2717 1.2663 25703TIP3 H231733 6.771 10.244 22.403 0.2405 1.0524 -1.9728 25704TIP3 OH231734 11.160 11.463 1.537 0.4085 0.1374 0.3137 25704TIP3 H131735 11.075 11.424 1.516 0.4290 0.8019 -1.1909 25704TIP3 H231736 11.213 11.391 1.571 0.8267 -1.5941 -3.4395 25705TIP3 OH231737 10.634 5.305 3.016 -0.4145 -0.4627 0.1954 25705TIP3 H131738 10.623 5.330 2.924 -1.1343 0.8569 0.6101 25705TIP3 H231739 10.728 5.302 3.029 -0.3003 0.0858 -0.4092 25706TIP3 OH231740 9.708 10.270 4.018 0.3507 -0.1837 -0.2154 25706TIP3 H131741 9.629 10.268 3.965 -0.2098 0.4079 0.5789 25706TIP3 H231742 9.745 10.182 4.009 -0.1823 -0.3463 -0.8937 25707TIP3 OH231743 7.819 2.606 21.575 0.5034 0.0728 -0.1778 25707TIP3 H131744 7.752 2.667 21.606 1.5456 1.5078 -0.6937 25707TIP3 H231745 7.887 2.608 21.642 1.2809 0.7418 -0.9563 25708TIP3 OH231746 6.063 9.834 20.283 -0.4850 0.0845 0.2951 25708TIP3 H131747 6.031 9.808 20.196 -0.0655 0.8055 -0.0921 25708TIP3 H231748 6.006 9.907 20.308 -0.8677 -0.3872 0.8162 25709TIP3 OH231749 9.553 10.990 0.304 -0.0448 0.3368 0.0871 25709TIP3 H131750 9.460 10.986 0.326 -0.7620 1.5748 -2.3392 25709TIP3 H231751 9.579 10.898 0.295 -0.8641 -0.0383 1.3175 25710TIP3 OH231752 6.030 9.026 2.775 0.2991 -0.6026 0.2640 25710TIP3 H131753 6.060 9.075 2.852 -1.4333 0.3842 0.3654 25710TIP3 H231754 6.109 9.012 2.723 1.5244 -1.4130 2.2682 25711TIP3 OH231755 10.155 3.765 2.743 -0.5552 -0.1419 -0.1639 25711TIP3 H131756 10.083 3.802 2.693 -1.4700 -0.4387 0.8839 25711TIP3 H231757 10.127 3.675 2.761 -0.6857 0.2294 1.6437 25712TIP3 OH231758 3.646 0.737 20.633 -0.2050 0.4081 0.1561 25712TIP3 H131759 3.578 0.732 20.566 1.4459 -0.0488 -1.5525 25712TIP3 H231760 3.612 0.683 20.705 -0.5229 -2.1165 -1.7421 25713TIP3 OH231761 0.899 3.432 0.448 -0.2516 0.0364 0.1144 25713TIP3 H131762 0.961 3.457 0.379 0.2389 -0.0959 0.5013 25713TIP3 H231763 0.845 3.510 0.461 1.2437 0.9170 1.2912 25714TIP3 OH231764 8.778 11.379 1.725 0.4979 0.4224 -0.3290 25714TIP3 H131765 8.756 11.471 1.714 -0.8098 0.4049 1.5302 25714TIP3 H231766 8.695 11.333 1.715 0.6081 -0.2439 1.4232 25715TIP3 OH231767 6.584 10.549 0.850 0.4127 0.1821 -0.1234 25715TIP3 H131768 6.634 10.488 0.796 0.5642 -1.6051 1.9184 25715TIP3 H231769 6.504 10.566 0.800 2.3475 2.0860 -2.8683 25716TIP3 OH231770 1.699 4.115 2.208 0.0824 -0.3372 0.3426 25716TIP3 H131771 1.604 4.119 2.218 0.0799 0.9493 0.0230 25716TIP3 H231772 1.712 4.067 2.126 -0.3782 0.9226 -0.5053 25717TIP3 OH231773 11.344 0.192 21.819 0.0902 -0.0657 0.3877 25717TIP3 H131774 11.304 0.109 21.844 -1.9475 0.0565 -2.0687 25717TIP3 H231775 11.419 0.167 21.764 0.3156 -0.2830 0.7942 25718TIP3 OH231776 5.833 5.330 22.082 0.4640 -0.3680 0.0475 25718TIP3 H131777 5.740 5.348 22.065 0.3475 -0.5323 0.5126 25718TIP3 H231778 5.835 5.289 22.168 1.1122 1.0885 0.7738 25719TIP3 OH231779 10.904 2.266 20.021 0.6994 0.2218 0.3086 25719TIP3 H131780 10.916 2.197 20.086 -0.0979 0.5264 0.7940 25719TIP3 H231781 10.857 2.223 19.949 1.6215 -0.1263 -0.0992 25720TIP3 OH231782 7.679 3.120 4.279 -0.1440 -0.2164 0.5081 25720TIP3 H131783 7.687 3.025 4.282 -1.0164 -0.3325 -0.3425 25720TIP3 H231784 7.588 3.136 4.254 -0.4760 0.8708 2.1849 25721TIP3 OH231785 1.902 4.596 2.878 -0.2910 0.3950 0.5946 25721TIP3 H131786 1.954 4.519 2.854 -0.7408 0.0861 0.5950 25721TIP3 H231787 1.929 4.616 2.967 -1.7588 -1.1435 1.4557 25722TIP3 OH231788 0.092 1.116 20.629 -0.1605 0.1251 -0.2123 25722TIP3 H131789 0.053 1.197 20.597 -0.3585 0.2125 0.2420 25722TIP3 H231790 0.186 1.127 20.616 -0.3230 -0.5792 -2.4801 25723TIP3 OH231791 -0.019 9.738 3.414 0.5146 0.3752 -0.0288 25723TIP3 H131792 0.036 9.723 3.491 1.5248 1.1804 -0.5694 25723TIP3 H231793 -0.002 9.661 3.358 -0.3596 -0.3003 0.6150 25724TIP3 OH231794 10.975 3.551 20.705 0.2328 0.5934 0.2373 25724TIP3 H131795 10.936 3.625 20.658 2.5290 0.3602 -2.3426 25724TIP3 H231796 11.063 3.582 20.728 0.2737 -0.4397 1.5341 25725TIP3 OH231797 5.020 9.904 21.185 -0.0590 0.1433 0.2716 25725TIP3 H131798 4.977 9.824 21.215 -2.6592 1.0240 -0.7942 25725TIP3 H231799 4.987 9.917 21.096 1.6008 1.5415 -0.1928 25726TIP3 OH231800 7.324 11.288 22.189 0.6483 -0.0440 -0.2117 25726TIP3 H131801 7.260 11.217 22.185 -1.4458 1.7524 -0.7276 25726TIP3 H231802 7.340 11.300 22.283 -1.1588 0.5652 0.0703 25727TIP3 OH231803 9.757 7.506 20.959 0.2116 0.5512 -0.0168 25727TIP3 H131804 9.833 7.557 20.932 -0.8786 1.9861 -0.5024 25727TIP3 H231805 9.730 7.544 21.042 -0.0935 0.1712 0.0598 25728TIP3 OH231806 5.848 8.022 1.076 -0.1987 -0.4681 -0.3747 25728TIP3 H131807 5.906 7.947 1.078 -1.7890 -1.7532 1.3227 25728TIP3 H231808 5.900 8.092 1.038 1.5803 -2.2174 -1.3089 25729TIP3 OH231809 0.345 9.485 22.086 0.3572 -0.0534 -0.1554 25729TIP3 H131810 0.432 9.456 22.112 -0.5925 -1.0127 2.1462 25729TIP3 H231811 0.306 9.409 22.043 0.8628 0.6289 -1.9573 25730TIP3 OH231812 2.256 7.902 1.771 0.3575 0.5964 0.3998 25730TIP3 H131813 2.275 7.906 1.865 -1.1621 -0.7848 0.8187 25730TIP3 H231814 2.300 7.978 1.734 3.2694 -0.2658 1.8120 25731TIP3 OH231815 0.576 6.255 2.107 0.2710 0.1541 -0.7765 25731TIP3 H131816 0.537 6.180 2.153 0.0576 0.1065 -1.0330 25731TIP3 H231817 0.622 6.303 2.176 1.2714 -0.7560 -0.7855 25732TIP3 OH231818 1.810 10.841 21.879 0.4104 0.0769 0.6155 25732TIP3 H131819 1.769 10.809 21.960 0.2786 0.0831 0.5505 25732TIP3 H231820 1.771 10.789 21.810 -0.8407 1.2929 0.3549 25733TIP3 OH231821 0.847 8.783 3.320 0.3698 0.1883 0.0952 25733TIP3 H131822 0.832 8.792 3.414 0.1016 0.0712 0.0647 25733TIP3 H231823 0.805 8.860 3.281 0.1827 0.0601 0.0423 25734TIP3 OH231824 8.180 3.867 3.679 0.4589 0.1616 -0.0044 25734TIP3 H131825 8.090 3.896 3.660 0.0473 -0.2278 1.2546 25734TIP3 H231826 8.215 3.935 3.737 0.4303 -0.4678 0.7637 25735TIP3 OH231827 3.647 9.482 2.478 0.1785 -0.1482 0.1696 25735TIP3 H131828 3.707 9.499 2.406 0.6589 0.8005 0.7748 25735TIP3 H231829 3.613 9.568 2.502 2.1079 0.0007 2.8448 25736TIP3 OH231830 5.098 1.094 0.525 0.4131 0.4484 -0.1060 25736TIP3 H131831 5.051 1.174 0.551 -0.3434 -0.2639 0.8015 25736TIP3 H231832 5.106 1.044 0.606 0.9042 -0.3926 -0.6624 25737TIP3 OH231833 10.311 10.813 21.644 -0.1301 0.3575 -0.3448 25737TIP3 H131834 10.281 10.770 21.724 -1.1166 0.7104 -0.5135 25737TIP3 H231835 10.236 10.864 21.615 -0.0805 -0.4730 -1.9956 25738TIP3 OH231836 11.426 11.565 20.544 -0.2625 0.0578 -0.4026 25738TIP3 H131837 11.494 11.517 20.592 -0.6932 0.5443 0.7262 25738TIP3 H231838 11.472 11.605 20.471 0.5538 -0.1346 -0.0054 25739TIP3 OH231839 8.460 11.150 3.854 0.2009 0.0587 -0.2835 25739TIP3 H131840 8.494 11.202 3.927 -0.1344 -1.8803 1.3234 25739TIP3 H231841 8.511 11.069 3.856 -2.7821 -1.9486 0.7301 25740TIP3 OH231842 9.776 1.977 3.429 0.1802 -0.4932 -0.5405 25740TIP3 H131843 9.735 1.949 3.511 0.7589 -2.0033 -0.7263 25740TIP3 H231844 9.859 2.017 3.457 -0.6240 1.0911 -0.2776 25741TIP3 OH231845 7.558 7.156 3.774 0.4649 -0.4959 -0.0907 25741TIP3 H131846 7.542 7.087 3.710 2.8408 -0.7658 -0.4814 25741TIP3 H231847 7.641 7.195 3.747 -0.8062 2.6092 0.0875 25742TIP3 OH231848 8.504 0.367 0.200 0.3572 0.1333 0.0558 25742TIP3 H131849 8.461 0.436 0.148 -0.6477 -0.6884 -0.2482 25742TIP3 H231850 8.458 0.287 0.175 2.1887 -0.8288 -0.3721 25743TIP3 OH231851 6.267 6.326 0.862 0.6890 0.5597 -0.6906 25743TIP3 H131852 6.281 6.306 0.769 0.9487 -0.9881 -0.3398 25743TIP3 H231853 6.352 6.310 0.903 0.1087 -0.6508 0.1027 25744TIP3 OH231854 9.611 1.308 20.097 -0.1307 0.4168 0.0681 25744TIP3 H131855 9.687 1.327 20.043 -0.4979 -0.0677 -0.6385 25744TIP3 H231856 9.544 1.279 20.035 -0.5800 -0.1054 0.7729 25745TIP3 OH231857 2.675 5.817 1.260 0.0609 -0.0061 0.1508 25745TIP3 H131858 2.620 5.766 1.202 1.0097 0.3998 -1.1545 25745TIP3 H231859 2.615 5.878 1.303 -0.9209 -1.5305 0.9987 25746TIP3 OH231860 1.172 4.355 0.966 0.2649 -0.2861 0.3088 25746TIP3 H131861 1.140 4.290 0.904 -1.1658 -0.2035 0.9360 25746TIP3 H231862 1.153 4.319 1.052 -0.1729 0.7742 0.6745 25747TIP3 OH231863 0.393 9.731 18.814 -0.4336 -0.3354 -0.0741 25747TIP3 H131864 0.451 9.689 18.751 0.1333 0.3964 -0.0689 25747TIP3 H231865 0.314 9.752 18.765 0.0248 0.2800 -0.5668 25748TIP3 OH231866 2.922 10.231 3.236 -0.2619 0.0308 -0.2589 25748TIP3 H131867 2.952 10.267 3.319 -0.6802 0.7180 -0.4058 25748TIP3 H231868 2.828 10.244 3.235 -0.6771 -2.4361 0.3450 25749TIP3 OH231869 4.612 11.105 1.922 -0.1620 -0.0099 -0.1601 25749TIP3 H131870 4.697 11.150 1.916 0.1005 -0.2233 1.5942 25749TIP3 H231871 4.566 11.149 1.992 -1.3157 -0.2560 -0.7411 25750TIP3 OH231872 9.904 0.568 3.981 -0.1363 -0.1681 -0.2242 25750TIP3 H131873 9.991 0.550 4.016 0.2637 -2.4419 -2.1158 25750TIP3 H231874 9.919 0.632 3.911 -0.2260 0.5474 0.3969 25751TIP3 OH231875 5.286 4.169 0.520 0.2178 -0.0956 -0.3039 25751TIP3 H131876 5.356 4.132 0.466 0.1025 0.1079 -0.5970 25751TIP3 H231877 5.221 4.200 0.457 1.4006 2.8700 -0.2577 25752TIP3 OH231878 2.368 3.518 19.911 -0.3532 0.4192 0.1826 25752TIP3 H131879 2.314 3.593 19.935 -1.9600 -1.7808 4.3633 25752TIP3 H231880 2.304 3.451 19.884 0.8282 -0.3569 -0.7911 25753TIP3 OH231881 5.019 10.982 19.685 0.2131 -0.1431 -0.0153 25753TIP3 H131882 4.947 11.035 19.720 0.5732 -1.3786 2.8422 25753TIP3 H231883 5.088 11.046 19.665 -1.2476 0.9636 -1.9632 25754TIP3 OH231884 9.375 4.581 21.148 0.4113 0.3344 0.1168 25754TIP3 H131885 9.303 4.637 21.177 0.5306 1.0302 -0.8504 25754TIP3 H231886 9.352 4.557 21.058 0.3785 -1.1849 0.5058 25755TIP3 OH231887 10.857 0.692 2.025 0.1230 0.3525 0.6884 25755TIP3 H131888 10.772 0.717 1.988 -0.0460 1.5111 1.7831 25755TIP3 H231889 10.868 0.751 2.100 2.3594 0.9696 -0.0498 25756TIP3 OH231890 11.178 10.627 1.010 0.2978 -0.0864 -0.2876 25756TIP3 H131891 11.244 10.669 1.065 1.1725 -0.9568 -0.6469 25756TIP3 H231892 11.228 10.572 0.950 -0.6847 0.3051 -1.4994 25757TIP3 OH231893 0.695 2.349 20.981 0.3258 -0.3660 0.4864 25757TIP3 H131894 0.672 2.269 21.029 0.6748 0.3409 1.8752 25757TIP3 H231895 0.632 2.414 21.010 -0.2064 -0.2162 -0.9380 25758TIP3 OH231896 3.478 10.893 2.579 -0.5936 0.8107 0.1288 25758TIP3 H131897 3.386 10.892 2.605 -0.2013 1.1499 1.5938 25758TIP3 H231898 3.480 10.838 2.500 -2.2725 1.9926 -0.8170 25759TIP3 OH231899 8.813 2.957 0.325 -0.0535 -0.4466 -0.0792 25759TIP3 H131900 8.798 2.962 0.419 0.5523 1.3342 -0.0506 25759TIP3 H231901 8.725 2.959 0.287 -0.2826 -0.7984 0.4138 25760TIP3 OH231902 8.727 4.885 19.714 -0.6284 -0.2994 -0.0106 25760TIP3 H131903 8.703 4.978 19.710 2.0509 0.4859 0.1850 25760TIP3 H231904 8.820 4.883 19.690 -1.0215 -3.1641 -1.7129 25761TIP3 OH231905 2.408 4.396 21.884 -0.0299 0.0791 -0.1854 25761TIP3 H131906 2.440 4.328 21.826 0.4998 0.2242 -0.0675 25761TIP3 H231907 2.361 4.457 21.827 1.5304 0.8761 -0.6764 25762TIP3 OH231908 0.002 11.179 2.121 -0.1501 0.4983 -0.1781 25762TIP3 H131909 0.087 11.166 2.080 0.0323 -1.4899 0.7220 25762TIP3 H231910 -0.044 11.095 2.110 -1.5366 1.1463 0.3668 25763TIP3 OH231911 10.177 6.169 20.266 0.2412 -0.2982 -0.2088 25763TIP3 H131912 10.180 6.265 20.271 0.8235 -0.2113 -1.6421 25763TIP3 H231913 10.146 6.141 20.352 0.4098 1.1563 0.3488 25764TIP3 OH231914 9.299 4.090 3.421 0.2515 -0.0297 0.4838 25764TIP3 H131915 9.333 4.166 3.373 -0.1726 1.8282 2.8614 25764TIP3 H231916 9.328 4.106 3.512 -0.8170 -2.1711 1.2571 25765TIP3 OH231917 8.614 2.785 2.947 0.2941 -0.4903 0.0842 25765TIP3 H131918 8.546 2.809 2.885 -0.7066 -0.2926 1.2108 25765TIP3 H231919 8.619 2.690 2.943 -0.9347 -0.6020 0.8671 25766TIP3 OH231920 4.530 1.312 2.111 0.4559 0.9983 -0.1912 25766TIP3 H131921 4.492 1.251 2.175 1.0067 1.3494 0.4845 25766TIP3 H231922 4.608 1.345 2.154 1.6061 0.2081 -1.5973 25767TIP3 OH231923 2.488 10.038 1.914 -0.1624 -0.4383 0.0633 25767TIP3 H131924 2.516 10.083 1.993 0.0688 -1.2504 0.4621 25767TIP3 H231925 2.393 10.035 1.920 -0.2484 0.8971 -0.4856 25768TIP3 OH231926 10.701 4.317 4.007 -0.6491 0.0769 0.2614 25768TIP3 H131927 10.689 4.268 3.925 0.0006 -0.0263 0.2161 25768TIP3 H231928 10.659 4.402 3.991 0.8644 0.6801 -0.7970 25769TIP3 OH231929 11.251 7.451 3.147 0.2620 0.1112 0.1119 25769TIP3 H131930 11.324 7.407 3.190 -0.4051 -0.0148 1.1342 25769TIP3 H231931 11.248 7.410 3.060 0.7153 -0.6606 0.4392 25770TIP3 OH231932 8.434 5.429 1.832 -0.0225 -0.3877 0.2599 25770TIP3 H131933 8.360 5.471 1.877 -0.2658 1.6544 -1.8052 25770TIP3 H231934 8.393 5.374 1.765 0.2255 0.8486 -0.9760 25771TIP3 OH231935 1.544 0.959 3.041 -0.2851 0.5063 0.1790 25771TIP3 H131936 1.516 0.912 3.119 0.9689 0.4710 0.6271 25771TIP3 H231937 1.515 1.049 3.057 0.1458 0.5439 0.7866 25772TIP3 OH231938 8.680 4.788 2.575 0.0154 0.3130 -0.2464 25772TIP3 H131939 8.762 4.760 2.617 -0.4283 -0.2272 0.2902 25772TIP3 H231940 8.691 4.882 2.562 0.0339 0.5885 1.4510 25773TIP3 OH231941 5.843 6.116 21.231 -0.1105 0.0116 0.4481 25773TIP3 H131942 5.764 6.153 21.191 0.1523 -0.9278 -1.0094 25773TIP3 H231943 5.830 6.129 21.325 -1.5915 0.6559 0.1913 25774TIP3 OH231944 9.655 1.474 19.760 -0.0049 -0.2467 0.0475 25774TIP3 H131945 9.743 1.511 19.751 0.6033 -1.9319 -1.7361 25774TIP3 H231946 9.597 1.538 19.719 0.8695 -0.6925 -1.9717 25775TIP3 OH231947 1.971 3.293 21.295 0.0312 0.0536 0.1994 25775TIP3 H131948 1.903 3.257 21.238 -1.9100 -0.4615 2.6655 25775TIP3 H231949 1.923 3.343 21.361 2.2252 1.3721 0.9050 25776TIP3 OH231950 5.425 8.393 20.809 -0.2612 -0.4448 -0.4440 25776TIP3 H131951 5.333 8.368 20.799 0.2235 -2.3652 -0.5429 25776TIP3 H231952 5.460 8.390 20.720 -0.2203 0.9577 -0.5052 25777TIP3 OH231953 4.598 10.394 2.274 -0.0276 0.1818 -0.2723 25777TIP3 H131954 4.587 10.318 2.216 -0.8571 1.9759 -2.6429 25777TIP3 H231955 4.692 10.407 2.279 0.0535 0.3330 -1.7770 25778TIP3 OH231956 11.415 9.242 2.208 0.3166 -0.3672 -0.0818 25778TIP3 H131957 11.503 9.274 2.226 -0.9019 1.5292 3.5495 25778TIP3 H231958 11.407 9.245 2.112 3.6608 0.7226 -0.4402 25779TIP3 OH231959 7.828 8.886 20.598 -0.6083 -0.3874 -0.2965 25779TIP3 H131960 7.734 8.881 20.580 -0.8716 -0.0707 0.9060 25779TIP3 H231961 7.842 8.828 20.672 -0.1847 0.9517 0.7092 25780TIP3 OH231962 5.484 10.141 1.736 0.3511 -0.1158 -0.1340 25780TIP3 H131963 5.547 10.199 1.692 -0.3649 1.7971 1.2119 25780TIP3 H231964 5.459 10.189 1.816 -1.6958 -1.4614 0.1117 25781TIP3 OH231965 10.634 5.519 2.715 -0.2551 -0.7608 -0.1326 25781TIP3 H131966 10.654 5.604 2.675 1.4745 -1.9246 -1.9547 25781TIP3 H231967 10.560 5.537 2.773 -0.3197 1.8673 -0.8732 25782TIP3 OH231968 7.058 6.771 21.008 0.0072 0.6779 0.4635 25782TIP3 H131969 7.124 6.776 21.078 -0.2024 0.9149 0.6469 25782TIP3 H231970 6.990 6.713 21.043 -0.4630 1.4042 0.7629 25783TIP3 OH231971 10.639 10.616 0.234 -0.2806 0.2486 0.4488 25783TIP3 H131972 10.682 10.636 0.150 0.6302 -0.0091 0.8350 25783TIP3 H231973 10.639 10.520 0.238 -2.1380 0.1878 -0.1520 25784TIP3 OH231974 9.169 2.375 0.763 0.1664 0.0080 -0.4021 25784TIP3 H131975 9.151 2.287 0.796 0.5697 0.4493 1.0506 25784TIP3 H231976 9.264 2.375 0.747 0.1806 0.1961 -0.3252 25785TIP3 OH231977 4.645 8.231 2.467 -0.3951 -0.2042 -0.0745 25785TIP3 H131978 4.585 8.157 2.451 -0.9705 0.6090 -2.0747 25785TIP3 H231979 4.639 8.283 2.387 0.1040 1.9523 1.2239 25786TIP3 OH231980 9.411 1.276 2.733 -0.1252 -0.7546 0.1788 25786TIP3 H131981 9.503 1.297 2.717 0.2370 -0.5459 2.2183 25786TIP3 H231982 9.395 1.308 2.822 -1.6854 -2.3349 0.5110 25787TIP3 OH231983 8.410 1.106 1.573 -0.2997 -0.4789 0.1513 25787TIP3 H131984 8.406 1.104 1.477 -0.8487 1.5635 0.0707 25787TIP3 H231985 8.503 1.104 1.593 -0.1990 -2.6525 -0.3052 25788TIP3 OH231986 4.459 7.838 20.528 -0.0742 -0.2366 0.4132 25788TIP3 H131987 4.486 7.895 20.600 1.6412 0.8860 -1.0475 25788TIP3 H231988 4.484 7.750 20.556 0.5172 0.1787 1.2160 25789TIP3 OH231989 5.076 6.365 2.736 0.0370 -0.1766 -0.2178 25789TIP3 H131990 5.142 6.397 2.798 -0.2147 0.1420 -0.1139 25789TIP3 H231991 5.051 6.279 2.771 0.3506 -0.2729 -0.2247 25790TIP3 OH231992 2.486 0.532 1.485 -0.3085 -0.3026 0.2363 25790TIP3 H131993 2.396 0.511 1.462 0.0809 -1.2549 -0.4741 25790TIP3 H231994 2.531 0.447 1.490 0.0593 -0.0480 2.8095 25791TIP3 OH231995 5.718 9.027 0.663 -0.0035 -0.3538 0.1884 25791TIP3 H131996 5.790 8.966 0.678 -1.1528 -1.9157 -0.2972 25791TIP3 H231997 5.642 8.983 0.702 -1.3590 -0.4490 -2.3805 25792TIP3 OH231998 4.642 8.714 19.040 0.5005 -0.5937 0.4412 25792TIP3 H131999 4.609 8.751 19.122 -0.4736 -1.2446 0.3554 25792TIP3 H232000 4.663 8.623 19.062 -1.7662 -1.4212 -0.4864 25793TIP3 OH232001 9.174 8.714 21.006 0.2552 -0.3655 0.5776 25793TIP3 H132002 9.267 8.724 21.024 0.3543 -0.2476 0.0059 25793TIP3 H232003 9.136 8.687 21.090 0.6992 0.2286 0.9697 25794TIP3 OH232004 7.289 3.410 2.790 0.2309 -0.0224 0.1974 25794TIP3 H132005 7.290 3.506 2.790 1.4556 -0.0069 -1.0387 25794TIP3 H232006 7.229 3.387 2.861 1.7798 1.6310 2.1857 25795TIP3 OH232007 7.908 3.620 19.917 -0.0656 -0.5561 0.3238 25795TIP3 H132008 7.998 3.631 19.949 -0.2049 0.3573 0.4143 25795TIP3 H232009 7.866 3.563 19.981 0.3196 -0.6204 0.5184 25796TIP3 OH232010 3.982 1.554 2.929 -0.2494 0.6140 0.0909 25796TIP3 H132011 3.929 1.486 2.971 -0.9655 0.4605 -1.0338 25796TIP3 H232012 3.934 1.577 2.850 -0.4347 2.9854 0.8157 25797TIP3 OH232013 4.661 5.531 22.200 0.0082 0.5820 -0.3024 25797TIP3 H132014 4.743 5.578 22.184 -0.1845 0.1520 -2.9638 25797TIP3 H232015 4.688 5.452 22.247 1.3149 -0.0367 -1.9918 25798TIP3 OH232016 7.938 10.597 1.780 -0.2472 -0.3782 -0.3190 25798TIP3 H132017 8.012 10.654 1.761 0.0373 -0.8709 -0.7007 25798TIP3 H232018 7.965 10.549 1.858 -0.3245 -0.2859 -0.2341 25799TIP3 OH232019 10.370 1.455 20.188 0.3355 0.0487 0.2612 25799TIP3 H132020 10.306 1.522 20.211 -0.4382 -1.0959 1.6068 25799TIP3 H232021 10.335 1.414 20.109 1.8973 2.5566 -1.9135 25800TIP3 OH232022 5.872 0.790 1.207 -0.2011 -0.0844 -0.5384 25800TIP3 H132023 5.946 0.771 1.264 -1.5201 -1.9594 0.6416 25800TIP3 H232024 5.818 0.711 1.210 -1.8050 0.8776 -2.0823 25801TIP3 OH232025 6.338 3.897 2.970 0.1908 -0.2461 0.2858 25801TIP3 H132026 6.269 3.893 3.036 -0.7577 0.4190 -0.6343 25801TIP3 H232027 6.405 3.836 3.002 -1.6834 -2.4802 0.2281 25802TIP3 OH232028 11.491 8.345 19.194 -0.2304 0.5468 -0.1210 25802TIP3 H132029 11.486 8.419 19.254 0.3072 0.9679 -0.5931 25802TIP3 H232030 11.485 8.383 19.107 0.2307 0.0622 -0.3740 25803TIP3 OH232031 7.630 10.224 3.170 -0.1938 0.0139 0.2106 25803TIP3 H132032 7.650 10.263 3.085 -0.8337 -0.3387 -0.1042 25803TIP3 H232033 7.605 10.298 3.225 0.3070 0.2517 0.1279 25804TIP3 OH232034 1.431 11.241 21.564 -0.5732 0.4841 -0.1974 25804TIP3 H132035 1.485 11.297 21.508 0.4944 -1.1405 -0.8587 25804TIP3 H232036 1.376 11.192 21.502 -2.4387 1.6863 0.4319 25805TIP3 OH232037 2.443 10.964 20.111 -0.3286 0.0807 -0.2490 25805TIP3 H132038 2.416 10.935 20.024 1.6948 -0.9041 -0.6007 25805TIP3 H232039 2.382 10.921 20.171 -2.1138 1.2349 -1.1473 25806TIP3 OH232040 1.690 9.536 20.593 0.1879 0.1737 0.4363 25806TIP3 H132041 1.704 9.535 20.498 1.8265 1.8138 0.5878 25806TIP3 H232042 1.768 9.494 20.629 -0.2553 -0.1110 1.0721 25807TIP3 OH232043 9.898 1.432 4.015 -0.4713 -0.6970 0.1840 25807TIP3 H132044 9.858 1.494 4.076 0.2769 -0.8360 0.8439 25807TIP3 H232045 9.966 1.389 4.067 -0.1850 -1.2148 -0.6042 25808TIP3 OH232046 1.218 11.328 0.442 0.0075 0.4038 -0.1301 25808TIP3 H132047 1.140 11.374 0.413 -0.1443 1.6602 2.0066 25808TIP3 H232048 1.253 11.383 0.513 2.4154 -0.4921 -0.5264 25809TIP3 OH232049 0.418 4.431 0.282 0.4518 0.2671 -0.0225 25809TIP3 H132050 0.444 4.400 0.369 -1.5284 -1.9457 -0.1073 25809TIP3 H232051 0.462 4.515 0.272 2.0033 -0.1488 2.4557 25810TIP3 OH232052 10.869 11.389 0.960 0.9293 0.2524 -0.1444 25810TIP3 H132053 10.842 11.440 0.884 1.4852 -0.1523 -0.6225 25810TIP3 H232054 10.830 11.302 0.945 0.6129 0.3157 0.2902 25811TIP3 OH232055 10.995 10.960 2.157 0.0706 0.2274 -0.5833 25811TIP3 H132056 11.023 11.008 2.079 0.8357 -1.3485 -1.3157 25811TIP3 H232057 11.074 10.950 2.209 0.1490 -1.0770 -0.9215 25812TIP3 OH232058 2.427 9.799 20.375 0.2352 0.1145 -0.4560 25812TIP3 H132059 2.469 9.763 20.452 0.9177 0.4362 -0.6668 25812TIP3 H232060 2.499 9.831 20.321 -0.2962 1.0520 -0.6432 25813TIP3 OH232061 5.087 3.635 4.376 -0.2325 0.1977 -0.1012 25813TIP3 H132062 5.004 3.592 4.396 -0.5017 0.6331 -0.2614 25813TIP3 H232063 5.078 3.722 4.415 0.3923 0.0332 0.4126 25814TIP3 OH232064 7.276 8.201 3.717 -0.1608 -0.1116 -0.6007 25814TIP3 H132065 7.300 8.111 3.694 -1.3802 -1.2259 2.1226 25814TIP3 H232066 7.217 8.192 3.792 2.5420 3.0577 2.2447 25815TIP3 OH232067 5.252 7.986 3.063 0.2737 0.2301 -0.4977 25815TIP3 H132068 5.159 7.978 3.045 0.1170 0.4663 0.1958 25815TIP3 H232069 5.276 8.074 3.034 -0.1050 0.8341 0.9166 25816TIP3 OH232070 0.161 6.599 20.087 0.2852 -0.9908 0.1960 25816TIP3 H132071 0.207 6.527 20.130 0.9769 -0.2097 0.8051 25816TIP3 H232072 0.212 6.618 20.009 1.6600 0.5520 1.3952 25817TIP3 OH232073 10.232 6.084 19.654 0.6195 0.6642 0.0858 25817TIP3 H132074 10.202 6.147 19.590 1.4932 2.3637 1.2743 25817TIP3 H232075 10.163 6.017 19.657 0.0102 1.1752 -1.7014 25818TIP3 OH232076 6.076 7.887 0.800 -0.3170 0.4966 -0.1007 25818TIP3 H132077 6.142 7.840 0.851 -0.9887 0.6491 0.9519 25818TIP3 H232078 6.127 7.947 0.745 0.4571 -0.0449 0.0101 25819TIP3 OH232079 8.791 8.836 21.773 -0.2963 0.4465 -0.3104 25819TIP3 H132080 8.744 8.753 21.762 -0.0111 0.1714 0.4329 25819TIP3 H232081 8.732 8.890 21.825 0.3097 -0.0127 0.8972 25820TIP3 OH232082 8.631 4.762 20.714 0.0021 0.5285 0.0764 25820TIP3 H132083 8.609 4.837 20.660 -0.5091 -1.1108 -2.1246 25820TIP3 H232084 8.705 4.792 20.768 -1.5500 3.2245 0.8871 25821TIP3 OH232085 4.502 7.886 21.434 -0.1472 0.7053 0.0062 25821TIP3 H132086 4.495 7.801 21.391 -1.4459 -0.3119 2.0353 25821TIP3 H232087 4.492 7.950 21.364 -2.2330 -0.8482 -1.2246 25822TIP3 OH232088 3.930 2.418 0.899 0.2705 -0.4272 -0.1131 25822TIP3 H132089 3.907 2.499 0.945 1.2722 0.6009 -1.3163 25822TIP3 H232090 3.846 2.383 0.869 -0.1030 1.0598 -0.9523 25823TIP3 OH232091 6.813 5.113 21.984 -0.3222 -0.0365 0.0885 25823TIP3 H132092 6.898 5.109 22.027 -0.1986 1.1020 -0.0116 25823TIP3 H232093 6.828 5.080 21.896 0.5133 2.0322 -0.6131 25824TIP3 OH232094 9.300 1.695 3.000 0.5643 -0.1482 0.1470 25824TIP3 H132095 9.336 1.783 2.985 0.1262 0.0275 0.1000 25824TIP3 H232096 9.216 1.696 2.954 1.7146 -1.4814 -2.1115 25825TIP3 OH232097 3.387 7.787 22.202 0.3991 -0.2161 0.3781 25825TIP3 H132098 3.303 7.742 22.201 1.1265 -1.6369 1.2023 25825TIP3 H232099 3.364 7.880 22.193 -1.2341 -0.5889 0.4138 25826TIP3 OH232100 10.505 10.075 2.851 0.3372 -0.0071 -0.1996 25826TIP3 H132101 10.524 10.149 2.794 3.2293 -0.5438 -0.0954 25826TIP3 H232102 10.457 10.113 2.925 -0.9385 1.1747 -1.5763 25827TIP3 OH232103 6.788 0.758 19.385 0.3507 0.6002 0.2913 25827TIP3 H132104 6.815 0.807 19.463 -0.6883 2.7105 -0.5804 25827TIP3 H232105 6.695 0.741 19.399 0.2564 0.6186 -0.2982 25828TIP3 OH232106 11.247 1.599 3.275 0.3891 -0.0319 0.5036 25828TIP3 H132107 11.180 1.667 3.286 -1.1742 -1.6230 1.4130 25828TIP3 H232108 11.254 1.558 3.362 0.9095 -1.3588 -0.1354 25829TIP3 OH232109 11.164 3.877 0.048 0.2700 0.6429 -0.0623 25829TIP3 H132110 11.076 3.842 0.036 0.3378 0.2696 0.5152 25829TIP3 H232111 11.157 3.933 0.125 1.0391 -1.1561 1.3689 25830TIP3 OH232112 8.375 1.239 20.653 -0.4045 -0.0361 0.4997 25830TIP3 H132113 8.391 1.281 20.569 1.8714 -2.2995 -0.3360 25830TIP3 H232114 8.402 1.304 20.718 -1.7390 1.5672 -0.4610 25831TIP3 OH232115 2.241 6.043 21.728 -0.8147 -0.5172 0.0296 25831TIP3 H132116 2.195 5.992 21.795 -1.2392 -0.4072 -0.1805 25831TIP3 H232117 2.250 5.984 21.654 -2.9415 0.2530 -0.9174 25832TIP3 OH232118 5.434 4.717 2.768 0.2137 -0.3654 0.0674 25832TIP3 H132119 5.516 4.763 2.786 0.0607 -0.0162 -0.1094 25832TIP3 H232120 5.366 4.783 2.784 -0.0089 -0.5370 -0.1696 25833TIP3 OH232121 9.288 9.797 0.136 -0.2979 0.0589 0.0482 25833TIP3 H132122 9.294 9.871 0.075 0.0668 0.5045 0.6050 25833TIP3 H232123 9.371 9.752 0.128 -0.3616 -0.0521 0.0071 25834TIP3 OH232124 8.448 4.180 1.859 -0.0979 -0.2372 -0.1478 25834TIP3 H132125 8.441 4.085 1.853 1.2384 -0.2898 -1.1316 25834TIP3 H232126 8.446 4.198 1.953 0.0519 -1.2688 0.0682 25835TIP3 OH232127 3.355 0.786 1.952 -0.7712 0.3300 0.1208 25835TIP3 H132128 3.310 0.813 2.032 -0.1354 0.3460 0.4740 25835TIP3 H232129 3.374 0.868 1.907 -1.9219 0.2779 -0.4882 25836TIP3 OH232130 7.354 5.649 22.102 -0.2567 0.1563 0.3243 25836TIP3 H132131 7.287 5.691 22.155 -0.5520 -0.7750 0.7036 25836TIP3 H232132 7.369 5.711 22.030 -1.1396 0.6161 0.5182 25837TIP3 OH232133 9.885 0.885 21.286 0.5781 -0.2451 0.2500 25837TIP3 H132134 9.964 0.846 21.248 0.3550 -0.7708 0.3179 25837TIP3 H232135 9.875 0.968 21.240 -0.7237 -1.6534 -2.2281 25838TIP3 OH232136 2.813 8.952 20.139 0.3101 0.2048 0.0497 25838TIP3 H132137 2.852 8.986 20.058 1.1109 -0.3900 0.1647 25838TIP3 H232138 2.880 8.893 20.174 0.0389 0.5746 1.2266 25839TIP3 OH232139 11.490 3.541 1.851 0.2974 -0.4547 0.7481 25839TIP3 H132140 11.419 3.510 1.908 0.5415 -1.1951 0.6580 25839TIP3 H232141 11.445 3.589 1.781 -0.0036 0.4882 1.5565 25840TIP3 OH232142 6.600 1.193 3.016 0.1177 0.1076 0.2782 25840TIP3 H132143 6.609 1.247 2.938 -0.5280 0.5234 0.4871 25840TIP3 H232144 6.689 1.190 3.053 0.3065 0.3958 -0.1413 25841TIP3 OH232145 5.713 1.861 19.564 -0.6227 -0.4991 -0.4643 25841TIP3 H132146 5.774 1.904 19.504 -0.1212 -0.7785 -0.1545 25841TIP3 H232147 5.768 1.809 19.623 -1.0350 0.3996 0.7672 25842TIP3 OH232148 5.091 4.340 3.022 0.0924 -0.1264 -0.4407 25842TIP3 H132149 5.101 4.333 2.928 1.8098 -0.9750 -0.2310 25842TIP3 H232150 5.055 4.256 3.050 -0.8790 0.2924 -0.3537 25843TIP3 OH232151 8.814 10.568 19.831 -0.1987 0.1621 -0.7618 25843TIP3 H132152 8.909 10.579 19.829 -0.2740 0.6152 -2.2444 25843TIP3 H232153 8.787 10.612 19.912 0.8896 -0.4595 -0.0242 25844TIP3 OH232154 6.906 0.683 1.685 0.3060 -0.2367 0.2742 25844TIP3 H132155 6.859 0.762 1.658 0.2230 0.1698 1.5468 25844TIP3 H232156 6.964 0.664 1.611 0.1233 0.8516 -0.1709 25845TIP3 OH232157 9.185 8.948 1.890 -0.2904 -0.3339 0.6376 25845TIP3 H132158 9.197 8.884 1.960 -0.8586 -0.4203 0.6611 25845TIP3 H232159 9.128 9.015 1.929 -0.4512 -0.2842 0.3140 25846TIP3 OH232160 6.158 2.564 0.783 0.2744 0.3434 0.3441 25846TIP3 H132161 6.175 2.618 0.860 -0.9001 -1.1166 1.6904 25846TIP3 H232162 6.101 2.618 0.729 -2.3818 -0.0885 2.4982 25847TIP3 OH232163 3.644 3.694 20.774 0.1267 -0.3749 -0.5549 25847TIP3 H132164 3.715 3.718 20.714 0.6660 1.4184 0.7233 25847TIP3 H232165 3.576 3.759 20.758 0.1576 -0.0530 0.5590 25848TIP3 OH232166 0.070 2.050 20.809 -0.2416 0.1105 -0.1520 25848TIP3 H132167 0.045 2.097 20.889 0.3736 1.5333 -0.7659 25848TIP3 H232168 0.032 1.963 20.820 2.0279 -0.6509 2.8832 25849TIP3 OH232169 3.289 2.016 2.415 0.6832 -0.7894 -0.8541 25849TIP3 H132170 3.260 2.095 2.461 -0.4894 0.5257 -3.6031 25849TIP3 H232171 3.314 1.956 2.484 -1.1470 0.9406 1.4900 25850TIP3 OH232172 10.820 8.835 19.052 0.2185 0.0205 0.0791 25850TIP3 H132173 10.773 8.769 19.001 0.4646 -0.8723 0.9549 25850TIP3 H232174 10.883 8.784 19.103 1.7996 1.1436 -0.7058 25851TIP3 OH232175 -0.009 8.463 19.647 -0.4806 -0.2592 0.2507 25851TIP3 H132176 0.081 8.494 19.641 -0.8517 0.9026 0.4296 25851TIP3 H232177 -0.003 8.367 19.639 0.5930 -0.0794 -1.4988 25852TIP3 OH232178 1.481 2.081 20.767 0.1006 0.5027 0.3434 25852TIP3 H132179 1.513 2.149 20.826 -0.6541 0.4759 0.7922 25852TIP3 H232180 1.494 2.118 20.679 -1.3837 1.7398 0.6040 25853TIP3 OH232181 7.049 3.608 2.481 0.3009 0.1960 -0.1167 25853TIP3 H132182 7.060 3.600 2.576 2.1032 -0.6461 -0.3554 25853TIP3 H232183 6.979 3.546 2.459 1.3223 -1.1846 0.4200 25854TIP3 OH232184 7.200 2.994 20.508 0.4464 -0.1885 0.3466 25854TIP3 H132185 7.114 2.959 20.486 0.1205 0.2979 0.8339 25854TIP3 H232186 7.261 2.922 20.489 -0.0992 -0.6421 0.3009 25855TIP3 OH232187 5.159 7.898 19.754 -0.6007 -0.4335 0.2631 25855TIP3 H132188 5.215 7.972 19.779 1.3385 -1.9283 0.6063 25855TIP3 H232189 5.127 7.921 19.667 -0.3044 0.9429 0.4908 25856TIP3 OH232190 6.306 1.661 2.450 0.0864 0.1024 -0.1635 25856TIP3 H132191 6.226 1.612 2.464 -0.1803 -0.2313 -2.4627 25856TIP3 H232192 6.292 1.744 2.496 -1.6836 0.1462 -0.7271 25857TIP3 OH232193 8.591 6.443 22.456 -0.3712 0.3171 -0.3129 25857TIP3 H132194 8.523 6.502 22.488 -0.0404 -0.1092 1.2712 25857TIP3 H232195 8.668 6.465 22.508 -0.1064 -1.1469 -0.0366 25858TIP3 OH232196 10.673 11.024 1.350 -0.2316 -0.2082 -0.1090 25858TIP3 H132197 10.633 11.097 1.303 -0.3676 2.2128 3.4288 25858TIP3 H232198 10.601 10.982 1.396 0.2562 -0.8356 0.1039 25859TIP3 OH232199 6.068 5.810 19.945 0.0952 -0.8763 -0.2978 25859TIP3 H132200 6.103 5.871 19.879 -0.6271 -1.0443 -0.8468 25859TIP3 H232201 6.054 5.864 20.022 -0.1714 -0.4148 -0.6601 25860TIP3 OH232202 1.407 1.345 19.349 -0.5244 -0.8475 -0.5460 25860TIP3 H132203 1.455 1.402 19.290 0.3297 -0.3632 0.5793 25860TIP3 H232204 1.361 1.404 19.408 -0.0301 -1.3039 0.3228 25861TIP3 OH232205 5.951 7.657 19.695 0.1182 -0.5597 -0.4386 25861TIP3 H132206 5.870 7.673 19.742 -0.0150 1.5276 -1.2768 25861TIP3 H232207 5.954 7.562 19.682 0.2283 -1.2965 3.7795 25862TIP3 OH232208 0.364 3.238 0.842 0.4695 -0.2121 0.2633 25862TIP3 H132209 0.400 3.307 0.898 0.3723 -0.8677 1.1478 25862TIP3 H232210 0.279 3.218 0.880 -1.1741 1.7230 -2.1471 25863TIP3 OH232211 5.809 11.193 2.440 0.5073 -0.4724 0.2900 25863TIP3 H132212 5.809 11.216 2.347 0.2831 -1.1000 0.1274 25863TIP3 H232213 5.853 11.108 2.443 1.1866 -0.1066 0.8526 25864TIP3 OH232214 6.691 6.932 22.217 0.2253 -0.5201 -0.0800 25864TIP3 H132215 6.658 6.850 22.179 0.3368 0.0074 -1.3765 25864TIP3 H232216 6.768 6.954 22.164 0.3276 0.3152 0.3910 25865TIP3 OH232217 7.425 1.489 21.944 -0.4087 0.0996 -0.2241 25865TIP3 H132218 7.426 1.436 22.024 1.7636 1.3947 0.6904 25865TIP3 H232219 7.512 1.475 21.905 -1.5932 -0.9325 -2.7196 25866TIP3 OH232220 8.235 0.689 2.015 0.0397 -0.7072 -0.2660 25866TIP3 H132221 8.149 0.717 1.985 0.5099 1.8400 0.5741 25866TIP3 H232222 8.297 0.741 1.964 1.0023 -0.7290 0.8480 25867TIP3 OH232223 10.597 1.156 19.515 0.7936 -0.2622 0.1569 25867TIP3 H132224 10.565 1.199 19.594 0.8944 -1.3388 0.8081 25867TIP3 H232225 10.521 1.148 19.458 0.7352 0.5742 0.1181 25868TIP3 OH232226 10.282 9.793 2.551 0.1045 0.3456 0.2928 25868TIP3 H132227 10.334 9.820 2.627 1.6317 1.3198 -1.0368 25868TIP3 H232228 10.347 9.774 2.483 -1.2524 0.5497 -1.1081 25869TIP3 OH232229 4.085 3.723 21.778 0.8310 0.4026 -0.2171 25869TIP3 H132230 4.021 3.790 21.757 0.8028 -0.2064 -2.3885 25869TIP3 H232231 4.038 3.640 21.768 1.5337 -0.0048 -0.2800 25870TIP3 OH232232 9.226 10.241 2.815 -0.3920 0.2937 -0.2122 25870TIP3 H132233 9.243 10.293 2.894 0.9955 -1.8725 1.0236 25870TIP3 H232234 9.132 10.227 2.816 -0.6282 1.7148 0.0910 25871TIP3 OH232235 9.905 4.298 3.625 0.6089 0.0091 0.5200 25871TIP3 H132236 9.891 4.371 3.565 1.5750 -0.3661 -0.2073 25871TIP3 H232237 9.928 4.339 3.708 2.2909 0.5713 -0.1706 25872TIP3 OH232238 1.604 9.055 0.702 -0.1064 -0.1682 -0.2398 25872TIP3 H132239 1.598 8.963 0.730 -1.9198 -0.3508 -1.1200 25872TIP3 H232240 1.563 9.104 0.773 0.7093 -0.0340 0.1508 25873TIP3 OH232241 5.483 1.529 2.918 -1.0568 -0.0500 -0.2673 25873TIP3 H132242 5.457 1.499 2.831 -0.7471 -1.1479 0.0138 25873TIP3 H232243 5.566 1.485 2.935 0.0199 1.8292 -0.3000 25874TIP3 OH232244 10.458 0.863 3.203 0.1272 0.4637 0.0385 25874TIP3 H132245 10.377 0.841 3.158 0.1185 -1.1106 0.7333 25874TIP3 H232246 10.525 0.864 3.135 -0.2210 0.1501 -0.3125 25875TIP3 OH232247 11.062 0.874 2.988 -0.3214 -0.1053 0.0840 25875TIP3 H132248 11.000 0.903 2.922 0.6922 -0.9822 -1.3053 25875TIP3 H232249 11.057 0.778 2.986 -1.0916 -0.1693 2.1259 25876TIP3 OH232250 9.326 9.558 0.846 -0.4758 -0.0248 0.3070 25876TIP3 H132251 9.236 9.575 0.873 -0.9898 1.3260 -2.0432 25876TIP3 H232252 9.330 9.586 0.755 1.0313 -4.4980 -1.2900 25877TIP3 OH232253 10.274 0.680 0.145 -0.2606 0.4836 -0.0420 25877TIP3 H132254 10.301 0.691 0.054 0.2504 -0.0959 0.0404 25877TIP3 H232255 10.352 0.652 0.191 -1.0093 -1.4155 0.1566 25878TIP3 OH232256 7.360 9.268 19.470 -0.0314 -0.0139 0.1234 25878TIP3 H132257 7.295 9.205 19.439 -0.2279 -0.1132 0.7279 25878TIP3 H232258 7.427 9.215 19.512 -0.6310 0.2238 1.4248 25879TIP3 OH232259 0.383 7.203 21.633 -0.3769 -0.3558 0.0627 25879TIP3 H132260 0.332 7.178 21.556 -0.9620 1.2168 -0.0850 25879TIP3 H232261 0.369 7.297 21.641 0.2886 -0.3763 1.6540 25880TIP3 OH232262 1.198 8.407 2.273 -0.0984 0.0020 0.0707 25880TIP3 H132263 1.107 8.414 2.302 -0.5509 -2.4914 -0.4846 25880TIP3 H232264 1.245 8.473 2.323 -2.1215 1.0282 0.7224 25881TIP3 OH232265 9.092 1.855 0.905 -0.0245 -0.2469 0.6659 25881TIP3 H132266 9.027 1.845 0.836 -0.3620 0.6743 0.8371 25881TIP3 H232267 9.072 1.785 0.968 -1.1210 0.2726 0.9209 25882TIP3 OH232268 6.459 5.269 21.746 0.4130 0.0602 0.0647 25882TIP3 H132269 6.511 5.276 21.826 -1.0116 -1.2709 1.1834 25882TIP3 H232270 6.499 5.332 21.686 1.8996 0.6859 1.6089 25883TIP3 OH232271 0.487 6.086 3.418 0.5003 0.2129 -0.3314 25883TIP3 H132272 0.581 6.100 3.427 0.5987 -1.3377 1.7577 25883TIP3 H232273 0.476 5.991 3.418 -1.0544 0.3580 -0.7596 25884TIP3 OH232274 0.996 2.140 1.004 0.1631 0.6642 -0.7938 25884TIP3 H132275 0.992 2.227 1.044 -0.7998 0.4182 -0.3146 25884TIP3 H232276 1.040 2.086 1.069 -0.4508 0.5013 -0.5048 25885TIP3 OH232277 10.948 1.435 22.353 -0.0764 -0.5076 0.1454 25885TIP3 H132278 10.985 1.354 22.316 2.7436 -0.1687 1.8941 25885TIP3 H232279 10.930 1.414 22.444 1.5350 0.9887 0.8690 25886TIP3 OH232280 3.711 8.368 20.936 -0.4141 -0.3341 -0.1418 25886TIP3 H132281 3.703 8.304 20.866 -0.5760 0.8601 -1.2683 25886TIP3 H232282 3.736 8.318 21.013 -0.2177 -1.6865 -1.0599 25887TIP3 OH232283 2.231 0.789 2.026 0.5003 -0.0248 -0.1406 25887TIP3 H132284 2.265 0.876 2.045 0.9145 -0.4885 1.3376 25887TIP3 H232285 2.288 0.729 2.074 -0.0366 -1.0898 -0.7823 25888TIP3 OH232286 10.975 9.728 19.111 -0.0783 0.3402 0.1426 25888TIP3 H132287 11.007 9.731 19.020 -3.1440 1.3612 -1.0170 25888TIP3 H232288 10.976 9.635 19.134 -2.3017 -0.3554 -2.1901 25889TIP3 OH232289 10.826 6.814 1.547 0.4033 0.6398 -0.4516 25889TIP3 H132290 10.784 6.770 1.621 -0.6729 0.7515 -0.9725 25889TIP3 H232291 10.777 6.896 1.537 1.0454 0.9903 -0.8036 25890TIP3 OH232292 6.274 2.681 1.445 -0.1040 -0.2485 0.2038 25890TIP3 H132293 6.355 2.634 1.429 0.2987 0.6326 -0.4340 25890TIP3 H232294 6.221 2.621 1.496 0.6281 -1.1489 -0.0747 25891TIP3 OH232295 10.131 4.336 19.595 -0.4877 -0.2283 -0.4479 25891TIP3 H132296 10.206 4.317 19.539 -1.5397 0.2919 -2.0982 25891TIP3 H232297 10.088 4.410 19.554 -0.0353 1.7405 2.3765 25892TIP3 OH232298 4.928 7.247 2.125 -0.3931 -0.2322 -0.2050 25892TIP3 H132299 5.002 7.302 2.099 0.9965 -1.5653 0.7563 25892TIP3 H232300 4.895 7.212 2.042 -0.2446 0.7100 -0.6821 25893TIP3 OH232301 9.317 9.132 2.969 -0.6514 -0.2798 0.0479 25893TIP3 H132302 9.326 9.103 3.060 -2.9377 0.8202 0.6930 25893TIP3 H232303 9.313 9.051 2.918 -0.5622 -0.9344 1.0521 25894TIP3 OH232304 7.080 2.402 0.287 0.1687 0.0607 -0.4952 25894TIP3 H132305 7.159 2.350 0.303 -0.0669 0.0045 0.5730 25894TIP3 H232306 7.021 2.379 0.359 -0.8855 -0.0074 -1.3514 25895TIP3 OH232307 11.095 7.042 21.367 -0.3424 -0.6281 0.4969 25895TIP3 H132308 11.007 7.046 21.329 -0.9501 1.0271 1.9634 25895TIP3 H232309 11.099 6.955 21.408 -1.0769 -0.9246 -0.0203 25896TIP3 OH232310 9.564 9.865 3.047 0.0095 0.2594 0.2050 25896TIP3 H132311 9.513 9.945 3.033 -1.9640 -0.6130 1.9790 25896TIP3 H232312 9.502 9.794 3.031 0.8837 -0.8623 1.6215 25897TIP3 OH232313 1.429 3.164 2.788 0.1005 0.4608 -0.6979 25897TIP3 H132314 1.489 3.090 2.788 -0.1916 0.2127 -0.1165 25897TIP3 H232315 1.482 3.238 2.821 -0.2694 -0.0934 1.3143 25898TIP3 OH232316 4.223 9.011 1.798 -0.4792 0.2276 0.0430 25898TIP3 H132317 4.144 9.055 1.768 0.9370 1.6899 -1.7850 25898TIP3 H232318 4.255 9.066 1.870 -1.4954 -0.8106 1.3356 25899TIP3 OH232319 3.098 4.735 21.629 0.2736 -0.0550 0.0149 25899TIP3 H132320 3.011 4.749 21.666 -0.8892 0.7665 -2.7682 25899TIP3 H232321 3.105 4.640 21.621 -0.5049 -0.1260 0.0467 25900TIP3 OH232322 1.260 3.087 19.394 0.4471 0.0877 0.1696 25900TIP3 H132323 1.187 3.026 19.388 0.6625 -0.2224 0.6521 25900TIP3 H232324 1.335 3.033 19.419 0.8136 0.4230 -0.1973 25901TIP3 OH232325 5.915 0.091 22.093 -0.4864 -0.4598 -0.2012 25901TIP3 H132326 6.007 0.088 22.117 -0.3823 0.5626 -0.4109 25901TIP3 H232327 5.872 0.031 22.154 0.1649 -0.0908 0.6343 25902TIP3 OH232328 4.493 0.185 21.232 0.3503 0.7892 -0.4443 25902TIP3 H132329 4.522 0.178 21.142 1.2287 -0.9704 -0.0647 25902TIP3 H232330 4.472 0.095 21.258 0.6003 1.1819 1.2478 25903TIP3 OH232331 8.058 7.661 20.867 -0.4002 0.3817 -0.6558 25903TIP3 H132332 7.964 7.643 20.869 0.0345 -2.2974 -0.2651 25903TIP3 H232333 8.096 7.584 20.824 1.7751 0.3497 1.1318 25904TIP3 OH232334 0.132 4.804 20.944 0.3408 0.4049 0.0094 25904TIP3 H132335 0.186 4.842 20.875 -1.8917 0.3666 -1.8868 25904TIP3 H232336 0.108 4.879 20.999 0.1136 0.9039 -0.7442 25905TIP3 OH232337 9.929 7.949 21.659 0.3621 0.0170 -0.1476 25905TIP3 H132338 9.991 7.956 21.587 -2.1894 -0.5398 -2.5659 25905TIP3 H232339 9.941 7.860 21.692 -0.5621 -0.9178 -2.1187 25906TIP3 OH232340 9.408 0.416 19.480 -0.2205 0.5464 0.1129 25906TIP3 H132341 9.438 0.503 19.507 0.0215 0.7548 -0.7778 25906TIP3 H232342 9.408 0.364 19.560 -1.1942 1.5997 0.8220 25907TIP3 OH232343 10.485 6.892 21.195 0.2750 0.5210 -0.6176 25907TIP3 H132344 10.494 6.978 21.234 1.1564 -0.1889 0.8317 25907TIP3 H232345 10.520 6.902 21.106 -0.1860 1.7746 -0.6727 25908TIP3 OH232346 2.337 0.837 19.194 0.6464 0.0061 0.0628 25908TIP3 H132347 2.381 0.793 19.266 0.0836 1.3179 1.2581 25908TIP3 H232348 2.246 0.843 19.221 0.6680 1.7129 -0.1305 25909TIP3 OH232349 8.372 4.253 19.946 0.2448 -0.3214 -0.0175 25909TIP3 H132350 8.331 4.279 20.028 0.3739 -1.3688 0.3970 25909TIP3 H232351 8.394 4.335 19.903 1.2362 0.2734 1.5310 25910TIP3 OH232352 5.278 3.827 20.949 -0.2493 -0.1952 -0.3917 25910TIP3 H132353 5.353 3.822 21.009 0.5445 0.4227 -1.3045 25910TIP3 H232354 5.305 3.891 20.883 -1.5465 -0.0485 -0.7985 25911TIP3 OH232355 9.038 1.113 1.375 -0.3376 -0.0160 -0.1387 25911TIP3 H132356 8.967 1.148 1.429 -0.9336 -0.9590 -0.2913 25911TIP3 H232357 9.103 1.184 1.372 -1.5797 1.1658 -0.5825 25912TIP3 OH232358 6.173 6.477 21.987 -0.4463 0.6892 -0.2200 25912TIP3 H132359 6.163 6.406 22.050 -1.5189 2.3919 1.6257 25912TIP3 H232360 6.267 6.477 21.967 -0.2828 -0.6781 0.4045 25913TIP3 OH232361 3.740 3.905 20.196 0.2352 -0.1192 -0.3269 25913TIP3 H132362 3.710 3.882 20.108 -0.2762 -2.7460 0.4339 25913TIP3 H232363 3.668 3.956 20.234 0.5986 1.3208 -1.4994 25914TIP3 OH232364 7.990 1.167 22.087 -0.0738 0.0603 0.1291 25914TIP3 H132365 8.035 1.204 22.010 -1.5832 -0.0089 -0.8221 25914TIP3 H232366 7.907 1.214 22.090 -1.0265 -1.5902 0.3141 25915TIP3 OH232367 5.465 11.546 19.376 -0.5047 -0.2991 0.4930 25915TIP3 H132368 5.560 11.546 19.388 -0.4536 -2.6687 0.5198 25915TIP3 H232369 5.429 11.521 19.461 -1.1379 -0.0225 0.3192 25916TIP3 OH232370 8.459 11.374 21.415 0.6644 1.2202 -0.2504 25916TIP3 H132371 8.434 11.451 21.364 -0.2365 0.7870 -0.4855 25916TIP3 H232372 8.454 11.302 21.353 0.9238 0.8879 0.1118 25917TIP3 OH232373 1.221 11.182 21.122 -0.0123 0.3024 0.0072 25917TIP3 H132374 1.257 11.269 21.136 2.2201 -0.0298 -2.6253 25917TIP3 H232375 1.152 11.195 21.057 0.1449 0.1696 -0.1908 25918TIP3 OH232376 4.725 6.551 1.610 0.1066 0.2727 0.0390 25918TIP3 H132377 4.763 6.601 1.682 0.0935 -0.4453 0.5616 25918TIP3 H232378 4.633 6.540 1.635 0.1853 -0.2918 0.1009 25919TIP3 OH232379 7.300 1.101 20.844 -0.1937 -0.6026 0.4039 25919TIP3 H132380 7.267 1.191 20.850 -1.3324 -0.9585 -0.1561 25919TIP3 H232381 7.382 1.108 20.796 0.2823 0.2593 1.3290 25920TIP3 OH232382 11.151 10.528 21.663 -0.5429 -0.6788 -0.0219 25920TIP3 H132383 11.241 10.559 21.677 -0.8591 0.5756 -0.6227 25920TIP3 H232384 11.100 10.572 21.731 -0.9101 -0.2969 -0.5369 25921TIP3 OH232385 1.482 1.090 20.965 0.3355 0.7994 -0.1217 25921TIP3 H132386 1.434 1.120 20.887 0.7883 1.9782 0.0304 25921TIP3 H232387 1.513 1.170 21.006 0.1568 0.1806 1.2565 25922TIP3 OH232388 2.002 4.789 1.470 -0.1099 0.0598 0.0759 25922TIP3 H132389 1.924 4.800 1.416 -0.5551 -1.3261 0.3957 25922TIP3 H232390 2.072 4.773 1.407 -0.1759 0.7181 -0.1801 25923TIP3 OH232391 0.340 10.330 22.409 -0.4479 0.3915 0.0982 25923TIP3 H132392 0.248 10.310 22.428 -0.5113 1.3506 0.9251 25923TIP3 H232393 0.360 10.279 22.331 -1.9126 0.7433 -0.5512 25924TIP3 OH232394 10.594 10.736 22.166 -0.1829 0.1498 0.3009 25924TIP3 H132395 10.635 10.759 22.249 -0.5859 0.6705 0.3601 25924TIP3 H232396 10.640 10.657 22.137 1.2226 1.0069 0.1020 25925TIP3 OH232397 11.096 9.486 4.136 0.0792 -0.1726 -0.0678 25925TIP3 H132398 11.046 9.555 4.092 0.2390 -0.0495 -0.0543 25925TIP3 H232399 11.060 9.404 4.101 0.5767 -0.0665 -0.8300 25926TIP3 OH232400 10.625 1.398 0.064 0.1930 -0.3292 0.2188 25926TIP3 H132401 10.636 1.329 0.130 2.2047 0.2440 0.5506 25926TIP3 H232402 10.601 1.475 0.115 3.0685 0.4580 0.5608 25927TIP3 OH232403 9.708 2.178 0.261 0.3357 -0.0841 -0.3843 25927TIP3 H132404 9.700 2.085 0.237 0.4582 -0.2300 0.1324 25927TIP3 H232405 9.767 2.214 0.195 0.2157 -0.3489 -0.6451 25928TIP3 OH232406 0.028 1.877 2.654 -0.3068 0.7892 -0.1699 25928TIP3 H132407 0.061 1.787 2.660 1.5856 1.5028 3.9432 25928TIP3 H232408 -0.019 1.890 2.736 -0.8679 3.4485 -0.8333 25929TIP3 OH232409 2.741 0.776 20.192 -0.0564 -0.2401 -0.5767 25929TIP3 H132410 2.833 0.799 20.188 -0.3230 0.7110 -1.4247 25929TIP3 H232411 2.707 0.792 20.104 -0.8503 -1.4106 -0.5190 25930TIP3 OH232412 1.555 1.359 20.336 -0.0005 0.0603 -0.8214 25930TIP3 H132413 1.615 1.399 20.273 0.3648 -0.0268 -0.5339 25930TIP3 H232414 1.550 1.267 20.308 -0.4303 0.1880 -1.1687 25931TIP3 OH232415 8.678 7.624 3.168 0.3406 -0.2853 0.2701 25931TIP3 H132416 8.594 7.595 3.132 -0.5349 1.0199 1.1678 25931TIP3 H232417 8.672 7.720 3.171 1.8973 -0.1577 0.2760 25932TIP3 OH232418 3.600 8.014 1.084 0.8569 -0.1135 0.3107 25932TIP3 H132419 3.644 8.096 1.063 0.6645 -0.1379 -0.1823 25932TIP3 H232420 3.522 8.013 1.029 0.6916 -0.4765 0.5499 25933TIP3 OH232421 8.458 7.310 2.144 0.3096 0.4379 -0.7870 25933TIP3 H132422 8.370 7.304 2.107 -1.1495 1.9425 2.1235 25933TIP3 H232423 8.485 7.401 2.128 1.0991 0.1563 -1.1118 25934TIP3 OH232424 10.062 2.802 1.993 -0.0373 0.2064 -0.0697 25934TIP3 H132425 10.133 2.860 2.022 0.4707 -0.1476 -0.5770 25934TIP3 H232426 10.017 2.851 1.925 -1.8764 1.4705 1.9079 25935TIP3 OH232427 5.634 9.207 1.708 -0.1794 0.4260 0.1022 25935TIP3 H132428 5.633 9.226 1.802 -0.4905 0.2241 0.1438 25935TIP3 H232429 5.636 9.112 1.702 -1.8638 0.3638 -0.0715 25936TIP3 OH232430 1.001 3.710 0.577 0.0423 0.2879 0.6885 25936TIP3 H132431 0.918 3.675 0.546 0.0223 1.0258 -0.1459 25936TIP3 H232432 0.979 3.758 0.657 -0.1718 -0.3066 0.9909 25937TIP3 OH232433 0.722 1.262 2.073 -0.1633 -0.3603 0.2245 25937TIP3 H132434 0.768 1.215 2.142 1.2066 -0.8506 -0.9601 25937TIP3 H232435 0.715 1.199 2.001 -0.9166 0.3438 -0.3424 25938TIP3 OH232436 7.465 9.977 19.713 -0.6509 -0.4557 0.5378 25938TIP3 H132437 7.426 10.028 19.784 -1.5178 1.4854 -1.1864 25938TIP3 H232438 7.400 9.910 19.693 -1.2235 0.1003 0.4678 25939TIP3 OH232439 9.923 10.758 1.724 0.4640 -0.5066 -0.1255 25939TIP3 H132440 9.950 10.799 1.806 1.5828 -0.1130 -0.6690 25939TIP3 H232441 9.829 10.774 1.719 -0.6147 -4.2037 3.1554 25940TIP3 OH232442 8.617 2.402 2.993 -0.3552 0.4882 -0.5552 25940TIP3 H132443 8.596 2.309 3.004 1.7405 -0.1663 -1.5393 25940TIP3 H232444 8.633 2.433 3.082 -3.3054 0.5724 0.0408 25941TIP3 OH232445 1.832 0.834 2.179 0.5358 -0.0196 0.1151 25941TIP3 H132446 1.919 0.833 2.220 0.3652 -0.1790 0.4762 25941TIP3 H232447 1.819 0.744 2.148 0.7372 0.1399 -0.4550 25942TIP3 OH232448 8.184 8.803 0.940 -0.1704 -0.5455 -0.2335 25942TIP3 H132449 8.154 8.730 0.993 -1.9510 0.4180 0.1559 25942TIP3 H232450 8.176 8.772 0.850 -3.0692 -0.1466 -0.1923 25943TIP3 OH232451 8.478 3.424 20.016 -0.5603 0.0515 -0.9822 25943TIP3 H132452 8.572 3.412 20.030 -0.1900 1.2167 -2.2746 25943TIP3 H232453 8.453 3.493 20.077 -0.5644 -0.1718 -0.7268 25944TIP3 OH232454 11.519 8.166 20.718 -0.1745 -0.6961 -0.9442 25944TIP3 H132455 11.500 8.080 20.682 -0.1002 -1.0667 -0.1204 25944TIP3 H232456 11.441 8.189 20.768 0.8751 -1.5626 1.2096 25945TIP3 OH232457 3.800 7.831 20.437 -0.8879 0.0544 0.0282 25945TIP3 H132458 3.810 7.920 20.471 -0.6273 0.6217 -1.4404 25945TIP3 H232459 3.714 7.803 20.470 -1.1408 1.0009 0.2184 25946TIP3 OH232460 4.838 7.537 2.870 0.1300 0.0707 0.1832 25946TIP3 H132461 4.893 7.485 2.928 -0.7743 -1.9712 -0.7005 25946TIP3 H232462 4.780 7.586 2.928 -0.9103 -2.0924 1.0494 25947TIP3 OH232463 5.846 1.750 21.640 -0.2008 -0.1587 0.1391 25947TIP3 H132464 5.931 1.777 21.674 -0.6541 0.4663 0.8001 25947TIP3 H232465 5.866 1.676 21.583 0.7133 -0.4368 0.7877 25948TIP3 OH232466 4.701 8.497 21.383 -0.0025 -0.0000 0.0399 25948TIP3 H132467 4.773 8.438 21.408 -0.9899 -1.4276 -0.3255 25948TIP3 H232468 4.623 8.456 21.420 -1.1994 -0.8733 -3.1093 25949TIP3 OH232469 6.905 4.319 3.626 -0.1631 0.2054 -0.1834 25949TIP3 H132470 6.954 4.255 3.573 0.0769 -2.2590 2.7613 25949TIP3 H232471 6.825 4.273 3.651 -0.1034 1.1342 1.8333 25950TIP3 OH232472 5.635 2.678 1.599 -0.0444 -0.2489 -0.2772 25950TIP3 H132473 5.585 2.759 1.589 0.9490 0.4898 0.5569 25950TIP3 H232474 5.599 2.619 1.532 -2.8618 -0.1930 1.0249 25951TIP3 OH232475 6.451 11.025 1.015 -0.1303 0.4416 -0.1211 25951TIP3 H132476 6.522 11.062 0.962 -0.0855 0.7370 0.1428 25951TIP3 H232477 6.494 10.957 1.067 0.5805 2.5079 2.1465 25952TIP3 OH232478 0.956 3.597 0.234 -0.0005 -0.3927 0.9831 25952TIP3 H132479 0.914 3.682 0.219 -2.4982 -1.6913 0.0609 25952TIP3 H232480 0.981 3.566 0.147 2.9078 0.2460 1.4875 25953TIP3 OH232481 8.536 7.408 21.589 0.1491 0.2228 0.0608 25953TIP3 H132482 8.557 7.329 21.639 -1.0824 -0.3234 -0.2384 25953TIP3 H232483 8.558 7.385 21.498 0.5066 0.4910 0.0822 25954TIP3 OH232484 4.198 6.569 19.071 -0.2788 -0.1059 0.1898 25954TIP3 H132485 4.184 6.482 19.032 -0.1773 -0.1186 0.1811 25954TIP3 H232486 4.167 6.560 19.161 2.2279 -0.9628 1.0637 25955TIP3 OH232487 1.403 9.563 20.653 0.0888 0.4286 -0.5511 25955TIP3 H132488 1.364 9.478 20.674 0.3856 0.4803 0.2514 25955TIP3 H232489 1.493 9.542 20.628 -0.1650 0.4034 -1.4859 25956TIP3 OH232490 0.182 5.379 20.676 0.3083 0.0962 0.3874 25956TIP3 H132491 0.137 5.398 20.759 -1.0674 1.6147 -0.6537 25956TIP3 H232492 0.234 5.457 20.658 3.7574 -1.6902 1.6684 25957TIP3 OH232493 1.931 4.147 20.117 -0.4351 -0.0361 -0.0819 25957TIP3 H132494 1.852 4.148 20.064 0.4327 -1.3379 -1.4557 25957TIP3 H232495 1.961 4.238 20.116 -0.6418 0.0351 -1.5307 25958TIP3 OH232496 5.712 9.591 2.652 -0.0051 0.0538 -0.2036 25958TIP3 H132497 5.723 9.592 2.747 1.2639 1.6185 -0.3177 25958TIP3 H232498 5.801 9.587 2.618 -0.3191 1.5616 -1.3003 25959TIP3 OH232499 7.705 5.872 1.148 0.0449 0.0638 -0.2132 25959TIP3 H132500 7.731 5.795 1.098 -1.4121 0.4690 -1.6888 25959TIP3 H232501 7.737 5.855 1.236 0.6079 -1.7875 -0.7240 25960TIP3 OH232502 0.594 3.630 19.718 -0.2586 0.3272 0.1630 25960TIP3 H132503 0.520 3.590 19.764 0.0343 1.8368 2.0350 25960TIP3 H232504 0.665 3.566 19.728 -0.5096 0.1489 0.8399 25961TIP3 OH232505 9.704 0.990 19.755 -0.0421 0.0841 -0.1721 25961TIP3 H132506 9.715 1.081 19.730 0.8775 -0.1262 -0.5465 25961TIP3 H232507 9.678 0.946 19.674 0.1684 -0.1061 -0.1364 25962TIP3 OH232508 5.787 3.569 1.741 -0.0768 -0.1600 0.3874 25962TIP3 H132509 5.784 3.503 1.671 0.9420 -0.7742 0.8963 25962TIP3 H232510 5.877 3.565 1.773 -0.5510 0.0509 1.7985 25963TIP3 OH232511 2.868 2.960 0.613 0.0823 -0.0826 -0.5488 25963TIP3 H132512 2.919 2.911 0.677 0.6746 0.8001 -0.3230 25963TIP3 H232513 2.931 2.984 0.545 -0.0923 0.7617 -0.4193 25964TIP3 OH232514 2.030 6.289 3.941 -0.3002 -0.0802 0.5374 25964TIP3 H132515 2.067 6.313 3.857 -0.6001 0.9932 0.6904 25964TIP3 H232516 2.104 6.290 4.002 -0.3365 0.6828 0.5768 25965TIP3 OH232517 9.753 4.592 20.804 -0.6498 0.1123 0.2450 25965TIP3 H132518 9.836 4.626 20.773 -0.6878 -0.2041 -0.2090 25965TIP3 H232519 9.761 4.592 20.900 0.3791 -1.1736 0.1821 25966TIP3 OH232520 9.646 0.807 19.043 -0.0802 -0.3630 0.6644 25966TIP3 H132521 9.669 0.890 19.001 -1.2944 -1.9950 -3.6883 25966TIP3 H232522 9.575 0.830 19.103 -0.8526 1.7054 -0.9326 25967TIP3 OH232523 6.214 6.530 0.342 0.0799 0.0755 -0.6306 25967TIP3 H132524 6.173 6.578 0.414 1.5734 0.8275 -0.2305 25967TIP3 H232525 6.306 6.558 0.344 0.6951 -1.7593 -1.2759 25968TIP3 OH232526 2.655 11.394 2.356 0.5165 0.1975 0.5372 25968TIP3 H132527 2.729 11.397 2.416 0.9457 -2.0336 0.2171 25968TIP3 H232528 2.691 11.422 2.272 0.3512 1.5516 0.8939 25969TIP3 OH232529 10.892 7.914 0.230 -0.0872 -0.1166 0.0006 25969TIP3 H132530 10.902 7.970 0.154 0.0459 1.4029 1.0891 25969TIP3 H232531 10.974 7.866 0.237 0.2043 0.3360 -0.3360 25970TIP3 OH232532 0.811 7.490 0.693 -0.4351 0.4072 -0.2048 25970TIP3 H132533 0.890 7.544 0.702 -0.2359 0.3217 -1.3642 25970TIP3 H232534 0.749 7.527 0.756 0.1109 1.2376 -0.1477 25971TIP3 OH232535 3.542 0.849 0.362 0.2953 -0.0780 0.2159 25971TIP3 H132536 3.566 0.757 0.376 -1.2101 -0.9501 -2.2035 25971TIP3 H232537 3.576 0.895 0.439 2.0529 -2.4649 0.9857 25972TIP3 OH232538 2.127 8.368 0.068 0.2902 0.6433 0.7074 25972TIP3 H132539 2.071 8.410 0.002 -1.2539 -1.5846 0.5203 25972TIP3 H232540 2.113 8.419 0.148 0.3352 1.9037 -0.0551 25973TIP3 OH232541 2.631 5.492 2.188 -0.1768 0.3819 0.1899 25973TIP3 H132542 2.690 5.553 2.143 -2.0239 1.9485 -0.2650 25973TIP3 H232543 2.582 5.450 2.117 1.2112 -1.9069 0.4810 25974TIP3 OH232544 5.585 3.941 1.018 0.1916 0.0821 -0.4945 25974TIP3 H132545 5.541 3.969 1.098 -1.1294 -0.4360 -1.0019 25974TIP3 H232546 5.560 4.006 0.952 0.2840 -0.1515 -0.7627 25975TIP3 OH232547 3.099 10.906 1.675 0.2974 0.4166 0.5222 25975TIP3 H132548 3.116 10.817 1.705 -0.2218 -0.0737 -0.5671 25975TIP3 H232549 3.048 10.946 1.745 -0.7109 -0.6278 0.4120 25976TIP3 OH232550 6.640 10.150 2.690 -0.7111 0.5102 0.3729 25976TIP3 H132551 6.663 10.169 2.599 0.8413 1.0713 0.8528 25976TIP3 H232552 6.562 10.203 2.706 -0.1809 1.5101 -0.2270 25977TIP3 OH232553 0.718 4.348 21.226 0.1925 -0.3383 0.5771 25977TIP3 H132554 0.685 4.418 21.283 -1.5430 -0.6056 -0.0480 25977TIP3 H232555 0.783 4.303 21.280 0.5604 1.0741 1.3782 25978TIP3 OH232556 3.235 5.769 21.582 -0.0489 -0.7153 0.3038 25978TIP3 H132557 3.218 5.679 21.608 -0.9091 -1.0125 -1.1537 25978TIP3 H232558 3.323 5.766 21.544 1.8418 0.0003 4.1374 25979TIP3 OH232559 7.531 0.901 1.017 -0.1654 -0.4748 0.3996 25979TIP3 H132560 7.560 0.935 0.933 0.4339 -2.8753 -0.4344 25979TIP3 H232561 7.438 0.883 1.005 -0.3117 0.0939 0.6090 25980TIP3 OH232562 10.702 3.141 3.567 -0.4529 0.7456 -0.5272 25980TIP3 H132563 10.652 3.082 3.623 -1.8330 0.3158 -2.1302 25980TIP3 H232564 10.766 3.084 3.524 1.4621 1.2736 1.4242 25981TIP3 OH232565 6.851 6.136 1.523 0.0044 0.3825 0.6641 25981TIP3 H132566 6.898 6.056 1.499 -0.2010 -0.0616 1.6948 25981TIP3 H232567 6.908 6.178 1.588 0.5040 1.5032 -0.4687 25982TIP3 OH232568 0.040 10.708 1.202 -0.8311 0.0911 -0.1403 25982TIP3 H132569 0.079 10.731 1.287 -1.0033 -2.1240 0.6001 25982TIP3 H232570 -0.045 10.753 1.202 0.2041 2.1900 -0.3057 25983TIP3 OH232571 10.318 6.066 22.353 0.6613 -0.0876 0.2651 25983TIP3 H132572 10.398 6.089 22.306 -1.0936 1.7847 -2.0443 25983TIP3 H232573 10.311 6.133 22.421 0.2397 0.7939 -0.6173 25984TIP3 OH232574 1.324 10.286 20.468 -0.2790 0.2398 0.0543 25984TIP3 H132575 1.360 10.360 20.419 -0.3162 -0.9541 -1.8408 25984TIP3 H232576 1.379 10.212 20.444 -2.6416 -1.1860 -1.2318 25985TIP3 OH232577 4.424 2.363 0.990 0.1010 0.2403 0.9547 25985TIP3 H132578 4.386 2.353 1.077 -0.2222 -0.8425 0.6993 25985TIP3 H232579 4.362 2.418 0.942 -1.7250 -2.2215 0.2595 25986TIP3 OH232580 1.782 9.752 18.669 0.1849 -0.0046 -0.5393 25986TIP3 H132581 1.747 9.819 18.610 1.5226 0.6400 -0.6185 25986TIP3 H232582 1.855 9.713 18.621 -0.8915 -1.9465 -0.7360 25987TIP3 OH232583 6.994 9.147 0.095 -0.2341 0.3300 0.2638 25987TIP3 H132584 6.950 9.186 0.171 -1.2392 0.4359 -0.3436 25987TIP3 H232585 7.028 9.064 0.127 1.8528 1.5896 1.5617 25988TIP3 OH232586 7.296 5.022 21.670 -0.6769 0.0310 0.3466 25988TIP3 H132587 7.306 5.084 21.742 -0.7623 -0.9303 1.2101 25988TIP3 H232588 7.281 4.938 21.713 0.0976 -0.7151 -0.7882 25989TIP3 OH232589 11.507 3.393 0.928 0.4488 0.4041 -0.0691 25989TIP3 H132590 11.557 3.434 0.858 0.8115 -1.4311 -0.9531 25989TIP3 H232591 11.417 3.421 0.912 0.4148 -0.5275 -1.7211 25990TIP3 OH232592 7.149 3.825 2.744 -0.4324 0.4745 0.0390 25990TIP3 H132593 7.140 3.894 2.809 -2.9075 1.8711 -1.6238 25990TIP3 H232594 7.080 3.762 2.765 -1.2358 0.9230 -1.1483 25991TIP3 OH232595 10.418 6.323 3.724 0.7004 0.7650 -0.2004 25991TIP3 H132596 10.337 6.347 3.679 -0.3347 0.9932 1.6915 25991TIP3 H232597 10.442 6.401 3.774 1.5369 0.3613 0.0471 25992TIP3 OH232598 2.160 4.288 2.315 -0.3511 0.1928 -0.1409 25992TIP3 H132599 2.241 4.247 2.285 -0.7151 -0.3517 -0.4051 25992TIP3 H232600 2.185 4.339 2.392 -0.1614 -1.9336 1.2890 25993TIP3 OH232601 2.630 4.834 0.943 -0.0307 0.4893 0.0372 25993TIP3 H132602 2.627 4.824 0.847 -0.7610 2.5795 -0.2034 25993TIP3 H232603 2.561 4.777 0.975 -0.7945 0.8945 -0.8253 25994TIP3 OH232604 1.764 11.135 20.671 -0.1605 -0.0444 0.5046 25994TIP3 H132605 1.857 11.130 20.651 -0.0620 0.4400 0.8371 25994TIP3 H232606 1.739 11.045 20.693 0.0090 -0.3621 -0.5335 25995TIP3 OH232607 10.410 11.161 19.756 -0.1589 -0.9760 0.5934 25995TIP3 H132608 10.367 11.174 19.840 2.3525 -0.3693 1.8612 25995TIP3 H232609 10.458 11.078 19.765 -1.4149 -1.9426 -0.9858 25996TIP3 OH232610 3.859 2.644 1.017 -0.1928 0.2373 -0.5551 25996TIP3 H132611 3.843 2.670 1.108 -0.8674 -0.8048 -0.3596 25996TIP3 H232612 3.775 2.654 0.973 -0.0941 -0.1411 -0.8417 25997TIP3 OH232613 2.364 10.685 18.218 0.4771 0.7213 0.0477 25997TIP3 H132614 2.307 10.621 18.260 0.2455 1.1856 0.4563 25997TIP3 H232615 2.449 10.674 18.260 1.4450 -1.7311 -2.3077 25998TIP3 OH232616 9.291 8.578 0.075 -0.0725 -0.2491 0.4587 25998TIP3 H132617 9.379 8.542 0.065 -0.3943 -0.7059 -0.9678 25998TIP3 H232618 9.239 8.507 0.112 0.1544 0.0475 1.3818 25999TIP3 OH232619 1.302 11.459 21.176 -0.2274 0.3213 -0.0811 25999TIP3 H132620 1.322 11.529 21.114 -1.4168 -0.1996 -1.1222 25999TIP3 H232621 1.378 11.455 21.234 -0.0223 2.2825 -0.1495 26000TIP3 OH232622 10.061 2.802 2.330 0.0107 0.3809 0.2846 26000TIP3 H132623 10.081 2.883 2.284 0.5207 -0.0380 -0.2399 26000TIP3 H232624 10.145 2.758 2.340 -0.2675 -0.1118 0.5212 26001TIP3 OH232625 2.315 2.484 19.446 -0.0894 0.5369 -0.1107 26001TIP3 H132626 2.314 2.408 19.387 -0.9031 0.6513 -0.2546 26001TIP3 H232627 2.374 2.458 19.516 0.2545 0.0775 -0.5568 26002TIP3 OH232628 1.032 10.669 21.470 -0.4060 0.1161 -0.5143 26002TIP3 H132629 1.006 10.731 21.538 0.5698 1.1468 -1.0398 26002TIP3 H232630 1.111 10.708 21.432 0.2954 -1.5259 -0.7879 26003TIP3 OH232631 9.757 7.029 0.356 -0.0624 0.4141 -0.0164 26003TIP3 H132632 9.850 7.030 0.334 0.7653 1.9956 3.0108 26003TIP3 H232633 9.716 7.085 0.290 1.0135 -0.5288 -1.5640 26004TIP3 OH232634 8.665 5.444 0.334 -0.3757 0.6457 -0.1480 26004TIP3 H132635 8.645 5.417 0.424 -1.4627 1.4816 -0.1233 26004TIP3 H232636 8.594 5.504 0.311 0.2945 1.0071 -1.3100 26005TIP3 OH232637 10.001 8.445 0.069 -0.1139 -0.0703 -0.9549 26005TIP3 H132638 9.949 8.379 0.023 0.0484 -0.1149 -1.0723 26005TIP3 H232639 10.082 8.452 0.019 0.1145 -0.2036 -0.6114 26006TIP3 OH232640 4.043 4.758 20.045 0.4349 -0.1171 0.2470 26006TIP3 H132641 4.125 4.745 20.093 -0.0370 -2.2257 0.5493 26006TIP3 H232642 4.062 4.831 19.986 2.3139 -0.1255 0.7771 26007TIP3 OH232643 2.362 5.293 19.600 -0.9335 0.2684 0.0057 26007TIP3 H132644 2.453 5.264 19.614 -1.0313 0.4279 1.0236 26007TIP3 H232645 2.346 5.356 19.670 -1.1374 1.8892 -1.4380 26008TIP3 OH232646 10.125 1.524 3.432 -0.3383 -0.2039 -0.1796 26008TIP3 H132647 10.047 1.577 3.414 -0.3214 -0.8808 -2.5852 26008TIP3 H232648 10.094 1.453 3.488 -1.4959 -0.4902 -1.1453 26009TIP3 OH232649 8.042 3.339 20.234 0.0747 -0.2854 0.8589 26009TIP3 H132650 8.063 3.432 20.231 0.6045 -0.4242 -0.0362 26009TIP3 H232651 8.068 3.305 20.148 -0.7166 -1.1325 0.9286 26010TIP3 OH232652 9.955 10.262 19.654 0.5922 0.1699 0.1591 26010TIP3 H132653 9.997 10.247 19.738 0.5232 0.2618 0.2109 26010TIP3 H232654 9.866 10.229 19.665 0.6864 -0.1280 0.0122 26011TIP3 OH232655 5.086 0.589 0.452 -0.2009 -0.2880 0.8222 26011TIP3 H132656 4.996 0.605 0.480 -0.3305 1.2848 -0.3708 26011TIP3 H232657 5.131 0.672 0.467 0.5810 -0.4829 -0.3097 26012TIP3 OH232658 7.902 5.345 21.556 0.4655 -0.0433 0.2847 26012TIP3 H132659 7.894 5.440 21.554 -1.7121 -0.1333 1.4162 26012TIP3 H232660 7.907 5.320 21.464 0.8467 1.1503 -0.0375 26013TIP3 OH232661 8.559 7.565 2.101 -0.5984 0.7611 0.0872 26013TIP3 H132662 8.634 7.568 2.160 -0.2261 -1.4683 -0.1707 26013TIP3 H232663 8.506 7.640 2.126 0.9038 1.4432 1.3960 26014TIP3 OH232664 7.770 0.981 3.138 0.0690 0.2503 -0.4091 26014TIP3 H132665 7.783 0.937 3.222 0.8906 -0.3828 -0.8492 26014TIP3 H232666 7.759 1.074 3.161 -0.6891 -0.0369 0.4582 26015TIP3 OH232667 7.423 3.108 0.076 -0.6095 0.2303 1.0916 26015TIP3 H132668 7.406 3.191 0.032 1.8091 -1.0262 -2.6682 26015TIP3 H232669 7.519 3.101 0.077 -0.7415 -2.5808 1.0942 26016TIP3 OH232670 1.168 8.579 1.940 -0.5777 -0.1836 0.7232 26016TIP3 H132671 1.226 8.503 1.948 -0.7343 -0.3720 0.0720 26016TIP3 H232672 1.226 8.654 1.957 0.2097 -0.2651 -1.3731 26017TIP3 OH232673 0.899 2.403 21.643 0.2678 -0.1672 -0.1611 26017TIP3 H132674 0.872 2.494 21.653 -0.3302 -0.3956 0.4361 26017TIP3 H232675 0.980 2.407 21.592 -1.1943 0.5139 -2.6079 26018TIP3 OH232676 2.873 0.787 2.948 0.8667 -0.1885 -0.1772 26018TIP3 H132677 2.893 0.742 2.866 0.0450 -2.8556 0.9742 26018TIP3 H232678 2.777 0.790 2.951 0.8215 -1.5195 1.3034 26019TIP3 OH232679 3.148 7.936 3.049 0.1352 -0.4700 -0.3003 26019TIP3 H132680 3.055 7.942 3.027 0.5059 3.6506 -1.5670 26019TIP3 H232681 3.191 7.911 2.968 0.3388 0.6059 -0.5360 26020TIP3 OH232682 3.996 4.571 0.924 0.2826 -0.2013 -1.0128 26020TIP3 H132683 4.036 4.652 0.892 -1.1732 0.7947 -0.4581 26020TIP3 H232684 3.991 4.583 1.019 1.4384 -1.6259 -0.7480 26021TIP3 OH232685 4.584 2.157 19.136 0.1359 -0.0866 -0.1082 26021TIP3 H132686 4.664 2.206 19.116 -0.7610 0.4813 -2.7183 26021TIP3 H232687 4.615 2.068 19.153 1.2776 -0.3346 -2.9205 26022TIP3 OH232688 10.570 2.754 22.115 0.0604 -0.6398 0.4516 26022TIP3 H132689 10.624 2.690 22.161 -1.8471 -2.6215 0.0876 26022TIP3 H232690 10.524 2.801 22.185 0.5478 -0.5063 0.6866 26023TIP3 OH232691 11.202 1.210 21.377 0.1616 0.3816 0.6258 26023TIP3 H132692 11.285 1.197 21.422 -0.0625 -1.8717 0.5408 26023TIP3 H232693 11.139 1.231 21.447 0.6272 1.2091 0.7991 26024TIP3 OH232694 1.794 9.182 22.276 0.1035 -0.5969 0.3333 26024TIP3 H132695 1.718 9.153 22.326 -0.6183 2.7702 1.4445 26024TIP3 H232696 1.766 9.174 22.184 -2.1244 1.5087 0.7173 26025TIP3 OH232697 4.365 9.984 19.687 0.1482 -0.3792 0.5430 26025TIP3 H132698 4.286 10.037 19.691 -0.0544 -0.6104 -0.2021 26025TIP3 H232699 4.344 9.914 19.625 1.3374 0.2308 -0.5916 26026TIP3 OH232700 2.709 3.735 20.567 -0.2775 -0.1963 -0.6546 26026TIP3 H132701 2.803 3.742 20.547 -0.4498 -1.5481 -2.2367 26026TIP3 H232702 2.691 3.808 20.625 1.5224 0.7911 -1.2480 26027TIP3 OH232703 0.951 3.441 2.183 -0.3855 -0.1453 0.0916 26027TIP3 H132704 1.046 3.452 2.173 -0.5266 0.9578 -0.0931 26027TIP3 H232705 0.924 3.512 2.241 -0.9728 -1.0072 0.9042 26028TIP3 OH232706 8.578 4.440 20.002 -0.1939 -0.3006 0.0980 26028TIP3 H132707 8.578 4.398 20.088 -0.2217 1.5214 1.0331 26028TIP3 H232708 8.562 4.533 20.020 0.1164 0.1845 -1.8503 26029TIP3 OH232709 10.754 10.493 0.992 -0.5746 1.0068 0.9688 26029TIP3 H132710 10.780 10.449 0.911 1.2863 0.9488 1.5578 26029TIP3 H232711 10.699 10.428 1.037 -0.3136 0.4202 0.4659 26030TIP3 OH232712 3.836 10.981 3.190 -0.2602 0.2810 0.5294 26030TIP3 H132713 3.906 11.029 3.234 0.4899 -0.2919 0.0077 26030TIP3 H232714 3.844 11.007 3.098 -0.3074 -0.2751 0.3622 26031TIP3 OH232715 10.592 2.910 3.725 -0.5401 -0.1772 -0.1490 26031TIP3 H132716 10.606 2.857 3.804 -1.9909 0.2026 0.4047 26031TIP3 H232717 10.556 2.849 3.661 0.7608 -0.5147 -0.5825 26032TIP3 OH232718 2.740 6.004 0.391 -0.5737 -0.9003 -0.3899 26032TIP3 H132719 2.773 6.083 0.435 -0.2478 -1.4081 0.2922 26032TIP3 H232720 2.706 5.950 0.462 -0.9341 -1.3157 -0.8720 26033TIP3 OH232721 3.638 8.897 19.672 0.0117 -0.2995 -0.1679 26033TIP3 H132722 3.570 8.938 19.727 -0.8735 -1.0626 -0.6572 26033TIP3 H232723 3.673 8.827 19.727 -2.4529 -2.5744 -1.2498 26034TIP3 OH232724 8.628 9.106 2.284 0.1051 -0.2868 0.3774 26034TIP3 H132725 8.646 9.018 2.251 -0.6028 0.2090 -1.4385 26034TIP3 H232726 8.540 9.126 2.251 -0.4263 0.5015 2.1302 26035TIP3 OH232727 3.384 10.119 0.825 0.1328 -0.0306 -0.3714 26035TIP3 H132728 3.430 10.126 0.908 1.1685 -1.1479 -0.8241 26035TIP3 H232729 3.309 10.177 0.835 1.4039 1.5451 0.5342 26036TIP3 OH232730 9.812 9.960 3.173 0.0182 -0.2971 -0.0332 26036TIP3 H132731 9.811 9.872 3.136 0.6090 -0.6018 0.6503 26036TIP3 H232732 9.721 9.990 3.169 -0.1491 -0.8522 -0.4604 26037TIP3 OH232733 0.564 1.848 2.651 0.7370 -0.5252 -0.6481 26037TIP3 H132734 0.579 1.766 2.604 0.9548 -2.2236 2.1699 26037TIP3 H232735 0.487 1.831 2.704 0.2963 1.4250 -0.6115 26038TIP3 OH232736 2.557 10.533 22.115 -0.2146 0.4093 -0.1836 26038TIP3 H132737 2.467 10.563 22.129 -0.4896 -1.0676 1.7751 26038TIP3 H232738 2.548 10.442 22.086 0.5628 -0.4383 1.9547 26039TIP3 OH232739 6.444 6.720 20.058 0.1339 -0.1519 -0.5247 26039TIP3 H132740 6.430 6.780 19.985 -0.8395 2.7368 1.8483 26039TIP3 H232741 6.366 6.729 20.112 0.0539 -3.4788 0.1525 26040TIP3 OH232742 8.804 5.866 1.600 0.3820 -0.4649 -0.2121 26040TIP3 H132743 8.793 5.780 1.640 -0.6953 -0.3253 -0.1877 26040TIP3 H232744 8.829 5.923 1.673 0.2919 -0.5890 -0.0833 26041TIP3 OH232745 8.831 1.244 3.026 0.6280 0.6384 0.3704 26041TIP3 H132746 8.802 1.206 3.109 1.7369 0.2287 0.5909 26041TIP3 H232747 8.799 1.184 2.959 2.4033 -0.8065 0.7143 26042TIP3 OH232748 10.716 10.815 20.037 -0.0729 0.3946 -0.3235 26042TIP3 H132749 10.684 10.734 19.999 -0.1307 0.5379 -0.5857 26042TIP3 H232750 10.737 10.793 20.127 0.4655 -0.0541 -0.5498 26043TIP3 OH232751 1.190 6.001 0.046 -0.1735 0.3241 0.1648 26043TIP3 H132752 1.129 6.050 0.100 0.3288 1.7686 -0.5348 26043TIP3 H232753 1.170 5.909 0.064 -0.8561 0.7735 1.8214 26044TIP3 OH232754 2.727 7.060 21.402 -0.1478 -0.1374 -0.6141 26044TIP3 H132755 2.674 7.127 21.358 -1.2268 -0.9983 -0.6541 26044TIP3 H232756 2.666 7.016 21.461 -0.1596 -2.8222 -2.4475 26045TIP3 OH232757 5.853 11.588 0.612 0.6334 -0.1671 0.4335 26045TIP3 H132758 5.786 11.613 0.549 1.2479 1.0728 0.2399 26045TIP3 H232759 5.886 11.504 0.580 0.7705 0.3226 -0.7802 26046TIP3 OH232760 2.273 10.808 1.821 0.0408 -0.3773 0.0115 26046TIP3 H132761 2.202 10.759 1.780 0.9682 -0.0503 -2.0927 26046TIP3 H232762 2.282 10.887 1.768 -0.3965 1.4193 2.4053 26047TIP3 OH232763 0.184 8.404 2.429 0.0236 -0.4731 0.5079 26047TIP3 H132764 0.262 8.460 2.429 0.6226 -1.2795 1.6518 26047TIP3 H232765 0.186 8.359 2.513 -2.0419 -0.0431 0.8488 26048TIP3 OH232766 10.367 9.732 19.078 -0.0516 -0.3706 -0.1158 26048TIP3 H132767 10.417 9.769 19.005 3.6526 -2.5661 1.0138 26048TIP3 H232768 10.358 9.639 19.056 -2.9088 -0.2743 0.2599 26049TIP3 OH232769 0.864 5.574 19.571 0.7363 -0.1615 -0.7714 26049TIP3 H132770 0.853 5.553 19.478 2.3623 2.4651 -1.6626 26049TIP3 H232771 0.934 5.639 19.573 -1.0348 1.9052 2.0234 26050TIP3 OH232772 2.753 3.978 2.015 -0.3649 0.3065 -0.1609 26050TIP3 H132773 2.721 3.939 2.096 3.9546 -0.1195 1.5993 26050TIP3 H232774 2.738 4.072 2.027 0.2686 0.2595 1.2050 26051TIP3 OH232775 6.772 4.619 20.914 0.0890 -0.1355 -0.2212 26051TIP3 H132776 6.807 4.541 20.871 -1.1860 -0.8807 0.0224 26051TIP3 H232777 6.775 4.687 20.847 0.1814 -0.6881 -0.7932 26052TIP3 OH232778 0.248 1.664 1.805 0.8750 -0.2486 0.0004 26052TIP3 H132779 0.320 1.727 1.815 1.1828 -0.1998 -2.0692 26052TIP3 H232780 0.189 1.706 1.743 0.5313 -1.5414 -0.5562 26053TIP3 OH232781 7.590 6.990 20.252 -0.1481 -0.5206 0.0292 26053TIP3 H132782 7.654 7.031 20.310 -0.0760 0.3683 -0.6550 26053TIP3 H232783 7.571 6.906 20.293 0.1143 -0.0360 1.1860 26054TIP3 OH232784 2.379 10.196 22.143 0.1743 -0.2716 0.6542 26054TIP3 H132785 2.318 10.239 22.082 0.7167 -0.9064 -0.3718 26054TIP3 H232786 2.465 10.216 22.106 0.5650 0.0834 1.7358 26055TIP3 OH232787 1.972 5.562 22.074 0.1787 -0.0949 0.5695 26055TIP3 H132788 2.056 5.578 22.031 -0.1833 -2.0694 -1.0597 26055TIP3 H232789 1.971 5.621 22.148 2.1277 1.4419 -0.5282 26056TIP3 OH232790 6.605 0.154 21.665 -0.3770 -0.3350 -0.0321 26056TIP3 H132791 6.535 0.119 21.610 -1.4050 -1.7701 2.0676 26056TIP3 H232792 6.560 0.201 21.735 0.7433 -1.0966 1.2518 26057TIP3 OH232793 10.510 1.177 18.496 0.2197 -0.2800 -0.2743 26057TIP3 H132794 10.455 1.191 18.418 2.2519 0.0584 -1.7244 26057TIP3 H232795 10.499 1.084 18.516 -1.0345 -0.1732 -0.3843 26058TIP3 OH232796 11.533 10.372 1.453 0.3570 -0.6177 -0.0646 26058TIP3 H132797 11.609 10.430 1.449 1.6960 -2.2473 0.4300 26058TIP3 H232798 11.471 10.417 1.511 1.9065 -0.2866 1.3867 26059TIP3 OH232799 10.589 6.405 19.276 0.1441 0.2947 0.3912 26059TIP3 H132800 10.588 6.335 19.342 1.2225 0.4912 0.6250 26059TIP3 H232801 10.624 6.363 19.197 -0.8989 0.1278 0.0007 26060TIP3 OH232802 9.356 8.240 2.984 0.3258 -0.0373 0.0854 26060TIP3 H132803 9.391 8.155 2.956 0.6737 -0.0413 0.5212 26060TIP3 H232804 9.261 8.227 2.986 0.3713 -0.3876 0.0458 26061TIP3 OH232805 0.025 0.194 19.551 0.3389 -0.1716 -0.6999 26061TIP3 H132806 -0.062 0.200 19.591 0.9051 -0.1205 0.5438 26061TIP3 H232807 0.082 0.243 19.609 1.5069 -1.6057 -0.5788 26062TIP3 OH232808 4.254 3.090 19.618 -0.2757 -0.5512 -0.4120 26062TIP3 H132809 4.195 3.164 19.601 -0.1325 -0.4300 -0.3811 26062TIP3 H232810 4.254 3.081 19.713 1.9935 1.2985 -0.1499 26063TIP3 OH232811 1.099 0.309 18.587 0.1352 0.0320 0.0638 26063TIP3 H132812 1.012 0.273 18.601 0.1996 -0.6222 -1.1265 26063TIP3 H232813 1.156 0.233 18.582 0.4729 0.3423 -1.0970 26064TIP3 OH232814 10.338 0.435 20.696 -0.4387 -0.0107 0.2509 26064TIP3 H132815 10.392 0.388 20.759 -1.1857 -0.4697 0.5600 26064TIP3 H232816 10.401 0.475 20.636 0.2426 -0.5906 0.5593 26065TIP3 OH232817 10.499 7.178 1.719 0.2076 -0.4570 0.0524 26065TIP3 H132818 10.565 7.192 1.652 -1.6140 -1.0169 -1.9793 26065TIP3 H232819 10.515 7.089 1.750 -0.0136 -0.8644 -0.9669 26066TIP3 OH232820 3.279 3.629 1.339 0.3330 0.0029 0.3897 26066TIP3 H132821 3.239 3.714 1.321 2.5803 0.8229 -1.1356 26066TIP3 H232822 3.205 3.569 1.346 -1.3403 2.0461 1.6085 26067TIP3 OH232823 1.016 11.283 4.089 0.2418 -0.4331 0.4793 26067TIP3 H132824 0.973 11.368 4.074 0.7460 -0.1182 0.7994 26067TIP3 H232825 1.104 11.293 4.054 0.2366 -0.8994 0.3225 26068TIP3 OH232826 6.627 2.109 20.073 -0.2628 -0.2180 -0.0897 26068TIP3 H132827 6.602 2.122 19.982 0.1895 2.7791 0.1169 26068TIP3 H232828 6.723 2.110 20.072 -0.2415 -0.7764 0.3819 26069TIP3 OH232829 4.668 3.025 0.537 -0.0058 -0.6899 0.4053 26069TIP3 H132830 4.620 3.087 0.593 0.0541 1.9405 -2.2110 26069TIP3 H232831 4.600 2.983 0.484 0.2106 -0.0767 -0.3792 26070TIP3 OH232832 3.351 0.512 19.643 -0.1752 -0.6005 -0.1401 26070TIP3 H132833 3.307 0.582 19.691 -2.3953 0.2398 -3.0721 26070TIP3 H232834 3.318 0.431 19.683 -0.7738 0.0503 0.7217 26071TIP3 OH232835 4.502 11.304 2.397 0.2625 0.2316 -0.4499 26071TIP3 H132836 4.492 11.213 2.368 1.0169 0.5496 -1.8057 26071TIP3 H232837 4.559 11.298 2.474 -0.1510 -0.4882 -0.1893 26072TIP3 OH232838 8.786 0.898 2.180 0.4341 0.2942 -0.2583 26072TIP3 H132839 8.820 0.824 2.230 -0.1254 -0.9991 -1.6900 26072TIP3 H232840 8.806 0.975 2.233 0.1212 -0.9605 1.7744 26073TIP3 OH232841 10.964 5.030 3.093 0.0161 0.1720 -0.0254 26073TIP3 H132842 11.051 5.021 3.131 0.3838 0.5146 -0.7792 26073TIP3 H232843 10.978 5.022 2.999 -0.8203 -0.1526 -0.1321 26074TIP3 OH232844 10.805 3.551 2.689 0.2025 -0.3763 -0.1703 26074TIP3 H132845 10.894 3.567 2.658 0.1285 -0.7887 -0.6014 26074TIP3 H232846 10.813 3.478 2.750 0.0953 -0.6998 -0.5441 26075TIP3 OH232847 6.971 9.114 2.584 0.3627 0.7765 -0.1282 26075TIP3 H132848 6.925 9.192 2.554 0.7981 1.7884 1.6869 26075TIP3 H232849 6.909 9.042 2.568 -1.0510 1.8280 0.4322 26076TIP3 OH232850 1.390 1.803 0.068 0.1425 -0.1814 0.0063 26076TIP3 H132851 1.404 1.846 0.153 0.0239 -1.3749 0.6626 26076TIP3 H232852 1.326 1.859 0.023 0.0204 0.3507 0.8064 26077TIP3 OH232853 7.334 5.724 0.620 0.2870 -0.1524 -0.6274 26077TIP3 H132854 7.364 5.809 0.651 2.1037 -0.4410 -1.4782 26077TIP3 H232855 7.298 5.742 0.533 1.1816 -0.3167 -1.0412 26078TIP3 OH232856 8.393 2.416 2.050 0.3906 -0.3235 -0.3427 26078TIP3 H132857 8.380 2.443 1.959 1.6374 -2.1135 -1.1051 26078TIP3 H232858 8.465 2.354 2.046 0.0887 -0.8658 1.8120 26079TIP3 OH232859 8.240 8.117 22.344 -0.1998 -0.2759 0.0099 26079TIP3 H132860 8.317 8.166 22.370 -0.2618 0.6733 -1.4537 26079TIP3 H232861 8.274 8.047 22.288 -0.3899 0.2955 -0.8432 26080TIP3 OH232862 6.563 6.734 2.929 0.1532 -0.0162 0.2621 26080TIP3 H132863 6.626 6.806 2.936 -0.3611 0.3762 0.9698 26080TIP3 H232864 6.593 6.683 2.854 0.6215 0.8394 -0.1446 26081TIP3 OH232865 9.200 8.439 21.592 -0.6209 -0.3544 0.5184 26081TIP3 H132866 9.288 8.416 21.623 -0.6088 -0.1000 0.6781 26081TIP3 H232867 9.207 8.532 21.570 -0.0542 -0.9400 -2.2128 26082TIP3 OH232868 5.824 11.592 0.889 0.0375 -0.0470 -0.5975 26082TIP3 H132869 5.815 11.584 0.794 0.0260 1.1948 -0.7207 26082TIP3 H232870 5.880 11.519 0.914 1.8323 0.7939 -1.8661 26083TIP3 OH232871 4.102 6.494 2.493 0.3836 -0.0023 -0.1384 26083TIP3 H132872 4.128 6.411 2.454 -0.0509 -0.6967 1.0121 26083TIP3 H232873 4.145 6.560 2.439 1.0898 -0.9831 -0.8107 26084TIP3 OH232874 0.307 10.111 0.503 -0.2889 -0.3976 0.1920 26084TIP3 H132875 0.375 10.115 0.571 0.5698 -0.0563 -0.6655 26084TIP3 H232876 0.355 10.093 0.422 -1.1793 0.3266 -0.5128 26085TIP3 OH232877 8.488 2.038 2.620 -0.4792 -0.0118 -0.0479 26085TIP3 H132878 8.474 2.124 2.581 0.7084 -0.5197 -1.7161 26085TIP3 H232879 8.583 2.025 2.618 -0.2982 -0.0011 3.3440 26086TIP3 OH232880 9.175 1.829 20.154 -0.0838 0.3002 -0.1758 26086TIP3 H132881 9.173 1.917 20.115 -1.0748 0.2744 -0.2057 26086TIP3 H232882 9.261 1.795 20.131 1.3464 2.2054 1.9601 26087TIP3 OH232883 3.056 3.023 0.429 -0.1404 -0.1434 -0.5990 26087TIP3 H132884 3.043 2.972 0.349 0.8444 -1.0182 -0.2348 26087TIP3 H232885 3.066 3.113 0.399 -0.7738 -0.3207 -1.3658 26088TIP3 OH232886 2.698 9.074 2.594 0.2223 0.0056 0.5087 26088TIP3 H132887 2.660 9.162 2.590 1.0772 0.4327 1.2230 26088TIP3 H232888 2.623 9.016 2.606 -0.3654 0.6194 -0.0973 26089TIP3 OH232889 4.412 6.066 19.694 -0.6130 -0.2419 0.5251 26089TIP3 H132890 4.336 6.112 19.729 -0.9100 -0.9252 0.7918 26089TIP3 H232891 4.396 5.973 19.714 -0.7271 -0.6524 -1.2882 26090TIP3 OH232892 2.690 10.677 2.028 -0.1858 0.3716 -0.0639 26090TIP3 H132893 2.681 10.758 1.977 -0.5579 -0.1299 -0.8063 26090TIP3 H232894 2.723 10.706 2.113 -0.1712 1.2895 -0.3732 26091TIP3 OH232895 6.220 0.788 21.955 0.0045 0.1507 0.7232 26091TIP3 H132896 6.288 0.760 22.016 -0.1088 0.6077 1.0577 26091TIP3 H232897 6.139 0.789 22.007 -0.4848 -1.4452 0.0814 26092TIP3 OH232898 9.670 6.084 0.599 0.2261 -0.6910 0.1229 26092TIP3 H132899 9.758 6.061 0.629 -0.7343 -2.6243 1.7206 26092TIP3 H232900 9.665 6.179 0.609 2.2899 -0.4634 -0.5536 26093TIP3 OH232901 4.183 4.564 1.348 -0.0153 -0.5324 0.0600 26093TIP3 H132902 4.209 4.497 1.285 0.0094 -0.4111 -0.0610 26093TIP3 H232903 4.089 4.551 1.360 -0.0892 -0.3235 -0.2829 26094TIP3 OH232904 3.659 2.013 2.727 -0.0199 -0.4092 -0.1251 26094TIP3 H132905 3.637 1.920 2.717 -1.4113 -0.0778 -0.3286 26094TIP3 H232906 3.647 2.050 2.639 0.9210 -0.1052 -0.1339 26095TIP3 OH232907 2.244 3.179 3.855 0.5076 0.2274 0.4655 26095TIP3 H132908 2.300 3.126 3.798 -1.3553 -0.1185 -1.1565 26095TIP3 H232909 2.217 3.119 3.925 1.1831 0.0612 0.5916 26096TIP3 OH232910 5.076 10.970 2.633 -0.0967 -0.3731 0.6695 26096TIP3 H132911 5.030 11.042 2.676 0.0718 2.6797 -3.5524 26096TIP3 H232912 5.167 11.001 2.626 0.1949 -1.3985 -0.4041 26097TIP3 OH232913 3.815 3.135 0.697 0.1899 -0.2501 0.3287 26097TIP3 H132914 3.738 3.128 0.641 -1.6546 1.6926 2.3780 26097TIP3 H232915 3.829 3.047 0.730 0.3885 -1.1154 -1.9050 26098TIP3 OH232916 8.354 5.847 21.683 -0.6954 -0.0903 0.0568 26098TIP3 H132917 8.323 5.887 21.602 0.0891 1.5384 0.5179 26098TIP3 H232918 8.277 5.803 21.719 -1.4530 0.5079 -0.7802 26099TIP3 OH232919 9.988 6.699 19.817 0.3343 0.4388 0.0383 26099TIP3 H132920 9.938 6.752 19.880 0.2213 0.8082 -0.3540 26099TIP3 H232921 9.921 6.648 19.771 0.1339 1.9558 -1.4563 26100TIP3 OH232922 0.408 3.750 20.688 0.1782 -0.2118 0.4929 26100TIP3 H132923 0.387 3.668 20.644 1.3710 0.8516 -2.2892 26100TIP3 H232924 0.502 3.760 20.678 0.1249 1.2921 1.1425 26101TIP3 OH232925 6.970 9.572 22.205 -0.2835 -0.0475 -0.0870 26101TIP3 H132926 6.988 9.519 22.127 -0.1607 -0.4014 0.1765 26101TIP3 H232927 6.879 9.601 22.194 0.6700 2.5752 -1.9060 26102TIP3 OH232928 11.073 1.577 1.613 0.7389 0.1821 0.2598 26102TIP3 H132929 11.080 1.595 1.706 3.0534 1.4753 -0.0902 26102TIP3 H232930 11.086 1.662 1.571 -0.2841 -0.3699 -1.2514 26103TIP3 OH232931 1.982 3.239 20.558 -0.1207 0.0555 -0.2085 26103TIP3 H132932 1.998 3.304 20.627 -0.3403 2.1349 -2.0126 26103TIP3 H232933 2.067 3.196 20.545 0.1981 0.4304 0.5645 26104TIP3 OH232934 7.915 10.724 3.313 -0.0155 -0.1195 0.2797 26104TIP3 H132935 7.976 10.731 3.386 1.3184 -4.3496 -0.1226 26104TIP3 H232936 7.836 10.685 3.350 -0.4792 0.4651 -0.0708 26105TIP3 OH232937 1.184 6.904 1.655 0.6479 -0.3359 -0.1874 26105TIP3 H132938 1.093 6.929 1.675 1.4685 0.5542 3.0378 26105TIP3 H232939 1.178 6.812 1.632 -1.1304 -0.1718 -0.5737 26106TIP3 OH232940 5.214 5.616 19.723 -0.1398 -0.4553 -0.6115 26106TIP3 H132941 5.257 5.544 19.677 0.4401 -0.5051 -0.0050 26106TIP3 H232942 5.122 5.592 19.725 -0.2379 -0.3020 -2.0266 26107TIP3 OH232943 6.299 7.814 1.284 -0.3094 -0.1900 -0.0110 26107TIP3 H132944 6.347 7.765 1.217 -0.9793 1.1146 -1.5230 26107TIP3 H232945 6.356 7.888 1.305 0.6987 -1.5334 2.2548 26108TIP3 OH232946 1.085 4.555 0.804 0.4576 -0.8378 -0.1149 26108TIP3 H132947 1.150 4.622 0.782 -0.9965 0.5005 -0.5587 26108TIP3 H232948 1.133 4.491 0.857 1.9251 0.5407 0.3027 26109TIP3 OH232949 10.117 9.048 0.919 0.2054 -0.3414 0.4068 26109TIP3 H132950 10.185 9.018 0.980 -0.7563 0.3639 1.9045 26109TIP3 H232951 10.047 9.080 0.976 -1.9399 -2.1505 -1.0101 26110TIP3 OH232952 5.427 2.060 20.329 -0.4267 -0.2796 0.2259 26110TIP3 H132953 5.371 1.996 20.285 0.4320 -2.5366 2.1846 26110TIP3 H232954 5.510 2.058 20.280 -0.2724 -1.0142 0.5000 26111TIP3 OH232955 0.528 10.021 19.465 0.7024 -0.3752 0.7247 26111TIP3 H132956 0.540 10.085 19.535 1.4162 -1.9830 2.1467 26111TIP3 H232957 0.443 9.980 19.484 -0.6437 1.2961 -1.2221 26112TIP3 OH232958 4.886 6.790 21.427 0.0467 -0.1931 -0.3172 26112TIP3 H132959 4.918 6.702 21.446 2.7352 0.7612 0.1800 26112TIP3 H232960 4.965 6.839 21.403 -1.2290 2.2278 0.0559 26113TIP3 OH232961 0.921 9.411 0.471 0.2471 0.3884 -0.7219 26113TIP3 H132962 1.002 9.448 0.437 -0.4247 1.4287 -1.2448 26113TIP3 H232963 0.898 9.468 0.545 0.6464 -0.6652 0.2464 26114TIP3 OH232964 3.483 4.803 0.576 0.1529 0.2270 -0.0482 26114TIP3 H132965 3.522 4.716 0.586 -0.7675 -0.2196 -0.2099 26114TIP3 H232966 3.398 4.796 0.621 0.1837 1.1255 0.1692 26115TIP3 OH232967 11.072 7.517 22.443 -0.1961 0.7521 0.5233 26115TIP3 H132968 11.056 7.609 22.466 -2.1237 0.2079 1.6370 26115TIP3 H232969 11.045 7.468 22.520 2.1779 -0.7243 0.5078 26116TIP3 OH232970 6.581 1.488 22.362 0.3551 0.1998 -0.3300 26116TIP3 H132971 6.654 1.541 22.331 0.7965 -1.4316 -2.3538 26116TIP3 H232972 6.564 1.427 22.290 -0.9185 -1.5699 1.3571 26117TIP3 OH232973 3.249 3.724 3.431 -0.3110 -0.3424 -0.2688 26117TIP3 H132974 3.229 3.798 3.373 -2.0082 -0.8040 -0.3366 26117TIP3 H232975 3.200 3.742 3.511 0.7137 -0.5253 0.4266 26118TIP3 OH232976 9.248 4.285 21.210 0.0983 -0.5437 -0.3636 26118TIP3 H132977 9.328 4.316 21.251 0.8261 -1.6865 -0.8934 26118TIP3 H232978 9.277 4.238 21.132 -1.0442 -1.5524 -0.2037 26119TIP3 OH232979 3.462 10.813 18.951 -0.2640 -0.2701 0.0638 26119TIP3 H132980 3.524 10.750 18.915 1.0408 -0.3504 2.2945 26119TIP3 H232981 3.507 10.851 19.026 -0.9276 3.4206 -1.1888 26120TIP3 OH232982 0.159 7.125 19.513 0.6011 0.2192 -0.1204 26120TIP3 H132983 0.143 7.079 19.430 -0.6872 0.2618 0.0881 26120TIP3 H232984 0.240 7.085 19.547 1.2009 0.2727 -1.4345 26121TIP3 OH232985 8.137 0.724 20.075 -0.3133 -0.5086 0.1439 26121TIP3 H132986 8.067 0.784 20.050 -0.0288 -0.1350 0.2443 26121TIP3 H232987 8.147 0.736 20.169 0.9100 0.5498 -0.1017 26122TIP3 OH232988 11.508 2.095 -0.001 -0.3134 -0.6338 -1.2394 26122TIP3 H132989 11.412 2.098 -0.008 -0.5237 -0.1277 1.0295 26122TIP3 H232990 11.525 2.011 0.043 -0.0343 0.6604 1.3088 26123TIP3 OH232991 8.965 3.563 19.475 0.3761 -0.1684 0.0177 26123TIP3 H132992 8.981 3.647 19.431 1.8947 -0.7150 -0.5195 26123TIP3 H232993 8.871 3.548 19.465 0.2439 1.0212 -0.6783 26124TIP3 OH232994 6.501 10.368 22.317 -0.6102 0.3799 -0.2610 26124TIP3 H132995 6.579 10.313 22.328 -1.2350 -0.2211 1.5019 26124TIP3 H232996 6.457 10.333 22.240 -0.5699 -1.1018 0.3610 26125TIP3 OH232997 10.465 1.332 1.237 0.4606 -0.3693 0.4704 26125TIP3 H132998 10.453 1.391 1.311 -2.2978 -1.9415 1.3974 26125TIP3 H232999 10.479 1.246 1.277 -1.5587 -1.3336 -0.7611 26126TIP3 OH233000 1.032 7.159 2.326 0.3833 0.1156 0.2951 26126TIP3 H133001 0.994 7.194 2.407 -0.4046 2.4436 -0.9780 26126TIP3 H233002 1.127 7.161 2.341 0.2368 -2.3629 2.1953 26127TIP3 OH233003 4.996 3.959 4.151 0.1609 -0.1375 0.0798 26127TIP3 H133004 4.931 4.021 4.116 -0.2585 -0.0374 1.0104 26127TIP3 H233005 5.076 4.011 4.161 -0.5419 0.6372 2.0990 26128TIP3 OH233006 3.378 9.397 2.777 0.6533 -0.3978 -0.2881 26128TIP3 H133007 3.300 9.451 2.763 0.5963 -0.3082 0.3587 26128TIP3 H233008 3.441 9.456 2.819 0.7253 -0.7249 0.0730 26129TIP3 OH233009 4.782 0.726 1.281 -0.2825 0.8991 -0.1519 26129TIP3 H133010 4.719 0.696 1.215 -0.7289 2.4133 -0.4548 26129TIP3 H233011 4.860 0.748 1.230 0.4446 -0.7113 0.1929 26130TIP3 OH233012 7.080 6.789 2.313 0.5672 0.3836 -0.1701 26130TIP3 H133013 7.171 6.788 2.285 0.1363 0.6619 -1.6588 26130TIP3 H233014 7.078 6.846 2.390 1.5858 0.6301 -0.3249 26131TIP3 OH233015 7.965 8.812 19.644 0.2223 0.0155 -0.0760 26131TIP3 H133016 7.947 8.758 19.567 2.3757 1.7936 -1.9971 26131TIP3 H233017 7.973 8.750 19.716 -0.1505 -1.9074 -1.6076 26132TIP3 OH233018 11.029 0.800 3.705 -0.0292 -0.4942 0.5710 26132TIP3 H133019 11.052 0.864 3.773 -0.0804 -1.1760 1.2427 26132TIP3 H233020 10.962 0.844 3.653 0.1557 0.1177 0.8320 26133TIP3 OH233021 9.492 5.047 2.047 -0.5855 -0.6423 -0.1807 26133TIP3 H133022 9.398 5.035 2.058 -0.5115 -1.0595 0.0213 26133TIP3 H233023 9.530 4.964 2.077 -0.0048 0.2770 1.7612 26134TIP3 OH233024 1.012 3.620 21.500 -0.1399 0.5377 0.9322 26134TIP3 H133025 1.096 3.637 21.459 0.8452 -0.8927 2.2596 26134TIP3 H233026 0.950 3.674 21.451 1.4715 1.3381 -0.3077 26135TIP3 OH233027 3.148 10.991 21.321 -0.2647 0.9056 0.0470 26135TIP3 H133028 3.173 11.003 21.413 -1.9585 -1.0597 0.8453 26135TIP3 H233029 3.082 11.059 21.306 -0.8364 0.5089 0.6749 26136TIP3 OH233030 3.878 7.413 0.893 0.1162 -0.0451 0.4040 26136TIP3 H133031 3.818 7.357 0.843 0.4505 -0.4187 0.4146 26136TIP3 H233032 3.834 7.498 0.896 -0.6790 -0.4583 0.9010 26137TIP3 OH233033 1.515 4.143 2.766 -0.1153 0.3415 -0.8659 26137TIP3 H133034 1.487 4.103 2.848 -0.0093 1.8449 -0.0667 26137TIP3 H233035 1.603 4.109 2.752 0.5893 1.4754 0.6218 26138TIP3 OH233036 10.475 4.033 1.170 0.3850 0.6625 -0.1865 26138TIP3 H133037 10.400 4.024 1.229 0.2946 2.2193 -0.0101 26138TIP3 H233038 10.441 4.007 1.084 0.2028 -0.5339 0.2325 26139TIP3 OH233039 0.198 0.748 2.079 -0.0463 0.0631 -0.0875 26139TIP3 H133040 0.222 0.742 1.986 -1.6986 0.9332 -0.6055 26139TIP3 H233041 0.226 0.664 2.116 1.8278 0.2087 -1.0600 26140TIP3 OH233042 9.435 3.791 22.265 -0.5492 0.5281 -0.1643 26140TIP3 H133043 9.387 3.853 22.319 -0.5515 0.3910 -0.0093 26140TIP3 H233044 9.527 3.809 22.284 -0.5337 0.8292 -0.5059 26141TIP3 OH233045 5.323 11.213 20.141 -0.2634 0.3266 0.2119 26141TIP3 H133046 5.245 11.221 20.086 -1.6758 0.5146 2.1444 26141TIP3 H233047 5.387 11.271 20.100 -0.6856 -0.7597 -2.1094 26142TIP3 OH233048 10.937 3.334 3.349 -0.2802 -0.3434 0.9524 26142TIP3 H133049 10.923 3.267 3.282 -0.4672 1.4861 -0.9214 26142TIP3 H233050 10.849 3.359 3.377 -0.5514 2.2853 -1.7415 26143TIP3 OH233051 7.921 10.370 3.108 0.0598 0.1308 0.4078 26143TIP3 H133052 7.942 10.307 3.039 0.1649 1.5783 -0.9595 26143TIP3 H233053 7.863 10.433 3.065 0.5041 1.3319 1.5222 26144TIP3 OH233054 10.581 2.406 3.079 0.4618 -0.0871 0.0558 26144TIP3 H133055 10.586 2.321 3.123 -0.9968 0.2399 0.9092 26144TIP3 H233056 10.608 2.469 3.146 -1.0545 0.3493 0.2907 26145TIP3 OH233057 2.295 4.714 18.947 0.3321 0.3292 -0.1014 26145TIP3 H133058 2.341 4.656 18.887 -0.5258 -0.5480 0.0737 26145TIP3 H233059 2.209 4.674 18.960 0.3437 0.6954 1.3893 26146TIP3 OH233060 3.217 10.704 21.974 0.0490 -0.0362 -0.2345 26146TIP3 H133061 3.178 10.626 21.934 -0.4003 -0.7074 1.4352 26146TIP3 H233062 3.250 10.674 22.058 -1.1662 1.8094 0.9852 26147TIP3 OH233063 9.644 7.558 19.906 0.5079 -0.2672 0.1664 26147TIP3 H133064 9.692 7.475 19.913 -0.2868 -0.7400 0.1119 26147TIP3 H233065 9.566 7.537 19.855 1.2526 0.9600 -1.5505 26148TIP3 OH233066 9.459 9.479 20.314 -0.1643 -0.1486 -0.3495 26148TIP3 H133067 9.496 9.414 20.254 0.8742 -0.2163 0.3378 26148TIP3 H233068 9.524 9.487 20.384 -1.3233 -0.0469 0.7600 26149TIP3 OH233069 10.007 2.784 2.609 0.4129 -0.7058 -0.4815 26149TIP3 H133070 10.045 2.787 2.521 2.1871 -0.1365 0.2464 26149TIP3 H233071 9.924 2.830 2.602 2.0637 2.4005 -1.1997 26150TIP3 OH233072 10.720 2.177 2.440 -0.1114 0.3563 -0.3963 26150TIP3 H133073 10.799 2.124 2.429 -0.4562 0.3932 -4.8130 26150TIP3 H233074 10.752 2.264 2.462 0.8677 -0.2693 0.7208 26151TIP3 OH233075 10.949 10.061 20.293 -0.8542 0.2970 0.0701 26151TIP3 H133076 10.893 10.074 20.217 -0.7668 1.1489 0.1381 26151TIP3 H233077 10.913 10.120 20.360 1.6218 2.9791 -0.7040 26152TIP3 OH233078 3.586 9.338 0.488 0.4486 -0.6634 0.5166 26152TIP3 H133079 3.671 9.295 0.487 -0.0433 -1.6728 -0.2306 26152TIP3 H233080 3.606 9.431 0.476 1.4296 -0.9123 0.0957 26153TIP3 OH233081 8.189 4.676 22.105 0.1799 0.2142 -0.3805 26153TIP3 H133082 8.231 4.719 22.180 -0.0827 0.1824 -0.2144 26153TIP3 H233083 8.095 4.682 22.123 0.1459 -0.7090 -0.1995 26154TIP3 OH233084 1.332 5.698 1.377 -0.2867 0.7304 -0.0478 26154TIP3 H133085 1.323 5.611 1.338 -1.1567 1.1966 -0.9183 26154TIP3 H233086 1.423 5.701 1.408 -0.6294 -1.0201 1.3354 26155TIP3 OH233087 0.575 9.666 20.524 0.0376 -0.5386 -0.0920 26155TIP3 H133088 0.512 9.723 20.479 1.1134 0.7235 -0.0693 26155TIP3 H233089 0.590 9.710 20.608 2.4640 0.3477 -0.8981 26156TIP3 OH233090 7.371 4.228 22.313 0.0943 -0.5547 0.3607 26156TIP3 H133091 7.310 4.300 22.327 0.9110 0.0655 0.8479 26156TIP3 H233092 7.458 4.269 22.317 0.5389 -1.2522 -1.2007 26157TIP3 OH233093 2.063 2.039 20.826 0.0841 0.3585 0.1243 26157TIP3 H133094 2.074 2.000 20.913 -0.8933 -0.8743 -0.2735 26157TIP3 H233095 2.137 2.006 20.775 0.8394 1.3411 0.5504 26158TIP3 OH233096 0.340 0.722 21.877 0.1736 0.4181 -0.0938 26158TIP3 H133097 0.384 0.785 21.821 -0.1900 1.6982 0.9887 26158TIP3 H233098 0.271 0.684 21.822 -0.1576 1.6185 -0.5411 26159TIP3 OH233099 1.815 5.403 20.585 0.4489 -0.0741 0.2295 26159TIP3 H133100 1.761 5.456 20.644 -1.0479 0.4535 -1.5456 26159TIP3 H233101 1.852 5.466 20.523 0.6624 -0.8013 -0.3929 26160TIP3 OH233102 11.161 0.697 21.465 -0.5069 -0.3633 -0.3729 26160TIP3 H133103 11.244 0.666 21.499 -0.3922 -0.1678 -0.4691 26160TIP3 H233104 11.184 0.752 21.390 -0.6210 0.9552 0.5283 26161TIP3 OH233105 10.268 5.710 3.049 -0.4917 0.0177 0.1392 26161TIP3 H133106 10.353 5.727 3.009 -1.8621 0.5904 -2.8356 26161TIP3 H233107 10.282 5.635 3.107 1.8027 -0.5924 -1.1139 26162TIP3 OH233108 3.667 0.328 19.789 0.0776 -0.3222 -0.2081 26162TIP3 H133109 3.690 0.416 19.760 1.4236 -1.2081 -2.0705 26162TIP3 H233110 3.666 0.333 19.884 2.3091 1.2073 -0.2054 26163TIP3 OH233111 6.793 2.543 22.303 0.5475 0.3757 0.1078 26163TIP3 H133112 6.815 2.632 22.274 -0.1420 0.4390 -0.2388 26163TIP3 H233113 6.863 2.489 22.266 0.3486 0.6257 -0.6601 26164TIP3 OH233114 0.302 1.985 3.187 -0.3672 -0.4041 0.8269 26164TIP3 H133115 0.222 1.994 3.238 -1.1410 0.1257 -0.4306 26164TIP3 H233116 0.314 2.071 3.146 0.0724 -0.8915 -0.0899 26165TIP3 OH233117 11.518 3.271 22.406 0.0587 0.2321 -0.1983 26165TIP3 H133118 11.430 3.308 22.414 -0.6205 -1.6468 1.7756 26165TIP3 H233119 11.518 3.229 22.320 -1.5598 -1.0791 0.3912 26166TIP3 OH233120 1.203 5.927 1.321 -1.1341 0.2242 -0.0694 26166TIP3 H133121 1.234 5.837 1.323 -1.4576 0.1202 1.1530 26166TIP3 H233122 1.190 5.950 1.413 -2.6047 0.9665 -0.4286 26167TIP3 OH233123 0.382 3.502 3.320 0.3678 -0.5787 -0.2649 26167TIP3 H133124 0.425 3.441 3.260 0.7323 -0.0932 -0.4970 26167TIP3 H233125 0.333 3.445 3.380 1.4954 -1.1436 0.1420 26168TIP3 OH233126 1.976 2.482 0.070 0.0176 -0.2827 0.9133 26168TIP3 H133127 2.032 2.455 -0.003 -1.6618 -0.0766 -0.5173 26168TIP3 H233128 2.033 2.536 0.125 0.7611 1.6589 -1.5698 26169TIP3 OH233129 8.824 1.218 19.641 0.1057 -0.2727 0.6971 26169TIP3 H133130 8.784 1.178 19.564 0.4800 0.6039 0.0285 26169TIP3 H233131 8.755 1.272 19.679 -0.7115 -2.2472 2.1708 26170TIP3 OH233132 7.073 6.697 20.735 -0.4686 0.3366 0.1344 26170TIP3 H133133 6.987 6.731 20.710 -0.1108 1.6919 0.6569 26170TIP3 H233134 7.080 6.717 20.828 1.1950 2.1093 -0.2966 26171TIP3 OH233135 10.920 8.315 2.992 0.0329 -0.0811 0.3472 26171TIP3 H133136 10.829 8.287 3.003 0.4979 -2.3523 -1.0189 26171TIP3 H233137 10.961 8.296 3.076 -0.0476 -2.1512 -0.0496 26172TIP3 OH233138 7.884 4.069 0.212 -0.1356 -0.2376 0.2268 26172TIP3 H133139 7.946 3.997 0.209 -0.1376 -0.2307 -2.3256 26172TIP3 H233140 7.937 4.147 0.194 -0.3222 0.2964 1.8049 26173TIP3 OH233141 10.012 0.786 22.128 0.1589 -0.3183 0.6118 26173TIP3 H133142 10.063 0.736 22.191 3.3297 3.2850 1.2610 26173TIP3 H233143 10.076 0.818 22.064 -1.8725 1.4260 -0.7173 26174TIP3 OH233144 3.106 0.494 20.950 0.3976 -0.1566 -0.1591 26174TIP3 H133145 3.094 0.400 20.960 -2.3823 0.2153 0.9993 26174TIP3 H233146 3.083 0.530 21.036 5.0214 1.4620 0.6965 26175TIP3 OH233147 10.686 5.872 21.778 -0.1507 -0.2158 0.2919 26175TIP3 H133148 10.720 5.822 21.852 -1.6396 -1.7276 0.0183 26175TIP3 H233149 10.755 5.867 21.712 -0.0150 -1.4317 0.4948 26176TIP3 OH233150 9.915 0.126 21.893 -0.2309 0.5878 0.3098 26176TIP3 H133151 9.995 0.084 21.861 -0.5924 -0.1983 0.4197 26176TIP3 H233152 9.943 0.177 21.969 0.0335 -0.2884 0.8046 26177TIP3 OH233153 7.934 10.235 1.986 0.6889 0.5346 0.0572 26177TIP3 H133154 7.940 10.249 2.081 -0.2711 -0.7125 0.3423 26177TIP3 H233155 7.890 10.313 1.953 1.2797 1.1062 0.5933 26178TIP3 OH233156 3.509 11.356 19.294 0.2032 0.4735 -0.5711 26178TIP3 H133157 3.511 11.284 19.231 -0.2480 -0.0828 0.0371 26178TIP3 H233158 3.546 11.431 19.247 0.3402 -0.0636 -1.3252 26179TIP3 OH233159 4.273 9.285 22.349 -0.0492 -0.9847 0.0184 26179TIP3 H133160 4.326 9.224 22.298 -0.7713 -0.1090 -1.8858 26179TIP3 H233161 4.183 9.253 22.340 -0.1693 -0.9131 0.9103 26180TIP3 OH233162 1.396 8.079 0.227 -0.3174 0.1691 0.2387 26180TIP3 H133163 1.483 8.052 0.254 -0.6437 -0.1284 1.0153 26180TIP3 H233164 1.411 8.140 0.155 0.6183 1.7229 1.6813 26181TIP3 OH233165 2.989 9.531 4.083 0.2000 0.5455 0.2400 26181TIP3 H133166 3.041 9.582 4.021 0.4753 -2.6890 -2.5086 26181TIP3 H233167 2.899 9.563 4.072 0.2005 -0.0928 -2.1507 26182TIP3 OH233168 6.455 9.947 21.824 0.8325 0.0849 0.1540 26182TIP3 H133169 6.450 9.877 21.758 -0.9454 1.5102 -1.3590 26182TIP3 H233170 6.379 9.932 21.880 -0.3549 1.4651 -0.9904 26183TIP3 OH233171 4.126 4.216 0.536 -0.2411 0.0824 0.1011 26183TIP3 H133172 4.193 4.284 0.533 0.3472 -0.4639 0.4999 26183TIP3 H233173 4.043 4.263 0.535 0.1631 0.8725 1.5014 26184TIP3 OH233174 1.955 10.276 1.577 0.3165 0.4884 0.4588 26184TIP3 H133175 2.033 10.241 1.620 -0.9837 -0.0207 2.5689 26184TIP3 H233176 1.908 10.322 1.647 -2.3314 -1.0625 -0.1648 26185TIP3 OH233177 1.380 0.520 0.116 0.1171 0.0270 0.0023 26185TIP3 H133178 1.471 0.550 0.113 -0.3525 1.5444 -3.5268 26185TIP3 H233179 1.328 0.601 0.113 -1.3409 -0.8824 -0.3526 26186TIP3 OH233180 5.369 9.997 2.459 0.0107 -0.7170 -0.4973 26186TIP3 H133181 5.393 9.918 2.508 -0.4339 -1.2372 -1.1195 26186TIP3 H233182 5.323 9.965 2.382 0.8232 0.0889 -1.3465 26187TIP3 OH233183 6.653 9.027 2.405 -0.1953 0.5330 0.2616 26187TIP3 H133184 6.680 9.000 2.317 0.2095 -1.4159 0.9293 26187TIP3 H233185 6.609 9.111 2.392 -2.1590 -0.7395 -2.1062 26188TIP3 OH233186 4.994 10.789 1.005 -0.6084 -0.1874 0.8024 26188TIP3 H133187 4.950 10.866 1.041 1.1526 1.7184 -0.8946 26188TIP3 H233188 4.950 10.773 0.922 -0.5029 -0.6161 0.8258 26189TIP3 OH233189 9.003 10.377 1.799 -0.1103 -0.1972 -0.2399 26189TIP3 H133190 8.941 10.346 1.733 0.1189 -0.4834 -0.3241 26189TIP3 H233191 9.010 10.471 1.783 -0.9774 -0.0570 0.1554 26190TIP3 OH233192 6.570 0.551 21.762 -0.1820 -0.4699 -0.4922 26190TIP3 H133193 6.489 0.502 21.774 0.2027 -1.3803 -1.4662 26190TIP3 H233194 6.630 0.488 21.721 0.9464 0.2484 0.0013 26191TIP3 OH233195 8.536 0.216 0.425 -0.5526 -0.3139 0.6792 26191TIP3 H133196 8.547 0.303 0.464 0.8860 -0.9298 1.7632 26191TIP3 H233197 8.529 0.232 0.331 3.3548 0.8491 0.4151 26192TIP3 OH233198 4.506 3.621 4.098 0.0248 -0.0718 0.0789 26192TIP3 H133199 4.465 3.537 4.079 -1.1354 1.0128 -2.6889 26192TIP3 H233200 4.567 3.636 4.025 -0.2490 1.7349 0.1629 26193TIP3 OH233201 4.555 5.405 3.534 0.4790 -0.8700 0.0702 26193TIP3 H133202 4.647 5.429 3.522 0.4134 -0.2678 0.7072 26193TIP3 H233203 4.554 5.355 3.616 0.2822 -1.1315 -0.0923 26194TIP3 OH233204 11.180 5.986 19.645 -0.1319 -0.1790 0.2315 26194TIP3 H133205 11.276 5.996 19.644 -0.2691 1.4691 -1.1602 26194TIP3 H233206 11.164 5.900 19.607 0.7450 0.7435 -2.4394 26195TIP3 OH233207 3.657 0.826 21.159 0.2240 0.2049 -0.5924 26195TIP3 H133208 3.728 0.777 21.202 1.1136 1.2963 -0.7757 26195TIP3 H233209 3.667 0.916 21.190 -1.2023 0.3570 -0.5013 26196TIP3 OH233210 1.768 7.859 1.431 0.0740 -0.3694 -0.1242 26196TIP3 H133211 1.698 7.800 1.457 -0.5132 -0.5935 -2.1054 26196TIP3 H233212 1.768 7.927 1.499 -2.5358 0.0226 -0.4179 26197TIP3 OH233213 0.632 1.115 1.616 0.1619 -0.2103 -0.0184 26197TIP3 H133214 0.553 1.066 1.597 0.7969 -1.9636 1.6269 26197TIP3 H233215 0.605 1.207 1.614 -1.8963 -0.7724 0.4969 26198TIP3 OH233216 11.212 2.198 0.050 -0.3240 0.1300 -0.6248 26198TIP3 H133217 11.137 2.236 0.095 0.8573 0.7653 0.9141 26198TIP3 H233218 11.276 2.269 0.046 0.7526 -0.8071 -0.5240 26199TIP3 OH233219 0.613 1.522 2.147 0.0888 -0.0180 0.5456 26199TIP3 H133220 0.684 1.540 2.208 1.4620 -0.7318 -0.7665 26199TIP3 H233221 0.647 1.454 2.089 -1.0766 0.7284 -1.1192 26200TIP3 OH233222 3.181 1.996 20.891 0.0508 -0.6048 -0.2005 26200TIP3 H133223 3.271 1.999 20.858 0.4238 -0.4605 0.7777 26200TIP3 H233224 3.147 2.083 20.873 0.4490 -0.3357 0.2985 26201TIP3 OH233225 3.270 1.896 20.040 0.2715 0.0942 0.2226 26201TIP3 H133226 3.303 1.827 19.982 0.1449 -0.1491 0.4364 26201TIP3 H233227 3.175 1.894 20.027 0.4214 1.8536 -1.5849 26202TIP3 OH233228 11.240 6.065 1.657 0.3624 0.3698 -0.4226 26202TIP3 H133229 11.306 6.062 1.587 -0.8214 -0.5071 -1.5546 26202TIP3 H233230 11.226 6.159 1.673 0.4377 0.5957 -1.5911 26203TIP3 OH233231 8.948 1.961 21.013 -0.1408 0.1257 0.0635 26203TIP3 H133232 8.904 1.878 21.032 -2.5056 1.2406 -0.1753 26203TIP3 H233233 8.995 1.982 21.093 -1.2043 -0.4608 0.8690 26204TIP3 OH233234 3.680 9.577 22.533 0.4092 -0.4504 -0.0103 26204TIP3 H133235 3.683 9.671 22.548 -0.0035 -0.0604 -2.0765 26204TIP3 H233236 3.698 9.566 22.439 -1.2709 -2.2765 -0.2025 26205TIP3 OH233237 3.271 6.161 2.299 0.1039 0.2764 0.1024 26205TIP3 H133238 3.238 6.245 2.331 1.6841 1.2975 -0.8121 26205TIP3 H233239 3.196 6.120 2.256 -0.6161 1.3463 0.3085 26206TIP3 OH233240 0.949 5.582 3.635 -0.0753 0.2119 -0.1766 26206TIP3 H133241 0.963 5.667 3.593 -0.1352 -0.5438 -1.7927 26206TIP3 H233242 1.035 5.540 3.632 0.2641 0.6490 1.7463 26207TIP3 OH233243 0.619 8.849 1.961 0.0279 -0.3871 0.2246 26207TIP3 H133244 0.598 8.804 1.879 0.5555 -3.4236 1.6011 26207TIP3 H233245 0.710 8.825 1.979 0.1106 0.7122 1.4042 26208TIP3 OH233246 2.413 8.371 20.897 0.2989 0.2448 -0.1104 26208TIP3 H133247 2.417 8.302 20.831 -1.9812 -0.8414 0.7648 26208TIP3 H233248 2.435 8.326 20.979 1.4771 1.2159 0.1408 26209TIP3 OH233249 8.043 8.246 3.342 0.0710 0.3675 -0.0938 26209TIP3 H133250 8.058 8.340 3.352 -0.2016 0.6035 -1.6414 26209TIP3 H233251 8.129 8.206 3.353 0.1682 0.7829 0.6950 26210TIP3 OH233252 2.103 3.635 22.085 -0.5578 -0.3422 0.4702 26210TIP3 H133253 2.086 3.556 22.033 -1.4968 0.0624 0.1480 26210TIP3 H233254 2.167 3.607 22.150 1.2649 -0.7034 -1.3522 26211TIP3 OH233255 11.099 2.137 0.508 -0.0311 -0.1175 -0.1377 26211TIP3 H133256 11.141 2.208 0.460 -2.6587 0.7930 -1.3077 26211TIP3 H233257 11.066 2.177 0.588 1.1913 -0.8085 0.7484 26212TIP3 OH233258 2.120 2.295 3.193 0.0635 0.0216 -0.2740 26212TIP3 H133259 2.067 2.218 3.211 1.5112 -0.8358 0.5648 26212TIP3 H233260 2.199 2.283 3.247 0.3113 2.1216 -0.0583 26213TIP3 OH233261 8.788 8.731 2.084 0.3021 -0.6542 0.6167 26213TIP3 H133262 8.836 8.723 2.001 -0.7467 -0.1089 -0.0690 26213TIP3 H233263 8.775 8.641 2.113 -2.5974 -1.2042 -1.7993 26214TIP3 OH233264 3.793 7.662 1.918 0.3045 -0.8480 -0.8481 26214TIP3 H133265 3.709 7.675 1.873 0.3892 0.0152 -0.7714 26214TIP3 H233266 3.857 7.702 1.860 0.4559 -0.0176 -0.1319 26215TIP3 OH233267 1.964 5.547 19.912 0.2634 0.2068 -0.4092 26215TIP3 H133268 1.976 5.596 19.994 -0.3787 -2.3777 1.3718 26215TIP3 H233269 1.890 5.489 19.929 -0.3059 0.0092 -3.1012 26216TIP3 OH233270 2.065 2.511 21.939 0.4882 -0.2509 -0.3200 26216TIP3 H133271 1.973 2.503 21.915 0.0059 1.2118 0.8737 26216TIP3 H233272 2.086 2.427 21.980 -0.1049 -0.8428 -1.1744 26217TIP3 OH233273 5.377 3.570 1.598 -0.2864 -0.3824 -0.3070 26217TIP3 H133274 5.469 3.596 1.607 -0.0668 -0.6624 -1.4926 26217TIP3 H233275 5.350 3.545 1.686 0.8846 -0.6371 -0.0033 26218TIP3 OH233276 1.364 2.594 1.141 -0.7648 0.4785 -0.5060 26218TIP3 H133277 1.373 2.506 1.104 0.2694 -0.5563 2.0048 26218TIP3 H233278 1.454 2.622 1.157 -0.9550 2.8469 -2.9480 26219TIP3 OH233279 4.353 9.924 22.298 -0.2433 -0.4138 -0.1827 26219TIP3 H133280 4.297 9.992 22.336 1.7771 0.8454 0.6981 26219TIP3 H233281 4.334 9.845 22.349 -1.7123 -0.2243 -0.3936 26220TIP3 OH233282 7.579 4.831 19.378 0.6344 -0.3054 -0.0753 26220TIP3 H133283 7.668 4.849 19.349 0.3688 -2.8828 -3.0588 26220TIP3 H233284 7.589 4.784 19.461 2.1189 -1.0994 -0.6770 26221TIP3 OH233285 3.831 0.013 0.741 0.7710 -0.1228 -0.2703 26221TIP3 H133286 3.756 0.071 0.728 -0.8540 -2.1597 -0.5424 26221TIP3 H233287 3.815 -0.061 0.682 2.3339 -1.2433 0.6268 26222TIP3 OH233288 2.467 2.113 20.246 -0.3809 -0.4388 -0.0156 26222TIP3 H133289 2.431 2.094 20.333 0.4800 0.2387 0.5047 26222TIP3 H233290 2.423 2.194 20.219 0.6580 0.3603 0.5970 26223TIP3 OH233291 0.792 11.446 21.373 -0.3642 0.2340 0.0035 26223TIP3 H133292 0.828 11.505 21.439 1.8312 -0.1014 -0.7984 26223TIP3 H233293 0.788 11.361 21.417 3.3189 -0.5219 -0.8153 26224TIP3 OH233294 7.772 7.130 20.385 0.4347 0.1512 0.0038 26224TIP3 H133295 7.856 7.114 20.342 1.0294 0.6188 0.9554 26224TIP3 H233296 7.795 7.172 20.468 -0.5866 -1.5109 1.2116 26225TIP3 OH233297 -0.009 5.170 22.177 0.8825 0.1854 -0.6874 26225TIP3 H133298 0.033 5.140 22.096 1.2016 1.6075 -1.0845 26225TIP3 H233299 -0.012 5.266 22.168 -3.2857 0.2211 -1.1261 26226TIP3 OH233300 10.999 1.480 3.663 0.4649 0.0347 0.3958 26226TIP3 H133301 10.952 1.560 3.691 1.7097 0.7345 0.5582 26226TIP3 H233302 10.974 1.469 3.571 0.2176 0.5650 0.3920 26227TIP3 OH233303 8.831 6.130 2.903 -0.0365 -0.1658 0.0556 26227TIP3 H133304 8.793 6.054 2.857 0.0946 0.1825 -0.6287 26227TIP3 H233305 8.925 6.123 2.887 -0.0628 0.3608 -0.3493 26228TIP3 OH233306 10.478 9.087 2.419 -0.3163 0.6248 0.1668 26228TIP3 H133307 10.516 9.161 2.466 1.1034 0.1964 -0.2701 26228TIP3 H233308 10.529 9.080 2.339 -0.8340 -0.4477 -0.0936 26229TIP3 OH233309 10.404 5.031 3.344 0.6625 0.2199 0.0834 26229TIP3 H133310 10.490 5.002 3.374 0.0669 -0.8286 0.8226 26229TIP3 H233311 10.351 5.035 3.423 -0.4806 -0.9590 -0.5915 26230TIP3 OH233312 10.654 7.595 21.874 0.2944 -0.4217 -0.3854 26230TIP3 H133313 10.707 7.650 21.932 -1.1146 0.2949 0.2745 26230TIP3 H233314 10.716 7.530 21.840 1.9763 1.4021 -1.0111 26231TIP3 OH233315 2.889 0.634 20.765 0.2404 0.2793 -0.0896 26231TIP3 H133316 2.808 0.629 20.816 1.0907 1.3228 1.4517 26231TIP3 H233317 2.951 0.579 20.814 0.6328 -0.0469 -0.9388 26232TIP3 OH233318 0.941 0.480 19.780 0.6525 0.0187 0.1580 26232TIP3 H133319 1.035 0.470 19.767 1.1491 1.3072 2.2145 26232TIP3 H233320 0.920 0.419 19.850 0.4342 1.2123 1.1799 26233TIP3 OH233321 7.923 6.562 3.168 -0.3831 -0.6958 0.1069 26233TIP3 H133322 8.000 6.506 3.169 0.8588 0.9170 1.6475 26233TIP3 H233323 7.921 6.600 3.080 0.3884 -0.9696 -0.0319 26234TIP3 OH233324 1.708 3.162 2.142 0.4010 -0.8204 -0.2907 26234TIP3 H133325 1.724 3.116 2.059 -0.0766 -1.5692 0.0278 26234TIP3 H233326 1.661 3.099 2.196 -1.5570 0.4994 -0.3442 26235TIP3 OH233327 10.065 10.030 1.168 0.3689 0.4838 0.3035 26235TIP3 H133328 10.157 10.008 1.151 -0.1062 -1.4339 0.0310 26235TIP3 H233329 10.026 9.948 1.196 -1.6354 0.8989 -1.1136 26236TIP3 OH233330 5.602 10.946 0.487 0.0663 0.0170 -0.3890 26236TIP3 H133331 5.514 10.917 0.511 0.3128 -0.4015 0.0214 26236TIP3 H233332 5.659 10.872 0.509 0.8430 1.1173 1.6735 26237TIP3 OH233333 6.848 10.253 19.676 0.1718 0.1218 -1.1004 26237TIP3 H133334 6.943 10.262 19.679 0.0982 1.4368 -1.8523 26237TIP3 H233335 6.823 10.228 19.765 0.8577 4.2682 0.4744 26238TIP3 OH233336 3.695 4.832 21.737 0.5314 -0.1553 0.1905 26238TIP3 H133337 3.721 4.890 21.665 -1.2608 -0.2024 -0.5341 26238TIP3 H233338 3.776 4.819 21.787 1.6719 0.4553 -1.3980 26239TIP3 OH233339 3.016 4.624 21.302 0.1629 0.1770 -0.7639 26239TIP3 H133340 2.943 4.676 21.335 0.2107 0.1967 -0.6873 26239TIP3 H233341 3.055 4.677 21.233 0.3048 0.3076 -0.5831 26240TIP3 OH233342 9.318 5.001 20.432 0.2980 -0.1503 0.5379 26240TIP3 H133343 9.373 5.013 20.355 0.3069 0.1004 0.5812 26240TIP3 H233344 9.245 5.061 20.419 -0.8927 -1.7355 -0.3595 26241TIP3 OH233345 5.418 6.095 4.008 -0.3245 0.2492 -0.0423 26241TIP3 H133346 5.414 6.008 3.969 0.1267 -0.8336 2.1510 26241TIP3 H233347 5.370 6.152 3.947 -2.3195 -1.8842 -0.5974 26242TIP3 OH233348 4.184 8.829 20.156 -0.0414 0.5848 0.3991 26242TIP3 H133349 4.124 8.903 20.161 -0.3582 0.2976 0.8918 26242TIP3 H233350 4.204 8.820 20.063 -0.1627 1.1611 0.3163 26243TIP3 OH233351 3.935 2.046 0.158 0.1892 -0.4314 0.5304 26243TIP3 H133352 3.919 1.953 0.172 0.1696 -0.2119 2.1715 26243TIP3 H233353 4.003 2.049 0.090 -0.8409 -1.5743 -0.6064 26244TIP3 OH233354 1.673 0.856 0.707 -0.3109 -0.0934 0.0587 26244TIP3 H133355 1.634 0.880 0.622 -0.0515 -1.2095 -0.3934 26244TIP3 H233356 1.767 0.854 0.690 -0.2938 -0.8501 0.2260 26245TIP3 OH233357 5.792 6.349 20.906 0.1039 -0.3416 -0.2498 26245TIP3 H133358 5.739 6.280 20.946 0.7445 -1.6553 -1.5806 26245TIP3 H233359 5.799 6.324 20.814 -1.0703 2.3950 -1.2078 26246TIP3 OH233360 3.583 11.436 22.309 -0.0159 -0.6408 0.3103 26246TIP3 H133361 3.608 11.476 22.225 0.3658 -1.1396 0.1748 26246TIP3 H233362 3.524 11.498 22.350 0.6677 0.1180 0.1636 26247TIP3 OH233363 4.802 2.653 4.326 0.6691 0.0725 0.1511 26247TIP3 H133364 4.727 2.602 4.296 1.7998 -2.4195 1.2261 26247TIP3 H233365 4.766 2.739 4.346 -1.7986 -0.8651 0.1177 26248TIP3 OH233366 7.662 7.115 22.115 -0.4265 -0.5521 -0.0462 26248TIP3 H133367 7.598 7.150 22.053 0.7883 1.4239 -0.2715 26248TIP3 H233368 7.711 7.051 22.065 -0.5062 -0.1375 -0.6753 26249TIP3 OH233369 2.341 3.686 21.886 0.1973 0.2433 -0.1029 26249TIP3 H133370 2.387 3.606 21.914 1.0421 0.2584 -1.3437 26249TIP3 H233371 2.267 3.654 21.834 0.1327 0.2527 -0.0161 26250TIP3 OH233372 5.030 2.553 2.692 0.0116 0.3927 0.0237 26250TIP3 H133373 4.978 2.622 2.732 0.4476 1.8722 -1.8755 26250TIP3 H233374 5.094 2.598 2.638 1.1122 -1.4741 -0.3305 26251TIP3 OH233375 8.305 4.763 2.665 -0.4555 0.2925 0.4904 26251TIP3 H133376 8.365 4.709 2.716 0.7876 0.1198 -1.0760 26251TIP3 H233377 8.346 4.849 2.663 0.8151 -0.2801 -2.1625 26252TIP3 OH233378 2.423 6.874 21.281 0.5391 -0.7348 0.2565 26252TIP3 H133379 2.388 6.859 21.369 -1.0921 -1.5190 -0.4818 26252TIP3 H233380 2.437 6.787 21.246 -1.2123 -0.5193 -1.1241 26253TIP3 OH233381 1.324 9.381 0.229 0.2418 0.3432 0.0759 26253TIP3 H133382 1.289 9.309 0.177 0.9790 -0.2589 0.3979 26253TIP3 H233383 1.321 9.457 0.170 0.2437 -0.1320 -0.5442 26254TIP3 OH233384 7.325 5.838 2.499 -0.5217 0.1338 0.4827 26254TIP3 H133385 7.385 5.907 2.471 -1.4352 0.5489 -0.5083 26254TIP3 H233386 7.353 5.817 2.588 0.5697 0.8830 0.3459 26255TIP3 OH233387 1.872 5.581 0.216 -0.1465 0.2239 -0.0696 26255TIP3 H133388 1.859 5.587 0.310 3.4234 4.2699 0.4783 26255TIP3 H233389 1.788 5.610 0.178 -0.7220 1.5001 2.0065 26256TIP3 OH233390 2.277 8.877 3.041 0.2566 -0.6000 -0.2042 26256TIP3 H133391 2.310 8.829 2.965 1.7384 0.1155 -0.0519 26256TIP3 H233392 2.199 8.921 3.009 0.7087 -0.5199 -1.2437 26257TIP3 OH233393 9.556 1.698 19.649 -0.3824 -0.4633 -0.0379 26257TIP3 H133394 9.590 1.775 19.604 -0.5778 0.5543 1.4928 26257TIP3 H233395 9.463 1.697 19.628 -0.9611 1.3468 2.0904 26258TIP3 OH233396 1.554 5.368 0.046 0.6839 0.0710 0.0940 26258TIP3 H133397 1.605 5.431 0.096 -0.4985 2.3078 -1.3340 26258TIP3 H233398 1.599 5.363 -0.039 0.5644 -0.7513 0.0697 26259TIP3 OH233399 2.396 1.350 22.129 0.5085 0.3179 -0.5454 26259TIP3 H133400 2.489 1.340 22.106 0.4312 1.1138 -1.2655 26259TIP3 H233401 2.396 1.406 22.206 0.7016 -1.2070 0.6079 26260TIP3 OH233402 11.589 5.210 21.852 -0.5339 -0.2533 -0.2558 26260TIP3 H133403 11.531 5.197 21.777 0.0822 -1.7912 -0.5000 26260TIP3 H233404 11.597 5.123 21.892 1.1077 0.0412 0.1456 26261TIP3 OH233405 5.694 2.085 1.218 -0.5796 0.5154 -0.1637 26261TIP3 H133406 5.662 2.025 1.151 -0.4469 -1.7116 1.6621 26261TIP3 H233407 5.788 2.089 1.204 -0.4289 -0.6480 0.3536 26262TIP3 OH233408 1.705 10.415 2.769 -0.8999 -0.0405 -0.1994 26262TIP3 H133409 1.733 10.326 2.748 1.9752 0.4411 1.1269 26262TIP3 H233410 1.620 10.404 2.811 -1.3007 -1.9801 -1.3798 26263TIP3 OH233411 4.459 3.360 0.521 0.0984 0.4465 0.0227 26263TIP3 H133412 4.527 3.422 0.493 0.2920 0.0221 -0.4830 26263TIP3 H233413 4.381 3.414 0.534 -0.1928 0.6016 -2.0438 26264TIP3 OH233414 3.338 2.284 0.423 -0.1505 -0.5152 0.1219 26264TIP3 H133415 3.428 2.317 0.431 -0.6659 0.8061 0.6962 26264TIP3 H233416 3.319 2.245 0.508 -0.2948 -0.3370 0.1719 26265TIP3 OH233417 4.848 8.837 3.117 -0.4564 -0.2336 0.0182 26265TIP3 H133418 4.853 8.747 3.087 0.0103 0.0826 -0.9262 26265TIP3 H233419 4.929 8.877 3.085 -1.3670 0.9121 -0.9710 26266TIP3 OH233420 7.381 4.367 21.772 0.3833 0.4185 0.3223 26266TIP3 H133421 7.387 4.353 21.677 0.0901 0.6623 0.2653 26266TIP3 H233422 7.423 4.290 21.810 -0.3155 -0.1340 0.0045 26267TIP3 OH233423 1.479 1.916 1.779 0.3631 0.0959 0.7457 26267TIP3 H133424 1.475 1.885 1.869 0.4105 1.9413 1.4381 26267TIP3 H233425 1.442 2.005 1.783 1.3696 0.6257 -0.8364 26268TIP3 OH233426 2.150 9.771 2.402 -0.2849 0.4398 1.1318 26268TIP3 H133427 2.100 9.853 2.403 0.6076 1.0055 0.6573 26268TIP3 H233428 2.228 9.791 2.351 -0.6325 -1.0707 -0.0586 26269TIP3 OH233429 6.054 10.352 3.272 0.5036 -0.2853 0.1095 26269TIP3 H133430 6.136 10.347 3.321 -0.4293 0.2141 1.8220 26269TIP3 H233431 5.986 10.350 3.340 -0.8464 0.6567 -1.1637 26270TIP3 OH233432 4.960 1.157 2.535 0.3154 0.3439 0.3029 26270TIP3 H133433 5.021 1.168 2.608 0.2254 -1.5492 0.7149 26270TIP3 H233434 4.972 1.066 2.507 -3.3369 -0.6313 1.3717 26271TIP3 OH233435 4.686 6.975 19.703 -0.0320 -0.2331 -0.2326 26271TIP3 H133436 4.709 7.006 19.615 -0.5526 0.0154 -0.2849 26271TIP3 H233437 4.688 6.879 19.695 -0.1877 -0.2137 -0.5474 26272TIP3 OH233438 0.249 6.628 3.386 -0.6126 0.7253 -0.0179 26272TIP3 H133439 0.304 6.550 3.395 -1.0836 0.3490 -0.3433 26272TIP3 H233440 0.216 6.645 3.474 0.0671 0.9913 0.1925 26273TIP3 OH233441 7.129 7.240 2.400 0.2600 -0.0360 -0.7307 26273TIP3 H133442 7.155 7.149 2.414 1.1567 -0.1588 -2.7654 26273TIP3 H233443 7.162 7.261 2.312 -0.2774 2.1319 -0.4776 26274TIP3 OH233444 2.786 4.588 2.589 0.5069 -1.0389 0.0555 26274TIP3 H133445 2.749 4.658 2.643 2.1461 1.1922 -1.5199 26274TIP3 H233446 2.713 4.557 2.536 -0.3303 -0.7533 1.0122 26275TIP3 OH233447 7.430 9.433 2.392 -0.0051 0.1149 -0.4413 26275TIP3 H133448 7.490 9.500 2.360 1.5744 -0.3734 1.3251 26275TIP3 H233449 7.343 9.466 2.371 0.8173 1.2928 -2.2423 26276TIP3 OH233450 3.741 2.221 2.548 -0.2421 0.0435 0.1040 26276TIP3 H133451 3.701 2.305 2.572 -1.0826 -0.4976 0.6247 26276TIP3 H233452 3.726 2.214 2.454 0.8739 1.0149 -0.1743 26277TIP3 OH233453 8.839 1.302 22.059 0.1621 -0.3387 0.1793 26277TIP3 H133454 8.765 1.348 22.099 -0.7847 -2.2630 0.7906 26277TIP3 H233455 8.819 1.300 21.966 0.5397 0.9770 0.0471 26278TIP3 OH233456 10.846 4.192 3.667 0.1795 0.7972 0.0081 26278TIP3 H133457 10.757 4.164 3.646 -0.5591 1.9385 1.4856 26278TIP3 H233458 10.878 4.231 3.585 -1.0651 1.3046 -0.2672 26279TIP3 OH233459 6.553 8.680 3.746 0.1382 -0.7028 0.3219 26279TIP3 H133460 6.636 8.633 3.737 0.7580 0.2354 0.8878 26279TIP3 H233461 6.554 8.744 3.675 -0.2656 -0.9014 0.1322 26280TIP3 OH233462 7.934 9.675 21.876 0.3530 0.1662 0.0467 26280TIP3 H133463 8.025 9.687 21.849 -0.0928 0.9060 -1.2332 26280TIP3 H233464 7.885 9.736 21.821 -0.7973 0.6125 1.5154 26281TIP3 OH233465 11.472 6.061 20.593 -0.6628 -0.0680 0.3186 26281TIP3 H133466 11.553 6.073 20.643 -0.3958 0.0557 -0.1364 26281TIP3 H233467 11.471 6.132 20.530 -0.9687 -0.2512 0.1108 26282TIP3 OH233468 2.692 0.428 0.831 -0.0173 0.4148 0.1689 26282TIP3 H133469 2.698 0.521 0.811 1.8964 0.1780 -0.5660 26282TIP3 H233470 2.711 0.423 0.925 0.9856 0.7069 0.0014 26283TIP3 OH233471 2.658 3.706 20.187 -0.0485 0.0180 0.4500 26283TIP3 H133472 2.690 3.777 20.243 -2.1815 1.3595 0.0682 26283TIP3 H233473 2.571 3.685 20.222 -1.3221 0.6860 -2.0836 26284TIP3 OH233474 2.584 9.870 20.145 -0.4411 -0.5596 0.1710 26284TIP3 H133475 2.659 9.928 20.152 -1.0778 0.2568 0.3746 26284TIP3 H233476 2.557 9.876 20.053 -0.6665 -0.3137 0.2495 26285TIP3 OH233477 7.741 7.498 22.373 -0.1720 0.0451 0.5252 26285TIP3 H133478 7.823 7.525 22.413 -0.3716 1.3272 0.1403 26285TIP3 H233479 7.766 7.446 22.297 0.2251 -1.3923 1.6052 26286TIP3 OH233480 10.950 4.372 2.170 -0.7554 0.3704 -0.4574 26286TIP3 H133481 10.944 4.317 2.093 -0.5907 1.2449 -1.1109 26286TIP3 H233482 11.015 4.439 2.147 0.7928 -0.4872 1.1581 26287TIP3 OH233483 4.183 6.081 21.522 0.0104 0.0220 0.1153 26287TIP3 H133484 4.096 6.120 21.527 -0.5265 -1.2265 1.0245 26287TIP3 H233485 4.170 5.995 21.483 0.6049 -0.7598 1.5596 26288TIP3 OH233486 7.176 0.349 1.736 -0.0487 -0.7133 -0.0149 26288TIP3 H133487 7.205 0.339 1.826 -0.3194 -2.4253 -0.0861 26288TIP3 H233488 7.130 0.268 1.716 -1.4344 0.2956 -1.1838 26289TIP3 OH233489 7.190 3.521 21.425 0.4738 0.0723 -0.1310 26289TIP3 H133490 7.243 3.598 21.406 1.4825 -0.6054 -0.1413 26289TIP3 H233491 7.232 3.481 21.501 -0.8053 0.2350 0.6881 26290TIP3 OH233492 3.538 6.092 19.648 -0.0792 0.1240 -0.5382 26290TIP3 H133493 3.512 6.036 19.721 -0.2979 1.2720 0.2876 26290TIP3 H233494 3.507 6.179 19.672 2.7200 1.2058 -0.4367 26291TIP3 OH233495 3.081 10.826 18.925 0.2973 -0.0913 0.1429 26291TIP3 H133496 3.130 10.898 18.964 1.3233 -0.9379 0.4682 26291TIP3 H233497 3.141 10.787 18.861 0.7773 -2.2161 1.7540 26292TIP3 OH233498 1.513 0.986 21.218 -0.2466 0.1029 -0.0040 26292TIP3 H133499 1.501 1.014 21.127 -0.3923 -0.7412 -0.2524 26292TIP3 H233500 1.606 1.000 21.235 -0.1067 -0.2636 -0.4627 26293TIP3 OH233501 9.820 6.657 19.164 0.2722 0.2876 0.1599 26293TIP3 H133502 9.750 6.596 19.188 -1.7076 3.1897 2.4881 26293TIP3 H233503 9.891 6.639 19.226 -0.3163 0.3161 0.8592 26294TIP3 OH233504 1.039 10.872 3.037 0.0331 0.3948 -0.5239 26294TIP3 H133505 0.946 10.864 3.016 -0.6285 -2.0589 2.5703 26294TIP3 H233506 1.044 10.950 3.092 -0.2580 0.3108 -0.3777 26295TIP3 OH233507 1.695 0.275 0.201 0.3569 -0.0933 -0.2497 26295TIP3 H133508 1.614 0.323 0.180 -0.1123 -0.7776 -0.0570 26295TIP3 H233509 1.734 0.324 0.273 1.3724 1.6142 -1.9075 26296TIP3 OH233510 11.384 7.422 0.192 0.6341 0.5923 -0.1476 26296TIP3 H133511 11.439 7.459 0.123 1.7972 -0.6561 0.0706 26296TIP3 H233512 11.319 7.370 0.145 0.4671 0.9829 -0.3551 26297TIP3 OH233513 2.274 1.640 0.965 0.2139 -0.2796 0.5454 26297TIP3 H133514 2.361 1.646 1.004 0.3646 2.2164 -0.0445 26297TIP3 H233515 2.285 1.584 0.889 1.2573 -0.1478 0.5938 26298TIP3 OH233516 7.026 5.161 20.530 -0.0621 -0.4801 -0.3386 26298TIP3 H133517 6.981 5.230 20.482 -0.0781 0.9597 1.6270 26298TIP3 H233518 7.118 5.185 20.528 0.1997 -1.4852 -1.2918 26299TIP3 OH233519 6.933 2.165 21.041 -0.0729 -0.1226 -0.2360 26299TIP3 H133520 7.028 2.179 21.041 0.0187 -0.5491 -1.8084 26299TIP3 H233521 6.896 2.252 21.026 0.0411 0.1053 0.7466 26300TIP3 OH233522 8.981 4.350 1.238 -0.1343 0.0620 0.3088 26300TIP3 H133523 9.033 4.325 1.161 -2.8191 1.8852 -2.3042 26300TIP3 H233524 9.036 4.412 1.285 2.1073 -2.0785 0.7329 26301TIP3 OH233525 1.293 9.791 19.974 0.6048 -0.1792 0.5590 26301TIP3 H133526 1.322 9.882 19.972 1.0070 -0.2905 0.9959 26301TIP3 H233527 1.257 9.780 20.062 -0.3472 -0.1751 0.1760 26302TIP3 OH233528 2.127 2.471 21.005 0.0647 -0.0311 0.2446 26302TIP3 H133529 2.167 2.411 21.069 -0.2536 -1.5360 -0.9167 26302TIP3 H233530 2.040 2.489 21.040 0.2200 -0.1119 0.6842 26303TIP3 OH233531 7.457 1.881 0.669 -0.3244 -0.0601 -0.2378 26303TIP3 H133532 7.493 1.951 0.723 0.6308 0.6081 -1.6689 26303TIP3 H233533 7.363 1.884 0.684 -0.0788 -0.0942 1.5702 26304TIP3 OH233534 9.790 0.732 1.112 -0.0060 0.2303 -0.3099 26304TIP3 H133535 9.825 0.689 1.035 0.3781 -0.0577 0.0184 26304TIP3 H233536 9.849 0.706 1.183 -1.0803 -0.5332 0.3285 26305TIP3 OH233537 9.930 3.160 20.662 0.0414 0.0185 -0.2855 26305TIP3 H133538 9.955 3.226 20.727 0.0255 -0.1457 -0.1097 26305TIP3 H233539 9.982 3.181 20.585 -0.8051 0.9276 -0.6207 26306TIP3 OH233540 2.014 10.126 1.315 0.4389 -0.3212 0.0574 26306TIP3 H133541 2.018 10.149 1.408 0.1613 0.1864 -0.0541 26306TIP3 H233542 2.011 10.210 1.270 0.6093 -0.5682 -0.4138 26307TIP3 OH233543 6.620 10.973 3.508 0.1405 0.6645 -0.3264 26307TIP3 H133544 6.538 10.958 3.555 0.0129 2.4957 0.1206 26307TIP3 H233545 6.597 10.966 3.415 -0.3001 0.1486 -0.1775 26308TIP3 OH233546 6.979 8.571 3.248 0.4211 0.2873 0.1991 26308TIP3 H133547 6.926 8.637 3.203 0.7224 0.4266 0.0496 26308TIP3 H233548 7.039 8.620 3.303 0.8731 0.1582 -0.1642 26309TIP3 OH233549 9.113 1.504 2.159 0.7572 -0.0166 -0.0290 26309TIP3 H133550 9.078 1.484 2.245 -2.4028 -1.9956 -1.6292 26309TIP3 H233551 9.097 1.598 2.147 -1.5367 -0.3064 0.4476 26310TIP3 OH233552 2.313 5.755 20.580 0.3912 0.1518 1.0514 26310TIP3 H133553 2.261 5.699 20.638 -0.3517 -1.2195 -0.8280 26310TIP3 H233554 2.400 5.715 20.579 0.7597 0.8791 2.0996 26311TIP3 OH233555 1.272 2.133 22.088 -0.7072 -0.6399 0.5287 26311TIP3 H133556 1.208 2.202 22.074 -0.6831 -0.8959 -1.0268 26311TIP3 H233557 1.221 2.057 22.116 -0.7756 -0.1381 1.8366 26312TIP3 OH233558 4.816 3.622 21.892 0.0436 0.1929 -0.7062 26312TIP3 H133559 4.774 3.559 21.834 -0.6750 0.2307 -0.2429 26312TIP3 H233560 4.753 3.633 21.964 1.2757 -0.5084 0.5264 26313TIP3 OH233561 10.347 0.300 0.158 -0.5834 0.2781 0.1919 26313TIP3 H133562 10.375 0.222 0.111 -0.6958 -0.0311 0.6325 26313TIP3 H233563 10.254 0.308 0.138 -0.0399 1.8786 -2.0962 26314TIP3 OH233564 6.283 3.516 1.387 -0.1315 0.2073 -0.3020 26314TIP3 H133565 6.268 3.464 1.308 1.0606 -0.1097 -0.3342 26314TIP3 H233566 6.375 3.502 1.408 0.0775 1.8457 0.0276 26315TIP3 OH233567 3.917 1.446 2.337 -0.1631 0.6739 -0.0424 26315TIP3 H133568 3.950 1.365 2.299 0.6416 0.6474 0.6851 26315TIP3 H233569 3.892 1.499 2.261 -0.9564 -0.3366 -0.5213 26316TIP3 OH233570 2.241 6.399 1.008 -0.0433 -0.9588 0.4102 26316TIP3 H133571 2.219 6.437 1.093 1.1790 -0.0493 0.3580 26316TIP3 H233572 2.256 6.306 1.026 1.7003 -0.5153 1.5314 26317TIP3 OH233573 9.528 2.428 1.840 0.0817 -0.1180 -0.3786 26317TIP3 H133574 9.449 2.439 1.894 -0.4504 -0.8603 -0.9839 26317TIP3 H233575 9.581 2.366 1.889 -0.0348 -0.1698 -0.3171 26318TIP3 OH233576 10.351 5.050 2.267 0.2179 0.5642 -0.1695 26318TIP3 H133577 10.361 4.973 2.210 1.3472 -0.2926 1.1017 26318TIP3 H233578 10.430 5.101 2.253 1.4465 -0.6168 1.9233 26319TIP3 OH233579 7.332 4.132 20.531 -0.2796 -0.2737 0.2008 26319TIP3 H133580 7.423 4.140 20.557 -0.4440 0.1214 0.6670 26319TIP3 H233581 7.282 4.150 20.611 -0.7650 -0.4982 -0.0459 26320TIP3 OH233582 1.859 6.884 1.967 0.2937 -0.2531 -0.0779 26320TIP3 H133583 1.812 6.834 2.034 0.8262 -0.9726 -0.2194 26320TIP3 H233584 1.792 6.912 1.905 0.0433 -1.2563 -0.2733 26321TIP3 OH233585 4.465 5.481 2.281 -0.3424 -0.2080 0.2941 26321TIP3 H133586 4.375 5.490 2.249 -0.6845 0.1487 1.3089 26321TIP3 H233587 4.505 5.567 2.269 -0.4754 -0.0689 0.7996 26322TIP3 OH233588 2.125 8.487 1.707 0.2954 0.5016 -0.0739 26322TIP3 H133589 2.151 8.461 1.619 -0.5745 3.8701 -1.4798 26322TIP3 H233590 2.190 8.552 1.733 -0.2372 0.5531 1.1961 26323TIP3 OH233591 1.310 10.303 3.077 -0.2579 -0.1918 -0.4222 26323TIP3 H133592 1.292 10.214 3.108 -0.3712 -0.0314 -0.0236 26323TIP3 H233593 1.396 10.296 3.035 -1.3976 -1.0870 -2.8327 26324TIP3 OH233594 5.061 7.885 20.383 0.0935 0.6793 0.5325 26324TIP3 H133595 5.017 7.806 20.415 -0.5903 1.0007 0.3924 26324TIP3 H233596 5.150 7.878 20.418 0.1102 -0.2641 0.3323 26325TIP3 OH233597 1.924 10.603 19.637 0.1853 0.2698 0.0815 26325TIP3 H133598 1.995 10.637 19.583 0.4497 -1.6407 -0.8537 26325TIP3 H233599 1.960 10.525 19.679 -1.3827 -0.8416 -0.5505 26326TIP3 OH233600 5.651 4.307 18.787 -0.1662 -0.0561 0.1517 26326TIP3 H133601 5.717 4.374 18.771 0.5077 -0.2157 1.9420 26326TIP3 H233602 5.623 4.279 18.700 -0.6429 2.6799 -0.6643 26327TIP3 OH233603 10.110 3.372 19.892 0.1482 -0.4947 -0.1980 26327TIP3 H133604 10.065 3.374 19.977 -1.3555 1.1309 -0.9698 26327TIP3 H233605 10.085 3.288 19.854 0.0229 -0.8000 0.5291 26328TIP3 OH233606 2.697 10.694 21.418 0.1885 -0.0646 -0.4852 26328TIP3 H133607 2.736 10.672 21.503 -0.2131 1.2198 0.0451 26328TIP3 H233608 2.770 10.725 21.365 0.1269 1.0340 0.0579 26329TIP3 OH233609 9.142 2.661 0.323 -0.2880 -0.0757 -0.3315 26329TIP3 H133610 9.238 2.661 0.317 -0.2570 -0.5305 0.1245 26329TIP3 H233611 9.123 2.637 0.414 -0.8420 -0.5828 -0.5743 26330TIP3 OH233612 9.135 10.124 21.726 0.5362 -0.3423 0.3512 26330TIP3 H133613 9.047 10.106 21.695 1.3659 -0.6625 -2.0465 26330TIP3 H233614 9.127 10.205 21.777 -1.3872 -1.3479 1.7298 26331TIP3 OH233615 2.343 9.473 3.032 0.3312 0.4374 -0.4240 26331TIP3 H133616 2.361 9.384 3.061 -2.1023 -0.8632 -2.4880 26331TIP3 H233617 2.423 9.501 2.988 1.4802 -0.2855 1.1155 26332TIP3 OH233618 6.525 10.176 19.474 0.2855 -0.3068 -0.1479 26332TIP3 H133619 6.441 10.204 19.438 -0.7757 -0.7887 1.7967 26332TIP3 H233620 6.523 10.081 19.471 0.5099 -0.3389 0.4214 26333TIP3 OH233621 3.153 5.841 3.741 0.5301 -0.1854 -0.0383 26333TIP3 H133622 3.154 5.847 3.837 -0.7379 -0.2389 -0.0037 26333TIP3 H233623 3.060 5.847 3.718 0.7048 -1.5222 -1.1846 26334TIP3 OH233624 9.373 11.300 19.036 -0.3193 0.1120 0.4765 26334TIP3 H133625 9.300 11.344 18.992 0.1342 0.3016 -0.0929 26334TIP3 H233626 9.436 11.283 18.966 0.6781 0.9657 1.1529 26335TIP3 OH233627 8.676 4.787 1.464 0.6570 -0.4195 0.1434 26335TIP3 H133628 8.628 4.714 1.502 1.1606 -0.5351 0.5769 26335TIP3 H233629 8.732 4.818 1.535 0.9478 -0.0518 -0.2411 26336TIP3 OH233630 8.678 7.070 0.207 -0.1271 -0.2486 -0.2434 26336TIP3 H133631 8.740 7.022 0.262 1.0625 0.1863 -1.1616 26336TIP3 H233632 8.612 7.101 0.268 1.5747 0.9189 1.1259 26337TIP3 OH233633 7.286 7.077 3.157 0.2857 0.4980 -0.2539 26337TIP3 H133634 7.334 7.007 3.201 -0.6835 -0.2638 -0.3719 26337TIP3 H233635 7.352 7.143 3.137 1.4309 -0.8622 -1.1090 26338TIP3 OH233636 8.230 2.461 2.270 -0.5238 0.0083 0.7142 26338TIP3 H133637 8.204 2.536 2.218 0.2205 -0.9027 -1.0527 26338TIP3 H233638 8.301 2.420 2.220 -1.0490 -1.9887 1.4858 26339TIP3 OH233639 0.598 4.842 18.916 0.1437 -0.3003 0.4399 26339TIP3 H133640 0.676 4.892 18.891 0.5389 -0.3339 1.5369 26339TIP3 H233641 0.612 4.822 19.009 -1.1381 -0.3772 0.6285 26340TIP3 OH233642 7.746 8.669 3.116 -0.1999 -0.2551 0.0838 26340TIP3 H133643 7.699 8.745 3.150 -0.6176 0.1646 -1.3654 26340TIP3 H233644 7.703 8.649 3.033 0.6401 -1.3786 -0.1060 26341TIP3 OH233645 10.875 9.967 19.766 -0.4263 -0.0275 -0.5348 26341TIP3 H133646 10.874 9.871 19.764 0.1565 -0.0807 0.8381 26341TIP3 H233647 10.792 9.992 19.807 0.1935 -0.0291 0.7644 26342TIP3 OH233648 4.131 7.896 2.527 0.4410 -0.3980 0.5474 26342TIP3 H133649 4.165 7.885 2.616 -1.5882 0.4751 1.4874 26342TIP3 H233650 4.115 7.990 2.519 0.9234 -0.4166 -0.8918 26343TIP3 OH233651 2.548 3.928 22.131 0.3320 -0.1717 -0.4571 26343TIP3 H133652 2.626 3.979 22.155 0.6489 -0.9029 0.0854 26343TIP3 H233653 2.512 3.899 22.214 1.2701 -2.4937 -0.7923 26344TIP3 OH233654 10.708 10.800 19.074 0.4076 0.3484 0.3079 26344TIP3 H133655 10.796 10.819 19.043 0.1931 0.3021 -0.3321 26344TIP3 H233656 10.663 10.884 19.072 -0.0217 0.1070 -0.8600 26345TIP3 OH233657 3.230 4.825 22.047 -0.0745 -0.3514 -0.9862 26345TIP3 H133658 3.298 4.802 22.111 -2.1410 0.1696 1.5625 26345TIP3 H233659 3.183 4.743 22.033 -0.2421 -0.2453 -1.0373 26346TIP3 OH233660 6.076 10.744 21.939 -0.1286 -0.7431 1.0546 26346TIP3 H133661 6.012 10.801 21.981 0.6790 0.0629 1.1989 26346TIP3 H233662 6.103 10.791 21.860 0.5177 -0.9337 1.1527 26347TIP3 OH233663 7.085 8.130 20.553 -0.0698 0.3536 0.5794 26347TIP3 H133664 7.001 8.166 20.579 0.4438 2.0935 -0.0475 26347TIP3 H233665 7.142 8.144 20.628 -0.4555 -1.3630 1.2292 26348TIP3 OH233666 4.876 0.755 22.220 0.5111 -0.0833 0.8620 26348TIP3 H133667 4.908 0.844 22.214 3.2973 -1.0955 -1.4486 26348TIP3 H233668 4.793 0.756 22.172 0.7869 1.1322 0.3800 26349TIP3 OH233669 11.306 2.750 3.377 -0.1423 0.3474 0.3534 26349TIP3 H133670 11.385 2.802 3.365 -0.7438 1.1595 -0.1255 26349TIP3 H233671 11.234 2.812 3.368 -0.9261 -0.7151 -1.3567 26350TIP3 OH233672 1.351 6.663 19.524 0.5329 0.2175 -0.3560 26350TIP3 H133673 1.311 6.721 19.459 0.4738 2.0366 1.2148 26350TIP3 H233674 1.370 6.582 19.476 1.7583 1.9362 -2.9506 26351TIP3 OH233675 11.112 7.846 2.417 -0.6958 -0.4507 0.2806 26351TIP3 H133676 11.182 7.890 2.465 0.4066 -1.4748 -0.3253 26351TIP3 H233677 11.092 7.768 2.469 0.3129 -1.4212 -0.7271 26352TIP3 OH233678 11.145 0.650 3.517 0.2223 0.0487 -0.1410 26352TIP3 H133679 11.110 0.677 3.432 2.6637 -0.2699 -1.3368 26352TIP3 H233680 11.125 0.723 3.576 -1.2123 0.4181 -1.0282 26353TIP3 OH233681 7.415 6.030 19.483 -0.1806 0.2209 0.0715 26353TIP3 H133682 7.438 5.986 19.565 0.5900 1.2765 0.4472 26353TIP3 H233683 7.438 6.122 19.498 -2.4666 0.9438 -0.3943 26354TIP3 OH233684 1.668 9.191 19.168 -0.0208 -0.2814 0.5733 26354TIP3 H133685 1.674 9.212 19.075 1.1001 -3.1889 -0.1152 26354TIP3 H233686 1.751 9.220 19.205 -0.0189 -0.1153 0.4370 26355TIP3 OH233687 4.709 0.413 19.921 -0.8644 -0.9579 -0.6723 26355TIP3 H133688 4.705 0.491 19.866 1.5420 -2.0689 -2.6037 26355TIP3 H233689 4.689 0.445 20.009 2.6688 2.4722 -0.8424 26356TIP3 OH233690 8.295 1.013 21.207 0.2721 -0.1034 0.3350 26356TIP3 H133691 8.214 0.965 21.192 -0.1223 0.9520 -1.0933 26356TIP3 H233692 8.364 0.955 21.175 -0.0669 -0.3446 0.0350 26357TIP3 OH233693 5.413 0.036 0.603 -0.1871 -0.1317 0.3935 26357TIP3 H133694 5.332 0.086 0.593 0.2569 0.3236 -1.3991 26357TIP3 H233695 5.390 -0.036 0.661 -2.4816 -1.2153 -1.6683 26358TIP3 OH233696 3.216 7.041 3.808 0.6248 -0.2770 -0.1018 26358TIP3 H133697 3.227 6.982 3.883 1.2143 0.8014 0.6777 26358TIP3 H233698 3.302 7.079 3.795 -0.2372 2.2935 1.0083 26359TIP3 OH233699 11.023 11.298 21.397 -0.4328 -0.2835 -0.3535 26359TIP3 H133700 11.042 11.392 21.407 -1.6443 -0.0536 -0.0823 26359TIP3 H233701 11.011 11.286 21.303 -1.5463 0.1160 -0.2837 26360TIP3 OH233702 11.138 7.889 0.549 0.1293 0.4065 0.1300 26360TIP3 H133703 11.064 7.870 0.607 -0.3300 1.5859 -0.0448 26360TIP3 H233704 11.129 7.827 0.477 -1.1681 1.0471 -0.2877 26361TIP3 OH233705 4.781 6.278 2.982 0.2421 0.2266 0.4011 26361TIP3 H133706 4.687 6.292 2.989 0.5052 1.7549 1.5409 26361TIP3 H233707 4.800 6.290 2.889 -0.8689 -1.6861 -0.1124 26362TIP3 OH233708 11.327 1.349 3.980 0.1427 0.1162 0.3555 26362TIP3 H133709 11.243 1.371 4.020 0.0499 0.0954 0.1682 26362TIP3 H233710 11.341 1.257 4.000 -0.6883 -0.3433 -1.0926 26363TIP3 OH233711 10.796 1.897 3.184 0.0255 -0.1898 0.1798 26363TIP3 H133712 10.891 1.905 3.175 0.0010 1.8514 1.2957 26363TIP3 H233713 10.765 1.886 3.094 1.1220 2.0807 -0.5606 26364TIP3 OH233714 7.689 2.362 22.415 -0.3156 0.0268 0.0801 26364TIP3 H133715 7.736 2.352 22.332 -0.4769 -0.7079 0.0716 26364TIP3 H233716 7.609 2.310 22.404 0.1133 -0.8713 1.0410 26365TIP3 OH233717 5.061 0.985 2.137 0.1457 0.2746 -0.2975 26365TIP3 H133718 5.052 0.932 2.217 -0.6650 -1.3568 -1.4082 26365TIP3 H233719 5.153 0.977 2.113 -0.1837 -1.6628 -1.0771 26366TIP3 OH233720 2.003 9.523 19.678 0.3541 -0.0896 0.7261 26366TIP3 H133721 1.917 9.552 19.707 0.1296 -0.2209 0.2111 26366TIP3 H233722 2.052 9.603 19.662 -0.3643 0.0668 -0.9978 26367TIP3 OH233723 7.258 2.824 21.552 0.2553 0.6756 0.2661 26367TIP3 H133724 7.226 2.913 21.569 1.2673 0.9679 0.7419 26367TIP3 H233725 7.295 2.828 21.465 0.6378 0.8226 0.4334 26368TIP3 OH233726 4.813 4.416 21.310 0.1498 0.2813 -0.3063 26368TIP3 H133727 4.811 4.487 21.247 1.8261 0.6896 0.0670 26368TIP3 H233728 4.857 4.344 21.265 1.7939 0.7328 0.4954 26369TIP3 OH233729 7.202 7.795 22.447 -0.1489 0.0445 -0.2119 26369TIP3 H133730 7.205 7.700 22.456 -0.2496 -0.2782 -2.8141 26369TIP3 H233731 7.109 7.816 22.442 -0.0981 0.1339 -0.8052 26370TIP3 OH233732 10.149 11.297 2.526 0.1912 -0.0172 1.2046 26370TIP3 H133733 10.065 11.258 2.550 0.2533 -0.6765 0.3941 26370TIP3 H233734 10.141 11.389 2.552 -1.4400 0.3627 -0.3848 26371TIP3 OH233735 1.395 3.091 1.696 -0.7103 0.2564 0.3894 26371TIP3 H133736 1.432 3.050 1.775 1.0609 1.9237 0.4924 26371TIP3 H233737 1.410 3.028 1.626 1.6923 0.5217 0.6010 26372TIP3 OH233738 1.075 5.434 0.684 0.3581 0.1662 0.5974 26372TIP3 H133739 1.097 5.472 0.599 -2.9813 -0.3910 -0.6393 26372TIP3 H233740 1.032 5.351 0.664 2.2279 -1.5417 3.0221 26373TIP3 OH233741 0.668 8.317 2.774 0.1866 -0.0212 -0.4384 26373TIP3 H133742 0.655 8.401 2.729 -1.4747 -1.0983 -2.0914 26373TIP3 H233743 0.760 8.295 2.757 0.0583 0.4320 -1.8644 26374TIP3 OH233744 5.279 9.478 1.400 0.5602 0.1834 -0.6166 26374TIP3 H133745 5.198 9.444 1.439 0.2442 0.2501 -1.1960 26374TIP3 H233746 5.347 9.459 1.464 -0.0743 1.0189 0.3289 26375TIP3 OH233747 10.461 2.800 20.724 0.2707 -0.0590 -0.4848 26375TIP3 H133748 10.525 2.756 20.668 3.0142 0.0283 2.2952 26375TIP3 H233749 10.436 2.733 20.789 -1.6566 0.2678 -0.8132 26376TIP3 OH233750 10.700 8.852 21.483 0.1541 0.4430 -0.1176 26376TIP3 H133751 10.765 8.917 21.512 0.8463 -0.2896 -0.0066 26376TIP3 H233752 10.750 8.787 21.435 -0.8177 0.9830 -1.9386 26377TIP3 OH233753 3.072 5.701 20.939 0.4138 -0.4102 -0.3253 26377TIP3 H133754 3.160 5.672 20.966 -0.0428 -0.1796 1.5344 26377TIP3 H233755 3.048 5.767 21.003 -1.5381 -1.2026 -0.1845 26378TIP3 OH233756 5.621 8.381 19.432 0.7363 0.4207 -0.5536 26378TIP3 H133757 5.628 8.455 19.372 1.0801 -0.6431 -1.8581 26378TIP3 H233758 5.638 8.419 19.519 1.2364 1.8038 -1.2280 26379TIP3 OH233759 8.717 3.159 4.037 -0.2189 -0.0449 -0.7866 26379TIP3 H133760 8.672 3.083 4.001 -0.0795 -1.4470 1.7585 26379TIP3 H233761 8.809 3.146 4.013 -0.4630 0.3805 -2.0128 26380TIP3 OH233762 5.099 3.532 21.338 0.0214 -0.0770 -0.1583 26380TIP3 H133763 5.011 3.566 21.349 0.3057 0.2510 1.2397 26380TIP3 H233764 5.103 3.455 21.394 0.7926 0.2445 0.2411 26381TIP3 OH233765 2.138 6.288 2.751 -0.2190 0.4735 0.1268 26381TIP3 H133766 2.217 6.334 2.722 1.1264 -0.1307 2.5329 26381TIP3 H233767 2.091 6.352 2.804 0.5493 -0.1841 1.6749 26382TIP3 OH233768 9.881 0.674 1.768 -0.2230 0.5437 -0.0253 26382TIP3 H133769 9.876 0.760 1.725 -1.7758 0.2385 -0.5157 26382TIP3 H233770 9.938 0.622 1.711 -1.0582 0.5921 -0.9203 26383TIP3 OH233771 0.966 3.029 2.308 0.1056 0.2360 0.2248 26383TIP3 H133772 1.054 2.999 2.283 -0.2890 -0.0865 -0.8091 26383TIP3 H233773 0.950 2.987 2.393 1.6063 1.6141 1.2521 26384TIP3 OH233774 3.627 3.665 1.936 0.2068 0.2848 0.0757 26384TIP3 H133775 3.687 3.597 1.905 -1.7999 -2.0046 0.8264 26384TIP3 H233776 3.578 3.691 1.858 1.7421 1.7809 -0.4369 26385TIP3 OH233777 1.126 0.273 2.760 -0.1317 -0.0512 -0.2561 26385TIP3 H133778 1.091 0.322 2.686 -1.2180 -0.4823 -0.0401 26385TIP3 H233779 1.063 0.289 2.831 1.0566 0.6356 0.6889 26386TIP3 OH233780 1.409 6.436 19.093 0.0893 -0.3550 0.0902 26386TIP3 H133781 1.503 6.429 19.077 0.3962 0.3616 1.4592 26386TIP3 H233782 1.401 6.448 19.187 -1.4444 -1.3897 0.1379 26387TIP3 OH233783 1.338 2.637 2.243 0.0403 -0.0317 -0.2229 26387TIP3 H133784 1.375 2.605 2.160 1.5774 1.1632 -0.0481 26387TIP3 H233785 1.408 2.624 2.307 -0.8531 -0.2214 0.7433 26388TIP3 OH233786 7.205 1.395 3.815 -0.3602 -0.2290 -0.0311 26388TIP3 H133787 7.127 1.436 3.851 -0.4740 -1.1370 0.7812 26388TIP3 H233788 7.277 1.425 3.871 -0.0923 0.6753 -0.8279 26389TIP3 OH233789 2.286 2.938 0.728 0.6713 0.5526 -0.1772 26389TIP3 H133790 2.352 2.968 0.791 -0.3504 1.8271 0.3252 26389TIP3 H233791 2.209 2.992 0.746 0.0493 0.3242 -1.9316 26390TIP3 OH233792 7.952 7.997 19.331 0.1918 0.4904 -0.4953 26390TIP3 H133793 7.909 8.066 19.380 0.3563 -1.0802 2.0446 26390TIP3 H233794 8.003 7.948 19.396 0.4137 -1.7714 -2.2062 26391TIP3 OH233795 8.320 9.886 21.529 0.7290 -0.1692 -0.0980 26391TIP3 H133796 8.377 9.904 21.603 0.7377 -0.9930 0.1099 26391TIP3 H233797 8.326 9.964 21.474 -0.1190 0.9142 1.2815 26392TIP3 OH233798 8.871 5.148 19.203 0.4200 0.2457 -0.1420 26392TIP3 H133799 8.781 5.169 19.228 0.6224 1.1058 -0.1185 26392TIP3 H233800 8.863 5.113 19.114 -0.0761 -0.9250 0.3455 26393TIP3 OH233801 10.570 6.088 20.289 0.0473 -0.3888 -0.0877 26393TIP3 H133802 10.509 6.082 20.363 -2.2305 3.2805 -1.3995 26393TIP3 H233803 10.525 6.046 20.216 0.1073 0.2635 -0.5100 26394TIP3 OH233804 1.711 11.183 0.999 -0.3126 0.2321 0.4742 26394TIP3 H133805 1.711 11.274 0.969 0.0576 0.2539 0.5384 26394TIP3 H233806 1.683 11.188 1.090 -0.5177 0.2574 0.4118 26395TIP3 OH233807 1.665 8.596 2.757 0.0526 0.3710 0.5633 26395TIP3 H133808 1.732 8.574 2.822 1.4420 0.0337 -0.9222 26395TIP3 H233809 1.659 8.691 2.761 0.2388 0.3638 1.0816 26396TIP3 OH233810 9.762 11.227 22.052 0.3504 -0.6837 -0.2819 26396TIP3 H133811 9.709 11.305 22.037 1.1205 -0.1046 -0.0309 26396TIP3 H233812 9.737 11.197 22.139 -2.0181 -2.3875 -1.4298 26397TIP3 OH233813 4.775 0.104 20.814 -0.4930 -0.3951 -0.3273 26397TIP3 H133814 4.708 0.105 20.745 -0.7957 1.0088 -0.0334 26397TIP3 H233815 4.832 0.177 20.793 0.2344 -0.8238 0.1414 26398TIP3 OH233816 10.904 4.890 20.980 -0.0955 0.5827 0.4741 26398TIP3 H133817 10.966 4.864 21.049 -0.1526 1.0785 0.7200 26398TIP3 H233818 10.852 4.811 20.963 -0.7123 0.7037 1.6784 26399TIP3 OH233819 6.583 6.958 20.209 0.0070 -0.1502 0.3581 26399TIP3 H133820 6.524 6.898 20.163 0.3024 0.3573 -0.7123 26399TIP3 H233821 6.552 7.045 20.185 0.9439 0.1240 0.0952 26400TIP3 OH233822 4.558 3.533 2.527 0.3909 0.2417 0.7488 26400TIP3 H133823 4.487 3.558 2.468 -0.0276 -1.1658 0.6258 26400TIP3 H233824 4.515 3.504 2.607 0.8260 -0.3428 0.7825 26401TIP3 OH233825 11.222 2.019 20.766 0.0783 -0.0487 -0.1094 26401TIP3 H133826 11.194 1.941 20.814 1.4458 -0.4674 0.0480 26401TIP3 H233827 11.289 1.987 20.705 0.8425 1.0366 0.1305 26402TIP3 OH233828 10.072 1.105 21.468 0.8352 0.5875 -0.1374 26402TIP3 H133829 10.092 1.137 21.379 -0.3597 -0.4949 -0.8266 26402TIP3 H233830 10.006 1.165 21.501 -1.5273 -1.1161 -1.4935 26403TIP3 OH233831 0.881 5.546 22.478 -0.2151 0.3042 -0.3830 26403TIP3 H133832 0.883 5.510 22.389 1.2396 0.1523 -0.3205 26403TIP3 H233833 0.964 5.593 22.486 -0.4762 0.5946 0.7848 26404TIP3 OH233834 11.120 2.695 1.427 -0.2680 0.2049 -0.8168 26404TIP3 H133835 11.026 2.709 1.413 -0.4564 1.1333 1.0194 26404TIP3 H233836 11.160 2.708 1.341 -1.7729 0.2328 -1.5415 26405TIP3 OH233837 6.608 4.139 3.695 0.2156 -0.6755 -0.4585 26405TIP3 H133838 6.578 4.125 3.785 1.2069 -1.2224 -0.1961 26405TIP3 H233839 6.533 4.177 3.650 -0.5325 -1.0904 0.4148 26406TIP3 OH233840 0.931 7.948 1.948 0.0632 0.1909 -0.4247 26406TIP3 H133841 0.901 7.875 2.002 0.1836 -0.5980 -1.4219 26406TIP3 H233842 1.016 7.972 1.985 -0.4541 0.5413 0.5781 26407TIP3 OH233843 3.615 10.820 2.973 0.1000 0.0622 -0.0554 26407TIP3 H133844 3.563 10.844 2.896 0.2277 1.6820 0.3311 26407TIP3 H233845 3.571 10.864 3.045 1.5148 0.7389 0.4113 26408TIP3 OH233846 3.688 10.150 20.803 0.7421 -0.1579 0.4132 26408TIP3 H133847 3.740 10.152 20.883 0.3664 -0.8609 0.6779 26408TIP3 H233848 3.695 10.059 20.772 -0.0744 -0.1849 0.2868 26409TIP3 OH233849 3.953 6.296 1.708 0.2264 -0.5543 0.8774 26409TIP3 H133850 3.871 6.332 1.740 -0.2872 -0.6062 -0.3268 26409TIP3 H233851 4.009 6.372 1.693 -0.2501 -0.3597 -0.0080 26410TIP3 OH233852 1.485 0.119 19.149 -0.2166 0.0799 0.2894 26410TIP3 H133853 1.521 0.057 19.086 -0.5587 1.9721 -1.8781 26410TIP3 H233854 1.409 0.073 19.186 0.6224 -1.4843 0.1720 26411TIP3 OH233855 6.489 7.315 21.940 1.0517 0.5069 -0.4908 26411TIP3 H133856 6.556 7.324 22.007 3.4442 -0.1667 -2.6270 26411TIP3 H233857 6.487 7.400 21.896 -1.4598 1.3957 1.1267 26412TIP3 OH233858 2.275 8.302 21.680 0.1465 -0.1087 0.0315 26412TIP3 H133859 2.194 8.254 21.665 1.0792 -1.3846 -1.1125 26412TIP3 H233860 2.272 8.376 21.619 -1.4462 1.6071 2.0286 26413TIP3 OH233861 3.326 11.355 19.560 -0.1466 0.4518 -0.1346 26413TIP3 H133862 3.420 11.347 19.541 0.1239 0.7623 0.9531 26413TIP3 H233863 3.305 11.446 19.538 0.3398 1.0363 1.6011 26414TIP3 OH233864 5.633 1.934 1.019 0.1932 -0.1240 -0.0422 26414TIP3 H133865 5.580 1.862 1.053 0.2498 0.4978 1.3958 26414TIP3 H233866 5.587 1.961 0.939 0.3313 -1.9240 -0.7792 26415TIP3 OH233867 7.525 7.115 22.378 0.3085 -0.2007 0.5846 26415TIP3 H133868 7.598 7.111 22.441 -0.5778 -0.2379 1.6530 26415TIP3 H233869 7.565 7.095 22.294 1.4784 -0.5806 1.1986 26416TIP3 OH233870 1.610 6.766 20.373 -0.1298 -0.3082 0.0012 26416TIP3 H133871 1.659 6.725 20.301 -0.4100 1.8177 -1.5260 26416TIP3 H233872 1.676 6.818 20.419 -0.4434 0.6238 -0.5578 26417TIP3 OH233873 8.683 6.202 21.557 0.5886 -0.5733 0.5403 26417TIP3 H133874 8.706 6.294 21.548 -0.2927 -0.3464 0.4550 26417TIP3 H233875 8.745 6.167 21.621 0.1565 0.3840 1.5197 26418TIP3 OH233876 5.532 7.971 22.418 0.5629 -0.3634 -0.6094 26418TIP3 H133877 5.557 7.913 22.490 1.1642 1.0515 0.3654 26418TIP3 H233878 5.440 7.949 22.401 -0.2107 0.5962 1.9513 26419TIP3 OH233879 10.753 11.146 1.014 0.0211 -0.1600 -0.5042 26419TIP3 H133880 10.772 11.193 1.095 2.2407 -1.9439 0.0964 26419TIP3 H233881 10.678 11.090 1.035 1.6374 -1.8986 0.9311 26420TIP3 OH233882 10.585 5.577 0.885 0.4301 -0.3710 0.5410 26420TIP3 H133883 10.514 5.553 0.945 0.1174 0.3449 0.4723 26420TIP3 H233884 10.589 5.673 0.890 0.4381 -0.3027 -0.5351 26421TIP3 OH233885 5.608 1.630 2.644 -0.2359 -0.4100 -0.3372 26421TIP3 H133886 5.633 1.634 2.551 -0.1334 -0.8857 -0.3309 26421TIP3 H233887 5.519 1.596 2.644 -2.1031 3.8385 -0.5422 26422TIP3 OH233888 6.463 6.167 1.530 0.2961 -0.2703 -0.2057 26422TIP3 H133889 6.481 6.232 1.461 -0.6130 -0.1269 -0.3227 26422TIP3 H233890 6.442 6.087 1.482 -1.3293 0.0850 -0.1535 26423TIP3 OH233891 10.323 2.293 20.187 0.1752 0.5786 -0.0873 26423TIP3 H133892 10.239 2.275 20.145 0.6645 1.4315 -1.4863 26423TIP3 H233893 10.300 2.313 20.278 -0.9900 -0.5132 -0.1162 26424TIP3 OH233894 0.792 2.506 2.591 0.0295 -0.4160 0.6486 26424TIP3 H133895 0.812 2.577 2.653 0.3071 0.0789 0.0065 26424TIP3 H233896 0.807 2.545 2.505 -2.5883 -0.3312 0.1347 26425TIP3 OH233897 8.788 2.876 2.181 -0.1358 0.0436 -0.2833 26425TIP3 H133898 8.757 2.919 2.260 0.4139 0.0831 -0.0872 26425TIP3 H233899 8.771 2.783 2.195 0.5264 -0.0178 0.1459 26426TIP3 OH233900 0.717 7.391 0.187 0.1550 0.1091 0.2475 26426TIP3 H133901 0.746 7.474 0.226 0.7160 -0.2172 0.5303 26426TIP3 H233902 0.783 7.372 0.120 0.1740 -0.2388 0.3617 26427TIP3 OH233903 3.229 0.043 2.578 0.3115 0.2712 -0.4182 26427TIP3 H133904 3.140 0.077 2.568 0.2694 0.6786 1.0909 26427TIP3 H233905 3.218 -0.050 2.598 0.2154 0.3386 -0.1546 26428TIP3 OH233906 9.944 3.884 2.598 -0.3419 -0.6308 0.0396 26428TIP3 H133907 9.871 3.829 2.570 -1.0085 0.2016 0.1311 26428TIP3 H233908 9.980 3.919 2.516 1.7840 -3.2530 -0.2798 26429TIP3 OH233909 9.931 5.076 0.858 -0.1298 0.2714 0.4195 26429TIP3 H133910 9.897 5.165 0.859 -3.2078 -0.7859 -0.0785 26429TIP3 H233911 9.956 5.058 0.949 -0.0104 1.4236 0.6275 26430TIP3 OH233912 10.919 8.679 22.415 0.0955 0.5919 0.5185 26430TIP3 H133913 10.973 8.616 22.366 -1.0830 -1.0092 1.1811 26430TIP3 H233914 10.868 8.724 22.348 -0.2874 -0.3910 0.1306 26431TIP3 OH233915 11.504 11.296 3.511 0.2927 -0.1100 -0.2361 26431TIP3 H133916 11.513 11.370 3.572 2.9318 -0.0737 -0.5428 26431TIP3 H233917 11.543 11.222 3.557 -1.1036 -1.0218 -0.4655 26432TIP3 OH233918 0.947 8.198 3.372 0.4604 0.3016 -0.5127 26432TIP3 H133919 0.878 8.264 3.372 0.4210 0.2638 -0.2340 26432TIP3 H233920 0.957 8.173 3.465 0.3768 -0.1805 -0.6282 26433TIP3 OH233921 6.960 2.373 2.494 -0.4088 0.5231 0.0193 26433TIP3 H133922 7.045 2.332 2.479 -0.6130 0.1504 -0.1419 26433TIP3 H233923 6.925 2.388 2.407 -1.4507 -1.3352 0.0754 26434TIP3 OH233924 5.571 5.880 22.140 -0.4401 -0.2817 0.2727 26434TIP3 H133925 5.542 5.963 22.102 -0.8061 -0.2353 0.6429 26434TIP3 H233926 5.529 5.813 22.087 0.8426 -0.2566 -0.8036 26435TIP3 OH233927 7.589 11.159 1.861 0.1673 -0.1092 0.2859 26435TIP3 H133928 7.563 11.192 1.947 -3.6597 -1.4085 -0.1926 26435TIP3 H233929 7.623 11.072 1.878 0.9079 0.2372 0.6075 26436TIP3 OH233930 2.551 0.985 0.278 0.4213 -0.4072 0.5595 26436TIP3 H133931 2.643 0.989 0.303 0.6999 0.7449 -0.5484 26436TIP3 H233932 2.524 0.895 0.299 1.6729 -0.6381 1.2597 26437TIP3 OH233933 4.013 5.017 2.578 0.8530 -0.0650 -0.3900 26437TIP3 H133934 3.962 4.998 2.657 0.0538 0.8139 -0.6716 26437TIP3 H233935 4.104 5.009 2.606 0.6528 -3.3845 -0.2883 26438TIP3 OH233936 2.283 4.237 1.743 -0.1322 -0.6799 -0.1268 26438TIP3 H133937 2.236 4.293 1.681 -0.0139 -1.3382 -0.8222 26438TIP3 H233938 2.298 4.155 1.695 0.3658 -1.0327 0.6156 26439TIP3 OH233939 10.854 1.988 20.486 0.2882 0.2721 0.2967 26439TIP3 H133940 10.900 2.016 20.407 -2.8675 1.5832 -1.2335 26439TIP3 H233941 10.808 1.909 20.460 0.9772 -0.5688 1.5487 26440TIP3 OH233942 8.043 7.812 3.733 0.1686 -0.2836 -0.2710 26440TIP3 H133943 8.113 7.748 3.718 -0.7013 -1.6748 1.2802 26440TIP3 H233944 7.968 7.777 3.685 0.1409 0.4975 -0.8175 26441TIP3 OH233945 4.652 1.829 3.915 -0.5369 -0.3112 0.2414 26441TIP3 H133946 4.687 1.743 3.937 1.6402 0.1253 -1.2045 26441TIP3 H233947 4.588 1.811 3.845 1.8006 -0.6392 -1.9564 26442TIP3 OH233948 6.421 9.383 0.274 0.3050 0.1426 -0.5289 26442TIP3 H133949 6.419 9.419 0.363 1.6020 -1.7625 0.3499 26442TIP3 H233950 6.337 9.338 0.265 1.4396 -2.5920 1.1596 26443TIP3 OH233951 4.008 11.590 2.132 -0.7917 -0.1788 -0.7467 26443TIP3 H133952 3.998 11.589 2.036 -1.6220 -1.9214 -0.6900 26443TIP3 H233953 4.024 11.499 2.155 -1.6725 0.0371 0.8753 26444TIP3 OH233954 1.657 3.082 0.982 0.1973 -0.0586 -0.0573 26444TIP3 H133955 1.691 3.004 0.939 -0.1767 -0.4052 0.2641 26444TIP3 H233956 1.567 3.089 0.952 0.0071 -0.1646 0.4731 26445TIP3 OH233957 5.391 1.208 4.031 0.1214 0.7023 -0.2355 26445TIP3 H133958 5.383 1.300 4.056 3.6380 1.1488 -0.1936 26445TIP3 H233959 5.445 1.209 3.952 0.0964 -1.2993 -0.3399 26446TIP3 OH233960 1.795 11.356 1.252 0.8268 -0.3247 0.3554 26446TIP3 H133961 1.812 11.441 1.292 2.6441 -0.7510 0.6004 26446TIP3 H233962 1.861 11.349 1.183 -0.9427 -0.4769 -1.4115 26447TIP3 OH233963 5.811 2.797 1.377 -0.3100 0.2992 0.2567 26447TIP3 H133964 5.728 2.766 1.413 -0.9834 1.3557 -0.3193 26447TIP3 H233965 5.797 2.891 1.361 1.5730 0.9218 1.7766 26448TIP3 OH233966 9.314 3.610 1.085 -0.0937 0.1972 -0.0831 26448TIP3 H133967 9.282 3.525 1.117 -0.4660 0.8796 1.4727 26448TIP3 H233968 9.377 3.587 1.017 -0.0514 -1.3423 0.4198 26449TIP3 OH233969 4.236 11.091 22.338 -0.0424 0.7933 0.4203 26449TIP3 H133970 4.230 11.121 22.429 -0.0441 2.3673 -0.0662 26449TIP3 H233971 4.183 11.154 22.289 0.6845 0.4819 -0.7912 26450TIP3 OH233972 6.482 4.099 3.377 -0.4296 -0.1200 0.2008 26450TIP3 H133973 6.403 4.136 3.415 -0.6549 -2.3842 2.1713 26450TIP3 H233974 6.455 4.013 3.344 0.4523 0.5430 -2.5562 26451TIP3 OH233975 5.422 11.213 22.369 -0.0747 -0.1521 -0.2482 26451TIP3 H133976 5.427 11.119 22.384 -0.4429 -0.9032 -3.9500 26451TIP3 H233977 5.363 11.222 22.294 0.3148 3.0110 -0.2911 26452TIP3 OH233978 2.916 7.337 18.952 0.3013 -0.4336 0.2505 26452TIP3 H133979 2.879 7.422 18.974 2.2114 0.8757 -1.2132 26452TIP3 H233980 2.876 7.314 18.868 1.1082 -0.0742 -0.2463 26453TIP3 OH233981 9.086 9.289 22.512 0.1512 0.0131 -0.5500 26453TIP3 H133982 8.991 9.298 22.519 -0.1281 -1.5533 -1.8480 26453TIP3 H233983 9.103 9.288 22.418 1.3512 -0.5537 -0.3427 26454TIP3 OH233984 11.399 2.711 19.084 -0.0713 0.1383 -0.2447 26454TIP3 H133985 11.391 2.801 19.115 -0.6541 0.3902 -1.1205 26454TIP3 H233986 11.485 2.707 19.042 0.7376 -0.2107 1.3500 26455TIP3 OH233987 5.572 4.724 20.169 0.4110 -0.5224 0.2514 26455TIP3 H133988 5.634 4.771 20.226 0.5243 -0.5924 0.1852 26455TIP3 H233989 5.626 4.690 20.098 0.0961 0.5829 -0.5402 26456TIP3 OH233990 9.610 0.497 1.582 0.7555 0.5214 0.0117 26456TIP3 H133991 9.617 0.564 1.649 1.6940 0.7871 -0.3297 26456TIP3 H233992 9.610 0.414 1.631 -0.6313 0.7645 0.4426 26457TIP3 OH233993 3.076 2.831 2.163 0.0689 -0.8122 0.1268 26457TIP3 H133994 3.016 2.888 2.209 -0.0608 -0.8756 0.0379 26457TIP3 H233995 3.046 2.832 2.072 0.3308 -0.6765 0.0409 26458TIP3 OH233996 0.869 5.399 20.050 -0.1454 -0.5711 0.0538 26458TIP3 H133997 0.959 5.365 20.049 0.1081 0.0914 -0.0679 26458TIP3 H233998 0.837 5.382 19.961 -0.1713 -0.8751 0.1189 26459TIP3 OH233999 3.623 8.960 2.745 0.3048 -0.0713 -0.0387 26459TIP3 H134000 3.707 9.003 2.730 0.0802 0.6257 0.6416 26459TIP3 H234001 3.563 9.031 2.767 -0.8326 -0.3679 -1.8820 26460TIP3 OH234002 6.801 5.749 3.199 -0.2000 0.1955 -0.3057 26460TIP3 H134003 6.842 5.697 3.131 -0.7937 -1.4211 0.5270 26460TIP3 H234004 6.732 5.798 3.154 0.6043 0.5851 -1.1573 26461TIP3 OH234005 4.880 1.263 19.926 -0.1938 0.4255 -0.1188 26461TIP3 H134006 4.802 1.284 19.874 -0.4561 -2.3134 -0.9967 26461TIP3 H234007 4.851 1.271 20.017 -1.4479 -0.2739 -0.4334 26462TIP3 OH234008 3.862 0.437 0.779 0.1859 0.4746 0.9083 26462TIP3 H134009 3.778 0.391 0.787 -0.2632 0.8988 -1.0529 26462TIP3 H234010 3.866 0.466 0.688 2.3186 0.7715 1.0361 26463TIP3 OH234011 8.617 3.500 2.654 -0.6424 0.2854 0.3914 26463TIP3 H134012 8.707 3.480 2.678 -0.9423 -1.5447 0.1933 26463TIP3 H234013 8.572 3.511 2.738 -0.5117 -0.2553 0.5389 26464TIP3 OH234014 2.690 5.027 0.698 -0.2794 0.4842 -0.2577 26464TIP3 H134015 2.637 4.976 0.637 -0.3475 -0.1710 0.3401 26464TIP3 H234016 2.633 5.098 0.726 -1.0007 -0.4250 0.6698 26465TIP3 OH234017 7.832 11.245 3.357 0.6817 -0.1111 -0.4268 26465TIP3 H134018 7.866 11.199 3.280 0.0239 0.7768 -1.2704 26465TIP3 H234019 7.874 11.331 3.354 1.1844 -0.3046 0.6098 26466TIP3 OH234020 8.271 7.509 1.821 -0.5235 0.1863 0.1463 26466TIP3 H134021 8.337 7.576 1.804 -0.5797 0.3697 0.6263 26466TIP3 H234022 8.207 7.521 1.750 -1.0086 1.2670 0.7245 26467TIP3 OH234023 4.928 4.193 21.187 0.0216 0.0001 0.4413 26467TIP3 H134024 4.991 4.181 21.115 0.0568 0.8965 0.3136 26467TIP3 H234025 4.906 4.104 21.213 0.0711 -0.3491 -0.6324 26468TIP3 OH234026 11.209 4.413 18.431 -0.6114 0.0507 0.5034 26468TIP3 H134027 11.251 4.458 18.358 -1.9042 1.3846 0.5475 26468TIP3 H234028 11.275 4.349 18.460 0.6733 0.8299 -0.5571 26469TIP3 OH234029 11.498 1.476 1.850 0.4324 -0.1547 0.0680 26469TIP3 H134030 11.443 1.398 1.849 -2.8834 1.9389 -1.0776 26469TIP3 H234031 11.484 1.515 1.937 -0.2627 0.5750 -0.3541 26470TIP3 OH234032 10.476 1.097 1.387 0.2121 0.2930 -0.0886 26470TIP3 H134033 10.406 1.050 1.433 -0.5829 1.1980 -0.3362 26470TIP3 H234034 10.546 1.105 1.452 0.1819 -0.8021 0.0994 26471TIP3 OH234035 3.028 7.463 1.411 -0.0622 -0.4615 0.3121 26471TIP3 H134036 3.093 7.534 1.407 -0.7259 0.2028 1.1094 26471TIP3 H234037 3.044 7.420 1.495 -0.9831 0.0318 0.7475 26472TIP3 OH234038 1.554 10.245 22.439 0.3883 0.0682 -0.1918 26472TIP3 H134039 1.609 10.267 22.364 1.9143 -0.9216 0.5865 26472TIP3 H234040 1.483 10.310 22.437 1.4713 1.2646 -1.3405 26473TIP3 OH234041 4.219 5.473 3.195 -0.4409 -0.2510 -0.3526 26473TIP3 H134042 4.301 5.443 3.234 0.6382 1.8444 -0.8598 26473TIP3 H234043 4.154 5.462 3.265 0.1967 -2.0777 0.0069 26474TIP3 OH234044 3.909 2.045 0.517 0.2431 -0.5634 0.8338 26474TIP3 H134045 3.963 2.095 0.578 -1.1164 0.8775 0.9258 26474TIP3 H234046 3.834 2.102 0.500 0.2950 -1.1261 -1.7544 26475TIP3 OH234047 11.153 3.019 19.369 -0.7694 -0.0344 0.9296 26475TIP3 H134048 11.148 2.975 19.454 -2.4906 0.1877 0.9736 26475TIP3 H234049 11.069 3.064 19.359 -0.8709 -0.5599 -1.1641 26476TIP3 OH234050 10.141 8.458 21.794 0.8432 -0.1483 0.3034 26476TIP3 H134051 10.196 8.531 21.821 -0.5703 1.3143 -0.5674 26476TIP3 H234052 10.052 8.484 21.818 0.3503 -1.8707 0.5214 26477TIP3 OH234053 5.394 9.409 2.066 0.1912 0.2029 -1.1431 26477TIP3 H134054 5.326 9.343 2.056 -0.0101 0.3349 -0.6633 26477TIP3 H234055 5.355 9.476 2.121 1.2261 -0.4858 0.5225 26478TIP3 OH234056 6.252 8.739 2.837 -0.3251 -0.2568 0.1331 26478TIP3 H134057 6.338 8.708 2.868 -0.8627 -1.9694 0.0534 26478TIP3 H234058 6.190 8.700 2.898 -1.1364 -0.3595 -0.7472 26479TIP3 OH234059 5.365 4.969 2.669 0.3354 -0.4015 -0.1095 26479TIP3 H134060 5.409 4.935 2.591 -1.0416 1.1258 -1.6770 26479TIP3 H234061 5.425 5.035 2.704 1.2886 -1.6203 0.6032 26480TIP3 OH234062 5.980 0.066 1.593 0.2094 -0.6512 0.0168 26480TIP3 H134063 5.962 0.131 1.661 -0.1379 -2.2526 1.5383 26480TIP3 H234064 6.054 0.101 1.544 1.6728 -0.2497 2.3880 26481TIP3 OH234065 2.557 2.034 2.281 0.0503 -0.4371 -0.0371 26481TIP3 H134066 2.480 1.999 2.326 0.6465 -0.7934 0.7492 26481TIP3 H234067 2.578 2.115 2.329 0.7697 -0.8882 0.4375 26482TIP3 OH234068 8.605 4.384 2.266 0.2931 0.2809 -0.0500 26482TIP3 H134069 8.614 4.436 2.346 -0.8763 -2.3372 1.9703 26482TIP3 H234070 8.688 4.396 2.220 0.7717 2.3803 1.2139 26483TIP3 OH234071 5.215 8.483 3.214 0.0173 0.1454 -0.3781 26483TIP3 H134072 5.265 8.444 3.286 0.1167 1.5367 0.3351 26483TIP3 H234073 5.227 8.577 3.225 -2.9359 0.5694 -0.0371 26484TIP3 OH234074 0.766 5.392 0.386 -0.3005 0.3706 0.0691 26484TIP3 H134075 0.707 5.455 0.427 1.0689 1.3769 0.5505 26484TIP3 H234076 0.817 5.356 0.459 0.6390 0.5404 -0.4951 26485TIP3 OH234077 6.341 1.742 3.171 0.3906 0.1197 0.5833 26485TIP3 H134078 6.426 1.723 3.131 0.1011 -0.3500 0.1747 26485TIP3 H234079 6.289 1.781 3.100 -0.3568 -1.3645 0.2588 26486TIP3 OH234080 1.899 6.183 0.570 0.0493 0.1933 -0.8400 26486TIP3 H134081 1.931 6.271 0.588 -1.7331 1.1188 -1.9193 26486TIP3 H234082 1.971 6.125 0.595 0.8791 1.8740 0.8485 26487TIP3 OH234083 8.748 6.074 0.099 -0.4443 0.2637 0.0484 26487TIP3 H134084 8.707 6.114 0.023 0.1625 0.0957 -0.3764 26487TIP3 H234085 8.842 6.082 0.082 -0.3110 -0.7921 0.2453 26488TIP3 OH234086 7.582 10.913 21.124 0.7793 0.1233 -0.2341 26488TIP3 H134087 7.574 10.828 21.167 1.8432 0.1494 0.0371 26488TIP3 H234088 7.523 10.970 21.174 -0.7070 -0.6626 -1.0369 26489TIP3 OH234089 9.974 9.269 21.977 0.2961 -0.1402 0.9749 26489TIP3 H134090 10.069 9.283 21.976 0.5538 -1.7057 -0.2414 26489TIP3 H234091 9.951 9.257 21.885 -0.9972 -0.3483 1.3127 26490TIP3 OH234092 10.180 5.561 3.579 0.1048 -0.5035 0.3066 26490TIP3 H134093 10.212 5.517 3.657 1.1879 0.1395 0.2397 26490TIP3 H234094 10.257 5.601 3.540 -0.8684 1.9867 0.7134 26491TIP3 OH234095 4.222 1.434 1.844 0.3107 -0.0528 0.0093 26491TIP3 H134096 4.259 1.364 1.898 0.8427 -0.8665 -1.3621 26491TIP3 H234097 4.294 1.462 1.788 -0.8053 -0.9656 -2.0096 26492TIP3 OH234098 3.125 2.550 19.573 0.0459 -0.1024 0.0181 26492TIP3 H134099 3.131 2.455 19.562 0.5526 -0.4790 2.6947 26492TIP3 H234100 3.152 2.587 19.489 0.9126 -2.3093 -0.7309 26493TIP3 OH234101 2.124 11.326 0.106 -0.3177 0.3085 0.2231 26493TIP3 H134102 2.148 11.265 0.036 -1.1386 2.0461 -1.6775 26493TIP3 H234103 2.032 11.305 0.125 0.2062 -0.8926 1.6481 26494TIP3 OH234104 11.462 9.515 0.684 0.6713 -0.3662 -0.5935 26494TIP3 H134105 11.553 9.494 0.666 0.9643 -0.3067 0.7318 26494TIP3 H234106 11.456 9.610 0.668 1.1868 -0.1143 0.5806 26495TIP3 OH234107 10.509 5.989 19.594 0.5186 0.1691 0.1058 26495TIP3 H134108 10.508 6.062 19.532 1.3412 0.9307 0.9675 26495TIP3 H234109 10.468 6.023 19.673 0.3010 -0.5200 0.2998 26496TIP3 OH234110 10.206 6.006 0.131 0.6470 0.1360 0.2034 26496TIP3 H134111 10.260 6.040 0.204 0.0848 -1.8424 1.6116 26496TIP3 H234112 10.259 5.936 0.093 -1.0276 -2.1862 1.9329 26497TIP3 OH234113 2.231 4.274 20.555 0.3548 -0.1638 0.0890 26497TIP3 H134114 2.209 4.358 20.597 0.9713 0.7125 -1.2465 26497TIP3 H234115 2.321 4.257 20.580 0.5411 0.0725 -0.4136 26498TIP3 OH234116 3.114 8.179 3.636 -0.5154 0.2521 -0.6115 26498TIP3 H134117 3.131 8.243 3.705 0.2776 -0.1279 -0.4446 26498TIP3 H234118 3.056 8.115 3.677 1.6253 -1.1440 0.4416 26499TIP3 OH234119 5.419 6.032 4.833 0.1356 0.0339 -0.1356 26499TIP3 H134120 5.503 5.986 4.830 0.8455 1.3149 -1.0224 26499TIP3 H234121 5.353 5.964 4.819 0.9129 -1.2060 1.8287 26500TIP3 OH234122 1.286 7.187 2.649 -0.3220 -0.0127 -0.6053 26500TIP3 H134123 1.365 7.204 2.598 0.6716 -1.7330 0.2837 26500TIP3 H234124 1.227 7.144 2.587 0.1843 -0.4650 -0.7823 26501TIP3 OH234125 0.477 1.811 21.167 -0.2546 -0.2971 0.5108 26501TIP3 H134126 0.394 1.821 21.213 -0.4145 0.4051 0.0810 26501TIP3 H234127 0.468 1.729 21.118 -1.1444 0.3383 -0.4264 26502TIP3 OH234128 3.876 9.308 2.816 -0.6427 0.0176 -0.1411 26502TIP3 H134129 3.825 9.244 2.766 -1.2244 1.2856 -1.2309 26502TIP3 H234130 3.836 9.308 2.904 -0.4700 -1.2726 -0.0536 26503TIP3 OH234131 10.206 4.510 21.859 0.2823 0.0142 -0.4078 26503TIP3 H134132 10.246 4.443 21.915 1.6582 0.6015 -0.6427 26503TIP3 H234133 10.131 4.466 21.819 1.3066 -1.4908 -0.7788 26504TIP3 OH234134 8.204 7.686 19.714 0.1339 -0.3794 -0.3677 26504TIP3 H134135 8.289 7.642 19.701 0.1553 -0.4664 0.0408 26504TIP3 H234136 8.208 7.718 19.804 -0.5160 -0.9222 -0.1426 26505TIP3 OH234137 3.571 1.540 0.612 0.0525 -0.0923 -0.4060 26505TIP3 H134138 3.539 1.450 0.606 -1.1595 0.0581 2.2095 26505TIP3 H234139 3.666 1.531 0.618 0.1262 -0.9994 -2.1943 26506TIP3 OH234140 4.611 5.230 19.969 -0.1513 0.3106 -0.2863 26506TIP3 H134141 4.584 5.319 19.991 1.8176 1.5136 -2.2479 26506TIP3 H234142 4.699 5.223 20.006 0.3823 -0.1629 -1.5950 26507TIP3 OH234143 5.552 3.563 0.910 0.2380 0.2760 -0.0063 26507TIP3 H134144 5.540 3.469 0.895 -0.3949 0.3725 -0.1158 26507TIP3 H234145 5.530 3.604 0.827 -2.3712 0.7326 0.8267 26508TIP3 OH234146 0.639 8.926 2.285 -0.9604 -0.2536 0.6008 26508TIP3 H134147 0.697 9.002 2.292 -0.8528 -0.4598 2.5043 26508TIP3 H234148 0.576 8.937 2.356 -0.4623 -2.3149 1.4430 26509TIP3 OH234149 3.139 2.382 1.792 -0.5066 0.0834 -0.5902 26509TIP3 H134150 3.058 2.389 1.842 0.4667 -1.1145 1.2928 26509TIP3 H234151 3.202 2.343 1.853 1.3386 0.4096 -2.1556 26510TIP3 OH234152 4.624 2.611 3.230 0.0328 0.2972 -0.4182 26510TIP3 H134153 4.714 2.623 3.198 -0.2374 1.2548 -0.8369 26510TIP3 H234154 4.599 2.525 3.197 1.2065 -0.5296 0.7105 26511TIP3 OH234155 4.681 11.516 1.011 -0.2914 0.4273 -0.2129 26511TIP3 H134156 4.658 11.522 0.918 -0.1392 -0.4602 -0.3177 26511TIP3 H234157 4.759 11.571 1.020 0.8218 -0.9648 -1.0171 26512TIP3 OH234158 7.607 5.870 22.519 0.1853 -0.4574 0.0980 26512TIP3 H134159 7.637 5.961 22.517 0.1215 -0.4357 -1.0638 26512TIP3 H234160 7.687 5.818 22.515 0.3616 -0.5303 2.8789 26513TIP3 OH234161 2.168 11.172 2.933 0.7574 0.7623 0.2351 26513TIP3 H134162 2.080 11.135 2.944 0.7641 0.2285 -1.3037 26513TIP3 H234163 2.170 11.204 2.843 3.0197 -1.7619 -0.7520 26514TIP3 OH234164 6.010 7.992 2.934 -0.8862 -0.3520 0.2528 26514TIP3 H134165 6.105 7.998 2.922 -0.7148 -0.6893 1.3365 26514TIP3 H234166 5.995 7.902 2.964 -1.4041 0.0384 1.2119 26515TIP3 OH234167 4.554 7.918 2.062 0.1519 -0.5012 0.1905 26515TIP3 H134168 4.587 7.955 1.981 -1.1684 -0.3913 -0.3232 26515TIP3 H234169 4.552 7.823 2.046 -1.2028 -0.4027 -0.3644 26516TIP3 OH234170 11.111 9.941 0.084 -0.0462 0.1911 0.4932 26516TIP3 H134171 11.095 9.853 0.050 -1.1815 0.2751 0.7949 26516TIP3 H234172 11.036 9.960 0.140 1.0274 0.6778 1.8154 26517TIP3 OH234173 5.393 8.250 22.057 -0.3274 -0.0686 -0.6050 26517TIP3 H134174 5.417 8.316 22.121 1.3180 -0.8687 -0.3415 26517TIP3 H234175 5.383 8.298 21.975 1.2251 0.4952 -0.5054 26518TIP3 OH234176 7.018 6.063 21.206 0.7935 -0.6085 0.0925 26518TIP3 H134177 6.985 5.973 21.216 0.0214 -0.2177 1.3161 26518TIP3 H234178 7.063 6.080 21.289 -0.1894 0.5682 0.4067 26519TIP3 OH234179 2.118 1.544 20.944 -0.0242 -0.4468 0.0904 26519TIP3 H134180 2.176 1.472 20.920 2.7555 1.2970 1.1307 26519TIP3 H234181 2.057 1.506 21.008 1.0810 -1.9586 0.2943 26520TIP3 OH234182 2.317 6.172 1.691 -0.2713 -0.1142 -0.4759 26520TIP3 H134183 2.345 6.095 1.642 0.6692 -0.2198 0.1939 26520TIP3 H234184 2.263 6.221 1.630 1.3844 0.0926 -1.8426 26521TIP3 OH234185 4.171 2.913 2.761 -0.0259 0.1598 -0.4487 26521TIP3 H134186 4.260 2.912 2.795 0.3551 0.7496 -1.3912 26521TIP3 H234187 4.132 2.832 2.793 0.9567 -0.2603 -0.2979 26522TIP3 OH234188 10.416 1.918 2.737 -0.1269 0.0493 0.1651 26522TIP3 H134189 10.408 1.970 2.817 -0.0392 -1.1535 0.9831 26522TIP3 H234190 10.392 1.978 2.666 -3.0256 0.3973 1.3072 26523TIP3 OH234191 8.066 0.247 22.454 -0.2785 0.2032 -0.4127 26523TIP3 H134192 8.048 0.154 22.469 1.1981 -0.1323 -0.6207 26523TIP3 H234193 8.035 0.291 22.533 -1.0989 -0.4424 -0.3644 26524TIP3 OH234194 3.041 4.771 19.002 0.8958 0.2483 0.1250 26524TIP3 H134195 3.101 4.796 19.072 0.7433 0.6017 0.1318 26524TIP3 H234196 3.007 4.854 18.968 1.2967 0.1003 -0.6639 26525TIP3 OH234197 1.773 2.233 2.712 -0.1048 0.0035 0.4279 26525TIP3 H134198 1.842 2.195 2.767 -0.5985 0.1819 1.1950 26525TIP3 H234199 1.772 2.179 2.634 -0.5139 -1.3394 1.3180 26526TIP3 OH234200 7.841 10.478 2.236 -0.1942 0.9437 -0.5969 26526TIP3 H134201 7.925 10.436 2.215 0.2331 1.5177 -0.0865 26526TIP3 H234202 7.810 10.431 2.314 0.6317 1.9947 0.4066 26527TIP3 OH234203 3.783 6.831 19.811 0.6867 0.4890 0.1868 26527TIP3 H134204 3.843 6.860 19.880 3.6946 0.4192 -2.2069 26527TIP3 H234205 3.811 6.741 19.792 -0.5730 0.2585 -0.6663 26528TIP3 OH234206 0.999 6.073 21.481 -0.1652 0.2481 -0.0225 26528TIP3 H134207 0.956 6.148 21.522 -1.0880 -0.6726 0.7527 26528TIP3 H234208 1.073 6.054 21.538 -1.0086 -0.5594 0.8387 26529TIP3 OH234209 1.335 1.144 0.490 -0.3428 0.3166 -0.5697 26529TIP3 H134210 1.291 1.186 0.564 0.5826 -0.4958 0.4619 26529TIP3 H234211 1.292 1.182 0.413 -0.6416 1.9385 0.3439 26530TIP3 OH234212 10.888 2.842 2.619 -0.0082 -0.6079 -0.6078 26530TIP3 H134213 10.897 2.867 2.527 0.3257 4.0555 0.4273 26530TIP3 H234214 10.977 2.819 2.646 -0.0716 -1.7997 -1.3644 26531TIP3 OH234215 1.912 7.287 0.341 0.0553 0.3253 -0.6269 26531TIP3 H134216 1.910 7.338 0.421 1.6757 1.9094 -1.5120 26531TIP3 H234217 1.936 7.199 0.369 -0.7557 0.5109 0.7399 26532TIP3 OH234218 5.144 2.764 3.053 -0.5382 0.5383 -0.1853 26532TIP3 H134219 5.150 2.677 3.094 0.0485 1.8816 2.9108 26532TIP3 H234220 5.225 2.773 3.004 -1.1625 -1.0858 -1.6373 26533TIP3 OH234221 6.934 4.795 2.394 0.0223 -0.0385 0.0436 26533TIP3 H134222 6.925 4.887 2.417 1.0906 -0.1371 0.9467 26533TIP3 H234223 6.917 4.748 2.476 -0.8960 -0.6799 -0.4892 26534TIP3 OH234224 2.403 4.739 2.639 -0.8254 -0.1585 -0.6629 26534TIP3 H134225 2.434 4.679 2.571 -3.1921 -0.6718 -1.3849 26534TIP3 H234226 2.317 4.768 2.608 -1.2374 0.9087 1.3228 26535TIP3 OH234227 10.037 7.705 21.792 0.3781 0.0760 0.0414 26535TIP3 H134228 9.947 7.674 21.783 -0.3000 1.3727 1.6305 26535TIP3 H234229 10.052 7.707 21.887 2.1133 -0.1874 -0.1997 26536TIP3 OH234230 6.533 4.931 2.761 0.2257 0.1912 0.3837 26536TIP3 H134231 6.589 5.009 2.762 0.3514 0.1527 -1.0098 26536TIP3 H234232 6.448 4.962 2.731 0.3978 -0.2485 -0.6234 26537TIP3 OH234233 10.924 5.836 2.683 0.1189 -0.0540 0.6269 26537TIP3 H134234 10.837 5.808 2.653 0.6006 -1.8317 0.7752 26537TIP3 H234235 10.911 5.864 2.773 -0.4180 0.3765 0.4216 26538TIP3 OH234236 9.635 4.682 0.497 -0.2401 0.3448 0.7831 26538TIP3 H134237 9.571 4.648 0.560 -1.7397 -0.0573 -0.8789 26538TIP3 H234238 9.720 4.667 0.539 -1.1094 -1.0837 2.1640 26539TIP3 OH234239 4.308 3.579 2.363 0.2280 -0.8548 0.2011 26539TIP3 H134240 4.235 3.536 2.319 -0.5960 0.2858 0.3995 26539TIP3 H234241 4.277 3.668 2.378 1.9727 -0.0993 -0.4490 26540TIP3 OH234242 10.265 3.542 20.985 -0.0195 -0.3000 0.1305 26540TIP3 H134243 10.229 3.516 21.070 -3.1442 -2.1266 -1.5645 26540TIP3 H234244 10.220 3.623 20.963 -0.8421 -0.9654 -0.6838 26541TIP3 OH234245 3.226 7.512 21.374 -0.2988 -0.3290 -0.2949 26541TIP3 H134246 3.249 7.553 21.291 0.0499 -0.3658 -0.2179 26541TIP3 H234247 3.149 7.561 21.404 0.2697 0.4661 -0.0746 26542TIP3 OH234248 4.775 3.004 1.522 -0.1246 0.6358 -0.6193 26542TIP3 H134249 4.691 3.022 1.479 -0.6365 1.2930 0.6102 26542TIP3 H234250 4.820 3.088 1.523 0.3597 0.3807 -0.8716 26543TIP3 OH234251 8.394 0.626 3.012 0.3563 0.1528 -0.1666 26543TIP3 H134252 8.299 0.623 3.025 0.1890 0.9785 -1.0645 26543TIP3 H234253 8.430 0.642 3.099 -0.4168 1.1879 -0.0251 26544TIP3 OH234254 9.201 4.612 20.693 0.2251 -0.5876 -0.2865 26544TIP3 H134255 9.248 4.695 20.697 1.9390 -1.4975 -0.4538 26544TIP3 H234256 9.235 4.569 20.615 -1.0535 -1.2231 -0.5251 26545TIP3 OH234257 3.926 0.327 1.413 0.3340 0.2987 0.0767 26545TIP3 H134258 3.988 0.361 1.348 0.3533 -0.1106 -0.1221 26545TIP3 H234259 3.977 0.320 1.494 -0.0029 1.9696 0.4629 26546TIP3 OH234260 2.428 1.112 3.044 -0.4438 0.3268 0.2624 26546TIP3 H134261 2.410 1.109 3.138 -1.9499 0.8758 0.0129 26546TIP3 H234262 2.491 1.183 3.034 1.1350 -0.8820 1.0250 26547TIP3 OH234263 0.406 7.007 19.561 -0.4458 0.2528 0.6075 26547TIP3 H134264 0.454 7.036 19.483 0.0324 0.6106 1.0331 26547TIP3 H234265 0.381 6.916 19.541 -2.9874 1.2322 -1.2176 26548TIP3 OH234266 7.039 9.052 0.761 -0.5181 -0.1974 -0.0547 26548TIP3 H134267 7.031 9.094 0.846 -1.6422 -0.3892 -0.0619 26548TIP3 H234268 7.119 8.999 0.768 1.3504 2.4083 -0.2625 26549TIP3 OH234269 0.388 2.380 0.384 0.0604 0.1024 -0.2099 26549TIP3 H134270 0.446 2.455 0.374 0.2648 -0.1822 -1.3703 26549TIP3 H234271 0.300 2.416 0.381 0.1449 0.2429 -1.4849 26550TIP3 OH234272 5.941 7.367 19.939 -0.5516 0.1911 -0.6433 26550TIP3 H134273 5.947 7.364 20.035 -0.2422 -2.4916 -0.6811 26550TIP3 H234274 5.865 7.313 19.918 -0.0297 -0.0679 -1.9608 26551TIP3 OH234275 4.877 1.624 3.179 0.1426 -0.3001 0.1709 26551TIP3 H134276 4.806 1.632 3.115 0.6558 -0.5458 -0.4364 26551TIP3 H234277 4.888 1.713 3.213 1.4649 0.3946 -1.8437 26552TIP3 OH234278 0.060 11.588 2.637 -0.0761 0.0407 0.1195 26552TIP3 H134279 0.043 11.500 2.603 -1.7436 0.4596 -0.2692 26552TIP3 H234280 0.095 11.573 2.724 1.7024 -1.0210 -0.7289 26553TIP3 OH234281 7.997 6.002 20.485 0.2304 -0.5196 0.1340 26553TIP3 H134282 7.924 6.029 20.541 0.1287 -1.6681 0.5772 26553TIP3 H234283 8.044 5.935 20.536 1.4782 0.0463 -0.2269 26554TIP3 OH234284 7.904 9.377 2.496 0.3570 -0.2431 1.1143 26554TIP3 H134285 7.984 9.430 2.504 -0.0032 0.0389 3.4203 26554TIP3 H234286 7.871 9.369 2.586 -1.9916 -0.7242 0.2716 26555TIP3 OH234287 6.918 9.998 19.994 0.5051 0.3155 -0.3748 26555TIP3 H134288 6.828 10.023 19.976 0.2049 1.5181 2.3160 26555TIP3 H234289 6.970 10.072 19.963 0.5063 0.0371 -1.0597 26556TIP3 OH234290 1.400 4.798 2.172 0.4392 -0.7693 0.7176 26556TIP3 H134291 1.477 4.854 2.182 0.6296 -0.8176 -0.3079 26556TIP3 H234292 1.434 4.709 2.174 0.3434 -0.8035 0.8123 26557TIP3 OH234293 2.646 6.586 2.686 0.1850 -0.3876 0.3934 26557TIP3 H134294 2.687 6.630 2.611 1.3166 -0.5210 0.9133 26557TIP3 H234295 2.707 6.516 2.709 0.0273 -0.1264 1.6717 26558TIP3 OH234296 2.997 1.045 3.014 -0.5874 -0.1432 0.0971 26558TIP3 H134297 2.999 0.950 3.008 1.2104 -0.0487 -3.0926 26558TIP3 H234298 3.087 1.072 3.001 -1.0392 2.0552 0.9998 26559TIP3 OH234299 3.555 10.792 21.254 0.4011 -0.5231 0.0522 26559TIP3 H134300 3.519 10.879 21.237 -0.1664 -0.5432 1.0554 26559TIP3 H234301 3.519 10.737 21.185 -1.2970 -0.4793 0.8632 26560TIP3 OH234302 0.944 8.035 19.872 -0.1442 0.0555 0.4193 26560TIP3 H134303 0.865 8.003 19.916 -0.4907 4.1326 3.3640 26560TIP3 H234304 1.016 8.008 19.928 0.2184 -0.5863 -0.3335 26561TIP3 OH234305 6.124 3.093 19.956 0.5757 -0.3628 0.4058 26561TIP3 H134306 6.166 3.168 19.914 1.4116 0.0495 1.9194 26561TIP3 H234307 6.164 3.017 19.914 -0.7808 -0.0395 -1.6464 26562TIP3 OH234308 11.408 9.764 20.190 -0.1766 0.2223 -0.6459 26562TIP3 H134309 11.317 9.745 20.166 0.1871 -1.2763 -0.9208 26562TIP3 H234310 11.408 9.858 20.208 -1.8631 0.1871 -0.2396 26563TIP3 OH234311 7.947 0.128 0.529 -0.6136 0.3877 -0.3147 26563TIP3 H134312 7.983 0.086 0.608 -2.1402 0.9345 0.7253 26563TIP3 H234313 7.958 0.063 0.460 -1.0140 -0.9001 0.7946 26564TIP3 OH234314 10.961 3.485 22.253 0.7162 -0.3882 -0.2434 26564TIP3 H134315 10.868 3.506 22.252 1.0671 1.2212 -0.6028 26564TIP3 H234316 10.991 3.503 22.164 1.4524 -0.5405 -0.0316 26565TIP3 OH234317 4.272 5.164 19.671 0.2940 0.0084 0.0943 26565TIP3 H134318 4.304 5.233 19.729 -0.0443 -2.1896 3.1202 26565TIP3 H234319 4.351 5.118 19.642 0.3894 0.3048 -0.1180 26566TIP3 OH234320 3.394 8.687 21.049 0.0617 0.1589 -0.0553 26566TIP3 H134321 3.478 8.671 21.007 -1.1142 -3.2430 -1.3737 26566TIP3 H234322 3.329 8.664 20.983 -1.9502 1.7330 1.2604 26567TIP3 OH234323 3.880 0.233 2.213 -0.2116 -0.0629 -0.6461 26567TIP3 H134324 3.939 0.163 2.184 1.3808 -0.1093 2.2948 26567TIP3 H234325 3.792 0.200 2.195 0.5280 -2.3742 -0.2769 26568TIP3 OH234326 9.162 9.561 20.391 0.0887 0.0597 0.5646 26568TIP3 H134327 9.145 9.639 20.443 1.1801 -0.6427 2.0360 26568TIP3 H234328 9.254 9.569 20.367 -0.5345 0.7077 -1.9303 26569TIP3 OH234329 9.019 0.342 2.223 -0.5000 -0.3972 -0.2595 26569TIP3 H134330 9.025 0.268 2.284 -0.1607 -0.5354 -0.4556 26569TIP3 H234331 9.105 0.345 2.181 -0.5681 0.0088 -0.3717 26570TIP3 OH234332 9.788 1.376 3.154 -0.1366 -0.4739 0.4517 26570TIP3 H134333 9.741 1.355 3.235 -0.9986 -1.3248 -0.2445 26570TIP3 H234334 9.739 1.331 3.085 -1.5875 3.1306 -1.1019 26571TIP3 OH234335 0.528 6.342 22.038 -0.3712 0.0752 0.0815 26571TIP3 H134336 0.436 6.360 22.057 -0.1302 1.7665 -0.2823 26571TIP3 H234337 0.574 6.423 22.060 1.1137 -0.8915 0.7202 26572TIP3 OH234338 0.203 9.848 21.665 -0.0389 -0.2907 0.1655 26572TIP3 H134339 0.158 9.864 21.582 -0.2456 1.0148 0.5019 26572TIP3 H234340 0.163 9.768 21.699 -1.2479 0.1592 -0.1269 26573TIP3 OH234341 7.836 5.106 19.957 -0.5108 -0.3604 -0.0207 26573TIP3 H134342 7.815 5.180 20.015 -0.5299 -0.3833 0.0010 26573TIP3 H234343 7.911 5.136 19.907 0.3606 -0.8486 0.9641 26574TIP3 OH234344 3.373 2.441 22.019 0.1815 -0.4215 0.0808 26574TIP3 H134345 3.279 2.457 22.024 0.0978 0.0729 -2.1027 26574TIP3 H234346 3.380 2.351 21.989 0.3453 -0.1105 -0.8600 26575TIP3 OH234347 1.302 1.125 1.102 -0.5244 -0.6609 0.4765 26575TIP3 H134348 1.307 1.219 1.085 -0.9952 -0.5942 0.6992 26575TIP3 H234349 1.365 1.086 1.041 0.3720 -0.1229 1.0320 26576TIP3 OH234350 7.219 10.599 1.536 -0.0471 0.6529 -0.4760 26576TIP3 H134351 7.248 10.631 1.621 -0.7954 0.8769 -0.2992 26576TIP3 H234352 7.157 10.664 1.505 -0.4053 0.1602 -0.8250 26577TIP3 OH234353 9.050 11.199 2.388 -0.2080 0.8639 -0.3965 26577TIP3 H134354 8.980 11.178 2.326 -0.6076 0.9673 0.0157 26577TIP3 H234355 9.073 11.290 2.369 -1.5177 1.4700 0.7241 26578TIP3 OH234356 11.076 3.631 3.889 0.1680 0.0114 0.0007 26578TIP3 H134357 11.099 3.538 3.898 -1.6258 -0.3532 1.3132 26578TIP3 H234358 11.009 3.646 3.955 1.5934 2.6915 0.9848 26579TIP3 OH234359 5.087 3.464 21.068 0.3768 -0.4144 0.3879 26579TIP3 H134360 5.111 3.423 21.152 -0.3519 -0.7994 0.4128 26579TIP3 H234361 5.062 3.553 21.092 0.4981 -0.4177 0.5329 26580TIP3 OH234362 11.031 6.356 19.120 0.4066 0.2959 0.7915 26580TIP3 H134363 11.084 6.388 19.047 -0.0214 0.2435 0.4559 26580TIP3 H234364 11.030 6.428 19.183 0.5354 0.4470 0.6212 26581TIP3 OH234365 4.644 6.553 22.407 0.3634 0.1583 0.4143 26581TIP3 H134366 4.571 6.581 22.462 -0.9808 -0.1847 -1.1299 26581TIP3 H234367 4.608 6.548 22.319 0.9957 -4.3675 0.1791 26582TIP3 OH234368 3.832 9.843 18.870 0.4799 -0.4764 0.0828 26582TIP3 H134369 3.860 9.759 18.833 1.5375 -1.1082 2.1396 26582TIP3 H234370 3.795 9.820 18.956 -1.8328 0.9060 -0.4483 26583TIP3 OH234371 10.192 1.651 21.252 -0.9750 0.2032 -0.1168 26583TIP3 H134372 10.150 1.627 21.169 -0.7167 -1.2785 0.1491 26583TIP3 H234373 10.139 1.608 21.319 0.9867 -1.9155 0.2136 26584TIP3 OH234374 2.500 3.841 2.445 0.0916 0.1330 0.2171 26584TIP3 H134375 2.416 3.888 2.451 -0.9016 -1.2820 -1.4696 26584TIP3 H234376 2.493 3.772 2.511 0.0542 0.1867 0.2702 26585TIP3 OH234377 1.960 9.206 0.921 -0.2470 0.2539 0.1126 26585TIP3 H134378 1.870 9.199 0.953 -0.5234 0.6607 -0.5659 26585TIP3 H234379 1.951 9.235 0.830 0.5406 -0.5526 -0.2337 26586TIP3 OH234380 2.428 5.202 2.546 0.4574 -0.1518 0.2238 26586TIP3 H134381 2.520 5.182 2.529 0.4696 1.3829 -2.0448 26586TIP3 H234382 2.392 5.120 2.580 2.3881 -1.1744 0.0008 26587TIP3 OH234383 7.085 2.434 2.237 -0.4071 -0.4077 0.3213 26587TIP3 H134384 7.097 2.528 2.226 -0.0488 -0.4572 0.2802 26587TIP3 H234385 7.007 2.414 2.186 0.1722 -0.3244 -0.6079 26588TIP3 OH234386 9.651 3.464 20.265 0.5050 0.3722 0.2953 26588TIP3 H134387 9.558 3.451 20.246 0.2841 0.6199 1.1763 26588TIP3 H234388 9.667 3.412 20.344 0.7519 1.5294 1.0346 26589TIP3 OH234389 2.747 0.662 21.501 -0.6072 -0.5540 0.1152 26589TIP3 H134390 2.713 0.724 21.437 1.3036 0.9446 0.4592 26589TIP3 H234391 2.743 0.577 21.456 -0.0714 0.3240 -1.6921 26590TIP3 OH234392 4.274 9.291 19.275 0.1330 0.0286 0.2797 26590TIP3 H134393 4.346 9.232 19.299 1.2009 1.9646 2.1864 26590TIP3 H234394 4.312 9.351 19.212 -0.2999 0.0683 0.0537 26591TIP3 OH234395 3.894 11.096 0.647 0.1591 0.1269 -0.5665 26591TIP3 H134396 3.880 11.190 0.634 0.3048 0.1922 -0.2486 26591TIP3 H234397 3.892 11.059 0.559 -0.3699 0.3646 -0.6632 26592TIP3 OH234398 3.242 9.750 20.610 -0.7327 0.1635 -0.7312 26592TIP3 H134399 3.209 9.717 20.526 -4.2608 -0.4881 0.7202 26592TIP3 H234400 3.220 9.681 20.673 -0.8918 1.8552 1.1671 26593TIP3 OH234401 0.061 11.155 1.085 -0.0465 0.1357 -0.1481 26593TIP3 H134402 0.006 11.197 1.150 -0.7381 -1.6341 0.4912 26593TIP3 H234403 0.021 11.178 1.001 -1.6668 -0.9097 0.2906 26594TIP3 OH234404 8.237 5.199 2.926 -0.2290 -0.6227 -0.8338 26594TIP3 H134405 8.277 5.286 2.923 0.7351 -1.0455 -0.5224 26594TIP3 H234406 8.166 5.203 2.862 -1.8242 1.1713 0.8906 26595TIP3 OH234407 8.755 3.193 3.371 0.1120 -0.0284 -0.2939 26595TIP3 H134408 8.762 3.215 3.278 1.3072 0.0074 -0.2032 26595TIP3 H234409 8.826 3.131 3.387 -1.8066 -2.3006 -0.0347 26596TIP3 OH234410 1.222 7.906 22.244 -0.5924 0.5239 -0.2747 26596TIP3 H134411 1.244 7.820 22.282 0.1290 0.9049 0.1934 26596TIP3 H234412 1.307 7.950 22.234 -0.9955 1.3564 -0.0986 26597TIP3 OH234413 8.059 3.700 2.092 -0.2120 -0.2688 0.2585 26597TIP3 H134414 7.979 3.647 2.093 -2.1579 2.4257 -1.1244 26597TIP3 H234415 8.065 3.735 2.181 -0.5903 -0.4894 0.3750 26598TIP3 OH234416 5.742 8.720 0.861 -0.3998 0.9225 0.0121 26598TIP3 H134417 5.741 8.665 0.940 -1.0084 -1.3533 -1.4751 26598TIP3 H234418 5.835 8.742 0.848 -0.1900 0.5818 0.8662 26599TIP3 OH234419 11.096 1.490 19.726 0.5499 0.4543 -0.2059 26599TIP3 H134420 11.119 1.578 19.756 0.1571 0.1352 1.1295 26599TIP3 H234421 11.001 1.493 19.715 0.3656 -0.1112 1.0350 26600TIP3 OH234422 11.133 4.480 20.828 -0.1698 -0.0885 -0.3419 26600TIP3 H134423 11.138 4.433 20.745 -0.5328 -1.3998 0.3570 26600TIP3 H234424 11.088 4.420 20.887 -0.8329 1.2289 0.5337 26601TIP3 OH234425 7.640 8.490 21.106 0.1051 -0.6411 -0.2388 26601TIP3 H134426 7.644 8.448 21.191 -0.6054 -1.6286 -0.6768 26601TIP3 H234427 7.568 8.446 21.060 -0.0788 0.4408 -1.0434 26602TIP3 OH234428 3.350 11.147 1.417 -0.3350 -0.1793 0.2818 26602TIP3 H134429 3.374 11.099 1.338 0.8960 -0.1293 0.6010 26602TIP3 H234430 3.371 11.088 1.489 -0.6814 0.0821 0.6063 26603TIP3 OH234431 10.769 8.768 1.941 0.6615 0.6093 0.1668 26603TIP3 H134432 10.770 8.861 1.919 -0.2835 0.7257 0.5416 26603TIP3 H234433 10.690 8.757 1.994 0.1215 -0.6150 -0.8210 26604TIP3 OH234434 3.676 6.842 1.835 -0.0077 0.0753 -0.1151 26604TIP3 H134435 3.762 6.884 1.843 0.1916 -0.3376 -0.0352 26604TIP3 H234436 3.661 6.835 1.741 0.6303 -1.0005 -0.1524 26605TIP3 OH234437 5.696 8.285 3.194 0.1266 -0.5472 -0.1538 26605TIP3 H134438 5.633 8.259 3.261 0.9734 -0.8263 0.5552 26605TIP3 H234439 5.748 8.207 3.178 0.5156 -0.2305 -0.4697 26606TIP3 OH234440 7.572 7.626 21.367 0.1137 0.2283 -0.1217 26606TIP3 H134441 7.505 7.620 21.299 0.7562 -0.9566 -0.6845 26606TIP3 H234442 7.581 7.537 21.399 1.8244 0.2370 -0.4678 26607TIP3 OH234443 6.437 6.337 21.764 0.0053 -0.1470 0.1842 26607TIP3 H134444 6.439 6.424 21.804 -2.0050 -0.3064 0.7496 26607TIP3 H234445 6.529 6.309 21.763 0.8093 2.2457 -0.7066 26608TIP3 OH234446 9.804 3.726 1.829 -0.6622 -0.3222 0.2423 26608TIP3 H134447 9.721 3.750 1.871 -1.1268 -2.3436 0.6162 26608TIP3 H234448 9.787 3.735 1.736 -0.3814 1.9063 0.3477 26609TIP3 OH234449 7.232 3.306 3.397 0.0508 0.6357 0.2280 26609TIP3 H134450 7.303 3.256 3.438 0.3370 -0.1157 -1.1204 26609TIP3 H234451 7.204 3.368 3.465 3.1424 2.1512 0.3029 26610TIP3 OH234452 4.865 -0.021 1.643 0.1641 0.1930 0.2384 26610TIP3 H134453 4.809 0.027 1.581 0.4846 -0.2692 -0.4143 26610TIP3 H234454 4.915 0.047 1.688 -0.0376 0.5288 -0.0444 26611TIP3 OH234455 0.661 0.278 2.075 0.7866 0.0207 -0.1062 26611TIP3 H134456 0.756 0.262 2.081 0.8397 -1.1941 -2.8134 26611TIP3 H234457 0.625 0.194 2.045 -0.8258 1.1636 -1.5001 26612TIP3 OH234458 11.247 5.584 19.141 -0.1854 0.0270 0.0899 26612TIP3 H134459 11.183 5.585 19.213 -2.0995 1.1797 -1.5108 26612TIP3 H234460 11.202 5.537 19.070 1.9930 -1.8667 -0.1399 26613TIP3 OH234461 6.306 2.907 1.898 0.6399 0.3111 0.0850 26613TIP3 H134462 6.241 2.854 1.943 -0.1806 0.8506 -0.4567 26613TIP3 H234463 6.307 2.874 1.809 1.0726 0.3408 0.0754 26614TIP3 OH234464 1.757 0.108 1.717 -0.0127 0.0270 0.7512 26614TIP3 H134465 1.707 0.186 1.696 1.3216 1.0664 1.2355 26614TIP3 H234466 1.841 0.120 1.673 0.2908 -1.0490 0.9900 26615TIP3 OH234467 0.780 10.297 19.140 -0.4094 0.0350 0.6103 26615TIP3 H134468 0.765 10.226 19.077 -0.2477 0.5975 -0.0694 26615TIP3 H234469 0.738 10.266 19.221 -0.7436 -0.6301 0.1913 26616TIP3 OH234470 11.250 0.461 22.315 0.6552 -0.0106 0.3862 26616TIP3 H134471 11.188 0.528 22.343 0.7576 1.2887 -2.1967 26616TIP3 H234472 11.329 0.480 22.365 0.3591 1.1885 0.4417 26617TIP3 OH234473 8.145 9.361 3.061 -0.4440 0.3880 0.0633 26617TIP3 H134474 8.120 9.431 3.121 0.6112 0.0042 0.9859 26617TIP3 H234475 8.103 9.384 2.978 -0.2353 2.0316 0.3862 26618TIP3 OH234476 5.855 11.312 0.537 -0.0806 -0.3269 -0.3923 26618TIP3 H134477 5.774 11.294 0.490 0.6927 0.4622 -2.1260 26618TIP3 H234478 5.863 11.241 0.601 -1.7252 -0.8355 -0.7125 26619TIP3 OH234479 3.011 9.065 0.441 -0.0220 -0.1312 0.5378 26619TIP3 H134480 3.015 8.970 0.449 -2.2682 -0.3350 -0.2360 26619TIP3 H234481 2.926 9.083 0.403 0.9304 2.1241 -0.7491 26620TIP3 OH234482 0.351 3.774 22.379 -0.0183 -0.2814 -0.3654 26620TIP3 H134483 0.348 3.690 22.426 0.1923 0.6682 1.4185 26620TIP3 H234484 0.263 3.783 22.341 0.1597 -1.6008 -1.1806 26621TIP3 OH234485 5.001 10.601 22.125 -0.5522 -0.4737 0.3893 26621TIP3 H134486 4.968 10.536 22.063 -1.3637 -0.5200 0.8503 26621TIP3 H234487 4.942 10.594 22.201 1.1831 -1.3331 1.7392 26622TIP3 OH234488 7.172 7.880 19.598 0.2443 -0.0268 -0.1464 26622TIP3 H134489 7.087 7.843 19.623 1.1664 -0.4229 2.8870 26622TIP3 H234490 7.163 7.974 19.612 -0.1234 0.1543 -1.4345 26623TIP3 OH234491 8.298 2.859 18.421 -0.3075 -0.0502 -0.0930 26623TIP3 H134492 8.364 2.863 18.352 -1.6430 0.1570 -1.4218 26623TIP3 H234493 8.245 2.939 18.408 -0.4360 0.1218 1.3453 26624TIP3 OH234494 5.408 4.713 4.362 -0.5840 -0.2848 0.0173 26624TIP3 H134495 5.324 4.683 4.395 -0.3661 -1.1822 -0.2170 26624TIP3 H234496 5.471 4.647 4.394 -0.2420 -0.6592 -1.3736 26625TIP3 OH234497 1.832 5.720 3.775 -0.0971 -0.1185 -0.1679 26625TIP3 H134498 1.777 5.776 3.720 0.9292 0.9260 -0.1717 26625TIP3 H234499 1.773 5.652 3.807 -1.4376 1.0918 0.0116 26626TIP3 OH234500 10.247 3.046 1.646 -0.0758 -0.2974 0.2805 26626TIP3 H134501 10.326 3.048 1.591 0.0889 1.1560 0.5316 26626TIP3 H234502 10.273 3.088 1.727 -0.3092 -2.4797 1.5598 26627TIP3 OH234503 4.767 5.572 1.551 0.3063 -0.0400 -0.5078 26627TIP3 H134504 4.780 5.584 1.645 -1.0227 1.3008 -0.4616 26627TIP3 H234505 4.688 5.518 1.545 0.2410 0.0934 -0.8571 26628TIP3 OH234506 3.731 2.734 21.827 0.2682 -0.5422 -0.3006 26628TIP3 H134507 3.672 2.716 21.753 -0.6463 2.5094 -0.4527 26628TIP3 H234508 3.695 2.681 21.899 -2.2199 0.5308 -0.6327 26629TIP3 OH234509 11.069 8.433 20.428 -0.5230 0.8624 0.1235 26629TIP3 H134510 11.106 8.517 20.454 -0.5047 0.0431 3.0793 26629TIP3 H234511 11.146 8.379 20.406 -0.4098 1.0108 0.1582 26630TIP3 OH234512 5.201 11.533 1.406 0.5009 -0.0965 0.3918 26630TIP3 H134513 5.262 11.592 1.362 -0.2188 -0.2208 -0.8220 26630TIP3 H234514 5.114 11.559 1.375 -0.0165 -0.4535 1.4494 26631TIP3 OH234515 4.388 0.696 19.095 -0.2812 0.2928 -0.6653 26631TIP3 H134516 4.308 0.743 19.119 0.0970 1.8941 -2.3313 26631TIP3 H234517 4.458 0.744 19.140 0.0500 1.0313 -1.9170 26632TIP3 OH234518 3.534 4.597 20.144 0.1890 0.8812 0.3533 26632TIP3 H134519 3.519 4.559 20.058 -0.7244 0.9636 0.4619 26632TIP3 H234520 3.626 4.622 20.144 0.7722 -1.0681 0.1736 26633TIP3 OH234521 9.669 11.171 0.126 -0.7060 0.2751 -0.0005 26633TIP3 H134522 9.683 11.237 0.194 0.4513 -1.8179 1.9349 26633TIP3 H234523 9.588 11.127 0.153 -1.2211 0.5762 -1.0176 26634TIP3 OH234524 3.863 2.247 21.978 0.3622 0.1347 -0.2645 26634TIP3 H134525 3.860 2.217 22.068 -1.0000 2.2995 0.4783 26634TIP3 H234526 3.784 2.211 21.938 -0.2906 1.1389 0.1010 26635TIP3 OH234527 2.524 0.235 21.389 0.3242 0.1807 -0.1736 26635TIP3 H134528 2.506 0.201 21.301 0.3655 -1.8341 0.5551 26635TIP3 H234529 2.543 0.157 21.441 0.1437 1.3264 1.6705 26636TIP3 OH234530 2.921 6.958 2.005 0.2454 0.5388 -0.1488 26636TIP3 H134531 2.870 6.889 2.047 -0.6013 0.5277 -1.1533 26636TIP3 H234532 2.859 7.030 1.993 0.7181 0.8941 -0.4971 26637TIP3 OH234533 11.347 0.186 2.943 0.4754 -0.1309 0.5042 26637TIP3 H134534 11.384 0.186 2.854 -0.1732 1.4134 0.2002 26637TIP3 H234535 11.346 0.094 2.968 1.7283 -0.4992 -0.6392 26638TIP3 OH234536 10.974 6.643 19.848 -0.2072 0.1076 0.2131 26638TIP3 H134537 11.060 6.656 19.887 0.4508 -0.5526 -0.9744 26638TIP3 H234538 10.986 6.572 19.785 -1.4927 0.3669 -0.3666 26639TIP3 OH234539 6.472 5.776 21.818 -0.1017 0.0717 0.0976 26639TIP3 H134540 6.490 5.746 21.907 -0.7290 -0.6236 0.0025 26639TIP3 H234541 6.511 5.708 21.762 0.0127 0.3396 -0.1478 26640TIP3 OH234542 0.965 1.287 18.815 -0.1360 -0.1421 -0.0358 26640TIP3 H134543 0.891 1.229 18.833 0.9472 -1.1139 1.4459 26640TIP3 H234544 0.936 1.339 18.739 -2.9587 0.6288 1.4114 26641TIP3 OH234545 11.070 6.497 1.915 0.2150 0.2573 -0.7143 26641TIP3 H134546 11.099 6.406 1.921 0.7548 0.4003 -1.0894 26641TIP3 H234547 10.975 6.491 1.906 0.2592 -0.2729 -0.8596 26642TIP3 OH234548 10.858 3.250 1.743 -0.3387 -0.2306 -0.1609 26642TIP3 H134549 10.924 3.267 1.810 -2.3601 3.6135 1.0951 26642TIP3 H234550 10.904 3.267 1.660 0.6784 0.7147 0.5676 26643TIP3 OH234551 4.453 2.248 0.427 0.5733 0.5119 0.1084 26643TIP3 H134552 4.430 2.335 0.396 -1.8854 -0.4015 -0.9188 26643TIP3 H234553 4.419 2.245 0.516 -1.6667 -0.1429 -0.7029 26644TIP3 OH234554 2.429 6.141 19.608 0.1940 0.0176 0.0682 26644TIP3 H134555 2.516 6.165 19.577 0.8827 -1.6480 0.5499 26644TIP3 H234556 2.441 6.053 19.644 -1.5176 0.0964 0.9174 26645TIP3 OH234557 5.782 0.843 1.852 0.2989 -0.4789 -0.2715 26645TIP3 H134558 5.697 0.813 1.819 0.5671 -0.6650 -0.8163 26645TIP3 H234559 5.833 0.763 1.862 0.2812 -0.4056 0.4488 26646TIP3 OH234560 4.548 10.654 0.513 0.5342 -0.4629 0.3420 26646TIP3 H134561 4.545 10.722 0.446 0.0957 -0.4555 0.3672 26646TIP3 H234562 4.477 10.675 0.573 0.2162 -1.0986 0.1958 26647TIP3 OH234563 7.106 1.958 0.470 -0.6357 0.0307 -0.2198 26647TIP3 H134564 7.038 2.021 0.497 -1.8582 -1.2249 -0.2793 26647TIP3 H234565 7.159 1.945 0.549 0.6060 2.2312 -0.5788 26648TIP3 OH234566 5.049 2.722 0.988 0.2315 0.4635 0.2217 26648TIP3 H134567 5.069 2.722 1.081 -0.8460 0.0075 0.4765 26648TIP3 H234568 5.050 2.630 0.963 2.3290 0.6661 -0.6738 26649TIP3 OH234569 7.922 8.871 20.092 -0.4958 0.1209 0.5500 26649TIP3 H134570 8.002 8.830 20.061 -0.5492 0.5917 -0.2638 26649TIP3 H234571 7.925 8.864 20.187 0.4273 -0.0141 0.5126 26650TIP3 OH234572 8.114 0.600 3.051 0.0605 -0.0927 0.0204 26650TIP3 H134573 8.090 0.600 2.958 1.1161 -2.8353 -0.3464 26650TIP3 H234574 8.032 0.619 3.096 -0.5339 1.0417 -1.4481 26651TIP3 OH234575 2.605 3.233 21.808 0.3229 0.4768 -0.2206 26651TIP3 H134576 2.655 3.245 21.727 1.7988 2.4597 0.8923 26651TIP3 H234577 2.587 3.322 21.838 0.7636 -0.1759 2.1723 26652TIP3 OH234578 1.114 1.177 0.312 -0.0748 0.1376 -0.2208 26652TIP3 H134579 1.107 1.111 0.243 2.7686 -0.4271 -0.0700 26652TIP3 H234580 1.158 1.251 0.271 1.3005 -0.0546 0.8254 26653TIP3 OH234581 6.275 8.493 0.383 -0.0638 0.5561 0.2104 26653TIP3 H134582 6.307 8.552 0.315 0.9009 -1.2809 -1.0043 26653TIP3 H234583 6.179 8.499 0.376 0.0200 1.0431 -0.7340 26654TIP3 OH234584 4.264 0.105 1.429 0.0221 -0.1051 -0.1336 26654TIP3 H134585 4.354 0.110 1.397 0.2788 -1.6612 0.3051 26654TIP3 H234586 4.271 0.064 1.515 -1.0850 0.0508 0.0445 26655TIP3 OH234587 9.720 11.573 21.702 -0.4757 0.0303 -0.0577 26655TIP3 H134588 9.761 11.642 21.753 -2.3357 0.5026 0.9044 26655TIP3 H234589 9.758 11.492 21.736 1.7217 0.5266 -1.1949 26656TIP3 OH234590 4.333 1.942 1.436 -0.1453 0.4806 -0.6403 26656TIP3 H134591 4.310 2.035 1.446 0.3774 0.6239 -0.6826 26656TIP3 H234592 4.429 1.941 1.444 -0.0775 0.0534 -1.4152 26657TIP3 OH234593 7.499 8.717 22.149 -0.3271 0.5983 -0.3581 26657TIP3 H134594 7.567 8.771 22.109 0.3556 0.8126 1.0446 26657TIP3 H234595 7.541 8.679 22.226 -1.7101 0.4665 0.3535 26658TIP3 OH234596 8.357 7.711 2.165 -0.8276 -0.2712 -0.5213 26658TIP3 H134597 8.366 7.776 2.094 1.7014 0.7177 0.5663 26658TIP3 H234598 8.263 7.704 2.179 -1.3138 1.0735 -2.5618 26659TIP3 OH234599 6.494 4.625 1.354 -0.6091 -0.5744 -0.0284 26659TIP3 H134600 6.508 4.684 1.427 -0.8460 -0.4330 -0.0936 26659TIP3 H234601 6.510 4.538 1.389 -0.4234 -0.4841 0.1114 26660TIP3 OH234602 3.296 5.869 22.324 -0.0246 0.1558 -0.0891 26660TIP3 H134603 3.353 5.907 22.257 0.2451 -0.6027 -0.3099 26660TIP3 H234604 3.213 5.916 22.315 0.1577 0.3804 -0.6498 26661TIP3 OH234605 7.934 5.999 1.954 0.3646 0.4346 0.7552 26661TIP3 H134606 7.887 6.070 1.911 1.3302 0.4161 -0.3490 26661TIP3 H234607 7.883 5.921 1.934 -0.1186 0.6514 1.0994 26662TIP3 OH234608 8.168 4.550 20.277 -0.1682 0.4925 0.6212 26662TIP3 H134609 8.201 4.549 20.187 0.4048 -0.3971 0.8404 26662TIP3 H234610 8.131 4.638 20.287 0.1481 0.7490 -0.3431 26663TIP3 OH234611 6.034 5.545 20.022 0.3613 0.0379 0.4497 26663TIP3 H134612 6.019 5.625 19.973 1.4466 0.9432 1.5207 26663TIP3 H234613 6.035 5.475 19.957 -3.5624 0.4065 -0.2496 26664TIP3 OH234614 2.073 10.744 21.094 -0.6144 -0.3785 -0.2121 26664TIP3 H134615 2.113 10.665 21.057 -2.4634 -1.4229 -0.1088 26664TIP3 H234616 1.982 10.719 21.110 -1.1954 1.7271 0.0312 26665TIP3 OH234617 3.463 1.168 0.064 -0.5299 0.3560 -0.4391 26665TIP3 H134618 3.505 1.083 0.075 -1.6902 -0.3023 -0.9479 26665TIP3 H234619 3.530 1.224 0.025 0.4651 -0.1074 0.5627 26666TIP3 OH234620 3.698 4.857 20.614 -0.1025 -0.0297 -0.3834 26666TIP3 H134621 3.711 4.951 20.625 0.6997 -0.1257 -0.4849 26666TIP3 H234622 3.656 4.849 20.529 -2.1040 0.3725 0.5062 26667TIP3 OH234623 0.349 1.177 20.698 -0.1210 -0.3262 0.0579 26667TIP3 H134624 0.327 1.241 20.765 -0.9780 -0.1366 -0.3895 26667TIP3 H234625 0.400 1.110 20.744 -1.5133 -0.7006 1.1177 26668TIP3 OH234626 2.660 6.159 21.113 -0.6011 -0.1121 -0.8554 26668TIP3 H134627 2.692 6.071 21.131 -1.6332 -0.2001 0.7402 26668TIP3 H234628 2.575 6.146 21.070 -0.4332 0.1120 -1.2641 26669TIP3 OH234629 3.739 3.361 19.467 -0.0626 0.3811 -0.1491 26669TIP3 H134630 3.780 3.380 19.383 1.0802 2.5522 0.8189 26669TIP3 H234631 3.674 3.293 19.447 0.5139 0.4618 -2.6563 26670TIP3 OH234632 9.192 1.858 19.797 -0.3143 -0.2917 -0.3743 26670TIP3 H134633 9.193 1.764 19.780 -0.2959 -0.7342 1.8116 26670TIP3 H234634 9.100 1.881 19.806 -0.2623 -0.4298 0.6162 26671TIP3 OH234635 0.131 2.983 2.917 -0.4887 -0.1259 -0.4938 26671TIP3 H134636 0.054 2.959 2.866 -1.3420 1.7649 -0.1554 26671TIP3 H234637 0.098 3.038 2.988 0.9471 -0.8634 0.8228 26672TIP3 OH234638 3.202 7.125 20.106 0.1230 -0.1362 0.2688 26672TIP3 H134639 3.280 7.179 20.117 -0.3344 0.5742 0.1061 26672TIP3 H234640 3.223 7.043 20.149 1.1362 -0.1238 -0.1770 26673TIP3 OH234641 2.642 10.167 19.017 -0.0978 -0.2563 -0.1818 26673TIP3 H134642 2.654 10.219 18.937 0.4051 1.1044 0.7293 26673TIP3 H234643 2.698 10.210 19.082 2.7585 -3.6922 -0.0587 26674TIP3 OH234644 2.037 9.858 20.728 -0.8033 0.4725 -0.5622 26674TIP3 H134645 1.987 9.933 20.761 -1.4787 0.2042 -0.9573 26674TIP3 H234646 2.069 9.886 20.642 0.9622 1.1732 0.2754 26675TIP3 OH234647 10.952 8.719 0.246 0.2598 -0.0638 0.5833 26675TIP3 H134648 11.032 8.765 0.223 -0.4676 0.9644 0.0225 26675TIP3 H234649 10.894 8.786 0.282 -0.7257 -0.5618 0.0019 26676TIP3 OH234650 0.886 1.061 3.200 -0.1102 0.2690 -0.2320 26676TIP3 H134651 0.848 0.982 3.239 -2.4615 0.8616 -1.1235 26676TIP3 H234652 0.963 1.029 3.153 -0.4363 -1.3464 0.2467 26677TIP3 OH234653 8.411 2.481 1.366 -0.3680 0.2798 0.1116 26677TIP3 H134654 8.436 2.502 1.276 -1.2056 0.5057 -0.0758 26677TIP3 H234655 8.479 2.522 1.419 0.1223 0.1655 -0.4109 26678TIP3 OH234656 7.361 7.991 21.880 -0.0894 -0.0916 -0.4587 26678TIP3 H134657 7.323 8.011 21.794 0.6158 0.5033 -0.6427 26678TIP3 H234658 7.439 7.940 21.860 1.3472 1.9697 -0.3326 26679TIP3 OH234659 7.874 4.196 1.012 -0.1471 -0.4459 -1.0217 26679TIP3 H134660 7.806 4.145 0.967 -1.0054 0.8062 -1.1960 26679TIP3 H234661 7.882 4.276 0.960 -0.0892 0.3738 0.2054 26680TIP3 OH234662 1.705 0.172 19.637 0.0605 -0.4531 0.1082 26680TIP3 H134663 1.744 0.248 19.595 -0.0694 -0.1016 0.6231 26680TIP3 H234664 1.777 0.131 19.685 -0.2751 0.4640 1.4515 26681TIP3 OH234665 10.726 3.267 1.035 -0.0387 0.2090 -0.1280 26681TIP3 H134666 10.740 3.178 1.003 0.0002 1.1112 -2.8479 26681TIP3 H234667 10.745 3.323 0.960 0.2992 2.5722 1.5931 26682TIP3 OH234668 4.941 2.423 20.202 -0.2347 0.0610 0.5941 26682TIP3 H134669 4.897 2.459 20.279 -0.5477 0.3024 0.3092 26682TIP3 H234670 4.969 2.336 20.228 -1.4853 -0.3739 0.5777 26683TIP3 OH234671 1.300 0.197 1.913 0.0154 0.1170 0.0266 26683TIP3 H134672 1.350 0.145 1.850 0.1149 2.9740 -2.4624 26683TIP3 H234673 1.364 0.223 1.979 0.6114 -0.4483 -0.3131 26684TIP3 OH234674 7.108 7.785 19.314 0.0937 -0.4001 -0.7240 26684TIP3 H134675 7.035 7.839 19.284 -0.0397 -1.1123 -1.7494 26684TIP3 H234676 7.132 7.821 19.399 -1.2629 0.0271 -0.5052 26685TIP3 OH234677 7.523 3.453 1.966 0.1701 0.2605 0.7094 26685TIP3 H134678 7.456 3.385 1.957 -0.0505 0.4965 0.5767 26685TIP3 H234679 7.588 3.431 1.899 0.3359 -0.0929 0.9822 26686TIP3 OH234680 1.802 7.914 21.852 0.6047 -0.5420 -0.3177 26686TIP3 H134681 1.845 7.858 21.787 1.0721 -0.7339 0.1563 26686TIP3 H234682 1.772 7.853 21.919 -1.0468 -0.5049 -0.9770 26687TIP3 OH234683 3.635 2.989 21.603 0.0080 -0.0710 0.5612 26687TIP3 H134684 3.623 2.896 21.582 2.0712 0.1250 -2.0763 26687TIP3 H234685 3.579 3.035 21.539 1.7386 0.4886 -0.6185 26688TIP3 OH234686 1.795 8.641 3.009 -0.5064 -0.5529 -0.2003 26688TIP3 H134687 1.864 8.577 3.029 -0.3498 -0.4774 -0.4945 26688TIP3 H234688 1.840 8.711 2.962 -0.6545 -0.1616 0.2306 26689TIP3 OH234689 7.641 2.717 2.412 -0.0736 -0.0725 -0.1571 26689TIP3 H134690 7.697 2.647 2.446 -0.3705 -0.6029 -0.7184 26689TIP3 H234691 7.701 2.788 2.391 0.3430 -0.4753 -0.3503 26690TIP3 OH234692 9.247 5.915 2.069 0.5145 -0.0536 0.0631 26690TIP3 H134693 9.236 5.955 2.156 0.8778 -0.2957 0.2245 26690TIP3 H234694 9.158 5.907 2.035 0.4762 1.8484 -0.4128 26691TIP3 OH234695 4.628 3.263 2.470 0.2845 0.1008 0.2084 26691TIP3 H134696 4.621 3.288 2.562 0.3701 -0.3748 0.3502 26691TIP3 H234697 4.539 3.271 2.436 0.2406 0.2229 0.3498 26692TIP3 OH234698 7.337 6.027 18.444 -0.2071 0.6622 0.0687 26692TIP3 H134699 7.297 6.029 18.531 -0.2603 -0.4640 0.0933 26692TIP3 H234700 7.422 6.069 18.455 -0.2362 0.5787 0.6597 26693TIP3 OH234701 9.107 7.791 3.399 0.1652 -0.2069 -0.4841 26693TIP3 H134702 9.039 7.732 3.366 0.8700 -2.1650 1.3515 26693TIP3 H234703 9.059 7.864 3.439 -0.8755 -1.4315 0.5619 26694TIP3 OH234704 4.398 3.046 0.933 0.4099 0.2520 0.0969 26694TIP3 H134705 4.377 3.000 0.852 -2.8375 1.8583 -0.1486 26694TIP3 H234706 4.419 3.135 0.905 -0.0293 0.6354 0.9599 26695TIP3 OH234707 9.629 6.305 19.013 0.1181 0.0753 0.5513 26695TIP3 H134708 9.684 6.370 18.969 -0.8413 0.8983 0.5348 26695TIP3 H234709 9.587 6.257 18.943 0.6815 -0.4464 0.5653 26696TIP3 OH234710 9.591 1.442 3.580 -0.0522 0.0993 0.1522 26696TIP3 H134711 9.615 1.534 3.593 2.4801 -0.6983 1.8361 26696TIP3 H234712 9.570 1.410 3.668 -1.5187 -0.8246 -0.5016 26697TIP3 OH234713 5.804 9.671 20.522 -0.1571 -0.0658 -0.0518 26697TIP3 H134714 5.822 9.579 20.502 -0.9158 -0.0670 -0.7720 26697TIP3 H234715 5.889 9.707 20.547 -0.0318 -1.2305 1.3629 26698TIP3 OH234716 11.324 9.629 22.276 0.4142 0.7993 0.0047 26698TIP3 H134717 11.360 9.604 22.361 0.8239 -0.2972 -0.4659 26698TIP3 H234718 11.353 9.559 22.217 1.0406 2.0770 -1.2610 26699TIP3 OH234719 11.406 4.676 21.360 -1.1424 -0.4330 -0.7051 26699TIP3 H134720 11.482 4.654 21.307 -0.4875 -1.0643 0.4631 26699TIP3 H234721 11.353 4.596 21.360 -2.2763 0.2696 -2.2298 26700TIP3 OH234722 9.471 7.711 18.516 -0.1464 -1.2033 -0.5217 26700TIP3 H134723 9.432 7.717 18.604 -0.4236 -1.6327 -0.6128 26700TIP3 H234724 9.432 7.633 18.478 0.9232 -1.7356 -0.5597 26701TIP3 OH234725 8.141 1.697 3.402 0.1928 0.0422 0.1341 26701TIP3 H134726 8.064 1.678 3.456 -0.3974 0.0991 -0.6703 26701TIP3 H234727 8.201 1.740 3.462 -0.4906 0.1931 0.7326 26702TIP3 OH234728 9.481 3.246 3.429 0.4800 -0.0964 0.4712 26702TIP3 H134729 9.397 3.219 3.391 1.9095 -1.4072 -2.1242 26702TIP3 H234730 9.517 3.165 3.466 2.4033 -0.7338 -2.4176 26703TIP3 OH234731 0.455 0.032 2.613 0.1369 0.1225 -0.2180 26703TIP3 H134732 0.429 0.105 2.670 -1.2423 0.0523 -0.7105 26703TIP3 H234733 0.417 -0.045 2.655 -0.3508 -0.0080 -0.8939 26704TIP3 OH234734 6.668 5.084 3.082 0.1748 0.3396 0.2075 26704TIP3 H134735 6.739 5.097 3.018 1.0279 -2.0338 0.5650 26704TIP3 H234736 6.669 4.990 3.099 -2.1232 0.4703 1.3662 26705TIP3 OH234737 9.110 10.635 21.945 -0.0236 0.3750 0.0641 26705TIP3 H134738 9.030 10.660 21.991 0.3045 0.6052 0.5043 26705TIP3 H234739 9.181 10.678 21.993 0.1613 2.5512 -1.9995 26706TIP3 OH234740 3.129 8.587 2.312 -0.0491 0.4458 0.4517 26706TIP3 H134741 3.185 8.647 2.362 -0.9745 -0.5071 2.7566 26706TIP3 H234742 3.042 8.597 2.352 -1.1889 0.6433 -1.9206 26707TIP3 OH234743 9.241 10.295 20.612 -0.1247 -0.5915 -0.6845 26707TIP3 H134744 9.174 10.248 20.661 -1.3590 2.1125 0.4426 26707TIP3 H234745 9.218 10.281 20.520 -0.5672 -1.9188 -0.3945 26708TIP3 OH234746 8.119 11.049 22.363 -0.1572 0.4271 -0.6015 26708TIP3 H134747 8.067 11.098 22.298 -1.4053 -2.3591 -1.8737 26708TIP3 H234748 8.071 10.967 22.374 3.0586 -1.5664 -0.4538 26709TIP3 OH234749 1.442 7.818 1.228 0.1479 0.1641 0.1495 26709TIP3 H134750 1.388 7.760 1.173 1.8149 -1.8580 0.5014 26709TIP3 H234751 1.531 7.785 1.217 0.6347 -0.0870 3.6981 26710TIP3 OH234752 10.402 8.143 1.642 0.4101 -0.2012 0.4091 26710TIP3 H134753 10.464 8.089 1.693 -0.7776 -0.7901 1.2843 26710TIP3 H234754 10.429 8.233 1.660 1.8215 -0.4547 -0.2862 26711TIP3 OH234755 6.761 5.425 0.333 -0.1517 0.2512 0.1163 26711TIP3 H134756 6.669 5.402 0.321 -0.1411 0.0646 0.3947 26711TIP3 H234757 6.766 5.455 0.423 0.2844 -0.8083 0.4562 26712TIP3 OH234758 2.929 2.043 22.278 -0.0323 -0.0251 0.2068 26712TIP3 H134759 2.947 1.959 22.234 1.6891 0.8776 -0.9138 26712TIP3 H234760 3.005 2.059 22.332 -0.3976 0.7709 0.4993 26713TIP3 OH234761 9.069 8.588 20.170 -0.3993 -0.3098 -0.2377 26713TIP3 H134762 9.067 8.684 20.171 -0.3634 -0.3037 -0.6341 26713TIP3 H234763 9.019 8.563 20.247 -1.3371 0.0167 -0.7283 26714TIP3 OH234764 2.376 4.368 1.948 0.3255 0.2393 -0.3058 26714TIP3 H134765 2.345 4.311 1.878 1.6129 0.9314 -1.4700 26714TIP3 H234766 2.296 4.408 1.982 -0.3229 -0.1027 -1.3648 26715TIP3 OH234767 2.589 1.069 21.807 -0.0211 -0.7817 -0.0147 26715TIP3 H134768 2.618 0.987 21.847 -1.0391 -1.2738 -0.2645 26715TIP3 H234769 2.640 1.076 21.726 -0.5727 -1.6353 -0.4452 26716TIP3 OH234770 5.347 10.163 20.871 -0.5547 0.6742 0.0168 26716TIP3 H134771 5.440 10.184 20.879 -0.7319 1.2247 0.7564 26716TIP3 H234772 5.341 10.070 20.892 0.2594 -0.2778 -3.3775 26717TIP3 OH234773 2.339 3.480 19.324 -0.1023 -0.2492 0.0461 26717TIP3 H134774 2.328 3.565 19.368 -0.1551 -0.0334 -0.3771 26717TIP3 H234775 2.345 3.417 19.395 0.6942 0.1959 0.3880 26718TIP3 OH234776 2.625 5.496 21.875 -0.4192 -0.3530 0.6771 26718TIP3 H134777 2.551 5.531 21.826 1.2268 -0.6722 -2.3135 26718TIP3 H234778 2.588 5.467 21.958 -3.5112 -0.0869 -0.4818 26719TIP3 OH234779 1.414 11.433 1.961 0.0360 0.2813 -0.3809 26719TIP3 H134780 1.420 11.473 1.874 2.8441 2.9489 0.8401 26719TIP3 H234781 1.505 11.425 1.989 -0.7834 -0.9284 2.1579 26720TIP3 OH234782 4.941 9.095 20.303 -0.1133 0.0085 -0.0523 26720TIP3 H134783 4.923 9.176 20.255 -0.3326 1.0246 1.6819 26720TIP3 H234784 4.856 9.069 20.338 0.2366 -0.0594 0.7695 26721TIP3 OH234785 8.092 10.045 3.212 0.3184 -1.2252 0.0520 26721TIP3 H134786 8.130 10.001 3.135 0.1904 -0.6461 -0.3494 26721TIP3 H234787 8.134 10.003 3.287 1.6610 -0.7010 -0.3780 26722TIP3 OH234788 7.070 10.834 20.496 0.0947 -0.1683 -0.2092 26722TIP3 H134789 7.005 10.904 20.503 -0.9000 -0.7994 -2.1789 26722TIP3 H234790 7.025 10.764 20.448 1.5956 -1.4802 0.1959 26723TIP3 OH234791 0.951 10.700 0.775 0.2329 -0.0333 -0.7213 26723TIP3 H134792 0.978 10.754 0.701 2.7323 0.5807 0.5502 26723TIP3 H234793 1.019 10.713 0.841 -1.4192 -1.2781 1.3548 26724TIP3 OH234794 7.088 7.888 3.848 0.0939 0.3051 -0.5205 26724TIP3 H134795 7.169 7.840 3.829 -0.7066 -1.1505 -0.3243 26724TIP3 H234796 7.117 7.979 3.860 1.8473 -0.3424 0.5118 26725TIP3 OH234797 4.808 4.421 3.319 -0.0119 -0.1518 -0.3402 26725TIP3 H134798 4.860 4.406 3.398 -0.6655 1.1113 0.3755 26725TIP3 H234799 4.872 4.450 3.254 0.2884 0.8498 0.3635 26726TIP3 OH234800 8.063 0.592 2.239 0.9494 -0.2667 0.2935 26726TIP3 H134801 8.100 0.653 2.176 0.4815 -0.6584 -0.3681 26726TIP3 H234802 8.061 0.508 2.194 -3.2376 0.1768 -0.7962 26727TIP3 OH234803 5.317 6.082 2.927 -0.1819 0.0555 0.5241 26727TIP3 H134804 5.263 6.043 2.859 1.0138 0.1102 -0.4997 26727TIP3 H234805 5.344 6.167 2.892 0.5354 0.0382 1.0012 26728TIP3 OH234806 1.558 8.199 1.177 -0.1806 -0.3548 0.2580 26728TIP3 H134807 1.565 8.269 1.242 -0.0948 -0.5381 0.4481 26728TIP3 H234808 1.644 8.197 1.136 -0.5396 0.4386 -0.5697 26729TIP3 OH234809 6.233 6.220 22.368 0.6918 0.3367 -0.0406 26729TIP3 H134810 6.218 6.217 22.274 2.0386 -0.9946 -0.2439 26729TIP3 H234811 6.276 6.305 22.382 -0.5737 1.0644 -0.4258 26730TIP3 OH234812 9.800 2.859 4.042 0.0738 0.6597 -0.0760 26730TIP3 H134813 9.723 2.828 3.995 1.2613 0.2342 -1.8770 26730TIP3 H234814 9.868 2.863 3.975 1.3267 2.1320 1.2138 26731TIP3 OH234815 1.525 8.966 20.969 0.1264 0.1859 0.0013 26731TIP3 H134816 1.487 8.879 20.982 -2.1517 1.2195 0.8874 26731TIP3 H234817 1.598 8.969 21.031 -0.6376 -0.6192 0.9918 26732TIP3 OH234818 7.715 0.190 19.639 0.6572 0.4328 -0.4206 26732TIP3 H134819 7.729 0.218 19.729 -0.2864 0.5702 -0.2994 26732TIP3 H234820 7.791 0.136 19.618 0.1395 -0.9179 1.0080 26733TIP3 OH234821 6.336 1.658 0.384 -0.0870 0.0257 0.0871 26733TIP3 H134822 6.279 1.583 0.399 0.8276 -0.5640 0.7338 26733TIP3 H234823 6.300 1.701 0.306 -1.7715 0.0443 0.8287 26734TIP3 OH234824 11.423 7.914 1.192 0.6356 -0.0145 0.0171 26734TIP3 H134825 11.465 7.938 1.109 1.0016 -1.5110 -0.2605 26734TIP3 H234826 11.330 7.923 1.174 0.7199 -0.0554 -0.4777 26735TIP3 OH234827 3.153 6.874 1.875 -0.4439 -0.2135 0.6198 26735TIP3 H134828 3.120 6.819 1.804 0.7558 -1.6639 1.1340 26735TIP3 H234829 3.075 6.900 1.924 -1.2981 0.8228 -1.1908 26736TIP3 OH234830 5.020 3.990 2.849 0.3520 0.2460 -0.5593 26736TIP3 H134831 5.100 3.945 2.820 0.7821 -0.9636 2.1818 26736TIP3 H234832 5.049 4.048 2.919 -1.1004 0.2007 0.1109 26737TIP3 OH234833 2.967 10.393 19.052 -0.2456 0.2637 -0.0985 26737TIP3 H134834 2.890 10.423 19.005 -0.1253 -1.7197 -1.6905 26737TIP3 H234835 2.933 10.340 19.124 -0.3658 0.5098 0.0295 26738TIP3 OH234836 6.792 10.746 0.783 0.1609 0.6903 0.0210 26738TIP3 H134837 6.849 10.770 0.857 -0.8633 0.3861 0.9354 26738TIP3 H234838 6.734 10.679 0.819 0.3457 -0.2576 -1.3762 26739TIP3 OH234839 9.095 6.621 3.187 -0.6316 0.2484 -0.1086 26739TIP3 H134840 9.105 6.527 3.168 -0.0896 0.4534 -0.9377 26739TIP3 H234841 9.059 6.657 3.106 -0.4106 0.8279 0.0512 26740TIP3 OH234842 1.875 9.664 2.411 -0.0423 -0.0031 -0.5266 26740TIP3 H134843 1.944 9.623 2.463 0.3883 -1.2173 -1.9869 26740TIP3 H234844 1.858 9.747 2.455 0.4496 -0.8730 1.3954 26741TIP3 OH234845 4.131 10.313 0.851 -0.0945 0.1728 0.4577 26741TIP3 H134846 4.170 10.321 0.764 0.3817 -0.5341 0.6007 26741TIP3 H234847 4.091 10.399 0.867 -1.9611 -0.2865 -1.2921 26742TIP3 OH234848 4.704 10.343 1.589 -0.2133 0.2730 -0.1507 26742TIP3 H134849 4.720 10.252 1.566 -1.6931 0.2110 -1.0830 26742TIP3 H234850 4.767 10.362 1.658 0.7957 -1.1470 -0.6427 26743TIP3 OH234851 5.092 4.628 2.794 0.3353 -0.3601 -0.1750 26743TIP3 H134852 5.076 4.534 2.785 3.3923 -0.9964 0.0621 26743TIP3 H234853 5.100 4.659 2.704 0.2867 -0.5024 -0.2294 26744TIP3 OH234854 2.710 6.730 19.270 -0.0509 0.4129 -0.3467 26744TIP3 H134855 2.624 6.711 19.234 0.2177 0.2104 -0.8955 26744TIP3 H234856 2.770 6.673 19.221 0.5601 1.4691 -0.8771 26745TIP3 OH234857 9.987 5.571 2.872 0.0025 0.0220 -0.1886 26745TIP3 H134858 10.074 5.582 2.833 0.7413 -2.8486 0.4175 26745TIP3 H234859 9.948 5.499 2.822 -1.3500 0.1463 0.6412 26746TIP3 OH234860 7.800 1.646 19.583 -0.0278 -0.3575 -0.1950 26746TIP3 H134861 7.747 1.613 19.510 3.7092 -1.0944 -2.8673 26746TIP3 H234862 7.846 1.569 19.616 0.8561 0.5272 0.7036 26747TIP3 OH234863 6.556 2.972 0.103 -0.3031 0.1283 0.7577 26747TIP3 H134864 6.641 3.013 0.120 -0.3439 1.3465 -1.4844 26747TIP3 H234865 6.578 2.886 0.067 -0.1215 -0.4469 2.1780 26748TIP3 OH234866 10.594 3.902 20.922 0.2504 0.7426 -0.1406 26748TIP3 H134867 10.563 3.815 20.948 0.8236 1.0169 1.5870 26748TIP3 H234868 10.597 3.898 20.827 -0.9900 -0.6909 -0.1671 26749TIP3 OH234869 6.683 5.488 1.665 -0.1191 0.1967 -0.4902 26749TIP3 H134870 6.680 5.480 1.760 1.1429 0.5386 -0.3973 26749TIP3 H234871 6.595 5.464 1.636 -0.3491 -0.5096 0.7109 26750TIP3 OH234872 10.730 4.804 2.540 0.3966 0.2543 0.2559 26750TIP3 H134873 10.722 4.870 2.471 -0.9317 -0.1792 -0.0347 26750TIP3 H234874 10.710 4.851 2.620 -1.4714 0.0524 -0.0472 26751TIP3 OH234875 2.755 3.723 3.653 0.4891 0.1489 -0.7627 26751TIP3 H134876 2.788 3.811 3.668 -0.7868 0.4141 0.7560 26751TIP3 H234877 2.773 3.676 3.734 -0.8545 -0.3098 -0.6912 26752TIP3 OH234878 10.639 1.122 0.100 0.3772 -0.0025 -0.0912 26752TIP3 H134879 10.723 1.148 0.138 -0.3119 0.6815 1.0314 26752TIP3 H234880 10.633 1.028 0.117 0.9647 -0.0716 -0.2637 26753TIP3 OH234881 10.728 7.743 19.610 0.0135 -0.3725 -0.0158 26753TIP3 H134882 10.773 7.799 19.547 0.9060 -0.2168 0.7329 26753TIP3 H234883 10.694 7.670 19.558 -0.4857 0.4562 -0.8804 26754TIP3 OH234884 7.488 9.277 0.277 -0.2225 0.0926 0.1703 26754TIP3 H134885 7.555 9.274 0.209 -0.0001 1.1692 0.3138 26754TIP3 H234886 7.414 9.321 0.235 -0.1594 0.5719 0.5504 26755TIP3 OH234887 2.518 9.567 2.436 0.1909 -0.3691 0.3431 26755TIP3 H134888 2.424 9.549 2.435 0.3102 -1.0297 -0.9317 26755TIP3 H234889 2.541 9.580 2.344 1.2577 0.3212 0.6859 26756TIP3 OH234890 8.233 3.282 3.008 0.3923 -0.3308 0.7452 26756TIP3 H134891 8.180 3.209 3.042 -0.2054 -0.3600 -0.2301 26756TIP3 H234892 8.201 3.358 3.056 -1.0532 -0.2278 -0.3147 26757TIP3 OH234893 4.701 9.172 22.401 0.0843 0.1407 -0.0254 26757TIP3 H134894 4.726 9.184 22.309 1.3670 -1.1605 0.1117 26757TIP3 H234895 4.737 9.086 22.424 -2.1847 -0.6055 1.0570 26758TIP3 OH234896 9.512 4.781 21.922 0.2480 -0.1065 1.0287 26758TIP3 H134897 9.528 4.869 21.890 -0.9442 -0.3193 -0.2362 26758TIP3 H234898 9.584 4.728 21.886 -0.0091 0.0238 0.3203 26759TIP3 OH234899 10.718 2.715 0.637 0.4914 -0.4628 -0.1475 26759TIP3 H134900 10.686 2.804 0.653 -0.4968 -0.3409 -2.4279 26759TIP3 H234901 10.752 2.686 0.722 1.1710 2.2052 0.5895 26760TIP3 OH234902 5.431 10.864 22.178 -0.1198 -0.0550 0.8365 26760TIP3 H134903 5.423 10.860 22.274 -0.5808 -0.1442 0.7958 26760TIP3 H234904 5.387 10.944 22.153 1.3250 0.7725 0.8216 26761TIP3 OH234905 9.409 1.801 20.025 -0.0347 0.0325 0.1073 26761TIP3 H134906 9.393 1.729 19.964 -1.0342 -0.5743 1.0527 26761TIP3 H234907 9.504 1.803 20.035 0.0500 -0.6999 -0.4549 26762TIP3 OH234908 3.408 4.223 1.827 0.4271 -0.0013 -0.8960 26762TIP3 H134909 3.347 4.173 1.880 2.1954 -0.6693 0.6305 26762TIP3 H234910 3.358 4.247 1.749 -1.4708 -1.2926 -0.1543 26763TIP3 OH234911 3.636 4.323 21.850 -0.0065 0.5121 -0.4540 26763TIP3 H134912 3.577 4.284 21.786 -0.5038 2.9309 -1.5708 26763TIP3 H234913 3.607 4.289 21.935 0.9614 -3.1476 -1.4230 26764TIP3 OH234914 1.975 1.643 0.978 -0.1161 0.1221 -0.0289 26764TIP3 H134915 2.068 1.655 0.998 -0.3304 0.3975 0.8534 26764TIP3 H234916 1.938 1.731 0.983 0.1254 0.5269 -3.4808 26765TIP3 OH234917 6.657 7.758 3.285 -0.0468 -0.4995 0.0913 26765TIP3 H134918 6.732 7.699 3.287 -0.0325 -0.4682 0.7153 26765TIP3 H234919 6.691 7.840 3.249 -0.0846 -0.8845 -0.8436 26766TIP3 OH234920 8.916 8.984 21.093 -0.0743 -0.5436 0.2889 26766TIP3 H134921 8.962 8.990 21.009 -0.2886 -0.9621 0.1430 26766TIP3 H234922 8.878 9.071 21.105 -1.2583 -0.8985 -0.7409 26767TIP3 OH234923 6.288 10.573 2.904 -0.0125 -0.1013 0.2729 26767TIP3 H134924 6.245 10.612 2.980 1.8532 3.4679 -0.2914 26767TIP3 H234925 6.381 10.583 2.921 0.4721 -0.2587 -1.9766 26768TIP3 OH234926 4.352 5.210 2.952 -0.7218 -0.0654 -0.3204 26768TIP3 H134927 4.425 5.238 2.897 -0.2865 1.4994 0.9984 26768TIP3 H234928 4.388 5.140 3.007 -0.5334 -0.0573 -0.4346 26769TIP3 OH234929 6.593 4.748 20.662 -0.2429 -0.3006 -0.3633 26769TIP3 H134930 6.671 4.737 20.609 -1.2148 0.8846 -2.1542 26769TIP3 H234931 6.589 4.842 20.679 0.0880 -0.6489 1.9700 26770TIP3 OH234932 3.942 3.127 3.936 0.4295 0.5992 0.6433 26770TIP3 H134933 3.976 3.067 4.003 -0.2651 0.5471 0.9521 26770TIP3 H234934 3.896 3.071 3.874 3.3460 0.2617 -1.4370 26771TIP3 OH234935 3.813 11.064 20.309 -0.0065 -0.7840 -0.2863 26771TIP3 H134936 3.731 11.107 20.286 0.8227 1.3052 0.3867 26771TIP3 H234937 3.852 11.040 20.225 -1.4558 -2.2108 -0.6013 26772TIP3 OH234938 11.395 2.396 0.066 -0.5487 0.2982 -0.8272 26772TIP3 H134939 11.482 2.358 0.055 -1.0914 -1.1258 -0.4455 26772TIP3 H234940 11.402 2.484 0.028 1.1532 0.3695 -0.4249 26773TIP3 OH234941 4.264 8.011 3.369 -0.0921 -1.0037 -0.5519 26773TIP3 H134942 4.242 8.040 3.458 -0.2243 -1.1680 -0.5308 26773TIP3 H234943 4.330 7.944 3.381 -0.2944 -1.2059 -0.5638 26774TIP3 OH234944 0.190 0.715 21.615 0.1060 -0.3767 -0.4763 26774TIP3 H134945 0.264 0.765 21.580 -1.0728 2.6942 1.0207 26774TIP3 H234946 0.114 0.772 21.602 -1.2487 -1.4536 1.9858 26775TIP3 OH234947 8.181 3.738 21.314 0.4302 -0.2980 0.2049 26775TIP3 H134948 8.251 3.675 21.329 1.3128 0.5408 -0.3124 26775TIP3 H234949 8.174 3.743 21.219 1.7964 1.8965 0.1676 26776TIP3 OH234950 3.649 7.285 0.791 0.3153 -0.3814 -0.0977 26776TIP3 H134951 3.654 7.294 0.696 0.1875 -1.1739 -0.1820 26776TIP3 H234952 3.555 7.287 0.810 0.3664 1.2081 0.1706 26777TIP3 OH234953 0.291 5.044 1.563 0.1570 0.2362 -0.4943 26777TIP3 H134954 0.385 5.047 1.544 -0.0941 -0.2165 -1.9511 26777TIP3 H234955 0.254 5.115 1.512 -0.1277 1.5151 1.4056 26778TIP3 OH234956 10.253 0.864 21.407 -0.9103 -0.0709 -0.2686 26778TIP3 H134957 10.199 0.938 21.434 -0.2034 -0.4236 2.4451 26778TIP3 H234958 10.247 0.802 21.480 2.1743 -0.6088 -0.3418 26779TIP3 OH234959 10.130 8.236 0.503 -0.3205 -0.6700 -0.6100 26779TIP3 H134960 10.069 8.166 0.527 -1.1902 0.4219 0.4784 26779TIP3 H234961 10.074 8.309 0.477 0.4418 0.6180 1.1352 26780TIP3 OH234962 7.393 2.112 20.276 -0.5378 0.9480 -0.0642 26780TIP3 H134963 7.465 2.052 20.295 -0.1010 1.5762 0.3349 26780TIP3 H234964 7.338 2.065 20.214 0.0485 0.3287 -0.1309 26781TIP3 OH234965 4.436 3.834 3.116 -0.5477 0.1491 -0.0662 26781TIP3 H134966 4.498 3.894 3.075 -0.9855 -0.0135 -0.9986 26781TIP3 H234967 4.471 3.819 3.204 1.5641 -1.1227 -1.0475 26782TIP3 OH234968 0.066 8.539 1.968 0.6788 0.2612 0.1684 26782TIP3 H134969 0.146 8.486 1.967 -0.2922 -1.4400 2.5410 26782TIP3 H234970 0.073 8.591 2.048 0.4013 1.8482 -0.7942 26783TIP3 OH234971 1.179 7.722 1.791 0.2480 -0.0802 -0.0184 26783TIP3 H134972 1.204 7.713 1.883 0.6046 1.1326 0.0197 26783TIP3 H234973 1.224 7.651 1.746 1.9029 0.6404 0.4145 26784TIP3 OH234974 5.286 10.970 21.266 0.5252 -0.0996 0.4407 26784TIP3 H134975 5.320 10.932 21.346 -0.5159 -1.6916 0.1885 26784TIP3 H234976 5.342 10.935 21.197 0.0628 -0.5722 0.2879 26785TIP3 OH234977 10.211 0.219 20.277 -0.2648 0.2592 -0.3942 26785TIP3 H134978 10.150 0.259 20.340 -1.4741 1.6151 -2.3018 26785TIP3 H234979 10.298 0.241 20.312 -0.8231 -0.6109 1.7174 26786TIP3 OH234980 7.751 0.126 2.008 0.2366 -0.5377 0.2183 26786TIP3 H134981 7.718 0.051 2.057 0.2281 0.6969 2.2126 26786TIP3 H234982 7.822 0.161 2.061 0.6328 0.5235 -0.9463 26787TIP3 OH234983 11.297 7.514 2.619 0.6117 -0.5382 0.4854 26787TIP3 H134984 11.351 7.570 2.563 -1.8013 -0.1481 -1.6340 26787TIP3 H234985 11.215 7.562 2.629 -0.0631 -1.9377 1.9817 26788TIP3 OH234986 10.507 2.908 21.310 0.4314 -0.0317 -0.5552 26788TIP3 H134987 10.599 2.899 21.336 0.3304 -0.7522 -0.4201 26788TIP3 H234988 10.511 2.930 21.216 0.7252 -1.5793 -0.9339 26789TIP3 OH234989 0.017 6.910 1.280 0.6279 0.8689 0.0203 26789TIP3 H134990 0.018 6.987 1.224 0.6336 -0.2894 -1.6376 26789TIP3 H234991 0.057 6.940 1.362 1.6759 2.3334 -0.9656 26790TIP3 OH234992 1.514 3.536 21.687 -0.3941 0.6320 -0.0032 26790TIP3 H134993 1.459 3.460 21.669 -0.6175 1.3196 -2.5268 26790TIP3 H234994 1.509 3.547 21.782 -1.7198 -1.4649 0.2267 26791TIP3 OH234995 7.227 2.020 0.753 -0.2765 -0.9409 -0.4728 26791TIP3 H134996 7.257 2.105 0.787 0.5085 -1.4986 0.2683 26791TIP3 H234997 7.134 2.018 0.772 -0.3607 -0.1235 -0.7490 26792TIP3 OH234998 3.370 1.827 2.594 -0.2974 -0.2458 -0.1422 26792TIP3 H134999 3.395 1.747 2.548 -0.6733 -1.1933 1.2343 26792TIP3 H235000 3.412 1.819 2.680 -0.1768 1.1456 -0.0472 26793TIP3 OH235001 0.350 9.354 2.389 -0.5558 0.5893 0.3808 26793TIP3 H135002 0.437 9.324 2.415 -0.0156 1.4313 -0.3910 26793TIP3 H235003 0.306 9.276 2.357 1.1324 0.6634 -2.4868 26794TIP3 OH235004 2.740 2.838 21.619 0.1847 0.6032 0.2602 26794TIP3 H135005 2.737 2.891 21.539 4.0445 -0.3966 -0.7132 26794TIP3 H235006 2.669 2.775 21.608 0.6325 0.4523 -2.4726 26795TIP3 OH235007 9.400 0.754 1.442 0.5463 0.2086 0.0676 26795TIP3 H135008 9.431 0.721 1.526 -2.9045 -2.3797 0.5388 26795TIP3 H235009 9.340 0.825 1.466 -0.3499 -0.4551 -0.1705 26796TIP3 OH235010 7.519 6.797 0.568 0.2142 0.0513 0.3084 26796TIP3 H135011 7.564 6.872 0.529 1.0763 0.6341 2.2986 26796TIP3 H235012 7.518 6.816 0.662 -2.0250 -1.1384 0.5933 26797TIP3 OH235013 10.010 1.565 1.876 0.4135 0.1878 0.4715 26797TIP3 H135014 10.091 1.599 1.913 0.3119 -0.2615 1.1440 26797TIP3 H235015 9.958 1.642 1.856 -0.1268 0.4817 2.6722 26798TIP3 OH235016 0.392 0.780 19.915 -0.5244 0.7209 0.1816 26798TIP3 H135017 0.423 0.870 19.904 -1.1398 0.7153 -1.9148 26798TIP3 H235018 0.298 0.789 19.930 -0.5551 0.4390 0.1637 26799TIP3 OH235019 3.329 1.876 21.221 -0.0982 0.8009 -0.4889 26799TIP3 H135020 3.360 1.831 21.143 0.4450 1.2248 -0.5219 26799TIP3 H235021 3.340 1.969 21.202 0.4866 0.8982 0.2683 26800TIP3 OH235022 7.198 1.244 20.517 -0.1093 0.3823 -0.0932 26800TIP3 H135023 7.261 1.206 20.456 -0.0767 0.3686 -0.0502 26800TIP3 H235024 7.172 1.327 20.476 -1.6219 -0.5631 -1.1479 26801TIP3 OH235025 4.026 2.692 2.850 0.3658 -0.6855 -0.1214 26801TIP3 H135026 3.960 2.745 2.806 1.0712 0.4426 0.1512 26801TIP3 H235027 3.987 2.605 2.856 -0.5727 -0.3455 -1.1038 26802TIP3 OH235028 2.780 1.083 0.384 0.3269 -0.3618 0.0862 26802TIP3 H135029 2.750 1.173 0.399 -0.8977 -0.0891 -3.1549 26802TIP3 H235030 2.865 1.094 0.340 -0.0970 -0.7058 -0.8548 26803TIP3 OH235031 9.706 6.171 3.372 0.4406 -0.0225 -0.0851 26803TIP3 H135032 9.787 6.193 3.419 -0.2201 1.2356 0.4978 26803TIP3 H235033 9.736 6.137 3.288 1.6040 -0.6316 0.5441 26804TIP3 OH235034 1.268 3.607 22.520 0.5135 -0.8133 0.1119 26804TIP3 H135035 1.279 3.690 22.472 1.8695 -0.7910 0.4176 26804TIP3 H235036 1.311 3.542 22.465 0.7227 -1.0539 0.5554 26805TIP3 OH235037 9.165 4.461 0.438 -0.0523 0.6016 0.0350 26805TIP3 H135038 9.226 4.388 0.450 -0.0744 0.4692 -0.6030 26805TIP3 H235039 9.114 4.436 0.361 -0.3612 1.0914 0.0787 26806TIP3 OH235040 6.190 4.626 1.339 0.3328 -0.4284 -0.4280 26806TIP3 H135041 6.172 4.625 1.245 -0.3995 0.9784 -0.3230 26806TIP3 H235042 6.281 4.595 1.346 0.7362 0.3836 -1.6994 26807TIP3 OH235043 5.032 10.816 2.079 -0.3785 -0.5025 0.1378 26807TIP3 H135044 4.974 10.863 2.019 -0.9226 -0.6551 0.5382 26807TIP3 H235045 5.021 10.861 2.163 1.0395 0.2633 -0.0627 26808TIP3 OH235046 11.093 6.879 0.640 -0.2432 -0.2681 0.1022 26808TIP3 H135047 11.139 6.873 0.723 -0.6089 -1.0285 0.2554 26808TIP3 H235048 11.082 6.789 0.612 0.3852 -0.0077 -1.0609 26809TIP3 OH235049 3.891 4.547 21.614 -0.1323 0.2279 -0.3551 26809TIP3 H135050 3.979 4.512 21.601 -0.8937 -1.4192 -1.5112 26809TIP3 H235051 3.839 4.507 21.544 -2.3535 -1.0217 1.8209 26810TIP3 OH235052 8.241 7.865 4.318 0.1527 0.4454 0.1491 26810TIP3 H135053 8.150 7.893 4.332 0.5047 1.0660 1.3491 26810TIP3 H235054 8.289 7.902 4.392 1.2844 -0.3847 -0.1404 26811TIP3 OH235055 5.261 9.211 2.367 -0.2274 0.2177 -0.1662 26811TIP3 H135056 5.249 9.119 2.391 -2.8012 0.3218 -0.8243 26811TIP3 H235057 5.230 9.217 2.277 -0.0397 1.7303 -0.1542 26812TIP3 OH235058 1.158 8.921 2.535 0.2862 0.0097 -0.1705 26812TIP3 H135059 1.160 9.017 2.531 0.3868 0.0270 0.2167 26812TIP3 H235060 1.119 8.894 2.452 0.3326 0.3842 -0.3156 26813TIP3 OH235061 9.666 8.576 1.530 -0.0549 0.7046 0.4785 26813TIP3 H135062 9.636 8.667 1.537 1.1475 1.0499 1.3571 26813TIP3 H235063 9.605 8.526 1.585 -1.4563 0.7542 -0.9391 26814TIP3 OH235064 1.821 4.082 2.996 0.5278 -0.2357 0.0366 26814TIP3 H135065 1.785 4.052 3.079 0.1776 -0.3904 -0.1692 26814TIP3 H235066 1.797 4.174 2.992 -0.1219 -0.4104 -0.2411 26815TIP3 OH235067 4.769 5.251 1.452 -0.1073 -0.5089 -0.6384 26815TIP3 H135068 4.696 5.291 1.498 -1.1824 0.4474 -3.0054 26815TIP3 H235069 4.842 5.256 1.513 -1.7152 -0.4501 1.3771 26816TIP3 OH235070 10.752 11.154 0.748 0.1083 0.1627 -0.0436 26816TIP3 H135071 10.677 11.210 0.728 -0.5139 -0.9621 -1.0001 26816TIP3 H235072 10.753 11.149 0.843 0.8457 2.6191 0.1585 26817TIP3 OH235073 9.588 4.355 21.891 -0.2821 -0.2291 0.0982 26817TIP3 H135074 9.572 4.386 21.802 -1.0461 1.2175 0.6953 26817TIP3 H235075 9.507 4.373 21.938 0.0632 -1.0830 1.0693 26818TIP3 OH235076 5.775 7.700 1.165 -0.2873 -0.1804 0.2325 26818TIP3 H135077 5.721 7.732 1.092 -0.5497 -0.7651 0.1682 26818TIP3 H235078 5.853 7.755 1.162 0.7235 -1.6190 -1.8916 26819TIP3 OH235079 1.282 1.698 2.601 -0.1643 -0.1162 0.1685 26819TIP3 H135080 1.240 1.685 2.516 0.7101 -0.5939 -0.2002 26819TIP3 H235081 1.287 1.611 2.639 -1.1900 0.1775 1.0410 26820TIP3 OH235082 1.600 4.425 22.141 -0.3268 -0.0445 0.0027 26820TIP3 H135083 1.591 4.334 22.114 -0.9168 -0.4187 1.3578 26820TIP3 H235084 1.691 4.431 22.172 -0.5889 -0.4645 0.8831 26821TIP3 OH235085 3.389 7.271 22.139 -0.2556 -0.3394 -0.4760 26821TIP3 H135086 3.322 7.312 22.083 -0.4640 -0.0788 -0.0411 26821TIP3 H235087 3.406 7.187 22.097 -2.7567 -1.5793 0.7703 26822TIP3 OH235088 7.646 9.967 3.116 -0.0854 0.1546 0.0575 26822TIP3 H135089 7.631 10.056 3.150 -0.8260 -0.6039 1.8213 26822TIP3 H235090 7.559 9.928 3.111 0.3018 -0.7039 -0.0871 26823TIP3 OH235091 7.055 1.215 0.522 -0.5840 -0.1286 -0.4648 26823TIP3 H135092 7.035 1.299 0.564 -1.4844 -0.9526 0.8605 26823TIP3 H235093 7.108 1.237 0.446 -0.6732 1.6221 -0.0503 26824TIP3 OH235094 5.221 5.109 0.567 -0.0240 0.1132 0.2884 26824TIP3 H135095 5.258 5.165 0.635 1.7459 -0.0284 -0.5031 26824TIP3 H235096 5.253 5.147 0.485 -1.4559 -0.1860 -0.4578 26825TIP3 OH235097 1.729 7.337 2.900 -0.0562 -0.0114 -0.2053 26825TIP3 H135098 1.642 7.353 2.863 0.6530 1.7069 -1.2342 26825TIP3 H235099 1.786 7.328 2.824 0.7987 -0.3725 0.4646 26826TIP3 OH235100 5.428 6.896 0.658 -0.2914 -0.1054 0.0296 26826TIP3 H135101 5.515 6.932 0.675 -0.4030 0.5612 -0.7315 26826TIP3 H235102 5.416 6.905 0.563 -2.1530 2.1570 0.3666 26827TIP3 OH235103 2.233 0.889 19.490 0.8094 0.0955 -0.0690 26827TIP3 H135104 2.211 0.973 19.531 -0.0092 -0.0403 -0.2155 26827TIP3 H235105 2.326 0.896 19.469 1.4415 -0.0358 2.3339 26828TIP3 OH235106 6.102 10.245 1.243 0.0710 0.1566 -0.7707 26828TIP3 H135107 6.046 10.315 1.277 0.4766 0.3876 -0.5729 26828TIP3 H235108 6.187 10.261 1.282 -0.3848 -1.8665 1.2435 26829TIP3 OH235109 4.391 5.615 2.806 -0.3025 -0.1509 0.3184 26829TIP3 H135110 4.326 5.646 2.870 -1.1579 1.5743 -1.3032 26829TIP3 H235111 4.474 5.649 2.840 -0.8320 1.3344 0.2155 26830TIP3 OH235112 7.491 0.987 3.719 0.0075 -0.1476 -0.1673 26830TIP3 H135113 7.546 0.994 3.797 -0.6994 -1.3081 0.4647 26830TIP3 H235114 7.550 0.957 3.650 0.6316 0.8523 -0.1014 26831TIP3 OH235115 8.335 1.379 18.850 -0.1023 0.3148 0.1192 26831TIP3 H135116 8.272 1.384 18.778 1.5509 -3.6779 -1.8986 26831TIP3 H235117 8.410 1.429 18.819 0.2971 -0.7229 -0.6434 26832TIP3 OH235118 8.051 4.207 19.224 0.1081 -0.1787 0.4312 26832TIP3 H135119 8.035 4.114 19.237 0.9041 -0.3057 0.5301 26832TIP3 H235120 7.970 4.240 19.184 -0.5376 -0.7187 1.2623 26833TIP3 OH235121 2.088 10.146 0.630 0.7225 0.0802 -0.0529 26833TIP3 H135122 2.166 10.099 0.661 1.1633 1.0223 0.3179 26833TIP3 H235123 2.088 10.228 0.680 0.9081 1.2242 -1.8106 26834TIP3 OH235124 5.914 2.369 18.964 0.1501 -0.6000 -0.0897 26834TIP3 H135125 5.842 2.432 18.967 1.6694 1.2248 -0.0294 26834TIP3 H235126 5.871 2.284 18.963 -1.9964 0.4100 0.0222 26835TIP3 OH235127 2.916 10.870 20.964 0.0857 -0.3121 -0.0374 26835TIP3 H135128 2.823 10.864 20.986 0.3932 0.9541 1.8005 26835TIP3 H235129 2.918 10.921 20.883 -0.7734 1.2929 0.8982 26836TIP3 OH235130 4.366 3.864 20.966 0.0137 -1.0252 0.0838 26836TIP3 H135131 4.451 3.891 20.933 0.4065 -1.8575 0.3935 26836TIP3 H235132 4.374 3.870 21.061 -0.4752 -0.5264 0.1012 26837TIP3 OH235133 10.489 10.107 19.042 0.1151 -0.1872 -0.0731 26837TIP3 H135134 10.500 10.013 19.027 0.6903 -0.0224 -0.7139 26837TIP3 H235135 10.415 10.131 18.986 0.1029 -0.2126 -0.0677 26838TIP3 OH235136 11.202 9.212 0.812 -0.2404 0.0686 -0.3041 26838TIP3 H135137 11.196 9.294 0.861 -1.8195 -0.7242 0.9200 26838TIP3 H235138 11.142 9.153 0.857 0.1956 -1.4987 -1.6921 26839TIP3 OH235139 4.781 0.412 1.961 1.0374 -0.2658 -0.6327 26839TIP3 H135140 4.813 0.460 1.885 0.5583 2.1803 0.6197 26839TIP3 H235141 4.733 0.338 1.924 0.8017 0.8543 -2.7220 26840TIP3 OH235142 8.250 8.039 1.089 0.1129 -0.4211 -0.3558 26840TIP3 H135143 8.271 7.961 1.038 -1.5284 -1.0756 -0.0889 26840TIP3 H235144 8.213 8.100 1.026 -2.1426 -1.3198 -0.0018 26841TIP3 OH235145 11.478 7.461 2.189 0.4842 -0.1977 0.2234 26841TIP3 H135146 11.460 7.504 2.105 -1.0924 0.4801 0.8741 26841TIP3 H235147 11.543 7.516 2.232 1.1019 -0.4066 -0.4270 26842TIP3 OH235148 1.410 1.849 2.368 0.0910 -0.6672 -0.3182 26842TIP3 H135149 1.351 1.875 2.439 0.3431 -0.4992 -0.1701 26842TIP3 H235150 1.362 1.780 2.322 -1.1163 0.8279 -1.4435 26843TIP3 OH235151 9.195 1.356 3.689 0.1179 -0.0501 -0.4422 26843TIP3 H135152 9.252 1.279 3.691 -0.5499 -0.5782 -1.0923 26843TIP3 H235153 9.180 1.377 3.781 2.5786 1.0514 -0.2238 26844TIP3 OH235154 7.445 8.417 2.906 -0.0315 -0.0270 0.0053 26844TIP3 H135155 7.431 8.512 2.901 0.7072 0.0865 -0.0738 26844TIP3 H235156 7.541 8.408 2.909 0.0309 -0.9025 -2.6282 26845TIP3 OH235157 6.460 8.456 21.562 -0.2355 0.1299 0.6824 26845TIP3 H135158 6.515 8.387 21.599 -0.8475 -0.7030 0.0711 26845TIP3 H235159 6.508 8.537 21.579 0.1133 -0.3544 2.1324 26846TIP3 OH235160 8.500 1.292 2.927 0.2462 0.5546 0.1826 26846TIP3 H135161 8.463 1.204 2.917 -0.8046 1.0903 -0.7482 26846TIP3 H235162 8.552 1.286 3.008 2.0930 -1.5599 -1.0228 26847TIP3 OH235163 3.149 4.255 3.563 -0.4719 0.1557 0.4856 26847TIP3 H135164 3.178 4.323 3.503 0.3473 -2.3887 -2.2673 26847TIP3 H235165 3.054 4.259 3.561 -0.4334 1.0460 0.2068 26848TIP3 OH235166 7.610 5.400 21.055 0.3417 -0.6917 0.0253 26848TIP3 H135167 7.519 5.416 21.032 -0.2725 2.7970 3.7310 26848TIP3 H235168 7.614 5.306 21.074 -3.0688 -0.6547 1.6468 26849TIP3 OH235169 8.089 10.587 1.351 0.1460 -0.0777 -0.0024 26849TIP3 H135170 8.061 10.678 1.336 1.9762 0.8278 1.5801 26849TIP3 H235171 8.009 10.540 1.372 -1.0174 0.8525 -2.0817 26850TIP3 OH235172 5.025 4.063 21.746 -0.4953 0.2257 -0.2580 26850TIP3 H135173 5.063 4.085 21.661 1.3233 1.3140 0.7555 26850TIP3 H235174 4.962 3.994 21.727 -1.1525 1.3646 -2.6582 26851TIP3 OH235175 9.733 3.100 4.113 0.1237 0.0135 0.2051 26851TIP3 H135176 9.687 3.098 4.196 -1.6374 -1.3427 -0.7469 26851TIP3 H235177 9.762 3.010 4.098 -0.6239 -0.0299 -1.1771 26852TIP3 OH235178 11.005 0.147 3.330 0.2861 -0.7156 0.3186 26852TIP3 H135179 11.101 0.154 3.323 0.1416 1.2703 -0.3031 26852TIP3 H235180 10.979 0.224 3.381 -1.1765 0.3368 -1.8348 26853TIP3 OH235181 6.053 1.794 0.726 -0.4232 0.5929 0.6146 26853TIP3 H135182 6.059 1.864 0.790 -1.7064 -0.6339 2.1496 26853TIP3 H235183 5.966 1.755 0.740 -1.0706 0.6857 -2.3296 26854TIP3 OH235184 0.117 1.749 2.023 0.5572 0.1940 0.5130 26854TIP3 H135185 0.173 1.781 2.093 1.9449 -1.8257 0.4205 26854TIP3 H235186 0.177 1.710 1.960 -0.8524 -0.7089 -0.3199 26855TIP3 OH235187 3.831 10.803 20.808 0.1706 -0.0707 0.1214 26855TIP3 H135188 3.906 10.796 20.869 -0.3424 -0.7605 0.6915 26855TIP3 H235189 3.795 10.715 20.805 -1.7139 0.6102 1.2586 26856TIP3 OH235190 7.020 0.547 0.320 0.0656 -1.0731 -0.2489 26856TIP3 H135191 6.976 0.629 0.342 -0.0076 -1.1629 -0.0572 26856TIP3 H235192 7.100 0.573 0.276 -0.2687 -0.9055 -0.7745 26857TIP3 OH235193 5.652 4.099 20.245 -0.2453 0.6647 0.7670 26857TIP3 H135194 5.727 4.081 20.301 0.0523 0.3460 0.2747 26857TIP3 H235195 5.592 4.148 20.301 0.2027 0.6743 1.2520 26858TIP3 OH235196 1.026 11.491 0.329 -0.1206 0.3150 -0.1163 26858TIP3 H135197 1.045 11.559 0.265 -0.8221 1.4152 0.8130 26858TIP3 H235198 0.963 11.434 0.286 -1.1902 1.4887 -0.1527 26859TIP3 OH235199 6.752 1.911 2.915 -0.5368 -0.4692 0.1601 26859TIP3 H135200 6.835 1.908 2.962 -0.7328 -4.2344 0.5657 26859TIP3 H235201 6.774 1.950 2.830 1.3262 -0.0153 0.8112 26860TIP3 OH235202 1.812 6.740 20.681 -0.0938 0.0810 -0.2411 26860TIP3 H135203 1.829 6.772 20.592 0.4206 0.8794 0.1369 26860TIP3 H235204 1.897 6.744 20.725 0.0230 -1.9204 -0.1935 26861TIP3 OH235205 8.382 8.847 19.812 -0.2752 0.0468 0.4608 26861TIP3 H135206 8.340 8.839 19.726 -0.7848 0.2882 0.6836 26861TIP3 H235207 8.470 8.878 19.792 0.0102 -1.0350 -0.0588 26862TIP3 OH235208 7.593 11.239 22.358 -0.1542 0.0601 -0.6217 26862TIP3 H135209 7.622 11.217 22.269 3.6032 -0.8750 0.6468 26862TIP3 H235210 7.619 11.331 22.368 1.1244 -0.3523 0.0393 26863TIP3 OH235211 7.014 6.216 19.199 0.0181 -0.2795 0.2994 26863TIP3 H135212 6.978 6.134 19.235 -0.5417 0.2557 1.0014 26863TIP3 H235213 7.079 6.244 19.264 0.7918 -0.5669 -0.3328 26864TIP3 OH235214 8.990 0.363 0.588 0.7005 0.1550 0.2314 26864TIP3 H135215 8.957 0.274 0.581 -0.2300 0.4676 0.4567 26864TIP3 H235216 8.937 0.403 0.656 0.9865 0.9381 0.0083 26865TIP3 OH235217 2.801 1.380 0.066 -0.6089 0.2183 0.1664 26865TIP3 H135218 2.872 1.444 0.059 -0.4129 0.0329 0.4474 26865TIP3 H235219 2.844 1.300 0.097 -0.8367 -0.0774 -0.2796 26866TIP3 OH235220 9.431 7.805 1.029 0.0643 -0.1140 0.1222 26866TIP3 H135221 9.491 7.743 0.990 -0.3365 -0.9815 0.8408 26866TIP3 H235222 9.355 7.752 1.056 -0.4164 0.7253 0.4712 26867TIP3 OH235223 4.675 3.938 2.104 0.3145 0.1475 0.6575 26867TIP3 H135224 4.723 3.889 2.172 -2.5099 -1.4282 1.6858 26867TIP3 H235225 4.656 3.872 2.037 0.2807 0.9298 -0.1100 26868TIP3 OH235226 4.767 3.234 21.376 0.0764 0.0301 0.1916 26868TIP3 H135227 4.761 3.217 21.282 3.1401 0.9460 -0.2848 26868TIP3 H235228 4.717 3.163 21.416 0.5778 -1.7421 -2.0711 26869TIP3 OH235229 4.027 8.811 1.844 -0.5378 0.1646 -0.0420 26869TIP3 H135230 3.991 8.875 1.782 -1.4015 -0.0009 0.2729 26869TIP3 H235231 4.021 8.853 1.929 2.7721 1.3338 -0.2371 26870TIP3 OH235232 7.426 3.815 1.962 0.0879 0.2723 0.2052 26870TIP3 H135233 7.397 3.768 1.884 2.4396 -1.9668 0.5580 26870TIP3 H235234 7.503 3.864 1.933 0.9493 -0.5399 1.0734 26871TIP3 OH235235 7.650 7.990 20.500 0.1218 -0.2078 0.4185 26871TIP3 H135236 7.659 7.980 20.405 0.7343 -0.4082 0.4993 26871TIP3 H235237 7.600 7.914 20.528 -1.1202 0.4619 0.0983 26872TIP3 OH235238 2.378 11.455 21.743 0.0035 -0.2299 0.0884 26872TIP3 H135239 2.404 11.489 21.658 1.0020 -1.9405 -0.3106 26872TIP3 H235240 2.338 11.370 21.725 0.1284 -0.5740 1.3071 26873TIP3 OH235241 11.112 3.379 2.214 -0.1821 0.5058 0.4518 26873TIP3 H135242 11.107 3.410 2.304 2.4648 -1.0222 1.2121 26873TIP3 H235243 11.052 3.305 2.211 -0.8876 1.0522 0.6869 26874TIP3 OH235244 11.443 6.567 19.396 0.1136 0.3133 0.0068 26874TIP3 H135245 11.500 6.643 19.387 -0.2012 0.6197 0.5231 26874TIP3 H235246 11.419 6.544 19.307 0.2297 0.8118 -0.1567 26875TIP3 OH235247 10.484 1.742 22.115 -0.4256 -0.0359 0.6799 26875TIP3 H135248 10.417 1.676 22.095 -1.7180 1.2726 0.5166 26875TIP3 H235249 10.434 1.818 22.145 0.8311 1.6715 -1.2728 26876TIP3 OH235250 6.221 0.290 1.500 -0.0730 0.2057 -0.0149 26876TIP3 H135251 6.171 0.332 1.569 -1.2097 -2.4983 0.9248 26876TIP3 H235252 6.268 0.362 1.457 -1.3579 2.2797 1.8651 26877TIP3 OH235253 2.723 3.710 22.037 0.2697 -0.2202 0.1151 26877TIP3 H135254 2.810 3.751 22.038 0.0155 0.4325 -1.5372 26877TIP3 H235255 2.662 3.783 22.044 -0.1637 -0.3720 -1.5237 26878TIP3 OH235256 11.250 6.760 20.555 0.4132 -0.2187 -0.2049 26878TIP3 H135257 11.302 6.829 20.596 1.5929 -0.9898 -0.3793 26878TIP3 H235258 11.257 6.777 20.461 1.2189 -0.9106 -0.2843 26879TIP3 OH235259 7.624 7.673 2.049 0.3571 -0.1865 -0.1504 26879TIP3 H135260 7.700 7.727 2.029 0.3176 -0.3057 -0.6405 26879TIP3 H235261 7.660 7.595 2.091 0.3955 0.3087 0.7402 26880TIP3 OH235262 6.464 11.245 2.920 -0.7754 0.0415 -0.4457 26880TIP3 H135263 6.434 11.184 2.853 -1.1175 -0.2397 -0.0444 26880TIP3 H235264 6.507 11.315 2.872 2.1943 -1.8393 -0.8681 26881TIP3 OH235265 9.144 3.297 4.529 0.0273 -0.1043 -0.1656 26881TIP3 H135266 9.076 3.302 4.596 -0.9948 -0.8010 -1.1179 26881TIP3 H235267 9.110 3.350 4.457 -0.5429 -2.1543 -1.4918 26882TIP3 OH235268 10.593 4.820 19.925 -0.4475 -0.2061 0.2638 26882TIP3 H135269 10.510 4.843 19.967 -0.5464 1.9710 -0.9922 26882TIP3 H235270 10.571 4.808 19.833 0.7109 1.0059 -0.1993 26883TIP3 OH235271 3.090 10.691 2.502 -0.1791 0.1348 0.0602 26883TIP3 H135272 3.118 10.753 2.569 -0.4104 -0.3753 0.6297 26883TIP3 H235273 3.014 10.647 2.539 -1.1064 0.7412 -1.0463 26884TIP3 OH235274 3.253 2.651 19.355 -0.0258 0.0198 0.8734 26884TIP3 H135275 3.328 2.595 19.332 -0.2453 -0.1823 0.6464 26884TIP3 H235276 3.246 2.712 19.281 0.1073 0.2372 1.0417 26885TIP3 OH235277 1.136 10.963 3.599 -0.0308 -0.0507 0.0525 26885TIP3 H135278 1.208 10.926 3.650 1.7309 -0.9724 -2.8567 26885TIP3 H235279 1.157 11.056 3.591 2.0079 -0.6100 -2.3091 26886TIP3 OH235280 5.442 0.214 19.905 0.0066 -0.1763 0.6262 26886TIP3 H135281 5.513 0.247 19.960 -0.1326 1.7986 -0.2845 26886TIP3 H235282 5.364 0.261 19.936 -0.6081 -1.0805 0.5065 26887TIP3 OH235283 9.324 0.896 21.654 -0.7496 -0.4152 0.3250 26887TIP3 H135284 9.371 0.818 21.623 -1.2022 -0.2245 -0.8584 26887TIP3 H235285 9.308 0.948 21.576 0.8000 1.6094 1.2447 26888TIP3 OH235286 2.675 2.918 19.817 0.0426 0.7733 1.0802 26888TIP3 H135287 2.743 2.887 19.877 -0.7379 -0.2131 1.4974 26888TIP3 H235288 2.633 2.990 19.864 1.0422 1.6497 0.6509 26889TIP3 OH235289 8.983 5.249 4.324 0.1957 -0.1475 0.1823 26889TIP3 H135290 8.930 5.302 4.383 1.9485 -0.6675 2.3775 26889TIP3 H235291 8.967 5.286 4.237 -0.6653 2.2341 1.2679 26890TIP3 OH235292 6.811 5.137 0.396 0.0700 -0.0379 -0.1237 26890TIP3 H135293 6.773 5.068 0.451 -0.7602 0.1291 -0.4721 26890TIP3 H235294 6.767 5.217 0.424 0.4382 0.2227 -0.2840 26891TIP3 OH235295 1.412 2.608 19.293 0.2009 -0.0174 -0.3266 26891TIP3 H135296 1.342 2.587 19.354 0.7360 2.6818 1.3712 26891TIP3 H235297 1.490 2.569 19.331 0.3991 1.0244 0.3910 26892TIP3 OH235298 2.667 9.314 2.270 0.0719 0.5381 -0.0074 26892TIP3 H135299 2.614 9.287 2.345 -0.1238 0.3872 -0.1957 26892TIP3 H235300 2.719 9.237 2.249 1.6795 1.2329 1.2687 26893TIP3 OH235301 1.821 3.544 0.546 -0.5312 -0.2785 0.1810 26893TIP3 H135302 1.838 3.458 0.506 1.0022 0.1464 -0.1301 26893TIP3 H235303 1.854 3.607 0.482 0.5209 0.4634 1.4116 26894TIP3 OH235304 8.762 2.687 3.298 -0.6870 0.0588 -0.7030 26894TIP3 H135305 8.733 2.596 3.306 1.3947 -0.6678 -0.6458 26894TIP3 H235306 8.690 2.739 3.333 -1.9828 -1.5591 -0.8669 26895TIP3 OH235307 8.644 6.098 22.346 -0.0002 -0.2444 -0.5688 26895TIP3 H135308 8.550 6.095 22.330 -0.4335 1.2052 1.3399 26895TIP3 H235309 8.677 6.162 22.283 -0.0037 -1.7698 -2.1992 26896TIP3 OH235310 0.807 2.224 1.990 -0.2343 0.6201 0.2339 26896TIP3 H135311 0.817 2.191 2.080 0.4599 -0.9743 -0.3860 26896TIP3 H235312 0.800 2.145 1.936 2.5222 1.3797 -1.4535 26897TIP3 OH235313 0.698 4.142 19.315 -0.1942 -0.2966 0.1156 26897TIP3 H135314 0.685 4.138 19.220 1.7393 -1.3501 -0.1422 26897TIP3 H235315 0.731 4.231 19.331 -0.9010 0.0197 -0.1209 26898TIP3 OH235316 0.338 11.368 2.727 0.0879 0.2748 -0.4063 26898TIP3 H135317 0.250 11.392 2.754 -0.0164 -1.3122 0.8145 26898TIP3 H235318 0.327 11.288 2.676 0.9561 -1.6198 2.1459 26899TIP3 OH235319 8.106 2.948 2.409 -0.0032 0.2777 0.7187 26899TIP3 H135320 8.158 2.959 2.329 -2.5091 1.6689 -0.8634 26899TIP3 H235321 8.107 3.034 2.450 0.6782 -0.2527 1.8547 26900TIP3 OH235322 7.605 6.965 1.189 0.0710 0.0208 0.7851 26900TIP3 H135323 7.593 6.984 1.096 0.8694 0.8783 0.8393 26900TIP3 H235324 7.679 7.020 1.215 -1.0130 0.8732 2.2508 26901TIP3 OH235325 3.559 2.419 1.101 -0.1389 0.2181 0.3328 26901TIP3 H135326 3.477 2.429 1.150 -0.2317 -0.9755 0.4387 26901TIP3 H235327 3.573 2.505 1.061 -1.6122 0.3567 0.0616 26902TIP3 OH235328 3.180 0.993 21.563 -0.2277 -0.2217 -0.3685 26902TIP3 H135329 3.123 0.926 21.525 -1.1872 -0.4827 1.4187 26902TIP3 H235330 3.149 1.076 21.526 -1.4763 -0.4101 0.2365 26903TIP3 OH235331 1.977 2.988 3.591 0.0588 -0.1022 0.1217 26903TIP3 H135332 1.971 3.019 3.682 -1.5065 0.8915 -0.2755 26903TIP3 H235333 2.068 2.961 3.581 -0.0453 -1.6363 2.4208 26904TIP3 OH235334 0.634 2.092 0.430 1.0226 -0.3405 -0.2856 26904TIP3 H135335 0.635 2.138 0.514 -1.5989 0.2143 -0.4765 26904TIP3 H235336 0.670 2.156 0.368 0.5993 0.1925 0.0093 26905TIP3 OH235337 11.445 9.336 2.663 -0.2603 0.1786 -0.2343 26905TIP3 H135338 11.535 9.335 2.695 -0.2324 -0.5530 -0.3161 26905TIP3 H235339 11.391 9.333 2.743 -0.2332 1.7425 -0.1415 26906TIP3 OH235340 11.218 2.476 21.730 0.3519 -0.0800 0.5402 26906TIP3 H135341 11.246 2.385 21.738 0.8159 0.0490 0.4413 26906TIP3 H235342 11.124 2.471 21.715 -0.0656 -0.4629 2.9125 26907TIP3 OH235343 7.874 9.686 2.228 -0.2943 0.0543 0.6082 26907TIP3 H135344 7.912 9.688 2.317 -1.8923 2.3773 1.3193 26907TIP3 H235345 7.850 9.594 2.215 2.0706 -0.7885 1.6102 26908TIP3 OH235346 10.507 11.362 20.402 -0.3980 0.3073 -0.6690 26908TIP3 H135347 10.536 11.415 20.476 1.8263 0.3744 -1.5023 26908TIP3 H235348 10.570 11.290 20.399 -1.7099 -0.8649 -1.2517 26909TIP3 OH235349 6.469 5.851 2.426 0.2179 0.0611 0.0770 26909TIP3 H135350 6.408 5.882 2.359 0.1102 -0.0281 0.1341 26909TIP3 H235351 6.514 5.930 2.455 0.4873 0.0558 -0.3244 26910TIP3 OH235352 1.023 0.178 3.718 -0.3181 0.4813 -0.2448 26910TIP3 H135353 1.056 0.263 3.747 1.4584 0.6875 -2.5816 26910TIP3 H235354 1.095 0.117 3.734 -0.5859 -0.0466 -1.0139 26911TIP3 OH235355 6.771 8.336 1.366 0.0770 -0.4540 -0.3171 26911TIP3 H135356 6.731 8.280 1.433 -1.7618 1.7080 0.5437 26911TIP3 H235357 6.760 8.288 1.285 -5.3816 0.1795 -0.3315 26912TIP3 OH235358 1.875 1.699 20.115 -0.1894 0.3676 0.2850 26912TIP3 H135359 1.933 1.760 20.071 0.7373 -0.0573 0.8705 26912TIP3 H235360 1.858 1.739 20.200 1.5037 -0.7378 1.2123 26913TIP3 OH235361 10.651 10.701 1.254 0.1721 0.1087 0.1965 26913TIP3 H135362 10.665 10.780 1.202 -0.6921 -0.5695 -1.1337 26913TIP3 H235363 10.723 10.643 1.228 -1.0213 -0.7492 -1.3439 26914TIP3 OH235364 8.890 3.129 3.646 0.0977 -0.3156 0.3508 26914TIP3 H135365 8.979 3.139 3.612 -0.6823 0.9271 -1.5233 26914TIP3 H235366 8.871 3.035 3.635 1.0165 -0.5141 0.3794 26915TIP3 OH235367 9.634 0.157 22.260 0.3346 -0.1103 -0.2881 26915TIP3 H135368 9.646 0.116 22.175 0.8228 -0.4167 -0.0779 26915TIP3 H235369 9.664 0.091 22.323 -1.8704 -0.6951 0.2605 26916TIP3 OH235370 9.935 2.815 20.488 -0.3137 -0.2314 0.0580 26916TIP3 H135371 9.932 2.869 20.566 -1.2864 -0.3834 0.1429 26916TIP3 H235372 9.855 2.837 20.440 -0.4389 -1.1630 -0.1895 26917TIP3 OH235373 2.321 6.587 3.321 0.0145 -0.3550 -0.3301 26917TIP3 H135374 2.346 6.580 3.229 1.1278 0.9226 -0.1673 26917TIP3 H235375 2.330 6.681 3.341 -0.3423 -0.5842 1.0378 26918TIP3 OH235376 3.116 6.797 0.309 0.4981 -0.1164 -0.3578 26918TIP3 H135377 3.159 6.714 0.329 0.9572 -0.2105 -1.6668 26918TIP3 H235378 3.164 6.861 0.361 -0.3565 -0.7294 1.2854 26919TIP3 OH235379 9.305 3.651 0.483 0.1115 -0.1996 -0.3097 26919TIP3 H135380 9.294 3.740 0.449 -0.1212 0.9521 2.4952 26919TIP3 H235381 9.216 3.616 0.486 0.2996 -0.9412 -2.3047 26920TIP3 OH235382 1.890 5.679 1.062 -0.0485 -0.2596 -0.0121 26920TIP3 H135383 1.897 5.611 1.129 2.3169 -0.6088 -0.5369 26920TIP3 H235384 1.923 5.639 0.982 -0.0556 1.0451 -0.7034 26921TIP3 OH235385 11.357 3.739 1.707 0.3477 -0.2526 -0.2271 26921TIP3 H135386 11.273 3.779 1.727 0.6801 1.4969 -1.9515 26921TIP3 H235387 11.412 3.759 1.783 -0.3244 0.0027 0.2009 26922TIP3 OH235388 2.152 10.894 19.626 -0.5874 0.6524 0.2208 26922TIP3 H135389 2.163 10.987 19.647 -1.2764 0.6841 0.4739 26922TIP3 H235390 2.097 10.860 19.696 0.1421 -0.0871 0.4461 26923TIP3 OH235391 10.368 10.697 2.410 -0.6604 -0.1882 -0.0711 26923TIP3 H135392 10.413 10.771 2.369 0.7981 -1.7702 -1.4834 26923TIP3 H235393 10.437 10.651 2.458 -1.2379 -1.3872 -0.3649 26924TIP3 OH235394 5.959 3.849 20.277 -0.1517 -0.4110 -0.0998 26924TIP3 H135395 5.914 3.851 20.192 0.4955 0.9395 -0.4511 26924TIP3 H235396 6.045 3.886 20.258 0.0397 -0.2013 1.1326 26925TIP3 OH235397 10.376 5.234 19.533 0.2904 0.0543 0.1999 26925TIP3 H135398 10.446 5.234 19.598 1.6574 0.1793 -1.2020 26925TIP3 H235399 10.420 5.256 19.451 -1.1535 -1.3456 -1.0085 26926TIP3 OH235400 11.089 8.262 2.404 -0.5371 0.4565 0.1557 26926TIP3 H135401 11.100 8.190 2.342 -0.7098 -0.0251 0.6749 26926TIP3 H235402 11.172 8.310 2.399 -0.9136 1.0177 -1.1752 26927TIP3 OH235403 8.511 6.964 3.300 -0.4706 -0.6732 0.7216 26927TIP3 H135404 8.425 7.003 3.284 -0.2930 -0.0518 1.2496 26927TIP3 H235405 8.518 6.895 3.234 -1.1380 -0.3630 0.3076 26928TIP3 OH235406 7.527 6.584 21.099 -0.1778 -0.2389 0.2580 26928TIP3 H135407 7.613 6.626 21.101 -0.0287 -0.5324 -0.0426 26928TIP3 H235408 7.480 6.629 21.029 -0.1003 -0.4096 0.0956 26929TIP3 OH235409 4.900 3.509 19.916 0.8306 0.1628 0.6074 26929TIP3 H135410 4.841 3.436 19.937 0.4556 -0.1525 -1.3250 26929TIP3 H235411 4.843 3.585 19.906 0.7385 -0.0922 -1.0329 26930TIP3 OH235412 4.126 0.979 1.229 -0.2726 -0.2857 -0.3528 26930TIP3 H135413 4.163 1.030 1.156 -1.6163 -1.3212 -1.8220 26930TIP3 H235414 4.032 0.987 1.219 -0.4879 -0.9726 0.9281 26931TIP3 OH235415 10.694 3.959 21.621 0.1820 -0.4195 -0.7133 26931TIP3 H135416 10.640 4.037 21.635 1.2210 0.2473 -0.2461 26931TIP3 H235417 10.637 3.885 21.641 -0.7445 0.2300 -0.8997 26932TIP3 OH235418 1.665 1.520 20.146 -0.2998 -0.0337 0.2274 26932TIP3 H135419 1.741 1.576 20.163 -1.3389 1.4597 0.1451 26932TIP3 H235420 1.666 1.508 20.051 0.2448 -0.6273 0.3061 26933TIP3 OH235421 10.588 6.133 1.528 -0.0019 -0.2603 0.3035 26933TIP3 H135422 10.559 6.041 1.529 -1.5101 0.1861 0.2594 26933TIP3 H235423 10.612 6.150 1.437 2.0750 -1.0997 0.6325 26934TIP3 OH235424 2.157 3.022 1.814 -0.7849 -0.1224 0.0086 26934TIP3 H135425 2.224 3.039 1.881 -0.4559 -0.4633 -0.2349 26934TIP3 H235426 2.091 3.091 1.829 0.9827 2.0719 -1.5700 26935TIP3 OH235427 2.118 7.645 20.782 0.2379 -0.2772 0.1692 26935TIP3 H135428 2.066 7.580 20.734 0.9079 -0.2286 -0.6313 26935TIP3 H235429 2.054 7.713 20.807 0.0442 0.1851 -1.4984 26936TIP3 OH235430 4.175 2.111 22.169 -0.0262 -0.0718 0.2225 26936TIP3 H135431 4.123 2.125 22.247 0.0556 -1.1453 0.4861 26936TIP3 H235432 4.251 2.060 22.199 1.7067 2.2153 0.0400 26937TIP3 OH235433 5.457 4.429 2.172 0.1429 0.3788 0.6277 26937TIP3 H135434 5.474 4.401 2.261 1.7366 -0.9117 -0.0416 26937TIP3 H235435 5.400 4.361 2.135 1.7097 -0.5847 -0.1285 26938TIP3 OH235436 10.996 2.265 2.493 0.5964 0.0249 0.3478 26938TIP3 H135437 11.034 2.180 2.471 2.1229 0.3098 1.6489 26938TIP3 H235438 10.956 2.253 2.578 -0.0836 0.3667 0.0844 26939TIP3 OH235439 1.564 7.989 19.545 -0.4093 -0.3444 -0.0766 26939TIP3 H135440 1.522 8.058 19.495 0.5291 1.0277 0.9390 26939TIP3 H235441 1.637 7.960 19.490 0.3420 0.8329 0.2612 26940TIP3 OH235442 5.773 1.748 3.087 0.3567 -0.0769 -0.1466 26940TIP3 H135443 5.701 1.806 3.110 -0.0660 -0.4971 -0.4031 26940TIP3 H235444 5.756 1.723 2.996 0.7941 -0.2220 -0.1898 26941TIP3 OH235445 5.390 11.455 3.283 0.3377 0.0915 0.5656 26941TIP3 H135446 5.369 11.383 3.223 1.7865 1.2782 -1.4731 26941TIP3 H235447 5.486 11.455 3.287 0.3080 0.1943 2.7972 26942TIP3 OH235448 11.094 3.779 2.336 0.3246 -0.6192 0.1906 26942TIP3 H135449 11.057 3.761 2.250 0.9788 1.6095 -0.6207 26942TIP3 H235450 11.185 3.750 2.330 -0.2535 -2.7781 1.0105 26943TIP3 OH235451 8.522 4.474 19.241 -0.2731 -0.0799 -0.4238 26943TIP3 H135452 8.600 4.421 19.260 -1.2398 -1.7725 -0.9795 26943TIP3 H235453 8.451 4.411 19.235 -1.9363 1.5143 1.1134 26944TIP3 OH235454 9.632 1.517 1.116 0.5997 -0.3527 0.0008 26944TIP3 H135455 9.570 1.590 1.118 -1.9395 -2.3915 0.1226 26944TIP3 H235456 9.595 1.455 1.053 2.2954 -1.8668 0.4049 26945TIP3 OH235457 4.838 5.264 21.190 0.2777 -0.2595 -0.4596 26945TIP3 H135458 4.903 5.204 21.154 1.7184 1.0311 -0.0935 26945TIP3 H235459 4.889 5.329 21.238 -1.3394 0.3930 0.4446 26946TIP3 OH235460 6.431 8.821 20.876 0.0842 0.3421 0.3401 26946TIP3 H135461 6.406 8.728 20.879 0.7701 0.0691 -1.1495 26946TIP3 H235462 6.348 8.868 20.871 -0.2572 -0.3642 -1.4601 26947TIP3 OH235463 1.980 4.828 21.278 0.0893 0.5176 0.4629 26947TIP3 H135464 1.960 4.916 21.311 -2.4557 0.3194 -0.3629 26947TIP3 H235465 1.915 4.771 21.318 -0.1836 -0.4708 -1.2754 26948TIP3 OH235466 6.902 6.665 21.760 0.3256 -0.1647 -0.0215 26948TIP3 H135467 6.865 6.632 21.842 -1.1570 0.9558 -0.1859 26948TIP3 H235468 6.993 6.684 21.780 -0.5768 2.4976 2.1901 26949TIP3 OH235469 9.955 3.689 3.103 -0.7546 -0.0939 -0.8530 26949TIP3 H135470 9.942 3.619 3.167 -1.2610 1.7125 1.1741 26949TIP3 H235471 10.005 3.649 3.033 -1.3577 -2.5568 0.0152 26950TIP3 OH235472 10.409 3.411 2.563 0.2146 0.5485 -0.2041 26950TIP3 H135473 10.461 3.332 2.582 0.5040 0.8663 0.3517 26950TIP3 H235474 10.389 3.448 2.649 -2.0756 -0.2713 -0.3140 26951TIP3 OH235475 1.519 0.659 0.532 0.3188 0.3028 0.5244 26951TIP3 H135476 1.542 0.680 0.441 -0.3471 -1.4261 -0.0755 26951TIP3 H235477 1.603 0.643 0.575 0.6445 1.2213 0.2540 26952TIP3 OH235478 1.266 0.677 3.172 -0.2187 -0.0839 -0.2858 26952TIP3 H135479 1.295 0.606 3.229 -2.0742 0.3829 1.3459 26952TIP3 H235480 1.184 0.708 3.211 -1.5144 0.4185 -3.1038 26953TIP3 OH235481 2.302 10.711 1.423 -0.3863 -0.2951 -0.2080 26953TIP3 H135482 2.260 10.779 1.476 1.5162 0.8415 -0.0372 26953TIP3 H235483 2.269 10.629 1.459 -0.6557 0.4882 1.4408 26954TIP3 OH235484 7.235 1.445 0.847 0.4182 0.2555 -0.1771 26954TIP3 H135485 7.180 1.514 0.884 -0.2829 0.1847 -1.0743 26954TIP3 H235486 7.324 1.481 0.849 0.2345 0.6926 0.5020 26955TIP3 OH235487 3.618 5.172 21.460 0.1061 0.6812 0.3529 26955TIP3 H135488 3.582 5.221 21.386 1.6694 -0.9905 -1.6134 26955TIP3 H235489 3.541 5.139 21.507 -1.0224 -0.8374 -2.3584 26956TIP3 OH235490 9.905 4.211 19.778 -0.0488 -0.1321 0.1832 26956TIP3 H135491 9.948 4.197 19.862 -1.2953 1.1266 1.0815 26956TIP3 H235492 9.966 4.267 19.729 -0.0562 0.5581 0.9409 26957TIP3 OH235493 -0.015 5.909 22.339 0.1815 0.2967 -0.3250 26957TIP3 H135494 0.063 5.857 22.317 -0.0428 0.0311 -0.4937 26957TIP3 H235495 0.020 5.995 22.362 0.5489 0.0997 -0.1278 26958TIP3 OH235496 8.960 10.004 0.548 0.0740 0.3552 0.6893 26958TIP3 H135497 9.013 10.083 0.543 1.2699 -0.5189 -1.7874 26958TIP3 H235498 8.877 10.027 0.507 -0.3355 0.8228 1.7322 26959TIP3 OH235499 6.090 9.764 2.230 0.0578 0.1168 -0.1442 26959TIP3 H135500 6.085 9.858 2.213 -0.5395 0.2637 0.7609 26959TIP3 H235501 6.174 9.752 2.274 -0.1759 0.3374 0.3675 26960TIP3 OH235502 6.527 6.401 2.209 -0.8232 0.0998 -0.3361 26960TIP3 H135503 6.468 6.470 2.240 2.5251 3.4069 -0.5303 26960TIP3 H235504 6.567 6.438 2.130 3.4069 -0.5870 1.2188 26961TIP3 OH235505 11.406 5.836 20.374 -0.2152 -0.0371 -0.1664 26961TIP3 H135506 11.342 5.768 20.396 1.2193 -1.3366 0.2182 26961TIP3 H235507 11.357 5.918 20.380 -1.5652 -0.8812 1.2404 26962TIP3 OH235508 0.353 2.778 20.291 0.8623 -0.0570 0.1922 26962TIP3 H135509 0.389 2.799 20.377 0.3400 0.6083 0.2599 26962TIP3 H235510 0.375 2.686 20.277 0.2484 -0.4030 1.3911 26963TIP3 OH235511 5.781 4.053 18.075 0.8154 0.5086 0.1379 26963TIP3 H135512 5.778 4.148 18.086 -0.6548 0.5249 -0.1815 26963TIP3 H235513 5.690 4.028 18.061 0.9248 -1.1875 2.0143 26964TIP3 OH235514 8.161 1.848 3.867 -0.4190 -0.8113 0.9188 26964TIP3 H135515 8.182 1.922 3.924 0.7809 1.0829 -1.7349 26964TIP3 H235516 8.067 1.854 3.852 -0.1080 1.3581 -0.6177 26965TIP3 OH235517 5.596 5.398 21.045 0.4219 -0.0047 -0.0148 26965TIP3 H135518 5.641 5.321 21.011 0.4752 -0.2731 0.6392 26965TIP3 H235519 5.626 5.471 20.990 1.6921 -0.1654 0.4162 26966TIP3 OH235520 5.601 3.179 1.088 -0.2429 0.0155 0.2518 26966TIP3 H135521 5.590 3.229 1.008 1.2707 1.2457 0.7489 26966TIP3 H235522 5.684 3.131 1.075 -0.1676 -0.0480 0.9357 26967TIP3 OH235523 11.442 10.120 0.802 -0.2384 -0.5588 -0.4186 26967TIP3 H135524 11.494 10.083 0.731 0.3263 -1.6626 0.5359 26967TIP3 H235525 11.508 10.156 0.863 -0.6714 -0.4644 -0.0008 26968TIP3 OH235526 9.107 7.824 2.531 0.0656 0.7056 0.1904 26968TIP3 H135527 9.069 7.803 2.446 0.1986 1.5888 -0.1047 26968TIP3 H235528 9.096 7.919 2.539 2.4268 1.0764 -0.0549 26969TIP3 OH235529 7.028 9.459 2.301 -0.1478 -0.1868 -0.8854 26969TIP3 H135530 7.044 9.364 2.302 0.5692 -0.0794 -1.2281 26969TIP3 H235531 7.116 9.497 2.297 -0.2819 0.5584 1.8316 26970TIP3 OH235532 2.086 2.897 20.145 -0.0517 0.2379 -0.4121 26970TIP3 H135533 2.096 2.865 20.235 -0.3277 0.4928 -0.2868 26970TIP3 H235534 2.022 2.969 20.152 -0.8865 -0.4330 -0.9650 26971TIP3 OH235535 4.639 2.385 2.431 -0.6128 0.1183 -0.4628 26971TIP3 H135536 4.643 2.290 2.415 -1.7557 -0.1974 0.9330 26971TIP3 H235537 4.729 2.410 2.450 -0.5641 -1.0646 1.0066 26972TIP3 OH235538 4.793 10.020 1.046 0.7340 0.8544 -0.2521 26972TIP3 H135539 4.769 10.112 1.042 -1.0963 0.3673 -2.2663 26972TIP3 H235540 4.851 10.007 0.971 1.6693 0.5093 0.5083 26973TIP3 OH235541 2.509 8.492 1.985 0.1070 0.2715 0.2127 26973TIP3 H135542 2.461 8.410 1.973 0.1157 0.2498 0.3221 26973TIP3 H235543 2.486 8.520 2.074 0.8231 -0.0764 0.5128 26974TIP3 OH235544 5.762 7.104 2.963 -0.3223 -0.2033 -0.4626 26974TIP3 H135545 5.712 7.028 2.935 -0.8555 0.5495 -1.6221 26974TIP3 H235546 5.752 7.167 2.892 0.4289 0.8084 0.2989 26975TIP3 OH235547 4.046 8.115 1.137 -0.0256 0.2970 0.1877 26975TIP3 H135548 4.009 8.029 1.158 0.8188 -0.2483 -0.5167 26975TIP3 H235549 3.989 8.177 1.183 0.0807 -0.6879 1.7238 26976TIP3 OH235550 5.082 4.854 3.516 -0.4370 -0.1407 -0.2327 26976TIP3 H135551 5.061 4.786 3.580 1.5526 -0.2343 0.3665 26976TIP3 H235552 5.163 4.893 3.547 -0.2314 0.8672 -1.8864 26977TIP3 OH235553 10.203 3.266 2.443 0.4699 0.2133 -0.4270 26977TIP3 H135554 10.280 3.305 2.485 -0.2628 0.5056 0.6824 26977TIP3 H235555 10.128 3.302 2.491 -0.3690 -0.0991 -1.4592 26978TIP3 OH235556 8.163 6.300 19.530 -0.0280 0.5063 0.3851 26978TIP3 H135557 8.177 6.384 19.486 -0.7002 0.8081 0.7374 26978TIP3 H235558 8.087 6.315 19.587 -2.0119 -1.0784 -1.6315 26979TIP3 OH235559 10.800 6.590 19.544 0.3924 -0.1768 0.7069 26979TIP3 H135560 10.729 6.537 19.579 -0.7411 0.3750 -0.6580 26979TIP3 H235561 10.759 6.674 19.521 1.2893 -0.1283 -0.8560 26980TIP3 OH235562 2.753 2.487 1.347 0.3719 0.3487 -0.4617 26980TIP3 H135563 2.774 2.454 1.260 -0.1978 -1.2230 -0.0408 26980TIP3 H235564 2.716 2.574 1.331 -0.7744 -0.3537 -1.9055 26981TIP3 OH235565 11.264 1.817 18.455 -0.5358 -0.1378 0.9830 26981TIP3 H135566 11.250 1.788 18.545 0.3451 0.9981 1.5120 26981TIP3 H235567 11.234 1.908 18.454 -0.3182 -0.0638 0.1796 26982TIP3 OH235568 7.307 0.580 20.086 -0.3292 -0.2876 -0.2132 26982TIP3 H135569 7.263 0.591 20.002 -0.6700 0.5483 0.0664 26982TIP3 H235570 7.237 0.585 20.151 -0.0071 -0.4517 0.1534 26983TIP3 OH235571 0.095 3.104 21.069 -0.0267 0.0707 -0.1710 26983TIP3 H135572 0.106 3.194 21.038 -0.2457 -0.0551 -0.6087 26983TIP3 H235573 0.068 3.055 20.992 -1.5218 -0.0665 0.4047 26984TIP3 OH235574 4.288 2.590 0.891 0.7093 0.1447 -0.2146 26984TIP3 H135575 4.221 2.538 0.846 -1.5125 -0.9658 3.8477 26984TIP3 H235576 4.243 2.672 0.911 2.0569 1.1047 -0.9993 26985TIP3 OH235577 6.108 8.238 20.690 -0.3112 -0.0686 -0.1112 26985TIP3 H135578 6.044 8.197 20.747 -0.7256 -0.5994 -0.9271 26985TIP3 H235579 6.086 8.331 20.691 -1.1220 -0.2452 -0.3934 26986TIP3 OH235580 4.066 6.507 20.794 -0.1482 -0.4474 0.1925 26986TIP3 H135581 4.146 6.454 20.791 0.5325 0.5315 0.6077 26986TIP3 H235582 4.092 6.587 20.839 -0.7817 0.8995 -1.7328 26987TIP3 OH235583 7.356 3.139 2.139 0.4437 0.6034 -0.1712 26987TIP3 H135584 7.449 3.123 2.123 0.7480 1.3074 0.7692 26987TIP3 H235585 7.329 3.196 2.066 0.2907 -0.9804 -1.4023 26988TIP3 OH235586 9.140 5.489 0.802 -0.1828 0.4608 0.1460 26988TIP3 H135587 9.061 5.529 0.840 -0.4141 3.0364 -2.6951 26988TIP3 H235588 9.207 5.499 0.870 -2.2545 -2.4198 2.9175 26989TIP3 OH235589 5.128 11.209 0.757 -0.4334 0.2200 0.0368 26989TIP3 H135590 5.063 11.139 0.750 1.5687 -1.8165 0.4934 26989TIP3 H235591 5.100 11.260 0.834 -1.5927 -0.4478 0.0873 26990TIP3 OH235592 8.207 1.395 3.133 0.0528 0.5437 0.1720 26990TIP3 H135593 8.167 1.378 3.218 1.4965 0.4733 0.8601 26990TIP3 H235594 8.246 1.311 3.107 -1.1004 0.3305 -0.9849 26991TIP3 OH235595 9.365 3.081 1.468 -0.9031 -0.0521 0.4289 26991TIP3 H135596 9.435 3.141 1.492 1.3494 -1.1269 -2.7380 26991TIP3 H235597 9.342 3.036 1.549 2.1091 0.3681 1.6360 26992TIP3 OH235598 9.622 5.406 2.565 -0.2382 0.7507 0.6453 26992TIP3 H135599 9.534 5.393 2.601 -0.1887 1.6568 1.1244 26992TIP3 H235600 9.609 5.402 2.470 -0.5405 -0.6102 0.7225 26993TIP3 OH235601 6.310 1.166 3.963 0.3377 0.7000 0.6186 26993TIP3 H135602 6.234 1.109 3.975 0.3374 0.5549 -0.0493 26993TIP3 H235603 6.336 1.190 4.052 -0.7938 1.1615 0.8414 26994TIP3 OH235604 3.596 0.318 2.127 0.4182 -0.0907 -0.2447 26994TIP3 H135605 3.549 0.402 2.131 0.7815 0.1391 -0.7686 26994TIP3 H235606 3.628 0.313 2.037 -0.1336 -1.0857 -0.4047 26995TIP3 OH235607 7.180 8.037 2.161 -0.0694 -0.4809 -0.2960 26995TIP3 H135608 7.235 8.056 2.237 0.6830 0.2345 -0.9930 26995TIP3 H235609 7.114 7.976 2.193 0.8962 -1.0526 0.6648 26996TIP3 OH235610 5.919 8.182 2.243 0.4962 0.0313 0.5560 26996TIP3 H135611 5.933 8.211 2.153 -0.2977 0.5398 0.5838 26996TIP3 H235612 5.964 8.098 2.249 -0.8357 -0.8239 -0.8076 26997TIP3 OH235613 11.202 9.814 19.284 -0.2360 -0.2565 0.8004 26997TIP3 H135614 11.243 9.744 19.233 -0.8658 0.2163 -0.4105 26997TIP3 H235615 11.114 9.781 19.304 -1.3954 0.9713 -1.7282 26998TIP3 OH235616 5.255 2.560 4.440 -0.6710 0.0630 -0.5807 26998TIP3 H135617 5.162 2.547 4.422 -1.0321 2.0790 -0.4038 26998TIP3 H235618 5.270 2.653 4.425 1.1167 -0.0228 0.3580 26999TIP3 OH235619 7.393 6.143 0.929 0.2473 0.0653 -0.0739 26999TIP3 H135620 7.347 6.126 1.011 1.7063 -0.3728 0.6712 26999TIP3 H235621 7.443 6.223 0.945 -0.3695 0.6533 -0.9503 27000TIP3 OH235622 1.118 5.924 21.744 0.1698 -0.2156 0.0728 27000TIP3 H135623 1.067 5.955 21.819 1.1945 1.2415 0.2195 27000TIP3 H235624 1.189 5.988 21.736 1.4402 -1.6533 -0.6946 27001TIP3 OH235625 5.327 7.732 1.164 -0.3701 0.3908 -0.2924 27001TIP3 H135626 5.338 7.715 1.071 -1.3055 0.3803 -0.4095 27001TIP3 H235627 5.354 7.651 1.207 0.9265 0.7018 -0.4894 27002TIP3 OH235628 6.145 0.848 1.671 -0.5276 0.3311 0.2949 27002TIP3 H135629 6.095 0.838 1.590 -1.1310 0.9521 0.5806 27002TIP3 H235630 6.169 0.941 1.674 0.5221 0.0753 0.2436 27003TIP3 OH235631 10.999 4.175 0.383 -0.4305 -0.6405 0.8356 27003TIP3 H135632 11.094 4.166 0.376 -0.4305 -0.4569 0.6334 27003TIP3 H235633 10.985 4.266 0.407 -0.6606 -0.1364 -1.0779 27004TIP3 OH235634 3.799 8.203 4.433 0.4128 0.1959 0.8914 27004TIP3 H135635 3.745 8.282 4.428 0.8969 0.4777 -0.5981 27004TIP3 H235636 3.753 8.145 4.494 -1.1008 0.7778 0.3395 27005TIP3 OH235637 3.768 2.509 3.066 0.3272 -0.3677 -0.8340 27005TIP3 H135638 3.821 2.453 3.008 1.6240 0.6139 -0.6636 27005TIP3 H235639 3.828 2.580 3.090 0.0335 -1.0446 2.2135 27006TIP3 OH235640 9.122 2.443 2.261 0.4361 0.4045 -0.0041 27006TIP3 H135641 9.202 2.392 2.276 0.4343 -0.4854 -2.4171 27006TIP3 H235642 9.153 2.533 2.251 1.4258 -0.0861 -2.1737 27007TIP3 OH235643 3.539 1.938 21.762 0.1622 0.5086 0.2679 27007TIP3 H135644 3.552 1.844 21.746 2.3244 0.7970 0.1162 27007TIP3 H235645 3.444 1.950 21.754 -0.2901 -1.8416 1.3246 27008TIP3 OH235646 3.526 9.888 22.267 0.1690 0.2180 -0.2303 27008TIP3 H135647 3.526 9.925 22.355 -1.4673 -0.2000 -0.0311 27008TIP3 H235648 3.607 9.921 22.228 -0.4437 2.7413 0.4476 27009TIP3 OH235649 7.845 3.417 2.194 0.3552 -0.1397 -0.4484 27009TIP3 H135650 7.864 3.329 2.160 -1.0727 -0.4252 -0.5851 27009TIP3 H235651 7.842 3.473 2.116 -2.6363 -0.7416 -0.8785 27010TIP3 OH235652 9.457 9.119 1.995 0.2268 0.2397 0.2732 27010TIP3 H135653 9.422 9.113 2.084 0.4448 -0.0614 0.3419 27010TIP3 H235654 9.407 9.190 1.954 -1.1676 -0.8179 0.0476 27011TIP3 OH235655 1.244 9.944 2.392 -0.4900 0.3193 0.0357 27011TIP3 H135656 1.217 10.034 2.414 0.7443 1.0363 -1.2235 27011TIP3 H235657 1.183 9.889 2.440 -0.1276 1.7899 2.3553 27012TIP3 OH235658 0.013 10.133 0.510 0.0875 -0.1176 -0.1461 27012TIP3 H135659 0.100 10.167 0.531 0.2221 -1.0793 0.9649 27012TIP3 H235660 0.026 10.082 0.430 0.4013 0.2892 -0.3626 27013TIP3 OH235661 6.835 5.697 2.335 -0.6267 0.0452 -0.1904 27013TIP3 H135662 6.878 5.759 2.276 0.7842 -1.1543 -0.4610 27013TIP3 H235663 6.828 5.745 2.418 -1.2731 1.2153 -0.8918 27014TIP3 OH235664 11.506 6.615 20.858 -0.5595 0.4585 -0.1312 27014TIP3 H135665 11.463 6.589 20.940 1.5786 -0.9374 0.6307 27014TIP3 H235666 11.543 6.701 20.877 0.2840 -0.0354 0.5538 27015TIP3 OH235667 4.767 1.431 20.842 0.2988 -0.1246 0.4446 27015TIP3 H135668 4.796 1.385 20.764 -1.3364 -0.7760 0.1766 27015TIP3 H235669 4.747 1.520 20.812 -0.6684 -0.4700 0.0111 27016TIP3 OH235670 1.582 3.748 22.344 0.2879 -0.3779 -0.0833 27016TIP3 H135671 1.506 3.786 22.387 -0.8553 -1.7509 -0.8093 27016TIP3 H235672 1.613 3.681 22.406 1.1452 0.4107 0.3645 27017TIP3 OH235673 3.729 8.523 1.441 -0.0053 0.4079 -0.3891 27017TIP3 H135674 3.787 8.599 1.427 1.6505 -0.1233 2.6937 27017TIP3 H235675 3.645 8.562 1.466 0.6410 1.2647 0.5476 27018TIP3 OH235676 6.450 5.706 4.391 -0.8683 -0.2313 0.2487 27018TIP3 H135677 6.410 5.757 4.461 0.8766 0.9520 0.4691 27018TIP3 H235678 6.409 5.738 4.310 -1.3803 -0.0954 0.5612 27019TIP3 OH235679 9.438 4.659 3.300 0.0777 0.2291 0.1059 27019TIP3 H135680 9.413 4.567 3.292 0.2299 0.3623 -2.9589 27019TIP3 H235681 9.360 4.707 3.272 0.3693 0.9910 0.5874 27020TIP3 OH235682 4.480 8.456 0.797 0.2824 0.1033 -0.6114 27020TIP3 H135683 4.488 8.547 0.824 -0.4577 0.0618 -0.2185 27020TIP3 H235684 4.543 8.409 0.852 0.7659 0.3965 -0.9171 27021TIP3 OH235685 6.137 3.045 0.930 0.0489 0.0008 -0.3716 27021TIP3 H135686 6.176 3.045 1.018 0.9665 -1.3773 -0.7295 27021TIP3 H235687 6.210 3.063 0.871 -0.0928 -1.2610 -0.9757 27022TIP3 OH235688 6.629 4.096 20.856 -0.1662 0.0115 0.4987 27022TIP3 H135689 6.590 4.165 20.911 -2.2282 -0.8553 0.2077 27022TIP3 H235690 6.638 4.136 20.770 -2.5252 -0.3783 0.0079 27023TIP3 OH235691 5.773 4.887 3.155 -0.1906 0.0441 0.2988 27023TIP3 H135692 5.699 4.827 3.149 -0.7307 0.6796 0.5998 27023TIP3 H235693 5.815 4.882 3.069 -1.6328 1.0269 -0.4895 27024TIP3 OH235694 1.259 0.911 3.621 -0.2434 0.1313 0.0166 27024TIP3 H135695 1.288 0.948 3.538 -0.4581 -0.5346 -0.3654 27024TIP3 H235696 1.196 0.843 3.597 -1.8154 1.2378 0.8037 27025TIP3 OH235697 4.747 4.831 3.716 -0.5171 -0.2152 -0.0731 27025TIP3 H135698 4.657 4.849 3.745 -0.5482 0.4150 -0.5361 27025TIP3 H235699 4.774 4.912 3.672 -0.4024 -1.0698 -1.6180 27026TIP3 OH235700 2.252 3.470 2.894 0.3661 -0.0277 0.3094 27026TIP3 H135701 2.233 3.431 2.979 0.9964 0.3123 0.6172 27026TIP3 H235702 2.174 3.520 2.872 0.0136 -0.5062 0.4640 27027TIP3 OH235703 9.118 2.631 2.812 -0.2317 -0.2552 -0.6826 27027TIP3 H135704 9.211 2.622 2.831 -0.1342 2.0243 0.3161 27027TIP3 H235705 9.108 2.599 2.722 2.1427 2.2222 -1.9928 27028TIP3 OH235706 3.260 3.860 21.648 0.1985 0.6872 0.4094 27028TIP3 H135707 3.205 3.801 21.598 2.9097 -1.1606 -0.6331 27028TIP3 H235708 3.249 3.945 21.606 0.7476 -0.3725 -2.0199 27029TIP3 OH235709 6.522 1.992 1.565 1.2009 0.0297 0.2100 27029TIP3 H135710 6.506 2.065 1.505 0.2467 0.5637 1.0842 27029TIP3 H235711 6.459 2.005 1.636 0.0974 -2.3752 -0.2359 27030TIP3 OH235712 5.448 2.137 3.287 -0.2967 0.0458 0.0377 27030TIP3 H135713 5.362 2.177 3.271 0.1289 0.9138 -0.1296 27030TIP3 H235714 5.451 2.124 3.382 -0.8388 -0.5315 -0.0168 27031TIP3 OH235715 8.415 8.153 1.264 0.3224 0.0672 0.0132 27031TIP3 H135716 8.343 8.178 1.322 0.2074 1.2957 -0.6163 27031TIP3 H235717 8.373 8.103 1.194 0.1742 0.2447 -0.0243 27032TIP3 OH235718 5.572 7.648 21.137 -0.2094 0.1053 -0.1179 27032TIP3 H135719 5.613 7.599 21.066 -0.6832 1.2127 -1.1951 27032TIP3 H235720 5.550 7.733 21.098 -2.9787 -0.2089 0.5580 27033TIP3 OH235721 5.545 1.424 21.279 -0.2512 0.1421 -0.4655 27033TIP3 H135722 5.551 1.423 21.374 -0.5172 1.5863 -0.4231 27033TIP3 H235723 5.455 1.449 21.260 -0.8746 -2.3161 -1.1350 27034TIP3 OH235724 1.001 3.525 2.771 0.1757 0.2170 0.6187 27034TIP3 H135725 0.912 3.494 2.754 1.0992 -2.1451 -0.4518 27034TIP3 H235726 1.052 3.444 2.782 2.0782 1.5085 1.8938 27035TIP3 OH235727 8.568 2.507 3.256 0.3357 -0.3706 -0.3576 27035TIP3 H135728 8.505 2.437 3.272 -0.1350 0.1970 0.3547 27035TIP3 H235729 8.519 2.570 3.203 1.1875 -1.2011 -2.2084 27036TIP3 OH235730 2.341 10.405 3.901 0.2726 0.5615 0.0415 27036TIP3 H135731 2.287 10.471 3.858 -0.2824 0.5367 0.6961 27036TIP3 H235732 2.401 10.456 3.956 0.3194 0.5484 0.0033 27037TIP3 OH235733 1.541 0.976 0.426 -0.0334 -0.0355 0.3251 27037TIP3 H135734 1.505 0.906 0.372 0.3137 -0.5655 0.7630 27037TIP3 H235735 1.465 1.028 0.452 -0.2704 -0.1215 -0.1756 27038TIP3 OH235736 11.442 3.852 0.983 0.3499 0.4562 -0.7488 27038TIP3 H135737 11.508 3.865 1.050 0.9569 1.7023 -1.5418 27038TIP3 H235738 11.471 3.908 0.910 0.5520 -1.9851 -2.6627 27039TIP3 OH235739 6.936 8.901 1.861 -0.6885 0.4193 -0.0139 27039TIP3 H135740 6.928 8.913 1.766 1.3094 0.0213 -0.2761 27039TIP3 H235741 7.028 8.880 1.875 -1.0628 -0.1273 1.9691 27040TIP3 OH235742 9.984 7.290 1.582 -0.1364 0.6812 -0.0621 27040TIP3 H135743 10.060 7.242 1.612 -1.4006 -0.7667 0.9759 27040TIP3 H235744 10.004 7.313 1.491 0.8737 -1.0664 -0.3211 27041TIP3 OH235745 7.812 3.608 19.519 -0.6362 1.0095 0.3830 27041TIP3 H135746 7.868 3.540 19.557 0.6276 1.1784 -1.0602 27041TIP3 H235747 7.726 3.568 19.513 0.3268 -0.9687 -1.5754 27042TIP3 OH235748 6.301 3.898 2.644 0.2163 -0.0092 0.0735 27042TIP3 H135749 6.312 3.809 2.677 1.4168 -0.1570 -0.6746 27042TIP3 H235750 6.299 3.953 2.723 -1.7255 -0.7727 0.6118 27043TIP3 OH235751 8.721 6.994 20.676 0.3091 0.1765 -0.1131 27043TIP3 H135752 8.644 6.970 20.728 0.1502 0.6481 -0.1304 27043TIP3 H235753 8.745 6.913 20.630 0.0667 -0.0747 0.2016 27044TIP3 OH235754 6.165 10.226 20.632 -0.2610 0.1579 -1.1236 27044TIP3 H135755 6.225 10.298 20.611 0.4449 -0.6511 -1.9502 27044TIP3 H235756 6.077 10.263 20.619 0.0811 0.0578 -4.6404 27045TIP3 OH235757 0.270 8.190 21.232 0.0527 0.2284 -0.5264 27045TIP3 H135758 0.196 8.147 21.189 0.1478 -0.5785 0.0998 27045TIP3 H235759 0.230 8.261 21.282 -0.6458 -1.6921 1.8023 27046TIP3 OH235760 10.072 11.379 21.937 0.0633 0.0981 0.1964 27046TIP3 H135761 10.008 11.349 21.873 0.2895 -1.1239 0.5179 27046TIP3 H235762 10.111 11.457 21.898 -2.6515 1.7848 0.6437 27047TIP3 OH235763 3.935 2.579 0.535 0.0299 -0.0320 -0.1376 27047TIP3 H135764 3.857 2.557 0.484 1.4364 0.3320 -2.6054 27047TIP3 H235765 3.909 2.655 0.587 -1.1729 0.2940 -1.1679 27048TIP3 OH235766 7.256 8.892 0.815 -0.3916 -0.0273 -0.2145 27048TIP3 H135767 7.253 8.840 0.895 -2.3276 -0.1858 -0.3499 27048TIP3 H235768 7.253 8.828 0.744 3.4438 -0.0441 -0.5735 27049TIP3 OH235769 4.818 0.178 21.691 -0.2139 0.4511 -0.4974 27049TIP3 H135770 4.837 0.272 21.684 1.7222 0.0185 -1.7487 27049TIP3 H235771 4.765 0.158 21.614 0.3445 0.3148 -0.8505 27050TIP3 OH235772 7.018 8.423 1.065 0.1197 0.1382 0.1605 27050TIP3 H135773 7.000 8.474 1.143 0.5478 -0.1929 0.4789 27050TIP3 H235774 7.056 8.485 1.003 1.9423 -0.0546 1.0320 27051TIP3 OH235775 5.226 9.667 20.344 -0.0783 -0.1971 0.7221 27051TIP3 H135776 5.224 9.586 20.395 -2.3341 0.9540 2.6588 27051TIP3 H235777 5.258 9.733 20.405 -3.7155 1.4124 1.1273 27052TIP3 OH235778 1.466 1.262 1.815 0.7502 0.1876 0.0334 27052TIP3 H135779 1.499 1.322 1.881 -0.9313 0.2823 0.8480 27052TIP3 H235780 1.455 1.179 1.861 1.5314 -0.3348 -0.6828 27053TIP3 OH235781 0.585 2.135 21.182 0.4839 0.6759 -0.0833 27053TIP3 H135782 0.650 2.065 21.190 -0.3463 -0.0741 0.2695 27053TIP3 H235783 0.531 2.108 21.108 1.2486 1.8750 -1.1130 27054TIP3 OH235784 8.564 0.749 3.184 0.2545 -0.0797 0.0144 27054TIP3 H135785 8.620 0.826 3.180 2.5041 -1.5873 0.5829 27054TIP3 H235786 8.522 0.753 3.271 0.3468 0.4937 0.0311 27055TIP3 OH235787 1.771 10.140 0.727 -0.3160 0.0775 -0.2681 27055TIP3 H135788 1.813 10.144 0.641 -1.0570 -1.2083 -0.7106 27055TIP3 H235789 1.683 10.109 0.709 0.2086 -2.4885 1.1298 27056TIP3 OH235790 6.702 10.987 2.399 -0.1173 -0.1160 -0.4633 27056TIP3 H135791 6.632 11.020 2.343 1.3052 1.7852 -1.2391 27056TIP3 H235792 6.758 10.936 2.341 -0.2466 -0.6939 -0.0913 27057TIP3 OH235793 7.660 11.513 20.145 -0.5471 -0.0880 -0.1065 27057TIP3 H135794 7.752 11.509 20.117 -0.9575 -2.9479 -1.3728 27057TIP3 H235795 7.640 11.606 20.146 1.4808 0.5215 -2.9388 27058TIP3 OH235796 0.319 11.550 19.702 -0.4814 -0.1517 -0.3090 27058TIP3 H135797 0.382 11.622 19.688 -0.0545 -0.6699 -1.1226 27058TIP3 H235798 0.373 11.471 19.703 -0.9228 -0.4474 0.8299 27059TIP3 OH235799 0.527 6.619 0.759 0.6888 0.2027 0.2997 27059TIP3 H135800 0.541 6.665 0.842 0.9898 0.1793 0.2631 27059TIP3 H235801 0.437 6.588 0.764 1.2123 -1.2685 1.3431 27060TIP3 OH235802 4.357 0.834 20.637 -0.1379 -0.2400 1.0102 27060TIP3 H135803 4.354 0.766 20.704 0.8213 -0.0542 1.2580 27060TIP3 H235804 4.450 0.843 20.615 -0.3541 0.2671 0.2343 27061TIP3 OH235805 3.870 3.356 3.052 -0.5501 0.4413 0.3424 27061TIP3 H135806 3.856 3.299 3.127 -1.3319 -0.2653 -0.3163 27061TIP3 H235807 3.821 3.436 3.073 2.6412 2.0461 2.4410 27062TIP3 OH235808 2.780 9.981 1.265 0.6423 -0.3324 0.4030 27062TIP3 H135809 2.820 10.055 1.220 0.5196 -1.0386 -0.8967 27062TIP3 H235810 2.702 10.017 1.306 1.0428 0.4286 0.5146 27063TIP3 OH235811 2.808 4.958 19.861 0.2320 -0.3918 0.3829 27063TIP3 H135812 2.739 5.022 19.878 -0.3321 -0.9085 0.0698 27063TIP3 H235813 2.811 4.949 19.766 1.5143 0.4584 0.3144 27064TIP3 OH235814 11.111 4.782 4.249 0.5139 0.2443 0.4748 27064TIP3 H135815 11.199 4.818 4.261 0.6234 0.8991 -1.8208 27064TIP3 H235816 11.119 4.723 4.175 -1.0943 0.8025 -0.1976 27065TIP3 OH235817 0.829 11.153 0.250 -0.0585 -0.0979 0.1631 27065TIP3 H135818 0.856 11.065 0.224 -2.4546 -0.6606 -0.7229 27065TIP3 H235819 0.815 11.146 0.345 1.5643 -0.1045 0.4326 27066TIP3 OH235820 2.518 0.690 0.576 0.7885 0.4748 -0.1934 27066TIP3 H135821 2.502 0.686 0.482 1.2790 -2.1003 -0.2197 27066TIP3 H235822 2.432 0.675 0.615 0.7229 0.7626 -0.2235 27067TIP3 OH235823 3.838 6.386 21.729 -0.0201 0.1660 -0.4631 27067TIP3 H135824 3.807 6.474 21.749 -3.4077 -0.3061 -2.7013 27067TIP3 H235825 3.807 6.332 21.801 2.0995 0.6974 0.9332 27068TIP3 OH235826 2.399 5.686 2.757 0.2782 -0.6526 0.2840 27068TIP3 H135827 2.338 5.628 2.804 0.6686 -0.9257 0.4585 27068TIP3 H235828 2.468 5.705 2.821 -0.3571 0.8448 0.5762 27069TIP3 OH235829 1.123 6.176 20.802 0.3886 0.0303 0.3460 27069TIP3 H135830 1.169 6.096 20.776 -0.3643 -0.8261 1.5431 27069TIP3 H235831 1.049 6.181 20.741 1.4099 0.8252 -0.8882 27070TIP3 OH235832 9.644 8.746 0.934 0.1385 -0.0498 -0.1818 27070TIP3 H135833 9.693 8.702 1.003 -0.5673 -0.8594 -0.1663 27070TIP3 H235834 9.674 8.705 0.853 1.5096 1.4137 -0.4647 27071TIP3 OH235835 3.749 8.893 19.434 0.2828 0.1367 -0.7804 27071TIP3 H135836 3.840 8.890 19.465 -0.0524 -0.7524 0.1760 27071TIP3 H235837 3.697 8.904 19.514 -0.5846 -1.7293 -1.0336 27072TIP3 OH235838 3.397 3.380 19.550 0.6946 -0.1240 -0.4246 27072TIP3 H135839 3.396 3.387 19.646 -1.2667 0.2991 -0.4131 27072TIP3 H235840 3.402 3.471 19.520 -0.7331 -0.0925 -0.6566 27073TIP3 OH235841 9.126 5.158 2.938 0.6115 0.2773 0.0775 27073TIP3 H135842 9.173 5.220 2.994 0.3539 -0.6955 1.4273 27073TIP3 H235843 9.034 5.176 2.955 0.5090 -1.4890 1.7495 27074TIP3 OH235844 0.706 5.180 0.189 -0.4218 0.2571 -0.8633 27074TIP3 H135845 0.796 5.163 0.160 -0.6285 -1.7776 -0.4873 27074TIP3 H235846 0.710 5.265 0.233 1.9639 -1.0359 1.7223 27075TIP3 OH235847 3.031 11.451 0.162 0.1553 -0.1705 0.2715 27075TIP3 H135848 2.965 11.398 0.207 -0.6868 0.4016 -0.2556 27075TIP3 H235849 3.107 11.451 0.220 -0.8379 0.3985 1.5900 27076TIP3 OH235850 9.656 1.258 2.948 -0.3692 -0.3719 -0.1181 27076TIP3 H135851 9.728 1.200 2.925 0.3983 0.3682 0.3575 27076TIP3 H235852 9.657 1.326 2.881 -0.4814 -0.2462 0.0057 27077TIP3 OH235853 11.173 7.458 2.265 0.3734 0.3419 -0.0035 27077TIP3 H135854 11.258 7.414 2.261 -0.2426 -0.7719 -1.7174 27077TIP3 H235855 11.193 7.549 2.243 1.1480 0.1063 -0.3364 27078TIP3 OH235856 9.953 8.641 1.395 -0.0621 0.4007 0.2409 27078TIP3 H135857 9.860 8.621 1.384 0.0880 -0.9428 1.2017 27078TIP3 H235858 9.955 8.737 1.402 -1.4020 0.4383 0.4719 27079TIP3 OH235859 7.171 10.631 22.217 -0.1992 -0.4922 0.3004 27079TIP3 H135860 7.249 10.687 22.219 -0.5736 0.0956 -0.9752 27079TIP3 H235861 7.170 10.596 22.128 -0.9742 -1.1088 0.5479 27080TIP3 OH235862 9.465 10.257 3.852 -0.6618 -0.1254 0.3241 27080TIP3 H135863 9.405 10.236 3.780 0.2003 0.5596 -0.6402 27080TIP3 H235864 9.410 10.258 3.930 -1.8140 0.0182 -0.4584 27081TIP3 OH235865 1.414 0.645 1.661 -0.4915 -0.2469 -0.0493 27081TIP3 H135866 1.353 0.655 1.589 1.2393 -1.6481 -1.8149 27081TIP3 H235867 1.493 0.691 1.634 -0.3856 0.7610 1.7811 27082TIP3 OH235868 8.379 0.528 21.400 0.4602 -0.3624 0.1917 27082TIP3 H135869 8.407 0.540 21.309 -0.3546 -0.7524 -0.1233 27082TIP3 H235870 8.286 0.508 21.394 -0.0317 1.3898 1.2430 27083TIP3 OH235871 2.848 3.603 3.909 -0.1704 -0.6506 -0.3683 27083TIP3 H135872 2.851 3.530 3.971 0.3150 1.9893 3.0234 27083TIP3 H235873 2.914 3.582 3.844 1.4200 -2.3293 1.6461 27084TIP3 OH235874 4.236 4.152 1.343 0.0907 0.2041 -0.2485 27084TIP3 H135875 4.329 4.147 1.322 0.2021 0.9391 0.0346 27084TIP3 H235876 4.226 4.099 1.421 0.7627 2.1246 1.2220 27085TIP3 OH235877 6.062 9.648 1.933 0.3828 0.2370 -0.0534 27085TIP3 H135878 5.987 9.588 1.936 1.4712 -1.1829 2.5692 27085TIP3 H235879 6.064 9.688 2.020 0.7506 2.8418 -1.1762 27086TIP3 OH235880 9.547 -0.012 18.840 0.5559 -0.5999 -0.0588 27086TIP3 H135881 9.616 0.036 18.887 0.4400 -1.2314 0.7883 27086TIP3 H235882 9.465 0.023 18.876 0.4653 -1.1045 0.2286 27087TIP3 OH235883 11.584 10.353 0.059 0.5249 0.0846 -0.1620 27087TIP3 H135884 11.555 10.286 -0.003 -1.0095 -1.4304 2.0357 27087TIP3 H235885 11.540 10.433 0.031 -2.0656 -1.0924 0.2122 27088TIP3 OH235886 10.451 5.460 2.436 -0.4412 -0.0796 -0.4422 27088TIP3 H135887 10.465 5.371 2.469 1.5231 0.5316 0.4865 27088TIP3 H235888 10.533 5.484 2.395 -0.4659 1.7776 0.4803 27089TIP3 OH235889 2.125 4.657 1.700 -0.3921 -0.2021 0.1064 27089TIP3 H135890 2.049 4.598 1.703 2.1813 -3.8615 -0.4167 27089TIP3 H235891 2.135 4.679 1.608 0.2560 -1.2740 -0.0845 27090TIP3 OH235892 5.999 2.542 20.715 -0.3784 0.3797 0.2703 27090TIP3 H135893 5.913 2.513 20.685 0.0633 -0.1642 -0.4983 27090TIP3 H235894 6.033 2.469 20.767 -0.4632 0.6772 0.7515 27091TIP3 OH235895 8.105 10.359 2.227 -0.4359 -0.1812 -0.4115 27091TIP3 H135896 8.168 10.404 2.283 -0.6824 1.6908 -1.5405 27091TIP3 H235897 8.139 10.270 2.217 0.1671 -0.2408 1.7854 27092TIP3 OH235898 7.345 3.661 3.709 -0.1251 -0.3392 1.1296 27092TIP3 H135899 7.405 3.596 3.673 -0.5371 -0.3680 0.4706 27092TIP3 H235900 7.259 3.635 3.676 -0.1703 1.0925 0.0428 27093TIP3 OH235901 4.082 2.565 1.481 -0.6889 -0.3863 0.3711 27093TIP3 H135902 4.094 2.566 1.576 -1.7862 3.0592 0.6096 27093TIP3 H235903 4.160 2.607 1.446 -0.2271 -1.7594 -0.3086 27094TIP3 OH235904 10.329 2.000 3.018 -0.2213 -0.1170 0.0695 27094TIP3 H135905 10.278 2.080 3.005 -0.9402 -0.2761 1.6516 27094TIP3 H235906 10.314 1.977 3.110 1.1420 -1.2689 0.0352 27095TIP3 OH235907 9.149 4.714 3.290 -0.2469 0.0273 0.2056 27095TIP3 H135908 9.054 4.712 3.284 -0.3794 -1.6210 2.0129 27095TIP3 H235909 9.169 4.799 3.328 -1.0447 0.1590 0.3429 27096TIP3 OH235910 10.132 9.014 19.694 0.4731 0.0235 -0.3503 27096TIP3 H135911 10.056 8.977 19.738 0.4751 -0.4894 -0.7658 27096TIP3 H235912 10.158 9.089 19.748 -1.0666 0.9538 -0.8533 27097TIP3 OH235913 10.605 5.093 3.966 -0.0667 -0.0966 -0.3338 27097TIP3 H135914 10.684 5.063 4.011 0.0260 -1.0025 -1.0792 27097TIP3 H235915 10.533 5.067 4.024 -0.0239 -2.2331 -1.1561 27098TIP3 OH235916 8.718 8.098 20.163 -0.1986 0.2643 -0.0434 27098TIP3 H135917 8.757 8.055 20.087 -0.4823 -0.6203 0.3047 27098TIP3 H235918 8.630 8.123 20.134 -0.3983 -0.2966 0.0610 27099TIP3 OH235919 3.179 11.405 0.417 -0.0420 -0.5111 0.4505 27099TIP3 H135920 3.150 11.336 0.476 0.7879 -1.3350 -0.0768 27099TIP3 H235921 3.254 11.444 0.461 -0.7578 0.3560 0.9398 27100TIP3 OH235922 5.156 2.617 2.433 0.1436 0.3756 0.0919 27100TIP3 H135923 5.118 2.703 2.419 -0.1963 -0.0532 -1.9969 27100TIP3 H235924 5.233 2.615 2.377 -0.4346 -1.0011 -0.7196 27101TIP3 OH235925 10.728 9.299 1.931 0.3411 -0.6552 0.2576 27101TIP3 H135926 10.668 9.269 1.999 -0.8809 0.0539 -0.4673 27101TIP3 H235927 10.803 9.334 1.979 -0.7199 0.3052 1.2811 27102TIP3 OH235928 2.079 4.358 1.523 0.4903 0.6123 -0.1063 27102TIP3 H135929 2.131 4.428 1.484 1.1397 0.1313 -0.1336 27102TIP3 H235930 1.991 4.394 1.529 0.8644 1.5247 0.1311 27103TIP3 OH235931 6.698 7.781 20.695 -1.0866 -0.3114 -0.0302 27103TIP3 H135932 6.736 7.771 20.608 0.7591 2.0536 0.4135 27103TIP3 H235933 6.689 7.691 20.727 2.0331 -1.1392 -1.1264 27104TIP3 OH235934 10.863 5.811 0.695 0.5992 -0.1334 -0.6920 27104TIP3 H135935 10.830 5.893 0.657 0.1446 -0.4133 -0.9074 27104TIP3 H235936 10.954 5.807 0.666 1.1933 1.2089 0.8354 27105TIP3 OH235937 3.117 1.068 2.718 -0.6536 0.1141 0.0977 27105TIP3 H135938 3.049 1.096 2.780 -0.1704 1.0952 0.1990 27105TIP3 H235939 3.176 1.013 2.770 -0.5551 0.4793 0.3728 27106TIP3 OH235940 8.495 6.310 1.387 0.4245 0.4993 -0.7225 27106TIP3 H135941 8.493 6.229 1.437 -0.5871 1.1427 0.3508 27106TIP3 H235942 8.527 6.285 1.301 0.4131 -0.9795 -0.3220 27107TIP3 OH235943 6.616 5.177 0.850 -0.2751 -0.0165 -0.4014 27107TIP3 H135944 6.669 5.106 0.885 -1.7794 -1.4391 -0.9005 27107TIP3 H235945 6.609 5.240 0.922 -0.3479 -1.2012 0.6483 27108TIP3 OH235946 5.403 6.884 19.900 0.1989 -0.3610 0.0578 27108TIP3 H135947 5.384 6.804 19.948 0.4939 -0.1014 0.6298 27108TIP3 H235948 5.327 6.941 19.917 0.5373 -0.0765 0.6592 27109TIP3 OH235949 4.098 7.386 21.133 0.2941 -0.4061 -0.2386 27109TIP3 H135950 4.095 7.342 21.218 0.1015 0.1387 0.0408 27109TIP3 H235951 4.169 7.342 21.086 -0.4378 -1.5765 -0.2888 27110TIP3 OH235952 11.075 5.537 3.177 0.7300 0.5526 -0.0837 27110TIP3 H135953 10.990 5.529 3.219 -0.8460 1.8329 -2.7787 27110TIP3 H235954 11.118 5.611 3.221 0.2508 0.2305 0.9386 27111TIP3 OH235955 7.909 4.847 2.017 0.1088 -0.2879 -0.0727 27111TIP3 H135956 7.970 4.910 1.979 0.5777 -0.3043 0.6429 27111TIP3 H235957 7.965 4.773 2.043 -0.5570 -1.5797 -2.0451 27112TIP3 OH235958 10.692 1.719 22.325 -0.5114 -0.1856 -0.5535 27112TIP3 H135959 10.777 1.713 22.282 -0.6702 -3.2692 -0.6711 27112TIP3 H235960 10.629 1.725 22.253 -0.5095 -0.5938 -0.5944 27113TIP3 OH235961 6.418 7.818 20.564 -0.6008 -0.7952 -0.1581 27113TIP3 H135962 6.508 7.847 20.575 -0.7748 0.0289 -0.7528 27113TIP3 H235963 6.370 7.862 20.635 -0.2823 -2.5837 1.2234 27114TIP3 OH235964 5.305 3.945 21.607 0.3721 -0.5569 -0.0029 27114TIP3 H135965 5.333 4.019 21.661 -0.6612 -1.2562 1.5474 27114TIP3 H235966 5.281 3.877 21.669 1.7315 -2.4113 -1.3834 27115TIP3 OH235967 11.097 7.470 20.779 -0.2656 0.4315 0.6203 27115TIP3 H135968 11.040 7.547 20.774 1.1477 1.5585 1.2220 27115TIP3 H235969 11.175 7.496 20.731 0.3861 -0.5092 1.1506 27116TIP3 OH235970 8.356 5.155 20.653 0.1609 -0.5762 0.2260 27116TIP3 H135971 8.386 5.109 20.730 -0.5259 0.4502 1.1393 27116TIP3 H235972 8.330 5.242 20.685 -0.8864 -0.3938 -1.0120 27117TIP3 OH235973 5.136 6.303 3.076 -0.6079 -0.1114 -0.3190 27117TIP3 H135974 5.225 6.334 3.061 -0.3219 0.5124 2.2444 27117TIP3 H235975 5.147 6.212 3.104 -0.7916 -0.0781 -0.1349 27118TIP3 OH235976 9.268 6.608 0.486 0.0087 -0.6015 0.4290 27118TIP3 H135977 9.330 6.536 0.499 -1.8570 -2.2613 0.4741 27118TIP3 H235978 9.315 6.686 0.518 2.2907 -1.6601 -0.1406 27119TIP3 OH235979 9.502 9.105 19.306 0.3607 0.2586 0.2043 27119TIP3 H135980 9.562 9.103 19.232 -0.2716 -0.8685 -0.3057 27119TIP3 H235981 9.552 9.069 19.379 0.6330 0.2856 0.0304 27120TIP3 OH235982 7.427 0.388 0.374 -0.3606 0.1965 -0.3803 27120TIP3 H135983 7.456 0.453 0.438 -1.5120 -0.0434 0.4133 27120TIP3 H235984 7.477 0.309 0.396 -0.2067 0.3258 -0.2615 27121TIP3 OH235985 7.473 1.363 2.637 0.0489 -0.2310 0.3270 27121TIP3 H135986 7.418 1.392 2.710 0.9567 1.3361 0.4343 27121TIP3 H235987 7.422 1.294 2.595 -3.0110 2.3901 -0.7574 27122TIP3 OH235988 1.541 6.960 2.358 -0.0873 -0.1317 -0.3559 27122TIP3 H135989 1.618 6.983 2.306 0.7928 -2.8648 -0.4261 27122TIP3 H235990 1.552 6.867 2.378 -2.3636 -0.1267 1.4151 27123TIP3 OH235991 8.341 4.126 2.402 -0.0364 -0.3466 0.1938 27123TIP3 H135992 8.360 4.034 2.415 3.2394 -0.2048 -2.4230 27123TIP3 H235993 8.394 4.172 2.467 -2.0915 -0.1948 1.8782 27124TIP3 OH235994 11.348 1.772 21.099 -0.3786 -0.6272 0.1628 27124TIP3 H135995 11.261 1.783 21.060 -0.3900 -0.9552 0.0917 27124TIP3 H235996 11.341 1.691 21.150 -0.2922 -0.3361 0.6490 27125TIP3 OH235997 6.013 9.262 0.866 0.0989 -0.5232 -0.0162 27125TIP3 H135998 6.060 9.345 0.878 0.8519 -0.8192 -0.8271 27125TIP3 H235999 5.969 9.273 0.781 0.5055 -1.0827 -0.3049 27126TIP3 OH236000 10.067 4.044 1.812 0.3897 0.0158 0.3826 27126TIP3 H136001 10.152 4.005 1.833 1.3625 1.8271 -0.0051 27126TIP3 H236002 10.069 4.130 1.854 -0.5270 0.8126 -1.1255 27127TIP3 OH236003 10.448 7.349 20.861 -0.7407 0.7155 -0.4417 27127TIP3 H136004 10.509 7.301 20.917 -1.7779 -1.4754 -1.0859 27127TIP3 H236005 10.499 7.371 20.783 0.2877 2.4795 0.6538 27128TIP3 OH236006 3.586 6.857 22.111 -0.3018 0.2626 0.4743 27128TIP3 H136007 3.553 6.768 22.097 0.3189 -0.0006 0.6529 27128TIP3 H236008 3.677 6.854 22.080 0.2143 0.4194 1.8695 27129TIP3 OH236009 3.247 6.966 0.677 -0.2715 0.2008 0.1416 27129TIP3 H136010 3.267 6.985 0.585 -0.3037 -3.9184 -0.8939 27129TIP3 H236011 3.152 6.960 0.680 -0.1928 -2.1664 -0.2680 27130TIP3 OH236012 10.850 2.760 1.372 -0.0121 0.6295 -0.4617 27130TIP3 H136013 10.808 2.806 1.299 -1.1319 0.9493 0.3565 27130TIP3 H236014 10.836 2.817 1.448 0.3931 -0.0908 0.1749 27131TIP3 OH236015 11.082 9.830 20.944 -0.2173 0.0235 -0.2086 27131TIP3 H136016 11.080 9.915 20.989 1.2111 -0.9600 1.8554 27131TIP3 H236017 11.082 9.853 20.851 -0.8644 2.2396 0.2679 27132TIP3 OH236018 0.590 4.623 3.694 0.1307 -0.3686 -0.3595 27132TIP3 H136019 0.639 4.578 3.763 -0.2614 -0.5630 -0.2064 27132TIP3 H236020 0.631 4.593 3.613 -0.8205 -1.8789 -0.3220 27133TIP3 OH236021 3.760 3.445 1.805 0.3571 -0.4206 -0.0489 27133TIP3 H136022 3.694 3.431 1.737 0.0482 1.2672 -0.1479 27133TIP3 H236023 3.739 3.381 1.873 -2.3727 1.0338 0.6172 27134TIP3 OH236024 11.598 5.413 1.630 0.4806 -0.2212 -0.2221 27134TIP3 H136025 11.503 5.416 1.615 0.5800 -0.0572 -0.8676 27134TIP3 H236026 11.636 5.414 1.542 1.1827 2.9288 0.0211 27135TIP3 OH236027 4.090 10.799 21.394 0.0120 0.1966 -0.1592 27135TIP3 H136028 4.046 10.720 21.364 -0.2724 0.5286 -0.6163 27135TIP3 H236029 4.183 10.778 21.389 -0.0192 0.2854 -1.3970 27136TIP3 OH236030 7.609 4.378 21.104 -0.3205 0.2916 -0.1826 27136TIP3 H136031 7.515 4.373 21.119 -0.0820 -1.0858 1.0352 27136TIP3 H236032 7.628 4.471 21.099 -1.6676 0.5942 0.1169 27137TIP3 OH236033 8.615 7.349 0.555 0.4234 -0.0962 0.0046 27137TIP3 H136034 8.597 7.430 0.508 -0.2191 0.0020 0.4055 27137TIP3 H236035 8.529 7.317 0.582 0.8220 0.8118 2.7042 27138TIP3 OH236036 11.313 4.795 2.806 0.0097 0.1258 -0.3543 27138TIP3 H136037 11.380 4.812 2.740 -0.6692 -1.5771 -1.5334 27138TIP3 H236038 11.245 4.747 2.760 -2.0147 1.6917 0.8378 27139TIP3 OH236039 5.546 1.265 0.800 0.5021 -0.2402 -0.3718 27139TIP3 H136040 5.490 1.201 0.755 0.9579 -0.4044 -0.7099 27139TIP3 H236041 5.588 1.313 0.729 -0.0727 0.6474 -0.1195 27140TIP3 OH236042 0.141 9.676 1.423 0.1836 0.3739 -0.4540 27140TIP3 H136043 0.147 9.716 1.510 1.8038 1.3885 -0.9872 27140TIP3 H236044 0.053 9.639 1.419 0.6120 -1.1938 2.2390 27141TIP3 OH236045 8.247 5.383 20.742 0.0303 0.2413 0.2123 27141TIP3 H136046 8.292 5.466 20.727 0.7827 0.5001 3.3003 27141TIP3 H236047 8.174 5.405 20.800 -0.9326 -0.9945 -0.4764 27142TIP3 OH236048 2.382 11.001 21.908 0.0852 -0.6194 -0.3274 27142TIP3 H136049 2.449 10.989 21.841 -0.2969 -0.2522 -0.7835 27142TIP3 H236050 2.431 11.021 21.988 0.4839 1.0157 -0.9483 27143TIP3 OH236051 8.824 10.706 2.905 -0.6234 0.2035 0.7449 27143TIP3 H136052 8.763 10.633 2.893 1.2632 -1.1595 -1.3996 27143TIP3 H236053 8.869 10.686 2.987 0.3239 -1.4905 -0.1205 27144TIP3 OH236054 6.966 7.346 0.881 0.3961 -0.1533 0.0158 27144TIP3 H136055 6.991 7.432 0.913 -0.4410 0.2490 -0.3882 27144TIP3 H236056 6.874 7.355 0.855 0.7442 -0.7145 -1.5519 27145TIP3 OH236057 6.655 1.294 2.744 -0.1136 -0.5220 0.2123 27145TIP3 H136058 6.672 1.225 2.681 1.4896 -1.1903 1.2950 27145TIP3 H236059 6.737 1.343 2.749 -0.1015 -0.6452 1.9296 27146TIP3 OH236060 3.234 1.683 22.107 0.3784 0.2880 0.1678 27146TIP3 H136061 3.220 1.592 22.133 -1.0901 0.6387 0.7203 27146TIP3 H236062 3.251 1.678 22.013 0.0767 -0.5520 0.1477 27147TIP3 OH236063 1.543 8.830 1.829 -0.1457 0.5532 -0.3552 27147TIP3 H136064 1.623 8.881 1.816 -0.6964 0.9683 -2.5547 27147TIP3 H236065 1.570 8.739 1.821 0.2238 0.6650 -0.3866 27148TIP3 OH236066 4.585 1.970 20.749 -0.0515 -0.2457 0.0175 27148TIP3 H136067 4.518 2.037 20.759 1.4947 1.2824 0.6773 27148TIP3 H236068 4.665 2.019 20.728 0.6274 -2.0730 -2.1292 27149TIP3 OH236069 4.470 4.512 21.250 0.1338 0.2004 -0.1931 27149TIP3 H136070 4.541 4.512 21.314 0.9447 -0.9089 -1.0326 27149TIP3 H236071 4.401 4.564 21.290 1.2951 1.0397 0.7971 27150TIP3 OH236072 5.236 2.429 19.800 -0.4128 0.7055 -0.0235 27150TIP3 H136073 5.255 2.348 19.849 0.0465 1.3397 0.8881 27150TIP3 H236074 5.258 2.499 19.862 -0.8973 1.5264 -0.7697 27151TIP3 OH236075 7.415 11.458 1.623 0.2149 -0.0166 -0.2223 27151TIP3 H136076 7.395 11.387 1.684 -0.2844 -0.4126 -0.8440 27151TIP3 H236077 7.418 11.537 1.678 1.4818 -0.6000 0.5860 27152TIP3 OH236078 3.724 1.176 0.558 0.1548 -0.5017 -0.1241 27152TIP3 H136079 3.650 1.154 0.615 2.0401 1.5543 3.4658 27152TIP3 H236080 3.784 1.102 0.568 0.2083 -0.4333 0.0699 27153TIP3 OH236081 2.387 6.194 3.246 0.4686 0.2980 -0.3701 27153TIP3 H136082 2.346 6.191 3.159 0.3869 1.2927 -0.3823 27153TIP3 H236083 2.459 6.256 3.236 0.5362 0.3185 0.2460 27154TIP3 OH236084 4.732 3.964 21.930 -0.0773 0.2136 -0.1038 27154TIP3 H136085 4.806 4.025 21.931 -0.1745 0.3336 -0.1590 27154TIP3 H236086 4.770 3.880 21.956 0.7754 -0.5384 -3.3140 27155TIP3 OH236087 7.712 10.599 0.519 0.4324 0.4010 0.2017 27155TIP3 H136088 7.781 10.558 0.466 -1.4302 -2.8923 0.0550 27155TIP3 H236089 7.658 10.645 0.455 1.2427 1.1831 0.0495 27156TIP3 OH236090 1.704 4.011 3.241 0.0926 0.2000 0.2014 27156TIP3 H136091 1.726 3.919 3.255 -0.7730 -0.2357 -1.0923 27156TIP3 H236092 1.755 4.059 3.307 1.3838 -1.1065 0.1940 27157TIP3 OH236093 6.670 1.432 20.423 -0.6703 -0.5692 0.3592 27157TIP3 H136094 6.646 1.343 20.447 0.0493 -0.8923 -0.0659 27157TIP3 H236095 6.760 1.442 20.455 -1.1860 0.4529 1.5380 27158TIP3 OH236096 0.552 0.384 3.525 0.3286 -0.5023 0.3670 27158TIP3 H136097 0.536 0.432 3.444 4.4225 0.6960 0.0340 27158TIP3 H236098 0.528 0.294 3.505 1.1866 -0.2444 -2.1996 27159TIP3 OH236099 8.355 4.387 2.704 -0.1032 0.0769 0.3134 27159TIP3 H136100 8.282 4.428 2.657 0.1684 -0.0041 -0.1948 27159TIP3 H236101 8.421 4.373 2.636 0.2224 -0.2266 0.6915 27160TIP3 OH236102 6.140 10.825 0.797 0.1913 -0.0019 0.2771 27160TIP3 H136103 6.156 10.859 0.885 0.4267 0.4611 0.0587 27160TIP3 H236104 6.142 10.902 0.741 -0.4840 -0.2261 -0.0655 27161TIP3 OH236105 6.473 6.140 2.117 -0.3975 0.0407 0.5455 27161TIP3 H136106 6.483 6.222 2.166 -2.0879 -0.2687 1.5056 27161TIP3 H236107 6.557 6.129 2.072 1.2039 0.4788 3.1857 27162TIP3 OH236108 7.611 4.735 19.774 0.1689 -0.3191 -0.7303 27162TIP3 H136109 7.701 4.767 19.765 0.8512 -1.9381 0.0417 27162TIP3 H236110 7.615 4.671 19.844 -1.3980 -1.1483 -1.3507 27163TIP3 OH236111 9.550 9.004 20.150 0.1072 0.3575 0.2788 27163TIP3 H136112 9.631 8.957 20.171 0.7770 1.1811 -0.3536 27163TIP3 H236113 9.502 8.945 20.093 1.0655 0.5359 -0.7394 27164TIP3 OH236114 3.954 11.250 21.186 0.2384 0.1081 -0.2056 27164TIP3 H136115 3.877 11.221 21.138 -0.1628 2.5674 -1.2259 27164TIP3 H236116 4.016 11.178 21.179 -1.1239 -1.0115 -1.3470 27165TIP3 OH236117 9.946 6.875 1.643 -0.4281 -0.2659 -0.0359 27165TIP3 H136118 10.038 6.869 1.668 0.1901 0.4307 -1.9833 27165TIP3 H236119 9.925 6.787 1.611 -0.6109 -0.5697 0.8911 27166TIP3 OH236120 8.819 3.265 21.881 0.7123 -0.4479 -0.2051 27166TIP3 H136121 8.887 3.217 21.928 -0.4640 -0.7090 1.3116 27166TIP3 H236122 8.829 3.239 21.789 2.1446 -1.0681 0.1102 27167TIP3 OH236123 11.612 1.909 20.071 -0.4322 -0.6197 -0.2258 27167TIP3 H136124 11.553 1.948 20.006 -0.9777 -2.2369 -0.7451 27167TIP3 H236125 11.555 1.857 20.127 0.2204 -0.3214 0.7346 27168TIP3 OH236126 5.007 8.144 21.958 0.6892 0.2534 0.0798 27168TIP3 H136127 4.919 8.124 21.927 -0.4249 1.2956 2.3604 27168TIP3 H236128 5.039 8.062 21.995 -1.8428 1.0014 4.7344 27169TIP3 OH236129 0.744 9.838 1.972 -0.1196 -0.1686 -0.5115 27169TIP3 H136130 0.678 9.771 1.950 0.1199 -0.3773 -0.5954 27169TIP3 H236131 0.828 9.793 1.961 0.0578 -1.1115 3.2781 27170TIP3 OH236132 0.887 10.358 0.388 -0.8723 0.2758 0.5104 27170TIP3 H136133 0.858 10.269 0.368 0.9790 0.1127 -2.0566 27170TIP3 H236134 0.868 10.408 0.308 -2.1143 2.3091 1.9800 27171TIP3 OH236135 2.292 2.306 19.817 0.1135 0.3504 0.3397 27171TIP3 H136136 2.217 2.253 19.844 0.1833 0.3079 0.4543 27171TIP3 H236137 2.368 2.250 19.834 0.1137 0.0431 -0.6359 27172TIP3 OH236138 5.784 7.908 1.910 0.2642 -0.6515 -0.3756 27172TIP3 H136139 5.712 7.930 1.852 -0.3711 -0.2988 0.5239 27172TIP3 H236140 5.771 7.816 1.933 1.0055 -1.0436 -1.4544 27173TIP3 OH236141 5.481 0.975 19.748 -0.2988 -0.3104 -0.1639 27173TIP3 H136142 5.486 0.908 19.816 1.8426 0.0762 0.1384 27173TIP3 H236143 5.556 0.956 19.690 -1.2073 0.2560 -1.5743 27174TIP3 OH236144 0.450 4.162 0.941 0.4522 0.3758 -0.2879 27174TIP3 H136145 0.530 4.108 0.939 1.7882 2.2043 0.7886 27174TIP3 H236146 0.379 4.098 0.941 1.7754 -1.3291 -3.1997 27175TIP3 OH236147 2.014 1.791 19.025 0.4427 -0.3112 0.5012 27175TIP3 H136148 2.083 1.762 18.964 1.8950 0.9267 1.4654 27175TIP3 H236149 2.061 1.810 19.106 -0.7392 2.2663 0.6764 27176TIP3 OH236150 8.457 6.695 20.716 -0.0397 -0.3400 0.0028 27176TIP3 H136151 8.423 6.627 20.773 1.1103 -1.6840 -0.8467 27176TIP3 H236152 8.447 6.659 20.628 -1.2570 1.4470 -0.6526 27177TIP3 OH236153 7.248 7.862 3.443 0.1350 0.3922 -0.2110 27177TIP3 H136154 7.287 7.891 3.525 1.2623 -0.0092 -0.5940 27177TIP3 H236155 7.288 7.916 3.376 -0.0742 0.0733 -0.6010 27178TIP3 OH236156 9.935 5.541 19.687 0.2451 -0.2681 -0.9108 27178TIP3 H136157 9.996 5.475 19.719 -2.1003 -1.1190 2.4104 27178TIP3 H236158 9.962 5.559 19.597 5.8639 0.1394 0.5082 27179TIP3 OH236159 8.844 8.055 21.556 0.1335 0.3441 -0.2846 27179TIP3 H136160 8.841 7.969 21.597 -0.5257 -0.2128 -1.4555 27179TIP3 H236161 8.759 8.064 21.513 0.0128 1.7820 0.1968 27180TIP3 OH236162 3.788 2.553 21.011 0.1080 0.0217 -0.3999 27180TIP3 H136163 3.873 2.586 20.982 -0.1762 1.2057 0.0620 27180TIP3 H236164 3.788 2.461 20.985 0.9834 0.3397 -1.6103 27181TIP3 OH236165 2.939 1.567 22.249 -0.1500 -0.0942 -0.3080 27181TIP3 H136166 3.020 1.522 22.271 -0.0181 0.8716 1.3146 27181TIP3 H236167 2.912 1.528 22.166 1.2890 -1.3273 -0.2372 27182TIP3 OH236168 8.273 6.617 19.434 -0.7509 0.2493 0.3437 27182TIP3 H136169 8.282 6.703 19.392 -0.1612 0.1540 0.2675 27182TIP3 H236170 8.269 6.637 19.528 2.2628 0.2384 0.5991 27183TIP3 OH236171 10.787 2.052 19.526 0.1030 -0.2604 0.0501 27183TIP3 H136172 10.774 2.001 19.446 -0.4716 -1.6315 0.9998 27183TIP3 H236173 10.736 2.007 19.593 0.3032 1.0552 1.1409 27184TIP3 OH236174 10.845 3.159 18.535 -0.0652 -0.8775 -0.4350 27184TIP3 H136175 10.776 3.159 18.602 1.1640 -2.4630 0.9107 27184TIP3 H236176 10.839 3.071 18.496 -0.8699 0.0701 -2.5958 27185TIP3 OH236177 3.383 4.544 1.902 0.4638 0.1138 0.2993 27185TIP3 H136178 3.458 4.603 1.916 1.2593 -0.1985 -2.1173 27185TIP3 H236179 3.401 4.469 1.959 0.0087 1.6256 2.5723 27186TIP3 OH236180 0.195 10.336 3.529 -0.1812 -0.0047 0.2206 27186TIP3 H136181 0.154 10.344 3.442 0.6136 2.8191 -0.0035 27186TIP3 H236182 0.250 10.259 3.522 1.1864 1.0719 -2.4421 27187TIP3 OH236183 9.425 4.486 2.761 -0.2102 -0.1262 0.0033 27187TIP3 H136184 9.489 4.443 2.705 1.3350 0.7403 1.0009 27187TIP3 H236185 9.442 4.580 2.748 -0.4610 0.0972 1.1737 27188TIP3 OH236186 2.371 6.524 2.695 0.0253 0.4536 -0.0026 27188TIP3 H136187 2.375 6.488 2.606 -0.1704 0.8710 -0.1809 27188TIP3 H236188 2.461 6.548 2.715 0.3431 -1.0210 0.4933 27189TIP3 OH236189 7.843 6.096 0.402 0.5242 -0.3913 0.2590 27189TIP3 H136190 7.769 6.038 0.388 0.1419 0.3059 -0.7418 27189TIP3 H236191 7.818 6.150 0.477 -1.0287 1.4183 -1.4745 27190TIP3 OH236192 0.720 0.321 2.602 1.0649 -0.1519 0.1042 27190TIP3 H136193 0.766 0.246 2.641 1.5471 -0.1073 -0.3673 27190TIP3 H236194 0.684 0.286 2.520 -0.3144 -0.3638 0.7657 27191TIP3 OH236195 8.724 0.674 21.709 -0.1316 0.1708 -0.1900 27191TIP3 H136196 8.810 0.642 21.736 0.3194 -0.7251 -2.4926 27191TIP3 H236197 8.728 0.769 21.723 1.4904 0.2254 -0.8552 27192TIP3 OH236198 7.581 8.612 20.477 0.2238 -0.4915 -0.2298 27192TIP3 H136199 7.548 8.582 20.561 2.3053 -0.0212 0.7999 27192TIP3 H236200 7.676 8.609 20.485 0.5284 2.2026 -1.5727 27193TIP3 OH236201 2.405 10.421 21.787 0.1976 -0.3201 -0.3297 27193TIP3 H136202 2.397 10.363 21.711 -2.8886 1.4534 -1.5023 27193TIP3 H236203 2.378 10.367 21.861 -0.6989 -0.9671 -1.1045 27194TIP3 OH236204 8.571 10.015 19.689 -0.0091 -0.4775 0.6313 27194TIP3 H136205 8.586 10.018 19.783 1.7930 -1.5046 0.4117 27194TIP3 H236206 8.566 9.921 19.669 0.6071 -0.2959 -0.4251 27195TIP3 OH236207 6.938 3.391 22.292 0.0205 -0.0019 0.2442 27195TIP3 H136208 6.888 3.316 22.261 -0.3312 0.7390 -1.0487 27195TIP3 H236209 6.970 3.365 22.378 -0.0446 -1.6411 -0.2085 27196TIP3 OH236210 7.660 8.239 22.315 -0.6669 -0.0466 0.1435 27196TIP3 H136211 7.584 8.282 22.355 0.2659 0.6344 1.2646 27196TIP3 H236212 7.680 8.166 22.374 -0.7887 -0.5699 -0.4559 27197TIP3 OH236213 6.139 1.088 3.116 0.3937 0.1372 0.1970 27197TIP3 H136214 6.124 1.175 3.078 -0.3867 0.2509 0.7535 27197TIP3 H236215 6.234 1.076 3.110 0.6868 1.5811 1.3166 27198TIP3 OH236216 6.361 4.738 2.026 -0.0974 -0.2168 -0.1002 27198TIP3 H136217 6.291 4.802 2.013 0.3675 0.2712 -0.2355 27198TIP3 H236218 6.441 4.790 2.032 0.1258 -0.6858 1.2321 27199TIP3 OH236219 5.593 5.276 3.866 -0.0241 0.1979 0.6237 27199TIP3 H136220 5.574 5.333 3.941 1.7986 2.1864 -0.2962 27199TIP3 H236221 5.669 5.317 3.824 -0.9025 -0.8735 -2.2677 27200TIP3 OH236222 5.486 8.862 0.711 -0.7781 -0.4811 -0.0918 27200TIP3 H136223 5.407 8.820 0.744 -0.6166 -0.5767 0.1721 27200TIP3 H236224 5.465 8.955 0.709 -1.1556 -0.5722 -0.7278 27201TIP3 OH236225 6.850 11.172 3.342 -0.0739 0.4823 0.9383 27201TIP3 H136226 6.877 11.129 3.424 0.7231 0.9599 0.9378 27201TIP3 H236227 6.793 11.243 3.371 -0.5383 0.0837 1.0115 27202TIP3 OH236228 3.278 4.344 0.091 0.1687 -0.0360 -0.1487 27202TIP3 H136229 3.316 4.264 0.055 0.2413 -0.3134 0.5321 27202TIP3 H236230 3.231 4.315 0.170 -0.0716 0.5437 -0.0716 27203TIP3 OH236231 10.200 11.233 3.242 -0.3200 -0.5585 -0.4151 27203TIP3 H136232 10.134 11.204 3.305 -1.0548 -0.6444 -1.2128 27203TIP3 H236233 10.160 11.219 3.156 0.2815 0.4780 -0.8852 27204TIP3 OH236234 10.453 0.831 21.995 -0.4334 0.3754 0.5729 27204TIP3 H136235 10.463 0.922 22.022 0.2023 0.5330 -0.1662 27204TIP3 H236236 10.541 0.802 21.974 -0.7508 -0.1077 -0.1511 27205TIP3 OH236237 10.726 3.296 20.222 -0.0282 -0.0806 -0.2265 27205TIP3 H136238 10.700 3.298 20.314 -0.8904 -1.3316 -0.4190 27205TIP3 H236239 10.737 3.204 20.201 1.7610 0.2604 -0.9765 27206TIP3 OH236240 9.606 4.362 20.906 0.7186 0.6437 0.2551 27206TIP3 H136241 9.610 4.266 20.906 -1.7392 0.4204 1.9342 27206TIP3 H236242 9.627 4.388 20.817 0.6642 -1.5171 -0.4334 27207TIP3 OH236243 9.538 0.033 3.907 0.2181 -0.4379 -0.4978 27207TIP3 H136244 9.624 0.001 3.879 0.5339 -0.6008 0.5998 27207TIP3 H236245 9.527 -0.002 3.995 -0.7349 0.0555 -0.4036 27208TIP3 OH236246 8.230 11.076 3.002 -0.3654 0.0190 -0.2379 27208TIP3 H136247 8.285 11.088 2.925 -0.5210 1.0503 -0.1963 27208TIP3 H236248 8.291 11.074 3.076 -0.1422 -1.7419 -0.4219 27209TIP3 OH236249 0.730 6.018 21.462 -0.5382 -0.1857 -0.4748 27209TIP3 H136250 0.700 6.059 21.543 -1.1282 -0.1339 -0.7155 27209TIP3 H236251 0.825 6.032 21.462 -0.6920 0.9675 -0.4295 27210TIP3 OH236252 9.509 2.366 20.842 -0.2179 0.0074 0.6520 27210TIP3 H136253 9.447 2.351 20.913 -0.7883 -0.8012 0.0008 27210TIP3 H236254 9.468 2.433 20.788 -0.4151 -0.3340 0.3700 27211TIP3 OH236255 1.647 3.810 19.583 -0.0567 -0.9842 0.1149 27211TIP3 H136256 1.574 3.754 19.612 -2.1052 2.0194 1.3397 27211TIP3 H236257 1.722 3.751 19.577 -1.8178 -3.6769 2.1212 27212TIP3 OH236258 8.665 10.217 21.219 -0.7298 -0.8518 -0.4188 27212TIP3 H136259 8.704 10.205 21.132 0.7350 -1.1160 0.2436 27212TIP3 H236260 8.682 10.308 21.240 1.1037 -1.3608 0.5576 27213TIP3 OH236261 3.226 9.022 2.430 -0.3995 -0.1416 0.0406 27213TIP3 H136262 3.138 9.044 2.463 0.9208 0.9328 3.2154 27213TIP3 H236263 3.273 9.105 2.431 1.2147 -1.0252 0.3313 27214TIP3 OH236264 10.644 1.550 0.846 -0.0865 0.0488 0.4440 27214TIP3 H136265 10.649 1.455 0.845 1.8231 0.0893 1.4393 27214TIP3 H236266 10.565 1.570 0.897 0.3250 -1.0063 1.5112 27215TIP3 OH236267 9.871 8.382 1.561 0.5204 0.0484 0.7378 27215TIP3 H136268 9.823 8.299 1.568 1.9422 -1.0350 -1.2973 27215TIP3 H236269 9.804 8.449 1.572 -1.0212 -1.3719 0.5136 27216TIP3 OH236270 10.430 8.322 1.282 0.2648 0.2085 0.6761 27216TIP3 H136271 10.359 8.275 1.327 0.0208 0.6997 0.8161 27216TIP3 H236272 10.509 8.300 1.331 0.4411 -1.4058 -0.2611 27217TIP3 OH236273 0.629 1.413 19.986 0.3273 0.5380 0.0864 27217TIP3 H136274 0.693 1.349 19.955 0.1036 -0.5609 1.7326 27217TIP3 H236275 0.654 1.495 19.944 0.7217 -0.5786 -1.9667 27218TIP3 OH236276 11.378 4.622 3.034 0.2734 -1.1180 -0.6445 27218TIP3 H136277 11.401 4.662 3.118 1.0129 -2.5465 -0.1328 27218TIP3 H236278 11.381 4.694 2.971 1.2572 -0.3093 0.2977 27219TIP3 OH236279 2.699 2.522 20.694 0.3423 0.2769 -0.3028 27219TIP3 H136280 2.613 2.485 20.710 -0.3076 1.8744 0.1241 27219TIP3 H236281 2.706 2.529 20.599 1.0122 -2.0336 -0.4860 27220TIP3 OH236282 2.634 11.544 2.628 0.6160 -0.0808 0.3990 27220TIP3 H136283 2.675 11.630 2.635 1.4691 -0.6045 3.3527 27220TIP3 H236284 2.705 11.486 2.598 -0.3157 0.3488 -3.0646 27221TIP3 OH236285 6.749 5.755 20.958 -0.1949 0.0176 0.4032 27221TIP3 H136286 6.677 5.817 20.971 -1.5396 -0.8709 -2.0737 27221TIP3 H236287 6.817 5.806 20.913 0.4719 0.6758 2.0943 27222TIP3 OH236288 11.543 1.811 0.049 0.2935 -0.4459 0.3922 27222TIP3 H136289 11.624 1.761 0.058 0.5924 0.3285 2.3809 27222TIP3 H236290 11.475 1.754 0.085 -0.0245 -0.9462 -0.9382 27223TIP3 OH236291 6.166 5.598 2.553 -0.1507 -0.1769 0.1651 27223TIP3 H136292 6.259 5.621 2.545 -0.0127 -0.5311 0.7173 27223TIP3 H236293 6.132 5.660 2.618 -0.6022 0.7920 -0.9618 27224TIP3 OH236294 9.143 0.242 20.188 -0.3649 -0.1487 0.2056 27224TIP3 H136295 9.218 0.193 20.156 0.7105 0.8666 1.0940 27224TIP3 H236296 9.167 0.334 20.177 -0.9621 0.2041 1.6156 27225TIP3 OH236297 11.389 3.914 22.047 0.1914 -0.0442 0.4560 27225TIP3 H136298 11.353 3.902 22.135 1.4749 1.5173 1.2386 27225TIP3 H236299 11.376 3.829 22.004 -2.0773 -0.2944 1.5153 27226TIP3 OH236300 1.335 4.872 1.649 0.1294 0.3720 0.1658 27226TIP3 H136301 1.296 4.785 1.648 0.2442 0.3147 -0.8547 27226TIP3 H236302 1.392 4.873 1.726 -0.9600 0.0452 0.9913 27227TIP3 OH236303 9.415 11.217 1.581 0.5299 0.2785 0.9452 27227TIP3 H136304 9.416 11.233 1.487 1.7719 -1.9496 0.5043 27227TIP3 H236305 9.342 11.269 1.614 -0.2155 0.7639 -1.3125 27228TIP3 OH236306 6.821 7.259 20.874 0.3318 0.1269 0.3515 27228TIP3 H136307 6.848 7.177 20.915 -1.4621 -0.1163 1.1028 27228TIP3 H236308 6.728 7.246 20.854 -0.2725 2.3541 1.4653 27229TIP3 OH236309 1.417 0.305 0.345 0.0125 0.3470 0.1439 27229TIP3 H136310 1.323 0.288 0.334 -0.0665 -0.2456 1.5087 27229TIP3 H236311 1.430 0.393 0.308 -0.8796 0.0303 -0.9504 27230TIP3 OH236312 10.560 1.266 22.342 -0.2139 0.0341 0.0613 27230TIP3 H136313 10.485 1.218 22.378 0.7602 -1.0881 0.6708 27230TIP3 H236314 10.578 1.333 22.407 0.1827 -0.5993 0.6143 27231TIP3 OH236315 11.358 8.632 2.621 -0.1250 0.0717 0.1478 27231TIP3 H136316 11.326 8.681 2.697 0.9589 -0.0097 0.6777 27231TIP3 H236317 11.323 8.680 2.545 -1.8233 -0.2596 0.6771 27232TIP3 OH236318 9.160 0.910 2.095 0.4188 0.0025 0.1469 27232TIP3 H136319 9.171 0.980 2.031 0.1210 -0.7449 -0.7493 27232TIP3 H236320 9.148 0.955 2.178 0.1445 1.0146 -0.4224 27233TIP3 OH236321 11.393 9.036 21.954 -0.3298 0.1463 -0.4872 27233TIP3 H136322 11.390 9.115 21.900 -1.7619 -1.0922 -2.2992 27233TIP3 H236323 11.367 9.066 22.041 -1.1874 1.6152 -1.2153 27234TIP3 OH236324 3.912 7.299 2.827 -0.1100 0.5218 -0.4442 27234TIP3 H136325 3.951 7.386 2.821 0.4886 0.3488 0.5480 27234TIP3 H236326 3.987 7.240 2.831 -0.2019 0.3195 3.8519 27235TIP3 OH236327 0.918 2.535 0.581 0.4708 0.0638 -0.0055 27235TIP3 H136328 0.825 2.556 0.589 0.2704 -0.7373 -0.2146 27235TIP3 H236329 0.921 2.446 0.547 1.2971 -0.5556 1.5409 27236TIP3 OH236330 11.434 3.644 1.466 -0.4064 -0.0417 0.4784 27236TIP3 H136331 11.383 3.669 1.389 -0.3001 0.1104 0.4563 27236TIP3 H236332 11.386 3.681 1.540 -0.7791 -0.6185 0.5262 27237TIP3 OH236333 1.584 3.648 1.012 0.1215 0.1198 0.0007 27237TIP3 H136334 1.601 3.673 0.921 1.2399 -0.2599 0.0937 27237TIP3 H236335 1.671 3.632 1.049 -0.3757 -4.1215 -0.1279 27238TIP3 OH236336 1.019 7.319 3.049 -0.0467 -0.1278 0.2300 27238TIP3 H136337 1.032 7.409 3.018 -0.7445 0.8741 2.6455 27238TIP3 H236338 1.104 7.293 3.084 -0.1854 0.0867 0.7263 27239TIP3 OH236339 9.949 6.562 21.225 0.3002 0.7059 -0.1469 27239TIP3 H136340 9.879 6.549 21.161 -0.8479 -2.5507 1.5125 27239TIP3 H236341 10.028 6.530 21.182 -0.6721 -2.6817 0.2739 27240TIP3 OH236342 4.953 4.909 18.402 0.2104 -0.1774 0.2399 27240TIP3 H136343 4.962 4.887 18.310 0.4034 2.1854 -0.3874 27240TIP3 H236344 4.859 4.906 18.419 0.0199 0.9057 -0.5070 27241TIP3 OH236345 7.730 9.955 21.013 -0.2594 -0.4815 -0.5599 27241TIP3 H136346 7.721 9.891 21.083 -0.3236 -0.2899 -0.3917 27241TIP3 H236347 7.682 9.917 20.939 1.0893 -1.3988 -0.9936 27242TIP3 OH236348 7.835 8.671 19.416 0.1124 0.0197 -0.2862 27242TIP3 H136349 7.742 8.659 19.435 0.1803 1.2833 0.9561 27242TIP3 H236350 7.859 8.594 19.364 -0.2926 -3.3641 3.9620 27243TIP3 OH236351 5.622 2.170 19.735 -0.3200 -0.0566 -0.2772 27243TIP3 H136352 5.704 2.190 19.690 -0.8442 -0.1511 -1.3285 27243TIP3 H236353 5.600 2.250 19.782 -0.4562 0.5461 -1.3424 27244TIP3 OH236354 8.290 2.306 20.933 0.0025 0.8121 0.5456 27244TIP3 H136355 8.219 2.296 20.869 0.3346 1.5069 0.0526 27244TIP3 H236356 8.340 2.382 20.902 1.5142 -0.2143 0.3543 27245TIP3 OH236357 7.927 9.761 2.719 0.1575 -0.2085 0.1985 27245TIP3 H136358 7.867 9.689 2.703 -0.0313 -0.5687 2.1958 27245TIP3 H236359 7.870 9.837 2.733 0.2465 -0.1689 0.3531 27246TIP3 OH236360 3.730 7.589 20.003 -0.2983 0.5052 -1.0968 27246TIP3 H136361 3.678 7.560 20.078 -1.1946 -1.0050 -2.2434 27246TIP3 H236362 3.805 7.633 20.042 -1.1535 0.4982 0.6628 27247TIP3 OH236363 1.377 2.494 0.081 0.2665 0.2743 -0.3896 27247TIP3 H136364 1.442 2.564 0.094 1.5192 -0.4822 -2.2057 27247TIP3 H236365 1.384 2.440 0.159 1.9989 0.1033 -0.6315 27248TIP3 OH236366 4.692 6.534 2.167 0.0589 0.0894 0.4135 27248TIP3 H136367 4.609 6.496 2.196 0.1860 -0.0374 0.6133 27248TIP3 H236368 4.671 6.626 2.149 -0.0718 0.1154 0.6940 27249TIP3 OH236369 1.013 8.057 3.897 0.8261 -0.3093 -0.4999 27249TIP3 H136370 1.106 8.036 3.896 0.7027 -0.9067 -0.2177 27249TIP3 H236371 0.980 8.017 3.978 0.4756 0.5866 -0.1929 27250TIP3 OH236372 9.453 5.896 20.528 0.2217 -0.2997 0.1004 27250TIP3 H136373 9.389 5.881 20.597 0.1078 0.1571 0.0930 27250TIP3 H236374 9.524 5.834 20.547 -0.2094 -0.7923 0.1143 27251TIP3 OH236375 1.476 9.851 0.797 -0.3426 -0.1046 0.1966 27251TIP3 H136376 1.518 9.896 0.723 0.0838 -1.6172 -0.5221 27251TIP3 H236377 1.448 9.768 0.760 -0.4761 -0.7226 1.6641 27252TIP3 OH236378 1.446 5.668 20.179 -0.1935 -0.0595 -0.3727 27252TIP3 H136379 1.469 5.724 20.105 -0.1319 0.9384 0.3748 27252TIP3 H236380 1.362 5.702 20.210 -0.6225 -0.9913 -0.4809 27253TIP3 OH236381 9.365 3.250 19.763 -0.4619 0.1369 -0.1508 27253TIP3 H136382 9.377 3.226 19.671 -0.1437 0.0563 -0.0907 27253TIP3 H236383 9.282 3.296 19.765 -1.1889 -1.1288 -0.2416 27254TIP3 OH236384 3.108 10.920 19.627 -0.0239 -0.8637 0.0963 27254TIP3 H136385 3.198 10.927 19.661 0.7128 -2.5280 -1.3723 27254TIP3 H236386 3.094 10.826 19.615 -2.8850 -0.9100 2.4762 27255TIP3 OH236387 8.944 3.422 2.394 0.2723 -0.0097 -0.3214 27255TIP3 H136388 8.891 3.462 2.325 0.5161 1.3563 0.2669 27255TIP3 H236389 8.894 3.437 2.474 0.6254 -0.4319 -0.0182 27256TIP3 OH236390 10.380 5.770 2.057 0.0746 -0.0824 0.1452 27256TIP3 H136391 10.351 5.698 2.001 -0.2340 0.9180 -1.0170 27256TIP3 H236392 10.455 5.808 2.011 -0.5066 1.0845 0.1143 27257TIP3 OH236393 11.369 7.564 20.712 -0.6024 -0.2475 0.0519 27257TIP3 H136394 11.348 7.556 20.619 -0.1012 2.4650 -0.3717 27257TIP3 H236395 11.458 7.600 20.713 0.3088 -2.3428 1.6685 27258TIP3 OH236396 2.727 5.260 2.889 0.2469 0.0610 0.2305 27258TIP3 H136397 2.658 5.195 2.901 0.3879 -0.5300 -1.8095 27258TIP3 H236398 2.729 5.277 2.795 0.6448 2.5943 0.6067 27259TIP3 OH236399 0.969 5.658 1.536 -0.0380 -0.5113 -0.0081 27259TIP3 H136400 1.043 5.599 1.549 0.5304 0.6215 2.5709 27259TIP3 H236401 0.911 5.639 1.610 -0.0455 1.8103 0.6356 27260TIP3 OH236402 0.667 11.178 19.906 -0.5880 0.1219 0.4571 27260TIP3 H136403 0.724 11.254 19.921 0.5325 -0.8246 1.2149 27260TIP3 H236404 0.687 11.118 19.979 -1.3112 -0.9700 -0.2113 27261TIP3 OH236405 7.960 7.713 0.817 0.4505 -0.3366 -0.3176 27261TIP3 H136406 7.868 7.712 0.792 0.6945 0.4231 -1.2967 27261TIP3 H236407 7.959 7.731 0.911 -0.3924 -0.2142 -0.3472 27262TIP3 OH236408 7.801 11.376 0.305 -0.4463 0.7854 0.2694 27262TIP3 H136409 7.884 11.422 0.295 -0.4856 1.0720 1.2043 27262TIP3 H236410 7.749 11.431 0.362 -1.0883 0.3484 0.1232 27263TIP3 OH236411 8.030 11.372 18.752 -0.5349 0.8018 -0.0579 27263TIP3 H136412 7.962 11.392 18.816 -0.8106 3.5763 -1.0857 27263TIP3 H236413 7.983 11.364 18.669 0.2399 1.8012 -0.6154 27264TIP3 OH236414 9.368 6.867 2.650 -0.4142 0.0933 0.5482 27264TIP3 H136415 9.405 6.888 2.736 -0.9842 0.2553 0.7564 27264TIP3 H236416 9.409 6.783 2.626 -1.6697 -0.9392 1.8385 27265TIP3 OH236417 2.882 8.489 2.811 0.5422 0.3576 -0.5424 27265TIP3 H136418 2.870 8.579 2.841 0.1237 0.8008 -1.9961 27265TIP3 H236419 2.909 8.497 2.720 -2.0782 -1.0071 -1.5559 27266TIP3 OH236420 5.718 5.046 3.716 0.0692 -0.0310 -0.6448 27266TIP3 H136421 5.698 5.108 3.787 -3.1358 0.2277 -1.6035 27266TIP3 H236422 5.802 5.075 3.681 0.6253 1.2320 1.5438 27267TIP3 OH236423 5.078 7.519 1.444 0.1356 -0.2225 0.1525 27267TIP3 H136424 5.140 7.453 1.414 1.0100 1.2615 -1.5467 27267TIP3 H236425 4.993 7.474 1.445 0.5925 -1.2243 -1.6000 27268TIP3 OH236426 0.590 1.467 19.402 -0.4384 -0.6270 -0.1953 27268TIP3 H136427 0.611 1.427 19.486 -2.2812 -1.5005 -0.1206 27268TIP3 H236428 0.505 1.432 19.379 0.0303 -0.4122 -2.4567 27269TIP3 OH236429 10.152 2.125 1.732 0.4720 -0.8539 0.4898 27269TIP3 H136430 10.178 2.215 1.712 1.6006 -1.3744 -0.5423 27269TIP3 H236431 10.085 2.104 1.666 0.8310 -1.0451 0.1824 27270TIP3 OH236432 0.459 11.354 2.408 0.6320 0.0806 -0.1228 27270TIP3 H136433 0.412 11.437 2.398 -0.5213 -0.2688 1.9502 27270TIP3 H236434 0.390 11.287 2.401 0.6807 -0.4368 3.1132 27271TIP3 OH236435 0.694 9.076 -0.003 -1.0017 -0.0508 -0.2793 27271TIP3 H136436 0.682 9.058 0.090 0.4831 -0.7364 -0.1845 27271TIP3 H236437 0.671 8.994 -0.047 -0.4074 -0.1653 -0.3895 27272TIP3 OH236438 0.309 10.913 1.804 -0.3006 0.3398 0.6287 27272TIP3 H136439 0.225 10.900 1.848 -0.0835 -2.3277 0.3926 27272TIP3 H236440 0.303 10.862 1.723 0.0444 3.5319 -1.6290 27273TIP3 OH236441 3.701 6.118 3.612 -0.1588 0.5095 -0.1460 27273TIP3 H136442 3.787 6.126 3.571 -0.4594 0.3362 -0.8227 27273TIP3 H236443 3.716 6.063 3.689 0.0526 -0.9292 -1.1720 27274TIP3 OH236444 5.164 2.298 2.505 -0.0677 0.2516 0.1599 27274TIP3 H136445 5.150 2.380 2.460 0.5500 -0.2931 -1.0644 27274TIP3 H236446 5.152 2.319 2.598 -3.4454 0.9662 -0.3103 27275TIP3 OH236447 9.542 1.964 19.477 0.2754 -0.4688 0.0422 27275TIP3 H136448 9.509 1.964 19.567 -0.3797 -0.7107 -0.1914 27275TIP3 H236449 9.497 2.038 19.435 2.1867 1.0115 0.4755 27276TIP3 OH236450 10.059 0.540 2.061 0.3527 0.2712 -0.3484 27276TIP3 H136451 9.994 0.487 2.014 0.8353 -1.3522 0.7160 27276TIP3 H236452 10.068 0.497 2.146 0.5292 2.3177 0.7207 27277TIP3 OH236453 11.017 11.567 22.399 0.4516 -0.2847 -0.2496 27277TIP3 H136454 10.985 11.496 22.453 1.3926 -1.8558 -1.6677 27277TIP3 H236455 10.949 11.578 22.332 0.6075 -0.2990 -0.4121 27278TIP3 OH236456 5.423 10.377 21.168 -0.0459 0.4676 -0.3191 27278TIP3 H136457 5.417 10.288 21.205 2.4615 1.1266 2.0906 27278TIP3 H236458 5.480 10.367 21.092 3.4218 0.2941 2.0318 27279TIP3 OH236459 8.642 2.140 2.958 0.5572 -1.0448 -0.2364 27279TIP3 H136460 8.688 2.122 2.876 0.9175 -2.5815 0.2676 27279TIP3 H236461 8.711 2.142 3.024 -0.0395 -4.0454 0.6318 27280TIP3 OH236462 9.376 3.628 21.841 -0.1161 -0.3928 -0.7136 27280TIP3 H136463 9.459 3.675 21.845 -0.5702 0.4194 -0.5939 27280TIP3 H236464 9.386 3.568 21.767 0.6000 -0.3484 -0.6528 27281TIP3 OH236465 2.969 0.163 2.593 0.1861 -0.2294 0.1456 27281TIP3 H136466 2.995 0.226 2.660 1.1672 -1.3975 0.9044 27281TIP3 H236467 2.919 0.215 2.529 -0.6753 0.9368 1.6978 27282TIP3 OH236468 2.020 0.263 2.326 0.3215 0.2328 -0.3846 27282TIP3 H136469 2.023 0.184 2.273 1.5406 -0.4374 0.6055 27282TIP3 H236470 1.945 0.312 2.294 0.8838 -0.2384 -2.5498 27283TIP3 OH236471 1.660 1.569 22.139 -0.2891 -0.6221 0.1143 27283TIP3 H136472 1.729 1.586 22.076 -0.3447 -0.2715 0.1442 27283TIP3 H236473 1.705 1.563 22.223 -0.4492 1.3105 0.3899 27284TIP3 OH236474 0.644 5.012 19.140 -0.4760 -0.7275 -0.0283 27284TIP3 H136475 0.625 4.986 19.230 0.7283 -1.0394 0.1584 27284TIP3 H236476 0.561 5.045 19.106 -0.7660 0.1250 1.4382 27285TIP3 OH236477 4.940 6.701 2.849 -0.3617 0.0517 -0.1170 27285TIP3 H136478 4.888 6.642 2.903 -1.1588 0.2979 -0.6062 27285TIP3 H236479 4.881 6.772 2.826 0.2886 0.5166 -0.4042 27286TIP3 OH236480 0.708 2.621 1.279 0.0765 0.3201 0.1206 27286TIP3 H136481 0.786 2.582 1.318 -0.0718 0.7085 0.8216 27286TIP3 H236482 0.734 2.643 1.189 0.8837 0.7891 0.4671 27287TIP3 OH236483 5.248 1.062 0.925 -0.0207 0.3246 -0.4616 27287TIP3 H136484 5.210 1.005 0.992 1.8947 0.8882 1.2253 27287TIP3 H236485 5.174 1.089 0.871 -1.1793 -2.7756 -0.6397 27288TIP3 OH236486 9.487 7.546 2.163 -0.2011 0.5664 -0.3296 27288TIP3 H136487 9.468 7.506 2.079 -0.4290 0.5121 -0.2542 27288TIP3 H236488 9.582 7.550 2.168 -0.1711 2.2542 -1.3927 27289TIP3 OH236489 2.144 2.671 3.342 0.3380 0.2924 0.4480 27289TIP3 H136490 2.065 2.715 3.312 0.7520 -0.1157 -1.3595 27289TIP3 H236491 2.199 2.741 3.378 1.0893 1.3959 -2.5654 27290TIP3 OH236492 8.814 7.257 3.679 0.6141 0.0698 -0.3497 27290TIP3 H136493 8.750 7.208 3.627 0.8914 1.1716 -1.7779 27290TIP3 H236494 8.894 7.205 3.675 -0.3960 -1.9802 2.4870 27291TIP3 OH236495 8.290 3.079 3.251 -0.3902 -0.6207 -0.6112 27291TIP3 H136496 8.244 3.080 3.167 -0.4315 -2.4738 -0.6466 27291TIP3 H236497 8.383 3.076 3.228 -0.3163 0.8681 -0.5580 27292TIP3 OH236498 3.944 5.524 20.084 0.9625 0.1355 0.3953 27292TIP3 H136499 3.895 5.447 20.115 1.6790 -0.1448 0.8678 27292TIP3 H236500 4.008 5.540 20.153 2.6204 -0.5166 -0.9236 27293TIP3 OH236501 6.194 10.595 0.934 -0.1135 -0.5275 0.0148 27293TIP3 H136502 6.260 10.533 0.965 0.7759 1.5074 2.4799 27293TIP3 H236503 6.231 10.632 0.854 0.6128 -1.1457 0.0552 27294TIP3 OH236504 2.871 4.587 2.044 -0.8638 0.2222 0.5889 27294TIP3 H136505 2.775 4.595 2.042 -0.8229 0.8854 0.9479 27294TIP3 H236506 2.896 4.625 2.128 -0.5678 -3.3465 2.3421 27295TIP3 OH236507 1.839 0.443 2.311 -0.3441 -0.3493 -0.3597 27295TIP3 H136508 1.832 0.492 2.393 -0.2241 -0.7571 -0.0992 27295TIP3 H236509 1.806 0.503 2.244 -0.2794 0.0515 -0.0385 27296TIP3 OH236510 5.977 10.985 2.392 0.0010 -0.2048 0.0172 27296TIP3 H136511 6.072 10.981 2.400 -0.0830 -0.2244 1.0470 27296TIP3 H236512 5.958 10.943 2.308 0.9715 0.6667 -0.6666 27297TIP3 OH236513 11.533 8.707 0.546 -0.0615 0.6003 -0.0724 27297TIP3 H136514 11.534 8.779 0.482 -2.2383 -0.2133 -1.1166 27297TIP3 H236515 11.443 8.706 0.579 0.7942 0.4171 2.3968 27298TIP3 OH236516 8.350 9.045 1.443 -0.0015 -0.2600 -1.0522 27298TIP3 H136517 8.317 8.957 1.428 -0.4646 0.0043 -1.6130 27298TIP3 H236518 8.388 9.072 1.360 2.5097 -0.8962 -0.1950 27299TIP3 OH236519 10.343 5.286 0.975 -0.4712 -0.0917 0.6346 27299TIP3 H136520 10.353 5.381 0.984 -0.8617 0.1692 -1.2621 27299TIP3 H236521 10.394 5.250 1.048 -0.3154 1.5618 1.4004 27300TIP3 OH236522 2.839 0.347 0.587 -0.2028 0.3322 0.9289 27300TIP3 H136523 2.825 0.359 0.681 1.3199 -0.3304 1.2597 27300TIP3 H236524 2.828 0.435 0.550 2.5704 1.3099 2.2000 27301TIP3 OH236525 6.400 9.612 19.259 -0.2006 -0.3238 0.0340 27301TIP3 H136526 6.354 9.626 19.177 1.8366 -0.1177 -1.1588 27301TIP3 H236527 6.437 9.697 19.281 -1.0192 -0.3016 1.3711 27302TIP3 OH236528 10.912 4.066 1.997 0.5338 -0.0888 0.0022 27302TIP3 H136529 10.877 3.997 2.053 1.2832 1.4358 2.5082 27302TIP3 H236530 11.007 4.058 2.004 0.6306 1.0722 0.2140 27303TIP3 OH236531 8.790 10.378 2.438 0.1319 0.1480 0.1280 27303TIP3 H136532 8.810 10.436 2.512 -2.4416 0.9959 0.2861 27303TIP3 H236533 8.864 10.387 2.379 1.2716 1.1138 1.6219 27304TIP3 OH236534 7.572 9.643 22.157 -0.2972 -0.4074 -0.1418 27304TIP3 H136535 7.489 9.603 22.184 -0.1271 -0.3863 0.4385 27304TIP3 H236536 7.611 9.580 22.097 0.3784 -1.5629 1.4285 27305TIP3 OH236537 5.229 5.469 19.467 -0.4318 -0.3702 0.1254 27305TIP3 H136538 5.162 5.443 19.405 2.2900 -1.3353 -2.6774 27305TIP3 H236539 5.259 5.386 19.506 -0.2377 -0.0554 0.6530 27306TIP3 OH236540 4.502 7.052 21.999 -0.2745 0.0471 -0.1377 27306TIP3 H136541 4.519 7.093 21.914 -0.7388 -1.1684 -0.8396 27306TIP3 H236542 4.419 7.006 21.986 -1.5183 1.6472 1.6510 27307TIP3 OH236543 9.017 5.389 4.082 -0.6784 0.2275 0.1245 27307TIP3 H136544 9.082 5.402 4.013 -2.1161 -1.9564 -1.7829 27307TIP3 H236545 8.935 5.422 4.045 -1.6085 -1.5677 0.4839 27308TIP3 OH236546 0.066 8.982 1.033 0.8097 -0.4387 0.2902 27308TIP3 H136547 0.008 9.034 0.978 1.3029 -1.3401 -1.1533 27308TIP3 H236548 0.126 8.940 0.971 1.4969 -1.3686 1.5415 27309TIP3 OH236549 8.643 6.834 19.924 0.3478 -0.3938 0.1679 27309TIP3 H136550 8.553 6.857 19.903 -0.3676 -1.2086 2.1294 27309TIP3 H236551 8.669 6.896 19.991 1.3744 0.0186 -0.5854 27310TIP3 OH236552 3.402 5.283 19.514 -0.1037 -0.1725 0.8633 27310TIP3 H136553 3.351 5.216 19.559 0.8797 -2.5938 -1.3900 27310TIP3 H236554 3.339 5.329 19.459 -0.5089 -0.3998 1.1346 27311TIP3 OH236555 6.972 5.139 3.730 0.2662 0.4198 0.0311 27311TIP3 H136556 6.986 5.229 3.700 -1.2794 0.9207 0.6754 27311TIP3 H236557 6.877 5.126 3.720 0.2895 -0.7113 1.0915 27312TIP3 OH236558 7.699 9.506 20.023 0.2330 -0.2225 0.1419 27312TIP3 H136559 7.758 9.436 20.052 -0.2642 -0.7865 -0.1943 27312TIP3 H236560 7.758 9.576 19.994 0.7772 0.4917 2.6839 27313TIP3 OH236561 0.833 10.660 18.860 -0.3170 -0.2548 -0.0417 27313TIP3 H136562 0.744 10.693 18.876 0.0013 0.3901 0.4151 27313TIP3 H236563 0.821 10.593 18.793 -1.1080 0.0626 -0.2340 27314TIP3 OH236564 1.896 0.675 19.386 -0.5260 0.1482 -0.1736 27314TIP3 H136565 1.958 0.607 19.361 -0.0798 0.3658 0.3266 27314TIP3 H236566 1.825 0.667 19.323 0.0490 -0.0495 -0.8033 27315TIP3 OH236567 5.290 2.612 21.582 0.5222 0.3704 0.2110 27315TIP3 H136568 5.358 2.617 21.649 -1.0478 0.4702 1.8868 27315TIP3 H236569 5.289 2.520 21.556 -0.1773 -0.1325 1.8590 27316TIP3 OH236570 4.257 4.390 3.258 0.4219 0.5469 0.2788 27316TIP3 H136571 4.338 4.390 3.208 -0.0893 -1.3999 -0.6610 27316TIP3 H236572 4.193 4.433 3.200 0.1755 -0.3745 -0.1531 27317TIP3 OH236573 5.317 0.753 21.417 -0.0201 -0.0522 0.4593 27317TIP3 H136574 5.271 0.719 21.493 0.5566 -1.9775 0.0016 27317TIP3 H236575 5.272 0.835 21.396 -1.1320 -0.2441 1.9529 27318TIP3 OH236576 1.028 1.915 20.039 -0.0594 -0.1426 -0.3013 27318TIP3 H136577 1.053 1.999 20.077 -1.5817 0.2920 -0.1824 27318TIP3 H236578 1.015 1.857 20.114 -1.6794 0.3158 -0.1920 27319TIP3 OH236579 11.355 2.131 2.647 -0.6328 0.0850 -0.0215 27319TIP3 H136580 11.384 2.175 2.568 -1.5945 -0.4080 -0.6715 27319TIP3 H236581 11.269 2.095 2.625 -0.9365 -0.0452 1.2506 27320TIP3 OH236582 8.339 4.431 1.751 -0.5880 0.1019 0.0710 27320TIP3 H136583 8.369 4.357 1.803 -0.4932 1.5296 2.1363 27320TIP3 H236584 8.244 4.431 1.760 -0.4499 1.8153 2.4906 27321TIP3 OH236585 4.899 3.499 2.158 -0.2038 -0.5085 -0.0342 27321TIP3 H136586 4.866 3.480 2.246 0.2196 -1.2022 -0.0205 27321TIP3 H236587 4.906 3.595 2.156 -0.6901 -0.4506 0.5088 27322TIP3 OH236588 5.484 11.372 1.569 -0.2063 -0.4519 0.9187 27322TIP3 H136589 5.460 11.454 1.526 3.3734 -1.0098 -2.7505 27322TIP3 H236590 5.542 11.398 1.640 -0.9443 0.2216 1.2907 27323TIP3 OH236591 10.481 8.660 21.215 0.0544 -0.4119 -0.2171 27323TIP3 H136592 10.439 8.695 21.137 0.7423 1.6317 0.2702 27323TIP3 H236593 10.411 8.614 21.261 -0.9839 0.5355 -0.7976 27324TIP3 OH236594 0.616 0.094 19.505 0.6978 -0.1942 0.2740 27324TIP3 H136595 0.670 0.047 19.443 1.0735 1.3553 -0.6386 27324TIP3 H236596 0.527 0.088 19.469 1.1222 2.0160 -1.3706 27325TIP3 OH236597 9.591 2.110 2.364 -0.1433 -0.2752 0.3315 27325TIP3 H136598 9.594 2.062 2.281 -3.4404 -0.1145 0.0069 27325TIP3 H236599 9.559 2.047 2.428 1.2135 -0.0528 1.2907 27326TIP3 OH236600 11.298 3.453 22.227 -0.1458 0.2494 0.0824 27326TIP3 H136601 11.254 3.536 22.208 1.9512 1.6941 1.1519 27326TIP3 H236602 11.267 3.429 22.315 -1.4374 -0.6350 -0.5774 27327TIP3 OH236603 10.613 7.428 0.592 -0.1025 -0.0722 -0.5414 27327TIP3 H136604 10.604 7.462 0.503 0.0392 0.5010 -0.3398 27327TIP3 H236605 10.664 7.494 0.638 -0.9010 0.0478 0.1977 27328TIP3 OH236606 9.687 7.011 21.579 -0.6401 0.2481 0.2193 27328TIP3 H136607 9.640 7.004 21.496 -0.7024 -0.5130 0.3121 27328TIP3 H236608 9.745 6.935 21.580 -0.0135 0.7145 0.4909 27329TIP3 OH236609 6.776 3.036 1.164 0.1992 0.2505 -0.2578 27329TIP3 H136610 6.766 2.941 1.156 -1.8656 0.2915 0.9492 27329TIP3 H236611 6.792 3.050 1.257 -2.1697 1.1846 0.0825 27330TIP3 OH236612 11.240 7.245 0.018 -0.2286 -0.3561 -0.2239 27330TIP3 H136613 11.259 7.154 0.039 -1.9922 -0.3576 1.6838 27330TIP3 H236614 11.151 7.244 -0.017 -0.1934 0.6083 -0.3786 27331TIP3 OH236615 1.985 3.841 19.748 0.3740 -0.3386 -0.7595 27331TIP3 H136616 1.922 3.807 19.683 0.7834 -2.1707 -0.2699 27331TIP3 H236617 1.939 3.832 19.832 0.4137 0.5793 -0.6390 27332TIP3 OH236618 10.506 11.007 20.135 -0.4639 -0.5435 -0.4120 27332TIP3 H136619 10.500 10.994 20.229 -0.1843 1.1409 -0.1273 27332TIP3 H236620 10.574 10.946 20.106 0.7210 0.1410 0.7845 27333TIP3 OH236621 0.533 3.978 22.015 -0.2019 -0.0027 0.2225 27333TIP3 H136622 0.446 3.958 22.051 -0.8667 -2.4029 -2.3634 27333TIP3 H236623 0.593 3.923 22.067 -0.3158 0.9188 1.3655 27334TIP3 OH236624 0.846 4.830 0.482 0.1087 -0.3404 0.0103 27334TIP3 H136625 0.782 4.845 0.412 1.3524 1.0679 -0.8849 27334TIP3 H236626 0.883 4.916 0.500 2.2974 -1.1991 -0.0478 27335TIP3 OH236627 9.798 7.765 22.032 0.2009 -0.5081 0.3270 27335TIP3 H136628 9.884 7.732 22.057 0.3168 -0.9692 -0.6437 27335TIP3 H236629 9.815 7.847 21.986 0.3462 -1.6917 -1.8763 27336TIP3 OH236630 3.449 5.049 3.099 -0.0526 -0.3527 0.2309 27336TIP3 H136631 3.472 5.016 3.186 0.0903 1.6385 0.9876 27336TIP3 H236632 3.533 5.056 3.054 -0.0320 -0.5213 0.2399 27337TIP3 OH236633 8.900 6.414 1.418 -0.3920 0.1623 0.3343 27337TIP3 H136634 8.906 6.361 1.338 0.7248 -0.0775 0.5637 27337TIP3 H236635 8.836 6.482 1.397 -1.1596 -0.7200 -0.2848 27338TIP3 OH236636 8.892 2.022 3.977 -0.1185 0.1546 0.2231 27338TIP3 H136637 8.907 1.964 3.902 -1.3208 1.2203 -0.8934 27338TIP3 H236638 8.797 2.033 3.980 0.0454 1.6478 0.6960 27339TIP3 OH236639 1.590 5.646 22.294 0.6673 -0.1374 0.1031 27339TIP3 H136640 1.513 5.651 22.237 0.7172 0.9289 0.1260 27339TIP3 H236641 1.621 5.555 22.284 -0.2383 -0.4016 -0.3584 27340TIP3 OH236642 10.620 9.156 2.181 -0.1935 -0.3896 0.1564 27340TIP3 H136643 10.713 9.136 2.167 0.6432 2.3373 1.0133 27340TIP3 H236644 10.574 9.102 2.117 2.2452 0.5594 -2.6852 27341TIP3 OH236645 0.436 0.400 19.389 -0.4837 0.0007 -0.0759 27341TIP3 H136646 0.518 0.356 19.370 -0.0615 0.5681 0.3930 27341TIP3 H236647 0.419 0.454 19.311 0.0165 0.5120 0.1640 27342TIP3 OH236648 8.715 8.064 20.516 0.3117 0.1201 0.2505 27342TIP3 H136649 8.709 8.043 20.423 -0.0209 0.5859 0.1626 27342TIP3 H236650 8.777 8.000 20.551 -0.3527 -0.7230 -0.0789 27343TIP3 OH236651 5.846 4.847 2.887 -0.3215 -0.1446 -0.2371 27343TIP3 H136652 5.841 4.764 2.838 1.8025 -0.4218 -0.0790 27343TIP3 H236653 5.833 4.915 2.821 2.1210 -0.5224 -1.2388 27344TIP3 OH236654 8.829 9.634 20.670 -0.1847 0.1470 -0.3754 27344TIP3 H136655 8.765 9.567 20.646 -0.5026 0.5176 -0.5800 27344TIP3 H236656 8.910 9.585 20.686 -1.2382 -0.7071 3.0504 27345TIP3 OH236657 6.455 10.694 19.584 0.0615 -0.0238 -0.3317 27345TIP3 H136658 6.505 10.619 19.616 1.3648 0.5379 -0.9549 27345TIP3 H236659 6.485 10.767 19.638 -1.2137 0.0713 0.2879 27346TIP3 OH236660 3.276 10.561 20.028 0.2242 0.1160 -0.0204 27346TIP3 H136661 3.342 10.548 19.959 1.7248 2.9847 0.7019 27346TIP3 H236662 3.297 10.494 20.094 0.6325 -0.7633 -1.0047 27347TIP3 OH236663 4.697 8.673 0.118 0.0867 1.3766 -0.3236 27347TIP3 H136664 4.696 8.715 0.204 -0.3116 0.2414 0.2513 27347TIP3 H236665 4.765 8.606 0.125 -0.1943 1.0369 -0.7638 27348TIP3 OH236666 9.702 11.547 22.026 -0.0815 -0.7046 -0.2633 27348TIP3 H136667 9.661 11.607 21.964 0.1712 0.3218 0.5271 27348TIP3 H236668 9.795 11.570 22.023 0.0875 -1.3794 -0.2837 27349TIP3 OH236669 0.484 5.813 19.584 -0.5687 -0.1461 -0.0344 27349TIP3 H136670 0.398 5.855 19.582 -1.0138 -1.0402 -1.9874 27349TIP3 H236671 0.521 5.831 19.498 1.2259 0.2178 0.7654 27350TIP3 OH236672 1.959 11.534 22.323 0.1737 0.6371 -0.3664 27350TIP3 H136673 1.904 11.560 22.398 0.2429 -0.7845 0.2254 27350TIP3 H236674 1.906 11.468 22.277 0.7397 0.4100 -0.6996 27351TIP3 OH236675 10.318 2.520 19.511 -0.5513 -0.7854 -0.5107 27351TIP3 H136676 10.252 2.588 19.506 0.3193 0.0207 -2.9046 27351TIP3 H236677 10.396 2.564 19.545 -0.2366 -0.7889 -1.2078 27352TIP3 OH236678 9.394 4.066 21.571 0.0841 0.2018 0.2915 27352TIP3 H136679 9.308 4.028 21.551 -0.1512 0.3915 0.9147 27352TIP3 H236680 9.449 4.043 21.496 -0.1685 -0.9738 0.4554 27353TIP3 OH236681 6.257 4.947 21.678 -0.1619 0.1765 -0.2971 27353TIP3 H136682 6.174 4.902 21.696 0.4149 -0.5312 0.6708 27353TIP3 H236683 6.298 4.957 21.764 0.3225 1.4084 -0.6483 27354TIP3 OH236684 8.000 8.631 2.955 -0.4741 -0.3883 0.2861 27354TIP3 H136685 7.960 8.715 2.934 -0.4145 -0.1091 1.2725 27354TIP3 H236686 7.937 8.589 3.014 -1.0142 -1.5076 -1.0261 27355TIP3 OH236687 0.097 5.749 1.728 -0.4702 -0.3339 0.2386 27355TIP3 H136688 0.108 5.811 1.656 1.8254 -0.2617 0.5594 27355TIP3 H236689 0.152 5.674 1.705 -2.4211 -1.8570 0.3366 27356TIP3 OH236690 0.830 4.777 2.060 0.3524 -0.3692 0.2478 27356TIP3 H136691 0.897 4.806 1.998 -0.4385 1.9121 0.3528 27356TIP3 H236692 0.872 4.707 2.110 1.7606 -0.7469 -1.3697 27357TIP3 OH236693 9.754 2.933 3.274 0.0450 -0.0644 -0.4817 27357TIP3 H136694 9.821 2.968 3.333 -1.1313 1.8667 -0.2149 27357TIP3 H236695 9.796 2.858 3.232 2.1702 0.7176 0.1156 27358TIP3 OH236696 8.527 10.513 19.868 0.6018 0.6614 0.0752 27358TIP3 H136697 8.573 10.440 19.909 1.2067 -0.1185 -1.9132 27358TIP3 H236698 8.580 10.536 19.792 0.7368 3.5862 0.9430 27359TIP3 OH236699 10.632 3.899 22.008 0.4533 -0.1215 0.3680 27359TIP3 H136700 10.562 3.834 22.003 1.4904 -1.2052 -1.2560 27359TIP3 H236701 10.597 3.976 21.964 -0.0623 -0.2937 0.4695 27360TIP3 OH236702 0.823 6.358 20.086 -0.0275 -0.0493 -0.1459 27360TIP3 H136703 0.837 6.440 20.040 0.9182 -0.2505 -0.2338 27360TIP3 H236704 0.910 6.331 20.115 -0.1340 -1.5972 -1.1163 27361TIP3 OH236705 2.333 7.457 21.647 0.5233 0.5851 -0.2282 27361TIP3 H136706 2.427 7.447 21.631 0.9032 0.0652 1.9457 27361TIP3 H236707 2.327 7.471 21.742 -1.6450 -0.3152 -0.1870 27362TIP3 OH236708 5.357 9.969 0.006 -0.4937 -0.3907 -0.4165 27362TIP3 H136709 5.283 10.027 -0.010 0.2803 1.2788 1.5673 27362TIP3 H236710 5.330 9.916 0.081 0.3731 0.4673 0.5481 27363TIP3 OH236711 8.750 0.681 2.625 -0.5137 -0.3900 0.0653 27363TIP3 H136712 8.675 0.667 2.567 -0.3927 -1.3384 0.1214 27363TIP3 H236713 8.813 0.613 2.600 -0.4538 -0.8167 1.2918 27364TIP3 OH236714 6.140 7.671 1.447 -0.3579 0.0931 -0.2399 27364TIP3 H136715 6.074 7.736 1.469 -0.8960 0.0060 -1.4970 27364TIP3 H236716 6.200 7.716 1.388 -0.5107 -0.4210 -0.8010 27365TIP3 OH236717 2.119 9.740 0.074 -0.5326 0.1481 0.2084 27365TIP3 H136718 2.069 9.693 0.140 -1.4225 -1.2159 -1.3682 27365TIP3 H236719 2.054 9.779 0.017 0.2194 1.7616 0.3814 27366TIP3 OH236720 0.998 4.747 2.455 0.4465 0.2547 -0.0510 27366TIP3 H136721 1.045 4.670 2.488 0.2823 -0.2487 -0.9571 27366TIP3 H236722 1.034 4.762 2.368 0.5632 1.2927 0.1711 27367TIP3 OH236723 9.713 8.019 2.008 0.2439 0.2711 -0.2124 27367TIP3 H136724 9.647 7.995 1.944 1.2154 1.0946 -1.5813 27367TIP3 H236725 9.688 8.106 2.039 -1.2345 -0.8360 1.9816 27368TIP3 OH236726 4.577 5.288 2.822 -0.5142 -0.1124 0.5584 27368TIP3 H136727 4.613 5.377 2.819 3.2450 -1.4621 -0.4590 27368TIP3 H236728 4.635 5.237 2.765 -1.3745 -3.5881 2.5004 27369TIP3 OH236729 9.199 11.558 1.019 -0.2216 -0.1556 -0.0096 27369TIP3 H136730 9.173 11.578 1.109 -0.0036 -1.1297 0.2821 27369TIP3 H236731 9.120 11.575 0.967 -0.7144 -0.7023 0.5342 27370TIP3 OH236732 10.690 5.207 22.051 -0.4463 -0.1351 0.3309 27370TIP3 H136733 10.686 5.196 21.956 -0.3490 1.0576 0.1665 27370TIP3 H236734 10.760 5.149 22.080 -0.1530 -0.1475 -0.3915 27371TIP3 OH236735 0.550 4.945 19.393 0.5123 0.6384 -0.3496 27371TIP3 H136736 0.484 4.997 19.439 0.3392 -0.4533 0.6735 27371TIP3 H236737 0.604 4.908 19.462 1.6743 0.8043 -1.1450 27372TIP3 OH236738 1.737 3.002 19.069 -0.4375 0.1531 0.1770 27372TIP3 H136739 1.693 2.922 19.098 -1.7954 0.8733 0.1779 27372TIP3 H236740 1.768 2.981 18.981 -1.3485 -0.1746 -0.0780 27373TIP3 OH236741 3.465 3.374 2.102 0.2922 -0.2291 -0.0975 27373TIP3 H136742 3.462 3.318 2.025 0.4637 -0.1888 -0.1341 27373TIP3 H236743 3.558 3.395 2.113 0.4969 -1.5553 1.0732 27374TIP3 OH236744 4.413 6.359 1.297 -0.2864 0.1355 0.1767 27374TIP3 H136745 4.378 6.310 1.223 1.2140 -0.7455 0.0008 27374TIP3 H236746 4.488 6.407 1.261 -1.3654 2.1751 0.4725 27375TIP3 OH236747 2.599 4.216 1.785 -0.1793 -0.3006 -0.6491 27375TIP3 H136748 2.572 4.127 1.808 0.9014 -0.8296 -1.3367 27375TIP3 H236749 2.612 4.260 1.869 -2.0447 -0.3452 -0.2916 27376TIP3 OH236750 10.668 10.017 21.406 0.0162 -0.3605 0.0677 27376TIP3 H136751 10.724 10.056 21.473 -0.9904 1.4869 -0.0999 27376TIP3 H236752 10.621 9.948 21.452 -1.3280 1.4576 1.6077 27377TIP3 OH236753 10.450 7.012 19.489 -0.1862 0.4230 0.5547 27377TIP3 H136754 10.517 7.015 19.557 0.5248 0.0969 -0.1202 27377TIP3 H236755 10.367 7.013 19.538 0.2680 1.8761 1.3712 27378TIP3 OH236756 0.339 2.836 21.179 0.1330 -0.4189 -0.1314 27378TIP3 H136757 0.391 2.916 21.168 -0.5655 0.0866 0.1403 27378TIP3 H236758 0.380 2.772 21.121 1.0227 -0.0181 0.0500 27379TIP3 OH236759 11.395 4.461 3.632 0.2852 -0.2651 0.0354 27379TIP3 H136760 11.405 4.519 3.708 -0.6521 1.1808 -0.8873 27379TIP3 H236761 11.304 4.431 3.637 -0.2185 0.9671 -1.2523 27380TIP3 OH236762 6.860 8.817 19.870 -0.7207 -0.0738 -0.1678 27380TIP3 H136763 6.822 8.755 19.808 0.6438 0.3178 -1.4806 27380TIP3 H236764 6.900 8.884 19.814 1.6302 -0.3488 1.0749 27381TIP3 OH236765 8.412 10.787 20.797 -0.2523 -0.9025 -0.0171 27381TIP3 H136766 8.383 10.848 20.864 -0.3498 -1.1595 0.1756 27381TIP3 H236767 8.390 10.830 20.714 -0.0333 -0.5369 0.1105 27382TIP3 OH236768 7.336 4.639 22.378 -0.2993 -0.0638 -0.9030 27382TIP3 H136769 7.309 4.725 22.410 0.1391 -0.2276 -0.0531 27382TIP3 H236770 7.395 4.659 22.305 -0.4189 0.3460 -0.8945 27383TIP3 OH236771 11.428 7.695 20.247 0.0615 -0.6298 -0.2396 27383TIP3 H136772 11.476 7.695 20.330 -0.4571 -0.7244 0.0653 27383TIP3 H236773 11.490 7.729 20.183 0.6062 -0.9604 0.1064 27384TIP3 OH236774 0.836 8.425 1.058 0.7268 0.1413 -0.1433 27384TIP3 H136775 0.806 8.484 1.127 0.3255 -0.4168 0.1685 27384TIP3 H236776 0.855 8.343 1.104 1.5411 0.1046 -0.5287 27385TIP3 OH236777 11.217 0.701 21.939 -0.5382 -0.2334 -0.6781 27385TIP3 H136778 11.277 0.768 21.907 -0.3949 0.3632 0.7669 27385TIP3 H236779 11.262 0.618 21.920 -0.2110 0.1138 -1.4655 27386TIP3 OH236780 1.604 10.351 2.452 0.1032 0.3556 0.1227 27386TIP3 H136781 1.631 10.285 2.515 -1.4363 -0.4368 -0.0161 27386TIP3 H236782 1.682 10.364 2.397 0.7073 -0.6657 0.7035 27387TIP3 OH236783 6.386 11.515 21.092 -0.3111 -0.3991 -0.2466 27387TIP3 H136784 6.346 11.460 21.160 0.9464 -0.3347 0.5749 27387TIP3 H236785 6.391 11.458 21.016 0.6471 -1.3306 0.4881 27388TIP3 OH236786 11.157 11.533 3.730 0.1075 -0.5330 -0.6270 27388TIP3 H136787 11.252 11.531 3.718 0.0323 -0.7937 -1.1671 27388TIP3 H236788 11.131 11.441 3.732 0.1318 -0.5696 1.7486 27389TIP3 OH236789 4.595 10.214 19.240 0.1447 0.0084 -1.1488 27389TIP3 H136790 4.596 10.226 19.145 -1.6477 -0.7537 -1.2917 27389TIP3 H236791 4.517 10.162 19.257 1.2226 -1.1185 0.6102 27390TIP3 OH236792 2.682 9.562 22.329 0.6618 0.1888 -0.3488 27390TIP3 H136793 2.594 9.586 22.298 0.9950 0.4786 -1.0935 27390TIP3 H236794 2.740 9.584 22.256 1.2412 -0.9441 -0.2509 27391TIP3 OH236795 1.245 1.199 20.422 0.0094 0.1120 0.1695 27391TIP3 H136796 1.294 1.123 20.389 0.3484 0.5040 -0.2457 27391TIP3 H236797 1.274 1.209 20.512 0.3905 0.0931 0.0507 27392TIP3 OH236798 3.206 10.133 3.961 -0.2359 0.8373 -0.6489 27392TIP3 H136799 3.161 10.200 3.910 -1.3291 -0.1512 -1.0081 27392TIP3 H236800 3.136 10.081 4.001 0.5922 0.1970 0.0121 27393TIP3 OH236801 3.114 9.958 2.449 -0.0858 0.1524 -0.7065 27393TIP3 H136802 3.075 10.016 2.383 -0.2092 1.9651 0.8880 27393TIP3 H236803 3.044 9.943 2.512 -0.1837 -2.1485 -1.2706 27394TIP3 OH236804 9.155 0.752 2.821 0.3752 0.0442 -0.2367 27394TIP3 H136805 9.169 0.658 2.815 1.7763 0.3133 -1.9051 27394TIP3 H236806 9.239 0.787 2.852 0.0771 0.8095 -0.2695 27395TIP3 OH236807 7.706 1.902 2.068 0.5829 -0.2541 -0.3681 27395TIP3 H136808 7.730 1.814 2.041 -0.1673 -0.5794 0.0150 27395TIP3 H236809 7.788 1.952 2.062 0.6979 -0.5891 -2.0889 27396TIP3 OH236810 8.482 11.344 3.027 -0.0277 0.8747 -0.5851 27396TIP3 H136811 8.567 11.308 3.054 -0.6185 -0.6743 -0.6726 27396TIP3 H236812 8.420 11.273 3.043 -1.1931 1.7003 -1.2773 27397TIP3 OH236813 7.879 7.863 21.686 0.1068 0.4407 -0.2006 27397TIP3 H136814 7.806 7.886 21.628 -0.2673 -1.1928 -0.4109 27397TIP3 H236815 7.955 7.905 21.646 -0.2420 -0.1863 -1.5839 27398TIP3 OH236816 10.114 2.534 1.179 0.3986 -0.3540 -0.2439 27398TIP3 H136817 10.059 2.525 1.101 0.1183 1.0396 -0.2235 27398TIP3 H236818 10.073 2.604 1.230 1.0610 -0.6706 0.7542 27399TIP3 OH236819 10.365 7.310 3.841 -0.1763 0.2325 -0.1787 27399TIP3 H136820 10.416 7.228 3.837 1.0229 0.9689 -0.7265 27399TIP3 H236821 10.411 7.363 3.906 -1.5415 0.1080 0.9229 27400TIP3 OH236822 1.385 10.582 19.627 0.1314 0.2873 -0.4732 27400TIP3 H136823 1.394 10.488 19.643 3.2318 0.6984 1.0185 27400TIP3 H236824 1.313 10.589 19.565 -0.8092 -2.9870 0.0402 27401TIP3 OH236825 8.540 2.085 19.322 -0.0159 0.2647 0.0403 27401TIP3 H136826 8.521 2.131 19.240 0.8355 0.9321 0.2014 27401TIP3 H236827 8.563 1.997 19.295 -1.7721 -0.1424 -0.2678 27402TIP3 OH236828 4.915 1.746 18.624 0.0109 0.4808 -0.0216 27402TIP3 H136829 4.991 1.793 18.660 -0.1181 0.3842 0.3780 27402TIP3 H236830 4.861 1.815 18.585 1.6360 0.3230 -2.8831 27403TIP3 OH236831 1.269 11.303 3.017 -0.3715 -0.6285 -0.3528 27403TIP3 H136832 1.291 11.279 3.107 -0.8267 -0.9707 -0.3335 27403TIP3 H236833 1.183 11.343 3.023 -0.4595 -0.7690 -0.6574 27404TIP3 OH236834 10.959 1.742 19.472 0.5472 0.1076 0.6187 27404TIP3 H136835 10.929 1.656 19.441 -1.4785 0.7291 0.6666 27404TIP3 H236836 10.949 1.737 19.567 -1.3089 0.9137 0.5221 27405TIP3 OH236837 5.334 11.186 2.101 0.3177 0.6778 -0.0025 27405TIP3 H136838 5.280 11.257 2.067 1.0419 0.5731 -1.4258 27405TIP3 H236839 5.423 11.209 2.075 0.6286 -0.4959 -0.0451 27406TIP3 OH236840 7.363 1.414 1.507 0.1802 0.4911 -0.1302 27406TIP3 H136841 7.395 1.385 1.593 -0.5842 0.6956 0.2330 27406TIP3 H236842 7.396 1.349 1.446 0.1771 -0.0242 0.4089 27407TIP3 OH236843 10.193 3.579 0.391 -0.4682 0.1465 0.7466 27407TIP3 H136844 10.221 3.622 0.472 -1.5780 -0.0468 1.2496 27407TIP3 H236845 10.271 3.533 0.360 0.4301 1.5687 0.8028 27408TIP3 OH236846 7.158 1.818 0.031 0.8987 0.1673 0.2997 27408TIP3 H136847 7.086 1.859 0.078 0.0628 1.0826 -1.6554 27408TIP3 H236848 7.124 1.732 0.005 -0.6604 1.5757 -2.9261 27409TIP3 OH236849 4.125 7.290 22.420 -0.0300 -0.0230 0.0234 27409TIP3 H136850 4.205 7.334 22.447 0.1081 0.9572 -1.8075 27409TIP3 H236851 4.145 7.256 22.332 -1.9167 1.2361 -0.9776 27410TIP3 OH236852 8.815 4.176 2.146 -0.0808 0.2512 -0.4178 27410TIP3 H136853 8.744 4.237 2.127 0.6704 1.1446 -0.4725 27410TIP3 H236854 8.892 4.215 2.104 0.7386 0.0502 0.8137 27411TIP3 OH236855 11.475 0.706 0.132 -0.5324 0.1752 -0.0953 27411TIP3 H136856 11.539 0.635 0.134 -0.9392 -0.1934 -0.0302 27411TIP3 H236857 11.391 0.662 0.123 -0.9826 0.5320 1.8757 27412TIP3 OH236858 8.872 4.814 21.967 -0.1876 0.5962 -0.4101 27412TIP3 H136859 8.795 4.756 21.963 -0.3551 0.7160 0.7704 27412TIP3 H236860 8.842 4.891 22.015 0.2813 1.3010 -1.2147 27413TIP3 OH236861 5.833 3.534 3.129 0.0988 -0.3414 -0.3573 27413TIP3 H136862 5.818 3.479 3.206 0.3025 0.2840 0.1416 27413TIP3 H236863 5.749 3.537 3.084 -0.6258 1.0556 1.0209 27414TIP3 OH236864 10.374 3.175 1.852 0.3560 -0.1509 0.1029 27414TIP3 H136865 10.374 3.270 1.836 0.9083 -0.0562 0.6144 27414TIP3 H236866 10.466 3.152 1.861 0.2423 -0.8025 -0.3504 27415TIP3 OH236867 7.177 5.628 0.427 -0.6986 0.4410 -0.2477 27415TIP3 H136868 7.148 5.583 0.507 0.2487 -0.2386 -0.2745 27415TIP3 H236869 7.103 5.618 0.367 -1.0362 0.1050 0.2083 27416TIP3 OH236870 4.565 4.966 3.858 0.3377 0.7389 0.1686 27416TIP3 H136871 4.597 5.023 3.928 -1.7016 0.5909 1.2853 27416TIP3 H236872 4.480 4.936 3.888 -0.0026 -0.4386 -1.7913 27417TIP3 OH236873 10.197 10.466 2.540 -0.6949 0.4382 -0.5783 27417TIP3 H136874 10.124 10.525 2.520 -0.1026 1.5070 0.3154 27417TIP3 H236875 10.159 10.399 2.596 -1.4279 -0.1914 -1.7923 27418TIP3 OH236876 3.839 3.152 3.251 -0.5883 -0.9307 -0.0470 27418TIP3 H136877 3.751 3.136 3.286 -0.5126 -1.0774 0.0749 27418TIP3 H236878 3.888 3.073 3.272 0.2813 0.1030 2.1019 27419TIP3 OH236879 10.696 5.708 22.376 -0.5359 0.2626 0.1722 27419TIP3 H136880 10.702 5.783 22.316 0.5567 -0.1670 -0.2772 27419TIP3 H236881 10.605 5.681 22.371 -0.9526 1.5557 0.3336 27420TIP3 OH236882 10.980 4.005 0.823 0.4126 -0.3351 0.5806 27420TIP3 H136883 10.947 4.074 0.764 -0.5827 -1.7606 -0.6091 27420TIP3 H236884 11.019 4.053 0.896 1.2935 1.5230 -1.0077 27421TIP3 OH236885 7.619 7.891 0.192 -0.4936 0.1092 0.2326 27421TIP3 H136886 7.660 7.890 0.279 -3.0647 -1.5709 1.5867 27421TIP3 H236887 7.539 7.942 0.204 -2.2641 -2.3390 -0.3010 27422TIP3 OH236888 6.105 7.949 1.922 0.3995 0.0416 0.0496 27422TIP3 H136889 6.054 8.028 1.903 -1.9720 -1.6840 -1.3362 27422TIP3 H236890 6.077 7.923 2.010 0.8454 0.4738 0.3247 27423TIP3 OH236891 7.020 5.633 0.847 0.2664 0.1607 0.2862 27423TIP3 H136892 7.054 5.555 0.892 -1.9109 0.1884 2.1391 27423TIP3 H236893 7.088 5.699 0.859 1.2871 -0.8603 0.3731 27424TIP3 OH236894 3.484 8.582 1.817 0.0116 -0.0291 0.1842 27424TIP3 H136895 3.527 8.569 1.902 0.1950 0.2888 0.1407 27424TIP3 H236896 3.452 8.495 1.793 -0.1476 -0.0980 0.6355 27425TIP3 OH236897 9.951 1.936 1.211 -0.5983 0.1768 0.0329 27425TIP3 H136898 9.996 2.013 1.175 -2.0820 0.4178 -1.4146 27425TIP3 H236899 9.978 1.934 1.303 1.4136 0.9665 -0.4915 27426TIP3 OH236900 8.683 8.071 0.067 0.2185 0.6530 -0.2602 27426TIP3 H136901 8.665 8.005 0.134 1.9559 1.4005 1.0217 27426TIP3 H236902 8.775 8.058 0.044 0.5245 2.3950 -0.1905 27427TIP3 OH236903 7.457 1.842 21.748 0.8395 -0.2078 -0.2205 27427TIP3 H136904 7.387 1.905 21.730 0.7527 -0.4977 -0.9348 27427TIP3 H236905 7.531 1.896 21.775 0.4033 0.1141 0.3792 27428TIP3 OH236906 6.626 0.377 1.203 0.0776 -0.0592 -0.3165 27428TIP3 H136907 6.683 0.309 1.238 0.0237 -0.7134 -1.4284 27428TIP3 H236908 6.639 0.372 1.108 -0.6561 0.8390 -0.4780 27429TIP3 OH236909 6.838 4.997 1.886 -0.1228 0.4440 0.0692 27429TIP3 H136910 6.888 4.919 1.861 1.1550 0.6743 1.7726 27429TIP3 H236911 6.879 5.069 1.837 -0.7244 0.2201 -0.8012 27430TIP3 OH236912 1.310 5.357 3.355 0.3522 -0.6888 -0.4023 27430TIP3 H136913 1.253 5.432 3.336 0.5432 -0.3476 0.3127 27430TIP3 H236914 1.252 5.291 3.392 0.0611 -1.1757 -1.6860 27431TIP3 OH236915 2.488 1.543 2.377 -0.1996 -0.1216 1.2796 27431TIP3 H136916 2.398 1.558 2.349 -0.1326 -1.3183 0.3320 27431TIP3 H236917 2.492 1.578 2.466 -0.8565 2.3457 0.4079 27432TIP3 OH236918 0.194 6.790 0.707 0.1852 0.4115 -0.0469 27432TIP3 H136919 0.201 6.694 0.706 1.0688 0.4597 0.3856 27432TIP3 H236920 0.252 6.817 0.778 0.9645 1.3393 -0.9989 27433TIP3 OH236921 2.266 2.025 3.440 0.3118 -0.2649 -0.0837 27433TIP3 H136922 2.174 2.051 3.432 0.3323 -0.1275 0.1094 27433TIP3 H236923 2.315 2.098 3.402 0.3477 -0.2667 -0.0409 27434TIP3 OH236924 10.535 5.137 22.359 -0.1277 0.2055 -0.2516 27434TIP3 H136925 10.539 5.232 22.349 -1.0912 0.4105 1.0820 27434TIP3 H236926 10.560 5.103 22.273 -0.8386 1.6758 -1.0802 27435TIP3 OH236927 0.723 2.827 0.272 -0.3065 -0.2530 -0.4033 27435TIP3 H136928 0.725 2.902 0.212 0.6514 -1.2441 -1.6728 27435TIP3 H236929 0.804 2.779 0.253 -0.8311 -1.5421 0.4764 27436TIP3 OH236930 6.189 11.419 1.597 -0.7607 0.2800 -0.1263 27436TIP3 H136931 6.178 11.489 1.533 -0.7536 1.4404 1.0967 27436TIP3 H236932 6.280 11.390 1.586 -0.8983 0.1229 -0.9440 27437TIP3 OH236933 1.530 7.665 2.535 -0.0355 0.1781 -0.3408 27437TIP3 H136934 1.600 7.668 2.600 2.1096 -1.5445 -2.3635 27437TIP3 H236935 1.452 7.638 2.583 0.4666 2.6655 2.1031 27438TIP3 OH236936 0.277 4.563 22.541 -0.2200 -0.5889 0.3593 27438TIP3 H136937 0.370 4.541 22.529 0.4432 1.4030 1.4714 27438TIP3 H236938 0.251 4.603 22.458 0.1968 -0.2718 0.3782 27439TIP3 OH236939 8.063 5.768 2.478 -0.3412 -0.1848 0.7550 27439TIP3 H136940 8.158 5.769 2.480 -0.3459 1.3888 1.8499 27439TIP3 H236941 8.040 5.683 2.441 1.4825 -0.4817 0.2524 27440TIP3 OH236942 0.357 0.284 2.733 0.5502 0.0778 -0.2157 27440TIP3 H136943 0.295 0.262 2.802 0.3404 -2.1830 -1.0322 27440TIP3 H236944 0.412 0.353 2.770 1.6893 -2.3192 2.9533 27441TIP3 OH236945 10.630 5.892 22.198 0.9173 -0.4007 0.1469 27441TIP3 H136946 10.552 5.839 22.216 0.9893 -0.4520 0.3068 27441TIP3 H236947 10.597 5.982 22.197 0.9346 -0.3846 0.6798 27442TIP3 OH236948 0.323 8.850 0.266 0.2133 -0.0996 0.2800 27442TIP3 H136949 0.265 8.782 0.232 0.4720 -0.8011 1.2139 27442TIP3 H236950 0.295 8.929 0.221 0.8746 -1.0583 -1.9886 27443TIP3 OH236951 1.134 0.114 22.310 0.4159 -0.2633 -0.6387 27443TIP3 H136952 1.090 0.199 22.316 1.0278 0.0511 -0.5986 27443TIP3 H236953 1.223 0.130 22.341 -0.2119 -1.4864 2.0816 27444TIP3 OH236954 8.270 11.381 0.241 0.2641 -0.0030 0.0712 27444TIP3 H136955 8.331 11.363 0.169 1.0460 0.1588 0.6741 27444TIP3 H236956 8.312 11.342 0.318 0.3832 1.4835 0.7976 27445TIP3 OH236957 5.795 5.358 3.698 -0.0140 -0.4246 0.2597 27445TIP3 H136958 5.871 5.412 3.715 2.0992 -2.6194 -1.5294 27445TIP3 H236959 5.770 5.378 3.608 -0.7489 -0.6877 0.3949 27446TIP3 OH236960 9.772 8.512 2.364 -0.2474 -0.6683 0.0622 27446TIP3 H136961 9.825 8.450 2.415 1.3180 1.6784 1.4598 27446TIP3 H236962 9.717 8.556 2.429 1.5413 2.1466 -0.1556 27447TIP3 OH236963 5.092 8.856 3.010 0.3805 0.5273 0.4718 27447TIP3 H136964 5.071 8.895 2.925 -0.8901 0.7299 0.8615 27447TIP3 H236965 5.114 8.765 2.989 1.6344 0.9566 -0.2340 27448TIP3 OH236966 10.700 5.915 1.316 0.3634 0.5872 -0.1774 27448TIP3 H136967 10.755 5.924 1.394 0.4092 1.3223 -0.2882 27448TIP3 H236968 10.677 6.005 1.292 0.4819 0.3790 -1.1049 27449TIP3 OH236969 5.511 5.189 2.781 0.1562 0.1712 -0.0757 27449TIP3 H136970 5.592 5.228 2.814 0.9683 -0.7490 -0.9297 27449TIP3 H236971 5.442 5.231 2.833 1.2330 0.2287 1.3912 27450TIP3 OH236972 6.275 3.759 1.575 -0.2369 -0.0763 -0.4144 27450TIP3 H136973 6.196 3.813 1.582 0.4293 0.8484 0.0341 27450TIP3 H236974 6.245 3.671 1.601 -0.6962 0.6579 1.7605 27451TIP3 OH236975 10.190 2.270 18.668 -0.0102 -0.3953 -0.7258 27451TIP3 H136976 10.144 2.198 18.626 -0.2310 -0.1787 -0.8578 27451TIP3 H236977 10.241 2.229 18.738 -1.5667 -0.4668 0.4109 27452TIP3 OH236978 8.007 11.295 21.437 -0.3205 -0.1278 -0.8079 27452TIP3 H136979 7.952 11.231 21.392 0.2239 -1.3287 0.1794 27452TIP3 H236980 8.066 11.243 21.491 -1.0363 1.2003 1.4416 27453TIP3 OH236981 4.235 4.476 19.963 0.2448 -0.1624 0.0990 27453TIP3 H136982 4.158 4.429 19.995 -0.1006 0.4787 0.2486 27453TIP3 H236983 4.210 4.569 19.970 2.5108 0.3715 4.2797 27454TIP3 OH236984 10.461 7.384 22.329 0.3565 -0.3610 -0.3048 27454TIP3 H136985 10.469 7.462 22.384 -2.2674 -1.0954 1.2618 27454TIP3 H236986 10.423 7.317 22.386 -1.4916 -1.5017 -2.6836 27455TIP3 OH236987 5.829 6.900 1.000 0.2250 0.5382 0.0323 27455TIP3 H136988 5.751 6.862 1.042 -0.3304 0.2984 -1.1814 27455TIP3 H236989 5.889 6.826 0.991 -0.8973 -0.1872 -2.4258 27456TIP3 OH236990 5.216 3.619 0.389 -0.1771 0.0712 -0.2062 27456TIP3 H136991 5.249 3.699 0.429 -1.6204 -0.6020 2.5863 27456TIP3 H236992 5.290 3.559 0.392 0.1955 0.5346 0.0173 27457TIP3 OH236993 3.669 8.259 19.019 -0.1999 0.2275 -0.3579 27457TIP3 H136994 3.681 8.192 19.087 1.8999 0.7953 -0.0844 27457TIP3 H236995 3.729 8.233 18.949 0.4331 1.6130 -0.3725 27458TIP3 OH236996 11.346 0.758 0.864 0.0674 0.5833 0.3261 27458TIP3 H136997 11.305 0.816 0.927 0.8697 1.5553 -0.0136 27458TIP3 H236998 11.280 0.745 0.796 -0.0508 1.2800 0.3022 27459TIP3 OH236999 9.655 10.714 0.300 -0.1718 -0.3950 -0.0313 27459TIP3 H137000 9.688 10.701 0.389 -1.8134 -0.4192 0.6161 27459TIP3 H237001 9.638 10.625 0.268 -2.0127 -0.3418 0.6490 27460TIP3 OH237002 7.031 6.841 21.419 0.0865 0.7931 -0.0960 27460TIP3 H137003 7.013 6.935 21.417 -1.1057 0.6508 1.8523 27460TIP3 H237004 6.959 6.804 21.470 1.8680 -0.8396 1.3627 27461TIP3 OH237005 8.674 10.549 19.601 0.0219 -0.0657 -0.3742 27461TIP3 H137006 8.669 10.641 19.575 -0.0138 -0.1550 -0.6868 27461TIP3 H237007 8.734 10.548 19.675 -1.0657 0.4065 0.5356 27462TIP3 OH237008 3.720 9.901 3.280 0.3121 -0.5410 0.0868 27462TIP3 H137009 3.708 9.965 3.210 0.9054 0.2619 0.6882 27462TIP3 H237010 3.813 9.879 3.276 0.2104 -0.9972 0.1948 27463TIP3 OH237011 1.563 5.363 2.850 -0.7422 -0.2720 0.0503 27463TIP3 H137012 1.577 5.363 2.755 -3.5630 -1.4889 -0.4745 27463TIP3 H237013 1.523 5.447 2.868 1.5411 0.7837 0.5776 27464TIP3 OH237014 5.742 3.161 21.930 -0.0419 -0.0161 0.1647 27464TIP3 H137015 5.703 3.189 21.848 -3.0144 -2.9206 0.3929 27464TIP3 H237016 5.675 3.179 21.996 0.8739 -0.9051 1.3860 27465TIP3 OH237017 3.627 7.328 3.557 0.4522 0.3190 0.6717 27465TIP3 H137018 3.543 7.326 3.511 1.6551 -0.1731 -1.6371 27465TIP3 H237019 3.663 7.415 3.538 0.9066 0.1624 0.8008 27466TIP3 OH237020 10.873 2.219 22.132 -0.6367 0.2392 -0.0622 27466TIP3 H137021 10.890 2.230 22.225 0.5556 -1.7336 0.0109 27466TIP3 H237022 10.931 2.282 22.089 -1.5604 1.5133 0.5044 27467TIP3 OH237023 10.553 5.249 19.768 -0.0306 -0.1083 -0.5002 27467TIP3 H137024 10.572 5.279 19.857 -0.2261 0.3673 -0.6151 27467TIP3 H237025 10.632 5.204 19.741 -0.0701 -0.5080 0.0192 27468TIP3 OH237026 10.939 3.850 0.255 -0.1077 -0.2458 -0.2674 27468TIP3 H137027 10.853 3.814 0.235 0.2872 0.0938 -2.9213 27468TIP3 H237028 10.931 3.884 0.344 -2.7840 -0.0267 -0.5316 27469TIP3 OH237029 0.837 1.795 2.565 -0.0816 -0.4249 -0.3894 27469TIP3 H137030 0.897 1.840 2.506 -0.5944 -1.3895 -1.6844 27469TIP3 H237031 0.757 1.783 2.514 -0.8984 -0.3889 0.8435 27470TIP3 OH237032 7.577 2.839 2.985 -0.0532 0.7750 0.1002 27470TIP3 H137033 7.574 2.864 2.893 -0.5952 -1.9002 -0.6706 27470TIP3 H237034 7.536 2.753 2.988 0.8902 0.3419 2.7022 27471TIP3 OH237035 6.169 2.818 21.945 -0.3679 0.1394 0.0742 27471TIP3 H137036 6.253 2.799 21.988 1.3749 -0.2976 -3.1811 27471TIP3 H237037 6.184 2.903 21.901 -1.3009 -0.3353 -1.2165 27472TIP3 OH237038 2.421 1.745 21.442 -0.2866 0.0847 -0.2487 27472TIP3 H137039 2.483 1.817 21.449 0.8125 -0.9481 1.2090 27472TIP3 H237040 2.428 1.698 21.525 0.2638 -2.6294 -1.6796 27473TIP3 OH237041 7.828 0.660 1.751 0.8303 0.5178 0.1610 27473TIP3 H137042 7.840 0.594 1.683 2.2330 1.7826 -0.8725 27473TIP3 H237043 7.740 0.696 1.735 0.5548 -0.2279 -0.0289 27474TIP3 OH237044 3.391 3.932 2.710 0.3416 -0.5044 0.1664 27474TIP3 H137045 3.412 3.886 2.629 -2.0833 0.6740 -1.2312 27474TIP3 H237046 3.358 3.864 2.769 -1.8195 -0.8853 -1.3638 27475TIP3 OH237047 7.657 6.777 3.440 0.3584 0.2388 0.6361 27475TIP3 H137048 7.745 6.771 3.477 0.2001 -0.8975 0.8658 27475TIP3 H237049 7.631 6.686 3.424 -0.6414 0.5745 0.2469 27476TIP3 OH237050 0.750 11.006 20.096 0.2711 -0.3714 0.1480 27476TIP3 H137051 0.810 10.938 20.126 -1.4863 -1.2689 1.7816 27476TIP3 H237052 0.672 10.959 20.067 -0.9028 0.8810 1.1213 27477TIP3 OH237053 5.889 4.535 20.327 -0.0438 0.0708 0.0827 27477TIP3 H137054 5.955 4.545 20.259 -1.1423 -1.3747 -1.2470 27477TIP3 H237055 5.940 4.526 20.408 1.3978 -0.8929 -0.8843 27478TIP3 OH237056 1.467 4.032 3.822 -0.2142 0.2029 -0.0698 27478TIP3 H137057 1.463 4.036 3.726 1.7706 -0.2270 -0.1985 27478TIP3 H237058 1.474 4.123 3.849 1.3479 0.2274 -0.4800 27479TIP3 OH237059 5.368 4.910 20.648 0.0994 -0.2418 -0.5249 27479TIP3 H137060 5.391 4.818 20.659 1.8011 0.1647 -0.3594 27479TIP3 H237061 5.317 4.913 20.567 -0.8024 -1.4342 -0.0293 27480TIP3 OH237062 1.633 10.313 1.325 0.1001 -0.0002 0.2186 27480TIP3 H137063 1.546 10.279 1.308 -0.5879 0.4894 2.3640 27480TIP3 H237064 1.670 10.255 1.392 2.6532 -1.9174 -2.5660 27481TIP3 OH237065 10.383 6.387 19.609 -0.2919 -0.1047 0.0373 27481TIP3 H137066 10.328 6.447 19.660 -0.4857 -0.6101 0.4245 27481TIP3 H237067 10.464 6.379 19.659 0.2977 0.9049 -0.6993 27482TIP3 OH237068 7.914 3.343 22.420 -0.1270 -0.0190 -0.1753 27482TIP3 H137069 7.854 3.350 22.495 -0.6031 -0.7264 -0.4845 27482TIP3 H237070 7.998 3.375 22.454 -0.0997 -1.1889 0.9418 27483TIP3 OH237071 2.918 1.218 3.719 0.1539 0.1338 0.1887 27483TIP3 H137072 2.840 1.204 3.665 -0.5806 -2.7097 1.7661 27483TIP3 H237073 2.888 1.273 3.792 -0.4362 -0.9233 0.7709 27484TIP3 OH237074 2.980 4.018 19.261 0.3892 -0.0215 0.3647 27484TIP3 H137075 2.902 4.073 19.262 1.2531 1.2358 1.3100 27484TIP3 H237076 2.962 3.950 19.327 -0.3137 -0.3707 -0.1707 27485TIP3 OH237077 1.808 2.264 1.431 -0.2892 0.5984 -0.4009 27485TIP3 H137078 1.885 2.227 1.474 -0.3036 0.9210 -0.1007 27485TIP3 H237079 1.739 2.200 1.447 0.1492 -0.2050 -1.5378 27486TIP3 OH237080 11.262 3.692 20.403 -0.2613 -0.4479 -0.5413 27486TIP3 H137081 11.300 3.763 20.351 -1.2395 0.3489 -0.1969 27486TIP3 H237082 11.212 3.736 20.471 -0.7202 -1.4735 -0.1929 27487TIP3 OH237083 9.167 4.917 22.214 -0.0569 0.0672 0.1229 27487TIP3 H137084 9.117 4.835 22.208 -0.7882 0.4153 1.1459 27487TIP3 H237085 9.253 4.895 22.178 -1.4118 -0.0711 -3.3794 27488TIP3 OH237086 2.064 8.519 1.056 -0.6387 -0.1958 -0.1132 27488TIP3 H137087 1.991 8.578 1.079 0.0025 -0.0132 1.6075 27488TIP3 H237088 2.140 8.577 1.050 -0.0258 -0.8001 1.4468 27489TIP3 OH237089 7.228 4.923 3.088 0.4232 0.2254 -0.0309 27489TIP3 H137090 7.315 4.882 3.090 -0.3034 -1.4602 -0.7338 27489TIP3 H237091 7.192 4.897 3.003 -0.7236 1.0014 0.1973 27490TIP3 OH237092 10.855 5.083 20.057 0.0383 0.3940 -0.9061 27490TIP3 H137093 10.932 5.130 20.089 1.5904 -2.6115 0.0783 27490TIP3 H237094 10.787 5.104 20.121 1.1571 0.0334 0.4553 27491TIP3 OH237095 11.386 3.526 19.099 -0.3254 -0.0342 0.1277 27491TIP3 H137096 11.371 3.613 19.062 0.8117 0.2958 0.4145 27491TIP3 H237097 11.399 3.470 19.023 0.6403 0.3802 -0.0193 27492TIP3 OH237098 5.725 7.411 21.500 0.4639 -0.3298 -0.5709 27492TIP3 H137099 5.779 7.401 21.579 -0.2069 -1.1427 -0.2055 27492TIP3 H237100 5.694 7.501 21.504 -1.9358 -1.1354 1.6722 27493TIP3 OH237101 8.604 7.928 4.075 -0.1705 0.0958 -0.3555 27493TIP3 H137102 8.673 7.886 4.127 -0.5124 1.6756 1.4653 27493TIP3 H237103 8.637 8.016 4.057 -0.6230 0.0056 -1.7581 27494TIP3 OH237104 2.677 3.316 3.288 0.4245 -0.4872 -0.2518 27494TIP3 H137105 2.619 3.240 3.294 -0.9800 0.3736 -1.9047 27494TIP3 H237106 2.622 3.390 3.315 1.6986 0.0078 1.1118 27495TIP3 OH237107 3.716 7.512 21.709 -0.2330 -0.4385 -0.1367 27495TIP3 H137108 3.637 7.565 21.717 -0.8587 -1.3070 -0.3170 27495TIP3 H237109 3.768 7.555 21.641 -0.7159 -0.0538 -0.2656 27496TIP3 OH237110 2.475 9.477 21.088 0.2336 -0.0559 -0.4089 27496TIP3 H137111 2.491 9.491 20.995 -2.6526 1.1751 -0.8071 27496TIP3 H237112 2.447 9.386 21.094 1.0166 -0.3225 -0.6157 27497TIP3 OH237113 11.324 6.898 2.707 -0.5592 -0.3411 0.3962 27497TIP3 H137114 11.241 6.872 2.667 0.0074 -0.8482 -0.4834 27497TIP3 H237115 11.300 6.925 2.795 -1.8075 0.5073 -0.1572 27498TIP3 OH237116 3.479 2.374 2.307 0.1579 0.2809 -0.3312 27498TIP3 H137117 3.476 2.411 2.219 0.2865 0.8181 -0.1139 27498TIP3 H237118 3.564 2.329 2.311 0.3300 0.5983 -0.3517 27499TIP3 OH237119 8.552 0.365 19.187 0.2259 -0.3341 0.0437 27499TIP3 H137120 8.497 0.349 19.263 1.1946 -0.1267 0.7999 27499TIP3 H237121 8.611 0.289 19.183 0.8815 0.1628 0.1362 27500TIP3 OH237122 6.628 3.027 21.764 0.0624 0.2601 0.4469 27500TIP3 H137123 6.656 3.111 21.802 -0.4978 2.4895 -3.5212 27500TIP3 H237124 6.704 2.997 21.714 -0.3267 -0.7070 0.4107 27501TIP3 OH237125 1.247 0.074 18.645 0.1099 -0.2349 -0.1451 27501TIP3 H137126 1.329 0.025 18.636 0.3457 0.3702 -1.5594 27501TIP3 H237127 1.179 0.008 18.640 0.4875 -0.6918 0.5726 27502TIP3 OH237128 1.105 7.155 21.457 -0.0158 -0.1372 -0.0485 27502TIP3 H137129 1.183 7.198 21.421 1.2800 -1.6843 0.8194 27502TIP3 H237130 1.130 7.064 21.467 -1.1651 -0.2429 2.4603 27503TIP3 OH237131 11.301 8.435 2.064 0.3357 0.1762 0.1419 27503TIP3 H137132 11.295 8.378 1.988 -0.0378 -1.7035 1.5090 27503TIP3 H237133 11.354 8.509 2.035 0.7513 -0.8116 -1.7291 27504TIP3 OH237134 2.598 1.819 19.379 0.2822 -0.1611 0.0708 27504TIP3 H137135 2.537 1.870 19.431 -1.7902 -0.4377 -1.9544 27504TIP3 H237136 2.556 1.808 19.294 3.2718 -0.1729 -1.5660 27505TIP3 OH237137 7.138 8.542 3.850 0.2644 -0.4855 -0.0039 27505TIP3 H137138 7.188 8.462 3.835 0.9073 -0.3920 1.5169 27505TIP3 H237139 7.047 8.516 3.837 0.5631 -1.0887 -1.0007 27506TIP3 OH237140 0.810 6.601 19.956 -0.2118 -0.5038 0.0102 27506TIP3 H137141 0.735 6.605 19.897 -1.2006 2.5563 1.2320 27506TIP3 H237142 0.884 6.627 19.903 -0.7666 0.4379 -0.3236 27507TIP3 OH237143 0.080 6.172 0.819 0.0823 0.0195 -0.2234 27507TIP3 H137144 0.117 6.092 0.782 -1.3913 -0.0228 -1.6870 27507TIP3 H237145 0.037 6.144 0.900 -0.9377 -0.7930 -1.0283 27508TIP3 OH237146 6.634 0.309 1.997 -0.1095 0.1387 0.4343 27508TIP3 H137147 6.599 0.270 2.076 2.4794 -0.9649 1.1274 27508TIP3 H237148 6.724 0.276 1.991 0.1244 1.0058 -2.4064 27509TIP3 OH237149 5.847 2.629 0.859 0.0520 -0.0273 -0.1768 27509TIP3 H137150 5.901 2.659 0.932 -1.0213 0.1229 0.5689 27509TIP3 H237151 5.897 2.653 0.781 1.8824 -1.4375 0.4963 27510TIP3 OH237152 5.411 3.687 3.418 0.0180 -0.6816 0.1157 27510TIP3 H137153 5.416 3.735 3.500 0.6058 0.5552 -0.6000 27510TIP3 H237154 5.502 3.672 3.393 -0.1557 -1.3119 -0.1518 27511TIP3 OH237155 5.580 1.137 20.838 -0.2317 0.2480 0.0814 27511TIP3 H137156 5.672 1.162 20.827 -0.0581 -0.2279 0.4578 27511TIP3 H237157 5.582 1.061 20.896 -0.8664 0.2571 0.1211 27512TIP3 OH237158 0.712 9.063 19.831 -0.3107 -0.2555 0.0125 27512TIP3 H137159 0.769 9.137 19.849 -0.9831 0.3467 -0.2697 27512TIP3 H237160 0.768 8.998 19.788 0.7052 -0.6506 1.8337 27513TIP3 OH237161 10.569 7.170 22.134 -0.4294 0.1060 -0.2507 27513TIP3 H137162 10.521 7.247 22.163 -1.9181 -1.0534 0.4882 27513TIP3 H237163 10.654 7.204 22.105 -0.2524 1.7777 2.0170 27514TIP3 OH237164 1.687 3.544 0.079 0.2124 -0.5770 -0.1058 27514TIP3 H137165 1.774 3.581 0.065 -0.6363 1.5834 -0.0395 27514TIP3 H237166 1.655 3.587 0.159 -1.3692 -0.3999 -0.7879 27515TIP3 OH237167 0.451 2.776 19.893 0.4312 0.1117 -0.3956 27515TIP3 H137168 0.468 2.682 19.898 0.7164 0.1947 0.3561 27515TIP3 H237169 0.537 2.816 19.904 0.3045 0.4576 -0.6835 27516TIP3 OH237170 4.610 1.494 2.588 -0.0954 0.1489 0.5761 27516TIP3 H137171 4.619 1.399 2.580 -2.3509 -0.5029 3.9628 27516TIP3 H237172 4.661 1.517 2.665 -2.1686 1.1077 1.7327 27517TIP3 OH237173 2.742 9.981 2.107 -0.6267 0.5057 0.2380 27517TIP3 H137174 2.666 9.997 2.163 -0.9370 2.6780 -0.6949 27517TIP3 H237175 2.704 9.968 2.019 0.0289 4.4266 -0.8210 27518TIP3 OH237176 7.755 10.960 0.635 -0.1939 0.2510 0.0158 27518TIP3 H137177 7.824 10.954 0.701 -0.4305 0.1804 0.2569 27518TIP3 H237178 7.709 11.041 0.657 0.2424 0.6643 -0.5652 27519TIP3 OH237179 9.954 8.002 0.548 -0.1090 -0.0045 0.2681 27519TIP3 H137180 9.886 8.037 0.491 -0.2815 0.3415 0.6761 27519TIP3 H237181 9.998 7.935 0.496 -0.3330 0.2318 -0.2258 27520TIP3 OH237182 11.548 4.764 22.127 0.6669 0.6146 0.0011 27520TIP3 H137183 11.500 4.702 22.072 -0.5391 2.0953 -0.6929 27520TIP3 H237184 11.634 4.725 22.138 0.4253 -0.4621 -1.6371 27521TIP3 OH237185 1.680 5.087 3.234 -0.6792 -0.5569 -0.5248 27521TIP3 H137186 1.612 5.087 3.302 -0.8904 1.5400 -0.6755 27521TIP3 H237187 1.716 5.175 3.236 -0.5341 -0.4983 -2.9927 27522TIP3 OH237188 7.359 10.567 3.657 0.0338 -0.3494 -0.4464 27522TIP3 H137189 7.309 10.643 3.627 1.8510 0.8705 -0.4815 27522TIP3 H237190 7.443 10.574 3.612 0.6625 -1.7519 0.4479 27523TIP3 OH237191 2.101 1.959 2.004 0.3926 0.0979 -0.0159 27523TIP3 H137192 2.066 1.913 2.081 -2.4669 -0.2372 -1.3689 27523TIP3 H237193 2.064 2.047 2.010 1.7253 0.6714 -0.0392 27524TIP3 OH237194 4.742 1.818 20.229 0.3521 -0.6773 -0.2027 27524TIP3 H137195 4.804 1.883 20.264 -0.0561 -0.2759 -0.2080 27524TIP3 H237196 4.668 1.871 20.199 0.4248 -1.0659 -1.0985 27525TIP3 OH237197 5.268 5.276 20.283 0.5651 -0.1401 -0.5990 27525TIP3 H137198 5.301 5.212 20.220 1.2879 -0.2656 -0.0996 27525TIP3 H237199 5.178 5.248 20.301 -0.0579 0.5577 -2.4402 27526TIP3 OH237200 3.170 0.646 2.348 0.0356 0.6059 0.0705 27526TIP3 H137201 3.210 0.648 2.435 1.8653 0.4296 -0.7175 27526TIP3 H237202 3.173 0.737 2.318 0.8992 0.4267 -0.4237 27527TIP3 OH237203 1.635 10.585 3.570 0.3430 0.2214 0.0703 27527TIP3 H137204 1.575 10.628 3.631 -0.9330 -0.8598 -0.3823 27527TIP3 H237205 1.656 10.501 3.611 3.8170 1.6271 1.5466 27528TIP3 OH237206 7.386 1.318 3.159 0.0130 0.1797 -0.0247 27528TIP3 H137207 7.405 1.371 3.236 1.1165 -0.0768 -0.1053 27528TIP3 H237208 7.364 1.231 3.194 1.9666 -0.3601 -0.0161 27529TIP3 OH237209 4.457 4.461 22.262 0.2361 -0.0463 0.0608 27529TIP3 H137210 4.488 4.529 22.322 -0.8958 1.3333 -0.8358 27529TIP3 H237211 4.533 4.404 22.249 2.0635 2.4158 -1.0344 27530TIP3 OH237212 7.901 5.331 2.965 0.0760 0.2344 -0.1372 27530TIP3 H137213 7.938 5.419 2.964 -0.2287 0.3643 -0.7023 27530TIP3 H237214 7.923 5.295 2.878 0.8971 -0.5484 0.3756 27531TIP3 OH237215 1.085 10.074 18.250 -0.0481 0.2448 1.0464 27531TIP3 H137216 1.140 10.138 18.204 0.3112 -0.1344 0.9420 27531TIP3 H237217 1.002 10.074 18.201 -0.3929 1.3101 1.6011 27532TIP3 OH237218 9.348 0.232 3.584 0.2167 0.5130 0.0203 27532TIP3 H137219 9.365 0.285 3.662 -0.9151 -0.1091 0.7169 27532TIP3 H237220 9.383 0.146 3.605 -0.1383 0.3281 -0.1252 27533TIP3 OH237221 8.183 9.122 22.495 0.0299 -0.1320 -0.9402 27533TIP3 H137222 8.279 9.122 22.500 0.0489 -0.7646 -1.2498 27533TIP3 H237223 8.159 9.030 22.496 -0.5923 0.0302 -0.6655 27534TIP3 OH237224 11.229 5.247 3.243 0.0779 -0.2160 0.3054 27534TIP3 H137225 11.149 5.248 3.191 0.0151 -1.6147 0.3131 27534TIP3 H237226 11.207 5.293 3.324 -0.5150 -0.0196 0.0359 27535TIP3 OH237227 2.719 6.288 4.308 0.2649 -0.4502 0.2950 27535TIP3 H137228 2.733 6.257 4.219 0.6689 0.1283 0.1501 27535TIP3 H237229 2.773 6.230 4.362 0.1285 -0.7136 0.1505 27536TIP3 OH237230 6.011 5.911 4.777 0.1379 -0.3114 -0.2041 27536TIP3 H137231 6.037 5.957 4.697 1.0802 0.1353 0.3377 27536TIP3 H237232 5.999 5.821 4.749 -1.0117 0.0976 -1.1415 27537TIP3 OH237233 5.538 5.462 4.074 -0.1424 -0.3158 -0.2883 27537TIP3 H137234 5.490 5.542 4.097 -0.8103 -0.0336 -2.3939 27537TIP3 H237235 5.532 5.407 4.152 1.4033 2.0977 1.7239 27538TIP3 OH237236 6.380 2.297 0.670 0.1116 0.4151 0.0053 27538TIP3 H137237 6.303 2.255 0.708 2.1749 -2.2247 1.6021 27538TIP3 H237238 6.420 2.345 0.743 0.7544 0.5492 -0.4197 27539TIP3 OH237239 10.741 6.993 0.932 -0.3335 0.1038 -0.1739 27539TIP3 H137240 10.722 6.924 0.868 0.3935 0.6018 -0.9575 27539TIP3 H237241 10.837 7.003 0.928 -0.2687 0.0959 1.0580 27540TIP3 OH237242 8.607 8.146 2.431 -0.2902 -0.4555 -0.3447 27540TIP3 H137243 8.671 8.217 2.444 -0.4284 -0.6532 1.7041 27540TIP3 H237244 8.582 8.154 2.339 1.9144 0.2701 -0.9512 27541TIP3 OH237245 10.005 11.407 20.345 -0.0868 -0.3864 -0.1353 27541TIP3 H137246 10.088 11.450 20.326 -0.3702 0.3727 0.2935 27541TIP3 H237247 9.999 11.407 20.441 -1.1140 0.6738 -0.1625 27542TIP3 OH237248 5.162 0.129 20.988 0.6394 0.0334 0.2322 27542TIP3 H137249 5.241 0.168 20.952 0.5451 0.0214 0.0096 27542TIP3 H237250 5.115 0.095 20.912 0.8457 -0.7496 0.4422 27543TIP3 OH237251 7.860 4.868 19.829 -0.2634 -0.3855 -0.9264 27543TIP3 H137252 7.945 4.840 19.863 -0.7550 -0.2753 0.4394 27543TIP3 H237253 7.841 4.949 19.876 -1.5804 -0.9271 -0.4877 27544TIP3 OH237254 7.062 11.438 2.924 0.5066 0.1104 -0.7737 27544TIP3 H137255 7.108 11.359 2.895 -1.2744 -1.0085 -0.7184 27544TIP3 H237256 7.043 11.422 3.016 1.0578 1.0941 -0.4779 27545TIP3 OH237257 10.752 1.889 1.541 -0.0864 -0.1545 -0.4795 27545TIP3 H137258 10.837 1.934 1.534 0.2130 -0.7692 -0.8739 27545TIP3 H237259 10.729 1.895 1.633 -0.7548 2.0840 -0.7406 27546TIP3 OH237260 11.439 9.589 1.398 0.1306 -0.5486 0.1248 27546TIP3 H137261 11.433 9.507 1.447 -0.9207 -0.8096 -0.4270 27546TIP3 H237262 11.380 9.577 1.324 -0.8445 1.1080 0.6036 27547TIP3 OH237263 8.529 4.534 1.543 0.0018 -0.0325 -0.3678 27547TIP3 H137264 8.585 4.484 1.602 1.1628 3.9189 2.2817 27547TIP3 H237265 8.442 4.528 1.581 0.7544 2.5366 2.0937 27548TIP3 OH237266 10.785 6.055 1.766 0.2614 0.6304 0.1611 27548TIP3 H137267 10.842 6.027 1.837 0.3694 1.1892 0.3045 27548TIP3 H237268 10.761 5.975 1.720 -0.7042 0.1330 1.4904 27549TIP3 OH237269 11.394 0.608 1.991 0.0269 -0.3357 -0.5099 27549TIP3 H137270 11.354 0.545 1.932 0.0745 -0.5340 -0.3307 27549TIP3 H237271 11.487 0.609 1.966 -0.0977 0.1966 -0.9914 27550TIP3 OH237272 1.569 3.071 19.290 -0.4663 -0.6258 -0.2920 27550TIP3 H137273 1.643 3.104 19.240 -1.1064 -1.6154 -2.0179 27550TIP3 H237274 1.513 3.147 19.305 0.2708 -0.1141 -0.1138 27551TIP3 OH237275 9.813 8.001 20.188 -0.5636 -0.0602 0.1088 27551TIP3 H137276 9.846 8.091 20.184 -2.0170 0.7673 3.3299 27551TIP3 H237277 9.720 8.008 20.166 -0.5233 -0.9396 -0.4018 27552TIP3 OH237278 9.186 2.026 2.072 0.4033 -0.1157 0.2375 27552TIP3 H137279 9.232 2.069 2.000 0.9956 0.0535 0.7114 27552TIP3 H237280 9.095 2.052 2.061 0.7089 1.0408 0.3602 27553TIP3 OH237281 6.583 10.686 19.256 0.4002 0.3450 0.3710 27553TIP3 H137282 6.614 10.769 19.219 2.6630 0.0253 1.3943 27553TIP3 H237283 6.625 10.681 19.342 0.0552 -1.7151 0.4673 27554TIP3 OH237284 7.895 1.868 3.765 -0.0500 0.1999 0.2484 27554TIP3 H137285 7.823 1.840 3.709 1.7883 -2.2636 -1.0776 27554TIP3 H237286 7.921 1.953 3.730 -2.3394 1.2461 0.8968 27555TIP3 OH237287 3.383 10.652 0.123 0.2192 -0.1429 -0.1480 27555TIP3 H137288 3.345 10.713 0.060 -0.3490 -0.6278 -0.2903 27555TIP3 H237289 3.465 10.623 0.082 0.6567 0.7520 0.0676 27556TIP3 OH237290 0.174 5.913 20.996 -0.1944 -0.4648 0.1124 27556TIP3 H137291 0.106 5.878 21.054 1.1549 -0.4718 1.7549 27556TIP3 H237292 0.240 5.949 21.055 1.7833 -1.4604 -1.3702 27557TIP3 OH237293 8.771 1.689 21.575 -0.2838 0.3950 -0.7893 27557TIP3 H137294 8.749 1.600 21.602 -0.2981 0.7421 0.3932 27557TIP3 H237295 8.686 1.733 21.567 -0.2288 0.5923 -0.3122 27558TIP3 OH237296 4.226 8.363 0.828 -0.1831 0.4834 0.3528 27558TIP3 H137297 4.164 8.403 0.766 -1.7511 0.5511 1.8954 27558TIP3 H237298 4.312 8.383 0.792 -1.0287 0.8044 -1.6188 27559TIP3 OH237299 9.900 5.089 22.203 -0.5000 -0.5454 0.0519 27559TIP3 H137300 9.817 5.091 22.251 -0.3349 -0.9397 0.3672 27559TIP3 H237301 9.880 5.043 22.121 -0.3869 -1.5455 0.5613 27560TIP3 OH237302 4.801 7.424 1.396 -0.4022 0.4226 -0.1967 27560TIP3 H137303 4.741 7.458 1.329 -1.2857 -0.8155 -0.0558 27560TIP3 H237304 4.746 7.413 1.474 -0.0379 -0.9060 -0.1170 27561TIP3 OH237305 4.120 7.042 1.469 0.4334 0.0400 0.0457 27561TIP3 H137306 4.065 6.975 1.427 0.3008 -0.9816 1.7548 27561TIP3 H237307 4.206 7.000 1.477 0.4526 0.2126 0.7891 27562TIP3 OH237308 4.076 0.770 2.156 -0.6229 0.1146 -0.2757 27562TIP3 H137309 4.035 0.691 2.191 -1.1870 -0.3436 -1.8774 27562TIP3 H237310 4.019 0.841 2.184 -2.1200 -0.4335 -1.7676 27563TIP3 OH237311 4.245 4.531 3.607 0.1798 0.1298 0.2567 27563TIP3 H137312 4.340 4.520 3.595 -0.1855 -1.9575 -1.5755 27563TIP3 H237313 4.209 4.520 3.519 -1.8617 -0.3046 1.0861 27564TIP3 OH237314 1.931 6.791 0.043 0.6728 0.0757 -0.0673 27564TIP3 H137315 1.996 6.759 0.104 0.9584 -0.2262 -0.5271 27564TIP3 H237316 1.972 6.783 -0.043 -0.1299 -0.5305 -0.4011 27565TIP3 OH237317 2.443 11.291 20.901 -0.0093 -0.4306 0.4472 27565TIP3 H137318 2.525 11.302 20.949 0.0743 0.0897 0.1881 27565TIP3 H237319 2.407 11.379 20.893 -0.3923 -0.6041 0.1981 27566TIP3 OH237320 2.666 1.126 20.776 -0.1918 -0.3361 0.0969 27566TIP3 H137321 2.614 1.162 20.848 -0.8254 1.0387 -1.0029 27566TIP3 H237322 2.731 1.193 20.757 -0.0582 -0.6666 -0.6529 27567TIP3 OH237323 8.595 5.022 1.318 -0.0964 0.3191 0.4849 27567TIP3 H137324 8.621 5.114 1.315 0.2451 0.2226 -1.9217 27567TIP3 H237325 8.678 4.974 1.319 -0.1168 0.0722 -2.0264 27568TIP3 OH237326 6.940 3.428 21.505 -0.6281 0.2996 -0.0410 27568TIP3 H137327 6.884 3.497 21.540 0.7471 2.2181 -1.3986 27568TIP3 H237328 7.020 3.474 21.478 1.4019 -2.2078 1.2629 27569TIP3 OH237329 6.744 6.279 0.596 -0.0146 0.7213 -0.0678 27569TIP3 H137330 6.807 6.228 0.647 -2.1205 -0.3460 1.6096 27569TIP3 H237331 6.773 6.370 0.606 2.9144 0.1265 -1.8338 27570TIP3 OH237332 1.059 1.587 3.890 0.1072 -0.2440 -0.3894 27570TIP3 H137333 1.074 1.681 3.889 0.9372 -0.3595 0.0281 27570TIP3 H237334 1.128 1.552 3.946 -1.4798 -0.8860 1.2737 27571TIP3 OH237335 1.431 1.288 2.241 0.4225 -0.7111 0.1952 27571TIP3 H137336 1.385 1.211 2.209 -2.1866 -0.3678 2.7402 27571TIP3 H237337 1.483 1.256 2.315 -1.5660 0.0599 1.9978 27572TIP3 OH237338 4.573 4.392 1.158 0.1176 0.1879 0.0576 27572TIP3 H137339 4.577 4.428 1.247 -1.6555 -0.3134 0.3874 27572TIP3 H237340 4.638 4.322 1.157 -0.6253 -0.5548 1.3523 27573TIP3 OH237341 8.387 6.237 21.610 -0.5069 0.6630 0.3166 27573TIP3 H137342 8.476 6.202 21.612 -0.3247 1.1344 0.3645 27573TIP3 H237343 8.337 6.172 21.560 0.1520 1.0606 -0.8887 27574TIP3 OH237344 1.176 10.832 20.645 0.4992 -0.3338 0.3951 27574TIP3 H137345 1.242 10.772 20.608 -0.2338 -1.6917 1.2391 27574TIP3 H237346 1.174 10.905 20.583 0.6398 -1.6776 -1.2785 27575TIP3 OH237347 4.221 6.427 0.462 0.0598 0.2992 0.1711 27575TIP3 H137348 4.164 6.457 0.532 0.4021 -0.4376 0.7904 27575TIP3 H237349 4.163 6.410 0.388 -0.2077 1.8680 -0.0175 27576TIP3 OH237350 4.310 7.956 20.160 -0.0805 0.7681 -0.5875 27576TIP3 H137351 4.218 7.945 20.180 -0.2335 3.0389 0.3184 27576TIP3 H237352 4.310 8.003 20.076 0.2666 0.2995 -0.8503 27577TIP3 OH237353 3.456 6.216 20.886 0.1816 0.2734 0.6088 27577TIP3 H137354 3.374 6.252 20.853 0.1734 -0.6622 -0.4663 27577TIP3 H237355 3.522 6.243 20.822 0.1143 -1.8397 -0.4590 27578TIP3 OH237356 5.981 10.640 2.598 0.4266 -0.2780 0.2779 27578TIP3 H137357 6.070 10.674 2.609 -0.6957 2.7548 0.9049 27578TIP3 H237358 5.938 10.658 2.682 -0.4954 -2.8361 0.4364 27579TIP3 OH237359 1.772 7.040 2.203 0.0853 -0.1772 0.2845 27579TIP3 H137360 1.772 7.036 2.108 -2.2050 -1.3638 0.2509 27579TIP3 H237361 1.854 7.084 2.226 0.3930 0.7088 -2.2300 27580TIP3 OH237362 6.845 6.956 1.731 -0.0077 0.0038 0.1995 27580TIP3 H137363 6.847 6.968 1.637 -1.0406 -1.0851 0.0210 27580TIP3 H237364 6.757 6.924 1.750 0.2505 -0.0045 1.5009 27581TIP3 OH237365 9.427 5.272 20.722 -0.0168 0.1291 0.2427 27581TIP3 H137366 9.469 5.250 20.639 -0.6717 0.2106 -0.1202 27581TIP3 H237367 9.366 5.200 20.738 -0.9599 0.8184 -0.1081 27582TIP3 OH237368 6.453 8.923 3.200 0.5422 0.1341 -0.0381 27582TIP3 H137369 6.458 8.828 3.192 0.2409 -0.2743 3.1886 27582TIP3 H237370 6.544 8.952 3.203 0.7734 -0.5684 2.4321 27583TIP3 OH237371 10.739 9.805 21.955 -0.0060 -0.1118 -0.3473 27583TIP3 H137372 10.651 9.821 21.990 0.5285 0.9480 0.5707 27583TIP3 H237373 10.774 9.734 22.010 -0.0303 -0.0549 -0.2587 27584TIP3 OH237374 6.332 4.122 20.058 0.2570 -0.1909 -0.7397 27584TIP3 H137375 6.305 4.033 20.040 0.3605 -0.2461 -0.6250 27584TIP3 H237376 6.254 4.175 20.041 -0.2292 -0.4502 0.5901 27585TIP3 OH237377 10.477 9.593 3.224 -0.0516 0.2398 -0.2203 27585TIP3 H137378 10.514 9.675 3.256 -2.0211 0.0830 2.7636 27585TIP3 H237379 10.500 9.529 3.290 -0.7449 -1.0976 -1.2256 27586TIP3 OH237380 6.787 0.078 20.334 -0.1023 0.2961 -0.3043 27586TIP3 H137381 6.776 0.073 20.239 -0.5431 1.5285 -0.3292 27586TIP3 H237382 6.860 0.138 20.347 -1.5905 2.1118 0.1592 27587TIP3 OH237383 2.547 8.376 1.300 -0.5126 -0.2621 0.1723 27587TIP3 H137384 2.631 8.367 1.344 0.2235 -1.4882 -1.3733 27587TIP3 H237385 2.569 8.419 1.217 -1.6466 0.7332 0.3570 27588TIP3 OH237386 0.767 7.796 0.671 -0.3796 0.2815 -0.4564 27588TIP3 H137387 0.819 7.815 0.593 -1.2422 -1.7483 -1.6058 27588TIP3 H237388 0.824 7.820 0.744 1.9393 -1.1883 -1.6499 27589TIP3 OH237389 7.486 8.707 2.944 -0.3734 -0.1710 -0.4268 27589TIP3 H137390 7.544 8.726 2.870 -0.1845 -0.8544 -0.4555 27589TIP3 H237391 7.430 8.784 2.949 0.6612 0.6021 -0.2725 27590TIP3 OH237392 9.406 7.476 21.081 0.0307 0.1313 -0.6206 27590TIP3 H137393 9.457 7.555 21.060 1.1008 -0.1676 0.6604 27590TIP3 H237394 9.315 7.506 21.082 0.4485 1.4973 0.2934 27591TIP3 OH237395 5.783 4.532 1.006 -0.0895 0.0202 -0.7023 27591TIP3 H137396 5.871 4.494 1.003 0.3994 1.0911 -0.4384 27591TIP3 H237397 5.726 4.459 1.031 1.0286 -0.1940 1.4091 27592TIP3 OH237398 10.667 9.660 1.240 0.3571 0.3135 0.1556 27592TIP3 H137399 10.573 9.658 1.218 0.0737 0.6575 1.2702 27592TIP3 H237400 10.704 9.722 1.177 0.0810 -0.7562 -1.1185 27593TIP3 OH237401 9.152 5.864 2.652 0.2028 -0.2530 -0.2457 27593TIP3 H137402 9.133 5.814 2.732 -0.2493 1.2527 0.6268 27593TIP3 H237403 9.247 5.859 2.643 0.1271 -1.6296 -0.4365 27594TIP3 OH237404 11.415 1.193 0.668 0.0383 -0.0128 0.2044 27594TIP3 H137405 11.369 1.156 0.592 0.2422 -0.6428 0.3817 27594TIP3 H237406 11.447 1.117 0.716 1.3558 0.4134 0.0352 27595TIP3 OH237407 4.071 9.684 0.767 0.0719 -0.3857 -0.0550 27595TIP3 H137408 4.000 9.748 0.779 -0.1248 -0.5638 -0.2650 27595TIP3 H237409 4.147 9.737 0.744 0.3095 -0.0769 1.3622 27596TIP3 OH237410 7.096 1.206 3.637 0.0041 0.7253 -0.3170 27596TIP3 H137411 7.162 1.137 3.641 0.3893 1.1213 0.5563 27596TIP3 H237412 7.131 1.276 3.693 -2.7377 -0.4487 3.2826 27597TIP3 OH237413 1.359 -0.025 3.305 -0.0639 -0.4379 0.0988 27597TIP3 H137414 1.332 -0.015 3.397 0.5495 0.4834 0.1981 27597TIP3 H237415 1.426 0.043 3.293 -0.3844 -0.3245 -1.1289 27598TIP3 OH237416 8.134 5.400 3.553 0.6329 -0.4662 0.4601 27598TIP3 H137417 8.121 5.382 3.646 -0.4563 0.4977 0.5240 27598TIP3 H237418 8.098 5.488 3.540 -0.3039 -1.0213 -1.0894 27599TIP3 OH237419 10.895 8.033 1.213 -0.4356 -0.4268 -0.3469 27599TIP3 H137420 10.844 7.957 1.186 -0.1268 -0.3600 -1.1317 27599TIP3 H237421 10.865 8.104 1.157 -1.0464 0.1600 0.6809 27600TIP3 OH237422 4.492 3.164 1.872 0.6264 0.1007 -0.2139 27600TIP3 H137423 4.567 3.114 1.905 0.0712 -1.0908 -0.6826 27600TIP3 H237424 4.415 3.115 1.902 -0.0165 1.7185 0.9039 27601TIP3 OH237425 8.203 5.326 0.062 -0.3474 0.4298 -0.1989 27601TIP3 H137426 8.122 5.375 0.070 -0.9324 -0.7249 2.0090 27601TIP3 H237427 8.193 5.274 -0.017 -0.3877 2.5751 -1.6721 27602TIP3 OH237428 9.471 11.478 2.813 0.3302 -0.2394 -0.5460 27602TIP3 H137429 9.402 11.541 2.793 -0.3604 -1.4152 -2.0966 27602TIP3 H237430 9.551 11.520 2.784 -0.2197 -0.3625 -2.3561 27603TIP3 OH237431 9.413 7.638 2.416 -0.0657 -0.6281 0.0777 27603TIP3 H137432 9.440 7.612 2.328 0.1763 0.7705 -0.2820 27603TIP3 H237433 9.378 7.727 2.406 2.3685 0.6394 1.7418 27604TIP3 OH237434 10.026 1.153 20.186 -0.1429 0.1372 -0.5424 27604TIP3 H137435 10.084 1.077 20.186 -1.9119 -1.2821 -1.6972 27604TIP3 H237436 9.950 1.126 20.238 -1.2642 0.7083 -1.8169 27605TIP3 OH237437 4.615 4.900 20.880 -0.5091 -0.3483 0.1824 27605TIP3 H137438 4.701 4.881 20.917 0.2077 0.6485 -0.8688 27605TIP3 H237439 4.599 4.992 20.901 -0.3364 0.0822 -1.3804 27606TIP3 OH237440 6.221 8.948 20.027 0.3592 -0.4001 -0.6682 27606TIP3 H137441 6.197 8.948 20.119 0.4337 0.7207 -0.6447 27606TIP3 H237442 6.313 8.976 20.026 -0.1637 1.4344 -1.1952 27607TIP3 OH237443 5.355 2.040 0.503 -0.2428 -0.1013 0.5577 27607TIP3 H137444 5.406 1.972 0.547 0.1439 0.4373 0.9565 27607TIP3 H237445 5.408 2.119 0.512 -0.5163 0.1743 -0.2237 27608TIP3 OH237446 0.452 2.985 2.666 -0.0642 0.5999 -0.4150 27608TIP3 H137447 0.413 2.897 2.672 -0.7744 0.9962 1.9965 27608TIP3 H237448 0.501 2.984 2.584 1.2360 -2.6051 0.2217 27609TIP3 OH237449 7.070 3.055 19.968 -0.4820 0.2156 -0.0719 27609TIP3 H137450 6.986 3.057 20.015 -1.6314 -0.5076 -1.9423 27609TIP3 H237451 7.045 3.032 19.878 1.7813 -0.3789 -0.5966 27610TIP3 OH237452 0.191 0.883 4.145 0.0630 -0.5609 0.2373 27610TIP3 H137453 0.111 0.896 4.094 0.2707 -0.3357 -0.0368 27610TIP3 H237454 0.260 0.922 4.091 0.0718 1.0955 1.3965 27611TIP3 OH237455 11.264 5.606 20.504 0.1140 0.3303 0.4514 27611TIP3 H137456 11.207 5.678 20.528 0.9591 0.7410 1.2922 27611TIP3 H237457 11.208 5.546 20.454 -0.2335 2.2967 -1.7158 27612TIP3 OH237458 5.331 8.206 21.087 0.4887 -0.2074 0.6125 27612TIP3 H137459 5.352 8.298 21.105 0.2355 -0.1306 0.5136 27612TIP3 H237460 5.236 8.205 21.077 0.4041 -0.6224 1.4010 27613TIP3 OH237461 6.171 8.422 3.847 -0.6743 0.2318 -0.3596 27613TIP3 H137462 6.246 8.451 3.899 0.1089 -1.4441 -0.4615 27613TIP3 H237463 6.134 8.502 3.811 0.3397 1.2093 0.6746 27614TIP3 OH237464 2.189 2.915 3.165 -0.2423 -0.3331 -0.4967 27614TIP3 H137465 2.184 3.007 3.138 0.9320 0.6122 2.1534 27614TIP3 H237466 2.244 2.874 3.098 -0.6584 0.9142 -1.6535 27615TIP3 OH237467 0.846 5.289 0.636 -0.2629 0.3190 0.1058 27615TIP3 H137468 0.847 5.338 0.718 -0.3890 -1.2290 1.0740 27615TIP3 H237469 0.786 5.216 0.652 0.4788 -0.5816 -1.0090 27616TIP3 OH237470 3.487 4.606 0.094 0.2410 0.2853 0.3549 27616TIP3 H137471 3.418 4.642 0.150 0.0706 0.9962 -0.3026 27616TIP3 H237472 3.441 4.549 0.033 0.3259 0.1502 0.4183 27617TIP3 OH237473 10.321 3.259 3.402 0.5887 -0.5962 0.3913 27617TIP3 H137474 10.308 3.353 3.411 -1.5253 -0.4491 -2.6437 27617TIP3 H237475 10.403 3.251 3.352 -0.4313 -0.1631 -1.4327 27618TIP3 OH237476 8.852 7.550 1.782 -0.4277 0.3667 0.6151 27618TIP3 H137477 8.841 7.606 1.705 -0.6055 -1.4612 -0.7687 27618TIP3 H237478 8.762 7.526 1.807 -0.3184 -1.6023 -0.6549 27619TIP3 OH237479 11.569 1.397 20.244 0.1909 -0.2454 -0.3636 27619TIP3 H137480 11.498 1.435 20.192 0.4898 0.8142 -0.0143 27619TIP3 H237481 11.612 1.336 20.184 -1.1470 -1.0947 -0.5092 27620TIP3 OH237482 2.538 4.810 0.585 0.2836 -0.4125 0.2565 27620TIP3 H137483 2.453 4.850 0.602 0.5832 0.6393 -0.5576 27620TIP3 H237484 2.530 4.773 0.497 0.7965 0.1104 -0.0192 27621TIP3 OH237485 2.288 11.065 2.653 -0.2759 -0.5285 0.7561 27621TIP3 H137486 2.219 11.127 2.676 1.3861 2.1174 -0.7884 27621TIP3 H237487 2.260 11.030 2.568 -0.2671 -0.3160 0.6636 27622TIP3 OH237488 8.277 11.500 22.082 -0.2033 -0.0518 0.1635 27622TIP3 H137489 8.193 11.545 22.075 0.2863 0.8906 0.1424 27622TIP3 H237490 8.285 11.451 22.001 0.2713 1.6712 -0.8812 27623TIP3 OH237491 10.186 4.252 0.123 -0.0554 0.3241 -0.0589 27623TIP3 H137492 10.280 4.254 0.104 0.2349 -0.5486 1.1545 27623TIP3 H237493 10.144 4.241 0.038 0.9644 0.3076 -0.5703 27624TIP3 OH237494 9.323 3.436 21.403 -0.5401 -0.0852 0.3531 27624TIP3 H137495 9.232 3.464 21.410 -0.8159 -1.1506 1.3845 27624TIP3 H237496 9.320 3.356 21.350 -0.1564 0.0784 0.0802 27625TIP3 OH237497 6.111 10.086 1.489 0.0761 -0.4397 0.0020 27625TIP3 H137498 6.096 10.127 1.404 -2.1317 0.9277 0.9575 27625TIP3 H237499 6.033 10.109 1.541 0.7282 -2.3303 1.9790 27626TIP3 OH237500 1.969 9.472 20.576 -0.3212 0.4998 0.1294 27626TIP3 H137501 1.960 9.390 20.624 -0.3786 0.8049 0.6505 27626TIP3 H237502 2.001 9.447 20.489 2.1068 0.1099 1.0622 27627TIP3 OH237503 1.426 6.110 19.707 -0.0741 0.1518 -0.5600 27627TIP3 H137504 1.508 6.091 19.753 -0.5288 0.1050 0.2531 27627TIP3 H237505 1.424 6.047 19.636 0.0043 -0.6996 0.1680 27628TIP3 OH237506 4.571 4.086 21.745 0.1253 -1.2454 0.1550 27628TIP3 H137507 4.632 4.049 21.809 -0.0433 -2.3753 -0.3032 27628TIP3 H237508 4.562 4.017 21.679 -1.0337 -0.7842 -0.1848 27629TIP3 OH237509 7.813 7.770 1.078 -0.5165 -0.3755 -0.0589 27629TIP3 H137510 7.752 7.706 1.042 -0.3499 -0.1354 -0.7765 27629TIP3 H237511 7.761 7.819 1.142 -1.6115 0.9821 -1.8864 27630TIP3 OH237512 8.171 11.083 22.023 0.2337 -0.4479 -0.4608 27630TIP3 H137513 8.122 11.108 22.102 -1.3740 1.0707 -1.8487 27630TIP3 H237514 8.158 11.156 21.963 1.2260 -1.6517 -2.2279 27631TIP3 OH237515 3.878 8.013 1.552 0.1189 -0.3114 0.3460 27631TIP3 H137516 3.813 7.983 1.489 -1.3792 -2.0656 2.5563 27631TIP3 H237517 3.858 8.106 1.564 0.3839 0.0328 -1.6136 27632TIP3 OH237518 8.265 9.423 21.546 0.2018 0.1941 0.0395 27632TIP3 H137519 8.309 9.430 21.461 1.2093 -0.9459 0.4486 27632TIP3 H237520 8.308 9.489 21.600 -1.0021 1.5023 -0.5387 27633TIP3 OH237521 7.877 8.225 21.447 0.1422 -1.0280 -0.2718 27633TIP3 H137522 7.879 8.221 21.543 -0.2815 1.1173 -0.1150 27633TIP3 H237523 7.937 8.297 21.426 0.3289 -1.5666 -1.6391 27634TIP3 OH237524 0.641 8.682 1.517 0.0402 -0.0742 0.5331 27634TIP3 H137525 0.658 8.734 1.595 2.1825 1.4080 -0.8229 27634TIP3 H237526 0.571 8.729 1.471 0.4624 0.4300 0.3920 27635TIP3 OH237527 1.765 9.486 2.829 0.3756 -0.3109 0.6390 27635TIP3 H137528 1.689 9.517 2.877 1.8853 -1.7488 4.3870 27635TIP3 H237529 1.830 9.556 2.838 1.1376 -1.1498 2.1078 27636TIP3 OH237530 11.427 4.694 0.110 -0.5774 -0.2179 0.0686 27636TIP3 H137531 11.441 4.605 0.143 1.1828 0.1970 0.5791 27636TIP3 H237532 11.507 4.741 0.135 -1.8765 1.7815 0.6979 27637TIP3 OH237533 1.734 1.903 1.702 0.1793 -0.1194 0.6134 27637TIP3 H137534 1.721 1.813 1.671 -0.5544 -0.8739 2.8635 27637TIP3 H237535 1.646 1.932 1.727 0.6285 0.5908 1.4353 27638TIP3 OH237536 2.990 11.170 19.570 0.1798 -0.0808 -0.0627 27638TIP3 H137537 3.048 11.097 19.592 1.0175 0.6026 0.1002 27638TIP3 H237538 3.020 11.241 19.627 -0.7514 0.3262 -0.0708 27639TIP3 OH237539 4.872 2.565 2.433 -0.1487 0.1558 -0.0099 27639TIP3 H137540 4.857 2.642 2.488 -0.0305 -0.3472 0.7546 27639TIP3 H237541 4.967 2.557 2.428 -0.1353 -0.7207 1.0890 27640TIP3 OH237542 -0.023 3.114 22.172 0.4035 0.1219 -0.0501 27640TIP3 H137543 0.040 3.186 22.163 -1.3433 2.0751 2.0423 27640TIP3 H237544 0.020 3.039 22.130 2.5885 2.1932 -1.8214 27641TIP3 OH237545 5.370 8.391 3.435 0.7004 0.3885 -0.1379 27641TIP3 H137546 5.363 8.310 3.486 1.2593 0.3137 -0.1790 27641TIP3 H237547 5.430 8.446 3.485 1.3246 0.2821 -0.7564 27642TIP3 OH237548 0.579 10.885 0.681 -0.5594 0.3802 -0.0420 27642TIP3 H137549 0.598 10.963 0.734 -1.3147 0.4100 0.2007 27642TIP3 H237550 0.593 10.812 0.741 -1.0562 0.3967 0.1030 27643TIP3 OH237551 9.860 4.235 0.401 0.1835 0.1871 0.5683 27643TIP3 H137552 9.865 4.329 0.384 -0.8091 0.0499 -0.5851 27643TIP3 H237553 9.826 4.228 0.491 -1.9537 0.9610 -0.1181 27644TIP3 OH237554 7.465 4.735 22.144 -0.0542 -0.9380 0.1293 27644TIP3 H137555 7.421 4.664 22.098 0.5951 -0.5736 -1.0855 27644TIP3 H237556 7.556 4.729 22.118 0.1163 -0.0002 0.4480 27645TIP3 OH237557 6.208 3.311 19.798 0.0881 0.8733 -0.7331 27645TIP3 H137558 6.158 3.392 19.789 -4.2948 -1.4870 -0.6402 27645TIP3 H237559 6.217 3.278 19.709 0.8553 0.9188 -0.6768 27646TIP3 OH237560 0.158 5.154 0.552 -0.7020 0.1199 -0.1807 27646TIP3 H137561 0.101 5.223 0.517 0.8215 1.2347 -0.5569 27646TIP3 H237562 0.100 5.101 0.607 -2.1740 0.9693 -0.8494 27647TIP3 OH237563 4.723 8.852 21.059 -0.4869 -0.3147 -0.0278 27647TIP3 H137564 4.689 8.855 20.970 1.9078 -0.9652 -1.0544 27647TIP3 H237565 4.689 8.770 21.095 -0.0150 -0.9488 -1.0000 27648TIP3 OH237566 3.575 10.278 1.323 0.1338 -0.1657 -0.4081 27648TIP3 H137567 3.606 10.262 1.233 2.8303 -2.6431 0.7956 27648TIP3 H237568 3.642 10.335 1.360 -1.1910 1.1897 -0.0289 27649TIP3 OH237569 0.671 9.996 0.899 0.2928 0.2940 -0.0398 27649TIP3 H137570 0.692 9.905 0.920 0.9936 0.0679 -1.6262 27649TIP3 H237571 0.756 10.038 0.888 0.0113 1.4219 1.6649 27650TIP3 OH237572 2.684 4.136 19.747 -0.7172 -0.1337 -0.0929 27650TIP3 H137573 2.682 4.079 19.824 -1.9355 0.3750 0.2700 27650TIP3 H237574 2.619 4.100 19.687 -0.7168 0.2430 -0.3247 27651TIP3 OH237575 0.989 6.735 18.851 0.6112 0.0569 -0.2995 27651TIP3 H137576 1.051 6.790 18.898 0.8113 -0.5851 0.2047 27651TIP3 H237577 1.036 6.707 18.773 0.9091 -0.3186 0.0129 27652TIP3 OH237578 4.230 6.115 1.386 0.1129 0.0267 0.6432 27652TIP3 H137579 4.138 6.133 1.369 0.3131 0.2154 -0.3003 27652TIP3 H237580 4.237 6.019 1.384 0.6093 -0.0375 -3.4756 27653TIP3 OH237581 0.252 10.766 20.899 0.0044 -0.2546 0.3464 27653TIP3 H137582 0.302 10.762 20.818 0.1585 -2.1113 0.5072 27653TIP3 H237583 0.297 10.706 20.959 -0.4564 0.6068 1.6207 27654TIP3 OH237584 1.530 5.979 20.457 0.1342 -0.4955 -0.1884 27654TIP3 H137585 1.575 6.002 20.539 -0.5107 -1.7061 0.5418 27654TIP3 H237586 1.448 6.029 20.460 0.0893 -0.5751 -0.0624 27655TIP3 OH237587 2.685 5.741 20.087 0.6617 0.1824 0.7633 27655TIP3 H137588 2.591 5.722 20.095 0.8108 -0.5759 0.8599 27655TIP3 H237589 2.703 5.802 20.159 0.2018 0.5119 0.6061 27656TIP3 OH237590 9.896 5.205 2.196 0.3471 -0.7756 0.4323 27656TIP3 H137591 9.970 5.195 2.256 -1.4676 0.2358 2.9946 27656TIP3 H237592 9.934 5.249 2.119 2.9310 -2.9086 0.3400 27657TIP3 OH237593 2.174 3.971 20.664 -0.5939 -0.1164 0.0306 27657TIP3 H137594 2.127 3.987 20.582 -0.4230 -1.0183 -0.2564 27657TIP3 H237595 2.144 4.041 20.722 -0.3739 0.8122 -0.9332 27658TIP3 OH237596 1.905 7.107 3.045 0.1738 0.1046 0.2947 27658TIP3 H137597 1.983 7.157 3.021 0.3378 -0.2687 0.0352 27658TIP3 H237598 1.871 7.074 2.961 0.2957 -0.5473 0.4960 27659TIP3 OH237599 9.230 11.062 0.751 0.5606 -0.3294 0.0568 27659TIP3 H137600 9.211 11.131 0.815 -0.3242 -1.3535 0.9345 27659TIP3 H237601 9.322 11.075 0.729 0.0210 2.1465 -1.0907 27660TIP3 OH237602 3.253 3.655 1.046 0.4990 -0.3867 0.5267 27660TIP3 H137603 3.169 3.701 1.055 -0.0111 -1.5307 1.8367 27660TIP3 H237604 3.313 3.723 1.015 -1.0416 0.2947 -1.1842 27661TIP3 OH237605 5.871 11.090 0.708 0.0181 -0.1942 0.1242 27661TIP3 H137606 5.822 11.046 0.776 -0.4707 -0.7213 -0.5596 27661TIP3 H237607 5.962 11.090 0.739 -0.0270 -1.3867 0.2819 27662TIP3 OH237608 5.948 8.510 20.377 -0.5383 -0.2905 -0.4013 27662TIP3 H137609 5.877 8.571 20.356 -0.4512 -0.0119 0.0937 27662TIP3 H237610 5.904 8.428 20.398 -0.8709 0.3641 1.7214 27663TIP3 OH237611 10.147 9.547 3.017 0.2136 0.0594 -0.0010 27663TIP3 H137612 10.143 9.642 3.012 0.2926 0.2208 2.1069 27663TIP3 H237613 10.059 9.518 2.989 0.5438 0.6268 -1.7720 27664TIP3 OH237614 11.055 3.496 21.960 0.0863 0.3917 -0.1645 27664TIP3 H137615 11.140 3.468 21.926 1.1636 1.0605 1.7843 27664TIP3 H237616 11.012 3.539 21.887 1.6688 0.5442 -1.0494 27665TIP3 OH237617 10.469 2.507 0.290 0.2900 0.2321 0.8367 27665TIP3 H137618 10.487 2.547 0.205 -0.8822 -1.1985 -0.1574 27665TIP3 H237619 10.471 2.413 0.272 -1.4933 -0.0774 2.0477 27666TIP3 OH237620 0.592 1.473 0.377 -0.2052 0.0126 0.7181 27666TIP3 H137621 0.523 1.529 0.340 -0.5666 1.2568 3.0542 27666TIP3 H237622 0.671 1.496 0.327 -0.3427 2.7040 1.5921 27667TIP3 OH237623 3.944 1.890 20.676 -0.1396 0.1364 0.2953 27667TIP3 H137624 3.852 1.883 20.651 -0.1961 -0.8021 0.7334 27667TIP3 H237625 3.977 1.800 20.673 0.2307 0.1752 2.0753 27668TIP3 OH237626 4.275 1.878 19.684 -0.2565 -0.0532 -0.3406 27668TIP3 H137627 4.262 1.958 19.734 0.2978 -0.3583 0.3214 27668TIP3 H237628 4.340 1.829 19.735 -2.1193 -1.8857 0.4062 27669TIP3 OH237629 10.149 5.214 3.162 0.0519 -0.5238 0.2621 27669TIP3 H137630 10.098 5.284 3.121 0.3118 -1.8442 -2.5674 27669TIP3 H237631 10.236 5.251 3.173 0.1090 -0.2824 -0.9038 27670TIP3 OH237632 1.048 6.835 0.810 -0.8438 0.2068 0.6778 27670TIP3 H137633 0.988 6.897 0.770 -1.4979 -1.0687 -0.4183 27670TIP3 H237634 0.995 6.757 0.825 0.1400 -0.3756 1.2351 27671TIP3 OH237635 7.844 5.300 22.239 0.3740 -0.4866 -0.3484 27671TIP3 H137636 7.885 5.376 22.199 -1.8210 1.1650 0.3624 27671TIP3 H237637 7.768 5.281 22.184 -1.2734 0.2883 1.5364 27672TIP3 OH237638 4.228 9.721 20.656 -0.0620 0.0415 -0.2117 27672TIP3 H137639 4.192 9.633 20.644 1.7880 -0.9021 0.6324 27672TIP3 H237640 4.322 9.710 20.642 0.2154 1.8971 -0.0698 27673TIP3 OH237641 4.774 9.578 0.519 0.2412 -0.2142 0.0607 27673TIP3 H137642 4.682 9.562 0.539 -0.0540 1.4695 0.1969 27673TIP3 H237643 4.772 9.642 0.447 1.2931 0.1912 0.3698 27674TIP3 OH237644 7.990 8.622 2.368 0.0703 0.4865 -0.5842 27674TIP3 H137645 7.916 8.625 2.429 1.1552 0.5517 0.7547 27674TIP3 H237646 7.966 8.553 2.306 -1.0576 0.4272 -0.1164 27675TIP3 OH237647 0.284 10.076 2.799 0.5329 0.0220 0.0886 27675TIP3 H137648 0.269 9.996 2.849 -2.0700 -0.0151 -0.5869 27675TIP3 H237649 0.198 10.118 2.794 1.4190 1.8534 -1.2799 27676TIP3 OH237650 3.364 3.255 20.833 -0.2314 0.4245 -0.0323 27676TIP3 H137651 3.450 3.283 20.801 -0.0204 -0.0939 0.0705 27676TIP3 H237652 3.371 3.160 20.840 -0.4256 0.4833 1.1178 27677TIP3 OH237653 0.788 3.277 20.308 0.0850 0.5161 -0.2503 27677TIP3 H137654 0.763 3.354 20.256 -1.7885 0.5788 0.6459 27677TIP3 H237655 0.859 3.307 20.364 0.4271 1.1323 -0.9924 27678TIP3 OH237656 6.867 4.753 1.788 0.0277 -0.2182 0.1902 27678TIP3 H137657 6.870 4.704 1.870 -0.7491 -0.2005 0.2391 27678TIP3 H237658 6.815 4.698 1.729 -0.0133 0.0927 -0.0646 27679TIP3 OH237659 3.924 4.545 3.188 -0.3231 0.0411 0.4072 27679TIP3 H137660 3.897 4.509 3.272 -0.1433 -0.6344 0.1788 27679TIP3 H237661 3.866 4.504 3.124 -1.4155 1.6212 0.3289 27680TIP3 OH237662 8.340 4.237 19.283 -0.6227 -0.7342 -0.0031 27680TIP3 H137663 8.390 4.160 19.258 -0.7869 -0.5429 -0.9592 27680TIP3 H237664 8.249 4.213 19.266 -0.6426 -0.1877 -0.7088 27681TIP3 OH237665 3.698 11.197 2.656 0.2478 0.0952 0.0879 27681TIP3 H137666 3.748 11.128 2.613 0.3078 0.2224 -0.0442 27681TIP3 H237667 3.613 11.156 2.676 0.3407 -0.0652 0.1539 27682TIP3 OH237668 6.749 11.453 20.529 0.0036 0.1158 0.4973 27682TIP3 H137669 6.796 11.378 20.491 0.8657 0.3023 1.1524 27682TIP3 H237670 6.748 11.518 20.459 -2.0444 -0.9893 -0.5934 27683TIP3 OH237671 10.593 4.864 0.191 0.3445 -0.2984 0.5223 27683TIP3 H137672 10.526 4.900 0.133 1.2660 0.3405 -0.1745 27683TIP3 H237673 10.557 4.780 0.221 -0.0687 -0.7403 -1.1311 27684TIP3 OH237674 1.706 8.713 21.728 -0.1838 -0.1079 0.1269 27684TIP3 H137675 1.773 8.705 21.660 0.8033 -0.2840 1.0773 27684TIP3 H237676 1.715 8.632 21.779 0.3959 0.8404 1.5886 27685TIP3 OH237677 7.623 3.983 1.840 0.4444 -0.0135 -0.1257 27685TIP3 H137678 7.659 4.047 1.901 0.4689 -1.8393 1.8938 27685TIP3 H237679 7.695 3.964 1.780 0.5141 1.5921 -0.6065 27686TIP3 OH237680 3.772 0.611 2.825 0.0353 -0.0085 0.9228 27686TIP3 H137681 3.860 0.648 2.822 0.3506 -0.6516 1.7805 27686TIP3 H237682 3.784 0.517 2.808 -0.5790 0.0136 0.2736 27687TIP3 OH237683 8.736 8.424 21.386 -0.5501 0.0841 0.2424 27687TIP3 H137684 8.811 8.406 21.443 -0.6499 0.0579 0.3663 27687TIP3 H237685 8.775 8.454 21.304 -0.2990 -2.2098 -0.5554 27688TIP3 OH237686 4.747 9.105 2.697 0.3854 0.5354 -0.5526 27688TIP3 H137687 4.664 9.063 2.674 1.1509 -0.7851 -0.9487 27688TIP3 H237688 4.726 9.199 2.697 -1.0213 0.2521 -0.9698 27689TIP3 OH237689 1.474 1.809 3.165 0.0807 -0.3800 0.3317 27689TIP3 H137690 1.399 1.824 3.108 -1.2149 -0.5635 1.9120 27689TIP3 H237691 1.492 1.893 3.206 3.0535 0.6058 -2.5473 27690TIP3 OH237692 8.657 4.501 21.488 0.1663 0.2468 -0.1801 27690TIP3 H137693 8.730 4.514 21.427 -1.5089 -0.8316 -2.5636 27690TIP3 H237694 8.610 4.584 21.487 0.1893 0.2588 -0.3044 27691TIP3 OH237695 2.732 2.846 20.441 -0.4750 -0.0880 -0.7664 27691TIP3 H137696 2.649 2.799 20.432 -0.3877 -0.6584 1.0351 27691TIP3 H237697 2.708 2.933 20.469 -0.5448 0.5003 -2.5117 27692TIP3 OH237698 7.176 3.087 3.109 0.1518 0.3090 0.4540 27692TIP3 H137699 7.189 3.163 3.052 0.8790 -0.1398 -0.0096 27692TIP3 H237700 7.200 3.012 3.053 -1.8827 -0.3952 0.4414 27693TIP3 OH237701 2.896 9.970 20.389 0.2655 0.0846 -0.6176 27693TIP3 H137702 2.944 9.976 20.471 1.1633 -0.8335 -1.0419 27693TIP3 H237703 2.821 10.029 20.399 1.1490 1.0790 0.3032 27694TIP3 OH237704 8.079 1.292 21.860 -0.0615 -0.1158 -0.3487 27694TIP3 H137705 8.149 1.342 21.818 -0.8322 0.3324 -1.1285 27694TIP3 H237706 8.028 1.256 21.788 -1.8374 1.2673 0.1566 27695TIP3 OH237707 4.473 10.963 19.088 -0.0763 -0.3565 -0.0266 27695TIP3 H137708 4.387 10.973 19.047 -0.4154 -1.3792 0.4068 27695TIP3 H237709 4.532 10.941 19.015 -0.3265 -0.3789 -0.2228 27696TIP3 OH237710 0.778 0.304 1.311 -0.2422 -0.0448 -0.2443 27696TIP3 H137711 0.791 0.395 1.340 1.8752 0.0761 -1.3511 27696TIP3 H237712 0.690 0.304 1.273 -0.8844 1.1393 1.1329 27697TIP3 OH237713 8.398 4.604 2.886 0.2607 0.2126 -0.1403 27697TIP3 H137714 8.478 4.656 2.896 0.4568 -0.2369 0.6431 27697TIP3 H237715 8.427 4.524 2.842 -0.0320 0.7008 -1.2855 27698TIP3 OH237716 3.917 5.476 1.973 -0.3609 -0.2752 -0.6769 27698TIP3 H137717 4.000 5.482 1.926 -0.2223 -1.2407 -0.5661 27698TIP3 H237718 3.855 5.523 1.918 0.0397 -0.4374 -1.2747 27699TIP3 OH237719 11.379 3.164 0.804 -0.5150 0.3705 0.3780 27699TIP3 H137720 11.473 3.181 0.817 0.0255 -2.2293 0.4812 27699TIP3 H237721 11.336 3.209 0.876 1.1079 -1.7923 2.8639 27700TIP3 OH237722 5.014 1.857 19.549 0.6385 0.6671 0.1248 27700TIP3 H137723 4.949 1.915 19.588 0.3042 0.1112 0.4017 27700TIP3 H237724 4.982 1.841 19.460 -0.8070 -1.3736 0.9440 27701TIP3 OH237725 2.368 1.491 20.348 -0.1058 -0.3205 0.1086 27701TIP3 H137726 2.280 1.475 20.312 0.5492 -0.0225 -1.7657 27701TIP3 H237727 2.356 1.567 20.406 -1.0025 0.1083 -0.6003 27702TIP3 OH237728 0.913 1.333 3.148 0.1723 -0.1674 1.0668 27702TIP3 H137729 0.828 1.339 3.104 0.0196 2.9155 1.5650 27702TIP3 H237730 0.922 1.240 3.171 -2.0563 -0.9604 -0.8710 27703TIP3 OH237731 1.493 5.702 18.339 -0.1249 0.4185 -0.2525 27703TIP3 H137732 1.536 5.732 18.259 2.3351 -1.4749 0.2396 27703TIP3 H237733 1.553 5.728 18.409 -0.3889 -1.1313 0.6001 27704TIP3 OH237734 5.995 0.558 0.252 0.0305 0.0613 0.1250 27704TIP3 H137735 6.057 0.551 0.179 -0.7483 -0.1076 -0.5354 27704TIP3 H237736 6.045 0.600 0.322 0.4134 1.5536 -0.9793 27705TIP3 OH237737 3.005 7.560 19.534 0.2145 0.3063 -0.1742 27705TIP3 H137738 2.988 7.511 19.454 -0.4179 0.8448 -0.3775 27705TIP3 H237739 2.985 7.499 19.605 0.2113 0.0204 -0.4231 27706TIP3 OH237740 3.393 2.655 1.626 0.1648 -1.2030 -0.6103 27706TIP3 H137741 3.445 2.702 1.561 -0.6550 -1.9656 -1.8677 27706TIP3 H237742 3.425 2.687 1.710 2.1090 -1.0589 -1.3467 27707TIP3 OH237743 9.077 2.331 0.458 -0.2652 0.0463 0.4322 27707TIP3 H137744 9.049 2.279 0.533 0.4875 0.6642 1.1544 27707TIP3 H237745 9.159 2.372 0.486 0.0384 0.2736 -0.7294 27708TIP3 OH237746 10.788 2.769 20.885 0.4750 0.0737 -0.1459 27708TIP3 H137747 10.866 2.746 20.833 0.6277 1.4935 -0.5816 27708TIP3 H237748 10.766 2.688 20.931 2.5954 -0.2129 0.4878 27709TIP3 OH237749 2.640 2.338 3.404 0.1215 0.3464 -0.6672 27709TIP3 H137750 2.607 2.390 3.477 1.5327 2.6494 -1.5633 27709TIP3 H237751 2.708 2.283 3.443 -0.5643 0.0102 0.0883 27710TIP3 OH237752 10.440 10.130 0.679 0.1138 -0.3553 -0.9282 27710TIP3 H137753 10.371 10.093 0.625 0.5433 -0.8411 -1.1525 27710TIP3 H237754 10.504 10.163 0.616 -0.1807 0.6228 -0.7324 27711TIP3 OH237755 4.413 8.608 1.393 -0.4121 -0.3958 -0.5505 27711TIP3 H137756 4.469 8.601 1.470 -0.2038 -1.5393 -0.7938 27711TIP3 H237757 4.389 8.518 1.372 0.9864 -0.3108 -2.8780 27712TIP3 OH237758 10.975 11.332 2.340 -0.0291 0.0439 0.4580 27712TIP3 H137759 10.999 11.274 2.412 0.0436 0.3954 0.7190 27712TIP3 H237760 10.891 11.371 2.366 -1.9262 -2.5769 -1.2561 27713TIP3 OH237761 1.822 2.140 20.764 0.8604 -0.0037 -0.8030 27713TIP3 H137762 1.909 2.107 20.786 1.1130 1.0442 -0.2084 27713TIP3 H237763 1.821 2.230 20.794 -0.6267 -0.1575 -0.2899 27714TIP3 OH237764 4.307 4.371 0.356 0.2845 -0.1768 -0.1447 27714TIP3 H137765 4.393 4.332 0.347 -0.0461 -0.9521 0.0308 27714TIP3 H237766 4.251 4.322 0.296 -0.0894 0.1723 -0.0925 27715TIP3 OH237767 1.363 0.941 2.735 -0.2465 -1.1564 -0.1867 27715TIP3 H137768 1.438 0.982 2.779 -0.6168 -1.5833 0.8767 27715TIP3 H237769 1.324 0.885 2.802 -1.3387 -1.1819 -0.8238 27716TIP3 OH237770 8.272 5.301 1.052 0.1296 -0.5260 -0.0241 27716TIP3 H137771 8.239 5.325 1.139 -0.9149 -1.3458 -0.1817 27716TIP3 H237772 8.366 5.288 1.065 0.6515 2.6484 0.2754 27717TIP3 OH237773 10.759 7.317 2.474 0.4956 -0.3862 -0.4392 27717TIP3 H137774 10.676 7.366 2.481 0.4274 -0.3371 -1.4846 27717TIP3 H237775 10.743 7.252 2.406 1.4210 -0.1620 -0.8845 27718TIP3 OH237776 8.879 7.159 22.004 -0.8556 -0.0293 0.3357 27718TIP3 H137777 8.950 7.101 21.976 -0.9103 0.5595 -1.1295 27718TIP3 H237778 8.859 7.132 22.093 0.8019 -0.6054 0.5640 27719TIP3 OH237779 10.968 9.348 1.653 0.4188 -0.0817 0.5139 27719TIP3 H137780 11.049 9.326 1.607 0.1783 -0.8727 0.4411 27719TIP3 H237781 10.947 9.437 1.624 0.9774 -0.0749 0.1173 27720TIP3 OH237782 0.282 2.700 22.391 0.3987 -0.8347 -0.3144 27720TIP3 H137783 0.351 2.766 22.389 -0.2187 -0.1797 -1.5211 27720TIP3 H237784 0.328 2.617 22.406 1.5735 -0.5224 -1.8749 27721TIP3 OH237785 6.322 6.240 1.775 0.7372 -0.0441 -0.3498 27721TIP3 H137786 6.301 6.223 1.683 0.0943 1.1036 -0.4213 27721TIP3 H237787 6.407 6.198 1.787 1.0820 0.2322 -1.6155 27722TIP3 OH237788 4.670 1.623 1.219 -0.2857 0.4686 0.6696 27722TIP3 H137789 4.725 1.697 1.194 1.6384 -1.1047 -0.0566 27722TIP3 H237790 4.700 1.599 1.307 0.2880 -0.4613 0.2310 27723TIP3 OH237791 9.059 3.927 19.268 0.1834 -0.3966 -0.6002 27723TIP3 H137792 9.080 3.838 19.240 0.5392 -1.2705 2.1384 27723TIP3 H237793 8.991 3.916 19.335 -0.0246 1.4373 -0.4549 27724TIP3 OH237794 11.449 4.037 21.812 -0.1313 0.1321 -0.5850 27724TIP3 H137795 11.449 4.003 21.902 -0.0733 -0.5906 -0.8537 27724TIP3 H237796 11.535 4.077 21.802 -0.5317 1.1912 0.0357 27725TIP3 OH237797 0.156 10.060 2.001 -0.5908 0.5848 0.0284 27725TIP3 H137798 0.218 9.989 2.017 -0.4346 1.1958 2.6064 27725TIP3 H237799 0.202 10.139 2.027 -1.1411 1.5612 -1.7729 27726TIP3 OH237800 5.824 4.315 18.413 0.4133 -0.1838 0.2632 27726TIP3 H137801 5.878 4.350 18.484 -0.6532 0.5089 0.7675 27726TIP3 H237802 5.758 4.262 18.457 0.6293 -0.9816 -0.3436 27727TIP3 OH237803 7.625 3.437 21.764 -0.0388 -0.2090 0.0185 27727TIP3 H137804 7.689 3.382 21.720 -0.7581 -0.3489 -0.8683 27727TIP3 H237805 7.661 3.449 21.853 0.3883 -1.6456 0.0600 27728TIP3 OH237806 10.008 1.047 3.539 -0.1170 -0.1261 -0.0119 27728TIP3 H137807 10.068 0.992 3.590 -0.0444 -0.5820 -0.5761 27728TIP3 H237808 9.971 0.988 3.474 0.2672 0.5770 -0.8920 27729TIP3 OH237809 10.276 0.510 2.772 0.2270 -0.2559 -0.6030 27729TIP3 H137810 10.338 0.464 2.829 -1.2062 -1.1456 0.2907 27729TIP3 H237811 10.195 0.461 2.780 -0.5694 0.7916 -1.8756 27730TIP3 OH237812 10.729 4.796 20.421 -0.7201 -0.1069 -0.1226 27730TIP3 H137813 10.682 4.869 20.380 -1.1504 -1.1688 -1.6065 27730TIP3 H237814 10.766 4.833 20.501 -2.7963 1.1616 0.3121 27731TIP3 OH237815 3.164 10.655 20.313 0.2951 0.4859 -0.1592 27731TIP3 H137816 3.188 10.747 20.317 1.2451 0.2810 -0.9922 27731TIP3 H237817 3.227 10.615 20.254 0.7748 -0.9893 1.2683 27732TIP3 OH237818 3.123 2.262 20.828 -0.2574 -0.0894 -0.4041 27732TIP3 H137819 3.185 2.315 20.777 0.7416 -2.7216 -2.1361 27732TIP3 H237820 3.038 2.298 20.805 0.4435 2.3684 0.5065 27733TIP3 OH237821 10.096 2.136 3.310 0.7226 1.1829 -0.5728 27733TIP3 H137822 10.046 2.147 3.391 0.8815 0.9835 -0.4428 27733TIP3 H237823 10.185 2.118 3.340 0.7247 0.8197 -0.7853 27734TIP3 OH237824 4.527 10.993 1.065 -0.3826 -0.1001 -0.1656 27734TIP3 H137825 4.494 10.973 1.152 -1.6163 -0.6838 -0.7468 27734TIP3 H237826 4.488 11.078 1.043 1.3675 0.9320 0.5477 27735TIP3 OH237827 1.379 5.169 18.850 -0.0158 -0.2434 0.5498 27735TIP3 H137828 1.312 5.157 18.917 -0.3821 1.3149 0.5073 27735TIP3 H237829 1.422 5.251 18.874 0.0017 0.2306 -0.9814 27736TIP3 OH237830 4.070 5.273 1.043 -0.0321 -0.0179 -0.0481 27736TIP3 H137831 3.992 5.225 1.018 0.7143 -0.9203 -0.7076 27736TIP3 H237832 4.113 5.295 0.961 0.3825 0.5128 0.3022 27737TIP3 OH237833 0.674 3.601 0.158 0.2015 -0.4018 -0.1096 27737TIP3 H137834 0.740 3.618 0.091 1.1429 -1.1374 0.6001 27737TIP3 H237835 0.660 3.685 0.200 -0.5162 0.1046 -1.3093 27738TIP3 OH237836 4.845 9.560 20.687 0.1531 -0.0382 -0.4086 27738TIP3 H137837 4.917 9.497 20.682 -0.0351 -0.5480 2.2352 27738TIP3 H237838 4.823 9.565 20.780 -3.6741 -0.4273 -1.1264 27739TIP3 OH237839 10.048 4.248 0.823 -0.1755 -0.4367 -0.8728 27739TIP3 H137840 9.991 4.268 0.897 0.6775 0.4669 -0.4314 27739TIP3 H237841 10.049 4.153 0.818 -1.2986 -0.4718 -0.5709 27740TIP3 OH237842 9.935 4.606 3.018 -0.1384 -0.2101 -0.3365 27740TIP3 H137843 10.026 4.620 2.991 -0.3363 1.9451 -0.0132 27740TIP3 H237844 9.887 4.679 2.980 -1.9644 -1.8310 -1.3421 27741TIP3 OH237845 0.740 6.161 22.418 0.0161 -0.7536 -0.0169 27741TIP3 H137846 0.822 6.202 22.444 -0.1924 0.3725 -1.0019 27741TIP3 H237847 0.720 6.099 22.488 1.0295 -0.0958 0.8841 27742TIP3 OH237848 4.688 7.896 2.309 0.3819 0.4771 -0.2400 27742TIP3 H137849 4.732 7.914 2.226 -0.8531 0.5994 -0.8898 27742TIP3 H237850 4.595 7.892 2.287 0.0197 0.6086 1.1578 27743TIP3 OH237851 9.302 6.127 2.901 -0.1292 -0.4122 -0.2144 27743TIP3 H137852 9.247 6.204 2.916 2.1534 1.5756 -1.4477 27743TIP3 H237853 9.254 6.075 2.837 -0.6640 1.1672 -1.1319 27744TIP3 OH237854 3.776 1.045 21.284 -0.2092 -0.6911 0.2056 27744TIP3 H137855 3.840 1.015 21.348 1.2837 2.5375 0.4144 27744TIP3 H237856 3.709 1.091 21.335 1.6506 3.0431 -0.3925 27745TIP3 OH237857 8.272 10.814 0.273 0.0050 -0.1254 0.2465 27745TIP3 H137858 8.310 10.870 0.206 0.3636 0.8704 1.2562 27745TIP3 H237859 8.301 10.725 0.249 0.4140 0.2555 -0.7097 27746TIP3 OH237860 10.457 11.569 22.155 -0.1644 0.1002 0.9967 27746TIP3 H137861 10.424 11.479 22.147 -0.7003 0.3970 -0.5983 27746TIP3 H237862 10.461 11.585 22.249 0.4827 -1.7771 1.3407 27747TIP3 OH237863 5.193 9.383 21.066 0.9060 -0.4579 0.1999 27747TIP3 H137864 5.110 9.357 21.106 0.6202 -0.4695 -0.3797 27747TIP3 H237865 5.246 9.302 21.066 0.8906 -0.4668 0.5054 27748TIP3 OH237866 0.600 5.270 21.162 0.1806 -0.1591 -0.2882 27748TIP3 H137867 0.667 5.298 21.225 -0.2279 -1.4733 0.7698 27748TIP3 H237868 0.537 5.342 21.161 0.7340 0.3403 -0.0136 27749TIP3 OH237869 2.055 10.767 0.088 -0.5015 -0.0549 0.1351 27749TIP3 H137870 2.010 10.849 0.107 0.8297 1.2813 -2.0407 27749TIP3 H237871 2.007 10.729 0.015 0.7500 0.4737 -1.0073 27750TIP3 OH237872 11.005 7.242 0.410 -0.1842 0.5479 -0.2335 27750TIP3 H137873 11.010 7.215 0.502 -0.7667 0.1965 -0.3008 27750TIP3 H237874 11.085 7.208 0.371 0.2450 1.0198 0.2264 27751TIP3 OH237875 5.560 9.033 0.422 -0.0114 0.0884 -0.5218 27751TIP3 H137876 5.608 9.020 0.503 -2.2083 0.1117 0.8577 27751TIP3 H237877 5.627 9.031 0.354 1.7664 -1.0492 1.1675 27752TIP3 OH237878 9.669 4.988 21.038 0.4336 -0.5071 -0.6536 27752TIP3 H137879 9.698 5.034 20.959 0.7778 -0.3790 -0.4532 27752TIP3 H237880 9.653 5.057 21.102 0.4626 -0.6337 -0.5095 27753TIP3 OH237881 7.536 5.779 2.132 -0.5455 0.2829 0.4448 27753TIP3 H137882 7.553 5.866 2.096 -1.7446 0.3760 0.0701 27753TIP3 H237883 7.591 5.774 2.210 0.4457 0.9116 -0.1847 27754TIP3 OH237884 10.814 1.021 1.315 0.7844 -0.1875 0.6616 27754TIP3 H137885 10.784 0.931 1.328 1.4569 -0.5830 -0.3984 27754TIP3 H237886 10.785 1.044 1.227 -0.3138 1.0345 1.3102 27755TIP3 OH237887 4.377 6.102 2.566 -0.5052 0.2575 0.2466 27755TIP3 H137888 4.414 6.187 2.542 0.2837 -0.3392 -0.7274 27755TIP3 H237889 4.313 6.123 2.635 -1.2631 1.7855 -0.8566 27756TIP3 OH237890 3.730 11.601 1.196 -0.4095 0.2574 0.5061 27756TIP3 H137891 3.670 11.580 1.124 -2.8675 -0.3600 2.5513 27756TIP3 H237892 3.796 11.533 1.193 1.2017 1.7582 -2.7120 27757TIP3 OH237893 3.211 2.963 1.820 0.0664 -0.3744 0.6312 27757TIP3 H137894 3.238 2.982 1.730 -3.6230 1.1778 -0.3506 27757TIP3 H237895 3.205 2.867 1.823 0.5595 -0.4669 -0.6720 27758TIP3 OH237896 7.797 11.078 21.040 0.0765 0.2750 -0.1205 27758TIP3 H137897 7.752 11.120 20.967 0.1732 -0.0846 -0.3965 27758TIP3 H237898 7.732 11.017 21.076 -0.5301 1.6091 1.1516 27759TIP3 OH237899 5.433 8.246 0.893 -0.1782 -0.6500 0.0939 27759TIP3 H137900 5.416 8.279 0.805 -0.5771 0.4357 0.5558 27759TIP3 H237901 5.387 8.308 0.951 0.2748 -1.2030 1.0686 27760TIP3 OH237902 2.027 7.372 19.857 -0.0748 0.4173 0.3370 27760TIP3 H137903 2.084 7.347 19.930 -0.6551 1.0711 1.0352 27760TIP3 H237904 1.944 7.396 19.899 -0.1086 1.7385 -0.4482 27761TIP3 OH237905 10.240 4.915 20.750 0.0805 0.4713 0.3193 27761TIP3 H137906 10.265 4.853 20.681 -0.8927 -0.7318 0.9908 27761TIP3 H237907 10.210 4.993 20.704 0.6120 0.1575 -0.5771 27762TIP3 OH237908 3.497 1.785 2.820 -0.1129 0.6940 -0.2492 27762TIP3 H137909 3.539 1.718 2.874 -1.2988 -1.4591 -1.8162 27762TIP3 H237910 3.403 1.772 2.835 -0.5278 -0.5525 -3.3206 27763TIP3 OH237911 9.141 8.108 21.671 0.4317 -0.2900 -0.1903 27763TIP3 H137912 9.169 8.017 21.681 -0.8582 -0.6457 0.3824 27763TIP3 H237913 9.117 8.135 21.760 1.3523 0.8074 -0.2578 27764TIP3 OH237914 7.529 9.942 20.231 0.2065 0.1958 0.4772 27764TIP3 H137915 7.609 9.954 20.282 0.0326 -1.9536 1.3234 27764TIP3 H237916 7.474 9.884 20.284 -1.8777 1.4569 -0.1596 27765TIP3 OH237917 7.248 2.317 1.114 0.6264 -0.3574 0.0571 27765TIP3 H137918 7.210 2.242 1.161 -2.5986 0.9182 -0.2715 27765TIP3 H237919 7.281 2.374 1.184 1.8958 -1.3907 0.3607 27766TIP3 OH237920 6.169 10.961 2.120 0.0836 -0.1973 0.4057 27766TIP3 H137921 6.206 10.872 2.117 -0.1571 -0.4409 2.7250 27766TIP3 H237922 6.208 11.000 2.198 -1.3624 1.0403 0.5419 27767TIP3 OH237923 6.113 2.375 2.669 0.4458 -0.0777 0.5952 27767TIP3 H137924 6.020 2.374 2.691 0.3248 0.0954 0.1046 27767TIP3 H237925 6.143 2.462 2.694 0.6740 -0.4209 1.5413 27768TIP3 OH237926 5.650 0.558 20.000 0.2480 0.1227 0.0069 27768TIP3 H137927 5.643 0.473 20.044 -0.5984 -0.5125 -1.2786 27768TIP3 H237928 5.575 0.608 20.032 0.2671 0.0691 0.1324 27769TIP3 OH237929 6.697 4.397 0.960 -0.2074 -0.1289 0.4519 27769TIP3 H137930 6.683 4.401 0.865 1.2392 0.0087 0.2112 27769TIP3 H237931 6.627 4.450 0.997 -1.5088 -1.1396 -0.4510 27770TIP3 OH237932 9.202 10.591 0.339 0.0322 0.3780 0.2718 27770TIP3 H137933 9.263 10.542 0.395 1.5219 1.0906 -0.6727 27770TIP3 H237934 9.244 10.592 0.253 -0.4814 2.3731 0.0044 27771TIP3 OH237935 9.180 3.766 18.390 -0.0392 -0.2064 0.5145 27771TIP3 H137936 9.190 3.691 18.448 -0.2766 -0.2634 0.4843 27771TIP3 H237937 9.091 3.798 18.407 -0.5199 -0.8849 -0.5952 27772TIP3 OH237938 2.677 9.143 3.247 -0.0827 -0.2289 0.3125 27772TIP3 H137939 2.770 9.161 3.233 -0.0132 -1.0851 -0.3638 27772TIP3 H237940 2.638 9.230 3.255 0.5106 0.2143 -1.1711 27773TIP3 OH237941 5.793 4.688 2.659 -0.1541 0.2379 0.1065 27773TIP3 H137942 5.788 4.688 2.564 -0.0986 2.4824 0.0558 27773TIP3 H237943 5.863 4.626 2.680 -0.8787 -1.0873 -1.2187 27774TIP3 OH237944 1.814 4.455 1.394 -0.1522 0.3795 -0.5717 27774TIP3 H137945 1.756 4.523 1.360 -1.3884 -1.6150 -2.7138 27774TIP3 H237946 1.764 4.413 1.463 -0.1662 0.4103 -0.5630 27775TIP3 OH237947 2.846 0.365 19.435 -1.2401 -0.1332 -0.0716 27775TIP3 H137948 2.757 0.363 19.398 -0.6694 0.7710 -1.6126 27775TIP3 H237949 2.881 0.449 19.406 0.7489 -1.2354 -1.0437 27776TIP3 OH237950 6.435 6.360 20.408 0.7216 -0.0764 -0.9823 27776TIP3 H137951 6.349 6.324 20.388 1.3266 -1.1561 -1.7537 27776TIP3 H237952 6.483 6.356 20.325 1.1545 1.5876 -0.8448 27777TIP3 OH237953 6.392 7.811 20.091 -0.1689 -0.0750 0.2085 27777TIP3 H137954 6.369 7.792 20.181 0.8038 0.8662 0.6751 27777TIP3 H237955 6.486 7.792 20.085 -0.0322 0.7120 -0.3513 27778TIP3 OH237956 4.570 5.180 21.279 -0.1494 -0.1245 -0.7642 27778TIP3 H137957 4.590 5.089 21.259 0.2744 -1.0955 3.1793 27778TIP3 H237958 4.644 5.229 21.242 1.0144 -1.7365 -0.7001 27779TIP3 OH237959 10.721 7.861 22.229 -0.1802 0.4254 -0.5135 27779TIP3 H137960 10.773 7.916 22.288 0.1552 -0.1036 -0.3135 27779TIP3 H237961 10.724 7.774 22.268 -1.4149 0.4250 -0.3687 27780TIP3 OH237962 8.664 7.079 2.117 -0.0847 0.0088 0.0947 27780TIP3 H137963 8.665 7.124 2.033 1.3729 1.9304 1.0576 27780TIP3 H237964 8.611 7.135 2.174 0.1413 -0.5043 0.8302 27781TIP3 OH237965 3.746 3.889 18.787 -0.5787 -0.0042 0.0570 27781TIP3 H137966 3.689 3.813 18.801 0.4684 -1.2122 -1.8897 27781TIP3 H237967 3.788 3.872 18.703 1.7171 1.4580 0.8362 27782TIP3 OH237968 7.533 11.267 21.846 -0.2869 -0.0543 -0.3904 27782TIP3 H137969 7.581 11.350 21.844 -0.4170 0.0518 0.5796 27782TIP3 H237970 7.556 11.224 21.764 1.3131 0.0680 -0.0353 27783TIP3 OH237971 3.711 8.678 0.515 -0.3931 -0.0226 0.0713 27783TIP3 H137972 3.665 8.704 0.435 1.6853 -0.2969 -1.2914 27783TIP3 H237973 3.750 8.593 0.494 -1.7460 -1.2682 2.2403 27784TIP3 OH237974 6.314 1.665 22.304 0.3112 -0.0551 -0.2937 27784TIP3 H137975 6.235 1.696 22.259 2.2012 0.4994 -3.5573 27784TIP3 H237976 6.307 1.570 22.302 -0.3666 -0.0128 -0.3218 27785TIP3 OH237977 4.124 8.929 19.205 0.3694 -0.0013 0.1168 27785TIP3 H137978 4.060 8.991 19.240 -0.2255 -1.1060 1.0711 27785TIP3 H237979 4.143 8.870 19.279 3.3220 0.9144 0.2304 27786TIP3 OH237980 11.226 3.065 0.590 -0.1340 0.0939 -0.2284 27786TIP3 H137981 11.143 3.066 0.637 -1.1649 -0.9697 -1.9086 27786TIP3 H237982 11.287 3.110 0.648 -1.1599 -1.6144 2.3706 27787TIP3 OH237983 2.731 1.344 0.440 0.1829 -0.3214 0.3795 27787TIP3 H137984 2.769 1.430 0.420 2.6026 -1.2840 0.5293 27787TIP3 H237985 2.689 1.356 0.525 -0.2102 0.8858 0.0438 27788TIP3 OH237986 6.276 8.014 2.862 0.1302 0.0131 -0.0845 27788TIP3 H137987 6.296 8.078 2.793 1.0731 -0.5716 -0.3673 27788TIP3 H237988 6.350 7.954 2.861 0.4729 0.3290 1.8468 27789TIP3 OH237989 4.118 11.326 2.279 -0.2506 -0.0114 -0.2178 27789TIP3 H137990 4.128 11.391 2.348 -1.0381 1.5888 -1.5455 27789TIP3 H237991 4.040 11.277 2.303 0.3646 -0.5055 0.8101 27790TIP3 OH237992 3.159 4.332 2.480 0.3700 -0.3160 -0.1390 27790TIP3 H137993 3.193 4.260 2.533 0.7208 0.9441 1.4296 27790TIP3 H237994 3.068 4.342 2.508 0.0898 -0.6155 -0.9040 27791TIP3 OH237995 6.015 6.866 1.543 0.6792 0.4758 0.2579 27791TIP3 H137996 6.083 6.799 1.541 -1.2665 -1.6109 -1.0622 27791TIP3 H237997 6.058 6.946 1.513 2.6010 -0.6999 -0.2581 27792TIP3 OH237998 1.888 0.999 0.073 -0.0959 0.4763 0.0750 27792TIP3 H137999 1.843 1.001 0.157 -0.4815 -1.0361 -0.0515 27792TIP3 H238000 1.817 1.006 0.008 -0.0599 -0.6535 -0.1151 27793TIP3 OH238001 9.645 8.077 22.471 -0.1202 -0.0816 0.2957 27793TIP3 H138002 9.551 8.090 22.457 0.3126 1.3046 -1.8606 27793TIP3 H238003 9.667 8.002 22.416 0.0384 -0.4256 0.8261 27794TIP3 OH238004 0.503 8.899 1.393 -0.1361 0.3516 0.3180 27794TIP3 H138005 0.430 8.851 1.356 1.5710 0.3796 -3.5110 27794TIP3 H238006 0.475 8.990 1.394 -0.8094 0.1481 0.8192 27795TIP3 OH238007 7.017 4.147 20.692 -0.0043 -0.0031 0.4919 27795TIP3 H138008 6.991 4.059 20.665 -0.6641 0.0869 0.8021 27795TIP3 H238009 7.053 4.135 20.780 0.7394 -0.0844 0.1828 27796TIP3 OH238010 2.258 7.398 22.115 0.3526 0.2371 0.1878 27796TIP3 H138011 2.173 7.367 22.147 -0.5977 -0.0372 -2.3553 27796TIP3 H238012 2.309 7.319 22.102 1.1587 0.4201 1.9884 27797TIP3 OH238013 4.322 2.922 1.529 0.4678 0.0492 0.3047 27797TIP3 H138014 4.314 2.857 1.599 -1.6428 -0.0987 -0.0165 27797TIP3 H238015 4.284 3.002 1.566 -0.8102 -0.0739 -0.6850 27798TIP3 OH238016 5.257 1.349 2.935 -1.0113 0.0058 -0.1217 27798TIP3 H138017 5.225 1.439 2.944 -1.3542 -0.1985 0.8469 27798TIP3 H238018 5.312 1.336 3.012 -0.2703 -0.3393 -0.7003 27799TIP3 OH238019 1.562 5.106 19.979 -0.2771 0.1204 0.0586 27799TIP3 H138020 1.656 5.101 19.997 0.0360 4.0334 0.4400 27799TIP3 H238021 1.536 5.016 19.959 3.3223 -1.2650 0.8816 27800TIP3 OH238022 2.751 0.040 19.540 0.3921 -0.1755 0.1595 27800TIP3 H138023 2.761 0.070 19.449 -0.2345 1.3779 0.5807 27800TIP3 H238024 2.693 -0.036 19.534 -1.1330 1.0132 -0.5763 27801TIP3 OH238025 3.345 7.795 1.208 0.0882 -0.5008 -0.2656 27801TIP3 H138026 3.372 7.803 1.117 -0.1893 1.8695 -0.1857 27801TIP3 H238027 3.276 7.860 1.219 -0.3753 -1.2134 1.4843 27802TIP3 OH238028 2.417 3.625 2.599 -0.7652 -0.3216 -0.4637 27802TIP3 H138029 2.335 3.618 2.551 -0.7075 -1.8579 -0.3821 27802TIP3 H238030 2.439 3.535 2.622 0.8345 0.0780 -0.3003 27803TIP3 OH238031 1.105 7.895 1.150 0.3723 -0.3089 -0.0943 27803TIP3 H138032 1.185 7.946 1.135 0.3400 -1.0085 -3.1676 27803TIP3 H238033 1.038 7.961 1.167 1.0194 0.4670 -0.4817 27804TIP3 OH238034 5.841 5.713 0.420 0.6533 0.1394 0.2465 27804TIP3 H138035 5.780 5.726 0.347 0.0826 -2.9176 0.0250 27804TIP3 H238036 5.914 5.664 0.383 1.5799 0.7027 1.2526 27805TIP3 OH238037 7.188 0.944 20.197 0.1805 0.2109 0.7626 27805TIP3 H138038 7.218 1.030 20.169 0.9488 -0.4586 -0.5403 27805TIP3 H238039 7.267 0.898 20.226 0.2419 -0.9709 -1.1069 27806TIP3 OH238040 6.558 2.046 0.541 -0.4908 -0.1271 0.1209 27806TIP3 H138041 6.642 2.000 0.540 -0.0518 0.6587 0.2216 27806TIP3 H238042 6.581 2.139 0.538 -1.3945 0.0874 -1.4164 27807TIP3 OH238043 9.175 0.145 3.072 0.1400 -0.3134 0.3706 27807TIP3 H138044 9.115 0.204 3.117 -1.0320 0.1995 -1.7088 27807TIP3 H238045 9.258 0.154 3.119 -0.6593 1.1064 1.5997 27808TIP3 OH238046 0.988 4.437 1.597 0.4305 -0.2576 0.3809 27808TIP3 H138047 1.027 4.446 1.510 1.4258 0.9465 0.9140 27808TIP3 H238048 1.002 4.345 1.620 2.9164 0.0806 0.4916 27809TIP3 OH238049 2.661 2.347 2.733 -0.0441 0.1768 0.1793 27809TIP3 H138050 2.609 2.427 2.724 -0.7288 -0.1012 1.3801 27809TIP3 H238051 2.597 2.279 2.750 0.4311 -0.8700 -1.9368 27810TIP3 OH238052 10.909 2.564 21.614 -0.6610 0.3212 0.1984 27810TIP3 H138053 10.825 2.519 21.602 -1.0950 0.8588 1.1126 27810TIP3 H238054 10.885 2.652 21.642 0.2028 0.7911 -0.4949 27811TIP3 OH238055 0.741 11.039 0.857 -0.6228 -0.3135 -0.4313 27811TIP3 H138056 0.733 11.134 0.858 -0.6864 -0.3176 -0.5636 27811TIP3 H238057 0.809 11.021 0.792 0.6557 -0.2624 0.8197 27812TIP3 OH238058 7.959 5.927 22.202 -0.0513 0.1643 0.4369 27812TIP3 H138059 7.940 6.019 22.218 0.3613 0.4000 -0.3690 27812TIP3 H238060 7.939 5.883 22.285 1.1157 1.1793 1.2992 27813TIP3 OH238061 10.613 0.337 19.992 0.5380 -0.5399 0.6863 27813TIP3 H138062 10.549 0.268 19.976 0.1559 0.4289 -2.7351 27813TIP3 H238063 10.569 0.399 20.050 -0.0274 -1.8905 1.7455 27814TIP3 OH238064 6.667 11.461 19.610 -0.1295 0.0762 -0.0539 27814TIP3 H138065 6.755 11.484 19.641 -0.9730 0.7876 1.9146 27814TIP3 H238066 6.681 11.380 19.560 1.3119 -1.4624 2.5817 27815TIP3 OH238067 6.956 4.498 2.860 0.0444 0.2524 0.1406 27815TIP3 H138068 6.985 4.432 2.922 1.6689 -0.5632 -1.4054 27815TIP3 H238069 6.985 4.581 2.898 0.7821 -0.2097 0.6156 27816TIP3 OH238070 7.211 5.692 20.832 -0.3432 -0.3562 -0.0888 27816TIP3 H138071 7.256 5.728 20.755 -0.1554 -0.2222 0.0808 27816TIP3 H238072 7.193 5.769 20.887 -1.1668 -0.3579 -0.3530 27817TIP3 OH238073 3.676 2.876 3.235 0.4146 -0.1992 0.1341 27817TIP3 H138074 3.633 2.891 3.150 1.7590 -0.1159 -0.5489 27817TIP3 H238075 3.625 2.929 3.297 -1.1364 -0.9419 -0.4326 27818TIP3 OH238076 5.383 5.780 1.783 0.3243 -0.3867 -0.1541 27818TIP3 H138077 5.426 5.856 1.744 1.7714 -1.7234 -1.2977 27818TIP3 H238078 5.324 5.748 1.715 -0.0160 -0.5091 0.1913 27819TIP3 OH238079 4.914 6.672 1.921 0.5061 -0.2986 -0.4882 27819TIP3 H138080 4.834 6.656 1.871 0.3082 -0.5560 -0.1025 27819TIP3 H238081 4.930 6.589 1.968 -0.9319 0.7634 2.1125 27820TIP3 OH238082 8.945 6.511 20.546 0.1580 -0.2649 -0.0209 27820TIP3 H138083 8.912 6.429 20.510 0.5054 -1.1166 1.4950 27820TIP3 H238084 8.898 6.522 20.629 0.5252 0.7684 0.0647 27821TIP3 OH238085 8.869 3.843 19.904 0.2440 -0.0711 0.1389 27821TIP3 H138086 8.906 3.785 19.837 0.1540 -1.4937 1.2704 27821TIP3 H238087 8.944 3.864 19.960 0.0573 0.0385 0.3438 27822TIP3 OH238088 0.014 8.709 20.240 0.4565 0.0911 -0.0185 27822TIP3 H138089 -0.029 8.702 20.155 0.8387 -0.1292 -0.1924 27822TIP3 H238090 0.108 8.712 20.220 0.5532 -0.0498 0.3993 27823TIP3 OH238091 5.680 6.923 20.362 0.5120 0.2810 -0.0803 27823TIP3 H138092 5.602 6.875 20.335 1.4379 -0.7436 -1.0279 27823TIP3 H238093 5.752 6.881 20.315 1.3372 2.8308 -1.3294 27824TIP3 OH238094 3.257 10.451 2.502 0.1855 0.2342 0.2962 27824TIP3 H138095 3.349 10.465 2.477 -0.0643 0.4264 -0.5282 27824TIP3 H238096 3.219 10.539 2.500 -0.2696 0.0287 -0.4070 27825TIP3 OH238097 3.069 1.612 0.431 -0.1285 0.3665 0.2823 27825TIP3 H138098 3.047 1.679 0.495 0.8929 0.4415 0.5559 27825TIP3 H238099 3.152 1.640 0.394 -2.3554 2.4466 -3.8986 27826TIP3 OH238100 4.789 5.439 4.488 -0.0696 0.0708 0.3110 27826TIP3 H138101 4.735 5.511 4.520 0.8842 1.0622 -0.2457 27826TIP3 H238102 4.878 5.462 4.515 0.4169 -0.2908 -0.9194 27827TIP3 OH238103 5.232 10.429 22.418 -0.1313 0.4211 0.0599 27827TIP3 H138104 5.255 10.394 22.504 1.4962 1.8092 0.2387 27827TIP3 H238105 5.293 10.384 22.358 0.2878 1.1150 -0.0408 27828TIP3 OH238106 10.583 2.703 0.922 -0.3196 -0.3943 0.7388 27828TIP3 H138107 10.643 2.630 0.905 -1.0671 -1.4800 2.4936 27828TIP3 H238108 10.516 2.666 0.979 -1.4406 1.3639 0.6241 27829TIP3 OH238109 5.005 3.768 20.145 0.0742 -0.7213 -0.1962 27829TIP3 H138110 5.043 3.682 20.162 -0.4331 -1.2549 -1.5723 27829TIP3 H238111 4.950 3.786 20.221 1.0143 -1.1159 0.6003 27830TIP3 OH238112 7.631 10.814 21.541 0.1056 0.4612 0.1754 27830TIP3 H138113 7.586 10.730 21.553 -0.1039 0.5157 -0.2340 27830TIP3 H238114 7.563 10.874 21.512 -0.5046 1.6420 3.5771 27831TIP3 OH238115 6.705 4.722 2.267 0.2360 0.5277 0.2036 27831TIP3 H138116 6.644 4.738 2.339 -0.0394 -0.5353 0.2126 27831TIP3 H238117 6.790 4.747 2.303 0.4278 -1.9618 1.6675 27832TIP3 OH238118 3.929 0.353 0.267 -0.3034 0.3085 -0.3601 27832TIP3 H138119 4.012 0.401 0.267 -0.0277 -0.1589 0.1503 27832TIP3 H238120 3.917 0.325 0.357 -0.8624 0.0941 -0.4942 27833TIP3 OH238121 5.644 6.864 20.840 -0.1185 -0.0661 -0.4427 27833TIP3 H138122 5.712 6.929 20.823 -1.2218 0.8231 -1.6765 27833TIP3 H238123 5.634 6.818 20.757 -0.1574 -1.0413 0.0903 27834TIP3 OH238124 8.683 3.892 0.983 0.3393 -0.1553 -0.1771 27834TIP3 H138125 8.735 3.967 1.012 -0.6695 0.8108 -0.7896 27834TIP3 H238126 8.693 3.892 0.887 0.4996 -0.9377 -0.1653 27835TIP3 OH238127 1.847 7.705 3.619 -0.7820 0.1344 0.2128 27835TIP3 H138128 1.813 7.616 3.627 2.2238 -1.4456 -2.5950 27835TIP3 H238129 1.787 7.748 3.558 -1.7839 -0.1553 0.9641 27836TIP3 OH238130 0.678 4.991 21.776 -0.3755 0.0091 -0.1109 27836TIP3 H138131 0.658 4.897 21.783 -2.6735 0.2173 -2.3742 27836TIP3 H238132 0.670 5.024 21.865 -0.5429 -1.7731 0.5755 27837TIP3 OH238133 4.963 9.759 0.187 -0.5970 0.1312 0.0049 27837TIP3 H138134 4.938 9.805 0.106 0.6444 1.2058 0.2044 27837TIP3 H238135 4.994 9.674 0.157 0.7076 0.8424 -0.7706 27838TIP3 OH238136 9.549 1.014 19.257 -0.8334 0.8235 0.3110 27838TIP3 H138137 9.629 1.026 19.206 0.0801 0.1097 1.5265 27838TIP3 H238138 9.562 1.068 19.335 -1.6777 0.9262 0.3980 27839TIP3 OH238139 5.731 5.772 2.192 -0.8822 -0.0096 -0.4040 27839TIP3 H138140 5.809 5.789 2.244 -0.5352 -0.3184 -0.8193 27839TIP3 H238141 5.752 5.805 2.104 -0.5785 -1.5792 -0.9589 27840TIP3 OH238142 6.047 4.405 1.040 -0.3552 -0.2319 -0.0417 27840TIP3 H138143 6.041 4.374 1.131 -2.3770 1.6718 0.5838 27840TIP3 H238144 6.086 4.492 1.047 1.2299 -0.7984 -1.2602 27841TIP3 OH238145 2.583 7.371 1.917 0.3749 -0.5187 -0.0661 27841TIP3 H138146 2.529 7.340 1.990 2.5640 -0.9373 1.4819 27841TIP3 H238147 2.583 7.466 1.927 -0.2496 -0.5014 -0.2084 27842TIP3 OH238148 9.339 11.436 21.288 -0.8250 -0.2379 0.2308 27842TIP3 H138149 9.271 11.483 21.239 -0.8205 0.1614 0.5984 27842TIP3 H238150 9.369 11.499 21.353 0.6391 -0.0522 -0.5855 27843TIP3 OH238151 5.196 10.313 22.097 -0.2440 0.6986 0.4931 27843TIP3 H138152 5.253 10.248 22.137 -0.4997 0.7674 0.9735 27843TIP3 H238153 5.233 10.397 22.125 -0.5418 0.7442 0.7592 27844TIP3 OH238154 9.642 10.855 1.772 0.4987 -0.1544 0.2188 27844TIP3 H138155 9.611 10.912 1.842 1.6467 1.5140 -0.5568 27844TIP3 H238156 9.620 10.901 1.692 -2.0010 -2.6475 -0.6962 27845TIP3 OH238157 2.122 10.031 21.025 0.1830 -0.1446 0.6172 27845TIP3 H138158 2.056 10.042 20.957 0.0911 -0.6023 0.6280 27845TIP3 H238159 2.189 10.096 21.004 0.6578 -0.9692 -0.5181 27846TIP3 OH238160 9.059 9.642 3.150 -0.4945 -0.0873 0.0472 27846TIP3 H138161 9.113 9.568 3.125 0.5763 0.5329 0.4578 27846TIP3 H238162 9.002 9.609 3.219 1.2938 -0.0831 1.5902 27847TIP3 OH238163 0.533 5.993 18.429 0.0725 0.6618 0.2339 27847TIP3 H138164 0.600 5.945 18.477 -0.1725 -0.6144 -0.6710 27847TIP3 H238165 0.537 6.082 18.465 1.1231 0.1960 1.3243 27848TIP3 OH238166 0.932 6.149 20.608 -0.0509 -0.0805 -0.7352 27848TIP3 H138167 0.964 6.106 20.528 0.5203 -2.0047 0.4531 27848TIP3 H238168 0.839 6.167 20.590 -0.0141 -0.7820 -1.7102 27849TIP3 OH238169 2.195 4.388 22.249 0.4296 0.3832 -0.0684 27849TIP3 H138170 2.167 4.476 22.226 -0.2413 -0.0662 -1.0636 27849TIP3 H238171 2.269 4.370 22.191 -0.9249 -0.5538 -1.5906 27850TIP3 OH238172 8.558 1.009 0.398 0.1490 -0.6090 0.9385 27850TIP3 H138173 8.486 1.067 0.373 -0.0295 -0.8389 0.9199 27850TIP3 H238174 8.637 1.064 0.391 0.1805 -0.8292 -0.7099 27851TIP3 OH238175 4.156 2.647 20.538 0.0845 0.1479 0.0293 27851TIP3 H138176 4.225 2.713 20.546 0.1892 0.0928 -0.3905 27851TIP3 H238177 4.201 2.569 20.506 -0.1754 0.1128 -0.2528 27852TIP3 OH238178 10.117 8.487 2.574 0.0559 -0.0376 0.1349 27852TIP3 H138179 10.139 8.574 2.541 1.3161 0.0012 1.0115 27852TIP3 H238180 10.185 8.430 2.538 -0.7792 -0.6789 -0.4580 27853TIP3 OH238181 5.830 8.527 21.148 0.3522 0.0283 0.4703 27853TIP3 H138182 5.889 8.461 21.183 1.4357 0.5708 -0.2837 27853TIP3 H238183 5.785 8.484 21.076 -0.8051 -0.6328 1.5332 27854TIP3 OH238184 3.027 3.261 18.742 0.4735 0.0304 0.2349 27854TIP3 H138185 3.043 3.192 18.678 0.8525 0.5357 -0.2189 27854TIP3 H238186 2.936 3.247 18.770 0.6636 -0.8864 0.4437 27855TIP3 OH238187 1.407 -0.005 1.743 -0.0930 -0.0299 0.0880 27855TIP3 H138188 1.351 -0.057 1.686 -2.7766 0.7681 1.7970 27855TIP3 H238189 1.438 0.066 1.688 -0.6070 -0.6066 -0.9742 27856TIP3 OH238190 1.939 8.045 1.674 0.5195 -0.0171 0.3130 27856TIP3 H138191 1.902 8.133 1.683 -1.4555 -0.6248 -1.0950 27856TIP3 H238192 2.010 8.054 1.611 -0.2369 0.4605 -0.4931 27857TIP3 OH238193 6.292 1.571 19.772 -0.0600 0.7749 0.1352 27857TIP3 H138194 6.257 1.626 19.702 1.0822 0.8840 -0.3733 27857TIP3 H238195 6.378 1.609 19.792 0.4459 -0.4062 0.2575 27858TIP3 OH238196 1.729 1.420 21.762 0.1987 0.9859 0.2595 27858TIP3 H138197 1.758 1.495 21.815 -2.1306 0.9209 1.7512 27858TIP3 H238198 1.653 1.452 21.714 1.6275 0.7173 -2.4087 27859TIP3 OH238199 6.677 3.158 19.397 -0.1285 -0.4238 -0.0184 27859TIP3 H138200 6.600 3.193 19.352 -0.7916 0.7004 1.8729 27859TIP3 H238201 6.653 3.068 19.418 -0.1020 -0.7236 -1.1874 27860TIP3 OH238202 10.624 0.530 3.001 0.1494 -0.2364 -0.1080 27860TIP3 H138203 10.621 0.530 3.097 2.1942 -0.6725 -0.0059 27860TIP3 H238204 10.604 0.621 2.977 3.1800 0.8262 0.9558 27861TIP3 OH238205 6.428 5.940 21.594 -0.0859 -0.1483 0.2669 27861TIP3 H138206 6.491 5.870 21.607 0.6486 0.3759 -0.3726 27861TIP3 H238207 6.442 5.969 21.504 1.1313 2.2757 1.1566 27862TIP3 OH238208 9.120 4.495 0.741 -0.1159 -0.7636 0.1846 27862TIP3 H138209 9.037 4.447 0.747 -0.5714 0.0513 0.6984 27862TIP3 H238210 9.142 4.494 0.648 -2.7747 2.3400 -0.6551 27863TIP3 OH238211 2.600 9.136 20.763 0.3149 0.6998 0.3348 27863TIP3 H138212 2.615 9.130 20.669 -0.7967 0.3351 0.1692 27863TIP3 H238213 2.513 9.176 20.771 0.1888 0.2803 1.1908 27864TIP3 OH238214 4.920 1.445 19.068 0.2248 -0.2550 -0.2634 27864TIP3 H138215 4.848 1.472 19.011 -1.3754 0.0444 1.8095 27864TIP3 H238216 4.920 1.350 19.062 -1.8442 -0.4290 1.3553 27865TIP3 OH238217 3.147 3.837 20.917 0.3489 -0.1267 -0.3571 27865TIP3 H138218 3.126 3.926 20.945 0.2422 0.1365 -1.2522 27865TIP3 H238219 3.064 3.800 20.889 0.4745 -0.3442 -0.4501 27866TIP3 OH238220 3.315 5.297 20.076 -0.3854 0.4282 -0.2460 27866TIP3 H138221 3.387 5.338 20.029 -0.7222 -1.2311 -2.3673 27866TIP3 H238222 3.357 5.235 20.136 0.0069 1.8710 1.0452 27867TIP3 OH238223 6.090 2.930 4.151 -0.3627 0.8452 0.0793 27867TIP3 H138224 6.177 2.905 4.121 -0.5932 -0.9624 0.8244 27867TIP3 H238225 6.042 2.953 4.072 0.0362 -0.6105 -0.6086 27868TIP3 OH238226 6.409 2.311 2.810 -0.2070 0.1066 0.1802 27868TIP3 H138227 6.499 2.345 2.812 0.0779 -0.6235 2.2377 27868TIP3 H238228 6.394 2.287 2.718 2.1862 -1.0069 0.0109 27869TIP3 OH238229 0.852 3.833 0.777 -0.0746 -0.0607 0.0508 27869TIP3 H138230 0.761 3.826 0.748 -0.6805 1.9528 1.3016 27869TIP3 H238231 0.857 3.777 0.854 -0.0642 -0.7252 -0.4301 27870TIP3 OH238232 0.391 2.451 1.858 -0.1405 0.1442 -0.3258 27870TIP3 H138233 0.421 2.475 1.946 -0.8193 0.9614 -0.3021 27870TIP3 H238234 0.470 2.450 1.804 0.6046 -2.3168 0.6648 27871TIP3 OH238235 8.901 11.050 3.241 -0.0260 -0.3714 0.5229 27871TIP3 H138236 8.888 11.038 3.335 0.7858 -2.0072 0.4665 27871TIP3 H238237 8.996 11.045 3.229 -0.1072 0.0007 -0.3625 27872TIP3 OH238238 4.408 7.322 21.434 0.3831 0.3248 -0.0029 27872TIP3 H138239 4.370 7.409 21.446 0.3492 0.5025 -1.1820 27872TIP3 H238240 4.454 7.329 21.350 -1.1657 -1.3257 -1.0610 27873TIP3 OH238241 0.994 0.893 1.283 -0.2590 -0.3001 -0.1606 27873TIP3 H138242 1.089 0.889 1.298 -0.1506 -0.6092 -0.9085 27873TIP3 H238243 0.983 0.956 1.213 -0.7168 0.6227 0.7133 27874TIP3 OH238244 4.015 4.402 2.613 0.1263 -0.5725 0.3194 27874TIP3 H138245 4.053 4.390 2.700 -2.1167 0.6666 1.5375 27874TIP3 H238246 4.022 4.496 2.597 1.0935 -0.8600 -1.1834 27875TIP3 OH238247 4.532 4.998 1.843 -0.3572 0.2200 -0.0783 27875TIP3 H138248 4.603 5.063 1.839 -0.7664 0.9889 3.0223 27875TIP3 H238249 4.452 5.049 1.828 -0.5571 0.1608 0.7534 27876TIP3 OH238250 5.156 4.608 4.269 0.3222 -0.0332 0.0871 27876TIP3 H138251 5.191 4.545 4.206 1.3251 2.4554 -2.0686 27876TIP3 H238252 5.097 4.557 4.324 -0.1184 -2.5467 -2.4645 27877TIP3 OH238253 3.652 4.679 1.947 -0.2630 -0.0234 -0.4704 27877TIP3 H138254 3.693 4.641 2.024 -0.4906 0.0141 -0.3280 27877TIP3 H238255 3.667 4.773 1.955 1.8023 -0.1989 -1.7041 27878TIP3 OH238256 5.516 2.801 4.131 -0.2616 -0.4107 -0.3961 27878TIP3 H138257 5.560 2.800 4.216 1.0053 -0.6069 -1.0351 27878TIP3 H238258 5.507 2.894 4.110 0.2579 -0.3737 -0.4632 27879TIP3 OH238259 8.914 4.675 1.171 -0.1000 0.6056 -0.3040 27879TIP3 H138260 8.981 4.606 1.176 0.7725 1.3829 -0.9598 27879TIP3 H238261 8.913 4.714 1.258 0.0871 0.3953 -0.2045 27880TIP3 OH238262 5.216 10.275 2.044 -0.1504 -0.7380 -0.1678 27880TIP3 H138263 5.230 10.261 1.950 0.9351 0.4217 -0.2160 27880TIP3 H238264 5.245 10.194 2.085 0.7056 -0.7552 -0.7628 27881TIP3 OH238265 3.366 1.910 0.233 0.0008 -0.1239 0.2682 27881TIP3 H138266 3.321 1.844 0.286 0.3034 -0.4755 0.0916 27881TIP3 H238267 3.456 1.877 0.226 0.4910 0.9403 1.2506 27882TIP3 OH238268 11.369 7.892 21.392 -0.6956 0.0160 0.3077 27882TIP3 H138269 11.303 7.871 21.326 0.0056 0.3118 -0.5094 27882TIP3 H238270 11.452 7.892 21.344 -0.2024 0.5490 1.1300 27883TIP3 OH238271 10.710 3.731 2.347 -0.4964 -0.4265 -0.1737 27883TIP3 H138272 10.622 3.697 2.363 -0.4692 -0.4131 0.0120 27883TIP3 H238273 10.768 3.658 2.367 -0.4253 -0.2134 0.4324 27884TIP3 OH238274 8.118 5.718 1.751 0.0364 -0.3107 -0.3160 27884TIP3 H138275 8.109 5.812 1.769 2.3577 -0.1011 0.0126 27884TIP3 H238276 8.042 5.697 1.696 0.8176 2.3444 -2.6309 27885TIP3 OH238277 10.004 4.731 21.908 0.3508 0.2783 -0.1616 27885TIP3 H138278 10.078 4.755 21.963 2.0436 -0.9570 -1.7998 27885TIP3 H238279 10.041 4.716 21.821 -1.2371 -3.3565 -0.4251 27886TIP3 OH238280 1.587 1.007 0.101 -0.5444 -0.2488 -0.5973 27886TIP3 H138281 1.518 1.019 0.036 -0.1071 2.0293 -0.7164 27886TIP3 H238282 1.583 1.086 0.155 1.4253 -0.4303 -0.1124 27887TIP3 OH238283 10.115 4.482 1.421 -0.5435 -0.3550 -0.0447 27887TIP3 H138284 10.103 4.396 1.461 0.1361 -1.3329 -1.8452 27887TIP3 H238285 10.032 4.501 1.378 -0.3230 -0.6360 -0.5992 27888TIP3 OH238286 4.259 3.619 0.333 0.3455 -0.2302 -0.0106 27888TIP3 H138287 4.172 3.600 0.297 0.2152 0.7485 -0.2474 27888TIP3 H238288 4.258 3.578 0.420 -0.9664 1.1129 0.6551 27889TIP3 OH238289 1.187 5.535 2.444 0.0219 0.5222 -0.0179 27889TIP3 H138290 1.196 5.488 2.527 -1.9811 0.9590 0.5053 27889TIP3 H238291 1.156 5.622 2.470 -1.5206 0.3749 -1.2336 27890TIP3 OH238292 0.779 9.252 20.075 0.2781 0.6161 0.5564 27890TIP3 H138293 0.730 9.171 20.088 1.9152 -0.2539 1.5685 27890TIP3 H238294 0.723 9.320 20.113 0.1658 -0.4540 2.4199 27891TIP3 OH238295 3.679 0.124 21.731 -0.1053 -0.4169 0.4802 27891TIP3 H138296 3.613 0.123 21.801 -0.1137 -0.2138 0.4757 27891TIP3 H238297 3.709 0.033 21.725 2.0342 0.0446 2.7628 27892TIP3 OH238298 3.977 4.508 21.109 -0.2971 0.3235 0.7069 27892TIP3 H138299 3.883 4.525 21.114 -0.9784 -1.9986 -1.7595 27892TIP3 H238300 3.991 4.434 21.168 -0.8163 -1.6289 -1.4574 27893TIP3 OH238301 10.433 1.585 21.375 -0.4161 -0.1671 -0.0778 27893TIP3 H138302 10.452 1.670 21.415 0.9305 -0.2962 -0.4001 27893TIP3 H238303 10.339 1.588 21.357 -0.4684 1.0872 0.2879 27894TIP3 OH238304 11.101 4.781 21.137 0.1699 0.1030 -0.2580 27894TIP3 H138305 11.144 4.862 21.167 -0.1598 0.0664 0.3108 27894TIP3 H238306 11.155 4.753 21.063 0.3660 0.7734 -0.3818 27895TIP3 OH238307 10.253 5.653 1.587 0.6456 -0.5720 0.5487 27895TIP3 H138308 10.258 5.731 1.643 -1.7604 -0.6473 0.9684 27895TIP3 H238309 10.322 5.666 1.522 -0.4614 2.6259 -0.2040 27896TIP3 OH238310 7.560 2.688 21.516 -0.3409 -0.6022 0.0368 27896TIP3 H138311 7.628 2.666 21.453 0.8124 0.4838 0.8684 27896TIP3 H238312 7.512 2.760 21.475 -0.4875 -0.8384 -0.2075 27897TIP3 OH238313 2.943 8.751 20.374 0.3660 -0.1172 -0.0267 27897TIP3 H138314 2.913 8.833 20.414 -0.3941 0.9708 -2.5679 27897TIP3 H238315 2.991 8.706 20.443 -0.0355 2.0149 1.7542 27898TIP3 OH238316 5.174 7.191 2.345 -0.4736 -0.0367 0.2140 27898TIP3 H138317 5.244 7.241 2.388 -0.4275 0.5422 -0.5027 27898TIP3 H238318 5.186 7.208 2.251 0.4902 -2.6449 -0.2197 27899TIP3 OH238319 10.596 7.659 22.472 0.4088 0.1340 -0.2717 27899TIP3 H138320 10.532 7.670 22.402 0.0459 1.3992 0.2174 27899TIP3 H238321 10.612 7.748 22.504 2.4094 -0.1609 -0.3574 27900TIP3 OH238322 6.966 1.722 3.049 -0.3850 0.0707 0.2424 27900TIP3 H138323 6.903 1.715 3.121 -0.7082 0.3077 -0.0131 27900TIP3 H238324 7.011 1.637 3.049 -0.2767 0.1221 0.8157 27901TIP3 OH238325 7.937 3.881 3.461 -0.0716 -0.4893 0.5270 27901TIP3 H138326 7.911 3.924 3.542 1.3300 -0.0223 0.7598 27901TIP3 H238327 7.960 3.952 3.402 0.7411 -0.8637 0.3737 27902TIP3 OH238328 8.904 8.659 1.846 0.2451 0.0991 0.1358 27902TIP3 H138329 8.939 8.724 1.785 -0.2537 0.7795 0.5559 27902TIP3 H238330 8.964 8.585 1.839 0.9656 0.6954 -0.1791 27903TIP3 OH238331 9.659 2.158 3.249 -0.3375 -0.3249 -0.1658 27903TIP3 H138332 9.681 2.090 3.312 1.9194 0.1899 -0.3061 27903TIP3 H238333 9.684 2.120 3.164 5.1648 1.9303 0.0215 27904TIP3 OH238334 8.453 7.138 20.546 -0.1937 -0.1283 0.0107 27904TIP3 H138335 8.369 7.110 20.511 -1.0899 1.0138 1.1648 27904TIP3 H238336 8.458 7.100 20.634 -0.5842 1.6584 0.8552 27905TIP3 OH238337 5.270 9.078 21.553 0.2229 -0.1009 0.4956 27905TIP3 H138338 5.273 9.078 21.457 0.4872 0.2141 0.4990 27905TIP3 H238339 5.181 9.049 21.575 0.5589 -1.4137 0.1818 27906TIP3 OH238340 0.518 4.162 19.841 -0.0297 -0.4105 0.6056 27906TIP3 H138341 0.445 4.115 19.881 -0.4202 0.2155 0.6308 27906TIP3 H238342 0.483 4.195 19.758 0.9843 -2.3645 -0.6886 27907TIP3 OH238343 2.678 3.567 0.117 -0.1276 -0.0440 -0.0259 27907TIP3 H138344 2.735 3.643 0.102 -1.1108 1.0007 1.2995 27907TIP3 H238345 2.712 3.500 0.057 0.8825 1.3622 -1.1070 27908TIP3 OH238346 0.088 8.942 2.238 -0.3031 0.0528 -0.1547 27908TIP3 H138347 0.105 8.910 2.326 -0.7873 -0.1977 -0.1513 27908TIP3 H238348 -0.007 8.949 2.233 -0.2645 0.3013 -0.5739 27909TIP3 OH238349 1.198 5.233 18.284 -0.4788 0.2357 -0.6912 27909TIP3 H138350 1.224 5.325 18.287 -4.5455 1.5991 -0.7002 27909TIP3 H238351 1.154 5.224 18.200 -0.3186 -1.7178 -0.6036 27910TIP3 OH238352 9.683 0.975 1.681 0.0563 0.1295 -0.3330 27910TIP3 H138353 9.704 0.945 1.593 -1.5121 -0.4245 -0.5555 27910TIP3 H238354 9.729 1.059 1.690 1.9987 -0.8283 -0.8405 27911TIP3 OH238355 10.495 7.436 1.845 -0.1205 0.0111 -0.1296 27911TIP3 H138356 10.515 7.359 1.792 1.3384 -0.3474 0.8754 27911TIP3 H238357 10.405 7.422 1.874 -0.1491 -0.9180 -0.6211 27912TIP3 OH238358 11.206 10.440 0.038 0.2183 0.3097 0.3172 27912TIP3 H138359 11.248 10.364 0.078 -1.4670 -0.7897 0.0961 27912TIP3 H238360 11.117 10.441 0.074 -0.0422 1.7320 -0.2695 27913TIP3 OH238361 6.417 9.991 22.183 0.3942 0.1715 0.1534 27913TIP3 H138362 6.397 10.081 22.156 -1.0406 0.8273 3.0543 27913TIP3 H238363 6.331 9.949 22.193 1.0289 -1.4774 -0.8215 27914TIP3 OH238364 3.842 2.639 1.335 -0.3995 0.1077 -0.1504 27914TIP3 H138365 3.917 2.581 1.351 -1.1919 -1.2130 -1.0697 27914TIP3 H238366 3.766 2.590 1.364 -1.0451 0.9406 -0.3674 27915TIP3 OH238367 8.209 5.641 19.510 -0.0100 -0.2152 0.4387 27915TIP3 H138368 8.192 5.594 19.429 1.6845 -0.5728 0.2479 27915TIP3 H238369 8.288 5.693 19.492 0.5106 -0.4502 1.9057 27916TIP3 OH238370 8.681 5.781 3.998 0.7403 -0.4044 -0.1399 27916TIP3 H138371 8.704 5.791 3.906 2.0129 -0.0455 0.1931 27916TIP3 H238372 8.630 5.701 4.002 0.2909 -0.1909 -1.2156 27917TIP3 OH238373 5.574 11.262 1.327 -0.4191 0.3129 -0.0571 27917TIP3 H138374 5.648 11.319 1.307 0.4113 0.0799 2.0432 27917TIP3 H238375 5.537 11.297 1.408 -1.9983 -0.1825 -0.5204 27918TIP3 OH238376 0.621 0.098 20.549 -0.2893 -0.1020 0.4310 27918TIP3 H138377 0.703 0.050 20.556 -0.6197 -0.4987 2.0833 27918TIP3 H238378 0.647 0.188 20.533 0.3955 -0.4859 -0.7787 27919TIP3 OH238379 8.674 9.613 21.795 0.4461 -0.4111 0.0218 27919TIP3 H138380 8.682 9.708 21.794 -0.5648 -0.3008 -1.6180 27919TIP3 H238381 8.754 9.582 21.838 1.0526 1.1456 0.0570 27920TIP3 OH238382 10.497 7.016 1.089 -0.6787 -0.1072 -0.0807 27920TIP3 H138383 10.569 7.001 1.027 -0.6706 0.4725 -0.2121 27920TIP3 H238384 10.418 7.011 1.036 -0.7270 -0.4930 0.0211 27921TIP3 OH238385 1.044 8.724 21.999 -0.0894 -0.2020 0.0482 27921TIP3 H138386 1.057 8.629 21.989 -0.7358 -0.2655 -0.2353 27921TIP3 H238387 1.094 8.762 21.928 -1.6651 -0.4635 -1.2453 27922TIP3 OH238388 3.833 5.555 21.476 0.4975 0.3030 -0.1225 27922TIP3 H138389 3.861 5.466 21.453 1.6749 0.9192 -1.2086 27922TIP3 H238390 3.738 5.549 21.481 0.6181 -1.4103 1.6632 27923TIP3 OH238391 8.942 5.801 0.717 -0.1451 -0.4232 0.2112 27923TIP3 H138392 8.925 5.875 0.776 0.7857 0.4315 -0.5541 27923TIP3 H238393 8.924 5.724 0.771 0.2608 0.3272 1.4851 27924TIP3 OH238394 5.369 6.268 1.515 0.1466 -0.2459 0.6675 27924TIP3 H138395 5.336 6.339 1.571 1.0082 -2.0497 3.7326 27924TIP3 H238396 5.308 6.196 1.530 0.9184 -1.0721 -0.0690 27925TIP3 OH238397 10.701 2.501 20.986 -0.1885 0.1267 0.3761 27925TIP3 H138398 10.671 2.420 21.028 1.5889 0.5336 2.6430 27925TIP3 H238399 10.728 2.474 20.898 -0.9532 -1.4433 0.5815 27926TIP3 OH238400 9.330 7.513 1.514 -0.6275 -0.0365 0.1236 27926TIP3 H138401 9.307 7.443 1.452 -0.3824 -2.5114 2.6336 27926TIP3 H238402 9.425 7.506 1.523 -0.3798 1.7435 -0.7682 27927TIP3 OH238403 6.112 4.600 2.463 0.4228 0.0115 0.1263 27927TIP3 H138404 6.056 4.588 2.540 -0.6139 0.4356 -0.5317 27927TIP3 H238405 6.106 4.693 2.443 2.6162 0.3828 0.9266 27928TIP3 OH238406 0.679 4.824 0.845 -0.0145 0.3080 0.2732 27928TIP3 H138407 0.702 4.745 0.796 -0.5507 0.3458 -0.0516 27928TIP3 H238408 0.741 4.826 0.918 -0.0655 -0.4765 0.3487 27929TIP3 OH238409 5.966 5.854 2.305 0.0170 -0.3329 0.4637 27929TIP3 H138410 5.991 5.928 2.361 1.3178 0.5651 -1.2090 27929TIP3 H238411 6.013 5.869 2.223 -1.0969 -2.0920 -0.5628 27930TIP3 OH238412 2.886 6.692 0.477 0.7466 0.3797 -0.2049 27930TIP3 H138413 2.796 6.718 0.455 0.5574 0.6534 0.8204 27930TIP3 H238414 2.938 6.718 0.401 0.0258 0.6159 -0.6292 27931TIP3 OH238415 5.671 3.399 3.902 0.2025 -0.3818 -0.7015 27931TIP3 H138416 5.723 3.479 3.908 -2.2686 1.2367 0.8322 27931TIP3 H238417 5.702 3.344 3.974 -0.5458 0.8345 0.5958 27932TIP3 OH238418 1.388 1.581 2.962 -0.3838 0.0891 -0.4710 27932TIP3 H138419 1.333 1.659 2.965 0.2048 0.5004 -0.2594 27932TIP3 H238420 1.474 1.613 2.936 -0.0685 -0.4543 -0.1211 27933TIP3 OH238421 0.680 7.635 22.042 -0.2823 -0.3093 0.0613 27933TIP3 H138422 0.654 7.667 21.956 1.0843 -0.6762 -0.5053 27933TIP3 H238423 0.694 7.714 22.094 -1.8353 -0.0901 0.2043 27934TIP3 OH238424 5.495 1.747 1.163 0.5404 0.3095 -0.0898 27934TIP3 H138425 5.542 1.664 1.155 -0.6119 -0.6764 2.2259 27934TIP3 H238426 5.407 1.729 1.128 0.0427 0.2660 1.1219 27935TIP3 OH238427 5.366 2.842 2.406 0.0005 0.0289 -0.2265 27935TIP3 H138428 5.353 2.868 2.497 0.7115 -0.5119 0.0312 27935TIP3 H238429 5.323 2.912 2.355 0.2723 0.7349 0.4975 27936TIP3 OH238430 4.416 2.133 1.969 0.2490 -0.0482 -0.1309 27936TIP3 H138431 4.428 2.051 1.922 -0.4430 -0.1080 -0.2173 27936TIP3 H238432 4.399 2.198 1.901 1.0357 0.2186 -0.0803 27937TIP3 OH238433 2.595 8.620 3.116 -0.0516 0.3923 -0.4648 27937TIP3 H138434 2.509 8.630 3.156 0.7998 0.6054 1.4186 27937TIP3 H238435 2.580 8.638 3.023 -1.9687 0.7227 -0.1414 27938TIP3 OH238436 10.818 9.050 0.010 0.1856 0.5673 -0.5879 27938TIP3 H138437 10.746 9.112 0.020 -0.0489 0.1035 0.7908 27938TIP3 H238438 10.864 9.054 0.093 0.0654 -1.2308 -0.4022 27939TIP3 OH238439 4.818 7.113 20.512 0.5294 -0.1596 0.4553 27939TIP3 H138440 4.913 7.105 20.522 0.6214 0.3169 0.0086 27939TIP3 H238441 4.801 7.086 20.421 0.4984 1.7509 -0.1407 27940TIP3 OH238442 8.815 0.043 3.496 0.2120 0.3985 -0.3389 27940TIP3 H138443 8.846 0.120 3.447 -1.9620 0.6508 -1.4478 27940TIP3 H238444 8.803 0.075 3.585 0.8159 0.9161 -0.4337 27941TIP3 OH238445 11.077 11.103 1.678 0.2101 -0.3955 0.0588 27941TIP3 H138446 11.104 11.163 1.748 -0.8832 -0.2820 0.4033 27941TIP3 H238447 11.111 11.018 1.705 2.4948 0.1798 -0.8468 27942TIP3 OH238448 7.974 9.525 21.168 -0.3723 0.5592 -0.1357 27942TIP3 H138449 8.060 9.544 21.129 -0.0946 -0.6934 -0.1694 27942TIP3 H238450 7.925 9.484 21.097 -1.2907 1.9673 -0.3463 27943TIP3 OH238451 7.405 1.605 20.219 0.1726 0.4110 0.1792 27943TIP3 H138452 7.472 1.596 20.151 0.9359 0.5273 0.8973 27943TIP3 H238453 7.322 1.599 20.172 0.6861 0.5894 -0.7730 27944TIP3 OH238454 9.314 3.638 18.875 -0.2208 0.3746 0.1988 27944TIP3 H138455 9.225 3.659 18.847 -0.3691 -1.5874 -1.0175 27944TIP3 H238456 9.359 3.614 18.794 1.5960 1.7929 0.7291 27945TIP3 OH238457 8.900 8.419 3.915 0.1119 -0.3504 -0.3373 27945TIP3 H138458 8.936 8.431 4.003 0.1878 -2.3654 -0.0377 27945TIP3 H238459 8.858 8.502 3.894 -0.6091 -0.0827 1.9371 27946TIP3 OH238460 5.131 4.817 1.447 0.2519 -0.4786 0.6982 27946TIP3 H138461 5.077 4.807 1.368 2.0716 -1.9696 -0.4419 27946TIP3 H238462 5.083 4.769 1.515 -1.0465 0.3131 0.3869 27947TIP3 OH238463 8.102 7.233 2.269 0.1798 -0.3932 -0.0800 27947TIP3 H138464 8.124 7.260 2.180 0.4156 0.7603 0.3167 27947TIP3 H238465 8.056 7.149 2.258 -0.7056 0.2386 -1.3563 27948TIP3 OH238466 10.862 6.879 20.078 0.0568 0.5126 -0.0016 27948TIP3 H138467 10.939 6.916 20.034 -0.8393 3.1680 0.4840 27948TIP3 H238468 10.896 6.805 20.128 2.3761 1.8270 0.5067 27949TIP3 OH238469 4.916 0.494 1.428 -0.4232 0.0930 0.3578 27949TIP3 H138470 4.821 0.494 1.421 -0.4667 -2.3665 0.0370 27949TIP3 H238471 4.947 0.513 1.340 -0.5576 1.5644 0.5951 27950TIP3 OH238472 1.939 6.725 19.337 -0.3474 -0.8653 -0.7923 27950TIP3 H138473 1.988 6.729 19.255 -1.8215 -0.7353 -1.7152 27950TIP3 H238474 1.928 6.817 19.362 -1.6354 -0.7746 -1.5777 27951TIP3 OH238475 5.360 5.874 4.322 0.4382 -0.1546 -0.2070 27951TIP3 H138476 5.356 5.819 4.401 -2.3268 0.9459 0.5059 27951TIP3 H238477 5.362 5.811 4.250 2.2601 -1.1727 0.6347 27952TIP3 OH238478 5.267 11.432 0.822 0.7851 -0.0639 0.5730 27952TIP3 H138479 5.350 11.393 0.850 1.2126 0.5703 0.2210 27952TIP3 H238480 5.221 11.361 0.777 1.0233 -0.4906 0.9942 27953TIP3 OH238481 7.438 5.083 20.807 -0.3394 0.6667 -0.3047 27953TIP3 H138482 7.367 5.034 20.765 0.4760 0.0624 -1.0174 27953TIP3 H238483 7.404 5.104 20.894 -0.8360 -0.9404 -0.0698 27954TIP3 OH238484 5.796 5.522 2.710 -0.1498 0.0812 -0.4123 27954TIP3 H138485 5.758 5.458 2.771 -2.2304 0.6069 -1.0696 27954TIP3 H238486 5.811 5.473 2.629 -3.7684 0.7227 -1.6481 27955TIP3 OH238487 1.373 5.983 22.383 -0.7655 -0.4147 0.3334 27955TIP3 H138488 1.352 6.055 22.324 -0.4966 -1.0631 -0.5857 27955TIP3 H238489 1.302 5.983 22.447 -1.7840 -0.4730 -0.7495 27956TIP3 OH238490 1.727 8.184 22.058 0.6048 0.2596 0.1433 27956TIP3 H138491 1.808 8.215 22.018 -0.6559 0.4890 -2.4204 27956TIP3 H238492 1.670 8.261 22.062 -0.0861 -0.2456 0.3069 27957TIP3 OH238493 8.752 6.218 0.600 -0.1859 0.4620 0.3541 27957TIP3 H138494 8.835 6.203 0.554 -0.6500 -1.3460 0.0357 27957TIP3 H238495 8.685 6.207 0.534 -0.7214 1.3925 0.7290 27958TIP3 OH238496 2.725 5.230 20.490 0.4623 -0.2952 0.1426 27958TIP3 H138497 2.808 5.186 20.472 0.2423 -0.8149 0.3609 27958TIP3 H238498 2.665 5.196 20.424 0.4311 0.1123 -0.0404 27959TIP3 OH238499 3.347 8.027 22.084 0.4214 -0.2511 0.0993 27959TIP3 H138500 3.428 8.049 22.131 -0.3748 -0.9402 1.9176 27959TIP3 H238501 3.376 7.987 22.003 1.8924 0.7901 0.0760 27960TIP3 OH238502 0.768 1.630 18.930 0.1159 -0.2309 -0.2309 27960TIP3 H138503 0.741 1.606 18.841 -0.5348 -2.0413 0.3987 27960TIP3 H238504 0.749 1.552 18.982 0.3307 0.8427 1.5374 27961TIP3 OH238505 7.076 8.033 20.289 0.0201 0.4859 0.1628 27961TIP3 H138506 7.103 8.075 20.371 0.1040 -0.9443 0.9095 27961TIP3 H238507 7.159 8.019 20.242 0.1513 -0.0593 0.5394 27962TIP3 OH238508 6.201 4.655 22.231 -0.0641 -0.0784 0.2436 27962TIP3 H138509 6.256 4.714 22.282 -0.3069 -0.1299 0.5679 27962TIP3 H238510 6.261 4.585 22.204 -0.0122 -0.2442 0.7719 27963TIP3 OH238511 4.481 0.993 0.298 0.3162 -0.1441 -0.0831 27963TIP3 H138512 4.396 0.951 0.286 0.1851 0.1803 -0.3200 27963TIP3 H238513 4.461 1.087 0.298 0.4069 -0.0792 1.8468 27964TIP3 OH238514 1.219 3.792 0.833 0.9501 0.4273 0.2309 27964TIP3 H138515 1.219 3.752 0.920 0.0776 0.3796 0.2229 27964TIP3 H238516 1.237 3.720 0.773 -0.6772 -0.0128 0.2113 27965TIP3 OH238517 3.021 6.200 20.116 0.1892 0.4413 0.4204 27965TIP3 H138518 3.073 6.137 20.167 1.2270 0.2716 -0.7907 27965TIP3 H238519 3.086 6.246 20.062 -0.9239 0.2633 -1.1176 27966TIP3 OH238520 0.540 10.708 2.844 -0.1386 0.4219 0.1826 27966TIP3 H138521 0.543 10.770 2.771 0.4545 0.3561 0.1491 27966TIP3 H238522 0.491 10.754 2.912 -2.5556 -0.2964 -0.9742 27967TIP3 OH238523 0.928 6.498 21.827 -0.0104 0.0550 0.0269 27967TIP3 H138524 0.921 6.470 21.919 0.8872 0.7927 0.3291 27967TIP3 H238525 1.017 6.531 21.819 -0.4990 1.2149 -0.7787 27968TIP3 OH238526 4.536 6.191 0.872 0.2103 -0.0989 -0.3045 27968TIP3 H138527 4.475 6.136 0.821 0.0262 -0.4863 0.3205 27968TIP3 H238528 4.491 6.275 0.879 0.1241 -0.1209 -0.5717 27969TIP3 OH238529 3.749 0.326 1.879 0.4040 0.5390 0.3849 27969TIP3 H138530 3.741 0.418 1.854 1.4055 0.6721 0.5447 27969TIP3 H238531 3.683 0.281 1.826 0.1098 1.3065 0.0952 27970TIP3 OH238532 4.617 4.485 4.684 0.3574 -0.4200 -0.2655 27970TIP3 H138533 4.673 4.509 4.610 -0.2528 -2.7432 -1.5811 27970TIP3 H238534 4.677 4.444 4.747 0.3449 -2.2271 -1.3518 27971TIP3 OH238535 8.539 1.351 3.239 0.0794 -0.6029 0.3087 27971TIP3 H138536 8.616 1.319 3.286 -0.2592 -2.1096 -0.0873 27971TIP3 H238537 8.490 1.400 3.305 0.6658 -0.8648 0.9587 27972TIP3 OH238538 7.021 5.392 3.664 -0.3458 0.0570 -0.1527 27972TIP3 H138539 7.084 5.418 3.731 0.3999 -2.5755 0.2841 27972TIP3 H238540 6.936 5.419 3.700 0.2169 0.5177 0.8806 27973TIP3 OH238541 10.150 5.957 2.323 -0.2627 -0.4126 0.3503 27973TIP3 H138542 10.234 5.910 2.332 -1.0169 -1.8436 0.1661 27973TIP3 H238543 10.130 5.952 2.230 -0.1943 0.5929 0.2774 27974TIP3 OH238544 7.715 2.899 1.797 -0.1371 0.5259 0.2006 27974TIP3 H138545 7.675 2.820 1.761 -0.1144 1.0545 -1.0109 27974TIP3 H238546 7.809 2.885 1.788 -0.0949 0.2919 0.8910 27975TIP3 OH238547 7.629 4.072 22.138 0.4994 -0.0901 0.6302 27975TIP3 H138548 7.579 4.122 22.203 0.9784 -0.1403 1.0509 27975TIP3 H238549 7.639 3.985 22.178 -0.1851 -0.4753 -0.0214 27976TIP3 OH238550 8.525 2.688 21.908 -0.5640 0.8666 -0.1333 27976TIP3 H138551 8.611 2.709 21.872 0.5696 -1.5880 0.8570 27976TIP3 H238552 8.528 2.721 21.998 0.5547 -1.6594 0.8544 27977TIP3 OH238553 2.199 9.742 1.498 -0.7419 -0.1094 0.1673 27977TIP3 H138554 2.136 9.688 1.545 -1.6425 0.9591 0.2305 27977TIP3 H238555 2.146 9.803 1.448 0.2240 -0.3379 -1.1950 27978TIP3 OH238556 9.177 1.544 21.468 -0.1565 0.0284 -0.0634 27978TIP3 H138557 9.237 1.470 21.470 -0.1337 0.0546 0.1766 27978TIP3 H238558 9.093 1.508 21.498 0.1581 0.3798 1.3066 27979TIP3 OH238559 2.596 9.097 21.192 0.0345 -0.5363 0.0012 27979TIP3 H138560 2.642 9.175 21.225 1.0563 -0.6608 -1.0731 27979TIP3 H238561 2.507 9.128 21.174 0.9825 1.0290 -2.5023 27980TIP3 OH238562 4.560 1.768 2.595 0.2931 0.1730 0.0025 27980TIP3 H138563 4.574 1.677 2.569 1.7372 0.3408 0.0962 27980TIP3 H238564 4.530 1.763 2.686 -0.9668 -0.2470 -0.4174 27981TIP3 OH238565 5.270 3.897 19.094 0.3277 0.2383 0.2016 27981TIP3 H138566 5.209 3.967 19.069 -1.2661 -0.6035 1.5765 27981TIP3 H238567 5.295 3.857 19.010 -1.4227 0.2996 -0.4062 27982TIP3 OH238568 11.341 7.310 21.320 -0.2293 -0.3327 0.5365 27982TIP3 H138569 11.360 7.310 21.414 1.0402 -2.8864 0.3613 27982TIP3 H238570 11.346 7.218 21.295 -2.1210 0.0987 -1.7660 27983TIP3 OH238571 5.318 7.308 0.575 -1.0812 0.3082 -0.1075 27983TIP3 H138572 5.279 7.395 0.568 -0.5794 0.4559 -1.4686 27983TIP3 H238573 5.297 7.266 0.492 -0.5538 -0.5422 0.1796 27984TIP3 OH238574 6.870 3.598 20.796 0.3669 -0.0702 0.4417 27984TIP3 H138575 6.922 3.568 20.871 0.4240 -0.1178 0.3849 27984TIP3 H238576 6.867 3.522 20.738 -0.4907 -0.3406 0.8320 27985TIP3 OH238577 5.613 0.448 1.465 0.2892 0.1532 0.0954 27985TIP3 H138578 5.659 0.365 1.455 0.8253 0.3926 0.5228 27985TIP3 H238579 5.538 0.427 1.521 1.4400 0.3003 1.7603 27986TIP3 OH238580 6.128 2.515 21.255 -0.2858 0.0711 -0.9049 27986TIP3 H138581 6.190 2.563 21.199 2.0539 -1.8660 -0.1282 27986TIP3 H238582 6.142 2.552 21.342 -0.0576 -0.5124 -0.6906 27987TIP3 OH238583 0.252 3.957 22.072 -0.9807 -0.7693 -0.1905 27987TIP3 H138584 0.241 3.902 21.995 -1.7993 -0.4166 -0.3426 27987TIP3 H238585 0.223 3.903 22.146 -0.4474 -1.0160 -0.1560 27988TIP3 OH238586 10.252 10.059 -0.001 0.1177 0.2280 0.0573 27988TIP3 H138587 10.317 10.122 -0.030 0.6694 0.2250 1.2067 27988TIP3 H238588 10.248 10.071 0.094 0.0931 -1.3014 0.2820 27989TIP3 OH238589 5.940 7.195 0.789 -0.6582 0.3156 0.1307 27989TIP3 H138590 5.982 7.215 0.873 -0.4912 -2.4333 0.7951 27989TIP3 H238591 6.007 7.211 0.724 -0.1272 0.5245 0.7195 27990TIP3 OH238592 6.563 3.364 2.260 0.3448 0.0821 -0.0806 27990TIP3 H138593 6.555 3.277 2.222 1.3890 0.7567 -2.0282 27990TIP3 H238594 6.528 3.423 2.192 1.9149 1.3210 0.1178 27991TIP3 OH238595 4.478 10.895 2.092 0.0218 -0.2133 -0.0697 27991TIP3 H138596 4.492 10.927 2.003 1.6353 -5.6661 -2.1906 27991TIP3 H238597 4.565 10.900 2.132 0.8586 -3.3593 -1.2126 27992TIP3 OH238598 8.776 0.738 0.707 0.3516 0.2075 0.0358 27992TIP3 H138599 8.857 0.790 0.713 1.4211 -1.4483 0.8384 27992TIP3 H238600 8.737 0.764 0.624 2.0173 0.6340 -0.6639 27993TIP3 OH238601 4.452 6.682 21.705 0.1639 -0.0816 -0.0036 27993TIP3 H138602 4.433 6.605 21.651 -0.3004 -0.9071 1.2846 27993TIP3 H238603 4.512 6.650 21.772 -0.6276 0.4765 1.0068 27994TIP3 OH238604 3.746 8.306 2.449 -0.2005 0.0580 0.4738 27994TIP3 H138605 3.710 8.395 2.445 -0.1076 0.0786 -2.1898 27994TIP3 H238606 3.840 8.319 2.438 -0.1913 -0.3575 0.0465 27995TIP3 OH238607 2.415 7.724 19.977 -0.4472 -0.4408 -0.0420 27995TIP3 H138608 2.326 7.738 20.010 0.0205 -0.3897 1.2435 27995TIP3 H238609 2.455 7.666 20.041 0.2051 -1.1226 -1.0413 27996TIP3 OH238610 1.812 8.546 21.958 -0.6655 -0.1895 0.6372 27996TIP3 H138611 1.747 8.480 21.981 0.6422 -1.7480 0.1144 27996TIP3 H238612 1.888 8.495 21.930 -0.3374 1.5334 -1.9893 27997TIP3 OH238613 7.832 6.221 3.324 -0.2044 0.2016 0.0268 27997TIP3 H138614 7.771 6.169 3.376 -0.7166 -0.4018 -1.1318 27997TIP3 H238615 7.851 6.298 3.378 -0.9648 -0.2424 0.9498 27998TIP3 OH238616 3.709 5.194 1.515 -0.4772 0.3061 -0.4046 27998TIP3 H138617 3.788 5.163 1.469 0.9019 -0.4151 2.2682 27998TIP3 H238618 3.717 5.289 1.515 0.9499 0.2128 0.6799 27999TIP3 OH238619 3.890 6.812 2.375 0.3879 0.2801 0.0765 27999TIP3 H138620 3.932 6.776 2.454 -0.0217 2.6977 1.5114 27999TIP3 H238621 3.820 6.749 2.355 1.3335 -1.0782 0.8185 28000TIP3 OH238622 8.385 4.248 22.008 -0.3851 -0.1093 -0.9920 28000TIP3 H138623 8.474 4.212 22.016 -0.6624 -0.6183 -0.0122 28000TIP3 H238624 8.362 4.233 21.917 -0.1772 -1.7390 -0.8157 28001TIP3 OH238625 8.558 6.777 3.075 0.1216 0.6839 -0.2636 28001TIP3 H138626 8.506 6.700 3.051 -0.1788 0.2066 1.7393 28001TIP3 H238627 8.645 6.759 3.039 -0.3894 0.2343 -1.3185 28002TIP3 OH238628 1.087 0.401 3.064 0.0100 -0.2891 -0.1490 28002TIP3 H138629 1.025 0.336 3.093 0.9131 -0.9255 0.4008 28002TIP3 H238630 1.172 0.369 3.094 0.7332 0.0661 -1.6941 28003TIP3 OH238631 0.535 8.392 21.080 0.1527 -0.0003 -0.5024 28003TIP3 H138632 0.456 8.357 21.122 0.1169 -0.1652 -0.7070 28003TIP3 H238633 0.503 8.427 20.997 0.1012 0.9617 -0.0922 28004TIP3 OH238634 2.796 1.463 3.774 -0.7515 -0.2605 -1.2006 28004TIP3 H138635 2.710 1.424 3.754 -1.0038 -0.0215 -0.5879 28004TIP3 H238636 2.791 1.550 3.736 -1.2778 0.2396 -0.0164 28005TIP3 OH238637 2.968 5.382 2.894 0.0852 0.0074 0.2803 28005TIP3 H138638 2.882 5.352 2.921 0.7726 -0.9690 1.4600 28005TIP3 H238639 2.969 5.371 2.799 0.2663 -3.8235 0.5898 28006TIP3 OH238640 3.669 3.221 1.926 -0.1227 -0.2163 0.4429 28006TIP3 H138641 3.636 3.139 1.891 -0.2564 0.0125 0.0267 28006TIP3 H238642 3.702 3.199 2.013 4.1265 -1.7175 -1.2695 28007TIP3 OH238643 3.829 2.348 3.917 -0.1991 0.0048 -0.2075 28007TIP3 H138644 3.854 2.321 3.828 -1.9408 -2.3477 -0.0801 28007TIP3 H238645 3.734 2.340 3.918 -0.1627 -0.6083 2.0549 28008TIP3 OH238646 11.116 2.717 22.148 0.4190 0.3952 -0.2177 28008TIP3 H138647 11.159 2.788 22.101 -0.8560 0.6368 -1.0830 28008TIP3 H238648 11.023 2.738 22.143 0.1300 -0.4456 1.0209 28009TIP3 OH238649 4.674 0.661 19.787 0.6602 -0.0144 -0.0314 28009TIP3 H138650 4.757 0.707 19.777 0.5514 0.1184 -0.3214 28009TIP3 H238651 4.611 0.730 19.808 0.8306 -0.2448 1.3288 28010TIP3 OH238652 9.890 7.296 21.265 0.3417 0.1762 -0.0596 28010TIP3 H138653 9.795 7.302 21.277 -0.0877 -0.8844 -2.3624 28010TIP3 H238654 9.901 7.283 21.171 2.8610 1.5794 -0.0387 28011TIP3 OH238655 5.404 8.504 19.003 0.3389 -0.3571 -0.1461 28011TIP3 H138656 5.419 8.594 19.033 0.1538 -0.5068 0.4232 28011TIP3 H238657 5.343 8.468 19.067 2.0746 -1.5607 0.9389 28012TIP3 OH238658 7.686 5.554 21.973 -0.2721 -0.2875 -0.2771 28012TIP3 H138659 7.609 5.587 21.927 -0.8265 0.1154 0.8977 28012TIP3 H238660 7.751 5.623 21.963 0.7773 -1.5306 -3.1601 28013TIP3 OH238661 9.704 3.914 2.295 0.1412 0.3607 -0.2835 28013TIP3 H138662 9.660 3.996 2.316 -0.9537 -0.1912 -0.3557 28013TIP3 H238663 9.640 3.864 2.245 0.3519 -1.0409 0.7907 28014TIP3 OH238664 10.309 8.423 19.741 0.2995 0.5599 -0.0379 28014TIP3 H138665 10.320 8.394 19.832 -0.9906 -0.3161 -0.1394 28014TIP3 H238666 10.342 8.350 19.688 0.8925 0.9997 -0.2801 28015TIP3 OH238667 9.406 9.239 21.916 -0.1748 0.6008 0.3786 28015TIP3 H138668 9.471 9.246 21.986 -1.0525 1.6425 1.1317 28015TIP3 H238669 9.409 9.323 21.871 -0.6257 0.4726 0.1017 28016TIP3 OH238670 3.413 11.506 0.526 -0.5370 -0.0077 0.1029 28016TIP3 H138671 3.456 11.569 0.468 -1.9172 0.5371 -0.3483 28016TIP3 H238672 3.486 11.459 0.568 0.4918 0.7568 -0.7800 28017TIP3 OH238673 2.085 1.783 1.614 -0.5599 -0.0000 0.2034 28017TIP3 H138674 2.029 1.762 1.689 -0.5725 -3.4761 -0.6200 28017TIP3 H238675 2.033 1.757 1.538 0.7964 0.1570 -0.8028 28018TIP3 OH238676 8.032 6.066 3.580 -0.1320 -0.4748 0.1348 28018TIP3 H138677 7.952 6.014 3.578 -0.5537 0.1524 0.4869 28018TIP3 H238678 8.033 6.105 3.667 -0.4393 1.0451 -0.5169 28019TIP3 OH238679 7.369 1.703 20.979 0.5209 -0.6698 0.2598 28019TIP3 H138680 7.411 1.634 21.030 0.9058 -1.2150 -0.7730 28019TIP3 H238681 7.283 1.713 21.020 0.6232 -1.4615 0.6943 28020TIP3 OH238682 8.521 8.668 3.022 0.3039 0.6396 -0.0378 28020TIP3 H138683 8.533 8.605 3.092 1.5728 -3.0854 -3.2149 28020TIP3 H238684 8.427 8.670 3.005 0.2628 -0.7460 -0.0664 28021TIP3 OH238685 7.630 9.292 21.794 0.4535 -0.1445 -0.1910 28021TIP3 H138686 7.575 9.266 21.867 0.7612 0.7136 0.3712 28021TIP3 H238687 7.719 9.269 21.821 0.2803 -3.3864 -1.9182 28022TIP3 OH238688 2.956 6.130 3.537 0.0848 0.3388 0.1376 28022TIP3 H138689 2.920 6.042 3.526 1.1930 -0.0990 -0.0566 28022TIP3 H238690 3.047 6.116 3.561 0.1596 1.4345 0.5368 28023TIP3 OH238691 1.581 2.949 2.718 -0.0843 -0.6994 -0.3924 28023TIP3 H138692 1.648 2.932 2.651 0.2002 -1.1295 -0.0029 28023TIP3 H238693 1.498 2.933 2.675 -0.0801 1.7776 -1.5086 28024TIP3 OH238694 6.838 5.930 2.465 0.3175 -0.2769 0.3044 28024TIP3 H138695 6.788 6.009 2.482 -1.4276 -1.2120 -0.1841 28024TIP3 H238696 6.924 5.946 2.504 0.2291 2.0673 -0.3419 28025TIP3 OH238697 7.050 4.220 0.745 -0.4504 0.0010 0.1347 28025TIP3 H138698 6.995 4.295 0.764 -2.9036 -1.7083 0.2197 28025TIP3 H238699 7.032 4.158 0.815 1.9494 -0.4987 0.3898 28026TIP3 OH238700 0.352 2.009 22.028 -0.2189 -0.0360 -0.0918 28026TIP3 H138701 0.425 2.071 22.032 0.0289 -0.3781 0.8099 28026TIP3 H238702 0.291 2.049 21.966 0.2192 0.8134 0.0058 28027TIP3 OH238703 4.816 7.035 0.642 -0.3844 -0.1401 0.0343 28027TIP3 H138704 4.825 7.056 0.735 0.1256 0.2272 -0.0923 28027TIP3 H238705 4.887 6.973 0.625 0.8191 1.3290 -0.5502 28028TIP3 OH238706 5.271 2.266 1.187 0.4257 -0.0494 -0.7516 28028TIP3 H138707 5.362 2.274 1.218 0.3601 2.6668 -0.9763 28028TIP3 H238708 5.274 2.197 1.122 2.0557 -0.9164 0.1609 28029TIP3 OH238709 9.487 4.644 20.594 -0.3035 -0.3410 -0.9411 28029TIP3 H138710 9.439 4.722 20.621 0.5202 -0.3494 0.6051 28029TIP3 H238711 9.524 4.668 20.509 0.9177 1.4244 0.0135 28030TIP3 OH238712 2.500 5.542 3.279 0.0279 0.2159 -0.3358 28030TIP3 H138713 2.424 5.513 3.330 1.2527 -2.1260 0.3509 28030TIP3 H238714 2.530 5.622 3.323 -1.0667 0.2387 0.3970 28031TIP3 OH238715 6.430 1.580 1.587 0.1691 -0.1387 -0.2503 28031TIP3 H138716 6.486 1.630 1.646 1.5797 -0.7473 -1.0423 28031TIP3 H238717 6.351 1.562 1.639 1.4453 -0.8327 1.5338 28032TIP3 OH238718 7.608 2.967 2.104 0.2135 0.5440 0.6208 28032TIP3 H138719 7.562 2.896 2.059 -1.7506 2.4117 -0.4942 28032TIP3 H238720 7.683 2.987 2.048 0.0283 0.2251 0.2580 28033TIP3 OH238721 6.580 5.099 2.197 -0.0336 0.0360 -0.4294 28033TIP3 H138722 6.579 5.165 2.128 0.2890 -0.7493 -1.2111 28033TIP3 H238723 6.643 5.033 2.165 2.1124 0.8662 1.7543 28034TIP3 OH238724 8.984 8.534 21.791 0.3489 0.2507 -0.1081 28034TIP3 H138725 8.903 8.571 21.825 0.3748 0.8729 -0.6839 28034TIP3 H238726 8.962 8.504 21.702 0.8324 0.8005 -0.4263 28035TIP3 OH238727 6.366 5.551 4.737 -0.3061 -0.4331 0.0666 28035TIP3 H138728 6.296 5.591 4.788 0.0916 -0.0265 0.2956 28035TIP3 H238729 6.405 5.623 4.689 0.4232 -0.5445 0.4889 28036TIP3 OH238730 5.046 6.059 3.259 -0.0541 -0.3326 0.6803 28036TIP3 H138731 5.139 6.041 3.243 0.2336 0.0166 1.8376 28036TIP3 H238732 5.029 6.019 3.344 -0.6430 0.6729 1.0503 28037TIP3 OH238733 6.212 2.504 20.328 -0.3983 -0.2185 -0.1673 28037TIP3 H138734 6.171 2.475 20.246 -2.2071 -0.8102 0.8739 28037TIP3 H238735 6.208 2.600 20.325 1.2259 -0.1657 -1.5397 28038TIP3 OH238736 6.903 0.958 21.824 0.1025 -0.1245 -0.0679 28038TIP3 H138737 6.949 1.017 21.764 -1.8257 -0.1430 -1.6790 28038TIP3 H238738 6.915 0.871 21.785 -0.5721 -0.2276 -0.0507 28039TIP3 OH238739 4.290 5.508 3.550 -0.6713 -0.8379 0.3093 28039TIP3 H138740 4.378 5.505 3.514 0.1697 1.1658 1.9563 28039TIP3 H238741 4.247 5.429 3.517 1.4436 -1.4302 -1.2260 28040TIP3 OH238742 3.567 9.532 2.907 0.1238 0.3821 0.0048 28040TIP3 H138743 3.652 9.495 2.931 0.7797 0.7052 -1.6558 28040TIP3 H238744 3.540 9.581 2.983 2.0829 1.3895 0.1265 28041TIP3 OH238745 8.500 10.191 1.347 0.3531 0.5316 0.0173 28041TIP3 H138746 8.442 10.117 1.332 0.1849 0.8928 -1.2444 28041TIP3 H238747 8.444 10.258 1.387 -1.0963 2.0674 -3.9704 28042TIP3 OH238748 7.462 10.011 0.225 -0.1128 0.2043 0.0802 28042TIP3 H138749 7.499 10.003 0.137 -0.9854 1.2778 -0.4137 28042TIP3 H238750 7.522 10.069 0.271 1.1350 -1.5029 0.6861 28043TIP3 OH238751 6.452 4.930 21.881 0.1179 0.5394 0.7205 28043TIP3 H138752 6.514 4.923 21.809 -0.0620 -0.1790 0.6348 28043TIP3 H238753 6.476 5.012 21.925 -0.5469 1.6253 -0.8578 28044TIP3 OH238754 0.611 0.394 18.498 0.1408 0.4185 -0.5731 28044TIP3 H138755 0.658 0.360 18.422 -0.0605 -0.5380 -0.2803 28044TIP3 H238756 0.520 0.373 18.482 0.2662 -1.1777 0.6241 28045TIP3 OH238757 8.005 4.296 18.901 -0.9202 0.2174 -0.0010 28045TIP3 H138758 8.091 4.256 18.893 -0.1004 1.7358 0.6125 28045TIP3 H238759 7.946 4.237 18.855 0.2306 -1.5015 0.6136 28046TIP3 OH238760 0.970 8.216 1.583 -0.0751 -0.6534 0.3444 28046TIP3 H138761 0.958 8.199 1.676 0.1472 -1.0346 0.3071 28046TIP3 H238762 0.946 8.134 1.540 -0.4295 -0.3967 0.0465 28047TIP3 OH238763 3.323 7.037 3.480 0.2259 0.0315 -0.1026 28047TIP3 H138764 3.390 7.034 3.412 -0.6012 0.9015 -0.9941 28047TIP3 H238765 3.300 6.945 3.495 0.8462 -0.2068 -0.5522 28048TIP3 OH238766 5.975 4.785 19.994 -0.8058 0.3389 0.0276 28048TIP3 H138767 6.007 4.702 20.028 -0.1061 0.3000 -0.6917 28048TIP3 H238768 5.931 4.826 20.068 0.7322 0.2945 1.0202 28049TIP3 OH238769 7.249 5.822 2.103 -0.0483 0.4348 -0.0735 28049TIP3 H138770 7.254 5.729 2.124 1.3485 0.7348 1.0771 28049TIP3 H238771 7.213 5.825 2.014 2.0076 -1.3487 -1.0642 28050TIP3 OH238772 8.604 1.885 21.146 -0.4185 0.2875 0.5283 28050TIP3 H138773 8.584 1.966 21.100 -0.9731 -0.2545 -0.2030 28050TIP3 H238774 8.675 1.846 21.095 -0.0880 0.3542 0.9311 28051TIP3 OH238775 4.740 4.989 20.495 -0.4480 0.5151 -0.4637 28051TIP3 H138776 4.821 4.959 20.535 -0.6319 1.9411 1.0743 28051TIP3 H238777 4.684 4.911 20.492 0.1542 0.0292 0.6035 28052TIP3 OH238778 6.850 3.044 1.416 -0.2107 0.1031 0.3259 28052TIP3 H138779 6.843 3.134 1.385 -1.9219 -0.1834 -0.2113 28052TIP3 H238780 6.915 3.048 1.486 -0.7796 1.8845 0.8051 28053TIP3 OH238781 7.222 3.801 3.445 -0.2442 0.7944 -0.5619 28053TIP3 H138782 7.300 3.746 3.440 -0.5179 0.3818 -0.3355 28053TIP3 H238783 7.159 3.748 3.494 0.5978 2.5843 2.7611 28054TIP3 OH238784 3.645 6.691 0.852 0.0960 0.1255 -0.5206 28054TIP3 H138785 3.562 6.663 0.889 1.0706 -0.9265 0.9828 28054TIP3 H238786 3.622 6.760 0.790 -2.0465 -1.3690 -1.5094 28055TIP3 OH238787 11.034 2.826 18.355 0.1658 0.3685 -0.0607 28055TIP3 H138788 11.098 2.798 18.420 0.4162 1.1746 0.0546 28055TIP3 H238789 10.967 2.872 18.406 0.7169 1.6218 -0.4199 28056TIP3 OH238790 8.878 3.851 4.132 0.3806 -0.1962 0.1424 28056TIP3 H138791 8.957 3.805 4.102 0.6625 1.6660 -2.2672 28056TIP3 H238792 8.806 3.799 4.097 0.4846 -1.3595 1.5278 28057TIP3 OH238793 6.799 11.516 2.212 -0.4110 0.0208 0.0590 28057TIP3 H138794 6.863 11.525 2.142 -0.3715 -2.0824 -0.2320 28057TIP3 H238795 6.743 11.444 2.185 -0.5106 -0.7385 2.1049 28058TIP3 OH238796 6.290 0.834 2.805 0.1730 0.0150 0.1334 28058TIP3 H138797 6.302 0.924 2.777 -1.5672 0.0767 -0.5074 28058TIP3 H238798 6.378 0.804 2.829 0.8994 1.5874 -0.4766 28059TIP3 OH238799 1.287 6.438 0.904 0.0852 -0.2913 0.2320 28059TIP3 H138800 1.207 6.462 0.950 -0.1465 -0.2727 -0.1738 28059TIP3 H238801 1.340 6.393 0.969 -0.1400 -0.0605 0.5769 28060TIP3 OH238802 10.116 2.537 2.667 -0.6025 0.0051 -0.6978 28060TIP3 H138803 10.063 2.613 2.641 0.4947 0.2540 -2.3573 28060TIP3 H238804 10.124 2.484 2.587 0.3589 -0.8041 -0.0978 28061TIP3 OH238805 2.600 1.410 1.900 0.0980 -0.0916 -0.3454 28061TIP3 H138806 2.560 1.388 1.816 0.1509 -0.6210 -0.2305 28061TIP3 H238807 2.548 1.483 1.933 1.0228 1.1830 -1.5664 28062TIP3 OH238808 7.463 1.531 21.185 0.0296 0.0140 0.1624 28062TIP3 H138809 7.460 1.456 21.244 -1.5607 1.0770 1.5181 28062TIP3 H238810 7.523 1.504 21.116 0.5364 -1.9860 1.2930 28063TIP3 OH238811 8.534 3.113 21.198 -0.4067 -0.4476 -0.4573 28063TIP3 H138812 8.555 3.106 21.105 -1.4979 -0.5670 -0.7170 28063TIP3 H238813 8.483 3.194 21.205 0.3154 -0.0342 0.1762 28064TIP3 OH238814 9.811 1.758 1.847 0.0637 -0.1656 -0.1024 28064TIP3 H138815 9.832 1.813 1.772 0.4618 -0.8128 -0.4710 28064TIP3 H238816 9.716 1.746 1.842 -0.0803 0.7786 0.1914 28065TIP3 OH238817 10.426 1.190 1.708 -0.2361 -0.2640 -0.2905 28065TIP3 H138818 10.453 1.128 1.776 -0.4778 -0.4303 -0.3479 28065TIP3 H238819 10.470 1.272 1.732 0.1672 -0.4803 -0.2706 28066TIP3 OH238820 10.008 8.391 2.049 -0.2739 -0.3951 0.0756 28066TIP3 H138821 9.974 8.322 1.993 2.1101 -2.1453 0.6250 28066TIP3 H238822 10.014 8.351 2.136 1.0442 0.5140 0.4426 28067TIP3 OH238823 11.238 7.865 1.896 -1.1259 0.4265 0.6363 28067TIP3 H138824 11.230 7.837 1.804 -0.3610 0.3021 0.6020 28067TIP3 H238825 11.248 7.783 1.945 -2.6902 0.3973 0.9891 28068TIP3 OH238826 4.665 8.979 1.815 -0.5880 0.7021 0.5135 28068TIP3 H138827 4.703 8.894 1.793 -0.7953 0.2511 1.8058 28068TIP3 H238828 4.585 8.984 1.764 -1.5652 -0.7349 1.8179 28069TIP3 OH238829 7.265 5.193 22.249 0.8367 0.5335 -0.6330 28069TIP3 H138830 7.285 5.258 22.182 -0.5337 1.5919 -0.0493 28069TIP3 H238831 7.330 5.209 22.318 0.9273 0.8376 -0.7895 28070TIP3 OH238832 6.050 3.324 21.390 -0.7044 0.2669 0.3444 28070TIP3 H138833 6.040 3.299 21.298 0.4978 1.3139 -0.1132 28070TIP3 H238834 5.966 3.363 21.414 -1.4640 -1.1509 0.0955 28071TIP3 OH238835 2.095 3.748 0.220 -0.3444 0.1872 -0.3455 28071TIP3 H138836 2.055 3.771 0.304 -1.1051 -1.4448 -0.2234 28071TIP3 H238837 2.163 3.684 0.242 1.4809 1.9126 -0.7046 28072TIP3 OH238838 11.460 1.945 1.081 0.0234 0.0446 -0.0551 28072TIP3 H138839 11.393 1.894 1.126 -0.8952 -0.5179 -1.9668 28072TIP3 H238840 11.519 1.879 1.044 1.2600 0.5171 0.9829 28073TIP3 OH238841 9.268 7.365 21.856 0.2341 0.1555 -0.3873 28073TIP3 H138842 9.353 7.332 21.828 -0.1491 -1.1763 -0.0503 28073TIP3 H238843 9.207 7.294 21.836 -0.3072 -0.2907 2.3877 28074TIP3 OH238844 6.981 7.118 21.441 0.4902 0.0602 0.5270 28074TIP3 H138845 6.914 7.171 21.483 1.4120 0.9142 0.9386 28074TIP3 H238846 7.022 7.176 21.377 0.7691 -0.4801 0.2032 28075TIP3 OH238847 5.728 5.361 1.481 0.0187 -0.3136 0.1982 28075TIP3 H138848 5.636 5.374 1.459 0.4030 1.4814 -0.5145 28075TIP3 H238849 5.773 5.437 1.444 1.6237 -0.5062 1.6260 28076TIP3 OH238850 3.135 9.539 21.953 0.1306 -0.1626 -0.0192 28076TIP3 H138851 3.146 9.445 21.940 -0.9079 -0.0002 -2.6906 28076TIP3 H238852 3.077 9.547 22.028 1.2196 -1.5876 1.0192 28077TIP3 OH238853 0.344 5.224 3.175 -0.3422 -0.2348 -0.0987 28077TIP3 H138854 0.382 5.275 3.104 1.5542 -2.0820 -0.5220 28077TIP3 H238855 0.416 5.169 3.206 -0.7057 1.2741 4.1037 28078TIP3 OH238856 3.777 7.098 19.666 0.1577 -0.3634 -0.3262 28078TIP3 H138857 3.683 7.097 19.650 0.2828 -1.4296 -1.1202 28078TIP3 H238858 3.796 7.014 19.707 0.9439 -0.7393 -1.4091 28079TIP3 OH238859 10.968 6.138 2.807 -0.0004 0.1454 -0.1601 28079TIP3 H138860 10.965 6.230 2.832 0.8785 0.5091 -1.2806 28079TIP3 H238861 10.943 6.138 2.714 3.4989 -0.2295 -1.2501 28080TIP3 OH238862 2.454 2.712 19.891 -0.3240 0.3388 0.2543 28080TIP3 H138863 2.529 2.759 19.857 0.0626 -0.6721 -0.3394 28080TIP3 H238864 2.449 2.737 19.983 0.5381 0.6673 0.2177 28081TIP3 OH238865 2.416 1.231 19.810 0.0712 0.1040 0.3540 28081TIP3 H138866 2.482 1.299 19.813 0.2976 -0.1333 0.9149 28081TIP3 H238867 2.356 1.252 19.883 -1.1883 1.0250 -0.8982 28082TIP3 OH238868 3.481 8.976 21.708 0.1260 0.2515 -0.0146 28082TIP3 H138869 3.473 9.043 21.640 0.3215 0.4973 0.2043 28082TIP3 H238870 3.575 8.970 21.726 0.3247 -1.3863 -1.3351 28083TIP3 OH238871 3.870 7.868 2.317 -0.1297 0.1450 -0.6426 28083TIP3 H138872 3.938 7.935 2.309 0.4122 -0.5183 -1.7580 28083TIP3 H238873 3.806 7.907 2.377 1.7235 0.3344 1.3202 28084TIP3 OH238874 8.425 8.526 1.623 -0.3453 -0.0249 0.1220 28084TIP3 H138875 8.447 8.558 1.711 -1.7095 -1.2486 0.9489 28084TIP3 H238876 8.358 8.460 1.638 -1.1583 0.2682 -1.9184 28085TIP3 OH238877 6.204 3.806 22.014 0.0705 -0.0574 0.1930 28085TIP3 H138878 6.225 3.759 21.933 -0.7362 0.0864 -0.1162 28085TIP3 H238879 6.261 3.884 22.013 0.3059 -0.2332 -0.0634 28086TIP3 OH238880 1.027 2.943 2.966 0.1352 0.2983 0.6801 28086TIP3 H138881 1.120 2.943 2.988 0.2777 1.0515 0.1223 28086TIP3 H238882 0.984 2.983 3.042 0.3163 0.3651 0.7475 28087TIP3 OH238883 6.590 5.832 1.044 1.0406 0.0943 0.1632 28087TIP3 H138884 6.518 5.855 0.985 0.8436 -1.9273 -0.4580 28087TIP3 H238885 6.659 5.800 0.986 1.7829 0.3474 0.8822 28088TIP3 OH238886 9.763 4.557 1.630 -0.4469 0.5432 -0.1644 28088TIP3 H138887 9.753 4.496 1.703 -0.9070 -0.1970 -0.8412 28088TIP3 H238888 9.854 4.587 1.636 0.0897 -0.9598 -0.3957 28089TIP3 OH238889 10.686 4.408 3.028 -0.1112 0.6346 -0.0140 28089TIP3 H138890 10.635 4.475 3.074 0.7445 2.7681 -1.9143 28089TIP3 H238891 10.634 4.388 2.950 0.1862 -0.0413 -0.0435 28090TIP3 OH238892 8.374 6.106 1.081 0.4291 0.6079 -0.0882 28090TIP3 H138893 8.359 6.080 1.172 1.4530 0.1800 -0.0295 28090TIP3 H238894 8.387 6.201 1.086 0.9278 0.5241 0.2745 28091TIP3 OH238895 8.280 8.819 20.581 -0.0281 0.1694 -0.2155 28091TIP3 H138896 8.340 8.770 20.637 -0.6267 0.9153 1.1061 28091TIP3 H238897 8.274 8.766 20.501 1.0127 -0.7939 0.3169 28092TIP3 OH238898 1.058 2.984 2.668 -0.7578 0.1943 -0.0173 28092TIP3 H138899 1.038 2.917 2.733 0.1139 -0.1126 -0.0484 28092TIP3 H238900 1.129 2.947 2.616 0.9677 1.7887 1.0502 28093TIP3 OH238901 10.218 5.273 2.653 0.1414 0.0328 0.1552 28093TIP3 H138902 10.235 5.256 2.560 1.1451 1.8160 -0.0366 28093TIP3 H238903 10.259 5.199 2.698 -0.0880 -0.6999 -0.7914 28094TIP3 OH238904 6.599 5.384 21.054 -1.1243 0.6273 0.3596 28094TIP3 H138905 6.545 5.316 21.095 -0.8247 0.3439 0.2906 28094TIP3 H238906 6.594 5.458 21.114 0.6545 -0.3319 1.7723 28095TIP3 OH238907 0.688 8.031 2.113 -0.3369 0.0917 0.0696 28095TIP3 H138908 0.735 7.950 2.097 -2.4435 -1.6013 1.7457 28095TIP3 H238909 0.657 8.024 2.203 -0.3085 2.9668 0.4167 28096TIP3 OH238910 3.572 2.457 19.868 0.0242 -0.0766 -0.6581 28096TIP3 H138911 3.523 2.539 19.875 1.0632 0.4894 0.4169 28096TIP3 H238912 3.566 2.434 19.776 -1.3368 0.5398 -0.7528 28097TIP3 OH238913 1.370 4.988 18.502 -0.2576 0.7710 -0.0547 28097TIP3 H138914 1.370 5.047 18.427 -2.5366 1.2170 0.2209 28097TIP3 H238915 1.458 4.995 18.538 0.1222 2.4848 -1.2022 28098TIP3 OH238916 9.705 2.695 19.502 -0.0783 0.0554 0.2147 28098TIP3 H138917 9.644 2.646 19.448 -0.3915 0.2596 0.3806 28098TIP3 H238918 9.684 2.787 19.484 0.9674 0.1528 -0.6336 28099TIP3 OH238919 1.494 3.508 3.125 -0.0398 -0.7242 -0.7321 28099TIP3 H138920 1.516 3.459 3.204 1.9916 0.8438 -0.2718 28099TIP3 H238921 1.564 3.572 3.115 -0.7689 -0.2067 -3.2644 28100TIP3 OH238922 8.271 5.373 19.867 0.0061 0.0183 -0.0997 28100TIP3 H138923 8.270 5.456 19.916 -0.0948 -0.4772 0.7504 28100TIP3 H238924 8.332 5.388 19.796 -0.8027 1.1883 -0.5845 28101TIP3 OH238925 4.511 1.902 20.119 0.2594 -0.0941 0.1134 28101TIP3 H138926 4.470 1.981 20.084 0.1444 -0.0306 0.3913 28101TIP3 H238927 4.517 1.843 20.044 0.4115 0.2041 -0.1152 28102TIP3 OH238928 8.378 9.078 21.126 -0.8566 -0.2272 0.0847 28102TIP3 H138929 8.468 9.045 21.124 -0.7658 -0.0103 0.4989 28102TIP3 H238930 8.328 9.013 21.079 -0.5782 -0.6559 0.3763 28103TIP3 OH238931 4.655 5.042 4.536 -0.0077 -0.0862 -0.2695 28103TIP3 H138932 4.691 5.025 4.623 0.2415 0.7546 -0.1999 28103TIP3 H238933 4.665 4.959 4.489 -0.4097 -0.6250 0.5882 28104TIP3 OH238934 -0.012 1.903 19.388 0.3405 0.1844 0.7943 28104TIP3 H138935 0.081 1.893 19.371 0.2164 -0.6556 0.5792 28104TIP3 H238936 -0.026 1.858 19.471 -0.1750 -1.2473 -0.0379 28105TIP3 OH238937 5.242 3.545 3.592 0.0091 -0.2907 0.5033 28105TIP3 H138938 5.273 3.552 3.502 -0.0909 0.8955 0.5432 28105TIP3 H238939 5.192 3.626 3.606 -1.4633 -1.2554 1.0661 28106TIP3 OH238940 4.862 5.876 -0.011 0.6562 -0.2550 -0.6999 28106TIP3 H138941 4.891 5.958 0.029 -0.9805 0.3483 -0.7011 28106TIP3 H238942 4.877 5.810 0.057 -0.6484 0.5118 0.3593 28107TIP3 OH238943 8.325 4.742 3.298 0.3212 0.0380 0.4188 28107TIP3 H138944 8.344 4.822 3.248 -0.1412 0.5191 0.9932 28107TIP3 H238945 8.411 4.706 3.317 0.5078 -0.7498 -1.6217 28108TIP3 OH238946 2.122 7.333 0.798 0.6605 0.0967 0.1881 28108TIP3 H138947 2.118 7.428 0.787 -0.4495 0.0647 0.2593 28108TIP3 H238948 2.043 7.310 0.846 -0.2206 -1.1128 -1.6808 28109TIP3 OH238949 4.110 8.525 0.458 -0.4757 -0.1092 -0.4648 28109TIP3 H138950 4.131 8.619 0.463 -0.0689 -0.2671 1.5496 28109TIP3 H238951 4.177 8.489 0.400 -0.5876 0.8154 -1.2063 28110TIP3 OH238952 4.933 4.316 19.430 -0.3372 0.2250 0.1133 28110TIP3 H138953 4.995 4.329 19.502 0.9875 0.4162 -1.0081 28110TIP3 H238954 4.983 4.338 19.352 -2.2589 1.8290 -0.7630 28111TIP3 OH238955 4.008 10.276 19.894 0.2143 -0.1180 -0.2247 28111TIP3 H138956 3.965 10.286 19.809 -2.2232 -0.6196 0.8782 28111TIP3 H238957 4.083 10.335 19.889 -0.6022 0.8639 -2.2488 28112TIP3 OH238958 4.296 6.655 3.052 0.2733 0.1267 -0.8860 28112TIP3 H138959 4.223 6.597 3.028 -0.2265 -0.4408 1.7146 28112TIP3 H238960 4.270 6.693 3.136 2.4900 0.7597 -0.4233 28113TIP3 OH238961 7.996 7.133 0.638 0.5702 0.0733 -0.0894 28113TIP3 H138962 7.950 7.079 0.574 1.2128 -0.8021 0.1668 28113TIP3 H238963 8.010 7.216 0.593 -0.7024 0.1524 -0.3825 28114TIP3 OH238964 5.680 4.554 2.875 0.0395 0.3327 -0.4062 28114TIP3 H138965 5.736 4.552 2.797 -0.2686 0.9562 -0.6527 28114TIP3 H238966 5.611 4.491 2.856 -1.9491 2.8369 -2.1487 28115TIP3 OH238967 5.382 6.884 4.392 -0.3793 -0.4544 0.5085 28115TIP3 H138968 5.315 6.936 4.436 -0.8045 -0.6562 0.1021 28115TIP3 H238969 5.438 6.852 4.462 -1.5477 -1.4932 0.9986 28116TIP3 OH238970 9.692 2.011 3.013 -0.4390 -0.3857 -0.6405 28116TIP3 H138971 9.778 1.971 3.004 -0.6409 -0.7270 -1.0823 28116TIP3 H238972 9.631 1.949 2.973 -0.7309 0.4421 -1.5388 28117TIP3 OH238973 6.285 2.764 0.937 0.0329 -0.3237 0.2737 28117TIP3 H138974 6.283 2.835 0.874 -1.8624 0.4395 1.1176 28117TIP3 H238975 6.250 2.802 1.018 -1.1291 -2.2112 0.7290 28118TIP3 OH238976 8.952 7.382 21.431 0.4153 0.0738 0.2314 28118TIP3 H138977 8.899 7.418 21.361 0.1100 1.1432 0.9898 28118TIP3 H238978 9.038 7.422 21.421 0.9717 -1.2794 -0.6932 28119TIP3 OH238979 1.939 6.708 2.835 -0.3578 0.8574 0.0389 28119TIP3 H138980 1.883 6.785 2.839 -2.2725 -0.4799 -0.0772 28119TIP3 H238981 1.975 6.708 2.746 -1.0346 1.1515 -0.2347 28120TIP3 OH238982 4.963 4.847 1.237 -0.3361 0.4748 -0.3127 28120TIP3 H138983 4.899 4.907 1.275 -0.4621 0.5251 -0.5966 28120TIP3 H238984 4.920 4.815 1.157 0.4728 1.4772 -1.1955 28121TIP3 OH238985 4.364 4.585 4.779 -0.3323 -0.1357 0.0488 28121TIP3 H138986 4.405 4.515 4.728 -1.0145 1.6878 -3.3896 28121TIP3 H238987 4.418 4.662 4.759 -1.5989 0.9814 0.8420 28122TIP3 OH238988 7.371 5.962 1.161 0.1669 0.6633 -0.1118 28122TIP3 H138989 7.316 5.937 1.235 0.0299 4.4260 1.2836 28122TIP3 H238990 7.457 5.980 1.200 1.1689 -0.7458 -1.5411 28123TIP3 OH238991 1.002 5.521 1.932 0.2853 -0.1952 -0.1791 28123TIP3 H138992 0.930 5.553 1.877 1.0233 -1.7559 -2.1513 28123TIP3 H238993 1.065 5.593 1.933 -0.7538 0.7491 0.6351 28124TIP3 OH238994 11.084 9.638 2.124 -0.0157 -0.0475 0.1465 28124TIP3 H138995 11.170 9.649 2.165 -0.5246 -0.0963 1.2766 28124TIP3 H238996 11.102 9.604 2.037 1.1015 -0.1975 0.4308 28125TIP3 OH238997 7.678 0.923 0.778 -0.5773 -0.6433 -0.1723 28125TIP3 H138998 7.653 1.012 0.752 0.0067 -0.1866 0.7863 28125TIP3 H238999 7.770 0.930 0.802 -1.0547 -1.0255 1.9630 28126TIP3 OH239000 11.275 4.530 19.662 0.4469 0.3325 0.6579 28126TIP3 H139001 11.253 4.622 19.649 -0.2614 0.1065 0.1909 28126TIP3 H239002 11.245 4.486 19.582 2.1592 -0.0857 0.1901 28127TIP3 OH239003 3.643 9.673 20.082 -0.1355 -0.0250 0.2296 28127TIP3 H139004 3.662 9.641 19.994 -2.2589 -0.1790 -0.2331 28127TIP3 H239005 3.726 9.669 20.128 1.1156 0.3670 -1.8596 28128TIP3 OH239006 11.519 10.109 21.899 -0.1547 0.1441 -0.0189 28128TIP3 H139007 11.574 10.182 21.872 2.6374 -1.2553 1.5025 28128TIP3 H239008 11.433 10.148 21.916 -0.3578 2.1459 -4.2790 28129TIP3 OH239009 2.552 5.785 20.760 0.1340 -0.1387 -0.3279 28129TIP3 H139010 2.572 5.870 20.721 -1.3783 -0.0007 -0.8899 28129TIP3 H239011 2.471 5.799 20.808 1.0847 -0.7340 1.5407 28130TIP3 OH239012 7.969 6.318 2.751 0.1736 -0.6982 -0.2818 28130TIP3 H139013 7.913 6.394 2.734 -1.7047 -2.4844 -2.7842 28130TIP3 H239014 7.971 6.311 2.847 -2.4831 0.4828 -0.0431 28131TIP3 OH239015 8.672 3.555 2.339 -0.0317 -0.1900 0.0384 28131TIP3 H139016 8.696 3.499 2.265 0.0055 1.0149 -0.9057 28131TIP3 H239017 8.650 3.495 2.409 -0.4375 -1.3855 -1.0743 28132TIP3 OH239018 6.818 2.032 2.660 0.1515 0.0966 -0.3738 28132TIP3 H139019 6.748 2.095 2.643 0.4953 0.5427 -0.1478 28132TIP3 H239020 6.885 2.052 2.595 0.8056 0.8064 0.4830 28133TIP3 OH239021 8.775 2.159 20.710 0.4924 -0.4656 -0.4217 28133TIP3 H139022 8.739 2.227 20.767 0.2204 -1.0446 0.1127 28133TIP3 H239023 8.816 2.207 20.638 1.6213 0.3088 0.6950 28134TIP3 OH239024 5.013 5.675 1.403 0.2274 0.4705 -0.2047 28134TIP3 H139025 4.943 5.609 1.396 -0.7511 1.1913 1.7756 28134TIP3 H239026 4.983 5.733 1.473 2.0103 1.8599 -0.5351 28135TIP3 OH239027 4.515 9.206 19.880 -0.1855 0.4488 -0.4515 28135TIP3 H139028 4.460 9.243 19.949 -0.1281 -2.5735 1.3946 28135TIP3 H239029 4.588 9.166 19.927 0.0880 -1.3600 -2.2885 28136TIP3 OH239030 2.908 8.466 0.820 -0.0157 0.4082 -0.1298 28136TIP3 H139031 2.895 8.550 0.776 1.6690 1.2443 0.8676 28136TIP3 H239032 2.839 8.410 0.785 -0.9779 2.0958 -1.0765 28137TIP3 OH239033 10.587 4.133 2.805 0.3903 -0.0688 0.2884 28137TIP3 H139034 10.557 4.094 2.722 2.7216 1.1016 -1.2132 28137TIP3 H239035 10.561 4.225 2.798 1.3221 0.2134 0.4779 28138TIP3 OH239036 8.901 5.330 2.944 0.1805 0.1583 -0.0895 28138TIP3 H139037 8.889 5.279 2.863 0.0050 2.1178 -1.3794 28138TIP3 H239038 8.856 5.413 2.926 -2.0265 -0.2177 2.9854 28139TIP3 OH239039 8.874 7.033 0.899 -0.4122 -0.8004 0.2068 28139TIP3 H139040 8.906 6.995 0.818 1.5719 1.9425 -0.4465 28139TIP3 H239041 8.947 7.086 0.932 -2.2658 0.8784 1.9689 28140TIP3 OH239042 4.147 10.311 0.054 -0.1553 0.4394 0.0574 28140TIP3 H139043 4.119 10.317 0.146 -1.4128 1.3775 -0.3423 28140TIP3 H239044 4.179 10.399 0.034 1.0427 -0.0352 -0.1314 28141TIP3 OH239045 8.338 4.070 3.814 0.2017 0.1942 -0.1228 28141TIP3 H139046 8.270 4.106 3.871 0.3524 0.8328 -0.3401 28141TIP3 H239047 8.412 4.129 3.825 1.0822 -1.0229 0.8630 28142TIP3 OH239048 10.583 9.142 2.710 -0.0098 0.1132 -0.6554 28142TIP3 H139049 10.519 9.073 2.693 0.6061 -0.7940 0.4945 28142TIP3 H239050 10.667 9.101 2.689 0.3887 0.3831 0.3468 28143TIP3 OH239051 0.034 8.864 22.305 0.0492 -0.0059 -0.1535 28143TIP3 H139052 0.075 8.841 22.222 -0.1851 0.7760 -0.4969 28143TIP3 H239053 0.102 8.909 22.354 -0.7991 2.8914 -1.4217 28144TIP3 OH239054 5.300 8.240 1.851 -0.5086 0.2288 -0.4813 28144TIP3 H139055 5.263 8.235 1.939 0.7572 0.4406 0.0836 28144TIP3 H239056 5.319 8.149 1.827 0.2828 0.2588 -0.0138 28145TIP3 OH239057 4.135 7.855 0.225 -0.2914 -0.3123 -0.4774 28145TIP3 H139058 4.102 7.939 0.192 -1.2233 -0.3177 0.3635 28145TIP3 H239059 4.229 7.858 0.210 -0.2377 1.1221 0.0002 28146TIP3 OH239060 10.775 3.593 1.160 -0.0902 -0.6185 0.3281 28146TIP3 H139061 10.799 3.665 1.219 1.7361 1.6792 -2.9105 28146TIP3 H239062 10.685 3.571 1.184 -0.3483 2.0387 2.1534 28147TIP3 OH239063 5.212 5.473 0.107 0.2674 0.3903 -0.0382 28147TIP3 H139064 5.243 5.465 0.016 -0.5024 -2.4071 -0.1640 28147TIP3 H239065 5.135 5.416 0.110 0.7925 -0.2887 2.5788 28148TIP3 OH239066 5.974 5.781 4.236 0.3836 0.1999 -0.3773 28148TIP3 H139067 6.045 5.804 4.176 0.8602 0.4162 0.2560 28148TIP3 H239068 5.915 5.856 4.232 0.7446 0.5048 -0.0916 28149TIP3 OH239069 6.853 3.278 1.246 -0.1212 -0.5025 -0.0828 28149TIP3 H139070 6.829 3.363 1.209 2.2112 0.3133 0.0942 28149TIP3 H239071 6.849 3.217 1.172 2.8849 0.7851 -1.4885 28150TIP3 OH239072 9.143 9.145 3.596 0.3301 -0.8365 0.7228 28150TIP3 H139073 9.191 9.181 3.671 -0.1228 0.9899 0.1875 28150TIP3 H239074 9.053 9.136 3.627 0.0250 0.4479 0.2721 28151TIP3 OH239075 7.910 4.315 2.370 -0.3410 -0.0162 -0.2980 28151TIP3 H139076 7.886 4.260 2.296 -1.8741 0.2474 -0.0220 28151TIP3 H239077 7.882 4.403 2.344 0.1431 0.2725 0.1370 28152TIP3 OH239078 0.774 7.494 20.323 0.1322 0.2898 0.4050 28152TIP3 H139079 0.763 7.578 20.278 1.3852 0.5515 0.5610 28152TIP3 H239080 0.730 7.431 20.266 0.5247 0.8258 -0.5142 28153TIP3 OH239081 7.283 4.404 4.711 -0.1829 0.3664 0.1881 28153TIP3 H139082 7.367 4.427 4.672 0.2627 0.0816 0.9615 28153TIP3 H239083 7.253 4.484 4.753 -2.0165 1.5410 -2.9870 28154TIP3 OH239084 10.472 0.627 0.827 -0.5898 -0.1893 -0.0051 28154TIP3 H139085 10.378 0.635 0.813 -0.6618 1.1797 1.0185 28154TIP3 H239086 10.504 0.717 0.824 0.6120 -0.5877 0.2231 28155TIP3 OH239087 4.353 10.358 19.905 0.8084 -0.2444 -0.0035 28155TIP3 H139088 4.430 10.332 19.854 0.1291 -0.6415 -0.8519 28155TIP3 H239089 4.297 10.281 19.903 0.7296 -0.2451 1.3084 28156TIP3 OH239090 11.470 4.304 1.544 -0.0206 0.2774 -0.2923 28156TIP3 H139091 11.427 4.384 1.514 -0.5013 -0.3003 -1.1752 28156TIP3 H239092 11.563 4.329 1.554 0.2247 0.4281 -2.5734 28157TIP3 OH239093 5.011 4.947 20.562 0.4276 -0.2418 -0.6739 28157TIP3 H139094 5.041 4.934 20.652 -0.1195 -0.2023 -0.4847 28157TIP3 H239095 5.089 4.935 20.508 1.0768 1.2017 -0.0918 28158TIP3 OH239096 11.026 1.547 21.743 0.1416 0.6940 0.1354 28158TIP3 H139097 10.964 1.491 21.791 1.9517 -0.8083 0.8612 28158TIP3 H239098 11.025 1.630 21.790 -2.9378 1.5510 -1.2214 28159TIP3 OH239099 2.067 8.093 0.025 -0.0212 -0.1919 -0.1950 28159TIP3 H139100 2.038 8.097 -0.065 0.4251 0.0852 -0.3313 28159TIP3 H239101 2.095 8.182 0.046 -2.8846 0.4866 1.1829 28160TIP3 OH239102 4.833 1.974 1.565 -0.6415 -0.1251 0.1271 28160TIP3 H139103 4.874 1.891 1.588 -0.9184 -0.2843 0.0631 28160TIP3 H239104 4.778 1.995 1.640 0.2778 0.5724 0.6223 28161TIP3 OH239105 6.607 2.547 19.489 0.8051 -0.1655 0.6973 28161TIP3 H139106 6.521 2.505 19.500 0.1051 1.2089 0.6471 28161TIP3 H239107 6.612 2.609 19.561 1.2127 0.6818 -0.0496 28162TIP3 OH239108 10.838 1.570 20.313 -0.1662 0.3170 0.2343 28162TIP3 H139109 10.776 1.509 20.352 0.7134 -0.0939 1.0433 28162TIP3 H239110 10.791 1.653 20.310 -1.1366 -0.2350 -0.2410 28163TIP3 OH239111 5.743 0.240 20.844 0.4565 -0.0039 -0.8186 28163TIP3 H139112 5.748 0.336 20.842 -0.6702 0.0655 -0.7651 28163TIP3 H239113 5.686 0.218 20.770 -0.0158 -0.5825 -0.2844 28164TIP3 OH239114 11.434 1.724 0.363 0.0211 -0.0347 -0.3929 28164TIP3 H139115 11.399 1.798 0.412 -2.3077 0.3928 -2.5076 28164TIP3 H239116 11.524 1.750 0.342 -0.1178 1.3341 0.5562 28165TIP3 OH239117 10.728 7.071 1.466 0.0106 0.0368 1.2676 28165TIP3 H139118 10.702 7.160 1.489 1.0262 0.0213 2.6051 28165TIP3 H239119 10.661 7.041 1.405 -1.0865 1.2476 1.8324 28166TIP3 OH239120 10.223 1.882 20.185 0.0406 0.4247 0.4455 28166TIP3 H139121 10.135 1.858 20.216 -0.0266 0.2835 0.1537 28166TIP3 H239122 10.207 1.946 20.116 0.2217 1.2761 1.1756 28167TIP3 OH239123 0.884 6.760 20.170 0.0575 0.2728 0.2716 28167TIP3 H139124 0.866 6.729 20.081 0.0479 1.7841 -0.2889 28167TIP3 H239125 0.859 6.687 20.227 -3.0669 0.4052 -0.7402 28168TIP3 OH239126 6.703 5.575 22.099 0.7329 -0.0090 0.0481 28168TIP3 H139127 6.798 5.566 22.093 1.0126 1.5389 1.4217 28168TIP3 H239128 6.675 5.497 22.147 1.2945 -0.5123 -0.4287 28169TIP3 OH239129 6.498 11.146 21.748 0.5087 -0.1282 -0.3360 28169TIP3 H139130 6.410 11.180 21.765 -0.2155 -1.5066 -1.1803 28169TIP3 H239131 6.533 11.204 21.680 1.0656 1.6378 1.3748 28170TIP3 OH239132 7.091 4.318 1.147 -0.5758 0.4630 0.6449 28170TIP3 H139133 7.006 4.353 1.176 -0.5883 1.5791 -0.6395 28170TIP3 H239134 7.068 4.250 1.083 -0.5141 0.5616 0.5172 28171TIP3 OH239135 5.595 5.089 0.013 0.1640 0.5349 -0.0160 28171TIP3 H139136 5.663 5.156 0.009 1.7286 -0.9709 0.4308 28171TIP3 H239137 5.590 5.066 0.105 0.9864 -1.2355 -0.3679 28172TIP3 OH239138 7.450 5.564 20.423 0.0696 0.0574 0.0279 28172TIP3 H139139 7.426 5.656 20.437 -1.6993 0.2088 -3.0385 28172TIP3 H239140 7.376 5.515 20.457 -0.5083 0.0180 -1.2066 28173TIP3 OH239141 10.645 4.131 3.068 0.0241 -0.1620 0.5414 28173TIP3 H139142 10.618 4.112 2.978 0.3126 -0.2848 0.4815 28173TIP3 H239143 10.685 4.217 3.063 0.6222 -0.4439 0.4363 28174TIP3 OH239144 4.749 7.982 2.920 -0.2392 0.2142 0.1846 28174TIP3 H139145 4.765 8.073 2.947 1.2327 -0.2037 0.8350 28174TIP3 H239146 4.837 7.943 2.916 -0.9824 -2.3183 3.9705 28175TIP3 OH239147 0.875 7.309 21.414 -0.1958 -0.7729 -0.3232 28175TIP3 H139148 0.948 7.249 21.431 -0.7682 -1.1825 0.8502 28175TIP3 H239149 0.797 7.257 21.432 -0.8295 -0.5930 -2.3874 28176TIP3 OH239150 6.190 7.061 1.152 1.0262 0.3329 0.2659 28176TIP3 H139151 6.196 7.121 1.226 1.1968 1.2009 -0.4344 28176TIP3 H239152 6.111 7.088 1.105 -0.1217 -1.3821 1.1117 28177TIP3 OH239153 6.528 2.350 1.558 -0.3418 -0.9068 0.2946 28177TIP3 H139154 6.612 2.381 1.524 -1.1570 -0.3849 -1.3517 28177TIP3 H239155 6.494 2.293 1.489 -1.8949 -0.1151 0.3782 28178TIP3 OH239156 10.250 7.902 19.124 -0.0716 -0.1018 0.5614 28178TIP3 H139157 10.303 7.844 19.178 -1.5796 -1.0456 1.0973 28178TIP3 H239158 10.164 7.859 19.120 -0.3415 0.5187 -1.6216 28179TIP3 OH239159 9.126 5.260 20.929 -0.5397 -0.3989 -0.3132 28179TIP3 H139160 9.179 5.321 20.979 -1.9340 0.3730 0.2840 28179TIP3 H239161 9.056 5.233 20.990 0.4382 -3.1989 -0.2795 28180TIP3 OH239162 6.466 0.799 21.709 0.3859 -0.1814 -0.7684 28180TIP3 H139163 6.385 0.817 21.757 2.4081 2.4951 2.1488 28180TIP3 H239164 6.480 0.705 21.719 -1.8342 -0.5311 -0.5167 28181TIP3 OH239165 4.984 8.987 2.772 -0.0018 -0.1162 0.4489 28181TIP3 H139166 5.053 9.050 2.792 -0.1677 0.8804 -1.8389 28181TIP3 H239167 4.923 9.035 2.716 -1.0136 -1.8235 0.0121 28182TIP3 OH239168 10.576 3.010 19.166 0.1865 0.0614 0.0591 28182TIP3 H139169 10.579 2.949 19.093 0.9493 0.2270 -0.0577 28182TIP3 H239170 10.663 3.005 19.205 0.0972 0.7065 0.3532 28183TIP3 OH239171 3.927 3.198 19.746 0.0574 0.2445 -0.5717 28183TIP3 H139172 3.833 3.183 19.756 -0.0928 1.1074 -0.5817 28183TIP3 H239173 3.946 3.171 19.656 0.1500 -1.4501 -0.0757 28184TIP3 OH239174 5.671 4.804 22.513 0.1723 -0.0484 0.6558 28184TIP3 H139175 5.755 4.839 22.485 -0.2857 0.2767 -0.3799 28184TIP3 H239176 5.619 4.882 22.534 -1.1572 0.0851 -2.5131 28185TIP3 OH239177 8.741 2.072 22.259 -0.2017 0.3823 -0.0831 28185TIP3 H139178 8.703 2.120 22.332 -0.9346 0.5320 -0.5579 28185TIP3 H239179 8.830 2.107 22.251 -0.6328 1.4490 -0.2395 28186TIP3 OH239180 3.515 1.584 20.721 0.8375 -0.2095 0.0233 28186TIP3 H139181 3.485 1.566 20.810 0.7555 -0.7375 -0.1082 28186TIP3 H239182 3.440 1.565 20.665 1.6693 -2.5798 -0.4053 28187TIP3 OH239183 0.458 6.565 21.239 -0.8809 0.0999 0.5250 28187TIP3 H139184 0.453 6.525 21.326 -1.0666 -0.2552 0.3543 28187TIP3 H239185 0.380 6.620 21.234 -1.9296 -1.3906 -0.1526 28188TIP3 OH239186 5.501 10.173 19.799 -0.3207 0.1069 0.2457 28188TIP3 H139187 5.549 10.254 19.780 0.4516 -0.6040 -1.0084 28188TIP3 H239188 5.555 10.127 19.863 0.1545 -0.2030 -0.3637 28189TIP3 OH239189 11.366 1.444 0.055 0.0730 0.1750 -0.7885 28189TIP3 H139190 11.446 1.446 0.108 -0.3188 0.1365 -0.1840 28189TIP3 H239191 11.345 1.537 0.041 -0.4077 0.1990 0.0355 28190TIP3 OH239192 7.147 2.956 21.008 0.4192 -0.4777 -0.3046 28190TIP3 H139193 7.118 2.944 21.099 -3.3048 -0.0853 -1.2778 28190TIP3 H239194 7.218 3.019 21.014 2.1110 -2.4408 2.4926 28191TIP3 OH239195 9.592 1.676 2.505 0.2922 -0.3289 0.7705 28191TIP3 H139196 9.498 1.669 2.488 0.2364 0.3478 0.7846 28191TIP3 H239197 9.628 1.592 2.475 -0.1128 -0.0184 -0.6796 28192TIP3 OH239198 7.671 1.315 18.829 0.6021 -0.5082 0.0649 28192TIP3 H139199 7.680 1.315 18.924 0.5679 -0.7132 0.0684 28192TIP3 H239200 7.761 1.313 18.796 0.6839 1.4350 0.0776 28193TIP3 OH239201 9.819 8.364 21.344 0.2477 -0.3159 0.0869 28193TIP3 H139202 9.909 8.358 21.377 0.7640 -0.5930 -1.3001 28193TIP3 H239203 9.808 8.286 21.289 -0.8559 -0.3032 0.2665 28194TIP3 OH239204 7.819 2.667 1.565 0.7164 0.2812 0.3748 28194TIP3 H139205 7.876 2.593 1.549 0.8074 0.3513 0.3749 28194TIP3 H239206 7.731 2.634 1.547 0.9016 0.6926 -1.5194 28195TIP3 OH239207 6.851 9.729 21.826 -0.4883 -0.0794 0.7473 28195TIP3 H139208 6.827 9.807 21.876 1.4217 0.8567 0.3102 28195TIP3 H239209 6.787 9.724 21.755 1.1071 3.0110 -1.1205 28196TIP3 OH239210 6.729 5.873 1.941 0.5083 -0.2374 -0.0697 28196TIP3 H139211 6.735 5.964 1.970 0.0715 -0.3723 0.4593 28196TIP3 H239212 6.691 5.826 2.015 2.3937 -1.1939 0.3624 28197TIP3 OH239213 1.899 11.027 21.287 -0.4794 -0.6628 -0.2673 28197TIP3 H139214 1.854 11.050 21.206 -0.0552 0.3673 -0.2299 28197TIP3 H239215 1.991 11.017 21.261 -0.4341 -0.9281 -0.0147 28198TIP3 OH239216 4.244 10.247 1.774 -0.0946 -0.1562 -0.1030 28198TIP3 H139217 4.226 10.157 1.802 -3.0853 -0.1645 -1.6975 28198TIP3 H239218 4.329 10.242 1.730 0.6371 -1.8033 1.4065 28199TIP3 OH239219 4.815 9.090 1.141 0.2318 0.1836 0.2424 28199TIP3 H139220 4.728 9.108 1.106 0.8567 1.6798 -0.6677 28199TIP3 H239221 4.801 9.024 1.209 -1.3400 -1.1078 -1.2573 28200TIP3 OH239222 10.353 7.787 20.263 0.1276 0.0043 -0.3565 28200TIP3 H139223 10.347 7.695 20.240 1.0113 -0.1169 -0.1370 28200TIP3 H239224 10.412 7.824 20.196 1.4356 -0.0259 0.7350 28201TIP3 OH239225 3.115 4.599 2.407 -0.2561 0.5953 0.2961 28201TIP3 H139226 3.150 4.517 2.442 -1.6604 -0.9856 -1.8126 28201TIP3 H239227 3.164 4.667 2.454 3.0205 -1.4081 0.0933 28202TIP3 OH239228 8.085 8.177 1.872 0.4168 0.1291 -0.0338 28202TIP3 H139229 7.991 8.185 1.885 0.0813 -1.5577 -1.1262 28202TIP3 H239230 8.097 8.091 1.831 2.5065 -0.0701 0.8201 28203TIP3 OH239231 2.409 2.551 3.513 0.4870 0.6441 0.4209 28203TIP3 H139232 2.364 2.508 3.586 -0.1037 -0.7004 -0.6995 28203TIP3 H239233 2.404 2.644 3.535 -2.5475 0.5650 0.5742 28204TIP3 OH239234 11.267 6.049 2.819 0.2024 -0.3116 -0.0453 28204TIP3 H139235 11.292 5.965 2.857 -1.9674 -0.9425 0.1148 28204TIP3 H239236 11.176 6.062 2.847 -0.2514 1.0033 -1.9072 28205TIP3 OH239237 5.723 9.365 3.480 0.4835 0.2171 0.3430 28205TIP3 H139238 5.636 9.327 3.465 0.6675 0.1732 -0.6981 28205TIP3 H239239 5.745 9.339 3.569 -1.0792 1.2279 1.0773 28206TIP3 OH239240 2.157 11.261 2.445 0.2946 -0.6573 0.8718 28206TIP3 H139241 2.186 11.342 2.404 -0.0979 0.0060 1.8512 28206TIP3 H239242 2.161 11.195 2.375 2.0890 -0.1462 0.4618 28207TIP3 OH239243 2.032 6.657 3.240 0.4745 0.0570 -0.1037 28207TIP3 H139244 2.118 6.663 3.199 1.0070 -0.4684 0.8896 28207TIP3 H239245 1.974 6.705 3.181 1.1309 -0.9439 -1.6208 28208TIP3 OH239246 1.659 10.805 2.040 -0.1479 0.2627 -1.1705 28208TIP3 H139247 1.742 10.840 2.074 -0.2886 0.7151 -1.2877 28208TIP3 H239248 1.594 10.872 2.061 -0.5749 -0.2981 -0.6631 28209TIP3 OH239249 7.979 2.216 0.797 -0.1217 0.0021 0.0224 28209TIP3 H139250 7.935 2.237 0.880 1.5503 0.9526 0.7101 28209TIP3 H239251 7.946 2.129 0.775 1.7375 -1.7787 3.4094 28210TIP3 OH239252 11.015 8.124 22.280 0.4696 0.0044 0.0613 28210TIP3 H139253 10.947 8.181 22.318 0.1046 -0.7644 0.5885 28210TIP3 H239254 11.068 8.183 22.226 -1.3045 0.4276 -1.3166 28211TIP3 OH239255 7.491 1.307 19.874 0.6437 -0.3736 -0.1045 28211TIP3 H139256 7.414 1.250 19.867 1.3451 -1.3838 0.1043 28211TIP3 H239257 7.476 1.360 19.952 -0.1903 -0.0118 -0.5038 28212TIP3 OH239258 6.681 3.959 1.557 0.5022 0.2102 -0.0974 28212TIP3 H139259 6.603 3.914 1.525 -0.1198 1.3631 -0.2597 28212TIP3 H239260 6.718 4.001 1.479 0.5028 0.8059 0.2229 28213TIP3 OH239261 10.045 8.164 2.266 0.2384 -0.3844 -0.1307 28213TIP3 H139262 10.034 8.109 2.343 -0.1907 -0.0010 0.0865 28213TIP3 H239263 10.139 8.182 2.263 0.2646 -0.4438 0.2735 28214TIP3 OH239264 9.072 8.306 22.313 -0.2921 -0.2969 0.7172 28214TIP3 H139265 9.070 8.275 22.403 -3.6195 0.3993 1.0186 28214TIP3 H239266 9.044 8.230 22.261 1.0528 -0.5275 0.2945 28215TIP3 OH239267 2.775 3.897 1.504 -0.5750 0.1163 0.7669 28215TIP3 H139268 2.794 3.975 1.555 -2.4502 1.4183 -0.4230 28215TIP3 H239269 2.810 3.825 1.557 0.1505 1.6356 2.4514 28216TIP3 OH239270 2.952 0.116 2.970 -0.0846 0.2865 0.4725 28216TIP3 H139271 2.890 0.043 2.964 0.3228 -0.2261 1.9991 28216TIP3 H239272 3.003 0.098 3.050 0.7647 1.6719 0.2800 28217TIP3 OH239273 2.003 9.022 3.267 0.2457 0.5107 -0.4252 28217TIP3 H139274 2.000 9.066 3.182 2.8682 2.9526 0.5666 28217TIP3 H239275 2.006 8.929 3.246 -0.5423 0.9745 -2.9059 28218TIP3 OH239276 7.517 6.725 20.323 0.3591 -0.0720 -0.2955 28218TIP3 H139277 7.428 6.759 20.329 0.2006 -0.3511 -0.9917 28218TIP3 H239278 7.509 6.646 20.269 0.7414 -1.1387 1.1424 28219TIP3 OH239279 10.528 2.898 2.310 0.2354 0.0045 0.0613 28219TIP3 H139280 10.478 2.980 2.303 0.2929 0.1078 0.7487 28219TIP3 H239281 10.601 2.909 2.250 1.5897 1.4677 1.8564 28220TIP3 OH239282 4.507 2.777 1.704 -0.1883 -0.0307 0.3114 28220TIP3 H139283 4.527 2.863 1.740 -0.0855 -0.4793 1.3346 28220TIP3 H239284 4.526 2.786 1.610 0.3453 0.9004 0.4960 28221TIP3 OH239285 3.694 3.357 1.158 0.1678 0.7817 0.3848 28221TIP3 H139286 3.704 3.436 1.211 1.5347 0.7216 0.2445 28221TIP3 H239287 3.780 3.315 1.160 -0.3377 -0.3369 -0.1349 28222TIP3 OH239288 5.481 9.737 2.556 0.5079 -0.0543 0.4586 28222TIP3 H139289 5.473 9.788 2.636 0.1662 -0.7958 0.9053 28222TIP3 H239290 5.545 9.669 2.576 -0.5511 -1.0616 0.5565 28223TIP3 OH239291 9.291 6.496 0.104 0.0727 -0.2146 -0.1281 28223TIP3 H139292 9.211 6.468 0.060 -0.8894 -1.1567 2.0870 28223TIP3 H239293 9.281 6.590 0.115 -1.5396 -0.5186 1.5113 28224TIP3 OH239294 1.070 1.387 2.371 -0.5825 -0.2220 -0.1509 28224TIP3 H139295 1.030 1.403 2.456 -1.2446 2.8080 -0.8912 28224TIP3 H239296 1.162 1.408 2.384 -0.2246 -1.9561 0.2966 28225TIP3 OH239297 7.685 4.640 21.076 -0.7099 0.2498 0.2654 28225TIP3 H139298 7.642 4.714 21.035 -1.8031 1.0520 2.6680 28225TIP3 H239299 7.773 4.671 21.096 -0.4291 0.1139 -0.7325 28226TIP3 OH239300 3.533 10.550 1.013 0.3707 1.1706 -0.1107 28226TIP3 H139301 3.470 10.490 1.053 -0.2963 0.7176 -1.7517 28226TIP3 H239302 3.618 10.510 1.031 0.0099 0.3330 -0.2067 28227TIP3 OH239303 3.304 9.412 20.630 -0.0728 -0.4362 0.2408 28227TIP3 H139304 3.393 9.447 20.637 -0.4554 1.0517 -1.5231 28227TIP3 H239305 3.258 9.449 20.706 0.5910 -0.5865 0.7317 28228TIP3 OH239306 9.600 8.811 1.996 -0.0565 0.4247 0.7244 28228TIP3 H139307 9.567 8.864 1.924 -1.1143 0.7768 1.4410 28228TIP3 H239308 9.637 8.875 2.058 -0.0764 0.2154 0.9565 28229TIP3 OH239309 11.157 5.376 2.423 0.1094 0.0206 0.0163 28229TIP3 H139310 11.171 5.460 2.467 2.4843 -0.3424 0.0518 28229TIP3 H239311 11.062 5.372 2.410 -0.0856 2.6461 0.1037 28230TIP3 OH239312 9.298 3.872 3.242 -0.7740 -0.0140 0.0977 28230TIP3 H139313 9.303 3.935 3.170 -1.0447 -0.2919 -0.1688 28230TIP3 H239314 9.298 3.926 3.321 -0.6482 0.3033 -0.1165 28231TIP3 OH239315 10.826 2.542 0.838 0.3190 0.1254 0.3745 28231TIP3 H139316 10.888 2.491 0.786 1.2488 1.0570 0.5355 28231TIP3 H239317 10.753 2.483 0.853 -0.6446 0.2368 -3.1476 28232TIP3 OH239318 6.960 8.385 19.850 -0.0093 -0.5917 0.3229 28232TIP3 H139319 6.989 8.309 19.901 -1.8214 -0.9271 0.9076 28232TIP3 H239320 6.866 8.372 19.839 -0.3240 1.4860 0.2776 28233TIP3 OH239321 10.653 10.132 0.516 -0.0922 0.0905 -0.0669 28233TIP3 H139322 10.739 10.115 0.553 -0.2383 1.6549 1.0782 28233TIP3 H239323 10.641 10.227 0.523 -3.0035 -0.2717 2.4985 28234TIP3 OH239324 11.506 2.754 1.731 -0.1428 -0.3577 -0.4915 28234TIP3 H139325 11.555 2.708 1.799 -0.5560 0.1182 0.1406 28234TIP3 H239326 11.432 2.696 1.712 -0.2628 -0.2924 -0.2241 28235TIP3 OH239327 11.274 1.311 21.128 0.5526 0.2994 -0.2439 28235TIP3 H139328 11.241 1.281 21.213 0.4128 -0.3766 -0.5306 28235TIP3 H239329 11.310 1.232 21.087 4.7985 1.3587 1.0213 28236TIP3 OH239330 8.697 4.672 2.009 -1.1275 0.1456 0.6878 28236TIP3 H139331 8.702 4.702 2.100 0.0960 0.9332 0.3882 28236TIP3 H239332 8.762 4.725 1.963 -1.5382 -0.4338 -0.6003 28237TIP3 OH239333 7.815 6.939 20.032 0.1696 0.3304 -0.1972 28237TIP3 H139334 7.863 7.015 20.000 -0.8208 0.9740 -0.1865 28237TIP3 H239335 7.735 6.975 20.071 -2.2010 -0.8495 -3.4876 28238TIP3 OH239336 4.648 11.092 0.481 -0.0910 0.6218 -0.6735 28238TIP3 H139337 4.557 11.098 0.449 -0.0055 0.1201 -1.0283 28238TIP3 H239338 4.700 11.080 0.401 0.1956 0.0058 -0.3985 28239TIP3 OH239339 6.979 5.570 19.943 0.1188 -0.4005 0.4364 28239TIP3 H139340 7.006 5.635 19.878 1.9498 -0.5948 0.9703 28239TIP3 H239341 7.012 5.487 19.910 -1.2940 -0.9414 0.2983 28240TIP3 OH239342 7.352 6.018 0.676 0.0417 -0.5864 0.1088 28240TIP3 H139343 7.425 6.023 0.614 -0.0233 -0.8785 0.0057 28240TIP3 H239344 7.376 6.078 0.746 -0.3976 0.6140 -0.7313 28241TIP3 OH239345 5.421 1.264 3.133 -0.0405 0.3167 -0.3879 28241TIP3 H139346 5.517 1.261 3.142 -0.1183 1.2508 1.3470 28241TIP3 H239347 5.391 1.295 3.218 -1.9957 -1.1187 -0.5012 28242TIP3 OH239348 2.917 10.581 2.668 -0.2471 0.2191 0.4571 28242TIP3 H139349 2.852 10.614 2.729 -0.0442 1.4438 0.0328 28242TIP3 H239350 2.866 10.532 2.603 -0.3640 -2.1552 2.1909 28243TIP3 OH239351 6.137 6.544 1.106 -0.1215 -0.1968 0.5783 28243TIP3 H139352 6.177 6.629 1.085 0.1715 -0.7272 -1.2033 28243TIP3 H239353 6.044 6.562 1.114 -0.5764 -0.1337 -3.1370 28244TIP3 OH239354 4.502 6.669 0.540 0.3772 -0.2224 0.0302 28244TIP3 H139355 4.425 6.690 0.592 0.3954 -0.8947 0.3465 28244TIP3 H239356 4.521 6.749 0.491 -1.0317 -0.3252 -0.7223 28245TIP3 OH239357 7.232 8.301 4.613 -0.0169 0.6199 0.2902 28245TIP3 H139358 7.278 8.372 4.657 -1.4926 0.1491 2.7872 28245TIP3 H239359 7.265 8.221 4.655 -1.1285 0.1126 0.2284 28246TIP3 OH239360 4.501 2.348 3.201 -0.2436 0.2540 0.0463 28246TIP3 H139361 4.531 2.260 3.222 0.8367 0.8761 1.3118 28246TIP3 H239362 4.406 2.342 3.203 -0.2042 -0.5669 1.7740 28247TIP3 OH239363 5.300 0.347 1.276 -0.0402 -0.1415 -0.2393 28247TIP3 H139364 5.343 0.263 1.262 3.1955 1.5087 -0.9609 28247TIP3 H239365 5.298 0.389 1.190 -0.7602 0.9329 0.2709 28248TIP3 OH239366 2.972 10.302 2.395 0.4925 -0.0613 -0.1171 28248TIP3 H139367 2.926 10.243 2.455 -0.6393 0.2292 -0.6551 28248TIP3 H239368 2.919 10.381 2.395 2.2730 1.1974 1.0014 28249TIP3 OH239369 1.312 11.491 0.216 -0.6038 0.0794 -0.3712 28249TIP3 H139370 1.322 11.429 0.288 0.3534 0.4505 -0.1653 28249TIP3 H239371 1.224 11.527 0.226 -0.3684 0.3482 0.7885 28250TIP3 OH239372 7.927 4.268 4.241 0.2629 0.1713 -0.2533 28250TIP3 H139373 7.993 4.303 4.181 0.3020 1.3492 0.4551 28250TIP3 H239374 7.943 4.312 4.324 -1.2223 0.2576 0.0204 28251TIP3 OH239375 2.929 2.051 1.060 -0.6106 -0.3465 -0.2501 28251TIP3 H139376 2.907 1.959 1.048 2.2010 -1.0139 -1.2555 28251TIP3 H239377 2.900 2.072 1.149 -1.5905 -2.0892 -0.1204 28252TIP3 OH239378 3.938 1.430 21.073 -0.4364 0.0736 0.3714 28252TIP3 H139379 3.891 1.349 21.058 0.3673 -0.4205 0.4691 28252TIP3 H239380 3.901 1.492 21.009 -0.5466 -0.5689 -0.1937 28253TIP3 OH239381 5.331 1.198 3.577 -0.5864 0.4227 -0.5056 28253TIP3 H139382 5.252 1.156 3.541 0.4585 -1.5285 -0.6692 28253TIP3 H239383 5.341 1.158 3.663 0.0141 0.9470 -0.3293 28254TIP3 OH239384 9.847 2.291 0.054 -0.0706 -0.0905 -0.1752 28254TIP3 H139385 9.859 2.231 -0.020 -1.0425 -0.7907 0.2196 28254TIP3 H239386 9.802 2.367 0.016 0.4622 0.0574 -0.5215 28255TIP3 OH239387 6.994 6.375 3.700 0.0428 0.6803 -0.1771 28255TIP3 H139388 6.906 6.358 3.734 -0.0810 -0.1070 -0.8487 28255TIP3 H239389 6.979 6.419 3.616 0.1775 -1.5094 -1.4330 28256TIP3 OH239390 1.108 0.935 2.154 0.2136 0.1275 -0.2216 28256TIP3 H139391 1.115 1.030 2.155 0.3749 0.1202 0.8485 28256TIP3 H239392 1.072 0.913 2.240 0.4352 -0.7947 -0.3543 28257TIP3 OH239393 2.011 5.670 20.155 0.1644 0.4538 -0.1036 28257TIP3 H139394 1.955 5.739 20.192 -1.4477 -1.0239 0.3438 28257TIP3 H239395 2.081 5.659 20.218 -0.3222 0.7601 0.4986 28258TIP3 OH239396 8.109 5.141 21.378 -0.4116 0.0401 0.2344 28258TIP3 H139397 8.156 5.218 21.410 -0.9146 -0.1198 1.4081 28258TIP3 H239398 8.115 5.147 21.283 -1.0167 1.9207 0.2633 28259TIP3 OH239399 11.446 10.092 21.287 -0.3694 -0.4301 -0.0225 28259TIP3 H139400 11.419 10.099 21.195 -1.1121 0.6167 0.2519 28259TIP3 H239401 11.377 10.038 21.327 -0.1250 -0.7617 -0.0470 28260TIP3 OH239402 10.262 10.095 3.337 0.1703 0.4785 -0.6124 28260TIP3 H139403 10.285 10.095 3.430 0.6622 -1.5280 -0.7098 28260TIP3 H239404 10.175 10.055 3.333 0.1005 0.6571 -1.0192 28261TIP3 OH239405 9.358 4.953 0.478 -0.7998 -0.1202 -0.2952 28261TIP3 H139406 9.424 4.889 0.451 -0.6031 0.0344 -0.1770 28261TIP3 H239407 9.351 4.941 0.573 1.2411 1.9190 0.1896 28262TIP3 OH239408 8.873 1.900 20.758 0.0757 -0.0273 -0.2749 28262TIP3 H139409 8.918 1.913 20.841 0.2493 -1.7631 -0.0693 28262TIP3 H239410 8.840 1.987 20.735 0.3411 0.5486 1.4094 28263TIP3 OH239411 7.295 4.607 4.492 0.1375 -0.1781 0.2214 28263TIP3 H139412 7.372 4.604 4.550 0.7270 -1.5970 -0.5770 28263TIP3 H239413 7.331 4.596 4.404 -0.7739 1.6303 -0.4136 28264TIP3 OH239414 2.135 6.921 2.027 0.2804 0.0286 0.1141 28264TIP3 H139415 2.041 6.926 2.012 0.1724 1.0619 0.9759 28264TIP3 H239416 2.165 7.012 2.020 1.2078 -0.2864 -0.1270 28265TIP3 OH239417 5.638 2.815 2.456 0.2083 -0.2638 -0.0270 28265TIP3 H139418 5.631 2.814 2.551 1.5287 -0.8656 0.0828 28265TIP3 H239419 5.547 2.812 2.425 -0.2040 -1.6064 1.2024 28266TIP3 OH239420 5.903 10.325 3.495 -0.4434 0.1811 -0.0375 28266TIP3 H139421 5.882 10.308 3.587 -1.5022 0.2398 -0.2571 28266TIP3 H239422 5.840 10.392 3.469 0.0010 0.3243 -0.7512 28267TIP3 OH239423 10.240 7.364 0.926 -0.6552 -0.2702 -0.1480 28267TIP3 H139424 10.272 7.419 0.998 -2.5736 2.9913 -1.5778 28267TIP3 H239425 10.319 7.320 0.892 0.2891 -2.4143 4.0683 28268TIP3 OH239426 0.267 7.375 19.479 0.6400 -0.6898 0.0411 28268TIP3 H139427 0.244 7.411 19.393 1.5223 -1.6387 -0.6049 28268TIP3 H239428 0.248 7.282 19.472 0.7555 -0.7770 0.8637 28269TIP3 OH239429 11.483 10.174 22.391 -0.2412 -0.0066 -0.4516 28269TIP3 H139430 11.533 10.141 22.316 -0.6013 -0.1380 -0.6377 28269TIP3 H239431 11.417 10.232 22.352 0.8005 1.4731 -0.0832 28270TIP3 OH239432 6.382 2.778 2.510 0.8577 -0.1614 0.0358 28270TIP3 H139433 6.379 2.872 2.490 1.6185 0.1006 1.0789 28270TIP3 H239434 6.381 2.774 2.606 0.0447 -1.2635 0.0018 28271TIP3 OH239435 0.360 8.177 1.677 -0.0928 -0.2032 -0.4577 28271TIP3 H139436 0.317 8.220 1.752 -1.0563 0.8856 -1.5839 28271TIP3 H239437 0.451 8.204 1.684 0.0929 -1.0815 0.9702 28272TIP3 OH239438 1.770 1.205 20.871 0.0852 0.5649 -0.1763 28272TIP3 H139439 1.739 1.260 20.943 -0.4288 -3.0156 2.6977 28272TIP3 H239440 1.692 1.158 20.841 0.9775 -1.3131 0.2315 28273TIP3 OH239441 2.136 4.792 0.538 -0.5913 0.0801 -0.1461 28273TIP3 H139442 2.198 4.719 0.544 0.0549 0.3816 -2.3815 28273TIP3 H239443 2.184 4.866 0.574 -0.8028 -0.3144 0.9879 28274TIP3 OH239444 9.201 3.781 2.079 -0.4083 0.2254 0.3359 28274TIP3 H139445 9.188 3.812 1.989 -0.5403 0.5042 0.4481 28274TIP3 H239446 9.119 3.803 2.124 0.2374 1.5480 0.9297 28275TIP3 OH239447 9.613 5.158 1.430 -0.1953 -0.5011 0.1888 28275TIP3 H139448 9.676 5.088 1.446 -0.9038 -1.5816 -1.4260 28275TIP3 H239449 9.653 5.212 1.362 -0.3915 -0.3482 0.1924 28276TIP3 OH239450 11.104 10.383 22.102 -0.0804 -0.2905 0.2429 28276TIP3 H139451 11.167 10.341 22.043 -0.1746 -1.5239 0.9677 28276TIP3 H239452 11.019 10.371 22.060 -0.3325 -2.4429 1.2328 28277TIP3 OH239453 2.877 8.344 19.816 0.7124 0.5438 -0.2028 28277TIP3 H139454 2.859 8.407 19.886 0.6489 0.9448 -0.5766 28277TIP3 H239455 2.843 8.261 19.849 1.3788 0.5589 0.5688 28278TIP3 OH239456 4.221 3.370 20.300 0.0612 -0.3022 0.0640 28278TIP3 H139457 4.232 3.413 20.215 0.9373 -2.0845 -0.7682 28278TIP3 H239458 4.256 3.282 20.287 -0.2630 -0.7808 2.1438 28279TIP3 OH239459 8.883 6.839 2.668 0.0141 0.2664 -0.0560 28279TIP3 H139460 8.952 6.892 2.708 0.2784 -0.5917 0.6792 28279TIP3 H239461 8.915 6.819 2.580 0.1978 0.7883 -0.1102 28280TIP3 OH239462 3.906 7.287 21.816 -0.2418 -0.1661 0.3793 28280TIP3 H139463 3.847 7.353 21.781 0.9276 0.3426 -0.7262 28280TIP3 H239464 3.852 7.236 21.876 -1.5249 0.9094 0.1909 28281TIP3 OH239465 5.756 2.880 21.962 -0.1719 -0.3069 0.6925 28281TIP3 H139466 5.761 2.975 21.969 0.7153 -0.2482 -0.4160 28281TIP3 H239467 5.798 2.848 22.042 -2.3900 0.1799 2.1473 28282TIP3 OH239468 10.333 4.396 1.811 0.8374 -0.2402 0.1203 28282TIP3 H139469 10.351 4.457 1.740 1.4807 0.5094 0.9014 28282TIP3 H239470 10.304 4.451 1.883 0.1674 -0.9874 0.4394 28283TIP3 OH239471 5.163 10.365 2.552 -0.0469 -0.1050 0.0460 28283TIP3 H139472 5.144 10.336 2.463 0.7907 -0.0863 -0.1416 28283TIP3 H239473 5.194 10.287 2.597 -1.4392 -0.3591 0.6301 28284TIP3 OH239474 5.497 7.555 3.485 -0.2938 -0.2947 -0.5100 28284TIP3 H139475 5.576 7.562 3.432 0.5746 -1.7708 0.5366 28284TIP3 H239476 5.486 7.643 3.522 -1.8572 1.3163 -4.2463 28285TIP3 OH239477 8.998 1.753 2.246 0.2952 -0.4729 0.3851 28285TIP3 H139478 8.942 1.729 2.320 -0.4313 -0.7195 -0.2340 28285TIP3 H239479 8.939 1.797 2.185 0.7641 -0.8161 -0.3207 28286TIP3 OH239480 3.532 2.899 0.204 0.5340 -0.2367 0.0312 28286TIP3 H139481 3.597 2.960 0.169 0.9254 0.0730 1.2426 28286TIP3 H239482 3.447 2.937 0.181 0.7808 0.4627 0.2564 28287TIP3 OH239483 11.346 4.946 4.125 0.2184 0.0410 -0.0643 28287TIP3 H139484 11.293 4.987 4.057 0.8636 0.0772 -0.5619 28287TIP3 H239485 11.434 4.943 4.087 0.3839 -0.8509 0.3793 28288TIP3 OH239486 10.317 5.098 0.790 -0.0700 0.0832 0.1405 28288TIP3 H139487 10.240 5.107 0.733 0.0440 0.9393 0.1181 28288TIP3 H239488 10.324 5.182 0.835 0.7002 -0.0807 0.3396 28289TIP3 OH239489 4.853 4.552 0.577 -0.0207 -0.5807 0.0751 28289TIP3 H139490 4.929 4.512 0.535 0.1126 0.2787 -0.5306 28289TIP3 H239491 4.789 4.562 0.507 -1.0816 -2.1767 0.7725 28290TIP3 OH239492 6.314 2.155 1.757 0.1987 0.3174 0.1894 28290TIP3 H139493 6.313 2.224 1.691 -0.3873 -0.4400 -0.6222 28290TIP3 H239494 6.345 2.198 1.836 -1.4562 1.8552 0.0683 28291TIP3 OH239495 5.917 4.334 2.046 -0.2470 -0.2279 -0.6047 28291TIP3 H139496 5.996 4.292 2.079 0.2562 -0.6630 -2.2674 28291TIP3 H239497 5.851 4.265 2.048 -0.7927 0.2786 1.3045 28292TIP3 OH239498 0.099 1.835 0.417 -0.2414 0.1116 0.0896 28292TIP3 H139499 0.177 1.796 0.376 -1.0231 -1.3028 -0.1157 28292TIP3 H239500 0.111 1.929 0.407 0.6666 -0.1364 -1.3812 28293TIP3 OH239501 0.542 5.404 1.174 -0.2699 -0.0133 -0.2592 28293TIP3 H139502 0.458 5.418 1.217 -0.9956 0.2904 -1.7062 28293TIP3 H239503 0.592 5.484 1.191 0.0138 -0.4701 1.1725 28294TIP3 OH239504 7.314 9.655 22.477 0.7377 -0.3094 -0.8257 28294TIP3 H139505 7.242 9.718 22.479 0.6993 -0.3582 -0.6752 28294TIP3 H239506 7.332 9.636 22.569 2.3207 1.2949 -0.7505 28295TIP3 OH239507 7.356 5.483 22.507 -0.2856 0.2221 0.6512 28295TIP3 H139508 7.411 5.408 22.482 -0.3220 0.4554 -0.1542 28295TIP3 H239509 7.312 5.508 22.426 -1.1469 0.4103 1.1655 28296TIP3 OH239510 7.067 4.987 20.939 0.0700 0.3229 -0.1182 28296TIP3 H139511 6.977 4.981 20.971 -0.1839 -0.4843 -0.9509 28296TIP3 H239512 7.117 5.018 21.015 -0.4032 -2.0493 1.2500 28297TIP3 OH239513 2.147 8.734 2.019 0.3832 0.2672 0.2738 28297TIP3 H139514 2.081 8.768 2.080 -0.2194 0.0104 -0.2266 28297TIP3 H239515 2.132 8.640 2.016 -0.5302 0.4229 -1.3249 28298TIP3 OH239516 6.684 5.975 0.277 0.1169 0.6077 -0.2287 28298TIP3 H139517 6.688 5.885 0.244 0.8704 0.5310 0.0464 28298TIP3 H239518 6.677 6.029 0.198 0.5009 0.3475 -0.4441 28299TIP3 OH239519 7.743 9.939 20.451 -0.2545 -0.2322 -0.2327 28299TIP3 H139520 7.815 9.980 20.402 -0.8238 -1.3712 -2.0919 28299TIP3 H239521 7.686 10.013 20.475 -0.1748 0.3262 -1.6726 28300TIP3 OH239522 8.128 2.945 20.195 0.4039 0.4088 0.0334 28300TIP3 H139523 8.216 2.971 20.220 0.7363 -0.5699 -0.0840 28300TIP3 H239524 8.113 2.862 20.241 1.6383 -2.3749 -3.9642 28301TIP3 OH239525 0.881 11.131 19.026 0.1712 -0.0996 -0.3459 28301TIP3 H139526 0.840 11.217 19.038 -2.1003 -0.9730 -1.3806 28301TIP3 H239527 0.813 11.068 19.047 1.3975 -1.6724 -0.8510 28302TIP3 OH239528 5.699 2.572 3.963 -0.0769 -0.2054 -0.5117 28302TIP3 H139529 5.679 2.561 3.870 -2.3952 1.0593 -0.2305 28302TIP3 H239530 5.675 2.488 4.003 -0.8173 -0.1333 -0.8003 28303TIP3 OH239531 2.233 5.246 3.148 -0.0579 -0.1272 0.5039 28303TIP3 H139532 2.192 5.315 3.200 0.4783 -0.1003 0.8948 28303TIP3 H239533 2.174 5.171 3.157 -0.0812 -0.0550 0.9630 28304TIP3 OH239534 7.731 9.306 0.623 0.1047 0.1039 0.2934 28304TIP3 H139535 7.742 9.269 0.711 -0.7155 0.4616 0.5507 28304TIP3 H239536 7.644 9.278 0.596 1.5657 -3.0197 -1.8728 28305TIP3 OH239537 10.385 9.199 21.773 0.0079 0.0788 -0.5606 28305TIP3 H139538 10.414 9.267 21.713 -0.3452 1.3544 0.6643 28305TIP3 H239539 10.465 9.155 21.800 0.4346 1.1203 -0.0833 28306TIP3 OH239540 1.602 7.910 20.114 -0.2579 0.1187 0.4548 28306TIP3 H139541 1.682 7.939 20.157 -0.5226 1.6446 -0.0231 28306TIP3 H239542 1.611 7.941 20.024 -1.1294 -0.2015 0.2503 28307TIP3 OH239543 8.487 4.188 1.376 -0.1319 0.3986 -0.1375 28307TIP3 H139544 8.482 4.277 1.341 0.4297 0.3950 -0.2290 28307TIP3 H239545 8.430 4.136 1.318 -1.0816 0.8332 0.3739 28308TIP3 OH239546 6.438 10.501 21.506 0.1414 -0.5780 -0.4229 28308TIP3 H139547 6.412 10.414 21.475 -0.6665 0.0401 -1.5634 28308TIP3 H239548 6.384 10.517 21.583 0.5824 -1.2358 0.0349 28309TIP3 OH239549 8.633 6.123 0.835 0.3097 -0.0109 0.3558 28309TIP3 H139550 8.705 6.141 0.775 1.4479 0.8609 1.8909 28309TIP3 H239551 8.557 6.108 0.779 1.1303 1.5839 -1.2656 28310TIP3 OH239552 2.556 6.718 3.622 0.1619 -0.1170 0.3859 28310TIP3 H139553 2.473 6.670 3.615 0.3788 -0.4825 0.2720 28310TIP3 H239554 2.610 6.682 3.552 0.0224 0.9300 -0.2794 28311TIP3 OH239555 1.458 8.791 2.922 0.3032 -0.1777 -0.3616 28311TIP3 H139556 1.524 8.811 2.855 0.1748 -0.8891 -0.7012 28311TIP3 H239557 1.430 8.702 2.903 -1.1004 0.2626 -0.5052 28312TIP3 OH239558 11.483 2.501 19.488 -0.2882 0.6548 -0.0799 28312TIP3 H139559 11.466 2.500 19.394 -1.8473 -0.9283 0.1605 28312TIP3 H239560 11.418 2.562 19.523 1.0565 2.1545 -0.1130 28313TIP3 OH239561 8.123 6.389 20.981 -0.4148 -0.1408 0.1054 28313TIP3 H139562 8.097 6.408 20.890 -0.9109 1.2627 0.5134 28313TIP3 H239563 8.056 6.431 21.034 0.3830 -0.1485 1.1455 28314TIP3 OH239564 6.038 3.813 0.598 -0.1399 0.3145 0.2512 28314TIP3 H139565 5.965 3.759 0.569 -2.3790 2.8110 0.8246 28314TIP3 H239566 6.086 3.834 0.519 -0.7984 -0.3378 -0.3345 28315TIP3 OH239567 11.113 9.840 20.260 0.2516 -0.0663 0.3093 28315TIP3 H139568 11.058 9.918 20.262 0.2425 0.0784 -2.2446 28315TIP3 H239569 11.077 9.783 20.329 -1.1501 1.2460 0.7117 28316TIP3 OH239570 2.555 3.951 1.837 -0.4132 0.2235 0.1496 28316TIP3 H139571 2.629 3.936 1.896 -0.6104 1.5004 0.7733 28316TIP3 H239572 2.527 3.864 1.811 0.5700 -0.3233 0.8417 28317TIP3 OH239573 3.400 0.853 19.578 0.3375 -0.4694 0.3413 28317TIP3 H139574 3.458 0.816 19.645 1.3485 0.0539 -0.2249 28317TIP3 H239575 3.368 0.934 19.616 1.2254 0.0279 0.0533 28318TIP3 OH239576 11.070 3.633 22.453 -0.2107 0.2441 -0.3707 28318TIP3 H139577 11.057 3.701 22.386 -1.4171 0.7491 0.3478 28318TIP3 H239578 11.067 3.551 22.404 1.3801 0.6747 -1.2689 28319TIP3 OH239579 3.861 0.542 0.531 0.3277 0.8516 -0.5403 28319TIP3 H139580 3.766 0.538 0.519 -0.1452 -0.2213 2.5236 28319TIP3 H239581 3.882 0.635 0.528 -0.8114 1.0972 -1.3053 28320TIP3 OH239582 5.134 3.681 20.498 -0.3155 -0.1755 -0.4000 28320TIP3 H139583 5.213 3.691 20.445 -1.1138 0.0540 -1.5903 28320TIP3 H239584 5.113 3.588 20.493 0.8199 -0.5659 1.3558 28321TIP3 OH239585 9.582 3.083 2.159 -0.0868 0.0430 0.3967 28321TIP3 H139586 9.522 3.135 2.106 -1.0226 -0.6707 0.7450 28321TIP3 H239587 9.652 3.059 2.098 0.6433 2.0939 0.3360 28322TIP3 OH239588 10.157 9.294 2.557 0.5434 -0.4253 -0.2599 28322TIP3 H139589 10.113 9.375 2.530 0.3784 -0.0399 1.1311 28322TIP3 H239590 10.093 9.225 2.540 0.4239 -0.1959 -0.7768 28323TIP3 OH239591 9.037 6.963 1.934 -0.1150 0.2592 -0.0953 28323TIP3 H139592 9.057 6.986 2.025 -1.4154 0.0600 0.2504 28323TIP3 H239593 9.122 6.971 1.889 0.6788 -0.2702 1.2443 28324TIP3 OH239594 9.243 5.366 4.273 -0.0552 -0.5613 0.2915 28324TIP3 H139595 9.254 5.364 4.178 -0.6345 -0.2499 0.2131 28324TIP3 H239596 9.153 5.335 4.287 -0.6458 1.2114 0.6062 28325TIP3 OH239597 2.272 0.354 22.382 -0.0958 -0.2088 0.2110 28325TIP3 H139598 2.289 0.355 22.288 2.0076 -2.9052 0.4486 28325TIP3 H239599 2.176 0.357 22.389 -0.3843 -1.6188 -2.0898 28326TIP3 OH239600 7.723 8.403 2.921 0.2137 -0.5131 0.4355 28326TIP3 H139601 7.769 8.444 2.847 -1.7839 -0.0355 -0.6169 28326TIP3 H239602 7.792 8.358 2.970 1.8903 0.7545 -0.6337 28327TIP3 OH239603 4.436 10.354 1.103 -0.2708 -0.0317 -0.5178 28327TIP3 H139604 4.427 10.394 1.017 2.8136 -0.1350 -1.0204 28327TIP3 H239605 4.508 10.291 1.092 0.6689 0.4154 2.2407 28328TIP3 OH239606 9.597 2.839 20.734 0.1529 -0.0658 0.1829 28328TIP3 H139607 9.655 2.771 20.768 -0.2522 -1.1620 -1.2162 28328TIP3 H239608 9.656 2.904 20.696 0.4867 -0.8373 -0.6324 28329TIP3 OH239609 9.098 5.744 19.558 -0.6406 0.4347 -0.2488 28329TIP3 H139610 9.017 5.796 19.563 -0.0900 1.2803 0.0643 28329TIP3 H239611 9.079 5.678 19.491 -1.8799 0.0885 0.4059 28330TIP3 OH239612 0.478 0.488 20.716 0.3708 0.0528 -0.2682 28330TIP3 H139613 0.573 0.502 20.714 0.7778 -2.1669 0.5278 28330TIP3 H239614 0.458 0.469 20.808 -0.9365 0.9566 -0.3417 28331TIP3 OH239615 6.199 3.634 20.596 -0.0650 -0.2628 0.2335 28331TIP3 H139616 6.218 3.564 20.533 -1.1820 0.4136 -0.8921 28331TIP3 H239617 6.121 3.677 20.562 0.0525 0.9575 1.4123 28332TIP3 OH239618 6.485 9.661 2.092 0.3874 -0.8413 0.1878 28332TIP3 H139619 6.461 9.598 2.024 -2.8282 1.1703 -0.7994 28332TIP3 H239620 6.538 9.727 2.046 -0.7819 -0.1027 -0.1415 28333TIP3 OH239621 6.830 9.285 4.330 -0.7224 0.1639 0.5562 28333TIP3 H139622 6.903 9.330 4.374 -0.6514 -0.3119 0.9309 28333TIP3 H239623 6.779 9.356 4.291 -0.2419 0.5268 0.5675 28334TIP3 OH239624 7.161 1.499 20.432 0.0506 0.4457 -0.2611 28334TIP3 H139625 7.203 1.510 20.347 0.9889 0.8586 0.2504 28334TIP3 H239626 7.158 1.587 20.469 -1.0355 0.3844 -0.1663 28335TIP3 OH239627 8.065 4.260 3.552 0.4322 -0.2084 0.2131 28335TIP3 H139628 7.974 4.285 3.535 0.7438 -0.1209 -1.4546 28335TIP3 H239629 8.095 4.324 3.617 -0.5825 -0.0267 0.5298 28336TIP3 OH239630 2.266 10.757 2.740 0.2396 0.3674 0.2054 28336TIP3 H139631 2.262 10.845 2.702 0.6608 0.5157 0.4964 28336TIP3 H239632 2.252 10.698 2.666 -0.1157 0.6817 0.0202 28337TIP3 OH239633 1.217 6.933 20.706 0.4777 0.1312 -0.0083 28337TIP3 H139634 1.140 6.938 20.650 -0.2390 0.3707 0.9601 28337TIP3 H239635 1.286 6.899 20.650 -0.3657 -0.2032 -0.8668 28338TIP3 OH239636 8.046 1.708 2.679 -0.0984 -0.2701 0.2078 28338TIP3 H139637 8.123 1.754 2.645 -1.1718 0.1003 -1.8762 28338TIP3 H239638 7.998 1.774 2.729 0.6148 -0.3443 1.0055 28339TIP3 OH239639 3.949 2.388 1.902 -0.2970 -0.0843 -0.0787 28339TIP3 H139640 4.026 2.388 1.845 0.5246 1.8160 0.9644 28339TIP3 H239641 3.963 2.313 1.960 0.7778 0.2134 0.0766 28340TIP3 OH239642 6.150 0.569 21.501 -0.4470 0.6030 -0.0925 28340TIP3 H139643 6.070 0.536 21.461 -0.2452 0.5578 -0.4703 28340TIP3 H239644 6.121 0.627 21.571 -0.8197 -1.2705 1.3735 28341TIP3 OH239645 8.866 9.447 2.873 0.1602 0.0110 -0.1206 28341TIP3 H139646 8.803 9.435 2.803 -0.0212 -1.3317 0.2482 28341TIP3 H239647 8.833 9.393 2.945 0.6527 0.8916 0.8019 28342TIP3 OH239648 4.144 11.431 2.679 -0.1852 0.1548 0.2524 28342TIP3 H139649 4.155 11.376 2.601 -0.2267 -1.8396 1.5687 28342TIP3 H239650 4.147 11.369 2.752 0.2171 1.9901 1.8752 28343TIP3 OH239651 10.477 1.618 1.946 -0.2364 0.6345 -0.1287 28343TIP3 H139652 10.391 1.648 1.974 -1.3258 -0.7809 -1.7572 28343TIP3 H239653 10.469 1.604 1.852 1.2404 -1.1394 -0.0659 28344TIP3 OH239654 7.283 9.038 22.162 0.3754 -0.0246 -0.4958 28344TIP3 H139655 7.242 9.111 22.208 0.8416 -0.1808 0.1765 28344TIP3 H239656 7.216 8.970 22.159 0.3489 -0.0202 -0.0296 28345TIP3 OH239657 5.250 3.217 21.256 0.3586 -0.4720 0.2215 28345TIP3 H139658 5.260 3.133 21.212 -0.2971 0.1574 -1.2198 28345TIP3 H239659 5.192 3.199 21.330 -1.3388 -0.9731 -1.1621 28346TIP3 OH239660 7.033 4.520 4.519 0.3201 0.2223 0.0525 28346TIP3 H139661 7.109 4.567 4.484 -0.3014 0.7150 -0.6888 28346TIP3 H239662 7.068 4.463 4.587 1.2365 1.0683 0.3091 28347TIP3 OH239663 5.447 10.358 3.121 0.1040 0.1483 -0.3536 28347TIP3 H139664 5.446 10.298 3.046 1.5851 1.2907 -1.3421 28347TIP3 H239665 5.439 10.445 3.083 0.9282 0.7650 0.8250 28348TIP3 OH239666 10.689 11.336 2.632 -0.3660 -0.4265 0.5948 28348TIP3 H139667 10.668 11.379 2.715 -1.1654 1.5167 -0.5509 28348TIP3 H239668 10.783 11.347 2.622 -0.7885 3.4868 -0.8133 28349TIP3 OH239669 9.663 3.368 21.588 0.3314 0.2018 0.3302 28349TIP3 H139670 9.615 3.396 21.665 -1.0060 -1.1664 0.0544 28349TIP3 H239671 9.753 3.397 21.603 -0.0880 0.7500 1.9702 28350TIP3 OH239672 1.791 11.497 2.417 -0.0464 0.9304 0.0336 28350TIP3 H139673 1.705 11.536 2.406 -1.1186 -0.9790 1.1089 28350TIP3 H239674 1.810 11.456 2.333 -0.3345 1.0560 -0.0938 28351TIP3 OH239675 10.623 4.033 20.585 0.1674 -0.8729 0.6317 28351TIP3 H139676 10.700 3.979 20.599 -0.4131 -1.4760 1.6410 28351TIP3 H239677 10.566 4.013 20.659 0.0250 1.2871 1.1695 28352TIP3 OH239678 0.556 10.843 0.058 -0.9130 -0.2203 0.7997 28352TIP3 H139679 0.520 10.929 0.078 0.5018 1.1525 -1.9823 28352TIP3 H239680 0.501 10.810 -0.013 -0.3252 -0.7252 0.5635 28353TIP3 OH239681 6.732 5.271 4.464 -0.3871 -0.4234 -0.0408 28353TIP3 H139682 6.654 5.320 4.438 -0.5067 -0.3724 0.4206 28353TIP3 H239683 6.718 5.183 4.429 -0.5068 -0.3297 -0.2292 28354TIP3 OH239684 11.212 3.399 3.946 0.0604 -0.2265 0.1043 28354TIP3 H139685 11.226 3.393 3.852 -0.8961 -1.3851 0.0123 28354TIP3 H239686 11.291 3.361 3.984 -0.5946 -2.0917 -0.3013 28355TIP3 OH239687 1.954 6.208 3.318 -0.1522 0.4993 -0.1289 28355TIP3 H139688 1.916 6.136 3.369 1.0594 -0.7707 -0.9705 28355TIP3 H239689 1.968 6.277 3.383 -0.5130 -0.3385 0.8826 28356TIP3 OH239690 9.924 0.461 2.548 -0.2685 -0.0883 0.0291 28356TIP3 H139691 9.892 0.510 2.624 0.3204 2.0777 -1.0397 28356TIP3 H239692 9.915 0.521 2.475 1.8161 -1.0671 -1.1298 28357TIP3 OH239693 4.277 5.543 0.651 0.1832 -0.0743 -0.2545 28357TIP3 H139694 4.367 5.575 0.653 0.6098 -1.2774 1.2211 28357TIP3 H239695 4.279 5.470 0.589 0.5499 -0.9199 0.7178 28358TIP3 OH239696 6.340 0.736 20.836 0.4862 -0.2190 -0.2716 28358TIP3 H139697 6.253 0.758 20.870 0.8301 0.9578 -0.1191 28358TIP3 H239698 6.350 0.642 20.855 0.2210 0.1471 1.9114 28359TIP3 OH239699 3.216 10.428 0.139 0.0413 -0.6866 0.7480 28359TIP3 H139700 3.211 10.424 0.044 0.8683 -1.5969 0.7268 28359TIP3 H239701 3.272 10.504 0.157 1.8233 -1.8744 0.4163 28360TIP3 OH239702 9.707 4.386 22.539 -0.3660 -0.1212 0.3314 28360TIP3 H139703 9.663 4.457 22.493 0.7225 -0.2336 -0.9145 28360TIP3 H239704 9.794 4.381 22.500 0.6845 -0.1248 2.5264 28361TIP3 OH239705 1.690 4.852 18.539 0.4517 0.3003 -0.6821 28361TIP3 H139706 1.689 4.756 18.536 -0.7257 0.3147 -1.3003 28361TIP3 H239707 1.645 4.874 18.621 0.8892 0.3272 -0.4452 28362TIP3 OH239708 5.725 4.029 3.921 -0.1740 -0.4505 0.7107 28362TIP3 H139709 5.816 4.054 3.936 -0.6184 0.0626 2.8954 28362TIP3 H239710 5.676 4.111 3.928 -0.7773 -0.6481 -0.9242 28363TIP3 OH239711 11.105 4.611 2.093 0.1528 -0.4741 -0.6117 28363TIP3 H139712 11.191 4.645 2.117 1.0129 -1.8368 -1.6344 28363TIP3 H239713 11.098 4.626 1.999 -0.1510 -1.5338 -0.7800 28364TIP3 OH239714 2.651 6.725 0.841 0.1477 0.5686 0.1572 28364TIP3 H139715 2.671 6.812 0.808 -1.0776 0.2143 -1.6893 28364TIP3 H239716 2.734 6.678 0.839 0.5077 1.2163 -0.4407 28365TIP3 OH239717 8.534 4.331 3.515 0.0165 0.2123 -0.0658 28365TIP3 H139718 8.514 4.420 3.485 -0.9059 -0.7279 -2.4975 28365TIP3 H239719 8.624 4.316 3.486 -0.0580 0.1367 -0.2616 28366TIP3 OH239720 8.237 6.752 1.197 -0.0240 -0.3798 0.0579 28366TIP3 H139721 8.192 6.738 1.114 1.1542 -0.8291 -0.5143 28366TIP3 H239722 8.252 6.847 1.200 -0.0677 -0.3635 -0.2345 28367TIP3 OH239723 4.408 5.290 0.699 0.0630 0.3150 0.1865 28367TIP3 H139724 4.349 5.282 0.624 -1.5267 -0.1705 1.4531 28367TIP3 H239725 4.434 5.200 0.719 2.0254 0.5839 -0.9217 28368TIP3 OH239726 6.558 4.544 4.192 -0.1463 0.4506 0.4181 28368TIP3 H139727 6.517 4.568 4.276 -0.3877 -1.4755 0.9011 28368TIP3 H239728 6.651 4.560 4.206 -0.2945 1.0910 0.7046 28369TIP3 OH239729 2.681 5.102 19.270 0.0082 -0.1380 0.5750 28369TIP3 H139730 2.697 5.196 19.277 1.5839 -0.4480 1.5447 28369TIP3 H239731 2.683 5.084 19.176 -2.9483 1.1655 0.1389 28370TIP3 OH239732 10.713 4.963 1.975 -0.3655 0.5984 0.5401 28370TIP3 H139733 10.637 4.965 1.916 -0.3844 -3.1952 0.1591 28370TIP3 H239734 10.780 5.014 1.929 -1.3977 0.4926 -1.1890 28371TIP3 OH239735 10.363 10.583 18.788 0.5250 0.5806 0.3438 28371TIP3 H139736 10.352 10.677 18.771 1.7283 0.6108 -0.4422 28371TIP3 H239737 10.435 10.578 18.851 -0.3427 0.2177 1.3313 28372TIP3 OH239738 8.295 5.732 2.183 0.2751 -0.4349 -0.0269 28372TIP3 H139739 8.249 5.816 2.190 0.2420 -0.3536 -1.0313 28372TIP3 H239740 8.386 5.753 2.203 0.1368 -0.3104 0.4893 28373TIP3 OH239741 11.426 10.545 21.719 0.8253 0.2878 0.0793 28373TIP3 H139742 11.483 10.548 21.796 0.4801 1.3038 0.3044 28373TIP3 H239743 11.439 10.629 21.676 1.3595 -0.4427 -1.2476 28374TIP3 OH239744 10.852 4.816 1.723 -0.0310 -0.5240 -0.3312 28374TIP3 H139745 10.851 4.852 1.812 0.6786 0.2253 -0.6063 28374TIP3 H239746 10.930 4.760 1.721 0.1275 -0.2991 -0.5610 28375TIP3 OH239747 7.734 5.592 22.431 0.2504 -0.6085 -0.2872 28375TIP3 H139748 7.666 5.597 22.363 1.2681 0.7789 -1.2859 28375TIP3 H239749 7.719 5.509 22.475 -1.5963 -0.6943 -1.0007 28376TIP3 OH239750 4.922 2.013 0.020 -0.2392 -0.1212 0.5369 28376TIP3 H139751 4.871 2.093 0.013 1.1514 0.8467 0.9980 28376TIP3 H239752 4.937 2.002 0.114 2.0837 0.7917 0.3516 28377TIP3 OH239753 6.884 7.971 20.842 0.3543 0.0146 0.2875 28377TIP3 H139754 6.873 8.048 20.786 -0.9192 0.2061 0.7494 28377TIP3 H239755 6.850 7.898 20.790 -0.4502 0.1283 0.6310 28378TIP3 OH239756 1.722 9.580 20.313 -0.2583 -0.3090 -0.4172 28378TIP3 H139757 1.778 9.655 20.337 1.1759 -0.7890 -2.0547 28378TIP3 H239758 1.667 9.614 20.242 -1.5362 -0.0658 0.6663 28379TIP3 OH239759 0.984 7.347 20.382 -0.2802 -0.2771 0.2936 28379TIP3 H139760 0.921 7.414 20.357 0.6697 0.7583 0.5991 28379TIP3 H239761 0.968 7.275 20.321 -2.2392 -0.3561 0.8285 28380TIP3 OH239762 9.812 -0.001 2.967 0.2384 0.0306 0.3153 28380TIP3 H139763 9.782 0.086 2.940 -0.8485 -0.4202 0.0068 28380TIP3 H239764 9.779 -0.011 3.056 0.9271 0.1901 0.5892 28381TIP3 OH239765 4.998 4.531 1.358 -0.1315 -0.0416 0.0874 28381TIP3 H139766 5.023 4.491 1.275 0.2182 0.0191 0.1616 28381TIP3 H239767 5.009 4.461 1.422 0.6813 0.2309 0.2481 28382TIP3 OH239768 9.793 2.358 2.507 -0.2925 0.4691 -0.8306 28382TIP3 H139769 9.784 2.347 2.413 -1.1979 0.2190 -0.7214 28382TIP3 H239770 9.718 2.312 2.544 0.0429 0.5828 0.0144 28383TIP3 OH239771 8.856 0.576 21.354 -0.0349 -0.1144 0.3617 28383TIP3 H139772 8.848 0.506 21.418 0.4449 -0.8045 -0.3201 28383TIP3 H239773 8.777 0.628 21.366 0.8537 0.8684 2.7730 28384TIP3 OH239774 3.967 3.077 20.991 -0.3484 -0.2393 0.6100 28384TIP3 H139775 3.988 3.169 21.003 -0.0757 0.1725 -2.2601 28384TIP3 H239776 4.049 3.031 21.008 -0.1998 0.1663 0.9954 28385TIP3 OH239777 6.884 6.916 3.554 0.1689 0.3552 0.2142 28385TIP3 H139778 6.879 6.999 3.506 0.7900 0.9036 1.0611 28385TIP3 H239779 6.902 6.942 3.645 -0.9983 -0.6558 0.7597 28386TIP3 OH239780 7.437 3.504 20.889 0.2295 0.1248 0.5886 28386TIP3 H139781 7.388 3.512 20.807 0.4752 -1.9324 0.1905 28386TIP3 H239782 7.479 3.419 20.884 -0.4085 -0.4394 3.2345 28387TIP3 OH239783 9.119 5.186 1.743 0.5892 0.1505 -0.3347 28387TIP3 H139784 9.171 5.259 1.708 -0.7408 1.1797 -0.2271 28387TIP3 H239785 9.097 5.134 1.666 0.1643 0.7729 -0.6383 28388TIP3 OH239786 0.537 3.080 0.688 0.3700 -0.3365 -0.0042 28388TIP3 H139787 0.509 3.135 0.614 -1.6516 -1.5764 -0.2201 28388TIP3 H239788 0.478 3.104 0.759 0.6802 -0.9304 0.4634 28389TIP3 OH239789 3.163 9.516 1.909 -0.5364 0.6284 0.0329 28389TIP3 H139790 3.165 9.484 1.999 0.1073 0.9815 0.1501 28389TIP3 H239791 3.245 9.485 1.871 -1.0711 -0.0343 -0.6200 28390TIP3 OH239792 2.864 7.084 0.173 -0.0219 0.4557 -0.2555 28390TIP3 H139793 2.790 7.090 0.233 0.1819 -0.4322 0.0995 28390TIP3 H239794 2.862 6.993 0.142 -0.2536 0.9524 -1.7646 28391TIP3 OH239795 5.589 4.008 20.000 0.1117 0.6461 -0.0191 28391TIP3 H139796 5.602 4.041 19.911 -0.0858 -0.3525 -0.4350 28391TIP3 H239797 5.607 4.083 20.056 0.9727 1.0978 -0.8636 28392TIP3 OH239798 10.056 6.630 20.952 -0.3814 -0.0552 -0.2818 28392TIP3 H139799 10.053 6.723 20.974 -1.9666 -0.4203 1.3087 28392TIP3 H239800 10.147 6.612 20.930 0.1857 1.6036 0.6093 28393TIP3 OH239801 9.210 11.051 21.657 0.2625 0.5017 -0.0197 28393TIP3 H139802 9.239 11.079 21.744 -0.9650 1.4127 0.1304 28393TIP3 H239803 9.248 11.115 21.597 0.2266 0.5132 -0.0299 28394TIP3 OH239804 8.616 0.002 2.037 -0.1900 -0.1670 0.9945 28394TIP3 H139805 8.634 0.067 1.968 1.1175 -0.2269 1.2709 28394TIP3 H239806 8.701 -0.034 2.060 -0.7323 -0.9042 1.9239 28395TIP3 OH239807 4.449 7.334 1.794 0.2296 -0.4207 -0.3144 28395TIP3 H139808 4.369 7.360 1.747 -0.3940 -0.8182 0.4882 28395TIP3 H239809 4.427 7.248 1.832 1.0875 -0.5910 -0.1911 28396TIP3 OH239810 1.317 11.218 1.089 -0.1680 -0.6742 -0.1940 28396TIP3 H139811 1.314 11.181 1.001 -1.3482 1.1009 -0.9677 28396TIP3 H239812 1.241 11.276 1.093 0.9386 0.7818 1.3112 28397TIP3 OH239813 8.365 6.965 2.982 0.4058 -0.0228 -0.0146 28397TIP3 H139814 8.314 6.931 2.909 -0.3913 -0.9354 0.9426 28397TIP3 H239815 8.430 6.897 3.000 -0.9514 -0.9555 1.6575 28398TIP3 OH239816 11.058 8.751 21.724 0.4002 0.0298 0.2894 28398TIP3 H139817 11.071 8.785 21.636 -0.2846 -0.9945 -0.2333 28398TIP3 H239818 11.145 8.750 21.763 0.5754 1.3667 -0.0392 28399TIP3 OH239819 9.412 4.977 19.526 0.1906 -0.7071 -0.3942 28399TIP3 H139820 9.318 4.958 19.529 0.3714 -1.5891 2.2617 28399TIP3 H239821 9.452 4.906 19.576 2.6440 -1.8581 -3.6030 28400TIP3 OH239822 4.601 5.244 0.390 -0.2082 0.2309 0.9034 28400TIP3 H139823 4.608 5.149 0.394 -0.9472 0.0317 -1.2057 28400TIP3 H239824 4.661 5.270 0.319 -0.6547 1.2283 0.8657 28401TIP3 OH239825 6.223 11.058 1.367 -0.2546 0.5439 -0.2950 28401TIP3 H139826 6.191 10.970 1.347 -0.0118 0.4478 -0.2595 28401TIP3 H239827 6.157 11.095 1.426 0.3223 -0.1133 0.7902 28402TIP3 OH239828 7.310 8.228 3.013 0.1074 -0.3704 -0.3084 28402TIP3 H139829 7.217 8.251 3.009 -0.1515 -1.1277 0.9285 28402TIP3 H239830 7.355 8.306 2.980 -0.9351 0.2144 -0.4039 28403TIP3 OH239831 4.996 3.000 3.119 0.1557 -0.3537 0.2825 28403TIP3 H139832 5.059 2.930 3.102 1.2788 0.3518 1.3652 28403TIP3 H239833 5.020 3.034 3.205 -0.1903 1.5252 -0.3111 28404TIP3 OH239834 1.547 1.774 0.833 -0.7919 -0.0785 -0.2914 28404TIP3 H139835 1.545 1.690 0.789 1.9160 0.4103 -1.5671 28404TIP3 H239836 1.539 1.753 0.926 1.1464 -1.9280 -0.4712 28405TIP3 OH239837 7.599 0.617 1.433 0.0022 -0.0292 -0.1523 28405TIP3 H139838 7.586 0.642 1.342 0.8952 -0.9317 -0.5532 28405TIP3 H239839 7.518 0.572 1.458 -0.1588 0.0212 -0.5789 28406TIP3 OH239840 4.696 8.487 1.428 0.0760 0.1577 -0.3285 28406TIP3 H139841 4.649 8.523 1.503 -0.2877 0.1510 -0.5474 28406TIP3 H239842 4.765 8.432 1.466 1.4248 2.0101 0.0263 28407TIP3 OH239843 11.047 2.652 2.328 -0.2491 -0.5633 0.0254 28407TIP3 H139844 10.963 2.608 2.317 0.1657 -1.0836 -1.1468 28407TIP3 H239845 11.102 2.619 2.257 0.6710 0.4407 0.2381 28408TIP3 OH239846 3.005 9.450 20.330 -0.1625 0.5338 -0.0476 28408TIP3 H139847 3.034 9.431 20.419 -0.8340 -1.1942 -0.1557 28408TIP3 H239848 3.040 9.378 20.277 0.9458 1.9664 -1.3688 28409TIP3 OH239849 0.322 9.315 0.025 -0.7424 -0.7997 0.6350 28409TIP3 H139850 0.278 9.271 0.097 -2.8307 1.0253 0.5976 28409TIP3 H239851 0.337 9.404 0.058 -0.1787 -0.4178 -0.6017 28410TIP3 OH239852 9.265 8.837 1.636 0.0057 0.3286 -0.0844 28410TIP3 H139853 9.226 8.750 1.631 -0.4982 0.5014 0.6555 28410TIP3 H239854 9.221 8.879 1.710 -0.0825 1.3716 -0.7034 28411TIP3 OH239855 8.082 10.807 19.901 0.2177 0.3992 0.0247 28411TIP3 H139856 8.138 10.833 19.973 2.6556 -0.4538 -1.4510 28411TIP3 H239857 8.063 10.715 19.917 0.7599 0.2092 -0.3867 28412TIP3 OH239858 4.865 0.605 2.682 0.6701 0.3234 0.4847 28412TIP3 H139859 4.790 0.622 2.625 1.5323 2.2462 -0.1578 28412TIP3 H239860 4.827 0.565 2.760 -0.7734 -0.5072 -0.5873 28413TIP3 OH239861 3.268 5.422 0.566 0.5074 -0.0124 0.3248 28413TIP3 H139862 3.294 5.446 0.477 -0.0365 -0.1172 0.1350 28413TIP3 H239863 3.349 5.428 0.617 1.0741 -1.0708 -0.4026 28414TIP3 OH239864 5.022 0.158 19.519 -0.7047 0.1457 0.4122 28414TIP3 H139865 4.972 0.198 19.590 1.0002 1.5992 0.8548 28414TIP3 H239866 5.093 0.110 19.562 0.5257 1.2835 -0.2695 28415TIP3 OH239867 4.008 4.362 20.086 -0.0944 -0.4842 -0.7235 28415TIP3 H139868 3.966 4.447 20.088 0.8487 0.0171 -1.3008 28415TIP3 H239869 4.071 4.364 20.158 1.0033 -0.0863 -1.6554 28416TIP3 OH239870 6.971 6.717 20.378 -0.3024 -0.3678 -0.6582 28416TIP3 H139871 6.961 6.785 20.311 -0.3025 -0.5077 -0.8004 28416TIP3 H239872 6.887 6.716 20.424 0.2259 0.8325 0.3934 28417TIP3 OH239873 4.338 5.277 21.405 -0.3452 0.1457 0.2612 28417TIP3 H139874 4.422 5.271 21.358 0.3601 0.9527 1.3606 28417TIP3 H239875 4.317 5.187 21.428 0.6402 0.0031 0.6645 28418TIP3 OH239876 11.079 7.619 19.442 0.2535 -0.1238 0.1466 28418TIP3 H139877 11.053 7.528 19.462 -0.4870 -0.2597 -1.3091 28418TIP3 H239878 11.174 7.615 19.435 0.2138 -0.8587 -0.1506 28419TIP3 OH239879 3.655 4.855 20.352 -0.1663 -0.4050 1.2358 28419TIP3 H139880 3.567 4.889 20.368 -0.1528 -0.0420 0.5470 28419TIP3 H239881 3.699 4.923 20.302 0.7921 -0.2095 2.2918 28420TIP3 OH239882 10.095 11.264 22.220 -0.1154 0.1829 -0.4549 28420TIP3 H139883 10.066 11.174 22.207 -0.6674 0.1624 0.7425 28420TIP3 H239884 10.075 11.308 22.138 -3.0250 0.0105 0.0379 28421TIP3 OH239885 6.317 6.251 0.583 -0.4387 -0.2628 0.0396 28421TIP3 H139886 6.241 6.261 0.525 0.0341 -0.9431 -0.7274 28421TIP3 H239887 6.392 6.256 0.524 0.0780 -0.4405 0.6758 28422TIP3 OH239888 9.050 2.664 3.515 -0.0484 -0.2608 -0.3617 28422TIP3 H139889 9.103 2.679 3.593 -0.4253 -2.4164 0.3714 28422TIP3 H239890 9.093 2.715 3.446 1.3487 0.2237 0.8321 28423TIP3 OH239891 10.103 0.034 22.418 0.1233 0.8694 0.2096 28423TIP3 H139892 10.125 -0.057 22.398 -0.6618 0.9725 -1.2257 28423TIP3 H239893 10.024 0.028 22.471 0.6435 0.7033 0.9967 28424TIP3 OH239894 5.907 3.234 20.063 0.2007 0.0603 0.2736 28424TIP3 H139895 5.934 3.321 20.093 -0.5284 0.1701 0.6452 28424TIP3 H239896 5.969 3.212 19.993 0.1443 1.0582 -0.1065 28425TIP3 OH239897 1.499 5.659 21.230 0.6188 0.6537 -0.0202 28425TIP3 H139898 1.556 5.731 21.258 3.0820 -1.1418 -0.0221 28425TIP3 H239899 1.505 5.660 21.134 1.9724 -0.4585 0.0232 28426TIP3 OH239900 11.368 4.092 1.416 -0.3176 0.1089 -0.2791 28426TIP3 H139901 11.403 4.159 1.476 -0.1456 0.7755 -1.1028 28426TIP3 H239902 11.273 4.100 1.424 -0.2957 -0.1042 0.2238 28427TIP3 OH239903 6.722 7.616 3.573 -0.1723 -0.3593 0.2843 28427TIP3 H139904 6.714 7.524 3.549 -1.5186 -0.7207 1.9436 28427TIP3 H239905 6.762 7.615 3.660 0.9771 0.7104 -0.1960 28428TIP3 OH239906 6.612 4.498 2.913 0.2950 -0.3905 0.2582 28428TIP3 H139907 6.644 4.580 2.876 1.3717 -0.8919 0.0595 28428TIP3 H239908 6.682 4.434 2.897 -0.3014 -1.2282 0.8708 28429TIP3 OH239909 3.211 10.208 20.623 -0.6859 -0.1683 -0.2388 28429TIP3 H139910 3.286 10.218 20.682 0.9444 -1.6321 -1.9315 28429TIP3 H239911 3.180 10.297 20.609 0.5299 0.4541 0.7803 28430TIP3 OH239912 10.160 5.528 21.408 -0.2430 0.0041 0.3093 28430TIP3 H139913 10.203 5.448 21.437 0.3565 0.3454 0.3829 28430TIP3 H239914 10.221 5.598 21.432 0.2132 0.3189 -1.6365 28431TIP3 OH239915 11.209 8.234 22.087 0.2124 -0.1130 -0.5088 28431TIP3 H139916 11.223 8.177 22.011 1.1387 -1.5404 0.6560 28431TIP3 H239917 11.276 8.206 22.150 -0.2594 1.3002 0.6851 28432TIP3 OH239918 10.162 0.044 20.965 0.0062 -0.1615 -0.1061 28432TIP3 H139919 10.073 0.040 20.930 -0.5497 0.7349 1.1335 28432TIP3 H239920 10.171 0.134 20.998 1.4894 -0.1415 -0.4845 28433TIP3 OH239921 4.769 11.380 0.064 -0.4119 0.5282 -0.3046 28433TIP3 H139922 4.767 11.472 0.040 1.5596 0.1596 -2.1170 28433TIP3 H239923 4.764 11.380 0.160 -2.0460 2.3929 -0.3389 28434TIP3 OH239924 10.593 4.281 20.825 0.4786 0.4251 0.4951 28434TIP3 H139925 10.536 4.222 20.776 0.9754 0.0864 0.3202 28434TIP3 H239926 10.636 4.225 20.890 0.3182 0.7519 0.8952 28435TIP3 OH239927 7.937 1.065 22.327 -0.6754 -0.5047 -0.3592 28435TIP3 H139928 8.010 1.024 22.373 -1.0708 -2.1420 -1.1125 28435TIP3 H239929 7.969 1.077 22.238 0.6657 4.0851 0.4455 28436TIP3 OH239930 10.428 10.292 19.818 0.0873 -0.0253 -0.0653 28436TIP3 H139931 10.400 10.239 19.893 1.2155 -1.0943 -0.3460 28436TIP3 H239932 10.461 10.227 19.755 0.8302 0.9662 -0.7287 28437TIP3 OH239933 6.228 10.798 20.040 -0.1718 0.7220 -0.0830 28437TIP3 H139934 6.266 10.825 19.956 0.9534 1.3554 0.5867 28437TIP3 H239935 6.166 10.868 20.062 -0.7741 0.3469 -0.5718 28438TIP3 OH239936 10.602 9.438 21.763 -0.2052 -0.2469 0.1202 28438TIP3 H139937 10.654 9.467 21.689 0.4013 -1.4616 0.0343 28438TIP3 H239938 10.547 9.513 21.786 0.6450 0.6188 -0.6215 28439TIP3 OH239939 3.367 4.787 21.070 0.1150 -0.1076 0.1033 28439TIP3 H139940 3.394 4.697 21.051 0.2416 -0.4538 1.7319 28439TIP3 H239941 3.450 4.833 21.087 0.1364 0.6100 -1.7067 28440TIP3 OH239942 10.099 4.167 3.296 0.1541 0.0198 0.0963 28440TIP3 H139943 10.165 4.135 3.235 -0.2719 0.3198 -0.5236 28440TIP3 H239944 10.106 4.108 3.372 -2.7649 -3.7922 -2.1981 28441TIP3 OH239945 3.323 10.239 19.141 0.2611 -0.1894 0.5443 28441TIP3 H139946 3.272 10.280 19.211 2.2079 2.1224 0.7916 28441TIP3 H239947 3.288 10.276 19.060 -1.3002 -2.0525 0.3220 28442TIP3 OH239948 8.281 4.796 21.579 -0.4224 -0.5167 -0.7371 28442TIP3 H139949 8.282 4.705 21.549 -2.7901 -0.5595 -0.9092 28442TIP3 H239950 8.189 4.823 21.570 0.3007 2.0756 -1.2365 28443TIP3 OH239951 5.679 10.535 3.015 0.2516 0.0094 0.4628 28443TIP3 H139952 5.586 10.538 2.996 0.1597 0.6876 0.9736 28443TIP3 H239953 5.708 10.450 2.982 -0.6857 -0.5070 0.9374 28444TIP3 OH239954 5.546 6.652 1.344 0.1908 0.4022 -0.3917 28444TIP3 H139955 5.562 6.606 1.427 -0.4952 -0.2760 -0.6372 28444TIP3 H239956 5.477 6.603 1.301 0.6780 0.6321 -1.4753 28445TIP3 OH239957 5.259 7.754 20.730 -0.3399 0.2457 -0.6017 28445TIP3 H139958 5.262 7.668 20.772 1.8174 0.1243 -0.8776 28445TIP3 H239959 5.266 7.817 20.802 -0.8509 0.1611 -0.4784 28446TIP3 OH239960 8.836 6.913 0.389 0.3120 -0.0777 -0.5700 28446TIP3 H139961 8.896 6.844 0.418 0.6785 0.7024 0.6192 28446TIP3 H239962 8.850 6.984 0.451 -1.8199 0.1582 -0.2973 28447TIP3 OH239963 5.959 0.806 3.291 0.0989 -0.1961 0.0452 28447TIP3 H139964 6.050 0.824 3.265 0.4771 1.0029 2.0161 28447TIP3 H239965 5.947 0.855 3.372 -2.2376 -0.5977 -0.0010 28448TIP3 OH239966 0.202 9.323 3.450 0.4492 0.1467 -0.4030 28448TIP3 H139967 0.290 9.297 3.477 0.4768 -0.1382 -0.7553 28448TIP3 H239968 0.161 9.355 3.530 0.9430 0.4756 -0.2774 28449TIP3 OH239969 4.493 0.888 20.280 0.4205 0.3450 -0.3177 28449TIP3 H139970 4.569 0.867 20.226 -1.2231 0.6163 -2.9321 28449TIP3 H239971 4.457 0.803 20.304 0.1952 0.1710 -1.2093 28450TIP3 OH239972 0.022 4.802 0.875 0.1524 -0.1404 -0.3651 28450TIP3 H139973 0.051 4.892 0.886 0.6850 -0.5344 1.9045 28450TIP3 H239974 0.064 4.773 0.793 0.7721 1.3382 -0.5989 28451TIP3 OH239975 11.505 3.629 22.132 0.1795 0.1201 0.0526 28451TIP3 H139976 11.412 3.646 22.142 0.2414 1.2772 -1.0735 28451TIP3 H239977 11.518 3.541 22.167 -1.4508 -0.3393 -0.4384 28452TIP3 OH239978 2.045 6.719 20.175 -0.3794 0.4849 -0.5248 28452TIP3 H139979 2.059 6.676 20.259 -0.4095 -0.8076 -1.1464 28452TIP3 H239980 2.115 6.783 20.168 0.2438 -0.1251 0.0264 28453TIP3 OH239981 8.359 3.113 20.636 -0.2028 -0.0778 -0.0777 28453TIP3 H139982 8.287 3.176 20.646 0.6859 0.8740 0.5480 28453TIP3 H239983 8.435 3.166 20.615 1.0450 -0.6418 2.5098 28454TIP3 OH239984 7.609 9.317 21.305 -0.1461 -0.3948 0.2929 28454TIP3 H139985 7.628 9.243 21.248 -1.6519 -1.6952 1.4007 28454TIP3 H239986 7.629 9.286 21.393 -2.5168 -0.2123 0.9821 28455TIP3 OH239987 4.146 8.145 1.468 0.2896 0.3369 0.4960 28455TIP3 H139988 4.056 8.174 1.452 -0.1178 -0.7503 0.7996 28455TIP3 H239989 4.192 8.226 1.492 -0.4041 1.0435 -0.4365 28456TIP3 OH239990 4.381 6.422 21.532 0.1439 0.1472 0.0649 28456TIP3 H139991 4.380 6.493 21.468 0.9888 0.3372 0.2455 28456TIP3 H239992 4.301 6.433 21.583 -0.6393 -0.1299 -1.0865 28457TIP3 OH239993 10.203 9.709 19.949 0.3057 -0.8171 -0.2016 28457TIP3 H139994 10.200 9.723 20.044 -0.2464 1.5865 -0.4986 28457TIP3 H239995 10.113 9.722 19.920 0.6948 -0.2604 -1.1927 28458TIP3 OH239996 4.522 7.633 22.208 -0.1491 -0.1275 -0.2806 28458TIP3 H139997 4.574 7.711 22.189 1.1873 -0.6344 1.0805 28458TIP3 H239998 4.558 7.566 22.151 0.0110 -0.2356 -0.0517 28459TIP3 OH239999 4.642 6.161 19.099 -0.0206 -0.3522 -0.3535 28459TIP3 H140000 4.621 6.098 19.168 -1.4417 -0.2080 -0.6368 28459TIP3 H240001 4.711 6.118 19.048 1.3028 -0.3238 1.3190 28460TIP3 OH240002 6.665 4.585 19.682 -0.8356 0.3023 -0.1618 28460TIP3 H140003 6.630 4.496 19.679 -1.5081 0.5855 -1.4912 28460TIP3 H240004 6.611 4.634 19.621 2.2428 0.6308 -2.8717 28461TIP3 OH240005 4.519 4.899 1.553 -0.0711 -0.2412 -0.0404 28461TIP3 H140006 4.457 4.826 1.547 -1.3115 0.6197 1.5226 28461TIP3 H240007 4.543 4.904 1.645 -0.1010 1.3594 -0.0795 28462TIP3 OH240008 10.158 4.755 3.870 -0.4109 -0.2422 -0.1817 28462TIP3 H140009 10.251 4.753 3.845 -0.9798 -2.0206 -2.5564 28462TIP3 H240010 10.129 4.843 3.846 0.6604 0.3497 0.6273 28463TIP3 OH240011 6.503 5.620 21.224 -0.2419 -0.2030 0.2423 28463TIP3 H140012 6.578 5.679 21.234 0.0484 -0.5180 -0.0005 28463TIP3 H240013 6.426 5.674 21.237 0.0586 -0.1794 2.0809 28464TIP3 OH240014 9.107 4.288 2.280 0.0734 -0.0601 0.2946 28464TIP3 H140015 9.077 4.248 2.199 0.7442 -1.2300 0.5992 28464TIP3 H240016 9.027 4.306 2.329 -0.2630 -0.7689 0.0195 28465TIP3 OH240017 6.047 8.749 21.344 -0.0874 -0.3712 0.0218 28465TIP3 H140018 6.045 8.761 21.439 1.1112 -1.6062 0.2323 28465TIP3 H240019 6.025 8.835 21.308 -0.5801 0.1035 1.4125 28466TIP3 OH240020 1.637 4.549 1.110 0.2603 -0.0978 0.4243 28466TIP3 H140021 1.708 4.613 1.097 0.9132 -0.2060 2.8774 28466TIP3 H240022 1.563 4.602 1.140 0.2899 -0.3039 0.8690 28467TIP3 OH240023 1.325 3.797 18.568 0.1736 0.0110 -0.1379 28467TIP3 H140024 1.307 3.794 18.474 1.2338 -1.6728 -0.3302 28467TIP3 H240025 1.404 3.851 18.576 0.4162 -0.3161 -0.2902 28468TIP3 OH240026 5.553 2.611 1.332 0.0760 -0.3108 0.3228 28468TIP3 H140027 5.597 2.572 1.256 -1.3080 -0.1444 -0.6027 28468TIP3 H240028 5.460 2.600 1.314 -0.2889 0.0354 1.8581 28469TIP3 OH240029 8.704 9.979 1.467 0.0949 -0.2782 0.0166 28469TIP3 H140030 8.665 9.927 1.538 -1.3774 1.0306 0.2525 28469TIP3 H240031 8.631 10.034 1.436 1.2261 0.6221 -1.1435 28470TIP3 OH240032 8.685 4.421 22.421 -0.4799 0.2564 -0.3444 28470TIP3 H140033 8.735 4.501 22.436 -0.2904 0.3921 -1.6594 28470TIP3 H240034 8.716 4.361 22.490 0.9429 0.5889 -0.6637 28471TIP3 OH240035 9.348 4.941 3.177 0.0942 0.0447 -0.2537 28471TIP3 H140036 9.285 4.931 3.105 0.3192 -0.0381 -0.4411 28471TIP3 H240037 9.428 4.973 3.134 0.2808 -0.1672 -0.0623 28472TIP3 OH240038 11.403 2.463 19.231 -0.6600 -0.3690 0.2329 28472TIP3 H140039 11.409 2.538 19.172 0.4772 -0.6287 -0.0104 28472TIP3 H240040 11.321 2.419 19.206 -0.5820 -0.0484 -0.6369 28473TIP3 OH240041 11.041 5.776 3.319 1.3430 -0.3738 0.1471 28473TIP3 H140042 11.011 5.864 3.298 -0.3458 -0.8526 0.3743 28473TIP3 H240043 11.093 5.786 3.399 -1.0586 0.1342 1.7399 28474TIP3 OH240044 4.357 0.002 3.408 -0.3759 0.3239 0.2046 28474TIP3 H140045 4.277 0.026 3.455 -0.5383 2.5609 -1.0832 28474TIP3 H240046 4.353 0.052 3.327 2.1305 0.1411 -0.1000 28475TIP3 OH240047 9.156 1.732 22.465 -0.4340 -0.1452 -0.3355 28475TIP3 H140048 9.186 1.720 22.555 -2.0415 0.3366 0.2972 28475TIP3 H240049 9.094 1.661 22.450 -1.0228 0.4169 -0.6531 28476TIP3 OH240050 6.279 5.056 1.300 -0.2963 0.0199 -0.1466 28476TIP3 H140051 6.351 5.106 1.338 1.8332 -3.7941 1.4387 28476TIP3 H240052 6.310 5.031 1.213 -0.8706 0.4981 -0.4980 28477TIP3 OH240053 9.055 1.906 0.569 -0.7972 0.2333 -0.2640 28477TIP3 H140054 9.072 1.900 0.475 -0.0443 1.0647 -0.2006 28477TIP3 H240055 8.991 1.838 0.586 0.3147 -1.0683 -1.0889 28478TIP3 OH240056 9.483 7.095 0.806 0.3359 0.0027 -0.0364 28478TIP3 H140057 9.400 7.053 0.781 -0.6472 2.1774 -0.6651 28478TIP3 H240058 9.549 7.051 0.753 -0.5384 -1.1465 -0.2185 28479TIP3 OH240059 1.048 6.991 2.048 0.0757 0.3201 -0.1217 28479TIP3 H140060 1.037 6.913 1.994 -0.2863 -0.5632 1.1682 28479TIP3 H240061 0.997 6.972 2.127 1.2038 1.2186 0.8642 28480TIP3 OH240062 0.022 1.213 4.592 0.2014 -0.1333 -0.1211 28480TIP3 H140063 0.085 1.155 4.634 -0.5829 0.4360 1.9679 28480TIP3 H240064 -0.064 1.177 4.614 -0.2577 0.0197 -1.5463 28481TIP3 OH240065 5.019 4.180 18.827 0.8428 0.9559 0.0607 28481TIP3 H140066 5.101 4.132 18.839 0.5801 0.0749 -1.4034 28481TIP3 H240067 4.971 4.130 18.761 -1.0015 1.3249 1.0637 28482TIP3 OH240068 0.803 2.427 3.023 0.0281 0.0994 -0.3302 28482TIP3 H140069 0.816 2.465 3.110 -2.6140 -1.1840 0.7103 28482TIP3 H240070 0.759 2.496 2.973 -1.8287 -0.4132 0.5453 28483TIP3 OH240071 4.439 2.367 19.090 -0.1053 0.5165 0.3633 28483TIP3 H140072 4.376 2.340 19.023 -0.2773 -1.6582 1.3156 28483TIP3 H240073 4.500 2.294 19.098 2.6801 2.5650 -0.5559 28484TIP3 OH240074 1.552 9.787 21.753 0.0553 0.2664 0.9885 28484TIP3 H140075 1.645 9.797 21.732 -0.2840 0.7354 -0.3830 28484TIP3 H240076 1.547 9.806 21.847 1.2629 0.7898 0.9700 28485TIP3 OH240077 10.941 9.599 0.214 1.2717 -0.1005 0.5861 28485TIP3 H140078 10.990 9.589 0.133 0.1161 0.2338 -0.1755 28485TIP3 H240079 10.919 9.692 0.218 -0.3232 -0.4405 0.2831 28486TIP3 OH240080 4.087 5.439 2.972 0.0092 -0.2626 -0.4525 28486TIP3 H140081 4.157 5.421 3.035 0.3107 0.7935 -0.4652 28486TIP3 H240082 4.009 5.452 3.026 0.0729 -0.2580 -0.3617 28487TIP3 OH240083 0.459 3.480 20.248 0.4614 0.0096 -0.1570 28487TIP3 H140084 0.402 3.545 20.207 0.7285 -0.0711 -0.6546 28487TIP3 H240085 0.449 3.401 20.195 0.6144 -0.1702 0.0792 28488TIP3 OH240086 0.879 4.656 20.209 0.2247 0.4724 -0.2835 28488TIP3 H140087 0.973 4.658 20.193 0.2336 -0.7385 -0.4448 28488TIP3 H240088 0.861 4.567 20.239 -0.8045 0.8197 0.1868 28489TIP3 OH240089 4.215 4.559 22.142 -0.3825 0.5666 -0.2714 28489TIP3 H140090 4.176 4.608 22.214 -1.5664 0.5142 -0.8688 28489TIP3 H240091 4.279 4.501 22.185 -0.0871 1.4960 0.5880 28490TIP3 OH240092 9.137 3.457 19.827 0.2364 -0.1186 0.0858 28490TIP3 H140093 9.159 3.549 19.815 1.6452 -0.5088 -0.4716 28490TIP3 H240094 9.132 3.421 19.738 -0.1332 -0.6271 0.3041 28491TIP3 OH240095 4.717 5.189 1.748 -0.0505 0.2644 -0.2773 28491TIP3 H140096 4.771 5.268 1.742 -0.4477 0.7017 1.3957 28491TIP3 H240097 4.763 5.124 1.695 1.4365 0.9929 0.0795 28492TIP3 OH240098 7.648 8.279 21.304 0.6346 -0.0666 -0.9328 28492TIP3 H140099 7.739 8.270 21.334 0.0640 1.8403 1.7358 28492TIP3 H240100 7.610 8.192 21.318 1.4061 -0.2027 0.5276 28493TIP3 OH240101 0.535 10.447 20.490 -0.4862 0.5639 -0.1089 28493TIP3 H140102 0.442 10.426 20.501 -0.2978 -0.4662 -0.4362 28493TIP3 H240103 0.579 10.400 20.560 -0.1297 0.4473 -0.4071 28494TIP3 OH240104 2.603 10.239 2.866 -0.1246 -0.6382 0.0975 28494TIP3 H140105 2.577 10.147 2.856 0.8905 -0.9976 0.5742 28494TIP3 H240106 2.543 10.288 2.809 -0.7403 -1.5822 -0.0868 28495TIP3 OH240107 4.005 0.166 19.216 0.3740 0.5654 0.1238 28495TIP3 H140108 4.022 0.166 19.121 -0.6573 3.2107 -0.1465 28495TIP3 H240109 4.058 0.093 19.249 1.3007 -0.0291 -2.3816 28496TIP3 OH240110 9.604 1.381 19.080 0.2850 0.1337 0.0755 28496TIP3 H140111 9.658 1.433 19.021 -0.3629 -0.9743 -1.5749 28496TIP3 H240112 9.519 1.373 19.035 -0.9561 0.9526 2.1091 28497TIP3 OH240113 9.885 4.456 4.619 -0.3454 0.0140 -0.6481 28497TIP3 H140114 9.963 4.478 4.568 -0.3891 -0.1999 -0.8079 28497TIP3 H240115 9.920 4.413 4.698 -0.3719 -1.8239 -1.5941 28498TIP3 OH240116 7.155 6.868 3.493 0.2030 -0.1096 0.3608 28498TIP3 H140117 7.067 6.906 3.492 0.4466 0.5106 -1.5231 28498TIP3 H240118 7.148 6.793 3.552 -1.3785 0.3802 0.8500 28499TIP3 OH240119 1.038 1.821 2.733 0.1636 0.3755 0.0593 28499TIP3 H140120 1.114 1.780 2.692 1.2099 0.1712 2.1389 28499TIP3 H240121 0.969 1.813 2.666 1.4985 -0.8721 -1.2521 28500TIP3 OH240122 4.083 9.185 21.723 -0.0044 0.4112 0.2031 28500TIP3 H140123 4.076 9.183 21.628 0.9347 -0.4915 0.1355 28500TIP3 H240124 4.018 9.123 21.754 -1.7434 2.1634 0.2900 28501TIP3 OH240125 6.337 7.996 19.815 -0.5337 -0.3940 0.3571 28501TIP3 H140126 6.421 7.950 19.823 -0.9823 -1.5975 -1.2478 28501TIP3 H240127 6.273 7.937 19.855 -0.5891 0.7407 2.0259 28502TIP3 OH240128 11.290 11.037 1.481 -0.0964 0.2313 0.4064 28502TIP3 H140129 11.284 11.058 1.388 -1.4313 0.6553 0.5688 28502TIP3 H240130 11.212 11.076 1.520 0.0860 -0.5316 1.5978 28503TIP3 OH240131 1.816 0.945 1.049 0.8495 -0.4239 -0.2068 28503TIP3 H140132 1.774 0.872 1.094 0.1691 -0.7245 -1.2856 28503TIP3 H240133 1.744 0.994 1.010 1.3743 0.2317 -0.3834 28504TIP3 OH240134 6.155 4.658 0.304 0.0205 0.3633 0.0921 28504TIP3 H140135 6.129 4.575 0.264 -1.8899 0.4826 0.9702 28504TIP3 H240136 6.219 4.633 0.370 0.6179 -0.2197 -0.6848 28505TIP3 OH240137 1.648 6.301 2.851 -0.3891 0.1972 0.6163 28505TIP3 H140138 1.557 6.301 2.879 -0.5156 -0.2880 0.2169 28505TIP3 H240139 1.643 6.297 2.755 0.0569 -0.4205 0.6176 28506TIP3 OH240140 5.524 2.111 0.800 0.3516 0.0992 0.5207 28506TIP3 H140141 5.528 2.206 0.791 0.4874 -0.0935 -2.5121 28506TIP3 H240142 5.592 2.079 0.741 -0.6990 -1.9115 0.3110 28507TIP3 OH240143 11.415 1.500 1.268 -0.3094 -0.8232 0.1379 28507TIP3 H140144 11.474 1.446 1.216 0.1158 -0.1733 -0.0667 28507TIP3 H240145 11.335 1.448 1.275 0.0883 -1.4705 -0.0593 28508TIP3 OH240146 4.366 5.983 1.121 0.7113 -0.5139 -0.0582 28508TIP3 H140147 4.369 5.995 1.026 -0.3639 -2.6767 -0.4312 28508TIP3 H240148 4.274 5.995 1.144 1.0173 0.3037 0.7804 28509TIP3 OH240149 5.152 6.747 1.119 -0.2844 0.1480 0.0713 28509TIP3 H140150 5.086 6.678 1.126 0.1031 -0.4799 -1.8263 28509TIP3 H240151 5.109 6.826 1.151 -1.1384 -0.7206 1.1347 28510TIP3 OH240152 0.362 8.480 3.225 -0.1858 -0.0342 -0.1042 28510TIP3 H140153 0.285 8.512 3.180 -0.3371 0.8920 0.7724 28510TIP3 H240154 0.432 8.542 3.202 -0.4102 0.8107 1.3659 28511TIP3 OH240155 3.425 2.134 21.195 -0.3135 0.1919 -0.0672 28511TIP3 H140156 3.473 2.159 21.274 0.9661 -1.1512 -0.3788 28511TIP3 H240157 3.366 2.208 21.178 0.4724 1.1649 1.2644 28512TIP3 OH240158 1.943 2.051 21.314 0.3199 0.7740 0.0574 28512TIP3 H140159 1.926 1.978 21.255 -1.0494 0.1606 1.1730 28512TIP3 H240160 2.024 2.026 21.360 -0.2658 -0.1610 0.6015 28513TIP3 OH240161 7.510 6.082 2.417 0.3932 0.0066 -0.1202 28513TIP3 H140162 7.544 6.166 2.448 -0.6796 -0.0303 1.2229 28513TIP3 H240163 7.544 6.074 2.328 0.8641 1.6575 -0.1194 28514TIP3 OH240164 1.299 0.248 2.232 0.1256 0.2452 -0.0051 28514TIP3 H140165 1.394 0.245 2.245 0.0088 0.7169 1.0111 28514TIP3 H240166 1.280 0.340 2.216 -0.2790 0.3084 0.7990 28515TIP3 OH240167 10.943 4.800 2.259 0.1251 -0.4932 -0.6055 28515TIP3 H140168 10.920 4.746 2.183 -1.8992 -1.4691 0.6117 28515TIP3 H240169 10.969 4.737 2.326 0.8186 0.2812 -0.1286 28516TIP3 OH240170 0.869 8.554 1.966 0.1179 0.0128 0.2688 28516TIP3 H140171 0.854 8.624 2.029 0.3526 1.7591 -1.5094 28516TIP3 H240172 0.959 8.525 1.983 -0.2444 -0.4367 1.5234 28517TIP3 OH240173 5.198 3.065 19.336 0.0135 -0.2858 -0.0822 28517TIP3 H140174 5.175 3.158 19.338 -0.5159 -0.4222 0.9526 28517TIP3 H240175 5.151 3.027 19.410 1.4041 -1.0996 0.4354 28518TIP3 OH240176 0.267 7.858 1.961 -0.1943 0.0963 0.4074 28518TIP3 H140177 0.280 7.882 1.869 0.6649 1.2032 0.7974 28518TIP3 H240178 0.349 7.818 1.987 -0.6182 -0.6906 0.5701 28519TIP3 OH240179 9.352 1.631 21.208 0.1209 0.0143 0.1612 28519TIP3 H140180 9.400 1.712 21.187 2.3061 -0.6064 2.2751 28519TIP3 H240181 9.260 1.657 21.206 0.6287 1.9741 -1.3879 28520TIP3 OH240182 8.962 5.184 19.685 0.1669 0.1385 -0.4723 28520TIP3 H140183 8.937 5.165 19.775 -1.4640 0.8127 -0.7515 28520TIP3 H240184 9.053 5.213 19.691 0.2064 -0.2011 0.8978 28521TIP3 OH240185 4.834 10.586 22.346 0.0213 -0.2494 -0.4847 28521TIP3 H140186 4.743 10.562 22.364 0.1544 -1.2957 -1.1430 28521TIP3 H240187 4.881 10.562 22.426 -0.1148 -0.6746 -0.5308 28522TIP3 OH240188 2.821 6.424 21.686 0.1809 -0.0080 0.0284 28522TIP3 H140189 2.735 6.385 21.678 -0.1487 0.4785 0.9796 28522TIP3 H240190 2.871 6.362 21.739 0.1698 0.0629 0.1249 28523TIP3 OH240191 9.984 9.079 20.919 -0.5767 0.2067 -0.0790 28523TIP3 H140192 9.900 9.071 20.966 -0.9122 -1.1305 -0.8523 28523TIP3 H240193 9.972 9.026 20.840 1.3308 -0.8475 0.2861 28524TIP3 OH240194 7.691 9.639 1.722 0.1994 0.0386 0.3728 28524TIP3 H140195 7.714 9.725 1.688 0.1599 0.4092 1.2550 28524TIP3 H240196 7.638 9.598 1.653 1.6718 0.0180 -0.7999 28525TIP3 OH240197 1.924 4.952 3.129 -0.5373 -0.7781 0.2376 28525TIP3 H140198 1.921 4.962 3.033 -1.1048 -1.8771 0.1250 28525TIP3 H240199 1.842 4.991 3.159 -1.0482 -1.7385 0.1289 28526TIP3 OH240200 5.246 0.283 0.848 -0.2575 -0.1979 0.2340 28526TIP3 H140201 5.267 0.340 0.774 0.9181 -0.4037 0.3776 28526TIP3 H240202 5.155 0.257 0.834 -0.7401 1.4741 0.0254 28527TIP3 OH240203 10.125 9.115 3.181 0.4560 -0.0628 -0.9215 28527TIP3 H140204 10.207 9.162 3.164 0.6830 -0.7288 -1.7483 28527TIP3 H240205 10.153 9.034 3.224 0.1131 0.2655 -0.0377 28528TIP3 OH240206 6.373 10.757 20.469 0.2083 -0.3154 0.1902 28528TIP3 H140207 6.434 10.697 20.511 -0.0413 -1.5989 -1.1806 28528TIP3 H240208 6.359 10.827 20.533 0.5568 -1.6902 1.8247 28529TIP3 OH240209 0.132 10.373 2.982 -0.4082 0.1819 -0.4109 28529TIP3 H140210 0.124 10.285 2.945 1.9596 1.2658 -4.0950 28529TIP3 H240211 0.050 10.417 2.960 -0.4523 -0.2962 -1.2514 28530TIP3 OH240212 6.953 2.536 1.323 -0.4636 -0.1299 0.1529 28530TIP3 H140213 6.975 2.485 1.401 1.4250 0.1402 -0.1619 28530TIP3 H240214 6.996 2.620 1.336 1.5963 -0.7540 -2.0167 28531TIP3 OH240215 9.921 7.254 20.634 0.4831 -0.3687 0.3152 28531TIP3 H140216 9.992 7.267 20.571 0.8964 -2.0123 0.3771 28531TIP3 H240217 9.960 7.198 20.702 -0.6864 -0.7306 0.7046 28532TIP3 OH240218 10.535 11.497 21.422 0.0967 -0.0039 0.5843 28532TIP3 H140219 10.611 11.471 21.370 -1.0441 -2.4100 0.0143 28532TIP3 H240220 10.464 11.508 21.359 -0.6169 -0.1060 1.3516 28533TIP3 OH240221 6.022 3.932 19.046 0.4211 -0.0190 -0.1100 28533TIP3 H140222 6.007 3.875 19.121 0.8026 0.6144 0.4573 28533TIP3 H240223 5.936 3.969 19.027 -0.2171 -2.0876 -1.5961 28534TIP3 OH240224 2.552 3.019 19.415 0.1862 -0.3371 -0.0778 28534TIP3 H140225 2.502 2.947 19.454 0.8069 -0.9697 -0.4235 28534TIP3 H240226 2.590 2.981 19.336 0.0315 0.5517 -0.5886 28535TIP3 OH240227 0.081 2.495 22.451 -0.8462 0.3390 0.0930 28535TIP3 H140228 0.131 2.420 22.484 0.5251 0.4555 -1.5515 28535TIP3 H240229 0.133 2.571 22.474 -1.2356 0.6363 0.0089 28536TIP3 OH240230 7.041 5.915 3.029 0.1910 0.1984 0.0815 28536TIP3 H140231 7.012 5.966 3.105 0.8608 -0.1536 0.5888 28536TIP3 H240232 7.065 5.830 3.065 -0.6605 -0.3992 -0.7181 28537TIP3 OH240233 1.207 4.874 0.099 -0.0622 -1.0037 0.6052 28537TIP3 H140234 1.143 4.848 0.164 -1.3408 1.1731 0.3027 28537TIP3 H240235 1.292 4.857 0.140 -0.8023 0.6732 3.0813 28538TIP3 OH240236 2.866 2.239 3.501 0.3382 -0.3690 -0.1797 28538TIP3 H140237 2.911 2.155 3.490 -0.6187 -1.2472 1.9327 28538TIP3 H240238 2.917 2.285 3.568 -0.8392 -0.6097 0.9159 28539TIP3 OH240239 7.737 8.348 1.336 0.8247 -0.1735 0.2732 28539TIP3 H140240 7.667 8.401 1.375 1.3665 -0.5726 1.8438 28539TIP3 H240241 7.797 8.413 1.299 0.8147 0.2783 1.0193 28540TIP3 OH240242 6.715 10.594 20.935 0.1668 -0.1212 0.0198 28540TIP3 H140243 6.769 10.634 21.003 -0.3350 1.0080 -0.2365 28540TIP3 H240244 6.683 10.667 20.883 0.8834 -0.9649 -1.7091 28541TIP3 OH240245 8.674 8.427 3.508 -0.0049 0.0246 -0.4017 28541TIP3 H140246 8.759 8.392 3.535 0.4728 0.4529 -1.3238 28541TIP3 H240247 8.611 8.363 3.541 0.6390 -0.1372 0.5749 28542TIP3 OH240248 1.764 0.148 2.785 0.1435 -0.9406 0.3579 28542TIP3 H140249 1.825 0.219 2.807 -1.1854 0.8044 -1.2155 28542TIP3 H240250 1.805 0.104 2.710 -0.9686 1.0496 -1.5541 28543TIP3 OH240251 0.514 9.504 0.865 -0.5685 -0.1091 -0.7847 28543TIP3 H140252 0.463 9.480 0.788 -1.4803 -2.3848 0.4385 28543TIP3 H240253 0.449 9.516 0.934 0.4042 -0.9985 0.3269 28544TIP3 OH240254 8.821 9.057 0.361 -0.0228 -0.1248 -0.2533 28544TIP3 H140255 8.786 9.136 0.319 -1.3716 -0.6226 -0.1253 28544TIP3 H240256 8.775 9.053 0.445 0.2642 -0.8665 -0.1290 28545TIP3 OH240257 0.266 2.077 2.735 0.6983 -0.5073 0.5873 28545TIP3 H140258 0.285 1.987 2.761 1.1883 -0.2798 1.0306 28545TIP3 H240259 0.172 2.087 2.749 0.6215 -0.9762 0.4381 28546TIP3 OH240260 8.143 8.381 4.651 0.2168 -0.1052 -0.5486 28546TIP3 H140261 8.227 8.417 4.622 -0.0216 1.5232 0.5847 28546TIP3 H240262 8.079 8.418 4.591 0.0219 1.1034 0.3525 28547TIP3 OH240263 1.362 2.821 21.537 -0.6391 -0.0016 -0.3577 28547TIP3 H140264 1.294 2.887 21.548 -0.8259 -0.3052 0.4640 28547TIP3 H240265 1.443 2.871 21.527 -0.7043 0.3747 0.7567 28548TIP3 OH240266 3.396 4.142 22.490 -0.7218 0.2976 0.4116 28548TIP3 H140267 3.341 4.099 22.555 -2.8496 1.4507 -0.4962 28548TIP3 H240268 3.358 4.116 22.406 1.5446 -0.6290 -0.3941 28549TIP3 OH240269 11.168 5.926 20.916 0.3320 0.3596 -0.4366 28549TIP3 H140270 11.132 5.837 20.914 1.4685 -0.1923 1.2899 28549TIP3 H240271 11.214 5.935 20.832 1.7757 -1.4074 0.1150 28550TIP3 OH240272 1.497 8.893 20.059 -0.3047 0.5989 -0.6581 28550TIP3 H140273 1.502 8.807 20.017 -1.5279 0.9071 -1.5090 28550TIP3 H240274 1.546 8.951 20.000 1.6087 0.3011 0.5553 28551TIP3 OH240275 11.271 10.579 3.143 -0.7007 -0.4046 -0.1484 28551TIP3 H140276 11.190 10.595 3.096 -0.5418 -1.3840 -0.7751 28551TIP3 H240277 11.309 10.666 3.156 -1.6275 0.0191 -0.2351 28552TIP3 OH240278 9.862 1.446 21.611 0.2361 0.2143 -0.0553 28552TIP3 H140279 9.931 1.395 21.654 0.9099 1.9270 1.0159 28552TIP3 H240280 9.795 1.457 21.679 -1.4085 -1.8465 -1.2216 28553TIP3 OH240281 9.910 2.392 0.589 0.2583 -0.3653 -0.0624 28553TIP3 H140282 9.983 2.357 0.539 1.0296 1.0765 0.0204 28553TIP3 H240283 9.949 2.455 0.649 -1.1474 1.3125 -0.8099 28554TIP3 OH240284 2.705 5.107 22.213 -0.3515 0.1140 0.4206 28554TIP3 H140285 2.704 5.014 22.234 -0.3978 0.5026 2.2960 28554TIP3 H240286 2.656 5.149 22.284 -0.2990 1.5821 -0.3573 28555TIP3 OH240287 8.660 3.512 21.587 0.5015 -0.2418 0.1007 28555TIP3 H140288 8.682 3.579 21.651 2.1276 0.2722 -0.9481 28555TIP3 H240289 8.571 3.486 21.610 0.3254 1.3129 1.3578 28556TIP3 OH240290 0.042 1.309 1.200 0.0867 0.5547 0.5311 28556TIP3 H140291 0.038 1.219 1.234 1.4205 -0.6105 -2.1077 28556TIP3 H240292 0.108 1.352 1.255 0.1204 -0.3546 1.2272 28557TIP3 OH240293 4.312 8.734 2.686 -0.2182 0.2539 -0.1473 28557TIP3 H140294 4.265 8.746 2.769 -0.2941 1.4893 -0.3611 28557TIP3 H240295 4.320 8.639 2.678 -0.0867 0.1087 1.3392 28558TIP3 OH240296 7.012 6.506 3.434 0.1691 0.2989 -0.3598 28558TIP3 H140297 6.924 6.543 3.425 -0.3249 -0.5847 0.5787 28558TIP3 H240298 7.070 6.574 3.400 -0.6605 2.0681 1.5648 28559TIP3 OH240299 7.538 4.151 0.651 -0.1599 0.9478 0.0274 28559TIP3 H140300 7.453 4.189 0.676 -1.2062 -0.2942 -1.4152 28559TIP3 H240301 7.562 4.196 0.570 0.3320 0.9567 0.1752 28560TIP3 OH240302 6.258 4.758 21.451 -0.4685 0.0752 -0.3182 28560TIP3 H140303 6.306 4.822 21.504 1.0115 -1.1486 -0.1014 28560TIP3 H240304 6.185 4.807 21.413 0.0437 1.6302 0.6430 28561TIP3 OH240305 10.506 6.936 1.350 0.6767 -0.4456 0.1848 28561TIP3 H140306 10.412 6.942 1.365 0.6570 -0.8060 0.2288 28561TIP3 H240307 10.516 6.952 1.256 0.3233 -2.6149 -0.2868 28562TIP3 OH240308 11.372 5.374 2.245 -0.4918 -0.1630 0.3340 28562TIP3 H140309 11.418 5.293 2.264 0.7154 0.4337 0.0710 28562TIP3 H240310 11.310 5.385 2.317 -1.5430 -1.9240 -0.2549 28563TIP3 OH240311 4.569 6.658 20.749 -0.2214 0.5645 0.4441 28563TIP3 H140312 4.545 6.565 20.750 1.6698 -0.0579 -1.6867 28563TIP3 H240313 4.642 6.665 20.811 -0.1391 0.5516 0.3506 28564TIP3 OH240314 4.165 3.389 21.869 0.2489 0.0960 -0.3300 28564TIP3 H140315 4.076 3.418 21.846 -0.8127 -3.2347 -0.9909 28564TIP3 H240316 4.205 3.366 21.785 1.0336 -0.2642 0.1337 28565TIP3 OH240317 9.025 6.140 22.389 0.4458 0.4490 -0.1507 28565TIP3 H140318 8.951 6.181 22.344 -1.3010 -2.8715 -0.6223 28565TIP3 H240319 9.068 6.087 22.321 1.2462 -0.1882 0.8283 28566TIP3 OH240320 8.836 0.860 0.453 0.2983 0.1521 -0.2204 28566TIP3 H140321 8.853 0.953 0.435 -1.7595 0.0744 -3.3194 28566TIP3 H240322 8.919 0.816 0.437 1.1584 1.3391 0.7549 28567TIP3 OH240323 9.930 11.039 21.897 0.3429 -0.6551 0.0792 28567TIP3 H140324 9.866 11.098 21.937 -0.6446 -0.4276 -1.7619 28567TIP3 H240325 10.010 11.054 21.948 -0.5905 0.3384 1.3195 28568TIP3 OH240326 1.389 5.474 1.218 0.0979 -0.1509 0.1047 28568TIP3 H140327 1.351 5.507 1.136 -0.3686 -0.4347 0.2000 28568TIP3 H240328 1.465 5.423 1.190 -0.5087 -0.9024 -0.2260 28569TIP3 OH240329 4.644 7.287 20.719 0.6316 0.0413 -0.3653 28569TIP3 H140330 4.551 7.285 20.694 0.6027 0.4325 -0.2937 28569TIP3 H240331 4.687 7.332 20.646 0.7188 0.1417 -0.2513 28570TIP3 OH240332 6.728 3.391 0.947 -0.4515 -0.3740 -0.7028 28570TIP3 H140333 6.658 3.335 0.913 0.9136 -1.2470 -2.2266 28570TIP3 H240334 6.700 3.480 0.925 -2.6222 -0.3569 1.7056 28571TIP3 OH240335 4.281 0.131 20.095 -0.1197 -0.1871 0.1572 28571TIP3 H140336 4.195 0.110 20.058 -0.0939 0.7526 -0.4933 28571TIP3 H240337 4.314 0.049 20.130 -1.5800 -0.4350 1.0360 28572TIP3 OH240338 0.108 4.336 21.386 -0.1137 -0.2269 0.0191 28572TIP3 H140339 0.015 4.342 21.409 0.3754 -2.0647 3.0908 28572TIP3 H240340 0.152 4.390 21.451 1.0286 0.3830 -1.2248 28573TIP3 OH240341 0.959 6.032 21.935 0.0551 -0.7793 0.1705 28573TIP3 H140342 1.011 6.035 22.015 -0.6220 -1.0916 0.6401 28573TIP3 H240343 0.884 5.977 21.958 -0.1818 -0.8154 -0.6614 28574TIP3 OH240344 8.769 2.730 2.620 0.3240 0.2295 -0.1546 28574TIP3 H140345 8.691 2.786 2.626 -0.5148 -0.9086 -0.1694 28574TIP3 H240346 8.780 2.695 2.708 0.3570 -0.2073 -0.3305 28575TIP3 OH240347 5.397 5.975 21.096 -0.0840 -0.4218 0.3561 28575TIP3 H140348 5.337 5.904 21.073 0.0425 -1.1807 2.1777 28575TIP3 H240349 5.378 6.044 21.033 0.4277 -2.3679 -2.1177 28576TIP3 OH240350 10.730 2.945 2.134 0.8383 -0.8098 0.0368 28576TIP3 H140351 10.802 2.953 2.197 0.0477 0.3240 0.8443 28576TIP3 H240352 10.744 3.018 2.073 -0.1155 -0.0083 0.7472 28577TIP3 OH240353 11.215 5.000 3.574 -0.1944 0.5261 0.1418 28577TIP3 H140354 11.280 5.060 3.537 -0.8917 1.4283 0.3467 28577TIP3 H240355 11.147 5.057 3.611 -0.1877 -0.3710 1.6156 28578TIP3 OH240356 2.051 11.340 21.404 -0.6904 -0.4662 0.3173 28578TIP3 H140357 1.957 11.360 21.399 -0.5402 0.0385 -0.9624 28578TIP3 H240358 2.077 11.371 21.491 -0.7121 4.2021 -1.0501 28579TIP3 OH240359 8.901 5.591 0.906 -0.5767 0.1625 -0.0068 28579TIP3 H140360 8.914 5.598 1.000 -0.8850 0.8553 -0.0030 28579TIP3 H240361 8.822 5.538 0.896 0.1202 -0.9188 0.0793 28580TIP3 OH240362 0.109 6.980 0.535 0.2842 0.1930 0.3473 28580TIP3 H140363 0.138 6.919 0.603 0.8176 0.2030 0.1370 28580TIP3 H240364 0.179 6.976 0.469 0.4262 1.1985 0.4307 28581TIP3 OH240365 2.951 11.133 20.662 0.5361 -0.1320 -0.2479 28581TIP3 H140366 2.955 11.131 20.566 2.2644 0.1373 -0.2078 28581TIP3 H240367 3.043 11.130 20.690 0.0174 -1.8611 1.4584 28582TIP3 OH240368 10.931 7.563 0.472 0.6491 0.4183 -0.4101 28582TIP3 H140369 10.879 7.592 0.547 1.7969 1.7723 -0.1033 28582TIP3 H240370 10.923 7.467 0.474 -2.0856 0.5463 -0.6058 28583TIP3 OH240371 11.384 3.614 2.572 -0.2250 -0.4486 0.2489 28583TIP3 H140372 11.400 3.648 2.660 1.0247 -1.8475 0.6272 28583TIP3 H240373 11.416 3.523 2.576 1.4132 -0.0695 -2.0808 28584TIP3 OH240374 7.142 7.258 2.116 0.0927 1.0714 -0.0106 28584TIP3 H140375 7.200 7.331 2.098 -0.2084 1.2735 -0.1650 28584TIP3 H240376 7.121 7.221 2.031 1.1249 0.1100 0.1343 28585TIP3 OH240377 7.812 0.986 2.426 -0.3009 0.8388 -0.5021 28585TIP3 H140378 7.740 1.004 2.366 -0.1441 1.1851 -0.5850 28585TIP3 H240379 7.770 0.950 2.504 -0.4030 -1.2237 -1.4177 28586TIP3 OH240380 9.493 0.719 1.697 -0.1414 -0.2474 0.3708 28586TIP3 H140381 9.520 0.811 1.702 -0.0764 -0.3092 1.4277 28586TIP3 H240382 9.504 0.687 1.786 -0.2341 -1.2675 0.0207 28587TIP3 OH240383 9.537 3.978 3.793 0.5495 0.1866 0.2883 28587TIP3 H140384 9.532 3.883 3.798 -2.3186 0.3086 1.7099 28587TIP3 H240385 9.552 4.006 3.884 2.7883 1.1029 -0.3037 28588TIP3 OH240386 2.104 11.278 2.700 -0.5123 -0.0607 0.5990 28588TIP3 H140387 2.109 11.247 2.610 1.0721 -1.3811 1.0778 28588TIP3 H240388 2.069 11.367 2.693 -1.1218 -0.4059 -1.2364 28589TIP3 OH240389 7.389 9.169 2.246 0.1980 0.1903 0.2954 28589TIP3 H140390 7.420 9.079 2.248 -0.3087 0.0063 0.0531 28589TIP3 H240391 7.442 9.211 2.178 -1.6412 -0.7320 -1.8636 28590TIP3 OH240392 11.225 3.744 19.526 0.0657 0.6916 0.0617 28590TIP3 H140393 11.266 3.736 19.612 1.2457 1.9857 -0.3372 28590TIP3 H240394 11.151 3.803 19.541 0.7445 1.5678 0.0694 28591TIP3 OH240395 11.574 5.692 2.367 -0.2530 -0.1937 -0.1480 28591TIP3 H140396 11.610 5.668 2.281 0.4549 1.8893 -0.4834 28591TIP3 H240397 11.511 5.622 2.386 1.8035 -2.4107 -0.8872 28592TIP3 OH240398 9.246 11.213 19.284 0.5920 0.3562 -0.4906 28592TIP3 H140399 9.307 11.238 19.214 0.0948 -0.9537 -1.4299 28592TIP3 H240400 9.300 11.212 19.363 1.5391 0.3290 -1.1221 28593TIP3 OH240401 1.186 0.682 1.475 0.2352 -0.5870 0.2036 28593TIP3 H140402 1.143 0.767 1.483 1.4502 -0.0250 1.0252 28593TIP3 H240403 1.183 0.662 1.381 0.8137 0.8341 -0.1298 28594TIP3 OH240404 10.880 2.422 4.111 0.3671 -0.2182 0.3487 28594TIP3 H140405 10.940 2.425 4.185 0.4549 -0.3769 0.2845 28594TIP3 H240406 10.918 2.357 4.052 -0.9211 -1.8337 1.2139 28595TIP3 OH240407 6.006 3.805 19.409 -0.2683 -0.0378 -0.0023 28595TIP3 H140408 5.956 3.756 19.474 -2.2140 0.7919 -0.7832 28595TIP3 H240409 5.955 3.796 19.328 1.0664 0.5493 -0.9485 28596TIP3 OH240410 7.370 8.027 21.132 -0.2728 0.3599 0.1551 28596TIP3 H140411 7.285 7.989 21.110 -1.0461 2.4313 -0.7156 28596TIP3 H240412 7.356 8.073 21.215 0.2271 0.0577 0.4142 28597TIP3 OH240413 1.073 6.852 19.841 -0.3068 -0.6359 -0.4692 28597TIP3 H140414 1.073 6.785 19.773 0.7718 -1.1031 -0.0314 28597TIP3 H240415 1.160 6.847 19.880 0.5393 2.2828 -1.6479 28598TIP3 OH240416 6.935 3.608 0.550 -0.1401 0.3003 0.5527 28598TIP3 H140417 6.917 3.670 0.620 0.4182 0.4484 0.5690 28598TIP3 H240418 7.019 3.637 0.513 0.9142 -1.2956 1.5386 28599TIP3 OH240419 10.389 0.342 2.400 0.3564 0.2138 -0.7654 28599TIP3 H140420 10.444 0.337 2.321 0.4621 -3.2239 -0.6181 28599TIP3 H240421 10.318 0.281 2.383 -0.6525 0.8158 1.0972 28600TIP3 OH240422 -0.017 4.835 19.705 -0.2300 0.1135 0.0047 28600TIP3 H140423 -0.025 4.910 19.647 -1.2665 -0.0692 -0.1191 28600TIP3 H240424 0.044 4.776 19.660 2.8205 1.9920 1.3789 28601TIP3 OH240425 0.180 1.348 21.480 0.7269 0.3568 -0.3844 28601TIP3 H140426 0.171 1.304 21.564 0.0902 -1.5485 -1.3994 28601TIP3 H240427 0.256 1.405 21.491 0.5628 0.2844 1.5157 28602TIP3 OH240428 6.855 7.750 21.607 -0.0162 0.7471 -0.5382 28602TIP3 H140429 6.779 7.803 21.631 -1.3412 -0.8471 -1.0827 28602TIP3 H240430 6.875 7.700 21.686 -0.5245 0.0185 -0.8653 28603TIP3 OH240431 3.202 7.108 1.661 0.4751 -0.0667 -0.0757 28603TIP3 H140432 3.186 7.063 1.744 0.9607 1.7085 1.0507 28603TIP3 H240433 3.151 7.189 1.668 -0.7350 -0.5621 -2.2054 28604TIP3 OH240434 8.029 4.564 1.444 0.1025 -0.0212 0.0139 28604TIP3 H140435 8.076 4.588 1.524 -0.4941 -1.3475 0.8086 28604TIP3 H240436 8.055 4.473 1.428 0.6021 0.3688 -1.6162 28605TIP3 OH240437 1.749 5.845 2.703 0.1438 0.0586 -0.6994 28605TIP3 H140438 1.825 5.888 2.744 -0.9451 2.8511 -1.3995 28605TIP3 H240439 1.676 5.864 2.763 -0.8254 1.4015 -2.2220 28606TIP3 OH240440 7.884 5.147 1.720 -0.0355 -0.0933 -0.0211 28606TIP3 H140441 7.914 5.230 1.757 0.3801 0.5427 -1.6851 28606TIP3 H240442 7.854 5.169 1.632 -2.1777 -1.3252 0.3278 28607TIP3 OH240443 10.542 4.970 3.740 -0.1673 -0.9399 -0.7115 28607TIP3 H140444 10.556 5.037 3.808 -1.0463 1.4837 -2.7432 28607TIP3 H240445 10.585 4.892 3.774 0.0988 0.3512 2.2629 28608TIP3 OH240446 6.583 1.909 2.360 -0.1815 0.3880 0.0447 28608TIP3 H140447 6.556 1.840 2.299 0.2968 -0.5450 0.8531 28608TIP3 H240448 6.580 1.867 2.446 3.6253 0.2064 0.2498 28609TIP3 OH240449 5.753 0.305 22.024 0.3487 0.4742 0.0645 28609TIP3 H140450 5.741 0.336 22.114 2.1024 0.8386 0.2156 28609TIP3 H240451 5.809 0.227 22.034 -1.3016 -0.8439 -0.5625 28610TIP3 OH240452 6.584 8.729 1.756 0.3406 0.1702 0.2623 28610TIP3 H140453 6.577 8.823 1.739 1.9848 0.5900 1.6109 28610TIP3 H240454 6.589 8.689 1.669 -0.8556 1.2520 -0.3462 28611TIP3 OH240455 5.560 7.053 1.692 0.4445 0.0398 0.1663 28611TIP3 H140456 5.568 7.079 1.784 -0.0572 -0.6986 0.4253 28611TIP3 H240457 5.620 6.979 1.682 2.1181 1.4460 -0.6509 28612TIP3 OH240458 10.572 5.878 1.580 -0.0970 -0.3445 -0.0398 28612TIP3 H140459 10.565 5.794 1.626 0.2679 -0.3314 0.0487 28612TIP3 H240460 10.602 5.855 1.492 1.2022 -0.2343 0.3450 28613TIP3 OH240461 1.976 8.973 21.861 0.0566 -0.4703 0.0460 28613TIP3 H140462 1.936 9.009 21.782 -1.1168 -1.5078 0.1227 28613TIP3 H240463 1.913 8.992 21.930 0.7471 -0.1827 0.6022 28614TIP3 OH240464 7.903 8.564 20.472 -0.1819 0.1914 0.2445 28614TIP3 H140465 7.905 8.591 20.563 0.2879 -0.1917 0.3495 28614TIP3 H240466 7.896 8.645 20.422 1.2617 0.5252 0.5492 28615TIP3 OH240467 0.832 6.620 2.556 0.8404 0.1202 0.1677 28615TIP3 H140468 0.882 6.631 2.475 1.1829 1.4081 0.5290 28615TIP3 H240469 0.823 6.526 2.566 1.2896 -0.0762 -1.0693 28616TIP3 OH240470 10.302 5.762 0.047 -0.4564 0.3267 0.0515 28616TIP3 H140471 10.313 5.712 0.127 -0.6095 2.0774 1.2276 28616TIP3 H240472 10.216 5.736 0.014 -0.6052 -0.0534 0.7192 28617TIP3 OH240473 10.463 7.418 2.881 0.1682 -0.3885 0.1671 28617TIP3 H140474 10.534 7.384 2.826 -0.0931 0.3545 -0.6390 28617TIP3 H240475 10.467 7.513 2.870 0.3534 -0.1802 1.7332 28618TIP3 OH240476 10.333 5.461 2.177 -0.2598 0.5530 0.6623 28618TIP3 H140477 10.400 5.450 2.245 -0.3077 1.1341 0.8090 28618TIP3 H240478 10.380 5.500 2.103 -0.3501 0.5741 0.6158 28619TIP3 OH240479 2.326 8.240 2.255 0.3425 -0.5350 -0.0106 28619TIP3 H140480 2.252 8.185 2.281 -0.6808 0.5437 -0.5395 28619TIP3 H240481 2.297 8.330 2.273 2.5351 -0.1885 2.2474 28620TIP3 OH240482 5.875 2.509 21.121 -0.3687 -0.3206 -0.0361 28620TIP3 H140483 5.961 2.467 21.132 -1.1343 -2.1102 -0.4748 28620TIP3 H240484 5.894 2.588 21.071 0.8912 -1.3875 -1.3490 28621TIP3 OH240485 7.581 2.162 1.539 0.0082 -0.2451 0.0350 28621TIP3 H140486 7.529 2.140 1.616 -0.0545 -0.1011 0.0338 28621TIP3 H240487 7.599 2.256 1.548 -0.5707 -0.0864 -0.4722 28622TIP3 OH240488 9.127 8.835 1.133 0.0819 -0.1524 0.5186 28622TIP3 H140489 9.219 8.836 1.109 -0.2174 -1.2001 -0.7736 28622TIP3 H240490 9.127 8.844 1.228 1.5774 -1.3228 0.6742 28623TIP3 OH240491 4.627 3.302 3.212 0.2829 0.4825 0.1916 28623TIP3 H140492 4.534 3.303 3.192 -0.1661 1.2551 2.0763 28623TIP3 H240493 4.660 3.220 3.173 -1.0358 0.4992 -1.0027 28624TIP3 OH240494 7.534 11.017 2.386 0.1493 0.3492 -0.1827 28624TIP3 H140495 7.592 11.039 2.314 -0.8274 0.6215 -0.9163 28624TIP3 H240496 7.572 11.060 2.463 -0.0721 2.0758 -0.9906 28625TIP3 OH240497 5.166 8.556 1.255 -0.0504 0.0911 -0.2139 28625TIP3 H140498 5.100 8.621 1.232 1.0056 0.6608 -1.8294 28625TIP3 H240499 5.250 8.599 1.237 0.7162 -1.1951 0.1328 28626TIP3 OH240500 2.677 9.247 0.982 0.0072 0.4784 0.0078 28626TIP3 H140501 2.672 9.304 0.906 -0.4785 1.3962 0.7038 28626TIP3 H240502 2.703 9.305 1.054 0.2633 -0.3299 0.5852 28627TIP3 OH240503 10.194 4.463 20.725 -0.5920 0.1079 0.1355 28627TIP3 H140504 10.254 4.499 20.789 -0.4129 0.1866 -0.0752 28627TIP3 H240505 10.195 4.526 20.653 -0.9462 0.1254 0.1441 28628TIP3 OH240506 6.197 3.571 0.799 0.2010 0.3153 0.1386 28628TIP3 H140507 6.103 3.586 0.798 0.4839 2.3866 0.0930 28628TIP3 H240508 6.235 3.657 0.821 2.0634 -0.5251 0.4185 28629TIP3 OH240509 10.480 11.458 1.673 -0.2851 -0.1290 -0.1893 28629TIP3 H140510 10.486 11.498 1.760 1.4426 -2.6950 0.9912 28629TIP3 H240511 10.558 11.488 1.628 -0.9971 0.9052 -0.7848 28630TIP3 OH240512 11.428 5.259 20.692 -0.2074 -0.0366 0.0294 28630TIP3 H140513 11.359 5.225 20.634 0.4723 -1.6526 0.1186 28630TIP3 H240514 11.436 5.351 20.667 0.9566 -0.9107 -3.4437 28631TIP3 OH240515 11.403 1.820 3.662 -0.1625 -0.1818 0.5045 28631TIP3 H140516 11.391 1.910 3.692 1.2512 -0.0016 0.6265 28631TIP3 H240517 11.342 1.768 3.715 -1.2191 0.7378 0.2064 28632TIP3 OH240518 2.004 6.291 1.210 -0.1985 0.0375 -0.3831 28632TIP3 H140519 1.928 6.276 1.266 -0.8578 -2.3583 -1.7497 28632TIP3 H240520 1.985 6.372 1.164 -1.0429 0.4353 0.6441 28633TIP3 OH240521 4.016 5.481 19.344 -0.1589 -0.4008 -0.0070 28633TIP3 H140522 3.921 5.477 19.354 -0.3087 0.8564 -0.6437 28633TIP3 H240523 4.030 5.544 19.273 1.1260 -1.2871 -0.5851 28634TIP3 OH240524 1.211 5.233 18.570 -1.4546 -0.5274 0.7925 28634TIP3 H140525 1.168 5.223 18.484 -0.1054 -0.8556 0.1369 28634TIP3 H240526 1.236 5.144 18.595 -0.2261 -0.2350 0.6627 28635TIP3 OH240527 6.105 5.043 2.855 -0.3423 -0.0278 -0.4155 28635TIP3 H140528 6.047 4.974 2.886 -0.0620 -0.5865 -1.0995 28635TIP3 H240529 6.138 5.011 2.772 0.7139 0.4131 -0.1837 28636TIP3 OH240530 2.042 6.062 1.373 0.9953 0.1584 -0.0307 28636TIP3 H140531 2.065 6.008 1.297 -1.1098 -0.0365 -0.6132 28636TIP3 H240532 2.062 6.152 1.346 2.1467 -0.0770 -0.0181 28637TIP3 OH240533 5.949 10.066 1.049 -0.0697 0.1518 -0.3272 28637TIP3 H140534 6.030 10.063 1.100 -0.2257 -0.9728 -0.1178 28637TIP3 H240535 5.900 10.139 1.086 -0.4950 -1.0823 1.6561 28638TIP3 OH240536 11.047 5.053 2.519 0.4780 0.5399 1.1364 28638TIP3 H140537 11.084 5.139 2.539 -0.3623 1.1171 0.3298 28638TIP3 H240538 11.096 4.992 2.574 0.0355 1.7091 2.9375 28639TIP3 OH240539 7.403 0.577 21.093 0.2459 0.4805 0.6637 28639TIP3 H140540 7.382 0.542 21.180 -1.0795 -0.4117 0.0064 28639TIP3 H240541 7.318 0.589 21.051 0.8866 0.5793 -0.6485 28640TIP3 OH240542 9.725 6.141 21.470 0.3368 0.0330 0.3808 28640TIP3 H140543 9.784 6.209 21.501 1.4006 0.0115 -1.4498 28640TIP3 H240544 9.652 6.188 21.429 0.9304 0.1030 -0.6294 28641TIP3 OH240545 1.197 6.939 21.335 -0.4393 -0.1671 0.4070 28641TIP3 H140546 1.235 6.882 21.268 1.6230 0.2735 1.1419 28641TIP3 H240547 1.107 6.952 21.306 -0.3383 -2.0261 -0.9211 28642TIP3 OH240548 9.157 9.853 2.764 -0.1618 -0.1574 -0.3116 28642TIP3 H140549 9.149 9.871 2.857 -0.2782 1.7195 -0.6507 28642TIP3 H240550 9.134 9.761 2.755 0.8858 -0.6562 1.6306 28643TIP3 OH240551 5.082 7.022 3.727 -0.2459 -0.2315 0.2512 28643TIP3 H140552 5.148 7.042 3.793 -3.4409 3.6372 2.7646 28643TIP3 H240553 5.092 7.093 3.662 0.0366 -1.4760 -1.1134 28644TIP3 OH240554 11.538 9.243 18.401 0.1272 0.1954 -0.2634 28644TIP3 H140555 11.445 9.263 18.393 -0.3480 -0.5859 2.3154 28644TIP3 H240556 11.583 9.322 18.370 -1.3555 0.6566 -1.3724 28645TIP3 OH240557 0.823 10.770 20.920 -0.2188 0.1028 -0.3783 28645TIP3 H140558 0.906 10.816 20.913 -0.3710 0.4688 0.1905 28645TIP3 H240559 0.778 10.811 20.994 -0.5889 -0.5910 -0.2041 28646TIP3 OH240560 10.204 7.833 3.748 0.2380 -0.2410 -0.2417 28646TIP3 H140561 10.188 7.893 3.674 -0.2603 -1.1679 -0.9034 28646TIP3 H240562 10.287 7.864 3.786 -0.3849 1.3303 -0.0872 28647TIP3 OH240563 3.650 3.687 2.524 0.6496 -0.4699 -0.1117 28647TIP3 H140564 3.666 3.747 2.451 1.5636 -0.3236 0.1871 28647TIP3 H240565 3.617 3.608 2.483 0.4557 -0.1308 -0.6162 28648TIP3 OH240566 4.990 5.560 22.419 0.7524 0.0792 -0.2369 28648TIP3 H140567 4.943 5.487 22.379 0.2033 0.7432 -0.8297 28648TIP3 H240568 4.981 5.631 22.356 1.7802 0.4900 0.0681 28649TIP3 OH240569 9.422 7.633 21.793 0.2333 -0.0514 -0.4051 28649TIP3 H140570 9.373 7.553 21.815 0.0951 0.1085 -0.1337 28649TIP3 H240571 9.464 7.658 21.875 0.9446 -0.3055 -0.6845 28650TIP3 OH240572 7.038 3.073 1.630 0.0777 -0.4077 -0.2365 28650TIP3 H140573 6.996 3.116 1.704 -0.9334 0.9060 -1.5231 28650TIP3 H240574 7.130 3.098 1.637 -0.2300 0.7044 -0.1022 28651TIP3 OH240575 10.241 6.444 0.529 0.1823 -0.2221 -0.5104 28651TIP3 H140576 10.281 6.506 0.590 -4.3662 0.3095 2.4363 28651TIP3 H240577 10.220 6.496 0.451 -0.0161 0.9429 0.2982 28652TIP3 OH240578 2.076 3.279 1.369 -0.3948 -0.3559 -0.0206 28652TIP3 H140579 1.982 3.268 1.385 -0.2516 -1.7904 -0.0241 28652TIP3 H240580 2.114 3.293 1.455 -0.8540 2.7754 -0.2104 28653TIP3 OH240581 6.253 2.069 19.740 -0.3306 0.6533 0.0264 28653TIP3 H140582 6.338 2.040 19.705 -0.4647 0.3527 -0.0558 28653TIP3 H240583 6.197 2.076 19.663 0.1721 2.8847 -0.2040 28654TIP3 OH240584 10.396 6.653 0.919 0.2584 0.6036 -0.0117 28654TIP3 H140585 10.368 6.691 1.003 0.5189 2.8247 -0.8735 28654TIP3 H240586 10.482 6.691 0.903 0.0117 0.5745 -1.5148 28655TIP3 OH240587 9.249 4.642 18.688 -0.5078 0.6341 0.1699 28655TIP3 H140588 9.194 4.719 18.702 -0.8529 0.9289 -2.2947 28655TIP3 H240589 9.329 4.659 18.737 -1.0608 1.9840 0.6432 28656TIP3 OH240590 5.612 3.878 22.403 0.1255 0.0352 -0.4267 28656TIP3 H140591 5.613 3.783 22.408 2.4477 -0.0070 -0.7473 28656TIP3 H240592 5.678 3.899 22.337 -1.0570 1.8527 -1.1072 28657TIP3 OH240593 3.770 11.542 0.257 -0.0659 -0.4755 0.6036 28657TIP3 H140594 3.863 11.559 0.246 0.0441 -0.0040 2.1101 28657TIP3 H240595 3.764 11.487 0.335 -1.2032 1.9908 2.3868 28658TIP3 OH240596 4.955 5.973 3.528 0.2116 -0.0062 0.6024 28658TIP3 H140597 5.049 5.961 3.540 0.4008 0.5238 -0.3048 28658TIP3 H240598 4.929 6.029 3.602 1.1853 2.3565 -0.7035 28659TIP3 OH240599 4.716 1.866 1.047 0.0292 0.4150 0.4114 28659TIP3 H140600 4.698 1.944 0.995 0.6815 -0.2752 -0.9383 28659TIP3 H240601 4.630 1.827 1.064 -0.3802 1.8890 1.9205 28660TIP3 OH240602 5.204 3.971 20.082 0.4718 -0.0152 0.3394 28660TIP3 H140603 5.168 4.022 20.010 0.1348 1.7389 1.6921 28660TIP3 H240604 5.128 3.934 20.126 0.5834 0.1270 0.6541 28661TIP3 OH240605 2.890 3.583 2.258 0.3055 -0.8679 0.0014 28661TIP3 H140606 2.876 3.527 2.182 0.8164 0.2818 -0.9757 28661TIP3 H240607 2.846 3.537 2.330 0.8682 -2.5922 -0.6997 28662TIP3 OH240608 2.168 10.290 2.747 -0.3894 0.1991 -0.4655 28662TIP3 H140609 2.144 10.378 2.778 -0.1890 0.2109 -0.3408 28662TIP3 H240610 2.108 10.232 2.793 1.1844 0.0229 1.5424 28663TIP3 OH240611 7.532 6.258 19.940 -0.0096 0.0427 0.0397 28663TIP3 H140612 7.512 6.326 19.876 1.3245 0.4415 0.0305 28663TIP3 H240613 7.588 6.301 20.004 0.1076 -0.8163 0.5200 28664TIP3 OH240614 1.323 3.344 0.237 -0.2902 0.2899 -0.3064 28664TIP3 H140615 1.372 3.339 0.155 -1.3494 -0.3033 -0.9209 28664TIP3 H240616 1.387 3.375 0.302 1.3813 -2.1209 -0.6872 28665TIP3 OH240617 11.173 1.462 2.386 -0.0617 0.0747 -0.0865 28665TIP3 H140618 11.094 1.411 2.403 1.0043 -2.2119 -1.5090 28665TIP3 H240619 11.212 1.422 2.309 2.3586 1.2994 0.3825 28666TIP3 OH240620 1.540 7.191 19.993 -0.0644 -0.0335 0.0916 28666TIP3 H140621 1.505 7.208 19.906 2.1195 -0.1447 -0.8955 28666TIP3 H240622 1.597 7.115 19.981 1.0852 0.5738 1.3607 28667TIP3 OH240623 5.839 10.392 21.171 0.0904 0.2049 0.2502 28667TIP3 H140624 5.923 10.437 21.186 0.1043 -0.5281 2.8611 28667TIP3 H240625 5.785 10.417 21.246 -1.4547 -0.6461 -0.5422 28668TIP3 OH240626 4.388 5.046 22.014 -0.3863 0.4428 -0.1331 28668TIP3 H140627 4.393 5.097 21.934 2.1913 2.1776 0.9928 28668TIP3 H240628 4.438 4.967 21.996 0.7180 1.1129 -0.1108 28669TIP3 OH240629 2.355 9.244 21.139 -0.3849 -0.5552 -0.3743 28669TIP3 H140630 2.306 9.283 21.211 0.0767 -0.8997 0.1390 28669TIP3 H240631 2.291 9.190 21.093 -0.8677 0.2922 -0.7027 28670TIP3 OH240632 4.136 4.198 2.993 -0.4370 -0.8035 -0.1770 28670TIP3 H140633 4.120 4.121 3.048 0.0824 -2.2105 -1.9006 28670TIP3 H240634 4.218 4.178 2.948 -0.3241 0.7544 -0.7165 28671TIP3 OH240635 1.820 5.348 2.976 -0.1700 -0.2160 -0.5832 28671TIP3 H140636 1.725 5.359 2.980 -0.2421 0.2821 -2.3954 28671TIP3 H240637 1.849 5.343 3.067 -1.7793 0.9621 0.0216 28672TIP3 OH240638 9.012 5.023 19.408 0.1604 0.2628 0.0140 28672TIP3 H140639 8.968 5.063 19.333 -1.7535 0.4643 1.1708 28672TIP3 H240640 9.040 5.097 19.461 0.3681 0.1071 0.1233 28673TIP3 OH240641 8.784 7.001 19.129 0.0633 -0.2644 -0.2919 28673TIP3 H140642 8.785 6.972 19.038 1.2416 1.0532 -0.7256 28673TIP3 H240643 8.864 6.965 19.168 0.3703 0.4752 -0.2196 28674TIP3 OH240644 7.374 1.077 1.219 0.1542 0.1505 -0.2866 28674TIP3 H140645 7.378 0.982 1.207 -0.3212 -0.1220 1.4539 28674TIP3 H240646 7.281 1.097 1.212 0.2656 0.5261 -0.7590 28675TIP3 OH240647 1.639 10.089 1.083 -0.3985 -0.7600 -0.0358 28675TIP3 H140648 1.726 10.118 1.057 -0.9667 -0.8968 -2.3900 28675TIP3 H240649 1.579 10.148 1.036 -1.5946 -0.6737 1.5111 28676TIP3 OH240650 0.472 5.358 3.736 0.0823 0.3659 -0.3288 28676TIP3 H140651 0.419 5.390 3.808 0.5824 0.9573 -0.2141 28676TIP3 H240652 0.526 5.433 3.711 1.6240 -0.5016 0.2531 28677TIP3 OH240653 10.893 4.606 1.058 -0.1673 0.5473 0.0716 28677TIP3 H140654 10.861 4.544 1.124 0.1562 1.1028 0.7686 28677TIP3 H240655 10.815 4.651 1.027 -0.2069 1.0589 0.8938 28678TIP3 OH240656 5.148 4.204 0.763 -0.2149 -0.4707 -0.1869 28678TIP3 H140657 5.195 4.214 0.680 -1.4763 -0.0861 -0.8772 28678TIP3 H240658 5.154 4.290 0.804 1.6168 -1.0289 0.8161 28679TIP3 OH240659 5.098 6.362 22.165 0.2184 -0.4901 -0.2271 28679TIP3 H140660 5.153 6.415 22.109 1.6748 -1.5434 0.1527 28679TIP3 H240661 5.139 6.275 22.165 -1.4527 -1.3257 0.0511 28680TIP3 OH240662 11.264 4.192 0.331 -0.0874 0.2571 -0.0815 28680TIP3 H140663 11.255 4.259 0.399 -1.0743 2.3491 -2.1260 28680TIP3 H240664 11.358 4.186 0.316 0.0037 1.5125 -0.1182 28681TIP3 OH240665 0.695 4.983 21.499 0.4909 -0.1531 0.0021 28681TIP3 H140666 0.753 5.053 21.469 -0.8178 0.5669 -0.9381 28681TIP3 H240667 0.696 4.990 21.594 4.5652 -2.3406 0.3824 28682TIP3 OH240668 7.888 10.655 21.946 0.5743 0.1471 0.0084 28682TIP3 H140669 7.885 10.671 22.040 2.2865 1.7654 -0.1517 28682TIP3 H240670 7.861 10.564 21.936 -1.5542 0.5048 1.8486 28683TIP3 OH240671 0.109 3.367 21.363 -0.0529 -0.6714 0.6701 28683TIP3 H140672 0.166 3.377 21.439 1.4408 0.7108 -0.5394 28683TIP3 H240673 0.025 3.405 21.391 0.5492 0.0551 1.5657 28684TIP3 OH240674 3.555 9.721 3.423 -0.2971 -0.1515 -0.1004 28684TIP3 H140675 3.546 9.755 3.512 3.1568 -0.6839 0.6032 28684TIP3 H240676 3.592 9.794 3.373 0.6408 -0.7423 -0.3019 28685TIP3 OH240677 5.269 7.362 19.677 -0.2009 -0.8353 0.8193 28685TIP3 H140678 5.327 7.319 19.614 -2.1724 -0.9351 -1.0856 28685TIP3 H240679 5.263 7.301 19.750 -0.4491 -2.3787 -0.4323 28686TIP3 OH240680 10.236 8.261 21.435 -0.0724 0.1728 0.3493 28686TIP3 H140681 10.282 8.278 21.352 -0.5654 -0.2572 -0.0152 28686TIP3 H240682 10.182 8.339 21.448 -0.1754 0.1352 0.1475 28687TIP3 OH240683 0.274 9.866 20.937 -0.2677 0.6915 -0.3740 28687TIP3 H140684 0.362 9.856 20.972 -0.9372 -1.5000 0.8552 28687TIP3 H240685 0.263 9.791 20.879 -0.6219 2.0993 -2.2361 28688TIP3 OH240686 3.382 7.495 22.307 -0.0998 0.1222 0.2000 28688TIP3 H140687 3.289 7.495 22.329 0.4062 -1.4890 2.7328 28688TIP3 H240688 3.389 7.433 22.234 -0.9697 0.1836 0.0468 28689TIP3 OH240689 10.755 0.601 20.719 -0.3164 -0.0158 0.1804 28689TIP3 H140690 10.790 0.687 20.693 -2.3442 1.2818 1.4737 28689TIP3 H240691 10.833 0.548 20.737 1.0368 2.2137 1.3112 28690TIP3 OH240692 4.316 0.557 0.970 0.1334 -0.3132 -0.1009 28690TIP3 H140693 4.241 0.500 0.951 0.0821 -0.6304 0.9445 28690TIP3 H240694 4.277 0.640 0.997 0.1855 -0.1445 -0.5360 28691TIP3 OH240695 6.365 7.616 3.755 -0.3305 0.3297 -0.2650 28691TIP3 H140696 6.447 7.607 3.804 1.2099 -2.3601 -3.0300 28691TIP3 H240697 6.392 7.620 3.664 -3.2682 0.8014 -1.2059 28692TIP3 OH240698 2.092 1.846 2.474 0.3960 0.1012 0.1687 28692TIP3 H140699 2.072 1.793 2.552 1.2947 0.1508 0.4408 28692TIP3 H240700 2.059 1.793 2.401 1.5494 -0.9972 0.4121 28693TIP3 OH240701 2.421 5.449 21.599 -0.8559 -0.0703 0.0514 28693TIP3 H140702 2.338 5.407 21.620 -0.9919 -0.6423 -1.5470 28693TIP3 H240703 2.487 5.381 21.611 -0.9400 -0.4211 -1.3212 28694TIP3 OH240704 1.307 3.793 3.834 -0.5688 -0.3822 0.7090 28694TIP3 H140705 1.372 3.863 3.828 -1.7763 0.6595 -0.7884 28694TIP3 H240706 1.225 3.837 3.853 -1.5262 -1.2687 -1.1438 28695TIP3 OH240707 9.651 11.512 19.567 1.0107 -0.2732 0.2187 28695TIP3 H140708 9.734 11.477 19.600 0.5285 -0.5113 1.2009 28695TIP3 H240709 9.621 11.572 19.636 1.1790 1.1182 -0.8544 28696TIP3 OH240710 1.427 8.588 0.789 -0.2682 -0.5682 0.2318 28696TIP3 H140711 1.347 8.540 0.767 -0.6002 -0.1957 0.6088 28696TIP3 H240712 1.431 8.586 0.884 -0.3891 0.2995 0.2693 28697TIP3 OH240713 1.666 4.918 2.384 -0.1555 0.2979 -0.0082 28697TIP3 H140714 1.663 4.843 2.443 -0.4770 -1.4864 -2.2005 28697TIP3 H240715 1.701 4.989 2.439 -0.8970 -1.0933 2.4413 28698TIP3 OH240716 0.502 7.236 0.707 -0.0803 0.0583 0.3195 28698TIP3 H140717 0.595 7.214 0.701 0.2063 1.0707 0.8684 28698TIP3 H240718 0.460 7.175 0.647 0.9320 -0.4388 0.0825 28699TIP3 OH240719 1.750 1.001 21.662 -0.1321 0.0622 -0.1266 28699TIP3 H140720 1.798 1.025 21.741 -1.9897 1.3534 0.6945 28699TIP3 H240721 1.712 0.915 21.681 0.7281 -0.3532 -0.2619 28700TIP3 OH240722 4.531 2.849 20.193 -0.7187 -0.3516 -0.1942 28700TIP3 H140723 4.503 2.936 20.222 0.1193 -0.2770 0.4057 28700TIP3 H240724 4.451 2.808 20.160 -1.5785 -0.2104 1.6387 28701TIP3 OH240725 3.377 2.058 19.282 -0.3036 -0.3758 0.0970 28701TIP3 H140726 3.338 1.973 19.260 -1.3175 0.3802 -1.2143 28701TIP3 H240727 3.335 2.119 19.222 0.4470 1.0551 0.9778 28702TIP3 OH240728 1.826 9.745 21.710 -0.1885 -0.4478 0.2340 28702TIP3 H140729 1.873 9.794 21.777 0.1049 -0.3304 -0.0568 28702TIP3 H240730 1.852 9.654 21.723 0.4956 -0.3231 -0.2292 28703TIP3 OH240731 5.827 7.865 21.801 -0.1129 0.1017 -0.0378 28703TIP3 H140732 5.733 7.870 21.784 -0.2553 -0.0415 0.6944 28703TIP3 H240733 5.858 7.955 21.790 -0.3886 0.2065 0.0477 28704TIP3 OH240734 2.516 5.713 21.283 -0.2814 0.5287 0.6426 28704TIP3 H140735 2.439 5.770 21.271 -0.4291 0.0902 -0.6564 28704TIP3 H240736 2.484 5.626 21.260 0.5944 0.3373 0.1456 28705TIP3 OH240737 2.361 5.722 2.469 -1.1239 -0.7651 0.1815 28705TIP3 H140738 2.378 5.759 2.555 -2.4682 -1.2144 0.6632 28705TIP3 H240739 2.407 5.638 2.469 -2.6727 -1.6564 1.2096 28706TIP3 OH240740 9.300 10.144 20.991 -0.4618 -0.5054 -0.0993 28706TIP3 H140741 9.331 10.162 21.080 2.2532 -0.2695 -1.0295 28706TIP3 H240742 9.258 10.226 20.963 1.3327 0.4625 -0.0718 28707TIP3 OH240743 9.882 4.604 0.214 0.0123 -0.2853 -0.1930 28707TIP3 H140744 9.961 4.567 0.254 1.3167 2.1744 -0.3457 28707TIP3 H240745 9.846 4.532 0.162 1.5008 -1.8104 0.7731 28708TIP3 OH240746 4.739 4.292 1.990 0.0239 -0.5127 -0.5259 28708TIP3 H140747 4.691 4.234 2.049 -1.7072 0.3650 -1.0152 28708TIP3 H240748 4.712 4.380 2.017 2.0667 0.0772 -0.2412 28709TIP3 OH240749 8.189 1.808 22.098 0.0049 0.6262 0.7643 28709TIP3 H140750 8.258 1.769 22.043 0.5963 2.6099 0.0015 28709TIP3 H240751 8.198 1.765 22.183 -0.0795 -1.6041 -0.2767 28710TIP3 OH240752 9.700 0.946 3.145 0.3400 0.0890 -0.0662 28710TIP3 H140753 9.791 0.945 3.113 0.3781 -0.5314 0.0373 28710TIP3 H240754 9.696 0.873 3.207 -0.0401 0.5649 0.4796 28711TIP3 OH240755 4.281 8.383 2.910 0.2047 0.2741 0.0959 28711TIP3 H140756 4.289 8.394 2.816 0.7337 -3.8511 -0.5244 28711TIP3 H240757 4.370 8.366 2.940 -0.0872 0.6243 1.2069 28712TIP3 OH240758 9.660 6.965 2.808 0.3260 -0.3120 0.3702 28712TIP3 H140759 9.643 6.992 2.718 2.6587 -0.1646 -0.0691 28712TIP3 H240760 9.682 7.046 2.854 -1.0380 -0.3571 1.1575 28713TIP3 OH240761 0.271 4.468 21.926 0.0301 -0.0420 -0.1270 28713TIP3 H140762 0.275 4.372 21.932 -0.1348 -0.0725 -0.4911 28713TIP3 H240763 0.229 4.495 22.008 -1.0847 -0.3745 -0.5722 28714TIP3 OH240764 1.544 7.479 2.750 0.4441 0.2431 0.0748 28714TIP3 H140765 1.593 7.561 2.753 -0.9281 1.0874 2.2482 28714TIP3 H240766 1.453 7.506 2.760 -0.1164 -1.5045 -0.0546 28715TIP3 OH240767 2.662 7.249 1.499 0.2257 -0.4348 -0.1933 28715TIP3 H140768 2.656 7.158 1.526 0.2022 -0.1971 0.6272 28715TIP3 H240769 2.590 7.261 1.437 -0.8127 -0.5541 0.9520 28716TIP3 OH240770 4.993 10.933 19.305 -0.0682 0.7102 -0.1367 28716TIP3 H140771 4.929 10.973 19.364 -1.2654 -2.7871 1.1607 28716TIP3 H240772 4.954 10.850 19.278 2.8505 -0.4130 -1.3870 28717TIP3 OH240773 7.786 2.287 19.570 0.5440 0.3357 -0.0733 28717TIP3 H140774 7.787 2.381 19.585 -0.6301 0.2953 0.3568 28717TIP3 H240775 7.817 2.249 19.652 0.0884 0.3278 0.1018 28718TIP3 OH240776 1.754 10.146 3.096 -0.4190 0.2935 0.2669 28718TIP3 H140777 1.671 10.109 3.128 -1.7917 2.2108 -0.8828 28718TIP3 H240778 1.801 10.071 3.059 -1.6908 -0.8202 0.8079 28719TIP3 OH240779 9.916 3.119 19.199 0.0137 -0.5774 -0.2566 28719TIP3 H140780 9.850 3.085 19.138 1.1435 -1.9809 -0.7546 28719TIP3 H240781 9.999 3.106 19.153 0.6657 1.0829 0.3882 28720TIP3 OH240782 1.786 7.126 20.672 0.3125 0.3667 0.0119 28720TIP3 H140783 1.869 7.079 20.665 -0.6733 -1.3832 -0.8055 28720TIP3 H240784 1.748 7.095 20.754 0.4094 1.0998 0.3437 28721TIP3 OH240785 5.107 6.053 20.165 -0.5933 0.5967 0.1546 28721TIP3 H140786 5.092 6.079 20.074 -0.4554 -0.4130 -0.1751 28721TIP3 H240787 5.195 6.014 20.164 -0.6660 0.4173 0.6811 28722TIP3 OH240788 4.620 10.422 0.663 -0.6610 -0.1008 -0.1325 28722TIP3 H140789 4.597 10.465 0.745 1.8668 0.3006 0.4304 28722TIP3 H240790 4.574 10.474 0.596 -2.9244 -0.5634 0.9511 28723TIP3 OH240791 3.113 6.344 1.121 -0.3586 -0.1237 -0.5214 28723TIP3 H140792 3.110 6.431 1.081 -0.1188 0.6253 0.9881 28723TIP3 H240793 3.022 6.326 1.146 -0.1469 0.5780 0.8746 28724TIP3 OH240794 9.913 8.289 21.703 -0.0372 -0.6401 0.1379 28724TIP3 H140795 9.845 8.319 21.763 -0.9339 -1.4834 -0.4218 28724TIP3 H240796 9.898 8.195 21.694 -1.1265 -0.2834 -2.8243 28725TIP3 OH240797 10.601 5.238 0.747 -0.1091 0.5931 -0.3665 28725TIP3 H140798 10.586 5.147 0.773 -0.5795 0.8156 0.1801 28725TIP3 H240799 10.566 5.289 0.820 0.3052 1.2081 -0.5940 28726TIP3 OH240800 0.551 0.401 0.734 0.5980 -0.6171 0.4701 28726TIP3 H140801 0.476 0.459 0.742 1.4534 0.5663 0.2362 28726TIP3 H240802 0.514 0.313 0.730 -0.8084 0.0019 -0.5346 28727TIP3 OH240803 7.538 9.763 18.268 -0.1169 0.0194 0.2154 28727TIP3 H140804 7.464 9.800 18.219 -0.2616 -0.1935 0.2781 28727TIP3 H240805 7.603 9.743 18.201 0.1831 0.8898 0.2278 28728TIP3 OH240806 2.586 5.647 22.217 -0.2123 0.4597 -0.2561 28728TIP3 H140807 2.557 5.560 22.245 -1.5788 0.6435 -1.0287 28728TIP3 H240808 2.680 5.637 22.203 -0.2920 -0.8047 -0.0150 28729TIP3 OH240809 3.239 4.049 21.224 -0.2661 0.1389 -0.3758 28729TIP3 H140810 3.292 4.128 21.221 -0.5392 0.3602 0.3848 28729TIP3 H240811 3.157 4.074 21.180 -1.5496 1.2512 2.3740 28730TIP3 OH240812 10.936 8.440 0.339 0.2905 -0.3330 0.0428 28730TIP3 H140813 10.909 8.423 0.430 -0.4228 -1.2299 -0.3208 28730TIP3 H240814 10.924 8.534 0.328 -2.5195 -0.6094 -0.0082 28731TIP3 OH240815 9.208 1.254 2.506 -0.2384 0.4861 -0.2366 28731TIP3 H140816 9.148 1.184 2.533 0.1917 0.5251 0.8912 28731TIP3 H240817 9.272 1.259 2.577 0.9703 0.6073 -1.3080 28732TIP3 OH240818 7.087 7.287 0.527 -0.1473 -0.2351 0.5954 28732TIP3 H140819 7.012 7.272 0.470 -0.1546 -1.4584 0.8821 28732TIP3 H240820 7.148 7.217 0.505 -0.6499 -1.4784 2.8457 28733TIP3 OH240821 11.064 3.421 19.714 0.8118 -1.0369 -0.0322 28733TIP3 H140822 11.021 3.347 19.757 -1.5939 -1.8777 -3.4604 28733TIP3 H240823 11.022 3.498 19.752 1.6328 -1.4596 1.8668 28734TIP3 OH240824 7.019 3.196 21.660 0.1434 0.5171 -0.4201 28734TIP3 H140825 6.993 3.273 21.609 -0.6537 1.2913 1.0758 28734TIP3 H240826 7.035 3.230 21.748 0.7691 -0.8807 0.0351 28735TIP3 OH240827 0.576 8.646 18.883 -0.3445 -0.3538 0.7371 28735TIP3 H140828 0.625 8.681 18.809 1.2921 -2.2676 0.8177 28735TIP3 H240829 0.626 8.569 18.911 -2.2485 -1.1469 2.2487 28736TIP3 OH240830 7.281 4.532 1.153 0.0088 0.5643 -0.0954 28736TIP3 H140831 7.354 4.490 1.199 -0.9810 -3.6767 -1.9868 28736TIP3 H240832 7.204 4.481 1.176 -1.1106 0.3609 -3.6343 28737TIP3 OH240833 9.578 7.635 0.874 0.1517 0.0173 -0.2091 28737TIP3 H140834 9.668 7.644 0.906 -0.3263 0.5389 1.0517 28737TIP3 H240835 9.562 7.540 0.876 0.3915 -0.0168 0.4007 28738TIP3 OH240836 10.403 8.364 2.968 -0.2557 0.1177 -0.5874 28738TIP3 H140837 10.463 8.304 3.012 -0.4939 -1.0272 -1.7625 28738TIP3 H240838 10.440 8.375 2.881 -2.2069 -1.3974 -1.6919 28739TIP3 OH240839 6.882 5.617 20.182 0.6360 1.0293 -0.4257 28739TIP3 H140840 6.945 5.608 20.111 0.3725 1.0967 -0.6748 28739TIP3 H240841 6.805 5.569 20.151 0.1972 1.8180 -0.5839 28740TIP3 OH240842 3.212 10.571 1.512 0.1011 0.3862 -0.6105 28740TIP3 H140843 3.238 10.503 1.451 -1.3200 -1.3624 0.6192 28740TIP3 H240844 3.163 10.634 1.459 0.5981 -0.0408 -1.5976 28741TIP3 OH240845 0.996 3.235 21.108 -0.5150 0.0215 -0.1738 28741TIP3 H140846 1.011 3.281 21.190 -0.9945 1.2376 -0.7535 28741TIP3 H240847 1.060 3.271 21.047 -2.4478 1.7702 -1.3137 28742TIP3 OH240848 8.805 1.598 21.906 0.8498 -0.0373 0.4277 28742TIP3 H140849 8.846 1.679 21.877 1.9948 0.1391 2.3352 28742TIP3 H240850 8.737 1.626 21.967 0.2807 -0.4846 0.0138 28743TIP3 OH240851 4.501 2.597 2.333 -0.1840 0.1779 -0.0033 28743TIP3 H140852 4.566 2.551 2.387 -0.6520 -0.2070 0.2436 28743TIP3 H240853 4.502 2.550 2.250 0.7319 0.9378 -0.4416 28744TIP3 OH240854 9.626 5.633 19.199 -0.0853 -0.0580 -0.1570 28744TIP3 H140855 9.670 5.679 19.271 0.7976 0.7824 -1.1930 28744TIP3 H240856 9.651 5.542 19.211 -1.8285 -0.3445 1.9117 28745TIP3 OH240857 3.044 0.345 21.251 -0.1550 -0.2357 -0.5155 28745TIP3 H140858 2.979 0.325 21.319 -1.5354 -0.0212 -1.7187 28745TIP3 H240859 3.100 0.412 21.290 -1.3379 0.3811 0.2008 28746TIP3 OH240860 5.724 11.482 20.683 0.2231 -0.1649 -0.0332 28746TIP3 H140861 5.668 11.559 20.698 1.1072 0.6601 -0.8420 28746TIP3 H240862 5.742 11.484 20.590 -1.0769 -2.3263 -0.3913 28747TIP3 OH240863 1.066 1.024 21.632 -0.2031 0.7727 -0.3102 28747TIP3 H140864 1.090 1.116 21.640 1.2163 0.4788 -0.9738 28747TIP3 H240865 1.056 1.009 21.538 -0.6280 0.2976 -0.1966 28748TIP3 OH240866 2.253 3.606 0.476 0.1698 0.5978 0.8357 28748TIP3 H140867 2.330 3.576 0.524 -0.2010 0.8926 1.6192 28748TIP3 H240868 2.259 3.701 0.479 0.7315 0.6413 -0.6647 28749TIP3 OH240869 7.668 7.309 0.115 0.2525 -0.0039 -0.2004 28749TIP3 H140870 7.587 7.281 0.157 0.3016 -0.9364 -0.6904 28749TIP3 H240871 7.640 7.374 0.051 0.1173 1.0240 0.8761 28750TIP3 OH240872 1.458 0.580 2.998 -0.1816 0.1772 0.4064 28750TIP3 H140873 1.506 0.532 3.067 -0.4048 1.0344 1.1741 28750TIP3 H240874 1.400 0.639 3.046 -0.9370 0.2073 -0.5294 28751TIP3 OH240875 2.440 7.539 0.802 -0.4306 -0.0010 -0.4288 28751TIP3 H140876 2.417 7.581 0.719 -1.2540 1.2002 0.3778 28751TIP3 H240877 2.360 7.541 0.854 0.2760 0.0124 0.7125 28752TIP3 OH240878 2.676 3.212 2.717 0.0215 -0.2177 0.7087 28752TIP3 H140879 2.691 3.195 2.624 0.4293 -0.6673 0.8531 28752TIP3 H240880 2.590 3.255 2.721 0.9470 1.8606 -0.0948 28753TIP3 OH240881 9.261 8.859 0.199 0.4086 0.0454 -0.2667 28753TIP3 H140882 9.343 8.889 0.158 1.1472 -0.8669 0.4898 28753TIP3 H240883 9.246 8.772 0.164 -0.4923 0.3701 -0.7234 28754TIP3 OH240884 8.229 6.427 0.323 -0.7991 -0.3393 0.0397 28754TIP3 H140885 8.323 6.420 0.336 -0.8848 1.4402 2.4447 28754TIP3 H240886 8.215 6.519 0.298 -1.9750 -0.1363 1.3014 28755TIP3 OH240887 4.220 1.826 2.783 -0.1104 -1.0487 0.1153 28755TIP3 H140888 4.290 1.799 2.843 -0.1047 -0.4480 0.3917 28755TIP3 H240889 4.262 1.889 2.724 -0.6240 0.0184 0.8633 28756TIP3 OH240890 7.306 8.768 21.961 -0.0321 -0.6256 -0.6037 28756TIP3 H140891 7.382 8.741 22.012 1.0287 1.3767 -1.0372 28756TIP3 H240892 7.246 8.806 22.026 -0.0877 -0.9746 -0.4483 28757TIP3 OH240893 4.428 0.678 0.107 -0.3885 -1.0527 -0.8031 28757TIP3 H140894 4.379 0.706 0.185 1.2878 -0.5302 0.0981 28757TIP3 H240895 4.385 0.722 0.034 0.2836 1.4687 0.2461 28758TIP3 OH240896 9.216 8.565 3.180 0.7612 -0.5833 -0.1846 28758TIP3 H140897 9.214 8.580 3.085 0.3138 -0.8029 -0.2093 28758TIP3 H240898 9.140 8.510 3.198 0.1128 0.4874 0.4747 28759TIP3 OH240899 8.428 10.403 21.416 -0.1533 -0.3394 0.1309 28759TIP3 H140900 8.353 10.379 21.471 -0.7534 -1.3274 -1.0618 28759TIP3 H240901 8.495 10.432 21.478 -1.4876 0.5295 1.2414 28760TIP3 OH240902 8.970 9.645 20.180 0.3744 -0.3180 -0.7033 28760TIP3 H140903 8.991 9.641 20.273 -0.4174 -1.2328 -0.5449 28760TIP3 H240904 8.915 9.568 20.165 -1.0985 0.8390 -1.5129 28761TIP3 OH240905 1.796 10.867 2.735 0.7176 -0.0765 -0.6309 28761TIP3 H140906 1.768 10.913 2.655 -0.5377 0.7415 0.2445 28761TIP3 H240907 1.723 10.878 2.795 1.7872 -0.3874 0.7607 28762TIP3 OH240908 9.846 3.130 2.395 0.6205 0.3060 -0.0927 28762TIP3 H140909 9.834 3.071 2.469 1.4523 3.1277 2.4823 28762TIP3 H240910 9.779 3.197 2.406 2.3040 2.1394 -0.4172 28763TIP3 OH240911 3.178 4.032 1.587 0.6622 0.0130 -0.0928 28763TIP3 H140912 3.119 4.074 1.650 1.8770 2.2746 -0.3652 28763TIP3 H240913 3.125 4.018 1.509 0.6993 3.3987 -0.8856 28764TIP3 OH240914 10.111 4.244 1.593 0.4746 -0.4222 0.1038 28764TIP3 H140915 10.206 4.253 1.600 0.5221 -0.7876 -0.0091 28764TIP3 H240916 10.077 4.272 1.678 0.7101 -0.6202 0.2636 28765TIP3 OH240917 1.129 8.255 1.069 -0.4993 0.1726 0.1707 28765TIP3 H140918 1.201 8.194 1.084 -0.8828 -0.6300 -1.0985 28765TIP3 H240919 1.051 8.200 1.067 -1.0128 0.8760 0.3068 28766TIP3 OH240920 9.185 6.951 2.444 0.1186 0.4235 0.0891 28766TIP3 H140921 9.248 6.979 2.378 -0.2887 1.2621 0.0424 28766TIP3 H240922 9.239 6.926 2.519 0.5450 0.2204 -0.2776 28767TIP3 OH240923 9.438 5.863 2.687 -0.3284 0.6331 0.0332 28767TIP3 H140924 9.509 5.859 2.623 -1.8934 0.2000 -1.7295 28767TIP3 H240925 9.440 5.778 2.732 -0.0907 0.4195 -0.3821 28768TIP3 OH240926 2.154 5.826 2.963 -0.1858 -0.3580 -0.5628 28768TIP3 H140927 2.154 5.898 3.025 -1.1936 -0.5260 -0.3424 28768TIP3 H240928 2.224 5.846 2.901 -0.2368 0.6331 -0.3027 28769TIP3 OH240929 1.428 9.574 21.482 -0.1576 -0.4985 0.3832 28769TIP3 H140930 1.353 9.527 21.445 -2.0058 1.8023 0.9902 28769TIP3 H240931 1.410 9.577 21.576 0.3261 0.6793 0.4559 28770TIP3 OH240932 0.460 3.010 18.511 -0.5589 -0.0856 0.2623 28770TIP3 H140933 0.378 3.060 18.512 0.5222 1.8160 2.3595 28770TIP3 H240934 0.510 3.049 18.439 -1.5970 -1.5896 -1.3595 28771TIP3 OH240935 6.628 4.514 0.724 -0.1168 0.0594 -0.0415 28771TIP3 H140936 6.566 4.584 0.705 0.9879 0.4973 -2.3618 28771TIP3 H240937 6.696 4.523 0.658 1.8292 -1.1610 1.6624 28772TIP3 OH240938 7.954 0.302 22.201 -0.0539 -0.3583 0.3394 28772TIP3 H140939 7.972 0.269 22.289 1.6350 -0.3144 0.0481 28772TIP3 H240940 7.951 0.397 22.212 2.7033 -0.1433 0.0244 28773TIP3 OH240941 8.766 8.251 22.259 -0.0129 -0.1479 -0.4651 28773TIP3 H140942 8.758 8.274 22.352 -1.8125 -0.9452 -0.3856 28773TIP3 H240943 8.783 8.334 22.215 0.1485 0.3443 0.5033 28774TIP3 OH240944 9.168 1.945 2.665 0.2411 0.4571 -0.0499 28774TIP3 H140945 9.086 1.933 2.617 0.3344 -0.3670 -0.0094 28774TIP3 H240946 9.236 1.913 2.605 0.1780 -2.9933 1.4604 28775TIP3 OH240947 9.469 11.241 1.056 -0.4667 -0.0486 -0.1553 28775TIP3 H140948 9.538 11.297 1.020 -1.1378 0.2116 -1.0941 28775TIP3 H240949 9.399 11.246 0.991 -0.0163 -3.1540 -1.0421 28776TIP3 OH240950 6.408 8.272 1.999 -0.0106 -0.4301 -0.2443 28776TIP3 H140951 6.497 8.295 1.973 -0.9129 0.1940 -3.1573 28776TIP3 H240952 6.419 8.204 2.065 2.6029 0.5529 0.4487 28777TIP3 OH240953 3.950 5.929 1.994 -0.2393 0.0682 0.0011 28777TIP3 H140954 3.993 5.930 1.909 1.4278 0.2518 0.7954 28777TIP3 H240955 3.861 5.899 1.976 0.0498 0.1742 -1.7975 28778TIP3 OH240956 1.264 8.014 21.392 0.8213 0.3264 -0.0221 28778TIP3 H140957 1.226 7.984 21.309 -1.2838 -1.8951 1.6000 28778TIP3 H240958 1.222 8.099 21.408 1.1623 0.7274 -1.1199 28779TIP3 OH240959 2.035 10.995 1.532 -0.8150 -0.6929 -0.1452 28779TIP3 H140960 2.012 10.942 1.455 -0.0516 -0.2484 -0.6825 28779TIP3 H240961 1.955 11.044 1.551 -1.0274 -0.8447 -0.6249 28780TIP3 OH240962 10.113 11.225 0.257 0.6967 -0.2387 -0.0480 28780TIP3 H140963 10.114 11.310 0.302 1.3954 -0.2580 -0.0238 28780TIP3 H240964 10.047 11.236 0.188 0.8691 0.3697 -0.1282 28781TIP3 OH240965 6.652 6.459 0.270 0.4731 -0.2260 0.1187 28781TIP3 H140966 6.740 6.433 0.242 0.5663 -1.1582 1.2159 28781TIP3 H240967 6.610 6.377 0.297 -0.4550 0.3216 0.3942 28782TIP3 OH240968 8.313 10.257 21.686 -0.5217 0.2696 -0.1808 28782TIP3 H140969 8.229 10.259 21.641 -1.3868 -1.4485 1.2391 28782TIP3 H240970 8.365 10.194 21.636 -0.9355 -0.4615 0.2895 28783TIP3 OH240971 0.282 8.757 20.239 0.1184 0.1779 0.0441 28783TIP3 H140972 0.342 8.714 20.299 1.3066 -0.5251 -1.5654 28783TIP3 H240973 0.337 8.788 20.167 -1.3026 0.4457 -0.9852 28784TIP3 OH240974 6.354 2.734 2.795 -0.1075 -0.3854 0.6337 28784TIP3 H140975 6.349 2.822 2.832 -0.5781 0.0164 -0.3488 28784TIP3 H240976 6.414 2.687 2.853 -0.1307 0.4752 1.3752 28785TIP3 OH240977 10.282 6.057 21.540 0.0776 -0.0947 0.5500 28785TIP3 H140978 10.324 6.137 21.573 -1.6901 1.3868 -0.5718 28785TIP3 H240979 10.269 6.074 21.446 -0.9170 -1.4404 0.4128 28786TIP3 OH240980 9.228 0.964 1.523 0.1095 0.2095 0.1265 28786TIP3 H140981 9.182 1.032 1.473 -1.6584 -0.1678 1.1384 28786TIP3 H240982 9.235 1.000 1.612 -1.9655 -1.3283 0.9974 28787TIP3 OH240983 8.395 6.611 22.519 0.0045 -0.5643 -0.4549 28787TIP3 H140984 8.451 6.688 22.534 0.1583 -0.9001 0.7699 28787TIP3 H240985 8.307 6.648 22.506 -0.0755 -0.2043 0.9471 28788TIP3 OH240986 3.322 9.075 21.499 0.1717 -0.2675 -0.0919 28788TIP3 H140987 3.273 9.021 21.436 -0.3445 -0.5033 0.5028 28788TIP3 H240988 3.261 9.144 21.524 0.4606 -0.0345 -0.0298 28789TIP3 OH240989 5.366 4.874 22.378 0.0472 0.4133 0.4811 28789TIP3 H140990 5.418 4.892 22.456 1.0809 0.5358 -0.2241 28789TIP3 H240991 5.334 4.784 22.391 0.1524 0.4543 1.0649 28790TIP3 OH240992 8.010 1.642 3.670 -0.0163 0.4248 -0.4183 28790TIP3 H140993 7.923 1.611 3.693 0.3433 0.4271 1.0875 28790TIP3 H240994 8.016 1.729 3.712 0.8899 0.1864 -0.0203 28791TIP3 OH240995 0.902 11.383 20.495 0.1430 0.4445 -0.0578 28791TIP3 H140996 0.944 11.354 20.415 0.1890 -1.4416 0.6065 28791TIP3 H240997 0.975 11.405 20.554 0.1595 -0.1825 0.1622 28792TIP3 OH240998 3.228 6.748 3.443 0.2465 -0.3660 -0.1066 28792TIP3 H140999 3.203 6.660 3.471 0.4937 -0.6313 -0.7128 28792TIP3 H241000 3.251 6.738 3.351 2.4901 -0.1226 0.3680 28793TIP3 OH241001 2.967 6.324 1.893 0.3317 -0.1186 0.6233 28793TIP3 H141002 2.875 6.336 1.915 -0.0817 -0.3307 -0.9244 28793TIP3 H241003 3.009 6.405 1.923 -0.4847 0.3228 0.6168 28794TIP3 OH241004 10.240 8.952 21.003 -0.3368 0.8447 -0.5658 28794TIP3 H141005 10.323 8.997 21.018 -0.5710 0.9268 0.5776 28794TIP3 H241006 10.175 9.022 20.998 -0.7522 0.6904 1.5593 28795TIP3 OH241007 11.176 11.097 0.979 0.1618 0.2853 -0.1260 28795TIP3 H141008 11.093 11.049 0.976 0.1735 0.0624 1.7771 28795TIP3 H241009 11.209 11.094 0.890 -2.1675 0.9053 -1.0834 28796TIP3 OH241010 11.024 7.480 1.442 -0.0840 0.8451 -0.2674 28796TIP3 H141011 11.023 7.575 1.452 0.0854 0.6987 1.5532 28796TIP3 H241012 10.948 7.461 1.387 -0.9433 1.9510 0.4839 28797TIP3 OH241013 1.297 4.661 21.541 -0.3464 0.4219 0.2451 28797TIP3 H141014 1.351 4.739 21.554 -1.8744 1.2536 2.1330 28797TIP3 H241015 1.216 4.694 21.503 -0.2031 -0.5656 -0.9640 28798TIP3 OH241016 9.813 11.575 19.953 -0.7093 0.3695 -0.3852 28798TIP3 H141017 9.901 11.585 19.991 -1.0755 0.9439 0.3365 28798TIP3 H241018 9.789 11.484 19.973 0.5738 -0.4943 -2.4989 28799TIP3 OH241019 5.020 11.292 2.651 -0.4323 -0.5274 -0.4129 28799TIP3 H141020 4.976 11.290 2.566 2.6517 2.0979 -2.3575 28799TIP3 H241021 4.984 11.369 2.695 -2.2107 -2.0263 0.9162 28800TIP3 OH241022 0.652 6.598 21.735 -0.5185 0.3594 -0.3952 28800TIP3 H141023 0.643 6.554 21.819 -3.2535 0.7713 -0.3779 28800TIP3 H241024 0.746 6.604 21.721 -0.0061 -1.1009 1.8803 28801TIP3 OH241025 3.233 4.003 1.011 0.4306 -0.2471 0.7651 28801TIP3 H141026 3.219 3.981 1.103 -3.5544 -2.5541 -0.1125 28801TIP3 H241027 3.308 3.950 0.985 1.2736 0.0139 2.4917 28802TIP3 OH241028 7.831 7.034 20.877 -0.2373 0.1261 -0.3205 28802TIP3 H141029 7.753 7.039 20.822 -0.7003 1.6902 0.4293 28802TIP3 H241030 7.871 7.121 20.871 0.5702 -0.1665 0.5610 28803TIP3 OH241031 7.431 11.365 3.293 -0.1051 -0.3102 -0.0655 28803TIP3 H141032 7.485 11.313 3.352 0.2355 -0.4642 -0.5106 28803TIP3 H241033 7.345 11.367 3.335 0.0213 -0.7777 0.2206 28804TIP3 OH241034 3.995 6.089 0.887 -0.2330 -0.3768 0.1987 28804TIP3 H141035 3.989 6.170 0.938 1.1982 0.1638 -0.4428 28804TIP3 H241036 4.028 6.117 0.802 -1.1021 -1.4680 -0.5270 28805TIP3 OH241037 6.811 6.151 19.741 -0.0519 -0.0901 -0.8899 28805TIP3 H141038 6.873 6.206 19.692 1.1377 -1.8219 -1.4445 28805TIP3 H241039 6.820 6.065 19.700 -0.4554 -1.1424 1.1559 28806TIP3 OH241040 10.321 10.123 18.769 0.1395 0.3100 0.2479 28806TIP3 H141041 10.254 10.175 18.726 -2.5207 -2.6454 0.4346 28806TIP3 H241042 10.315 10.037 18.727 2.5274 -0.6140 1.5972 28807TIP3 OH241043 9.013 6.547 1.051 -0.9005 -0.0259 -0.0148 28807TIP3 H141044 9.053 6.624 1.011 -0.3348 -0.4364 -0.2441 28807TIP3 H241045 9.085 6.501 1.093 -0.8341 -1.5140 -1.6192 28808TIP3 OH241046 9.958 6.312 3.170 -0.4323 0.4873 0.2603 28808TIP3 H141047 9.905 6.233 3.160 0.2135 -0.1617 1.6471 28808TIP3 H241048 9.985 6.311 3.262 0.6978 1.6140 -0.0329 28809TIP3 OH241049 3.330 2.071 20.252 0.5280 -0.8676 0.1926 28809TIP3 H141050 3.309 2.004 20.187 -0.0931 -1.1859 0.7079 28809TIP3 H241051 3.245 2.109 20.275 0.8687 0.0696 -0.0567 28810TIP3 OH241052 4.080 0.472 2.998 -0.3318 -0.4617 0.6149 28810TIP3 H141053 4.011 0.435 2.943 -1.6454 0.3409 1.6591 28810TIP3 H241054 4.083 0.414 3.075 0.7466 -0.9616 0.2193 28811TIP3 OH241055 6.819 7.976 3.186 0.1686 0.3003 -0.3917 28811TIP3 H141056 6.833 7.998 3.094 -1.8756 0.9987 -0.5977 28811TIP3 H241057 6.899 7.931 3.213 1.8516 2.2595 -1.8127 28812TIP3 OH241058 4.264 6.791 1.207 -0.6548 -0.9527 -0.2326 28812TIP3 H141059 4.340 6.803 1.150 -1.2595 -0.3733 -0.9350 28812TIP3 H241060 4.200 6.744 1.153 -2.1542 1.6915 -0.8931 28813TIP3 OH241061 10.327 7.649 20.747 -0.1118 -0.5543 -0.4886 28813TIP3 H141062 10.326 7.727 20.692 1.9561 -0.1398 -0.0419 28813TIP3 H241063 10.420 7.631 20.761 -0.5559 -2.4540 0.3381 28814TIP3 OH241064 8.264 7.157 3.508 -0.2547 0.0569 -0.1667 28814TIP3 H141065 8.262 7.114 3.423 0.2761 1.5681 -0.9824 28814TIP3 H241066 8.273 7.085 3.571 1.1692 -1.0011 -1.4953 28815TIP3 OH241067 4.853 6.281 1.544 -0.3619 -0.4070 -0.6471 28815TIP3 H141068 4.761 6.292 1.520 -0.3215 2.6270 0.2555 28815TIP3 H241069 4.881 6.367 1.573 3.0023 -1.0474 -1.5591 28816TIP3 OH241070 8.333 11.458 2.472 -0.1919 0.4209 -0.0802 28816TIP3 H141071 8.375 11.381 2.434 1.0715 0.4480 1.2116 28816TIP3 H241072 8.390 11.531 2.447 1.6553 0.2607 3.1140 28817TIP3 OH241073 0.648 6.578 0.057 0.2118 0.2255 -0.2762 28817TIP3 H141074 0.645 6.671 0.078 2.0843 0.3598 -0.4294 28817TIP3 H241075 0.578 6.539 0.110 1.0079 1.3665 1.7299 28818TIP3 OH241076 2.850 6.316 2.241 -0.1380 0.5099 0.3229 28818TIP3 H141077 2.779 6.371 2.206 -0.1889 0.3919 0.2393 28818TIP3 H241078 2.920 6.378 2.261 0.0415 0.5388 -0.3716 28819TIP3 OH241079 7.004 5.263 21.132 -0.1252 0.0193 0.4010 28819TIP3 H141080 6.967 5.220 21.209 0.7924 -1.7286 -0.0704 28819TIP3 H241081 6.935 5.256 21.066 -0.1363 -0.3676 0.4507 28820TIP3 OH241082 6.902 11.192 0.505 -0.0335 -0.1541 0.0577 28820TIP3 H141083 6.902 11.244 0.425 -0.9499 0.5214 0.4683 28820TIP3 H241084 6.977 11.134 0.496 -0.3185 -0.3409 -1.4500 28821TIP3 OH241085 4.333 6.513 1.944 -0.2178 -0.7568 -0.2995 28821TIP3 H141086 4.343 6.585 2.006 1.5434 -0.9524 -0.3020 28821TIP3 H241087 4.252 6.470 1.969 0.7458 -1.2140 2.3162 28822TIP3 OH241088 1.360 0.132 1.188 0.6903 0.0694 0.4755 28822TIP3 H141089 1.342 0.137 1.282 1.1232 -2.3643 0.7514 28822TIP3 H241090 1.403 0.047 1.176 1.4784 0.7219 -1.8042 28823TIP3 OH241091 4.924 9.764 21.625 0.2754 -0.0510 -0.4504 28823TIP3 H141092 4.998 9.705 21.632 0.2531 -0.1569 -1.0682 28823TIP3 H241093 4.932 9.823 21.701 0.2962 -0.8384 0.1696 28824TIP3 OH241094 9.396 9.228 3.778 0.2199 -0.1736 0.1273 28824TIP3 H141095 9.418 9.248 3.869 -0.7275 1.1163 0.0922 28824TIP3 H241096 9.449 9.289 3.726 1.3020 -1.3867 -0.2421 28825TIP3 OH241097 6.039 7.827 1.128 -0.0030 -0.2055 0.5841 28825TIP3 H141098 6.030 7.783 1.044 -0.3053 -0.5820 0.8110 28825TIP3 H241099 6.108 7.778 1.173 0.2196 0.0495 0.5230 28826TIP3 OH241100 2.813 7.088 19.277 -0.0511 -0.2070 -0.4668 28826TIP3 H141101 2.720 7.102 19.260 -0.4728 -1.1709 0.8947 28826TIP3 H241102 2.857 7.129 19.203 -1.6202 -1.1917 -2.0286 28827TIP3 OH241103 0.650 5.800 1.553 0.0527 0.5291 -0.2518 28827TIP3 H141104 0.583 5.782 1.619 1.0383 -1.3419 0.2939 28827TIP3 H241105 0.619 5.757 1.474 0.9587 -1.1421 0.2409 28828TIP3 OH241106 7.946 5.756 0.210 0.5662 0.0491 0.5731 28828TIP3 H141107 7.953 5.663 0.189 -0.1068 -0.1809 1.3339 28828TIP3 H241108 7.891 5.759 0.288 0.4446 1.1016 0.4567 28829TIP3 OH241109 9.216 5.502 21.016 -0.4264 -0.1595 0.1078 28829TIP3 H141110 9.296 5.457 20.988 0.6091 1.4742 0.2787 28829TIP3 H241111 9.231 5.523 21.108 -0.9479 0.3472 0.0858 28830TIP3 OH241112 5.590 11.488 2.640 -0.0681 0.3648 0.2230 28830TIP3 H141113 5.500 11.514 2.659 -0.1933 0.7071 -0.7679 28830TIP3 H241114 5.582 11.402 2.598 -0.0410 0.8982 -0.9150 28831TIP3 OH241115 7.159 11.095 21.300 0.5325 -0.1491 0.1286 28831TIP3 H141116 7.194 11.019 21.252 -0.6002 0.0651 -1.1222 28831TIP3 H241117 7.118 11.057 21.378 -1.3284 -1.0687 -1.2034 28832TIP3 OH241118 3.170 7.488 2.687 0.7849 0.1226 -0.5547 28832TIP3 H141119 3.159 7.449 2.774 0.7918 1.7389 0.2003 28832TIP3 H241120 3.139 7.420 2.627 1.3675 -1.2811 0.6475 28833TIP3 OH241121 1.681 6.647 22.285 -0.4473 0.0648 0.6307 28833TIP3 H141122 1.750 6.614 22.341 0.4883 -0.7899 -0.9615 28833TIP3 H241123 1.660 6.733 22.321 1.8723 0.6092 0.8204 28834TIP3 OH241124 9.883 8.189 0.051 -0.5758 -0.4826 0.2368 28834TIP3 H141125 9.880 8.115 0.111 0.4348 -0.0325 0.8534 28834TIP3 H241126 9.803 8.180 -0.002 -0.6164 -1.8293 0.5036 28835TIP3 OH241127 6.064 7.691 2.789 0.0028 -0.4957 -0.0166 28835TIP3 H141128 6.053 7.596 2.797 -0.7002 -0.4780 -0.6185 28835TIP3 H241129 6.043 7.725 2.876 -1.6897 -0.7543 -0.2736 28836TIP3 OH241130 10.507 10.741 21.447 0.0055 -0.8063 -0.1786 28836TIP3 H141131 10.425 10.777 21.478 0.9748 0.5404 0.9411 28836TIP3 H241132 10.495 10.646 21.452 -0.2387 -0.7108 3.5806 28837TIP3 OH241133 7.940 0.584 22.232 0.4946 -0.7243 0.1004 28837TIP3 H141134 8.016 0.627 22.194 0.3654 -0.3926 0.2180 28837TIP3 H241135 7.946 0.602 22.326 -1.2485 1.7385 -0.1818 28838TIP3 OH241136 4.088 5.359 22.027 0.4854 -0.7517 0.7498 28838TIP3 H141137 4.055 5.308 22.101 1.0047 0.5719 1.9229 28838TIP3 H241138 4.035 5.329 21.952 -1.5180 -0.6324 2.0381 28839TIP3 OH241139 7.006 10.775 1.746 0.4172 0.0794 -0.5996 28839TIP3 H141140 7.039 10.800 1.660 1.7780 -0.4891 -0.2610 28839TIP3 H241141 6.975 10.857 1.784 0.6075 0.4812 -1.2829 28840TIP3 OH241142 7.143 9.987 20.282 -0.0522 -0.0810 0.4482 28840TIP3 H141143 7.176 9.913 20.333 -2.7329 -1.0085 0.9535 28840TIP3 H241144 7.148 9.958 20.191 0.8644 -0.0113 0.4583 28841TIP3 OH241145 4.709 1.083 2.768 -0.2194 -0.1499 0.2528 28841TIP3 H141146 4.766 1.057 2.841 0.2120 0.4618 0.1355 28841TIP3 H241147 4.764 1.139 2.713 -1.0451 0.7919 0.3563 28842TIP3 OH241148 8.149 9.802 21.767 -0.3447 -0.2342 -0.5918 28842TIP3 H141149 8.118 9.892 21.779 1.6028 0.3202 0.9136 28842TIP3 H241150 8.228 9.811 21.714 -1.1470 -1.2909 -2.0150 28843TIP3 OH241151 5.058 9.802 2.623 0.1812 -0.3323 0.3491 28843TIP3 H141152 5.020 9.823 2.538 -0.3004 0.2873 0.7131 28843TIP3 H241153 5.148 9.775 2.603 1.2929 3.2219 -0.0853 28844TIP3 OH241154 11.370 3.029 19.998 -0.1061 -0.6637 0.6020 28844TIP3 H141155 11.460 3.017 20.026 0.2185 1.2587 0.5036 28844TIP3 H241156 11.330 3.082 20.067 -0.6910 -0.1200 -0.1351 28845TIP3 OH241157 4.220 7.074 0.906 0.0731 0.1457 -0.1992 28845TIP3 H141158 4.177 7.108 0.985 0.0678 -0.0382 -0.1234 28845TIP3 H241159 4.148 7.054 0.847 0.0029 -0.9713 0.2489 28846TIP3 OH241160 4.273 2.405 1.219 -0.1323 -0.3495 0.4351 28846TIP3 H141161 4.263 2.355 1.300 -2.1300 0.1263 0.5278 28846TIP3 H241162 4.188 2.401 1.177 0.3297 0.9881 -0.7249 28847TIP3 OH241163 5.061 5.384 1.033 -0.0777 -0.6628 -0.1810 28847TIP3 H141164 4.979 5.433 1.036 1.2148 1.6573 -0.3723 28847TIP3 H241165 5.038 5.296 1.061 -2.4246 0.2038 0.8190 28848TIP3 OH241166 7.861 5.338 21.837 -0.3611 -0.0754 -0.2251 28848TIP3 H141167 7.884 5.328 21.745 0.5135 1.3125 -0.1964 28848TIP3 H241168 7.805 5.415 21.840 -0.4538 -0.1579 0.3853 28849TIP3 OH241169 10.915 7.801 1.862 0.1469 -0.1639 0.0226 28849TIP3 H141170 10.984 7.823 1.800 0.5760 -0.3237 0.4432 28849TIP3 H241171 10.930 7.859 1.936 -0.3097 -0.0420 0.0289 28850TIP3 OH241172 9.924 0.216 1.742 0.0480 -0.2166 0.7186 28850TIP3 H141173 9.917 0.121 1.755 -0.0295 -0.2139 0.6934 28850TIP3 H241174 10.011 0.238 1.777 0.2852 -0.3792 0.2391 28851TIP3 OH241175 2.743 6.685 20.979 0.2890 -0.1756 -0.2926 28851TIP3 H141176 2.763 6.689 21.072 0.3506 2.9795 -0.3344 28851TIP3 H241177 2.648 6.670 20.975 0.4721 -1.5939 0.2053 28852TIP3 OH241178 5.584 8.375 2.976 -0.2594 0.2806 -0.5903 28852TIP3 H141179 5.632 8.324 3.041 -0.9178 0.8596 0.3774 28852TIP3 H241180 5.561 8.456 3.021 -0.0987 1.0080 -1.7844 28853TIP3 OH241181 0.037 5.665 3.648 -0.0012 -0.0199 0.0487 28853TIP3 H141182 -0.002 5.589 3.604 0.6184 0.4469 -1.3824 28853TIP3 H241183 -0.008 5.741 3.609 -0.3260 0.3665 1.1553 28854TIP3 OH241184 1.105 0.683 3.624 -0.7125 -0.4918 -0.3284 28854TIP3 H141185 1.015 0.708 3.606 -0.3095 0.1375 -1.5998 28854TIP3 H241186 1.139 0.652 3.540 -0.0127 -1.5972 0.3480 28855TIP3 OH241187 6.127 8.311 2.339 -0.3159 0.5682 -0.3574 28855TIP3 H141188 6.046 8.259 2.334 0.7052 -1.0889 -0.6282 28855TIP3 H241189 6.160 8.295 2.428 0.4175 0.0730 -0.7073 28856TIP3 OH241190 11.299 8.184 19.989 -0.2834 0.0746 -0.6027 28856TIP3 H141191 11.232 8.147 19.930 -0.7124 1.0086 -0.7202 28856TIP3 H241192 11.319 8.113 20.049 -1.1906 -0.3175 -0.7427 28857TIP3 OH241193 8.065 4.688 2.559 -0.5145 -0.1646 0.3152 28857TIP3 H141194 8.085 4.598 2.532 1.1076 0.4350 -0.6264 28857TIP3 H241195 8.143 4.716 2.607 -1.6474 0.2423 2.0241 28858TIP3 OH241196 11.389 7.406 0.941 0.4842 0.0457 -0.1421 28858TIP3 H141197 11.466 7.449 0.904 0.3078 0.2229 -0.2990 28858TIP3 H241198 11.425 7.332 0.990 0.7195 -0.1657 -0.6294 28859TIP3 OH241199 5.589 3.888 21.622 0.4372 -0.4156 0.1665 28859TIP3 H141200 5.607 3.823 21.689 0.1440 -2.4430 -1.6345 28859TIP3 H241201 5.495 3.882 21.607 0.4903 0.0453 -0.4123 28860TIP3 OH241202 3.093 10.071 22.271 -0.9756 -0.5670 0.2706 28860TIP3 H141203 3.157 10.117 22.216 -0.4242 -1.2533 0.3341 28860TIP3 H241204 3.141 10.049 22.350 -1.6628 0.0783 0.8868 28861TIP3 OH241205 4.150 6.498 22.481 0.0228 0.0627 -0.3784 28861TIP3 H141206 4.065 6.498 22.437 -0.0208 0.1567 -0.2961 28861TIP3 H241207 4.211 6.461 22.417 0.4730 2.5238 -1.4974 28862TIP3 OH241208 5.564 3.862 20.509 0.3099 -0.1720 0.3872 28862TIP3 H141209 5.618 3.889 20.583 0.1990 0.0313 0.3956 28862TIP3 H241210 5.500 3.802 20.547 1.1139 -1.1544 0.2093 28863TIP3 OH241211 10.917 5.159 1.934 -0.1494 -0.3439 0.6476 28863TIP3 H141212 10.954 5.209 1.861 0.1231 -0.6512 0.5744 28863TIP3 H241213 10.972 5.183 2.009 1.2969 -2.0611 0.2160 28864TIP3 OH241214 1.260 10.450 1.065 0.4479 -0.4457 0.2743 28864TIP3 H141215 1.190 10.413 1.012 -0.1392 0.2104 0.5826 28864TIP3 H241216 1.291 10.378 1.119 0.5448 -0.9345 -0.4175 28865TIP3 OH241217 9.948 2.219 19.594 -0.1783 0.8362 0.0847 28865TIP3 H141218 9.902 2.255 19.670 0.1461 -0.6171 1.0213 28865TIP3 H241219 9.907 2.134 19.579 0.0276 0.9303 -1.1420 28866TIP3 OH241220 9.892 2.499 3.909 0.9371 0.4189 -0.5860 28866TIP3 H141221 9.848 2.484 3.993 -0.6875 2.6978 -0.9005 28866TIP3 H241222 9.981 2.523 3.933 0.9554 -0.5491 0.3817 28867TIP3 OH241223 7.629 7.679 2.677 -0.1485 0.1543 -0.1238 28867TIP3 H141224 7.559 7.614 2.675 -1.7686 1.7938 0.4856 28867TIP3 H241225 7.710 7.628 2.672 -1.3034 -1.9503 1.3312 28868TIP3 OH241226 3.269 7.955 3.688 -0.6767 0.4641 0.4347 28868TIP3 H141227 3.199 7.905 3.731 -0.3671 -2.1654 -1.7812 28868TIP3 H241228 3.223 8.023 3.638 -1.9510 -1.8363 -1.7936 28869TIP3 OH241229 2.631 11.268 1.890 0.1969 -0.1935 0.2892 28869TIP3 H141230 2.645 11.359 1.863 0.9115 -0.5313 -0.5214 28869TIP3 H241231 2.583 11.229 1.817 -0.7904 -0.2702 0.9792 28870TIP3 OH241232 9.378 0.873 19.664 -0.2097 -0.0775 0.5240 28870TIP3 H141233 9.458 0.824 19.645 -0.6417 -0.9527 0.9324 28870TIP3 H241234 9.404 0.965 19.652 0.4139 -0.4107 -0.9719 28871TIP3 OH241235 6.536 3.857 20.500 0.1974 -0.8532 -0.3894 28871TIP3 H141236 6.608 3.910 20.467 1.9550 -1.5741 1.9965 28871TIP3 H241237 6.482 3.919 20.549 0.7775 -0.7833 0.1749 28872TIP3 OH241238 8.979 1.162 21.841 0.5250 0.4356 0.4227 28872TIP3 H141239 8.884 1.153 21.852 0.7241 0.0745 2.1226 28872TIP3 H241240 8.989 1.230 21.774 -0.9351 0.4541 0.1964 28873TIP3 OH241241 3.067 3.274 1.658 0.4530 0.2411 0.2868 28873TIP3 H141242 3.136 3.284 1.592 0.3074 -1.4084 -0.1588 28873TIP3 H241243 2.989 3.249 1.607 0.4158 -1.3695 1.0746 28874TIP3 OH241244 6.554 0.125 21.156 -0.3329 -0.3913 0.4086 28874TIP3 H141245 6.574 0.160 21.069 -3.7177 0.1624 -0.2775 28874TIP3 H241246 6.488 0.057 21.140 -0.9915 -0.3292 2.5474 28875TIP3 OH241247 8.211 3.815 21.849 -0.2267 0.1128 -0.2721 28875TIP3 H141248 8.190 3.843 21.760 -1.6666 0.4164 0.1406 28875TIP3 H241249 8.159 3.737 21.863 -0.5483 0.4611 0.5390 28876TIP3 OH241250 0.547 11.093 21.873 -0.0739 -0.3219 0.1079 28876TIP3 H141251 0.567 11.114 21.782 0.6392 -2.2837 -0.2425 28876TIP3 H241252 0.565 11.173 21.922 0.1682 0.5595 -1.3806 28877TIP3 OH241253 7.652 10.375 1.261 0.3132 0.2619 0.2819 28877TIP3 H141254 7.602 10.344 1.185 -1.1682 1.1920 0.8394 28877TIP3 H241255 7.603 10.342 1.336 0.4647 1.3062 0.8508 28878TIP3 OH241256 4.051 8.846 3.349 -0.0421 0.5306 0.4668 28878TIP3 H141257 4.140 8.879 3.339 0.1720 -0.0714 0.3238 28878TIP3 H241258 4.047 8.769 3.292 -0.7591 0.7479 0.2140 28879TIP3 OH241259 6.169 5.325 21.461 -0.3721 -0.1645 -0.1393 28879TIP3 H141260 6.146 5.400 21.517 1.1664 0.9545 -0.9154 28879TIP3 H241261 6.247 5.288 21.502 0.3150 0.1938 -1.0997 28880TIP3 OH241262 10.752 4.847 3.051 0.5229 -0.0166 -0.2268 28880TIP3 H141263 10.792 4.782 2.995 2.1797 0.4208 0.3932 28880TIP3 H241264 10.825 4.896 3.088 -0.5817 0.8400 0.9480 28881TIP3 OH241265 4.910 4.057 19.314 -0.0117 0.3528 0.0613 28881TIP3 H141266 4.964 4.009 19.376 -1.7920 -0.8785 0.7271 28881TIP3 H241267 4.902 4.145 19.352 -0.1386 -0.0532 1.0006 28882TIP3 OH241268 10.973 3.275 20.722 0.4510 -0.3259 -0.5300 28882TIP3 H141269 10.902 3.236 20.671 0.3249 -0.4431 -0.2725 28882TIP3 H241270 10.972 3.368 20.699 0.8012 -0.4829 -1.2051 28883TIP3 OH241271 9.120 3.400 0.703 -0.1321 -0.7297 0.0282 28883TIP3 H141272 9.194 3.454 0.676 0.3856 -1.4014 0.0712 28883TIP3 H241273 9.149 3.359 0.784 -1.3972 0.7126 1.2660 28884TIP3 OH241274 4.855 4.364 4.368 0.2587 -0.2099 -0.2495 28884TIP3 H141275 4.784 4.331 4.313 -0.1179 -0.2883 0.2785 28884TIP3 H241276 4.878 4.291 4.425 -0.1211 0.2148 0.4639 28885TIP3 OH241277 10.798 0.583 1.604 0.1003 -0.2483 -0.9746 28885TIP3 H141278 10.769 0.674 1.595 -1.6956 -0.5828 0.5779 28885TIP3 H241279 10.866 0.587 1.672 -0.1655 -0.0869 -0.7130 28886TIP3 OH241280 9.812 8.274 2.495 0.0677 0.7785 0.0037 28886TIP3 H141281 9.808 8.315 2.582 -0.3142 0.0664 0.3316 28886TIP3 H241282 9.902 8.243 2.487 -0.4707 -1.2551 1.1559 28887TIP3 OH241283 8.021 3.623 20.231 0.2828 0.3497 0.1403 28887TIP3 H141284 7.931 3.591 20.225 0.5217 -0.3771 0.2890 28887TIP3 H241285 8.013 3.713 20.263 -0.3685 0.1026 0.6983 28888TIP3 OH241286 7.282 8.523 1.282 -0.2525 -0.1793 -0.2280 28888TIP3 H141287 7.298 8.562 1.368 2.2376 -2.6934 0.6011 28888TIP3 H241288 7.190 8.496 1.286 -0.9215 1.9690 0.6010 28889TIP3 OH241289 4.295 6.154 21.042 -0.1940 0.2952 0.0659 28889TIP3 H141290 4.308 6.209 21.119 1.9059 -1.1989 0.8871 28889TIP3 H241291 4.221 6.098 21.064 -0.0826 0.3910 0.6815 28890TIP3 OH241292 10.238 7.597 19.694 -0.3357 -0.1258 -0.2341 28890TIP3 H141293 10.250 7.678 19.644 -2.4575 1.6798 1.9696 28890TIP3 H241294 10.311 7.595 19.755 -0.0664 -0.0733 -0.5529 28891TIP3 OH241295 10.820 5.645 3.310 0.0163 -0.2453 0.0225 28891TIP3 H141296 10.765 5.682 3.379 0.2904 -0.5662 0.4261 28891TIP3 H241297 10.898 5.701 3.308 -0.1749 0.0082 -0.3121 28892TIP3 OH241298 1.211 1.829 3.022 -0.4142 0.5543 -0.4137 28892TIP3 H141299 1.146 1.835 2.952 -0.6363 1.9764 -0.1127 28892TIP3 H241300 1.204 1.912 3.069 1.2778 0.5395 -0.0627 28893TIP3 OH241301 5.386 4.683 0.774 0.0590 -0.1211 -0.1982 28893TIP3 H141302 5.400 4.687 0.869 0.4880 0.1126 -0.2695 28893TIP3 H241303 5.323 4.753 0.756 0.9731 0.7030 -0.2591 28894TIP3 OH241304 0.293 10.137 21.091 0.3226 -0.5745 0.0757 28894TIP3 H141305 0.283 10.129 20.996 1.2958 -1.9012 0.0604 28894TIP3 H241306 0.383 10.169 21.103 -0.0927 0.4776 0.5445 28895TIP3 OH241307 1.842 8.748 2.014 -0.6829 -0.7953 -0.2948 28895TIP3 H141308 1.838 8.831 1.966 0.9756 -0.6103 -0.1707 28895TIP3 H241309 1.864 8.683 1.948 0.0022 -0.7996 -0.0732 28896TIP3 OH241310 3.425 11.462 1.843 -0.1965 0.7538 -0.3254 28896TIP3 H141311 3.381 11.547 1.851 -0.8475 0.7465 -2.8391 28896TIP3 H241312 3.451 11.440 1.932 -0.6872 3.2217 0.5211 28897TIP3 OH241313 0.596 9.228 21.798 -0.4769 0.3801 0.6339 28897TIP3 H141314 0.669 9.193 21.748 -0.2309 1.8198 -0.0835 28897TIP3 H241315 0.525 9.237 21.734 -0.9298 0.0197 1.0812 28898TIP3 OH241316 0.851 8.658 2.964 -0.3926 0.3860 -0.2896 28898TIP3 H141317 0.940 8.626 2.950 -0.8212 -1.4649 0.8714 28898TIP3 H241318 0.814 8.599 3.029 -1.8292 2.3279 0.7716 28899TIP3 OH241319 9.687 1.582 0.305 -0.2063 -0.4319 0.0891 28899TIP3 H141320 9.694 1.497 0.263 -1.3427 -0.6610 0.3455 28899TIP3 H241321 9.711 1.566 0.396 -1.4126 -0.6978 0.3738 28900TIP3 OH241322 2.476 8.746 22.130 0.0685 0.1332 0.0314 28900TIP3 H141323 2.473 8.842 22.125 -1.3645 0.1552 0.9027 28900TIP3 H241324 2.471 8.727 22.223 -2.9045 -0.8379 -0.2459 28901TIP3 OH241325 7.424 3.638 3.370 -0.3349 -0.3612 0.7296 28901TIP3 H141326 7.431 3.579 3.446 -1.1212 0.5281 1.5195 28901TIP3 H241327 7.454 3.585 3.296 1.6319 -0.8973 1.8295 28902TIP3 OH241328 8.352 6.807 21.334 0.2384 -0.0373 -0.3162 28902TIP3 H141329 8.379 6.726 21.377 0.3032 -0.2883 -0.8308 28902TIP3 H241330 8.403 6.810 21.253 -0.5661 -0.0332 -0.8371 28903TIP3 OH241331 4.791 11.053 19.448 0.6008 -0.0995 -0.5438 28903TIP3 H141332 4.780 11.012 19.534 1.5973 -0.8750 -0.7676 28903TIP3 H241333 4.707 11.096 19.431 0.2875 -0.1843 0.6799 28904TIP3 OH241334 1.878 8.450 22.455 -0.1268 -0.5738 -0.1144 28904TIP3 H141335 1.831 8.466 22.537 -1.3505 -3.2611 -0.1833 28904TIP3 H241336 1.913 8.536 22.430 -1.5656 0.7425 2.0589 28905TIP3 OH241337 3.516 4.801 1.312 0.7269 0.5362 0.1625 28905TIP3 H141338 3.430 4.778 1.276 1.6258 -1.3348 -1.0026 28905TIP3 H241339 3.499 4.824 1.403 -0.7631 -2.1764 0.6774 28906TIP3 OH241340 3.313 4.876 2.213 0.1774 -0.0207 0.1930 28906TIP3 H141341 3.260 4.854 2.136 0.1884 1.0407 -0.1494 28906TIP3 H241342 3.380 4.808 2.216 0.2452 -0.0272 -0.8202 28907TIP3 OH241343 3.226 7.501 20.692 -0.0146 -0.4040 0.4230 28907TIP3 H141344 3.220 7.418 20.739 1.6559 -1.3383 -0.8953 28907TIP3 H241345 3.143 7.545 20.710 -0.2594 -1.5941 2.5231 28908TIP3 OH241346 4.491 7.546 3.823 -0.1183 -0.1944 0.2705 28908TIP3 H141347 4.495 7.465 3.772 -0.1800 0.6537 -1.1362 28908TIP3 H241348 4.453 7.611 3.763 -0.4761 0.7821 1.4977 28909TIP3 OH241349 5.021 6.831 3.517 0.1025 0.1023 0.0629 28909TIP3 H141350 4.969 6.866 3.445 0.0068 1.1710 0.6368 28909TIP3 H241351 5.049 6.908 3.566 -1.2643 -0.6404 2.1596 28910TIP3 OH241352 7.970 6.911 20.378 0.0142 -0.0646 0.2081 28910TIP3 H141353 8.021 6.855 20.437 0.2544 0.7131 0.7538 28910TIP3 H241354 7.880 6.905 20.411 -0.2600 -1.3669 -0.7011 28911TIP3 OH241355 6.480 2.158 1.997 -0.2850 0.0752 0.3314 28911TIP3 H141356 6.513 2.069 2.005 0.9777 0.5161 0.3341 28911TIP3 H241357 6.538 2.199 1.932 -2.1982 0.2819 -1.3206 28912TIP3 OH241358 8.526 9.974 0.166 0.1214 0.2177 -0.6971 28912TIP3 H141359 8.439 9.968 0.127 -0.1271 1.0193 -0.2740 28912TIP3 H241360 8.558 10.061 0.143 0.6469 0.0867 -0.4952 28913TIP3 OH241361 7.371 4.062 1.324 -0.2325 -0.3395 -0.6172 28913TIP3 H141362 7.282 4.032 1.344 0.5647 -2.4294 0.0505 28913TIP3 H241363 7.366 4.089 1.232 -1.6412 -0.0037 -0.4684 28914TIP3 OH241364 9.366 7.095 20.067 -0.4941 -0.0024 -0.3990 28914TIP3 H141365 9.418 7.083 20.147 0.9408 2.8577 -0.7777 28914TIP3 H241366 9.393 7.023 20.010 1.1997 -0.0533 0.3940 28915TIP3 OH241367 0.259 1.892 19.376 0.2735 -0.5073 0.5555 28915TIP3 H141368 0.305 1.901 19.293 -0.3076 -0.0360 0.2837 28915TIP3 H241369 0.329 1.877 19.440 0.9149 1.1061 0.2920 28916TIP3 OH241370 5.328 5.233 0.357 0.1828 0.3706 0.3548 28916TIP3 H141371 5.394 5.172 0.324 0.6798 -0.5236 2.7986 28916TIP3 H241372 5.361 5.319 0.333 1.2237 -0.1528 -0.1550 28917TIP3 OH241373 7.237 10.649 0.426 0.1054 0.3866 1.1095 28917TIP3 H141374 7.210 10.593 0.499 -1.9950 1.8005 1.5233 28917TIP3 H241375 7.230 10.593 0.349 -1.6845 -0.0417 1.5388 28918TIP3 OH241376 5.433 0.637 1.834 -0.3518 -0.1718 -0.0731 28918TIP3 H141377 5.433 0.607 1.925 -0.3526 0.6021 0.1837 28918TIP3 H241378 5.484 0.571 1.788 -0.3048 -0.5425 0.4934 28919TIP3 OH241379 1.223 10.609 20.206 0.4220 0.0144 0.1538 28919TIP3 H141380 1.279 10.534 20.190 -0.4182 -0.5318 -0.2923 28919TIP3 H241381 1.145 10.592 20.154 0.1636 1.1338 0.1521 28920TIP3 OH241382 4.890 4.444 1.659 -0.4676 0.7172 -0.4923 28920TIP3 H141383 4.931 4.363 1.690 -0.6170 0.3340 -1.2748 28920TIP3 H241384 4.832 4.471 1.730 0.2880 0.6492 0.1610 28921TIP3 OH241385 9.745 10.083 20.486 0.4706 0.1551 0.4249 28921TIP3 H141386 9.834 10.092 20.520 0.1385 -0.3198 1.4566 28921TIP3 H241387 9.726 10.167 20.445 1.3663 0.2812 0.2470 28922TIP3 OH241388 10.859 1.209 19.803 -0.3715 -0.5476 -0.2026 28922TIP3 H141389 10.785 1.192 19.862 0.3504 0.8702 1.1848 28922TIP3 H241390 10.832 1.285 19.752 0.7009 1.0038 1.4447 28923TIP3 OH241391 9.643 4.709 3.498 0.2275 -0.4498 -0.1290 28923TIP3 H141392 9.718 4.738 3.446 -0.4165 -0.9245 -1.3557 28923TIP3 H241393 9.571 4.702 3.435 -0.8120 -0.2025 0.9839 28924TIP3 OH241394 9.828 4.319 20.676 0.5925 -0.3143 -0.5533 28924TIP3 H141395 9.751 4.358 20.634 0.3702 -0.7126 -0.5187 28924TIP3 H241396 9.839 4.368 20.757 1.6529 1.1773 -1.5388 28925TIP3 OH241397 4.892 3.366 20.248 -0.0534 -0.3343 -0.1347 28925TIP3 H141398 4.976 3.375 20.204 -0.2844 -0.2169 -0.5514 28925TIP3 H241399 4.911 3.310 20.323 0.0672 -1.6444 -1.1230 28926TIP3 OH241400 2.987 5.047 1.289 0.0644 -0.1416 -0.1082 28926TIP3 H141401 2.936 4.972 1.258 0.9958 -0.1555 -1.7669 28926TIP3 H241402 3.016 5.091 1.208 0.2717 1.5056 0.8111 28927TIP3 OH241403 3.963 11.114 2.146 0.3149 -0.5694 0.0983 28927TIP3 H141404 3.911 11.089 2.222 0.9556 1.9761 1.4962 28927TIP3 H241405 3.911 11.087 2.070 -1.4305 -1.0669 1.4266 28928TIP3 OH241406 6.406 7.842 2.328 -0.3542 -0.4620 -0.0710 28928TIP3 H141407 6.471 7.782 2.291 -1.0946 -0.3129 -1.7203 28928TIP3 H241408 6.406 7.824 2.422 3.2883 0.7261 0.2812 28929TIP3 OH241409 10.174 5.241 2.318 0.3825 -0.2003 -0.4860 28929TIP3 H141410 10.224 5.161 2.304 0.5642 0.1428 -2.0153 28929TIP3 H241411 10.218 5.306 2.264 0.5805 1.0925 1.1746 28930TIP3 OH241412 8.456 2.114 21.035 0.8194 -0.0060 -0.1361 28930TIP3 H141413 8.538 2.163 21.047 0.5021 0.5644 -0.3079 28930TIP3 H241414 8.400 2.172 20.984 0.9843 -1.1423 -1.7011 28931TIP3 OH241415 8.069 8.436 2.738 -0.2522 0.1056 -0.4894 28931TIP3 H141416 8.063 8.530 2.751 -1.0105 -0.0826 0.7457 28931TIP3 H241417 8.118 8.404 2.813 -1.4602 -0.6468 0.0204 28932TIP3 OH241418 2.051 2.566 2.340 -0.4463 -0.0523 -0.2090 28932TIP3 H141419 2.003 2.623 2.280 0.5185 1.0807 0.0446 28932TIP3 H241420 2.140 2.565 2.306 0.0924 0.4986 1.1078 28933TIP3 OH241421 2.978 8.765 21.532 0.3742 -0.3990 0.2108 28933TIP3 H141422 2.892 8.759 21.572 -0.1942 2.1347 -0.4638 28933TIP3 H241423 2.984 8.687 21.477 -0.6251 -1.6496 1.8115 28934TIP3 OH241424 0.348 8.112 20.037 -0.2822 0.2500 0.0880 28934TIP3 H141425 0.327 8.108 19.944 -1.0837 3.4443 -0.0006 28934TIP3 H241426 0.264 8.098 20.081 0.1993 -1.8908 0.4370 28935TIP3 OH241427 1.373 6.662 2.102 0.2294 0.0719 0.4082 28935TIP3 H141428 1.332 6.587 2.061 -0.0014 0.8250 -0.7839 28935TIP3 H241429 1.424 6.625 2.175 -0.0661 -1.1909 -0.0046 28936TIP3 OH241430 4.330 8.344 3.551 0.2308 0.0370 -0.5243 28936TIP3 H141431 4.260 8.410 3.554 -1.4227 -1.6244 -0.4157 28936TIP3 H241432 4.289 8.265 3.586 2.1203 -1.0847 -0.7225 28937TIP3 OH241433 3.340 6.748 21.628 0.1289 0.5793 1.1584 28937TIP3 H141434 3.272 6.681 21.626 -0.1915 0.8819 -1.7982 28937TIP3 H241435 3.297 6.827 21.596 2.2581 0.1876 -3.4306 28938TIP3 OH241436 11.253 2.638 1.653 0.0008 -0.7605 -0.1019 28938TIP3 H141437 11.217 2.671 1.571 1.5594 2.0741 0.2215 28938TIP3 H241438 11.180 2.643 1.715 -0.2488 0.6844 -0.4671 28939TIP3 OH241439 3.475 6.000 22.098 0.1474 -0.3663 -0.3113 28939TIP3 H141440 3.462 6.091 22.074 2.3961 0.0265 -0.1872 28939TIP3 H241441 3.403 5.954 22.055 -0.7835 1.3822 -0.7206 28940TIP3 OH241442 4.328 3.808 22.460 0.3073 0.0797 0.0097 28940TIP3 H141443 4.306 3.715 22.459 -0.4835 0.2287 1.2686 28940TIP3 H241444 4.252 3.851 22.420 0.4778 0.2066 -0.1747 28941TIP3 OH241445 3.316 8.132 3.331 -0.3128 0.1377 0.5944 28941TIP3 H141446 3.321 8.221 3.296 -1.0809 -0.7637 -2.0420 28941TIP3 H241447 3.405 8.097 3.322 0.0863 0.7358 2.0206 28942TIP3 OH241448 3.922 0.574 2.255 -0.2655 -0.0675 0.2013 28942TIP3 H141449 3.900 0.547 2.344 -0.0957 1.3501 0.6995 28942TIP3 H241450 3.959 0.496 2.214 0.3312 -0.5430 1.6089 28943TIP3 OH241451 11.407 1.567 22.091 -0.1534 -0.0032 0.0163 28943TIP3 H141452 11.367 1.531 22.012 1.4314 -0.7591 -0.4960 28943TIP3 H241453 11.340 1.559 22.159 -0.5625 -2.1556 -0.5594 28944TIP3 OH241454 6.232 7.015 0.793 0.2878 -1.0082 0.8560 28944TIP3 H141455 6.152 6.995 0.744 0.9233 -1.6534 0.0644 28944TIP3 H241456 6.222 7.107 0.819 0.5731 -0.1696 -1.7408 28945TIP3 OH241457 7.234 4.742 19.797 -0.5837 -0.2138 0.6738 28945TIP3 H141458 7.270 4.673 19.853 0.2491 -1.5266 -1.3578 28945TIP3 H241459 7.139 4.737 19.809 -0.4294 -0.5886 1.7906 28946TIP3 OH241460 9.666 1.429 2.758 -0.6784 0.0005 -0.2984 28946TIP3 H141461 9.651 1.515 2.798 -0.2848 -0.8287 1.7930 28946TIP3 H241462 9.745 1.441 2.705 -1.4200 1.2447 -1.1829 28947TIP3 OH241463 9.959 4.797 2.065 -0.7404 -0.4893 0.0629 28947TIP3 H141464 9.880 4.791 2.010 -0.2364 -2.4013 -0.5314 28947TIP3 H241465 10.030 4.812 2.003 -0.4399 -0.4252 0.4241 28948TIP3 OH241466 7.895 5.476 1.270 0.2420 0.2062 0.7715 28948TIP3 H141467 7.809 5.516 1.259 -0.4900 -1.4710 0.1245 28948TIP3 H241468 7.951 5.522 1.207 -1.0556 -1.0492 -1.4432 28949TIP3 OH241469 6.428 6.664 21.546 0.0408 0.2633 -0.2405 28949TIP3 H141470 6.338 6.636 21.526 -0.6360 1.4468 1.0116 28949TIP3 H241471 6.429 6.757 21.525 1.4874 -0.0619 -1.8022 28950TIP3 OH241472 7.317 5.375 22.052 -0.8401 -0.0656 -0.2632 28950TIP3 H141473 7.339 5.463 22.083 1.2252 -0.3748 -0.7190 28950TIP3 H241474 7.326 5.381 21.957 -0.1074 -0.8872 -0.2562 28951TIP3 OH241475 2.628 9.815 1.805 0.8920 -0.1038 -0.6935 28951TIP3 H141476 2.641 9.832 1.712 -0.6223 1.3935 -0.6915 28951TIP3 H241477 2.577 9.890 1.836 0.8447 -0.8673 1.2147 28952TIP3 OH241478 1.892 3.507 19.287 0.0635 0.1506 -0.0381 28952TIP3 H141479 1.921 3.429 19.335 -0.6561 -0.0653 0.0582 28952TIP3 H241480 1.863 3.473 19.203 -3.3929 -0.2096 1.1557 28953TIP3 OH241481 10.981 10.948 22.441 0.1787 -0.5378 -0.1873 28953TIP3 H141482 10.996 10.856 22.462 1.1458 -0.5230 -0.7171 28953TIP3 H241483 11.064 10.991 22.462 -0.4770 0.3430 0.6883 28954TIP3 OH241484 0.602 7.170 2.331 -0.4020 -0.0549 0.1332 28954TIP3 H141485 0.586 7.192 2.239 1.4758 -1.6853 -0.6768 28954TIP3 H241486 0.570 7.080 2.340 -1.9787 0.5894 1.5478 28955TIP3 OH241487 1.289 5.000 20.836 -0.5784 -0.4045 0.2237 28955TIP3 H141488 1.322 5.055 20.907 -0.1902 0.5872 -0.6910 28955TIP3 H241489 1.261 5.062 20.768 -0.7032 -1.3219 -0.5894 28956TIP3 OH241490 5.019 4.209 1.732 0.0423 0.6298 -0.2695 28956TIP3 H141491 4.928 4.187 1.749 -0.1635 -0.5178 -2.4592 28956TIP3 H241492 5.062 4.125 1.720 1.0852 1.1993 -0.6262 28957TIP3 OH241493 2.621 7.306 21.322 -0.0873 -0.3465 0.5342 28957TIP3 H141494 2.602 7.362 21.397 0.3059 -0.5992 0.8236 28957TIP3 H241495 2.534 7.277 21.291 -0.2706 0.1299 0.6013 28958TIP3 OH241496 5.633 4.689 20.719 -0.2827 -0.1809 -0.5054 28958TIP3 H141497 5.658 4.658 20.806 -2.8239 0.4479 0.5521 28958TIP3 H241498 5.700 4.753 20.696 0.9428 -1.0259 0.5632 28959TIP3 OH241499 6.599 8.562 2.590 -0.0900 -0.5146 0.6451 28959TIP3 H141500 6.547 8.535 2.515 -0.8048 0.6269 0.6974 28959TIP3 H241501 6.683 8.517 2.580 -0.4790 -1.0233 -0.3791 28960TIP3 OH241502 2.767 2.696 2.280 -0.4681 -0.0818 0.0126 28960TIP3 H141503 2.796 2.765 2.221 0.1876 0.1833 0.6212 28960TIP3 H241504 2.716 2.742 2.347 0.0861 -0.1459 0.4975 28961TIP3 OH241505 11.048 6.460 19.658 0.1143 0.0638 -0.0200 28961TIP3 H141506 10.991 6.386 19.636 2.2460 -1.5421 -0.4746 28961TIP3 H241507 11.068 6.499 19.573 0.3056 0.1434 0.0630 28962TIP3 OH241508 0.543 9.314 21.065 -0.0556 0.3389 0.1719 28962TIP3 H141509 0.456 9.277 21.081 -0.0082 0.2972 0.3351 28962TIP3 H241510 0.604 9.248 21.098 0.0518 0.1064 -0.4882 28963TIP3 OH241511 3.919 2.155 2.797 0.3934 0.1956 0.1208 28963TIP3 H141512 3.938 2.068 2.832 -2.8414 -0.5088 0.3796 28963TIP3 H241513 3.840 2.144 2.744 0.0507 2.9232 -0.1016 28964TIP3 OH241514 8.654 5.164 2.991 -0.1768 0.2082 0.3684 28964TIP3 H141515 8.729 5.122 2.948 0.8917 2.2771 0.1016 28964TIP3 H241516 8.619 5.224 2.926 0.0886 1.7687 1.6108 28965TIP3 OH241517 0.406 8.597 2.387 1.0574 -0.4196 -0.0447 28965TIP3 H141518 0.398 8.633 2.298 -0.9507 -0.8300 -0.0795 28965TIP3 H241519 0.499 8.574 2.395 1.4457 0.3507 -1.7401 28966TIP3 OH241520 8.170 1.064 20.742 0.4983 0.3606 -0.0359 28966TIP3 H141521 8.179 1.082 20.836 -1.7017 0.0621 0.2697 28966TIP3 H241522 8.228 1.128 20.700 3.4965 -1.0796 1.5382 28967TIP3 OH241523 5.820 7.910 18.568 0.4318 -0.4008 -0.7461 28967TIP3 H141524 5.898 7.954 18.534 0.8684 -0.1370 0.5437 28967TIP3 H241525 5.785 7.971 18.633 -0.7310 -0.6221 -1.1471 28968TIP3 OH241526 1.162 0.497 2.165 -0.5639 -0.2806 -0.0239 28968TIP3 H141527 1.192 0.533 2.082 1.2678 1.3345 1.2478 28968TIP3 H241528 1.079 0.455 2.144 0.0035 -0.2593 -2.7229 28969TIP3 OH241529 7.631 8.392 19.502 0.0136 0.6863 -1.1897 28969TIP3 H141530 7.552 8.380 19.555 0.2102 0.6766 -0.8980 28969TIP3 H241531 7.631 8.486 19.481 1.8785 1.5204 1.9488 28970TIP3 OH241532 2.321 4.088 20.312 -0.0995 0.4382 0.5065 28970TIP3 H141533 2.265 4.164 20.297 -0.9161 -0.3537 -0.6235 28970TIP3 H241534 2.317 4.073 20.406 -2.7996 -0.3372 0.3448 28971TIP3 OH241535 4.286 7.328 2.373 -0.2025 0.4568 0.3693 28971TIP3 H141536 4.297 7.423 2.380 1.0182 0.4209 -0.6881 28971TIP3 H241537 4.331 7.305 2.291 -1.3862 -0.8940 0.0694 28972TIP3 OH241538 3.561 6.982 2.013 0.0374 0.0922 0.0647 28972TIP3 H141539 3.614 6.938 1.947 0.6104 1.4479 -0.4023 28972TIP3 H241540 3.509 7.047 1.965 -0.0911 0.5873 0.8444 28973TIP3 OH241541 7.578 5.921 2.635 0.2144 -0.5152 0.0090 28973TIP3 H141542 7.672 5.913 2.618 0.9110 1.6501 2.2350 28973TIP3 H241543 7.545 5.971 2.560 0.6953 -1.7685 -1.0667 28974TIP3 OH241544 7.928 7.753 0.149 0.3287 -0.2747 -0.2966 28974TIP3 H141545 7.950 7.836 0.107 0.1976 0.1451 0.4522 28974TIP3 H241546 7.991 7.746 0.222 -0.0614 -0.5308 0.0189 28975TIP3 OH241547 10.543 3.936 20.157 -0.1117 0.2001 -0.4235 28975TIP3 H141548 10.583 3.977 20.234 -1.1720 2.5171 -1.0117 28975TIP3 H241549 10.463 3.895 20.190 -1.0671 1.9933 -0.3317 28976TIP3 OH241550 9.792 7.867 22.296 0.2442 -0.0614 -0.3025 28976TIP3 H141551 9.882 7.899 22.299 0.0753 0.4573 -0.6170 28976TIP3 H241552 9.773 7.856 22.203 -0.4536 1.1229 -0.3259 28977TIP3 OH241553 5.671 8.420 22.508 -0.1178 -1.3100 -0.1182 28977TIP3 H141554 5.737 8.431 22.577 -0.4133 -0.0142 -0.0247 28977TIP3 H241555 5.684 8.330 22.478 1.4568 -1.2045 0.1468 28978TIP3 OH241556 6.825 5.565 21.147 -0.2205 -0.0070 -0.2127 28978TIP3 H141557 6.917 5.543 21.133 -0.5110 -0.2259 -1.9671 28978TIP3 H241558 6.796 5.602 21.064 -2.2174 -1.7084 -0.3448 28979TIP3 OH241559 7.285 3.286 1.915 -0.0383 -0.6063 0.4808 28979TIP3 H141560 7.202 3.331 1.902 0.4659 0.0555 -0.6029 28979TIP3 H241561 7.298 3.235 1.835 1.6733 1.1127 -0.4282 28980TIP3 OH241562 4.522 3.060 1.406 0.5168 0.2523 0.1305 28980TIP3 H141563 4.555 3.032 1.321 0.5940 3.0627 -0.8847 28980TIP3 H241564 4.438 3.015 1.414 0.4964 -0.0700 -1.4436 28981TIP3 OH241565 8.643 5.852 0.577 0.0219 -0.0958 0.0787 28981TIP3 H141566 8.653 5.863 0.483 -0.6010 1.0795 0.1380 28981TIP3 H241567 8.732 5.864 0.612 0.2947 -0.7692 -0.3646 28982TIP3 OH241568 9.718 4.746 2.833 0.7203 -0.0055 -0.8503 28982TIP3 H141569 9.755 4.668 2.793 0.0793 -0.6619 -0.1832 28982TIP3 H241570 9.638 4.764 2.783 -0.0512 -0.7948 0.0642 28983TIP3 OH241571 8.342 4.903 19.216 0.3847 0.2244 0.6603 28983TIP3 H141572 8.341 4.847 19.138 -0.3307 -0.7233 1.3338 28983TIP3 H241573 8.261 4.953 19.211 1.2020 1.5476 -0.1472 28984TIP3 OH241574 3.473 6.252 3.673 -0.0432 0.0945 -0.2854 28984TIP3 H141575 3.530 6.193 3.624 -2.3711 -1.8977 -0.7612 28984TIP3 H241576 3.466 6.212 3.760 -0.6501 0.3621 -0.2088 28985TIP3 OH241577 9.514 3.532 2.079 -0.1982 0.2734 0.6703 28985TIP3 H141578 9.533 3.447 2.119 0.4390 -0.1199 -0.4228 28985TIP3 H241579 9.563 3.531 1.997 -1.2042 1.1919 0.0365 28986TIP3 OH241580 3.325 6.410 20.297 0.2000 -0.6410 -0.0165 28986TIP3 H141581 3.254 6.366 20.343 0.1708 -0.7625 -0.1756 28986TIP3 H241582 3.400 6.405 20.356 1.0485 -3.4848 -1.1726 28987TIP3 OH241583 1.826 10.995 2.474 -0.0513 -0.2824 -0.2541 28987TIP3 H141584 1.753 10.963 2.422 -0.0937 -0.8240 0.1292 28987TIP3 H241585 1.804 11.086 2.493 -0.9335 -0.6157 0.3780 28988TIP3 OH241586 11.213 9.997 0.882 0.1816 0.2111 -0.1037 28988TIP3 H141587 11.235 9.958 0.966 1.2916 -0.2659 -0.6088 28988TIP3 H241588 11.288 10.051 0.860 -1.5950 3.4221 0.9698 28989TIP3 OH241589 1.071 7.291 2.082 -0.0057 0.6209 0.1296 28989TIP3 H141590 1.045 7.235 2.155 0.2495 -0.2966 -0.4664 28989TIP3 H241591 1.146 7.246 2.043 1.0348 2.0334 0.4007 28990TIP3 OH241592 3.034 10.090 2.741 -1.0204 -0.5287 -0.3824 28990TIP3 H141593 3.026 10.178 2.703 0.3859 0.2256 0.9619 28990TIP3 H241594 2.977 10.092 2.818 -1.2280 -0.9046 -0.5249 28991TIP3 OH241595 11.367 11.560 3.433 -0.2234 -0.5407 0.5662 28991TIP3 H141596 11.389 11.538 3.524 2.3158 -0.8592 -0.0679 28991TIP3 H241597 11.307 11.490 3.406 -1.7030 0.0120 2.1915 28992TIP3 OH241598 10.979 6.175 2.521 0.6440 0.4200 0.3603 28992TIP3 H141599 11.064 6.204 2.555 -0.1347 1.6448 1.3409 28992TIP3 H241600 10.946 6.250 2.471 1.2718 -0.9556 -2.3207 28993TIP3 OH241601 2.922 10.363 19.675 0.5572 0.1266 0.8685 28993TIP3 H141602 2.876 10.279 19.673 0.9941 -0.1090 0.7315 28993TIP3 H241603 2.919 10.389 19.767 0.4714 -0.0671 0.9220 28994TIP3 OH241604 4.594 7.660 2.951 0.0124 -0.0677 -0.3571 28994TIP3 H141605 4.598 7.724 3.022 -0.7998 -0.4987 0.0942 28994TIP3 H241606 4.589 7.713 2.872 -2.3623 0.4899 0.0946 28995TIP3 OH241607 3.909 7.390 4.154 1.0023 -0.1929 -0.1977 28995TIP3 H141608 3.827 7.352 4.187 0.1969 0.7864 -1.0178 28995TIP3 H241609 3.977 7.349 4.207 -0.0844 -0.3689 1.1235 28996TIP3 OH241610 0.464 0.639 3.573 0.4312 0.9917 0.5390 28996TIP3 H141611 0.524 0.564 3.573 -0.3325 0.3416 -0.5961 28996TIP3 H241612 0.511 0.708 3.526 1.1586 1.2610 1.6325 28997TIP3 OH241613 3.072 6.814 19.688 0.0749 -0.0646 -0.2249 28997TIP3 H141614 2.994 6.765 19.659 -0.4784 0.9276 -0.4727 28997TIP3 H241615 3.120 6.753 19.743 -0.0578 -1.2341 -1.3654 28998TIP3 OH241616 1.060 4.746 21.377 0.0581 -0.0043 0.4918 28998TIP3 H141617 1.002 4.799 21.322 -0.5051 0.5736 1.6244 28998TIP3 H241618 1.030 4.656 21.363 -1.6732 0.3431 1.6604 28999TIP3 OH241619 8.694 4.102 2.381 0.5342 0.3215 -0.0065 28999TIP3 H141620 8.674 4.009 2.369 1.3762 0.1776 -0.3268 28999TIP3 H241621 8.706 4.135 2.292 1.4014 0.4649 0.1533 29000TIP3 OH241622 5.502 7.903 2.112 -0.5709 -0.2231 -0.2779 29000TIP3 H141623 5.549 7.832 2.068 -0.4583 0.2341 -0.9197 29000TIP3 H241624 5.571 7.958 2.149 -0.5446 0.7528 -1.6993 29001TIP3 OH241625 3.921 5.572 20.884 0.2079 -0.4581 0.5989 29001TIP3 H141626 3.926 5.481 20.914 -1.4262 -0.9862 -0.5698 29001TIP3 H241627 3.831 5.599 20.904 0.4675 0.6923 0.3062 29002TIP3 OH241628 3.035 5.698 4.211 -0.6824 0.2969 -0.1296 29002TIP3 H141629 3.037 5.733 4.122 -0.0320 1.0267 0.1562 29002TIP3 H241630 3.014 5.605 4.200 2.2482 -0.3389 -1.3056 29003TIP3 OH241631 2.509 0.474 21.940 -0.1122 -0.2159 0.6133 29003TIP3 H141632 2.520 0.550 21.998 -0.9537 -0.4743 1.1297 29003TIP3 H241633 2.596 0.435 21.934 0.2186 0.4806 0.7731 29004TIP3 OH241634 10.950 2.955 20.028 0.3027 0.1066 0.5228 29004TIP3 H141635 10.980 2.885 19.970 -0.5871 0.7654 -0.8143 29004TIP3 H241636 10.855 2.944 20.031 0.4319 -0.9404 3.3057 29005TIP3 OH241637 6.038 0.022 3.087 0.0726 -0.5478 0.1096 29005TIP3 H141638 5.991 0.009 3.005 -1.7415 -2.0757 1.3100 29005TIP3 H241639 6.127 -0.008 3.068 -0.4273 -1.3058 -1.1669 29006TIP3 OH241640 0.007 6.551 0.993 0.3625 0.2686 -0.3263 29006TIP3 H141641 0.067 6.557 1.067 1.4717 -2.0989 -0.9199 29006TIP3 H241642 -0.004 6.641 0.963 1.5069 1.0405 1.4548 29007TIP3 OH241643 1.976 6.179 19.894 -0.4833 -0.2536 -0.3045 29007TIP3 H141644 1.991 6.265 19.934 -0.2102 -0.5600 0.2604 29007TIP3 H241645 1.944 6.125 19.966 -0.4917 -0.6707 -0.6233 29008TIP3 OH241646 9.747 8.705 19.565 -0.1498 -0.2494 -0.3237 29008TIP3 H141647 9.751 8.631 19.627 0.4251 -0.1115 -0.1957 29008TIP3 H241648 9.829 8.701 19.517 0.5067 1.1162 0.6150 29009TIP3 OH241649 2.030 10.365 20.167 0.0528 0.0254 0.1636 29009TIP3 H141650 1.952 10.310 20.173 -0.8978 1.0034 -2.1159 29009TIP3 H241651 2.102 10.302 20.156 -0.8583 -0.8492 -1.1367 29010TIP3 OH241652 8.145 10.373 21.472 0.4308 -0.2778 -0.3282 29010TIP3 H141653 8.124 10.452 21.422 -1.4445 0.2215 1.1471 29010TIP3 H241654 8.060 10.335 21.494 1.2564 -1.6826 0.6168 29011TIP3 OH241655 7.898 7.748 21.939 0.4619 0.1414 0.2738 29011TIP3 H141656 7.918 7.806 21.866 0.3020 1.2574 1.0776 29011TIP3 H241657 7.808 7.719 21.923 0.6920 -0.2368 -0.3562 29012TIP3 OH241658 6.915 7.662 3.780 0.0516 0.4609 -0.5145 29012TIP3 H141659 6.975 7.622 3.717 1.2069 -0.1328 0.8891 29012TIP3 H241660 6.967 7.732 3.820 -0.1805 -0.0317 0.6977 29013TIP3 OH241661 8.518 2.234 19.095 0.1317 0.3581 -0.2860 29013TIP3 H141662 8.434 2.196 19.069 -1.2535 1.3279 2.4142 29013TIP3 H241663 8.524 2.316 19.047 -0.5014 0.3348 -0.4060 29014TIP3 OH241664 6.689 7.147 21.239 0.5942 -0.1092 0.6408 29014TIP3 H141665 6.729 7.231 21.216 1.3442 -0.0785 1.9429 29014TIP3 H241666 6.666 7.155 21.332 -2.0380 -0.3219 0.0919 29015TIP3 OH241667 11.333 7.705 1.650 0.6750 0.0424 -0.4910 29015TIP3 H141668 11.316 7.732 1.560 0.1868 -0.9500 -0.7050 29015TIP3 H241669 11.267 7.638 1.668 0.7288 0.2672 0.6288 29016TIP3 OH241670 0.083 9.199 20.537 -0.1152 0.1884 0.2421 29016TIP3 H141671 0.131 9.262 20.484 -1.5762 1.0310 -0.1239 29016TIP3 H241672 0.085 9.118 20.486 -1.2350 0.9012 -1.0024 29017TIP3 OH241673 10.235 1.716 2.916 -0.3540 -0.1918 0.4454 29017TIP3 H141674 10.223 1.672 3.001 -1.3568 0.7697 0.8240 29017TIP3 H241675 10.277 1.799 2.939 2.4841 -1.2877 -0.3587 29018TIP3 OH241676 2.452 3.196 2.271 -0.2849 0.0197 -0.0103 29018TIP3 H141677 2.402 3.168 2.348 -1.2895 0.0398 -0.6442 29018TIP3 H241678 2.490 3.280 2.297 1.0398 -0.8822 1.1596 29019TIP3 OH241679 4.076 3.943 2.661 0.3693 -0.5753 -0.3230 29019TIP3 H141680 4.164 3.917 2.634 0.1364 -1.7735 -0.0026 29019TIP3 H241681 4.023 3.933 2.583 0.7064 1.3272 -0.8550 29020TIP3 OH241682 7.245 8.930 1.264 -0.8118 0.3586 -0.1739 29020TIP3 H141683 7.154 8.903 1.250 -0.7929 -0.1949 0.7133 29020TIP3 H241684 7.239 9.023 1.284 -1.2561 0.1689 0.6033 29021TIP3 OH241685 1.702 0.239 18.915 0.4488 -0.3251 -0.1819 29021TIP3 H141686 1.611 0.216 18.895 0.1355 0.9035 -0.2369 29021TIP3 H241687 1.717 0.320 18.867 1.7818 -0.8203 -0.6564 29022TIP3 OH241688 0.343 6.774 20.620 -0.0432 0.4951 -0.2279 29022TIP3 H141689 0.341 6.822 20.538 1.3360 -0.5601 -0.9177 29022TIP3 H241690 0.434 6.745 20.629 -0.3558 -0.1064 1.2549 29023TIP3 OH241691 0.558 0.387 0.089 0.6852 -0.0296 -0.5167 29023TIP3 H141692 0.578 0.454 0.023 -1.2734 0.4769 -0.6818 29023TIP3 H241693 0.611 0.312 0.064 -0.3193 -0.0160 -3.0139 29024TIP3 OH241694 2.785 8.787 0.204 -0.5200 -0.5789 -0.1534 29024TIP3 H141695 2.786 8.691 0.195 -0.7592 -0.8984 2.3164 29024TIP3 H241696 2.699 8.805 0.242 0.4043 0.3032 1.6417 29025TIP3 OH241697 11.406 10.009 3.857 0.2941 0.4198 -0.0938 29025TIP3 H141698 11.347 10.081 3.881 -1.3463 -1.1774 0.9598 29025TIP3 H241699 11.347 9.934 3.843 2.0984 -1.4362 1.6456 29026TIP3 OH241700 2.605 3.694 1.733 -0.5339 -0.3011 -0.0070 29026TIP3 H141701 2.562 3.749 1.667 0.2823 2.1426 1.3509 29026TIP3 H241702 2.693 3.678 1.698 -0.1566 0.8577 0.3507 29027TIP3 OH241703 10.045 9.277 1.559 -0.9420 -0.0496 0.3318 29027TIP3 H141704 10.031 9.346 1.624 -1.6602 -0.1298 0.2666 29027TIP3 H241705 10.064 9.323 1.478 -1.4647 0.0702 0.2782 29028TIP3 OH241706 4.000 7.404 1.296 -0.5965 -0.4092 0.6347 29028TIP3 H141707 4.060 7.382 1.368 0.1942 -0.2246 0.0437 29028TIP3 H241708 4.049 7.467 1.243 -0.9345 -0.9974 -0.3878 29029TIP3 OH241709 3.890 8.008 3.613 0.1959 0.1969 0.2127 29029TIP3 H141710 3.860 7.950 3.683 -1.8852 0.9593 0.0316 29029TIP3 H241711 3.905 7.950 3.538 0.3991 -0.3718 0.6869 29030TIP3 OH241712 6.640 5.407 20.384 -0.0132 1.0315 -0.0830 29030TIP3 H141713 6.642 5.457 20.466 -0.4263 2.4115 -0.8905 29030TIP3 H241714 6.575 5.452 20.330 -0.5962 -0.5576 -0.7509 29031TIP3 OH241715 7.103 7.211 1.094 0.0625 -0.1308 -0.0552 29031TIP3 H141716 7.039 7.256 1.039 1.0823 1.4234 -0.0611 29031TIP3 H241717 7.061 7.129 1.118 -1.9838 0.8748 0.0612 29032TIP3 OH241718 7.280 5.917 22.255 0.3754 -0.0448 -0.1091 29032TIP3 H141719 7.309 5.902 22.345 0.2001 -1.0893 -0.2099 29032TIP3 H241720 7.187 5.893 22.255 0.5933 -0.9564 -0.7584 29033TIP3 OH241721 10.909 6.533 21.847 0.1496 0.2926 -0.7291 29033TIP3 H141722 10.943 6.593 21.780 0.5936 0.4854 -0.3340 29033TIP3 H241723 10.833 6.578 21.883 0.8909 0.9465 0.0582 29034TIP3 OH241724 10.219 6.635 3.052 -0.4383 -0.4174 0.7578 29034TIP3 H141725 10.178 6.553 3.023 -0.8169 0.0756 -0.1627 29034TIP3 H241726 10.303 6.639 3.006 -1.0295 0.3568 -0.3105 29035TIP3 OH241727 1.747 2.571 3.880 0.0341 0.7742 0.4338 29035TIP3 H141728 1.836 2.580 3.914 -0.1327 1.4040 0.7156 29035TIP3 H241729 1.729 2.654 3.836 -1.0215 1.3216 1.8430 29036TIP3 OH241730 3.823 5.684 1.387 0.1322 0.7161 1.0378 29036TIP3 H141731 3.825 5.656 1.295 -0.2873 0.4075 1.1197 29036TIP3 H241732 3.768 5.762 1.387 2.2606 2.2961 0.6205 29037TIP3 OH241733 9.158 3.378 19.564 -0.1523 -0.7609 -0.6101 29037TIP3 H141734 9.098 3.444 19.529 0.1635 0.7241 1.4628 29037TIP3 H241735 9.245 3.418 19.559 0.2373 -1.5767 -0.5930 29038TIP3 OH241736 7.004 8.005 1.623 -0.9153 -0.0579 0.5179 29038TIP3 H141737 7.024 8.075 1.562 -0.9222 0.2432 0.8555 29038TIP3 H241738 6.931 7.957 1.583 -0.5506 -0.2039 0.0290 29039TIP3 OH241739 11.052 5.673 19.808 -0.4448 -0.0641 0.2788 29039TIP3 H141740 10.960 5.647 19.811 -0.5045 0.0586 -0.3765 29039TIP3 H241741 11.069 5.688 19.715 0.0912 0.4527 0.4627 29040TIP3 OH241742 7.082 0.738 21.374 0.1550 -0.6051 0.4459 29040TIP3 H141743 7.012 0.772 21.318 0.4394 1.6463 1.3403 29040TIP3 H241744 7.038 0.679 21.435 -0.7155 -0.3669 0.0591 29041TIP3 OH241745 5.568 10.014 21.040 0.4416 -0.0594 -0.3358 29041TIP3 H141746 5.617 10.047 21.115 0.6194 -1.0934 0.0208 29041TIP3 H241747 5.488 9.978 21.078 -0.3825 1.1608 -0.8631 29042TIP3 OH241748 2.039 5.582 19.260 0.2344 -0.1916 0.6145 29042TIP3 H141749 2.077 5.581 19.348 0.2811 -0.9815 0.5930 29042TIP3 H241750 2.063 5.667 19.225 2.1835 -0.7488 0.5242 29043TIP3 OH241751 1.047 8.502 3.664 0.1758 -0.6861 0.0080 29043TIP3 H141752 0.954 8.480 3.655 -0.0194 -0.4827 1.3658 29043TIP3 H241753 1.058 8.523 3.757 0.7911 2.8572 -0.7373 29044TIP3 OH241754 0.470 8.063 1.313 0.3105 0.6747 0.3366 29044TIP3 H141755 0.491 7.971 1.300 -0.3888 0.3912 1.1025 29044TIP3 H241756 0.527 8.092 1.384 -0.3846 0.4717 0.9864 29045TIP3 OH241757 8.297 2.918 21.298 -0.1244 -0.7684 -0.2833 29045TIP3 H141758 8.234 2.899 21.368 0.0029 0.1246 0.0908 29045TIP3 H241759 8.316 3.011 21.308 -1.3718 -0.2012 -2.5802 29046TIP3 OH241760 7.696 4.081 2.784 0.2318 -0.0756 -0.0815 29046TIP3 H141761 7.681 4.022 2.710 0.3575 -1.1916 0.7675 29046TIP3 H241762 7.721 4.164 2.743 2.0471 -1.1366 -1.2778 29047TIP3 OH241763 11.164 6.567 21.096 0.2960 -0.9335 0.2433 29047TIP3 H141764 11.148 6.552 21.189 -0.8552 3.9551 1.1102 29047TIP3 H241765 11.249 6.610 21.093 0.8108 -1.9883 -1.1450 29048TIP3 OH241766 9.314 4.859 22.482 -0.0504 -0.0467 0.6167 29048TIP3 H141767 9.293 4.791 22.418 0.7500 2.0495 -2.0686 29048TIP3 H241768 9.231 4.873 22.529 -1.9210 0.9329 -2.6550 29049TIP3 OH241769 4.446 6.937 22.382 0.0767 -0.4432 -0.2523 29049TIP3 H141770 4.366 6.962 22.335 0.8762 0.9032 -0.9616 29049TIP3 H241771 4.512 6.927 22.313 0.6365 -1.0374 0.3660 29050TIP3 OH241772 2.922 2.391 1.537 -0.1134 0.5042 0.1597 29050TIP3 H141773 3.005 2.436 1.526 -0.1053 0.6538 0.7968 29050TIP3 H241774 2.868 2.420 1.462 -0.7062 2.9091 1.4215 29051TIP3 OH241775 10.374 3.509 19.966 0.2560 -0.5597 0.3780 29051TIP3 H141776 10.432 3.540 19.896 -1.1644 1.8288 0.1334 29051TIP3 H241777 10.305 3.461 19.920 -1.1335 1.7172 -0.0669 29052TIP3 OH241778 7.647 10.670 20.686 0.1184 -0.2905 0.1847 29052TIP3 H141779 7.617 10.732 20.752 -0.1210 0.9389 -1.0498 29052TIP3 H241780 7.637 10.584 20.728 -0.6992 0.4049 1.4737 29053TIP3 OH241781 5.141 3.529 20.191 0.1548 0.3648 0.1276 29053TIP3 H141782 5.196 3.512 20.114 -2.0014 -1.4926 -1.1307 29053TIP3 H241783 5.168 3.461 20.254 -0.7169 -0.6380 -0.5432 29054TIP3 OH241784 10.238 5.166 20.591 -0.3180 0.2484 -0.0843 29054TIP3 H141785 10.266 5.203 20.674 -0.0498 -0.7870 0.3048 29054TIP3 H241786 10.205 5.240 20.541 0.9528 1.1326 0.3472 29055TIP3 OH241787 9.833 7.669 1.457 0.1842 0.1497 -0.1841 29055TIP3 H141788 9.859 7.750 1.500 0.0253 -0.1428 0.4879 29055TIP3 H241789 9.903 7.651 1.395 0.7419 0.2634 0.3946 29056TIP3 OH241790 4.995 2.526 3.427 0.5386 -0.0705 -0.5273 29056TIP3 H141791 4.934 2.536 3.354 0.7942 2.2560 -0.4904 29056TIP3 H241792 4.971 2.596 3.488 0.5502 -1.7217 1.5052 29057TIP3 OH241793 3.583 5.283 0.387 0.1994 -0.1329 -0.2244 29057TIP3 H141794 3.533 5.210 0.424 -0.1988 0.1552 -0.1904 29057TIP3 H241795 3.519 5.353 0.376 0.9410 0.9474 1.7296 29058TIP3 OH241796 6.386 7.347 1.537 -0.5130 -0.1928 -0.2673 29058TIP3 H141797 6.364 7.270 1.591 -0.4239 -0.4749 -0.6270 29058TIP3 H241798 6.347 7.421 1.583 -3.4697 -0.8049 -1.5561 29059TIP3 OH241799 3.912 7.344 1.722 0.1073 -0.1366 -0.1865 29059TIP3 H141800 3.900 7.283 1.650 0.3516 0.9060 -1.1475 29059TIP3 H241801 3.836 7.330 1.778 0.6451 -1.9752 0.1432 29060TIP3 OH241802 0.959 5.091 2.838 -0.1625 -0.1435 0.1771 29060TIP3 H141803 1.035 5.042 2.805 0.9169 0.0336 2.2298 29060TIP3 H241804 0.995 5.174 2.869 -1.7430 1.3839 -1.8008 29061TIP3 OH241805 5.886 3.045 3.993 -0.0205 -0.4661 -0.1154 29061TIP3 H141806 5.828 3.108 4.035 0.0680 0.1889 -0.9335 29061TIP3 H241807 5.827 2.982 3.951 -0.2417 0.9008 -2.0212 29062TIP3 OH241808 2.736 0.484 1.754 0.3416 0.4436 -0.1823 29062TIP3 H141809 2.787 0.403 1.744 0.3150 0.2411 1.0604 29062TIP3 H241810 2.787 0.551 1.709 0.3865 -0.2476 -1.1952 29063TIP3 OH241811 7.379 1.923 0.190 -0.6014 -0.1176 0.4666 29063TIP3 H141812 7.330 1.876 0.258 -1.3000 1.0227 0.7766 29063TIP3 H241813 7.346 1.888 0.108 -2.1203 0.7754 0.6688 29064TIP3 OH241814 0.103 8.113 0.708 0.4012 0.1695 -0.1953 29064TIP3 H141815 0.137 8.068 0.786 0.8725 -0.1556 -0.5848 29064TIP3 H241816 0.096 8.205 0.736 3.1187 0.5835 -0.5197 29065TIP3 OH241817 8.607 0.045 20.825 0.2493 0.1954 -0.1529 29065TIP3 H141818 8.608 0.117 20.887 1.0260 0.0635 -0.0070 29065TIP3 H241819 8.516 0.041 20.794 -0.1776 0.1734 1.0688 29066TIP3 OH241820 6.648 0.088 1.304 0.0594 0.3698 -0.1276 29066TIP3 H141821 6.665 0.105 1.397 0.1933 1.5081 -0.3400 29066TIP3 H241822 6.566 0.038 1.303 -0.1299 0.6527 0.5899 29067TIP3 OH241823 2.424 1.094 1.816 0.2533 -0.1225 -0.1631 29067TIP3 H141824 2.411 1.082 1.910 0.3974 0.9997 0.0238 29067TIP3 H241825 2.352 1.151 1.790 0.8158 0.4411 -0.5128 29068TIP3 OH241826 9.861 7.419 18.615 0.4840 -0.3243 -0.4535 29068TIP3 H141827 9.785 7.417 18.557 0.1025 -1.6181 0.0482 29068TIP3 H241828 9.895 7.329 18.612 2.3541 0.3715 -1.1281 29069TIP3 OH241829 9.045 2.839 21.229 0.0479 -0.2857 0.2368 29069TIP3 H141830 9.100 2.838 21.151 -0.2148 -2.0589 0.0358 29069TIP3 H241831 8.957 2.860 21.197 -0.2758 -2.0875 -0.1396 29070TIP3 OH241832 0.003 8.845 18.891 0.0227 -0.2909 0.0853 29070TIP3 H141833 0.012 8.797 18.808 -3.0920 0.7786 -1.0087 29070TIP3 H241834 0.043 8.787 18.956 1.1300 -1.9105 -1.9128 29071TIP3 OH241835 0.539 2.590 22.172 -0.2337 0.0913 0.8041 29071TIP3 H141836 0.484 2.667 22.157 -0.2149 0.6557 3.1823 29071TIP3 H241837 0.493 2.542 22.241 0.7835 -0.9707 0.7609 29072TIP3 OH241838 8.346 2.133 3.550 0.3440 -0.0769 0.2608 29072TIP3 H141839 8.312 2.045 3.535 -1.4080 0.5446 0.3579 29072TIP3 H241840 8.346 2.142 3.646 -2.0860 0.9053 0.2604 29073TIP3 OH241841 5.806 7.831 2.394 0.0199 0.1581 -0.3637 29073TIP3 H141842 5.808 7.735 2.401 2.2120 0.0987 -1.0890 29073TIP3 H241843 5.837 7.862 2.480 3.1973 0.0379 -1.3379 29074TIP3 OH241844 9.913 7.081 22.265 0.0342 0.4028 -0.2617 29074TIP3 H141845 9.974 7.042 22.203 0.1633 3.2581 -2.1105 29074TIP3 H241846 9.963 7.089 22.346 -0.2699 -3.7592 0.5566 29075TIP3 OH241847 1.511 6.373 19.676 -0.3756 0.1563 0.1052 29075TIP3 H141848 1.600 6.352 19.648 -0.1884 1.9770 -0.8268 29075TIP3 H241849 1.464 6.290 19.671 1.4180 -0.9904 1.2872 29076TIP3 OH241850 1.998 6.771 3.487 0.3063 0.3609 -0.3270 29076TIP3 H141851 1.906 6.747 3.475 0.5383 -1.5281 1.1856 29076TIP3 H241852 2.036 6.766 3.399 -1.0207 1.2055 -0.9736 29077TIP3 OH241853 3.458 4.322 3.043 1.0492 0.4470 0.1059 29077TIP3 H141854 3.418 4.292 3.125 1.8510 -1.3347 -0.1187 29077TIP3 H241855 3.432 4.257 2.978 -0.0388 2.1348 -1.2332 29078TIP3 OH241856 4.211 0.226 0.244 0.1793 -0.0464 -0.1852 29078TIP3 H141857 4.207 0.318 0.269 -0.7074 -0.0072 -0.4246 29078TIP3 H241858 4.272 0.223 0.170 1.3666 0.1116 0.7671 29079TIP3 OH241859 11.341 0.110 1.006 0.1728 -0.4183 0.8656 29079TIP3 H141860 11.344 0.019 0.979 -0.5374 0.0044 -0.7866 29079TIP3 H241861 11.287 0.153 0.940 1.1356 1.3532 1.1513 29080TIP3 OH241862 0.562 3.919 0.672 -0.1192 0.5541 -0.1968 29080TIP3 H141863 0.488 3.968 0.636 -0.0407 0.0971 -0.9979 29080TIP3 H241864 0.634 3.936 0.611 0.1594 0.1936 0.0306 29081TIP3 OH241865 2.390 7.994 3.049 0.0970 0.2631 0.0097 29081TIP3 H141866 2.300 7.986 3.015 0.4517 1.4963 -1.3404 29081TIP3 H241867 2.444 7.948 2.983 0.5278 0.1149 0.4606 29082TIP3 OH241868 4.442 1.618 1.461 -0.6175 -0.3665 -0.6091 29082TIP3 H141869 4.533 1.641 1.442 -0.5717 -0.2239 -0.2260 29082TIP3 H241870 4.447 1.572 1.545 -1.0020 0.3849 -0.1725 29083TIP3 OH241871 7.491 10.571 1.888 0.3296 0.4951 -0.4455 29083TIP3 H141872 7.542 10.593 1.809 -0.3655 1.1234 -0.7318 29083TIP3 H241873 7.407 10.615 1.875 -0.0666 -0.0244 0.3062 29084TIP3 OH241874 10.332 11.362 20.150 -0.8348 -0.3207 -0.5358 29084TIP3 H141875 10.348 11.278 20.194 -3.3886 -0.6709 -0.1082 29084TIP3 H241876 10.313 11.423 20.221 1.2415 0.7453 -0.8280 29085TIP3 OH241877 1.529 9.221 2.504 0.3895 0.4369 -0.0470 29085TIP3 H141878 1.576 9.300 2.531 0.2905 -0.2673 2.4267 29085TIP3 H241879 1.597 9.163 2.469 1.0792 0.2795 1.4612 29086TIP3 OH241880 6.263 4.882 1.781 -0.6452 0.9453 0.0591 29086TIP3 H141881 6.331 4.815 1.780 -1.1326 0.4188 0.9292 29086TIP3 H241882 6.255 4.909 1.689 -0.3563 -0.1009 -0.2921 29087TIP3 OH241883 8.020 4.820 3.208 0.9200 0.4930 0.4140 29087TIP3 H141884 8.083 4.892 3.206 0.2939 1.0411 -0.0952 29087TIP3 H241885 8.072 4.742 3.190 1.2751 1.1030 -1.4220 29088TIP3 OH241886 9.044 8.904 20.878 -0.1314 0.3539 -0.2203 29088TIP3 H141887 9.108 8.963 20.838 -0.0518 2.6492 2.8982 29088TIP3 H241888 9.096 8.839 20.925 -0.0298 1.4806 1.2910 29089TIP3 OH241889 7.861 8.906 0.731 0.0951 0.5732 0.1323 29089TIP3 H141890 7.900 8.965 0.666 -0.4153 -0.0982 -0.8068 29089TIP3 H241891 7.800 8.852 0.681 2.3208 -2.5024 0.4219 29090TIP3 OH241892 3.408 4.999 1.817 -0.0955 1.1581 -0.2188 29090TIP3 H141893 3.391 4.973 1.908 -1.2739 -0.9790 -0.9788 29090TIP3 H241894 3.332 5.051 1.792 -0.5689 0.3623 -0.4603 29091TIP3 OH241895 4.695 7.411 20.462 -0.1022 0.4007 0.5239 29091TIP3 H141896 4.758 7.375 20.400 1.6524 1.0204 1.8899 29091TIP3 H241897 4.644 7.474 20.411 -0.3701 -0.8920 -0.8572 29092TIP3 OH241898 2.754 3.670 2.960 -0.1674 -0.1960 0.1127 29092TIP3 H141899 2.837 3.680 2.914 -1.7173 0.5023 -2.7540 29092TIP3 H241900 2.704 3.749 2.938 -2.2687 -1.4240 0.1752 29093TIP3 OH241901 9.150 11.478 0.167 -0.1787 -0.3627 -0.6075 29093TIP3 H141902 9.121 11.554 0.118 -0.1336 0.2534 0.2964 29093TIP3 H241903 9.120 11.495 0.257 1.8696 -0.3055 0.1025 29094TIP3 OH241904 5.824 2.420 1.390 -0.2178 -0.0077 -0.1821 29094TIP3 H141905 5.764 2.460 1.327 0.6977 1.1904 -0.3410 29094TIP3 H241906 5.876 2.494 1.423 0.7647 -0.9264 0.3849 29095TIP3 OH241907 5.003 7.923 21.234 -0.6723 -0.2577 -0.4148 29095TIP3 H141908 4.988 8.015 21.211 -0.9503 -0.1130 0.3217 29095TIP3 H241909 4.916 7.887 21.248 -0.5504 -0.5762 -0.4669 29096TIP3 OH241910 2.832 7.227 3.587 0.2483 0.3696 0.0381 29096TIP3 H141911 2.814 7.315 3.552 -0.6212 1.0429 2.0762 29096TIP3 H241912 2.885 7.242 3.665 0.3037 -0.9586 0.2800 29097TIP3 OH241913 4.715 7.049 1.926 0.4376 0.5851 0.1742 29097TIP3 H141914 4.778 7.107 1.884 1.8091 -0.3218 0.8835 29097TIP3 H241915 4.767 6.998 1.988 -0.8457 -0.8469 0.1465 29098TIP3 OH241916 6.467 5.889 3.550 -0.3271 -0.0153 0.1408 29098TIP3 H141917 6.428 5.895 3.462 0.2662 2.2202 -0.0358 29098TIP3 H241918 6.495 5.797 3.557 0.6827 -0.0136 -2.4979 29099TIP3 OH241919 2.763 6.097 2.663 0.2376 0.1216 0.1244 29099TIP3 H141920 2.808 6.016 2.687 -0.0555 0.2085 1.0200 29099TIP3 H241921 2.762 6.097 2.568 0.3208 -0.8833 0.1153 29100TIP3 OH241922 11.584 1.235 19.978 -0.2496 0.6818 -0.2730 29100TIP3 H141923 11.581 1.221 19.883 -2.0979 1.7188 -0.4125 29100TIP3 H241924 11.520 1.175 20.014 0.2408 0.4921 0.3041 29101TIP3 OH241925 3.278 2.718 22.014 0.1203 0.3801 0.0703 29101TIP3 H141926 3.323 2.644 22.054 0.1006 0.2852 -0.0835 29101TIP3 H241927 3.217 2.678 21.952 0.9270 0.5595 -0.8626 29102TIP3 OH241928 5.781 10.100 2.116 0.6439 -0.3497 -0.2529 29102TIP3 H141929 5.874 10.119 2.109 0.6034 -0.0445 0.0534 29102TIP3 H241930 5.771 10.056 2.201 0.3797 0.3864 0.1013 29103TIP3 OH241931 3.874 5.291 21.376 -0.0337 -0.6030 -0.2397 29103TIP3 H141932 3.784 5.262 21.394 0.5281 -1.6200 1.0517 29103TIP3 H241933 3.917 5.213 21.340 0.0504 0.2040 -2.0047 29104TIP3 OH241934 1.198 5.524 1.599 0.2320 -0.3242 0.0578 29104TIP3 H141935 1.223 5.437 1.632 2.8038 0.1945 -0.3218 29104TIP3 H241936 1.264 5.583 1.635 0.2455 1.0239 -1.9978 29105TIP3 OH241937 10.329 8.187 2.227 -0.1311 0.3376 0.0046 29105TIP3 H141938 10.415 8.225 2.244 0.6210 -1.5922 0.8338 29105TIP3 H241939 10.331 8.163 2.134 -0.5974 2.1524 -0.5169 29106TIP3 OH241940 8.423 0.883 20.990 -0.2179 -0.0551 -0.2191 29106TIP3 H141941 8.432 0.927 20.906 -0.6329 0.0818 -0.1976 29106TIP3 H241942 8.371 0.805 20.972 0.3268 -0.4246 -0.2133 29107TIP3 OH241943 1.322 5.381 22.334 0.1194 0.3316 -0.5668 29107TIP3 H141944 1.388 5.343 22.392 -1.2657 -0.9235 0.2693 29107TIP3 H241945 1.306 5.313 22.268 -0.9595 0.2402 -0.2282 29108TIP3 OH241946 8.106 8.045 20.640 -0.3260 0.0523 -0.8486 29108TIP3 H141947 8.136 8.010 20.724 0.5241 0.8148 -0.8217 29108TIP3 H241948 8.049 7.977 20.604 0.7259 -1.0456 -0.4773 29109TIP3 OH241949 11.502 8.164 3.342 -0.6587 0.0589 0.6946 29109TIP3 H141950 11.411 8.148 3.369 -0.1217 -1.0133 1.9546 29109TIP3 H241951 11.554 8.102 3.394 0.7157 -0.0063 -0.6961 29110TIP3 OH241952 9.771 8.859 4.142 -0.5157 -0.0085 0.1815 29110TIP3 H141953 9.785 8.935 4.199 -1.4025 -0.9675 1.7357 29110TIP3 H241954 9.813 8.787 4.188 -0.4886 -0.6537 -0.8285 29111TIP3 OH241955 5.832 10.898 1.776 0.0060 0.3895 -0.3244 29111TIP3 H141956 5.778 10.912 1.698 -0.4266 0.9467 0.0684 29111TIP3 H241957 5.770 10.869 1.843 0.5105 -0.9926 -0.4245 29112TIP3 OH241958 10.453 0.100 0.440 0.0737 0.1097 0.1555 29112TIP3 H141959 10.414 0.161 0.377 -2.5932 -0.2424 1.3378 29112TIP3 H241960 10.413 0.016 0.420 1.0644 -0.5268 0.7788 29113TIP3 OH241961 0.886 2.067 2.858 -0.1313 0.4343 -0.2420 29113TIP3 H141962 0.887 1.991 2.800 1.5834 0.4856 -0.3388 29113TIP3 H241963 0.868 2.031 2.945 -1.6038 0.2270 -0.5939 29114TIP3 OH241964 7.190 2.489 20.732 0.5864 0.1668 0.0660 29114TIP3 H141965 7.099 2.463 20.716 0.8030 -1.3966 1.2134 29114TIP3 H241966 7.198 2.574 20.688 -0.9768 -0.3753 -1.3707 29115TIP3 OH241967 10.744 0.605 1.176 -0.6893 -0.0232 0.4563 29115TIP3 H141968 10.753 0.657 1.096 -0.5965 -0.9229 -0.1395 29115TIP3 H241969 10.707 0.665 1.240 -1.0924 0.6238 -0.3637 29116TIP3 OH241970 8.394 6.393 22.272 -0.2495 0.5234 -0.2882 29116TIP3 H141971 8.454 6.350 22.211 -0.9376 0.4259 -0.9122 29116TIP3 H241972 8.447 6.411 22.349 0.7525 1.0181 -1.0633 29117TIP3 OH241973 10.276 3.012 3.481 0.3292 0.1475 -0.2187 29117TIP3 H141974 10.211 3.034 3.548 0.3661 -0.9088 0.1858 29117TIP3 H241975 10.294 3.095 3.437 1.0712 1.1190 1.7551 29118TIP3 OH241976 10.567 5.846 0.897 0.1164 -0.0149 0.1098 29118TIP3 H141977 10.571 5.919 0.959 2.3738 -0.2534 0.3400 29118TIP3 H241978 10.547 5.887 0.813 -1.1608 0.5359 0.6559 29119TIP3 OH241979 8.284 3.969 20.273 0.0798 -0.0181 -0.3725 29119TIP3 H141980 8.359 3.910 20.269 -0.9806 -1.3997 -0.4607 29119TIP3 H241981 8.323 4.057 20.270 1.6336 -0.6936 -1.2374 29120TIP3 OH241982 3.131 2.854 3.607 -0.6362 0.3805 0.2559 29120TIP3 H141983 3.108 2.764 3.583 1.8659 -0.6601 1.4182 29120TIP3 H241984 3.167 2.891 3.526 1.7081 -0.9630 0.5697 29121TIP3 OH241985 8.423 2.672 2.315 -0.1128 0.6643 -0.2292 29121TIP3 H141986 8.420 2.642 2.406 2.4249 -0.0397 -0.3125 29121TIP3 H241987 8.376 2.604 2.266 2.3238 -1.4025 0.0821 29122TIP3 OH241988 4.724 4.048 20.782 0.1891 -0.0820 0.3676 29122TIP3 H141989 4.814 4.015 20.789 0.1380 -0.3845 -0.2945 29122TIP3 H241990 4.672 3.970 20.762 -0.4014 -0.1102 1.8562 29123TIP3 OH241991 2.033 10.000 21.338 -0.6185 1.0271 0.5119 29123TIP3 H141992 2.043 9.990 21.243 1.3751 -1.4075 0.8568 29123TIP3 H241993 1.939 9.996 21.353 -0.8834 -0.7127 -1.2383 29124TIP3 OH241994 4.589 2.409 3.804 -0.0486 0.4364 0.4662 29124TIP3 H141995 4.650 2.341 3.834 -1.2497 -0.1576 1.6645 29124TIP3 H241996 4.628 2.491 3.835 -0.6468 -0.0666 2.7180 29125TIP3 OH241997 1.938 11.516 2.666 -0.2930 0.0231 -0.6219 29125TIP3 H141998 1.897 11.503 2.580 1.3357 0.8724 -1.5694 29125TIP3 H241999 2.022 11.557 2.646 -0.5611 1.7516 1.4796 29126TIP3 OH242000 10.508 3.247 22.119 -0.0146 0.4121 0.3885 29126TIP3 H142001 10.442 3.244 22.050 -0.3840 -1.4884 0.7686 29126TIP3 H242002 10.576 3.186 22.089 0.4474 0.5682 1.0964 29127TIP3 OH242003 8.591 3.837 1.589 0.0521 -0.5662 -0.1076 29127TIP3 H142004 8.519 3.776 1.572 0.3236 -0.4964 -1.5595 29127TIP3 H242005 8.651 3.826 1.516 -1.0822 3.1697 -1.8558 29128TIP3 OH242006 6.298 2.638 22.438 -0.4357 -0.4168 -0.1155 29128TIP3 H142007 6.387 2.663 22.464 -0.4530 0.0923 -0.5297 29128TIP3 H242008 6.307 2.548 22.406 -0.0794 -0.3900 -0.0937 29129TIP3 OH242009 1.498 0.864 3.302 -0.0749 -0.4228 -0.4842 29129TIP3 H142010 1.514 0.775 3.334 -1.7135 -0.0802 1.4279 29129TIP3 H242011 1.581 0.909 3.318 0.6331 -1.4497 -1.0636 29130TIP3 OH242012 6.110 7.791 -0.027 0.3352 -0.3810 0.7516 29130TIP3 H142013 6.141 7.752 0.056 -3.0243 -3.3676 0.8280 29130TIP3 H242014 6.015 7.781 -0.024 -0.0382 0.7513 -2.8816 29131TIP3 OH242015 2.298 8.538 20.712 0.1553 0.0561 0.4078 29131TIP3 H142016 2.317 8.496 20.796 2.2473 0.2256 0.0778 29131TIP3 H242017 2.328 8.475 20.646 -2.4861 -0.5772 -0.3418 29132TIP3 OH242018 10.397 6.742 1.853 -0.2879 -0.8723 0.4309 29132TIP3 H142019 10.419 6.806 1.921 1.0690 -1.2815 0.4032 29132TIP3 H242020 10.392 6.659 1.899 -3.4574 -0.6612 0.7368 29133TIP3 OH242021 2.325 5.263 1.214 -0.3167 0.4668 -0.4241 29133TIP3 H142022 2.290 5.200 1.277 -0.9174 0.8557 -0.3618 29133TIP3 H242023 2.276 5.344 1.231 0.5973 1.0241 -0.3470 29134TIP3 OH242024 4.251 3.545 0.611 0.2841 0.5004 -0.0773 29134TIP3 H142025 4.165 3.532 0.651 -0.0749 -0.3837 -1.0920 29134TIP3 H242026 4.294 3.610 0.667 -1.4198 1.7101 -0.0913 29135TIP3 OH242027 7.935 4.192 22.279 0.1272 0.2847 0.0336 29135TIP3 H142028 7.931 4.223 22.188 2.3265 0.5339 -0.0435 29135TIP3 H242029 7.943 4.097 22.271 -0.9950 0.1782 0.0412 29136TIP3 OH242030 2.413 5.411 22.074 -0.3447 -0.6660 0.1053 29136TIP3 H142031 2.365 5.460 22.141 -0.8370 -0.1491 -0.6051 29136TIP3 H242032 2.348 5.396 22.005 -0.1805 -2.2869 0.2775 29137TIP3 OH242033 6.148 2.380 20.910 -0.3566 0.0658 -0.1329 29137TIP3 H142034 6.077 2.359 20.971 -0.5603 -0.6655 -0.6075 29137TIP3 H242035 6.152 2.304 20.852 -0.9021 1.2288 -1.7324 29138TIP3 OH242036 4.550 11.007 20.344 -0.0856 0.1284 -0.1792 29138TIP3 H142037 4.553 10.913 20.329 -0.7195 -0.0233 0.5776 29138TIP3 H242038 4.563 11.017 20.438 0.1667 0.8071 -0.2800 29139TIP3 OH242039 4.957 7.099 4.394 -0.1379 -0.1994 -0.5617 29139TIP3 H142040 4.887 7.060 4.446 -0.9265 2.2484 0.3472 29139TIP3 H242041 4.944 7.065 4.305 -1.6780 -0.7863 -0.1332 29140TIP3 OH242042 9.539 8.886 4.010 0.1564 0.8614 0.5014 29140TIP3 H142043 9.559 8.877 3.916 0.4427 -0.8224 0.6949 29140TIP3 H242044 9.624 8.877 4.053 -0.1894 -0.1867 1.0010 29141TIP3 OH242045 -0.004 5.636 0.863 0.6589 0.4478 0.3465 29141TIP3 H142046 0.089 5.659 0.852 -0.0458 4.7104 1.5025 29141TIP3 H242047 -0.036 5.698 0.928 -2.9997 -1.0706 0.2093 29142TIP3 OH242048 4.216 10.770 0.255 -0.5348 0.1993 -0.3602 29142TIP3 H142049 4.233 10.797 0.164 -1.4633 -1.8572 -1.2037 29142TIP3 H242050 4.122 10.781 0.266 -0.7415 -1.3706 -0.3231 29143TIP3 OH242051 10.654 6.490 2.129 -0.0818 0.0454 -0.0634 29143TIP3 H142052 10.589 6.425 2.158 1.2916 -0.7477 1.4049 29143TIP3 H242053 10.606 6.573 2.129 -1.7877 -0.8756 -1.6633 29144TIP3 OH242054 1.990 6.951 3.893 0.1666 -0.0617 -0.4953 29144TIP3 H142055 1.990 7.028 3.949 0.7881 0.7264 -1.5433 29144TIP3 H242056 1.908 6.958 3.844 0.5119 0.2730 -1.0318 29145TIP3 OH242057 4.760 6.589 18.893 -0.0582 -0.3435 0.1957 29145TIP3 H142058 4.676 6.563 18.931 0.7487 -0.7971 1.7421 29145TIP3 H242059 4.748 6.681 18.871 -0.5480 -0.0220 1.6654 29146TIP3 OH242060 6.835 7.427 20.066 0.1985 0.7845 0.1713 29146TIP3 H142061 6.793 7.367 20.128 0.2332 -0.6773 -1.1497 29146TIP3 H242062 6.764 7.458 20.011 0.3961 0.7929 -0.0796 29147TIP3 OH242063 6.169 7.016 19.993 0.1498 -0.5556 -0.2421 29147TIP3 H142064 6.114 6.967 19.933 -1.0679 0.3893 0.0522 29147TIP3 H242065 6.211 7.082 19.939 1.6567 -1.7767 -0.6081 29148TIP3 OH242066 9.074 3.722 19.730 -0.2688 -0.1026 0.3245 29148TIP3 H142067 9.149 3.767 19.690 1.0067 -0.3875 2.2201 29148TIP3 H242068 9.006 3.722 19.663 1.6351 -0.3579 -1.7080 29149TIP3 OH242069 4.182 7.358 1.717 0.3305 0.1732 0.2989 29149TIP3 H142070 4.186 7.265 1.693 -0.8541 0.0765 0.3978 29149TIP3 H242071 4.089 7.374 1.735 0.5818 1.2767 0.7061 29150TIP3 OH242072 3.634 6.486 3.694 0.1043 -0.2291 -0.1020 29150TIP3 H142073 3.631 6.550 3.622 1.3402 -1.1842 -1.0453 29150TIP3 H242074 3.580 6.413 3.663 1.2154 -0.9483 -0.3984 29151TIP3 OH242075 2.579 9.537 3.610 0.2303 -0.1535 0.7222 29151TIP3 H142076 2.619 9.547 3.524 -2.0012 2.4396 -0.1666 29151TIP3 H242077 2.521 9.461 3.601 1.7597 -1.3739 0.7569 29152TIP3 OH242078 4.391 7.417 20.640 0.7546 0.2616 0.6219 29152TIP3 H142079 4.426 7.502 20.614 -0.8909 0.4813 -1.1104 29152TIP3 H242080 4.389 7.366 20.559 -2.9297 0.3264 0.4933 29153TIP3 OH242081 0.153 7.361 3.433 -0.1610 -0.2518 0.0703 29153TIP3 H142082 0.244 7.335 3.416 0.3770 0.3503 1.7836 29153TIP3 H242083 0.161 7.440 3.486 -1.7197 0.5152 -0.7735 29154TIP3 OH242084 1.637 7.505 22.133 -0.1011 0.0449 0.0494 29154TIP3 H142085 1.621 7.477 22.224 1.2238 -0.6068 0.0992 29154TIP3 H242086 1.700 7.441 22.099 0.1345 0.8344 -1.0334 29155TIP3 OH242087 9.274 1.786 20.547 0.4985 0.2150 -0.1307 29155TIP3 H142088 9.299 1.840 20.622 -0.3388 0.9307 -0.3500 29155TIP3 H242089 9.302 1.697 20.571 -0.1738 0.3470 1.2379 29156TIP3 OH242090 3.665 7.519 1.643 -0.4300 0.1363 -0.2018 29156TIP3 H142091 3.760 7.521 1.632 -0.2337 -0.1159 1.2671 29156TIP3 H242092 3.636 7.445 1.590 0.4359 -0.9765 0.8052 29157TIP3 OH242093 10.840 10.947 20.496 0.0073 0.1321 -0.2231 29157TIP3 H142094 10.928 10.924 20.523 0.6611 0.2063 -2.1346 29157TIP3 H242095 10.785 10.925 20.572 1.3957 -1.7949 0.3122 29158TIP3 OH242096 0.768 4.531 3.474 -0.5541 -0.1738 -0.2385 29158TIP3 H142097 0.857 4.561 3.457 0.2229 -0.6097 2.4888 29158TIP3 H242098 0.761 4.448 3.428 0.0189 0.4109 -1.4256 29159TIP3 OH242099 8.089 6.544 21.354 -0.0515 -0.8719 0.1808 29159TIP3 H142100 8.178 6.573 21.377 -0.6021 -0.6682 2.2951 29159TIP3 H242101 8.032 6.614 21.387 -1.0250 -0.9723 -1.1880 29160TIP3 OH242102 8.322 7.187 0.545 0.3820 0.2295 -0.6794 29160TIP3 H142103 8.295 7.256 0.605 0.3577 -0.2687 -0.1135 29160TIP3 H242104 8.241 7.144 0.519 0.5976 -1.7940 1.6523 29161TIP3 OH242105 3.715 5.467 1.518 -0.2441 -0.2713 0.1882 29161TIP3 H142106 3.620 5.468 1.521 -0.2597 -0.9824 0.2706 29161TIP3 H242107 3.739 5.545 1.468 -0.9966 -1.6197 -2.4963 29162TIP3 OH242108 11.213 1.152 19.327 -0.1160 -0.6356 0.0242 29162TIP3 H142109 11.167 1.214 19.271 -0.8370 -0.6372 0.5977 29162TIP3 H242110 11.225 1.198 19.410 0.4229 -0.8387 0.0678 29163TIP3 OH242111 3.438 8.753 2.702 -0.0854 -0.1866 -0.3242 29163TIP3 H142112 3.511 8.794 2.748 -0.9109 -0.0877 0.9560 29163TIP3 H242113 3.448 8.659 2.720 0.1642 -0.2550 -0.8084 29164TIP3 OH242114 3.201 1.232 20.221 0.0904 -0.1306 -0.0118 29164TIP3 H142115 3.135 1.301 20.229 0.4495 0.0638 1.8686 29164TIP3 H242116 3.279 1.276 20.189 -0.7636 -0.4643 -2.8362 29165TIP3 OH242117 9.622 2.612 0.169 0.0718 0.4494 -0.1197 29165TIP3 H142118 9.691 2.601 0.104 -0.1210 -1.5617 -0.0370 29165TIP3 H242119 9.649 2.557 0.242 -0.7904 0.9835 0.6305 29166TIP3 OH242120 9.682 7.995 1.268 -0.0939 0.0466 -0.0425 29166TIP3 H142121 9.743 7.945 1.216 2.2979 1.3799 1.2901 29166TIP3 H242122 9.642 7.931 1.327 -1.1408 -1.0781 -1.8936 29167TIP3 OH242123 8.560 0.971 22.154 -0.4680 0.5351 -0.2852 29167TIP3 H142124 8.514 0.921 22.087 -0.3042 1.3328 -1.0164 29167TIP3 H242125 8.599 1.045 22.107 0.3140 0.6902 0.5595 29168TIP3 OH242126 5.833 0.155 19.110 0.1987 -0.1945 -1.1239 29168TIP3 H142127 5.899 0.207 19.156 -1.0539 -1.1171 1.9719 29168TIP3 H242128 5.781 0.219 19.062 -1.1809 1.5932 2.4144 29169TIP3 OH242129 10.554 1.792 22.546 0.3823 -0.3295 -0.0045 29169TIP3 H142130 10.475 1.843 22.525 0.9736 1.0072 0.8965 29169TIP3 H242131 10.586 1.762 22.461 -0.6091 -0.1591 -0.4556 29170TIP3 OH242132 7.490 7.182 2.354 0.5382 0.0887 0.0950 29170TIP3 H142133 7.561 7.134 2.313 0.0665 1.0627 -1.9607 29170TIP3 H242134 7.465 7.249 2.290 -2.8907 -0.8269 0.2750 29171TIP3 OH242135 0.411 7.992 19.778 -0.0578 -0.8716 0.0502 29171TIP3 H142136 0.486 7.988 19.718 1.0855 0.1574 1.3257 29171TIP3 H242137 0.372 8.078 19.761 -0.1228 -0.8495 0.3085 29172TIP3 OH242138 5.969 2.779 3.223 -0.2606 0.0767 -0.1159 29172TIP3 H142139 5.977 2.779 3.318 0.8843 1.0539 -0.1898 29172TIP3 H242140 6.045 2.828 3.192 0.1430 -1.4071 -1.6164 29173TIP3 OH242141 4.238 3.489 20.894 0.7198 0.1381 0.4416 29173TIP3 H142142 4.196 3.507 20.810 -0.2264 -0.5617 0.7650 29173TIP3 H242143 4.326 3.460 20.870 -0.0679 -1.7012 -0.4130 29174TIP3 OH242144 1.873 3.072 20.137 -0.1235 0.1900 -0.5595 29174TIP3 H142145 1.832 3.134 20.077 -1.8909 -2.6770 -2.5561 29174TIP3 H242146 1.803 3.047 20.197 0.7148 0.4414 0.5652 29175TIP3 OH242147 3.071 1.167 1.314 -0.1380 0.5919 0.1103 29175TIP3 H142148 3.068 1.158 1.218 -0.2816 0.9329 0.0786 29175TIP3 H242149 3.163 1.181 1.334 -0.1146 0.5801 0.0120 29176TIP3 OH242150 2.427 0.710 1.708 -0.0901 0.7816 0.4958 29176TIP3 H142151 2.448 0.647 1.639 -2.8504 -0.4001 0.6179 29176TIP3 H242152 2.416 0.656 1.786 -1.2756 1.5563 0.8834 29177TIP3 OH242153 0.725 7.078 21.175 0.7217 0.0793 -0.3133 29177TIP3 H142154 0.796 7.033 21.220 -0.8098 -0.4282 1.7207 29177TIP3 H242155 0.738 7.171 21.196 1.8469 0.2532 -1.5942 29178TIP3 OH242156 5.590 6.561 21.626 0.5577 -0.0596 -0.0285 29178TIP3 H142157 5.549 6.601 21.550 0.0035 0.3605 0.4853 29178TIP3 H242158 5.652 6.497 21.589 -0.6321 -0.7908 -0.8121 29179TIP3 OH242159 6.794 8.269 1.042 0.2713 -0.0810 0.2517 29179TIP3 H142160 6.851 8.345 1.055 -2.4259 2.0235 0.7227 29179TIP3 H242161 6.817 8.237 0.955 1.7524 1.0226 0.1939 29180TIP3 OH242162 6.703 3.393 2.734 -0.2934 -0.7365 0.3997 29180TIP3 H142163 6.658 3.347 2.662 0.3485 -1.5606 0.5051 29180TIP3 H242164 6.795 3.395 2.707 -0.1473 -0.4748 0.9069 29181TIP3 OH242165 2.903 3.234 22.422 0.0883 0.3840 0.1189 29181TIP3 H142166 2.830 3.288 22.452 1.5037 1.6824 1.4360 29181TIP3 H242167 2.900 3.240 22.327 -0.2361 2.2507 0.2082 29182TIP3 OH242168 2.015 9.889 0.554 0.1012 0.2509 0.1852 29182TIP3 H142169 1.950 9.883 0.484 -0.1085 1.0281 0.2946 29182TIP3 H242170 2.078 9.953 0.522 0.7906 -0.4569 0.1077 29183TIP3 OH242171 1.859 5.152 20.362 -0.4875 0.2606 0.5777 29183TIP3 H142172 1.882 5.232 20.314 -0.0134 -0.4873 -0.4848 29183TIP3 H242173 1.800 5.182 20.431 -0.8989 1.4341 -0.2415 29184TIP3 OH242174 4.950 9.702 19.601 -0.0860 0.2871 -0.1198 29184TIP3 H142175 5.045 9.712 19.592 -0.0596 0.6457 0.5268 29184TIP3 H242176 4.922 9.778 19.651 -0.8151 0.5197 -0.8627 29185TIP3 OH242177 9.684 1.864 22.275 -0.5163 0.0239 0.0406 29185TIP3 H142178 9.607 1.827 22.317 -1.1480 1.1097 -0.1305 29185TIP3 H242179 9.724 1.790 22.229 -1.4103 -0.5639 0.1822 29186TIP3 OH242180 5.535 11.282 21.242 -0.4296 0.4025 -0.6193 29186TIP3 H142181 5.465 11.337 21.277 -0.7355 0.5402 -1.4208 29186TIP3 H242182 5.494 11.233 21.171 -0.4445 -1.7179 0.7532 29187TIP3 OH242183 4.697 10.509 0.340 0.0860 -0.0914 -0.0713 29187TIP3 H142184 4.646 10.511 0.259 -2.1483 -0.3941 1.2468 29187TIP3 H242185 4.667 10.587 0.389 1.9607 0.5276 0.1747 29188TIP3 OH242186 9.329 0.392 3.325 0.0260 -0.0542 0.1480 29188TIP3 H142187 9.343 0.344 3.407 1.6242 1.5345 0.8604 29188TIP3 H242188 9.245 0.358 3.293 -1.3055 0.1205 3.0522 29189TIP3 OH242189 8.860 7.719 20.393 0.5346 -0.4579 -0.0039 29189TIP3 H142190 8.810 7.799 20.407 0.9907 -0.1624 -0.0126 29189TIP3 H242191 8.798 7.658 20.352 0.1788 -0.1148 0.0171 29190TIP3 OH242192 10.772 0.650 21.037 -0.3937 -0.2523 -0.0302 29190TIP3 H142193 10.680 0.671 21.053 -0.8535 -1.5168 -0.8710 29190TIP3 H242194 10.789 0.681 20.948 0.4069 1.1694 0.5647 29191TIP3 OH242195 8.917 0.680 19.798 -0.0283 0.1641 -0.1946 29191TIP3 H142196 9.000 0.711 19.834 -0.3258 0.8933 -0.1281 29191TIP3 H242197 8.937 0.592 19.765 0.7126 0.2441 0.0226 29192TIP3 OH242198 2.552 8.065 20.660 -0.3097 -0.8719 0.5928 29192TIP3 H142199 2.620 8.055 20.727 -0.0694 -0.3040 0.4324 29192TIP3 H242200 2.599 8.062 20.577 -0.6400 -1.8779 0.4214 29193TIP3 OH242201 10.636 1.471 3.166 0.5140 0.0562 0.1313 29193TIP3 H142202 10.639 1.382 3.132 0.3874 0.7150 -1.7236 29193TIP3 H242203 10.692 1.522 3.108 -1.6014 1.7066 -0.6181 29194TIP3 OH242204 0.626 5.712 21.809 0.3436 -0.2801 -0.0669 29194TIP3 H142205 0.678 5.780 21.852 0.1146 0.9247 -1.6081 29194TIP3 H242206 0.544 5.710 21.857 0.7090 -0.1385 0.5778 29195TIP3 OH242207 10.591 2.552 3.304 -0.6033 -0.3984 0.2702 29195TIP3 H142208 10.574 2.570 3.397 0.1069 1.5964 0.0598 29195TIP3 H242209 10.541 2.618 3.257 0.3020 -0.3670 -0.6913 29196TIP3 OH242210 11.004 3.600 1.402 -0.1100 -0.1314 0.2752 29196TIP3 H142211 11.016 3.616 1.495 0.9352 -0.1931 0.1669 29196TIP3 H242212 11.006 3.687 1.362 1.0629 -0.1977 0.1550 29197TIP3 OH242213 2.051 0.675 20.792 -0.1352 0.2480 0.2780 29197TIP3 H142214 2.111 0.658 20.720 -0.6757 0.5821 -0.2652 29197TIP3 H242215 1.980 0.611 20.780 -0.4676 0.6190 0.2157 29198TIP3 OH242216 6.614 7.499 20.812 -0.2201 0.1375 0.3103 29198TIP3 H142217 6.578 7.411 20.796 0.3371 -0.1283 0.4787 29198TIP3 H242218 6.628 7.502 20.906 -3.2834 1.6158 0.8596 29199TIP3 OH242219 4.912 0.999 19.240 -0.1709 0.6420 0.5815 29199TIP3 H142220 4.957 0.998 19.324 0.1670 1.5058 0.4266 29199TIP3 H242221 4.932 0.914 19.201 1.4597 1.0423 0.4662 29200TIP3 OH242222 2.030 0.999 1.878 0.2964 0.0180 0.6819 29200TIP3 H142223 2.105 0.982 1.821 -1.4286 -1.4930 -1.2840 29200TIP3 H242224 2.024 0.921 1.933 -1.1372 -0.9354 -0.7610 29201TIP3 OH242225 11.307 10.652 2.145 0.0928 0.2049 0.0180 29201TIP3 H142226 11.285 10.668 2.053 1.6364 1.5993 -0.1643 29201TIP3 H242227 11.306 10.557 2.153 -0.1001 0.0482 -1.4402 29202TIP3 OH242228 0.359 4.405 21.221 -0.3382 -0.0820 -0.7825 29202TIP3 H142229 0.314 4.376 21.300 0.5370 0.1747 -0.1693 29202TIP3 H242230 0.412 4.480 21.249 1.0177 -0.8020 -1.2943 29203TIP3 OH242231 1.713 0.649 20.247 -0.1751 -0.3998 -0.2450 29203TIP3 H142232 1.716 0.725 20.188 3.1853 -2.0559 -2.5591 29203TIP3 H242233 1.784 0.664 20.309 -1.2793 -0.4549 1.0867 29204TIP3 OH242234 0.028 11.446 20.728 0.0944 0.3846 0.4818 29204TIP3 H142235 0.035 11.442 20.823 0.7037 3.0181 0.6178 29204TIP3 H242236 0.117 11.425 20.697 -0.2162 -0.9485 0.4246 29205TIP3 OH242237 7.993 9.536 1.559 0.3984 -0.1818 0.0911 29205TIP3 H142238 8.054 9.570 1.493 -0.0900 0.2751 -0.1273 29205TIP3 H242239 8.026 9.573 1.642 -0.1416 0.8714 -0.1461 29206TIP3 OH242240 0.753 7.344 19.228 -0.3955 -0.6374 -0.0644 29206TIP3 H142241 0.681 7.393 19.267 -1.3175 -1.3280 -0.8666 29206TIP3 H242242 0.753 7.369 19.136 1.4386 0.5812 0.2177 29207TIP3 OH242243 6.196 0.184 21.078 -0.3638 -0.0746 -0.3648 29207TIP3 H142244 6.163 0.097 21.101 -2.3554 0.5519 -0.6796 29207TIP3 H242245 6.135 0.216 21.011 0.6725 1.3325 -0.6822 29208TIP3 OH242246 5.959 2.731 22.090 0.5948 0.1390 -0.0740 29208TIP3 H142247 5.910 2.698 22.014 0.2624 -1.7836 0.9222 29208TIP3 H242248 6.040 2.765 22.052 0.0563 0.0515 -1.3851 29209TIP3 OH242249 10.831 8.871 21.877 -0.2161 -0.0986 0.1095 29209TIP3 H142250 10.872 8.908 21.955 -1.7891 -1.0034 1.4125 29209TIP3 H242251 10.905 8.843 21.823 0.9173 -0.3174 1.7053 29210TIP3 OH242252 6.237 5.239 1.899 -0.6472 0.2829 0.6847 29210TIP3 H142253 6.285 5.174 1.847 -1.0109 0.9859 -0.5704 29210TIP3 H242254 6.195 5.295 1.834 -1.0447 1.2551 1.7544 29211TIP3 OH242255 3.238 3.773 22.233 0.0631 -0.3581 -0.2598 29211TIP3 H142256 3.295 3.792 22.307 -1.3298 0.4809 0.6363 29211TIP3 H242257 3.290 3.716 22.177 1.2286 -0.8345 1.2452 29212TIP3 OH242258 4.802 6.798 22.419 0.0660 0.2907 0.6205 29212TIP3 H142259 4.786 6.704 22.414 -0.5262 0.2248 2.8439 29212TIP3 H242260 4.803 6.827 22.328 0.5939 -1.9029 -0.1290 29213TIP3 OH242261 5.717 6.774 20.592 -0.2898 0.4236 -0.1311 29213TIP3 H142262 5.797 6.722 20.582 -0.5792 -0.0380 -0.0311 29213TIP3 H242263 5.713 6.826 20.511 -0.2078 0.0088 -0.4077 29214TIP3 OH242264 9.989 2.686 0.603 -0.1683 -0.3953 -0.1768 29214TIP3 H142265 9.963 2.661 0.514 -1.8396 -0.1866 0.2213 29214TIP3 H242266 10.064 2.745 0.590 -0.5286 -0.1840 -1.4516 29215TIP3 OH242267 3.812 5.874 21.208 0.0341 -0.0579 -0.2555 29215TIP3 H142268 3.865 5.794 21.208 1.8482 1.0572 0.8881 29215TIP3 H242269 3.805 5.897 21.301 0.8544 1.8789 -0.6216 29216TIP3 OH242270 3.791 11.295 22.431 0.0142 -0.1943 0.1780 29216TIP3 H142271 3.706 11.339 22.436 -0.5066 -1.2834 1.8664 29216TIP3 H242272 3.855 11.367 22.425 -1.0006 0.6293 -1.7246 29217TIP3 OH242273 9.599 3.636 2.349 -0.0990 0.9954 0.3336 29217TIP3 H142274 9.677 3.587 2.325 0.5466 2.0798 0.1341 29217TIP3 H242275 9.539 3.622 2.276 0.4306 1.2355 -0.1610 29218TIP3 OH242276 7.486 7.016 4.747 -0.0150 -0.1474 -0.3318 29218TIP3 H142277 7.473 6.923 4.764 0.4664 -0.1972 -0.2323 29218TIP3 H242278 7.403 7.045 4.708 -0.5416 -0.3927 0.5590 29219TIP3 OH242279 5.612 6.820 4.552 -0.1672 0.4887 -0.1014 29219TIP3 H142280 5.598 6.763 4.627 1.2959 -0.7874 -0.7488 29219TIP3 H242281 5.671 6.888 4.584 -0.0926 0.3425 0.0693 29220TIP3 OH242282 1.668 0.705 19.226 0.2986 0.0529 0.0994 29220TIP3 H142283 1.611 0.762 19.278 -0.7866 -2.2451 1.5472 29220TIP3 H242284 1.671 0.747 19.140 -2.3656 1.0551 0.4067 29221TIP3 OH242285 3.303 3.405 21.826 0.6932 0.2512 -0.6065 29221TIP3 H142286 3.338 3.316 21.824 -0.5279 -0.2710 0.1232 29221TIP3 H242287 3.221 3.400 21.777 -0.0504 0.6388 0.5499 29222TIP3 OH242288 6.056 6.746 4.316 -0.5219 -0.3969 0.5635 29222TIP3 H142289 5.964 6.735 4.338 -0.4990 0.9840 1.4924 29222TIP3 H242290 6.103 6.728 4.398 0.0091 -0.6995 0.2016 29223TIP3 OH242291 5.053 3.447 21.757 0.0338 -0.1149 -0.5099 29223TIP3 H142292 4.987 3.414 21.696 1.3222 -0.9938 -1.4899 29223TIP3 H242293 5.084 3.528 21.718 -0.8451 0.6046 0.2460 29224TIP3 OH242294 7.126 6.191 0.640 0.1159 0.1428 -0.6625 29224TIP3 H142295 7.166 6.106 0.661 -2.5146 -0.8807 0.7876 29224TIP3 H242296 7.176 6.254 0.691 1.4111 -0.7002 -0.8581 29225TIP3 OH242297 6.393 6.710 4.404 -0.0577 -0.5327 -0.0610 29225TIP3 H142298 6.362 6.797 4.430 -3.1123 -1.5872 0.1562 29225TIP3 H242299 6.452 6.684 4.476 -0.3055 0.7433 0.6345 29226TIP3 OH242300 11.178 2.022 1.678 -0.4240 -0.5953 -0.0041 29226TIP3 H142301 11.238 2.024 1.753 0.0245 -0.0533 -0.3657 29226TIP3 H242302 11.195 1.938 1.636 -0.6585 -0.8905 0.4886 29227TIP3 OH242303 2.715 7.280 22.378 0.1007 0.6651 -0.3973 29227TIP3 H142304 2.760 7.321 22.304 2.5816 -0.0211 0.6120 29227TIP3 H242305 2.739 7.334 22.454 -1.9495 1.0463 0.0437 29228TIP3 OH242306 1.687 3.732 0.717 0.0142 0.3760 -0.4488 29228TIP3 H142307 1.671 3.820 0.682 0.2919 0.2920 -0.7941 29228TIP3 H242308 1.683 3.675 0.641 -1.5167 -0.1009 -0.0371 29229TIP3 OH242309 8.439 7.847 3.356 -0.2284 -0.1147 0.2598 29229TIP3 H142310 8.378 7.792 3.305 -0.6166 1.0097 -0.5265 29229TIP3 H242311 8.382 7.903 3.409 0.1490 -2.0378 2.9175 29230TIP3 OH242312 0.436 1.141 22.303 -0.0063 -0.0213 -0.3351 29230TIP3 H142313 0.463 1.197 22.230 1.4469 0.4479 0.5373 29230TIP3 H242314 0.517 1.118 22.348 -0.6180 -2.2996 -0.2521 29231TIP3 OH242315 5.728 5.594 4.348 0.4093 -0.1222 -0.3270 29231TIP3 H142316 5.764 5.540 4.418 0.3773 2.2948 1.6996 29231TIP3 H242317 5.636 5.607 4.372 -0.3185 -1.3112 -2.2342 29232TIP3 OH242318 4.268 2.300 1.459 -0.3888 0.2440 -0.1489 29232TIP3 H142319 4.179 2.277 1.487 -0.7899 0.3882 -1.2693 29232TIP3 H242320 4.284 2.386 1.498 -0.2632 -0.3106 1.0636 29233TIP3 OH242321 1.021 9.492 3.278 0.4590 0.2373 -0.6328 29233TIP3 H142322 0.976 9.472 3.196 -0.4275 1.3321 -0.4475 29233TIP3 H242323 0.979 9.435 3.342 0.2264 0.3304 -0.7000 29234TIP3 OH242324 0.538 11.019 20.694 0.1054 0.0617 0.3555 29234TIP3 H142325 0.607 11.037 20.630 -0.1263 -1.4882 -0.3750 29234TIP3 H242326 0.504 11.105 20.717 1.1092 0.7433 -0.5922 29235TIP3 OH242327 4.827 7.139 3.568 -0.1115 -0.0120 0.4147 29235TIP3 H142328 4.776 7.090 3.632 -0.8699 -0.3550 -0.4292 29235TIP3 H242329 4.918 7.117 3.589 -0.1473 1.8702 2.9661 29236TIP3 OH242330 5.137 10.234 19.924 0.0388 0.0750 -0.2473 29236TIP3 H142331 5.092 10.200 20.002 -0.5625 -1.7873 -1.3583 29236TIP3 H242332 5.168 10.156 19.878 4.2592 1.2014 0.2671 29237TIP3 OH242333 1.775 2.644 2.885 0.1186 -0.6019 0.2262 29237TIP3 H142334 1.712 2.582 2.848 0.1928 -0.1649 -0.6426 29237TIP3 H242335 1.724 2.723 2.902 -0.0085 -0.9350 1.4787 29238TIP3 OH242336 7.809 7.441 3.216 0.4164 -0.0479 -0.4754 29238TIP3 H142337 7.819 7.469 3.125 2.4406 -0.0868 -0.3168 29238TIP3 H242338 7.782 7.349 3.210 -1.0619 0.4000 -1.0098 29239TIP3 OH242339 6.136 8.799 3.926 0.5640 -0.0535 -0.4322 29239TIP3 H142340 6.080 8.876 3.919 0.4018 -0.1207 0.0822 29239TIP3 H242341 6.132 8.759 3.840 -1.2667 -0.7942 -0.0452 29240TIP3 OH242342 7.554 2.057 2.453 0.6645 0.3560 -0.3580 29240TIP3 H142343 7.645 2.031 2.440 0.4320 -0.3197 -0.7002 29240TIP3 H242344 7.507 2.014 2.382 -0.0838 -0.1870 0.4547 29241TIP3 OH242345 3.036 3.210 0.135 0.3138 0.2069 0.7349 29241TIP3 H142346 3.131 3.208 0.144 0.6924 0.3326 -2.0608 29241TIP3 H242347 3.022 3.234 0.043 -2.4284 0.1862 1.0642 29242TIP3 OH242348 2.940 6.847 1.152 -0.0216 0.0697 -0.4917 29242TIP3 H142349 2.853 6.877 1.176 0.8016 1.5532 0.8482 29242TIP3 H242350 2.991 6.928 1.140 0.9315 -0.7293 -2.3040 29243TIP3 OH242351 2.450 3.512 21.524 0.2212 0.5488 -0.3891 29243TIP3 H142352 2.463 3.606 21.514 1.6026 0.2155 -2.2496 29243TIP3 H242353 2.358 3.498 21.501 0.1106 1.3959 -0.5014 29244TIP3 OH242354 6.365 5.790 4.643 -0.0806 0.0400 -0.2595 29244TIP3 H142355 6.373 5.856 4.712 -0.8437 0.5707 -0.6676 29244TIP3 H242356 6.276 5.801 4.610 -0.4468 -1.6338 0.0918 29245TIP3 OH242357 0.610 3.102 3.055 -0.3619 0.3694 0.3175 29245TIP3 H142358 0.594 3.012 3.084 2.0597 -0.4058 -0.5387 29245TIP3 H242359 0.705 3.112 3.060 -0.0905 1.3742 -3.8373 29246TIP3 OH242360 6.091 7.497 21.909 -0.0630 0.6933 0.5011 29246TIP3 H142361 6.023 7.527 21.969 -0.1239 0.2863 0.6381 29246TIP3 H242362 6.136 7.426 21.956 1.0745 1.5788 0.7876 29247TIP3 OH242363 0.871 11.370 1.761 0.0228 -0.6335 0.4711 29247TIP3 H142364 0.836 11.375 1.672 0.3920 -0.1616 0.3455 29247TIP3 H242365 0.851 11.281 1.790 0.7833 -1.1257 -0.4605 29248TIP3 OH242366 7.757 7.267 2.800 0.0463 0.0452 0.3506 29248TIP3 H142367 7.671 7.309 2.807 0.8880 1.9224 0.0149 29248TIP3 H242368 7.737 7.176 2.780 -1.8724 0.7660 -1.4648 29249TIP3 OH242369 3.723 8.673 1.050 0.3160 -0.3593 -0.1389 29249TIP3 H142370 3.699 8.739 1.115 2.4928 -1.1020 1.5225 29249TIP3 H242371 3.646 8.616 1.043 -0.8082 1.0885 -0.0302 29250TIP3 OH242372 1.352 4.687 1.135 0.0746 -0.5247 0.6013 29250TIP3 H142373 1.311 4.709 1.051 -0.4960 -0.3939 0.9074 29250TIP3 H242374 1.301 4.736 1.199 0.4137 -0.7467 1.0403 29251TIP3 OH242375 1.617 0.512 1.851 -0.3044 -0.4292 0.4195 29251TIP3 H142376 1.617 0.464 1.768 0.9860 -0.2699 0.3060 29251TIP3 H242377 1.629 0.604 1.826 -0.9090 -0.2563 0.7406 29252TIP3 OH242378 1.736 1.352 21.298 1.1585 0.1174 0.1985 29252TIP3 H142379 1.752 1.264 21.264 -1.6600 -0.1014 -0.7876 29252TIP3 H242380 1.775 1.351 21.385 -0.2980 -2.7230 0.9337 29253TIP3 OH242381 8.615 1.164 1.825 0.1633 0.0552 0.4796 29253TIP3 H142382 8.547 1.113 1.870 0.1061 0.7218 1.1589 29253TIP3 H242383 8.693 1.154 1.880 0.0784 0.9168 0.7729 29254TIP3 OH242384 6.960 5.710 4.214 -0.4269 0.0679 0.3646 29254TIP3 H142385 7.037 5.754 4.178 -0.8983 0.4354 -0.2230 29254TIP3 H242386 6.943 5.756 4.297 -1.1818 1.3308 -0.4560 29255TIP3 OH242387 6.767 8.181 0.516 -0.0263 -0.1041 0.3070 29255TIP3 H142388 6.799 8.218 0.433 0.1418 -0.9997 -0.0384 29255TIP3 H242389 6.681 8.146 0.494 -0.2339 0.1759 0.6611 29256TIP3 OH242390 11.494 9.076 0.633 0.3823 0.4365 -0.3533 29256TIP3 H142391 11.408 9.056 0.597 0.4620 0.1893 -0.4093 29256TIP3 H242392 11.555 9.050 0.564 0.4247 2.6953 -1.2772 29257TIP3 OH242393 10.416 6.222 21.699 -0.3077 -0.1058 0.5560 29257TIP3 H142394 10.458 6.308 21.699 -1.8130 0.7248 -1.1614 29257TIP3 H242395 10.332 6.237 21.744 0.8221 -1.5646 3.3631 29258TIP3 OH242396 5.529 2.793 20.106 0.0503 0.2904 -0.0189 29258TIP3 H142397 5.489 2.829 20.027 -1.7058 0.3992 0.8698 29258TIP3 H242398 5.604 2.851 20.123 0.3216 0.4061 -1.4376 29259TIP3 OH242399 8.169 11.007 1.805 -0.5431 -0.8930 -0.3871 29259TIP3 H142400 8.194 11.090 1.845 0.8270 -1.2122 -0.5440 29259TIP3 H242401 8.122 11.031 1.725 -0.8660 -0.2787 -0.0202 29260TIP3 OH242402 3.999 5.942 19.381 0.3598 0.4172 -0.1056 29260TIP3 H142403 3.907 5.967 19.390 0.3518 1.0977 -1.6833 29260TIP3 H242404 4.020 5.897 19.462 -1.7234 -0.9076 -0.2419 29261TIP3 OH242405 2.965 10.603 21.496 0.0853 0.7898 0.3769 29261TIP3 H142406 2.921 10.574 21.575 -0.7022 2.3911 0.5830 29261TIP3 H242407 3.052 10.631 21.525 -0.6325 2.5807 0.9721 29262TIP3 OH242408 6.856 7.393 4.377 -0.0200 -0.5781 0.1710 29262TIP3 H142409 6.884 7.372 4.466 1.0981 -0.3497 -0.1053 29262TIP3 H242410 6.858 7.309 4.331 -0.8460 -0.7405 0.4074 29263TIP3 OH242411 3.921 5.739 18.874 -0.3090 -0.4806 -0.1711 29263TIP3 H142412 3.914 5.834 18.859 -0.4097 0.0139 2.4563 29263TIP3 H242413 4.002 5.713 18.832 -0.2097 0.8075 -0.8133 29264TIP3 OH242414 1.069 11.072 2.820 -0.0072 -1.0292 0.1114 29264TIP3 H142415 1.162 11.091 2.833 0.0770 -0.9871 -0.5382 29264TIP3 H242416 1.042 11.028 2.901 0.3644 -0.2515 0.6708 29265TIP3 OH242417 6.595 4.803 2.497 -0.0249 -0.4282 0.5859 29265TIP3 H142418 6.504 4.831 2.490 0.3546 0.4430 -1.8828 29265TIP3 H242419 6.628 4.850 2.573 -1.0540 1.0933 0.1570 29266TIP3 OH242420 8.650 1.446 22.173 0.3212 0.6408 0.3980 29266TIP3 H142421 8.618 1.529 22.136 1.3006 1.3619 1.1319 29266TIP3 H242422 8.650 1.460 22.267 1.3800 0.1448 0.4882 29267TIP3 OH242423 2.209 6.302 0.523 -0.1521 0.2300 -0.1669 29267TIP3 H142424 2.177 6.315 0.612 0.4940 1.5846 -0.1119 29267TIP3 H242425 2.224 6.390 0.490 0.2572 -0.2818 -1.3806 29268TIP3 OH242426 7.848 6.051 20.055 -0.6993 0.4772 0.1233 29268TIP3 H142427 7.888 5.984 20.110 -1.4722 -0.9815 -1.0145 29268TIP3 H242428 7.922 6.106 20.027 -0.0997 0.3378 1.3662 29269TIP3 OH242429 1.464 4.428 0.862 -0.2145 -0.0932 0.4333 29269TIP3 H142430 1.375 4.449 0.890 -0.4944 -0.4211 -0.2114 29269TIP3 H242431 1.509 4.513 0.861 -0.8948 0.2701 -0.5687 29270TIP3 OH242432 3.656 3.358 0.506 -0.0266 -0.2542 0.0432 29270TIP3 H142433 3.635 3.275 0.550 2.2416 0.4322 2.6848 29270TIP3 H242434 3.571 3.390 0.475 -1.1882 -2.7405 0.3531 29271TIP3 OH242435 1.170 2.776 1.242 0.1065 0.4657 -0.3107 29271TIP3 H142436 1.153 2.753 1.333 1.1985 0.0868 -0.1995 29271TIP3 H242437 1.236 2.714 1.212 -0.1222 0.6827 -1.3222 29272TIP3 OH242438 8.768 2.822 3.630 -0.4098 -0.4611 0.4949 29272TIP3 H142439 8.745 2.779 3.712 3.3480 -1.4621 1.2074 29272TIP3 H242440 8.832 2.764 3.590 1.7194 2.4219 -0.6007 29273TIP3 OH242441 5.122 7.213 20.582 0.1479 -0.1870 -0.3318 29273TIP3 H142442 5.188 7.143 20.586 -1.1625 -1.4101 0.6821 29273TIP3 H242443 5.076 7.207 20.665 -0.7683 1.1343 -0.7187 29274TIP3 OH242444 4.448 2.851 2.876 -0.0607 -0.5179 1.0294 29274TIP3 H142445 4.434 2.834 2.783 -0.7170 0.3884 0.9546 29274TIP3 H242446 4.434 2.766 2.919 0.7972 -1.0655 0.2558 29275TIP3 OH242447 2.593 2.409 18.617 -1.2751 0.0036 -0.6824 29275TIP3 H142448 2.567 2.499 18.594 1.0769 1.0893 0.6115 29275TIP3 H242449 2.526 2.380 18.679 -2.5005 0.5185 -1.7023 29276TIP3 OH242450 1.852 4.232 2.635 -0.3729 0.3758 0.9843 29276TIP3 H142451 1.798 4.155 2.655 -0.6948 0.5161 0.6542 29276TIP3 H242452 1.891 4.213 2.550 1.4565 -0.4741 1.9282 29277TIP3 OH242453 8.430 8.049 0.196 -0.0164 0.3847 -0.3743 29277TIP3 H142454 8.492 7.985 0.230 -0.2284 -0.4189 -1.4695 29277TIP3 H242455 8.481 8.128 0.181 0.7447 -0.2607 -1.2451 29278TIP3 OH242456 11.535 2.388 20.611 0.5524 -0.4848 0.5940 29278TIP3 H142457 11.440 2.377 20.609 0.5973 -0.8504 0.2760 29278TIP3 H242458 11.564 2.365 20.523 0.9433 -0.4529 0.7099 29279TIP3 OH242459 5.029 4.446 2.130 0.0107 0.1293 0.3868 29279TIP3 H142460 5.049 4.394 2.052 0.0735 -0.6546 0.9130 29279TIP3 H242461 5.106 4.501 2.143 -0.7531 1.6564 -1.1775 29280TIP3 OH242462 7.631 2.981 1.197 0.5070 0.4830 -0.8853 29280TIP3 H142463 7.628 2.911 1.132 -2.2519 -0.3118 -0.0235 29280TIP3 H242464 7.713 2.967 1.243 0.5312 -1.5452 -1.4486 29281TIP3 OH242465 1.080 9.009 21.318 -0.3452 0.1815 -0.3083 29281TIP3 H142466 1.165 8.984 21.283 0.0821 0.2213 0.6579 29281TIP3 H242467 1.028 9.034 21.241 -0.0605 -1.4846 -1.0816 29282TIP3 OH242468 8.577 8.322 20.305 -1.1554 0.5187 0.1695 29282TIP3 H142469 8.527 8.242 20.320 -0.7601 -0.1549 -1.8463 29282TIP3 H242470 8.521 8.375 20.248 -1.4168 1.7234 1.4933 29283TIP3 OH242471 9.710 2.302 22.098 -0.5381 0.1683 0.1908 29283TIP3 H142472 9.697 2.394 22.074 -2.7227 0.1565 1.1367 29283TIP3 H242473 9.795 2.301 22.143 -0.8973 1.9078 0.9878 29284TIP3 OH242474 7.969 11.476 1.195 0.3038 -0.1354 -0.0416 29284TIP3 H142475 7.990 11.520 1.277 1.3401 -1.3594 0.3817 29284TIP3 H242476 8.005 11.532 1.127 -1.9644 1.7415 0.1583 29285TIP3 OH242477 2.257 10.001 22.341 -0.1220 0.7596 0.2705 29285TIP3 H142478 2.288 10.072 22.285 1.8596 -0.6722 -0.5664 29285TIP3 H242479 2.238 9.929 22.280 5.3390 -2.0851 1.2390 29286TIP3 OH242480 5.796 10.646 3.780 -0.0794 -0.5799 0.7092 29286TIP3 H142481 5.719 10.703 3.780 0.9596 0.9467 -1.2198 29286TIP3 H242482 5.870 10.706 3.791 0.9374 -1.8734 1.1659 29287TIP3 OH242483 2.737 3.286 19.435 -0.0383 0.7198 -0.3053 29287TIP3 H142484 2.725 3.211 19.492 -1.8747 0.6121 -0.7849 29287TIP3 H242485 2.764 3.248 19.351 1.5299 0.8032 0.1303 29288TIP3 OH242486 0.654 2.166 22.507 0.1821 0.9725 0.2180 29288TIP3 H142487 0.590 2.173 22.437 -0.2395 -0.2802 0.4496 29288TIP3 H242488 0.721 2.107 22.473 -0.3157 -0.1151 1.0421 29289TIP3 OH242489 5.932 9.380 21.647 0.0476 -0.1189 0.0208 29289TIP3 H142490 6.002 9.421 21.596 -1.0171 0.3428 -1.1051 29289TIP3 H242491 5.855 9.385 21.591 -1.5282 1.6090 2.1754 29290TIP3 OH242492 11.119 1.754 20.091 0.3081 -0.1792 0.5415 29290TIP3 H142493 11.025 1.770 20.083 0.6504 1.3649 -0.7708 29290TIP3 H242494 11.141 1.786 20.179 -0.2543 0.1708 0.5610 29291TIP3 OH242495 7.225 7.054 4.655 -0.0527 0.5700 0.3532 29291TIP3 H142496 7.140 7.039 4.695 0.2405 1.3741 1.3104 29291TIP3 H242497 7.211 7.125 4.593 -0.8653 -1.6903 -2.2807 29292TIP3 OH242498 7.053 0.287 19.522 -0.1473 -0.2964 0.1705 29292TIP3 H142499 7.089 0.309 19.608 -0.1457 -0.9886 0.3509 29292TIP3 H242500 7.049 0.370 19.476 2.7464 -0.3195 -0.2660 29293TIP3 OH242501 2.953 9.429 1.763 0.2865 0.1535 -0.5073 29293TIP3 H142502 2.960 9.472 1.678 0.9231 0.8018 -0.1322 29293TIP3 H242503 3.021 9.469 1.817 -1.0195 0.7963 0.7536 29294TIP3 OH242504 10.763 7.412 1.324 -0.0396 -0.8546 -0.5756 29294TIP3 H142505 10.754 7.326 1.283 1.5356 -1.4641 0.2591 29294TIP3 H242506 10.781 7.472 1.252 1.9596 -1.7769 -0.8968 29295TIP3 OH242507 9.364 3.096 19.519 0.3080 -0.8137 -0.4316 29295TIP3 H142508 9.389 3.139 19.438 -0.5362 0.0246 -0.2764 29295TIP3 H242509 9.445 3.060 19.554 0.9757 0.2696 -0.8161 29296TIP3 OH242510 8.932 3.354 3.766 -0.4712 0.3414 -0.8607 29296TIP3 H142511 8.925 3.271 3.719 -1.7228 0.0692 -0.2325 29296TIP3 H242512 8.992 3.335 3.839 -1.4671 -0.2960 -0.1815 29297TIP3 OH242513 4.257 5.852 22.057 -0.0027 -0.6626 0.2557 29297TIP3 H142514 4.206 5.792 22.001 0.6815 -1.1985 0.1840 29297TIP3 H242515 4.320 5.795 22.101 -0.4797 -0.2334 1.5331 29298TIP3 OH242516 10.665 0.810 1.370 0.0061 -0.1660 0.3566 29298TIP3 H142517 10.666 0.798 1.465 -0.0759 3.7077 1.0088 29298TIP3 H242518 10.592 0.757 1.339 -1.5658 0.4050 2.8439 29299TIP3 OH242519 2.792 7.453 20.761 -0.5303 -0.4557 -0.4257 29299TIP3 H142520 2.848 7.444 20.684 -1.8425 0.4512 -1.5219 29299TIP3 H242521 2.834 7.520 20.814 -0.3121 -0.1274 -1.0045 29300TIP3 OH242522 5.594 4.622 3.441 -0.2163 -0.5557 -0.2482 29300TIP3 H142523 5.501 4.612 3.423 -0.6002 0.8808 0.8036 29300TIP3 H242524 5.621 4.699 3.390 -0.0272 0.0957 0.8148 29301TIP3 OH242525 3.472 11.544 22.081 0.3007 0.2557 0.0104 29301TIP3 H142526 3.459 11.459 22.038 1.0446 -0.0248 0.3225 29301TIP3 H242527 3.393 11.557 22.133 0.3709 -0.4576 0.3090 29302TIP3 OH242528 7.973 1.966 2.040 -0.6904 -0.2924 -0.1339 29302TIP3 H142529 7.999 1.885 2.085 -1.4763 -0.8312 -0.6269 29302TIP3 H242530 8.041 2.029 2.063 -0.3441 -0.9503 0.6796 29303TIP3 OH242531 9.469 3.195 0.060 0.5163 -0.6562 -0.2567 29303TIP3 H142532 9.560 3.193 0.088 0.2040 1.3750 1.0686 29303TIP3 H242533 9.452 3.287 0.038 -1.7729 -0.5390 1.6006 29304TIP3 OH242534 0.061 10.259 2.361 -0.0239 -0.5068 -0.5079 29304TIP3 H142535 0.122 10.229 2.429 0.9340 1.5091 -0.3898 29304TIP3 H242536 -0.007 10.305 2.409 -0.0927 -0.2719 -0.8329 29305TIP3 OH242537 5.374 3.077 1.451 -0.1577 0.0122 -0.0516 29305TIP3 H142538 5.294 3.025 1.460 1.0416 -2.5715 -2.5773 29305TIP3 H242539 5.435 3.038 1.513 0.0290 -0.0680 -0.2815 29306TIP3 OH242540 0.691 9.164 20.406 0.0002 0.3779 0.2646 29306TIP3 H142541 0.678 9.253 20.372 -0.5360 0.3656 0.4284 29306TIP3 H242542 0.780 9.164 20.440 -0.4443 1.2623 1.4799 29307TIP3 OH242543 6.910 7.154 4.283 -0.3307 -0.4700 0.2875 29307TIP3 H142544 6.989 7.184 4.238 -1.3705 2.1383 0.0401 29307TIP3 H242545 6.874 7.087 4.226 0.5386 -0.1052 -0.7204 29308TIP3 OH242546 9.231 0.203 20.959 -0.0546 -0.7091 -0.3796 29308TIP3 H142547 9.219 0.291 20.994 -0.4008 0.0565 -2.2606 29308TIP3 H242548 9.208 0.212 20.866 -1.0699 -3.0067 -0.4118 29309TIP3 OH242549 5.693 2.087 0.235 0.3349 -0.6803 0.6298 29309TIP3 H142550 5.727 2.009 0.190 -0.3533 -0.9098 0.4916 29309TIP3 H242551 5.754 2.157 0.212 0.1629 -0.8671 -0.4063 29310TIP3 OH242552 6.421 1.608 20.133 -0.5418 0.0913 -0.3319 29310TIP3 H142553 6.382 1.532 20.089 -0.7332 0.4044 -0.7042 29310TIP3 H242554 6.367 1.620 20.211 0.0300 -0.6968 0.1956 29311TIP3 OH242555 6.662 5.385 3.743 0.0082 -0.5492 -0.3643 29311TIP3 H142556 6.642 5.470 3.705 -0.9061 -0.8397 -0.5392 29311TIP3 H242557 6.646 5.323 3.672 -1.4819 -1.0718 0.3906 29312TIP3 OH242558 5.175 5.759 3.068 0.2274 -0.7953 0.0318 29312TIP3 H142559 5.265 5.786 3.049 -0.4318 1.3257 -0.3111 29312TIP3 H242560 5.185 5.678 3.119 2.3083 -0.5417 0.1324 29313TIP3 OH242561 10.607 10.498 19.429 0.0097 0.1763 -0.2166 29313TIP3 H142562 10.529 10.469 19.477 1.4378 -0.0035 2.1550 29313TIP3 H242563 10.598 10.459 19.343 -2.1895 -0.3815 0.2035 29314TIP3 OH242564 6.083 8.803 0.473 -0.2219 -0.1412 0.3835 29314TIP3 H142565 5.993 8.801 0.442 0.2740 1.1772 -1.3228 29314TIP3 H242566 6.124 8.727 0.432 -0.2240 0.0774 -0.0302 29315TIP3 OH242567 4.901 9.744 20.371 -0.4527 0.2955 -0.6373 29315TIP3 H142568 4.979 9.719 20.421 -1.9238 0.6216 2.0262 29315TIP3 H242569 4.899 9.840 20.376 -0.4211 0.3664 -1.7209 29316TIP3 OH242570 10.740 3.912 1.192 0.0318 -0.3405 -0.3966 29316TIP3 H142571 10.672 3.979 1.203 0.5129 0.1677 -0.5040 29316TIP3 H242572 10.739 3.892 1.099 1.4251 1.1801 -0.7932 29317TIP3 OH242573 6.531 6.592 3.561 0.4056 0.2399 0.0950 29317TIP3 H142574 6.498 6.647 3.632 -2.2621 -0.3984 -0.5612 29317TIP3 H242575 6.454 6.547 3.527 2.2252 -2.7055 -0.4559 29318TIP3 OH242576 5.303 7.009 4.136 0.2992 0.0351 -0.1631 29318TIP3 H142577 5.382 6.992 4.188 1.8008 0.0829 -2.2754 29318TIP3 H242578 5.245 6.936 4.157 2.1364 -1.6964 -0.7254 29319TIP3 OH242579 5.222 4.943 2.180 0.2900 -0.3180 0.2298 29319TIP3 H142580 5.303 4.992 2.165 0.2499 -0.3670 -0.1719 29319TIP3 H242581 5.168 4.999 2.235 -0.2433 0.6090 -1.1937 29320TIP3 OH242582 8.048 2.696 0.345 0.0068 -0.1871 0.1877 29320TIP3 H142583 8.099 2.616 0.331 -0.3359 -0.6962 1.6461 29320TIP3 H242584 8.092 2.762 0.292 1.2910 -0.9539 0.2491 29321TIP3 OH242585 9.125 10.027 1.152 -0.6834 -0.1830 -0.4737 29321TIP3 H142586 9.075 10.108 1.160 0.4458 0.5321 -0.3417 29321TIP3 H242587 9.105 9.995 1.064 -1.3358 0.1041 -0.4342 29322TIP3 OH242588 5.107 1.066 21.807 -0.1093 -0.4089 0.1430 29322TIP3 H142589 5.200 1.078 21.829 -0.4862 0.6873 1.2351 29322TIP3 H242590 5.089 1.133 21.741 0.0334 -1.0747 -0.5826 29323TIP3 OH242591 8.758 11.514 3.024 -0.0416 0.4122 -0.2702 29323TIP3 H142592 8.852 11.518 3.042 0.1709 -0.0039 -1.2268 29323TIP3 H242593 8.723 11.460 3.095 0.7367 -1.0297 -0.9443 29324TIP3 OH242594 1.696 1.905 22.245 -0.6472 0.1341 -0.1060 29324TIP3 H142595 1.676 1.819 22.281 -1.5650 -0.6499 -2.3374 29324TIP3 H242596 1.629 1.919 22.178 -1.1532 3.0426 0.8482 29325TIP3 OH242597 7.913 2.532 2.239 -0.5489 0.7112 0.4863 29325TIP3 H142598 7.976 2.603 2.254 0.3872 0.2385 -0.9851 29325TIP3 H242599 7.862 2.562 2.164 -0.5457 0.0920 0.2327 29326TIP3 OH242600 2.026 6.983 20.677 0.0069 0.5112 -0.2534 29326TIP3 H142601 2.049 7.074 20.700 0.7595 0.1779 0.3444 29326TIP3 H242602 2.060 6.971 20.589 -0.3226 0.8889 -0.4360 29327TIP3 OH242603 9.041 9.432 21.575 0.1229 0.9967 -0.1133 29327TIP3 H142604 9.071 9.344 21.599 0.6894 1.4747 0.9746 29327TIP3 H242605 8.948 9.433 21.596 -0.0886 0.3971 -0.9363 29328TIP3 OH242606 6.169 2.318 1.423 0.3329 0.1116 0.1902 29328TIP3 H142607 6.183 2.379 1.495 -1.9434 0.6035 0.2868 29328TIP3 H242608 6.131 2.371 1.353 0.4641 -0.7713 -0.5862 29329TIP3 OH242609 11.301 7.706 3.027 0.0079 0.9589 -0.0681 29329TIP3 H142610 11.243 7.713 2.951 -1.2357 0.5465 0.7933 29329TIP3 H242611 11.294 7.615 3.054 0.4874 1.0835 0.5002 29330TIP3 OH242612 9.197 4.760 4.363 -0.4507 -0.1037 -0.1883 29330TIP3 H142613 9.160 4.845 4.387 -2.0360 -0.1239 -2.2359 29330TIP3 H242614 9.289 4.779 4.343 -0.2223 0.6740 1.4097 29331TIP3 OH242615 5.362 9.436 1.131 -0.7898 0.1717 -0.4784 29331TIP3 H142616 5.350 9.466 1.221 0.1635 -2.1416 0.4918 29331TIP3 H242617 5.438 9.486 1.099 0.9528 -1.2697 1.1866 29332TIP3 OH242618 5.827 2.419 22.472 0.2513 0.3318 0.2458 29332TIP3 H142619 5.868 2.467 22.400 2.7446 1.7885 2.4538 29332TIP3 H242620 5.748 2.470 22.492 -0.5408 -0.1597 -1.4441 29333TIP3 OH242621 11.500 5.669 19.199 0.2944 -0.4906 -0.7433 29333TIP3 H142622 11.500 5.657 19.294 -0.2322 0.3752 -0.6168 29333TIP3 H242623 11.412 5.643 19.172 0.2624 -0.2070 -0.9121 29334TIP3 OH242624 7.700 9.207 2.118 -0.2384 -0.3877 -0.0980 29334TIP3 H142625 7.747 9.143 2.170 -0.1657 0.6642 1.1857 29334TIP3 H242626 7.683 9.163 2.034 -0.5362 -2.1912 0.8694 29335TIP3 OH242627 8.106 4.135 3.991 0.9012 0.2689 0.5765 29335TIP3 H142628 8.042 4.171 3.931 0.4208 0.3113 1.1008 29335TIP3 H242629 8.109 4.198 4.063 1.3588 0.1485 0.6628 29336TIP3 OH242630 5.520 11.117 0.705 0.7635 0.0121 -0.2572 29336TIP3 H142631 5.570 11.047 0.663 0.0891 -1.8145 1.8054 29336TIP3 H242632 5.429 11.087 0.700 0.4015 0.9961 0.2141 29337TIP3 OH242633 10.119 4.440 3.338 0.1371 0.2707 0.0033 29337TIP3 H142634 10.031 4.455 3.372 0.1893 -0.5563 0.5298 29337TIP3 H242635 10.119 4.348 3.312 1.2923 -0.1396 1.3742 29338TIP3 OH242636 0.210 8.564 21.163 -0.2650 -0.3709 -0.6574 29338TIP3 H142637 0.302 8.593 21.169 -0.0988 -0.9188 -0.5259 29338TIP3 H242638 0.199 8.505 21.237 -0.7811 -0.1686 -0.5717 29339TIP3 OH242639 6.288 4.693 4.682 -0.6083 0.4932 0.4931 29339TIP3 H142640 6.210 4.640 4.699 -0.5025 0.7240 1.8660 29339TIP3 H242641 6.260 4.759 4.619 -0.6988 -1.2533 -1.3602 29340TIP3 OH242642 4.739 9.866 20.986 0.2841 0.1906 -0.1224 29340TIP3 H142643 4.828 9.893 20.963 -0.1161 1.2581 -0.5295 29340TIP3 H242644 4.683 9.919 20.929 -0.6896 1.2777 1.7170 29341TIP3 OH242645 5.921 5.998 3.667 0.4814 -0.1410 0.1405 29341TIP3 H142646 5.851 5.933 3.676 0.2065 -0.2564 -2.2872 29341TIP3 H242647 6.000 5.952 3.695 -0.0335 -0.8128 0.5254 29342TIP3 OH242648 4.644 4.513 0.794 -0.3180 0.2585 0.1398 29342TIP3 H142649 4.616 4.445 0.732 -1.7468 -1.7395 2.7838 29342TIP3 H242650 4.738 4.499 0.803 -0.2313 0.0569 -0.9584 29343TIP3 OH242651 10.149 8.811 0.088 -0.0067 0.1429 0.0457 29343TIP3 H142652 10.141 8.813 0.183 -0.0144 0.4249 0.0403 29343TIP3 H242653 10.237 8.845 0.071 -0.1881 0.5640 -0.0694 29344TIP3 OH242654 0.312 0.287 3.303 -0.3822 0.2190 0.1026 29344TIP3 H142655 0.301 0.381 3.319 1.1152 0.3487 0.5361 29344TIP3 H242656 0.223 0.252 3.307 -0.7662 1.1775 2.8348 29345TIP3 OH242657 7.762 9.885 19.870 -0.0565 -0.1452 -0.5374 29345TIP3 H142658 7.673 9.871 19.840 -0.0034 -0.7179 -0.4297 29345TIP3 H242659 7.810 9.912 19.792 -0.3787 0.4353 -0.5416 29346TIP3 OH242660 4.801 6.482 21.801 0.8496 -0.0032 0.0669 29346TIP3 H142661 4.738 6.450 21.737 2.0381 0.3245 -1.3191 29346TIP3 H242662 4.859 6.407 21.816 -0.0130 -0.4115 1.5887 29347TIP3 OH242663 2.858 4.872 1.110 0.1980 0.5609 -0.2254 29347TIP3 H142664 2.774 4.882 1.065 1.0933 0.0956 -2.1092 29347TIP3 H242665 2.843 4.802 1.174 -1.3617 1.8545 0.9215 29348TIP3 OH242666 10.509 8.977 3.808 0.3128 0.1561 0.4067 29348TIP3 H142667 10.536 8.886 3.821 2.4617 0.6422 -0.2558 29348TIP3 H242668 10.555 9.004 3.729 -0.9093 1.6170 0.1514 29349TIP3 OH242669 10.905 8.244 20.991 -0.1857 -0.6663 0.3727 29349TIP3 H142670 10.858 8.298 20.928 -0.8890 0.5509 1.8716 29349TIP3 H242671 10.971 8.302 21.028 0.6558 -1.5517 0.2932 29350TIP3 OH242672 6.821 7.870 3.551 0.1689 -0.0189 0.5091 29350TIP3 H142673 6.762 7.794 3.549 1.5093 -1.1152 0.6217 29350TIP3 H242674 6.778 7.935 3.496 -0.2297 -1.4992 -1.0356 29351TIP3 OH242675 7.819 8.977 19.360 -1.2628 -0.7249 0.1755 29351TIP3 H142676 7.724 8.971 19.345 -1.1469 -0.4211 -0.7729 29351TIP3 H242677 7.843 8.891 19.395 -2.1871 -0.1631 2.3557 29352TIP3 OH242678 4.880 1.653 1.961 -0.3022 0.1896 -0.2278 29352TIP3 H142679 4.970 1.685 1.957 -0.6087 1.1678 0.4243 29352TIP3 H242680 4.878 1.597 2.039 -0.3585 0.4730 -0.0275 29353TIP3 OH242681 5.052 6.735 1.653 -0.0504 -0.7282 -0.1871 29353TIP3 H142682 5.024 6.747 1.744 -0.0675 0.4774 -0.3405 29353TIP3 H242683 5.105 6.812 1.633 -1.1305 -0.3018 -1.6085 29354TIP3 OH242684 9.951 0.751 0.499 -0.7126 -0.5281 -0.0776 29354TIP3 H142685 10.013 0.780 0.565 0.2451 -1.2167 -0.6463 29354TIP3 H242686 9.999 0.685 0.449 -1.3913 0.0042 -1.4773 29355TIP3 OH242687 11.425 2.876 21.443 0.6933 0.1302 0.3589 29355TIP3 H142688 11.355 2.840 21.497 0.2494 0.7223 0.1860 29355TIP3 H242689 11.407 2.843 21.355 0.7437 0.1248 0.3512 29356TIP3 OH242690 10.088 10.294 2.714 0.0834 0.3188 0.2537 29356TIP3 H142691 10.145 10.223 2.684 2.9472 1.9145 1.5264 29356TIP3 H242692 10.000 10.256 2.712 0.8917 -1.8549 -3.2230 29357TIP3 OH242693 7.633 10.227 21.246 0.2868 -0.4068 -0.1333 29357TIP3 H142694 7.658 10.136 21.263 1.0524 -0.1345 0.2509 29357TIP3 H242695 7.637 10.269 21.332 -1.3661 -0.2992 -0.0701 29358TIP3 OH242696 5.346 6.087 1.845 -0.0490 0.3957 0.8669 29358TIP3 H142697 5.432 6.046 1.842 -0.1394 0.2683 -0.6383 29358TIP3 H242698 5.344 6.133 1.930 2.0830 1.6624 0.3090 29359TIP3 OH242699 4.152 1.993 21.121 0.4857 -0.3450 -0.5563 29359TIP3 H142700 4.064 1.962 21.141 -0.4742 2.2845 -0.2968 29359TIP3 H242701 4.204 1.971 21.198 -0.6296 0.3800 0.4314 29360TIP3 OH242702 5.005 0.812 3.106 -0.4093 0.0654 -0.2828 29360TIP3 H142703 4.989 0.719 3.090 0.9215 0.0829 -2.0096 29360TIP3 H242704 5.043 0.815 3.194 -1.7126 -0.8390 0.3490 29361TIP3 OH242705 3.471 9.135 3.915 -0.2221 0.1016 -0.0997 29361TIP3 H142706 3.459 9.073 3.987 -1.5838 -0.2239 -0.5819 29361TIP3 H242707 3.479 9.081 3.837 -0.0163 0.4917 -0.3568 29362TIP3 OH242708 9.354 5.414 2.661 -0.1216 -0.0928 0.2877 29362TIP3 H142709 9.330 5.326 2.633 1.3193 0.0569 -1.6486 29362TIP3 H242710 9.271 5.461 2.666 -0.7381 -1.0209 -0.7156 29363TIP3 OH242711 4.092 7.289 22.010 0.3219 -0.5636 0.2455 29363TIP3 H142712 4.043 7.342 22.073 -1.5317 -1.0004 -0.7714 29363TIP3 H242713 4.043 7.296 21.928 1.2361 -2.0763 -0.4910 29364TIP3 OH242714 7.185 0.588 20.336 0.4425 0.4691 0.1337 29364TIP3 H142715 7.190 0.522 20.405 -0.7781 -0.8158 -0.9294 29364TIP3 H242716 7.110 0.643 20.360 1.5760 1.6423 1.1203 29365TIP3 OH242717 8.497 11.366 22.217 -0.2986 0.4463 0.2952 29365TIP3 H142718 8.508 11.286 22.165 2.3482 0.3098 0.9272 29365TIP3 H242719 8.411 11.399 22.192 -0.6541 -1.5615 -1.4191 29366TIP3 OH242720 7.267 6.324 1.865 -0.3201 -0.1221 0.5607 29366TIP3 H142721 7.216 6.387 1.915 0.2165 -1.5610 3.0752 29366TIP3 H242722 7.331 6.288 1.927 1.6041 -0.7737 -1.6106 29367TIP3 OH242723 8.434 6.975 20.782 -0.8079 0.2449 -0.3240 29367TIP3 H142724 8.454 6.881 20.773 -1.5486 0.2380 -2.6651 29367TIP3 H242725 8.342 6.977 20.810 -0.7926 0.2807 -0.2791 29368TIP3 OH242726 1.643 8.882 21.924 0.6470 -0.4789 -0.4882 29368TIP3 H142727 1.663 8.966 21.883 2.5265 -1.3105 -1.3656 29368TIP3 H242728 1.645 8.819 21.852 -2.1299 -1.1453 -0.0989 29369TIP3 OH242729 7.102 6.583 2.030 0.3039 -0.2724 -0.0325 29369TIP3 H142730 7.170 6.639 1.994 -1.1997 0.5273 -1.7659 29369TIP3 H242731 7.024 6.638 2.032 -0.6002 -1.5267 0.7641 29370TIP3 OH242732 3.744 6.915 0.307 -0.2751 -0.5941 -0.2146 29370TIP3 H142733 3.727 6.882 0.219 1.6214 -2.2348 -0.0339 29370TIP3 H242734 3.794 6.846 0.350 1.1209 1.2159 1.2930 29371TIP3 OH242735 0.676 10.340 2.346 0.2902 -0.3098 0.0374 29371TIP3 H142736 0.688 10.412 2.408 0.9488 -0.3325 -0.0569 29371TIP3 H242737 0.687 10.381 2.260 -2.4524 0.1103 -0.2076 29372TIP3 OH242738 2.028 0.256 2.651 -0.4328 0.6444 -0.1605 29372TIP3 H142739 2.002 0.247 2.560 -1.1934 -0.6736 0.1603 29372TIP3 H242740 2.123 0.247 2.650 -0.4800 0.1936 -0.7682 29373TIP3 OH242741 2.511 4.264 1.370 0.4078 -0.3909 -0.0090 29373TIP3 H142742 2.588 4.283 1.318 0.1220 -2.8265 -1.4805 29373TIP3 H242743 2.440 4.257 1.306 -0.8835 0.8854 1.2125 29374TIP3 OH242744 5.972 4.891 1.690 -0.0229 0.2786 -0.1154 29374TIP3 H142745 6.068 4.892 1.700 -0.1343 1.6687 1.0323 29374TIP3 H242746 5.958 4.850 1.604 1.5875 -0.0671 -0.2555 29375TIP3 OH242747 9.219 0.294 20.696 0.2049 1.0074 0.2902 29375TIP3 H142748 9.279 0.348 20.645 -0.2691 -0.6989 -2.2521 29375TIP3 H242749 9.135 0.341 20.691 0.3171 1.1834 0.0650 29376TIP3 OH242750 5.750 4.676 4.386 -0.6903 0.0892 -0.1375 29376TIP3 H142751 5.722 4.695 4.297 0.2514 -0.1743 -0.5092 29376TIP3 H242752 5.698 4.601 4.413 -0.3276 -0.4200 -0.8208 29377TIP3 OH242753 6.659 1.790 0.162 0.8695 0.6661 0.4956 29377TIP3 H142754 6.658 1.885 0.170 -1.7071 0.7373 0.3006 29377TIP3 H242755 6.705 1.759 0.239 0.2329 2.0409 1.4608 29378TIP3 OH242756 0.155 3.036 0.249 0.4674 -0.4406 0.7764 29378TIP3 H142757 0.125 3.116 0.207 -0.1206 -0.3782 1.2985 29378TIP3 H242758 0.141 3.051 0.342 0.4243 -1.1199 0.8848 29379TIP3 OH242759 8.975 3.498 21.162 0.1592 0.3743 -0.6125 29379TIP3 H142760 8.959 3.476 21.254 -0.9579 -0.2804 -0.9417 29379TIP3 H242761 9.071 3.497 21.154 0.2791 0.5450 0.5602 29380TIP3 OH242762 7.874 2.842 3.050 -0.2112 0.4894 0.1256 29380TIP3 H142763 7.881 2.807 2.961 0.4521 0.8199 0.0383 29380TIP3 H242764 7.784 2.876 3.056 -1.1121 -1.7735 0.4434 29381TIP3 OH242765 3.128 0.936 1.611 0.1267 0.3930 0.1996 29381TIP3 H142766 3.072 1.012 1.598 0.1435 0.8655 2.4154 29381TIP3 H242767 3.217 0.971 1.609 0.1230 0.5727 1.6370 29382TIP3 OH242768 0.146 0.988 20.321 -0.0438 0.2948 0.1950 29382TIP3 H142769 0.148 1.044 20.399 -1.3509 0.3631 0.1991 29382TIP3 H242770 0.090 0.914 20.347 0.4072 -0.2317 -0.3220 29383TIP3 OH242771 7.668 2.574 3.686 -0.4935 0.8124 0.0283 29383TIP3 H142772 7.643 2.589 3.777 2.6382 1.2480 0.9346 29383TIP3 H242773 7.729 2.644 3.666 1.0531 -0.8348 -1.4458 29384TIP3 OH242774 4.944 5.614 21.629 -0.0455 0.2955 -0.0140 29384TIP3 H142775 4.936 5.683 21.695 -1.7521 -1.0996 1.3429 29384TIP3 H242776 5.035 5.617 21.601 0.3433 1.9181 1.3114 29385TIP3 OH242777 5.520 1.408 21.559 0.1558 -0.2709 -0.1548 29385TIP3 H142778 5.567 1.359 21.627 0.1838 0.3597 0.2825 29385TIP3 H242779 5.461 1.466 21.607 -0.3759 -0.3595 -0.6841 29386TIP3 OH242780 3.424 2.665 2.180 0.1566 0.3563 -0.0106 29386TIP3 H142781 3.510 2.706 2.176 0.4657 -0.2771 0.0760 29386TIP3 H242782 3.405 2.658 2.274 0.0173 0.4723 -0.0286 29387TIP3 OH242783 4.689 3.729 21.193 -0.1659 0.5894 -0.5738 29387TIP3 H142784 4.632 3.660 21.158 2.6461 -1.5286 -1.3850 29387TIP3 H242785 4.749 3.749 21.122 0.5602 2.2422 0.4355 29388TIP3 OH242786 10.765 0.989 3.822 -0.4196 0.0930 -0.0560 29388TIP3 H142787 10.734 0.920 3.763 1.7657 0.1259 -1.3472 29388TIP3 H242788 10.788 0.942 3.903 -0.9172 -0.3639 -0.1744 29389TIP3 OH242789 5.519 7.372 22.223 -0.9118 -0.4101 -0.4437 29389TIP3 H142790 5.486 7.376 22.313 0.8678 -1.4609 0.2885 29389TIP3 H242791 5.514 7.463 22.192 -2.8515 -0.2442 0.1773 29390TIP3 OH242792 1.060 3.184 0.998 0.3445 0.2928 -0.1207 29390TIP3 H142793 1.112 3.186 1.078 -1.2553 0.3889 0.9713 29390TIP3 H242794 1.065 3.274 0.964 1.9758 -0.0293 -0.8031 29391TIP3 OH242795 6.875 7.755 4.223 -0.2973 0.6466 -0.2341 29391TIP3 H142796 6.939 7.733 4.290 -0.0893 0.3145 -0.5341 29391TIP3 H242797 6.802 7.696 4.238 -0.8937 1.5721 0.6111 29392TIP3 OH242798 2.208 4.044 3.295 -0.0960 0.3038 -0.6747 29392TIP3 H142799 2.199 3.992 3.375 -0.0544 1.3780 0.0573 29392TIP3 H242800 2.302 4.059 3.287 -0.1180 0.3710 -0.8091 29393TIP3 OH242801 2.782 1.213 2.586 -0.3482 0.5208 0.4124 29393TIP3 H142802 2.858 1.180 2.538 -1.2778 0.3415 -1.0094 29393TIP3 H242803 2.756 1.141 2.643 -1.5456 -0.8045 -1.6882 29394TIP3 OH242804 2.064 0.528 2.628 0.3012 0.5927 0.6543 29394TIP3 H142805 2.037 0.437 2.637 1.0325 0.3638 0.6201 29394TIP3 H242806 1.984 0.575 2.604 -0.3163 0.1519 1.8003 29395TIP3 OH242807 3.387 7.382 19.229 -0.0977 0.5325 -0.0735 29395TIP3 H142808 3.294 7.405 19.230 0.4004 2.8833 -1.2907 29395TIP3 H242809 3.393 7.306 19.172 -1.3310 -0.0912 0.5931 29396TIP3 OH242810 10.904 9.163 1.074 0.2466 -0.7608 -0.2827 29396TIP3 H142811 10.964 9.189 1.144 -1.1854 -0.4013 0.8555 29396TIP3 H242812 10.941 9.082 1.039 1.4082 -0.5286 0.3608 29397TIP3 OH242813 0.449 0.740 19.390 0.3325 0.7496 -0.1798 29397TIP3 H142814 0.379 0.805 19.390 0.0940 0.5563 1.7973 29397TIP3 H242815 0.419 0.671 19.331 -0.4344 1.3882 -0.5418 29398TIP3 OH242816 5.824 0.640 22.440 0.4026 0.2937 -0.3148 29398TIP3 H142817 5.900 0.588 22.413 -0.1698 0.3142 -2.0541 29398TIP3 H242818 5.805 0.610 22.529 3.4519 1.4661 0.8720 29399TIP3 OH242819 6.857 2.554 1.736 0.5594 0.5407 -0.5800 29399TIP3 H142820 6.881 2.646 1.731 0.6989 0.5300 -0.1951 29399TIP3 H242821 6.762 2.554 1.732 0.6023 0.6032 -1.8522 29400TIP3 OH242822 5.076 8.108 4.226 0.0334 0.5245 -0.0419 29400TIP3 H142823 5.123 8.072 4.151 1.1643 0.2839 0.7577 29400TIP3 H242824 5.081 8.040 4.292 -1.4101 0.5312 0.0855 29401TIP3 OH242825 5.224 10.580 21.050 -0.3730 0.4181 0.1362 29401TIP3 H142826 5.288 10.511 21.070 0.5904 1.6756 1.6258 29401TIP3 H242827 5.207 10.622 21.134 -1.0874 1.8590 -0.6839 29402TIP3 OH242828 11.289 9.437 20.104 0.4200 0.0868 -0.5407 29402TIP3 H142829 11.225 9.484 20.051 0.8091 0.9039 -0.3129 29402TIP3 H242830 11.254 9.348 20.113 0.4979 -0.1552 -2.4002 29403TIP3 OH242831 2.782 9.307 20.865 -0.0931 0.2123 0.5834 29403TIP3 H142832 2.823 9.335 20.783 0.6333 -1.3743 0.3652 29403TIP3 H242833 2.710 9.250 20.837 -0.3895 0.3564 1.0436 29404TIP3 OH242834 1.435 6.458 20.151 -0.2585 -0.3039 -0.6049 29404TIP3 H142835 1.342 6.471 20.130 -0.6589 -0.9688 0.6438 29404TIP3 H242836 1.445 6.496 20.238 0.8096 0.3446 -0.9940 29405TIP3 OH242837 6.080 5.890 20.228 0.0687 -0.0725 0.0270 29405TIP3 H142838 6.151 5.826 20.237 0.1990 0.0350 -0.2208 29405TIP3 H242839 6.122 5.974 20.245 0.2320 0.0963 -1.1132 29406TIP3 OH242840 10.869 1.950 2.305 -0.0358 -0.1029 -0.4541 29406TIP3 H142841 10.924 1.886 2.260 -0.5146 -1.3566 0.6948 29406TIP3 H242842 10.808 1.898 2.356 -0.3467 1.2755 0.6432 29407TIP3 OH242843 10.183 2.502 22.071 -0.1954 0.1833 -0.3254 29407TIP3 H142844 10.213 2.553 21.996 -0.4997 2.6530 1.1156 29407TIP3 H242845 10.092 2.530 22.084 0.0222 0.2372 1.2725 29408TIP3 OH242846 1.495 6.910 22.182 0.6410 -0.6134 -0.1274 29408TIP3 H142847 1.483 6.877 22.093 0.7043 1.7262 -1.0585 29408TIP3 H242848 1.410 6.897 22.224 0.7672 -2.2337 -0.3153 29409TIP3 OH242849 8.307 5.092 0.531 0.1243 -0.4041 0.4762 29409TIP3 H142850 8.301 5.181 0.497 0.4709 -0.1840 0.9958 29409TIP3 H242851 8.222 5.053 0.510 -0.4649 0.4115 1.2782 29410TIP3 OH242852 0.156 2.515 0.330 -0.1570 -0.2362 0.8273 29410TIP3 H142853 0.106 2.476 0.259 1.0817 0.5689 -0.5546 29410TIP3 H242854 0.108 2.492 0.409 -1.4983 -1.2987 -0.2477 29411TIP3 OH242855 10.805 11.101 3.283 -0.4712 0.3958 0.1221 29411TIP3 H142856 10.806 11.171 3.217 -0.8115 0.2505 -0.0394 29411TIP3 H242857 10.830 11.022 3.235 1.7866 0.6963 0.6748 29412TIP3 OH242858 10.385 6.958 22.118 -0.2408 0.1880 -0.1819 29412TIP3 H142859 10.407 6.937 22.028 -1.1778 -1.4657 -0.0638 29412TIP3 H242860 10.403 7.051 22.126 2.4108 -0.1297 -1.3089 29413TIP3 OH242861 11.033 11.157 2.545 -0.0354 -0.6282 0.4804 29413TIP3 H142862 10.998 11.185 2.630 -1.6023 1.9265 -0.8518 29413TIP3 H242863 10.995 11.070 2.530 -1.9672 0.0366 1.2482 29414TIP3 OH242864 3.926 3.243 19.218 -0.1735 0.3680 -0.4738 29414TIP3 H142865 3.941 3.165 19.164 0.2198 0.3894 -0.3974 29414TIP3 H242866 3.865 3.296 19.166 -0.9139 -0.2571 -0.2633 29415TIP3 OH242867 6.150 6.342 4.278 -0.0379 -0.2935 -0.4189 29415TIP3 H142868 6.163 6.291 4.358 -0.0830 1.4222 0.7520 29415TIP3 H242869 6.055 6.353 4.271 0.0340 1.1732 0.4268 29416TIP3 OH242870 4.982 6.605 3.146 0.4699 -0.5615 0.6277 29416TIP3 H142871 4.964 6.698 3.162 0.3623 -0.2878 -0.8673 29416TIP3 H242872 5.068 6.604 3.105 0.1585 -1.0288 -0.0475 29417TIP3 OH242873 9.144 0.753 19.946 -0.0278 -0.0610 0.2122 29417TIP3 H142874 9.230 0.748 19.989 0.6973 1.4145 -0.9702 29417TIP3 H242875 9.090 0.804 20.005 0.7092 1.2270 -0.1814 29418TIP3 OH242876 1.834 7.934 22.279 -0.1342 -0.1962 0.3513 29418TIP3 H142877 1.815 8.025 22.302 -0.9726 -0.1297 -0.5928 29418TIP3 H242878 1.924 7.936 22.247 0.5592 -0.0467 2.1675 29419TIP3 OH242879 1.579 4.346 0.449 0.7630 -0.8124 0.2823 29419TIP3 H142880 1.528 4.418 0.411 2.1189 -1.3791 -2.8594 29419TIP3 H242881 1.514 4.277 0.466 -0.0049 -0.2220 -0.2030 29420TIP3 OH242882 4.587 3.429 3.849 -0.0327 0.3071 0.1337 29420TIP3 H142883 4.644 3.411 3.774 -1.0348 0.0749 -0.5901 29420TIP3 H242884 4.500 3.404 3.820 -0.3707 -0.2743 1.5701 29421TIP3 OH242885 2.672 2.486 22.434 -0.1883 -0.4178 0.3443 29421TIP3 H142886 2.733 2.514 22.366 -1.4163 -0.2270 -0.7110 29421TIP3 H242887 2.711 2.519 22.516 1.5936 -1.1253 -0.1631 29422TIP3 OH242888 10.312 6.178 2.024 0.6777 -0.0640 -0.4708 29422TIP3 H142889 10.390 6.127 2.001 -0.1089 -0.9893 -1.1534 29422TIP3 H242890 10.287 6.222 1.942 1.3414 1.4680 0.1033 29423TIP3 OH242891 2.512 6.691 2.270 -0.5615 -0.3794 -0.3357 29423TIP3 H142892 2.521 6.771 2.218 -0.6298 0.5749 1.0626 29423TIP3 H242893 2.585 6.694 2.331 -0.7358 -1.2460 -0.0802 29424TIP3 OH242894 2.601 1.068 1.348 -0.1425 -0.4732 0.0960 29424TIP3 H142895 2.543 1.135 1.384 0.9836 0.1693 0.7360 29424TIP3 H242896 2.568 0.986 1.386 0.2835 0.0576 1.6945 29425TIP3 OH242897 4.080 4.328 3.779 0.1793 0.2993 0.5576 29425TIP3 H142898 4.046 4.248 3.737 -0.8274 -0.3183 2.4446 29425TIP3 H242899 4.134 4.368 3.712 -0.9679 -0.8808 -1.1776 29426TIP3 OH242900 9.314 4.126 1.998 -0.0466 -0.2243 0.1384 29426TIP3 H142901 9.325 4.079 1.915 -0.6211 1.8911 -1.2171 29426TIP3 H242902 9.391 4.183 2.004 1.6507 -2.5244 2.7184 29427TIP3 OH242903 8.713 5.085 2.541 -0.0776 0.0136 0.1088 29427TIP3 H142904 8.739 5.085 2.449 -2.6095 -1.2384 -0.6802 29427TIP3 H242905 8.785 5.130 2.586 0.6344 1.8703 -2.6307 29428TIP3 OH242906 11.097 5.748 20.325 0.0404 -0.1505 0.3837 29428TIP3 H142907 11.046 5.672 20.354 -0.5037 0.7035 1.8041 29428TIP3 H242908 11.123 5.727 20.236 -1.6192 -1.2374 0.1011 29429TIP3 OH242909 5.791 2.789 3.011 0.2998 -0.4414 0.8365 29429TIP3 H142910 5.821 2.748 3.093 -0.0895 1.8632 2.2387 29429TIP3 H242911 5.868 2.835 2.978 0.6177 -1.8532 -0.4729 29430TIP3 OH242912 2.829 8.795 21.149 -0.1237 -0.5029 0.5066 29430TIP3 H142913 2.747 8.842 21.129 0.2879 -0.4850 -1.2884 29430TIP3 H242914 2.888 8.862 21.182 -1.0812 -0.6717 2.7561 29431TIP3 OH242915 6.647 1.807 22.296 -0.6384 -0.0453 0.2957 29431TIP3 H142916 6.709 1.878 22.307 -1.5454 1.0001 -0.9619 29431TIP3 H242917 6.673 1.765 22.214 0.0472 -1.3611 1.1549 29432TIP3 OH242918 10.028 4.434 20.953 -0.5024 -0.0539 -0.4031 29432TIP3 H142919 10.099 4.428 21.017 -0.3796 3.3199 -0.0486 29432TIP3 H242920 10.072 4.442 20.869 -0.5619 -0.2710 -0.4575 29433TIP3 OH242921 6.213 9.527 2.803 -0.4512 0.1556 -0.1659 29433TIP3 H142922 6.236 9.444 2.844 0.1551 1.1396 1.5707 29433TIP3 H242923 6.249 9.520 2.714 -0.9314 -1.6376 -0.2627 29434TIP3 OH242924 10.353 11.381 21.704 0.1429 -0.1080 -0.3122 29434TIP3 H142925 10.295 11.308 21.720 -2.4402 1.4168 -1.9546 29434TIP3 H242926 10.296 11.451 21.672 2.7179 1.9823 -0.7408 29435TIP3 OH242927 3.220 3.308 1.156 -0.2879 -0.1902 -0.5740 29435TIP3 H142928 3.197 3.399 1.174 1.9176 0.2645 0.2697 29435TIP3 H242929 3.259 3.310 1.069 -0.6322 -0.4140 -0.7352 29436TIP3 OH242930 5.690 5.670 3.909 0.6264 -0.1498 -0.2751 29436TIP3 H142931 5.595 5.681 3.906 0.5181 -0.4743 1.2160 29436TIP3 H242932 5.703 5.598 3.971 1.8509 -0.0590 -0.4191 29437TIP3 OH242933 6.148 3.855 3.195 -0.2118 0.1653 -0.4647 29437TIP3 H142934 6.101 3.936 3.213 0.2717 0.2645 0.4221 29437TIP3 H242935 6.176 3.824 3.282 2.0425 0.5481 -0.9838 29438TIP3 OH242936 8.047 10.577 20.251 0.0562 0.5462 0.3576 29438TIP3 H142937 8.116 10.609 20.309 -0.5239 0.8376 0.8926 29438TIP3 H242938 7.970 10.567 20.307 -0.0767 -0.7542 -0.0133 29439TIP3 OH242939 6.870 6.895 20.181 -0.2602 0.0694 0.2061 29439TIP3 H142940 6.882 6.960 20.112 1.4275 -0.5993 -0.1847 29439TIP3 H242941 6.823 6.823 20.138 0.5849 -0.2476 -0.2187 29440TIP3 OH242942 3.194 4.959 2.992 -0.2248 -0.3635 -0.3464 29440TIP3 H142943 3.288 4.975 2.991 -0.3185 0.2636 0.3048 29440TIP3 H242944 3.162 5.001 2.912 -0.0102 -0.2025 -0.3488 29441TIP3 OH242945 9.385 10.249 1.552 0.4698 -0.4159 0.4592 29441TIP3 H142946 9.440 10.222 1.479 -0.4662 1.3618 -1.0019 29441TIP3 H242947 9.298 10.261 1.513 -0.0887 0.4338 1.8921 29442TIP3 OH242948 4.464 4.439 2.339 0.4171 1.1158 0.2634 29442TIP3 H142949 4.427 4.524 2.317 2.1460 1.5266 -1.2070 29442TIP3 H242950 4.450 4.385 2.261 -0.1536 0.2016 0.9712 29443TIP3 OH242951 8.319 3.556 20.186 -0.3396 -0.2071 -0.2737 29443TIP3 H142952 8.236 3.579 20.144 -0.8605 -1.0772 0.2436 29443TIP3 H242953 8.319 3.605 20.268 -0.3456 -0.2028 -0.2767 29444TIP3 OH242954 0.323 8.553 2.925 -0.1105 -0.0404 -0.3515 29444TIP3 H142955 0.399 8.506 2.959 -0.7090 -0.6201 0.2065 29444TIP3 H242956 0.337 8.644 2.953 1.5977 0.3986 -2.3699 29445TIP3 OH242957 8.069 8.992 3.030 0.4395 0.1418 0.1123 29445TIP3 H142958 8.043 9.084 3.033 0.2469 0.0928 -0.0339 29445TIP3 H242959 8.023 8.956 2.955 0.8175 0.0145 -0.0599 29446TIP3 OH242960 10.967 6.018 3.240 0.1432 0.4225 0.0416 29446TIP3 H142961 10.970 6.028 3.144 0.3351 -0.7825 -0.0920 29446TIP3 H242962 10.876 6.035 3.263 0.0168 0.3764 -0.4068 29447TIP3 OH242963 6.740 6.130 2.025 -0.0907 0.8542 -0.1520 29447TIP3 H142964 6.756 6.222 2.003 -2.8316 2.3645 3.2629 29447TIP3 H242965 6.759 6.124 2.118 0.5938 -2.2947 -0.3883 29448TIP3 OH242966 8.961 0.166 0.895 -0.3573 -0.1563 0.0356 29448TIP3 H142967 8.960 0.158 0.799 -1.7668 2.9592 -0.3296 29448TIP3 H242968 8.873 0.138 0.922 -0.1767 -0.4151 0.3648 29449TIP3 OH242969 5.977 4.784 4.474 -0.4048 0.2491 0.2908 29449TIP3 H142970 5.903 4.738 4.433 1.2483 -1.3220 -1.0787 29449TIP3 H242971 6.014 4.720 4.535 2.1772 -0.6046 -1.9336 29450TIP3 OH242972 7.607 1.890 20.064 0.2429 -0.5971 -0.2274 29450TIP3 H142973 7.676 1.953 20.086 1.5458 -1.3550 -1.8558 29450TIP3 H242974 7.596 1.900 19.969 -2.8569 0.3895 0.1249 29451TIP3 OH242975 2.050 0.847 0.777 0.3906 0.3138 -0.2818 29451TIP3 H142976 1.995 0.901 0.720 -0.6550 1.9088 2.1169 29451TIP3 H242977 1.995 0.770 0.796 -0.6627 1.3982 1.2474 29452TIP3 OH242978 2.471 8.883 3.613 -0.4428 0.1699 -0.3335 29452TIP3 H142979 2.543 8.876 3.551 -0.7560 0.5236 -0.7349 29452TIP3 H242980 2.415 8.952 3.579 -1.8422 -1.1880 -0.9117 29453TIP3 OH242981 6.583 0.280 18.713 0.5301 0.5158 0.4675 29453TIP3 H142982 6.516 0.281 18.644 0.6868 -1.7382 0.1896 29453TIP3 H242983 6.662 0.311 18.670 0.0901 1.4845 0.3192 29454TIP3 OH242984 0.875 4.635 22.358 0.5146 0.3381 0.6359 29454TIP3 H142985 0.966 4.640 22.331 0.7567 1.9743 1.6264 29454TIP3 H242986 0.871 4.686 22.439 -1.0951 -0.4920 1.1308 29455TIP3 OH242987 2.754 8.349 3.731 -0.0241 0.5078 0.3495 29455TIP3 H142988 2.818 8.281 3.714 -1.2573 -0.5628 -0.1496 29455TIP3 H242989 2.806 8.429 3.742 1.5179 -0.6532 1.8989 29456TIP3 OH242990 10.518 3.167 2.658 0.0057 0.1061 -0.1395 29456TIP3 H142991 10.525 3.101 2.726 -0.8429 -2.0344 -1.9895 29456TIP3 H242992 10.548 3.122 2.578 -2.0636 1.4410 -1.7654 29457TIP3 OH242993 8.776 6.406 2.565 -0.0217 -0.2768 -0.0387 29457TIP3 H142994 8.848 6.464 2.592 1.7445 -1.6039 -1.6308 29457TIP3 H242995 8.700 6.440 2.612 1.4185 1.8016 0.9888 29458TIP3 OH242996 0.167 6.490 20.359 0.2035 -0.1237 -0.1054 29458TIP3 H142997 0.138 6.410 20.317 -0.4184 -0.3594 0.7358 29458TIP3 H242998 0.091 6.548 20.355 0.7303 0.5249 -0.9385 29459TIP3 OH242999 5.211 10.742 1.702 0.1534 -0.2046 0.6280 29459TIP3 H143000 5.148 10.813 1.703 0.7026 0.3100 -0.1616 29459TIP3 H243001 5.258 10.750 1.785 -1.1498 -0.9200 1.4612 29460TIP3 OH243002 4.979 1.335 22.280 0.4268 -0.0065 -0.2331 29460TIP3 H143003 4.929 1.281 22.219 -0.7430 0.8721 -0.0966 29460TIP3 H243004 4.993 1.417 22.232 0.9427 0.0858 0.0731 29461TIP3 OH243005 0.990 2.440 22.325 0.0103 0.8921 -0.1730 29461TIP3 H143006 0.914 2.498 22.329 -0.6842 -0.0061 -0.1485 29461TIP3 H243007 0.958 2.360 22.285 0.4289 -0.2971 1.7503 29462TIP3 OH243008 7.613 2.170 20.005 0.3201 0.6476 0.5092 29462TIP3 H143009 7.571 2.198 20.086 -1.1045 -3.0062 1.2393 29462TIP3 H243010 7.702 2.146 20.031 0.7191 1.9697 0.4014 29463TIP3 OH243011 8.928 2.985 3.325 0.1157 0.0998 0.2098 29463TIP3 H143012 9.003 2.927 3.314 0.4838 0.3057 1.4623 29463TIP3 H243013 8.852 2.928 3.312 0.4374 0.0926 -2.0451 29464TIP3 OH243014 5.802 6.671 4.358 -0.4495 -0.0985 -0.2729 29464TIP3 H143015 5.809 6.608 4.429 0.6139 0.3902 0.0911 29464TIP3 H243016 5.743 6.739 4.391 0.9979 0.7694 0.7025 29465TIP3 OH243017 9.102 0.967 18.986 -0.3414 0.1240 -0.1043 29465TIP3 H143018 9.176 0.932 19.036 -1.4015 -0.5189 1.0771 29465TIP3 H243019 9.060 0.889 18.948 0.5286 0.6098 -2.1780 29466TIP3 OH243020 4.715 5.230 4.344 0.1144 -0.7226 -0.2538 29466TIP3 H143021 4.739 5.314 4.384 -2.9605 0.5246 -0.7041 29466TIP3 H243022 4.691 5.174 4.418 1.0286 -0.8126 -0.0169 29467TIP3 OH243023 5.258 8.725 21.289 -0.3280 0.0037 -0.3054 29467TIP3 H143024 5.250 8.731 21.384 -1.4091 2.8017 -0.4570 29467TIP3 H243025 5.248 8.632 21.269 -1.5465 -0.4853 2.2034 29468TIP3 OH243026 3.025 2.931 21.453 0.2525 -0.0990 0.0246 29468TIP3 H143027 2.951 2.989 21.437 -2.2911 -3.0676 -0.0649 29468TIP3 H243028 3.033 2.927 21.548 -0.8319 -0.9898 0.0942 29469TIP3 OH243029 7.867 6.907 0.444 -0.4128 0.4901 0.0151 29469TIP3 H143030 7.891 6.937 0.356 -1.0321 -0.1285 -0.3798 29469TIP3 H243031 7.903 6.818 0.449 0.8646 1.0226 0.9362 29470TIP3 OH243032 1.406 5.101 0.731 0.5123 0.0368 -0.4449 29470TIP3 H143033 1.389 5.179 0.783 -0.4441 -0.3947 -0.0919 29470TIP3 H243034 1.495 5.112 0.699 0.5155 1.0926 -0.0868 29471TIP3 OH243035 3.346 1.279 0.345 -0.3181 -1.3034 -0.5582 29471TIP3 H143036 3.338 1.290 0.250 -2.6905 0.6385 -0.2243 29471TIP3 H243037 3.427 1.325 0.367 -2.4209 3.2538 -1.1435 29472TIP3 OH243038 3.555 2.023 2.440 0.1034 -0.3228 -0.7430 29472TIP3 H143039 3.465 2.013 2.410 0.3660 -0.3179 -1.5593 29472TIP3 H243040 3.566 2.117 2.454 0.0627 -0.2965 -0.8932 29473TIP3 OH243041 11.146 6.019 0.838 -0.1538 -0.0928 0.5319 29473TIP3 H143042 11.095 5.997 0.916 0.5609 -1.0391 0.7495 29473TIP3 H243043 11.128 5.947 0.777 -0.6774 0.6179 -0.1807 29474TIP3 OH243044 7.232 8.132 22.462 0.6145 -0.1324 0.4150 29474TIP3 H143045 7.275 8.051 22.491 -0.9481 -1.3588 -0.4963 29474TIP3 H243046 7.259 8.140 22.370 1.6657 1.0462 0.8007 29475TIP3 OH243047 0.555 10.159 21.300 0.2756 0.3452 -0.1444 29475TIP3 H143048 0.620 10.092 21.279 0.2925 0.3745 -0.1862 29475TIP3 H243049 0.606 10.238 21.316 0.3838 -0.0145 1.4526 29476TIP3 OH243050 5.458 8.943 1.746 0.3578 0.4533 0.2394 29476TIP3 H143051 5.410 8.892 1.811 0.8272 -0.1514 0.1167 29476TIP3 H243052 5.550 8.935 1.771 0.5648 0.0307 -0.6183 29477TIP3 OH243053 4.288 10.570 1.208 -0.2109 -0.1659 -0.0474 29477TIP3 H143054 4.324 10.658 1.220 -0.8096 0.4393 -2.1967 29477TIP3 H243055 4.361 10.517 1.177 0.2250 -0.5412 1.5534 29478TIP3 OH243056 0.085 1.260 0.431 0.3524 -0.0674 0.0025 29478TIP3 H143057 -0.007 1.238 0.419 0.0693 1.1744 -0.2580 29478TIP3 H243058 0.121 1.188 0.483 -1.1066 0.1833 1.4243 29479TIP3 OH243059 0.517 3.867 0.256 -0.1009 0.3796 -0.1255 29479TIP3 H143060 0.570 3.940 0.289 1.4137 -0.2400 -1.0611 29479TIP3 H243061 0.491 3.895 0.168 -3.2776 1.6031 1.0432 29480TIP3 OH243062 2.868 5.352 2.264 -0.0987 0.2639 -0.2767 29480TIP3 H143063 2.779 5.375 2.291 0.2173 -0.0284 1.1332 29480TIP3 H243064 2.868 5.359 2.169 -1.9382 -0.8152 -0.3956 29481TIP3 OH243065 10.099 10.792 2.840 0.5333 0.1515 -0.3161 29481TIP3 H143066 10.146 10.803 2.757 -0.5307 -2.4885 -1.3768 29481TIP3 H243067 10.007 10.780 2.813 -0.8230 4.2764 1.6186 29482TIP3 OH243068 6.963 2.813 20.593 -0.6496 0.3481 0.1676 29482TIP3 H143069 6.894 2.863 20.549 -0.6992 -0.1846 -0.3753 29482TIP3 H243070 6.922 2.729 20.612 0.1266 -0.3175 -1.0107 29483TIP3 OH243071 4.241 3.572 19.825 0.5894 0.3121 -0.1731 29483TIP3 H143072 4.212 3.508 19.760 0.0263 0.8883 -0.5041 29483TIP3 H243073 4.277 3.644 19.774 -1.7236 1.7019 -0.0027 29484TIP3 OH243074 2.949 2.101 2.070 -0.3810 0.4513 0.1654 29484TIP3 H143075 2.897 2.035 2.115 -1.5399 0.7939 -0.6225 29484TIP3 H243076 3.038 2.065 2.069 -0.9865 -1.0938 -0.2429 29485TIP3 OH243077 11.266 10.712 3.731 -0.2462 0.0113 -0.4181 29485TIP3 H143078 11.335 10.776 3.711 0.2685 -0.8697 -1.6374 29485TIP3 H243079 11.198 10.762 3.775 0.3554 1.2909 -0.8988 29486TIP3 OH243080 4.332 2.103 22.447 0.1753 0.5796 -0.4548 29486TIP3 H143081 4.280 2.169 22.492 0.0758 1.9097 -2.4060 29486TIP3 H243082 4.271 2.031 22.431 -0.1184 0.6377 0.3374 29487TIP3 OH243083 9.487 10.655 2.760 0.6132 -0.1053 -0.6115 29487TIP3 H143084 9.503 10.580 2.817 0.6998 0.3461 -0.0369 29487TIP3 H243085 9.555 10.650 2.693 1.6746 0.4151 0.4018 29488TIP3 OH243086 3.563 6.895 1.427 -0.0413 -0.0762 -0.5293 29488TIP3 H143087 3.489 6.938 1.471 -0.0337 -0.1980 -0.3957 29488TIP3 H243088 3.584 6.953 1.354 0.2098 0.3480 -0.1312 29489TIP3 OH243089 4.347 2.902 20.492 -0.2555 -0.6636 -0.0009 29489TIP3 H143090 4.356 2.941 20.579 -0.0153 -1.1397 0.1873 29489TIP3 H243091 4.359 2.976 20.431 -0.9625 -0.2222 0.3710 29490TIP3 OH243092 11.376 1.554 20.415 0.2308 -0.3183 0.1668 29490TIP3 H143093 11.412 1.562 20.503 2.2768 0.3898 -0.6561 29490TIP3 H243094 11.303 1.494 20.423 1.4944 -1.6854 2.0409 29491TIP3 OH243095 4.583 8.554 1.142 -0.5065 -0.5670 -0.3764 29491TIP3 H143096 4.489 8.541 1.131 -0.5571 -0.3047 -0.2475 29491TIP3 H243097 4.602 8.518 1.229 -0.2456 -1.8946 -0.9605 29492TIP3 OH243098 8.632 1.966 18.913 0.0560 0.5206 0.3662 29492TIP3 H143099 8.611 1.977 19.006 -1.7202 2.3028 -0.1797 29492TIP3 H243100 8.607 1.875 18.894 -1.9722 0.8699 1.1014 29493TIP3 OH243101 1.563 0.158 20.834 0.2052 0.2504 -0.2561 29493TIP3 H143102 1.643 0.116 20.867 -0.3300 0.5888 1.6211 29493TIP3 H243103 1.592 0.209 20.758 1.0562 -2.6226 -1.9979 29494TIP3 OH243104 9.409 4.411 3.036 -0.3482 -0.2055 -0.1439 29494TIP3 H143105 9.463 4.490 3.028 -3.1740 1.7679 -1.1720 29494TIP3 H243106 9.453 4.347 2.980 1.7528 0.7311 0.3162 29495TIP3 OH243107 7.121 10.138 2.214 -0.2836 0.2515 0.1973 29495TIP3 H143108 7.165 10.218 2.242 0.3782 0.2932 -0.9036 29495TIP3 H243109 7.055 10.167 2.152 -0.3848 -0.0165 0.1767 29496TIP3 OH243110 0.275 6.063 3.149 0.9032 0.0465 0.7990 29496TIP3 H143111 0.229 6.040 3.230 0.7554 2.2337 1.3908 29496TIP3 H243112 0.317 6.147 3.168 -0.8864 1.7218 -2.0228 29497TIP3 OH243113 4.494 4.484 21.541 -0.1451 0.2454 0.3342 29497TIP3 H143114 4.437 4.408 21.551 -1.8930 1.5112 0.6102 29497TIP3 H243115 4.581 4.453 21.567 -0.9671 -1.4345 1.2526 29498TIP3 OH243116 9.366 11.046 2.664 -0.4197 0.2749 0.8986 29498TIP3 H143117 9.456 11.035 2.631 -0.9833 0.0964 -0.6568 29498TIP3 H243118 9.326 10.959 2.653 -1.1716 0.6849 0.3089 29499TIP3 OH243119 3.750 7.531 2.898 0.1464 -0.6864 -0.1306 29499TIP3 H143120 3.831 7.547 2.849 -0.7720 2.7755 -0.7496 29499TIP3 H243121 3.764 7.446 2.939 3.4965 -0.8854 -1.3682 29500TIP3 OH243122 0.496 8.241 2.136 -0.0828 -0.3704 -0.2936 29500TIP3 H143123 0.536 8.326 2.154 0.8084 -0.9616 0.6538 29500TIP3 H243124 0.571 8.183 2.120 -0.7141 -0.6160 -2.8191 29501TIP3 OH243125 0.382 3.137 21.507 0.0167 0.5754 0.4829 29501TIP3 H143126 0.342 3.208 21.557 0.8054 0.4133 1.3806 29501TIP3 H243127 0.366 3.159 21.416 1.2964 2.5703 0.6814 29502TIP3 OH243128 5.435 9.140 21.780 -0.0036 -0.3673 0.2313 29502TIP3 H143129 5.393 9.138 21.694 0.3211 2.3670 -0.0601 29502TIP3 H243130 5.374 9.188 21.836 1.1703 0.6643 0.6746 29503TIP3 OH243131 3.807 5.983 20.470 -0.7923 0.0975 0.3336 29503TIP3 H143132 3.851 5.898 20.467 -2.0469 -0.5425 -1.1087 29503TIP3 H243133 3.782 5.994 20.562 -2.2508 -1.9968 0.2558 29504TIP3 OH243134 5.224 9.151 20.304 -0.7122 -0.2748 0.6555 29504TIP3 H143135 5.233 9.180 20.395 -0.0705 -1.3021 0.9376 29504TIP3 H243136 5.165 9.075 20.308 0.1926 -1.0208 0.3860 29505TIP3 OH243137 3.404 0.451 2.833 0.2282 0.0723 0.1473 29505TIP3 H143138 3.363 0.383 2.887 -0.6072 0.1270 -0.3878 29505TIP3 H243139 3.423 0.407 2.750 0.3764 0.3004 0.0606 29506TIP3 OH243140 5.869 6.081 22.032 0.0631 -0.5700 -0.0362 29506TIP3 H143141 5.784 6.098 21.993 0.4731 -1.1466 -1.2462 29506TIP3 H243142 5.861 6.109 22.123 -0.5847 1.9254 -0.8078 29507TIP3 OH243143 7.048 5.895 0.379 0.3193 -0.2857 -0.0812 29507TIP3 H143144 7.007 5.856 0.456 -0.6643 3.8144 1.7356 29507TIP3 H243145 7.137 5.860 0.380 -0.5913 -2.8014 0.9683 29508TIP3 OH243146 0.044 5.875 2.552 0.4548 -0.4100 0.0821 29508TIP3 H143147 -0.012 5.838 2.620 -1.2187 1.1581 -0.3461 29508TIP3 H243148 0.082 5.799 2.507 0.6485 -1.4830 1.9586 29509TIP3 OH243149 3.819 6.417 1.385 0.1107 -0.5987 -0.3418 29509TIP3 H143150 3.913 6.420 1.403 -0.0674 2.0697 0.6180 29509TIP3 H243151 3.788 6.506 1.404 -3.0186 -1.9312 1.6155 29510TIP3 OH243152 8.467 1.313 19.216 -0.1484 -0.0852 -0.4685 29510TIP3 H143153 8.474 1.259 19.295 2.2687 -1.7156 -1.6597 29510TIP3 H243154 8.556 1.312 19.179 -0.9816 1.4005 -2.7148 29511TIP3 OH243155 5.140 5.280 19.992 0.1306 0.0208 0.5233 29511TIP3 H143156 5.198 5.213 20.026 2.0296 1.6978 0.7551 29511TIP3 H243157 5.188 5.319 19.919 -1.1201 0.7995 0.0829 29512TIP3 OH243158 1.835 2.437 21.813 -0.1096 0.2299 1.0702 29512TIP3 H143159 1.804 2.346 21.815 0.6083 -0.0717 -0.4130 29512TIP3 H243160 1.766 2.487 21.856 -0.3005 -1.0652 2.3555 29513TIP3 OH243161 0.647 3.913 1.960 -0.1949 0.7714 0.1506 29513TIP3 H143162 0.577 3.889 1.899 0.6672 0.4215 -0.7425 29513TIP3 H243163 0.622 4.000 1.993 -1.6338 0.1518 0.7811 29514TIP3 OH243164 5.849 10.845 18.845 -1.0632 0.4862 0.1152 29514TIP3 H143165 5.800 10.917 18.806 -0.6058 -0.0326 -1.4827 29514TIP3 H243166 5.830 10.769 18.789 0.3404 -0.0768 0.3581 29515TIP3 OH243167 2.405 4.120 19.867 -0.4307 -0.0665 0.0268 29515TIP3 H143168 2.427 4.113 19.774 -1.2564 -0.9208 -0.1181 29515TIP3 H243169 2.385 4.213 19.880 -2.9597 -0.3453 -1.2912 29516TIP3 OH243170 9.957 3.506 0.054 -0.0514 0.2544 -0.0825 29516TIP3 H143171 9.946 3.577 0.117 -3.0516 -0.6764 0.5683 29516TIP3 H243172 10.003 3.438 0.102 -1.6894 -0.1657 0.9532 29517TIP3 OH243173 2.235 2.346 2.131 0.2191 0.0271 0.3184 29517TIP3 H143174 2.209 2.435 2.155 0.5993 0.1584 0.2494 29517TIP3 H243175 2.169 2.319 2.066 -0.6459 -0.2244 1.2663 29518TIP3 OH243176 0.462 0.701 1.793 -0.5390 -0.2018 0.8401 29518TIP3 H143177 0.473 0.692 1.699 1.3304 0.0510 1.0048 29518TIP3 H243178 0.425 0.789 1.805 2.4081 1.1917 0.4754 29519TIP3 OH243179 6.860 6.177 3.474 -0.3201 0.2287 -0.0007 29519TIP3 H143180 6.872 6.221 3.558 -0.7564 0.0465 0.1619 29519TIP3 H243181 6.827 6.246 3.416 -2.9850 -0.2617 0.7756 29520TIP3 OH243182 0.896 5.282 20.510 -0.0862 -0.5071 -1.0745 29520TIP3 H143183 0.883 5.201 20.558 2.3651 -1.0840 -1.2502 29520TIP3 H243184 0.922 5.254 20.422 -0.4371 0.4776 -1.5018 29521TIP3 OH243185 5.844 2.332 2.433 0.3998 0.0466 0.3671 29521TIP3 H143186 5.872 2.253 2.387 1.5922 1.0893 -0.7761 29521TIP3 H243187 5.880 2.323 2.521 -1.1700 -1.5685 0.9077 29522TIP3 OH243188 9.692 9.187 20.436 -0.1085 -0.0763 0.2343 29522TIP3 H143189 9.783 9.189 20.465 0.3101 0.7262 -1.0394 29522TIP3 H243190 9.692 9.128 20.362 -0.2660 1.1939 -0.8179 29523TIP3 OH243191 5.884 9.370 20.084 -0.1627 -0.2820 0.1301 29523TIP3 H143192 5.869 9.448 20.030 2.1364 -0.5050 -0.9585 29523TIP3 H243193 5.907 9.301 20.021 2.5135 -0.5854 1.2892 29524TIP3 OH243194 1.883 9.696 1.010 -0.6551 -0.0518 0.3043 29524TIP3 H143195 1.933 9.616 0.991 0.8662 1.2180 -1.3122 29524TIP3 H243196 1.901 9.754 0.936 0.6076 2.9317 2.7312 29525TIP3 OH243197 9.241 9.639 2.007 -0.2313 -0.0767 0.2613 29525TIP3 H143198 9.296 9.633 1.929 -2.1521 0.0574 -1.1833 29525TIP3 H243199 9.178 9.567 1.997 -0.8437 0.2750 1.4254 29526TIP3 OH243200 0.131 3.279 1.063 0.0404 0.0299 -0.6572 29526TIP3 H143201 0.095 3.191 1.055 1.0545 -0.5879 0.9273 29526TIP3 H243202 0.055 3.337 1.063 -0.7854 -1.0054 0.0169 29527TIP3 OH243203 1.782 4.367 0.113 -0.2265 -0.2234 0.1903 29527TIP3 H143204 1.801 4.447 0.160 1.9251 -0.5340 -0.0339 29527TIP3 H243205 1.780 4.393 0.021 -2.1389 -0.0116 0.2616 29528TIP3 OH243206 8.867 4.942 3.645 0.5155 0.7009 1.2731 29528TIP3 H143207 8.813 4.982 3.713 -3.9615 0.3926 -1.6785 29528TIP3 H243208 8.860 5.001 3.570 1.8961 -0.8922 -0.2128 29529TIP3 OH243209 9.639 11.528 3.191 0.7000 -0.6461 -0.2188 29529TIP3 H143210 9.591 11.457 3.233 0.0546 0.8412 1.6724 29529TIP3 H243211 9.731 11.513 3.216 0.5261 -0.6335 0.4407 29530TIP3 OH243212 11.511 10.088 1.451 -0.4219 0.5963 0.1564 29530TIP3 H143213 11.522 10.183 1.456 1.3798 0.3982 0.7415 29530TIP3 H243214 11.567 10.061 1.378 -0.2619 -0.0940 0.5272 29531TIP3 OH243215 10.038 0.854 1.564 0.2906 0.1973 0.1421 29531TIP3 H143216 10.127 0.842 1.594 0.6465 -0.0224 -0.9526 29531TIP3 H243217 10.028 0.791 1.492 -0.3853 0.9733 -0.4616 29532TIP3 OH243218 11.137 8.137 19.522 -0.4378 0.2295 -0.0394 29532TIP3 H143219 11.151 8.050 19.560 0.0691 1.1064 1.9208 29532TIP3 H243220 11.219 8.157 19.476 0.7849 0.9520 2.2980 29533TIP3 OH243221 0.586 8.602 22.234 0.1260 0.2540 0.1923 29533TIP3 H143222 0.626 8.515 22.227 1.2408 0.7353 0.4214 29533TIP3 H243223 0.570 8.614 22.327 -2.3397 -0.6829 -0.0233 29534TIP3 OH243224 4.878 2.845 0.799 0.4765 0.4078 -0.1063 29534TIP3 H143225 4.914 2.813 0.881 1.7342 1.5201 -0.1990 29534TIP3 H243226 4.784 2.853 0.815 0.5745 -0.3254 0.8961 29535TIP3 OH243227 8.960 4.121 20.126 0.2463 -0.4024 0.5569 29535TIP3 H143228 8.961 4.181 20.200 -1.6229 -1.2421 1.3241 29535TIP3 H243229 8.989 4.174 20.051 0.5370 0.8989 1.5668 29536TIP3 OH243230 8.369 8.259 4.291 -0.1490 -0.1213 -0.4171 29536TIP3 H143231 8.340 8.199 4.360 0.9205 -0.2907 -0.0930 29536TIP3 H243232 8.335 8.344 4.318 -0.2239 -0.2826 0.0152 29537TIP3 OH243233 2.096 6.543 0.058 -0.8150 -0.6329 0.0316 29537TIP3 H143234 2.138 6.615 0.012 -1.6010 -0.2676 -0.1401 29537TIP3 H243235 2.048 6.495 -0.009 -1.2262 -0.6341 0.3188 29538TIP3 OH243236 2.027 1.730 2.227 0.0826 0.7690 0.0364 29538TIP3 H143237 2.122 1.726 2.219 0.2381 0.6120 1.5739 29538TIP3 H243238 1.996 1.648 2.188 0.3204 1.9503 -2.8742 29539TIP3 OH243239 0.027 2.873 22.049 0.1164 0.3152 -0.4120 29539TIP3 H143240 -0.047 2.851 21.993 1.3349 0.1509 -2.0404 29539TIP3 H243241 0.063 2.789 22.076 -0.7995 0.3912 1.1343 29540TIP3 OH243242 4.074 7.835 1.461 -0.1825 0.2755 0.0860 29540TIP3 H143243 3.996 7.824 1.407 1.2713 1.1774 -2.3394 29540TIP3 H243244 4.059 7.916 1.510 -1.6363 -0.7035 1.3756 29541TIP3 OH243245 0.051 1.568 1.047 0.6260 -0.5731 -0.0625 29541TIP3 H143246 0.075 1.482 1.080 -0.0053 -1.0432 -0.8122 29541TIP3 H243247 0.095 1.629 1.107 0.9212 -1.4025 0.5911 29542TIP3 OH243248 10.825 0.006 20.940 0.1335 0.1430 0.5099 29542TIP3 H143249 10.857 0.020 21.029 1.0120 -0.2574 0.2608 29542TIP3 H243250 10.897 0.033 20.884 -0.4374 0.4424 -0.0875 29543TIP3 OH243251 10.072 3.313 0.198 0.1337 0.4166 0.2014 29543TIP3 H143252 10.146 3.257 0.175 0.7668 1.3526 -0.1200 29543TIP3 H243253 10.052 3.290 0.289 0.7858 0.1107 0.2763 29544TIP3 OH243254 7.220 8.601 2.369 -0.6188 0.1111 -0.6055 29544TIP3 H143255 7.162 8.621 2.296 0.0347 0.1608 -1.1241 29544TIP3 H243256 7.171 8.541 2.424 -1.6099 1.0766 -0.4035 29545TIP3 OH243257 4.490 7.878 20.815 -0.0246 0.3485 -0.2365 29545TIP3 H143258 4.429 7.885 20.889 0.0155 -0.2622 -0.1422 29545TIP3 H243259 4.487 7.964 20.773 -1.9663 -0.0313 -1.0120 29546TIP3 OH243260 7.980 9.182 21.429 -0.1659 0.2016 -0.0170 29546TIP3 H143261 7.969 9.087 21.434 -1.7064 0.3559 -0.1028 29546TIP3 H243262 7.905 9.217 21.476 0.7107 1.3832 0.5332 29547TIP3 OH243263 8.655 8.057 4.381 -0.1011 0.5526 -0.4215 29547TIP3 H143264 8.645 8.109 4.301 0.9855 1.0265 -0.2656 29547TIP3 H243265 8.719 7.990 4.358 -0.8428 -0.1906 -0.3588 29548TIP3 OH243266 4.523 6.345 2.602 0.6486 0.2395 -0.4061 29548TIP3 H143267 4.610 6.355 2.565 0.8999 0.2869 0.1937 29548TIP3 H243268 4.479 6.429 2.584 0.8733 0.3755 -0.3192 29549TIP3 OH243269 6.155 9.588 1.684 -0.4346 0.1112 -0.1784 29549TIP3 H143270 6.183 9.672 1.648 -0.1899 0.1772 0.1536 29549TIP3 H243271 6.137 9.606 1.777 2.4083 -0.7718 0.6572 29550TIP3 OH243272 6.688 8.325 3.441 -0.3133 -0.1632 -0.1724 29550TIP3 H143273 6.728 8.308 3.356 -0.9448 0.1415 -0.5367 29550TIP3 H243274 6.751 8.380 3.487 0.6364 -1.4006 0.0786 29551TIP3 OH243275 4.900 7.508 0.365 0.0401 -0.4939 0.2083 29551TIP3 H143276 4.852 7.442 0.316 0.6555 -1.0924 0.3883 29551TIP3 H243277 4.841 7.532 0.437 -0.9168 0.4834 -0.8629 29552TIP3 OH243278 2.221 10.193 1.665 -0.1549 0.0479 0.4849 29552TIP3 H143279 2.248 10.210 1.756 1.0180 -0.1231 0.1821 29552TIP3 H243280 2.293 10.143 1.627 1.1327 3.1489 -1.5911 29553TIP3 OH243281 4.777 8.082 21.854 0.1323 -0.2054 0.3730 29553TIP3 H143282 4.729 8.079 21.772 0.8881 1.3255 -0.1703 29553TIP3 H243283 4.731 8.021 21.911 -2.2728 0.9276 -0.2079 29554TIP3 OH243284 9.965 7.651 19.575 -0.0134 -0.2351 0.0219 29554TIP3 H143285 9.908 7.597 19.629 -2.5265 1.0860 -1.1355 29554TIP3 H243286 9.936 7.635 19.485 0.7689 1.2190 -0.5292 29555TIP3 OH243287 11.378 4.722 3.483 0.3428 0.1720 0.5033 29555TIP3 H143288 11.405 4.650 3.540 -1.0012 -0.3268 0.5637 29555TIP3 H243289 11.358 4.794 3.542 -0.8229 -0.2703 0.6893 29556TIP3 OH243290 0.397 10.258 21.610 0.0704 -0.3104 0.3046 29556TIP3 H143291 0.415 10.264 21.516 0.4087 -0.2452 0.3707 29556TIP3 H243292 0.441 10.177 21.638 2.9466 1.3684 1.0429 29557TIP3 OH243293 8.534 9.733 1.611 0.4966 -0.8281 0.0538 29557TIP3 H143294 8.442 9.758 1.619 0.6422 0.2116 -1.1654 29557TIP3 H243295 8.533 9.649 1.566 0.1791 -0.0295 -1.4755 29558TIP3 OH243296 10.083 9.974 0.741 -0.4308 0.3940 0.5495 29558TIP3 H143297 10.101 9.990 0.648 -2.2259 0.4341 0.1818 29558TIP3 H243298 10.143 10.032 0.787 -0.0357 0.9242 -0.5838 29559TIP3 OH243299 7.636 10.966 3.328 -0.0116 0.5588 -0.6593 29559TIP3 H143300 7.598 11.031 3.387 0.5373 0.4429 -0.1684 29559TIP3 H243301 7.568 10.899 3.319 -0.3916 0.9536 -0.7747 29560TIP3 OH243302 7.953 3.724 2.540 -0.1681 0.0667 0.0568 29560TIP3 H143303 7.963 3.640 2.585 0.3558 -0.2244 -0.5887 29560TIP3 H243304 8.021 3.780 2.578 -0.9912 0.4458 1.0164 29561TIP3 OH243305 8.222 4.936 3.480 0.1217 0.5841 -0.0558 29561TIP3 H143306 8.292 4.978 3.530 -0.5373 -1.6802 3.0619 29561TIP3 H243307 8.267 4.874 3.423 0.7536 0.6002 0.4160 29562TIP3 OH243308 4.845 4.974 3.458 0.2550 0.3273 0.6563 29562TIP3 H143309 4.933 4.936 3.467 0.3633 0.7198 1.3095 29562TIP3 H243310 4.843 5.045 3.523 -0.3574 0.6685 0.2745 29563TIP3 OH243311 4.301 11.078 21.417 0.4525 0.2244 0.1570 29563TIP3 H143312 4.312 11.016 21.489 -1.2976 -0.3051 0.0235 29563TIP3 H243313 4.389 11.111 21.400 1.5512 -2.5075 -0.0431 29564TIP3 OH243314 3.726 7.241 21.495 -0.1086 -0.1441 0.6877 29564TIP3 H143315 3.766 7.228 21.409 0.9953 0.8480 1.0344 29564TIP3 H243316 3.788 7.202 21.557 -0.4821 -0.0853 1.1020 29565TIP3 OH243317 7.151 9.773 22.014 0.0162 -0.7385 0.6123 29565TIP3 H143318 7.130 9.845 22.074 0.9509 1.5507 -1.6067 29565TIP3 H243319 7.066 9.745 21.979 -0.2541 0.3291 0.3932 29566TIP3 OH243320 4.059 2.711 3.398 0.3251 0.0618 -0.3754 29566TIP3 H143321 3.986 2.675 3.449 0.4450 -0.9414 -0.8739 29566TIP3 H243322 4.032 2.701 3.307 -0.1148 2.3235 -0.5565 29567TIP3 OH243323 9.447 4.793 4.233 0.7684 0.7285 -0.2214 29567TIP3 H143324 9.510 4.721 4.235 1.5717 1.3846 -1.0017 29567TIP3 H243325 9.500 4.871 4.252 -0.2562 1.0347 1.6127 29568TIP3 OH243326 0.405 3.489 20.529 -0.2069 -0.4168 0.1110 29568TIP3 H143327 0.411 3.499 20.434 0.4600 -0.5692 0.1312 29568TIP3 H243328 0.493 3.464 20.556 0.0056 1.1127 0.9531 29569TIP3 OH243329 5.611 4.338 1.145 0.0330 -0.1218 0.0164 29569TIP3 H143330 5.583 4.410 1.201 -0.7337 1.3932 -2.1966 29569TIP3 H243331 5.530 4.303 1.108 0.2472 -3.0372 1.9490 29570TIP3 OH243332 6.357 9.768 2.296 0.3428 -0.0037 -0.5158 29570TIP3 H143333 6.404 9.733 2.220 0.2043 0.4734 -0.8284 29570TIP3 H243334 6.415 9.835 2.331 0.0384 0.3756 -0.7211 29571TIP3 OH243335 3.221 10.914 21.073 0.4967 -0.4082 -0.1572 29571TIP3 H143336 3.195 10.945 21.160 0.3490 0.0500 -0.3620 29571TIP3 H243337 3.186 10.825 21.068 -1.8090 0.4417 -0.7304 29572TIP3 OH243338 3.157 2.474 0.641 -0.3938 -0.1756 -0.1255 29572TIP3 H143339 3.125 2.547 0.694 -0.2823 0.5423 -1.0175 29572TIP3 H243340 3.109 2.482 0.558 -0.7382 -1.4124 -0.0599 29573TIP3 OH243341 11.272 10.059 19.388 -0.5019 -0.5166 -0.3273 29573TIP3 H143342 11.258 9.971 19.351 0.0949 -0.7738 0.0610 29573TIP3 H243343 11.282 10.045 19.482 1.3509 -0.2433 -0.4502 29574TIP3 OH243344 7.891 5.050 4.433 -0.5488 -0.0405 0.0494 29574TIP3 H143345 7.799 5.032 4.454 -0.6300 0.6935 0.3443 29574TIP3 H243346 7.917 5.119 4.494 0.1984 -0.2356 -0.0384 29575TIP3 OH243347 0.223 9.653 19.306 -0.2990 -0.1953 -0.3680 29575TIP3 H143348 0.192 9.686 19.221 -1.3596 1.0851 0.4920 29575TIP3 H243349 0.158 9.587 19.331 -0.7339 0.3942 0.0710 29576TIP3 OH243350 6.486 4.286 2.229 0.1928 -0.2189 -0.0639 29576TIP3 H143351 6.499 4.242 2.145 0.7655 0.0175 -0.0996 29576TIP3 H243352 6.568 4.331 2.246 -0.4839 1.1429 -0.1995 29577TIP3 OH243353 8.774 10.309 0.448 -0.3538 -0.4716 -0.1605 29577TIP3 H143354 8.759 10.216 0.430 0.5408 -0.6808 0.1074 29577TIP3 H243355 8.686 10.347 0.452 -0.6919 -0.9168 -2.2149 29578TIP3 OH243356 7.177 6.775 2.757 0.2925 -0.2915 -0.3064 29578TIP3 H143357 7.177 6.729 2.841 0.6949 0.4956 0.1402 29578TIP3 H243358 7.130 6.718 2.697 -1.6989 -0.0042 0.9193 29579TIP3 OH243359 1.515 9.974 3.101 0.0854 0.2204 0.2906 29579TIP3 H143360 1.465 9.922 3.038 -1.4912 0.1562 1.5238 29579TIP3 H243361 1.507 9.926 3.184 0.4037 1.3203 0.9822 29580TIP3 OH243362 5.292 3.441 0.096 0.1301 0.3621 -0.4343 29580TIP3 H143363 5.353 3.387 0.045 0.6064 -0.3145 0.8123 29580TIP3 H243364 5.291 3.401 0.183 -1.9682 0.4620 -0.3574 29581TIP3 OH243365 8.061 2.692 2.517 0.0163 0.0037 0.1804 29581TIP3 H143366 8.137 2.652 2.474 0.0888 0.6530 -0.3178 29581TIP3 H243367 8.072 2.786 2.502 0.3796 0.3184 2.1890 29582TIP3 OH243368 5.225 6.714 22.441 -0.2152 -0.6408 0.5283 29582TIP3 H143369 5.184 6.734 22.526 0.3263 0.9178 0.4503 29582TIP3 H243370 5.159 6.662 22.395 -0.1026 -2.4974 2.2866 29583TIP3 OH243371 7.360 0.703 3.423 0.1726 0.1035 0.0581 29583TIP3 H143372 7.304 0.627 3.441 0.7819 -0.1134 1.1587 29583TIP3 H243373 7.332 0.768 3.488 1.5067 -0.1843 0.9492 29584TIP3 OH243374 11.122 2.387 21.459 0.1783 -0.0470 -0.3616 29584TIP3 H143375 11.088 2.384 21.369 -0.2018 -2.7517 -0.2202 29584TIP3 H243376 11.050 2.422 21.511 -0.2878 -0.2199 -0.8764 29585TIP3 OH243377 7.423 4.501 3.298 0.2247 -0.1614 0.0175 29585TIP3 H143378 7.485 4.574 3.296 0.0224 0.0195 -2.1610 29585TIP3 H243379 7.466 4.432 3.248 0.3159 -1.5109 1.8651 29586TIP3 OH243380 9.444 5.422 20.337 -0.8790 -0.1545 0.1443 29586TIP3 H143381 9.471 5.409 20.247 0.8230 0.0399 0.5937 29586TIP3 H243382 9.485 5.350 20.385 -3.3038 -1.3835 0.5276 29587TIP3 OH243383 7.119 3.461 0.277 -0.1627 -0.1540 -0.3868 29587TIP3 H143384 7.208 3.425 0.283 0.1007 0.5816 0.3994 29587TIP3 H243385 7.131 3.556 0.287 -1.1257 -0.1359 0.8487 29588TIP3 OH243386 0.773 8.699 21.922 0.1544 -0.0547 0.4929 29588TIP3 H143387 0.730 8.631 21.973 2.4985 -2.4166 -0.4476 29588TIP3 H243388 0.847 8.726 21.976 0.3944 0.2693 0.0055 29589TIP3 OH243389 8.282 4.126 2.721 0.2915 0.5342 0.3259 29589TIP3 H143390 8.340 4.114 2.646 0.3407 1.1111 0.2658 29589TIP3 H243391 8.264 4.220 2.723 -0.9247 0.3204 0.1433 29590TIP3 OH243392 7.520 10.045 22.259 0.0548 0.3927 -0.0170 29590TIP3 H143393 7.602 9.997 22.250 0.1506 0.6523 -0.5672 29590TIP3 H243394 7.460 10.002 22.199 -0.3484 -0.0720 0.7041 29591TIP3 OH243395 0.706 3.188 21.039 -0.3789 0.4993 0.0455 29591TIP3 H143396 0.718 3.281 21.019 -0.1463 0.2493 -1.0471 29591TIP3 H243397 0.795 3.154 21.047 -0.4207 0.0849 -1.0326 29592TIP3 OH243398 10.878 3.807 2.896 -0.3828 0.4241 -0.0349 29592TIP3 H143399 10.802 3.788 2.842 -0.4080 0.8195 -0.1391 29592TIP3 H243400 10.881 3.903 2.901 0.5993 0.4462 -0.7311 29593TIP3 OH243401 10.255 9.164 1.956 0.4708 0.3637 -0.1826 29593TIP3 H143402 10.224 9.135 1.870 -0.9518 -0.7958 0.6778 29593TIP3 H243403 10.269 9.258 1.945 -0.1259 0.3266 -1.5540 29594TIP3 OH243404 8.930 5.403 0.347 0.4257 0.2315 -0.3659 29594TIP3 H143405 8.931 5.309 0.325 0.7269 -0.8904 3.6943 29594TIP3 H243406 8.837 5.423 0.357 0.4432 -0.5657 1.8240 29595TIP3 OH243407 10.016 4.845 19.198 -0.8714 0.0990 0.8016 29595TIP3 H143408 9.998 4.771 19.255 -1.3794 0.0303 0.5600 29595TIP3 H243409 10.111 4.847 19.191 -0.8357 -0.2847 1.1336 29596TIP3 OH243410 10.022 8.456 0.374 0.2075 0.0350 -0.0334 29596TIP3 H143411 9.999 8.515 0.446 2.4355 1.5901 -0.4938 29596TIP3 H243412 9.958 8.476 0.305 0.0370 0.8589 0.3510 29597TIP3 OH243413 7.479 10.002 2.836 -0.4408 0.0404 0.2249 29597TIP3 H143414 7.442 10.066 2.897 0.5862 0.7225 0.1434 29597TIP3 H243415 7.450 10.032 2.749 1.4863 1.4708 0.0044 29598TIP3 OH243416 4.485 5.020 2.173 0.0695 0.1419 -0.5480 29598TIP3 H143417 4.394 5.003 2.149 0.5717 -1.7690 -1.2439 29598TIP3 H243418 4.514 5.085 2.110 -0.8014 0.7945 -0.3027 29599TIP3 OH243419 6.044 6.269 0.581 0.0859 -0.2243 0.7033 29599TIP3 H143420 6.071 6.334 0.646 -0.4515 -1.3123 2.0802 29599TIP3 H243421 5.965 6.230 0.618 -0.5907 -0.4594 -0.9235 29600TIP3 OH243422 6.715 7.427 19.580 0.1415 -0.4374 -0.2103 29600TIP3 H143423 6.634 7.394 19.543 0.0414 -0.7457 0.2775 29600TIP3 H243424 6.691 7.458 19.667 0.4543 -0.1006 -0.2413 29601TIP3 OH243425 3.964 9.419 22.416 0.0533 0.4195 -0.8494 29601TIP3 H143426 3.900 9.377 22.359 -1.5440 2.2666 -0.5221 29601TIP3 H243427 3.962 9.366 22.497 -3.3384 2.0084 0.2990 29602TIP3 OH243428 5.627 9.898 1.732 -0.1467 -0.1400 -0.2973 29602TIP3 H143429 5.583 9.965 1.784 -0.8274 0.0410 -1.0788 29602TIP3 H243430 5.557 9.860 1.678 0.3178 -1.1412 -0.2191 29603TIP3 OH243431 9.446 6.313 21.860 0.3912 0.1756 -0.0400 29603TIP3 H143432 9.437 6.400 21.900 0.9783 -0.7330 2.2270 29603TIP3 H243433 9.539 6.306 21.840 0.3375 0.0739 -0.2536 29604TIP3 OH243434 4.322 3.198 2.776 -0.4578 -0.0063 0.1442 29604TIP3 H143435 4.341 3.149 2.856 1.9119 1.4591 0.6130 29604TIP3 H243436 4.359 3.145 2.706 -0.5132 -0.2361 0.2860 29605TIP3 OH243437 5.790 5.303 1.776 0.0070 0.0357 0.0571 29605TIP3 H143438 5.749 5.331 1.694 -0.3153 0.9352 0.5188 29605TIP3 H243439 5.869 5.256 1.748 -0.5003 -0.3320 -0.7863 29606TIP3 OH243440 6.053 3.423 20.860 -0.8960 0.1118 0.0377 29606TIP3 H143441 5.989 3.469 20.806 0.7212 0.3847 -1.7751 29606TIP3 H243442 6.132 3.477 20.854 0.1478 -1.3341 0.3566 29607TIP3 OH243443 4.916 8.442 2.469 0.1184 0.7461 0.4777 29607TIP3 H143444 4.927 8.507 2.539 1.4000 1.6444 -0.5060 29607TIP3 H243445 4.880 8.492 2.396 1.2916 0.4170 -0.3573 29608TIP3 OH243446 5.678 1.159 3.156 -0.0046 0.1426 -0.0003 29608TIP3 H143447 5.759 1.110 3.139 -1.4628 -1.8234 -1.7030 29608TIP3 H243448 5.649 1.127 3.242 1.1249 1.0916 0.7691 29609TIP3 OH243449 1.010 7.853 0.866 0.0205 -0.3208 -0.3020 29609TIP3 H143450 1.028 7.858 0.960 0.0133 -1.1245 -0.2540 29609TIP3 H243451 1.016 7.944 0.836 -0.2368 -0.0250 0.5189 29610TIP3 OH243452 8.234 8.017 3.166 -0.5593 0.1483 0.0469 29610TIP3 H143453 8.195 7.931 3.184 0.8825 -1.4911 -3.5441 29610TIP3 H243454 8.173 8.060 3.106 -0.1854 0.5914 -0.0245 29611TIP3 OH243455 0.372 4.911 19.772 0.7303 -0.0324 -0.3087 29611TIP3 H143456 0.418 4.949 19.848 -0.5710 2.2864 -0.5860 29611TIP3 H243457 0.406 4.822 19.766 0.1421 -0.7053 3.6370 29612TIP3 OH243458 9.304 0.766 1.172 0.1042 0.0186 -0.2509 29612TIP3 H143459 9.337 0.741 1.258 -2.1587 -0.9356 0.4172 29612TIP3 H243460 9.335 0.856 1.159 -0.2270 0.4941 1.9534 29613TIP3 OH243461 3.426 8.468 2.817 -0.2890 -0.6331 0.6395 29613TIP3 H143462 3.516 8.439 2.827 0.6858 2.1152 0.8408 29613TIP3 H243463 3.398 8.492 2.906 -0.3861 0.5927 0.3066 29614TIP3 OH243464 3.277 10.106 1.161 0.0096 0.4481 -0.5204 29614TIP3 H143465 3.200 10.064 1.122 1.0988 -1.0066 -1.2489 29614TIP3 H243466 3.254 10.198 1.168 -1.8821 0.0079 -0.4648 29615TIP3 OH243467 3.847 3.833 21.514 0.3536 0.3178 -0.4321 29615TIP3 H143468 3.798 3.765 21.468 -0.0394 0.0283 0.3805 29615TIP3 H243469 3.784 3.869 21.577 1.5543 -1.1252 1.7399 29616TIP3 OH243470 8.504 3.913 20.974 0.1222 0.3836 -0.5189 29616TIP3 H143471 8.528 4.005 20.983 1.8319 -0.1045 0.4266 29616TIP3 H243472 8.499 3.898 20.880 1.3145 1.1102 -0.7182 29617TIP3 OH243473 8.283 9.374 22.353 -0.0479 0.0158 0.4673 29617TIP3 H143474 8.317 9.380 22.443 -0.4010 -0.5553 0.6432 29617TIP3 H243475 8.189 9.357 22.364 -0.1915 0.4827 -0.0136 29618TIP3 OH243476 6.984 9.948 0.956 0.2233 1.1943 -0.3083 29618TIP3 H143477 6.925 9.979 0.888 0.1956 0.2902 -0.7087 29618TIP3 H243478 7.015 9.863 0.924 -0.7068 0.1804 1.3225 29619TIP3 OH243479 5.707 0.314 0.628 0.3280 -0.5887 -0.2489 29619TIP3 H143480 5.698 0.240 0.568 -1.9071 -0.7533 0.2003 29619TIP3 H243481 5.665 0.284 0.709 -2.8234 1.8739 -0.7840 29620TIP3 OH243482 6.424 8.801 19.432 0.4121 0.2368 0.3012 29620TIP3 H143483 6.473 8.719 19.422 0.7632 0.4645 0.1323 29620TIP3 H243484 6.487 8.869 19.410 0.2120 0.5707 0.7456 29621TIP3 OH243485 5.604 5.394 19.913 -0.5627 -0.3321 0.1726 29621TIP3 H143486 5.594 5.299 19.913 0.9096 -0.5309 -1.0308 29621TIP3 H243487 5.695 5.409 19.938 -0.6470 0.7455 -0.1027 29622TIP3 OH243488 8.312 9.410 4.048 0.7719 0.8201 -0.1622 29622TIP3 H143489 8.299 9.477 3.981 -1.0935 -0.1112 -0.7773 29622TIP3 H243490 8.244 9.426 4.112 1.2312 0.4033 0.4444 29623TIP3 OH243491 4.480 3.984 1.127 -0.0233 -0.0590 -0.1197 29623TIP3 H143492 4.447 3.919 1.189 0.9068 0.1792 0.6492 29623TIP3 H243493 4.534 4.043 1.180 -0.5982 1.1629 -0.8585 29624TIP3 OH243494 9.387 7.026 1.472 -0.5651 0.0432 -0.5638 29624TIP3 H143495 9.449 6.975 1.420 -1.3554 -0.2147 -1.2720 29624TIP3 H243496 9.430 7.111 1.484 -0.7710 0.4639 -2.4980 29625TIP3 OH243497 3.527 0.118 20.858 -0.0909 -0.1694 0.2328 29625TIP3 H143498 3.458 0.071 20.810 0.1010 -1.6371 1.3048 29625TIP3 H243499 3.489 0.204 20.877 -1.8878 -1.1331 1.2802 29626TIP3 OH243500 5.885 6.098 20.746 -0.1425 0.9395 0.0526 29626TIP3 H143501 5.875 6.009 20.712 0.6941 -0.0002 2.0813 29626TIP3 H243502 5.815 6.147 20.705 0.4514 -0.1806 -2.5277 29627TIP3 OH243503 3.519 6.995 3.277 0.0287 0.6239 0.2832 29627TIP3 H143504 3.547 6.904 3.272 -1.7340 -0.1694 2.8952 29627TIP3 H243505 3.526 7.027 3.187 2.3663 -1.5069 -0.4269 29628TIP3 OH243506 3.127 8.787 0.079 0.0946 -0.3280 -0.2964 29628TIP3 H143507 3.046 8.755 0.119 -0.1565 -0.1775 -0.6680 29628TIP3 H243508 3.098 8.861 0.025 0.3319 -0.8669 -1.1882 29629TIP3 OH243509 3.582 6.492 21.091 -0.3139 -0.1494 -0.3423 29629TIP3 H143510 3.631 6.539 21.023 -0.1841 0.3816 0.1107 29629TIP3 H243511 3.496 6.478 21.052 -1.0485 2.2514 0.2010 29630TIP3 OH243512 0.067 8.554 3.196 0.2502 -0.2797 0.0910 29630TIP3 H143513 0.095 8.593 3.278 -0.7419 -1.6239 1.1095 29630TIP3 H243514 -0.001 8.492 3.220 -0.8652 0.0874 -1.8819 29631TIP3 OH243515 0.158 11.118 20.288 0.4339 -0.3194 0.2647 29631TIP3 H143516 0.240 11.076 20.262 0.6499 0.0593 0.3279 29631TIP3 H243517 0.182 11.210 20.304 -0.1617 -0.0000 -0.5598 29632TIP3 OH243518 10.562 0.719 3.425 0.0239 -0.7516 0.7125 29632TIP3 H143519 10.532 0.783 3.361 0.9878 0.7501 1.6871 29632TIP3 H243520 10.500 0.726 3.498 0.9181 0.1235 1.4147 29633TIP3 OH243521 9.026 7.022 21.252 -0.6044 0.0055 -0.9986 29633TIP3 H143522 9.081 7.046 21.177 0.2695 0.5645 -0.1960 29633TIP3 H243523 9.024 6.926 21.249 1.1719 -0.0865 -0.5551 29634TIP3 OH243524 8.402 3.124 1.296 0.0201 -0.3127 0.0359 29634TIP3 H143525 8.428 3.190 1.232 0.9546 0.5106 1.2155 29634TIP3 H243526 8.362 3.055 1.244 -1.4686 1.3953 -1.2001 29635TIP3 OH243527 3.748 7.400 19.603 0.2790 -0.0905 0.1304 29635TIP3 H143528 3.653 7.400 19.608 0.2938 -0.2840 0.4594 29635TIP3 H243529 3.773 7.310 19.623 0.5933 0.2574 1.3726 29636TIP3 OH243530 7.349 0.103 1.730 0.3390 -0.5930 -0.3421 29636TIP3 H143531 7.254 0.111 1.737 0.3250 -1.7026 1.2405 29636TIP3 H243532 7.371 0.146 1.647 -1.3112 1.3236 0.1592 29637TIP3 OH243533 7.997 2.898 1.741 0.0484 -0.6012 0.3745 29637TIP3 H143534 8.016 2.919 1.833 -0.8278 -0.1762 0.4717 29637TIP3 H243535 8.033 2.810 1.728 -1.7651 -1.6346 1.7868 29638TIP3 OH243536 0.629 1.156 2.685 -0.1328 0.3181 -0.0282 29638TIP3 H143537 0.674 1.096 2.744 -0.8438 0.4621 0.6849 29638TIP3 H243538 0.550 1.109 2.658 -1.4311 1.4124 1.6600 29639TIP3 OH243539 2.604 7.924 19.862 -0.0865 0.1688 0.0621 29639TIP3 H143540 2.546 7.873 19.919 0.8859 0.8582 1.7411 29639TIP3 H243541 2.564 7.918 19.775 -1.5984 -0.9620 0.7934 29640TIP3 OH243542 7.991 6.967 2.298 0.0421 -0.1600 -0.2070 29640TIP3 H143543 8.059 6.927 2.351 0.4534 0.5670 -0.1740 29640TIP3 H243544 7.924 6.994 2.361 0.2562 0.1667 -0.1184 29641TIP3 OH243545 8.201 4.647 1.180 0.3876 0.0121 0.3957 29641TIP3 H143546 8.267 4.700 1.225 2.1308 0.7141 -2.6879 29641TIP3 H243547 8.233 4.557 1.189 0.0687 -0.0014 1.5031 29642TIP3 OH243548 10.332 8.423 3.502 -0.1968 0.8587 0.0674 29642TIP3 H143549 10.321 8.452 3.592 1.3778 1.0515 0.2274 29642TIP3 H243550 10.338 8.328 3.508 -1.2578 0.7771 0.0144 29643TIP3 OH243551 8.163 5.789 20.005 -0.1247 0.0270 -0.1971 29643TIP3 H143552 8.161 5.857 19.938 -1.8756 0.2891 0.0674 29643TIP3 H243553 8.109 5.825 20.076 3.0151 0.5351 2.1712 29644TIP3 OH243554 7.952 11.050 0.889 -0.3937 0.1174 -0.0171 29644TIP3 H143555 7.926 11.006 0.969 -1.7734 -0.7668 -0.9271 29644TIP3 H243556 8.034 11.008 0.863 -1.4643 -1.6889 -0.6375 29645TIP3 OH243557 7.679 10.029 0.817 0.1057 0.1950 -0.0692 29645TIP3 H143558 7.666 10.113 0.773 -1.3108 1.0024 1.7455 29645TIP3 H243559 7.600 10.017 0.871 1.3615 -1.0840 1.6326 29646TIP3 OH243560 6.829 7.606 21.347 0.6048 0.2726 0.3216 29646TIP3 H143561 6.835 7.656 21.428 0.4172 0.3682 0.2794 29646TIP3 H243562 6.734 7.600 21.330 0.6552 0.8222 -0.2280 29647TIP3 OH243563 4.661 1.167 1.070 0.1851 0.5006 0.5845 29647TIP3 H143564 4.597 1.143 1.004 0.0530 -1.5031 1.3735 29647TIP3 H243565 4.725 1.220 1.023 -1.5878 1.9138 -0.3909 29648TIP3 OH243566 9.684 3.701 21.834 -0.7268 0.4662 0.1242 29648TIP3 H143567 9.713 3.686 21.924 1.5144 -0.1822 -0.6253 29648TIP3 H243568 9.671 3.796 21.828 -0.1855 0.6033 0.9498 29649TIP3 OH243569 10.899 4.611 2.923 0.4791 0.5367 0.2660 29649TIP3 H143570 10.921 4.659 2.843 0.5479 1.3771 0.7766 29649TIP3 H243571 10.924 4.521 2.904 -1.2367 0.3449 -1.3324 29650TIP3 OH243572 10.041 7.087 1.321 -0.1880 -0.4086 -0.6878 29650TIP3 H143573 10.016 7.034 1.245 -1.7253 -0.7200 0.0171 29650TIP3 H243574 10.046 7.177 1.286 -1.6953 -0.4272 -1.0047 29651TIP3 OH243575 0.986 0.900 1.751 -0.1807 0.2825 0.2204 29651TIP3 H143576 0.914 0.879 1.691 -0.7931 -1.9303 1.6213 29651TIP3 H243577 1.051 0.945 1.696 -0.7870 -1.4493 -2.0426 29652TIP3 OH243578 0.194 7.456 19.210 -0.3688 -0.1827 -0.5196 29652TIP3 H143579 0.129 7.526 19.211 -0.6839 -0.4746 0.3086 29652TIP3 H243580 0.143 7.377 19.191 -0.4618 -0.5788 1.1937 29653TIP3 OH243581 8.511 3.231 0.347 -0.4023 -0.5867 -0.1028 29653TIP3 H143582 8.556 3.180 0.281 0.1737 -0.2198 -0.0021 29653TIP3 H243583 8.574 3.299 0.372 -1.0114 -0.0577 0.0323 29654TIP3 OH243584 8.334 3.118 2.474 -0.2040 -0.7848 -0.3939 29654TIP3 H143585 8.339 3.040 2.419 -0.6197 -0.4093 -0.9793 29654TIP3 H243586 8.341 3.191 2.413 -2.0111 -0.3345 -0.1353 29655TIP3 OH243587 7.036 9.940 19.570 0.0149 -0.3655 0.6938 29655TIP3 H143588 6.972 9.984 19.514 1.7742 0.6418 -0.6261 29655TIP3 H243589 7.120 9.956 19.527 1.1994 -1.3742 2.5237 29656TIP3 OH243590 10.553 3.340 3.834 -0.1263 -0.1442 0.3604 29656TIP3 H143591 10.546 3.400 3.761 -0.4762 -0.5739 0.0359 29656TIP3 H243592 10.646 3.317 3.837 -0.1132 -0.1349 0.0403 29657TIP3 OH243593 7.158 9.749 21.217 0.4785 -0.5803 0.1854 29657TIP3 H143594 7.156 9.655 21.233 0.1638 -0.5622 0.2690 29657TIP3 H243595 7.121 9.788 21.297 1.5058 -0.3320 0.5484 29658TIP3 OH243596 4.243 7.892 22.330 0.3330 -0.0893 -0.1388 29658TIP3 H143597 4.243 7.824 22.263 1.4423 -0.7911 0.5409 29658TIP3 H243598 4.249 7.844 22.413 1.0584 0.8335 0.3574 29659TIP3 OH243599 5.622 4.539 20.487 0.2355 -0.4172 -0.0830 29659TIP3 H143600 5.710 4.526 20.450 1.0255 1.4652 0.9762 29659TIP3 H243601 5.638 4.584 20.570 -1.7760 0.6291 -0.2084 29660TIP3 OH243602 8.445 8.839 3.347 0.1074 0.1269 -0.1590 29660TIP3 H143603 8.448 8.759 3.399 -1.2254 0.2426 0.1280 29660TIP3 H243604 8.354 8.867 3.350 0.5687 1.7770 -0.0834 29661TIP3 OH243605 7.669 10.530 3.009 -0.2869 0.1621 0.1754 29661TIP3 H143606 7.635 10.610 3.050 0.7049 0.1433 1.0833 29661TIP3 H243607 7.605 10.509 2.940 -1.2123 1.0416 0.7347 29662TIP3 OH243608 9.846 9.006 0.279 0.1907 0.3292 -0.5401 29662TIP3 H143609 9.845 9.046 0.365 2.1339 0.4108 -0.5059 29662TIP3 H243610 9.884 8.919 0.294 -0.1561 0.0570 -1.2053 29663TIP3 OH243611 10.614 8.307 22.316 0.0600 -0.0958 0.1210 29663TIP3 H143612 10.545 8.264 22.367 0.4310 -2.2254 -1.0697 29663TIP3 H243613 10.590 8.289 22.225 2.1810 -0.9398 -0.3216 29664TIP3 OH243614 2.595 7.696 2.598 0.7628 -0.2222 -0.2706 29664TIP3 H143615 2.633 7.615 2.632 0.4938 -0.0935 0.3318 29664TIP3 H243616 2.614 7.762 2.665 -0.4369 -0.1337 0.0002 29665TIP3 OH243617 3.806 1.566 20.846 -0.2240 -0.0720 0.1610 29665TIP3 H143618 3.748 1.624 20.797 -0.0339 -0.1181 -0.1174 29665TIP3 H243619 3.783 1.478 20.816 2.6786 0.0512 -2.9729 29666TIP3 OH243620 7.427 9.923 1.621 0.4751 0.1762 -0.4222 29666TIP3 H143621 7.359 9.950 1.560 0.1073 1.6126 0.5875 29666TIP3 H243622 7.380 9.899 1.701 1.1723 2.4734 0.7514 29667TIP3 OH243623 4.398 6.910 1.415 0.3705 0.1792 0.0953 29667TIP3 H143624 4.481 6.878 1.381 0.4035 1.1373 -0.7945 29667TIP3 H243625 4.333 6.880 1.352 0.1760 0.3296 0.2216 29668TIP3 OH243626 3.095 7.822 2.190 -0.0270 -0.1164 -0.4320 29668TIP3 H143627 3.067 7.823 2.281 0.3124 -2.8986 -0.2086 29668TIP3 H243628 3.188 7.798 2.194 0.6448 2.0040 -1.4695 29669TIP3 OH243629 7.288 5.304 1.610 -0.2148 -0.8258 0.1769 29669TIP3 H143630 7.226 5.252 1.558 -1.0014 0.9150 -0.7095 29669TIP3 H243631 7.235 5.375 1.646 1.4854 1.7624 -2.0445 29670TIP3 OH243632 5.802 2.218 21.336 0.3975 0.3182 -0.0919 29670TIP3 H143633 5.854 2.158 21.389 -0.4634 -0.9905 -0.6893 29670TIP3 H243634 5.822 2.305 21.372 -1.1024 -0.5424 3.3106 29671TIP3 OH243635 6.219 3.598 21.787 -0.0225 0.1160 0.0022 29671TIP3 H143636 6.148 3.653 21.754 -0.6643 -0.1655 0.8650 29671TIP3 H243637 6.264 3.567 21.709 -1.2832 -0.2634 -0.6048 29672TIP3 OH243638 9.625 7.299 1.295 0.4267 -0.6169 0.3518 29672TIP3 H143639 9.644 7.347 1.376 0.5890 -0.3952 0.1849 29672TIP3 H243640 9.638 7.207 1.318 0.9120 -0.5260 0.4635 29673TIP3 OH243641 7.436 0.862 1.490 -0.5437 -0.1449 -0.4688 29673TIP3 H143642 7.474 0.776 1.507 0.3955 0.4355 0.5113 29673TIP3 H243643 7.348 0.858 1.527 -0.3728 -0.5657 -0.1101 29674TIP3 OH243644 5.994 6.095 18.786 -0.5241 0.1880 0.1482 29674TIP3 H143645 5.989 6.148 18.865 0.8730 1.0394 -0.2915 29674TIP3 H243646 6.065 6.134 18.736 -1.1076 -0.5857 -1.3478 29675TIP3 OH243647 9.489 3.797 2.042 0.3936 -0.0941 0.7402 29675TIP3 H143648 9.491 3.714 2.089 -0.6065 -0.8223 -0.4527 29675TIP3 H243649 9.401 3.831 2.056 0.5124 0.3361 0.4757 29676TIP3 OH243650 7.022 7.823 3.284 -0.0162 -0.3070 0.0769 29676TIP3 H143651 7.103 7.841 3.332 0.2183 -0.7278 -0.1614 29676TIP3 H243652 6.989 7.742 3.322 1.3433 -1.9136 -1.9561 29677TIP3 OH243653 2.341 7.986 21.055 -0.0390 0.4095 0.3639 29677TIP3 H143654 2.387 8.058 21.098 3.0836 -0.4753 -1.2214 29677TIP3 H243655 2.410 7.928 21.025 -2.1849 -0.7064 -2.9146 29678TIP3 OH243656 1.784 0.788 21.020 -0.0934 0.3040 -0.2501 29678TIP3 H143657 1.745 0.704 20.997 0.2539 0.6304 -2.1780 29678TIP3 H243658 1.762 0.800 21.112 -1.2099 -1.3102 -0.2652 29679TIP3 OH243659 2.837 10.567 21.723 0.2044 -0.3695 -0.4036 29679TIP3 H143660 2.915 10.559 21.777 0.1491 -0.8496 -0.3927 29679TIP3 H243661 2.784 10.632 21.768 0.5963 -0.0393 -0.4135 29680TIP3 OH243662 4.079 1.175 0.844 0.3263 -0.6813 0.1592 29680TIP3 H143663 4.154 1.177 0.903 0.7715 2.2705 -0.3583 29680TIP3 H243664 4.008 1.214 0.895 0.8859 2.5573 -1.2821 29681TIP3 OH243665 4.073 8.424 21.300 -0.1296 0.1974 0.5702 29681TIP3 H143666 4.047 8.436 21.392 -1.0151 0.4505 0.2988 29681TIP3 H243667 4.168 8.425 21.302 -0.1383 0.5036 1.4532 29682TIP3 OH243668 4.848 9.829 1.650 -0.1635 -0.1692 -0.2383 29682TIP3 H143669 4.856 9.800 1.559 -1.4691 0.9903 -0.7540 29682TIP3 H243670 4.786 9.767 1.689 1.9872 -1.9914 0.5260 29683TIP3 OH243671 5.927 6.251 2.648 0.0314 -0.1985 -0.0809 29683TIP3 H143672 5.962 6.328 2.692 -0.0256 -0.8604 1.1573 29683TIP3 H243673 5.844 6.280 2.610 1.5184 1.2331 -2.5358 29684TIP3 OH243674 9.142 8.787 19.575 -0.3220 0.0338 -0.0099 29684TIP3 H143675 9.069 8.843 19.549 -1.1265 -0.1179 1.8040 29684TIP3 H243676 9.136 8.781 19.670 0.9758 -1.4717 0.0244 29685TIP3 OH243677 11.056 8.038 20.630 -0.1911 -0.0877 -0.0348 29685TIP3 H143678 11.129 8.023 20.690 0.5022 1.0310 -0.5680 29685TIP3 H243679 11.037 8.132 20.638 -1.1569 -0.2397 -0.3773 29686TIP3 OH243680 1.496 4.544 20.390 0.0151 0.0090 -0.1768 29686TIP3 H143681 1.413 4.591 20.388 -0.5808 -0.9289 1.1867 29686TIP3 H243682 1.484 4.476 20.456 1.5090 -0.8342 -0.7171 29687TIP3 OH243683 6.974 4.364 20.047 0.0095 0.0218 -0.3844 29687TIP3 H143684 6.935 4.388 20.131 -0.0177 -2.2541 0.2971 29687TIP3 H243685 6.903 4.372 19.983 -0.8025 -1.2231 0.3431 29688TIP3 OH243686 2.065 4.449 2.718 0.3776 0.1523 0.4513 29688TIP3 H143687 2.035 4.358 2.714 0.7342 -0.0138 1.3162 29688TIP3 H243688 2.160 4.442 2.716 0.4312 0.4359 1.4739 29689TIP3 OH243689 10.838 3.569 3.087 0.8701 -0.0945 0.3150 29689TIP3 H143690 10.752 3.573 3.130 0.6731 -1.3688 0.1005 29689TIP3 H243691 10.857 3.659 3.063 -0.2882 0.2564 0.6252 29690TIP3 OH243692 6.409 10.781 21.162 -0.0615 -0.0970 -0.3923 29690TIP3 H143693 6.392 10.737 21.079 2.4804 1.0171 -1.5964 29690TIP3 H243694 6.497 10.753 21.186 -0.2818 0.5782 1.3208 29691TIP3 OH243695 5.573 3.528 3.029 0.0528 -0.2070 -0.5800 29691TIP3 H143696 5.549 3.452 2.976 0.5902 -0.9020 0.1375 29691TIP3 H243697 5.494 3.581 3.033 -0.4615 -0.9451 -0.7525 29692TIP3 OH243698 9.364 9.629 18.394 0.7513 -0.3698 0.1952 29692TIP3 H143699 9.316 9.628 18.477 -1.3383 0.8312 -0.9083 29692TIP3 H243700 9.443 9.680 18.412 -0.6382 1.6469 1.0512 29693TIP3 OH243701 6.159 4.422 0.058 0.1787 -0.2229 -0.1181 29693TIP3 H143702 6.210 4.503 0.046 -0.5778 0.0957 -1.3765 29693TIP3 H243703 6.223 4.359 0.090 1.7334 -0.1773 -2.7837 29694TIP3 OH243704 5.338 0.363 21.549 0.1147 0.0783 0.5508 29694TIP3 H143705 5.422 0.404 21.571 0.0649 2.4766 -2.9385 29694TIP3 H243706 5.273 0.430 21.569 -0.7028 -0.7211 0.6160 29695TIP3 OH243707 1.495 0.854 20.085 0.5215 0.5226 0.1871 29695TIP3 H143708 1.426 0.887 20.027 0.3667 -0.0871 0.0247 29695TIP3 H243709 1.570 0.911 20.066 0.0006 1.3537 0.5444 29696TIP3 OH243710 3.145 1.650 3.487 -0.1359 -0.0774 0.7232 29696TIP3 H143711 3.073 1.664 3.425 1.2043 -0.1011 -0.9254 29696TIP3 H243712 3.127 1.565 3.527 -0.4406 -0.6359 -0.5468 29697TIP3 OH243713 4.973 2.426 18.698 0.3958 -0.3486 -0.5664 29697TIP3 H143714 4.902 2.398 18.756 0.1775 -1.1513 -1.2076 29697TIP3 H243715 5.053 2.404 18.745 0.2418 0.5022 0.1356 29698TIP3 OH243716 0.057 0.817 19.637 -0.1840 -0.2405 0.3253 29698TIP3 H143717 0.126 0.884 19.634 -0.1232 -0.3215 -0.3882 29698TIP3 H243718 0.030 0.807 19.546 -0.3756 -1.0023 0.4580 29699TIP3 OH243719 11.140 1.180 1.311 0.0316 0.1104 0.3220 29699TIP3 H143720 11.151 1.102 1.365 -0.9996 1.2765 2.3659 29699TIP3 H243721 11.146 1.253 1.373 -1.2150 1.5465 -1.1312 29700TIP3 OH243722 10.874 1.023 1.625 0.4959 -0.0474 -0.7714 29700TIP3 H143723 10.941 1.008 1.692 1.1962 1.0178 -1.2030 29700TIP3 H243724 10.920 1.005 1.542 0.2925 0.8100 -1.0767 29701TIP3 OH243725 10.312 10.328 18.946 -0.2508 0.4654 0.1865 29701TIP3 H143726 10.297 10.261 18.880 1.3617 -0.3410 0.5917 29701TIP3 H243727 10.321 10.409 18.897 1.3359 -0.1896 -0.6482 29702TIP3 OH243728 9.884 8.232 3.042 -0.2484 0.1383 -0.2507 29702TIP3 H143729 9.924 8.193 3.120 -1.0574 -0.0469 0.0768 29702TIP3 H243730 9.934 8.313 3.028 0.2554 -0.0973 0.1379 29703TIP3 OH243731 2.124 7.278 3.038 -0.0573 -0.6055 -0.5261 29703TIP3 H143732 2.180 7.296 3.114 -1.4965 -1.7159 0.8918 29703TIP3 H243733 2.073 7.358 3.026 -1.9189 -1.3440 1.6609 29704TIP3 OH243734 6.592 9.147 1.356 -0.4088 0.2168 -0.1761 29704TIP3 H143735 6.572 9.232 1.394 0.5502 -0.1918 1.3078 29704TIP3 H243736 6.526 9.088 1.392 2.1348 -0.7938 3.4423 29705TIP3 OH243737 6.385 9.198 21.168 -0.1932 -0.0197 -0.6653 29705TIP3 H143738 6.296 9.166 21.182 -0.1380 -0.0823 -0.4580 29705TIP3 H243739 6.381 9.291 21.190 0.0606 -0.2764 0.4834 29706TIP3 OH243740 3.993 4.298 0.877 -0.4816 0.8942 -0.6638 29706TIP3 H143741 3.964 4.385 0.904 -1.7224 0.2138 0.3213 29706TIP3 H243742 4.005 4.305 0.782 -2.7259 1.5951 -0.9624 29707TIP3 OH243743 9.350 7.985 22.390 0.1277 0.1398 0.4356 29707TIP3 H143744 9.337 7.975 22.296 0.6468 2.6866 0.0419 29707TIP3 H243745 9.314 7.904 22.427 -1.6705 -0.1972 -1.8067 29708TIP3 OH243746 10.544 7.187 3.142 -0.0029 -0.1595 -0.4260 29708TIP3 H143747 10.483 7.160 3.073 -0.7526 -0.6171 0.3953 29708TIP3 H243748 10.559 7.280 3.126 -0.6187 -0.1336 -0.8754 29709TIP3 OH243749 9.279 8.474 0.887 -0.2369 -0.2694 0.6085 29709TIP3 H143750 9.329 8.437 0.960 0.7431 -1.5378 -0.6592 29709TIP3 H243751 9.191 8.438 0.898 -0.1150 -0.3982 1.1984 29710TIP3 OH243752 0.394 2.066 1.831 -0.2819 0.4654 -0.4532 29710TIP3 H143753 0.412 2.112 1.913 0.4884 0.0533 -0.3806 29710TIP3 H243754 0.298 2.064 1.825 -0.3703 -0.2251 0.8533 29711TIP3 OH243755 9.407 1.570 0.173 -0.3687 -0.1444 0.1085 29711TIP3 H143756 9.443 1.549 0.087 -0.7317 1.2401 -0.3967 29711TIP3 H243757 9.478 1.618 0.217 -1.1272 1.5558 -0.4558 29712TIP3 OH243758 10.682 0.768 3.683 0.1362 -0.5883 0.6014 29712TIP3 H143759 10.587 0.779 3.688 -0.3168 -2.0365 -2.7048 29712TIP3 H243760 10.694 0.676 3.659 2.1590 0.2583 -2.0030 29713TIP3 OH243761 2.540 4.403 0.972 -0.0590 0.3687 -0.2716 29713TIP3 H143762 2.629 4.436 0.983 -0.1113 1.0106 -1.5973 29713TIP3 H243763 2.488 4.452 1.037 0.6192 -0.4262 0.9119 29714TIP3 OH243764 0.127 6.894 1.770 -0.4227 0.1170 0.6690 29714TIP3 H143765 0.098 6.932 1.687 -1.4095 1.7026 1.6968 29714TIP3 H243766 0.140 6.801 1.750 -0.8566 0.4155 -1.1977 29715TIP3 OH243767 10.026 10.888 21.547 0.8907 -0.2195 -0.7151 29715TIP3 H143768 10.010 10.974 21.508 -0.0932 -0.9732 -2.0564 29715TIP3 H243769 10.049 10.832 21.472 -0.8850 -1.6708 -0.2344 29716TIP3 OH243770 0.315 9.090 2.315 0.1096 0.3753 -0.3781 29716TIP3 H143771 0.346 9.019 2.259 -0.6211 -0.9658 0.8664 29716TIP3 H243772 0.223 9.070 2.330 0.3460 0.5554 1.4912 29717TIP3 OH243773 5.246 10.514 19.335 0.8676 -0.3938 0.1774 29717TIP3 H143774 5.310 10.504 19.265 -1.3813 -1.4241 -1.8969 29717TIP3 H243775 5.228 10.425 19.364 -1.1233 -0.4002 -0.8493 29718TIP3 OH243776 8.151 0.087 2.706 -0.3280 -0.1996 -0.2488 29718TIP3 H143777 8.240 0.122 2.709 0.5549 -2.2944 0.3328 29718TIP3 H243778 8.116 0.100 2.794 -0.5553 0.4666 -0.4300 29719TIP3 OH243779 5.750 0.511 19.631 0.2194 0.1207 -0.4051 29719TIP3 H143780 5.762 0.472 19.717 -0.4786 -0.2446 -0.4638 29719TIP3 H243781 5.655 0.515 19.620 0.2980 0.5252 -0.9971 29720TIP3 OH243782 1.282 6.934 0.989 0.5517 0.1786 0.5271 29720TIP3 H143783 1.336 6.963 0.915 0.5792 1.2701 0.9641 29720TIP3 H243784 1.218 6.875 0.949 0.7230 0.5550 -0.3393 29721TIP3 OH243785 10.356 3.357 1.552 0.3006 -0.1786 0.4068 29721TIP3 H143786 10.361 3.396 1.640 -0.6015 1.4598 -0.2113 29721TIP3 H243787 10.447 3.346 1.525 0.5990 0.9372 0.8898 29722TIP3 OH243788 8.267 1.579 1.581 -0.4034 -0.0713 -0.4351 29722TIP3 H143789 8.182 1.623 1.574 -0.4203 -0.1695 -0.9103 29722TIP3 H243790 8.315 1.607 1.503 0.3538 0.7155 0.2933 29723TIP3 OH243791 6.712 9.010 3.158 0.7088 -0.8255 -0.0120 29723TIP3 H143792 6.804 8.985 3.158 0.8424 -0.4024 -1.2252 29723TIP3 H243793 6.708 9.087 3.101 -0.7441 -2.2214 -1.9293 29724TIP3 OH243794 9.320 3.149 4.400 0.0141 -0.2293 -0.4610 29724TIP3 H143795 9.293 3.180 4.313 1.1668 0.4694 -0.5985 29724TIP3 H243796 9.260 3.192 4.460 0.2926 0.6710 -0.8053 29725TIP3 OH243797 9.409 11.059 2.956 -0.0976 0.1123 -0.2441 29725TIP3 H143798 9.500 11.061 2.986 0.1785 -0.4129 -1.0178 29725TIP3 H243799 9.414 11.085 2.864 -1.0404 2.7015 0.3468 29726TIP3 OH243800 10.101 7.041 20.468 0.1960 -0.0970 -0.0273 29726TIP3 H143801 10.177 7.091 20.499 -1.0926 1.1474 1.2680 29726TIP3 H243802 10.103 6.960 20.519 1.4159 -0.7330 -1.0198 29727TIP3 OH243803 7.572 0.379 2.594 0.1985 -0.0057 0.0116 29727TIP3 H143804 7.488 0.334 2.593 0.0756 0.2163 -1.0156 29727TIP3 H243805 7.606 0.368 2.505 0.8021 0.7453 0.1386 29728TIP3 OH243806 0.923 2.607 0.234 -0.0219 0.5966 -0.2323 29728TIP3 H143807 0.986 2.672 0.203 -1.2413 1.0078 -1.9669 29728TIP3 H243808 0.977 2.538 0.272 1.4384 1.3086 -0.9248 29729TIP3 OH243809 9.217 8.646 21.272 -1.2224 -0.2878 -0.3264 29729TIP3 H143810 9.178 8.559 21.271 1.3007 -1.5180 0.2493 29729TIP3 H243811 9.197 8.681 21.358 0.0820 -1.5062 0.5174 29730TIP3 OH243812 0.276 6.650 1.736 1.2802 0.1802 -0.0759 29730TIP3 H143813 0.300 6.570 1.782 1.0047 -0.3112 -0.7730 29730TIP3 H243814 0.274 6.626 1.644 -0.1161 0.6348 -0.1989 29731TIP3 OH243815 8.154 0.524 2.526 -0.1348 0.3191 -0.6533 29731TIP3 H143816 8.092 0.459 2.492 0.5771 -0.7570 0.0110 29731TIP3 H243817 8.237 0.504 2.482 0.4889 -0.2921 0.7169 29732TIP3 OH243818 9.367 8.627 21.862 -0.2816 0.0712 -0.6399 29732TIP3 H143819 9.290 8.643 21.916 -1.0365 -2.7653 -0.7315 29732TIP3 H243820 9.438 8.673 21.907 -1.7403 1.6254 0.1793 29733TIP3 OH243821 7.728 3.654 1.298 -0.1393 0.2266 -0.3661 29733TIP3 H143822 7.778 3.583 1.258 -1.0293 0.2924 -1.6645 29733TIP3 H243823 7.747 3.730 1.243 1.9765 1.4374 1.8497 29734TIP3 OH243824 8.366 1.689 3.802 0.2123 0.4965 0.0678 29734TIP3 H143825 8.435 1.753 3.780 -0.0347 1.7639 2.6301 29734TIP3 H243826 8.292 1.743 3.831 -1.6595 -0.8733 -1.8663 29735TIP3 OH243827 5.120 8.219 1.614 0.1443 0.1782 -0.3105 29735TIP3 H143828 5.148 8.138 1.571 -1.8899 -0.5235 -0.4396 29735TIP3 H243829 5.197 8.248 1.663 1.3430 -1.0805 -1.3552 29736TIP3 OH243830 8.333 5.308 1.613 -0.2861 0.6384 0.3918 29736TIP3 H143831 8.254 5.341 1.571 0.5924 1.7675 -0.4310 29736TIP3 H243832 8.400 5.311 1.544 0.9531 1.6271 1.5846 29737TIP3 OH243833 3.576 10.582 22.457 -0.6625 -0.1061 0.4121 29737TIP3 H143834 3.540 10.519 22.395 -1.2002 1.6559 -1.1861 29737TIP3 H243835 3.664 10.550 22.476 -1.3893 -2.0184 0.7281 29738TIP3 OH243836 6.665 11.198 0.623 0.2357 -0.6135 0.2412 29738TIP3 H143837 6.758 11.220 0.612 0.2341 -0.4799 0.4836 29738TIP3 H243838 6.665 11.114 0.669 0.2373 -0.8326 -0.1510 29739TIP3 OH243839 6.643 9.808 22.171 0.3517 -0.1911 -1.1819 29739TIP3 H143840 6.685 9.859 22.240 1.0925 -2.0594 -0.1912 29739TIP3 H243841 6.579 9.868 22.132 1.6790 1.7031 -0.5766 29740TIP3 OH243842 3.848 6.505 4.474 0.2381 -0.1540 0.2111 29740TIP3 H143843 3.820 6.596 4.482 1.0904 0.2158 -0.7839 29740TIP3 H243844 3.943 6.508 4.487 0.9685 -0.2362 -3.6930 29741TIP3 OH243845 3.254 7.081 0.930 0.1334 0.6424 -0.3806 29741TIP3 H143846 3.272 7.002 0.981 0.3607 0.7172 -0.3407 29741TIP3 H243847 3.229 7.048 0.844 0.0307 0.5211 -0.3045 29742TIP3 OH243848 8.504 7.848 1.691 -0.3962 -0.1704 0.5199 29742TIP3 H143849 8.493 7.760 1.655 -0.3180 0.0171 0.0313 29742TIP3 H243850 8.462 7.906 1.627 0.1127 0.2031 0.5159 29743TIP3 OH243851 11.377 4.165 1.772 0.1610 -0.1924 -0.0165 29743TIP3 H143852 11.404 4.212 1.693 0.6134 2.7234 1.7206 29743TIP3 H243853 11.296 4.207 1.799 1.2399 0.5898 2.3100 29744TIP3 OH243854 0.301 0.595 2.299 -0.3640 0.3103 -0.0453 29744TIP3 H143855 0.343 0.651 2.364 -0.0247 -1.0169 0.9313 29744TIP3 H243856 0.236 0.545 2.349 -1.0272 0.2054 -0.9888 29745TIP3 OH243857 2.625 7.599 22.303 0.1908 -0.2309 -0.7007 29745TIP3 H143858 2.692 7.555 22.251 -0.2893 -1.0595 -0.6439 29745TIP3 H243859 2.661 7.602 22.392 1.2379 1.6615 -1.1451 29746TIP3 OH243860 6.823 4.173 21.228 -0.2008 -0.3922 0.7382 29746TIP3 H143861 6.881 4.227 21.281 -0.3427 -0.8820 1.3956 29746TIP3 H243862 6.822 4.088 21.271 0.2164 -1.0048 -0.4295 29747TIP3 OH243863 3.314 5.157 2.650 -0.0042 -0.0898 0.5132 29747TIP3 H143864 3.261 5.131 2.725 1.9561 -1.9816 1.3340 29747TIP3 H243865 3.290 5.095 2.581 2.2756 -2.1002 1.4285 29748TIP3 OH243866 0.988 10.996 19.446 0.2548 0.0156 0.0963 29748TIP3 H143867 0.963 10.925 19.387 -0.1426 1.9852 -2.2683 29748TIP3 H243868 1.051 11.048 19.396 0.3011 1.5121 1.6246 29749TIP3 OH243869 5.400 8.399 22.364 0.5155 0.3684 -0.8059 29749TIP3 H143870 5.476 8.456 22.375 0.2723 0.4151 0.8535 29749TIP3 H243871 5.411 8.332 22.432 0.2944 -1.0206 -2.0995 29750TIP3 OH243872 7.418 7.196 1.365 0.2750 -0.2894 0.2218 29750TIP3 H143873 7.410 7.203 1.270 0.7062 0.2479 0.2191 29750TIP3 H243874 7.511 7.182 1.381 0.2274 -0.2231 0.5739 29751TIP3 OH243875 3.976 4.969 20.808 0.0091 0.0916 0.2672 29751TIP3 H143876 4.058 4.963 20.858 0.9654 1.0441 -1.0994 29751TIP3 H243877 3.922 4.898 20.842 1.0383 0.0132 1.8595 29752TIP3 OH243878 3.899 6.127 22.122 -0.0382 -0.0997 0.0472 29752TIP3 H143879 3.839 6.063 22.162 0.4911 -0.5352 0.1677 29752TIP3 H243880 3.879 6.209 22.166 0.9489 -0.6858 1.7061 29753TIP3 OH243881 4.749 3.012 4.104 -0.1338 0.2652 0.6604 29753TIP3 H143882 4.726 2.964 4.025 2.2409 -2.1984 1.3019 29753TIP3 H243883 4.680 2.991 4.167 0.4810 -1.8876 0.7009 29754TIP3 OH243884 4.762 5.501 21.829 0.2632 -0.4126 0.1006 29754TIP3 H143885 4.825 5.504 21.757 -0.0146 -0.2691 -0.1370 29754TIP3 H243886 4.681 5.536 21.792 0.5512 1.2702 0.9181 29755TIP3 OH243887 1.025 9.930 20.146 0.9577 0.2914 0.0917 29755TIP3 H143888 1.105 9.960 20.188 0.0850 2.9313 0.0612 29755TIP3 H243889 0.955 9.980 20.188 -0.6471 -1.4224 -0.3529 29756TIP3 OH243890 5.230 1.337 19.780 -0.4494 0.0222 0.1877 29756TIP3 H143891 5.240 1.421 19.736 3.9545 -0.2366 0.2994 29756TIP3 H243892 5.217 1.274 19.709 2.2411 0.1614 -0.5343 29757TIP3 OH243893 3.809 8.267 3.185 -0.2732 0.5420 0.5870 29757TIP3 H143894 3.883 8.305 3.137 -0.9083 -2.6474 -3.4957 29757TIP3 H243895 3.838 8.179 3.209 -2.4233 -0.5762 -0.6009 29758TIP3 OH243896 10.769 11.566 19.837 0.3354 -0.0847 -0.3050 29758TIP3 H143897 10.786 11.602 19.924 0.9294 -1.8051 0.3199 29758TIP3 H243898 10.674 11.565 19.829 0.2766 0.0230 0.3491 29759TIP3 OH243899 3.302 4.126 2.908 -0.1139 -0.0655 0.7468 29759TIP3 H143900 3.263 4.056 2.960 1.7553 -0.8373 1.2123 29759TIP3 H243901 3.338 4.081 2.831 0.2275 0.5410 0.5463 29760TIP3 OH243902 3.849 2.798 0.654 0.5536 -0.0693 -0.1576 29760TIP3 H143903 3.797 2.840 0.586 2.6290 1.0078 -1.1834 29760TIP3 H243904 3.803 2.816 0.735 -1.0601 0.1293 -1.0845 29761TIP3 OH243905 11.432 9.043 0.003 0.8556 -0.4589 -0.0896 29761TIP3 H143906 11.446 8.949 0.011 0.5310 -0.3534 3.7142 29761TIP3 H243907 11.514 9.082 0.032 0.8748 0.4768 -1.3047 29762TIP3 OH243908 8.636 10.259 18.839 0.1332 -0.3513 0.6701 29762TIP3 H143909 8.671 10.187 18.786 0.1374 -1.1205 1.6832 29762TIP3 H243910 8.670 10.338 18.797 0.1416 -0.9286 -0.4585 29763TIP3 OH243911 0.600 4.549 21.411 -0.6721 -0.1657 -0.3180 29763TIP3 H143912 0.667 4.508 21.466 0.4640 0.9693 -0.8033 29763TIP3 H243913 0.638 4.633 21.385 -2.0027 0.1992 -1.2036 29764TIP3 OH243914 5.517 8.651 22.421 0.1408 0.6784 -0.2684 29764TIP3 H143915 5.545 8.743 22.420 -1.1613 1.1037 0.3696 29764TIP3 H243916 5.578 8.609 22.482 0.8334 1.0706 -0.6701 29765TIP3 OH243917 0.443 1.202 2.392 -0.1925 0.1637 0.6769 29765TIP3 H143918 0.495 1.139 2.342 -0.0259 0.9396 -0.1679 29765TIP3 H243919 0.507 1.256 2.438 -0.3236 -0.1397 1.2134 29766TIP3 OH243920 1.924 4.668 19.909 -0.3785 -0.2384 -0.0111 29766TIP3 H143921 2.010 4.706 19.889 -0.8399 0.0466 -1.6004 29766TIP3 H243922 1.901 4.706 19.994 1.9374 -1.9058 1.4832 29767TIP3 OH243923 9.145 1.776 1.279 -0.8783 -0.1886 -0.1329 29767TIP3 H143924 9.082 1.730 1.224 0.5547 0.1712 -2.1910 29767TIP3 H243925 9.120 1.868 1.272 0.8035 0.1939 -2.4486 29768TIP3 OH243926 2.881 11.220 20.950 -0.6169 -0.1701 -0.3353 29768TIP3 H143927 2.973 11.203 20.930 -0.7231 0.1567 -1.1327 29768TIP3 H243928 2.834 11.152 20.903 -0.8337 0.1905 -0.6442 29769TIP3 OH243929 10.407 5.196 19.254 0.1268 0.2335 0.1100 29769TIP3 H143930 10.330 5.148 19.284 0.7482 -2.0038 -1.6179 29769TIP3 H243931 10.380 5.233 19.169 0.2803 1.3205 0.5224 29770TIP3 OH243932 2.504 4.333 2.893 0.0260 0.0389 -0.3294 29770TIP3 H143933 2.450 4.411 2.881 0.3050 0.2112 -0.4491 29770TIP3 H243934 2.499 4.287 2.810 0.3535 0.2367 -0.4607 29771TIP3 OH243935 9.091 0.369 1.042 0.3322 -0.1547 0.5132 29771TIP3 H143936 9.021 0.322 1.087 -1.3747 1.6773 -0.0969 29771TIP3 H243937 9.110 0.316 0.964 0.3629 -1.1687 1.1880 29772TIP3 OH243938 2.331 0.727 2.269 -0.0427 0.5969 0.5378 29772TIP3 H143939 2.285 0.811 2.275 -0.2084 0.4704 1.1250 29772TIP3 H243940 2.359 0.709 2.358 0.8882 0.5205 0.2373 29773TIP3 OH243941 9.786 9.069 0.543 -0.0468 -0.5272 -0.0592 29773TIP3 H143942 9.702 9.026 0.529 0.6817 -1.9742 -0.2622 29773TIP3 H243943 9.828 9.018 0.612 0.6230 0.2366 0.1130 29774TIP3 OH243944 7.937 6.363 0.289 0.3340 0.3754 -0.6352 29774TIP3 H143945 8.027 6.390 0.307 0.5840 0.2767 -1.6356 29774TIP3 H243946 7.931 6.273 0.321 0.6606 0.3081 -0.7646 29775TIP3 OH243947 7.346 7.459 1.116 -0.2763 0.1656 -0.6117 29775TIP3 H143948 7.355 7.364 1.117 -1.0458 0.0796 -0.8716 29775TIP3 H243949 7.252 7.474 1.105 -0.4363 0.9695 1.4753 29776TIP3 OH243950 9.778 11.390 2.440 -0.0152 -0.6281 -0.0870 29776TIP3 H143951 9.733 11.429 2.515 -0.2195 -0.2508 -0.4066 29776TIP3 H243952 9.830 11.319 2.478 -0.4308 -0.6940 0.3574 29777TIP3 OH243953 7.693 9.908 1.061 0.0167 0.3444 -0.2067 29777TIP3 H143954 7.777 9.863 1.058 -0.7678 -1.1291 -0.7761 29777TIP3 H243955 7.629 9.839 1.080 -1.1396 1.3443 -0.3380 29778TIP3 OH243956 6.241 7.901 0.283 -0.3103 0.2572 -0.2245 29778TIP3 H143957 6.190 7.965 0.233 0.5833 1.2263 0.0586 29778TIP3 H243958 6.191 7.888 0.363 0.2590 1.8437 0.4346 29779TIP3 OH243959 8.756 10.329 22.413 0.4368 -0.0472 -0.2639 29779TIP3 H143960 8.838 10.363 22.449 -0.2561 -0.0548 1.4120 29779TIP3 H243961 8.705 10.407 22.390 0.4561 -0.0164 -0.2043 29780TIP3 OH243962 7.896 2.012 1.458 -0.3977 0.5097 0.2406 29780TIP3 H143963 7.862 1.931 1.422 -2.4163 0.7340 1.4736 29780TIP3 H243964 7.912 1.993 1.550 2.2702 0.6431 -0.1149 29781TIP3 OH243965 4.927 0.482 1.162 0.3782 -0.1531 -0.0323 29781TIP3 H143966 4.848 0.522 1.124 -0.2597 -0.5468 0.8505 29781TIP3 H243967 4.918 0.389 1.143 0.3670 -0.2672 0.5111 29782TIP3 OH243968 11.191 1.916 19.548 -0.0556 -0.2690 0.5213 29782TIP3 H143969 11.116 1.876 19.504 -0.3481 0.0684 0.7075 29782TIP3 H243970 11.212 1.856 19.619 -0.8456 0.1757 1.1420 29783TIP3 OH243971 3.780 10.614 19.791 0.5937 0.1903 0.3621 29783TIP3 H143972 3.824 10.699 19.786 0.9775 0.2408 2.9342 29783TIP3 H243973 3.842 10.553 19.752 1.2304 0.8217 0.3625 29784TIP3 OH243974 10.796 3.796 0.652 -0.4086 -0.1648 0.3132 29784TIP3 H143975 10.871 3.756 0.608 0.7461 1.7479 0.4722 29784TIP3 H243976 10.793 3.886 0.620 -2.0929 0.0712 1.0131 29785TIP3 OH243977 3.114 7.252 3.210 0.1027 0.7475 0.0513 29785TIP3 H143978 3.121 7.179 3.147 -1.0869 0.1951 0.5281 29785TIP3 H243979 3.094 7.209 3.293 0.2740 1.5724 0.5177 29786TIP3 OH243980 7.997 4.179 21.177 -0.4434 -0.0800 0.4904 29786TIP3 H143981 7.937 4.157 21.106 -0.1800 -0.4016 0.3664 29786TIP3 H243982 7.949 4.242 21.230 -0.6469 0.1483 0.0378 29787TIP3 OH243983 0.847 6.345 2.553 -0.2760 -0.1413 0.1100 29787TIP3 H143984 0.911 6.296 2.501 0.6871 1.2908 -0.1143 29787TIP3 H243985 0.804 6.278 2.607 0.1749 -1.3773 -1.0007 29788TIP3 OH243986 8.172 8.461 20.463 -0.1383 0.1231 -0.0345 29788TIP3 H143987 8.077 8.456 20.469 -0.0962 0.2926 0.8414 29788TIP3 H243988 8.204 8.427 20.546 0.6062 -0.7345 -0.6419 29789TIP3 OH243989 4.590 3.240 21.098 0.1775 -0.5365 -0.4355 29789TIP3 H143990 4.525 3.229 21.168 -0.7491 0.4436 -1.1146 29789TIP3 H243991 4.577 3.329 21.067 0.4271 -1.0202 -2.0052 29790TIP3 OH243992 3.755 0.916 19.309 0.2691 0.4613 -0.4614 29790TIP3 H143993 3.739 0.996 19.360 2.3189 0.1963 0.6911 29790TIP3 H243994 3.832 0.936 19.256 1.6614 -1.1102 0.8365 29791TIP3 OH243995 2.411 2.212 19.344 0.2214 0.1260 -0.7949 29791TIP3 H143996 2.455 2.210 19.259 2.5374 -1.4937 0.3167 29791TIP3 H243997 2.475 2.252 19.402 -1.5427 1.7424 0.1375 29792TIP3 OH243998 5.638 2.633 3.713 -0.0987 0.0910 -0.5125 29792TIP3 H143999 5.549 2.667 3.704 -0.3471 -0.4209 -0.0456 29792TIP3 H244000 5.682 2.657 3.631 -0.2578 1.5486 -0.2082 29793TIP3 OH244001 11.277 1.712 0.054 0.0029 0.2504 -0.2075 29793TIP3 H144002 11.226 1.781 0.012 0.5721 0.1365 -1.1286 29793TIP3 H244003 11.227 1.688 0.131 -1.6118 -0.2291 -1.3627 29794TIP3 OH244004 2.673 0.910 2.238 -0.7966 0.0900 0.0978 29794TIP3 H144005 2.607 0.927 2.306 0.7741 1.8287 1.2942 29794TIP3 H244006 2.687 0.995 2.196 0.3758 -0.3309 -0.4027 29795TIP3 OH244007 6.337 7.244 22.245 0.0123 0.1737 -0.2090 29795TIP3 H144008 6.289 7.270 22.167 -1.9003 1.8590 1.3950 29795TIP3 H244009 6.407 7.309 22.254 -0.5818 0.7853 0.1373 29796TIP3 OH244010 6.863 6.282 21.801 0.0850 0.2445 0.6046 29796TIP3 H144011 6.809 6.218 21.755 -0.8779 2.4668 -1.5844 29796TIP3 H244012 6.929 6.310 21.736 1.0974 0.7743 1.8076 29797TIP3 OH244013 0.766 0.809 19.797 -0.7367 -0.3078 0.9979 29797TIP3 H144014 0.856 0.776 19.806 -0.5810 -0.0941 0.2408 29797TIP3 H244015 0.732 0.765 19.719 -0.4379 1.4935 -0.2084 29798TIP3 OH244016 10.602 8.221 19.141 0.0289 0.7473 0.0655 29798TIP3 H144017 10.591 8.308 19.179 1.4404 1.4714 -1.1034 29798TIP3 H244018 10.659 8.234 19.065 -0.1824 -1.1149 -0.4756 29799TIP3 OH244019 1.436 3.714 2.572 0.8435 0.5770 0.3879 29799TIP3 H144020 1.368 3.673 2.519 0.5635 0.3314 0.9305 29799TIP3 H244021 1.501 3.744 2.509 0.5091 0.2979 -0.0930 29800TIP3 OH244022 9.130 9.154 21.972 -0.3561 0.6971 0.4899 29800TIP3 H144023 9.204 9.211 21.952 0.7509 -0.4629 1.1979 29800TIP3 H244024 9.082 9.147 21.889 0.8208 0.7301 -0.2078 29801TIP3 OH244025 0.201 11.461 0.596 -0.1547 -0.0999 0.0789 29801TIP3 H144026 0.256 11.420 0.530 0.2607 -0.2945 0.5430 29801TIP3 H244027 0.260 11.476 0.670 -0.6283 0.0706 0.4231 29802TIP3 OH244028 0.424 4.657 1.333 0.0010 -0.1919 -0.3377 29802TIP3 H144029 0.455 4.623 1.417 0.4207 0.6654 -0.1314 29802TIP3 H244030 0.504 4.669 1.281 -0.1133 0.6496 -0.3288 29803TIP3 OH244031 9.612 1.785 1.369 -0.3073 0.1119 0.1501 29803TIP3 H144032 9.540 1.730 1.340 1.0254 -0.9375 -1.3597 29803TIP3 H244033 9.611 1.860 1.310 0.2401 -0.2547 -0.3371 29804TIP3 OH244034 1.246 3.536 1.946 0.5467 -0.7223 -0.0715 29804TIP3 H144035 1.319 3.478 1.923 0.5386 -0.6974 -0.1579 29804TIP3 H244036 1.180 3.519 1.880 0.2044 -1.2431 0.3993 29805TIP3 OH244037 9.456 4.000 20.340 -0.5317 0.3085 0.1370 29805TIP3 H144038 9.378 3.954 20.310 -0.8281 1.8975 -1.6709 29805TIP3 H244039 9.422 4.067 20.399 -0.3617 0.0494 0.5369 29806TIP3 OH244040 6.698 11.190 3.068 0.1641 0.0603 0.2661 29806TIP3 H144041 6.662 11.217 3.152 -1.1827 1.7684 -0.7790 29806TIP3 H244042 6.631 11.213 3.004 0.6332 -2.2863 -1.1987 29807TIP3 OH244043 5.690 5.549 20.839 -0.4222 -0.6585 0.1511 29807TIP3 H144044 5.745 5.489 20.788 -0.8781 -0.9021 -0.0610 29807TIP3 H244045 5.752 5.607 20.882 0.0651 -1.5955 0.7603 29808TIP3 OH244046 1.785 1.299 2.599 -0.0374 0.3501 0.1061 29808TIP3 H144047 1.765 1.392 2.592 0.2279 0.3586 -0.7021 29808TIP3 H244048 1.817 1.287 2.688 -0.6746 0.9104 0.4208 29809TIP3 OH244049 3.378 0.357 0.289 -0.2343 0.3944 -0.1269 29809TIP3 H144050 3.339 0.283 0.242 -0.2923 -1.4672 2.6037 29809TIP3 H244051 3.461 0.323 0.322 1.4872 2.7537 -1.7398 29810TIP3 OH244052 6.808 2.032 22.351 -0.3648 0.1409 -0.7060 29810TIP3 H144053 6.834 2.059 22.439 -1.5809 -0.3231 -0.1961 29810TIP3 H244054 6.891 2.031 22.302 0.0565 2.3956 -0.1332 29811TIP3 OH244055 1.520 7.986 2.574 0.1908 -0.0296 -0.0031 29811TIP3 H144056 1.596 7.929 2.560 -0.8438 -1.7262 0.8363 29811TIP3 H244057 1.457 7.959 2.508 1.3768 3.6800 -2.9838 29812TIP3 OH244058 7.417 8.003 4.024 0.2542 -0.0888 0.2184 29812TIP3 H144059 7.429 7.969 3.935 1.7297 0.9595 -0.0166 29812TIP3 H244060 7.363 8.081 4.013 3.6408 2.4274 -0.4094 29813TIP3 OH244061 0.150 1.768 20.433 -0.5479 0.7372 -0.1127 29813TIP3 H144062 0.176 1.833 20.498 -2.4829 0.1559 1.3668 29813TIP3 H244063 0.226 1.710 20.425 0.0277 1.3052 1.0259 29814TIP3 OH244064 8.720 9.841 1.226 -0.5456 -0.6444 -0.1948 29814TIP3 H144065 8.641 9.791 1.242 0.3114 -2.4309 -1.1897 29814TIP3 H244066 8.738 9.886 1.308 -1.4298 -1.9057 0.7242 29815TIP3 OH244067 0.539 11.477 21.742 0.3702 -0.1186 -0.9401 29815TIP3 H144068 0.539 11.404 21.679 1.0338 -1.6575 0.7504 29815TIP3 H244069 0.622 11.522 21.727 0.7796 -0.8188 -0.8001 29816TIP3 OH244070 9.342 9.780 21.337 -0.3104 0.3998 0.0256 29816TIP3 H144071 9.272 9.784 21.402 -0.2728 0.3096 0.0720 29816TIP3 H244072 9.389 9.863 21.347 -0.4247 0.4702 -0.0240 29817TIP3 OH244073 9.957 0.397 0.882 -0.0350 0.3685 -0.3036 29817TIP3 H144074 9.893 0.366 0.946 -2.1587 0.9928 -2.0501 29817TIP3 H244075 9.979 0.319 0.831 1.0831 0.0420 0.6053 29818TIP3 OH244076 8.563 7.141 2.544 0.1575 0.1461 0.6094 29818TIP3 H144077 8.569 7.074 2.476 0.5276 0.3658 0.4220 29818TIP3 H244078 8.591 7.096 2.624 -1.2430 -0.3952 0.8294 29819TIP3 OH244079 6.946 0.324 2.527 -0.5116 -0.0941 -0.1426 29819TIP3 H144080 7.032 0.318 2.486 -1.1769 -1.2045 -1.4871 29819TIP3 H244081 6.963 0.352 2.617 1.3681 -1.5597 0.0114 29820TIP3 OH244082 4.407 4.168 3.379 -0.4444 -0.1726 -0.5396 29820TIP3 H144083 4.373 4.254 3.403 -1.2445 -0.7509 0.4665 29820TIP3 H244084 4.467 4.185 3.306 -0.9597 1.1690 -0.6648 29821TIP3 OH244085 10.404 10.839 21.989 0.1070 0.2144 0.5526 29821TIP3 H144086 10.378 10.767 21.932 0.8569 -1.3651 2.1141 29821TIP3 H244087 10.480 10.806 22.037 -0.0009 1.7607 1.8716 29822TIP3 OH244088 3.313 7.013 20.736 0.4740 0.6180 0.1372 29822TIP3 H144089 3.403 7.029 20.705 0.5280 -0.6197 -0.3982 29822TIP3 H244090 3.309 6.919 20.749 -0.5854 0.7370 0.7293 29823TIP3 OH244091 1.125 6.448 21.113 0.0848 0.5890 -0.3710 29823TIP3 H144092 1.198 6.394 21.086 -0.0811 0.7512 -1.1634 29823TIP3 H244093 1.047 6.401 21.084 -0.0763 1.0264 -0.6671 29824TIP3 OH244094 4.695 1.569 20.553 -0.7189 0.0834 0.3250 29824TIP3 H144095 4.642 1.618 20.490 -0.8314 1.2192 1.2570 29824TIP3 H244096 4.747 1.509 20.500 -0.9861 0.8371 -0.8206 29825TIP3 OH244097 3.888 10.322 2.475 0.1584 0.6530 0.6297 29825TIP3 H144098 3.829 10.380 2.427 -0.7022 -1.0408 -0.4416 29825TIP3 H244099 3.969 10.323 2.423 -0.4531 -0.4340 -0.3969 29826TIP3 OH244100 8.133 6.761 22.199 -0.4104 -0.5475 0.0459 29826TIP3 H144101 8.177 6.691 22.151 1.0829 0.0993 0.4162 29826TIP3 H244102 8.137 6.836 22.140 -2.2615 -0.8165 -0.4683 29827TIP3 OH244103 1.781 8.484 0.191 -0.0586 -0.2557 -0.0695 29827TIP3 H144104 1.688 8.499 0.175 0.0193 -0.1671 -0.4511 29827TIP3 H244105 1.813 8.566 0.228 -0.3543 -0.6416 1.0637 29828TIP3 OH244106 8.729 5.475 22.228 -0.3662 0.2587 0.5896 29828TIP3 H144107 8.733 5.493 22.322 0.1108 0.0321 0.6168 29828TIP3 H244108 8.724 5.380 22.222 -2.8187 0.3414 0.4481 29829TIP3 OH244109 7.723 7.805 20.269 0.7673 0.5996 -0.4005 29829TIP3 H144110 7.748 7.745 20.340 0.4483 0.8506 -0.0764 29829TIP3 H244111 7.737 7.754 20.189 0.6987 0.1628 -0.1355 29830TIP3 OH244112 4.023 3.932 0.075 -0.4239 0.4304 0.0405 29830TIP3 H144113 4.072 4.004 0.114 1.0946 -1.1954 1.3371 29830TIP3 H244114 4.003 3.874 0.149 -2.7550 0.1252 -0.7577 29831TIP3 OH244115 9.726 3.304 1.199 0.4701 0.2816 0.5008 29831TIP3 H144116 9.648 3.253 1.178 0.4070 0.4264 0.3780 29831TIP3 H244117 9.788 3.240 1.232 -0.1645 0.3568 1.8971 29832TIP3 OH244118 8.677 3.001 19.148 -0.1212 0.1442 -0.3848 29832TIP3 H144119 8.748 3.036 19.096 1.8593 -0.1250 1.9548 29832TIP3 H244120 8.670 2.909 19.121 0.9786 -0.0313 -0.1006 29833TIP3 OH244121 6.343 7.188 1.780 -0.5673 0.1387 0.0293 29833TIP3 H144122 6.359 7.259 1.842 -3.5536 -0.4489 1.6544 29833TIP3 H244123 6.430 7.165 1.747 0.6118 4.1327 -0.2319 29834TIP3 OH244124 6.889 9.550 0.814 0.3293 -0.7113 0.2601 29834TIP3 H144125 6.851 9.542 0.902 0.6671 -1.3653 0.3484 29834TIP3 H244126 6.935 9.467 0.800 0.5252 -0.4906 -0.4180 29835TIP3 OH244127 8.710 6.761 1.002 -0.0405 -0.7600 -0.1191 29835TIP3 H144128 8.688 6.819 0.929 -1.0761 -1.1535 -0.1294 29835TIP3 H244129 8.746 6.683 0.960 -2.6137 -1.8982 -0.3990 29836TIP3 OH244130 1.486 2.105 2.430 -0.1075 -0.3342 -0.1198 29836TIP3 H144131 1.468 2.014 2.404 -0.9748 -0.4582 0.8712 29836TIP3 H244132 1.579 2.116 2.413 -0.3487 -0.8243 -1.9929 29837TIP3 OH244133 8.877 2.767 1.871 0.0568 -0.5290 0.2531 29837TIP3 H144134 8.954 2.758 1.814 1.0005 1.6129 1.0703 29837TIP3 H244135 8.905 2.733 1.956 -0.6825 -1.8257 0.0056 29838TIP3 OH244136 10.824 4.500 1.877 0.1351 0.1094 0.0222 29838TIP3 H144137 10.783 4.499 1.791 0.7541 -0.8424 -0.2738 29838TIP3 H244138 10.909 4.543 1.862 -0.4862 1.5768 0.5245 29839TIP3 OH244139 9.810 2.327 1.025 0.0510 0.3282 1.2900 29839TIP3 H144140 9.901 2.303 1.039 0.2273 0.3896 0.2976 29839TIP3 H244141 9.776 2.258 0.968 0.5119 2.2125 -1.4529 29840TIP3 OH244142 9.855 5.784 21.271 -0.0601 0.5566 -0.3849 29840TIP3 H144143 9.926 5.731 21.235 0.8005 -0.8048 2.9438 29840TIP3 H244144 9.779 5.725 21.271 -0.1575 0.6805 -0.3573 29841TIP3 OH244145 6.711 9.571 1.031 -0.4528 0.1148 -0.0881 29841TIP3 H144146 6.657 9.638 1.072 0.1516 -1.0092 2.7970 29841TIP3 H244147 6.670 9.488 1.058 1.7511 -0.7233 0.9299 29842TIP3 OH244148 7.978 7.083 0.240 -0.1846 0.0660 0.2619 29842TIP3 H144149 7.987 7.166 0.191 1.3189 1.2258 2.3400 29842TIP3 H244150 8.016 7.017 0.181 -1.0231 0.8948 -1.2707 29843TIP3 OH244151 2.983 2.727 21.673 0.0255 -0.2338 -0.0601 29843TIP3 H144152 2.948 2.647 21.711 0.6186 -0.1238 0.7446 29843TIP3 H244153 2.906 2.778 21.649 -0.3665 -1.4340 -1.4720 29844TIP3 OH244154 0.736 7.725 19.125 -0.3603 -0.5038 0.0742 29844TIP3 H144155 0.830 7.739 19.134 0.2440 -3.1342 -1.1179 29844TIP3 H244156 0.708 7.697 19.212 -0.0527 0.2745 0.4316 29845TIP3 OH244157 7.530 0.194 2.347 0.0566 -0.0235 -0.7043 29845TIP3 H144158 7.493 0.124 2.401 -0.6045 -0.2111 -1.3689 29845TIP3 H244159 7.623 0.175 2.343 -0.2067 -1.2843 -1.4491 29846TIP3 OH244160 4.676 9.977 20.171 0.4100 -0.5448 0.4508 29846TIP3 H144161 4.647 10.029 20.096 1.1137 -2.1785 -1.0406 29846TIP3 H244162 4.607 9.988 20.236 0.3129 1.8146 0.0201 29847TIP3 OH244163 2.207 9.405 21.510 -0.3469 -0.0717 0.1956 29847TIP3 H144164 2.276 9.467 21.533 -1.0761 0.6483 0.4698 29847TIP3 H244165 2.144 9.457 21.460 -0.7585 -0.6928 0.0563 29848TIP3 OH244166 9.136 3.232 21.291 0.4312 -0.1680 0.4514 29848TIP3 H144167 9.044 3.214 21.276 0.3253 -1.3075 2.1820 29848TIP3 H244168 9.181 3.200 21.213 -0.4118 -2.0083 0.6742 29849TIP3 OH244169 11.546 10.467 19.876 0.0723 0.1129 0.3480 29849TIP3 H144170 11.458 10.465 19.912 0.9686 1.2219 2.8213 29849TIP3 H244171 11.561 10.560 19.855 0.9083 0.0596 0.6742 29850TIP3 OH244172 7.137 7.035 2.783 -0.6833 0.1117 -0.6374 29850TIP3 H144173 7.149 7.055 2.876 -0.7487 -0.6415 -0.4605 29850TIP3 H244174 7.151 6.941 2.777 -1.3870 0.0461 -1.2796 29851TIP3 OH244175 10.454 1.803 21.527 0.1546 -0.7666 -0.4492 29851TIP3 H144176 10.543 1.768 21.530 -0.0029 -1.2348 2.8781 29851TIP3 H244177 10.462 1.892 21.561 -0.5108 -0.3883 -1.2528 29852TIP3 OH244178 3.866 2.941 22.169 0.0305 0.2702 -0.4477 29852TIP3 H144179 3.946 2.893 22.150 0.5925 1.2780 -0.6568 29852TIP3 H244180 3.811 2.878 22.216 1.0475 -0.3417 -0.0508 29853TIP3 OH244181 7.907 1.174 0.507 -0.0794 0.2554 -0.3341 29853TIP3 H144182 7.900 1.079 0.515 -0.6789 0.3100 -0.1562 29853TIP3 H244183 7.871 1.208 0.589 0.5542 0.6270 -0.2027 29854TIP3 OH244184 2.896 11.129 22.024 0.2086 -0.1657 -0.2744 29854TIP3 H144185 2.803 11.125 22.044 -0.0109 1.6335 -0.7027 29854TIP3 H244186 2.930 11.042 22.046 -1.5322 -0.8106 0.0000 29855TIP3 OH244187 11.218 7.648 0.993 -0.4777 0.3346 0.2893 29855TIP3 H144188 11.237 7.582 0.926 -1.7401 0.2164 0.0051 29855TIP3 H244189 11.284 7.716 0.980 0.3273 -0.4759 0.0299 29856TIP3 OH244190 7.023 11.095 0.942 0.1783 0.0189 -0.3631 29856TIP3 H144191 7.108 11.081 0.900 -0.9539 -1.6656 -2.2453 29856TIP3 H244192 7.039 11.165 1.005 2.9106 -0.1305 -0.7717 29857TIP3 OH244193 11.484 3.653 22.470 0.1155 -0.1892 -1.1390 29857TIP3 H144194 11.568 3.608 22.470 -0.3270 -1.0539 0.1831 29857TIP3 H244195 11.421 3.587 22.441 -0.4426 -0.2549 0.1590 29858TIP3 OH244196 1.833 1.842 3.146 -0.3544 -0.1203 -0.3718 29858TIP3 H144197 1.760 1.884 3.101 -0.5790 0.3579 0.4233 29858TIP3 H244198 1.830 1.878 3.234 1.0322 0.1398 -0.4142 29859TIP3 OH244199 10.811 4.246 4.264 0.0165 -0.6111 0.1127 29859TIP3 H144200 10.726 4.212 4.293 -0.3696 -0.2860 -0.6128 29859TIP3 H244201 10.798 4.267 4.172 1.6215 -2.8859 -0.7063 29860TIP3 OH244202 6.691 0.097 1.605 -0.5345 -0.1518 -0.6728 29860TIP3 H144203 6.776 0.125 1.569 0.0389 -0.8373 0.1141 29860TIP3 H244204 6.714 0.033 1.672 -1.5635 1.0796 0.9166 29861TIP3 OH244205 3.112 8.747 1.727 -0.1342 0.0971 -0.3588 29861TIP3 H144206 3.123 8.760 1.821 -0.1714 1.1138 -0.4879 29861TIP3 H244207 3.131 8.654 1.714 3.1279 0.5576 0.1998 29862TIP3 OH244208 8.532 5.967 22.069 0.1612 -0.2299 0.6787 29862TIP3 H144209 8.565 5.953 21.980 0.0641 0.2336 0.5658 29862TIP3 H244210 8.507 5.880 22.100 2.3318 -0.7499 1.1036 29863TIP3 OH244211 10.414 2.362 2.720 0.0471 -0.0562 0.0422 29863TIP3 H144212 10.432 2.312 2.640 -0.0380 -0.0862 0.0418 29863TIP3 H244213 10.321 2.347 2.738 -0.2961 1.0876 -0.6485 29864TIP3 OH244214 7.850 4.793 1.607 0.1349 -1.0939 0.0495 29864TIP3 H144215 7.781 4.792 1.673 3.0053 -0.4011 3.3882 29864TIP3 H244216 7.855 4.703 1.575 0.5098 -2.2726 3.1028 29865TIP3 OH244217 0.189 10.290 2.631 0.5041 -0.0711 -0.0212 29865TIP3 H144218 0.270 10.285 2.582 0.5851 0.4199 0.0580 29865TIP3 H244219 0.189 10.378 2.670 -0.0858 -0.0422 -0.0675 29866TIP3 OH244220 5.096 0.783 2.343 0.0858 0.0890 -0.0312 29866TIP3 H144221 5.066 0.727 2.414 0.1875 1.2532 0.9675 29866TIP3 H244222 5.176 0.742 2.311 1.3690 0.7522 2.1235 29867TIP3 OH244223 7.184 6.313 22.240 -0.0017 0.3297 -0.5186 29867TIP3 H144224 7.241 6.256 22.291 1.9609 3.6906 1.3989 29867TIP3 H244225 7.099 6.268 22.240 1.8953 -3.6739 -1.3750 29868TIP3 OH244226 7.436 4.739 21.564 0.1995 0.0738 -0.2740 29868TIP3 H144227 7.386 4.696 21.494 -0.8050 1.6428 -0.5873 29868TIP3 H244228 7.374 4.747 21.636 0.4818 0.6436 -0.0907 29869TIP3 OH244229 2.957 2.126 2.747 0.1202 0.1293 0.5076 29869TIP3 H144230 3.043 2.085 2.746 -0.1887 -0.5423 -0.7147 29869TIP3 H244231 2.914 2.090 2.825 -0.6194 -3.0461 -1.1722 29870TIP3 OH244232 4.746 1.096 2.275 0.2846 0.8131 0.4381 29870TIP3 H144233 4.789 1.127 2.195 -2.1854 0.5180 -1.1219 29870TIP3 H244234 4.805 1.031 2.311 0.8699 -0.0570 -1.9504 29871TIP3 OH244235 9.312 11.161 21.172 0.0580 -0.5234 -0.7104 29871TIP3 H144236 9.335 11.236 21.226 0.4170 0.7309 -2.5367 29871TIP3 H244237 9.387 11.102 21.178 0.3868 -0.0735 -0.4004 29872TIP3 OH244238 5.303 1.910 21.020 0.5541 0.3579 -0.0217 29872TIP3 H144239 5.372 1.858 20.979 -1.3973 -2.6803 0.2294 29872TIP3 H244240 5.337 1.930 21.107 2.4700 2.0221 -1.0738 29873TIP3 OH244241 11.471 3.156 2.081 -0.2738 0.5595 1.0368 29873TIP3 H144242 11.530 3.214 2.130 0.1478 1.6960 -0.7168 29873TIP3 H244243 11.525 3.121 2.010 -0.8812 -1.0020 1.2935 29874TIP3 OH244244 9.318 7.597 19.064 0.2384 0.5671 0.2632 29874TIP3 H144245 9.270 7.543 19.128 1.3698 0.1401 0.7809 29874TIP3 H244246 9.257 7.608 18.991 -0.8241 0.4573 1.1095 29875TIP3 OH244247 7.177 6.548 19.463 0.0984 0.3303 -0.3830 29875TIP3 H144248 7.221 6.565 19.546 1.6434 -0.7516 -0.9348 29875TIP3 H244249 7.142 6.633 19.436 -1.5255 0.4986 1.9266 29876TIP3 OH244250 6.180 4.471 22.009 0.6481 0.2661 -0.6383 29876TIP3 H144251 6.243 4.443 22.076 1.0946 -1.5673 -1.7451 29876TIP3 H244252 6.095 4.466 22.052 1.0423 0.4094 0.1745 29877TIP3 OH244253 5.882 11.086 21.563 -0.1384 -0.3979 -0.0933 29877TIP3 H144254 5.820 11.053 21.628 0.3304 1.8585 1.6100 29877TIP3 H244255 5.829 11.138 21.503 -0.2169 -0.3877 -0.0154 29878TIP3 OH244256 8.920 7.260 3.054 0.4341 0.0298 0.3073 29878TIP3 H144257 8.877 7.271 3.139 -0.1354 -0.8837 0.1574 29878TIP3 H244258 8.970 7.340 3.041 0.6312 0.1288 1.5697 29879TIP3 OH244259 2.831 8.034 21.742 0.2441 -0.0062 -0.9439 29879TIP3 H144260 2.908 8.036 21.685 -0.9301 -0.1373 -2.6246 29879TIP3 H244261 2.815 7.941 21.756 0.8088 0.0331 0.0369 29880TIP3 OH244262 1.013 4.241 19.091 -0.7236 -0.0806 0.3631 29880TIP3 H144263 1.014 4.191 19.172 2.2859 -0.2158 0.3365 29880TIP3 H244264 1.065 4.189 19.030 1.7226 2.5069 0.0448 29881TIP3 OH244265 3.008 3.624 20.764 0.1865 0.1425 -0.4700 29881TIP3 H144266 3.026 3.573 20.842 1.0680 -1.6012 -1.7456 29881TIP3 H244267 2.992 3.559 20.695 0.2873 1.5790 -1.9250 29882TIP3 OH244268 1.203 7.132 0.614 0.4935 0.7115 -0.3204 29882TIP3 H144269 1.247 7.165 0.536 -0.9334 0.0047 -1.4725 29882TIP3 H244270 1.190 7.209 0.669 -0.2494 1.5881 -1.6754 29883TIP3 OH244271 7.334 7.213 1.638 0.1899 -0.0359 0.5165 29883TIP3 H144272 7.293 7.299 1.635 0.7885 0.2945 1.4825 29883TIP3 H244273 7.401 7.217 1.569 0.3383 0.3330 0.6808 29884TIP3 OH244274 5.769 10.286 20.210 -0.6216 -0.9134 0.1560 29884TIP3 H144275 5.827 10.343 20.261 0.8137 -1.3055 -0.9931 29884TIP3 H244276 5.689 10.338 20.199 -0.1334 0.0370 0.9027 29885TIP3 OH244277 0.448 4.600 0.623 0.2482 0.1245 0.4609 29885TIP3 H144278 0.543 4.587 0.619 0.1389 -0.2597 -1.5797 29885TIP3 H244279 0.428 4.596 0.717 1.9576 -1.8689 0.8075 29886TIP3 OH244280 5.161 6.274 0.637 -0.7449 -0.1422 -0.1030 29886TIP3 H144281 5.200 6.193 0.671 1.0712 0.3411 -0.9223 29886TIP3 H244282 5.091 6.244 0.580 -0.5662 -1.1109 0.1537 29887TIP3 OH244283 6.728 5.036 1.374 0.0811 -0.0512 -0.2745 29887TIP3 H144284 6.765 5.085 1.447 2.1548 0.2369 -1.4297 29887TIP3 H244285 6.682 4.963 1.415 0.0618 0.8279 1.3446 29888TIP3 OH244286 3.572 7.610 22.124 0.0372 0.3452 0.1989 29888TIP3 H144287 3.620 7.583 22.202 -0.7509 0.3952 0.6998 29888TIP3 H244288 3.509 7.675 22.154 0.0412 0.7123 -0.5568 29889TIP3 OH244289 0.759 5.009 2.229 -0.7076 0.1338 -0.0525 29889TIP3 H144290 0.811 4.961 2.164 -0.1152 0.6128 0.0559 29889TIP3 H244291 0.739 4.944 2.297 0.3205 0.0999 0.2282 29890TIP3 OH244292 11.243 6.534 2.477 0.1710 -0.7366 -0.1573 29890TIP3 H144293 11.269 6.442 2.480 0.8503 -0.5607 -0.5307 29890TIP3 H244294 11.150 6.533 2.501 0.4439 -1.3948 0.9273 29891TIP3 OH244295 0.149 4.432 2.471 0.3149 -0.3059 -0.3669 29891TIP3 H144296 0.168 4.386 2.553 -0.3654 1.3200 0.7550 29891TIP3 H244297 0.092 4.373 2.422 0.7174 -1.2884 0.3274 29892TIP3 OH244298 3.129 6.510 3.533 0.3559 0.5512 -0.1389 29892TIP3 H144299 3.130 6.483 3.625 0.1179 -2.8351 -1.0074 29892TIP3 H244300 3.061 6.456 3.493 0.2684 2.1283 -2.2909 29893TIP3 OH244301 0.824 4.109 3.088 0.4070 0.0910 0.3486 29893TIP3 H144302 0.744 4.160 3.070 -0.7534 -1.8954 -0.4756 29893TIP3 H244303 0.879 4.168 3.138 -0.9664 2.0614 -0.3271 29894TIP3 OH244304 6.169 3.833 0.373 -0.2593 -0.2142 0.5614 29894TIP3 H144305 6.171 3.927 0.390 1.2529 0.0533 -0.7814 29894TIP3 H244306 6.255 3.802 0.402 0.4230 -0.6068 -1.6389 29895TIP3 OH244307 9.789 0.632 0.834 -0.2876 0.0093 -0.1174 29895TIP3 H144308 9.730 0.598 0.767 -1.3486 -0.1571 0.8664 29895TIP3 H244309 9.853 0.562 0.847 -0.1809 -0.0315 -0.8182 29896TIP3 OH244310 10.932 4.201 3.365 -0.0442 -0.7192 -0.1574 29896TIP3 H144311 10.933 4.142 3.290 -0.2413 -1.0589 0.1043 29896TIP3 H244312 10.884 4.278 3.335 -3.0914 -2.1731 0.5949 29897TIP3 OH244313 10.203 1.309 1.589 -0.5582 -0.1214 0.2024 29897TIP3 H144314 10.277 1.280 1.642 0.8412 -0.3666 -1.8054 29897TIP3 H244315 10.201 1.249 1.515 -1.5870 1.0456 -0.7621 29898TIP3 OH244316 4.566 3.069 3.469 -0.0637 0.4842 -0.2256 29898TIP3 H144317 4.476 3.102 3.462 -0.2978 -0.0633 0.1417 29898TIP3 H244318 4.564 2.986 3.420 -0.2441 -0.4777 1.3577 29899TIP3 OH244319 5.123 10.998 22.353 -0.5221 0.3101 0.3606 29899TIP3 H144320 5.155 11.051 22.280 2.3173 -1.1707 0.3807 29899TIP3 H244321 5.200 10.950 22.382 -2.6989 -3.0709 1.0043 29900TIP3 OH244322 3.641 10.863 22.394 -0.4357 0.0618 0.0303 29900TIP3 H144323 3.635 10.895 22.484 2.7905 -1.7122 1.0490 29900TIP3 H244324 3.628 10.769 22.402 -0.3856 -0.0840 -1.4180 29901TIP3 OH244325 10.045 9.764 2.021 -0.7773 -0.4423 -0.8512 29901TIP3 H144326 9.966 9.817 2.033 -0.4001 -0.1638 0.5831 29901TIP3 H244327 10.100 9.784 2.097 0.6830 -0.6457 -1.8051 29902TIP3 OH244328 0.093 4.426 20.199 0.5532 0.2973 0.0967 29902TIP3 H144329 0.052 4.481 20.266 1.2419 -0.4997 1.1965 29902TIP3 H244330 0.023 4.367 20.172 0.1940 0.8010 -0.0972 29903TIP3 OH244331 10.291 11.505 1.008 -0.4671 -0.0249 -0.5400 29903TIP3 H144332 10.261 11.594 1.030 -0.6358 -0.5184 1.3926 29903TIP3 H244333 10.386 11.509 1.018 -0.6291 -0.5617 1.7542 29904TIP3 OH244334 7.909 10.394 3.797 0.8219 0.1295 0.5688 29904TIP3 H144335 7.888 10.448 3.873 0.6203 1.5673 -0.4610 29904TIP3 H244336 7.972 10.329 3.830 2.3658 2.0231 1.5432 29905TIP3 OH244337 7.899 0.636 0.726 -0.2292 -0.2327 0.0756 29905TIP3 H144338 7.950 0.596 0.655 0.1489 -0.2583 0.3554 29905TIP3 H244339 7.911 0.730 0.715 -0.8428 -0.2074 -0.3827 29906TIP3 OH244340 1.855 3.098 1.185 -0.1156 0.1579 -0.0280 29906TIP3 H144341 1.917 3.027 1.167 -2.0232 -1.4037 -0.8265 29906TIP3 H244342 1.807 3.110 1.103 -1.0838 1.0955 0.6369 29907TIP3 OH244343 5.918 7.890 1.490 0.1731 0.0160 0.4907 29907TIP3 H144344 5.952 7.966 1.538 -0.5376 -0.5422 1.9618 29907TIP3 H244345 5.835 7.919 1.454 0.4388 0.2685 0.0745 29908TIP3 OH244346 1.811 11.148 1.502 -0.0404 -0.2410 0.3908 29908TIP3 H144347 1.804 11.179 1.411 1.1732 -0.2852 0.2684 29908TIP3 H244348 1.746 11.078 1.508 -1.6913 1.1912 0.2012 29909TIP3 OH244349 9.973 8.657 3.147 -0.3286 0.1570 0.7598 29909TIP3 H144350 9.904 8.604 3.107 0.0313 1.0000 -1.0701 29909TIP3 H244351 10.025 8.594 3.197 -0.4140 -1.0959 -0.6663 29910TIP3 OH244352 3.377 7.900 1.504 0.2005 -0.1037 -0.0964 29910TIP3 H144353 3.346 7.820 1.547 0.0797 -0.3374 -0.6123 29910TIP3 H244354 3.349 7.970 1.563 -0.2441 -0.3964 0.0498 29911TIP3 OH244355 9.270 7.448 0.815 0.1881 -0.9459 -0.5183 29911TIP3 H144356 9.299 7.460 0.906 0.9971 1.0561 -0.9905 29911TIP3 H244357 9.347 7.412 0.771 0.2955 -0.4904 -0.7079 29912TIP3 OH244358 10.164 7.228 22.198 0.7278 0.5748 0.0705 29912TIP3 H144359 10.149 7.258 22.288 2.4182 1.9821 -0.0649 29912TIP3 H244360 10.165 7.133 22.205 0.4488 0.6515 1.4746 29913TIP3 OH244361 10.741 10.842 22.376 0.2287 0.0829 0.6934 29913TIP3 H144362 10.814 10.900 22.393 -1.8533 2.1522 3.5684 29913TIP3 H244363 10.765 10.759 22.419 1.5485 0.1061 0.0418 29914TIP3 OH244364 10.018 10.503 1.731 0.8196 0.3397 0.5206 29914TIP3 H144365 10.090 10.537 1.679 0.4164 -1.1162 -1.0682 29914TIP3 H244366 9.955 10.575 1.734 0.2823 0.0572 -2.1719 29915TIP3 OH244367 11.193 9.573 21.331 -0.2368 0.0918 -0.2439 29915TIP3 H144368 11.151 9.619 21.404 -1.2958 -0.8219 -0.2382 29915TIP3 H244369 11.120 9.534 21.283 0.4437 0.7606 -1.8709 29916TIP3 OH244370 8.893 8.322 4.244 -0.6180 -0.1231 0.1368 29916TIP3 H144371 8.892 8.229 4.220 -1.7978 0.2848 -1.6354 29916TIP3 H244372 8.977 8.354 4.211 0.8512 -0.9773 2.8046 29917TIP3 OH244373 0.102 4.307 0.446 -0.0258 0.3415 0.6812 29917TIP3 H144374 0.186 4.307 0.401 -1.4974 0.6561 -2.2796 29917TIP3 H244375 0.104 4.386 0.500 0.7131 1.6685 -1.1810 29918TIP3 OH244376 7.121 9.977 20.932 0.1686 0.1806 0.2417 29918TIP3 H144377 7.192 9.915 20.943 -0.3435 -0.2959 0.9852 29918TIP3 H244378 7.164 10.060 20.909 1.2880 0.7363 3.7476 29919TIP3 OH244379 10.000 5.347 3.445 -0.1682 0.4696 0.5696 29919TIP3 H144380 10.001 5.294 3.524 2.0112 -1.6071 -0.7297 29919TIP3 H244381 10.065 5.415 3.461 -0.1229 0.3834 0.7556 29920TIP3 OH244382 7.844 8.642 19.863 0.3733 0.1967 -0.0139 29920TIP3 H144383 7.754 8.610 19.875 0.4792 -0.4983 -0.9948 29920TIP3 H244384 7.889 8.614 19.943 -0.0890 -0.1352 0.1385 29921TIP3 OH244385 10.848 3.303 19.898 -0.1443 0.5532 0.3715 29921TIP3 H144386 10.877 3.362 19.967 0.1931 -0.9418 1.5532 29921TIP3 H244387 10.755 3.321 19.888 -0.1653 0.8916 1.1106 29922TIP3 OH244388 10.125 3.390 22.396 0.0779 0.0242 0.1851 29922TIP3 H144389 10.053 3.416 22.453 -0.9089 -0.6642 -0.7142 29922TIP3 H244390 10.204 3.417 22.443 -0.7861 2.2501 0.4809 29923TIP3 OH244391 2.288 7.018 22.428 0.2564 0.1724 0.1481 29923TIP3 H144392 2.357 7.073 22.465 0.3050 0.2676 -0.0851 29923TIP3 H244393 2.318 6.998 22.340 0.6906 -1.0028 0.5505 29924TIP3 OH244394 10.982 6.507 1.618 -0.3422 -0.1847 -0.5128 29924TIP3 H144395 11.016 6.531 1.532 0.0777 1.2285 0.0219 29924TIP3 H244396 11.058 6.475 1.665 -0.2457 0.5093 -0.1776 29925TIP3 OH244397 0.812 4.663 1.557 0.4149 0.3960 -0.3935 29925TIP3 H144398 0.869 4.589 1.576 -0.7228 -0.4599 -0.2249 29925TIP3 H244399 0.772 4.686 1.641 0.2848 0.7948 -0.5581 29926TIP3 OH244400 8.754 3.632 3.246 0.3753 -0.5713 -0.3670 29926TIP3 H144401 8.662 3.657 3.241 1.0891 2.6909 0.4505 29926TIP3 H244402 8.759 3.570 3.318 -0.9390 0.7385 0.9053 29927TIP3 OH244403 7.517 7.509 0.378 0.1233 -0.2206 -0.0128 29927TIP3 H144404 7.509 7.419 0.347 -0.3134 0.2714 -1.4144 29927TIP3 H244405 7.579 7.549 0.317 -1.6765 1.1146 -1.0526 29928TIP3 OH244406 8.536 2.602 19.202 -0.9406 -0.4631 -0.7809 29928TIP3 H144407 8.527 2.553 19.284 -0.2893 -0.0383 -0.4407 29928TIP3 H244408 8.525 2.537 19.133 0.0764 -1.1274 -0.3378 29929TIP3 OH244409 11.014 7.502 21.468 -0.5132 -0.4475 0.2160 29929TIP3 H144410 10.966 7.488 21.386 1.6223 0.7417 -1.3442 29929TIP3 H244411 10.979 7.585 21.502 -1.2102 -0.8008 0.3765 29930TIP3 OH244412 11.196 6.950 20.290 -0.6629 0.1244 -0.3466 29930TIP3 H144413 11.163 6.940 20.201 -1.3135 -0.7028 -0.0301 29930TIP3 H244414 11.290 6.933 20.282 -0.6006 0.7127 -0.9712 29931TIP3 OH244415 10.392 4.810 21.654 -0.2652 -0.5525 -0.0379 29931TIP3 H144416 10.378 4.781 21.564 0.9390 -2.6218 0.3926 29931TIP3 H244417 10.376 4.905 21.651 -0.4712 -0.6006 -2.3537 29932TIP3 OH244418 0.393 3.093 1.776 -0.1351 0.3902 0.2748 29932TIP3 H144419 0.448 3.040 1.718 -2.0412 -0.5555 -0.7867 29932TIP3 H244420 0.402 3.182 1.743 -0.7793 -0.0565 -1.1975 29933TIP3 OH244421 9.433 4.299 0.005 0.1010 0.7012 -0.2604 29933TIP3 H144422 9.496 4.325 0.072 1.5287 -1.7025 -0.5507 29933TIP3 H244423 9.484 4.295 -0.075 -0.6927 -0.1842 -0.7326 29934TIP3 OH244424 10.936 7.675 20.230 0.1673 0.6319 -0.1878 29934TIP3 H144425 10.896 7.588 20.230 0.5611 0.4345 0.9025 29934TIP3 H244426 11.002 7.672 20.300 0.5795 1.6305 -0.5043 29935TIP3 OH244427 10.425 9.765 3.643 -0.7894 -1.0430 -0.1171 29935TIP3 H144428 10.330 9.751 3.647 -1.1445 0.2550 -2.3418 29935TIP3 H244429 10.453 9.717 3.565 -0.0610 0.5163 -0.8589 29936TIP3 OH244430 0.465 10.217 3.843 0.1549 -0.2728 -0.1438 29936TIP3 H144431 0.372 10.237 3.831 -0.3969 -0.3693 3.0910 29936TIP3 H244432 0.498 10.289 3.897 1.7377 -0.7903 -0.3642 29937TIP3 OH244433 0.734 10.582 19.370 -0.1006 -0.1255 -0.2835 29937TIP3 H144434 0.669 10.653 19.364 0.3157 0.2118 -0.8181 29937TIP3 H244435 0.786 10.590 19.290 0.9645 -0.0449 0.3963 29938TIP3 OH244436 7.482 5.050 2.958 0.7477 0.5923 -0.2942 29938TIP3 H144437 7.527 5.110 3.018 -0.1883 -0.0209 1.0804 29938TIP3 H244438 7.551 4.992 2.925 1.1496 0.3473 0.9357 29939TIP3 OH244439 9.744 2.207 0.791 0.7676 0.0093 0.0049 29939TIP3 H144440 9.747 2.299 0.763 -0.3954 -0.1849 -0.7956 29939TIP3 H244441 9.746 2.157 0.710 1.2412 -0.6893 0.4315 29940TIP3 OH244442 11.321 5.365 1.790 0.1562 -0.8811 0.2573 29940TIP3 H144443 11.412 5.376 1.815 0.2981 -1.4318 -0.0061 29940TIP3 H244444 11.324 5.314 1.709 -0.3874 -1.0623 0.3445 29941TIP3 OH244445 8.278 9.135 3.507 0.4435 0.0990 -0.0832 29941TIP3 H144446 8.257 9.086 3.428 -0.4141 0.7598 -0.2723 29941TIP3 H244447 8.265 9.227 3.483 -1.3503 0.2431 1.2479 29942TIP3 OH244448 1.723 5.379 19.946 -0.2161 0.0093 -0.4979 29942TIP3 H144449 1.679 5.395 20.029 -1.6371 -0.1182 -1.1956 29942TIP3 H244450 1.664 5.321 19.898 1.1927 -1.0026 -1.0876 29943TIP3 OH244451 2.052 1.723 3.025 -0.3972 0.0305 -0.5733 29943TIP3 H144452 2.068 1.646 3.080 0.1767 0.9058 0.5296 29943TIP3 H244453 1.964 1.751 3.049 -0.0909 0.4973 0.0109 29944TIP3 OH244454 4.180 7.045 2.015 -0.0914 -0.3892 0.4740 29944TIP3 H144455 4.184 7.141 2.018 1.6291 -0.4540 3.3241 29944TIP3 H244456 4.244 7.021 1.948 0.7334 0.4328 0.9468 29945TIP3 OH244457 5.929 7.223 2.476 -0.3620 -0.5478 0.1209 29945TIP3 H144458 5.874 7.211 2.399 -0.0830 0.1245 -0.1871 29945TIP3 H244459 5.938 7.318 2.485 -0.3737 -0.6225 0.9710 29946TIP3 OH244460 6.420 1.926 3.349 -0.4540 0.4712 0.1088 29946TIP3 H144461 6.411 1.849 3.293 0.5565 -0.0626 0.6557 29946TIP3 H244462 6.500 1.910 3.399 -1.0695 1.1482 1.3557 29947TIP3 OH244463 4.785 3.581 3.248 0.2245 -0.1938 0.2217 29947TIP3 H144464 4.722 3.511 3.263 -0.6902 0.7121 0.8264 29947TIP3 H244465 4.752 3.627 3.171 1.3936 -1.0316 -0.7977 29948TIP3 OH244466 4.671 1.590 22.088 0.0704 -0.0896 0.2932 29948TIP3 H144467 4.653 1.588 22.182 1.0687 -1.5154 0.4818 29948TIP3 H244468 4.638 1.675 22.060 -2.1840 -0.4792 1.5091 29949TIP3 OH244469 8.437 7.218 2.927 -0.1072 0.1990 0.1193 29949TIP3 H144470 8.525 7.195 2.897 0.1716 0.0966 0.9938 29949TIP3 H244471 8.401 7.135 2.960 -0.5119 0.2522 -0.1846 29950TIP3 OH244472 9.170 10.876 20.717 0.1714 0.2645 0.2156 29950TIP3 H144473 9.077 10.877 20.739 0.3832 1.2933 1.1699 29950TIP3 H244474 9.194 10.969 20.710 0.7970 0.0019 -1.5267 29951TIP3 OH244475 9.298 10.765 22.140 0.8627 0.3400 -0.0908 29951TIP3 H144476 9.247 10.809 22.208 -0.4386 -0.2389 -0.6509 29951TIP3 H244477 9.366 10.718 22.188 -1.2026 -1.6848 1.0678 29952TIP3 OH244478 0.059 7.646 2.918 -0.0092 -0.5585 0.5845 29952TIP3 H144479 0.084 7.669 2.828 -1.6180 1.7776 0.6428 29952TIP3 H244480 0.048 7.551 2.916 0.0903 -0.5846 -1.6692 29953TIP3 OH244481 1.315 8.855 2.004 0.3869 -0.4292 0.6186 29953TIP3 H144482 1.408 8.852 1.981 0.2613 -2.6722 0.1910 29953TIP3 H244483 1.277 8.915 1.941 1.2793 -0.7681 -0.2745 29954TIP3 OH244484 9.787 3.857 20.769 -0.7628 -0.2166 -0.0169 29954TIP3 H144485 9.842 3.796 20.720 0.9530 1.5144 -0.3419 29954TIP3 H244486 9.731 3.898 20.702 0.5676 1.0903 -0.3757 29955TIP3 OH244487 8.685 0.574 19.114 -0.1013 -0.0324 -0.0919 29955TIP3 H144488 8.632 0.502 19.149 1.4845 -1.0151 0.4215 29955TIP3 H244489 8.684 0.560 19.019 -0.0369 -0.5802 -0.0174 29956TIP3 OH244490 11.502 0.234 2.717 0.4477 -0.1250 -0.2080 29956TIP3 H144491 11.449 0.284 2.655 0.4618 -1.3400 -1.2543 29956TIP3 H244492 11.523 0.153 2.671 0.7467 -0.9377 1.2707 29957TIP3 OH244493 3.416 5.706 20.803 -0.6187 0.3767 0.1639 29957TIP3 H144494 3.381 5.784 20.761 -1.0776 0.4938 0.7608 29957TIP3 H244495 3.372 5.701 20.887 0.0514 -0.0420 0.5036 29958TIP3 OH244496 0.031 9.435 1.825 -0.0966 -0.0247 0.0518 29958TIP3 H144497 -0.009 9.479 1.900 -0.0781 -1.6265 1.0593 29958TIP3 H244498 -0.009 9.348 1.824 1.4188 -0.7568 -0.5357 29959TIP3 OH244499 8.572 3.014 0.144 0.0618 0.2887 -0.2433 29959TIP3 H144500 8.557 2.920 0.154 -0.1644 0.5486 2.6232 29959TIP3 H244501 8.637 3.020 0.074 -0.8724 -1.8853 -1.4049 29960TIP3 OH244502 1.615 8.569 0.587 -0.2059 -0.0098 0.4015 29960TIP3 H144503 1.662 8.652 0.587 2.5051 -1.4173 0.2017 29960TIP3 H244504 1.555 8.574 0.661 0.7403 1.6887 1.0895 29961TIP3 OH244505 9.332 2.873 19.807 -0.3530 -0.4018 0.6902 29961TIP3 H144506 9.303 2.957 19.772 0.9578 -0.5808 -0.9293 29961TIP3 H244507 9.424 2.888 19.832 -0.2567 -1.2237 0.8682 29962TIP3 OH244508 4.040 7.008 -0.028 0.5358 0.6742 0.2375 29962TIP3 H144509 3.986 7.074 0.016 -3.3686 -1.9596 -0.0889 29962TIP3 H244510 4.097 6.975 0.041 0.5386 2.3488 1.1060 29963TIP3 OH244511 11.451 7.768 22.032 -0.1471 0.2833 0.3742 29963TIP3 H144512 11.407 7.733 21.954 1.6495 -0.9706 -0.1613 29963TIP3 H244513 11.458 7.693 22.091 1.7034 0.2683 0.1980 29964TIP3 OH244514 0.112 4.930 21.416 0.1076 0.1252 0.2006 29964TIP3 H144515 0.164 4.850 21.425 -1.3009 -0.8576 -0.0238 29964TIP3 H244516 0.102 4.942 21.321 -3.0376 -1.7957 0.1470 29965TIP3 OH244517 0.371 7.829 20.080 0.3261 -0.4236 0.3538 29965TIP3 H144518 0.325 7.842 20.163 -1.3995 -1.6617 -0.3577 29965TIP3 H244519 0.391 7.918 20.050 -1.8027 0.2191 0.6295 29966TIP3 OH244520 9.747 11.223 1.878 -0.1724 0.7410 -0.0052 29966TIP3 H144521 9.804 11.189 1.947 0.0899 0.5191 -0.3298 29966TIP3 H244522 9.660 11.190 1.900 -0.1871 1.1259 0.5215 29967TIP3 OH244523 10.635 7.664 20.187 0.2204 0.3091 -0.2700 29967TIP3 H144524 10.600 7.734 20.131 -1.7799 -0.2967 0.1675 29967TIP3 H244525 10.657 7.594 20.126 0.1247 0.4718 -0.4926 29968TIP3 OH244526 4.966 7.879 22.009 0.5715 -0.0901 0.1887 29968TIP3 H144527 5.026 7.805 22.006 0.5485 -0.1097 0.2142 29968TIP3 H244528 4.934 7.881 22.099 -0.0800 -0.5670 -0.0268 29969TIP3 OH244529 10.563 2.930 2.804 0.2800 0.0926 -0.0505 29969TIP3 H144530 10.513 2.848 2.801 -0.0581 0.3331 -1.7313 29969TIP3 H244531 10.655 2.901 2.805 0.1729 -0.3130 -1.0770 29970TIP3 OH244532 9.194 8.697 2.073 -0.1168 -0.3356 0.4155 29970TIP3 H144533 9.116 8.734 2.114 -0.3944 -0.6322 0.1595 29970TIP3 H244534 9.265 8.718 2.134 -0.2277 0.8130 0.1724 29971TIP3 OH244535 7.035 2.894 -0.019 -0.1641 -0.6216 0.0319 29971TIP3 H144536 7.084 2.968 0.018 -0.1902 0.3796 -1.7940 29971TIP3 H244537 7.012 2.840 0.056 1.1948 0.4327 1.2560 29972TIP3 OH244538 7.108 4.985 4.381 0.1065 -0.0571 -0.0208 29972TIP3 H144539 7.108 5.081 4.386 2.1058 0.0320 -0.8401 29972TIP3 H244540 7.113 4.956 4.472 -2.2246 0.5339 0.3556 29973TIP3 OH244541 9.127 3.698 21.385 -0.5370 0.0774 -0.0008 29973TIP3 H144542 9.117 3.714 21.479 -0.4665 0.8746 -0.1212 29973TIP3 H244543 9.075 3.620 21.368 -1.3746 0.5099 0.5198 29974TIP3 OH244544 9.794 3.466 2.289 0.1514 0.5993 -0.2388 29974TIP3 H144545 9.797 3.423 2.203 0.5164 -0.1856 0.1606 29974TIP3 H244546 9.831 3.402 2.349 -3.1480 -0.2266 1.0908 29975TIP3 OH244547 1.391 7.041 18.280 0.1139 -0.5994 0.0197 29975TIP3 H144548 1.398 6.969 18.343 3.7728 0.1505 0.6752 29975TIP3 H244549 1.447 7.014 18.207 0.0182 0.7735 -0.5957 29976TIP3 OH244550 6.208 10.367 20.189 -0.0239 0.2137 0.3343 29976TIP3 H144551 6.245 10.279 20.185 -0.2710 -0.0018 2.1680 29976TIP3 H244552 6.136 10.361 20.251 -0.5780 1.5408 -0.1343 29977TIP3 OH244553 8.444 0.972 19.032 -0.3650 -0.2995 0.1818 29977TIP3 H144554 8.469 0.880 19.046 1.1944 -0.1174 -1.1205 29977TIP3 H244555 8.387 0.969 18.956 0.9339 -0.0657 -0.8343 29978TIP3 OH244556 1.314 1.721 20.843 -0.2465 -0.0367 0.0875 29978TIP3 H144557 1.395 1.718 20.893 0.1701 -1.9828 -0.6230 29978TIP3 H244558 1.250 1.677 20.899 -0.5139 0.4058 0.1309 29979TIP3 OH244559 9.262 9.056 19.642 0.6027 -0.2144 0.0971 29979TIP3 H144560 9.332 9.058 19.707 0.7077 -1.0431 0.0176 29979TIP3 H244561 9.303 9.023 19.562 0.5544 1.1173 -0.5041 29980TIP3 OH244562 0.738 3.813 19.510 0.5130 0.0755 0.2903 29980TIP3 H144563 0.750 3.806 19.415 0.1272 -1.8290 0.3493 29980TIP3 H244564 0.743 3.723 19.542 2.4425 0.8143 2.3466 29981TIP3 OH244565 9.735 10.032 21.175 0.1100 -0.6115 0.1516 29981TIP3 H144566 9.709 10.063 21.088 1.3469 0.9430 0.3003 29981TIP3 H244567 9.791 9.956 21.159 0.9815 0.1517 -0.4518 29982TIP3 OH244568 8.271 6.092 21.882 0.4381 0.5396 0.2132 29982TIP3 H144569 8.198 6.124 21.829 -0.5174 -1.2950 0.3158 29982TIP3 H244570 8.308 6.020 21.830 0.5450 -0.2026 1.2975 29983TIP3 OH244571 9.973 9.258 22.326 0.0282 -0.2229 -0.2847 29983TIP3 H144572 9.970 9.203 22.248 -0.9562 -0.1128 -0.3394 29983TIP3 H244573 10.018 9.205 22.391 -0.0978 -0.7403 -0.6157 29984TIP3 OH244574 0.678 5.676 1.217 0.3555 0.3071 0.0600 29984TIP3 H144575 0.746 5.720 1.268 0.9481 -0.4070 -0.0946 29984TIP3 H244576 0.597 5.721 1.241 0.8188 0.8854 0.5773 29985TIP3 OH244577 0.901 5.024 19.841 -0.2957 -0.3227 -0.1646 29985TIP3 H144578 0.926 5.037 19.750 -0.5938 -0.6024 -0.2868 29985TIP3 H244579 0.984 5.017 19.888 -0.1028 1.7317 -0.1226 29986TIP3 OH244580 11.124 10.270 20.043 0.1781 -0.8863 -0.7358 29986TIP3 H144581 11.215 10.294 20.058 0.2046 -1.2155 -0.3604 29986TIP3 H244582 11.078 10.295 20.123 0.0561 -1.3072 -0.6703 29987TIP3 OH244583 8.355 7.806 1.310 -0.6370 -0.3862 0.5787 29987TIP3 H144584 8.346 7.901 1.311 -1.2219 -0.4377 0.4055 29987TIP3 H244585 8.314 7.779 1.228 -1.8899 -0.9205 1.3670 29988TIP3 OH244586 5.112 8.005 20.097 0.0120 0.1413 0.4805 29988TIP3 H144587 5.169 7.938 20.135 0.3713 0.0636 -0.1771 29988TIP3 H244588 5.110 8.075 20.161 2.6925 1.1622 -0.4489 29989TIP3 OH244589 9.117 2.592 1.501 -0.0556 -0.1327 0.3115 29989TIP3 H144590 9.123 2.642 1.419 0.0820 0.2865 0.5681 29989TIP3 H244591 9.209 2.579 1.526 -0.0217 -2.0251 -0.6307 29990TIP3 OH244592 1.587 9.476 4.001 0.5759 -0.6469 0.1117 29990TIP3 H144593 1.573 9.383 3.987 -0.0002 -0.3604 -1.4920 29990TIP3 H244594 1.561 9.517 3.918 -0.5058 1.0713 1.2302 29991TIP3 OH244595 4.132 6.747 1.929 0.3578 0.4922 -0.1789 29991TIP3 H144596 4.084 6.784 2.003 0.7598 0.1788 0.2494 29991TIP3 H244597 4.064 6.720 1.867 -0.0957 -0.9565 0.8921 29992TIP3 OH244598 1.294 4.038 20.497 0.2177 -0.5631 0.5193 29992TIP3 H144599 1.232 4.087 20.443 1.6746 0.2994 -0.4090 29992TIP3 H244600 1.274 4.066 20.586 -1.3552 -1.0351 0.3577 29993TIP3 OH244601 10.620 8.573 19.600 0.4814 0.7375 -0.6310 29993TIP3 H144602 10.525 8.569 19.595 0.3362 -0.7986 1.7130 29993TIP3 H244603 10.649 8.483 19.586 1.2678 0.4816 1.9953 29994TIP3 OH244604 11.291 7.971 20.796 -0.1986 -0.2841 0.4783 29994TIP3 H144605 11.353 7.950 20.727 0.0193 1.4516 0.1088 29994TIP3 H244606 11.252 7.887 20.819 -0.8260 -0.8335 -2.2472 29995TIP3 OH244607 10.666 11.268 22.329 -0.1182 -0.1045 -0.0469 29995TIP3 H144608 10.737 11.206 22.314 -1.3417 -1.5521 -0.1388 29995TIP3 H244609 10.623 11.277 22.244 0.5811 1.6347 -0.2648 29996TIP3 OH244610 3.720 10.647 2.696 -0.1880 0.8127 0.1437 29996TIP3 H144611 3.736 10.741 2.699 1.4150 0.6981 -2.0593 29996TIP3 H244612 3.808 10.608 2.694 -0.7529 -0.5388 -1.5561 29997TIP3 OH244613 9.845 4.634 19.283 0.6268 0.1083 0.1821 29997TIP3 H144614 9.827 4.562 19.222 0.8469 0.0840 0.1455 29997TIP3 H244615 9.909 4.598 19.344 1.2707 0.4909 -0.2521 29998TIP3 OH244616 9.547 4.115 0.470 0.0472 -0.3819 -0.1256 29998TIP3 H144617 9.604 4.093 0.543 1.3417 -1.2864 -1.3443 29998TIP3 H244618 9.576 4.202 0.442 0.3497 -0.5302 -0.2821 29999TIP3 OH244619 10.729 4.588 21.920 -0.3922 -0.0451 -0.3341 29999TIP3 H144620 10.660 4.522 21.919 -1.0517 0.6284 -0.2574 29999TIP3 H244621 10.808 4.540 21.898 -0.8765 -0.8420 -0.3813 30000TIP3 OH244622 11.093 8.847 19.585 0.5539 0.3153 0.3196 30000TIP3 H144623 11.132 8.882 19.505 2.1415 1.0731 1.3733 30000TIP3 H244624 11.154 8.780 19.614 -1.0852 -1.4868 -0.1956 30001TIP3 OH244625 9.099 10.488 21.413 0.4085 0.1115 -0.7946 30001TIP3 H144626 9.140 10.526 21.491 -0.3144 -0.2768 -0.2206 30001TIP3 H244627 9.121 10.549 21.342 -0.7368 1.6097 0.1018 30002TIP3 OH244628 7.269 7.128 3.491 0.1772 0.5264 -0.3301 30002TIP3 H144629 7.267 7.033 3.480 -1.7132 0.3583 0.9398 30002TIP3 H244630 7.265 7.141 3.586 -1.7341 1.8399 -0.5253 30003TIP3 OH244631 2.430 10.410 18.601 -0.1761 -0.3182 0.0769 30003TIP3 H144632 2.489 10.335 18.595 -0.5450 -0.7552 1.5363 30003TIP3 H244633 2.401 10.425 18.511 1.8825 -0.3004 -0.6362 30004TIP3 OH244634 7.566 11.061 0.983 0.1392 -0.2933 -0.0380 30004TIP3 H144635 7.557 10.966 0.983 -0.4299 -0.2425 0.2452 30004TIP3 H244636 7.538 11.088 1.070 2.2419 -0.0296 0.6159 30005TIP3 OH244637 7.450 1.043 18.699 0.3202 0.7365 -0.6702 30005TIP3 H144638 7.425 1.114 18.640 1.2542 1.5115 -0.1571 30005TIP3 H244639 7.543 1.056 18.716 0.1379 0.4152 0.7885 30006TIP3 OH244640 0.742 10.549 20.269 -0.2124 0.2942 -0.0383 30006TIP3 H144641 0.664 10.542 20.325 -0.3008 0.0235 -0.1955 30006TIP3 H244642 0.813 10.516 20.323 -0.1254 0.9577 0.2680 30007TIP3 OH244643 1.136 7.675 18.525 -0.5445 0.0296 -0.3136 30007TIP3 H144644 1.228 7.699 18.509 -0.4385 -0.1771 -0.0117 30007TIP3 H244645 1.089 7.759 18.521 0.0276 0.5689 2.2459 30008TIP3 OH244646 7.284 3.461 1.557 -0.0861 0.1216 0.6756 30008TIP3 H144647 7.301 3.368 1.570 -0.2927 -0.2065 -1.1109 30008TIP3 H244648 7.364 3.495 1.517 -0.5042 0.4057 0.0580 30009TIP3 OH244649 4.069 1.340 20.418 -0.7545 0.2216 0.4774 30009TIP3 H144650 4.095 1.329 20.510 -1.8125 -0.3638 0.7312 30009TIP3 H244651 3.982 1.380 20.423 -1.1056 -0.4190 -0.2423 30010TIP3 OH244652 8.892 4.765 3.413 -0.5935 0.3746 -0.8375 30010TIP3 H144653 8.834 4.690 3.416 -1.5241 1.1073 0.9623 30010TIP3 H244654 8.890 4.801 3.502 2.8671 0.2541 -0.5835 30011TIP3 OH244655 7.929 4.472 21.797 -0.0206 -0.0033 0.1025 30011TIP3 H144656 7.981 4.453 21.719 0.5010 -1.2187 0.7241 30011TIP3 H244657 7.962 4.557 21.828 0.4716 0.0008 -0.4244 30012TIP3 OH244658 11.372 5.716 0.179 -0.4447 0.2187 -0.5300 30012TIP3 H144659 11.407 5.698 0.092 -1.2324 -1.5842 -0.5198 30012TIP3 H244660 11.406 5.645 0.234 0.1608 1.4072 0.6974 30013TIP3 OH244661 0.369 2.867 21.576 0.3069 0.4523 -0.3263 30013TIP3 H144662 0.289 2.818 21.561 -0.0014 0.0102 2.3457 30013TIP3 H244663 0.353 2.953 21.536 -1.2634 0.1550 -0.3800 30014TIP3 OH244664 11.086 9.149 2.606 -0.3573 -0.1908 0.2087 30014TIP3 H144665 11.080 9.075 2.666 -0.8788 -1.2530 -1.1049 30014TIP3 H244666 11.149 9.208 2.648 -1.1851 -0.5705 2.1039 30015TIP3 OH244667 9.096 4.460 20.150 -0.2665 -0.0984 -0.1475 30015TIP3 H144668 9.003 4.473 20.129 -0.7671 -2.1039 0.5863 30015TIP3 H244669 9.098 4.445 20.244 1.1316 2.1353 0.2482 30016TIP3 OH244670 8.480 6.500 2.994 0.2767 -0.3095 0.6455 30016TIP3 H144671 8.388 6.515 3.015 -0.0541 -1.5113 0.1305 30016TIP3 H244672 8.496 6.409 3.019 1.0880 -0.3754 -0.0643 30017TIP3 OH244673 0.460 0.736 3.002 0.4078 0.6133 0.3021 30017TIP3 H144674 0.386 0.677 3.017 0.3155 0.5191 -0.4694 30017TIP3 H244675 0.452 0.803 3.070 1.0066 -0.7178 1.7607 30018TIP3 OH244676 2.693 6.131 19.429 -0.4101 0.6427 -0.3401 30018TIP3 H144677 2.780 6.171 19.433 0.5314 -1.1076 -1.6590 30018TIP3 H244678 2.668 6.138 19.337 -1.6911 1.1294 0.0291 30019TIP3 OH244679 6.216 2.423 22.161 -0.6384 0.7703 0.4152 30019TIP3 H144680 6.128 2.445 22.192 -1.2663 -1.1759 0.1346 30019TIP3 H244681 6.221 2.463 22.074 -0.5248 2.4518 1.1552 30020TIP3 OH244682 6.055 8.036 18.725 0.2760 -0.0123 -0.3115 30020TIP3 H144683 6.028 8.053 18.815 0.3244 -2.7692 0.3262 30020TIP3 H244684 6.147 8.062 18.722 0.7175 -1.2744 0.9422 30021TIP3 OH244685 2.421 7.616 21.250 -0.0072 0.2423 0.2034 30021TIP3 H144686 2.358 7.629 21.322 -0.0066 -0.8671 0.4247 30021TIP3 H244687 2.413 7.523 21.229 0.2439 0.4867 -1.0118 30022TIP3 OH244688 10.566 3.639 0.962 0.3075 -0.8126 0.1095 30022TIP3 H144689 10.645 3.693 0.973 -1.9134 2.7746 0.1943 30022TIP3 H244690 10.545 3.608 1.050 0.3933 0.1851 0.4928 30023TIP3 OH244691 10.290 0.709 2.995 -0.1290 -0.4896 0.2616 30023TIP3 H144692 10.284 0.694 2.900 -3.2632 -0.2610 0.2991 30023TIP3 H244693 10.283 0.622 3.033 -0.7897 -0.4362 0.2771 30024TIP3 OH244694 1.927 8.765 1.038 0.0097 0.3658 -0.0788 30024TIP3 H144695 1.955 8.828 0.971 0.2332 -0.1952 -0.5242 30024TIP3 H244696 1.878 8.818 1.101 -0.4617 0.8562 -0.8362 30025TIP3 OH244697 3.832 5.010 0.600 -0.0830 0.0199 -0.0081 30025TIP3 H144698 3.825 4.927 0.647 0.0517 0.3839 0.6749 30025TIP3 H244699 3.771 5.002 0.527 -0.4096 -0.4993 0.3164 30026TIP3 OH244700 5.540 1.516 1.362 0.1679 -0.0405 0.0260 30026TIP3 H144701 5.501 1.522 1.450 -3.6989 -0.7831 -1.4213 30026TIP3 H244702 5.565 1.606 1.342 -1.6760 0.7304 0.8435 30027TIP3 OH244703 3.465 10.079 3.916 0.5484 -0.4838 0.3921 30027TIP3 H144704 3.379 10.111 3.941 0.6300 0.1518 -0.1017 30027TIP3 H244705 3.486 10.011 3.980 1.0998 1.6024 2.5718 30028TIP3 OH244706 6.851 7.182 3.124 0.0699 -0.2257 -0.1986 30028TIP3 H144707 6.793 7.168 3.199 -0.5031 2.3217 -0.0959 30028TIP3 H244708 6.827 7.267 3.090 2.5123 0.1161 -1.3199 30029TIP3 OH244709 6.051 9.116 1.084 0.3190 0.6028 -0.2019 30029TIP3 H144710 6.044 9.172 1.007 0.8227 -0.9930 -1.4595 30029TIP3 H244711 6.137 9.074 1.076 0.9961 1.4021 1.9717 30030TIP3 OH244712 8.357 4.499 3.967 -0.6814 0.5232 -0.7826 30030TIP3 H144713 8.350 4.559 3.893 -0.7884 -1.0647 -2.1217 30030TIP3 H244714 8.451 4.481 3.975 -0.7214 0.2624 -0.8967 30031TIP3 OH244715 6.277 3.776 3.457 -1.3863 0.1648 -0.2551 30031TIP3 H144716 6.330 3.743 3.530 -0.4702 1.6731 -0.1727 30031TIP3 H244717 6.197 3.808 3.497 -1.0123 0.7122 0.0673 30032TIP3 OH244718 8.727 3.040 2.439 0.3458 0.2268 -0.0460 30032TIP3 H144719 8.733 3.076 2.528 1.2155 0.1127 -0.0558 30032TIP3 H244720 8.699 3.115 2.386 -1.5088 -0.0017 0.5030 30033TIP3 OH244721 10.409 7.868 3.429 -0.0944 -0.2039 -0.1435 30033TIP3 H144722 10.492 7.906 3.401 -1.1724 0.6383 -2.4722 30033TIP3 H244723 10.434 7.792 3.482 2.2005 -0.8793 -2.0075 30034TIP3 OH244724 1.799 1.530 1.935 -0.1009 0.3208 0.1877 30034TIP3 H144725 1.859 1.604 1.932 -0.1711 0.3609 -0.2625 30034TIP3 H244726 1.800 1.494 1.846 -0.5175 0.1452 0.2499 30035TIP3 OH244727 10.115 2.877 20.096 -0.0426 0.2703 -0.2316 30035TIP3 H144728 10.136 2.873 20.189 -0.5898 2.0110 -0.0140 30035TIP3 H244729 10.141 2.791 20.062 -0.0163 -0.4567 1.5485 30036TIP3 OH244730 3.365 7.359 3.198 0.0681 -0.1441 -0.1659 30036TIP3 H144731 3.275 7.327 3.200 -0.2425 0.6707 -0.6471 30036TIP3 H244732 3.382 7.378 3.106 1.0799 -1.2141 -0.2238 30037TIP3 OH244733 4.061 2.368 3.323 0.2366 -1.1866 -0.2001 30037TIP3 H144734 4.066 2.299 3.390 1.1800 -0.9689 -0.0325 30037TIP3 H244735 3.989 2.424 3.352 0.0918 -1.5594 0.1831 30038TIP3 OH244736 4.828 3.396 -0.018 1.2234 -0.3213 -0.0380 30038TIP3 H144737 4.923 3.400 -0.019 1.2770 -1.3180 0.1358 30038TIP3 H244738 4.801 3.469 0.037 1.9439 -0.8320 1.0272 30039TIP3 OH244739 6.555 11.531 0.919 -0.0786 0.0687 -0.8030 30039TIP3 H144740 6.497 11.491 0.855 0.2833 0.0842 -1.1469 30039TIP3 H244741 6.574 11.461 0.981 1.8783 -0.8316 -2.3130 30040TIP3 OH244742 4.556 4.318 0.589 0.0446 0.3298 0.1135 30040TIP3 H144743 4.581 4.353 0.504 0.8862 -0.9561 -0.1841 30040TIP3 H244744 4.577 4.225 0.585 -2.4981 -0.3625 0.7433 30041TIP3 OH244745 10.053 9.877 18.555 -0.2484 0.3145 0.1908 30041TIP3 H144746 10.052 9.868 18.460 -0.8038 1.4689 0.0675 30041TIP3 H244747 10.145 9.891 18.577 0.0258 -1.0350 -0.0488 30042TIP3 OH244748 8.230 1.619 2.434 0.0350 0.5672 0.0620 30042TIP3 H144749 8.158 1.564 2.465 0.0303 0.4027 -0.2380 30042TIP3 H244750 8.206 1.642 2.344 1.0051 -0.5992 -0.5169 30043TIP3 OH244751 4.303 1.726 20.645 0.3876 -0.0002 -0.2403 30043TIP3 H144752 4.285 1.756 20.734 0.5688 0.7462 -0.4486 30043TIP3 H244753 4.330 1.634 20.656 -0.2809 -0.1324 0.3982 30044TIP3 OH244754 2.798 11.329 0.873 0.1777 0.1058 0.0038 30044TIP3 H144755 2.757 11.410 0.903 -1.0551 0.2146 -1.8209 30044TIP3 H244756 2.846 11.354 0.794 -0.7623 -1.0384 -0.9635 30045TIP3 OH244757 6.270 1.889 20.217 0.3551 -0.5528 0.2667 30045TIP3 H144758 6.286 1.884 20.123 -0.1480 0.9776 0.0749 30045TIP3 H244759 6.176 1.874 20.226 0.2307 0.2633 0.4160 30046TIP3 OH244760 5.344 2.188 1.994 0.3484 0.3300 -0.1941 30046TIP3 H144761 5.426 2.237 2.006 -0.1755 1.6085 -1.5503 30046TIP3 H244762 5.318 2.207 1.904 -0.9890 -0.7915 -0.0763 30047TIP3 OH244763 3.980 6.413 22.290 -0.8382 0.2577 0.2811 30047TIP3 H144764 4.045 6.371 22.234 -0.1894 -0.0319 1.2238 30047TIP3 H244765 3.910 6.438 22.230 -0.6441 -0.9826 -0.5038 30048TIP3 OH244766 7.805 3.632 20.784 -0.5065 -0.1074 -0.2610 30048TIP3 H144767 7.832 3.663 20.697 2.5698 0.0774 0.6282 30048TIP3 H244768 7.770 3.709 20.827 -1.4529 -0.0524 -1.0982 30049TIP3 OH244769 3.814 7.049 20.818 0.0851 0.2391 0.3686 30049TIP3 H144770 3.735 7.018 20.863 -0.5864 -1.4261 -1.7982 30049TIP3 H244771 3.843 7.124 20.870 -0.8049 -1.2981 3.3023 30050TIP3 OH244772 11.361 8.430 19.450 -0.0638 0.5286 0.6353 30050TIP3 H144773 11.354 8.336 19.434 -0.2603 0.5805 0.4208 30050TIP3 H244774 11.391 8.436 19.541 -0.3360 0.2657 0.7436 30051TIP3 OH244775 3.089 7.215 4.500 -0.0278 0.5063 0.6102 30051TIP3 H144776 3.142 7.157 4.446 -0.5956 -0.3190 0.9133 30051TIP3 H244777 3.085 7.297 4.450 2.5189 1.0373 1.1505 30052TIP3 OH244778 4.682 3.585 1.261 -0.0182 -0.8404 0.4771 30052TIP3 H144779 4.632 3.664 1.280 0.4038 -0.3968 -0.2032 30052TIP3 H244780 4.621 3.513 1.279 -0.2832 -0.3833 1.4696 30053TIP3 OH244781 7.328 10.393 21.020 0.3383 0.5384 -0.1381 30053TIP3 H144782 7.261 10.354 21.075 -0.0234 -0.4584 -1.2465 30053TIP3 H244783 7.385 10.321 20.995 2.0689 1.4206 1.0542 30054TIP3 OH244784 0.378 8.206 0.584 -0.2546 0.3484 0.3018 30054TIP3 H144785 0.344 8.274 0.526 0.0228 -1.3613 -2.0490 30054TIP3 H244786 0.301 8.172 0.630 -0.7721 0.6047 -0.3615 30055TIP3 OH244787 1.996 6.167 21.945 -0.3644 0.2194 -0.1164 30055TIP3 H144788 1.925 6.158 21.881 -0.8382 -0.8071 0.5343 30055TIP3 H244789 2.018 6.261 21.943 -0.2379 0.1775 -1.8899 30056TIP3 OH244790 2.596 6.377 1.352 -0.1566 0.1374 0.2114 30056TIP3 H144791 2.620 6.430 1.276 -2.6354 2.2459 0.7106 30056TIP3 H244792 2.679 6.345 1.387 1.2184 0.9893 -2.0545 30057TIP3 OH244793 9.285 2.469 4.088 0.1495 0.2323 -0.6966 30057TIP3 H144794 9.281 2.490 3.995 -0.0962 1.3552 -0.4473 30057TIP3 H244795 9.354 2.526 4.123 1.6101 -1.5289 -0.5108 30058TIP3 OH244796 8.956 5.428 21.639 -0.2233 0.0106 0.3623 30058TIP3 H144797 8.921 5.495 21.579 -1.0659 -1.7045 -1.1703 30058TIP3 H244798 8.904 5.437 21.718 -1.2459 0.2915 -0.3236 30059TIP3 OH244799 3.459 8.736 1.242 -0.4637 1.0477 -0.2916 30059TIP3 H144800 3.456 8.691 1.326 -1.9472 0.3827 -0.6778 30059TIP3 H244801 3.521 8.808 1.256 1.4739 -0.6606 0.5440 30060TIP3 OH244802 5.066 4.562 3.448 0.0731 -0.9647 0.3565 30060TIP3 H144803 5.007 4.565 3.523 0.1257 -1.1286 0.4045 30060TIP3 H244804 5.021 4.612 3.379 -0.3432 -1.5037 0.2343 30061TIP3 OH244805 1.333 0.092 2.752 0.3634 -0.4243 0.1084 30061TIP3 H144806 1.255 0.147 2.761 -0.2677 -1.1438 -0.7775 30061TIP3 H244807 1.336 0.070 2.659 1.1401 -1.1142 0.2871 30062TIP3 OH244808 5.302 7.997 21.974 0.0953 0.1596 0.2420 30062TIP3 H144809 5.335 8.086 21.988 1.0987 -0.1967 0.2080 30062TIP3 H244810 5.278 7.995 21.882 -2.1869 1.1045 0.7539 30063TIP3 OH244811 10.543 8.743 1.730 0.1728 -0.1481 0.1150 30063TIP3 H144812 10.546 8.837 1.717 -0.3876 -0.4758 -3.3385 30063TIP3 H244813 10.458 8.726 1.771 -0.2943 0.7454 -0.4681 30064TIP3 OH244814 11.174 0.758 1.896 -0.6667 -0.7692 -0.4335 30064TIP3 H144815 11.131 0.681 1.860 -1.2139 -1.7217 2.0500 30064TIP3 H244816 11.258 0.727 1.929 -0.4370 -0.0712 -0.3284 30065TIP3 OH244817 10.545 4.945 21.006 -0.8485 0.0692 -0.3453 30065TIP3 H144818 10.629 4.905 21.025 -0.1447 1.0050 -1.4242 30065TIP3 H244819 10.494 4.931 21.087 0.4540 -0.1527 0.4670 30066TIP3 OH244820 4.863 5.709 21.085 -0.7948 0.7010 0.2730 30066TIP3 H144821 4.839 5.618 21.068 1.2196 0.0823 0.3970 30066TIP3 H244822 4.832 5.725 21.174 -1.0424 0.0783 0.3047 30067TIP3 OH244823 2.478 3.729 19.789 0.4270 -0.6538 0.2095 30067TIP3 H144824 2.407 3.719 19.725 1.7930 -1.3143 -1.2432 30067TIP3 H244825 2.467 3.654 19.848 0.4437 -1.2796 -0.5590 30068TIP3 OH244826 8.460 9.105 19.553 -0.2229 -0.1560 -0.1050 30068TIP3 H144827 8.381 9.089 19.501 -1.1156 -1.8034 1.6379 30068TIP3 H244828 8.428 9.148 19.632 0.8366 0.4484 0.0131 30069TIP3 OH244829 0.539 5.631 2.970 -0.0435 0.4906 0.0172 30069TIP3 H144830 0.537 5.576 2.892 -1.2024 -0.5187 0.7278 30069TIP3 H244831 0.486 5.708 2.946 -1.8358 -0.5808 0.3041 30070TIP3 OH244832 2.001 10.679 2.018 0.4839 -0.1568 -0.0234 30070TIP3 H144833 1.989 10.742 2.089 -0.6204 0.7144 -0.9565 30070TIP3 H244834 1.936 10.703 1.953 0.4512 -1.9010 -0.6818 30071TIP3 OH244835 7.211 2.622 1.045 -0.3144 -0.3155 -0.3755 30071TIP3 H144836 7.301 2.618 1.012 -0.3057 0.6484 -0.5030 30071TIP3 H244837 7.219 2.600 1.138 -0.1681 -1.7581 -0.7105 30072TIP3 OH244838 11.288 1.129 0.998 0.1249 0.8313 -0.3255 30072TIP3 H144839 11.221 1.070 1.032 1.8118 -0.1594 1.5033 30072TIP3 H244840 11.360 1.072 0.973 0.8533 1.9540 -0.8469 30073TIP3 OH244841 9.078 10.366 21.854 -0.3780 0.3925 -0.3415 30073TIP3 H144842 9.094 10.449 21.899 -1.0590 0.0480 0.5603 30073TIP3 H244843 9.026 10.390 21.777 -1.9053 0.6577 0.7233 30074TIP3 OH244844 1.366 0.755 1.082 -0.2999 -0.1102 -0.2655 30074TIP3 H144845 1.275 0.781 1.096 0.0447 -0.0128 2.2120 30074TIP3 H244846 1.378 0.680 1.139 1.0993 -0.3633 -0.8605 30075TIP3 OH244847 10.277 6.767 2.410 -0.6412 -0.5563 0.2499 30075TIP3 H144848 10.317 6.682 2.394 0.4617 0.1615 -0.9785 30075TIP3 H244849 10.214 6.751 2.481 -0.5691 -2.4002 -0.0623 30076TIP3 OH244850 2.215 3.556 22.295 -0.3885 0.0523 -0.0195 30076TIP3 H144851 2.216 3.470 22.337 2.3356 0.1663 0.2724 30076TIP3 H244852 2.283 3.607 22.339 -1.1669 2.0132 -0.9322 30077TIP3 OH244853 0.353 10.795 1.395 0.0011 -0.9689 -0.4323 30077TIP3 H144854 0.428 10.758 1.347 -0.6421 -0.4612 -1.8767 30077TIP3 H244855 0.357 10.888 1.376 0.1168 -0.6512 1.0877 30078TIP3 OH244856 1.292 3.386 3.343 0.1558 0.0770 0.0319 30078TIP3 H144857 1.368 3.435 3.376 -0.5144 1.8926 -0.9495 30078TIP3 H244858 1.318 3.359 3.255 -0.2187 0.4907 -0.2131 30079TIP3 OH244859 11.380 0.750 22.323 -0.4711 0.7973 0.4378 30079TIP3 H144860 11.292 0.758 22.285 -0.6986 2.9188 1.2751 30079TIP3 H244861 11.365 0.709 22.408 -0.3971 -0.5715 -0.1859 30080TIP3 OH244862 4.203 1.769 0.508 0.4334 0.1519 -0.1402 30080TIP3 H144863 4.234 1.836 0.447 0.7097 0.7092 0.5991 30080TIP3 H244864 4.202 1.813 0.593 0.9083 -0.8761 0.4029 30081TIP3 OH244865 0.580 3.419 1.361 -0.0657 0.7725 0.1302 30081TIP3 H144866 0.557 3.499 1.409 1.5933 0.8513 0.8687 30081TIP3 H244867 0.658 3.443 1.311 -0.3815 -0.0017 -0.7535 30082TIP3 OH244868 7.480 1.632 19.726 0.0836 0.0141 0.2193 30082TIP3 H144869 7.506 1.637 19.634 0.3649 0.0452 0.3012 30082TIP3 H244870 7.468 1.723 19.752 -3.0953 -0.0231 -0.6531 30083TIP3 OH244871 5.934 3.118 3.723 -0.0560 -0.0024 0.0712 30083TIP3 H144872 5.922 3.098 3.815 -1.3152 0.1689 -0.0361 30083TIP3 H244873 5.930 3.033 3.679 0.4137 -0.0701 0.1493 30084TIP3 OH244874 7.306 6.722 1.887 -0.1428 -0.7768 0.2417 30084TIP3 H144875 7.311 6.813 1.858 1.2797 -0.8539 0.1772 30084TIP3 H244876 7.383 6.710 1.942 0.3104 -2.2517 -0.6605 30085TIP3 OH244877 10.514 8.666 0.687 0.6003 -0.1091 -0.6646 30085TIP3 H144878 10.510 8.622 0.602 0.0914 -2.9797 0.7430 30085TIP3 H244879 10.601 8.707 0.689 1.1854 -1.2314 -1.9968 30086TIP3 OH244880 8.416 8.327 19.748 -0.5794 0.0500 -0.0295 30086TIP3 H144881 8.324 8.305 19.758 -0.9798 1.7778 0.5240 30086TIP3 H244882 8.419 8.422 19.759 1.2846 0.0234 0.0484 30087TIP3 OH244883 3.359 6.486 19.373 -0.0393 -0.3660 -0.1288 30087TIP3 H144884 3.285 6.544 19.388 0.7984 0.4247 1.1678 30087TIP3 H244885 3.371 6.439 19.456 0.5420 -0.9088 -0.5085 30088TIP3 OH244886 0.951 3.400 21.323 0.1733 -0.8927 0.1080 30088TIP3 H144887 0.859 3.391 21.346 0.0827 1.2467 0.7945 30088TIP3 H244888 0.991 3.443 21.399 1.1315 0.7624 -1.2452 30089TIP3 OH244889 11.331 11.164 2.941 -0.0319 0.6681 0.1962 30089TIP3 H144890 11.288 11.089 2.899 1.0006 -0.5145 1.1678 30089TIP3 H244891 11.414 11.173 2.894 -1.2465 2.9902 -1.7246 30090TIP3 OH244892 4.956 6.106 0.147 0.4118 0.6285 0.4098 30090TIP3 H144893 4.927 6.183 0.197 0.5073 -0.7323 2.7290 30090TIP3 H244894 5.051 6.114 0.144 0.7259 -0.6672 3.1498 30091TIP3 OH244895 6.831 7.174 0.587 -0.8709 0.6659 -0.1667 30091TIP3 H144896 6.890 7.218 0.648 -1.1088 0.4893 0.1944 30091TIP3 H244897 6.794 7.102 0.638 -1.6251 0.9532 -0.3046 30092TIP3 OH244898 1.983 10.143 22.276 0.2326 0.7394 -0.5481 30092TIP3 H144899 1.995 10.088 22.353 0.0150 1.2682 -0.1244 30092TIP3 H244900 2.018 10.091 22.203 0.8811 0.4305 -0.0274 30093TIP3 OH244901 10.834 5.163 1.419 0.6889 0.1471 -0.0114 30093TIP3 H144902 10.788 5.233 1.465 0.7781 -0.3950 0.9215 30093TIP3 H244903 10.769 5.127 1.359 0.4705 0.6425 -0.0766 30094TIP3 OH244904 1.477 7.461 1.262 -0.0746 0.0833 0.4180 30094TIP3 H144905 1.425 7.524 1.211 -0.1179 -0.0913 0.2441 30094TIP3 H244906 1.414 7.395 1.290 0.3247 -1.0859 -1.2789 30095TIP3 OH244907 2.536 2.653 21.684 -0.1134 0.1803 -0.0603 30095TIP3 H144908 2.533 2.558 21.693 -0.6107 0.2294 0.3254 30095TIP3 H244909 2.508 2.687 21.769 -0.0054 0.6709 -0.2125 30096TIP3 OH244910 11.249 1.341 20.760 -0.3439 0.9223 0.7085 30096TIP3 H144911 11.297 1.303 20.834 0.3153 1.2275 0.4472 30096TIP3 H244912 11.307 1.410 20.727 -0.2495 0.2358 -0.6266 30097TIP3 OH244913 5.155 5.410 1.731 0.7602 -0.1369 0.0881 30097TIP3 H144914 5.235 5.407 1.784 1.4275 0.8811 -0.8216 30097TIP3 H244915 5.171 5.480 1.668 -1.2160 0.7139 0.4663 30098TIP3 OH244916 7.098 9.125 20.076 -0.1945 -0.2285 -0.0190 30098TIP3 H144917 7.038 9.125 20.002 -0.2807 -2.0230 -0.0039 30098TIP3 H244918 7.114 9.217 20.095 -2.3701 0.2839 -0.4808 30099TIP3 OH244919 3.683 7.285 2.677 0.2015 0.0421 0.3482 30099TIP3 H144920 3.765 7.291 2.726 0.8630 -0.0232 -0.7193 30099TIP3 H244921 3.694 7.345 2.603 -0.3110 -0.6728 -0.3352 30100TIP3 OH244922 10.308 6.049 1.090 -0.1379 -0.6935 0.2876 30100TIP3 H144923 10.242 6.101 1.135 -0.0623 -1.6429 1.5686 30100TIP3 H244924 10.270 5.961 1.087 0.1764 -0.8079 -0.8920 30101TIP3 OH244925 11.273 4.017 2.465 -0.7029 0.3681 -0.7213 30101TIP3 H144926 11.292 4.065 2.384 0.1882 1.3312 0.0146 30101TIP3 H244927 11.228 3.938 2.437 -0.5640 0.7654 -2.1411 30102TIP3 OH244928 2.615 1.949 0.688 -0.5542 0.0793 -0.1329 30102TIP3 H144929 2.537 1.895 0.697 -0.5553 0.2925 1.3333 30102TIP3 H244930 2.647 1.961 0.778 -0.8590 2.9609 -0.3170 30103TIP3 OH244931 10.794 2.899 21.296 -0.1138 -0.5377 0.1808 30103TIP3 H144932 10.786 2.809 21.329 -0.5841 -0.5887 -0.0666 30103TIP3 H244933 10.862 2.894 21.229 0.3482 -0.5735 0.6517 30104TIP3 OH244934 9.695 8.842 21.274 0.0574 0.2623 0.0587 30104TIP3 H144935 9.685 8.758 21.318 -0.3291 -0.4561 -1.3495 30104TIP3 H244936 9.620 8.894 21.305 -0.6239 -0.4841 -0.2938 30105TIP3 OH244937 8.607 1.767 22.330 -0.0739 -0.8732 -0.5416 30105TIP3 H144938 8.604 1.698 22.396 -2.7905 -0.0769 0.3333 30105TIP3 H244939 8.663 1.834 22.369 -2.5613 0.1034 1.6964 30106TIP3 OH244940 8.400 8.525 21.114 -0.5081 0.4511 0.0593 30106TIP3 H144941 8.412 8.570 21.030 -0.7224 0.1886 -0.1107 30106TIP3 H244942 8.459 8.450 21.110 1.0660 1.5647 0.9801 30107TIP3 OH244943 11.165 8.898 22.014 0.1198 -0.0365 0.0891 30107TIP3 H144944 11.240 8.932 21.967 -1.4768 0.7398 -2.0746 30107TIP3 H244945 11.118 8.976 22.043 0.7875 -0.4946 2.6585 30108TIP3 OH244946 3.699 10.310 22.154 0.0777 0.1113 -0.1475 30108TIP3 H144947 3.641 10.336 22.226 0.4922 4.7049 -1.1670 30108TIP3 H244948 3.786 10.307 22.194 0.1979 1.8272 -0.2208 30109TIP3 OH244949 0.231 10.741 2.475 0.0291 0.3470 0.2939 30109TIP3 H144950 0.297 10.687 2.431 1.7763 2.5352 0.0353 30109TIP3 H244951 0.156 10.740 2.417 0.1050 -1.5482 0.1798 30110TIP3 OH244952 6.608 7.658 2.196 -0.1945 0.2930 0.2189 30110TIP3 H144953 6.605 7.563 2.194 1.8102 0.1145 2.0321 30110TIP3 H244954 6.546 7.686 2.128 0.4491 -2.2829 -1.5499 30111TIP3 OH244955 2.077 2.120 19.825 -0.1423 -0.0271 0.2194 30111TIP3 H144956 2.021 2.193 19.849 -0.9525 0.3877 -2.5169 30111TIP3 H244957 2.056 2.051 19.887 -2.5698 0.6388 0.2362 30112TIP3 OH244958 1.299 4.260 0.627 -0.0765 0.4300 -0.2401 30112TIP3 H144959 1.276 4.182 0.677 -1.7965 -0.6249 -2.5197 30112TIP3 H244960 1.390 4.277 0.651 0.5582 -2.6043 -0.0402 30113TIP3 OH244961 9.988 7.930 19.906 0.0124 -0.1745 0.2013 30113TIP3 H144962 9.989 7.836 19.920 -0.6290 -0.1248 0.6145 30113TIP3 H244963 9.912 7.961 19.956 -0.2211 0.4631 -0.5360 30114TIP3 OH244964 5.429 10.211 2.891 0.0723 0.5089 0.3562 30114TIP3 H144965 5.508 10.252 2.856 -0.6971 0.7082 -1.2676 30114TIP3 H244966 5.372 10.200 2.814 -1.6543 0.7870 1.5410 30115TIP3 OH244967 8.922 7.693 22.049 -0.2261 -0.1694 0.1697 30115TIP3 H144968 8.995 7.701 22.111 1.6480 -0.0143 -1.9329 30115TIP3 H244969 8.910 7.599 22.037 1.2339 -0.2186 -1.1887 30116TIP3 OH244970 1.696 0.223 22.199 -0.1803 0.0256 -0.0176 30116TIP3 H144971 1.790 0.220 22.183 -0.1622 0.7114 -0.0503 30116TIP3 H244972 1.662 0.284 22.134 -0.5454 0.3556 0.4719 30117TIP3 OH244973 9.801 9.909 22.311 1.3453 -0.6208 0.0929 30117TIP3 H144974 9.848 9.865 22.240 -1.1356 -1.1498 -1.3252 30117TIP3 H244975 9.820 9.856 22.388 1.8508 -1.6793 -0.7283 30118TIP3 OH244976 8.726 1.972 1.430 0.6392 0.0625 0.2093 30118TIP3 H144977 8.734 1.899 1.368 -1.3457 0.3181 -0.4015 30118TIP3 H244978 8.671 1.938 1.500 0.9383 0.5249 0.6778 30119TIP3 OH244979 6.560 6.611 22.311 -0.5305 0.1024 0.1411 30119TIP3 H144980 6.623 6.628 22.241 0.1521 1.7854 1.0889 30119TIP3 H244981 6.603 6.547 22.368 -0.6567 -0.4770 -0.4009 30120TIP3 OH244982 6.542 3.123 2.123 0.1519 0.4623 0.0654 30120TIP3 H144983 6.604 3.093 2.056 0.4512 -0.6909 0.8233 30120TIP3 H244984 6.467 3.065 2.112 -0.2822 1.0376 -0.0267 30121TIP3 OH244985 8.077 5.896 21.967 -0.1528 -0.6884 -0.7015 30121TIP3 H144986 8.040 5.917 22.052 -2.5697 1.5171 -2.1356 30121TIP3 H244987 8.107 5.980 21.932 0.7831 -1.5284 -2.0370 30122TIP3 OH244988 8.381 4.655 2.339 0.3990 0.2520 -0.5029 30122TIP3 H144989 8.380 4.598 2.416 -0.8553 -0.9040 -1.3159 30122TIP3 H244990 8.473 4.664 2.316 0.9065 1.5306 1.7395 30123TIP3 OH244991 6.007 2.012 0.898 0.9141 0.8996 0.3553 30123TIP3 H144992 5.965 1.958 0.966 -0.9099 1.5073 -0.2146 30123TIP3 H244993 6.100 2.011 0.920 0.8248 -1.6847 0.8962 30124TIP3 OH244994 2.737 6.971 2.567 0.0025 0.2310 -0.0435 30124TIP3 H144995 2.738 7.065 2.552 -1.1357 0.1752 -0.5364 30124TIP3 H244996 2.702 6.961 2.655 0.6389 0.2821 0.2216 30125TIP3 OH244997 1.489 11.483 0.632 0.4505 -0.0913 0.7955 30125TIP3 H144998 1.402 11.491 0.671 -0.1236 0.3263 -0.5214 30125TIP3 H244999 1.512 11.573 0.607 1.0170 -0.2859 0.6105 30126TIP3 OH245000 6.334 9.771 21.147 -0.4035 -0.9821 0.2186 30126TIP3 H145001 6.250 9.818 21.149 -0.4769 -1.0388 -1.0919 30126TIP3 H245002 6.395 9.829 21.192 -1.1951 -1.0705 1.4647 30127TIP3 OH245003 1.739 6.845 0.754 0.0826 0.4017 0.3378 30127TIP3 H145004 1.710 6.879 0.838 -1.0039 -0.5303 0.3700 30127TIP3 H245005 1.658 6.835 0.703 0.6274 0.1091 -0.4975 30128TIP3 OH245006 10.536 1.203 20.209 -0.4017 -0.1360 -0.5666 30128TIP3 H145007 10.445 1.175 20.212 0.1334 -2.0529 2.2106 30128TIP3 H245008 10.541 1.277 20.270 0.2467 -1.6262 1.2942 30129TIP3 OH245009 9.230 8.395 0.265 -0.3195 0.2426 -0.6677 30129TIP3 H145010 9.183 8.464 0.312 -0.4276 0.0866 -0.5487 30129TIP3 H245011 9.315 8.389 0.311 0.1880 1.1665 -1.4523 30130TIP3 OH245012 8.123 2.306 1.844 0.0269 -0.1593 -0.9456 30130TIP3 H145013 8.172 2.270 1.770 0.4314 1.5278 -1.5392 30130TIP3 H245014 8.080 2.383 1.808 0.8254 1.1270 0.7291 30131TIP3 OH245015 2.893 4.294 2.596 -0.2599 0.5634 -0.0280 30131TIP3 H145016 2.826 4.362 2.587 -0.0859 0.8361 0.6985 30131TIP3 H245017 2.844 4.212 2.600 -0.5178 0.7132 -0.1008 30132TIP3 OH245018 6.949 10.617 20.375 -0.1425 -0.0341 -0.0042 30132TIP3 H145019 6.899 10.553 20.324 0.3378 0.1546 -0.7277 30132TIP3 H245020 6.909 10.615 20.461 -1.5141 0.2435 -0.6123 30133TIP3 OH245021 10.260 7.916 20.944 0.0470 -0.1565 0.1209 30133TIP3 H145022 10.280 7.875 21.028 1.7582 1.6258 0.6461 30133TIP3 H245023 10.173 7.883 20.921 -0.4408 -0.7257 2.5495 30134TIP3 OH245024 5.016 6.742 2.274 0.2051 0.4656 0.3723 30134TIP3 H145025 5.033 6.653 2.308 -0.6316 0.5713 1.0924 30134TIP3 H245026 5.098 6.789 2.289 0.4128 0.0196 0.6583 30135TIP3 OH245027 5.503 7.164 3.659 -0.2276 -0.4858 -0.2287 30135TIP3 H145028 5.499 7.081 3.612 -1.1076 -1.3083 1.2012 30135TIP3 H245029 5.439 7.153 3.730 -0.4661 1.4840 -0.1059 30136TIP3 OH245030 11.143 10.075 21.628 -0.0715 0.2519 0.2201 30136TIP3 H145031 11.085 10.144 21.597 -0.5094 1.1952 2.8299 30136TIP3 H245032 11.230 10.116 21.627 0.1518 -0.2442 -1.1701 30137TIP3 OH245033 1.059 5.490 21.949 -0.5157 0.0166 -0.2992 30137TIP3 H145034 0.983 5.450 21.990 -0.2184 0.4219 0.6659 30137TIP3 H245035 1.099 5.418 21.899 -0.4346 -0.7058 0.7626 30138TIP3 OH245036 8.112 6.580 1.846 -0.6670 0.2490 0.1799 30138TIP3 H145037 8.097 6.645 1.915 -0.4217 -0.7373 1.1991 30138TIP3 H245038 8.072 6.619 1.768 -0.7524 1.5001 0.8130 30139TIP3 OH245039 7.297 5.015 0.028 -0.0861 -0.1763 0.0463 30139TIP3 H145040 7.362 5.038 -0.039 -0.1537 -3.3513 -1.3268 30139TIP3 H245041 7.346 5.019 0.111 1.2402 -0.2744 -0.6940 30140TIP3 OH245042 6.348 2.649 2.256 0.9709 -0.2963 0.4810 30140TIP3 H145043 6.382 2.560 2.244 -1.4640 -1.0494 -1.7657 30140TIP3 H245044 6.335 2.656 2.351 -0.5003 -3.1012 0.6118 30141TIP3 OH245045 10.046 10.635 20.821 0.2685 0.0807 0.0354 30141TIP3 H145046 10.002 10.582 20.755 -1.5340 2.0269 -0.4442 30141TIP3 H245047 9.991 10.628 20.898 -0.2716 1.5628 -0.1809 30142TIP3 OH245048 1.337 3.802 1.951 -0.0659 -0.1288 -0.5658 30142TIP3 H145049 1.319 3.811 1.857 -0.7284 0.4181 -0.3923 30142TIP3 H245050 1.287 3.725 1.977 -4.6455 2.8090 0.4601 30143TIP3 OH245051 3.046 6.682 2.942 -0.5109 0.0056 -0.0888 30143TIP3 H145052 3.039 6.586 2.946 -0.7294 -0.0354 -1.1518 30143TIP3 H245053 3.133 6.698 2.906 -0.1316 0.2411 0.8955 30144TIP3 OH245054 4.645 4.740 3.081 -0.0945 -0.1590 0.3082 30144TIP3 H145055 4.734 4.728 3.048 -0.2169 3.0863 -1.6072 30144TIP3 H245056 4.614 4.821 3.040 -3.9365 -1.0755 0.9445 30145TIP3 OH245057 4.259 5.208 2.310 0.3565 0.6527 -0.3830 30145TIP3 H145058 4.325 5.188 2.244 -0.7098 -0.4296 -1.1460 30145TIP3 H245059 4.188 5.250 2.262 0.7817 2.5742 0.5568 30146TIP3 OH245060 5.751 9.101 21.144 -0.1684 -0.0319 -0.0825 30146TIP3 H145061 5.660 9.088 21.168 -0.1222 -1.3450 -0.5126 30146TIP3 H245062 5.748 9.133 21.053 -0.2046 -0.3108 -0.1822 30147TIP3 OH245063 7.509 7.893 2.792 0.2143 0.1305 -0.5602 30147TIP3 H145064 7.571 7.965 2.804 -0.1230 0.7321 -2.1616 30147TIP3 H245065 7.563 7.820 2.761 0.4327 -0.0741 0.2674 30148TIP3 OH245066 1.717 10.101 1.509 0.1274 0.2318 0.0932 30148TIP3 H145067 1.687 10.060 1.590 1.5875 -0.9665 0.0761 30148TIP3 H245068 1.794 10.152 1.534 0.1502 0.4526 -0.4067 30149TIP3 OH245069 1.757 3.711 2.145 0.2911 -0.2316 -0.1091 30149TIP3 H145070 1.733 3.775 2.078 1.4273 0.6825 0.3374 30149TIP3 H245071 1.678 3.656 2.154 -0.3420 0.4516 -1.2236 30150TIP3 OH245072 6.911 10.284 20.144 -0.0743 0.3554 0.2888 30150TIP3 H145073 6.920 10.247 20.231 -2.5727 -2.3431 -0.4568 30150TIP3 H245074 6.997 10.271 20.104 0.4326 -0.4867 1.5889 30151TIP3 OH245075 9.634 1.956 2.123 0.2590 -0.0044 0.3396 30151TIP3 H145076 9.568 1.906 2.075 -1.7548 1.2204 1.7041 30151TIP3 H245077 9.712 1.901 2.120 -0.5181 -1.1157 -2.1022 30152TIP3 OH245078 8.236 0.312 2.953 -0.0481 -0.2820 -1.4613 30152TIP3 H145079 8.195 0.226 2.948 0.3104 -0.6596 0.9535 30152TIP3 H245080 8.172 0.366 3.000 1.3059 -0.3434 0.5538 30153TIP3 OH245081 0.306 1.399 19.065 0.1603 -0.2228 -0.5785 30153TIP3 H145082 0.292 1.338 19.138 1.6923 -1.1008 -0.9642 30153TIP3 H245083 0.261 1.359 18.991 -1.0433 0.4607 -0.2431 30154TIP3 OH245084 2.868 11.190 2.095 -0.4632 -0.3993 0.5510 30154TIP3 H145085 2.786 11.239 2.104 -0.0135 0.8089 -1.3413 30154TIP3 H245086 2.933 11.255 2.069 0.4845 -1.7366 -0.6311 30155TIP3 OH245087 7.433 10.687 2.389 -1.0757 0.7061 0.3100 30155TIP3 H145088 7.378 10.665 2.315 -0.7726 2.2668 -0.4107 30155TIP3 H245089 7.517 10.712 2.350 0.1218 -1.3741 1.3607 30156TIP3 OH245090 0.910 10.141 1.515 -0.2751 0.2984 -0.2959 30156TIP3 H145091 0.962 10.215 1.548 1.6079 -0.7376 -0.7801 30156TIP3 H245092 0.920 10.145 1.420 -0.8648 -0.0889 -0.3781 30157TIP3 OH245093 3.583 1.137 21.817 0.2461 -0.0884 0.0042 30157TIP3 H145094 3.548 1.055 21.852 -1.2540 0.5482 0.0659 30157TIP3 H245095 3.617 1.113 21.731 -0.3659 -0.7428 -0.0712 30158TIP3 OH245096 0.228 3.694 0.969 0.6936 0.3122 -0.2700 30158TIP3 H145097 0.156 3.667 1.026 0.0749 0.9461 -0.7344 30158TIP3 H245098 0.224 3.634 0.894 0.5202 0.4694 -0.3884 30159TIP3 OH245099 5.546 5.726 0.263 -0.3021 0.1149 -0.3858 30159TIP3 H145100 5.559 5.791 0.194 -2.3276 -0.9913 -1.9281 30159TIP3 H245101 5.486 5.768 0.325 -0.3336 0.2945 -0.5387 30160TIP3 OH245102 10.595 9.142 3.016 -0.1265 -0.2067 -0.3863 30160TIP3 H145103 10.582 9.135 2.921 0.1662 -1.5261 -0.3550 30160TIP3 H245104 10.593 9.051 3.047 0.8582 0.1243 0.7231 30161TIP3 OH245105 4.423 2.334 0.717 -0.1676 -0.0487 0.1498 30161TIP3 H145106 4.429 2.306 0.809 -0.3069 -0.2975 0.0838 30161TIP3 H245107 4.484 2.408 0.711 1.5500 -1.4416 -0.0970 30162TIP3 OH245108 8.194 8.227 0.236 0.4605 -0.1492 -0.4825 30162TIP3 H145109 8.222 8.278 0.311 0.6619 -0.5752 -0.2675 30162TIP3 H245110 8.249 8.149 0.237 0.2482 -0.3108 -0.8878 30163TIP3 OH245111 4.816 5.610 0.867 0.7499 0.4287 0.0959 30163TIP3 H145112 4.736 5.557 0.863 0.8650 0.2566 0.0940 30163TIP3 H245113 4.856 5.599 0.781 0.1482 1.4932 -0.3502 30164TIP3 OH245114 8.778 0.062 2.422 -0.3482 -0.3875 -0.5338 30164TIP3 H145115 8.870 0.090 2.427 -0.2832 -0.4294 -1.4183 30164TIP3 H245116 8.739 0.120 2.356 -1.3954 0.7961 1.0583 30165TIP3 OH245117 1.105 0.298 2.473 0.2644 0.4795 -0.0866 30165TIP3 H145118 1.113 0.388 2.440 -0.5345 0.8742 0.7387 30165TIP3 H245119 1.195 0.273 2.497 0.2601 1.8583 1.6300 30166TIP3 OH245120 3.443 7.395 21.033 0.1286 0.0711 0.4226 30166TIP3 H145121 3.368 7.352 20.992 0.5825 -1.9878 1.5849 30166TIP3 H245122 3.406 7.473 21.075 -0.8865 0.4554 -1.0999 30167TIP3 OH245123 5.791 1.487 2.199 0.2991 1.0063 -0.4055 30167TIP3 H145124 5.831 1.446 2.123 1.6352 -1.9405 1.7156 30167TIP3 H245125 5.865 1.520 2.250 -0.3400 0.4482 0.9297 30168TIP3 OH245126 1.339 0.026 20.934 -0.0660 0.8052 -0.0475 30168TIP3 H145127 1.414 0.075 20.900 0.9330 -0.9129 -0.4473 30168TIP3 H245128 1.352 -0.063 20.901 -1.5206 0.1340 1.0881 30169TIP3 OH245129 2.145 9.902 20.053 0.0568 -0.6584 1.0224 30169TIP3 H145130 2.082 9.848 20.005 -0.2966 0.5151 0.1204 30169TIP3 H245131 2.216 9.916 19.991 0.3806 -0.4952 1.4247 30170TIP3 OH245132 10.169 8.828 1.107 0.2271 -0.2416 1.0485 30170TIP3 H145133 10.229 8.794 1.041 -0.7517 0.0562 -0.0126 30170TIP3 H245134 10.224 8.838 1.186 1.7926 0.8083 -0.1013 30171TIP3 OH245135 5.989 3.979 2.493 0.2071 -0.2234 -0.2062 30171TIP3 H145136 5.971 3.993 2.586 -0.6373 -1.2785 -0.1858 30171TIP3 H245137 6.029 4.061 2.463 0.0029 0.3189 0.9650 30172TIP3 OH245138 6.024 3.226 1.213 0.5040 -0.0957 0.3821 30172TIP3 H145139 6.023 3.148 1.268 0.1066 -0.0071 0.4980 30172TIP3 H245140 5.959 3.209 1.145 2.4396 -1.1156 -1.3363 30173TIP3 OH245141 2.004 4.672 0.891 -0.1756 0.1306 0.0909 30173TIP3 H145142 2.033 4.629 0.811 -1.9751 1.4153 -1.3542 30173TIP3 H245143 2.059 4.750 0.899 0.3846 -0.2932 0.4534 30174TIP3 OH245144 10.024 3.497 19.458 0.3561 0.7903 -0.3265 30174TIP3 H145145 10.113 3.497 19.494 -0.1279 1.7025 0.9403 30174TIP3 H245146 9.997 3.405 19.461 1.1584 0.5346 -0.5082 30175TIP3 OH245147 11.268 1.408 20.056 0.5485 -0.5897 -0.0709 30175TIP3 H145148 11.292 1.487 20.007 -0.4093 -0.7859 -0.9136 30175TIP3 H245149 11.266 1.339 19.989 -0.5011 -0.9242 0.2822 30176TIP3 OH245150 3.982 1.487 0.876 -0.1084 0.0902 -0.0836 30176TIP3 H145151 3.928 1.505 0.799 -0.9287 -0.0700 0.4394 30176TIP3 H245152 3.920 1.458 0.942 0.8866 -2.3879 -0.1583 30177TIP3 OH245153 11.517 0.171 0.537 0.0145 0.0058 0.1901 30177TIP3 H145154 11.584 0.133 0.592 0.4210 0.8865 0.3098 30177TIP3 H245155 11.440 0.179 0.594 0.6516 1.5995 0.8502 30178TIP3 OH245156 2.202 9.037 0.218 0.3612 0.2278 0.0747 30178TIP3 H145157 2.154 9.103 0.268 -0.9344 1.6533 -2.8141 30178TIP3 H245158 2.261 9.087 0.162 0.7186 -1.1615 -0.8551 30179TIP3 OH245159 3.602 4.332 0.493 -0.3058 0.0466 0.1771 30179TIP3 H145160 3.553 4.251 0.507 -0.6465 0.1789 -0.2495 30179TIP3 H245161 3.535 4.399 0.480 -0.0316 0.0300 -1.5989 30180TIP3 OH245162 11.214 3.674 22.117 0.4131 -0.3006 -0.6070 30180TIP3 H145163 11.228 3.673 22.022 1.5550 0.6671 -0.4825 30180TIP3 H245164 11.143 3.738 22.130 1.6415 1.1435 -0.7008 30181TIP3 OH245165 7.568 0.701 20.102 0.1237 0.3520 -0.2488 30181TIP3 H145166 7.591 0.746 20.021 0.0514 -0.7058 -0.8832 30181TIP3 H245167 7.498 0.641 20.077 -0.2545 0.3786 0.7153 30182TIP3 OH245168 3.503 5.801 21.180 -0.6099 0.0752 -0.1200 30182TIP3 H145169 3.585 5.848 21.160 0.0192 -1.6052 -1.7913 30182TIP3 H245170 3.500 5.797 21.275 0.6956 1.1153 -0.0037 30183TIP3 OH245171 10.140 9.788 21.776 0.0503 -0.1207 0.0746 30183TIP3 H145172 10.185 9.807 21.693 1.7817 0.1868 1.0341 30183TIP3 H245173 10.166 9.860 21.834 -1.1159 -0.3411 0.9140 30184TIP3 OH245174 1.998 2.913 0.202 -0.4916 -0.2607 0.4099 30184TIP3 H145175 2.069 2.864 0.159 -0.8169 1.3148 -2.1586 30184TIP3 H245176 2.029 2.927 0.291 1.8243 -0.8270 -0.2325 30185TIP3 OH245177 5.351 3.046 20.794 -0.2586 -0.0607 -0.3155 30185TIP3 H145178 5.347 2.955 20.765 -0.5570 -0.1386 -0.0421 30185TIP3 H245179 5.444 3.070 20.786 -0.0946 -0.5439 0.0723 30186TIP3 OH245180 2.457 7.288 4.448 0.0874 -0.3649 0.6497 30186TIP3 H145181 2.414 7.281 4.363 -1.6278 1.9936 1.2285 30186TIP3 H245182 2.453 7.199 4.484 0.3077 -1.2815 -1.4092 30187TIP3 OH245183 11.289 4.873 19.177 -0.8103 -0.3738 0.2153 30187TIP3 H145184 11.216 4.813 19.195 0.0894 -1.5697 -0.0312 30187TIP3 H245185 11.285 4.889 19.083 -2.2681 1.6282 0.5343 30188TIP3 OH245186 9.623 10.306 22.311 -0.2213 -0.0433 0.7965 30188TIP3 H145187 9.620 10.278 22.220 -0.3768 2.8961 -0.2346 30188TIP3 H245188 9.535 10.340 22.329 -0.3699 -1.1061 2.2592 30189TIP3 OH245189 5.687 6.921 21.579 0.1418 0.0685 -0.3893 30189TIP3 H145190 5.663 6.872 21.500 0.2804 1.0270 -1.0356 30189TIP3 H245191 5.782 6.932 21.573 0.0193 1.0258 -0.6010 30190TIP3 OH245192 1.069 2.693 2.832 -0.3780 -0.3232 0.1581 30190TIP3 H145193 1.135 2.683 2.763 0.9064 -1.1833 1.4314 30190TIP3 H245194 1.110 2.752 2.896 -0.4544 -1.5386 1.3763 30191TIP3 OH245195 2.340 8.935 1.525 -0.4390 -0.3456 -0.0977 30191TIP3 H145196 2.434 8.922 1.512 -0.5091 -0.7249 -0.2384 30191TIP3 H245197 2.299 8.863 1.476 -0.7991 -0.1899 -0.0248 30192TIP3 OH245198 2.634 3.961 21.783 -0.3746 -0.3888 -0.1522 30192TIP3 H145199 2.587 3.914 21.852 0.3160 -1.7911 -0.6001 30192TIP3 H245200 2.682 3.893 21.736 -2.0492 0.2241 -3.0340 30193TIP3 OH245201 11.152 0.175 0.725 -0.3747 0.8229 -0.3571 30193TIP3 H145202 11.157 0.081 0.744 -0.0518 1.1378 1.3302 30193TIP3 H245203 11.241 0.208 0.741 -1.1996 1.9395 2.5296 30194TIP3 OH245204 10.913 8.235 19.336 0.7061 0.0130 0.2029 30194TIP3 H145205 10.843 8.189 19.383 -1.2151 -0.4483 -2.8544 30194TIP3 H245206 10.991 8.182 19.353 -0.1866 -0.9158 1.6643 30195TIP3 OH245207 6.092 9.935 1.880 0.0814 -0.0365 0.4192 30195TIP3 H145208 6.013 9.882 1.885 0.5406 -0.6655 1.2617 30195TIP3 H245209 6.154 9.881 1.830 0.0172 0.4030 -0.1378 30196TIP3 OH245210 6.555 8.804 18.895 0.8617 -0.1817 -0.0655 30196TIP3 H145211 6.597 8.770 18.816 -0.0825 0.1448 -0.7259 30196TIP3 H245212 6.479 8.853 18.863 -1.0987 -2.2505 1.1715 30197TIP3 OH245213 8.548 4.963 3.174 -0.0119 -0.1106 0.6944 30197TIP3 H145214 8.539 5.032 3.108 1.3318 -1.1317 -0.6311 30197TIP3 H245215 8.642 4.945 3.177 -0.2589 -1.3612 1.5541 30198TIP3 OH245216 0.688 4.079 0.211 -0.0053 0.1466 0.2722 30198TIP3 H145217 0.779 4.109 0.204 -0.1881 0.8495 0.7792 30198TIP3 H245218 0.641 4.128 0.143 0.0503 -0.4682 -0.2169 30199TIP3 OH245219 0.191 0.336 22.126 -0.2503 -0.0398 0.3398 30199TIP3 H145220 0.255 0.324 22.056 1.0679 1.9989 1.1380 30199TIP3 H245221 0.110 0.358 22.080 -0.2464 -1.8545 -0.6401 30200TIP3 OH245222 2.075 6.241 3.654 -1.0468 0.6207 -0.0127 30200TIP3 H145223 2.146 6.295 3.619 0.0793 -0.1031 1.0551 30200TIP3 H245224 2.091 6.154 3.619 -0.6592 0.1799 1.2001 30201TIP3 OH245225 9.594 5.388 0.464 0.0483 -0.2496 0.3367 30201TIP3 H145226 9.617 5.477 0.489 -0.3346 -0.4378 1.3839 30201TIP3 H245227 9.535 5.399 0.389 0.0488 0.3737 0.4252 30202TIP3 OH245228 10.048 7.288 22.430 1.0263 -0.6625 0.1334 30202TIP3 H145229 9.984 7.238 22.481 -0.5403 -1.0281 -1.9973 30202TIP3 H245230 10.093 7.342 22.494 -0.4106 -1.4734 1.9490 30203TIP3 OH245231 10.871 9.081 1.436 -0.1824 -0.1259 -0.0857 30203TIP3 H145232 10.902 9.144 1.371 -0.3713 0.6904 0.5960 30203TIP3 H245233 10.950 9.056 1.485 -0.3936 1.0700 0.8977 30204TIP3 OH245234 4.406 2.659 2.613 0.1273 0.2812 0.4380 30204TIP3 H145235 4.318 2.679 2.581 -0.6415 -1.6334 1.2191 30204TIP3 H245236 4.428 2.575 2.572 0.6210 -0.3988 2.0197 30205TIP3 OH245237 6.041 4.237 1.316 -0.0782 0.0243 0.0500 30205TIP3 H145238 6.001 4.156 1.348 -0.4756 -1.5647 -3.9000 30205TIP3 H245239 6.105 4.261 1.384 -2.5058 -1.4140 3.1142 30206TIP3 OH245240 6.792 9.991 1.213 0.3556 -0.1438 -0.5189 30206TIP3 H145241 6.834 10.077 1.206 1.2265 -0.5820 -0.7920 30206TIP3 H245242 6.853 9.931 1.171 -0.3706 -0.8641 -0.5677 30207TIP3 OH245243 7.048 8.560 0.155 0.1612 -0.9240 0.1538 30207TIP3 H145244 7.140 8.562 0.178 0.3327 0.1879 -0.5346 30207TIP3 H245245 7.026 8.467 0.148 0.4125 -1.3191 3.3743 30208TIP3 OH245246 2.945 3.980 19.887 0.0009 0.1563 -0.0690 30208TIP3 H145247 2.872 3.918 19.882 -1.3525 1.6952 -0.2823 30208TIP3 H245248 2.930 4.027 19.969 1.7365 -0.6137 0.7419 30209TIP3 OH245249 0.563 7.038 0.947 -0.7611 0.1545 -0.1036 30209TIP3 H145250 0.606 7.081 1.021 0.4899 0.6034 -1.0690 30209TIP3 H245251 0.503 7.104 0.912 -0.7303 0.2297 -0.0143 30210TIP3 OH245252 10.255 0.960 2.069 -0.6749 0.5652 -0.4750 30210TIP3 H145253 10.251 0.886 2.130 -0.2219 1.0576 0.1647 30210TIP3 H245254 10.312 1.023 2.112 -0.9289 1.2241 -1.0883 30211TIP3 OH245255 7.031 8.989 20.565 -0.3979 -0.2783 0.3732 30211TIP3 H145256 6.980 8.915 20.532 0.0443 -0.2784 -0.3385 30211TIP3 H245257 7.021 9.056 20.498 3.3514 -1.4557 -1.6586 30212TIP3 OH245258 5.252 2.695 0.653 -0.4114 -0.2701 -0.2360 30212TIP3 H145259 5.251 2.706 0.557 -1.6726 -0.2578 -0.2356 30212TIP3 H245260 5.235 2.602 0.667 0.1265 -0.3386 -0.0234 30213TIP3 OH245261 10.192 3.514 22.038 0.4561 -0.0519 0.5525 30213TIP3 H145262 10.126 3.461 22.084 1.2046 -1.9223 -0.3958 30213TIP3 H245263 10.236 3.563 22.107 0.4668 -1.5469 1.6700 30214TIP3 OH245264 10.586 7.615 20.766 -0.1304 0.4682 -0.4057 30214TIP3 H145265 10.650 7.618 20.837 -1.1934 -1.0283 0.6669 30214TIP3 H245266 10.634 7.576 20.692 -0.2348 -2.6112 0.9854 30215TIP3 OH245267 5.865 10.064 1.619 -0.0137 0.9043 0.1688 30215TIP3 H145268 5.790 10.031 1.668 0.6499 -1.8559 -0.5321 30215TIP3 H245269 5.844 10.044 1.528 2.6219 -2.6096 0.1176 30216TIP3 OH245270 9.859 7.740 20.170 -0.5791 0.1424 -0.1779 30216TIP3 H145271 9.773 7.700 20.159 -1.1907 1.7097 -1.4954 30216TIP3 H245272 9.842 7.834 20.170 1.1542 0.4853 -0.6375 30217TIP3 OH245273 0.609 7.934 21.007 -0.0964 -0.1073 0.0456 30217TIP3 H145274 0.696 7.951 20.970 -0.5256 1.8360 -0.1397 30217TIP3 H245275 0.627 7.889 21.090 1.2230 2.3678 1.1910 30218TIP3 OH245276 0.682 8.844 22.358 -0.1329 -0.9458 0.2155 30218TIP3 H145277 0.777 8.860 22.355 -0.0042 -1.4470 1.1611 30218TIP3 H245278 0.669 8.766 22.305 -0.4286 0.7090 -2.3108 30219TIP3 OH245279 2.098 6.789 19.869 0.0725 -0.8626 -0.1548 30219TIP3 H145280 2.005 6.796 19.848 -0.0025 -1.0399 0.1093 30219TIP3 H245281 2.103 6.814 19.962 0.2087 -1.3862 -0.0175 30220TIP3 OH245282 7.636 0.783 20.842 -0.1710 0.0132 0.2613 30220TIP3 H145283 7.657 0.810 20.752 -0.7968 1.4431 0.5148 30220TIP3 H245284 7.634 0.865 20.891 -1.9270 -0.5054 1.1420 30221TIP3 OH245285 5.717 1.258 1.885 0.6622 0.3348 -0.2484 30221TIP3 H145286 5.629 1.228 1.909 0.8893 -0.3032 -0.2055 30221TIP3 H245287 5.754 1.186 1.833 1.2224 0.5282 -0.1248 30222TIP3 OH245288 3.462 8.359 1.650 0.3812 0.0871 0.2526 30222TIP3 H145289 3.543 8.318 1.681 1.9941 1.7688 -1.4627 30222TIP3 H245290 3.457 8.335 1.557 -0.7143 0.5693 0.1760 30223TIP3 OH245291 0.821 5.261 3.187 0.5562 -0.5680 0.1258 30223TIP3 H145292 0.856 5.313 3.114 0.3942 0.1225 0.5323 30223TIP3 H245293 0.868 5.293 3.264 0.9148 -1.4771 0.2918 30224TIP3 OH245294 9.018 11.509 3.102 -0.5997 0.4153 -0.6815 30224TIP3 H145295 9.066 11.591 3.090 1.4827 -0.7191 -0.6791 30224TIP3 H245296 9.052 11.452 3.033 -0.9258 -0.8819 0.2037 30225TIP3 OH245297 4.697 6.794 0.882 -0.1715 0.1084 -0.0885 30225TIP3 H145298 4.602 6.800 0.882 -0.1787 1.6989 2.8975 30225TIP3 H245299 4.726 6.868 0.935 2.6546 -1.1722 0.3291 30226TIP3 OH245300 0.096 0.040 2.135 -0.2198 -0.0174 0.2051 30226TIP3 H145301 0.151 -0.009 2.196 -0.9127 1.0881 1.7707 30226TIP3 H245302 0.041 0.096 2.191 0.3954 2.4101 -1.4489 30227TIP3 OH245303 11.341 11.502 2.174 -0.2703 -0.2343 0.3218 30227TIP3 H145304 11.398 11.467 2.242 -0.7283 0.4082 1.0521 30227TIP3 H245305 11.269 11.543 2.222 -2.3539 -2.5908 -0.5428 30228TIP3 OH245306 4.154 5.738 1.176 -0.1161 0.4505 0.3615 30228TIP3 H145307 4.108 5.822 1.173 -0.0761 0.4434 -0.4303 30228TIP3 H245308 4.113 5.686 1.108 -0.3652 -0.3027 1.0673 30229TIP3 OH245309 11.036 2.788 1.952 -0.1785 0.5302 -0.6810 30229TIP3 H145310 11.011 2.767 1.863 0.6182 0.3697 -0.8791 30229TIP3 H245311 10.962 2.759 2.006 0.1878 -1.3502 -1.1004 30230TIP3 OH245312 9.076 2.041 1.283 -0.0230 0.0324 0.0267 30230TIP3 H145313 9.023 2.044 1.362 -0.6186 -1.3196 -0.2846 30230TIP3 H245314 9.109 2.130 1.272 -1.1456 0.5885 0.9715 30231TIP3 OH245315 4.114 8.952 0.924 -0.3249 -0.0596 -0.2949 30231TIP3 H145316 4.069 8.894 0.863 -1.0093 1.2128 -1.0278 30231TIP3 H245317 4.107 9.039 0.885 -1.6984 0.9892 2.0382 30232TIP3 OH245318 0.353 8.528 1.634 0.1064 0.1801 -0.2977 30232TIP3 H145319 0.285 8.467 1.661 0.6475 -0.5775 -0.6068 30232TIP3 H245320 0.425 8.472 1.604 0.1867 0.9689 -1.6530 30233TIP3 OH245321 6.256 7.459 3.291 -0.1364 0.4930 0.5972 30233TIP3 H145322 6.170 7.430 3.262 -0.4915 0.6343 1.4781 30233TIP3 H245323 6.317 7.424 3.226 -0.8136 0.0226 0.2073 30234TIP3 OH245324 7.656 2.724 3.942 0.3109 -0.3169 0.1591 30234TIP3 H145325 7.666 2.659 4.012 2.5721 -0.9738 -0.6873 30234TIP3 H245326 7.744 2.756 3.925 -0.5843 2.1337 -0.3009 30235TIP3 OH245327 2.252 5.444 0.439 -0.2515 0.4637 0.2237 30235TIP3 H145328 2.258 5.508 0.368 -0.8176 0.0744 -0.1937 30235TIP3 H245329 2.162 5.412 0.434 -0.1142 -0.0216 0.7266 30236TIP3 OH245330 6.836 11.341 0.283 0.1708 -0.6091 0.1979 30236TIP3 H145331 6.773 11.409 0.307 0.5399 0.1535 -0.9249 30236TIP3 H245332 6.804 11.307 0.200 0.2561 -1.4863 0.5180 30237TIP3 OH245333 2.306 3.232 0.991 -0.2491 0.2124 0.5932 30237TIP3 H145334 2.353 3.311 1.017 -1.5571 1.5496 -0.9206 30237TIP3 H245335 2.216 3.261 0.974 -0.8656 -1.6713 0.3603 30238TIP3 OH245336 5.955 5.735 20.731 0.2499 -0.2700 -0.3004 30238TIP3 H145337 5.951 5.682 20.811 -1.2401 0.1464 -0.0715 30238TIP3 H245338 5.865 5.766 20.718 0.2184 -1.0700 -2.6481 30239TIP3 OH245339 10.429 6.344 20.430 0.0909 0.1548 -0.2343 30239TIP3 H145340 10.448 6.385 20.345 0.7422 1.3512 0.4573 30239TIP3 H245341 10.510 6.356 20.480 0.2280 -1.8306 0.0824 30240TIP3 OH245342 6.894 5.312 20.345 -0.4121 -1.1577 -0.6090 30240TIP3 H145343 6.809 5.356 20.345 -0.5932 -1.5099 -0.7116 30240TIP3 H245344 6.882 5.235 20.290 -0.4699 -2.0740 0.6467 30241TIP3 OH245345 0.604 7.744 1.321 -0.1614 0.4825 -0.0685 30241TIP3 H145346 0.639 7.719 1.236 -0.2974 -1.0449 0.2964 30241TIP3 H245347 0.680 7.776 1.370 -0.1801 1.9210 -0.9210 30242TIP3 OH245348 7.392 7.625 2.350 0.2357 0.4356 -0.4016 30242TIP3 H145349 7.411 7.667 2.433 -0.6821 1.8838 -0.8930 30242TIP3 H245350 7.466 7.647 2.294 1.1904 -1.1023 0.1779 30243TIP3 OH245351 2.772 6.225 20.233 -0.1809 -0.0701 -0.6144 30243TIP3 H145352 2.751 6.317 20.251 -0.4632 0.0486 -1.4789 30243TIP3 H245353 2.862 6.227 20.202 -0.6429 0.1214 -2.0248 30244TIP3 OH245354 11.227 11.115 21.066 0.0879 -0.1060 0.2535 30244TIP3 H145355 11.181 11.075 21.139 -0.5795 -0.1265 -0.1665 30244TIP3 H245356 11.233 11.046 21.000 0.0257 0.1201 0.0080 30245TIP3 OH245357 8.442 8.996 22.235 0.1695 -0.0533 -0.3921 30245TIP3 H145358 8.505 9.069 22.237 -0.1045 0.2177 -1.1741 30245TIP3 H245359 8.362 9.035 22.200 -0.1725 -0.5990 -0.2227 30246TIP3 OH245360 1.718 9.439 2.556 -0.1832 -0.1472 0.3480 30246TIP3 H145361 1.801 9.431 2.509 0.2402 1.8730 0.6458 30246TIP3 H245362 1.743 9.451 2.648 -0.8278 -0.0904 0.5224 30247TIP3 OH245363 5.241 10.989 1.875 0.3733 -0.1808 -0.2765 30247TIP3 H145364 5.258 11.065 1.819 -0.1536 -0.9517 -1.5044 30247TIP3 H245365 5.202 11.027 1.954 -0.2563 0.7954 -1.0349 30248TIP3 OH245366 4.561 8.090 0.379 0.2946 -0.3966 -0.3803 30248TIP3 H145367 4.505 8.155 0.421 -0.2217 -0.1812 -1.3736 30248TIP3 H245368 4.647 8.133 0.373 -0.6164 1.3263 -3.3665 30249TIP3 OH245369 6.173 2.793 20.016 0.0957 0.2623 -0.9817 30249TIP3 H145370 6.123 2.785 20.097 1.6922 3.5240 0.5471 30249TIP3 H245371 6.255 2.746 20.034 0.2937 0.6624 -0.8192 30250TIP3 OH245372 4.954 8.383 20.557 0.4319 -0.2518 0.0676 30250TIP3 H145373 4.930 8.305 20.506 0.2246 -0.1487 0.0073 30250TIP3 H245374 4.951 8.454 20.493 1.3492 -0.3075 -0.0465 30251TIP3 OH245375 8.970 8.797 20.568 -0.4659 -0.0015 -0.1183 30251TIP3 H145376 8.995 8.873 20.516 1.0931 -0.2723 0.1820 30251TIP3 H245377 9.008 8.814 20.654 -1.4057 -0.4352 0.3980 30252TIP3 OH245378 6.462 8.337 22.015 -0.0899 -0.3058 0.0228 30252TIP3 H145379 6.551 8.302 22.006 -0.2784 -1.1319 1.1379 30252TIP3 H245380 6.460 8.412 21.956 1.4632 -0.0676 0.2236 30253TIP3 OH245381 3.392 8.555 0.454 0.0294 -0.0670 -0.0503 30253TIP3 H145382 3.423 8.642 0.428 0.3256 -0.1579 -0.0043 30253TIP3 H245383 3.433 8.496 0.390 -0.6863 -0.1094 -0.4834 30254TIP3 OH245384 6.574 6.114 3.243 0.4600 -0.3179 -0.3540 30254TIP3 H145385 6.629 6.182 3.205 0.6046 -1.2795 -1.9106 30254TIP3 H245386 6.582 6.039 3.185 -0.4068 -1.3947 0.8287 30255TIP3 OH245387 3.285 9.535 3.267 -0.6314 -0.1718 -0.0797 30255TIP3 H145388 3.372 9.541 3.306 -1.2977 -0.4118 1.5456 30255TIP3 H245389 3.263 9.441 3.272 -1.8099 0.1365 1.5499 30256TIP3 OH245390 9.802 3.569 21.118 -0.0556 -0.4948 0.3455 30256TIP3 H145391 9.883 3.531 21.081 0.4319 0.3305 0.5464 30256TIP3 H245392 9.826 3.658 21.142 -1.1556 -0.1013 0.0208 30257TIP3 OH245393 1.400 6.133 3.448 -0.0151 0.2954 0.1186 30257TIP3 H145394 1.484 6.127 3.494 -0.1631 -1.2485 0.2437 30257TIP3 H245395 1.340 6.078 3.500 -1.0357 1.1471 -0.1171 30258TIP3 OH245396 2.185 8.408 1.438 0.8400 0.4751 -0.3082 30258TIP3 H145397 2.101 8.379 1.402 0.4535 0.6969 0.3973 30258TIP3 H245398 2.249 8.346 1.404 -0.0377 -1.7082 1.7253 30259TIP3 OH245399 4.606 4.606 1.603 0.4429 -0.5129 0.0680 30259TIP3 H145400 4.584 4.671 1.670 0.3966 1.2082 -1.5169 30259TIP3 H245401 4.685 4.641 1.561 0.8014 -1.8428 -0.4271 30260TIP3 OH245402 1.408 9.019 21.570 0.1680 0.5279 0.0810 30260TIP3 H145403 1.446 9.098 21.530 0.0588 1.9093 2.5550 30260TIP3 H245404 1.329 9.049 21.613 -0.0973 -1.0347 0.7586 30261TIP3 OH245405 5.639 11.473 0.225 0.0087 -0.5196 0.1943 30261TIP3 H145406 5.627 11.488 0.319 -1.1044 1.0137 -0.1444 30261TIP3 H245407 5.562 11.423 0.199 -0.9296 1.1038 -0.2888 30262TIP3 OH245408 10.254 5.646 20.896 0.4332 0.0331 -0.7616 30262TIP3 H145409 10.173 5.684 20.864 -1.1898 -1.8735 0.7910 30262TIP3 H245410 10.290 5.712 20.955 0.4889 1.2379 -2.1056 30263TIP3 OH245411 11.542 4.032 22.400 -0.3765 0.1181 0.4551 30263TIP3 H145412 11.461 4.004 22.357 -1.1191 0.9264 1.2862 30263TIP3 H245413 11.548 4.125 22.380 -0.4774 0.4021 1.6872 30264TIP3 OH245414 0.760 7.394 21.776 0.1061 0.0375 0.3620 30264TIP3 H145415 0.762 7.449 21.854 1.6796 -0.8563 1.0170 30264TIP3 H245416 0.844 7.348 21.777 0.1877 0.0184 -1.8955 30265TIP3 OH245417 11.235 8.738 20.860 0.8378 0.0110 -0.1560 30265TIP3 H145418 11.264 8.660 20.907 1.4532 -0.7053 -1.6541 30265TIP3 H245419 11.311 8.766 20.810 0.3826 1.1008 -0.2692 30266TIP3 OH245420 3.979 7.344 0.622 -0.2877 -0.3926 0.6008 30266TIP3 H145421 4.010 7.402 0.553 -2.0785 0.9829 0.8794 30266TIP3 H245422 4.043 7.356 0.693 -0.4909 1.0885 0.5686 30267TIP3 OH245423 2.221 2.900 2.218 -0.4393 -0.2102 -0.4475 30267TIP3 H145424 2.127 2.890 2.202 -0.3977 -1.8324 0.0871 30267TIP3 H245425 2.246 2.977 2.168 -1.6851 -0.8861 -2.2295 30268TIP3 OH245426 5.962 7.409 20.226 0.0189 -0.0811 0.0808 30268TIP3 H145427 6.018 7.422 20.302 0.9060 -1.4226 -0.3143 30268TIP3 H245428 5.944 7.315 20.224 -1.4449 0.1839 -0.3689 30269TIP3 OH245429 4.903 8.891 21.370 -0.5336 -0.2464 -0.3930 30269TIP3 H145430 4.807 8.886 21.376 -0.5617 -0.1759 -0.7882 30269TIP3 H245431 4.924 8.977 21.407 -0.5562 -0.5704 0.4054 30270TIP3 OH245432 2.623 4.485 1.923 0.2225 0.4122 -0.0865 30270TIP3 H145433 2.535 4.457 1.947 -0.3070 3.4145 2.0567 30270TIP3 H245434 2.610 4.550 1.854 0.6093 1.4903 0.8173 30271TIP3 OH245435 8.762 0.613 22.108 -0.4260 -0.1513 -0.6108 30271TIP3 H145436 8.847 0.584 22.141 -0.0223 1.0084 -0.5853 30271TIP3 H245437 8.744 0.555 22.034 1.0046 0.3972 -1.4340 30272TIP3 OH245438 10.760 5.254 2.686 0.1303 0.3268 -0.8423 30272TIP3 H145439 10.853 5.273 2.679 0.8552 -0.9970 3.0926 30272TIP3 H245440 10.719 5.340 2.696 1.0780 0.8153 -1.0726 30273TIP3 OH245441 4.456 1.553 1.772 0.3828 0.4238 0.1750 30273TIP3 H145442 4.450 1.567 1.866 -0.5465 0.4201 0.1218 30273TIP3 H245443 4.526 1.488 1.762 -2.0217 -2.5669 1.1849 30274TIP3 OH245444 3.048 6.063 21.252 0.3561 -0.1207 0.4859 30274TIP3 H145445 3.034 6.149 21.211 1.1103 -0.6221 -0.8800 30274TIP3 H245446 3.020 6.000 21.186 2.6461 -0.9816 0.2256 30275TIP3 OH245447 0.856 2.767 3.337 -0.6726 -0.6692 0.0921 30275TIP3 H145448 0.884 2.730 3.253 -0.9978 -1.7064 0.4197 30275TIP3 H245449 0.935 2.808 3.372 -0.9908 1.5750 -1.5991 30276TIP3 OH245450 9.421 2.319 19.728 0.7336 -0.0125 0.3143 30276TIP3 H145451 9.473 2.400 19.722 0.3993 0.1734 -0.0880 30276TIP3 H245452 9.342 2.337 19.677 -0.0608 -0.0409 1.4930 30277TIP3 OH245453 3.548 7.981 3.856 -0.5424 -0.5284 0.2766 30277TIP3 H145454 3.474 8.014 3.805 -0.2916 -2.4928 -1.4850 30277TIP3 H245455 3.508 7.938 3.931 -1.1427 -0.8156 -0.2000 30278TIP3 OH245456 10.696 4.072 19.931 -0.1922 0.3506 0.5260 30278TIP3 H145457 10.716 3.995 19.985 0.7262 1.0696 1.2360 30278TIP3 H245458 10.769 4.131 19.945 -0.5958 1.1227 -0.4837 30279TIP3 OH245459 11.244 6.515 0.708 -0.3323 -0.2139 0.0107 30279TIP3 H145460 11.278 6.437 0.664 -2.4014 -0.7248 -0.8076 30279TIP3 H245461 11.314 6.580 0.700 0.8027 -1.4841 -0.7314 30280TIP3 OH245462 0.655 3.588 21.652 -0.2176 0.0417 -0.3047 30280TIP3 H145463 0.732 3.643 21.667 0.2099 -0.7803 0.6227 30280TIP3 H245464 0.615 3.623 21.573 0.7213 0.9193 -0.4018 30281TIP3 OH245465 10.906 7.054 19.471 -0.2217 0.5183 -0.5398 30281TIP3 H145466 10.839 6.986 19.478 1.3457 -0.9694 0.9265 30281TIP3 H245467 10.861 7.135 19.497 -1.4246 -0.4352 0.4468 30282TIP3 OH245468 3.891 4.784 3.500 0.0716 0.1157 0.6348 30282TIP3 H145469 3.883 4.695 3.535 -2.5476 0.2045 0.4506 30282TIP3 H245470 3.810 4.797 3.450 2.0167 1.3182 -2.4721 30283TIP3 OH245471 7.873 8.824 21.780 -0.3294 -0.7791 0.1122 30283TIP3 H145472 7.883 8.734 21.750 0.4648 -1.0495 1.1441 30283TIP3 H245473 7.962 8.854 21.797 -0.6444 -0.0705 0.5651 30284TIP3 OH245474 3.693 3.492 2.169 0.5452 0.0043 -0.0222 30284TIP3 H145475 3.722 3.551 2.099 1.4252 -1.3340 -0.8484 30284TIP3 H245476 3.746 3.517 2.245 -1.2714 2.2806 0.6036 30285TIP3 OH245477 10.953 7.118 0.693 -0.2725 -0.5061 0.3487 30285TIP3 H145478 11.029 7.165 0.728 -0.6136 -1.2206 2.1712 30285TIP3 H245479 10.985 7.029 0.677 -1.0188 -1.2045 2.4736 30286TIP3 OH245480 11.166 6.962 1.418 0.5265 0.1032 -0.3945 30286TIP3 H145481 11.103 7.029 1.388 2.1193 1.3565 -1.0865 30286TIP3 H245482 11.178 6.906 1.341 -0.9514 -1.1705 0.2415 30287TIP3 OH245483 4.264 3.118 3.497 -0.3297 0.4466 0.2023 30287TIP3 H145484 4.185 3.067 3.511 -0.7166 1.3861 1.6417 30287TIP3 H245485 4.244 3.174 3.421 0.1358 -1.5054 -1.4488 30288TIP3 OH245486 5.307 2.182 3.560 -0.8164 0.7768 -0.0221 30288TIP3 H145487 5.345 2.113 3.615 -0.4749 0.1848 -0.9699 30288TIP3 H245488 5.236 2.217 3.612 -0.6834 0.0332 0.6875 30289TIP3 OH245489 8.083 0.852 0.182 0.1510 0.5942 -0.1131 30289TIP3 H145490 8.081 0.834 0.088 -2.5204 0.8756 -0.1835 30289TIP3 H245491 8.100 0.767 0.222 2.6758 0.6941 -0.8277 30290TIP3 OH245492 10.972 10.321 21.590 -0.7098 0.3214 -0.1270 30290TIP3 H145493 10.897 10.379 21.578 -0.4528 0.3756 -1.6417 30290TIP3 H245494 11.036 10.374 21.638 -1.1515 0.7057 0.0418 30291TIP3 OH245495 10.355 9.236 3.758 -0.1240 0.7343 -0.6953 30291TIP3 H145496 10.419 9.171 3.786 -2.2424 -1.3842 -0.4417 30291TIP3 H245497 10.403 9.319 3.759 1.6927 -0.1381 2.8934 30292TIP3 OH245498 1.768 5.244 0.394 -1.1946 0.0634 0.3097 30292TIP3 H145499 1.684 5.275 0.427 -0.3900 0.9475 1.6484 30292TIP3 H245500 1.781 5.159 0.437 -1.5823 -0.2800 -0.2374 30293TIP3 OH245501 0.089 2.270 0.171 0.4711 -0.1631 0.0492 30293TIP3 H145502 0.180 2.250 0.146 0.2883 -2.4558 0.9954 30293TIP3 H245503 0.037 2.205 0.124 -0.7932 1.4540 -0.8927 30294TIP3 OH245504 3.066 11.421 0.719 -0.4426 -0.8236 -0.0224 30294TIP3 H145505 3.070 11.513 0.744 0.4716 -0.6104 -0.8836 30294TIP3 H245506 3.156 11.391 0.725 -0.2529 -0.8926 -2.4585 30295TIP3 OH245507 4.585 7.775 0.455 0.3227 0.4947 -0.2159 30295TIP3 H145508 4.496 7.810 0.457 0.4262 0.7526 0.3132 30295TIP3 H245509 4.634 7.839 0.404 0.2237 0.4050 -0.4221 30296TIP3 OH245510 10.152 10.793 0.878 -0.0740 0.7088 0.6708 30296TIP3 H145511 10.065 10.827 0.853 -0.1925 0.1277 0.2592 30296TIP3 H245512 10.173 10.731 0.809 -0.7052 -1.5014 2.3662 30297TIP3 OH245513 -0.008 5.982 2.248 0.0645 -0.5903 0.2007 30297TIP3 H145514 0.037 5.944 2.323 -0.9736 -0.4679 0.9150 30297TIP3 H245515 -0.020 5.910 2.187 -3.1345 -1.9164 2.1136 30298TIP3 OH245516 2.052 11.589 2.191 -0.2055 0.0298 0.4272 30298TIP3 H145517 1.981 11.525 2.195 -1.3592 0.9475 -2.6552 30298TIP3 H245518 2.050 11.622 2.101 2.7695 1.6898 0.8330 30299TIP3 OH245519 5.486 0.861 2.612 -0.1075 0.6419 0.1845 30299TIP3 H145520 5.392 0.857 2.596 -0.3265 0.7833 1.3359 30299TIP3 H245521 5.503 0.791 2.675 0.4736 0.9331 0.3572 30300TIP3 OH245522 4.654 10.945 21.630 -0.3610 0.9644 0.0416 30300TIP3 H145523 4.687 10.910 21.713 0.4369 -0.2249 -0.7257 30300TIP3 H245524 4.731 10.945 21.573 -0.9946 1.3202 -0.8271 30301TIP3 OH245525 9.789 0.912 2.656 0.1275 0.0043 0.0125 30301TIP3 H145526 9.696 0.921 2.636 0.6675 -0.1586 -3.0596 30301TIP3 H245527 9.800 0.958 2.739 -2.4150 1.4121 -0.3232 30302TIP3 OH245528 11.566 8.755 2.474 -0.1342 0.7581 0.2351 30302TIP3 H145529 11.558 8.712 2.559 1.0234 1.4833 0.7367 30302TIP3 H245530 11.573 8.683 2.411 1.2779 0.1721 1.0058 30303TIP3 OH245531 6.069 9.674 3.102 0.5341 -0.0601 -0.1155 30303TIP3 H145532 6.004 9.604 3.105 0.8837 -0.3413 1.3343 30303TIP3 H245533 6.018 9.752 3.077 0.0130 -0.6634 -0.9898 30304TIP3 OH245534 1.328 1.931 0.762 0.0959 -0.4298 0.1275 30304TIP3 H145535 1.337 2.026 0.764 1.7268 -0.5394 -0.4904 30304TIP3 H245536 1.405 1.898 0.808 -0.5515 -1.4644 0.5195 30305TIP3 OH245537 10.272 1.915 3.567 -0.4795 -0.1911 0.5546 30305TIP3 H145538 10.324 1.971 3.624 -1.5568 1.6559 -0.1776 30305TIP3 H245539 10.186 1.911 3.609 -1.8790 2.7212 -1.6871 30306TIP3 OH245540 3.671 5.065 2.418 0.0087 -0.2276 -0.2908 30306TIP3 H145541 3.693 5.146 2.464 -0.1635 -0.9326 1.0950 30306TIP3 H245542 3.756 5.024 2.400 0.0479 -0.2913 0.0425 30307TIP3 OH245543 9.466 2.514 22.362 0.1696 -0.2605 -0.3736 30307TIP3 H145544 9.534 2.469 22.412 -0.0308 -1.2358 -0.9478 30307TIP3 H245545 9.511 2.588 22.321 0.3580 0.4963 1.1356 30308TIP3 OH245546 6.068 4.488 20.150 -0.0208 0.1982 -0.1814 30308TIP3 H145547 6.135 4.551 20.122 0.0453 -0.5164 -1.7210 30308TIP3 H245548 6.076 4.415 20.089 -0.8962 -0.7953 0.8310 30309TIP3 OH245549 9.269 6.526 1.697 0.4305 0.4127 0.4645 30309TIP3 H145550 9.357 6.495 1.714 0.6007 -0.1027 -1.1783 30309TIP3 H245551 9.245 6.486 1.613 -1.8665 -0.5229 1.4836 30310TIP3 OH245552 8.897 8.224 1.602 0.7284 0.0771 0.6023 30310TIP3 H145553 8.895 8.129 1.586 1.0874 0.0331 0.8003 30310TIP3 H245554 8.813 8.255 1.571 1.1054 -0.1145 -0.6505 30311TIP3 OH245555 0.171 8.535 1.307 -0.0911 0.5721 -0.1075 30311TIP3 H145556 0.163 8.468 1.375 0.0678 -1.3143 -1.8487 30311TIP3 H245557 0.256 8.516 1.266 0.2793 2.3065 -0.1991 30312TIP3 OH245558 1.812 2.296 18.988 0.1553 -0.2400 0.8561 30312TIP3 H145559 1.816 2.209 18.948 1.2968 0.8407 -1.6221 30312TIP3 H245560 1.903 2.325 18.989 -0.4478 1.9637 -0.9729 30313TIP3 OH245561 2.822 9.918 0.169 -0.1371 0.4196 0.0673 30313TIP3 H145562 2.909 9.892 0.201 -0.0214 0.6568 -0.0521 30313TIP3 H245563 2.761 9.883 0.233 0.1451 1.8720 1.1706 30314TIP3 OH245564 10.597 10.369 0.668 0.1659 -0.2248 0.3423 30314TIP3 H145565 10.664 10.438 0.674 1.1044 -1.0611 -0.3042 30314TIP3 H245566 10.629 10.300 0.726 0.6250 -1.2372 -1.0857 30315TIP3 OH245567 9.777 1.599 3.795 -0.3795 0.6146 0.3713 30315TIP3 H145568 9.867 1.615 3.767 -0.1302 -1.5940 -0.3475 30315TIP3 H245569 9.785 1.539 3.869 -1.2560 -0.2483 -0.2090 30316TIP3 OH245570 10.945 5.211 21.714 0.6069 0.4032 0.1057 30316TIP3 H145571 10.860 5.168 21.721 1.3092 -0.9862 0.4631 30316TIP3 H245572 10.976 5.189 21.627 0.6682 0.7864 0.0315 30317TIP3 OH245573 9.871 8.440 3.284 0.0081 -0.0420 -0.1785 30317TIP3 H145574 9.798 8.489 3.323 -0.7561 -0.7803 -0.6252 30317TIP3 H245575 9.924 8.411 3.358 0.5446 1.5397 0.0861 30318TIP3 OH245576 10.044 5.444 1.090 -0.1226 0.3220 -0.2979 30318TIP3 H145577 10.060 5.530 1.053 -0.5227 0.0747 -1.0641 30318TIP3 H245578 10.003 5.394 1.019 -0.5463 -0.2778 0.3521 30319TIP3 OH245579 9.844 7.818 1.045 0.0399 0.1498 0.0012 30319TIP3 H145580 9.855 7.730 1.009 -1.6513 0.1834 -0.6982 30319TIP3 H245581 9.897 7.875 0.989 -0.5620 -0.1554 -0.9083 30320TIP3 OH245582 3.312 8.975 21.108 -0.2499 -0.1055 -0.5126 30320TIP3 H145583 3.248 8.982 21.179 -0.1753 0.1836 -0.4733 30320TIP3 H245584 3.344 8.885 21.114 0.1399 0.0642 0.1559 30321TIP3 OH245585 0.689 9.922 3.263 -0.3426 0.4636 0.1983 30321TIP3 H145586 0.709 9.945 3.354 0.1960 3.4143 -0.5338 30321TIP3 H245587 0.774 9.927 3.218 -0.7674 0.2187 -0.6503 30322TIP3 OH245588 6.972 8.862 3.424 -0.1861 0.5480 -0.0107 30322TIP3 H145589 6.979 8.903 3.338 1.0362 0.8588 0.2224 30322TIP3 H245590 7.040 8.794 3.425 -1.6275 -0.9645 -0.0817 30323TIP3 OH245591 4.814 8.257 2.999 0.3409 -0.3771 -0.1369 30323TIP3 H145592 4.829 8.272 2.906 0.8062 -0.5496 -0.0909 30323TIP3 H245593 4.898 8.276 3.040 0.1716 -0.4231 0.2365 30324TIP3 OH245594 5.038 2.537 19.604 -0.4324 0.0817 0.2764 30324TIP3 H145595 5.111 2.509 19.659 0.4831 1.7742 -0.0125 30324TIP3 H245596 5.070 2.526 19.514 -0.7922 0.1868 0.1335 30325TIP3 OH245597 8.413 10.899 21.710 -0.2985 0.5942 -0.1637 30325TIP3 H145598 8.322 10.904 21.680 -0.9133 2.8105 1.7627 30325TIP3 H245599 8.446 10.988 21.700 1.7031 -0.1729 -0.8294 30326TIP3 OH245600 0.603 9.193 0.897 -0.4508 0.3247 -0.0370 30326TIP3 H145601 0.551 9.212 0.819 -0.5373 1.9907 0.3959 30326TIP3 H245602 0.693 9.206 0.870 -0.5341 1.9308 0.3802 30327TIP3 OH245603 7.934 5.783 22.432 -0.3248 0.1231 0.2520 30327TIP3 H145604 7.940 5.784 22.528 0.3276 -0.4317 0.2185 30327TIP3 H245605 7.864 5.720 22.413 -1.0600 0.8812 0.3836 30328TIP3 OH245606 5.944 9.524 2.261 0.3314 0.2187 0.0794 30328TIP3 H145607 5.995 9.604 2.246 0.8064 0.1011 0.9810 30328TIP3 H245608 5.857 9.545 2.227 0.6909 0.7961 -0.5266 30329TIP3 OH245609 2.428 4.878 1.510 -0.0299 0.1581 0.4553 30329TIP3 H145610 2.359 4.812 1.512 -0.2517 0.3771 0.1416 30329TIP3 H245611 2.420 4.918 1.424 -2.1712 3.0208 1.8298 30330TIP3 OH245612 5.588 7.977 1.015 0.3820 0.1878 0.5243 30330TIP3 H145613 5.675 8.014 1.032 -0.4713 1.2336 3.0497 30330TIP3 H245614 5.541 8.047 0.969 -0.0512 0.8781 1.9524 30331TIP3 OH245615 6.849 3.403 20.574 -0.0483 -0.4249 0.1325 30331TIP3 H145616 6.848 3.313 20.608 0.3993 -0.3072 0.4557 30331TIP3 H245617 6.812 3.395 20.486 2.1740 -1.3308 -0.7984 30332TIP3 OH245618 2.600 8.631 3.909 -0.5163 0.5793 -0.2811 30332TIP3 H145619 2.524 8.626 3.852 0.6454 -0.2380 -1.8299 30332TIP3 H245620 2.666 8.576 3.867 1.1591 1.7662 0.6566 30333TIP3 OH245621 0.797 4.445 0.832 -0.3263 0.4091 -0.1190 30333TIP3 H145622 0.819 4.352 0.824 1.4135 0.8013 -0.4056 30333TIP3 H245623 0.873 4.484 0.876 -0.8313 1.7611 -0.3860 30334TIP3 OH245624 1.244 0.024 3.831 0.4744 0.0828 0.4392 30334TIP3 H145625 1.277 0.022 3.921 -1.4054 -2.4130 1.2003 30334TIP3 H245626 1.294 -0.043 3.785 -0.4610 -0.6114 0.4088 30335TIP3 OH245627 10.657 10.995 2.673 -0.5066 0.2972 0.4375 30335TIP3 H145628 10.726 10.929 2.666 -0.0644 0.6329 1.4121 30335TIP3 H245629 10.675 11.040 2.756 -1.8814 0.4055 0.7066 30336TIP3 OH245630 4.100 6.456 2.993 0.5136 -0.2945 -0.1621 30336TIP3 H145631 4.128 6.366 2.981 -2.3495 -1.0562 -2.2320 30336TIP3 H245632 4.121 6.499 2.909 0.5578 0.5793 0.2869 30337TIP3 OH245633 3.055 8.396 1.070 -0.2601 0.3431 0.1539 30337TIP3 H145634 3.025 8.427 0.985 2.5523 1.1514 -0.6382 30337TIP3 H245635 2.997 8.323 1.091 -1.3469 0.4533 -2.1851 30338TIP3 OH245636 7.017 2.023 3.107 -0.3931 -0.0789 -0.5365 30338TIP3 H145637 7.110 2.046 3.104 -0.4208 0.0771 -0.2555 30338TIP3 H245638 6.990 2.043 3.197 -0.2359 -1.9358 -0.0331 30339TIP3 OH245639 1.570 6.959 0.297 0.1996 -0.1906 -0.5802 30339TIP3 H145640 1.651 6.971 0.249 0.9174 1.4003 0.9123 30339TIP3 H245641 1.507 6.929 0.231 1.4253 0.6908 -2.2244 30340TIP3 OH245642 2.542 11.415 19.257 -0.3835 -0.3429 0.2102 30340TIP3 H145643 2.597 11.337 19.265 -1.3869 -1.0831 0.0317 30340TIP3 H245644 2.498 11.405 19.173 0.3051 0.9745 -0.3338 30341TIP3 OH245645 3.776 7.542 3.960 0.0429 -0.2717 0.1436 30341TIP3 H145646 3.828 7.507 4.031 1.4498 0.2255 -0.5990 30341TIP3 H245647 3.736 7.465 3.919 -0.5770 -0.5795 1.2757 30342TIP3 OH245648 1.965 5.005 21.517 -0.2585 -0.2038 0.4225 30342TIP3 H145649 1.933 5.079 21.568 0.0123 1.2517 -1.3980 30342TIP3 H245650 1.944 4.928 21.570 1.2492 1.2259 3.3388 30343TIP3 OH245651 2.612 10.685 2.567 -0.1907 -0.0132 -0.0663 30343TIP3 H145652 2.653 10.663 2.650 1.7391 -0.7820 -1.1598 30343TIP3 H245653 2.545 10.618 2.554 -0.7814 0.3472 1.0285 30344TIP3 OH245654 4.214 7.753 1.042 0.1095 -0.1639 -0.1567 30344TIP3 H145655 4.184 7.812 0.973 -1.1160 0.2911 0.7389 30344TIP3 H245656 4.147 7.685 1.046 -0.6684 0.6314 1.5749 30345TIP3 OH245657 4.186 11.548 19.262 -0.1409 0.0594 0.0416 30345TIP3 H145658 4.163 11.457 19.240 0.6619 -0.2754 0.5696 30345TIP3 H245659 4.258 11.569 19.203 2.1491 -0.9000 2.2886 30346TIP3 OH245660 4.116 -0.004 3.566 -0.3363 0.2465 0.1953 30346TIP3 H145661 4.194 0.031 3.608 -0.0394 -0.5514 0.3303 30346TIP3 H245662 4.056 -0.024 3.638 -0.6941 0.9120 0.0885 30347TIP3 OH245663 3.251 6.868 4.008 0.3424 -0.6018 -0.0886 30347TIP3 H145664 3.311 6.808 4.054 0.4077 -0.2126 0.3359 30347TIP3 H245665 3.183 6.888 4.072 -1.1407 -2.2707 -1.0432 30348TIP3 OH245666 0.427 3.452 0.110 0.3268 -0.2778 -0.1676 30348TIP3 H145667 0.487 3.522 0.134 0.7602 -0.1079 -1.6150 30348TIP3 H245668 0.347 3.471 0.160 1.0408 0.2116 0.8165 30349TIP3 OH245669 1.463 9.314 19.271 0.1065 0.3392 -0.4575 30349TIP3 H145670 1.526 9.265 19.219 -0.8988 0.3168 -1.7133 30349TIP3 H245671 1.378 9.295 19.230 -0.6316 0.8923 0.7634 30350TIP3 OH245672 10.783 11.335 1.781 -0.2626 0.3134 0.1711 30350TIP3 H145673 10.739 11.419 1.795 -0.3076 -0.0058 2.2537 30350TIP3 H245674 10.863 11.342 1.833 0.1690 -0.6221 -0.3533 30351TIP3 OH245675 4.160 1.221 21.857 0.4921 0.4197 0.3261 30351TIP3 H145676 4.115 1.256 21.934 -0.5848 -0.1822 -0.0153 30351TIP3 H245677 4.093 1.173 21.809 1.3074 0.2115 -0.6460 30352TIP3 OH245678 0.495 2.284 21.397 0.6697 0.3534 -0.3500 30352TIP3 H145679 0.554 2.276 21.472 -0.0528 0.1590 0.1994 30352TIP3 H245680 0.531 2.224 21.332 1.9279 1.3198 -0.5904 30353TIP3 OH245681 1.051 7.973 21.975 0.0935 0.2573 -0.1272 30353TIP3 H145682 1.049 7.920 22.055 -0.3979 -1.0444 -0.9770 30353TIP3 H245683 1.134 8.022 21.981 -0.2086 0.6366 1.4374 30354TIP3 OH245684 10.951 5.534 2.076 0.2693 -0.0141 -0.7936 30354TIP3 H145685 11.042 5.525 2.048 0.1685 0.1736 -1.2015 30354TIP3 H245686 10.910 5.452 2.048 0.4788 -0.4209 0.0757 30355TIP3 OH245687 10.373 9.434 0.823 0.7584 -0.3003 0.0753 30355TIP3 H145688 10.357 9.355 0.771 -0.1445 0.5831 -1.0402 30355TIP3 H245689 10.408 9.402 0.906 -0.9729 -1.9555 0.2159 30356TIP3 OH245690 10.628 6.987 20.219 0.0821 -0.2429 0.4037 30356TIP3 H145691 10.655 7.020 20.305 0.8907 3.8238 -1.1978 30356TIP3 H245692 10.710 6.972 20.172 -0.3624 -0.8362 -0.2082 30357TIP3 OH245693 1.060 3.734 19.510 0.0638 0.3526 0.8831 30357TIP3 H145694 1.146 3.766 19.483 0.3724 -0.3634 0.9704 30357TIP3 H245695 1.015 3.810 19.545 0.6419 0.7475 0.7792 30358TIP3 OH245696 3.062 6.404 2.889 -0.3779 -0.0675 0.3434 30358TIP3 H145697 3.148 6.418 2.851 -0.8600 3.0179 0.1611 30358TIP3 H245698 3.057 6.309 2.903 2.7286 -0.4173 -0.2715 30359TIP3 OH245699 10.148 7.861 0.908 0.5132 -0.2415 0.0048 30359TIP3 H145700 10.143 7.791 0.843 -0.1094 -0.4877 0.3083 30359TIP3 H245701 10.079 7.921 0.883 1.9098 1.0039 -1.0682 30360TIP3 OH245702 5.973 9.026 3.889 -0.0656 -0.1142 -0.0712 30360TIP3 H145703 5.974 9.117 3.918 -0.0944 -0.3594 0.7256 30360TIP3 H245704 5.947 9.031 3.797 1.2558 0.7724 -0.4231 30361TIP3 OH245705 9.401 3.854 1.491 0.3881 0.2127 0.3009 30361TIP3 H145706 9.394 3.787 1.422 -0.4185 0.8866 -0.2925 30361TIP3 H245707 9.388 3.937 1.445 -0.9104 0.6403 1.3591 30362TIP3 OH245708 6.445 2.766 1.648 0.1312 -0.7472 -0.1774 30362TIP3 H145709 6.517 2.815 1.609 1.0502 -0.4055 1.8093 30362TIP3 H245710 6.384 2.750 1.576 0.1147 2.7366 -1.1016 30363TIP3 OH245711 9.650 7.465 21.446 -0.2021 0.7747 0.2067 30363TIP3 H145712 9.651 7.405 21.521 -1.2816 0.2029 -0.2068 30363TIP3 H245713 9.641 7.407 21.370 3.7134 1.0981 -0.6819 30364TIP3 OH245714 11.257 6.207 4.011 0.5204 0.7898 0.1734 30364TIP3 H145715 11.307 6.223 4.091 -0.3693 0.3306 0.8298 30364TIP3 H245716 11.250 6.112 4.006 1.0611 0.7880 -0.7678 30365TIP3 OH245717 3.697 3.757 21.049 -0.3198 -0.2756 0.2402 30365TIP3 H145718 3.698 3.853 21.041 -0.2709 -0.3829 -1.1585 30365TIP3 H245719 3.683 3.725 20.960 -0.5784 -1.5790 0.7276 30366TIP3 OH245720 11.249 5.955 0.281 0.1543 0.1393 -0.3049 30366TIP3 H145721 11.155 5.939 0.288 0.2330 0.1561 0.9508 30366TIP3 H245722 11.283 5.878 0.237 -0.4217 0.0749 -0.6514 30367TIP3 OH245723 4.518 3.531 0.973 -0.5974 0.0255 0.1897 30367TIP3 H145724 4.584 3.464 0.991 0.6708 0.8953 -0.9943 30367TIP3 H245725 4.560 3.590 0.910 -2.6998 0.3109 -1.0530 30368TIP3 OH245726 10.873 2.813 21.738 -0.2509 -0.5580 -0.0277 30368TIP3 H145727 10.802 2.800 21.802 -0.7215 0.8854 -0.2170 30368TIP3 H245728 10.862 2.904 21.709 1.6403 -0.3425 -0.1349 30369TIP3 OH245729 0.333 5.578 22.340 0.4456 0.1345 -0.2361 30369TIP3 H145730 0.355 5.595 22.248 -1.7354 -0.4998 -0.9520 30369TIP3 H245731 0.407 5.612 22.390 1.5405 0.7916 -2.2121 30370TIP3 OH245732 10.220 10.160 1.504 -0.6596 0.1702 0.3804 30370TIP3 H145733 10.183 10.115 1.579 0.7360 -0.8530 0.4890 30370TIP3 H245734 10.245 10.090 1.443 -0.7098 0.9255 -0.5369 30371TIP3 OH245735 8.217 8.151 4.497 0.3949 -0.0492 0.3217 30371TIP3 H145736 8.193 8.210 4.569 2.3179 0.7725 0.3473 30371TIP3 H245737 8.289 8.099 4.532 1.3624 0.3568 -0.9761 30372TIP3 OH245738 5.622 0.605 3.499 0.1249 -0.7867 0.4496 30372TIP3 H145739 5.598 0.694 3.525 -3.0063 -0.9607 -1.4088 30372TIP3 H245740 5.604 0.552 3.577 -1.5926 -0.2757 0.4376 30373TIP3 OH245741 4.238 8.040 1.782 -0.2901 -0.3155 -0.4249 30373TIP3 H145742 4.209 8.017 1.693 0.8281 0.3128 -0.9762 30373TIP3 H245743 4.223 8.134 1.788 -1.0428 -0.4667 0.3447 30374TIP3 OH245744 4.626 5.969 1.633 -0.1881 0.1784 -0.5482 30374TIP3 H145745 4.540 5.929 1.641 0.1260 -0.7300 -1.5260 30374TIP3 H245746 4.609 6.054 1.592 -0.7515 0.6616 0.6355 30375TIP3 OH245747 10.563 10.705 0.916 -0.1983 -0.1351 0.5233 30375TIP3 H145748 10.498 10.645 0.880 1.3452 -0.9831 -0.9988 30375TIP3 H245749 10.630 10.648 0.954 1.7119 0.4735 -1.6757 30376TIP3 OH245750 8.829 2.549 20.361 0.6002 0.3347 -0.1183 30376TIP3 H145751 8.768 2.608 20.406 1.9026 1.4483 0.2295 30376TIP3 H245752 8.773 2.479 20.327 -0.8285 1.1417 0.4807 30377TIP3 OH245753 4.067 7.129 19.243 0.2872 -0.0097 0.2904 30377TIP3 H145754 3.986 7.079 19.230 0.3361 0.4412 -2.5901 30377TIP3 H245755 4.038 7.217 19.266 -0.1117 0.1611 -0.7776 30378TIP3 OH245756 4.226 11.216 0.794 0.3526 0.0318 -0.5040 30378TIP3 H145757 4.241 11.160 0.870 2.4676 1.2990 0.1094 30378TIP3 H245758 4.249 11.304 0.824 1.5194 0.5365 -2.6435 30379TIP3 OH245759 10.708 7.197 1.156 0.0398 0.0103 -0.1711 30379TIP3 H145760 10.785 7.148 1.128 0.4949 0.7745 -0.2734 30379TIP3 H245761 10.636 7.134 1.149 0.2255 -0.0389 -2.4229 30380TIP3 OH245762 10.271 8.853 1.596 -0.1206 -0.0668 -0.0231 30380TIP3 H145763 10.231 8.782 1.647 2.3130 -1.2135 0.4328 30380TIP3 H245764 10.339 8.889 1.654 -0.1220 1.4578 -0.9219 30381TIP3 OH245765 1.283 8.652 21.404 0.2696 -0.1117 0.6699 30381TIP3 H145766 1.351 8.691 21.459 -0.3005 0.9065 0.6810 30381TIP3 H245767 1.205 8.705 21.421 -0.2093 -0.4884 -0.2595 30382TIP3 OH245768 3.608 8.419 20.516 0.6635 -0.3230 -0.4542 30382TIP3 H145769 3.602 8.349 20.451 -0.5503 -0.1517 -0.5473 30382TIP3 H245770 3.693 8.459 20.501 -0.0191 0.4232 -2.6821 30383TIP3 OH245771 4.022 11.311 3.177 0.6497 -1.4975 0.2876 30383TIP3 H145772 4.084 11.278 3.242 1.0595 0.7932 1.1412 30383TIP3 H245773 4.006 11.402 3.203 2.1655 0.1502 -3.7198 30384TIP3 OH245774 7.419 4.771 19.592 0.1503 -0.1644 -0.3790 30384TIP3 H145775 7.339 4.741 19.635 -0.5769 0.8750 -0.9589 30384TIP3 H245776 7.488 4.758 19.657 -0.7819 0.5726 0.8077 30385TIP3 OH245777 11.192 5.504 1.577 -0.1790 0.4405 -0.7939 30385TIP3 H145778 11.243 5.543 1.648 -0.6046 1.5589 -1.0668 30385TIP3 H245779 11.236 5.422 1.557 0.8348 0.8364 -0.2499 30386TIP3 OH245780 11.113 10.891 2.933 -0.3571 -0.4679 -0.6464 30386TIP3 H145781 11.017 10.893 2.924 -0.6466 -3.9869 0.2147 30386TIP3 H245782 11.145 10.882 2.843 -0.8637 0.0075 -0.8852 30387TIP3 OH245783 1.865 0.013 1.374 -0.5345 0.2986 0.3621 30387TIP3 H145784 1.912 0.088 1.410 0.5285 -0.9366 1.7122 30387TIP3 H245785 1.926 -0.026 1.312 -0.5659 -0.1566 0.6123 30388TIP3 OH245786 3.471 8.109 2.621 -0.1108 -0.2229 0.1310 30388TIP3 H145787 3.447 8.133 2.532 -0.6829 -1.4545 -0.0624 30388TIP3 H245788 3.393 8.126 2.673 -0.3267 -1.0363 0.0948 30389TIP3 OH245789 0.518 0.128 3.455 -0.1601 -0.0487 0.0699 30389TIP3 H145790 0.488 0.168 3.373 -0.4756 0.8711 0.6141 30389TIP3 H245791 0.454 0.060 3.474 1.0042 -1.6720 -1.4664 30390TIP3 OH245792 10.079 3.282 2.896 -0.4059 -0.4488 -0.0790 30390TIP3 H145793 10.025 3.264 2.973 -0.3267 2.0273 0.6427 30390TIP3 H245794 10.131 3.202 2.884 -1.8314 -1.6347 1.2017 30391TIP3 OH245795 9.151 3.965 21.442 -0.0055 -0.2705 0.6484 30391TIP3 H145796 9.088 4.034 21.422 0.8398 0.2556 -0.2386 30391TIP3 H245797 9.104 3.884 21.421 -0.0894 0.1474 -0.9013 30392TIP3 OH245798 1.244 4.607 1.590 0.9805 -1.0199 -0.0110 30392TIP3 H145799 1.237 4.581 1.682 3.2865 0.1624 0.5888 30392TIP3 H245800 1.325 4.566 1.560 1.4158 0.3794 -0.8342 30393TIP3 OH245801 9.405 10.845 21.141 -0.0408 0.1376 -0.0501 30393TIP3 H145802 9.491 10.886 21.131 0.9675 -1.5845 1.1684 30393TIP3 H245803 9.371 10.840 21.052 0.8892 1.2704 -0.5062 30394TIP3 OH245804 3.808 8.530 0.138 -0.7267 -0.2807 -0.5444 30394TIP3 H145805 3.815 8.623 0.120 0.6513 -0.4613 -1.0606 30394TIP3 H245806 3.843 8.487 0.059 -1.9353 -1.2558 -0.5902 30395TIP3 OH245807 10.832 9.174 2.474 0.3391 -0.2086 -0.0623 30395TIP3 H145808 10.925 9.175 2.495 0.7944 1.4162 -1.9135 30395TIP3 H245809 10.814 9.083 2.450 1.9731 -0.1465 -1.7043 30396TIP3 OH245810 3.125 7.306 0.660 0.3682 -0.3869 -0.0886 30396TIP3 H145811 3.102 7.257 0.580 -3.5642 2.0922 -0.7735 30396TIP3 H245812 3.062 7.275 0.725 0.3202 0.9970 0.5493 30397TIP3 OH245813 4.673 5.828 0.934 -0.4759 0.0542 -0.2950 30397TIP3 H145814 4.660 5.815 1.028 -0.1690 0.1404 -0.2387 30397TIP3 H245815 4.733 5.757 0.908 1.7868 1.6898 0.1550 30398TIP3 OH245816 2.829 5.516 0.995 -0.1427 -0.0663 0.4747 30398TIP3 H145817 2.850 5.539 1.085 -1.4635 1.0070 0.5421 30398TIP3 H245818 2.734 5.521 0.990 -0.0392 1.0489 -1.2679 30399TIP3 OH245819 5.014 8.620 1.809 -0.5928 1.1279 -0.2000 30399TIP3 H145820 5.074 8.554 1.775 0.7723 1.9239 0.5609 30399TIP3 H245821 4.947 8.630 1.741 -0.5856 -0.6873 -0.5168 30400TIP3 OH245822 6.986 1.017 20.370 -0.1082 -0.6216 0.3789 30400TIP3 H145823 6.961 1.100 20.329 -0.2669 -0.0994 1.5042 30400TIP3 H245824 7.046 0.977 20.307 -0.9298 -0.2042 -0.7029 30401TIP3 OH245825 0.814 7.985 21.866 -0.1244 -0.2886 -0.0407 30401TIP3 H145826 0.895 8.000 21.915 -0.0640 0.4067 -0.3448 30401TIP3 H245827 0.809 7.890 21.856 0.2104 -0.3963 0.7188 30402TIP3 OH245828 0.706 4.466 20.967 -0.3580 -0.1305 -0.3541 30402TIP3 H145829 0.773 4.417 20.920 0.0478 1.0454 -1.0608 30402TIP3 H245830 0.713 4.437 21.057 -0.6321 -1.8812 -0.8688 30403TIP3 OH245831 6.413 1.450 0.702 -0.7405 0.2679 -0.2020 30403TIP3 H145832 6.397 1.543 0.688 1.0201 0.9105 1.5393 30403TIP3 H245833 6.456 1.420 0.622 -1.4921 0.8817 -0.8497 30404TIP3 OH245834 4.349 3.845 4.109 -0.0518 0.0216 0.2612 30404TIP3 H145835 4.399 3.902 4.050 0.7992 -1.3389 -0.4023 30404TIP3 H245836 4.398 3.763 4.109 -0.7814 -0.4481 1.8424 30405TIP3 OH245837 4.514 10.922 1.761 -0.3489 0.1816 0.1963 30405TIP3 H145838 4.543 11.003 1.803 -0.2599 1.3619 -1.9730 30405TIP3 H245839 4.595 10.882 1.728 -0.4952 -0.2440 0.3545 30406TIP3 OH245840 2.375 9.163 0.987 -0.1481 0.2715 0.1771 30406TIP3 H145841 2.428 9.225 0.937 -2.0630 1.1722 -0.8368 30406TIP3 H245842 2.342 9.213 1.061 -1.2074 0.3264 -0.3130 30407TIP3 OH245843 6.955 9.349 1.240 0.2325 0.0909 0.2159 30407TIP3 H145844 6.906 9.316 1.316 -0.7159 0.2680 -0.2952 30407TIP3 H245845 6.922 9.438 1.228 0.1888 -0.0292 -0.5536 30408TIP3 OH245846 2.151 11.159 1.212 -0.5177 -0.2818 -0.3868 30408TIP3 H145847 2.092 11.222 1.170 0.8236 -0.5230 -2.8347 30408TIP3 H245848 2.101 11.078 1.216 -1.5351 0.3692 0.8731 30409TIP3 OH245849 1.968 10.190 21.918 0.5662 -0.3034 -0.8533 30409TIP3 H145850 1.908 10.174 21.845 -0.1482 0.2407 -0.4031 30409TIP3 H245851 1.948 10.121 21.981 1.1333 -0.7313 -1.1407 30410TIP3 OH245852 2.776 5.306 19.691 0.1820 0.1197 0.3309 30410TIP3 H145853 2.864 5.343 19.701 0.0094 0.2707 1.4948 30410TIP3 H245854 2.729 5.370 19.637 1.0540 -0.4557 -1.1643 30411TIP3 OH245855 8.199 5.508 22.332 0.0913 0.0967 -0.8254 30411TIP3 H145856 8.170 5.419 22.353 2.8307 -0.4920 1.0478 30411TIP3 H245857 8.242 5.500 22.247 0.4749 -0.4185 -0.5900 30412TIP3 OH245858 3.652 6.032 19.236 0.1821 -0.0915 0.5046 30412TIP3 H145859 3.560 6.054 19.249 0.0278 -1.8186 2.9729 30412TIP3 H245860 3.698 6.079 19.305 0.7058 -1.8311 1.3772 30413TIP3 OH245861 2.822 6.422 1.622 -0.2537 -0.1632 0.0566 30413TIP3 H145862 2.802 6.340 1.577 -3.6109 0.0703 0.8413 30413TIP3 H245863 2.826 6.398 1.715 -2.6029 0.6542 0.4315 30414TIP3 OH245864 9.993 10.574 0.345 -0.0741 -0.6442 0.2390 30414TIP3 H145865 9.992 10.668 0.361 -0.4870 -0.7884 1.1085 30414TIP3 H245866 9.913 10.542 0.386 -1.9222 -0.9095 -3.1599 30415TIP3 OH245867 6.880 6.524 2.447 -0.4608 -0.6876 0.2378 30415TIP3 H145868 6.819 6.457 2.477 -0.7357 -0.7248 -0.3953 30415TIP3 H245869 6.833 6.570 2.378 0.2817 -0.8220 -0.3740 30416TIP3 OH245870 7.241 1.141 1.580 -0.3620 0.0738 0.7429 30416TIP3 H145871 7.198 1.175 1.502 0.2566 1.5396 1.0085 30416TIP3 H245872 7.236 1.046 1.571 -1.0491 0.2233 -0.6544 30417TIP3 OH245873 8.980 2.165 0.666 0.0040 -0.2793 -0.0949 30417TIP3 H145874 8.979 2.078 0.627 0.8957 -0.5014 0.3522 30417TIP3 H245875 8.924 2.158 0.743 2.0601 -1.2050 1.4224 30418TIP3 OH245876 5.030 8.908 0.979 -0.0598 0.4111 -0.5243 30418TIP3 H145877 4.975 8.840 0.941 -0.1224 1.7449 -3.0349 30418TIP3 H245878 4.971 8.983 0.990 0.1623 0.3520 1.5700 30419TIP3 OH245879 4.586 11.293 2.121 0.4437 -0.2309 -0.3409 30419TIP3 H145880 4.519 11.360 2.139 0.7030 -0.0979 0.1430 30419TIP3 H245881 4.626 11.276 2.206 1.0647 -0.2726 -0.6372 30420TIP3 OH245882 10.759 8.811 2.941 0.0249 -0.0403 -0.2262 30420TIP3 H145883 10.736 8.732 2.892 -0.5693 -0.1618 0.2315 30420TIP3 H245884 10.698 8.812 3.015 -0.9891 1.6174 -1.0175 30421TIP3 OH245885 3.362 4.814 20.664 0.0169 0.2756 -0.3738 30421TIP3 H145886 3.356 4.721 20.645 2.4796 -0.4235 1.6325 30421TIP3 H245887 3.294 4.830 20.729 0.5629 -0.5304 0.4211 30422TIP3 OH245888 5.174 6.399 2.084 -0.7830 -0.1980 -0.6286 30422TIP3 H145889 5.104 6.339 2.058 -0.7768 -1.1296 1.3325 30422TIP3 H245890 5.247 6.378 2.026 -1.6802 -0.1101 -1.8314 30423TIP3 OH245891 6.341 1.963 21.402 0.1665 -0.8958 -0.0089 30423TIP3 H145892 6.422 1.929 21.364 -0.0679 0.7576 -2.1495 30423TIP3 H245893 6.362 1.974 21.495 1.8951 -1.9009 -0.2237 30424TIP3 OH245894 3.205 10.648 20.980 0.3104 -0.6084 0.3519 30424TIP3 H145895 3.298 10.629 20.987 0.1438 -1.9713 -0.7918 30424TIP3 H245896 3.168 10.617 21.063 1.1117 1.8215 1.7055 30425TIP3 OH245897 10.058 8.489 19.651 0.4119 0.5614 0.0671 30425TIP3 H145898 10.125 8.482 19.719 0.5963 1.4291 -0.0206 30425TIP3 H245899 9.979 8.454 19.692 0.4766 1.2339 0.7947 30426TIP3 OH245900 0.325 7.283 2.939 -0.1389 -0.4658 -0.0314 30426TIP3 H145901 0.314 7.357 2.878 -0.4957 -0.4860 0.0086 30426TIP3 H245902 0.419 7.281 2.957 -0.2299 0.5017 0.6157 30427TIP3 OH245903 7.630 10.897 22.139 0.4744 0.5060 0.1211 30427TIP3 H145904 7.590 10.978 22.108 -1.3358 -0.3794 -0.0281 30427TIP3 H245905 7.648 10.847 22.060 2.0947 0.9649 0.1814 30428TIP3 OH245906 7.302 8.147 21.379 0.2017 0.0731 -0.0946 30428TIP3 H145907 7.213 8.115 21.390 0.4462 -1.1992 -1.4899 30428TIP3 H245908 7.347 8.120 21.459 -0.0343 -1.6347 -0.5013 30429TIP3 OH245909 2.429 3.136 18.421 -0.0014 -0.2958 -0.1643 30429TIP3 H145910 2.348 3.138 18.370 0.3619 -0.1960 -0.7494 30429TIP3 H245911 2.476 3.215 18.395 0.6016 -0.7124 -0.3672 30430TIP3 OH245912 5.953 1.856 20.488 -0.2942 0.4062 0.3322 30430TIP3 H145913 6.029 1.909 20.511 -0.3893 -0.3207 2.4704 30430TIP3 H245914 5.906 1.844 20.570 -1.4503 -1.1546 -0.5127 30431TIP3 OH245915 4.234 8.185 21.525 -0.0074 -0.1178 0.0689 30431TIP3 H145916 4.223 8.183 21.621 -0.3787 -0.4176 0.0217 30431TIP3 H245917 4.157 8.139 21.491 0.8999 -1.3748 -0.3216 30432TIP3 OH245918 8.765 6.745 20.545 -0.2954 0.2690 -0.4636 30432TIP3 H145919 8.848 6.729 20.499 -0.0750 -3.6859 0.9813 30432TIP3 H245920 8.698 6.737 20.477 0.3359 1.6958 -1.3046 30433TIP3 OH245921 7.101 10.829 1.220 0.4263 0.7127 -0.0650 30433TIP3 H145922 7.175 10.880 1.187 0.7943 0.5090 0.4129 30433TIP3 H245923 7.137 10.741 1.234 -0.1341 0.3874 -0.6423 30434TIP3 OH245924 3.245 7.262 20.829 -0.7896 -0.2867 -0.1772 30434TIP3 H145925 3.171 7.234 20.882 -0.6729 0.1193 0.1999 30434TIP3 H245926 3.285 7.180 20.799 -0.9092 -0.5138 0.2806 30435TIP3 OH245927 10.667 6.555 20.370 0.0786 0.2532 -0.0099 30435TIP3 H145928 10.700 6.467 20.385 -1.0596 -0.1600 0.1797 30435TIP3 H245929 10.677 6.599 20.454 -1.0548 -0.2844 0.4184 30436TIP3 OH245930 10.773 1.684 2.368 -0.2557 0.0121 -0.0791 30436TIP3 H145931 10.680 1.668 2.352 -0.2319 1.0649 -1.4283 30436TIP3 H245932 10.810 1.596 2.379 -1.4138 -0.4190 0.6438 30437TIP3 OH245933 6.208 5.180 19.343 -0.1363 0.1881 -0.7294 30437TIP3 H145934 6.247 5.222 19.420 -2.2029 0.6403 0.1324 30437TIP3 H245935 6.183 5.093 19.374 -2.3171 0.8768 -0.3833 30438TIP3 OH245936 7.704 1.282 19.110 0.7000 0.0187 0.2335 30438TIP3 H145937 7.707 1.332 19.191 1.6308 0.8076 -0.2665 30438TIP3 H245938 7.624 1.231 19.116 -0.5441 1.9166 0.5694 30439TIP3 OH245939 4.096 8.576 3.487 -0.2875 -0.0939 -0.2010 30439TIP3 H145940 4.116 8.668 3.467 -0.9305 0.1789 0.3525 30439TIP3 H245941 4.047 8.545 3.410 2.3806 -0.8731 -1.7244 30440TIP3 OH245942 1.412 6.882 1.801 0.5339 0.0736 -0.1953 30440TIP3 H145943 1.396 6.922 1.886 1.6120 -1.8360 0.9798 30440TIP3 H245944 1.327 6.884 1.757 -0.3174 0.0769 1.3833 30441TIP3 OH245945 3.647 1.380 2.221 0.2032 -0.2594 0.2521 30441TIP3 H145946 3.605 1.320 2.159 2.0190 0.6264 -2.0230 30441TIP3 H245947 3.696 1.440 2.165 -0.4677 2.5598 2.4701 30442TIP3 OH245948 10.617 2.911 22.421 -0.3057 0.0111 -0.4974 30442TIP3 H145949 10.556 2.985 22.417 -0.7051 -0.3208 -0.6753 30442TIP3 H245950 10.691 2.943 22.472 -0.1781 0.7407 -1.1271 30443TIP3 OH245951 3.536 0.107 20.544 0.0299 0.2647 0.0078 30443TIP3 H145952 3.444 0.115 20.519 -0.0078 -0.6939 -0.2181 30443TIP3 H245953 3.546 0.015 20.569 1.2820 -0.0802 -1.5434 30444TIP3 OH245954 9.106 0.103 1.912 0.1964 -0.1275 0.2903 30444TIP3 H145955 9.087 0.071 1.824 2.9032 -0.6877 -0.1657 30444TIP3 H245956 9.048 0.179 1.923 -0.1788 -0.0208 -1.9697 30445TIP3 OH245957 2.286 6.209 20.520 0.2178 0.4324 -0.0292 30445TIP3 H145958 2.304 6.299 20.493 0.5146 0.9585 1.7744 30445TIP3 H245959 2.269 6.215 20.614 -2.2709 -1.0793 -0.3063 30446TIP3 OH245960 7.692 3.693 0.037 -0.4856 0.5259 -0.6700 30446TIP3 H145961 7.717 3.712 0.127 0.9050 -0.3162 -0.8439 30446TIP3 H245962 7.607 3.649 0.045 0.8338 -2.0202 0.5149 30447TIP3 OH245963 3.641 10.891 0.130 -0.1373 -0.9392 -0.5616 30447TIP3 H145964 3.626 10.985 0.142 -1.3932 -1.2560 0.6688 30447TIP3 H245965 3.618 10.852 0.214 0.9534 -2.3070 -0.8482 30448TIP3 OH245966 6.325 8.821 21.563 -0.8877 0.2054 -0.1536 30448TIP3 H145967 6.253 8.759 21.576 -1.2952 0.0988 -2.3961 30448TIP3 H245968 6.393 8.769 21.519 -0.6158 0.9755 -0.6529 30449TIP3 OH245969 3.125 0.881 2.163 0.3787 -0.3767 0.1991 30449TIP3 H145970 3.071 0.875 2.085 2.0351 -0.3012 -1.0238 30449TIP3 H245971 3.063 0.892 2.235 -1.2528 -1.5231 -0.9666 30450TIP3 OH245972 10.581 8.043 1.813 -0.2322 -0.6642 -0.1365 30450TIP3 H145973 10.634 8.104 1.864 -0.9136 0.0861 -0.3011 30450TIP3 H245974 10.643 7.998 1.756 0.2797 -0.0892 -0.0421 30451TIP3 OH245975 6.094 5.928 1.109 -0.4479 0.5553 -0.3592 30451TIP3 H145976 6.168 5.974 1.069 -1.0831 0.3234 -1.8586 30451TIP3 H245977 6.107 5.836 1.085 0.3878 0.0029 1.9541 30452TIP3 OH245978 2.975 8.255 0.043 -0.1573 -0.3489 -0.5686 30452TIP3 H145979 2.977 8.320 -0.027 -0.7710 0.7244 0.3814 30452TIP3 H245980 3.054 8.272 0.093 0.7334 -1.6740 -1.4402 30453TIP3 OH245981 2.007 3.449 3.399 0.1389 -0.2365 -0.3535 30453TIP3 H145982 1.920 3.425 3.431 0.6050 -1.2263 0.2248 30453TIP3 H245983 2.036 3.373 3.349 0.6504 0.1083 -0.5868 30454TIP3 OH245984 3.414 8.526 2.336 0.4948 0.3143 -0.2809 30454TIP3 H145985 3.357 8.587 2.384 1.5540 0.3994 0.9020 30454TIP3 H245986 3.496 8.525 2.385 0.1388 -2.9821 0.4710 30455TIP3 OH245987 3.515 8.477 0.149 0.9709 0.9219 0.2379 30455TIP3 H145988 3.603 8.507 0.172 1.0169 0.3281 0.8735 30455TIP3 H245989 3.530 8.407 0.085 1.1431 -1.0573 2.3188 30456TIP3 OH245990 2.455 10.815 2.938 -0.0276 -0.8069 -0.0269 30456TIP3 H145991 2.487 10.904 2.921 -1.2781 0.1615 2.1311 30456TIP3 H245992 2.385 10.802 2.874 0.2009 -0.2540 -0.3963 30457TIP3 OH245993 2.984 11.321 2.771 -0.5604 -0.3457 -0.1977 30457TIP3 H145994 3.050 11.275 2.824 1.0245 0.1706 -1.6285 30457TIP3 H245995 2.990 11.412 2.800 -1.5511 -0.4905 0.5186 30458TIP3 OH245996 3.920 10.040 2.992 -0.2594 -0.2663 -0.3109 30458TIP3 H145997 3.907 9.955 3.033 0.8412 -0.4442 -0.3127 30458TIP3 H245998 4.015 10.048 2.981 -0.4355 0.3813 -1.5339 30459TIP3 OH245999 1.102 6.156 2.107 0.2345 -0.0697 -0.1674 30459TIP3 H146000 1.089 6.170 2.014 -1.0988 0.4570 0.0798 30459TIP3 H246001 1.196 6.166 2.120 0.5571 -1.0832 -1.5972 30460TIP3 OH246002 1.300 3.020 0.208 -0.0577 0.5884 -0.2240 30460TIP3 H146003 1.245 2.953 0.168 -1.4407 1.6403 -0.1318 30460TIP3 H246004 1.241 3.092 0.228 1.2706 1.5826 0.3093 30461TIP3 OH246005 4.367 10.459 20.740 0.0301 0.0987 -0.6863 30461TIP3 H146006 4.383 10.425 20.652 0.6137 0.1646 -0.6148 30461TIP3 H246007 4.439 10.423 20.793 0.3181 0.9342 -0.4819 30462TIP3 OH246008 5.512 0.220 0.846 0.4051 0.1888 0.6069 30462TIP3 H146009 5.421 0.247 0.860 1.0008 2.1981 1.0595 30462TIP3 H246010 5.510 0.125 0.845 -1.6832 0.1964 0.7335 30463TIP3 OH246011 10.607 4.770 1.603 -0.5327 -0.6632 0.2525 30463TIP3 H146012 10.635 4.799 1.517 -0.5029 -1.0876 0.1148 30463TIP3 H246013 10.685 4.777 1.658 -0.5356 -0.4568 0.2281 30464TIP3 OH246014 1.147 3.317 3.068 0.1182 0.2677 0.1357 30464TIP3 H146015 1.137 3.290 2.976 0.1219 -0.9041 0.4608 30464TIP3 H246016 1.225 3.271 3.098 -1.9029 -2.3665 1.7480 30465TIP3 OH246017 7.404 9.046 0.074 -0.0678 0.2440 -0.3938 30465TIP3 H146018 7.400 9.106 -0.000 -1.7988 0.4271 -0.1964 30465TIP3 H246019 7.382 9.100 0.150 -0.0434 -0.2956 0.0032 30466TIP3 OH246020 9.333 2.494 0.150 -0.3323 0.0613 -0.0034 30466TIP3 H146021 9.414 2.544 0.156 0.3267 -0.9822 0.1653 30466TIP3 H246022 9.362 2.404 0.136 -1.4775 -0.2685 -0.3890 30467TIP3 OH246023 3.342 2.909 3.168 -0.5790 0.1029 -0.6446 30467TIP3 H146024 3.268 2.878 3.220 -0.1162 0.0022 -0.0255 30467TIP3 H246025 3.375 2.985 3.216 0.4002 -0.5180 -0.2883 30468TIP3 OH246026 0.798 10.350 20.669 -0.3079 0.1408 -0.1532 30468TIP3 H146027 0.752 10.268 20.684 -0.4219 0.4772 1.5632 30468TIP3 H246028 0.856 10.359 20.745 -1.4068 2.3727 0.5142 30469TIP3 OH246029 5.941 2.648 21.780 -0.1551 -0.3829 -0.5480 30469TIP3 H146030 5.885 2.723 21.762 0.5670 0.1051 -0.8233 30469TIP3 H246031 6.009 2.652 21.712 0.2298 -0.9349 -0.2035 30470TIP3 OH246032 9.877 11.592 0.739 -0.1678 0.3352 0.1110 30470TIP3 H146033 9.877 11.499 0.718 -1.1069 0.4642 -0.5387 30470TIP3 H246034 9.841 11.597 0.828 -2.7845 0.2300 -0.8596 30471TIP3 OH246035 11.399 4.018 21.414 -0.2756 0.4868 0.1090 30471TIP3 H146036 11.356 4.017 21.500 -1.0389 0.1394 -0.2688 30471TIP3 H246037 11.357 3.947 21.366 -0.5992 1.3500 -0.9126 30472TIP3 OH246038 2.822 0.630 3.591 -0.3047 -0.0300 -0.2639 30472TIP3 H146039 2.917 0.635 3.580 -0.4801 0.6768 -1.8717 30472TIP3 H246040 2.797 0.547 3.550 -0.5607 0.7662 -1.8153 30473TIP3 OH246041 9.559 3.250 20.801 -0.0541 -0.5649 -0.4814 30473TIP3 H146042 9.484 3.303 20.775 0.0130 -0.2540 -0.0383 30473TIP3 H246043 9.602 3.300 20.870 -1.8924 -2.6672 2.3994 30474TIP3 OH246044 9.513 9.805 21.995 0.2534 -0.1480 0.0369 30474TIP3 H146045 9.499 9.711 21.985 -1.9318 -0.1546 2.1594 30474TIP3 H246046 9.459 9.845 21.926 1.7478 -0.4055 -1.3319 30475TIP3 OH246047 3.866 11.420 1.700 -0.3676 -0.1756 0.3807 30475TIP3 H146048 3.786 11.367 1.695 0.8309 -2.0780 0.6294 30475TIP3 H246049 3.937 11.357 1.702 1.0796 1.3802 2.7493 30476TIP3 OH246050 8.025 10.043 21.607 -0.6026 0.3043 -0.7589 30476TIP3 H146051 7.971 9.990 21.549 0.7470 0.0745 -1.8505 30476TIP3 H246052 8.006 10.134 21.582 -2.2607 0.3683 0.5290 30477TIP3 OH246053 6.379 10.425 1.082 -0.2090 0.0612 0.0453 30477TIP3 H146054 6.350 10.386 1.165 0.1314 -0.9833 -0.2988 30477TIP3 H246055 6.454 10.480 1.106 -0.5991 0.3793 0.5310 30478TIP3 OH246056 7.654 9.703 0.630 -0.8803 -0.6250 -0.1070 30478TIP3 H146057 7.625 9.780 0.582 -0.5314 -0.9454 -0.8442 30478TIP3 H246058 7.737 9.731 0.671 0.3579 -1.2104 -2.0824 30479TIP3 OH246059 10.048 5.179 21.449 0.7671 -0.0621 0.8167 30479TIP3 H146060 9.973 5.238 21.444 -0.1117 -1.2300 -0.4836 30479TIP3 H246061 10.120 5.234 21.481 -0.9481 0.7736 3.5836 30480TIP3 OH246062 6.825 0.295 21.425 0.0254 0.0682 -0.2774 30480TIP3 H146063 6.730 0.294 21.418 -0.0035 -2.1523 -0.2936 30480TIP3 H246064 6.855 0.246 21.348 1.2460 1.3308 -0.6600 30481TIP3 OH246065 11.270 3.395 20.458 0.1288 -0.2061 -0.2078 30481TIP3 H146066 11.260 3.484 20.425 1.0407 0.1019 0.3224 30481TIP3 H246067 11.276 3.341 20.379 -1.4695 0.0547 -0.5444 30482TIP3 OH246068 6.842 4.625 20.648 -0.4753 -0.3314 0.2830 30482TIP3 H146069 6.838 4.531 20.632 -1.9968 -0.4903 1.3857 30482TIP3 H246070 6.930 4.650 20.621 -1.0420 -1.4757 -3.0703 30483TIP3 OH246071 6.848 11.270 21.781 -1.2971 0.0576 0.3720 30483TIP3 H146072 6.764 11.315 21.785 -1.4628 -0.0822 -1.0883 30483TIP3 H246073 6.907 11.326 21.831 -1.9217 0.9265 0.1610 30484TIP3 OH246074 9.331 4.278 20.085 -0.0474 0.7389 0.1883 30484TIP3 H146075 9.287 4.198 20.057 1.0195 0.0587 0.4097 30484TIP3 H246076 9.278 4.348 20.048 -0.8669 -0.0703 -0.2118 30485TIP3 OH246077 9.884 9.699 1.709 0.7093 -0.4589 0.1224 30485TIP3 H146078 9.835 9.757 1.767 0.8175 -0.4412 0.1972 30485TIP3 H246079 9.973 9.735 1.710 0.8494 -0.8123 0.4148 30486TIP3 OH246080 8.820 9.994 3.063 -0.0300 -0.4656 0.2770 30486TIP3 H146081 8.804 9.984 3.157 -3.0645 -1.4332 -0.2378 30486TIP3 H246082 8.873 9.918 3.039 1.6435 0.3151 1.3056 30487TIP3 OH246083 7.703 1.986 21.801 0.3112 -0.0325 -0.0427 30487TIP3 H146084 7.794 1.974 21.828 0.7534 -0.8142 -1.7287 30487TIP3 H246085 7.687 2.080 21.808 0.8419 -0.0328 1.4182 30488TIP3 OH246086 8.907 10.000 21.035 -0.0141 -1.0151 -0.7544 30488TIP3 H146087 8.987 9.972 20.990 -0.1822 0.1343 -1.8358 30488TIP3 H246088 8.919 10.094 21.048 -0.6542 -1.0627 0.2215 30489TIP3 OH246089 9.396 6.279 19.421 -0.5698 0.2679 -0.3391 30489TIP3 H146090 9.400 6.374 19.431 -2.7395 0.4752 -0.8968 30489TIP3 H246091 9.303 6.257 19.431 0.0557 -2.0098 1.3397 30490TIP3 OH246092 9.925 1.263 1.036 0.3482 0.2070 -0.5782 30490TIP3 H146093 9.885 1.215 0.963 1.2663 0.0004 -0.9539 30490TIP3 H246094 9.932 1.353 1.005 -0.0862 0.3031 -0.4020 30491TIP3 OH246095 2.560 2.142 0.478 0.4499 -0.0883 0.6133 30491TIP3 H146096 2.505 2.077 0.434 1.2403 -0.5551 0.2947 30491TIP3 H246097 2.571 2.107 0.567 0.4446 -0.1313 0.5973 30492TIP3 OH246098 4.968 4.924 21.995 -0.6945 -0.1183 -0.1004 30492TIP3 H146099 4.886 4.915 21.946 -0.4354 0.9567 -0.7678 30492TIP3 H246100 4.958 5.007 22.043 0.0340 0.0639 -0.2611 30493TIP3 OH246101 3.397 1.975 22.160 0.5116 0.0031 0.3006 30493TIP3 H146102 3.351 1.900 22.199 -0.5521 -0.4139 -1.6138 30493TIP3 H246103 3.478 1.937 22.125 0.7420 0.0832 0.7353 30494TIP3 OH246104 7.314 9.451 21.602 -0.6449 -0.1110 0.1839 30494TIP3 H146105 7.220 9.468 21.608 -0.7132 -0.2017 -0.5414 30494TIP3 H246106 7.349 9.479 21.687 -0.8997 2.5811 -0.5175 30495TIP3 OH246107 8.586 8.337 21.079 -0.1930 -0.5921 0.2041 30495TIP3 H146108 8.624 8.256 21.112 0.3363 -0.1147 0.7922 30495TIP3 H246109 8.648 8.366 21.011 -1.5289 -1.8361 -1.6519 30496TIP3 OH246110 9.968 7.784 1.701 -0.0346 -0.6769 -0.5371 30496TIP3 H146111 9.998 7.794 1.791 1.2181 -0.8527 -0.9118 30496TIP3 H246112 9.910 7.708 1.702 0.5172 -1.0957 0.0036 30497TIP3 OH246113 7.283 3.053 20.156 -0.4095 0.3781 0.5245 30497TIP3 H146114 7.227 2.997 20.210 -0.9179 0.1928 -0.1882 30497TIP3 H246115 7.239 3.057 20.071 0.7347 0.1146 -0.0949 30498TIP3 OH246116 3.461 8.992 4.157 -0.4127 -0.0326 -0.5685 30498TIP3 H146117 3.521 9.005 4.230 0.1861 -1.1106 -0.8342 30498TIP3 H246118 3.382 9.040 4.181 0.3740 1.0143 0.0115 30499TIP3 OH246119 4.417 7.736 3.651 -0.0727 -0.2514 0.0591 30499TIP3 H146120 4.414 7.680 3.573 0.5032 0.6613 -0.6394 30499TIP3 H246121 4.481 7.804 3.629 -0.3044 0.3271 1.1260 30500TIP3 OH246122 7.339 4.838 2.016 0.5301 -0.1300 -0.0081 30500TIP3 H146123 7.292 4.755 2.003 -1.5715 0.8078 1.0227 30500TIP3 H246124 7.311 4.893 1.943 1.2427 -0.0306 -0.2122 30501TIP3 OH246125 8.790 3.096 1.608 -0.0083 -0.1617 -0.1370 30501TIP3 H146126 8.772 3.118 1.516 -0.8962 -1.2274 -0.2423 30501TIP3 H246127 8.726 3.148 1.657 1.5863 1.7400 0.0414 30502TIP3 OH246128 11.321 3.929 20.301 0.7189 0.0011 0.1993 30502TIP3 H146129 11.375 3.949 20.225 0.1954 -0.1792 -0.2254 30502TIP3 H246130 11.370 3.964 20.375 0.8009 1.0150 -0.3150 30503TIP3 OH246131 1.356 7.693 18.881 0.2108 0.7639 0.9209 30503TIP3 H146132 1.438 7.743 18.885 0.9110 -0.3780 1.7031 30503TIP3 H246133 1.360 7.647 18.797 -1.2638 3.2829 -0.6349 30504TIP3 OH246134 6.192 10.918 1.077 0.2142 -0.3571 0.5184 30504TIP3 H146135 6.282 10.949 1.071 -0.8026 2.7053 -1.0976 30504TIP3 H246136 6.182 10.891 1.168 2.2448 1.0187 1.2110 30505TIP3 OH246137 1.250 0.393 21.875 -0.2834 -0.0491 -0.3407 30505TIP3 H146138 1.280 0.442 21.798 1.3015 -0.0616 0.2374 30505TIP3 H246139 1.244 0.302 21.846 -3.2579 0.3775 -1.4241 30506TIP3 OH246140 2.504 11.116 22.124 0.3932 0.1350 0.3755 30506TIP3 H146141 2.520 11.201 22.083 -1.2969 0.4093 0.2254 30506TIP3 H246142 2.571 11.110 22.192 -0.5390 2.4270 1.6207 30507TIP3 OH246143 4.331 11.427 3.052 -0.4146 0.0226 0.0640 30507TIP3 H146144 4.258 11.489 3.059 -1.0004 -0.8081 1.9997 30507TIP3 H246145 4.409 11.481 3.063 -0.9740 0.2918 3.9699 30508TIP3 OH246146 0.609 4.635 0.310 0.0771 -0.1177 -0.3258 30508TIP3 H146147 0.671 4.703 0.284 -0.5866 0.3732 -0.6600 30508TIP3 H246148 0.660 4.576 0.366 0.7139 0.5507 -0.1825 30509TIP3 OH246149 10.024 1.323 3.624 -0.1881 -0.6286 0.1904 30509TIP3 H146150 9.956 1.332 3.691 0.3016 -2.4380 0.9856 30509TIP3 H246151 10.021 1.231 3.598 0.5563 -0.2588 -1.3118 30510TIP3 OH246152 3.800 10.145 0.605 0.8609 -0.3069 0.2838 30510TIP3 H146153 3.768 10.165 0.693 -0.7324 -1.4165 -0.0033 30510TIP3 H246154 3.833 10.056 0.611 0.9770 -0.2986 -0.1776 30511TIP3 OH246155 9.747 9.859 2.525 0.4818 0.6253 -0.8218 30511TIP3 H146156 9.718 9.835 2.613 0.8412 2.2499 -0.2205 30511TIP3 H246157 9.835 9.895 2.538 0.8052 0.2704 -1.9503 30512TIP3 OH246158 0.843 0.593 2.397 -0.3474 -0.3189 0.2901 30512TIP3 H146159 0.933 0.569 2.373 -0.2449 -0.1924 0.5436 30512TIP3 H246160 0.841 0.585 2.492 -0.1783 1.1210 0.4348 30513TIP3 OH246161 7.942 1.872 22.005 -0.1671 0.1866 -0.1395 30513TIP3 H146162 8.027 1.840 22.036 0.7220 2.8342 0.4372 30513TIP3 H246163 7.885 1.866 22.081 0.3513 1.0619 0.3431 30514TIP3 OH246164 11.581 3.658 0.490 -0.5611 0.2209 -0.0063 30514TIP3 H146165 11.637 3.706 0.429 1.5013 -0.4030 1.2982 30514TIP3 H246166 11.492 3.674 0.458 0.2838 1.7959 -1.7878 30515TIP3 OH246167 1.781 9.163 21.997 0.3322 -0.0139 -0.7202 30515TIP3 H146168 1.689 9.190 21.995 -0.0620 -1.2065 -0.0707 30515TIP3 H246169 1.830 9.240 21.970 -0.7291 1.2563 0.7812 30516TIP3 OH246170 7.686 6.583 3.003 0.2279 -0.3375 -0.0841 30516TIP3 H146171 7.663 6.549 2.917 1.8427 -0.6896 -0.4158 30516TIP3 H246172 7.719 6.671 2.986 2.3830 -1.0830 -0.1462 30517TIP3 OH246173 10.957 7.321 21.054 0.0193 -0.6044 -0.0459 30517TIP3 H146174 10.881 7.277 21.092 -0.1171 -1.3390 -1.1280 30517TIP3 H246175 11.001 7.254 21.002 1.7305 -0.3365 0.9763 30518TIP3 OH246176 4.379 1.512 22.279 0.0318 0.5686 -0.6258 30518TIP3 H146177 4.362 1.471 22.364 -0.3229 0.8419 -0.5617 30518TIP3 H246178 4.450 1.461 22.241 -0.3601 -0.0709 -0.5167 30519TIP3 OH246179 2.295 6.946 20.941 -0.0084 0.1531 0.2172 30519TIP3 H146180 2.371 6.967 20.995 2.2757 -2.8587 -1.4965 30519TIP3 H246181 2.332 6.929 20.854 -2.7548 -0.7813 -0.8605 30520TIP3 OH246182 9.319 9.190 1.439 -0.0688 -0.4522 0.2106 30520TIP3 H146183 9.311 9.277 1.477 2.1469 1.1705 -2.6621 30520TIP3 H246184 9.231 9.172 1.404 -0.1789 1.3857 -0.5718 30521TIP3 OH246185 2.058 2.226 1.960 -0.0812 -0.0775 -0.2136 30521TIP3 H146186 2.069 2.203 1.868 -2.5122 -0.5187 -0.4779 30521TIP3 H246187 1.994 2.297 1.959 -0.9155 -0.7749 1.1711 30522TIP3 OH246188 1.112 10.317 22.410 -0.3633 0.2169 1.0718 30522TIP3 H146189 1.095 10.354 22.496 -0.8083 -0.1688 1.1575 30522TIP3 H246190 1.052 10.242 22.404 -0.5818 0.4355 0.3032 30523TIP3 OH246191 4.780 3.301 22.068 0.1964 -0.3968 0.1767 30523TIP3 H146192 4.715 3.254 22.016 -0.3778 1.1701 -0.5953 30523TIP3 H246193 4.728 3.357 22.126 0.8284 1.2093 -0.7612 30524TIP3 OH246194 3.238 5.077 19.577 0.9298 -0.3770 -0.7894 30524TIP3 H146195 3.175 5.106 19.643 2.0179 3.4714 -1.1809 30524TIP3 H246196 3.189 5.080 19.495 1.0009 0.3361 -0.8105 30525TIP3 OH246197 0.906 2.630 20.816 0.2898 -0.5320 -0.2094 30525TIP3 H146198 1.001 2.620 20.812 0.3644 -0.1451 0.4426 30525TIP3 H246199 0.890 2.677 20.898 -0.2794 1.5533 -1.4207 30526TIP3 OH246200 7.695 5.217 22.019 -0.0495 0.3230 0.0108 30526TIP3 H146201 7.766 5.250 21.963 2.8882 -1.4415 2.3503 30526TIP3 H246202 7.690 5.123 21.998 -1.4875 0.3583 0.1379 30527TIP3 OH246203 6.140 5.826 4.481 -0.5669 -0.2364 0.5019 30527TIP3 H146204 6.146 5.921 4.480 2.4549 -0.3200 1.7466 30527TIP3 H246205 6.108 5.803 4.393 -2.1996 1.8749 0.4497 30528TIP3 OH246206 6.922 7.910 0.518 0.1098 0.0086 0.5032 30528TIP3 H146207 6.862 7.958 0.574 -0.2036 0.0767 0.1133 30528TIP3 H246208 6.986 7.872 0.578 -1.1760 -1.3316 1.0858 30529TIP3 OH246209 1.091 1.940 20.475 0.0324 -0.9018 0.0068 30529TIP3 H146210 1.020 1.986 20.519 1.5651 -0.1390 1.8014 30529TIP3 H246211 1.105 1.861 20.527 1.7800 -0.0568 0.8933 30530TIP3 OH246212 9.521 0.904 20.533 0.4665 -0.0174 -0.4891 30530TIP3 H146213 9.435 0.944 20.539 0.9696 1.1827 -1.0169 30530TIP3 H246214 9.546 0.914 20.441 0.5149 -1.7784 -0.7019 30531TIP3 OH246215 0.124 10.047 0.758 -0.2806 -0.3471 -0.6417 30531TIP3 H146216 0.185 10.004 0.699 1.0289 -0.5384 0.7784 30531TIP3 H246217 0.144 10.140 0.749 -0.1489 -0.3681 -0.5796 30532TIP3 OH246218 6.525 10.673 3.256 -0.2256 0.2684 -0.1983 30532TIP3 H146219 6.443 10.664 3.304 -0.9780 0.2173 -1.4260 30532TIP3 H246220 6.507 10.742 3.191 -0.1042 -1.3123 -2.0170 30533TIP3 OH246221 1.819 9.539 4.129 -0.1562 -0.5130 -0.3693 30533TIP3 H146222 1.741 9.499 4.090 -1.4752 -0.6404 2.2169 30533TIP3 H246223 1.792 9.627 4.155 0.8173 -0.2470 -0.1912 30534TIP3 OH246224 8.631 6.661 1.626 0.0469 0.7199 -0.4538 30534TIP3 H146225 8.700 6.632 1.567 -0.8884 2.3924 -2.5354 30534TIP3 H246226 8.550 6.647 1.577 -0.7153 2.9557 0.0357 30535TIP3 OH246227 3.068 9.795 1.250 -0.4794 0.8148 -0.1807 30535TIP3 H146228 2.994 9.853 1.235 -1.1216 0.4690 1.3796 30535TIP3 H246229 3.035 9.731 1.313 0.8474 0.0341 -0.2444 30536TIP3 OH246230 9.411 6.279 3.162 -0.1880 0.0599 -0.4153 30536TIP3 H146231 9.415 6.254 3.255 0.7893 2.3628 0.2360 30536TIP3 H246232 9.503 6.285 3.135 -0.3952 1.4221 -0.9102 30537TIP3 OH246233 8.638 8.285 2.781 0.1745 -0.2216 -0.0001 30537TIP3 H146234 8.719 8.256 2.739 0.4878 0.0688 0.3828 30537TIP3 H246235 8.570 8.228 2.747 0.2392 0.6387 -1.6545 30538TIP3 OH246236 4.061 9.079 2.934 -0.2192 0.4505 -0.1489 30538TIP3 H146237 4.018 9.064 3.019 -0.8164 2.6453 -0.0098 30538TIP3 H246238 4.000 9.044 2.870 -0.9896 1.1158 0.2041 30539TIP3 OH246239 0.954 5.089 1.177 0.3026 -0.3592 0.5830 30539TIP3 H146240 0.937 5.041 1.258 -0.4425 2.7880 2.4801 30539TIP3 H246241 0.886 5.157 1.176 1.1995 0.5914 -1.9450 30540TIP3 OH246242 1.086 9.270 0.942 0.5630 -0.1784 -0.7310 30540TIP3 H146243 1.036 9.199 0.903 -0.2357 -1.4983 2.4372 30540TIP3 H246244 1.033 9.348 0.926 0.4744 -0.5620 -2.5163 30541TIP3 OH246245 2.760 5.835 21.700 0.1478 0.0959 0.3757 30541TIP3 H146246 2.680 5.884 21.721 0.5063 0.9496 -0.1858 30541TIP3 H246247 2.731 5.766 21.640 -0.2034 0.2770 0.3337 30542TIP3 OH246248 2.105 9.778 19.055 0.1176 0.0931 -0.1258 30542TIP3 H146249 2.197 9.754 19.056 -0.3545 -2.2542 -1.9145 30542TIP3 H246250 2.095 9.832 18.977 -0.0546 0.0843 -0.1095 30543TIP3 OH246251 9.811 4.062 0.923 0.3046 -0.6195 -0.2474 30543TIP3 H146252 9.765 4.043 1.005 -0.1669 1.8179 0.1101 30543TIP3 H246253 9.891 4.010 0.928 1.0118 0.5819 2.4688 30544TIP3 OH246254 0.472 9.546 2.228 0.3481 0.4956 -0.4397 30544TIP3 H146255 0.420 9.468 2.250 -1.7264 2.0305 0.5172 30544TIP3 H246256 0.539 9.550 2.296 0.1524 -0.1660 -0.1961 30545TIP3 OH246257 3.935 4.742 1.184 0.0299 -0.3810 -0.0795 30545TIP3 H146258 3.963 4.755 1.274 -1.0322 0.8905 0.0943 30545TIP3 H246259 3.859 4.799 1.173 -1.0621 -1.9463 -1.2129 30546TIP3 OH246260 6.809 2.377 2.207 -0.1424 0.5749 -0.0882 30546TIP3 H146261 6.754 2.299 2.202 -0.2807 0.7048 -0.7984 30546TIP3 H246262 6.783 2.428 2.130 0.9858 0.6234 -0.4480 30547TIP3 OH246263 7.878 8.389 1.731 -0.1427 0.4332 -0.1399 30547TIP3 H146264 7.851 8.317 1.789 -0.0002 -0.3435 -1.0191 30547TIP3 H246265 7.802 8.447 1.728 -0.2558 0.3312 0.5896 30548TIP3 OH246266 2.870 2.577 20.238 0.3011 -0.6723 -0.2387 30548TIP3 H146267 2.813 2.643 20.198 0.0419 -0.9452 -0.3242 30548TIP3 H246268 2.954 2.622 20.251 0.1296 -0.3319 -0.3072 30549TIP3 OH246269 1.157 2.984 22.053 0.2765 0.3130 0.1441 30549TIP3 H146270 1.232 3.006 21.997 -0.2554 -0.4430 -0.9036 30549TIP3 H246271 1.155 2.888 22.053 -1.1049 0.3224 -0.4287 30550TIP3 OH246272 7.432 6.407 0.507 0.2701 -0.3495 0.5487 30550TIP3 H146273 7.379 6.387 0.430 0.6001 0.7540 0.0079 30550TIP3 H246274 7.490 6.478 0.479 -0.2021 0.6930 2.0470 30551TIP3 OH246275 1.486 0.078 2.965 0.4164 -0.4980 0.0303 30551TIP3 H146276 1.429 0.098 2.891 -0.0152 0.1518 0.5329 30551TIP3 H246277 1.566 0.128 2.949 -0.9958 2.5805 1.7539 30552TIP3 OH246278 4.379 3.116 2.188 -0.7445 0.1401 0.2150 30552TIP3 H146279 4.409 3.031 2.222 1.7997 0.9850 0.3494 30552TIP3 H246280 4.400 3.178 2.258 -0.1901 1.2082 -0.8672 30553TIP3 OH246281 2.738 6.755 3.822 -0.0790 0.5245 -0.5125 30553TIP3 H146282 2.689 6.764 3.740 1.0614 0.2941 -1.2456 30553TIP3 H246283 2.674 6.775 3.891 -1.0061 0.9314 -1.4638 30554TIP3 OH246284 7.742 10.704 21.036 -0.1245 -0.0543 0.2086 30554TIP3 H146285 7.688 10.624 21.030 -0.3121 0.1637 -2.7935 30554TIP3 H246286 7.679 10.775 21.024 0.2802 0.4728 1.1492 30555TIP3 OH246287 6.958 8.702 21.246 -0.0708 0.9290 0.6409 30555TIP3 H146288 7.001 8.758 21.182 -0.9216 -0.0850 -0.8925 30555TIP3 H246289 6.981 8.613 21.220 -1.0554 0.4650 1.2800 30556TIP3 OH246290 7.342 9.058 2.522 0.1206 -0.2474 0.2422 30556TIP3 H146291 7.375 9.073 2.433 2.8817 1.6500 1.4162 30556TIP3 H246292 7.316 9.145 2.552 1.4905 -0.3821 2.0215 30557TIP3 OH246293 1.888 9.219 20.690 0.4753 0.3384 0.6624 30557TIP3 H146294 1.970 9.170 20.696 1.1132 1.2406 -0.5279 30557TIP3 H246295 1.825 9.164 20.738 1.7199 -0.4307 1.4804 30558TIP3 OH246296 4.760 2.172 19.401 -0.2161 -0.5048 -0.3569 30558TIP3 H146297 4.757 2.175 19.305 -0.5111 -0.0664 -0.3389 30558TIP3 H246298 4.675 2.135 19.426 0.3300 -1.7671 -0.2979 30559TIP3 OH246299 2.899 9.316 2.568 0.0387 0.1402 -0.5437 30559TIP3 H146300 2.826 9.295 2.509 1.1612 2.3452 -2.9287 30559TIP3 H246301 2.964 9.249 2.549 0.0820 0.3746 -1.2586 30560TIP3 OH246302 5.836 3.693 21.567 0.0062 0.3370 -0.4011 30560TIP3 H146303 5.754 3.712 21.522 -0.6779 -1.6954 -0.1146 30560TIP3 H246304 5.811 3.642 21.644 1.4162 1.0465 0.5761 30561TIP3 OH246305 6.822 9.802 0.696 0.1661 0.8665 -0.0947 30561TIP3 H146306 6.861 9.785 0.610 0.3726 -1.1811 0.3463 30561TIP3 H246307 6.842 9.723 0.747 -3.0536 0.4171 0.7080 30562TIP3 OH246308 4.655 3.694 0.829 0.3793 0.1094 0.8245 30562TIP3 H146309 4.678 3.777 0.871 -1.3357 0.5006 1.0412 30562TIP3 H246310 4.632 3.719 0.739 -2.4094 0.2722 1.5062 30563TIP3 OH246311 8.544 1.312 0.227 0.0714 -0.2591 0.1581 30563TIP3 H146312 8.530 1.294 0.134 -0.6416 1.6903 -0.1639 30563TIP3 H246313 8.628 1.358 0.230 0.0187 -0.1829 0.4637 30564TIP3 OH246314 8.872 1.311 0.110 0.0224 0.0073 -0.1722 30564TIP3 H146315 8.889 1.221 0.084 -1.1299 0.0523 -1.1887 30564TIP3 H246316 8.929 1.326 0.185 0.7492 -1.3311 -0.4329 30565TIP3 OH246317 5.876 9.582 22.009 -0.3948 0.3025 0.5315 30565TIP3 H146318 5.954 9.533 21.983 -0.2026 0.2983 1.1110 30565TIP3 H246319 5.865 9.648 21.940 1.6434 2.0222 1.7151 30566TIP3 OH246320 2.986 7.121 2.417 0.1949 0.2301 -0.3560 30566TIP3 H146321 2.904 7.151 2.455 0.2417 0.9998 -0.8228 30566TIP3 H246322 3.035 7.082 2.489 -0.5106 -0.0782 -0.0447 30567TIP3 OH246323 3.464 4.566 0.769 0.5905 0.1663 0.4031 30567TIP3 H146324 3.409 4.639 0.796 0.0767 0.3089 -0.9348 30567TIP3 H246325 3.553 4.599 0.776 0.3578 0.9609 -0.2390 30568TIP3 OH246326 6.354 3.319 1.585 0.2921 0.2069 0.0464 30568TIP3 H146327 6.368 3.383 1.654 0.7152 1.7711 -1.4321 30568TIP3 H246328 6.261 3.296 1.593 0.2424 0.6577 0.8863 30569TIP3 OH246329 1.113 7.510 0.989 -0.5895 0.1925 0.3719 30569TIP3 H146330 1.128 7.417 1.006 -1.7118 0.2007 1.6245 30569TIP3 H246331 1.122 7.519 0.894 -0.9602 -1.2984 0.1702 30570TIP3 OH246332 9.831 0.644 2.922 -0.0601 0.9215 0.2985 30570TIP3 H146333 9.908 0.616 2.971 -0.4873 -2.2171 -0.6040 30570TIP3 H246334 9.859 0.725 2.878 1.5179 1.7490 2.6617 30571TIP3 OH246335 9.019 10.479 20.765 -0.1610 -0.3267 0.6678 30571TIP3 H146336 9.094 10.482 20.824 -0.3820 -3.3100 1.2634 30571TIP3 H246337 9.055 10.447 20.682 -0.4585 0.0995 0.3736 30572TIP3 OH246338 3.125 7.940 1.026 -0.2811 -0.0293 0.5015 30572TIP3 H146339 3.196 7.930 0.962 0.8675 1.2445 1.5078 30572TIP3 H246340 3.092 7.851 1.039 0.1067 -0.4426 -1.1155 30573TIP3 OH246341 5.787 9.341 22.363 -0.4121 0.5794 0.2314 30573TIP3 H146342 5.872 9.355 22.406 -0.4197 0.8949 0.1449 30573TIP3 H246343 5.758 9.429 22.339 0.1561 0.3226 -1.5095 30574TIP3 OH246344 0.569 7.513 0.879 0.1810 -0.5718 -0.4109 30574TIP3 H146345 0.524 7.579 0.827 -0.6536 -1.3813 -0.7436 30574TIP3 H246346 0.565 7.433 0.826 0.9352 -0.9681 0.0984 30575TIP3 OH246347 1.542 0.559 20.440 -0.7083 0.2473 -0.1510 30575TIP3 H146348 1.515 0.650 20.453 -0.4967 0.0852 1.7490 30575TIP3 H246349 1.612 0.564 20.375 -1.7189 1.2591 -1.1909 30576TIP3 OH246350 5.436 7.925 2.810 -0.1239 -0.3442 -0.2143 30576TIP3 H146351 5.375 7.959 2.875 1.3957 1.8463 0.1841 30576TIP3 H246352 5.510 7.893 2.862 0.9886 1.1850 -0.7732 30577TIP3 OH246353 8.307 4.739 19.586 0.1574 -0.3812 0.2799 30577TIP3 H146354 8.369 4.720 19.515 0.1750 1.6033 -0.3032 30577TIP3 H246355 8.349 4.704 19.664 0.1360 -2.6359 -0.6565 30578TIP3 OH246356 3.053 11.558 22.399 0.1881 0.0173 0.0443 30578TIP3 H146357 3.070 11.529 22.489 -1.0302 -0.5566 0.0999 30578TIP3 H246358 2.958 11.571 22.395 0.3459 1.0582 -0.8640 30579TIP3 OH246359 0.614 10.406 22.281 -0.7774 -0.1379 -0.0276 30579TIP3 H146360 0.588 10.373 22.367 -0.4633 0.3042 0.2431 30579TIP3 H246361 0.588 10.498 22.282 1.3789 0.5265 0.5255 30580TIP3 OH246362 11.453 8.948 20.262 0.1678 0.0218 0.3973 30580TIP3 H146363 11.478 8.857 20.279 -1.7466 -1.0756 -2.0664 30580TIP3 H246364 11.496 8.969 20.179 -2.1854 0.0912 -0.8639 30581TIP3 OH246365 4.282 7.102 19.967 0.2496 0.4026 -0.2184 30581TIP3 H146366 4.346 7.170 19.948 1.7668 -1.3846 -1.8544 30581TIP3 H246367 4.307 7.070 20.054 2.2957 -0.9460 -1.2330 30582TIP3 OH246368 5.890 1.832 1.071 -0.2203 -0.3592 -0.0234 30582TIP3 H146369 5.806 1.877 1.070 0.1138 0.3015 -1.1219 30582TIP3 H246370 5.869 1.740 1.083 -1.0899 -0.1793 -0.1262 30583TIP3 OH246371 3.354 2.671 3.378 -0.3475 -0.2619 0.4402 30583TIP3 H146372 3.277 2.721 3.351 -0.0329 0.1856 0.3607 30583TIP3 H246373 3.392 2.639 3.296 -0.5675 -0.6630 0.4931 30584TIP3 OH246374 9.592 2.795 3.054 -0.5077 0.3104 -0.0621 30584TIP3 H146375 9.666 2.738 3.072 -0.3983 0.7379 0.9143 30584TIP3 H246376 9.592 2.806 2.959 -0.7358 -1.5636 -0.3038 30585TIP3 OH246377 9.209 0.315 1.261 -0.0320 0.3559 0.5220 30585TIP3 H146378 9.170 0.374 1.196 -2.3810 0.5028 1.9286 30585TIP3 H246379 9.269 0.260 1.211 -2.0019 0.2018 -1.8794 30586TIP3 OH246380 9.320 7.642 3.497 -0.2223 -0.0299 0.5582 30586TIP3 H146381 9.377 7.669 3.425 -0.4880 -1.4639 -0.2434 30586TIP3 H246382 9.235 7.683 3.477 -0.3236 -0.5113 -0.0196 30587TIP3 OH246383 2.829 11.407 21.490 -0.2808 0.5240 -0.1165 30587TIP3 H146384 2.877 11.431 21.411 0.9550 -1.7538 -0.1629 30587TIP3 H246385 2.784 11.326 21.467 -2.7480 1.6175 0.5144 30588TIP3 OH246386 8.724 6.342 19.681 -0.3514 0.1254 1.1324 30588TIP3 H146387 8.637 6.355 19.642 -0.0380 -1.7300 -0.3182 30588TIP3 H246388 8.772 6.422 19.657 -0.6036 -0.3488 -1.2184 30589TIP3 OH246389 3.284 5.245 0.160 0.3133 0.0229 0.0456 30589TIP3 H146390 3.218 5.176 0.159 0.4906 -0.2136 1.4863 30589TIP3 H246391 3.364 5.203 0.130 0.4467 -0.4514 1.0214 30590TIP3 OH246392 3.827 2.326 19.638 0.0346 0.2950 0.0347 30590TIP3 H146393 3.776 2.290 19.711 0.0624 -0.6990 -0.4267 30590TIP3 H246394 3.769 2.317 19.562 0.6675 -0.3021 -0.3844 30591TIP3 OH246395 5.102 3.722 2.450 -0.2537 0.2403 0.0531 30591TIP3 H146396 5.031 3.695 2.509 -0.1167 0.6615 0.4167 30591TIP3 H246397 5.141 3.640 2.421 -0.0647 0.0288 0.8688 30592TIP3 OH246398 3.555 6.636 19.908 0.1516 -0.4046 0.6546 30592TIP3 H146399 3.603 6.651 19.827 -0.1342 -0.4489 0.4746 30592TIP3 H246400 3.618 6.655 19.978 0.5998 -1.0252 0.4209 30593TIP3 OH246401 3.322 10.291 0.452 0.4570 -0.2904 -0.0071 30593TIP3 H146402 3.320 10.382 0.423 0.3224 0.3419 1.8508 30593TIP3 H246403 3.412 10.276 0.482 0.5735 -0.8889 -0.6260 30594TIP3 OH246404 7.140 10.570 21.918 0.3113 -0.2647 0.4724 30594TIP3 H146405 7.054 10.529 21.926 0.2165 0.0652 1.1900 30594TIP3 H246406 7.128 10.637 21.851 0.4849 -1.4194 -0.7648 30595TIP3 OH246407 2.121 9.583 0.326 0.1534 0.0572 0.6261 30595TIP3 H146408 2.069 9.542 0.396 -2.0717 1.3425 -0.1774 30595TIP3 H246409 2.167 9.654 0.370 -0.2045 0.0481 1.0293 30596TIP3 OH246410 9.569 5.204 20.472 0.6374 -0.0240 0.2606 30596TIP3 H146411 9.625 5.136 20.509 -0.0839 -0.7892 -0.0260 30596TIP3 H246412 9.527 5.163 20.396 0.9613 1.0515 -0.5369 30597TIP3 OH246413 5.986 8.527 0.418 0.0172 0.1690 -0.2206 30597TIP3 H146414 5.946 8.445 0.445 -0.0780 1.0052 2.4169 30597TIP3 H246415 5.911 8.582 0.393 0.0012 -0.1693 -0.9411 30598TIP3 OH246416 8.459 7.211 0.314 0.9866 0.1515 -0.3533 30598TIP3 H146417 8.424 7.226 0.402 2.1444 -1.2635 0.3796 30598TIP3 H246418 8.389 7.163 0.269 0.7604 0.0432 0.1070 30599TIP3 OH246419 5.554 8.185 3.546 -0.0935 0.1852 0.1020 30599TIP3 H146420 5.625 8.125 3.569 -0.6323 -0.2738 0.6098 30599TIP3 H246421 5.585 8.271 3.574 0.6781 0.1495 -0.6122 30600TIP3 OH246422 5.353 10.845 2.255 0.2089 -0.6577 -0.0711 30600TIP3 H146423 5.296 10.817 2.183 -0.4099 -0.4094 0.3166 30600TIP3 H246424 5.333 10.785 2.326 0.7001 -0.7987 -0.0530 30601TIP3 OH246425 9.341 10.313 0.063 0.0818 0.0119 -0.5436 30601TIP3 H146426 9.421 10.282 0.105 -0.3840 0.0977 0.4541 30601TIP3 H246427 9.272 10.256 0.098 -0.5200 0.9910 -0.0925 30602TIP3 OH246428 10.219 8.388 1.854 -0.5477 0.1972 -0.0548 30602TIP3 H146429 10.276 8.332 1.908 0.0288 0.3357 -0.5121 30602TIP3 H246430 10.148 8.414 1.913 -0.8749 -1.0794 0.1533 30603TIP3 OH246431 7.013 9.412 3.293 -0.0998 -0.1405 0.2139 30603TIP3 H146432 7.051 9.336 3.248 -1.7228 -0.0239 -1.4765 30603TIP3 H246433 7.074 9.431 3.363 1.2958 -1.8837 -0.4476 30604TIP3 OH246434 11.383 1.707 1.675 -0.1804 -0.4745 0.1180 30604TIP3 H146435 11.377 1.709 1.770 1.4969 0.0668 0.2291 30604TIP3 H246436 11.435 1.629 1.655 1.7337 0.8353 -0.1915 30605TIP3 OH246437 8.623 8.305 1.592 0.0837 0.4908 0.4705 30605TIP3 H146438 8.528 8.300 1.602 -0.1457 2.2230 -0.5217 30605TIP3 H246439 8.649 8.382 1.644 0.6350 1.3338 -1.0019 30606TIP3 OH246440 2.720 8.268 1.480 -0.4008 0.2310 0.1991 30606TIP3 H146441 2.720 8.187 1.531 -0.8859 -0.0596 -0.2435 30606TIP3 H246442 2.800 8.264 1.428 0.2345 0.6531 1.1118 30607TIP3 OH246443 0.755 6.181 1.907 -0.3687 0.1115 -0.0844 30607TIP3 H146444 0.684 6.212 1.963 -0.1309 1.5742 -0.5354 30607TIP3 H246445 0.824 6.247 1.917 -0.2522 0.3386 -1.9213 30608TIP3 OH246446 6.405 3.808 1.028 -0.0708 0.9588 0.2802 30608TIP3 H146447 6.310 3.822 1.029 -0.5696 -1.8354 -0.3113 30608TIP3 H246448 6.425 3.787 0.937 0.4158 -2.1083 0.9943 30609TIP3 OH246449 11.002 4.361 22.143 0.2428 0.0078 0.0200 30609TIP3 H146450 11.027 4.434 22.086 -0.6694 0.4452 0.1634 30609TIP3 H246451 10.920 4.390 22.185 1.8088 0.5539 3.0366 30610TIP3 OH246452 10.229 6.952 20.900 0.4580 0.0846 -0.6891 30610TIP3 H146453 10.317 6.929 20.928 0.0635 -0.8449 -0.1914 30610TIP3 H246454 10.173 6.928 20.973 -0.2649 0.2521 -1.1776 30611TIP3 OH246455 2.032 7.114 22.488 -0.5677 -0.1317 0.2214 30611TIP3 H146456 2.123 7.096 22.466 -0.9595 -1.2041 -0.5912 30611TIP3 H246457 2.037 7.183 22.555 0.9605 -2.3706 2.5927 30612TIP3 OH246458 11.354 10.613 1.505 -0.1828 -0.0579 0.4417 30612TIP3 H146459 11.260 10.631 1.508 -0.1510 1.4404 -2.9983 30612TIP3 H246460 11.395 10.693 1.540 -0.1693 -0.1802 0.7075 30613TIP3 OH246461 6.408 8.825 3.454 0.1172 -0.0827 0.1613 30613TIP3 H146462 6.419 8.872 3.372 0.0220 -1.0546 -0.4278 30613TIP3 H246463 6.320 8.847 3.484 0.0121 -0.0279 -0.1918 30614TIP3 OH246464 8.932 9.606 19.125 -1.0938 0.2500 -0.1330 30614TIP3 H146465 8.961 9.613 19.216 2.1721 0.7912 -1.1012 30614TIP3 H246466 8.936 9.512 19.107 -1.8937 0.1237 0.2797 30615TIP3 OH246467 0.453 4.136 2.342 0.3974 0.0438 -0.3325 30615TIP3 H146468 0.399 4.061 2.317 0.1293 0.2566 -0.4029 30615TIP3 H246469 0.413 4.169 2.423 -0.8133 1.4083 -1.4284 30616TIP3 OH246470 8.426 8.395 19.212 0.4655 -0.3149 0.2797 30616TIP3 H146471 8.391 8.483 19.229 2.8160 0.7193 0.1614 30616TIP3 H246472 8.429 8.353 19.298 2.8335 1.1692 1.0058 30617TIP3 OH246473 4.832 6.962 0.379 0.0941 -0.4841 0.4840 30617TIP3 H146474 4.777 7.032 0.414 -0.1909 -0.5713 0.2108 30617TIP3 H246475 4.795 6.942 0.293 -0.4893 -1.7063 1.0004 30618TIP3 OH246476 3.707 2.223 2.264 0.5682 -0.1565 0.4251 30618TIP3 H146477 3.666 2.220 2.178 0.0033 -0.0647 0.6881 30618TIP3 H246478 3.801 2.219 2.246 0.4527 -0.1576 -0.1916 30619TIP3 OH246479 6.409 8.249 1.352 0.3193 0.1158 0.2488 30619TIP3 H146480 6.460 8.176 1.316 0.8514 0.2106 0.7842 30619TIP3 H246481 6.336 8.207 1.397 -0.3056 -0.0082 -0.8487 30620TIP3 OH246482 7.869 0.110 0.997 0.5346 0.2553 0.1121 30620TIP3 H146483 7.825 0.063 0.926 0.7757 -2.1607 1.4259 30620TIP3 H246484 7.803 0.169 1.032 -0.1891 0.0726 -0.9127 30621TIP3 OH246485 11.304 10.267 0.237 -0.6295 -0.2918 0.0038 30621TIP3 H146486 11.378 10.284 0.296 -1.4021 1.9459 0.4234 30621TIP3 H246487 11.323 10.181 0.199 1.3105 -0.5396 1.3860 30622TIP3 OH246488 0.497 1.302 0.732 0.1238 0.0858 0.1154 30622TIP3 H146489 0.451 1.341 0.806 0.5821 2.2639 -0.6664 30622TIP3 H246490 0.562 1.244 0.772 -0.9317 -0.3114 1.3262 30623TIP3 OH246491 1.834 7.010 20.944 0.6068 -0.5322 0.2732 30623TIP3 H146492 1.902 7.077 20.957 0.8071 -0.5975 -0.4111 30623TIP3 H246493 1.883 6.928 20.936 0.4180 -0.6348 0.1774 30624TIP3 OH246494 4.756 0.245 1.173 0.2008 0.7894 -0.3766 30624TIP3 H146495 4.754 0.277 1.083 -2.5696 0.9172 -0.3363 30624TIP3 H246496 4.685 0.291 1.217 0.7126 -0.1840 1.5756 30625TIP3 OH246497 5.498 4.846 3.228 0.2013 0.3788 -0.1171 30625TIP3 H146498 5.479 4.766 3.179 0.5352 -0.6233 1.3445 30625TIP3 H246499 5.414 4.872 3.265 0.5419 -0.8562 1.6399 30626TIP3 OH246500 9.203 10.864 1.646 0.7008 -0.0580 0.3203 30626TIP3 H146501 9.210 10.845 1.553 0.4324 -0.7919 0.4395 30626TIP3 H246502 9.143 10.797 1.680 2.2939 -1.0187 1.3677 30627TIP3 OH246503 2.277 0.069 22.100 -0.3064 -0.2468 -0.6316 30627TIP3 H146504 2.366 0.047 22.073 1.1333 2.4214 1.4479 30627TIP3 H246505 2.280 0.163 22.117 -2.7887 -0.5304 2.0490 30628TIP3 OH246506 4.925 9.490 18.992 -0.8570 0.4059 0.0183 30628TIP3 H146507 4.852 9.429 18.989 -0.1521 -0.4293 -0.6541 30628TIP3 H246508 5.002 9.437 18.973 -0.1440 1.3836 0.0698 30629TIP3 OH246509 2.660 7.977 3.662 0.1160 -0.2031 -0.1692 30629TIP3 H146510 2.654 8.072 3.655 0.7563 -0.2614 -1.8698 30629TIP3 H246511 2.674 7.947 3.573 0.3098 -1.8789 0.3926 30630TIP3 OH246512 1.240 3.449 2.209 -0.3753 -0.2511 -0.1181 30630TIP3 H146513 1.253 3.468 2.116 1.0043 0.3590 0.1766 30630TIP3 H246514 1.327 3.426 2.241 -0.6688 0.3795 1.2103 30631TIP3 OH246515 2.389 5.512 0.842 0.3002 -0.3270 0.6041 30631TIP3 H146516 2.460 5.546 0.788 -0.8726 -0.4861 -1.1054 30631TIP3 H246517 2.413 5.536 0.931 1.6754 1.0754 -0.1000 30632TIP3 OH246518 1.473 3.368 2.322 0.6932 -0.0994 0.0465 30632TIP3 H146519 1.490 3.276 2.345 -0.7750 -0.3406 0.2862 30632TIP3 H246520 1.423 3.403 2.396 0.3276 0.5815 -0.5027 30633TIP3 OH246521 5.128 9.435 2.910 0.1157 0.0735 0.6422 30633TIP3 H146522 5.138 9.481 2.993 -0.3464 1.5562 -0.0780 30633TIP3 H246523 5.063 9.487 2.862 -0.6522 -1.5154 -0.1209 30634TIP3 OH246524 0.802 10.763 3.539 0.0427 0.2329 0.0485 30634TIP3 H146525 0.799 10.771 3.634 -0.0841 -0.6901 0.1274 30634TIP3 H246526 0.797 10.669 3.522 -1.4861 0.4545 -0.9274 30635TIP3 OH246527 4.572 11.588 2.394 0.2955 -0.6801 -0.0425 30635TIP3 H146528 4.584 11.528 2.468 0.2314 -0.4504 0.1577 30635TIP3 H246529 4.524 11.537 2.329 -1.4559 -0.2787 0.8817 30636TIP3 OH246530 0.974 7.880 1.680 0.5628 -0.1483 0.8793 30636TIP3 H146531 1.044 7.822 1.711 -1.4394 -3.2203 -0.0039 30636TIP3 H246532 0.924 7.901 1.759 1.5673 0.8469 1.2768 30637TIP3 OH246533 6.331 9.129 4.124 -0.0801 -0.8363 0.1899 30637TIP3 H146534 6.320 9.197 4.057 1.1901 -0.1823 0.6111 30637TIP3 H246535 6.292 9.051 4.085 -0.7654 -0.0950 -0.6744 30638TIP3 OH246536 1.635 0.296 3.008 0.4548 0.0564 -0.2019 30638TIP3 H146537 1.699 0.308 2.937 0.2947 1.2693 -0.1562 30638TIP3 H246538 1.630 0.381 3.051 -0.7093 -0.2037 0.2141 30639TIP3 OH246539 9.480 2.240 3.045 0.0898 0.3612 0.4409 30639TIP3 H146540 9.530 2.182 3.103 1.8372 0.6772 -0.6631 30639TIP3 H246541 9.429 2.180 2.990 0.0435 -0.0252 0.9007 30640TIP3 OH246542 6.005 6.865 20.471 0.0568 -0.1855 -0.3962 30640TIP3 H146543 5.958 6.838 20.392 0.2381 0.9822 -0.9106 30640TIP3 H246544 6.041 6.783 20.506 -1.6845 -0.9980 -0.4179 30641TIP3 OH246545 3.883 7.148 1.549 -0.1241 0.1095 0.2360 30641TIP3 H146546 3.874 7.072 1.606 -0.6078 -0.1743 -0.2022 30641TIP3 H246547 3.969 7.139 1.509 -0.7971 -1.1118 -1.0586 30642TIP3 OH246548 6.649 0.841 20.911 -0.3132 -0.2540 -0.0042 30642TIP3 H146549 6.744 0.857 20.902 0.3448 -3.3228 0.4296 30642TIP3 H246550 6.641 0.792 20.992 -2.1736 -0.9148 -0.5490 30643TIP3 OH246551 6.628 7.623 3.912 0.3395 0.2792 -0.0758 30643TIP3 H146552 6.708 7.611 3.861 0.3349 -0.3648 0.0489 30643TIP3 H246553 6.626 7.546 3.969 -1.0360 -0.3781 -0.9683 30644TIP3 OH246554 4.938 6.708 21.714 0.6150 0.0704 0.1508 30644TIP3 H146555 4.878 6.777 21.684 0.6135 -1.1918 -3.0421 30644TIP3 H246556 4.880 6.637 21.743 0.5871 0.0304 -0.0027 30645TIP3 OH246557 8.528 4.185 2.583 0.3608 -0.3362 0.0288 30645TIP3 H146558 8.565 4.151 2.665 -0.5015 -1.8356 -0.1738 30645TIP3 H246559 8.604 4.204 2.529 0.9130 -0.4606 0.7411 30646TIP3 OH246560 6.451 7.291 1.041 -0.0986 0.4678 -0.4107 30646TIP3 H146561 6.392 7.332 1.105 0.0223 1.1466 -0.7357 30646TIP3 H246562 6.479 7.362 0.985 1.0909 0.1541 -0.2309 30647TIP3 OH246563 2.138 9.426 2.842 -0.0100 -0.2753 0.7358 30647TIP3 H146564 2.094 9.344 2.863 0.9312 -0.7697 0.8738 30647TIP3 H246565 2.204 9.436 2.911 -1.7131 1.9065 2.2000 30648TIP3 OH246566 9.650 11.423 3.662 -0.1518 0.2475 -0.4032 30648TIP3 H146567 9.711 11.476 3.713 -1.3718 0.3194 1.0700 30648TIP3 H246568 9.637 11.343 3.714 -1.2688 0.2183 -0.6867 30649TIP3 OH246569 4.519 4.504 2.733 0.0520 -0.4085 -0.3993 30649TIP3 H146570 4.465 4.442 2.685 0.9285 -0.1872 -1.7174 30649TIP3 H246571 4.506 4.588 2.688 -0.3134 0.1592 0.7220 30650TIP3 OH246572 9.266 9.067 0.664 -0.1263 1.1200 -0.3291 30650TIP3 H146573 9.351 9.045 0.626 -0.5639 0.7380 -1.1072 30650TIP3 H246574 9.287 9.119 0.742 0.7676 4.7095 -2.7357 30651TIP3 OH246575 2.319 3.113 19.288 0.1424 -0.0766 -0.0005 30651TIP3 H146576 2.392 3.130 19.348 0.8545 1.8953 -1.3151 30651TIP3 H246577 2.340 3.029 19.247 -0.2427 -1.3517 2.2372 30652TIP3 OH246578 10.554 2.012 21.651 -0.4684 -0.1925 -0.4424 30652TIP3 H146579 10.531 2.026 21.743 1.9311 -3.6979 0.8808 30652TIP3 H246580 10.630 2.068 21.636 0.8040 -1.5625 0.6270 30653TIP3 OH246581 4.137 9.853 1.025 0.3402 0.2734 -0.1420 30653TIP3 H146582 4.180 9.795 1.087 0.9832 -0.6185 -1.3769 30653TIP3 H246583 4.202 9.921 1.006 0.6647 -0.2093 -0.8289 30654TIP3 OH246584 3.283 2.278 2.466 -0.0706 0.7897 -0.2009 30654TIP3 H146585 3.345 2.337 2.423 -1.1591 2.4470 0.4020 30654TIP3 H246586 3.210 2.270 2.404 0.0841 0.0224 -0.2961 30655TIP3 OH246587 6.715 9.123 1.098 -0.6613 0.2334 0.3043 30655TIP3 H146588 6.728 9.029 1.114 -2.2756 -0.0163 0.3208 30655TIP3 H246589 6.665 9.153 1.174 2.2001 1.7700 1.7226 30656TIP3 OH246590 3.469 3.846 22.404 -0.0504 -0.4415 -0.8694 30656TIP3 H146591 3.525 3.907 22.453 -2.2119 2.6390 -1.9353 30656TIP3 H246592 3.527 3.808 22.338 1.2663 1.0520 -0.6323 30657TIP3 OH246593 5.641 0.478 3.246 -0.1191 0.1103 0.1519 30657TIP3 H146594 5.622 0.536 3.320 -1.7035 -0.6274 0.3643 30657TIP3 H246595 5.639 0.390 3.283 0.6748 -0.1875 -0.4745 30658TIP3 OH246596 5.341 2.640 3.622 0.2388 -0.1769 -0.1851 30658TIP3 H146597 5.338 2.735 3.620 -2.6419 -0.0685 2.4495 30658TIP3 H246598 5.354 2.614 3.530 2.4717 2.6688 -0.8020 30659TIP3 OH246599 2.859 0.617 0.013 0.1392 0.3314 -0.3388 30659TIP3 H146600 2.927 0.568 0.059 -0.0395 -1.7202 -2.0882 30659TIP3 H246601 2.905 0.662 -0.057 -0.0797 0.2472 -0.5391 30660TIP3 OH246602 6.342 7.120 0.453 0.2536 -0.3836 0.1396 30660TIP3 H146603 6.249 7.129 0.475 -0.0508 -0.1098 -1.1865 30660TIP3 H246604 6.342 7.095 0.361 1.5075 0.0446 0.0138 30661TIP3 OH246605 9.376 9.327 20.999 0.3897 -0.3436 -0.1792 30661TIP3 H146606 9.419 9.250 21.037 -2.1469 -0.7531 2.1929 30661TIP3 H246607 9.338 9.295 20.917 0.1702 -1.3934 0.3150 30662TIP3 OH246608 5.025 9.237 1.008 -0.7432 -0.1457 -0.1917 30662TIP3 H146609 4.973 9.280 1.076 -0.2802 1.1297 -0.6092 30662TIP3 H246610 4.960 9.200 0.948 -1.1517 -0.5955 0.5099 30663TIP3 OH246611 10.094 10.414 0.142 -0.1581 -0.2713 -0.5621 30663TIP3 H146612 10.050 10.455 0.216 0.4426 -0.9322 0.1922 30663TIP3 H246613 10.074 10.470 0.067 0.1723 1.0694 0.3168 30664TIP3 OH246614 9.282 6.370 19.743 -0.2640 -0.3215 -0.7207 30664TIP3 H146615 9.376 6.368 19.728 -0.0492 -1.5526 0.5303 30664TIP3 H246616 9.246 6.310 19.678 0.0560 -1.3891 0.0569 30665TIP3 OH246617 10.135 3.820 20.939 0.3704 0.1418 0.1038 30665TIP3 H146618 10.136 3.859 20.851 2.1883 -0.2339 -0.0711 30665TIP3 H246619 10.067 3.869 20.985 1.1014 2.0729 -0.7580 30666TIP3 OH246620 8.953 10.223 2.890 0.0137 0.0468 -0.2587 30666TIP3 H146621 8.927 10.144 2.937 3.4136 -1.6652 -0.9659 30666TIP3 H246622 8.898 10.223 2.811 0.2146 -1.8523 -0.4415 30667TIP3 OH246623 7.677 6.510 0.822 -0.5554 0.2892 0.7686 30667TIP3 H146624 7.716 6.582 0.872 0.3050 0.0115 0.5217 30667TIP3 H246625 7.726 6.509 0.740 -0.2148 -0.8977 0.9706 30668TIP3 OH246626 3.511 3.055 2.284 0.0767 0.3999 -0.1421 30668TIP3 H146627 3.587 3.060 2.225 -0.7598 2.1202 -1.1555 30668TIP3 H246628 3.435 3.061 2.226 -0.7873 1.8212 1.0558 30669TIP3 OH246629 3.287 0.994 3.211 0.4490 -0.4468 0.4078 30669TIP3 H146630 3.261 0.910 3.248 -1.1592 -1.3878 -2.6032 30669TIP3 H246631 3.356 0.973 3.148 0.0845 0.5090 -0.3287 30670TIP3 OH246632 3.861 6.964 22.268 0.3981 0.3020 0.7898 30670TIP3 H146633 3.903 6.953 22.353 2.1031 0.5689 0.0292 30670TIP3 H246634 3.781 7.013 22.287 1.0667 0.9228 2.1708 30671TIP3 OH246635 0.136 9.247 22.269 -0.5959 0.4603 -0.0839 30671TIP3 H146636 0.224 9.283 22.258 -0.7333 1.0955 0.7670 30671TIP3 H246637 0.136 9.210 22.358 -1.1813 0.4632 -0.0797 30672TIP3 OH246638 0.989 5.232 2.471 -0.2549 -0.2113 0.0192 30672TIP3 H146639 0.951 5.260 2.388 1.1467 -0.8724 -0.8806 30672TIP3 H246640 0.925 5.171 2.507 -1.2714 0.7252 -0.1408 30673TIP3 OH246641 1.464 3.965 2.982 0.2228 0.6026 0.5288 30673TIP3 H146642 1.394 3.931 2.927 1.1380 0.0046 -0.3028 30673TIP3 H246643 1.536 3.902 2.971 0.4724 0.5201 2.3311 30674TIP3 OH246644 10.474 10.502 2.599 -0.1548 0.5896 -0.1212 30674TIP3 H146645 10.380 10.495 2.580 -0.2737 -0.5004 0.7610 30674TIP3 H246646 10.503 10.411 2.607 0.9067 0.9313 -0.0321 30675TIP3 OH246647 1.440 9.952 2.713 0.9527 -0.4476 -0.3125 30675TIP3 H146648 1.486 9.870 2.695 0.0069 -0.6416 -2.0840 30675TIP3 H246649 1.507 10.020 2.699 1.1019 -0.8054 -1.4768 30676TIP3 OH246650 1.296 4.582 21.823 0.7654 -0.1197 -0.3057 30676TIP3 H146651 1.268 4.588 21.731 -0.8024 0.3985 0.1768 30676TIP3 H246652 1.330 4.669 21.844 -1.2421 0.5563 0.3059 30677TIP3 OH246653 9.225 4.660 2.955 -0.9893 0.6574 -0.8827 30677TIP3 H146654 9.246 4.752 2.939 -0.4737 0.3875 -1.8188 30677TIP3 H246655 9.305 4.613 2.934 -1.6984 -0.1409 -1.8634 30678TIP3 OH246656 5.964 4.800 20.496 0.4865 0.3164 0.1949 30678TIP3 H146657 5.978 4.749 20.576 1.0050 0.3426 0.1194 30678TIP3 H246658 5.896 4.863 20.521 0.0492 -0.2161 0.3705 30679TIP3 OH246659 11.077 9.517 2.809 -0.2288 -1.0249 0.1013 30679TIP3 H146660 11.098 9.504 2.716 1.3583 1.4760 -0.0041 30679TIP3 H246661 10.998 9.572 2.808 1.5946 1.7866 0.0217 30680TIP3 OH246662 6.930 9.499 2.556 0.0883 0.1842 -0.0455 30680TIP3 H146663 6.985 9.472 2.483 -0.6863 -0.2944 -0.4733 30680TIP3 H246664 6.861 9.433 2.559 0.1257 0.1751 1.1483 30681TIP3 OH246665 2.946 7.278 3.833 -0.1100 0.4267 0.3500 30681TIP3 H146666 2.885 7.277 3.907 0.0737 -0.8363 0.5005 30681TIP3 H246667 3.027 7.313 3.869 0.5386 -1.8501 1.2427 30682TIP3 OH246668 10.368 6.834 19.764 0.1547 -0.0357 0.1013 30682TIP3 H146669 10.361 6.917 19.716 4.1597 0.6522 0.4141 30682TIP3 H246670 10.303 6.842 19.834 -1.1540 1.7949 -1.2084 30683TIP3 OH246671 8.120 1.047 19.927 -0.1186 -0.2203 -0.7619 30683TIP3 H146672 8.128 0.975 19.865 1.7772 -2.6638 2.0318 30683TIP3 H246673 8.130 1.006 20.013 1.4230 3.4242 1.0144 30684TIP3 OH246674 6.112 4.142 20.949 0.1821 0.3004 -0.0329 30684TIP3 H146675 6.020 4.116 20.948 -0.0278 1.0266 -0.2170 30684TIP3 H246676 6.130 4.169 20.859 0.6711 -0.1550 -0.0742 30685TIP3 OH246677 7.164 6.513 4.523 -0.1938 0.1630 0.6567 30685TIP3 H146678 7.144 6.604 4.503 0.7728 0.1904 -0.2848 30685TIP3 H246679 7.163 6.509 4.619 -0.5078 1.0969 0.6997 30686TIP3 OH246680 11.318 8.328 3.068 -0.6849 0.4604 0.1259 30686TIP3 H146681 11.374 8.363 3.137 -0.4064 -0.1113 0.1892 30686TIP3 H246682 11.329 8.389 2.995 -0.0170 0.3781 0.1541 30687TIP3 OH246683 9.614 0.015 20.357 0.1972 0.4986 -0.1001 30687TIP3 H146684 9.667 0.095 20.360 2.7841 -1.0753 -0.7028 30687TIP3 H246685 9.656 -0.044 20.420 -2.1726 -0.1659 0.9784 30688TIP3 OH246686 0.761 6.157 3.439 -0.1528 0.3063 0.2187 30688TIP3 H146687 0.806 6.231 3.481 0.7142 0.3675 -0.7865 30688TIP3 H246688 0.831 6.103 3.403 -0.7518 -1.2569 1.2757 30689TIP3 OH246689 0.918 10.796 22.185 0.0079 0.2462 0.0704 30689TIP3 H146690 0.882 10.881 22.214 -1.0580 -0.0005 -0.4567 30689TIP3 H246691 0.848 10.734 22.204 0.9110 -0.5841 0.7414 30690TIP3 OH246692 10.830 5.457 0.788 0.5029 -0.1736 -0.1932 30690TIP3 H146693 10.748 5.483 0.828 0.8085 0.8136 -0.1871 30690TIP3 H246694 10.893 5.454 0.860 0.7849 0.4470 -0.4063 30691TIP3 OH246695 3.107 6.614 1.037 0.2010 0.1278 0.9494 30691TIP3 H146696 3.064 6.689 0.995 -0.2614 0.5747 2.1780 30691TIP3 H246697 3.127 6.645 1.125 -0.2403 -1.2906 1.5734 30692TIP3 OH246698 8.752 2.039 2.195 0.3790 -0.0436 -0.5419 30692TIP3 H146699 8.725 2.037 2.287 -0.5974 0.8124 -0.7956 30692TIP3 H246700 8.755 1.947 2.169 2.2424 -0.4137 0.7669 30693TIP3 OH246701 8.738 3.827 21.332 0.1763 -0.2599 0.4188 30693TIP3 H146702 8.741 3.919 21.309 -0.3154 -0.3030 0.1671 30693TIP3 H246703 8.698 3.784 21.256 -0.4974 -0.5427 0.9155 30694TIP3 OH246704 2.991 10.538 21.925 0.1616 -0.2928 0.0893 30694TIP3 H146705 2.976 10.463 21.983 -0.1226 -0.2488 0.0771 30694TIP3 H246706 2.998 10.613 21.985 -0.5510 -0.1869 0.0426 30695TIP3 OH246707 9.027 1.499 2.447 -0.5983 -0.6914 -0.1260 30695TIP3 H146708 8.952 1.495 2.507 -2.2595 -1.2560 -2.1230 30695TIP3 H246709 9.069 1.413 2.456 -0.4049 -0.5256 0.6899 30696TIP3 OH246710 6.236 3.082 21.821 -0.2491 0.1321 -0.5359 30696TIP3 H146711 6.155 3.134 21.825 -0.2290 0.1937 -0.9281 30696TIP3 H246712 6.250 3.067 21.728 0.2840 0.2659 -0.4802 30697TIP3 OH246713 4.930 7.925 19.906 -0.6038 -0.2184 0.0185 30697TIP3 H146714 4.987 7.928 19.829 -0.9574 1.4301 -0.2220 30697TIP3 H246715 4.990 7.934 19.980 -0.3292 -1.0994 -0.0801 30698TIP3 OH246716 0.741 5.270 19.173 0.0123 0.3381 0.7032 30698TIP3 H146717 0.745 5.279 19.269 0.9151 -0.0941 0.7220 30698TIP3 H246718 0.680 5.197 19.159 -0.8715 1.0259 0.8964 30699TIP3 OH246719 1.254 6.384 3.622 -0.2246 -0.2122 -0.5537 30699TIP3 H146720 1.161 6.364 3.611 0.1115 -1.2383 -1.7211 30699TIP3 H246721 1.296 6.299 3.634 0.6505 0.1911 -0.6745 30700TIP3 OH246722 5.362 0.395 21.103 0.3655 -0.2982 0.0213 30700TIP3 H146723 5.396 0.454 21.035 1.1727 0.7033 1.2605 30700TIP3 H246724 5.297 0.447 21.150 -3.0670 -2.1429 -2.2339 30701TIP3 OH246725 3.647 1.790 0.418 0.1838 -0.2629 0.1144 30701TIP3 H146726 3.742 1.786 0.425 0.1289 -0.5175 0.7609 30701TIP3 H246727 3.622 1.861 0.478 -0.2065 -1.6636 1.6681 30702TIP3 OH246728 6.933 5.951 20.802 0.2270 0.0394 -0.1521 30702TIP3 H146729 6.945 6.027 20.745 3.3232 -1.5264 -1.8599 30702TIP3 H246730 7.004 5.958 20.866 0.6085 -1.3670 -0.3831 30703TIP3 OH246731 8.926 0.131 0.239 -0.0936 -0.0092 -0.3652 30703TIP3 H146732 8.900 0.045 0.274 -1.5288 1.0149 1.2558 30703TIP3 H246733 8.880 0.138 0.155 -0.2459 -0.6614 -0.3405 30704TIP3 OH246734 10.730 0.811 21.968 0.1276 -0.0158 0.5219 30704TIP3 H146735 10.739 0.894 22.014 -0.5066 -0.0703 0.7603 30704TIP3 H246736 10.780 0.749 22.020 0.0215 0.0755 0.7324 30705TIP3 OH246737 8.280 9.849 1.625 0.1050 0.7430 -0.4082 30705TIP3 H146738 8.193 9.829 1.661 0.8222 0.2133 1.0766 30705TIP3 H246739 8.303 9.934 1.663 1.9271 -0.9243 2.5295 30706TIP3 OH246740 1.334 7.963 21.647 0.2805 0.6298 -0.4734 30706TIP3 H146741 1.326 7.945 21.553 -0.4167 -0.1737 -0.2721 30706TIP3 H246742 1.254 8.010 21.670 1.0810 2.0822 -0.5391 30707TIP3 OH246743 9.138 2.605 3.775 -0.1056 -0.0072 -0.0155 30707TIP3 H146744 9.131 2.510 3.785 -0.8667 0.2647 2.9509 30707TIP3 H246745 9.230 2.624 3.794 0.3416 -0.2103 -1.8208 30708TIP3 OH246746 7.012 8.148 21.500 -0.3883 0.0521 -0.0389 30708TIP3 H146747 6.994 8.168 21.592 -2.8299 0.2697 -0.5054 30708TIP3 H246748 6.991 8.230 21.454 0.2007 -0.2522 -0.8627 30709TIP3 OH246749 6.085 8.156 21.299 0.3217 0.5703 0.1121 30709TIP3 H146750 6.080 8.243 21.260 -0.1465 0.2223 -0.6211 30709TIP3 H246751 6.111 8.099 21.227 2.3238 0.3405 0.9444 30710TIP3 OH246752 5.036 5.285 20.949 0.4767 -0.1961 0.7115 30710TIP3 H146753 5.061 5.198 20.916 -0.0379 -0.0848 -0.0086 30710TIP3 H246754 5.119 5.327 20.972 0.8765 -0.2486 -0.5549 30711TIP3 OH246755 10.012 4.559 3.741 -0.3181 0.2140 -0.2873 30711TIP3 H146756 9.988 4.487 3.800 -1.9339 0.0210 -1.1354 30711TIP3 H246757 10.074 4.612 3.792 -2.4993 0.6981 2.0508 30712TIP3 OH246758 5.107 8.893 1.902 0.1722 0.1250 -0.3606 30712TIP3 H146759 5.105 8.965 1.839 3.5631 -0.5470 -1.4337 30712TIP3 H246760 5.072 8.818 1.854 0.7917 0.0910 -0.7755 30713TIP3 OH246761 0.940 3.239 19.559 -0.0128 -0.1676 0.0093 30713TIP3 H146762 1.003 3.174 19.590 -0.9376 -0.9307 0.3227 30713TIP3 H246763 0.859 3.218 19.605 -0.5043 0.8032 -0.3890 30714TIP3 OH246764 3.668 8.662 22.395 -0.0242 -0.9309 -0.1056 30714TIP3 H146765 3.583 8.685 22.431 -0.4418 2.6104 -2.7247 30714TIP3 H246766 3.731 8.707 22.451 -0.3192 0.3943 -0.7750 30715TIP3 OH246767 2.983 11.215 21.278 -0.3522 -0.1474 -0.2990 30715TIP3 H146768 2.930 11.190 21.202 -1.1536 -0.9636 0.5140 30715TIP3 H246769 2.924 11.209 21.352 -0.1204 2.5583 0.1983 30716TIP3 OH246770 1.155 5.521 2.839 0.0921 0.1021 -0.3530 30716TIP3 H146771 1.160 5.449 2.776 -0.3214 -0.0468 -0.2239 30716TIP3 H246772 1.240 5.564 2.834 0.6447 -0.8921 0.1653 30717TIP3 OH246773 10.847 11.356 3.134 0.2224 0.5846 -0.2991 30717TIP3 H146774 10.938 11.386 3.132 0.6849 -0.5903 1.0784 30717TIP3 H246775 10.809 11.401 3.209 -0.6140 1.7149 -1.3570 30718TIP3 OH246776 0.925 9.392 21.797 -0.2038 0.4360 0.2298 30718TIP3 H146777 0.914 9.297 21.789 -0.5578 0.6198 -2.3852 30718TIP3 H246778 0.918 9.409 21.891 0.4140 -2.1694 0.8348 30719TIP3 OH246779 10.900 7.545 1.136 -0.5048 -0.4221 0.0607 30719TIP3 H146780 10.908 7.630 1.093 -0.3532 -0.3298 0.2661 30719TIP3 H246781 10.983 7.501 1.118 -0.2603 -0.2048 0.6313 30720TIP3 OH246782 4.977 10.104 22.125 0.3320 -0.7092 0.2184 30720TIP3 H146783 5.032 10.182 22.127 -0.6099 -0.0409 0.7151 30720TIP3 H246784 5.037 10.032 22.144 1.3915 -0.2446 -1.1367 30721TIP3 OH246785 7.829 4.938 20.449 0.1321 -0.5043 -0.1692 30721TIP3 H146786 7.794 5.025 20.428 0.5515 -0.8591 -2.6324 30721TIP3 H246787 7.911 4.955 20.495 0.0962 0.4037 -0.4240 30722TIP3 OH246788 11.028 0.351 0.465 -0.1253 -0.3724 0.1327 30722TIP3 H146789 11.019 0.266 0.507 0.0332 -1.1977 -1.4013 30722TIP3 H246790 10.982 0.341 0.381 0.0331 0.9993 -0.1413 30723TIP3 OH246791 6.052 2.471 2.327 -0.6217 0.1052 0.1421 30723TIP3 H146792 5.971 2.446 2.373 -1.3497 -0.0933 -1.1887 30723TIP3 H246793 6.105 2.392 2.327 -1.1139 -0.2340 -0.3506 30724TIP3 OH246794 3.506 2.568 3.174 -0.2052 -0.2787 -0.2314 30724TIP3 H146795 3.457 2.486 3.182 -0.9239 0.0927 -0.7440 30724TIP3 H246796 3.598 2.541 3.175 -0.4315 -1.0671 -0.1108 30725TIP3 OH246797 3.401 9.344 2.501 0.2727 0.9668 -0.2067 30725TIP3 H146798 3.382 9.364 2.593 1.0045 -1.3372 0.5049 30725TIP3 H246799 3.479 9.395 2.482 -0.0869 1.7474 0.3108 30726TIP3 OH246800 7.554 0.739 3.203 0.3106 -0.7911 0.6444 30726TIP3 H146801 7.627 0.732 3.264 0.1121 0.0771 1.0056 30726TIP3 H246802 7.476 0.722 3.256 0.0558 0.9284 0.8969 30727TIP3 OH246803 11.335 6.876 1.976 0.0761 0.1493 0.5941 30727TIP3 H146804 11.310 6.858 2.066 -1.0013 -0.4776 0.1936 30727TIP3 H246805 11.332 6.790 1.933 -0.6007 0.6026 -0.3039 30728TIP3 OH246806 2.170 5.851 1.255 0.0380 0.3071 -0.1746 30728TIP3 H146807 2.231 5.906 1.304 -0.3318 0.2935 0.2981 30728TIP3 H246808 2.110 5.816 1.320 1.9772 -3.0325 0.0610 30729TIP3 OH246809 0.718 10.735 19.839 0.3999 -0.1559 -0.7999 30729TIP3 H146810 0.767 10.669 19.790 0.2667 0.2162 -1.4475 30729TIP3 H246811 0.738 10.818 19.795 1.8450 0.5122 0.9392 30730TIP3 OH246812 3.624 2.902 2.496 -0.7535 0.3763 0.0020 30730TIP3 H146813 3.555 2.896 2.562 -1.3214 1.6272 -0.4480 30730TIP3 H246814 3.584 2.947 2.422 -0.3651 -1.6900 -1.5718 30731TIP3 OH246815 3.514 7.057 4.025 -0.3292 0.6978 -0.9994 30731TIP3 H146816 3.457 6.980 4.010 -2.5012 1.3975 2.6100 30731TIP3 H246817 3.497 7.113 3.949 -2.6976 -0.1970 -1.2344 30732TIP3 OH246818 10.546 6.542 3.284 0.0178 0.5104 -0.8954 30732TIP3 H146819 10.560 6.613 3.222 -0.3167 1.5592 0.1928 30732TIP3 H246820 10.532 6.585 3.368 1.6734 -0.8898 0.1773 30733TIP3 OH246821 7.098 3.537 22.079 -0.4055 -0.8235 0.3300 30733TIP3 H146822 7.168 3.600 22.097 -1.2115 1.3654 -3.2072 30733TIP3 H246823 7.058 3.521 22.165 2.4978 0.0944 2.0180 30734TIP3 OH246824 5.359 0.998 22.521 -0.1746 -0.0582 -0.0786 30734TIP3 H146825 5.346 1.036 22.434 -0.4331 1.1869 0.4906 30734TIP3 H246826 5.446 1.026 22.547 -0.2836 -0.0429 0.2658 30735TIP3 OH246827 3.891 10.004 1.124 0.1421 -0.0711 0.1374 30735TIP3 H146828 3.890 10.096 1.149 0.6482 -0.2310 0.7958 30735TIP3 H246829 3.978 9.989 1.088 0.0493 -0.2829 -0.0030 30736TIP3 OH246830 7.037 2.632 20.082 -0.3827 -0.1451 -0.1074 30736TIP3 H146831 7.129 2.624 20.060 -0.3647 1.4509 -0.6951 30736TIP3 H246832 6.990 2.608 20.002 -0.5577 -2.2115 0.5518 30737TIP3 OH246833 1.255 1.869 0.486 -0.0304 -0.3418 -0.1977 30737TIP3 H146834 1.294 1.908 0.407 -0.4057 -2.6831 -1.6417 30737TIP3 H246835 1.323 1.878 0.553 1.8521 -1.5541 -1.8182 30738TIP3 OH246836 7.505 1.081 19.054 -0.1369 0.3360 0.2073 30738TIP3 H146837 7.456 1.131 18.988 1.7792 1.9943 -0.0346 30738TIP3 H246838 7.585 1.054 19.009 0.1142 -0.5954 1.1738 30739TIP3 OH246839 11.359 6.083 21.345 0.0796 0.6751 0.6507 30739TIP3 H146840 11.266 6.063 21.356 0.3071 -1.4233 -0.6802 30739TIP3 H246841 11.401 6.042 21.421 0.2739 -2.1114 -0.8286 30740TIP3 OH246842 0.585 8.382 1.621 -1.0904 -0.7788 0.1427 30740TIP3 H146843 0.649 8.411 1.556 -1.6455 -0.2824 -0.1983 30740TIP3 H246844 0.614 8.295 1.648 -1.0868 -1.1754 -1.0845 30741TIP3 OH246845 6.317 8.112 1.586 0.0819 0.6950 -0.4299 30741TIP3 H146846 6.224 8.099 1.566 0.3165 -3.2874 0.3546 30741TIP3 H246847 6.323 8.205 1.611 -3.0572 1.8783 -3.2308 30742TIP3 OH246848 7.308 0.105 0.952 -0.7009 0.1344 0.0998 30742TIP3 H146849 7.236 0.108 1.015 -0.0992 -0.1809 0.8050 30742TIP3 H246850 7.267 0.074 0.871 -1.3750 0.0559 0.4630 30743TIP3 OH246851 5.727 8.659 4.143 0.1086 -0.1056 0.1019 30743TIP3 H146852 5.785 8.673 4.068 1.4432 0.0845 1.1314 30743TIP3 H246853 5.644 8.699 4.117 0.9011 1.0079 -0.8147 30744TIP3 OH246854 7.217 3.849 3.183 0.3061 -0.2134 -0.5452 30744TIP3 H146855 7.177 3.936 3.181 1.4202 0.3195 -0.4817 30744TIP3 H246856 7.239 3.834 3.275 1.9420 0.3361 -0.8042 30745TIP3 OH246857 0.256 5.230 19.702 0.2866 0.0905 0.6709 30745TIP3 H146858 0.220 5.179 19.775 -0.1358 -0.0532 0.3678 30745TIP3 H246859 0.195 5.303 19.692 -0.0987 -0.3154 -0.0368 30746TIP3 OH246860 8.853 10.606 3.180 -0.0528 0.2122 0.5867 30746TIP3 H146861 8.855 10.589 3.274 0.4178 0.1769 0.5709 30746TIP3 H246862 8.914 10.543 3.142 -0.3197 0.1541 0.2454 30747TIP3 OH246863 10.206 2.826 0.119 0.3110 0.3040 0.0202 30747TIP3 H146864 10.204 2.756 0.183 0.5015 -0.3063 -0.6228 30747TIP3 H246865 10.287 2.812 0.070 1.1775 1.9190 0.8940 30748TIP3 OH246866 11.602 0.191 1.744 -0.0639 -0.1653 -0.6150 30748TIP3 H146867 11.564 0.140 1.672 0.4231 -1.3999 -0.0357 30748TIP3 H246868 11.567 0.150 1.823 2.1896 -1.1833 -0.0625 30749TIP3 OH246869 6.770 10.611 2.150 -0.0145 0.2038 0.0710 30749TIP3 H146870 6.770 10.589 2.243 0.2919 2.2358 0.6082 30749TIP3 H246871 6.863 10.620 2.127 -0.0926 -0.1144 -0.3870 30750TIP3 OH246872 7.254 9.748 19.709 0.4163 0.5071 -0.3547 30750TIP3 H146873 7.177 9.711 19.666 0.1055 0.9821 -0.2026 30750TIP3 H246874 7.237 9.736 19.803 0.8587 -0.0518 -0.3404 30751TIP3 OH246875 7.732 7.954 3.731 -0.4535 -0.0083 -0.1035 30751TIP3 H146876 7.754 7.873 3.686 0.4794 0.3086 -0.2458 30751TIP3 H246877 7.638 7.949 3.747 -0.2829 -1.4453 0.5470 30752TIP3 OH246878 3.789 6.491 1.834 -0.3156 0.4757 -0.3580 30752TIP3 H146879 3.788 6.533 1.920 0.9877 1.9320 -1.0084 30752TIP3 H246880 3.711 6.435 1.834 -0.8575 1.1527 1.4112 30753TIP3 OH246881 7.724 8.590 1.645 0.6072 -0.6582 0.5620 30753TIP3 H146882 7.636 8.558 1.663 0.8132 -0.9908 1.0149 30753TIP3 H246883 7.747 8.642 1.722 0.8965 -0.7659 0.5483 30754TIP3 OH246884 10.535 9.885 18.892 0.2564 0.5888 0.1168 30754TIP3 H146885 10.586 9.926 18.823 0.0172 2.2809 0.9002 30754TIP3 H246886 10.600 9.850 18.953 0.4635 0.2314 -0.3074 30755TIP3 OH246887 6.472 7.851 0.628 -0.9287 0.4794 0.1042 30755TIP3 H146888 6.436 7.819 0.711 -1.2875 0.0449 -0.2122 30755TIP3 H246889 6.565 7.864 0.646 -0.8969 -0.1326 0.4223 30756TIP3 OH246890 0.956 0.221 2.249 0.2490 -0.0462 0.0632 30756TIP3 H146891 1.009 0.251 2.323 0.5252 -0.6238 0.1013 30756TIP3 H246892 0.882 0.176 2.288 0.7559 -0.9681 -0.0079 30757TIP3 OH246893 2.911 4.980 20.576 -0.4498 -0.2525 0.4605 30757TIP3 H146894 2.888 4.966 20.484 -1.5367 2.1541 0.2801 30757TIP3 H246895 2.827 4.975 20.622 -0.5448 2.2514 0.7242 30758TIP3 OH246896 9.814 5.146 19.813 0.8036 0.4297 0.2968 30758TIP3 H146897 9.857 5.130 19.729 -0.4449 -2.7995 0.1302 30758TIP3 H246898 9.769 5.230 19.802 0.5525 0.0258 -2.3129 30759TIP3 OH246899 5.981 7.360 3.298 -0.5844 1.1373 -0.1373 30759TIP3 H146900 5.929 7.438 3.284 -0.0538 1.4317 -0.5023 30759TIP3 H246901 6.019 7.371 3.386 -2.3120 0.2193 0.7849 30760TIP3 OH246902 11.399 1.559 2.694 0.0324 -0.3308 -0.8863 30760TIP3 H146903 11.317 1.540 2.739 0.4528 -0.1135 -0.0241 30760TIP3 H246904 11.371 1.601 2.612 -0.7290 -0.6194 -0.7836 30761TIP3 OH246905 0.221 8.848 0.849 -0.0902 -0.0496 -0.8892 30761TIP3 H146906 0.292 8.878 0.906 -0.7288 0.7970 -0.5191 30761TIP3 H246907 0.239 8.755 0.836 0.2896 -0.1782 0.3950 30762TIP3 OH246908 6.108 9.442 22.012 0.2882 0.1292 0.6397 30762TIP3 H146909 6.183 9.430 22.070 -0.2252 -0.8629 1.1212 30762TIP3 H246910 6.103 9.361 21.961 1.9136 1.6925 -2.2808 30763TIP3 OH246911 0.644 1.098 1.192 0.1583 -0.0004 -0.8657 30763TIP3 H146912 0.596 1.180 1.191 0.4063 0.3103 2.2563 30763TIP3 H246913 0.593 1.041 1.251 3.1319 0.1835 2.2241 30764TIP3 OH246914 7.105 9.737 0.856 -0.0610 -0.3023 0.5195 30764TIP3 H146915 7.037 9.676 0.825 -0.7855 -0.4306 2.2565 30764TIP3 H246916 7.177 9.680 0.881 0.7342 -0.1670 -1.2972 30765TIP3 OH246917 5.458 10.443 18.806 0.0251 -0.4255 0.5356 30765TIP3 H146918 5.380 10.419 18.755 0.0385 1.2601 -0.3542 30765TIP3 H246919 5.532 10.419 18.750 0.0364 1.9231 -0.6135 30766TIP3 OH246920 1.205 0.230 19.904 -0.5365 -0.4712 0.1307 30766TIP3 H146921 1.130 0.290 19.910 -0.5109 -0.4741 0.5297 30766TIP3 H246922 1.218 0.200 19.994 -0.6918 -1.2509 -0.1008 30767TIP3 OH246923 2.519 10.483 1.956 0.2424 -0.6159 0.0438 30767TIP3 H146924 2.434 10.527 1.968 1.0339 0.5548 1.8800 30767TIP3 H246925 2.584 10.552 1.969 1.5082 -1.7028 -0.2788 30768TIP3 OH246926 0.032 10.193 21.577 0.0238 0.0188 -0.3995 30768TIP3 H146927 0.027 10.218 21.485 -1.0068 -0.1439 -0.4047 30768TIP3 H246928 0.086 10.114 21.577 -0.9839 -0.6941 -1.0382 30769TIP3 OH246929 6.440 1.426 21.416 -0.2660 0.2273 -0.2874 30769TIP3 H146930 6.523 1.404 21.457 -0.7253 -0.7111 0.1730 30769TIP3 H246931 6.458 1.427 21.322 0.2087 -0.1838 -0.2008 30770TIP3 OH246932 1.708 0.640 2.909 0.1812 -0.0709 0.1297 30770TIP3 H146933 1.709 0.706 2.839 -0.1403 0.3704 0.5400 30770TIP3 H246934 1.618 0.641 2.942 0.3356 -0.2704 0.5582 30771TIP3 OH246935 7.852 10.562 2.695 0.6516 -0.1508 -0.2811 30771TIP3 H146936 7.826 10.650 2.669 1.5090 0.4239 0.7651 30771TIP3 H246937 7.945 10.568 2.714 0.5827 -1.1273 0.4664 30772TIP3 OH246938 6.503 0.740 2.348 -0.5080 0.3012 -0.2317 30772TIP3 H146939 6.535 0.697 2.269 -0.1770 -0.1225 0.1320 30772TIP3 H246940 6.408 0.734 2.342 -0.4688 -0.3220 -0.2700 30773TIP3 OH246941 2.205 11.237 21.717 -0.5242 0.3295 -0.4482 30773TIP3 H146942 2.240 11.159 21.760 -2.9185 -0.5025 0.2016 30773TIP3 H246943 2.116 11.212 21.692 -0.1050 1.5860 -3.7749 30774TIP3 OH246944 4.952 5.237 2.614 0.2040 0.5306 0.3975 30774TIP3 H146945 4.989 5.314 2.572 -0.4372 0.3813 -0.4610 30774TIP3 H246946 5.019 5.209 2.677 1.6947 0.0829 -1.3115 30775TIP3 OH246947 8.867 6.734 21.619 0.0397 0.0366 0.0943 30775TIP3 H146948 8.828 6.672 21.558 -0.1144 -0.4840 0.7104 30775TIP3 H246949 8.844 6.700 21.705 -2.1570 2.2476 0.4908 30776TIP3 OH246950 0.877 4.420 3.097 -0.0330 -0.3752 0.5112 30776TIP3 H146951 0.924 4.368 3.161 1.0501 -0.2560 -0.1579 30776TIP3 H246952 0.920 4.400 3.013 0.4412 1.5837 0.2346 30777TIP3 OH246953 2.368 6.809 19.293 -0.0254 -0.2754 0.4643 30777TIP3 H146954 2.353 6.798 19.387 1.8821 0.3588 0.8770 30777TIP3 H246955 2.374 6.904 19.280 -0.4919 -0.3469 -0.3458 30778TIP3 OH246956 7.061 9.703 3.998 -0.2942 0.2926 -0.1613 30778TIP3 H146957 6.980 9.749 3.977 0.0488 0.4445 -1.1653 30778TIP3 H246958 7.101 9.685 3.914 -0.3271 -1.7033 0.1975 30779TIP3 OH246959 5.299 9.415 2.533 0.4601 0.7089 -0.2674 30779TIP3 H146960 5.373 9.380 2.583 0.7166 1.1275 -0.3519 30779TIP3 H246961 5.291 9.356 2.458 0.6362 0.5966 -0.1987 30780TIP3 OH246962 2.307 4.571 0.300 0.2921 -0.2255 -0.2216 30780TIP3 H146963 2.236 4.507 0.292 0.0196 0.0912 -0.3850 30780TIP3 H246964 2.305 4.620 0.217 0.1820 0.3097 0.0896 30781TIP3 OH246965 11.242 5.035 0.798 -0.1003 -0.1101 0.0066 30781TIP3 H146966 11.239 4.944 0.770 0.9847 -1.6420 4.1199 30781TIP3 H246967 11.324 5.043 0.846 -1.5942 2.0582 2.4556 30782TIP3 OH246968 7.636 11.158 20.342 -0.2865 0.1675 0.2771 30782TIP3 H146969 7.724 11.135 20.314 0.1724 0.0181 1.7509 30782TIP3 H246970 7.591 11.185 20.262 1.0655 0.1710 -0.5037 30783TIP3 OH246971 5.996 7.056 22.010 -0.5412 -0.0855 -0.0869 30783TIP3 H146972 5.994 6.997 21.935 2.1501 1.0249 -1.1948 30783TIP3 H246973 5.926 7.119 21.993 -1.0171 -0.7981 -0.8351 30784TIP3 OH246974 8.245 0.227 0.627 -0.3516 0.4382 0.1939 30784TIP3 H146975 8.326 0.176 0.636 -0.9487 -0.7447 -0.8807 30784TIP3 H246976 8.187 0.189 0.693 -0.7045 -0.0954 -0.4196 30785TIP3 OH246977 7.641 10.081 1.307 0.1580 0.1085 0.0715 30785TIP3 H146978 7.613 10.001 1.263 0.6825 0.6310 -1.2713 30785TIP3 H246979 7.561 10.131 1.319 -0.0258 -0.1473 -0.0881 30786TIP3 OH246980 5.195 6.753 2.881 0.2416 -0.3258 -0.0533 30786TIP3 H146981 5.103 6.730 2.868 -0.1766 1.9375 -1.7250 30786TIP3 H246982 5.193 6.843 2.913 1.8681 0.4798 -1.9864 30787TIP3 OH246983 7.969 0.232 2.159 -0.2240 0.3755 0.1386 30787TIP3 H146984 8.049 0.192 2.191 0.2511 1.9841 1.0848 30787TIP3 H246985 7.998 0.295 2.093 -0.7499 0.6349 0.1470 30788TIP3 OH246986 6.313 6.382 2.452 0.1758 0.0971 0.0689 30788TIP3 H146987 6.224 6.350 2.465 -0.1889 1.2825 0.7398 30788TIP3 H246988 6.302 6.463 2.402 1.0053 -0.4907 -1.0919 30789TIP3 OH246989 5.053 0.772 2.772 -0.2806 -0.5156 -0.2404 30789TIP3 H146990 4.977 0.727 2.734 0.2896 -0.5914 -1.3292 30789TIP3 H246991 5.115 0.780 2.699 0.2382 0.6974 0.3162 30790TIP3 OH246992 6.928 9.337 19.548 0.7000 -0.2127 0.1721 30790TIP3 H146993 6.894 9.356 19.460 0.8487 -0.0902 0.1399 30790TIP3 H246994 6.893 9.407 19.603 -1.4321 -1.6033 0.7349 30791TIP3 OH246995 2.434 2.502 0.152 -0.3374 -0.4144 0.4816 30791TIP3 H146996 2.424 2.461 0.237 -2.3461 -1.3552 -0.1424 30791TIP3 H246997 2.447 2.429 0.091 3.3681 0.3482 0.1768 30792TIP3 OH246998 2.808 5.601 20.526 0.6274 -0.1390 0.0039 30792TIP3 H146999 2.731 5.580 20.579 0.4936 0.1952 -0.0540 30792TIP3 H247000 2.861 5.521 20.527 -0.4714 -0.9430 -1.2578 30793TIP3 OH247001 4.783 5.952 1.961 0.1908 -0.7347 0.1466 30793TIP3 H147002 4.848 6.012 1.926 0.6967 -0.8970 0.8042 30793TIP3 H247003 4.831 5.895 2.020 -0.3772 -1.4636 -0.0770 30794TIP3 OH247004 9.919 4.728 19.929 0.2375 0.2589 0.2979 30794TIP3 H147005 9.947 4.716 20.020 -0.9446 0.6390 0.7301 30794TIP3 H247006 9.873 4.812 19.929 -1.0678 -0.4195 -0.3119 30795TIP3 OH247007 6.718 5.497 2.482 0.0143 0.0210 0.2909 30795TIP3 H147008 6.782 5.428 2.499 0.8281 0.8383 0.5943 30795TIP3 H247009 6.767 5.565 2.436 -0.4280 1.0009 1.2287 30796TIP3 OH247010 10.703 9.274 1.610 0.3824 0.8053 -0.0094 30796TIP3 H147011 10.732 9.281 1.701 -1.3644 -0.0727 0.6605 30796TIP3 H247012 10.770 9.222 1.567 1.5813 1.8111 0.5826 30797TIP3 OH247013 2.960 11.040 1.868 -0.6345 -0.3880 0.7459 30797TIP3 H147014 3.013 10.996 1.935 -0.0533 1.8705 1.8692 30797TIP3 H247015 2.900 11.096 1.918 0.7723 2.4542 -0.5350 30798TIP3 OH247016 4.205 4.712 2.874 0.1489 -0.0452 -0.3643 30798TIP3 H147017 4.152 4.713 2.794 2.8116 -1.4903 -2.3055 30798TIP3 H247018 4.285 4.760 2.851 0.8165 -0.1107 1.5958 30799TIP3 OH247019 6.737 4.190 3.257 0.3788 0.3004 0.5236 30799TIP3 H147020 6.795 4.128 3.301 0.8491 0.6036 0.3429 30799TIP3 H247021 6.649 4.162 3.281 0.6269 0.5384 1.7679 30800TIP3 OH247022 4.996 4.346 20.920 -0.3753 -0.0805 0.6161 30800TIP3 H147023 5.068 4.289 20.895 -0.7420 -0.4660 0.4279 30800TIP3 H247024 4.919 4.306 20.882 -1.0792 -1.0781 2.9105 30801TIP3 OH247025 11.388 9.774 2.172 -0.2117 0.0696 0.6443 30801TIP3 H147026 11.471 9.817 2.194 0.6646 -0.5988 -1.1292 30801TIP3 H247027 11.360 9.817 2.091 -1.9865 0.7345 1.5491 30802TIP3 OH247028 2.136 8.553 20.996 0.6832 0.2434 -0.5177 30802TIP3 H147029 2.123 8.468 20.954 -2.2788 -0.3854 1.3361 30802TIP3 H247030 2.083 8.614 20.944 -0.1068 0.1800 0.1894 30803TIP3 OH247031 0.792 7.688 21.798 -0.7191 0.0745 -0.7864 30803TIP3 H147032 0.772 7.643 21.715 2.1520 -0.9610 -1.0188 30803TIP3 H247033 0.885 7.674 21.811 -0.7615 1.6219 1.8479 30804TIP3 OH247034 7.594 6.909 2.455 -0.2138 0.7105 0.2901 30804TIP3 H147035 7.606 6.866 2.370 2.3931 2.4127 -0.3306 30804TIP3 H247036 7.530 6.854 2.501 0.9175 -2.2765 -1.4042 30805TIP3 OH247037 7.840 3.004 22.197 0.5312 -0.0936 -0.4706 30805TIP3 H147038 7.756 2.998 22.152 -0.0239 -0.3934 0.5529 30805TIP3 H247039 7.831 2.944 22.272 1.7924 -0.4142 -0.5518 30806TIP3 OH247040 3.181 2.099 22.431 0.4978 0.2325 -0.0446 30806TIP3 H147041 3.239 2.148 22.489 -0.8399 0.7374 0.9213 30806TIP3 H247042 3.219 2.011 22.427 1.2124 0.4963 0.7133 30807TIP3 OH247043 3.279 3.473 3.553 0.3745 -0.4081 0.2757 30807TIP3 H147044 3.304 3.559 3.521 0.8943 -0.7420 -0.2362 30807TIP3 H247045 3.352 3.416 3.528 0.9874 -0.6209 2.3675 30808TIP3 OH247046 3.306 11.320 21.591 -0.2745 0.1075 0.4699 30808TIP3 H147047 3.286 11.285 21.503 1.5344 0.3878 -0.0841 30808TIP3 H247048 3.348 11.248 21.636 0.6847 0.6036 0.3810 30809TIP3 OH247049 0.174 10.228 18.736 0.3991 -0.3841 -0.7918 30809TIP3 H147050 0.167 10.165 18.664 1.0670 0.1161 -1.3064 30809TIP3 H247051 0.134 10.308 18.700 0.9365 -0.0676 -0.6869 30810TIP3 OH247052 6.910 11.010 1.834 -0.6991 -0.0658 0.2195 30810TIP3 H147053 6.825 10.992 1.875 -0.1966 2.1839 2.4746 30810TIP3 H247054 6.947 11.081 1.886 2.2545 -0.4392 -1.1866 30811TIP3 OH247055 5.226 9.270 1.853 0.4098 0.4343 -0.0024 30811TIP3 H147056 5.159 9.326 1.816 -0.0582 0.9735 1.5714 30811TIP3 H247057 5.269 9.230 1.778 -2.5555 -1.0257 -1.0665 30812TIP3 OH247058 5.788 8.088 3.394 -0.3273 0.2145 -0.1578 30812TIP3 H147059 5.813 8.051 3.310 -0.5456 -0.0854 -0.0903 30812TIP3 H247060 5.852 8.158 3.409 1.5933 -1.6769 0.8518 30813TIP3 OH247061 6.315 3.118 22.102 0.6186 0.6584 0.1816 30813TIP3 H147062 6.340 3.152 22.017 -0.2552 2.3905 0.5749 30813TIP3 H247063 6.220 3.107 22.097 0.1858 2.9878 1.5878 30814TIP3 OH247064 5.061 4.139 21.457 0.4806 -0.0914 0.1662 30814TIP3 H147065 5.081 4.220 21.505 2.1797 -0.2408 -0.1994 30814TIP3 H247066 4.986 4.162 21.402 0.4070 0.9879 0.6793 30815TIP3 OH247067 6.795 2.094 2.257 0.2556 -0.1719 0.1297 30815TIP3 H147068 6.732 2.028 2.286 -2.5743 2.7575 1.2552 30815TIP3 H247069 6.865 2.091 2.322 -0.8617 -0.6634 1.3448 30816TIP3 OH247070 1.119 0.898 3.329 -0.3687 -0.2029 0.0473 30816TIP3 H147071 1.036 0.936 3.356 -1.1824 -2.6364 1.3019 30816TIP3 H247072 1.176 0.973 3.313 -2.5892 1.5208 -0.2149 30817TIP3 OH247073 5.092 3.801 0.939 0.1901 -0.0996 0.0903 30817TIP3 H147074 5.163 3.749 0.978 1.7859 1.5589 -0.4554 30817TIP3 H247075 5.133 3.843 0.863 -1.1820 1.4880 0.1758 30818TIP3 OH247076 0.914 10.653 19.577 -0.4786 0.7332 -0.7562 30818TIP3 H147077 0.902 10.569 19.622 0.2991 0.1421 -1.5994 30818TIP3 H247078 0.848 10.652 19.508 -0.5033 0.8440 -0.7328 30819TIP3 OH247079 4.191 3.182 1.553 0.4516 -0.1880 0.3942 30819TIP3 H147080 4.271 3.235 1.557 -0.5940 1.4765 0.2479 30819TIP3 H247081 4.166 3.182 1.461 -1.8931 2.8310 0.8987 30820TIP3 OH247082 2.508 10.551 1.316 0.1313 -0.4483 0.1836 30820TIP3 H147083 2.460 10.633 1.326 -3.0104 -1.7282 -2.4669 30820TIP3 H247084 2.456 10.487 1.364 0.0485 -1.6102 -1.3810 30821TIP3 OH247085 0.848 9.412 19.426 0.3798 0.2072 -0.0006 30821TIP3 H147086 0.895 9.422 19.509 0.7018 -0.6576 -0.0703 30821TIP3 H247087 0.760 9.445 19.445 1.2992 2.9418 -0.1975 30822TIP3 OH247088 3.551 9.449 0.783 -0.0337 0.0671 -0.4460 30822TIP3 H147089 3.564 9.442 0.689 3.1817 0.8570 -0.1893 30822TIP3 H247090 3.589 9.369 0.819 -3.0556 -1.2157 0.1898 30823TIP3 OH247091 11.112 6.884 2.371 0.0403 -0.7449 0.4175 30823TIP3 H147092 11.170 6.824 2.324 0.8030 0.3606 -0.1243 30823TIP3 H247093 11.044 6.907 2.307 0.1027 -0.5654 0.4141 30824TIP3 OH247094 4.340 5.177 1.763 -0.5892 0.2533 0.2762 30824TIP3 H147095 4.247 5.152 1.758 -0.1654 -1.2232 -0.9898 30824TIP3 H247096 4.360 5.208 1.675 0.7523 -1.9271 -0.2428 30825TIP3 OH247097 4.327 7.433 20.128 0.4182 -0.0862 0.0405 30825TIP3 H147098 4.330 7.528 20.136 1.2295 -0.0191 -0.8385 30825TIP3 H247099 4.418 7.407 20.114 0.4629 -1.1977 2.0856 30826TIP3 OH247100 2.933 10.521 20.334 -0.1038 -0.2686 0.4187 30826TIP3 H147101 2.869 10.591 20.319 -0.1282 -0.2032 0.8117 30826TIP3 H247102 3.017 10.562 20.317 0.0164 0.3712 2.3405 30827TIP3 OH247103 4.109 0.309 3.724 0.0066 -0.1498 -0.2559 30827TIP3 H147104 4.190 0.347 3.756 0.5945 -1.0615 -0.6042 30827TIP3 H247105 4.114 0.318 3.629 -1.2230 1.5629 -0.1915 30828TIP3 OH247106 7.526 7.285 3.119 0.1668 0.0173 0.0301 30828TIP3 H147107 7.534 7.279 3.024 -1.3903 1.7809 -0.2853 30828TIP3 H247108 7.512 7.379 3.136 2.9930 0.1954 2.2649 30829TIP3 OH247109 9.352 8.590 3.775 -0.5356 -0.3291 -0.1930 30829TIP3 H147110 9.321 8.501 3.764 -0.6695 -0.4599 1.0867 30829TIP3 H247111 9.435 8.582 3.822 -0.5232 0.2164 -0.1066 30830TIP3 OH247112 3.871 1.479 19.617 -0.3203 -0.5410 -0.0890 30830TIP3 H147113 3.798 1.439 19.663 -2.0335 1.0741 -1.2137 30830TIP3 H247114 3.838 1.493 19.528 1.1719 0.6989 -0.4956 30831TIP3 OH247115 1.562 6.055 22.094 0.5310 0.2861 -0.1144 30831TIP3 H147116 1.599 5.990 22.153 0.1095 0.1235 -0.0322 30831TIP3 H247117 1.624 6.128 22.097 -0.0238 0.7345 1.3589 30832TIP3 OH247118 9.325 2.410 2.025 -0.6537 -0.6945 0.2099 30832TIP3 H147119 9.328 2.316 2.007 2.7289 -1.1397 2.2776 30832TIP3 H247120 9.334 2.417 2.120 0.5567 1.7264 0.0053 30833TIP3 OH247121 0.493 6.105 18.798 0.3517 -0.4735 0.4218 30833TIP3 H147122 0.497 6.155 18.716 -0.5726 -2.3979 -0.8665 30833TIP3 H247123 0.543 6.026 18.781 -3.5079 -3.0866 -0.0164 30834TIP3 OH247124 6.784 1.630 3.258 -0.1518 -0.7848 -0.2925 30834TIP3 H147125 6.742 1.583 3.330 0.3670 -0.4162 0.2630 30834TIP3 H247126 6.721 1.696 3.231 0.5133 0.5899 1.3596 30835TIP3 OH247127 3.230 4.753 0.655 0.4721 -0.5802 -0.7222 30835TIP3 H147128 3.178 4.820 0.699 2.2231 -0.1882 0.9149 30835TIP3 H247129 3.179 4.729 0.578 -1.5668 0.5360 0.2039 30836TIP3 OH247130 6.507 0.623 3.153 0.2081 0.1369 -0.0948 30836TIP3 H147131 6.573 0.690 3.173 -0.7270 0.9884 0.2763 30836TIP3 H247132 6.520 0.603 3.061 -1.1193 2.8031 -0.9900 30837TIP3 OH247133 3.627 1.336 22.014 -0.0604 0.0117 -0.2836 30837TIP3 H147134 3.717 1.367 22.000 -0.3901 0.6361 -1.1336 30837TIP3 H247135 3.617 1.264 21.951 -0.8525 1.4175 -1.8669 30838TIP3 OH247136 6.611 3.624 0.583 0.0316 -0.1766 0.1847 30838TIP3 H147137 6.657 3.641 0.666 -0.0863 1.4252 -0.0413 30838TIP3 H247138 6.613 3.529 0.573 2.1686 -0.2462 0.8226 30839TIP3 OH247139 9.784 0.436 22.057 0.2488 0.0407 -0.1789 30839TIP3 H147140 9.807 0.414 21.967 -0.7194 0.1153 -0.4561 30839TIP3 H247141 9.812 0.527 22.068 0.6457 -0.0649 -0.3001 30840TIP3 OH247142 7.546 8.943 22.316 0.1270 -0.2475 -0.4692 30840TIP3 H147143 7.485 8.961 22.245 0.1456 0.7476 -0.2535 30840TIP3 H247144 7.588 9.028 22.333 -0.5827 -0.2091 1.3669 30841TIP3 OH247145 5.072 4.661 0.977 -0.5524 -0.1819 0.1042 30841TIP3 H147146 5.067 4.665 1.072 -0.8501 -2.8623 0.2788 30841TIP3 H247147 5.015 4.731 0.947 -1.2702 0.0489 1.8973 30842TIP3 OH247148 11.068 9.658 3.459 0.3313 -0.5759 0.3058 30842TIP3 H147149 11.060 9.714 3.537 -1.5934 0.7106 -0.7327 30842TIP3 H247150 11.035 9.573 3.487 -0.9139 0.0362 0.7974 30843TIP3 OH247151 9.779 4.846 3.290 0.5456 0.2331 -0.2966 30843TIP3 H147152 9.868 4.858 3.258 0.6209 -0.4240 -0.3431 30843TIP3 H247153 9.724 4.879 3.219 0.7473 3.1927 0.7840 30844TIP3 OH247154 7.501 8.994 1.038 -0.1004 -0.3140 0.9533 30844TIP3 H147155 7.435 8.950 0.985 1.6511 -2.1013 0.0884 30844TIP3 H247156 7.548 8.923 1.082 3.0026 0.5332 -0.6585 30845TIP3 OH247157 11.337 5.684 0.744 -0.3874 0.0313 0.1890 30845TIP3 H147158 11.259 5.642 0.780 -0.5641 -0.6063 -0.8896 30845TIP3 H247159 11.409 5.627 0.768 -0.4267 -0.0700 0.0692 30846TIP3 OH247160 1.498 11.003 21.759 0.0556 -0.4355 -0.2791 30846TIP3 H147161 1.565 10.966 21.702 -0.3727 -0.1007 -1.0179 30846TIP3 H247162 1.469 11.082 21.714 0.8502 0.7431 1.1938 30847TIP3 OH247163 5.098 9.048 19.247 0.5521 0.4893 -0.1470 30847TIP3 H147164 5.046 9.127 19.232 1.1681 0.7793 -0.8188 30847TIP3 H247165 5.048 8.978 19.205 0.6803 0.7623 -0.7622 30848TIP3 OH247166 7.200 10.923 19.345 0.1119 0.0254 0.2015 30848TIP3 H147167 7.233 11.004 19.307 -1.7401 0.5527 -0.3922 30848TIP3 H247168 7.222 10.856 19.281 -0.6739 0.5018 -0.5922 30849TIP3 OH247169 9.664 2.004 1.222 0.1905 0.6532 -0.6568 30849TIP3 H147170 9.757 2.005 1.245 0.0945 0.9021 -0.2660 30849TIP3 H247171 9.662 1.990 1.128 0.6093 0.1075 -0.5860 30850TIP3 OH247172 7.633 11.405 0.610 0.2413 0.1003 -0.1074 30850TIP3 H147173 7.593 11.384 0.525 0.2580 1.3033 -0.4202 30850TIP3 H247174 7.713 11.352 0.612 -0.9725 -1.8298 0.2453 30851TIP3 OH247175 5.188 5.227 2.796 0.4727 -0.4059 -0.5490 30851TIP3 H147176 5.158 5.222 2.887 -0.4442 -0.9709 -0.8667 30851TIP3 H247177 5.203 5.136 2.771 0.1968 -0.2988 -1.1189 30852TIP3 OH247178 1.259 1.467 1.178 0.4312 0.0081 -0.1986 30852TIP3 H147179 1.166 1.492 1.183 0.3827 -0.2058 0.0102 30852TIP3 H247180 1.299 1.508 1.254 0.1768 -1.2461 0.6436 30853TIP3 OH247181 8.731 10.228 20.229 0.2113 -0.4201 0.5794 30853TIP3 H147182 8.712 10.152 20.284 2.1679 0.1134 2.1415 30853TIP3 H247183 8.650 10.279 20.229 -1.0446 -2.3394 -0.2802 30854TIP3 OH247184 2.598 7.541 2.995 0.0680 0.1135 -0.6485 30854TIP3 H147185 2.617 7.635 2.992 -1.4163 0.4386 -1.0928 30854TIP3 H247186 2.600 7.513 2.904 1.0245 -0.4101 -0.4706 30855TIP3 OH247187 0.453 6.385 0.445 -0.3255 0.4819 -0.0301 30855TIP3 H147188 0.472 6.305 0.397 0.4022 0.9232 -0.4916 30855TIP3 H247189 0.426 6.355 0.532 -1.5640 -0.3238 -0.6489 30856TIP3 OH247190 11.324 6.484 21.693 0.0586 -0.1593 0.0807 30856TIP3 H147191 11.284 6.561 21.733 1.0602 2.6628 -3.7482 30856TIP3 H247192 11.251 6.425 21.675 -1.0775 0.8935 1.0999 30857TIP3 OH247193 6.893 8.534 1.762 0.1359 0.0909 0.7840 30857TIP3 H147194 6.874 8.517 1.854 0.2478 2.4059 1.3067 30857TIP3 H247195 6.810 8.563 1.725 0.4763 0.8918 0.6283 30858TIP3 OH247196 7.178 8.584 3.024 0.4085 0.2180 -0.2521 30858TIP3 H147197 7.135 8.660 3.062 1.3012 0.4227 0.3913 30858TIP3 H247198 7.120 8.556 2.953 -0.9585 0.2489 0.8169 30859TIP3 OH247199 6.354 8.000 1.826 0.0031 -0.1952 -0.6619 30859TIP3 H147200 6.348 8.045 1.742 1.3740 -0.7927 -1.1129 30859TIP3 H247201 6.263 7.981 1.850 -0.6353 2.5928 -0.5207 30860TIP3 OH247202 11.583 4.467 2.935 0.3805 0.8961 -0.2935 30860TIP3 H147203 11.619 4.446 3.021 0.8804 -0.7908 -0.8766 30860TIP3 H247204 11.505 4.520 2.954 0.5695 0.6885 1.1742 30861TIP3 OH247205 1.138 11.045 20.462 0.3963 0.0815 0.6316 30861TIP3 H147206 1.228 11.072 20.444 0.2969 0.5766 0.8478 30861TIP3 H247207 1.084 11.111 20.418 0.1429 -0.0475 0.7485 30862TIP3 OH247208 8.483 9.708 1.255 -0.6288 -0.6777 0.5629 30862TIP3 H147209 8.473 9.616 1.280 -0.7641 -0.6918 0.4608 30862TIP3 H247210 8.424 9.755 1.314 0.5157 -0.4967 1.6090 30863TIP3 OH247211 9.576 1.740 21.885 -0.3744 0.3916 -0.6692 30863TIP3 H147212 9.547 1.654 21.914 0.7926 -0.0768 -0.8284 30863TIP3 H247213 9.497 1.793 21.883 -0.8721 -0.2283 0.9786 30864TIP3 OH247214 4.707 9.869 0.656 0.6144 0.3762 0.0678 30864TIP3 H147215 4.734 9.807 0.588 2.3225 -0.2833 1.2512 30864TIP3 H247216 4.751 9.951 0.633 1.2732 0.1256 0.3949 30865TIP3 OH247217 8.373 1.057 1.308 -0.2659 -0.6218 -0.0451 30865TIP3 H147218 8.313 0.983 1.313 0.5667 -1.2882 0.5071 30865TIP3 H247219 8.443 1.028 1.250 -0.5160 0.1903 -0.7818 30866TIP3 OH247220 2.500 5.130 20.327 -0.3418 0.1275 -0.1292 30866TIP3 H147221 2.411 5.159 20.306 -0.6603 -0.0237 0.9431 30866TIP3 H247222 2.507 5.044 20.285 -2.2135 -1.7754 3.0305 30867TIP3 OH247223 7.314 8.118 1.733 -0.2616 0.2230 0.0329 30867TIP3 H147224 7.392 8.127 1.679 0.4785 -5.1098 -0.3101 30867TIP3 H247225 7.241 8.129 1.671 0.3424 0.8742 -0.5795 30868TIP3 OH247226 2.198 0.691 19.779 0.0250 -0.2746 0.4352 30868TIP3 H147227 2.273 0.739 19.814 0.1909 -0.8282 0.8613 30868TIP3 H247228 2.204 0.604 19.819 0.6370 -1.1991 -1.5640 30869TIP3 OH247229 1.410 6.614 19.779 -0.3091 -0.0253 0.1031 30869TIP3 H147230 1.442 6.524 19.765 1.2998 0.6448 -0.8386 30869TIP3 H247231 1.403 6.651 19.691 0.5342 1.2310 0.5311 30870TIP3 OH247232 11.465 9.158 0.877 0.1662 0.3548 0.0306 30870TIP3 H147233 11.370 9.168 0.884 -0.1361 -1.8827 0.0756 30870TIP3 H247234 11.479 9.117 0.791 1.0573 0.3824 0.1475 30871TIP3 OH247235 3.657 0.784 1.131 -0.2768 -0.4491 -0.2501 30871TIP3 H147236 3.674 0.690 1.138 1.2917 -0.3558 -1.8983 30871TIP3 H247237 3.617 0.795 1.045 2.9081 0.6694 -1.7659 30872TIP3 OH247238 1.738 4.000 2.746 0.1824 0.2522 0.0542 30872TIP3 H147239 1.693 3.924 2.784 0.5889 -0.4116 -0.7530 30872TIP3 H247240 1.807 4.021 2.808 -0.1424 0.1764 0.4446 30873TIP3 OH247241 1.959 8.699 22.332 0.3335 0.3557 0.7150 30873TIP3 H147242 1.978 8.793 22.342 -0.7093 0.7899 -0.9218 30873TIP3 H247243 1.889 8.696 22.266 0.2760 -1.5757 0.8177 30874TIP3 OH247244 4.874 2.658 22.250 -0.2339 0.4387 0.3367 30874TIP3 H147245 4.860 2.620 22.336 -0.6341 2.3849 1.1820 30874TIP3 H247246 4.839 2.747 22.256 0.7050 1.0022 -1.5040 30875TIP3 OH247247 5.949 4.924 0.929 -0.3233 -0.0770 0.6928 30875TIP3 H147248 6.019 4.871 0.966 0.3318 0.4098 0.1620 30875TIP3 H247249 5.890 4.861 0.887 0.3976 -0.3958 0.1486 30876TIP3 OH247250 10.320 0.653 2.162 0.0847 -0.3576 0.2316 30876TIP3 H147251 10.234 0.616 2.186 -0.2745 -1.0781 -1.9973 30876TIP3 H247252 10.373 0.641 2.241 -2.0318 0.8364 1.9843 30877TIP3 OH247253 10.736 0.735 22.401 0.3328 0.6476 0.9085 30877TIP3 H147254 10.792 0.676 22.350 -1.6241 -0.0332 -0.5682 30877TIP3 H247255 10.744 0.819 22.356 -0.4871 0.3267 0.1187 30878TIP3 OH247256 7.835 6.272 21.495 -0.1901 -0.2281 -0.3546 30878TIP3 H147257 7.874 6.264 21.582 -0.5476 -1.7680 -0.3117 30878TIP3 H247258 7.789 6.355 21.497 -0.3661 -0.3336 1.0023 30879TIP3 OH247259 11.281 4.847 22.437 0.1078 0.4131 0.4422 30879TIP3 H147260 11.359 4.880 22.392 -0.8396 0.6893 -1.0862 30879TIP3 H247261 11.313 4.776 22.493 1.4627 0.5887 -0.0885 30880TIP3 OH247262 1.434 10.690 20.675 -0.0355 -0.1222 0.3813 30880TIP3 H147263 1.526 10.667 20.687 -0.2048 -0.6216 0.7476 30880TIP3 H247264 1.413 10.748 20.748 1.0438 3.3130 -1.8096 30881TIP3 OH247265 2.561 1.264 2.822 0.2452 0.4070 0.0680 30881TIP3 H147266 2.591 1.331 2.760 0.0035 0.5219 0.0741 30881TIP3 H247267 2.466 1.270 2.819 0.2355 0.9109 0.9889 30882TIP3 OH247268 3.169 3.309 22.134 0.0044 0.4180 0.3817 30882TIP3 H147269 3.105 3.275 22.072 0.4253 2.2621 -1.1822 30882TIP3 H247270 3.253 3.274 22.104 -0.0802 -1.0046 1.6947 30883TIP3 OH247271 11.148 2.712 19.276 0.3824 -0.5451 0.2115 30883TIP3 H147272 11.158 2.672 19.190 1.7699 -0.7464 0.4527 30883TIP3 H247273 11.093 2.788 19.260 -2.1075 -2.3132 -0.3082 30884TIP3 OH247274 6.639 11.144 0.299 0.0503 -0.3772 0.0761 30884TIP3 H147275 6.670 11.208 0.363 1.4519 0.5645 -1.4285 30884TIP3 H247276 6.606 11.197 0.227 -0.7275 -1.3873 -0.3303 30885TIP3 OH247277 5.819 7.819 0.752 0.3467 -0.2756 -0.3495 30885TIP3 H147278 5.824 7.908 0.719 -1.0623 0.2587 0.7904 30885TIP3 H247279 5.901 7.806 0.799 0.3756 0.6004 -0.1373 30886TIP3 OH247280 2.289 9.328 20.315 -0.0872 0.4488 0.2917 30886TIP3 H147281 2.286 9.421 20.338 -0.4958 -0.0534 2.5218 30886TIP3 H247282 2.379 9.312 20.288 -0.3576 1.7608 -1.5845 30887TIP3 OH247283 5.576 7.776 18.381 0.0310 -0.6220 -0.2559 30887TIP3 H147284 5.580 7.857 18.431 -0.5818 -0.3181 -0.6948 30887TIP3 H247285 5.598 7.707 18.445 -1.3928 -0.3123 0.6031 30888TIP3 OH247286 5.174 10.105 0.829 0.3171 0.1910 0.1711 30888TIP3 H147287 5.219 10.067 0.753 0.0136 0.4754 -0.1493 30888TIP3 H247288 5.111 10.166 0.792 -0.0021 0.1511 0.6443 30889TIP3 OH247289 11.236 1.155 2.211 0.3083 0.4403 0.1116 30889TIP3 H147290 11.164 1.218 2.198 0.0433 -0.1655 -1.6104 30889TIP3 H247291 11.194 1.069 2.206 0.5547 0.0178 3.0976 30890TIP3 OH247292 2.876 5.848 1.886 0.2184 -0.4234 0.0344 30890TIP3 H147293 2.956 5.798 1.901 0.7230 0.4555 0.3733 30890TIP3 H247294 2.907 5.934 1.856 -0.6017 -0.1162 0.0460 30891TIP3 OH247295 11.323 5.221 1.575 -0.4726 0.5321 0.3455 30891TIP3 H147296 11.399 5.193 1.523 0.7963 1.4896 1.6106 30891TIP3 H247297 11.253 5.162 1.547 0.6493 -0.2259 -1.0590 30892TIP3 OH247298 11.405 9.063 1.755 -0.0137 0.1309 0.1580 30892TIP3 H147299 11.421 9.005 1.829 -0.7967 1.6644 1.5858 30892TIP3 H247300 11.365 9.006 1.689 0.0081 -1.1234 1.1818 30893TIP3 OH247301 2.073 6.326 0.775 -0.1532 0.2114 -0.4596 30893TIP3 H147302 2.034 6.264 0.837 -2.7848 2.5426 0.3982 30893TIP3 H247303 2.128 6.383 0.830 2.5319 -1.4047 -1.2873 30894TIP3 OH247304 10.308 7.035 3.254 -0.0288 -0.0042 0.2599 30894TIP3 H147305 10.387 7.088 3.245 0.1639 0.1212 2.2458 30894TIP3 H247306 10.260 7.049 3.172 0.6256 2.2150 0.1887 30895TIP3 OH247307 4.111 1.733 1.032 0.6490 -0.0690 -0.3995 30895TIP3 H147308 4.160 1.711 1.112 1.5075 0.8124 -0.6600 30895TIP3 H247309 4.065 1.652 1.009 1.6676 -0.8046 0.0796 30896TIP3 OH247310 7.746 8.181 0.325 -0.1308 -0.3650 -0.0653 30896TIP3 H147311 7.744 8.213 0.415 -0.8501 1.3838 -0.6532 30896TIP3 H247312 7.707 8.094 0.330 0.7232 -0.7137 1.4287 30897TIP3 OH247313 6.236 3.610 20.114 -0.2859 -0.3986 -0.5568 30897TIP3 H147314 6.274 3.683 20.163 -0.0861 -0.5022 -0.5515 30897TIP3 H247315 6.265 3.625 20.024 0.8141 -1.1450 -0.3419 30898TIP3 OH247316 8.837 6.577 19.637 0.4909 -0.5730 0.2745 30898TIP3 H147317 8.792 6.653 19.601 0.0741 -0.9679 -0.0427 30898TIP3 H247318 8.874 6.609 19.720 1.6375 0.3994 -0.5659 30899TIP3 OH247319 1.195 5.455 18.875 -0.0686 -0.0994 0.1446 30899TIP3 H147320 1.100 5.454 18.863 0.0267 -0.4132 -0.6128 30899TIP3 H247321 1.208 5.512 18.951 -0.7603 1.2356 -0.6963 30900TIP3 OH247322 0.128 1.194 18.569 -0.2387 -0.1024 0.6526 30900TIP3 H147323 0.156 1.274 18.524 -1.8751 -0.0552 -0.3918 30900TIP3 H247324 0.032 1.196 18.561 -0.4365 -1.1201 2.4494 30901TIP3 OH247325 6.326 0.429 3.820 0.0102 -0.2268 -0.1975 30901TIP3 H147326 6.380 0.490 3.770 -0.1894 -0.2697 -0.4699 30901TIP3 H247327 6.304 0.477 3.900 -0.8132 0.3723 -0.7637 30902TIP3 OH247328 11.472 6.625 1.583 -0.3506 0.0627 -0.0936 30902TIP3 H147329 11.484 6.716 1.610 1.4337 -0.3230 0.5903 30902TIP3 H247330 11.395 6.595 1.630 -1.5696 1.4832 -1.0990 30903TIP3 OH247331 6.600 1.734 2.604 -0.2719 -0.3544 0.0317 30903TIP3 H147332 6.564 1.654 2.642 1.7113 -1.0749 0.5064 30903TIP3 H247333 6.573 1.803 2.664 -0.0258 -1.0066 0.9132 30904TIP3 OH247334 4.564 5.731 2.239 -0.5302 -0.0109 0.2995 30904TIP3 H147335 4.558 5.817 2.279 0.2971 0.6914 -1.0050 30904TIP3 H247336 4.638 5.738 2.178 -0.2216 -1.7447 0.4175 30905TIP3 OH247337 5.900 8.657 3.954 0.3586 0.6489 0.6096 30905TIP3 H147338 5.978 8.712 3.949 -0.5353 2.1759 2.3289 30905TIP3 H247339 5.877 8.641 3.862 2.0215 1.1008 0.0692 30906TIP3 OH247340 8.938 1.275 20.321 -0.0698 -0.0295 -0.1406 30906TIP3 H147341 8.957 1.251 20.412 0.3267 -0.3522 -0.3079 30906TIP3 H247342 9.017 1.321 20.291 -0.3580 0.4382 -0.1971 30907TIP3 OH247343 8.386 1.575 0.025 0.0291 -0.0194 0.4789 30907TIP3 H147344 8.308 1.521 0.041 0.3134 -0.3066 0.9544 30907TIP3 H247345 8.455 1.511 0.008 0.3270 0.2007 0.8482 30908TIP3 OH247346 6.138 8.957 2.144 0.5514 0.0689 0.1945 30908TIP3 H147347 6.132 8.862 2.139 -2.9906 0.1153 1.1056 30908TIP3 H247348 6.185 8.974 2.225 -1.3058 -1.0081 1.5636 30909TIP3 OH247349 8.889 6.312 0.939 -0.2049 -0.3182 -0.0410 30909TIP3 H147350 8.860 6.404 0.938 2.5343 0.6091 -0.7958 30909TIP3 H247351 8.975 6.314 0.981 0.1565 -2.4803 -0.5609 30910TIP3 OH247352 9.834 6.575 2.817 0.2906 -0.2546 -0.0078 30910TIP3 H147353 9.903 6.566 2.751 0.6410 -1.4397 0.5006 30910TIP3 H247354 9.826 6.488 2.855 0.5746 0.5333 1.9954 30911TIP3 OH247355 11.450 9.422 21.903 0.1278 -0.3592 -0.5782 30911TIP3 H147356 11.472 9.510 21.873 0.7752 -0.2929 0.0629 30911TIP3 H247357 11.448 9.428 21.998 -0.4279 -0.9012 -0.5489 30912TIP3 OH247358 11.263 7.480 1.300 -0.8634 0.3423 0.0669 30912TIP3 H147359 11.173 7.459 1.327 -1.0588 -1.0725 -1.5256 30912TIP3 H247360 11.264 7.466 1.205 0.9857 0.5515 0.0136 30913TIP3 OH247361 5.728 6.473 2.660 0.5011 -0.2354 -0.5424 30913TIP3 H147362 5.782 6.552 2.668 0.2658 -0.1586 0.5231 30913TIP3 H247363 5.651 6.492 2.714 0.6750 -1.3914 0.1447 30914TIP3 OH247364 7.546 11.343 3.802 0.5508 -0.2167 -0.4636 30914TIP3 H147365 7.551 11.399 3.880 1.0755 -0.0368 -0.6180 30914TIP3 H247366 7.454 11.346 3.776 -0.1259 -2.0280 1.4155 30915TIP3 OH247367 2.908 5.012 2.597 0.7230 0.1734 0.9299 30915TIP3 H147368 2.930 4.957 2.522 0.4983 -0.6601 1.4622 30915TIP3 H247369 2.924 5.102 2.567 -0.4325 -0.0527 -0.4884 30916TIP3 OH247370 1.934 0.014 20.568 -0.3045 0.2240 0.0414 30916TIP3 H147371 2.003 -0.051 20.584 0.0813 0.2880 -1.2441 30916TIP3 H247372 1.946 0.079 20.637 -0.5088 -0.8995 1.1705 30917TIP3 OH247373 9.954 10.275 1.908 -0.0856 0.2192 0.0830 30917TIP3 H147374 9.924 10.282 1.817 0.8081 1.4216 -0.1502 30917TIP3 H247375 9.874 10.265 1.959 -0.8941 2.7784 -0.5646 30918TIP3 OH247376 6.440 1.488 0.129 0.2210 0.4821 0.1167 30918TIP3 H147377 6.390 1.422 0.082 -0.9600 1.1777 0.3348 30918TIP3 H247378 6.497 1.439 0.188 -1.0421 -0.3476 0.6846 30919TIP3 OH247379 5.782 3.945 22.180 0.0751 0.2121 0.4119 30919TIP3 H147380 5.850 3.897 22.133 1.4837 1.9623 0.5782 30919TIP3 H247381 5.825 4.024 22.212 -1.6362 0.6184 1.9318 30920TIP3 OH247382 7.295 0.428 19.659 -0.0501 0.0045 -0.1571 30920TIP3 H147383 7.375 0.476 19.683 0.3585 -0.6751 -0.1255 30920TIP3 H247384 7.326 0.339 19.640 -0.7464 -0.1535 -0.5675 30921TIP3 OH247385 7.206 2.807 20.744 0.1163 0.2266 -0.0087 30921TIP3 H147386 7.167 2.847 20.821 -1.4891 0.2137 -0.7739 30921TIP3 H247387 7.153 2.839 20.671 1.4324 0.0296 -1.0859 30922TIP3 OH247388 2.378 5.321 20.714 0.3574 -0.2493 -0.1719 30922TIP3 H147389 2.436 5.271 20.771 0.2580 -0.5198 -0.3080 30922TIP3 H247390 2.341 5.256 20.654 -0.9272 -0.2456 0.5977 30923TIP3 OH247391 1.696 9.220 19.609 -0.0144 0.0731 -0.1692 30923TIP3 H147392 1.612 9.220 19.654 0.4973 -0.4426 0.8197 30923TIP3 H247393 1.761 9.222 19.679 0.8351 -2.3493 -0.7827 30924TIP3 OH247394 3.280 9.894 0.387 0.3678 -0.1225 0.6307 30924TIP3 H147395 3.271 9.879 0.481 -2.1283 0.1259 0.4957 30924TIP3 H247396 3.374 9.884 0.370 0.8349 -0.4947 3.0703 30925TIP3 OH247397 9.858 11.376 19.653 -0.2975 -0.1513 0.0101 30925TIP3 H147398 9.885 11.306 19.713 -0.1410 -0.7903 -0.7918 30925TIP3 H247399 9.898 11.353 19.570 0.9778 1.6881 0.0724 30926TIP3 OH247400 3.422 3.837 0.905 -0.0461 0.4123 -0.3178 30926TIP3 H147401 3.398 3.859 0.815 -0.3389 -0.1845 -0.3906 30926TIP3 H247402 3.516 3.819 0.901 0.1903 1.5352 -0.2698 30927TIP3 OH247403 5.653 10.786 1.978 0.6600 -0.2124 0.0999 30927TIP3 H147404 5.604 10.769 2.059 1.2823 -1.5720 0.2190 30927TIP3 H247405 5.619 10.721 1.916 -0.7023 1.6058 -1.1652 30928TIP3 OH247406 1.037 4.130 1.618 0.1273 0.4032 0.1632 30928TIP3 H147407 1.119 4.164 1.654 -0.0255 -0.7767 1.7422 30928TIP3 H247408 1.062 4.092 1.533 0.9367 1.2600 0.0038 30929TIP3 OH247409 7.768 10.657 0.804 0.1098 0.1704 0.3382 30929TIP3 H147410 7.763 10.633 0.712 1.6733 0.2213 0.2171 30929TIP3 H247411 7.742 10.578 0.851 -0.3866 0.0462 -0.1382 30930TIP3 OH247412 6.288 8.067 0.968 -0.2926 0.1078 0.1400 30930TIP3 H147413 6.284 7.972 0.983 0.5237 0.2279 1.2193 30930TIP3 H247414 6.378 8.083 0.939 -1.0664 0.2686 -2.4662 30931TIP3 OH247415 10.201 11.604 3.274 -0.1773 0.2277 0.1071 30931TIP3 H147416 10.230 11.550 3.200 2.5203 3.6649 -1.6247 30931TIP3 H247417 10.248 11.569 3.349 1.6003 0.1735 -0.9865 30932TIP3 OH247418 5.670 8.077 1.521 -0.0241 -0.2220 0.0958 30932TIP3 H147419 5.653 8.029 1.603 -2.2944 0.5779 0.1683 30932TIP3 H247420 5.670 8.009 1.453 0.5963 -0.7417 0.5952 30933TIP3 OH247421 4.707 8.257 1.222 -0.3535 -0.0412 -0.9671 30933TIP3 H147422 4.787 8.302 1.197 -0.6057 0.4647 -0.8704 30933TIP3 H247423 4.686 8.292 1.309 -1.3336 0.7146 -1.4963 30934TIP3 OH247424 6.428 7.137 21.119 -0.0721 -0.0439 -0.3320 30934TIP3 H147425 6.508 7.117 21.167 0.3397 1.1856 -0.4705 30934TIP3 H247426 6.458 7.165 21.032 -0.5375 1.5228 -0.0318 30935TIP3 OH247427 2.765 2.448 2.331 -0.1758 -0.1049 -0.9108 30935TIP3 H147428 2.761 2.413 2.242 -1.1547 -0.3706 -0.7750 30935TIP3 H247429 2.754 2.542 2.320 -2.9934 -0.3373 -0.9432 30936TIP3 OH247430 2.589 9.783 20.898 0.1468 -0.5470 0.1357 30936TIP3 H147431 2.506 9.829 20.896 0.1453 -0.4959 0.9929 30936TIP3 H247432 2.566 9.691 20.881 -0.3629 -0.8734 2.3159 30937TIP3 OH247433 6.656 4.277 20.641 0.5997 -0.3546 0.2068 30937TIP3 H147434 6.585 4.279 20.577 -1.0416 -0.6165 1.9343 30937TIP3 H247435 6.726 4.329 20.601 -0.6884 0.2306 -1.3975 30938TIP3 OH247436 3.112 7.033 2.192 0.2614 0.1004 0.0230 30938TIP3 H147437 3.076 7.099 2.251 2.2434 -0.6380 2.2107 30938TIP3 H247438 3.036 6.993 2.152 -1.2336 0.5616 2.2130 30939TIP3 OH247439 0.586 0.388 2.353 -0.2351 0.0611 -0.2551 30939TIP3 H147440 0.594 0.297 2.384 2.2219 0.8853 1.9213 30939TIP3 H247441 0.616 0.385 2.263 -0.9644 -1.3987 -0.4774 30940TIP3 OH247442 5.884 7.306 18.939 0.3708 0.4598 0.5836 30940TIP3 H147443 5.956 7.246 18.957 -0.1467 -0.3600 -0.0427 30940TIP3 H247444 5.924 7.379 18.893 0.7784 -0.0766 0.0820 30941TIP3 OH247445 7.564 6.310 2.590 -0.1904 0.5795 0.1109 30941TIP3 H147446 7.565 6.261 2.673 -1.0827 0.7512 0.2358 30941TIP3 H247447 7.551 6.401 2.617 -0.1317 0.6808 -0.2016 30942TIP3 OH247448 8.879 10.759 22.093 0.1964 -0.6088 0.2378 30942TIP3 H147449 8.815 10.781 22.161 -0.5715 1.8033 -1.1168 30942TIP3 H247450 8.846 10.803 22.014 1.6387 -2.3460 -1.4468 30943TIP3 OH247451 8.954 8.343 21.566 -0.0773 0.3612 0.2641 30943TIP3 H147452 9.046 8.362 21.549 -0.4315 0.3054 -2.0897 30943TIP3 H247453 8.951 8.248 21.582 0.3807 0.5438 1.5767 30944TIP3 OH247454 9.565 4.707 2.078 -0.9399 0.5846 -0.2455 30944TIP3 H147455 9.619 4.634 2.108 0.0267 0.7016 -1.5854 30944TIP3 H247456 9.564 4.698 1.983 -2.9841 0.8234 -0.2915 30945TIP3 OH247457 7.938 9.860 22.086 0.0696 0.7730 -0.2167 30945TIP3 H147458 7.935 9.787 22.024 -1.5810 -0.0819 0.8243 30945TIP3 H247459 8.031 9.869 22.107 0.2915 -1.2253 -0.1499 30946TIP3 OH247460 6.124 10.512 0.354 0.3522 0.8221 0.1323 30946TIP3 H147461 6.037 10.546 0.335 -0.5295 -1.0583 0.5352 30946TIP3 H247462 6.124 10.423 0.317 2.1762 0.8553 -0.0394 30947TIP3 OH247463 11.537 10.446 0.323 -0.3319 -0.2569 0.1685 30947TIP3 H147464 11.629 10.423 0.335 -0.8926 -1.5444 2.8394 30947TIP3 H247465 11.517 10.420 0.234 1.3523 -2.1123 0.2729 30948TIP3 OH247466 6.315 5.899 22.145 -0.3388 0.1529 -0.4570 30948TIP3 H147467 6.331 5.820 22.092 0.2707 0.4793 -0.7700 30948TIP3 H247468 6.327 5.870 22.235 0.8770 0.1011 -0.6165 30949TIP3 OH247469 2.131 9.200 21.312 -0.1641 -0.2750 -0.3604 30949TIP3 H147470 2.091 9.279 21.274 -1.4055 -0.7741 -0.1411 30949TIP3 H247471 2.147 9.224 21.403 -0.7852 -0.3420 -0.2237 30950TIP3 OH247472 0.548 10.304 0.044 0.3185 -0.0133 -0.7953 30950TIP3 H147473 0.470 10.321 -0.010 0.1312 1.2313 -0.1675 30950TIP3 H247474 0.515 10.304 0.134 1.0945 0.9493 -0.4929 30951TIP3 OH247475 0.774 11.380 22.207 0.0667 0.0294 -0.5327 30951TIP3 H147476 0.842 11.444 22.189 -0.0074 -0.1732 -1.5926 30951TIP3 H247477 0.717 11.422 22.271 1.6665 -0.1332 1.0701 30952TIP3 OH247478 5.987 8.786 3.119 -0.5433 0.0460 -0.2225 30952TIP3 H147479 5.936 8.782 3.200 0.6677 1.1088 0.6383 30952TIP3 H247480 6.054 8.719 3.129 -0.1923 0.3973 -0.1909 30953TIP3 OH247481 6.723 10.848 20.758 -0.0186 0.6123 0.2004 30953TIP3 H147482 6.660 10.891 20.700 -0.8072 2.6376 2.4038 30953TIP3 H247483 6.776 10.793 20.700 -1.9397 1.0748 -2.1232 30954TIP3 OH247484 2.411 9.023 1.852 0.1157 0.0634 0.0657 30954TIP3 H147485 2.319 9.050 1.849 0.1535 0.1479 -0.4506 30954TIP3 H247486 2.456 9.086 1.796 0.2956 -0.7475 -0.7158 30955TIP3 OH247487 10.677 0.476 0.718 -0.2859 0.3301 0.1637 30955TIP3 H147488 10.690 0.473 0.623 1.6305 -0.4766 0.3924 30955TIP3 H247489 10.601 0.533 0.730 -0.4216 0.6617 -1.8342 30956TIP3 OH247490 11.037 0.257 1.271 0.0099 0.2745 -0.0999 30956TIP3 H147491 11.014 0.291 1.185 0.5430 -4.3177 -2.4014 30956TIP3 H247492 10.973 0.296 1.331 -1.8905 1.8974 -2.9725 30957TIP3 OH247493 11.048 0.732 3.278 0.2492 -0.0952 -0.3200 30957TIP3 H147494 11.032 0.712 3.185 0.9890 1.8420 -0.8980 30957TIP3 H247495 10.975 0.787 3.303 0.1712 -0.4322 0.2058 30958TIP3 OH247496 4.278 7.843 21.593 0.7576 -0.0962 -0.3595 30958TIP3 H147497 4.325 7.871 21.515 1.7089 0.4393 0.3748 30958TIP3 H247498 4.335 7.870 21.666 -0.8214 0.8145 0.5853 30959TIP3 OH247499 0.596 3.540 0.858 0.1261 0.2433 0.0358 30959TIP3 H147500 0.528 3.582 0.806 0.7306 -1.1429 -1.9842 30959TIP3 H247501 0.654 3.611 0.884 -0.1477 0.9649 -1.2706 30960TIP3 OH247502 2.021 6.228 0.306 0.3157 -0.4800 -0.2870 30960TIP3 H147503 1.965 6.187 0.373 0.2328 0.6020 0.3322 30960TIP3 H247504 2.091 6.269 0.356 0.7670 -0.4300 -0.9498 30961TIP3 OH247505 10.036 8.442 21.510 0.6413 0.1050 0.0315 30961TIP3 H147506 9.997 8.524 21.542 -0.0454 0.3539 -1.3432 30961TIP3 H247507 10.006 8.375 21.572 -0.2769 0.6258 0.1642 30962TIP3 OH247508 1.465 9.484 1.311 0.1925 0.0461 0.1915 30962TIP3 H147509 1.508 9.550 1.257 1.2334 -1.3362 -0.7597 30962TIP3 H247510 1.377 9.476 1.276 0.3687 0.2590 -0.2961 30963TIP3 OH247511 7.495 2.724 1.943 0.4218 -0.0111 -0.1168 30963TIP3 H147512 7.530 2.653 1.890 2.8087 1.1689 -0.2568 30963TIP3 H247513 7.460 2.786 1.880 -1.1578 -0.7651 -0.0199 30964TIP3 OH247514 3.196 7.054 3.036 -0.4855 0.1971 -0.1227 30964TIP3 H147515 3.194 6.964 3.067 -0.7612 0.2668 0.0660 30964TIP3 H247516 3.289 7.075 3.028 -0.4034 -0.5788 -1.5676 30965TIP3 OH247517 1.737 6.772 2.459 -0.3259 0.4129 0.4225 30965TIP3 H147518 1.733 6.713 2.535 -0.8636 0.9475 0.8102 30965TIP3 H247519 1.805 6.734 2.404 -2.6316 -2.3319 -0.8092 30966TIP3 OH247520 7.179 2.747 1.789 0.1328 0.2313 0.2030 30966TIP3 H147521 7.197 2.658 1.820 -0.7818 -0.2363 -0.5752 30966TIP3 H247522 7.261 2.776 1.750 0.3878 -0.3254 0.3200 30967TIP3 OH247523 2.399 3.615 -0.011 -0.1606 0.1887 0.5042 30967TIP3 H147524 2.492 3.615 0.010 0.3479 0.0254 -1.5454 30967TIP3 H247525 2.355 3.607 0.074 1.6715 0.4454 1.5230 30968TIP3 OH247526 0.181 2.324 1.122 0.5971 0.4202 0.2801 30968TIP3 H147527 0.204 2.235 1.149 1.3599 0.4625 -0.2010 30968TIP3 H247528 0.104 2.313 1.066 -0.2946 0.2279 1.5181 30969TIP3 OH247529 6.869 10.776 0.510 -0.4242 -0.2469 0.2885 30969TIP3 H147530 6.940 10.832 0.543 0.2547 -0.3386 -0.9370 30969TIP3 H247531 6.820 10.750 0.588 -1.2351 2.6556 0.8620 30970TIP3 OH247532 9.728 4.671 21.802 0.5353 0.4974 -0.0525 30970TIP3 H147533 9.692 4.590 21.766 0.2493 1.5974 -2.3605 30970TIP3 H247534 9.817 4.677 21.766 0.9556 0.7248 0.9560 30971TIP3 OH247535 0.472 7.712 1.566 -0.6099 0.2477 -0.3149 30971TIP3 H147536 0.511 7.690 1.481 0.1852 0.0074 0.1032 30971TIP3 H247537 0.542 7.696 1.629 -1.4678 -0.4628 0.4914 30972TIP3 OH247538 7.829 4.936 21.193 0.3111 -0.0525 -0.1908 30972TIP3 H147539 7.902 4.979 21.147 0.5629 0.1571 0.3831 30972TIP3 H247540 7.869 4.858 21.232 -0.1860 -0.9236 -1.3790 30973TIP3 OH247541 -0.001 3.710 19.842 0.3052 -0.2529 -0.0890 30973TIP3 H147542 0.049 3.655 19.782 0.2611 0.2998 -0.6404 30973TIP3 H247543 -0.033 3.782 19.788 1.0275 0.7472 0.7743 30974TIP3 OH247544 8.496 5.428 3.124 -0.3328 0.5148 0.5422 30974TIP3 H147545 8.495 5.523 3.140 -0.9063 0.5541 0.2936 30974TIP3 H247546 8.528 5.419 3.035 -0.5862 0.4943 0.4520 30975TIP3 OH247547 2.340 4.060 19.014 0.1048 0.0983 -0.1679 30975TIP3 H147548 2.394 3.994 18.970 0.3652 0.5015 -0.4502 30975TIP3 H247549 2.366 4.143 18.975 1.6564 0.7078 2.0151 30976TIP3 OH247550 2.226 6.944 2.631 0.4446 0.3616 -0.4102 30976TIP3 H147551 2.170 7.019 2.654 1.8435 0.9480 1.2917 30976TIP3 H247552 2.296 6.946 2.695 2.5921 -0.1938 -2.6076 30977TIP3 OH247553 1.730 1.591 21.442 0.5499 0.4448 0.2199 30977TIP3 H147554 1.718 1.587 21.347 -1.2240 -0.1148 0.4226 30977TIP3 H247555 1.825 1.601 21.454 1.3015 -2.8088 -1.5635 30978TIP3 OH247556 9.745 3.065 3.041 0.1243 0.2768 -0.0011 30978TIP3 H147557 9.706 3.006 2.977 0.5938 1.6692 -1.6437 30978TIP3 H247558 9.723 3.026 3.126 -1.4930 -1.0269 -0.9507 30979TIP3 OH247559 3.775 6.851 21.914 0.4526 0.2413 -0.0194 30979TIP3 H147560 3.752 6.762 21.888 -3.1325 0.6380 1.1910 30979TIP3 H247561 3.830 6.884 21.842 1.1085 -2.5903 -0.9313 30980TIP3 OH247562 1.710 11.118 3.216 -0.0595 0.2198 0.4845 30980TIP3 H147563 1.652 11.191 3.238 0.2584 1.0582 -1.2420 30980TIP3 H247564 1.776 11.118 3.285 -0.5447 1.0373 0.9661 30981TIP3 OH247565 2.213 7.358 1.364 -0.4494 -0.3699 0.1118 30981TIP3 H147566 2.269 7.409 1.422 -1.0926 -1.2110 1.5550 30981TIP3 H247567 2.159 7.422 1.319 -1.7877 0.2898 2.4506 30982TIP3 OH247568 4.524 5.520 19.464 0.2607 0.4267 -0.1393 30982TIP3 H147569 4.488 5.512 19.553 -1.5219 -0.1679 -0.8694 30982TIP3 H247570 4.607 5.474 19.468 -0.6102 -1.1611 0.8041 30983TIP3 OH247571 3.343 7.725 2.168 -0.1047 -0.4077 -0.3299 30983TIP3 H147572 3.411 7.670 2.206 -1.7308 -1.5447 1.0609 30983TIP3 H247573 3.307 7.673 2.097 -0.0376 -0.1213 -0.5765 30984TIP3 OH247574 8.988 9.122 18.867 0.2134 0.0599 -0.5049 30984TIP3 H147575 9.020 9.190 18.807 0.6842 1.5105 1.2843 30984TIP3 H247576 9.067 9.091 18.911 -0.3204 0.6492 0.9397 30985TIP3 OH247577 9.781 7.297 2.430 -0.2462 -0.0906 0.4468 30985TIP3 H147578 9.693 7.300 2.466 -0.4835 -0.4226 -0.1068 30985TIP3 H247579 9.786 7.373 2.372 0.2238 0.5947 1.3424 30986TIP3 OH247580 1.731 9.625 19.062 -0.1511 0.1867 0.0452 30986TIP3 H147581 1.682 9.596 18.985 1.2991 -1.3997 -0.3499 30986TIP3 H247582 1.779 9.703 19.031 -0.8727 0.5614 -0.1445 30987TIP3 OH247583 1.450 3.736 1.474 0.2811 -0.4007 -0.2497 30987TIP3 H147584 1.427 3.816 1.520 0.4142 -0.1483 -0.6106 30987TIP3 H247585 1.527 3.760 1.421 -0.8938 -0.1864 -1.9359 30988TIP3 OH247586 10.817 11.122 0.406 -0.1873 0.4069 -0.1694 30988TIP3 H147587 10.790 11.192 0.466 -0.6941 1.7854 -1.9172 30988TIP3 H247588 10.819 11.164 0.320 0.8341 -1.4227 -1.0876 30989TIP3 OH247589 8.170 4.008 22.088 -0.2425 0.1648 -0.2615 30989TIP3 H147590 8.159 4.099 22.061 1.4228 0.2411 -0.8268 30989TIP3 H247591 8.218 3.968 22.016 -0.9494 -1.1671 -0.0116 30990TIP3 OH247592 7.541 1.320 20.553 0.0529 -0.2254 0.5878 30990TIP3 H147593 7.472 1.301 20.489 0.5610 -0.3255 0.0661 30990TIP3 H247594 7.609 1.365 20.504 0.7204 -0.8408 0.9129 30991TIP3 OH247595 2.235 8.505 2.347 -0.0506 0.1786 -0.2868 30991TIP3 H147596 2.182 8.585 2.340 0.9152 0.8473 -0.2222 30991TIP3 H247597 2.246 8.492 2.441 0.5063 0.4669 -0.3076 30992TIP3 OH247598 8.404 2.551 2.874 -0.2845 -0.4960 -0.0896 30992TIP3 H147599 8.370 2.609 2.943 0.4697 -0.1578 0.0147 30992TIP3 H247600 8.468 2.496 2.919 -0.6909 -1.1217 -0.2786 30993TIP3 OH247601 4.652 8.650 0.652 0.1754 0.6122 -0.4496 30993TIP3 H147602 4.558 8.632 0.656 0.3844 -0.5206 -0.1150 30993TIP3 H247603 4.691 8.585 0.712 1.2016 0.7752 -0.9180 30994TIP3 OH247604 2.401 6.900 1.669 0.5937 0.1410 -0.1207 30994TIP3 H147605 2.428 6.881 1.759 0.1752 1.0334 0.2062 30994TIP3 H247606 2.325 6.958 1.678 -0.8337 -1.4955 -1.0289 30995TIP3 OH247607 10.083 5.289 0.506 0.5031 0.2887 0.2625 30995TIP3 H147608 10.121 5.202 0.511 1.2504 0.6763 1.6349 30995TIP3 H247609 10.150 5.342 0.463 -0.1369 0.1102 -1.0039 30996TIP3 OH247610 9.557 9.728 22.433 -0.1699 0.2160 -0.3669 30996TIP3 H147611 9.566 9.665 22.361 0.8807 0.5189 -0.5159 30996TIP3 H247612 9.643 9.770 22.439 -0.3665 0.4865 0.7991 30997TIP3 OH247613 5.577 8.000 0.570 0.1918 0.7883 0.3621 30997TIP3 H147614 5.516 8.073 0.576 1.1804 1.6143 0.7808 30997TIP3 H247615 5.522 7.922 0.574 -1.3364 1.3564 -4.0898 30998TIP3 OH247616 0.649 4.807 20.626 -0.3701 -0.4510 -0.2346 30998TIP3 H147617 0.597 4.783 20.702 0.3380 1.2061 0.8317 30998TIP3 H247618 0.591 4.864 20.575 -0.3691 -0.4496 -0.2340 30999TIP3 OH247619 6.573 10.049 3.559 -0.1384 -0.1222 0.4401 30999TIP3 H147620 6.548 10.127 3.608 0.5906 0.8354 -0.6739 30999TIP3 H247621 6.663 10.031 3.587 0.1908 0.2782 -0.3443 31000TIP3 OH247622 7.043 0.279 0.238 0.2109 0.0878 -0.0244 31000TIP3 H147623 7.129 0.284 0.197 -0.0895 -0.5582 -0.7339 31000TIP3 H247624 7.038 0.359 0.291 -0.1932 2.0411 -2.7756 31001TIP3 OH247625 7.013 2.113 3.397 0.4586 -0.0971 -0.0776 31001TIP3 H147626 6.982 2.057 3.468 -0.4336 1.1478 0.5734 31001TIP3 H247627 7.107 2.095 3.390 0.2476 -1.4178 0.2999 31002TIP3 OH247628 10.392 3.488 22.471 -0.0989 0.7501 0.3652 31002TIP3 H147629 10.456 3.434 22.517 -2.0926 -0.9967 1.3121 31002TIP3 H247630 10.365 3.553 22.535 -1.5160 -0.5288 1.1616 31003TIP3 OH247631 0.646 8.932 21.466 0.6037 -0.5283 -0.6215 31003TIP3 H147632 0.611 8.937 21.555 -1.1026 0.7702 -1.3092 31003TIP3 H247633 0.673 8.841 21.455 -1.4391 -1.3164 0.4128 31004TIP3 OH247634 10.258 4.022 1.304 -0.6647 0.0871 -0.4435 31004TIP3 H147635 10.176 4.069 1.313 -0.4389 0.8545 -2.0131 31004TIP3 H247636 10.232 3.932 1.284 -1.1319 0.2149 -0.4189 31005TIP3 OH247637 1.244 4.612 3.664 -0.2946 0.1553 -0.4284 31005TIP3 H147638 1.295 4.693 3.659 -1.0789 0.6391 -0.9592 31005TIP3 H247639 1.188 4.623 3.741 -0.8615 0.4073 -0.8688 31006TIP3 OH247640 2.237 8.822 19.497 -0.1499 0.1190 -0.2509 31006TIP3 H147641 2.191 8.863 19.570 1.4359 0.3228 0.6848 31006TIP3 H247642 2.186 8.743 19.477 0.4846 -1.0898 2.5042 31007TIP3 OH247643 3.934 4.786 2.298 -0.7695 0.5140 0.4442 31007TIP3 H147644 4.026 4.773 2.320 -0.8711 -0.2939 0.4377 31007TIP3 H247645 3.930 4.874 2.262 0.0427 0.4716 0.2295 31008TIP3 OH247646 0.577 3.911 18.889 0.1418 -0.0335 0.1170 31008TIP3 H147647 0.600 3.818 18.888 1.0273 0.1722 -0.4480 31008TIP3 H247648 0.483 3.913 18.907 0.0653 -1.0453 -0.1259 31009TIP3 OH247649 2.881 5.773 22.325 0.1024 -0.4270 -0.2047 31009TIP3 H147650 2.957 5.723 22.354 1.0087 1.0435 0.0541 31009TIP3 H247651 2.860 5.736 22.239 0.1163 -1.8863 0.3912 31010TIP3 OH247652 5.558 1.836 0.161 0.3553 0.0526 -0.2652 31010TIP3 H147653 5.482 1.881 0.198 0.1260 1.2852 -2.1317 31010TIP3 H247654 5.610 1.812 0.238 -1.0479 0.7161 0.9597 31011TIP3 OH247655 6.690 6.638 1.657 -0.1075 -0.2607 0.3096 31011TIP3 H147656 6.678 6.545 1.677 -1.8465 -0.2652 -0.5893 31011TIP3 H247657 6.646 6.684 1.728 -0.2340 -0.1469 0.1587 31012TIP3 OH247658 8.129 9.229 3.832 -0.2794 -0.4704 0.3621 31012TIP3 H147659 8.202 9.255 3.889 1.0786 -0.8946 -1.1036 31012TIP3 H247660 8.085 9.311 3.811 0.8788 0.0425 -0.1502 31013TIP3 OH247661 1.935 9.764 21.983 -0.0674 0.1043 0.0271 31013TIP3 H147662 1.871 9.833 22.001 -1.5605 -0.7509 -1.7150 31013TIP3 H247663 1.922 9.701 22.053 0.4016 0.9470 0.8934 31014TIP3 OH247664 5.162 0.852 21.071 -0.7417 -0.0460 0.5377 31014TIP3 H147665 5.164 0.930 21.126 -0.9866 -0.1430 0.6834 31014TIP3 H247666 5.159 0.886 20.981 -0.2750 0.1118 0.5781 31015TIP3 OH247667 5.253 8.820 20.435 -0.1392 -0.1400 -0.1184 31015TIP3 H147668 5.254 8.772 20.352 0.6738 -0.8675 0.2992 31015TIP3 H247669 5.345 8.838 20.453 -0.3511 0.4493 0.3746 31016TIP3 OH247670 10.874 9.870 0.204 -0.5371 0.1932 0.1515 31016TIP3 H147671 10.812 9.925 0.157 -0.9371 -0.7689 -0.4843 31016TIP3 H247672 10.833 9.855 0.289 -1.0438 -0.1814 -0.1527 31017TIP3 OH247673 6.675 11.314 2.042 -0.5373 -0.2229 0.2763 31017TIP3 H147674 6.745 11.292 1.980 0.2490 0.9593 0.7024 31017TIP3 H247675 6.647 11.402 2.014 0.7061 0.9029 2.3038 31018TIP3 OH247676 10.646 1.957 1.801 -0.3899 -0.0720 -0.0471 31018TIP3 H147677 10.694 2.025 1.849 0.0884 -0.7735 0.4903 31018TIP3 H247678 10.555 1.969 1.827 -0.3028 0.3488 0.0690 31019TIP3 OH247679 8.606 5.803 21.496 -0.4354 0.1249 0.4523 31019TIP3 H147680 8.592 5.831 21.406 -1.5662 0.3920 0.6960 31019TIP3 H247681 8.523 5.820 21.540 -0.4790 -1.6608 1.1263 31020TIP3 OH247682 11.223 4.784 19.452 0.0387 0.4019 -0.1895 31020TIP3 H147683 11.232 4.876 19.480 -0.1712 0.6047 -0.7719 31020TIP3 H247684 11.134 4.778 19.419 0.5939 0.4570 -1.8048 31021TIP3 OH247685 3.968 8.649 21.028 0.4273 0.0597 -0.0208 31021TIP3 H147686 3.914 8.598 21.089 1.2024 -1.3197 -0.4536 31021TIP3 H247687 3.932 8.629 20.942 -0.5261 1.8405 -0.0689 31022TIP3 OH247688 0.258 1.803 21.317 -0.4467 -0.3375 0.4153 31022TIP3 H147689 0.228 1.712 21.318 -0.0526 -0.5613 -2.2414 31022TIP3 H247690 0.201 1.847 21.380 -1.6944 -2.1041 0.5988 31023TIP3 OH247691 10.273 8.116 2.739 -0.0687 -0.3413 -0.1861 31023TIP3 H147692 10.260 8.211 2.732 0.9697 -0.2682 -1.6135 31023TIP3 H247693 10.219 8.090 2.814 -1.1126 1.2310 -0.3302 31024TIP3 OH247694 5.851 10.607 0.366 -0.3380 0.2165 0.4468 31024TIP3 H147695 5.763 10.630 0.336 -1.8088 -0.8423 3.5270 31024TIP3 H247696 5.885 10.687 0.406 0.2400 0.6926 -0.9545 31025TIP3 OH247697 6.384 9.025 0.225 0.1461 0.4457 0.2460 31025TIP3 H147698 6.410 9.078 0.149 0.2865 -0.3728 -0.2911 31025TIP3 H247699 6.353 9.089 0.289 0.3564 1.1812 -0.3660 31026TIP3 OH247700 6.963 3.257 0.342 0.4189 0.0623 0.6801 31026TIP3 H147701 7.019 3.329 0.315 0.2275 0.3914 1.1527 31026TIP3 H247702 6.982 3.245 0.435 -0.4504 0.3222 0.8991 31027TIP3 OH247703 8.608 2.595 1.531 0.3836 0.1290 0.2840 31027TIP3 H147704 8.662 2.671 1.555 0.4527 0.8261 -1.8528 31027TIP3 H247705 8.656 2.520 1.565 -0.5160 1.0232 3.9906 31028TIP3 OH247706 2.192 7.026 22.036 0.4649 -0.3453 0.5728 31028TIP3 H147707 2.252 6.974 21.982 0.5080 -0.4769 0.7420 31028TIP3 H247708 2.176 7.105 21.986 1.1179 -0.1200 0.7097 31029TIP3 OH247709 11.448 10.288 1.928 0.4392 0.8339 -0.3531 31029TIP3 H147710 11.364 10.270 1.885 1.1470 0.2520 -1.5627 31029TIP3 H247711 11.442 10.242 2.012 0.3348 -1.0296 -1.3244 31030TIP3 OH247712 6.034 3.698 2.982 0.2437 0.2425 0.0834 31030TIP3 H147713 5.982 3.659 3.053 0.2802 0.1733 0.0718 31030TIP3 H247714 6.087 3.764 3.025 1.7890 -1.1810 0.4739 31031TIP3 OH247715 7.442 10.471 0.210 0.1901 -0.0644 -0.2432 31031TIP3 H147716 7.371 10.415 0.242 -1.8049 1.3164 -1.9609 31031TIP3 H247717 7.410 10.503 0.126 2.6908 1.0150 -0.8476 31032TIP3 OH247718 0.905 6.544 21.503 -0.4934 -0.3081 -0.1073 31032TIP3 H147719 0.892 6.529 21.597 0.6992 -1.4394 -0.1021 31032TIP3 H247720 0.841 6.611 21.481 -2.2953 -1.5488 1.0590 31033TIP3 OH247721 5.440 10.368 22.256 -0.1242 0.1267 0.1709 31033TIP3 H147722 5.494 10.424 22.312 0.3535 -1.1671 1.0417 31033TIP3 H247723 5.498 10.342 22.185 0.3566 -1.0390 0.9594 31034TIP3 OH247724 3.229 0.308 19.780 0.1378 -0.2504 -0.5401 31034TIP3 H147725 3.161 0.284 19.717 0.4325 1.4644 -1.6033 31034TIP3 H247726 3.182 0.352 19.850 0.0510 0.1344 -0.8358 31035TIP3 OH247727 0.528 9.337 1.170 0.4949 -0.6337 0.3705 31035TIP3 H147728 0.435 9.338 1.144 0.6266 -1.3660 -0.1805 31035TIP3 H247729 0.572 9.295 1.096 1.1307 -1.1700 1.0464 31036TIP3 OH247730 6.138 2.428 0.117 -0.3915 0.6232 0.7380 31036TIP3 H147731 6.216 2.480 0.135 0.1808 0.9418 -2.1676 31036TIP3 H247732 6.068 2.492 0.103 -0.2662 0.5263 -0.4000 31037TIP3 OH247733 2.615 1.864 0.203 -0.3437 -0.1973 0.4815 31037TIP3 H147734 2.671 1.861 0.281 0.4001 0.7455 0.0018 31037TIP3 H247735 2.669 1.907 0.137 -0.1883 -2.7126 -1.1855 31038TIP3 OH247736 11.469 5.697 18.818 -0.4383 0.0924 0.2645 31038TIP3 H147737 11.375 5.684 18.806 -0.2461 -0.9059 -0.2381 31038TIP3 H247738 11.493 5.760 18.751 -0.4517 -0.9782 -0.7836 31039TIP3 OH247739 9.441 2.926 2.604 0.3980 -0.1506 -0.5447 31039TIP3 H147740 9.404 3.012 2.584 1.9865 0.3495 -1.5426 31039TIP3 H247741 9.400 2.867 2.540 -0.6229 -0.1308 0.0788 31040TIP3 OH247742 5.957 11.473 1.860 -0.1508 0.3579 -0.1831 31040TIP3 H147743 6.052 11.469 1.850 -0.0611 0.8033 0.4288 31040TIP3 H247744 5.925 11.500 1.774 0.2717 0.1871 -0.3996 31041TIP3 OH247745 10.360 4.850 2.488 -0.3709 -0.5348 -0.3374 31041TIP3 H147746 10.421 4.790 2.445 -1.3851 -1.4966 -0.4793 31041TIP3 H247747 10.354 4.924 2.428 1.8546 0.3355 0.4241 31042TIP3 OH247748 0.514 9.556 21.237 -0.4439 0.2789 -0.5372 31042TIP3 H147749 0.550 9.497 21.171 -2.5512 0.4475 -1.9337 31042TIP3 H247750 0.589 9.605 21.269 0.9113 -1.0831 -1.4704 31043TIP3 OH247751 1.812 6.177 22.419 0.6008 -0.2334 -0.1713 31043TIP3 H147752 1.887 6.137 22.463 0.7227 1.8052 1.6473 31043TIP3 H247753 1.850 6.229 22.349 0.7463 -0.4290 -0.2387 31044TIP3 OH247754 2.499 2.167 19.899 -0.3614 -0.1405 0.6429 31044TIP3 H147755 2.501 2.086 19.847 1.4415 -0.5351 1.2423 31044TIP3 H247756 2.553 2.147 19.975 -0.3058 1.4763 1.0507 31045TIP3 OH247757 4.842 9.066 20.734 0.4968 -0.1895 -0.2500 31045TIP3 H147758 4.884 9.035 20.653 0.5103 -1.0971 0.0873 31045TIP3 H247759 4.892 9.023 20.804 -0.3098 -0.4237 0.1897 31046TIP3 OH247760 10.792 2.060 3.764 0.4068 0.3302 -0.4192 31046TIP3 H147761 10.787 2.077 3.858 0.2867 0.1646 -0.3975 31046TIP3 H247762 10.882 2.028 3.751 0.0124 -0.9409 -0.1581 31047TIP3 OH247763 0.107 9.007 0.457 -0.1931 1.1448 0.3264 31047TIP3 H147764 0.104 9.026 0.363 1.2030 0.1147 0.0336 31047TIP3 H247765 0.195 8.970 0.471 -1.2515 -1.0915 1.5634 31048TIP3 OH247766 1.045 7.422 20.656 -0.8051 -0.3383 0.2652 31048TIP3 H147767 1.032 7.388 20.568 -3.0250 0.4427 0.2496 31048TIP3 H247768 0.982 7.375 20.710 0.2081 -0.4808 1.3840 31049TIP3 OH247769 10.974 1.251 3.812 -1.0573 -0.0785 0.1249 31049TIP3 H147770 10.976 1.328 3.755 -1.0088 -0.7833 -0.8604 31049TIP3 H247771 10.941 1.283 3.896 0.2797 1.2814 0.1656 31050TIP3 OH247772 0.382 9.959 1.363 -0.4986 -0.5141 -0.0551 31050TIP3 H147773 0.299 10.007 1.352 -0.1151 -0.0237 -0.9561 31050TIP3 H247774 0.447 10.027 1.380 -0.1087 -0.8000 -0.3891 31051TIP3 OH247775 7.480 5.574 1.962 -0.1239 -0.3867 -0.2826 31051TIP3 H147776 7.385 5.568 1.969 -0.1733 -0.0501 -0.6556 31051TIP3 H247777 7.506 5.627 2.038 0.0504 -2.7464 1.4310 31052TIP3 OH247778 1.042 8.245 18.623 -0.1509 0.1424 0.0248 31052TIP3 H147779 1.096 8.256 18.701 -0.3918 0.8314 0.1019 31052TIP3 H247780 0.997 8.329 18.613 -0.9248 -0.2910 -0.2454 31053TIP3 OH247781 7.273 2.049 3.244 0.2791 -0.7013 0.0013 31053TIP3 H147782 7.270 2.038 3.339 1.9152 0.5072 0.2421 31053TIP3 H247783 7.321 1.973 3.212 1.8315 0.0407 0.4444 31054TIP3 OH247784 2.327 9.000 21.414 -0.1065 -0.0473 -0.0869 31054TIP3 H147785 2.271 9.052 21.357 -0.1491 -0.5961 -0.5532 31054TIP3 H247786 2.325 9.046 21.498 0.2221 0.9421 -0.6151 31055TIP3 OH247787 1.708 5.366 2.242 0.0070 0.5145 -0.0692 31055TIP3 H147788 1.748 5.451 2.259 1.9196 -0.2315 -0.5212 31055TIP3 H247789 1.778 5.314 2.203 -1.6053 -0.7444 -1.4239 31056TIP3 OH247790 11.127 0.028 1.926 0.2558 0.4479 0.5084 31056TIP3 H147791 11.134 0.079 1.845 1.8695 1.4467 1.2490 31056TIP3 H247792 11.057 0.071 1.976 -0.3437 0.1792 -0.0726 31057TIP3 OH247793 9.541 9.214 0.016 -0.1416 -0.1320 -0.1659 31057TIP3 H147794 9.456 9.208 -0.027 -0.9128 -0.7817 1.3634 31057TIP3 H247795 9.523 9.189 0.107 1.2532 1.9635 0.7531 31058TIP3 OH247796 1.037 5.697 20.673 0.5270 -0.1928 0.2177 31058TIP3 H147797 1.062 5.657 20.589 -1.0195 -0.6516 -0.0549 31058TIP3 H247798 1.036 5.623 20.734 -0.1382 -0.1970 0.2122 31059TIP3 OH247799 0.419 1.480 21.558 0.0007 -0.5981 -0.1936 31059TIP3 H147800 0.470 1.463 21.637 -0.0419 -3.4046 -0.6710 31059TIP3 H247801 0.471 1.544 21.509 -0.4366 1.9341 2.4430 31060TIP3 OH247802 0.114 2.547 20.408 -0.3151 0.4351 -0.5402 31060TIP3 H147803 0.146 2.599 20.482 -0.3162 -0.0654 -0.1831 31060TIP3 H247804 0.087 2.612 20.343 -3.8279 1.0845 1.3114 31061TIP3 OH247805 0.437 10.750 2.026 0.3223 0.2652 0.2930 31061TIP3 H147806 0.478 10.796 1.953 1.5164 -1.1561 0.0340 31061TIP3 H247807 0.504 10.749 2.094 -0.5799 1.0708 1.2216 31062TIP3 OH247808 8.747 7.481 2.811 -0.3051 0.0408 0.4150 31062TIP3 H147809 8.675 7.534 2.845 -1.1676 0.7538 -2.2503 31062TIP3 H247810 8.809 7.544 2.775 1.0983 -0.6214 1.5691 31063TIP3 OH247811 0.313 4.401 1.376 0.7393 0.2157 0.2922 31063TIP3 H147812 0.366 4.475 1.346 2.1693 -0.4674 1.0324 31063TIP3 H247813 0.361 4.324 1.346 -1.2719 -0.4660 -1.4048 31064TIP3 OH247814 1.726 5.218 19.687 -0.6101 0.3123 0.1723 31064TIP3 H147815 1.804 5.179 19.725 -0.9128 -0.4864 0.0100 31064TIP3 H247816 1.759 5.281 19.623 -0.1058 0.7009 0.8045 31065TIP3 OH247817 5.870 3.303 0.373 -0.0945 0.5730 -0.2223 31065TIP3 H147818 5.964 3.309 0.392 0.0034 -0.4663 -0.3007 31065TIP3 H247819 5.849 3.385 0.328 0.6712 1.0182 0.2106 31066TIP3 OH247820 5.333 4.629 22.507 0.1148 0.1762 0.7958 31066TIP3 H147821 5.410 4.578 22.530 -0.6834 -1.1317 0.6748 31066TIP3 H247822 5.264 4.564 22.493 -0.2180 1.0055 -2.4219 31067TIP3 OH247823 1.527 11.471 18.991 -0.4375 0.8745 -0.5315 31067TIP3 H147824 1.476 11.430 19.061 1.4160 -0.9351 -0.1423 31067TIP3 H247825 1.482 11.445 18.910 -2.7342 3.1865 -0.1172 31068TIP3 OH247826 6.549 3.235 22.475 0.1402 0.0817 -0.1471 31068TIP3 H147827 6.536 3.154 22.524 -3.2860 -1.2946 -2.8529 31068TIP3 H247828 6.501 3.302 22.525 -0.4972 -0.5323 0.0790 31069TIP3 OH247829 10.061 10.050 21.524 -0.4289 -0.7595 0.2143 31069TIP3 H147830 10.077 10.109 21.451 -1.2604 -1.9049 -0.9452 31069TIP3 H247831 10.108 9.970 21.500 -2.9972 -2.1574 -0.5068 31070TIP3 OH247832 5.744 2.120 3.412 0.7105 -0.5620 0.3546 31070TIP3 H147833 5.827 2.130 3.460 1.1691 1.8527 -0.7847 31070TIP3 H247834 5.695 2.055 3.463 2.7273 -1.0441 1.8368 31071TIP3 OH247835 9.956 6.027 20.810 0.2587 -0.0358 0.6581 31071TIP3 H147836 9.991 6.064 20.891 1.6287 0.7431 -0.2409 31071TIP3 H247837 9.880 6.082 20.789 -0.2025 -0.3466 1.4816 31072TIP3 OH247838 3.215 7.729 19.754 -1.2072 0.1291 -0.5168 31072TIP3 H147839 3.303 7.705 19.782 0.1557 3.6610 -1.2866 31072TIP3 H247840 3.193 7.665 19.686 1.1787 -0.2432 -1.0125 31073TIP3 OH247841 6.065 5.378 4.966 0.8773 0.4076 -0.1344 31073TIP3 H147842 6.158 5.355 4.974 1.0720 1.3747 0.5610 31073TIP3 H247843 6.057 5.461 5.012 -0.1558 0.8233 -1.0390 31074TIP3 OH247844 3.161 10.143 3.085 0.3363 -0.3284 -0.4104 31074TIP3 H147845 3.079 10.155 3.132 0.4298 0.0594 -0.3434 31074TIP3 H247846 3.229 10.158 3.151 0.4815 -2.5238 0.0277 31075TIP3 OH247847 6.212 4.202 1.519 -0.2328 -0.1758 -0.3297 31075TIP3 H147848 6.294 4.155 1.505 -1.5571 -2.7648 -0.0047 31075TIP3 H247849 6.201 4.203 1.614 0.2459 1.8137 -0.2420 31076TIP3 OH247850 5.243 7.960 2.112 -0.6255 -0.4350 0.1008 31076TIP3 H147851 5.334 7.934 2.125 -1.0399 -1.1457 1.8728 31076TIP3 H247852 5.244 8.056 2.121 -0.2790 -0.5687 1.9888 31077TIP3 OH247853 10.694 2.160 0.618 -0.0166 -0.2745 -0.4430 31077TIP3 H147854 10.706 2.080 0.669 1.0800 0.5252 0.6034 31077TIP3 H247855 10.733 2.140 0.533 -1.8374 -1.6062 -1.0287 31078TIP3 OH247856 7.228 7.043 20.178 0.0101 -0.2075 -0.1496 31078TIP3 H147857 7.294 7.111 20.165 0.4113 -0.1931 1.6900 31078TIP3 H247858 7.156 7.068 20.121 0.7568 0.9382 -0.6172 31079TIP3 OH247859 2.230 8.967 20.416 0.1617 0.0574 0.1280 31079TIP3 H147860 2.321 8.977 20.445 1.1847 -1.2454 -2.2701 31079TIP3 H247861 2.222 9.027 20.342 -1.0920 0.4473 0.5513 31080TIP3 OH247862 4.417 8.325 0.558 -0.4870 0.1038 -0.3244 31080TIP3 H147863 4.425 8.396 0.622 -0.9491 0.4829 -0.6762 31080TIP3 H247864 4.421 8.245 0.609 -1.2892 0.4088 0.2322 31081TIP3 OH247865 6.669 7.966 21.632 0.2964 -0.4858 0.3252 31081TIP3 H147866 6.606 7.936 21.566 -0.1897 0.7753 0.1990 31081TIP3 H247867 6.616 7.983 21.709 0.5705 0.0164 0.4048 31082TIP3 OH247868 8.703 8.459 1.809 -0.1564 -0.2998 0.5853 31082TIP3 H147869 8.781 8.403 1.819 2.3112 2.7667 0.0003 31082TIP3 H247870 8.737 8.548 1.810 -3.3086 1.1890 -2.7034 31083TIP3 OH247871 8.071 2.992 21.075 0.0390 -0.2230 -0.9814 31083TIP3 H147872 8.151 3.033 21.043 0.4527 0.9390 1.3724 31083TIP3 H247873 8.100 2.910 21.115 -0.1728 -0.5125 -1.4045 31084TIP3 OH247874 1.764 1.900 21.830 0.3053 0.8081 0.4745 31084TIP3 H147875 1.742 1.875 21.741 1.2651 -0.0334 0.4536 31084TIP3 H247876 1.708 1.846 21.886 1.4105 -0.4600 0.4027 31085TIP3 OH247877 2.235 10.869 20.269 -0.1362 0.7560 -0.5172 31085TIP3 H147878 2.213 10.779 20.246 -0.0082 0.1845 1.4344 31085TIP3 H247879 2.158 10.920 20.244 -1.1649 -0.2632 0.4560 31086TIP3 OH247880 8.165 9.711 2.842 -0.3151 -0.8997 -0.6281 31086TIP3 H147881 8.153 9.711 2.937 -1.6447 -1.2569 -0.7804 31086TIP3 H247882 8.076 9.713 2.806 0.1815 -0.1798 -1.8722 31087TIP3 OH247883 5.168 3.407 1.045 -0.4240 0.3600 -0.1700 31087TIP3 H147884 5.088 3.452 1.018 -1.5140 -0.1146 2.0587 31087TIP3 H247885 5.225 3.477 1.078 -0.5458 0.5142 -0.2828 31088TIP3 OH247886 10.048 6.221 0.455 -0.0869 -0.0879 -0.5171 31088TIP3 H147887 10.101 6.142 0.460 -1.4213 -1.0561 -1.1564 31088TIP3 H247888 10.098 6.286 0.506 2.2216 -0.6204 -1.9368 31089TIP3 OH247889 2.098 6.689 2.579 -0.1940 -0.4970 -0.3155 31089TIP3 H147890 2.161 6.754 2.608 0.9292 -0.9238 -1.6738 31089TIP3 H247891 2.090 6.704 2.485 -0.1514 -2.0892 -0.6044 31090TIP3 OH247892 10.237 11.313 1.612 -0.3585 -0.5116 -0.0177 31090TIP3 H147893 10.330 11.335 1.622 0.0936 -2.0772 -0.4800 31090TIP3 H247894 10.227 11.294 1.519 -1.2359 -0.0196 -0.0318 31091TIP3 OH247895 8.076 10.838 1.243 0.2535 0.1486 0.3715 31091TIP3 H147896 8.152 10.860 1.188 -0.3814 -1.1491 -1.1140 31091TIP3 H247897 8.019 10.915 1.237 -0.9579 -0.7935 -2.9795 31092TIP3 OH247898 5.596 0.538 0.424 -0.0774 -0.0790 -0.6192 31092TIP3 H147899 5.509 0.511 0.395 -0.7106 0.2292 0.8997 31092TIP3 H247900 5.613 0.484 0.501 1.4328 -0.6964 -1.3401 31093TIP3 OH247901 9.006 3.739 2.680 0.3348 -0.3760 -0.1017 31093TIP3 H147902 8.958 3.722 2.761 0.6128 0.8193 0.3366 31093TIP3 H247903 9.098 3.743 2.707 0.6164 -1.7681 -0.7862 31094TIP3 OH247904 1.260 10.820 21.441 -0.0501 -0.0667 -0.2248 31094TIP3 H147905 1.247 10.910 21.411 0.3443 0.0603 -0.0112 31094TIP3 H247906 1.355 10.810 21.449 -0.1393 -0.1433 0.8577 31095TIP3 OH247907 2.002 5.691 1.898 -0.1331 0.1666 0.6287 31095TIP3 H147908 2.000 5.773 1.947 -1.4361 -0.7353 2.2072 31095TIP3 H247909 1.968 5.714 1.811 -0.1892 1.3395 0.9439 31096TIP3 OH247910 3.841 6.409 3.464 -0.0990 -0.1768 0.0713 31096TIP3 H147911 3.746 6.422 3.462 0.0072 0.8697 0.9661 31096TIP3 H247912 3.871 6.464 3.536 1.7264 3.4072 -3.0492 31097TIP3 OH247913 0.092 9.534 3.266 -0.2020 0.5678 0.5553 31097TIP3 H147914 0.169 9.534 3.210 -0.4017 0.6926 0.2796 31097TIP3 H247915 0.107 9.462 3.327 1.2874 2.0786 2.0925 31098TIP3 OH247916 1.068 1.702 21.379 -0.0157 -0.6658 0.1702 31098TIP3 H147917 0.977 1.706 21.349 0.7908 -1.7761 -2.7559 31098TIP3 H247918 1.107 1.783 21.349 0.7777 -1.7355 -1.8424 31099TIP3 OH247919 5.292 2.977 0.541 -0.4329 0.8136 -0.1756 31099TIP3 H147920 5.356 2.943 0.603 -0.0693 3.5408 1.0780 31099TIP3 H247921 5.208 2.973 0.589 -0.9950 -1.2671 -1.2331 31100TIP3 OH247922 2.249 1.733 21.737 0.2012 0.3337 -1.0828 31100TIP3 H147923 2.325 1.678 21.755 -1.5599 -2.2256 -0.8756 31100TIP3 H247924 2.202 1.737 21.820 -0.5359 0.8023 -1.5103 31101TIP3 OH247925 5.145 5.534 3.202 -0.6811 -0.1880 -0.5383 31101TIP3 H147926 5.080 5.473 3.237 -1.2746 -0.9467 -2.8025 31101TIP3 H247927 5.213 5.477 3.164 0.2459 0.5917 -0.1020 31102TIP3 OH247928 9.542 9.072 1.132 0.0418 0.5019 0.7020 31102TIP3 H147929 9.554 9.090 1.225 -1.1324 0.3157 0.9108 31102TIP3 H247930 9.525 9.158 1.093 -0.8583 0.4293 0.9074 31103TIP3 OH247931 9.476 5.600 19.733 0.2738 -0.2823 0.0913 31103TIP3 H147932 9.560 5.636 19.761 0.9359 -0.6367 -1.3703 31103TIP3 H247933 9.411 5.646 19.787 1.3628 0.2488 0.9897 31104TIP3 OH247934 5.189 4.665 2.155 0.1517 -0.3730 0.6363 31104TIP3 H147935 5.185 4.759 2.173 -1.5171 -0.2507 -0.1655 31104TIP3 H247936 5.255 4.631 2.215 0.2797 1.1983 1.4187 31105TIP3 OH247937 4.973 9.948 20.912 0.2789 -0.1378 0.3922 31105TIP3 H147938 5.027 9.941 20.834 -0.7477 1.2249 -0.4947 31105TIP3 H247939 4.970 10.042 20.931 -1.3282 -0.2191 0.7120 31106TIP3 OH247940 5.027 5.334 1.966 0.4433 -0.1911 -0.0802 31106TIP3 H147941 5.054 5.369 1.881 -0.5984 -0.3227 -0.4795 31106TIP3 H247942 5.022 5.239 1.952 2.1606 -0.4324 0.6856 31107TIP3 OH247943 5.201 9.654 19.914 -0.3961 0.0819 0.4878 31107TIP3 H147944 5.236 9.687 19.831 0.6560 0.6929 1.1445 31107TIP3 H247945 5.274 9.607 19.953 -0.4471 0.9238 1.6554 31108TIP3 OH247946 9.237 3.518 21.061 0.4629 0.0987 -0.0849 31108TIP3 H147947 9.310 3.579 21.069 0.1481 0.5006 -0.2294 31108TIP3 H247948 9.275 3.433 21.080 1.0804 0.2381 -0.6475 31109TIP3 OH247949 8.836 3.987 21.839 -0.5041 -0.4681 0.1115 31109TIP3 H147950 8.902 3.921 21.860 1.7358 1.2695 -1.0217 31109TIP3 H247951 8.803 3.961 21.753 1.9027 0.8644 -1.3284 31110TIP3 OH247952 0.831 7.511 2.858 -0.1793 0.3450 0.2330 31110TIP3 H147953 0.849 7.427 2.816 -0.6841 0.2984 0.0990 31110TIP3 H247954 0.915 7.538 2.894 -0.3974 -1.1455 2.0047 31111TIP3 OH247955 2.235 5.166 20.231 0.0181 -0.1508 -0.4275 31111TIP3 H147956 2.143 5.186 20.215 -0.0962 0.0958 0.4567 31111TIP3 H247957 2.260 5.108 20.160 -0.8512 -0.3157 -0.6102 31112TIP3 OH247958 5.301 4.855 19.398 0.2572 0.3200 -0.0869 31112TIP3 H147959 5.272 4.764 19.410 -0.6496 0.3715 -1.6639 31112TIP3 H247960 5.370 4.850 19.331 -0.2641 0.8468 -0.6801 31113TIP3 OH247961 10.011 0.852 18.556 -0.4013 -0.0394 -0.1075 31113TIP3 H147962 10.025 0.875 18.648 -1.3190 -1.4057 0.3943 31113TIP3 H247963 9.969 0.929 18.518 1.0840 1.0167 0.2876 31114TIP3 OH247964 8.966 0.184 19.975 0.5910 -0.1170 0.0899 31114TIP3 H147965 9.023 0.224 20.041 0.6470 -0.8465 0.4931 31114TIP3 H247966 8.999 0.216 19.892 0.6228 0.6888 0.4040 31115TIP3 OH247967 6.046 5.898 3.420 -0.8247 0.6392 0.0537 31115TIP3 H147968 6.110 5.832 3.396 0.2283 2.0971 -1.3091 31115TIP3 H247969 5.989 5.854 3.483 0.7827 -1.0584 0.4044 31116TIP3 OH247970 6.351 10.045 1.986 -0.2917 0.7935 -0.1125 31116TIP3 H147971 6.269 9.996 1.991 -0.8749 1.4502 -2.2130 31116TIP3 H247972 6.359 10.088 2.071 0.6686 -3.3929 2.2163 31117TIP3 OH247973 6.551 5.601 0.745 0.4345 -0.1676 0.2328 31117TIP3 H147974 6.514 5.578 0.831 -0.3536 1.2383 0.2948 31117TIP3 H247975 6.511 5.538 0.685 -0.3409 -0.0955 0.6526 31118TIP3 OH247976 10.843 10.052 2.987 -0.5214 0.0380 0.2526 31118TIP3 H147977 10.777 10.121 2.992 0.6150 1.1480 0.2329 31118TIP3 H247978 10.893 10.060 3.068 -0.5985 -1.0241 0.4245 31119TIP3 OH247979 0.038 4.056 0.570 -0.3798 -0.3459 0.2172 31119TIP3 H147980 0.036 4.012 0.485 -2.1476 0.1024 -0.0295 31119TIP3 H247981 0.075 4.143 0.550 -0.1372 -0.4877 0.0407 31120TIP3 OH247982 5.383 2.433 20.802 -0.1876 -0.4899 0.4140 31120TIP3 H147983 5.455 2.464 20.747 -1.0901 -1.4336 -1.4051 31120TIP3 H247984 5.325 2.509 20.810 1.2300 0.4574 2.3981 31121TIP3 OH247985 4.465 3.153 0.117 0.4260 -0.3375 0.2519 31121TIP3 H147986 4.428 3.240 0.131 1.3465 0.0861 0.1050 31121TIP3 H247987 4.439 3.103 0.195 0.6090 0.3160 0.7406 31122TIP3 OH247988 0.085 7.523 20.682 0.3881 0.0644 -0.1519 31122TIP3 H147989 0.157 7.515 20.745 0.5330 1.4794 -0.1157 31122TIP3 H247990 0.126 7.503 20.597 0.2874 -1.4089 0.1115 31123TIP3 OH247991 10.477 2.382 19.079 0.4136 -0.3247 0.3482 31123TIP3 H147992 10.551 2.442 19.074 0.0839 0.1660 1.0564 31123TIP3 H247993 10.401 2.440 19.089 0.1933 -0.8490 2.1115 31124TIP3 OH247994 2.352 3.438 22.081 -0.1315 0.4108 0.2740 31124TIP3 H147995 2.370 3.349 22.114 -1.2046 0.5664 1.3622 31124TIP3 H247996 2.388 3.496 22.148 -1.0301 0.7617 0.4626 31125TIP3 OH247997 7.761 0.788 22.274 0.1367 -0.0263 -0.6395 31125TIP3 H147998 7.785 0.706 22.230 0.0700 -0.3491 -0.0785 31125TIP3 H247999 7.841 0.840 22.273 0.3910 -0.4072 -0.3103 31126TIP3 OH248000 9.486 7.207 21.815 0.0218 -0.4980 0.1166 31126TIP3 H148001 9.550 7.195 21.745 1.1407 -2.1133 1.3355 31126TIP3 H248002 9.529 7.266 21.877 -0.1992 -0.5568 0.3307 31127TIP3 OH248003 2.143 6.714 19.141 0.4909 0.3530 0.5446 31127TIP3 H148004 2.120 6.776 19.072 0.5652 0.4078 0.5689 31127TIP3 H248005 2.221 6.750 19.182 -0.3105 1.0170 1.5264 31128TIP3 OH248006 10.728 7.668 3.443 -0.2948 0.2533 0.1139 31128TIP3 H148007 10.665 7.710 3.501 -0.8792 -1.0197 0.4515 31128TIP3 H248008 10.813 7.701 3.472 -0.6983 0.8331 0.6625 31129TIP3 OH248009 0.795 1.969 20.766 0.1076 -0.2097 -0.0042 31129TIP3 H148010 0.706 1.972 20.799 -0.3529 0.8948 -1.2707 31129TIP3 H248011 0.786 1.943 20.674 1.0173 0.5799 -0.3372 31130TIP3 OH248012 3.366 0.762 22.196 -0.6257 0.3965 0.0731 31130TIP3 H148013 3.315 0.843 22.199 1.4993 1.9099 -1.6870 31130TIP3 H248014 3.454 0.790 22.172 0.5883 -2.3196 0.9703 31131TIP3 OH248015 2.612 2.195 22.276 -0.4666 -0.3246 -0.1090 31131TIP3 H148016 2.674 2.123 22.286 -0.7841 -0.6483 -0.3992 31131TIP3 H248017 2.544 2.159 22.218 0.0562 0.6392 -1.3775 31132TIP3 OH248018 5.518 7.121 1.985 0.0110 0.0755 0.2427 31132TIP3 H148019 5.432 7.161 1.985 0.7033 1.7152 -1.6572 31132TIP3 H248020 5.501 7.028 2.004 -2.2871 0.1135 -1.2581 31133TIP3 OH248021 1.285 2.901 19.913 -0.1799 -0.0981 0.1031 31133TIP3 H148022 1.352 2.875 19.976 -0.8004 0.4703 1.0069 31133TIP3 H248023 1.305 2.993 19.893 0.9722 -0.6889 -1.7766 31134TIP3 OH248024 10.259 8.607 21.353 -0.1169 -0.0873 -0.2558 31134TIP3 H148025 10.167 8.621 21.332 -0.5733 -1.4023 0.7284 31134TIP3 H248026 10.265 8.620 21.448 0.6369 -0.3342 -0.2591 31135TIP3 OH248027 2.170 2.432 1.618 0.2129 -0.4375 -0.5227 31135TIP3 H148028 2.078 2.452 1.635 0.5178 -0.3038 1.0498 31135TIP3 H248029 2.212 2.518 1.609 0.5860 -0.4172 1.1118 31136TIP3 OH248030 10.601 10.249 2.630 0.2058 -0.4041 -0.2620 31136TIP3 H148031 10.685 10.222 2.668 0.1698 -0.4660 -0.2253 31136TIP3 H248032 10.621 10.269 2.539 -0.1157 -2.4506 -0.8483 31137TIP3 OH248033 6.380 7.646 3.467 -0.1688 -0.0249 -0.3765 31137TIP3 H148034 6.469 7.658 3.435 -0.0372 -0.2122 -0.0849 31137TIP3 H248035 6.347 7.570 3.418 0.7065 -1.5624 1.2828 31138TIP3 OH248036 8.138 10.743 1.633 0.0943 -0.0150 0.9007 31138TIP3 H148037 8.119 10.832 1.600 -1.0577 -1.4454 -2.8922 31138TIP3 H248038 8.215 10.716 1.584 0.0548 -1.3398 1.5301 31139TIP3 OH248039 10.235 1.919 0.399 -0.8336 0.3316 0.2880 31139TIP3 H148040 10.229 1.858 0.325 1.3755 0.7939 -0.3367 31139TIP3 H248041 10.172 1.988 0.379 -0.9170 -0.0199 -0.7094 31140TIP3 OH248042 11.277 8.398 19.028 -0.4482 0.0803 0.3715 31140TIP3 H148043 11.334 8.430 18.959 0.0245 -0.9179 0.2799 31140TIP3 H248044 11.194 8.444 19.014 0.3227 1.5735 0.5371 31141TIP3 OH248045 8.551 10.466 0.256 0.0715 0.0123 0.6148 31141TIP3 H148046 8.554 10.502 0.344 0.5188 1.0538 0.1912 31141TIP3 H248047 8.458 10.461 0.234 -0.0073 1.0243 0.6551 31142TIP3 OH248048 0.319 5.250 21.795 0.0382 0.1066 0.2892 31142TIP3 H148049 0.225 5.257 21.807 -0.1819 -0.6115 -0.7930 31142TIP3 H248050 0.334 5.156 21.781 0.5877 0.4471 -1.7729 31143TIP3 OH248051 11.308 2.280 1.285 -0.1528 0.0760 0.0752 31143TIP3 H148052 11.333 2.356 1.337 -0.4582 1.2078 -1.3810 31143TIP3 H248053 11.372 2.213 1.309 0.7973 1.1319 0.5787 31144TIP3 OH248054 4.857 10.678 21.227 -0.0431 0.1792 0.7475 31144TIP3 H148055 4.828 10.589 21.250 0.3054 -0.5046 -1.2813 31144TIP3 H248056 4.953 10.671 21.222 -0.0969 0.2164 -0.9802 31145TIP3 OH248057 11.479 8.525 3.601 -0.3948 -0.2800 -0.1335 31145TIP3 H148058 11.411 8.577 3.644 -1.1826 -0.4358 -1.1544 31145TIP3 H248059 11.539 8.589 3.563 -0.7166 -0.1304 -0.3878 31146TIP3 OH248060 10.040 5.649 0.022 0.0162 -0.6699 -0.3726 31146TIP3 H148061 10.070 5.559 0.037 -1.2083 -1.1963 -0.8665 31146TIP3 H248062 9.995 5.673 0.102 2.5448 0.5138 0.7849 31147TIP3 OH248063 4.438 10.269 1.549 -0.0832 0.0817 -0.1499 31147TIP3 H148064 4.531 10.292 1.551 -0.5396 2.4157 -1.6072 31147TIP3 H248065 4.431 10.199 1.484 0.6417 0.0310 -0.1739 31148TIP3 OH248066 10.893 11.011 20.149 0.0503 -0.2910 -0.2588 31148TIP3 H148067 10.839 11.005 20.069 0.7322 0.2211 -0.7738 31148TIP3 H248068 10.899 11.105 20.165 1.6522 -0.2694 -0.8184 31149TIP3 OH248069 9.376 9.179 22.313 -0.5673 -0.1492 -0.1519 31149TIP3 H148070 9.349 9.088 22.323 -2.5820 0.3531 -0.4955 31149TIP3 H248071 9.293 9.227 22.302 0.3968 1.7987 0.6647 31150TIP3 OH248072 1.226 0.795 2.922 -0.4029 -0.4347 -0.0911 31150TIP3 H148073 1.267 0.771 3.004 0.2286 -1.4391 -0.6823 31150TIP3 H248074 1.157 0.730 2.909 -0.4623 -0.3163 -0.3803 31151TIP3 OH248075 1.441 10.262 21.275 -0.1501 0.1236 0.2855 31151TIP3 H148076 1.443 10.349 21.235 -1.2460 0.8477 1.7134 31151TIP3 H248077 1.370 10.217 21.231 -1.0444 0.7574 1.0203 31152TIP3 OH248078 8.552 8.383 18.637 -0.3551 0.8692 -0.1001 31152TIP3 H148079 8.525 8.402 18.727 -1.3637 0.3970 -0.2841 31152TIP3 H248080 8.633 8.431 18.625 0.3069 0.1711 1.3754 31153TIP3 OH248081 4.567 7.367 0.508 -0.1304 0.4408 -0.4125 31153TIP3 H148082 4.552 7.317 0.589 1.2842 0.3938 -0.1652 31153TIP3 H248083 4.479 7.393 0.480 -0.6181 1.1606 1.5830 31154TIP3 OH248084 0.183 7.986 0.028 0.5460 -0.2977 0.0617 31154TIP3 H148085 0.182 7.918 0.095 -2.5603 -0.1315 0.3361 31154TIP3 H248086 0.225 7.945 -0.048 2.8521 -0.9443 1.5648 31155TIP3 OH248087 8.386 4.354 3.089 -0.3470 -0.5322 -0.4620 31155TIP3 H148088 8.356 4.418 3.024 -1.8899 -0.9561 -0.1900 31155TIP3 H248089 8.327 4.279 3.079 1.1897 -1.7808 -0.5089 31156TIP3 OH248090 9.448 0.196 21.987 0.0725 0.3604 0.2083 31156TIP3 H148091 9.369 0.164 22.030 0.1582 1.0686 0.9122 31156TIP3 H248092 9.481 0.266 22.044 1.6141 -0.4003 0.2964 31157TIP3 OH248093 3.024 1.857 1.348 -0.9837 0.4922 0.2585 31157TIP3 H148094 2.931 1.859 1.371 -1.1720 3.0458 -0.4207 31157TIP3 H248095 3.033 1.779 1.293 -2.5466 -0.2067 0.9088 31158TIP3 OH248096 1.489 7.996 2.084 0.2720 0.0061 0.3333 31158TIP3 H148097 1.557 7.980 2.019 -0.0164 0.7157 -0.1565 31158TIP3 H248098 1.469 8.089 2.076 -0.1493 -0.0095 1.0674 31159TIP3 OH248099 4.061 9.205 0.800 0.2387 0.6885 0.3847 31159TIP3 H148100 4.084 9.255 0.879 -0.2784 2.1622 -0.3586 31159TIP3 H248101 4.064 9.269 0.729 1.1156 -0.7003 -0.8917 31160TIP3 OH248102 2.831 3.052 20.805 -0.1291 0.5353 -0.0185 31160TIP3 H148103 2.842 3.097 20.722 -0.3503 -1.3584 -1.1160 31160TIP3 H248104 2.745 3.080 20.837 -0.8744 -0.1675 -1.3595 31161TIP3 OH248105 3.462 2.846 1.390 -0.1617 -0.0472 -0.1810 31161TIP3 H148106 3.472 2.894 1.307 -1.6886 -0.8987 -0.9136 31161TIP3 H248107 3.499 2.760 1.373 -0.4572 -0.2174 0.0267 31162TIP3 OH248108 4.646 0.198 20.324 0.3876 0.4764 0.0752 31162TIP3 H148109 4.570 0.155 20.363 1.9436 -0.2357 2.5363 31162TIP3 H248110 4.665 0.271 20.382 0.9204 1.3756 -1.1762 31163TIP3 OH248111 2.533 1.898 2.630 -0.6525 -0.1423 0.1230 31163TIP3 H148112 2.618 1.890 2.588 -0.8767 0.7626 -0.5548 31163TIP3 H248113 2.551 1.941 2.714 -0.3531 -0.7304 0.3619 31164TIP3 OH248114 3.649 6.428 2.536 -0.3486 -0.3304 0.0482 31164TIP3 H148115 3.559 6.429 2.569 -1.2385 0.4032 -2.2291 31164TIP3 H248116 3.664 6.338 2.508 -1.0278 -0.0790 -1.1678 31165TIP3 OH248117 11.470 5.973 19.668 -0.5513 0.5011 0.1610 31165TIP3 H148118 11.530 6.047 19.676 -1.1833 1.1593 -0.9000 31165TIP3 H248119 11.494 5.931 19.585 -1.6009 0.8412 -0.3378 31166TIP3 OH248120 10.032 4.875 2.811 -0.6919 0.0119 0.1893 31166TIP3 H148121 9.984 4.845 2.733 -0.5093 -0.3356 0.2062 31166TIP3 H248122 10.012 4.968 2.817 1.6447 0.7862 -2.0423 31167TIP3 OH248123 1.845 4.293 0.523 -0.3032 0.1237 -0.3719 31167TIP3 H148124 1.756 4.328 0.520 -0.0683 0.8722 0.6929 31167TIP3 H248125 1.857 4.251 0.438 -1.7247 -0.1310 -0.4810 31168TIP3 OH248126 7.809 4.357 3.580 0.0276 0.2295 0.4186 31168TIP3 H148127 7.723 4.331 3.614 1.3022 -1.4150 2.6240 31168TIP3 H248128 7.799 4.353 3.485 -1.5032 -3.0309 0.5819 31169TIP3 OH248129 3.586 6.380 20.462 0.2193 -0.5384 0.1179 31169TIP3 H148130 3.640 6.340 20.394 1.0232 -1.9643 1.5321 31169TIP3 H248131 3.603 6.474 20.455 0.7291 -0.7153 -1.2401 31170TIP3 OH248132 7.070 9.497 4.163 -0.4335 -0.3925 -0.4267 31170TIP3 H148133 7.037 9.560 4.099 0.2033 1.1958 0.7270 31170TIP3 H248134 7.165 9.505 4.157 -0.3177 -1.7502 -0.7076 31171TIP3 OH248135 10.700 7.951 0.879 -0.3951 -0.3504 0.0767 31171TIP3 H148136 10.706 7.912 0.966 -0.1849 2.8366 1.6304 31171TIP3 H248137 10.610 7.980 0.871 -0.6829 -1.4983 -1.2578 31172TIP3 OH248138 4.116 7.021 3.436 0.4535 -0.2490 0.8214 31172TIP3 H148139 4.089 6.983 3.520 -0.8993 -1.9626 -0.3120 31172TIP3 H248140 4.183 6.960 3.403 -0.8072 -1.0037 -0.4372 31173TIP3 OH248141 9.259 3.822 20.262 -0.4734 -0.0985 -0.0604 31173TIP3 H148142 9.166 3.832 20.244 -0.6001 -0.3188 0.4463 31173TIP3 H248143 9.292 3.769 20.190 -0.2544 1.9149 -1.5109 31174TIP3 OH248144 5.208 5.612 1.122 -0.9510 -0.5836 0.1641 31174TIP3 H148145 5.115 5.629 1.112 -1.6907 -2.7985 2.2182 31174TIP3 H248146 5.213 5.518 1.140 1.6614 -0.4571 0.5046 31175TIP3 OH248147 1.543 9.572 22.364 -0.3034 -0.6261 0.1604 31175TIP3 H148148 1.636 9.576 22.383 -0.5417 0.4452 1.2029 31175TIP3 H248149 1.516 9.663 22.353 -1.4147 -0.8364 0.9019 31176TIP3 OH248150 9.973 7.050 2.282 0.0503 -0.1705 0.3602 31176TIP3 H148151 9.936 7.070 2.196 0.5579 0.2782 0.2349 31176TIP3 H248152 10.043 6.987 2.264 -0.7113 -1.0989 0.6073 31177TIP3 OH248153 7.268 6.232 2.783 -0.0380 0.0626 -0.4683 31177TIP3 H148154 7.259 6.143 2.819 -0.2996 -0.4291 -1.6900 31177TIP3 H248155 7.330 6.276 2.842 -0.9902 -0.4599 0.9864 31178TIP3 OH248156 3.095 4.967 21.401 1.2693 0.2948 -0.1263 31178TIP3 H148157 3.102 4.896 21.464 0.2264 0.6455 0.4119 31178TIP3 H248158 3.001 4.988 21.398 1.5423 1.6420 -0.2623 31179TIP3 OH248159 10.751 2.892 1.593 0.5305 0.0879 0.8614 31179TIP3 H148160 10.767 2.986 1.580 1.7685 -0.2732 -0.4899 31179TIP3 H248161 10.691 2.888 1.667 -1.2811 2.0764 -0.3620 31180TIP3 OH248162 2.018 4.842 0.271 -0.3725 0.1302 0.2600 31180TIP3 H148163 2.068 4.845 0.352 -0.6699 -0.1140 0.4564 31180TIP3 H248164 2.030 4.928 0.231 0.4173 -0.0197 0.1743 31181TIP3 OH248165 10.761 2.945 20.624 0.1177 0.3953 0.1189 31181TIP3 H148166 10.716 2.902 20.697 0.0845 1.2821 0.6289 31181TIP3 H248167 10.854 2.926 20.639 -0.0407 -1.5822 -1.0264 31182TIP3 OH248168 7.550 7.012 19.673 -0.1502 -0.5502 -0.2383 31182TIP3 H148169 7.520 6.922 19.658 -1.2064 -0.2656 0.1158 31182TIP3 H248170 7.635 7.016 19.629 -0.9251 -1.1736 -1.8636 31183TIP3 OH248171 1.841 8.430 21.005 0.2793 0.5112 -0.9471 31183TIP3 H148172 1.831 8.523 20.984 -2.3170 0.7927 0.9798 31183TIP3 H248173 1.892 8.429 21.086 0.3942 0.2692 -1.0227 31184TIP3 OH248174 7.550 6.694 20.643 -0.3123 0.4334 -0.2180 31184TIP3 H148175 7.569 6.715 20.551 0.2235 0.8653 -0.0094 31184TIP3 H248176 7.505 6.610 20.639 0.0442 0.2690 -0.8512 31185TIP3 OH248177 4.180 6.846 0.502 -0.0162 -0.3123 -0.5498 31185TIP3 H148178 4.216 6.791 0.572 -0.0091 0.2938 -0.0745 31185TIP3 H248179 4.127 6.911 0.547 0.8661 0.7630 -1.0073 31186TIP3 OH248180 3.472 10.100 2.103 -0.1111 -0.1212 0.0411 31186TIP3 H148181 3.469 10.179 2.048 0.4893 0.0209 0.2057 31186TIP3 H248182 3.419 10.122 2.180 0.6823 0.4096 0.4478 31187TIP3 OH248183 11.154 9.294 2.302 -0.0553 -0.7264 0.3892 31187TIP3 H148184 11.158 9.331 2.390 -0.0511 0.8863 -0.2550 31187TIP3 H248185 11.245 9.284 2.276 -0.0590 -0.4352 0.2637 31188TIP3 OH248186 10.144 9.343 1.286 0.1040 -0.0074 -0.0201 31188TIP3 H148187 10.216 9.281 1.291 1.5775 1.6432 0.2153 31188TIP3 H248188 10.129 9.356 1.193 -0.6681 -1.1764 -0.0782 31189TIP3 OH248189 8.180 5.510 0.903 -0.0074 -0.3979 0.3050 31189TIP3 H148190 8.190 5.434 0.960 -1.0495 -0.6056 0.2439 31189TIP3 H248191 8.085 5.516 0.888 0.1472 0.3397 -0.4701 31190TIP3 OH248192 10.594 4.503 1.100 -0.4481 -0.2225 -0.3341 31190TIP3 H148193 10.524 4.523 1.162 -0.5334 1.2956 -0.8954 31190TIP3 H248194 10.584 4.566 1.029 2.8281 1.6772 0.6507 31191TIP3 OH248195 7.781 6.395 18.897 0.8091 0.3109 -0.0538 31191TIP3 H148196 7.781 6.300 18.890 -0.5665 0.3479 -1.0548 31191TIP3 H248197 7.771 6.412 18.991 1.1226 -0.5341 0.1404 31192TIP3 OH248198 1.530 6.575 2.329 0.2021 -0.1256 -0.1057 31192TIP3 H148199 1.527 6.485 2.298 1.0479 -0.3679 0.4942 31192TIP3 H248200 1.603 6.578 2.390 2.1082 1.6261 -2.2714 31193TIP3 OH248201 6.422 0.706 22.105 -0.2672 0.4120 0.2831 31193TIP3 H148202 6.496 0.766 22.119 0.3536 0.1935 -1.7324 31193TIP3 H248203 6.463 0.621 22.091 -1.1438 -0.5795 3.1453 31194TIP3 OH248204 9.269 10.286 20.086 0.4423 0.7449 0.4141 31194TIP3 H148205 9.206 10.219 20.058 2.2124 -1.4514 1.4153 31194TIP3 H248206 9.229 10.324 20.164 -0.0119 -0.0396 0.5787 31195TIP3 OH248207 2.485 1.824 20.135 -0.2398 0.1187 0.0508 31195TIP3 H148208 2.460 1.915 20.155 -0.7456 0.0555 -0.2894 31195TIP3 H248209 2.459 1.774 20.212 1.5869 0.5099 0.9804 31196TIP3 OH248210 7.222 9.251 20.458 -0.4353 -0.0708 -0.1349 31196TIP3 H148211 7.255 9.165 20.433 -2.4138 -1.0015 0.2593 31196TIP3 H248212 7.131 9.251 20.428 -0.9606 1.2527 1.3266 31197TIP3 OH248213 4.020 2.634 3.108 -0.1133 -0.4253 -0.3882 31197TIP3 H148214 4.042 2.659 3.018 -0.3461 -0.8281 -0.5622 31197TIP3 H248215 4.055 2.546 3.117 -1.5708 -1.0643 -0.6563 31198TIP3 OH248216 9.992 8.098 2.002 0.6533 0.0504 -0.0660 31198TIP3 H148217 9.904 8.068 2.024 1.2191 -1.1710 0.6257 31198TIP3 H248218 10.037 8.107 2.086 0.8022 2.0059 -0.3145 31199TIP3 OH248219 8.217 4.506 0.826 -0.5395 -0.1735 0.2231 31199TIP3 H148220 8.250 4.486 0.739 0.7862 -0.4945 0.7688 31199TIP3 H248221 8.204 4.601 0.826 -2.4813 -0.3968 -0.9334 31200TIP3 OH248222 3.739 8.524 2.764 0.4820 -0.3109 0.0398 31200TIP3 H148223 3.774 8.581 2.833 -1.1582 0.7953 0.0151 31200TIP3 H248224 3.734 8.437 2.805 1.3965 -0.0986 0.6458 31201TIP3 OH248225 5.844 9.982 19.480 -0.6984 0.4244 -0.6516 31201TIP3 H148226 5.767 9.963 19.535 1.4046 0.8361 2.7176 31201TIP3 H248227 5.821 10.061 19.433 -1.9851 1.1894 1.1443 31202TIP3 OH248228 9.126 7.937 1.132 0.1188 0.6995 -0.5700 31202TIP3 H148229 9.138 7.846 1.106 0.8810 0.0272 1.8493 31202TIP3 H248230 9.046 7.964 1.086 0.0380 -1.0702 -1.5898 31203TIP3 OH248231 2.235 8.386 0.711 -0.2284 -0.4057 -0.3110 31203TIP3 H148232 2.198 8.332 0.782 -0.9664 0.1033 -0.3005 31203TIP3 H248233 2.251 8.324 0.640 -1.0408 -0.6609 -0.2868 31204TIP3 OH248234 11.172 1.159 20.553 -0.8217 0.1267 -0.4807 31204TIP3 H148235 11.237 1.172 20.484 2.2972 -1.3049 1.9282 31204TIP3 H248236 11.186 1.232 20.614 -1.8750 0.0628 -0.1310 31205TIP3 OH248237 7.901 8.882 22.115 -0.2358 -0.0572 -0.5342 31205TIP3 H148238 7.854 8.921 22.189 -0.1258 -1.4229 0.3080 31205TIP3 H248239 7.969 8.945 22.094 1.2144 -0.5940 2.0817 31206TIP3 OH248240 2.926 0.937 1.960 0.6995 0.0309 0.1977 31206TIP3 H148241 2.849 0.894 1.997 0.5767 0.2189 0.1618 31206TIP3 H248242 2.912 0.935 1.866 -0.4179 2.1657 0.2542 31207TIP3 OH248243 5.787 10.886 19.134 -0.8461 0.1368 -0.2908 31207TIP3 H148244 5.789 10.977 19.163 -0.5206 -0.4357 1.6115 31207TIP3 H248245 5.830 10.887 19.048 -0.0270 1.6434 0.1018 31208TIP3 OH248246 10.574 6.395 19.878 0.3040 0.4428 -0.2989 31208TIP3 H148247 10.642 6.328 19.869 0.3143 0.6230 -1.9112 31208TIP3 H248248 10.590 6.456 19.806 -1.8921 0.1707 -1.1074 31209TIP3 OH248249 6.265 4.656 20.081 -0.4103 -0.0791 -0.0434 31209TIP3 H148250 6.217 4.727 20.124 0.8167 1.5439 -1.2219 31209TIP3 H248251 6.347 4.651 20.129 0.1373 0.3836 -0.8943 31210TIP3 OH248252 10.733 0.835 2.238 -0.0520 0.4115 0.0087 31210TIP3 H148253 10.662 0.790 2.192 -1.4549 -0.0475 2.4819 31210TIP3 H248254 10.721 0.927 2.215 -0.8827 0.2306 -0.3102 31211TIP3 OH248255 10.957 6.110 19.155 0.1072 0.5713 0.3049 31211TIP3 H148256 10.987 6.101 19.246 -1.1654 1.0438 0.8025 31211TIP3 H248257 10.979 6.200 19.132 -3.1011 1.8404 1.5948 31212TIP3 OH248258 8.750 1.020 1.219 -0.8293 -0.1821 0.0881 31212TIP3 H148259 8.752 1.105 1.176 1.5000 -0.1538 0.1034 31212TIP3 H248260 8.668 0.980 1.190 -2.0568 2.0993 0.2256 31213TIP3 OH248261 9.710 3.531 1.396 0.8644 0.0985 0.3202 31213TIP3 H148262 9.720 3.454 1.340 0.0954 0.0618 0.2181 31213TIP3 H248263 9.770 3.515 1.469 -0.2338 -1.2456 0.9795 31214TIP3 OH248264 6.195 0.431 22.123 -0.6663 0.2638 0.3283 31214TIP3 H148265 6.290 0.438 22.115 -0.7660 0.5910 -0.7368 31214TIP3 H248266 6.177 0.337 22.124 -0.3980 0.1916 -0.5659 31215TIP3 OH248267 1.417 9.116 3.224 0.2954 0.4959 0.5190 31215TIP3 H148268 1.344 9.177 3.211 -0.6399 -0.4694 1.0673 31215TIP3 H248269 1.443 9.127 3.315 0.2846 0.2485 0.5531 31216TIP3 OH248270 9.855 2.633 1.909 -0.1172 0.1466 0.0060 31216TIP3 H148271 9.906 2.558 1.876 1.2299 1.1485 -0.2915 31216TIP3 H248272 9.918 2.685 1.959 -0.6568 1.7824 -0.9184 31217TIP3 OH248273 5.766 1.804 0.780 0.1421 0.2516 -0.3429 31217TIP3 H148274 5.672 1.797 0.766 -0.0712 -1.7025 1.5871 31217TIP3 H248275 5.782 1.761 0.864 2.9226 -0.7732 -1.2476 31218TIP3 OH248276 8.330 9.628 19.966 -0.1138 0.5552 -0.1968 31218TIP3 H148277 8.264 9.656 20.030 -0.1949 2.3239 -0.9998 31218TIP3 H248278 8.414 9.648 20.008 -0.1657 1.6805 -0.5914 31219TIP3 OH248279 7.005 4.061 3.147 -0.6287 -0.3097 0.0991 31219TIP3 H148280 7.028 4.154 3.145 1.1478 -0.7362 -1.2294 31219TIP3 H248281 6.997 4.036 3.055 1.4304 -2.0198 0.3001 31220TIP3 OH248282 5.330 7.347 0.857 -0.2943 -1.0010 0.0677 31220TIP3 H148283 5.361 7.351 0.767 0.8675 2.3102 0.4595 31220TIP3 H248284 5.385 7.280 0.898 2.6425 0.8045 -0.6202 31221TIP3 OH248285 11.262 6.417 19.809 -0.2381 0.0682 -0.7611 31221TIP3 H148286 11.186 6.421 19.751 -1.0780 -2.5535 0.0121 31221TIP3 H248287 11.337 6.427 19.750 -1.1142 1.8007 -1.6555 31222TIP3 OH248288 2.351 7.064 19.882 0.1334 0.0573 -0.1245 31222TIP3 H148289 2.380 6.989 19.933 -0.3500 -0.1281 -0.1123 31222TIP3 H248290 2.427 7.121 19.876 0.3401 -0.1662 0.3553 31223TIP3 OH248291 4.011 5.677 21.202 0.4900 -0.2064 -0.2557 31223TIP3 H148292 4.039 5.657 21.113 -0.4796 1.1432 -0.9057 31223TIP3 H248293 4.005 5.592 21.245 0.2772 -0.9491 -1.6939 31224TIP3 OH248294 8.904 9.818 2.255 0.1664 -0.3090 0.1180 31224TIP3 H148295 8.943 9.813 2.167 0.0231 0.8229 -0.0331 31224TIP3 H248296 8.908 9.911 2.277 -1.5245 -0.3080 0.5266 31225TIP3 OH248297 10.245 6.845 21.313 0.2919 -1.0291 -0.1708 31225TIP3 H148298 10.332 6.868 21.280 -1.1488 0.9018 -3.0336 31225TIP3 H248299 10.225 6.913 21.377 -0.2042 0.3503 -1.7104 31226TIP3 OH248300 10.046 8.874 20.162 0.2585 -0.8410 0.4448 31226TIP3 H148301 10.113 8.829 20.215 2.7438 -1.6945 -3.0381 31226TIP3 H248302 10.096 8.932 20.105 -1.9231 -1.5174 -2.3697 31227TIP3 OH248303 5.219 3.634 3.206 -0.1198 0.4098 -0.3821 31227TIP3 H148304 5.273 3.642 3.285 0.6302 -1.6477 -0.6166 31227TIP3 H248305 5.144 3.582 3.235 0.5376 -1.0153 -1.1557 31228TIP3 OH248306 5.562 7.483 2.518 0.5078 0.1976 0.2011 31228TIP3 H148307 5.647 7.509 2.552 0.1897 -0.0461 1.2148 31228TIP3 H248308 5.563 7.511 2.426 2.0734 -0.7441 -0.0945 31229TIP3 OH248309 4.144 5.444 1.833 -0.3815 -0.1396 0.4219 31229TIP3 H148310 4.098 5.448 1.749 -1.1001 -1.3356 0.7480 31229TIP3 H248311 4.233 5.473 1.812 -0.2228 -1.5352 -1.0071 31230TIP3 OH248312 5.759 9.743 2.925 0.3549 -0.3705 -0.4415 31230TIP3 H148313 5.830 9.736 2.861 -0.1857 -0.3913 -1.0471 31230TIP3 H248314 5.746 9.837 2.937 1.0682 -0.3589 0.3387 31231TIP3 OH248315 10.207 1.820 3.976 0.6307 0.6158 -0.4228 31231TIP3 H148316 10.196 1.909 4.010 -2.5538 0.3178 -0.2956 31231TIP3 H248317 10.157 1.819 3.894 1.0793 -0.9176 -0.7153 31232TIP3 OH248318 2.337 10.518 19.756 -0.1278 0.0260 0.2601 31232TIP3 H148319 2.376 10.435 19.784 -1.4436 -0.5445 0.4601 31232TIP3 H248320 2.243 10.502 19.757 -0.3689 1.2472 -0.5985 31233TIP3 OH248321 11.303 0.609 21.129 0.0205 -0.4926 -0.0139 31233TIP3 H148322 11.352 0.579 21.053 1.3272 -0.2825 0.7237 31233TIP3 H248323 11.225 0.651 21.093 -1.4569 -3.9237 -1.1176 31234TIP3 OH248324 7.729 6.501 21.771 0.6115 -0.1604 0.2425 31234TIP3 H148325 7.756 6.543 21.689 0.6732 -0.0494 0.3188 31234TIP3 H248326 7.795 6.433 21.786 1.0783 0.3694 0.6359 31235TIP3 OH248327 6.960 6.482 0.422 0.5662 0.4916 0.3609 31235TIP3 H148328 6.916 6.516 0.500 2.0407 0.5455 1.1918 31235TIP3 H248329 7.007 6.405 0.453 2.0982 1.1662 -0.2219 31236TIP3 OH248330 8.822 7.953 19.941 0.0328 -0.1928 -0.5802 31236TIP3 H148331 8.865 7.871 19.967 -0.3629 -0.1728 0.1745 31236TIP3 H248332 8.894 8.008 19.909 0.3331 -0.7574 -0.8927 31237TIP3 OH248333 1.151 2.329 3.633 -0.1078 0.1332 0.3995 31237TIP3 H148334 1.141 2.244 3.678 -0.4898 -1.2151 -2.0665 31237TIP3 H248335 1.243 2.350 3.642 0.6594 -2.0660 -1.3785 31238TIP3 OH248336 7.942 8.584 3.300 0.0931 -0.2076 -0.1019 31238TIP3 H148337 7.924 8.621 3.386 0.3453 -0.2993 -0.0115 31238TIP3 H248338 7.883 8.632 3.241 0.3992 0.3178 0.0186 31239TIP3 OH248339 5.936 2.376 21.680 0.7583 -0.0487 0.3133 31239TIP3 H148340 5.903 2.403 21.595 1.0336 1.4990 0.6604 31239TIP3 H248341 6.031 2.387 21.674 0.7331 0.6385 0.9882 31240TIP3 OH248342 0.712 5.022 21.137 0.2650 0.9165 0.3820 31240TIP3 H148343 0.658 5.100 21.156 -1.2548 0.2022 -0.7414 31240TIP3 H248344 0.657 4.970 21.078 0.7162 -1.6442 2.1133 31241TIP3 OH248345 10.430 6.969 2.014 -0.0478 -0.3363 -0.3368 31241TIP3 H148346 10.338 6.991 1.998 -0.2499 -0.6999 0.3176 31241TIP3 H248347 10.468 7.050 2.048 -0.3094 -0.4022 0.1234 31242TIP3 OH248348 2.073 3.463 19.575 0.0501 0.1070 -0.1621 31242TIP3 H148349 2.122 3.412 19.639 0.0393 0.9054 0.5032 31242TIP3 H248350 2.039 3.399 19.514 -0.6357 -0.7660 1.1004 31243TIP3 OH248351 0.413 7.308 3.327 -0.7933 0.3785 0.6288 31243TIP3 H148352 0.447 7.392 3.296 -0.9743 0.2466 0.0685 31243TIP3 H248353 0.447 7.300 3.417 0.2657 0.4680 0.2492 31244TIP3 OH248354 6.169 4.752 20.330 -0.4054 0.0062 -0.2472 31244TIP3 H148355 6.093 4.747 20.388 0.8028 -2.3995 1.2794 31244TIP3 H248356 6.215 4.831 20.357 -1.8205 0.9698 -0.5620 31245TIP3 OH248357 8.968 10.079 2.327 0.1500 -0.1834 0.7181 31245TIP3 H148358 8.985 10.071 2.421 -1.3901 1.4388 1.1907 31245TIP3 H248359 8.876 10.104 2.322 0.5493 1.1022 -1.1483 31246TIP3 OH248360 4.286 10.727 19.353 -0.6412 -0.5518 -0.0128 31246TIP3 H148361 4.375 10.749 19.323 -1.0405 0.0897 -0.7501 31246TIP3 H248362 4.242 10.812 19.362 -0.7618 -0.7546 1.7486 31247TIP3 OH248363 3.105 2.503 22.030 -0.4174 0.2977 0.1346 31247TIP3 H148364 3.023 2.454 22.016 -0.9086 1.3949 -1.0075 31247TIP3 H248365 3.093 2.545 22.115 -0.3195 -0.8882 0.7615 31248TIP3 OH248366 1.371 6.245 2.883 0.1258 -0.3425 -0.1834 31248TIP3 H148367 1.355 6.181 2.953 -0.8972 -1.1745 -1.1445 31248TIP3 H248368 1.298 6.234 2.823 0.3165 1.2508 -0.7566 31249TIP3 OH248369 11.249 9.672 2.401 -1.0671 0.0350 0.1644 31249TIP3 H148370 11.200 9.752 2.420 0.1002 0.2465 2.7761 31249TIP3 H248371 11.313 9.698 2.336 -0.3102 1.4370 1.4141 31250TIP3 OH248372 0.445 5.330 2.939 0.1121 -0.2360 -0.3718 31250TIP3 H148373 0.377 5.355 2.875 -0.0492 1.9124 0.5531 31250TIP3 H248374 0.526 5.331 2.888 -0.2330 -0.2628 -0.9359 31251TIP3 OH248375 7.417 10.000 0.895 -0.4848 0.0601 0.1261 31251TIP3 H148376 7.391 9.925 0.949 -0.2990 -0.4595 -0.5006 31251TIP3 H248377 7.340 10.021 0.843 -0.8187 0.8612 0.9037 31252TIP3 OH248378 4.268 7.355 2.652 0.7680 -0.6966 0.4964 31252TIP3 H148379 4.339 7.420 2.646 -0.2986 0.3991 -0.9253 31252TIP3 H248380 4.252 7.329 2.562 -3.9634 2.8505 -0.0069 31253TIP3 OH248381 6.454 0.197 18.919 0.1200 0.0364 -0.0861 31253TIP3 H148382 6.511 0.233 18.851 0.1323 3.0489 1.3824 31253TIP3 H248383 6.367 0.231 18.898 0.1963 1.3904 1.5614 31254TIP3 OH248384 10.119 11.097 1.704 -0.1270 0.6372 -0.3478 31254TIP3 H148385 10.147 11.189 1.701 -0.9720 0.8739 -1.1839 31254TIP3 H248386 10.028 11.098 1.676 0.5125 -0.7241 -2.7761 31255TIP3 OH248387 8.685 2.332 21.076 -0.3195 0.1338 -0.3675 31255TIP3 H148388 8.660 2.376 21.158 0.3634 0.8215 -0.5256 31255TIP3 H248389 8.777 2.354 21.064 -0.7416 1.0959 -1.9966 31256TIP3 OH248390 1.115 8.590 1.442 -0.5834 0.4134 0.3019 31256TIP3 H148391 1.165 8.646 1.382 0.0744 -0.1146 0.3394 31256TIP3 H248392 1.039 8.642 1.466 -0.5920 0.8329 -0.5942 31257TIP3 OH248393 10.673 10.693 3.219 -0.2196 0.6376 -0.7500 31257TIP3 H148394 10.736 10.762 3.199 0.7379 0.7108 2.0384 31257TIP3 H248395 10.590 10.739 3.229 0.1706 1.2414 -0.1516 31258TIP3 OH248396 2.365 11.142 1.391 -0.0851 -0.4446 0.2138 31258TIP3 H148397 2.417 11.220 1.376 0.4495 -0.8248 0.0396 31258TIP3 H248398 2.289 11.152 1.334 -1.7066 1.4530 2.5326 31259TIP3 OH248399 5.759 7.858 19.064 -0.4324 -0.1317 0.4468 31259TIP3 H148400 5.766 7.938 19.116 -0.5100 0.4311 -0.3950 31259TIP3 H248401 5.667 7.832 19.072 -0.6220 0.3819 -0.0246 31260TIP3 OH248402 3.378 4.428 3.508 -0.1646 -0.2909 -0.5718 31260TIP3 H148403 3.430 4.504 3.534 0.0382 0.7811 -3.6038 31260TIP3 H248404 3.434 4.353 3.527 0.8759 0.5512 -0.1890 31261TIP3 OH248405 10.069 4.316 22.161 0.2390 -0.6033 0.6405 31261TIP3 H148406 10.102 4.400 22.194 -2.0397 0.7138 -0.1971 31261TIP3 H248407 10.127 4.294 22.088 0.5741 0.5333 0.5496 31262TIP3 OH248408 3.382 4.259 0.886 0.1547 -0.2307 0.1019 31262TIP3 H148409 3.445 4.331 0.879 -1.8578 1.6868 0.5820 31262TIP3 H248410 3.361 4.237 0.795 0.4597 0.0798 -0.0480 31263TIP3 OH248411 5.491 0.560 3.007 0.5740 0.8168 -0.0302 31263TIP3 H148412 5.502 0.471 3.040 0.9610 0.8500 -0.0662 31263TIP3 H248413 5.532 0.616 3.074 -1.4340 1.1326 1.0016 31264TIP3 OH248414 1.659 7.063 22.027 -0.3913 -0.0801 -0.1841 31264TIP3 H148415 1.597 7.034 22.094 -2.5690 0.2807 -1.9173 31264TIP3 H248416 1.608 7.062 21.946 2.4108 -1.6023 -2.1013 31265TIP3 OH248417 9.921 10.440 3.849 0.3677 -0.0032 1.1798 31265TIP3 H148418 9.866 10.501 3.800 1.3383 1.5368 1.9481 31265TIP3 H248419 9.860 10.394 3.907 -0.4748 -0.3148 0.0821 31266TIP3 OH248420 0.333 9.563 0.642 0.4187 0.0133 -0.3593 31266TIP3 H148421 0.394 9.587 0.572 -0.8930 3.4519 -0.4909 31266TIP3 H248422 0.326 9.641 0.696 -2.0197 -1.0656 1.0402 31267TIP3 OH248423 2.765 0.447 1.351 -0.2940 0.1717 0.4211 31267TIP3 H148424 2.826 0.374 1.364 -0.7759 0.1670 3.3123 31267TIP3 H248425 2.806 0.521 1.395 -1.4716 0.6729 0.7203 31268TIP3 OH248426 11.118 7.903 2.878 0.0085 -0.4771 -0.6709 31268TIP3 H148427 11.026 7.929 2.864 0.1940 1.3589 1.1307 31268TIP3 H248428 11.168 7.960 2.820 0.1425 0.2544 0.1448 31269TIP3 OH248429 2.904 7.735 2.793 0.0538 0.3092 0.0051 31269TIP3 H148430 2.824 7.786 2.798 1.0289 1.8025 1.2100 31269TIP3 H248431 2.961 7.786 2.735 -0.3550 -1.5432 -2.1853 31270TIP3 OH248432 9.047 6.532 2.658 -0.4709 -0.2837 0.1022 31270TIP3 H148433 9.035 6.575 2.743 -2.3833 0.0305 -0.2762 31270TIP3 H248434 9.053 6.604 2.596 1.8300 -0.4842 0.0048 31271TIP3 OH248435 8.733 11.549 20.346 -0.3038 -0.5963 0.1766 31271TIP3 H148436 8.753 11.489 20.418 -0.6649 0.0080 0.7895 31271TIP3 H248437 8.819 11.580 20.316 -0.1651 -0.6772 0.4899 31272TIP3 OH248438 8.326 4.394 19.503 0.5775 -0.0393 0.3470 31272TIP3 H148439 8.418 4.421 19.509 0.6725 -0.4632 0.9307 31272TIP3 H248440 8.318 4.358 19.415 1.1318 -0.5573 0.5003 31273TIP3 OH248441 5.501 10.740 19.179 -0.0116 0.5253 -0.2288 31273TIP3 H148442 5.517 10.646 19.174 -1.2208 0.3139 -0.3486 31273TIP3 H248443 5.554 10.777 19.108 0.0113 -0.1245 -0.5553 31274TIP3 OH248444 9.785 8.032 19.381 0.1916 0.3476 0.3192 31274TIP3 H148445 9.809 7.971 19.451 -3.2096 0.6901 1.9552 31274TIP3 H248446 9.827 8.114 19.407 0.5058 0.0113 0.9098 31275TIP3 OH248447 2.243 1.958 1.223 0.0954 0.1098 -0.0808 31275TIP3 H148448 2.172 1.995 1.170 1.0595 0.9580 -0.8032 31275TIP3 H248449 2.277 2.031 1.274 2.9281 0.6865 -2.5389 31276TIP3 OH248450 9.088 0.040 20.755 0.2752 0.1770 -0.4457 31276TIP3 H148451 9.115 0.108 20.692 -1.2071 -0.4094 -1.7815 31276TIP3 H248452 9.007 0.004 20.718 0.4279 -1.5627 0.8097 31277TIP3 OH248453 8.267 10.090 20.891 0.6440 0.2320 -0.3031 31277TIP3 H148454 8.203 10.076 20.821 0.7002 0.5308 -0.4196 31277TIP3 H248455 8.230 10.160 20.944 -0.4334 -1.4345 1.2389 31278TIP3 OH248456 4.265 7.193 1.256 -0.7795 -0.0843 0.2699 31278TIP3 H148457 4.209 7.263 1.289 -1.0244 -0.0964 -0.1127 31278TIP3 H248458 4.229 7.113 1.295 -0.7086 -0.0348 0.4368 31279TIP3 OH248459 3.493 3.834 3.629 -0.6414 -0.2988 -0.4176 31279TIP3 H148460 3.424 3.900 3.629 -0.7134 -0.3736 0.1011 31279TIP3 H248461 3.496 3.801 3.719 -2.2924 -2.7594 -1.1742 31280TIP3 OH248462 1.438 5.609 2.895 -0.6030 0.5703 -0.3925 31280TIP3 H148463 1.475 5.697 2.899 1.0309 -0.1154 1.1711 31280TIP3 H248464 1.379 5.605 2.970 2.7050 -0.9451 2.4327 31281TIP3 OH248465 2.345 10.138 21.335 -0.1500 0.1594 -0.5427 31281TIP3 H148466 2.307 10.051 21.344 -0.5100 0.2586 -1.0650 31281TIP3 H248467 2.270 10.197 21.335 0.0656 0.4330 -0.6196 31282TIP3 OH248468 6.521 2.194 21.607 0.1911 -0.2252 -0.0126 31282TIP3 H148469 6.558 2.282 21.600 -1.1074 0.6275 2.4984 31282TIP3 H248470 6.595 2.136 21.594 1.5144 1.3052 0.3076 31283TIP3 OH248471 1.230 2.547 19.475 -0.1298 0.4796 0.1262 31283TIP3 H148472 1.168 2.474 19.485 -1.8293 2.0768 2.1851 31283TIP3 H248473 1.253 2.571 19.565 3.0077 0.4322 -0.5632 31284TIP3 OH248474 8.855 9.821 21.907 0.0479 0.3107 0.0228 31284TIP3 H148475 8.824 9.900 21.863 -0.6859 -1.1060 -2.1864 31284TIP3 H248476 8.928 9.791 21.853 1.6440 0.4970 1.9670 31285TIP3 OH248477 3.427 9.604 21.574 -0.1115 0.0190 -0.0369 31285TIP3 H148478 3.352 9.635 21.626 -0.1271 -0.2732 0.1180 31285TIP3 H248479 3.410 9.636 21.486 -1.0927 -1.1273 -0.2956 31286TIP3 OH248480 7.985 3.236 1.959 0.2904 -0.3404 -0.2053 31286TIP3 H148481 7.904 3.197 1.928 -0.1541 -1.7943 2.4375 31286TIP3 H248482 8.045 3.161 1.969 -0.0383 -0.3246 3.4135 31287TIP3 OH248483 10.351 7.156 0.238 -0.1553 0.2614 -0.3555 31287TIP3 H148484 10.353 7.218 0.311 -2.6267 0.7765 -0.6571 31287TIP3 H248485 10.307 7.079 0.273 -0.1947 0.0125 -0.9459 31288TIP3 OH248486 10.544 0.784 2.045 -0.0688 0.5825 -0.4266 31288TIP3 H148487 10.548 0.737 1.962 -0.9539 -0.0857 -0.1104 31288TIP3 H248488 10.465 0.751 2.088 1.7353 -1.1446 1.8880 31289TIP3 OH248489 0.093 9.449 3.659 -0.0479 -0.1039 0.5614 31289TIP3 H148490 0.133 9.442 3.746 2.6554 0.3864 -0.5374 31289TIP3 H248491 0.110 9.539 3.632 1.7826 -0.9978 -1.5784 31290TIP3 OH248492 10.848 11.451 21.748 -0.4588 0.0428 0.2979 31290TIP3 H148493 10.782 11.440 21.815 0.9247 -0.5479 1.6257 31290TIP3 H248494 10.825 11.388 21.680 -0.8994 -0.6132 1.0463 31291TIP3 OH248495 10.682 4.787 21.177 0.3669 0.1736 0.1825 31291TIP3 H148496 10.623 4.755 21.245 0.4231 -1.4260 -0.4967 31291TIP3 H248497 10.760 4.817 21.225 -0.3335 0.8045 0.9512 31292TIP3 OH248498 7.693 10.210 0.603 0.7872 0.3267 -0.3023 31292TIP3 H148499 7.638 10.157 0.546 -0.3194 1.3230 -0.1963 31292TIP3 H248500 7.639 10.286 0.625 0.8911 -0.3267 2.6385 31293TIP3 OH248501 0.708 0.723 0.718 0.5303 0.4961 -0.0183 31293TIP3 H148502 0.696 0.799 0.661 1.5417 0.0703 -0.8456 31293TIP3 H248503 0.703 0.648 0.659 0.0165 -0.0526 0.7129 31294TIP3 OH248504 5.601 9.853 20.163 -0.0899 -0.1498 0.2223 31294TIP3 H148505 5.674 9.890 20.214 -0.5900 -0.5293 1.2503 31294TIP3 H248506 5.552 9.802 20.227 -0.7257 -0.6720 -0.6750 31295TIP3 OH248507 7.079 10.950 0.616 0.4751 0.3378 0.1840 31295TIP3 H148508 7.157 11.007 0.613 0.7483 -0.0713 -0.8292 31295TIP3 H248509 7.067 10.931 0.709 0.5233 1.8518 0.5251 31296TIP3 OH248510 4.636 8.784 20.149 0.1583 0.0122 -0.0043 31296TIP3 H148511 4.635 8.705 20.204 0.4857 -0.2984 -0.4286 31296TIP3 H248512 4.578 8.762 20.076 -0.5125 0.5358 0.3638 31297TIP3 OH248513 1.795 9.367 20.075 0.9475 -0.4486 -0.3059 31297TIP3 H148514 1.823 9.418 20.151 2.6971 -1.2611 -0.3594 31297TIP3 H248515 1.708 9.334 20.098 -0.2064 2.3837 -0.2166 31298TIP3 OH248516 3.808 7.432 2.100 0.1108 -0.5467 -0.1910 31298TIP3 H148517 3.811 7.482 2.019 2.4592 0.1026 0.2383 31298TIP3 H248518 3.866 7.479 2.160 0.7574 -2.6189 0.9084 31299TIP3 OH248519 1.870 5.013 0.646 -0.3512 -0.4520 0.0810 31299TIP3 H148520 1.918 4.957 0.707 0.8118 1.0435 0.6190 31299TIP3 H248521 1.830 4.953 0.584 0.1267 -1.9065 1.1298 31300TIP3 OH248522 9.842 0.329 3.003 0.0423 0.3062 -0.3656 31300TIP3 H148523 9.815 0.363 2.917 1.1976 0.2334 -0.7752 31300TIP3 H248524 9.919 0.381 3.026 1.5449 -1.6238 -0.7698 31301TIP3 OH248525 6.238 0.067 2.387 -0.4916 -0.2434 -0.4434 31301TIP3 H148526 6.260 0.158 2.370 1.4780 -0.7313 -0.7725 31301TIP3 H248527 6.165 0.070 2.449 0.2445 1.5444 0.3907 31302TIP3 OH248528 1.322 0.633 19.852 0.2200 0.4559 -0.7580 31302TIP3 H148529 1.279 0.665 19.931 0.0920 -0.0521 -0.6179 31302TIP3 H248530 1.416 0.639 19.872 0.2102 0.9868 -0.8368 31303TIP3 OH248531 1.346 10.523 2.439 -0.1169 0.1703 -0.1730 31303TIP3 H148532 1.263 10.566 2.458 -1.4880 -1.9150 -1.1239 31303TIP3 H248533 1.342 10.439 2.484 -0.3417 -1.7075 -3.3443 31304TIP3 OH248534 11.298 9.147 20.402 -0.0720 -0.4319 0.2668 31304TIP3 H148535 11.357 9.103 20.341 1.8395 0.6928 1.2361 31304TIP3 H248536 11.304 9.239 20.380 -0.2618 -0.1337 1.3828 31305TIP3 OH248537 5.926 6.880 19.912 0.1431 0.1303 -0.5310 31305TIP3 H148538 5.899 6.884 19.820 -1.7743 0.0617 -0.0216 31305TIP3 H248539 5.901 6.792 19.940 0.0360 0.3981 0.2366 31306TIP3 OH248540 2.936 2.904 1.893 -0.3200 0.0061 0.1072 31306TIP3 H148541 2.930 2.812 1.870 -1.3105 -0.1446 0.9128 31306TIP3 H248542 3.010 2.937 1.841 -0.0874 -1.1789 -0.3413 31307TIP3 OH248543 0.973 9.697 19.485 -0.6924 0.0280 -0.5372 31307TIP3 H148544 1.002 9.612 19.452 -0.5299 0.1262 -0.6463 31307TIP3 H248545 0.881 9.702 19.461 -0.5768 0.0974 -0.9680 31308TIP3 OH248546 9.864 1.200 3.856 0.5329 -0.4359 -0.1128 31308TIP3 H148547 9.818 1.123 3.889 -1.9144 1.0516 0.2580 31308TIP3 H248548 9.922 1.226 3.928 1.1820 -1.7273 -0.1447 31309TIP3 OH248549 5.894 5.730 1.921 -0.3013 0.1124 -0.3722 31309TIP3 H148550 5.966 5.680 1.883 -0.2416 -0.7398 0.8107 31309TIP3 H248551 5.815 5.686 1.891 -0.2605 -2.3701 2.5975 31310TIP3 OH248552 9.619 4.120 4.003 -0.3977 -0.4883 0.5138 31310TIP3 H148553 9.659 4.151 4.084 1.4565 0.0853 -0.5700 31310TIP3 H248554 9.692 4.094 3.948 -1.5973 -0.5995 -1.1056 31311TIP3 OH248555 4.940 5.480 2.487 -0.6362 -0.0188 0.5237 31311TIP3 H148556 4.947 5.561 2.537 -0.8708 0.3058 0.0437 31311TIP3 H248557 4.859 5.490 2.436 0.5573 0.5262 -1.3817 31312TIP3 OH248558 6.482 2.615 3.005 0.0607 -0.3526 -0.3780 31312TIP3 H148559 6.408 2.562 3.035 1.2876 -2.2364 -0.5210 31312TIP3 H248560 6.552 2.598 3.068 1.0425 -0.3075 -1.4218 31313TIP3 OH248561 3.781 11.552 2.493 -0.2615 0.3236 0.1031 31313TIP3 H148562 3.710 11.547 2.557 -2.2055 -2.3518 -2.0578 31313TIP3 H248563 3.745 11.606 2.422 1.0176 1.3562 0.1945 31314TIP3 OH248564 5.404 5.496 21.830 0.1578 -0.4317 0.1613 31314TIP3 H148565 5.446 5.581 21.816 1.2899 -0.9877 0.1110 31314TIP3 H248566 5.342 5.512 21.902 0.0522 0.5266 -0.1270 31315TIP3 OH248567 7.670 2.120 20.826 -0.1069 -0.3914 0.3922 31315TIP3 H148568 7.634 2.081 20.906 0.4857 0.1874 0.9557 31315TIP3 H248569 7.726 2.051 20.790 -0.6987 -0.8056 0.2409 31316TIP3 OH248570 10.403 10.869 2.737 -0.0288 -0.3688 0.2922 31316TIP3 H148571 10.354 10.868 2.655 0.8158 -0.3743 -0.2264 31316TIP3 H248572 10.478 10.926 2.720 0.4221 -0.7661 0.8983 31317TIP3 OH248573 10.505 2.394 21.305 0.2602 -0.0444 -0.2326 31317TIP3 H148574 10.460 2.368 21.385 0.3998 -0.0617 -0.1602 31317TIP3 H248575 10.459 2.473 21.276 1.1235 0.8237 0.6685 31318TIP3 OH248576 10.934 1.737 2.145 0.0800 0.4947 -0.4752 31318TIP3 H148577 10.842 1.730 2.119 0.0083 -0.9190 0.0866 31318TIP3 H248578 10.982 1.688 2.078 0.2742 0.0253 0.0025 31319TIP3 OH248579 9.855 11.233 20.661 0.4962 -0.9011 -0.6134 31319TIP3 H148580 9.803 11.159 20.695 0.8977 -1.0097 -0.2363 31319TIP3 H248581 9.811 11.256 20.578 0.9913 -2.2595 -1.2886 31320TIP3 OH248582 3.889 3.873 1.987 -0.3966 -0.4574 -0.3699 31320TIP3 H148583 3.903 3.880 1.892 -0.7456 -0.2323 -0.4086 31320TIP3 H248584 3.835 3.949 2.008 0.0677 -0.2535 0.0891 31321TIP3 OH248585 0.626 4.127 19.042 -0.5031 0.3524 -0.5542 31321TIP3 H148586 0.617 4.060 18.974 -1.6898 -0.3719 0.2832 31321TIP3 H248587 0.628 4.210 18.994 0.2452 -0.2169 -1.5587 31322TIP3 OH248588 2.580 9.845 -0.023 0.3349 0.4138 -0.0343 31322TIP3 H148589 2.502 9.845 0.033 0.2524 0.0292 -0.1474 31322TIP3 H248590 2.650 9.814 0.034 0.5774 1.5247 0.2984 31323TIP3 OH248591 0.529 8.955 2.527 0.3289 -0.1590 0.1082 31323TIP3 H148592 0.590 8.900 2.577 -0.1445 0.3664 1.3077 31323TIP3 H248593 0.442 8.920 2.549 0.0885 0.3556 -0.0070 31324TIP3 OH248594 8.093 4.818 20.254 -0.2048 -0.2724 -0.0062 31324TIP3 H148595 8.001 4.810 20.280 0.6019 -1.3686 2.9274 31324TIP3 H248596 8.132 4.874 20.321 1.8888 -2.5330 0.8175 31325TIP3 OH248597 9.813 1.871 2.393 0.1171 0.5832 0.1920 31325TIP3 H148598 9.816 1.808 2.321 -0.1146 2.3046 -1.4228 31325TIP3 H248599 9.738 1.844 2.445 -0.7235 0.2143 -1.1520 31326TIP3 OH248600 8.675 3.152 4.324 0.4978 -0.1198 -0.0572 31326TIP3 H148601 8.582 3.173 4.326 0.4594 -0.2213 -0.5461 31326TIP3 H248602 8.702 3.170 4.234 0.8362 -0.5601 -0.0520 31327TIP3 OH248603 8.815 5.597 1.322 -0.1800 0.1256 -0.5314 31327TIP3 H148604 8.769 5.525 1.280 1.1146 -0.3027 -1.2795 31327TIP3 H248605 8.750 5.667 1.331 -1.0629 -0.6121 -1.1378 31328TIP3 OH248606 8.424 3.356 21.153 -0.0972 -0.3563 -0.1141 31328TIP3 H148607 8.339 3.372 21.113 -0.0419 -0.1872 -0.1680 31328TIP3 H248608 8.417 3.393 21.241 -0.8745 -2.4479 0.7723 31329TIP3 OH248609 1.051 5.893 21.290 0.1407 0.1414 0.6690 31329TIP3 H148610 1.024 5.948 21.364 1.4150 -0.7036 1.8162 31329TIP3 H248611 0.992 5.817 21.294 -0.8179 0.8121 -0.1745 31330TIP3 OH248612 4.556 8.541 1.681 0.0219 0.2605 0.5728 31330TIP3 H148613 4.551 8.447 1.698 0.4960 -0.0191 -0.7959 31330TIP3 H248614 4.485 8.578 1.735 -2.4066 -1.2466 -1.3447 31331TIP3 OH248615 10.558 2.730 1.457 -0.4280 0.7425 0.2367 31331TIP3 H148616 10.632 2.748 1.515 -0.7894 1.3340 0.5327 31331TIP3 H248617 10.495 2.685 1.512 -0.1576 -0.0594 -0.1031 31332TIP3 OH248618 9.486 7.848 2.121 0.0977 -0.1910 -0.2617 31332TIP3 H148619 9.433 7.772 2.097 1.8375 -1.5700 0.0299 31332TIP3 H248620 9.513 7.886 2.038 -3.4805 2.2599 -0.5233 31333TIP3 OH248621 9.402 4.423 22.101 0.0283 -0.0471 -0.3795 31333TIP3 H148622 9.417 4.495 22.163 -1.6295 0.6732 -0.7701 31333TIP3 H248623 9.408 4.344 22.155 -0.2050 0.4973 0.4648 31334TIP3 OH248624 6.562 7.231 3.298 -0.0405 -0.2792 0.0669 31334TIP3 H148625 6.504 7.209 3.225 -0.6683 0.0377 0.4619 31334TIP3 H248626 6.503 7.245 3.372 0.5986 -0.6609 0.6545 31335TIP3 OH248627 8.052 3.463 0.319 0.1795 -0.7954 -0.0842 31335TIP3 H148628 8.016 3.491 0.234 0.6577 0.5001 0.1284 31335TIP3 H248629 8.132 3.416 0.297 0.4345 -0.2422 -0.3398 31336TIP3 OH248630 2.092 0.505 19.320 0.0944 0.3888 -0.0452 31336TIP3 H148631 2.133 0.554 19.391 0.2082 1.1251 -0.6019 31336TIP3 H248632 2.165 0.478 19.264 0.1470 -1.3970 0.8216 31337TIP3 OH248633 1.034 0.996 21.009 -0.4267 -1.0314 -0.2276 31337TIP3 H148634 1.098 1.066 21.019 -0.0708 -1.3970 0.0787 31337TIP3 H248635 1.036 0.974 20.916 -0.2861 -0.8741 -0.2628 31338TIP3 OH248636 4.195 0.433 21.486 -0.5771 -0.0745 0.1427 31338TIP3 H148637 4.244 0.368 21.536 0.9502 0.9583 0.0370 31338TIP3 H248638 4.191 0.397 21.398 -0.5228 -0.4374 0.2858 31339TIP3 OH248639 1.079 6.158 1.829 -0.1274 0.3406 0.2174 31339TIP3 H148640 1.173 6.164 1.810 -0.3521 -2.4845 -2.6942 31339TIP3 H248641 1.041 6.236 1.787 0.6960 0.2522 -0.7330 31340TIP3 OH248642 6.180 1.516 1.773 -0.1528 0.2018 -0.1827 31340TIP3 H148643 6.244 1.506 1.843 -0.4035 -0.1483 0.0002 31340TIP3 H248644 6.111 1.569 1.811 -1.0068 -1.2200 0.3404 31341TIP3 OH248645 3.561 2.886 2.967 0.8151 0.2751 -0.2234 31341TIP3 H148646 3.550 2.801 2.925 -0.4031 0.6620 -0.7592 31341TIP3 H248647 3.479 2.899 3.016 0.6931 1.4121 -0.6913 31342TIP3 OH248648 10.424 6.772 20.634 0.1594 -0.0611 -0.7690 31342TIP3 H148649 10.412 6.835 20.563 -0.7590 -2.0549 -2.4897 31342TIP3 H248650 10.517 6.748 20.629 0.2821 0.3928 -0.7397 31343TIP3 OH248651 7.156 4.297 21.130 -0.1421 -0.2655 -0.9046 31343TIP3 H148652 7.243 4.265 21.108 -0.2453 -0.2586 -1.3301 31343TIP3 H248653 7.167 4.390 21.147 -0.0671 -0.2664 -0.9499 31344TIP3 OH248654 11.489 5.173 20.263 -0.5945 -0.5513 0.6564 31344TIP3 H148655 11.531 5.241 20.315 -1.7619 0.2589 0.5747 31344TIP3 H248656 11.558 5.110 20.245 1.0788 1.5958 -0.9804 31345TIP3 OH248657 10.471 4.443 19.719 0.0549 -0.5638 0.3866 31345TIP3 H148658 10.565 4.435 19.739 0.2587 -2.3605 -0.9471 31345TIP3 H248659 10.442 4.518 19.770 2.4439 0.7076 0.0420 31346TIP3 OH248660 4.674 7.027 1.070 -0.4079 0.4425 0.2766 31346TIP3 H148661 4.750 7.082 1.091 -1.2290 2.7927 -2.3048 31346TIP3 H248662 4.604 7.089 1.051 -2.7752 -1.6399 1.6311 31347TIP3 OH248663 10.412 8.100 2.498 -0.0387 -0.1503 -0.5556 31347TIP3 H148664 10.351 8.115 2.427 -1.4439 0.3487 0.7047 31347TIP3 H248665 10.357 8.082 2.574 1.3870 0.0441 0.5749 31348TIP3 OH248666 10.784 3.824 0.925 -0.6762 0.2763 0.1466 31348TIP3 H148667 10.858 3.884 0.920 -1.2036 0.8814 -0.8289 31348TIP3 H248668 10.771 3.795 0.834 0.0183 -1.9069 0.6729 31349TIP3 OH248669 7.439 6.915 0.241 0.0892 -0.2564 -0.8199 31349TIP3 H148670 7.523 6.947 0.275 -0.3614 0.4452 -0.3444 31349TIP3 H248671 7.428 6.961 0.158 0.4470 -0.8057 -1.1875 31350TIP3 OH248672 10.848 5.371 19.030 -0.7529 -0.9336 -0.5073 31350TIP3 H148673 10.902 5.433 18.981 0.3546 0.1442 1.9334 31350TIP3 H248674 10.788 5.336 18.965 0.4944 0.5416 -2.5824 31351TIP3 OH248675 9.204 7.054 2.137 -0.2133 0.3980 0.1997 31351TIP3 H148676 9.271 7.122 2.127 0.3069 0.4315 3.0541 31351TIP3 H248677 9.249 6.983 2.183 -1.4080 -0.8401 -0.4759 31352TIP3 OH248678 10.222 9.833 21.525 -0.0444 0.1747 -0.3613 31352TIP3 H148679 10.195 9.793 21.442 1.1462 0.9815 -1.1718 31352TIP3 H248680 10.318 9.826 21.525 -0.0153 0.3133 0.8951 31353TIP3 OH248681 1.745 7.631 3.191 0.5567 -0.0227 0.1325 31353TIP3 H148682 1.775 7.686 3.263 2.9375 0.0034 -0.7985 31353TIP3 H248683 1.675 7.682 3.149 3.0042 2.6857 -1.0354 31354TIP3 OH248684 9.431 6.935 19.849 -0.5403 -0.4118 -0.5607 31354TIP3 H148685 9.523 6.923 19.827 -0.4317 -0.9253 0.1470 31354TIP3 H248686 9.385 6.931 19.765 0.1876 0.9708 -1.0467 31355TIP3 OH248687 9.028 5.497 19.813 0.3374 0.9334 -0.0919 31355TIP3 H148688 9.062 5.408 19.814 0.1813 0.8581 1.4617 31355TIP3 H248689 9.081 5.542 19.748 1.8111 0.2119 0.5503 31356TIP3 OH248690 2.480 2.729 20.396 -0.1797 -0.6480 -0.0841 31356TIP3 H148691 2.431 2.736 20.314 2.1269 -1.8192 -1.6812 31356TIP3 H248692 2.504 2.636 20.402 0.7970 -0.3478 1.2479 31357TIP3 OH248693 0.744 4.885 19.652 -0.2609 0.3053 -0.1724 31357TIP3 H148694 0.812 4.824 19.679 -0.1675 0.6019 0.2614 31357TIP3 H248695 0.765 4.967 19.696 1.4786 1.6656 -3.2213 31358TIP3 OH248696 0.980 0.124 20.242 -0.3495 -0.0283 0.0373 31358TIP3 H148697 1.011 0.086 20.325 -0.4816 -1.8709 -0.7014 31358TIP3 H248698 1.040 0.196 20.224 0.1050 -0.0482 1.3809 31359TIP3 OH248699 3.611 4.883 0.794 0.4469 0.3070 0.0253 31359TIP3 H148700 3.548 4.850 0.858 -1.4645 1.6483 -1.0720 31359TIP3 H248701 3.570 4.867 0.709 2.5587 -0.6860 -0.8816 31360TIP3 OH248702 1.509 8.565 2.515 -0.0231 0.3667 0.5583 31360TIP3 H148703 1.496 8.470 2.523 0.3581 0.4401 2.4405 31360TIP3 H248704 1.563 8.588 2.590 0.7479 1.9430 -0.4319 31361TIP3 OH248705 0.104 3.811 22.268 -0.3989 -0.4234 -0.0438 31361TIP3 H148706 0.049 3.745 22.226 -2.1125 -0.6925 2.4100 31361TIP3 H248707 0.048 3.849 22.337 1.2180 2.1294 0.0003 31362TIP3 OH248708 2.202 7.869 0.087 0.0855 -0.2624 -0.6953 31362TIP3 H148709 2.128 7.930 0.092 0.0754 -0.2477 -1.0051 31362TIP3 H248710 2.274 7.922 0.053 -0.0320 -0.5234 -1.3544 31363TIP3 OH248711 8.159 11.274 1.387 0.5396 -0.4044 0.9360 31363TIP3 H148712 8.253 11.265 1.397 0.6614 -0.8647 -0.4211 31363TIP3 H248713 8.138 11.224 1.308 -0.3346 2.4991 -0.8240 31364TIP3 OH248714 1.835 10.287 2.276 0.1540 -0.1655 0.0343 31364TIP3 H148715 1.865 10.316 2.191 1.0715 -1.8739 -0.2623 31364TIP3 H248716 1.891 10.333 2.339 -0.2315 0.7517 -0.2753 31365TIP3 OH248717 1.503 5.103 3.461 -0.5782 0.0152 -0.0700 31365TIP3 H148718 1.418 5.070 3.489 -0.8129 0.7236 0.0506 31365TIP3 H248719 1.548 5.126 3.543 -0.5588 0.3484 -0.1745 31366TIP3 OH248720 10.571 3.707 1.849 -0.3101 0.7302 -0.3348 31366TIP3 H148721 10.648 3.764 1.850 0.4772 -0.2461 -1.7046 31366TIP3 H248722 10.528 3.724 1.933 1.2841 1.4495 0.3859 31367TIP3 OH248723 0.926 3.132 0.585 -0.7537 0.2646 0.1977 31367TIP3 H148724 0.996 3.089 0.537 0.6820 -0.4572 2.7987 31367TIP3 H248725 0.944 3.226 0.574 0.8173 0.0886 1.0780 31368TIP3 OH248726 7.882 10.885 22.341 -0.2102 -0.2906 -0.1155 31368TIP3 H148727 7.807 10.908 22.287 0.9988 2.0771 -0.9091 31368TIP3 H248728 7.844 10.865 22.427 -2.0397 -2.9465 -1.4095 31369TIP3 OH248729 11.384 0.380 2.509 0.1014 -0.0480 0.2470 31369TIP3 H148730 11.335 0.450 2.552 1.4834 0.7101 0.6597 31369TIP3 H248731 11.439 0.425 2.444 0.9607 -0.7364 0.4685 31370TIP3 OH248732 10.401 3.979 0.634 0.0933 -0.5445 0.6074 31370TIP3 H148733 10.387 4.064 0.593 2.7174 0.4395 1.5999 31370TIP3 H248734 10.458 3.932 0.573 3.3195 0.6172 2.5090 31371TIP3 OH248735 2.149 7.801 0.971 0.1287 -0.2268 0.2805 31371TIP3 H148736 2.212 7.845 1.028 -0.2717 0.9051 -0.1355 31371TIP3 H248737 2.074 7.860 0.967 -0.1986 -0.6920 -0.7236 31372TIP3 OH248738 5.279 9.818 0.213 -0.6474 0.0488 0.3849 31372TIP3 H148739 5.186 9.837 0.207 -0.6909 -0.0584 0.6553 31372TIP3 H248740 5.286 9.760 0.290 -0.4681 -0.6180 -0.1190 31373TIP3 OH248741 0.302 0.690 22.472 -0.4009 -0.3007 -0.4353 31373TIP3 H148742 0.252 0.764 22.437 1.2293 0.5561 -1.0659 31373TIP3 H248743 0.332 0.642 22.394 0.0116 -0.6109 -0.0924 31374TIP3 OH248744 2.849 0.583 21.823 0.1906 -0.4368 0.3151 31374TIP3 H148745 2.812 0.553 21.740 -1.9545 1.3979 0.5069 31374TIP3 H248746 2.822 0.518 21.887 -0.9071 -0.2486 0.0677 31375TIP3 OH248747 1.793 2.235 0.109 0.5782 -0.2149 0.5252 31375TIP3 H148748 1.828 2.229 0.020 0.5203 0.6849 0.4340 31375TIP3 H248749 1.795 2.329 0.129 -1.4682 -0.1499 0.6324 31376TIP3 OH248750 5.926 9.481 2.917 -0.6611 -0.0205 -0.2530 31376TIP3 H148751 6.012 9.475 2.876 -0.3870 0.0914 0.2955 31376TIP3 H248752 5.937 9.438 3.002 -1.9696 -2.9724 -1.4426 31377TIP3 OH248753 9.391 5.779 20.207 0.0722 -0.6844 0.0468 31377TIP3 H148754 9.344 5.853 20.168 0.1643 -0.3299 0.6004 31377TIP3 H248755 9.337 5.752 20.281 0.9121 -0.0152 0.9409 31378TIP3 OH248756 4.522 3.545 21.091 0.2427 -0.5279 0.0303 31378TIP3 H148757 4.482 3.607 21.030 0.9849 -0.1172 -0.0458 31378TIP3 H248758 4.459 3.540 21.164 0.7148 1.2582 0.6194 31379TIP3 OH248759 5.392 3.023 1.187 0.5599 -0.0950 0.3942 31379TIP3 H148760 5.403 3.022 1.282 0.2355 -0.3187 0.4295 31379TIP3 H248761 5.473 3.062 1.154 0.5430 0.2749 0.7825 31380TIP3 OH248762 2.430 5.815 22.369 0.3776 0.5149 0.0527 31380TIP3 H148763 2.487 5.869 22.424 0.1511 0.4291 0.3710 31380TIP3 H248764 2.491 5.770 22.310 0.5846 0.9633 -0.0861 31381TIP3 OH248765 10.707 7.677 1.987 -0.5350 -0.0939 -0.2668 31381TIP3 H148766 10.750 7.746 1.937 -1.6899 0.3606 -0.6576 31381TIP3 H248767 10.618 7.674 1.952 -0.5997 -1.5788 -0.0558 31382TIP3 OH248768 10.526 1.394 2.711 -0.8041 -0.2726 0.0097 31382TIP3 H148769 10.525 1.482 2.749 -2.1300 -0.1838 -0.1825 31382TIP3 H248770 10.586 1.344 2.766 -1.2890 0.3355 1.1042 31383TIP3 OH248771 8.324 1.386 19.552 -0.0087 0.6393 0.6696 31383TIP3 H148772 8.276 1.469 19.554 0.1566 0.7263 1.8559 31383TIP3 H248773 8.316 1.355 19.462 -2.3130 0.6429 0.8251 31384TIP3 OH248774 11.101 10.160 20.578 0.2124 0.1891 -0.2518 31384TIP3 H148775 11.021 10.196 20.542 0.2114 -0.8744 -1.3607 31384TIP3 H248776 11.116 10.210 20.658 -1.2545 0.7636 -0.3141 31385TIP3 OH248777 8.112 0.013 3.156 -0.0378 -0.4169 -1.0286 31385TIP3 H148778 8.125 -0.010 3.248 1.1583 0.5392 -0.9334 31385TIP3 H248779 8.200 0.012 3.119 -0.3803 0.3298 -1.8888 31386TIP3 OH248780 2.367 9.412 3.467 0.5517 0.0160 -0.0077 31386TIP3 H148781 2.338 9.429 3.557 1.7621 0.5730 0.3056 31386TIP3 H248782 2.314 9.338 3.438 -1.0633 0.9079 0.5467 31387TIP3 OH248783 6.371 9.497 0.527 -0.0411 0.0998 0.2344 31387TIP3 H148784 6.390 9.520 0.618 2.5290 -1.1448 0.1220 31387TIP3 H248785 6.279 9.472 0.527 -0.5528 1.7169 2.1170 31388TIP3 OH248786 7.932 5.228 1.116 0.1299 -0.2096 0.5745 31388TIP3 H148787 7.843 5.198 1.132 -0.1879 -0.7196 -1.7856 31388TIP3 H248788 7.930 5.322 1.131 -0.9527 -0.1324 -0.0221 31389TIP3 OH248789 9.171 0.077 21.443 -0.2535 -0.1897 -0.2337 31389TIP3 H148790 9.134 0.164 21.456 -0.4853 -0.3763 0.3889 31389TIP3 H248791 9.141 0.052 21.355 -0.2239 0.3334 -0.3986 31390TIP3 OH248792 0.873 4.922 19.035 -0.2367 -0.2814 0.1392 31390TIP3 H148793 0.791 4.932 19.083 -0.7662 -1.6315 -0.4292 31390TIP3 H248794 0.887 5.006 18.992 -2.0548 -0.4231 -0.8345 31391TIP3 OH248795 2.068 10.532 18.953 -0.0880 -0.1279 0.1617 31391TIP3 H148796 2.039 10.617 18.920 1.0265 0.7114 1.2475 31391TIP3 H248797 2.135 10.503 18.891 2.4112 1.7042 1.7822 31392TIP3 OH248798 9.959 8.346 22.193 0.0619 -0.5172 0.0846 31392TIP3 H148799 10.049 8.378 22.186 0.0336 -0.7142 -1.5080 31392TIP3 H248800 9.912 8.417 22.237 1.0643 -0.6237 1.4112 31393TIP3 OH248801 9.191 0.104 2.788 -0.3888 0.3109 -0.0770 31393TIP3 H148802 9.197 0.115 2.883 -2.1879 -0.3482 0.1555 31393TIP3 H248803 9.098 0.089 2.771 0.1170 -1.4233 -1.7316 31394TIP3 OH248804 3.400 9.513 21.886 -0.5138 0.1838 -0.0202 31394TIP3 H148805 3.465 9.555 21.942 -0.0549 -4.0206 3.0154 31394TIP3 H248806 3.320 9.513 21.938 -0.9267 -1.1511 -0.6315 31395TIP3 OH248807 5.279 8.943 2.367 -0.7944 0.0171 0.5437 31395TIP3 H148808 5.277 8.928 2.273 -1.5948 -0.2711 0.5976 31395TIP3 H248809 5.236 8.866 2.404 2.0884 -1.3280 1.3471 31396TIP3 OH248810 3.677 0.435 21.683 -0.1069 -0.0973 -0.1454 31396TIP3 H148811 3.756 0.385 21.704 -1.5583 -1.8619 1.6249 31396TIP3 H248812 3.613 0.368 21.657 -1.2449 1.1783 -0.7521 31397TIP3 OH248813 0.536 8.728 1.143 -0.2664 0.3980 0.0542 31397TIP3 H148814 0.538 8.823 1.141 -0.4776 0.4253 0.8406 31397TIP3 H248815 0.626 8.702 1.163 -0.1902 0.4214 -0.2437 31398TIP3 OH248816 10.989 4.740 0.586 0.0279 -0.1630 -0.3943 31398TIP3 H148817 10.947 4.712 0.504 0.5373 1.4761 -1.2707 31398TIP3 H248818 10.969 4.671 0.649 -0.6873 -1.2911 -1.8111 31399TIP3 OH248819 0.018 6.157 21.523 -0.4951 -0.4910 -0.2752 31399TIP3 H148820 0.105 6.152 21.484 -1.1672 -0.1265 -1.9157 31399TIP3 H248821 -0.027 6.078 21.494 -0.6617 -0.7785 0.7262 31400TIP3 OH248822 10.641 1.407 21.362 0.0159 0.2306 0.6592 31400TIP3 H148823 10.676 1.400 21.273 -1.4381 -0.2764 0.0947 31400TIP3 H248824 10.589 1.488 21.361 3.0332 2.3793 2.2184 31401TIP3 OH248825 1.824 7.419 2.453 0.1738 0.3684 -0.2069 31401TIP3 H148826 1.916 7.445 2.456 0.5697 -1.0176 0.5015 31401TIP3 H248827 1.782 7.486 2.399 0.8636 3.0779 2.3536 31402TIP3 OH248828 0.564 8.006 0.479 0.1603 -0.3148 0.6566 31402TIP3 H148829 0.600 8.047 0.558 -0.7235 -0.2783 1.0519 31402TIP3 H248830 0.522 8.078 0.432 -0.1417 -0.5066 0.6295 31403TIP3 OH248831 5.432 5.915 21.355 0.1413 0.2036 -0.5154 31403TIP3 H148832 5.367 5.974 21.392 0.1021 0.3303 -0.7861 31403TIP3 H248833 5.418 5.919 21.261 -0.5658 -1.0398 -0.4883 31404TIP3 OH248834 11.523 0.438 22.398 -0.0514 0.2035 -0.4400 31404TIP3 H148835 11.559 0.469 22.482 0.3387 -0.6557 -0.2865 31404TIP3 H248836 11.471 0.361 22.421 0.8039 -0.5884 -1.1009 31405TIP3 OH248837 3.830 8.683 2.358 0.1346 -0.1349 0.9066 31405TIP3 H148838 3.778 8.763 2.360 0.1516 -0.1197 0.7710 31405TIP3 H248839 3.919 8.712 2.339 0.2688 -0.1254 1.5365 31406TIP3 OH248840 1.738 11.292 19.494 0.2894 0.2914 -0.1854 31406TIP3 H148841 1.822 11.332 19.519 1.0010 -0.0227 -1.9353 31406TIP3 H248842 1.711 11.341 19.417 -0.7011 -0.2087 -0.1684 31407TIP3 OH248843 4.598 3.585 3.057 -0.0116 0.4351 -0.0209 31407TIP3 H148844 4.543 3.651 3.101 0.8560 1.6830 -0.7469 31407TIP3 H248845 4.555 3.502 3.077 -0.7914 1.1412 1.4688 31408TIP3 OH248846 2.824 9.568 19.451 -0.0638 0.0518 0.2226 31408TIP3 H148847 2.778 9.486 19.468 -0.3187 0.1587 0.0488 31408TIP3 H248848 2.807 9.587 19.359 1.6510 -0.7489 -0.2993 31409TIP3 OH248849 3.194 4.476 3.736 -0.3006 -0.1362 -0.2709 31409TIP3 H148850 3.203 4.394 3.686 0.4336 0.3240 -0.9046 31409TIP3 H248851 3.174 4.542 3.670 0.7587 0.4956 0.0225 31410TIP3 OH248852 1.277 6.087 20.449 0.0381 0.2504 0.0088 31410TIP3 H148853 1.277 6.159 20.386 -1.8861 -0.2369 -0.6072 31410TIP3 H248854 1.206 6.107 20.509 1.4752 0.4109 1.7321 31411TIP3 OH248855 4.910 4.232 1.025 -0.1968 0.0538 -0.3441 31411TIP3 H148856 4.911 4.303 0.961 -2.4435 -0.6658 -1.2790 31411TIP3 H248857 4.976 4.258 1.090 0.2278 2.1560 -1.5099 31412TIP3 OH248858 5.638 4.543 21.965 0.4980 -0.2065 -0.2794 31412TIP3 H148859 5.610 4.542 22.057 -1.0493 0.6838 -0.6988 31412TIP3 H248860 5.733 4.539 21.969 0.4241 -1.1746 1.3302 31413TIP3 OH248861 5.840 10.097 0.099 0.0849 -0.4311 -0.0766 31413TIP3 H148862 5.863 10.129 0.186 1.3028 1.3016 -0.9854 31413TIP3 H248863 5.838 10.001 0.109 -0.5578 -0.2700 1.9969 31414TIP3 OH248864 0.049 9.876 21.979 0.3845 -0.2834 -0.4488 31414TIP3 H148865 0.015 9.938 21.915 0.1578 1.7642 1.5135 31414TIP3 H248866 -0.007 9.887 22.056 3.3740 0.8643 1.7690 31415TIP3 OH248867 10.482 5.913 0.380 0.1367 0.2915 0.3163 31415TIP3 H148868 10.459 5.834 0.333 -0.2359 0.4931 0.1553 31415TIP3 H248869 10.510 5.882 0.467 -1.0405 0.0546 0.6286 31416TIP3 OH248870 11.176 9.173 21.072 0.2187 0.1096 0.4312 31416TIP3 H148871 11.205 9.099 21.126 1.8263 1.3313 1.3200 31416TIP3 H248872 11.202 9.149 20.983 -1.7605 -1.5797 0.2337 31417TIP3 OH248873 1.123 2.070 3.095 -0.2988 -0.4401 0.3865 31417TIP3 H148874 1.117 2.118 3.178 -0.9884 -0.3755 0.3036 31417TIP3 H248875 1.032 2.047 3.073 -0.4648 1.6301 -1.5551 31418TIP3 OH248876 9.729 8.305 0.588 -0.7461 0.4630 -0.4915 31418TIP3 H148877 9.757 8.395 0.598 -2.4517 0.9196 0.5913 31418TIP3 H248878 9.642 8.302 0.629 -0.2300 -1.9392 0.6284 31419TIP3 OH248879 10.604 5.276 0.393 -1.1584 0.3497 -0.5895 31419TIP3 H148880 10.565 5.348 0.443 0.8154 1.2117 -0.2248 31419TIP3 H248881 10.529 5.220 0.370 -2.6499 2.1082 -0.2484 31420TIP3 OH248882 2.070 3.341 0.888 -0.0376 0.0434 0.4783 31420TIP3 H148883 2.116 3.422 0.864 -1.0330 0.1541 -1.1729 31420TIP3 H248884 1.986 3.371 0.923 -0.8085 -0.2745 -1.0457 31421TIP3 OH248885 6.629 5.447 1.322 0.3066 1.1329 -0.7184 31421TIP3 H148886 6.613 5.482 1.410 0.2305 -1.7496 0.5116 31421TIP3 H248887 6.717 5.476 1.300 1.0729 0.3826 1.1453 31422TIP3 OH248888 5.160 3.915 3.184 -0.4934 0.5933 -0.0332 31422TIP3 H148889 5.237 3.943 3.134 -0.1145 0.2592 0.3665 31422TIP3 H248890 5.159 3.820 3.177 1.6958 0.1614 3.6383 31423TIP3 OH248891 4.943 0.444 20.133 0.2736 0.1453 -0.0330 31423TIP3 H148892 4.855 0.477 20.151 0.6019 1.5877 -0.9242 31423TIP3 H248893 5.001 0.509 20.172 0.9495 0.3221 -1.3034 31424TIP3 OH248894 3.466 8.964 0.871 0.1373 -0.3508 -0.6702 31424TIP3 H148895 3.552 8.965 0.912 -1.3827 0.8721 2.8325 31424TIP3 H248896 3.441 9.056 0.863 -1.1709 -0.6955 -0.8467 31425TIP3 OH248897 10.703 6.300 20.425 -0.0247 -0.1438 -0.0006 31425TIP3 H148898 10.665 6.244 20.357 1.3003 -0.2993 -0.6396 31425TIP3 H248899 10.697 6.247 20.505 0.4810 -0.8846 -0.4406 31426TIP3 OH248900 7.616 6.176 1.592 -0.8562 0.2562 0.2102 31426TIP3 H148901 7.564 6.108 1.548 1.4364 -1.4045 -0.1166 31426TIP3 H248902 7.640 6.237 1.523 -1.9627 0.7837 0.2786 31427TIP3 OH248903 0.135 0.399 2.429 0.7348 0.4361 0.0044 31427TIP3 H148904 0.165 0.452 2.502 0.3366 -1.1246 1.3578 31427TIP3 H248905 0.169 0.311 2.448 0.7232 0.0128 -1.7490 31428TIP3 OH248906 3.122 6.302 21.507 -0.4627 0.1192 0.0974 31428TIP3 H148907 3.110 6.396 21.494 -1.3304 0.2852 1.6950 31428TIP3 H248908 3.033 6.267 21.503 -0.2399 -0.4844 0.4329 31429TIP3 OH248909 8.665 6.218 21.261 -0.5768 -0.5262 -0.6648 31429TIP3 H148910 8.755 6.199 21.236 -0.5808 -0.0120 -1.0902 31429TIP3 H248911 8.662 6.201 21.355 -0.2059 -1.1589 -0.7590 31430TIP3 OH248912 0.697 1.841 19.094 -0.0477 0.0330 0.1468 31430TIP3 H148913 0.747 1.787 19.034 -0.8337 0.3708 -0.8419 31430TIP3 H248914 0.702 1.795 19.178 1.6290 -0.0860 0.0042 31431TIP3 OH248915 4.690 2.931 2.539 0.0679 -0.6909 0.0465 31431TIP3 H148916 4.731 2.928 2.452 -0.0902 -1.0619 -0.0162 31431TIP3 H248917 4.597 2.940 2.521 -0.3490 -3.7214 0.0716 31432TIP3 OH248918 11.215 10.849 2.315 0.7271 -0.6081 0.1693 31432TIP3 H148919 11.239 10.786 2.247 -2.3116 -3.4772 1.4219 31432TIP3 H248920 11.245 10.809 2.397 -1.9345 -0.9755 1.0748 31433TIP3 OH248921 4.541 2.214 22.274 -0.7555 -0.4878 -0.9596 31433TIP3 H148922 4.588 2.137 22.307 -1.1744 -0.9977 -1.5328 31433TIP3 H248923 4.462 2.219 22.328 -0.5166 -0.1880 -0.6271 31434TIP3 OH248924 9.987 8.686 20.852 -0.6444 -0.3832 0.4072 31434TIP3 H148925 9.930 8.743 20.903 0.9604 1.7061 -0.0047 31434TIP3 H248926 10.035 8.635 20.918 -0.1657 0.7142 0.9360 31435TIP3 OH248927 1.706 0.088 2.103 0.0834 0.4942 -0.3384 31435TIP3 H148928 1.636 0.149 2.080 1.1712 1.3625 -1.4433 31435TIP3 H248929 1.660 0.007 2.124 -1.3274 1.3684 0.1394 31436TIP3 OH248930 1.500 2.060 19.612 -0.3965 0.2562 0.0246 31436TIP3 H148931 1.513 2.021 19.699 -3.0390 0.3041 0.5013 31436TIP3 H248932 1.481 2.152 19.630 -2.5685 -0.0628 -0.4309 31437TIP3 OH248933 10.649 4.720 2.105 0.2721 -0.5173 -0.6532 31437TIP3 H148934 10.692 4.652 2.052 0.0880 -1.0983 -0.0728 31437TIP3 H248935 10.687 4.802 2.074 2.8757 -1.0678 0.7174 31438TIP3 OH248936 1.755 7.569 0.174 -0.5107 0.4579 -0.8072 31438TIP3 H148937 1.822 7.531 0.118 1.0972 0.0076 1.2891 31438TIP3 H248938 1.797 7.647 0.212 -0.7131 -0.4319 1.3926 31439TIP3 OH248939 0.849 3.270 22.028 -0.0779 0.1465 -0.0777 31439TIP3 H148940 0.815 3.315 21.951 -2.0961 -2.1754 -0.6910 31439TIP3 H248941 0.851 3.177 22.003 -0.1735 -0.6246 2.4332 31440TIP3 OH248942 9.075 8.898 3.194 0.2499 -0.1804 -0.0904 31440TIP3 H148943 9.034 8.817 3.165 0.8085 -0.6595 0.4345 31440TIP3 H248944 9.014 8.967 3.166 -0.1791 -0.7665 -0.6261 31441TIP3 OH248945 11.488 9.683 21.813 -0.3942 -0.4998 0.2430 31441TIP3 H148946 11.404 9.721 21.788 -0.5535 0.3453 1.9107 31441TIP3 H248947 11.536 9.755 21.853 1.4551 -0.7864 -1.3471 31442TIP3 OH248948 6.952 4.114 2.618 -0.1158 0.1177 -0.5208 31442TIP3 H148949 6.868 4.079 2.587 0.1651 -2.9560 1.7104 31442TIP3 H248950 7.016 4.083 2.554 -0.2384 -1.2441 -0.0309 31443TIP3 OH248951 4.870 8.213 2.695 0.6025 0.8425 -0.4060 31443TIP3 H148952 4.935 8.143 2.684 1.4136 1.2060 1.6563 31443TIP3 H248953 4.810 8.201 2.621 1.6274 -1.0161 -1.0158 31444TIP3 OH248954 1.209 4.299 2.841 -0.1571 -0.4361 0.9634 31444TIP3 H148955 1.218 4.207 2.815 0.6679 -0.4108 1.1353 31444TIP3 H248956 1.298 4.327 2.862 -0.5192 0.1448 1.7823 31445TIP3 OH248957 1.046 10.852 18.475 0.3511 0.5009 -0.3415 31445TIP3 H148958 1.001 10.774 18.443 -1.3027 0.9665 0.7325 31445TIP3 H248959 0.993 10.925 18.443 0.9160 1.1158 0.1153 31446TIP3 OH248960 0.754 9.662 1.431 0.0135 -0.7858 0.8054 31446TIP3 H148961 0.810 9.730 1.395 -0.5467 1.1183 3.2401 31446TIP3 H248962 0.670 9.674 1.387 -0.3889 0.8910 1.9082 31447TIP3 OH248963 2.287 9.297 1.199 -0.6908 0.4287 0.1743 31447TIP3 H148964 2.312 9.383 1.232 0.0599 0.2075 0.2004 31447TIP3 H248965 2.327 9.235 1.260 0.2241 0.0251 -0.7883 31448TIP3 OH248966 2.289 10.959 1.593 0.1570 -0.2284 0.0181 31448TIP3 H148967 2.336 11.015 1.532 0.3905 0.8453 1.1336 31448TIP3 H248968 2.197 10.976 1.576 0.2218 0.1425 0.0260 31449TIP3 OH248969 6.161 5.060 0.776 0.4122 -0.2552 0.9334 31449TIP3 H148970 6.195 5.079 0.863 -1.0036 1.0238 1.2612 31449TIP3 H248971 6.085 5.117 0.767 0.6739 -0.1590 -1.2640 31450TIP3 OH248972 0.826 0.844 1.548 0.8985 0.1791 0.0784 31450TIP3 H148973 0.770 0.901 1.496 1.4577 0.1526 -0.5716 31450TIP3 H248974 0.789 0.756 1.535 1.4557 0.0689 -0.8772 31451TIP3 OH248975 6.506 9.417 3.458 0.1368 -0.1609 0.2768 31451TIP3 H148976 6.472 9.333 3.426 0.4377 -0.1489 -0.0748 31451TIP3 H248977 6.516 9.403 3.553 0.0825 -0.4896 0.2371 31452TIP3 OH248978 0.344 2.093 21.498 0.2094 0.1713 -0.6178 31452TIP3 H148979 0.249 2.096 21.481 -0.2145 1.5455 1.6598 31452TIP3 H248980 0.375 2.181 21.476 1.1416 -0.4825 -2.0579 31453TIP3 OH248981 1.035 3.816 2.901 -0.0452 0.1657 0.5992 31453TIP3 H148982 1.090 3.744 2.931 1.4152 1.4721 1.1749 31453TIP3 H248983 0.993 3.782 2.822 1.1668 -1.0568 0.4396 31454TIP3 OH248984 0.300 0.931 1.855 -0.4262 -0.2195 -0.4384 31454TIP3 H148985 0.336 0.986 1.925 1.8741 -1.5356 -0.5003 31454TIP3 H248986 0.206 0.928 1.874 0.0609 -0.3685 2.5321 31455TIP3 OH248987 7.784 5.313 1.463 0.1352 -0.0840 0.0757 31455TIP3 H148988 7.801 5.365 1.385 0.6176 0.2691 0.4119 31455TIP3 H248989 7.700 5.269 1.445 0.2394 -0.0017 -0.6284 31456TIP3 OH248990 3.857 7.923 2.881 -0.2813 -0.0859 0.3958 31456TIP3 H148991 3.874 7.987 2.811 0.1472 1.1734 1.6069 31456TIP3 H248992 3.777 7.956 2.923 -0.5769 -0.8761 0.4647 31457TIP3 OH248993 1.907 11.482 19.970 0.1730 -0.1998 -0.1224 31457TIP3 H148994 1.900 11.391 19.941 -0.6206 -0.4895 0.9318 31457TIP3 H248995 1.899 11.478 20.065 4.2677 0.5499 0.4444 31458TIP3 OH248996 4.546 10.123 21.543 0.4711 0.3416 0.2871 31458TIP3 H148997 4.622 10.070 21.521 -0.4709 -0.6078 -0.8425 31458TIP3 H248998 4.472 10.079 21.500 -0.5969 1.6890 0.6391 31459TIP3 OH248999 5.936 9.694 20.911 0.4414 -0.9679 0.8965 31459TIP3 H149000 5.979 9.774 20.881 0.1961 -0.9839 0.4903 31459TIP3 H249001 5.876 9.724 20.980 1.8152 -1.0790 2.2029 31460TIP3 OH249002 8.167 3.910 1.342 0.3059 -0.3359 -0.0265 31460TIP3 H149003 8.190 3.951 1.425 0.9667 -0.2251 -0.2550 31460TIP3 H249004 8.242 3.854 1.321 0.5670 0.3338 -0.9893 31461TIP3 OH249005 0.163 0.603 1.811 0.4244 0.1048 -0.0270 31461TIP3 H149006 0.177 0.654 1.732 1.4547 -0.0932 0.0145 31461TIP3 H249007 0.212 0.522 1.796 1.2421 0.3669 1.0969 31462TIP3 OH249008 7.658 9.678 3.297 0.1690 0.0515 -0.2059 31462TIP3 H149009 7.689 9.665 3.207 -0.6552 3.4763 -1.1239 31462TIP3 H249010 7.730 9.722 3.341 -1.1846 3.0727 -0.7876 31463TIP3 OH249011 8.526 0.702 2.145 0.1354 -0.0462 -0.0608 31463TIP3 H149012 8.564 0.665 2.065 0.1333 -0.1161 -0.0298 31463TIP3 H249013 8.590 0.767 2.175 0.7193 -0.8830 0.5514 31464TIP3 OH249014 10.237 1.705 0.154 -0.6521 -0.0425 0.5267 31464TIP3 H149015 10.250 1.631 0.094 -0.4360 -0.8432 1.5407 31464TIP3 H249016 10.280 1.778 0.111 3.9223 -1.6558 1.8427 31465TIP3 OH249017 0.878 6.939 2.284 0.4321 -0.4496 0.0523 31465TIP3 H149018 0.805 6.933 2.345 -1.7413 -0.3967 -2.4073 31465TIP3 H249019 0.933 7.010 2.319 -0.9958 -0.0804 1.6469 31466TIP3 OH249020 7.168 7.223 20.526 -0.2824 0.2881 -0.4868 31466TIP3 H149021 7.134 7.134 20.513 0.9135 -0.0930 -1.2113 31466TIP3 H249022 7.214 7.242 20.444 -1.3873 1.9949 -0.7566 31467TIP3 OH249023 2.146 7.008 3.264 -0.3106 -0.3587 0.1103 31467TIP3 H149024 2.203 7.081 3.240 1.6187 -2.4087 -2.0837 31467TIP3 H249025 2.068 7.049 3.302 -0.3698 2.9538 -3.0850 31468TIP3 OH249026 7.868 5.621 18.810 0.5676 -0.0289 0.0651 31468TIP3 H149027 7.845 5.586 18.896 1.9092 -0.9347 0.0966 31468TIP3 H249028 7.935 5.561 18.777 -2.0070 -1.4778 -2.9587 31469TIP3 OH249029 9.701 0.013 21.426 0.0445 -0.2944 -0.2656 31469TIP3 H149030 9.701 0.014 21.522 0.1172 1.2633 -0.2608 31469TIP3 H249031 9.613 0.041 21.402 -0.3371 -1.7588 -0.6867 31470TIP3 OH249032 11.111 8.418 20.063 -1.0898 0.3018 0.7005 31470TIP3 H149033 11.042 8.360 20.031 0.3024 -0.3477 -1.3634 31470TIP3 H249034 11.177 8.359 20.100 -0.0617 0.5677 -0.6164 31471TIP3 OH249035 10.701 7.716 2.597 0.4228 0.3551 0.7325 31471TIP3 H149036 10.747 7.675 2.523 0.4730 1.0233 0.3830 31471TIP3 H249037 10.683 7.805 2.567 1.0235 0.8462 1.7618 31472TIP3 OH249038 10.769 2.320 21.368 0.1710 -0.2285 0.3834 31472TIP3 H149039 10.690 2.294 21.321 0.3505 -1.6418 0.8130 31472TIP3 H249040 10.759 2.282 21.455 1.3128 -0.4156 0.4496 31473TIP3 OH249041 3.577 6.895 20.958 -0.4424 -0.7534 0.3360 31473TIP3 H149042 3.493 6.849 20.947 -0.3351 -1.3700 1.8895 31473TIP3 H249043 3.561 6.956 21.030 -0.4726 1.4609 -1.4252 31474TIP3 OH249044 1.031 10.076 22.352 0.0561 0.2122 0.2451 31474TIP3 H149045 0.943 10.080 22.390 0.9275 -1.7865 2.6978 31474TIP3 H249046 1.033 9.992 22.306 0.8314 0.0166 0.6277 31475TIP3 OH249047 6.935 6.321 1.105 -0.2608 -0.3366 -0.4786 31475TIP3 H149048 6.950 6.356 1.193 -1.8252 0.5775 -0.5366 31475TIP3 H249049 6.840 6.325 1.094 -0.0498 0.3512 -2.5167 31476TIP3 OH249050 8.555 10.050 20.417 0.1685 0.7870 0.4736 31476TIP3 H149051 8.459 10.051 20.420 0.1815 0.5154 1.2539 31476TIP3 H249052 8.578 9.959 20.439 0.5693 0.3499 -1.5308 31477TIP3 OH249053 9.944 9.169 1.870 0.0040 0.1152 -0.1086 31477TIP3 H149054 9.992 9.247 1.845 0.3515 -0.0566 0.0098 31477TIP3 H249055 9.881 9.199 1.935 0.6475 0.1715 0.4992 31478TIP3 OH249056 5.118 4.484 22.460 -0.7171 0.0422 -0.1105 31478TIP3 H149057 5.149 4.396 22.436 0.0877 0.0606 0.7662 31478TIP3 H249058 5.100 4.526 22.376 1.4076 -0.0836 -0.7140 31479TIP3 OH249059 9.136 11.076 1.384 -0.2432 1.0358 0.2816 31479TIP3 H149060 9.154 10.982 1.375 -0.3087 1.0358 0.1441 31479TIP3 H249061 9.222 11.117 1.386 -0.2083 1.1171 -1.2661 31480TIP3 OH249062 3.910 5.156 0.280 0.2534 0.0074 -0.0253 31480TIP3 H149063 3.852 5.110 0.340 1.7094 -0.5234 1.0442 31480TIP3 H249064 3.903 5.107 0.198 1.3796 -1.8903 0.9320 31481TIP3 OH249065 1.098 3.970 1.999 -0.4168 -0.0864 -0.4373 31481TIP3 H149066 1.135 4.052 2.032 -0.0688 -0.5175 0.2687 31481TIP3 H249067 1.172 3.909 1.999 -1.0595 -0.8939 0.7423 31482TIP3 OH249068 11.450 3.417 1.195 0.4317 0.3364 -0.4211 31482TIP3 H149069 11.357 3.419 1.215 0.5927 -1.1799 0.6143 31482TIP3 H249070 11.455 3.425 1.100 -0.9188 -2.2019 -0.7887 31483TIP3 OH249071 5.243 1.346 2.232 0.4851 -0.1221 0.1036 31483TIP3 H149072 5.245 1.440 2.219 1.1225 0.2906 2.6593 31483TIP3 H249073 5.160 1.329 2.276 0.6662 -0.6464 0.2584 31484TIP3 OH249074 3.136 9.577 20.798 -0.1327 0.1814 -0.3154 31484TIP3 H149075 3.150 9.523 20.876 1.7404 -0.8648 -1.3185 31484TIP3 H249076 3.069 9.640 20.825 -0.9254 -1.3557 1.5198 31485TIP3 OH249077 11.228 2.142 2.279 0.3009 0.0822 0.1174 31485TIP3 H149078 11.298 2.080 2.300 1.5795 0.6129 -2.2001 31485TIP3 H249079 11.271 2.210 2.228 -1.3370 2.2030 1.4302 31486TIP3 OH249080 9.001 7.957 21.083 -0.4152 -0.1910 0.9013 31486TIP3 H149081 9.094 7.942 21.068 -0.6719 0.1550 -1.4977 31486TIP3 H249082 8.965 7.870 21.098 0.3638 -0.2585 2.5790 31487TIP3 OH249083 2.319 9.191 3.024 -0.1759 -0.0951 0.6940 31487TIP3 H149084 2.324 9.118 3.085 -1.4644 -1.2345 -0.4925 31487TIP3 H249085 2.227 9.196 2.999 0.4957 -0.6841 -2.2946 31488TIP3 OH249086 5.899 1.858 1.651 -0.4941 0.5845 0.0195 31488TIP3 H149087 5.967 1.837 1.587 -0.9729 0.3171 -0.4092 31488TIP3 H249088 5.821 1.873 1.599 -0.6727 1.3113 0.4758 31489TIP3 OH249089 5.817 11.095 22.234 -0.3413 -0.2446 0.3035 31489TIP3 H149090 5.752 11.042 22.281 -0.7522 -0.8111 -0.8556 31489TIP3 H249091 5.775 11.181 22.225 -0.8301 -0.5233 -0.1836 31490TIP3 OH249092 9.687 4.535 20.251 -0.2297 -0.4510 -0.3243 31490TIP3 H149093 9.621 4.470 20.273 1.9778 -2.2050 1.5539 31490TIP3 H249094 9.754 4.526 20.318 0.7678 3.0336 -0.6317 31491TIP3 OH249095 7.634 8.389 3.858 0.2977 0.5158 -0.3194 31491TIP3 H149096 7.672 8.308 3.825 2.9106 1.7123 -0.5488 31491TIP3 H249097 7.636 8.449 3.784 0.1263 1.3254 0.3039 31492TIP3 OH249098 9.127 1.620 19.077 -0.2364 -0.5407 0.3048 31492TIP3 H149099 9.097 1.647 18.990 -0.3839 1.1969 0.8410 31492TIP3 H249100 9.073 1.672 19.138 0.3044 -1.2396 1.4198 31493TIP3 OH249101 9.670 10.522 20.554 0.4039 0.0486 0.5868 31493TIP3 H149102 9.598 10.501 20.614 -1.4288 1.9979 -0.7528 31493TIP3 H249103 9.663 10.616 20.541 0.9812 -0.2109 -2.2825 31494TIP3 OH249104 7.762 0.054 2.769 0.1351 0.3055 0.3811 31494TIP3 H149105 7.830 -0.007 2.741 0.0773 0.3446 0.1484 31494TIP3 H249106 7.768 0.127 2.706 -1.2261 -0.4566 -0.7108 31495TIP3 OH249107 8.322 2.742 1.934 -0.6494 -0.2509 -0.2034 31495TIP3 H149108 8.392 2.795 1.896 -0.4047 0.4523 1.1937 31495TIP3 H249109 8.253 2.805 1.957 -1.5694 -0.8795 -1.1360 31496TIP3 OH249110 1.351 10.729 22.013 0.1617 0.4117 -0.2405 31496TIP3 H149111 1.326 10.772 21.932 -0.2087 0.7058 0.0305 31496TIP3 H249112 1.417 10.664 21.986 0.7983 1.2049 -0.6341 31497TIP3 OH249113 2.237 10.211 3.686 -0.0736 0.1980 -0.3048 31497TIP3 H149114 2.249 10.305 3.675 1.6470 0.0939 0.4490 31497TIP3 H249115 2.162 10.203 3.745 0.0214 1.1121 -0.0442 31498TIP3 OH249116 3.456 7.074 3.718 0.2918 -0.6978 -0.4941 31498TIP3 H149117 3.550 7.081 3.705 0.2741 -2.2904 -1.7413 31498TIP3 H249118 3.419 7.069 3.630 -1.0014 0.2065 -0.0358 31499TIP3 OH249119 2.997 7.704 21.730 -0.2538 0.0927 0.1942 31499TIP3 H149120 2.908 7.740 21.724 0.6708 2.4457 -0.7186 31499TIP3 H249121 2.996 7.650 21.809 -2.6210 -0.3938 -0.1009 31500TIP3 OH249122 3.847 3.644 20.038 -0.1672 -0.1517 -0.2457 31500TIP3 H149123 3.940 3.660 20.025 -0.3084 1.0894 0.1011 31500TIP3 H249124 3.830 3.561 19.994 1.6635 -1.8663 2.0465 31501TIP3 OH249125 11.153 1.308 0.846 -0.0890 -0.2669 -0.0560 31501TIP3 H149126 11.073 1.297 0.897 0.1349 -1.2486 0.1008 31501TIP3 H249127 11.213 1.242 0.881 0.2606 -0.5765 -1.2227 31502TIP3 OH249128 0.140 0.606 3.544 0.9180 0.1189 0.2599 31502TIP3 H149129 0.191 0.591 3.464 2.3952 -0.3797 1.2683 31502TIP3 H249130 0.199 0.652 3.602 -0.3448 1.0153 0.8786 31503TIP3 OH249131 6.227 9.768 19.792 0.3196 -0.3321 0.5236 31503TIP3 H149132 6.252 9.806 19.708 -1.1419 -0.1601 0.1425 31503TIP3 H249133 6.154 9.822 19.822 -1.6903 -2.6304 0.0619 31504TIP3 OH249134 11.222 10.230 0.660 0.4110 -0.0358 -0.3269 31504TIP3 H149135 11.268 10.313 0.652 -0.5889 0.5026 -0.5831 31504TIP3 H249136 11.288 10.170 0.696 1.2221 0.7823 -0.4009 31505TIP3 OH249137 4.088 10.821 20.997 -0.1785 0.2269 0.1547 31505TIP3 H149138 4.158 10.771 20.956 -0.6390 -1.5320 1.3866 31505TIP3 H249139 4.132 10.880 21.058 0.2639 -0.7201 0.7715 31506TIP3 OH249140 9.349 8.567 20.109 0.1109 0.6490 -0.4949 31506TIP3 H149141 9.255 8.579 20.123 -0.7566 -4.0622 -0.6453 31506TIP3 H249142 9.381 8.529 20.191 0.9959 -1.3136 -1.6715 31507TIP3 OH249143 1.561 1.315 21.066 -1.0372 -0.2540 -0.1174 31507TIP3 H149144 1.598 1.360 21.142 -1.6514 -0.5295 0.3603 31507TIP3 H249145 1.542 1.385 21.003 0.4222 -0.1245 -0.4449 31508TIP3 OH249146 0.300 8.319 21.632 0.6515 0.4446 0.3053 31508TIP3 H149147 0.224 8.265 21.654 1.7718 -1.6073 -0.6656 31508TIP3 H249148 0.308 8.380 21.705 -3.5459 2.6799 -0.7717 31509TIP3 OH249149 2.039 4.155 20.844 -0.3000 0.5565 0.2373 31509TIP3 H149150 1.965 4.101 20.818 -0.1497 0.4978 -0.0793 31509TIP3 H249151 2.018 4.184 20.932 -0.5815 0.3295 0.2491 31510TIP3 OH249152 3.234 6.579 0.395 -0.0926 -0.6776 -0.1693 31510TIP3 H149153 3.255 6.607 0.484 1.1548 1.6404 -1.0928 31510TIP3 H249154 3.150 6.533 0.403 -1.4233 1.8245 1.8604 31511TIP3 OH249155 0.900 5.405 1.216 0.1617 0.1336 -0.3018 31511TIP3 H149156 0.880 5.498 1.227 -0.9949 -0.1453 0.1017 31511TIP3 H249157 0.991 5.396 1.247 0.3316 1.1397 -0.4843 31512TIP3 OH249158 2.958 3.632 2.744 0.2449 -0.3034 -0.2851 31512TIP3 H149159 3.037 3.668 2.703 0.1624 -0.7667 -0.8624 31512TIP3 H249160 2.972 3.538 2.746 -0.4012 -0.4168 -0.6407 31513TIP3 OH249161 6.180 10.006 2.516 -0.2673 -0.0739 0.0534 31513TIP3 H149162 6.232 9.940 2.562 1.0795 1.1600 0.3774 31513TIP3 H249163 6.237 10.083 2.513 -1.3428 0.6992 -1.3755 31514TIP3 OH249164 5.946 9.973 0.599 0.6463 -1.0075 -0.7402 31514TIP3 H149165 5.938 10.032 0.673 -0.6067 -1.1284 -0.7488 31514TIP3 H249166 6.024 9.921 0.617 -0.3190 -1.8986 1.1565 31515TIP3 OH249167 6.583 8.832 21.859 0.4107 0.5525 0.2617 31515TIP3 H149168 6.626 8.874 21.784 -1.0899 -0.5396 -1.2892 31515TIP3 H249169 6.548 8.904 21.911 -0.2075 1.3135 -1.1581 31516TIP3 OH249170 9.605 2.132 20.210 -0.2704 -0.2023 0.2174 31516TIP3 H149171 9.587 2.213 20.163 -0.3245 -0.2738 0.1118 31516TIP3 H249172 9.607 2.156 20.302 0.7590 0.1218 0.1252 31517TIP3 OH249173 10.722 9.890 2.288 0.4586 -0.6467 -0.2034 31517TIP3 H149174 10.740 9.849 2.204 1.3213 0.1605 -0.4259 31517TIP3 H249175 10.790 9.957 2.298 0.1844 -0.5152 0.9892 31518TIP3 OH249176 2.781 2.994 21.384 0.4494 -0.5038 0.5301 31518TIP3 H149177 2.716 3.055 21.349 0.1129 0.3582 2.5353 31518TIP3 H249178 2.798 2.934 21.312 -1.2379 0.3247 -0.6302 31519TIP3 OH249179 9.845 0.432 1.915 -0.2478 0.0498 -0.4933 31519TIP3 H149180 9.857 0.365 1.848 -0.8437 -0.0260 -0.5269 31519TIP3 H249181 9.863 0.515 1.871 2.0315 -0.1565 -0.0853 31520TIP3 OH249182 5.224 6.703 0.516 0.2404 -0.0820 -0.5199 31520TIP3 H149183 5.270 6.779 0.481 -0.9755 1.4899 1.1215 31520TIP3 H249184 5.270 6.682 0.598 -1.1115 0.6950 0.4726 31521TIP3 OH249185 4.753 6.852 1.732 0.3879 -0.1329 0.0435 31521TIP3 H149186 4.746 6.904 1.653 -3.0791 -0.7834 -0.2189 31521TIP3 H249187 4.755 6.917 1.803 -1.4456 0.4582 -0.3930 31522TIP3 OH249188 11.244 7.411 2.872 0.7694 -0.2869 0.2393 31522TIP3 H149189 11.253 7.315 2.868 0.2640 -0.3630 0.8187 31522TIP3 H249190 11.264 7.440 2.783 1.2103 -0.9070 0.1244 31523TIP3 OH249191 2.997 3.359 2.776 -0.6148 -0.8284 0.6608 31523TIP3 H149192 3.089 3.344 2.799 -0.9490 -1.4580 1.6544 31523TIP3 H249193 2.962 3.271 2.761 -0.6587 -0.5038 -1.4395 31524TIP3 OH249194 1.085 11.067 2.544 -0.0362 0.1485 0.5347 31524TIP3 H149195 1.034 11.148 2.537 -0.3081 0.0401 1.1541 31524TIP3 H249196 1.079 11.044 2.637 2.5782 1.0550 1.0091 31525TIP3 OH249197 3.960 10.882 0.441 -0.0407 0.0115 0.6622 31525TIP3 H149198 3.921 10.796 0.456 -1.6727 0.3511 -1.2565 31525TIP3 H249199 3.889 10.935 0.405 1.1266 1.9542 1.0978 31526TIP3 OH249200 9.749 6.714 1.377 -0.0235 0.0504 0.1771 31526TIP3 H149201 9.769 6.649 1.444 -0.1336 -0.6259 -0.4388 31526TIP3 H249202 9.675 6.677 1.329 -1.0723 1.3028 0.7432 31527TIP3 OH249203 3.017 8.386 22.318 0.3635 0.1866 0.0040 31527TIP3 H149204 3.036 8.440 22.242 0.7700 1.8374 1.2265 31527TIP3 H249205 3.072 8.308 22.307 -0.4846 -0.1901 -1.9537 31528TIP3 OH249206 0.773 0.545 20.743 0.3835 0.1860 -0.3103 31528TIP3 H149207 0.833 0.524 20.815 0.1791 1.0273 0.1162 31528TIP3 H249208 0.787 0.639 20.727 -0.0956 0.1640 -0.8881 31529TIP3 OH249209 8.359 8.264 20.944 -0.2886 0.2969 -0.1027 31529TIP3 H149210 8.422 8.268 21.017 -0.3275 0.2702 -0.0673 31529TIP3 H249211 8.405 8.307 20.871 0.8787 -2.1538 -0.9140 31530TIP3 OH249212 1.510 6.520 21.699 0.3167 -0.1181 -0.1445 31530TIP3 H149213 1.445 6.456 21.729 -0.8006 0.2307 -1.6795 31530TIP3 H249214 1.460 6.600 21.685 1.3183 0.5107 -0.1992 31531TIP3 OH249215 7.831 6.175 1.778 0.2134 0.0354 0.5196 31531TIP3 H149216 7.735 6.172 1.778 0.1988 -1.3916 -1.1626 31531TIP3 H249217 7.851 6.264 1.750 -0.7149 -0.2941 -1.4124 31532TIP3 OH249218 5.109 6.293 21.199 -0.6687 -0.0777 -0.4735 31532TIP3 H149219 5.094 6.280 21.292 -0.1228 -2.1279 -0.6330 31532TIP3 H249220 5.083 6.384 21.183 -2.2203 -0.1439 1.3535 31533TIP3 OH249221 1.424 6.519 0.490 -0.3467 -0.2932 0.2930 31533TIP3 H149222 1.433 6.550 0.400 1.8275 0.3676 0.6760 31533TIP3 H249223 1.375 6.588 0.534 0.1671 0.2584 0.0146 31534TIP3 OH249224 4.564 9.008 21.813 0.2060 0.4826 -0.2540 31534TIP3 H149225 4.589 8.925 21.772 0.3473 -1.3761 3.2083 31534TIP3 H249226 4.469 9.014 21.798 -0.1303 -1.2501 0.8159 31535TIP3 OH249227 9.290 9.338 1.981 0.1964 -0.2810 0.3922 31535TIP3 H149228 9.257 9.389 1.908 -2.0754 -2.4654 -0.2669 31535TIP3 H249229 9.247 9.375 2.058 -0.2500 -0.2157 0.1164 31536TIP3 OH249230 0.572 6.920 1.504 0.0166 -0.3313 -0.2293 31536TIP3 H149231 0.666 6.932 1.494 0.0781 -0.4257 0.2067 31536TIP3 H249232 0.552 6.957 1.590 -0.6365 1.2506 -1.0375 31537TIP3 OH249233 1.163 5.402 1.354 -0.3108 0.3649 0.2761 31537TIP3 H149234 1.162 5.454 1.435 -1.9066 -0.1123 0.5888 31537TIP3 H249235 1.253 5.412 1.321 -0.2077 2.2509 1.0017 31538TIP3 OH249236 4.342 6.197 21.964 -0.4635 -0.0518 -0.5080 31538TIP3 H149237 4.263 6.161 22.005 -1.2609 0.2347 -1.7450 31538TIP3 H249238 4.310 6.245 21.887 0.9850 -0.9531 -1.7493 31539TIP3 OH249239 4.794 6.590 0.493 0.0002 0.5845 0.0020 31539TIP3 H149240 4.709 6.632 0.505 -0.7058 -0.5139 -0.9635 31539TIP3 H249241 4.785 6.505 0.535 0.9229 0.7701 0.6227 31540TIP3 OH249242 6.622 10.962 0.769 -0.0183 0.2731 -0.3916 31540TIP3 H149243 6.682 10.889 0.786 -0.3825 -0.0220 -0.3708 31540TIP3 H249244 6.570 10.934 0.694 -0.4838 0.3081 -0.0887 31541TIP3 OH249245 5.001 5.535 20.752 -0.1420 -0.3866 0.0916 31541TIP3 H149246 4.918 5.570 20.783 1.1288 0.5768 2.7002 31541TIP3 H249247 5.022 5.465 20.814 0.8358 -0.8330 -0.7294 31542TIP3 OH249248 9.043 3.792 3.017 -0.1390 -0.3713 -0.0671 31542TIP3 H149249 9.112 3.761 2.958 0.3287 -0.2974 0.4390 31542TIP3 H249250 8.992 3.713 3.038 0.1383 -0.5282 0.0179 31543TIP3 OH249251 3.045 9.542 2.466 0.1482 0.5057 0.0912 31543TIP3 H149252 2.974 9.601 2.442 0.1052 1.5697 2.5139 31543TIP3 H249253 3.002 9.471 2.513 0.4341 -0.2856 -0.8259 31544TIP3 OH249254 11.062 10.551 20.985 -0.3366 0.4872 -0.0032 31544TIP3 H149255 11.016 10.485 21.038 -0.8449 2.2839 1.9232 31544TIP3 H249256 11.037 10.635 21.025 1.8117 1.7451 -1.1580 31545TIP3 OH249257 1.210 7.439 1.706 0.1242 0.2589 0.1902 31545TIP3 H149258 1.118 7.424 1.727 0.0978 -0.4990 -0.4240 31545TIP3 H249259 1.255 7.361 1.738 0.6057 0.7801 0.7967 31546TIP3 OH249260 0.932 0.068 19.628 -0.0230 -0.2253 -0.7024 31546TIP3 H149261 0.842 0.057 19.656 0.2553 0.2074 0.4087 31546TIP3 H249262 0.966 -0.021 19.622 -0.4354 -0.3754 -0.8447 31547TIP3 OH249263 1.822 10.776 1.800 -0.3804 0.1232 -0.0334 31547TIP3 H149264 1.748 10.747 1.854 0.2196 0.2403 0.8727 31547TIP3 H249265 1.784 10.791 1.714 -1.3340 -0.2301 0.3121 31548TIP3 OH249266 2.532 2.216 21.281 -0.1583 -0.3459 0.1878 31548TIP3 H149267 2.462 2.252 21.227 0.2517 -2.5237 -1.9804 31548TIP3 H249268 2.602 2.282 21.276 -0.6363 0.1013 -0.8631 31549TIP3 OH249269 7.200 7.779 19.871 -0.5959 0.0172 0.1486 31549TIP3 H149270 7.186 7.812 19.783 1.8827 2.2826 0.4890 31549TIP3 H249271 7.234 7.691 19.859 -1.4467 -0.1632 -1.0791 31550TIP3 OH249272 10.719 11.544 1.504 1.1207 -0.4815 0.1342 31550TIP3 H149273 10.744 11.603 1.433 -0.7447 1.2189 0.7896 31550TIP3 H249274 10.738 11.457 1.470 3.5536 0.3948 -1.0639 31551TIP3 OH249275 8.553 11.425 21.116 -0.5997 -0.0367 0.3557 31551TIP3 H149276 8.464 11.459 21.110 0.0192 1.9597 1.3871 31551TIP3 H249277 8.580 11.413 21.025 -1.6646 0.0637 0.0158 31552TIP3 OH249278 8.330 2.400 22.202 -0.6611 0.4191 0.8850 31552TIP3 H149279 8.315 2.310 22.232 -1.7722 0.4874 0.5739 31552TIP3 H249280 8.301 2.454 22.275 -0.2575 0.5324 0.9624 31553TIP3 OH249281 4.814 5.654 1.812 0.5782 0.2636 0.2827 31553TIP3 H149282 4.834 5.745 1.832 1.8624 0.3072 -1.0792 31553TIP3 H249283 4.864 5.604 1.877 2.4694 0.4812 -0.9218 31554TIP3 OH249284 0.077 2.990 21.579 -0.4025 0.0070 -0.5102 31554TIP3 H149285 0.103 3.036 21.500 -0.4922 0.7721 -0.1057 31554TIP3 H249286 0.002 2.937 21.552 -0.3875 0.2089 -0.9561 31555TIP3 OH249287 10.545 10.902 2.354 -0.2329 -0.3801 0.8899 31555TIP3 H149288 10.637 10.883 2.339 -0.5876 -0.5713 -1.3618 31555TIP3 H249289 10.545 10.980 2.410 1.4000 1.9597 -2.0767 31556TIP3 OH249290 9.467 5.702 0.322 0.3098 -0.1892 -0.1829 31556TIP3 H149291 9.485 5.614 0.287 -0.8666 0.1000 -1.6351 31556TIP3 H249292 9.553 5.744 0.326 1.2403 -2.1034 2.7204 31557TIP3 OH249293 8.950 7.870 1.689 -0.2472 0.3657 0.1589 31557TIP3 H149294 8.867 7.917 1.696 0.5151 2.3377 -2.4395 31557TIP3 H249295 9.007 7.913 1.752 -0.4021 0.9557 -0.0948 31558TIP3 OH249296 7.175 6.695 21.698 -0.0534 -0.1624 -0.5630 31558TIP3 H149297 7.216 6.777 21.728 0.0404 -0.7902 1.1539 31558TIP3 H249298 7.241 6.654 21.642 0.3371 0.4158 -0.5356 31559TIP3 OH249299 2.362 1.972 18.420 -0.2273 0.2395 0.0834 31559TIP3 H149300 2.424 2.011 18.358 1.2543 0.7463 1.8011 31559TIP3 H249301 2.291 2.036 18.425 0.2177 0.7691 -0.1900 31560TIP3 OH249302 3.207 8.833 3.044 0.0902 -0.2296 0.0106 31560TIP3 H149303 3.208 8.927 3.065 -0.6424 -0.3082 0.4163 31560TIP3 H249304 3.139 8.797 3.100 1.1417 -1.2150 0.7143 31561TIP3 OH249305 5.176 5.507 20.522 0.3477 -0.2645 0.2660 31561TIP3 H149306 5.096 5.506 20.574 -0.7871 -1.7572 -1.3680 31561TIP3 H249307 5.151 5.553 20.441 1.0042 -1.0387 -0.3973 31562TIP3 OH249308 11.478 4.786 1.924 -0.0547 0.0119 0.2475 31562TIP3 H149309 11.487 4.869 1.878 -1.6672 1.0407 1.6324 31562TIP3 H249310 11.559 4.776 1.974 1.2344 -0.5729 -1.8370 31563TIP3 OH249311 7.151 1.427 21.968 -0.1275 -0.5920 -0.1614 31563TIP3 H149312 7.161 1.445 22.062 0.0052 -0.2297 -0.2443 31563TIP3 H249313 7.222 1.476 21.927 -2.4624 2.5853 -0.8315 31564TIP3 OH249314 6.793 3.312 1.590 0.3288 0.1289 -0.3737 31564TIP3 H149315 6.867 3.365 1.561 1.5227 -1.6724 -0.8188 31564TIP3 H249316 6.727 3.322 1.522 0.6852 0.7361 -0.6350 31565TIP3 OH249317 10.057 2.048 18.597 0.1008 -0.3040 0.2033 31565TIP3 H149318 9.988 1.986 18.573 -1.8112 1.1842 1.5332 31565TIP3 H249319 10.130 1.993 18.626 -0.9434 -1.9185 -0.1257 31566TIP3 OH249320 6.699 1.547 20.961 0.8624 0.0394 -0.3482 31566TIP3 H149321 6.795 1.553 20.964 0.8267 0.2612 2.4561 31566TIP3 H249322 6.682 1.475 20.900 2.7910 -0.0012 -0.9147 31567TIP3 OH249323 7.820 0.407 0.848 -0.4722 -0.2330 -0.3311 31567TIP3 H149324 7.880 0.334 0.831 -0.6923 -0.0809 -1.9639 31567TIP3 H249325 7.850 0.477 0.789 -0.4357 0.9231 0.9909 31568TIP3 OH249326 5.178 1.006 21.319 0.3495 0.2689 0.0981 31568TIP3 H149327 5.251 1.067 21.327 1.3602 -1.0349 1.2082 31568TIP3 H249328 5.115 1.036 21.385 0.3285 0.7617 -0.1386 31569TIP3 OH249329 0.240 0.784 0.562 0.9689 0.1799 0.5999 31569TIP3 H149330 0.201 0.710 0.608 2.3621 -0.6046 0.5857 31569TIP3 H249331 0.210 0.776 0.472 1.2255 -0.4536 0.5705 31570TIP3 OH249332 6.076 7.427 3.540 0.3708 0.7876 0.4271 31570TIP3 H149333 6.166 7.399 3.523 -0.3149 -1.0507 -0.4770 31570TIP3 H249334 6.075 7.450 3.633 1.5759 -0.0103 0.6651 31571TIP3 OH249335 1.988 5.617 0.716 0.2303 0.1440 -0.4414 31571TIP3 H149336 2.038 5.689 0.680 2.3564 -1.0611 -0.0836 31571TIP3 H249337 2.053 5.564 0.763 -1.0702 -2.3836 -1.3138 31572TIP3 OH249338 11.364 2.315 2.131 -0.1228 -0.3562 0.2046 31572TIP3 H149339 11.425 2.314 2.057 -1.2624 -0.6238 -0.7594 31572TIP3 H249340 11.413 2.357 2.202 1.4782 -1.3243 -0.2698 31573TIP3 OH249341 2.039 0.819 1.259 0.5033 0.7087 -0.3877 31573TIP3 H149342 2.114 0.829 1.317 -0.4419 3.2971 0.5533 31573TIP3 H249343 2.060 0.874 1.183 0.0921 0.4573 -0.6874 31574TIP3 OH249344 4.440 10.926 2.812 0.3988 -0.3048 0.0318 31574TIP3 H149345 4.412 10.912 2.903 -1.1791 -0.1258 -0.3995 31574TIP3 H249346 4.428 11.020 2.798 1.1001 -0.2499 -0.2198 31575TIP3 OH249347 1.908 5.885 0.877 -0.0679 0.0121 -0.4325 31575TIP3 H149348 1.911 5.826 0.952 -0.7600 0.0126 -0.3994 31575TIP3 H249349 1.815 5.892 0.856 0.0295 0.8829 -0.6028 31576TIP3 OH249350 11.491 9.764 19.715 -0.2805 -0.1557 0.0493 31576TIP3 H149351 11.398 9.788 19.714 -0.1175 0.4813 -0.2510 31576TIP3 H249352 11.513 9.758 19.807 -0.8952 -1.4293 0.1426 31577TIP3 OH249353 8.965 9.350 3.188 0.1107 -0.3211 0.1424 31577TIP3 H149354 8.938 9.284 3.252 -0.3671 -0.9721 -0.7131 31577TIP3 H249355 8.938 9.433 3.227 -0.1451 -0.6996 0.7936 31578TIP3 OH249356 6.559 8.964 4.326 -0.0967 -0.0267 0.3216 31578TIP3 H149357 6.496 9.015 4.275 1.2006 0.0883 -1.2522 31578TIP3 H249358 6.505 8.906 4.380 -1.5779 1.8412 0.9725 31579TIP3 OH249359 5.391 5.439 2.644 0.2356 0.2894 0.4823 31579TIP3 H149360 5.314 5.409 2.692 -2.1211 0.0174 -3.1106 31579TIP3 H249361 5.444 5.359 2.633 0.0972 0.0721 1.2931 31580TIP3 OH249362 0.924 7.709 21.231 0.0445 -0.4572 0.2327 31580TIP3 H149363 0.930 7.614 21.217 -0.4967 -0.2874 -1.4330 31580TIP3 H249364 0.832 7.724 21.253 0.4509 -0.4601 2.1055 31581TIP3 OH249365 10.890 1.877 4.206 -0.2920 -0.5458 -0.1577 31581TIP3 H149366 10.884 1.891 4.300 1.0951 -1.1941 0.0468 31581TIP3 H249367 10.899 1.782 4.196 0.3953 -0.4148 -0.8874 31582TIP3 OH249368 5.268 0.328 1.891 0.4261 0.3651 -0.0488 31582TIP3 H149369 5.254 0.417 1.923 0.6348 1.0491 -1.7614 31582TIP3 H249370 5.201 0.276 1.937 -1.6205 1.9128 -1.0828 31583TIP3 OH249371 0.246 5.285 20.956 -0.6766 -0.0427 0.1008 31583TIP3 H149372 0.154 5.263 20.967 -0.4877 -1.1028 -0.3027 31583TIP3 H249373 0.292 5.201 20.961 0.1461 0.3153 -0.8968 31584TIP3 OH249374 2.064 10.321 19.320 0.4640 -0.5406 0.0536 31584TIP3 H149375 2.115 10.250 19.282 0.4822 -0.6546 0.2895 31584TIP3 H249376 2.130 10.380 19.357 0.4276 -0.6719 0.3310 31585TIP3 OH249377 11.402 8.944 20.688 0.5588 0.1792 0.2133 31585TIP3 H149378 11.430 9.033 20.667 -0.7439 0.0424 -2.5621 31585TIP3 H249379 11.460 8.888 20.636 0.3110 -0.5067 0.6607 31586TIP3 OH249380 1.099 9.261 2.787 0.4349 0.1849 0.0079 31586TIP3 H149381 1.123 9.349 2.817 0.5438 1.3615 -3.1814 31586TIP3 H249382 1.182 9.221 2.763 0.3099 -0.5746 0.7896 31587TIP3 OH249383 11.057 3.690 2.705 -0.2720 -0.4297 -0.5060 31587TIP3 H149384 11.035 3.762 2.647 1.2645 0.4844 -0.0078 31587TIP3 H249385 11.010 3.710 2.787 -0.4218 -0.3858 -0.6029 31588TIP3 OH249386 5.236 9.692 2.430 0.1159 -0.0967 0.3120 31588TIP3 H149387 5.210 9.601 2.445 0.5324 -0.9924 -3.3466 31588TIP3 H249388 5.330 9.694 2.449 0.6667 -1.1951 -1.9543 31589TIP3 OH249389 5.210 10.374 1.753 -1.0743 -0.5889 0.1074 31589TIP3 H149390 5.300 10.406 1.759 -1.2877 -0.1763 1.4732 31589TIP3 H249391 5.160 10.451 1.726 -0.9157 -1.0628 -1.6867 31590TIP3 OH249392 6.744 1.628 2.129 0.2285 -0.2177 0.2197 31590TIP3 H149393 6.783 1.639 2.216 -0.2539 0.8067 0.3103 31590TIP3 H249394 6.793 1.688 2.073 1.8686 -2.2473 -0.6849 31591TIP3 OH249395 8.261 1.699 20.620 -0.0591 0.1748 0.1672 31591TIP3 H149396 8.191 1.745 20.665 -0.2007 0.2481 -0.1213 31591TIP3 H249397 8.247 1.720 20.527 1.0993 1.2213 0.2070 31592TIP3 OH249398 8.910 10.145 1.556 0.0579 -0.2275 0.5322 31592TIP3 H149399 8.842 10.082 1.533 1.1750 -1.3162 0.0939 31592TIP3 H249400 8.944 10.115 1.640 2.2999 -1.7851 -0.8133 31593TIP3 OH249401 2.388 10.551 1.008 -0.2282 -0.1336 -0.8530 31593TIP3 H149402 2.369 10.458 1.022 -1.9344 0.4350 1.1650 31593TIP3 H249403 2.483 10.557 1.016 -0.2008 -1.5180 0.6016 31594TIP3 OH249404 11.399 0.345 2.110 0.6777 -0.0151 -0.2552 31594TIP3 H149405 11.317 0.380 2.144 1.4581 0.6917 0.9573 31594TIP3 H249406 11.389 0.350 2.015 -0.3777 0.7824 -0.1265 31595TIP3 OH249407 10.166 2.906 20.387 -0.5730 -0.0893 0.1127 31595TIP3 H149408 10.081 2.876 20.421 0.0273 0.5033 2.3227 31595TIP3 H249409 10.215 2.932 20.465 1.3626 0.3600 -1.1757 31596TIP3 OH249410 1.339 1.495 20.503 0.2086 0.0314 0.2739 31596TIP3 H149411 1.389 1.465 20.427 -3.4179 -2.6401 -1.3805 31596TIP3 H249412 1.363 1.433 20.572 0.2906 -0.2924 -0.0379 31597TIP3 OH249413 8.271 5.211 21.982 -0.2744 0.4466 0.3758 31597TIP3 H149414 8.195 5.268 21.993 -1.1020 -0.4350 -0.6033 31597TIP3 H249415 8.243 5.126 22.016 -0.0999 -0.1615 -0.9530 31598TIP3 OH249416 3.264 5.925 3.338 0.5013 0.2272 -0.4654 31598TIP3 H149417 3.310 5.969 3.267 1.1748 -0.4868 -0.4790 31598TIP3 H249418 3.318 5.849 3.358 -0.0310 0.0598 0.3628 31599TIP3 OH249419 5.594 0.446 21.661 -0.1261 0.6560 -0.3122 31599TIP3 H149420 5.621 0.528 21.619 0.2907 0.9922 0.5869 31599TIP3 H249421 5.674 0.411 21.700 -0.4773 0.3126 0.1137 31600TIP3 OH249422 10.606 10.859 21.697 0.1180 -0.0858 -0.1411 31600TIP3 H149423 10.568 10.941 21.730 -0.2235 -0.2997 0.0085 31600TIP3 H249424 10.591 10.861 21.603 -0.0385 -0.0513 -0.1143 31601TIP3 OH249425 9.010 0.521 0.329 0.0322 -0.5943 0.0116 31601TIP3 H149426 8.927 0.475 0.344 -0.5954 0.5704 0.2235 31601TIP3 H249427 9.020 0.578 0.405 1.6311 -1.5402 0.5711 31602TIP3 OH249428 1.656 3.995 1.195 -0.8574 0.1171 0.3023 31602TIP3 H149429 1.730 4.035 1.150 -1.8443 2.0011 0.2500 31602TIP3 H249430 1.688 3.910 1.224 1.0641 0.5652 -0.4003 31603TIP3 OH249431 4.284 5.405 19.828 1.1839 -0.4505 0.1266 31603TIP3 H149432 4.347 5.474 19.809 0.9165 -0.3199 -0.2830 31603TIP3 H249433 4.199 5.441 19.804 1.0053 -0.8013 0.2158 31604TIP3 OH249434 2.211 11.067 2.234 0.5014 -0.3241 0.5787 31604TIP3 H149435 2.281 11.093 2.173 -0.7020 -0.3425 -0.8915 31604TIP3 H249436 2.183 10.981 2.202 -2.7159 1.2644 -1.3476 31605TIP3 OH249437 10.817 4.510 18.682 0.1871 0.4230 -0.1234 31605TIP3 H149438 10.807 4.593 18.635 -0.8946 -0.8717 -2.3462 31605TIP3 H249439 10.818 4.535 18.775 0.4010 2.9324 -0.7208 31606TIP3 OH249440 5.016 3.438 20.530 -0.1999 -0.9230 -0.2131 31606TIP3 H149441 5.003 3.348 20.500 0.7561 -0.4692 -2.1186 31606TIP3 H249442 5.012 3.432 20.625 0.3856 -3.0751 -0.2691 31607TIP3 OH249443 1.109 8.870 20.799 -0.4536 -0.4226 0.5083 31607TIP3 H149444 1.092 8.908 20.713 -0.1530 2.3923 1.6030 31607TIP3 H249445 1.022 8.855 20.835 -0.7436 2.7860 1.4403 31608TIP3 OH249446 10.514 9.668 2.697 -0.1503 -0.2271 0.0949 31608TIP3 H149447 10.482 9.654 2.608 1.3981 0.4327 -0.6115 31608TIP3 H249448 10.531 9.580 2.730 1.5776 -0.4627 -1.2150 31609TIP3 OH249449 11.236 9.241 1.534 -0.1893 -0.0525 0.3752 31609TIP3 H149450 11.304 9.217 1.471 0.4941 -0.2701 1.1665 31609TIP3 H249451 11.197 9.157 1.560 -0.3202 0.0169 0.4003 31610TIP3 OH249452 9.655 2.618 2.290 0.4816 0.1048 -0.0981 31610TIP3 H149453 9.692 2.541 2.246 -0.8024 -0.2609 -0.5805 31610TIP3 H249454 9.696 2.692 2.246 -0.8796 -0.2491 -2.1022 31611TIP3 OH249455 7.727 5.712 3.358 -0.1767 -0.0653 -0.5855 31611TIP3 H149456 7.679 5.784 3.318 0.4789 0.7987 0.1360 31611TIP3 H249457 7.672 5.685 3.431 -0.0376 0.2733 -0.3504 31612TIP3 OH249458 11.132 7.381 1.084 -0.6960 -0.5046 0.4690 31612TIP3 H149459 11.196 7.392 1.013 1.0129 2.1389 2.2293 31612TIP3 H249460 11.096 7.293 1.071 1.5710 -1.1997 -1.9842 31613TIP3 OH249461 9.956 10.024 2.199 -0.1884 0.1634 -0.1353 31613TIP3 H149462 9.991 10.038 2.287 0.3602 1.5792 -0.5485 31613TIP3 H249463 9.894 9.952 2.209 -0.3859 0.5162 1.4695 31614TIP3 OH249464 9.607 8.326 22.260 0.5763 -0.0067 -1.0500 31614TIP3 H149465 9.685 8.270 22.261 0.2095 -0.5640 -2.2148 31614TIP3 H249466 9.629 8.395 22.198 0.8249 0.8831 -0.0082 31615TIP3 OH249467 9.312 2.972 2.217 -0.1777 -0.2284 0.8091 31615TIP3 H149468 9.404 2.968 2.193 -0.5637 -0.9524 -0.7225 31615TIP3 H249469 9.307 3.039 2.285 1.5653 -0.6766 1.4232 31616TIP3 OH249470 11.182 0.365 3.091 -0.3496 0.7536 -0.2287 31616TIP3 H149471 11.190 0.335 3.182 -0.6465 1.7731 0.1530 31616TIP3 H249472 11.240 0.308 3.042 1.3200 1.4083 0.8994 31617TIP3 OH249473 2.583 11.050 0.299 0.0301 -0.0111 -0.3364 31617TIP3 H149474 2.674 11.027 0.319 -0.4185 -0.4727 1.3125 31617TIP3 H249475 2.579 11.145 0.317 -0.2043 -0.2986 1.3374 31618TIP3 OH249476 4.174 2.157 0.614 0.4728 -0.2108 -0.2571 31618TIP3 H149477 4.208 2.243 0.638 2.5395 -0.5245 -1.8264 31618TIP3 H249478 4.241 2.095 0.642 -0.3306 -1.2053 -0.4595 31619TIP3 OH249479 2.690 4.819 3.091 -0.0339 0.3485 -0.2148 31619TIP3 H149480 2.742 4.860 3.022 -0.5918 1.0085 -0.2529 31619TIP3 H249481 2.695 4.880 3.164 -1.2201 0.7069 -0.4167 31620TIP3 OH249482 2.282 3.211 0.106 0.1582 -0.2572 0.5833 31620TIP3 H149483 2.191 3.198 0.078 1.3526 -3.1767 -2.5761 31620TIP3 H249484 2.318 3.271 0.041 0.9011 -0.4725 0.7950 31621TIP3 OH249485 0.743 8.667 21.443 -0.3020 0.4355 -0.5461 31621TIP3 H149486 0.749 8.625 21.528 -2.0317 1.3928 0.0961 31621TIP3 H249487 0.754 8.596 21.380 -0.5295 -0.5362 0.4823 31622TIP3 OH249488 8.385 10.743 21.428 -0.2927 0.3021 -0.8642 31622TIP3 H149489 8.459 10.725 21.486 0.5921 0.4571 -1.9232 31622TIP3 H249490 8.323 10.792 21.483 1.0208 1.4439 -0.3394 31623TIP3 OH249491 4.064 0.722 3.416 -0.6009 0.2477 0.4298 31623TIP3 H149492 4.094 0.774 3.490 -0.4366 -0.9251 1.2186 31623TIP3 H249493 4.143 0.709 3.362 -0.1233 -0.9949 1.3722 31624TIP3 OH249494 5.365 3.746 2.995 -0.8299 -0.2457 0.2504 31624TIP3 H149495 5.327 3.711 2.914 -0.1967 -2.5092 0.8641 31624TIP3 H249496 5.331 3.690 3.064 -2.4266 2.4342 1.8329 31625TIP3 OH249497 3.005 7.651 19.043 0.5529 0.0944 0.6064 31625TIP3 H149498 2.926 7.612 19.079 -0.5205 -0.6003 -2.2105 31625TIP3 H249499 2.974 7.715 18.979 2.2254 -0.3693 -0.7494 31626TIP3 OH249500 2.348 4.064 1.992 0.1237 0.1161 0.4214 31626TIP3 H149501 2.426 4.013 1.970 -0.0425 -0.4235 1.0786 31626TIP3 H249502 2.281 4.032 1.931 -0.2320 -1.1184 1.4172 31627TIP3 OH249503 9.558 4.294 1.985 -0.1132 0.0645 0.1676 31627TIP3 H149504 9.630 4.332 1.935 -0.2221 -1.3003 -1.1141 31627TIP3 H249505 9.560 4.339 2.069 1.7608 0.5826 -0.1071 31628TIP3 OH249506 4.344 11.235 21.987 -0.4383 0.4079 -0.4427 31628TIP3 H149507 4.331 11.147 22.023 0.0234 2.1317 4.8155 31628TIP3 H249508 4.428 11.231 21.942 0.8955 -1.3716 1.9796 31629TIP3 OH249509 9.330 1.132 1.250 -0.2566 -0.1963 0.2560 31629TIP3 H149510 9.312 1.164 1.338 0.0792 0.6373 0.0300 31629TIP3 H249511 9.424 1.140 1.239 -0.4441 1.0752 -0.6775 31630TIP3 OH249512 10.740 10.155 20.094 0.1560 0.1497 0.1558 31630TIP3 H149513 10.663 10.205 20.120 -0.6348 -0.8955 -0.0799 31630TIP3 H249514 10.791 10.215 20.040 -0.5044 0.8531 0.2976 31631TIP3 OH249515 11.166 8.671 20.473 -0.8762 0.7109 0.2762 31631TIP3 H149516 11.155 8.698 20.382 3.2557 3.3807 0.3061 31631TIP3 H249517 11.158 8.751 20.524 -2.1152 -0.5670 2.2386 31632TIP3 OH249518 10.580 8.707 3.824 0.1495 -0.4678 -0.1683 31632TIP3 H149519 10.658 8.677 3.777 -0.2147 -0.5464 -0.7353 31632TIP3 H249520 10.562 8.637 3.886 0.1869 -0.7245 -0.4428 31633TIP3 OH249521 0.217 4.332 1.011 -0.3721 0.3425 0.1043 31633TIP3 H149522 0.178 4.279 0.942 -1.0544 0.4176 0.4261 31633TIP3 H249523 0.312 4.322 0.999 -0.4947 -0.3074 -0.3218 31634TIP3 OH249524 2.505 10.074 20.643 0.1518 -0.4924 0.1925 31634TIP3 H149525 2.466 10.138 20.702 -0.3181 0.0134 -0.6387 31634TIP3 H249526 2.593 10.060 20.678 0.5690 1.2292 -0.0407 31635TIP3 OH249527 6.582 0.653 19.681 -0.3826 0.6984 -1.1181 31635TIP3 H149528 6.568 0.695 19.597 -0.0470 -0.7149 -1.9037 31635TIP3 H249529 6.677 0.648 19.691 -0.4191 0.6374 -0.7645 31636TIP3 OH249530 4.820 10.557 20.039 0.0351 0.5002 -0.4821 31636TIP3 H149531 4.776 10.506 19.971 -2.0249 -0.8438 1.6924 31636TIP3 H249532 4.798 10.648 20.020 -0.9250 0.1016 -1.3399 31637TIP3 OH249533 6.440 8.272 0.155 0.0104 -0.1129 -0.4076 31637TIP3 H149534 6.380 8.251 0.083 0.7601 -0.3194 -0.9900 31637TIP3 H249535 6.473 8.359 0.133 1.8188 -0.9979 -1.4588 31638TIP3 OH249536 5.723 11.126 19.865 -0.8375 -0.5372 0.6133 31638TIP3 H149537 5.723 11.221 19.857 -0.2254 -0.2087 3.4181 31638TIP3 H249538 5.631 11.102 19.858 -0.9545 0.1605 -0.6329 31639TIP3 OH249539 3.007 1.975 21.662 0.3454 0.1994 0.0384 31639TIP3 H149540 2.965 2.046 21.613 -1.7714 -1.9448 -1.5267 31639TIP3 H249541 3.042 1.917 21.594 -0.5302 -1.6774 1.1131 31640TIP3 OH249542 0.800 5.544 20.490 0.4293 0.1702 0.3759 31640TIP3 H149543 0.823 5.574 20.578 -1.5781 0.2754 0.8999 31640TIP3 H249544 0.820 5.450 20.491 0.6035 0.2105 0.8816 31641TIP3 OH249545 3.471 11.544 3.592 0.4205 0.1804 0.6574 31641TIP3 H149546 3.519 11.587 3.662 2.5005 -1.3959 0.3026 31641TIP3 H249547 3.528 11.551 3.516 -0.5327 -0.5642 -0.1624 31642TIP3 OH249548 3.764 4.469 3.601 -0.2483 -0.0552 0.2718 31642TIP3 H149549 3.691 4.514 3.642 0.0332 -0.0574 0.7765 31642TIP3 H249550 3.734 4.453 3.511 -1.2629 -0.9377 0.7414 31643TIP3 OH249551 0.249 9.885 2.989 0.4679 0.4962 0.2480 31643TIP3 H149552 0.218 9.796 3.002 1.1506 0.0697 -0.8616 31643TIP3 H249553 0.340 9.884 3.016 1.0050 0.3682 -1.4607 31644TIP3 OH249554 4.314 2.482 22.417 -0.2288 0.3582 -1.0020 31644TIP3 H149555 4.299 2.484 22.322 -0.3514 -0.7936 -1.0199 31644TIP3 H249556 4.268 2.404 22.447 1.2319 -0.2323 -0.2395 31645TIP3 OH249557 1.409 2.222 2.801 -0.3071 0.2215 0.0818 31645TIP3 H149558 1.360 2.149 2.761 1.7522 -0.7081 -0.9192 31645TIP3 H249559 1.454 2.182 2.875 -0.3972 0.8800 0.4989 31646TIP3 OH249560 3.461 9.303 19.539 -0.2886 -0.2862 0.5582 31646TIP3 H149561 3.517 9.269 19.469 -0.1529 -0.1064 0.5805 31646TIP3 H249562 3.426 9.384 19.503 -2.7786 -1.7455 -0.6057 31647TIP3 OH249563 7.502 1.589 19.006 0.7727 -0.1024 -0.1463 31647TIP3 H149564 7.598 1.590 19.008 0.7912 -0.9930 -0.2416 31647TIP3 H249565 7.477 1.680 18.990 1.5704 0.3833 1.1837 31648TIP3 OH249566 7.092 3.521 21.026 -0.2370 0.3809 -0.0078 31648TIP3 H149567 7.134 3.466 21.092 0.2220 -0.5407 -1.0410 31648TIP3 H249568 7.159 3.534 20.959 -0.5677 1.6231 -0.1361 31649TIP3 OH249569 5.591 10.787 3.511 0.7201 -0.3006 -0.0026 31649TIP3 H149570 5.537 10.760 3.586 -1.8206 0.7464 -1.3644 31649TIP3 H249571 5.529 10.802 3.440 2.9157 0.1849 -1.9404 31650TIP3 OH249572 2.346 11.317 0.387 -0.7491 -0.2779 -0.2050 31650TIP3 H149573 2.361 11.309 0.293 0.1713 -0.5480 -0.0449 31650TIP3 H249574 2.433 11.324 0.425 -1.1258 0.3644 0.5861 31651TIP3 OH249575 0.813 10.018 22.053 0.2911 0.5468 0.0916 31651TIP3 H149576 0.876 10.077 22.013 1.5286 -0.8037 -0.0445 31651TIP3 H249577 0.757 9.990 21.981 1.5879 -0.7245 -0.4876 31652TIP3 OH249578 0.920 2.694 3.665 -0.7556 -0.2115 -0.1308 31652TIP3 H149579 0.963 2.712 3.581 -1.9555 4.2359 -0.0205 31652TIP3 H249580 0.827 2.700 3.645 -1.0523 1.4979 1.5441 31653TIP3 OH249581 1.134 3.351 1.471 -0.2155 -0.5857 0.1923 31653TIP3 H149582 1.167 3.262 1.456 0.5358 -0.3332 0.2873 31653TIP3 H249583 1.180 3.404 1.407 0.0363 -0.1251 0.7444 31654TIP3 OH249584 0.960 11.542 22.096 0.1701 -0.4935 -0.2278 31654TIP3 H149585 1.027 11.610 22.104 1.0365 -1.5302 2.3042 31654TIP3 H249586 1.008 11.465 22.065 -0.2564 -0.6890 -0.4072 31655TIP3 OH249587 2.625 3.129 4.090 -0.7084 0.1480 0.2104 31655TIP3 H149588 2.701 3.103 4.038 -0.2936 0.7771 0.4910 31655TIP3 H249589 2.570 3.051 4.092 -1.0162 0.2759 -1.6674 31656TIP3 OH249590 7.209 7.105 19.827 0.3339 0.3714 -0.4236 31656TIP3 H149591 7.229 7.045 19.755 1.5844 -0.1827 0.3486 31656TIP3 H249592 7.291 7.152 19.843 -0.3977 1.7001 -0.4605 31657TIP3 OH249593 4.469 10.374 2.640 -0.1971 0.0229 -0.2976 31657TIP3 H149594 4.407 10.356 2.710 -0.3868 0.6430 -0.3001 31657TIP3 H249595 4.434 10.326 2.564 -0.5091 0.1220 -0.2178 31658TIP3 OH249596 11.141 5.053 21.173 0.2447 -0.0251 0.1157 31658TIP3 H149597 11.191 5.080 21.096 2.0386 0.0379 1.2238 31658TIP3 H249598 11.065 5.110 21.173 1.5495 1.8155 -0.1929 31659TIP3 OH249599 1.745 9.140 3.823 -0.1240 0.3912 0.6642 31659TIP3 H149600 1.662 9.187 3.823 -0.2946 0.1085 1.1918 31659TIP3 H249601 1.721 9.048 3.835 0.1979 0.1455 -0.4141 31660TIP3 OH249602 4.721 2.984 1.896 -0.0685 0.0078 0.2725 31660TIP3 H149603 4.788 3.032 1.944 0.8752 -1.4225 0.4428 31660TIP3 H249604 4.770 2.920 1.844 -0.9983 1.6350 -2.8766 31661TIP3 OH249605 0.817 9.031 3.191 0.1884 -0.2399 -0.2368 31661TIP3 H149606 0.897 9.050 3.142 0.4869 -0.9445 -0.0317 31661TIP3 H249607 0.799 9.112 3.239 1.1946 -0.3044 0.2817 31662TIP3 OH249608 3.049 9.542 0.086 -0.6267 0.3003 0.2355 31662TIP3 H149609 3.030 9.627 0.045 -1.0369 -0.5866 -1.5169 31662TIP3 H249610 3.009 9.548 0.173 -1.5420 1.5451 -0.2437 31663TIP3 OH249611 3.277 1.990 21.778 1.0826 0.3646 -0.2139 31663TIP3 H149612 3.224 2.070 21.776 1.3483 0.7592 2.9796 31663TIP3 H249613 3.215 1.921 21.803 1.2340 -0.0694 -1.0021 31664TIP3 OH249614 9.680 0.214 0.671 0.5683 -0.4607 -0.5510 31664TIP3 H149615 9.665 0.205 0.577 -0.0615 0.4308 -0.5522 31664TIP3 H249616 9.754 0.156 0.690 0.3995 -1.0038 -1.5078 31665TIP3 OH249617 11.374 2.726 19.760 -0.4475 -0.1620 0.4232 31665TIP3 H149618 11.333 2.679 19.688 -1.0364 1.6596 -0.4997 31665TIP3 H249619 11.362 2.669 19.836 -0.5244 -1.7642 -0.7454 31666TIP3 OH249620 4.782 10.618 2.079 -0.3667 -0.4692 -0.2718 31666TIP3 H149621 4.772 10.711 2.098 0.9610 -0.8333 2.8236 31666TIP3 H249622 4.692 10.584 2.076 -0.8073 0.5027 1.0673 31667TIP3 OH249623 5.403 5.601 3.418 0.1188 0.3867 0.5140 31667TIP3 H149624 5.327 5.657 3.429 -1.4402 -1.0349 -1.9468 31667TIP3 H249625 5.432 5.616 3.328 1.8468 -0.2230 0.9096 31668TIP3 OH249626 1.765 6.992 3.726 -0.1340 0.6722 0.5450 31668TIP3 H149627 1.680 6.948 3.727 0.2722 -0.1424 1.4972 31668TIP3 H249628 1.750 7.074 3.679 -1.0084 -0.2869 -0.9125 31669TIP3 OH249629 2.082 1.444 21.940 -0.2503 -0.2646 -0.7599 31669TIP3 H149630 2.092 1.425 22.033 0.4776 -0.2597 -0.8299 31669TIP3 H249631 2.171 1.441 21.905 -0.6981 -2.5513 -1.9100 31670TIP3 OH249632 0.287 5.804 19.205 -0.4993 -0.2846 0.0672 31670TIP3 H149633 0.261 5.717 19.236 -0.3158 -0.5815 -0.6030 31670TIP3 H249634 0.244 5.813 19.120 -0.4080 0.2250 0.0755 31671TIP3 OH249635 7.042 5.324 3.140 -0.3473 0.1781 0.4261 31671TIP3 H149636 6.995 5.300 3.060 0.4288 -1.0885 0.3137 31671TIP3 H249637 7.112 5.382 3.111 0.0670 -0.4532 0.1383 31672TIP3 OH249638 3.798 4.218 2.552 0.2453 -0.5515 -0.0588 31672TIP3 H149639 3.857 4.264 2.612 -0.4238 -1.8525 1.7229 31672TIP3 H249640 3.827 4.127 2.557 0.1372 -0.6940 -1.7297 31673TIP3 OH249641 2.915 0.288 22.488 1.0013 -0.2653 -0.5259 31673TIP3 H149642 2.960 0.258 22.567 -0.5001 -0.6335 0.2298 31673TIP3 H249643 2.964 0.365 22.460 1.3888 0.0515 0.9388 31674TIP3 OH249644 7.199 5.813 21.662 0.1907 -0.1166 0.3162 31674TIP3 H149645 7.230 5.828 21.573 -1.7945 -1.5350 -0.6807 31674TIP3 H249646 7.116 5.860 21.666 -0.1686 -0.7995 1.1308 31675TIP3 OH249647 3.734 9.470 3.727 -0.8330 0.0527 0.6806 31675TIP3 H149648 3.747 9.564 3.733 -0.7312 0.0254 0.8922 31675TIP3 H249649 3.698 9.445 3.812 -0.7240 -0.1210 0.6765 31676TIP3 OH249650 2.872 10.703 3.829 -0.9122 0.3330 0.0724 31676TIP3 H149651 2.963 10.729 3.843 -0.8815 -0.3340 1.2860 31676TIP3 H249652 2.841 10.760 3.759 0.7261 -0.0996 -1.0607 31677TIP3 OH249653 7.009 2.204 19.530 0.0383 0.1477 0.2365 31677TIP3 H149654 7.026 2.179 19.440 0.5181 -2.6522 1.0232 31677TIP3 H249655 6.917 2.233 19.530 -0.3277 -0.9327 -0.9339 31678TIP3 OH249656 2.360 10.203 21.030 -0.4429 -0.3599 -0.2153 31678TIP3 H149657 2.414 10.150 21.089 1.0128 0.0255 -1.1549 31678TIP3 H249658 2.316 10.265 21.088 0.3497 -0.4867 0.5464 31679TIP3 OH249659 3.151 9.063 1.429 0.2936 0.6549 0.1303 31679TIP3 H149660 3.065 9.102 1.444 -1.2931 -2.3528 -0.3612 31679TIP3 H249661 3.173 9.086 1.339 -0.4491 0.6830 -0.0442 31680TIP3 OH249662 4.997 9.740 18.999 -0.1905 -0.2063 0.0809 31680TIP3 H149663 4.954 9.655 18.998 -1.7746 0.5265 -1.5329 31680TIP3 H249664 5.018 9.757 18.907 0.9114 0.7588 0.4882 31681TIP3 OH249665 5.516 10.179 0.069 0.0744 0.3407 0.1150 31681TIP3 H149666 5.470 10.097 0.083 0.0847 0.2602 -0.3174 31681TIP3 H249667 5.446 10.245 0.067 -0.0673 0.1754 -0.9133 31682TIP3 OH249668 -0.012 2.662 20.770 0.0211 0.5569 0.3365 31682TIP3 H149669 0.079 2.647 20.743 -0.0043 -0.2985 0.6787 31682TIP3 H249670 -0.035 2.584 20.821 -1.0185 0.6023 -0.0401 31683TIP3 OH249671 1.990 9.575 1.375 -0.3114 -0.5683 0.1160 31683TIP3 H149672 1.967 9.639 1.308 1.1765 -0.3353 -0.2132 31683TIP3 H249673 1.991 9.491 1.328 0.8583 -0.3889 -0.2330 31684TIP3 OH249674 5.861 8.749 0.296 -0.5533 -0.5039 0.1384 31684TIP3 H149675 5.777 8.726 0.257 -1.2545 1.4622 0.3618 31684TIP3 H249676 5.873 8.842 0.274 1.0431 -0.4603 1.0325 31685TIP3 OH249677 8.997 11.103 1.663 -0.6158 -0.2025 -0.9518 31685TIP3 H149678 9.011 11.157 1.585 0.6023 0.3597 -0.3641 31685TIP3 H249679 8.923 11.047 1.640 -0.9888 0.7181 -2.1046 31686TIP3 OH249680 3.042 3.360 20.071 0.2782 0.3072 0.4020 31686TIP3 H149681 3.016 3.401 19.989 0.2247 -1.8439 -0.7244 31686TIP3 H249682 2.959 3.332 20.111 0.2903 1.5139 1.3102 31687TIP3 OH249683 4.923 0.485 2.214 0.4144 0.1245 -0.2368 31687TIP3 H149684 4.956 0.400 2.245 0.7401 -0.0440 -1.0125 31687TIP3 H249685 4.891 0.467 2.126 -0.7036 0.5447 0.0757 31688TIP3 OH249686 8.690 5.879 2.816 -0.5418 0.3772 0.0242 31688TIP3 H149687 8.601 5.847 2.804 -0.5208 -0.3562 1.5608 31688TIP3 H249688 8.733 5.862 2.733 -1.1224 -1.7276 0.0920 31689TIP3 OH249689 3.259 7.584 3.028 0.3379 -0.8711 0.4033 31689TIP3 H149690 3.290 7.555 2.942 -2.9184 0.0635 -1.2802 31689TIP3 H249691 3.322 7.651 3.055 0.0478 0.8763 -2.7040 31690TIP3 OH249692 11.397 1.781 21.490 -0.0317 -0.0951 0.3750 31690TIP3 H149693 11.377 1.780 21.397 -0.3988 -0.7683 0.4556 31690TIP3 H249694 11.316 1.809 21.532 0.4080 1.1403 0.4415 31691TIP3 OH249695 6.505 1.851 20.350 -0.1858 -0.9345 -0.2153 31691TIP3 H149696 6.541 1.766 20.325 2.2722 0.4972 -1.9258 31691TIP3 H249697 6.416 1.851 20.313 0.3926 -2.1325 -1.7254 31692TIP3 OH249698 3.945 5.934 19.941 -0.1703 -0.4505 -0.2329 31692TIP3 H149699 3.947 5.961 20.033 2.1992 1.8490 -0.8232 31692TIP3 H249700 3.867 5.880 19.934 -1.5559 0.8956 2.6936 31693TIP3 OH249701 9.553 3.616 4.102 0.3786 1.2339 -0.1813 31693TIP3 H149702 9.645 3.592 4.109 0.9538 2.0226 -3.2893 31693TIP3 H249703 9.542 3.640 4.010 -2.8189 1.7223 0.2151 31694TIP3 OH249704 8.268 11.558 1.435 -0.0856 -0.2875 -0.1790 31694TIP3 H149705 8.198 11.563 1.500 1.0907 1.0278 1.0546 31694TIP3 H249706 8.304 11.470 1.445 0.7067 0.2143 1.6599 31695TIP3 OH249707 2.648 10.262 3.279 0.3127 0.7588 -0.2898 31695TIP3 H149708 2.601 10.341 3.253 0.3530 0.6926 -0.5613 31695TIP3 H249709 2.626 10.251 3.372 -0.9214 0.2282 -0.6259 31696TIP3 OH249710 5.419 7.088 0.924 -0.0500 0.5021 -0.1939 31696TIP3 H149711 5.472 7.029 0.977 -0.1995 -0.1096 -0.7083 31696TIP3 H249712 5.455 7.079 0.836 -1.3479 -0.3546 -0.6607 31697TIP3 OH249713 3.705 1.922 20.837 -0.1572 0.2147 -0.3811 31697TIP3 H149714 3.720 1.957 20.925 -0.7114 -1.7731 0.5611 31697TIP3 H249715 3.704 1.999 20.781 -1.5954 1.7585 1.6004 31698TIP3 OH249716 6.857 10.212 20.581 0.2117 0.6268 -0.0440 31698TIP3 H149717 6.904 10.246 20.657 3.1061 -1.6027 -0.7104 31698TIP3 H249718 6.920 10.216 20.510 -1.6664 0.4285 -1.8164 31699TIP3 OH249719 4.052 0.008 1.857 -0.4008 -0.6116 -0.0880 31699TIP3 H149720 3.987 -0.013 1.790 -1.5653 1.9432 0.1228 31699TIP3 H249721 4.089 0.092 1.830 0.6530 -0.5737 1.3552 31700TIP3 OH249722 8.239 5.520 1.259 -0.3167 -0.1858 -0.3648 31700TIP3 H149723 8.297 5.555 1.192 2.7531 0.7796 2.5372 31700TIP3 H249724 8.184 5.594 1.285 0.8191 0.4071 0.4290 31701TIP3 OH249725 3.006 7.264 0.007 0.1858 -0.1263 0.1535 31701TIP3 H149726 3.055 7.201 -0.045 -0.9921 -0.0482 -1.0974 31701TIP3 H249727 2.941 7.211 0.054 1.4292 -0.2394 1.8613 31702TIP3 OH249728 2.804 10.877 3.645 -0.1638 0.5009 -0.1696 31702TIP3 H149729 2.811 10.872 3.549 -0.0692 0.9658 -0.1892 31702TIP3 H249730 2.805 10.970 3.664 1.5892 0.4139 0.4018 31703TIP3 OH249731 0.793 10.574 3.145 -0.1105 -0.2999 0.1197 31703TIP3 H149732 0.810 10.540 3.233 0.0061 -0.0495 0.1969 31703TIP3 H249733 0.754 10.660 3.161 0.7094 0.1177 -0.0798 31704TIP3 OH249734 0.838 3.585 21.919 0.2960 0.3120 -0.2371 31704TIP3 H149735 0.783 3.623 21.850 0.5949 -0.9447 -1.2134 31704TIP3 H249736 0.923 3.574 21.877 0.9858 1.1114 0.8893 31705TIP3 OH249737 7.283 0.904 22.304 -0.0220 -0.0110 1.1553 31705TIP3 H149738 7.297 0.996 22.325 -0.8301 -0.1657 2.4579 31705TIP3 H249739 7.222 0.905 22.230 -0.4177 0.4913 1.4857 31706TIP3 OH249740 4.332 8.405 1.083 -0.5502 -0.5528 0.1022 31706TIP3 H149741 4.332 8.407 0.987 0.6487 -1.6672 0.0606 31706TIP3 H249742 4.254 8.455 1.107 -0.9824 -0.4089 -1.4516 31707TIP3 OH249743 8.867 4.311 1.769 0.7952 0.1415 -0.1965 31707TIP3 H149744 8.947 4.265 1.744 -0.5818 -1.9403 -1.1148 31707TIP3 H249745 8.807 4.296 1.695 -2.1075 -2.7474 2.4215 31708TIP3 OH249746 5.383 10.476 2.640 0.7763 -0.4006 -0.6991 31708TIP3 H149747 5.304 10.423 2.653 0.2073 0.6461 0.2089 31708TIP3 H249748 5.414 10.451 2.553 -0.3568 -1.0767 -0.9278 31709TIP3 OH249749 0.222 7.426 2.718 0.1340 -0.0666 -0.3674 31709TIP3 H149750 0.172 7.356 2.676 1.6746 -0.9030 -0.9010 31709TIP3 H249751 0.298 7.439 2.661 1.5728 -0.2762 1.3895 31710TIP3 OH249752 7.409 7.257 0.216 -0.1366 0.1172 0.0563 31710TIP3 H149753 7.355 7.325 0.175 -2.4855 -0.8847 1.2711 31710TIP3 H249754 7.347 7.188 0.238 1.3971 -0.4852 2.9268 31711TIP3 OH249755 2.493 2.315 1.088 -0.1183 0.2778 -0.1837 31711TIP3 H149756 2.568 2.370 1.068 -1.2163 2.0700 0.3899 31711TIP3 H249757 2.506 2.289 1.179 -0.6593 1.4303 0.2415 31712TIP3 OH249758 9.982 11.442 0.436 -0.4414 0.1176 -0.4542 31712TIP3 H149759 10.074 11.456 0.455 -0.6679 1.5269 -0.2592 31712TIP3 H249760 9.949 11.390 0.510 -0.1684 1.0945 0.3834 31713TIP3 OH249761 4.249 11.066 20.519 0.2815 -0.4942 -0.2993 31713TIP3 H149762 4.270 10.972 20.524 0.4361 -0.4661 -0.3862 31713TIP3 H249763 4.328 11.106 20.482 -0.5775 -0.6039 -2.3530 31714TIP3 OH249764 6.099 1.112 1.444 0.3897 -0.4010 -0.4728 31714TIP3 H149765 6.009 1.107 1.411 0.7264 0.5190 -1.6042 31714TIP3 H249766 6.104 1.197 1.487 0.7620 -0.3583 -0.5957 31715TIP3 OH249767 8.131 10.591 2.688 0.1283 -0.4998 0.0029 31715TIP3 H149768 8.222 10.597 2.658 -0.6107 1.4794 -2.0641 31715TIP3 H249769 8.112 10.677 2.725 -1.5053 -0.1569 -1.5303 31716TIP3 OH249770 7.918 3.017 21.497 0.0975 0.2003 0.3634 31716TIP3 H149771 7.988 2.953 21.504 0.9102 0.9405 -0.6245 31716TIP3 H249772 7.940 3.067 21.419 -1.2782 0.7693 0.3134 31717TIP3 OH249773 9.004 6.059 0.974 0.0261 -0.5683 -0.0798 31717TIP3 H149774 8.920 6.014 0.969 -0.4999 0.4255 -0.6052 31717TIP3 H249775 9.012 6.104 0.889 0.5713 0.2105 0.3663 31718TIP3 OH249776 7.544 6.604 3.237 0.0167 -0.6292 0.2887 31718TIP3 H149777 7.595 6.547 3.294 0.8312 -0.8851 -0.6621 31718TIP3 H249778 7.604 6.625 3.165 -1.5158 -1.7631 -1.4042 31719TIP3 OH249779 4.308 2.588 1.830 0.5811 -0.2633 0.7073 31719TIP3 H149780 4.270 2.657 1.775 3.5078 -0.3279 -1.6436 31719TIP3 H249781 4.379 2.632 1.877 1.9378 -1.4126 -0.1815 31720TIP3 OH249782 11.125 10.776 3.353 -0.3205 0.2456 0.0870 31720TIP3 H149783 11.142 10.856 3.403 -0.0140 0.2996 -0.1011 31720TIP3 H249784 11.178 10.785 3.274 0.2942 -0.4676 0.4012 31721TIP3 OH249785 3.070 2.638 1.534 -0.3037 0.6656 0.4513 31721TIP3 H149786 3.093 2.647 1.442 -0.6562 -0.3629 0.2544 31721TIP3 H249787 3.150 2.664 1.581 0.9590 -1.7574 -0.2023 31722TIP3 OH249788 10.576 7.359 18.844 -0.2182 0.6151 0.1257 31722TIP3 H149789 10.576 7.266 18.865 0.1822 0.3217 -1.1091 31722TIP3 H249790 10.492 7.374 18.800 -0.2594 0.8284 0.2757 31723TIP3 OH249791 1.180 6.667 21.813 -0.2947 -0.1032 0.0510 31723TIP3 H149792 1.181 6.689 21.720 2.1544 -0.6870 -0.1164 31723TIP3 H249793 1.238 6.732 21.854 -0.8040 -0.2723 1.0843 31724TIP3 OH249794 2.165 0.721 3.986 -0.2010 0.4294 0.0248 31724TIP3 H149795 2.150 0.810 3.954 1.3300 0.3973 -0.8848 31724TIP3 H249796 2.241 0.730 4.044 -2.0384 0.2352 2.6479 31725TIP3 OH249797 7.552 1.373 2.152 0.4056 -0.1081 -0.2979 31725TIP3 H149798 7.457 1.376 2.152 0.3485 -0.8968 -1.8536 31725TIP3 H249799 7.579 1.445 2.095 0.7251 -0.2537 -0.3352 31726TIP3 OH249800 9.488 6.930 0.250 0.0341 0.4264 -0.1881 31726TIP3 H149801 9.570 6.979 0.256 -0.3535 0.9255 2.0208 31726TIP3 H249802 9.425 6.983 0.300 -0.9876 -1.1699 0.2846 31727TIP3 OH249803 0.546 10.024 19.187 -0.6686 0.0746 0.2221 31727TIP3 H149804 0.484 10.089 19.154 -0.4198 0.3861 0.3646 31727TIP3 H249805 0.530 10.023 19.281 -0.6570 -0.0559 0.2219 31728TIP3 OH249806 7.013 5.084 0.806 -0.2633 -0.4325 0.2013 31728TIP3 H149807 7.050 5.103 0.720 -0.2507 1.2874 0.5531 31728TIP3 H249808 6.968 5.000 0.795 0.0587 -0.4219 -1.3654 31729TIP3 OH249809 0.527 1.510 1.316 -0.2843 0.2732 -0.5103 31729TIP3 H149810 0.541 1.453 1.241 -0.8881 -1.2358 0.4835 31729TIP3 H249811 0.538 1.599 1.281 0.5276 -0.4248 -2.1231 31730TIP3 OH249812 11.396 7.395 21.947 -0.0580 0.0767 0.2836 31730TIP3 H149813 11.407 7.346 21.865 -0.3241 0.6102 -0.0769 31730TIP3 H249814 11.356 7.478 21.920 -0.9188 -0.0769 1.0526 31731TIP3 OH249815 1.336 0.602 22.049 -0.4591 0.8560 -0.4859 31731TIP3 H149816 1.258 0.652 22.070 -0.7761 1.1910 -2.3461 31731TIP3 H249817 1.303 0.525 22.002 0.2721 0.6478 -0.6686 31732TIP3 OH249818 0.375 4.157 3.446 0.0124 0.0417 -0.4882 31732TIP3 H149819 0.446 4.097 3.472 -0.6084 -2.6914 -4.2133 31732TIP3 H249820 0.417 4.218 3.385 -0.2948 0.2926 -0.4502 31733TIP3 OH249821 8.678 7.069 3.502 0.3517 -0.2252 0.9091 31733TIP3 H149822 8.756 7.073 3.446 0.2657 1.7775 0.8521 31733TIP3 H249823 8.612 7.024 3.450 0.7539 0.2008 0.0246 31734TIP3 OH249824 9.287 5.630 21.867 -0.0590 0.1069 0.4323 31734TIP3 H149825 9.244 5.545 21.864 -0.8080 0.4316 1.4499 31734TIP3 H249826 9.312 5.642 21.959 0.6685 0.6793 0.1736 31735TIP3 OH249827 1.977 0.344 19.817 -0.4207 0.4597 0.4084 31735TIP3 H149828 1.892 0.371 19.852 -0.2313 -1.7269 2.8652 31735TIP3 H249829 2.039 0.407 19.854 -0.7413 0.8975 0.2101 31736TIP3 OH249830 0.097 2.581 21.514 0.5775 -0.8515 0.3149 31736TIP3 H149831 0.109 2.602 21.421 0.9691 -0.4157 0.4575 31736TIP3 H249832 0.018 2.528 21.517 -0.1255 0.1467 -0.1343 31737TIP3 OH249833 9.704 3.721 18.480 0.8216 -0.3745 0.9824 31737TIP3 H149834 9.628 3.740 18.426 1.1279 2.1538 1.3052 31737TIP3 H249835 9.677 3.649 18.536 -1.7483 1.0637 1.7709 31738TIP3 OH249836 3.080 10.930 20.039 -0.5305 -0.2577 -0.3499 31738TIP3 H149837 3.013 10.878 20.082 -0.3503 -0.2980 -0.1167 31738TIP3 H249838 3.036 10.969 19.964 -0.9242 0.0338 0.0251 31739TIP3 OH249839 9.557 10.556 0.743 0.1990 0.4072 -0.4223 31739TIP3 H149840 9.616 10.617 0.788 0.9826 -0.1404 -0.6791 31739TIP3 H249841 9.609 10.523 0.669 -0.5404 0.1380 -0.8344 31740TIP3 OH249842 0.665 10.154 1.904 -0.4259 0.4562 0.7963 31740TIP3 H149843 0.702 10.090 1.965 -0.2897 1.0875 1.3822 31740TIP3 H249844 0.590 10.109 1.866 0.5955 -0.6583 -0.0243 31741TIP3 OH249845 8.191 0.852 1.347 0.2058 0.4778 -0.0310 31741TIP3 H149846 8.104 0.863 1.386 -0.0120 -2.9475 0.7862 31741TIP3 H249847 8.184 0.773 1.295 2.7477 0.3263 -0.2705 31742TIP3 OH249848 2.391 4.177 19.260 -0.0707 0.1029 -0.2326 31742TIP3 H149849 2.404 4.149 19.170 3.1996 -0.0391 0.1531 31742TIP3 H249850 2.373 4.271 19.254 -1.6763 -0.2309 -1.0669 31743TIP3 OH249851 4.407 1.105 0.576 -0.2518 0.3890 0.0890 31743TIP3 H149852 4.315 1.087 0.560 -0.7717 2.0744 1.0425 31743TIP3 H249853 4.438 1.028 0.625 -0.6524 -1.0042 -1.7072 31744TIP3 OH249854 2.677 0.263 2.597 0.2853 0.0320 -0.6442 31744TIP3 H149855 2.604 0.266 2.535 0.1238 -0.1584 -0.4668 31744TIP3 H249856 2.723 0.345 2.583 -1.7780 1.6847 1.4370 31745TIP3 OH249857 4.747 4.869 21.835 -0.4353 0.1468 -0.3522 31745TIP3 H149858 4.679 4.882 21.901 0.1277 1.5494 -0.0064 31745TIP3 H249859 4.748 4.775 21.819 0.6153 -0.5656 3.0273 31746TIP3 OH249860 3.753 5.240 21.690 -0.1542 0.3252 0.2935 31746TIP3 H149861 3.718 5.219 21.603 1.1675 0.5162 -0.3021 31746TIP3 H249862 3.680 5.283 21.734 -1.9898 -2.6430 0.4836 31747TIP3 OH249863 11.531 9.943 2.841 0.0608 -0.1217 -0.0765 31747TIP3 H149864 11.466 9.927 2.909 -0.2099 -0.5179 -0.4190 31747TIP3 H249865 11.523 10.036 2.821 0.1425 -0.0063 0.4346 31748TIP3 OH249866 0.860 5.854 1.357 -0.4240 -0.7038 -0.5859 31748TIP3 H149867 0.795 5.858 1.427 -0.0454 -1.0303 -0.2137 31748TIP3 H249868 0.938 5.818 1.398 0.9355 2.2471 -0.3179 31749TIP3 OH249869 11.343 0.268 0.020 0.2982 0.2550 -0.2425 31749TIP3 H149870 11.381 0.252 0.106 0.6502 0.7418 -0.3027 31749TIP3 H249871 11.302 0.185 -0.005 0.3788 0.0521 0.2990 31750TIP3 OH249872 7.119 7.147 0.197 -0.1221 -0.2290 0.3295 31750TIP3 H149873 7.085 7.096 0.271 -1.3571 -1.6775 -1.1594 31750TIP3 H249874 7.156 7.081 0.138 1.4644 0.9584 -0.0805 31751TIP3 OH249875 7.598 10.561 3.520 0.1522 0.1032 0.0319 31751TIP3 H149876 7.631 10.544 3.432 -0.0010 0.1150 -0.0289 31751TIP3 H249877 7.674 10.588 3.570 0.3627 -0.5387 0.0722 31752TIP3 OH249878 2.179 1.843 19.258 -0.3092 0.0501 -0.2994 31752TIP3 H149879 2.182 1.785 19.333 -1.8561 0.2197 -0.0885 31752TIP3 H249880 2.266 1.834 19.218 -0.1621 -1.6027 0.3091 31753TIP3 OH249881 6.783 8.527 3.625 -0.5381 -0.1631 -0.4983 31753TIP3 H149882 6.748 8.573 3.550 -0.0604 0.9480 -0.0560 31753TIP3 H249883 6.863 8.484 3.593 1.2828 2.6340 -0.0358 31754TIP3 OH249884 10.513 7.738 0.716 0.0811 0.7754 -0.2939 31754TIP3 H149885 10.584 7.688 0.757 0.1560 0.5999 -0.6288 31754TIP3 H249886 10.497 7.811 0.775 1.3363 1.4797 -0.7756 31755TIP3 OH249887 2.628 8.585 2.568 -0.3999 0.2082 0.1396 31755TIP3 H149888 2.568 8.558 2.637 -1.2611 0.4894 -0.4927 31755TIP3 H249889 2.678 8.505 2.548 -0.5041 -0.0071 0.7071 31756TIP3 OH249890 3.928 2.507 2.468 -0.1801 0.0494 -0.0174 31756TIP3 H149891 3.846 2.517 2.420 -1.4363 0.1936 2.0727 31756TIP3 H249892 3.993 2.490 2.400 -2.1849 -1.6832 -1.6379 31757TIP3 OH249893 5.744 1.750 21.353 -0.5022 -0.5662 0.3930 31757TIP3 H149894 5.783 1.704 21.278 0.9275 0.4112 0.4924 31757TIP3 H249895 5.729 1.682 21.418 0.5918 -1.0775 0.1426 31758TIP3 OH249896 11.243 6.693 19.914 0.0808 -0.0767 -0.1810 31758TIP3 H149897 11.262 6.652 19.830 1.0337 -1.0360 0.4771 31758TIP3 H249898 11.329 6.708 19.953 -0.3796 -0.7085 1.1191 31759TIP3 OH249899 2.368 1.427 0.045 0.8054 -0.2355 -0.4164 31759TIP3 H149900 2.395 1.354 0.101 1.3592 0.2893 0.0099 31759TIP3 H249901 2.430 1.497 0.064 -0.7682 0.9717 0.5187 31760TIP3 OH249902 6.324 2.807 20.774 0.6537 0.1202 0.5168 31760TIP3 H149903 6.331 2.754 20.695 2.8850 -0.4163 1.0110 31760TIP3 H249904 6.338 2.745 20.846 2.2153 1.1549 1.1544 31761TIP3 OH249905 4.045 8.923 21.910 0.5424 0.1516 0.0982 31761TIP3 H149906 4.056 8.890 21.821 -0.0332 2.1202 -0.7582 31761TIP3 H249907 4.122 8.891 21.957 1.1664 -0.4265 -1.2509 31762TIP3 OH249908 10.087 2.600 1.648 -0.3267 0.2614 0.2534 31762TIP3 H149909 10.028 2.572 1.578 0.0871 -0.7031 0.2849 31762TIP3 H249910 10.060 2.690 1.667 -2.4175 -0.4333 0.9014 31763TIP3 OH249911 10.253 8.319 0.240 0.5215 1.1995 -0.1921 31763TIP3 H149912 10.169 8.363 0.227 -0.5991 -0.4740 0.9422 31763TIP3 H249913 10.236 8.255 0.309 1.9181 -1.2888 -2.0133 31764TIP3 OH249914 1.130 5.578 3.341 -0.2696 0.0625 -0.6251 31764TIP3 H149915 1.047 5.546 3.306 -0.5298 -0.2862 0.2805 31764TIP3 H249916 1.105 5.652 3.397 0.2205 1.1756 -1.8236 31765TIP3 OH249917 7.926 9.311 20.109 -0.1593 0.0961 0.3589 31765TIP3 H149918 7.982 9.293 20.034 -0.8094 2.5799 -0.8280 31765TIP3 H249919 7.852 9.251 20.098 1.0515 -1.5293 0.6382 31766TIP3 OH249920 7.291 10.602 1.077 0.0518 -0.1585 -0.2267 31766TIP3 H149921 7.323 10.674 1.131 0.1693 -0.4989 0.1670 31766TIP3 H249922 7.273 10.531 1.139 -0.7368 -0.2372 -0.5264 31767TIP3 OH249923 2.739 9.841 2.923 0.3180 0.1672 0.2451 31767TIP3 H149924 2.677 9.895 2.876 -0.0669 -0.7320 -0.2923 31767TIP3 H249925 2.759 9.891 3.003 -0.4465 0.8314 0.0254 31768TIP3 OH249926 2.984 6.581 19.945 -0.3599 -0.0348 0.1489 31768TIP3 H149927 2.978 6.485 19.944 0.2131 -0.0801 0.5494 31768TIP3 H249928 3.069 6.600 19.906 -0.1839 0.2760 0.6748 31769TIP3 OH249929 2.722 1.573 20.577 -0.1828 0.4997 0.1303 31769TIP3 H149930 2.724 1.563 20.481 -1.1361 0.9675 0.0421 31769TIP3 H249931 2.634 1.543 20.601 0.5897 -1.1049 1.0552 31770TIP3 OH249932 9.679 10.692 21.465 0.3695 0.1594 -0.2080 31770TIP3 H149933 9.592 10.707 21.428 0.3066 0.8143 0.2004 31770TIP3 H249934 9.739 10.710 21.393 0.1567 -0.7703 -0.6351 31771TIP3 OH249935 5.542 10.399 2.411 0.9715 -1.0448 -0.5188 31771TIP3 H149936 5.633 10.400 2.441 1.1311 -0.2202 -0.9759 31771TIP3 H249937 5.529 10.487 2.374 -0.6001 -0.4549 1.3166 31772TIP3 OH249938 2.593 10.460 0.760 0.4181 -0.1046 0.0252 31772TIP3 H149939 2.653 10.391 0.786 0.8440 -0.3421 -1.4688 31772TIP3 H249940 2.647 10.539 0.758 0.4455 -0.1293 -0.3147 31773TIP3 OH249941 9.851 3.436 0.788 0.4801 -0.1068 -0.7432 31773TIP3 H149942 9.815 3.456 0.702 0.0437 -2.6168 -1.2330 31773TIP3 H249943 9.945 3.429 0.774 0.4738 0.0880 -0.8805 31774TIP3 OH249944 5.212 2.197 4.378 -0.1171 -0.1017 0.3045 31774TIP3 H149945 5.228 2.107 4.406 -0.7149 -0.5962 -0.8852 31774TIP3 H249946 5.246 2.251 4.450 0.7040 -1.2522 0.8047 31775TIP3 OH249947 9.531 5.476 1.448 0.2292 0.0051 -0.2928 31775TIP3 H149948 9.608 5.454 1.501 0.0607 -0.1403 -0.1106 31775TIP3 H249949 9.466 5.410 1.470 -0.2470 0.6206 0.1944 31776TIP3 OH249950 0.250 6.449 20.734 0.2687 0.3469 -0.5087 31776TIP3 H149951 0.265 6.544 20.729 -1.4780 0.6701 -0.0554 31776TIP3 H249952 0.155 6.439 20.729 0.2553 -1.2316 1.6770 31777TIP3 OH249953 0.099 0.379 0.416 -0.0291 -0.6027 0.3480 31777TIP3 H149954 0.098 0.332 0.332 0.4247 0.0254 -0.0177 31777TIP3 H249955 0.074 0.313 0.481 0.2672 -1.2619 -0.1970 31778TIP3 OH249956 5.089 4.297 1.490 -0.2918 0.2081 0.1123 31778TIP3 H149957 5.081 4.208 1.456 -2.7354 0.3536 0.1413 31778TIP3 H249958 5.054 4.292 1.579 -0.7496 1.2392 0.0063 31779TIP3 OH249959 11.576 10.148 20.634 0.2977 0.6032 0.2065 31779TIP3 H149960 11.548 10.082 20.698 -0.4416 -1.2230 -1.8433 31779TIP3 H249961 11.495 10.176 20.592 0.8250 1.2267 -0.4233 31780TIP3 OH249962 5.291 7.234 21.576 0.2522 0.3230 -0.1688 31780TIP3 H149963 5.202 7.201 21.559 0.4249 -0.0976 -0.2803 31780TIP3 H249964 5.297 7.315 21.526 -0.8396 1.5841 1.6124 31781TIP3 OH249965 1.974 2.292 19.489 0.1970 0.0550 0.1163 31781TIP3 H149966 2.018 2.268 19.571 -2.0641 0.1362 1.4342 31781TIP3 H249967 1.890 2.247 19.493 0.0988 -0.1485 -2.3302 31782TIP3 OH249968 2.072 3.074 0.813 0.9050 0.1244 0.7280 31782TIP3 H149969 2.049 3.164 0.835 0.5050 0.1462 0.2270 31782TIP3 H249970 2.073 3.028 0.898 1.7787 0.7372 1.0660 31783TIP3 OH249971 0.269 4.864 20.719 0.3518 -0.5646 -0.1312 31783TIP3 H149972 0.239 4.937 20.665 -0.1409 -0.2714 0.5213 31783TIP3 H249973 0.351 4.836 20.677 2.9471 3.1043 1.8264 31784TIP3 OH249974 1.634 0.239 21.153 -0.3484 0.3795 0.1805 31784TIP3 H149975 1.688 0.239 21.074 0.3409 -1.4776 0.5900 31784TIP3 H249976 1.568 0.306 21.137 1.2262 1.7359 -0.9374 31785TIP3 OH249977 8.187 10.106 1.874 0.5770 -0.0421 -0.7172 31785TIP3 H149978 8.262 10.100 1.814 2.0509 -0.1863 1.0395 31785TIP3 H249979 8.133 10.031 1.851 1.4142 -0.4412 -1.4703 31786TIP3 OH249980 7.011 1.857 21.609 -0.3864 0.2226 0.1955 31786TIP3 H149981 7.063 1.779 21.630 2.2108 1.9365 0.6385 31786TIP3 H249982 7.053 1.893 21.530 -0.4277 2.0294 0.9434 31787TIP3 OH249983 8.882 5.833 2.574 -0.1243 -0.7000 0.1039 31787TIP3 H149984 8.971 5.863 2.592 -0.4071 1.1850 -1.3380 31787TIP3 H249985 8.893 5.761 2.513 0.4144 0.5867 -1.3932 31788TIP3 OH249986 5.430 1.023 0.716 0.4217 -0.5964 -0.5681 31788TIP3 H149987 5.365 1.041 0.784 0.6268 -0.6460 -0.3532 31788TIP3 H249988 5.459 0.933 0.734 0.6836 -0.5099 -0.5429 31789TIP3 OH249989 11.320 7.004 2.967 -0.3180 0.0879 0.4470 31789TIP3 H149990 11.404 7.047 2.984 -0.3710 0.1704 0.4996 31789TIP3 H249991 11.263 7.032 3.039 -0.7085 0.8893 -0.1470 31790TIP3 OH249992 7.582 1.756 0.084 0.3393 -0.0187 -0.6228 31790TIP3 H149993 7.581 1.737 0.178 2.5747 1.5370 -0.2113 31790TIP3 H249994 7.569 1.851 0.079 1.9599 0.1859 -1.7254 31791TIP3 OH249995 11.504 7.563 0.403 -0.4507 -0.1466 0.8014 31791TIP3 H149996 11.442 7.527 0.339 -0.2602 2.2068 -0.8346 31791TIP3 H249997 11.555 7.487 0.431 -1.5816 -1.5357 -0.6722 31792TIP3 OH249998 8.954 4.439 0.267 -0.0805 0.4380 -0.2977 31792TIP3 H149999 8.904 4.403 0.340 -0.0872 1.0179 -0.0082 31792TIP3 H250000 8.935 4.382 0.193 -1.3760 0.7961 -0.2598 31793TIP3 OH250001 3.228 10.093 1.447 -0.4959 0.5126 -0.7082 31793TIP3 H150002 3.249 10.044 1.368 1.4729 -0.6208 0.4270 31793TIP3 H250003 3.187 10.029 1.505 1.8316 0.1512 0.6770 31794TIP3 OH250004 10.130 2.077 4.038 0.0543 0.1853 0.4508 31794TIP3 H150005 10.174 2.123 3.966 1.2650 -0.8926 0.4612 31794TIP3 H250006 10.078 2.144 4.081 -1.4035 0.6940 -1.9354 31795TIP3 OH250007 0.806 6.588 2.098 -0.1969 -0.0837 0.1581 31795TIP3 H150008 0.745 6.603 2.025 1.4668 -0.9730 -1.5100 31795TIP3 H250009 0.871 6.527 2.062 0.2903 -1.1308 2.6521 31796TIP3 OH250010 0.881 8.213 1.903 0.2905 0.6935 -0.3978 31796TIP3 H150011 0.910 8.122 1.895 -1.8877 0.0224 -1.2811 31796TIP3 H250012 0.886 8.231 1.997 -0.7076 -0.8665 -0.0135 31797TIP3 OH250013 11.374 11.424 0.955 -0.9211 0.3376 0.6996 31797TIP3 H150014 11.422 11.407 0.874 0.3456 1.5099 1.1748 31797TIP3 H250015 11.427 11.384 1.024 -1.7114 -0.1823 1.0235 31798TIP3 OH250016 1.618 8.388 1.499 0.2824 -0.7983 0.2753 31798TIP3 H150017 1.554 8.317 1.503 0.8836 -1.3868 -0.2516 31798TIP3 H250018 1.572 8.465 1.532 -0.3407 -1.4664 1.0062 31799TIP3 OH250019 1.178 1.405 3.675 -0.3754 -0.6310 0.4617 31799TIP3 H150020 1.121 1.402 3.751 -1.4184 -0.7965 -0.2954 31799TIP3 H250021 1.257 1.448 3.705 -1.1957 0.2898 1.3711 31800TIP3 OH250022 1.957 6.153 0.991 -0.6541 -0.1887 -0.0376 31800TIP3 H150023 1.944 6.059 0.991 -2.2843 0.0120 -0.3087 31800TIP3 H250024 1.987 6.173 1.079 0.0733 -0.9897 -0.0892 31801TIP3 OH250025 7.019 6.441 21.263 0.3564 0.3103 -0.4389 31801TIP3 H150026 7.041 6.365 21.210 -0.0688 1.6817 -2.7264 31801TIP3 H250027 7.032 6.412 21.353 0.8441 -2.2317 -1.2461 31802TIP3 OH250028 9.998 4.510 22.432 0.0286 -0.2183 0.7433 31802TIP3 H150029 10.080 4.542 22.469 0.0626 -0.4781 0.8926 31802TIP3 H250030 9.979 4.570 22.359 0.4264 -0.2422 0.6182 31803TIP3 OH250031 11.030 0.120 21.651 -0.0942 -0.1717 -0.1053 31803TIP3 H150032 10.953 0.064 21.645 1.6656 -2.6884 -0.6809 31803TIP3 H250033 11.054 0.118 21.744 -0.3473 0.0624 -0.0360 31804TIP3 OH250034 7.026 5.307 0.249 0.1234 -0.6375 0.3545 31804TIP3 H150035 7.016 5.396 0.216 -2.0110 -1.0955 -0.3591 31804TIP3 H250036 6.947 5.291 0.300 1.0660 -1.7002 1.5603 31805TIP3 OH250037 7.320 5.324 19.727 -0.6277 -0.1514 -0.0576 31805TIP3 H150038 7.403 5.277 19.737 -0.2124 0.8505 1.7083 31805TIP3 H250039 7.266 5.292 19.799 -0.7899 1.0706 0.3969 31806TIP3 OH250040 0.935 7.275 3.484 0.3146 -0.0857 -0.0922 31806TIP3 H150041 0.922 7.229 3.401 -1.4564 1.2488 -0.6283 31806TIP3 H250042 0.926 7.207 3.550 0.4141 -0.9473 -0.9323 31807TIP3 OH250043 9.541 4.551 22.358 -0.3092 -0.0600 -0.1305 31807TIP3 H150044 9.456 4.590 22.378 0.5118 0.8902 1.7865 31807TIP3 H250045 9.589 4.620 22.312 -0.0820 -0.0610 0.1007 31808TIP3 OH250046 3.693 9.473 19.026 0.5180 0.4051 -0.1629 31808TIP3 H150047 3.617 9.525 19.000 -0.2969 0.1859 1.6618 31808TIP3 H250048 3.656 9.399 19.073 1.7469 -1.0856 -1.4354 31809TIP3 OH250049 2.646 8.978 19.015 -0.2404 0.0772 -0.0298 31809TIP3 H150050 2.718 9.026 18.973 -0.1655 -0.8319 -1.0039 31809TIP3 H250051 2.572 8.991 18.956 -0.2977 -0.7332 -0.1427 31810TIP3 OH250052 5.453 9.056 19.573 0.4167 -0.4339 0.3204 31810TIP3 H150053 5.389 8.999 19.530 0.0529 0.4022 -0.2644 31810TIP3 H250054 5.402 9.131 19.603 0.9508 -0.2522 0.7826 31811TIP3 OH250055 1.701 10.864 1.282 -0.5415 -0.9984 0.3663 31811TIP3 H150056 1.721 10.798 1.215 0.7855 -0.6793 0.4069 31811TIP3 H250057 1.656 10.934 1.234 -2.2026 -2.0164 0.3757 31812TIP3 OH250058 9.452 4.873 22.165 0.0839 0.3281 0.0216 31812TIP3 H150059 9.461 4.832 22.079 -0.2528 0.4369 -0.0646 31812TIP3 H250060 9.533 4.850 22.211 0.2423 0.2269 -0.3052 31813TIP3 OH250061 7.616 5.832 19.021 -0.0141 0.3960 -0.3109 31813TIP3 H150062 7.711 5.819 19.022 0.2208 1.8036 -1.7150 31813TIP3 H250063 7.587 5.799 19.107 1.5399 -1.2940 -0.3572 31814TIP3 OH250064 5.691 3.729 1.130 0.2319 0.3931 -0.4622 31814TIP3 H150065 5.649 3.649 1.097 -0.5226 0.6321 -0.1126 31814TIP3 H250066 5.642 3.800 1.089 -0.6089 0.6906 0.9888 31815TIP3 OH250067 2.883 4.434 3.555 0.1031 -0.5651 -0.1042 31815TIP3 H150068 2.807 4.464 3.505 -0.3649 -0.1922 0.7988 31815TIP3 H250069 2.850 4.363 3.610 -0.5785 1.8532 2.9322 31816TIP3 OH250070 2.457 9.406 0.876 0.6765 -0.0586 -0.4305 31816TIP3 H150071 2.469 9.394 0.782 -1.1478 -0.1142 -0.6894 31816TIP3 H250072 2.403 9.484 0.884 1.0472 0.1087 0.5970 31817TIP3 OH250073 1.306 6.049 1.089 0.1271 0.4635 -0.1275 31817TIP3 H150074 1.381 5.994 1.065 0.0044 0.5879 -0.8138 31817TIP3 H250075 1.273 6.010 1.170 -0.3096 -0.8431 -0.9114 31818TIP3 OH250076 9.673 3.122 0.320 -0.1206 0.1231 0.1283 31818TIP3 H150077 9.649 3.033 0.297 -0.2485 -0.0059 0.7358 31818TIP3 H250078 9.682 3.168 0.236 1.2571 -0.7948 -0.2522 31819TIP3 OH250079 5.437 0.634 0.107 0.2806 0.0951 0.3478 31819TIP3 H150080 5.429 0.701 0.040 1.1769 -0.7641 -0.6459 31819TIP3 H250081 5.530 0.612 0.109 0.0952 -0.7053 1.0720 31820TIP3 OH250082 10.971 2.473 20.210 -0.0680 -0.1182 -0.2703 31820TIP3 H150083 10.957 2.408 20.141 -0.8484 0.4099 -0.6254 31820TIP3 H250084 10.902 2.538 20.196 0.7921 0.8725 -0.0146 31821TIP3 OH250085 5.281 8.202 19.633 -0.0174 0.3417 -0.0260 31821TIP3 H150086 5.324 8.247 19.560 -1.0597 0.4454 -0.5957 31821TIP3 H250087 5.348 8.197 19.701 0.8591 0.5798 -0.8532 31822TIP3 OH250088 5.979 2.703 0.629 0.4537 0.3999 0.3680 31822TIP3 H150089 6.011 2.650 0.556 1.0220 0.5338 0.5133 31822TIP3 H250090 5.893 2.734 0.601 0.3843 -0.0942 0.0290 31823TIP3 OH250091 1.914 11.075 2.944 0.7756 0.1567 0.0687 31823TIP3 H150092 1.847 11.097 3.008 0.4214 0.4780 -0.4018 31823TIP3 H250093 1.871 11.010 2.887 1.7925 -1.8328 1.4267 31824TIP3 OH250094 6.685 3.361 20.327 0.0808 -0.5559 0.0890 31824TIP3 H150095 6.628 3.434 20.351 0.4173 -0.4626 0.6325 31824TIP3 H250096 6.659 3.338 20.238 0.2549 0.4901 -0.2453 31825TIP3 OH250097 9.964 2.475 3.160 0.2660 0.5244 -0.0750 31825TIP3 H150098 9.907 2.398 3.161 -2.1669 2.1310 -2.0462 31825TIP3 H250099 10.051 2.441 3.180 -0.7153 -2.6857 -0.7106 31826TIP3 OH250100 11.044 11.504 20.124 -0.0609 -0.2119 -0.7214 31826TIP3 H150101 11.009 11.446 20.192 -2.9686 2.3467 0.2151 31826TIP3 H250102 11.118 11.548 20.166 0.7688 -1.5551 -0.7015 31827TIP3 OH250103 3.309 5.371 22.012 0.4865 0.4941 -0.2521 31827TIP3 H150104 3.249 5.364 21.938 1.6318 0.2415 -1.1792 31827TIP3 H250105 3.335 5.280 22.030 3.3018 0.7925 -2.1814 31828TIP3 OH250106 2.395 3.038 21.888 -0.1146 -0.2189 0.3144 31828TIP3 H150107 2.468 3.099 21.890 -0.6113 0.3562 1.4119 31828TIP3 H250108 2.379 3.022 21.794 0.7695 0.4084 0.0493 31829TIP3 OH250109 5.518 5.704 1.528 0.1893 0.1323 0.2298 31829TIP3 H150110 5.439 5.702 1.474 -0.4703 -0.3896 1.1874 31829TIP3 H250111 5.590 5.692 1.465 -0.6364 -2.0041 -0.3764 31830TIP3 OH250112 0.976 4.284 22.298 -0.7245 -0.0765 -0.0739 31830TIP3 H150113 0.899 4.339 22.308 0.4597 1.5688 0.6062 31830TIP3 H250114 0.950 4.216 22.237 -2.0384 1.7423 -1.6583 31831TIP3 OH250115 8.926 3.595 0.783 0.6138 -0.4413 0.0145 31831TIP3 H150116 8.962 3.683 0.778 0.7967 -0.5415 -0.4979 31831TIP3 H250117 8.998 3.538 0.755 0.2109 -0.6781 -0.5723 31832TIP3 OH250118 8.218 3.096 22.271 -0.1468 0.2102 -0.6677 31832TIP3 H150119 8.137 3.120 22.226 -0.1110 1.1359 -0.2530 31832TIP3 H250120 8.282 3.159 22.240 0.5878 -0.8923 -1.4618 31833TIP3 OH250121 7.711 5.961 20.986 0.2743 -0.6057 -0.1396 31833TIP3 H150122 7.782 5.908 20.950 1.0259 -1.1199 1.9938 31833TIP3 H250123 7.755 6.024 21.044 -0.8647 0.3943 -0.3198 31834TIP3 OH250124 5.739 5.272 0.146 0.3652 0.0139 0.0555 31834TIP3 H150125 5.695 5.274 0.231 -0.1880 -0.1383 -0.2258 31834TIP3 H250126 5.826 5.235 0.165 -0.4531 -1.9081 0.2465 31835TIP3 OH250127 10.746 8.199 1.032 0.0500 -0.1779 -0.3111 31835TIP3 H150128 10.753 8.295 1.024 -0.4166 -0.0099 1.1311 31835TIP3 H250129 10.652 8.182 1.029 0.1655 -0.7661 -2.0006 31836TIP3 OH250130 9.018 9.116 1.408 0.0941 -0.2295 -0.3476 31836TIP3 H150131 8.978 9.137 1.323 -2.0256 -1.0115 0.4024 31836TIP3 H250132 8.947 9.129 1.471 1.5878 0.1619 1.3004 31837TIP3 OH250133 0.867 6.912 20.689 -0.2678 0.1183 0.6804 31837TIP3 H150134 0.791 6.856 20.676 2.2180 -3.4825 0.2166 31837TIP3 H250135 0.897 6.934 20.601 0.6292 -0.6460 0.7763 31838TIP3 OH250136 6.510 9.899 1.598 -0.8353 0.0270 0.4747 31838TIP3 H150137 6.552 9.972 1.551 1.3726 -1.2258 0.3452 31838TIP3 H250138 6.548 9.902 1.686 -1.7806 -0.1637 0.9054 31839TIP3 OH250139 11.002 9.765 3.004 -0.2786 -0.2501 -0.0910 31839TIP3 H150140 11.022 9.858 2.992 -1.6465 0.0723 -0.0037 31839TIP3 H250141 10.929 9.749 2.945 -0.2299 -1.2061 0.1049 31840TIP3 OH250142 11.435 11.260 -0.007 -0.2575 0.0374 -0.2784 31840TIP3 H150143 11.415 11.312 0.071 0.8638 -0.4747 0.3805 31840TIP3 H250144 11.401 11.173 0.012 -0.7816 0.1304 -0.7498 31841TIP3 OH250145 4.426 9.216 20.771 -0.2981 0.2317 -0.2088 31841TIP3 H150146 4.371 9.223 20.849 0.3674 -0.5714 0.3593 31841TIP3 H250147 4.511 9.250 20.799 -0.0098 -0.2133 -0.5269 31842TIP3 OH250148 2.127 10.204 21.496 0.3392 0.1169 0.1097 31842TIP3 H150149 2.103 10.129 21.441 -2.2912 0.4563 0.6458 31842TIP3 H250150 2.189 10.168 21.559 0.7747 -1.0902 -0.9572 31843TIP3 OH250151 2.915 8.450 1.818 -0.0457 0.7086 -0.2025 31843TIP3 H150152 2.910 8.491 1.905 -1.7507 1.0524 -0.4235 31843TIP3 H250153 2.826 8.419 1.801 0.2781 0.5762 -1.7972 31844TIP3 OH250154 6.974 1.406 0.069 -0.0092 0.1603 0.0506 31844TIP3 H150155 7.068 1.401 0.085 0.5497 0.7609 -2.5593 31844TIP3 H250156 6.961 1.365 -0.016 -2.3520 -1.1391 0.9378 31845TIP3 OH250157 1.722 5.510 0.759 0.0947 -0.4188 0.2407 31845TIP3 H150158 1.810 5.526 0.724 0.1164 0.1306 0.5400 31845TIP3 H250159 1.711 5.577 0.826 -0.2032 -1.0581 0.8368 31846TIP3 OH250160 2.097 2.853 20.419 0.1467 -0.2241 -0.4610 31846TIP3 H150161 2.135 2.939 20.436 -0.2157 -0.2920 0.8367 31846TIP3 H250162 2.149 2.793 20.474 -0.3699 -0.6444 -0.4275 31847TIP3 OH250163 8.697 2.542 0.241 -0.3587 -0.1820 0.5917 31847TIP3 H150164 8.753 2.619 0.247 0.2045 -0.6367 1.5209 31847TIP3 H250165 8.708 2.510 0.152 -0.2307 0.5412 0.3459 31848TIP3 OH250166 3.814 9.625 22.284 0.1490 0.3845 0.7601 31848TIP3 H150167 3.893 9.619 22.336 -0.3182 3.5189 2.0586 31848TIP3 H250168 3.844 9.654 22.197 0.5744 -0.8653 0.4670 31849TIP3 OH250169 3.638 2.243 1.406 0.3512 -0.4318 0.0783 31849TIP3 H150170 3.560 2.195 1.431 -0.0801 0.3098 0.1995 31849TIP3 H250171 3.636 2.247 1.311 0.1811 -0.3242 0.0862 31850TIP3 OH250172 10.999 3.552 21.212 0.0114 0.3296 0.0065 31850TIP3 H150173 11.090 3.541 21.183 -0.4426 -0.2711 -1.2877 31850TIP3 H250174 10.976 3.468 21.252 0.2470 0.7326 0.9973 31851TIP3 OH250175 3.620 10.633 1.789 -0.3810 0.1070 0.2852 31851TIP3 H150176 3.673 10.555 1.771 -1.5996 -0.7140 0.1580 31851TIP3 H250177 3.548 10.629 1.726 -0.9929 0.8133 0.9142 31852TIP3 OH250178 10.277 5.386 1.503 -0.0540 -0.4318 0.8837 31852TIP3 H150179 10.279 5.481 1.514 1.6457 -0.3841 0.3827 31852TIP3 H250180 10.353 5.366 1.447 -1.1149 -1.9528 -0.1038 31853TIP3 OH250181 4.592 10.613 1.251 -0.1661 -0.2423 -0.3563 31853TIP3 H150182 4.598 10.676 1.323 -0.4855 -0.7215 0.0974 31853TIP3 H250183 4.600 10.666 1.172 -1.5755 0.5157 -0.0183 31854TIP3 OH250184 1.938 8.077 19.574 0.2175 -0.2138 -0.1824 31854TIP3 H150185 2.029 8.107 19.574 0.4335 -0.8699 -0.3327 31854TIP3 H250186 1.943 7.983 19.590 -0.5483 0.0687 2.1904 31855TIP3 OH250187 8.472 10.708 1.164 -0.3593 -0.4594 -0.4018 31855TIP3 H150188 8.501 10.799 1.166 1.5842 -1.0406 -0.3220 31855TIP3 H250189 8.550 10.658 1.140 -0.6186 -2.4038 2.2920 31856TIP3 OH250190 3.976 10.229 0.257 0.0936 -0.7798 -0.1703 31856TIP3 H150191 3.899 10.184 0.293 0.3780 -1.7461 -0.7408 31856TIP3 H250192 3.956 10.322 0.268 -0.3782 -1.0293 1.3122 31857TIP3 OH250193 6.620 9.836 20.584 0.1545 -0.1218 0.5295 31857TIP3 H150194 6.693 9.846 20.645 -0.3077 2.2843 0.7810 31857TIP3 H250195 6.617 9.919 20.536 -0.2710 -1.4632 -1.9380 31858TIP3 OH250196 4.512 9.662 20.341 0.2753 0.0207 -0.5732 31858TIP3 H150197 4.565 9.626 20.412 -1.2900 -0.2344 0.5111 31858TIP3 H250198 4.427 9.620 20.350 -0.3680 0.9732 -1.7909 31859TIP3 OH250199 11.076 6.019 1.343 0.3340 0.0402 -0.2346 31859TIP3 H150200 11.150 6.055 1.295 -0.2269 -0.6121 -1.6315 31859TIP3 H250201 11.071 5.928 1.316 0.8021 -0.7377 2.0982 31860TIP3 OH250202 4.654 6.679 21.971 0.7423 0.0165 -0.1586 31860TIP3 H150203 4.698 6.614 21.918 0.1131 -0.4143 -0.1589 31860TIP3 H250204 4.605 6.629 22.036 -1.8856 0.3244 -1.7798 31861TIP3 OH250205 2.494 6.209 2.798 -0.1603 0.1848 -0.3588 31861TIP3 H150206 2.475 6.291 2.754 -0.1541 1.2643 1.5235 31861TIP3 H250207 2.566 6.171 2.748 1.4901 2.5336 0.0647 31862TIP3 OH250208 3.472 9.933 19.771 -0.0236 0.3665 0.3098 31862TIP3 H150209 3.495 9.927 19.863 -0.8229 2.4533 0.7254 31862TIP3 H250210 3.509 10.017 19.743 0.7005 -0.4958 -1.4491 31863TIP3 OH250211 7.211 0.607 1.844 -0.2879 -0.0151 0.4608 31863TIP3 H150212 7.134 0.595 1.900 -2.2080 0.8609 -1.8488 31863TIP3 H250213 7.202 0.542 1.775 1.1352 0.0413 0.1851 31864TIP3 OH250214 5.899 1.764 22.262 -0.1751 0.3961 0.1872 31864TIP3 H150215 5.965 1.800 22.320 -0.5680 2.0768 -0.3678 31864TIP3 H250216 5.823 1.747 22.318 0.2381 -0.2028 0.5701 31865TIP3 OH250217 9.846 4.018 21.444 0.1041 -0.3030 -0.3243 31865TIP3 H150218 9.893 3.991 21.523 1.5688 0.0164 -1.0356 31865TIP3 H250219 9.795 4.094 21.472 -0.1372 -0.7625 0.5239 31866TIP3 OH250220 10.891 3.105 3.201 -0.0099 0.2164 -0.0509 31866TIP3 H150221 10.875 3.055 3.281 0.5715 2.1485 1.3591 31866TIP3 H250222 10.815 3.087 3.146 -1.3704 0.2815 1.7184 31867TIP3 OH250223 11.340 9.624 0.236 0.3168 0.3259 0.0806 31867TIP3 H150224 11.265 9.614 0.296 -0.6863 2.7712 -0.6289 31867TIP3 H250225 11.417 9.618 0.292 -0.5089 0.0076 1.2092 31868TIP3 OH250226 11.408 0.267 22.153 -0.2733 -0.1086 -0.3924 31868TIP3 H150227 11.378 0.329 22.220 0.1759 0.2160 -0.4930 31868TIP3 H250228 11.391 0.311 22.070 -1.9997 -1.0050 -0.5800 31869TIP3 OH250229 8.913 7.331 1.562 0.3608 0.3825 0.3928 31869TIP3 H150230 8.907 7.384 1.642 2.1377 -0.3564 1.0809 31869TIP3 H250231 8.849 7.261 1.575 -3.0850 2.9537 -1.1594 31870TIP3 OH250232 8.446 10.374 0.518 -0.2338 -0.2085 0.0649 31870TIP3 H150233 8.475 10.346 0.604 0.3988 -0.0626 -0.1008 31870TIP3 H250234 8.382 10.443 0.536 0.7484 0.6395 0.4072 31871TIP3 OH250235 7.435 6.711 0.890 0.1326 0.2411 -0.0526 31871TIP3 H150236 7.365 6.688 0.829 -0.0129 -1.9066 0.8348 31871TIP3 H250237 7.399 6.691 0.977 1.7577 -0.7706 0.4300 31872TIP3 OH250238 4.914 1.717 1.679 -0.4925 0.1616 0.5638 31872TIP3 H150239 4.989 1.658 1.670 -0.5621 0.2030 -0.4347 31872TIP3 H250240 4.905 1.731 1.773 1.1859 0.7030 0.6831 31873TIP3 OH250241 0.991 1.424 0.772 0.0926 0.3748 -0.1960 31873TIP3 H150242 0.917 1.410 0.832 -0.5239 0.7144 -0.8576 31873TIP3 H250243 0.972 1.508 0.731 0.9190 0.5220 -0.2888 31874TIP3 OH250244 9.070 10.887 0.895 -0.4027 -0.3081 0.8325 31874TIP3 H150245 9.131 10.952 0.862 0.5055 -0.9996 1.1072 31874TIP3 H250246 9.003 10.878 0.827 1.2210 -1.4487 -0.6879 31875TIP3 OH250247 4.323 5.939 0.511 0.3424 -0.4804 0.4941 31875TIP3 H150248 4.391 5.883 0.549 0.2949 0.2650 1.7295 31875TIP3 H250249 4.340 6.026 0.548 -1.9224 -0.4866 1.7503 31876TIP3 OH250250 7.506 6.653 22.543 0.1579 -0.1451 -0.3517 31876TIP3 H150251 7.588 6.604 22.549 -0.5534 -1.2377 0.6420 31876TIP3 H250252 7.468 6.626 22.459 0.0253 -0.8938 -0.0532 31877TIP3 OH250253 6.103 1.746 1.930 0.2212 0.0173 -0.2291 31877TIP3 H150254 6.035 1.790 1.982 0.7010 1.3976 -0.7489 31877TIP3 H250255 6.149 1.692 1.994 -0.3589 0.2816 0.4318 31878TIP3 OH250256 9.769 5.493 1.580 -0.2150 -0.0319 -0.1502 31878TIP3 H150257 9.851 5.541 1.595 1.2891 -2.1548 -1.0966 31878TIP3 H250258 9.782 5.449 1.497 -0.7598 -3.3833 1.3796 31879TIP3 OH250259 8.639 6.688 0.203 -0.1592 -0.3318 -0.3377 31879TIP3 H150260 8.607 6.740 0.130 1.9284 2.7911 0.7919 31879TIP3 H250261 8.704 6.629 0.164 1.1296 1.4772 -1.0764 31880TIP3 OH250262 0.605 8.431 1.902 0.3353 -0.3267 -0.7885 31880TIP3 H150263 0.597 8.416 1.808 0.4599 2.5374 -1.3178 31880TIP3 H250264 0.692 8.470 1.913 0.5994 -1.2271 0.6555 31881TIP3 OH250265 7.185 4.424 22.421 0.0071 0.0785 -0.1397 31881TIP3 H150266 7.096 4.432 22.387 0.1526 0.5829 -0.4065 31881TIP3 H250267 7.221 4.512 22.417 -0.5708 0.5829 3.1203 31882TIP3 OH250268 6.012 11.037 0.092 -0.4914 -0.1300 0.0222 31882TIP3 H150269 6.043 10.947 0.080 -1.2665 -0.3516 -0.4085 31882TIP3 H250270 5.916 11.029 0.097 -0.7573 0.8611 -2.1927 31883TIP3 OH250271 7.971 9.047 2.170 -0.3535 -0.1284 0.1281 31883TIP3 H150272 8.034 9.068 2.102 0.8393 -0.7483 0.9984 31883TIP3 H250273 7.986 9.112 2.238 -0.6140 -0.3046 0.3574 31884TIP3 OH250274 4.431 1.142 1.598 -0.3364 0.2002 -0.5560 31884TIP3 H150275 4.447 1.173 1.687 0.2213 -0.2746 -0.4804 31884TIP3 H250276 4.373 1.208 1.559 0.0001 0.7900 -0.0759 31885TIP3 OH250277 2.606 11.458 1.469 -0.3162 0.5381 -0.3249 31885TIP3 H150278 2.629 11.373 1.432 0.2844 0.2930 0.5847 31885TIP3 H250279 2.667 11.519 1.428 1.2496 0.0727 1.1627 31886TIP3 OH250280 11.521 8.620 21.009 0.4581 -0.1229 -0.5017 31886TIP3 H150281 11.609 8.624 21.047 0.6381 -3.8418 -0.1549 31886TIP3 H250282 11.530 8.558 20.936 -2.1065 -1.9316 0.5727 31887TIP3 OH250283 6.406 4.425 21.860 -0.5902 0.3431 0.0432 31887TIP3 H150284 6.318 4.439 21.896 -1.3697 2.9079 -2.5021 31887TIP3 H250285 6.438 4.513 21.839 2.4742 -0.5520 0.5085 31888TIP3 OH250286 2.894 7.435 0.831 -0.7905 0.5788 0.2156 31888TIP3 H150287 2.904 7.342 0.847 1.1047 0.9387 1.6029 31888TIP3 H250288 2.813 7.459 0.875 1.3067 0.4331 4.7295 31889TIP3 OH250289 7.089 4.295 1.709 -0.2359 0.2459 0.0970 31889TIP3 H150290 7.015 4.344 1.672 1.5807 1.0822 -2.7679 31889TIP3 H250291 7.157 4.300 1.642 1.7466 -2.2217 1.7259 31890TIP3 OH250292 6.111 11.284 21.430 0.3107 -0.3601 -0.2439 31890TIP3 H150293 6.098 11.328 21.514 -0.2025 -1.0011 0.0292 31890TIP3 H250294 6.040 11.220 21.426 0.9566 -1.0655 -0.6797 31891TIP3 OH250295 9.695 10.224 19.782 0.6470 0.0612 -0.0333 31891TIP3 H150296 9.737 10.228 19.868 0.3952 0.2002 0.0842 31891TIP3 H250297 9.605 10.252 19.798 0.9376 1.4029 -0.5758 31892TIP3 OH250298 7.533 7.524 20.545 -0.6002 -0.0856 -0.0331 31892TIP3 H150299 7.440 7.547 20.537 0.3321 4.0827 -0.9634 31892TIP3 H250300 7.563 7.516 20.455 0.2646 -0.0402 0.2494 31893TIP3 OH250301 1.142 4.433 20.825 -0.3783 0.7615 -0.4293 31893TIP3 H150302 1.085 4.506 20.800 1.6436 3.0970 1.2454 31893TIP3 H250303 1.231 4.466 20.810 0.7214 -0.0963 3.2745 31894TIP3 OH250304 7.610 4.021 20.302 -0.3735 -0.2878 -0.3164 31894TIP3 H150305 7.515 4.024 20.309 -0.4993 -2.4144 -0.3003 31894TIP3 H250306 7.632 3.928 20.314 1.9094 0.4210 1.9422 31895TIP3 OH250307 4.293 11.441 1.630 -0.4680 -0.3624 0.0147 31895TIP3 H150308 4.204 11.431 1.662 -0.2215 0.2679 0.9339 31895TIP3 H250309 4.348 11.421 1.705 0.1280 0.6792 -0.1262 31896TIP3 OH250310 2.974 8.799 0.464 -0.4529 -0.2110 0.1198 31896TIP3 H150311 3.033 8.724 0.462 0.4204 0.4178 0.9853 31896TIP3 H250312 2.888 8.763 0.442 0.2603 -1.1262 -1.3153 31897TIP3 OH250313 7.739 10.161 2.835 -0.4807 -0.4740 -0.3169 31897TIP3 H150314 7.817 10.107 2.847 -0.4199 -0.3602 -0.1977 31897TIP3 H250315 7.667 10.106 2.868 -0.4064 -0.4442 -0.1064 31898TIP3 OH250316 8.528 10.404 2.353 0.2684 0.1119 0.1776 31898TIP3 H150317 8.475 10.348 2.409 -0.4928 1.2055 0.5760 31898TIP3 H250318 8.612 10.410 2.397 0.2477 -0.4393 0.3001 31899TIP3 OH250319 8.488 2.831 1.360 0.2999 -0.4988 0.2418 31899TIP3 H150320 8.477 2.906 1.302 0.5706 -0.1019 0.6924 31899TIP3 H250321 8.524 2.763 1.304 -1.5456 -0.8591 -0.5619 31900TIP3 OH250322 9.550 4.904 0.098 0.5046 -0.0604 0.0113 31900TIP3 H150323 9.466 4.887 0.056 0.4618 0.6911 -0.2206 31900TIP3 H250324 9.538 4.987 0.144 0.8655 -0.3621 0.6690 31901TIP3 OH250325 0.993 4.058 0.077 -0.5972 0.5830 -0.0507 31901TIP3 H150326 1.062 4.043 0.141 -0.4958 -0.5572 -0.4166 31901TIP3 H250327 1.031 4.120 0.014 -0.6222 1.5317 0.8440 31902TIP3 OH250328 8.180 4.599 3.081 -0.3290 0.1394 -0.9593 31902TIP3 H150329 8.217 4.642 3.004 0.4076 0.6842 -0.3188 31902TIP3 H250330 8.247 4.608 3.148 -1.4364 0.7382 0.1054 31903TIP3 OH250331 2.075 10.907 20.614 -0.1796 -0.4165 0.3965 31903TIP3 H150332 2.034 10.909 20.700 -0.9836 -0.3377 0.0264 31903TIP3 H250333 2.006 10.875 20.555 -0.7678 2.6513 -0.7784 31904TIP3 OH250334 9.373 5.406 0.280 0.9950 0.3202 0.1541 31904TIP3 H150335 9.295 5.453 0.250 0.3531 -1.3219 -0.9388 31904TIP3 H250336 9.347 5.368 0.364 -0.0042 -1.4808 -0.8947 31905TIP3 OH250337 5.447 1.634 20.258 0.4045 -0.7045 0.6048 31905TIP3 H150338 5.525 1.623 20.204 1.7739 -1.1875 2.5775 31905TIP3 H250339 5.384 1.570 20.222 1.4011 -1.2707 -0.1774 31906TIP3 OH250340 9.944 10.462 20.649 -0.2082 -0.3811 -0.1423 31906TIP3 H150341 9.976 10.471 20.560 1.0121 -3.8956 -0.2093 31906TIP3 H250342 9.849 10.455 20.640 -0.3833 1.9983 -0.7914 31907TIP3 OH250343 4.431 1.277 0.293 -0.6105 -0.0413 0.5249 31907TIP3 H150344 4.420 1.320 0.377 0.7792 0.1294 0.6302 31907TIP3 H250345 4.341 1.266 0.260 -1.1331 0.3917 1.7544 31908TIP3 OH250346 11.228 5.704 2.162 -0.0559 -0.2118 0.2371 31908TIP3 H150347 11.229 5.619 2.117 0.4723 0.6093 -1.3748 31908TIP3 H250348 11.267 5.685 2.248 3.1589 -1.0855 -1.2291 31909TIP3 OH250349 1.444 0.008 4.009 -0.9071 0.1324 -0.1446 31909TIP3 H150350 1.533 0.045 4.012 -1.1468 0.9685 -1.8392 31909TIP3 H250351 1.397 0.053 4.079 -0.2290 0.3518 0.1786 31910TIP3 OH250352 0.640 10.288 1.050 0.6985 0.2990 0.4432 31910TIP3 H150353 0.614 10.319 1.136 1.2442 0.6793 0.4722 31910TIP3 H250354 0.672 10.366 1.004 3.4158 -0.3792 1.0041 31911TIP3 OH250355 1.472 8.587 20.054 -0.4628 -0.1567 -0.3319 31911TIP3 H150356 1.384 8.620 20.073 -0.7279 -1.0154 -0.0639 31911TIP3 H250357 1.516 8.585 20.139 -1.2428 -2.7849 0.1048 31912TIP3 OH250358 1.281 9.696 21.196 0.1868 -0.2599 -1.0957 31912TIP3 H150359 1.211 9.668 21.255 0.8766 -0.1314 -0.1868 31912TIP3 H250360 1.324 9.614 21.170 0.3350 -0.2701 -0.8267 31913TIP3 OH250361 1.411 5.169 2.096 -0.5302 -0.0098 -0.3403 31913TIP3 H150362 1.397 5.225 2.172 -1.5276 -0.9707 0.2165 31913TIP3 H250363 1.471 5.101 2.125 0.5485 0.6374 -0.9689 31914TIP3 OH250364 0.403 7.370 20.579 0.1648 0.0521 0.2605 31914TIP3 H150365 0.426 7.352 20.670 0.1180 0.7809 0.4195 31914TIP3 H250366 0.349 7.296 20.553 -2.4525 1.2933 1.7907 31915TIP3 OH250367 10.463 11.568 21.130 -0.3059 0.2085 -0.4955 31915TIP3 H150368 10.509 11.511 21.069 2.5675 -0.9754 2.4359 31915TIP3 H250369 10.387 11.517 21.158 1.0180 -1.3637 0.4326 31916TIP3 OH250370 10.346 10.218 1.141 0.0146 0.3065 0.5116 31916TIP3 H150371 10.343 10.145 1.080 -0.3497 -0.5651 1.5380 31916TIP3 H250372 10.270 10.272 1.118 -0.3145 -0.1947 0.4073 31917TIP3 OH250373 4.541 6.366 1.861 -0.3921 0.1800 0.3535 31917TIP3 H150374 4.462 6.315 1.849 -0.7535 0.5879 0.9824 31917TIP3 H250375 4.510 6.455 1.879 0.2112 0.3880 0.3961 31918TIP3 OH250376 5.444 6.265 4.969 -0.5275 0.3667 0.4997 31918TIP3 H150377 5.415 6.187 4.922 -0.2029 -0.1281 1.0859 31918TIP3 H250378 5.372 6.327 4.963 -0.3366 0.4660 -0.9645 31919TIP3 OH250379 4.517 7.540 2.236 -0.1132 -0.2895 0.3813 31919TIP3 H150380 4.481 7.479 2.171 -0.8265 0.6028 -0.0881 31919TIP3 H250381 4.612 7.527 2.231 -0.2675 -1.5177 0.4572 31920TIP3 OH250382 7.107 2.687 2.181 -0.2989 -0.5027 -0.1093 31920TIP3 H150383 7.167 2.761 2.179 0.8462 -1.3689 0.6912 31920TIP3 H250384 7.028 2.718 2.137 0.8359 0.5707 -1.4537 31921TIP3 OH250385 4.874 1.266 0.064 -0.1123 -0.1281 0.2567 31921TIP3 H150386 4.860 1.215 -0.016 1.2102 -0.9883 0.5406 31921TIP3 H250387 4.953 1.228 0.103 0.3985 1.5406 0.9567 31922TIP3 OH250388 9.037 11.560 1.598 -0.1998 0.1490 0.1771 31922TIP3 H150389 8.951 11.533 1.567 -0.0019 -0.3304 0.0503 31922TIP3 H250390 9.062 11.632 1.540 -0.9088 0.9163 0.7850 31923TIP3 OH250391 6.200 3.700 19.815 -0.5839 0.2618 0.5702 31923TIP3 H150392 6.116 3.653 19.818 -0.4057 -0.2958 -1.6245 31923TIP3 H250393 6.199 3.745 19.731 0.7536 1.3788 1.1236 31924TIP3 OH250394 8.725 7.110 19.979 0.2719 0.4463 -0.0763 31924TIP3 H150395 8.815 7.133 20.004 -0.1367 1.6076 0.4169 31924TIP3 H250396 8.670 7.161 20.039 -0.7265 0.4520 -0.9613 31925TIP3 OH250397 10.313 11.524 3.494 0.5164 0.0987 -0.1663 31925TIP3 H150398 10.345 11.464 3.561 1.2135 -0.0635 -0.6331 31925TIP3 H250399 10.393 11.562 3.457 0.1886 -0.5332 -1.5661 31926TIP3 OH250400 1.906 11.559 0.469 -0.0020 0.7032 0.0369 31926TIP3 H150401 1.827 11.553 0.414 0.9037 1.8436 -1.4633 31926TIP3 H250402 1.978 11.566 0.406 1.4775 -1.5414 1.3435 31927TIP3 OH250403 5.582 10.441 18.553 -0.2525 0.6303 -0.1680 31927TIP3 H150404 5.531 10.485 18.485 -0.8517 0.9365 0.4738 31927TIP3 H250405 5.613 10.361 18.511 0.1538 1.2457 -1.0932 31928TIP3 OH250406 3.703 1.149 1.674 0.2465 -0.1326 0.2379 31928TIP3 H150407 3.710 1.059 1.707 3.2788 0.0444 0.3458 31928TIP3 H250408 3.778 1.159 1.615 -0.7493 1.9463 -0.7843 31929TIP3 OH250409 6.444 0.987 0.490 -0.0441 -0.9414 0.0146 31929TIP3 H150410 6.499 0.934 0.548 0.4086 -0.3757 0.1001 31929TIP3 H250411 6.505 1.030 0.431 -0.4029 -0.4030 0.0326 31930TIP3 OH250412 5.728 7.505 20.942 0.8406 0.2444 0.0771 31930TIP3 H150413 5.717 7.475 20.852 2.2730 0.9561 -0.3685 31930TIP3 H250414 5.817 7.541 20.945 1.6055 -1.5658 2.3103 31931TIP3 OH250415 3.588 5.745 21.833 0.1886 -0.1844 0.4515 31931TIP3 H150416 3.538 5.669 21.804 3.3973 -2.1312 -0.4666 31931TIP3 H250417 3.521 5.812 21.850 -2.6002 -2.2234 -1.4771 31932TIP3 OH250418 5.621 7.610 3.259 0.3534 0.9954 -0.5722 31932TIP3 H150419 5.526 7.621 3.258 0.2164 0.2757 0.8808 31932TIP3 H250420 5.654 7.692 3.295 0.1354 0.6947 0.3653 31933TIP3 OH250421 1.958 7.764 20.145 0.2230 0.0934 -0.1105 31933TIP3 H150422 1.902 7.706 20.094 -1.1418 0.5030 0.8633 31933TIP3 H250423 2.043 7.759 20.102 -0.3179 -1.2512 -1.0949 31934TIP3 OH250424 5.277 1.821 20.407 0.1377 0.1939 0.5296 31934TIP3 H150425 5.339 1.751 20.385 1.0277 0.6248 1.5576 31934TIP3 H250426 5.243 1.796 20.493 0.1805 0.8238 0.7303 31935TIP3 OH250427 1.058 9.712 20.969 -0.4952 -0.4081 -0.6372 31935TIP3 H150428 1.090 9.795 20.932 -1.3312 -0.1398 -0.7781 31935TIP3 H250429 1.135 9.674 21.012 0.3954 -0.4947 -2.2250 31936TIP3 OH250430 10.182 1.139 1.380 -0.1629 0.1945 0.1664 31936TIP3 H150431 10.193 1.091 1.298 2.0388 0.9823 -0.0733 31936TIP3 H250432 10.087 1.150 1.389 -0.5113 -0.7894 -1.7348 31937TIP3 OH250433 11.128 10.859 20.139 0.0423 -0.7259 -0.2438 31937TIP3 H150434 11.041 10.897 20.150 -0.0524 -1.3680 1.7567 31937TIP3 H250435 11.133 10.834 20.047 -0.6890 2.0886 -1.1299 31938TIP3 OH250436 3.517 2.263 0.748 -0.1313 0.2955 0.0044 31938TIP3 H150437 3.438 2.209 0.746 -0.4382 0.7458 -0.2557 31938TIP3 H250438 3.537 2.281 0.657 -0.4238 1.1752 0.1045 31939TIP3 OH250439 6.792 10.013 21.577 -0.3668 0.5708 -0.2967 31939TIP3 H150440 6.767 10.101 21.549 0.3668 0.8025 -0.2485 31939TIP3 H250441 6.770 10.010 21.670 1.2848 1.3663 0.1628 31940TIP3 OH250442 8.021 9.142 19.931 0.0409 -0.1787 0.6027 31940TIP3 H150443 7.993 9.060 19.972 -1.6943 -2.0467 -3.7924 31940TIP3 H250444 8.065 9.115 19.850 1.2786 3.2434 -0.0126 31941TIP3 OH250445 4.623 8.535 20.263 0.1368 0.1011 0.7596 31941TIP3 H150446 4.545 8.516 20.314 -1.6061 1.5773 -1.1958 31941TIP3 H250447 4.628 8.464 20.199 -0.7517 0.9827 -0.3270 31942TIP3 OH250448 10.498 0.550 21.245 -0.1912 -0.4684 0.5520 31942TIP3 H150449 10.468 0.599 21.169 1.2712 -2.1192 -1.1917 31942TIP3 H250450 10.558 0.609 21.290 1.0090 -0.3652 -1.1090 31943TIP3 OH250451 6.809 5.025 0.052 -0.1584 -0.5116 -0.1187 31943TIP3 H150452 6.817 4.947 0.107 2.3772 -0.1658 0.1371 31943TIP3 H250453 6.898 5.062 0.049 -0.8363 1.1955 -1.9561 31944TIP3 OH250454 3.781 9.310 3.070 -0.0640 0.3595 -0.2025 31944TIP3 H150455 3.853 9.266 3.116 0.2170 0.3120 -0.6843 31944TIP3 H250456 3.702 9.269 3.105 0.1814 -0.2639 -0.3625 31945TIP3 OH250457 10.107 9.480 22.215 -0.0959 0.0716 -0.1073 31945TIP3 H150458 10.117 9.457 22.122 0.2531 -1.4527 0.2785 31945TIP3 H250459 10.055 9.409 22.252 0.7186 0.0667 1.0936 31946TIP3 OH250460 4.266 2.705 19.664 -0.0417 0.0552 0.2843 31946TIP3 H150461 4.203 2.647 19.622 -1.8751 1.0084 1.5804 31946TIP3 H250462 4.351 2.663 19.651 -1.0926 -1.9413 -0.4048 31947TIP3 OH250463 10.466 3.013 1.463 0.6036 -0.0681 0.1740 31947TIP3 H150464 10.516 3.082 1.506 0.7357 -1.4258 2.3724 31947TIP3 H250465 10.529 2.942 1.451 0.0273 -0.5148 -0.2797 31948TIP3 OH250466 9.605 0.943 1.088 -0.1864 0.2396 0.1627 31948TIP3 H150467 9.639 0.854 1.084 -0.3754 0.0601 1.7633 31948TIP3 H250468 9.607 0.974 0.998 -0.4114 -1.4862 -0.4641 31949TIP3 OH250469 7.606 4.512 21.649 -0.0371 0.7219 -0.1843 31949TIP3 H150470 7.562 4.591 21.680 1.5903 1.0221 1.5364 31949TIP3 H250471 7.628 4.464 21.729 -0.4284 -1.1870 -1.1681 31950TIP3 OH250472 1.983 8.384 21.582 -0.0904 -0.5029 -0.0923 31950TIP3 H150473 1.955 8.470 21.550 -0.4563 -1.0537 -1.2764 31950TIP3 H250474 1.924 8.322 21.540 1.6962 -1.5415 -1.1636 31951TIP3 OH250475 1.624 8.673 1.557 -0.4374 -0.0750 0.0437 31951TIP3 H150476 1.713 8.654 1.587 -1.1834 -1.7138 1.4143 31951TIP3 H250477 1.622 8.768 1.543 2.1177 -0.2408 -2.1809 31952TIP3 OH250478 6.953 9.175 3.481 -0.3958 -0.7272 0.3424 31952TIP3 H150479 6.987 9.129 3.404 -1.1633 -0.1060 -0.3850 31952TIP3 H250480 6.864 9.201 3.456 -0.0897 0.8911 0.8394 31953TIP3 OH250481 1.662 0.373 21.714 0.7888 0.2933 -0.3344 31953TIP3 H150482 1.753 0.400 21.726 0.6464 0.1294 1.3502 31953TIP3 H250483 1.640 0.325 21.794 -1.0439 1.0891 -0.3083 31954TIP3 OH250484 6.103 4.502 1.942 -0.5832 -0.6147 0.8854 31954TIP3 H150485 6.028 4.460 1.985 0.3342 -2.6941 0.5913 31954TIP3 H250486 6.074 4.591 1.925 -3.2371 -1.4895 0.2433 31955TIP3 OH250487 4.032 9.786 19.584 -0.1831 0.0627 -0.1167 31955TIP3 H150488 4.070 9.718 19.641 -1.0940 -0.7438 -0.4485 31955TIP3 H250489 3.977 9.837 19.643 -1.2412 -0.8614 -0.2630 31956TIP3 OH250490 6.393 3.339 3.262 -0.3754 -0.9224 0.0019 31956TIP3 H150491 6.423 3.405 3.200 1.7259 -0.7390 1.1151 31956TIP3 H250492 6.299 3.334 3.248 -0.3712 1.1499 -1.2222 31957TIP3 OH250493 3.428 9.881 20.470 -0.0839 0.4886 0.1015 31957TIP3 H150494 3.369 9.843 20.535 -1.6276 1.2410 -0.8044 31957TIP3 H250495 3.396 9.848 20.386 1.5653 -0.0672 -0.3325 31958TIP3 OH250496 10.070 1.537 20.252 -0.6650 0.3885 0.4817 31958TIP3 H150497 10.026 1.470 20.304 -0.3776 0.2823 0.5946 31958TIP3 H250498 10.001 1.596 20.225 -1.3139 -1.1969 -1.5671 31959TIP3 OH250499 9.189 6.556 21.114 -0.1038 0.0342 0.6021 31959TIP3 H150500 9.283 6.558 21.130 0.7648 1.3304 -3.5808 31959TIP3 H250501 9.178 6.498 21.038 -2.5290 0.8303 0.2614 31960TIP3 OH250502 8.007 4.246 20.135 -0.1514 0.8541 -0.6318 31960TIP3 H150503 7.957 4.225 20.214 -0.2237 0.2902 -0.8287 31960TIP3 H250504 8.093 4.204 20.149 -0.8134 -0.9605 -1.7104 31961TIP3 OH250505 4.889 2.219 2.166 -0.5430 0.1346 0.4793 31961TIP3 H150506 4.924 2.130 2.160 0.2938 0.4765 0.1132 31961TIP3 H250507 4.964 2.276 2.149 -1.0823 0.9146 0.6326 31962TIP3 OH250508 1.414 7.447 21.234 0.4816 0.0793 -0.8984 31962TIP3 H150509 1.382 7.359 21.251 -1.6647 0.9822 0.0276 31962TIP3 H250510 1.358 7.480 21.164 1.0072 0.8665 -0.9624 31963TIP3 OH250511 8.911 7.579 0.479 0.2535 -0.2747 -0.2781 31963TIP3 H150512 8.978 7.591 0.546 1.8586 -0.5162 -1.7488 31963TIP3 H250513 8.918 7.658 0.424 -1.4009 0.1780 0.0917 31964TIP3 OH250514 2.150 4.746 19.771 0.4367 0.2672 -0.5254 31964TIP3 H150515 2.158 4.673 19.709 2.3432 0.6164 -0.7470 31964TIP3 H250516 2.116 4.818 19.718 0.6450 0.1568 -0.8144 31965TIP3 OH250517 6.113 0.773 3.702 0.7805 0.1471 -0.0669 31965TIP3 H150518 6.139 0.753 3.792 2.3144 1.4836 -0.1632 31965TIP3 H250519 6.193 0.806 3.661 -0.2677 1.0952 -1.4538 31966TIP3 OH250520 0.738 3.623 0.568 0.0415 0.7004 0.0418 31966TIP3 H150521 0.645 3.645 0.557 -0.0790 -0.5968 -2.3237 31966TIP3 H250522 0.737 3.545 0.623 -0.4583 -0.2484 -1.2474 31967TIP3 OH250523 8.908 0.022 20.981 0.0847 0.3878 -0.2640 31967TIP3 H150524 8.818 0.045 20.959 0.0236 2.2119 1.5564 31967TIP3 H250525 8.962 0.081 20.929 0.0827 1.4864 0.9273 31968TIP3 OH250526 7.446 1.886 2.003 0.1177 -0.2459 -0.2608 31968TIP3 H150527 7.388 1.917 2.073 0.7671 -1.1610 0.7128 31968TIP3 H250528 7.534 1.903 2.036 0.4394 -1.2076 -0.6025 31969TIP3 OH250529 6.160 6.839 22.352 -0.2443 0.1900 0.0466 31969TIP3 H150530 6.070 6.828 22.320 -0.2124 1.4111 -0.5267 31969TIP3 H250531 6.213 6.785 22.294 -0.6724 -1.2132 0.9062 31970TIP3 OH250532 10.680 6.239 0.770 -0.0089 0.4509 0.2468 31970TIP3 H150533 10.615 6.248 0.700 0.2045 0.3549 0.0343 31970TIP3 H250534 10.740 6.172 0.738 0.6705 1.1333 0.0704 31971TIP3 OH250535 0.291 7.077 1.847 -0.2218 -0.1321 -0.0398 31971TIP3 H150536 0.231 7.003 1.857 -1.7610 1.1307 0.5942 31971TIP3 H250537 0.283 7.125 1.929 1.6890 0.1145 0.0574 31972TIP3 OH250538 6.865 3.851 20.679 -0.0646 0.2345 -0.1813 31972TIP3 H150539 6.842 3.760 20.660 0.2525 -0.1235 1.0537 31972TIP3 H250540 6.913 3.847 20.761 0.0999 1.5082 -0.1954 31973TIP3 OH250541 4.447 9.107 22.172 0.3122 0.1946 0.3429 31973TIP3 H150542 4.535 9.073 22.191 0.5903 0.4042 -0.5073 31973TIP3 H250543 4.456 9.150 22.087 0.1095 2.8441 1.5549 31974TIP3 OH250544 7.527 2.286 2.598 -0.1394 -0.1272 -0.1884 31974TIP3 H150545 7.553 2.214 2.540 1.8022 1.5041 -1.4925 31974TIP3 H250546 7.500 2.356 2.538 -2.1507 0.2125 1.0391 31975TIP3 OH250547 6.502 8.118 0.372 0.6874 -0.0440 -0.1951 31975TIP3 H150548 6.409 8.120 0.396 0.7329 -0.8796 0.0802 31975TIP3 H250549 6.507 8.170 0.292 0.2802 1.5740 0.7784 31976TIP3 OH250550 4.514 10.530 3.380 0.7462 -0.1912 0.4426 31976TIP3 H150551 4.548 10.574 3.303 -3.6121 -0.7092 -2.0876 31976TIP3 H250552 4.475 10.600 3.432 2.3259 -0.0469 1.5173 31977TIP3 OH250553 4.422 10.508 0.882 0.0893 0.8821 -0.1623 31977TIP3 H150554 4.428 10.603 0.896 -2.0795 0.8322 1.8203 31977TIP3 H250555 4.367 10.499 0.804 0.0263 1.2791 -0.1662 31978TIP3 OH250556 6.456 7.686 3.127 0.3716 0.3736 0.2829 31978TIP3 H150557 6.507 7.733 3.193 1.2863 1.6173 -1.2425 31978TIP3 H250558 6.365 7.703 3.151 0.6818 0.6341 1.3294 31979TIP3 OH250559 10.579 7.481 21.200 -0.1326 -0.2822 -0.8278 31979TIP3 H150560 10.493 7.453 21.233 0.1743 -0.3245 -0.0397 31979TIP3 H250561 10.613 7.405 21.153 -0.3100 -0.4317 -0.7139 31980TIP3 OH250562 4.931 1.113 19.711 0.3054 0.2139 0.3246 31980TIP3 H150563 4.887 1.171 19.648 -3.8373 -0.2137 2.4357 31980TIP3 H250564 4.947 1.169 19.787 1.7450 -0.1296 0.2848 31981TIP3 OH250565 7.826 7.707 3.306 -0.5513 -0.2153 -0.0266 31981TIP3 H150566 7.735 7.739 3.303 -0.8846 -0.9405 1.4943 31981TIP3 H250567 7.821 7.618 3.271 -0.6296 -0.6445 1.0473 31982TIP3 OH250568 8.479 1.667 3.114 -0.6935 0.1800 -0.0194 31982TIP3 H150569 8.569 1.634 3.120 -1.0555 -0.7921 0.2286 31982TIP3 H250570 8.430 1.594 3.076 -1.3900 0.6929 -0.1132 31983TIP3 OH250571 0.257 7.783 19.861 0.2617 -0.1972 0.1268 31983TIP3 H150572 0.309 7.851 19.819 -1.1406 0.3939 -0.7177 31983TIP3 H250573 0.304 7.763 19.941 2.4779 -0.6234 -1.2022 31984TIP3 OH250574 9.864 4.955 0.621 -0.4239 -0.0516 0.1487 31984TIP3 H150575 9.856 5.031 0.564 1.5863 -0.3200 -0.5910 31984TIP3 H250576 9.902 4.989 0.702 2.1543 -0.4356 -0.8163 31985TIP3 OH250577 10.739 5.851 19.234 -0.1133 0.0283 -0.1006 31985TIP3 H150578 10.814 5.834 19.178 -1.4765 -0.7661 -1.7474 31985TIP3 H250579 10.773 5.910 19.302 2.4541 -1.8304 0.3622 31986TIP3 OH250580 0.135 8.311 19.452 -0.2017 0.8511 -0.0925 31986TIP3 H150581 0.160 8.228 19.412 -0.0282 1.7383 -1.9165 31986TIP3 H250582 0.218 8.347 19.485 -0.2144 0.5055 0.3282 31987TIP3 OH250583 5.671 0.375 22.285 -0.0922 -0.1940 0.9586 31987TIP3 H150584 5.738 0.356 22.349 -0.4386 1.1187 1.7501 31987TIP3 H250585 5.590 0.343 22.325 -0.4350 1.3975 1.5857 31988TIP3 OH250586 9.481 10.767 22.462 0.7678 0.0543 -0.2039 31988TIP3 H150587 9.443 10.693 22.509 -0.3637 0.3696 -0.5818 31988TIP3 H250588 9.491 10.736 22.372 0.4153 0.3089 -0.3335 31989TIP3 OH250589 1.288 6.126 21.701 0.8913 0.5067 0.4282 31989TIP3 H150590 1.379 6.104 21.685 0.9868 -0.1495 1.7181 31989TIP3 H250591 1.290 6.216 21.733 1.0166 0.6976 -0.1052 31990TIP3 OH250592 1.990 0.371 1.768 0.0006 -0.3290 0.4302 31990TIP3 H150593 1.965 0.366 1.860 -0.5838 0.3009 0.3122 31990TIP3 H250594 1.936 0.441 1.732 0.4265 -0.3800 -0.3298 31991TIP3 OH250595 3.119 1.119 1.031 -0.2643 0.6238 -0.1436 31991TIP3 H150596 3.136 1.152 0.943 2.1172 -3.3625 -1.4359 31991TIP3 H250597 3.193 1.148 1.083 -0.6157 1.2205 0.0397 31992TIP3 OH250598 0.897 11.026 18.752 -0.8035 -0.2655 -0.1538 31992TIP3 H150599 0.857 11.086 18.815 -1.0647 0.6452 -1.1469 31992TIP3 H250600 0.929 11.083 18.682 -1.6413 -1.3166 -1.4456 31993TIP3 OH250601 6.292 11.467 2.971 0.3225 -0.0228 -0.1131 31993TIP3 H150602 6.352 11.393 2.977 1.5601 0.8743 -1.0514 31993TIP3 H250603 6.292 11.492 2.879 -2.0282 -0.3969 -0.2786 31994TIP3 OH250604 6.140 9.083 21.199 -0.3882 -0.8520 0.0923 31994TIP3 H150605 6.155 9.014 21.135 2.3097 -1.1876 0.9613 31994TIP3 H250606 6.068 9.051 21.253 -0.3500 -2.1553 -0.5991 31995TIP3 OH250607 8.330 9.232 2.192 0.1743 0.2434 0.2938 31995TIP3 H150608 8.278 9.210 2.269 0.2074 -2.4205 -0.3458 31995TIP3 H250609 8.266 9.244 2.122 0.2657 0.4599 0.2439 31996TIP3 OH250610 3.001 3.161 21.000 -0.0356 0.0797 0.0982 31996TIP3 H150611 3.072 3.098 21.015 -1.7141 -1.4702 2.0091 31996TIP3 H250612 2.961 3.133 20.918 1.1848 0.6692 -0.7377 31997TIP3 OH250613 7.110 2.451 19.435 -0.2768 0.6897 0.3480 31997TIP3 H150614 7.045 2.419 19.498 -0.3943 1.6497 0.7219 31997TIP3 H250615 7.077 2.422 19.350 0.6188 -1.9087 0.7857 31998TIP3 OH250616 5.438 7.349 20.866 -0.2019 0.6003 0.7092 31998TIP3 H150617 5.395 7.435 20.873 1.4452 1.4321 1.3303 31998TIP3 H250618 5.490 7.342 20.946 -0.2976 -0.9984 0.6635 31999TIP3 OH250619 8.660 0.418 2.781 0.1133 0.7756 0.2159 31999TIP3 H150620 8.576 0.459 2.760 -0.3085 0.1302 0.5741 31999TIP3 H250621 8.659 0.335 2.733 0.1532 0.3616 0.9035 32000TIP3 OH250622 2.425 10.600 20.588 0.3792 -0.1742 0.2240 32000TIP3 H150623 2.400 10.692 20.575 0.2380 -0.1240 0.8109 32000TIP3 H250624 2.453 10.596 20.679 1.3592 -0.5045 -0.0835 32001TIP3 OH250625 6.277 1.630 2.760 -0.1299 -0.4044 0.5833 32001TIP3 H150626 6.276 1.712 2.810 -1.3033 0.1743 -0.3413 32001TIP3 H250627 6.363 1.592 2.779 0.1593 0.6793 1.5956 32002TIP3 OH250628 4.345 0.914 0.759 -0.0982 0.0722 0.6338 32002TIP3 H150629 4.291 0.921 0.680 0.3629 -0.6868 0.2432 32002TIP3 H250630 4.293 0.860 0.819 0.4957 -1.2549 -0.0038 32003TIP3 OH250631 9.036 3.839 1.036 -0.2680 0.5424 0.3835 32003TIP3 H150632 9.015 3.931 1.021 -0.1446 0.5683 0.3628 32003TIP3 H250633 9.097 3.817 0.966 -0.1042 0.5152 0.5340 32004TIP3 OH250634 4.370 8.773 3.675 -0.4318 -0.0946 0.6739 32004TIP3 H150635 4.352 8.866 3.663 0.3763 -0.2827 -2.9690 32004TIP3 H250636 4.287 8.737 3.709 -0.2140 2.0830 3.9860 32005TIP3 OH250637 6.311 10.769 20.769 0.3119 0.3285 -0.4337 32005TIP3 H150638 6.225 10.810 20.755 -1.1586 -2.2102 0.3725 32005TIP3 H250639 6.356 10.828 20.829 -1.6947 0.7952 0.7315 32006TIP3 OH250640 1.266 1.943 1.124 0.1725 -0.4082 0.1204 32006TIP3 H150641 1.260 2.033 1.092 1.9297 0.1185 1.0941 32006TIP3 H250642 1.176 1.912 1.128 -0.5271 1.5426 0.3953 32007TIP3 OH250643 6.203 7.773 3.222 0.2948 0.0146 0.6986 32007TIP3 H150644 6.240 7.848 3.269 -1.8705 1.2101 0.6665 32007TIP3 H250645 6.147 7.730 3.287 -0.0696 -0.3399 0.1597 32008TIP3 OH250646 5.427 5.261 1.586 0.0328 0.0131 0.4815 32008TIP3 H150647 5.378 5.342 1.598 -0.9006 -0.3627 -0.6570 32008TIP3 H250648 5.365 5.200 1.548 1.5385 -0.2678 -1.7198 32009TIP3 OH250649 5.342 5.497 3.685 0.5476 0.2504 0.3645 32009TIP3 H150650 5.365 5.524 3.595 -3.6311 -0.3308 -1.1019 32009TIP3 H250651 5.356 5.576 3.737 0.2323 1.5761 -1.4309 32010TIP3 OH250652 5.115 5.423 22.124 -0.4792 -0.2076 0.1892 32010TIP3 H150653 5.031 5.469 22.122 -0.9372 -1.0553 -0.7846 32010TIP3 H250654 5.174 5.478 22.072 -0.7184 -0.1550 -0.0274 32011TIP3 OH250655 1.905 8.068 2.381 -0.5507 0.1123 0.5463 32011TIP3 H150656 1.994 8.036 2.385 0.2079 1.8891 -0.6977 32011TIP3 H250657 1.851 7.991 2.364 1.0257 -0.6617 -1.1537 32012TIP3 OH250658 9.630 3.922 20.146 0.5437 -0.8117 0.0496 32012TIP3 H150659 9.583 3.890 20.069 -0.5659 0.1650 0.2867 32012TIP3 H250660 9.561 3.939 20.210 1.1444 1.2123 0.2249 32013TIP3 OH250661 3.683 8.265 1.786 -0.1515 0.1508 -0.1576 32013TIP3 H150662 3.709 8.306 1.868 2.4566 -1.8128 0.1072 32013TIP3 H250663 3.738 8.188 1.779 1.4186 1.3740 -4.8498 32014TIP3 OH250664 2.634 5.604 0.766 0.7268 0.1825 0.0163 32014TIP3 H150665 2.679 5.521 0.781 -0.4106 -0.2225 1.3729 32014TIP3 H250666 2.698 5.658 0.719 3.1806 0.0918 2.9324 32015TIP3 OH250667 3.888 2.843 19.768 -0.1727 -0.2389 -0.0860 32015TIP3 H150668 3.891 2.861 19.862 -0.9906 -1.6863 0.2482 32015TIP3 H250669 3.795 2.852 19.745 -0.2698 -1.6718 -0.3512 32016TIP3 OH250670 1.161 6.381 21.513 0.1101 -0.1907 -0.4971 32016TIP3 H150671 1.167 6.321 21.439 -0.4687 0.3121 -0.9660 32016TIP3 H250672 1.068 6.403 21.518 0.2128 0.1191 0.1085 32017TIP3 OH250673 7.670 10.361 2.655 -0.6599 0.5883 -0.1153 32017TIP3 H150674 7.731 10.434 2.668 -0.2848 0.1541 0.6127 32017TIP3 H250675 7.704 10.291 2.710 0.2901 -0.9589 -2.5047 32018TIP3 OH250676 7.866 0.648 3.189 -0.1690 0.0511 -0.1050 32018TIP3 H150677 7.823 0.683 3.111 -1.8431 -1.5773 0.0130 32018TIP3 H250678 7.840 0.707 3.259 -1.2221 -0.2016 -0.2677 32019TIP3 OH250679 2.094 0.845 21.630 0.6398 0.0904 0.2798 32019TIP3 H150680 2.084 0.791 21.708 -0.8336 -0.4152 -0.2190 32019TIP3 H250681 2.188 0.862 21.623 1.1382 -2.3384 0.5003 32020TIP3 OH250682 5.687 9.769 18.677 -0.3813 0.0407 0.2285 32020TIP3 H150683 5.602 9.731 18.654 -0.7249 0.5194 0.6942 32020TIP3 H250684 5.690 9.852 18.630 -0.8347 0.7456 1.4032 32021TIP3 OH250685 7.697 9.864 3.801 -0.0433 -0.4744 -0.0901 32021TIP3 H150686 7.760 9.793 3.784 0.9744 -0.1525 2.0521 32021TIP3 H250687 7.682 9.903 3.715 1.8527 -1.2510 -0.8316 32022TIP3 OH250688 3.240 10.662 1.765 0.0475 0.2464 -0.6708 32022TIP3 H150689 3.215 10.618 1.683 1.6128 -1.0657 -0.5047 32022TIP3 H250690 3.199 10.609 1.834 1.7719 -0.9124 -0.4791 32023TIP3 OH250691 11.533 10.488 19.516 -0.1288 -0.0297 -0.8125 32023TIP3 H150692 11.448 10.498 19.474 -1.1646 0.8541 1.3211 32023TIP3 H250693 11.520 10.418 19.580 0.6538 0.3345 -0.2333 32024TIP3 OH250694 1.020 9.749 3.740 0.2938 -0.1968 -0.2313 32024TIP3 H150695 0.958 9.774 3.809 2.0789 1.6378 0.8195 32024TIP3 H250696 1.073 9.679 3.780 0.9564 0.4730 0.0979 32025TIP3 OH250697 7.290 1.699 1.484 0.2225 -0.1497 -0.4273 32025TIP3 H150698 7.267 1.671 1.395 1.1332 0.7097 -0.9653 32025TIP3 H250699 7.291 1.619 1.536 0.3286 -0.7574 -1.3474 32026TIP3 OH250700 5.852 1.950 3.743 -0.2916 0.0181 -0.1241 32026TIP3 H150701 5.931 1.924 3.696 -2.3847 -2.8083 -2.4486 32026TIP3 H250702 5.821 1.869 3.785 -0.7994 1.5441 2.7365 32027TIP3 OH250703 6.978 4.727 21.695 -0.4403 -0.0266 -0.0807 32027TIP3 H150704 7.043 4.657 21.697 0.8100 1.1065 0.0219 32027TIP3 H250705 6.894 4.681 21.698 0.2263 -1.6875 -2.8672 32028TIP3 OH250706 4.465 11.437 22.175 -0.4830 -0.2368 0.3557 32028TIP3 H150707 4.548 11.402 22.207 0.4220 1.0550 -0.4749 32028TIP3 H250708 4.428 11.367 22.122 0.7662 -0.3574 -0.3996 32029TIP3 OH250709 8.558 5.869 20.597 -0.2682 -0.1597 -0.0883 32029TIP3 H150710 8.538 5.869 20.690 1.7436 1.8769 0.4248 32029TIP3 H250711 8.474 5.888 20.554 -1.8592 -3.8759 0.9800 32030TIP3 OH250712 1.921 4.767 20.220 -0.0120 -0.4683 0.3536 32030TIP3 H150713 1.992 4.707 20.198 -0.1635 -0.7947 0.7423 32030TIP3 H250714 1.841 4.717 20.206 -0.1077 -0.7792 1.8730 32031TIP3 OH250715 0.372 9.909 21.393 0.9416 -0.3724 0.7489 32031TIP3 H150716 0.400 10.000 21.406 -0.0435 0.0880 -0.2473 32031TIP3 H250717 0.280 9.909 21.418 1.4237 -1.5856 2.7415 32032TIP3 OH250718 6.577 6.241 0.869 0.2406 -0.1983 0.3106 32032TIP3 H150719 6.653 6.184 0.875 0.9611 0.3893 -2.1833 32032TIP3 H250720 6.577 6.272 0.779 -2.5202 0.4610 0.4469 32033TIP3 OH250721 7.158 1.357 2.644 -0.4194 0.0760 -0.3216 32033TIP3 H150722 7.161 1.290 2.575 -0.4919 0.2079 -0.4519 32033TIP3 H250723 7.191 1.312 2.722 -1.6316 -0.4865 -0.1019 32034TIP3 OH250724 3.768 5.398 19.635 0.2510 0.1346 -0.4737 32034TIP3 H150725 3.792 5.307 19.622 -0.4082 -0.3950 1.6324 32034TIP3 H250726 3.725 5.424 19.553 2.2823 -0.7689 -1.9033 32035TIP3 OH250727 6.286 0.674 1.527 0.6289 -0.1717 -0.5177 32035TIP3 H150728 6.249 0.741 1.584 -0.8326 -0.3679 -1.1997 32035TIP3 H250729 6.354 0.633 1.581 -1.6579 -1.3547 1.7255 32036TIP3 OH250730 0.531 7.358 0.401 -0.0946 0.3244 -0.4715 32036TIP3 H150731 0.546 7.317 0.487 -1.8537 1.5092 0.4662 32036TIP3 H250732 0.612 7.343 0.353 1.0175 -0.2454 1.4592 32037TIP3 OH250733 4.014 10.553 21.317 0.2585 -0.0682 0.4030 32037TIP3 H150734 4.010 10.474 21.370 2.3928 -0.6310 -0.1920 32037TIP3 H250735 3.924 10.569 21.291 -0.6611 -0.6178 2.9218 32038TIP3 OH250736 7.532 4.825 0.082 -0.2872 -0.0525 -0.2179 32038TIP3 H150737 7.528 4.806 0.176 -1.5117 -1.1287 -0.4500 32038TIP3 H250738 7.454 4.878 0.065 1.2150 2.2977 -0.2374 32039TIP3 OH250739 8.337 7.407 19.973 -0.2641 0.4079 0.0961 32039TIP3 H150740 8.257 7.447 20.007 -1.3914 -0.3877 -1.4831 32039TIP3 H250741 8.373 7.473 19.913 -1.2864 -0.2718 -1.3232 32040TIP3 OH250742 8.701 10.870 2.150 0.3403 -0.0241 0.1445 32040TIP3 H150743 8.671 10.785 2.183 1.0675 -0.7352 -0.9537 32040TIP3 H250744 8.796 10.866 2.157 0.3892 0.6168 -0.1153 32041TIP3 OH250745 4.597 3.344 3.548 -0.1053 0.1344 -0.2138 32041TIP3 H150746 4.574 3.330 3.456 -0.6753 0.1741 -0.0818 32041TIP3 H250747 4.637 3.262 3.575 -1.4305 -0.4854 -0.0520 32042TIP3 OH250748 7.954 2.960 0.863 -0.0347 -0.4550 -0.5385 32042TIP3 H150749 8.005 2.883 0.837 -0.1366 -0.8299 0.3136 32042TIP3 H250750 8.014 3.033 0.857 0.5925 -0.8778 0.3604 32043TIP3 OH250751 3.912 7.548 20.293 0.5280 -0.3624 0.1823 32043TIP3 H150752 3.874 7.462 20.313 2.0747 -1.2141 -0.4210 32043TIP3 H250753 3.935 7.584 20.378 1.2659 -1.2208 0.3657 32044TIP3 OH250754 2.313 2.501 20.190 0.2058 -0.0906 0.1611 32044TIP3 H150755 2.283 2.412 20.209 2.0938 -0.4388 1.8880 32044TIP3 H250756 2.370 2.490 20.114 -0.4152 -0.1438 -0.3120 32045TIP3 OH250757 7.387 0.449 20.674 -0.5445 -0.2771 -0.2069 32045TIP3 H150758 7.418 0.381 20.734 -2.2423 0.2551 1.3581 32045TIP3 H250759 7.447 0.444 20.600 0.8316 -1.8649 0.9248 32046TIP3 OH250760 1.084 7.611 19.220 0.2248 -0.3732 0.5906 32046TIP3 H150761 1.099 7.517 19.221 0.8940 -0.3597 -2.1060 32046TIP3 H250762 1.122 7.641 19.138 -1.0558 2.0878 0.8030 32047TIP3 OH250763 3.989 10.653 1.549 -0.6242 -0.3064 0.4335 32047TIP3 H150764 4.065 10.621 1.501 -0.3979 0.9967 -0.1095 32047TIP3 H250765 4.022 10.671 1.637 0.5591 3.2124 -0.5814 32048TIP3 OH250766 4.372 3.975 0.555 -0.0133 -0.3122 -0.3496 32048TIP3 H150767 4.446 3.981 0.494 1.6379 0.1289 1.5581 32048TIP3 H250768 4.410 3.999 0.639 -2.5093 0.4906 0.6245 32049TIP3 OH250769 3.660 2.876 0.452 -0.1301 0.2460 0.7461 32049TIP3 H150770 3.642 2.918 0.368 0.7603 -0.9142 -0.0489 32049TIP3 H250771 3.587 2.816 0.465 0.6995 -0.9787 -0.1523 32050TIP3 OH250772 4.529 11.365 0.743 -0.6377 -0.0355 -0.7626 32050TIP3 H150773 4.508 11.437 0.683 0.3436 0.4815 -0.5116 32050TIP3 H250774 4.615 11.334 0.714 -0.1319 0.2452 0.3895 32051TIP3 OH250775 9.866 4.967 21.965 -0.2183 -0.5394 -0.5933 32051TIP3 H150776 9.934 4.902 21.947 -0.0039 -0.3415 -0.4850 32051TIP3 H250777 9.789 4.933 21.918 -0.1454 -0.9425 -0.4269 32052TIP3 OH250778 8.283 10.587 19.517 -0.7219 -0.1640 -0.4139 32052TIP3 H150779 8.273 10.494 19.497 -2.1003 0.4067 -2.8727 32052TIP3 H250780 8.242 10.631 19.443 0.5063 2.4271 0.3355 32053TIP3 OH250781 9.193 9.068 2.521 0.2120 0.1313 0.0085 32053TIP3 H150782 9.142 8.997 2.482 1.8894 -0.4599 -1.2383 32053TIP3 H250783 9.210 9.129 2.449 2.9619 -0.7361 -0.2042 32054TIP3 OH250784 0.233 2.582 20.670 0.9569 0.6455 -0.0955 32054TIP3 H150785 0.327 2.587 20.653 1.8990 0.6524 3.9336 32054TIP3 H250786 0.219 2.493 20.703 0.3464 1.5987 2.4779 32055TIP3 OH250787 3.318 9.442 22.236 -0.1002 -0.6483 0.6902 32055TIP3 H150788 3.322 9.444 22.331 -0.2138 -2.4664 0.7666 32055TIP3 H250789 3.256 9.371 22.216 -1.1397 0.5871 -0.7408 32056TIP3 OH250790 2.626 0.500 2.009 0.3498 -0.1012 -1.0581 32056TIP3 H150791 2.541 0.458 2.021 0.2221 0.6833 1.3998 32056TIP3 H250792 2.651 0.480 1.919 0.1384 -5.0222 -0.2865 32057TIP3 OH250793 1.527 4.085 1.420 0.2920 -0.0720 -0.7810 32057TIP3 H150794 1.554 4.025 1.349 0.6796 -0.7247 -0.0976 32057TIP3 H250795 1.552 4.172 1.388 -0.0534 -0.2905 -1.6868 32058TIP3 OH250796 10.508 7.966 21.182 -0.0959 -0.0539 1.2489 32058TIP3 H150797 10.528 7.960 21.089 -0.2026 1.7586 1.0606 32058TIP3 H250798 10.548 7.888 21.221 2.5348 0.6138 0.1071 32059TIP3 OH250799 4.897 0.463 21.715 -0.4663 0.2099 -0.6603 32059TIP3 H150800 4.860 0.482 21.801 -0.7216 -0.0756 -0.7079 32059TIP3 H250801 4.890 0.547 21.668 1.3810 0.8942 0.2053 32060TIP3 OH250802 5.637 2.858 0.084 0.4529 0.1912 0.7462 32060TIP3 H150803 5.662 2.946 0.054 1.8430 0.1527 1.7172 32060TIP3 H250804 5.711 2.829 0.137 0.2901 -1.8245 -0.0449 32061TIP3 OH250805 4.324 7.904 21.025 -0.3326 0.0218 0.0258 32061TIP3 H150806 4.304 7.986 21.069 -3.2118 -0.8246 0.4771 32061TIP3 H250807 4.270 7.839 21.070 -0.3330 -1.6020 -2.1785 32062TIP3 OH250808 11.347 9.533 20.764 0.2397 0.1871 0.1820 32062TIP3 H150809 11.382 9.585 20.692 -0.2752 1.1199 0.5848 32062TIP3 H250810 11.252 9.530 20.748 0.4264 -2.3538 -0.9336 32063TIP3 OH250811 5.234 8.502 1.745 0.5539 1.1888 1.2174 32063TIP3 H150812 5.249 8.414 1.779 -0.6374 1.3386 2.1843 32063TIP3 H250813 5.281 8.503 1.661 -0.5525 -0.8488 0.4844 32064TIP3 OH250814 2.082 4.141 19.016 0.5812 0.4630 0.5221 32064TIP3 H150815 2.072 4.187 19.100 2.8343 -0.2413 1.2622 32064TIP3 H250816 2.175 4.117 19.013 0.2239 -0.9372 -1.4597 32065TIP3 OH250817 8.657 1.691 2.801 0.1321 0.6284 0.0207 32065TIP3 H150818 8.652 1.631 2.876 -1.1215 -0.6066 -1.0061 32065TIP3 H250819 8.605 1.767 2.828 -0.0145 0.3562 0.5190 32066TIP3 OH250820 4.289 9.861 2.488 -0.3746 0.1838 0.0450 32066TIP3 H150821 4.311 9.845 2.579 -0.7718 -1.5961 -0.1283 32066TIP3 H250822 4.290 9.774 2.448 0.8789 1.0195 -1.9090 32067TIP3 OH250823 8.311 3.992 21.269 -0.7717 0.5198 -0.9392 32067TIP3 H150824 8.404 3.983 21.288 -1.1464 -0.8887 0.4814 32067TIP3 H250825 8.274 3.907 21.292 -2.6013 1.4428 -0.2413 32068TIP3 OH250826 7.281 7.782 2.639 -0.0665 0.3151 -0.1514 32068TIP3 H150827 7.350 7.844 2.662 -0.1434 0.7403 -1.0160 32068TIP3 H250828 7.235 7.823 2.566 -2.0326 0.6314 1.1783 32069TIP3 OH250829 7.179 4.208 19.867 0.1699 -0.0639 0.0637 32069TIP3 H150830 7.178 4.112 19.863 0.8835 -0.0575 -0.4351 32069TIP3 H250831 7.150 4.229 19.956 -2.1178 -0.6793 -0.4598 32070TIP3 OH250832 9.344 6.111 20.387 0.4940 -0.8323 -0.2012 32070TIP3 H150833 9.364 6.035 20.443 2.7808 -0.3907 -0.3276 32070TIP3 H250834 9.288 6.167 20.441 1.6178 -1.0153 1.1910 32071TIP3 OH250835 7.700 10.189 20.514 -0.1696 -0.8150 -0.0697 32071TIP3 H150836 7.675 10.200 20.605 0.0793 -0.0815 -0.0852 32071TIP3 H250837 7.794 10.202 20.512 -0.5593 3.7936 -1.0077 32072TIP3 OH250838 11.154 8.784 21.462 0.4451 -0.1945 0.0102 32072TIP3 H150839 11.182 8.695 21.439 2.2131 0.0641 0.9621 32072TIP3 H250840 11.217 8.840 21.417 -1.1315 0.6584 -1.2400 32073TIP3 OH250841 11.526 6.062 1.058 -0.9705 0.5036 0.5408 32073TIP3 H150842 11.541 5.968 1.048 -1.2044 0.3477 1.6077 32073TIP3 H250843 11.564 6.084 1.142 -4.1850 0.5901 2.1223 32074TIP3 OH250844 11.070 7.714 22.031 0.6105 -0.1759 -0.8718 32074TIP3 H150845 10.981 7.749 22.029 0.6059 -0.0781 0.1488 32074TIP3 H250846 11.122 7.783 22.072 1.4229 0.2760 -2.5955 32075TIP3 OH250847 4.665 7.890 1.690 0.5117 0.4047 0.5167 32075TIP3 H150848 4.733 7.859 1.630 1.0839 1.1808 0.7485 32075TIP3 H250849 4.674 7.833 1.767 -0.4218 -0.7914 -0.2273 32076TIP3 OH250850 3.133 0.805 18.730 -0.3833 0.1708 0.0890 32076TIP3 H150851 3.215 0.817 18.683 -0.8774 -0.6724 -1.0299 32076TIP3 H250852 3.121 0.887 18.778 1.5610 -0.0381 1.0338 32077TIP3 OH250853 0.542 10.184 2.741 -0.3763 0.6709 -0.3180 32077TIP3 H150854 0.480 10.124 2.783 -0.0437 0.3745 -0.2402 32077TIP3 H250855 0.487 10.244 2.691 -0.7388 0.5684 -0.0473 32078TIP3 OH250856 3.049 1.689 2.070 -0.1353 0.2458 0.2663 32078TIP3 H150857 3.021 1.648 1.988 1.4351 2.5689 -1.5680 32078TIP3 H250858 2.968 1.711 2.115 -1.0414 -3.0275 0.5049 32079TIP3 OH250859 4.348 8.461 2.653 -0.1302 -0.2733 0.3467 32079TIP3 H150860 4.333 8.404 2.577 1.7290 -0.1019 -0.1958 32079TIP3 H250861 4.443 8.457 2.667 0.0745 2.6340 0.3043 32080TIP3 OH250862 10.577 1.982 21.156 -0.0781 -0.1681 -0.2402 32080TIP3 H150863 10.660 1.973 21.203 1.1251 -0.0267 -2.2596 32080TIP3 H250864 10.565 1.898 21.111 -0.6728 0.0673 -0.5379 32081TIP3 OH250865 4.663 5.945 20.811 0.8561 -0.0270 0.7836 32081TIP3 H150866 4.621 6.014 20.863 -0.8057 0.1074 -0.6323 32081TIP3 H250867 4.727 5.992 20.757 0.1789 0.3575 0.2887 32082TIP3 OH250868 2.406 2.877 19.155 -0.0372 -0.4577 1.1960 32082TIP3 H150869 2.497 2.861 19.179 1.3355 0.6704 -2.4662 32082TIP3 H250870 2.389 2.818 19.081 -1.2934 1.1923 0.0626 32083TIP3 OH250871 1.483 9.731 1.941 -0.4103 0.2137 -0.2733 32083TIP3 H150872 1.565 9.780 1.950 -0.7932 0.9486 -0.7338 32083TIP3 H250873 1.437 9.747 2.024 1.2803 -2.8845 1.4744 32084TIP3 OH250874 9.757 8.111 0.400 -0.1897 -0.1848 -0.1120 32084TIP3 H150875 9.713 8.130 0.317 0.5021 1.4241 -0.1495 32084TIP3 H250876 9.745 8.191 0.452 1.3265 -0.3018 0.4600 32085TIP3 OH250877 7.034 7.332 19.869 -0.1155 0.5608 -0.2238 32085TIP3 H150878 6.963 7.311 19.929 -1.1974 0.2380 -1.5649 32085TIP3 H250879 7.064 7.247 19.836 -1.6175 0.8037 -2.4205 32086TIP3 OH250880 7.605 0.078 20.567 0.9670 0.4771 0.1654 32086TIP3 H150881 7.532 0.101 20.509 -0.4806 0.3204 1.8484 32086TIP3 H250882 7.614 -0.017 20.557 -0.6390 0.1310 1.6518 32087TIP3 OH250883 5.367 0.101 2.351 -0.0366 -0.1415 0.1224 32087TIP3 H150884 5.330 0.057 2.428 -0.4497 -2.3406 -1.2345 32087TIP3 H250885 5.450 0.056 2.334 -1.0311 -1.3707 -2.0084 32088TIP3 OH250886 9.586 4.398 20.601 0.7218 0.1721 -0.0017 32088TIP3 H150887 9.532 4.477 20.610 -0.3322 -0.6604 1.4804 32088TIP3 H250888 9.565 4.364 20.514 -3.2507 -1.4909 1.3696 32089TIP3 OH250889 2.039 0.249 0.453 -0.2427 -0.7997 -0.0648 32089TIP3 H150890 1.996 0.216 0.374 -0.5949 -2.4400 0.7676 32089TIP3 H250891 2.102 0.180 0.476 0.5866 0.1275 0.5162 32090TIP3 OH250892 10.445 8.841 2.744 0.3743 -0.2738 -0.1788 32090TIP3 H150893 10.415 8.922 2.785 0.0565 0.2139 -1.3366 32090TIP3 H250894 10.386 8.774 2.777 -0.0915 0.1661 -0.1078 32091TIP3 OH250895 6.450 1.070 21.954 -0.4117 -0.2179 -0.4137 32091TIP3 H150896 6.514 1.004 21.979 -0.4853 -0.0760 0.1651 32091TIP3 H250897 6.484 1.108 21.873 0.2517 -0.1219 -0.0921 32092TIP3 OH250898 6.960 5.697 2.628 0.0717 0.0652 0.2583 32092TIP3 H150899 6.919 5.765 2.682 1.7941 0.9802 0.5110 32092TIP3 H250900 7.050 5.728 2.616 0.3443 -1.2098 -1.3177 32093TIP3 OH250901 6.098 5.648 4.972 0.1828 0.7868 -0.2127 32093TIP3 H150902 6.127 5.735 5.000 1.2224 1.1335 -2.1539 32093TIP3 H250903 6.050 5.665 4.890 -0.9492 -0.3344 0.1955 32094TIP3 OH250904 1.113 3.298 0.084 -0.1116 -0.0064 0.0736 32094TIP3 H150905 1.062 3.368 0.042 -1.7053 -1.0581 0.2166 32094TIP3 H250906 1.188 3.344 0.122 -0.7057 1.5219 -0.5026 32095TIP3 OH250907 0.937 8.490 1.700 0.1002 -0.5302 0.3028 32095TIP3 H150908 0.975 8.570 1.738 -1.1611 0.2148 0.0283 32095TIP3 H250909 0.917 8.435 1.776 -2.0228 0.7819 0.7860 32096TIP3 OH250910 7.523 6.576 2.716 0.4147 0.1178 -0.2383 32096TIP3 H150911 7.457 6.544 2.778 1.4132 -3.1389 -0.6125 32096TIP3 H250912 7.481 6.647 2.668 -1.3262 0.8993 2.2721 32097TIP3 OH250913 1.171 7.732 20.616 -0.1936 -0.2689 0.1912 32097TIP3 H150914 1.256 7.718 20.576 -0.2157 1.4018 -0.5474 32097TIP3 H250915 1.125 7.649 20.607 1.5445 -1.3828 1.1586 32098TIP3 OH250916 8.527 9.142 2.573 0.3014 -0.1505 -0.4024 32098TIP3 H150917 8.585 9.102 2.508 0.2139 -2.1365 0.6745 32098TIP3 H250918 8.476 9.069 2.609 -0.4419 1.0428 1.1132 32099TIP3 OH250919 4.821 11.148 1.679 0.3284 0.4812 -0.5319 32099TIP3 H150920 4.770 11.222 1.711 0.5735 0.7592 -0.7851 32099TIP3 H250921 4.780 11.125 1.595 0.7644 0.8660 -0.8602 32100TIP3 OH250922 5.345 7.511 21.255 -0.6028 -0.1139 0.1784 32100TIP3 H150923 5.414 7.562 21.213 -1.2404 -0.0812 -0.8617 32100TIP3 H250924 5.374 7.503 21.346 0.3314 0.6507 -0.0284 32101TIP3 OH250925 5.161 2.774 22.163 -0.1242 -0.1654 0.3134 32101TIP3 H150926 5.191 2.714 22.231 -1.4971 -1.1243 0.1295 32101TIP3 H250927 5.126 2.850 22.211 0.6126 -0.0007 0.5922 32102TIP3 OH250928 7.581 8.505 20.725 0.7015 0.2929 0.0366 32102TIP3 H150929 7.594 8.422 20.679 -0.9567 0.5628 -1.0130 32102TIP3 H250930 7.503 8.490 20.779 0.7985 0.9485 0.3591 32103TIP3 OH250931 7.141 9.684 3.179 -0.0754 0.1513 0.1241 32103TIP3 H150932 7.061 9.636 3.198 0.7177 -1.0920 0.4247 32103TIP3 H250933 7.161 9.731 3.260 -0.5609 0.5834 0.0022 32104TIP3 OH250934 4.673 2.939 21.072 0.1701 0.0945 0.5310 32104TIP3 H150935 4.594 2.992 21.067 -0.3424 -0.7039 -0.1742 32104TIP3 H250936 4.722 2.961 20.992 -0.2722 -0.8159 -0.0091 32105TIP3 OH250937 1.949 1.931 0.957 -0.4982 0.5516 -0.1025 32105TIP3 H150938 2.018 1.949 0.894 0.9701 0.4504 1.3939 32105TIP3 H250939 1.868 1.958 0.914 0.0638 -1.9721 -3.0404 32106TIP3 OH250940 3.190 0.061 19.476 -0.0868 -0.1832 -0.0222 32106TIP3 H150941 3.127 0.004 19.431 -0.4095 1.0916 -1.2597 32106TIP3 H250942 3.135 0.119 19.528 0.1946 -0.4469 0.5723 32107TIP3 OH250943 11.109 5.852 21.704 -0.3626 0.0840 -0.5391 32107TIP3 H150944 11.122 5.945 21.683 -0.9284 0.4387 0.6044 32107TIP3 H250945 11.104 5.850 21.800 0.5220 -1.2526 -0.5022 32108TIP3 OH250946 8.116 2.668 20.273 0.7643 0.4615 0.1406 32108TIP3 H150947 8.148 2.594 20.325 0.7447 -0.2476 -0.8252 32108TIP3 H250948 8.115 2.635 20.183 -2.0602 0.6247 0.0016 32109TIP3 OH250949 10.598 3.337 20.920 -0.3233 0.0403 0.5681 32109TIP3 H150950 10.678 3.385 20.901 0.6554 -0.4273 3.0865 32109TIP3 H250951 10.614 3.249 20.886 -0.8563 0.5976 -1.2267 32110TIP3 OH250952 6.562 2.972 1.868 0.2470 0.4986 0.2434 32110TIP3 H150953 6.476 2.938 1.894 0.9802 -1.1335 0.6657 32110TIP3 H250954 6.565 2.961 1.773 -0.6226 2.1377 -0.0213 32111TIP3 OH250955 2.634 4.595 0.747 -0.3691 -0.0070 0.3984 32111TIP3 H150956 2.582 4.637 0.678 -2.7061 -1.9549 0.8279 32111TIP3 H250957 2.669 4.516 0.706 2.8158 1.4691 -0.0104 32112TIP3 OH250958 4.439 8.314 1.777 0.1684 -0.5456 -0.4217 32112TIP3 H150959 4.497 8.237 1.783 -1.2117 -1.5200 1.6665 32112TIP3 H250960 4.408 8.328 1.867 0.6078 2.7067 -0.6486 32113TIP3 OH250961 4.990 5.165 0.366 -0.1919 0.2463 0.1711 32113TIP3 H150962 5.078 5.198 0.388 -0.6076 0.6591 1.2982 32113TIP3 H250963 4.998 5.070 0.374 0.0698 0.3037 0.6194 32114TIP3 OH250964 6.326 11.126 1.661 -0.2313 -0.2657 -0.9723 32114TIP3 H150965 6.256 11.077 1.616 -0.6764 0.4410 -1.0765 32114TIP3 H250966 6.286 11.211 1.680 0.1162 -0.3861 0.3355 32115TIP3 OH250967 7.147 10.664 2.321 -0.8129 -0.0678 0.0943 32115TIP3 H150968 7.076 10.635 2.378 -1.0448 0.7463 0.2406 32115TIP3 H250969 7.115 10.648 2.232 -0.5429 -1.1298 0.1770 32116TIP3 OH250970 10.518 11.298 0.844 -0.0813 0.0361 -0.3355 32116TIP3 H150971 10.543 11.384 0.879 0.0179 0.1018 -0.5673 32116TIP3 H250972 10.449 11.268 0.903 0.9615 -0.4205 0.6834 32117TIP3 OH250973 9.579 10.916 22.101 -0.3303 0.0390 0.0998 32117TIP3 H150974 9.495 10.877 22.127 0.9567 -2.0481 1.4814 32117TIP3 H250975 9.593 10.987 22.163 -1.1202 0.4929 -0.2312 32118TIP3 OH250976 10.541 3.324 2.962 -0.2108 -0.2753 -0.2118 32118TIP3 H150977 10.570 3.371 2.884 -0.0614 -0.0716 -0.0312 32118TIP3 H250978 10.447 3.342 2.967 0.1088 1.2338 0.7028 32119TIP3 OH250979 8.786 5.141 1.093 -0.1004 0.0243 0.0105 32119TIP3 H150980 8.853 5.137 1.025 0.2723 1.1369 0.2871 32119TIP3 H250981 8.823 5.092 1.166 -0.4971 -1.1627 -0.5575 32120TIP3 OH250982 0.867 6.202 21.724 0.5260 0.1726 -0.4218 32120TIP3 H150983 0.892 6.137 21.790 2.6725 1.0368 -0.2883 32120TIP3 H250984 0.911 6.282 21.753 -1.4273 1.5215 -0.9880 32121TIP3 OH250985 9.076 0.717 22.186 0.1906 -0.3790 0.6711 32121TIP3 H150986 9.144 0.665 22.143 -0.8838 -0.7592 -0.6301 32121TIP3 H250987 9.114 0.804 22.196 1.1172 -0.7685 0.5931 32122TIP3 OH250988 3.079 6.026 20.558 -0.1063 0.7735 -0.6693 32122TIP3 H150989 3.158 5.993 20.514 0.6774 0.1059 1.1530 32122TIP3 H250990 3.029 5.948 20.579 -0.0461 1.0061 0.3752 32123TIP3 OH250991 1.022 9.832 20.586 -0.6132 0.0330 -0.1541 32123TIP3 H150992 0.981 9.918 20.598 0.2039 0.4729 -0.4206 32123TIP3 H250993 0.981 9.776 20.651 1.1395 1.4269 2.2947 32124TIP3 OH250994 4.930 6.330 0.994 0.3508 -0.7727 0.4888 32124TIP3 H150995 4.899 6.285 0.915 4.0343 -1.7768 -0.5823 32124TIP3 H250996 4.900 6.276 1.067 -1.2705 -1.0099 -0.3101 32125TIP3 OH250997 9.465 8.425 0.411 0.6061 -0.1339 0.1970 32125TIP3 H150998 9.450 8.422 0.506 -1.7872 0.8726 -0.0741 32125TIP3 H250999 9.473 8.518 0.391 0.1025 -0.2716 -0.7085 32126TIP3 OH251000 9.313 7.923 20.052 -0.3788 -0.1952 -0.3350 32126TIP3 H151001 9.381 7.990 20.047 -1.4772 0.9160 -0.9556 32126TIP3 H251002 9.251 7.955 20.117 -0.7137 -0.8117 -0.3379 32127TIP3 OH251003 3.260 0.074 21.720 -0.6150 -0.3336 0.0833 32127TIP3 H151004 3.317 0.046 21.649 -0.9241 -0.3321 -0.1640 32127TIP3 H251005 3.194 0.005 21.727 -1.1184 0.1048 -0.2343 32128TIP3 OH251006 11.226 8.337 22.383 -0.3417 0.2625 0.1025 32128TIP3 H151007 11.290 8.266 22.375 -1.8684 -1.1757 0.1373 32128TIP3 H251008 11.186 8.324 22.469 -1.5090 0.3807 -0.3989 32129TIP3 OH251009 5.545 9.617 3.060 -0.0790 -0.0955 0.1791 32129TIP3 H151010 5.614 9.662 3.012 -1.0103 1.5522 0.2917 32129TIP3 H251011 5.544 9.529 3.024 0.2380 0.6639 -1.8113 32130TIP3 OH251012 8.723 8.547 3.212 -0.1446 -1.0663 -0.0523 32130TIP3 H151013 8.719 8.510 3.300 2.4828 0.7331 0.9522 32130TIP3 H251014 8.742 8.472 3.156 0.6406 -1.9117 1.2763 32131TIP3 OH251015 0.262 5.998 0.459 -0.2399 -0.0440 0.5873 32131TIP3 H151016 0.315 6.034 0.388 1.0643 -0.1924 1.4516 32131TIP3 H251017 0.192 6.062 0.472 0.6050 0.9399 0.4339 32132TIP3 OH251018 1.770 5.164 1.725 -0.2767 0.2613 0.0676 32132TIP3 H151019 1.797 5.245 1.682 0.5595 -0.4346 -0.7697 32132TIP3 H251020 1.691 5.138 1.677 0.7727 -0.6262 -1.2619 32133TIP3 OH251021 0.916 9.278 3.498 0.1839 -0.3289 -0.2717 32133TIP3 H151022 1.004 9.243 3.488 0.6482 0.6671 0.2361 32133TIP3 H251023 0.865 9.205 3.534 0.7245 -0.9898 -0.8212 32134TIP3 OH251024 7.737 1.016 1.701 0.0223 -0.2535 -0.0468 32134TIP3 H151025 7.655 1.034 1.748 -0.8591 -0.8990 -1.2966 32134TIP3 H251026 7.745 1.088 1.638 1.0331 0.4298 0.8252 32135TIP3 OH251027 10.265 6.516 19.822 0.2833 -0.0998 -0.6105 32135TIP3 H151028 10.180 6.560 19.812 0.0774 0.2304 1.8586 32135TIP3 H251029 10.317 6.576 19.874 2.3544 -0.0025 -2.6474 32136TIP3 OH251030 4.601 7.552 21.627 0.0124 -0.4709 0.4446 32136TIP3 H151031 4.518 7.539 21.582 -0.5825 1.6694 0.8046 32136TIP3 H251032 4.662 7.492 21.583 -0.8742 0.4357 -2.2399 32137TIP3 OH251033 0.249 1.460 0.619 0.1067 -0.3049 -0.6032 32137TIP3 H151034 0.239 1.433 0.528 1.1367 -2.0192 -0.2694 32137TIP3 H251035 0.292 1.385 0.661 -1.0885 0.1050 1.4761 32138TIP3 OH251036 9.105 9.446 19.445 0.1721 0.4791 0.2501 32138TIP3 H151037 9.018 9.432 19.408 0.3359 -2.6528 0.8000 32138TIP3 H251038 9.162 9.458 19.369 -0.2773 -0.7432 -0.3077 32139TIP3 OH251039 4.200 4.772 3.732 0.4393 0.1715 0.2774 32139TIP3 H151040 4.152 4.800 3.654 -0.0776 1.4077 0.9980 32139TIP3 H251041 4.225 4.682 3.715 -2.4508 -0.6851 -0.0146 32140TIP3 OH251042 2.795 7.140 2.921 0.0588 -0.2586 -0.2721 32140TIP3 H151043 2.824 7.049 2.921 0.0557 -0.2598 -0.2408 32140TIP3 H251044 2.770 7.158 3.011 -1.2626 -0.6384 -0.5462 32141TIP3 OH251045 6.840 10.414 1.144 0.3909 -0.2117 -0.1407 32141TIP3 H151046 6.915 10.377 1.097 -0.1012 0.4684 -1.5381 32141TIP3 H251047 6.769 10.351 1.129 -0.1623 0.7025 -1.6274 32142TIP3 OH251048 9.137 7.057 1.536 0.1577 0.2499 0.0568 32142TIP3 H151049 9.227 7.053 1.503 0.3524 1.3192 0.4326 32142TIP3 H251050 9.143 7.023 1.625 -0.1720 -1.5525 -0.5772 32143TIP3 OH251051 6.301 5.904 4.939 -0.4126 0.1549 0.2147 32143TIP3 H151052 6.381 5.955 4.932 -0.7328 0.6167 -0.1860 32143TIP3 H251053 6.232 5.964 4.910 -0.6681 -0.8513 -1.4516 32144TIP3 OH251054 10.760 1.147 0.432 -0.2157 -0.3202 -0.2072 32144TIP3 H151055 10.792 1.118 0.346 -0.1013 -0.0548 -0.2526 32144TIP3 H251056 10.696 1.080 0.457 0.2314 -0.7524 -0.2009 32145TIP3 OH251057 6.368 6.081 3.714 -0.1106 -0.0295 -0.3483 32145TIP3 H151058 6.310 6.022 3.761 -0.6274 -0.6181 -1.6648 32145TIP3 H251059 6.421 6.023 3.659 -0.0190 0.6632 -1.0157 32146TIP3 OH251060 9.595 6.981 1.264 -0.2431 0.1505 -0.1489 32146TIP3 H151061 9.672 6.988 1.320 -0.9117 -3.8293 1.5397 32146TIP3 H251062 9.629 6.953 1.179 0.2786 -0.7884 0.3558 32147TIP3 OH251063 4.311 9.153 2.666 0.2103 -0.6658 0.0966 32147TIP3 H151064 4.342 9.232 2.622 -1.6104 -0.3140 -0.6455 32147TIP3 H251065 4.298 9.179 2.757 2.0479 -0.8414 0.4385 32148TIP3 OH251066 9.282 4.679 2.563 0.4906 -0.0069 -0.5074 32148TIP3 H151067 9.219 4.682 2.635 -0.1556 -0.9197 -1.0221 32148TIP3 H251068 9.277 4.590 2.529 0.3112 0.5616 -2.0894 32149TIP3 OH251069 4.264 2.705 1.264 0.2093 0.3859 -0.0626 32149TIP3 H151070 4.271 2.625 1.211 -0.0554 -0.4309 1.1157 32149TIP3 H251071 4.172 2.729 1.260 -0.0598 -0.4116 1.0653 32150TIP3 OH251072 7.956 10.022 20.327 -0.4875 -0.8007 0.3929 32150TIP3 H151073 7.938 9.999 20.236 -1.2083 0.3255 0.2350 32150TIP3 H251074 8.013 10.098 20.323 1.4357 -2.1524 0.9060 32151TIP3 OH251075 2.012 1.472 19.628 0.2668 -0.3507 -0.1842 32151TIP3 H151076 1.971 1.499 19.710 0.3282 -2.2537 0.5228 32151TIP3 H251077 2.105 1.488 19.642 0.4250 -1.7664 0.6359 32152TIP3 OH251078 8.672 9.140 18.474 -0.2344 -0.4281 0.0646 32152TIP3 H151079 8.703 9.176 18.391 0.4586 -1.7229 -0.2608 32152TIP3 H251080 8.605 9.075 18.449 0.2027 -1.0548 0.4849 32153TIP3 OH251081 9.447 5.210 3.060 -0.0639 0.0185 -0.4412 32153TIP3 H151082 9.454 5.290 3.111 2.4988 -0.4855 0.1770 32153TIP3 H251083 9.522 5.213 3.001 -0.3918 -1.5165 -0.9826 32154TIP3 OH251084 6.432 9.992 0.189 0.8471 -0.2423 0.1360 32154TIP3 H151085 6.469 9.997 0.101 -1.2084 1.5281 -0.7099 32154TIP3 H251086 6.345 9.954 0.177 0.8485 -0.7631 1.5406 32155TIP3 OH251087 2.967 9.820 0.898 0.2302 -0.3799 -0.4633 32155TIP3 H151088 2.944 9.828 0.806 0.5367 -1.9811 -0.7172 32155TIP3 H251089 3.018 9.739 0.903 0.4957 -0.1535 1.0612 32156TIP3 OH251090 2.477 0.318 20.767 0.2682 0.3923 -0.0474 32156TIP3 H151091 2.417 0.366 20.824 -0.3250 2.4616 -2.2559 32156TIP3 H251092 2.425 0.244 20.735 -0.1922 0.6025 0.2020 32157TIP3 OH251093 9.637 7.388 20.710 -0.0747 0.2003 0.2067 32157TIP3 H151094 9.673 7.400 20.798 1.6514 0.4189 -0.5058 32157TIP3 H251095 9.713 7.370 20.655 -1.3339 -2.3108 -0.8631 32158TIP3 OH251096 9.534 1.400 2.405 -0.4797 0.4295 0.3977 32158TIP3 H151097 9.448 1.431 2.433 -0.3383 -0.0942 1.4996 32158TIP3 H251098 9.537 1.417 2.311 -2.0774 -0.2195 0.2011 32159TIP3 OH251099 1.974 11.415 19.582 -0.1005 0.0846 -0.2697 32159TIP3 H151100 2.024 11.417 19.500 1.8702 0.5476 0.8686 32159TIP3 H251101 1.979 11.505 19.614 -1.0057 -0.0572 0.2775 32160TIP3 OH251102 3.344 11.115 19.213 -0.3697 0.1664 -0.0413 32160TIP3 H151103 3.372 11.122 19.304 -0.4872 -0.6016 0.0653 32160TIP3 H251104 3.425 11.099 19.164 -0.5379 -2.0494 0.2677 32161TIP3 OH251105 0.174 7.343 20.967 0.1599 -0.5217 0.4862 32161TIP3 H151106 0.098 7.343 21.025 -2.6684 -0.0912 -2.8399 32161TIP3 H251107 0.203 7.434 20.965 0.2414 -0.5298 1.1257 32162TIP3 OH251108 7.362 0.153 2.075 0.1227 0.9375 0.0273 32162TIP3 H151109 7.418 0.205 2.017 0.1688 -0.3688 -1.1581 32162TIP3 H251110 7.421 0.086 2.111 -0.1968 0.9270 0.5379 32163TIP3 OH251111 3.653 8.331 4.180 0.6958 0.4229 0.2997 32163TIP3 H151112 3.639 8.337 4.085 1.6906 1.9070 0.2140 32163TIP3 H251113 3.570 8.360 4.218 0.7665 1.2171 -0.1324 32164TIP3 OH251114 2.972 3.854 2.166 0.1285 -0.0778 -0.3230 32164TIP3 H151115 2.965 3.770 2.212 2.2635 -0.7267 -1.0608 32164TIP3 H251116 2.889 3.863 2.119 -1.1144 -0.5716 1.6609 32165TIP3 OH251117 6.924 1.147 19.910 0.3869 0.1976 0.1959 32165TIP3 H151118 6.870 1.145 19.831 -0.3757 -1.9352 0.7056 32165TIP3 H251119 7.014 1.148 19.878 0.0816 -0.0538 -0.6969 32166TIP3 OH251120 1.671 6.864 22.433 0.2987 0.2632 0.4176 32166TIP3 H151121 1.692 6.924 22.361 0.4907 -0.7197 -0.3747 32166TIP3 H251122 1.753 6.855 22.481 0.6473 -0.4205 -0.2814 32167TIP3 OH251123 6.822 11.099 3.643 0.4685 -0.5199 -0.1190 32167TIP3 H151124 6.790 11.172 3.695 -1.0842 -2.2104 1.4559 32167TIP3 H251125 6.746 11.072 3.591 1.2829 -0.4587 -1.3661 32168TIP3 OH251126 9.188 1.510 20.617 -0.3853 0.4064 -0.3613 32168TIP3 H151127 9.210 1.507 20.524 -1.4569 1.5509 -0.6745 32168TIP3 H251128 9.120 1.444 20.628 -0.1594 0.1718 -0.3451 32169TIP3 OH251129 4.622 3.615 3.516 0.2623 -0.2843 -0.1426 32169TIP3 H151130 4.695 3.613 3.578 0.9281 0.4349 -0.8697 32169TIP3 H251131 4.599 3.523 3.502 1.2923 -0.5447 -0.1888 32170TIP3 OH251132 0.411 0.332 18.932 0.0052 -0.4663 0.1589 32170TIP3 H151133 0.395 0.256 18.987 -0.7889 0.3059 1.0215 32170TIP3 H251134 0.339 0.332 18.869 -1.5293 1.0015 1.8069 32171TIP3 OH251135 7.986 8.074 2.868 -0.6937 -0.5882 0.0028 32171TIP3 H151136 7.985 8.170 2.872 -1.5945 -0.6374 2.2579 32171TIP3 H251137 8.049 8.054 2.799 -1.3547 1.6257 -1.3687 32172TIP3 OH251138 10.463 0.455 0.329 -0.5775 0.0712 0.1837 32172TIP3 H151139 10.399 0.411 0.274 -1.5005 -0.6412 1.7650 32172TIP3 H251140 10.432 0.442 0.418 1.6401 -0.0986 1.0053 32173TIP3 OH251141 5.534 9.679 19.762 -0.2285 -0.1704 -0.1036 32173TIP3 H151142 5.477 9.737 19.812 -1.1950 -0.5049 -0.7801 32173TIP3 H251143 5.483 9.598 19.752 0.4294 -0.5382 -0.5765 32174TIP3 OH251144 8.409 6.519 1.963 0.2181 -0.2404 -0.4751 32174TIP3 H151145 8.314 6.520 1.951 0.2334 0.1569 -0.5797 32174TIP3 H251146 8.427 6.601 2.009 0.4285 -0.6604 0.1919 32175TIP3 OH251147 6.611 8.936 20.672 -0.5673 0.4187 0.1174 32175TIP3 H151148 6.619 8.862 20.612 2.5413 -0.6774 1.7039 32175TIP3 H251149 6.539 8.912 20.730 1.2976 -2.1819 1.5144 32176TIP3 OH251150 -0.006 0.850 20.649 -0.5212 0.2223 -0.6125 32176TIP3 H151151 -0.035 0.880 20.562 -2.0282 1.1329 0.1580 32176TIP3 H251152 0.043 0.924 20.684 0.5098 -0.3324 -0.8720 32177TIP3 OH251153 1.751 4.790 1.721 -0.3816 0.0506 0.0884 32177TIP3 H151154 1.807 4.864 1.743 0.7226 -1.3929 2.5071 32177TIP3 H251155 1.666 4.810 1.762 -0.8608 1.0072 -1.2997 32178TIP3 OH251156 1.683 3.797 2.915 -0.4010 -0.1386 -0.2143 32178TIP3 H151157 1.680 3.715 2.867 0.0539 0.3244 -1.0714 32178TIP3 H251158 1.734 3.777 2.994 -2.3910 -1.2632 0.8545 32179TIP3 OH251159 5.939 5.488 0.263 -0.6040 0.2833 0.2223 32179TIP3 H151160 5.908 5.398 0.251 0.9434 -0.3769 0.8781 32179TIP3 H251161 6.001 5.501 0.191 -1.3691 1.1054 -0.3048 32180TIP3 OH251162 7.936 4.790 4.406 -0.4738 0.4722 0.0679 32180TIP3 H151163 7.974 4.875 4.387 -0.9509 0.2557 -2.1148 32180TIP3 H251164 7.847 4.809 4.435 0.5513 0.8649 3.3429 32181TIP3 OH251165 10.262 0.157 1.612 -0.2772 0.5428 0.0364 32181TIP3 H151166 10.219 0.242 1.627 -0.3376 0.4189 0.5791 32181TIP3 H251167 10.218 0.097 1.672 0.1713 0.2609 0.0912 32182TIP3 OH251168 7.936 6.510 21.126 -0.1344 -0.3325 -0.5686 32182TIP3 H151169 7.999 6.560 21.178 0.3885 -2.2797 0.7754 32182TIP3 H251170 7.868 6.574 21.104 0.4674 0.9727 1.1047 32183TIP3 OH251171 4.335 0.622 22.317 -0.3453 0.0318 0.0876 32183TIP3 H151172 4.297 0.588 22.235 1.4597 -0.3365 -0.6416 32183TIP3 H251173 4.325 0.550 22.379 0.1843 -0.5059 -0.4300 32184TIP3 OH251174 7.785 5.204 4.097 -0.3436 0.4233 0.2172 32184TIP3 H151175 7.718 5.269 4.073 -1.7954 -0.5966 1.4011 32184TIP3 H251176 7.736 5.125 4.118 1.2850 -0.5142 0.6437 32185TIP3 OH251177 2.129 3.455 2.248 0.1834 -0.2665 0.2160 32185TIP3 H151178 2.073 3.488 2.318 -1.3126 1.6017 -1.7342 32185TIP3 H251179 2.138 3.362 2.266 -2.7252 -0.4329 1.2129 32186TIP3 OH251180 5.658 7.865 1.352 0.1501 -0.1709 -0.0525 32186TIP3 H151181 5.581 7.893 1.302 0.9186 1.2263 -0.5219 32186TIP3 H251182 5.696 7.796 1.299 -0.9544 -1.1194 0.3570 32187TIP3 OH251183 9.950 2.988 21.770 -0.4287 -0.1924 0.1314 32187TIP3 H151184 10.012 3.044 21.818 -0.3871 0.3578 -0.5624 32187TIP3 H251185 9.997 2.963 21.691 -0.8828 -0.2660 -0.1130 32188TIP3 OH251186 9.363 3.564 19.601 -0.3715 -0.1765 0.1473 32188TIP3 H151187 9.360 3.604 19.514 1.7967 -0.9748 -0.3621 32188TIP3 H251188 9.440 3.603 19.642 -1.2828 0.0700 1.6901 32189TIP3 OH251189 9.655 5.688 1.984 0.4402 0.0015 -0.0528 32189TIP3 H151190 9.622 5.612 1.937 0.1974 1.3397 -2.1784 32189TIP3 H251191 9.624 5.676 2.074 -0.7121 -1.7436 -0.6366 32190TIP3 OH251192 0.207 0.934 20.077 -0.1453 0.3536 -0.1066 32190TIP3 H151193 0.123 0.896 20.051 -0.2285 1.2444 -1.2147 32190TIP3 H251194 0.194 0.960 20.168 -1.2097 0.8528 -0.3835 32191TIP3 OH251195 0.079 8.363 0.811 0.1805 -0.4784 -0.2810 32191TIP3 H151196 0.149 8.426 0.800 -1.8315 1.5348 -2.7053 32191TIP3 H251197 0.020 8.404 0.874 -1.3665 0.4161 -2.2114 32192TIP3 OH251198 7.071 4.539 21.310 0.5391 0.1945 0.0875 32192TIP3 H151199 7.105 4.613 21.361 -2.4119 0.8925 1.2502 32192TIP3 H251200 6.996 4.575 21.263 -0.0910 -1.7259 -0.4756 32193TIP3 OH251201 9.877 5.532 1.309 -0.5513 0.5677 -0.1060 32193TIP3 H151202 9.913 5.558 1.394 1.2159 -2.1998 0.1177 32193TIP3 H251203 9.950 5.539 1.248 -1.2284 0.4798 -0.9559 32194TIP3 OH251204 7.025 3.763 0.118 0.6040 -0.5068 0.3050 32194TIP3 H151205 6.969 3.714 0.178 -0.3597 -0.6525 -0.6759 32194TIP3 H251206 6.974 3.841 0.096 2.4323 1.4401 2.4716 32195TIP3 OH251207 8.460 5.107 21.823 -0.1894 0.3686 -0.4290 32195TIP3 H151208 8.394 5.140 21.883 -1.4447 0.7367 -1.9302 32195TIP3 H251209 8.465 5.013 21.842 -1.5846 0.2238 -0.6566 32196TIP3 OH251210 3.147 10.890 2.033 0.4105 0.3332 -0.5990 32196TIP3 H151211 3.240 10.897 2.014 0.2364 0.4081 -1.4773 32196TIP3 H251212 3.141 10.890 2.128 1.2483 1.0975 -0.5414 32197TIP3 OH251213 1.684 10.521 2.007 -0.1697 0.5414 0.0765 32197TIP3 H151214 1.664 10.470 2.086 -0.2059 -0.9332 -0.8384 32197TIP3 H251215 1.670 10.612 2.033 -1.2559 0.0254 1.4498 32198TIP3 OH251216 0.790 8.694 1.203 0.9860 0.0309 -0.0048 32198TIP3 H151217 0.846 8.750 1.149 -0.5961 1.4546 -0.2669 32198TIP3 H251218 0.800 8.728 1.292 1.0450 -0.1302 0.0495 32199TIP3 OH251219 8.657 1.842 19.278 -0.2594 0.1775 0.0343 32199TIP3 H151220 8.618 1.791 19.348 -2.0656 0.6891 -0.5578 32199TIP3 H251221 8.659 1.784 19.202 -0.7389 0.4451 -0.1858 32200TIP3 OH251222 4.913 5.820 3.169 -0.5389 0.0583 -0.2715 32200TIP3 H151223 4.981 5.788 3.110 1.2554 2.4995 0.2940 32200TIP3 H251224 4.861 5.881 3.115 -0.2520 0.6392 0.0999 32201TIP3 OH251225 7.952 9.504 20.716 -0.4542 -0.3325 -0.2955 32201TIP3 H151226 7.879 9.561 20.688 -0.6491 -0.7677 -0.6762 32201TIP3 H251227 8.003 9.490 20.637 0.4822 0.5884 0.1288 32202TIP3 OH251228 9.647 6.673 20.717 0.1535 -1.0556 0.3268 32202TIP3 H151229 9.563 6.701 20.755 0.4536 -2.4221 2.1528 32202TIP3 H251230 9.633 6.676 20.623 -2.6812 -3.2292 0.5530 32203TIP3 OH251231 9.415 9.716 21.679 -0.6379 0.5598 -0.2101 32203TIP3 H151232 9.362 9.742 21.604 0.1118 -0.1559 -1.0008 32203TIP3 H251233 9.503 9.747 21.659 -0.2521 -0.3796 -0.0310 32204TIP3 OH251234 8.108 9.671 3.149 -0.0468 0.7058 -0.2787 32204TIP3 H151235 8.119 9.670 3.244 -1.3007 -1.7189 -0.0921 32204TIP3 H251236 8.047 9.743 3.133 -0.9842 0.2087 0.9321 32205TIP3 OH251237 0.477 10.434 1.586 -0.1110 0.3866 -0.0547 32205TIP3 H151238 0.562 10.448 1.626 0.8239 -1.4532 -1.2476 32205TIP3 H251239 0.471 10.339 1.575 -3.2061 0.2220 1.8132 32206TIP3 OH251240 8.912 2.784 3.102 -0.2451 0.4212 0.4741 32206TIP3 H151241 8.867 2.730 3.036 1.4324 -1.6185 0.8780 32206TIP3 H251242 8.869 2.761 3.184 -0.8238 1.2238 0.4017 32207TIP3 OH251243 6.690 7.993 1.370 0.3990 0.1982 -0.3511 32207TIP3 H151244 6.785 7.991 1.355 0.5524 2.6220 -0.1113 32207TIP3 H251245 6.654 8.035 1.292 -0.7811 -2.5943 -1.4091 32208TIP3 OH251246 5.761 9.275 21.829 -0.1211 -0.2567 0.1649 32208TIP3 H151247 5.700 9.248 21.761 -0.1881 -1.0852 0.5365 32208TIP3 H251248 5.815 9.343 21.789 0.1741 -1.0867 -0.8684 32209TIP3 OH251249 3.078 10.003 19.710 -0.2770 0.5417 0.2424 32209TIP3 H151250 3.067 10.040 19.798 0.4807 3.3681 -0.7663 32209TIP3 H251251 2.996 10.022 19.665 -0.7928 -1.1946 0.3682 32210TIP3 OH251252 4.238 1.543 0.762 0.0866 0.1808 -0.2191 32210TIP3 H151253 4.178 1.485 0.810 0.2421 0.3524 0.1840 32210TIP3 H251254 4.183 1.617 0.735 -0.2029 -0.3268 -1.0712 32211TIP3 OH251255 5.529 10.726 0.042 -0.1340 -0.2658 -0.0752 32211TIP3 H151256 5.575 10.699 0.122 -0.7570 -1.1600 -0.0030 32211TIP3 H251257 5.534 10.650 -0.015 -1.0172 -0.1691 -0.2914 32212TIP3 OH251258 0.902 10.888 20.489 -0.1488 -0.1604 -0.0745 32212TIP3 H151259 0.987 10.914 20.454 -0.2241 -0.9110 -0.8580 32212TIP3 H251260 0.918 10.802 20.528 -0.1128 0.5577 1.6120 32213TIP3 OH251261 2.688 1.573 19.308 0.2033 0.2253 0.8941 32213TIP3 H151262 2.675 1.505 19.374 -0.6880 0.2473 0.7494 32213TIP3 H251263 2.656 1.653 19.350 0.5866 0.4345 0.8006 32214TIP3 OH251264 7.537 6.146 20.775 0.2140 0.4283 0.6553 32214TIP3 H151265 7.595 6.193 20.834 1.0821 0.9231 -0.5405 32214TIP3 H251266 7.543 6.194 20.692 1.1508 -1.7531 -0.6258 32215TIP3 OH251267 10.774 0.507 20.371 0.3014 0.0965 -0.0956 32215TIP3 H151268 10.840 0.576 20.367 -0.0135 0.6025 1.9798 32215TIP3 H251269 10.700 0.542 20.322 0.5080 0.8113 0.0886 32216TIP3 OH251270 6.344 4.845 22.401 -0.3444 0.4426 -0.1918 32216TIP3 H151271 6.430 4.863 22.440 -0.0558 -0.8672 -0.1932 32216TIP3 H251272 6.312 4.931 22.374 1.6221 0.8077 -1.5892 32217TIP3 OH251273 1.496 0.411 21.494 0.0764 -0.9362 -0.2335 32217TIP3 H151274 1.405 0.432 21.516 -0.1766 -0.9053 -1.2649 32217TIP3 H251275 1.539 0.403 21.579 -0.2906 1.6846 0.2971 32218TIP3 OH251276 4.917 7.528 1.778 -0.3345 0.1061 0.5561 32218TIP3 H151277 5.002 7.544 1.737 -0.8907 1.9444 0.0113 32218TIP3 H251278 4.933 7.457 1.840 1.4804 0.0855 0.1192 32219TIP3 OH251279 2.350 4.127 0.636 0.2393 -0.0000 0.5425 32219TIP3 H151280 2.320 4.212 0.667 1.0074 1.0623 -1.4590 32219TIP3 H251281 2.428 4.108 0.688 1.7490 1.9344 -0.8373 32220TIP3 OH251282 10.777 2.438 1.855 0.0556 -0.0748 -0.0842 32220TIP3 H151283 10.839 2.489 1.906 0.7627 -1.5494 0.5888 32220TIP3 H251284 10.816 2.350 1.849 -1.3963 -0.7231 -0.6600 32221TIP3 OH251285 4.982 5.941 1.087 0.4855 0.1795 0.5036 32221TIP3 H151286 4.912 6.005 1.099 0.5077 0.1928 0.5625 32221TIP3 H251287 5.014 5.923 1.176 1.0547 0.7259 0.4136 32222TIP3 OH251288 10.640 10.352 0.302 -0.3782 -0.3168 -0.1836 32222TIP3 H151289 10.706 10.296 0.261 -0.8788 -0.7101 -0.4527 32222TIP3 H251290 10.557 10.321 0.267 -1.0882 -2.2675 2.8894 32223TIP3 OH251291 9.769 2.628 21.119 0.1834 0.0281 -0.6032 32223TIP3 H151292 9.770 2.551 21.063 2.0353 -0.1118 -0.4102 32223TIP3 H251293 9.732 2.597 21.202 2.8646 -1.2584 0.2184 32224TIP3 OH251294 2.012 10.892 1.263 -0.2904 -0.2202 0.1857 32224TIP3 H151295 1.942 10.918 1.203 0.4552 0.7260 -0.2998 32224TIP3 H251296 2.061 10.825 1.215 -0.8638 -0.9198 0.5453 32225TIP3 OH251297 10.692 5.585 19.710 -0.0249 -0.4726 0.0142 32225TIP3 H151298 10.646 5.638 19.645 0.5781 -0.4824 -0.4368 32225TIP3 H251299 10.663 5.620 19.795 -0.0382 0.2295 -0.2691 32226TIP3 OH251300 11.032 2.928 20.680 -0.2348 0.1387 0.3978 32226TIP3 H151301 11.055 2.840 20.708 0.3322 0.2039 0.1553 32226TIP3 H251302 11.115 2.967 20.652 -0.5522 0.5880 0.0595 32227TIP3 OH251303 2.801 8.713 0.730 -0.2266 -0.5534 -0.7247 32227TIP3 H151304 2.768 8.686 0.644 0.2055 1.0872 -1.4466 32227TIP3 H251305 2.814 8.808 0.722 0.1473 -0.4235 1.0511 32228TIP3 OH251306 10.343 4.729 21.910 0.4302 0.3632 -0.2780 32228TIP3 H151307 10.289 4.655 21.881 -1.5033 2.4513 -2.3901 32228TIP3 H251308 10.374 4.769 21.828 0.4409 2.5701 0.7500 32229TIP3 OH251309 4.330 0.504 22.061 0.2889 0.3716 0.1547 32229TIP3 H151310 4.425 0.500 22.075 0.3999 -0.6346 -0.7135 32229TIP3 H251311 4.320 0.530 21.970 -0.2690 0.3828 0.2176 32230TIP3 OH251312 5.947 1.065 3.758 0.0989 -0.5161 -0.2779 32230TIP3 H151313 5.970 1.158 3.749 -2.0463 0.2567 1.5681 32230TIP3 H251314 5.997 1.036 3.834 0.7040 -0.8932 -0.8060 32231TIP3 OH251315 6.454 2.269 19.506 0.0793 0.7497 0.1174 32231TIP3 H151316 6.360 2.287 19.509 -0.7197 -2.7628 -0.3469 32231TIP3 H251317 6.467 2.219 19.426 1.6240 -1.9102 1.8707 32232TIP3 OH251318 8.858 2.287 3.322 -0.5767 -0.1550 -0.0519 32232TIP3 H151319 8.858 2.364 3.379 0.1407 -0.2735 0.1097 32232TIP3 H251320 8.777 2.242 3.344 -0.7104 0.2400 0.2764 32233TIP3 OH251321 1.018 6.365 1.380 -1.1692 -0.0875 -0.5535 32233TIP3 H151322 1.110 6.391 1.377 -0.7360 -1.1450 1.5762 32233TIP3 H251323 1.015 6.284 1.329 -1.0928 0.3390 -1.2500 32234TIP3 OH251324 3.809 11.233 3.440 -0.2690 -0.3966 0.5590 32234TIP3 H151325 3.898 11.199 3.427 -0.0270 0.1982 0.6569 32234TIP3 H251326 3.768 11.169 3.498 0.0679 -0.7148 0.4534 32235TIP3 OH251327 5.630 10.506 22.424 0.1242 0.1488 -0.4896 32235TIP3 H151328 5.692 10.493 22.496 -0.0122 0.2411 -0.3553 32235TIP3 H251329 5.683 10.545 22.354 0.3982 -0.5190 -0.6684 32236TIP3 OH251330 5.670 6.609 1.648 -0.3973 0.0782 -0.6268 32236TIP3 H151331 5.577 6.606 1.670 -0.6882 0.9467 -1.6221 32236TIP3 H251332 5.699 6.518 1.655 -1.2448 -0.1629 -0.0169 32237TIP3 OH251333 3.550 7.706 0.290 0.1228 0.4090 0.0946 32237TIP3 H151334 3.530 7.717 0.197 2.8200 1.4168 -0.4586 32237TIP3 H251335 3.581 7.615 0.296 -0.5979 0.1625 0.1316 32238TIP3 OH251336 6.093 0.403 21.854 0.3799 0.2556 -0.0927 32238TIP3 H151337 6.062 0.480 21.806 -0.2003 0.7200 0.9895 32238TIP3 H251338 6.136 0.438 21.932 2.6653 -0.4292 -0.9755 32239TIP3 OH251339 6.380 7.516 22.390 0.8080 -0.1242 -0.1332 32239TIP3 H151340 6.447 7.584 22.404 1.5646 -1.1552 1.6184 32239TIP3 H251341 6.320 7.555 22.326 2.2266 1.4499 -0.6018 32240TIP3 OH251342 9.507 10.090 2.214 -0.4907 -0.5181 1.0920 32240TIP3 H151343 9.517 10.014 2.156 -0.9132 0.6501 -0.5800 32240TIP3 H251344 9.453 10.057 2.286 0.6651 -2.2093 1.2411 32241TIP3 OH251345 2.146 9.730 3.000 0.2415 0.6219 -0.6555 32241TIP3 H151346 2.142 9.651 3.054 -0.2243 0.0159 -1.5546 32241TIP3 H251347 2.192 9.702 2.921 -1.4912 0.7834 -1.7526 32242TIP3 OH251348 9.302 1.149 0.841 0.3873 -0.0304 0.0666 32242TIP3 H151349 9.242 1.168 0.913 0.4853 1.3204 -0.1818 32242TIP3 H251350 9.322 1.056 0.850 -1.0256 -0.3027 0.6977 32243TIP3 OH251351 5.618 7.867 3.332 0.0086 -0.0675 0.2002 32243TIP3 H151352 5.544 7.915 3.294 -0.6484 -1.1161 0.1026 32243TIP3 H251353 5.655 7.926 3.397 -0.2889 0.8670 -0.4579 32244TIP3 OH251354 1.921 8.184 3.131 -0.3940 0.0730 0.7014 32244TIP3 H151355 1.894 8.123 3.199 0.5781 -0.9786 0.1712 32244TIP3 H251356 1.958 8.258 3.178 1.2737 -1.1131 1.3308 32245TIP3 OH251357 5.411 7.323 0.010 0.1608 0.5377 0.2745 32245TIP3 H151358 5.455 7.359 0.087 2.0102 1.8361 -1.2904 32245TIP3 H251359 5.456 7.241 -0.007 1.2661 1.2911 -0.6232 32246TIP3 OH251360 9.139 3.303 2.241 -0.0650 0.1510 -0.1502 32246TIP3 H151361 9.137 3.384 2.191 -1.0476 -0.6806 -1.5342 32246TIP3 H251362 9.058 3.305 2.293 0.6631 0.7397 0.9960 32247TIP3 OH251363 7.947 10.842 20.927 0.3265 -0.2743 0.3030 32247TIP3 H151364 7.866 10.797 20.951 0.4667 -0.6199 0.1419 32247TIP3 H251365 7.944 10.849 20.832 -1.5245 3.5324 0.4791 32248TIP3 OH251366 1.184 0.009 20.420 -0.7294 0.6638 0.0247 32248TIP3 H151367 1.154 0.063 20.494 -0.3874 0.3193 0.4210 32248TIP3 H251368 1.252 -0.047 20.458 0.4059 1.4050 -0.8411 32249TIP3 OH251369 2.503 1.817 18.869 0.3858 0.2549 0.4037 32249TIP3 H151370 2.584 1.850 18.829 0.0636 0.6238 0.0421 32249TIP3 H251371 2.433 1.859 18.818 -0.0431 -1.1640 -0.2308 32250TIP3 OH251372 5.227 1.389 0.320 0.1989 -0.3355 0.4340 32250TIP3 H151373 5.159 1.451 0.345 -0.9317 -1.1803 -0.4217 32250TIP3 H251374 5.308 1.439 0.323 -0.4757 0.7386 1.3301 32251TIP3 OH251375 0.940 0.870 2.382 0.6441 0.0061 -0.3887 32251TIP3 H151376 0.890 0.789 2.373 -1.7602 1.5205 -1.7910 32251TIP3 H251377 0.956 0.878 2.476 -1.8189 -0.6005 0.1710 32252TIP3 OH251378 8.228 2.595 22.395 0.7788 -0.0054 -0.0405 32252TIP3 H151379 8.149 2.643 22.421 -0.1170 -0.1453 -2.3235 32252TIP3 H251380 8.251 2.544 22.473 -1.9317 -0.6425 0.4465 32253TIP3 OH251381 5.038 7.707 2.025 0.6195 -0.4641 0.6290 32253TIP3 H151382 5.054 7.740 2.113 3.4631 -0.2204 0.1157 32253TIP3 H251383 5.069 7.777 1.967 -1.6652 -0.3939 -0.6509 32254TIP3 OH251384 6.752 2.388 20.981 -0.1290 0.0728 0.3993 32254TIP3 H151385 6.768 2.482 20.969 -0.5999 0.0782 -0.2735 32254TIP3 H251386 6.657 2.380 20.974 0.0580 -0.7583 -1.9862 32255TIP3 OH251387 10.639 2.156 3.224 -0.1241 0.2750 0.0344 32255TIP3 H151388 10.689 2.176 3.303 -0.8695 1.1477 0.3079 32255TIP3 H251389 10.676 2.074 3.192 0.8155 0.3925 0.7669 32256TIP3 OH251390 5.814 9.608 3.424 0.0918 0.2244 -0.3310 32256TIP3 H151391 5.779 9.519 3.412 -2.4511 0.8949 1.2858 32256TIP3 H251392 5.778 9.636 3.508 0.2502 3.0392 -1.1187 32257TIP3 OH251393 8.742 6.465 20.273 0.7127 -0.4007 -0.1575 32257TIP3 H151394 8.747 6.401 20.344 -1.2121 1.3637 1.6974 32257TIP3 H251395 8.658 6.446 20.230 -0.2625 1.2811 0.9117 32258TIP3 OH251396 5.850 4.523 3.080 -0.5991 -0.2166 0.0665 32258TIP3 H151397 5.929 4.545 3.030 -0.8494 0.5550 -0.0026 32258TIP3 H251398 5.778 4.540 3.020 -0.8632 0.0014 0.4413 32259TIP3 OH251399 10.755 8.288 4.034 -0.2253 0.6542 0.0905 32259TIP3 H151400 10.681 8.341 4.062 0.2801 1.1982 0.4153 32259TIP3 H251401 10.715 8.211 3.994 -0.9760 0.4219 1.2262 32260TIP3 OH251402 3.494 0.573 2.061 0.0901 0.1304 -0.0152 32260TIP3 H151403 3.449 0.639 2.008 -2.1901 -0.7545 0.6967 32260TIP3 H251404 3.502 0.613 2.148 1.1192 0.4477 -0.2451 32261TIP3 OH251405 2.014 0.448 0.663 0.6931 0.1252 -0.0749 32261TIP3 H151406 2.092 0.421 0.711 0.2206 1.2135 1.4106 32261TIP3 H251407 2.008 0.387 0.589 1.3864 -1.7665 1.3315 32262TIP3 OH251408 8.360 10.706 2.607 -0.3250 0.2829 -0.2234 32262TIP3 H151409 8.368 10.734 2.699 0.2985 -0.0613 -0.1705 32262TIP3 H251410 8.446 10.724 2.569 -0.5412 0.2963 -0.7077 32263TIP3 OH251411 5.880 3.301 20.521 0.2126 -0.6695 -0.3155 32263TIP3 H151412 5.899 3.235 20.588 -1.4837 -2.8326 -1.8384 32263TIP3 H251413 5.792 3.281 20.491 1.0622 -0.1823 -3.5763 32264TIP3 OH251414 7.062 9.735 22.423 0.1048 -0.3043 -0.3199 32264TIP3 H151415 6.973 9.768 22.419 -0.1916 -1.0098 0.2477 32264TIP3 H251416 7.070 9.676 22.348 -0.2594 -1.0720 0.2358 32265TIP3 OH251417 8.227 10.997 20.866 0.4103 -0.4438 0.3670 32265TIP3 H151418 8.175 10.955 20.798 0.2770 -0.3755 0.4271 32265TIP3 H251419 8.290 11.051 20.819 -0.7039 0.8710 0.3105 32266TIP3 OH251420 0.553 9.279 2.880 -0.1112 -0.1878 -0.5129 32266TIP3 H151421 0.518 9.296 2.967 -0.3561 -1.3614 -0.3695 32266TIP3 H251422 0.598 9.195 2.888 -1.4076 -1.0620 -1.8617 32267TIP3 OH251423 3.222 8.592 20.849 0.2754 -0.6970 -0.2985 32267TIP3 H151424 3.126 8.586 20.850 0.2350 -0.8263 -2.0907 32267TIP3 H251425 3.245 8.592 20.757 2.0472 -1.0947 0.1059 32268TIP3 OH251426 7.138 3.780 2.271 0.1757 -0.3211 1.1370 32268TIP3 H151427 7.196 3.723 2.219 -1.3307 -0.5729 -0.3364 32268TIP3 H251428 7.104 3.723 2.340 0.6731 -0.5108 1.2309 32269TIP3 OH251429 6.778 4.972 0.960 -0.0453 0.1708 0.0751 32269TIP3 H151430 6.868 4.974 0.993 0.0202 -1.6144 0.1010 32269TIP3 H251431 6.755 4.879 0.959 -2.1276 0.6238 0.6861 32270TIP3 OH251432 7.255 4.544 2.006 -0.4947 0.1412 -0.0505 32270TIP3 H151433 7.177 4.579 2.050 -1.2262 -1.4826 0.0585 32270TIP3 H251434 7.273 4.462 2.052 0.0915 -0.4822 -1.3333 32271TIP3 OH251435 6.086 10.911 21.701 -0.5566 0.0141 -0.2622 32271TIP3 H151436 6.161 10.913 21.641 -1.4140 -0.1414 -1.3817 32271TIP3 H251437 6.036 10.990 21.679 -1.4344 -0.5892 -0.4990 32272TIP3 OH251438 3.623 9.038 20.613 -0.1881 -0.4173 0.2348 32272TIP3 H151439 3.594 9.120 20.574 -0.2495 -1.0476 -1.0999 32272TIP3 H251440 3.607 9.049 20.707 -1.0285 0.7458 -0.0235 32273TIP3 OH251441 3.868 8.788 0.049 -0.6380 0.4365 0.2008 32273TIP3 H151442 3.859 8.865 0.106 -0.6137 -0.5732 1.6200 32273TIP3 H251443 3.962 8.775 0.042 -0.6421 0.5570 -0.0587 32274TIP3 OH251444 5.044 3.404 22.016 -0.5459 -0.3921 -0.0077 32274TIP3 H151445 4.950 3.404 22.031 -0.7399 -0.9685 -1.0752 32274TIP3 H251446 5.053 3.423 21.922 0.4775 1.3087 0.3948 32275TIP3 OH251447 7.510 10.734 20.376 0.3873 -0.2059 -0.4402 32275TIP3 H151448 7.507 10.641 20.395 1.3251 -0.0791 0.4073 32275TIP3 H251449 7.556 10.773 20.450 -0.8120 1.0698 -0.3129 32276TIP3 OH251450 4.500 0.205 22.215 -0.6218 0.3660 0.0060 32276TIP3 H151451 4.507 0.188 22.122 -0.1986 -0.7949 0.2414 32276TIP3 H251452 4.414 0.170 22.240 -0.0796 -0.7608 0.3400 32277TIP3 OH251453 4.905 8.142 20.374 -0.1263 0.5380 -0.1072 32277TIP3 H151454 4.969 8.072 20.372 2.0584 2.3558 1.2857 32277TIP3 H251455 4.842 8.116 20.440 2.4493 1.1992 2.8336 32278TIP3 OH251456 8.129 9.428 21.982 -0.6171 -0.0570 0.4483 32278TIP3 H151457 8.096 9.365 22.046 0.1831 -1.0420 -0.0752 32278TIP3 H251458 8.115 9.385 21.897 1.7639 -0.4430 0.1807 32279TIP3 OH251459 4.994 10.935 1.664 0.5683 0.5070 0.1860 32279TIP3 H151460 5.073 10.970 1.622 0.6907 1.7817 1.3963 32279TIP3 H251461 4.939 11.012 1.679 -0.7874 -0.3352 -0.3704 32280TIP3 OH251462 9.014 11.458 0.828 -0.4851 0.6332 -0.2764 32280TIP3 H151463 8.978 11.421 0.909 0.1670 1.2831 0.3289 32280TIP3 H251464 8.949 11.437 0.761 0.1053 -2.1517 -0.1076 32281TIP3 OH251465 3.552 0.081 19.156 0.6276 -0.2671 0.2527 32281TIP3 H151466 3.506 0.018 19.100 2.3850 -1.8834 0.5223 32281TIP3 H251467 3.583 0.149 19.097 -1.0240 0.2284 -0.0966 32282TIP3 OH251468 4.679 0.326 0.921 -0.2910 0.0008 0.0451 32282TIP3 H151469 4.584 0.320 0.910 -0.1117 -1.6018 -0.9832 32282TIP3 H251470 4.711 0.359 0.837 0.2191 -1.8061 -0.5204 32283TIP3 OH251471 10.088 1.285 3.149 0.0105 -0.6366 -0.3109 32283TIP3 H151472 9.995 1.306 3.149 0.0717 -0.3593 -0.6377 32283TIP3 H251473 10.130 1.364 3.114 0.5021 -0.1165 1.3505 32284TIP3 OH251474 10.772 10.904 0.658 -0.2212 -0.0435 -0.1855 32284TIP3 H151475 10.763 10.904 0.563 1.9616 0.0688 -0.4495 32284TIP3 H251476 10.732 10.986 0.686 -0.4702 0.1432 -1.0672 32285TIP3 OH251477 9.830 2.245 1.792 0.2387 -0.4116 -0.1740 32285TIP3 H151478 9.908 2.300 1.790 0.2736 -0.4404 0.2486 32285TIP3 H251479 9.818 2.217 1.702 2.1711 -2.4483 0.1267 32286TIP3 OH251480 0.536 9.457 19.033 -0.1010 -0.3720 0.6534 32286TIP3 H151481 0.577 9.378 19.069 2.7957 0.0285 -1.4386 32286TIP3 H251482 0.543 9.447 18.939 0.7653 2.5445 0.3116 32287TIP3 OH251483 6.133 10.253 0.243 -0.0571 0.1001 -0.4326 32287TIP3 H151484 6.068 10.200 0.290 -0.5052 -0.2862 -1.4524 32287TIP3 H251485 6.217 10.221 0.276 -0.3241 -1.1272 -0.8873 32288TIP3 OH251486 3.962 6.677 22.026 0.2986 -0.1911 -0.4503 32288TIP3 H151487 3.890 6.676 21.964 -0.2410 -0.5347 0.1674 32288TIP3 H251488 3.995 6.767 22.024 0.4901 -0.2693 -1.4456 32289TIP3 OH251489 8.146 0.314 3.318 0.2123 0.2073 -0.5553 32289TIP3 H151490 8.186 0.230 3.298 0.0561 0.1163 -0.4856 32289TIP3 H251491 8.051 0.299 3.309 0.0916 -0.0259 0.9493 32290TIP3 OH251492 11.076 5.520 19.375 -0.3247 0.1605 0.3305 32290TIP3 H151493 10.997 5.479 19.341 0.0113 0.0197 -0.3024 32290TIP3 H251494 11.104 5.462 19.446 0.5707 -1.1860 -1.0560 32291TIP3 OH251495 0.556 3.689 21.415 0.6306 0.3639 -0.3953 32291TIP3 H151496 0.464 3.668 21.399 -0.0022 1.6225 1.3037 32291TIP3 H251497 0.561 3.784 21.409 1.5408 0.4094 0.7191 32292TIP3 OH251498 3.549 11.396 2.113 -0.3631 0.0626 -0.1005 32292TIP3 H151499 3.475 11.338 2.129 0.6354 -1.1703 0.2315 32292TIP3 H251500 3.610 11.343 2.062 2.0940 -0.5056 3.0814 32293TIP3 OH251501 8.487 5.721 3.096 0.0458 -0.4643 -0.1689 32293TIP3 H151502 8.457 5.761 3.178 -3.1451 -0.4874 -1.1760 32293TIP3 H251503 8.457 5.782 3.028 -1.2516 -2.4868 -1.5107 32294TIP3 OH251504 3.855 2.993 21.748 0.3374 -0.2507 0.0850 32294TIP3 H151505 3.780 2.987 21.687 -0.4274 0.4424 0.9275 32294TIP3 H251506 3.839 2.923 21.811 0.0743 0.2773 0.6090 32295TIP3 OH251507 9.807 6.075 19.029 -0.0571 -0.3962 -0.3094 32295TIP3 H151508 9.766 6.161 19.018 1.5882 0.3845 -0.6991 32295TIP3 H251509 9.809 6.060 19.124 -0.6996 -0.1782 -0.2635 32296TIP3 OH251510 7.489 11.546 4.000 0.3268 0.0204 0.2798 32296TIP3 H151511 7.394 11.532 4.005 0.5492 -2.3977 -0.8221 32296TIP3 H251512 7.519 11.538 4.091 -0.5680 1.5632 0.7491 32297TIP3 OH251513 2.568 6.657 22.253 -0.0455 -0.5754 0.6847 32297TIP3 H151514 2.613 6.706 22.322 1.3731 0.3997 -0.8661 32297TIP3 H251515 2.638 6.610 22.208 -0.4596 1.1268 -1.9289 32298TIP3 OH251516 6.440 6.998 22.296 -1.0668 -0.5279 0.5090 32298TIP3 H151517 6.411 7.089 22.288 1.2352 0.3578 1.4183 32298TIP3 H251518 6.513 6.991 22.234 -0.5126 -1.4053 1.2324 32299TIP3 OH251519 1.610 11.147 1.255 -0.2268 -0.4727 -0.0991 32299TIP3 H151520 1.516 11.161 1.245 -0.4973 0.3021 2.6236 32299TIP3 H251521 1.646 11.235 1.265 0.8335 -0.7552 -1.3352 32300TIP3 OH251522 2.295 9.712 2.752 -0.7349 -0.1616 -0.8374 32300TIP3 H151523 2.373 9.678 2.797 -1.4183 -2.2483 -1.1168 32300TIP3 H251524 2.329 9.755 2.674 0.2728 1.0598 0.2303 32301TIP3 OH251525 5.059 5.756 2.823 -0.0236 -0.6105 0.3951 32301TIP3 H151526 5.132 5.765 2.884 -0.3397 1.3681 0.5570 32301TIP3 H251527 5.004 5.688 2.861 0.3704 -0.2076 1.7358 32302TIP3 OH251528 9.638 5.830 3.568 -0.2924 -0.1927 -0.0523 32302TIP3 H151529 9.559 5.806 3.616 -0.9028 0.9332 -0.4753 32302TIP3 H251530 9.686 5.888 3.628 -1.2316 1.5129 -0.8878 32303TIP3 OH251531 8.799 6.007 20.570 -0.1380 0.2263 0.4434 32303TIP3 H151532 8.718 5.957 20.561 -0.1161 0.0238 1.2760 32303TIP3 H251533 8.818 6.005 20.664 -0.3807 2.1632 0.5780 32304TIP3 OH251534 9.951 4.960 20.746 0.4229 0.3330 0.1013 32304TIP3 H151535 9.995 5.035 20.707 0.4202 0.3534 0.1367 32304TIP3 H251536 10.011 4.930 20.815 0.2506 0.5357 0.3424 32305TIP3 OH251537 11.044 1.370 20.241 -0.2776 -0.4712 0.5104 32305TIP3 H151538 11.123 1.392 20.192 -0.0860 1.6099 1.6065 32305TIP3 H251539 10.986 1.445 20.227 -1.6094 -1.4371 0.6680 32306TIP3 OH251540 10.257 1.308 0.187 -0.0129 -0.1849 0.0465 32306TIP3 H151541 10.257 1.277 0.096 -0.8589 -0.7196 0.2129 32306TIP3 H251542 10.346 1.291 0.218 0.7459 1.3689 -1.1067 32307TIP3 OH251543 7.799 7.151 3.330 0.1364 -0.1368 -0.3717 32307TIP3 H151544 7.713 7.179 3.360 0.4497 1.1809 -0.6709 32307TIP3 H251545 7.840 7.114 3.408 -0.9408 -1.4731 -0.3849 32308TIP3 OH251546 2.123 9.014 1.340 -0.2628 0.1316 0.6251 32308TIP3 H151547 2.045 8.981 1.297 -0.5218 0.0829 1.1247 32308TIP3 H251548 2.179 8.937 1.351 0.9459 0.5321 -1.9197 32309TIP3 OH251549 0.428 5.114 0.508 -0.0158 -0.0519 0.2229 32309TIP3 H151550 0.333 5.106 0.513 -0.3193 1.0698 -2.1628 32309TIP3 H251551 0.442 5.197 0.462 2.1631 0.3132 1.4190 32310TIP3 OH251552 9.015 5.881 1.930 -0.3889 0.4551 -1.0441 32310TIP3 H151553 9.056 5.833 1.858 1.4600 1.8573 -1.0201 32310TIP3 H251554 8.956 5.943 1.886 -1.4776 -0.6234 -1.1573 32311TIP3 OH251555 2.699 10.911 22.078 0.2251 0.2065 0.3339 32311TIP3 H151556 2.625 10.969 22.096 0.9523 1.1211 0.4443 32311TIP3 H251557 2.722 10.873 22.163 0.7205 0.9552 0.5452 32312TIP3 OH251558 3.790 -0.020 19.329 0.4905 0.7421 0.0838 32312TIP3 H151559 3.716 0.014 19.278 -0.6587 0.8557 1.7502 32312TIP3 H251560 3.860 0.042 19.313 0.1197 0.8568 -1.2266 32313TIP3 OH251561 7.399 10.489 2.819 -0.4656 0.4123 -0.3418 32313TIP3 H151562 7.375 10.424 2.753 2.9458 -0.5885 -0.7907 32313TIP3 H251563 7.418 10.569 2.769 0.2369 0.2225 -0.3926 32314TIP3 OH251564 6.037 9.168 20.387 -0.1562 -0.4000 0.4421 32314TIP3 H151565 6.102 9.107 20.352 -0.5345 -1.4823 1.5527 32314TIP3 H251566 6.021 9.137 20.476 -0.3759 1.3278 1.0294 32315TIP3 OH251567 4.322 8.252 2.033 0.6899 0.4948 -0.3821 32315TIP3 H151568 4.309 8.161 2.058 1.5440 0.1993 -0.9733 32315TIP3 H251569 4.241 8.277 1.989 -0.3238 0.6334 1.4739 32316TIP3 OH251570 6.868 1.750 -0.006 -0.5779 0.5823 -0.3296 32316TIP3 H151571 6.890 1.667 0.036 -0.5906 1.1191 0.7670 32316TIP3 H251572 6.787 1.778 0.037 -0.6614 1.0972 -0.8062 32317TIP3 OH251573 8.284 2.012 1.670 0.2583 0.2386 0.0321 32317TIP3 H151574 8.189 2.016 1.683 0.1465 -0.2819 -0.5848 32317TIP3 H251575 8.312 2.104 1.672 -0.2051 0.3790 0.5388 32318TIP3 OH251576 5.703 2.390 3.364 -0.3446 -0.0909 -0.5023 32318TIP3 H151577 5.748 2.404 3.280 3.2646 -0.2504 1.2016 32318TIP3 H251578 5.719 2.297 3.384 0.8941 0.4685 1.3487 32319TIP3 OH251579 4.604 9.383 0.949 0.2806 -0.0756 0.4011 32319TIP3 H151580 4.676 9.388 0.887 -0.1012 1.0242 0.0325 32319TIP3 H251581 4.646 9.368 1.034 0.8699 -0.4908 0.0382 32320TIP3 OH251582 10.483 0.303 21.379 0.3175 -0.0306 -0.1079 32320TIP3 H151583 10.457 0.386 21.338 -1.0590 -0.7165 -0.7038 32320TIP3 H251584 10.503 0.326 21.470 -1.4467 0.7512 0.1185 32321TIP3 OH251585 3.552 9.861 0.400 -0.4944 0.1194 0.1286 32321TIP3 H151586 3.542 9.865 0.495 3.4463 1.0753 0.6551 32321TIP3 H251587 3.591 9.775 0.384 -0.6198 0.1874 -0.5762 32322TIP3 OH251588 2.108 8.671 3.874 -0.1329 -0.6257 -0.3021 32322TIP3 H151589 2.073 8.589 3.839 -1.1795 0.0745 -0.9682 32322TIP3 H251590 2.056 8.739 3.832 0.6733 0.3875 0.2858 32323TIP3 OH251591 4.086 4.167 3.301 0.1595 -0.6353 0.0619 32323TIP3 H151592 4.156 4.232 3.307 0.1627 -0.5457 -0.8077 32323TIP3 H251593 4.006 4.219 3.297 0.1613 -0.6828 -0.6301 32324TIP3 OH251594 5.633 10.342 2.792 -0.2888 -0.4962 0.0433 32324TIP3 H151595 5.616 10.273 2.727 -2.5892 1.1996 -1.3193 32324TIP3 H251596 5.723 10.369 2.774 0.6439 -2.9605 0.5418 32325TIP3 OH251597 6.037 5.487 1.276 -0.1319 0.4806 0.1543 32325TIP3 H151598 6.019 5.549 1.346 -1.3906 1.7955 -1.2649 32325TIP3 H251599 5.961 5.428 1.276 1.3211 -1.5637 1.8845 32326TIP3 OH251600 5.768 6.045 0.418 -0.6413 0.6196 0.1269 32326TIP3 H151601 5.786 5.955 0.447 1.0718 1.1607 0.8780 32326TIP3 H251602 5.846 6.070 0.368 -0.5251 2.0940 0.9822 32327TIP3 OH251603 1.650 6.890 1.001 0.3937 0.1003 0.3506 32327TIP3 H151604 1.729 6.876 1.053 -0.5033 -1.0437 1.4820 32327TIP3 H251605 1.581 6.902 1.066 -0.9037 -2.1375 -0.5032 32328TIP3 OH251606 8.387 2.250 2.458 0.2360 -0.5229 -0.5286 32328TIP3 H151607 8.325 2.314 2.422 0.1152 1.1524 2.3083 32328TIP3 H251608 8.473 2.280 2.429 -0.0316 -1.4044 -2.3978 32329TIP3 OH251609 4.914 6.342 3.643 0.3693 -0.4935 -0.0747 32329TIP3 H151610 4.889 6.434 3.649 1.1010 -0.3492 0.9172 32329TIP3 H251611 4.993 6.342 3.590 -0.0966 -0.6574 -0.7932 32330TIP3 OH251612 10.029 10.010 0.295 -0.1220 0.6856 -0.0853 32330TIP3 H151613 10.004 10.071 0.226 -1.1344 2.4830 1.7325 32330TIP3 H251614 9.951 9.955 0.308 -0.7978 1.8654 1.0962 32331TIP3 OH251615 3.888 8.547 20.742 -0.7819 0.6735 -0.2704 32331TIP3 H151616 3.926 8.552 20.654 0.6705 2.5940 0.3781 32331TIP3 H251617 3.832 8.470 20.740 1.8316 -1.3784 -1.8771 32332TIP3 OH251618 9.815 6.256 1.074 -0.7910 -0.4263 0.0226 32332TIP3 H151619 9.870 6.324 1.036 0.3781 -0.7867 1.0094 32332TIP3 H251620 9.823 6.182 1.014 -1.7262 0.1525 -0.8277 32333TIP3 OH251621 9.775 5.615 0.156 -0.2333 0.4022 -0.3662 32333TIP3 H151622 9.748 5.551 0.221 -1.1967 1.6701 0.5420 32333TIP3 H251623 9.766 5.570 0.072 -0.7335 -0.6910 0.2529 32334TIP3 OH251624 10.806 7.434 21.725 0.2804 0.4153 0.9249 32334TIP3 H151625 10.885 7.389 21.755 0.5386 -0.3014 -0.7261 32334TIP3 H251626 10.793 7.402 21.636 -1.1032 1.5688 0.6847 32335TIP3 OH251627 4.883 9.892 19.789 -0.1572 -0.4704 0.2770 32335TIP3 H151628 4.887 9.872 19.882 -1.7152 -2.1163 0.0507 32335TIP3 H251629 4.797 9.934 19.778 -0.9494 -2.2293 -0.6830 32336TIP3 OH251630 8.007 8.458 21.389 -0.1466 -0.2748 0.4198 32336TIP3 H151631 8.082 8.495 21.437 -0.5268 2.0594 -0.6506 32336TIP3 H251632 8.029 8.470 21.297 -1.6516 0.0837 0.0780 32337TIP3 OH251633 11.561 6.753 21.918 0.3572 0.4708 0.0058 32337TIP3 H151634 11.473 6.720 21.902 0.9555 -0.6937 -1.0941 32337TIP3 H251635 11.551 6.848 21.921 -1.2355 0.2942 2.0724 32338TIP3 OH251636 10.692 1.823 3.416 0.1149 0.1712 0.5630 32338TIP3 H151637 10.743 1.818 3.496 -0.0847 -0.4162 0.6585 32338TIP3 H251638 10.754 1.851 3.349 0.4524 -0.0791 0.7710 32339TIP3 OH251639 5.405 3.280 22.436 0.2090 0.7430 0.0326 32339TIP3 H151640 5.398 3.192 22.472 0.0898 0.8606 0.3008 32339TIP3 H251641 5.333 3.286 22.372 1.3017 0.0331 -1.3183 32340TIP3 OH251642 7.221 11.305 1.791 -0.0963 -0.3220 0.2811 32340TIP3 H151643 7.230 11.362 1.867 0.8899 0.3868 -0.3382 32340TIP3 H251644 7.152 11.345 1.738 -0.6072 -0.6743 0.6843 32341TIP3 OH251645 4.372 9.037 21.479 -0.4861 0.0970 0.0242 32341TIP3 H151646 4.321 8.965 21.442 0.0062 0.2005 -0.8914 32341TIP3 H251647 4.372 9.021 21.573 -0.7573 -0.8512 -0.1244 32342TIP3 OH251648 6.276 8.780 22.301 -0.7114 0.3357 -0.0745 32342TIP3 H151649 6.269 8.718 22.228 -1.3622 0.4412 -0.1046 32342TIP3 H251650 6.199 8.836 22.292 -1.1744 -0.0741 1.0922 32343TIP3 OH251651 0.727 5.761 20.727 -0.2842 -0.1571 -0.2180 32343TIP3 H151652 0.697 5.721 20.809 -0.9758 -0.6447 -0.6965 32343TIP3 H251653 0.821 5.741 20.723 -0.2972 -0.3410 0.3324 32344TIP3 OH251654 4.757 2.355 22.218 -0.8321 0.1358 -0.2186 32344TIP3 H151655 4.736 2.425 22.281 -1.0260 0.1515 -0.2983 32344TIP3 H251656 4.691 2.288 22.234 0.3160 -0.7520 0.9658 32345TIP3 OH251657 9.855 11.571 1.248 0.5092 -0.1239 -0.1524 32345TIP3 H151658 9.867 11.554 1.154 2.1756 -1.3546 0.2407 32345TIP3 H251659 9.868 11.486 1.290 -1.9605 0.0263 1.1204 32346TIP3 OH251660 8.252 3.596 0.045 -0.2474 -0.1415 0.0995 32346TIP3 H151661 8.186 3.661 0.067 1.1822 1.1242 0.8213 32346TIP3 H251662 8.281 3.561 0.129 0.2696 -0.4117 -0.1818 32347TIP3 OH251663 3.595 1.547 20.315 -0.2473 0.0297 0.4351 32347TIP3 H151664 3.548 1.609 20.370 -0.1133 1.3606 -0.8685 32347TIP3 H251665 3.563 1.564 20.227 -1.2646 -2.7862 0.1622 32348TIP3 OH251666 5.520 3.934 2.171 -0.0679 0.0486 -0.1139 32348TIP3 H151667 5.456 3.919 2.241 1.2423 0.4464 1.2212 32348TIP3 H251668 5.479 3.896 2.093 -0.6030 -2.5097 1.2963 32349TIP3 OH251669 2.709 4.833 1.945 -0.2719 -0.8575 -0.0236 32349TIP3 H151670 2.624 4.843 1.903 -0.4482 -1.0449 0.2837 32349TIP3 H251671 2.689 4.826 2.039 0.1484 -0.0515 0.1300 32350TIP3 OH251672 2.457 8.416 1.591 -0.2740 -0.1030 -0.5811 32350TIP3 H151673 2.501 8.385 1.512 -0.3372 0.3693 -0.8051 32350TIP3 H251674 2.468 8.511 1.589 1.4588 -0.2099 0.9946 32351TIP3 OH251675 2.147 1.972 3.114 -0.1657 0.4059 -0.4803 32351TIP3 H151676 2.082 2.009 3.174 -0.1826 0.2104 -0.3772 32351TIP3 H251677 2.110 1.888 3.088 0.2765 0.0716 -0.0329 32352TIP3 OH251678 3.287 8.766 21.595 0.2829 -0.4377 0.4791 32352TIP3 H151679 3.366 8.791 21.645 -0.2233 -1.4374 1.8417 32352TIP3 H251680 3.215 8.788 21.653 -0.7039 2.8678 -1.7341 32353TIP3 OH251681 11.226 11.133 2.330 -0.0101 -0.1255 0.4945 32353TIP3 H151682 11.175 11.146 2.410 0.0841 -0.6585 0.6450 32353TIP3 H251683 11.239 11.038 2.325 1.1671 0.0120 0.5845 32354TIP3 OH251684 8.637 9.105 0.574 -0.1492 -0.4176 0.0476 32354TIP3 H151685 8.583 9.033 0.606 1.1636 -1.7168 -0.5337 32354TIP3 H251686 8.699 9.123 0.645 -1.1655 0.9281 0.6325 32355TIP3 OH251687 11.459 9.054 19.893 -0.4818 0.2399 -0.0706 32355TIP3 H151688 11.409 8.982 19.856 -0.9947 0.6596 -0.2145 32355TIP3 H251689 11.532 9.067 19.833 0.2059 -0.8183 0.4988 32356TIP3 OH251690 3.788 6.077 19.526 0.1917 0.3046 -0.1988 32356TIP3 H151691 3.694 6.071 19.544 0.2655 -2.0767 -0.2821 32356TIP3 H251692 3.828 6.086 19.612 -0.0855 0.7916 -0.1191 32357TIP3 OH251693 5.564 2.012 22.392 -0.4133 0.3111 0.1479 32357TIP3 H151694 5.628 2.083 22.387 -0.1332 -0.0259 -1.5647 32357TIP3 H251695 5.538 1.996 22.301 -1.4923 -0.8661 0.6284 32358TIP3 OH251696 10.819 0.440 2.664 0.1215 0.1198 -0.2042 32358TIP3 H151697 10.740 0.385 2.660 -1.1977 1.4382 3.3961 32358TIP3 H251698 10.804 0.508 2.598 -0.9466 -0.5916 -0.7331 32359TIP3 OH251699 4.676 2.127 0.352 1.2281 -0.2159 -0.5007 32359TIP3 H151700 4.693 2.163 0.265 2.3732 1.6774 0.4222 32359TIP3 H251701 4.603 2.179 0.386 -0.6048 -2.3053 -1.0330 32360TIP3 OH251702 6.228 1.005 21.791 -0.3478 -0.3400 -0.3059 32360TIP3 H151703 6.277 1.081 21.823 0.8507 -1.4071 0.5163 32360TIP3 H251704 6.195 0.963 21.871 -0.5678 -0.9627 -0.7182 32361TIP3 OH251705 1.116 4.994 21.844 0.0165 -0.4451 0.1550 32361TIP3 H151706 1.096 4.996 21.750 -0.2782 -0.5681 0.2133 32361TIP3 H251707 1.202 4.953 21.849 0.3344 0.1678 -0.1119 32362TIP3 OH251708 4.928 9.287 19.197 0.2958 0.2600 -0.1557 32362TIP3 H151709 4.851 9.301 19.143 -0.1516 0.0617 0.4203 32362TIP3 H251710 4.971 9.373 19.201 0.2988 0.2911 -0.7564 32363TIP3 OH251711 4.495 10.837 0.285 0.3334 0.2878 0.4261 32363TIP3 H151712 4.535 10.924 0.281 0.0798 0.5131 1.9403 32363TIP3 H251713 4.410 10.852 0.327 0.9414 -0.8561 2.2200 32364TIP3 OH251714 10.449 10.862 3.275 -0.5542 -0.0431 -0.2540 32364TIP3 H151715 10.403 10.832 3.354 -1.6182 0.6797 -0.5793 32364TIP3 H251716 10.383 10.857 3.206 0.1423 0.1089 -0.9410 32365TIP3 OH251717 0.482 1.152 0.515 -0.0033 0.6990 0.6102 32365TIP3 H151718 0.485 1.224 0.578 -0.5471 2.2020 -1.0161 32365TIP3 H251719 0.556 1.168 0.456 0.8991 -1.0511 1.1840 32366TIP3 OH251720 0.094 2.935 22.437 -0.2455 0.4581 0.2857 32366TIP3 H151721 0.162 2.870 22.452 -0.4120 -0.0444 -1.0192 32366TIP3 H251722 0.038 2.931 22.514 -0.8192 -1.6685 -0.1824 32367TIP3 OH251723 6.996 11.515 22.040 -0.2438 -0.2974 0.4699 32367TIP3 H151724 7.040 11.594 22.007 -3.5298 1.8833 0.8345 32367TIP3 H251725 7.028 11.445 21.983 2.2970 1.3609 -0.3377 32368TIP3 OH251726 7.235 11.055 21.867 -0.3831 0.0895 -0.5101 32368TIP3 H151727 7.297 10.983 21.876 -1.2111 -0.5808 -0.0472 32368TIP3 H251728 7.180 11.049 21.945 -0.9358 0.7653 -0.8396 32369TIP3 OH251729 6.482 1.987 19.639 0.1131 0.2743 -0.1802 32369TIP3 H151730 6.510 1.895 19.648 0.4587 0.4674 0.9501 32369TIP3 H251731 6.480 2.003 19.545 -1.0953 -1.2432 -0.4492 32370TIP3 OH251732 11.085 6.247 0.699 0.2598 0.2475 -0.1260 32370TIP3 H151733 11.155 6.285 0.645 0.8002 -1.2832 -0.5353 32370TIP3 H251734 11.126 6.172 0.741 -1.4442 -1.4769 -1.3870 32371TIP3 OH251735 2.761 3.424 22.074 -0.5294 0.3435 -0.5130 32371TIP3 H151736 2.703 3.499 22.063 -0.2947 0.5554 -0.3248 32371TIP3 H251737 2.848 3.463 22.089 -0.8040 0.1283 2.2277 32372TIP3 OH251738 8.830 1.377 21.432 -0.0280 -0.4405 0.3777 32372TIP3 H151739 8.885 1.310 21.471 0.5580 0.2725 0.8125 32372TIP3 H251740 8.804 1.342 21.347 0.1984 -1.2447 0.6360 32373TIP3 OH251741 10.182 3.463 21.239 0.3890 -0.4565 0.5848 32373TIP3 H151742 10.086 3.465 21.248 0.4682 0.9307 1.4211 32373TIP3 H251743 10.210 3.394 21.300 -0.0375 -0.3350 0.9267 32374TIP3 OH251744 6.391 11.027 22.287 0.4578 0.1037 -0.2330 32374TIP3 H151745 6.332 11.004 22.358 -1.1417 0.4105 -1.4162 32374TIP3 H251746 6.348 10.995 22.208 2.2042 -0.2627 -1.1016 32375TIP3 OH251747 8.445 9.706 0.090 0.1358 0.1497 -0.0937 32375TIP3 H151748 8.484 9.791 0.110 1.7914 -0.4529 -0.6144 32375TIP3 H251749 8.420 9.671 0.175 -0.0992 0.9419 0.1693 32376TIP3 OH251750 8.669 10.124 2.407 0.1713 -0.2787 0.0615 32376TIP3 H151751 8.718 10.205 2.419 -0.2632 0.0411 -0.2518 32376TIP3 H251752 8.583 10.153 2.377 -0.6194 -0.7390 1.7256 32377TIP3 OH251753 6.117 10.583 2.314 -0.2772 0.3740 0.0706 32377TIP3 H151754 6.176 10.561 2.387 -0.9537 -0.1162 0.4706 32377TIP3 H251755 6.102 10.677 2.324 0.2632 0.4664 0.0859 32378TIP3 OH251756 4.613 9.860 19.475 0.0828 0.3322 -1.0411 32378TIP3 H151757 4.649 9.771 19.473 0.7115 0.6000 -2.3020 32378TIP3 H251758 4.533 9.851 19.527 1.0939 -0.5891 0.4476 32379TIP3 OH251759 5.812 9.681 21.330 0.3254 0.3577 -0.1554 32379TIP3 H151760 5.814 9.603 21.275 -3.9876 0.1113 -0.3317 32379TIP3 H251761 5.759 9.655 21.407 0.4049 2.5541 0.7174 32380TIP3 OH251762 8.318 0.792 1.682 0.0870 0.1423 0.3020 32380TIP3 H151763 8.300 0.862 1.620 -0.4461 -1.2723 -1.2392 32380TIP3 H251764 8.407 0.810 1.713 1.6875 -0.6843 -3.2769 32381TIP3 OH251765 5.639 8.442 21.527 -0.0422 0.2287 0.5611 32381TIP3 H151766 5.632 8.483 21.441 -0.7451 0.6070 0.7895 32381TIP3 H251767 5.724 8.399 21.526 0.5923 1.4538 0.2060 32382TIP3 OH251768 7.751 10.005 0.423 0.1705 0.2802 0.0892 32382TIP3 H151769 7.726 10.079 0.368 -0.9075 0.4313 0.7435 32382TIP3 H251770 7.680 9.941 0.410 -0.4332 0.5647 1.7329 32383TIP3 OH251771 3.722 4.470 3.003 0.1391 0.3117 -0.3994 32383TIP3 H151772 3.640 4.422 3.018 1.3880 -1.5636 0.7631 32383TIP3 H251773 3.732 4.470 2.908 0.1177 -1.8562 -0.4626 32384TIP3 OH251774 11.075 11.305 22.248 -0.0007 0.1598 -0.1182 32384TIP3 H151775 11.072 11.324 22.342 0.3138 -1.4046 0.2435 32384TIP3 H251776 11.070 11.391 22.206 -1.1373 0.8371 1.2928 32385TIP3 OH251777 0.522 0.683 21.002 0.0389 -0.0632 -0.4577 32385TIP3 H151778 0.435 0.721 20.989 0.0013 0.4882 1.2369 32385TIP3 H251779 0.508 0.589 20.997 -0.1464 0.0216 -3.0071 32386TIP3 OH251780 1.716 6.284 2.160 0.1449 -0.2531 0.2725 32386TIP3 H151781 1.640 6.305 2.214 0.0760 1.9335 -0.5710 32386TIP3 H251782 1.692 6.203 2.115 -1.2860 -0.1213 0.7378 32387TIP3 OH251783 9.760 5.176 3.027 -0.7167 -1.3211 -0.0832 32387TIP3 H151784 9.824 5.177 2.955 -0.2759 -1.7283 0.2950 32387TIP3 H251785 9.800 5.228 3.096 -1.4660 -0.3059 -0.3951 32388TIP3 OH251786 0.772 3.206 1.051 0.2953 0.4860 -0.0353 32388TIP3 H151787 0.774 3.207 0.956 -0.9794 -1.5112 -0.1498 32388TIP3 H251788 0.810 3.121 1.075 0.3658 0.8433 1.2308 32389TIP3 OH251789 2.487 11.347 3.327 -0.0218 0.4068 0.2069 32389TIP3 H151790 2.432 11.306 3.261 0.4360 0.7673 -0.4117 32389TIP3 H251791 2.563 11.289 3.335 -0.7283 -0.3972 1.4776 32390TIP3 OH251792 2.628 6.271 21.907 -0.5121 -0.1578 -0.3893 32390TIP3 H151793 2.562 6.210 21.941 -1.4914 1.2954 0.4056 32390TIP3 H251794 2.600 6.289 21.818 -1.5322 0.8543 0.1093 32391TIP3 OH251795 8.877 10.619 2.630 -0.3796 0.0436 0.2716 32391TIP3 H151796 8.933 10.695 2.643 1.4069 -1.3202 1.0200 32391TIP3 H251797 8.791 10.655 2.610 0.3558 2.2377 0.8255 32392TIP3 OH251798 1.640 4.139 20.040 0.2408 -0.3207 0.4952 32392TIP3 H151799 1.569 4.179 20.091 0.4376 -0.2174 0.6931 32392TIP3 H251800 1.599 4.066 19.995 -0.9644 2.0956 -2.6630 32393TIP3 OH251801 6.151 7.658 1.905 0.0573 0.6034 0.0270 32393TIP3 H151802 6.157 7.753 1.897 -1.7723 0.9157 1.6234 32393TIP3 H251803 6.200 7.637 1.984 0.5979 0.1717 -0.4121 32394TIP3 OH251804 8.000 0.130 2.947 -0.0378 0.6674 -0.1144 32394TIP3 H151805 7.907 0.131 2.970 -0.3288 -0.3070 -1.1729 32394TIP3 H251806 8.043 0.087 3.021 -0.5546 0.2194 -0.0723 32395TIP3 OH251807 4.734 7.369 2.677 0.3149 0.1952 -0.0543 32395TIP3 H151808 4.759 7.443 2.732 0.8716 0.0110 -0.0545 32395TIP3 H251809 4.805 7.306 2.688 0.0306 -0.1807 -0.3519 32396TIP3 OH251810 9.122 8.339 1.370 0.0983 -0.0494 0.3112 32396TIP3 H151811 9.097 8.251 1.399 -1.1299 0.0644 -0.3452 32396TIP3 H251812 9.204 8.326 1.322 -0.7500 -1.0533 -0.9266 32397TIP3 OH251813 3.165 5.825 4.029 0.7862 0.4572 0.1307 32397TIP3 H151814 3.153 5.920 4.018 1.0765 0.6951 1.6566 32397TIP3 H251815 3.194 5.815 4.120 0.8693 -1.0950 -0.0448 32398TIP3 OH251816 10.281 5.586 0.621 0.2312 0.0923 -0.1831 32398TIP3 H151817 10.284 5.668 0.670 -1.9279 0.7877 -1.0905 32398TIP3 H251818 10.214 5.534 0.664 0.7597 -0.7302 -0.3280 32399TIP3 OH251819 0.179 5.098 2.337 0.3243 0.7437 0.1587 32399TIP3 H151820 0.167 5.179 2.288 0.4764 0.4073 -0.4436 32399TIP3 H251821 0.149 5.119 2.426 -2.9353 0.5152 -0.7776 32400TIP3 OH251822 11.503 2.393 2.858 0.0463 0.4964 0.1727 32400TIP3 H151823 11.528 2.323 2.918 0.2848 1.3151 1.0580 32400TIP3 H251824 11.573 2.395 2.793 -0.0744 -0.2225 0.0157 32401TIP3 OH251825 9.462 2.681 2.492 -0.3139 0.0422 -0.3934 32401TIP3 H151826 9.525 2.658 2.424 -0.2507 -2.2743 0.3721 32401TIP3 H251827 9.504 2.656 2.574 -1.7965 -0.6239 0.2062 32402TIP3 OH251828 6.564 1.223 22.494 -0.0427 -0.6293 -0.1579 32402TIP3 H151829 6.632 1.164 22.527 -0.3497 -1.8354 -1.5997 32402TIP3 H251830 6.611 1.284 22.437 -0.0282 -0.7487 -0.2704 32403TIP3 OH251831 4.385 10.076 21.788 0.0770 -0.1474 0.1170 32403TIP3 H151832 4.415 10.119 21.868 0.2640 -0.6819 0.3340 32403TIP3 H251833 4.434 10.119 21.718 0.1955 0.0530 0.3241 32404TIP3 OH251834 5.817 0.025 2.401 0.0735 0.0772 0.0554 32404TIP3 H151835 5.855 0.019 2.489 0.1778 0.4323 0.0352 32404TIP3 H251836 5.881 -0.018 2.345 0.7589 1.2140 -0.0689 32405TIP3 OH251837 2.809 0.042 1.371 -0.3511 0.3620 0.6381 32405TIP3 H151838 2.893 0.067 1.410 0.0626 4.0893 -2.1288 32405TIP3 H251839 2.831 -0.027 1.308 0.3584 0.3025 0.9469 32406TIP3 OH251840 8.881 10.198 3.536 0.6926 0.2940 0.5381 32406TIP3 H151841 8.944 10.270 3.538 -1.7056 2.5795 0.0825 32406TIP3 H251842 8.900 10.151 3.455 -0.0073 2.7814 -1.1757 32407TIP3 OH251843 0.509 7.597 21.504 -0.1975 -0.1739 -0.0138 32407TIP3 H151844 0.443 7.665 21.491 -1.1044 -1.4373 -2.7611 32407TIP3 H251845 0.466 7.531 21.558 -0.3965 0.0169 0.0601 32408TIP3 OH251846 7.151 3.063 22.148 -0.1956 -0.7295 -0.0294 32408TIP3 H151847 7.184 3.021 22.069 -1.0618 0.1070 -0.8603 32408TIP3 H251848 7.070 3.107 22.121 -0.1490 0.1578 1.1459 32409TIP3 OH251849 10.796 6.557 0.237 0.8740 -0.3322 -0.6905 32409TIP3 H151850 10.739 6.594 0.169 0.1718 -0.6678 -0.3060 32409TIP3 H251851 10.761 6.468 0.251 0.0054 0.2366 1.1687 32410TIP3 OH251852 2.336 1.704 2.965 -0.2455 0.5517 0.0610 32410TIP3 H151853 2.258 1.673 3.009 0.3940 -2.1379 -0.5368 32410TIP3 H251854 2.306 1.733 2.879 -0.5736 -0.9507 -0.3602 32411TIP3 OH251855 7.636 10.016 19.481 -0.3925 0.0891 0.4253 32411TIP3 H151856 7.575 9.962 19.533 -1.1297 -1.4233 -1.8607 32411TIP3 H251857 7.715 9.963 19.476 -0.2560 0.3200 0.1674 32412TIP3 OH251858 4.787 11.288 0.632 -0.2774 -0.4452 -0.4777 32412TIP3 H151859 4.830 11.240 0.704 -1.5228 0.7276 1.1010 32412TIP3 H251860 4.754 11.219 0.574 -0.8630 -1.5027 1.0488 32413TIP3 OH251861 7.350 0.962 19.458 0.6785 0.4514 0.1084 32413TIP3 H151862 7.371 1.056 19.458 0.1189 0.5836 0.5348 32413TIP3 H251863 7.263 0.957 19.419 0.9858 0.0356 -0.5345 32414TIP3 OH251864 0.282 8.719 3.778 -0.4543 0.4901 -0.3012 32414TIP3 H151865 0.313 8.791 3.832 -1.0000 1.0769 -0.7435 32414TIP3 H251866 0.263 8.760 3.693 -0.9277 -0.1387 -0.5061 32415TIP3 OH251867 7.370 9.469 3.912 -0.2099 -0.0340 -0.1846 32415TIP3 H151868 7.407 9.477 3.824 -0.7805 0.3938 -0.3918 32415TIP3 H251869 7.332 9.555 3.930 -1.7718 -0.6782 -0.2827 32416TIP3 OH251870 10.487 1.303 0.950 0.0251 0.4962 -0.4195 32416TIP3 H151871 10.486 1.319 1.044 0.6597 0.3854 -0.3899 32416TIP3 H251872 10.416 1.357 0.916 -0.2192 0.5246 0.1252 32417TIP3 OH251873 9.636 4.929 3.037 -0.9486 0.8400 0.1016 32417TIP3 H151874 9.664 4.860 2.976 -1.5780 1.9786 -1.5650 32417TIP3 H251875 9.677 5.008 3.003 -2.2470 1.7048 0.4643 32418TIP3 OH251876 3.401 0.741 20.482 -0.2903 0.3035 -0.0309 32418TIP3 H151877 3.327 0.766 20.427 0.2022 1.0815 -0.3548 32418TIP3 H251878 3.365 0.742 20.571 -0.9674 -0.5121 -0.2796 32419TIP3 OH251879 2.393 4.350 21.316 -0.0436 0.3444 -0.1379 32419TIP3 H151880 2.401 4.437 21.354 1.5921 1.2080 -2.2774 32419TIP3 H251881 2.304 4.322 21.337 -0.8017 2.7552 0.1079 32420TIP3 OH251882 2.275 6.100 0.369 0.4028 -0.1570 0.1709 32420TIP3 H151883 2.181 6.118 0.367 0.3193 -0.5778 -1.8210 32420TIP3 H251884 2.311 6.163 0.432 -1.0333 0.9110 -0.0423 32421TIP3 OH251885 7.499 1.544 22.415 -0.3724 0.2826 0.1822 32421TIP3 H151886 7.522 1.623 22.464 0.4296 0.1323 0.0615 32421TIP3 H251887 7.452 1.490 22.478 -1.2445 0.9994 0.1662 32422TIP3 OH251888 8.691 8.548 19.864 0.1867 -0.1369 -0.2330 32422TIP3 H151889 8.727 8.607 19.930 -1.0173 -0.5499 0.8397 32422TIP3 H251890 8.730 8.463 19.886 -0.0835 -0.2417 -0.1569 32423TIP3 OH251891 2.658 2.526 20.397 -0.6770 -0.5081 -0.2799 32423TIP3 H151892 2.662 2.432 20.383 1.6490 -0.8478 1.8693 32423TIP3 H251893 2.736 2.560 20.353 -1.3385 0.4007 -0.7854 32424TIP3 OH251894 6.614 0.758 21.173 -0.1874 0.2802 -0.0031 32424TIP3 H151895 6.642 0.668 21.191 0.5770 0.5899 0.3700 32424TIP3 H251896 6.538 0.770 21.230 -0.2676 -0.1100 -0.0205 32425TIP3 OH251897 8.817 8.313 2.468 0.3159 -0.2232 -0.7365 32425TIP3 H151898 8.816 8.408 2.467 0.0503 -0.1651 1.2543 32425TIP3 H251899 8.903 8.289 2.432 0.9974 0.8208 0.1534 32426TIP3 OH251900 10.972 1.568 0.882 -0.6377 0.0667 -0.2783 32426TIP3 H151901 11.042 1.581 0.946 0.7521 -1.1074 -1.4941 32426TIP3 H251902 10.896 1.544 0.935 0.0267 0.7392 1.0321 32427TIP3 OH251903 5.864 5.487 4.129 0.0782 0.3634 0.1539 32427TIP3 H151904 5.830 5.549 4.194 0.2508 0.4529 0.1607 32427TIP3 H251905 5.872 5.404 4.176 -0.2057 0.3201 0.1304 32428TIP3 OH251906 4.438 5.257 21.794 0.2201 0.0767 -0.3360 32428TIP3 H151907 4.464 5.340 21.834 -1.2216 0.3877 -0.0009 32428TIP3 H251908 4.500 5.246 21.721 -0.8245 2.5363 -1.7193 32429TIP3 OH251909 10.241 6.925 1.438 -0.1619 -0.4794 -0.3013 32429TIP3 H151910 10.179 6.994 1.413 -1.3598 -1.4777 -0.1796 32429TIP3 H251911 10.227 6.913 1.532 0.3096 -0.6249 -0.2486 32430TIP3 OH251912 5.577 10.643 20.675 -0.4767 0.2635 0.2512 32430TIP3 H151913 5.498 10.601 20.708 -0.3274 1.0404 1.7016 32430TIP3 H251914 5.550 10.688 20.595 -1.1894 -0.5360 0.0407 32431TIP3 OH251915 3.606 6.206 1.377 -0.0392 -0.0535 -0.7096 32431TIP3 H151916 3.524 6.243 1.344 -0.4856 -0.2649 0.1406 32431TIP3 H251917 3.670 6.276 1.365 -0.8897 1.0711 0.9551 32432TIP3 OH251918 9.485 9.371 19.766 0.5803 -0.7993 0.3992 32432TIP3 H151919 9.453 9.389 19.854 0.9095 0.8121 0.2261 32432TIP3 H251920 9.564 9.424 19.758 -0.0610 0.0125 -1.2330 32433TIP3 OH251921 2.872 8.059 20.200 -0.2966 0.2902 -0.3036 32433TIP3 H151922 2.918 7.993 20.147 0.5636 0.6275 0.0189 32433TIP3 H251923 2.940 8.119 20.229 -1.0815 1.3767 -0.6414 32434TIP3 OH251924 2.130 5.004 3.317 0.3610 0.4131 -0.0614 32434TIP3 H151925 2.056 4.987 3.259 1.2945 -0.8212 -0.9430 32434TIP3 H251926 2.096 5.065 3.382 -1.3735 0.0287 -0.5546 32435TIP3 OH251927 1.462 6.918 2.647 -0.6317 -0.2551 0.2650 32435TIP3 H151928 1.454 6.976 2.571 -0.0255 -2.8272 -1.9131 32435TIP3 H251929 1.485 6.977 2.719 -0.2404 2.2184 -1.7219 32436TIP3 OH251930 2.203 6.519 19.951 0.3872 0.4152 0.0103 32436TIP3 H151931 2.181 6.581 19.881 0.1963 -0.4389 -0.7059 32436TIP3 H251932 2.119 6.484 19.980 0.4200 1.1520 1.0569 32437TIP3 OH251933 2.232 7.252 19.707 0.4304 -0.0981 0.2796 32437TIP3 H151934 2.261 7.182 19.766 0.2306 0.9131 1.6134 32437TIP3 H251935 2.149 7.282 19.744 0.7106 1.1056 -0.0475 32438TIP3 OH251936 4.792 4.407 0.301 -0.2583 0.2409 -0.6975 32438TIP3 H151937 4.794 4.493 0.258 0.4684 -0.0981 -1.3644 32438TIP3 H251938 4.869 4.362 0.268 0.0800 -0.2041 0.6484 32439TIP3 OH251939 9.748 9.605 2.027 -0.4843 -0.2820 -0.4394 32439TIP3 H151940 9.762 9.684 2.079 0.1035 0.4268 -1.6095 32439TIP3 H251941 9.799 9.538 2.072 -0.2826 0.2184 0.0960 32440TIP3 OH251942 7.287 1.475 0.580 -0.0768 0.0603 0.7028 32440TIP3 H151943 7.381 1.458 0.572 0.1943 1.9471 -0.6660 32440TIP3 H251944 7.272 1.483 0.675 0.7986 -1.8031 1.0472 32441TIP3 OH251945 7.907 9.859 3.130 -0.3293 -0.7309 0.3620 32441TIP3 H151946 7.813 9.876 3.120 -0.2424 0.5948 1.4085 32441TIP3 H251947 7.941 9.940 3.168 1.2480 -1.1955 -0.0079 32442TIP3 OH251948 6.736 6.891 21.141 -0.1152 -0.1661 -0.3459 32442TIP3 H151949 6.731 6.819 21.204 0.0496 -1.1055 -1.3665 32442TIP3 H251950 6.750 6.969 21.194 -0.8660 -0.8041 0.8387 32443TIP3 OH251951 0.681 0.812 0.400 0.2321 0.5930 -0.2258 32443TIP3 H151952 0.662 0.728 0.357 0.2910 -0.5489 1.8521 32443TIP3 H251953 0.603 0.831 0.452 0.6329 1.2861 0.1309 32444TIP3 OH251954 1.873 5.711 20.812 0.5335 0.3154 -0.3821 32444TIP3 H151955 1.802 5.752 20.764 -0.6539 -0.4825 0.6179 32444TIP3 H251956 1.829 5.654 20.876 2.0722 -0.7789 -0.2287 32445TIP3 OH251957 3.182 1.371 20.530 0.1508 -0.2614 -0.1521 32445TIP3 H151958 3.217 1.450 20.489 -1.3421 0.9428 0.7627 32445TIP3 H251959 3.122 1.334 20.464 0.8412 -0.6446 -0.5755 32446TIP3 OH251960 3.186 9.741 20.037 -0.4995 -0.2105 -0.4537 32446TIP3 H151961 3.107 9.778 20.078 -0.4233 -1.0542 0.4914 32446TIP3 H251962 3.255 9.758 20.101 -0.4518 -1.8887 -0.0226 32447TIP3 OH251963 4.436 8.055 2.452 -0.0825 -0.2800 -0.4704 32447TIP3 H151964 4.433 7.980 2.393 3.0218 -0.4023 -0.6078 32447TIP3 H251965 4.382 8.029 2.527 -2.9088 -0.6952 -2.4533 32448TIP3 OH251966 0.101 0.328 2.159 0.3645 0.4209 0.1544 32448TIP3 H151967 0.123 0.358 2.248 0.2101 1.9545 -0.2974 32448TIP3 H251968 0.005 0.319 2.160 0.4013 -0.0032 0.2585 32449TIP3 OH251969 10.968 7.888 19.351 0.2813 0.3058 0.1310 32449TIP3 H151970 10.984 7.797 19.375 0.2306 0.0018 -0.9373 32449TIP3 H251971 11.052 7.918 19.316 0.1751 0.5394 0.0792 32450TIP3 OH251972 8.800 7.328 2.452 -0.2504 0.6199 0.0121 32450TIP3 H151973 8.874 7.268 2.447 -0.0315 0.8828 0.0848 32450TIP3 H251974 8.748 7.295 2.525 -0.4924 0.1161 -0.3822 32451TIP3 OH251975 11.470 5.000 0.537 -0.2152 0.0890 -0.3590 32451TIP3 H151976 11.458 5.086 0.578 2.6825 1.1545 -1.4742 32451TIP3 H251977 11.388 4.985 0.490 -0.3723 2.8781 -1.1695 32452TIP3 OH251978 3.171 9.210 22.220 0.0321 0.0561 -0.1430 32452TIP3 H151979 3.156 9.156 22.142 -1.7578 0.7851 -0.3466 32452TIP3 H251980 3.098 9.191 22.277 1.3656 -0.5130 1.4552 32453TIP3 OH251981 3.496 2.202 22.264 -0.1867 0.5061 0.2415 32453TIP3 H151982 3.410 2.239 22.243 -0.6655 -0.1556 0.9845 32453TIP3 H251983 3.481 2.108 22.270 0.6089 0.3757 0.3143 32454TIP3 OH251984 3.324 6.472 2.843 0.9441 -0.6414 -0.1800 32454TIP3 H151985 3.346 6.565 2.835 0.4529 -0.3727 1.3762 32454TIP3 H251986 3.376 6.441 2.917 -0.2453 -1.1561 0.4667 32455TIP3 OH251987 0.204 7.508 0.594 -0.2574 0.4065 0.1351 32455TIP3 H151988 0.230 7.492 0.503 0.1326 0.9755 0.1438 32455TIP3 H251989 0.217 7.423 0.637 1.1352 0.5325 0.0230 32456TIP3 OH251990 7.796 2.670 20.714 0.0779 0.1312 0.7442 32456TIP3 H151991 7.825 2.617 20.789 -2.3607 -2.2767 0.1716 32456TIP3 H251992 7.705 2.691 20.733 -0.8960 -1.2662 -1.8101 32457TIP3 OH251993 8.536 2.022 20.656 0.3172 0.9640 0.7600 32457TIP3 H151994 8.619 2.066 20.674 0.0538 2.9224 -2.0093 32457TIP3 H251995 8.560 1.942 20.610 0.7999 2.5277 -1.9409 32458TIP3 OH251996 8.250 5.929 19.778 0.0121 0.0355 -0.8441 32458TIP3 H151997 8.336 5.904 19.745 1.7849 3.1689 0.8986 32458TIP3 H251998 8.207 5.970 19.704 1.2360 1.0051 -1.0582 32459TIP3 OH251999 5.862 5.686 3.462 0.0253 0.2582 0.1646 32459TIP3 H152000 5.894 5.611 3.412 -0.1867 -0.8164 1.5815 32459TIP3 H252001 5.780 5.656 3.501 -0.7329 1.6686 -0.2389 32460TIP3 OH252002 9.792 3.415 20.011 -0.3897 -0.2097 -0.7103 32460TIP3 H152003 9.843 3.457 20.080 -0.2081 -1.3911 -0.0913 32460TIP3 H252004 9.769 3.486 19.951 -0.2864 0.8010 0.3946 32461TIP3 OH252005 6.393 9.427 20.799 0.2803 0.7215 -0.2829 32461TIP3 H152006 6.424 9.343 20.834 -2.4782 -0.4334 -0.3537 32461TIP3 H252007 6.369 9.407 20.708 -2.1681 1.0149 0.2272 32462TIP3 OH252008 7.786 2.736 19.495 -0.0557 0.6123 -0.3585 32462TIP3 H152009 7.751 2.682 19.566 0.0976 0.2631 -0.5408 32462TIP3 H252010 7.880 2.720 19.497 -0.1680 -0.3803 -1.4077 32463TIP3 OH252011 8.233 4.755 0.336 -0.1872 -0.3326 0.4062 32463TIP3 H152012 8.170 4.819 0.304 0.3767 0.3561 0.6488 32463TIP3 H252013 8.207 4.673 0.294 -1.9889 -0.3425 1.4865 32464TIP3 OH252014 0.146 5.107 19.905 0.4182 -1.1439 -0.0253 32464TIP3 H152015 0.051 5.106 19.896 0.1456 -0.5577 2.2574 32464TIP3 H252016 0.171 5.015 19.911 0.0646 -1.3152 -1.0099 32465TIP3 OH252017 9.719 8.767 19.994 -0.4634 0.0378 0.4110 32465TIP3 H152018 9.794 8.711 20.015 -0.3399 0.0051 -0.1046 32465TIP3 H252019 9.643 8.709 20.001 -0.2384 -0.4722 -1.1620 32466TIP3 OH252020 5.462 9.684 0.052 0.0491 -0.4593 -0.6699 32466TIP3 H152021 5.435 9.667 -0.038 -0.7954 -1.8868 -0.1756 32466TIP3 H252022 5.391 9.736 0.090 0.9894 1.2652 -1.1502 32467TIP3 OH252023 7.695 11.094 21.682 0.2024 -0.3506 0.2266 32467TIP3 H152024 7.632 11.027 21.655 -0.2598 -0.3484 1.2347 32467TIP3 H252025 7.693 11.159 21.611 1.1446 -1.6894 -1.0837 32468TIP3 OH252026 4.997 5.501 0.640 -0.3533 -0.3568 0.5267 32468TIP3 H152027 4.955 5.520 0.557 -0.7678 -1.0728 0.5634 32468TIP3 H252028 4.993 5.405 0.648 0.0465 -0.3294 1.1764 32469TIP3 OH252029 7.891 10.717 19.219 -0.0828 0.2815 -0.4171 32469TIP3 H152030 7.949 10.641 19.225 -0.9886 -0.3933 -0.0023 32469TIP3 H252031 7.949 10.792 19.231 0.7863 -0.3535 -0.5543 32470TIP3 OH252032 6.407 1.523 20.968 -0.1927 0.1523 -0.2526 32470TIP3 H152033 6.399 1.464 20.893 -0.1230 1.3319 -1.2220 32470TIP3 H252034 6.477 1.486 21.021 -0.5443 -0.9434 -0.5302 32471TIP3 OH252035 4.217 0.533 21.168 0.0778 0.5507 0.0901 32471TIP3 H152036 4.251 0.450 21.201 -0.2134 0.4246 0.0789 32471TIP3 H252037 4.170 0.509 21.087 0.8752 0.8661 -0.4814 32472TIP3 OH252038 10.373 1.615 3.968 0.2868 0.8492 -0.0542 32472TIP3 H152039 10.455 1.662 3.957 1.2019 -0.7787 -0.5417 32472TIP3 H252040 10.306 1.683 3.965 1.5580 2.1455 -0.3513 32473TIP3 OH252041 7.939 10.999 20.187 -0.1912 -0.0859 0.6070 32473TIP3 H152042 8.030 10.984 20.159 -0.3444 0.9290 -0.5332 32473TIP3 H252043 7.887 10.982 20.108 -1.0300 -0.8918 1.3201 32474TIP3 OH252044 4.923 4.477 19.777 -0.3472 -0.1861 0.1541 32474TIP3 H152045 4.999 4.488 19.720 -0.0642 -0.1836 0.5289 32474TIP3 H252046 4.934 4.544 19.845 -0.4618 -0.4669 0.4497 32475TIP3 OH252047 3.644 2.695 3.425 -0.1407 -0.1732 -0.1899 32475TIP3 H152048 3.664 2.753 3.351 -0.0772 -1.6747 -1.3988 32475TIP3 H252049 3.552 2.670 3.412 0.5423 -2.4165 -1.2563 32476TIP3 OH252050 7.281 6.457 1.419 -0.6228 -0.6370 -0.1238 32476TIP3 H152051 7.337 6.386 1.450 -2.7014 -2.1583 0.3197 32476TIP3 H252052 7.279 6.519 1.492 2.0667 0.5536 -0.9051 32477TIP3 OH252053 0.059 0.122 3.353 -0.0673 -0.1503 0.0558 32477TIP3 H152054 0.029 0.192 3.295 0.7406 0.1891 0.0335 32477TIP3 H252055 -0.011 0.057 3.351 0.9633 -1.3389 -3.2203 32478TIP3 OH252056 6.472 11.246 3.215 0.4284 0.0418 -0.3608 32478TIP3 H152057 6.461 11.335 3.250 0.0093 0.0581 -0.5317 32478TIP3 H252058 6.419 11.245 3.135 0.1206 -0.4860 -0.1485 32479TIP3 OH252059 7.846 5.613 21.286 -0.3728 0.3178 0.6059 32479TIP3 H152060 7.879 5.556 21.217 -1.5047 -0.6482 0.8125 32479TIP3 H252061 7.769 5.567 21.319 0.1603 0.7174 2.5451 32480TIP3 OH252062 7.265 6.807 20.332 0.1903 -0.3729 -0.3673 32480TIP3 H152063 7.225 6.831 20.415 -0.8011 -0.4985 -0.8027 32480TIP3 H252064 7.249 6.882 20.275 -0.6063 -0.9601 -0.9400 32481TIP3 OH252065 4.249 5.038 21.528 0.5923 0.7922 -0.1064 32481TIP3 H152066 4.221 5.074 21.612 1.1483 -0.3533 0.5905 32481TIP3 H252067 4.174 5.051 21.470 0.4648 2.2665 0.3385 32482TIP3 OH252068 6.048 4.229 19.635 -0.1160 -0.2025 0.1824 32482TIP3 H152069 6.115 4.235 19.567 -0.5162 1.9460 -0.1119 32482TIP3 H252070 5.971 4.196 19.590 -0.2630 0.8176 -0.3375 32483TIP3 OH252071 6.457 0.934 0.881 0.0240 0.0770 -0.1250 32483TIP3 H152072 6.525 0.991 0.846 -0.0219 -0.8635 -1.8455 32483TIP3 H252073 6.492 0.845 0.867 -0.4043 -0.3679 1.4312 32484TIP3 OH252074 0.567 0.454 21.821 0.3586 0.1565 -0.3730 32484TIP3 H152075 0.502 0.403 21.869 -0.4059 -1.0225 -2.5144 32484TIP3 H252076 0.650 0.413 21.841 0.3475 0.9441 1.4683 32485TIP3 OH252077 8.251 10.961 19.738 0.4261 0.7265 -0.0814 32485TIP3 H152078 8.179 10.936 19.796 0.0802 1.7963 -0.0403 32485TIP3 H252079 8.308 10.883 19.736 -0.6340 -0.0685 0.0132 32486TIP3 OH252080 1.181 1.102 18.376 0.2220 -0.0335 -0.0347 32486TIP3 H152081 1.146 1.079 18.463 -0.6861 -1.0352 -0.6456 32486TIP3 H252082 1.111 1.154 18.336 0.7019 0.5505 -0.1276 32487TIP3 OH252083 10.506 7.339 4.371 -0.0583 -0.4770 0.3926 32487TIP3 H152084 10.522 7.245 4.361 1.7475 0.0266 -2.6277 32487TIP3 H252085 10.585 7.381 4.337 -1.3316 2.1721 0.4234 32488TIP3 OH252086 5.198 10.568 3.742 0.2512 0.0857 -0.4697 32488TIP3 H152087 5.116 10.613 3.721 -0.4640 0.4900 2.7567 32488TIP3 H252088 5.180 10.476 3.722 0.4028 0.5802 -3.3693 32489TIP3 OH252089 9.144 3.626 1.658 -0.5340 0.2229 0.2053 32489TIP3 H152090 9.209 3.628 1.728 -0.2703 0.7151 -0.0446 32489TIP3 H252091 9.092 3.706 1.671 1.5205 2.0755 -1.9933 32490TIP3 OH252092 8.074 9.601 0.483 -0.0409 0.5604 0.0832 32490TIP3 H152093 8.066 9.696 0.487 -2.6937 0.4263 0.1965 32490TIP3 H252094 7.983 9.570 0.479 0.7448 -1.8634 -2.3570 32491TIP3 OH252095 4.960 1.171 20.987 0.1404 -0.0117 -0.6573 32491TIP3 H152096 4.915 1.231 21.045 -0.1069 0.2211 -1.0868 32491TIP3 H252097 4.918 1.183 20.902 0.6974 -0.1256 -0.9603 32492TIP3 OH252098 11.180 1.539 1.880 0.2738 -0.2624 -0.2981 32492TIP3 H152099 11.216 1.581 1.958 -2.7031 -0.5898 1.4191 32492TIP3 H252100 11.246 1.475 1.855 1.2571 -0.3186 2.1444 32493TIP3 OH252101 0.625 1.207 19.524 -0.2864 0.2290 -0.1677 32493TIP3 H152102 0.572 1.127 19.516 1.3726 -0.8942 -0.4245 32493TIP3 H252103 0.689 1.186 19.592 1.5598 0.4930 -1.7398 32494TIP3 OH252104 7.662 10.364 21.482 -0.1236 0.6732 -0.6140 32494TIP3 H152105 7.645 10.454 21.511 0.6057 1.0854 -1.3794 32494TIP3 H252106 7.598 10.311 21.527 -0.3816 1.5511 0.0817 32495TIP3 OH252107 6.031 5.431 19.304 0.1614 -0.1820 0.5113 32495TIP3 H152108 5.963 5.456 19.366 -0.6198 1.1777 -0.8338 32495TIP3 H252109 6.075 5.356 19.345 -0.0359 0.9245 2.8689 32496TIP3 OH252110 11.308 1.251 2.653 -0.0071 -0.6134 0.6031 32496TIP3 H152111 11.306 1.223 2.561 -2.6462 0.6630 0.1580 32496TIP3 H252112 11.379 1.315 2.658 0.2493 -0.7969 -0.5422 32497TIP3 OH252113 6.204 11.341 20.001 -0.1796 -0.0356 0.2214 32497TIP3 H152114 6.251 11.379 20.075 0.0943 1.0980 -0.5118 32497TIP3 H252115 6.266 11.344 19.929 -0.9913 0.4222 -0.4739 32498TIP3 OH252116 0.620 11.332 0.301 0.1458 0.2793 -0.1388 32498TIP3 H152117 0.681 11.399 0.335 0.8438 -1.0040 1.2553 32498TIP3 H252118 0.638 11.330 0.207 1.9050 0.3246 0.1496 32499TIP3 OH252119 7.791 1.623 2.069 -0.1089 -0.3785 0.3472 32499TIP3 H152120 7.843 1.636 1.990 0.0737 0.5650 0.6117 32499TIP3 H252121 7.704 1.602 2.037 -0.5785 2.0239 -0.1798 32500TIP3 OH252122 9.633 2.516 0.907 -0.3216 0.1750 -0.3699 32500TIP3 H152123 9.687 2.574 0.852 0.2124 0.3013 0.2727 32500TIP3 H252124 9.693 2.446 0.933 -0.4592 0.3314 0.3825 32501TIP3 OH252125 1.820 4.084 1.473 -0.0954 0.2235 0.1411 32501TIP3 H152126 1.773 4.130 1.403 -0.1941 -0.3888 -0.1980 32501TIP3 H252127 1.831 3.995 1.441 0.5949 0.1471 0.5582 32502TIP3 OH252128 7.808 0.370 22.529 -0.2859 -0.2959 -0.0942 32502TIP3 H152129 7.840 0.283 22.552 -0.0247 -0.4038 -0.8312 32502TIP3 H252130 7.755 0.356 22.450 -1.9283 -0.0772 0.9241 32503TIP3 OH252131 4.080 8.300 1.906 -0.0970 0.3412 0.0996 32503TIP3 H152132 4.014 8.236 1.934 0.0361 0.2600 0.2282 32503TIP3 H252133 4.028 8.374 1.874 -0.2701 -0.2716 -1.1128 32504TIP3 OH252134 9.271 4.841 0.718 -0.1748 0.1618 0.0590 32504TIP3 H152135 9.180 4.817 0.701 0.0244 -0.4383 -0.1885 32504TIP3 H252136 9.318 4.758 0.716 0.2646 0.3771 0.9418 32505TIP3 OH252137 10.272 6.294 19.983 -0.2503 -0.3784 -0.4416 32505TIP3 H152138 10.322 6.333 20.054 0.5244 1.7995 -2.0562 32505TIP3 H252139 10.229 6.369 19.941 -1.3800 -1.7001 -1.7512 32506TIP3 OH252140 11.307 5.557 3.423 0.1737 -0.3578 -0.2830 32506TIP3 H152141 11.241 5.489 3.430 -1.1953 1.0521 1.5132 32506TIP3 H252142 11.385 5.519 3.463 0.1946 -1.6624 -1.4715 32507TIP3 OH252143 9.392 0.376 19.776 -0.2025 -0.3294 -0.5502 32507TIP3 H152144 9.396 0.357 19.870 0.2827 0.0942 -0.4797 32507TIP3 H252145 9.327 0.446 19.768 -0.2195 -0.3426 -0.5283 32508TIP3 OH252146 3.818 7.336 3.110 -0.4840 0.2313 -0.6681 32508TIP3 H152147 3.839 7.243 3.113 0.2697 0.3960 -0.7457 32508TIP3 H252148 3.801 7.360 3.201 -0.0399 0.1659 -0.5688 32509TIP3 OH252149 6.583 3.764 22.176 0.3778 -1.0912 0.0051 32509TIP3 H152150 6.663 3.738 22.222 0.3572 -0.2472 0.5369 32509TIP3 H252151 6.512 3.731 22.229 0.3281 -3.4291 -1.3836 32510TIP3 OH252152 5.754 6.862 1.647 0.7178 0.6792 -0.1946 32510TIP3 H152153 5.842 6.880 1.615 -0.2419 2.0378 -2.2706 32510TIP3 H252154 5.740 6.769 1.627 1.2039 0.7857 -1.0754 32511TIP3 OH252155 7.690 0.010 0.779 0.2999 0.2759 -0.3986 32511TIP3 H152156 7.644 0.094 0.777 -0.0569 0.0777 -0.7578 32511TIP3 H252157 7.677 -0.027 0.692 -2.4976 -1.6988 0.6769 32512TIP3 OH252158 2.102 3.369 1.625 0.0666 -0.0466 0.3648 32512TIP3 H152159 2.019 3.393 1.666 0.4663 1.2984 0.4539 32512TIP3 H252160 2.166 3.373 1.697 0.3887 0.0143 0.0770 32513TIP3 OH252161 9.723 9.736 3.866 -0.3130 0.0837 -0.1841 32513TIP3 H152162 9.787 9.749 3.796 -0.8827 -1.3064 -0.9941 32513TIP3 H252163 9.695 9.645 3.857 -0.4076 -0.1338 1.8662 32514TIP3 OH252164 1.383 3.033 21.909 -0.7288 0.0706 -0.1164 32514TIP3 H152165 1.459 3.022 21.966 -1.5396 1.3277 1.2593 32514TIP3 H252166 1.420 3.040 21.821 0.6290 -0.7497 0.3615 32515TIP3 OH252167 4.948 -0.004 19.111 -0.5137 -0.1108 -0.0323 32515TIP3 H152168 5.019 0.019 19.051 -0.1733 -2.0865 -0.4460 32515TIP3 H252169 4.874 0.049 19.081 1.0939 3.2583 1.4334 32516TIP3 OH252170 9.862 10.438 1.485 -0.2779 0.6901 0.2829 32516TIP3 H152171 9.848 10.382 1.561 -1.2460 1.0443 0.3829 32516TIP3 H252172 9.956 10.435 1.470 -0.1256 0.2762 1.2332 32517TIP3 OH252173 1.623 1.298 3.363 0.3511 -0.5225 0.3396 32517TIP3 H152174 1.711 1.260 3.357 1.0575 1.1264 -0.2336 32517TIP3 H252175 1.631 1.368 3.427 0.0044 1.0014 -1.2241 32518TIP3 OH252176 2.914 2.041 21.934 -0.2086 -0.3854 0.9852 32518TIP3 H152177 2.926 1.959 21.981 -3.4522 -0.9990 0.9635 32518TIP3 H252178 2.937 2.020 21.843 3.7107 0.1683 1.6751 32519TIP3 OH252179 2.745 6.547 20.729 -0.5638 0.2366 -0.0013 32519TIP3 H152180 2.748 6.502 20.813 1.0518 1.7691 0.8281 32519TIP3 H252181 2.740 6.640 20.752 2.3538 0.8635 -1.4792 32520TIP3 OH252182 8.926 1.348 20.606 0.3426 0.1750 0.1193 32520TIP3 H152183 8.896 1.436 20.628 1.4600 0.7725 -0.6420 32520TIP3 H252184 8.888 1.292 20.673 0.6244 1.4211 1.3672 32521TIP3 OH252185 5.097 10.571 20.204 -0.1372 -0.1069 -0.4742 32521TIP3 H152186 5.087 10.645 20.144 2.7477 -0.5096 -1.6349 32521TIP3 H252187 5.032 10.587 20.272 -3.1773 0.7249 -3.3015 32522TIP3 OH252188 10.893 10.382 21.087 -0.0709 -0.5481 -0.1259 32522TIP3 H152189 10.828 10.321 21.051 0.1886 -0.0806 -1.4744 32522TIP3 H252190 10.845 10.433 21.152 -0.8787 -0.6839 -0.5987 32523TIP3 OH252191 10.706 5.139 20.605 -0.1655 0.5320 0.0020 32523TIP3 H152192 10.654 5.060 20.591 -1.3172 1.3775 -0.6564 32523TIP3 H252193 10.647 5.211 20.583 0.8523 1.5867 0.6033 32524TIP3 OH252194 2.968 8.170 1.816 0.5191 0.4685 0.0251 32524TIP3 H152195 2.949 8.256 1.854 -0.8563 0.3421 -0.3234 32524TIP3 H252196 2.989 8.115 1.892 -1.4205 0.4151 0.5629 32525TIP3 OH252197 7.875 5.830 1.383 -0.2550 0.1780 -0.3225 32525TIP3 H152198 7.889 5.902 1.445 0.7434 -1.1655 1.0932 32525TIP3 H252199 7.961 5.789 1.375 -0.9004 -1.1366 -0.7593 32526TIP3 OH252200 3.402 7.847 3.145 -0.2556 -0.0060 0.2520 32526TIP3 H152201 3.456 7.826 3.069 0.1083 -0.1630 0.5478 32526TIP3 H252202 3.328 7.896 3.110 -0.6467 -0.9888 -0.3509 32527TIP3 OH252203 10.047 2.865 1.693 0.3664 -0.0370 0.4466 32527TIP3 H152204 10.111 2.928 1.659 1.6973 -1.2728 0.5349 32527TIP3 H252205 9.971 2.918 1.716 1.8078 1.7007 1.5268 32528TIP3 OH252206 6.770 5.733 1.422 0.6264 -0.4801 -0.3761 32528TIP3 H152207 6.746 5.743 1.514 1.6008 1.4535 -0.2859 32528TIP3 H252208 6.835 5.663 1.421 -1.0254 -2.0968 0.0553 32529TIP3 OH252209 2.591 10.131 21.260 0.6202 -0.1539 0.6541 32529TIP3 H152210 2.502 10.135 21.294 0.3215 -1.1203 0.0457 32529TIP3 H252211 2.618 10.222 21.251 -0.5374 0.1681 0.2879 32530TIP3 OH252212 9.606 8.569 3.864 0.0728 -0.0919 -0.8352 32530TIP3 H152213 9.654 8.513 3.803 -1.0130 0.8157 -2.6237 32530TIP3 H252214 9.656 8.651 3.866 0.4434 -0.3220 0.0290 32531TIP3 OH252215 5.660 8.634 21.335 -0.3331 -1.0173 -0.8130 32531TIP3 H152216 5.739 8.595 21.296 -0.5385 -2.2803 -0.0512 32531TIP3 H252217 5.594 8.628 21.266 0.2279 0.0409 -1.4503 32532TIP3 OH252218 7.154 0.280 22.153 0.1288 0.1377 0.3001 32532TIP3 H152219 7.105 0.322 22.083 -0.3463 -1.6716 -0.4970 32532TIP3 H252220 7.091 0.223 22.196 1.1719 -1.1882 0.1412 32533TIP3 OH252221 8.886 7.570 2.052 0.3457 0.4177 0.4236 32533TIP3 H152222 8.911 7.551 1.962 1.1415 -1.0342 0.9155 32533TIP3 H252223 8.849 7.658 2.049 -2.5666 -0.7197 -1.8865 32534TIP3 OH252224 8.901 8.267 1.912 -0.1932 0.1332 0.2323 32534TIP3 H152225 8.976 8.251 1.855 0.5458 2.2585 0.5325 32534TIP3 H252226 8.924 8.345 1.962 -1.9284 -0.1138 1.5423 32535TIP3 OH252227 2.873 6.092 3.861 -0.0938 0.7159 0.1523 32535TIP3 H152228 2.855 6.029 3.791 -0.3233 -0.2725 1.0672 32535TIP3 H252229 2.902 6.171 3.816 -0.9718 0.3536 -1.0880 32536TIP3 OH252230 0.736 3.415 20.869 -0.3959 -0.0226 -0.3772 32536TIP3 H152231 0.738 3.507 20.894 0.2974 -0.0973 -0.1447 32536TIP3 H252232 0.645 3.399 20.844 -0.8078 0.3906 0.8020 32537TIP3 OH252233 4.216 7.687 22.138 -0.1226 0.2049 -0.4726 32537TIP3 H152234 4.306 7.659 22.157 0.1461 1.4706 0.2452 32537TIP3 H252235 4.198 7.652 22.051 0.6802 -0.9439 -0.2103 32538TIP3 OH252236 9.590 11.023 1.548 0.0877 0.1251 0.4003 32538TIP3 H152237 9.522 11.084 1.577 -0.2205 0.3130 -0.6850 32538TIP3 H252238 9.569 11.006 1.456 1.0549 -0.4272 0.2749 32539TIP3 OH252239 10.059 5.038 20.083 0.1121 0.0903 -0.5652 32539TIP3 H152240 10.114 4.973 20.039 0.2386 0.3312 -0.7617 32539TIP3 H252241 10.089 5.037 20.174 -2.3268 -2.8368 0.3984 32540TIP3 OH252242 5.473 2.009 1.725 0.3960 -0.2675 -0.0341 32540TIP3 H152243 5.555 1.980 1.686 0.1194 0.0188 -0.8595 32540TIP3 H252244 5.473 2.104 1.713 -0.3830 -0.3412 -0.7085 32541TIP3 OH252245 8.435 8.376 1.032 -0.2601 0.7596 -0.0521 32541TIP3 H152246 8.426 8.397 1.125 1.3858 -0.1234 0.3403 32541TIP3 H252247 8.530 8.380 1.016 -0.5890 2.3970 -2.0699 32542TIP3 OH252248 4.027 2.364 1.144 0.1564 -0.2569 0.1666 32542TIP3 H152249 3.987 2.400 1.065 0.0641 -1.0505 -0.1595 32542TIP3 H252250 3.989 2.276 1.152 0.3257 -0.2656 0.9764 32543TIP3 OH252251 0.225 10.276 19.528 0.0043 -0.0361 -0.1952 32543TIP3 H152252 0.212 10.205 19.591 -1.3557 -1.0761 -1.5809 32543TIP3 H252253 0.144 10.280 19.479 0.4480 1.8186 -0.8546 32544TIP3 OH252254 5.597 2.543 21.510 -0.4229 -1.0326 1.0093 32544TIP3 H152255 5.593 2.456 21.549 -0.1930 -2.0548 -1.1237 32544TIP3 H252256 5.523 2.545 21.449 -0.3364 0.2210 0.9181 32545TIP3 OH252257 9.224 2.891 4.395 0.3428 0.6257 -0.4619 32545TIP3 H152258 9.144 2.943 4.387 -0.5380 -0.2747 1.8825 32545TIP3 H252259 9.289 2.951 4.433 -0.1298 0.5465 0.4914 32546TIP3 OH252260 8.116 7.092 2.735 -0.0858 -0.4698 -0.3205 32546TIP3 H152261 8.188 7.132 2.686 0.7584 -3.5003 -1.8397 32546TIP3 H252262 8.153 7.011 2.770 -1.8261 -0.3611 2.0057 32547TIP3 OH252263 10.042 1.348 19.631 -0.0923 -0.2279 -0.0978 32547TIP3 H152264 10.085 1.368 19.548 1.1430 3.3981 1.2307 32547TIP3 H252265 10.114 1.321 19.688 -0.9651 -2.9598 -0.1592 32548TIP3 OH252266 4.003 1.188 3.424 0.4886 -0.0521 -0.3254 32548TIP3 H152267 3.953 1.251 3.371 0.1616 -0.1796 -0.1722 32548TIP3 H252268 4.088 1.181 3.380 0.0340 -0.5672 -1.1466 32549TIP3 OH252269 0.346 7.472 21.726 0.6550 -0.1676 0.2879 32549TIP3 H152270 0.288 7.433 21.792 -0.2187 2.2235 1.0336 32549TIP3 H252271 0.406 7.527 21.777 1.4035 0.0187 -0.7652 32550TIP3 OH252272 6.231 0.791 2.201 -0.2842 0.3700 0.3354 32550TIP3 H152273 6.175 0.713 2.203 -0.1790 0.3106 1.9638 32550TIP3 H252274 6.248 0.805 2.108 -2.0303 -0.3076 -0.1313 32551TIP3 OH252275 11.305 9.896 3.018 -0.0794 0.0360 0.2495 32551TIP3 H152276 11.270 9.855 3.097 -0.8762 1.8740 0.9018 32551TIP3 H252277 11.228 9.921 2.967 0.3899 0.2448 -0.3762 32552TIP3 OH252278 5.508 2.533 2.521 -0.1768 -0.2996 -0.0759 32552TIP3 H152279 5.525 2.592 2.448 -2.0882 -1.5876 -1.6660 32552TIP3 H252280 5.507 2.446 2.482 0.2617 -1.1812 1.7801 32553TIP3 OH252281 5.714 0.562 2.316 -0.3619 0.2723 0.0750 32553TIP3 H152282 5.643 0.623 2.337 0.5671 0.8959 1.5429 32553TIP3 H252283 5.669 0.480 2.293 -1.5866 1.1513 -0.7684 32554TIP3 OH252284 10.729 9.334 20.838 0.0724 -0.2296 0.1566 32554TIP3 H152285 10.748 9.391 20.763 0.6306 -1.3445 -0.5822 32554TIP3 H252286 10.801 9.351 20.899 0.0647 0.0853 0.0833 32555TIP3 OH252287 6.601 9.039 1.739 -0.4496 0.1490 -0.3595 32555TIP3 H152288 6.610 8.996 1.825 0.7986 -0.8653 -0.9538 32555TIP3 H252289 6.595 9.132 1.760 -1.4912 -0.1646 0.8903 32556TIP3 OH252290 0.852 6.587 19.458 0.3666 -0.2829 0.5130 32556TIP3 H152291 0.895 6.502 19.461 0.1599 -0.3918 0.3684 32556TIP3 H252292 0.906 6.643 19.515 -0.8919 -1.1585 2.7130 32557TIP3 OH252293 6.688 0.229 2.830 0.8147 -0.4062 0.2948 32557TIP3 H152294 6.764 0.184 2.793 0.4332 -0.6775 -0.1648 32557TIP3 H252295 6.617 0.164 2.826 -0.3555 0.8607 -2.4620 32558TIP3 OH252296 5.714 9.811 0.598 -0.6713 0.0659 0.0315 32558TIP3 H152297 5.664 9.834 0.519 -0.3244 0.2375 -0.1376 32558TIP3 H252298 5.778 9.881 0.608 0.0987 -0.5801 -0.2330 32559TIP3 OH252299 5.856 10.070 21.651 0.1462 -0.1646 -0.2176 32559TIP3 H152300 5.790 10.036 21.591 0.0056 0.0417 -0.1807 32559TIP3 H252301 5.854 10.165 21.638 0.0144 -0.1065 0.2143 32560TIP3 OH252302 10.931 8.582 1.028 -0.3173 -0.3085 -0.0935 32560TIP3 H152303 10.965 8.497 1.056 1.1280 0.1037 -0.5325 32560TIP3 H252304 10.999 8.618 0.971 -1.6149 0.4428 -1.2408 32561TIP3 OH252305 11.176 9.831 19.985 0.1993 -0.1750 -0.5285 32561TIP3 H152306 11.142 9.840 20.074 -1.3070 0.5104 -1.1437 32561TIP3 H252307 11.221 9.914 19.968 -1.4902 0.6522 -1.1832 32562TIP3 OH252308 10.446 11.514 1.387 -0.7378 -0.1172 -0.8664 32562TIP3 H152309 10.399 11.501 1.470 -1.4629 -0.2812 -1.2959 32562TIP3 H252310 10.472 11.606 1.388 -0.0397 -0.3132 -0.0984 32563TIP3 OH252311 11.310 6.492 22.429 0.1591 0.5119 0.2743 32563TIP3 H152312 11.228 6.443 22.430 1.2078 -1.3296 1.0099 32563TIP3 H252313 11.357 6.459 22.352 1.7450 -1.2874 1.8918 32564TIP3 OH252314 5.937 9.024 21.345 -0.2853 -0.2203 0.6216 32564TIP3 H152315 5.862 9.055 21.294 0.7587 0.7486 -0.3726 32564TIP3 H252316 5.905 9.022 21.436 -1.8835 -1.0522 0.0753 32565TIP3 OH252317 6.269 4.268 21.576 -0.4793 -0.1308 0.2683 32565TIP3 H152318 6.352 4.240 21.615 -0.3014 2.2340 1.7600 32565TIP3 H252319 6.258 4.211 21.500 2.0744 -1.0772 0.5145 32566TIP3 OH252320 7.869 2.548 21.839 -0.2553 0.5634 0.3484 32566TIP3 H152321 7.894 2.486 21.907 -1.5742 1.7259 1.9943 32566TIP3 H252322 7.815 2.612 21.885 -0.2625 2.0283 -1.6036 32567TIP3 OH252323 7.321 0.015 2.875 -0.5637 0.0248 -0.1371 32567TIP3 H152324 7.228 0.007 2.896 -0.6416 0.9187 -0.1223 32567TIP3 H252325 7.365 0.022 2.959 -0.6414 1.1671 -0.1793 32568TIP3 OH252326 8.766 5.074 20.357 0.3257 0.1738 -0.0860 32568TIP3 H152327 8.737 5.075 20.448 2.7391 2.5749 0.8035 32568TIP3 H252328 8.734 5.157 20.321 1.2878 0.2677 -0.7484 32569TIP3 OH252329 7.716 7.433 2.185 0.5076 0.0023 -0.1487 32569TIP3 H152330 7.767 7.387 2.118 2.2251 0.9336 0.4563 32569TIP3 H252331 7.768 7.423 2.265 -0.0311 1.3770 0.3994 32570TIP3 OH252332 6.350 11.136 18.910 0.1328 0.0529 0.7966 32570TIP3 H152333 6.426 11.085 18.881 0.6715 0.8833 0.7135 32570TIP3 H252334 6.380 11.183 18.987 -0.1705 0.7123 0.5191 32571TIP3 OH252335 7.874 1.196 3.474 -0.0156 0.4177 -0.6280 32571TIP3 H152336 7.890 1.104 3.496 1.6955 0.6458 -0.7893 32571TIP3 H252337 7.805 1.193 3.407 0.5717 -0.8102 -1.2138 32572TIP3 OH252338 10.064 3.942 0.847 0.3639 -0.1573 -0.5162 32572TIP3 H152339 10.127 3.891 0.897 -0.6593 -0.6518 0.3172 32572TIP3 H252340 10.066 3.904 0.759 0.3926 -0.9321 -0.1865 32573TIP3 OH252341 11.386 8.544 2.906 0.4010 0.0120 -0.2007 32573TIP3 H152342 11.479 8.564 2.907 0.3819 0.3007 -1.5327 32573TIP3 H252343 11.370 8.510 2.818 -0.7121 -0.1982 0.0699 32574TIP3 OH252344 8.905 2.617 20.751 -0.7356 0.2304 -0.1782 32574TIP3 H152345 8.971 2.575 20.806 2.0281 1.6545 -2.1345 32574TIP3 H252346 8.934 2.708 20.744 -2.5451 0.7687 -1.6987 32575TIP3 OH252347 6.506 9.304 21.709 -0.2747 0.7213 0.3671 32575TIP3 H152348 6.440 9.368 21.737 0.2336 1.2766 0.3041 32575TIP3 H252349 6.456 9.225 21.692 -0.6838 0.4936 2.3789 32576TIP3 OH252350 5.548 7.976 2.404 -0.2136 -0.2113 0.5335 32576TIP3 H152351 5.513 7.980 2.315 -0.4001 -2.4081 0.4652 32576TIP3 H252352 5.632 7.930 2.395 0.0496 0.0687 1.4286 32577TIP3 OH252353 4.766 8.799 2.752 0.6931 0.0259 0.5188 32577TIP3 H152354 4.781 8.760 2.665 0.0687 0.8869 0.0058 32577TIP3 H252355 4.840 8.858 2.765 1.6579 -1.3154 1.3113 32578TIP3 OH252356 8.428 11.404 2.703 -0.1617 -0.0700 -0.3340 32578TIP3 H152357 8.466 11.467 2.765 -0.1865 0.0826 -0.4738 32578TIP3 H252358 8.384 11.459 2.638 1.0242 -0.1689 -1.2624 32579TIP3 OH252359 1.421 5.918 19.495 -0.1601 0.2718 0.4063 32579TIP3 H152360 1.378 5.835 19.515 -0.9553 -0.0219 -2.1278 32579TIP3 H252361 1.499 5.892 19.444 0.6991 1.0034 1.3177 32580TIP3 OH252362 7.087 5.508 21.175 -0.7108 0.3869 -0.2820 32580TIP3 H152363 7.148 5.531 21.104 1.1836 0.2375 1.2011 32580TIP3 H252364 7.099 5.414 21.187 -0.9537 0.4239 0.2608 32581TIP3 OH252365 8.505 4.327 20.691 -0.2527 0.1024 0.5657 32581TIP3 H152366 8.581 4.348 20.745 0.7045 -0.3282 -0.5504 32581TIP3 H252367 8.512 4.233 20.676 0.5350 0.4549 -1.7211 32582TIP3 OH252368 1.825 0.536 20.736 -0.2342 0.6568 -0.1815 32582TIP3 H152369 1.810 0.479 20.661 2.4297 -1.2954 0.5981 32582TIP3 H252370 1.753 0.517 20.796 1.0462 -2.8163 0.4703 32583TIP3 OH252371 2.600 1.075 22.370 0.0285 0.2121 -0.2345 32583TIP3 H152372 2.562 1.133 22.436 0.0632 -0.7198 0.6385 32583TIP3 H252373 2.525 1.030 22.332 0.1240 -0.6378 0.5345 32584TIP3 OH252374 3.088 5.698 2.016 -0.3589 -1.0111 0.1086 32584TIP3 H152375 3.155 5.645 1.973 0.4957 -1.6400 2.0984 32584TIP3 H252376 3.048 5.639 2.080 -0.3602 0.3414 1.4127 32585TIP3 OH252377 11.063 9.556 20.765 -0.1810 -0.0752 -0.0012 32585TIP3 H152378 11.009 9.503 20.824 -1.4465 0.3517 -0.7550 32585TIP3 H252379 11.005 9.625 20.733 0.6846 0.1418 -1.1865 32586TIP3 OH252380 9.045 7.160 3.602 0.4634 0.2696 0.2998 32586TIP3 H152381 9.108 7.232 3.594 2.1001 -1.0588 0.6751 32586TIP3 H252382 9.027 7.134 3.511 2.9992 -1.3907 0.1799 32587TIP3 OH252383 4.105 3.926 0.498 0.1011 -0.3136 -0.3751 32587TIP3 H152384 4.199 3.927 0.514 -0.2701 -0.3012 2.3089 32587TIP3 H252385 4.074 4.009 0.535 -1.1243 -0.9496 0.0834 32588TIP3 OH252386 6.690 3.288 21.504 0.0852 -0.9014 0.4814 32588TIP3 H152387 6.783 3.281 21.486 -0.3116 -0.0623 -2.2576 32588TIP3 H252388 6.681 3.368 21.556 0.6945 0.5454 -1.5224 32589TIP3 OH252389 8.476 5.385 20.255 -0.3331 -0.0972 0.4955 32589TIP3 H152390 8.559 5.359 20.215 -1.2351 -0.2603 -1.4071 32589TIP3 H252391 8.480 5.480 20.260 0.3582 -0.1563 1.4043 32590TIP3 OH252392 4.137 0.937 19.911 0.1087 -0.3035 -0.6850 32590TIP3 H152393 4.207 0.908 19.852 0.1408 -0.0978 -0.7456 32590TIP3 H252394 4.180 0.948 19.996 -0.1465 -1.6851 -0.3420 32591TIP3 OH252395 9.675 7.831 2.796 -0.2503 0.6754 -0.4023 32591TIP3 H152396 9.585 7.811 2.773 0.2679 0.2092 -2.2059 32591TIP3 H252397 9.723 7.826 2.713 1.3637 1.3095 0.4380 32592TIP3 OH252398 10.430 8.704 3.569 -0.1980 -0.0983 -0.3713 32592TIP3 H152399 10.386 8.626 3.604 0.7611 -0.6524 -0.3706 32592TIP3 H252400 10.507 8.715 3.625 0.7302 -0.3053 -1.5923 32593TIP3 OH252401 1.210 4.493 19.571 -0.2033 -0.6704 -0.7417 32593TIP3 H152402 1.287 4.537 19.606 -0.4236 -0.1544 -0.9098 32593TIP3 H252403 1.164 4.460 19.648 -0.6264 0.3648 -0.5342 32594TIP3 OH252404 10.484 2.959 19.506 0.4199 -0.1007 -0.0380 32594TIP3 H152405 10.449 2.895 19.444 -0.4216 -0.2398 0.5743 32594TIP3 H252406 10.407 3.003 19.542 0.9103 0.1559 0.7253 32595TIP3 OH252407 5.091 6.746 20.898 -0.3566 0.1398 0.0661 32595TIP3 H152408 5.161 6.776 20.956 0.1695 1.3587 -1.1530 32595TIP3 H252409 5.119 6.773 20.811 -1.5957 -0.7840 -0.6475 32596TIP3 OH252410 0.091 8.834 21.420 -0.2277 -0.2872 -0.3904 32596TIP3 H152411 0.027 8.892 21.459 -1.3975 0.0488 -2.6529 32596TIP3 H252412 0.051 8.747 21.423 -0.5561 -0.1760 -1.2599 32597TIP3 OH252413 5.649 10.987 3.135 0.2246 -0.2674 -0.5179 32597TIP3 H152414 5.586 11.043 3.180 -0.3967 -1.7485 0.5421 32597TIP3 H252415 5.598 10.943 3.067 0.9638 1.2662 -2.1434 32598TIP3 OH252416 10.658 3.693 0.236 0.1612 0.2930 0.3713 32598TIP3 H152417 10.693 3.650 0.159 0.0502 -0.2892 0.6413 32598TIP3 H252418 10.625 3.622 0.291 -2.4728 0.8466 -0.3381 32599TIP3 OH252419 5.211 7.438 22.304 -0.0932 -0.5814 -0.7797 32599TIP3 H152420 5.222 7.363 22.246 -1.2547 -1.3186 -0.1001 32599TIP3 H252421 5.271 7.421 22.377 2.6999 1.2146 -2.4782 32600TIP3 OH252422 7.670 9.840 2.508 0.3108 0.7845 0.6677 32600TIP3 H152423 7.641 9.811 2.595 1.1904 0.7348 0.9566 32600TIP3 H252424 7.640 9.771 2.449 2.2163 -0.6903 1.3243 32601TIP3 OH252425 9.093 3.270 1.357 0.5205 -0.4445 0.8150 32601TIP3 H152426 9.167 3.298 1.303 -0.4614 -0.9177 -0.8453 32601TIP3 H252427 9.059 3.351 1.395 -0.7378 0.4328 -1.9129 32602TIP3 OH252428 3.920 5.279 2.831 0.1447 -0.3793 0.0563 32602TIP3 H152429 3.955 5.362 2.862 1.4424 -1.2246 0.9488 32602TIP3 H252430 3.976 5.212 2.871 -1.4532 -1.7362 0.1702 32603TIP3 OH252431 11.477 8.470 0.396 -0.4732 -0.8071 0.5117 32603TIP3 H152432 11.407 8.437 0.452 -1.2472 0.2137 0.1619 32603TIP3 H252433 11.535 8.519 0.454 -0.2123 -1.3754 0.7415 32604TIP3 OH252434 4.151 4.929 3.202 0.4924 -0.2511 -0.7811 32604TIP3 H152435 4.173 4.843 3.165 0.1616 -0.6371 -0.1025 32604TIP3 H252436 4.057 4.924 3.218 0.7337 -0.3725 0.7873 32605TIP3 OH252437 5.862 3.456 1.330 0.0304 -0.2055 -1.0269 32605TIP3 H152438 5.917 3.432 1.255 -0.6999 -2.3519 -0.9408 32605TIP3 H252439 5.847 3.374 1.377 -0.9196 0.7993 0.5489 32606TIP3 OH252440 5.903 5.238 4.284 -0.1208 0.2658 0.6402 32606TIP3 H152441 5.956 5.161 4.305 0.6056 0.4200 -0.5623 32606TIP3 H252442 5.892 5.283 4.368 1.7129 0.2629 0.9151 32607TIP3 OH252443 5.667 7.460 2.883 -0.3995 -0.0399 0.5535 32607TIP3 H152444 5.573 7.466 2.899 -1.0584 1.7600 -2.9515 32607TIP3 H252445 5.684 7.367 2.868 -1.8504 -0.2823 0.2929 32608TIP3 OH252446 5.713 0.111 3.557 0.5493 0.7556 0.3652 32608TIP3 H152447 5.700 0.159 3.639 -0.7507 0.7518 0.1829 32608TIP3 H252448 5.662 0.031 3.567 -1.3715 1.6755 -1.1887 32609TIP3 OH252449 8.151 1.152 1.652 0.5674 0.2432 0.2988 32609TIP3 H152450 8.153 1.246 1.672 1.9766 -0.1450 2.3016 32609TIP3 H252451 8.241 1.130 1.631 0.1785 -0.6249 -0.5495 32610TIP3 OH252452 10.265 2.317 1.927 -0.7407 0.5830 -0.3841 32610TIP3 H152453 10.275 2.376 1.853 -1.2270 0.4750 -0.5421 32610TIP3 H252454 10.277 2.229 1.890 -3.1930 0.3634 -0.8077 32611TIP3 OH252455 6.655 1.214 0.586 -0.1302 -0.3548 0.6870 32611TIP3 H152456 6.673 1.283 0.651 0.0085 -0.3755 0.6719 32611TIP3 H252457 6.607 1.258 0.517 1.4279 0.1289 -0.1408 32612TIP3 OH252458 9.894 7.562 0.405 0.5400 -0.4563 0.2301 32612TIP3 H152459 9.869 7.607 0.486 -1.3099 -2.3642 0.8168 32612TIP3 H252460 9.824 7.583 0.343 1.5799 0.4225 -0.6781 32613TIP3 OH252461 5.737 3.253 3.570 -0.2596 -0.6279 0.3166 32613TIP3 H152462 5.729 3.270 3.664 1.9935 0.1335 0.4147 32613TIP3 H252463 5.805 3.186 3.563 -1.1552 -1.4631 -0.7381 32614TIP3 OH252464 1.215 11.473 0.699 0.1422 -0.6458 0.2830 32614TIP3 H152465 1.216 11.549 0.641 -0.7339 -0.7499 0.1178 32614TIP3 H252466 1.130 11.477 0.743 -0.1295 -1.7848 -0.0893 32615TIP3 OH252467 3.007 11.013 2.712 0.2079 0.2410 0.5523 32615TIP3 H152468 2.970 11.097 2.742 -0.1482 -0.0847 1.0500 32615TIP3 H252469 2.935 10.969 2.669 0.3228 0.0786 0.5261 32616TIP3 OH252470 2.685 7.463 3.460 -0.9572 -0.7124 0.3448 32616TIP3 H152471 2.609 7.510 3.495 -0.5078 1.2967 -1.1451 32616TIP3 H252472 2.660 7.440 3.371 -0.2317 -1.0216 0.2118 32617TIP3 OH252473 0.592 5.583 2.228 -0.0185 -0.0104 0.3170 32617TIP3 H152474 0.537 5.640 2.282 -0.9334 -0.7372 0.1754 32617TIP3 H252475 0.655 5.546 2.290 -1.1277 -0.9274 0.9509 32618TIP3 OH252476 4.748 0.817 2.067 0.2833 -0.6112 -0.0604 32618TIP3 H152477 4.751 0.912 2.064 1.3557 -0.6501 -1.7114 32618TIP3 H252478 4.718 0.796 2.156 1.8011 1.2471 0.9578 32619TIP3 OH252479 11.245 2.449 2.799 0.0165 0.0377 -0.4841 32619TIP3 H152480 11.339 2.432 2.810 -0.5227 -1.9651 1.6751 32619TIP3 H252481 11.231 2.447 2.704 2.0933 0.1520 -0.8368 32620TIP3 OH252482 2.601 3.490 21.760 -0.3279 -0.7240 0.2951 32620TIP3 H152483 2.629 3.582 21.763 1.6425 -1.2290 -0.8139 32620TIP3 H252484 2.531 3.489 21.695 -2.0793 0.3291 2.0360 32621TIP3 OH252485 7.285 3.351 3.122 -0.8177 0.9734 0.1385 32621TIP3 H152486 7.374 3.350 3.087 -1.1502 1.4443 -0.7549 32621TIP3 H252487 7.295 3.324 3.214 0.6027 3.5874 0.8740 32622TIP3 OH252488 6.978 5.329 19.485 0.5978 0.7939 0.1215 32622TIP3 H152489 7.057 5.280 19.511 0.5518 0.0356 -1.0849 32622TIP3 H252490 6.999 5.364 19.399 -0.7167 -0.2534 -0.6631 32623TIP3 OH252491 6.483 6.449 1.416 -1.0831 0.3500 0.2443 32623TIP3 H152492 6.542 6.387 1.372 -1.4325 -1.2082 1.8706 32623TIP3 H252493 6.536 6.486 1.486 -1.6645 -0.1651 0.9654 32624TIP3 OH252494 8.167 2.179 2.639 0.7312 -0.8364 -0.0016 32624TIP3 H152495 8.234 2.118 2.608 0.9599 -0.9938 0.7989 32624TIP3 H252496 8.215 2.245 2.689 0.5106 0.1261 -1.0108 32625TIP3 OH252497 2.957 11.243 1.356 -0.2212 0.6426 -0.4421 32625TIP3 H152498 2.964 11.227 1.450 -0.5975 -1.2088 -0.6870 32625TIP3 H252499 3.040 11.283 1.332 0.3923 -0.0385 0.4749 32626TIP3 OH252500 9.792 8.513 1.966 0.3727 -0.7869 0.0894 32626TIP3 H152501 9.792 8.607 1.950 -0.1737 -0.9791 -1.1871 32626TIP3 H252502 9.879 8.494 2.001 0.0863 0.3555 1.4713 32627TIP3 OH252503 7.136 8.687 1.884 0.3387 -1.1842 -0.0424 32627TIP3 H152504 7.230 8.704 1.889 0.3122 -0.3980 -1.5510 32627TIP3 H252505 7.109 8.729 1.802 -1.5146 -0.4844 0.8741 32628TIP3 OH252506 11.016 2.563 0.579 0.4917 -0.1438 -0.2786 32628TIP3 H152507 10.999 2.469 0.593 0.4316 -0.7208 -3.3986 32628TIP3 H252508 11.083 2.585 0.643 1.0579 -2.5454 0.0566 32629TIP3 OH252509 6.830 11.245 2.379 -0.2118 -0.4529 -0.5730 32629TIP3 H152510 6.912 11.214 2.342 0.2602 -0.4077 0.4265 32629TIP3 H252511 6.795 11.169 2.426 0.7532 0.3541 1.5464 32630TIP3 OH252512 11.583 11.282 19.368 -0.1127 -0.2861 -0.5877 32630TIP3 H152513 11.488 11.290 19.373 -0.1031 1.6646 -2.3627 32630TIP3 H252514 11.616 11.345 19.432 -0.0558 1.0029 -1.8394 32631TIP3 OH252515 10.435 2.676 21.488 -0.5570 -0.2141 -0.2572 32631TIP3 H152516 10.400 2.684 21.577 0.7268 -1.1031 0.3588 32631TIP3 H252517 10.435 2.766 21.454 -1.3878 0.0834 0.5021 32632TIP3 OH252518 2.676 10.370 20.132 0.2057 -0.1414 -0.5509 32632TIP3 H152519 2.689 10.423 20.211 -2.3133 -1.1822 0.7008 32632TIP3 H252520 2.695 10.429 20.059 -1.5807 2.2524 0.7826 32633TIP3 OH252521 6.095 4.228 20.688 0.0860 -0.1138 0.3554 32633TIP3 H152522 6.141 4.306 20.658 1.6836 -1.6554 -1.5145 32633TIP3 H252523 6.003 4.246 20.671 0.3077 1.6846 0.8534 32634TIP3 OH252524 8.155 7.680 21.418 -0.1974 0.2167 0.2105 32634TIP3 H152525 8.248 7.669 21.440 -0.4854 0.0538 1.4003 32634TIP3 H252526 8.136 7.608 21.358 0.1434 -0.5295 0.9679 32635TIP3 OH252527 6.559 10.110 3.883 -0.1994 -0.0513 -0.0830 32635TIP3 H152528 6.514 10.103 3.967 -0.2995 0.1041 -0.1223 32635TIP3 H252529 6.580 10.203 3.875 2.4571 -0.4596 1.1307 32636TIP3 OH252530 0.755 10.594 1.708 0.0422 -0.1848 0.0877 32636TIP3 H152531 0.836 10.624 1.749 -0.5333 0.3378 0.8936 32636TIP3 H252532 0.725 10.521 1.763 0.0594 -0.4905 -0.3080 32637TIP3 OH252533 4.421 0.488 1.214 -0.0312 -0.7157 0.4870 32637TIP3 H152534 4.359 0.526 1.151 0.0534 -1.6359 -0.1739 32637TIP3 H252535 4.371 0.418 1.257 0.1361 -0.5704 0.9187 32638TIP3 OH252536 4.139 4.767 21.964 -0.0339 0.4178 -0.6738 32638TIP3 H152537 4.195 4.736 21.893 0.5521 2.0893 -0.9824 32638TIP3 H252538 4.166 4.715 22.040 0.5125 -0.2022 -1.2800 32639TIP3 OH252539 5.594 9.981 21.533 0.0500 -0.0647 -0.2137 32639TIP3 H152540 5.524 9.916 21.546 -1.5723 1.5741 -0.4609 32639TIP3 H252541 5.594 9.998 21.439 1.0931 -0.3492 -0.2777 32640TIP3 OH252542 6.499 11.512 22.078 0.3954 -0.0514 0.3714 32640TIP3 H152543 6.415 11.466 22.079 2.1209 -3.5085 0.7326 32640TIP3 H252544 6.521 11.525 22.170 0.6489 0.1406 0.2877 32641TIP3 OH252545 4.162 7.904 0.785 0.2620 -0.3718 -0.2439 32641TIP3 H152546 4.227 7.924 0.717 0.8283 -0.2978 0.3138 32641TIP3 H252547 4.122 7.989 0.806 0.5168 -0.2975 -0.0533 32642TIP3 OH252548 3.647 6.795 21.256 -0.1929 -0.6593 -0.3960 32642TIP3 H152549 3.689 6.710 21.268 -0.3185 -0.6254 0.3113 32642TIP3 H252550 3.558 6.774 21.226 -0.4813 -0.8100 0.5301 32643TIP3 OH252551 8.601 3.060 22.110 -0.1422 0.2760 0.2640 32643TIP3 H152552 8.626 3.021 22.026 0.5761 -0.0437 0.6170 32643TIP3 H252553 8.684 3.092 22.146 -0.4922 0.6590 0.7254 32644TIP3 OH252554 9.768 0.334 19.308 0.2451 0.2179 -0.4768 32644TIP3 H152555 9.751 0.344 19.215 -1.5158 -0.1682 -0.2399 32644TIP3 H252556 9.740 0.245 19.328 1.3455 0.0276 0.2829 32645TIP3 OH252557 8.437 6.133 19.329 0.1725 0.0799 0.1751 32645TIP3 H152558 8.398 6.220 19.325 -0.3611 -0.1866 -0.5393 32645TIP3 H252559 8.383 6.079 19.272 0.4194 -0.7561 0.7091 32646TIP3 OH252560 0.079 9.997 19.305 0.8887 0.0633 -0.1587 32646TIP3 H152561 0.039 10.064 19.361 -0.7249 0.6130 -1.8371 32646TIP3 H252562 0.016 9.925 19.305 1.8874 -0.8317 0.3993 32647TIP3 OH252563 7.808 1.698 1.654 0.2411 0.3344 -0.2461 32647TIP3 H152564 7.790 1.626 1.594 -0.0660 -0.0275 0.2686 32647TIP3 H252565 7.721 1.726 1.684 0.3506 1.0135 -0.5462 32648TIP3 OH252566 4.605 8.156 20.850 -0.0080 -0.8782 0.4735 32648TIP3 H152567 4.576 8.147 20.759 -0.8217 1.0497 0.4800 32648TIP3 H252568 4.697 8.180 20.843 -0.1941 -0.2286 0.1119 32649TIP3 OH252569 0.930 3.703 1.472 0.4109 -0.0975 -0.2195 32649TIP3 H152570 0.849 3.717 1.521 0.8334 0.4963 0.3289 32649TIP3 H252571 0.930 3.772 1.405 0.6740 0.1785 0.0633 32650TIP3 OH252572 4.931 3.257 1.233 -0.2036 0.1080 0.2394 32650TIP3 H152573 4.848 3.279 1.190 0.0703 0.6013 -0.0457 32650TIP3 H252574 4.913 3.267 1.326 -1.1662 -2.1885 0.3651 32651TIP3 OH252575 0.209 0.700 20.365 -0.1050 -0.4206 0.1155 32651TIP3 H152576 0.173 0.636 20.427 -0.4689 0.5838 0.9750 32651TIP3 H252577 0.269 0.650 20.311 0.7713 -1.2051 1.7432 32652TIP3 OH252578 10.978 7.879 20.045 0.1730 -0.2324 0.2126 32652TIP3 H152579 10.930 7.945 20.094 -1.5630 1.3051 -3.2198 32652TIP3 H252580 10.966 7.798 20.095 -3.4349 0.7142 1.1392 32653TIP3 OH252581 0.146 2.141 4.270 0.1350 -0.0266 -0.1363 32653TIP3 H152582 0.106 2.204 4.330 1.0646 0.4319 0.0269 32653TIP3 H252583 0.083 2.133 4.199 -0.0610 0.9973 -0.0965 32654TIP3 OH252584 2.962 4.789 1.824 -0.0644 -0.5796 0.1507 32654TIP3 H152585 2.925 4.718 1.878 0.0569 -0.4397 0.4206 32654TIP3 H252586 2.887 4.839 1.794 -0.1509 -0.8156 -0.0325 32655TIP3 OH252587 5.509 10.634 19.956 -0.2551 -0.4554 -0.0110 32655TIP3 H152588 5.461 10.554 19.978 -0.9237 0.3107 1.5012 32655TIP3 H252589 5.599 10.605 19.941 -0.6607 -1.5906 -0.3128 32656TIP3 OH252590 2.804 1.148 1.052 -0.0319 0.1558 0.1012 32656TIP3 H152591 2.855 1.225 1.077 0.0022 0.8324 -1.8144 32656TIP3 H252592 2.728 1.149 1.110 -0.7781 2.5217 -0.7791 32657TIP3 OH252593 7.122 1.730 21.173 -0.5833 0.1024 -0.0230 32657TIP3 H152594 7.088 1.646 21.205 -0.7791 0.6817 1.3823 32657TIP3 H252595 7.045 1.787 21.171 -0.5487 0.1121 -1.4759 32658TIP3 OH252596 10.043 0.505 3.008 -0.3028 0.7307 -0.1061 32658TIP3 H152597 10.106 0.469 3.070 0.0536 0.9220 -0.3530 32658TIP3 H252598 10.050 0.450 2.931 -1.5442 -0.1928 0.4100 32659TIP3 OH252599 2.866 7.488 20.372 -0.5912 -0.8111 -0.3622 32659TIP3 H152600 2.916 7.425 20.425 -0.5758 -1.0067 -0.6098 32659TIP3 H252601 2.929 7.520 20.308 -0.3175 0.2079 0.3867 32660TIP3 OH252602 3.119 7.467 19.259 0.0539 0.1485 0.8694 32660TIP3 H152603 3.092 7.381 19.292 -0.1341 -0.9378 -1.8549 32660TIP3 H252604 3.040 7.502 19.216 0.1980 1.5966 1.7305 32661TIP3 OH252605 5.957 8.444 2.920 -0.4970 -0.1396 0.0785 32661TIP3 H152606 5.959 8.359 2.876 1.0848 0.2568 -0.6669 32661TIP3 H252607 6.008 8.432 3.000 -1.0919 -0.1320 0.4690 32662TIP3 OH252608 9.908 10.260 22.348 -0.2959 1.1313 -0.3212 32662TIP3 H152609 9.968 10.210 22.291 -1.0403 -0.1629 -0.0033 32662TIP3 H252610 9.824 10.256 22.304 -0.6872 0.8667 0.4412 32663TIP3 OH252611 9.628 7.820 19.935 -0.6014 0.3889 0.5259 32663TIP3 H152612 9.638 7.729 19.909 0.2266 0.7486 -0.4914 32663TIP3 H252613 9.594 7.816 20.024 -1.0204 -0.9045 0.3274 32664TIP3 OH252614 1.961 10.893 3.651 -0.1942 -0.0224 -0.1537 32664TIP3 H152615 2.016 10.815 3.643 -0.6535 -0.4527 0.8194 32664TIP3 H252616 1.991 10.950 3.580 0.0151 -1.1514 -1.0007 32665TIP3 OH252617 10.038 8.524 20.457 -0.1181 0.5111 0.4054 32665TIP3 H152618 10.045 8.551 20.366 -0.9331 -0.9645 -0.1234 32665TIP3 H252619 10.116 8.470 20.472 -0.0096 0.7125 0.5696 32666TIP3 OH252620 11.340 6.968 21.087 0.0038 0.0835 -0.0365 32666TIP3 H152621 11.250 6.953 21.058 -0.3654 -0.8015 1.4622 32666TIP3 H252622 11.333 6.986 21.181 1.2341 1.8819 -0.2371 32667TIP3 OH252623 4.799 9.488 1.317 0.1183 -0.4927 -0.3414 32667TIP3 H152624 4.726 9.427 1.330 -2.8605 2.3281 -2.1740 32667TIP3 H252625 4.814 9.487 1.222 1.4453 0.0974 -0.1619 32668TIP3 OH252626 2.351 7.679 2.437 -0.0636 0.9109 -0.4746 32668TIP3 H152627 2.256 7.691 2.439 -0.3285 -0.6996 2.4772 32668TIP3 H252628 2.365 7.616 2.367 -1.6369 -1.2709 1.0237 32669TIP3 OH252629 5.204 4.036 3.457 0.4667 0.8172 0.2822 32669TIP3 H152630 5.298 4.051 3.465 0.5625 0.0026 0.8370 32669TIP3 H252631 5.192 3.998 3.370 0.9225 -0.8697 0.9102 32670TIP3 OH252632 10.029 3.478 2.517 -0.1200 -0.0287 -0.0886 32670TIP3 H152633 9.962 3.489 2.584 -0.7311 1.3018 -0.8859 32670TIP3 H252634 10.088 3.552 2.530 1.7317 -1.5949 1.1270 32671TIP3 OH252635 7.264 5.954 19.142 0.0918 -0.5510 -0.4373 32671TIP3 H152636 7.325 5.892 19.181 1.4364 0.4385 -0.8929 32671TIP3 H252637 7.228 5.908 19.067 0.3699 -1.1062 -0.2372 32672TIP3 OH252638 8.702 8.460 1.015 -0.6547 -0.4684 -0.2602 32672TIP3 H152639 8.687 8.452 1.109 -0.4696 0.2600 -0.1657 32672TIP3 H252640 8.793 8.435 1.002 -1.0167 -1.7534 -0.4117 32673TIP3 OH252641 9.518 6.483 1.802 0.6587 -0.3056 0.4244 32673TIP3 H152642 9.556 6.403 1.837 2.0844 0.9013 1.7672 32673TIP3 H252643 9.586 6.518 1.744 0.4436 0.4069 0.5935 32674TIP3 OH252644 1.878 8.643 21.529 0.2823 0.2153 0.7336 32674TIP3 H152645 1.844 8.625 21.441 -0.9146 -1.1625 1.4381 32674TIP3 H252646 1.956 8.696 21.513 0.6288 -0.7736 -1.2145 32675TIP3 OH252647 6.683 2.869 1.550 0.2012 0.3899 -0.7327 32675TIP3 H152648 6.721 2.947 1.510 -1.5486 -0.1682 -3.8372 32675TIP3 H252649 6.755 2.829 1.598 1.3587 3.4205 0.2869 32676TIP3 OH252650 9.808 4.131 1.783 0.2379 -0.1516 -0.0107 32676TIP3 H152651 9.892 4.084 1.779 0.1328 -0.2959 -0.6174 32676TIP3 H252652 9.756 4.082 1.847 0.2499 -0.6684 -0.3914 32677TIP3 OH252653 0.265 2.560 1.269 0.4161 -0.0603 1.0581 32677TIP3 H152654 0.301 2.525 1.350 -0.6853 -0.7927 1.2489 32677TIP3 H252655 0.223 2.485 1.227 -0.9528 0.7643 0.9011 32678TIP3 OH252656 9.593 11.287 20.928 0.3273 0.3999 0.2319 32678TIP3 H152657 9.571 11.331 20.846 -1.7432 0.0353 0.5384 32678TIP3 H252658 9.629 11.356 20.983 0.8052 0.8533 -0.6140 32679TIP3 OH252659 0.702 11.383 3.208 0.5132 0.9318 0.1637 32679TIP3 H152660 0.611 11.374 3.238 0.8531 1.6972 1.5285 32679TIP3 H252661 0.734 11.294 3.202 1.0801 0.6283 4.4449 32680TIP3 OH252662 10.900 2.880 3.025 -0.0863 -0.5365 -0.2046 32680TIP3 H152663 10.884 2.812 2.959 -0.9188 -1.8160 1.2251 32680TIP3 H252664 10.842 2.952 3.001 0.4304 -0.5119 -1.4592 32681TIP3 OH252665 10.522 4.401 21.897 0.0071 0.5274 0.0631 32681TIP3 H152666 10.496 4.422 21.808 1.0310 0.6914 -0.2151 32681TIP3 H252667 10.462 4.332 21.924 -1.3200 1.5411 -0.1761 32682TIP3 OH252668 0.863 1.942 3.092 0.1432 0.1877 -0.8097 32682TIP3 H152669 0.887 1.869 3.149 0.0314 0.4270 -0.4559 32682TIP3 H252670 0.777 1.971 3.123 0.7064 1.2376 -0.1816 32683TIP3 OH252671 6.094 8.357 3.157 0.2601 -0.0783 -0.2938 32683TIP3 H152672 6.158 8.286 3.167 0.1002 0.0115 1.8838 32683TIP3 H252673 6.038 8.350 3.235 0.2702 2.4524 0.0233 32684TIP3 OH252674 8.344 10.128 21.388 0.2511 -0.2621 -0.1870 32684TIP3 H152675 8.401 10.090 21.322 0.3388 0.1659 -0.3601 32684TIP3 H252676 8.360 10.222 21.383 -1.3935 0.0146 -1.1403 32685TIP3 OH252677 4.859 10.038 20.388 -0.0290 -0.0617 -0.2703 32685TIP3 H152678 4.805 10.046 20.309 -0.5914 -0.5642 0.0461 32685TIP3 H252679 4.797 10.049 20.461 0.6189 1.1991 0.1070 32686TIP3 OH252680 0.622 11.248 2.599 -0.2904 -0.6644 -0.0168 32686TIP3 H152681 0.683 11.313 2.635 0.5785 -0.7602 -1.2474 32686TIP3 H252682 0.558 11.301 2.551 1.4168 -0.6643 -2.5528 32687TIP3 OH252683 1.911 0.862 18.508 -0.4896 0.1117 -0.5757 32687TIP3 H152684 1.975 0.811 18.558 0.9761 -1.9145 -4.1490 32687TIP3 H252685 1.946 0.951 18.507 -1.9890 1.0383 3.9701 32688TIP3 OH252686 9.472 0.194 0.136 0.1897 -0.1512 -0.3949 32688TIP3 H152687 9.527 0.272 0.132 0.1615 -0.1416 -0.6360 32688TIP3 H252688 9.463 0.166 0.045 -1.3667 0.6605 -0.5298 32689TIP3 OH252689 4.508 8.701 0.920 0.4745 -0.3486 -0.4110 32689TIP3 H152690 4.481 8.776 0.972 -0.5616 0.1716 -1.6549 32689TIP3 H252691 4.533 8.635 0.985 0.8686 0.8470 0.7113 32690TIP3 OH252692 8.225 6.928 21.999 0.3700 0.0673 -0.2007 32690TIP3 H152693 8.311 6.942 22.039 -0.2917 0.6320 1.0854 32690TIP3 H252694 8.245 6.893 21.912 1.9246 1.3746 -0.4230 32691TIP3 OH252695 11.224 10.073 2.175 -0.2783 0.1400 -0.1104 32691TIP3 H152696 11.316 10.094 2.163 -0.5053 -0.0556 -2.7327 32691TIP3 H252697 11.204 10.008 2.108 -2.0904 -0.6569 1.0968 32692TIP3 OH252698 4.719 10.381 1.326 -0.6820 0.2676 -0.2759 32692TIP3 H152699 4.721 10.386 1.421 2.1554 -0.9398 -0.1569 32692TIP3 H252700 4.692 10.468 1.297 1.1515 1.5614 1.6404 32693TIP3 OH252701 11.417 0.840 1.175 0.0078 0.2217 -0.1561 32693TIP3 H152702 11.493 0.806 1.128 -0.8962 -0.5361 -1.1389 32693TIP3 H252703 11.447 0.921 1.215 0.7993 1.0109 -2.2219 32694TIP3 OH252704 3.397 7.685 20.101 -0.3911 -0.0628 0.2535 32694TIP3 H152705 3.360 7.622 20.163 1.0013 -1.6014 -0.4193 32694TIP3 H252706 3.415 7.634 20.023 -0.3390 1.4588 -0.7594 32695TIP3 OH252707 3.849 10.804 20.443 0.2430 -0.1305 0.0392 32695TIP3 H152708 3.797 10.868 20.394 -1.3532 -1.6357 -0.3539 32695TIP3 H252709 3.889 10.854 20.514 0.0529 1.5083 -0.9497 32696TIP3 OH252710 2.055 2.868 1.607 0.3665 0.3639 -0.2273 32696TIP3 H152711 2.088 2.916 1.683 2.4275 0.7587 -1.2964 32696TIP3 H252712 2.134 2.835 1.564 -0.7470 0.1965 -2.2215 32697TIP3 OH252713 0.609 11.008 2.440 0.0932 -0.4049 -0.5698 32697TIP3 H152714 0.545 11.044 2.379 -0.7901 -1.1426 -0.1033 32697TIP3 H252715 0.629 11.080 2.500 0.5697 0.1637 -1.3946 32698TIP3 OH252716 9.085 5.144 20.310 -0.5572 -0.7117 -0.3720 32698TIP3 H152717 9.108 5.236 20.296 -1.4343 -0.6073 -1.3075 32698TIP3 H252718 8.993 5.147 20.335 -0.7603 -1.3620 -1.0128 32699TIP3 OH252719 9.505 6.566 3.072 -0.2069 -0.7450 -0.0840 32699TIP3 H152720 9.569 6.496 3.085 1.2350 0.2334 -1.5059 32699TIP3 H252721 9.558 6.646 3.070 -1.5800 0.1816 -0.4469 32700TIP3 OH252722 5.555 6.099 20.702 -0.2205 -0.1742 -0.6655 32700TIP3 H152723 5.554 6.012 20.741 0.4313 0.3421 0.5487 32700TIP3 H252724 5.463 6.122 20.693 -0.3938 -0.5644 -0.0019 32701TIP3 OH252725 9.765 10.623 19.348 0.5514 0.3095 -0.8774 32701TIP3 H152726 9.782 10.545 19.400 -1.0217 -1.2840 -2.5812 32701TIP3 H252727 9.710 10.592 19.276 -0.0705 2.9936 -1.6774 32702TIP3 OH252728 8.428 11.425 0.971 -0.3024 -0.2174 0.0447 32702TIP3 H152729 8.429 11.426 0.875 -1.7533 0.4061 0.0210 32702TIP3 H252730 8.355 11.481 0.996 -0.7503 -1.3636 1.4953 32703TIP3 OH252731 8.444 6.599 3.355 0.4301 -0.3676 -0.0930 32703TIP3 H152732 8.371 6.658 3.335 0.1648 -0.6590 0.0033 32703TIP3 H252733 8.418 6.555 3.436 0.4673 -0.8667 -0.3471 32704TIP3 OH252734 0.767 3.465 1.981 0.7437 0.1444 -0.1805 32704TIP3 H152735 0.832 3.455 2.050 0.7484 1.1926 -0.0093 32704TIP3 H252736 0.817 3.501 1.907 0.5481 -0.0083 -0.3886 32705TIP3 OH252737 1.253 9.168 2.466 1.0645 0.4330 -0.3464 32705TIP3 H152738 1.342 9.179 2.501 0.9254 0.0752 0.1265 32705TIP3 H252739 1.222 9.258 2.454 0.5988 0.6235 1.8169 32706TIP3 OH252740 1.386 3.054 0.884 -0.1702 -0.5637 -0.2289 32706TIP3 H152741 1.330 3.128 0.909 -0.0337 -0.3127 -0.6598 32706TIP3 H252742 1.351 3.026 0.799 -0.9910 -1.7668 0.4734 32707TIP3 OH252743 4.104 4.859 0.552 -0.1860 0.3069 0.2663 32707TIP3 H152744 4.147 4.927 0.500 -0.3188 0.3975 0.2754 32707TIP3 H252745 4.162 4.783 0.544 0.4852 0.7186 1.0877 32708TIP3 OH252746 5.359 10.861 0.317 0.7363 -0.1842 0.0009 32708TIP3 H152747 5.425 10.913 0.272 0.4222 -0.4730 -0.8075 32708TIP3 H252748 5.295 10.838 0.249 1.6003 -2.8635 -0.0203 32709TIP3 OH252749 2.310 3.754 1.387 -0.1729 -0.2945 0.2311 32709TIP3 H152750 2.276 3.825 1.334 -2.4622 -0.3072 1.5351 32709TIP3 H252751 2.241 3.687 1.385 0.4929 -1.0785 1.6477 32710TIP3 OH252752 11.119 2.062 3.574 0.0374 -0.3262 0.0257 32710TIP3 H152753 11.191 2.099 3.625 -1.6428 -0.4098 2.6357 32710TIP3 H252754 11.079 2.137 3.530 -0.4449 0.3063 1.4842 32711TIP3 OH252755 10.396 10.123 20.050 0.5310 -0.0704 0.1564 32711TIP3 H152756 10.304 10.112 20.073 0.4728 0.0241 -0.0302 32711TIP3 H252757 10.444 10.097 20.129 0.3217 0.6432 0.5327 32712TIP3 OH252758 1.923 2.352 19.886 -0.2492 0.1726 0.3026 32712TIP3 H152759 1.830 2.357 19.908 -0.3912 -0.3962 -0.1639 32712TIP3 H252760 1.941 2.435 19.842 -0.6745 0.0558 -0.1079 32713TIP3 OH252761 0.338 10.552 1.198 0.4731 0.0447 0.1268 32713TIP3 H152762 0.293 10.590 1.122 -0.8338 -2.0788 -0.2674 32713TIP3 H252763 0.418 10.603 1.207 -0.5598 1.9922 -1.0954 32714TIP3 OH252764 1.874 4.608 2.347 -0.1647 -0.5349 -0.1288 32714TIP3 H152765 1.844 4.681 2.293 3.2986 -1.1299 -3.2589 32714TIP3 H252766 1.857 4.530 2.294 1.4168 -1.3981 0.5562 32715TIP3 OH252767 10.363 3.476 1.788 0.4453 0.4295 0.2200 32715TIP3 H152768 10.302 3.525 1.844 0.5173 0.2819 0.4291 32715TIP3 H252769 10.447 3.519 1.800 0.4694 0.3709 0.2602 32716TIP3 OH252770 3.398 10.536 22.140 0.6000 0.3715 0.2759 32716TIP3 H152771 3.332 10.495 22.195 1.1171 -0.9829 -0.0914 32716TIP3 H252772 3.475 10.480 22.148 0.9769 0.6549 -1.1006 32717TIP3 OH252773 7.702 11.426 1.212 0.7177 -0.5950 0.1401 32717TIP3 H152774 7.777 11.485 1.217 1.1357 -1.2268 1.8796 32717TIP3 H252775 7.720 11.358 1.276 -2.3441 0.3936 2.2653 32718TIP3 OH252776 9.500 4.103 2.264 0.2811 -0.1540 -0.3908 32718TIP3 H152777 9.507 4.198 2.267 2.7729 -0.2700 -0.1898 32718TIP3 H252778 9.411 4.086 2.234 -0.2507 2.2188 -0.3591 32719TIP3 OH252779 8.065 6.592 1.039 -0.4057 -0.3254 0.3798 32719TIP3 H152780 8.043 6.619 0.950 -0.7714 1.2936 0.9229 32719TIP3 H252781 8.103 6.505 1.029 -1.0306 -0.4444 -1.2828 32720TIP3 OH252782 4.059 9.814 2.418 0.5699 0.4673 -0.1315 32720TIP3 H152783 4.011 9.887 2.379 -0.6744 0.0999 0.6468 32720TIP3 H252784 4.133 9.855 2.462 1.3037 1.0085 -1.7635 32721TIP3 OH252785 8.060 4.524 20.810 -0.0913 -0.1630 0.6561 32721TIP3 H152786 8.120 4.456 20.840 0.5346 0.3560 0.5923 32721TIP3 H252787 8.059 4.514 20.715 0.5743 0.3886 0.5885 32722TIP3 OH252788 2.314 8.447 22.071 0.4548 -0.1151 -0.2233 32722TIP3 H152789 2.279 8.505 22.138 3.2211 0.5596 0.7651 32722TIP3 H252790 2.358 8.506 22.009 0.6549 -0.9583 -0.9115 32723TIP3 OH252791 9.184 4.473 20.418 -0.5547 -0.1869 -0.5298 32723TIP3 H152792 9.246 4.512 20.356 0.0264 0.4391 0.4193 32723TIP3 H252793 9.127 4.545 20.445 -1.5795 -0.7076 -1.2194 32724TIP3 OH252794 3.578 6.218 20.120 0.1609 -0.1285 -0.1472 32724TIP3 H152795 3.644 6.284 20.142 -2.0478 1.7019 1.3083 32724TIP3 H252796 3.624 6.134 20.132 2.3134 1.0513 0.4356 32725TIP3 OH252797 0.275 6.977 22.263 -0.2650 -0.0238 0.3655 32725TIP3 H152798 0.293 6.897 22.312 0.5813 -0.2533 -0.2903 32725TIP3 H252799 0.361 7.010 22.239 -0.5491 1.7169 1.5755 32726TIP3 OH252800 3.872 2.995 2.383 -0.3023 -0.3984 0.1655 32726TIP3 H152801 3.870 3.051 2.460 -0.4221 0.1911 -0.2609 32726TIP3 H252802 3.802 2.931 2.398 -2.0104 1.1983 -0.5326 32727TIP3 OH252803 0.676 11.045 3.712 0.4918 -0.0588 -0.3045 32727TIP3 H152804 0.743 10.979 3.727 0.6120 0.1898 0.2975 32727TIP3 H252805 0.698 11.116 3.773 -0.8844 -0.4001 0.6528 32728TIP3 OH252806 8.715 3.198 2.686 0.2926 -0.4419 0.1052 32728TIP3 H152807 8.734 3.151 2.767 2.1217 -0.9173 -0.5515 32728TIP3 H252808 8.798 3.240 2.662 -0.9373 2.1342 -0.0091 32729TIP3 OH252809 10.440 7.011 20.015 -0.2294 0.3096 -0.1191 32729TIP3 H152810 10.496 6.983 20.088 -0.2819 0.3453 -0.0648 32729TIP3 H252811 10.380 6.937 20.002 -0.8225 0.6852 0.4777 32730TIP3 OH252812 6.527 9.266 2.390 -0.3694 0.1949 0.4828 32730TIP3 H152813 6.450 9.266 2.333 -0.7769 0.9461 1.0110 32730TIP3 H252814 6.592 9.317 2.341 -0.2037 -0.4330 0.0396 32731TIP3 OH252815 6.410 0.456 1.348 -0.0308 -0.2429 -0.0583 32731TIP3 H152816 6.475 0.431 1.282 -0.8883 -0.3110 -0.8985 32731TIP3 H252817 6.425 0.550 1.362 -0.0533 -0.1515 -0.6098 32732TIP3 OH252818 9.422 2.622 0.412 -0.4611 -0.1273 -0.1495 32732TIP3 H152819 9.445 2.685 0.481 -0.8902 -0.3590 0.2101 32732TIP3 H252820 9.472 2.652 0.335 1.9979 -1.2862 0.8836 32733TIP3 OH252821 0.187 9.048 2.659 -0.2946 -0.1913 0.4934 32733TIP3 H152822 0.257 9.090 2.709 -0.2445 0.1445 0.1429 32733TIP3 H252823 0.225 8.966 2.629 -0.0210 0.0340 0.2250 32734TIP3 OH252824 0.938 10.470 20.459 0.5858 -0.3146 -0.4252 32734TIP3 H152825 0.985 10.528 20.519 -0.4377 1.3411 -1.1516 32734TIP3 H252826 0.857 10.448 20.505 0.7974 -0.8633 -0.3106 32735TIP3 OH252827 9.992 8.854 0.511 -0.2556 -0.1742 -0.5663 32735TIP3 H152828 9.948 8.774 0.484 -1.1665 0.2483 -0.3813 32735TIP3 H252829 9.994 8.849 0.607 -0.5118 0.1165 -0.5431 32736TIP3 OH252830 2.120 4.059 2.540 -1.0335 -0.5808 0.0397 32736TIP3 H152831 2.067 4.096 2.470 -1.2792 -0.5194 0.2568 32736TIP3 H252832 2.210 4.063 2.507 -1.2536 -1.6976 -0.7877 32737TIP3 OH252833 3.728 0.201 20.695 0.1788 0.2003 -0.2480 32737TIP3 H152834 3.698 0.177 20.783 0.5406 0.5499 -0.0279 32737TIP3 H252835 3.651 0.188 20.639 -0.2138 0.5289 0.2128 32738TIP3 OH252836 2.273 0.340 1.047 0.1816 0.4038 0.4068 32738TIP3 H152837 2.322 0.402 1.101 0.7930 0.4594 -0.1873 32738TIP3 H252838 2.321 0.257 1.055 -0.1520 0.2225 0.5421 32739TIP3 OH252839 10.153 0.720 3.399 0.2330 0.4339 -0.1102 32739TIP3 H152840 10.085 0.653 3.408 1.2036 -0.7510 -1.2185 32739TIP3 H252841 10.169 0.751 3.488 -0.9545 -0.0740 0.2911 32740TIP3 OH252842 1.141 9.894 3.545 0.2144 0.0992 0.4468 32740TIP3 H152843 1.207 9.829 3.522 -1.0494 -0.7822 -0.8844 32740TIP3 H252844 1.086 9.851 3.610 -1.1634 -0.5516 -1.1009 32741TIP3 OH252845 1.149 5.304 21.737 0.3562 0.0189 0.2720 32741TIP3 H152846 1.067 5.334 21.697 0.4296 -0.1185 0.0146 32741TIP3 H252847 1.208 5.290 21.663 0.2811 -0.8922 0.3694 32742TIP3 OH252848 1.427 4.784 19.392 0.9523 0.1092 -0.2960 32742TIP3 H152849 1.404 4.773 19.484 -0.3478 2.6939 -0.2269 32742TIP3 H252850 1.501 4.844 19.393 0.4623 0.7310 -0.9490 32743TIP3 OH252851 10.065 1.954 2.398 -0.5895 -0.5152 0.5190 32743TIP3 H152852 9.969 1.959 2.397 -0.5483 1.5686 1.5090 32743TIP3 H252853 10.091 2.017 2.464 1.4967 -0.9536 0.1719 32744TIP3 OH252854 4.916 7.624 2.604 0.0109 0.1651 0.0655 32744TIP3 H152855 4.867 7.593 2.681 -1.2529 -0.7442 -1.0480 32744TIP3 H252856 4.891 7.716 2.595 1.2049 0.6619 1.4833 32745TIP3 OH252857 1.578 4.005 21.620 0.5482 0.2320 -0.2858 32745TIP3 H152858 1.573 3.918 21.581 -3.6825 -0.5493 1.4144 32745TIP3 H252859 1.526 4.060 21.562 0.9550 0.9829 0.0540 32746TIP3 OH252860 6.290 0.704 20.233 0.2331 -0.0329 0.7517 32746TIP3 H152861 6.270 0.629 20.177 -2.6059 1.3499 -0.3259 32746TIP3 H252862 6.340 0.763 20.177 -0.0328 0.0780 0.6262 32747TIP3 OH252863 10.513 6.160 2.491 0.1263 0.3178 -0.1386 32747TIP3 H152864 10.517 6.089 2.427 0.2789 0.3885 -0.2066 32747TIP3 H252865 10.573 6.135 2.560 -1.3217 -0.6119 0.8449 32748TIP3 OH252866 6.401 10.580 20.953 0.0286 0.1183 -0.5978 32748TIP3 H152867 6.456 10.522 20.901 -0.3882 -1.0700 0.2527 32748TIP3 H252868 6.352 10.631 20.888 1.5174 0.6422 -1.3578 32749TIP3 OH252869 0.417 3.641 2.320 0.7573 -0.0028 -0.3057 32749TIP3 H152870 0.420 3.550 2.347 1.1218 0.4257 1.1925 32749TIP3 H252871 0.330 3.652 2.283 0.8593 -1.0493 -0.8936 32750TIP3 OH252872 0.636 9.746 1.696 -0.2941 0.1659 -0.0548 32750TIP3 H152873 0.699 9.816 1.680 0.0872 -0.1037 0.2176 32750TIP3 H252874 0.652 9.683 1.626 -0.3280 0.1418 -0.0409 32751TIP3 OH252875 11.258 8.332 0.499 -0.0174 -0.1799 0.4488 32751TIP3 H152876 11.306 8.255 0.529 -0.9735 -1.1314 -0.3635 32751TIP3 H252877 11.170 8.299 0.478 0.2498 0.6089 -2.2738 32752TIP3 OH252878 0.677 0.250 3.172 0.3333 -0.0415 0.3090 32752TIP3 H152879 0.663 0.300 3.091 -0.7713 0.7348 0.9684 32752TIP3 H252880 0.671 0.159 3.144 -2.5783 0.1895 -0.1275 32753TIP3 OH252881 3.758 9.240 2.546 -0.1181 -0.1696 -0.1608 32753TIP3 H152882 3.714 9.325 2.557 1.5209 0.6671 0.1983 32753TIP3 H252883 3.824 9.256 2.478 2.3106 -0.2562 2.0391 32754TIP3 OH252884 10.890 11.083 22.222 0.1666 0.6513 -0.1927 32754TIP3 H152885 10.926 11.040 22.299 0.9438 -0.1510 -0.9795 32754TIP3 H252886 10.952 11.154 22.203 0.9385 -0.2048 -1.0455 32755TIP3 OH252887 6.873 8.685 21.960 -0.1952 -0.3539 -0.0486 32755TIP3 H152888 6.872 8.757 21.896 -0.6480 0.1876 0.5428 32755TIP3 H252889 6.837 8.610 21.912 0.0123 -0.1168 -0.5919 32756TIP3 OH252890 3.362 3.076 20.124 -0.0206 -0.6074 -0.3267 32756TIP3 H152891 3.336 3.130 20.049 -0.1744 -1.0086 -0.5657 32756TIP3 H252892 3.390 2.993 20.085 0.8808 -0.4592 -0.0131 32757TIP3 OH252893 2.636 0.455 21.695 0.1806 -0.2353 0.4470 32757TIP3 H152894 2.607 0.372 21.733 -1.3605 0.7664 1.6029 32757TIP3 H252895 2.554 0.504 21.681 1.1566 2.1857 2.4668 32758TIP3 OH252896 5.656 3.980 0.617 -0.3907 -0.0195 0.4053 32758TIP3 H152897 5.606 3.996 0.537 0.0123 -0.9464 -0.0442 32758TIP3 H252898 5.744 4.013 0.598 -0.7501 1.4176 1.1227 32759TIP3 OH252899 4.796 7.988 20.584 0.1893 0.2098 0.0182 32759TIP3 H152900 4.803 7.978 20.679 -0.7841 -0.5040 0.0289 32759TIP3 H252901 4.730 7.923 20.557 0.5063 0.3418 -1.1535 32760TIP3 OH252902 1.716 0.028 4.037 -0.4807 0.2829 -0.3170 32760TIP3 H152903 1.789 0.082 4.008 -0.3212 -0.0628 -0.5620 32760TIP3 H252904 1.756 -0.052 4.069 -0.5428 1.1341 2.0782 32761TIP3 OH252905 6.871 11.289 21.313 -0.4254 -0.0926 0.0320 32761TIP3 H152906 6.811 11.217 21.293 0.0610 -0.6230 0.4562 32761TIP3 H252907 6.927 11.256 21.383 -0.1185 0.6605 0.1597 32762TIP3 OH252908 7.048 0.348 19.795 0.0687 -0.2085 -0.6609 32762TIP3 H152909 7.137 0.323 19.819 0.0316 -0.3887 -0.7088 32762TIP3 H252910 7.028 0.422 19.852 0.0412 -0.5314 -0.2494 32763TIP3 OH252911 7.579 8.153 19.175 -0.3113 0.2960 -0.3368 32763TIP3 H152912 7.484 8.138 19.178 -0.3205 -0.0456 -1.5130 32763TIP3 H252913 7.592 8.207 19.097 0.3113 1.8097 0.7648 32764TIP3 OH252914 8.752 0.958 19.138 0.0459 -0.0411 -0.1646 32764TIP3 H152915 8.832 0.907 19.151 -0.4451 -0.6575 0.5422 32764TIP3 H252916 8.698 0.903 19.080 -1.1367 -1.1049 1.8548 32765TIP3 OH252917 2.878 10.467 3.968 0.2886 -0.0035 0.6243 32765TIP3 H152918 2.878 10.550 3.921 0.5925 0.1643 0.9171 32765TIP3 H252919 2.787 10.454 3.994 -0.1873 -0.8423 -1.2967 32766TIP3 OH252920 3.913 10.487 0.171 0.8768 0.5152 -0.1258 32766TIP3 H152921 3.826 10.469 0.206 0.9267 -2.0750 -1.1048 32766TIP3 H252922 3.900 10.501 0.078 1.3997 1.2798 -0.0961 32767TIP3 OH252923 9.891 10.065 20.883 0.7125 -0.4977 -0.1832 32767TIP3 H152924 9.905 9.981 20.927 -0.7108 -0.1399 1.0553 32767TIP3 H252925 9.862 10.124 20.953 0.0740 0.5738 -1.3082 32768TIP3 OH252926 10.175 2.004 1.008 -0.0767 0.3534 -0.0870 32768TIP3 H152927 10.229 1.986 1.085 -1.1724 -1.1921 0.3393 32768TIP3 H252928 10.172 1.921 0.960 -2.7950 0.1251 0.3672 32769TIP3 OH252929 6.104 3.878 1.123 -0.1134 -0.0049 0.4292 32769TIP3 H152930 6.094 3.882 1.028 0.4564 0.7254 0.3952 32769TIP3 H252931 6.039 3.940 1.156 -0.4972 -0.4549 0.5395 32770TIP3 OH252932 4.192 10.561 19.538 0.0796 0.4022 -0.2790 32770TIP3 H152933 4.192 10.623 19.465 1.6819 -1.0631 -1.6249 32770TIP3 H252934 4.285 10.549 19.560 -0.0621 -2.0653 -0.6524 32771TIP3 OH252935 6.907 8.045 22.118 -0.2459 -0.4153 -0.3527 32771TIP3 H152936 6.871 8.020 22.033 -0.9058 -2.5038 0.4853 32771TIP3 H252937 7.001 8.039 22.107 -0.3280 -0.6376 -0.9612 32772TIP3 OH252938 2.191 5.504 1.228 0.7904 0.5742 -0.4607 32772TIP3 H152939 2.260 5.547 1.177 1.8706 -0.1257 0.3732 32772TIP3 H252940 2.197 5.544 1.314 2.8352 -2.1633 0.8171 32773TIP3 OH252941 0.294 3.612 1.762 0.3609 0.0266 0.0653 32773TIP3 H152942 0.237 3.600 1.686 0.5561 -1.4676 0.1133 32773TIP3 H252943 0.353 3.683 1.738 1.0670 -1.0575 -1.6084 32774TIP3 OH252944 7.311 8.323 20.059 0.7447 0.4720 0.4181 32774TIP3 H152945 7.321 8.408 20.016 1.6616 -0.3250 -1.0277 32774TIP3 H252946 7.400 8.291 20.070 0.3846 -0.7524 -0.0226 32775TIP3 OH252947 3.865 9.732 1.155 -0.2849 0.4952 -0.2815 32775TIP3 H152948 3.830 9.821 1.158 -0.6438 0.3259 0.6925 32775TIP3 H252949 3.955 9.743 1.125 -0.1705 1.2409 0.3125 32776TIP3 OH252950 3.859 1.172 2.036 0.1860 -0.2885 -0.1196 32776TIP3 H152951 3.899 1.158 1.950 0.1453 -0.4462 -0.1150 32776TIP3 H252952 3.798 1.098 2.046 -0.0894 -0.0647 -0.1188 32777TIP3 OH252953 4.046 6.424 0.230 0.3337 -0.1763 -0.6581 32777TIP3 H152954 4.034 6.518 0.215 -2.0451 -0.5486 -1.5416 32777TIP3 H252955 4.118 6.400 0.171 1.3022 1.1479 -0.0647 32778TIP3 OH252956 5.687 8.179 2.502 0.0332 -0.1960 -0.2469 32778TIP3 H152957 5.699 8.109 2.567 -0.6213 -0.7386 -0.6930 32778TIP3 H252958 5.622 8.144 2.441 -0.2052 0.7526 -0.5599 32779TIP3 OH252959 6.700 7.293 1.886 0.0975 -0.8504 -0.6788 32779TIP3 H152960 6.758 7.368 1.877 -1.5979 0.6964 0.5645 32779TIP3 H252961 6.710 7.244 1.804 3.5468 -1.0424 -0.2857 32780TIP3 OH252962 11.264 5.272 0.323 0.4011 -0.0687 0.2921 32780TIP3 H152963 11.210 5.243 0.249 2.0641 -1.8289 -0.3233 32780TIP3 H252964 11.214 5.250 0.401 -0.5576 0.0747 -0.2768 32781TIP3 OH252965 3.382 0.175 3.191 -0.3780 -0.4397 0.1072 32781TIP3 H152966 3.370 0.104 3.254 1.4351 -0.9185 -0.0230 32781TIP3 H252967 3.449 0.230 3.231 -0.9780 0.6030 -0.3032 32782TIP3 OH252968 6.144 2.978 2.581 -0.4757 0.6404 0.4595 32782TIP3 H152969 6.085 3.039 2.536 2.4193 2.1733 -1.6012 32782TIP3 H252970 6.107 2.892 2.564 -1.7686 1.4813 -1.3358 32783TIP3 OH252971 2.638 7.905 0.088 0.1359 0.8010 1.1162 32783TIP3 H152972 2.588 7.958 0.026 -0.8650 -0.2024 1.0418 32783TIP3 H252973 2.729 7.931 0.073 0.1051 -0.4045 -1.8029 32784TIP3 OH252974 6.375 10.756 4.021 0.2756 -0.1811 -0.0165 32784TIP3 H152975 6.319 10.811 4.075 -0.7565 -0.8001 -0.4233 32784TIP3 H252976 6.314 10.706 3.967 1.2479 -0.3933 -0.9481 32785TIP3 OH252977 0.272 10.799 19.990 0.6171 0.1507 -0.0157 32785TIP3 H152978 0.244 10.751 20.067 2.0056 0.5503 0.7685 32785TIP3 H252979 0.355 10.839 20.015 1.7300 -0.6844 -2.0894 32786TIP3 OH252980 9.339 5.738 0.793 0.4150 0.4614 -0.0834 32786TIP3 H152981 9.268 5.773 0.848 0.2519 -0.6121 0.4126 32786TIP3 H252982 9.294 5.684 0.728 0.6873 0.9387 -0.6902 32787TIP3 OH252983 8.838 6.871 22.374 0.5309 0.3017 -0.0605 32787TIP3 H152984 8.845 6.916 22.458 -0.1958 -1.4190 0.9849 32787TIP3 H252985 8.928 6.853 22.349 0.7292 -0.5493 1.1692 32788TIP3 OH252986 3.468 8.168 0.755 0.2087 -0.2496 0.1294 32788TIP3 H152987 3.513 8.087 0.735 0.5397 -0.3462 1.2175 32788TIP3 H252988 3.437 8.158 0.845 0.9272 1.1157 0.5635 32789TIP3 OH252989 1.809 8.775 0.197 0.1859 -0.9515 -0.5275 32789TIP3 H152990 1.745 8.795 0.129 -0.2654 -2.7209 -0.6619 32789TIP3 H252991 1.893 8.800 0.158 -0.3161 0.9264 -0.5314 32790TIP3 OH252992 10.836 10.085 1.104 -0.0245 -0.3303 0.7175 32790TIP3 H152993 10.775 10.158 1.119 0.8319 0.7246 -0.6832 32790TIP3 H252994 10.783 10.019 1.060 -0.0960 0.8004 -0.9937 32791TIP3 OH252995 10.474 9.803 19.532 0.4513 -0.5483 0.0683 32791TIP3 H152996 10.505 9.713 19.524 0.8843 -0.3779 -0.1819 32791TIP3 H252997 10.380 9.797 19.515 1.0547 -0.3673 -4.7146 32792TIP3 OH252998 8.892 1.017 0.195 0.3014 -0.2555 -0.3032 32792TIP3 H152999 8.933 0.932 0.209 2.1191 0.6108 -0.0563 32792TIP3 H253000 8.887 1.057 0.282 -0.6492 -0.1365 -0.3996 32793TIP3 OH253001 2.935 4.455 0.602 0.0754 0.8479 -0.5425 32793TIP3 H153002 2.843 4.468 0.578 -0.2205 0.7927 0.5131 32793TIP3 H253003 2.931 4.401 0.681 1.0265 0.7152 -0.5794 32794TIP3 OH253004 3.204 4.375 22.286 -0.2233 -1.2385 -0.1276 32794TIP3 H153005 3.153 4.344 22.210 -2.8190 -0.2260 1.0874 32794TIP3 H253006 3.181 4.314 22.356 0.1840 -0.6864 0.4906 32795TIP3 OH253007 8.259 7.034 20.386 0.0267 -0.3594 0.3734 32795TIP3 H153008 8.335 6.989 20.348 -0.3955 0.2191 -1.2443 32795TIP3 H253009 8.199 6.964 20.410 0.0780 -0.7410 -0.5685 32796TIP3 OH253010 8.667 4.380 21.768 0.6378 -0.4119 -0.6690 32796TIP3 H153011 8.665 4.417 21.680 1.6260 1.2232 -0.0527 32796TIP3 H253012 8.728 4.436 21.816 -1.4672 0.0959 1.6339 32797TIP3 OH253013 6.708 1.038 0.829 0.4483 0.3171 0.0280 32797TIP3 H153014 6.692 1.058 0.736 2.0613 -1.5079 -0.7006 32797TIP3 H253015 6.759 1.112 0.860 0.7891 0.4576 -0.8315 32798TIP3 OH253016 9.936 4.282 2.915 -0.1020 -0.5597 -0.3017 32798TIP3 H153017 9.929 4.283 3.010 0.4676 -0.3377 -0.2567 32798TIP3 H253018 9.911 4.193 2.889 -0.4626 -0.5558 0.0380 32799TIP3 OH253019 8.777 3.434 20.097 -0.6898 -0.2232 -0.0206 32799TIP3 H153020 8.812 3.424 20.008 1.1844 0.5223 0.6084 32799TIP3 H253021 8.802 3.353 20.141 0.1161 0.2469 0.3885 32800TIP3 OH253022 8.081 6.112 0.678 -0.2625 0.1377 -0.6063 32800TIP3 H153023 8.149 6.091 0.741 0.5560 -1.9158 -2.0816 32800TIP3 H253024 7.999 6.106 0.728 0.3925 -0.8217 0.3861 32801TIP3 OH253025 2.303 5.382 1.564 -0.6105 -0.4483 -0.1544 32801TIP3 H153026 2.339 5.391 1.652 1.1441 -0.2305 -0.8406 32801TIP3 H253027 2.329 5.463 1.519 0.5472 -1.5116 -1.5106 32802TIP3 OH253028 3.539 6.505 0.557 -0.4509 -0.4334 0.2587 32802TIP3 H153029 3.572 6.549 0.479 2.6541 -3.1331 -0.2243 32802TIP3 H253030 3.496 6.426 0.524 -0.6335 -0.7411 1.1884 32803TIP3 OH253031 11.454 11.372 3.239 0.0808 0.6097 -0.7696 32803TIP3 H153032 11.471 11.361 3.332 -0.0186 2.7365 -0.4430 32803TIP3 H253033 11.482 11.290 3.199 2.1536 0.4383 0.8790 32804TIP3 OH253034 6.429 3.693 22.364 0.0706 -0.1342 0.2271 32804TIP3 H153035 6.406 3.739 22.445 -1.0738 -0.3356 0.0390 32804TIP3 H253036 6.440 3.602 22.391 2.9907 0.2696 0.7250 32805TIP3 OH253037 3.141 2.473 21.334 0.0097 0.0239 -0.2093 32805TIP3 H153038 3.146 2.458 21.240 -0.8066 -0.0673 -0.2456 32805TIP3 H253039 3.060 2.524 21.346 1.5700 2.5610 0.1414 32806TIP3 OH253040 0.301 10.556 18.502 0.6057 0.0736 0.4735 32806TIP3 H153041 0.353 10.490 18.456 -0.4666 0.3792 -1.2660 32806TIP3 H253042 0.319 10.637 18.456 -0.2124 0.4778 0.8377 32807TIP3 OH253043 8.300 2.113 20.087 0.5715 0.8412 0.1684 32807TIP3 H153044 8.390 2.103 20.118 0.8412 -0.4543 -0.9322 32807TIP3 H253045 8.259 2.028 20.108 0.2975 0.5485 -1.4525 32808TIP3 OH253046 6.316 1.733 0.667 0.0456 0.3176 -0.3921 32808TIP3 H153047 6.323 1.713 0.574 0.3590 -2.7473 0.1870 32808TIP3 H253048 6.225 1.760 0.679 -0.0790 0.4286 -1.5222 32809TIP3 OH253049 4.461 9.263 21.916 -0.0571 -0.0154 0.3726 32809TIP3 H153050 4.526 9.279 21.848 -0.0376 1.2840 0.6772 32809TIP3 H253051 4.461 9.343 21.968 -1.4995 -0.2141 0.7111 32810TIP3 OH253052 10.415 6.204 0.293 0.1830 0.4537 0.1322 32810TIP3 H153053 10.472 6.128 0.286 -0.0233 0.0559 2.2861 32810TIP3 H253054 10.420 6.230 0.385 -1.6435 1.5503 -0.0334 32811TIP3 OH253055 9.170 2.347 3.842 -0.2902 -0.2030 -0.2200 32811TIP3 H153056 9.183 2.296 3.763 -1.6817 -0.4285 -0.3254 32811TIP3 H253057 9.198 2.290 3.914 -1.9213 -1.1912 -0.3269 32812TIP3 OH253058 0.264 0.566 3.318 0.1743 0.7508 0.1866 32812TIP3 H153059 0.349 0.595 3.283 -1.2604 2.5344 -2.1170 32812TIP3 H253060 0.200 0.595 3.253 -2.0824 -2.2468 0.8436 32813TIP3 OH253061 5.179 4.192 4.106 0.1829 -0.3267 -0.0668 32813TIP3 H153062 5.141 4.278 4.091 -5.0194 -2.2265 0.4145 32813TIP3 H253063 5.215 4.197 4.195 0.4855 1.4120 -0.2552 32814TIP3 OH253064 10.383 10.835 2.159 -0.4168 0.9257 0.0987 32814TIP3 H153065 10.405 10.853 2.068 -1.7046 0.2131 -0.3837 32814TIP3 H253066 10.454 10.874 2.210 0.8195 0.4781 -1.2442 32815TIP3 OH253067 5.654 9.222 21.595 -0.1218 0.0398 0.2782 32815TIP3 H153068 5.624 9.274 21.520 0.2559 0.4891 0.4301 32815TIP3 H253069 5.585 9.158 21.609 0.1361 -0.5303 -0.9185 32816TIP3 OH253070 11.268 5.043 2.900 0.0792 -0.6561 -0.2061 32816TIP3 H153071 11.276 4.966 2.844 2.8728 -1.3672 1.0185 32816TIP3 H253072 11.264 5.008 2.989 -0.6825 0.5655 0.2588 32817TIP3 OH253073 6.734 9.986 21.884 -0.2069 -0.3293 -0.4077 32817TIP3 H153074 6.769 10.040 21.955 -1.0697 1.4479 -1.2585 32817TIP3 H253075 6.639 9.992 21.894 -0.3541 -2.8065 0.2259 32818TIP3 OH253076 10.985 11.023 1.343 0.2981 1.2062 0.3221 32818TIP3 H153077 10.971 10.993 1.433 0.5662 -2.0753 -0.6115 32818TIP3 H253078 10.898 11.028 1.305 0.3283 -0.0098 0.0555 32819TIP3 OH253079 8.508 3.469 4.168 -0.1063 0.1573 -0.2290 32819TIP3 H153080 8.573 3.454 4.099 1.7458 -3.2354 1.9395 32819TIP3 H253081 8.438 3.407 4.148 -1.5044 1.9432 -1.1002 32820TIP3 OH253082 6.903 9.444 20.307 -0.2553 0.2299 0.4321 32820TIP3 H153083 6.815 9.410 20.289 -0.8415 2.1070 -0.4712 32820TIP3 H253084 6.889 9.517 20.366 0.2729 2.5652 -2.1212 32821TIP3 OH253085 1.885 1.430 1.692 -0.6639 0.2760 -0.8818 32821TIP3 H153086 1.896 1.339 1.665 -2.0588 -0.3707 0.5965 32821TIP3 H253087 1.837 1.471 1.620 -0.2392 -0.2074 -1.4508 32822TIP3 OH253088 0.166 2.592 22.138 -0.2243 -0.2600 0.7007 32822TIP3 H153089 0.177 2.498 22.150 -1.4416 -0.3551 1.2892 32822TIP3 H253090 0.203 2.631 22.217 2.3815 -0.0307 -0.5174 32823TIP3 OH253091 3.417 5.995 3.121 -0.1239 0.4059 -0.2727 32823TIP3 H153092 3.384 6.016 3.034 -0.8831 0.6394 0.0666 32823TIP3 H253093 3.499 6.044 3.128 -0.2536 0.6888 -0.7107 32824TIP3 OH253094 11.254 0.359 21.213 -0.1076 0.1125 0.3911 32824TIP3 H153095 11.232 0.329 21.125 -1.0811 -0.8405 0.9422 32824TIP3 H253096 11.264 0.454 21.204 0.0698 0.0012 -0.7856 32825TIP3 OH253097 2.942 9.068 2.478 0.0423 -0.1360 -0.7164 32825TIP3 H153098 2.857 9.066 2.522 0.3482 2.3384 0.1552 32825TIP3 H253099 2.921 9.061 2.385 -0.8604 -2.3151 -0.4017 32826TIP3 OH253100 11.365 7.563 19.388 -0.4821 -0.6429 -0.3853 32826TIP3 H153101 11.397 7.648 19.416 -2.1004 0.0396 -0.4709 32826TIP3 H253102 11.443 7.507 19.384 0.4488 0.5259 0.7482 32827TIP3 OH253103 3.932 3.530 18.956 -0.3082 0.5374 0.2674 32827TIP3 H153104 3.874 3.589 19.004 0.3426 1.1238 0.3544 32827TIP3 H253105 4.002 3.587 18.925 -0.1732 -0.0253 -0.4810 32828TIP3 OH253106 0.060 6.545 0.519 0.6745 0.1318 0.0001 32828TIP3 H153107 0.030 6.475 0.577 -0.6386 -0.8948 -1.7737 32828TIP3 H253108 -0.015 6.604 0.513 1.3128 0.9971 0.4595 32829TIP3 OH253109 6.621 6.777 1.142 0.6351 -0.4295 -0.1274 32829TIP3 H153110 6.556 6.707 1.137 -0.2207 0.2409 1.0252 32829TIP3 H253111 6.663 6.765 1.227 2.1678 -0.9420 -0.9151 32830TIP3 OH253112 9.597 8.572 2.567 -0.5936 0.0194 -0.5836 32830TIP3 H153113 9.513 8.610 2.592 -1.5053 -1.0994 -1.8220 32830TIP3 H253114 9.588 8.479 2.584 0.9236 0.0284 0.5719 32831TIP3 OH253115 5.812 0.936 21.999 0.9992 -0.3109 0.5057 32831TIP3 H153116 5.717 0.926 22.011 0.7645 0.4690 -0.5095 32831TIP3 H253117 5.831 1.021 22.039 1.2673 -0.4298 0.6316 32832TIP3 OH253118 8.542 6.577 19.824 0.0631 -0.0065 0.0107 32832TIP3 H153119 8.608 6.645 19.841 0.6131 -0.5617 0.1019 32832TIP3 H253120 8.547 6.563 19.729 0.7180 -0.6928 0.1399 32833TIP3 OH253121 2.884 6.567 0.741 -0.1469 -0.0233 -0.4330 32833TIP3 H153122 2.919 6.624 0.810 -0.8894 -0.8122 0.6278 32833TIP3 H253123 2.896 6.617 0.660 -1.6867 2.0747 0.5553 32834TIP3 OH253124 11.289 10.258 1.127 -0.7262 -0.1652 0.1341 32834TIP3 H153125 11.303 10.346 1.163 0.9219 0.4532 -1.8116 32834TIP3 H253126 11.198 10.259 1.095 -0.5341 1.0938 -0.4441 32835TIP3 OH253127 10.341 8.427 2.448 -0.7277 -0.3106 0.0452 32835TIP3 H153128 10.435 8.429 2.470 -0.8682 -1.2041 0.8400 32835TIP3 H253129 10.339 8.428 2.353 -0.0121 2.1472 -0.0131 32836TIP3 OH253130 10.749 9.795 0.967 0.1359 0.1029 0.0170 32836TIP3 H153131 10.761 9.774 0.874 -1.5803 -2.0770 0.2119 32836TIP3 H253132 10.665 9.842 0.970 -0.3634 -0.7962 0.5557 32837TIP3 OH253133 11.336 11.108 3.388 0.1709 -0.3945 0.4146 32837TIP3 H153134 11.373 11.094 3.301 -0.1466 1.2441 -0.0089 32837TIP3 H253135 11.389 11.178 3.426 -1.3805 0.8267 0.4435 32838TIP3 OH253136 2.406 7.224 0.531 -0.0466 -0.3930 -0.1244 32838TIP3 H153137 2.317 7.244 0.503 0.5802 -1.7985 -3.5951 32838TIP3 H253138 2.401 7.134 0.565 -0.1064 -0.1169 0.6081 32839TIP3 OH253139 4.769 5.442 2.719 -0.0320 -0.0025 -1.1019 32839TIP3 H153140 4.851 5.417 2.677 -0.3766 0.6414 -2.2128 32839TIP3 H253141 4.773 5.537 2.726 0.1323 -0.1058 0.6304 32840TIP3 OH253142 0.067 4.642 21.146 -0.1474 -0.4013 0.4305 32840TIP3 H153143 0.012 4.594 21.083 1.4078 -1.1343 -0.4201 32840TIP3 H253144 0.134 4.684 21.092 -0.1323 0.8917 1.3976 32841TIP3 OH253145 5.489 10.289 20.665 0.1878 -0.3422 -0.3019 32841TIP3 H153146 5.416 10.314 20.722 0.3512 -1.1777 0.2859 32841TIP3 H253147 5.475 10.196 20.648 2.0038 -0.9227 1.1466 32842TIP3 OH253148 5.413 9.008 2.932 0.3165 0.0953 -0.7297 32842TIP3 H153149 5.339 8.980 2.879 0.1136 -0.1730 -0.3118 32842TIP3 H253150 5.381 9.085 2.979 0.9454 1.2070 -2.0487 32843TIP3 OH253151 3.764 8.039 0.529 0.2966 -0.0937 0.1774 32843TIP3 H153152 3.738 8.117 0.480 0.7627 0.7719 1.2647 32843TIP3 H253153 3.840 8.005 0.481 0.0054 0.0335 -0.3814 32844TIP3 OH253154 10.052 1.703 2.687 -0.1934 0.3720 -0.4366 32844TIP3 H153155 10.117 1.678 2.752 -0.1598 0.3512 -0.4781 32844TIP3 H253156 10.065 1.798 2.676 0.9959 0.1048 -1.7063 32845TIP3 OH253157 9.115 0.725 1.439 -0.0955 -0.5889 -0.7256 32845TIP3 H153158 9.054 0.730 1.365 -1.3097 0.7384 0.3130 32845TIP3 H253159 9.143 0.816 1.452 1.1877 -1.0097 -0.4104 32846TIP3 OH253160 10.497 1.266 0.324 -0.5199 -0.4873 0.2712 32846TIP3 H153161 10.501 1.177 0.359 -0.1624 0.1344 1.9313 32846TIP3 H253162 10.548 1.318 0.387 0.0201 0.7501 -1.1333 32847TIP3 OH253163 4.704 3.547 0.171 0.0560 -0.2243 0.2068 32847TIP3 H153164 4.630 3.488 0.183 0.2506 -0.4072 0.5149 32847TIP3 H253165 4.668 3.620 0.120 -0.6721 0.3145 1.4307 32848TIP3 OH253166 10.877 9.258 2.835 -0.2266 -0.6799 0.9693 32848TIP3 H153167 10.858 9.177 2.786 -0.2075 0.9974 -2.0298 32848TIP3 H253168 10.792 9.302 2.841 0.0718 -0.1133 1.0637 32849TIP3 OH253169 1.404 3.052 20.909 0.4022 0.5177 0.0837 32849TIP3 H153170 1.465 3.099 20.852 2.1643 -0.6024 0.9479 32849TIP3 H253171 1.325 3.106 20.910 0.9156 1.3923 -2.0667 32850TIP3 OH253172 4.284 7.121 0.507 0.3537 -0.5736 1.0778 32850TIP3 H153173 4.245 7.125 0.595 1.1764 -2.2791 1.5652 32850TIP3 H253174 4.352 7.054 0.514 0.9517 -0.1980 -0.6825 32851TIP3 OH253175 2.414 9.214 2.347 -0.2365 -0.0179 0.2250 32851TIP3 H153176 2.432 9.234 2.256 1.0397 0.8160 0.6386 32851TIP3 H253177 2.397 9.298 2.389 -2.3449 -0.4984 0.4962 32852TIP3 OH253178 2.430 10.467 3.263 0.2822 -0.4092 0.1850 32852TIP3 H153179 2.436 10.561 3.244 -0.3958 0.1158 2.2491 32852TIP3 H253180 2.377 10.432 3.191 -0.3787 0.9997 -0.0634 32853TIP3 OH253181 2.933 8.575 20.936 0.1850 -0.7071 -0.0702 32853TIP3 H153182 2.878 8.592 21.012 0.5024 0.3808 -0.0642 32853TIP3 H253183 2.965 8.485 20.949 0.7435 -0.3276 1.4191 32854TIP3 OH253184 5.524 5.984 1.557 0.4786 0.2195 0.1617 32854TIP3 H153185 5.515 5.892 1.531 3.3850 0.1237 -0.7710 32854TIP3 H253186 5.477 6.033 1.489 1.8204 -0.4303 -1.2807 32855TIP3 OH253187 6.821 1.302 3.461 0.3478 0.1227 -0.5095 32855TIP3 H153188 6.840 1.309 3.555 -1.2523 -0.4219 -0.1257 32855TIP3 H253189 6.764 1.377 3.442 0.9319 0.4241 -1.1422 32856TIP3 OH253190 1.764 1.980 2.072 0.6438 -0.4223 -0.1438 32856TIP3 H153191 1.680 1.959 2.113 0.0582 -0.1033 -1.1486 32856TIP3 H253192 1.826 1.984 2.145 -0.0936 -1.2205 0.5568 32857TIP3 OH253193 4.295 8.909 2.208 0.4040 -0.2123 -0.4480 32857TIP3 H153194 4.366 8.931 2.148 -0.2821 -1.8171 -1.9348 32857TIP3 H253195 4.327 8.833 2.256 0.2810 0.0259 0.0223 32858TIP3 OH253196 5.766 0.613 21.135 0.4661 0.2329 -0.0381 32858TIP3 H153197 5.818 0.681 21.178 0.1040 0.1719 0.5194 32858TIP3 H253198 5.803 0.530 21.167 0.3608 0.1827 -0.0429 32859TIP3 OH253199 10.982 6.027 1.059 -0.0161 -0.3791 0.1211 32859TIP3 H153200 10.943 5.939 1.058 -1.9765 0.4563 0.2676 32859TIP3 H253201 10.933 6.074 1.126 1.2830 0.7357 0.3168 32860TIP3 OH253202 10.187 2.191 22.306 -0.1849 -0.3982 0.4858 32860TIP3 H153203 10.216 2.238 22.384 -0.4557 0.3012 0.1716 32860TIP3 H253204 10.187 2.098 22.332 0.3863 -0.2292 1.1000 32861TIP3 OH253205 0.697 4.230 3.399 0.3949 -0.3928 0.3095 32861TIP3 H153206 0.791 4.241 3.385 0.5169 -3.1358 -1.9895 32861TIP3 H253207 0.691 4.154 3.458 -0.4625 1.4930 2.8694 32862TIP3 OH253208 0.914 8.328 22.259 -0.1886 -0.0987 0.0320 32862TIP3 H153209 0.848 8.368 22.315 1.4604 1.0668 1.2631 32862TIP3 H253210 0.941 8.249 22.305 0.1160 0.0663 0.1400 32863TIP3 OH253211 10.600 8.794 1.040 -0.3435 -0.2106 0.1200 32863TIP3 H153212 10.669 8.735 1.010 0.0744 0.7497 -0.9046 32863TIP3 H253213 10.643 8.851 1.104 -0.4785 -0.3411 0.3279 32864TIP3 OH253214 2.355 1.909 1.977 0.3372 -0.0257 -0.3453 32864TIP3 H153215 2.392 1.996 1.986 -0.3754 0.4392 -1.6228 32864TIP3 H253216 2.261 1.922 1.976 0.0910 -1.1085 2.0072 32865TIP3 OH253217 0.836 2.231 3.438 0.3838 0.4548 -0.2572 32865TIP3 H153218 0.854 2.137 3.433 2.4511 0.8369 -1.0205 32865TIP3 H253219 0.756 2.238 3.491 -1.2897 -1.8413 -2.2903 32866TIP3 OH253220 2.972 0.742 1.716 -0.8285 -0.1068 -0.0067 32866TIP3 H153221 2.995 0.711 1.803 -0.5479 0.6710 0.2032 32866TIP3 H253222 3.044 0.799 1.690 -1.4581 0.5881 -0.2639 32867TIP3 OH253223 7.388 1.796 3.140 0.1893 0.3225 0.2148 32867TIP3 H153224 7.427 1.799 3.052 -0.0556 2.4891 0.1434 32867TIP3 H253225 7.456 1.756 3.195 0.5753 -0.5135 -0.8215 32868TIP3 OH253226 5.301 9.184 1.063 0.4545 0.1545 -0.2514 32868TIP3 H153227 5.210 9.182 1.033 0.9409 0.1886 -1.8476 32868TIP3 H253228 5.313 9.272 1.098 -1.0078 -0.8352 3.1374 32869TIP3 OH253229 1.535 2.024 3.321 -0.4212 0.7188 0.2444 32869TIP3 H153230 1.623 1.999 3.349 -0.4153 -0.5933 -0.8500 32869TIP3 H253231 1.496 2.066 3.398 -0.1939 -2.1448 2.0533 32870TIP3 OH253232 0.581 0.027 1.550 -0.6150 -0.0059 -0.3084 32870TIP3 H153233 0.572 0.075 1.468 0.5002 -1.3708 -1.2787 32870TIP3 H253234 0.668 0.052 1.583 -1.0427 0.5147 0.4725 32871TIP3 OH253235 5.419 0.327 1.612 -0.0336 0.2133 0.7263 32871TIP3 H153236 5.383 0.258 1.556 -1.0517 1.1340 0.2170 32871TIP3 H253237 5.343 0.362 1.658 0.5637 0.5841 1.4465 32872TIP3 OH253238 9.184 0.229 1.530 0.4318 0.4305 0.1587 32872TIP3 H153239 9.189 0.214 1.435 1.9522 -2.3158 0.5755 32872TIP3 H253240 9.214 0.319 1.541 1.3095 0.4499 -1.8766 32873TIP3 OH253241 8.472 7.625 19.859 0.4286 0.0214 -0.0807 32873TIP3 H153242 8.559 7.588 19.874 0.8022 1.0234 0.3575 32873TIP3 H253243 8.485 7.720 19.867 -0.7596 0.1723 0.3162 32874TIP3 OH253244 2.385 7.876 1.132 -0.2605 0.3898 -0.6059 32874TIP3 H153245 2.378 7.949 1.072 1.4471 -0.2807 -1.6874 32874TIP3 H253246 2.450 7.904 1.197 2.6832 -1.1004 -2.6646 32875TIP3 OH253247 4.355 5.243 1.204 -0.3631 -0.7599 0.0357 32875TIP3 H153248 4.325 5.171 1.149 0.1668 1.1939 -3.0313 32875TIP3 H253249 4.446 5.221 1.224 -0.0237 -0.7118 -1.3685 32876TIP3 OH253250 10.304 3.111 0.144 -0.1883 -0.2187 -0.4859 32876TIP3 H153251 10.351 3.094 0.226 -0.9143 -0.0067 -0.0220 32876TIP3 H253252 10.247 3.035 0.133 -2.4400 1.1467 0.8865 32877TIP3 OH253253 7.667 4.745 1.828 0.6106 -0.2142 -0.0735 32877TIP3 H153254 7.598 4.709 1.883 0.9619 -1.6342 -0.5094 32877TIP3 H253255 7.734 4.775 1.889 0.2447 -0.1748 0.3087 32878TIP3 OH253256 5.749 11.436 20.398 0.4503 0.3657 -0.3662 32878TIP3 H153257 5.654 11.447 20.394 0.5363 0.7985 -1.6965 32878TIP3 H253258 5.782 11.487 20.323 1.6355 -0.8557 -0.7048 32879TIP3 OH253259 3.564 10.636 2.051 0.8590 -0.7183 0.1678 32879TIP3 H153260 3.649 10.633 2.095 2.2938 0.0685 -2.3428 32879TIP3 H253261 3.581 10.600 1.964 -0.4788 2.6405 -1.6819 32880TIP3 OH253262 8.067 6.444 20.083 0.2168 0.4556 0.6814 32880TIP3 H153263 8.090 6.362 20.126 0.5901 1.5792 2.7715 32880TIP3 H253264 8.123 6.510 20.125 -0.0656 1.7927 -0.9270 32881TIP3 OH253265 6.031 10.600 0.683 0.1480 -0.1810 -0.4208 32881TIP3 H153266 6.059 10.577 0.772 -0.0238 0.7793 -0.1076 32881TIP3 H253267 6.056 10.692 0.673 1.7557 -0.7288 -2.0089 32882TIP3 OH253268 3.878 6.203 2.870 -0.2695 0.7515 -0.2978 32882TIP3 H153269 3.922 6.259 2.807 2.0060 -1.6881 -1.0672 32882TIP3 H253270 3.946 6.178 2.933 -1.4800 -0.1646 0.7181 32883TIP3 OH253271 9.960 6.964 1.074 0.2737 0.3632 0.0582 32883TIP3 H153272 10.020 6.959 0.999 0.6322 0.4738 0.3362 32883TIP3 H253273 9.973 6.882 1.121 -1.2822 -0.5433 -0.9849 32884TIP3 OH253274 4.434 10.068 20.959 -0.4256 0.0257 0.2217 32884TIP3 H153275 4.427 10.160 20.985 0.0308 -0.0739 0.7087 32884TIP3 H253276 4.426 10.069 20.863 -3.8542 0.2498 0.3950 32885TIP3 OH253277 8.517 1.016 20.724 -0.1846 -0.2966 -0.2290 32885TIP3 H153278 8.461 1.075 20.675 -0.5466 0.0853 0.6222 32885TIP3 H253279 8.606 1.049 20.710 -0.0693 -1.3145 -2.1451 32886TIP3 OH253280 5.969 2.046 21.083 0.3938 0.2300 -0.2374 32886TIP3 H153281 5.900 2.008 21.138 -1.7300 0.7909 -2.3749 32886TIP3 H253282 5.988 2.130 21.123 0.2490 -0.1612 0.6846 32887TIP3 OH253283 11.158 9.034 1.041 -0.0155 0.1727 0.3204 32887TIP3 H153284 11.225 8.987 0.991 -0.3670 1.0223 -1.0068 32887TIP3 H253285 11.093 8.967 1.063 1.5523 -0.8040 2.2292 32888TIP3 OH253286 10.673 2.852 0.320 0.3424 -0.6302 0.0515 32888TIP3 H153287 10.629 2.839 0.404 -1.5339 0.8839 -0.5939 32888TIP3 H253288 10.751 2.902 0.341 -0.3475 0.1414 0.8914 32889TIP3 OH253289 7.147 10.407 2.533 -0.1787 -0.2474 0.2382 32889TIP3 H153290 7.093 10.351 2.478 -2.0057 1.0608 0.6194 32889TIP3 H253291 7.230 10.360 2.540 -0.8686 -1.8073 -1.2604 32890TIP3 OH253292 9.075 9.404 1.409 -0.1302 -0.5521 0.5010 32890TIP3 H153293 9.155 9.431 1.454 0.1495 -0.2442 -0.1508 32890TIP3 H253294 9.106 9.357 1.332 -0.5849 -0.7967 0.4645 32891TIP3 OH253295 1.275 6.361 2.472 -0.3122 0.4696 -0.3210 32891TIP3 H153296 1.201 6.306 2.445 0.2273 -0.8022 0.7163 32891TIP3 H253297 1.238 6.420 2.538 -1.2038 2.3412 -2.3528 32892TIP3 OH253298 2.524 4.097 20.114 0.1267 0.8471 -0.4809 32892TIP3 H153299 2.477 4.072 20.193 1.8769 -0.1538 0.3057 32892TIP3 H253300 2.466 4.072 20.042 -0.8248 0.3126 0.4440 32893TIP3 OH253301 0.655 10.602 20.777 0.5537 -0.2880 -0.6804 32893TIP3 H153302 0.702 10.674 20.818 -0.6080 0.0267 0.1416 32893TIP3 H253303 0.719 10.561 20.720 2.1671 -0.5766 1.2434 32894TIP3 OH253304 2.116 7.672 0.724 -0.2102 0.7530 -0.0860 32894TIP3 H153305 2.055 7.731 0.680 1.4132 1.6625 -1.2095 32894TIP3 H253306 2.140 7.718 0.805 -0.4655 0.7140 0.0135 32895TIP3 OH253307 3.856 8.153 1.971 -0.2014 0.6170 0.0806 32895TIP3 H153308 3.836 8.060 1.961 -1.3423 1.0436 -2.2415 32895TIP3 H253309 3.841 8.171 2.064 1.1699 -1.7152 0.8303 32896TIP3 OH253310 3.825 11.445 21.768 0.5042 0.5582 -0.1312 32896TIP3 H153311 3.826 11.421 21.860 0.4362 0.9926 -0.0163 32896TIP3 H253312 3.899 11.505 21.758 2.6008 -2.0132 -1.0465 32897TIP3 OH253313 0.590 11.362 22.006 -0.0984 0.5766 0.2724 32897TIP3 H153314 0.602 11.431 21.940 -1.1806 0.3633 -0.1652 32897TIP3 H253315 0.668 11.369 22.061 0.9220 0.6664 -1.1163 32898TIP3 OH253316 3.491 6.667 1.936 0.3414 -0.2019 -0.0892 32898TIP3 H153317 3.574 6.710 1.915 0.1707 1.5579 2.3547 32898TIP3 H253318 3.508 6.574 1.923 2.5340 0.1548 -0.1792 32899TIP3 OH253319 4.583 4.056 2.534 0.3027 0.2906 0.0247 32899TIP3 H153320 4.644 4.017 2.472 1.5930 0.0933 1.3637 32899TIP3 H253321 4.601 4.013 2.617 -2.2981 -0.4094 0.3253 32900TIP3 OH253322 3.261 5.911 1.791 -0.3557 -0.3810 -0.1598 32900TIP3 H153323 3.347 5.948 1.815 -0.8457 0.5210 0.2744 32900TIP3 H253324 3.199 5.958 1.847 -1.1701 -0.7854 -0.7132 32901TIP3 OH253325 0.471 5.823 1.266 -0.0028 -0.2154 -0.0866 32901TIP3 H153326 0.439 5.869 1.188 -0.4288 0.3090 0.3876 32901TIP3 H253327 0.393 5.812 1.321 0.5267 0.6516 0.8742 32902TIP3 OH253328 5.803 4.219 1.663 -0.1298 -0.5132 0.6319 32902TIP3 H153329 5.778 4.166 1.738 -3.8351 0.7044 0.5069 32902TIP3 H253330 5.836 4.156 1.599 0.9614 -1.8491 2.4019 32903TIP3 OH253331 4.818 6.379 0.200 -0.2581 0.2348 0.3951 32903TIP3 H153332 4.854 6.461 0.236 0.5391 -0.4256 1.1597 32903TIP3 H253333 4.723 6.389 0.208 -0.1510 0.8079 1.1263 32904TIP3 OH253334 10.476 11.427 2.434 0.3902 -0.9040 -0.3252 32904TIP3 H153335 10.425 11.507 2.448 -0.2809 -1.5131 0.8702 32904TIP3 H253336 10.412 11.356 2.440 0.9089 -1.5253 -1.8200 32905TIP3 OH253337 10.035 5.203 0.054 0.4207 -0.0401 0.4650 32905TIP3 H153338 10.052 5.235 -0.035 1.2487 0.4157 0.7779 32905TIP3 H253339 9.964 5.258 0.086 -1.3009 -1.5244 -0.6162 32906TIP3 OH253340 11.041 2.373 1.968 -0.0594 -0.6258 -0.0849 32906TIP3 H153341 11.032 2.354 1.874 -0.6935 0.9324 -0.3766 32906TIP3 H253342 11.023 2.290 2.011 -3.1086 -0.6825 -1.2341 32907TIP3 OH253343 8.834 9.313 1.511 -0.0135 0.1820 0.1862 32907TIP3 H153344 8.907 9.338 1.454 -1.0017 2.2851 -0.2729 32907TIP3 H253345 8.784 9.250 1.460 1.1199 -0.8164 0.2685 32908TIP3 OH253346 1.994 2.581 3.651 0.0036 0.2158 -1.0038 32908TIP3 H153347 2.041 2.562 3.570 1.3093 1.0200 -0.4608 32908TIP3 H253348 2.028 2.516 3.713 1.6699 1.8189 -0.1663 32909TIP3 OH253349 3.540 9.731 1.457 -0.5932 -0.0929 -0.2748 32909TIP3 H153350 3.476 9.784 1.410 -0.6038 0.9646 0.8667 32909TIP3 H253351 3.487 9.669 1.508 -0.7168 0.4920 0.3293 32910TIP3 OH253352 9.376 10.214 21.248 -0.1009 -0.0653 -0.1285 32910TIP3 H153353 9.310 10.180 21.308 1.4923 -1.4865 0.9110 32910TIP3 H253354 9.452 10.156 21.260 1.1313 1.1143 -1.7237 32911TIP3 OH253355 8.160 4.548 21.124 0.2167 0.1533 0.2738 32911TIP3 H153356 8.131 4.467 21.167 0.0536 0.2341 0.3128 32911TIP3 H253357 8.209 4.517 21.047 0.3331 0.0133 0.4008 32912TIP3 OH253358 8.137 0.484 0.840 0.6923 -0.2822 -0.3589 32912TIP3 H153359 8.135 0.420 0.911 1.8433 0.4386 0.3363 32912TIP3 H253360 8.107 0.434 0.763 1.5219 -1.6607 0.1720 32913TIP3 OH253361 5.452 10.125 0.927 0.3325 -0.6868 -0.2467 32913TIP3 H153362 5.456 10.074 0.845 -1.5480 -2.6367 0.7836 32913TIP3 H253363 5.361 10.153 0.934 0.3634 -0.9143 1.3795 32914TIP3 OH253364 7.547 0.249 20.765 -0.1409 0.2178 -0.4631 32914TIP3 H153365 7.634 0.285 20.748 0.7146 -0.9309 1.2479 32914TIP3 H253366 7.540 0.175 20.704 0.8034 -0.7088 0.5003 32915TIP3 OH253367 2.397 5.353 2.862 -0.2980 -0.2848 -0.1212 32915TIP3 H153368 2.474 5.334 2.808 -0.3431 -0.5167 -0.1040 32915TIP3 H253369 2.330 5.294 2.829 -0.6922 0.4296 -0.6257 32916TIP3 OH253370 5.474 11.269 3.853 0.1395 0.4398 0.0615 32916TIP3 H153371 5.495 11.176 3.853 -0.2695 0.3211 -1.3943 32916TIP3 H253372 5.383 11.274 3.883 0.0992 0.3522 -0.0468 32917TIP3 OH253373 4.129 1.071 22.089 0.1513 -0.3213 0.0430 32917TIP3 H153374 4.177 1.124 22.025 0.5458 -0.9049 -0.1501 32917TIP3 H253375 4.197 1.039 22.149 -0.1106 -0.4317 0.2832 32918TIP3 OH253376 7.111 6.057 18.872 -0.6610 0.5733 -0.0968 32918TIP3 H153377 7.096 5.967 18.899 -0.4171 0.8055 0.8353 32918TIP3 H253378 7.187 6.052 18.813 -0.7361 0.1602 -0.1627 32919TIP3 OH253379 3.328 6.631 0.653 0.1500 -0.2618 0.0248 32919TIP3 H153380 3.414 6.597 0.631 -0.3022 -1.3462 -0.1196 32919TIP3 H253381 3.344 6.689 0.728 0.9905 -0.5399 0.0712 32920TIP3 OH253382 5.991 2.118 19.897 0.1034 -0.1005 0.0192 32920TIP3 H153383 6.065 2.076 19.854 0.2846 -1.1201 1.2750 32920TIP3 H253384 5.943 2.046 19.939 0.1506 0.8465 1.8052 32921TIP3 OH253385 8.206 6.301 2.314 0.0855 0.1877 -0.2564 32921TIP3 H153386 8.221 6.390 2.282 -0.7435 0.3578 -0.1827 32921TIP3 H253387 8.135 6.267 2.260 -1.0025 0.3112 1.0299 32922TIP3 OH253388 7.196 1.811 1.904 1.2128 -0.1722 -0.4237 32922TIP3 H153389 7.220 1.728 1.864 1.7171 -0.2148 -0.0452 32922TIP3 H253390 7.279 1.856 1.918 0.8601 0.9524 -1.7831 32923TIP3 OH253391 10.814 4.019 0.513 -0.1211 0.0805 0.0366 32923TIP3 H153392 10.774 4.078 0.577 -0.6483 1.5723 -1.5802 32923TIP3 H253393 10.895 4.062 0.487 0.7566 -1.1590 0.6456 32924TIP3 OH253394 4.159 10.854 2.154 -0.0808 0.0209 -0.0877 32924TIP3 H153395 4.181 10.875 2.063 -0.2620 -0.6487 -0.2941 32924TIP3 H253396 4.093 10.785 2.147 0.9337 -1.0463 0.5607 32925TIP3 OH253397 3.414 2.752 21.111 -0.4843 0.0345 0.5554 32925TIP3 H153398 3.334 2.777 21.158 -0.8136 2.8118 -1.2695 32925TIP3 H253399 3.442 2.832 21.067 2.2572 -1.3537 -0.4380 32926TIP3 OH253400 9.692 10.503 3.252 0.0118 0.3725 -0.0738 32926TIP3 H153401 9.600 10.486 3.272 0.2040 -0.8103 -0.1304 32926TIP3 H253402 9.694 10.513 3.157 -0.0024 -0.0161 -0.1173 32927TIP3 OH253403 2.488 6.259 22.238 -0.0362 -0.4119 -0.3986 32927TIP3 H153404 2.571 6.254 22.286 0.6246 2.6624 -1.0282 32927TIP3 H253405 2.512 6.236 22.148 -0.1413 -0.7798 -0.3318 32928TIP3 OH253406 1.587 1.098 19.011 0.1073 0.3585 -0.0192 32928TIP3 H153407 1.517 1.162 19.021 1.0251 1.3265 0.2920 32928TIP3 H253408 1.662 1.136 19.055 0.5321 -1.1832 0.6585 32929TIP3 OH253409 2.139 3.427 3.754 0.0305 -0.0796 0.0343 32929TIP3 H153410 2.195 3.361 3.795 0.5021 0.0300 -0.4255 32929TIP3 H253411 2.110 3.387 3.673 0.1767 0.2048 -0.1621 32930TIP3 OH253412 7.261 11.217 1.437 -0.2356 -0.1123 0.6181 32930TIP3 H153413 7.182 11.178 1.476 0.1739 0.2555 1.8590 32930TIP3 H253414 7.238 11.309 1.427 -0.7097 -0.3837 -1.0288 32931TIP3 OH253415 10.327 6.522 21.951 0.1517 -0.5029 0.2157 32931TIP3 H153416 10.261 6.488 21.890 0.4955 -1.4035 0.3226 32931TIP3 H253417 10.405 6.534 21.897 0.1673 -0.3211 0.2772 32932TIP3 OH253418 10.876 9.018 3.103 0.6174 0.1750 -0.2252 32932TIP3 H153419 10.850 8.948 3.043 -1.3581 1.1226 -0.5786 32932TIP3 H253420 10.901 8.972 3.183 1.2616 -1.0127 -1.0711 32933TIP3 OH253421 2.194 3.366 1.878 -0.3778 -0.2071 0.4674 32933TIP3 H153422 2.121 3.357 1.939 0.3783 0.0163 1.4400 32933TIP3 H253423 2.227 3.455 1.893 -1.0356 0.3712 -1.2814 32934TIP3 OH253424 7.764 3.323 21.028 0.2715 0.2748 -0.3035 32934TIP3 H153425 7.770 3.264 20.953 0.9480 0.2863 -0.2713 32934TIP3 H253426 7.702 3.281 21.087 0.6857 -0.3659 -0.3208 32935TIP3 OH253427 2.877 3.634 3.421 0.6110 0.7472 -0.4500 32935TIP3 H153428 2.818 3.665 3.352 0.9515 0.5071 -0.8509 32935TIP3 H253429 2.827 3.647 3.502 -0.2005 0.0576 -0.8204 32936TIP3 OH253430 4.109 10.208 18.818 -0.0649 -0.6728 0.2615 32936TIP3 H153431 4.127 10.168 18.904 0.6366 0.0268 0.4551 32936TIP3 H253432 4.104 10.135 18.758 -0.0536 -1.1432 0.8253 32937TIP3 OH253433 5.210 9.171 2.831 -0.3787 0.4975 0.3902 32937TIP3 H153434 5.277 9.154 2.765 -1.0345 -1.6376 0.2183 32937TIP3 H253435 5.203 9.267 2.834 -0.3191 0.6718 -2.6211 32938TIP3 OH253436 9.156 8.295 21.899 -0.0196 0.3875 -0.0058 32938TIP3 H153437 9.127 8.363 21.839 0.3404 0.9082 0.3939 32938TIP3 H253438 9.252 8.300 21.896 0.0243 1.3463 1.6011 32939TIP3 OH253439 9.337 5.247 0.759 -0.7951 0.7512 0.1621 32939TIP3 H153440 9.341 5.286 0.846 -1.0684 0.7194 0.1895 32939TIP3 H253441 9.408 5.183 0.759 -0.2882 1.3038 0.0844 32940TIP3 OH253442 2.064 9.791 3.328 0.3016 0.1358 0.1082 32940TIP3 H153443 2.097 9.779 3.417 0.5739 -0.1895 -0.0327 32940TIP3 H253444 2.055 9.702 3.294 -4.2221 -0.1286 1.3525 32941TIP3 OH253445 5.729 5.919 4.862 -0.2713 0.3346 0.1581 32941TIP3 H153446 5.676 5.905 4.783 -0.7181 -2.0785 0.8088 32941TIP3 H253447 5.807 5.865 4.848 -0.2233 0.1020 1.2270 32942TIP3 OH253448 8.372 10.965 0.461 -0.7979 0.2931 -0.0709 32942TIP3 H153449 8.417 10.908 0.524 -0.1145 1.2775 0.3633 32942TIP3 H253450 8.347 10.906 0.390 2.1070 -0.1802 -0.8238 32943TIP3 OH253451 2.956 1.597 1.266 0.0837 0.0142 0.4373 32943TIP3 H153452 3.036 1.581 1.217 0.0410 -0.8074 0.6181 32943TIP3 H253453 2.911 1.513 1.266 -0.6262 0.3869 0.6140 32944TIP3 OH253454 1.557 2.234 22.184 0.3425 0.2941 -0.4310 32944TIP3 H153455 1.496 2.161 22.189 -0.0918 0.6625 -0.2835 32944TIP3 H253456 1.562 2.255 22.091 0.2214 0.2853 -0.4393 32945TIP3 OH253457 11.529 10.090 1.124 0.2157 -0.0717 -0.2398 32945TIP3 H153458 11.443 10.131 1.120 0.3989 0.2843 -0.5967 32945TIP3 H253459 11.513 10.004 1.164 -0.0593 0.6304 1.2239 32946TIP3 OH253460 2.631 1.689 2.872 0.6042 -0.1950 0.3688 32946TIP3 H153461 2.637 1.784 2.880 0.6784 0.1458 -2.5481 32946TIP3 H253462 2.537 1.671 2.869 0.5906 -0.0830 0.0289 32947TIP3 OH253463 5.000 10.590 2.682 -0.2720 -0.0401 -0.0988 32947TIP3 H153464 5.075 10.540 2.651 -0.9813 -1.4268 0.3660 32947TIP3 H253465 4.932 10.576 2.617 -0.1792 1.1736 -0.4940 32948TIP3 OH253466 4.369 3.728 0.780 0.2122 0.1222 -0.3094 32948TIP3 H153467 4.455 3.771 0.781 0.5944 -0.6190 1.5959 32948TIP3 H253468 4.349 3.711 0.872 -0.2222 -3.1694 -0.9010 32949TIP3 OH253469 11.445 1.415 21.449 -0.2275 -0.1911 -0.8084 32949TIP3 H153470 11.476 1.442 21.362 0.2201 -0.6496 -0.7942 32949TIP3 H253471 11.501 1.341 21.473 2.2092 2.1599 1.4542 32950TIP3 OH253472 4.074 8.949 20.556 -0.0681 -0.0609 -0.4040 32950TIP3 H153473 4.082 8.975 20.648 1.2073 1.4484 -0.8926 32950TIP3 H253474 4.140 9.001 20.511 -0.3950 -1.0729 -2.1343 32951TIP3 OH253475 4.056 7.916 19.832 0.4763 -0.0464 -0.5500 32951TIP3 H153476 3.975 7.905 19.783 -0.3759 0.3744 0.7187 32951TIP3 H253477 4.070 7.832 19.874 0.9450 -0.2517 -1.0983 32952TIP3 OH253478 8.910 0.362 21.201 0.0976 0.0374 -0.2908 32952TIP3 H153479 8.895 0.454 21.222 -1.4175 -0.2406 -0.0150 32952TIP3 H253480 8.843 0.315 21.251 -0.0606 -1.0966 -1.5090 32953TIP3 OH253481 7.673 2.420 3.111 -0.6214 0.1038 0.1704 32953TIP3 H153482 7.656 2.417 3.016 0.0941 -0.6205 0.0596 32953TIP3 H253483 7.732 2.346 3.127 1.8381 2.0581 0.6597 32954TIP3 OH253484 6.643 10.980 19.522 -0.2307 -0.3006 0.3214 32954TIP3 H153485 6.707 11.019 19.581 1.6608 -0.2441 -1.6313 32954TIP3 H253486 6.680 10.895 19.498 -1.9840 -1.2569 0.8159 32955TIP3 OH253487 7.295 4.447 0.458 0.0825 0.4375 -0.0096 32955TIP3 H153488 7.335 4.470 0.374 1.5529 1.7851 0.9939 32955TIP3 H253489 7.230 4.516 0.473 -0.7562 -0.2501 -0.3823 32956TIP3 OH253490 3.823 11.034 22.285 0.3173 0.2165 -0.4929 32956TIP3 H153491 3.742 10.983 22.293 0.4048 0.2258 0.5255 32956TIP3 H253492 3.803 11.118 22.326 0.1825 1.0307 -2.1317 32957TIP3 OH253493 3.940 7.079 3.233 0.4435 0.1977 0.2362 32957TIP3 H153494 3.868 7.087 3.295 0.3923 -0.3071 0.2432 32957TIP3 H253495 4.016 7.058 3.287 0.2546 -0.9884 0.0691 32958TIP3 OH253496 9.584 8.314 2.734 0.4840 -0.3979 0.2652 32958TIP3 H153497 9.615 8.386 2.788 -0.3982 -0.7360 1.2572 32958TIP3 H253498 9.614 8.235 2.778 0.5875 -0.6625 -0.2692 32959TIP3 OH253499 2.101 9.120 20.180 0.5068 0.4301 0.5863 32959TIP3 H153500 2.034 9.110 20.247 2.2048 0.3434 2.3614 32959TIP3 H253501 2.142 9.204 20.198 0.7705 0.5743 -0.5802 32960TIP3 OH253502 3.249 5.577 3.886 -0.1485 0.3171 -0.3093 32960TIP3 H153503 3.236 5.644 3.953 -0.5063 1.6571 -1.6697 32960TIP3 H253504 3.162 5.566 3.846 0.1912 0.0250 -0.9823 32961TIP3 OH253505 1.888 10.412 2.986 0.4528 -0.5875 0.4519 32961TIP3 H153506 1.934 10.340 2.942 1.5353 0.5754 -0.3780 32961TIP3 H253507 1.826 10.444 2.922 0.2804 -0.4952 0.6643 32962TIP3 OH253508 6.921 11.527 21.508 0.3031 0.0212 -0.0362 32962TIP3 H153509 6.893 11.448 21.462 0.4617 0.3222 -0.6693 32962TIP3 H253510 6.854 11.542 21.575 -0.9781 0.6276 -1.3941 32963TIP3 OH253511 10.210 9.246 2.832 0.0581 0.0752 0.5082 32963TIP3 H153512 10.146 9.287 2.890 -0.0864 -1.6514 1.6250 32963TIP3 H253513 10.193 9.285 2.746 -1.9009 0.3072 0.9572 32964TIP3 OH253514 5.760 0.067 2.754 -0.3112 0.6382 0.1102 32964TIP3 H153515 5.723 -0.000 2.697 1.2379 0.6740 -0.9891 32964TIP3 H253516 5.690 0.131 2.764 -1.3174 -0.4069 -0.0077 32965TIP3 OH253517 8.451 2.246 22.509 -0.2490 0.6171 -0.3417 32965TIP3 H153518 8.391 2.289 22.570 0.4923 -0.5530 1.2906 32965TIP3 H253519 8.395 2.203 22.445 -1.1349 0.0861 0.7678 32966TIP3 OH253520 9.325 4.153 20.516 0.2660 0.6042 0.3882 32966TIP3 H153521 9.311 4.066 20.553 -1.5873 0.5665 -0.3284 32966TIP3 H253522 9.273 4.212 20.570 1.6445 1.3229 0.9771 32967TIP3 OH253523 2.930 11.530 21.266 0.5799 -1.0984 0.0463 32967TIP3 H153524 2.888 11.582 21.198 0.9912 -1.7847 -0.7490 32967TIP3 H253525 3.009 11.580 21.289 -0.3883 -0.0336 1.2267 32968TIP3 OH253526 11.130 9.284 21.358 0.6930 0.1462 0.1066 32968TIP3 H153527 11.119 9.189 21.354 -0.1022 0.2769 -1.2821 32968TIP3 H253528 11.220 9.299 21.329 1.5815 -0.2846 2.4048 32969TIP3 OH253529 2.604 0.870 1.089 -0.1924 -0.0204 -0.0373 32969TIP3 H153530 2.699 0.871 1.075 -0.5423 0.3281 -2.8982 32969TIP3 H253531 2.594 0.840 1.179 2.5920 -1.2739 -0.0345 32970TIP3 OH253532 7.982 6.406 3.452 -0.9243 -0.4779 -0.3425 32970TIP3 H153533 7.961 6.500 3.456 -2.0597 -0.7311 -0.0674 32970TIP3 H253534 8.054 6.401 3.389 0.2175 0.7476 0.7945 32971TIP3 OH253535 3.233 5.715 19.862 0.5240 0.1666 0.0816 32971TIP3 H153536 3.276 5.645 19.812 0.9829 0.5373 -0.0460 32971TIP3 H253537 3.227 5.681 19.951 0.2432 -0.2583 -0.0973 32972TIP3 OH253538 9.711 7.366 22.465 0.3024 0.3708 -0.1004 32972TIP3 H153539 9.693 7.460 22.464 0.0414 0.3372 0.8793 32972TIP3 H253540 9.768 7.352 22.389 -1.5072 0.9402 -1.6566 32973TIP3 OH253541 10.482 3.846 1.541 -0.0470 -0.2848 0.0993 32973TIP3 H153542 10.540 3.828 1.616 -0.1309 2.4603 0.9254 32973TIP3 H253543 10.542 3.868 1.470 -0.0316 -0.7210 -0.0292 32974TIP3 OH253544 1.774 1.888 0.044 0.0566 0.0785 0.7200 32974TIP3 H153545 1.741 1.908 0.132 -1.2487 3.5399 -0.3732 32974TIP3 H253546 1.777 1.973 0.000 2.9145 -1.2063 -1.9025 32975TIP3 OH253547 5.193 11.175 0.475 -0.5559 0.2115 -0.1392 32975TIP3 H153548 5.250 11.098 0.487 -1.0708 -0.4085 -1.5058 32975TIP3 H253549 5.161 11.194 0.563 -0.1917 -0.9605 0.2726 32976TIP3 OH253550 5.883 3.051 0.268 0.0022 0.1633 0.8497 32976TIP3 H153551 5.885 3.138 0.306 -0.3518 -0.3164 2.0104 32976TIP3 H253552 5.803 3.011 0.302 -0.4949 -0.1971 -0.6551 32977TIP3 OH253553 8.573 3.971 20.213 0.2815 0.4820 0.5570 32977TIP3 H153554 8.617 3.886 20.216 1.1024 0.9203 1.2135 32977TIP3 H253555 8.565 3.990 20.119 -0.8290 -0.7722 0.3653 32978TIP3 OH253556 6.533 4.369 3.420 0.3150 -0.1230 -0.3196 32978TIP3 H153557 6.593 4.380 3.346 0.0661 -1.5526 -0.7676 32978TIP3 H253558 6.501 4.279 3.411 -1.1969 0.3190 0.4347 32979TIP3 OH253559 0.452 7.178 18.693 0.2835 -0.0764 0.2569 32979TIP3 H153560 0.426 7.149 18.606 1.7554 -2.8851 0.6571 32979TIP3 H253561 0.525 7.238 18.677 -0.7716 1.0603 -0.4703 32980TIP3 OH253562 9.500 6.200 18.785 0.6796 0.6234 -0.2870 32980TIP3 H153563 9.481 6.106 18.785 0.7780 0.6017 -0.7290 32980TIP3 H253564 9.503 6.224 18.693 2.1949 0.7467 -0.2422 32981TIP3 OH253565 10.378 8.184 1.954 -0.2238 0.4097 -0.0684 32981TIP3 H153566 10.465 8.167 1.919 -0.6726 -0.3115 -0.8900 32981TIP3 H253567 10.323 8.115 1.916 -0.5998 -1.0063 2.7770 32982TIP3 OH253568 3.898 6.192 1.217 -0.1408 -0.2169 -0.4269 32982TIP3 H153569 3.827 6.224 1.162 -0.6956 1.2423 1.0448 32982TIP3 H253570 3.901 6.254 1.290 1.3083 -1.4205 0.5930 32983TIP3 OH253571 6.173 0.013 3.983 -0.2511 -0.4938 -0.3232 32983TIP3 H153572 6.197 -0.057 4.044 0.2199 0.3711 0.5126 32983TIP3 H253573 6.230 0.086 4.008 -1.3417 0.4718 -0.5970 32984TIP3 OH253574 5.183 3.067 3.757 0.1324 0.3867 0.1261 32984TIP3 H153575 5.237 3.033 3.828 -0.7725 0.0200 0.6559 32984TIP3 H253576 5.201 3.009 3.683 1.1163 0.8001 0.0181 32985TIP3 OH253577 2.730 0.207 1.045 -0.2561 0.0872 -0.2718 32985TIP3 H153578 2.815 0.171 1.070 -0.5065 -0.1513 0.2479 32985TIP3 H253579 2.733 0.298 1.072 -0.2105 0.0478 -0.1450 32986TIP3 OH253580 3.294 6.516 3.936 0.0293 0.1014 -0.5209 32986TIP3 H153581 3.268 6.479 3.852 -0.6372 0.2185 -0.3693 32986TIP3 H253582 3.259 6.454 4.001 1.4088 -0.5416 -0.3462 32987TIP3 OH253583 3.236 5.565 3.178 -0.1686 -0.1655 0.0524 32987TIP3 H153584 3.251 5.588 3.270 -2.5642 -0.9762 0.7161 32987TIP3 H253585 3.233 5.470 3.178 1.2955 -0.2435 -1.1795 32988TIP3 OH253586 4.365 3.353 0.831 -0.1443 0.2255 -0.5331 32988TIP3 H153587 4.400 3.381 0.746 -0.3588 1.0320 -0.3564 32988TIP3 H253588 4.409 3.410 0.895 -0.6061 0.1814 -0.1744 32989TIP3 OH253589 0.454 1.832 1.712 -0.6786 0.1505 -0.1937 32989TIP3 H153590 0.428 1.909 1.762 -0.0821 0.3522 -0.1871 32989TIP3 H253591 0.416 1.846 1.625 -1.7123 -0.1981 0.1883 32990TIP3 OH253592 0.159 10.932 19.301 0.5606 0.2275 0.5853 32990TIP3 H153593 0.162 10.838 19.318 -2.3956 -0.1540 -0.5650 32990TIP3 H253594 0.160 10.972 19.388 2.1435 -0.7772 1.0801 32991TIP3 OH253595 8.792 9.160 0.816 0.0031 0.3457 -0.0070 32991TIP3 H153596 8.843 9.229 0.860 -0.1237 -0.3211 1.2458 32991TIP3 H253597 8.753 9.110 0.888 -2.1860 0.6449 -0.9329 32992TIP3 OH253598 9.663 5.569 21.306 -0.3621 -0.6509 0.2593 32992TIP3 H153599 9.649 5.615 21.389 1.5741 -0.7311 0.6796 32992TIP3 H253600 9.575 5.547 21.275 -1.1339 -0.7859 2.3885 32993TIP3 OH253601 5.172 10.044 20.332 -0.3233 0.2888 -0.2700 32993TIP3 H153602 5.156 10.138 20.322 0.2065 0.4138 -0.0129 32993TIP3 H253603 5.183 10.011 20.243 -3.4091 -0.0951 -0.6175 32994TIP3 OH253604 3.936 10.968 19.558 0.5095 -0.3947 -0.3531 32994TIP3 H153605 3.854 11.011 19.533 0.8438 1.1566 1.0441 32994TIP3 H253606 3.998 10.993 19.489 -0.0753 -1.3011 -1.2348 32995TIP3 OH253607 2.041 10.365 2.436 -0.0462 0.2193 0.0215 32995TIP3 H153608 2.053 10.321 2.520 1.9338 0.6272 0.0024 32995TIP3 H253609 2.078 10.453 2.449 1.1788 -0.0142 -1.4924 32996TIP3 OH253610 8.909 8.616 0.780 -0.2297 0.0783 -0.4575 32996TIP3 H153611 8.919 8.608 0.875 1.0331 -0.8086 -0.6432 32996TIP3 H253612 8.989 8.660 0.751 -0.2968 -0.2662 -1.1860 32997TIP3 OH253613 4.556 8.288 20.119 0.0792 -0.3587 -0.4526 32997TIP3 H153614 4.554 8.265 20.026 1.1804 -0.0412 -0.5695 32997TIP3 H253615 4.469 8.326 20.136 0.3783 1.0267 -1.7528 32998TIP3 OH253616 7.403 1.276 21.764 0.0488 -0.1284 0.2910 32998TIP3 H153617 7.403 1.342 21.833 -1.0766 1.2070 -0.9090 32998TIP3 H253618 7.451 1.202 21.801 1.1434 1.2596 1.7766 32999TIP3 OH253619 2.631 7.563 0.307 0.3507 -0.4506 -0.5924 32999TIP3 H153620 2.597 7.527 0.389 -1.7585 -1.8797 -1.9823 32999TIP3 H253621 2.553 7.593 0.261 1.4201 -0.2002 -2.3155 33000TIP3 OH253622 2.711 5.512 19.479 0.1320 0.0492 0.1118 33000TIP3 H153623 2.752 5.466 19.406 -0.1535 -0.7268 0.4217 33000TIP3 H253624 2.783 5.557 19.523 0.6166 -1.0118 0.4485 33001TIP3 OH253625 7.726 0.581 1.999 -0.3962 0.0324 0.3623 33001TIP3 H153626 7.779 0.585 1.919 -0.4149 -0.7090 0.3039 33001TIP3 H253627 7.639 0.554 1.967 -0.5930 0.4403 0.5516 33002TIP3 OH253628 3.530 4.026 3.165 -0.2399 0.0182 0.2864 33002TIP3 H153629 3.551 4.024 3.072 1.6342 -1.3153 0.6837 33002TIP3 H253630 3.583 4.098 3.200 -0.3098 -0.0081 0.4483 33003TIP3 OH253631 0.095 3.670 21.096 -0.1762 -0.6291 0.5538 33003TIP3 H153632 0.119 3.758 21.067 -0.5115 -0.7888 -0.2388 33003TIP3 H253633 0.024 3.685 21.158 1.0677 -0.2359 1.9269 33004TIP3 OH253634 0.466 2.252 2.834 0.6107 -0.0273 -0.4803 33004TIP3 H153635 0.540 2.226 2.779 0.0965 -0.2927 -1.0596 33004TIP3 H253636 0.397 2.190 2.812 0.4895 -0.3296 0.6979 33005TIP3 OH253637 10.535 6.651 21.331 -0.0426 -0.3360 -0.3298 33005TIP3 H153638 10.527 6.743 21.303 1.0604 -0.2871 -0.5509 33005TIP3 H253639 10.459 6.608 21.292 -1.0104 0.6213 0.4257 33006TIP3 OH253640 11.389 2.494 3.271 -0.0766 0.1677 -0.3444 33006TIP3 H153641 11.325 2.469 3.204 -0.0022 1.3607 -0.8951 33006TIP3 H253642 11.347 2.567 3.317 0.2285 -0.0956 0.3637 33007TIP3 OH253643 5.056 10.674 19.082 -0.5949 -0.2175 0.1392 33007TIP3 H153644 5.051 10.597 19.139 -1.0945 -0.4064 -0.1534 33007TIP3 H253645 5.011 10.647 19.002 -1.9490 0.8088 0.5180 33008TIP3 OH253646 7.035 11.042 19.546 0.0599 0.8631 -0.7272 33008TIP3 H153647 7.106 10.991 19.507 0.8009 1.5920 -0.3477 33008TIP3 H253648 7.008 10.992 19.622 0.5537 0.8637 -0.5505 33009TIP3 OH253649 5.304 4.242 0.217 -0.1991 -0.4190 0.0003 33009TIP3 H153650 5.376 4.200 0.265 1.2236 -0.0906 -1.7496 33009TIP3 H253651 5.329 4.236 0.125 -1.9536 0.6047 -0.5972 33010TIP3 OH253652 10.554 11.299 1.230 0.0453 -0.9775 -0.1769 33010TIP3 H153653 10.505 11.364 1.281 0.0293 0.8165 -2.3245 33010TIP3 H253654 10.646 11.321 1.247 0.0517 0.4991 -1.8418 33011TIP3 OH253655 4.293 5.824 18.565 0.2272 0.3923 -0.0453 33011TIP3 H153656 4.258 5.826 18.476 0.4213 0.2914 -0.1252 33011TIP3 H253657 4.259 5.904 18.606 -0.3308 0.1439 -0.0270 33012TIP3 OH253658 0.157 2.339 20.772 -0.0363 -0.2215 -0.8179 33012TIP3 H153659 0.090 2.360 20.707 -0.8100 0.7482 0.2553 33012TIP3 H253660 0.165 2.243 20.768 -2.5569 -0.5149 0.0442 33013TIP3 OH253661 1.026 0.113 3.215 0.1874 -0.5063 0.4858 33013TIP3 H153662 0.990 0.168 3.284 0.5879 -1.3327 1.3870 33013TIP3 H253663 1.107 0.156 3.188 0.6753 -0.8098 1.4246 33014TIP3 OH253664 9.612 11.238 3.113 0.2475 -0.6682 -0.8483 33014TIP3 H153665 9.706 11.254 3.115 0.2454 -0.5851 -1.2849 33014TIP3 H253666 9.595 11.183 3.190 0.3039 1.0767 0.4749 33015TIP3 OH253667 11.306 11.119 0.352 0.1156 0.1971 -0.4256 33015TIP3 H153668 11.364 11.060 0.303 -1.8702 -0.2357 -2.3852 33015TIP3 H253669 11.220 11.077 0.348 -0.5930 1.3462 1.4867 33016TIP3 OH253670 8.210 7.277 1.065 0.3149 0.1322 0.5603 33016TIP3 H153671 8.300 7.307 1.073 0.0492 0.7611 1.3753 33016TIP3 H253672 8.206 7.232 0.981 0.7570 2.3109 -0.6921 33017TIP3 OH253673 8.642 9.790 0.619 0.3944 0.1656 -0.1034 33017TIP3 H153674 8.657 9.885 0.619 -0.1443 0.2535 -0.4652 33017TIP3 H253675 8.573 9.776 0.683 -1.5417 0.3691 -2.0486 33018TIP3 OH253676 7.089 10.471 18.639 -0.0002 0.5059 -0.0202 33018TIP3 H153677 7.076 10.460 18.545 -0.3616 1.1977 -0.0542 33018TIP3 H253678 7.135 10.392 18.666 1.5994 1.0157 -1.0815 33019TIP3 OH253679 6.808 2.285 2.892 -0.1326 0.5686 -0.0781 33019TIP3 H153680 6.751 2.327 2.828 0.3234 -1.0583 -1.6488 33019TIP3 H253681 6.881 2.251 2.840 0.0061 -1.2684 1.2264 33020TIP3 OH253682 0.107 5.920 22.006 -0.2400 0.7487 0.1920 33020TIP3 H153683 0.122 6.013 21.991 -1.6720 1.0096 0.2336 33020TIP3 H253684 0.191 5.886 22.036 0.2889 2.0301 0.2073 33021TIP3 OH253685 11.169 11.196 3.994 1.0523 0.1377 -0.0013 33021TIP3 H153686 11.235 11.157 3.937 0.2510 -1.5057 0.1098 33021TIP3 H253687 11.086 11.175 3.951 0.5752 2.3356 -0.2486 33022TIP3 OH253688 6.517 1.464 2.442 0.1924 -0.1142 -0.6023 33022TIP3 H153689 6.477 1.377 2.439 -1.9733 0.6329 2.2233 33022TIP3 H253690 6.444 1.524 2.453 1.8311 1.6157 2.0872 33023TIP3 OH253691 7.769 1.156 21.061 -0.3791 -0.6887 -0.1551 33023TIP3 H153692 7.758 1.173 21.155 -0.1636 -0.6128 -0.1427 33023TIP3 H253693 7.736 1.234 21.018 0.7577 -0.1550 -0.0945 33024TIP3 OH253694 4.419 6.693 19.577 0.2281 -0.1326 -0.0786 33024TIP3 H153695 4.345 6.632 19.570 0.5748 -0.6055 0.3101 33024TIP3 H253696 4.399 6.745 19.655 0.1221 -0.0047 -0.1917 33025TIP3 OH253697 4.066 2.302 4.036 -0.1551 0.5875 0.0792 33025TIP3 H153698 4.079 2.365 4.107 -1.6661 0.0043 0.9031 33025TIP3 H253699 3.977 2.318 4.005 -0.7260 -1.4083 0.5908 33026TIP3 OH253700 0.318 4.613 0.855 -0.2962 -0.4716 0.2989 33026TIP3 H153701 0.254 4.543 0.870 -0.0599 -0.5027 1.2551 33026TIP3 H253702 0.295 4.680 0.919 -0.6850 0.4590 -0.7930 33027TIP3 OH253703 2.596 7.919 3.394 -0.6460 0.1305 0.1384 33027TIP3 H153704 2.599 7.973 3.315 1.2173 0.5066 0.4162 33027TIP3 H253705 2.564 7.834 3.364 -2.3037 0.9383 -0.5477 33028TIP3 OH253706 2.277 7.286 2.525 -0.4470 -0.2061 -0.0463 33028TIP3 H153707 2.246 7.257 2.611 0.3531 2.3389 1.1884 33028TIP3 H253708 2.210 7.346 2.495 0.5704 1.0305 0.0927 33029TIP3 OH253709 7.185 11.370 3.379 0.3296 -0.0763 0.9551 33029TIP3 H153710 7.145 11.444 3.425 1.0102 1.4235 -0.7515 33029TIP3 H253711 7.111 11.313 3.357 -0.0347 -0.8161 3.6754 33030TIP3 OH253712 4.870 7.882 1.510 -0.0314 -0.1027 0.2642 33030TIP3 H153713 4.921 7.804 1.488 -0.1567 -0.2610 0.5279 33030TIP3 H253714 4.848 7.921 1.426 -2.2788 -1.8223 -0.0231 33031TIP3 OH253715 11.439 2.066 19.121 0.5199 0.1584 0.0612 33031TIP3 H153716 11.527 2.043 19.093 -0.2161 -0.5937 -1.8546 33031TIP3 H253717 11.409 2.131 19.057 -0.8732 -0.8205 -0.3363 33032TIP3 OH253718 7.933 4.512 3.081 0.0102 -0.3526 -0.8495 33032TIP3 H153719 7.931 4.449 3.009 1.2329 1.5713 -2.6713 33032TIP3 H253720 8.025 4.533 3.092 -0.3233 0.7135 0.0843 33033TIP3 OH253721 4.653 11.291 2.821 -0.5035 0.6498 -0.2502 33033TIP3 H153722 4.559 11.273 2.828 -0.8463 1.9592 -1.1397 33033TIP3 H253723 4.678 11.254 2.736 -0.5754 1.6900 -0.7381 33034TIP3 OH253724 1.970 8.089 21.065 0.2620 -0.3662 -0.0701 33034TIP3 H153725 1.966 8.052 20.976 -1.5001 0.2438 -0.2778 33034TIP3 H253726 1.890 8.142 21.073 1.3456 1.1678 1.2011 33035TIP3 OH253727 0.603 9.882 22.534 0.1090 -0.1421 -0.5127 33035TIP3 H153728 0.644 9.969 22.540 0.4836 -0.1325 -2.5918 33035TIP3 H253729 0.547 9.887 22.456 -0.5628 -1.5021 -0.1435 33036TIP3 OH253730 7.678 7.453 20.302 0.3357 0.0312 -0.3375 33036TIP3 H153731 7.734 7.493 20.236 -0.5482 -0.6704 -1.5549 33036TIP3 H253732 7.673 7.361 20.277 -1.7372 0.1547 -0.5791 33037TIP3 OH253733 2.078 4.926 2.670 0.6334 0.7652 0.0294 33037TIP3 H153734 2.034 4.854 2.626 1.6091 -0.6214 1.2573 33037TIP3 H253735 2.049 5.004 2.622 -0.7867 -0.3686 -1.0505 33038TIP3 OH253736 9.425 11.534 3.677 0.4809 0.1547 -0.2476 33038TIP3 H153737 9.499 11.479 3.651 0.6995 1.3170 -2.3036 33038TIP3 H253738 9.443 11.557 3.769 0.3444 -3.1510 0.7401 33039TIP3 OH253739 1.246 4.657 0.531 0.7567 0.5252 0.3901 33039TIP3 H153740 1.291 4.603 0.467 2.0880 2.1633 -0.1096 33039TIP3 H253741 1.316 4.705 0.576 -0.3298 1.3423 1.2722 33040TIP3 OH253742 0.845 11.008 20.711 0.2140 0.1143 -0.1718 33040TIP3 H153743 0.866 10.963 20.630 2.1114 -1.1194 0.9120 33040TIP3 H253744 0.759 10.975 20.736 -0.0260 -0.1079 -1.2612 33041TIP3 OH253745 0.141 0.905 18.674 -0.6892 -0.1591 -0.0759 33041TIP3 H153746 0.102 0.993 18.674 0.5522 0.4358 1.7035 33041TIP3 H253747 0.212 0.911 18.610 0.4668 0.6736 1.2481 33042TIP3 OH253748 9.242 2.091 19.177 0.0558 0.0005 0.2738 33042TIP3 H153749 9.214 2.179 19.153 0.4562 -0.0949 -0.5864 33042TIP3 H253750 9.231 2.040 19.097 -2.5143 -1.3533 1.3522 33043TIP3 OH253751 3.293 2.848 19.169 0.8672 1.1383 0.0828 33043TIP3 H153752 3.221 2.891 19.124 0.4919 0.3077 -0.1203 33043TIP3 H253753 3.368 2.857 19.110 0.9465 2.0193 0.3063 33044TIP3 OH253754 9.054 6.056 21.569 0.6320 -0.3011 -0.2074 33044TIP3 H153755 9.047 5.961 21.576 0.8122 -0.2771 0.3631 33044TIP3 H253756 9.101 6.083 21.649 -0.8882 0.4238 0.4840 33045TIP3 OH253757 3.161 1.382 22.138 0.3268 -0.1208 0.1077 33045TIP3 H153758 3.112 1.323 22.081 0.5625 0.4836 -0.7301 33045TIP3 H253759 3.237 1.332 22.166 0.0476 -0.5254 0.1528 33046TIP3 OH253760 7.230 10.398 2.239 0.4028 -0.0847 -0.1934 33046TIP3 H153761 7.236 10.466 2.306 0.3624 0.7876 -1.0472 33046TIP3 H253762 7.320 10.383 2.211 0.7330 -2.1551 1.6473 33047TIP3 OH253763 7.513 1.129 3.474 0.1329 -0.2613 0.0248 33047TIP3 H153764 7.562 1.052 3.504 -0.6890 -0.2157 1.5719 33047TIP3 H253765 7.446 1.094 3.415 -0.5039 -0.8139 1.0433 33048TIP3 OH253766 10.384 0.953 22.326 -0.6475 0.3410 0.3645 33048TIP3 H153767 10.433 0.979 22.248 0.1292 1.6730 1.2460 33048TIP3 H253768 10.433 0.878 22.360 -0.9614 -0.2152 -0.3869 33049TIP3 OH253769 11.006 2.203 3.959 0.4424 0.1280 0.5515 33049TIP3 H153770 11.098 2.221 3.978 1.4999 -2.3245 -1.6296 33049TIP3 H253771 11.007 2.119 3.913 -2.5155 1.5360 -2.5529 33050TIP3 OH253772 11.284 6.702 21.874 -0.4491 0.0096 -0.4991 33050TIP3 H153773 11.232 6.646 21.931 0.5907 -0.8542 -0.3714 33050TIP3 H253774 11.240 6.787 21.876 -1.8332 -0.6944 -0.3926 33051TIP3 OH253775 7.622 10.510 19.303 -0.3406 -0.3234 0.1320 33051TIP3 H153776 7.576 10.544 19.380 0.6888 2.2984 -0.3054 33051TIP3 H253777 7.692 10.456 19.339 -1.0225 -0.6686 0.9597 33052TIP3 OH253778 9.663 6.838 1.618 0.4008 -0.4495 -0.0785 33052TIP3 H153779 9.666 6.896 1.542 2.2987 -0.6009 -0.1467 33052TIP3 H253780 9.672 6.750 1.583 0.7359 -0.5593 0.2691 33053TIP3 OH253781 3.219 10.856 2.702 -0.4493 -0.6651 0.1354 33053TIP3 H153782 3.243 10.844 2.794 -0.7971 0.1727 0.3448 33053TIP3 H253783 3.151 10.923 2.704 -0.3744 -0.5571 -0.7484 33054TIP3 OH253784 5.429 9.069 2.627 0.2698 0.1917 0.3412 33054TIP3 H153785 5.375 9.054 2.549 0.5403 1.1938 -0.0532 33054TIP3 H253786 5.467 9.156 2.614 -0.1077 0.6114 1.8560 33055TIP3 OH253787 4.894 2.293 21.451 -0.4617 0.2240 -0.0886 33055TIP3 H153788 4.942 2.290 21.533 0.9578 1.0041 -0.8487 33055TIP3 H253789 4.920 2.376 21.411 0.5910 -1.0722 -2.2908 33056TIP3 OH253790 10.304 7.450 2.170 -0.0534 -0.0689 0.1820 33056TIP3 H153791 10.245 7.397 2.223 -0.5399 -0.5381 -0.8082 33056TIP3 H253792 10.302 7.537 2.211 1.4013 -0.9532 2.3274 33057TIP3 OH253793 0.170 6.165 1.583 0.9691 0.2996 -0.3036 33057TIP3 H153794 0.171 6.088 1.525 -0.2959 0.8224 -1.0639 33057TIP3 H253795 0.234 6.145 1.651 0.4675 -1.5490 -0.3286 33058TIP3 OH253796 7.379 7.877 20.446 -0.0475 0.3558 -0.6842 33058TIP3 H153797 7.387 7.969 20.470 -2.7010 1.0935 -2.3154 33058TIP3 H253798 7.337 7.836 20.522 -1.9857 1.2461 -1.2156 33059TIP3 OH253799 10.226 3.056 19.524 -0.1902 -0.2418 0.2013 33059TIP3 H153800 10.134 3.041 19.502 -0.0339 0.1416 -0.7253 33059TIP3 H253801 10.251 3.134 19.476 0.4410 0.0626 0.9890 33060TIP3 OH253802 8.881 9.152 3.385 -0.2553 0.4023 0.2025 33060TIP3 H153803 8.796 9.120 3.415 -0.6626 1.0994 -0.1920 33060TIP3 H253804 8.938 9.145 3.462 -0.1703 -1.7221 0.0106 33061TIP3 OH253805 11.335 8.442 21.944 -0.2169 -0.3762 0.1876 33061TIP3 H153806 11.273 8.392 21.891 0.0309 0.5971 -1.0854 33061TIP3 H253807 11.317 8.416 22.034 -0.6573 -2.0944 -0.3530 33062TIP3 OH253808 1.094 7.674 21.805 0.2417 -0.0644 0.3158 33062TIP3 H153809 1.140 7.727 21.870 0.1917 -0.1913 0.4570 33062TIP3 H253810 1.112 7.716 21.721 -0.4216 0.6061 0.5070 33063TIP3 OH253811 9.247 0.509 21.084 -0.4347 0.3023 -0.0760 33063TIP3 H153812 9.326 0.562 21.095 0.1766 -0.5811 -0.1229 33063TIP3 H253813 9.175 0.568 21.106 0.1763 1.3706 -0.8450 33064TIP3 OH253814 11.398 0.257 0.789 0.6683 0.3827 0.2290 33064TIP3 H153815 11.452 0.201 0.845 -0.9409 0.0630 1.5725 33064TIP3 H253816 11.422 0.346 0.815 0.8984 0.2583 0.4547 33065TIP3 OH253817 0.308 0.509 20.149 -0.0719 0.6138 -0.6204 33065TIP3 H153818 0.250 0.435 20.166 -0.2529 0.8958 0.0113 33065TIP3 H253819 0.331 0.500 20.057 -0.5300 0.0828 -0.6903 33066TIP3 OH253820 10.584 3.509 3.201 0.0788 -0.0191 -0.0625 33066TIP3 H153821 10.596 3.422 3.239 -0.8860 0.3170 1.0977 33066TIP3 H253822 10.537 3.494 3.119 -0.4573 -0.5772 0.3397 33067TIP3 OH253823 2.710 3.349 20.762 0.1888 0.6100 0.2971 33067TIP3 H153824 2.632 3.367 20.814 -0.3578 2.2422 -0.9895 33067TIP3 H253825 2.686 3.375 20.673 2.1800 1.1175 -0.1458 33068TIP3 OH253826 10.033 9.957 3.355 -0.1180 -0.3415 -0.0650 33068TIP3 H153827 9.954 9.947 3.302 -1.0463 2.1140 0.7583 33068TIP3 H253828 10.001 9.971 3.444 1.3968 -4.5051 1.3990 33069TIP3 OH253829 9.143 9.526 22.076 -0.2203 -0.1912 1.1486 33069TIP3 H153830 9.137 9.598 22.139 0.8624 0.4034 0.6246 33069TIP3 H253831 9.200 9.561 22.007 0.1474 -1.4870 0.7764 33070TIP3 OH253832 1.216 10.273 2.811 0.2482 -0.1397 0.3455 33070TIP3 H153833 1.137 10.322 2.789 -1.1581 -2.3361 0.1813 33070TIP3 H253834 1.235 10.299 2.901 -1.7121 -0.8045 1.0165 33071TIP3 OH253835 8.989 0.107 19.047 0.0387 -0.1243 0.1548 33071TIP3 H153836 9.051 0.112 18.975 -1.0526 -1.4932 -0.9394 33071TIP3 H253837 8.943 0.023 19.034 -2.1645 0.9072 0.7759 33072TIP3 OH253838 0.787 11.423 19.887 0.1375 0.1463 0.2998 33072TIP3 H153839 0.794 11.460 19.976 0.5364 0.1391 0.2728 33072TIP3 H253840 0.747 11.493 19.836 -1.1860 -0.2592 0.7289 33073TIP3 OH253841 1.217 6.567 22.096 -0.3473 -0.1126 -0.0344 33073TIP3 H153842 1.143 6.516 22.128 -0.1153 0.9701 2.4662 33073TIP3 H253843 1.177 6.631 22.036 -1.8187 1.5878 2.5666 33074TIP3 OH253844 10.690 7.446 0.982 0.0084 0.6521 -0.0751 33074TIP3 H153845 10.772 7.467 1.026 0.5851 0.1960 -0.9143 33074TIP3 H253846 10.653 7.373 1.033 0.4678 0.4026 -0.0935 33075TIP3 OH253847 0.909 6.647 0.463 -0.6576 0.4623 -0.7101 33075TIP3 H153848 0.942 6.698 0.537 1.3029 0.1943 -1.3471 33075TIP3 H253849 0.859 6.576 0.504 2.0289 -0.8563 0.5427 33076TIP3 OH253850 9.065 6.348 2.347 -0.0550 0.2634 0.1327 33076TIP3 H153851 8.981 6.393 2.350 0.5542 1.4296 0.9699 33076TIP3 H253852 9.126 6.413 2.313 0.4997 -0.5905 -0.5507 33077TIP3 OH253853 8.172 10.433 2.904 -0.0498 -0.1523 -0.0503 33077TIP3 H153854 8.162 10.513 2.955 -0.8271 1.1696 -2.1568 33077TIP3 H253855 8.175 10.463 2.813 0.8149 -2.4358 -0.8307 33078TIP3 OH253856 5.971 10.150 21.360 0.1892 0.5745 -0.1808 33078TIP3 H153857 5.899 10.196 21.402 0.2825 -0.4790 1.1952 33078TIP3 H253858 5.951 10.156 21.266 -1.1482 1.1606 0.1126 33079TIP3 OH253859 4.313 10.392 0.286 -0.0270 -0.5806 0.5888 33079TIP3 H153860 4.255 10.453 0.332 0.4958 0.1291 0.3240 33079TIP3 H253861 4.345 10.442 0.211 -1.2289 -1.8621 -0.8358 33080TIP3 OH253862 9.394 3.997 22.444 0.3357 -0.2810 0.1802 33080TIP3 H153863 9.341 4.069 22.478 1.4708 0.1557 1.1228 33080TIP3 H253864 9.484 4.020 22.471 0.7191 -2.0523 0.5048 33081TIP3 OH253865 8.433 7.398 3.163 -0.5135 -0.6800 0.2637 33081TIP3 H153866 8.458 7.359 3.079 0.1668 -0.1491 0.2076 33081TIP3 H253867 8.473 7.342 3.229 -0.4609 -0.7023 0.2127 33082TIP3 OH253868 6.561 6.885 0.460 -0.5638 -0.3569 0.0649 33082TIP3 H153869 6.501 6.959 0.459 1.0349 1.0002 0.5822 33082TIP3 H253870 6.621 6.903 0.532 4.2971 1.6063 -3.8811 33083TIP3 OH253871 4.615 11.464 3.465 0.3144 0.1046 0.6898 33083TIP3 H153872 4.684 11.528 3.447 -0.6185 1.7269 2.5084 33083TIP3 H253873 4.534 11.508 3.438 -0.1838 -1.1404 0.0771 33084TIP3 OH253874 7.672 11.066 20.629 -0.5812 -0.4268 0.2774 33084TIP3 H153875 7.702 11.022 20.549 -2.2871 -0.6224 -0.2850 33084TIP3 H253876 7.691 11.004 20.699 -0.6752 -0.9955 -0.1972 33085TIP3 OH253877 9.922 11.193 20.218 0.1995 -0.0123 0.1520 33085TIP3 H153878 9.947 11.269 20.270 -1.2770 1.2421 -0.8821 33085TIP3 H253879 9.975 11.199 20.138 -0.1141 0.0911 -0.0514 33086TIP3 OH253880 3.847 11.138 2.932 0.0449 0.2919 -0.1751 33086TIP3 H153881 3.825 11.208 2.871 0.0826 0.5674 0.1268 33086TIP3 H253882 3.880 11.067 2.876 -0.5333 0.2986 -0.5296 33087TIP3 OH253883 10.003 9.458 1.763 -0.3120 -0.1046 0.1151 33087TIP3 H153884 10.092 9.462 1.797 0.5382 -1.8585 -1.7686 33087TIP3 H253885 9.967 9.545 1.783 1.3864 0.2703 1.9171 33088TIP3 OH253886 6.922 4.830 0.700 -0.0594 0.0766 -0.0002 33088TIP3 H153887 6.864 4.854 0.627 0.1031 2.0638 0.4581 33088TIP3 H253888 6.865 4.783 0.760 -0.5176 -0.4386 -0.8143 33089TIP3 OH253889 7.350 8.107 2.585 0.2978 0.1467 0.4654 33089TIP3 H153890 7.320 8.181 2.639 2.1838 2.5077 -1.5000 33089TIP3 H253891 7.433 8.081 2.624 0.0087 -0.4740 0.6879 33090TIP3 OH253892 8.885 4.376 2.420 0.2629 0.0228 0.1303 33090TIP3 H153893 8.855 4.295 2.381 1.1336 -1.0155 1.5316 33090TIP3 H253894 8.866 4.366 2.513 -0.7703 1.9626 0.1868 33091TIP3 OH253895 7.852 4.916 20.802 -0.0834 -0.3070 0.0399 33091TIP3 H153896 7.909 4.880 20.870 0.0668 0.2991 0.2408 33091TIP3 H253897 7.822 4.840 20.753 -1.7152 -0.9348 1.9354 33092TIP3 OH253898 2.057 5.270 1.470 0.3623 -0.2777 0.5129 33092TIP3 H153899 2.002 5.333 1.517 -1.6520 -1.0966 -0.5894 33092TIP3 H253900 2.147 5.295 1.491 -0.4058 1.7882 1.5935 33093TIP3 OH253901 4.244 8.154 21.196 -0.0057 -0.1310 0.3614 33093TIP3 H153902 4.221 8.234 21.148 1.1362 3.0538 4.5012 33093TIP3 H253903 4.166 8.135 21.248 -0.0916 -1.5138 -0.2365 33094TIP3 OH253904 1.346 4.715 2.527 -0.1583 0.0692 0.5608 33094TIP3 H153905 1.319 4.726 2.435 1.0320 0.3965 0.2265 33094TIP3 H253906 1.431 4.671 2.521 0.9109 1.8910 1.3994 33095TIP3 OH253907 5.316 1.604 2.212 -0.8676 0.7439 0.0163 33095TIP3 H153908 5.335 1.694 2.239 -3.3835 1.6350 -0.8802 33095TIP3 H253909 5.385 1.583 2.149 -0.0630 1.9112 0.4669 33096TIP3 OH253910 0.349 9.305 19.490 -0.1330 0.5631 -0.1781 33096TIP3 H153911 0.276 9.343 19.442 0.3028 2.3983 0.5042 33096TIP3 H253912 0.413 9.282 19.423 -1.2115 -0.8428 -0.7616 33097TIP3 OH253913 0.497 10.916 20.954 -0.1967 -0.2036 0.0062 33097TIP3 H153914 0.411 10.877 20.966 -0.1590 -0.1566 0.4522 33097TIP3 H253915 0.496 10.951 20.865 -1.5221 1.9688 0.8063 33098TIP3 OH253916 2.292 11.480 2.255 -0.4750 0.1217 -0.3496 33098TIP3 H153917 2.212 11.532 2.241 -1.3776 -1.3712 -1.0485 33098TIP3 H253918 2.319 11.455 2.167 0.2205 -0.2116 -0.0480 33099TIP3 OH253919 6.460 9.467 0.778 -0.1593 -0.0669 -0.1687 33099TIP3 H153920 6.532 9.407 0.796 -0.6510 -0.4385 0.5632 33099TIP3 H253921 6.495 9.553 0.800 1.0515 0.1645 -2.5821 33100TIP3 OH253922 8.428 7.983 4.521 -0.3274 -0.0851 0.5938 33100TIP3 H153923 8.511 8.012 4.481 -0.4637 2.2240 1.8100 33100TIP3 H253924 8.454 7.917 4.585 0.1430 -1.9782 -1.4087 33101TIP3 OH253925 8.830 2.016 20.313 -0.1359 0.2133 -0.4112 33101TIP3 H153926 8.852 1.943 20.372 -1.2298 0.1910 -0.0009 33101TIP3 H253927 8.897 2.081 20.329 1.8072 -1.2859 -1.9082 33102TIP3 OH253928 11.330 9.506 -0.010 -0.4542 -0.2655 0.5170 33102TIP3 H153929 11.336 9.539 0.079 1.8080 -1.1864 0.7805 33102TIP3 H253930 11.336 9.411 -0.001 -0.2679 -0.3729 -0.5915 33103TIP3 OH253931 8.764 10.236 2.706 0.1074 -0.5862 -0.1424 33103TIP3 H153932 8.754 10.141 2.700 0.4948 -0.6477 0.1358 33103TIP3 H253933 8.776 10.265 2.615 1.3060 -0.9668 -0.1292 33104TIP3 OH253934 10.276 6.140 21.249 -0.0165 -0.1783 0.1993 33104TIP3 H153935 10.247 6.231 21.243 2.0234 0.6166 1.2604 33104TIP3 H253936 10.321 6.124 21.166 0.0758 -0.0367 0.2206 33105TIP3 OH253937 3.267 2.938 0.131 0.1730 0.0360 -0.7378 33105TIP3 H153938 3.276 2.916 0.038 -0.3804 -0.5686 -0.6530 33105TIP3 H253939 3.192 2.886 0.161 0.8797 -0.4309 0.2557 33106TIP3 OH253940 3.327 8.117 1.008 0.0701 -0.1205 0.6073 33106TIP3 H153941 3.318 8.206 1.043 -0.2281 0.3014 -0.5115 33106TIP3 H253942 3.241 8.077 1.022 0.1241 -0.1562 0.8596 33107TIP3 OH253943 5.805 3.755 3.697 0.1151 0.0031 -0.1631 33107TIP3 H153944 5.886 3.803 3.712 -0.2242 0.3668 0.5811 33107TIP3 H253945 5.786 3.714 3.781 -1.7326 1.8910 0.4141 33108TIP3 OH253946 7.161 4.855 2.828 0.0653 0.0440 -0.3455 33108TIP3 H153947 7.202 4.802 2.759 -1.7765 0.5611 -1.9162 33108TIP3 H253948 7.170 4.945 2.797 -1.4698 0.2294 -0.3167 33109TIP3 OH253949 6.052 6.145 2.410 -0.4313 -1.0173 -0.8703 33109TIP3 H153950 6.002 6.191 2.477 -0.1815 -0.6934 -0.9043 33109TIP3 H253951 6.013 6.173 2.327 0.1846 -0.2994 -0.9262 33110TIP3 OH253952 9.106 10.695 21.220 0.3268 -0.3799 -0.0541 33110TIP3 H153953 9.166 10.755 21.176 -0.5588 1.5350 1.2074 33110TIP3 H253954 9.020 10.735 21.209 -0.1109 -0.6293 2.0108 33111TIP3 OH253955 7.414 10.205 21.487 0.1852 0.2813 0.2309 33111TIP3 H153956 7.426 10.110 21.483 -0.0093 0.2780 -0.4149 33111TIP3 H253957 7.345 10.223 21.423 0.5280 0.9084 0.0288 33112TIP3 OH253958 8.746 9.711 19.818 -0.3080 0.1139 0.4353 33112TIP3 H153959 8.796 9.792 19.824 -1.3132 0.6513 2.3684 33112TIP3 H253960 8.707 9.713 19.731 1.9126 0.3116 -0.6156 33113TIP3 OH253961 1.767 4.300 1.904 0.0754 -0.5215 0.3529 33113TIP3 H153962 1.697 4.260 1.852 -0.4504 0.0380 0.6115 33113TIP3 H253963 1.843 4.243 1.891 -0.4550 -1.1883 0.1424 33114TIP3 OH253964 8.732 11.478 22.260 -0.1636 0.4517 -0.2978 33114TIP3 H153965 8.767 11.428 22.333 2.1651 1.1567 -0.8581 33114TIP3 H253966 8.648 11.436 22.240 0.0081 -0.8836 1.5774 33115TIP3 OH253967 7.476 8.375 20.358 0.1057 -0.2149 0.1383 33115TIP3 H153968 7.530 8.355 20.281 -0.7044 -0.1930 -0.4555 33115TIP3 H253969 7.526 8.441 20.406 0.1321 0.6050 -0.9758 33116TIP3 OH253970 0.695 6.581 22.086 0.4835 0.5554 0.5528 33116TIP3 H153971 0.713 6.603 22.177 1.0769 0.8793 0.3638 33116TIP3 H253972 0.692 6.665 22.041 1.2851 0.3453 0.0830 33117TIP3 OH253973 10.758 10.760 20.297 0.2262 -0.1331 0.1525 33117TIP3 H153974 10.766 10.690 20.363 -0.7110 0.9220 1.4515 33117TIP3 H253975 10.803 10.835 20.336 -1.5370 0.9292 0.2919 33118TIP3 OH253976 2.470 3.634 2.169 0.3424 0.0671 -0.3730 33118TIP3 H153977 2.500 3.555 2.213 0.0838 0.9282 1.4477 33118TIP3 H253978 2.545 3.693 2.171 0.3760 0.0686 -1.2570 33119TIP3 OH253979 11.575 0.085 21.299 -0.2157 0.8377 -0.2325 33119TIP3 H153980 11.562 0.162 21.243 2.7942 1.4363 -0.2452 33119TIP3 H253981 11.521 0.017 21.258 -1.4867 2.3970 -1.3023 33120TIP3 OH253982 11.001 0.132 21.128 0.3955 0.2017 -0.4737 33120TIP3 H153983 11.089 0.165 21.110 0.7945 0.0521 1.0792 33120TIP3 H253984 10.947 0.211 21.131 0.5363 0.3277 -1.0609 33121TIP3 OH253985 3.147 2.644 20.802 0.5173 0.0397 -0.2535 33121TIP3 H153986 3.211 2.601 20.860 0.8627 0.5312 -0.2609 33121TIP3 H253987 3.189 2.644 20.716 -1.0353 -2.9865 -1.1256 33122TIP3 OH253988 11.411 4.642 20.002 0.2166 0.6462 0.4362 33122TIP3 H153989 11.387 4.725 19.960 0.9739 0.7801 0.2481 33122TIP3 H253990 11.363 4.642 20.085 -0.1220 1.0763 0.2452 33123TIP3 OH253991 6.415 8.473 20.390 -0.0210 -0.2182 0.0317 33123TIP3 H153992 6.505 8.443 20.378 -0.6599 -2.3415 0.2266 33123TIP3 H253993 6.384 8.493 20.302 0.0860 -1.2165 -0.2411 33124TIP3 OH253994 6.629 2.497 2.728 0.2207 0.2061 0.6756 33124TIP3 H153995 6.567 2.556 2.770 -1.8326 -0.6173 -1.0059 33124TIP3 H253996 6.656 2.544 2.648 1.1546 0.2146 0.9867 33125TIP3 OH253997 0.238 10.589 0.390 0.0487 -0.1948 -0.2906 33125TIP3 H153998 0.243 10.537 0.470 1.9147 -0.1247 -0.3371 33125TIP3 H253999 0.295 10.664 0.405 0.5099 -0.2259 -1.7126 33126TIP3 OH254000 0.173 2.161 20.137 0.2762 0.3650 -0.3539 33126TIP3 H154001 0.108 2.097 20.110 -0.0592 -0.9168 2.9923 33126TIP3 H254002 0.254 2.134 20.093 -0.3384 -1.1173 -0.6088 33127TIP3 OH254003 10.763 0.144 2.559 0.2760 -0.1073 0.7595 33127TIP3 H154004 10.828 0.122 2.626 0.9171 0.7818 0.4578 33127TIP3 H254005 10.696 0.193 2.606 0.0739 -0.5861 0.9787 33128TIP3 OH254006 7.647 9.389 18.894 -0.0520 -0.6248 0.0863 33128TIP3 H154007 7.690 9.385 18.980 0.3459 0.8890 -0.0027 33128TIP3 H254008 7.687 9.465 18.852 -1.8138 -0.0097 -0.5668 33129TIP3 OH254009 2.480 2.570 1.505 0.1015 0.0026 0.4509 33129TIP3 H154010 2.548 2.614 1.454 -0.1796 0.1464 0.1905 33129TIP3 H254011 2.525 2.502 1.553 0.3822 -0.0961 0.0509 33130TIP3 OH254012 8.948 7.083 2.334 -0.0078 0.6710 -0.1347 33130TIP3 H154013 8.975 7.140 2.262 -0.7995 0.2436 -0.7868 33130TIP3 H254014 9.030 7.060 2.378 0.2871 2.8957 0.6286 33131TIP3 OH254015 3.642 3.943 21.976 -1.2618 -0.1766 -0.3751 33131TIP3 H154016 3.604 3.908 21.895 -1.5150 0.5108 -0.5557 33131TIP3 H254017 3.569 3.943 22.038 -1.4060 0.5612 -0.5408 33132TIP3 OH254018 0.574 3.812 19.206 -0.2534 -0.3112 -0.0248 33132TIP3 H154019 0.517 3.846 19.137 -0.1194 3.8990 1.6496 33132TIP3 H254020 0.517 3.756 19.259 -0.9832 -1.5463 -2.0085 33133TIP3 OH254021 9.368 3.404 20.283 -0.2634 0.0164 -0.3754 33133TIP3 H154022 9.383 3.310 20.283 2.4841 0.3773 1.0433 33133TIP3 H254023 9.329 3.422 20.369 0.1103 0.2908 -0.2627 33134TIP3 OH254024 7.655 10.289 4.046 0.4838 0.2583 -0.3094 33134TIP3 H154025 7.597 10.301 3.970 2.4124 0.4651 -1.8151 33134TIP3 H254026 7.671 10.194 4.048 1.1822 0.3588 -0.7700 33135TIP3 OH254027 0.031 5.554 2.064 -0.4668 0.3133 -0.1500 33135TIP3 H154028 -0.019 5.635 2.051 0.8053 1.4571 1.4704 33135TIP3 H254029 0.119 5.576 2.032 0.1463 -0.0475 1.2067 33136TIP3 OH254030 7.313 1.162 0.725 0.6297 0.0291 0.2793 33136TIP3 H154031 7.353 1.173 0.639 0.3683 -0.6022 0.0719 33136TIP3 H254032 7.221 1.186 0.712 0.8033 0.9120 0.6211 33137TIP3 OH254033 9.015 10.656 1.712 -0.1076 0.1946 -0.4654 33137TIP3 H154034 8.922 10.665 1.693 0.0553 0.4144 -1.2078 33137TIP3 H254035 9.053 10.623 1.630 1.0311 3.6411 -1.4838 33138TIP3 OH254036 7.548 4.487 1.283 -0.3599 0.0472 0.2242 33138TIP3 H154037 7.604 4.410 1.274 -0.5654 -0.0725 -0.0633 33138TIP3 H254038 7.548 4.507 1.376 -0.3057 -0.2989 0.2975 33139TIP3 OH254039 0.843 1.283 20.483 -0.3304 -0.4047 -0.6001 33139TIP3 H154040 0.754 1.319 20.474 0.2858 1.1342 -0.8146 33139TIP3 H254041 0.836 1.221 20.556 -1.4166 0.2875 -0.0827 33140TIP3 OH254042 8.105 10.169 19.521 -0.2348 0.0934 -0.0686 33140TIP3 H154043 8.133 10.213 19.441 0.8233 -1.7144 -0.7525 33140TIP3 H254044 8.173 10.104 19.538 -2.9218 -3.1244 -0.6587 33141TIP3 OH254045 1.080 6.466 1.108 -0.1998 -0.5946 -0.6694 33141TIP3 H154046 1.103 6.542 1.161 0.2437 -0.4190 -1.1055 33141TIP3 H254047 1.012 6.421 1.158 -1.2240 0.6631 -0.9116 33142TIP3 OH254048 9.758 0.703 22.125 0.3119 -0.5060 -0.2529 33142TIP3 H154049 9.848 0.736 22.126 0.0558 0.2184 -0.5262 33142TIP3 H254050 9.727 0.721 22.036 -0.3021 -0.1788 0.0216 33143TIP3 OH254051 1.077 1.199 2.155 -1.1648 0.2060 0.1895 33143TIP3 H154052 1.058 1.269 2.218 -0.7457 2.8595 -2.4146 33143TIP3 H254053 1.039 1.230 2.073 -0.4264 -2.3994 -1.2479 33144TIP3 OH254054 7.843 8.724 1.257 -0.3069 -0.3148 0.0906 33144TIP3 H154055 7.881 8.758 1.176 0.6897 0.5017 0.8697 33144TIP3 H254056 7.897 8.647 1.278 -0.3405 -0.3166 0.1687 33145TIP3 OH254057 1.229 10.088 21.624 0.2433 -0.4937 -0.4832 33145TIP3 H154058 1.246 10.141 21.701 -1.2791 1.3288 -1.3358 33145TIP3 H254059 1.160 10.135 21.577 -0.8283 -2.9656 -1.5580 33146TIP3 OH254060 0.496 2.088 20.652 -0.0369 0.4368 -0.2265 33146TIP3 H154061 0.526 2.050 20.735 -2.0859 -0.3091 0.2178 33146TIP3 H254062 0.547 2.169 20.644 0.0416 0.6625 1.8862 33147TIP3 OH254063 8.548 3.425 3.242 0.3220 0.5698 -0.0734 33147TIP3 H154064 8.576 3.354 3.183 -1.4291 0.7141 -1.1595 33147TIP3 H254065 8.539 3.383 3.327 -0.9737 -0.6284 -0.7577 33148TIP3 OH254066 4.133 5.019 1.116 -0.1543 -0.3847 -0.4614 33148TIP3 H154067 4.090 5.098 1.084 -2.2382 -1.2626 0.0183 33148TIP3 H254068 4.147 4.966 1.038 2.0453 0.7389 -0.9145 33149TIP3 OH254069 1.359 7.587 19.425 -0.0147 -0.4436 0.2474 33149TIP3 H154070 1.307 7.507 19.423 -0.4483 -0.1633 -2.0218 33149TIP3 H254071 1.449 7.557 19.414 0.1215 -0.7630 1.9600 33150TIP3 OH254072 10.861 9.736 2.489 0.2772 0.0113 0.1139 33150TIP3 H154073 10.880 9.652 2.447 1.3649 0.9296 -1.3434 33150TIP3 H254074 10.812 9.785 2.423 -3.3023 -0.5396 2.0764 33151TIP3 OH254075 5.954 4.741 1.439 0.7230 0.6792 0.0499 33151TIP3 H154076 6.032 4.687 1.427 -1.8706 -3.6635 0.5198 33151TIP3 H254077 5.934 4.774 1.351 1.9291 0.1577 -0.4413 33152TIP3 OH254078 0.391 9.813 2.126 0.6435 0.0503 0.0105 33152TIP3 H154079 0.449 9.742 2.153 1.1006 0.3234 -0.2139 33152TIP3 H254080 0.316 9.769 2.085 0.2379 -0.3374 1.1401 33153TIP3 OH254081 3.706 7.919 1.999 -0.5511 -0.6079 -0.1777 33153TIP3 H154082 3.752 7.844 2.036 0.5642 -0.0957 -0.4859 33153TIP3 H254083 3.670 7.887 1.916 -0.3957 -0.8968 -0.1318 33154TIP3 OH254084 0.985 5.367 0.138 -0.3022 -0.1475 0.1150 33154TIP3 H154085 0.937 5.439 0.097 -1.4641 0.3891 2.2543 33154TIP3 H254086 1.071 5.368 0.095 -0.7222 1.6883 -0.8030 33155TIP3 OH254087 10.870 1.481 2.706 -0.2160 -0.1987 0.1711 33155TIP3 H154088 10.893 1.571 2.682 -0.4790 0.1960 1.3302 33155TIP3 H254089 10.859 1.436 2.623 -0.4488 0.9392 -0.4354 33156TIP3 OH254090 4.453 11.108 21.123 0.4396 0.5141 0.0361 33156TIP3 H154091 4.511 11.087 21.196 0.3241 0.0204 -0.0072 33156TIP3 H254092 4.512 11.138 21.054 0.4493 2.2200 0.7370 33157TIP3 OH254093 0.322 5.851 2.102 0.3088 0.3748 0.2309 33157TIP3 H154094 0.326 5.802 2.184 0.5290 0.0261 0.0170 33157TIP3 H254095 0.322 5.783 2.034 -2.5802 0.5105 -0.0171 33158TIP3 OH254096 4.292 2.053 20.674 -0.5025 0.1863 0.0826 33158TIP3 H154097 4.306 2.136 20.720 -2.2486 0.6020 -0.0469 33158TIP3 H254098 4.197 2.049 20.662 -0.3478 -1.3583 -0.8168 33159TIP3 OH254099 6.361 8.376 1.731 0.2108 -0.0741 -0.0476 33159TIP3 H154100 6.370 8.375 1.826 0.5375 0.1900 -0.0691 33159TIP3 H254101 6.446 8.409 1.700 -0.8205 2.6275 -0.2937 33160TIP3 OH254102 11.368 10.120 21.026 -0.1843 0.3535 0.0572 33160TIP3 H154103 11.373 10.054 20.957 -2.7791 0.9060 -0.7621 33160TIP3 H254104 11.408 10.198 20.987 -0.6923 0.3695 -0.4382 33161TIP3 OH254105 3.016 7.997 21.539 -0.1847 0.3123 0.3464 33161TIP3 H154106 3.096 7.981 21.588 1.0282 -3.3593 -2.4088 33161TIP3 H254107 3.041 7.989 21.447 -3.4577 0.3699 -0.6894 33162TIP3 OH254108 8.070 2.806 20.644 0.1496 0.1079 -0.3621 33162TIP3 H154109 8.131 2.767 20.707 -0.8159 1.7072 1.6735 33162TIP3 H254110 8.009 2.736 20.623 1.1291 -0.7649 -0.3996 33163TIP3 OH254111 6.036 3.124 22.119 -0.5165 -0.1101 0.0632 33163TIP3 H154112 6.008 3.113 22.210 -1.4582 -0.9146 -0.3109 33163TIP3 H254113 5.987 3.200 22.088 -1.2673 -0.6762 -0.1727 33164TIP3 OH254114 9.543 10.182 0.223 0.0825 -0.0998 0.0086 33164TIP3 H154115 9.576 10.167 0.311 3.8249 3.0328 -0.6039 33164TIP3 H254116 9.596 10.124 0.168 0.1424 0.4058 -0.4724 33165TIP3 OH254117 2.625 4.680 20.716 0.3630 -0.2388 0.3337 33165TIP3 H154118 2.708 4.726 20.733 1.6060 -2.2258 -0.1038 33165TIP3 H254119 2.586 4.668 20.803 1.2012 -0.4659 0.6898 33166TIP3 OH254120 9.675 3.496 0.546 -0.4073 -0.4411 -0.2706 33166TIP3 H154121 9.635 3.532 0.467 0.3531 0.2587 -0.3407 33166TIP3 H254122 9.767 3.521 0.541 -0.5569 0.6290 1.3781 33167TIP3 OH254123 0.593 8.629 19.653 0.2804 -0.4792 0.0674 33167TIP3 H154124 0.687 8.647 19.664 0.2265 0.5527 -0.9096 33167TIP3 H254125 0.580 8.630 19.558 -1.1003 1.5889 0.2186 33168TIP3 OH254126 6.897 9.806 19.762 0.3605 -0.0371 -0.4233 33168TIP3 H154127 6.936 9.834 19.845 0.1266 1.8756 -0.9028 33168TIP3 H254128 6.952 9.846 19.695 0.3790 -1.3268 -1.1959 33169TIP3 OH254129 8.145 9.386 3.484 -0.3412 -0.0148 0.1173 33169TIP3 H154130 8.166 9.472 3.447 -0.8622 -0.4856 -1.3399 33169TIP3 H254131 8.094 9.406 3.562 0.8008 1.0218 0.6242 33170TIP3 OH254132 9.315 0.029 2.552 -0.2434 -0.0419 0.0687 33170TIP3 H154133 9.257 0.048 2.626 -1.0280 -2.3705 0.1403 33170TIP3 H254134 9.376 0.102 2.550 -1.0686 0.7888 2.1488 33171TIP3 OH254135 2.905 1.963 2.987 -0.2515 0.6669 0.0431 33171TIP3 H154136 2.930 1.962 3.079 1.0116 -0.0838 -0.2781 33171TIP3 H254137 2.987 1.978 2.940 -0.6392 -0.3383 -1.0135 33172TIP3 OH254138 2.500 10.680 20.972 -0.1828 0.2647 0.0428 33172TIP3 H154139 2.557 10.614 21.011 1.0702 1.3903 0.1793 33172TIP3 H254140 2.420 10.632 20.949 -0.5379 -0.6940 2.9045 33173TIP3 OH254141 2.850 0.150 21.847 -0.4510 -0.0238 -0.3313 33173TIP3 H154142 2.920 0.179 21.789 -1.4987 -0.2241 -1.7454 33173TIP3 H254143 2.893 0.093 21.911 0.7677 0.4113 -0.7465 33174TIP3 OH254144 9.429 10.038 2.823 -0.5117 -0.4137 0.6066 33174TIP3 H154145 9.377 9.966 2.788 -1.3020 0.8033 -0.8299 33174TIP3 H254146 9.367 10.111 2.832 0.4551 0.3734 1.1113 33175TIP3 OH254147 7.417 4.376 0.915 0.1250 0.5080 0.0924 33175TIP3 H154148 7.369 4.349 0.837 -2.1054 -2.5837 2.2679 33175TIP3 H254149 7.350 4.409 0.975 1.4637 0.8656 1.4752 33176TIP3 OH254150 0.048 9.208 2.482 -0.7003 -0.5942 -0.0796 33176TIP3 H154151 0.100 9.152 2.540 0.3812 1.0770 0.6363 33176TIP3 H254152 -0.029 9.231 2.534 -0.4296 -0.2478 0.1701 33177TIP3 OH254153 8.665 10.412 21.577 0.6674 0.1959 -0.6867 33177TIP3 H154154 8.640 10.391 21.667 -1.1471 -0.2699 -1.2524 33177TIP3 H254155 8.756 10.440 21.583 0.6669 -0.0972 1.2494 33178TIP3 OH254156 1.272 0.263 3.194 0.3638 0.1695 0.0644 33178TIP3 H154157 1.289 0.270 3.288 0.7779 -0.7767 0.0750 33178TIP3 H254158 1.344 0.209 3.161 1.5347 2.3612 -1.2107 33179TIP3 OH254159 6.609 2.909 3.123 0.3654 -0.1834 -0.1745 33179TIP3 H154160 6.638 2.818 3.118 0.1609 -0.2020 -1.1304 33179TIP3 H254161 6.591 2.934 3.033 -2.2056 -0.0445 0.2908 33180TIP3 OH254162 3.457 7.476 20.551 -0.6015 0.1772 0.3343 33180TIP3 H154163 3.370 7.472 20.591 -0.8275 0.1942 -0.1419 33180TIP3 H254164 3.517 7.445 20.619 -0.8435 1.2281 1.0621 33181TIP3 OH254165 0.973 5.885 19.459 -0.0972 0.0988 -0.1870 33181TIP3 H154166 1.034 5.958 19.467 -1.0458 1.1066 -1.5790 33181TIP3 H254167 0.978 5.860 19.367 0.8338 -2.2014 0.4286 33182TIP3 OH254168 8.147 10.083 21.884 -0.1971 -0.6099 0.4855 33182TIP3 H154169 8.121 10.145 21.817 -0.1732 -0.4741 0.6007 33182TIP3 H254170 8.235 10.112 21.910 0.6694 -1.8860 -0.8850 33183TIP3 OH254171 9.172 1.348 20.192 0.3165 -0.6274 -0.2253 33183TIP3 H154172 9.163 1.379 20.102 0.4839 0.6450 0.1725 33183TIP3 H254173 9.241 1.404 20.230 1.1284 -1.9510 0.3414 33184TIP3 OH254174 7.546 11.546 2.163 -0.3764 -0.0185 -0.2643 33184TIP3 H154175 7.550 11.572 2.255 -3.1961 -0.9341 0.2243 33184TIP3 H254176 7.566 11.453 2.163 -0.0608 0.0480 -0.6329 33185TIP3 OH254177 9.131 2.595 2.533 -0.6892 -0.6469 0.7032 33185TIP3 H154178 9.066 2.598 2.463 0.0203 0.0037 0.0576 33185TIP3 H254179 9.215 2.609 2.489 -0.2499 0.0409 1.7068 33186TIP3 OH254180 1.539 5.020 19.566 0.2453 0.0919 0.5064 33186TIP3 H154181 1.577 5.093 19.615 -0.2063 -0.4452 1.7031 33186TIP3 H254182 1.445 5.036 19.567 0.0639 -0.9083 1.4989 33187TIP3 OH254183 9.479 3.042 21.821 -0.0632 0.6900 -0.2599 33187TIP3 H154184 9.555 3.010 21.773 0.2680 -1.3893 1.4914 33187TIP3 H254185 9.403 3.009 21.773 0.2464 -0.5013 0.0286 33188TIP3 OH254186 2.273 1.876 20.329 0.4637 0.2141 -0.0524 33188TIP3 H154187 2.195 1.852 20.378 -0.2495 -0.0999 -1.3151 33188TIP3 H254188 2.320 1.936 20.387 -1.3300 1.3897 0.2344 33189TIP3 OH254189 11.363 6.328 3.529 -0.1369 -0.4064 0.6225 33189TIP3 H154190 11.415 6.405 3.508 -0.2407 -0.4087 0.3504 33189TIP3 H254191 11.391 6.262 3.465 -0.4112 -0.4333 0.5269 33190TIP3 OH254192 0.763 1.204 21.928 0.1746 0.7127 -0.0416 33190TIP3 H154193 0.766 1.172 21.838 -0.5203 -1.4019 0.6376 33190TIP3 H254194 0.753 1.126 21.982 2.9830 1.6373 2.1052 33191TIP3 OH254195 5.745 7.416 20.682 -0.0957 -0.0072 -0.0851 33191TIP3 H154196 5.751 7.324 20.656 -0.8800 -0.5931 1.6604 33191TIP3 H254197 5.715 7.461 20.603 -0.6251 -1.3925 -0.7101 33192TIP3 OH254198 11.140 5.475 21.111 -0.1144 0.0996 0.1079 33192TIP3 H154199 11.096 5.397 21.079 0.1768 0.3639 -0.9880 33192TIP3 H254200 11.228 5.470 21.072 0.8382 -0.3972 2.1977 33193TIP3 OH254201 3.634 8.592 3.951 -0.2184 -0.3597 0.2991 33193TIP3 H154202 3.552 8.639 3.968 0.6580 0.5447 2.3915 33193TIP3 H254203 3.702 8.653 3.980 1.0665 -2.0699 0.9743 33194TIP3 OH254204 9.305 0.491 0.862 -0.1608 0.1513 0.4178 33194TIP3 H154205 9.371 0.534 0.916 0.7480 1.0875 -1.3652 33194TIP3 H254206 9.335 0.401 0.854 -0.1992 0.0530 1.2642 33195TIP3 OH254207 8.244 8.291 21.466 -0.0449 -0.2314 -0.1023 33195TIP3 H154208 8.225 8.208 21.423 -1.2676 -0.1759 0.2988 33195TIP3 H254209 8.223 8.358 21.400 0.7847 -0.2261 -0.3712 33196TIP3 OH254210 1.368 3.181 3.147 0.1745 -0.3083 -0.1313 33196TIP3 H154211 1.326 3.095 3.152 0.6800 -0.5846 -0.5563 33196TIP3 H254212 1.455 3.163 3.111 0.2586 0.3937 -0.2887 33197TIP3 OH254213 8.700 7.409 19.781 0.2301 -0.3029 -0.1358 33197TIP3 H154214 8.792 7.382 19.783 0.0613 -0.8538 0.5915 33197TIP3 H254215 8.677 7.422 19.873 0.3285 2.5469 -0.4351 33198TIP3 OH254216 0.726 10.538 2.537 0.0098 0.3665 0.3924 33198TIP3 H154217 0.804 10.526 2.591 1.0784 -1.8158 -1.4277 33198TIP3 H254218 0.724 10.632 2.518 1.7734 0.5911 1.1142 33199TIP3 OH254219 11.164 1.514 2.822 0.4304 0.0320 -0.3215 33199TIP3 H154220 11.168 1.428 2.864 -0.7183 -0.7196 -1.6604 33199TIP3 H254221 11.072 1.523 2.794 0.4976 1.7467 -0.1133 33200TIP3 OH254222 7.519 10.963 2.966 0.1074 -0.3648 0.1438 33200TIP3 H154223 7.460 10.971 2.891 -0.6800 -0.3367 0.7566 33200TIP3 H254224 7.527 11.052 3.000 -0.3846 -0.5378 0.7279 33201TIP3 OH254225 9.590 0.246 20.007 -0.2042 -0.7968 0.3049 33201TIP3 H154226 9.661 0.295 19.964 0.3346 -0.3186 1.6809 33201TIP3 H254227 9.622 0.231 20.096 -1.6675 -0.9193 0.8379 33202TIP3 OH254228 2.299 10.157 4.022 0.0763 -0.0079 -0.2933 33202TIP3 H154229 2.326 10.238 3.979 2.8188 0.1960 1.5335 33202TIP3 H254230 2.337 10.087 3.969 0.1480 0.0491 -0.3167 33203TIP3 OH254231 2.765 0.009 0.832 -0.0757 -0.1765 0.8432 33203TIP3 H154232 2.750 0.063 0.910 -1.2824 -1.0403 1.2321 33203TIP3 H254233 2.846 0.044 0.794 -1.0423 2.2184 0.8188 33204TIP3 OH254234 4.833 1.959 22.078 0.6651 -0.3139 0.3915 33204TIP3 H154235 4.860 1.929 22.165 1.4029 -1.6012 -0.2636 33204TIP3 H254236 4.744 1.925 22.067 1.2931 -1.8996 -0.1247 33205TIP3 OH254237 7.365 3.363 21.567 -0.0720 -0.6790 0.1846 33205TIP3 H154238 7.444 3.414 21.583 0.9008 -1.6359 -1.2576 33205TIP3 H254239 7.394 3.272 21.572 -0.9248 -1.0456 -1.0246 33206TIP3 OH254240 10.173 10.703 20.567 -0.2523 0.5174 0.4871 33206TIP3 H154241 10.240 10.636 20.557 -0.2855 0.7089 -1.3998 33206TIP3 H254242 10.144 10.695 20.658 0.0349 -1.7341 0.4259 33207TIP3 OH254243 8.414 2.511 1.782 0.4438 0.3234 -0.5601 33207TIP3 H154244 8.430 2.599 1.815 -0.7660 0.6326 -0.7439 33207TIP3 H254245 8.479 2.498 1.713 1.0590 0.8136 -0.0778 33208TIP3 OH254246 1.712 4.082 21.194 -0.2342 0.3262 0.4888 33208TIP3 H154247 1.758 4.112 21.116 -1.4397 1.5439 0.2097 33208TIP3 H254248 1.699 4.161 21.246 0.6134 -0.4631 2.0007 33209TIP3 OH254249 0.237 11.258 21.402 0.5011 -0.4649 -0.1470 33209TIP3 H154250 0.168 11.288 21.461 2.4296 -1.1243 2.6632 33209TIP3 H254251 0.241 11.326 21.335 -2.5440 -0.2137 -0.2283 33210TIP3 OH254252 3.726 11.016 3.586 0.7515 0.2133 0.3181 33210TIP3 H154253 3.692 10.979 3.505 0.5657 2.2889 -0.6125 33210TIP3 H254254 3.795 10.956 3.613 0.2800 -0.9295 -0.9399 33211TIP3 OH254255 5.635 5.433 22.451 0.2238 0.0001 -0.4085 33211TIP3 H154256 5.543 5.409 22.444 0.2204 -0.1826 0.1881 33211TIP3 H254257 5.668 5.383 22.525 0.6795 0.4419 -0.2989 33212TIP3 OH254258 2.197 4.385 3.081 -0.3401 -0.9963 0.1782 33212TIP3 H154259 2.249 4.307 3.061 -0.9751 -1.5107 0.5054 33212TIP3 H254260 2.221 4.448 3.013 0.1691 -1.4789 -0.0955 33213TIP3 OH254261 11.005 8.941 0.763 -0.6935 0.2872 0.1798 33213TIP3 H154262 10.943 8.948 0.835 -0.4481 2.3564 0.2715 33213TIP3 H254263 11.071 8.879 0.793 -0.7296 0.9209 1.6483 33214TIP3 OH254264 9.431 4.128 22.112 0.1237 -0.7171 0.6936 33214TIP3 H154265 9.504 4.131 22.174 -0.7635 -2.0681 1.8716 33214TIP3 H254266 9.467 4.088 22.033 1.1139 0.4338 0.5394 33215TIP3 OH254267 9.776 10.981 20.258 -0.5498 -1.1927 -0.0557 33215TIP3 H154268 9.773 10.963 20.352 -0.8307 0.2194 0.2155 33215TIP3 H254269 9.829 11.060 20.250 0.9178 -2.2298 -1.2509 33216TIP3 OH254270 5.837 3.457 20.313 -0.0125 0.1874 -0.0808 33216TIP3 H154271 5.869 3.394 20.377 -0.7226 -2.3484 -2.0254 33216TIP3 H254272 5.748 3.477 20.341 0.3153 0.5760 0.7086 33217TIP3 OH254273 10.455 7.652 22.231 0.4430 0.6840 -0.5501 33217TIP3 H154274 10.408 7.720 22.183 0.6341 2.5087 1.6539 33217TIP3 H254275 10.415 7.570 22.202 -2.1894 1.9482 -0.8396 33218TIP3 OH254276 0.335 0.864 22.108 0.0932 0.0603 0.5133 33218TIP3 H154277 0.334 0.822 22.022 1.9139 1.4040 -0.2351 33218TIP3 H254278 0.424 0.896 22.117 -0.9749 3.0676 1.3538 33219TIP3 OH254279 9.268 6.694 21.518 0.4189 -0.2734 0.0434 33219TIP3 H154280 9.246 6.741 21.438 1.4324 0.6782 0.2786 33219TIP3 H254281 9.210 6.731 21.584 1.5491 1.0958 0.3354 33220TIP3 OH254282 8.781 2.794 22.088 -0.2297 0.4293 -0.1656 33220TIP3 H154283 8.821 2.849 22.021 -0.1164 0.5484 -0.0018 33220TIP3 H254284 8.839 2.803 22.164 0.6747 -1.1733 -0.6248 33221TIP3 OH254285 2.822 7.489 19.897 -0.1986 -0.2115 -0.1693 33221TIP3 H154286 2.778 7.473 19.813 -0.7071 2.6053 -0.5619 33221TIP3 H254287 2.831 7.585 19.901 1.6248 -0.3876 2.1054 33222TIP3 OH254288 4.890 1.632 0.996 -0.1411 0.1156 0.1788 33222TIP3 H154289 4.814 1.689 1.003 -1.0386 -0.8712 -1.0903 33222TIP3 H254290 4.952 1.667 1.060 -0.9214 2.0702 -0.0745 33223TIP3 OH254291 2.157 11.193 19.645 -0.4011 -0.7728 -0.0026 33223TIP3 H154292 2.224 11.241 19.595 -0.1062 -0.8327 0.3336 33223TIP3 H254293 2.084 11.255 19.652 0.1668 -0.1771 0.8562 33224TIP3 OH254294 7.712 6.735 0.993 0.3599 -0.0971 0.2390 33224TIP3 H154295 7.751 6.822 1.000 -0.9936 0.5614 -0.1648 33224TIP3 H254296 7.624 6.750 0.958 0.3595 -1.6915 -0.5378 33225TIP3 OH254297 6.866 10.502 21.943 0.2905 0.4380 0.2028 33225TIP3 H154298 6.776 10.474 21.928 -0.2531 2.3008 -0.3670 33225TIP3 H254299 6.871 10.516 22.038 0.2013 -0.3040 0.3226 33226TIP3 OH254300 1.028 1.891 2.150 0.2168 0.3303 0.1423 33226TIP3 H154301 1.051 1.831 2.079 2.6610 0.8382 0.4342 33226TIP3 H254302 0.934 1.907 2.137 0.6665 1.0521 -3.4888 33227TIP3 OH254303 6.593 6.092 2.478 -0.3712 0.2463 0.4861 33227TIP3 H154304 6.511 6.137 2.456 0.0482 0.2808 -1.0966 33227TIP3 H254305 6.650 6.109 2.404 0.2121 -1.9180 0.3813 33228TIP3 OH254306 9.040 6.039 0.125 -0.1792 0.3846 0.0728 33228TIP3 H154307 9.084 6.066 0.044 2.4338 1.0868 1.6450 33228TIP3 H254308 9.073 5.952 0.142 -0.9144 0.1416 0.2929 33229TIP3 OH254309 8.440 10.279 2.845 0.0894 -0.0514 -0.1976 33229TIP3 H154310 8.502 10.345 2.875 -0.6794 -0.6040 2.9742 33229TIP3 H254311 8.354 10.317 2.863 -0.4422 -0.5853 -1.5182 33230TIP3 OH254312 3.131 0.461 22.366 0.4169 -0.4166 -0.0855 33230TIP3 H154313 3.165 0.376 22.339 -0.4492 -1.0481 0.7117 33230TIP3 H254314 3.067 0.484 22.298 0.8497 -0.2728 -0.4448 33231TIP3 OH254315 9.952 6.741 0.124 0.5730 0.3204 0.0039 33231TIP3 H154316 9.979 6.771 0.037 2.2242 1.1402 0.7479 33231TIP3 H254317 9.858 6.728 0.117 0.7398 -0.1427 -2.0486 33232TIP3 OH254318 2.739 9.941 3.217 -0.7439 -0.3349 0.5474 33232TIP3 H154319 2.732 9.971 3.308 -0.5907 -1.4602 0.9609 33232TIP3 H254320 2.693 9.857 3.216 -0.5092 -0.4666 -0.3509 33233TIP3 OH254321 8.579 10.465 4.119 0.4046 -0.3345 -0.1359 33233TIP3 H154322 8.599 10.552 4.084 -2.4795 0.9051 0.9386 33233TIP3 H254323 8.628 10.460 4.200 2.4890 -0.7757 -1.3673 33234TIP3 OH254324 0.578 10.715 1.260 0.3867 0.3046 -0.3176 33234TIP3 H154325 0.599 10.761 1.179 0.5409 -0.5870 -0.7986 33234TIP3 H254326 0.654 10.729 1.317 1.0510 -0.5294 -0.9849 33235TIP3 OH254327 3.523 1.767 0.728 0.0233 0.6262 0.2701 33235TIP3 H154328 3.428 1.762 0.716 0.0149 0.2390 0.4872 33235TIP3 H254329 3.555 1.681 0.701 0.5327 1.3575 -1.6813 33236TIP3 OH254330 1.081 7.585 20.163 -0.3311 -0.1532 -0.0330 33236TIP3 H154331 1.047 7.496 20.157 -0.9465 0.0901 -0.1659 33236TIP3 H254332 1.146 7.581 20.234 1.3377 -1.2301 -1.5312 33237TIP3 OH254333 8.604 5.006 3.745 0.1044 -0.6344 -0.1978 33237TIP3 H154334 8.568 4.993 3.657 0.3010 0.4119 -0.4430 33237TIP3 H254335 8.554 5.078 3.781 1.3435 0.2613 -0.2128 33238TIP3 OH254336 5.479 8.223 1.361 0.4011 0.3559 0.5342 33238TIP3 H154337 5.462 8.140 1.317 3.3123 0.0409 -0.2102 33238TIP3 H254338 5.535 8.200 1.435 -0.8413 1.4155 1.8815 33239TIP3 OH254339 7.452 7.897 3.068 0.6337 -0.1149 0.2894 33239TIP3 H154340 7.495 7.812 3.075 0.3770 -0.3456 -0.8330 33239TIP3 H254341 7.458 7.920 2.976 0.4916 0.9839 0.5397 33240TIP3 OH254342 2.268 11.573 20.853 -0.2917 -0.3379 -0.5810 33240TIP3 H154343 2.190 11.517 20.861 0.9227 -1.8783 1.4029 33240TIP3 H254344 2.250 11.647 20.911 -0.4685 -0.4226 -0.5255 33241TIP3 OH254345 10.152 7.016 1.977 0.2088 -0.8112 0.3664 33241TIP3 H154346 10.129 6.942 2.033 -1.1597 -0.5134 0.2257 33241TIP3 H254347 10.090 7.085 2.001 -1.7972 -1.3003 -2.8396 33242TIP3 OH254348 3.904 5.121 22.201 0.1173 0.1357 0.0059 33242TIP3 H154349 3.819 5.105 22.158 1.1102 -1.2752 -1.5629 33242TIP3 H254350 3.967 5.075 22.146 1.5347 -1.8217 3.0048 33243TIP3 OH254351 1.129 0.542 18.437 -0.8423 0.2679 -0.5381 33243TIP3 H154352 1.153 0.472 18.497 0.3465 0.4128 -0.8160 33243TIP3 H254353 1.043 0.517 18.402 -0.8524 -0.5625 0.0791 33244TIP3 OH254354 5.253 10.713 1.989 -0.1821 -0.1490 0.3925 33244TIP3 H154355 5.176 10.707 2.046 -1.3534 0.5254 -1.0581 33244TIP3 H254356 5.250 10.801 1.952 0.5808 -0.5363 -0.6687 33245TIP3 OH254357 5.019 2.483 4.291 0.0091 0.2231 -0.0297 33245TIP3 H154358 4.943 2.539 4.307 0.1866 0.3338 0.4267 33245TIP3 H254359 4.991 2.423 4.222 0.2484 1.7401 -1.4971 33246TIP3 OH254360 5.298 1.008 3.803 0.4563 -0.4800 -0.2596 33246TIP3 H154361 5.326 0.966 3.884 -0.7757 -0.0558 0.4119 33246TIP3 H254362 5.261 0.937 3.750 -1.0136 -0.3963 0.5972 33247TIP3 OH254363 11.229 1.471 4.348 0.5542 0.6318 -0.2399 33247TIP3 H154364 11.184 1.455 4.266 -2.7401 -2.2297 1.8393 33247TIP3 H254365 11.303 1.411 4.348 0.1387 0.1186 -0.8125 33248TIP3 OH254366 6.427 11.274 22.383 -0.0997 -0.7788 0.4577 33248TIP3 H154367 6.423 11.255 22.477 -2.9946 -1.5555 0.2666 33248TIP3 H254368 6.402 11.192 22.341 0.2228 -0.1767 -0.9726 33249TIP3 OH254369 11.520 7.561 20.997 0.3533 0.3645 -0.5378 33249TIP3 H154370 11.533 7.513 21.078 2.7176 0.4404 -0.7895 33249TIP3 H254371 11.466 7.504 20.943 0.3176 -0.5107 0.3957 33250TIP3 OH254372 0.707 3.705 1.715 -0.1334 0.2130 -0.5339 33250TIP3 H154373 0.639 3.771 1.722 0.9202 1.1672 3.0717 33250TIP3 H254374 0.664 3.622 1.736 -0.2148 0.9288 2.6616 33251TIP3 OH254375 7.261 3.913 0.087 0.5543 0.0964 0.1889 33251TIP3 H154376 7.232 3.974 0.020 1.3940 1.6458 1.1866 33251TIP3 H254377 7.216 3.831 0.066 -1.8230 1.4556 -0.2734 33252TIP3 OH254378 10.659 9.717 22.253 0.5646 0.5077 -0.0713 33252TIP3 H154379 10.573 9.690 22.221 1.2751 -1.8502 -0.1723 33252TIP3 H254380 10.718 9.645 22.230 2.9995 2.8031 -1.6328 33253TIP3 OH254381 0.908 3.733 3.573 -0.0313 0.0751 -0.3201 33253TIP3 H154382 0.896 3.827 3.584 1.6888 0.4251 -1.0842 33253TIP3 H254383 0.838 3.706 3.513 0.7739 1.3002 -1.8654 33254TIP3 OH254384 0.874 5.256 3.682 0.1589 -0.0531 -0.3426 33254TIP3 H154385 0.870 5.312 3.759 0.9269 -0.6248 0.1334 33254TIP3 H254386 0.936 5.187 3.706 -1.1931 -1.4487 -0.6793 33255TIP3 OH254387 4.685 1.860 19.294 -0.7110 0.2209 -0.2495 33255TIP3 H154388 4.634 1.814 19.228 0.8508 -0.6666 -0.9052 33255TIP3 H254389 4.769 1.814 19.296 1.0505 3.0922 -1.0627 33256TIP3 OH254390 9.535 3.464 22.525 0.2102 -0.7563 0.1766 33256TIP3 H154391 9.479 3.538 22.550 -0.9921 -1.0094 -1.5508 33256TIP3 H254392 9.614 3.504 22.489 -0.4263 -0.2671 -0.7334 33257TIP3 OH254393 9.870 4.240 20.218 -0.6189 -0.0525 0.0448 33257TIP3 H154394 9.910 4.154 20.202 -0.2556 -0.1184 1.2256 33257TIP3 H254395 9.786 4.235 20.173 0.0425 -0.4577 -1.2140 33258TIP3 OH254396 6.247 0.538 4.097 -0.0363 -0.0813 -0.3329 33258TIP3 H154397 6.213 0.612 4.047 0.0223 -0.6603 -1.2539 33258TIP3 H254398 6.223 0.557 4.188 -2.0376 -0.0451 -0.8375 33259TIP3 OH254399 10.166 0.580 0.725 -0.0390 0.3430 -0.2571 33259TIP3 H154400 10.134 0.666 0.752 -1.9331 -0.2622 -0.4044 33259TIP3 H254401 10.110 0.518 0.772 0.8792 -0.8121 -0.6367 33260TIP3 OH254402 4.336 8.795 20.863 -0.1813 0.6319 0.0757 33260TIP3 H154403 4.408 8.854 20.839 -0.3609 1.0934 0.6570 33260TIP3 H254404 4.375 8.734 20.925 0.4281 -0.9201 -1.7689 33261TIP3 OH254405 3.440 6.880 2.402 -0.0777 -0.3589 0.1146 33261TIP3 H154406 3.351 6.873 2.435 0.2397 -1.0773 0.8637 33261TIP3 H254407 3.439 6.832 2.319 -0.7531 1.0030 -0.7013 33262TIP3 OH254408 5.659 0.194 1.710 -0.1393 -0.7031 0.0110 33262TIP3 H154409 5.576 0.241 1.702 0.0469 -0.1385 1.2553 33262TIP3 H254410 5.692 0.217 1.796 0.6046 -2.0947 0.1291 33263TIP3 OH254411 7.427 10.530 22.386 -0.0166 -0.0220 -0.2398 33263TIP3 H154412 7.428 10.606 22.329 -0.7146 -2.5932 -4.0387 33263TIP3 H254413 7.519 10.505 22.394 -0.0443 -0.9887 -2.3835 33264TIP3 OH254414 11.239 5.656 2.455 0.3629 0.0171 -0.1534 33264TIP3 H154415 11.214 5.748 2.445 0.2635 -0.2058 -2.4065 33264TIP3 H254416 11.220 5.636 2.547 -4.7543 0.8105 -0.7201 33265TIP3 OH254417 6.417 5.172 0.669 -0.0851 0.2322 -0.5438 33265TIP3 H154418 6.484 5.169 0.736 -0.3361 1.2710 -0.2177 33265TIP3 H254419 6.337 5.142 0.712 0.2224 -1.3617 -1.0316 33266TIP3 OH254420 6.558 5.169 22.033 0.4270 -0.2513 0.3152 33266TIP3 H154421 6.647 5.145 22.011 0.2296 0.2553 -1.1379 33266TIP3 H254422 6.567 5.247 22.088 0.9118 -1.1851 1.6108 33267TIP3 OH254423 2.909 4.378 2.873 0.8430 -0.0933 -0.1826 33267TIP3 H154424 2.875 4.289 2.884 3.6102 -1.0918 1.4151 33267TIP3 H254425 2.956 4.376 2.789 1.5719 -0.4274 0.2208 33268TIP3 OH254426 6.963 8.168 21.045 -0.0336 -0.2458 0.7126 33268TIP3 H154427 6.886 8.173 21.102 0.2527 0.4907 1.0452 33268TIP3 H254428 6.946 8.092 20.990 -0.5891 -0.6255 1.3864 33269TIP3 OH254429 4.132 4.495 2.165 -0.3264 0.0719 0.4582 33269TIP3 H154430 4.218 4.454 2.160 -0.0510 0.6255 0.6238 33269TIP3 H254431 4.075 4.427 2.199 0.5554 0.4487 2.8430 33270TIP3 OH254432 0.227 6.703 21.548 -0.4168 0.5247 -0.7167 33270TIP3 H154433 0.183 6.628 21.508 0.8320 -0.2537 -0.6809 33270TIP3 H254434 0.233 6.767 21.478 1.8745 -0.8734 -1.9294 33271TIP3 OH254435 5.919 6.465 1.430 -0.8027 -0.2919 -0.2803 33271TIP3 H154436 5.927 6.555 1.398 0.9323 0.5220 2.1274 33271TIP3 H254437 5.998 6.421 1.398 -1.0662 -0.6354 -0.4674 33272TIP3 OH254438 10.069 10.160 2.997 0.6257 0.2817 -0.3091 33272TIP3 H154439 10.005 10.209 3.049 -0.2872 -0.1331 -1.0200 33272TIP3 H254440 10.070 10.204 2.913 0.9865 0.0415 -0.4322 33273TIP3 OH254441 6.838 7.981 19.938 -0.0767 0.2527 0.3878 33273TIP3 H154442 6.819 8.017 20.025 -1.7784 1.9100 -0.5811 33273TIP3 H254443 6.849 8.058 19.883 0.9286 -0.7670 -0.8847 33274TIP3 OH254444 6.272 1.248 1.181 0.5421 0.0242 -0.0373 33274TIP3 H154445 6.306 1.159 1.195 -0.0693 -0.1649 0.2835 33274TIP3 H254446 6.324 1.303 1.239 -0.4809 -0.4349 1.3561 33275TIP3 OH254447 10.141 9.105 22.478 0.0443 -0.5142 -0.2190 33275TIP3 H154448 10.084 9.031 22.457 -0.1461 -0.4373 0.0182 33275TIP3 H254449 10.174 9.085 22.566 0.2178 -0.4559 -0.2711 33276TIP3 OH254450 10.211 2.998 2.944 0.0258 -0.1502 -0.2633 33276TIP3 H154451 10.152 2.923 2.948 1.6604 -1.5202 -0.6070 33276TIP3 H254452 10.274 2.974 2.876 -0.5075 2.3889 -1.7686 33277TIP3 OH254453 9.025 3.530 1.435 0.2974 -0.9515 0.0097 33277TIP3 H154454 9.093 3.581 1.478 0.6804 -0.8269 -0.7235 33277TIP3 H254455 8.956 3.522 1.500 0.1779 0.6084 0.1182 33278TIP3 OH254456 7.102 1.829 2.548 -0.1330 -0.2850 -0.6857 33278TIP3 H154457 7.135 1.851 2.635 -0.9921 -1.7825 0.0620 33278TIP3 H254458 7.142 1.745 2.527 -0.3085 -0.1697 -1.5468 33279TIP3 OH254459 7.586 4.066 2.274 0.0675 -0.2026 -0.0874 33279TIP3 H154460 7.649 3.995 2.284 1.4554 1.1727 1.3908 33279TIP3 H254461 7.605 4.102 2.187 -0.4880 -1.4397 -0.7485 33280TIP3 OH254462 1.298 11.110 3.266 -0.2636 -0.3888 -0.5457 33280TIP3 H154463 1.319 11.152 3.350 0.5583 -1.3031 -0.2660 33280TIP3 H254464 1.374 11.055 3.248 -0.8097 -0.8576 -1.4763 33281TIP3 OH254465 8.391 8.600 3.455 0.0698 0.1641 -0.2847 33281TIP3 H154466 8.340 8.566 3.381 -0.3724 1.6355 -0.6870 33281TIP3 H254467 8.329 8.601 3.528 0.2082 -0.3107 -0.1619 33282TIP3 OH254468 9.175 10.204 1.883 0.3102 -0.1933 0.2377 33282TIP3 H154469 9.144 10.181 1.970 0.2451 -1.0373 0.0081 33282TIP3 H254470 9.105 10.257 1.846 -0.1563 -0.7432 0.3101 33283TIP3 OH254471 8.754 11.104 2.648 0.6713 -0.5138 -1.3099 33283TIP3 H154472 8.756 11.037 2.716 -1.7274 0.8022 0.2136 33283TIP3 H254473 8.720 11.058 2.571 0.3366 -1.3540 -0.6835 33284TIP3 OH254474 0.886 5.185 1.707 0.4796 -0.3151 -0.2574 33284TIP3 H154475 0.847 5.261 1.665 -0.6300 -0.2600 0.8152 33284TIP3 H254476 0.914 5.129 1.635 0.2137 0.5564 -1.0560 33285TIP3 OH254477 1.583 3.774 0.291 0.2793 -0.1231 0.1817 33285TIP3 H154478 1.563 3.868 0.296 -0.4506 -0.3351 2.6384 33285TIP3 H254479 1.514 3.732 0.342 -0.1667 -2.1873 -1.9567 33286TIP3 OH254480 3.870 4.017 0.857 -0.2213 -0.8353 0.3985 33286TIP3 H154481 3.925 4.095 0.851 -0.1779 -0.9083 -0.3503 33286TIP3 H254482 3.931 3.944 0.841 -0.1366 -1.0752 1.7528 33287TIP3 OH254483 9.533 11.426 4.118 -0.6843 0.0740 0.0117 33287TIP3 H154484 9.471 11.367 4.161 -1.8830 0.5574 -0.9720 33287TIP3 H254485 9.600 11.444 4.184 -0.9781 -1.3712 0.7349 33288TIP3 OH254486 7.874 6.953 0.954 0.6135 -0.0617 0.0903 33288TIP3 H154487 7.807 7.013 0.923 0.6078 0.2236 0.6479 33288TIP3 H254488 7.956 6.990 0.922 0.5392 -0.2633 -0.3548 33289TIP3 OH254489 5.968 1.498 0.567 0.2724 -0.0101 0.0024 33289TIP3 H154490 6.038 1.467 0.510 -1.2095 -1.6101 -1.0448 33289TIP3 H254491 6.007 1.497 0.655 1.2687 -1.8912 -0.4108 33290TIP3 OH254492 5.423 3.849 19.308 0.0002 0.2310 -0.5853 33290TIP3 H154493 5.386 3.884 19.389 1.0270 1.4515 -0.6157 33290TIP3 H254494 5.347 3.838 19.250 -0.7330 -0.5953 0.5026 33291TIP3 OH254495 4.752 10.892 2.195 -0.4930 -0.0648 -0.0053 33291TIP3 H154496 4.817 10.866 2.260 0.8911 0.2750 -1.1866 33291TIP3 H254497 4.773 10.984 2.176 -1.1961 -0.0082 -0.5530 33292TIP3 OH254498 8.148 6.704 22.514 0.1067 -0.6537 -0.3605 33292TIP3 H154499 8.096 6.623 22.515 -1.4895 0.3209 0.9841 33292TIP3 H254500 8.123 6.748 22.432 -1.2238 -0.2112 0.2567 33293TIP3 OH254501 3.369 6.341 1.365 0.0436 0.0472 0.0193 33293TIP3 H154502 3.347 6.413 1.305 1.1803 2.2398 2.0602 33293TIP3 H254503 3.296 6.280 1.356 -1.2695 1.7062 -1.4419 33294TIP3 OH254504 4.668 8.344 19.839 0.5035 0.1735 0.1671 33294TIP3 H154505 4.753 8.317 19.874 0.8407 0.3951 -0.4769 33294TIP3 H254506 4.686 8.423 19.789 0.4390 -1.3414 -2.4371 33295TIP3 OH254507 4.942 2.044 1.192 -0.2544 -0.1016 0.6602 33295TIP3 H154508 4.988 1.962 1.208 -2.7027 -1.7582 -0.1773 33295TIP3 H254509 4.947 2.057 1.097 -2.3417 -0.9674 0.3591 33296TIP3 OH254510 1.628 7.600 19.341 -0.1207 -0.5706 -0.1532 33296TIP3 H154511 1.607 7.632 19.253 -2.5087 0.9145 0.8586 33296TIP3 H254512 1.681 7.670 19.379 -0.1962 -0.6062 0.0197 33297TIP3 OH254513 9.311 4.580 0.899 -0.2777 0.4606 -0.3276 33297TIP3 H154514 9.376 4.511 0.884 -0.1676 0.2932 0.8118 33297TIP3 H254515 9.239 4.559 0.839 -0.7167 -1.3044 0.7330 33298TIP3 OH254516 6.574 10.815 2.225 -0.3588 -0.7503 -0.2716 33298TIP3 H154517 6.551 10.770 2.306 0.1091 -0.4861 0.0132 33298TIP3 H254518 6.665 10.789 2.208 0.4046 1.1326 0.6433 33299TIP3 OH254519 9.923 3.391 20.458 -0.0634 0.7495 -0.1116 33299TIP3 H154520 9.922 3.443 20.377 -0.1172 0.2762 -0.4133 33299TIP3 H254521 10.005 3.341 20.452 1.1211 2.3979 1.1966 33300TIP3 OH254522 2.681 6.605 0.274 -0.1114 0.4225 -0.6201 33300TIP3 H154523 2.643 6.566 0.354 -1.1107 0.7702 -0.9109 33300TIP3 H254524 2.610 6.601 0.210 0.6647 0.2064 -1.4850 33301TIP3 OH254525 4.863 8.733 20.544 0.0487 -0.4562 -0.1640 33301TIP3 H154526 4.894 8.820 20.518 0.6296 0.3408 2.8480 33301TIP3 H254527 4.925 8.673 20.502 -0.3191 0.5029 -2.2516 33302TIP3 OH254528 3.301 2.102 3.517 -0.2694 0.3238 -0.6273 33302TIP3 H154529 3.292 2.098 3.612 0.3426 -3.5745 -0.5363 33302TIP3 H254530 3.386 2.061 3.499 0.0158 1.7150 -2.8723 33303TIP3 OH254531 1.361 8.397 1.949 -0.0463 0.4022 -0.1041 33303TIP3 H154532 1.437 8.414 2.004 0.2470 0.9828 -0.6733 33303TIP3 H254533 1.385 8.322 1.895 -0.5770 -0.5774 0.9948 33304TIP3 OH254534 8.986 0.222 22.348 0.1391 0.1049 -0.2851 33304TIP3 H154535 9.053 0.202 22.414 0.7288 -1.9183 -1.4079 33304TIP3 H254536 8.903 0.204 22.392 0.5732 -2.8999 -0.4905 33305TIP3 OH254537 3.305 2.412 1.590 -0.1969 -0.1218 -0.0245 33305TIP3 H154538 3.238 2.401 1.657 0.2250 -0.8262 0.2999 33305TIP3 H254539 3.341 2.499 1.606 -1.1020 0.3105 -0.2748 33306TIP3 OH254540 1.834 3.977 20.776 -0.2047 -0.3241 0.2179 33306TIP3 H154541 1.810 3.918 20.847 -0.9587 -0.6513 -0.2862 33306TIP3 H254542 1.758 3.975 20.717 0.3415 0.0480 -0.5144 33307TIP3 OH254543 1.099 8.543 20.581 0.1337 -0.2467 0.2288 33307TIP3 H154544 1.037 8.616 20.589 -1.1829 -1.4683 1.5916 33307TIP3 H254545 1.139 8.556 20.495 0.8202 2.7178 0.8580 33308TIP3 OH254546 5.133 1.975 4.050 -0.0620 0.6952 0.1935 33308TIP3 H154547 5.160 1.953 4.139 -1.1298 -1.6525 0.0239 33308TIP3 H254548 5.206 1.946 3.995 0.2385 1.3625 0.2342 33309TIP3 OH254549 1.755 7.848 1.153 0.4083 0.7425 0.1353 33309TIP3 H154550 1.723 7.853 1.243 0.1922 -2.1894 0.2955 33309TIP3 H254551 1.851 7.846 1.162 0.5370 3.0498 0.0456 33310TIP3 OH254552 11.092 1.759 0.381 0.6561 -0.1108 0.2011 33310TIP3 H154553 11.131 1.837 0.342 -0.4332 0.1384 -0.4410 33310TIP3 H254554 11.032 1.793 0.448 -1.5789 -0.1853 -1.6129 33311TIP3 OH254555 5.409 11.192 1.085 0.0551 -0.0072 -1.2409 33311TIP3 H154556 5.451 11.233 1.160 1.8870 -1.9088 -1.1482 33311TIP3 H254557 5.420 11.255 1.014 -3.2464 2.6467 0.2883 33312TIP3 OH254558 7.684 0.068 22.211 0.8779 0.1072 0.2899 33312TIP3 H154559 7.618 0.033 22.271 -0.1354 -0.6301 -1.1866 33312TIP3 H254560 7.661 0.160 22.202 0.1983 -0.0763 0.0235 33313TIP3 OH254561 2.739 8.004 20.842 -0.5881 -0.1672 0.1694 33313TIP3 H154562 2.669 7.940 20.855 0.6670 -1.7248 -0.3949 33313TIP3 H254563 2.811 7.972 20.896 -0.2416 1.3364 0.6470 33314TIP3 OH254564 6.112 2.079 2.701 -0.6122 -0.3102 -0.3846 33314TIP3 H154565 6.103 2.174 2.694 -0.0822 -0.3104 -1.1976 33314TIP3 H254566 6.028 2.049 2.735 -0.1694 0.6188 1.7084 33315TIP3 OH254567 2.536 3.523 0.337 0.3555 -0.2995 -0.3625 33315TIP3 H154568 2.509 3.431 0.327 0.1960 -0.3729 0.6546 33315TIP3 H254569 2.582 3.543 0.256 -0.1232 -1.1021 -0.8485 33316TIP3 OH254570 3.039 10.908 21.781 -0.1526 -0.2536 -0.0802 33316TIP3 H154571 3.057 10.824 21.739 3.0577 1.0324 -1.6282 33316TIP3 H254572 3.064 10.894 21.873 0.2958 -1.0194 -0.3078 33317TIP3 OH254573 3.086 1.409 19.415 -0.3544 0.1051 -0.2095 33317TIP3 H154574 3.046 1.323 19.429 -2.4063 0.9512 -0.4755 33317TIP3 H254575 3.027 1.470 19.460 2.2533 1.2205 1.9888 33318TIP3 OH254576 1.837 6.620 0.891 -0.3889 -0.1295 -0.0226 33318TIP3 H154577 1.838 6.690 0.826 0.9969 -1.0014 -0.9917 33318TIP3 H254578 1.755 6.574 0.874 0.3887 -0.9505 -1.8902 33319TIP3 OH254579 2.607 5.429 22.406 -0.6352 0.1905 0.6984 33319TIP3 H154580 2.519 5.424 22.441 -0.6789 2.4553 1.0365 33319TIP3 H254581 2.651 5.352 22.442 -2.0244 -0.1295 1.8012 33320TIP3 OH254582 5.623 0.095 0.432 -0.2810 -0.0385 0.3093 33320TIP3 H154583 5.568 0.108 0.354 0.4862 0.5760 -0.1359 33320TIP3 H254584 5.561 0.065 0.499 -1.1694 0.6279 -0.1832 33321TIP3 OH254585 2.866 8.095 3.772 0.2079 -0.2985 -0.1619 33321TIP3 H154586 2.935 8.029 3.778 1.6936 1.2767 1.0220 33321TIP3 H254587 2.786 8.048 3.794 1.0756 -1.8966 -0.2536 33322TIP3 OH254588 10.346 10.200 3.049 -0.5070 -0.1064 -0.3561 33322TIP3 H154589 10.391 10.174 3.130 -2.7902 0.3158 1.1567 33322TIP3 H254590 10.253 10.188 3.069 -1.2080 1.2273 -2.5037 33323TIP3 OH254591 3.116 5.679 20.145 -0.1980 -0.0339 -0.1520 33323TIP3 H154592 3.063 5.715 20.216 0.2150 -0.9483 0.6380 33323TIP3 H254593 3.206 5.700 20.169 -0.0396 -0.5235 -0.3031 33324TIP3 OH254594 5.594 5.995 1.933 0.1638 0.0256 0.0992 33324TIP3 H154595 5.676 6.031 1.967 -0.2353 0.8713 0.1890 33324TIP3 H254596 5.554 5.953 2.009 0.7984 -0.9515 -0.0869 33325TIP3 OH254597 2.188 5.084 20.653 0.3008 0.0904 0.2376 33325TIP3 H154598 2.131 5.159 20.671 -0.1907 -0.3911 0.7342 33325TIP3 H254599 2.149 5.041 20.577 0.2271 -0.0156 0.3362 33326TIP3 OH254600 8.809 2.782 1.340 -0.3080 0.4004 0.4723 33326TIP3 H154601 8.892 2.824 1.359 -0.6112 0.7061 1.1262 33326TIP3 H254602 8.762 2.780 1.423 -0.5354 -0.7080 0.3410 33327TIP3 OH254603 7.220 9.590 1.938 0.4643 0.0887 0.1347 33327TIP3 H154604 7.232 9.663 1.877 1.5811 -0.1442 0.0460 33327TIP3 H254605 7.204 9.631 2.023 -2.3277 0.4335 -0.4589 33328TIP3 OH254606 8.712 2.742 21.666 -0.4801 -0.0926 0.7188 33328TIP3 H154607 8.655 2.765 21.593 2.3215 0.7531 -1.3806 33328TIP3 H254608 8.751 2.824 21.694 -0.4249 -0.6070 2.2480 33329TIP3 OH254609 10.627 0.019 3.677 0.0736 0.2998 -0.3195 33329TIP3 H154610 10.648 0.102 3.720 2.5141 -0.1416 -0.5467 33329TIP3 H254611 10.708 -0.007 3.634 -1.7857 -0.0777 -3.9522 33330TIP3 OH254612 8.089 4.633 2.178 -0.6356 -0.3146 -0.0395 33330TIP3 H154613 8.154 4.609 2.112 0.1346 0.4131 0.4221 33330TIP3 H254614 8.121 4.716 2.214 -0.3688 -1.2663 2.0967 33331TIP3 OH254615 6.212 2.937 3.846 -0.0861 -0.2120 0.0842 33331TIP3 H154616 6.136 2.885 3.818 0.1928 -0.6062 0.0520 33331TIP3 H254617 6.250 2.887 3.918 1.1828 -0.9489 -1.0522 33332TIP3 OH254618 5.472 11.118 0.186 0.6137 0.1651 0.1033 33332TIP3 H154619 5.427 11.196 0.154 0.7031 -0.0975 -0.6844 33332TIP3 H254620 5.483 11.133 0.280 0.3330 0.9471 0.0145 33333TIP3 OH254621 9.966 1.834 20.288 -0.5786 -0.6567 0.2500 33333TIP3 H154622 9.892 1.774 20.295 -0.2792 -1.2616 -1.3633 33333TIP3 H254623 9.937 1.913 20.334 -2.3802 -0.7502 -0.6527 33334TIP3 OH254624 6.105 10.047 3.374 0.0209 0.1365 0.4156 33334TIP3 H154625 6.087 10.071 3.465 0.7243 0.1930 0.5411 33334TIP3 H254626 6.082 9.954 3.369 3.1815 -0.8296 1.5669 33335TIP3 OH254627 8.972 8.522 20.740 0.4255 0.1519 0.3212 33335TIP3 H154628 9.013 8.591 20.688 -0.0272 -0.3960 -0.7701 33335TIP3 H254629 9.014 8.441 20.711 0.8366 -0.0715 1.4786 33336TIP3 OH254630 5.678 11.325 22.324 0.2548 0.4234 0.2752 33336TIP3 H154631 5.688 11.307 22.418 -0.7348 -1.4927 0.0776 33336TIP3 H254632 5.592 11.288 22.302 -0.8762 3.4343 -0.8303 33337TIP3 OH254633 7.953 2.720 4.258 -0.4428 0.1578 -0.4040 33337TIP3 H154634 8.017 2.775 4.303 -1.1554 1.9214 -1.4107 33337TIP3 H254635 8.005 2.661 4.204 0.3488 0.7470 -0.2902 33338TIP3 OH254636 9.415 10.314 21.922 0.6595 0.6280 0.1558 33338TIP3 H154637 9.403 10.284 21.832 0.1237 2.7363 -0.5353 33338TIP3 H254638 9.346 10.269 21.972 1.1798 -0.8195 -0.3821 33339TIP3 OH254639 1.519 10.914 3.190 -0.1238 -0.3168 -0.0189 33339TIP3 H154640 1.536 10.858 3.265 -0.7032 -0.7128 -0.1741 33339TIP3 H254641 1.590 10.978 3.191 -0.2409 -0.1876 0.9921 33340TIP3 OH254642 10.633 7.002 22.339 0.0546 0.2235 -0.1310 33340TIP3 H154643 10.624 7.070 22.272 1.7494 0.3707 -0.2468 33340TIP3 H254644 10.678 7.045 22.411 -2.6292 0.3540 1.6280 33341TIP3 OH254645 3.975 8.735 19.848 -0.0693 -0.3002 -0.7809 33341TIP3 H154646 3.895 8.773 19.884 1.1767 -0.1389 2.1303 33341TIP3 H254647 4.028 8.810 19.823 -0.0210 -0.3267 -0.7576 33342TIP3 OH254648 9.601 3.820 18.824 0.2629 0.1430 -0.8453 33342TIP3 H154649 9.520 3.844 18.779 -0.3698 -0.1834 0.0974 33342TIP3 H254650 9.670 3.864 18.773 -0.7638 3.3148 0.2829 33343TIP3 OH254651 9.093 5.015 4.443 -0.6291 -0.0211 0.7591 33343TIP3 H154652 9.035 5.007 4.518 -2.3222 -1.5042 -0.6045 33343TIP3 H254653 9.080 5.105 4.412 -1.6278 -0.0987 0.9212 33344TIP3 OH254654 6.721 9.235 3.377 0.1167 -0.5027 0.5088 33344TIP3 H154655 6.695 9.188 3.298 -0.5743 1.0507 -0.2104 33344TIP3 H254656 6.659 9.306 3.385 1.9542 1.1633 0.7683 33345TIP3 OH254657 1.438 9.466 2.895 -0.4986 -0.2509 -0.0732 33345TIP3 H154658 1.460 9.375 2.918 0.0200 -0.1975 -0.3345 33345TIP3 H254659 1.401 9.461 2.808 -0.8987 -0.2643 0.0980 33346TIP3 OH254660 8.059 11.513 19.228 -0.1801 0.1720 0.0892 33346TIP3 H154661 8.030 11.569 19.156 -1.4107 -0.6884 -0.1044 33346TIP3 H254662 7.987 11.515 19.291 -0.7871 -2.0832 -0.4534 33347TIP3 OH254663 2.838 3.164 22.151 -0.3969 0.6188 -0.4887 33347TIP3 H154664 2.808 3.253 22.129 -1.1598 0.6527 0.6357 33347TIP3 H254665 2.759 3.118 22.179 0.0577 -0.3193 -0.7006 33348TIP3 OH254666 0.363 7.705 2.553 0.2889 -0.1407 0.2750 33348TIP3 H154667 0.370 7.723 2.459 -0.3145 -1.2713 -0.0035 33348TIP3 H254668 0.386 7.613 2.562 -0.1857 -0.1902 1.1611 33349TIP3 OH254669 7.688 3.625 21.039 0.8311 -0.2273 0.3719 33349TIP3 H154670 7.682 3.552 21.101 1.3410 0.4644 1.2548 33349TIP3 H254671 7.709 3.583 20.955 -2.8717 -1.5189 -0.1140 33350TIP3 OH254672 0.641 1.101 22.473 0.4657 -0.3023 0.1611 33350TIP3 H154673 0.631 1.008 22.494 1.0543 -0.7134 -1.2831 33350TIP3 H254674 0.733 1.112 22.452 -0.1372 -0.1305 -2.8597 33351TIP3 OH254675 0.546 2.601 3.918 0.3634 -0.0935 0.1362 33351TIP3 H154676 0.566 2.524 3.865 0.9845 -2.9004 4.0047 33351TIP3 H254677 0.457 2.626 3.892 0.2723 -1.8915 -1.4932 33352TIP3 OH254678 10.744 8.180 21.542 0.0808 -0.0760 -0.3322 33352TIP3 H154679 10.763 8.175 21.448 0.7876 -2.1518 -0.1216 33352TIP3 H254680 10.663 8.130 21.552 0.4043 -0.4874 0.2512 33353TIP3 OH254681 10.277 10.579 1.171 0.6806 0.1281 -0.1451 33353TIP3 H154682 10.310 10.555 1.084 1.6829 1.4582 -0.1599 33353TIP3 H254683 10.261 10.495 1.214 -0.1008 -0.5593 -1.7013 33354TIP3 OH254684 1.518 5.545 21.509 0.3616 0.2928 0.4283 33354TIP3 H154685 1.484 5.625 21.549 1.2355 0.2786 1.2153 33354TIP3 H254686 1.537 5.570 21.418 0.9193 1.0639 0.7549 33355TIP3 OH254687 10.552 5.570 1.973 0.3521 0.5292 -0.3595 33355TIP3 H154688 10.581 5.618 1.895 2.3813 -1.4971 -0.9679 33355TIP3 H254689 10.553 5.478 1.946 0.0199 -0.1488 1.7604 33356TIP3 OH254690 1.781 7.794 19.467 -0.3248 0.2840 -0.2141 33356TIP3 H154691 1.744 7.781 19.555 1.0635 1.2562 0.5541 33356TIP3 H254692 1.868 7.830 19.483 0.7345 -1.3322 -1.9781 33357TIP3 OH254693 8.716 3.497 1.371 -0.3392 -0.2677 0.2167 33357TIP3 H154694 8.708 3.498 1.467 -1.3847 -2.0994 0.1877 33357TIP3 H254695 8.793 3.550 1.353 0.8743 -1.2482 2.1996 33358TIP3 OH254696 9.745 0.399 3.865 -0.0912 0.0984 -0.1039 33358TIP3 H154697 9.789 0.470 3.912 0.3427 1.1400 -2.0082 33358TIP3 H254698 9.813 0.332 3.856 0.2166 0.4480 -0.4128 33359TIP3 OH254699 10.682 8.801 0.082 -0.4640 -0.2171 -0.3369 33359TIP3 H154700 10.753 8.834 0.028 -2.2955 0.5019 -2.4425 33359TIP3 H254701 10.707 8.826 0.171 3.3284 -2.6425 -0.4993 33360TIP3 OH254702 0.068 3.335 21.840 0.7676 0.0736 0.1659 33360TIP3 H154703 -0.003 3.287 21.798 -0.4660 0.8953 1.2203 33360TIP3 H254704 0.148 3.295 21.806 -0.1648 -0.2467 -1.7952 33361TIP3 OH254705 1.365 5.671 2.289 -0.2136 -0.6988 0.2884 33361TIP3 H154706 1.302 5.617 2.337 -0.3076 0.7038 1.8224 33361TIP3 H254707 1.313 5.744 2.255 0.2438 -0.5712 -0.1465 33362TIP3 OH254708 10.868 8.142 0.727 0.0754 -0.5509 0.0449 33362TIP3 H154709 10.797 8.115 0.786 -0.3833 0.2422 -0.1263 33362TIP3 H254710 10.940 8.166 0.786 0.3332 -1.6547 0.2112 33363TIP3 OH254711 4.134 2.455 0.721 0.4116 0.4704 0.1562 33363TIP3 H154712 4.092 2.503 0.650 0.8449 2.0672 0.9391 33363TIP3 H254713 4.061 2.427 0.777 0.0531 -0.9868 -0.9978 33364TIP3 OH254714 2.089 5.952 3.567 -0.1880 0.5459 0.2827 33364TIP3 H154715 1.997 5.967 3.546 -0.0045 1.3372 -0.0030 33364TIP3 H254716 2.135 5.967 3.485 0.0663 -1.4259 0.0185 33365TIP3 OH254717 9.216 10.049 20.351 0.1228 -0.3983 -0.6372 33365TIP3 H154718 9.203 10.142 20.330 -1.7368 -0.7716 -1.3844 33365TIP3 H254719 9.189 10.003 20.271 -2.6576 -1.6955 0.9250 33366TIP3 OH254720 6.249 10.768 2.685 -0.1124 -0.1745 -0.0424 33366TIP3 H154721 6.253 10.685 2.732 -2.4284 -0.4680 -0.2677 33366TIP3 H254722 6.289 10.832 2.744 -0.6178 -0.9998 1.2082 33367TIP3 OH254723 11.013 2.332 0.145 0.7579 -0.2230 0.3828 33367TIP3 H154724 11.064 2.403 0.182 -0.6886 2.2228 -1.9637 33367TIP3 H254725 10.933 2.330 0.197 0.6910 0.0579 0.2909 33368TIP3 OH254726 10.090 1.624 20.512 -0.2555 -0.4579 -0.6222 33368TIP3 H154727 10.177 1.606 20.548 -0.8812 -0.8303 0.7724 33368TIP3 H254728 10.095 1.593 20.422 1.2363 0.0991 -0.7698 33369TIP3 OH254729 9.576 0.549 20.345 -0.1018 0.7752 -0.0446 33369TIP3 H154730 9.511 0.511 20.404 -0.4946 -0.3223 -1.1343 33369TIP3 H254731 9.527 0.610 20.291 -0.0889 0.4965 -0.3758 33370TIP3 OH254732 1.416 4.205 1.907 0.1624 -0.0544 -0.0463 33370TIP3 H154733 1.463 4.204 1.991 -0.3049 0.2545 0.2199 33370TIP3 H254734 1.477 4.162 1.846 1.9240 2.6302 -0.3346 33371TIP3 OH254735 3.271 0.167 20.483 0.2515 -0.3608 -0.0605 33371TIP3 H154736 3.189 0.195 20.524 0.9426 0.5898 0.7253 33371TIP3 H254737 3.244 0.107 20.414 -1.1207 0.1321 0.0160 33372TIP3 OH254738 10.802 0.037 2.814 -0.1424 -0.4546 0.3397 33372TIP3 H154739 10.856 0.077 2.882 -0.0585 -0.5126 0.3066 33372TIP3 H254740 10.764 -0.040 2.856 -0.1647 -0.4386 0.3491 33373TIP3 OH254741 4.680 5.141 4.088 0.9291 0.1362 -0.2927 33373TIP3 H154742 4.764 5.095 4.096 0.3293 -0.9015 0.4221 33373TIP3 H254743 4.670 5.186 4.172 0.9033 0.5043 -0.4921 33374TIP3 OH254744 3.026 3.976 4.277 0.4308 -0.5059 -0.0801 33374TIP3 H154745 2.974 3.927 4.212 -0.0189 -0.1116 -0.0189 33374TIP3 H254746 3.032 3.917 4.352 -0.6394 -0.2372 0.2331 33375TIP3 OH254747 2.925 8.194 0.500 -0.6296 -0.3432 0.1202 33375TIP3 H154748 3.016 8.224 0.502 -0.8204 0.2353 0.6046 33375TIP3 H254749 2.889 8.222 0.585 -1.8251 1.2271 -0.8517 33376TIP3 OH254750 6.122 3.078 2.227 0.0529 -0.1923 0.1137 33376TIP3 H154751 6.178 3.122 2.291 0.7238 -1.2543 0.2896 33376TIP3 H254752 6.159 3.103 2.142 -0.3665 0.6036 0.1583 33377TIP3 OH254753 6.517 4.643 4.491 0.3999 -0.5055 0.1411 33377TIP3 H154754 6.451 4.645 4.560 -0.4449 -2.0138 -0.5666 33377TIP3 H254755 6.583 4.582 4.522 -0.7400 -2.3908 -0.9697 33378TIP3 OH254756 9.150 1.668 1.724 0.2751 -0.4615 0.0001 33378TIP3 H154757 9.194 1.587 1.746 1.4273 0.2407 0.3514 33378TIP3 H254758 9.184 1.692 1.637 0.1619 -0.2048 0.0233 33379TIP3 OH254759 9.115 7.160 0.920 -0.4646 -0.3555 0.3574 33379TIP3 H154760 9.150 7.125 0.838 -1.2007 0.6493 -0.4087 33379TIP3 H254761 9.188 7.153 0.981 -0.0610 -1.6100 -0.2258 33380TIP3 OH254762 6.034 6.246 2.171 0.4964 0.4880 -0.4836 33380TIP3 H154763 6.052 6.340 2.173 2.4370 0.1629 1.2657 33380TIP3 H254764 6.103 6.209 2.116 1.8553 -0.1936 1.5541 33381TIP3 OH254765 10.772 9.925 20.583 0.0500 -0.2495 0.0457 33381TIP3 H154766 10.752 9.873 20.505 0.6398 0.1117 -0.3543 33381TIP3 H254767 10.792 10.012 20.549 -1.6534 0.4704 0.7562 33382TIP3 OH254768 3.238 5.837 20.452 -0.5499 -0.7179 -0.0633 33382TIP3 H154769 3.177 5.803 20.518 -0.7978 0.0734 0.1250 33382TIP3 H254770 3.317 5.784 20.462 -0.6938 -0.8005 0.6713 33383TIP3 OH254771 6.169 1.408 19.235 0.8287 -0.3422 -0.2626 33383TIP3 H154772 6.138 1.381 19.321 0.9202 -0.7179 -0.3451 33383TIP3 H254773 6.139 1.339 19.176 0.8477 -0.1355 -0.5155 33384TIP3 OH254774 4.677 5.396 19.723 0.0411 0.1950 0.0891 33384TIP3 H154775 4.666 5.361 19.635 0.4411 0.5798 -0.1218 33384TIP3 H254776 4.687 5.319 19.779 0.1902 -0.0442 -0.2627 33385TIP3 OH254777 0.798 6.007 1.016 -0.3645 0.1898 0.0943 33385TIP3 H154778 0.808 5.981 1.107 1.4307 1.1113 0.1961 33385TIP3 H254779 0.884 6.038 0.990 -0.6905 -0.5672 -2.0976 33386TIP3 OH254780 6.603 4.806 22.448 0.6290 -0.9308 0.8467 33386TIP3 H154781 6.691 4.817 22.485 0.3841 -2.2176 1.8533 33386TIP3 H254782 6.613 4.739 22.381 0.6524 -0.1212 0.0162 33387TIP3 OH254783 11.368 6.937 1.628 0.8950 0.1513 0.3671 33387TIP3 H154784 11.336 6.993 1.557 1.5153 0.3928 0.2682 33387TIP3 H254785 11.291 6.889 1.657 0.8565 -0.9068 -1.3322 33388TIP3 OH254786 3.367 8.527 20.543 -0.1023 0.0428 0.7267 33388TIP3 H154787 3.368 8.619 20.571 3.3216 0.7996 -1.2761 33388TIP3 H254788 3.459 8.508 20.521 -0.7770 -3.7245 0.5185 33389TIP3 OH254789 1.950 6.679 1.736 -0.1698 0.5641 -0.3762 33389TIP3 H154790 1.948 6.717 1.824 0.9652 0.4421 -0.2835 33389TIP3 H254791 1.992 6.746 1.682 0.9640 -0.1628 -0.4084 33390TIP3 OH254792 9.024 4.396 22.140 -0.0293 -0.5379 0.9347 33390TIP3 H154793 9.036 4.322 22.081 -0.3941 -0.1355 0.3427 33390TIP3 H254794 8.933 4.389 22.169 0.0410 -0.5281 1.1546 33391TIP3 OH254795 4.618 4.794 4.459 0.2061 0.3713 0.1841 33391TIP3 H154796 4.546 4.774 4.519 1.0346 -0.7244 0.8670 33391TIP3 H254797 4.682 4.724 4.475 1.2656 1.1171 -0.6521 33392TIP3 OH254798 10.640 0.081 4.064 0.4719 -0.7161 0.2135 33392TIP3 H154799 10.705 0.133 4.017 -0.1781 -1.2334 -1.3083 33392TIP3 H254800 10.635 -0.001 4.015 -3.3961 0.3316 -1.4990 33393TIP3 OH254801 0.945 5.096 0.082 0.0029 -0.0049 0.3631 33393TIP3 H154802 0.954 5.013 0.036 0.7433 -0.4804 1.3275 33393TIP3 H254803 1.018 5.098 0.144 -0.3916 1.0550 0.8339 33394TIP3 OH254804 8.123 7.935 2.078 -0.2549 0.0623 0.6601 33394TIP3 H154805 8.054 7.898 2.022 -0.0794 -0.1457 0.5810 33394TIP3 H254806 8.189 7.966 2.017 -0.9727 1.6887 0.6577 33395TIP3 OH254807 3.801 6.537 0.998 -0.1161 0.6513 -0.2133 33395TIP3 H154808 3.767 6.453 0.967 -0.0374 0.5255 0.0340 33395TIP3 H254809 3.770 6.601 0.934 -0.0899 0.4200 -0.4590 33396TIP3 OH254810 2.610 8.343 3.029 0.5918 -0.1220 0.9159 33396TIP3 H154811 2.628 8.351 2.935 2.4876 0.0336 1.2393 33396TIP3 H254812 2.666 8.410 3.069 1.3590 -1.5412 2.2850 33397TIP3 OH254813 3.624 3.697 4.303 -0.1601 0.0444 0.0858 33397TIP3 H154814 3.647 3.672 4.214 -1.7336 -0.6111 -0.1751 33397TIP3 H254815 3.701 3.676 4.355 -0.0936 -1.9427 -0.7282 33398TIP3 OH254816 3.038 1.821 2.436 0.4514 0.6632 0.3175 33398TIP3 H154817 3.096 1.897 2.431 0.8015 0.3463 -0.6526 33398TIP3 H254818 3.081 1.755 2.382 -1.0187 0.5672 -0.7803 33399TIP3 OH254819 3.698 4.648 20.786 0.4383 0.2932 0.3099 33399TIP3 H154820 3.790 4.635 20.811 0.3144 -0.3426 0.4671 33399TIP3 H254821 3.696 4.735 20.746 0.7362 1.1702 2.0959 33400TIP3 OH254822 5.546 2.312 21.918 0.2234 -0.1260 0.0499 33400TIP3 H154823 5.521 2.291 22.008 -0.3111 0.8753 0.1460 33400TIP3 H254824 5.502 2.394 21.899 2.0204 0.8003 -0.4023 33401TIP3 OH254825 6.861 2.813 2.805 -0.5090 -0.7904 0.3960 33401TIP3 H154826 6.874 2.744 2.740 -0.9232 0.5641 -1.2076 33401TIP3 H254827 6.910 2.887 2.772 -1.7479 0.3357 0.9728 33402TIP3 OH254828 4.562 10.782 0.883 0.1736 -0.0689 -0.1681 33402TIP3 H154829 4.485 10.782 0.827 0.7729 -0.1212 -0.9981 33402TIP3 H254830 4.547 10.854 0.944 -0.8514 -0.5177 0.1347 33403TIP3 OH254831 7.831 2.803 0.524 0.0439 0.0603 0.1815 33403TIP3 H154832 7.840 2.757 0.607 1.1625 -0.2901 -0.1095 33403TIP3 H254833 7.900 2.766 0.469 0.5790 1.6372 -0.2718 33404TIP3 OH254834 9.297 7.629 2.794 0.2673 -0.3355 0.0483 33404TIP3 H154835 9.349 7.697 2.751 0.5401 -1.0176 -0.7397 33404TIP3 H254836 9.236 7.600 2.726 0.9521 -1.6879 -0.0143 33405TIP3 OH254837 6.799 3.502 2.359 -0.2995 -0.4472 -1.1431 33405TIP3 H154838 6.719 3.464 2.321 -0.8632 -0.4711 0.0160 33405TIP3 H254839 6.775 3.593 2.378 -0.9680 -1.0974 1.5809 33406TIP3 OH254840 2.334 8.276 1.934 -0.2371 0.3298 -0.0119 33406TIP3 H154841 2.320 8.220 1.857 0.8838 0.6563 -0.4793 33406TIP3 H254842 2.261 8.338 1.933 -1.2165 -0.7823 0.2202 33407TIP3 OH254843 9.824 3.550 2.691 -0.2578 0.6577 0.1590 33407TIP3 H154844 9.787 3.636 2.669 -0.7443 0.7530 1.2903 33407TIP3 H254845 9.750 3.490 2.682 0.0820 0.3383 -0.6237 33408TIP3 OH254846 10.068 2.250 0.960 0.1413 -0.4511 0.0637 33408TIP3 H154847 10.102 2.161 0.968 0.3512 -0.2716 1.2300 33408TIP3 H254848 10.146 2.305 0.955 0.0682 -0.1091 1.9779 33409TIP3 OH254849 10.593 7.430 21.483 0.3741 0.0313 0.3247 33409TIP3 H154850 10.627 7.479 21.408 -0.6654 -0.7935 -0.7147 33409TIP3 H254851 10.598 7.492 21.556 -0.6570 1.6304 -0.8849 33410TIP3 OH254852 1.165 5.672 19.596 0.1583 -0.4524 0.4494 33410TIP3 H154853 1.133 5.762 19.595 0.8457 -0.1943 -0.7749 33410TIP3 H254854 1.152 5.642 19.686 -0.6540 0.6561 0.7132 33411TIP3 OH254855 4.828 9.355 2.378 0.4645 -0.3589 -0.0974 33411TIP3 H154856 4.849 9.261 2.379 0.5086 -0.3486 -0.0326 33411TIP3 H254857 4.860 9.387 2.463 -3.3113 -1.0880 1.7916 33412TIP3 OH254858 5.190 6.993 4.555 -0.2601 0.2603 0.5429 33412TIP3 H154859 5.149 6.954 4.632 -0.7149 1.9170 1.1774 33412TIP3 H254860 5.117 7.016 4.497 0.1268 -2.9514 -1.5003 33413TIP3 OH254861 9.033 4.211 21.373 -0.1806 0.7499 0.4899 33413TIP3 H154862 9.102 4.257 21.324 2.1192 -1.7968 1.0804 33413TIP3 H254863 9.019 4.267 21.450 1.7625 1.0779 0.6771 33414TIP3 OH254864 2.093 8.618 19.138 0.0114 -0.1702 -0.1078 33414TIP3 H154865 2.016 8.634 19.083 0.7681 0.6912 -0.9337 33414TIP3 H254866 2.114 8.703 19.176 1.4326 -0.0545 -1.0704 33415TIP3 OH254867 9.708 10.919 2.970 -0.3348 0.3451 0.0077 33415TIP3 H154868 9.758 10.899 2.891 1.1496 -0.0551 1.0078 33415TIP3 H254869 9.662 10.838 2.990 -0.5114 0.3687 -0.2913 33416TIP3 OH254870 3.105 10.361 2.707 -0.1051 -1.2839 -0.0991 33416TIP3 H154871 3.076 10.453 2.711 1.2945 -0.8387 0.3219 33416TIP3 H254872 3.162 10.357 2.631 0.3378 -1.6464 0.2485 33417TIP3 OH254873 6.364 9.583 20.250 -0.0502 0.4613 0.7135 33417TIP3 H154874 6.290 9.522 20.254 0.6710 -0.4474 0.5423 33417TIP3 H254875 6.440 9.530 20.271 0.5697 1.3755 0.8493 33418TIP3 OH254876 6.009 5.654 4.681 0.5330 -0.7345 0.1916 33418TIP3 H154877 6.051 5.683 4.600 -3.2703 0.9848 -1.3854 33418TIP3 H254878 5.972 5.568 4.660 -0.9047 -0.0616 -0.1490 33419TIP3 OH254879 4.870 10.445 2.259 -0.7878 0.3998 -0.5557 33419TIP3 H154880 4.850 10.498 2.182 1.0074 0.8202 -0.7767 33419TIP3 H254881 4.964 10.460 2.274 -0.8887 -0.4740 1.1005 33420TIP3 OH254882 8.746 3.235 3.098 -0.1256 -0.0473 -0.0359 33420TIP3 H154883 8.698 3.299 3.045 0.2857 0.4864 0.2152 33420TIP3 H254884 8.838 3.258 3.085 0.0217 -0.5575 0.1061 33421TIP3 OH254885 0.021 7.778 20.056 -0.2984 0.1925 0.4520 33421TIP3 H154886 -0.017 7.783 19.969 0.8717 0.2340 -0.0810 33421TIP3 H254887 0.084 7.706 20.051 1.0391 1.3004 0.7402 33422TIP3 OH254888 6.980 10.613 2.559 -0.6779 0.3124 -0.4916 33422TIP3 H154889 7.021 10.528 2.540 -0.0284 0.5399 -0.1283 33422TIP3 H254890 6.887 10.598 2.545 -0.7374 -0.8488 0.9777 33423TIP3 OH254891 6.540 10.783 1.466 0.2417 0.1037 0.5086 33423TIP3 H154892 6.629 10.779 1.501 0.4424 -3.1986 -0.0283 33423TIP3 H254893 6.493 10.715 1.514 -2.1396 1.9242 0.9471 33424TIP3 OH254894 2.551 4.074 2.698 0.1701 0.0978 -0.2794 33424TIP3 H154895 2.473 4.104 2.652 -0.2017 -0.8265 -0.2724 33424TIP3 H254896 2.533 3.982 2.718 0.7598 0.2129 0.8111 33425TIP3 OH254897 8.537 6.073 20.029 0.0982 0.2809 -0.0639 33425TIP3 H154898 8.553 6.015 20.104 0.3271 0.4724 0.0380 33425TIP3 H254899 8.619 6.123 20.019 0.1346 0.1267 -0.5561 33426TIP3 OH254900 5.945 3.109 2.444 0.1781 -0.1670 -0.7968 33426TIP3 H154901 5.850 3.118 2.430 0.3058 2.0468 -0.6237 33426TIP3 H254902 5.982 3.109 2.356 0.0789 0.0036 -0.8398 33427TIP3 OH254903 1.797 7.376 21.307 0.2438 0.1463 0.5991 33427TIP3 H154904 1.818 7.282 21.305 -0.4031 0.0022 0.0034 33427TIP3 H254905 1.803 7.400 21.399 -1.1100 -0.8529 0.9928 33428TIP3 OH254906 7.085 5.311 4.351 0.0980 0.0473 -0.1457 33428TIP3 H154907 7.070 5.339 4.441 -0.4600 -0.2922 -0.1340 33428TIP3 H254908 7.176 5.282 4.350 0.8119 2.0853 -0.2134 33429TIP3 OH254909 10.519 5.319 20.586 0.1015 -0.1623 -0.0558 33429TIP3 H154910 10.506 5.411 20.560 0.1953 -0.0775 0.1911 33429TIP3 H254911 10.457 5.305 20.657 -0.2324 -0.4262 -0.3973 33430TIP3 OH254912 6.738 4.481 4.522 1.0183 0.3147 0.0967 33430TIP3 H154913 6.823 4.458 4.485 1.0991 -1.2724 1.1664 33430TIP3 H254914 6.758 4.529 4.602 0.8781 0.9980 -0.2698 33431TIP3 OH254915 1.812 7.012 0.176 0.0965 -0.3831 -0.1423 33431TIP3 H154916 1.873 7.031 0.248 -1.2331 -0.9946 1.2097 33431TIP3 H254917 1.856 6.944 0.124 0.4836 -0.9805 0.9341 33432TIP3 OH254918 9.891 7.634 20.729 -0.6325 0.7813 0.2070 33432TIP3 H154919 9.851 7.642 20.642 0.3316 0.1017 -0.3211 33432TIP3 H254920 9.960 7.569 20.717 -0.7132 0.4271 1.5764 33433TIP3 OH254921 8.392 8.949 3.667 -0.0507 -0.1401 0.2132 33433TIP3 H154922 8.480 8.982 3.682 0.0519 -0.1803 -0.2845 33433TIP3 H254923 8.346 9.021 3.623 0.2337 -0.7071 -1.0598 33434TIP3 OH254924 9.474 3.213 21.466 -0.2319 -0.8497 0.1688 33434TIP3 H154925 9.528 3.286 21.496 -0.5379 -0.4456 -0.2465 33434TIP3 H254926 9.490 3.208 21.372 -0.2902 -1.2506 0.1804 33435TIP3 OH254927 1.607 6.751 19.570 -0.4308 0.4473 0.1295 33435TIP3 H154928 1.529 6.761 19.516 -1.0562 1.8210 1.2269 33435TIP3 H254929 1.669 6.705 19.514 -1.4719 0.7431 -1.3263 33436TIP3 OH254930 8.723 1.526 2.028 -0.0150 -0.0294 -0.7980 33436TIP3 H154931 8.765 1.501 1.945 2.4228 1.8966 -0.2504 33436TIP3 H254932 8.720 1.444 2.078 1.8838 -0.5232 -1.4107 33437TIP3 OH254933 8.642 6.136 2.577 -0.2364 0.0741 0.1574 33437TIP3 H154934 8.682 6.206 2.628 0.6294 -0.9944 1.0082 33437TIP3 H254935 8.639 6.170 2.488 1.4837 0.6819 0.2787 33438TIP3 OH254936 7.150 4.203 4.836 -0.1662 -0.0289 0.1870 33438TIP3 H154937 7.061 4.211 4.802 -0.5208 -0.3773 1.0002 33438TIP3 H254938 7.201 4.264 4.783 -0.6312 -0.7205 -1.1194 33439TIP3 OH254939 10.963 1.724 21.220 -0.5692 -0.3239 0.1325 33439TIP3 H154940 10.956 1.713 21.315 -2.4201 -0.9609 -0.0313 33439TIP3 H254941 11.011 1.647 21.190 1.6927 0.7905 0.6886 33440TIP3 OH254942 9.873 1.375 22.241 -0.4187 -0.1775 -0.0129 33440TIP3 H154943 9.949 1.318 22.254 -0.4738 -0.0858 0.7131 33440TIP3 H254944 9.882 1.443 22.307 -1.3300 -0.3704 0.3303 33441TIP3 OH254945 0.609 0.613 22.418 0.2102 0.0020 0.3170 33441TIP3 H154946 0.547 0.604 22.345 -1.7542 2.0908 1.5924 33441TIP3 H254947 0.688 0.568 22.388 -1.3477 -1.3893 -2.0624 33442TIP3 OH254948 0.405 3.214 19.475 0.0033 0.2013 0.0639 33442TIP3 H154949 0.492 3.254 19.480 0.6249 -1.1311 0.5020 33442TIP3 H254950 0.414 3.132 19.524 -1.4057 -0.1311 -0.1971 33443TIP3 OH254951 6.427 5.242 21.236 0.9211 0.6877 0.2967 33443TIP3 H154952 6.377 5.176 21.283 1.7744 0.0811 0.3652 33443TIP3 H254953 6.492 5.273 21.299 1.0194 1.0406 0.0262 33444TIP3 OH254954 2.074 11.503 21.978 -0.1837 -0.1828 0.0775 33444TIP3 H154955 2.080 11.408 21.983 1.8072 -0.3492 -3.2299 33444TIP3 H254956 2.159 11.535 22.009 0.3667 0.2812 -1.8054 33445TIP3 OH254957 1.163 4.232 2.040 -0.2388 0.1350 -0.1088 33445TIP3 H154958 1.254 4.228 2.010 -0.0522 0.9058 0.3225 33445TIP3 H254959 1.128 4.312 2.001 -0.2734 0.6438 0.9252 33446TIP3 OH254960 9.829 9.521 2.710 0.9792 -0.1448 -0.5060 33446TIP3 H154961 9.763 9.470 2.662 -0.1015 1.1878 -0.4933 33446TIP3 H254962 9.868 9.578 2.644 -0.1864 1.3636 0.0574 33447TIP3 OH254963 8.826 4.112 4.137 0.7912 -0.5443 -0.1032 33447TIP3 H154964 8.865 4.032 4.170 0.9797 -0.9538 -1.2669 33447TIP3 H254965 8.889 4.145 4.073 0.9318 0.7890 0.6838 33448TIP3 OH254966 7.982 9.058 19.154 0.1291 -0.1929 -0.0420 33448TIP3 H154967 7.954 9.127 19.094 -0.9067 -0.0943 0.5400 33448TIP3 H254968 7.906 9.041 19.209 -0.7024 -3.9116 -2.0564 33449TIP3 OH254969 10.548 4.212 4.227 0.2706 0.3196 0.2494 33449TIP3 H154970 10.584 4.253 4.149 1.3793 1.4606 1.3204 33449TIP3 H254971 10.453 4.214 4.213 0.4639 0.0489 -1.2642 33450TIP3 OH254972 11.431 2.988 3.589 0.0050 0.0049 -0.4976 33450TIP3 H154973 11.391 2.997 3.675 1.8716 -2.3225 0.7199 33450TIP3 H254974 11.408 3.069 3.543 -0.6486 1.5297 2.3279 33451TIP3 OH254975 10.060 2.372 2.451 -0.2458 0.3075 0.2002 33451TIP3 H154976 9.967 2.386 2.467 -0.1869 -0.2554 1.0742 33451TIP3 H254977 10.065 2.350 2.357 -0.9947 0.2623 0.1661 33452TIP3 OH254978 11.174 3.896 3.230 -0.2460 0.3851 0.0175 33452TIP3 H154979 11.261 3.895 3.270 -0.4201 0.0193 0.3836 33452TIP3 H254980 11.168 3.814 3.182 -0.0961 0.7536 -0.6536 33453TIP3 OH254981 1.665 5.272 20.867 -0.1694 -0.3319 -0.1087 33453TIP3 H154982 1.613 5.346 20.896 1.0097 0.4556 0.0823 33453TIP3 H254983 1.750 5.284 20.909 0.7484 -0.6117 -1.7791 33454TIP3 OH254984 2.534 11.056 2.769 -0.3738 -0.3613 0.1768 33454TIP3 H154985 2.441 11.071 2.753 -0.2466 2.3595 1.4966 33454TIP3 H254986 2.577 11.089 2.690 -0.4028 0.8836 0.6741 33455TIP3 OH254987 11.055 0.610 3.016 -0.0802 0.1639 -0.0879 33455TIP3 H154988 11.109 0.544 3.059 0.5139 0.7400 0.0515 33455TIP3 H254989 10.974 0.563 2.995 0.1401 -0.4796 0.4458 33456TIP3 OH254990 1.671 8.813 19.609 -0.3235 0.6066 0.3528 33456TIP3 H154991 1.718 8.741 19.566 0.4255 1.0852 0.3479 33456TIP3 H254992 1.636 8.866 19.537 -0.1728 0.6930 0.3411 33457TIP3 OH254993 10.150 6.849 2.752 -0.7314 0.3445 0.3189 33457TIP3 H154994 10.090 6.901 2.698 1.1097 -1.4410 -3.8699 33457TIP3 H254995 10.135 6.759 2.724 2.0757 -0.4355 1.0232 33458TIP3 OH254996 3.665 5.227 0.090 -0.0669 0.1047 0.5096 33458TIP3 H154997 3.694 5.299 0.034 -0.2349 1.0946 1.6281 33458TIP3 H254998 3.681 5.259 0.179 -1.7169 -0.5514 1.0891 33459TIP3 OH254999 2.496 5.473 2.438 -0.5710 -0.0342 0.0470 33459TIP3 H155000 2.543 5.474 2.355 -1.2499 0.1714 -0.3416 33459TIP3 H255001 2.429 5.406 2.427 -0.4757 -0.2104 0.5345 33460TIP3 OH255002 5.761 11.260 21.396 -0.4587 -0.2089 -0.0541 33460TIP3 H155003 5.816 11.334 21.367 0.1094 -0.2264 0.9262 33460TIP3 H255004 5.685 11.264 21.339 -0.1519 0.7708 -0.4328 33461TIP3 OH255005 6.697 6.914 22.506 -0.0690 0.3055 -0.0462 33461TIP3 H155006 6.696 6.927 22.412 -1.6731 -1.9647 -0.4113 33461TIP3 H255007 6.727 6.824 22.519 -1.0421 0.1577 1.5250 33462TIP3 OH255008 0.867 6.868 1.441 1.0462 -0.1306 0.4310 33462TIP3 H155009 0.959 6.881 1.419 1.5961 0.7717 2.9223 33462TIP3 H255010 0.864 6.782 1.483 1.1710 0.5837 2.0038 33463TIP3 OH255011 9.617 5.634 2.263 -0.1139 0.4389 -0.3064 33463TIP3 H155012 9.664 5.679 2.333 1.3625 -1.3774 -0.0443 33463TIP3 H255013 9.657 5.547 2.260 -2.0428 -0.4629 -1.5512 33464TIP3 OH255014 3.661 5.660 18.865 -0.7953 -0.0620 -0.1802 33464TIP3 H155015 3.754 5.677 18.879 -1.0557 0.7097 0.6694 33464TIP3 H255016 3.644 5.687 18.775 -0.2360 -0.0664 -0.2868 33465TIP3 OH255017 4.050 0.916 1.510 -0.2889 0.3484 -0.3565 33465TIP3 H155018 4.050 0.896 1.416 1.2035 -1.3213 -0.0721 33465TIP3 H255019 4.141 0.903 1.537 -1.0548 -1.5142 1.7161 33466TIP3 OH255020 6.755 1.438 3.041 -0.4039 -0.6481 -0.5495 33466TIP3 H155021 6.846 1.425 3.014 -0.3383 0.8314 -1.0871 33466TIP3 H255022 6.759 1.507 3.108 -0.9404 -1.9418 0.8857 33467TIP3 OH255023 8.762 2.824 1.620 -0.1251 0.4731 0.2127 33467TIP3 H155024 8.807 2.797 1.700 0.1400 1.1448 0.2956 33467TIP3 H255025 8.788 2.915 1.607 0.0234 0.2966 -0.7772 33468TIP3 OH255026 2.385 9.752 0.142 0.0181 0.0880 -0.1089 33468TIP3 H155027 2.376 9.755 0.238 -0.2984 -1.1679 -0.0827 33468TIP3 H255028 2.295 9.753 0.110 0.1018 -0.1539 -0.3552 33469TIP3 OH255029 5.810 5.159 22.302 -0.0393 0.0824 -0.4301 33469TIP3 H155030 5.798 5.068 22.330 1.3631 -0.5747 -1.8435 33469TIP3 H255031 5.894 5.185 22.338 -0.3146 0.7592 -0.2506 33470TIP3 OH255032 4.643 10.098 3.226 0.5876 0.3657 0.2043 33470TIP3 H155033 4.727 10.095 3.180 0.1906 0.5092 -0.5572 33470TIP3 H255034 4.642 10.018 3.279 1.4033 0.6044 0.6016 33471TIP3 OH255035 4.035 1.303 1.291 0.4999 -0.2888 -0.2314 33471TIP3 H155036 4.123 1.335 1.270 0.1075 0.9895 -0.0206 33471TIP3 H255037 3.997 1.281 1.206 0.3273 1.0812 -0.5317 33472TIP3 OH255038 4.277 6.584 4.143 0.0690 -0.0520 -0.2258 33472TIP3 H155039 4.323 6.607 4.062 0.7483 0.7868 0.3849 33472TIP3 H255040 4.338 6.526 4.189 -1.1062 -2.1815 -1.1642 33473TIP3 OH255041 10.539 10.091 1.911 -0.4766 -0.6264 -0.0354 33473TIP3 H155042 10.628 10.054 1.908 -1.3621 -2.9298 -0.1512 33473TIP3 H255043 10.550 10.182 1.884 2.1987 -0.0672 2.4165 33474TIP3 OH255044 10.646 2.823 1.841 0.3691 0.7631 0.1127 33474TIP3 H155045 10.705 2.834 1.916 -0.5811 1.4170 0.7896 33474TIP3 H255046 10.575 2.767 1.875 0.9445 -0.6469 -0.8981 33475TIP3 OH255047 2.738 6.151 4.088 -0.1511 1.4684 -0.0894 33475TIP3 H155048 2.799 6.143 4.015 1.7171 -0.9720 1.5483 33475TIP3 H255049 2.671 6.085 4.071 0.5511 0.5553 0.5507 33476TIP3 OH255050 8.171 8.358 22.484 -0.1954 -0.4771 0.1068 33476TIP3 H155051 8.156 8.339 22.577 -2.5834 -2.4852 -0.5749 33476TIP3 H255052 8.121 8.291 22.438 1.5110 0.0050 -2.6764 33477TIP3 OH255053 2.689 5.245 1.703 0.0971 -0.3457 0.3306 33477TIP3 H155054 2.613 5.187 1.700 0.9233 -1.4072 -2.0568 33477TIP3 H255055 2.728 5.239 1.615 1.2985 2.3852 0.5659 33478TIP3 OH255056 2.951 5.313 2.625 0.2175 -0.2684 -0.4175 33478TIP3 H155057 2.865 5.330 2.587 0.4868 2.0985 -0.1467 33478TIP3 H255058 3.013 5.333 2.555 0.5930 0.1229 0.0145 33479TIP3 OH255059 6.101 9.396 0.537 -0.0923 0.3800 -0.8792 33479TIP3 H155060 6.022 9.360 0.578 1.1700 -0.2570 1.1147 33479TIP3 H255061 6.070 9.430 0.452 -2.1302 -1.5966 -1.0353 33480TIP3 OH255062 10.479 7.290 19.419 -0.1587 -0.0620 0.1690 33480TIP3 H155063 10.477 7.267 19.326 -0.4203 -0.4178 0.2594 33480TIP3 H255064 10.504 7.209 19.463 1.0179 0.3814 0.3316 33481TIP3 OH255065 9.607 7.264 2.667 -0.2077 0.0804 -0.1770 33481TIP3 H155066 9.654 7.262 2.750 -0.1336 1.4835 -0.1586 33481TIP3 H255067 9.515 7.253 2.690 -0.0378 -1.3469 -0.0947 33482TIP3 OH255068 4.541 7.131 4.704 0.1444 0.0722 -0.0416 33482TIP3 H155069 4.561 7.058 4.763 1.2391 -0.5443 -1.1357 33482TIP3 H255070 4.450 7.115 4.677 0.3611 -0.8964 -0.2519 33483TIP3 OH255071 1.991 4.439 0.682 -0.0820 -0.5896 -0.2221 33483TIP3 H155072 1.961 4.381 0.612 -0.6961 -0.8581 0.2489 33483TIP3 H255073 2.050 4.386 0.735 -0.7874 -0.8586 0.3150 33484TIP3 OH255074 3.087 7.420 21.069 -0.2302 -0.1590 0.3367 33484TIP3 H155075 3.002 7.453 21.039 0.9106 -0.0578 -3.3506 33484TIP3 H255076 3.093 7.332 21.031 0.7931 -0.6792 1.6420 33485TIP3 OH255077 6.034 7.467 2.247 -0.2233 -0.3896 0.2470 33485TIP3 H155078 6.089 7.543 2.228 -0.2288 -0.0069 1.6405 33485TIP3 H255079 5.984 7.492 2.325 0.1717 -2.0004 1.0705 33486TIP3 OH255080 11.036 8.772 2.103 0.5714 0.0060 -0.6709 33486TIP3 H155081 10.951 8.755 2.062 -0.2209 -1.1732 1.2952 33486TIP3 H255082 11.050 8.866 2.091 -1.0331 0.2271 -1.0287 33487TIP3 OH255083 2.910 8.941 0.022 -0.4356 -0.1020 -0.2830 33487TIP3 H155084 2.860 8.918 0.100 -1.0242 0.6941 -0.4109 33487TIP3 H255085 2.852 8.921 -0.051 -0.2950 0.1451 -0.4681 33488TIP3 OH255086 4.703 7.307 4.836 0.3362 -0.2266 -0.3778 33488TIP3 H155087 4.791 7.275 4.819 -0.0009 -0.8252 -1.0637 33488TIP3 H255088 4.648 7.260 4.773 -0.8951 -1.9978 1.8245 33489TIP3 OH255089 4.860 6.221 2.234 -0.3855 -0.0021 -0.6125 33489TIP3 H155090 4.869 6.293 2.172 -0.6795 -0.8447 -1.6582 33489TIP3 H255091 4.917 6.152 2.199 1.2220 0.2885 1.2797 33490TIP3 OH255092 1.675 4.637 21.611 0.2990 -0.4239 -0.8038 33490TIP3 H155093 1.665 4.545 21.634 -0.1966 -0.2546 -0.3451 33490TIP3 H255094 1.699 4.680 21.693 -0.1606 -0.0338 -0.8687 33491TIP3 OH255095 6.190 10.214 21.810 -0.0825 0.4199 -0.0397 33491TIP3 H155096 6.195 10.144 21.875 -0.9050 -1.7401 -2.1492 33491TIP3 H255097 6.281 10.237 21.791 0.3274 -1.6176 -0.7915 33492TIP3 OH255098 11.151 3.907 1.758 -0.0361 -0.2439 0.1173 33492TIP3 H155099 11.143 3.986 1.704 2.0323 0.7767 1.1888 33492TIP3 H255100 11.140 3.938 1.847 2.1496 -0.8571 0.6740 33493TIP3 OH255101 7.562 0.370 21.671 -0.0515 -0.1193 -0.2011 33493TIP3 H155102 7.513 0.290 21.653 0.7178 -0.5599 -0.3984 33493TIP3 H255103 7.568 0.374 21.766 0.5899 -0.7267 -0.2104 33494TIP3 OH255104 5.454 6.578 3.648 0.5419 0.2215 -0.5170 33494TIP3 H155105 5.453 6.490 3.610 0.7859 -0.8378 1.7561 33494TIP3 H255106 5.383 6.625 3.604 -1.9866 -2.2483 0.6510 33495TIP3 OH255107 2.982 5.988 1.509 -0.2037 0.4452 -0.1382 33495TIP3 H155108 2.913 5.923 1.494 0.2233 -0.4591 1.6672 33495TIP3 H255109 3.061 5.937 1.523 0.6381 1.4578 -1.0129 33496TIP3 OH255110 8.092 1.531 20.350 0.2120 -0.5166 -0.6251 33496TIP3 H155111 8.142 1.610 20.372 -2.4642 0.9821 0.4984 33496TIP3 H255112 8.097 1.477 20.429 -1.6545 0.6352 0.3415 33497TIP3 OH255113 7.172 6.792 4.558 0.3282 -0.3180 -0.2530 33497TIP3 H155114 7.222 6.858 4.605 1.1038 -1.5316 0.6839 33497TIP3 H255115 7.107 6.842 4.508 1.4840 1.1997 -0.3166 33498TIP3 OH255116 7.709 0.699 2.975 -0.2292 -0.1611 -0.4290 33498TIP3 H155117 7.654 0.722 2.900 -0.4914 -2.2796 -0.9328 33498TIP3 H255118 7.652 0.712 3.052 -0.0216 1.8135 -0.5591 33499TIP3 OH255119 5.070 5.234 0.027 -0.6282 -0.4245 0.8604 33499TIP3 H155120 5.034 5.193 -0.052 -1.5873 -1.4371 1.7826 33499TIP3 H255121 5.147 5.183 0.048 -0.7254 -0.5406 0.9310 33500TIP3 OH255122 4.741 6.540 4.329 0.5353 -0.4075 0.4504 33500TIP3 H155123 4.759 6.586 4.410 2.7045 0.0160 -0.2152 33500TIP3 H255124 4.649 6.559 4.311 0.8591 2.1995 1.1309 33501TIP3 OH255125 4.774 5.999 4.352 0.0343 0.0642 0.3512 33501TIP3 H155126 4.794 6.017 4.444 0.3908 -0.9838 0.4838 33501TIP3 H255127 4.678 5.993 4.350 0.0307 -0.0383 0.6840 33502TIP3 OH255128 2.908 1.992 1.807 0.0154 0.1583 0.0207 33502TIP3 H155129 2.907 2.022 1.898 2.4384 0.0233 0.1628 33502TIP3 H255130 2.981 1.930 1.803 -0.5896 -0.5093 -1.8374 33503TIP3 OH255131 4.718 6.954 4.523 -0.3227 0.1366 -0.0141 33503TIP3 H155132 4.627 6.939 4.496 0.1577 -0.7630 -1.2321 33503TIP3 H255133 4.718 7.043 4.559 -1.2040 1.1254 -2.2764 33504TIP3 OH255134 3.517 5.330 1.946 -0.6193 0.6466 -0.2641 33504TIP3 H155135 3.460 5.315 2.021 -1.2869 1.6150 -0.5491 33504TIP3 H255136 3.581 5.259 1.949 -1.7068 -0.3429 0.1898 33505TIP3 OH255137 6.586 6.448 21.512 -0.8882 -0.7092 -0.8056 33505TIP3 H155138 6.523 6.510 21.549 -1.7697 -1.6888 -0.6089 33505TIP3 H255139 6.665 6.500 21.496 -1.2583 0.2254 0.3124 33506TIP3 OH255140 6.759 5.762 0.848 -0.1438 -0.5185 0.1072 33506TIP3 H155141 6.699 5.721 0.786 -1.7513 -0.0348 1.2684 33506TIP3 H255142 6.834 5.703 0.851 -0.4699 -1.0784 -1.4965 33507TIP3 OH255143 6.209 6.185 2.687 0.8055 -0.2316 0.2711 33507TIP3 H155144 6.128 6.234 2.704 0.8018 -0.2031 0.1739 33507TIP3 H255145 6.180 6.095 2.671 0.4965 0.2644 -2.5150 33508TIP3 OH255146 7.097 7.577 21.259 0.0888 -0.1000 0.1495 33508TIP3 H155147 7.142 7.635 21.321 -1.5129 1.6787 -0.2463 33508TIP3 H255148 7.006 7.578 21.287 -0.6680 0.6768 -2.1301 33509TIP3 OH255149 5.155 9.239 2.117 0.7302 0.5004 0.0456 33509TIP3 H155150 5.180 9.225 2.026 1.8367 -0.5093 0.4885 33509TIP3 H255151 5.069 9.283 2.112 0.1000 -0.8183 -1.4588 33510TIP3 OH255152 2.732 10.966 2.950 0.4693 -0.2781 -0.1005 33510TIP3 H155153 2.712 10.995 3.039 -1.2187 -0.4470 -0.3844 33510TIP3 H255154 2.670 11.014 2.895 1.7094 0.0819 -1.2448 33511TIP3 OH255155 1.991 5.368 1.889 -0.2684 -0.2440 0.2709 33511TIP3 H155156 1.940 5.345 1.966 -0.9155 -1.0734 -0.3976 33511TIP3 H255157 2.025 5.456 1.909 -0.2915 -0.5030 1.5520 33512TIP3 OH255158 4.329 10.034 0.975 -0.0205 0.0005 -0.7639 33512TIP3 H155159 4.274 10.110 0.994 -0.1786 -0.1279 -0.7087 33512TIP3 H255160 4.395 10.067 0.914 -0.0758 0.1860 -0.7251 33513TIP3 OH255161 5.972 9.702 0.040 0.5687 -0.1750 0.0681 33513TIP3 H155162 5.937 9.731 -0.044 -0.5513 0.5806 0.7579 33513TIP3 H255163 5.899 9.713 0.101 1.9593 1.4422 1.5851 33514TIP3 OH255164 4.813 2.758 0.546 0.1268 -0.2582 -0.0580 33514TIP3 H155165 4.867 2.754 0.624 -0.2676 1.0970 0.3214 33514TIP3 H255166 4.811 2.851 0.523 -1.7198 -0.2980 -0.2674 33515TIP3 OH255167 11.245 11.098 20.213 0.2018 -0.2658 -0.1202 33515TIP3 H155168 11.175 11.130 20.270 -0.8661 -0.0971 -1.4743 33515TIP3 H255169 11.218 11.009 20.190 0.9924 -0.5958 0.1970 33516TIP3 OH255170 8.691 10.639 21.929 0.2705 -0.2198 -0.2778 33516TIP3 H155171 8.629 10.649 22.001 -0.0870 -1.4262 -0.4022 33516TIP3 H255172 8.776 10.663 21.967 -0.2478 1.5316 -0.1365 33517TIP3 OH255173 3.768 0.607 21.902 0.4620 0.1679 -0.9792 33517TIP3 H155174 3.829 0.548 21.858 1.2096 0.9080 -0.9597 33517TIP3 H255175 3.779 0.587 21.995 -1.0831 -1.3622 -1.0588 33518TIP3 OH255176 8.801 5.883 4.214 0.1973 -0.6619 -0.1718 33518TIP3 H155177 8.754 5.848 4.138 0.5756 -0.1093 -0.6637 33518TIP3 H255178 8.877 5.928 4.177 -0.8497 1.6726 0.3344 33519TIP3 OH255179 10.419 0.365 0.886 -0.5737 0.2388 0.0790 33519TIP3 H155180 10.507 0.331 0.874 -0.0048 1.9727 -1.0489 33519TIP3 H255181 10.428 0.460 0.879 -2.3633 0.5452 1.1429 33520TIP3 OH255182 10.900 7.960 3.396 0.2206 -0.1214 0.4283 33520TIP3 H155183 10.937 7.947 3.308 -1.0632 -0.0045 -0.1588 33520TIP3 H255184 10.970 7.937 3.455 1.5664 1.0469 -0.6277 33521TIP3 OH255185 10.323 5.074 3.634 0.3120 0.8426 -0.6026 33521TIP3 H155186 10.402 5.033 3.670 0.1758 0.3764 -0.8212 33521TIP3 H255187 10.252 5.040 3.687 0.1662 0.5580 -0.9724 33522TIP3 OH255188 1.623 5.918 0.768 0.2942 0.4253 0.1130 33522TIP3 H155189 1.629 6.010 0.740 -2.2210 0.5099 -0.3795 33522TIP3 H255190 1.564 5.878 0.705 2.5801 -2.0274 -0.6547 33523TIP3 OH255191 10.414 6.460 1.723 -0.7108 0.5753 0.4166 33523TIP3 H155192 10.499 6.415 1.720 -1.2017 -0.4243 1.0319 33523TIP3 H255193 10.437 6.553 1.724 0.3901 0.3212 0.8174 33524TIP3 OH255194 1.168 6.651 1.302 -0.1865 0.2829 -0.3596 33524TIP3 H155195 1.140 6.743 1.307 1.5882 0.8189 0.3322 33524TIP3 H255196 1.184 6.626 1.393 0.1799 -0.4443 -0.6190 33525TIP3 OH255197 8.397 3.157 0.764 0.3644 -1.1832 -0.3213 33525TIP3 H155198 8.439 3.237 0.732 -0.0205 -1.7075 -2.2877 33525TIP3 H255199 8.453 3.128 0.836 1.8488 -0.4171 -1.1124 33526TIP3 OH255200 10.385 1.521 1.676 0.0418 -0.5568 -0.2221 33526TIP3 H155201 10.330 1.447 1.648 -0.5116 0.4103 -1.8831 33526TIP3 H255202 10.462 1.516 1.620 1.0399 -1.1050 1.1565 33527TIP3 OH255203 7.862 2.622 1.851 0.1950 0.6403 0.2916 33527TIP3 H155204 7.848 2.533 1.884 -1.3700 0.9919 0.6453 33527TIP3 H255205 7.849 2.614 1.756 -0.4721 0.5810 0.3836 33528TIP3 OH255206 5.927 3.201 1.866 -0.3619 -0.2526 0.3886 33528TIP3 H155207 5.894 3.248 1.943 0.3066 1.7526 -0.4968 33528TIP3 H255208 6.008 3.160 1.895 -0.4102 0.0098 0.8944 33529TIP3 OH255209 11.272 3.600 0.143 0.7623 0.6908 -0.2368 33529TIP3 H155210 11.234 3.669 0.088 -0.9896 1.6819 2.0263 33529TIP3 H255211 11.362 3.628 0.159 1.4265 0.2129 -2.7238 33530TIP3 OH255212 4.084 9.386 21.077 0.3962 0.5216 0.3604 33530TIP3 H155213 4.064 9.293 21.068 -1.5124 0.9728 -0.4912 33530TIP3 H255214 4.178 9.392 21.056 0.6102 -1.2044 0.6087 33531TIP3 OH255215 8.698 7.490 20.041 -0.4257 -0.0454 -0.2124 33531TIP3 H155216 8.681 7.471 20.133 0.1209 -0.2547 -0.1470 33531TIP3 H255217 8.764 7.560 20.043 2.8553 -2.8328 -0.3415 33532TIP3 OH255218 4.092 8.686 3.759 0.3284 0.1576 0.3904 33532TIP3 H155219 4.022 8.713 3.817 -0.4895 -0.6964 -0.1689 33532TIP3 H255220 4.055 8.612 3.709 1.0830 0.6888 -1.0125 33533TIP3 OH255221 4.658 2.141 2.288 0.2295 -0.1420 -1.2743 33533TIP3 H155222 4.718 2.179 2.224 0.2480 0.2082 -1.0507 33533TIP3 H255223 4.649 2.049 2.261 -0.1298 0.1106 -2.0498 33534TIP3 OH255224 7.679 11.174 18.865 0.3619 -0.1679 -0.2689 33534TIP3 H155225 7.592 11.213 18.858 -0.2258 -1.3451 0.2841 33534TIP3 H255226 7.725 11.204 18.787 -0.2768 1.0860 -0.1921 33535TIP3 OH255227 5.401 3.609 22.268 -0.7058 0.8400 -0.3945 33535TIP3 H155228 5.391 3.515 22.251 -1.3285 1.0733 -1.3994 33535TIP3 H255229 5.493 3.619 22.291 -0.3278 0.1586 -1.5343 33536TIP3 OH255230 7.304 2.263 0.860 0.7393 0.0795 0.6498 33536TIP3 H155231 7.305 2.279 0.955 -0.9792 0.6169 0.6059 33536TIP3 H255232 7.281 2.347 0.821 -2.9442 -1.0033 0.0755 33537TIP3 OH255233 6.156 3.857 0.864 0.3303 0.0527 0.0229 33537TIP3 H155234 6.113 3.844 0.779 2.6775 -0.6827 -1.1396 33537TIP3 H255235 6.209 3.936 0.852 0.8524 -0.1789 0.7294 33538TIP3 OH255236 3.739 4.541 20.447 0.0573 0.1386 0.3806 33538TIP3 H155237 3.656 4.577 20.475 0.5716 1.7150 -0.0245 33538TIP3 H255238 3.756 4.469 20.507 -1.5917 -0.2247 0.4481 33539TIP3 OH255239 9.633 1.016 0.835 0.4121 -0.2208 0.1015 33539TIP3 H155240 9.651 0.950 0.768 -1.1808 -0.6055 0.0140 33539TIP3 H255241 9.706 1.078 0.829 1.5555 -1.5825 -0.2955 33540TIP3 OH255242 10.764 6.207 4.092 0.1080 -0.2532 0.3794 33540TIP3 H155243 10.841 6.264 4.091 0.0710 -0.2053 -0.4111 33540TIP3 H255244 10.739 6.199 4.000 -0.9328 -0.1339 0.6396 33541TIP3 OH255245 7.860 3.382 1.231 0.5791 -0.2056 -0.0773 33541TIP3 H155246 7.869 3.294 1.268 -0.0959 0.8031 2.7484 33541TIP3 H255247 7.947 3.402 1.196 1.3729 -1.1630 1.2528 33542TIP3 OH255248 6.360 5.664 20.613 -0.1595 0.1070 -0.3563 33542TIP3 H155249 6.451 5.645 20.636 0.0757 -0.4136 -1.6688 33542TIP3 H255250 6.365 5.743 20.560 -0.5281 0.3237 -0.0744 33543TIP3 OH255251 0.427 6.295 0.716 -0.3930 -0.0418 0.1974 33543TIP3 H155252 0.356 6.294 0.780 -0.5177 0.6158 0.0703 33543TIP3 H255253 0.499 6.339 0.761 0.3160 -1.6450 0.7140 33544TIP3 OH255254 4.678 2.170 21.944 -0.6931 0.0482 -0.8389 33544TIP3 H155255 4.624 2.150 22.020 -1.9171 -1.5771 -2.0544 33544TIP3 H255256 4.758 2.120 21.956 -1.2120 -0.8373 -0.9533 33545TIP3 OH255257 0.827 2.839 2.469 0.7344 -0.4329 0.5570 33545TIP3 H155258 0.797 2.798 2.550 -3.8450 0.1157 -0.6050 33545TIP3 H255259 0.849 2.766 2.412 0.7244 -0.9275 1.1694 33546TIP3 OH255260 1.196 5.048 2.027 -0.1925 -0.1965 0.1434 33546TIP3 H155261 1.278 5.085 2.061 -0.6719 -0.4233 1.6476 33546TIP3 H255262 1.135 5.121 2.029 0.3777 0.4579 -2.7171 33547TIP3 OH255263 2.808 9.680 2.367 0.1689 0.3908 -0.4466 33547TIP3 H155264 2.814 9.637 2.282 -1.7469 0.2794 -0.5724 33547TIP3 H255265 2.716 9.667 2.394 0.0089 2.7989 0.3541 33548TIP3 OH255266 10.378 9.221 3.153 -0.0350 0.2377 -0.3420 33548TIP3 H155267 10.445 9.160 3.122 0.3201 -0.6578 1.9668 33548TIP3 H255268 10.370 9.285 3.083 2.0188 -0.5827 -1.4242 33549TIP3 OH255269 3.405 0.158 1.863 -0.3897 -0.5694 -0.2616 33549TIP3 H155270 3.481 0.148 1.806 0.2857 1.6966 0.1575 33549TIP3 H255271 3.358 0.234 1.828 -0.1420 0.6610 1.9055 33550TIP3 OH255272 0.463 6.149 21.560 0.3127 0.1244 0.1085 33550TIP3 H155273 0.415 6.067 21.554 -0.1503 0.3542 0.6765 33550TIP3 H255274 0.489 6.156 21.652 0.6226 0.4612 0.0019 33551TIP3 OH255275 7.865 6.499 0.617 0.4979 -0.1737 0.0139 33551TIP3 H155276 7.952 6.474 0.585 0.2433 0.0558 -0.8806 33551TIP3 H255277 7.878 6.588 0.651 0.4186 0.2453 -1.0079 33552TIP3 OH255278 0.673 2.077 21.824 0.1880 0.0743 -0.7626 33552TIP3 H155279 0.586 2.050 21.796 -0.3153 0.5290 0.2927 33552TIP3 H255280 0.717 1.995 21.847 0.2995 -0.2188 -1.9529 33553TIP3 OH255281 0.935 7.163 0.126 0.3773 -0.2919 0.5215 33553TIP3 H155282 0.980 7.199 0.049 -0.3850 0.6383 0.4896 33553TIP3 H255283 0.846 7.147 0.096 0.5400 -1.6456 0.7267 33554TIP3 OH255284 8.329 7.019 1.856 0.0531 0.2005 -0.4901 33554TIP3 H155285 8.331 7.034 1.761 0.5249 2.7739 -0.1236 33554TIP3 H255286 8.415 6.982 1.876 -0.0423 -0.3424 -1.0248 33555TIP3 OH255287 8.653 4.899 19.187 -0.1875 0.1253 -0.1671 33555TIP3 H155288 8.568 4.859 19.204 -0.0399 0.3100 1.0957 33555TIP3 H255289 8.715 4.827 19.199 -0.1035 0.1862 -0.2371 33556TIP3 OH255290 9.759 4.983 1.120 -0.1273 -0.1703 -0.3543 33556TIP3 H155291 9.728 5.035 1.195 0.2285 -2.0406 1.1550 33556TIP3 H255292 9.853 4.999 1.118 0.0312 -0.9568 0.3090 33557TIP3 OH255293 0.066 7.460 0.870 -0.2564 0.1532 -0.4116 33557TIP3 H155294 0.131 7.513 0.917 -1.5288 1.0505 0.3941 33557TIP3 H255295 0.113 7.380 0.846 1.1379 0.7748 0.1392 33558TIP3 OH255296 11.511 6.365 20.771 0.3716 0.1697 -0.1734 33558TIP3 H155297 11.423 6.329 20.784 0.8456 -1.5790 -1.4732 33558TIP3 H255298 11.506 6.454 20.807 -1.4017 -0.5085 1.4309 33559TIP3 OH255299 7.681 7.127 2.075 -0.0108 -0.4531 -0.3854 33559TIP3 H155300 7.612 7.188 2.101 -1.3733 -0.7872 -2.9532 33559TIP3 H255301 7.760 7.181 2.070 -0.3476 0.2423 1.1401 33560TIP3 OH255302 0.599 6.564 1.934 -0.8495 0.5932 0.3159 33560TIP3 H155303 0.534 6.606 1.879 -1.0591 0.7790 0.6969 33560TIP3 H255304 0.566 6.475 1.948 0.8985 -0.6721 -2.6999 33561TIP3 OH255305 5.748 4.774 0.864 -0.3422 -0.0297 -0.7017 33561TIP3 H155306 5.743 4.689 0.909 -2.8091 0.9227 1.0774 33561TIP3 H255307 5.707 4.758 0.779 0.5035 -0.9258 -0.9564 33562TIP3 OH255308 1.498 9.247 3.829 0.3467 -0.4246 0.8167 33562TIP3 H155309 1.474 9.211 3.914 -1.1688 -1.2571 0.0825 33562TIP3 H255310 1.415 9.254 3.782 1.0057 1.1051 -0.2065 33563TIP3 OH255311 1.983 0.164 1.578 0.5139 0.2430 0.3318 33563TIP3 H155312 2.004 0.222 1.651 0.2088 -0.8490 1.3057 33563TIP3 H255313 2.063 0.163 1.525 1.9780 -1.5014 2.4063 33564TIP3 OH255314 9.999 2.000 21.199 0.0683 0.2139 -0.1733 33564TIP3 H155315 10.006 2.021 21.292 -1.0443 -1.1051 0.2275 33564TIP3 H255316 10.081 1.956 21.178 0.1543 0.1607 0.2710 33565TIP3 OH255317 6.511 2.846 1.241 -0.1084 -0.0296 -0.1425 33565TIP3 H155318 6.478 2.763 1.276 -0.8121 0.6528 0.8996 33565TIP3 H255319 6.604 2.847 1.263 -0.7412 0.9244 3.0254 33566TIP3 OH255320 5.589 7.571 1.709 0.7928 -0.1007 0.0365 33566TIP3 H155321 5.675 7.612 1.715 0.6902 0.1568 -0.2448 33566TIP3 H255322 5.605 7.487 1.666 0.8691 0.0420 -0.2126 33567TIP3 OH255323 6.599 10.981 2.670 -0.5007 -0.4204 0.5537 33567TIP3 H155324 6.627 10.971 2.579 -0.4897 -1.0779 0.6277 33567TIP3 H255325 6.666 10.935 2.721 -0.5923 -0.1873 0.8890 33568TIP3 OH255326 6.385 8.354 3.081 0.0830 -0.0008 -0.0998 33568TIP3 H155327 6.331 8.280 3.108 -1.1671 0.9143 0.0079 33568TIP3 H255328 6.378 8.355 2.985 0.1651 -0.0859 -0.1058 33569TIP3 OH255329 0.523 3.203 2.808 -0.1196 0.0637 0.0790 33569TIP3 H155330 0.566 3.164 2.884 0.0001 -0.8158 -0.4256 33569TIP3 H255331 0.494 3.128 2.756 1.9379 0.5828 -1.9721 33570TIP3 OH255332 7.202 10.512 0.654 -0.6550 -0.6335 0.3357 33570TIP3 H155333 7.158 10.560 0.724 -3.8591 0.9830 -2.4738 33570TIP3 H255334 7.152 10.430 0.645 0.8985 -1.7089 1.0594 33571TIP3 OH255335 9.110 9.933 0.883 -0.8766 -0.3070 -0.2880 33571TIP3 H155336 9.052 9.865 0.848 -0.0339 -1.9459 1.3431 33571TIP3 H255337 9.195 9.915 0.843 -0.8831 0.4727 -0.6683 33572TIP3 OH255338 5.742 7.205 22.163 -0.4336 -0.2075 0.3908 33572TIP3 H155339 5.663 7.246 22.199 -1.5980 -2.9712 1.2652 33572TIP3 H255340 5.730 7.210 22.068 0.2319 2.7099 0.3903 33573TIP3 OH255341 2.991 2.394 2.637 0.3248 -0.3144 0.0265 33573TIP3 H155342 3.017 2.394 2.545 -0.1024 1.5770 -0.1419 33573TIP3 H255343 2.996 2.303 2.664 2.0528 -0.6891 -1.4141 33574TIP3 OH255344 5.016 0.773 20.000 0.5205 -0.0961 0.1845 33574TIP3 H155345 4.924 0.786 20.024 -0.3008 -0.3252 -2.5251 33574TIP3 H255346 5.013 0.729 19.915 3.1346 0.6803 -0.4037 33575TIP3 OH255347 6.693 2.259 20.365 -0.1162 0.1906 0.2096 33575TIP3 H155348 6.692 2.334 20.423 -0.1150 -0.2686 0.8155 33575TIP3 H255349 6.634 2.283 20.293 -1.8961 -0.0937 1.5105 33576TIP3 OH255350 7.460 0.865 1.859 0.0368 -0.1530 -0.3891 33576TIP3 H155351 7.372 0.864 1.821 0.2266 -0.9482 -0.8406 33576TIP3 H255352 7.503 0.788 1.822 0.4764 -0.5540 0.8901 33577TIP3 OH255353 6.421 6.380 2.737 -0.6072 0.4818 0.3830 33577TIP3 H155354 6.382 6.336 2.662 0.6542 1.0952 -0.6699 33577TIP3 H255355 6.357 6.447 2.761 -0.7894 0.6428 -0.5008 33578TIP3 OH255356 10.781 5.369 19.554 -0.0510 -0.7002 0.1554 33578TIP3 H155357 10.776 5.431 19.627 1.1653 0.1977 -0.4978 33578TIP3 H255358 10.697 5.379 19.509 -1.2341 -1.9898 1.9560 33579TIP3 OH255359 2.914 2.289 22.082 0.3981 0.8120 -0.2166 33579TIP3 H155360 2.849 2.260 22.147 -0.5734 0.5381 -1.2715 33579TIP3 H255361 2.929 2.211 22.028 1.0264 1.0954 -0.4475 33580TIP3 OH255362 1.981 11.019 20.261 -0.3161 0.1832 0.7591 33580TIP3 H155363 1.901 11.072 20.262 -0.2838 0.2436 0.1139 33580TIP3 H255364 1.979 10.973 20.345 -0.7663 0.5713 0.9696 33581TIP3 OH255365 4.267 0.336 2.755 -0.2529 0.1995 0.2451 33581TIP3 H155366 4.305 0.266 2.703 -1.2922 0.6279 -1.1558 33581TIP3 H255367 4.213 0.385 2.693 -0.0419 1.8663 1.3252 33582TIP3 OH255368 9.519 1.852 21.153 -0.2622 -0.0728 0.0165 33582TIP3 H155369 9.519 1.865 21.248 0.6962 -2.2947 0.3870 33582TIP3 H255370 9.610 1.831 21.132 -0.6480 -0.5801 -1.2321 33583TIP3 OH255371 3.466 6.549 22.021 -0.2618 -0.0713 0.1914 33583TIP3 H155372 3.380 6.556 21.980 -0.1488 1.6058 0.1513 33583TIP3 H255373 3.454 6.586 22.109 0.5224 0.7059 -0.0091 33584TIP3 OH255374 4.546 10.805 19.303 -0.5179 -0.0086 -0.3468 33584TIP3 H155375 4.532 10.870 19.234 -2.1753 0.3912 0.3177 33584TIP3 H255376 4.640 10.787 19.300 -0.4915 0.1802 -2.5179 33585TIP3 OH255377 8.057 4.961 2.438 0.0466 0.3508 -0.6587 33585TIP3 H155378 8.123 4.940 2.372 1.7722 2.4697 0.3065 33585TIP3 H255379 8.035 4.876 2.477 2.0707 -0.4514 -1.1269 33586TIP3 OH255380 1.045 4.991 0.809 -0.4738 -0.7250 -0.0164 33586TIP3 H155381 0.971 5.040 0.846 -1.2025 -1.8401 0.0425 33586TIP3 H255382 1.025 4.984 0.716 -1.8030 -3.2379 0.3774 33587TIP3 OH255383 10.044 3.733 20.169 -0.6135 -0.1827 -0.2385 33587TIP3 H155384 10.053 3.690 20.084 -0.7802 -2.2073 0.6988 33587TIP3 H255385 9.961 3.701 20.204 0.8547 -1.8984 1.9508 33588TIP3 OH255386 6.995 8.492 1.324 0.3348 -0.3341 -0.3669 33588TIP3 H155387 6.987 8.576 1.370 -0.8370 0.4287 -1.8851 33588TIP3 H255388 6.911 8.449 1.339 1.0602 -1.4383 0.7059 33589TIP3 OH255389 3.994 6.825 21.770 0.6661 0.1569 0.4329 33589TIP3 H155390 4.088 6.827 21.789 1.3601 0.5216 -2.6263 33589TIP3 H255391 3.984 6.760 21.701 -1.5524 -0.6392 1.3776 33590TIP3 OH255392 2.067 5.849 20.457 0.0739 -0.4377 -0.1936 33590TIP3 H155393 2.108 5.900 20.387 0.9780 -0.6463 0.1761 33590TIP3 H255394 2.137 5.834 20.520 -0.4574 -1.2005 0.2280 33591TIP3 OH255395 2.681 0.765 19.587 0.0067 -0.3066 0.0348 33591TIP3 H155396 2.660 0.714 19.665 -0.5925 0.3251 0.2839 33591TIP3 H255397 2.777 0.766 19.585 0.0405 0.1548 1.0874 33592TIP3 OH255398 6.537 10.079 20.896 0.3437 -0.0631 -0.3941 33592TIP3 H155399 6.554 10.005 20.839 2.5004 0.6372 -0.7323 33592TIP3 H255400 6.442 10.092 20.891 -0.1982 -3.1182 0.1335 33593TIP3 OH255401 6.972 6.930 4.439 0.4198 -0.0566 0.3573 33593TIP3 H155402 6.883 6.903 4.461 0.6081 -0.5986 0.4613 33593TIP3 H255403 6.961 7.014 4.394 -0.0355 0.5900 1.6372 33594TIP3 OH255404 5.693 1.095 3.641 -0.3945 -0.3899 0.1620 33594TIP3 H155405 5.659 1.156 3.706 0.4169 -0.7160 0.9155 33594TIP3 H255406 5.786 1.087 3.662 -0.0500 -0.2865 -1.2141 33595TIP3 OH255407 9.718 2.858 20.342 1.5589 0.1192 -0.2670 33595TIP3 H155408 9.673 2.926 20.392 -2.6242 -2.8863 0.5825 33595TIP3 H255409 9.700 2.878 20.251 0.5197 0.3182 -0.0280 33596TIP3 OH255410 6.652 9.542 20.780 0.0210 -0.6199 0.3225 33596TIP3 H155411 6.671 9.633 20.805 2.2964 -1.3301 1.3844 33596TIP3 H255412 6.567 9.524 20.820 -0.3106 0.8996 0.3872 33597TIP3 OH255413 3.516 3.965 19.366 -0.2000 0.4088 0.8758 33597TIP3 H155414 3.522 3.901 19.295 -3.5070 -0.2662 1.0550 33597TIP3 H255415 3.570 3.927 19.436 2.1677 0.5131 -0.7719 33598TIP3 OH255416 7.115 9.236 4.241 -0.7370 0.2578 -0.1088 33598TIP3 H155417 7.195 9.255 4.192 -1.0328 1.1257 -0.2834 33598TIP3 H255418 7.074 9.322 4.253 -0.1259 0.2619 2.6173 33599TIP3 OH255419 2.656 9.417 0.382 0.1699 0.7243 0.1599 33599TIP3 H155420 2.733 9.475 0.381 0.7470 -0.0352 -0.2739 33599TIP3 H255421 2.604 9.446 0.307 0.8059 0.2387 -0.4838 33600TIP3 OH255422 7.576 8.768 2.047 -0.4283 0.3739 0.1155 33600TIP3 H155423 7.538 8.710 2.113 -2.0538 -0.2882 -1.3143 33600TIP3 H255424 7.638 8.823 2.096 1.4243 -2.6730 1.5199 33601TIP3 OH255425 10.013 8.763 20.594 -0.0049 -0.4065 0.0085 33601TIP3 H155426 10.028 8.682 20.546 0.3560 -0.3936 0.0919 33601TIP3 H255427 10.006 8.736 20.686 0.6092 -0.3009 0.0946 33602TIP3 OH255428 1.604 2.483 19.645 -0.0892 -0.3468 -0.4897 33602TIP3 H155429 1.658 2.452 19.573 -0.9118 -1.0463 -0.8244 33602TIP3 H255430 1.638 2.570 19.665 1.1068 -0.7392 -0.7240 33603TIP3 OH255431 5.969 5.236 0.679 -0.0617 0.9296 -0.4802 33603TIP3 H155432 5.922 5.319 0.676 -1.3989 0.1777 -1.6630 33603TIP3 H255433 5.911 5.177 0.726 -0.7065 -0.2136 -2.5845 33604TIP3 OH255434 6.609 6.381 1.676 -0.3015 -0.2705 -0.7048 33604TIP3 H155435 6.683 6.328 1.646 -0.1370 -0.6959 0.3823 33604TIP3 H255436 6.531 6.331 1.651 -0.1396 -1.3933 0.8469 33605TIP3 OH255437 4.477 9.505 20.643 -0.6208 -0.0135 -0.0486 33605TIP3 H155438 4.387 9.473 20.641 -0.4168 -0.7296 -3.2844 33605TIP3 H255439 4.528 9.435 20.602 0.9341 1.5868 -0.9869 33606TIP3 OH255440 7.123 0.430 21.621 0.3627 0.2470 -0.4626 33606TIP3 H155441 7.200 0.485 21.608 -0.1371 1.2325 0.6130 33606TIP3 H255442 7.053 0.476 21.574 -0.0316 0.4838 0.3412 33607TIP3 OH255443 7.119 0.155 18.821 0.4716 -0.0067 -0.4801 33607TIP3 H155444 7.124 0.063 18.847 0.9013 -0.1098 -0.9139 33607TIP3 H255445 7.085 0.200 18.898 2.4245 -0.1888 0.5448 33608TIP3 OH255446 8.559 6.028 20.326 0.7611 -0.1266 -0.5358 33608TIP3 H155447 8.475 6.032 20.371 0.0776 0.2827 -1.8259 33608TIP3 H255448 8.585 5.936 20.333 0.1868 -0.2674 -0.1881 33609TIP3 OH255449 0.699 8.136 22.204 0.3500 -0.0291 0.4358 33609TIP3 H155450 0.692 8.204 22.271 -0.9024 1.5738 -1.2404 33609TIP3 H255451 0.792 8.134 22.181 0.6686 -0.0661 1.6193 33610TIP3 OH255452 6.020 0.233 20.864 0.3269 -0.4095 -0.1174 33610TIP3 H155453 6.046 0.314 20.907 0.5133 -0.5729 0.0830 33610TIP3 H255454 5.925 0.238 20.859 0.2858 -0.4749 0.4989 33611TIP3 OH255455 7.414 4.038 21.736 -0.1715 0.1436 -0.5807 33611TIP3 H155456 7.444 4.078 21.817 -0.1828 0.4301 -0.7144 33611TIP3 H255457 7.325 4.009 21.754 -0.3775 0.7172 -0.6604 33612TIP3 OH255458 8.215 8.722 2.210 0.6588 -0.2525 0.2351 33612TIP3 H155459 8.269 8.644 2.223 2.9163 1.4228 1.7081 33612TIP3 H255460 8.152 8.719 2.281 1.1254 -0.4469 0.6488 33613TIP3 OH255461 10.691 8.606 19.884 -0.2341 0.0741 -0.2849 33613TIP3 H155462 10.654 8.597 19.796 -2.2149 0.9009 0.3941 33613TIP3 H255463 10.622 8.572 19.942 0.1555 1.4804 1.0615 33614TIP3 OH255464 7.942 10.725 3.924 -0.5944 0.5621 0.0974 33614TIP3 H155465 8.021 10.726 3.979 0.6478 -2.1608 -1.4252 33614TIP3 H255466 7.877 10.679 3.978 0.3115 -1.2049 -0.2400 33615TIP3 OH255467 4.985 10.043 1.319 -0.3016 0.4071 0.1260 33615TIP3 H155468 5.018 9.954 1.309 -0.3227 0.4349 -0.2282 33615TIP3 H255469 4.932 10.057 1.241 1.0373 1.3032 -0.6573 33616TIP3 OH255470 3.786 9.629 1.411 0.1958 -0.0635 -0.2288 33616TIP3 H155471 3.826 9.661 1.331 -0.0970 0.3736 -0.2035 33616TIP3 H255472 3.697 9.664 1.410 -0.2340 -1.0977 -0.3318 33617TIP3 OH255473 7.539 1.112 2.773 -0.3515 0.4083 0.3245 33617TIP3 H155474 7.531 1.068 2.858 -0.0553 -0.6259 -0.1683 33617TIP3 H255475 7.515 1.045 2.709 0.5722 0.8327 -0.4787 33618TIP3 OH255476 11.546 10.642 2.776 -0.7355 -0.3196 -0.2334 33618TIP3 H155477 11.507 10.674 2.695 -0.7731 -2.8529 -1.3377 33618TIP3 H255478 11.636 10.618 2.751 0.4099 2.0439 1.3760 33619TIP3 OH255479 8.193 5.695 2.749 0.3801 -0.0000 -0.2633 33619TIP3 H155480 8.220 5.700 2.658 0.8067 -1.6789 -0.2683 33619TIP3 H255481 8.119 5.755 2.756 -0.2279 -0.5159 -1.9227 33620TIP3 OH255482 6.978 8.144 21.762 -0.2359 -0.6462 0.3645 33620TIP3 H155483 6.916 8.095 21.817 -1.0695 -0.3627 -0.2982 33620TIP3 H255484 6.994 8.225 21.811 0.6579 -1.2815 1.1606 33621TIP3 OH255485 8.544 3.354 2.941 -0.0105 -0.8053 -0.2910 33621TIP3 H155486 8.464 3.305 2.925 0.5899 -2.8043 2.1932 33621TIP3 H255487 8.514 3.443 2.960 -1.5429 -1.2656 -0.4365 33622TIP3 OH255488 7.566 6.454 2.337 0.4948 -0.1664 -0.2333 33622TIP3 H155489 7.627 6.527 2.348 1.8924 -1.1449 -1.1203 33622TIP3 H255490 7.579 6.400 2.415 2.1881 -1.3121 -1.2208 33623TIP3 OH255491 6.395 10.958 0.581 -0.7809 -0.0864 -0.0214 33623TIP3 H155492 6.378 11.051 0.565 0.2698 0.2162 0.5081 33623TIP3 H255493 6.455 10.932 0.512 0.2117 0.0702 0.7502 33624TIP3 OH255494 0.284 8.792 1.236 -0.0282 -0.2434 0.3885 33624TIP3 H155495 0.278 8.874 1.188 -1.5568 -0.7886 -0.4155 33624TIP3 H255496 0.351 8.742 1.189 -3.1407 -1.7603 -2.8994 33625TIP3 OH255497 8.078 1.007 20.234 -0.2654 -0.0516 0.0084 33625TIP3 H155498 8.077 1.072 20.305 -3.7864 1.0732 -0.8711 33625TIP3 H255499 8.063 0.923 20.278 -1.1083 0.4648 0.7593 33626TIP3 OH255500 4.658 6.905 0.144 0.1582 0.0010 -0.9520 33626TIP3 H155501 4.691 6.856 0.070 3.6941 1.2352 -0.3693 33626TIP3 H255502 4.615 6.982 0.106 -1.2677 -1.1520 -1.7314 33627TIP3 OH255503 0.683 9.613 3.070 -0.3237 -1.0065 -0.0272 33627TIP3 H155504 0.749 9.549 3.045 -0.8192 -1.5059 -0.0745 33627TIP3 H255505 0.699 9.688 3.013 -0.0687 -1.2871 -0.3233 33628TIP3 OH255506 4.831 10.344 19.346 -0.2161 -0.3035 0.6446 33628TIP3 H155507 4.868 10.428 19.375 1.1485 -1.1018 1.3113 33628TIP3 H255508 4.838 10.347 19.251 0.8232 -0.0919 0.7175 33629TIP3 OH255509 2.117 10.975 1.978 -0.4489 0.2308 -0.0874 33629TIP3 H155510 2.184 10.920 1.938 -1.4203 -1.3275 0.3569 33629TIP3 H255511 2.165 11.053 2.008 0.7298 0.2653 -1.8930 33630TIP3 OH255512 10.493 4.379 2.807 0.1341 -0.2258 -0.1002 33630TIP3 H155513 10.406 4.361 2.842 0.2387 -1.2321 -0.3151 33630TIP3 H255514 10.482 4.458 2.754 -0.4511 0.1591 0.5784 33631TIP3 OH255515 7.167 0.334 2.018 0.0069 -0.3852 -0.5984 33631TIP3 H155516 7.229 0.273 2.058 -0.7284 -1.4327 -1.0075 33631TIP3 H255517 7.181 0.417 2.064 0.2763 -1.1420 0.7232 33632TIP3 OH255518 2.160 3.171 2.384 0.1883 0.6739 -0.6155 33632TIP3 H155519 2.107 3.092 2.391 2.3875 -1.2882 -3.6425 33632TIP3 H255520 2.231 3.158 2.447 -0.9419 1.7089 0.9616 33633TIP3 OH255521 6.270 0.532 0.693 0.1052 -0.0562 1.1648 33633TIP3 H155522 6.232 0.464 0.637 0.5413 -1.3807 2.3961 33633TIP3 H255523 6.273 0.610 0.638 0.1639 -1.1882 -0.5221 33634TIP3 OH255524 2.412 9.841 1.203 0.0635 -0.1789 0.6931 33634TIP3 H155525 2.496 9.822 1.245 0.6642 1.3149 0.2238 33634TIP3 H255526 2.424 9.926 1.162 -1.7046 0.0807 0.6283 33635TIP3 OH255527 6.231 7.651 2.184 0.1951 -0.1640 0.1449 33635TIP3 H155528 6.252 7.743 2.199 0.2137 0.4008 -2.7885 33635TIP3 H255529 6.252 7.608 2.267 0.4554 2.3953 1.5155 33636TIP3 OH255530 10.506 1.920 0.443 0.1417 -0.0673 -0.2407 33636TIP3 H155531 10.543 1.849 0.496 -0.2499 -0.1000 -0.0074 33636TIP3 H255532 10.411 1.915 0.458 0.1481 0.8192 0.1728 33637TIP3 OH255533 8.126 2.508 1.277 0.1304 -0.1341 0.9093 33637TIP3 H155534 8.164 2.436 1.226 -1.6269 -0.1218 -0.5144 33637TIP3 H255535 8.166 2.587 1.241 0.4039 -0.2551 0.9458 33638TIP3 OH255536 9.394 7.257 2.150 -0.2625 -0.5755 -0.1017 33638TIP3 H155537 9.413 7.291 2.062 1.0590 -0.4136 0.2266 33638TIP3 H255538 9.474 7.210 2.175 -0.7397 -0.8717 0.9050 33639TIP3 OH255539 1.826 9.892 3.255 -0.1666 -0.3081 0.4540 33639TIP3 H155540 1.903 9.858 3.301 1.1341 2.6965 0.6987 33639TIP3 H255541 1.762 9.909 3.324 0.4714 0.9280 0.7496 33640TIP3 OH255542 0.703 9.769 22.147 0.0151 -0.0861 -0.1199 33640TIP3 H155543 0.688 9.858 22.178 1.1697 -0.3056 1.1720 33640TIP3 H255544 0.796 9.753 22.164 -0.0063 -1.2834 -1.0091 33641TIP3 OH255545 4.962 1.251 1.571 -0.2822 -0.2337 0.4031 33641TIP3 H155546 4.929 1.211 1.651 -0.9970 2.4440 1.5333 33641TIP3 H255547 4.895 1.232 1.505 -0.5806 -0.8759 0.8787 33642TIP3 OH255548 3.810 5.996 3.843 -0.1309 -0.7688 -0.1933 33642TIP3 H155549 3.870 5.924 3.824 -0.1000 -1.5467 2.4764 33642TIP3 H255550 3.783 5.982 3.934 -4.0950 -0.2561 -1.0722 33643TIP3 OH255551 9.427 6.004 19.596 0.1892 0.0564 -0.0923 33643TIP3 H155552 9.439 6.086 19.548 -0.0524 -0.9299 -1.9194 33643TIP3 H255553 9.514 5.984 19.631 0.2666 1.0429 0.3014 33644TIP3 OH255554 0.232 8.063 19.371 -0.1058 0.1763 -0.3978 33644TIP3 H155555 0.211 7.989 19.429 -2.6435 1.7221 0.8566 33644TIP3 H255556 0.323 8.049 19.347 -0.2507 -2.9363 0.3788 33645TIP3 OH255557 7.594 1.050 19.700 0.4763 0.1479 -0.5399 33645TIP3 H155558 7.644 1.130 19.713 -1.0040 1.3054 -1.7085 33645TIP3 H255559 7.506 1.079 19.677 -0.8709 -1.8111 1.6549 33646TIP3 OH255560 0.941 9.790 0.054 -0.8651 -0.2214 -0.0884 33646TIP3 H155561 0.917 9.711 0.102 0.1537 -0.8510 -0.5661 33646TIP3 H255562 0.940 9.763 -0.038 -0.9708 0.4509 -0.2895 33647TIP3 OH255563 10.535 0.059 2.250 -0.8105 -0.2900 0.2637 33647TIP3 H155564 10.467 0.013 2.199 -1.8633 -1.0287 2.2356 33647TIP3 H255565 10.575 -0.010 2.303 0.5559 0.3931 0.1484 33648TIP3 OH255566 8.309 9.060 20.474 -0.3932 0.2390 -0.4323 33648TIP3 H155567 8.296 8.972 20.509 -0.7261 0.3123 -0.3693 33648TIP3 H255568 8.296 9.118 20.550 1.5041 0.2672 -0.0699 33649TIP3 OH255569 2.333 5.548 3.051 0.1384 0.0786 0.3146 33649TIP3 H155570 2.386 5.522 3.127 0.7272 2.3359 0.7634 33649TIP3 H255571 2.349 5.480 2.986 1.2170 -0.8586 1.4976 33650TIP3 OH255572 1.985 4.988 0.929 -0.0143 0.2583 0.3280 33650TIP3 H155573 2.032 5.069 0.944 -0.5976 0.3537 1.7455 33650TIP3 H255574 1.893 5.011 0.943 -0.4911 -0.0551 -1.8192 33651TIP3 OH255575 10.202 10.136 21.766 -0.5465 -0.4236 0.2960 33651TIP3 H155576 10.163 10.128 21.679 -0.4896 0.4954 0.1808 33651TIP3 H255577 10.271 10.070 21.767 -0.7225 -0.6248 -0.2621 33652TIP3 OH255578 10.210 8.031 21.779 -0.0299 0.0919 0.1388 33652TIP3 H155579 10.117 8.026 21.800 0.0785 -0.0112 0.6101 33652TIP3 H255580 10.238 8.115 21.816 0.4463 -0.6655 1.5894 33653TIP3 OH255581 0.724 7.007 3.728 -0.2995 -0.2286 0.0271 33653TIP3 H155582 0.792 6.994 3.795 -1.0681 -0.1308 0.8461 33653TIP3 H255583 0.730 6.930 3.672 -1.8214 -2.0352 2.1581 33654TIP3 OH255584 2.168 2.720 21.306 -0.1125 0.3547 0.3788 33654TIP3 H155585 2.142 2.765 21.386 -2.3432 0.8329 -0.5599 33654TIP3 H255586 2.095 2.661 21.286 0.5831 -0.0694 -1.0734 33655TIP3 OH255587 3.122 4.820 21.146 -0.6613 0.2361 -0.2415 33655TIP3 H155588 3.196 4.819 21.086 -1.1354 -0.5202 -0.8384 33655TIP3 H255589 3.140 4.892 21.206 0.5672 0.0453 -0.3582 33656TIP3 OH255590 10.548 6.949 21.789 0.2752 -0.3773 -0.2429 33656TIP3 H155591 10.558 7.035 21.747 0.6456 -1.1025 -1.7206 33656TIP3 H255592 10.620 6.897 21.753 -1.2432 -1.9538 -1.1470 33657TIP3 OH255593 4.033 8.330 3.056 -0.0412 0.0178 -0.3371 33657TIP3 H155594 4.087 8.362 2.984 1.1612 0.6831 0.8146 33657TIP3 H255595 4.094 8.280 3.111 -1.0112 -0.7897 0.0341 33658TIP3 OH255596 7.730 0.736 18.596 -0.2771 -0.3740 0.4854 33658TIP3 H155597 7.806 0.742 18.539 0.1334 0.3450 1.0766 33658TIP3 H255598 7.756 0.785 18.675 -1.5077 0.2857 0.5079 33659TIP3 OH255599 0.668 11.603 18.830 0.3984 0.5008 0.0536 33659TIP3 H155600 0.711 11.532 18.783 1.5484 -0.0568 1.8357 33659TIP3 H255601 0.616 11.559 18.898 -0.3170 1.3095 0.0547 33660TIP3 OH255602 3.036 0.464 0.160 -0.1406 -0.3138 -0.4700 33660TIP3 H155603 3.056 0.373 0.184 -0.1631 -0.0914 0.4157 33660TIP3 H255604 3.077 0.517 0.228 -0.6344 0.3135 -0.6513 33661TIP3 OH255605 7.411 2.085 20.593 0.3726 0.9607 -0.0502 33661TIP3 H155606 7.461 2.059 20.516 -0.1726 -0.4654 0.0369 33661TIP3 H255607 7.473 2.079 20.665 -0.1728 -2.4201 0.3211 33662TIP3 OH255608 2.245 9.172 3.399 -0.0197 0.0176 0.6620 33662TIP3 H155609 2.305 9.124 3.342 0.3630 0.1056 0.9810 33662TIP3 H255610 2.158 9.154 3.364 0.2012 -0.0328 0.1333 33663TIP3 OH255611 6.150 1.402 0.760 0.2690 0.3590 -0.0219 33663TIP3 H155612 6.245 1.406 0.749 0.1302 0.8567 -1.2523 33663TIP3 H255613 6.125 1.317 0.724 0.2625 0.1524 0.4653 33664TIP3 OH255614 2.103 6.668 20.439 -0.0014 -0.5765 0.9738 33664TIP3 H155615 2.191 6.687 20.470 -0.1754 0.6021 0.8266 33664TIP3 H255616 2.065 6.612 20.507 0.6651 -0.6294 1.3149 33665TIP3 OH255617 5.385 6.621 1.678 -0.0777 -0.3476 -0.3325 33665TIP3 H155618 5.366 6.715 1.669 1.4715 0.0060 -0.1487 33665TIP3 H255619 5.302 6.578 1.656 -1.3539 1.1050 1.3599 33666TIP3 OH255620 10.032 2.423 1.843 0.1435 0.6851 -0.4402 33666TIP3 H155621 10.088 2.410 1.919 1.4019 -1.9989 -1.6807 33666TIP3 H255622 10.083 2.478 1.785 1.4740 -1.3842 -1.3742 33667TIP3 OH255623 3.002 3.189 2.509 0.0778 0.6059 -0.3988 33667TIP3 H155624 2.957 3.110 2.537 0.1764 0.6289 -0.1788 33667TIP3 H255625 3.089 3.182 2.547 0.2728 0.5495 -0.8410 33668TIP3 OH255626 7.299 9.153 21.606 0.3568 -0.2302 0.2351 33668TIP3 H155627 7.305 9.245 21.583 1.2016 0.2086 1.9805 33668TIP3 H255628 7.322 9.106 21.526 -2.0609 0.9781 -1.2747 33669TIP3 OH255629 1.756 2.831 0.896 -0.6679 0.2924 -0.0696 33669TIP3 H155630 1.821 2.803 0.960 -0.1745 -0.6669 -0.9731 33669TIP3 H255631 1.682 2.772 0.910 -1.3406 1.3296 0.9019 33670TIP3 OH255632 5.563 8.501 3.930 0.1522 -0.7728 0.1926 33670TIP3 H155633 5.634 8.460 3.980 -0.9746 -1.5787 1.1988 33670TIP3 H255634 5.542 8.581 3.979 -0.5779 -1.2761 0.7300 33671TIP3 OH255635 9.811 2.255 1.508 0.1149 -0.3363 0.7936 33671TIP3 H155636 9.905 2.258 1.491 -0.0176 1.3582 0.1874 33671TIP3 H255637 9.788 2.345 1.533 -1.3300 -0.7443 1.0449 33672TIP3 OH255638 10.903 10.146 2.533 0.0459 0.3866 0.0386 33672TIP3 H155639 10.869 10.208 2.598 -0.7814 0.4158 -0.4045 33672TIP3 H255640 10.897 10.061 2.575 1.8280 0.6471 0.9118 33673TIP3 OH255641 5.864 3.082 0.988 -0.1420 0.5337 -0.3483 33673TIP3 H155642 5.856 3.155 0.927 0.2305 1.7724 1.0165 33673TIP3 H255643 5.957 3.061 0.989 -0.3720 -0.6987 -1.5066 33674TIP3 OH255644 6.511 5.932 20.883 -0.1577 -0.0517 -0.0947 33674TIP3 H155645 6.456 6.003 20.916 -0.7946 -0.5191 -0.1454 33674TIP3 H255646 6.468 5.852 20.914 -2.0615 -0.6745 -3.8328 33675TIP3 OH255647 6.301 5.413 19.813 0.1034 0.1769 0.6087 33675TIP3 H155648 6.303 5.506 19.836 0.4076 0.7372 -1.4485 33675TIP3 H255649 6.393 5.386 19.816 0.0440 0.0132 0.9462 33676TIP3 OH255650 2.818 5.240 1.470 0.3176 0.6450 -0.0443 33676TIP3 H155651 2.768 5.317 1.440 -0.7050 -0.2451 -0.7091 33676TIP3 H255652 2.821 5.183 1.394 1.8810 0.3988 0.1699 33677TIP3 OH255653 1.763 3.704 22.136 -0.0140 -0.3479 0.6940 33677TIP3 H155654 1.699 3.722 22.205 -0.8840 -0.5381 -0.0440 33677TIP3 H255655 1.727 3.745 22.058 1.0868 0.0895 0.3933 33678TIP3 OH255656 6.016 0.704 0.873 -0.2192 -0.3098 0.3373 33678TIP3 H155657 6.003 0.675 0.963 -0.3196 -0.6271 0.2197 33678TIP3 H255658 6.025 0.624 0.822 1.1247 -0.1182 0.2433 33679TIP3 OH255659 6.693 8.881 3.577 -0.1207 0.3366 -0.1046 33679TIP3 H155660 6.788 8.881 3.589 -0.2035 -0.5254 0.6641 33679TIP3 H255661 6.677 8.809 3.515 -0.3506 -0.1981 0.5649 33680TIP3 OH255662 8.641 10.113 22.306 0.4469 0.4926 -0.0560 33680TIP3 H155663 8.656 10.045 22.371 -2.1485 1.3985 1.6781 33680TIP3 H255664 8.699 10.184 22.332 -0.4414 0.7798 1.2420 33681TIP3 OH255665 8.768 3.158 20.632 0.2378 0.4962 -0.5081 33681TIP3 H155666 8.809 3.207 20.702 -1.4614 0.0226 0.8719 33681TIP3 H255667 8.682 3.198 20.621 0.2846 0.2488 -2.0018 33682TIP3 OH255668 0.662 6.198 3.132 -0.0221 -0.2169 0.0616 33682TIP3 H155669 0.690 6.240 3.213 1.5260 -0.9371 -0.0491 33682TIP3 H255670 0.644 6.107 3.158 -0.6889 -0.1593 -0.1898 33683TIP3 OH255671 0.505 1.786 21.934 -0.2489 -0.1365 0.2423 33683TIP3 H155672 0.455 1.859 21.970 -0.2936 -0.6128 1.1600 33683TIP3 H255673 0.460 1.764 21.852 -0.8893 0.1571 0.5131 33684TIP3 OH255674 10.768 4.387 2.662 0.0317 0.5433 -0.5110 33684TIP3 H155675 10.740 4.388 2.571 -0.5911 -0.9085 -0.3728 33684TIP3 H255676 10.686 4.393 2.712 -0.2570 -3.7715 -0.0935 33685TIP3 OH255677 11.082 3.373 1.830 0.4739 0.0891 -0.0593 33685TIP3 H155678 11.116 3.387 1.741 0.3338 2.1449 0.1790 33685TIP3 H255679 11.160 3.366 1.885 0.5757 -1.6515 -0.3474 33686TIP3 OH255680 1.946 1.946 19.990 0.4103 0.0222 -0.0757 33686TIP3 H155681 1.866 1.998 19.996 0.3672 0.3816 -2.7123 33686TIP3 H255682 2.000 1.979 20.062 -0.4817 2.2132 -0.3089 33687TIP3 OH255683 3.072 5.231 2.400 0.4169 0.3933 0.4124 33687TIP3 H155684 3.137 5.301 2.389 -0.6023 1.0921 -1.7036 33687TIP3 H255685 3.008 5.246 2.331 -1.2358 -1.1503 1.5020 33688TIP3 OH255686 3.634 8.556 2.489 0.5145 -0.0547 0.7686 33688TIP3 H155687 3.663 8.559 2.580 1.2793 1.3438 0.4964 33688TIP3 H255688 3.707 8.591 2.439 -0.8098 1.5136 -0.1490 33689TIP3 OH255689 9.483 6.556 21.937 -0.0017 -0.2478 -0.2708 33689TIP3 H155690 9.471 6.616 21.863 -1.3462 -0.1914 -0.0424 33689TIP3 H255691 9.526 6.608 22.004 -0.4327 0.2401 -0.3646 33690TIP3 OH255692 10.460 11.175 3.789 0.2798 0.5598 -0.6329 33690TIP3 H155693 10.550 11.147 3.771 0.2155 -0.9487 1.0827 33690TIP3 H255694 10.413 11.162 3.707 1.3453 0.1007 -1.1806 33691TIP3 OH255695 10.419 11.177 2.253 0.1386 0.1174 -0.2347 33691TIP3 H155696 10.438 11.160 2.345 0.9058 0.3919 -0.3337 33691TIP3 H255697 10.501 11.158 2.207 0.4612 2.0544 -0.5842 33692TIP3 OH255698 5.235 9.905 20.110 -0.1619 -0.6863 -0.2397 33692TIP3 H155699 5.301 9.896 20.041 -0.7131 -2.2080 -0.6064 33692TIP3 H255700 5.208 9.815 20.129 -1.5315 -0.1434 0.4888 33693TIP3 OH255701 1.285 11.034 1.304 0.0192 0.6095 0.2732 33693TIP3 H155702 1.321 10.955 1.264 -0.6051 0.0839 0.7298 33693TIP3 H255703 1.253 11.086 1.230 -0.3002 0.0642 0.0249 33694TIP3 OH255704 2.092 9.977 22.096 -0.2789 -0.2282 0.4767 33694TIP3 H155705 2.050 9.907 22.047 0.4413 -0.6305 0.4323 33694TIP3 H255706 2.185 9.969 22.076 0.1654 -0.9789 2.5815 33695TIP3 OH255707 9.389 10.808 19.911 -0.4000 -0.1863 0.3136 33695TIP3 H155708 9.432 10.894 19.909 0.5990 -0.5906 1.9722 33695TIP3 H255709 9.303 10.826 19.950 -1.2533 0.4064 -1.7073 33696TIP3 OH255710 6.280 10.241 2.457 0.3380 0.7000 -0.5773 33696TIP3 H155711 6.333 10.256 2.379 0.3844 3.0748 -0.1712 33696TIP3 H255712 6.189 10.250 2.426 0.1852 -1.4616 -0.9022 33697TIP3 OH255713 1.353 6.184 1.858 0.4967 0.0234 0.6998 33697TIP3 H155714 1.433 6.231 1.882 0.6214 0.1123 0.1297 33697TIP3 H255715 1.366 6.096 1.892 0.5785 0.2003 1.1337 33698TIP3 OH255716 9.946 9.878 2.749 -0.4343 0.1466 -0.4007 33698TIP3 H155717 9.978 9.801 2.703 -0.7154 0.4552 -1.1241 33698TIP3 H255718 9.994 9.878 2.832 -0.6551 -0.9696 -0.2644 33699TIP3 OH255719 9.364 5.914 1.185 0.8296 0.0332 -0.0491 33699TIP3 H155720 9.359 5.989 1.245 0.2198 -0.3840 0.4282 33699TIP3 H255721 9.405 5.845 1.236 0.2978 -0.3281 -0.1061 33700TIP3 OH255722 11.070 1.002 1.815 0.1288 0.0328 -0.0169 33700TIP3 H155723 11.141 1.024 1.754 0.2265 0.2928 0.1911 33700TIP3 H255724 11.097 0.919 1.854 0.6483 0.4704 0.5665 33701TIP3 OH255725 2.806 9.553 22.064 -0.0396 -0.1594 0.1602 33701TIP3 H155726 2.727 9.577 22.017 -0.1231 -0.8155 -0.0431 33701TIP3 H255727 2.855 9.635 22.072 -0.4834 0.1455 -0.1932 33702TIP3 OH255728 2.009 7.882 18.814 -0.0726 0.4752 -0.0810 33702TIP3 H155729 2.057 7.859 18.893 0.9484 1.7220 -0.3072 33702TIP3 H255730 1.934 7.823 18.813 -1.2229 1.7410 2.8500 33703TIP3 OH255731 6.817 8.853 1.097 -0.6321 0.2614 0.1231 33703TIP3 H155732 6.775 8.779 1.140 -1.3057 -0.0429 -1.0042 33703TIP3 H255733 6.822 8.827 1.005 0.9449 0.7986 0.0239 33704TIP3 OH255734 4.270 2.951 4.015 -0.3818 -0.0881 -0.2276 33704TIP3 H155735 4.345 2.891 4.006 -1.4229 -1.3952 -0.4374 33704TIP3 H255736 4.196 2.903 3.978 -1.4234 1.0290 0.3316 33705TIP3 OH255737 8.341 0.277 19.802 0.4243 -0.6468 -0.0119 33705TIP3 H155738 8.365 0.225 19.879 -1.3532 -0.9628 0.3706 33705TIP3 H255739 8.373 0.365 19.822 -1.2121 -0.3823 1.7728 33706TIP3 OH255740 7.955 8.227 22.038 0.1493 0.3266 0.7361 33706TIP3 H155741 7.939 8.286 22.111 0.8063 0.0569 1.1075 33706TIP3 H255742 7.961 8.140 22.078 -0.9304 -0.0212 0.1818 33707TIP3 OH255743 2.174 3.625 21.250 0.2472 0.5274 0.0432 33707TIP3 H155744 2.085 3.655 21.229 0.9306 0.9186 -2.6220 33707TIP3 H255745 2.208 3.691 21.310 -0.2606 2.0140 -1.2503 33708TIP3 OH255746 1.017 10.823 2.442 0.4332 -0.0379 -0.1133 33708TIP3 H155747 1.088 10.777 2.484 0.4853 -1.2901 -1.5025 33708TIP3 H255748 1.031 10.915 2.465 2.1456 -0.3316 0.1112 33709TIP3 OH255749 5.161 7.235 0.091 0.6696 0.0249 0.5269 33709TIP3 H155750 5.124 7.179 0.023 0.3714 0.3305 0.4348 33709TIP3 H255751 5.250 7.254 0.060 0.7763 -0.4028 0.5650 33710TIP3 OH255752 10.480 9.069 21.108 -0.2067 -0.2629 0.2295 33710TIP3 H155753 10.496 9.049 21.200 0.1806 -0.6908 0.0728 33710TIP3 H255754 10.566 9.085 21.071 -0.2257 -1.3345 -0.3345 33711TIP3 OH255755 1.718 11.269 21.956 -0.1185 -0.1582 -0.4988 33711TIP3 H155756 1.738 11.215 21.880 -0.2661 -0.3451 -0.4049 33711TIP3 H255757 1.800 11.273 22.006 0.8918 2.3721 -2.1310 33712TIP3 OH255758 5.716 9.611 2.108 0.1282 0.6531 -0.1934 33712TIP3 H155759 5.663 9.593 2.031 -0.6449 -1.5974 0.7847 33712TIP3 H255760 5.656 9.652 2.170 0.8202 2.7514 -0.8022 33713TIP3 OH255761 6.164 10.146 3.120 -0.3715 -0.6778 0.0984 33713TIP3 H155762 6.112 10.216 3.161 1.0843 -0.2245 1.2515 33713TIP3 H255763 6.137 10.067 3.166 -1.3720 -0.7695 -0.5994 33714TIP3 OH255764 2.757 9.533 3.845 -0.1817 0.5537 0.0280 33714TIP3 H155765 2.827 9.589 3.813 1.4419 -0.7784 1.1202 33714TIP3 H255766 2.691 9.536 3.775 2.0853 -0.2109 -2.3227 33715TIP3 OH255767 7.410 8.647 21.314 -0.2836 0.0912 -0.3941 33715TIP3 H155768 7.334 8.686 21.357 -0.7893 -1.1606 -0.1135 33715TIP3 H255769 7.397 8.552 21.324 1.4440 -0.1395 -0.1060 33716TIP3 OH255770 6.559 9.595 3.253 -0.2622 0.0887 0.0215 33716TIP3 H155771 6.536 9.538 3.327 0.3357 -1.6791 -1.0897 33716TIP3 H255772 6.646 9.565 3.226 -0.5152 0.6166 -1.4553 33717TIP3 OH255773 0.990 5.492 21.098 -0.1485 -0.0437 0.3515 33717TIP3 H155774 0.948 5.413 21.132 1.4447 -2.0718 -2.0169 33717TIP3 H255775 0.922 5.558 21.099 -2.2723 -2.1010 0.2347 33718TIP3 OH255776 4.999 11.079 3.444 0.1705 0.9269 0.0912 33718TIP3 H155777 4.977 11.116 3.530 -0.5456 2.1342 -0.5912 33718TIP3 H255778 5.050 11.000 3.465 0.5782 1.5513 1.6117 33719TIP3 OH255779 11.431 5.256 19.624 0.5025 -0.1251 -0.7414 33719TIP3 H155780 11.432 5.286 19.533 2.4377 0.1656 -0.6550 33719TIP3 H255781 11.502 5.304 19.666 0.0723 -0.7613 0.7619 33720TIP3 OH255782 5.013 7.115 21.643 -0.5947 -0.4396 0.3913 33720TIP3 H155783 4.997 7.048 21.576 -0.0779 -0.6427 0.4672 33720TIP3 H255784 4.932 7.118 21.694 -0.7854 -0.6853 0.1062 33721TIP3 OH255785 8.237 1.135 2.988 -0.1847 0.2086 0.1629 33721TIP3 H155786 8.327 1.104 2.976 0.5396 2.2997 -0.2741 33721TIP3 H255787 8.195 1.120 2.903 0.9261 2.6059 -0.9113 33722TIP3 OH255788 10.906 10.868 3.207 0.1594 -0.1411 0.1098 33722TIP3 H155789 10.988 10.844 3.250 0.1987 -0.3425 -0.0736 33722TIP3 H255790 10.912 10.827 3.121 0.7703 1.5716 -0.7041 21PRO N55791 9.505 4.816 15.258 -0.2002 0.5595 -0.2090 21PRO HN155792 9.519 4.763 15.343 2.9153 -0.2754 -1.1216 21PRO HN255793 9.411 4.831 15.225 -0.0931 0.0279 -0.7638 21PRO CD55794 9.577 4.741 15.153 -0.5456 1.0087 0.1484 21PRO HD155795 9.518 4.707 15.065 -0.3575 1.2640 -0.0755 21PRO HD255796 9.624 4.650 15.197 0.2271 1.6639 0.6918 21PRO CA55797 9.568 4.948 15.279 0.7736 0.2759 0.3255 21PRO HA55798 9.569 4.954 15.386 -1.8218 -3.4175 0.7373 21PRO CB55799 9.701 4.950 15.192 -0.0584 0.6378 0.5028 21PRO HB155800 9.782 4.916 15.260 -2.1232 -0.3524 2.6107 21PRO HB255801 9.720 5.051 15.149 -1.7591 0.5543 -0.5175 21PRO CG55802 9.674 4.846 15.094 -0.2258 -0.9695 0.5165 21PRO HG155803 9.638 4.894 15.000 -0.9360 1.9194 2.1367 21PRO HG255804 9.770 4.805 15.055 0.9793 2.5979 -0.6873 21PRO C55805 9.471 5.053 15.241 0.6001 -0.6625 0.5162 21PRO O55806 9.374 5.019 15.170 -0.0215 0.3932 -0.6964 22ALA N55807 9.497 5.179 15.273 -0.1202 -0.7479 -0.0024 22ALA HN55808 9.571 5.204 15.335 -1.2270 -0.4657 1.2341 22ALA CA55809 9.424 5.294 15.235 0.1264 -0.2569 0.3905 22ALA HA55810 9.367 5.285 15.144 -0.5335 4.0159 0.1758 22ALA CB55811 9.324 5.312 15.351 -0.3041 -0.0047 -0.5543 22ALA HB155812 9.252 5.229 15.372 1.9761 -2.0779 -0.4725 22ALA HB255813 9.249 5.393 15.340 0.4782 0.7655 -0.2660 22ALA HB355814 9.379 5.326 15.447 1.4585 -4.2696 -0.7006 22ALA C55815 9.500 5.427 15.235 -0.1356 -0.1548 0.0002 22ALA O55816 9.584 5.447 15.322 -0.1184 -0.2525 0.1713 23PRO N55817 9.462 5.519 15.150 -0.5547 -0.0649 0.0375 23PRO CD55818 9.370 5.497 15.042 -0.3531 -1.0700 0.5274 23PRO HD155819 9.268 5.473 15.078 -0.6364 1.4703 1.6069 23PRO HD255820 9.415 5.420 14.976 0.7418 1.5037 -1.9320 23PRO CA55821 9.465 5.664 15.176 -0.3295 -0.0391 0.0201 23PRO HA55822 9.566 5.700 15.184 -1.1760 2.1186 2.1367 23PRO CB55823 9.381 5.734 15.068 -0.6997 0.6388 0.6366 23PRO HB155824 9.428 5.825 15.024 -1.9518 -0.3522 -3.1506 23PRO HB255825 9.276 5.757 15.094 -1.5169 -1.9238 -0.1117 23PRO CG55826 9.369 5.628 14.964 -0.4445 -0.1181 0.7725 23PRO HG155827 9.267 5.636 14.921 0.3320 0.3151 -1.0582 23PRO HG255828 9.445 5.619 14.884 -2.3114 -0.0762 -1.0758 23PRO C55829 9.413 5.711 15.316 -1.0338 0.2182 0.1925 23PRO O55830 9.304 5.678 15.356 0.5372 0.1042 -0.2691 24LEU N55831 9.485 5.792 15.391 -0.3735 -0.1005 0.1087 24LEU HN55832 9.576 5.818 15.359 0.3947 0.4026 2.4948 24LEU CA55833 9.450 5.843 15.520 -0.0216 0.2540 -0.2379 24LEU HA55834 9.394 5.771 15.579 -2.0980 2.0042 0.0827 24LEU CB55835 9.583 5.882 15.599 0.0254 0.1236 0.3616 24LEU HB155836 9.553 5.929 15.695 0.6983 -0.5585 0.9073 24LEU HB255837 9.646 5.964 15.558 -0.0047 0.3318 0.7226 24LEU CG55838 9.671 5.758 15.621 -0.3978 0.3280 0.3848 24LEU HG55839 9.704 5.716 15.524 -4.6707 -0.3419 -0.9663 24LEU CD155840 9.792 5.796 15.707 0.1828 0.2200 0.7525 24LEU HD1155841 9.875 5.722 15.707 0.9255 1.0414 0.7684 24LEU HD1255842 9.750 5.814 15.808 1.5426 0.0048 1.3799 24LEU HD1355843 9.837 5.893 15.679 -0.2665 0.1854 -0.1366 24LEU CD255844 9.594 5.635 15.687 0.0711 -0.0653 0.5116 24LEU HD2155845 9.524 5.591 15.613 2.1975 0.7299 -2.1280 24LEU HD2255846 9.543 5.661 15.783 -0.8597 1.6021 -0.3724 24LEU HD2355847 9.671 5.559 15.711 -0.1938 -0.3251 0.5517 24LEU C55848 9.356 5.957 15.516 -0.5732 0.8077 0.1794 24LEU O55849 9.281 5.983 15.608 0.0489 0.6067 -0.6072 25PHE N55850 9.352 6.017 15.400 -0.0109 -0.4515 -0.2881 25PHE HN55851 9.407 5.983 15.324 -1.7641 -0.5228 -1.5846 25PHE CA55852 9.252 6.123 15.364 -0.3622 -0.2300 0.1533 25PHE HA55853 9.162 6.113 15.424 -1.1292 2.4873 -0.3770 25PHE CB55854 9.315 6.259 15.385 -0.5246 0.0874 -0.2272 25PHE HB155855 9.363 6.266 15.485 -2.4789 1.6399 0.6654 25PHE HB255856 9.234 6.335 15.391 -0.9874 -0.4770 1.2140 25PHE CG55857 9.416 6.305 15.280 0.7390 0.7042 -0.9143 25PHE CD155858 9.378 6.372 15.160 0.6012 0.1629 0.6973 25PHE HD155859 9.278 6.396 15.126 -0.2829 -2.9183 0.8061 25PHE CE155860 9.477 6.417 15.075 -0.3812 0.3627 -0.1682 25PHE HE155861 9.466 6.476 14.986 1.4973 1.1955 0.1071 25PHE CZ55862 9.614 6.402 15.112 0.4199 -1.3013 -1.1222 25PHE HZ55863 9.692 6.447 15.052 1.0214 -1.0984 -0.2058 25PHE CD255864 9.548 6.282 15.306 -0.0054 0.0927 0.6999 25PHE HD255865 9.581 6.238 15.399 0.9467 -0.0620 0.3021 25PHE CE255866 9.644 6.341 15.236 -0.0056 0.0684 -0.1086 25PHE HE255867 9.748 6.355 15.262 -0.3754 0.0008 1.4569 25PHE C55868 9.216 6.098 15.213 -0.7384 0.0789 -0.0315 25PHE O55869 9.297 6.037 15.143 0.1787 -0.0141 0.2553 26ASP N55870 9.107 6.154 15.167 0.0023 0.7129 -0.0032 26ASP HN55871 9.046 6.193 15.235 1.3054 2.6460 0.1577 26ASP CA55872 9.067 6.147 15.029 0.0509 -0.0574 0.1642 26ASP HA55873 9.157 6.144 14.969 -0.2398 -0.1463 -0.2728 26ASP CB55874 9.021 6.002 14.980 0.3335 -0.1366 0.1497 26ASP HB155875 9.085 5.925 15.029 -0.1210 -0.2123 0.6332 26ASP HB255876 9.049 6.003 14.873 2.9543 -2.0236 0.6934 26ASP CG55877 8.873 5.974 15.011 0.1658 -0.1402 0.3320 26ASP OD155878 8.812 5.888 14.943 -0.1034 -0.7111 0.6645 26ASP OD255879 8.817 6.031 15.107 -0.0173 0.1879 -0.1014 26ASP C55880 9.002 6.264 14.961 -0.1568 0.1674 -0.1922 26ASP O55881 9.035 6.388 14.980 0.7486 0.4158 0.2164 27VAL N55882 8.916 6.240 14.855 0.1966 0.3325 0.1850 27VAL HN55883 8.901 6.144 14.831 2.2385 -0.4088 1.5669 27VAL CA55884 8.885 6.334 14.746 0.2545 0.0173 -0.4841 27VAL HA55885 8.971 6.395 14.724 1.7526 -1.9956 -0.5457 27VAL CB55886 8.832 6.266 14.623 0.3527 0.3172 -1.3722 27VAL HB55887 8.775 6.333 14.556 1.0649 3.9069 1.2894 27VAL CG155888 8.950 6.206 14.553 0.0573 -0.2303 0.1474 27VAL HG1155889 8.933 6.178 14.446 -0.4777 -2.4644 0.7592 27VAL HG1255890 8.991 6.111 14.595 0.8173 -0.2385 -0.5710 27VAL HG1355891 9.029 6.283 14.539 1.1873 -0.9128 2.2822 27VAL CG255892 8.733 6.159 14.671 0.6764 0.3566 0.1904 27VAL HG2155893 8.792 6.075 14.715 -1.6971 -1.1060 0.8115 27VAL HG2255894 8.675 6.118 14.585 1.2773 0.7597 -0.4053 27VAL HG2355895 8.665 6.201 14.748 1.1890 0.4663 0.5827 27VAL C55896 8.778 6.424 14.796 0.2065 -0.7164 0.7792 27VAL O55897 8.756 6.527 14.726 -0.5255 -0.0890 -0.2835 28GLY N55898 8.710 6.391 14.911 0.5193 -0.6636 -0.3090 28GLY HN55899 8.735 6.302 14.948 0.8971 -0.7655 -0.7967 28GLY CA55900 8.622 6.487 14.987 0.5077 0.2209 0.0384 28GLY HA155901 8.562 6.426 15.052 0.8081 -0.5290 -0.3715 28GLY HA255902 8.564 6.548 14.919 1.6379 0.0724 -1.0982 28GLY C55903 8.697 6.582 15.073 -0.2720 -0.6066 0.0472 28GLY O55904 8.638 6.682 15.112 0.0353 -0.0431 0.6039 29GLU N55905 8.819 6.555 15.115 -0.0770 0.4538 0.1767 29GLU HN55906 8.867 6.469 15.096 0.0744 0.5705 0.0270 29GLU CA55907 8.899 6.649 15.191 0.3564 -0.8994 -0.7747 29GLU HA55908 8.830 6.685 15.266 -1.1335 -1.7405 -1.6895 29GLU CB55909 9.030 6.600 15.266 0.7202 -0.3525 -0.6651 29GLU HB155910 9.095 6.685 15.295 0.0937 -0.3576 0.8693 29GLU HB255911 9.072 6.530 15.191 -0.2976 1.0105 -2.5853 29GLU CG55912 8.994 6.521 15.399 0.2098 0.2422 0.0336 29GLU HG155913 8.930 6.587 15.461 0.1464 -0.5811 0.8612 29GLU HG255914 9.086 6.508 15.460 0.9618 -2.5737 -1.5133 29GLU CD55915 8.917 6.391 15.396 0.0598 0.5957 0.0801 29GLU OE155916 8.977 6.283 15.362 -0.5003 -0.1766 0.3933 29GLU OE255917 8.792 6.395 15.415 -0.1953 0.4031 -0.0540 29GLU C55918 8.950 6.769 15.104 0.1274 0.3275 -0.0985 29GLU O55919 8.970 6.878 15.157 0.7515 -0.0575 0.5136 30LEU N55920 8.964 6.749 14.970 -0.0107 -0.2159 0.2421 30LEU HN55921 8.946 6.657 14.937 0.2078 0.3544 -1.5515 30LEU CA55922 8.997 6.845 14.870 -0.2711 -0.2113 -0.1841 30LEU HA55923 9.084 6.900 14.903 1.6439 -3.7461 1.1464 30LEU CB55924 9.032 6.783 14.731 -0.2044 0.4376 -0.3420 30LEU HB155925 9.089 6.859 14.674 -0.0763 -0.7401 -1.8503 30LEU HB255926 8.939 6.755 14.676 0.7201 -0.6063 -1.4200 30LEU CG55927 9.116 6.648 14.727 0.3829 -0.4746 -0.0788 30LEU HG55928 9.047 6.580 14.781 1.9118 -2.9608 -1.0869 30LEU CD155929 9.147 6.581 14.586 -0.1994 -0.3330 -0.0628 30LEU HD1155930 9.049 6.546 14.547 -0.4377 -0.3332 0.5248 30LEU HD1255931 9.220 6.497 14.587 -0.6513 -0.7242 0.8024 30LEU HD1355932 9.189 6.654 14.514 0.4499 -0.8506 -0.2199 30LEU CD255933 9.238 6.675 14.812 -0.9413 -0.0435 0.1858 30LEU HD2155934 9.314 6.743 14.766 0.0276 -1.0467 0.2566 30LEU HD2255935 9.291 6.580 14.835 1.6754 0.6022 -2.4121 30LEU HD2355936 9.212 6.709 14.914 -2.5445 0.0152 -0.2170 30LEU C55937 8.894 6.950 14.846 0.3750 0.2163 0.0207 30LEU O55938 8.908 7.056 14.786 -0.8574 0.1104 -0.5165 31LYS N55939 8.773 6.934 14.909 0.1504 0.1923 0.2004 31LYS HN55940 8.743 6.852 14.957 -0.6260 0.7653 0.7046 31LYS CA55941 8.659 7.018 14.904 -0.3394 -0.5193 0.5267 31LYS HA55942 8.681 7.087 14.824 0.7575 -0.0508 1.2105 31LYS CB55943 8.537 6.928 14.881 -0.5090 -0.5254 0.3443 31LYS HB155944 8.458 7.005 14.898 0.4986 0.8096 -0.7650 31LYS HB255945 8.537 6.847 14.956 2.1153 -0.9507 -0.0492 31LYS CG55946 8.525 6.863 14.738 0.0368 -0.5158 0.3097 31LYS HG155947 8.417 6.839 14.727 -0.1236 1.1133 -2.4997 31LYS HG255948 8.589 6.773 14.723 -1.3369 -1.4417 -0.2140 31LYS CD55949 8.566 6.960 14.620 0.3572 0.8148 0.1655 31LYS HD155950 8.671 6.993 14.635 0.1428 1.3976 0.4274 31LYS HD255951 8.513 7.058 14.618 2.4195 1.9962 -2.8081 31LYS CE55952 8.557 6.896 14.476 -0.4513 -0.1243 -0.2018 31LYS HE155953 8.594 6.792 14.477 -0.1686 -0.1232 3.2753 31LYS HE255954 8.636 6.941 14.412 1.9190 -1.2596 1.7802 31LYS NZ55955 8.427 6.901 14.409 0.3731 0.2887 -0.1718 31LYS HZ155956 8.355 6.865 14.475 1.7929 -2.0931 0.2057 31LYS HZ255957 8.427 6.841 14.324 0.5973 -0.9872 0.6915 31LYS HZ355958 8.405 6.998 14.380 -2.3643 -1.0579 -3.2462 31LYS C55959 8.653 7.097 15.036 -0.4431 0.1637 0.4192 31LYS O55960 8.564 7.088 15.120 -0.3981 0.2434 0.3236 32LEU N55961 8.751 7.194 15.044 0.0292 0.5256 0.3450 32LEU HN55962 8.792 7.203 14.954 -1.3487 -0.9158 -0.4630 32LEU CA55963 8.810 7.247 15.160 0.0585 0.2284 0.4592 32LEU HA55964 8.838 7.171 15.232 -1.4722 -1.1080 -0.2811 32LEU CB55965 8.930 7.346 15.136 0.4708 0.8127 0.0629 32LEU HB155966 8.964 7.367 15.240 -0.1251 -2.6538 1.0879 32LEU HB255967 8.886 7.436 15.087 -1.7190 -0.9682 -1.4188 32LEU CG55968 9.030 7.301 15.037 0.2858 -0.4672 0.2184 32LEU HG55969 8.974 7.287 14.942 -1.2198 1.0711 0.8444 32LEU CD155970 9.138 7.404 15.022 0.1980 -0.0101 -0.1933 32LEU HD1155971 9.202 7.407 15.114 -0.2137 -1.0812 0.1452 32LEU HD1255972 9.100 7.509 15.025 2.0302 0.7146 -0.8839 32LEU HD1355973 9.195 7.383 14.929 -2.4109 0.3107 -1.9431 32LEU CD255974 9.093 7.172 15.066 -0.6085 -0.2662 0.5229 32LEU HD2155975 9.160 7.172 15.154 -0.2482 -0.6248 0.2548 32LEU HD2255976 9.142 7.121 14.980 -2.0914 -0.8173 -0.0301 32LEU HD2355977 9.019 7.089 15.074 -1.5746 0.2313 -2.1427 32LEU C55978 8.702 7.322 15.241 0.6282 0.2789 0.5420 32LEU O55979 8.678 7.307 15.358 0.2913 -0.1770 -0.5744 33TRP N55980 8.632 7.408 15.156 0.3227 0.1823 -0.0514 33TRP HN55981 8.673 7.424 15.066 -0.5071 -2.2609 -0.9525 33TRP CA55982 8.524 7.500 15.202 0.6089 -0.4480 0.9292 33TRP HA55983 8.567 7.560 15.281 -1.3987 0.1262 1.6449 33TRP CB55984 8.481 7.588 15.084 0.1887 0.0508 0.4769 33TRP HB155985 8.435 7.527 15.004 1.0611 -0.4290 0.3245 33TRP HB255986 8.573 7.644 15.054 0.4562 0.0752 1.3305 33TRP CG55987 8.382 7.695 15.111 0.4549 -0.1318 0.0004 33TRP CD155988 8.398 7.834 15.118 0.1803 0.4439 -0.4941 33TRP HD155989 8.495 7.880 15.131 1.0760 -1.6841 0.9279 33TRP NE155990 8.274 7.892 15.122 -0.2733 0.1773 -0.2883 33TRP HE155991 8.242 7.984 15.111 -2.4097 -0.5315 -0.5592 33TRP CE255992 8.177 7.802 15.115 -0.4842 -0.0827 0.3428 33TRP CD255993 8.235 7.674 15.109 0.3956 0.2663 0.8376 33TRP CE355994 8.154 7.568 15.090 0.5319 -0.1964 0.5034 33TRP HE355995 8.200 7.470 15.087 2.2661 0.5473 1.3556 33TRP CZ355996 8.015 7.584 15.100 -0.4440 -0.2596 0.3748 33TRP HZ355997 7.952 7.499 15.078 0.6769 -0.5645 -2.0282 33TRP CZ255998 8.039 7.826 15.107 -0.0683 0.6107 -0.1123 33TRP HZ255999 8.007 7.929 15.112 1.9005 1.2518 0.3198 33TRP CH256000 7.955 7.710 15.104 0.5623 -0.5284 0.0229 33TRP HH256001 7.848 7.723 15.104 0.4908 -1.0888 -0.2094 33TRP C56002 8.410 7.428 15.266 -0.8135 0.8028 -0.1697 33TRP O56003 8.367 7.470 15.368 0.8470 -0.5029 -0.6535 34SER N56004 8.360 7.313 15.212 -0.6473 -0.3246 -0.1254 34SER HN56005 8.392 7.278 15.125 0.2019 -1.3865 0.5829 34SER CA56006 8.265 7.240 15.289 0.3688 0.2419 0.6399 34SER HA56007 8.193 7.307 15.332 0.9666 0.8456 0.7227 34SER CB56008 8.190 7.133 15.213 -0.0491 0.0749 -0.2440 34SER HB156009 8.153 7.055 15.282 2.7898 -2.6026 -1.5483 34SER HB256010 8.261 7.078 15.148 0.4779 0.3606 0.0814 34SER OG56011 8.091 7.196 15.137 0.0076 -0.4067 -0.0206 34SER HG156012 8.112 7.188 15.043 0.6160 -2.3530 0.2327 34SER C56013 8.322 7.175 15.413 -0.6768 0.0889 -0.1481 34SER O56014 8.256 7.172 15.515 -0.2027 0.1164 -0.5946 35PHE N56015 8.443 7.109 15.402 0.2154 -0.1340 0.1602 35PHE HN56016 8.480 7.112 15.309 -0.6611 -2.6836 -0.3657 35PHE CA56017 8.511 7.035 15.504 0.3583 0.3776 -0.4535 35PHE HA56018 8.445 6.957 15.539 0.1103 1.1642 0.8836 35PHE CB56019 8.634 6.976 15.427 0.4338 0.3904 -0.0530 35PHE HB156020 8.681 7.051 15.360 2.4270 -2.2833 -1.8642 35PHE HB256021 8.595 6.907 15.350 1.2106 0.0017 -0.1084 35PHE CG56022 8.736 6.902 15.507 -0.4525 -0.3565 -0.0507 35PHE CD156023 8.705 6.790 15.583 0.0443 -0.9632 -0.0277 35PHE HD156024 8.600 6.764 15.587 -0.5015 0.8840 -1.2713 35PHE CE156025 8.792 6.728 15.665 0.1780 0.8932 0.1886 35PHE HE156026 8.769 6.637 15.719 -2.5115 0.0479 -2.1317 35PHE CZ56027 8.930 6.769 15.666 0.7344 0.4076 -0.2218 35PHE HZ56028 9.001 6.724 15.733 -1.0995 -2.2742 0.0896 35PHE CD256029 8.868 6.946 15.512 -0.7204 -0.1109 0.1637 35PHE HD256030 8.890 7.036 15.457 -0.8405 -1.2179 -1.7956 35PHE CE256031 8.969 6.881 15.587 0.2501 -0.3751 -0.2015 35PHE HE256032 9.069 6.920 15.590 -0.4795 1.6558 3.1048 35PHE C56033 8.544 7.106 15.638 -0.1055 0.3045 0.0293 35PHE O56034 8.523 7.053 15.747 -0.4104 0.0825 0.0196 36PHE N56035 8.590 7.233 15.628 0.2696 -0.1958 0.3898 36PHE HN56036 8.610 7.272 15.538 -2.2680 3.1907 1.0607 36PHE CA56037 8.613 7.321 15.744 0.4234 0.2215 -0.1280 36PHE HA56038 8.678 7.270 15.814 0.9084 0.9054 -0.0737 36PHE CB56039 8.665 7.462 15.698 0.2540 0.0599 -0.0758 36PHE HB156040 8.657 7.533 15.783 -4.6615 0.7142 -0.7880 36PHE HB256041 8.591 7.495 15.622 0.6247 1.0354 -0.0242 36PHE CG56042 8.802 7.463 15.642 -0.4259 -0.8695 -0.1635 36PHE CD156043 8.888 7.357 15.648 -0.4401 0.3355 -0.3446 36PHE HD156044 8.865 7.256 15.680 -0.5966 0.6658 0.6135 36PHE CE156045 9.013 7.371 15.578 0.3105 0.9168 -0.0302 36PHE HE156046 9.070 7.279 15.578 -2.4384 -0.9338 -1.7337 36PHE CZ56047 9.056 7.496 15.526 -0.4899 -0.6469 -0.7138 36PHE HZ56048 9.150 7.506 15.473 -0.1750 -0.7985 -0.1849 36PHE CD256049 8.843 7.588 15.588 -0.0682 0.1479 0.4860 36PHE HD256050 8.782 7.675 15.604 -0.4375 -0.2877 1.5033 36PHE CE256051 8.965 7.606 15.519 0.1336 0.2451 -0.4573 36PHE HE256052 8.995 7.702 15.480 -2.4331 1.2853 -0.1074 36PHE C56053 8.484 7.340 15.817 -0.1628 -0.0557 -0.0962 36PHE O56054 8.476 7.326 15.938 1.0415 -0.6843 0.3170 37ARG N56055 8.376 7.349 15.735 0.0021 -0.3505 -0.3785 37ARG HN56056 8.383 7.338 15.637 3.9278 0.5892 -0.3958 37ARG CA56057 8.250 7.376 15.793 0.4821 -0.2157 0.2678 37ARG HA56058 8.256 7.444 15.877 0.2885 -0.2474 0.3085 37ARG CB56059 8.171 7.446 15.684 -0.8995 0.2365 0.1436 37ARG HB156060 8.061 7.440 15.701 -1.2970 0.2767 -2.0536 37ARG HB256061 8.191 7.392 15.589 2.0688 0.4886 0.5525 37ARG CG56062 8.215 7.593 15.665 0.9071 0.5152 0.6793 37ARG HG156063 8.326 7.602 15.668 1.4728 -4.2218 1.6471 37ARG HG256064 8.174 7.651 15.751 -0.7258 0.2206 0.1350 37ARG CD56065 8.157 7.666 15.542 0.0541 0.3096 -0.3326 37ARG HD156066 8.049 7.668 15.567 0.5152 -0.9001 2.0938 37ARG HD256067 8.168 7.611 15.446 -2.6026 -1.7291 0.4033 37ARG NE56068 8.203 7.807 15.540 0.0855 -0.5867 0.6956 37ARG HE56069 8.143 7.880 15.572 2.4304 0.6133 2.6654 37ARG CZ56070 8.327 7.844 15.505 0.3762 0.3521 -0.1213 37ARG NH156071 8.380 7.955 15.535 1.1176 -0.1676 -0.1387 37ARG HH1156072 8.326 8.020 15.589 0.7813 0.1451 -0.8296 37ARG HH1256073 8.479 7.968 15.526 0.7058 3.2476 -1.2157 37ARG NH256074 8.405 7.753 15.448 0.5797 0.4319 0.0273 37ARG HH2156075 8.358 7.667 15.429 -0.1159 0.0458 2.9591 37ARG HH2256076 8.496 7.786 15.422 0.5727 1.1981 0.9262 37ARG C56077 8.188 7.253 15.857 0.4751 -0.3942 0.3234 37ARG O56078 8.121 7.262 15.960 -0.2275 0.5633 0.4855 38ALA N56079 8.221 7.136 15.807 -0.5309 0.0791 0.2500 38ALA HN56080 8.268 7.133 15.719 1.5980 -0.4661 1.3318 38ALA CA56081 8.179 7.009 15.861 0.8097 0.4467 -0.2367 38ALA HA56082 8.072 7.017 15.875 1.2109 1.5819 2.9431 38ALA CB56083 8.208 6.891 15.774 -0.4091 0.7770 -0.7237 38ALA HB156084 8.151 6.895 15.679 -0.3006 4.2717 -0.7724 38ALA HB256085 8.178 6.795 15.821 -2.4659 1.0262 -1.4445 38ALA HB356086 8.317 6.894 15.752 0.2913 -1.4911 1.8314 38ALA C56087 8.238 6.990 16.007 0.5580 -0.0382 0.4648 38ALA O56088 8.182 6.920 16.092 0.3240 -0.3355 -0.1645 39LEU N56089 8.361 7.034 16.030 -0.3997 -0.1013 -0.0481 39LEU HN56090 8.400 7.082 15.952 1.2932 -0.3890 0.5721 39LEU CA56091 8.415 7.028 16.166 -0.4769 0.0221 -0.2245 39LEU HA56092 8.417 6.932 16.216 -0.5546 0.8315 1.4125 39LEU CB56093 8.557 7.084 16.172 0.0382 -0.1222 0.0366 39LEU HB156094 8.601 7.060 16.271 -0.3489 1.2024 0.5591 39LEU HB256095 8.552 7.195 16.160 -2.6171 0.1264 2.3155 39LEU CG56096 8.657 7.030 16.078 -0.4606 0.1498 0.3530 39LEU HG56097 8.608 7.050 15.980 0.5855 -2.6932 -0.8449 39LEU CD156098 8.793 7.088 16.086 0.1286 0.2451 0.1507 39LEU HD1156099 8.835 7.043 16.179 -2.5136 -1.7557 0.4882 39LEU HD1256100 8.789 7.198 16.099 -0.3155 0.5444 -2.2121 39LEU HD1356101 8.854 7.072 15.995 0.3775 -1.5544 0.5896 39LEU CD256102 8.671 6.878 16.085 -0.1347 0.0804 0.2561 39LEU HD2156103 8.572 6.828 16.076 -0.3513 0.8302 -3.3036 39LEU HD2256104 8.717 6.844 16.180 0.1549 0.0669 0.1098 39LEU HD2356105 8.737 6.857 15.998 -0.0432 1.5941 -0.0633 39LEU C56106 8.332 7.120 16.263 0.2728 0.0658 0.2190 39LEU O56107 8.294 7.092 16.374 0.1464 -0.1098 0.2082 40ILE N56108 8.301 7.242 16.214 0.0528 -0.2885 0.7179 40ILE HN56109 8.337 7.273 16.127 0.8821 -1.0164 0.7885 40ILE CA56110 8.219 7.338 16.285 -0.2328 0.5891 -0.5085 40ILE HA56111 8.268 7.361 16.378 -1.6448 1.8567 -0.0201 40ILE CB56112 8.208 7.474 16.222 0.0137 -0.1237 -0.3749 40ILE HB56113 8.175 7.482 16.116 -0.5685 0.7152 -0.1512 40ILE CG256114 8.099 7.560 16.291 -0.0460 -0.3848 0.5161 40ILE HG2156115 7.993 7.529 16.281 -0.0172 -0.6711 1.0304 40ILE HG2256116 8.102 7.665 16.255 0.5366 0.1893 2.1368 40ILE HG2356117 8.116 7.567 16.401 -0.4703 -2.2329 0.7283 40ILE CG156118 8.353 7.537 16.216 0.4378 -0.8509 -0.4217 40ILE HG1156119 8.424 7.462 16.175 2.2225 1.4258 -1.7546 40ILE HG1256120 8.383 7.567 16.319 1.1747 -0.4200 -0.7553 40ILE CD56121 8.359 7.661 16.120 -0.3689 -0.5070 -0.0638 40ILE HD156122 8.286 7.734 16.161 -1.3499 -0.9787 -0.9238 40ILE HD256123 8.355 7.634 16.013 3.4505 0.5242 -0.6198 40ILE HD356124 8.463 7.701 16.118 0.9078 -3.5472 -1.5655 40ILE C56125 8.090 7.277 16.333 0.0966 -0.4873 -0.3081 40ILE O56126 8.071 7.282 16.457 0.2318 0.1606 -0.5344 41ALA N56127 8.013 7.211 16.247 -0.2318 -0.0042 0.7621 41ALA HN56128 8.039 7.208 16.150 0.2219 0.5425 0.8605 41ALA CA56129 7.899 7.137 16.288 0.3562 0.1321 -0.4472 41ALA HA56130 7.824 7.206 16.324 -0.6378 -1.6842 1.1413 41ALA CB56131 7.848 7.065 16.157 -0.1254 0.4425 0.3401 41ALA HB156132 7.908 6.973 16.139 -0.3131 0.7234 -2.0693 41ALA HB256133 7.872 7.120 16.063 1.2875 1.3684 1.2060 41ALA HB356134 7.742 7.031 16.165 0.0254 0.1079 1.0034 41ALA C56135 7.919 7.033 16.399 0.0358 -0.5403 -0.1285 41ALA O56136 7.857 7.033 16.503 -0.2876 -0.0980 -0.1486 42GLU N56137 8.028 6.947 16.386 0.7048 0.1084 0.4963 42GLU HN56138 8.086 6.943 16.305 -1.4107 0.2768 -1.1114 42GLU CA56139 8.071 6.850 16.483 0.0563 0.5799 -0.5777 42GLU HA56140 7.987 6.785 16.503 1.6411 -1.1132 0.8376 42GLU CB56141 8.184 6.769 16.437 -0.3089 0.3434 0.8936 42GLU HB156142 8.216 6.702 16.520 -0.3022 0.2332 0.8025 42GLU HB256143 8.268 6.835 16.406 -1.0301 1.2757 0.8998 42GLU CG56144 8.148 6.675 16.316 0.3707 -0.2762 0.4743 42GLU HG156145 8.237 6.625 16.272 0.2667 -1.4291 1.5192 42GLU HG256146 8.091 6.732 16.239 -0.3602 -0.6390 0.7369 42GLU CD56147 8.056 6.554 16.353 0.4830 0.3380 0.9182 42GLU OE156148 8.078 6.468 16.439 0.2150 0.2366 -0.5757 42GLU OE256149 7.959 6.545 16.273 1.1011 -0.5411 0.6378 42GLU C56150 8.104 6.915 16.615 -0.3612 0.0057 0.1079 42GLU O56151 8.063 6.864 16.720 -0.2526 -0.0841 -0.2163 43PHE N56152 8.182 7.027 16.614 -0.4375 -0.1233 -0.3214 43PHE HN56153 8.224 7.057 16.529 1.0404 -0.0753 0.4019 43PHE CA56154 8.213 7.102 16.734 0.3112 -0.4397 -0.4350 43PHE HA56155 8.269 7.040 16.802 -0.2731 -2.5733 -1.8195 43PHE CB56156 8.310 7.216 16.687 0.2589 0.0626 -0.4114 43PHE HB156157 8.262 7.263 16.599 -1.0160 -0.6290 -0.1083 43PHE HB256158 8.404 7.161 16.665 -0.4023 -0.4849 -1.9910 43PHE CG56159 8.343 7.327 16.791 0.0160 -0.2412 0.3642 43PHE CD156160 8.386 7.458 16.734 0.5671 0.2682 0.0853 43PHE HD156161 8.379 7.472 16.627 -1.6187 -0.6617 0.0568 43PHE CE156162 8.418 7.566 16.821 1.0563 0.8994 0.5741 43PHE HE156163 8.453 7.659 16.779 1.3003 0.6380 0.1965 43PHE CZ56164 8.397 7.551 16.961 0.1214 -0.0344 -0.0867 43PHE HZ56165 8.409 7.635 17.028 -0.9217 1.5686 -1.8167 43PHE CD256166 8.335 7.311 16.929 -0.3379 -0.1897 0.2072 43PHE HD256167 8.334 7.207 16.958 3.8326 -0.3709 0.3219 43PHE CE256168 8.367 7.419 17.009 0.4212 -0.4991 -0.3673 43PHE HE256169 8.383 7.402 17.114 0.3125 -2.5731 -0.6458 43PHE C56170 8.085 7.160 16.810 -0.3556 0.6073 -0.3382 43PHE O56171 8.061 7.133 16.934 0.0394 0.8628 -0.1230 44ILE N56172 8.004 7.227 16.734 0.1894 -0.2493 0.2941 44ILE HN56173 8.021 7.228 16.636 0.0992 -0.8877 0.2635 44ILE CA56174 7.875 7.277 16.789 -0.3397 -0.2228 0.3330 44ILE HA56175 7.904 7.326 16.881 0.5995 1.2687 -0.7032 44ILE CB56176 7.816 7.378 16.697 -0.9106 0.1752 0.2593 44ILE HB56177 7.811 7.327 16.598 -1.0776 -1.7578 1.2163 44ILE CG256178 7.671 7.407 16.745 0.3131 0.4726 0.1196 44ILE HG2156179 7.673 7.475 16.833 0.4762 1.2277 -0.4579 44ILE HG2256180 7.607 7.316 16.746 1.2990 -0.2473 1.9694 44ILE HG2356181 7.625 7.464 16.661 0.0958 -1.0170 -0.8004 44ILE CG156182 7.913 7.499 16.681 0.3679 0.1029 0.5253 44ILE HG1156183 7.880 7.545 16.585 -0.6495 -0.8549 0.3758 44ILE HG1256184 8.016 7.468 16.655 1.5796 1.8731 2.9133 44ILE CD56185 7.910 7.602 16.791 -0.9986 0.4765 0.3230 44ILE HD156186 7.985 7.681 16.769 -0.6894 -0.1282 -0.8867 44ILE HD256187 7.935 7.561 16.891 -0.4169 -1.9676 -0.7499 44ILE HD356188 7.810 7.648 16.804 -1.4199 0.6892 -2.8016 44ILE C56189 7.774 7.171 16.834 0.3689 -0.4625 -0.0473 44ILE O56190 7.721 7.189 16.938 0.2276 -0.2989 -0.2430 45ALA N56191 7.746 7.067 16.754 -1.2290 0.4392 -0.6802 45ALA HN56192 7.778 7.061 16.660 -2.1388 0.6080 -1.0086 45ALA CA56193 7.670 6.953 16.815 -0.4492 -0.1837 0.0120 45ALA HA56194 7.577 6.995 16.849 0.8724 3.2488 -0.2467 45ALA CB56195 7.646 6.856 16.701 0.0696 0.2957 -0.1760 45ALA HB156196 7.581 6.917 16.634 -0.6335 0.0924 0.3097 45ALA HB256197 7.587 6.766 16.727 1.5224 -0.6213 0.0708 45ALA HB356198 7.742 6.825 16.653 0.3061 -1.3853 1.3043 45ALA C56199 7.729 6.877 16.932 0.4247 0.0714 0.1739 45ALA O56200 7.661 6.843 17.026 0.2751 0.1270 0.0964 46THR N56201 7.860 6.856 16.936 -0.7949 0.1679 -0.3156 46THR HN56202 7.920 6.890 16.864 -2.1028 1.4760 -0.8406 46THR CA56203 7.918 6.800 17.057 -0.8510 0.1924 -0.8771 46THR HA56204 7.858 6.711 17.070 -1.0529 -0.1590 -3.5529 46THR CB56205 8.058 6.743 17.029 0.5279 0.0315 -0.4016 46THR HB56206 8.131 6.827 17.030 -1.4107 1.7968 -0.8777 46THR OG156207 8.060 6.678 16.906 -0.7510 0.0687 -0.3523 46THR HG156208 8.052 6.747 16.839 -0.4352 -0.1590 -0.6237 46THR CG256209 8.091 6.635 17.139 -0.2588 -0.1613 -0.2324 46THR HG2156210 8.172 6.572 17.098 0.2701 0.7830 -0.6657 46THR HG2256211 8.001 6.570 17.149 -0.6912 0.2273 -1.4246 46THR HG2356212 8.121 6.680 17.236 -0.7932 1.3745 -0.7536 46THR C56213 7.909 6.885 17.182 0.5140 -0.9418 -0.7204 46THR O56214 7.879 6.836 17.288 0.5316 -0.3430 -0.1663 47LEU N56215 7.920 7.017 17.162 0.0073 -0.6707 0.5751 47LEU HN56216 7.964 7.047 17.078 -1.7139 -0.7627 -0.3999 47LEU CA56217 7.891 7.115 17.259 0.0253 -0.1304 -0.6274 47LEU HA56218 7.950 7.101 17.348 -2.7954 -1.2431 1.2108 47LEU CB56219 7.928 7.248 17.193 0.3513 0.4601 0.2302 47LEU HB156220 7.887 7.257 17.091 1.4773 -0.4707 -0.3329 47LEU HB256221 8.038 7.240 17.176 0.5604 1.6705 0.8620 47LEU CG56222 7.898 7.381 17.270 -0.4758 -0.1990 -0.6582 47LEU HG56223 7.948 7.393 17.368 3.2067 2.9355 -2.6361 47LEU CD156224 7.964 7.493 17.187 -0.1770 0.3645 -0.1589 47LEU HD1156225 8.070 7.476 17.161 -0.5357 -0.3414 -1.2336 47LEU HD1256226 7.949 7.588 17.244 1.1488 0.5758 -0.1276 47LEU HD1356227 7.902 7.501 17.095 -1.5745 -0.6259 0.6592 47LEU CD256228 7.746 7.424 17.282 -0.1476 0.1715 -0.1096 47LEU HD2156229 7.684 7.366 17.353 -1.6819 -3.5855 -4.0552 47LEU HD2256230 7.702 7.418 17.180 0.7639 -2.9274 -0.4061 47LEU HD2356231 7.741 7.529 17.319 -0.1451 0.2169 -0.2360 47LEU C56232 7.750 7.112 17.307 0.3357 0.4303 -0.2946 47LEU O56233 7.717 7.094 17.428 0.2210 0.6969 0.0939 48LEU N56234 7.653 7.105 17.214 -0.1161 1.3450 -0.7647 48LEU HN56235 7.682 7.107 17.119 1.3770 1.9100 -0.3366 48LEU CA56236 7.512 7.092 17.244 -0.4609 0.2707 -0.1462 48LEU HA56237 7.486 7.167 17.318 0.5260 -1.0949 1.6691 48LEU CB56238 7.430 7.114 17.123 -1.4070 0.0684 -0.7547 48LEU HB156239 7.327 7.081 17.148 -1.3188 0.5429 0.2945 48LEU HB256240 7.466 7.046 17.042 0.0966 -0.1070 0.0174 48LEU CG56241 7.420 7.256 17.067 0.0021 -0.4200 0.6068 48LEU HG56242 7.516 7.294 17.025 -0.7638 1.9447 0.8382 48LEU CD156243 7.329 7.250 16.942 0.9741 0.1213 -0.4814 48LEU HD1156244 7.374 7.176 16.873 -1.1970 -0.9492 -0.8491 48LEU HD1256245 7.332 7.351 16.896 -0.4102 0.2196 -0.3884 48LEU HD1356246 7.224 7.233 16.975 1.3823 0.4563 1.0696 48LEU CD256247 7.375 7.360 17.167 0.7400 -0.3115 0.4476 48LEU HD2156248 7.352 7.454 17.112 -0.4772 -0.4262 0.7396 48LEU HD2256249 7.453 7.379 17.243 1.5998 1.1664 -0.7378 48LEU HD2356250 7.282 7.331 17.220 -1.3492 1.6457 -1.8288 48LEU C56251 7.469 6.960 17.309 0.1360 -0.4756 0.1274 48LEU O56252 7.384 6.964 17.394 0.9224 -0.1670 0.0569 49PHE N56253 7.521 6.844 17.272 -0.1362 0.2553 -0.2497 49PHE HN56254 7.587 6.830 17.199 0.9748 0.1970 0.7362 49PHE CA56255 7.489 6.717 17.338 0.6116 1.1075 -0.3411 49PHE HA56256 7.381 6.711 17.336 0.5068 2.6851 -1.2348 49PHE CB56257 7.572 6.604 17.270 -0.0277 -0.1192 -0.3795 49PHE HB156258 7.675 6.636 17.298 0.0950 -1.7983 1.2763 49PHE HB256259 7.574 6.597 17.159 1.5584 1.4957 -0.4991 49PHE CG56260 7.544 6.464 17.329 -1.1738 -0.0334 0.8092 49PHE CD156261 7.417 6.411 17.337 -0.4139 0.0785 0.3262 49PHE HD156262 7.333 6.468 17.298 2.0593 3.5061 -0.4762 49PHE CE156263 7.398 6.288 17.400 0.5725 -0.8359 0.0855 49PHE HE156264 7.296 6.252 17.408 -0.0837 0.4812 -1.5484 49PHE CZ56265 7.512 6.214 17.439 0.6181 0.0272 0.4898 49PHE HZ56266 7.495 6.112 17.470 1.7258 -0.6579 -1.0309 49PHE CD256267 7.660 6.392 17.372 0.3334 -0.1927 0.2961 49PHE HD256268 7.761 6.428 17.364 2.1262 -4.4313 1.5088 49PHE CE256269 7.639 6.272 17.443 -0.5131 0.9392 0.4474 49PHE HE256270 7.717 6.208 17.480 -0.9320 0.7374 1.0156 49PHE C56271 7.525 6.722 17.485 -0.1549 -0.0945 0.2372 49PHE O56272 7.443 6.694 17.574 -0.1765 0.1864 -0.4519 50LEU N56273 7.643 6.782 17.513 -0.8537 -0.2689 0.3034 50LEU HN56274 7.698 6.820 17.439 -1.9585 -1.2606 -1.0984 50LEU CA56275 7.690 6.793 17.653 0.1386 0.4018 0.2559 50LEU HA56276 7.660 6.700 17.699 1.5761 -0.8426 -1.1758 50LEU CB56277 7.846 6.801 17.666 0.1806 -0.1949 0.3527 50LEU HB156278 7.862 6.848 17.765 -1.3323 -0.4726 0.7500 50LEU HB256279 7.888 6.868 17.588 0.3264 1.9043 2.1420 50LEU CG56280 7.918 6.667 17.667 -0.1566 -0.7624 -0.3747 50LEU HG56281 8.027 6.687 17.666 0.0063 -1.4577 1.0585 50LEU CD156282 7.882 6.586 17.791 0.1956 0.3797 -0.5592 50LEU HD1156283 7.905 6.635 17.888 -0.7373 -0.5371 0.1497 50LEU HD1256284 7.949 6.498 17.807 -0.0500 0.7061 3.0824 50LEU HD1356285 7.774 6.562 17.787 0.1545 0.4913 -0.1976 50LEU CD256286 7.886 6.583 17.548 -0.1449 -0.3128 0.6906 50LEU HD2156287 7.939 6.485 17.546 0.9798 0.2936 -0.4134 50LEU HD2256288 7.909 6.642 17.457 -1.2759 -1.3493 -0.2997 50LEU HD2356289 7.778 6.557 17.550 -0.3953 0.7097 1.2299 50LEU C56290 7.607 6.891 17.735 0.3581 -0.4593 -0.4681 50LEU O56291 7.569 6.858 17.849 0.6788 0.3229 -0.1242 51TYR N56292 7.580 7.014 17.680 -0.3015 0.0999 0.0565 51TYR HN56293 7.615 7.046 17.592 -0.0831 1.3573 0.5818 51TYR CA56294 7.511 7.109 17.761 0.2303 -0.3064 0.1716 51TYR HA56295 7.583 7.125 17.840 1.2571 -1.3852 -0.5002 51TYR CB56296 7.473 7.245 17.693 -0.2186 0.4393 0.1526 51TYR HB156297 7.421 7.213 17.600 -0.6458 0.2123 0.4682 51TYR HB256298 7.568 7.298 17.667 -0.2755 -0.5068 -2.2190 51TYR CG56299 7.372 7.339 17.763 -0.4631 0.5107 0.0773 51TYR CD156300 7.404 7.397 17.887 0.0230 0.1365 -0.5426 51TYR HD156301 7.503 7.383 17.927 0.8645 -0.3032 -2.6353 51TYR CE156302 7.304 7.465 17.961 -0.2084 -0.2461 0.1700 51TYR HE156303 7.329 7.496 18.061 -0.7647 -1.2550 0.6401 51TYR CZ56304 7.176 7.471 17.916 -0.2812 0.5070 0.3695 51TYR OH56305 7.086 7.544 17.989 0.2255 -0.3685 0.2427 51TYR HH56306 6.998 7.511 17.969 -0.0745 -0.0306 0.9746 51TYR CD256307 7.246 7.370 17.700 0.0001 -0.0393 -0.1812 51TYR HD256308 7.217 7.336 17.602 -1.8343 1.0179 -0.0580 51TYR CE256309 7.142 7.422 17.783 -0.0114 0.2292 0.6422 51TYR HE256310 7.044 7.443 17.745 0.3791 -0.0470 -0.5660 51TYR C56311 7.381 7.056 17.826 -0.4822 -0.1925 -0.6312 51TYR O56312 7.359 7.040 17.947 0.1217 0.5717 0.0687 52VAL N56313 7.299 7.010 17.736 -0.9143 -0.2244 0.0561 52VAL HN56314 7.321 7.000 17.639 -0.5949 -2.1069 0.2844 52VAL CA56315 7.170 6.965 17.770 -0.3699 -0.1054 0.1029 52VAL HA56316 7.117 7.037 17.830 1.9783 1.4881 0.4207 52VAL CB56317 7.080 6.939 17.641 -0.6047 0.5902 -0.5918 52VAL HB56318 7.134 6.884 17.561 -1.4951 -2.6747 0.8743 52VAL CG156319 6.954 6.855 17.688 0.1434 -0.5079 0.3554 52VAL HG1156320 6.910 6.895 17.781 -0.0118 2.3014 -0.8344 52VAL HG1256321 6.976 6.747 17.703 -0.3337 -0.7162 -0.4317 52VAL HG1356322 6.876 6.855 17.610 -0.7623 -0.8721 1.2458 52VAL CG256323 7.036 7.074 17.578 -0.3842 -0.5083 0.4334 52VAL HG2156324 6.965 7.123 17.648 0.3994 0.7118 0.4101 52VAL HG2256325 6.986 7.057 17.480 2.5024 -1.1156 -1.0262 52VAL HG2356326 7.121 7.142 17.556 -3.6296 2.8295 -3.6493 52VAL C56327 7.170 6.836 17.860 -0.2652 -0.4360 0.3096 52VAL O56328 7.103 6.829 17.962 0.2288 0.1702 0.2650 53THR N56329 7.256 6.733 17.830 -0.1493 -0.4743 -0.0919 53THR HN56330 7.328 6.751 17.763 1.2710 -0.4476 1.3799 53THR CA56331 7.263 6.621 17.917 0.3541 0.4271 0.3090 53THR HA56332 7.169 6.568 17.923 0.2817 0.4055 -0.8178 53THR CB56333 7.364 6.509 17.865 0.4979 -0.2414 0.2078 53THR HB56334 7.367 6.432 17.945 -1.9160 -0.3514 0.2489 53THR OG156335 7.491 6.566 17.824 -0.0239 0.4625 -0.0345 53THR HG156336 7.471 6.606 17.739 4.1380 1.4086 -0.7978 53THR CG256337 7.301 6.446 17.739 -0.4591 -0.2024 -0.7219 53THR HG2156338 7.257 6.528 17.678 0.3545 0.8387 0.0701 53THR HG2256339 7.219 6.378 17.772 -0.7523 0.1262 -0.7653 53THR HG2356340 7.371 6.386 17.677 -1.8215 -1.1112 -1.4358 53THR C56341 7.309 6.651 18.059 -1.0936 0.2721 -0.3718 53THR O56342 7.246 6.609 18.157 0.3878 0.5820 0.3145 54VAL N56343 7.421 6.731 18.071 0.1910 0.3746 0.1753 54VAL HN56344 7.475 6.764 17.994 1.0830 0.5258 0.8463 54VAL CA56345 7.486 6.748 18.197 -0.1402 -0.1839 -0.6360 54VAL HA56346 7.483 6.658 18.256 -0.0972 0.0932 -0.1999 54VAL CB56347 7.626 6.797 18.179 -0.3195 0.2956 0.1921 54VAL HB56348 7.626 6.894 18.125 0.1877 -0.0687 -0.4734 54VAL CG156349 7.699 6.823 18.310 -0.2000 -0.8209 -0.6089 54VAL HG1156350 7.688 6.750 18.392 2.4708 0.6990 1.2657 54VAL HG1256351 7.659 6.915 18.359 0.0182 -0.9424 -0.1988 54VAL HG1356352 7.804 6.849 18.284 -0.4787 0.3304 -0.6623 54VAL CG256353 7.704 6.690 18.105 0.1756 -0.6431 -0.0333 54VAL HG2156354 7.676 6.588 18.137 0.9603 -1.0851 -0.7382 54VAL HG2256355 7.813 6.710 18.111 0.0684 -0.1380 0.3724 54VAL HG2356356 7.691 6.699 17.995 0.5198 2.0953 0.0666 54VAL C56357 7.401 6.844 18.278 -0.2633 -0.6037 0.5028 54VAL O56358 7.397 6.839 18.402 0.0762 -0.1284 0.4137 55ALA N56359 7.337 6.944 18.213 -0.2908 -0.3534 0.6454 55ALA HN56360 7.335 6.957 18.114 2.0424 0.5990 0.6676 55ALA CA56361 7.252 7.037 18.281 0.0840 0.5469 0.0773 55ALA HA56362 7.315 7.064 18.365 1.1201 -3.3629 0.7176 55ALA CB56363 7.211 7.160 18.194 -0.5437 -0.1614 0.0894 55ALA HB156364 7.306 7.216 18.184 -1.3162 1.2882 0.6147 55ALA HB256365 7.137 7.226 18.244 0.7071 2.4364 -1.2950 55ALA HB356366 7.171 7.137 18.092 -1.2433 1.1833 0.0405 55ALA C56367 7.129 6.962 18.333 0.2666 -0.9344 0.2235 55ALA O56368 7.081 6.994 18.442 0.5582 0.1932 -0.0097 56THR N56369 7.082 6.858 18.254 0.0202 -0.6237 -0.7637 56THR HN56370 7.130 6.837 18.169 -1.7270 -2.6721 -1.3522 56THR CA56371 6.971 6.777 18.300 -0.2133 1.1456 -0.8258 56THR HA56372 6.894 6.845 18.335 0.4384 1.8709 -0.7764 56THR CB56373 6.905 6.689 18.194 0.1528 0.8494 0.6812 56THR HB56374 6.975 6.606 18.173 -0.2984 0.6991 -0.2645 56THR OG156375 6.862 6.749 18.075 -0.0936 -0.5848 0.1731 56THR HG156376 6.930 6.791 18.022 -0.3304 -1.2290 -0.6708 56THR CG256377 6.780 6.623 18.252 -0.0345 0.1637 0.4534 56THR HG2156378 6.724 6.548 18.192 1.5148 -1.1548 0.6032 56THR HG2256379 6.701 6.697 18.273 -1.5133 -1.6705 1.7043 56THR HG2356380 6.793 6.575 18.351 -0.7660 -0.3883 0.2879 56THR C56381 7.008 6.701 18.431 0.3786 0.1357 0.0262 56THR O56382 6.929 6.697 18.531 0.0297 -0.3697 0.0356 57VAL N56383 7.133 6.643 18.429 -0.1528 0.1697 0.3742 57VAL HN56384 7.185 6.633 18.345 -2.2348 -0.6863 -0.8795 57VAL CA56385 7.196 6.571 18.539 0.6893 -0.3849 -0.2777 57VAL HA56386 7.125 6.495 18.567 2.1535 -0.5410 3.8668 57VAL CB56387 7.332 6.509 18.502 -0.2105 -0.6314 -0.1591 57VAL HB56388 7.406 6.576 18.453 2.2749 -2.0819 1.3533 57VAL CG156389 7.405 6.451 18.629 -0.2190 0.2089 -0.2309 57VAL HG1156390 7.331 6.389 18.683 1.0580 -0.9225 0.3006 57VAL HG1256391 7.453 6.532 18.687 -0.5499 -0.2039 0.6222 57VAL HG1356392 7.478 6.372 18.600 0.0280 -0.4710 2.0385 57VAL CG256393 7.298 6.393 18.409 0.0436 0.8875 0.9827 57VAL HG2156394 7.284 6.427 18.304 1.3904 -0.9773 0.1494 57VAL HG2256395 7.220 6.324 18.446 1.1452 -0.3101 1.1230 57VAL HG2356396 7.393 6.335 18.417 -1.6170 -1.7601 2.9843 57VAL C56397 7.210 6.661 18.662 0.0729 -0.3788 -0.0187 57VAL O56398 7.155 6.636 18.771 0.0546 -0.7284 -0.3272 58ILE N56399 7.292 6.764 18.657 -0.0899 0.6157 -0.6158 58ILE HN56400 7.334 6.789 18.570 -1.6861 0.7492 -1.3926 58ILE CA56401 7.337 6.852 18.762 -0.4556 0.0379 -0.0468 58ILE HA56402 7.380 6.792 18.841 -0.3122 2.5419 1.8981 58ILE CB56403 7.464 6.927 18.715 -0.1781 0.6091 -0.2218 58ILE HB56404 7.429 6.986 18.627 -1.9235 0.7889 0.5522 58ILE CG256405 7.524 7.028 18.820 0.1476 0.9708 0.1940 58ILE HG2156406 7.451 7.105 18.853 1.4834 1.7112 1.5901 58ILE HG2256407 7.617 7.080 18.788 1.5666 -2.4670 -1.7511 58ILE HG2356408 7.554 6.964 18.906 -0.7685 -0.0904 -0.2503 58ILE CG156409 7.581 6.835 18.679 -0.4537 0.3624 0.5140 58ILE HG1156410 7.654 6.903 18.631 0.5216 0.5779 2.2241 58ILE HG1256411 7.540 6.772 18.597 0.5589 -1.8847 1.6393 58ILE CD56412 7.659 6.764 18.788 -0.2108 -0.1679 0.0403 58ILE HD156413 7.710 6.674 18.748 -1.3216 -1.2667 1.0353 58ILE HD256414 7.593 6.714 18.862 -0.4082 -1.9955 -1.3094 58ILE HD356415 7.738 6.826 18.837 1.0314 -1.4262 -0.3017 58ILE C56416 7.229 6.934 18.823 -0.3316 0.8463 -0.1201 58ILE O56417 7.231 6.952 18.942 0.3339 -0.2338 0.2322 59GLY N56418 7.131 6.980 18.747 -0.0961 -0.0577 0.1152 59GLY HN56419 7.141 6.957 18.650 0.4303 1.3478 -0.1873 59GLY CA56420 7.026 7.068 18.781 -0.0189 -0.4377 -0.0326 59GLY HA156421 6.991 7.123 18.696 1.0085 0.0096 -0.1864 59GLY HA256422 7.067 7.126 18.863 0.0037 0.7018 -0.8365 59GLY C56423 6.905 6.992 18.829 -0.0039 0.7683 -0.8240 59GLY O56424 6.837 7.043 18.917 -0.1782 0.1792 0.0015 60HSD N56425 6.884 6.863 18.786 -0.3985 0.3373 -0.0729 60HSD HN56426 6.941 6.827 18.712 1.3278 -1.3759 1.9406 60HSD CA56427 6.797 6.771 18.862 0.1371 0.3368 0.4500 60HSD HA56428 6.699 6.815 18.873 0.5893 1.9805 -1.4018 60HSD CB56429 6.776 6.631 18.791 0.0801 -0.2020 -0.2303 60HSD HB156430 6.874 6.587 18.761 -0.3937 -0.7178 -1.0357 60HSD HB256431 6.730 6.654 18.692 0.8656 -0.8251 -0.7542 60HSD ND156432 6.712 6.397 18.859 -0.8048 0.2884 -0.1754 60HSD HD156433 6.783 6.353 18.805 -1.4236 0.1875 -0.9146 60HSD CG56434 6.689 6.533 18.862 0.4666 0.1836 -0.0344 60HSD CE156435 6.623 6.345 18.938 0.0381 -0.0704 0.2270 60HSD HE156436 6.621 6.236 18.945 2.8765 -0.2289 -0.0720 60HSD NE256437 6.545 6.435 18.995 -0.0856 -0.4504 -0.9966 60HSD CD256438 6.587 6.554 18.948 0.0211 -0.0880 -0.1784 60HSD HD256439 6.542 6.649 18.974 0.3368 0.3355 -1.1224 60HSD C56440 6.846 6.752 19.001 0.3116 0.1632 0.6662 60HSD O56441 6.774 6.764 19.099 -0.3205 -0.5592 0.0611 61LYS N56442 6.976 6.727 19.018 -0.4534 0.2164 0.0656 61LYS HN56443 7.036 6.709 18.940 -0.0791 -0.8365 0.5745 61LYS CA56444 7.039 6.687 19.140 0.5628 -0.1965 -0.2649 61LYS HA56445 6.982 6.611 19.191 1.2787 0.3556 1.4163 61LYS CB56446 7.182 6.631 19.114 0.5287 -0.4337 0.2596 61LYS HB156447 7.236 6.609 19.209 0.9221 1.6356 0.5638 61LYS HB256448 7.239 6.711 19.062 3.0212 -1.9300 0.5570 61LYS CG56449 7.178 6.496 19.049 -0.1261 0.2594 0.2910 61LYS HG156450 7.108 6.491 18.962 -0.9091 1.2922 0.8401 61LYS HG256451 7.142 6.418 19.120 -1.8451 -0.3092 -1.1045 61LYS CD56452 7.322 6.469 19.003 0.8322 0.1183 -0.4610 61LYS HD156453 7.400 6.494 19.078 -0.8878 -1.3756 1.9874 61LYS HD256454 7.333 6.535 18.915 -0.3609 1.6892 0.4980 61LYS CE56455 7.323 6.322 18.967 0.2762 -0.2020 0.2001 61LYS HE156456 7.416 6.303 18.908 0.8397 0.4484 0.8531 61LYS HE256457 7.230 6.299 18.910 -1.6951 0.1372 3.1094 61LYS NZ56458 7.328 6.233 19.086 0.0053 0.0501 -0.2119 61LYS HZ156459 7.308 6.136 19.055 -1.2466 -0.1450 1.0855 61LYS HZ256460 7.254 6.257 19.155 1.4343 1.0446 1.0245 61LYS HZ356461 7.413 6.258 19.140 -0.8130 3.4523 -0.2943 61LYS C56462 7.060 6.795 19.240 0.2593 0.0171 -0.0490 61LYS O56463 7.082 6.768 19.358 0.4936 -0.3472 0.3980 62LYS N56464 7.046 6.927 19.195 -0.0036 0.2411 0.3475 62LYS HN56465 7.055 6.948 19.098 -2.1356 0.0276 0.0592 62LYS CA56466 7.047 7.034 19.295 0.3921 0.5505 0.7295 62LYS HA56467 7.107 7.013 19.382 -2.6313 0.4554 2.9673 62LYS CB56468 7.110 7.165 19.259 0.2300 0.0535 0.2054 62LYS HB156469 7.208 7.137 19.215 -0.0370 0.3133 -0.5743 62LYS HB256470 7.120 7.239 19.341 0.5156 -2.4437 2.5637 62LYS CG56471 7.029 7.245 19.152 0.0287 -0.0829 0.0996 62LYS HG156472 6.946 7.294 19.207 0.3583 0.3762 0.1933 62LYS HG256473 6.981 7.178 19.077 -2.2831 2.4579 -0.8324 62LYS CD56474 7.102 7.359 19.074 0.2943 -0.1553 -0.9173 62LYS HD156475 7.043 7.387 18.985 1.8707 -0.6417 -2.1602 62LYS HD256476 7.195 7.309 19.040 0.5589 -0.9206 0.7929 62LYS CE56477 7.163 7.469 19.160 0.2249 0.3617 -0.4455 62LYS HE156478 7.218 7.538 19.093 0.5790 -0.2775 -0.8324 62LYS HE256479 7.226 7.431 19.244 -0.6312 -0.9047 -0.3431 62LYS NZ56480 7.053 7.534 19.228 0.4971 -0.6493 -0.0285 62LYS HZ156481 7.028 7.487 19.317 -2.0428 -0.9418 -0.8154 62LYS HZ256482 6.967 7.532 19.169 0.6418 -0.2865 -0.2535 62LYS HZ356483 7.079 7.634 19.241 0.6042 -0.7981 0.9675 62LYS C56484 6.915 7.059 19.359 0.3511 -0.8180 -0.0237 62LYS O56485 6.906 7.123 19.462 -0.1399 -0.6541 -0.1367 63ASN N56486 6.807 6.996 19.316 -0.4023 -0.0908 -0.2651 63ASN HN56487 6.820 6.935 19.238 2.2068 -0.2313 0.2235 63ASN CA56488 6.673 7.009 19.372 0.0768 0.5659 0.5011 63ASN HA56489 6.677 7.116 19.390 -2.1154 0.8050 -0.0960 63ASN CB56490 6.574 7.005 19.260 0.4085 0.0584 -0.4964 63ASN HB156491 6.579 6.902 19.221 -0.9548 -0.5190 0.7893 63ASN HB256492 6.597 7.069 19.172 0.0879 -1.3567 -1.6249 63ASN CG56493 6.424 7.026 19.296 0.5767 0.4362 -0.0080 63ASN OD156494 6.393 7.068 19.406 -0.2775 0.2736 0.5321 63ASN ND256495 6.334 6.979 19.203 -0.4538 -0.3226 0.4983 63ASN HD2156496 6.237 6.970 19.224 -0.8722 0.3982 -0.9993 63ASN HD2256497 6.373 6.946 19.116 0.6516 1.8495 0.1150 63ASN C56498 6.656 6.957 19.512 -0.0860 0.2230 -0.8227 63ASN O56499 6.700 6.844 19.538 0.3647 -0.0540 0.6571 64GLN N56500 6.583 7.037 19.601 0.0810 -0.1930 0.2030 64GLN HN56501 6.552 7.130 19.585 -0.4304 -0.2514 0.8265 64GLN CA56502 6.558 6.987 19.741 -0.2782 -1.1921 -0.3612 64GLN HA56503 6.627 6.907 19.765 3.4174 1.8438 0.0287 64GLN CB56504 6.585 7.098 19.850 -1.1220 -0.0618 0.0716 64GLN HB156505 6.573 7.059 19.953 1.2962 -1.9314 -0.2558 64GLN HB256506 6.508 7.177 19.836 -1.5237 -0.5069 -0.2646 64GLN CG56507 6.720 7.172 19.839 -0.2814 0.7000 -0.0981 64GLN HG156508 6.722 7.258 19.910 -0.2773 1.9190 -1.5036 64GLN HG256509 6.739 7.221 19.741 -0.5942 1.2667 0.1220 64GLN CD56510 6.837 7.081 19.862 -0.1728 -0.3044 -0.1095 64GLN OE156511 6.885 7.070 19.976 -0.1728 -0.2586 0.1922 64GLN NE256512 6.893 7.019 19.753 0.2936 -0.2606 0.7118 64GLN HE2156513 6.984 6.981 19.767 0.1571 -2.0027 -2.2381 64GLN HE2256514 6.878 7.061 19.664 0.8109 0.1564 0.8159 64GLN C56515 6.413 6.938 19.750 0.0826 0.6222 0.5156 64GLN O56516 6.379 6.879 19.852 0.6201 0.3462 -0.2708 65ASP N56517 6.332 6.955 19.644 0.1424 -1.0141 -0.1871 65ASP HN56518 6.359 7.005 19.562 -0.2629 -0.1134 0.2118 65ASP CA56519 6.207 6.886 19.647 0.0814 -0.7414 -0.1230 65ASP HA56520 6.167 6.886 19.748 0.6855 -0.3772 0.1209 65ASP CB56521 6.104 6.988 19.589 -0.0788 0.5662 0.0495 65ASP HB156522 6.137 7.028 19.490 -0.4700 -0.0495 -0.3359 65ASP HB256523 6.096 7.075 19.657 0.7383 0.2906 0.5064 65ASP CG56524 5.954 6.937 19.564 0.2809 0.3147 0.1282 65ASP OD156525 5.911 6.850 19.635 0.3155 0.2710 -0.2770 65ASP OD256526 5.880 7.001 19.489 0.5471 0.2148 0.7548 65ASP C56527 6.214 6.741 19.604 0.1856 0.0688 0.0438 65ASP O56528 6.197 6.710 19.487 0.7224 -0.1328 -0.2691 66ALA N56529 6.240 6.650 19.692 -0.8319 0.8130 0.1587 66ALA HN56530 6.250 6.678 19.787 0.0065 1.9627 -0.2440 66ALA CA56531 6.256 6.509 19.657 -0.3467 0.3741 0.9799 66ALA HA56532 6.312 6.506 19.565 -1.8656 0.5340 0.0071 66ALA CB56533 6.325 6.435 19.773 -0.0004 -0.1655 -0.2610 66ALA HB156534 6.413 6.497 19.799 0.3747 -0.8627 0.1767 66ALA HB256535 6.355 6.333 19.738 -1.3377 -1.0778 1.1499 66ALA HB356536 6.261 6.437 19.863 2.3016 -2.0234 1.5475 66ALA C56537 6.126 6.444 19.614 -0.1810 0.0410 0.4397 66ALA O56538 6.016 6.478 19.662 -0.0303 -0.6996 -0.1679 67CYS N56539 6.136 6.358 19.506 0.2528 -0.0837 -0.2940 67CYS HN56540 6.229 6.328 19.482 -0.2906 -2.3204 0.1119 67CYS CA56541 6.042 6.311 19.412 -1.4600 -0.0212 -0.3532 67CYS HA56542 6.084 6.238 19.345 -1.2196 -1.1399 0.9732 67CYS CB56543 5.922 6.233 19.480 -0.3145 -0.0796 -0.6043 67CYS HB156544 5.847 6.191 19.410 -0.5848 0.5948 -0.7219 67CYS HB256545 5.863 6.294 19.552 -0.8606 -0.6073 -0.5946 67CYS SG56546 5.977 6.084 19.568 0.2165 0.0314 -0.1132 67CYS HG156547 6.033 6.133 19.678 1.2215 -0.1764 -0.5140 67CYS C56548 5.986 6.418 19.317 -0.1310 0.5419 0.2636 67CYS O56549 5.911 6.377 19.232 0.2140 0.4083 -0.4077 68GLY N56550 6.020 6.549 19.331 0.0785 0.2730 0.4000 68GLY HN56551 6.099 6.568 19.389 1.8385 0.5812 -1.9375 68GLY CA56552 5.966 6.662 19.257 -0.5993 -0.5378 -0.5832 68GLY HA156553 5.990 6.739 19.329 -0.6954 -0.4178 -0.6785 68GLY HA256554 5.861 6.644 19.245 -1.0073 1.2492 -0.0205 68GLY C56555 6.023 6.690 19.122 0.1086 0.2058 0.6122 68GLY O56556 5.956 6.741 19.032 -0.3944 0.3246 0.4526 69GLY N56557 6.154 6.657 19.105 -0.0233 0.4647 0.2837 69GLY HN56558 6.192 6.618 19.188 -2.6749 0.6553 1.6755 69GLY CA56559 6.231 6.663 18.976 -0.8614 -0.1091 -0.4784 69GLY HA156560 6.331 6.625 18.991 -0.5838 0.8112 0.0873 69GLY HA256561 6.234 6.765 18.943 -0.6935 0.5688 1.4654 69GLY C56562 6.181 6.571 18.859 -0.0645 0.3181 0.3868 69GLY O56563 6.072 6.509 18.862 0.1593 -0.2697 0.3697 70VAL N56564 6.259 6.553 18.750 0.0128 -0.4736 -0.0955 70VAL HN56565 6.352 6.588 18.756 0.0797 -0.7164 0.3894 70VAL CA56566 6.228 6.455 18.645 1.2763 -0.1985 -0.4279 70VAL HA56567 6.128 6.474 18.611 1.2691 -0.7321 -0.7259 70VAL CB56568 6.322 6.480 18.530 0.0632 -0.3129 1.6132 70VAL HB56569 6.316 6.401 18.452 -2.1007 0.4631 0.9292 70VAL CG156570 6.281 6.611 18.463 -0.2420 0.0545 -0.0652 70VAL HG1156571 6.172 6.621 18.449 -0.2184 -1.9919 -2.3753 70VAL HG1256572 6.356 6.626 18.383 0.1742 1.1242 0.4997 70VAL HG1356573 6.298 6.692 18.537 -0.6911 -0.0101 0.1101 70VAL CG256574 6.465 6.512 18.579 -0.7508 -0.3803 -0.1392 70VAL HG2156575 6.475 6.611 18.629 -0.4890 0.0984 -1.1128 70VAL HG2256576 6.536 6.510 18.493 -0.6175 -0.8643 -0.0179 70VAL HG2356577 6.503 6.433 18.647 1.5390 -1.0729 -2.0809 70VAL C56578 6.242 6.313 18.693 -0.8121 0.1831 -0.1817 70VAL O56579 6.190 6.220 18.625 0.0465 0.4233 -0.1406 71GLY N56580 6.331 6.293 18.796 -0.2449 0.4912 0.3270 71GLY HN56581 6.362 6.365 18.858 0.4086 -1.7770 2.8679 71GLY CA56582 6.393 6.157 18.819 -0.3199 -0.1597 0.6643 71GLY HA156583 6.312 6.088 18.836 -0.5250 0.5562 2.9517 71GLY HA256584 6.454 6.163 18.908 -0.2243 -1.6039 0.7202 71GLY C56585 6.493 6.107 18.711 0.3696 -0.2230 0.6021 71GLY O56586 6.490 6.158 18.594 -0.0997 0.0955 -0.2724 72LEU N56587 6.563 6.001 18.740 0.2477 -0.5080 -0.4455 72LEU HN56588 6.552 5.955 18.827 1.7548 1.5425 0.9112 72LEU CA56589 6.657 5.942 18.648 0.0390 0.1066 0.8233 72LEU HA56590 6.743 6.004 18.627 -1.0385 0.7229 -2.3729 72LEU CB56591 6.707 5.810 18.712 0.0004 0.0316 -0.4337 72LEU HB156592 6.625 5.736 18.718 0.6024 -0.6115 0.1300 72LEU HB256593 6.734 5.845 18.814 0.1989 1.9306 -1.0957 72LEU CG56594 6.827 5.749 18.639 -0.1124 -0.0524 -0.2219 72LEU HG56595 6.811 5.718 18.533 -2.3992 0.1614 0.0090 72LEU CD156596 6.954 5.848 18.634 -0.6610 -0.1465 -0.3934 72LEU HD1156597 6.926 5.939 18.577 -1.4947 0.9563 1.6533 72LEU HD1256598 7.044 5.792 18.600 -1.3437 -1.6109 0.1458 72LEU HD1356599 6.974 5.889 18.735 0.2566 0.9266 -0.9857 72LEU CD256600 6.866 5.618 18.711 0.1529 -0.3558 0.3800 72LEU HD2156601 6.918 5.642 18.805 1.1291 -0.2124 -0.1823 72LEU HD2256602 6.952 5.576 18.655 0.9441 2.7291 -0.9083 72LEU HD2356603 6.783 5.544 18.712 -1.4876 1.4163 0.3669 72LEU C56604 6.604 5.910 18.506 -0.3473 -0.0927 -0.0795 72LEU O56605 6.675 5.923 18.409 1.0601 0.5047 -0.0558 73LEU N56606 6.482 5.857 18.495 -0.3747 0.3684 -0.5687 73LEU HN56607 6.420 5.852 18.572 -2.6552 -2.4613 -2.3451 73LEU CA56608 6.408 5.831 18.369 -0.4118 -0.2589 -0.0826 73LEU HA56609 6.468 5.758 18.317 0.2819 0.8929 -0.9432 73LEU CB56610 6.261 5.788 18.409 -0.6695 0.0548 -0.5090 73LEU HB156611 6.205 5.853 18.480 -1.8313 1.5328 -2.6618 73LEU HB256612 6.268 5.703 18.480 0.0349 1.5649 1.3396 73LEU CG56613 6.164 5.754 18.300 -0.0402 0.9124 0.5551 73LEU HG56614 6.163 5.842 18.232 -1.3244 0.5025 0.0152 73LEU CD156615 6.216 5.627 18.219 0.5667 -0.0577 0.7784 73LEU HD1156616 6.314 5.643 18.168 0.1757 -2.1287 -0.7586 73LEU HD1256617 6.146 5.604 18.136 0.4575 2.2038 0.1791 73LEU HD1356618 6.229 5.550 18.298 1.0689 -0.3426 0.4266 73LEU CD256619 6.032 5.726 18.366 -0.0591 0.3988 -0.2760 73LEU HD2156620 5.961 5.705 18.283 1.7425 1.3933 -2.1381 73LEU HD2256621 6.003 5.810 18.433 0.8029 -1.7235 2.9920 73LEU HD2356622 6.039 5.640 18.436 1.0392 0.2727 -0.5254 73LEU C56623 6.403 5.958 18.275 -0.6765 -0.6802 0.5250 73LEU O56624 6.426 5.945 18.155 -0.5411 0.7577 -0.0909 74GLY N56625 6.390 6.085 18.326 0.3453 0.2779 -0.2679 74GLY HN56626 6.390 6.098 18.425 0.8535 -0.9778 -0.0860 74GLY CA56627 6.397 6.200 18.244 0.5453 0.2476 -0.1263 74GLY HA156628 6.323 6.269 18.281 -2.4396 -0.6469 -3.7661 74GLY HA256629 6.369 6.169 18.144 -0.3594 1.6790 -0.3544 74GLY C56630 6.535 6.270 18.229 0.1144 0.5751 -0.1295 74GLY O56631 6.552 6.347 18.137 -0.1868 -0.9780 -0.0060 75ILE N56632 6.635 6.221 18.310 -0.2501 0.3031 -0.0307 75ILE HN56633 6.606 6.159 18.382 -1.1717 0.0970 -0.5640 75ILE CA56634 6.777 6.225 18.274 0.3595 0.4989 0.1270 75ILE HA56635 6.809 6.328 18.265 2.0986 -0.1618 -2.1476 75ILE CB56636 6.863 6.174 18.393 -0.0884 -0.0113 0.0070 75ILE HB56637 6.817 6.081 18.433 -3.0107 1.3881 0.1241 75ILE CG256638 7.000 6.131 18.343 -0.1444 0.6233 0.4346 75ILE HG2156639 7.052 6.209 18.284 1.9453 0.1168 1.4915 75ILE HG2256640 7.000 6.049 18.269 -0.8028 1.4770 -0.5269 75ILE HG2356641 7.070 6.108 18.427 -1.0625 -3.2179 0.3202 75ILE CG156642 6.865 6.286 18.502 0.5362 -0.3831 0.4112 75ILE HG1156643 6.761 6.294 18.540 0.9344 -1.4086 1.8095 75ILE HG1256644 6.900 6.383 18.460 -0.7817 0.0713 0.3206 75ILE CD56645 6.954 6.258 18.620 0.5782 -0.2750 0.1393 75ILE HD156646 6.943 6.338 18.695 -1.8189 0.4377 -0.8798 75ILE HD256647 7.060 6.240 18.592 -0.1506 -1.1469 -2.3933 75ILE HD356648 6.901 6.165 18.652 -0.2998 -0.5675 -1.9781 75ILE C56649 6.800 6.143 18.151 -0.0587 -0.6318 0.5520 75ILE O56650 6.855 6.186 18.054 0.4603 -0.6382 0.5881 76ALA N56651 6.748 6.020 18.140 0.0914 -0.4394 0.0052 76ALA HN56652 6.695 5.984 18.216 0.0686 -1.0390 -0.2871 76ALA CA56653 6.776 5.928 18.031 0.1158 0.2587 -0.4048 76ALA HA56654 6.883 5.926 18.012 0.5724 2.0834 1.5499 76ALA CB56655 6.737 5.791 18.085 -0.2200 -0.6094 -0.0690 76ALA HB156656 6.633 5.797 18.121 -1.2913 -3.5774 -2.2682 76ALA HB256657 6.807 5.773 18.169 0.3701 0.3310 -0.3380 76ALA HB356658 6.753 5.713 18.008 -0.1845 -0.1435 -0.5464 76ALA C56659 6.711 5.966 17.894 0.1427 -0.4962 -0.6596 76ALA O56660 6.757 5.940 17.786 0.2219 -0.2263 0.1520 77TRP N56661 6.598 6.034 17.906 -0.3732 0.1692 0.2205 77TRP HN56662 6.556 6.053 17.994 0.1826 -0.8243 0.7213 77TRP CA56663 6.545 6.106 17.791 -0.0555 -0.2294 0.3898 77TRP HA56664 6.521 6.034 17.715 0.1619 -0.0027 0.1052 77TRP CB56665 6.416 6.174 17.842 0.1365 0.3965 -0.4756 77TRP HB156666 6.399 6.277 17.804 -0.4848 0.3075 -0.4459 77TRP HB256667 6.425 6.190 17.952 -0.1716 0.1407 -0.4120 77TRP CG56668 6.287 6.100 17.813 -0.2190 -0.5108 -0.1967 77TRP CD156669 6.198 6.043 17.902 -0.3294 -0.5087 -0.3052 77TRP HD156670 6.224 6.032 18.006 -0.1928 -0.9006 -0.3802 77TRP NE156671 6.102 5.977 17.827 0.0138 -0.4091 -0.0442 77TRP HE156672 6.052 5.899 17.858 0.4856 0.4152 3.0710 77TRP CE256673 6.126 6.002 17.690 -0.7053 -0.1801 -0.1650 77TRP CD256674 6.246 6.075 17.678 -0.4184 -0.3926 0.2144 77TRP CE356675 6.292 6.109 17.554 0.2738 0.8917 0.6103 77TRP HE356676 6.379 6.171 17.541 0.7282 0.4060 1.2391 77TRP CZ356677 6.221 6.063 17.441 -0.6292 -0.1921 0.4542 77TRP HZ356678 6.238 6.093 17.339 -0.9093 0.6703 0.6454 77TRP CZ256679 6.053 5.963 17.578 0.1807 -0.3544 0.8826 77TRP HZ256680 5.959 5.911 17.590 -0.3348 0.6007 1.0286 77TRP CH256681 6.107 5.985 17.451 -0.3759 0.2222 0.5895 77TRP HH256682 6.063 5.942 17.362 -1.5650 -1.8950 2.1185 77TRP C56683 6.637 6.211 17.721 0.2229 0.2882 -0.4007 77TRP O56684 6.637 6.216 17.598 -0.0009 0.3641 -0.1683 78ALA N56685 6.707 6.292 17.806 -0.2576 0.0478 -0.1112 78ALA HN56686 6.705 6.271 17.904 -1.4764 1.7643 0.2864 78ALA CA56687 6.799 6.402 17.765 -0.6763 0.5453 0.7826 78ALA HA56688 6.746 6.470 17.699 1.5837 1.5120 -0.1415 78ALA CB56689 6.835 6.481 17.892 0.1962 0.4325 0.1175 78ALA HB156690 6.890 6.576 17.872 1.1002 -0.3493 -1.3372 78ALA HB256691 6.892 6.416 17.961 -1.8853 0.4971 1.9978 78ALA HB356692 6.742 6.512 17.945 -1.2629 -0.0425 -2.0097 78ALA C56693 6.912 6.343 17.684 -0.5539 0.6928 -0.3057 78ALA O56694 6.966 6.392 17.588 0.5276 -0.0471 0.0056 79PHE N56695 6.953 6.226 17.732 0.1743 -0.0506 0.1298 79PHE HN56696 6.914 6.172 17.807 -0.1706 -2.6138 -1.7574 79PHE CA56697 7.047 6.150 17.654 0.4178 -0.2018 -0.8499 79PHE HA56698 7.124 6.220 17.626 0.8122 0.0488 0.7433 79PHE CB56699 7.103 6.029 17.743 -0.2302 -0.8161 0.4045 79PHE HB156700 7.146 5.951 17.677 0.3266 -0.0355 -0.1752 79PHE HB256701 7.019 5.984 17.799 -2.6521 1.8880 -0.8148 79PHE CG56702 7.224 6.094 17.821 0.5815 0.0213 -0.3537 79PHE CD156703 7.344 6.104 17.757 -0.3424 -0.4197 0.3519 79PHE HD156704 7.363 6.067 17.658 0.0794 -1.5135 0.8224 79PHE CE156705 7.458 6.149 17.828 -0.4307 0.3217 -0.1736 79PHE HE156706 7.553 6.146 17.778 -1.2934 0.4754 -1.9186 79PHE CZ56707 7.451 6.187 17.959 -0.1029 0.1271 -0.4004 79PHE HZ56708 7.533 6.232 18.012 -1.5355 2.5685 -0.1308 79PHE CD256709 7.206 6.140 17.957 0.5957 0.4214 0.2225 79PHE HD256710 7.112 6.135 18.010 1.7736 -0.7375 2.3676 79PHE CE256711 7.324 6.184 18.023 0.1724 -0.0075 -0.3141 79PHE HE256712 7.321 6.220 18.125 -0.6932 -2.2500 0.5154 79PHE C56713 7.010 6.106 17.518 0.3343 0.5034 -0.0341 79PHE O56714 7.091 6.101 17.428 -0.3316 -0.0206 -0.9062 80GLY N56715 6.887 6.053 17.497 -0.2880 -0.1694 0.4031 80GLY HN56716 6.821 6.042 17.571 1.4047 1.4474 2.2954 80GLY CA56717 6.847 6.011 17.363 0.0219 -0.0799 0.0181 80GLY HA156718 6.764 5.944 17.379 -0.0567 -0.0036 -0.0743 80GLY HA256719 6.935 5.977 17.310 0.7064 1.7088 -0.0342 80GLY C56720 6.790 6.111 17.271 0.4934 -0.2530 0.5189 80GLY O56721 6.800 6.101 17.149 0.1815 -0.6785 0.0929 81GLY N56722 6.717 6.211 17.329 0.4307 0.5130 0.2095 81GLY HN56723 6.697 6.189 17.424 -0.6858 -2.4121 -0.5752 81GLY CA56724 6.638 6.299 17.247 -0.0894 0.2373 0.7854 81GLY HA156725 6.579 6.364 17.310 -0.5944 0.1419 0.4191 81GLY HA256726 6.583 6.244 17.172 0.5730 -0.1393 0.5705 81GLY C56727 6.725 6.405 17.179 0.2429 -0.2840 0.3753 81GLY O56728 6.696 6.450 17.068 -0.0205 -0.5489 0.4404 82MET N56729 6.835 6.440 17.246 -0.1293 0.4980 -0.1912 82MET HN56730 6.839 6.409 17.341 0.5207 0.8718 -0.0945 82MET CA56731 6.951 6.526 17.194 0.9807 -0.1612 -0.5787 82MET HA56732 6.902 6.612 17.151 -0.8894 -1.6468 -1.5447 82MET CB56733 7.058 6.560 17.296 -0.4562 0.2517 -0.4028 82MET HB156734 7.148 6.605 17.248 1.1562 -1.4149 0.8935 82MET HB256735 7.089 6.465 17.346 1.8288 1.4003 0.5140 82MET CG56736 7.004 6.657 17.395 1.4845 -0.5182 -0.1598 82MET HG156737 7.084 6.691 17.465 -0.0353 2.0708 0.4661 82MET HG256738 6.924 6.613 17.459 0.0442 3.4919 1.0738 82MET SD56739 6.936 6.811 17.345 0.4249 -0.4046 0.1466 82MET CE56740 7.072 6.890 17.244 0.4077 -0.4300 -0.7226 82MET HE156741 7.071 6.835 17.147 -2.1787 -2.6340 0.4000 82MET HE256742 7.166 6.890 17.303 -0.1297 -0.7440 0.1488 82MET HE356743 7.042 6.994 17.219 0.0730 -0.4430 -0.3850 82MET C56744 7.020 6.474 17.069 0.0996 0.7957 -0.1596 82MET O56745 7.043 6.546 16.968 -0.3990 0.8177 0.8543 83ILE N56746 7.045 6.344 17.066 0.6052 0.2746 0.0514 83ILE HN56747 7.045 6.291 17.150 0.6716 0.5383 0.2192 83ILE CA56748 7.098 6.277 16.948 -0.0650 -0.6835 -0.3058 83ILE HA56749 7.189 6.323 16.913 -0.2478 -0.5072 -0.5499 83ILE CB56750 7.125 6.128 16.982 0.2146 -0.9411 -0.2698 83ILE HB56751 7.025 6.096 17.018 -0.8024 0.4372 -1.7344 83ILE CG256752 7.173 6.036 16.865 -0.2481 -0.3275 0.7229 83ILE HG2156753 7.095 6.016 16.787 0.9971 0.8859 -0.8957 83ILE HG2256754 7.218 5.941 16.903 0.4859 -0.4449 -0.4011 83ILE HG2356755 7.246 6.102 16.814 -1.2915 3.1299 3.3351 83ILE CG156756 7.213 6.106 17.108 0.2281 -0.2701 0.9541 83ILE HG1156757 7.221 5.997 17.124 0.4980 -1.0145 -3.2220 83ILE HG1256758 7.180 6.150 17.205 -1.4684 0.2527 0.1821 83ILE CD56759 7.357 6.169 17.093 -0.2881 -0.1450 -0.6180 83ILE HD156760 7.340 6.277 17.111 -0.0511 -0.2870 0.5949 83ILE HD256761 7.402 6.139 16.996 -1.3280 0.6955 -1.3672 83ILE HD356762 7.428 6.127 17.168 -0.3416 -0.0699 -0.5251 83ILE C56763 7.002 6.277 16.837 -0.5778 -0.2876 0.3696 83ILE O56764 7.045 6.309 16.724 0.0264 0.5725 0.1472 84PHE N56765 6.872 6.256 16.854 -0.1221 0.0049 0.0987 84PHE HN56766 6.834 6.237 16.945 -0.2252 -0.3901 -0.0232 84PHE CA56767 6.770 6.269 16.744 0.3982 -0.2715 0.9467 84PHE HA56768 6.798 6.198 16.668 -0.7465 0.1349 0.1134 84PHE CB56769 6.620 6.235 16.787 0.1299 0.3616 0.2428 84PHE HB156770 6.611 6.294 16.880 -0.4372 0.3990 0.1660 84PHE HB256771 6.619 6.128 16.817 0.5130 0.9396 2.5348 84PHE CG56772 6.518 6.270 16.685 -0.1435 -0.7744 0.6252 84PHE CD156773 6.530 6.228 16.545 0.2743 0.4352 -0.3424 84PHE HD156774 6.614 6.163 16.529 -0.3650 -0.5790 0.3001 84PHE CE156775 6.430 6.262 16.454 -0.4564 0.1937 0.2836 84PHE HE156776 6.434 6.220 16.355 -0.2195 -1.4862 0.9721 84PHE CZ56777 6.323 6.350 16.489 0.3813 0.0224 -0.8487 84PHE HZ56778 6.248 6.387 16.421 -1.0616 2.4236 1.8107 84PHE CD256779 6.406 6.349 16.724 0.2934 -0.6102 0.1135 84PHE HD256780 6.404 6.381 16.827 -2.4403 1.9420 -0.6042 84PHE CE256781 6.312 6.389 16.627 -0.0294 0.0506 0.6710 84PHE HE256782 6.227 6.449 16.657 -0.0494 0.6804 -0.6009 84PHE C56783 6.775 6.408 16.672 0.1583 0.0915 0.0937 84PHE O56784 6.797 6.420 16.552 -0.1371 0.7008 0.2289 85ILE N56785 6.777 6.519 16.754 -0.7225 0.0740 -1.0453 85ILE HN56786 6.770 6.503 16.852 2.0630 -1.0459 -0.9328 85ILE CA56787 6.794 6.659 16.715 0.8925 0.4552 -0.4087 85ILE HA56788 6.711 6.684 16.652 0.3791 2.7060 1.0495 85ILE CB56789 6.777 6.751 16.845 -0.1518 0.2501 -0.1223 85ILE HB56790 6.848 6.712 16.920 -1.8802 0.9080 1.9371 85ILE CG256791 6.805 6.897 16.812 -0.0664 -1.0022 -0.1551 85ILE HG2156792 6.909 6.914 16.778 -0.3594 -0.3711 -0.7585 85ILE HG2256793 6.802 6.963 16.901 0.5739 -0.7156 -0.3389 85ILE HG2356794 6.736 6.955 16.748 -0.7773 -0.7354 0.8256 85ILE CG156795 6.642 6.742 16.912 0.4211 -0.1362 -0.6627 85ILE HG1156796 6.620 6.635 16.931 -0.2070 -0.0448 -0.8826 85ILE HG1256797 6.561 6.768 16.841 0.2545 0.1263 -0.3823 85ILE CD56798 6.632 6.819 17.036 0.1880 -0.3350 -0.2311 85ILE HD156799 6.540 6.784 17.088 -1.2356 -1.4594 -3.2531 85ILE HD256800 6.634 6.930 17.027 1.8359 -0.1348 1.8660 85ILE HD356801 6.723 6.788 17.091 0.8243 1.1026 -0.4319 85ILE C56802 6.923 6.687 16.644 -0.1175 -0.4161 0.0623 85ILE O56803 6.924 6.733 16.526 -0.3225 -0.1255 -0.0230 86LEU N56804 7.039 6.657 16.707 -0.2795 0.1702 0.6850 86LEU HN56805 7.031 6.610 16.795 -0.2456 -0.0970 0.5455 86LEU CA56806 7.165 6.702 16.656 0.3628 -0.3884 -0.6773 86LEU HA56807 7.156 6.805 16.627 -0.9003 -0.3202 -0.0967 86LEU CB56808 7.263 6.680 16.771 0.1971 -0.2470 -0.3062 86LEU HB156809 7.369 6.681 16.738 0.3214 -0.5565 0.0816 86LEU HB256810 7.255 6.585 16.827 0.0329 0.2633 0.5475 86LEU CG56811 7.248 6.785 16.893 0.0158 0.0425 0.8225 86LEU HG56812 7.142 6.772 16.924 -0.1336 -3.0482 -0.6111 86LEU CD156813 7.340 6.745 17.014 0.0134 -0.0864 -0.1308 86LEU HD1156814 7.314 6.639 17.032 -1.3480 0.0598 -1.0721 86LEU HD1256815 7.328 6.825 17.090 -1.5459 -0.4901 0.0855 86LEU HD1356816 7.445 6.757 16.979 -0.5719 1.6935 -1.4348 86LEU CD256817 7.265 6.922 16.845 0.3921 -0.2455 -0.4795 86LEU HD2156818 7.366 6.942 16.805 1.9988 -0.1831 3.2317 86LEU HD2256819 7.250 6.988 16.933 -1.0042 -1.0193 -0.0987 86LEU HD2356820 7.186 6.963 16.778 -1.3111 1.6151 2.4177 86LEU C56821 7.212 6.625 16.530 -0.0993 0.2428 0.4888 86LEU O56822 7.258 6.683 16.430 -0.0429 -0.6112 0.1279 87VAL N56823 7.191 6.495 16.517 0.0176 -0.0660 0.1878 87VAL HN56824 7.161 6.437 16.593 0.5752 -0.4689 0.1063 87VAL CA56825 7.222 6.417 16.399 0.3065 0.0680 -0.9262 87VAL HA56826 7.323 6.434 16.365 0.3354 1.4222 -0.2267 87VAL CB56827 7.220 6.268 16.440 1.0024 0.1147 0.0541 87VAL HB56828 7.132 6.247 16.504 1.1942 1.2938 0.7364 87VAL CG156829 7.246 6.172 16.321 0.7986 0.4702 0.0155 87VAL HG1156830 7.350 6.194 16.288 0.1072 -1.3057 -3.8090 87VAL HG1256831 7.175 6.199 16.240 0.7828 -0.2932 -0.2273 87VAL HG1356832 7.231 6.065 16.347 0.7579 0.5715 0.4251 87VAL CG256833 7.339 6.247 16.536 0.1152 0.1459 0.1194 87VAL HG2156834 7.323 6.292 16.636 1.0154 -0.0164 0.3409 87VAL HG2256835 7.431 6.285 16.487 0.3658 -2.2146 -1.4133 87VAL HG2356836 7.338 6.136 16.547 -2.7519 -0.0752 -1.1607 87VAL C56837 7.129 6.451 16.282 0.0914 0.5364 -0.3380 87VAL O56838 7.173 6.463 16.167 0.2276 0.5189 -0.3809 88TYR N56839 7.004 6.482 16.314 -0.0725 -0.0400 0.3419 88TYR HN56840 6.985 6.477 16.412 0.1168 -0.1749 0.3727 88TYR CA56841 6.905 6.532 16.216 -0.0522 -0.3465 0.1387 88TYR HA56842 6.900 6.467 16.130 -4.4488 -2.9554 2.0212 88TYR CB56843 6.764 6.563 16.278 0.4307 -0.6890 -0.4189 88TYR HB156844 6.772 6.625 16.369 -1.4939 -1.0822 0.0436 88TYR HB256845 6.720 6.467 16.312 1.7964 -1.0152 0.5089 88TYR CG56846 6.657 6.624 16.187 0.2275 0.1227 -0.5077 88TYR CD156847 6.571 6.541 16.111 -0.5092 -0.5689 -0.4944 88TYR HD156848 6.580 6.434 16.117 0.3515 -0.5929 -1.7663 88TYR CE156849 6.477 6.603 16.022 -0.1226 -1.1817 0.5816 88TYR HE156850 6.416 6.537 15.962 -0.1955 -0.5053 -0.0961 88TYR CZ56851 6.470 6.742 16.004 0.0424 -0.5986 -0.0724 88TYR OH56852 6.359 6.798 15.929 -0.0828 -0.0376 -0.3654 88TYR HH56853 6.311 6.722 15.893 -2.5326 0.8721 0.7444 88TYR CD256854 6.647 6.764 16.181 -0.5712 0.1362 0.1704 88TYR HD256855 6.714 6.823 16.241 0.6183 -2.3406 1.4099 88TYR CE256856 6.550 6.820 16.084 0.3406 -0.2993 0.0762 88TYR HE256857 6.530 6.925 16.096 -1.7172 -0.8198 1.7465 88TYR C56858 6.961 6.660 16.157 -0.0573 -0.2220 1.1382 88TYR O56859 6.967 6.674 16.035 -0.1151 -0.1766 0.0321 89CYS N56860 7.002 6.760 16.238 -0.1559 0.1114 -0.1557 89CYS HN56861 6.998 6.745 16.336 1.0580 -1.0608 -0.2606 89CYS CA56862 7.058 6.891 16.196 -0.0690 0.3253 0.3626 89CYS HA56863 6.991 6.954 16.140 1.9558 1.6958 -0.6277 89CYS CB56864 7.081 6.974 16.321 -0.5571 0.6548 0.6126 89CYS HB156865 7.109 7.071 16.275 -1.2294 0.2590 -0.6724 89CYS HB256866 7.165 6.946 16.388 0.5465 0.2365 -0.8913 89CYS SG56867 6.930 7.027 16.415 0.1089 0.3087 -0.1590 89CYS HG156868 6.886 6.903 16.432 -1.3665 1.1337 2.9605 89CYS C56869 7.196 6.881 16.118 -0.2599 0.1703 0.5389 89CYS O56870 7.221 6.965 16.030 -0.4321 0.5712 -0.2668 90THR N56871 7.294 6.795 16.165 0.6683 0.0471 1.2611 90THR HN56872 7.284 6.727 16.239 3.3815 0.0219 1.7272 90THR CA56873 7.425 6.792 16.105 -0.5484 0.2065 -0.0611 90THR HA56874 7.439 6.880 16.045 -0.8696 -1.1150 -2.1827 90THR CB56875 7.541 6.766 16.200 -0.1607 -0.1831 -0.5730 90THR HB56876 7.641 6.759 16.152 -0.5745 0.5058 -1.5458 90THR OG156877 7.519 6.643 16.273 -0.1938 0.3395 0.3019 90THR HG156878 7.444 6.659 16.330 -0.3368 -2.1791 0.9033 90THR CG256879 7.542 6.874 16.310 -0.2269 0.1344 0.9768 90THR HG2156880 7.444 6.865 16.362 -1.1322 2.7940 -0.0880 90THR HG2256881 7.527 6.969 16.254 -0.2799 1.2074 2.7349 90THR HG2356882 7.631 6.872 16.376 0.9340 -0.8722 -0.5352 90THR C56883 7.447 6.690 15.993 0.0315 -0.1542 -0.2491 90THR O56884 7.546 6.693 15.923 -0.0121 -0.0617 0.1554 91ALA N56885 7.345 6.611 15.951 -0.0948 0.2918 0.7806 91ALA HN56886 7.258 6.608 16.001 -1.3948 3.1813 -1.0057 91ALA CA56887 7.365 6.509 15.843 0.1069 -0.8677 -0.1393 91ALA HA56888 7.423 6.428 15.884 0.4736 0.0523 1.2272 91ALA CB56889 7.223 6.458 15.809 -0.0226 0.9148 -0.1656 91ALA HB156890 7.165 6.552 15.794 2.7939 3.1264 1.6272 91ALA HB256891 7.178 6.403 15.894 1.1735 -0.9832 -0.7027 91ALA HB356892 7.212 6.386 15.726 -0.0911 -0.8680 1.3278 91ALA C56893 7.416 6.546 15.709 -0.2176 -0.1290 0.2106 91ALA O56894 7.489 6.481 15.644 0.2899 0.5004 -0.6532 92GLY N56895 7.382 6.664 15.661 -0.2239 0.6103 -0.3120 92GLY HN56896 7.334 6.728 15.721 2.1001 0.5349 1.7858 92GLY CA56897 7.419 6.703 15.526 -0.1151 -0.4143 0.4580 92GLY HA156898 7.343 6.766 15.483 0.8629 1.5777 1.5015 92GLY HA256899 7.437 6.617 15.462 0.8832 0.9324 -1.1516 92GLY C56900 7.533 6.800 15.521 0.0463 -0.0813 0.4416 92GLY O56901 7.587 6.834 15.422 -0.2737 -0.3682 0.5022 93ILE N56902 7.574 6.860 15.641 0.4280 0.6948 0.2182 93ILE HN56903 7.519 6.835 15.720 0.4859 1.0543 0.3754 93ILE CA56904 7.693 6.941 15.660 -0.6284 0.3617 0.3501 93ILE HA56905 7.712 6.982 15.562 -1.8001 -0.7972 -0.4000 93ILE CB56906 7.674 7.046 15.764 -0.0137 -0.0055 0.6399 93ILE HB56907 7.655 6.995 15.861 -0.7619 -0.5737 0.2067 93ILE CG256908 7.795 7.136 15.776 -0.0907 0.3094 0.1950 93ILE HG2156909 7.881 7.072 15.806 -2.0241 -3.5716 -1.6985 93ILE HG2256910 7.780 7.208 15.859 0.1723 1.1496 -0.4761 93ILE HG2356911 7.825 7.196 15.687 -2.0539 2.3342 0.8077 93ILE CG156912 7.553 7.133 15.744 0.5258 -0.1347 -0.5019 93ILE HG1156913 7.551 7.208 15.826 0.4844 0.2049 -0.8111 93ILE HG1256914 7.466 7.065 15.752 -1.4474 2.1321 -1.6011 93ILE CD56915 7.546 7.214 15.616 0.2211 0.6998 -0.2020 93ILE HD156916 7.545 7.149 15.526 0.1986 -2.0647 1.6471 93ILE HD256917 7.633 7.283 15.614 -0.0962 1.0771 -1.2108 93ILE HD356918 7.449 7.266 15.621 -0.0851 0.0414 1.0949 93ILE C56919 7.813 6.853 15.688 -0.1808 -0.8403 0.1821 93ILE O56920 7.920 6.890 15.634 0.8151 -0.2240 -0.3561 94SER N56921 7.800 6.745 15.771 -0.1307 0.4003 0.1865 94SER HN56922 7.721 6.738 15.832 -1.2155 -0.6879 -1.2734 94SER CA56923 7.918 6.660 15.813 -0.2002 -0.7516 -0.0775 94SER HA56924 8.003 6.682 15.750 0.4828 -0.3784 0.9464 94SER CB56925 7.962 6.696 15.954 0.3044 -0.9725 -0.7134 94SER HB156926 7.990 6.803 15.952 -1.1073 -0.5956 -1.7091 94SER HB256927 8.053 6.640 15.985 1.9634 1.4987 -0.8256 94SER OG56928 7.852 6.691 16.045 0.6987 -0.3211 -0.2115 94SER HG156929 7.903 6.665 16.122 3.5665 -1.6402 -2.3653 94SER C56930 7.890 6.512 15.809 0.7045 0.1728 0.0038 94SER O56931 7.977 6.434 15.783 0.7231 0.6897 0.0440 95GLY N56932 7.763 6.469 15.827 -0.0038 -0.6865 0.4889 95GLY HN56933 7.699 6.542 15.852 -0.4734 -0.7524 -0.4552 95GLY CA56934 7.730 6.326 15.840 0.6839 0.1716 0.1050 95GLY HA156935 7.810 6.258 15.815 1.4323 -0.2515 3.2979 95GLY HA256936 7.636 6.303 15.792 0.0195 -0.6934 1.7559 95GLY C56937 7.703 6.294 15.986 -0.2478 -0.1365 -0.0716 95GLY O56938 7.677 6.179 16.019 0.3691 0.0905 0.0855 96GLY N56939 7.693 6.402 16.072 -0.1265 0.0856 0.2340 96GLY HN56940 7.744 6.484 16.046 0.8937 -0.2527 1.1268 96GLY CA56941 7.661 6.405 16.208 0.1289 0.2439 0.2195 96GLY HA156942 7.554 6.408 16.219 0.3382 0.6023 2.8198 96GLY HA256943 7.716 6.486 16.254 0.2032 0.3227 -0.0094 96GLY C56944 7.711 6.289 16.294 -0.2200 0.4406 0.1023 96GLY O56945 7.633 6.209 16.345 0.1624 0.2799 -0.6159 97HSD N56946 7.842 6.272 16.315 -0.1200 -0.3273 -0.2616 97HSD HN56947 7.912 6.337 16.286 -1.1107 1.2846 0.7694 97HSD CA56948 7.884 6.163 16.396 0.4810 -0.0592 -0.3354 97HSD HA56949 7.826 6.074 16.373 -0.0232 -0.2513 1.4826 97HSD CB56950 8.032 6.129 16.362 -0.3442 -0.4005 -0.1653 97HSD HB156951 8.082 6.061 16.435 -1.2073 0.6033 1.4322 97HSD HB256952 8.086 6.226 16.358 -2.2651 0.6901 -0.8085 97HSD ND156953 7.956 6.062 16.130 -0.1572 -1.3365 -0.1845 97HSD HD156954 7.858 6.079 16.138 0.2936 1.4884 0.3406 97HSD CG56955 8.047 6.074 16.229 -0.7984 0.0505 0.2850 97HSD CE156956 8.018 6.003 16.024 0.1662 0.5383 -0.4712 97HSD HE156957 7.969 5.988 15.928 -1.0523 2.9884 -0.2994 97HSD NE256958 8.141 5.974 16.051 0.3518 -0.2254 -0.0385 97HSD CD256959 8.160 6.015 16.181 -0.3465 -0.5396 -0.2691 97HSD HD256960 8.260 5.999 16.219 -1.1869 -0.6184 2.0624 97HSD C56961 7.880 6.184 16.539 0.0804 0.1846 0.5938 97HSD O56962 7.835 6.092 16.612 0.0851 0.2794 0.5162 98ILE N56963 7.918 6.304 16.587 -0.4847 0.3208 -0.7042 98ILE HN56964 7.967 6.371 16.531 0.4492 0.3755 0.1530 98ILE CA56965 7.892 6.362 16.721 0.0952 0.2572 0.3749 98ILE HA56966 7.933 6.462 16.714 -0.9757 0.8579 2.1570 98ILE CB56967 7.740 6.378 16.756 0.6564 -0.2914 -0.4735 98ILE HB56968 7.699 6.281 16.792 -1.7492 1.5699 2.2282 98ILE CG256969 7.716 6.475 16.874 -0.4022 0.5147 0.1079 98ILE HG2156970 7.748 6.573 16.832 0.4050 -1.0175 -3.1605 98ILE HG2256971 7.768 6.447 16.968 -1.9155 1.1612 1.1701 98ILE HG2356972 7.607 6.469 16.893 -0.6586 0.4267 -1.2704 98ILE CG156973 7.644 6.435 16.641 0.0325 0.8006 0.3705 98ILE HG1156974 7.546 6.473 16.678 -1.5312 -0.1619 -2.4464 98ILE HG1256975 7.619 6.351 16.572 -0.8501 0.3769 1.1881 98ILE CD56976 7.715 6.546 16.561 -0.4644 -0.1960 0.1527 98ILE HD156977 7.793 6.598 16.621 -0.6961 0.7286 -0.3276 98ILE HD256978 7.636 6.621 16.538 -1.8833 -1.6905 0.0063 98ILE HD356979 7.760 6.518 16.463 -0.2153 -0.0559 0.2267 98ILE C56980 7.967 6.287 16.836 0.4766 -0.0058 0.4584 98ILE O56981 7.975 6.332 16.951 1.1035 -0.4129 -0.2405 99ASN N56982 8.013 6.172 16.809 0.4791 0.2919 0.0408 99ASN HN56983 7.989 6.136 16.719 -1.1028 0.2183 0.4533 99ASN CA56984 8.064 6.076 16.905 -0.3005 0.4635 -0.1863 99ASN HA56985 8.080 6.119 17.003 2.4086 -1.4813 0.3627 99ASN CB56986 7.951 5.965 16.936 -0.0057 0.2428 0.1475 99ASN HB156987 7.938 5.910 16.840 -1.6240 -1.4915 1.3002 99ASN HB256988 7.856 6.021 16.952 -0.0557 1.1000 -2.6114 99ASN CG56989 7.981 5.849 17.032 0.4741 -0.3769 -0.5124 99ASN OD156990 8.096 5.836 17.069 -0.5200 0.3563 -0.3741 99ASN ND256991 7.870 5.777 17.059 0.2080 0.0302 -0.2187 99ASN HD2156992 7.880 5.703 17.126 -1.0767 -0.4532 -0.5187 99ASN HD2256993 7.785 5.790 17.007 0.2841 -0.3989 -0.4560 99ASN C56994 8.194 6.019 16.850 0.4073 0.9317 0.0576 99ASN O56995 8.201 5.989 16.730 -0.7264 0.1851 -0.0792 100PRO N56996 8.300 5.998 16.932 -0.3203 0.0526 0.1908 100PRO CD56997 8.334 6.088 17.046 0.0094 0.6319 -0.0077 100PRO HD156998 8.283 6.044 17.135 -0.2919 -2.4505 -1.5968 100PRO HD256999 8.284 6.188 17.041 0.6187 0.9862 0.7843 100PRO CA57000 8.421 5.941 16.875 1.2418 -0.4868 0.0546 100PRO HA57001 8.440 5.994 16.783 1.3573 5.5925 3.0789 100PRO CB57002 8.523 5.962 16.991 -0.6223 -0.0584 -0.4339 100PRO HB157003 8.626 5.966 16.950 -0.6272 -0.4768 -0.4952 100PRO HB257004 8.531 5.873 17.057 -0.0142 1.0959 1.1094 100PRO CG57005 8.484 6.083 17.067 -0.0472 0.4808 -0.1740 100PRO HG157006 8.505 6.097 17.175 -0.8859 1.1153 -0.0790 100PRO HG257007 8.525 6.176 17.023 -2.8360 0.4405 -3.2413 100PRO C57008 8.406 5.793 16.851 -0.5962 -0.3763 0.3044 100PRO O57009 8.481 5.741 16.765 -0.1433 -0.1523 -0.5737 101ALA N57010 8.328 5.718 16.928 -0.0424 -0.5271 0.5128 101ALA HN57011 8.276 5.771 16.995 -0.7818 -0.2665 -0.2551 101ALA CA57012 8.300 5.577 16.916 0.2431 -0.1972 -0.5717 101ALA HA57013 8.398 5.531 16.921 0.5639 0.5765 0.5259 101ALA CB57014 8.204 5.532 17.026 0.3432 0.3577 -1.0768 101ALA HB157015 8.229 5.580 17.123 -1.3993 0.8018 -0.8146 101ALA HB257016 8.198 5.423 17.047 -2.3737 0.5942 -0.2807 101ALA HB357017 8.096 5.558 17.022 -0.0146 -0.9562 -0.5436 101ALA C57018 8.238 5.546 16.779 -0.7380 -0.4545 -0.1313 101ALA O57019 8.265 5.451 16.706 -0.2777 0.7576 -0.1144 102VAL N57020 8.141 5.636 16.741 0.0431 -0.1094 0.3271 102VAL HN57021 8.108 5.708 16.802 -1.4981 -0.1541 -0.4121 102VAL CA57022 8.081 5.649 16.612 -0.5781 0.4193 0.2913 102VAL HA57023 8.051 5.548 16.587 2.4146 0.0252 -2.3663 102VAL CB57024 7.966 5.741 16.614 -0.0184 0.1475 -0.4589 102VAL HB57025 7.996 5.844 16.642 -0.3022 -0.2368 1.4191 102VAL CG157026 7.887 5.752 16.478 -0.5049 -0.5578 0.8651 102VAL HG1157027 7.780 5.779 16.492 -1.1322 -2.9619 1.0812 102VAL HG1257028 7.900 5.658 16.421 0.7229 0.3284 -0.3912 102VAL HG1357029 7.936 5.830 16.416 -0.9780 -1.0301 -0.1104 102VAL CG257030 7.861 5.681 16.711 -0.3541 -0.0891 0.3645 102VAL HG2157031 7.897 5.693 16.816 -1.5706 1.7058 0.6270 102VAL HG2257032 7.825 5.577 16.696 -0.0786 -0.2579 0.8300 102VAL HG2357033 7.771 5.744 16.724 -0.4865 -0.0691 -0.5913 102VAL C57034 8.174 5.688 16.499 0.1468 0.0588 0.8250 102VAL O57035 8.169 5.627 16.391 -0.0132 0.4752 0.4961 103THR N57036 8.265 5.784 16.519 -0.3334 -0.0951 0.0274 103THR HN57037 8.271 5.826 16.609 -1.4741 -0.8058 0.4539 103THR CA57038 8.376 5.809 16.424 0.0179 0.0059 -0.4933 103THR HA57039 8.334 5.829 16.327 -0.9810 -0.5643 -0.1984 103THR CB57040 8.458 5.932 16.467 0.9215 0.9335 -0.4050 103THR HB57041 8.527 5.921 16.553 1.3941 2.0547 -0.6167 103THR OG157042 8.371 6.043 16.486 0.0948 -0.2002 0.1266 103THR HG157043 8.338 6.045 16.576 -0.2614 2.5125 0.0224 103THR CG257044 8.552 5.976 16.347 0.2393 -0.2976 0.0434 103THR HG2157045 8.604 5.887 16.304 -0.6318 -0.1169 -1.4751 103THR HG2257046 8.624 6.050 16.387 -0.2079 -0.0509 0.3991 103THR HG2357047 8.493 6.013 16.260 -1.8839 -1.1209 1.0809 103THR C57048 8.464 5.685 16.415 -0.7515 -0.4769 -1.0497 103THR O57049 8.486 5.628 16.309 0.4344 -0.2158 -0.1993 104PHE N57050 8.516 5.625 16.530 0.0022 0.0142 0.3374 104PHE HN57051 8.492 5.659 16.620 -0.7830 0.5350 -0.0481 104PHE CA57052 8.594 5.505 16.522 0.1841 -0.0437 0.5089 104PHE HA57053 8.674 5.529 16.453 -1.2886 1.1768 -0.8485 104PHE CB57054 8.644 5.466 16.664 0.2705 0.6579 0.4572 104PHE HB157055 8.559 5.427 16.723 0.4239 -0.4352 -0.0237 104PHE HB257056 8.697 5.549 16.715 1.5227 -0.0536 0.3402 104PHE CG57057 8.745 5.350 16.661 -0.1994 -0.3298 0.1626 104PHE CD157058 8.848 5.338 16.563 0.6574 -0.1285 0.3871 104PHE HD157059 8.847 5.420 16.493 -0.7409 0.2199 0.7680 104PHE CE157060 8.927 5.224 16.554 0.1492 -0.6510 -0.1052 104PHE HE157061 9.000 5.212 16.475 -1.3607 -1.9886 -1.3806 104PHE CZ57062 8.929 5.132 16.655 0.1413 -0.2739 0.0318 104PHE HZ57063 9.004 5.057 16.635 -0.7173 -1.2471 0.3814 104PHE CD257064 8.747 5.260 16.764 -0.6890 0.4581 -0.2992 104PHE HD257065 8.681 5.283 16.847 0.3089 0.7025 0.4394 104PHE CE257066 8.839 5.155 16.765 -0.5755 -0.3036 -0.5019 104PHE HE257067 8.841 5.083 16.846 2.2781 -1.2423 -1.2971 104PHE C57068 8.522 5.382 16.465 -0.0323 0.7320 -0.3037 104PHE O57069 8.574 5.309 16.382 -0.0660 -0.4408 0.3688 105GLY N57070 8.394 5.361 16.489 -0.2040 0.5325 0.0472 105GLY HN57071 8.370 5.425 16.562 -0.4435 1.5797 -0.9173 105GLY CA57072 8.301 5.273 16.423 0.1232 0.5788 0.0482 105GLY HA157073 8.205 5.301 16.464 1.3528 2.9118 1.6072 105GLY HA257074 8.315 5.171 16.454 -0.4502 0.4204 -0.2027 105GLY C57075 8.286 5.286 16.272 -0.2053 -0.6427 0.0938 105GLY O57076 8.305 5.187 16.198 -0.3548 0.2699 -0.0041 106LEU N57077 8.264 5.410 16.222 -0.1038 -0.5777 -0.0996 106LEU HN57078 8.253 5.497 16.269 0.9571 -0.0809 -0.7203 106LEU CA57079 8.262 5.426 16.079 0.3224 -0.3530 -0.3865 106LEU HA57080 8.218 5.335 16.041 1.2680 -0.9763 -0.0284 106LEU CB57081 8.188 5.553 16.043 0.1904 1.0700 0.7573 106LEU HB157082 8.188 5.583 15.936 -0.9765 1.6857 0.9086 106LEU HB257083 8.232 5.635 16.105 -0.1213 1.0037 1.0700 106LEU CG57084 8.035 5.539 16.076 0.8428 0.1572 0.0944 106LEU HG57085 8.031 5.511 16.184 2.6884 1.7135 0.6102 106LEU CD157086 7.961 5.672 16.072 0.3725 -0.7932 0.3656 106LEU HD1157087 7.937 5.714 15.972 -0.3071 -1.2404 0.3369 106LEU HD1257088 8.017 5.759 16.113 -0.5606 0.7395 -1.4559 106LEU HD1357089 7.869 5.654 16.131 -0.1117 -0.0471 -0.1472 106LEU CD257090 7.954 5.436 15.993 0.3174 -0.2323 0.7391 106LEU HD2157091 7.851 5.435 16.036 -0.1030 -0.9884 -0.2253 106LEU HD2257092 7.989 5.331 15.995 -1.1119 -0.8160 -1.1850 106LEU HD2357093 7.928 5.463 15.888 1.6079 0.6290 0.6190 106LEU C57094 8.394 5.418 16.013 0.0604 0.1464 0.0498 106LEU O57095 8.401 5.374 15.900 0.4406 0.4334 -0.3248 107LEU N57096 8.499 5.455 16.086 -0.4985 -0.0412 0.6167 107LEU HN57097 8.483 5.492 16.177 -2.8985 -1.5309 0.8927 107LEU CA57098 8.636 5.447 16.049 -0.3290 -0.0662 0.5395 107LEU HA57099 8.643 5.484 15.948 -1.5751 -2.1001 -0.3591 107LEU CB57100 8.727 5.523 16.154 0.6053 0.0204 0.2828 107LEU HB157101 8.692 5.482 16.251 -0.5145 1.9761 0.7529 107LEU HB257102 8.698 5.629 16.136 -0.3825 -0.5867 -2.1292 107LEU CG57103 8.877 5.502 16.120 0.7635 -0.0041 0.7950 107LEU HG57104 8.912 5.399 16.101 -0.1702 -0.3454 0.8770 107LEU CD157105 8.912 5.574 15.992 0.2133 0.2378 -0.1479 107LEU HD1157106 9.018 5.563 15.961 -0.0968 -1.0408 -0.8260 107LEU HD1257107 8.894 5.683 16.004 -1.8153 -0.1132 0.3102 107LEU HD1357108 8.852 5.533 15.908 2.1666 1.6997 -2.3783 107LEU CD257109 8.964 5.552 16.238 0.6951 0.4293 -0.0977 107LEU HD2157110 8.941 5.484 16.323 -0.7560 -1.2380 -1.7430 107LEU HD2257111 8.941 5.659 16.257 1.8097 0.7683 -0.5566 107LEU HD2357112 9.070 5.547 16.204 0.6588 1.1520 -0.3175 107LEU C57113 8.667 5.300 16.033 -1.0574 -0.0179 -1.1489 107LEU O57114 8.731 5.256 15.932 -0.3068 -0.7248 -0.8042 108LEU N57115 8.635 5.214 16.130 0.5196 0.5738 -0.1034 108LEU HN57116 8.590 5.237 16.216 -0.3093 -0.9907 -0.0779 108LEU CA57117 8.659 5.071 16.119 0.0138 0.2303 -0.5061 108LEU HA57118 8.766 5.059 16.115 0.4804 3.6658 -0.7999 108LEU CB57119 8.604 5.000 16.247 -0.5708 -0.4274 1.1599 108LEU HB157120 8.598 4.890 16.238 -2.4993 -0.1492 -2.0978 108LEU HB257121 8.499 5.034 16.257 -0.1320 0.7139 2.3185 108LEU CG57122 8.687 5.023 16.373 -0.3949 0.0357 -0.1037 108LEU HG57123 8.715 5.130 16.371 -0.6962 0.1303 -2.7223 108LEU CD157124 8.597 5.020 16.496 0.5915 -0.9656 -0.1131 108LEU HD1157125 8.513 5.092 16.490 -0.6204 -2.3950 -0.7213 108LEU HD1257126 8.654 5.024 16.592 0.6431 -1.7462 -0.1026 108LEU HD1357127 8.543 4.923 16.499 -0.7457 -0.2756 -1.0634 108LEU CD257128 8.814 4.933 16.371 -0.3856 0.3463 0.5494 108LEU HD2157129 8.881 4.967 16.289 -1.4098 1.7328 0.2489 108LEU HD2257130 8.792 4.825 16.360 1.9637 -0.1826 0.4714 108LEU HD2357131 8.887 4.948 16.454 -0.1952 2.7222 0.0335 108LEU C57132 8.591 5.000 15.996 0.1635 -0.5180 -0.5970 108LEU O57133 8.653 4.924 15.921 -0.4072 -0.3560 0.0562 109ALA N57134 8.464 5.041 15.971 -0.1997 -0.3171 -0.4707 109ALA HN57135 8.405 5.093 16.033 -1.0584 -1.9198 0.1280 109ALA CA57136 8.396 4.991 15.846 -0.0218 -0.1711 0.7285 109ALA HA57137 8.407 4.884 15.831 0.5540 0.0443 -0.5705 109ALA CB57138 8.248 5.029 15.857 0.2425 -0.0085 -1.1579 109ALA HB157139 8.209 4.970 15.943 -1.8579 -1.0100 -2.6766 109ALA HB257140 8.187 4.998 15.769 -0.4218 -2.5678 0.1009 109ALA HB357141 8.247 5.138 15.878 4.1308 -0.1832 0.7928 109ALA C57142 8.455 5.059 15.717 0.0233 0.2211 0.1292 109ALA O57143 8.427 5.022 15.603 0.1764 0.8102 0.7464 110ARG N57144 8.545 5.158 15.730 0.2823 0.0609 0.2498 110ARG HN57145 8.570 5.187 15.822 3.5235 -0.6397 -0.2847 110ARG CA57146 8.629 5.220 15.632 -0.1155 0.0920 -0.2980 110ARG HA57147 8.718 5.253 15.684 1.3834 -2.5054 -1.0206 110ARG CB57148 8.690 5.118 15.527 0.3584 0.4504 0.0068 110ARG HB157149 8.741 5.168 15.442 -2.4163 1.8352 -0.9836 110ARG HB257150 8.619 5.050 15.476 2.4782 -1.2573 -0.7979 110ARG CG57151 8.793 5.027 15.599 0.7236 -0.2014 0.1510 110ARG HG157152 8.743 4.948 15.659 -1.4184 0.4176 -0.7203 110ARG HG257153 8.854 5.088 15.669 -0.7406 1.3784 0.1114 110ARG CD57154 8.867 4.938 15.499 0.6931 0.9168 0.1667 110ARG HD157155 8.791 4.893 15.431 1.6846 1.1102 -1.1053 110ARG HD257156 8.904 4.852 15.557 0.8465 0.6876 -0.2663 110ARG NE57157 8.965 5.019 15.435 0.5335 -0.4120 0.4728 110ARG HE57158 8.958 5.118 15.433 0.1072 -0.4153 1.5444 110ARG CZ57159 9.044 4.961 15.350 -0.5484 -0.5490 0.0554 110ARG NH157160 9.109 5.045 15.266 0.2883 0.4336 0.0152 110ARG HH1157161 9.074 5.136 15.245 0.9250 0.3418 -1.5735 110ARG HH1257162 9.188 5.011 15.214 0.4954 2.5304 -1.1266 110ARG NH257163 9.081 4.835 15.351 0.1753 -0.0063 0.2828 110ARG HH2157164 9.055 4.778 15.429 1.2612 -0.0592 0.6264 110ARG HH2257165 9.148 4.799 15.286 1.1664 -2.0565 2.2718 110ARG C57166 8.553 5.330 15.562 -0.0620 -0.2781 -0.2291 110ARG O57167 8.590 5.378 15.458 -0.0654 -0.5444 0.6211 111LYS N57168 8.444 5.374 15.622 -0.4003 -0.0060 0.6176 111LYS HN57169 8.426 5.343 15.715 -0.6943 1.3795 1.0418 111LYS CA57170 8.348 5.469 15.569 0.1187 -0.1812 -0.1285 111LYS HA57171 8.337 5.449 15.464 2.2362 -1.0501 -0.2269 111LYS CB57172 8.213 5.438 15.632 0.6829 -0.1123 0.1357 111LYS HB157173 8.137 5.512 15.598 1.7606 1.3864 0.8741 111LYS HB257174 8.222 5.444 15.742 -0.4592 0.9890 0.1941 111LYS CG57175 8.152 5.303 15.591 -0.6855 0.0017 -0.8034 111LYS HG157176 8.061 5.281 15.652 -0.2886 0.1060 -0.1628 111LYS HG257177 8.224 5.229 15.630 -2.1995 0.1212 2.5937 111LYS CD57178 8.135 5.273 15.445 0.1715 0.1095 0.8809 111LYS HD157179 8.121 5.163 15.436 -0.6072 0.3077 -0.7469 111LYS HD257180 8.232 5.290 15.394 -0.4900 1.0592 -0.1295 111LYS CE57181 8.027 5.355 15.376 0.7439 -0.6527 0.1855 111LYS HE157182 8.054 5.462 15.367 0.4945 -0.6233 -0.3022 111LYS HE257183 7.929 5.353 15.427 -0.2618 0.4164 -1.5893 111LYS NZ57184 7.995 5.298 15.238 -0.2652 -0.3999 -0.4262 111LYS HZ157185 8.083 5.293 15.184 0.5436 0.2361 0.7883 111LYS HZ257186 7.932 5.371 15.199 0.2082 0.5315 0.4871 111LYS HZ357187 7.958 5.201 15.242 -3.3270 0.6861 0.5595 111LYS C57188 8.389 5.616 15.569 0.1072 -0.2123 -0.4611 111LYS O57189 8.333 5.696 15.490 -0.2188 0.0421 -0.6440 112VAL N57190 8.488 5.649 15.654 0.5266 0.0908 0.9057 112VAL HN57191 8.519 5.577 15.716 -0.4336 -1.7120 -0.6012 112VAL CA57192 8.535 5.787 15.677 -0.3541 -0.6987 0.0221 112VAL HA57193 8.517 5.854 15.595 -0.3348 -1.0173 -0.2454 112VAL CB57194 8.464 5.841 15.802 0.2295 -0.5406 0.0556 112VAL HB57195 8.356 5.841 15.773 0.8159 -1.4442 -2.3018 112VAL CG157196 8.494 5.767 15.932 -0.9333 0.6052 0.5015 112VAL HG1157197 8.602 5.743 15.943 -1.2171 -1.7924 -1.1108 112VAL HG1257198 8.443 5.670 15.950 -1.2778 0.0684 -2.7070 112VAL HG1357199 8.476 5.833 16.019 3.7688 0.0311 2.2086 112VAL CG257200 8.507 5.990 15.818 -0.3673 -0.3771 -0.8987 112VAL HG2157201 8.527 6.040 15.721 -1.5772 -0.0319 -0.9925 112VAL HG2257202 8.601 5.992 15.876 0.4378 -0.8728 -2.1498 112VAL HG2357203 8.424 6.049 15.864 0.9407 1.1666 -0.3917 112VAL C57204 8.687 5.779 15.694 0.7577 -0.3919 0.1228 112VAL O57205 8.737 5.685 15.755 0.0341 0.3617 -0.1986 113SER N57206 8.756 5.875 15.624 0.6362 0.5592 -0.6585 113SER HN57207 8.713 5.939 15.562 -0.1027 -0.7007 -1.4898 113SER CA57208 8.902 5.882 15.621 0.2752 -0.0792 0.2818 113SER HA57209 8.944 5.788 15.590 1.5320 1.6538 -3.9835 113SER CB57210 8.961 5.983 15.520 0.1376 0.0231 -0.6696 113SER HB157211 8.913 5.961 15.422 -3.4151 -1.4398 1.2397 113SER HB257212 9.070 5.962 15.509 1.1369 3.8376 0.3874 113SER OG57213 8.945 6.123 15.561 -0.4133 -0.4903 -0.1357 113SER HG157214 8.988 6.166 15.487 0.5749 -1.2510 -0.0291 113SER C57215 8.956 5.905 15.766 0.7190 -0.4575 0.6745 113SER O57216 8.899 5.975 15.841 0.3189 -0.2134 -0.1887 114LEU N57217 9.077 5.857 15.797 0.4588 0.7864 0.4162 114LEU HN57218 9.124 5.818 15.718 -0.7042 0.2751 -0.0366 114LEU CA57219 9.145 5.873 15.924 -0.1180 0.0371 -0.3703 114LEU HA57220 9.085 5.834 16.005 0.7452 -2.2449 -0.7776 114LEU CB57221 9.272 5.794 15.940 0.3143 0.0852 0.4953 114LEU HB157222 9.346 5.825 15.862 0.4797 -1.1482 0.1273 114LEU HB257223 9.258 5.686 15.918 0.3023 -0.1203 1.4682 114LEU CG57224 9.349 5.820 16.075 0.3734 -0.2318 -0.0723 114LEU HG57225 9.344 5.926 16.107 1.4140 0.7551 -2.8551 114LEU CD157226 9.298 5.738 16.194 0.2003 -0.4053 -0.0584 114LEU HD1157227 9.343 5.783 16.285 1.2241 -1.2401 -0.1424 114LEU HD1257228 9.328 5.631 16.197 -2.1718 -1.1808 -0.9123 114LEU HD1357229 9.188 5.734 16.210 0.2974 -0.0344 0.7380 114LEU CD257230 9.500 5.795 16.067 0.1427 -0.4710 -0.0535 114LEU HD2157231 9.513 5.687 16.044 0.7236 -0.4849 0.3095 114LEU HD2257232 9.539 5.822 16.168 -2.0043 0.2802 0.6471 114LEU HD2357233 9.543 5.862 15.991 -1.3859 2.1178 1.2047 114LEU C57234 9.175 6.014 15.964 0.3287 -0.7956 -0.1258 114LEU O57235 9.155 6.064 16.076 0.3774 0.7914 0.4932 115ILE N57236 9.217 6.098 15.865 -0.4503 -0.0626 -0.2201 115ILE HN57237 9.227 6.060 15.773 -2.7010 0.7826 -0.8658 115ILE CA57238 9.249 6.238 15.884 0.8424 -0.2073 0.3853 115ILE HA57239 9.309 6.244 15.973 -0.2629 -1.0407 1.2185 115ILE CB57240 9.327 6.301 15.768 0.0953 0.2355 0.3198 115ILE HB57241 9.266 6.279 15.678 0.1797 1.9699 -0.1910 115ILE CG257242 9.338 6.451 15.794 -0.1715 0.1892 -0.6724 115ILE HG2157243 9.429 6.498 15.752 -1.2151 3.0348 0.0479 115ILE HG2257244 9.351 6.461 15.904 0.9184 -0.7222 -0.7036 115ILE HG2357245 9.248 6.507 15.761 0.3632 1.1296 -0.5573 115ILE CG157246 9.466 6.238 15.743 0.5080 0.9616 -0.3725 115ILE HG1157247 9.517 6.298 15.665 0.1393 -0.4370 -1.7443 115ILE HG1257248 9.458 6.136 15.700 0.3629 0.2159 1.3176 115ILE CD57249 9.557 6.231 15.869 0.0199 -0.1044 0.0921 115ILE HD157250 9.526 6.313 15.937 0.3240 0.3360 -0.2944 115ILE HD257251 9.660 6.253 15.835 0.1880 -1.9733 -0.7440 115ILE HD357252 9.545 6.143 15.936 1.9008 1.1169 2.1786 115ILE C57253 9.117 6.317 15.910 -0.1217 -0.0991 0.0352 115ILE O57254 9.113 6.399 16.002 0.1782 -0.0466 -0.0914 116ARG N57255 9.010 6.298 15.834 0.2769 -0.0116 0.4961 116ARG HN57256 9.015 6.247 15.749 1.5227 0.6061 0.1739 116ARG CA57257 8.882 6.349 15.872 -0.0380 -0.4139 0.2017 116ARG HA57258 8.902 6.451 15.900 -1.7358 -0.5771 2.2822 116ARG CB57259 8.786 6.362 15.759 0.4156 -0.5649 0.4168 116ARG HB157260 8.775 6.266 15.705 -2.0371 0.6228 -1.3921 116ARG HB257261 8.825 6.431 15.681 -1.0435 -0.6512 -0.4282 116ARG CG57262 8.641 6.405 15.794 -0.7990 -0.3613 -0.6815 116ARG HG157263 8.638 6.512 15.825 -0.9683 -0.5754 0.0674 116ARG HG257264 8.599 6.345 15.878 -0.2370 -0.7123 -0.6544 116ARG CD57265 8.534 6.385 15.685 0.5317 0.0834 -0.6524 116ARG HD157266 8.437 6.424 15.724 0.7056 1.6555 -1.6634 116ARG HD257267 8.518 6.279 15.659 0.3254 0.3249 -1.5345 116ARG NE57268 8.570 6.452 15.558 0.3235 0.0626 -0.3429 116ARG HE57269 8.661 6.429 15.523 1.0902 -0.2941 1.7500 116ARG CZ57270 8.490 6.502 15.467 0.9770 0.9143 -0.6221 116ARG NH157271 8.365 6.528 15.493 0.5639 0.2175 -0.2981 116ARG HH1157272 8.331 6.528 15.587 1.3585 -0.3637 -0.0077 116ARG HH1257273 8.304 6.549 15.417 0.0831 -2.0872 -0.6219 116ARG NH257274 8.545 6.516 15.347 0.0921 0.8739 0.4867 116ARG HH2157275 8.641 6.493 15.331 -0.3704 -1.7537 0.9972 116ARG HH2257276 8.505 6.594 15.298 0.6434 1.3234 0.7544 116ARG C57277 8.823 6.297 15.998 -0.5126 0.5169 -0.0393 116ARG O57278 8.757 6.377 16.064 0.0882 0.0950 -0.1110 117ALA N57279 8.839 6.165 16.030 -0.2146 -0.4678 0.0903 117ALA HN57280 8.875 6.109 15.955 -0.6593 0.2578 -0.6783 117ALA CA57281 8.807 6.110 16.157 -0.3202 0.3573 0.0512 117ALA HA57282 8.702 6.132 16.172 -0.6046 -0.6047 -0.4168 117ALA CB57283 8.829 5.955 16.154 -0.3491 -0.1470 -0.1916 117ALA HB157284 8.783 5.909 16.244 -1.2756 -1.8040 -1.4458 117ALA HB257285 8.934 5.918 16.145 -0.2546 -0.6651 2.3935 117ALA HB357286 8.772 5.921 16.065 2.0323 -0.0833 -1.8476 117ALA C57287 8.875 6.169 16.276 -0.8669 0.2231 -0.8758 117ALA O57288 8.819 6.199 16.381 -0.0167 -0.4345 0.4111 118VAL N57289 9.004 6.195 16.265 -0.4262 -0.5822 -0.6659 118VAL HN57290 9.067 6.145 16.207 -0.3786 -1.0100 -0.2490 118VAL CA57291 9.076 6.283 16.362 -0.7915 -1.0543 0.2022 118VAL HA57292 9.073 6.246 16.464 1.2457 -1.3951 0.1806 118VAL CB57293 9.233 6.268 16.342 0.7143 -0.9832 0.2637 118VAL HB57294 9.248 6.286 16.233 -2.3342 -0.2916 -0.1277 118VAL CG157295 9.311 6.358 16.436 -0.2617 -0.1169 0.9462 118VAL HG1157296 9.292 6.328 16.541 2.5839 1.6970 2.1050 118VAL HG1257297 9.296 6.467 16.418 -2.5906 -0.8256 -2.3540 118VAL HG1357298 9.419 6.349 16.412 -0.1310 1.1547 0.9900 118VAL CG257299 9.279 6.127 16.376 -0.2181 0.7852 -0.3429 118VAL HG2157300 9.383 6.094 16.353 -0.5397 -0.8576 0.4339 118VAL HG2257301 9.230 6.049 16.315 1.7123 0.5628 -1.7038 118VAL HG2357302 9.250 6.107 16.481 -0.5938 3.8341 0.2192 118VAL C57303 9.040 6.431 16.362 0.4393 0.4582 -0.0444 118VAL O57304 9.012 6.479 16.470 -0.2464 0.0338 0.0857 119GLY N57305 9.010 6.499 16.247 -0.8573 -0.2150 0.2713 119GLY HN57306 9.034 6.447 16.165 3.4737 0.2471 1.0431 119GLY CA57307 8.930 6.621 16.244 0.0395 0.0180 0.1521 119GLY HA157308 8.904 6.635 16.140 1.8588 -1.0448 -0.4903 119GLY HA257309 8.987 6.702 16.287 1.1656 -0.3176 -0.6584 119GLY C57310 8.804 6.623 16.319 0.0271 0.0723 -0.0871 119GLY O57311 8.788 6.703 16.406 0.4984 -0.2461 -0.7551 120TYR N57312 8.707 6.527 16.284 -0.5272 0.0985 -0.9623 120TYR HN57313 8.734 6.458 16.216 2.3283 -0.1021 0.2235 120TYR CA57314 8.583 6.511 16.363 0.4333 -0.4997 -0.5910 120TYR HA57315 8.530 6.605 16.363 -1.4456 -1.4854 1.0777 120TYR CB57316 8.494 6.398 16.299 0.1950 0.3568 0.1256 120TYR HB157317 8.419 6.366 16.375 0.2351 -1.2165 -0.4782 120TYR HB257318 8.568 6.317 16.284 -0.4718 -0.2648 0.1292 120TYR CG57319 8.426 6.434 16.169 0.0937 -0.0537 -0.3474 120TYR CD157320 8.465 6.544 16.085 0.1726 0.3751 0.1562 120TYR HD157321 8.542 6.614 16.115 0.7025 -0.1805 0.1113 120TYR CE157322 8.397 6.574 15.966 0.3118 0.2883 0.3740 120TYR HE157323 8.416 6.655 15.898 -0.6681 -1.6931 -2.4178 120TYR CZ57324 8.291 6.492 15.920 -0.0185 -0.0126 0.3962 120TYR OH57325 8.233 6.520 15.789 -0.4122 0.6204 -0.5426 120TYR HH57326 8.160 6.459 15.773 -1.2787 2.0643 -2.4682 120TYR CD257327 8.314 6.359 16.127 -0.3980 0.8427 0.2843 120TYR HD257328 8.280 6.275 16.186 0.0418 -1.6239 -2.7025 120TYR CE257329 8.251 6.385 16.003 -0.0457 -0.1902 0.1170 120TYR HE257330 8.168 6.325 15.968 1.3599 -1.0731 -1.8893 120TYR C57331 8.604 6.486 16.517 0.1415 0.5633 -0.0869 120TYR O57332 8.541 6.558 16.592 -0.5334 -0.1326 0.1513 121MET N57333 8.702 6.391 16.559 0.5043 0.3666 -0.4506 121MET HN57334 8.763 6.339 16.499 0.4072 0.4694 -0.6389 121MET CA57335 8.732 6.366 16.698 0.3853 0.1819 0.3193 121MET HA57336 8.641 6.340 16.750 -0.1041 -0.2128 -0.7105 121MET CB57337 8.824 6.243 16.720 0.3771 -0.7958 -0.1801 121MET HB157338 8.865 6.246 16.824 0.5306 -0.6009 -0.2454 121MET HB257339 8.905 6.261 16.646 -0.0770 3.2092 0.0785 121MET CG57340 8.737 6.115 16.698 -0.4915 0.4149 -0.6758 121MET HG157341 8.709 6.124 16.591 -2.2384 -0.2256 -0.2959 121MET HG257342 8.645 6.129 16.758 -0.8872 0.3370 -1.2566 121MET SD57343 8.822 5.956 16.733 -0.2681 0.0057 0.0240 121MET CE57344 8.945 5.965 16.598 0.3277 -0.1554 0.5354 121MET HE157345 8.910 5.944 16.495 1.0159 0.5890 0.1383 121MET HE257346 9.027 5.894 16.620 -0.3333 -0.1214 3.4872 121MET HE357347 8.994 6.064 16.587 -0.7963 0.5528 1.6073 121MET C57348 8.796 6.485 16.779 0.5914 0.6471 0.0436 121MET O57349 8.764 6.504 16.899 -0.1741 -0.2238 -0.8827 122VAL N57350 8.894 6.555 16.722 0.2538 1.2101 -0.4282 122VAL HN57351 8.928 6.529 16.631 0.5300 3.2797 -0.9587 122VAL CA57352 8.946 6.675 16.778 0.1273 0.1995 -0.2523 122VAL HA57353 8.988 6.655 16.875 1.7454 0.8488 -0.7950 122VAL CB57354 9.069 6.725 16.684 0.0123 -1.0204 -0.0575 122VAL HB57355 9.035 6.742 16.579 -0.4863 2.3385 0.5167 122VAL CG157356 9.131 6.850 16.743 -0.6093 -0.1625 0.1898 122VAL HG1157357 9.061 6.934 16.768 -0.3005 0.2470 -0.3161 122VAL HG1257358 9.200 6.900 16.673 2.7449 -2.9804 1.2260 122VAL HG1357359 9.192 6.831 16.834 2.3618 -1.0464 -1.8901 122VAL CG257360 9.190 6.631 16.706 0.3957 -0.3922 0.0939 122VAL HG2157361 9.286 6.682 16.687 -0.4167 1.2726 0.2392 122VAL HG2257362 9.181 6.540 16.643 -0.1325 0.9765 -1.8976 122VAL HG2357363 9.187 6.598 16.812 1.5496 -0.4828 0.1047 122VAL C57364 8.840 6.788 16.807 -0.6458 0.9260 0.2806 122VAL O57365 8.821 6.839 16.918 -0.1175 -0.4495 0.3080 123ALA N57366 8.755 6.822 16.706 -0.2478 -0.2516 0.0040 123ALA HN57367 8.777 6.788 16.615 0.6731 0.0110 0.1176 123ALA CA57368 8.646 6.913 16.718 -0.3935 -0.1793 0.0263 123ALA HA57369 8.698 7.002 16.752 -1.6119 0.9189 -0.8876 123ALA CB57370 8.599 6.944 16.575 -0.1692 1.0515 0.3442 123ALA HB157371 8.519 7.021 16.571 -0.4714 0.7567 0.5981 123ALA HB257372 8.560 6.844 16.545 0.8215 0.7102 0.1684 123ALA HB357373 8.677 6.966 16.500 1.0062 -1.2013 0.8098 123ALA C57374 8.539 6.862 16.815 0.0959 0.2206 0.2623 123ALA O57375 8.492 6.937 16.898 1.3982 -0.7230 -0.3234 124GLN N57376 8.499 6.731 16.811 -0.1117 -0.4345 -0.2129 124GLN HN57377 8.520 6.660 16.744 -1.9029 -2.2542 1.0170 124GLN CA57378 8.403 6.676 16.914 0.2599 0.2959 -0.0535 124GLN HA57379 8.320 6.745 16.920 1.8455 2.2166 2.5103 124GLN CB57380 8.373 6.525 16.879 -0.8064 0.7055 -0.4495 124GLN HB157381 8.311 6.480 16.959 -0.1802 -1.1052 -0.9465 124GLN HB257382 8.470 6.470 16.887 -2.3909 -2.2984 -0.5006 124GLN CG57383 8.298 6.497 16.755 0.1272 -0.0816 0.5568 124GLN HG157384 8.307 6.570 16.672 0.5275 0.3463 0.9699 124GLN HG257385 8.193 6.510 16.787 0.6200 -0.4227 2.4514 124GLN CD57386 8.326 6.358 16.706 -0.0984 0.2266 0.1326 124GLN OE157387 8.383 6.273 16.775 0.1102 0.0526 0.0978 124GLN NE257388 8.267 6.338 16.587 0.3275 0.3237 -0.5090 124GLN HE2157389 8.227 6.415 16.537 -0.4716 0.6628 0.5931 124GLN HE2257390 8.289 6.257 16.533 -0.8629 -0.0627 -0.4417 124GLN C57391 8.457 6.681 17.062 -0.6205 0.1864 -0.4272 124GLN O57392 8.394 6.742 17.156 -0.5274 0.6743 0.1656 125CYS N57393 8.582 6.637 17.085 -0.9993 0.2742 -0.1887 125CYS HN57394 8.637 6.591 17.016 -0.8786 -2.2858 1.4775 125CYS CA57395 8.635 6.650 17.217 -1.2777 -0.6527 0.1256 125CYS HA57396 8.571 6.594 17.283 -1.4207 0.7975 1.2724 125CYS CB57397 8.771 6.579 17.220 -0.7042 -0.5803 0.3985 125CYS HB157398 8.829 6.618 17.307 1.2185 1.2219 -1.5508 125CYS HB257399 8.829 6.605 17.128 -1.4805 -3.1545 -0.9045 125CYS SG57400 8.762 6.393 17.224 0.1321 -0.2631 0.1913 125CYS HG157401 8.806 6.382 17.100 -0.9621 -2.4342 -0.0579 125CYS C57402 8.640 6.792 17.280 0.1827 -0.0201 0.1403 125CYS O57403 8.599 6.817 17.394 0.5161 -0.0247 0.1717 126LEU N57404 8.691 6.892 17.207 0.0542 -0.5343 -0.3910 126LEU HN57405 8.735 6.869 17.120 1.1135 -1.6527 0.3936 126LEU CA57406 8.690 7.021 17.266 -0.0796 -0.0443 0.4404 126LEU HA57407 8.710 7.024 17.372 1.4651 0.5000 0.1702 126LEU CB57408 8.799 7.112 17.202 0.3538 -0.4969 -0.5656 126LEU HB157409 8.801 7.212 17.249 -1.3339 -0.3788 -0.6628 126LEU HB257410 8.771 7.127 17.095 0.2250 -1.6264 -0.7033 126LEU CG57411 8.943 7.048 17.194 -0.0294 0.3523 0.2842 126LEU HG57412 8.944 6.952 17.138 2.8892 -0.5107 1.6056 126LEU CD157413 9.043 7.128 17.097 0.7821 0.0129 0.3743 126LEU HD1157414 9.079 7.214 17.158 2.5186 -1.6041 1.7390 126LEU HD1257415 8.993 7.159 17.003 -0.0243 1.1643 1.1423 126LEU HD1357416 9.137 7.073 17.076 1.0730 1.1380 -1.4819 126LEU CD257417 8.996 7.017 17.340 -0.2575 -0.5741 0.2641 126LEU HD2157418 8.973 7.101 17.408 4.3678 1.5199 -0.3609 126LEU HD2257419 9.103 6.992 17.326 -0.5334 -1.6270 -0.0429 126LEU HD2357420 8.953 6.921 17.375 1.2878 -0.9908 1.0980 126LEU C57421 8.557 7.100 17.247 -0.2494 0.7946 0.4274 126LEU O57422 8.541 7.203 17.313 -0.3970 -0.1581 -0.1666 127GLY N57423 8.460 7.051 17.170 -0.0725 0.1017 0.1179 127GLY HN57424 8.479 6.973 17.110 1.4123 1.7031 -1.6531 127GLY CA57425 8.321 7.084 17.188 0.2668 -0.5216 0.9737 127GLY HA157426 8.253 7.048 17.112 -2.4746 3.5122 1.1731 127GLY HA257427 8.317 7.191 17.206 1.9120 -0.1946 -0.3812 127GLY C57428 8.260 7.029 17.315 0.1373 -0.1530 0.0770 127GLY O57429 8.191 7.098 17.391 -0.0688 0.2018 -0.2599 128ALA N57430 8.295 6.907 17.352 -0.8996 0.1305 0.3928 128ALA HN57431 8.347 6.848 17.289 0.1412 0.0184 1.3171 128ALA CA57432 8.253 6.853 17.476 -0.0397 0.6649 -0.6777 128ALA HA57433 8.145 6.855 17.475 -0.0509 0.6327 0.1212 128ALA CB57434 8.301 6.704 17.490 -1.0362 0.5490 0.2845 128ALA HB157435 8.266 6.638 17.408 2.4970 0.0343 -0.9605 128ALA HB257436 8.259 6.652 17.580 -3.2051 -1.4117 -1.7196 128ALA HB357437 8.411 6.690 17.488 -0.8875 1.7234 -1.6631 128ALA C57438 8.288 6.929 17.605 0.2572 -0.0522 0.6921 128ALA O57439 8.207 6.960 17.694 0.0403 0.0002 0.2974 129VAL N57440 8.416 6.974 17.601 0.2707 -0.8055 -0.2631 129VAL HN57441 8.480 6.931 17.538 0.5687 0.3027 -0.7281 129VAL CA57442 8.472 7.065 17.702 0.2161 0.0993 -0.4953 129VAL HA57443 8.458 7.013 17.796 -0.8510 -0.6485 -1.0368 129VAL CB57444 8.622 7.085 17.678 0.1013 -0.5337 -0.1491 129VAL HB57445 8.639 7.127 17.576 0.0659 2.7144 1.0550 129VAL CG157446 8.688 7.196 17.764 1.4547 0.1111 -0.7177 129VAL HG1157447 8.637 7.295 17.760 1.8631 0.3203 -0.8679 129VAL HG1257448 8.791 7.209 17.723 1.8634 -1.9292 -0.4193 129VAL HG1357449 8.695 7.159 17.869 0.3558 -1.6689 -1.2368 129VAL CG257450 8.682 6.950 17.702 0.3164 -0.2301 -0.3155 129VAL HG2157451 8.793 6.953 17.700 0.4471 -2.9260 0.0314 129VAL HG2257452 8.649 6.880 17.622 1.8139 -1.2441 -0.0859 129VAL HG2357453 8.646 6.919 17.802 1.3139 0.9967 0.4525 129VAL C57454 8.392 7.195 17.713 -0.4530 -0.4612 0.7355 129VAL O57455 8.353 7.236 17.821 -0.3016 -0.3479 -0.4247 130CYS N57456 8.355 7.253 17.595 0.5069 -0.3740 -0.0201 130CYS HN57457 8.397 7.221 17.510 -0.7489 0.7893 -1.1270 130CYS CA57458 8.260 7.363 17.585 -1.1559 0.2490 0.1422 130CYS HA57459 8.313 7.439 17.640 0.0285 -1.3348 1.2942 130CYS CB57460 8.255 7.412 17.436 0.3969 -0.4073 0.2398 130CYS HB157461 8.177 7.490 17.440 0.3064 -0.5128 0.5619 130CYS HB257462 8.219 7.335 17.364 2.3429 -2.2909 1.1597 130CYS SG57463 8.419 7.489 17.391 0.4571 0.0174 -0.1157 130CYS HG157464 8.484 7.374 17.380 0.6223 0.1580 -0.6509 130CYS C57465 8.123 7.344 17.639 -0.3484 -0.2737 -0.1413 130CYS O57466 8.082 7.422 17.720 -0.4432 -0.5884 0.7176 131GLY N57467 8.043 7.244 17.599 0.5997 0.5228 0.1417 131GLY HN57468 8.078 7.172 17.539 1.0717 -0.4788 1.5658 131GLY CA57469 7.909 7.220 17.657 -0.2086 -0.6025 0.3780 131GLY HA157470 7.876 7.133 17.602 1.4260 -0.4604 -0.8762 131GLY HA257471 7.861 7.314 17.635 -1.2038 -1.0113 0.7333 131GLY C57472 7.901 7.194 17.804 0.5814 0.2211 0.9730 131GLY O57473 7.813 7.246 17.872 -0.0070 -0.0284 0.1711 132VAL N57474 7.990 7.113 17.859 0.1636 -0.1334 -0.4289 132VAL HN57475 8.044 7.051 17.802 -1.7661 0.1174 -2.6878 132VAL CA57476 8.010 7.087 18.000 0.2109 -0.0030 0.3311 132VAL HA57477 7.908 7.069 18.031 -0.5174 1.5954 -0.9534 132VAL CB57478 8.108 6.974 18.036 -0.4212 -0.2581 1.1114 132VAL HB57479 8.207 7.007 18.000 -0.6033 1.9162 2.4352 132VAL CG157480 8.114 6.950 18.183 -0.3199 -0.6684 0.1911 132VAL HG1157481 8.017 6.923 18.232 0.6887 -0.5414 2.3681 132VAL HG1257482 8.160 7.036 18.236 0.8082 -1.4246 0.4676 132VAL HG1357483 8.169 6.855 18.199 0.4607 -0.2489 0.0122 132VAL CG257484 8.065 6.844 17.968 -0.0912 -0.6845 0.0085 132VAL HG2157485 7.970 6.800 18.005 0.3575 -2.3264 -0.7085 132VAL HG2257486 8.145 6.767 17.963 0.8111 0.3032 -1.3706 132VAL HG2357487 8.065 6.863 17.859 4.1054 0.9963 0.0861 132VAL C57488 8.050 7.218 18.072 0.3182 0.1723 -0.6440 132VAL O57489 7.996 7.250 18.179 0.1186 0.0311 0.4779 133GLY N57490 8.146 7.287 18.013 0.1311 0.0221 0.1330 133GLY HN57491 8.186 7.258 17.926 -2.5595 -1.2490 -0.7944 133GLY CA57492 8.184 7.417 18.069 -0.7116 0.1064 0.0647 133GLY HA157493 8.263 7.459 18.008 1.8255 -1.9941 1.6446 133GLY HA257494 8.234 7.401 18.164 -1.3636 1.9092 0.7526 133GLY C57495 8.084 7.520 18.086 0.0722 0.1554 -0.8477 133GLY O57496 8.090 7.594 18.184 0.0354 0.1853 0.1500 134LEU N57497 7.980 7.526 17.999 0.4956 -0.5327 -0.8185 134LEU HN57498 7.982 7.466 17.920 0.4725 0.6070 -1.7071 134LEU CA57499 7.862 7.608 18.011 0.2817 0.1152 -0.6850 134LEU HA57500 7.900 7.708 18.023 0.5869 0.0840 -1.3520 134LEU CB57501 7.775 7.597 17.884 -0.0644 -0.7811 0.3036 134LEU HB157502 7.722 7.502 17.859 -2.1490 1.3919 -4.6881 134LEU HB257503 7.844 7.608 17.798 -0.4531 0.7386 0.1657 134LEU CG57504 7.667 7.712 17.875 0.3505 -0.8172 0.9226 134LEU HG57505 7.579 7.675 17.931 1.2031 1.7776 4.3268 134LEU CD157506 7.710 7.858 17.928 -0.3255 0.0340 0.6600 134LEU HD1157507 7.642 7.939 17.893 1.1827 0.2302 -2.1101 134LEU HD1257508 7.813 7.885 17.898 -0.7209 0.6134 -0.2381 134LEU HD1357509 7.714 7.857 18.039 -0.3285 -0.6848 0.6552 134LEU CD257510 7.619 7.718 17.721 0.2518 -0.3992 -1.1056 134LEU HD2157511 7.566 7.815 17.711 2.8066 1.3765 1.0624 134LEU HD2257512 7.549 7.634 17.703 -0.2926 0.0439 -1.0857 134LEU HD2357513 7.702 7.730 17.647 0.0938 -0.0311 -1.2244 134LEU C57514 7.781 7.573 18.137 1.1739 0.0642 0.4146 134LEU O57515 7.740 7.661 18.209 -0.3531 0.0749 -0.7214 135VAL N57516 7.763 7.441 18.166 -0.4900 0.0650 -0.6077 135VAL HN57517 7.809 7.375 18.107 3.1389 1.4769 0.3404 135VAL CA57518 7.704 7.395 18.292 0.0419 -0.2035 -0.1789 135VAL HA57519 7.616 7.456 18.299 0.1680 -0.0437 0.0130 135VAL CB57520 7.666 7.242 18.302 0.4220 0.1773 0.8970 135VAL HB57521 7.756 7.180 18.320 0.6329 0.0394 -0.5529 135VAL CG157522 7.567 7.230 18.418 0.1412 1.1476 0.3225 135VAL HG1157523 7.533 7.125 18.434 -0.7132 1.3401 -0.1545 135VAL HG1257524 7.468 7.276 18.399 -0.8379 -0.1437 1.9510 135VAL HG1357525 7.604 7.269 18.516 2.0817 1.5584 -0.5296 135VAL CG257526 7.611 7.189 18.166 -0.7966 0.4782 0.4853 135VAL HG2157527 7.695 7.167 18.096 -0.8227 -1.7037 1.0688 135VAL HG2257528 7.536 7.258 18.121 -0.7721 0.0170 -0.3011 135VAL HG2357529 7.549 7.099 18.188 -0.9742 0.4469 -0.1102 135VAL C57530 7.779 7.441 18.418 0.1244 -0.2109 0.4398 135VAL O57531 7.720 7.480 18.513 -0.1854 -0.4633 0.2928 136LYS N57532 7.918 7.433 18.411 -0.6524 0.0249 -0.2675 136LYS HN57533 7.958 7.392 18.329 -2.5859 -1.2901 -0.6365 136LYS CA57534 8.009 7.473 18.523 0.1968 -0.7548 -0.0504 136LYS HA57535 7.969 7.423 18.610 -0.5139 0.5509 0.3943 136LYS CB57536 8.152 7.418 18.504 0.3323 0.6928 -0.3721 136LYS HB157537 8.190 7.455 18.406 -1.6277 0.8825 -1.1088 136LYS HB257538 8.155 7.308 18.495 -0.1139 0.4150 2.1734 136LYS CG57539 8.234 7.445 18.628 0.1180 -0.4337 0.1499 136LYS HG157540 8.193 7.391 18.716 -0.2929 4.0257 2.9986 136LYS HG257541 8.238 7.555 18.640 -3.5493 -0.1787 0.2284 136LYS CD57542 8.375 7.393 18.620 -0.4776 -0.7124 -0.1793 136LYS HD157543 8.423 7.455 18.541 -0.7731 2.1810 1.7235 136LYS HD257544 8.376 7.286 18.592 0.9401 -0.0970 -2.8805 136LYS CE57545 8.459 7.407 18.747 0.2303 -0.3379 -0.1841 136LYS HE157546 8.411 7.359 18.835 0.0072 -2.3915 -1.3708 136LYS HE257547 8.470 7.515 18.772 1.2200 -0.3931 -0.3407 136LYS NZ57548 8.594 7.364 18.716 0.0978 0.3506 -0.7284 136LYS HZ157549 8.659 7.369 18.797 -2.6485 0.2183 1.6658 136LYS HZ257550 8.624 7.427 18.639 2.9575 1.6650 1.2989 136LYS HZ357551 8.606 7.268 18.677 2.2351 -0.9613 2.7531 136LYS C57552 8.003 7.625 18.549 0.1062 -0.7244 -0.2292 136LYS O57553 7.977 7.680 18.660 -0.6435 0.3723 0.2450 137ALA N57554 8.002 7.704 18.440 -0.3886 -0.7640 0.2433 137ALA HN57555 8.012 7.667 18.348 0.5703 -0.5718 0.2594 137ALA CA57556 7.975 7.843 18.439 0.2615 -0.3484 0.5134 137ALA HA57557 8.048 7.899 18.496 -0.7104 3.0739 -1.3310 137ALA CB57558 7.969 7.883 18.296 0.3693 -0.3808 0.2272 137ALA HB157559 7.948 7.992 18.289 1.7619 -0.0709 0.7126 137ALA HB257560 7.888 7.822 18.251 -1.8831 0.9855 2.1686 137ALA HB357561 8.065 7.859 18.246 -0.9103 -5.0845 -0.4777 137ALA C57562 7.833 7.880 18.503 0.8091 0.0675 0.3042 137ALA O57563 7.839 7.979 18.576 -0.3874 0.4191 0.2848 138PHE N57564 7.718 7.810 18.471 0.2950 0.2104 0.0881 138PHE HN57565 7.716 7.745 18.395 1.2820 1.3148 -0.9343 138PHE CA57566 7.589 7.835 18.535 0.2609 0.3356 -0.3880 138PHE HA57567 7.571 7.941 18.536 1.2244 0.5088 -0.6927 138PHE CB57568 7.478 7.759 18.456 0.4140 0.1508 0.3001 138PHE HB157569 7.383 7.763 18.511 0.0818 -2.3014 0.0158 138PHE HB257570 7.496 7.651 18.438 -1.5926 -0.3878 1.3434 138PHE CG57571 7.448 7.815 18.319 -0.0031 -0.5368 0.4452 138PHE CD157572 7.353 7.752 18.243 0.8927 -0.5283 0.6206 138PHE HD157573 7.301 7.665 18.281 -0.1623 -1.5031 -2.6523 138PHE CE157574 7.313 7.796 18.117 -0.1073 0.0981 -0.2222 138PHE HE157575 7.232 7.742 18.070 0.8631 -0.5103 -1.2503 138PHE CZ57576 7.364 7.908 18.066 -0.1266 -0.3110 0.1852 138PHE HZ57577 7.342 7.946 17.967 0.7940 1.2276 0.5386 138PHE CD257578 7.510 7.935 18.262 -0.1367 -0.7822 0.0171 138PHE HD257579 7.587 7.989 18.315 -0.9007 0.0960 0.2607 138PHE CE257580 7.468 7.979 18.136 0.4427 0.3362 -0.5251 138PHE HE257581 7.507 8.062 18.080 -0.5451 1.4002 0.3131 138PHE C57582 7.581 7.814 18.683 -0.1195 -0.0008 0.0334 138PHE O57583 7.517 7.885 18.752 -0.9517 -0.2603 -0.1568 139MET N57584 7.655 7.714 18.735 0.4985 -1.0944 0.3086 139MET HN57585 7.723 7.672 18.676 2.4198 0.4626 1.2889 139MET CA57586 7.624 7.655 18.866 -0.7852 0.3648 0.0416 139MET HA57587 7.618 7.737 18.936 0.2788 -1.3564 2.2481 139MET CB57588 7.489 7.574 18.874 0.1774 -0.1480 0.0840 139MET HB157589 7.404 7.644 18.887 0.7369 0.3870 0.9214 139MET HB257590 7.484 7.508 18.964 1.2257 -0.1674 0.1333 139MET CG57591 7.455 7.469 18.757 0.1465 0.0115 -0.1215 139MET HG157592 7.533 7.392 18.770 -1.1935 -1.6919 -1.5728 139MET HG257593 7.468 7.523 18.660 -0.3478 -0.5152 -0.4866 139MET SD57594 7.294 7.389 18.761 -0.2271 0.0811 -0.0249 139MET CE57595 7.290 7.314 18.601 0.6740 0.3533 0.1017 139MET HE157596 7.317 7.392 18.526 -0.9166 3.1284 2.2506 139MET HE257597 7.185 7.288 18.576 0.3090 3.6719 -2.5603 139MET HE357598 7.358 7.226 18.599 0.5922 0.2772 0.5837 139MET C57599 7.744 7.577 18.922 0.2725 -0.1843 0.0120 139MET O57600 7.732 7.458 18.949 0.1238 1.2988 0.2015 140LYS N57601 7.863 7.644 18.933 0.4527 0.6395 -0.0938 140LYS HN57602 7.854 7.733 18.890 -4.3217 0.5578 0.1875 140LYS CA57603 7.997 7.600 18.972 -0.1764 -0.3716 -0.7052 140LYS HA57604 8.032 7.528 18.899 -1.1137 -0.2882 -1.2545 140LYS CB57605 8.109 7.710 18.960 0.2632 -0.0695 -0.9146 140LYS HB157606 8.084 7.795 19.026 -0.2675 1.6625 -3.2078 140LYS HB257607 8.095 7.754 18.859 -1.2883 0.4247 -0.5179 140LYS CG57608 8.257 7.664 18.990 0.8014 -0.1778 -0.0630 140LYS HG157609 8.272 7.563 18.946 1.1452 -0.1761 0.0497 140LYS HG257610 8.279 7.659 19.098 0.4193 -0.0483 0.0239 140LYS CD57611 8.364 7.751 18.920 0.0092 0.0114 -0.0340 140LYS HD157612 8.350 7.767 18.812 -1.5099 1.8986 0.3895 140LYS HD257613 8.467 7.713 18.931 -0.3046 -0.5721 1.1665 140LYS CE57614 8.372 7.899 18.973 -0.9257 0.5985 0.4210 140LYS HE157615 8.268 7.939 18.975 -2.0954 -2.0525 -1.4997 140LYS HE257616 8.451 7.956 18.921 -0.1435 -0.3884 0.5051 140LYS NZ57617 8.420 7.884 19.116 0.0201 -0.8343 0.3463 140LYS HZ157618 8.345 7.853 19.181 -0.9630 1.6565 0.4983 140LYS HZ257619 8.451 7.977 19.151 2.4445 -1.2066 -0.6118 140LYS HZ357620 8.509 7.830 19.128 0.0977 -0.3610 2.2074 140LYS C57621 8.011 7.523 19.101 -0.2135 0.4298 -0.7259 140LYS O57622 8.067 7.413 19.095 -0.4747 0.0403 0.3992 141PRO N57623 7.949 7.559 19.212 0.4721 0.3632 0.3582 141PRO CD57624 7.881 7.685 19.235 -0.2226 -0.2318 -0.0090 141PRO HD157625 7.800 7.717 19.166 0.7249 1.4112 -0.3981 141PRO HD257626 7.959 7.764 19.243 0.0782 -0.4317 -0.8745 141PRO CA57627 7.969 7.489 19.332 0.0342 0.0713 -0.6807 141PRO HA57628 8.070 7.455 19.345 -0.2403 -0.4343 0.3144 141PRO CB57629 7.929 7.593 19.438 0.3380 -0.0140 -0.8594 141PRO HB157630 8.018 7.655 19.464 -0.1935 0.1660 0.6256 141PRO HB257631 7.889 7.549 19.532 1.1280 1.7970 0.3731 141PRO CG57632 7.821 7.675 19.372 0.4356 -0.5066 0.3304 141PRO HG157633 7.726 7.616 19.373 -0.5450 0.9791 2.3976 141PRO HG257634 7.798 7.768 19.429 -0.7686 -1.6591 1.8280 141PRO C57635 7.882 7.362 19.346 -0.5449 -0.4742 -0.5763 141PRO O57636 7.923 7.273 19.421 -0.1761 -0.2076 -0.4633 142TYR N57637 7.769 7.359 19.276 -0.9520 -1.0129 -0.0789 142TYR HN57638 7.734 7.433 19.219 2.1100 -0.7845 -1.8928 142TYR CA57639 7.695 7.240 19.269 0.7265 0.3275 0.3742 142TYR HA57640 7.692 7.182 19.361 -0.8669 -0.5214 -0.1671 142TYR CB57641 7.544 7.268 19.229 0.1521 0.3285 -0.1323 142TYR HB157642 7.489 7.172 19.228 1.7807 -0.6409 -0.2632 142TYR HB257643 7.537 7.321 19.131 -1.0204 1.0191 0.2976 142TYR CG57644 7.482 7.351 19.332 -0.2395 0.6493 1.1053 142TYR CD157645 7.442 7.294 19.452 0.5885 0.0321 -1.0013 142TYR HD157646 7.471 7.194 19.479 1.3305 0.4593 -0.1631 142TYR CE157647 7.373 7.368 19.550 -0.4371 -0.0228 0.5516 142TYR HE157648 7.342 7.310 19.635 -0.7992 -1.2751 -0.3931 142TYR CZ57649 7.334 7.494 19.515 -0.0637 0.3892 -0.1917 142TYR OH57650 7.261 7.569 19.612 -0.7624 -0.4061 0.6080 142TYR HH57651 7.268 7.518 19.693 0.1851 -0.2641 0.6227 142TYR CD257652 7.466 7.487 19.308 -0.1644 0.1181 0.6616 142TYR HD257653 7.499 7.535 19.217 1.2320 -0.0829 1.0302 142TYR CE257654 7.388 7.560 19.401 0.0604 0.2751 0.2272 142TYR HE257655 7.369 7.664 19.380 2.0873 0.4664 -0.9063 142TYR C57656 7.746 7.145 19.163 -0.1967 0.4203 -0.3195 142TYR O57657 7.742 7.026 19.182 0.7356 -0.2272 0.0977 143TYR N57658 7.809 7.198 19.057 0.6323 0.6283 0.0378 143TYR HN57659 7.801 7.294 19.030 2.1149 0.0424 -2.8902 143TYR CA57660 7.889 7.122 18.969 0.0223 -0.3184 -0.1712 143TYR HA57661 7.834 7.035 18.935 0.9050 -0.9621 0.0055 143TYR CB57662 7.923 7.209 18.843 0.7610 -0.8390 0.2373 143TYR HB157663 7.979 7.298 18.879 -1.6879 0.0769 2.0738 143TYR HB257664 7.820 7.235 18.812 1.9159 -0.1818 -3.6293 143TYR CG57665 7.996 7.137 18.735 -0.5184 0.2072 -0.2730 143TYR CD157666 7.932 7.079 18.623 -0.0613 0.0591 0.3109 143TYR HD157667 7.827 7.089 18.599 -0.1932 -1.0422 0.3628 143TYR CE157668 7.998 6.996 18.531 -0.5097 -0.4648 -0.3651 143TYR HE157669 7.946 6.957 18.444 1.8609 0.4734 -2.3147 143TYR CZ57670 8.136 6.967 18.559 0.0453 -0.1900 0.0525 143TYR OH57671 8.199 6.875 18.477 0.0040 0.2946 0.4316 143TYR HH57672 8.162 6.787 18.483 -0.1101 0.4183 1.6698 143TYR CD257673 8.140 7.114 18.747 0.1175 -0.3191 -0.6085 143TYR HD257674 8.194 7.150 18.833 -0.0635 1.9762 -1.3744 143TYR CE257675 8.204 7.026 18.661 0.0660 -0.4392 0.1447 143TYR HE257676 8.305 6.993 18.679 0.6026 -0.9986 -3.3375 143TYR C57677 8.005 7.052 19.043 0.0139 0.0423 0.5655 143TYR O57678 8.023 6.931 19.032 -0.2100 -0.3033 -0.3874 144ASN N57679 8.087 7.121 19.127 -0.5798 -0.0840 -0.2113 144ASN HN57680 8.078 7.220 19.127 -3.7900 -0.2398 -1.8567 144ASN CA57681 8.190 7.066 19.214 0.0451 -0.1821 0.2319 144ASN HA57682 8.254 7.008 19.150 1.3196 0.2379 1.0776 144ASN CB57683 8.262 7.180 19.277 -0.5192 -0.7981 0.2157 144ASN HB157684 8.340 7.144 19.347 0.4331 0.3137 -0.2481 144ASN HB257685 8.187 7.237 19.336 1.0248 0.1855 1.3247 144ASN CG57686 8.349 7.267 19.178 0.6838 0.9336 -0.3790 144ASN OD157687 8.392 7.211 19.077 -0.1706 -0.4325 0.1543 144ASN ND257688 8.370 7.392 19.210 -0.6574 0.7632 -0.3539 144ASN HD2157689 8.336 7.432 19.294 1.7416 0.4400 0.8589 144ASN HD2257690 8.420 7.444 19.140 0.2544 -2.6539 -2.5249 144ASN C57691 8.156 6.967 19.327 0.3171 -0.0031 0.2292 144ASN O57692 8.228 6.872 19.345 0.4273 0.0098 0.5446 145SER N57693 8.041 6.986 19.405 -0.4216 -0.0769 0.3872 145SER HN57694 7.993 7.073 19.395 1.0375 0.9338 1.5550 145SER CA57695 7.998 6.891 19.510 -0.0112 0.9524 -0.2871 145SER HA57696 8.085 6.837 19.543 -0.4847 -0.3535 -1.0710 145SER CB57697 7.924 6.976 19.613 0.0646 -0.3835 0.2360 145SER HB157698 8.003 7.040 19.656 2.0881 -1.8093 -1.1562 145SER HB257699 7.895 6.911 19.699 0.2050 -1.7699 -0.7246 145SER OG57700 7.823 7.065 19.563 0.5118 -0.0767 0.6540 145SER HG157701 7.867 7.142 19.525 -0.6088 -0.3674 -1.3560 145SER C57702 7.913 6.784 19.451 -0.1259 0.4223 -0.0186 145SER O57703 7.908 6.674 19.505 0.6817 0.3693 -0.1323 146LEU N57704 7.835 6.805 19.343 0.2446 -0.1074 0.3377 146LEU HN57705 7.816 6.889 19.293 0.4833 0.3527 1.0052 146LEU CA57706 7.768 6.689 19.284 0.0407 -0.4748 0.0090 146LEU HA57707 7.733 6.626 19.364 -1.7858 -0.8954 -1.0444 146LEU CB57708 7.635 6.729 19.212 0.1663 -0.6842 -0.3351 146LEU HB157709 7.579 6.638 19.183 -0.0208 -1.5527 2.4985 146LEU HB257710 7.671 6.783 19.121 1.7096 -0.5722 0.3144 146LEU CG57711 7.536 6.816 19.300 0.2206 -0.1482 0.2683 146LEU HG57712 7.588 6.891 19.362 2.0358 0.6933 -2.0917 146LEU CD157713 7.439 6.899 19.204 0.7818 0.1774 -0.6992 146LEU HD1157714 7.373 6.956 19.273 -0.4859 -0.7891 -1.0843 146LEU HD1257715 7.390 6.829 19.133 -0.4005 1.1284 -0.8543 146LEU HD1357716 7.490 6.976 19.142 -1.1150 2.8262 0.8517 146LEU CD257717 7.460 6.736 19.409 -0.0812 -0.5451 -0.3560 146LEU HD2157718 7.393 6.663 19.359 0.3268 -1.2279 0.0794 146LEU HD2257719 7.403 6.803 19.477 2.4848 1.1228 0.2953 146LEU HD2357720 7.532 6.672 19.465 -0.6950 -1.7150 -0.8751 146LEU C57721 7.856 6.590 19.202 0.1899 -0.0989 0.2374 146LEU O57722 7.810 6.482 19.172 0.2633 0.4494 0.0709 147GLY N57723 7.977 6.624 19.167 0.0976 -0.4041 -0.2188 147GLY HN57724 8.003 6.715 19.198 1.2409 -1.0428 0.7538 147GLY CA57725 8.080 6.541 19.105 -0.0311 0.2258 -0.1838 147GLY HA157726 8.070 6.436 19.129 -0.8109 0.5717 1.1648 147GLY HA257727 8.171 6.577 19.149 1.0019 -2.7300 0.3146 147GLY C57728 8.093 6.550 18.961 0.5215 -0.2444 0.0796 147GLY O57729 8.158 6.475 18.900 -0.2448 0.5300 0.4625 148GLY N57730 8.022 6.648 18.895 -0.5673 -0.6284 0.0243 148GLY HN57731 7.969 6.709 18.954 0.7832 1.3148 -0.6502 148GLY CA57732 8.052 6.696 18.755 0.4764 0.8363 -0.0288 148GLY HA157733 8.156 6.681 18.731 0.3299 -1.6924 0.6197 148GLY HA257734 8.022 6.799 18.744 0.5766 0.7557 -1.1947 148GLY C57735 7.985 6.626 18.642 0.0233 -0.1935 0.3454 148GLY O57736 8.007 6.657 18.528 0.0529 0.2813 0.7635 149GLY N57737 7.903 6.527 18.672 -0.5691 0.6442 -0.0738 149GLY HN57738 7.877 6.505 18.766 3.3538 0.7537 1.1804 149GLY CA57739 7.845 6.441 18.573 0.4693 -0.3630 -0.3557 149GLY HA157740 7.810 6.506 18.494 -1.1675 -0.8578 -0.0686 149GLY HA257741 7.770 6.374 18.611 0.7131 0.3080 1.4370 149GLY C57742 7.945 6.343 18.513 0.9502 -0.1252 0.0614 149GLY O57743 7.910 6.283 18.415 -0.3245 -0.1546 -0.7994 150ALA N57744 8.063 6.324 18.568 0.4630 0.1128 -0.2387 150ALA HN57745 8.084 6.387 18.642 -0.3570 1.4267 -1.0784 150ALA CA57746 8.156 6.223 18.528 -0.4147 0.5859 -0.1908 150ALA HA57747 8.180 6.233 18.423 0.2323 -0.1362 -0.1253 150ALA CB57748 8.278 6.227 18.624 0.5995 0.4831 -0.0455 150ALA HB157749 8.238 6.206 18.725 -1.1278 0.6846 -0.6483 150ALA HB257750 8.313 6.332 18.623 1.9758 0.0483 0.5039 150ALA HB357751 8.360 6.154 18.604 -0.1527 -0.6785 0.9663 150ALA C57752 8.097 6.085 18.551 0.3393 -0.1713 -0.0240 150ALA O57753 8.034 6.055 18.649 0.2311 0.5007 -0.3039 151ASN N57754 8.121 5.994 18.454 0.0108 -0.0374 -0.0539 151ASN HN57755 8.150 6.036 18.368 0.5517 -0.5368 -0.1236 151ASN CA57756 8.115 5.852 18.471 0.1813 -0.4069 -0.1942 151ASN HA57757 8.014 5.841 18.507 -0.0532 -1.4005 -1.0773 151ASN CB57758 8.123 5.777 18.339 0.1611 0.1430 0.4384 151ASN HB157759 8.090 5.671 18.354 -1.1881 0.6513 1.2730 151ASN HB257760 8.227 5.780 18.301 0.2742 -0.0605 0.7304 151ASN CG57761 8.036 5.851 18.236 0.0204 -0.0139 0.6895 151ASN OD157762 8.090 5.923 18.151 0.6229 0.7129 0.0959 151ASN ND257763 7.907 5.815 18.234 0.5896 -0.0686 -0.5414 151ASN HD2157764 7.854 5.830 18.151 -2.0049 1.4646 1.2487 151ASN HD2257765 7.890 5.743 18.301 0.6329 0.3931 -0.0245 151ASN C57766 8.208 5.805 18.578 0.0940 0.1214 0.1714 151ASN O57767 8.320 5.842 18.586 -0.4647 -0.2637 0.0340 152MET N57768 8.164 5.706 18.660 0.2031 -0.2002 0.2978 152MET HN57769 8.075 5.663 18.656 -0.0042 0.2846 -0.4104 152MET CA57770 8.257 5.641 18.752 -0.2173 -0.7593 0.3337 152MET HA57771 8.356 5.638 18.709 -0.2898 0.0578 0.0882 152MET CB57772 8.256 5.703 18.893 -0.1693 0.1959 -0.2097 152MET HB157773 8.326 5.651 18.962 -0.6607 -0.9121 -0.5194 152MET HB257774 8.153 5.680 18.929 -0.1902 1.2473 0.4404 152MET CG57775 8.282 5.858 18.895 0.5460 -0.0934 -0.5876 152MET HG157776 8.203 5.908 18.836 0.3228 -0.5003 -0.6365 152MET HG257777 8.379 5.874 18.842 1.1283 -2.4650 -0.3640 152MET SD57778 8.292 5.941 19.059 -0.2828 0.3190 -0.4802 152MET CE57779 8.355 6.095 18.995 0.2841 -0.4366 -0.1965 152MET HE157780 8.454 6.123 19.038 -0.3999 0.2523 0.9678 152MET HE257781 8.282 6.176 19.016 -1.2746 -2.1306 1.3136 152MET HE357782 8.367 6.094 18.885 0.6069 -1.5534 -0.1646 152MET C57783 8.207 5.499 18.764 -0.4112 -0.9937 -0.2618 152MET O57784 8.089 5.477 18.740 -0.1106 0.1960 1.0636 153VAL N57785 8.292 5.398 18.781 -0.0511 -0.0458 0.2756 153VAL HN57786 8.389 5.418 18.793 -0.0901 0.2663 0.0885 153VAL CA57787 8.243 5.264 18.814 -0.5003 -0.1101 -0.2905 153VAL HA57788 8.157 5.239 18.755 -0.2872 -2.1595 0.1922 153VAL CB57789 8.360 5.159 18.791 0.5999 0.1322 0.4391 153VAL HB57790 8.433 5.185 18.870 0.3204 -0.5434 0.9314 153VAL CG157791 8.291 5.015 18.809 -0.4699 -0.8168 -0.1103 153VAL HG1157792 8.258 5.000 18.914 -0.8730 -0.5555 -0.1971 153VAL HG1257793 8.365 4.936 18.788 -2.1075 -2.5992 0.5171 153VAL HG1357794 8.200 5.013 18.745 1.1705 -0.8561 -2.5935 153VAL CG257795 8.427 5.189 18.649 0.0232 0.2674 -0.5741 153VAL HG2157796 8.507 5.266 18.659 2.5735 -2.3669 1.1144 153VAL HG2257797 8.350 5.215 18.573 0.5092 -0.5344 -1.3597 153VAL HG2357798 8.481 5.097 18.618 -1.0961 -0.0417 -1.6711 153VAL C57799 8.182 5.265 18.954 0.4568 0.1715 -0.2702 153VAL O57800 8.241 5.312 19.050 0.5539 -0.1957 0.0659 154ALA N57801 8.055 5.213 18.970 -0.3893 -0.3116 0.4211 154ALA HN57802 8.011 5.169 18.891 1.0202 0.2394 -0.7232 154ALA CA57803 7.976 5.211 19.089 0.1719 0.4419 0.4434 154ALA HA57804 7.974 5.314 19.123 0.3880 0.0673 1.6459 154ALA CB57805 7.839 5.164 19.052 0.9303 -1.2162 -0.4920 154ALA HB157806 7.764 5.181 19.132 -1.0161 0.6813 -2.6090 154ALA HB257807 7.844 5.053 19.040 0.5516 -1.3015 0.1050 154ALA HB357808 7.800 5.208 18.958 0.0403 0.6604 0.7131 154ALA C57809 8.027 5.119 19.200 -0.0780 0.3017 0.0692 154ALA O57810 8.093 5.019 19.170 -0.6765 -0.5859 0.2090 155PRO N57811 7.996 5.156 19.324 0.1638 0.5343 -0.0951 155PRO CD57812 7.950 5.285 19.371 0.3017 0.0511 0.1743 155PRO HD157813 7.841 5.279 19.353 0.7809 -1.7692 -3.0287 155PRO HD257814 7.983 5.370 19.307 -2.0165 0.1954 -0.9540 155PRO CA57815 8.017 5.064 19.435 -0.0655 0.2284 0.2134 155PRO HA57816 8.125 5.057 19.441 -0.1736 -0.7584 1.5732 155PRO CB57817 7.948 5.134 19.560 -0.1688 -0.7102 0.3501 155PRO HB157818 8.005 5.100 19.649 0.4691 -0.3428 0.0887 155PRO HB257819 7.839 5.111 19.560 -1.0680 2.8654 0.3584 155PRO CG57820 7.974 5.284 19.521 0.0985 -0.4140 -0.1217 155PRO HG157821 7.905 5.357 19.570 1.1202 0.8485 -0.5111 155PRO HG257822 8.073 5.329 19.542 -1.9731 3.2746 3.1816 155PRO C57823 7.969 4.916 19.422 0.8610 0.0655 0.3527 155PRO O57824 7.861 4.890 19.367 -0.1647 0.6310 0.1763 156GLY N57825 8.046 4.818 19.465 0.1043 -0.2965 -0.9379 156GLY HN57826 8.123 4.842 19.525 -1.8000 0.2540 1.4650 156GLY CA57827 8.005 4.680 19.459 0.2781 -0.8412 -0.6433 156GLY HA157828 7.902 4.673 19.493 -0.1443 -1.1824 -1.9497 156GLY HA257829 8.078 4.629 19.520 -0.8327 1.5278 3.0665 156GLY C57830 8.013 4.616 19.327 -0.3794 -0.1179 -0.3280 156GLY O57831 7.964 4.508 19.307 0.6181 -0.0752 0.6527 157TYR N57832 8.081 4.678 19.231 0.4466 -0.1313 0.3491 157TYR HN57833 8.105 4.773 19.248 1.2378 0.3154 -2.6976 157TYR CA57834 8.110 4.624 19.098 -0.2188 0.1573 -0.0446 157TYR HA57835 8.067 4.525 19.095 0.6545 -0.2162 -0.7845 157TYR CB57836 8.042 4.714 18.991 -0.0699 0.4255 0.3351 157TYR HB157837 8.082 4.700 18.889 -2.4408 0.2742 -0.6261 157TYR HB257838 8.071 4.820 19.008 3.3705 -0.4650 0.7681 157TYR CG57839 7.896 4.684 18.984 0.5043 -0.3112 0.7621 157TYR CD157840 7.850 4.581 18.897 -0.4201 -0.0805 0.4814 157TYR HD157841 7.916 4.533 18.826 -0.3424 2.1057 -1.0454 157TYR CE157842 7.710 4.567 18.881 -0.3285 -0.4503 -0.2656 157TYR HE157843 7.671 4.495 18.811 -1.2716 0.7206 -0.9629 157TYR CZ57844 7.621 4.644 18.956 0.0989 0.0052 0.3999 157TYR OH57845 7.480 4.639 18.936 0.0972 -0.5164 -0.1483 157TYR HH57846 7.466 4.586 18.857 2.8921 -1.8676 0.1586 157TYR CD257847 7.805 4.760 19.062 0.3631 0.6775 -0.5357 157TYR HD257848 7.848 4.833 19.129 1.5773 -0.1538 -0.3844 157TYR CE257849 7.665 4.730 19.050 -0.4486 0.1914 0.0896 157TYR HE257850 7.601 4.791 19.111 0.9549 1.1081 0.7183 157TYR C57851 8.253 4.599 19.059 -0.2310 0.1094 -0.9556 157TYR O57852 8.339 4.689 19.064 -0.4733 0.1004 -0.3699 158SER N57853 8.272 4.476 19.007 -0.5849 -0.5911 -0.4674 158SER HN57854 8.203 4.404 19.009 2.2656 -3.7120 -1.8786 158SER CA57855 8.399 4.441 18.939 -0.1668 -0.9286 -0.3857 158SER HA57856 8.480 4.444 19.011 -0.5474 0.6393 0.0010 158SER CB57857 8.414 4.296 18.908 -0.6119 0.0205 -0.7446 158SER HB157858 8.422 4.236 19.001 -2.9282 -2.9421 -2.2690 158SER HB257859 8.502 4.277 18.843 -1.2505 -1.4107 -1.2440 158SER OG57860 8.304 4.240 18.847 0.4214 0.0361 0.1639 158SER HG157861 8.343 4.184 18.780 -0.8185 -0.9615 0.2416 158SER C57862 8.436 4.524 18.811 0.4994 0.0141 0.8209 158SER O57863 8.348 4.550 18.724 -0.1787 -0.1203 0.1676 159THR N57864 8.563 4.559 18.804 0.2292 0.0030 0.2874 159THR HN57865 8.634 4.533 18.869 1.6141 2.2810 -0.1887 159THR CA57866 8.625 4.626 18.680 -0.6195 -0.0350 -0.1879 159THR HA57867 8.580 4.721 18.654 0.2687 0.6027 0.5667 159THR CB57868 8.780 4.646 18.686 -0.5645 -0.5822 0.0386 159THR HB57869 8.845 4.556 18.681 -0.0649 -0.1493 -2.0671 159THR OG157870 8.822 4.718 18.802 -0.0568 0.3763 0.2291 159THR HG157871 8.804 4.662 18.878 -1.4796 -0.3513 -0.5943 159THR CG257872 8.814 4.745 18.566 0.5035 -0.5133 -0.6501 159THR HG2157873 8.921 4.772 18.575 0.1175 1.4467 -1.4575 159THR HG2257874 8.738 4.827 18.565 0.5863 -0.3853 0.8788 159THR HG2357875 8.813 4.699 18.465 2.5317 0.2147 -1.0503 159THR C57876 8.598 4.543 18.555 0.6289 -0.0900 -0.5480 159THR O57877 8.575 4.604 18.450 0.0961 0.1885 0.4780 160GLY N57878 8.602 4.415 18.559 -0.0209 0.2088 -0.1906 160GLY HN57879 8.621 4.368 18.645 -0.4058 0.5256 0.0694 160GLY CA57880 8.590 4.334 18.438 1.0172 -0.3384 0.0022 160GLY HA157881 8.620 4.232 18.458 -0.2852 -0.5903 0.8001 160GLY HA257882 8.647 4.359 18.350 -1.9683 -1.2408 -2.3708 160GLY C57883 8.444 4.339 18.381 0.0395 0.3363 0.9061 160GLY O57884 8.432 4.356 18.260 0.7434 -0.0966 0.0726 161THR N57885 8.337 4.334 18.456 0.7253 0.4639 0.7057 161THR HN57886 8.351 4.287 18.543 1.4758 -0.4844 0.0878 161THR CA57887 8.196 4.355 18.417 -0.2909 0.1863 -0.2951 161THR HA57888 8.179 4.292 18.331 -1.1059 0.9306 -0.6883 161THR CB57889 8.092 4.335 18.529 0.0132 -1.6061 -0.2007 161THR HB57890 8.143 4.370 18.621 -1.0901 -0.4033 -0.0137 161THR OG157891 8.071 4.197 18.538 0.0369 -0.4559 0.0342 161THR HG157892 8.059 4.177 18.631 -0.2599 -0.3263 0.0270 161THR CG257893 7.958 4.415 18.517 -0.0291 0.0089 0.0727 161THR HG2157894 7.939 4.422 18.408 2.1323 3.7227 -0.2493 161THR HG2257895 7.968 4.520 18.553 1.9766 -0.5306 1.2298 161THR HG2357896 7.879 4.365 18.578 0.7384 -0.1424 0.9538 161THR C57897 8.180 4.503 18.367 0.6044 -0.5846 -0.4337 161THR O57898 8.109 4.526 18.271 0.6445 -0.2442 0.2071 162ALA N57899 8.241 4.602 18.434 -0.2172 -0.2199 0.4509 162ALA HN57900 8.263 4.592 18.531 -0.1415 0.7642 0.5438 162ALA CA57901 8.233 4.743 18.400 0.6382 0.3180 -0.2832 162ALA HA57902 8.130 4.777 18.400 0.3241 -0.5857 -0.9612 162ALA CB57903 8.305 4.834 18.500 0.2975 0.1447 -0.3171 162ALA HB157904 8.414 4.811 18.495 -0.1626 -2.6845 0.4738 162ALA HB257905 8.278 4.799 18.602 0.2951 -0.2016 -0.4351 162ALA HB357906 8.285 4.941 18.480 3.7772 0.3528 -3.8449 162ALA C57907 8.286 4.777 18.258 0.0529 -0.3185 0.7830 162ALA O57908 8.221 4.839 18.176 0.8597 0.2827 -0.0681 163VAL N57909 8.403 4.718 18.220 0.5968 -0.2847 -0.4499 163VAL HN57910 8.455 4.657 18.280 -1.4946 -1.4470 0.3040 163VAL CA57911 8.442 4.729 18.085 -0.4107 0.3763 -0.1070 163VAL HA57912 8.453 4.832 18.053 -2.0606 0.8724 0.8161 163VAL CB57913 8.585 4.675 18.081 -0.5907 0.4089 0.4690 163VAL HB57914 8.592 4.569 18.113 1.8347 0.5285 0.5504 163VAL CG157915 8.639 4.688 17.935 -0.4816 0.4538 0.5584 163VAL HG1157916 8.611 4.789 17.897 -1.6343 0.4472 1.3354 163VAL HG1257917 8.594 4.612 17.868 -0.7769 1.0670 0.0626 163VAL HG1357918 8.749 4.674 17.935 -0.5239 0.0755 1.2548 163VAL CG257919 8.683 4.761 18.174 0.3201 -1.0102 0.1207 163VAL HG2157920 8.645 4.750 18.278 1.0710 -0.8076 0.4309 163VAL HG2257921 8.682 4.866 18.140 1.3161 -1.3350 -0.9835 163VAL HG2357922 8.786 4.717 18.173 1.1850 0.9092 -1.8836 163VAL C57923 8.349 4.660 17.984 0.1192 -0.2479 0.2026 163VAL O57924 8.318 4.713 17.878 -0.3124 -0.2921 0.3473 164GLY N57925 8.297 4.542 18.018 0.5113 -0.7504 0.0008 164GLY HN57926 8.324 4.515 18.110 0.0060 1.1001 0.7396 164GLY CA57927 8.198 4.465 17.953 0.2966 0.4130 -0.0236 164GLY HA157928 8.188 4.372 18.008 -0.6547 1.0148 0.8614 164GLY HA257929 8.239 4.449 17.854 0.4599 -0.3943 0.1638 164GLY C57930 8.061 4.535 17.930 0.0698 0.5918 0.6348 164GLY O57931 8.007 4.523 17.821 -0.0324 0.5547 0.0390 165ALA N57932 8.008 4.602 18.030 -0.2275 0.2950 0.6583 165ALA HN57933 8.037 4.589 18.124 0.4684 -3.2725 0.0939 165ALA CA57934 7.892 4.682 18.011 0.5624 0.1873 0.3370 165ALA HA57935 7.813 4.625 17.965 1.0500 0.3468 -0.7335 165ALA CB57936 7.845 4.728 18.152 -0.2439 -1.1290 -0.1154 165ALA HB157937 7.931 4.772 18.206 -1.6436 1.0376 0.5143 165ALA HB257938 7.823 4.633 18.205 -0.5199 0.3627 2.6380 165ALA HB357939 7.753 4.790 18.140 0.8017 0.2851 -1.0629 165ALA C57940 7.906 4.796 17.907 -0.0657 0.0633 0.6241 165ALA O57941 7.826 4.811 17.816 -0.1465 -0.1873 0.4709 166GLU N57942 8.015 4.878 17.916 0.2897 -0.1162 -0.5132 166GLU HN57943 8.082 4.881 17.990 0.1466 -1.0786 -0.3339 166GLU CA57944 8.032 4.980 17.814 0.0570 0.6754 0.2329 166GLU HA57945 7.942 5.039 17.808 0.3357 1.3106 1.7517 166GLU CB57946 8.144 5.081 17.851 -0.4242 -0.3972 -0.7179 166GLU HB157947 8.150 5.157 17.771 -0.6479 -0.6817 -1.0096 166GLU HB257948 8.238 5.022 17.853 -1.2004 -1.7923 2.6704 166GLU CG57949 8.123 5.168 17.981 0.6709 -0.4286 -0.4549 166GLU HG157950 8.217 5.224 18.001 0.5867 0.7557 -3.0046 166GLU HG257951 8.081 5.104 18.062 0.0089 -0.5324 -0.8748 166GLU CD57952 8.022 5.283 17.953 -0.5904 0.4806 -0.1092 166GLU OE157953 8.034 5.353 17.851 0.2884 -0.4425 0.4326 166GLU OE257954 7.938 5.313 18.043 0.5442 0.0903 0.3669 166GLU C57955 8.044 4.916 17.673 -0.0074 0.0267 -0.4137 166GLU O57956 7.979 4.962 17.581 0.1216 0.2347 -0.0518 167ILE N57957 8.130 4.817 17.660 -0.0529 0.8895 0.1559 167ILE HN57958 8.188 4.785 17.734 -0.3617 -3.3292 -1.1451 167ILE CA57959 8.131 4.734 17.537 0.2041 0.8413 -0.2395 167ILE HA57960 8.160 4.798 17.455 1.3677 -0.0796 -0.5836 167ILE CB57961 8.223 4.606 17.554 0.4862 0.2875 0.5540 167ILE HB57962 8.183 4.556 17.645 0.9600 -0.6333 0.2606 167ILE CG257963 8.215 4.505 17.438 0.2516 -0.0558 -0.0645 167ILE HG2157964 8.249 4.552 17.344 0.0379 1.4584 0.5899 167ILE HG2257965 8.111 4.466 17.433 -0.5145 1.3645 2.6849 167ILE HG2357966 8.287 4.421 17.448 1.6709 0.8457 -2.1973 167ILE CG157967 8.365 4.655 17.570 0.6169 1.1425 -0.1003 167ILE HG1157968 8.366 4.731 17.651 0.2992 -0.8486 1.8501 167ILE HG1257969 8.394 4.697 17.471 0.4264 2.4654 0.3873 167ILE CD57970 8.465 4.540 17.614 -0.5765 0.1609 0.0266 167ILE HD157971 8.442 4.512 17.720 -0.7006 1.1241 0.2669 167ILE HD257972 8.570 4.573 17.601 -0.4512 0.0037 0.5980 167ILE HD357973 8.442 4.449 17.554 0.3068 0.0281 -0.1171 167ILE C57974 7.997 4.690 17.488 -0.2264 -0.1631 -0.6192 167ILE O57975 7.956 4.730 17.379 0.1038 0.2046 -0.0024 168ILE N57976 7.910 4.626 17.568 0.3866 -0.3890 -0.3214 168ILE HN57977 7.926 4.598 17.662 -1.4617 -0.6493 -0.0525 168ILE CA57978 7.786 4.573 17.513 -0.0741 -0.5612 -0.5470 168ILE HA57979 7.816 4.536 17.416 -0.8529 0.7713 -1.3275 168ILE CB57980 7.719 4.460 17.589 -0.4212 0.1379 0.3459 168ILE HB57981 7.802 4.389 17.610 -3.4461 -3.1744 2.3688 168ILE CG257982 7.661 4.496 17.730 0.9206 -0.8470 0.5964 168ILE HG2157983 7.747 4.512 17.798 0.2558 1.5319 0.9586 168ILE HG2257984 7.602 4.417 17.782 -0.6759 -0.8151 -1.0604 168ILE HG2357985 7.590 4.581 17.728 -0.1925 -1.6821 2.0239 168ILE CG157986 7.609 4.380 17.504 -0.4870 0.4667 -0.9823 168ILE HG1157987 7.521 4.433 17.461 -1.3020 -0.4870 -0.5462 168ILE HG1257988 7.578 4.305 17.581 1.6863 0.9821 0.4720 168ILE CD57989 7.676 4.304 17.385 -0.0059 -0.3539 -0.1872 168ILE HD157990 7.703 4.367 17.297 -1.5195 1.0387 0.2966 168ILE HD257991 7.610 4.227 17.339 -1.2448 -0.1201 1.1221 168ILE HD357992 7.775 4.265 17.417 1.6047 2.2034 -1.7281 168ILE C57993 7.684 4.688 17.492 0.7935 0.7690 0.0711 168ILE O57994 7.603 4.684 17.394 -0.3308 -0.1352 -0.7897 169GLY N57995 7.689 4.805 17.564 0.1742 -0.0050 -0.9383 169GLY HN57996 7.757 4.819 17.635 -1.5325 0.3055 0.7390 169GLY CA57997 7.601 4.919 17.539 -0.7386 -1.0579 0.2468 169GLY HA157998 7.614 4.991 17.618 -1.3606 -0.7848 0.1064 169GLY HA257999 7.500 4.884 17.523 -1.4576 0.4095 1.3027 169GLY C58000 7.642 4.989 17.417 -0.6037 -0.4573 0.0439 169GLY O58001 7.558 5.026 17.331 0.0120 0.0966 0.1353 170THR N58002 7.779 5.000 17.397 0.4642 -0.3602 0.0212 170THR HN58003 7.850 4.975 17.462 2.3409 -0.8148 -2.0779 170THR CA58004 7.830 5.080 17.290 -0.2956 0.1703 0.9336 170THR HA58005 7.764 5.163 17.269 -1.7564 -1.5856 -2.1065 170THR CB58006 7.976 5.128 17.295 0.1656 -0.6548 0.0757 170THR HB58007 8.057 5.055 17.277 1.0389 0.3913 -0.3903 170THR OG158008 8.006 5.177 17.419 0.5180 0.1890 -0.3469 170THR HG158009 7.979 5.113 17.485 -0.0389 1.2581 0.4987 170THR CG258010 8.007 5.243 17.194 -0.2776 0.2054 -0.2318 170THR HG2158011 8.117 5.249 17.180 -0.3746 1.6633 -0.5325 170THR HG2258012 7.977 5.345 17.226 -0.8654 0.0453 -0.2607 170THR HG2358013 7.965 5.220 17.094 -0.2799 0.2556 -0.2422 170THR C58014 7.823 4.996 17.157 0.5720 -0.3794 0.2159 170THR O58015 7.819 5.046 17.050 0.3322 0.2545 0.3778 171PHE N58016 7.820 4.865 17.170 -0.4217 -0.7993 0.6440 171PHE HN58017 7.844 4.823 17.257 -0.3907 0.5506 1.3177 171PHE CA58018 7.786 4.765 17.070 -0.5328 -0.0705 -0.3604 171PHE HA58019 7.848 4.798 16.988 0.8885 1.2979 1.1801 171PHE CB58020 7.831 4.627 17.125 -0.1647 -0.2945 -0.5870 171PHE HB158021 7.771 4.608 17.217 -0.3241 -1.6578 -0.9439 171PHE HB258022 7.938 4.634 17.154 -0.1693 1.3697 -0.8648 171PHE CG58023 7.803 4.513 17.034 -1.1313 0.5425 -0.3767 171PHE CD158024 7.907 4.469 16.950 0.0341 -0.3734 0.1487 171PHE HD158025 8.007 4.502 16.972 -0.5112 1.2160 0.3373 171PHE CE158026 7.890 4.365 16.856 -0.1013 -0.5024 -0.3645 171PHE HE158027 7.976 4.319 16.808 -0.0135 -0.8022 0.0714 171PHE CZ58028 7.760 4.323 16.830 -0.2422 0.2989 -0.2523 171PHE HZ58029 7.749 4.249 16.752 0.5901 -2.6008 2.1894 171PHE CD258030 7.679 4.445 17.023 0.5509 -0.8166 0.0907 171PHE HD258031 7.599 4.475 17.089 0.2319 0.4320 -0.8064 171PHE CE258032 7.650 4.352 16.915 -0.1906 0.2352 0.4664 171PHE HE258033 7.558 4.297 16.900 0.4182 -0.0275 -3.4673 171PHE C58034 7.645 4.776 17.020 -0.4077 -0.5181 -0.5263 171PHE O58035 7.621 4.773 16.900 -0.3531 -0.7325 0.5195 172VAL N58036 7.548 4.802 17.104 0.1794 -0.2495 0.3304 172VAL HN58037 7.573 4.794 17.201 -0.7525 -0.8665 0.5393 172VAL CA58038 7.402 4.816 17.065 -0.8252 -0.4358 0.3753 172VAL HA58039 7.375 4.739 16.995 -1.6913 1.3152 -1.3054 172VAL CB58040 7.311 4.806 17.183 0.5618 -0.1848 0.6800 172VAL HB58041 7.353 4.877 17.258 -2.5190 0.1196 2.2999 172VAL CG158042 7.166 4.855 17.152 0.0775 -0.4684 -0.2464 172VAL HG1158043 7.181 4.959 17.116 0.5318 -1.1040 -2.0038 172VAL HG1258044 7.100 4.859 17.241 -0.0435 -1.6993 -0.2684 172VAL HG1358045 7.115 4.792 17.076 -0.7452 -1.2647 0.9386 172VAL CG258046 7.314 4.660 17.235 0.1182 -0.6869 0.4675 172VAL HG2158047 7.262 4.661 17.333 1.5246 0.5013 1.2388 172VAL HG2258048 7.419 4.629 17.255 0.2602 0.7123 2.1420 172VAL HG2358049 7.254 4.595 17.168 -1.8066 1.0727 0.3739 172VAL C58050 7.400 4.949 16.988 0.3006 -0.7921 0.0932 172VAL O58051 7.334 4.955 16.882 -0.0839 -0.3355 -0.0796 173LEU N58052 7.473 5.057 17.027 -0.5015 -0.3214 -0.0496 173LEU HN58053 7.526 5.050 17.111 -0.9056 3.0009 0.6302 173LEU CA58054 7.485 5.180 16.948 -0.0680 -0.7715 -0.3598 173LEU HA58055 7.383 5.199 16.919 -0.9646 -2.3046 1.5699 173LEU CB58056 7.531 5.298 17.034 0.4276 0.0403 0.8486 173LEU HB158057 7.632 5.276 17.074 1.6766 2.4000 -0.7754 173LEU HB258058 7.461 5.317 17.118 0.7908 1.8477 0.7745 173LEU CG58059 7.546 5.435 16.962 -0.8938 0.3774 -0.0060 173LEU HG58060 7.614 5.430 16.874 -0.1468 2.8152 0.3635 173LEU CD158061 7.404 5.495 16.924 0.9573 0.2607 0.0561 173LEU HD1158062 7.410 5.604 16.900 -0.9163 -0.2698 -3.3933 173LEU HD1258063 7.340 5.473 17.012 0.9506 1.1822 0.2917 173LEU HD1358064 7.363 5.428 16.846 -0.7791 -1.3104 2.2047 173LEU CD258065 7.626 5.533 17.048 -0.0344 -1.0181 -0.7516 173LEU HD2158066 7.725 5.490 17.072 0.6128 0.3284 -0.9165 173LEU HD2258067 7.584 5.572 17.143 1.0616 0.8022 -0.9761 173LEU HD2358068 7.648 5.629 16.998 -0.7422 0.5352 1.7390 173LEU C58069 7.553 5.184 16.813 -0.8086 0.5715 -0.2343 173LEU O58070 7.497 5.233 16.711 0.2168 0.6555 -0.4464 174VAL N58071 7.672 5.124 16.809 -0.0944 0.0433 0.3672 174VAL HN58072 7.710 5.114 16.900 -2.1559 3.5430 1.8132 174VAL CA58073 7.742 5.106 16.686 -0.1458 0.5167 -0.0267 174VAL HA58074 7.746 5.205 16.643 2.0064 0.8104 0.7039 174VAL CB58075 7.894 5.083 16.699 0.3121 0.1271 0.1369 174VAL HB58076 7.904 4.984 16.748 -0.6217 0.6929 1.5320 174VAL CG158077 7.965 5.081 16.566 -0.4961 -0.3968 0.3960 174VAL HG1158078 7.942 5.173 16.508 0.8879 -0.4311 -0.2374 174VAL HG1258079 7.934 5.000 16.496 2.4251 -0.1440 -1.3603 174VAL HG1358080 8.075 5.075 16.574 -0.3049 -3.1038 -2.4255 174VAL CG258081 7.956 5.193 16.795 -0.3135 -0.3679 0.3175 174VAL HG2158082 7.894 5.191 16.888 1.2132 -1.2234 1.3490 174VAL HG2258083 7.954 5.289 16.740 -3.7801 -1.5515 -1.9787 174VAL HG2358084 8.060 5.161 16.816 0.2992 0.2498 -1.6080 174VAL C58085 7.665 5.018 16.581 0.4402 0.4281 0.9332 174VAL O58086 7.660 5.048 16.458 -0.2202 0.1699 0.1806 175TYR N58087 7.607 4.901 16.617 -0.1850 0.1177 -0.2461 175TYR HN58088 7.611 4.869 16.712 0.0701 -2.9481 -1.1664 175TYR CA58089 7.528 4.813 16.526 0.5679 0.1737 -0.6761 175TYR HA58090 7.594 4.775 16.449 1.9274 -1.6809 1.2743 175TYR CB58091 7.482 4.694 16.617 -0.4692 0.1616 1.1267 175TYR HB158092 7.428 4.746 16.698 -2.6110 1.6745 -1.1010 175TYR HB258093 7.573 4.642 16.653 -0.1692 -0.9349 -1.0068 175TYR CG58094 7.393 4.594 16.547 -0.1966 0.4320 0.1492 175TYR CD158095 7.440 4.545 16.425 0.3384 0.0782 -0.3401 175TYR HD158096 7.531 4.578 16.378 0.8337 -2.5771 -1.4048 175TYR CE158097 7.369 4.457 16.345 0.4336 0.8430 0.3788 175TYR HE158098 7.410 4.426 16.250 -0.2846 -1.0969 0.6616 175TYR CZ58099 7.253 4.396 16.401 -0.3063 0.7628 -0.4368 175TYR OH58100 7.184 4.299 16.326 0.5332 -0.4826 0.3920 175TYR HH58101 7.209 4.327 16.238 -0.6686 2.6124 0.8924 175TYR CD258102 7.280 4.525 16.607 -0.2093 0.0384 0.0732 175TYR HD258103 7.250 4.554 16.707 0.6857 -1.5251 0.8153 175TYR CE258104 7.206 4.430 16.529 0.6268 0.0395 -0.1225 175TYR HE258105 7.115 4.382 16.559 1.1764 -2.7047 -2.3925 175TYR C58106 7.413 4.886 16.457 -0.0563 -0.2489 0.2215 175TYR O58107 7.377 4.868 16.335 0.5210 -0.0247 0.4898 176THR N58108 7.344 4.969 16.539 -0.2934 0.5220 -0.9701 176THR HN58109 7.369 4.959 16.635 -1.2811 1.8637 -0.5307 176THR CA58110 7.239 5.061 16.508 0.2798 0.3144 -0.2124 176THR HA58111 7.175 4.997 16.449 -0.0314 -0.5446 1.0155 176THR CB58112 7.171 5.107 16.637 -0.4716 -0.0870 0.1593 176THR HB58113 7.234 5.182 16.690 3.0659 -0.1441 -3.4567 176THR OG158114 7.128 5.005 16.725 0.3003 -0.5167 -0.1699 176THR HG158115 7.202 4.989 16.785 -0.7371 -0.0594 1.2993 176THR CG258116 7.038 5.174 16.598 0.7047 0.4853 0.2120 176THR HG2158117 7.044 5.252 16.520 -1.2480 -1.4055 -1.9623 176THR HG2258118 6.976 5.219 16.678 -0.2912 0.1079 -0.3280 176THR HG2358119 6.974 5.094 16.555 0.1661 1.4478 -0.8208 176THR C58120 7.292 5.172 16.423 1.3998 -0.5498 -0.1035 176THR O58121 7.236 5.194 16.313 0.2888 -0.2326 -0.0228 177VAL N58122 7.410 5.232 16.452 -0.3699 -0.0673 -0.2356 177VAL HN58123 7.456 5.203 16.535 0.1659 -1.2313 -0.9113 177VAL CA58124 7.477 5.333 16.360 -0.7936 -0.2108 1.0924 177VAL HA58125 7.402 5.410 16.348 -0.7142 -0.4211 -1.0325 177VAL CB58126 7.608 5.390 16.408 0.3277 -0.1676 0.0837 177VAL HB58127 7.661 5.306 16.457 -2.2754 -1.6938 0.4590 177VAL CG158128 7.698 5.458 16.304 -0.0109 -0.2432 -0.2986 177VAL HG1158129 7.634 5.536 16.259 1.0763 0.4527 -0.6614 177VAL HG1258130 7.722 5.385 16.224 2.1523 0.1854 -0.0929 177VAL HG1358131 7.793 5.503 16.338 0.2147 -0.8138 -0.1593 177VAL CG258132 7.574 5.488 16.522 0.0607 -0.3971 0.6691 177VAL HG2158133 7.665 5.539 16.561 -0.6232 1.5566 -0.1320 177VAL HG2258134 7.515 5.443 16.604 -0.3695 -1.1064 -0.0171 177VAL HG2358135 7.512 5.574 16.488 2.5313 1.1440 -0.2576 177VAL C58136 7.503 5.277 16.211 0.2214 -0.8314 -0.1794 177VAL O58137 7.472 5.339 16.112 -0.1266 -0.7828 0.7545 178PHE N58138 7.555 5.154 16.191 -0.1014 -0.2847 -0.2313 178PHE HN58139 7.594 5.106 16.269 0.1002 -0.5307 -0.4799 178PHE CA58140 7.570 5.088 16.063 -0.4804 -0.0984 0.2616 178PHE HA58141 7.612 5.155 15.989 0.9158 -0.5308 0.6316 178PHE CB58142 7.648 4.957 16.067 -0.4721 -0.0795 0.5771 178PHE HB158143 7.668 4.924 15.963 -0.4055 -1.7139 1.0795 178PHE HB258144 7.592 4.874 16.115 -2.6327 2.2846 2.4032 178PHE CG58145 7.781 4.965 16.131 0.1749 0.5024 0.0574 178PHE CD158146 7.875 5.048 16.081 0.0173 0.1931 -0.4730 178PHE HD158147 7.842 5.123 16.011 -3.5532 0.0137 0.7979 178PHE CE158148 8.004 5.057 16.119 -0.3835 0.3755 -0.1794 178PHE HE158149 8.074 5.126 16.074 1.5061 -0.7851 0.8639 178PHE CZ58150 8.051 4.962 16.210 -0.3522 0.0937 -0.4356 178PHE HZ58151 8.154 4.957 16.242 -0.3943 -1.1048 -0.4443 178PHE CD258152 7.826 4.874 16.221 0.4421 -0.4983 -0.4240 178PHE HD258153 7.759 4.797 16.258 0.6529 -0.3347 0.3296 178PHE CE258154 7.960 4.862 16.260 -0.0090 -0.9917 0.2630 178PHE HE258155 7.996 4.793 16.335 0.1097 1.7246 2.8916 178PHE C58156 7.439 5.057 15.999 -0.1421 0.2414 0.6447 178PHE O58157 7.420 5.072 15.881 -0.1996 0.0381 0.7703 179SER N58158 7.333 5.010 16.070 0.0746 0.2265 -0.1494 179SER HN58159 7.333 4.992 16.168 -1.0680 -0.3582 -0.2302 179SER CA58160 7.197 5.004 16.017 0.1709 0.2202 -0.0323 179SER HA58161 7.211 4.959 15.920 2.1175 2.6385 -1.0007 179SER CB58162 7.101 4.923 16.114 -0.3444 0.6705 -0.9682 179SER HB158163 6.993 4.914 16.088 -0.7388 1.6523 0.2536 179SER HB258164 7.110 4.969 16.215 0.1313 -2.2584 0.4477 179SER OG58165 7.143 4.787 16.125 0.1476 -0.0001 0.0818 179SER HG158166 7.224 4.787 16.176 0.8510 -1.0107 -0.9931 179SER C58167 7.144 5.149 15.979 0.4559 0.4713 -0.1959 179SER O58168 7.082 5.166 15.875 -0.2549 -0.2723 -0.5302 180ALA N58169 7.169 5.250 16.065 0.2340 -0.1530 -0.0130 180ALA HN58170 7.219 5.244 16.151 0.5532 3.7407 0.2619 180ALA CA58171 7.134 5.395 16.050 0.3628 0.5656 0.0769 180ALA HA58172 7.027 5.396 16.034 0.4757 -0.1390 -0.7817 180ALA CB58173 7.162 5.477 16.182 0.1838 0.4006 0.6524 180ALA HB158174 7.270 5.474 16.206 0.5239 0.4431 -0.7912 180ALA HB258175 7.110 5.426 16.266 1.0438 0.4099 1.1970 180ALA HB358176 7.125 5.582 16.173 -2.2994 -0.2704 2.1347 180ALA C58177 7.191 5.461 15.927 -0.7579 -0.9777 -0.2270 180ALA O58178 7.127 5.531 15.850 -0.0869 -0.7313 -0.3895 181THR N58179 7.322 5.431 15.897 -0.2083 0.3413 0.2446 181THR HN58180 7.377 5.386 15.968 -0.5968 0.0978 0.3965 181THR CA58181 7.383 5.479 15.774 -0.0430 -0.2070 -0.1057 181THR HA58182 7.365 5.585 15.769 -0.7290 -0.3780 -2.2182 181THR CB58183 7.535 5.451 15.761 0.1489 0.8150 -1.2273 181THR HB58184 7.576 5.462 15.659 0.2389 -0.0973 -1.3007 181THR OG158185 7.559 5.320 15.812 -0.6383 0.0154 -0.4238 181THR HG158186 7.474 5.276 15.808 0.3596 -2.8042 3.6260 181THR CG258187 7.616 5.527 15.862 0.0828 -0.3130 -0.4457 181THR HG2158188 7.611 5.638 15.852 -0.4909 -0.2483 0.4412 181THR HG2258189 7.722 5.496 15.867 0.3652 0.6398 -0.1984 181THR HG2358190 7.579 5.518 15.967 0.3076 -0.2037 -0.3550 181THR C58191 7.317 5.433 15.648 0.0241 0.1477 -0.5197 181THR O58192 7.300 5.312 15.623 -0.4339 0.0063 0.7589 182ASP N58193 7.272 5.526 15.568 0.4423 0.0892 0.3971 182ASP HN58194 7.272 5.622 15.595 1.2598 0.6302 -1.3423 182ASP CA58195 7.213 5.498 15.438 0.3646 0.2866 -0.0257 182ASP HA58196 7.133 5.430 15.464 2.0423 -1.2736 1.3113 182ASP CB58197 7.155 5.632 15.380 -0.0689 0.1790 -0.2503 182ASP HB158198 7.232 5.710 15.359 -1.2865 1.5010 0.1164 182ASP HB258199 7.097 5.678 15.462 -0.7382 0.3302 -0.7978 182ASP CG58200 7.066 5.616 15.258 -0.8131 0.1091 0.0333 182ASP OD158201 7.110 5.649 15.143 0.1420 0.3940 -0.0220 182ASP OD258202 6.958 5.556 15.270 -0.4792 0.1832 -0.4006 182ASP C58203 7.318 5.431 15.338 0.2047 -0.4656 1.4526 182ASP O58204 7.432 5.475 15.338 0.1253 0.5891 -0.4385 183PRO N58205 7.280 5.342 15.242 -1.1532 0.5097 0.8361 183PRO CD58206 7.149 5.281 15.225 -0.2154 -0.3598 0.1847 183PRO HD158207 7.089 5.333 15.148 0.2617 -0.7072 -0.4375 183PRO HD258208 7.094 5.269 15.321 -1.4046 -2.0577 -0.6497 183PRO CA58209 7.368 5.284 15.149 -0.0678 0.1701 0.0443 183PRO HA58210 7.452 5.243 15.204 -0.4459 0.8395 1.1634 183PRO CB58211 7.302 5.166 15.084 0.0641 0.1438 -0.1973 183PRO HB158212 7.364 5.073 15.082 -1.5006 -0.9664 0.8768 183PRO HB258213 7.264 5.186 14.981 0.8514 1.9081 -0.1792 183PRO CG58214 7.182 5.145 15.175 -0.6058 0.5493 -0.5456 183PRO HG158215 7.102 5.087 15.126 -0.1484 -0.5735 0.0065 183PRO HG258216 7.203 5.086 15.267 -1.6691 -0.9987 -1.2648 183PRO C58217 7.425 5.380 15.054 -0.2408 -0.1901 -0.5365 183PRO O58218 7.537 5.356 15.005 -0.0638 -0.4825 -0.3992 184LYS N58219 7.350 5.484 15.013 0.0295 -0.6000 -0.1475 184LYS HN58220 7.267 5.505 15.063 0.8049 0.9997 0.5570 184LYS CA58221 7.378 5.566 14.895 0.1465 0.0775 -0.2274 184LYS HA58222 7.464 5.535 14.837 -0.3049 0.6686 -1.2524 184LYS CB58223 7.249 5.549 14.793 0.3695 -0.1256 0.1268 184LYS HB158224 7.257 5.617 14.706 -5.1410 -0.6538 -1.1797 184LYS HB258225 7.161 5.587 14.850 0.1629 0.4964 -0.6074 184LYS CG58226 7.212 5.407 14.741 -0.0666 0.3606 0.0071 184LYS HG158227 7.118 5.404 14.682 -0.0210 -0.9607 -0.0462 184LYS HG258228 7.184 5.338 14.824 1.0877 -1.8322 -1.3033 184LYS CD58229 7.329 5.358 14.652 0.4048 0.1006 0.0520 184LYS HD158230 7.416 5.357 14.721 -1.6865 0.5454 2.8852 184LYS HD258231 7.339 5.426 14.565 -0.0827 0.5451 0.3344 184LYS CE58232 7.316 5.217 14.605 0.2603 -0.1110 -0.4745 184LYS HE158233 7.222 5.197 14.548 -0.8319 -0.4319 1.3655 184LYS HE258234 7.307 5.147 14.690 0.1626 -1.8123 -1.8261 184LYS NZ58235 7.432 5.176 14.528 -0.3217 -0.2760 -0.4233 184LYS HZ158236 7.511 5.228 14.570 -1.1306 1.2785 -0.7603 184LYS HZ258237 7.418 5.213 14.432 -3.5457 0.8285 0.3385 184LYS HZ358238 7.457 5.075 14.533 -0.3472 -0.3566 -1.6883 184LYS C58239 7.401 5.709 14.934 0.2829 -0.7105 -0.3858 184LYS O58240 7.507 5.769 14.905 0.9344 -0.2586 0.3188 185ARG N58241 7.304 5.777 15.002 0.8089 -0.3557 0.3017 185ARG HN58242 7.226 5.727 15.037 1.1201 -0.0686 1.4611 185ARG CA58243 7.302 5.923 15.018 0.1677 -0.2192 -0.0465 185ARG HA58244 7.324 5.962 14.920 1.1612 -1.2304 -0.2316 185ARG CB58245 7.167 5.986 15.058 0.7818 0.3682 -0.2737 185ARG HB158246 7.175 6.096 15.076 0.1212 0.2120 1.0778 185ARG HB258247 7.135 5.941 15.155 2.7598 0.0080 0.2545 185ARG CG58248 7.072 5.956 14.942 -1.0113 -0.3583 -0.2884 185ARG HG158249 7.091 5.855 14.899 0.6516 -0.0269 -0.4056 185ARG HG258250 7.097 6.027 14.861 -0.1417 -1.5985 -1.1514 185ARG CD58251 6.924 5.955 14.966 -0.3042 0.6634 0.1718 185ARG HD158252 6.875 5.958 14.867 -1.1814 -3.0389 0.3698 185ARG HD258253 6.898 6.044 15.028 3.6092 0.4439 2.4187 185ARG NE58254 6.883 5.831 15.049 -0.3026 -0.2649 0.7863 185ARG HE58255 6.950 5.773 15.095 0.5986 0.4162 0.3705 185ARG CZ58256 6.764 5.799 15.080 0.2065 0.2971 -0.0497 185ARG NH158257 6.656 5.867 15.045 0.1412 0.5166 -0.0496 185ARG HH1158258 6.661 5.942 14.978 0.7678 1.2947 0.8585 185ARG HH1258259 6.567 5.827 15.067 0.5103 -0.2546 0.0639 185ARG NH258260 6.750 5.700 15.165 -0.3233 -0.9311 0.5215 185ARG HH2158261 6.658 5.663 15.180 -0.9027 1.0962 2.5123 185ARG HH2258262 6.833 5.651 15.191 0.2438 -0.1538 0.1735 185ARG C58263 7.412 5.980 15.116 -0.1563 -0.2254 0.0765 185ARG O58264 7.431 5.923 15.223 0.2761 -0.0485 0.1196 186SER N58265 7.480 6.093 15.077 0.3896 -0.7798 -0.1290 186SER HN58266 7.448 6.155 15.005 -0.3182 -1.1324 -0.1298 186SER CA58267 7.597 6.143 15.154 -0.5979 -0.6167 0.0981 186SER HA58268 7.600 6.100 15.253 -0.5300 -0.1772 0.2869 186SER CB58269 7.726 6.119 15.067 0.3059 -0.4885 -0.4375 186SER HB158270 7.825 6.127 15.116 0.1459 0.9272 -0.3077 186SER HB258271 7.724 6.190 14.982 1.6581 2.9129 2.1190 186SER OG58272 7.725 5.981 15.031 0.0328 0.7178 0.5089 186SER HG158273 7.637 5.943 15.022 0.9058 -1.0780 -1.6562 186SER C58274 7.584 6.285 15.182 0.1401 -0.2266 -0.0725 186SER O58275 7.500 6.351 15.121 -0.5732 -0.3062 0.8937 187ALA N58276 7.664 6.336 15.278 0.0814 0.2545 0.5941 187ALA HN58277 7.719 6.274 15.333 -0.6530 -1.9055 -0.9698 187ALA CA58278 7.689 6.472 15.310 0.3300 0.1347 0.1107 187ALA HA58279 7.595 6.502 15.354 0.3839 -2.2259 2.1035 187ALA CB58280 7.780 6.487 15.439 0.1044 0.5426 1.0341 187ALA HB158281 7.744 6.415 15.516 2.8900 -2.1442 0.0251 187ALA HB258282 7.782 6.594 15.469 0.0731 0.8482 -0.0221 187ALA HB358283 7.888 6.458 15.436 0.0836 0.5261 -2.0509 187ALA C58284 7.733 6.569 15.196 -0.1935 0.5831 -0.2034 187ALA O58285 7.790 6.524 15.095 -0.3213 0.2857 0.0574 188ARG N58286 7.719 6.701 15.210 -0.0396 0.0402 0.1320 188ARG HN58287 7.673 6.740 15.290 -1.1798 -0.3715 -0.3094 188ARG CA58288 7.773 6.792 15.103 -0.1880 -0.0869 -0.7380 188ARG HA58289 7.733 6.759 15.008 -1.2455 0.9403 -0.6629 188ARG CB58290 7.724 6.941 15.122 -0.0635 0.2965 0.3984 188ARG HB158291 7.756 6.965 15.226 -1.4583 1.1986 0.6489 188ARG HB258292 7.613 6.932 15.116 0.0316 -0.3941 -0.5247 188ARG CG58293 7.780 7.041 15.018 0.1000 -0.2298 -0.2441 188ARG HG158294 7.744 7.020 14.915 1.8774 2.5895 -1.5900 188ARG HG258295 7.890 7.037 15.003 0.1731 1.8989 -0.7049 188ARG CD58296 7.729 7.184 15.056 0.2257 0.3369 0.3617 188ARG HD158297 7.620 7.190 15.079 0.1527 0.8171 -0.0892 188ARG HD258298 7.749 7.255 14.973 -0.6515 0.8106 0.5383 188ARG NE58299 7.814 7.241 15.171 1.2135 0.6800 0.4128 188ARG HE58300 7.911 7.219 15.176 1.4524 1.0416 -1.7307 188ARG CZ58301 7.768 7.347 15.236 0.5572 0.1562 -0.3627 188ARG NH158302 7.648 7.392 15.230 0.2563 0.1214 0.3077 188ARG HH1158303 7.590 7.358 15.157 1.2312 -2.3837 0.6099 188ARG HH1258304 7.619 7.466 15.291 0.5652 0.2094 0.3510 188ARG NH258305 7.858 7.402 15.320 -0.3301 -0.0096 -0.2702 188ARG HH2158306 7.951 7.365 15.320 -0.6754 -0.9137 -0.1819 188ARG HH2258307 7.823 7.467 15.388 -2.3077 -0.1094 -1.1243 188ARG C58308 7.922 6.795 15.080 0.0495 -0.2338 0.7722 188ARG O58309 8.005 6.806 15.171 1.0880 -0.5629 0.2645 189ASP N58310 7.960 6.788 14.948 0.5314 -0.2964 -0.0948 189ASP HN58311 7.888 6.790 14.880 0.6144 1.3279 -0.1744 189ASP CA58312 8.096 6.781 14.886 -0.4332 0.1360 -0.7487 189ASP HA58313 8.077 6.776 14.779 -2.3499 0.4682 -0.4540 189ASP CB58314 8.172 6.917 14.922 -0.4602 0.1133 -0.0875 189ASP HB158315 8.281 6.899 14.919 -0.6673 -1.3878 0.3941 189ASP HB258316 8.151 6.949 15.026 -0.4526 -0.0781 -0.0279 189ASP CG58317 8.128 7.026 14.834 -0.0929 -0.3479 -0.2106 189ASP OD158318 8.120 7.009 14.706 0.4658 0.3005 -0.5661 189ASP OD258319 8.122 7.144 14.881 0.5443 -0.2261 -0.3883 189ASP C58320 8.174 6.649 14.923 -1.4705 0.1936 0.2209 189ASP O58321 8.293 6.639 14.904 -0.4196 -0.6223 -0.1412 190SER N58322 8.115 6.556 14.991 1.0488 0.1859 0.3834 190SER HN58323 8.021 6.563 15.023 1.0424 4.3589 -0.1014 190SER CA58324 8.184 6.440 15.041 -0.4520 0.1463 0.2899 190SER HA58325 8.254 6.407 14.966 -0.2085 -0.0174 0.5840 190SER CB58326 8.282 6.474 15.159 0.6354 0.6234 -0.8539 190SER HB158327 8.359 6.542 15.118 0.1083 2.2063 0.6656 190SER HB258328 8.328 6.380 15.196 0.1844 0.1144 -1.5538 190SER OG58329 8.213 6.550 15.256 0.3491 -0.1912 -0.5564 190SER HG158330 8.180 6.627 15.208 1.3862 0.1405 -0.7662 190SER C58331 8.106 6.319 15.070 -0.3998 -0.7314 -0.4233 190SER O58332 7.982 6.313 15.060 -0.0111 -0.0474 0.4054 191HSD N58333 8.173 6.208 15.095 0.0649 -0.8217 -0.3114 191HSD HN58334 8.269 6.196 15.118 0.3882 0.6294 -0.7701 191HSD CA58335 8.108 6.080 15.067 -0.0877 0.1228 0.2125 191HSD HA58336 8.015 6.102 15.018 -0.6275 2.9472 2.2289 191HSD CB58337 8.204 5.999 14.977 -0.0700 0.2351 -0.3683 191HSD HB158338 8.156 5.898 14.973 0.7837 -0.2214 0.3796 191HSD HB258339 8.291 5.967 15.038 0.0859 0.5958 -0.4027 191HSD ND158340 8.148 6.081 14.743 -0.1580 -0.4983 0.4409 191HSD HD158341 8.049 6.074 14.753 -0.1197 -1.7534 0.1389 191HSD CG58342 8.237 6.064 14.847 0.7772 -0.3601 0.3328 191HSD CE158343 8.221 6.145 14.643 0.0623 -0.1452 -0.0224 191HSD HE158344 8.175 6.193 14.557 -0.1482 -0.6160 -0.1703 191HSD NE258345 8.348 6.164 14.680 0.2459 -0.5605 0.4559 191HSD CD258346 8.354 6.117 14.807 0.5711 1.0558 0.6178 191HSD HD258347 8.444 6.122 14.867 0.5496 1.3641 0.6222 191HSD C58348 8.073 6.014 15.195 0.4152 0.6815 0.1476 191HSD O58349 8.060 5.891 15.206 -0.1140 0.3930 -0.4107 192ILE N58350 8.048 6.097 15.304 -0.4311 0.9856 -0.1891 192ILE HN58351 8.038 6.194 15.285 -0.5800 0.9179 -0.4565 192ILE CA58352 8.028 6.046 15.442 0.4790 0.7554 0.7625 192ILE HA58353 8.075 5.949 15.454 -1.1130 -0.3867 -1.6107 192ILE CB58354 8.059 6.140 15.559 -0.0451 -0.1477 0.2447 192ILE HB58355 7.980 6.217 15.553 -0.6790 -0.8250 -0.3463 192ILE CG258356 8.034 6.070 15.691 -0.3657 -0.0974 -0.6846 192ILE HG2158357 7.925 6.057 15.707 -0.6865 1.1110 -1.7313 192ILE HG2258358 8.064 6.131 15.778 1.1226 1.1723 -2.0167 192ILE HG2358359 8.093 5.976 15.692 0.5526 0.4749 -0.2540 192ILE CG158360 8.198 6.202 15.544 0.6425 -0.0602 -0.0630 192ILE HG1158361 8.229 6.248 15.641 -0.5602 1.0759 -0.1833 192ILE HG1258362 8.197 6.291 15.477 -2.1039 0.3061 0.3663 192ILE CD58363 8.304 6.101 15.517 0.0782 0.3440 -0.2752 192ILE HD158364 8.356 6.088 15.614 -0.7527 0.0970 0.1422 192ILE HD258365 8.379 6.135 15.442 -2.7792 0.6041 -3.2320 192ILE HD358366 8.256 6.003 15.498 2.9376 -1.5603 1.4638 192ILE C58367 7.873 6.008 15.451 -0.0103 0.6997 0.1868 192ILE O58368 7.794 6.091 15.411 -0.0230 -0.2899 0.4066 193PRO N58369 7.826 5.883 15.484 -0.1659 -0.1749 -0.2712 193PRO CD58370 7.907 5.768 15.530 0.1373 -0.5361 0.1318 193PRO HD158371 7.917 5.775 15.641 -0.7067 0.0490 0.1855 193PRO HD258372 8.005 5.759 15.478 1.4747 0.0084 2.4287 193PRO CA58373 7.684 5.841 15.465 -0.8081 0.4570 0.0395 193PRO HA58374 7.657 5.862 15.363 0.2088 -2.9014 -1.0447 193PRO CB58375 7.680 5.695 15.503 -0.4730 0.9852 -0.4086 193PRO HB158376 7.617 5.635 15.434 0.3466 -0.8702 0.3940 193PRO HB258377 7.640 5.677 15.605 1.0884 1.1904 0.2687 193PRO CG58378 7.825 5.649 15.490 -0.7035 -0.3851 -0.1837 193PRO HG158379 7.854 5.553 15.537 0.1682 -1.0169 -1.9116 193PRO HG258380 7.853 5.626 15.385 0.7190 -0.6940 0.2437 193PRO C58381 7.592 5.918 15.551 -0.4158 1.0073 0.4200 193PRO O58382 7.625 5.944 15.667 0.2768 -0.7725 -0.3507 194VAL N58383 7.468 5.940 15.504 -0.1406 0.1771 -0.5731 194VAL HN58384 7.435 5.917 15.413 1.0590 0.1550 -1.0199 194VAL CA58385 7.370 6.015 15.587 -0.5176 -0.6055 -0.9841 194VAL HA58386 7.431 6.078 15.650 -0.5318 -2.0467 0.5724 194VAL CB58387 7.266 6.102 15.513 -0.8384 -0.2900 1.0754 194VAL HB58388 7.233 6.040 15.427 0.3682 1.9384 -1.1155 194VAL CG158389 7.144 6.136 15.605 0.2582 -0.8491 0.0203 194VAL HG1158390 7.172 6.176 15.705 1.0100 -0.2660 -0.4059 194VAL HG1258391 7.078 6.050 15.625 -0.0395 -0.5282 0.4340 194VAL HG1358392 7.081 6.208 15.549 1.3389 -0.6986 -1.0458 194VAL CG258393 7.335 6.228 15.453 0.9518 0.3275 -0.6174 194VAL HG2158394 7.248 6.294 15.434 0.5790 -0.3816 -1.4853 194VAL HG2258395 7.397 6.198 15.365 0.4902 0.5302 -1.0157 194VAL HG2358396 7.390 6.283 15.532 0.3853 0.5821 -0.4015 194VAL C58397 7.306 5.921 15.692 0.7761 -0.0057 0.2531 194VAL O58398 7.245 5.816 15.663 -0.5393 -0.2900 -0.6785 195LEU N58399 7.321 5.942 15.826 0.4274 -0.1263 0.2884 195LEU HN58400 7.379 6.019 15.852 0.0843 0.2661 -0.0983 195LEU CA58401 7.269 5.873 15.930 -0.1179 -0.2619 -0.4825 195LEU HA58402 7.287 5.768 15.912 0.1316 -0.1949 -0.6304 195LEU CB58403 7.326 5.916 16.068 -0.7762 0.3024 -0.4122 195LEU HB158404 7.261 5.881 16.151 -0.2278 -0.2598 -0.2055 195LEU HB258405 7.312 6.026 16.064 -0.9401 0.2471 -2.0901 195LEU CG58406 7.476 5.885 16.081 -0.2681 -0.1736 0.0165 195LEU HG58407 7.528 5.909 15.986 -2.2066 -2.3352 -1.7047 195LEU CD158408 7.531 5.967 16.192 0.6462 0.4580 0.1074 195LEU HD1158409 7.528 6.076 16.174 0.2790 0.3374 -0.6253 195LEU HD1258410 7.639 5.941 16.195 0.5696 0.0130 -0.6600 195LEU HD1358411 7.481 5.938 16.287 -2.5787 1.0112 -1.3026 195LEU CD258412 7.516 5.739 16.114 0.0504 -0.5219 -0.2359 195LEU HD2158413 7.625 5.716 16.105 -0.3528 -2.3144 -1.0203 195LEU HD2258414 7.472 5.656 16.056 -0.2725 -1.1200 0.8269 195LEU HD2358415 7.486 5.718 16.219 -1.4997 -1.9190 -0.9059 195LEU C58416 7.115 5.887 15.925 0.7504 -0.6106 0.3077 195LEU O58417 7.065 5.999 15.908 -0.0603 -0.6539 -0.0614 196ALA N58418 7.036 5.784 15.955 -0.3509 0.0997 -0.5713 196ALA HN58419 7.059 5.687 15.956 -0.5510 0.0441 0.8609 196ALA CA58420 6.895 5.801 16.003 0.1720 -0.0476 0.1379 196ALA HA58421 6.846 5.871 15.938 -0.3511 -1.4743 -1.0441 196ALA CB58422 6.816 5.670 15.995 -0.3113 0.2732 1.3997 196ALA HB158423 6.859 5.584 16.051 0.4995 0.6377 1.3531 196ALA HB258424 6.797 5.636 15.892 -0.4576 -0.7443 1.7587 196ALA HB358425 6.712 5.679 16.032 -1.1240 -0.8841 -0.4977 196ALA C58426 6.884 5.836 16.152 0.5435 -0.0261 -0.6663 196ALA O58427 6.910 5.751 16.245 0.0475 -0.0128 -0.1140 197PRO N58428 6.851 5.954 16.202 0.4487 -0.3871 0.0463 197PRO CD58429 6.801 6.065 16.117 -0.3010 0.0920 0.2936 197PRO HD158430 6.716 6.024 16.058 -0.8544 -0.2408 1.3064 197PRO HD258431 6.873 6.100 16.040 -2.8205 0.9813 -1.8293 197PRO CA58432 6.886 5.997 16.333 0.1704 -0.0838 -0.0079 197PRO HA58433 6.989 5.970 16.351 0.4505 0.4308 -0.8150 197PRO CB58434 6.884 6.150 16.313 -0.9572 -0.2660 0.0777 197PRO HB158435 6.977 6.191 16.268 -1.2010 2.3810 1.7357 197PRO HB258436 6.865 6.200 16.411 0.4559 2.2112 -0.8075 197PRO CG58437 6.763 6.172 16.219 -0.4366 -0.5644 0.0022 197PRO HG158438 6.668 6.148 16.272 0.7239 -1.7312 1.6525 197PRO HG258439 6.746 6.275 16.181 -2.5992 -0.8889 -0.0185 197PRO C58440 6.798 5.948 16.448 -0.2988 -0.3894 -0.5030 197PRO O58441 6.836 5.955 16.567 -0.2339 -0.1435 0.3653 198LEU N58442 6.671 5.908 16.425 -0.0025 -0.0763 0.2620 198LEU HN58443 6.627 5.921 16.336 -3.3714 2.2642 2.0845 198LEU CA58444 6.576 5.860 16.517 0.2165 -0.2240 0.0145 198LEU HA58445 6.575 5.937 16.593 1.6305 -0.8878 0.7503 198LEU CB58446 6.432 5.873 16.458 0.4420 0.4332 -0.0533 198LEU HB158447 6.429 5.806 16.369 -0.8424 0.7449 -0.2729 198LEU HB258448 6.414 5.977 16.424 0.2609 1.1515 2.0892 198LEU CG58449 6.314 5.827 16.552 0.3463 0.7214 -0.5015 198LEU HG58450 6.345 5.734 16.604 -0.4192 -1.0477 -3.0354 198LEU CD158451 6.277 5.931 16.662 -0.1632 -0.0757 0.0436 198LEU HD1158452 6.196 5.894 16.728 0.2571 -1.3385 -0.1139 198LEU HD1258453 6.247 6.026 16.614 0.6498 -0.7664 -1.9139 198LEU HD1358454 6.370 5.949 16.721 1.2096 0.2784 -2.1235 198LEU CD258455 6.180 5.795 16.471 -0.5737 0.0951 -0.0008 198LEU HD2158456 6.199 5.702 16.414 1.8016 0.2965 0.3882 198LEU HD2258457 6.151 5.874 16.398 -0.8534 -0.4756 -0.5160 198LEU HD2358458 6.096 5.785 16.543 0.3216 -2.6634 0.7867 198LEU C58459 6.606 5.722 16.586 0.0452 0.3999 -0.3295 198LEU O58460 6.586 5.705 16.705 0.1966 -0.4222 -0.6925 199PRO N58461 6.655 5.620 16.507 0.2120 0.2753 -0.1566 199PRO CD58462 6.624 5.605 16.365 -0.2079 0.2760 -0.2533 199PRO HD158463 6.693 5.658 16.295 1.2194 0.7842 1.4672 199PRO HD258464 6.517 5.632 16.352 0.1898 1.9232 -0.3832 199PRO CA58465 6.702 5.497 16.572 0.2297 -0.0183 -0.0242 199PRO HA58466 6.624 5.451 16.631 -0.1172 1.4087 0.6854 199PRO CB58467 6.746 5.412 16.447 0.1805 0.3087 -0.2324 199PRO HB158468 6.721 5.305 16.463 -0.5011 0.4537 -0.2671 199PRO HB258469 6.850 5.426 16.411 0.3647 0.2836 0.2895 199PRO CG58470 6.646 5.452 16.334 0.3332 0.0096 -0.4485 199PRO HG158471 6.680 5.430 16.230 2.3027 -0.0590 0.1636 199PRO HG258472 6.550 5.400 16.351 -0.7641 1.8916 -0.5503 199PRO C58473 6.818 5.515 16.668 -0.6971 -0.2621 0.3578 199PRO O58474 6.816 5.453 16.775 0.6526 0.4643 0.1668 200ILE N58475 6.926 5.593 16.632 0.0207 -0.3761 -0.4954 200ILE HN58476 6.918 5.653 16.553 -2.1019 -0.5984 -0.5042 200ILE CA58477 7.036 5.604 16.720 0.6577 0.0142 -1.0316 200ILE HA58478 7.064 5.507 16.758 -1.9270 0.0412 1.3506 200ILE CB58479 7.166 5.647 16.651 -0.1499 -0.2379 0.3597 200ILE HB58480 7.248 5.680 16.718 0.2928 1.3126 -0.8929 200ILE CG258481 7.221 5.528 16.575 -0.3144 0.1960 0.1153 200ILE HG2158482 7.139 5.475 16.522 -0.4975 1.6748 -1.1543 200ILE HG2258483 7.270 5.454 16.643 0.8336 1.9580 1.2842 200ILE HG2358484 7.303 5.557 16.506 -2.1009 -1.2779 -2.8149 200ILE CG158485 7.155 5.770 16.558 0.2812 0.2141 -0.1975 200ILE HG1158486 7.087 5.848 16.601 -0.1017 -0.2801 0.1108 200ILE HG1258487 7.103 5.742 16.464 0.3859 0.0019 -0.1931 200ILE CD58488 7.289 5.830 16.529 -0.9877 0.4106 -0.0667 200ILE HD158489 7.323 5.892 16.615 -2.0028 1.3494 -0.3280 200ILE HD258490 7.294 5.886 16.434 0.0434 -3.3821 -2.4598 200ILE HD358491 7.367 5.754 16.506 -1.4637 0.1993 -1.0464 200ILE C58492 7.013 5.680 16.846 0.0667 0.1545 -0.0921 200ILE O58493 7.053 5.630 16.952 -0.3635 -0.1419 0.4824 201GLY N58494 6.933 5.787 16.844 -1.0172 0.8018 0.4751 201GLY HN58495 6.904 5.823 16.756 0.1855 -1.3677 -0.9171 201GLY CA58496 6.885 5.849 16.968 -0.7868 0.4451 0.3430 201GLY HA158497 6.827 5.935 16.939 -0.6048 -0.4111 -2.9708 201GLY HA258498 6.972 5.882 17.024 1.2566 -0.6301 -2.0064 201GLY C58499 6.806 5.766 17.059 0.0728 0.6310 -0.7528 201GLY O58500 6.837 5.764 17.182 -0.4758 -0.5186 0.3187 202PHE N58501 6.711 5.689 17.002 0.2583 -0.6105 0.9447 202PHE HN58502 6.695 5.707 16.905 2.0221 1.7202 1.0118 202PHE CA58503 6.644 5.578 17.063 0.1133 0.1352 -0.5838 202PHE HA58504 6.598 5.624 17.150 0.7974 -0.8164 0.2982 202PHE CB58505 6.526 5.513 16.973 0.1686 0.2400 -0.4334 202PHE HB158506 6.509 5.403 16.984 2.4162 -0.0450 0.8049 202PHE HB258507 6.551 5.529 16.866 1.6699 -0.8134 -0.2726 202PHE CG58508 6.404 5.596 17.001 0.1309 -0.2255 0.0406 202PHE CD158509 6.390 5.736 16.976 -0.3980 1.3881 0.2038 202PHE HD158510 6.465 5.799 16.930 -0.4240 0.3899 -1.2691 202PHE CE158511 6.267 5.799 16.994 0.3991 -0.3660 0.7361 202PHE HE158512 6.259 5.903 16.965 -0.4997 -0.3672 0.9580 202PHE CZ58513 6.163 5.734 17.050 -0.9151 -0.9592 0.2802 202PHE HZ58514 6.072 5.791 17.054 -1.2418 -1.4810 0.3887 202PHE CD258515 6.290 5.525 17.050 0.7149 -0.0919 -0.0086 202PHE HD258516 6.293 5.418 17.060 3.2570 -0.0411 0.3168 202PHE CE258517 6.166 5.598 17.070 -0.5599 -0.7487 0.0618 202PHE HE258518 6.078 5.551 17.113 -1.5597 0.8303 -0.1705 202PHE C58519 6.730 5.476 17.137 -0.2548 -0.1104 0.3846 202PHE O58520 6.724 5.453 17.257 0.1563 0.0318 -0.5143 203ALA N58521 6.829 5.428 17.058 0.4451 0.0118 0.0376 203ALA HN58522 6.828 5.446 16.960 1.0822 1.3247 0.2449 203ALA CA58523 6.935 5.342 17.109 -0.9135 0.3964 -0.7566 203ALA HA58524 6.885 5.255 17.149 -0.4808 0.6953 0.4607 203ALA CB58525 7.036 5.297 16.995 0.5096 -0.3869 -0.2583 203ALA HB158526 7.101 5.211 17.022 2.7140 1.1487 -0.4131 203ALA HB258527 7.097 5.383 16.960 1.3765 -1.2226 -0.8831 203ALA HB358528 6.967 5.267 16.913 -0.9042 0.1760 0.6887 203ALA C58529 7.015 5.403 17.230 -0.3045 -0.2721 0.3754 203ALA O58530 7.041 5.334 17.324 -0.2727 -0.3665 0.4979 204VAL N58531 7.053 5.532 17.229 0.1021 -0.0232 0.1341 204VAL HN58532 7.039 5.589 17.149 0.8622 0.6001 0.4316 204VAL CA58533 7.121 5.594 17.337 -0.1917 -0.3019 -0.2298 204VAL HA58534 7.203 5.529 17.364 -0.3803 -0.0291 1.0397 204VAL CB58535 7.182 5.730 17.297 0.1708 -0.5960 -0.3987 204VAL HB58536 7.091 5.786 17.266 1.4404 2.3954 0.9369 204VAL CG158537 7.231 5.809 17.425 1.0241 -0.3900 0.3272 204VAL HG1158538 7.300 5.746 17.485 0.8902 -3.5166 -2.5168 204VAL HG1258539 7.146 5.830 17.493 -0.3348 -1.1106 -1.0967 204VAL HG1358540 7.284 5.904 17.403 -0.7202 0.8345 1.2107 204VAL CG258541 7.304 5.698 17.199 0.6036 -0.2361 0.0209 204VAL HG2158542 7.261 5.643 17.112 1.4657 -0.0912 -0.5051 204VAL HG2258543 7.379 5.637 17.252 -0.5299 1.0024 3.2880 204VAL HG2358544 7.347 5.795 17.165 0.9215 -0.1464 0.6713 204VAL C58545 7.033 5.598 17.463 -0.2883 0.6952 0.2855 204VAL O58546 7.081 5.559 17.569 0.2492 0.1152 -0.2208 205PHE N58547 6.908 5.640 17.454 -0.0371 0.0356 0.4260 205PHE HN58548 6.879 5.670 17.363 1.2233 -1.7547 -0.6291 205PHE CA58549 6.814 5.630 17.568 -0.0883 -0.5826 -0.2745 205PHE HA58550 6.853 5.684 17.653 -0.9065 1.9823 -1.4116 205PHE CB58551 6.674 5.708 17.533 0.7487 -0.1948 0.1818 205PHE HB158552 6.653 5.684 17.427 0.2975 0.6576 0.0743 205PHE HB258553 6.686 5.818 17.522 -0.7080 -0.1588 -1.5184 205PHE CG58554 6.538 5.678 17.607 -0.2494 0.0586 0.3381 205PHE CD158555 6.541 5.680 17.745 -0.2755 0.9726 -0.3183 205PHE HD158556 6.633 5.691 17.799 -0.4741 -0.3573 0.3444 205PHE CE158557 6.420 5.674 17.817 0.5387 -0.8197 0.2727 205PHE HE158558 6.413 5.680 17.925 1.8997 -0.6729 0.3740 205PHE CZ58559 6.302 5.667 17.747 0.1710 -0.5851 0.7856 205PHE HZ58560 6.204 5.660 17.793 -0.5116 1.9712 -0.1322 205PHE CD258561 6.417 5.671 17.540 -0.3650 0.1477 0.3160 205PHE HD258562 6.411 5.680 17.432 -2.8039 0.3338 0.4101 205PHE CE258563 6.297 5.667 17.601 -0.5206 -0.1039 -0.7629 205PHE HE258564 6.203 5.664 17.549 0.3501 -1.3195 -2.3388 205PHE C58565 6.791 5.486 17.619 0.1834 -0.0922 -0.6783 205PHE O58566 6.785 5.459 17.740 0.0675 0.0739 0.0467 206MET N58567 6.778 5.389 17.526 -0.3790 -0.2355 0.3533 206MET HN58568 6.781 5.409 17.429 0.0189 -1.1205 0.1760 206MET CA58569 6.754 5.254 17.566 -0.0164 -0.2745 0.7415 206MET HA58570 6.673 5.252 17.638 -0.6257 1.4452 0.1411 206MET CB58571 6.711 5.171 17.435 -0.1365 -1.0929 -0.8677 206MET HB158572 6.732 5.065 17.461 -0.7161 -0.8577 0.6437 206MET HB258573 6.783 5.197 17.354 1.5165 -0.6551 0.6999 206MET CG58574 6.568 5.186 17.390 -0.2466 -0.6991 0.0705 206MET HG158575 6.556 5.100 17.321 2.1382 -2.6289 1.8825 206MET HG258576 6.554 5.284 17.339 0.7312 -0.0650 0.9792 206MET SD58577 6.449 5.154 17.531 0.3084 0.0964 -0.1455 206MET CE58578 6.411 5.330 17.553 -0.3936 0.0190 0.2561 206MET HE158579 6.307 5.348 17.588 -0.2685 -3.9906 3.4167 206MET HE258580 6.417 5.386 17.457 -0.5258 -1.0629 -0.3880 206MET HE358581 6.488 5.380 17.616 -1.4506 0.8128 0.9555 206MET C58582 6.870 5.183 17.639 -0.2321 -0.2630 0.6245 206MET O58583 6.851 5.113 17.732 0.2529 0.5296 -0.1588 207VAL N58584 6.998 5.202 17.590 -0.0546 0.0679 -0.2295 207VAL HN58585 7.016 5.265 17.515 1.9657 -1.9976 -1.5826 207VAL CA58586 7.121 5.162 17.663 -0.3333 0.8730 -0.4075 207VAL HA58587 7.127 5.054 17.668 2.3800 0.9401 -1.1063 207VAL CB58588 7.239 5.195 17.574 -0.0871 -0.3063 -0.6979 207VAL HB58589 7.231 5.303 17.551 3.7342 0.0592 -0.8985 207VAL CG158590 7.383 5.174 17.640 0.0096 -0.4396 -0.1244 207VAL HG1158591 7.458 5.217 17.569 -0.4387 0.6291 0.0343 207VAL HG1258592 7.397 5.069 17.672 0.2294 0.0708 1.5580 207VAL HG1358593 7.391 5.241 17.729 -2.8006 2.3413 -1.7672 207VAL CG258594 7.227 5.112 17.448 -0.7656 -0.5740 0.7767 207VAL HG2158595 7.125 5.118 17.403 -0.9659 -1.0328 1.1597 207VAL HG2258596 7.248 5.005 17.469 1.0110 -0.4754 -0.3537 207VAL HG2358597 7.306 5.138 17.375 -2.4609 1.1055 -0.5695 207VAL C58598 7.147 5.231 17.798 1.0739 0.2662 -0.7533 207VAL O58599 7.181 5.165 17.897 0.5457 -0.4526 -0.6732 208HSD N58600 7.116 5.361 17.819 0.6014 -0.0182 0.0907 208HSD HN58601 7.083 5.423 17.748 -0.1647 0.4407 0.8367 208HSD CA58602 7.127 5.426 17.949 0.3720 0.4420 0.0935 208HSD HA58603 7.229 5.414 17.983 0.4669 0.5759 -0.1386 208HSD CB58604 7.103 5.580 17.932 0.3885 -0.1987 -0.5439 208HSD HB158605 7.093 5.611 18.038 1.0321 -1.8780 0.0501 208HSD HB258606 7.004 5.613 17.894 -1.4239 -0.3233 3.4907 208HSD ND158607 7.273 5.769 17.952 -0.2748 0.1123 0.3520 208HSD HD158608 7.267 5.786 18.050 -2.4384 -1.7861 0.6222 208HSD CG58609 7.224 5.662 17.886 -0.4732 -0.3724 -0.5624 208HSD CE158610 7.376 5.820 17.879 -0.4172 -0.0089 -0.7233 208HSD HE158611 7.438 5.908 17.895 0.3427 -0.4963 -0.9572 208HSD NE258612 7.395 5.760 17.767 0.8056 -0.1969 0.2212 208HSD CD258613 7.301 5.651 17.772 0.0916 -0.2206 -0.2514 208HSD HD258614 7.300 5.569 17.701 0.3886 -1.2264 0.8677 208HSD C58615 7.039 5.360 18.058 -0.2723 -0.1787 0.0635 208HSD O58616 7.095 5.331 18.162 0.2544 0.2618 -0.0071 209LEU N58617 6.907 5.330 18.031 0.4995 0.3461 -0.8383 209LEU HN58618 6.874 5.360 17.942 1.5134 1.7135 -0.7817 209LEU CA58619 6.818 5.266 18.127 -0.4125 0.2427 -0.1705 209LEU HA58620 6.810 5.338 18.208 -1.2938 -0.3822 0.3166 209LEU CB58621 6.683 5.214 18.059 -0.3261 0.2445 -0.1261 209LEU HB158622 6.615 5.168 18.134 1.1964 -0.8835 0.6160 209LEU HB258623 6.717 5.140 17.983 1.4691 -1.1253 1.8919 209LEU CG58624 6.595 5.330 18.002 -0.1894 -0.1512 0.0241 209LEU HG58625 6.656 5.392 17.932 1.9136 -0.1088 1.7715 209LEU CD158626 6.485 5.273 17.918 -0.3765 0.2223 0.8918 209LEU HD1158627 6.429 5.352 17.863 -0.4217 0.2705 1.0095 209LEU HD1258628 6.413 5.219 17.983 0.1221 0.7607 1.9093 209LEU HD1358629 6.526 5.201 17.844 0.0871 -0.3742 1.7071 209LEU CD258630 6.543 5.428 18.118 -1.0141 0.3669 0.3582 209LEU HD2158631 6.498 5.368 18.201 0.8581 -1.8460 -0.1495 209LEU HD2258632 6.455 5.485 18.081 -1.7189 -1.7150 -1.3675 209LEU HD2358633 6.632 5.484 18.153 0.3875 -0.3206 -1.9124 209LEU C58634 6.881 5.142 18.195 0.2435 -0.0452 -0.2768 209LEU O58635 6.862 5.120 18.318 0.0764 -0.2590 -0.0019 210ALA N58636 6.961 5.059 18.128 -0.1933 0.2729 0.6538 210ALA HN58637 6.966 5.077 18.030 0.5238 -1.9790 0.2113 210ALA CA58638 7.025 4.932 18.172 -0.1223 -0.2182 0.1916 210ALA HA58639 6.967 4.909 18.259 -1.4682 0.7119 -0.4251 210ALA CB58640 7.014 4.838 18.050 0.5006 -0.0822 0.5572 210ALA HB158641 7.031 4.735 18.088 1.4318 -0.0425 0.2527 210ALA HB258642 7.083 4.861 17.966 -1.3284 -1.7818 -1.5421 210ALA HB358643 6.911 4.845 18.008 0.6132 -0.6537 0.1787 210ALA C58644 7.173 4.940 18.205 -1.3387 -0.8018 0.1491 210ALA O58645 7.229 4.850 18.266 -0.3918 -0.4254 -0.5608 211THR N58646 7.242 5.052 18.185 0.1356 -0.2481 -0.2556 211THR HN58647 7.186 5.122 18.140 1.5919 -0.7888 -3.1441 211THR CA58648 7.389 5.065 18.183 0.1564 0.3186 -0.0521 211THR HA58649 7.421 4.967 18.215 -2.0538 -1.0734 -1.7940 211THR CB58650 7.449 5.088 18.045 0.0280 0.1992 0.6692 211THR HB58651 7.420 5.186 18.001 -0.0173 -0.6121 -1.2325 211THR OG158652 7.395 4.991 17.955 0.0288 -0.3733 -0.6054 211THR HG158653 7.320 5.039 17.920 -0.1210 -0.3756 -0.2850 211THR CG258654 7.601 5.056 18.045 0.4420 0.3360 -0.1170 211THR HG2158655 7.610 4.946 18.062 0.2444 0.0199 -1.8375 211THR HG2258656 7.647 5.103 18.134 1.0484 -2.3613 1.1044 211THR HG2358657 7.636 5.089 17.945 0.4449 2.1526 0.4589 211THR C58658 7.430 5.163 18.285 0.2676 -0.0793 -0.3634 211THR O58659 7.541 5.182 18.327 0.1562 0.2008 0.2179 212ILE N58660 7.326 5.234 18.343 0.0630 0.1620 0.4756 212ILE HN58661 7.233 5.225 18.310 -0.0113 -0.4117 0.8209 212ILE CA58662 7.340 5.322 18.461 -0.2328 0.1012 -0.6097 212ILE HA58663 7.425 5.386 18.440 -0.3235 0.5588 0.3560 212ILE CB58664 7.217 5.415 18.470 0.3301 -1.2773 -0.2729 212ILE HB58665 7.120 5.360 18.463 -0.6519 0.2616 0.7126 212ILE CG258666 7.221 5.494 18.607 0.2053 0.5239 0.0360 212ILE HG2158667 7.316 5.551 18.614 0.4491 0.1806 -0.4707 212ILE HG2258668 7.205 5.442 18.704 2.1855 0.6202 0.4649 212ILE HG2358669 7.139 5.569 18.610 -0.9020 -0.6695 0.3840 212ILE CG158670 7.233 5.518 18.357 -0.6008 0.4105 -0.4025 212ILE HG1158671 7.256 5.468 18.260 1.7442 -2.2874 1.3801 212ILE HG1258672 7.321 5.583 18.371 -0.1112 -0.5587 1.2242 212ILE CD58673 7.112 5.610 18.326 -0.1245 -0.1173 -0.1122 212ILE HD158674 7.021 5.550 18.303 -1.3795 0.8610 2.0264 212ILE HD258675 7.139 5.673 18.238 1.1469 0.4821 0.6797 212ILE HD358676 7.090 5.677 18.412 0.4196 -1.8649 1.4682 212ILE C58677 7.381 5.257 18.596 0.6430 -0.0815 -0.0657 212ILE O58678 7.465 5.311 18.664 -0.1786 -0.3306 -0.2196 213PRO N58679 7.324 5.143 18.644 0.0394 -0.3200 -0.0606 213PRO CD58680 7.234 5.057 18.575 0.1276 -0.5281 0.9062 213PRO HD158681 7.283 5.010 18.487 -0.0047 2.5151 -0.9383 213PRO HD258682 7.146 5.112 18.535 0.5854 -1.1515 -1.0639 213PRO CA58683 7.363 5.091 18.774 0.2653 -1.1557 -0.4010 213PRO HA58684 7.381 5.177 18.837 0.0408 -0.4671 -1.2614 213PRO CB58685 7.239 5.000 18.809 -0.0766 0.2490 0.5441 213PRO HB158686 7.155 5.060 18.851 -0.4150 0.6966 -0.7273 213PRO HB258687 7.257 4.908 18.868 -2.7590 -1.7323 -1.4780 213PRO CG58688 7.196 4.949 18.671 0.7786 -0.5115 0.6075 213PRO HG158689 7.265 4.866 18.645 0.2941 -1.1193 1.2032 213PRO HG258690 7.090 4.917 18.669 0.8468 -0.7253 0.4052 213PRO C58691 7.499 5.017 18.778 -0.5717 0.1111 0.2173 213PRO O58692 7.535 4.955 18.880 0.6617 -0.6491 0.0391 214ILE N58693 7.579 5.030 18.670 -0.5756 0.0142 -0.5408 214ILE HN58694 7.556 5.081 18.588 -0.6090 1.0609 0.0973 214ILE CA58695 7.714 4.970 18.657 0.0140 -0.4615 -0.3582 214ILE HA58696 7.733 4.914 18.747 0.6253 -1.5272 -1.1137 214ILE CB58697 7.725 4.865 18.540 -0.2694 0.0107 0.2196 214ILE HB58698 7.706 4.922 18.446 0.4340 -0.1774 -0.0503 214ILE CG258699 7.867 4.802 18.528 -0.3786 -0.4138 0.2059 214ILE HG2158700 7.953 4.870 18.507 0.2525 -1.1098 0.4743 214ILE HG2258701 7.869 4.729 18.444 2.6950 -3.1391 2.3635 214ILE HG2358702 7.883 4.735 18.615 1.2520 -0.3071 0.0253 214ILE CG158703 7.611 4.754 18.548 0.1743 0.2810 0.1087 214ILE HG1158704 7.520 4.792 18.599 1.6327 2.7042 1.0756 214ILE HG1258705 7.654 4.673 18.611 -0.9744 -1.5806 -1.3912 214ILE CD58706 7.575 4.691 18.417 -0.0224 -0.5656 -0.4417 214ILE HD158707 7.499 4.611 18.431 0.1469 -0.9602 -1.6907 214ILE HD258708 7.659 4.635 18.371 0.3058 -1.5011 1.2504 214ILE HD358709 7.541 4.762 18.338 -1.0799 1.9162 2.0762 214ILE C58710 7.824 5.076 18.645 0.7303 0.4691 0.2214 214ILE O58711 7.905 5.091 18.738 0.7621 -0.3650 -0.4498 215THR N58712 7.812 5.156 18.534 -0.1357 0.0981 0.5753 215THR HN58713 7.744 5.145 18.463 -1.7433 -1.7985 2.3003 215THR CA58714 7.908 5.265 18.510 0.2289 -0.1246 -0.3956 215THR HA58715 7.980 5.261 18.591 -1.7674 -2.1377 1.4162 215THR CB58716 7.984 5.242 18.374 -0.0958 -0.0370 -0.3660 215THR HB58717 8.013 5.337 18.323 1.5636 -0.1835 0.2199 215THR OG158718 7.895 5.172 18.290 0.2672 -0.5702 -0.2643 215THR HG158719 7.919 5.213 18.206 1.8631 0.2866 0.5684 215THR CG258720 8.105 5.159 18.401 -0.0621 0.4356 1.4683 215THR HG2158721 8.087 5.053 18.430 0.9946 0.7558 3.4787 215THR HG2258722 8.181 5.212 18.462 -0.3864 -1.7071 3.9023 215THR HG2358723 8.159 5.154 18.303 -0.8423 2.3775 0.8930 215THR C58724 7.851 5.401 18.494 -0.1651 -0.7377 0.4814 215THR O58725 7.917 5.503 18.488 -0.0585 0.0125 0.1640 216GLY N58726 7.716 5.402 18.485 -0.2083 -0.7439 -0.0401 216GLY HN58727 7.660 5.319 18.480 -1.3884 0.0601 -3.5681 216GLY CA58728 7.648 5.533 18.476 -1.0521 0.0390 -1.0400 216GLY HA158729 7.701 5.605 18.537 -0.6197 -2.3697 1.6309 216GLY HA258730 7.543 5.534 18.501 -1.7285 2.0913 -3.4622 216GLY C58731 7.632 5.581 18.334 0.7079 -0.1794 0.4421 216GLY O58732 7.584 5.689 18.303 0.8038 0.3874 0.5364 217THR N58733 7.674 5.492 18.239 -0.4448 -0.4162 -0.2474 217THR HN58734 7.719 5.412 18.278 1.2310 0.9391 0.7743 217THR CA58735 7.672 5.505 18.086 -0.2565 0.3453 -0.2226 217THR HA58736 7.709 5.407 18.057 -2.3447 -0.6680 0.3118 217THR CB58737 7.523 5.502 18.032 0.0183 -0.1166 -0.0891 217THR HB58738 7.474 5.599 18.052 -0.9972 -0.7430 0.5079 217THR OG158739 7.448 5.413 18.102 0.1009 -0.5244 1.1085 217THR HG158740 7.475 5.418 18.194 0.5717 -1.3009 1.0208 217THR CG258741 7.525 5.450 17.891 -0.4569 -0.6133 0.1339 217THR HG2158742 7.419 5.435 17.860 -0.5920 1.6155 -0.6489 217THR HG2258743 7.586 5.357 17.881 1.4329 0.7271 -1.8128 217THR HG2358744 7.570 5.527 17.825 -0.9643 -0.6072 -0.2088 217THR C58745 7.759 5.611 18.030 -0.4096 -0.2070 0.1655 217THR O58746 7.715 5.727 18.024 -0.0697 0.1845 -0.2966 218GLY N58747 7.877 5.586 17.991 0.2539 0.4107 1.1658 218GLY HN58748 7.917 5.495 17.992 0.7717 0.6346 0.8900 218GLY CA58749 7.958 5.675 17.904 0.0930 0.5505 -0.4190 218GLY HA158750 8.061 5.647 17.915 0.4274 2.1607 1.0143 218GLY HA258751 7.939 5.778 17.930 0.4818 0.3976 0.4952 218GLY C58752 7.917 5.669 17.760 -0.1385 -0.2242 -0.1346 218GLY O58753 7.869 5.772 17.708 -1.0198 -0.1845 0.0480 219ILE N58754 7.946 5.550 17.696 0.4768 0.2466 0.2049 219ILE HN58755 7.963 5.471 17.755 1.2119 0.6959 0.6058 219ILE CA58756 7.917 5.515 17.551 0.0958 -0.6567 0.9127 219ILE HA58757 7.993 5.438 17.544 -1.2295 -1.8656 -2.3383 219ILE CB58758 7.779 5.456 17.514 0.5107 -0.2313 -0.2359 219ILE HB58759 7.773 5.417 17.411 1.4407 -2.0136 0.3371 219ILE CG258760 7.766 5.328 17.604 0.0057 -0.3149 -0.0988 219ILE HG2158761 7.864 5.277 17.600 -0.8181 -1.9076 -1.0074 219ILE HG2258762 7.682 5.261 17.576 -0.1149 -0.9778 1.6932 219ILE HG2358763 7.750 5.369 17.706 -1.1634 1.8285 -1.0635 219ILE CG158764 7.671 5.567 17.548 -0.6437 -0.0497 0.0669 219ILE HG1158765 7.712 5.659 17.504 -0.2152 -1.5630 -2.9384 219ILE HG1258766 7.671 5.578 17.659 0.6390 -0.4143 0.1184 219ILE CD58767 7.525 5.544 17.503 -0.1078 0.2636 0.6841 219ILE HD158768 7.458 5.611 17.560 -0.8652 0.2175 -0.1375 219ILE HD258769 7.478 5.445 17.525 -2.0065 1.1766 0.8575 219ILE HD358770 7.517 5.564 17.395 0.4081 2.1435 0.9596 219ILE C58771 7.953 5.621 17.441 -0.1239 -0.1627 -0.1558 219ILE O58772 7.920 5.611 17.319 0.2562 -0.7331 -0.7571 220ASN N58773 8.045 5.707 17.489 0.2756 -0.6363 -0.5324 220ASN HN58774 8.074 5.709 17.585 3.2366 -0.0222 -1.3300 220ASN CA58775 8.083 5.820 17.403 -0.2269 -1.0295 -0.2095 220ASN HA58776 8.101 5.781 17.304 -2.4057 -0.1488 -0.9903 220ASN CB58777 7.960 5.918 17.392 -0.5189 -1.0666 0.2117 220ASN HB158778 7.936 5.949 17.496 0.0382 1.8412 -0.4381 220ASN HB258779 7.865 5.869 17.360 -0.8002 0.0186 -0.7126 220ASN CG58780 7.985 6.046 17.309 0.2395 -0.7800 0.1553 220ASN OD158781 8.089 6.107 17.310 -0.1717 0.1625 0.2023 220ASN ND258782 7.882 6.098 17.235 0.0557 -0.1433 -0.2560 220ASN HD2158783 7.899 6.179 17.179 1.7227 -0.2433 0.0444 220ASN HD2258784 7.793 6.057 17.254 -0.3470 1.5039 1.6810 220ASN C58785 8.207 5.886 17.468 -0.3237 -0.0524 -0.0018 220ASN O58786 8.196 5.948 17.579 -0.1642 -0.2261 -0.2887 221PRO N58787 8.326 5.877 17.404 0.1368 -0.4506 -0.2086 221PRO CD58788 8.351 5.762 17.320 -0.2351 0.2691 0.2164 221PRO HD158789 8.345 5.794 17.214 1.6858 -0.3148 -0.1163 221PRO HD258790 8.285 5.674 17.339 0.0319 0.2942 1.3310 221PRO CA58791 8.444 5.919 17.478 0.4084 0.8704 -0.1269 221PRO HA58792 8.448 5.878 17.578 -0.7730 0.6880 -0.1466 221PRO CB58793 8.562 5.865 17.393 0.3274 -0.1332 0.4213 221PRO HB158794 8.649 5.873 17.461 -0.5895 0.4132 1.5869 221PRO HB258795 8.572 5.920 17.297 0.7794 1.7211 1.4806 221PRO CG58796 8.496 5.728 17.357 -0.2409 -0.2214 0.9281 221PRO HG158797 8.556 5.671 17.283 -0.8905 0.6774 -0.3257 221PRO HG258798 8.492 5.663 17.447 1.6197 -1.5527 0.1095 221PRO C58799 8.455 6.066 17.497 -0.4557 -0.0498 0.2540 221PRO O58800 8.514 6.112 17.598 -0.1503 0.3761 -0.6835 222ALA N58801 8.406 6.148 17.404 0.6240 -0.0389 0.8627 222ALA HN58802 8.350 6.113 17.329 0.2907 2.0710 0.0555 222ALA CA58803 8.405 6.290 17.420 -0.0448 -0.5749 0.1410 222ALA HA58804 8.509 6.313 17.437 -0.7706 3.3089 0.1529 222ALA CB58805 8.363 6.370 17.294 0.1696 0.4853 0.3170 222ALA HB158806 8.255 6.346 17.277 -0.7699 3.4427 1.5433 222ALA HB258807 8.429 6.341 17.210 0.9307 3.3277 -0.1606 222ALA HB358808 8.377 6.479 17.306 0.1235 0.6288 -0.8348 222ALA C58809 8.327 6.345 17.541 -0.2833 -0.0096 -0.9316 222ALA O58810 8.379 6.427 17.615 0.1413 0.2647 -0.0463 223ARG N58811 8.210 6.289 17.573 0.6769 0.2582 -0.4336 223ARG HN58812 8.171 6.224 17.508 -0.2239 0.8905 -0.5357 223ARG CA58813 8.124 6.306 17.690 -0.2921 -0.2500 0.4820 223ARG HA58814 8.082 6.405 17.678 0.0343 -0.4258 -3.4970 223ARG CB58815 8.003 6.207 17.694 -0.1544 0.8149 -0.0740 223ARG HB158816 8.051 6.107 17.694 1.1443 1.3761 -2.2225 223ARG HB258817 7.957 6.213 17.593 -0.1960 -2.1159 -0.3135 223ARG CG58818 7.915 6.212 17.812 0.2973 0.3089 0.5933 223ARG HG158819 7.810 6.237 17.783 1.4821 0.9722 -3.8113 223ARG HG258820 7.943 6.296 17.879 -2.0925 3.1936 -1.7043 223ARG CD58821 7.912 6.082 17.885 -0.3177 0.1342 -0.2334 223ARG HD158822 8.013 6.045 17.912 -0.2264 -1.0191 -1.9625 223ARG HD258823 7.871 6.000 17.822 -0.8548 -1.2323 1.7850 223ARG NE58824 7.819 6.086 18.003 0.6493 0.5704 -0.1270 223ARG HE58825 7.732 6.037 18.007 2.1115 -2.2697 -0.3908 223ARG CZ58826 7.847 6.149 18.113 -1.1491 0.9460 -0.2520 223ARG NH158827 7.962 6.215 18.130 0.1028 0.3447 -0.3447 223ARG HH1158828 8.028 6.207 18.056 -1.2936 -1.3816 -1.5154 223ARG HH1258829 7.983 6.240 18.224 0.8876 1.3610 -0.7801 223ARG NH258830 7.758 6.157 18.210 0.6264 -0.3934 -0.0608 223ARG HH2158831 7.684 6.091 18.201 -0.0656 0.5707 -1.7612 223ARG HH2258832 7.767 6.203 18.299 1.1861 -0.1258 -0.2509 223ARG C58833 8.201 6.298 17.815 -0.1469 0.3630 -1.1782 223ARG O58834 8.206 6.389 17.892 0.1788 -0.6750 0.3530 224SER N58835 8.269 6.181 17.831 -0.0616 -0.1896 0.0527 224SER HN58836 8.274 6.129 17.747 -1.6184 0.0825 -0.2461 224SER CA58837 8.333 6.148 17.959 0.3071 -0.1959 -0.7554 224SER HA58838 8.270 6.185 18.038 3.3734 2.0392 0.8573 224SER CB58839 8.363 5.993 17.962 0.4029 -0.1196 0.0153 224SER HB158840 8.412 5.959 18.055 -1.1863 1.3810 1.4691 224SER HB258841 8.435 5.973 17.879 -0.3098 -0.6758 -0.4805 224SER OG58842 8.253 5.910 17.942 -0.0924 0.5859 0.0784 224SER HG158843 8.210 5.896 18.027 -2.0624 1.2274 -0.7559 224SER C58844 8.468 6.215 17.972 0.1282 0.4660 -0.5441 224SER O58845 8.510 6.246 18.082 -0.2373 0.2499 -0.2003 225PHE N58846 8.534 6.251 17.863 0.1873 0.0872 0.8631 225PHE HN58847 8.501 6.225 17.772 2.0440 -2.2765 0.7894 225PHE CA58848 8.649 6.335 17.857 1.0608 -0.2670 0.6270 225PHE HA58849 8.725 6.298 17.924 1.8628 0.5361 0.1839 225PHE CB58850 8.716 6.335 17.708 -0.5455 -0.6216 -0.3610 225PHE HB158851 8.640 6.364 17.632 -0.4089 -1.8645 -0.9951 225PHE HB258852 8.756 6.232 17.696 -0.1309 -0.4570 -0.4110 225PHE CG58853 8.835 6.438 17.708 0.1199 0.5662 0.0464 225PHE CD158854 8.950 6.427 17.788 0.7195 0.3390 -0.8648 225PHE HD158855 8.951 6.337 17.847 -2.1970 0.6640 -0.1390 225PHE CE158856 9.053 6.523 17.776 0.5669 -0.6999 0.0886 225PHE HE158857 9.136 6.517 17.844 0.5984 -0.7506 0.0458 225PHE CZ58858 9.045 6.627 17.690 -0.6888 -0.3100 0.2869 225PHE HZ58859 9.129 6.695 17.689 1.9357 -3.2781 1.0453 225PHE CD258860 8.842 6.539 17.608 0.0822 -0.1341 0.0276 225PHE HD258861 8.755 6.542 17.544 1.3109 -2.0721 -1.8580 225PHE CE258862 8.939 6.640 17.607 -0.0557 -0.5036 0.2224 225PHE HE258863 8.939 6.719 17.534 0.4791 -1.0599 -0.4023 225PHE C58864 8.617 6.478 17.897 -0.5052 0.5418 -1.0264 225PHE O58865 8.679 6.526 17.994 -0.5700 -0.3545 0.0923 226GLY N58866 8.516 6.543 17.837 0.1748 0.2918 0.4713 226GLY HN58867 8.460 6.509 17.762 -1.0102 3.4296 -0.2188 226GLY CA58868 8.477 6.679 17.870 -0.6597 -0.1598 -0.5304 226GLY HA158869 8.403 6.709 17.798 1.6556 -0.8889 -3.4093 226GLY HA258870 8.564 6.743 17.864 0.9971 -2.4263 -2.6024 226GLY C58871 8.430 6.695 18.016 -0.5127 0.5203 0.2895 226GLY O58872 8.454 6.804 18.079 0.2570 0.0906 0.1852 227ALA N58873 8.368 6.588 18.071 0.1557 0.8419 -0.6437 227ALA HN58874 8.350 6.503 18.021 -2.2829 0.5751 0.5315 227ALA CA58875 8.326 6.582 18.213 -0.6686 -0.5694 -0.4677 227ALA HA58876 8.267 6.670 18.228 -0.4257 -0.6264 0.9649 227ALA CB58877 8.259 6.447 18.231 0.2571 -0.7668 1.0524 227ALA HB158878 8.313 6.371 18.171 -1.0155 0.1661 -1.4460 227ALA HB258879 8.160 6.445 18.180 0.8038 -2.3568 -0.0277 227ALA HB358880 8.251 6.416 18.337 0.1852 1.9296 1.9031 227ALA C58881 8.444 6.591 18.309 0.0132 0.2617 0.1014 227ALA O58882 8.454 6.658 18.412 0.2514 -0.1267 0.0192 228ALA N58883 8.552 6.515 18.273 -0.4005 -0.5210 0.2398 228ALA HN58884 8.541 6.462 18.189 -1.5137 0.2920 -0.1548 228ALA CA58885 8.675 6.481 18.349 0.1167 -0.1851 0.3464 228ALA HA58886 8.638 6.452 18.446 1.3617 -1.1993 0.5357 228ALA CB58887 8.757 6.371 18.281 -0.2398 -0.2710 -0.3620 228ALA HB158888 8.846 6.355 18.345 -0.7843 1.6246 0.9535 228ALA HB258889 8.788 6.390 18.176 1.0397 -0.6899 -0.0805 228ALA HB358890 8.702 6.275 18.285 -1.2768 0.0726 -3.5783 228ALA C58891 8.766 6.604 18.363 0.3041 0.7638 0.2122 228ALA O58892 8.809 6.639 18.472 -0.0645 -0.1327 0.4849 229VAL N58893 8.785 6.670 18.251 -0.0791 -0.0628 0.9814 229VAL HN58894 8.757 6.621 18.169 0.7681 -1.4043 1.4615 229VAL CA58895 8.852 6.796 18.227 -0.4260 0.4229 0.0316 229VAL HA58896 8.956 6.780 18.252 0.4583 2.9925 -1.6395 229VAL CB58897 8.856 6.826 18.081 -0.9556 -0.0039 0.4895 229VAL HB58898 8.752 6.812 18.043 -0.7136 -1.6620 0.3691 229VAL CG158899 8.887 6.985 18.053 0.4396 0.8957 -0.8875 229VAL HG1158900 8.926 6.995 17.950 -0.4387 -1.2685 -1.4846 229VAL HG1258901 8.948 7.038 18.130 -1.0752 -0.1577 1.1508 229VAL HG1358902 8.791 7.040 18.054 0.7440 1.4311 -0.9164 229VAL CG258903 8.957 6.733 18.018 -0.4205 -0.6957 0.0534 229VAL HG2158904 9.062 6.751 18.050 0.0916 0.1502 -1.9314 229VAL HG2258905 8.956 6.762 17.911 -1.0539 0.3806 0.3348 229VAL HG2358906 8.932 6.625 18.032 0.0345 -0.5659 2.0831 229VAL C58907 8.799 6.913 18.308 -0.1195 -0.2574 -0.2532 229VAL O58908 8.869 6.991 18.369 0.7502 0.0391 -0.6717 230ILE N58909 8.670 6.929 18.321 0.2699 0.1977 0.0447 230ILE HN58910 8.611 6.867 18.269 1.2518 -0.6888 -0.0311 230ILE CA58911 8.601 7.049 18.375 0.7052 -0.2262 -0.0380 230ILE HA58912 8.671 7.131 18.374 -0.1641 0.5341 -0.1237 230ILE CB58913 8.478 7.083 18.285 0.1221 -0.2547 0.4407 230ILE HB58914 8.426 6.986 18.271 0.9819 -1.0862 2.5323 230ILE CG258915 8.379 7.171 18.360 -0.2721 -0.2175 -0.0352 230ILE HG2158916 8.292 7.205 18.300 -1.7074 -1.1461 1.4426 230ILE HG2258917 8.440 7.258 18.393 0.5843 -0.8765 0.1599 230ILE HG2358918 8.351 7.112 18.450 0.7280 -0.4184 0.1574 230ILE CG158919 8.523 7.141 18.150 0.2640 -0.1502 0.9009 230ILE HG1158920 8.431 7.174 18.096 -0.0938 -1.3130 0.7604 230ILE HG1258921 8.566 7.065 18.082 2.0564 1.0313 0.6688 230ILE CD58922 8.612 7.264 18.163 0.7176 -0.4270 -0.8400 230ILE HD158923 8.568 7.338 18.232 3.0688 0.1683 0.1308 230ILE HD258924 8.635 7.311 18.065 1.3575 1.2102 0.0702 230ILE HD358925 8.711 7.231 18.203 0.9390 -1.0994 -1.8956 230ILE C58926 8.568 7.024 18.520 -0.5757 0.1895 0.2760 230ILE O58927 8.551 7.115 18.600 -0.2259 0.1644 0.0690 231ILE N58928 8.563 6.894 18.573 0.3688 -0.5517 0.1981 231ILE HN58929 8.562 6.823 18.504 -1.1392 0.3423 -0.7455 231ILE CA58930 8.553 6.867 18.720 0.6654 -0.3512 0.3936 231ILE HA58931 8.514 6.954 18.770 -1.0025 -0.8338 -0.0176 231ILE CB58932 8.462 6.750 18.743 0.5685 -0.0774 -0.6512 231ILE HB58933 8.370 6.762 18.682 -0.1097 0.6767 0.4693 231ILE CG258934 8.526 6.618 18.703 0.4473 0.8273 0.0351 231ILE HG2158935 8.576 6.620 18.604 -0.1773 -0.3907 -0.3241 231ILE HG2258936 8.452 6.538 18.682 -1.2039 2.8177 -2.3996 231ILE HG2358937 8.599 6.586 18.780 1.8272 0.1264 -1.5042 231ILE CG158938 8.421 6.733 18.889 -0.5218 0.3338 -0.5909 231ILE HG1158939 8.519 6.711 18.936 0.0009 -0.6878 -2.1023 231ILE HG1258940 8.359 6.643 18.909 -0.5784 0.8224 1.8334 231ILE CD58941 8.346 6.850 18.965 -0.1473 -0.3175 0.3688 231ILE HD158942 8.321 6.824 19.070 3.2194 -0.9354 1.1502 231ILE HD258943 8.244 6.871 18.928 -1.0495 -2.0534 1.7061 231ILE HD358944 8.402 6.946 18.964 0.6131 -0.7201 -2.0943 231ILE C58945 8.689 6.860 18.773 -0.6940 0.1657 -0.1213 231ILE O58946 8.721 6.919 18.878 0.2913 0.4069 0.2923 232ASN N58947 8.776 6.793 18.691 -0.8528 0.0270 0.0594 232ASN HN58948 8.742 6.759 18.603 -1.1392 -0.2249 0.2664 232ASN CA58949 8.919 6.783 18.718 -0.1471 -0.5302 -0.1659 232ASN HA58950 8.959 6.722 18.638 0.3592 -1.7687 1.0056 232ASN CB58951 9.008 6.913 18.717 -0.3719 0.2857 -0.4313 232ASN HB158952 8.988 6.973 18.809 0.9668 -0.6754 0.5339 232ASN HB258953 8.978 6.977 18.632 -0.0309 -1.9568 -2.3634 232ASN CG58954 9.162 6.890 18.681 -0.0237 0.3914 0.1982 232ASN OD158955 9.211 6.785 18.633 -0.3653 -0.3732 -0.1153 232ASN ND258956 9.246 6.990 18.711 -0.0062 -0.1463 -0.4891 232ASN HD2158957 9.344 6.977 18.696 0.5634 3.3679 -0.7770 232ASN HD2258958 9.209 7.069 18.761 -0.0416 -0.0289 -0.6999 232ASN C58959 8.943 6.704 18.843 -0.1355 0.3062 0.4689 232ASN O58960 9.043 6.723 18.913 -0.4828 -1.1561 -0.6213 233ASP N58961 8.869 6.595 18.866 -0.6251 0.4575 0.2907 233ASP HN58962 8.806 6.571 18.792 1.5540 2.8399 -2.5613 233ASP CA58963 8.880 6.513 18.987 0.3757 -0.0553 -0.0838 233ASP HA58964 8.947 6.563 19.055 0.1768 -1.5182 1.2608 233ASP CB58965 8.739 6.512 19.053 0.3408 0.5115 -0.3475 233ASP HB158966 8.677 6.438 18.999 1.2350 -1.3676 1.0929 233ASP HB258967 8.688 6.611 19.053 1.9663 1.4379 -2.1682 233ASP CG58968 8.734 6.473 19.198 0.5763 -1.0050 -0.0333 233ASP OD158969 8.623 6.474 19.258 0.2349 -1.0464 1.0405 233ASP OD258970 8.838 6.447 19.258 -0.4140 -0.1768 0.4645 233ASP C58971 8.932 6.369 18.958 0.2268 -0.2008 0.5735 233ASP O58972 8.906 6.300 18.861 0.7137 -0.0021 -0.2186 234LYS N58973 9.012 6.319 19.050 0.5557 -0.1182 -0.5387 234LYS HN58974 9.031 6.379 19.127 1.1209 -2.0625 0.9227 234LYS CA58975 9.091 6.198 19.048 0.4549 0.3282 0.8028 234LYS HA58976 9.157 6.191 18.962 0.0786 -4.4837 0.6401 234LYS CB58977 9.185 6.206 19.167 0.3248 0.2392 0.7046 234LYS HB158978 9.114 6.214 19.252 0.6296 2.1953 0.8344 234LYS HB258979 9.250 6.297 19.168 0.9686 -0.1619 -0.8478 234LYS CG58980 9.264 6.071 19.188 -0.4725 -0.5912 0.1429 234LYS HG158981 9.204 5.980 19.210 -0.1620 -0.8579 -0.0847 234LYS HG258982 9.332 6.097 19.271 1.0568 1.0218 -1.5117 234LYS CD58983 9.374 6.047 19.082 0.7308 0.5280 0.7483 234LYS HD158984 9.418 6.145 19.056 -0.1459 0.5221 -0.8609 234LYS HD258985 9.324 6.008 18.991 0.5416 0.2769 0.9567 234LYS CE58986 9.495 5.953 19.126 0.6531 -0.3201 -0.3818 234LYS HE158987 9.561 5.984 19.210 -1.2874 1.1664 0.6716 234LYS HE258988 9.564 5.936 19.040 0.0447 0.7248 -1.1066 234LYS NZ58989 9.431 5.819 19.161 -0.1439 -0.1348 -0.1482 234LYS HZ158990 9.496 5.740 19.180 -0.4309 -0.4035 -0.2852 234LYS HZ258991 9.363 5.783 19.091 -0.1721 0.2598 -0.3312 234LYS HZ358992 9.382 5.824 19.253 -1.1168 -2.1276 -0.5216 234LYS C58993 9.016 6.067 19.023 -0.6774 -0.1785 0.7853 234LYS O58994 9.053 5.981 18.939 -0.0114 -0.1727 -0.3689 235LYS N58995 8.891 6.057 19.082 -0.2613 0.2941 -0.3387 235LYS HN58996 8.852 6.133 19.132 0.6250 1.0918 -0.8378 235LYS CA58997 8.812 5.943 19.049 0.0378 0.2935 0.4331 235LYS HA58998 8.865 5.849 19.057 -1.9530 -1.1913 -2.2051 235LYS CB58999 8.690 5.929 19.151 -0.5154 0.0617 -0.2574 235LYS HB159000 8.615 6.011 19.149 0.8241 1.3518 0.1613 235LYS HB259001 8.740 5.924 19.251 -1.5755 -0.8153 0.2446 235LYS CG59002 8.601 5.807 19.122 -0.3164 -0.1399 0.1219 235LYS HG159003 8.547 5.830 19.027 1.5561 1.3170 -0.6377 235LYS HG259004 8.537 5.790 19.211 1.0805 -0.4397 1.0899 235LYS CD59005 8.683 5.674 19.106 -0.5782 -0.4756 0.4767 235LYS HD159006 8.771 5.672 19.174 -1.2994 1.0963 1.5263 235LYS HD259007 8.727 5.672 19.004 -0.2929 0.7953 0.5571 235LYS CE59008 8.596 5.550 19.121 -1.0571 0.4623 0.1270 235LYS HE159009 8.519 5.561 19.041 0.5083 -0.5294 -1.6021 235LYS HE259010 8.550 5.541 19.221 0.4603 -1.9898 0.6735 235LYS NZ59011 8.680 5.432 19.084 0.4779 -0.3818 0.2470 235LYS HZ159012 8.691 5.421 18.981 -0.7201 0.1025 0.0514 235LYS HZ259013 8.642 5.345 19.124 0.3304 -1.0708 -1.3013 235LYS HZ359014 8.779 5.448 19.114 0.3701 2.4994 -0.5428 235LYS C59015 8.767 5.936 18.898 -0.1201 0.5205 -0.7789 235LYS O59016 8.774 5.832 18.834 -0.3346 0.8329 0.5537 236ALA N59017 8.731 6.052 18.842 0.4797 0.2373 0.9192 236ALA HN59018 8.732 6.136 18.896 -1.0228 2.5011 -2.2527 236ALA CA59019 8.704 6.065 18.699 0.5092 -0.4050 0.3412 236ALA HA59020 8.630 5.993 18.671 -1.1224 1.0831 0.6433 236ALA CB59021 8.645 6.208 18.680 -1.1361 -1.3019 -0.1472 236ALA HB159022 8.616 6.222 18.574 3.4996 0.8216 -1.4150 236ALA HB259023 8.725 6.285 18.694 -1.5973 0.0584 -3.8362 236ALA HB359024 8.567 6.227 18.757 -0.6412 0.1973 0.0110 236ALA C59025 8.817 6.030 18.607 -0.0490 -0.2227 -0.1112 236ALA O59026 8.788 6.006 18.490 0.1309 0.0184 -0.5349 237TRP N59027 8.944 6.036 18.657 -0.2489 0.0313 -0.0515 237TRP HN59028 8.959 6.074 18.748 1.5819 0.2145 -0.4076 237TRP CA59029 9.065 6.006 18.584 0.2062 0.7384 -0.4535 237TRP HA59030 9.043 6.023 18.479 -1.9188 -0.9155 -0.3422 237TRP CB59031 9.180 6.094 18.633 -0.4252 0.2018 -0.6559 237TRP HB159032 9.278 6.056 18.597 -1.1115 -2.1205 -0.2296 237TRP HB259033 9.176 6.082 18.743 -1.0101 2.9074 -0.3136 237TRP CG59034 9.165 6.242 18.609 0.3455 -0.1299 -0.1860 237TRP CD159035 9.194 6.351 18.690 -0.1808 -0.1450 0.1362 237TRP HD159036 9.235 6.342 18.789 0.3174 1.1412 0.0645 237TRP NE159037 9.183 6.470 18.622 -0.4784 -0.6099 0.4390 237TRP HE159038 9.196 6.566 18.636 -3.4180 0.0704 -0.7540 237TRP CE259039 9.149 6.447 18.490 -0.1169 0.2948 -0.8438 237TRP CD259040 9.147 6.307 18.480 -0.3565 -0.2941 0.4373 237TRP CE359041 9.125 6.259 18.348 0.5322 -0.2434 -0.2376 237TRP HE359042 9.127 6.152 18.342 1.4004 -0.4264 2.3327 237TRP CZ359043 9.103 6.345 18.242 -0.4003 -0.5134 -0.9224 237TRP HZ359044 9.088 6.297 18.146 1.5142 -0.3285 -1.3530 237TRP CZ259045 9.123 6.535 18.391 -0.2685 -0.7011 0.6421 237TRP HZ259046 9.127 6.642 18.405 -1.4880 -0.6126 0.4989 237TRP CH259047 9.100 6.486 18.259 -0.1368 1.0638 -0.0913 237TRP HH259048 9.092 6.538 18.164 -1.5498 0.3597 -0.3839 237TRP C59049 9.107 5.859 18.604 -0.0364 0.3363 0.1768 237TRP O59050 9.147 5.795 18.508 0.5476 0.5940 -0.1222 238ASP N59051 9.084 5.799 18.725 -0.1392 0.5079 -0.2594 238ASP HN59052 9.057 5.852 18.805 -1.5728 -1.0876 0.3733 238ASP CA59053 9.120 5.659 18.756 -0.5212 0.3568 0.1162 238ASP HA59054 9.224 5.644 18.734 0.2559 1.0671 2.8977 238ASP CB59055 9.091 5.639 18.908 0.6400 -0.2988 -0.0068 238ASP HB159056 9.080 5.531 18.931 -1.1440 0.2166 1.7941 238ASP HB259057 8.996 5.687 18.938 -0.0489 0.1620 -2.6528 238ASP CG59058 9.198 5.695 18.997 -0.3610 -0.4865 0.3950 238ASP OD159059 9.306 5.738 18.943 1.0231 -0.1907 -0.0120 238ASP OD259060 9.198 5.684 19.123 -0.0461 -0.2241 -0.3102 238ASP C59061 9.047 5.550 18.676 0.0360 0.1413 0.0745 238ASP O59062 9.094 5.450 18.622 -0.7490 0.0903 -0.1478 239ASP N59063 8.921 5.574 18.651 0.2373 0.6522 -0.1531 239ASP HN59064 8.877 5.651 18.698 0.0315 -0.3066 1.2790 239ASP CA59065 8.829 5.489 18.577 -0.8717 -0.7274 0.3690 239ASP HA59066 8.860 5.386 18.578 -0.9094 -0.8027 -2.0966 239ASP CB59067 8.686 5.500 18.629 0.1255 0.1479 -0.8390 239ASP HB159068 8.613 5.441 18.569 0.6116 -0.0367 -1.2515 239ASP HB259069 8.640 5.602 18.625 -0.8308 -0.3040 -1.8714 239ASP CG59070 8.669 5.461 18.776 0.4446 -0.8539 0.6984 239ASP OD159071 8.758 5.391 18.837 -0.3000 -1.7958 -1.0529 239ASP OD259072 8.555 5.490 18.824 -0.0627 -0.4619 0.2489 239ASP C59073 8.815 5.526 18.434 -0.1852 -0.4994 0.5079 239ASP O59074 8.748 5.458 18.359 0.3636 0.1342 0.4034 240HSD N59075 8.884 5.639 18.402 -0.5796 -0.9759 0.7505 240HSD HN59076 8.963 5.671 18.454 0.2583 -0.7965 -0.5644 240HSD CA59077 8.872 5.697 18.272 0.9034 -0.5645 0.1356 240HSD HA59078 8.770 5.725 18.253 1.2054 -0.2522 -1.1498 240HSD CB59079 8.966 5.825 18.277 0.2745 0.4498 0.1391 240HSD HB159080 9.072 5.798 18.256 1.3676 0.1020 5.0026 240HSD HB259081 8.953 5.868 18.378 -1.5363 0.1584 0.0653 240HSD ND159082 8.840 6.034 18.203 0.4986 0.5914 0.1323 240HSD HD159083 8.791 6.047 18.289 0.6034 0.1858 0.2512 240HSD CG59084 8.917 5.925 18.170 0.1549 -0.2124 0.0498 240HSD CE159085 8.804 6.090 18.084 0.4180 0.4343 -0.2624 240HSD HE159086 8.732 6.172 18.086 -0.0895 -0.0166 0.5351 240HSD NE259087 8.858 6.031 17.981 -0.9089 0.2304 -0.5504 240HSD CD259088 8.925 5.925 18.038 0.1621 0.5913 0.2527 240HSD HD259089 8.960 5.843 17.977 -1.1691 -0.5932 1.0135 240HSD C59090 8.911 5.611 18.152 -0.4878 0.4162 -0.3640 240HSD O59091 8.838 5.615 18.051 -0.5055 -0.5522 0.1365 241TRP N59092 9.018 5.529 18.159 -0.4220 0.2526 -0.2914 241TRP HN59093 9.078 5.529 18.238 1.3250 -1.0992 -1.5397 241TRP CA59094 9.054 5.442 18.052 -0.1387 0.4390 -0.0455 241TRP HA59095 9.079 5.516 17.977 0.5788 1.7198 1.4112 241TRP CB59096 9.176 5.355 18.104 -0.5637 0.2481 0.6531 241TRP HB159097 9.240 5.429 18.157 0.2689 0.0266 -0.0344 241TRP HB259098 9.249 5.331 18.024 0.6357 0.2506 1.7156 241TRP CG59099 9.151 5.244 18.205 0.7700 0.3691 -0.0004 241TRP CD159100 9.134 5.262 18.339 -0.0716 -0.1815 -0.2969 241TRP HD159101 9.141 5.352 18.399 0.3478 0.5651 -1.4390 241TRP NE159102 9.111 5.138 18.399 0.2917 0.8087 -0.0453 241TRP HE159103 9.105 5.121 18.495 -0.9372 -1.8387 -0.4853 241TRP CE259104 9.108 5.039 18.299 0.1588 -0.7024 -0.6455 241TRP CD259105 9.118 5.098 18.178 -0.2883 0.2319 0.2142 241TRP CE359106 9.099 5.020 18.062 -0.1838 0.6040 -0.2845 241TRP HE359107 9.101 5.060 17.962 0.8729 -0.5836 -0.7598 241TRP CZ359108 9.073 4.886 18.078 0.1936 0.5152 -0.3211 241TRP HZ359109 9.045 4.818 17.999 0.0457 0.3141 -0.0981 241TRP CZ259110 9.080 4.905 18.319 -0.6870 -0.9512 0.8664 241TRP HZ259111 9.076 4.884 18.425 -3.1750 1.6037 1.4071 241TRP CH259112 9.060 4.829 18.207 0.1458 0.0095 0.9551 241TRP HH259113 9.021 4.730 18.223 -1.7298 0.7102 0.8893 241TRP C59114 8.942 5.346 18.006 -0.1797 0.3284 -0.4931 241TRP O59115 8.946 5.304 17.888 -0.0403 0.4821 -0.0367 242ILE N59116 8.849 5.307 18.102 -0.1548 0.5155 0.4039 242ILE HN59117 8.840 5.354 18.190 -2.3060 0.2498 0.3837 242ILE CA59118 8.736 5.222 18.066 -0.6298 -0.5712 -0.6836 242ILE HA59119 8.784 5.138 18.017 1.3260 -0.4896 0.9270 242ILE CB59120 8.664 5.174 18.196 -0.1934 0.3886 0.3428 242ILE HB59121 8.643 5.267 18.254 0.9002 0.2650 0.9616 242ILE CG259122 8.526 5.104 18.165 0.3335 0.3683 0.2936 242ILE HG2159123 8.478 5.072 18.260 1.0396 2.8314 1.5741 242ILE HG2259124 8.536 5.016 18.097 0.6174 -2.3608 3.5610 242ILE HG2359125 8.451 5.165 18.111 0.6035 0.6006 0.1807 242ILE CG159126 8.750 5.097 18.293 -0.0771 -0.2388 -0.0218 242ILE HG1159127 8.840 5.158 18.315 0.8673 -0.7895 -2.1017 242ILE HG1259128 8.800 5.006 18.254 -2.3355 -2.4852 1.9467 242ILE CD59129 8.684 5.058 18.426 -0.0241 0.1406 0.2872 242ILE HD159130 8.640 5.148 18.473 -0.2315 -0.5658 1.5100 242ILE HD259131 8.769 5.028 18.492 -0.2490 0.2824 0.6447 242ILE HD359132 8.611 4.974 18.420 0.6237 -0.3732 -0.6470 242ILE C59133 8.642 5.290 17.962 -0.4727 -0.1965 -0.5170 242ILE O59134 8.582 5.231 17.872 0.4236 0.1368 0.0702 243PHE N59135 8.637 5.425 17.964 0.6163 -0.1303 -0.6984 243PHE HN59136 8.696 5.476 18.026 0.4848 1.1421 -1.5890 243PHE CA59137 8.549 5.511 17.887 0.7711 0.0001 -0.4463 243PHE HA59138 8.459 5.459 17.860 0.3321 0.8042 -0.5637 243PHE CB59139 8.514 5.637 17.973 0.3937 -0.3704 -0.0859 243PHE HB159140 8.448 5.711 17.921 1.4829 0.8856 0.2497 243PHE HB259141 8.607 5.687 18.006 0.1117 1.6345 -2.0379 243PHE CG59142 8.439 5.583 18.093 0.2164 0.1333 -0.3130 243PHE CD159143 8.311 5.520 18.072 0.3210 0.6164 -0.2128 243PHE HD159144 8.280 5.502 17.970 0.9149 -1.8120 -0.0443 243PHE CE159145 8.237 5.475 18.187 0.8864 0.4247 0.1909 243PHE HE159146 8.142 5.430 18.166 0.0991 0.8226 2.6191 243PHE CZ59147 8.286 5.480 18.313 0.8521 0.1372 -0.3586 243PHE HZ59148 8.236 5.440 18.400 3.4468 0.3476 1.3274 243PHE CD259149 8.493 5.581 18.225 -0.1879 0.8784 -0.0163 243PHE HD259150 8.593 5.617 18.240 0.5439 -0.6554 -0.9384 243PHE CE259151 8.416 5.533 18.333 0.2926 0.5370 0.1020 243PHE HE259152 8.456 5.531 18.433 0.1192 2.9180 0.2714 243PHE C59153 8.607 5.556 17.764 -0.0813 0.0218 0.2879 243PHE O59154 8.552 5.633 17.686 -0.3610 0.2566 0.1652 244TRP N59155 8.728 5.502 17.727 -0.4381 0.0865 0.0939 244TRP HN59156 8.788 5.479 17.803 1.3270 1.8497 -0.6688 244TRP CA59157 8.785 5.488 17.596 0.2186 -0.4849 0.2020 244TRP HA59158 8.718 5.539 17.529 0.0443 1.0460 1.5074 244TRP CB59159 8.924 5.552 17.587 -0.1982 0.4636 -0.5199 244TRP HB159160 8.981 5.526 17.495 1.3103 0.7290 0.3061 244TRP HB259161 8.984 5.520 17.674 -0.5858 -1.0188 -0.7783 244TRP CG59162 8.914 5.700 17.603 -0.4702 -0.9301 0.3484 244TRP CD159163 8.900 5.783 17.714 -0.6446 -0.3484 0.9393 244TRP HD159164 8.887 5.748 17.815 -0.8491 0.7479 1.3042 244TRP NE159165 8.902 5.921 17.674 0.7084 0.7269 -0.1042 244TRP HE159166 8.884 5.995 17.735 0.3047 -0.4182 1.2356 244TRP CE259167 8.910 5.923 17.531 -0.1646 0.5570 -0.1209 244TRP CD259168 8.910 5.790 17.484 0.6081 0.2913 -0.1702 244TRP CE359169 8.913 5.769 17.341 -0.2377 -0.4859 0.1179 244TRP HE359170 8.922 5.666 17.309 -1.0552 -0.3977 -0.4270 244TRP CZ359171 8.922 5.881 17.255 0.0798 -0.6867 -0.3072 244TRP HZ359172 8.933 5.866 17.148 -1.5641 1.3285 -0.8191 244TRP CZ259173 8.915 6.027 17.444 -0.0411 -0.8246 -0.0874 244TRP HZ259174 8.905 6.128 17.481 0.8655 -1.1126 1.0025 244TRP CH259175 8.928 6.011 17.314 0.3102 0.2534 -0.3929 244TRP HH259176 8.923 6.093 17.244 -0.6057 0.1491 -0.4708 244TRP C59177 8.796 5.343 17.549 -0.1654 -0.2351 -0.6784 244TRP O59178 8.750 5.309 17.439 0.0132 -0.2449 -0.2618 245VAL N59179 8.864 5.250 17.628 -0.0013 -0.0187 1.1950 245VAL HN59180 8.886 5.274 17.722 0.0192 1.0237 0.9378 245VAL CA59181 8.889 5.108 17.592 -0.3285 -0.5047 -0.0400 245VAL HA59182 8.952 5.112 17.504 1.0788 0.6103 0.9757 245VAL CB59183 8.971 5.026 17.698 -0.3595 -0.0871 -0.3991 245VAL HB59184 8.940 5.042 17.803 0.0157 0.1964 -0.3261 245VAL CG159185 8.972 4.876 17.677 0.2712 0.5281 -0.8935 245VAL HG1159186 8.869 4.842 17.699 -0.4491 3.0685 0.0225 245VAL HG1259187 9.050 4.822 17.733 -0.4040 0.7553 0.2854 245VAL HG1359188 9.003 4.869 17.570 2.0612 0.9647 -0.4292 245VAL CG259189 9.114 5.086 17.695 0.1919 -0.4073 -0.0442 245VAL HG2159190 9.118 5.187 17.742 1.9264 0.2192 -1.4282 245VAL HG2259191 9.146 5.102 17.590 1.7894 0.8437 0.5844 245VAL HG2359192 9.185 5.019 17.748 0.9842 -1.0420 -1.8381 245VAL C59193 8.751 5.039 17.558 -0.1063 0.5590 -0.2719 245VAL O59194 8.745 4.959 17.469 -0.0752 -0.4317 0.6225 246GLY N59195 8.648 5.063 17.638 -0.1573 -0.0780 0.2874 246GLY HN59196 8.654 5.132 17.709 0.8960 0.1269 0.0123 246GLY CA59197 8.518 4.993 17.625 -0.2354 0.0838 0.0236 246GLY HA159198 8.473 5.011 17.722 1.3567 0.0262 0.8058 246GLY HA259199 8.531 4.887 17.617 -2.4845 -0.1348 -1.3713 246GLY C59200 8.436 5.048 17.504 0.3900 0.0348 0.5381 246GLY O59201 8.392 4.966 17.422 -0.3789 0.0779 0.0555 247PRO N59202 8.424 5.178 17.479 -0.5729 0.2474 0.3042 247PRO CD59203 8.398 5.282 17.576 -0.5457 -0.3212 0.3847 247PRO HD159204 8.488 5.329 17.620 -1.0266 0.8826 0.1298 247PRO HD259205 8.346 5.243 17.666 0.1002 3.0100 2.3838 247PRO CA59206 8.369 5.224 17.350 0.1579 0.0511 -0.4079 247PRO HA59207 8.272 5.180 17.337 0.5911 -0.5107 -2.0584 247PRO CB59208 8.371 5.383 17.366 0.2549 0.2514 -0.6488 247PRO HB159209 8.298 5.420 17.291 0.3362 -0.8719 -1.3149 247PRO HB259210 8.470 5.430 17.349 0.4803 -0.1808 -0.5596 247PRO CG59211 8.322 5.390 17.511 0.2322 -0.6246 0.4536 247PRO HG159212 8.344 5.494 17.544 0.5905 -0.6465 0.2994 247PRO HG259213 8.215 5.365 17.522 0.0569 0.1851 0.6751 247PRO C59214 8.445 5.193 17.226 1.2551 0.3983 0.2518 247PRO O59215 8.377 5.165 17.126 0.0885 0.1967 0.1750 248PHE N59216 8.573 5.195 17.231 -0.1281 -0.1967 -0.1690 248PHE HN59217 8.616 5.227 17.316 -1.8408 -0.7960 0.9808 248PHE CA59218 8.659 5.133 17.139 0.2737 -0.2288 0.0902 248PHE HA59219 8.643 5.182 17.044 0.8539 2.3036 1.2342 248PHE CB59220 8.802 5.154 17.172 -0.5469 0.0035 -0.1365 248PHE HB159221 8.863 5.088 17.107 0.3785 1.2703 -0.6067 248PHE HB259222 8.831 5.135 17.277 0.8136 -0.1350 -0.5231 248PHE CG59223 8.859 5.290 17.130 -0.1926 -0.0388 -0.4565 248PHE CD159224 8.779 5.393 17.069 -0.5938 0.2847 0.5849 248PHE HD159225 8.672 5.391 17.061 -0.6535 -1.0966 1.3270 248PHE CE159226 8.832 5.516 17.029 1.0816 -0.0078 0.0317 248PHE HE159227 8.769 5.580 16.968 -2.0280 -1.7674 1.2047 248PHE CZ59228 8.969 5.532 17.035 -0.7389 0.4960 0.7507 248PHE HZ59229 9.027 5.615 16.996 -2.6890 0.9285 -1.5049 248PHE CD259230 8.995 5.310 17.138 0.7898 -0.7553 0.2547 248PHE HD259231 9.067 5.240 17.180 1.0862 0.7733 2.5052 248PHE CE259232 9.047 5.435 17.096 0.1276 0.5013 -0.2472 248PHE HE259233 9.152 5.454 17.107 -0.1534 1.1590 1.6761 248PHE C59234 8.635 4.985 17.114 0.5003 0.0548 0.5277 248PHE O59235 8.624 4.941 17.001 -0.0996 0.4139 0.8319 249VAL N59236 8.619 4.896 17.214 -0.5100 0.3970 0.7543 249VAL HN59237 8.611 4.924 17.309 -4.0842 1.9623 0.1480 249VAL CA59238 8.613 4.752 17.184 0.5225 -0.4773 0.5023 249VAL HA59239 8.686 4.718 17.112 -0.3002 2.7120 -2.1104 249VAL CB59240 8.647 4.675 17.308 -0.2519 0.0477 0.2753 249VAL HB59241 8.597 4.711 17.400 2.0089 0.0045 1.5924 249VAL CG159242 8.610 4.520 17.304 -0.6820 -0.6332 -0.7982 249VAL HG1159243 8.499 4.525 17.306 -0.6320 1.4115 0.7860 249VAL HG1259244 8.652 4.462 17.389 1.5573 2.0498 0.1005 249VAL HG1359245 8.647 4.473 17.211 0.3376 2.5976 -2.1897 249VAL CG259246 8.797 4.694 17.325 0.2849 0.8197 0.3117 249VAL HG2159247 8.816 4.802 17.337 0.4328 0.9666 -1.0563 249VAL HG2259248 8.844 4.664 17.229 -0.1557 0.6553 0.1457 249VAL HG2359249 8.838 4.629 17.405 0.0628 -0.7828 -0.8202 249VAL C59250 8.470 4.717 17.134 0.3021 -0.1861 -0.4914 249VAL O59251 8.449 4.637 17.047 0.5011 -0.1655 -0.0539 250GLY N59252 8.366 4.784 17.180 0.6731 -1.4335 -0.7598 250GLY HN59253 8.371 4.852 17.252 0.2269 -1.4283 -0.7301 250GLY CA59254 8.230 4.764 17.132 -0.0067 0.1469 0.0022 250GLY HA159255 8.162 4.832 17.180 -1.1284 -0.6073 -0.4958 250GLY HA259256 8.217 4.657 17.133 0.5657 -0.0203 3.9389 250GLY C59257 8.214 4.799 16.986 0.5372 0.0899 0.1427 250GLY O59258 8.145 4.722 16.916 0.1499 -0.3333 0.1124 251ALA N59259 8.278 4.907 16.937 0.6944 1.0435 -0.1383 251ALA HN59260 8.323 4.970 17.000 -0.7099 2.1605 -0.1936 251ALA CA59261 8.280 4.944 16.793 0.1541 0.1066 -0.4510 251ALA HA59262 8.174 4.943 16.773 -0.4236 -1.5030 2.2929 251ALA CB59263 8.337 5.089 16.785 0.9714 -0.4619 -0.5521 251ALA HB159264 8.436 5.082 16.835 0.3294 0.7438 0.9607 251ALA HB259265 8.280 5.161 16.848 0.3427 1.0435 -2.7553 251ALA HB359266 8.349 5.138 16.686 -0.2102 1.8942 0.3882 251ALA C59267 8.365 4.855 16.710 0.4193 0.4259 0.3628 251ALA O59268 8.335 4.815 16.596 -0.4455 0.7798 0.2191 252LEU N59269 8.473 4.798 16.770 -0.2907 -0.2536 0.1248 252LEU HN59270 8.489 4.839 16.859 0.9389 0.0663 -0.2220 252LEU CA59271 8.568 4.705 16.710 -0.7668 -0.1578 -0.3083 252LEU HA59272 8.594 4.733 16.609 -0.8476 -1.1229 -0.6007 252LEU CB59273 8.693 4.696 16.803 0.2360 -0.1414 0.4758 252LEU HB159274 8.664 4.667 16.907 2.4727 1.3168 1.5854 252LEU HB259275 8.731 4.798 16.825 0.5468 -0.2695 0.5419 252LEU CG59276 8.814 4.613 16.756 -0.2885 0.7485 -0.0032 252LEU HG59277 8.779 4.514 16.719 -0.7754 1.3578 -1.2293 252LEU CD159278 8.874 4.668 16.623 0.6316 0.2946 0.3338 252LEU HD1159279 8.915 4.769 16.642 -1.8070 2.0628 -2.7555 252LEU HD1259280 8.789 4.668 16.551 0.2890 0.8511 0.7382 252LEU HD1359281 8.955 4.603 16.583 1.7088 0.7290 1.7303 252LEU CD259282 8.920 4.605 16.861 -0.6686 0.4655 -0.2332 252LEU HD2159283 9.008 4.559 16.809 1.2389 1.7476 1.7112 252LEU HD2259284 8.884 4.556 16.954 -3.2999 1.3635 -0.6808 252LEU HD2359285 8.950 4.710 16.877 2.5862 -0.3562 -0.1307 252LEU C59286 8.502 4.571 16.685 -0.5099 -1.3690 -0.4820 252LEU O59287 8.490 4.518 16.577 -0.4251 0.1820 -0.4372 253ALA N59288 8.436 4.525 16.794 -0.4151 0.8254 -0.1571 253ALA HN59289 8.451 4.559 16.886 1.7303 0.4418 -0.3125 253ALA CA59290 8.339 4.416 16.796 0.6495 -0.2680 -1.1803 253ALA HA59291 8.393 4.330 16.759 -0.7591 -1.0366 -1.5411 253ALA CB59292 8.292 4.382 16.940 -0.0606 0.5220 0.7331 253ALA HB159293 8.385 4.383 17.001 2.1537 0.8345 -2.4195 253ALA HB259294 8.242 4.283 16.946 -1.4823 1.2040 0.5606 253ALA HB359295 8.224 4.463 16.975 -0.7519 0.0722 0.4517 253ALA C59296 8.218 4.419 16.700 -0.2660 0.0318 0.3336 253ALA O59297 8.192 4.328 16.619 0.1222 0.1621 -0.3853 254ALA N59298 8.152 4.534 16.697 0.3174 -0.9822 0.1218 254ALA HN59299 8.183 4.605 16.760 0.8953 -0.1629 -1.0562 254ALA CA59300 8.042 4.558 16.600 0.0479 -0.6513 -0.0322 254ALA HA59301 7.975 4.474 16.595 0.0415 -0.5953 -1.0959 254ALA CB59302 7.966 4.691 16.641 -0.2473 0.4455 0.5819 254ALA HB159303 8.038 4.775 16.652 0.2841 -0.0300 0.7656 254ALA HB259304 7.914 4.674 16.738 -1.9057 1.0807 -0.1591 254ALA HB359305 7.885 4.723 16.571 -2.0810 -2.0048 1.4495 254ALA C59306 8.077 4.574 16.452 0.0156 0.6177 -0.1255 254ALA O59307 7.997 4.535 16.370 0.2819 -0.4404 0.3504 255ALA N59308 8.195 4.629 16.415 -0.2185 0.1775 0.1970 255ALA HN59309 8.249 4.667 16.490 0.7279 -0.3393 -0.2011 255ALA CA59310 8.245 4.639 16.277 0.0505 0.0169 -0.2916 255ALA HA59311 8.170 4.689 16.218 -0.4395 2.9788 2.6068 255ALA CB59312 8.379 4.718 16.282 -0.0606 -0.1927 0.6034 255ALA HB159313 8.460 4.670 16.341 1.7592 2.1298 0.1263 255ALA HB259314 8.364 4.814 16.337 0.4363 -0.0939 0.5726 255ALA HB359315 8.414 4.746 16.180 0.8022 -0.4665 0.8153 255ALA C59316 8.273 4.501 16.218 0.0499 0.2394 0.0268 255ALA O59317 8.241 4.474 16.099 -0.0537 0.2805 0.4110 256ALA N59318 8.334 4.412 16.299 0.5971 0.4004 -0.4533 256ALA HN59319 8.382 4.442 16.381 0.0373 0.5443 -0.1701 256ALA CA59320 8.360 4.264 16.273 -0.3359 -0.9672 -0.1700 256ALA HA59321 8.404 4.249 16.176 -3.1073 0.6456 -1.8017 256ALA CB59322 8.440 4.204 16.389 0.0244 0.0137 -0.4405 256ALA HB159323 8.418 4.231 16.495 -1.1107 -1.1775 -0.3440 256ALA HB259324 8.549 4.222 16.385 0.0341 0.0680 -0.0613 256ALA HB359325 8.427 4.093 16.385 -2.3183 0.1110 1.7154 256ALA C59326 8.225 4.193 16.252 0.6696 0.2277 -0.1582 256ALA O59327 8.196 4.129 16.148 -0.2733 0.3077 0.1113 257TYR N59328 8.127 4.215 16.343 0.0956 0.5856 0.0050 257TYR HN59329 8.143 4.265 16.428 -0.9932 4.0465 -1.6639 257TYR CA59330 7.992 4.159 16.333 0.4428 0.9185 0.2931 257TYR HA59331 8.001 4.053 16.318 1.7699 1.2203 -1.3899 257TYR CB59332 7.918 4.187 16.470 0.6246 -0.0518 -0.4478 257TYR HB159333 7.936 4.290 16.506 -0.9599 1.2887 -3.1742 257TYR HB259334 7.970 4.114 16.535 -0.8440 -1.8331 -1.1921 257TYR CG59335 7.771 4.153 16.477 -0.3708 0.5312 0.0530 257TYR CD159336 7.736 4.023 16.444 0.5324 0.3516 -0.1357 257TYR HD159337 7.808 3.947 16.419 1.3210 1.3624 -1.0496 257TYR CE159338 7.602 3.986 16.432 0.2924 0.2831 0.0950 257TYR HE159339 7.566 3.893 16.391 1.5284 -0.8587 1.4760 257TYR CZ59340 7.500 4.077 16.479 0.0023 -0.0718 -0.3768 257TYR OH59341 7.363 4.054 16.472 -0.3668 0.2203 -0.2719 257TYR HH59342 7.308 4.130 16.493 -2.6605 -1.3519 -0.2324 257TYR CD259343 7.675 4.240 16.510 0.5285 -0.4171 0.1521 257TYR HD259344 7.698 4.342 16.535 -1.0207 0.0365 -0.1953 257TYR CE259345 7.535 4.204 16.515 0.0848 -0.1285 0.0088 257TYR HE259346 7.466 4.285 16.535 2.4019 2.3949 -1.5487 257TYR C59347 7.909 4.195 16.210 -0.1277 -0.5127 -0.0478 257TYR O59348 7.877 4.115 16.129 0.6371 0.7079 -0.3251 258HSD N59349 7.890 4.332 16.195 0.7803 0.8860 -0.1613 258HSD HN59350 7.921 4.402 16.259 -0.3723 0.3617 1.0003 258HSD CA59351 7.809 4.388 16.082 0.3554 -0.3842 0.0790 258HSD HA59352 7.726 4.319 16.079 -0.6072 0.7016 0.8720 258HSD CB59353 7.756 4.532 16.101 -0.5056 -0.1667 -0.0957 258HSD HB159354 7.833 4.613 16.102 -1.5864 0.8844 -0.4085 258HSD HB259355 7.702 4.533 16.198 1.0809 2.2076 0.8750 258HSD ND159356 7.692 4.631 15.887 -0.6883 -0.6283 0.6569 258HSD HD159357 7.784 4.654 15.858 -0.7477 -2.5112 -1.2977 258HSD CG59358 7.651 4.574 16.004 -0.8334 -0.1596 0.2921 258HSD CE159359 7.588 4.697 15.833 -0.2117 -0.0992 0.3489 258HSD HE159360 7.600 4.734 15.731 3.1504 -2.4053 -0.2219 258HSD NE259361 7.485 4.703 15.916 0.3178 0.1169 0.2785 258HSD CD259362 7.528 4.619 16.025 0.7206 0.1462 0.1907 258HSD HD259363 7.468 4.594 16.112 1.5676 -0.8425 0.5043 258HSD C59364 7.887 4.381 15.947 0.4104 0.0993 -0.0847 258HSD O59365 7.837 4.336 15.843 -0.7588 0.1161 0.1831 259GLN N59366 8.009 4.430 15.934 0.4611 -0.0599 0.4251 259GLN HN59367 8.052 4.456 16.020 0.5450 -1.7488 0.9252 259GLN CA59368 8.074 4.452 15.804 0.2257 0.2908 -0.5201 259GLN HA59369 8.005 4.505 15.740 0.1051 3.4459 1.9133 259GLN CB59370 8.199 4.541 15.785 -0.2855 0.0588 0.4466 259GLN HB159371 8.269 4.530 15.870 0.2960 -0.4030 -0.0832 259GLN HB259372 8.169 4.648 15.795 1.9828 1.0002 -1.8032 259GLN CG59373 8.281 4.525 15.653 0.0138 -0.0780 0.3581 259GLN HG159374 8.213 4.531 15.565 -1.5132 -2.3491 1.2944 259GLN HG259375 8.337 4.430 15.667 0.0892 -0.0404 0.3080 259GLN CD59376 8.381 4.644 15.627 -0.4006 -0.5578 0.0172 259GLN OE159377 8.499 4.634 15.660 -0.3553 -0.1824 -0.1506 259GLN NE259378 8.334 4.756 15.565 0.0472 0.0614 0.0267 259GLN HE2159379 8.401 4.830 15.548 -0.5557 0.4477 -0.7399 259GLN HE2259380 8.236 4.764 15.549 -0.0727 1.9814 1.3799 259GLN C59381 8.104 4.313 15.739 0.4170 0.4446 -0.3309 259GLN O59382 8.077 4.290 15.621 -0.1919 0.1035 0.5121 260TYR N59383 8.144 4.218 15.822 0.5470 0.4584 0.1373 260TYR HN59384 8.156 4.237 15.919 0.2255 0.8698 0.0993 260TYR CA59385 8.202 4.088 15.783 -0.6611 0.0894 -0.1493 260TYR HA59386 8.219 4.076 15.677 2.1697 0.5861 0.1682 260TYR CB59387 8.336 4.061 15.851 -0.4182 -0.8570 0.1187 260TYR HB159388 8.365 3.955 15.832 1.6187 -0.5113 1.0725 260TYR HB259389 8.334 4.064 15.962 -1.0557 -2.1479 0.1599 260TYR CG59390 8.446 4.154 15.799 -0.0776 -0.2454 -0.0074 260TYR CD159391 8.454 4.277 15.860 -0.3947 -0.0587 0.6070 260TYR HD159392 8.390 4.303 15.943 -1.9903 -1.2231 -0.2271 260TYR CE159393 8.566 4.361 15.833 0.0039 0.1215 -0.1664 260TYR HE159394 8.577 4.460 15.876 -0.2087 0.2515 -0.4109 260TYR CZ59395 8.650 4.332 15.727 0.2924 0.0949 -0.2948 260TYR OH59396 8.744 4.422 15.668 0.2711 0.4607 -0.2210 260TYR HH59397 8.738 4.514 15.694 2.3461 0.6827 -0.3881 260TYR CD259398 8.532 4.122 15.695 -0.5865 -0.8691 -0.6736 260TYR HD259399 8.516 4.031 15.638 3.4042 -2.0569 -0.2321 260TYR CE259400 8.636 4.209 15.662 0.0739 0.0632 -0.5172 260TYR HE259401 8.706 4.177 15.586 -0.4220 -0.3818 -0.7954 260TYR C59402 8.111 3.974 15.811 -0.6056 -0.3562 0.1992 260TYR O59403 8.073 3.904 15.718 -0.5613 0.1530 -0.4850 261ILE N59404 8.082 3.955 15.937 -0.8756 0.1416 -0.4112 261ILE HN59405 8.096 4.023 16.008 -0.4117 1.4617 -1.7292 261ILE CA59406 8.007 3.831 15.979 -0.9048 0.1702 -0.1459 261ILE HA59407 8.069 3.751 15.940 2.5424 2.3204 0.4455 261ILE CB59408 8.001 3.802 16.132 0.5502 -0.0933 1.0461 261ILE HB59409 7.953 3.886 16.185 -2.8929 -0.5708 -1.0501 261ILE CG259410 7.920 3.673 16.155 0.1798 -0.0065 -0.2244 261ILE HG2159411 7.918 3.640 16.261 -0.6852 -1.6228 -0.7129 261ILE HG2259412 7.963 3.593 16.091 -0.5980 0.0225 -0.8041 261ILE HG2359413 7.814 3.695 16.130 -0.1530 -0.1109 1.0050 261ILE CG159414 8.147 3.795 16.183 0.4564 -0.3252 0.7716 261ILE HG1159415 8.198 3.886 16.146 0.8543 -0.7478 0.2618 261ILE HG1259416 8.199 3.706 16.140 -2.2617 -1.3034 -0.6944 261ILE CD59417 8.145 3.785 16.335 -0.7219 -0.4430 0.5417 261ILE HD159418 8.069 3.850 16.384 -0.5266 -1.0164 1.6163 261ILE HD259419 8.247 3.808 16.372 -0.6734 0.0507 0.1186 261ILE HD359420 8.120 3.680 16.361 0.2368 -0.1522 2.8920 261ILE C59421 7.875 3.820 15.910 -0.0383 -0.0029 -0.3692 261ILE O59422 7.840 3.723 15.844 -0.4986 -0.4007 0.6505 262LEU N59423 7.800 3.934 15.905 0.6435 -0.3237 0.0823 262LEU HN59424 7.834 4.014 15.954 -0.0747 -0.7024 1.2511 262LEU CA59425 7.671 3.934 15.844 0.1129 -0.0769 -0.3630 262LEU HA59426 7.619 3.841 15.859 1.0457 -0.5773 -0.1322 262LEU CB59427 7.584 4.046 15.909 0.2517 -0.0514 0.5906 262LEU HB159428 7.496 4.064 15.844 -0.5088 2.0333 2.0975 262LEU HB259429 7.653 4.133 15.911 1.9005 -1.2232 -1.1850 262LEU CG59430 7.539 4.021 16.057 -0.5429 -1.0126 0.4500 262LEU HG59431 7.626 4.033 16.125 0.0138 -1.1029 -0.2372 262LEU CD159432 7.434 4.128 16.098 0.0326 0.0839 -0.6441 262LEU HD1159433 7.481 4.229 16.093 0.5849 -0.1618 -0.5511 262LEU HD1259434 7.395 4.112 16.201 -0.2163 0.5113 -0.6712 262LEU HD1359435 7.352 4.122 16.025 0.5003 1.0324 -1.2765 262LEU CD259436 7.474 3.885 16.079 0.6353 -0.8723 0.5271 262LEU HD2159437 7.381 3.874 16.019 -0.0885 -0.9223 1.6320 262LEU HD2259438 7.436 3.889 16.183 0.4979 1.5106 0.4576 262LEU HD2359439 7.548 3.803 16.075 -1.3166 -2.7331 0.5495 262LEU C59440 7.675 3.956 15.693 -0.2818 -0.2736 -0.5824 262LEU O59441 7.574 3.934 15.627 0.5844 -0.0132 -0.1092 263ARG N59442 7.786 4.018 15.648 -0.0757 -0.0012 -0.0851 263ARG HN59443 7.866 4.005 15.706 0.2477 0.3518 -0.4432 263ARG CA59444 7.788 4.103 15.526 -0.3018 -0.2486 -0.4515 263ARG HA59445 7.864 4.174 15.553 0.1539 0.1479 -2.6044 263ARG CB59446 7.832 4.025 15.395 0.1979 0.6734 0.2742 263ARG HB159447 7.813 4.096 15.312 -2.5269 0.8103 0.9318 263ARG HB259448 7.755 3.946 15.384 -0.3465 1.3757 -1.1738 263ARG CG59449 7.960 3.951 15.388 -0.0961 0.8975 0.0596 263ARG HG159450 7.967 3.876 15.306 0.1576 1.9996 -0.9606 263ARG HG259451 7.969 3.903 15.488 0.4262 0.7111 -0.0724 263ARG CD59452 8.077 4.046 15.379 0.3632 0.0736 0.1831 263ARG HD159453 8.079 4.114 15.467 0.3566 0.0438 0.2064 263ARG HD259454 8.057 4.117 15.296 -1.4202 -1.1205 -0.4873 263ARG NE59455 8.212 3.975 15.358 -0.0207 0.3669 0.2237 263ARG HE59456 8.218 3.877 15.338 -2.3242 0.2697 -0.2795 263ARG CZ59457 8.328 4.038 15.347 -0.0842 0.1718 -0.3476 263ARG NH159458 8.338 4.166 15.363 0.2860 0.4875 0.1004 263ARG HH1159459 8.254 4.219 15.355 -0.3757 -0.7832 -2.6584 263ARG HH1259460 8.422 4.213 15.335 -0.4270 1.6699 -0.1307 263ARG NH259461 8.440 3.975 15.319 0.1705 -0.2007 -0.5919 263ARG HH2159462 8.423 3.884 15.282 -1.0742 -0.3283 0.2127 263ARG HH2259463 8.511 4.033 15.281 -1.4585 2.4516 0.1412 263ARG C59464 7.658 4.182 15.509 -0.2375 -0.9085 0.3865 263ARG O59465 7.585 4.156 15.415 0.0391 -0.7188 -0.1817 264ALA N59466 7.624 4.279 15.592 -0.0018 0.6941 0.0268 264ALA HN59467 7.672 4.314 15.672 -2.7249 3.3760 0.6813 264ALA CA59468 7.500 4.363 15.582 0.3489 0.5071 0.9902 264ALA HA59469 7.434 4.307 15.517 -0.6985 0.2059 2.2861 264ALA CB59470 7.446 4.374 15.725 -0.4117 -0.0308 0.2205 264ALA HB159471 7.412 4.275 15.763 1.4813 -0.0335 2.0473 264ALA HB259472 7.351 4.432 15.727 -1.1974 -1.2784 2.0139 264ALA HB359473 7.510 4.421 15.802 -1.7059 -0.8488 1.8578 264ALA C59474 7.515 4.503 15.516 0.3341 0.2514 0.0136 264ALA O59475 7.417 4.579 15.498 -0.5378 0.8235 0.1152 265GLY N59476 7.633 4.542 15.475 -1.4901 -0.2176 -0.3801 265GLY HN59477 7.709 4.478 15.468 -0.6547 0.8134 -0.9779 265GLY CA59478 7.673 4.683 15.432 -0.3905 0.5959 0.4547 265GLY HA159479 7.778 4.686 15.407 -0.7876 -0.0354 -1.4536 265GLY HA259480 7.650 4.745 15.517 -2.0813 -2.2780 2.2880 265GLY C59481 7.609 4.749 15.309 -0.4361 -0.3966 -0.8540 265GLY O59482 7.647 4.863 15.275 0.0269 -0.0962 -0.7897 266ALA N59483 7.530 4.674 15.233 -0.9829 0.0071 0.1628 266ALA HN59484 7.516 4.579 15.262 -0.2751 0.2370 1.3286 266ALA CA59485 7.452 4.729 15.120 0.1761 -0.1497 -0.6824 266ALA HA59486 7.460 4.836 15.112 -0.1493 -0.0201 0.4963 266ALA CB59487 7.485 4.660 14.991 -0.2656 -0.7110 -0.6117 266ALA HB159488 7.433 4.715 14.910 -0.4948 1.0586 0.6890 266ALA HB259489 7.431 4.562 14.983 -0.2969 -0.7350 -0.1207 266ALA HB359490 7.591 4.642 14.965 0.2317 -1.0045 1.4346 266ALA C59491 7.302 4.717 15.144 0.1581 0.8405 0.2644 266ALA O59492 7.222 4.748 15.052 -0.9994 -0.0772 -0.4677 267ILE N59493 7.259 4.678 15.269 -0.2946 0.0290 -0.4437 267ILE HN59494 7.327 4.657 15.339 2.0891 1.1823 -2.2744 267ILE CA59495 7.120 4.660 15.292 0.1014 0.8149 1.1590 267ILE HA59496 7.073 4.635 15.198 1.2693 -2.9655 1.4497 267ILE CB59497 7.076 4.529 15.353 0.3339 0.1526 -0.2881 267ILE HB59498 7.107 4.525 15.460 0.8707 0.9038 -0.4093 267ILE CG259499 6.919 4.519 15.349 0.8775 0.2793 0.4703 267ILE HG2159500 6.889 4.509 15.242 -1.3977 -0.0741 1.0921 267ILE HG2259501 6.861 4.599 15.401 -0.0832 0.0055 -0.1490 267ILE HG2359502 6.887 4.430 15.407 0.6637 -0.4306 -0.6996 267ILE CG159503 7.141 4.407 15.282 -0.1248 -0.3403 -0.3843 267ILE HG1159504 7.251 4.425 15.272 -0.5835 3.1904 -0.4021 267ILE HG1259505 7.100 4.413 15.179 1.3831 1.2348 -0.9466 267ILE CD59506 7.113 4.279 15.352 -0.4401 -0.1880 -0.6155 267ILE HD159507 7.141 4.192 15.289 -0.7529 -0.2208 -0.7119 267ILE HD259508 7.004 4.264 15.370 -0.7483 1.7201 -0.7347 267ILE HD359509 7.167 4.281 15.448 1.2186 0.8622 -1.5294 267ILE C59510 7.054 4.775 15.360 -0.6672 -0.6416 0.3103 267ILE O59511 7.090 4.808 15.472 -0.7070 0.2921 -0.6057 268LYS N59512 6.958 4.842 15.290 -0.0478 0.1976 -0.5962 268LYS HN59513 6.937 4.806 15.200 -4.3395 -1.0274 0.6542 268LYS CA59514 6.883 4.953 15.348 -0.8735 -0.1996 0.3746 268LYS HA59515 6.956 5.016 15.397 1.2842 -1.6494 -0.7999 268LYS CB59516 6.804 5.035 15.234 0.3985 -0.0510 0.6155 268LYS HB159517 6.734 4.969 15.178 -1.0151 1.4964 0.4851 268LYS HB259518 6.877 5.085 15.168 0.4626 2.1566 2.2535 268LYS CG59519 6.719 5.161 15.279 -0.4219 -0.1594 -0.6234 268LYS HG159520 6.644 5.117 15.347 0.2178 0.4161 0.4858 268LYS HG259521 6.667 5.203 15.190 -1.0799 0.1906 -0.0801 268LYS CD59522 6.788 5.278 15.354 0.3431 0.3191 -0.5621 268LYS HD159523 6.874 5.308 15.291 2.6303 -1.2872 1.6032 268LYS HD259524 6.842 5.231 15.439 -0.9669 0.2445 0.2695 268LYS CE59525 6.700 5.392 15.400 -0.5005 -0.1085 0.4123 268LYS HE159526 6.611 5.355 15.455 -0.8606 -0.5912 -0.4734 268LYS HE259527 6.659 5.445 15.312 -0.0526 -0.2539 0.1104 268LYS NZ59528 6.779 5.486 15.472 -0.0307 0.1432 0.6339 268LYS HZ159529 6.718 5.564 15.505 0.1941 1.9312 -2.6588 268LYS HZ259530 6.846 5.536 15.410 1.0330 -0.2097 1.4741 268LYS HZ359531 6.830 5.441 15.551 -0.3135 -1.5821 -0.1187 268LYS C59532 6.790 4.922 15.461 -0.0109 -0.1910 -0.4329 268LYS O59533 6.687 4.858 15.439 -0.3807 1.0921 -0.3614 269ALA N59534 6.826 4.962 15.589 -0.2168 0.4684 0.5260 269ALA HN59535 6.911 5.014 15.597 1.0710 -1.5486 0.6547 269ALA CA59536 6.722 4.962 15.689 0.1563 -0.1637 -0.4896 269ALA HA59537 6.677 4.865 15.695 -1.1432 0.4584 0.2813 269ALA CB59538 6.771 4.970 15.831 0.4434 -0.3191 0.6189 269ALA HB159539 6.690 4.949 15.905 2.0975 0.6386 2.8276 269ALA HB259540 6.798 5.077 15.847 -0.4933 0.0195 0.0117 269ALA HB359541 6.862 4.908 15.843 0.0273 -0.8187 1.3334 269ALA C59542 6.611 5.066 15.663 -0.6221 0.2611 -0.4588 269ALA O59543 6.634 5.185 15.639 0.5447 -0.0898 -0.0020 270LEU N59544 6.485 5.016 15.676 0.0736 0.0797 -0.1624 270LEU HN59545 6.474 4.921 15.701 -1.5355 0.7174 1.8053 270LEU CA59546 6.375 5.093 15.630 0.4900 0.0029 -0.2299 270LEU HA59547 6.413 5.187 15.592 0.5412 0.5472 1.1043 270LEU CB59548 6.293 5.026 15.521 0.3764 0.0970 -0.2540 270LEU HB159549 6.191 5.065 15.504 0.5409 -0.4239 -3.0534 270LEU HB259550 6.295 4.915 15.527 -2.2164 -0.0469 -0.8091 270LEU CG59551 6.369 5.042 15.388 0.4948 0.2936 -0.3090 270LEU HG59552 6.478 5.022 15.398 0.1518 -1.8709 -0.6111 270LEU CD159553 6.316 4.948 15.276 -0.2640 -0.1589 -0.0784 270LEU HD1159554 6.366 4.973 15.180 0.9494 -1.0470 0.3046 270LEU HD1259555 6.207 4.966 15.265 -0.1094 -0.1163 -1.7866 270LEU HD1359556 6.332 4.842 15.303 -2.9175 -0.7685 -0.6468 270LEU CD259557 6.348 5.182 15.336 -0.7084 -0.3721 -0.4579 270LEU HD2159558 6.417 5.195 15.250 0.3582 1.2380 0.5776 270LEU HD2259559 6.379 5.250 15.418 -1.3798 0.1325 -0.6202 270LEU HD2359560 6.242 5.202 15.311 -1.4442 -3.4000 -0.1581 270LEU C59561 6.278 5.128 15.750 -0.0958 -0.3782 0.2325 270LEU O59562 6.231 5.042 15.823 -0.6307 0.0534 -0.2191 271GLY N59563 6.245 5.258 15.757 0.5816 -0.3925 0.1013 271GLY HN59564 6.264 5.325 15.686 -0.2849 0.8336 0.9781 271GLY CA59565 6.154 5.319 15.856 -0.0848 0.2044 0.4605 271GLY HA159566 6.169 5.426 15.860 2.1855 0.0441 -1.4548 271GLY HA259567 6.163 5.290 15.960 0.2624 0.5987 0.5439 271GLY C59568 6.014 5.286 15.813 -0.0444 -0.0542 0.1195 271GLY O59569 5.985 5.195 15.737 0.0420 -0.1981 0.7578 272SER N59570 5.912 5.359 15.865 -0.1798 0.2305 -0.9397 272SER HN59571 5.935 5.417 15.943 0.0922 -1.9992 0.7434 272SER CA59572 5.774 5.325 15.839 0.5627 -0.7333 -0.8725 272SER HA59573 5.761 5.220 15.820 -3.6335 -0.6909 0.7378 272SER CB59574 5.681 5.371 15.962 0.2965 0.1285 0.6467 272SER HB159575 5.582 5.324 15.946 -0.2510 1.4146 0.1384 272SER HB259576 5.664 5.481 15.968 0.5778 0.1156 1.8581 272SER OG59577 5.734 5.310 16.079 -0.4601 0.0631 -0.3466 272SER HG159578 5.821 5.348 16.093 -1.2321 1.7768 0.0448 272SER C59579 5.729 5.397 15.712 -0.5443 0.1517 -0.2731 272SER OT159580 5.627 5.353 15.655 -0.1633 -0.6320 0.7720 272SER OT259581 5.798 5.490 15.668 0.2638 0.1867 0.0762 22ALA N59582 2.362 6.581 15.041 -0.4054 0.2151 -0.2365 22ALA HT159583 2.441 6.645 15.021 -0.5592 1.2919 2.1765 22ALA HT259584 2.296 6.633 15.103 -1.6197 -0.2770 -1.0694 22ALA HT359585 2.310 6.576 14.951 2.2287 2.4683 -2.0219 22ALA CA59586 2.400 6.453 15.107 -0.8958 0.4308 0.7040 22ALA HA59587 2.481 6.424 15.041 -0.3338 0.8356 1.2077 22ALA CB59588 2.462 6.470 15.251 0.3034 -0.1709 0.2498 22ALA HB159589 2.507 6.383 15.303 0.5888 1.5283 3.0816 22ALA HB259590 2.391 6.525 15.317 0.7574 -1.1460 1.6058 22ALA HB359591 2.544 6.544 15.248 1.9428 -1.9244 -0.0217 22ALA C59592 2.289 6.343 15.105 -0.8118 0.4973 0.4417 22ALA O59593 2.194 6.341 15.183 -0.4966 0.2061 0.6308 23PRO N59594 2.304 6.243 15.010 0.1902 -0.4822 -0.1912 23PRO CD59595 2.429 6.216 14.937 -0.1216 -0.0688 0.6166 23PRO HD159596 2.518 6.220 15.002 0.4747 -0.2169 -0.1762 23PRO HD259597 2.448 6.283 14.850 0.3539 1.7168 2.0370 23PRO CA59598 2.222 6.125 15.022 -0.6028 -0.2145 0.0534 23PRO HA59599 2.124 6.170 15.019 0.7507 3.0857 1.2496 23PRO CB59600 2.258 6.049 14.893 -0.7270 0.0531 0.1366 23PRO HB159601 2.210 6.095 14.804 0.4483 -0.7515 -0.9602 23PRO HB259602 2.239 5.939 14.890 0.0881 -0.1697 1.8066 23PRO CG59603 2.409 6.074 14.880 0.3786 0.9242 -0.3489 23PRO HG159604 2.473 5.999 14.931 -0.3362 -1.2733 -2.4776 23PRO HG259605 2.451 6.071 14.777 1.3106 -0.8532 0.0476 23PRO C59606 2.242 6.045 15.156 0.3153 -0.2826 -0.4000 23PRO O59607 2.348 6.059 15.215 0.0952 0.1397 -0.2348 24LEU N59608 2.146 5.951 15.188 0.3769 -0.2844 -0.4251 24LEU HN59609 2.061 5.947 15.136 0.3986 -1.4281 -0.4019 24LEU CA59610 2.154 5.869 15.307 -0.1324 -0.6925 0.1373 24LEU HA59611 2.176 5.932 15.392 2.1617 1.5118 -1.9411 24LEU CB59612 2.031 5.772 15.334 -0.2341 0.1980 0.5768 24LEU HB159613 2.060 5.710 15.422 -1.1169 -1.3502 -0.1759 24LEU HB259614 2.022 5.701 15.249 -1.6649 -0.2935 1.1192 24LEU CG59615 1.899 5.838 15.363 -0.2653 0.0917 0.3063 24LEU HG59616 1.894 5.915 15.283 0.4670 -2.0775 -1.9328 24LEU CD159617 1.781 5.736 15.351 -0.1840 0.0021 0.3285 24LEU HD1159618 1.769 5.693 15.249 -0.2780 1.6052 -0.3654 24LEU HD1259619 1.685 5.782 15.383 -0.7575 -0.2418 -0.9873 24LEU HD1359620 1.790 5.653 15.424 -1.2572 -0.1272 0.3279 24LEU CD259621 1.903 5.901 15.504 -0.2804 -0.4267 -0.1252 24LEU HD2159622 1.802 5.934 15.538 -0.8158 -0.1870 -1.8408 24LEU HD2259623 1.975 5.985 15.514 -2.0631 1.3315 -1.3761 24LEU HD2359624 1.937 5.819 15.570 -1.6214 0.5478 1.9038 24LEU C59625 2.271 5.773 15.317 0.1401 0.1680 -0.0429 24LEU O59626 2.330 5.757 15.426 0.0670 -0.7213 -0.0984 25PHE N59627 2.316 5.718 15.202 -0.1531 0.4270 0.1673 25PHE HN59628 2.274 5.740 15.114 0.5772 -1.3583 -0.6815 25PHE CA59629 2.437 5.638 15.185 1.3262 -0.4927 -0.2325 25PHE HA59630 2.524 5.675 15.238 2.4919 0.2637 -2.5096 25PHE CB59631 2.407 5.504 15.243 -0.2523 0.5210 -0.0098 25PHE HB159632 2.376 5.516 15.349 -2.1582 -1.3450 -0.2831 25PHE HB259633 2.501 5.445 15.248 0.0385 1.0668 1.5818 25PHE CG59634 2.293 5.428 15.166 0.3786 0.1170 -0.3287 25PHE CD159635 2.314 5.372 15.046 -0.7185 0.3538 0.5901 25PHE HD159636 2.413 5.369 15.004 -1.0014 3.6224 -0.5850 25PHE CE159637 2.208 5.320 14.971 -0.7770 0.2465 0.2604 25PHE HE159638 2.234 5.280 14.875 -0.4454 -1.3967 0.9933 25PHE CZ59639 2.075 5.324 15.017 0.5851 0.6081 -0.5310 25PHE HZ59640 2.008 5.267 14.955 1.7363 -0.5861 -0.7308 25PHE CD259641 2.163 5.429 15.220 0.2659 -0.4757 -0.2644 25PHE HD259642 2.147 5.471 15.318 -0.8616 0.3745 -0.7871 25PHE CE259643 2.049 5.383 15.144 0.5520 0.3744 -0.0404 25PHE HE259644 1.950 5.392 15.188 1.2413 0.2138 1.6411 25PHE C59645 2.460 5.645 15.040 0.2343 0.7385 -0.4315 25PHE O59646 2.373 5.672 14.962 0.2530 -0.5627 -0.6409 26ASP N59647 2.571 5.597 14.995 0.0364 0.2596 -0.4421 26ASP HN59648 2.646 5.560 15.050 -1.7604 -2.0581 0.6350 26ASP CA59649 2.589 5.592 14.858 -0.3892 0.6325 0.5417 26ASP HA59650 2.499 5.561 14.806 -0.4524 -0.6829 1.3856 26ASP CB59651 2.626 5.729 14.792 0.6057 -0.2358 -0.1910 26ASP HB159652 2.540 5.798 14.801 0.0858 -1.0546 1.7532 26ASP HB259653 2.637 5.718 14.683 -0.0346 -2.1990 -0.0849 26ASP CG59654 2.745 5.805 14.844 0.0656 0.6435 0.3489 26ASP OD159655 2.757 5.826 14.965 -0.1248 -0.0938 0.1168 26ASP OD259656 2.836 5.835 14.762 -0.8284 -0.0880 -0.0241 26ASP C59657 2.687 5.472 14.834 -0.2300 -0.2358 0.0300 26ASP O59658 2.661 5.357 14.868 0.1569 0.5681 0.0232 27VAL N59659 2.803 5.499 14.766 -0.4935 0.0368 0.0657 27VAL HN59660 2.821 5.594 14.741 1.1086 -0.3923 -0.5603 27VAL CA59661 2.870 5.392 14.701 -0.9823 -0.0567 -0.3725 27VAL HA59662 2.792 5.337 14.651 -0.7856 0.0645 -0.8121 27VAL CB59663 2.957 5.435 14.589 -0.1531 -0.3902 0.2601 27VAL HB59664 2.997 5.341 14.546 -2.0704 -1.6389 1.0982 27VAL CG159665 2.870 5.504 14.479 0.0119 0.1595 -0.2024 27VAL HG1159666 2.834 5.606 14.504 1.1236 0.8320 -1.2245 27VAL HG1259667 2.774 5.451 14.461 0.4557 -1.1335 0.9757 27VAL HG1359668 2.931 5.507 14.386 -2.4300 0.1971 -1.8941 27VAL CG259669 3.068 5.530 14.635 0.8985 -0.8313 0.9764 27VAL HG2159670 3.130 5.553 14.546 0.2547 0.3607 0.8207 27VAL HG2259671 3.140 5.481 14.704 3.1836 -1.7161 -1.8264 27VAL HG2359672 3.021 5.621 14.679 -1.2536 -2.1381 1.5369 27VAL C59673 2.941 5.301 14.796 -0.2434 0.2637 0.1626 27VAL O59674 2.955 5.178 14.778 0.2906 0.8601 -0.0720 28GLY N59675 2.987 5.357 14.915 0.3760 -0.2121 -0.1327 28GLY HN59676 2.954 5.450 14.930 -2.1544 -1.3310 1.9356 28GLY CA59677 3.057 5.289 15.019 -0.4964 -0.0727 -0.7521 28GLY HA159678 3.098 5.358 15.091 1.8376 -1.7846 -0.3106 28GLY HA259679 3.131 5.234 14.962 -0.3311 2.7635 -3.5731 28GLY C59680 2.976 5.187 15.089 -0.7431 -0.2427 0.1021 28GLY O59681 3.033 5.089 15.136 0.2402 0.1454 -0.3891 29GLU N59682 2.847 5.220 15.102 0.6084 0.3631 0.1186 29GLU HN59683 2.809 5.309 15.079 -2.5851 -0.4634 1.5734 29GLU CA59684 2.763 5.133 15.186 -0.3546 0.0318 -0.9785 29GLU HA59685 2.831 5.086 15.254 0.8397 0.2207 -2.0109 29GLU CB59686 2.664 5.221 15.257 -0.1086 -0.1108 0.1275 29GLU HB159687 2.608 5.153 15.324 0.0303 -0.6755 -0.3268 29GLU HB259688 2.604 5.277 15.182 0.2782 -1.6402 -1.3670 29GLU CG59689 2.728 5.331 15.347 0.2208 0.2113 -0.8489 29GLU HG159690 2.788 5.282 15.426 -2.0459 0.6612 1.2854 29GLU HG259691 2.639 5.373 15.400 -0.7397 -1.2103 -1.2972 29GLU CD59692 2.810 5.447 15.287 -0.0323 0.0355 -0.4303 29GLU OE159693 2.749 5.531 15.211 -0.2912 -0.3580 -0.3803 29GLU OE259694 2.935 5.446 15.311 0.1150 0.1629 0.4060 29GLU C59695 2.702 5.014 15.112 -0.6043 0.1063 0.5405 29GLU O59696 2.649 4.920 15.173 -0.0926 -0.4666 0.3569 30LEU N59697 2.714 5.007 14.979 -0.9794 -0.0139 0.3640 30LEU HN59698 2.761 5.081 14.932 0.0066 -0.4834 0.5923 30LEU CA59699 2.686 4.886 14.896 0.2317 -0.1966 -0.2646 30LEU HA59700 2.613 4.830 14.952 0.6139 0.3049 0.7585 30LEU CB59701 2.621 4.936 14.764 0.7086 -1.4113 1.2615 30LEU HB159702 2.597 4.860 14.686 -2.4463 -1.2069 1.9049 30LEU HB259703 2.710 4.987 14.721 0.1187 -1.8321 -0.5549 30LEU CG59704 2.501 5.034 14.781 1.1868 -0.5279 -0.2618 30LEU HG59705 2.522 5.105 14.863 -1.6125 0.4529 -0.2807 30LEU CD159706 2.472 5.118 14.656 -1.0325 0.6046 0.0267 30LEU HD1159707 2.553 5.188 14.628 0.1638 -1.3257 -1.6181 30LEU HD1259708 2.387 5.189 14.668 -1.1227 0.3089 1.2538 30LEU HD1359709 2.445 5.057 14.567 -1.0797 0.7976 -0.0927 30LEU CD259710 2.370 4.962 14.816 0.6336 0.0104 0.4459 30LEU HD2159711 2.290 5.036 14.834 -1.3783 -1.7081 -0.9714 30LEU HD2259712 2.388 4.918 14.917 0.8750 -2.1944 -0.4913 30LEU HD2359713 2.341 4.885 14.741 0.3592 -1.1411 1.6935 30LEU C59714 2.803 4.789 14.875 0.0010 0.3022 0.2108 30LEU O59715 2.788 4.685 14.807 0.5268 -0.1859 -0.3936 31LYS N59716 2.925 4.819 14.938 0.6894 0.5592 0.2141 31LYS HN59717 2.936 4.903 14.989 -1.3720 1.2179 -0.3225 31LYS CA59718 3.039 4.731 14.927 -0.2977 1.0344 -0.1848 31LYS HA59719 3.037 4.664 14.842 1.1639 -1.4211 1.5755 31LYS CB59720 3.172 4.808 14.907 0.0729 -0.3173 -0.2375 31LYS HB159721 3.257 4.738 14.893 -0.1264 -0.5371 -0.3515 31LYS HB259722 3.188 4.869 14.998 -0.8659 0.5007 -0.6063 31LYS CG59723 3.162 4.914 14.798 -0.1339 0.8205 0.3400 31LYS HG159724 3.258 4.969 14.805 0.3236 -0.0819 1.4516 31LYS HG259725 3.078 4.985 14.811 -1.3117 0.1844 -2.8006 31LYS CD59726 3.131 4.846 14.663 0.5703 0.1247 -0.4135 31LYS HD159727 3.028 4.804 14.664 0.8226 -0.5249 1.0311 31LYS HD259728 3.195 4.755 14.659 1.4534 0.6971 0.3141 31LYS CE59729 3.170 4.925 14.538 -0.3141 -0.4438 -0.3897 31LYS HE159730 3.145 4.873 14.443 2.5017 -0.8261 -1.0061 31LYS HE259731 3.278 4.943 14.552 -0.8411 0.5768 3.6839 31LYS NZ59732 3.121 5.060 14.533 0.1030 0.1587 -0.1902 31LYS HZ159733 3.017 5.066 14.528 0.0669 -0.9362 -3.4346 31LYS HZ259734 3.158 5.105 14.447 1.1071 0.9175 0.6164 31LYS HZ359735 3.163 5.103 14.618 1.5248 -0.9161 -0.3262 31LYS C59736 3.043 4.639 15.053 -0.0891 -0.2627 -0.1131 31LYS O59737 3.119 4.653 15.146 0.0821 0.3315 -0.0652 32LEU N59738 2.946 4.545 15.052 0.9445 0.0259 -0.5446 32LEU HN59739 2.900 4.528 14.965 0.0114 -1.6954 0.2533 32LEU CA59740 2.895 4.474 15.164 -0.1163 0.5132 0.4511 32LEU HA59741 2.865 4.551 15.234 -0.3818 1.7439 -0.9642 32LEU CB59742 2.774 4.393 15.148 0.4641 0.0370 -0.6430 32LEU HB159743 2.759 4.330 15.239 0.0148 -0.9427 -1.3822 32LEU HB259744 2.790 4.323 15.064 1.2042 -0.6173 0.0233 32LEU CG59745 2.643 4.477 15.117 -0.1200 0.3675 0.1165 32LEU HG59746 2.660 4.528 15.019 3.2339 0.4466 0.6259 32LEU CD159747 2.523 4.381 15.101 0.4623 -0.0271 1.0369 32LEU HD1159748 2.434 4.425 15.052 0.9781 -0.2790 -0.1690 32LEU HD1259749 2.494 4.335 15.198 -0.0972 -2.0834 -0.0600 32LEU HD1359750 2.552 4.305 15.025 -1.1684 3.0723 -3.0339 32LEU CD259751 2.610 4.579 15.219 0.0506 -0.2329 -0.3354 32LEU HD2159752 2.509 4.623 15.202 -0.5344 -1.2534 0.3837 32LEU HD2259753 2.688 4.658 15.224 -0.0329 -0.0445 -1.6428 32LEU HD2359754 2.612 4.544 15.324 1.7543 -0.8901 -0.5574 32LEU C59755 3.004 4.389 15.238 -0.5585 -0.0506 -0.2158 32LEU O59756 3.007 4.380 15.357 0.0246 0.2367 -0.4027 33TRP N59757 3.101 4.330 15.174 0.0829 -0.4703 -0.2934 33TRP HN59758 3.102 4.332 15.074 -0.8079 1.4705 -0.3056 33TRP CA59759 3.206 4.252 15.225 0.6081 0.8332 -0.2528 33TRP HA59760 3.160 4.179 15.290 -0.2545 0.8611 -0.8234 33TRP CB59761 3.274 4.159 15.121 -0.4123 -0.2980 0.0277 33TRP HB159762 3.294 4.206 15.022 -1.2796 -1.7838 -0.8920 33TRP HB259763 3.202 4.080 15.091 -0.3771 -0.7390 1.0547 33TRP CG59764 3.409 4.087 15.147 -0.0839 0.0504 -0.3820 33TRP CD159765 3.424 3.957 15.190 0.2675 -0.0837 -0.1214 33TRP HD159766 3.343 3.886 15.178 2.1136 -2.5642 1.2916 33TRP NE159767 3.556 3.923 15.210 0.2432 -0.1018 0.4453 33TRP HE159768 3.593 3.839 15.242 0.1046 -1.3551 -2.3905 33TRP CE259769 3.628 4.025 15.168 -0.0808 -0.0256 -0.2741 33TRP CD259770 3.543 4.134 15.138 -0.7303 -0.0863 0.4098 33TRP CE359771 3.600 4.258 15.100 0.2055 0.2939 -0.1346 33TRP HE359772 3.538 4.345 15.085 -1.1837 -0.2269 2.0138 33TRP CZ359773 3.739 4.259 15.090 -0.6580 -0.3122 0.8222 33TRP HZ359774 3.784 4.355 15.072 -0.3033 -0.6489 -0.1323 33TRP CZ259775 3.765 4.033 15.152 0.0130 0.2940 0.4672 33TRP HZ259776 3.826 3.947 15.178 0.5224 0.6460 0.4550 33TRP CH259777 3.822 4.153 15.117 0.1568 0.2615 -1.0203 33TRP HH259778 3.929 4.165 15.115 0.0907 0.8730 -0.9889 33TRP C59779 3.301 4.333 15.311 -0.1646 0.0738 -0.4501 33TRP O59780 3.320 4.307 15.437 0.1646 0.3193 -0.1774 34SER N59781 3.353 4.449 15.254 0.6477 0.0571 -0.0576 34SER HN59782 3.340 4.474 15.159 0.1067 0.3454 0.0850 34SER CA59783 3.432 4.542 15.330 0.4094 -0.2332 -0.3585 34SER HA59784 3.498 4.487 15.394 -0.6171 0.0200 0.9661 34SER CB59785 3.509 4.647 15.238 -0.2692 0.3000 0.1525 34SER HB159786 3.559 4.734 15.286 -0.4870 0.7137 -0.3450 34SER HB259787 3.434 4.694 15.170 1.3062 1.7969 -0.6416 34SER OG59788 3.620 4.582 15.169 0.4812 0.3560 0.1033 34SER HG159789 3.609 4.605 15.076 3.9635 0.4598 -0.4299 34SER C59790 3.359 4.617 15.431 1.5534 -0.6276 -0.3771 34SER O59791 3.407 4.649 15.538 -0.4471 -0.4054 -0.4545 35PHE N59792 3.230 4.659 15.410 0.6304 -0.1102 0.0295 35PHE HN59793 3.192 4.627 15.324 -0.5323 -0.9981 0.8234 35PHE CA59794 3.151 4.738 15.497 0.1398 -0.8966 0.0523 35PHE HA59795 3.215 4.812 15.544 -0.6275 -0.4264 0.3727 35PHE CB59796 3.031 4.813 15.427 0.9741 -0.7031 -1.0132 35PHE HB159797 2.966 4.743 15.371 0.0745 -2.6814 2.2243 35PHE HB259798 3.082 4.880 15.355 -0.7752 0.5592 -1.1160 35PHE CG59799 2.938 4.899 15.515 0.1980 -0.4806 0.1411 35PHE CD159800 2.993 4.981 15.624 0.3317 0.6172 -0.2664 35PHE HD159801 3.091 4.955 15.662 0.2451 -2.5316 -1.8523 35PHE CE159802 2.909 5.067 15.695 0.6119 0.5019 -0.0670 35PHE HE159803 2.951 5.130 15.772 0.7422 -0.8082 0.9731 35PHE CZ59804 2.778 5.093 15.651 0.0967 -0.0972 0.6501 35PHE HZ59805 2.707 5.154 15.704 -1.4671 -1.2889 0.0060 35PHE CD259806 2.804 4.917 15.480 -0.1594 0.4196 0.5765 35PHE HD259807 2.753 4.860 15.403 -1.1519 3.3883 -1.1306 35PHE CE259808 2.723 5.018 15.546 0.4387 -0.0063 0.4857 35PHE HE259809 2.624 5.038 15.507 -0.0089 -3.6154 -0.5536 35PHE C59810 3.112 4.666 15.620 0.1120 0.7429 -0.2474 35PHE O59811 3.119 4.719 15.730 0.0134 -0.1301 0.3612 36PHE N59812 3.065 4.540 15.606 -0.2555 0.4610 0.2373 36PHE HN59813 3.061 4.505 15.513 1.3813 -0.5053 0.4926 36PHE CA59814 3.047 4.456 15.725 0.0340 0.1831 -0.3513 36PHE HA59815 2.977 4.493 15.798 2.0195 0.2520 1.6311 36PHE CB59816 3.001 4.313 15.677 0.3526 -0.3257 0.6197 36PHE HB159817 3.011 4.236 15.756 -0.2060 0.5744 1.6067 36PHE HB259818 3.066 4.286 15.591 -1.2928 1.7078 -1.4268 36PHE CG59819 2.855 4.308 15.623 0.1170 -0.3271 -0.2791 36PHE CD159820 2.765 4.409 15.650 0.3390 -0.3281 0.5715 36PHE HD159821 2.793 4.495 15.708 -0.9721 -1.3895 2.9264 36PHE CE159822 2.639 4.413 15.590 -0.3197 0.5114 -0.3974 36PHE HE159823 2.582 4.492 15.636 -0.2000 -0.1600 0.9532 36PHE CZ59824 2.591 4.310 15.512 -0.7623 -0.8240 0.1043 36PHE HZ59825 2.490 4.313 15.474 -0.9671 5.0345 0.1418 36PHE CD259826 2.815 4.213 15.529 -0.0661 0.3128 -0.1421 36PHE HD259827 2.877 4.128 15.508 1.0877 1.1331 -0.1156 36PHE CE259828 2.681 4.207 15.485 -0.9560 0.4442 -0.5878 36PHE HE259829 2.652 4.125 15.421 0.7640 -0.4328 -0.2946 36PHE C59830 3.174 4.439 15.815 0.0231 0.2507 -0.5312 36PHE O59831 3.160 4.443 15.936 -0.0137 -0.4046 -0.2130 37ARG N59832 3.289 4.424 15.749 0.1500 0.5946 0.0860 37ARG HN59833 3.279 4.428 15.650 0.7551 -2.4263 -0.1943 37ARG CA59834 3.419 4.413 15.812 0.0362 -0.5755 -0.2098 37ARG HA59835 3.406 4.344 15.894 -0.1611 0.3656 0.5704 37ARG CB59836 3.519 4.332 15.717 -0.4983 -0.6383 -0.2901 37ARG HB159837 3.622 4.324 15.757 -0.6773 -0.8424 0.1311 37ARG HB259838 3.523 4.383 15.618 1.4480 -1.8651 -0.9153 37ARG CG59839 3.471 4.185 15.696 -0.2785 -0.5244 0.6688 37ARG HG159840 3.366 4.196 15.658 0.2008 -2.1769 -1.3085 37ARG HG259841 3.476 4.130 15.792 -1.7622 -1.5133 0.2189 37ARG CD59842 3.547 4.118 15.578 0.6031 -0.3125 -0.6619 37ARG HD159843 3.655 4.116 15.604 0.0144 -1.2861 2.0831 37ARG HD259844 3.535 4.173 15.482 -1.0908 -1.4541 -1.1448 37ARG NE59845 3.500 3.971 15.577 0.3314 -0.0157 0.0474 37ARG HE59846 3.548 3.898 15.625 1.0638 0.6546 0.3615 37ARG CZ59847 3.377 3.933 15.539 0.2891 0.2634 0.2132 37ARG NH159848 3.347 3.805 15.558 0.1751 1.1006 0.5651 37ARG HH1159849 3.418 3.739 15.579 -0.9223 -0.7169 -1.0724 37ARG HH1259850 3.261 3.765 15.524 -0.6571 0.9512 2.6987 37ARG NH259851 3.285 4.018 15.493 0.1369 0.7334 0.2161 37ARG HH2159852 3.301 4.116 15.478 -1.7951 0.9080 -1.0551 37ARG HH2259853 3.203 3.980 15.450 0.5518 -1.2138 1.0304 37ARG C59854 3.472 4.541 15.872 -0.3338 0.0428 -0.6280 37ARG O59855 3.528 4.547 15.981 -0.3971 0.2445 -0.1066 38ALA N59856 3.430 4.659 15.814 -0.1255 1.0330 0.2099 38ALA HN59857 3.386 4.655 15.725 0.2683 -2.3502 0.0390 38ALA CA59858 3.456 4.786 15.874 0.1800 -0.2341 -0.1376 38ALA HA59859 3.558 4.781 15.908 -0.1833 0.4602 1.1511 38ALA CB59860 3.410 4.905 15.782 0.0100 -0.4213 0.4763 38ALA HB159861 3.474 4.934 15.696 -1.3468 -1.0927 -0.8303 38ALA HB259862 3.399 5.002 15.835 2.0196 0.4047 -0.5144 38ALA HB359863 3.310 4.875 15.741 0.1334 -0.6292 0.3226 38ALA C59864 3.388 4.809 16.007 0.0384 -0.5136 -0.0317 38ALA O59865 3.450 4.862 16.098 0.2919 -0.2278 0.4056 39LEU N59866 3.262 4.762 16.021 -0.2271 -0.5441 -0.4645 39LEU HN59867 3.224 4.715 15.942 0.7829 -1.4015 -0.4643 39LEU CA59868 3.189 4.773 16.146 0.7264 0.8121 0.1310 39LEU HA59869 3.191 4.875 16.182 -0.6959 1.3727 -1.2680 39LEU CB59870 3.047 4.714 16.136 -0.5292 0.1876 -0.4517 39LEU HB159871 2.987 4.744 16.224 -2.5919 -1.4596 -1.2028 39LEU HB259872 3.061 4.604 16.134 0.1611 0.1542 2.1846 39LEU CG59873 2.954 4.757 16.027 -0.4843 0.5479 -0.2095 39LEU HG59874 3.013 4.742 15.934 1.1936 -0.1777 0.9259 39LEU CD159875 2.820 4.681 16.024 -0.6736 0.0453 -0.2811 39LEU HD1159876 2.755 4.714 15.940 0.8975 4.9092 0.1277 39LEU HD1259877 2.760 4.688 16.118 -0.3664 -1.0354 0.0166 39LEU HD1359878 2.844 4.573 16.010 1.4749 0.2129 1.6476 39LEU CD259879 2.927 4.909 16.047 -0.4751 -0.7250 -0.2026 39LEU HD2159880 2.874 4.955 15.962 -1.6398 0.7334 1.2484 39LEU HD2259881 3.010 4.977 16.078 -0.0735 -0.4143 -1.8901 39LEU HD2359882 2.847 4.917 16.124 -0.6892 1.6443 -0.6118 39LEU C59883 3.256 4.698 16.257 0.4915 0.6929 0.9743 39LEU O59884 3.288 4.746 16.364 -0.6073 -0.0219 -0.1432 40ILE N59885 3.290 4.575 16.226 -0.2743 0.8068 0.3566 40ILE HN59886 3.263 4.529 16.142 -1.5971 0.8368 0.7471 40ILE CA59887 3.365 4.480 16.317 0.2239 -0.2389 0.7003 40ILE HA59888 3.315 4.480 16.413 1.6176 1.1459 1.4740 40ILE CB59889 3.383 4.342 16.244 -0.2254 0.5456 -0.2522 40ILE HB59890 3.427 4.366 16.145 1.9053 -1.1604 0.2130 40ILE CG259891 3.484 4.250 16.317 0.4804 -0.7433 0.4451 40ILE HG2159892 3.482 4.157 16.257 0.7400 0.1911 -1.0606 40ILE HG2259893 3.461 4.244 16.425 0.9304 3.2647 0.9131 40ILE HG2359894 3.591 4.277 16.301 0.6956 -1.8203 -0.0490 40ILE CG159895 3.250 4.267 16.229 0.0362 -0.0818 1.1953 40ILE HG1159896 3.271 4.163 16.195 0.2452 1.3954 -4.0659 40ILE HG1259897 3.193 4.309 16.144 0.4562 -0.9120 0.4778 40ILE CD59898 3.160 4.275 16.351 -0.1390 -0.1638 -0.7434 40ILE HD159899 3.073 4.206 16.350 0.7996 -1.3835 -0.7307 40ILE HD259900 3.119 4.377 16.365 2.4247 1.0125 -1.3279 40ILE HD359901 3.211 4.248 16.446 -0.6420 0.7552 -0.2033 40ILE C59902 3.502 4.528 16.357 0.7972 -0.9984 -0.2822 40ILE O59903 3.541 4.519 16.472 0.1197 -0.4301 0.6037 41ALA N59904 3.575 4.589 16.262 -0.6948 -0.0492 0.3457 41ALA HN59905 3.541 4.595 16.168 -1.3308 0.5043 0.6015 41ALA CA59906 3.701 4.648 16.297 0.0309 -0.3649 -0.9384 41ALA HA59907 3.762 4.571 16.342 -2.4723 -0.9062 1.8786 41ALA CB59908 3.763 4.721 16.182 0.3131 -0.2454 0.2004 41ALA HB159909 3.796 4.661 16.095 -2.7824 -0.0025 -1.2607 41ALA HB259910 3.849 4.784 16.215 -1.4918 1.6452 1.4787 41ALA HB359911 3.692 4.790 16.132 -0.4308 0.1577 1.7339 41ALA C59912 3.677 4.757 16.403 0.3958 -0.0549 0.1775 41ALA O59913 3.743 4.752 16.508 0.0411 0.0310 -0.4622 42GLU N59914 3.574 4.847 16.379 -0.9460 -0.6653 0.8914 42GLU HN59915 3.522 4.840 16.295 -0.4610 -0.9747 0.6118 42GLU CA59916 3.555 4.961 16.471 -0.4161 -0.3877 0.1452 42GLU HA59917 3.647 5.016 16.480 0.3038 -1.7636 1.7469 42GLU CB59918 3.437 5.048 16.418 -0.7667 -0.4004 0.7080 42GLU HB159919 3.404 5.113 16.501 -1.4889 -0.1218 0.2076 42GLU HB259920 3.356 4.989 16.371 -0.1718 0.1498 -1.0960 42GLU CG59921 3.482 5.138 16.295 0.6294 -0.0416 0.2995 42GLU HG159922 3.392 5.180 16.246 0.2407 -1.7388 -0.5183 42GLU HG259923 3.533 5.072 16.222 -0.6677 -1.5341 0.6742 42GLU CD59924 3.582 5.254 16.323 -0.9486 -0.2240 0.0216 42GLU OE159925 3.556 5.332 16.416 0.4235 0.1883 -0.3443 42GLU OE259926 3.689 5.264 16.250 -0.2372 -0.3851 -0.1344 42GLU C59927 3.516 4.908 16.615 -0.2844 -0.0776 0.5858 42GLU O59928 3.583 4.942 16.713 -0.0136 0.3482 0.1579 43PHE N59929 3.428 4.808 16.619 0.3315 -0.0439 0.1884 43PHE HN59930 3.374 4.781 16.539 -0.4363 -2.9704 1.5282 43PHE CA59931 3.391 4.723 16.734 -0.2946 0.0768 0.1528 43PHE HA59932 3.331 4.791 16.793 -0.6835 -0.4538 0.3782 43PHE CB59933 3.301 4.609 16.676 0.4987 0.3879 0.6062 43PHE HB159934 3.363 4.561 16.597 1.5714 -0.2107 1.7690 43PHE HB259935 3.203 4.647 16.642 1.0238 -0.1819 -1.7364 43PHE CG59936 3.269 4.489 16.776 -0.0936 -0.2097 -0.1935 43PHE CD159937 3.205 4.524 16.897 -0.3006 -0.0345 0.6729 43PHE HD159938 3.179 4.628 16.912 -0.4834 0.1437 -0.7460 43PHE CE159939 3.162 4.424 16.988 -0.7651 -0.4714 -0.0225 43PHE HE159940 3.128 4.445 17.088 1.4206 -0.2432 0.7374 43PHE CZ59941 3.182 4.287 16.951 0.0486 -0.7939 -0.5448 43PHE HZ59942 3.146 4.214 17.022 -1.1733 1.1206 0.9209 43PHE CD259943 3.289 4.360 16.746 0.1622 0.0126 0.4416 43PHE HD259944 3.331 4.334 16.650 0.0073 -2.6154 1.0091 43PHE CE259945 3.255 4.257 16.834 0.2003 -0.2308 -0.7621 43PHE HE259946 3.277 4.152 16.823 0.3436 -0.3189 0.2328 43PHE C59947 3.512 4.674 16.814 0.0993 0.9625 -0.5729 43PHE O59948 3.527 4.711 16.931 -0.6985 0.2346 -0.4993 44ILE N59949 3.598 4.589 16.751 -0.1437 -0.4530 0.1203 44ILE HN59950 3.572 4.577 16.656 -2.3622 1.3289 0.3812 44ILE CA59951 3.707 4.516 16.808 -0.3565 0.0674 0.1039 44ILE HA59952 3.677 4.461 16.896 -0.0577 -0.0151 0.1534 44ILE CB59953 3.757 4.413 16.700 0.4678 -0.0374 -0.0648 44ILE HB59954 3.769 4.470 16.605 0.7975 1.1635 0.6697 44ILE CG259955 3.903 4.357 16.736 -0.0749 -0.1038 0.2985 44ILE HG2159956 3.979 4.437 16.742 0.3379 -0.3543 -1.1138 44ILE HG2259957 3.929 4.280 16.660 0.3893 0.4595 -0.1259 44ILE HG2359958 3.891 4.301 16.831 1.7291 0.4144 0.8667 44ILE CG159959 3.653 4.303 16.680 -0.2226 0.2094 -0.3996 44ILE HG1159960 3.694 4.230 16.607 -0.9917 -1.9288 1.1958 44ILE HG1259961 3.558 4.345 16.642 0.4779 1.4308 -0.8754 44ILE CD59962 3.625 4.212 16.804 -0.1409 0.9588 -0.1822 44ILE HD159963 3.575 4.275 16.881 -0.2688 1.4088 -0.6278 44ILE HD259964 3.717 4.164 16.844 -1.0043 -0.3034 0.3314 44ILE HD359965 3.556 4.131 16.773 0.7488 0.7728 -1.7989 44ILE C59966 3.815 4.613 16.845 0.7265 0.0457 -0.2819 44ILE O59967 3.870 4.600 16.952 -0.3896 -0.2324 0.3183 45ALA N59968 3.844 4.714 16.766 -0.4781 -0.5624 -0.0359 45ALA HN59969 3.791 4.722 16.682 -1.9266 0.1992 0.9065 45ALA CA59970 3.930 4.826 16.797 0.6306 0.5207 0.2390 45ALA HA59971 4.022 4.774 16.816 -2.4409 -5.5296 0.7969 45ALA CB59972 3.953 4.922 16.680 0.2272 0.4651 0.0028 45ALA HB159973 3.860 4.964 16.637 0.8247 -0.6447 -2.6091 45ALA HB259974 4.009 4.865 16.602 -0.1030 0.0094 0.0963 45ALA HB359975 4.018 5.009 16.703 0.8297 0.0177 0.0322 45ALA C59976 3.896 4.911 16.911 0.4666 -0.8098 -0.0603 45ALA O59977 3.975 4.947 16.993 -0.1502 -0.8320 -0.2617 46THR N59978 3.771 4.944 16.932 -1.3610 0.0587 0.6504 46THR HN59979 3.710 4.911 16.860 0.5219 0.3066 -1.1247 46THR CA59980 3.717 5.012 17.046 0.3981 -0.0576 -0.2606 46THR HA59981 3.787 5.092 17.066 0.6201 -0.4786 0.7089 46THR CB59982 3.581 5.069 17.028 0.2278 -0.2436 0.0682 46THR HB59983 3.505 4.989 17.030 -0.8544 0.7593 1.9601 46THR OG159984 3.574 5.139 16.905 -0.4439 0.0709 0.8479 46THR HG159985 3.594 5.076 16.836 1.4707 0.4584 0.9975 46THR CG259986 3.564 5.178 17.131 0.3377 -0.6590 0.4928 46THR HG2159987 3.639 5.257 17.111 1.6900 -2.3523 -1.6266 46THR HG2259988 3.578 5.138 17.233 2.8181 2.5140 1.5459 46THR HG2359989 3.468 5.234 17.122 -0.3201 -1.8674 -0.3317 46THR C59990 3.717 4.927 17.169 -0.2345 0.0550 -0.3869 46THR O59991 3.739 4.975 17.283 -0.1689 0.0677 -0.4260 47LEU N59992 3.708 4.793 17.148 0.5548 -0.6115 -0.4496 47LEU HN59993 3.691 4.755 17.058 0.2264 -2.1052 0.2212 47LEU CA59994 3.724 4.697 17.261 -0.3103 -0.0692 0.7374 47LEU HA59995 3.645 4.726 17.329 -2.4064 -0.8313 -1.2566 47LEU CB59996 3.678 4.556 17.215 0.0945 -1.0328 1.1218 47LEU HB159997 3.754 4.511 17.148 1.1397 -0.5573 1.9540 47LEU HB259998 3.578 4.568 17.169 0.7673 2.4724 0.2724 47LEU CG59999 3.659 4.444 17.317 -0.5985 -0.8318 -0.4903 47LEU HG60000 3.582 4.478 17.390 -0.6056 1.8391 -1.6297 47LEU CD160001 3.598 4.329 17.242 -0.3148 0.6088 0.1955 47LEU HD1160002 3.574 4.254 17.320 -3.1103 1.4051 0.2020 47LEU HD1260003 3.666 4.287 17.165 0.2297 0.2005 0.8901 47LEU HD1360004 3.503 4.355 17.191 -2.5262 -3.4309 1.8762 47LEU CD260005 3.786 4.391 17.383 0.5660 0.1038 -0.2851 47LEU HD2160006 3.863 4.372 17.305 1.4826 -1.6244 0.9681 47LEU HD2260007 3.755 4.296 17.430 -0.1715 1.6107 2.5147 47LEU HD2360008 3.818 4.459 17.466 -0.9863 1.6999 -0.9346 47LEU C60009 3.862 4.698 17.328 0.3534 -0.4501 0.8486 47LEU O60010 3.873 4.715 17.452 -0.1835 -0.3435 0.1304 48LEU N60011 3.965 4.690 17.237 0.8698 0.4884 0.4601 48LEU HN60012 3.946 4.668 17.142 0.8686 0.2897 0.5066 48LEU CA60013 4.103 4.705 17.274 -0.1840 -0.1650 -0.4955 48LEU HA60014 4.124 4.633 17.352 -0.3334 -2.2656 -2.2888 48LEU CB60015 4.198 4.667 17.165 0.4787 0.0015 0.6908 48LEU HB160016 4.306 4.678 17.191 1.0407 -1.1995 -0.9329 48LEU HB260017 4.186 4.734 17.077 -0.2971 -0.4695 0.4283 48LEU CG60018 4.175 4.526 17.121 0.2040 0.1612 0.2860 48LEU HG60019 4.069 4.512 17.089 -0.0766 0.9144 0.8652 48LEU CD160020 4.257 4.513 16.989 -0.2211 -0.1837 0.1444 48LEU HD1160021 4.209 4.566 16.904 -3.2087 -0.9702 1.2122 48LEU HD1260022 4.261 4.409 16.951 -0.7433 -0.6156 1.2429 48LEU HD1360023 4.363 4.543 17.006 -0.5579 0.7224 0.7217 48LEU CD260024 4.213 4.406 17.216 1.0062 0.1711 0.2474 48LEU HD2160025 4.321 4.410 17.243 1.7791 1.4130 -2.6527 48LEU HD2260026 4.199 4.307 17.169 2.0086 1.1390 -2.2732 48LEU HD2360027 4.151 4.411 17.308 0.6039 -2.2628 0.1548 48LEU C60028 4.140 4.830 17.339 0.8800 -0.0440 0.2775 48LEU O60029 4.206 4.829 17.445 -0.4820 -0.1554 0.1605 49PHE N60030 4.088 4.943 17.283 -0.1018 0.0115 -0.3614 49PHE HN60031 4.035 4.917 17.202 2.6473 -1.8985 -1.6865 49PHE CA60032 4.101 5.080 17.331 -0.6908 -0.7649 -0.6111 49PHE HA60033 4.206 5.104 17.342 -1.1115 0.8442 0.2065 49PHE CB60034 4.027 5.182 17.241 -0.1119 -0.2868 0.0370 49PHE HB160035 3.918 5.162 17.234 -0.7891 2.1845 2.0848 49PHE HB260036 4.088 5.171 17.148 -0.1282 -0.3602 0.0353 49PHE CG60037 4.044 5.334 17.284 -0.8106 0.8819 0.5316 49PHE CD160038 4.175 5.376 17.326 0.3138 0.0433 -0.7320 49PHE HD160039 4.263 5.316 17.309 0.3631 0.7459 -3.2496 49PHE CE160040 4.191 5.495 17.387 -0.6506 -0.6346 0.4325 49PHE HE160041 4.289 5.523 17.422 0.6592 -1.8880 -1.9256 49PHE CZ60042 4.083 5.584 17.414 0.3662 0.0059 0.1389 49PHE HZ60043 4.108 5.672 17.470 0.8993 0.8256 -1.3238 49PHE CD260044 3.937 5.421 17.295 0.3531 0.6473 -0.1432 49PHE HD260045 3.837 5.387 17.273 0.7719 -1.9204 1.4558 49PHE CE260046 3.958 5.542 17.366 -0.5676 -0.1454 -0.4630 49PHE HE260047 3.872 5.605 17.384 -0.5371 0.0510 -0.9910 49PHE C60048 4.046 5.094 17.474 0.0978 -0.2656 0.8069 49PHE O60049 4.118 5.148 17.558 -0.8604 -0.2599 0.0136 50LEU N60050 3.928 5.043 17.511 -0.0833 0.2368 0.3327 50LEU HN60051 3.862 5.013 17.442 -1.5080 -2.2460 2.5735 50LEU CA60052 3.885 5.043 17.646 -0.1472 0.3177 0.0971 50LEU HA60053 3.917 5.137 17.687 0.4262 -1.8206 5.3402 50LEU CB60054 3.731 5.037 17.665 0.1482 0.0864 -0.2804 50LEU HB160055 3.702 5.000 17.766 3.1720 -0.5713 0.4635 50LEU HB260056 3.675 4.972 17.594 -0.3065 2.2870 -2.0542 50LEU CG60057 3.662 5.178 17.647 0.2639 0.1587 -0.5040 50LEU HG60058 3.551 5.175 17.635 0.2384 -0.7676 -0.1277 50LEU CD160059 3.696 5.273 17.769 -0.5381 0.3370 0.2906 50LEU HD1160060 3.642 5.369 17.762 -0.1790 0.4952 -0.3591 50LEU HD1260061 3.805 5.293 17.780 -0.7009 1.4774 -0.0949 50LEU HD1360062 3.670 5.229 17.868 0.3075 -1.6160 -0.2995 50LEU CD260063 3.700 5.259 17.522 0.0957 -0.8783 -0.0532 50LEU HD2160064 3.703 5.182 17.442 -1.9726 0.4865 -1.5537 50LEU HD2260065 3.801 5.304 17.534 -0.6114 0.8965 -0.4178 50LEU HD2360066 3.627 5.337 17.492 1.5484 -0.2800 -2.2225 50LEU C60067 3.958 4.944 17.737 0.2297 -0.1230 0.1642 50LEU O60068 3.995 4.974 17.851 0.0143 -0.0827 -0.1110 51TYR N60069 3.992 4.824 17.698 0.3161 0.0074 -0.0829 51TYR HN60070 3.943 4.788 17.619 -1.4885 1.3707 0.3362 51TYR CA60071 4.082 4.732 17.763 0.1784 0.1470 -0.5216 51TYR HA60072 4.030 4.710 17.855 -1.0223 -0.6256 -1.3461 51TYR CB60073 4.089 4.594 17.689 -0.5387 -0.4034 -0.5529 51TYR HB160074 4.112 4.603 17.580 1.9314 -4.2019 -0.5413 51TYR HB260075 3.994 4.538 17.702 -0.0452 -0.8958 1.1044 51TYR CG60076 4.201 4.504 17.742 -0.7390 0.6416 -0.2739 51TYR CD160077 4.206 4.460 17.879 0.1641 -0.0362 -0.4303 51TYR HD160078 4.117 4.482 17.935 0.5008 -0.0917 0.1336 51TYR CE160079 4.313 4.393 17.927 -0.2027 -0.2088 -0.4279 51TYR HE160080 4.318 4.371 18.033 0.4739 -1.2471 -0.6676 51TYR CZ60081 4.419 4.361 17.846 -0.0282 0.0614 0.7819 51TYR OH60082 4.537 4.300 17.898 -0.2756 -0.5593 0.5831 51TYR HH60083 4.581 4.359 17.960 -0.6956 1.5097 -0.9753 51TYR CD260084 4.299 4.464 17.654 -1.1714 -0.2034 -0.0767 51TYR HD260085 4.293 4.492 17.550 -1.1974 -0.2679 -0.0933 51TYR CE260086 4.416 4.406 17.712 0.9094 0.1325 0.8063 51TYR HE260087 4.504 4.396 17.649 0.8590 -0.1429 0.7788 51TYR C60088 4.209 4.780 17.812 -0.0469 -0.4097 -0.3920 51TYR O60089 4.227 4.801 17.932 -0.7015 0.2462 -0.4424 52VAL N60090 4.303 4.810 17.724 0.3063 0.0169 0.4618 52VAL HN60091 4.286 4.801 17.626 0.4785 -0.5558 0.4800 52VAL CA60092 4.435 4.859 17.761 0.3758 0.2775 0.0051 52VAL HA60093 4.482 4.785 17.825 -0.7237 -0.9159 -0.5179 52VAL CB60094 4.526 4.883 17.641 0.6048 -0.7016 -0.1438 52VAL HB60095 4.471 4.961 17.582 0.7497 -0.0098 0.6228 52VAL CG160096 4.667 4.928 17.686 -0.6130 -0.3746 -0.2561 52VAL HG1160097 4.734 4.910 17.599 0.3561 1.6309 0.0130 52VAL HG1260098 4.693 4.865 17.774 -0.0838 -0.6008 -0.5720 52VAL HG1360099 4.670 5.034 17.719 -0.1723 -0.5664 0.3383 52VAL CG260100 4.524 4.744 17.569 -0.1531 0.1561 0.1490 52VAL HG2160101 4.530 4.660 17.642 0.3722 -1.0523 -1.2291 52VAL HG2260102 4.611 4.735 17.501 -0.1740 3.2754 -0.4447 52VAL HG2360103 4.434 4.740 17.504 -0.4879 0.3442 0.5956 52VAL C60104 4.431 4.986 17.839 -0.0213 -0.2203 -0.3241 52VAL O60105 4.496 5.006 17.945 0.7588 -0.4566 -0.1959 53THR N60106 4.344 5.083 17.800 0.1935 0.2183 0.1919 53THR HN60107 4.283 5.066 17.722 -0.0793 -1.3876 0.7143 53THR CA60108 4.324 5.212 17.875 0.1261 0.2483 0.1476 53THR HA60109 4.425 5.249 17.883 -0.2466 1.2512 0.3488 53THR CB60110 4.232 5.319 17.823 -0.0671 -0.2907 -0.0295 53THR HB60111 4.214 5.403 17.893 -1.8320 -1.4790 1.0019 53THR OG160112 4.102 5.275 17.783 0.4397 -0.2711 0.0357 53THR HG160113 4.114 5.242 17.693 2.8079 -3.5234 1.3568 53THR CG260114 4.306 5.383 17.702 -0.0238 0.1082 0.0000 53THR HG2160115 4.406 5.426 17.726 -1.1309 3.4049 -0.7146 53THR HG2260116 4.238 5.463 17.665 0.8700 2.0498 2.2855 53THR HG2360117 4.334 5.303 17.630 2.6011 -3.1912 4.1951 53THR C60118 4.297 5.191 18.016 0.6842 0.7431 0.4680 53THR O60119 4.376 5.227 18.103 -0.6882 0.1254 0.3685 54VAL N60120 4.182 5.126 18.046 0.5839 0.8465 -0.0511 54VAL HN60121 4.116 5.101 17.976 0.5933 1.1163 -0.1549 54VAL CA60122 4.138 5.088 18.188 -0.9476 0.0249 0.6002 54VAL HA60123 4.149 5.175 18.251 4.2426 -1.2582 1.8989 54VAL CB60124 3.999 5.027 18.186 -0.0358 -0.5639 -0.2519 54VAL HB60125 3.994 4.937 18.121 -2.2810 0.8455 -2.1697 54VAL CG160126 3.955 4.991 18.330 0.0039 0.3359 -0.8526 54VAL HG1160127 4.025 4.915 18.371 0.3656 0.3280 -1.4708 54VAL HG1260128 3.860 4.937 18.315 0.1075 0.0363 -0.4404 54VAL HG1360129 3.953 5.079 18.399 -1.0961 1.4365 -2.2409 54VAL CG260130 3.897 5.126 18.127 -0.1252 0.4002 0.0092 54VAL HG2160131 3.881 5.202 18.207 2.7981 -2.0960 3.2833 54VAL HG2260132 3.804 5.071 18.100 0.7520 -0.7345 -0.7801 54VAL HG2360133 3.942 5.177 18.039 1.0555 0.3997 0.5996 54VAL C60134 4.234 4.999 18.258 -0.0245 -0.5068 -0.8191 54VAL O60135 4.261 5.024 18.378 -0.5209 -0.2330 0.3651 55ALA N60136 4.297 4.903 18.187 0.6678 0.4808 0.2148 55ALA HN60137 4.273 4.889 18.092 -0.3250 -1.8400 0.7198 55ALA CA60138 4.400 4.813 18.244 -0.0300 0.0372 -0.3907 55ALA HA60139 4.364 4.758 18.331 -1.3001 1.7341 0.2100 55ALA CB60140 4.444 4.711 18.142 0.3326 -0.6220 -0.2088 55ALA HB160141 4.458 4.757 18.042 1.6788 -0.5259 -0.0015 55ALA HB260142 4.375 4.625 18.133 1.4117 -1.6634 0.9658 55ALA HB360143 4.535 4.650 18.164 0.2510 -0.3396 1.0133 55ALA C60144 4.521 4.887 18.295 0.7509 -0.2230 0.0652 55ALA O60145 4.583 4.862 18.400 0.4652 0.3289 0.5909 56THR N60146 4.552 4.996 18.227 -0.1797 -0.5522 -0.2520 56THR HN60147 4.518 5.009 18.134 -0.5190 -0.0230 -0.0607 56THR CA60148 4.650 5.098 18.265 -0.3548 0.0106 -0.4659 56THR HA60149 4.741 5.052 18.301 1.8888 2.9562 -2.0024 56THR CB60150 4.710 5.180 18.155 -0.5252 0.3398 -0.1271 56THR HB60151 4.637 5.256 18.120 -1.6791 -1.3252 -1.5190 56THR OG160152 4.741 5.095 18.040 0.1494 -0.1835 -0.2051 56THR HG160153 4.656 5.088 17.996 -1.0344 2.1713 1.5359 56THR CG260154 4.839 5.251 18.202 0.4069 0.6003 -0.0676 56THR HG2160155 4.817 5.325 18.282 0.3033 2.0154 -1.3645 56THR HG2260156 4.884 5.299 18.113 1.0502 0.9727 0.4517 56THR HG2360157 4.920 5.179 18.228 0.1670 -0.0947 -1.2099 56THR C60158 4.605 5.189 18.382 0.0762 -0.1018 0.4794 56THR O60159 4.679 5.223 18.475 0.1332 0.2783 -0.7954 57VAL N60160 4.477 5.230 18.381 0.0869 -0.3306 -0.7445 57VAL HN60161 4.414 5.215 18.305 0.5417 -0.4711 -1.0935 57VAL CA60162 4.438 5.308 18.501 0.3011 0.5173 0.2174 57VAL HA60163 4.494 5.399 18.515 0.3528 0.8739 -1.9406 57VAL CB60164 4.300 5.368 18.482 -0.0400 0.0915 -0.0382 57VAL HB60165 4.237 5.283 18.448 0.7259 -0.5657 0.1534 57VAL CG160166 4.244 5.421 18.620 -0.0452 0.0825 -0.5534 57VAL HG1160167 4.238 5.340 18.696 -1.9662 0.7820 0.1059 57VAL HG1260168 4.139 5.451 18.599 0.7611 2.3000 -1.7212 57VAL HG1360169 4.300 5.510 18.655 -0.4263 -0.7795 2.5728 57VAL CG260170 4.303 5.482 18.390 -0.2872 -0.3167 0.2159 57VAL HG2160171 4.343 5.457 18.290 -0.4798 2.3664 -0.6187 57VAL HG2260172 4.361 5.570 18.424 -2.9630 1.0929 1.4595 57VAL HG2360173 4.195 5.508 18.379 -0.0473 1.2361 1.2373 57VAL C60174 4.446 5.218 18.631 0.5229 -0.0903 0.3924 57VAL O60175 4.516 5.247 18.729 -0.4366 -0.1283 0.4326 58ILE N60176 4.384 5.099 18.619 -0.1166 -0.1098 0.5733 58ILE HN60177 4.346 5.077 18.530 1.6144 -0.8421 -0.0207 58ILE CA60178 4.371 4.996 18.718 -0.1003 0.3581 0.2301 58ILE HA60179 4.324 5.041 18.804 0.2314 -2.1681 1.8511 58ILE CB60180 4.279 4.879 18.685 -0.1938 0.3853 -0.1075 58ILE HB60181 4.309 4.836 18.587 -4.7958 -1.3099 -0.9971 58ILE CG260182 4.284 4.770 18.794 -0.4471 -0.7196 -0.3088 58ILE HG2160183 4.202 4.695 18.793 0.7541 -2.1003 0.4312 58ILE HG2260184 4.278 4.825 18.891 -0.7189 -2.0201 0.4379 58ILE HG2360185 4.380 4.715 18.799 0.8709 1.4836 0.1317 58ILE CG160186 4.133 4.925 18.676 0.4398 -0.1439 -0.2049 58ILE HG1160187 4.066 4.836 18.669 -0.9060 0.7622 0.7596 58ILE HG1260188 4.124 4.974 18.577 -0.2624 -1.0103 -0.5906 58ILE CD60189 4.070 5.028 18.778 -1.0704 0.3429 0.4520 58ILE HD160190 3.963 5.055 18.760 -1.2638 0.1752 1.3496 58ILE HD260191 4.133 5.118 18.758 0.7165 -1.2874 -1.8499 58ILE HD360192 4.070 4.993 18.883 -1.7481 -2.1802 -0.3124 58ILE C60193 4.504 4.950 18.772 -0.5009 0.4801 -0.3724 58ILE O60194 4.520 4.947 18.894 0.5095 -0.2885 0.0852 59GLY N60195 4.604 4.926 18.681 -0.1634 -0.0926 -0.4316 59GLY HN60196 4.588 4.926 18.583 -0.2805 -0.4984 -0.4101 59GLY CA60197 4.747 4.900 18.724 -0.4409 -0.1423 0.0620 59GLY HA160198 4.801 4.900 18.631 0.1644 -1.1334 0.3965 59GLY HA260199 4.745 4.802 18.769 -1.7516 0.4517 1.3750 59GLY C60200 4.815 4.999 18.813 -0.2086 -0.2984 0.2982 59GLY O60201 4.870 4.967 18.919 0.6203 0.5554 0.0558 60HSD N60202 4.810 5.131 18.774 -0.1329 0.9761 0.0923 60HSD HN60203 4.760 5.153 18.690 -0.5160 -2.2242 -0.6297 60HSD CA60204 4.853 5.234 18.868 0.5774 -0.6814 0.3906 60HSD HA60205 4.946 5.211 18.918 0.7595 0.9959 0.8958 60HSD CB60206 4.873 5.368 18.793 -0.5678 -0.2580 -0.3158 60HSD HB160207 4.795 5.385 18.715 0.5773 0.0947 -1.4147 60HSD HB260208 4.960 5.360 18.725 -1.5046 -1.9419 -1.3953 60HSD ND160209 4.970 5.522 18.972 0.1903 0.1312 0.3545 60HSD HD160210 5.053 5.466 18.971 -0.9122 -1.6401 -2.0189 60HSD CG60211 4.866 5.493 18.883 0.6824 0.2651 -0.6183 60HSD CE160212 4.942 5.637 19.036 0.1416 0.5953 0.1137 60HSD HE160213 5.014 5.669 19.112 0.4496 0.2562 -0.0328 60HSD NE260214 4.827 5.685 19.000 -0.0601 0.0509 -0.2809 60HSD CD260215 4.776 5.597 18.901 -0.0000 0.4173 -0.1136 60HSD HD260216 4.676 5.608 18.861 -1.1827 2.0020 2.9322 60HSD C60217 4.766 5.259 18.987 -0.3762 0.4958 -0.4523 60HSD O60218 4.818 5.291 19.092 0.1525 -0.3120 0.1287 61LYS N60219 4.636 5.246 18.972 0.0538 -0.4651 -0.0798 61LYS HN60220 4.582 5.233 18.889 -1.3169 -0.7451 0.8303 61LYS CA60221 4.550 5.248 19.092 0.1436 0.3739 0.3483 61LYS HA60222 4.581 5.329 19.158 3.4869 -1.4473 1.2357 61LYS CB60223 4.406 5.283 19.057 0.9846 -0.6838 0.2060 61LYS HB160224 4.349 5.290 19.152 -2.3720 -0.7358 -1.6598 61LYS HB260225 4.350 5.205 19.001 0.3809 -1.1326 1.3998 61LYS CG60226 4.389 5.424 18.986 0.0317 0.8159 0.3064 61LYS HG160227 4.288 5.444 18.944 -0.0838 0.3798 0.3744 61LYS HG260228 4.460 5.416 18.901 -0.5812 -1.0333 -0.0677 61LYS CD60229 4.430 5.551 19.065 0.1661 0.1277 -0.1398 61LYS HD160230 4.433 5.635 18.993 -0.5954 0.3948 0.1348 61LYS HD260231 4.534 5.522 19.092 0.2564 -0.9003 -1.4871 61LYS CE60232 4.341 5.569 19.185 0.2949 -0.2878 -0.5309 61LYS HE160233 4.342 5.474 19.243 2.7661 0.3374 0.6029 61LYS HE260234 4.240 5.594 19.146 -0.2916 -1.5426 0.1257 61LYS NZ60235 4.383 5.671 19.273 -0.6914 -0.3433 0.3103 61LYS HZ160236 4.362 5.762 19.229 -1.6111 -0.7989 -0.2419 61LYS HZ260237 4.483 5.666 19.301 -0.8136 -1.0037 0.6485 61LYS HZ360238 4.331 5.672 19.363 -1.7893 -0.8911 -0.2997 61LYS C60239 4.560 5.127 19.193 -0.3925 -0.3978 0.2995 61LYS O60240 4.528 5.146 19.312 0.4156 -0.2190 0.2357 62LYS N60241 4.597 5.007 19.152 -0.0371 -1.1288 0.6620 62LYS HN60242 4.615 4.992 19.056 -0.6878 -0.5095 0.4353 62LYS CA60243 4.618 4.890 19.252 0.3829 0.2958 0.3346 62LYS HA60244 4.549 4.904 19.334 0.4348 0.9673 0.2698 62LYS CB60245 4.581 4.755 19.189 -0.0078 0.4808 0.2927 62LYS HB160246 4.480 4.765 19.145 -0.0913 1.4266 0.6710 62LYS HB260247 4.582 4.668 19.257 1.3764 0.9024 0.8578 62LYS CG60248 4.688 4.723 19.080 -0.3979 0.5488 -0.0766 62LYS HG160249 4.782 4.701 19.134 0.1700 0.3964 -1.1093 62LYS HG260250 4.701 4.806 19.008 0.0106 0.5256 -0.0341 62LYS CD60251 4.661 4.599 18.996 -0.5290 0.4541 0.3511 62LYS HD160252 4.753 4.595 18.934 -0.4259 0.8599 0.4801 62LYS HD260253 4.584 4.624 18.921 1.1406 1.3309 -1.1346 62LYS CE60254 4.619 4.471 19.073 0.8862 -0.0143 -0.5842 62LYS HE160255 4.597 4.387 19.003 -1.1051 -0.5491 0.6263 62LYS HE260256 4.532 4.492 19.138 2.6257 3.3132 0.9435 62LYS NZ60257 4.725 4.424 19.162 -0.7314 0.1864 -0.0839 62LYS HZ160258 4.701 4.339 19.217 1.4448 -0.4499 -0.0235 62LYS HZ260259 4.756 4.498 19.229 0.3535 -0.2127 -0.1262 62LYS HZ360260 4.805 4.404 19.099 -1.7754 -0.8314 -1.1269 62LYS C60261 4.758 4.889 19.307 0.4961 -0.1735 -0.6001 62LYS O60262 4.781 4.847 19.420 -0.5448 -0.0994 0.3223 63ASN N60263 4.848 4.948 19.231 -0.5269 0.0941 0.7220 63ASN HN60264 4.830 4.966 19.134 0.0370 -0.3694 0.5247 63ASN CA60265 4.987 4.988 19.279 0.2735 0.3302 -0.3775 63ASN HA60266 5.038 4.895 19.298 -0.4744 -0.2135 -0.9719 63ASN CB60267 5.065 5.070 19.180 -0.3527 -0.1593 0.0903 63ASN HB160268 4.990 5.138 19.135 -1.4729 -0.6726 1.1397 63ASN HB260269 5.090 4.997 19.100 0.2229 -0.6330 0.6982 63ASN CG60270 5.191 5.152 19.215 0.3019 0.1620 -0.0586 63ASN OD160271 5.185 5.276 19.193 0.0993 0.0530 -0.0330 63ASN ND260272 5.305 5.098 19.257 -1.3630 -0.5520 -0.3481 63ASN HD2160273 5.373 5.165 19.289 -1.7015 -0.1399 -0.4927 63ASN HD2260274 5.310 5.001 19.279 -0.0324 0.1183 2.8972 63ASN C60275 4.994 5.055 19.418 0.1153 -1.1364 0.5331 63ASN O60276 4.917 5.143 19.455 0.6909 0.0197 -0.0631 64GLN N60277 5.090 5.018 19.496 0.2418 0.1044 -0.0454 64GLN HN60278 5.151 4.949 19.460 1.3932 0.5207 1.0192 64GLN CA60279 5.099 5.063 19.637 0.3455 0.1753 0.0046 64GLN HA60280 5.026 5.139 19.659 -0.5704 -1.0759 1.4592 64GLN CB60281 5.097 4.943 19.738 0.5175 -0.2160 -0.4084 64GLN HB160282 5.121 4.984 19.838 -0.3822 1.0516 -0.6805 64GLN HB260283 5.172 4.871 19.701 0.6006 -0.1639 -0.3427 64GLN CG60284 4.968 4.857 19.734 0.2496 0.0157 -0.2262 64GLN HG160285 4.995 4.768 19.794 0.0617 -0.1994 -0.4611 64GLN HG260286 4.968 4.816 19.631 -0.5121 -1.5205 0.3510 64GLN CD60287 4.836 4.918 19.772 0.0266 -0.3056 0.6672 64GLN OE160288 4.756 4.864 19.841 0.1682 0.5081 -0.8124 64GLN NE260289 4.798 5.031 19.708 0.2482 0.1224 -0.5177 64GLN HE2160290 4.699 5.044 19.699 -0.4764 -3.3988 0.7494 64GLN HE2260291 4.871 5.065 19.650 0.1184 -1.0210 -1.4040 64GLN C60292 5.227 5.141 19.649 -0.2247 -0.4869 -0.4277 64GLN O60293 5.211 5.255 19.695 -0.1369 -0.1981 -0.0713 65ASP N60294 5.345 5.088 19.614 -0.7592 0.0445 -0.6259 65ASP HN60295 5.351 5.004 19.561 0.5258 1.6858 -3.2832 65ASP CA60296 5.479 5.148 19.622 -0.7258 0.4307 -0.0724 65ASP HA60297 5.498 5.164 19.727 0.8856 3.2307 -0.6854 65ASP CB60298 5.584 5.044 19.569 -0.4153 -0.2760 -0.1150 65ASP HB160299 5.563 5.022 19.462 1.7424 0.2297 -0.6932 65ASP HB260300 5.572 4.949 19.625 0.7956 -0.6186 -0.4016 65ASP CG60301 5.727 5.098 19.583 -0.2121 0.2729 0.1449 65ASP OD160302 5.757 5.164 19.688 -0.3703 -0.2590 0.1923 65ASP OD260303 5.805 5.065 19.494 -0.5386 -0.1765 -0.4407 65ASP C60304 5.487 5.286 19.552 0.3080 0.6728 0.5101 65ASP O60305 5.438 5.299 19.439 0.3575 -1.1225 -0.0922 66ALA N60306 5.547 5.391 19.616 0.2423 -0.6192 -0.2530 66ALA HN60307 5.604 5.362 19.693 -2.1614 -1.0992 1.4515 66ALA CA60308 5.548 5.521 19.561 -0.7348 -0.2641 -0.6134 66ALA HA60309 5.453 5.539 19.513 -1.4880 0.5252 1.0782 66ALA CB60310 5.564 5.626 19.672 -0.3754 -0.4131 -0.0274 66ALA HB160311 5.472 5.645 19.731 1.6026 2.7409 2.3474 66ALA HB260312 5.571 5.728 19.630 -0.1926 -0.7421 -0.8059 66ALA HB360313 5.644 5.608 19.747 0.7811 0.7049 -0.9568 66ALA C60314 5.660 5.536 19.462 0.7092 0.4316 0.3445 66ALA O60315 5.768 5.478 19.472 0.0786 0.0671 -0.3557 67CYS N60316 5.642 5.608 19.350 0.5709 -0.0934 -0.0867 67CYS HN60317 5.552 5.650 19.339 -0.6886 -3.2211 -3.3386 67CYS CA60318 5.734 5.638 19.248 0.0583 -0.2302 0.5869 67CYS HA60319 5.688 5.714 19.185 -2.0244 -1.4893 0.4957 67CYS CB60320 5.861 5.708 19.306 -0.1809 0.0512 -0.0892 67CYS HB160321 5.942 5.721 19.231 -1.1011 1.3545 -0.8905 67CYS HB260322 5.905 5.633 19.374 0.7037 -0.8647 -1.6099 67CYS SG60323 5.813 5.875 19.371 0.5498 0.0369 0.0816 67CYS HG160324 5.907 5.934 19.298 -0.8627 -0.3158 -2.1187 67CYS C60325 5.760 5.526 19.152 0.2026 0.9596 0.7317 67CYS O60326 5.808 5.543 19.040 0.4074 -0.0784 -0.1759 68GLY N60327 5.725 5.403 19.188 0.0289 0.0269 -0.2691 68GLY HN60328 5.664 5.397 19.267 -1.6199 -0.5976 -1.5366 68GLY CA60329 5.784 5.287 19.133 -0.5996 0.2375 0.4534 68GLY HA160330 5.802 5.217 19.213 1.1681 0.7875 0.5779 68GLY HA260331 5.875 5.321 19.086 0.7745 -0.1454 2.6879 68GLY C60332 5.699 5.213 19.029 -0.5449 0.3251 0.5983 68GLY O60333 5.746 5.133 18.951 -0.7552 0.1888 0.5035 69GLY N60334 5.569 5.248 19.020 0.2890 -0.0896 -0.4128 69GLY HN60335 5.531 5.312 19.086 0.8067 1.0250 -1.1844 69GLY CA60336 5.477 5.208 18.913 0.1489 -0.4775 -0.1312 69GLY HA160337 5.374 5.203 18.946 -0.2054 1.7466 -0.6833 69GLY HA260338 5.507 5.108 18.885 1.7944 0.0619 -0.3838 69GLY C60339 5.478 5.294 18.794 -0.1711 0.2594 -0.1508 69GLY O60340 5.557 5.385 18.786 0.2102 0.3992 0.0984 70VAL N60341 5.389 5.268 18.699 0.1257 -0.0190 -0.4394 70VAL HN60342 5.328 5.192 18.723 -0.5142 0.1924 -1.3234 70VAL CA60343 5.379 5.333 18.567 0.2062 0.3249 0.3156 70VAL HA60344 5.476 5.337 18.518 -0.5294 4.1672 -1.2599 70VAL CB60345 5.308 5.245 18.472 0.0003 1.6135 -0.2293 70VAL HB60346 5.313 5.278 18.366 1.7949 -0.6031 -0.9287 70VAL CG160347 5.367 5.105 18.474 -0.4300 0.3525 0.3972 70VAL HG1160348 5.326 5.054 18.385 0.3392 2.1451 -1.0458 70VAL HG1260349 5.345 5.054 18.571 0.0522 -2.5225 -0.9099 70VAL HG1360350 5.476 5.114 18.457 -0.5511 0.7448 -0.1737 70VAL CG260351 5.155 5.246 18.502 0.2729 -0.1708 -0.4327 70VAL HG2160352 5.136 5.248 18.611 0.5045 -0.0191 -0.3934 70VAL HG2260353 5.099 5.158 18.465 -3.1785 0.4217 2.7890 70VAL HG2360354 5.109 5.338 18.459 -1.1763 -0.5529 0.2411 70VAL C60355 5.332 5.481 18.568 -0.4695 0.0520 -0.0902 70VAL O60356 5.342 5.566 18.482 0.0554 -0.1851 0.0252 71GLY N60357 5.277 5.507 18.688 0.1305 -0.1487 -0.1419 71GLY HN60358 5.267 5.439 18.761 0.1348 0.1899 0.1752 71GLY CA60359 5.215 5.635 18.722 -0.1178 0.4889 0.4113 71GLY HA160360 5.301 5.701 18.727 -0.2610 0.9823 -2.1237 71GLY HA260361 5.168 5.629 18.819 -2.1540 -1.3426 -0.6040 71GLY C60362 5.110 5.695 18.619 0.3247 0.3615 0.0301 71GLY O60363 5.063 5.623 18.529 -0.0095 -0.3501 0.0886 72LEU N60364 5.068 5.818 18.641 -0.5242 0.0645 -0.2515 72LEU HN60365 5.097 5.860 18.727 -0.5111 1.1134 -0.7501 72LEU CA60366 4.982 5.895 18.556 -0.7211 -0.0154 -0.2875 72LEU HA60367 4.890 5.838 18.561 -0.2077 -0.7917 0.5958 72LEU CB60368 4.944 6.036 18.618 0.6147 -0.2152 -0.1403 72LEU HB160369 5.030 6.107 18.621 -0.2979 0.9433 -0.5293 72LEU HB260370 4.913 6.007 18.721 0.5671 -1.6742 -0.5514 72LEU CG60371 4.828 6.111 18.547 -0.2303 0.1682 0.2067 72LEU HG60372 4.868 6.133 18.446 1.3284 -1.0176 0.5300 72LEU CD160373 4.692 6.042 18.533 0.0753 0.1567 -0.0031 72LEU HD1160374 4.639 6.008 18.624 -0.2970 0.1421 -0.2231 72LEU HD1260375 4.696 5.954 18.466 -0.2206 0.3374 -0.2657 72LEU HD1360376 4.626 6.115 18.480 1.9736 0.8289 -1.5706 72LEU CD260377 4.800 6.248 18.616 -0.3586 0.5934 -0.1254 72LEU HD2160378 4.759 6.219 18.715 1.1045 -1.1146 0.0298 72LEU HD2260379 4.719 6.302 18.562 -1.6777 1.2622 2.3647 72LEU HD2360380 4.893 6.310 18.614 1.2060 -1.5537 -3.7660 72LEU C60381 5.034 5.925 18.420 0.0793 -0.1024 0.1101 72LEU O60382 4.952 5.934 18.330 0.3742 -0.1013 0.2049 73LEU N60383 5.170 5.944 18.399 -0.0867 -0.0140 0.3833 73LEU HN60384 5.227 5.942 18.480 0.0102 -2.6012 0.3297 73LEU CA60385 5.233 5.947 18.269 0.3857 0.5558 0.1493 73LEU HA60386 5.196 6.029 18.208 -0.3575 0.3258 0.2755 73LEU CB60387 5.379 5.969 18.297 0.3463 -0.1548 0.2021 73LEU HB160388 5.418 5.874 18.340 0.0825 -0.0402 0.6941 73LEU HB260389 5.385 6.048 18.374 0.3390 -1.4462 1.5738 73LEU CG60390 5.476 5.988 18.179 -0.1066 -0.4340 -1.1350 73LEU HG60391 5.512 5.897 18.126 0.2818 -1.6564 1.0911 73LEU CD160392 5.418 6.087 18.076 0.1356 0.3335 0.4014 73LEU HD1160393 5.486 6.097 17.988 0.6383 0.1327 0.7635 73LEU HD1260394 5.406 6.190 18.117 -1.3292 1.1873 -1.9413 73LEU HD1360395 5.319 6.048 18.045 0.1162 -2.3741 3.4369 73LEU CD260396 5.600 6.060 18.242 -0.1406 0.4821 -0.0289 73LEU HD2160397 5.647 6.008 18.328 0.6791 2.2612 0.6386 73LEU HD2260398 5.584 6.167 18.267 1.8010 0.4446 1.5768 73LEU HD2360399 5.682 6.052 18.168 0.5150 2.5632 0.4063 73LEU C60400 5.209 5.818 18.190 -0.5418 0.0404 -0.1213 73LEU O60401 5.180 5.826 18.073 0.2688 -0.1794 -0.6108 74GLY N60402 5.217 5.697 18.249 0.0146 0.0939 0.1997 74GLY HN60403 5.228 5.694 18.349 -1.0696 1.2613 0.3838 74GLY CA60404 5.166 5.574 18.186 -0.0193 -0.3083 -0.1970 74GLY HA160405 5.199 5.485 18.237 -0.4045 0.2840 1.1263 74GLY HA260406 5.213 5.575 18.089 -2.4299 0.3470 -1.4174 74GLY C60407 5.022 5.562 18.137 -0.0299 0.5084 0.0722 74GLY O60408 4.991 5.514 18.027 -0.6463 0.2717 -0.4602 75ILE N60409 4.930 5.616 18.224 0.3063 -0.3589 -0.0143 75ILE HN60410 4.967 5.644 18.312 0.2251 0.8253 -0.3384 75ILE CA60411 4.795 5.637 18.191 0.1021 -0.6910 0.0368 75ILE HA60412 4.753 5.542 18.161 0.7944 -0.7207 -0.8934 75ILE CB60413 4.708 5.688 18.312 0.1018 -0.6265 0.7457 75ILE HB60414 4.762 5.781 18.338 2.1096 -1.3933 -0.4531 75ILE CG260415 4.572 5.711 18.252 0.6637 -0.0452 -0.3200 75ILE HG2160416 4.524 5.615 18.225 0.6472 -0.4817 1.1683 75ILE HG2260417 4.567 5.784 18.168 -2.7354 -0.0998 -0.2894 75ILE HG2360418 4.504 5.754 18.328 0.5300 -0.7850 -0.0118 75ILE CG160419 4.705 5.594 18.435 -0.7534 0.4723 -0.2386 75ILE HG1160420 4.810 5.585 18.471 0.1083 2.6200 -2.0208 75ILE HG1260421 4.669 5.493 18.407 1.6954 -0.5143 -0.0417 75ILE CD60422 4.627 5.650 18.550 -0.4130 -0.8241 -0.3458 75ILE HD160423 4.674 5.737 18.600 -1.8410 -1.2285 1.8370 75ILE HD260424 4.605 5.575 18.629 3.3775 -1.0817 0.6415 75ILE HD360425 4.529 5.683 18.509 -0.1966 -0.7195 -0.7882 75ILE C60426 4.779 5.737 18.066 0.1557 -0.4399 -0.2053 75ILE O60427 4.705 5.714 17.971 0.3288 -0.0554 0.5636 76ALA N60428 4.853 5.847 18.070 0.5846 0.3308 0.1336 76ALA HN60429 4.910 5.876 18.147 2.1277 1.5676 -1.3752 76ALA CA60430 4.858 5.944 17.961 0.3600 0.5379 -0.0229 76ALA HA60431 4.757 5.979 17.943 -0.8871 -3.2297 -1.5131 76ALA CB60432 4.946 6.063 17.994 -0.0722 -0.0454 -0.2818 76ALA HB160433 5.055 6.039 17.999 0.0395 0.6360 1.2132 76ALA HB260434 4.919 6.091 18.099 1.3132 0.7233 -0.1069 76ALA HB360435 4.927 6.144 17.921 -1.2384 0.5544 0.6448 76ALA C60436 4.910 5.886 17.826 0.2827 -0.4134 0.1456 76ALA O60437 4.847 5.896 17.723 -0.0302 0.8561 0.2777 77TRP N60438 5.020 5.813 17.833 -1.0536 0.3629 0.0389 77TRP HN60439 5.066 5.800 17.921 1.8880 -0.1975 -1.4814 77TRP CA60440 5.081 5.735 17.719 -0.0645 0.5909 -0.6551 77TRP HA60441 5.103 5.802 17.637 2.2675 -1.5242 -1.8784 77TRP CB60442 5.222 5.679 17.755 -0.2158 0.0305 0.2928 77TRP HB160443 5.237 5.581 17.705 -0.4754 -0.9286 1.9998 77TRP HB260444 5.224 5.657 17.864 2.0379 2.2431 0.7935 77TRP CG60445 5.339 5.773 17.724 0.0283 -0.0561 -0.3247 77TRP CD160446 5.416 5.825 17.825 -0.0345 0.0893 -0.1332 77TRP HD160447 5.391 5.806 17.928 0.7076 -0.6471 -0.0759 77TRP NE160448 5.511 5.904 17.773 -0.0165 0.1631 -0.6100 77TRP HE160449 5.594 5.936 17.814 -0.3760 -0.2211 0.4604 77TRP CE260450 5.495 5.907 17.638 0.3452 -1.1384 0.1405 77TRP CD260451 5.396 5.826 17.602 0.1256 1.0775 -1.1771 77TRP CE360452 5.356 5.810 17.472 -0.2604 0.1682 0.0729 77TRP HE360453 5.273 5.750 17.438 0.9642 -1.5476 -0.0254 77TRP CZ360454 5.433 5.865 17.367 -0.2454 -0.4352 0.0811 77TRP HZ360455 5.409 5.859 17.262 0.9845 -2.0973 -0.1522 77TRP CZ260456 5.576 5.963 17.534 0.2717 0.0428 -0.5149 77TRP HZ260457 5.655 6.030 17.567 -0.9022 0.6735 1.1194 77TRP CH260458 5.545 5.939 17.399 -0.2097 0.4840 0.4707 77TRP HH260459 5.605 6.000 17.333 2.2577 -0.9907 1.2059 77TRP C60460 4.990 5.633 17.659 0.1588 0.0036 0.6414 77TRP O60461 4.965 5.621 17.538 -0.0547 -0.3065 -0.0787 78ALA N60462 4.926 5.551 17.743 -0.0469 -0.1108 -0.2945 78ALA HN60463 4.933 5.552 17.842 0.4570 1.0699 -0.3165 78ALA CA60464 4.826 5.450 17.702 -0.0298 -0.0786 -0.8764 78ALA HA60465 4.857 5.374 17.633 1.1015 -0.6570 0.2320 78ALA CB60466 4.768 5.373 17.823 1.0226 0.4598 0.4354 78ALA HB160467 4.860 5.337 17.873 1.3671 0.4720 -0.1693 78ALA HB260468 4.704 5.292 17.784 0.8900 0.5740 0.4156 78ALA HB360469 4.715 5.436 17.897 0.9780 -0.1530 0.9327 78ALA C60470 4.706 5.508 17.630 -0.6100 0.1502 0.2305 78ALA O60471 4.669 5.460 17.519 -0.3886 0.3693 -0.2095 79PHE N60472 4.645 5.621 17.676 -0.1185 -0.4031 -0.3959 79PHE HN60473 4.675 5.657 17.764 -1.6369 0.4156 -0.1767 79PHE CA60474 4.534 5.689 17.615 0.4166 0.6598 0.3065 79PHE HA60475 4.456 5.616 17.599 -0.8340 1.5623 2.0117 79PHE CB60476 4.473 5.796 17.710 -0.3596 -0.5583 0.6196 79PHE HB160477 4.430 5.874 17.644 4.4422 3.1096 1.3280 79PHE HB260478 4.549 5.847 17.772 0.6957 0.6500 -1.5286 79PHE CG60479 4.358 5.745 17.796 -0.3252 0.4171 -0.1838 79PHE CD160480 4.235 5.717 17.737 0.2001 -0.8853 -0.2519 79PHE HD160481 4.243 5.707 17.630 0.3628 -2.6746 -0.0996 79PHE CE160482 4.123 5.681 17.817 -0.2041 -0.8960 -0.2448 79PHE HE160483 4.023 5.661 17.781 -1.1695 -0.0568 1.8630 79PHE CZ60484 4.139 5.673 17.955 0.5656 0.0164 -0.0128 79PHE HZ60485 4.048 5.643 18.004 0.2628 0.8509 -0.0515 79PHE CD260486 4.372 5.741 17.930 -0.1429 -0.7089 0.1887 79PHE HD260487 4.467 5.763 17.976 0.3282 -1.4640 -0.3909 79PHE CE260488 4.267 5.698 18.014 -0.0522 0.3772 -0.1626 79PHE HE260489 4.273 5.691 18.122 -1.5999 1.7921 0.0591 79PHE C60490 4.568 5.741 17.477 -0.4144 -0.1174 0.9436 79PHE O60491 4.486 5.749 17.388 -0.4006 -0.0874 -0.6946 80GLY N60492 4.695 5.793 17.461 0.0362 -0.1741 1.0154 80GLY HN60493 4.756 5.807 17.539 0.3811 0.0284 0.7108 80GLY CA60494 4.747 5.833 17.329 0.0317 -0.1822 -0.5466 80GLY HA160495 4.840 5.880 17.354 0.4568 -1.5789 0.6495 80GLY HA260496 4.680 5.895 17.269 -1.6295 -1.9400 -0.6171 80GLY C60497 4.789 5.712 17.245 0.4011 0.0967 0.3437 80GLY O60498 4.757 5.703 17.128 -0.1166 0.0567 -0.3801 81GLY N60499 4.841 5.610 17.310 -0.3584 0.2958 -0.1405 81GLY HN60500 4.857 5.611 17.408 4.2615 -0.6015 -0.6961 81GLY CA60501 4.912 5.499 17.240 -0.5225 -0.0251 -0.2217 81GLY HA160502 4.964 5.439 17.313 -0.7694 0.1391 0.0954 81GLY HA260503 4.983 5.532 17.166 -1.1430 1.3197 -0.2570 81GLY C60504 4.821 5.414 17.160 0.2288 -0.2039 -0.0700 81GLY O60505 4.853 5.379 17.045 0.1265 0.0964 -0.0424 82MET N60506 4.709 5.376 17.218 -0.1328 -0.3914 0.1865 82MET HN60507 4.693 5.398 17.314 1.0292 -1.8193 0.7454 82MET CA60508 4.614 5.286 17.153 -0.2241 0.0409 0.5596 82MET HA60509 4.666 5.200 17.115 0.0329 1.2612 -2.0668 82MET CB60510 4.507 5.255 17.257 -0.2337 -0.1813 -0.1562 82MET HB160511 4.416 5.209 17.213 -0.8503 1.6617 -0.9217 82MET HB260512 4.468 5.347 17.306 1.4702 -0.3095 1.5588 82MET CG60513 4.560 5.155 17.363 -0.1998 -0.0176 -0.0240 82MET HG160514 4.471 5.133 17.426 -1.1641 -1.1663 -1.7277 82MET HG260515 4.634 5.205 17.429 -1.4299 0.4484 1.0564 82MET SD60516 4.633 4.996 17.305 -0.5138 -0.1196 0.0012 82MET CE60517 4.496 4.943 17.202 0.8762 -0.5022 -0.2705 82MET HE160518 4.399 4.959 17.255 0.5355 0.2559 -1.1049 82MET HE260519 4.501 4.837 17.167 2.6812 -0.5984 0.2027 82MET HE360520 4.488 5.009 17.113 -1.0043 1.5603 1.3130 82MET C60521 4.555 5.342 17.022 -0.2892 0.0992 -0.0079 82MET O60522 4.531 5.276 16.923 0.1584 -0.0254 -0.3706 83ILE N60523 4.529 5.472 17.024 -0.4770 0.3654 0.7972 83ILE HN60524 4.535 5.507 17.117 -1.0463 0.3102 0.8567 83ILE CA60525 4.498 5.553 16.901 0.5325 -0.3760 -0.5630 83ILE HA60526 4.413 5.503 16.856 0.8242 -0.4265 -1.0724 83ILE CB60527 4.451 5.697 16.933 0.3707 0.0042 1.0737 83ILE HB60528 4.544 5.734 16.982 -0.5236 1.4963 1.7155 83ILE CG260529 4.426 5.772 16.798 0.2304 0.2624 -0.6787 83ILE HG2160530 4.382 5.870 16.826 3.9703 1.8414 0.3513 83ILE HG2260531 4.363 5.714 16.729 0.4458 0.0275 -0.6810 83ILE HG2360532 4.517 5.792 16.737 -0.3810 2.6838 -0.9206 83ILE CG160533 4.336 5.710 17.024 0.8340 0.1700 -0.7845 83ILE HG1160534 4.338 5.819 17.048 -0.0742 0.1846 -0.7155 83ILE HG1260535 4.362 5.663 17.121 -0.5941 -0.9107 -0.8863 83ILE CD60536 4.191 5.670 16.984 0.1659 -0.0756 -0.2722 83ILE HD160537 4.132 5.609 17.055 0.5247 -3.0678 -2.3402 83ILE HD260538 4.203 5.607 16.893 0.1674 0.4347 -0.6279 83ILE HD360539 4.146 5.764 16.945 -0.8423 -0.1207 0.7299 83ILE C60540 4.610 5.547 16.792 -0.1873 -0.2954 -0.2708 83ILE O60541 4.584 5.522 16.677 0.2496 0.0655 -0.0933 84PHE N60542 4.738 5.556 16.833 0.0946 -0.0288 0.3814 84PHE HN60543 4.755 5.546 16.931 -2.4222 -4.5680 0.6262 84PHE CA60544 4.845 5.533 16.738 0.3379 -0.3984 0.5996 84PHE HA60545 4.833 5.602 16.655 -0.6669 -0.4572 0.6824 84PHE CB60546 4.978 5.560 16.805 -0.1245 0.3836 -0.1828 84PHE HB160547 4.986 5.488 16.890 0.1090 -0.4180 -0.8747 84PHE HB260548 4.986 5.664 16.844 -1.4766 0.3912 0.1134 84PHE CG60549 5.109 5.543 16.719 0.1459 0.8776 -0.2448 84PHE CD160550 5.109 5.550 16.583 -0.3311 -0.4739 0.1711 84PHE HD160551 5.018 5.574 16.530 -0.2683 -0.8998 -0.1387 84PHE CE160552 5.227 5.535 16.506 -0.0320 0.7125 0.0036 84PHE HE160553 5.215 5.532 16.398 0.4720 0.2174 -0.0442 84PHE CZ60554 5.347 5.518 16.577 -0.6010 0.6270 -0.1903 84PHE HZ60555 5.438 5.508 16.520 -1.5660 -0.1817 -1.6345 84PHE CD260556 5.232 5.533 16.785 0.4454 -0.0923 -0.7085 84PHE HD260557 5.236 5.563 16.888 2.3317 1.1369 -1.0808 84PHE CE260558 5.358 5.530 16.718 0.2891 0.6330 0.1977 84PHE HE260559 5.454 5.537 16.767 0.7378 -0.2672 -0.5272 84PHE C60560 4.836 5.396 16.678 -0.6236 0.8385 -0.2021 84PHE O60561 4.838 5.378 16.556 -0.1947 -0.1800 -0.0223 85ILE N60562 4.815 5.287 16.759 -0.4394 0.1702 -0.1857 85ILE HN60563 4.819 5.302 16.858 -0.6200 -1.7794 0.1575 85ILE CA60564 4.817 5.149 16.710 -0.0250 -0.3577 -0.7363 85ILE HA60565 4.911 5.130 16.659 1.6240 -0.3751 2.1110 85ILE CB60566 4.819 5.058 16.827 0.2087 -0.2266 -0.7650 85ILE HB60567 4.750 5.095 16.905 2.4603 0.4352 1.0317 85ILE CG260568 4.798 4.907 16.784 0.3964 0.8870 0.3458 85ILE HG2160569 4.879 4.868 16.719 -0.0682 -0.8280 0.7478 85ILE HG2260570 4.707 4.889 16.723 1.1652 -0.2570 -0.5006 85ILE HG2360571 4.778 4.854 16.880 -0.5396 1.2445 0.3608 85ILE CG160572 4.953 5.076 16.905 0.0236 -0.5344 0.0018 85ILE HG1160573 4.959 4.990 16.975 1.4217 0.1519 0.7672 85ILE HG1260574 4.940 5.169 16.966 0.9600 0.6054 -1.4776 85ILE CD60575 5.079 5.090 16.821 0.1112 -0.3959 0.4751 85ILE HD160576 5.091 5.190 16.776 -0.7775 0.7727 2.6392 85ILE HD260577 5.087 5.018 16.738 -1.4237 -1.7902 1.4634 85ILE HD360578 5.170 5.078 16.884 1.2100 -0.1680 -1.0287 85ILE C60579 4.698 5.120 16.622 -0.2728 0.2358 -0.1624 85ILE O60580 4.706 5.063 16.510 -0.3275 0.1930 0.0226 86LEU N60581 4.585 5.155 16.677 -0.2219 0.1130 0.8899 86LEU HN60582 4.583 5.198 16.766 -0.9020 1.4517 0.2553 86LEU CA60583 4.462 5.128 16.610 0.0350 -0.0569 -0.2531 86LEU HA60584 4.478 5.027 16.574 2.6749 -0.1830 1.0501 86LEU CB60585 4.341 5.149 16.707 0.6056 -0.5266 0.5842 86LEU HB160586 4.248 5.145 16.648 2.3517 2.3432 -2.7382 86LEU HB260587 4.349 5.252 16.749 -0.8626 -0.3861 0.5741 86LEU CG60588 4.336 5.040 16.820 -0.0328 -0.1468 -0.2309 86LEU HG60589 4.436 5.046 16.867 -0.5156 2.6139 0.6533 86LEU CD160590 4.241 5.095 16.926 0.2680 -0.6037 -0.5054 86LEU HD1160591 4.141 5.097 16.878 0.6467 -0.8034 -1.3226 86LEU HD1260592 4.274 5.197 16.958 -1.9692 0.6765 -1.9915 86LEU HD1360593 4.238 5.031 17.017 -0.6036 0.4446 0.2437 86LEU CD260594 4.316 4.892 16.786 0.1334 -0.0665 -0.5614 86LEU HD2160595 4.413 4.851 16.750 0.4544 0.0930 0.1155 86LEU HD2260596 4.243 4.886 16.703 -1.1951 -0.9099 0.6283 86LEU HD2360597 4.287 4.829 16.872 1.3861 0.4852 0.2927 86LEU C60598 4.436 5.202 16.478 1.0133 0.5103 -0.6183 86LEU O60599 4.382 5.140 16.387 -0.1542 0.6114 -0.1889 87VAL N60600 4.468 5.332 16.464 0.2918 0.5719 0.2717 87VAL HN60601 4.509 5.388 16.536 0.1277 2.3550 -0.9425 87VAL CA60602 4.448 5.409 16.342 0.3134 0.1634 -0.0367 87VAL HA60603 4.353 5.385 16.296 -0.6491 0.5270 1.6621 87VAL CB60604 4.444 5.561 16.369 0.5712 0.0127 -0.7095 87VAL HB60605 4.535 5.582 16.429 0.8727 -1.8325 -0.4666 87VAL CG160606 4.444 5.646 16.244 0.5760 -0.3585 0.1795 87VAL HG1160607 4.367 5.610 16.172 -0.1828 0.4535 0.5699 87VAL HG1260608 4.549 5.662 16.211 0.8148 -0.1359 1.0362 87VAL HG1360609 4.417 5.751 16.266 1.7039 -0.2743 1.1991 87VAL CG260610 4.317 5.592 16.455 -1.0851 0.7954 0.1196 87VAL HG2160611 4.324 5.687 16.512 -0.3825 0.3513 0.7863 87VAL HG2260612 4.304 5.521 16.538 -0.2931 1.7199 1.0685 87VAL HG2360613 4.226 5.592 16.391 -1.8779 1.4623 1.2094 87VAL C60614 4.553 5.363 16.243 -0.9586 0.5095 0.1360 87VAL O60615 4.524 5.360 16.122 -0.3988 -0.1523 -0.4897 88TYR N60616 4.674 5.313 16.293 0.6994 -0.4927 0.2426 88TYR HN60617 4.694 5.317 16.391 -2.6805 -0.4240 1.0735 88TYR CA60618 4.774 5.257 16.209 -0.2851 -0.4796 -0.1384 88TYR HA60619 4.788 5.319 16.121 -0.1540 -0.2818 0.0207 88TYR CB60620 4.911 5.247 16.274 0.4395 0.3219 -0.0349 88TYR HB160621 4.906 5.180 16.363 -3.4407 -1.8729 -1.6714 88TYR HB260622 4.957 5.338 16.319 0.7821 0.4994 -0.7268 88TYR CG60623 5.021 5.203 16.177 0.3527 0.2450 -0.5283 88TYR CD160624 5.093 5.304 16.114 0.7702 -0.6282 0.4819 88TYR HD160625 5.074 5.409 16.131 -0.4328 -0.6684 -0.4794 88TYR CE160626 5.197 5.271 16.025 -0.8422 0.4594 0.4291 88TYR HE160627 5.249 5.350 15.973 2.0665 -1.4789 0.1423 88TYR CZ60628 5.220 5.134 15.993 0.1237 -0.2435 -0.1422 88TYR OH60629 5.314 5.100 15.889 -0.0658 -0.4689 -0.0118 88TYR HH60630 5.329 5.185 15.846 -2.3281 -1.8460 -4.1316 88TYR CD260631 5.057 5.070 16.170 -0.3796 0.0585 -0.2698 88TYR HD260632 5.018 4.989 16.230 0.8758 1.7907 3.2077 88TYR CE260633 5.152 5.039 16.071 0.0601 0.0015 1.3783 88TYR HE260634 5.173 4.935 16.048 0.6804 0.8126 -2.3819 88TYR C60635 4.733 5.124 16.140 0.2247 0.7189 0.1126 88TYR O60636 4.741 5.111 16.020 -1.0228 0.0290 0.2714 89CYS N60637 4.682 5.030 16.219 -0.0230 -0.3660 -0.4714 89CYS HN60638 4.680 5.052 16.316 -0.9173 1.7826 -0.9116 89CYS CA60639 4.614 4.910 16.173 -0.2905 0.1399 0.3697 89CYS HA60640 4.675 4.854 16.103 -1.9789 -0.2344 -0.8585 89CYS CB60641 4.567 4.807 16.290 -0.4776 -0.7518 -0.1334 89CYS HB160642 4.528 4.713 16.246 0.5064 -1.3387 0.2198 89CYS HB260643 4.491 4.850 16.358 -0.0229 -2.5100 1.5546 89CYS SG60644 4.719 4.770 16.386 0.2489 0.2547 -0.3106 89CYS HG160645 4.727 4.899 16.413 -0.7782 0.2120 0.2508 89CYS C60646 4.488 4.939 16.085 -0.5310 -0.7710 0.0565 89CYS O60647 4.475 4.876 15.982 -0.0186 -0.2852 0.4597 90THR N60648 4.397 5.028 16.127 -0.5418 0.2130 -0.0890 90THR HN60649 4.414 5.075 16.213 -3.4498 0.8606 0.2267 90THR CA60650 4.264 5.034 16.068 -0.4223 0.4314 -0.1074 90THR HA60651 4.255 4.950 16.001 2.0344 0.1625 -0.1853 90THR CB60652 4.150 5.018 16.159 -0.0670 0.3036 0.4340 90THR HB60653 4.055 4.995 16.107 -0.3440 2.8379 -0.2906 90THR OG160654 4.149 5.124 16.248 0.4011 1.1296 -0.5414 90THR HG160655 4.233 5.127 16.294 0.7488 0.3225 -1.1050 90THR CG260656 4.184 4.894 16.257 0.4260 0.2751 0.5806 90THR HG2160657 4.162 4.809 16.188 0.4186 0.3927 0.4365 90THR HG2260658 4.120 4.885 16.347 2.0537 -1.8375 1.5902 90THR HG2360659 4.291 4.878 16.282 0.2616 0.6186 1.5495 90THR C60660 4.235 5.153 15.973 -0.2670 -0.0261 0.0626 90THR O60661 4.126 5.162 15.914 0.0252 -0.8720 -0.4514 91ALA N60662 4.334 5.239 15.946 0.5382 0.0205 0.2712 91ALA HN60663 4.422 5.249 15.992 -0.0832 2.7276 1.0687 91ALA CA60664 4.304 5.338 15.848 -0.6268 -0.1175 -0.0850 91ALA HA60665 4.227 5.400 15.891 0.3084 1.7043 -0.9688 91ALA CB60666 4.421 5.439 15.837 0.5063 -0.0005 -0.3243 91ALA HB160667 4.443 5.484 15.936 0.4194 -0.3904 -0.1258 91ALA HB260668 4.396 5.522 15.767 0.8012 -1.0651 -1.7277 91ALA HB360669 4.517 5.388 15.815 0.1960 -0.4903 -0.5525 91ALA C60670 4.270 5.292 15.709 0.1147 -1.0326 -0.6882 91ALA O60671 4.181 5.343 15.648 0.1145 -0.1112 -0.1861 92GLY N60672 4.331 5.189 15.654 0.1201 -0.2538 0.0307 92GLY HN60673 4.410 5.154 15.704 0.2416 1.0546 0.7994 92GLY CA60674 4.300 5.133 15.521 -0.0582 -0.2939 0.2154 92GLY HA160675 4.383 5.066 15.505 1.0522 0.3983 2.5987 92GLY HA260676 4.282 5.213 15.451 -0.3783 -1.2672 -0.8475 92GLY C60677 4.187 5.035 15.522 -0.1895 0.1668 0.0750 92GLY O60678 4.159 4.964 15.421 -0.2499 0.3714 -0.0706 93ILE N60679 4.118 5.032 15.635 0.5071 0.4824 0.2627 93ILE HN60680 4.147 5.088 15.712 0.4246 -0.7184 1.1922 93ILE CA60681 4.019 4.935 15.668 0.4787 0.0433 -0.0666 93ILE HA60682 4.007 4.867 15.585 -1.8006 -0.0777 0.2776 93ILE CB60683 4.040 4.854 15.802 -0.2497 -0.1425 -0.2149 93ILE HB60684 4.035 4.921 15.890 -0.7666 -0.6617 0.1576 93ILE CG260685 3.914 4.766 15.822 -0.3159 0.2232 -0.7879 93ILE HG2160686 3.917 4.694 15.906 -2.8641 1.0989 0.1501 93ILE HG2260687 3.888 4.714 15.727 3.4021 -2.0606 -0.7536 93ILE HG2360688 3.825 4.826 15.852 0.9743 2.1127 -0.5970 93ILE CG160689 4.163 4.763 15.804 0.5411 -0.0999 0.4132 93ILE HG1160690 4.166 4.711 15.901 -0.4058 -0.4855 0.2385 93ILE HG1260691 4.248 4.835 15.807 -2.2118 3.3998 0.8853 93ILE CD60692 4.178 4.664 15.687 -0.1551 -0.2618 -0.1806 93ILE HD160693 4.165 4.706 15.585 -0.0870 0.9203 0.2798 93ILE HD260694 4.114 4.574 15.697 0.5739 -0.9071 -1.1494 93ILE HD360695 4.277 4.615 15.693 -0.6059 -1.2076 -0.3948 93ILE C60696 3.882 5.006 15.676 -0.0209 1.1646 -0.1913 93ILE O60697 3.800 5.005 15.587 -0.2613 0.2737 0.0942 94SER N60698 3.855 5.070 15.799 0.1509 0.6833 0.1846 94SER HN60699 3.931 5.062 15.864 1.4494 0.4832 -1.2883 94SER CA60700 3.743 5.161 15.831 0.8264 0.1039 0.7013 94SER HA60701 3.662 5.142 15.762 0.1054 -2.0797 2.0790 94SER CB60702 3.690 5.133 15.973 0.3554 0.2467 -0.6511 94SER HB160703 3.642 5.033 15.971 1.6637 -0.4691 1.1357 94SER HB260704 3.614 5.209 16.002 -1.9191 -1.4702 -1.7881 94SER OG60705 3.801 5.127 16.063 0.1377 0.0217 0.3429 94SER HG160706 3.766 5.174 16.139 -0.0564 -0.2156 0.4008 94SER C60707 3.779 5.310 15.839 0.3039 -0.2658 0.1141 94SER O60708 3.689 5.388 15.818 0.0596 0.0073 -0.1423 95GLY N60709 3.908 5.347 15.869 0.2647 0.1292 0.2782 95GLY HN60710 3.976 5.275 15.880 -0.4056 -1.0533 -2.4938 95GLY CA60711 3.936 5.487 15.889 -1.3069 -0.2145 0.0091 95GLY HA160712 3.863 5.551 15.841 -2.1459 -1.0286 0.1627 95GLY HA260713 4.028 5.503 15.835 -2.3302 0.2411 -1.6581 95GLY C60714 3.955 5.517 16.041 -0.0102 -0.1750 0.4145 95GLY O60715 3.975 5.640 16.077 -0.0752 -0.2550 -0.0278 96GLY N60716 3.956 5.410 16.123 0.0450 0.0217 0.4568 96GLY HN60717 3.948 5.317 16.089 1.0322 -0.1142 0.5699 96GLY CA60718 3.982 5.397 16.269 0.4887 -0.7329 0.2182 96GLY HA160719 4.090 5.396 16.274 0.6962 0.4027 -2.2852 96GLY HA260720 3.939 5.301 16.293 0.1904 -0.5382 0.4688 96GLY C60721 3.921 5.500 16.351 0.9810 -0.1237 -0.6025 96GLY O60722 3.985 5.579 16.425 -0.1369 0.1668 -0.0285 97HSD N60723 3.789 5.513 16.333 0.2139 0.3363 0.4582 97HSD HN60724 3.745 5.433 16.292 1.7907 -0.0288 -0.5862 97HSD CA60725 3.713 5.622 16.395 -0.1556 -0.5105 0.0042 97HSD HA60726 3.770 5.708 16.365 0.3639 -0.3820 1.3069 97HSD CB60727 3.571 5.641 16.326 0.3282 0.8329 0.7692 97HSD HB160728 3.534 5.731 16.381 2.4318 0.8318 2.3246 97HSD HB260729 3.507 5.553 16.346 1.7427 -0.1523 1.0781 97HSD ND160730 3.685 5.665 16.103 0.8782 0.1349 -0.1704 97HSD HD160731 3.775 5.641 16.139 1.3028 1.6327 -0.1573 97HSD CG60732 3.568 5.669 16.172 0.0934 0.5010 0.4692 97HSD CE160733 3.657 5.700 15.980 -0.2006 -0.4339 0.6391 97HSD HE160734 3.729 5.690 15.899 -0.7244 -0.5930 0.1840 97HSD NE260735 3.531 5.729 15.961 0.5319 -0.7337 0.0933 97HSD CD260736 3.471 5.707 16.086 0.0745 -0.2476 0.0453 97HSD HD260737 3.367 5.733 16.101 0.1441 0.6593 -0.9103 97HSD C60738 3.698 5.632 16.545 -1.2620 0.0196 -0.4766 97HSD O60739 3.714 5.736 16.603 -0.2517 -0.1949 -1.3721 98ILE N60740 3.661 5.518 16.606 -0.1098 -0.3597 -0.6165 98ILE HN60741 3.637 5.446 16.541 -1.9844 -0.5852 0.2496 98ILE CA60742 3.664 5.474 16.741 0.0695 -1.0935 -0.3248 98ILE HA60743 3.616 5.378 16.733 -0.8333 -0.7029 0.2588 98ILE CB60744 3.803 5.457 16.795 -0.7065 0.4092 0.2822 98ILE HB60745 3.854 5.555 16.790 0.2213 0.1217 2.8133 98ILE CG260746 3.813 5.412 16.936 0.2347 0.3072 0.4206 98ILE HG2160747 3.917 5.381 16.962 1.1288 3.0020 0.4446 98ILE HG2260748 3.745 5.326 16.953 1.1555 -0.6687 -0.6687 98ILE HG2360749 3.800 5.505 16.996 1.7137 0.4740 0.5357 98ILE CG160750 3.892 5.367 16.707 -0.5820 0.6405 0.3202 98ILE HG1160751 3.987 5.353 16.763 -1.3866 -1.1613 1.3343 98ILE HG1260752 3.923 5.410 16.610 2.0293 -2.4944 -0.4166 98ILE CD60753 3.830 5.235 16.653 -0.0713 0.1499 0.3499 98ILE HD160754 3.784 5.170 16.730 -1.6637 1.7596 0.8282 98ILE HD260755 3.901 5.181 16.587 -0.5073 -0.7897 0.6409 98ILE HD360756 3.742 5.262 16.591 -1.3452 -2.1740 1.0534 98ILE C60757 3.576 5.552 16.840 -0.9681 0.2026 0.1102 98ILE O60758 3.550 5.514 16.953 0.5778 -0.1479 -0.6803 99ASN N60759 3.537 5.674 16.803 -0.4090 -0.5631 0.3115 99ASN HN60760 3.549 5.685 16.705 -1.0701 -0.8174 0.1929 99ASN CA60761 3.476 5.771 16.885 -0.5460 -0.1254 0.5687 99ASN HA60762 3.445 5.729 16.979 -2.2350 2.0702 1.0861 99ASN CB60763 3.595 5.866 16.907 1.5146 -1.1193 0.3806 99ASN HB160764 3.628 5.907 16.809 1.5072 -0.2198 0.7417 99ASN HB260765 3.682 5.807 16.942 2.0454 0.1216 1.2502 99ASN CG60766 3.563 5.989 16.997 -0.7095 0.4545 0.4690 99ASN OD160767 3.449 6.027 17.021 0.4104 0.6401 -0.2269 99ASN ND260768 3.670 6.064 17.030 0.0695 -0.8640 0.7541 99ASN HD2160769 3.655 6.130 17.104 0.4038 -0.8421 0.8031 99ASN HD2260770 3.763 6.036 17.006 0.0269 -1.7779 1.5951 99ASN C60771 3.353 5.838 16.816 -0.3366 -0.4847 0.3347 99ASN O60772 3.358 5.904 16.712 -0.9000 -0.2344 -0.0583 100PRO N60773 3.241 5.833 16.883 0.3524 -0.4860 -0.3250 100PRO CD60774 3.207 5.738 16.981 -0.2721 0.1515 -0.1914 100PRO HD160775 3.250 5.773 17.077 1.1335 0.0462 -0.7607 100PRO HD260776 3.239 5.634 16.959 -1.2648 -0.3262 0.5688 100PRO CA60777 3.122 5.901 16.839 0.6018 -0.3799 -0.0433 100PRO HA60778 3.078 5.853 16.752 -0.1638 0.4874 -0.1567 100PRO CB60779 3.011 5.874 16.941 0.0038 0.2069 0.2743 100PRO HB160780 2.918 5.862 16.881 -0.1499 -0.7244 0.6825 100PRO HB260781 3.020 5.948 17.024 1.0401 0.5378 -0.1159 100PRO CG60782 3.058 5.741 17.005 0.2666 -0.1210 0.5566 100PRO HG160783 3.034 5.740 17.113 0.2744 0.2627 0.5653 100PRO HG260784 3.021 5.657 16.943 -1.4912 2.0091 -1.4957 100PRO C60785 3.129 6.048 16.806 -0.2686 0.0976 0.0128 100PRO O60786 3.061 6.084 16.717 0.3189 0.4219 0.1553 101ALA N60787 3.214 6.119 16.879 -0.4391 0.1799 0.2866 101ALA HN60788 3.261 6.079 16.957 1.5875 -3.0581 -2.3127 101ALA CA60789 3.240 6.263 16.856 0.4367 -0.1739 0.3529 101ALA HA60790 3.140 6.299 16.835 -0.1042 -0.3801 2.4267 101ALA CB60791 3.300 6.337 16.987 -0.1311 0.6527 0.4009 101ALA HB160792 3.235 6.315 17.075 -1.1626 -0.6313 -0.6334 101ALA HB260793 3.303 6.446 16.965 -0.9321 0.7864 0.9304 101ALA HB360794 3.402 6.296 17.005 -0.7486 -1.5821 -0.7452 101ALA C60795 3.315 6.290 16.733 -0.4567 -0.1267 0.8652 101ALA O60796 3.280 6.377 16.651 0.0398 1.1901 -0.3760 102VAL N60797 3.424 6.211 16.706 0.5204 -0.5104 -0.4757 102VAL HN60798 3.444 6.129 16.758 0.8900 -0.2476 -0.2001 102VAL CA60799 3.504 6.216 16.583 0.2935 -0.3006 -0.0046 102VAL HA60800 3.525 6.320 16.566 2.7078 -0.6248 0.5216 102VAL CB60801 3.639 6.134 16.588 -0.3987 0.2865 -0.0484 102VAL HB60802 3.612 6.033 16.624 -0.9773 0.7584 0.9043 102VAL CG160803 3.706 6.124 16.449 -0.3127 0.1481 0.1704 102VAL HG1160804 3.728 6.226 16.412 1.2803 0.0490 0.7675 102VAL HG1260805 3.656 6.070 16.366 1.5756 -0.7315 -0.4617 102VAL HG1360806 3.806 6.077 16.461 -0.8084 -1.3592 -1.1965 102VAL CG260807 3.738 6.202 16.684 0.5327 -0.0574 0.7728 102VAL HG2160808 3.838 6.155 16.690 0.3046 -0.8723 -0.9307 102VAL HG2260809 3.694 6.204 16.786 -1.7707 -0.7947 -0.1417 102VAL HG2360810 3.754 6.304 16.643 1.5015 -0.8149 -0.8614 102VAL C60811 3.427 6.165 16.461 0.0051 -0.3301 0.5603 102VAL O60812 3.432 6.223 16.348 0.3015 -0.2605 -0.2983 103THR N60813 3.348 6.062 16.471 0.0061 0.0073 -0.1241 103THR HN60814 3.351 6.018 16.561 2.0348 4.8975 2.6160 103THR CA60815 3.261 6.010 16.369 0.1296 0.2385 0.1423 103THR HA60816 3.320 5.988 16.281 -1.9658 -2.2341 -0.7737 103THR CB60817 3.188 5.873 16.402 -0.2586 0.0940 0.2254 103THR HB60818 3.115 5.888 16.484 -0.4718 0.4028 -0.0145 103THR OG160819 3.291 5.783 16.447 -0.1844 0.3267 0.1560 103THR HG160820 3.315 5.820 16.533 0.5692 1.9881 -0.7230 103THR CG260821 3.135 5.807 16.275 0.8334 -0.1935 -0.5507 103THR HG2160822 3.220 5.810 16.204 3.3716 2.3162 2.2899 103THR HG2260823 3.052 5.869 16.235 1.1567 0.8969 0.3861 103THR HG2360824 3.087 5.709 16.295 -2.0699 1.3723 0.7947 103THR C60825 3.154 6.105 16.332 -0.3366 -0.4539 0.7722 103THR O60826 3.126 6.134 16.215 -0.3292 0.6566 -0.3382 104PHE N60827 3.092 6.166 16.434 -0.0482 -0.3063 0.1129 104PHE HN60828 3.108 6.130 16.525 1.7394 -0.4990 -0.2424 104PHE CA60829 3.000 6.280 16.424 0.3581 0.3110 -0.1086 104PHE HA60830 2.925 6.244 16.355 3.3646 1.0078 -4.0543 104PHE CB60831 2.936 6.319 16.562 0.3481 -0.3407 -0.4141 104PHE HB160832 3.021 6.348 16.627 0.9104 0.5205 -1.4955 104PHE HB260833 2.882 6.226 16.590 0.9455 -0.3532 0.7466 104PHE CG60834 2.844 6.438 16.543 0.1450 -0.1552 -0.2349 104PHE CD160835 2.707 6.418 16.513 -0.5234 -0.5859 -0.2384 104PHE HD160836 2.670 6.319 16.493 -0.3013 -0.2776 -2.4522 104PHE CE160837 2.622 6.525 16.504 -0.0184 0.1096 0.8545 104PHE HE160838 2.515 6.515 16.495 -0.0218 0.6539 0.1887 104PHE CZ60839 2.663 6.656 16.536 -0.2079 0.0276 -0.0826 104PHE HZ60840 2.602 6.745 16.526 0.2654 0.1898 -1.7559 104PHE CD260841 2.885 6.571 16.578 0.0124 0.6410 -0.5246 104PHE HD260842 2.985 6.590 16.613 -0.3684 -1.8535 2.3815 104PHE CE260843 2.799 6.679 16.569 0.1707 -0.2801 0.0767 104PHE HE260844 2.833 6.780 16.585 0.9221 -0.4064 -0.6335 104PHE C60845 3.071 6.394 16.345 0.2632 1.2225 -0.5175 104PHE O60846 3.014 6.440 16.246 0.1534 0.5687 0.4069 105GLY N60847 3.193 6.426 16.381 -0.0293 -0.1024 0.8562 105GLY HN60848 3.233 6.374 16.456 0.5496 -0.5674 0.2293 105GLY CA60849 3.263 6.538 16.314 -0.2178 0.1285 0.1845 105GLY HA160850 3.355 6.548 16.371 -0.8295 -3.4920 2.0989 105GLY HA260851 3.199 6.625 16.318 1.7594 1.6216 2.1739 105GLY C60852 3.293 6.510 16.172 -0.4565 -0.0375 -0.2953 105GLY O60853 3.289 6.597 16.087 -0.7164 0.3744 -0.0574 106LEU N60854 3.316 6.378 16.133 0.0363 -0.2270 -0.0206 106LEU HN60855 3.339 6.312 16.204 -1.2883 -1.4245 -0.6540 106LEU CA60856 3.346 6.341 15.994 0.5627 1.2934 -0.0493 106LEU HA60857 3.399 6.426 15.954 1.1975 1.6273 1.4305 106LEU CB60858 3.427 6.203 15.992 0.6200 -0.1173 0.3747 106LEU HB160859 3.426 6.166 15.888 -1.3912 -2.4862 1.1356 106LEU HB260860 3.370 6.123 16.045 1.5465 -0.2762 1.1599 106LEU CG60861 3.561 6.197 16.056 0.3680 0.3153 0.1132 106LEU HG60862 3.564 6.265 16.144 1.5603 -0.3796 0.6454 106LEU CD160863 3.599 6.054 16.104 0.0235 -0.0736 -0.3058 106LEU HD1160864 3.687 6.065 16.171 0.2534 1.6639 -0.8355 106LEU HD1260865 3.621 5.981 16.023 -1.3994 -0.9655 0.0785 106LEU HD1360866 3.514 6.008 16.159 0.3525 -1.5229 -0.9731 106LEU CD260867 3.659 6.252 15.950 -0.2172 0.0260 0.0889 106LEU HD2160868 3.767 6.255 15.974 0.2825 -0.8965 -1.8396 106LEU HD2260869 3.616 6.352 15.930 -2.1567 -0.5525 1.1172 106LEU HD2360870 3.663 6.189 15.858 0.2322 0.4951 -0.2207 106LEU C60871 3.216 6.335 15.916 0.2946 0.7794 0.4367 106LEU O60872 3.208 6.355 15.794 0.0336 0.0899 0.7383 107LEU N60873 3.100 6.309 15.989 0.1582 0.4167 -0.3211 107LEU HN60874 3.098 6.281 16.085 0.0237 0.1294 -0.4078 107LEU CA60875 2.962 6.308 15.929 0.1351 0.3664 0.4642 107LEU HA60876 2.962 6.251 15.837 -0.5671 -0.5849 1.0378 107LEU CB60877 2.863 6.246 16.041 -0.0291 0.5183 0.1830 107LEU HB160878 2.878 6.293 16.141 -0.0533 2.0623 -0.5104 107LEU HB260879 2.902 6.142 16.037 2.0631 1.3149 -1.3409 107LEU CG60880 2.712 6.254 16.003 0.1342 0.1138 -0.3339 107LEU HG60881 2.684 6.353 15.960 -0.4344 -0.1012 -0.4741 107LEU CD160882 2.678 6.149 15.898 -0.1328 0.2566 -0.4741 107LEU HD1160883 2.737 6.145 15.804 0.5794 -0.4499 -0.0034 107LEU HD1260884 2.569 6.160 15.875 -0.4485 1.4943 1.4421 107LEU HD1360885 2.690 6.048 15.942 1.1067 0.9817 0.9498 107LEU CD260886 2.627 6.231 16.127 0.1929 -0.7549 -1.6889 107LEU HD2160887 2.612 6.319 16.193 -0.4962 -1.3013 -1.1095 107LEU HD2260888 2.657 6.141 16.184 1.1293 0.9899 0.7531 107LEU HD2360889 2.523 6.206 16.099 -1.2049 -0.5870 2.6255 107LEU C60890 2.920 6.454 15.894 -0.6437 0.2048 -0.8324 107LEU O60891 2.856 6.471 15.788 0.1206 -0.6688 0.0723 108LEU N60892 2.950 6.555 15.979 0.3683 0.2305 -0.4534 108LEU HN60893 2.997 6.534 16.065 -1.5535 -0.0820 0.6003 108LEU CA60894 2.936 6.696 15.939 0.4191 0.5224 -1.1303 108LEU HA60895 2.834 6.703 15.906 0.0680 -1.4611 -0.6386 108LEU CB60896 2.974 6.797 16.045 -0.5593 -0.1070 -0.1505 108LEU HB160897 2.938 6.896 16.010 2.1384 1.5996 1.5273 108LEU HB260898 3.084 6.799 16.058 -0.8565 0.5095 3.0202 108LEU CG60899 2.914 6.781 16.189 0.3431 -0.2905 -0.7219 108LEU HG60900 2.937 6.686 16.243 0.4054 0.6435 0.9441 108LEU CD160901 2.974 6.887 16.278 -0.0809 -0.3236 0.0709 108LEU HD1160902 2.948 6.987 16.237 -1.3201 -0.3964 0.6346 108LEU HD1260903 3.084 6.873 16.282 -0.1772 -0.8546 1.1133 108LEU HD1360904 2.932 6.877 16.380 -0.0880 -0.6319 0.0387 108LEU CD260905 2.762 6.804 16.195 0.8991 0.1531 0.5473 108LEU HD2160906 2.716 6.728 16.129 1.4486 -0.2137 0.5732 108LEU HD2260907 2.731 6.909 16.177 -0.3499 -0.2270 0.3874 108LEU HD2360908 2.720 6.778 16.295 2.1229 0.9002 1.2834 108LEU C60909 3.000 6.737 15.806 -0.0797 0.0667 -0.5715 108LEU O60910 2.930 6.782 15.714 -0.2897 0.1751 -0.0315 109ALA N60911 3.134 6.704 15.792 0.2138 0.1424 -0.1937 109ALA HN60912 3.181 6.660 15.868 -1.6207 1.4583 1.8272 109ALA CA60913 3.217 6.754 15.680 0.0458 -0.4803 0.7629 109ALA HA60914 3.175 6.850 15.653 1.4280 -0.4218 -1.3583 109ALA CB60915 3.363 6.788 15.729 -0.1521 -0.0853 0.5438 109ALA HB160916 3.425 6.697 15.750 1.1637 0.9199 1.1955 109ALA HB260917 3.367 6.850 15.821 0.8954 1.4153 -0.4637 109ALA HB360918 3.405 6.851 15.648 -1.7190 -1.5096 -1.4598 109ALA C60919 3.215 6.669 15.551 -0.3127 -1.0253 -0.1430 109ALA O60920 3.301 6.680 15.459 0.1809 0.2887 0.7969 110ARG N60921 3.110 6.583 15.543 0.8272 0.8602 -0.2894 110ARG HN60922 3.049 6.589 15.621 1.6079 1.4883 0.2885 110ARG CA60923 3.072 6.504 15.431 -0.1447 0.1370 0.3677 110ARG HA60924 2.973 6.463 15.447 1.2387 -3.5162 0.5250 110ARG CB60925 3.061 6.587 15.295 -0.1151 0.5098 0.4339 110ARG HB160926 3.008 6.521 15.224 -1.7295 1.3963 0.7693 110ARG HB260927 3.164 6.601 15.257 0.2106 -1.8677 0.2814 110ARG CG60928 2.985 6.716 15.301 0.6887 0.1097 -0.0612 110ARG HG160929 2.957 6.738 15.195 -2.7027 1.0338 0.8835 110ARG HG260930 3.048 6.798 15.341 0.0311 0.7362 -0.2747 110ARG CD60931 2.845 6.703 15.373 0.0132 0.0147 0.1969 110ARG HD160932 2.853 6.703 15.484 0.0835 -2.6479 0.2461 110ARG HD260933 2.813 6.602 15.340 1.5334 -1.3979 2.7540 110ARG NE60934 2.751 6.810 15.319 0.4501 0.0446 0.1961 110ARG HE60935 2.787 6.867 15.244 1.2984 -0.4464 0.2212 110ARG CZ60936 2.643 6.848 15.386 0.0198 0.1461 0.7530 110ARG NH160937 2.562 6.941 15.335 0.3354 0.9780 0.1821 110ARG HH1160938 2.471 6.947 15.375 -0.4014 1.5590 -1.5296 110ARG HH1260939 2.584 6.980 15.246 -0.3722 0.0750 -0.4131 110ARG NH260940 2.601 6.787 15.498 0.4463 -0.1652 1.0419 110ARG HH2160941 2.647 6.702 15.525 0.8801 0.4467 2.3356 110ARG HH2260942 2.506 6.796 15.527 0.4161 -1.7700 1.5204 110ARG C60943 3.160 6.383 15.398 0.5064 0.3210 -0.7962 110ARG O60944 3.156 6.330 15.292 -0.3080 0.1004 -0.3688 111LYS N60945 3.243 6.336 15.499 0.4436 -0.7666 0.0416 111LYS HN60946 3.253 6.385 15.585 -0.2104 -2.3671 1.0672 111LYS CA60947 3.332 6.229 15.482 -0.7761 0.3895 0.0792 111LYS HA60948 3.349 6.212 15.376 -2.8914 -1.7706 -0.0046 111LYS CB60949 3.469 6.242 15.548 -0.4148 -0.0274 -0.0531 111LYS HB160950 3.528 6.148 15.543 3.0018 1.8534 1.4072 111LYS HB260951 3.461 6.275 15.653 0.9620 -0.2600 0.1409 111LYS CG60952 3.555 6.352 15.473 -0.5460 0.1702 -0.0254 111LYS HG160953 3.646 6.381 15.529 -1.3150 1.7127 0.4665 111LYS HG260954 3.493 6.444 15.472 -0.7979 0.0087 0.4155 111LYS CD60955 3.589 6.315 15.331 -0.2678 0.3727 0.7220 111LYS HD160956 3.493 6.328 15.277 -0.1781 -0.0979 0.4440 111LYS HD260957 3.612 6.207 15.318 0.9024 0.8389 -1.6188 111LYS CE60958 3.696 6.394 15.263 0.0960 0.2302 -0.3128 111LYS HE160959 3.794 6.369 15.309 0.3859 3.0813 0.8319 111LYS HE260960 3.676 6.503 15.273 -3.1055 0.2182 -4.0321 111LYS NZ60961 3.713 6.361 15.119 0.2219 0.0606 0.1608 111LYS HZ160962 3.794 6.417 15.084 -0.6467 1.0817 -0.2782 111LYS HZ260963 3.629 6.386 15.063 0.2267 0.0001 0.1273 111LYS HZ360964 3.743 6.263 15.102 2.0678 0.5598 0.2813 111LYS C60965 3.267 6.094 15.515 -0.9435 0.0611 -0.6043 111LYS O60966 3.315 5.992 15.460 0.1747 0.3319 0.5221 112VAL N60967 3.166 6.092 15.601 -0.1401 0.2494 0.0099 112VAL HN60968 3.129 6.178 15.635 -2.0219 -0.7695 0.6717 112VAL CA60969 3.104 5.964 15.647 -0.4618 -0.8479 0.3018 112VAL HA60970 3.139 5.881 15.586 0.3707 0.2036 -0.6925 112VAL CB60971 3.139 5.935 15.791 -0.0581 -0.2935 0.6136 112VAL HB60972 3.113 6.023 15.854 -0.1649 1.0779 -1.2774 112VAL CG160973 3.062 5.819 15.856 -0.5242 -0.3160 -0.2731 112VAL HG1160974 3.094 5.721 15.816 1.2594 -0.1257 0.6136 112VAL HG1260975 2.954 5.827 15.832 -0.3182 -1.2520 -1.5871 112VAL HG1360976 3.077 5.816 15.966 1.7230 0.7784 -0.5033 112VAL CG260977 3.290 5.917 15.801 0.1432 -0.5068 -0.0840 112VAL HG2160978 3.335 5.838 15.737 -0.0206 -0.4954 -0.2126 112VAL HG2260979 3.306 5.887 15.907 0.0510 -1.2406 -0.2711 112VAL HG2360980 3.345 6.012 15.782 2.2204 -1.8078 -0.9296 112VAL C60981 2.957 5.977 15.627 0.3971 0.3357 -0.0713 112VAL O60982 2.901 6.077 15.670 0.2651 -0.5432 0.3187 113SER N60983 2.887 5.884 15.562 0.6625 0.5416 -0.7191 113SER HN60984 2.930 5.801 15.526 -0.2690 0.2348 -1.1570 113SER CA60985 2.741 5.884 15.558 0.4770 -0.1743 0.2381 113SER HA60986 2.716 5.983 15.523 2.7419 0.4904 0.3182 113SER CB60987 2.679 5.782 15.464 0.1932 0.3107 0.6863 113SER HB160988 2.724 5.805 15.365 -1.7673 0.2862 -0.2787 113SER HB260989 2.571 5.799 15.443 0.1070 -0.0095 0.8554 113SER OG60990 2.715 5.646 15.479 0.0515 -0.1504 0.1822 113SER HG160991 2.707 5.604 15.393 0.5208 -1.1069 0.5906 113SER C60992 2.665 5.868 15.684 0.0938 -0.7655 0.5208 113SER O60993 2.719 5.826 15.784 0.3162 0.3486 -0.1307 114LEU N60994 2.535 5.912 15.689 -0.4217 -0.0124 -0.2442 114LEU HN60995 2.501 5.969 15.615 2.2260 1.2337 -0.5972 114LEU CA60996 2.444 5.893 15.795 -0.9598 -0.3023 -0.2022 114LEU HA60997 2.488 5.938 15.883 -1.1725 -0.7661 0.1502 114LEU CB60998 2.312 5.965 15.765 0.4455 0.6872 -0.3067 114LEU HB160999 2.262 5.926 15.674 2.0818 -0.9469 -0.5487 114LEU HB261000 2.329 6.072 15.737 -1.0984 1.3670 1.1471 114LEU CG61001 2.199 5.963 15.870 0.1999 0.1617 -0.1317 114LEU HG61002 2.187 5.857 15.899 1.7604 0.1699 0.6537 114LEU CD161003 2.235 6.037 15.997 0.0042 -0.4204 0.7432 114LEU HD1161004 2.178 6.030 16.092 -2.9465 0.4656 -0.8518 114LEU HD1261005 2.240 6.144 15.969 0.3550 -0.8596 -0.9625 114LEU HD1361006 2.338 6.009 16.026 -0.4543 -2.8026 0.2717 114LEU CD261007 2.067 6.021 15.826 -0.6652 -0.1735 0.1383 114LEU HD2161008 1.990 6.004 15.904 -0.8908 -0.6338 -0.1818 114LEU HD2261009 2.014 5.971 15.742 -1.6329 -0.0175 0.6460 114LEU HD2361010 2.070 6.129 15.800 1.2872 -0.0932 0.5006 114LEU C61011 2.432 5.748 15.831 -0.3338 0.0801 -0.4962 114LEU O61012 2.437 5.710 15.951 -0.8779 0.2178 -0.0783 115ILE N61013 2.419 5.655 15.732 0.3154 -0.3515 -0.3455 115ILE HN61014 2.406 5.680 15.636 0.8474 -0.7036 -0.5200 115ILE CA61015 2.409 5.508 15.751 -0.6331 0.1708 -0.1392 115ILE HA61016 2.347 5.481 15.835 0.4084 -3.9112 -0.4858 115ILE CB61017 2.349 5.434 15.637 0.7221 0.5625 -0.1246 115ILE HB61018 2.414 5.431 15.547 1.3570 -0.2308 0.3426 115ILE CG261019 2.319 5.287 15.683 -0.0878 0.4514 0.3258 115ILE HG2161020 2.268 5.280 15.782 -0.5232 1.5942 0.2043 115ILE HG2261021 2.401 5.213 15.685 -1.6131 -1.3156 0.9653 115ILE HG2361022 2.242 5.243 15.615 -0.1074 -0.8814 1.1782 115ILE CG161023 2.210 5.499 15.596 0.9785 -0.5378 0.0073 115ILE HG1161024 2.154 5.440 15.520 -0.8844 1.0754 0.0472 115ILE HG1261025 2.226 5.589 15.533 -0.8869 -0.7102 -0.7866 115ILE CD61026 2.100 5.527 15.711 -0.3445 -1.0182 0.5469 115ILE HD161027 2.091 5.445 15.786 -0.9033 0.0476 1.6800 115ILE HD261028 2.006 5.563 15.664 0.8403 0.0141 -1.1424 115ILE HD361029 2.140 5.611 15.771 2.6614 -2.4230 0.6675 115ILE C61030 2.541 5.452 15.798 -0.3004 -0.3574 0.0853 115ILE O61031 2.546 5.354 15.868 -0.0377 0.4230 0.3760 116ARG N61032 2.656 5.498 15.750 -0.1714 -0.7174 0.3596 116ARG HN61033 2.649 5.569 15.681 -1.6918 -1.2236 -0.0552 116ARG CA61034 2.782 5.448 15.795 -0.1204 0.3413 0.5539 116ARG HA61035 2.771 5.341 15.798 3.1317 -0.2620 -2.1325 116ARG CB61036 2.897 5.491 15.697 -0.1422 -0.7312 -0.4746 116ARG HB161037 2.905 5.600 15.681 -3.0088 -0.4085 -0.1632 116ARG HB261038 2.867 5.444 15.601 -0.3064 0.0597 -0.8092 116ARG CG61039 3.033 5.444 15.753 -0.0781 0.3508 -0.9350 116ARG HG161040 3.027 5.334 15.771 -1.1685 0.6832 1.0120 116ARG HG261041 3.048 5.489 15.854 -2.0629 -3.7448 1.4562 116ARG CD61042 3.146 5.477 15.659 -0.3813 -0.0068 0.4127 116ARG HD161043 3.233 5.434 15.712 -0.0885 -1.1820 -0.9370 116ARG HD261044 3.154 5.586 15.643 -1.9195 0.3055 1.5130 116ARG NE61045 3.115 5.396 15.535 0.0784 0.3933 -0.0330 116ARG HE61046 3.035 5.425 15.482 -0.0267 -0.4901 -0.3670 116ARG CZ61047 3.194 5.318 15.468 0.4716 0.2880 -0.0152 116ARG NH161048 3.311 5.277 15.505 -0.6547 0.3510 -0.4168 116ARG HH1161049 3.347 5.317 15.589 0.6780 -1.8759 0.1709 116ARG HH1261050 3.378 5.252 15.434 0.3407 1.5539 0.0655 116ARG NH261051 3.134 5.269 15.358 0.7163 -0.1873 -0.2914 116ARG HH2161052 3.046 5.316 15.348 0.2774 -0.3523 2.0684 116ARG HH2261053 3.172 5.199 15.299 1.0677 -0.2484 0.0066 116ARG C61054 2.807 5.493 15.936 -0.2739 0.3195 -0.4473 116ARG O61055 2.846 5.410 16.019 -0.6864 -0.1984 -0.1178 117ALA N61056 2.776 5.621 15.975 0.0419 -0.2821 0.3366 117ALA HN61057 2.736 5.681 15.906 -0.1883 -1.3831 -0.5054 117ALA CA61058 2.800 5.664 16.116 -0.1579 -0.2405 0.1482 117ALA HA61059 2.897 5.629 16.148 -0.0712 1.4206 1.8830 117ALA CB61060 2.804 5.814 16.112 -0.9532 0.2305 -0.3588 117ALA HB161061 2.702 5.854 16.094 0.0118 3.4104 0.6006 117ALA HB261062 2.875 5.851 16.035 1.6103 -0.9838 1.2793 117ALA HB361063 2.831 5.853 16.212 1.9954 0.2812 -1.0761 117ALA C61064 2.708 5.615 16.223 -0.4910 -0.4582 -0.5965 117ALA O61065 2.751 5.604 16.335 -0.5104 0.1866 -0.3106 118VAL N61066 2.575 5.581 16.199 0.0547 -0.4885 -0.1319 118VAL HN61067 2.519 5.613 16.123 0.4302 -0.0604 -0.2349 118VAL CA61068 2.499 5.520 16.307 0.7458 0.1228 0.1485 118VAL HA61069 2.520 5.582 16.393 1.5238 0.4133 -0.2467 118VAL CB61070 2.356 5.519 16.271 1.5826 0.4416 0.3017 118VAL HB61071 2.340 5.481 16.168 0.3930 1.8362 -0.0696 118VAL CG161072 2.276 5.437 16.372 0.0242 0.6399 0.7349 118VAL HG1161073 2.304 5.330 16.365 -1.1416 0.3477 0.3807 118VAL HG1261074 2.166 5.445 16.359 0.1673 1.3865 -0.1028 118VAL HG1361075 2.292 5.458 16.480 0.5802 -0.0416 0.7899 118VAL CG261076 2.291 5.661 16.276 0.0498 0.2325 0.2882 118VAL HG2161077 2.180 5.666 16.280 0.0836 2.5344 -0.3586 118VAL HG2261078 2.327 5.729 16.196 1.8334 -0.6533 0.2823 118VAL HG2361079 2.325 5.718 16.366 0.8699 0.1991 0.0125 118VAL C61080 2.550 5.374 16.335 -0.8367 1.2250 0.6089 118VAL O61081 2.558 5.333 16.449 0.2676 0.2326 -0.2885 119GLY N61082 2.606 5.309 16.226 -0.0403 -0.0760 0.2839 119GLY HN61083 2.603 5.355 16.138 2.1409 2.2929 1.3248 119GLY CA61084 2.653 5.174 16.239 -0.0668 -0.2766 -0.0346 119GLY HA161085 2.670 5.136 16.140 0.5784 2.4925 -1.0823 119GLY HA261086 2.596 5.119 16.312 -0.6218 0.4661 0.1021 119GLY C61087 2.796 5.169 16.310 0.3150 -0.6489 -0.6528 119GLY O61088 2.827 5.087 16.395 0.3646 0.4302 -0.3495 120TYR N61089 2.881 5.264 16.273 -0.0033 -0.3391 -0.3239 120TYR HN61090 2.862 5.310 16.187 0.2249 0.9043 0.2718 120TYR CA61091 3.006 5.294 16.335 0.1340 0.0885 -0.2824 120TYR HA61092 3.066 5.204 16.339 -0.9933 -0.6487 2.7623 120TYR CB61093 3.090 5.402 16.268 0.0003 0.2407 0.1248 120TYR HB161094 3.158 5.444 16.345 -0.7088 -0.0850 0.9466 120TYR HB261095 3.022 5.482 16.230 -0.2790 -0.3570 -0.6614 120TYR CG61096 3.184 5.361 16.150 0.5312 -0.0177 0.0199 120TYR CD161097 3.155 5.261 16.059 -0.2645 0.5109 0.7009 120TYR HD161098 3.069 5.197 16.071 -0.1707 -0.1973 -1.7635 120TYR CE161099 3.239 5.220 15.957 0.1076 0.5454 0.1780 120TYR HE161100 3.213 5.144 15.884 0.4449 0.1531 0.4617 120TYR CZ61101 3.342 5.308 15.928 -0.8280 -0.1391 -0.3569 120TYR OH61102 3.429 5.275 15.823 0.1689 -0.5015 -0.9597 120TYR HH61103 3.507 5.330 15.834 0.9951 -1.5087 -1.6021 120TYR CD261104 3.301 5.433 16.130 0.1370 -0.4926 0.0740 120TYR HD261105 3.337 5.507 16.199 2.0162 -1.4455 0.1834 120TYR CE261106 3.381 5.412 16.016 -0.2691 0.3369 -0.1081 120TYR HE261107 3.465 5.472 15.986 -0.6931 -0.0486 -2.2308 120TYR C61108 2.983 5.326 16.480 0.2678 -0.4377 -0.2100 120TYR O61109 3.045 5.272 16.571 0.2197 0.7876 -0.2829 121MET N61110 2.893 5.420 16.510 -0.0689 -0.1069 -0.5868 121MET HN61111 2.843 5.468 16.438 0.4945 1.6655 0.1510 121MET CA61112 2.859 5.446 16.652 0.5151 -0.0174 0.0297 121MET HA61113 2.950 5.484 16.695 0.0889 -0.1560 1.0861 121MET CB61114 2.747 5.558 16.657 -0.0870 1.1455 -0.0221 121MET HB161115 2.687 5.561 16.751 -0.1679 0.6193 -0.0554 121MET HB261116 2.667 5.542 16.582 -0.9901 1.8124 0.7659 121MET CG61117 2.804 5.699 16.636 0.1786 0.2659 0.5233 121MET HG161118 2.866 5.695 16.544 -0.1676 0.0985 0.2929 121MET HG261119 2.875 5.727 16.717 1.1620 0.3484 -0.3550 121MET SD61120 2.668 5.819 16.602 0.1349 -0.1980 -0.2275 121MET CE61121 2.756 5.966 16.554 -0.5685 0.0669 -0.7995 121MET HE161122 2.693 6.056 16.573 -1.1489 -0.8400 1.9838 121MET HE261123 2.770 5.958 16.444 0.6349 0.1347 -0.6683 121MET HE361124 2.863 5.972 16.583 -0.3595 -1.9033 -1.0510 121MET C61125 2.799 5.325 16.737 -0.3637 0.0145 0.1564 121MET O61126 2.837 5.304 16.850 -0.0714 0.2388 0.2633 122VAL N61127 2.717 5.238 16.674 -0.3113 0.0823 0.4183 122VAL HN61128 2.681 5.248 16.582 1.9430 1.6214 -0.3718 122VAL CA61129 2.674 5.110 16.740 -0.1316 -0.0243 0.0419 122VAL HA61130 2.632 5.145 16.833 2.0104 2.2136 0.2803 122VAL CB61131 2.579 5.032 16.648 0.2065 -1.0389 0.5420 122VAL HB61132 2.621 5.006 16.549 -1.6935 0.5761 -0.7493 122VAL CG161133 2.548 4.891 16.701 0.8433 0.4772 0.1850 122VAL HG1161134 2.627 4.837 16.756 -0.0214 -2.4305 -1.2349 122VAL HG1261135 2.495 4.832 16.623 3.6960 0.7196 -2.1093 122VAL HG1361136 2.463 4.895 16.773 1.1773 0.2304 0.5959 122VAL CG261137 2.446 5.106 16.649 0.4367 0.5724 -0.1335 122VAL HG2161138 2.379 5.064 16.570 -0.7465 0.5014 0.8878 122VAL HG2261139 2.465 5.211 16.616 1.3940 0.6227 0.5433 122VAL HG2361140 2.398 5.111 16.748 1.5496 0.2218 0.4459 122VAL C61141 2.786 5.022 16.783 -0.2421 -0.4686 0.2116 122VAL O61142 2.797 4.977 16.900 0.1267 -0.6538 0.3733 123ALA N61143 2.881 5.002 16.683 -0.2674 0.4528 0.2880 123ALA HN61144 2.854 5.048 16.599 -1.6716 1.1658 1.0900 123ALA CA61145 3.006 4.925 16.681 0.9218 0.4072 0.0339 123ALA HA61146 2.979 4.824 16.706 -0.5071 1.0315 1.1576 123ALA CB61147 3.076 4.929 16.542 -0.2033 0.2214 0.3061 123ALA HB161148 3.096 5.033 16.508 1.6687 -0.6022 -1.2296 123ALA HB261149 3.011 4.870 16.474 0.0297 -1.5913 1.5851 123ALA HB361150 3.174 4.879 16.552 -0.7090 -1.3412 -1.8875 123ALA C61151 3.102 4.969 16.785 -0.6284 0.0375 0.7179 123ALA O61152 3.148 4.894 16.867 -0.2023 -0.3315 -0.1488 124GLN N61153 3.123 5.105 16.798 0.4786 0.9366 0.3140 124GLN HN61154 3.083 5.162 16.727 0.9747 -0.2306 -0.9456 124GLN CA61155 3.195 5.172 16.906 -0.0688 -0.0867 -0.8542 124GLN HA61156 3.296 5.133 16.907 -0.3873 -0.9548 0.4318 124GLN CB61157 3.209 5.326 16.880 -0.3513 0.6732 0.5870 124GLN HB161158 3.260 5.378 16.964 1.2965 -2.3082 1.5483 124GLN HB261159 3.110 5.375 16.868 0.5572 2.6902 0.8752 124GLN CG61160 3.300 5.357 16.754 -0.1274 -0.1679 1.1704 124GLN HG161161 3.289 5.269 16.687 -0.1028 0.9648 -0.3715 124GLN HG261162 3.407 5.369 16.780 0.3779 -2.0255 0.1553 124GLN CD61163 3.259 5.480 16.668 0.1457 0.4080 -0.1006 124GLN OE161164 3.167 5.551 16.712 -0.1007 -0.2824 0.3385 124GLN NE261165 3.330 5.512 16.562 -0.5908 -0.4939 0.3154 124GLN HE2161166 3.382 5.440 16.517 -2.6721 0.8020 -4.8790 124GLN HE2261167 3.319 5.604 16.525 -1.1170 -0.3897 0.7131 124GLN C61168 3.140 5.158 17.047 -0.1186 -0.1115 -0.8024 124GLN O61169 3.215 5.123 17.140 -0.4368 -0.0463 -0.4836 125CYS N61170 3.006 5.182 17.066 0.8503 0.4249 -0.1143 125CYS HN61171 2.950 5.225 16.995 2.6476 1.8266 -0.7854 125CYS CA61172 2.941 5.169 17.200 -1.0949 -0.0175 0.3870 125CYS HA61173 2.994 5.235 17.268 -0.8032 -0.2426 0.3811 125CYS CB61174 2.803 5.233 17.199 0.1949 0.5207 -0.0466 125CYS HB161175 2.761 5.212 17.300 0.8689 -0.7035 -0.0032 125CYS HB261176 2.734 5.187 17.124 2.3161 -0.5252 -1.4525 125CYS SG61177 2.810 5.414 17.168 -0.2653 0.3266 0.0668 125CYS HG161178 2.843 5.410 17.040 0.2908 0.9945 0.1856 125CYS C61179 2.942 5.030 17.264 -0.0627 -0.1101 0.2833 125CYS O61180 2.970 5.014 17.380 -0.2144 -0.1244 -0.5160 126LEU N61181 2.912 4.927 17.177 -0.4765 0.3004 0.2391 126LEU HN61182 2.873 4.952 17.089 0.9663 0.7308 -0.3090 126LEU CA61183 2.927 4.784 17.212 -0.0677 0.7765 -0.6347 126LEU HA61184 2.876 4.780 17.307 -0.4640 1.9300 -0.7821 126LEU CB61185 2.866 4.691 17.100 -0.4843 -0.0231 -0.7017 126LEU HB161186 2.890 4.586 17.130 -2.6541 -0.9458 -1.9479 126LEU HB261187 2.919 4.717 17.006 -1.0653 1.6647 -0.5885 126LEU CG61188 2.713 4.697 17.078 -0.4027 0.1664 -0.8242 126LEU HG61189 2.673 4.800 17.065 0.4117 0.6206 0.1720 126LEU CD161190 2.674 4.609 16.965 0.0920 0.2083 0.1064 126LEU HD1161191 2.564 4.616 16.948 -0.2628 -1.5541 1.3839 126LEU HD1261192 2.689 4.501 16.985 -0.2066 0.3784 1.2783 126LEU HD1361193 2.723 4.635 16.868 0.0208 1.4116 0.3812 126LEU CD261194 2.633 4.648 17.200 0.2787 0.4549 -0.7991 126LEU HD2161195 2.648 4.538 17.211 -1.2068 0.2009 -1.1173 126LEU HD2261196 2.523 4.656 17.185 0.2834 -0.4063 -1.3647 126LEU HD2361197 2.652 4.702 17.295 -0.1756 1.1503 -1.0958 126LEU C61198 3.069 4.739 17.233 0.3228 -0.2981 -0.1846 126LEU O61199 3.098 4.655 17.320 -1.1369 0.1445 0.1230 127GLY N61200 3.173 4.792 17.157 -0.2583 -0.0093 -0.0867 127GLY HN61201 3.158 4.848 17.076 1.8520 -3.1885 -2.9404 127GLY CA61202 3.314 4.762 17.186 -0.0242 0.3749 0.0273 127GLY HA161203 3.380 4.804 17.112 -0.9925 -0.1483 -1.1733 127GLY HA261204 3.322 4.655 17.201 0.4807 0.2239 -1.2479 127GLY C61205 3.358 4.820 17.316 0.0227 0.5196 0.1838 127GLY O61206 3.424 4.751 17.388 -0.2956 -0.2707 -0.1982 128ALA N61207 3.322 4.941 17.346 0.2756 -1.1061 0.2838 128ALA HN61208 3.265 4.990 17.280 -0.2458 -2.2709 -0.1627 128ALA CA61209 3.345 5.013 17.469 0.5515 -0.7532 -0.1106 128ALA HA61210 3.452 5.022 17.483 0.2548 3.9103 0.7691 128ALA CB61211 3.306 5.164 17.442 0.1536 0.1710 -0.4646 128ALA HB161212 3.360 5.205 17.354 1.8849 -1.8070 -0.4213 128ALA HB261213 3.323 5.218 17.537 -2.0899 2.8387 -1.4566 128ALA HB361214 3.199 5.175 17.416 -0.0406 -0.6172 -0.0334 128ALA C61215 3.287 4.956 17.599 0.4765 1.0912 0.0981 128ALA O61216 3.348 4.947 17.704 -0.2282 0.3272 0.3992 129VAL N61217 3.165 4.900 17.576 -0.0383 0.0800 -0.1975 129VAL HN61218 3.113 4.925 17.495 0.1049 0.9839 -0.0320 129VAL CA61219 3.091 4.826 17.679 -0.1014 0.1171 0.2723 129VAL HA61220 3.087 4.879 17.773 -1.5496 1.1543 -0.3276 129VAL CB61221 2.939 4.815 17.652 -0.6850 0.5491 0.0117 129VAL HB61222 2.919 4.790 17.546 0.4595 -0.1764 -0.0430 129VAL CG161223 2.869 4.707 17.732 -0.0191 0.1552 0.2648 129VAL HG1161224 2.889 4.605 17.692 0.8508 0.3316 0.2264 129VAL HG1261225 2.760 4.728 17.739 0.3970 1.9983 2.5825 129VAL HG1361226 2.906 4.702 17.837 0.8322 0.8939 0.0135 129VAL CG261227 2.878 4.953 17.689 0.4090 0.5811 -0.5112 129VAL HG2161228 2.768 4.944 17.682 0.2100 0.8242 1.5197 129VAL HG2261229 2.913 5.035 17.623 -0.5255 0.0564 -1.7027 129VAL HG2361230 2.911 4.985 17.791 -0.0693 -0.7008 0.0660 129VAL C61231 3.155 4.688 17.702 0.2854 0.5728 -0.3069 129VAL O61232 3.174 4.641 17.815 0.1314 0.5596 0.1714 130CYS N61233 3.197 4.613 17.594 -0.1464 -0.1754 -0.6241 130CYS HN61234 3.166 4.642 17.504 -1.7114 -0.2242 -0.1223 130CYS CA61235 3.263 4.482 17.600 0.3793 -0.1130 0.6097 130CYS HA61236 3.204 4.427 17.671 -0.2772 -0.7088 -0.3864 130CYS CB61237 3.289 4.413 17.459 0.5146 -0.4104 -0.9003 130CYS HB161238 3.349 4.321 17.471 1.3753 0.2846 0.3142 130CYS HB261239 3.341 4.492 17.400 -0.2985 1.4882 0.8045 130CYS SG61240 3.126 4.353 17.397 0.2254 -0.1684 0.0830 130CYS HG161241 3.071 4.472 17.376 2.1238 0.9947 1.4266 130CYS C61242 3.405 4.496 17.658 -0.2759 0.0351 0.4293 130CYS O61243 3.449 4.408 17.733 0.2284 0.1836 -0.1496 131GLY N61244 3.476 4.613 17.635 0.0924 0.7319 0.4325 131GLY HN61245 3.433 4.677 17.571 -0.0045 -1.5189 -1.9007 131GLY CA61246 3.621 4.630 17.657 0.7808 0.0342 0.2542 131GLY HA161247 3.655 4.716 17.602 1.7682 0.4432 1.4493 131GLY HA261248 3.670 4.536 17.635 -2.0973 -1.3086 -0.8473 131GLY C61249 3.651 4.658 17.796 -0.0681 -0.5292 0.1060 131GLY O61250 3.749 4.615 17.846 -0.1083 0.4883 -0.0329 132VAL N61251 3.562 4.738 17.863 -0.0247 -0.2426 -0.2108 132VAL HN61252 3.480 4.778 17.821 -0.3313 0.4490 0.9995 132VAL CA61253 3.565 4.756 18.004 0.5426 -0.0107 -0.5001 132VAL HA61254 3.667 4.768 18.036 0.3266 -0.1067 0.2218 132VAL CB61255 3.482 4.879 18.050 -0.3523 0.1002 -0.8476 132VAL HB61256 3.374 4.874 18.025 -0.6194 -1.0796 0.3844 132VAL CG161257 3.487 4.888 18.205 -0.3682 0.8962 0.1931 132VAL HG1161258 3.437 4.979 18.245 1.2290 2.5133 -1.3712 132VAL HG1261259 3.587 4.883 18.252 -0.9611 -2.2195 1.3947 132VAL HG1361260 3.422 4.813 18.255 2.2133 -2.6845 -1.4011 132VAL CG261261 3.540 5.007 18.004 0.2001 0.5243 -0.3834 132VAL HG2161262 3.517 5.085 18.079 -0.7330 -0.4511 0.3754 132VAL HG2261263 3.496 5.034 17.906 0.7357 1.4101 -0.3875 132VAL HG2361264 3.651 4.999 17.996 0.0461 -1.5629 -1.2256 132VAL C61265 3.519 4.635 18.078 1.1801 -0.6285 0.2815 132VAL O61266 3.567 4.597 18.185 0.3185 -0.0220 0.1710 133GLY N61267 3.411 4.566 18.024 -0.0861 -0.6563 -0.4401 133GLY HN61268 3.369 4.590 17.937 -1.8954 -1.7721 0.0739 133GLY CA61269 3.357 4.451 18.085 -0.1253 0.8682 0.0349 133GLY HA161270 3.265 4.427 18.034 0.0124 -1.8904 0.9219 133GLY HA261271 3.340 4.466 18.190 -0.0304 -1.1633 0.3895 133GLY C61272 3.453 4.331 18.080 0.4815 -0.0119 0.5400 133GLY O61273 3.444 4.250 18.173 -0.3331 0.0867 0.0776 134LEU N61274 3.537 4.319 17.971 -0.4427 0.0633 0.8214 134LEU HN61275 3.527 4.367 17.884 -0.7960 -1.5585 -0.0745 134LEU CA61276 3.659 4.245 17.975 -0.4202 0.3115 0.1471 134LEU HA61277 3.633 4.141 17.986 -0.0895 0.0938 -0.9694 134LEU CB61278 3.737 4.267 17.844 0.6462 0.5719 0.3770 134LEU HB161279 3.768 4.373 17.838 3.0437 -0.0820 0.0402 134LEU HB261280 3.674 4.251 17.755 2.1673 1.8831 -0.9875 134LEU CG61281 3.870 4.181 17.831 0.0918 0.1554 1.2840 134LEU HG61282 3.942 4.212 17.909 0.8951 -1.9165 1.4201 134LEU CD161283 3.831 4.031 17.847 0.6774 0.3964 -0.4611 134LEU HD1161284 3.912 3.958 17.826 -0.4968 -0.9139 -0.5594 134LEU HD1261285 3.731 4.007 17.804 -0.5099 1.1753 1.7141 134LEU HD1361286 3.808 4.012 17.954 1.2565 -0.2260 -0.4431 134LEU CD261287 3.937 4.201 17.687 -0.8165 -0.1902 -0.6550 134LEU HD2161288 4.039 4.160 17.675 -1.8600 -2.6910 -1.6237 134LEU HD2261289 3.939 4.310 17.667 -3.3179 -0.5134 -3.4002 134LEU HD2361290 3.870 4.159 17.609 1.8961 -0.7782 -2.8368 134LEU C61291 3.745 4.271 18.099 -0.3175 0.4163 -0.0580 134LEU O61292 3.776 4.179 18.170 0.3715 0.2604 0.3494 135VAL N61293 3.771 4.404 18.127 -1.1300 -0.3968 -1.0477 135VAL HN61294 3.730 4.479 18.075 -2.8392 -0.3837 0.1955 135VAL CA61295 3.853 4.435 18.242 -0.2738 0.0605 -0.4385 135VAL HA61296 3.936 4.366 18.241 -0.4125 -0.1356 0.6431 135VAL CB61297 3.891 4.582 18.259 0.1184 0.6332 0.8181 135VAL HB61298 3.802 4.648 18.260 -0.6778 -0.3709 -0.4280 135VAL CG161299 3.972 4.608 18.387 -0.2310 0.6248 -0.0321 135VAL HG1161300 3.916 4.605 18.482 0.6325 0.1450 0.4728 135VAL HG1261301 4.009 4.713 18.386 0.3142 0.4398 -0.0612 135VAL HG1361302 4.068 4.551 18.390 -1.8562 -2.2641 -0.0501 135VAL CG261303 3.980 4.611 18.139 -0.3665 -0.8009 -0.6765 135VAL HG2161304 4.015 4.717 18.138 1.5052 -1.3100 1.7698 135VAL HG2261305 3.924 4.597 18.044 0.8095 -2.7293 -1.1441 135VAL HG2361306 4.074 4.552 18.138 0.4820 0.5018 -1.4417 135VAL C61307 3.791 4.394 18.376 -0.2706 0.1288 -0.0291 135VAL O61308 3.861 4.337 18.462 0.0418 0.2708 0.3751 136LYS N61309 3.658 4.416 18.379 -0.9365 0.1041 -0.2774 136LYS HN61310 3.621 4.495 18.330 0.9651 2.1159 1.3440 136LYS CA61311 3.575 4.350 18.482 -0.3936 -0.7158 -0.3217 136LYS HA61312 3.626 4.369 18.575 1.9713 -1.0088 -1.4872 136LYS CB61313 3.430 4.401 18.489 0.4301 -0.1436 -0.4750 136LYS HB161314 3.379 4.411 18.391 -2.8729 0.9172 1.2158 136LYS HB261315 3.446 4.507 18.519 2.4781 -0.7995 0.9735 136LYS CG61316 3.341 4.335 18.604 0.3724 0.2023 0.1911 136LYS HG161317 3.399 4.296 18.690 0.3685 -1.5760 -0.5616 136LYS HG261318 3.285 4.250 18.559 -0.1374 0.5689 0.1280 136LYS CD61319 3.252 4.444 18.667 0.1471 0.7066 0.0194 136LYS HD161320 3.181 4.496 18.599 0.5990 1.5208 0.1535 136LYS HD261321 3.331 4.514 18.701 2.2013 -0.7768 -1.3920 136LYS CE61322 3.168 4.396 18.786 -0.3858 1.2593 0.2607 136LYS HE161323 3.229 4.329 18.852 -0.1455 -0.2871 -1.4544 136LYS HE261324 3.090 4.331 18.740 -1.4512 2.3930 0.4344 136LYS NZ61325 3.100 4.509 18.852 1.3084 0.5406 -0.2941 136LYS HZ161326 3.044 4.566 18.786 -1.5459 -1.8910 -0.1966 136LYS HZ261327 3.165 4.570 18.906 -0.4709 0.4138 2.1785 136LYS HZ361328 3.031 4.467 18.918 -0.7516 -0.1874 -2.7758 136LYS C61329 3.580 4.201 18.490 -0.7202 -1.0389 0.2688 136LYS O61330 3.588 4.144 18.598 -0.7529 0.0632 0.2525 137ALA N61331 3.588 4.134 18.381 0.9168 0.2122 0.9003 137ALA HN61332 3.564 4.177 18.294 -1.1807 -0.4972 1.0617 137ALA CA61333 3.603 3.989 18.380 0.3333 -0.8406 -0.2244 137ALA HA61334 3.537 3.944 18.453 -0.0486 0.3885 0.2229 137ALA CB61335 3.576 3.937 18.236 0.0774 -0.0258 0.3233 137ALA HB161336 3.661 3.955 18.166 1.7407 -1.8451 1.7319 137ALA HB261337 3.477 3.966 18.197 -0.2040 -2.2455 -0.7873 137ALA HB361338 3.583 3.826 18.232 0.3711 -0.0351 0.9448 137ALA C61339 3.742 3.940 18.426 0.3578 -0.7246 0.3682 137ALA O61340 3.763 3.853 18.508 0.9090 -0.4188 0.2879 138PHE N61341 3.852 4.000 18.383 0.3688 0.3627 -0.1942 138PHE HN61342 3.849 4.078 18.321 -0.2595 0.7625 0.3240 138PHE CA61343 3.987 3.978 18.426 0.4680 -0.4326 -0.7674 138PHE HA61344 4.006 3.872 18.420 -0.2199 -0.5325 -1.2914 138PHE CB61345 4.098 4.052 18.352 -0.3800 -0.1918 0.6078 138PHE HB161346 4.198 4.022 18.390 -0.2690 -1.4814 -0.6312 138PHE HB261347 4.079 4.162 18.354 0.1536 -0.0566 -0.6753 138PHE CG61348 4.108 4.012 18.204 0.9560 0.1641 -0.1915 138PHE CD161349 4.119 3.877 18.174 -0.4338 0.6268 0.2523 138PHE HD161350 4.100 3.806 18.253 0.5792 3.4356 3.2625 138PHE CE161351 4.160 3.841 18.041 -0.0414 -0.3807 0.1694 138PHE HE161352 4.163 3.735 18.018 1.0677 -0.5537 0.9913 138PHE CZ61353 4.175 3.934 17.944 -0.7454 0.3268 0.0125 138PHE HZ61354 4.220 3.914 17.848 -0.7603 -0.1884 0.1082 138PHE CD261355 4.124 4.108 18.104 -0.2314 -0.1983 -0.6054 138PHE HD261356 4.140 4.210 18.136 2.1199 -0.9512 0.9518 138PHE CE261357 4.161 4.071 17.976 -0.7279 0.1956 0.0123 138PHE HE261358 4.198 4.145 17.908 0.9056 -0.6492 -0.0732 138PHE C61359 4.006 4.013 18.574 0.0976 0.1285 0.0686 138PHE O61360 4.073 3.939 18.640 -0.5731 0.0632 0.1153 139MET N61361 3.951 4.125 18.631 0.3881 0.2173 -0.0560 139MET HN61362 3.887 4.181 18.578 -0.0847 0.4231 0.7139 139MET CA61363 3.984 4.158 18.770 -0.4746 0.2235 0.5028 139MET HA61364 3.996 4.066 18.825 1.1587 0.9857 1.4954 139MET CB61365 4.133 4.222 18.786 -0.0416 -0.0489 0.4958 139MET HB161366 4.205 4.139 18.772 0.3890 0.3688 0.1888 139MET HB261367 4.135 4.248 18.894 0.1025 -0.6912 0.6480 139MET CG61368 4.173 4.337 18.683 -0.6365 -0.2733 -0.0217 139MET HG161369 4.099 4.418 18.703 -2.0207 -1.5995 0.4808 139MET HG261370 4.156 4.293 18.582 -1.2988 -0.3304 0.1111 139MET SD61371 4.341 4.402 18.701 0.1691 0.2524 0.0382 139MET CE61372 4.335 4.523 18.561 -0.3553 0.0989 0.0137 139MET HE161373 4.244 4.581 18.589 -1.0438 -0.2409 -1.4659 139MET HE261374 4.319 4.479 18.461 1.8226 -0.2096 -0.2554 139MET HE361375 4.429 4.581 18.547 -0.7404 0.7021 -0.1309 139MET C61376 3.876 4.241 18.832 -0.2722 -0.4322 -0.0470 139MET O61377 3.895 4.359 18.874 -0.1955 1.2097 0.3074 140LYS N61378 3.754 4.187 18.846 0.1064 0.4048 -0.0852 140LYS HN61379 3.739 4.100 18.799 -2.2247 0.6931 0.0232 140LYS CA61380 3.636 4.244 18.911 -0.1241 0.9684 -0.3528 140LYS HA61381 3.603 4.331 18.855 -1.2330 0.8737 0.1240 140LYS CB61382 3.521 4.136 18.910 0.2467 0.1519 0.2657 140LYS HB161383 3.563 4.036 18.934 1.1609 0.6044 0.5998 140LYS HB261384 3.479 4.122 18.808 1.4383 -2.1634 0.0258 140LYS CG61385 3.403 4.151 19.006 0.3869 -0.4912 0.0704 140LYS HG161386 3.358 4.252 19.015 0.1381 -0.6675 0.8659 140LYS HG261387 3.433 4.110 19.105 -0.7739 -1.6075 -0.0090 140LYS CD61388 3.275 4.069 18.972 -0.2459 -0.3891 -0.0119 140LYS HD161389 3.243 4.110 18.873 0.8875 -2.0824 -1.1378 140LYS HD261390 3.185 4.080 19.035 -0.9182 0.0296 -1.0192 140LYS CE61391 3.294 3.919 18.959 -0.6626 -0.6731 0.1206 140LYS HE161392 3.305 3.887 19.065 0.3740 -1.6965 -0.2714 140LYS HE261393 3.378 3.893 18.891 -0.6663 -2.1182 0.6444 140LYS NZ61394 3.175 3.856 18.897 -0.3460 -0.5424 0.3539 140LYS HZ161395 3.153 3.889 18.801 -1.1205 -0.2874 0.6116 140LYS HZ261396 3.096 3.876 18.962 -1.6568 -0.5091 -1.2037 140LYS HZ361397 3.189 3.754 18.884 0.3062 -0.2334 -1.7467 140LYS C61398 3.652 4.309 19.047 -0.1045 0.3324 0.0044 140LYS O61399 3.611 4.422 19.059 -0.1971 0.2309 -0.0593 141PRO N61400 3.703 4.258 19.162 -0.7762 -0.3885 0.5198 141PRO CD61401 3.765 4.128 19.165 0.3412 -0.1329 0.3422 141PRO HD161402 3.837 4.111 19.081 -1.2567 -1.7182 -0.7894 141PRO HD261403 3.681 4.055 19.164 -0.2512 0.4988 -1.8266 141PRO CA61404 3.719 4.334 19.287 0.6674 -0.5449 0.4865 141PRO HA61405 3.624 4.384 19.292 1.2643 1.2915 -2.8603 141PRO CB61406 3.758 4.228 19.384 0.0450 0.0146 -0.0978 141PRO HB161407 3.667 4.190 19.435 -0.1713 -2.9302 -2.4164 141PRO HB261408 3.827 4.261 19.465 -0.4211 -1.3003 0.8862 141PRO CG61409 3.829 4.111 19.307 0.1703 -0.1742 1.0849 141PRO HG161410 3.938 4.129 19.310 0.3845 -1.0259 -0.3924 141PRO HG261411 3.802 4.008 19.336 -0.9463 -0.4263 -0.6503 141PRO C61412 3.819 4.448 19.272 0.2600 -0.1494 -0.4804 141PRO O61413 3.781 4.551 19.328 -0.2915 -0.2632 0.2774 142TYR N61414 3.939 4.447 19.202 0.8226 0.5246 0.0302 142TYR HN61415 3.963 4.363 19.155 0.8351 0.4785 0.1198 142TYR CA61416 4.022 4.561 19.183 0.0312 -0.8713 0.0257 142TYR HA61417 4.038 4.616 19.275 3.9720 -1.5885 -0.0255 142TYR CB61418 4.164 4.523 19.125 -0.4299 0.0962 -0.7295 142TYR HB161419 4.233 4.610 19.124 1.3579 -1.2696 -0.8115 142TYR HB261420 4.161 4.466 19.029 1.7834 -0.3304 -0.5997 142TYR CG61421 4.222 4.432 19.229 -0.2246 -0.6058 -0.7605 142TYR CD161422 4.254 4.475 19.360 0.0522 -0.3172 -0.5120 142TYR HD161423 4.238 4.577 19.389 1.0272 0.6218 -2.9917 142TYR CE161424 4.311 4.386 19.454 -0.5208 -0.5914 -0.1926 142TYR HE161425 4.337 4.417 19.554 -2.3412 -0.1662 0.1801 142TYR CZ61426 4.345 4.260 19.408 0.2837 0.9137 -0.5949 142TYR OH61427 4.397 4.160 19.499 -0.1415 -0.1373 -0.0461 142TYR HH61428 4.362 4.184 19.585 1.4643 0.3863 0.5005 142TYR CD261429 4.255 4.301 19.193 -0.3714 -0.2762 -0.0550 142TYR HD261430 4.231 4.267 19.093 2.9518 -1.1376 -0.6674 142TYR CE261431 4.323 4.218 19.274 -0.2708 -0.0059 -0.0652 142TYR HE261432 4.353 4.119 19.244 2.6922 0.2872 1.5687 142TYR C61433 3.959 4.664 19.097 0.2173 -0.0890 -0.1148 142TYR O61434 3.948 4.784 19.138 -0.0703 0.3113 -0.3496 143TYR N61435 3.899 4.624 18.978 0.4395 0.6719 -0.5671 143TYR HN61436 3.904 4.528 18.953 -0.5102 0.4496 0.0496 143TYR CA61437 3.811 4.711 18.901 -0.6587 0.3134 -1.6444 143TYR HA61438 3.875 4.794 18.876 -1.0574 0.7432 -1.2556 143TYR CB61439 3.770 4.640 18.769 -0.0698 -0.6441 0.4133 143TYR HB161440 3.721 4.543 18.793 -1.3206 -0.3541 -0.8442 143TYR HB261441 3.858 4.627 18.704 -1.8945 2.4048 -3.0328 143TYR CG61442 3.669 4.719 18.692 -0.0137 0.0260 0.1665 143TYR CD161443 3.709 4.815 18.600 0.4891 -0.5295 0.1112 143TYR HD161444 3.811 4.840 18.575 0.5374 1.4985 1.9818 143TYR CE161445 3.613 4.886 18.530 -0.1210 0.6147 0.3329 143TYR HE161446 3.649 4.954 18.453 0.7673 -2.1922 -1.8970 143TYR CZ61447 3.473 4.870 18.559 -1.7942 0.0912 -0.1526 143TYR OH61448 3.379 4.957 18.504 -0.2033 -0.2456 0.1108 143TYR HH61449 3.436 5.033 18.492 2.0056 -1.6056 1.2901 143TYR CD261450 3.530 4.695 18.717 -0.4026 -0.5502 0.1647 143TYR HD261451 3.497 4.630 18.796 -0.8035 0.4633 0.8493 143TYR CE261452 3.440 4.774 18.657 0.6981 -1.1392 -0.4489 143TYR HE261453 3.336 4.769 18.684 1.2977 -0.6410 2.2490 143TYR C61454 3.705 4.788 18.985 0.2802 0.2336 -0.0152 143TYR O61455 3.698 4.907 18.985 -0.2971 0.7700 0.3415 144ASN N61456 3.617 4.721 19.067 -0.7241 0.3571 -0.8575 144ASN HN61457 3.618 4.621 19.063 -2.7100 0.3314 -2.3065 144ASN CA61458 3.512 4.774 19.144 0.4018 0.5833 -0.1568 144ASN HA61459 3.448 4.823 19.071 1.0907 -0.0197 -1.1871 144ASN CB61460 3.423 4.668 19.218 0.0755 0.2337 -0.2109 144ASN HB161461 3.369 4.722 19.299 0.4498 -2.8032 2.2292 144ASN HB261462 3.489 4.604 19.279 1.1227 2.7070 1.3940 144ASN CG61463 3.348 4.578 19.128 0.8993 -0.4100 0.3091 144ASN OD161464 3.341 4.580 19.005 -0.0574 0.5915 0.3550 144ASN ND261465 3.267 4.493 19.196 0.3272 0.6542 -0.6141 144ASN HD2161466 3.266 4.497 19.296 0.2552 1.9031 -0.6471 144ASN HD2261467 3.193 4.442 19.151 -0.5227 1.5436 -0.2468 144ASN C61468 3.560 4.879 19.245 0.5796 0.1482 -0.5928 144ASN O61469 3.491 4.978 19.273 0.3359 -0.3540 -0.0447 145SER N61470 3.680 4.858 19.307 0.0735 -0.5996 -0.2349 145SER HN61471 3.736 4.785 19.271 0.6241 -1.6179 2.4420 145SER CA61472 3.723 4.917 19.439 0.3130 0.4092 -0.3552 145SER HA61473 3.637 4.965 19.484 -0.7265 0.9472 -2.7617 145SER CB61474 3.786 4.825 19.541 -0.0570 -0.0604 -0.2431 145SER HB161475 3.705 4.761 19.582 0.2204 0.1796 0.7246 145SER HB261476 3.822 4.881 19.630 -1.3012 -0.0467 0.2627 145SER OG61477 3.897 4.750 19.482 -0.2230 -0.3395 0.6093 145SER HG161478 3.853 4.702 19.411 2.2417 -0.0720 -1.2404 145SER C61479 3.807 5.036 19.414 0.3220 0.6090 -0.4721 145SER O61480 3.843 5.110 19.505 -0.0165 -0.7610 0.6972 146LEU N61481 3.841 5.063 19.284 0.2442 0.1641 0.1104 146LEU HN61482 3.820 4.995 19.215 -0.1095 -0.9609 1.2944 146LEU CA61483 3.913 5.181 19.227 0.3810 -0.3901 -0.3550 146LEU HA61484 3.938 5.244 19.312 0.2408 -2.1787 1.0624 146LEU CB61485 4.041 5.136 19.155 0.8409 -0.0277 -0.4580 146LEU HB161486 4.107 5.218 19.119 0.9852 0.3299 0.5848 146LEU HB261487 4.011 5.075 19.067 0.6307 -0.4892 -0.0688 146LEU CG61488 4.128 5.041 19.247 0.3935 0.2357 -0.0453 146LEU HG61489 4.065 4.967 19.299 -0.1461 -0.0048 -1.0170 146LEU CD161490 4.231 4.957 19.175 -0.1867 -0.3093 -0.4309 146LEU HD1161491 4.296 5.022 19.111 -1.6341 1.2362 -0.3922 146LEU HD1261492 4.180 4.880 19.114 1.3939 -2.2945 0.6664 146LEU HD1361493 4.305 4.904 19.239 2.8995 -0.7708 -4.0074 146LEU CD261494 4.194 5.125 19.357 -0.2851 0.4807 -0.3185 146LEU HD2161495 4.258 5.063 19.424 1.4937 1.0551 -1.4156 146LEU HD2261496 4.121 5.174 19.424 -1.9788 -2.3270 0.0397 146LEU HD2361497 4.259 5.198 19.303 0.9163 -0.8578 -0.7660 146LEU C61498 3.832 5.260 19.135 -0.1175 -0.1488 0.0266 146LEU O61499 3.870 5.336 19.048 0.3187 0.1024 -0.0306 147GLY N61500 3.696 5.250 19.159 -1.2350 0.1028 0.6441 147GLY HN61501 3.670 5.190 19.235 0.4351 -1.4683 0.0601 147GLY CA61502 3.604 5.340 19.082 -0.2071 0.9791 -0.0726 147GLY HA161503 3.643 5.439 19.065 0.3156 0.8418 0.3340 147GLY HA261504 3.512 5.333 19.138 0.7902 -3.3230 1.4673 147GLY C61505 3.572 5.313 18.935 1.4059 0.7611 0.1870 147GLY O61506 3.505 5.388 18.859 -0.0569 0.4582 -0.1928 148GLY N61507 3.613 5.190 18.884 0.5519 0.3167 0.1777 148GLY HN61508 3.668 5.133 18.944 -2.1123 -1.3901 1.2122 148GLY CA61509 3.588 5.134 18.751 0.1321 0.2952 0.2442 148GLY HA161510 3.481 5.151 18.746 -0.0501 -0.9085 -0.4852 148GLY HA261511 3.620 5.031 18.751 -1.8736 -0.3918 1.0834 148GLY C61512 3.632 5.209 18.635 -0.1089 0.1711 -0.8699 148GLY O61513 3.572 5.198 18.531 -0.0320 -0.2407 -0.3687 149GLY N61514 3.739 5.292 18.640 0.1025 0.1497 0.2758 149GLY HN61515 3.777 5.295 18.732 -1.5523 -1.9883 1.1054 149GLY CA61516 3.771 5.387 18.535 0.8088 -0.4815 -0.0801 149GLY HA161517 3.784 5.326 18.447 0.4970 -0.0881 -0.4055 149GLY HA261518 3.862 5.442 18.555 -2.0687 4.6950 0.3904 149GLY C61519 3.672 5.493 18.495 0.1537 0.0048 -0.2863 149GLY O61520 3.696 5.558 18.395 0.6315 0.0659 0.3155 150ALA N61521 3.569 5.516 18.572 -0.1472 -0.0415 -0.6141 150ALA HN61522 3.564 5.462 18.655 -3.4726 -0.5854 -1.0319 150ALA CA61523 3.461 5.609 18.541 1.0481 0.1022 0.3645 150ALA HA61524 3.432 5.594 18.438 1.0669 0.0933 0.3608 150ALA CB61525 3.336 5.576 18.629 -0.2064 0.0510 0.8673 150ALA HB161526 3.304 5.475 18.595 1.8895 -0.5965 0.6620 150ALA HB261527 3.256 5.650 18.608 1.3242 1.2753 -1.0734 150ALA HB361528 3.361 5.587 18.736 1.0819 -0.1632 0.6124 150ALA C61529 3.493 5.759 18.542 -0.3987 0.6920 -0.0008 150ALA O61530 3.573 5.807 18.618 0.0437 -0.5815 -0.1393 151ASN N61531 3.421 5.833 18.459 -0.5348 1.0220 0.2596 151ASN HN61532 3.350 5.791 18.404 1.0696 -2.3581 0.5088 151ASN CA61533 3.419 5.978 18.457 0.3460 -0.6203 0.4521 151ASN HA61534 3.514 6.021 18.485 -0.2026 0.8747 0.1309 151ASN CB61535 3.385 6.039 18.320 -0.1469 -0.4509 0.0570 151ASN HB161536 3.379 6.150 18.313 -2.6931 -0.4543 1.1158 151ASN HB261537 3.283 6.004 18.294 0.3646 -2.7680 0.9402 151ASN CG61538 3.486 6.006 18.212 0.3979 -0.0845 -0.3397 151ASN OD161539 3.472 5.936 18.108 -0.0833 -0.3958 0.4713 151ASN ND261540 3.602 6.078 18.221 -0.0482 0.0248 -0.0442 151ASN HD2161541 3.671 6.061 18.151 -0.1199 1.9911 -0.6471 151ASN HD2261542 3.607 6.158 18.281 -1.7288 -0.1046 0.3244 151ASN C61543 3.314 6.040 18.547 0.2094 -0.7667 -0.5110 151ASN O61544 3.202 5.990 18.556 0.2761 0.3501 -1.0170 152MET N61545 3.354 6.143 18.614 -0.4981 -0.5399 -0.8480 152MET HN61546 3.450 6.168 18.606 -0.8351 1.6831 1.1006 152MET CA61547 3.281 6.234 18.697 0.0223 -0.1416 0.1241 152MET HA61548 3.190 6.253 18.643 -1.2843 0.5777 2.4720 152MET CB61549 3.253 6.167 18.836 -0.1332 -0.6225 0.1235 152MET HB161550 3.192 6.074 18.826 -2.3962 0.6090 1.6404 152MET HB261551 3.188 6.234 18.896 0.4477 -0.1443 0.2241 152MET CG61552 3.380 6.128 18.923 0.2894 0.1149 0.1240 152MET HG161553 3.349 6.125 19.029 0.4910 0.9806 0.2159 152MET HG261554 3.442 6.220 18.915 0.4157 0.0506 0.3700 152MET SD61555 3.489 5.988 18.879 -0.3575 -0.0239 0.3036 152MET CE61556 3.345 5.882 18.884 0.3039 -0.2645 -0.1841 152MET HE161557 3.380 5.777 18.901 1.0691 0.3567 2.6355 152MET HE261558 3.278 5.885 18.796 -0.6130 -0.3523 0.4859 152MET HE361559 3.286 5.899 18.977 1.2683 0.3217 0.3358 152MET C61560 3.376 6.354 18.711 0.1558 0.0275 -0.0189 152MET O61561 3.496 6.343 18.678 0.3680 0.1931 0.5077 153VAL N61562 3.325 6.477 18.748 -0.1782 -0.1350 0.3136 153VAL HN61563 3.232 6.479 18.784 -0.3118 1.4195 -0.0451 153VAL CA61564 3.402 6.598 18.782 -0.0340 0.5570 0.2780 153VAL HA61565 3.479 6.608 18.707 0.3271 0.6076 0.6476 153VAL CB61566 3.318 6.724 18.780 -0.2621 -0.1424 -0.2844 153VAL HB61567 3.249 6.715 18.867 -3.7069 2.1659 -2.5354 153VAL CG161568 3.407 6.847 18.796 0.0741 -0.2799 0.1523 153VAL HG1161569 3.475 6.843 18.884 -0.5357 0.7322 0.6809 153VAL HG1261570 3.349 6.941 18.792 -1.6706 -1.3081 0.3225 153VAL HG1361571 3.464 6.865 18.703 -1.1038 0.2209 -0.4921 153VAL CG261572 3.239 6.723 18.648 0.0154 0.2942 -0.0979 153VAL HG2161573 3.162 6.802 18.641 0.6321 1.0356 1.0758 153VAL HG2261574 3.164 6.641 18.651 -0.5444 0.8227 1.4642 153VAL HG2361575 3.307 6.714 18.561 -2.5203 -1.7056 -2.0340 153VAL C61576 3.484 6.579 18.914 0.3989 0.3721 0.3331 153VAL O61577 3.432 6.545 19.020 0.2492 -0.3246 0.4779 154ALA N61578 3.618 6.603 18.900 -0.5132 -0.0483 0.1974 154ALA HN61579 3.658 6.638 18.816 -0.5168 2.5088 1.1666 154ALA CA61580 3.711 6.611 19.013 0.2731 -0.2718 0.1549 154ALA HA61581 3.710 6.511 19.055 0.4947 -0.9765 -1.4228 154ALA CB61582 3.857 6.631 18.954 -0.3022 0.7376 -0.0381 154ALA HB161583 3.875 6.736 18.920 1.7171 0.6073 0.5359 154ALA HB261584 3.889 6.572 18.866 0.3034 2.5395 -1.0865 154ALA HB361585 3.932 6.602 19.030 0.8744 2.0139 -0.6798 154ALA C61586 3.684 6.716 19.120 -0.1806 0.1575 0.1656 154ALA O61587 3.624 6.816 19.085 0.5831 0.2050 0.5183 155PRO N61588 3.715 6.698 19.246 -0.9502 -0.6194 0.4134 155PRO CD61589 3.753 6.575 19.314 -0.0758 -0.7242 -0.1359 155PRO HD161590 3.861 6.557 19.296 0.0197 -1.3976 0.9746 155PRO HD261591 3.700 6.488 19.270 -2.8883 0.6572 0.3224 155PRO CA61592 3.691 6.805 19.340 0.8092 0.1106 -0.3340 155PRO HA61593 3.584 6.817 19.352 0.8786 -1.5193 2.8307 155PRO CB61594 3.753 6.756 19.472 -0.3994 0.1018 -0.1253 155PRO HB161595 3.697 6.790 19.562 -2.2304 -1.6301 -0.5351 155PRO HB261596 3.858 6.792 19.478 -0.0007 -0.9325 -0.6807 155PRO CG61597 3.743 6.604 19.469 0.5131 -0.4306 0.0120 155PRO HG161598 3.826 6.560 19.528 1.3684 -0.4774 -1.2024 155PRO HG261599 3.641 6.568 19.493 0.2533 0.3135 0.0760 155PRO C61600 3.741 6.940 19.307 0.3945 -1.0680 0.1352 155PRO O61601 3.863 6.950 19.281 -0.3144 0.6679 -0.7013 156GLY N61602 3.654 7.047 19.304 -0.4664 0.1143 0.4834 156GLY HN61603 3.556 7.031 19.306 -0.4643 -0.9337 -2.4387 156GLY CA61604 3.706 7.186 19.312 0.0004 -0.5918 -0.0717 156GLY HA161605 3.813 7.190 19.330 -0.1638 2.7688 0.8082 156GLY HA261606 3.648 7.251 19.375 0.3365 0.8602 -1.1927 156GLY C61607 3.687 7.263 19.185 0.4501 0.0142 0.2050 156GLY O61608 3.747 7.367 19.160 0.0626 -0.1430 -0.0627 157TYR N61609 3.598 7.225 19.097 -0.5982 0.1614 -0.2675 157TYR HN61610 3.557 7.140 19.129 -0.6415 1.4903 3.7531 157TYR CA61611 3.582 7.280 18.960 -0.0168 -0.6061 -0.6762 157TYR HA61612 3.629 7.377 18.963 -0.8755 -0.1793 -0.6399 157TYR CB61613 3.649 7.209 18.844 -0.6265 -0.2958 0.4730 157TYR HB161614 3.640 7.268 18.751 1.5955 0.3014 0.5817 157TYR HB261615 3.599 7.112 18.823 1.3733 -0.9641 -1.5072 157TYR CG61616 3.789 7.190 18.859 0.3995 0.1955 -0.1726 157TYR CD161617 3.894 7.263 18.799 -0.2774 0.0273 0.1517 157TYR HD161618 3.860 7.348 18.741 1.6202 0.1148 -0.9072 157TYR CE161619 4.029 7.235 18.810 0.2180 -0.7430 -0.5530 157TYR HE161620 4.107 7.298 18.770 1.6766 -1.7381 0.6046 157TYR CZ61621 4.061 7.115 18.869 0.0542 0.3483 -0.3325 157TYR OH61622 4.189 7.062 18.870 0.3434 -0.6275 0.3420 157TYR HH61623 4.190 6.970 18.897 0.0756 -0.7741 -0.1363 157TYR CD261624 3.833 7.073 18.930 0.0099 0.4639 -0.0047 157TYR HD261625 3.764 7.007 18.981 2.0334 -1.7391 0.0488 157TYR CE261626 3.964 7.037 18.936 0.3007 -0.5141 -0.0423 157TYR HE261627 3.995 6.955 18.999 0.9550 -0.8489 -0.7798 157TYR C61628 3.435 7.302 18.939 0.4504 -0.0263 0.2898 157TYR O61629 3.352 7.227 18.994 0.1751 -0.8103 -0.2261 158SER N61630 3.392 7.399 18.865 0.3573 -0.6402 0.4663 158SER HN61631 3.451 7.474 18.836 -1.4556 0.8559 0.4059 158SER CA61632 3.254 7.409 18.829 -0.0456 0.8578 0.7576 158SER HA61633 3.187 7.387 18.911 0.7470 1.0933 1.4727 158SER CB61634 3.212 7.553 18.793 -0.3067 0.3139 0.3719 158SER HB161635 3.219 7.611 18.888 3.0265 -0.6769 0.8622 158SER HB261636 3.107 7.547 18.759 0.3255 -0.3647 -1.5745 158SER OG61637 3.284 7.606 18.684 -0.0810 -0.2118 0.4350 158SER HG161638 3.247 7.694 18.675 -1.3859 -0.7611 0.1865 158SER C61639 3.213 7.309 18.713 0.4179 -1.4181 0.5110 158SER O61640 3.288 7.287 18.622 -0.4162 0.0240 -0.2192 159THR N61641 3.083 7.274 18.713 -0.0626 -0.1159 0.0722 159THR HN61642 3.023 7.291 18.791 -0.9787 -0.7316 -0.4900 159THR CA61643 3.011 7.204 18.609 0.7724 0.1257 0.0303 159THR HA61644 3.065 7.113 18.587 0.9298 0.3621 -0.5794 159THR CB61645 2.862 7.185 18.630 -0.1688 0.3336 0.3795 159THR HB61646 2.806 7.193 18.534 -1.9416 3.2808 1.5367 159THR OG161647 2.811 7.283 18.716 0.1139 -0.6524 0.2905 159THR HG161648 2.718 7.272 18.693 0.0427 1.3328 -0.6425 159THR CG261649 2.832 7.050 18.690 0.6495 0.0444 -0.0165 159THR HG2161650 2.887 7.025 18.784 1.6276 -1.1400 -0.8653 159THR HG2261651 2.853 6.969 18.617 -0.7755 -0.3374 -0.0317 159THR HG2361652 2.726 7.053 18.723 1.1842 -1.6771 2.1338 159THR C61653 3.037 7.266 18.474 -0.3147 0.2389 -0.3714 159THR O61654 3.061 7.200 18.371 -0.3832 0.2109 -0.2999 160GLY N61655 3.033 7.395 18.469 -0.2502 -0.1329 0.1457 160GLY HN61656 2.996 7.443 18.548 0.1752 -0.5231 0.5865 160GLY CA61657 3.062 7.476 18.348 0.0188 -0.0994 -0.2567 160GLY HA161658 3.033 7.578 18.367 1.6713 0.0176 2.0333 160GLY HA261659 3.003 7.446 18.262 0.8389 0.0540 -0.8903 160GLY C61660 3.208 7.471 18.301 0.6012 0.3456 -0.5592 160GLY O61661 3.238 7.474 18.186 0.6886 -0.1921 -0.3251 161THR N61662 3.303 7.474 18.402 -0.4474 -0.3269 0.0443 161THR HN61663 3.269 7.478 18.496 0.0055 -1.2976 0.2683 161THR CA61664 3.442 7.455 18.374 0.2983 0.4230 -0.6694 161THR HA61665 3.469 7.531 18.301 1.6028 0.5097 -0.1181 161THR CB61666 3.526 7.466 18.498 0.4911 -0.1932 0.0983 161THR HB61667 3.482 7.410 18.583 -0.7048 -0.3070 -0.5671 161THR OG161668 3.521 7.598 18.554 -0.0162 0.6080 -0.3496 161THR HG161669 3.433 7.602 18.593 0.3872 0.7991 0.5603 161THR CG261670 3.673 7.435 18.476 -0.1792 -0.1899 0.1565 161THR HG2161671 3.686 7.336 18.429 -0.4384 0.4473 -1.3061 161THR HG2261672 3.735 7.429 18.568 -0.2583 -2.0047 0.1145 161THR HG2361673 3.711 7.515 18.409 -2.5313 -0.5751 -1.7662 161THR C61674 3.465 7.315 18.319 -0.6372 -0.8107 -0.6395 161THR O61675 3.540 7.301 18.224 -0.7740 0.2255 0.0483 162ALA N61676 3.391 7.215 18.364 -0.2669 -0.8592 -0.2321 162ALA HN61677 3.323 7.232 18.434 0.1460 2.4615 -0.5018 162ALA CA61678 3.402 7.086 18.310 -0.2719 0.4946 0.8524 162ALA HA61679 3.506 7.061 18.319 0.0615 1.2030 -0.7000 162ALA CB61680 3.328 6.983 18.401 -0.4146 -0.3516 0.7741 162ALA HB161681 3.343 6.993 18.511 -1.6367 -1.7951 1.1029 162ALA HB261682 3.342 6.880 18.362 -1.1214 0.1922 -0.9996 162ALA HB361683 3.218 7.000 18.398 -0.8598 -3.0499 -1.0579 162ALA C61684 3.358 7.077 18.156 0.2874 0.2466 0.0237 162ALA O61685 3.426 7.032 18.063 0.3915 0.1853 -0.2097 163VAL N61686 3.242 7.147 18.119 -0.2833 -0.0474 0.0447 163VAL HN61687 3.186 7.200 18.183 -0.8258 -0.5544 0.0030 163VAL CA61688 3.193 7.165 17.981 0.6841 -0.2623 -0.6964 163VAL HA61689 3.173 7.070 17.933 0.1792 1.4879 -4.3629 163VAL CB61690 3.057 7.229 17.986 -0.7136 -0.2945 -0.2654 163VAL HB61691 3.058 7.316 18.056 -3.2503 0.0824 -0.6020 163VAL CG161692 3.015 7.279 17.847 0.1712 0.0075 0.2538 163VAL HG1161693 2.911 7.317 17.858 -0.0431 -0.5228 0.0692 163VAL HG1261694 3.005 7.202 17.768 2.6141 -1.4256 1.2232 163VAL HG1361695 3.075 7.370 17.824 -0.4293 0.3731 0.1255 163VAL CG261696 2.949 7.136 18.048 0.8965 0.3233 0.7471 163VAL HG2161697 2.922 7.054 17.978 1.9693 0.5760 -0.0041 163VAL HG2261698 2.858 7.196 18.066 2.8344 3.2762 1.4931 163VAL HG2361699 2.987 7.089 18.141 0.2044 0.0224 0.8771 163VAL C61700 3.291 7.239 17.884 -0.7538 -0.1109 -0.0812 163VAL O61701 3.322 7.201 17.767 0.3824 0.0818 -0.0454 164GLY N61702 3.348 7.352 17.939 -0.4633 -0.4572 -0.3214 164GLY HN61703 3.336 7.370 18.036 -3.2657 0.2773 -0.7157 164GLY CA61704 3.454 7.421 17.866 -0.1857 -0.1484 0.4411 164GLY HA161705 3.484 7.504 17.928 -0.1116 -1.0081 1.6007 164GLY HA261706 3.417 7.462 17.774 0.7889 0.9373 0.5062 164GLY C61707 3.576 7.332 17.834 0.1587 -0.0058 0.1429 164GLY O61708 3.633 7.352 17.724 0.1928 0.3400 -0.1869 165ALA N61709 3.616 7.249 17.929 0.7499 -0.0551 0.2209 165ALA HN61710 3.558 7.235 18.008 0.7478 0.8499 0.3799 165ALA CA61711 3.736 7.162 17.916 -0.1507 -0.2216 -0.0697 165ALA HA61712 3.820 7.224 17.887 -0.1968 -0.6316 -1.1384 165ALA CB61713 3.771 7.100 18.058 0.2737 0.4286 0.4413 165ALA HB161714 3.786 7.182 18.132 1.2187 0.8259 -0.1707 165ALA HB261715 3.866 7.043 18.062 0.0101 0.0289 1.1992 165ALA HB361716 3.686 7.036 18.090 1.4036 -0.8943 0.8521 165ALA C61717 3.711 7.052 17.811 -0.4546 0.2564 -0.3876 165ALA O61718 3.803 7.013 17.734 -0.1073 -0.3932 -0.1816 166GLU N61719 3.589 6.992 17.800 -0.2859 0.3515 0.5187 166GLU HN61720 3.520 7.005 17.871 -0.4298 -0.1751 0.4803 166GLU CA61721 3.566 6.886 17.699 -0.1538 0.0935 -0.2933 166GLU HA61722 3.650 6.818 17.704 0.8888 1.3246 -0.6512 166GLU CB61723 3.440 6.806 17.731 0.0017 -0.4113 -0.6560 166GLU HB161724 3.434 6.729 17.651 -0.4751 -1.1293 0.0623 166GLU HB261725 3.353 6.875 17.731 -1.7929 -2.5285 0.5373 166GLU CG61726 3.450 6.719 17.857 0.1753 0.5848 0.8576 166GLU HG161727 3.350 6.675 17.878 -0.1822 1.1836 0.4061 166GLU HG261728 3.472 6.785 17.944 -2.8491 0.6979 1.6396 166GLU CD61729 3.557 6.616 17.852 -0.8934 -0.3468 0.5866 166GLU OE161730 3.541 6.527 17.765 0.6816 0.1949 -0.3212 166GLU OE261731 3.660 6.616 17.929 0.1953 0.3276 0.0208 166GLU C61732 3.551 6.945 17.563 -0.2374 -0.0951 -0.4768 166GLU O61733 3.588 6.883 17.461 0.4535 -0.3607 -0.0048 167ILE N61734 3.498 7.077 17.556 -0.8572 0.0322 0.2338 167ILE HN61735 3.464 7.124 17.637 2.2734 0.6142 1.3303 167ILE CA61736 3.483 7.158 17.427 -0.4496 0.0127 -0.0577 167ILE HA61737 3.425 7.107 17.351 -0.4430 1.9482 -1.4414 167ILE CB61738 3.411 7.288 17.447 0.5631 0.1738 0.0626 167ILE HB61739 3.455 7.340 17.535 0.7820 -0.2485 0.2057 167ILE CG261740 3.427 7.376 17.324 -0.6684 -1.4164 -0.2664 167ILE HG2161741 3.362 7.352 17.237 0.6698 -2.5225 -1.0124 167ILE HG2261742 3.533 7.394 17.295 -0.7366 -1.4233 -0.5197 167ILE HG2361743 3.401 7.480 17.353 0.3058 -1.7368 1.8961 167ILE CG161744 3.261 7.261 17.480 -0.7435 0.2812 0.6209 167ILE HG1161745 3.244 7.170 17.542 -0.2112 0.2592 0.7407 167ILE HG1261746 3.219 7.234 17.380 -2.3608 3.5621 0.2717 167ILE CD61747 3.190 7.384 17.533 -0.1086 -0.7029 0.2152 167ILE HD161748 3.192 7.463 17.454 -0.5026 -1.4959 -0.6049 167ILE HD261749 3.254 7.414 17.619 2.8850 0.7025 -2.2985 167ILE HD361750 3.087 7.362 17.567 -0.9339 0.8264 -1.1220 167ILE C61751 3.619 7.179 17.365 0.2033 0.2020 0.2027 167ILE O61752 3.648 7.140 17.252 -0.3332 0.4456 -0.1303 168ILE N61753 3.710 7.228 17.446 -0.0696 0.1658 0.7044 168ILE HN61754 3.695 7.248 17.543 1.9363 2.7838 0.6011 168ILE CA61755 3.843 7.245 17.398 -0.9023 -0.0679 0.2705 168ILE HA61756 3.840 7.294 17.302 -0.3292 -0.2999 0.1299 168ILE CB61757 3.916 7.344 17.491 -0.0382 0.5125 -0.2720 168ILE HB61758 3.841 7.424 17.506 1.1102 1.9275 -1.7161 168ILE CG261759 3.952 7.278 17.625 0.6297 0.4224 0.3363 168ILE HG2161760 3.980 7.359 17.696 2.2664 0.7785 -0.6818 168ILE HG2261761 4.038 7.208 17.616 0.3626 0.0781 0.4415 168ILE HG2361762 3.856 7.235 17.660 -1.0039 0.8668 -3.1468 168ILE CG161763 4.046 7.406 17.424 0.3297 -0.6913 0.9166 168ILE HG1161764 4.034 7.423 17.315 1.1812 3.1313 1.2696 168ILE HG1261765 4.128 7.334 17.441 -0.8639 -2.2568 0.2100 168ILE CD61766 4.074 7.552 17.474 0.5710 -0.2104 0.0474 168ILE HD161767 4.006 7.630 17.435 0.5584 0.7332 1.8432 168ILE HD261768 4.178 7.586 17.454 0.5914 -0.9826 -1.3097 168ILE HD361769 4.056 7.546 17.583 -0.8187 0.1003 -0.1460 168ILE C61770 3.918 7.115 17.377 0.2936 0.3883 -0.0386 168ILE O61771 3.988 7.100 17.273 0.2155 0.2785 -0.0818 169GLY N61772 3.899 7.008 17.452 0.1955 0.6176 -0.5756 169GLY HN61773 3.839 7.019 17.530 0.9969 -0.5513 0.2407 169GLY CA61774 3.983 6.887 17.454 0.2055 -0.2870 1.1042 169GLY HA161775 3.958 6.831 17.544 -1.8444 0.7248 1.2429 169GLY HA261776 4.088 6.911 17.445 0.8388 -2.9402 0.6919 169GLY C61777 3.946 6.806 17.334 0.0119 -0.9076 0.5333 169GLY O61778 4.028 6.744 17.271 -0.2688 0.1275 0.0526 170THR N61779 3.818 6.826 17.296 -0.0428 -0.0242 -0.1870 170THR HN61780 3.754 6.858 17.365 0.3255 -1.1012 0.6778 170THR CA61781 3.767 6.759 17.180 0.0870 0.1100 -0.3861 170THR HA61782 3.821 6.668 17.162 -1.3426 -1.1223 1.1691 170THR CB61783 3.625 6.713 17.202 0.4968 -0.2205 0.2858 170THR HB61784 3.562 6.804 17.188 1.0433 0.1648 0.3139 170THR OG161785 3.597 6.657 17.331 0.1617 -0.6043 0.4063 170THR HG161786 3.588 6.736 17.384 2.1513 0.1800 -0.2928 170THR CG261787 3.595 6.598 17.111 -0.1332 0.5445 0.6189 170THR HG2161788 3.596 6.638 17.008 -1.1599 -1.6275 -0.2999 170THR HG2261789 3.498 6.547 17.132 -0.0162 -0.3649 -0.8645 170THR HG2361790 3.674 6.520 17.114 -0.8595 -0.3404 -1.2602 170THR C61791 3.779 6.844 17.065 0.4166 -0.0777 -0.2626 170THR O61792 3.790 6.796 16.957 0.4496 0.1513 0.9843 171PHE N61793 3.783 6.981 17.075 0.3278 0.0636 -0.1526 171PHE HN61794 3.759 7.024 17.161 1.2840 0.7586 -0.2200 171PHE CA61795 3.811 7.072 16.968 -0.2169 0.2489 0.2595 171PHE HA61796 3.736 7.063 16.891 1.7501 1.9176 -2.0134 171PHE CB61797 3.805 7.223 17.011 -0.2923 0.6444 0.1960 171PHE HB161798 3.858 7.244 17.107 -0.7175 -1.8313 1.0487 171PHE HB261799 3.697 7.234 17.034 -0.1729 -0.0876 1.2153 171PHE CG61800 3.838 7.340 16.914 -0.7169 -0.4336 -0.0746 171PHE CD161801 3.964 7.413 16.923 0.6779 0.7359 0.0243 171PHE HD161802 4.039 7.387 16.997 0.7972 1.7590 0.2844 171PHE CE161803 3.993 7.516 16.832 0.1919 -0.3835 -0.1276 171PHE HE161804 4.083 7.575 16.836 -1.6694 2.6559 0.4804 171PHE CZ61805 3.899 7.561 16.738 -0.2965 0.0382 -0.3782 171PHE HZ61806 3.942 7.636 16.673 3.4088 -0.2957 1.3968 171PHE CD261807 3.746 7.395 16.823 -0.0639 0.0698 1.0669 171PHE HD261808 3.648 7.349 16.825 -0.6439 1.1530 -0.2070 171PHE CE261809 3.776 7.498 16.730 -0.4045 0.0177 -0.1532 171PHE HE261810 3.709 7.528 16.650 -2.4713 1.6399 2.0278 171PHE C61811 3.947 7.042 16.903 0.2398 0.6115 -0.2067 171PHE O61812 3.966 7.019 16.787 0.1113 -0.8221 0.2012 172VAL N61813 4.050 7.025 16.992 -0.1039 0.9895 -0.4209 172VAL HN61814 4.023 7.038 17.087 -0.5388 -0.1302 -0.3841 172VAL CA61815 4.191 6.989 16.974 0.5643 0.1777 0.4931 172VAL HA61816 4.235 7.065 16.910 -3.1236 1.1379 -1.1609 172VAL CB61817 4.270 6.980 17.104 1.3276 -0.3940 -0.2688 172VAL HB61818 4.212 6.916 17.174 -0.1864 -0.8084 -1.8348 172VAL CG161819 4.407 6.915 17.082 -0.6805 0.3302 -0.4395 172VAL HG1161820 4.403 6.806 17.103 -1.9661 0.3953 -0.2489 172VAL HG1261821 4.475 6.961 17.157 0.3041 1.1576 -1.7968 172VAL HG1361822 4.455 6.941 16.985 2.4607 1.5357 1.2926 172VAL CG261823 4.283 7.125 17.153 0.6356 0.3626 0.9591 172VAL HG2161824 4.335 7.180 17.071 1.3425 -2.3046 -0.5057 172VAL HG2261825 4.351 7.122 17.241 0.9406 -1.8664 0.7068 172VAL HG2361826 4.183 7.168 17.179 0.0325 -1.6481 2.1580 172VAL C61827 4.200 6.849 16.900 -0.5631 -0.8675 0.0258 172VAL O61828 4.268 6.839 16.796 -0.0909 -0.0106 -0.2768 173LEU N61829 4.130 6.748 16.951 0.3544 -0.2857 0.8819 173LEU HN61830 4.075 6.755 17.034 -0.3105 0.8904 0.3704 173LEU CA61831 4.125 6.619 16.889 0.3432 -0.7883 -0.0857 173LEU HA61832 4.228 6.590 16.872 0.5000 0.1863 -0.9068 173LEU CB61833 4.053 6.509 16.975 0.3420 -0.4247 0.1078 173LEU HB161834 3.962 6.547 17.025 0.1675 -1.3079 0.4761 173LEU HB261835 4.132 6.494 17.051 1.6580 -0.1951 -1.1759 173LEU CG61836 4.017 6.378 16.897 0.0297 -0.5425 0.1502 173LEU HG61837 3.956 6.408 16.810 -1.4266 -0.6689 1.0897 173LEU CD161838 4.143 6.311 16.837 -0.3334 -0.2550 0.0522 173LEU HD1161839 4.190 6.365 16.752 -0.5555 0.3714 0.3246 173LEU HD1261840 4.102 6.216 16.794 -1.3681 0.2834 -0.1840 173LEU HD1361841 4.212 6.307 16.924 -0.8582 2.1693 0.6363 173LEU CD261842 3.931 6.280 16.981 -0.6646 -0.2671 -0.1424 173LEU HD2161843 3.989 6.251 17.071 1.3690 -1.4732 -1.7442 173LEU HD2261844 3.900 6.192 16.920 -0.3490 -0.4506 -0.0396 173LEU HD2361845 3.833 6.322 17.012 -2.1483 -2.6280 -1.3435 173LEU C61846 4.054 6.630 16.754 0.2183 -0.1833 0.1512 173LEU O61847 4.112 6.581 16.652 0.0760 -0.2043 0.3537 174VAL N61848 3.940 6.694 16.740 0.5346 1.4670 -0.0236 174VAL HN61849 3.894 6.732 16.820 2.3876 -0.2980 2.0330 174VAL CA61850 3.871 6.694 16.607 0.5359 0.6302 -1.0308 174VAL HA61851 3.884 6.595 16.567 0.8435 1.0823 -2.0778 174VAL CB61852 3.721 6.712 16.623 0.4648 -0.3509 -0.4126 174VAL HB61853 3.681 6.811 16.656 1.2278 -0.1134 -0.1745 174VAL CG161854 3.656 6.698 16.474 -0.1510 -0.4089 -0.1330 174VAL HG1161855 3.680 6.594 16.443 1.5972 -0.2939 0.7187 174VAL HG1261856 3.709 6.764 16.402 0.2013 -2.3605 -1.7597 174VAL HG1361857 3.547 6.716 16.468 0.1005 0.7071 -3.0874 174VAL CG261858 3.667 6.605 16.723 -0.2748 0.4988 -0.1799 174VAL HG2161859 3.557 6.604 16.734 -0.3647 0.1354 -1.0256 174VAL HG2261860 3.711 6.618 16.824 -0.3122 -1.2501 0.0874 174VAL HG2361861 3.697 6.503 16.691 1.3392 0.4864 1.2183 174VAL C61862 3.938 6.782 16.501 -0.2504 0.4622 0.4289 174VAL O61863 3.950 6.739 16.387 -0.0535 -0.3230 0.0456 175TYR N61864 3.991 6.897 16.540 0.3830 -0.1117 0.4832 175TYR HN61865 3.977 6.922 16.636 0.8058 -0.3217 0.5991 175TYR CA61866 4.077 6.985 16.466 0.0830 0.0130 -0.1238 175TYR HA61867 4.021 7.019 16.380 0.0458 -1.1428 -0.5674 175TYR CB61868 4.116 7.114 16.549 0.1935 0.2789 0.2368 175TYR HB161869 4.186 7.088 16.631 0.2586 0.1329 0.1359 175TYR HB261870 4.036 7.177 16.593 1.3174 1.9612 0.0105 175TYR CG61871 4.205 7.217 16.473 0.2214 0.9202 -0.3797 175TYR CD161872 4.225 7.230 16.335 0.1193 -0.9049 -0.2490 175TYR HD161873 4.172 7.163 16.269 -0.2567 -1.8550 0.9696 175TYR CE161874 4.302 7.334 16.280 -0.6367 0.3986 0.1784 175TYR HE161875 4.323 7.327 16.175 -0.0351 -1.6307 0.3897 175TYR CZ61876 4.376 7.415 16.361 -0.6194 -0.8569 0.4682 175TYR OH61877 4.478 7.490 16.306 -0.2967 -0.0401 -0.3568 175TYR HH61878 4.491 7.470 16.214 0.5868 -0.2442 -0.1951 175TYR CD261879 4.281 7.303 16.555 -0.6665 0.3217 0.2476 175TYR HD261880 4.280 7.294 16.662 -0.0977 0.5389 0.2766 175TYR CE261881 4.363 7.405 16.501 0.4220 -0.0254 -0.9989 175TYR HE261882 4.426 7.462 16.567 -0.3980 0.9950 -1.0618 175TYR C61883 4.197 6.916 16.413 0.4345 0.6262 0.7554 175TYR O61884 4.230 6.923 16.292 -0.5607 -0.2947 -0.2223 176THR N61885 4.268 6.837 16.495 -0.0005 -0.2774 -0.1354 176THR HN61886 4.249 6.832 16.593 3.2845 1.9003 0.8013 176THR CA61887 4.383 6.759 16.455 0.3677 -0.8012 -1.3506 176THR HA61888 4.461 6.824 16.419 -1.0810 1.9383 0.1173 176THR CB61889 4.447 6.666 16.565 -0.4384 0.1895 -0.0606 176THR HB61890 4.374 6.590 16.598 0.0318 0.1469 0.9121 176THR OG161891 4.492 6.750 16.673 -0.1329 0.2202 -0.0051 176THR HG161892 4.415 6.785 16.720 -0.6113 0.4201 -0.9267 176THR CG261893 4.572 6.601 16.516 0.1281 1.1066 0.6432 176THR HG2161894 4.642 6.544 16.580 1.3181 0.8469 -0.8346 176THR HG2261895 4.635 6.676 16.464 -0.4889 2.2714 1.4943 176THR HG2361896 4.538 6.533 16.435 -0.0673 0.7119 1.0524 176THR C61897 4.353 6.660 16.346 1.0364 0.2933 0.4997 176THR O61898 4.428 6.654 16.250 -0.3792 0.3091 -0.8261 177VAL N61899 4.236 6.588 16.363 -0.2451 -0.3422 -0.0642 177VAL HN61900 4.181 6.607 16.444 -1.5089 -1.9816 -0.4835 177VAL CA61901 4.182 6.482 16.276 0.3105 -0.0637 0.1455 177VAL HA61902 4.258 6.407 16.260 -0.9608 -1.7897 1.6328 177VAL CB61903 4.055 6.412 16.325 0.6388 -0.4622 0.0090 177VAL HB61904 3.987 6.490 16.366 1.2857 0.1579 -0.0752 177VAL CG161905 3.963 6.337 16.218 -0.8682 0.0106 -0.0683 177VAL HG1161906 4.034 6.275 16.159 0.0804 0.1071 0.9233 177VAL HG1261907 3.918 6.414 16.153 -0.9553 0.6589 0.7403 177VAL HG1361908 3.887 6.274 16.269 1.1679 -0.4648 2.6099 177VAL CG261909 4.085 6.325 16.446 -0.4570 0.4573 0.5545 177VAL HG2161910 3.993 6.297 16.502 -0.5315 0.9014 0.6583 177VAL HG2261911 4.147 6.371 16.525 2.2090 -0.9519 -0.6051 177VAL HG2361912 4.139 6.232 16.420 1.6438 2.1006 -1.4267 177VAL C61913 4.146 6.535 16.139 -0.3773 0.1845 0.0806 177VAL O61914 4.182 6.479 16.033 0.2042 -0.0334 -0.6876 178PHE N61915 4.082 6.648 16.128 1.0500 -0.5927 0.6156 178PHE HN61916 4.047 6.698 16.206 -1.1942 1.9764 -1.8160 178PHE CA61917 4.052 6.722 16.011 0.4910 0.9848 -0.4057 178PHE HA61918 3.997 6.659 15.943 -0.3206 0.4822 0.6704 178PHE CB61919 3.971 6.848 16.058 -0.2477 0.3841 0.0358 178PHE HB161920 3.976 6.919 15.973 3.2103 -1.5488 -1.5870 178PHE HB261921 4.006 6.885 16.157 -2.1195 -1.3169 1.4191 178PHE CG61922 3.825 6.836 16.063 0.9027 0.1661 0.8288 178PHE CD161923 3.757 6.761 15.973 0.2760 0.8916 0.3459 178PHE HD161924 3.819 6.723 15.894 1.3983 0.7682 1.2480 178PHE CE161925 3.617 6.722 15.989 0.0402 -0.0489 -0.7008 178PHE HE161926 3.563 6.651 15.929 0.7549 -1.2815 0.0634 178PHE CZ61927 3.546 6.784 16.098 -0.4550 0.4148 -0.0802 178PHE HZ61928 3.441 6.767 16.113 -0.5268 -0.8422 -1.6799 178PHE CD261929 3.749 6.902 16.162 -0.7683 -0.4565 0.4543 178PHE HD261930 3.796 6.981 16.218 -1.3193 0.4454 -0.3224 178PHE CE261931 3.616 6.877 16.182 -0.4241 0.7366 0.5062 178PHE HE261932 3.568 6.932 16.262 1.7133 2.5022 0.6649 178PHE C61933 4.166 6.766 15.932 -0.7836 -0.4060 -0.4708 178PHE O61934 4.168 6.766 15.808 0.1748 -0.0575 -0.9501 179SER N61935 4.270 6.814 16.003 0.0757 0.2161 0.0830 179SER HN61936 4.273 6.812 16.103 0.7794 1.7284 0.1275 179SER CA61937 4.401 6.844 15.943 -0.1997 0.4156 0.0796 179SER HA61938 4.359 6.899 15.860 -0.9728 -0.9963 -0.5091 179SER CB61939 4.493 6.936 16.027 0.2639 -0.0869 -0.1082 179SER HB161940 4.541 6.879 16.109 0.8670 -0.7706 -0.9125 179SER HB261941 4.434 7.025 16.058 0.8379 0.2486 0.0444 179SER OG61942 4.596 6.988 15.947 0.0191 -0.3272 0.5629 179SER HG161943 4.632 6.915 15.897 -0.7712 -0.8374 0.7265 179SER C61944 4.476 6.725 15.896 0.2190 -0.0699 0.2647 179SER O61945 4.560 6.731 15.804 -0.0200 0.3068 0.3318 180ALA N61946 4.461 6.608 15.960 -0.5975 0.2035 -1.2144 180ALA HN61947 4.394 6.606 16.034 0.3671 1.5974 -0.2395 180ALA CA61948 4.537 6.485 15.930 -0.1055 -0.3773 0.7319 180ALA HA61949 4.639 6.507 15.905 -0.4862 1.2975 0.5067 180ALA CB61950 4.541 6.394 16.057 -0.0427 0.4415 -0.3305 180ALA HB161951 4.561 6.458 16.145 -0.1877 0.3151 -0.2056 180ALA HB261952 4.621 6.318 16.041 -0.5703 0.2974 -2.6842 180ALA HB361953 4.446 6.336 16.054 0.1362 0.1569 -2.8963 180ALA C61954 4.489 6.396 15.817 0.7906 0.6473 -0.0455 180ALA O61955 4.553 6.293 15.789 0.1833 -0.1067 -0.5421 181THR N61956 4.368 6.426 15.764 -0.1087 -0.5013 0.7170 181THR HN61957 4.312 6.503 15.791 -4.4973 -2.4102 -1.9136 181THR CA61958 4.318 6.358 15.643 -0.4980 0.0495 -0.1623 181THR HA61959 4.316 6.253 15.668 0.1264 0.1644 0.4003 181THR CB61960 4.172 6.396 15.602 0.1203 -0.1312 -0.9358 181THR HB61961 4.142 6.346 15.508 -0.2646 -3.0075 0.6085 181THR OG161962 4.153 6.533 15.577 0.8272 -0.4815 -0.2474 181THR HG161963 4.221 6.564 15.516 1.9153 -1.6336 0.3304 181THR CG261964 4.080 6.356 15.719 -0.0005 -0.1222 0.5808 181THR HG2161965 4.075 6.245 15.716 1.4401 -0.2030 -2.1247 181THR HG2261966 3.973 6.386 15.714 -0.7804 -2.7725 -1.4576 181THR HG2361967 4.119 6.388 15.818 -1.0818 1.2532 0.5843 181THR C61968 4.413 6.363 15.517 -0.6718 0.5916 -0.1971 181THR O61969 4.434 6.470 15.465 -0.2117 0.0033 -0.3928 182ASP N61970 4.468 6.251 15.468 -0.0255 0.0494 0.7396 182ASP HN61971 4.445 6.160 15.503 -1.5467 -0.3662 -1.1472 182ASP CA61972 4.543 6.257 15.341 0.0875 -0.1193 -0.8636 182ASP HA61973 4.618 6.334 15.350 -1.0190 0.8030 1.3308 182ASP CB61974 4.628 6.127 15.312 0.0602 -0.0944 -0.3975 182ASP HB161975 4.557 6.042 15.305 -0.6589 0.3872 0.6341 182ASP HB261976 4.685 6.092 15.401 0.6790 -2.6438 -1.6875 182ASP CG61977 4.733 6.133 15.203 0.1417 -0.3282 -0.1354 182ASP OD161978 4.720 6.081 15.089 0.5816 0.0341 -0.0599 182ASP OD261979 4.837 6.196 15.240 -0.4081 0.8641 -0.1460 182ASP C61980 4.455 6.273 15.221 0.3933 -0.2499 0.1286 182ASP O61981 4.350 6.205 15.215 -0.5367 0.5188 0.1862 183PRO N61982 4.481 6.350 15.113 0.2534 0.0374 0.3165 183PRO CD61983 4.584 6.451 15.108 -0.2610 0.7825 0.1237 183PRO HD161984 4.675 6.398 15.075 -1.0364 -1.0682 0.8478 183PRO HD261985 4.602 6.497 15.208 1.8987 0.7426 -0.1900 183PRO CA61986 4.398 6.359 14.993 0.3454 0.5332 -0.0272 183PRO HA61987 4.296 6.372 15.027 0.3638 -1.4313 0.9230 183PRO CB61988 4.459 6.480 14.907 -0.3378 0.1293 1.1370 183PRO HB161989 4.382 6.545 14.859 0.5255 0.6952 0.5022 183PRO HB261990 4.520 6.436 14.826 -1.4068 0.0397 0.3604 183PRO CG61991 4.541 6.553 15.010 -0.0177 -0.6410 -0.2458 183PRO HG161992 4.630 6.599 14.961 0.9937 -1.0544 1.1630 183PRO HG261993 4.483 6.632 15.063 -0.8954 -0.6062 -1.2132 183PRO C61994 4.401 6.235 14.898 0.4137 -0.5289 -0.0200 183PRO O61995 4.297 6.203 14.847 -0.3420 -0.1791 0.0839 184LYS N61996 4.516 6.167 14.876 -0.6335 -0.3025 0.7217 184LYS HN61997 4.600 6.200 14.920 -1.3814 1.2122 1.0881 184LYS CA61998 4.531 6.068 14.774 0.2912 0.5234 -0.2527 184LYS HA61999 4.458 6.087 14.696 -0.1674 -0.4898 -0.0811 184LYS CB62000 4.669 6.078 14.701 -0.3431 0.4666 -0.1039 184LYS HB162001 4.684 6.000 14.624 -0.9032 -0.1220 0.3755 184LYS HB262002 4.750 6.068 14.776 -1.3255 -0.4702 0.8672 184LYS CG62003 4.696 6.213 14.626 0.3673 -0.5994 -0.4226 184LYS HG162004 4.703 6.298 14.697 0.9801 -1.3675 0.4638 184LYS HG262005 4.607 6.229 14.562 1.0730 -2.3214 -1.9140 184LYS CD62006 4.819 6.211 14.538 -0.3647 0.1367 0.6641 184LYS HD162007 4.852 6.311 14.501 2.6111 -0.5710 1.1709 184LYS HD262008 4.792 6.149 14.450 0.8105 1.3360 -0.5898 184LYS CE62009 4.956 6.152 14.589 1.2139 0.5053 -0.2583 184LYS HE162010 5.024 6.143 14.502 -0.3841 -1.8420 -1.3675 184LYS HE262011 4.951 6.048 14.629 0.2857 0.6143 -0.0658 184LYS NZ62012 5.020 6.244 14.685 0.1523 0.4768 -0.0479 184LYS HZ162013 5.076 6.313 14.631 0.8373 -1.7209 -2.3415 184LYS HZ262014 5.096 6.196 14.737 1.1654 0.4843 -1.4699 184LYS HZ362015 4.946 6.294 14.738 -2.7298 -3.2839 -0.1125 184LYS C62016 4.510 5.923 14.821 -0.7316 -0.4985 -0.5577 184LYS O62017 4.509 5.830 14.745 -0.0673 -0.1844 0.3793 185ARG N62018 4.491 5.902 14.955 0.1566 0.4005 0.5601 185ARG HN62019 4.500 5.979 15.018 -0.0784 0.3336 0.6748 185ARG CA62020 4.486 5.770 15.013 0.6103 -0.0268 0.7894 185ARG HA62021 4.494 5.697 14.934 1.7465 0.1092 0.7522 185ARG CB62022 4.612 5.757 15.100 0.4260 -0.7932 0.3574 185ARG HB162023 4.596 5.682 15.180 2.1014 0.3734 1.8686 185ARG HB262024 4.636 5.853 15.151 1.3101 0.8456 -2.8509 185ARG CG62025 4.732 5.698 15.022 0.1193 0.6059 -0.0909 185ARG HG162026 4.751 5.737 14.919 2.0131 2.7224 0.9746 185ARG HG262027 4.712 5.589 15.023 0.7135 0.4972 0.4774 185ARG CD62028 4.874 5.699 15.084 -0.6401 0.3963 0.3931 185ARG HD162029 4.934 5.649 15.006 0.4433 2.1340 0.0691 185ARG HD262030 4.876 5.646 15.182 0.2967 -0.8679 -0.2774 185ARG NE62031 4.911 5.843 15.088 -0.1315 0.5502 1.0250 185ARG HE62032 4.838 5.910 15.076 -0.3785 0.6407 2.8067 185ARG CZ62033 5.033 5.900 15.091 -0.5423 -0.0485 -0.9013 185ARG NH162034 5.138 5.824 15.078 -0.3154 -0.0955 -0.4459 185ARG HH1162035 5.140 5.726 15.057 1.6040 -0.5666 1.4989 185ARG HH1262036 5.228 5.867 15.090 0.1537 -0.1113 -3.3350 185ARG NH262037 5.039 6.028 15.106 0.2402 0.0793 0.5369 185ARG HH2162038 5.122 6.084 15.106 0.5838 -0.4218 0.1414 185ARG HH2262039 4.951 6.071 15.129 0.1169 -0.8561 1.9311 185ARG C62040 4.360 5.746 15.081 0.3260 0.1171 -0.6695 185ARG O62041 4.306 5.833 15.142 -0.5939 -0.4651 0.0832 186SER N62042 4.294 5.626 15.069 0.4535 -0.2224 -0.9663 186SER HN62043 4.343 5.554 15.023 2.0883 -1.2302 2.0742 186SER CA62044 4.154 5.611 15.117 0.2629 0.0777 -0.3029 186SER HA62045 4.114 5.687 15.183 -0.3235 -1.0307 0.6538 186SER CB62046 4.064 5.596 14.993 0.2237 0.4383 -0.0419 186SER HB162047 4.104 5.516 14.928 2.2050 1.2722 0.0920 186SER HB262048 4.086 5.678 14.921 1.8655 -0.9790 -1.2413 186SER OG62049 3.924 5.589 15.024 -0.5050 0.6570 0.0437 186SER HG162050 3.901 5.505 15.064 0.2470 0.8216 0.8391 186SER C62051 4.152 5.468 15.186 0.0235 0.1879 0.2999 186SER O62052 4.240 5.387 15.159 0.2709 0.4990 0.1316 187ALA N62053 4.057 5.444 15.275 -0.5635 0.2424 0.5650 187ALA HN62054 3.992 5.517 15.296 -0.9732 -0.0457 0.2820 187ALA CA62055 4.017 5.319 15.328 0.6692 0.2693 -0.1680 187ALA HA62056 4.101 5.269 15.375 -0.3002 -1.9385 -0.6259 187ALA CB62057 3.906 5.344 15.422 -0.4690 -0.4841 -0.6410 187ALA HB162058 3.858 5.250 15.458 2.6834 -1.6724 0.7786 187ALA HB262059 3.831 5.414 15.379 -1.9893 -1.3341 0.5327 187ALA HB362060 3.948 5.406 15.504 -1.2501 0.1234 -0.6880 187ALA C62061 3.960 5.222 15.223 0.3936 0.3023 0.0574 187ALA O62062 3.937 5.253 15.105 0.0626 -0.0821 -0.4489 188ARG N62063 3.940 5.084 15.249 0.2428 -0.3756 -0.3034 188ARG HN62064 3.935 5.068 15.347 -1.0685 0.5649 -0.1839 188ARG CA62065 3.888 4.993 15.156 0.5189 0.3924 0.9171 188ARG HA62066 3.942 4.995 15.062 1.1241 -0.4501 1.2246 188ARG CB62067 3.932 4.855 15.204 0.2693 0.5531 0.1067 188ARG HB162068 3.894 4.832 15.305 0.7433 -1.2760 -0.0805 188ARG HB262069 4.043 4.857 15.204 0.3240 -0.8942 0.5677 188ARG CG62070 3.889 4.744 15.106 -0.4214 0.3286 0.8722 188ARG HG162071 3.926 4.774 15.006 1.4130 -1.2768 1.0234 188ARG HG262072 3.778 4.738 15.101 -0.3915 0.2339 0.1239 188ARG CD62073 3.957 4.607 15.131 -0.4053 0.8384 0.1161 188ARG HD162074 4.061 4.626 15.165 -0.5271 0.9509 0.4295 188ARG HD262075 3.938 4.536 15.047 0.9417 0.9303 -0.2830 188ARG NE62076 3.882 4.552 15.244 0.4292 0.1233 -0.5144 188ARG HE62077 3.784 4.571 15.252 0.2039 -0.2123 -2.2649 188ARG CZ62078 3.935 4.459 15.327 -0.7391 -0.3707 -0.0834 188ARG NH162079 4.062 4.422 15.308 -0.3180 -0.4438 -0.7790 188ARG HH1162080 4.101 4.453 15.221 -2.7226 -0.9224 -2.1224 188ARG HH1262081 4.091 4.329 15.331 -2.3282 -0.8072 0.5082 188ARG NH262082 3.855 4.394 15.410 0.1034 0.1377 -0.4478 188ARG HH2162083 3.757 4.410 15.397 -0.2283 1.8950 3.0773 188ARG HH2262084 3.899 4.338 15.479 -1.5973 0.1326 0.6731 188ARG C62085 3.746 5.004 15.114 0.1944 -0.2591 -0.2091 188ARG O62086 3.654 5.013 15.199 0.1887 0.1945 -0.8084 189ASP N62087 3.717 5.003 14.981 0.2481 0.1321 0.6614 189ASP HN62088 3.788 4.996 14.912 0.3812 -0.1446 0.8205 189ASP CA62089 3.585 5.006 14.929 -0.0576 -0.0338 0.2351 189ASP HA62090 3.594 5.017 14.822 -0.3652 -1.0258 0.1033 189ASP CB62091 3.513 4.875 14.960 0.7748 0.5993 0.4971 189ASP HB162092 3.414 4.879 14.910 1.7777 3.7603 -1.5211 189ASP HB262093 3.502 4.864 15.070 -1.9984 -2.0749 0.1017 189ASP CG62094 3.585 4.756 14.905 0.0009 0.0909 0.6954 189ASP OD162095 3.675 4.765 14.818 0.6409 -0.0207 0.2805 189ASP OD262096 3.541 4.645 14.942 0.1790 0.6572 0.2569 189ASP C62097 3.500 5.134 14.961 -0.3292 0.5502 -0.0484 189ASP O62098 3.379 5.136 14.940 0.6882 -0.1477 0.0036 190SER N62099 3.565 5.242 15.008 -0.7032 0.0529 -0.8092 190SER HN62100 3.661 5.248 15.036 -1.5742 -0.4808 2.9087 190SER CA62101 3.479 5.352 15.046 -0.1136 -0.1043 -0.7432 190SER HA62102 3.420 5.372 14.957 -0.7569 -0.8178 -0.4966 190SER CB62103 3.403 5.330 15.177 -0.1343 -0.9921 -0.3825 190SER HB162104 3.319 5.262 15.154 -2.4088 1.3714 0.5017 190SER HB262105 3.353 5.425 15.206 1.3041 -0.4494 0.4298 190SER OG62106 3.483 5.276 15.285 0.2587 0.4577 0.2540 190SER HG162107 3.535 5.200 15.257 -2.5839 -2.3032 1.8937 190SER C62108 3.556 5.480 15.057 0.6096 0.0823 -0.7111 190SER O62109 3.673 5.482 15.090 -0.3266 -0.3534 0.4725 191HSD N62110 3.490 5.594 15.051 0.1836 0.2256 -0.3220 191HSD HN62111 3.390 5.588 15.047 0.2616 -0.8544 -0.9646 191HSD CA62112 3.554 5.727 15.041 0.8376 0.0675 -0.0379 191HSD HA62113 3.634 5.704 14.972 0.0407 2.1308 -1.7544 191HSD CB62114 3.466 5.823 14.966 0.4843 -0.9363 -0.2434 191HSD HB162115 3.519 5.920 14.966 1.4661 -1.4300 -1.9191 191HSD HB262116 3.371 5.824 15.023 -0.4526 -1.5379 -1.7443 191HSD ND162117 3.321 5.764 14.767 -0.0002 0.1037 0.0728 191HSD HD162118 3.233 5.769 14.815 0.2371 0.9901 0.4318 191HSD CG62119 3.445 5.787 14.825 -0.9731 -0.6364 -0.6380 191HSD CE162120 3.341 5.741 14.634 -0.2763 0.2733 -0.2497 191HSD HE162121 3.253 5.718 14.575 -1.6499 2.0513 1.0101 191HSD NE262122 3.469 5.737 14.605 -0.4385 0.5887 0.5045 191HSD CD262123 3.539 5.767 14.724 0.6707 -0.8386 0.2029 191HSD HD262124 3.646 5.783 14.727 0.4932 0.6300 -0.6186 191HSD C62125 3.612 5.787 15.176 -0.2973 -0.4847 -0.1551 191HSD O62126 3.642 5.910 15.188 -0.1228 0.4743 0.7386 192ILE N62127 3.634 5.704 15.280 -0.1127 0.4180 0.3533 192ILE HN62128 3.619 5.607 15.265 -0.5272 0.4925 0.2958 192ILE CA62129 3.675 5.746 15.414 0.1033 0.7133 0.5640 192ILE HA62130 3.625 5.838 15.442 -0.8518 0.0511 1.1140 192ILE CB62131 3.647 5.632 15.513 -0.7801 -0.1803 -0.1316 192ILE HB62132 3.708 5.540 15.500 -1.3154 -0.9369 2.1723 192ILE CG262133 3.669 5.677 15.656 -0.4374 -0.1572 -0.1905 192ILE HG2162134 3.629 5.602 15.727 1.9533 0.8609 2.4380 192ILE HG2262135 3.609 5.768 15.678 -2.8567 -1.1299 -2.2522 192ILE HG2362136 3.771 5.705 15.692 -1.1534 0.1745 1.6560 192ILE CG162137 3.509 5.564 15.501 -0.1569 -0.4126 -0.9232 192ILE HG1162138 3.481 5.496 15.585 0.1227 -0.4643 -0.8716 192ILE HG1262139 3.505 5.505 15.407 -1.9264 0.3641 -1.3695 192ILE CD62140 3.401 5.671 15.493 -0.0880 0.1996 0.0368 192ILE HD162141 3.400 5.744 15.409 0.3369 -1.2292 -1.2553 192ILE HD262142 3.400 5.730 15.587 1.1713 0.8197 -0.3189 192ILE HD362143 3.306 5.615 15.475 1.0412 -1.1818 -2.0031 192ILE C62144 3.824 5.774 15.424 -0.3425 -0.0481 -0.8221 192ILE O62145 3.903 5.688 15.376 0.0052 0.0502 0.1342 193PRO N62146 3.880 5.883 15.481 0.3103 0.2008 -0.2057 193PRO CD62147 3.796 5.991 15.535 -0.5028 -0.1298 0.0705 193PRO HD162148 3.734 5.951 15.618 0.5762 1.2457 1.5961 193PRO HD262149 3.714 6.029 15.470 -0.1065 1.2620 0.3459 193PRO CA62150 4.010 5.929 15.442 -1.0676 0.0557 -0.5343 193PRO HA62151 4.035 5.928 15.337 1.9719 -1.2606 0.0837 193PRO CB62152 3.998 6.080 15.483 -0.0043 0.3499 0.2590 193PRO HB162153 3.963 6.134 15.394 -0.2269 1.6027 1.0826 193PRO HB262154 4.099 6.119 15.509 0.7156 -0.3006 -1.4093 193PRO CG62155 3.887 6.100 15.585 0.1178 -0.6187 0.6091 193PRO HG162156 3.927 6.073 15.685 0.1550 2.3332 1.4812 193PRO HG262157 3.838 6.200 15.587 0.4405 -0.4583 0.5841 193PRO C62158 4.118 5.856 15.527 0.2499 -0.2281 -0.3559 193PRO O62159 4.103 5.817 15.641 0.0565 -0.4969 0.3421 194VAL N62160 4.236 5.830 15.471 0.3367 -0.0787 0.1116 194VAL HN62161 4.250 5.839 15.373 -1.2102 1.6475 -0.0154 194VAL CA62162 4.351 5.788 15.547 0.3313 0.4693 0.5741 194VAL HA62163 4.321 5.707 15.612 -1.6244 0.8324 0.1840 194VAL CB62164 4.463 5.741 15.457 -0.6302 -0.4240 0.9743 194VAL HB62165 4.471 5.809 15.369 -2.0961 -1.5078 -0.0546 194VAL CG162166 4.600 5.727 15.528 -0.5926 -0.3451 -0.0347 194VAL HG1162167 4.598 5.651 15.609 -1.5856 0.9163 1.1676 194VAL HG1262168 4.626 5.821 15.582 2.8766 -0.9814 -0.3663 194VAL HG1362169 4.683 5.717 15.454 -1.3118 0.8668 -1.0459 194VAL CG262170 4.404 5.606 15.406 -0.5415 -0.0784 -0.0126 194VAL HG2162171 4.413 5.538 15.493 0.8386 1.9713 1.5504 194VAL HG2262172 4.457 5.551 15.325 -0.2013 -1.9243 1.4000 194VAL HG2362173 4.298 5.608 15.376 -1.0430 1.1773 1.6964 194VAL C62174 4.403 5.897 15.639 0.3245 0.4826 -0.3463 194VAL O62175 4.436 6.011 15.597 -0.2683 0.3015 0.1415 195LEU N62176 4.397 5.869 15.776 0.0259 0.3809 0.6522 195LEU HN62177 4.354 5.786 15.811 -1.5071 0.6541 -0.4682 195LEU CA62178 4.457 5.957 15.867 0.8837 -0.2385 -0.0224 195LEU HA62179 4.453 6.059 15.830 0.9754 0.0033 0.6166 195LEU CB62180 4.385 5.951 16.000 0.3089 0.2494 -0.1402 195LEU HB162181 4.444 6.008 16.075 1.7726 -0.7143 -0.4952 195LEU HB262182 4.385 5.844 16.033 3.0664 0.1626 -0.2017 195LEU CG62183 4.231 5.993 15.998 0.3629 0.2532 -0.2488 195LEU HG62184 4.190 5.947 15.905 2.9427 0.0043 -1.3434 195LEU CD162185 4.127 5.959 16.103 0.0349 0.4928 0.2977 195LEU HD1162186 4.027 5.962 16.055 0.5154 0.1102 -0.7467 195LEU HD1262187 4.124 6.013 16.201 -0.1091 -2.0025 1.7615 195LEU HD1362188 4.146 5.856 16.140 0.8041 1.1178 1.7441 195LEU CD262189 4.231 6.148 15.976 0.1453 -0.9371 0.0418 195LEU HD2162190 4.126 6.176 15.950 0.5593 3.0637 1.9067 195LEU HD2262191 4.299 6.179 15.894 -0.7745 1.4288 0.0850 195LEU HD2362192 4.259 6.190 16.075 -0.1474 -2.3127 0.7212 195LEU C62193 4.600 5.929 15.891 -0.3360 -0.5353 0.2838 195LEU O62194 4.645 5.815 15.867 -0.2675 -0.4141 0.1499 196ALA N62195 4.671 6.024 15.941 -0.6103 -0.2881 0.4300 196ALA HN62196 4.625 6.111 15.957 0.3386 0.1115 1.0899 196ALA CA62197 4.812 6.018 15.969 0.4654 0.2569 -0.7066 196ALA HA62198 4.855 5.936 15.914 -1.9728 -1.2460 -0.5552 196ALA CB62199 4.873 6.158 15.937 0.4516 0.1157 0.2919 196ALA HB162200 4.875 6.175 15.827 -0.2938 1.2931 0.4465 196ALA HB262201 4.976 6.169 15.978 1.0966 1.6797 -1.5494 196ALA HB362202 4.805 6.236 15.976 -1.4506 -0.1477 -2.2144 196ALA C62203 4.817 5.987 16.125 0.3577 0.4357 -0.3274 196ALA O62204 4.779 6.076 16.201 -0.1139 0.2677 -0.4619 197PRO N62205 4.857 5.871 16.174 0.5654 0.2681 0.0229 197PRO CD62206 4.862 5.743 16.106 -0.7117 -1.3628 -0.0630 197PRO HD162207 4.922 5.753 16.013 0.8625 1.1743 1.1219 197PRO HD262208 4.756 5.723 16.080 -1.6876 1.9632 0.8485 197PRO CA62209 4.824 5.845 16.320 -0.0931 0.6549 0.7494 197PRO HA62210 4.720 5.874 16.334 -0.1624 1.5645 -1.1865 197PRO CB62211 4.826 5.688 16.334 0.0545 0.7843 1.0621 197PRO HB162212 4.726 5.644 16.313 0.0455 1.6751 -1.0861 197PRO HB262213 4.864 5.651 16.431 0.2734 0.1488 0.7379 197PRO CG62214 4.911 5.648 16.218 0.8955 0.2958 -0.4122 197PRO HG162215 5.016 5.669 16.246 0.9336 -2.7312 2.2824 197PRO HG262216 4.885 5.542 16.195 0.3266 0.4668 -0.5787 197PRO C62217 4.906 5.914 16.425 -0.0289 -0.5814 -0.0169 197PRO O62218 4.849 5.947 16.533 -0.2186 -0.0917 0.1821 198LEU N62219 5.040 5.933 16.413 -0.7086 -0.3037 0.0376 198LEU HN62220 5.083 5.926 16.323 2.9591 1.7596 1.4562 198LEU CA62221 5.126 5.984 16.515 0.8463 0.4321 0.5047 198LEU HA62222 5.102 5.924 16.602 -1.1001 2.1470 1.2259 198LEU CB62223 5.276 5.973 16.491 0.1657 -0.4665 -0.1319 198LEU HB162224 5.312 6.041 16.411 -0.3679 1.8206 1.4736 198LEU HB262225 5.277 5.870 16.448 -0.9680 -0.2282 -0.7637 198LEU CG62226 5.371 6.006 16.608 0.0901 -0.8692 -0.0185 198LEU HG62227 5.363 6.113 16.636 -0.4212 -0.4994 -1.4859 198LEU CD162228 5.336 5.909 16.717 0.3033 -0.0851 -1.0175 198LEU HD1162229 5.338 5.804 16.682 0.3459 -0.2124 -0.6391 198LEU HD1262230 5.234 5.936 16.752 -0.1305 -1.5573 -1.0686 198LEU HD1362231 5.409 5.929 16.798 -0.8634 -0.1854 0.0848 198LEU CD262232 5.513 5.980 16.557 -0.5789 -0.0430 -0.4215 198LEU HD2162233 5.594 6.015 16.624 0.4666 -1.1978 -1.0394 198LEU HD2262234 5.521 6.037 16.462 -2.8550 0.3107 -0.4603 198LEU HD2362235 5.528 5.871 16.540 0.1359 -0.5379 2.7171 198LEU C62236 5.088 6.120 16.567 -0.3376 -0.1539 0.3150 198LEU O62237 5.093 6.136 16.688 0.4986 0.0373 0.0854 199PRO N62238 5.036 6.217 16.487 0.3355 0.1441 -0.1154 199PRO CD62239 5.064 6.242 16.349 -0.0502 -0.2471 -0.4467 199PRO HD162240 5.050 6.150 16.288 0.1701 -0.0094 -0.8602 199PRO HD262241 5.174 6.262 16.351 0.5506 -2.7747 -2.1512 199PRO CA62242 4.983 6.341 16.544 -0.0575 -0.0901 -0.1695 199PRO HA62243 5.058 6.377 16.613 -1.1178 1.3953 0.2590 199PRO CB62244 4.987 6.442 16.433 0.2893 -0.2801 0.5752 199PRO HB162245 5.082 6.498 16.447 -0.0570 0.4281 0.1713 199PRO HB262246 4.908 6.520 16.435 0.4458 -0.1137 0.2916 199PRO CG62247 4.980 6.365 16.307 -0.8087 0.6565 -0.0906 199PRO HG162248 4.873 6.336 16.303 -0.4132 -1.1798 1.2785 199PRO HG262249 5.015 6.402 16.208 1.6640 -1.7788 -0.2447 199PRO C62250 4.853 6.324 16.613 1.3333 -0.2729 0.0750 199PRO O62251 4.836 6.389 16.716 0.1669 -0.2251 0.5561 200ILE N62252 4.755 6.241 16.560 -0.0915 0.2875 0.8465 200ILE HN62253 4.782 6.188 16.479 1.2587 3.0022 -0.6062 200ILE CA62254 4.628 6.213 16.626 0.2288 0.3452 0.0161 200ILE HA62255 4.575 6.304 16.650 -2.8711 -1.4745 0.6261 200ILE CB62256 4.519 6.140 16.540 -0.5258 0.2455 -0.3802 200ILE HB62257 4.550 6.033 16.535 4.7100 1.3900 0.8852 200ILE CG262258 4.382 6.152 16.614 -0.3082 0.1840 0.1624 200ILE HG2162259 4.356 6.260 16.607 1.4100 0.5971 -0.2210 200ILE HG2262260 4.401 6.123 16.719 1.6119 1.2683 0.1523 200ILE HG2362261 4.300 6.087 16.576 -0.3666 0.4230 -0.1281 200ILE CG162262 4.507 6.197 16.395 0.0095 -0.6145 -0.3431 200ILE HG1162263 4.604 6.203 16.340 0.7272 1.8048 1.0294 200ILE HG1262264 4.465 6.299 16.410 -1.6067 -1.3469 0.2505 200ILE CD62265 4.402 6.122 16.313 -0.4255 0.0706 -0.4737 200ILE HD162266 4.435 6.016 16.304 -1.4686 -0.1883 -1.3861 200ILE HD262267 4.396 6.172 16.214 0.8168 1.8992 0.3183 200ILE HD362268 4.299 6.119 16.355 -0.1553 -0.8689 0.1422 200ILE C62269 4.648 6.146 16.760 -0.6611 0.4161 1.1308 200ILE O62270 4.579 6.166 16.855 0.2776 0.0657 -0.2086 201GLY N62271 4.749 6.053 16.766 0.5918 -0.2705 0.2155 201GLY HN62272 4.776 6.010 16.681 -0.4194 -0.3323 -0.0900 201GLY CA62273 4.780 5.981 16.892 -0.1887 -0.4641 -0.1516 201GLY HA162274 4.846 5.902 16.860 0.8189 0.5171 -0.5736 201GLY HA262275 4.692 5.950 16.947 -1.2910 0.4475 -1.3202 201GLY C62276 4.845 6.076 16.991 -0.1975 0.3455 -0.3422 201GLY O62277 4.806 6.069 17.107 0.3340 -0.2562 -0.8393 202PHE N62278 4.930 6.167 16.942 -0.1807 -0.2178 0.5647 202PHE HN62279 4.970 6.146 16.853 -0.9606 -0.5421 0.2846 202PHE CA62280 4.976 6.280 17.022 -0.5123 -0.3390 -0.2557 202PHE HA62281 5.019 6.240 17.112 -0.4686 2.1813 0.9501 202PHE CB62282 5.080 6.367 16.948 -1.0270 -0.8381 -0.4899 202PHE HB162283 5.071 6.475 16.973 -0.7330 -0.9097 -0.0741 202PHE HB262284 5.078 6.358 16.837 -1.1343 -1.3096 -0.4526 202PHE CG62285 5.217 6.321 17.005 1.0397 0.2570 -0.5777 202PHE CD162286 5.264 6.189 17.002 0.5390 0.3115 -0.2083 202PHE HD162287 5.216 6.107 16.951 0.4269 0.9781 -1.1977 202PHE CE162288 5.387 6.151 17.042 0.4838 -0.1047 0.4377 202PHE HE162289 5.429 6.052 17.031 0.8938 0.1144 -0.0262 202PHE CZ62290 5.475 6.245 17.101 0.2891 -0.3828 -0.4659 202PHE HZ62291 5.573 6.221 17.139 0.2251 -0.3072 -0.2515 202PHE CD262292 5.297 6.410 17.070 -0.1554 0.8202 -0.2917 202PHE HD262293 5.267 6.512 17.090 1.3417 0.8161 2.4410 202PHE CE262294 5.427 6.375 17.116 0.1941 -0.2386 0.3185 202PHE HE262295 5.488 6.452 17.161 0.4781 0.2137 -0.8143 202PHE C62296 4.858 6.377 17.066 0.1276 0.2386 0.7345 202PHE O62297 4.852 6.436 17.170 0.1768 0.1442 0.4648 203ALA N62298 4.758 6.398 16.979 -0.1370 0.1943 0.5303 203ALA HN62299 4.751 6.365 16.885 -2.7767 -0.6105 0.9270 203ALA CA62300 4.648 6.487 17.007 -0.3026 0.2735 -0.2516 203ALA HA62301 4.695 6.584 17.022 -1.0922 1.1804 -3.0037 203ALA CB62302 4.545 6.505 16.889 0.1744 0.8510 0.3826 203ALA HB162303 4.463 6.576 16.912 -0.8884 0.2248 -1.2578 203ALA HB262304 4.494 6.411 16.859 2.4378 -0.3772 0.1125 203ALA HB362305 4.593 6.537 16.794 1.2887 -0.7630 0.3581 203ALA C62306 4.567 6.441 17.130 -0.8087 0.0393 0.3148 203ALA O62307 4.546 6.517 17.221 -0.2538 0.0467 0.7958 204VAL N62308 4.532 6.312 17.126 0.0777 -0.5898 -0.3206 204VAL HN62309 4.562 6.253 17.051 -0.5820 -1.5457 0.1514 204VAL CA62310 4.473 6.247 17.240 -0.5618 -0.4927 0.1162 204VAL HA62311 4.394 6.310 17.279 -0.1750 1.9660 -2.7148 204VAL CB62312 4.428 6.105 17.209 -0.2534 -0.4116 1.2097 204VAL HB62313 4.510 6.033 17.192 -2.0600 -2.2354 -0.3369 204VAL CG162314 4.350 6.046 17.330 -0.1705 0.0759 -0.1862 204VAL HG1162315 4.310 5.947 17.299 -0.5526 -0.5521 2.1390 204VAL HG1262316 4.264 6.113 17.350 2.3013 3.7397 -0.9741 204VAL HG1362317 4.416 6.032 17.418 3.3853 1.4034 -2.4148 204VAL CG262318 4.333 6.114 17.085 -0.1488 -0.3250 -0.0549 204VAL HG2162319 4.391 6.138 16.993 -0.2457 2.3537 0.5113 204VAL HG2262320 4.259 6.195 17.101 0.7890 0.0775 2.8023 204VAL HG2362321 4.284 6.017 17.064 -1.9644 0.5624 -0.0619 204VAL C62322 4.572 6.250 17.355 0.2472 0.0663 0.2074 204VAL O62323 4.529 6.288 17.463 -0.1014 0.3229 0.3638 205PHE N62324 4.701 6.219 17.336 0.3577 -0.6147 -0.2891 205PHE HN62325 4.727 6.185 17.245 -0.4533 -0.6101 -0.5281 205PHE CA62326 4.803 6.216 17.440 0.1295 -0.0212 0.4748 205PHE HA62327 4.777 6.148 17.519 2.0950 1.4477 2.5358 205PHE CB62328 4.944 6.175 17.370 -0.0504 0.5018 0.2202 205PHE HB162329 4.961 6.252 17.292 2.0971 -1.4243 -1.3510 205PHE HB262330 4.931 6.078 17.317 0.5310 1.0074 -0.8534 205PHE CG62331 5.058 6.170 17.468 -0.0616 -0.0362 0.3602 205PHE CD162332 5.040 6.128 17.604 -0.1329 0.0449 0.5104 205PHE HD162333 4.941 6.106 17.641 -0.0136 2.9834 2.8938 205PHE CE162334 5.144 6.119 17.694 -0.6442 0.3483 -0.6514 205PHE HE162335 5.138 6.098 17.800 -2.4389 1.4791 -0.4880 205PHE CZ62336 5.273 6.155 17.652 0.0359 0.1224 -0.1576 205PHE HZ62337 5.356 6.128 17.716 2.4913 -2.4395 -4.0397 205PHE CD262338 5.188 6.207 17.430 -0.1465 0.1898 0.0722 205PHE HD262339 5.205 6.231 17.326 3.2070 2.1031 0.9063 205PHE CE262340 5.299 6.186 17.521 -0.2909 -1.0032 0.6978 205PHE HE262341 5.391 6.219 17.476 -0.8953 1.4317 1.0848 205PHE C62342 4.814 6.345 17.520 -0.4960 0.5811 0.8693 205PHE O62343 4.830 6.348 17.642 -0.4261 -0.4034 -0.2867 206MET N62344 4.815 6.467 17.452 -0.1463 0.1771 -0.2738 206MET HN62345 4.823 6.467 17.353 0.3444 -0.9915 -0.2518 206MET CA62346 4.824 6.601 17.509 -0.3463 -0.3495 0.5205 206MET HA62347 4.908 6.606 17.577 1.0199 0.4703 -1.1399 206MET CB62348 4.865 6.700 17.396 -0.1366 0.4513 -0.3859 206MET HB162349 4.848 6.804 17.432 2.1943 0.4939 0.7302 206MET HB262350 4.800 6.672 17.310 -0.5385 -0.8114 0.2943 206MET CG62351 5.016 6.688 17.357 0.2785 0.4665 0.1783 206MET HG162352 5.028 6.737 17.258 -0.7169 -2.0954 -1.3074 206MET HG262353 5.045 6.584 17.332 1.2479 1.2209 -2.0808 206MET SD62354 5.131 6.752 17.481 -0.0056 0.1756 -0.6951 206MET CE62355 5.193 6.583 17.523 0.6903 0.2187 0.0031 206MET HE162356 5.260 6.540 17.445 1.4773 1.0788 0.1966 206MET HE262357 5.108 6.511 17.529 -0.1032 0.8520 -2.2739 206MET HE362358 5.253 6.569 17.615 0.7535 -0.1169 -0.0867 206MET C62359 4.708 6.657 17.589 0.5073 0.1472 0.1112 206MET O62360 4.716 6.710 17.704 0.5208 0.6505 0.4050 207VAL N62361 4.587 6.634 17.534 0.6395 -0.1493 -0.5031 207VAL HN62362 4.576 6.598 17.442 2.1115 1.5594 -1.4018 207VAL CA62363 4.459 6.657 17.608 -0.7675 0.4715 -0.2637 207VAL HA62364 4.446 6.761 17.634 -0.7169 0.4514 -0.1556 207VAL CB62365 4.339 6.621 17.525 -0.5889 -0.4642 -0.2942 207VAL HB62366 4.346 6.516 17.489 -0.8319 -1.1724 1.6072 207VAL CG162367 4.201 6.633 17.587 0.0261 0.6111 0.1824 207VAL HG1162368 4.169 6.736 17.612 0.2963 0.5934 0.6216 207VAL HG1262369 4.192 6.581 17.685 -0.6061 -0.3858 -0.3847 207VAL HG1362370 4.117 6.603 17.521 0.0769 2.7941 -0.9325 207VAL CG262371 4.342 6.710 17.398 -0.5685 -0.2104 0.1205 207VAL HG2162372 4.446 6.726 17.362 -0.7417 -0.0426 -0.3142 207VAL HG2262373 4.284 6.804 17.408 0.7077 0.5112 1.0965 207VAL HG2362374 4.291 6.658 17.315 2.9460 -0.3831 -2.1789 207VAL C62375 4.455 6.579 17.738 -0.1766 -0.2176 0.9923 207VAL O62376 4.413 6.637 17.835 0.2364 0.5384 0.2569 208HSD N62377 4.493 6.452 17.744 0.1188 0.1503 -0.1529 208HSD HN62378 4.518 6.406 17.659 -1.3968 0.0907 -0.6087 208HSD CA62379 4.498 6.370 17.868 0.2196 -0.4493 0.2408 208HSD HA62380 4.400 6.375 17.913 0.4864 0.7738 0.7478 208HSD CB62381 4.543 6.220 17.836 -0.1007 0.4223 -0.2598 208HSD HB162382 4.594 6.183 17.928 -0.0517 2.4376 0.5808 208HSD HB262383 4.611 6.215 17.748 1.0172 1.3414 0.5229 208HSD ND162384 4.344 6.076 17.908 -0.3749 -0.6236 -0.0114 208HSD HD162385 4.348 6.097 18.006 2.0153 0.5336 -0.2892 208HSD CG62386 4.421 6.140 17.810 0.0275 0.2412 0.2206 208HSD CE162387 4.236 6.021 17.851 0.9352 -0.0222 -0.5348 208HSD HE162388 4.172 5.953 17.906 1.5365 0.5490 0.9204 208HSD NE262389 4.230 6.039 17.718 -0.0219 -0.1810 -0.3190 208HSD CD262390 4.347 6.111 17.689 -0.7949 -0.6313 -0.4035 208HSD HD262391 4.367 6.158 17.593 -0.1831 0.3051 0.1703 208HSD C62392 4.597 6.419 17.969 -0.8528 0.4318 0.0320 208HSD O62393 4.571 6.411 18.089 1.0938 0.1048 -0.1051 209LEU N62394 4.715 6.471 17.923 0.3158 0.1076 1.1201 209LEU HN62395 4.724 6.476 17.824 -1.0679 -1.5677 0.8647 209LEU CA62396 4.801 6.542 18.007 0.1352 0.1601 0.1042 209LEU HA62397 4.820 6.481 18.093 0.1111 0.4974 0.3520 209LEU CB62398 4.933 6.587 17.934 -0.2024 0.0322 0.6449 209LEU HB162399 4.979 6.657 18.007 -1.4475 0.1112 1.3743 209LEU HB262400 4.914 6.641 17.840 -1.2071 -0.3865 0.5986 209LEU CG62401 5.035 6.487 17.893 -0.0653 -0.2592 0.0229 209LEU HG62402 4.994 6.423 17.812 1.4132 -2.3758 0.8503 209LEU CD162403 5.160 6.565 17.849 -0.3022 -0.5203 -0.0153 209LEU HD1162404 5.238 6.492 17.818 1.5344 -0.2815 3.5795 209LEU HD1262405 5.195 6.607 17.945 0.2032 0.9859 -0.8147 209LEU HD1362406 5.143 6.649 17.777 -1.3326 -0.7874 -0.0989 209LEU CD262407 5.082 6.390 17.995 0.2440 0.0148 -0.6492 209LEU HD2162408 5.161 6.322 17.956 1.2033 -0.0186 1.2146 209LEU HD2262409 4.999 6.329 18.037 1.6687 -1.4039 0.2530 209LEU HD2362410 5.126 6.440 18.084 -2.1655 -0.5775 0.9516 209LEU C62411 4.741 6.666 18.063 0.5421 0.2341 0.0737 209LEU O62412 4.748 6.681 18.180 -0.0097 -0.5765 0.0993 210ALA N62413 4.663 6.754 17.991 0.5707 -0.0841 -0.2528 210ALA HN62414 4.657 6.743 17.892 -0.6868 -0.5880 -0.1452 210ALA CA62415 4.608 6.874 18.052 -0.9369 -0.1366 -0.4254 210ALA HA62416 4.685 6.909 18.118 -0.1850 1.4358 -2.0591 210ALA CB62417 4.586 6.972 17.939 0.1667 -0.1775 0.7453 210ALA HB162418 4.688 7.000 17.905 0.1051 0.0177 0.7228 210ALA HB262419 4.541 7.066 17.978 2.0932 0.3959 1.6946 210ALA HB362420 4.533 6.918 17.857 -0.0684 0.9224 0.1557 210ALA C62421 4.477 6.857 18.138 0.3567 0.0208 1.0913 210ALA O62422 4.447 6.939 18.220 -0.3521 -0.4969 0.0360 211THR N62423 4.394 6.753 18.104 0.5905 -0.2762 0.5474 211THR HN62424 4.426 6.690 18.034 0.0985 2.0102 -1.9122 211THR CA62425 4.249 6.754 18.150 -0.4119 -0.0728 0.2861 211THR HA62426 4.223 6.837 18.213 0.3046 1.0134 -0.8087 211THR CB62427 4.146 6.756 18.036 -0.0119 -0.2622 0.1968 211THR HB62428 4.038 6.753 18.061 -0.5198 0.8562 -1.6544 211THR OG162429 4.166 6.659 17.931 -0.3385 0.1181 0.2367 211THR HG162430 4.257 6.675 17.905 -0.8064 1.8908 -0.4654 211THR CG262431 4.153 6.897 17.961 -0.5862 0.8609 -0.4135 211THR HG2162432 4.136 6.982 18.030 0.4863 0.6718 0.0926 211THR HG2262433 4.074 6.895 17.882 -2.4283 -1.6327 1.3287 211THR HG2362434 4.256 6.911 17.922 0.5352 0.8443 2.3250 211THR C62435 4.210 6.633 18.235 0.3326 0.0758 0.3919 211THR O62436 4.092 6.627 18.276 -0.2833 0.5782 -0.6810 212ILE N62437 4.304 6.537 18.262 0.0172 0.1920 -1.1238 212ILE HN62438 4.397 6.539 18.226 0.7790 -0.7643 0.6829 212ILE CA62439 4.278 6.438 18.367 0.2518 -0.0211 0.8731 212ILE HA62440 4.186 6.391 18.336 -0.1818 0.1039 1.9432 212ILE CB62441 4.381 6.324 18.364 0.2845 -0.1634 -0.8366 212ILE HB62442 4.483 6.364 18.345 0.2593 0.5452 0.4449 212ILE CG262443 4.381 6.263 18.508 -0.1316 -0.1796 0.6742 212ILE HG2162444 4.455 6.180 18.500 1.3250 1.2391 -3.3959 212ILE HG2262445 4.280 6.216 18.518 -0.7881 0.6687 -1.3940 212ILE HG2362446 4.400 6.332 18.592 -2.0829 1.2410 0.0240 212ILE CG162447 4.347 6.221 18.259 0.3842 0.2071 -0.2644 212ILE HG1162448 4.309 6.266 18.165 -1.1867 0.7027 0.5680 212ILE HG1262449 4.262 6.159 18.297 0.6342 1.2058 2.1101 212ILE CD62450 4.460 6.121 18.228 -0.0329 -0.2927 0.1965 212ILE HD162451 4.548 6.172 18.184 -0.5326 0.1272 -0.3232 212ILE HD262452 4.421 6.034 18.172 -0.3765 -1.7994 2.6108 212ILE HD362453 4.493 6.071 18.322 -2.7037 -3.7939 -0.5200 212ILE C62454 4.241 6.500 18.496 0.5243 -0.4401 0.0910 212ILE O62455 4.140 6.454 18.557 -0.5457 0.0351 0.6068 213PRO N62456 4.299 6.608 18.547 -0.0989 0.0196 -0.1710 213PRO CD62457 4.439 6.645 18.509 0.1296 0.3069 -0.7472 213PRO HD162458 4.430 6.719 18.426 -0.7128 -1.4526 -2.2945 213PRO HD262459 4.506 6.568 18.465 -0.9161 0.4222 -2.6635 213PRO CA62460 4.261 6.664 18.680 0.3177 0.1391 0.4355 213PRO HA62461 4.265 6.578 18.747 1.5355 -0.1934 -0.0404 213PRO CB62462 4.383 6.761 18.715 0.8468 0.1271 0.7071 213PRO HB162463 4.406 6.779 18.822 -1.5421 1.2205 1.1110 213PRO HB262464 4.372 6.858 18.662 0.8372 1.0198 2.2937 213PRO CG62465 4.497 6.689 18.650 0.0836 -0.1854 0.3084 213PRO HG162466 4.589 6.750 18.643 -1.3130 2.0787 0.6822 213PRO HG262467 4.517 6.596 18.706 0.7892 -0.2013 0.0398 213PRO C62468 4.126 6.739 18.691 -0.9457 0.9260 -0.2260 213PRO O62469 4.097 6.795 18.793 -0.1445 -0.0807 -0.9826 214ILE N62470 4.052 6.747 18.579 -0.1246 0.3984 0.4158 214ILE HN62471 4.085 6.709 18.493 -1.2132 2.2754 -0.8997 214ILE CA62472 3.933 6.829 18.576 0.6706 0.3611 0.1704 214ILE HA62473 3.920 6.868 18.676 0.2218 0.7152 -0.0228 214ILE CB62474 3.924 6.942 18.465 -0.4262 0.4784 0.2377 214ILE HB62475 3.937 6.894 18.365 -0.6006 1.1561 -0.1154 214ILE CG262476 3.785 7.021 18.482 1.0919 -0.0382 0.7297 214ILE HG2162477 3.704 6.950 18.456 0.0807 1.2433 0.2396 214ILE HG2262478 3.776 7.106 18.411 1.2354 -1.1771 -0.6980 214ILE HG2362479 3.771 7.052 18.588 -0.9754 0.4156 0.3670 214ILE CG162480 4.035 7.046 18.479 0.0236 -0.8095 0.6531 214ILE HG1162481 4.113 6.999 18.543 -0.9424 -0.4456 2.1476 214ILE HG1262482 3.990 7.130 18.536 0.0675 0.2778 -0.8717 214ILE CD62483 4.083 7.112 18.346 -0.1040 0.5804 -0.5569 214ILE HD162484 4.004 7.167 18.291 -1.2858 0.9719 1.4392 214ILE HD262485 4.135 7.036 18.284 0.4436 -1.0018 1.7235 214ILE HD362486 4.160 7.190 18.365 0.9064 -0.3067 -0.9101 214ILE C62487 3.810 6.730 18.557 -0.5314 0.3103 0.6926 214ILE O62488 3.734 6.721 18.653 -0.2067 0.3175 0.4271 215THR N62489 3.802 6.662 18.446 0.3276 -0.6575 0.1907 215THR HN62490 3.868 6.673 18.371 1.4011 0.2317 1.2279 215THR CA62491 3.701 6.561 18.404 0.4863 -0.8506 0.5841 215THR HA62492 3.620 6.564 18.474 1.1796 -0.4727 1.3852 215THR CB62493 3.661 6.603 18.259 -0.4012 -0.1957 -0.3036 215THR HB62494 3.581 6.540 18.213 0.4551 -0.3861 -1.5949 215THR OG162495 3.776 6.616 18.178 0.2787 0.3134 0.9184 215THR HG162496 3.746 6.623 18.087 0.8855 -1.1774 0.5775 215THR CG262497 3.592 6.748 18.269 0.7490 0.0032 0.1755 215THR HG2162498 3.512 6.741 18.346 1.1298 -1.6389 0.4656 215THR HG2262499 3.544 6.764 18.171 -1.2183 1.1291 1.2487 215THR HG2362500 3.669 6.822 18.300 0.1947 0.1979 1.1291 215THR C62501 3.734 6.413 18.403 -0.0671 0.1449 1.2534 215THR O62502 3.652 6.324 18.384 0.2247 0.1403 0.0383 216GLY N62503 3.862 6.386 18.421 0.1634 0.8870 0.2379 216GLY HN62504 3.921 6.466 18.432 1.1295 0.4823 -1.6172 216GLY CA62505 3.927 6.252 18.404 -0.4282 -0.2004 -0.6640 216GLY HA162506 3.852 6.175 18.415 0.3882 -0.9292 -0.1019 216GLY HA262507 4.018 6.244 18.461 -1.4414 -0.1399 1.0140 216GLY C62508 3.965 6.234 18.263 -0.4962 -1.0428 -0.5126 216GLY O62509 4.032 6.137 18.225 -0.0457 0.1466 0.3287 217THR N62510 3.923 6.329 18.179 0.1680 -0.0522 -0.2119 217THR HN62511 3.866 6.400 18.219 -0.2769 0.2571 -1.3519 217THR CA62512 3.929 6.335 18.035 -0.0358 -0.0466 -0.1902 217THR HA62513 3.903 6.438 18.013 0.9852 1.0311 3.1137 217THR CB62514 4.059 6.315 17.964 0.6246 0.9880 0.3419 217THR HB62515 4.103 6.220 17.999 1.8444 2.5287 3.4130 217THR OG162516 4.155 6.409 17.995 0.4789 -0.2756 -0.4072 217THR HG162517 4.138 6.495 17.956 0.3858 -0.0962 0.0210 217THR CG262518 4.041 6.314 17.812 -0.5064 0.0191 0.5362 217THR HG2162519 3.964 6.242 17.777 1.6255 -2.0303 -0.2006 217THR HG2262520 4.136 6.287 17.761 0.8428 1.2843 2.2393 217THR HG2362521 4.029 6.416 17.768 -1.8906 -0.4589 -0.2652 217THR C62522 3.827 6.255 17.981 0.4964 0.2853 -0.6236 217THR O62523 3.828 6.130 17.993 -0.2039 0.2465 0.4240 218GLY N62524 3.722 6.312 17.909 1.3707 -0.0844 -0.1887 218GLY HN62525 3.713 6.410 17.924 0.3567 -0.2333 0.2608 218GLY CA62526 3.635 6.234 17.820 0.5249 -0.1047 -0.3634 218GLY HA162527 3.542 6.288 17.809 -0.7193 -2.4670 -2.2736 218GLY HA262528 3.617 6.135 17.860 0.2265 0.0374 -0.1402 218GLY C62529 3.686 6.226 17.681 -0.8563 0.1724 -0.3713 218GLY O62530 3.755 6.128 17.647 0.1424 -0.7959 -0.5722 219ILE N62531 3.636 6.317 17.599 0.1643 -0.0334 0.6496 219ILE HN62532 3.595 6.400 17.636 -0.5543 -0.3881 0.6605 219ILE CA62533 3.660 6.329 17.452 -0.2553 0.2123 -0.8643 219ILE HA62534 3.586 6.404 17.427 0.8405 1.2122 -1.1634 219ILE CB62535 3.799 6.388 17.425 0.1611 0.0206 -0.2734 219ILE HB62536 3.786 6.433 17.324 0.9882 1.4402 0.2170 219ILE CG262537 3.822 6.507 17.521 -0.2545 -0.2878 0.6833 219ILE HG2162538 3.919 6.551 17.490 0.0271 0.3735 2.3910 219ILE HG2262539 3.850 6.474 17.623 0.6345 0.4489 0.6981 219ILE HG2362540 3.743 6.585 17.515 1.8641 1.9340 -0.3940 219ILE CG162541 3.920 6.286 17.427 0.1696 0.5956 0.4348 219ILE HG1162542 3.883 6.189 17.386 2.9337 0.5030 -2.1798 219ILE HG1262543 3.937 6.267 17.535 1.1099 -2.0728 -0.1137 219ILE CD62544 4.035 6.343 17.352 0.2434 -0.4139 0.6926 219ILE HD162545 4.120 6.272 17.342 1.8923 1.7590 -2.1756 219ILE HD262546 4.068 6.437 17.401 1.6620 -1.0306 0.9742 219ILE HD362547 4.012 6.373 17.248 0.8704 -0.4737 0.5286 219ILE C62548 3.617 6.215 17.359 -0.5265 -0.3127 0.1906 219ILE O62549 3.594 6.232 17.238 -0.1117 -0.0802 0.2919 220ASN N62550 3.587 6.095 17.412 -0.5523 -0.7577 -0.7210 220ASN HN62551 3.606 6.083 17.509 0.2018 2.6371 -0.3323 220ASN CA62552 3.518 5.982 17.354 0.0780 -0.7315 0.5694 220ASN HA62553 3.481 6.011 17.256 -0.2019 2.5141 1.5473 220ASN CB62554 3.619 5.862 17.346 -1.4347 -0.3687 0.4084 220ASN HB162555 3.652 5.825 17.445 -1.0809 -2.3521 -0.4019 220ASN HB262556 3.709 5.904 17.296 -1.0128 -2.3446 -0.6161 220ASN CG62557 3.569 5.747 17.268 0.1767 0.5629 0.4387 220ASN OD162558 3.446 5.725 17.272 -0.2239 0.0562 0.5061 220ASN ND262559 3.655 5.676 17.198 0.2200 -0.3976 0.1300 220ASN HD2162560 3.622 5.588 17.165 -0.6631 0.0454 -0.1851 220ASN HD2262561 3.748 5.712 17.192 0.4185 -0.6953 1.1440 220ASN C62562 3.396 5.948 17.430 -0.3648 -0.2973 0.2423 220ASN O62563 3.414 5.881 17.534 0.6600 -1.0825 0.3164 221PRO N62564 3.275 5.975 17.379 0.5076 0.0782 0.1896 221PRO CD62565 3.259 6.096 17.284 -0.2279 -0.3148 -0.0463 221PRO HD162566 3.266 6.053 17.181 -1.3031 -2.7181 0.7980 221PRO HD262567 3.337 6.175 17.289 0.8419 -1.3234 -0.3172 221PRO CA62568 3.156 5.964 17.463 -0.2041 0.5770 -0.6889 221PRO HA62569 3.164 6.016 17.557 -0.8870 0.5292 -0.6004 221PRO CB62570 3.043 6.025 17.393 -0.6793 0.3800 -0.8552 221PRO HB162571 2.970 6.075 17.460 1.5117 2.5505 0.0700 221PRO HB262572 2.987 5.955 17.328 0.6771 -0.9927 -0.6002 221PRO CG62573 3.117 6.141 17.321 -0.0473 0.4738 0.1146 221PRO HG162574 3.061 6.177 17.231 0.9599 -0.0394 -0.7409 221PRO HG262575 3.111 6.223 17.395 -0.8772 0.1733 0.3921 221PRO C62576 3.116 5.825 17.498 -0.3028 0.1182 -0.3868 221PRO O62577 3.056 5.801 17.599 0.1044 0.7641 0.4435 222ALA N62578 3.167 5.729 17.412 0.3242 -0.6606 0.2046 222ALA HN62579 3.239 5.760 17.350 0.4595 -0.4422 0.4649 222ALA CA62580 3.144 5.589 17.437 -0.0240 0.2854 0.0678 222ALA HA62581 3.045 5.571 17.477 1.3453 -0.0577 3.7265 222ALA CB62582 3.165 5.525 17.303 -0.2923 -0.4501 -0.1272 222ALA HB162583 3.076 5.552 17.242 -2.0405 -2.5419 1.3260 222ALA HB262584 3.186 5.416 17.292 -2.5267 -1.2488 2.4174 222ALA HB362585 3.257 5.565 17.254 0.2913 -1.0701 0.4340 222ALA C62586 3.238 5.535 17.545 -0.2270 0.8497 0.0657 222ALA O62587 3.209 5.439 17.620 0.0827 -0.1332 0.3873 223ARG N62588 3.356 5.599 17.573 -0.2536 0.0129 0.3611 223ARG HN62589 3.378 5.678 17.516 -0.1941 -0.4156 -0.2183 223ARG CA62590 3.451 5.563 17.681 0.1152 -0.4035 -0.6631 223ARG HA62591 3.465 5.456 17.673 0.0757 -0.4442 -0.2530 223ARG CB62592 3.596 5.631 17.668 -0.3614 0.2990 -0.4389 223ARG HB162593 3.587 5.714 17.595 0.4013 -0.1088 -1.0110 223ARG HB262594 3.654 5.554 17.613 1.2707 0.6818 0.6923 223ARG CG62595 3.676 5.673 17.794 1.1662 -0.9595 -0.1549 223ARG HG162596 3.780 5.683 17.756 0.5304 3.6873 -1.3229 223ARG HG262597 3.685 5.598 17.876 2.6233 0.7063 1.3123 223ARG CD62598 3.643 5.814 17.841 -0.4156 -0.0942 -0.1414 223ARG HD162599 3.546 5.816 17.896 -0.2735 0.9012 0.0869 223ARG HD262600 3.634 5.884 17.755 -2.0661 -0.5864 -0.4212 223ARG NE62601 3.752 5.850 17.934 0.0147 0.3717 -0.0211 223ARG HE62602 3.803 5.930 17.903 -0.8076 0.3618 -1.4892 223ARG CZ62603 3.752 5.817 18.063 -0.3302 0.5215 0.6387 223ARG NH162604 3.679 5.728 18.122 0.4873 0.0207 0.4649 223ARG HH1162605 3.618 5.669 18.070 -1.6669 0.4935 2.3152 223ARG HH1262606 3.699 5.712 18.219 -0.9129 0.3584 0.8317 223ARG NH262607 3.829 5.884 18.142 -0.2285 1.1807 0.4736 223ARG HH2162608 3.885 5.949 18.090 1.6884 -1.2096 -0.6742 223ARG HH2262609 3.843 5.854 18.236 2.4035 -2.2510 -0.8012 223ARG C62610 3.395 5.578 17.821 -0.2823 -1.0665 -0.5580 223ARG O62611 3.411 5.492 17.908 0.4025 0.0157 -0.0762 224SER N62612 3.326 5.696 17.838 0.1605 0.3009 -0.0997 224SER HN62613 3.324 5.762 17.764 0.4647 0.5888 0.1495 224SER CA62614 3.264 5.754 17.957 0.0398 1.2549 -0.2102 224SER HA62615 3.325 5.723 18.041 -0.7679 -1.6029 -0.5782 224SER CB62616 3.227 5.899 17.953 -0.7623 -0.2773 0.4311 224SER HB162617 3.231 5.938 18.057 -0.2140 0.5008 0.1365 224SER HB262618 3.129 5.919 17.905 0.1901 -1.0148 -2.0053 224SER OG62619 3.329 5.976 17.887 -0.1224 -0.4249 0.1236 224SER HG162620 3.393 5.986 17.958 -1.1836 -1.0658 1.2148 224SER C62621 3.134 5.674 17.984 -0.9553 -0.1980 -0.2056 224SER O62622 3.100 5.640 18.096 0.4712 -0.2599 -0.3998 225PHE N62623 3.066 5.640 17.875 -0.1027 -0.0755 -0.3569 225PHE HN62624 3.089 5.688 17.790 -0.0616 1.5370 0.5369 225PHE CA62625 2.952 5.546 17.884 -0.1864 0.2289 0.5085 225PHE HA62626 2.902 5.574 17.976 -0.8981 0.2439 0.1275 225PHE CB62627 2.859 5.579 17.758 -0.1884 0.5318 0.1374 225PHE HB162628 2.926 5.564 17.671 -2.2063 -0.8027 -1.2688 225PHE HB262629 2.837 5.687 17.771 0.4230 0.5811 0.8430 225PHE CG62630 2.736 5.494 17.749 0.0744 -0.0135 -0.8861 225PHE CD162631 2.642 5.503 17.857 0.2027 0.4419 -0.4931 225PHE HD162632 2.679 5.572 17.932 2.8782 -0.1531 -1.1313 225PHE CE162633 2.527 5.428 17.857 0.1132 -0.7963 -0.1162 225PHE HE162634 2.471 5.435 17.950 -0.4015 -0.0536 -0.4716 225PHE CZ62635 2.490 5.348 17.757 -0.7263 -0.1701 0.5329 225PHE HZ62636 2.403 5.284 17.756 -2.2847 1.8249 1.3832 225PHE CD262637 2.701 5.408 17.641 0.2594 -0.2446 -0.7436 225PHE HD262638 2.775 5.388 17.565 -0.6290 -1.6739 -1.2736 225PHE CE262639 2.576 5.336 17.642 -0.7102 -0.3144 -0.6767 225PHE HE262640 2.550 5.262 17.568 1.3171 -1.0241 -0.7495 225PHE C62641 2.980 5.395 17.904 0.1411 0.1133 0.6627 225PHE O62642 2.917 5.339 17.995 0.0701 0.1263 0.0798 226GLY N62643 3.078 5.329 17.832 0.2355 -0.1940 -0.5369 226GLY HN62644 3.131 5.378 17.763 2.2125 1.3054 1.8672 226GLY CA62645 3.139 5.206 17.877 -0.2918 -0.6077 0.0341 226GLY HA162646 3.229 5.207 17.819 -0.9622 0.0399 -1.0266 226GLY HA262647 3.070 5.125 17.859 0.7911 -1.6003 0.2456 226GLY C62648 3.178 5.199 18.020 0.4765 -0.4660 0.6718 226GLY O62649 3.134 5.110 18.090 0.6338 0.8065 0.1722 227ALA N62650 3.258 5.299 18.069 0.0446 -0.7380 -0.7835 227ALA HN62651 3.285 5.374 18.009 -1.8800 -1.1319 -2.2401 227ALA CA62652 3.291 5.284 18.208 -0.2118 -0.6415 0.8309 227ALA HA62653 3.349 5.192 18.215 2.9722 0.9099 -2.1595 227ALA CB62654 3.380 5.405 18.228 -0.4328 0.3276 -0.9965 227ALA HB162655 3.420 5.410 18.331 0.1192 -1.8655 -1.0409 227ALA HB262656 3.322 5.500 18.223 1.1275 1.3662 -0.2134 227ALA HB362657 3.465 5.397 18.156 -0.2084 -0.1905 -0.6789 227ALA C62658 3.176 5.281 18.299 -0.2114 -0.2341 0.1932 227ALA O62659 3.175 5.199 18.389 -0.3425 -0.4115 0.2963 228ALA N62660 3.086 5.381 18.281 0.0148 -0.2643 -0.9022 228ALA HN62661 3.088 5.446 18.205 -0.0143 -0.5373 -1.1349 228ALA CA62662 2.966 5.393 18.366 0.3100 0.6661 0.0929 228ALA HA62663 3.006 5.415 18.464 1.3563 -0.4262 -0.0698 228ALA CB62664 2.884 5.518 18.323 0.3756 0.1425 -0.0991 228ALA HB162665 2.838 5.494 18.225 -2.8081 -3.6183 2.0287 228ALA HB262666 2.941 5.613 18.324 0.5821 0.0382 2.2908 228ALA HB362667 2.797 5.538 18.390 1.6299 1.0578 1.3198 228ALA C62668 2.863 5.277 18.372 0.0008 -0.3353 -0.2825 228ALA O62669 2.819 5.237 18.482 -0.6712 -0.4154 -0.0488 229VAL N62670 2.824 5.222 18.253 -0.5931 0.1564 0.3190 229VAL HN62671 2.849 5.270 18.169 0.5592 -0.6133 0.1962 229VAL CA62672 2.747 5.099 18.239 -0.1526 1.2128 0.0164 229VAL HA62673 2.650 5.126 18.278 0.4570 1.5105 1.3793 229VAL CB62674 2.737 5.055 18.087 -0.2742 0.2201 0.4955 229VAL HB62675 2.834 5.075 18.037 0.6648 -3.1455 0.7671 229VAL CG162676 2.698 4.905 18.060 0.0291 -0.4093 -0.8033 229VAL HG1162677 2.776 4.837 18.100 -0.5237 -0.4816 0.1733 229VAL HG1262678 2.680 4.880 17.953 -1.8587 0.1268 -0.6461 229VAL HG1362679 2.607 4.880 18.117 0.4692 -0.4899 -0.1279 229VAL CG262680 2.634 5.147 18.023 0.4894 -0.0234 0.1796 229VAL HG2162681 2.537 5.134 18.075 2.2010 -2.3846 3.1362 229VAL HG2262682 2.619 5.129 17.915 3.8407 0.6018 -0.5035 229VAL HG2362683 2.670 5.252 18.024 -2.3514 1.0589 -1.2849 229VAL C62684 2.817 4.978 18.321 -0.3562 -0.1668 -0.1631 229VAL O62685 2.751 4.916 18.407 -0.3244 0.7407 -0.0903 230ILE N62686 2.949 4.945 18.297 -0.2511 0.3123 -0.6686 230ILE HN62687 2.999 4.988 18.223 0.5050 1.2359 0.3468 230ILE CA62688 3.018 4.845 18.380 0.0555 0.5324 0.3215 230ILE HA62689 2.958 4.755 18.371 -1.1303 1.3456 -0.1776 230ILE CB62690 3.151 4.802 18.311 0.0634 0.2083 0.0562 230ILE HB62691 3.220 4.888 18.303 1.9589 -1.2790 -0.2701 230ILE CG262692 3.218 4.690 18.392 -0.4055 -0.4325 -0.0545 230ILE HG2162693 3.310 4.659 18.337 1.6003 1.0406 2.2414 230ILE HG2262694 3.155 4.598 18.394 3.3140 -3.2221 0.3330 230ILE HG2362695 3.253 4.729 18.490 2.8982 -0.9173 -0.8954 230ILE CG162696 3.131 4.758 18.163 -0.3808 0.2019 -0.5631 230ILE HG1162697 3.224 4.725 18.112 -1.2671 0.0904 -2.1691 230ILE HG1262698 3.091 4.846 18.107 -1.3439 0.3066 0.2705 230ILE CD62699 3.022 4.653 18.149 -0.5366 0.1734 0.1371 230ILE HD162700 3.044 4.558 18.203 -0.9183 -0.4633 -0.8166 230ILE HD262701 3.021 4.615 18.045 -0.5020 1.2046 -0.2519 230ILE HD362702 2.919 4.682 18.177 -0.3260 2.2418 -1.0837 230ILE C62703 3.040 4.864 18.531 -0.3927 -0.4061 0.2016 230ILE O62704 3.014 4.772 18.609 -0.0961 -0.2628 0.0942 231ILE N62705 3.077 4.981 18.583 -0.6828 0.1213 -0.1693 231ILE HN62706 3.111 5.052 18.521 1.8060 -0.6666 0.1591 231ILE CA62707 3.083 5.003 18.723 -0.5711 0.0262 -0.5323 231ILE HA62708 3.114 4.910 18.769 1.9376 0.4135 -1.2997 231ILE CB62709 3.186 5.122 18.761 0.0198 0.4802 0.7440 231ILE HB62710 3.283 5.113 18.708 -1.0079 1.6275 -1.4948 231ILE CG262711 3.123 5.253 18.717 0.5986 -0.4023 0.0639 231ILE HG2162712 3.052 5.290 18.794 -1.5511 -0.4850 -1.7829 231ILE HG2262713 3.072 5.241 18.619 -0.1685 0.2130 0.3797 231ILE HG2362714 3.204 5.327 18.696 0.6506 -0.9975 -2.0884 231ILE CG162715 3.214 5.124 18.909 0.3672 -0.2621 0.3559 231ILE HG1162716 3.121 5.104 18.966 1.2815 0.6409 2.2504 231ILE HG1262717 3.252 5.221 18.947 0.7717 1.0328 -3.0401 231ILE CD62718 3.312 5.006 18.952 -0.0216 -0.3547 -0.0329 231ILE HD162719 3.267 4.905 18.942 1.9785 -1.1111 -2.8631 231ILE HD262720 3.333 5.032 19.058 1.3825 0.5538 -0.5052 231ILE HD362721 3.405 5.016 18.891 -1.7170 0.1308 -2.7442 231ILE C62722 2.940 5.027 18.776 0.2722 -0.4550 -0.1089 231ILE O62723 2.916 4.991 18.894 0.0793 0.1427 -0.3033 232ASN N62724 2.843 5.073 18.690 0.3058 0.0509 -0.0467 232ASN HN62725 2.853 5.073 18.591 -0.0360 -1.0136 -0.0963 232ASN CA62726 2.707 5.102 18.739 0.5457 0.6149 0.5367 232ASN HA62727 2.671 5.175 18.669 1.2157 -0.2094 -0.6916 232ASN CB62728 2.612 4.984 18.738 0.1191 -0.5450 0.5071 232ASN HB162729 2.626 4.915 18.824 0.5872 1.0652 1.7771 232ASN HB262730 2.626 4.916 18.652 2.3612 0.5743 -0.1035 232ASN CG62731 2.470 5.033 18.738 0.3251 -0.1323 0.1051 232ASN OD162732 2.422 5.145 18.723 0.6131 -0.4020 0.3455 232ASN ND262733 2.386 4.939 18.782 0.1408 1.1854 0.0927 232ASN HD2162734 2.289 4.960 18.795 -0.2071 -0.8169 1.2050 232ASN HD2262735 2.421 4.854 18.822 -2.5005 -0.8886 -1.6359 232ASN C62736 2.705 5.174 18.881 0.3000 -0.3477 -0.2110 232ASN O62737 2.678 5.111 18.983 -0.1888 0.7815 0.5743 233ASP N62738 2.742 5.305 18.888 0.2349 0.1420 -0.3789 233ASP HN62739 2.752 5.362 18.807 0.9027 1.1645 0.3955 233ASP CA62740 2.752 5.367 19.019 -0.1387 0.0297 -0.6894 233ASP HA62741 2.680 5.326 19.088 0.4043 -0.3552 -0.3462 233ASP CB62742 2.891 5.351 19.080 1.3513 -0.0722 0.3122 233ASP HB162743 2.969 5.415 19.035 2.2957 -2.0516 -1.0254 233ASP HB262744 2.920 5.244 19.067 2.8376 0.4104 -0.5000 233ASP CG62745 2.885 5.374 19.227 0.1835 -0.1310 -1.3542 233ASP OD162746 2.991 5.406 19.282 -0.3976 0.2272 -0.4521 233ASP OD262747 2.778 5.352 19.293 -0.3126 0.2065 -0.4163 233ASP C62748 2.714 5.513 19.004 1.0569 -0.6463 0.2856 233ASP O62749 2.722 5.574 18.899 0.3278 -0.4817 0.4814 234LYS N62750 2.650 5.568 19.112 0.1431 -0.3861 0.4876 234LYS HN62751 2.632 5.520 19.197 -0.4127 0.9469 1.1508 234LYS CA62752 2.588 5.702 19.110 -0.0860 -0.1482 -0.4849 234LYS HA62753 2.512 5.689 19.035 -0.9558 0.4106 0.2912 234LYS CB62754 2.519 5.732 19.239 0.3929 -0.0785 0.4134 234LYS HB162755 2.590 5.718 19.323 1.7283 -0.0669 -0.6803 234LYS HB262756 2.434 5.660 19.247 0.2821 0.0270 0.1650 234LYS CG62757 2.449 5.866 19.256 -0.2793 -0.0869 0.0836 234LYS HG162758 2.403 5.905 19.163 1.1728 2.2594 0.2679 234LYS HG262759 2.520 5.946 19.286 1.0412 -0.6996 -1.2677 234LYS CD62760 2.334 5.856 19.363 0.1928 0.2279 0.0817 234LYS HD162761 2.364 5.847 19.469 -2.9359 -0.6160 1.0017 234LYS HD262762 2.281 5.761 19.343 -0.1375 0.3376 0.4353 234LYS CE62763 2.235 5.978 19.357 -0.4201 0.4047 -0.1819 234LYS HE162764 2.177 5.968 19.451 -0.2679 0.1066 -0.1162 234LYS HE262765 2.163 5.980 19.273 -0.8604 0.2430 0.1913 234LYS NZ62766 2.308 6.107 19.361 0.0348 -0.1888 -0.3541 234LYS HZ162767 2.382 6.103 19.434 -0.6106 -0.2435 0.3121 234LYS HZ262768 2.252 6.193 19.378 0.8596 0.7115 -1.9807 234LYS HZ362769 2.351 6.120 19.268 -1.7828 -2.8764 -1.7118 234LYS C62770 2.664 5.823 19.074 0.1808 -0.0178 0.6370 234LYS O62771 2.614 5.897 18.988 0.7333 0.0932 0.5531 235LYS N62772 2.779 5.857 19.127 -0.2369 0.0452 0.5407 235LYS HN62773 2.821 5.800 19.197 -1.7625 -0.6182 0.9722 235LYS CA62774 2.849 5.976 19.082 0.6002 0.0747 -0.5399 235LYS HA62775 2.783 6.059 19.100 -0.8156 -1.1398 0.1288 235LYS CB62776 2.960 6.007 19.186 0.0564 0.5254 0.0570 235LYS HB162777 3.015 5.911 19.195 -0.5750 0.1788 0.3775 235LYS HB262778 2.909 6.013 19.285 -1.1950 0.8001 -0.5812 235LYS CG62779 3.062 6.112 19.149 -0.5035 -1.1249 0.2672 235LYS HG162780 3.118 6.087 19.056 1.2017 -2.8016 1.6632 235LYS HG262781 3.140 6.106 19.227 -2.2021 -2.4094 1.9660 235LYS CD62782 3.001 6.253 19.135 0.0070 -0.2825 -0.1678 235LYS HD162783 2.920 6.266 19.210 1.2692 0.9870 1.0262 235LYS HD262784 2.957 6.262 19.033 -1.2897 0.9153 0.4599 235LYS CE62785 3.100 6.364 19.158 -0.0698 0.0941 -0.5352 235LYS HE162786 3.194 6.358 19.100 0.7901 1.7700 0.5972 235LYS HE262787 3.111 6.360 19.269 -1.6395 -1.3066 -0.3854 235LYS NZ62788 3.034 6.486 19.124 -0.6018 -0.1018 0.0128 235LYS HZ162789 3.084 6.571 19.155 0.2905 -0.4163 -0.5133 235LYS HZ262790 2.932 6.487 19.146 -0.5117 -0.3841 0.4426 235LYS HZ362791 3.034 6.491 19.020 -0.1877 -2.9501 -0.2227 235LYS C62792 2.884 5.993 18.933 0.6144 0.1634 -0.1145 235LYS O62793 2.858 6.091 18.860 0.2536 -0.1485 0.5658 236ALA N62794 2.928 5.886 18.870 0.1443 -0.4581 -0.6487 236ALA HN62795 2.964 5.808 18.920 2.2239 -0.1494 -1.5468 236ALA CA62796 2.947 5.869 18.726 0.8371 -0.1797 0.1482 236ALA HA62797 3.003 5.954 18.690 -1.0732 1.7678 1.5123 236ALA CB62798 3.022 5.735 18.701 -0.6388 0.6451 -0.2561 236ALA HB162799 3.122 5.729 18.750 -0.5600 -1.0544 -0.5439 236ALA HB262800 3.047 5.712 18.595 0.9513 1.1140 -0.0125 236ALA HB362801 2.956 5.649 18.728 2.5783 -2.2621 -0.8326 236ALA C62802 2.812 5.869 18.647 -0.2385 0.1459 -0.0405 236ALA O62803 2.823 5.878 18.528 -0.3662 0.5088 0.5062 237TRP N62804 2.690 5.863 18.708 -0.0661 0.5429 0.4593 237TRP HN62805 2.697 5.835 18.804 0.8766 -1.1952 -0.0667 237TRP CA62806 2.564 5.892 18.640 1.1360 -0.3307 -0.0792 237TRP HA62807 2.579 5.870 18.536 3.3921 0.8299 -0.0418 237TRP CB62808 2.444 5.796 18.684 0.2203 -0.8515 0.7190 237TRP HB162809 2.353 5.827 18.628 0.3669 -0.3749 0.7389 237TRP HB262810 2.424 5.810 18.792 3.3035 0.0836 1.2615 237TRP CG62811 2.464 5.651 18.657 -0.4660 0.0730 -0.3896 237TRP CD162812 2.463 5.552 18.746 0.6496 0.9285 0.3360 237TRP HD162813 2.453 5.567 18.853 -1.1191 0.0185 0.3295 237TRP NE162814 2.474 5.431 18.683 -0.0466 -0.1608 0.5499 237TRP HE162815 2.453 5.341 18.713 -0.5122 0.1201 1.1104 237TRP CE262816 2.497 5.450 18.557 0.1774 0.4074 -0.3775 237TRP CD262817 2.498 5.590 18.529 0.2688 0.2515 0.1608 237TRP CE362818 2.520 5.638 18.400 -0.7234 0.6170 -0.4287 237TRP HE362819 2.528 5.740 18.364 -0.9827 0.1798 -1.7636 237TRP CZ362820 2.533 5.550 18.296 0.0668 0.0029 0.9768 237TRP HZ362821 2.558 5.584 18.197 0.9568 -1.0315 0.8230 237TRP CZ262822 2.516 5.356 18.453 0.3629 0.2609 -0.4050 237TRP HZ262823 2.521 5.251 18.474 0.3950 0.0220 -1.5339 237TRP CH262824 2.528 5.410 18.322 0.3768 0.1676 -0.3704 237TRP HH262825 2.551 5.339 18.244 1.5918 0.0215 0.1115 237TRP C62826 2.514 6.034 18.660 0.0576 0.0914 -0.2139 237TRP O62827 2.462 6.100 18.567 -0.6707 -0.0970 -0.0141 238ASP N62828 2.543 6.083 18.778 0.3499 0.4873 0.1324 238ASP HN62829 2.582 6.027 18.850 1.5637 -0.1460 -0.9875 238ASP CA62830 2.523 6.222 18.818 0.1816 -0.2558 0.0686 238ASP HA62831 2.419 6.246 18.805 0.4818 0.1702 -1.8185 238ASP CB62832 2.574 6.239 18.963 0.3292 -0.4835 -0.5591 238ASP HB162833 2.599 6.344 18.991 2.5028 -1.3607 1.1146 238ASP HB262834 2.671 6.187 18.978 -0.3598 -1.7436 -0.4018 238ASP CG62835 2.476 6.188 19.064 -0.4610 -0.4475 -0.1562 238ASP OD162836 2.361 6.146 19.034 0.5223 0.1325 0.0239 238ASP OD262837 2.519 6.189 19.184 0.0025 -0.7598 0.5093 238ASP C62838 2.592 6.329 18.729 0.2582 0.8594 -0.3669 238ASP O62839 2.533 6.429 18.695 -0.1966 -0.3967 0.0771 239ASP N62840 2.722 6.309 18.701 0.2365 -0.7397 -0.1095 239ASP HN62841 2.761 6.231 18.748 1.3404 -0.4898 -0.5821 239ASP CA62842 2.792 6.401 18.617 -0.6293 -0.8616 -0.3525 239ASP HA62843 2.739 6.495 18.613 -0.8053 -0.8634 1.4139 239ASP CB62844 2.931 6.417 18.678 0.2317 -0.4067 0.6459 239ASP HB162845 2.993 6.481 18.611 -1.6427 -0.8763 -1.6552 239ASP HB262846 2.985 6.321 18.692 -1.7801 -1.6788 0.0021 239ASP CG62847 2.945 6.493 18.804 -0.1643 0.5218 -0.2802 239ASP OD162848 2.848 6.557 18.850 -0.5395 -0.0050 -0.2206 239ASP OD262849 3.058 6.497 18.860 -0.2997 0.2057 -0.2347 239ASP C62850 2.811 6.351 18.479 0.2189 0.6233 0.7369 239ASP O62851 2.892 6.403 18.401 0.3572 0.3075 1.2271 240HSD N62852 2.734 6.243 18.437 -0.2680 -0.7541 -0.6049 240HSD HN62853 2.662 6.221 18.503 0.2191 0.0059 0.2111 240HSD CA62854 2.743 6.173 18.309 0.7932 0.5747 0.0677 240HSD HA62855 2.839 6.126 18.291 0.4628 -0.1838 0.2585 240HSD CB62856 2.636 6.065 18.309 0.2818 0.1016 0.1665 240HSD HB162857 2.530 6.098 18.301 0.3799 0.9194 1.7691 240HSD HB262858 2.652 6.019 18.409 1.7510 0.3059 0.0507 240HSD ND162859 2.777 5.873 18.247 0.3109 -0.0883 0.0123 240HSD HD162860 2.821 5.861 18.336 0.6355 2.4422 0.2445 240HSD CG62861 2.666 5.949 18.220 -0.2346 -0.0280 -0.5237 240HSD CE162862 2.785 5.788 18.138 0.6615 0.1647 0.5550 240HSD HE162863 2.857 5.709 18.120 -1.2325 -1.7679 0.9526 240HSD NE262864 2.681 5.802 18.058 -0.3748 0.2947 0.4529 240HSD CD262865 2.607 5.902 18.106 0.2483 -0.0482 0.4422 240HSD HD262866 2.514 5.938 18.065 -0.7887 -2.6380 0.3597 240HSD C62867 2.722 6.257 18.188 0.3712 -0.2933 -0.2693 240HSD O62868 2.791 6.238 18.093 0.0703 -0.3331 -0.4585 241TRP N62869 2.625 6.349 18.188 0.0106 -0.7310 -0.2077 241TRP HN62870 2.562 6.359 18.264 -0.5062 -1.6412 -0.5082 241TRP CA62871 2.591 6.439 18.079 0.0986 -0.5594 -0.1477 241TRP HA62872 2.558 6.373 18.001 -1.0701 -0.1959 0.0179 241TRP CB62873 2.474 6.533 18.127 0.1724 0.4768 0.4657 241TRP HB162874 2.399 6.462 18.168 2.4916 -1.1584 2.1181 241TRP HB262875 2.426 6.586 18.042 -0.6327 -0.1647 0.5136 241TRP CG62876 2.508 6.641 18.227 0.3033 0.4547 0.0777 241TRP CD162877 2.515 6.624 18.365 0.5302 -0.7641 0.2646 241TRP HD162878 2.476 6.538 18.418 0.4471 -1.0610 -0.2681 241TRP NE162879 2.559 6.741 18.425 -0.3473 -0.3527 -0.2646 241TRP HE162880 2.594 6.754 18.515 1.1738 -0.4770 -0.7950 241TRP CE262881 2.574 6.835 18.331 -0.1807 -0.5669 0.4641 241TRP CD262882 2.552 6.775 18.203 -0.4533 0.4383 -0.6203 241TRP CE362883 2.571 6.845 18.084 -0.1647 -0.6129 -0.3896 241TRP HE362884 2.562 6.786 17.994 -0.8081 -0.6618 -0.2917 241TRP CZ362885 2.613 6.977 18.092 -0.4620 -0.2358 -0.3750 241TRP HZ362886 2.619 7.039 18.004 -2.2717 0.9905 0.3120 241TRP CZ262887 2.629 6.960 18.344 -0.8040 -0.4951 0.6160 241TRP HZ262888 2.659 7.000 18.440 1.4300 -1.5978 0.4341 241TRP CH262889 2.643 7.033 18.219 0.3410 -0.2771 -0.2481 241TRP HH262890 2.688 7.130 18.206 -1.4113 0.4324 -1.2215 241TRP C62891 2.702 6.526 18.010 -0.4787 -0.0238 -0.6008 241TRP O62892 2.709 6.546 17.888 0.6712 -0.1224 0.0478 242ILE N62893 2.802 6.565 18.088 -0.3805 -0.2748 0.0364 242ILE HN62894 2.795 6.551 18.187 -0.2869 1.9977 0.4011 242ILE CA62895 2.914 6.646 18.057 -0.2319 -1.4935 -1.1492 242ILE HA62896 2.875 6.739 18.018 -2.2924 -2.1384 -0.7348 242ILE CB62897 2.991 6.693 18.175 0.1459 -1.1442 -0.6214 242ILE HB62898 3.024 6.607 18.237 0.6403 -0.5050 0.0295 242ILE CG262899 3.116 6.779 18.145 0.4122 -0.3394 0.2160 242ILE HG2162900 3.202 6.714 18.117 1.0942 1.0373 -1.0208 242ILE HG2262901 3.142 6.847 18.229 2.2498 -1.4680 0.6141 242ILE HG2362902 3.092 6.846 18.059 -1.6880 -0.2576 0.8198 242ILE CG162903 2.902 6.783 18.264 -0.7108 -0.3200 -0.0002 242ILE HG1162904 2.796 6.763 18.238 -1.0122 -0.0241 0.9765 242ILE HG1262905 2.912 6.889 18.232 -1.0959 -0.1193 0.5298 242ILE CD62906 2.933 6.767 18.413 0.2258 0.0136 -0.2512 242ILE HD162907 2.955 6.660 18.430 -0.1040 0.1092 0.8303 242ILE HD262908 2.846 6.794 18.476 0.7180 0.4540 0.2506 242ILE HD362909 3.017 6.836 18.434 -0.8675 1.3561 -0.1236 242ILE C62910 3.013 6.598 17.952 0.3160 0.1454 0.0918 242ILE O62911 3.048 6.668 17.855 0.1918 -0.1877 0.8021 243PHE N62912 3.028 6.459 17.953 0.1168 -0.0201 0.3844 243PHE HN62913 2.979 6.412 18.027 0.3071 0.4973 0.8471 243PHE CA62914 3.119 6.386 17.870 0.1568 -0.0235 0.2638 243PHE HA62915 3.189 6.454 17.824 -0.0884 -0.1315 -0.2704 243PHE CB62916 3.190 6.268 17.948 0.2290 -0.1457 -0.3163 243PHE HB162917 3.283 6.227 17.903 0.2140 -1.1426 0.5229 243PHE HB262918 3.121 6.181 17.950 -0.1386 0.1493 0.8389 243PHE CG62919 3.220 6.305 18.096 -1.2235 0.8216 0.4936 243PHE CD162920 3.305 6.422 18.122 0.4582 1.0481 -0.3827 243PHE HD162921 3.355 6.478 18.044 -0.6568 1.2752 -0.9550 243PHE CE162922 3.318 6.467 18.248 -0.4320 0.4842 0.4421 243PHE HE162923 3.373 6.559 18.262 1.5732 -0.5683 -0.0972 243PHE CZ62924 3.262 6.407 18.355 0.1972 -0.1234 -0.1328 243PHE HZ62925 3.276 6.451 18.453 -0.6899 -0.7487 0.2936 243PHE CD262926 3.156 6.243 18.203 -0.2730 -0.4463 0.1575 243PHE HD262927 3.094 6.154 18.202 0.2656 -0.9754 3.0035 243PHE CE262928 3.173 6.296 18.332 -0.3461 0.2560 -0.6199 243PHE HE262929 3.125 6.253 18.418 1.6181 2.0878 1.5419 243PHE C62930 3.031 6.330 17.754 -0.2614 -0.1236 0.3585 243PHE O62931 3.076 6.237 17.686 0.2796 -0.6630 0.2946 244TRP N62932 2.909 6.392 17.737 -0.1774 -0.2584 0.4883 244TRP HN62933 2.876 6.446 17.814 -0.6428 0.0619 0.0711 244TRP CA62934 2.823 6.366 17.619 -0.3697 -0.6668 -0.4820 244TRP HA62935 2.879 6.311 17.545 -1.4185 0.3610 -2.1145 244TRP CB62936 2.687 6.304 17.657 0.3100 -0.6685 -0.7532 244TRP HB162937 2.609 6.314 17.578 -0.6981 -1.6601 0.0699 244TRP HB262938 2.664 6.357 17.752 1.8243 -0.8732 -0.2435 244TRP CG62939 2.702 6.157 17.685 -0.0319 0.2443 -0.3728 244TRP CD162940 2.690 6.089 17.807 -0.2577 0.3895 -0.4462 244TRP HD162941 2.695 6.134 17.906 2.6091 0.1991 -0.4230 244TRP NE162942 2.686 5.954 17.774 0.3020 -0.5450 -0.5974 244TRP HE162943 2.677 5.888 17.845 -0.3534 -1.1863 -1.2565 244TRP CE262944 2.697 5.936 17.633 0.8574 0.3155 -0.4799 244TRP CD262945 2.709 6.062 17.578 -0.2507 -0.0196 0.1405 244TRP CE362946 2.701 6.071 17.438 -1.1033 0.2592 0.3593 244TRP HE362947 2.693 6.167 17.390 0.1883 -0.1174 -0.6813 244TRP CZ362948 2.696 5.955 17.359 -0.7080 0.2702 0.8949 244TRP HZ362949 2.703 5.976 17.253 -0.3748 1.3417 1.1140 244TRP CZ262950 2.683 5.822 17.551 -0.0266 0.2572 0.3375 244TRP HZ262951 2.681 5.724 17.597 -2.3518 0.3949 0.6685 244TRP CH262952 2.676 5.832 17.414 0.0949 -0.2611 0.9780 244TRP HH262953 2.673 5.746 17.348 -0.9429 0.6271 -0.1918 244TRP C62954 2.798 6.501 17.551 0.3043 -0.3680 -0.0577 244TRP O62955 2.829 6.516 17.434 0.1907 0.4861 0.0923 245VAL N62956 2.749 6.605 17.617 0.2042 0.6419 0.2830 245VAL HN62957 2.720 6.600 17.712 1.5386 -0.8694 0.6487 245VAL CA62958 2.735 6.730 17.544 0.0520 -0.4997 0.0767 245VAL HA62959 2.684 6.725 17.448 -0.8197 1.1179 0.4203 245VAL CB62960 2.659 6.836 17.617 0.0077 -0.2877 -1.0581 245VAL HB62961 2.560 6.786 17.622 0.7393 -2.1133 -3.1801 245VAL CG162962 2.718 6.878 17.750 -0.2939 0.0994 0.5851 245VAL HG1162963 2.817 6.924 17.733 -0.9332 1.9421 1.6045 245VAL HG1262964 2.748 6.788 17.807 1.0742 0.2888 0.1991 245VAL HG1362965 2.650 6.926 17.824 1.6172 -2.3119 4.2211 245VAL CG262966 2.639 6.969 17.530 -0.1245 0.0164 0.4821 245VAL HG2162967 2.547 7.008 17.578 1.2774 0.0836 3.3466 245VAL HG2262968 2.628 6.943 17.422 -1.3233 3.1791 -0.2622 245VAL HG2362969 2.723 7.041 17.540 -2.8702 3.5866 -0.2107 245VAL C62970 2.869 6.794 17.510 -0.1772 -0.6483 0.6606 245VAL O62971 2.889 6.822 17.395 -0.3019 -0.5538 0.0290 246GLY N62972 2.971 6.804 17.604 -0.4492 -0.5671 0.5247 246GLY HN62973 2.962 6.758 17.692 -1.0069 -1.4017 0.0474 246GLY CA62974 3.098 6.867 17.574 -0.6600 -0.1501 0.2502 246GLY HA162975 3.158 6.845 17.661 2.1542 0.6990 -1.3272 246GLY HA262976 3.077 6.970 17.547 -0.5152 -0.5082 -1.3180 246GLY C62977 3.176 6.818 17.451 0.1110 -0.0547 -0.1216 246GLY O62978 3.222 6.903 17.377 0.1284 0.3994 0.2212 247PRO N62979 3.195 6.684 17.429 -0.4234 -0.1179 -0.4150 247PRO CD62980 3.187 6.589 17.538 -1.1254 0.1205 0.2009 247PRO HD162981 3.082 6.552 17.535 -1.3495 0.7037 0.7364 247PRO HD262982 3.214 6.628 17.638 3.2729 -0.2274 -0.6587 247PRO CA62983 3.268 6.634 17.314 -0.9403 -0.2033 0.4446 247PRO HA62984 3.364 6.683 17.318 -1.1159 0.0662 1.5364 247PRO CB62985 3.278 6.483 17.344 -0.1262 0.4567 0.5338 247PRO HB162986 3.368 6.435 17.298 -1.2455 -0.8266 -0.3824 247PRO HB262987 3.190 6.427 17.306 0.9307 0.6732 -2.5717 247PRO CG62988 3.288 6.481 17.495 -0.3606 -0.3658 -0.2196 247PRO HG162989 3.263 6.380 17.533 0.3025 -0.4463 0.0157 247PRO HG262990 3.387 6.517 17.530 -0.4980 1.3643 -1.4354 247PRO C62991 3.198 6.657 17.180 -0.5932 -0.4228 -0.0877 247PRO O62992 3.264 6.714 17.088 0.7132 0.5527 -0.2830 248PHE N62993 3.070 6.633 17.174 0.4954 -0.4511 -0.3061 248PHE HN62994 3.019 6.616 17.258 1.9420 -0.1779 0.6647 248PHE CA62995 2.992 6.663 17.059 -0.2020 0.2176 0.5588 248PHE HA62996 3.036 6.608 16.977 0.2893 -1.7014 2.0255 248PHE CB62997 2.851 6.613 17.086 0.6767 -0.0060 0.3927 248PHE HB162998 2.773 6.676 17.037 -0.4176 -2.2095 -0.8531 248PHE HB262999 2.844 6.609 17.196 2.7960 0.8111 0.6042 248PHE CG63000 2.839 6.471 17.047 0.3820 -0.7513 -0.5824 248PHE CD163001 2.784 6.444 16.921 -0.1415 1.1652 -1.0065 248PHE HD163002 2.758 6.526 16.855 -2.7648 1.0540 -0.2570 248PHE CE163003 2.763 6.307 16.887 -0.4465 -0.2024 0.2216 248PHE HE163004 2.727 6.281 16.788 -1.1011 -2.8791 1.0898 248PHE CZ63005 2.784 6.207 16.978 0.0429 -0.2255 -0.4579 248PHE HZ63006 2.774 6.104 16.948 1.2907 0.1057 -2.1437 248PHE CD263007 2.860 6.370 17.140 0.2874 0.3580 0.5394 248PHE HD263008 2.902 6.391 17.237 0.4041 -0.5696 0.6995 248PHE CE263009 2.840 6.233 17.102 0.2039 -0.0745 0.2772 248PHE HE263010 2.857 6.156 17.176 2.0407 0.8126 0.8165 248PHE C63011 3.003 6.812 17.022 0.7571 -0.1383 0.1096 248PHE O63012 3.028 6.854 16.911 -0.1102 -0.5084 0.3966 249VAL N63013 2.991 6.908 17.125 -0.6925 0.2704 0.1997 249VAL HN63014 2.950 6.878 17.211 1.0697 -0.3532 0.8620 249VAL CA63015 3.001 7.053 17.110 -0.2243 -0.0682 -0.7980 249VAL HA63016 2.931 7.096 17.039 -1.5208 -0.4813 0.2042 249VAL CB63017 2.984 7.128 17.242 0.2969 -0.2183 -0.1769 249VAL HB63018 3.047 7.086 17.323 -0.8136 -0.7621 0.4319 249VAL CG163019 3.001 7.282 17.215 0.0571 0.1396 0.1233 249VAL HG1163020 2.957 7.304 17.115 2.1179 0.5606 -0.7387 249VAL HG1263021 3.108 7.309 17.201 -0.1112 0.4462 -0.6530 249VAL HG1363022 2.960 7.347 17.295 2.0995 1.8692 -0.1324 249VAL CG263023 2.832 7.113 17.283 -0.7328 -0.2700 0.1436 249VAL HG2163024 2.821 7.159 17.383 -0.6758 -0.5319 0.2710 249VAL HG2263025 2.786 7.013 17.291 0.7680 -1.1153 -1.1413 249VAL HG2363026 2.767 7.171 17.215 -2.8864 -3.6860 -0.9587 249VAL C63027 3.142 7.089 17.061 -0.1074 0.2126 -0.1577 249VAL O63028 3.168 7.165 16.969 0.0950 0.2263 -0.0269 250GLY N63029 3.248 7.024 17.117 0.1818 -0.7718 -0.6543 250GLY HN63030 3.226 6.961 17.192 -1.8918 1.9618 1.2551 250GLY CA63031 3.389 7.043 17.075 -0.6065 0.2786 -0.5934 250GLY HA163032 3.444 6.981 17.144 -1.3709 0.2049 -0.0396 250GLY HA263033 3.412 7.147 17.089 -0.4996 0.1679 0.0846 250GLY C63034 3.413 6.996 16.932 -0.7133 0.1250 0.0970 250GLY O63035 3.471 7.070 16.844 0.1855 0.4337 -0.5088 251ALA N63036 3.362 6.879 16.893 0.0678 0.2683 -0.4395 251ALA HN63037 3.333 6.807 16.956 1.7408 -0.5016 -0.5071 251ALA CA63038 3.366 6.836 16.760 -0.0995 0.3544 0.6928 251ALA HA63039 3.470 6.824 16.733 -0.7019 0.9833 -2.2961 251ALA CB63040 3.295 6.699 16.745 -0.1633 0.2684 -0.2888 251ALA HB163041 3.314 6.652 16.646 -1.0081 -0.3138 -0.1856 251ALA HB263042 3.185 6.709 16.753 0.0087 1.5986 0.5928 251ALA HB363043 3.327 6.629 16.825 2.2755 -0.7653 -2.0238 251ALA C63044 3.303 6.929 16.658 0.1533 0.2355 -0.7364 251ALA O63045 3.341 6.948 16.544 0.0787 0.2263 0.4893 252LEU N63046 3.182 6.986 16.694 -0.1495 -0.5781 0.0773 252LEU HN63047 3.136 6.970 16.781 -0.5812 1.7492 0.3390 252LEU CA63048 3.097 7.080 16.623 0.2552 -1.0575 0.3738 252LEU HA63049 3.059 7.041 16.529 1.1878 1.0251 -0.9319 252LEU CB63050 2.964 7.098 16.701 0.4305 -0.3513 0.6886 252LEU HB163051 2.979 7.143 16.801 -1.6161 0.4152 0.7036 252LEU HB263052 2.909 7.002 16.718 -2.1545 0.4257 -2.3406 252LEU CG63053 2.855 7.201 16.644 0.0854 0.1943 -0.2180 252LEU HG63054 2.897 7.304 16.642 1.1232 -0.1922 0.4633 252LEU CD163055 2.805 7.157 16.502 -0.8359 -0.1288 -0.5922 252LEU HD1163056 2.730 7.076 16.514 -0.5707 -0.0769 1.8592 252LEU HD1263057 2.879 7.124 16.426 -0.2529 0.6803 -0.3926 252LEU HD1363058 2.742 7.239 16.460 -0.9065 -0.5159 -1.2594 252LEU CD263059 2.735 7.194 16.739 0.1663 0.1612 0.5904 252LEU HD2163060 2.702 7.089 16.726 -1.3267 0.5299 1.2530 252LEU HD2263061 2.651 7.262 16.717 -0.0503 0.1337 1.2880 252LEU HD2363062 2.760 7.215 16.846 -2.1682 1.3095 0.9746 252LEU C63063 3.159 7.212 16.599 0.1784 -0.3156 -0.0144 252LEU O63064 3.158 7.267 16.486 -0.8041 -0.3048 0.0857 253ALA N63065 3.226 7.265 16.704 -0.4542 -0.1793 0.0828 253ALA HN63066 3.221 7.212 16.788 -0.1872 -1.5838 -0.7657 253ALA CA63067 3.290 7.396 16.688 0.2643 -0.2983 -0.0927 253ALA HA63068 3.217 7.467 16.652 -0.7292 -1.7979 -1.1660 253ALA CB63069 3.336 7.447 16.830 -0.0921 -0.8502 -0.1094 253ALA HB163070 3.373 7.551 16.812 0.5235 -0.2282 3.7755 253ALA HB263071 3.416 7.386 16.876 -0.3335 0.6898 2.5621 253ALA HB363072 3.245 7.443 16.894 -0.6262 -0.2882 -0.8108 253ALA C63073 3.411 7.388 16.597 0.1825 0.8050 -1.0649 253ALA O63074 3.437 7.473 16.513 -0.6777 -0.3903 0.0103 254ALA N63075 3.479 7.274 16.614 -0.2190 -0.3358 -0.1212 254ALA HN63076 3.462 7.210 16.689 3.0114 0.2131 1.2237 254ALA CA63077 3.594 7.229 16.535 0.9503 -0.5141 0.2455 254ALA HA63078 3.666 7.308 16.552 0.0324 -0.2509 3.6492 254ALA CB63079 3.661 7.104 16.584 -0.4949 0.1939 0.7395 254ALA HB163080 3.735 7.065 16.510 0.5309 2.0213 0.7335 254ALA HB263081 3.585 7.025 16.599 0.8043 -1.2787 -0.0980 254ALA HB363082 3.699 7.133 16.684 -0.4213 2.4721 0.1085 254ALA C63083 3.559 7.215 16.392 -0.1579 0.0020 0.5980 254ALA O63084 3.637 7.264 16.315 -0.7544 0.5151 -0.1928 255ALA N63085 3.446 7.155 16.356 -0.5406 0.8800 -0.1434 255ALA HN63086 3.401 7.103 16.429 0.8532 -1.0471 -0.5624 255ALA CA63087 3.386 7.144 16.222 -0.1317 -0.0786 0.0613 255ALA HA63088 3.456 7.083 16.166 -0.6083 -2.6492 2.0770 255ALA CB63089 3.254 7.066 16.231 0.3673 0.1366 -0.4257 255ALA HB163090 3.267 6.971 16.288 -2.0836 -0.2211 -0.3370 255ALA HB263091 3.211 7.039 16.132 -0.1505 -1.4802 0.1957 255ALA HB363092 3.173 7.127 16.278 -0.8036 0.5191 -2.7818 255ALA C63093 3.355 7.279 16.150 0.1905 -0.1017 -0.3976 255ALA O63094 3.383 7.295 16.031 0.1926 0.3675 -0.1501 256ALA N63095 3.299 7.383 16.225 -0.0879 0.6935 1.0062 256ALA HN63096 3.269 7.355 16.316 0.5998 0.1778 1.0764 256ALA CA63097 3.275 7.509 16.167 0.3488 -0.2240 -0.1022 256ALA HA63098 3.218 7.501 16.076 -0.9793 1.0451 0.5740 256ALA CB63099 3.180 7.584 16.268 -0.0334 -0.5314 0.0208 256ALA HB163100 3.119 7.661 16.216 -0.5196 -0.5511 0.5491 256ALA HB263101 3.238 7.629 16.351 -2.1529 0.7890 0.8660 256ALA HB363102 3.105 7.514 16.313 0.6736 -1.3013 0.0179 256ALA C63103 3.401 7.587 16.133 0.1144 0.0160 -0.6849 256ALA O63104 3.412 7.642 16.024 0.1124 0.3357 -0.6083 257TYR N63105 3.496 7.592 16.233 0.4496 0.3648 0.4607 257TYR HN63106 3.480 7.550 16.322 2.4573 0.2134 0.7895 257TYR CA63107 3.618 7.664 16.223 -0.0869 -0.1031 -0.5891 257TYR HA63108 3.599 7.770 16.208 -0.2063 -0.2805 -1.7737 257TYR CB63109 3.703 7.665 16.356 -1.2494 0.3039 -0.1908 257TYR HB163110 3.694 7.567 16.408 0.4479 1.2483 2.0431 257TYR HB263111 3.657 7.751 16.409 -0.9757 -0.4771 1.3811 257TYR CG63112 3.843 7.692 16.347 -0.5244 0.3308 -0.0848 257TYR CD163113 3.888 7.827 16.311 -1.0596 0.1686 0.3225 257TYR HD163114 3.822 7.910 16.291 -2.5320 -0.8847 0.6426 257TYR CE163115 4.029 7.853 16.315 0.1355 0.2514 0.9355 257TYR HE163116 4.057 7.950 16.276 -2.1678 0.0265 -1.5760 257TYR CZ63117 4.127 7.755 16.341 0.9609 -0.3594 0.1231 257TYR OH63118 4.260 7.782 16.315 -0.0637 -0.0893 -0.0109 257TYR HH63119 4.306 7.698 16.323 -1.6058 -0.7924 3.1437 257TYR CD263120 3.949 7.596 16.382 0.5065 -1.6447 -0.2596 257TYR HD263121 3.911 7.497 16.404 -2.3673 -1.1520 -2.3916 257TYR CE263122 4.083 7.626 16.380 -0.0411 0.0228 -0.1443 257TYR HE263123 4.159 7.551 16.397 0.5542 0.8702 1.0775 257TYR C63124 3.702 7.621 16.105 0.5058 -0.3954 -0.4673 257TYR O63125 3.749 7.692 16.024 -0.4582 0.3649 -0.6293 258HSD N63126 3.728 7.488 16.086 -0.3955 0.0585 0.0681 258HSD HN63127 3.702 7.429 16.163 0.8364 0.4618 0.8280 258HSD CA63128 3.813 7.423 15.984 0.8857 0.3534 0.2727 258HSD HA63129 3.916 7.453 15.981 0.9471 0.1075 -1.9835 258HSD CB63130 3.826 7.271 16.011 0.1831 0.1704 -0.0035 258HSD HB163131 3.737 7.216 15.974 1.7417 -1.7547 -1.0979 258HSD HB263132 3.830 7.263 16.122 2.8724 -1.9778 -0.1562 258HSD ND163133 3.940 7.123 15.837 0.5879 0.3353 -0.3172 258HSD HD163134 3.854 7.092 15.799 -0.5802 0.1602 2.2342 258HSD CG63135 3.943 7.208 15.949 0.0012 0.2280 0.4395 258HSD CE163136 4.073 7.087 15.810 0.3155 -0.6781 -0.4865 258HSD HE163137 4.091 7.016 15.730 -0.5517 0.1776 -1.4589 258HSD NE263138 4.154 7.131 15.899 0.7893 0.3769 0.0896 258HSD CD263139 4.076 7.215 15.976 0.2926 -0.6283 -0.3009 258HSD HD263140 4.127 7.265 16.058 0.6221 -0.1886 -0.7655 258HSD C63141 3.752 7.438 15.846 0.3907 -0.0268 -0.4601 258HSD O63142 3.816 7.461 15.749 -0.5047 -0.2405 -1.0503 259GLN N63143 3.617 7.418 15.833 0.5377 0.6135 0.5686 259GLN HN63144 3.564 7.385 15.911 1.2820 -1.4653 0.2639 259GLN CA63145 3.543 7.428 15.709 -0.2430 0.7493 -0.5513 259GLN HA63146 3.604 7.408 15.621 -0.7581 -0.8330 -0.5862 259GLN CB63147 3.423 7.330 15.703 -0.1058 0.2628 -0.1999 259GLN HB163148 3.367 7.335 15.607 -2.5771 0.2408 1.1425 259GLN HB263149 3.342 7.363 15.772 -0.0896 -0.7227 0.3092 259GLN CG63150 3.459 7.181 15.731 -0.1158 -0.1241 -0.1010 259GLN HG163151 3.381 7.106 15.705 0.2205 -0.4259 -0.2449 259GLN HG263152 3.480 7.166 15.839 0.4577 -0.8837 -0.3109 259GLN CD63153 3.589 7.143 15.652 0.1983 0.0839 -0.3082 259GLN OE163154 3.683 7.094 15.713 0.5805 -0.5295 -0.3586 259GLN NE263155 3.585 7.156 15.521 0.0837 -0.6559 0.9238 259GLN HE2163156 3.668 7.135 15.469 0.2785 1.8470 0.0952 259GLN HE2263157 3.510 7.199 15.472 0.8680 -3.5470 -3.3288 259GLN C63158 3.499 7.562 15.665 0.0003 -0.3054 -0.0060 259GLN O63159 3.500 7.587 15.547 0.0962 -0.1999 0.7519 260TYR N63160 3.452 7.648 15.748 -0.5281 0.0276 -0.5233 260TYR HN63161 3.449 7.629 15.846 -1.8302 1.2480 -0.2903 260TYR CA63162 3.385 7.770 15.705 -0.9071 -0.5805 0.0687 260TYR HA63163 3.372 7.775 15.598 -0.9052 -0.9667 0.0502 260TYR CB63164 3.249 7.792 15.777 0.0415 0.4551 0.2997 260TYR HB163165 3.196 7.874 15.725 2.3357 1.5661 -0.4158 260TYR HB263166 3.270 7.811 15.884 -0.5195 0.7143 0.3619 260TYR CG63167 3.169 7.668 15.762 -0.4214 -0.0710 -0.2159 260TYR CD163168 3.168 7.600 15.637 -0.4324 0.5479 -0.2554 260TYR HD163169 3.220 7.647 15.556 0.5815 0.0515 0.0963 260TYR CE163170 3.109 7.472 15.624 0.4623 0.7875 0.1235 260TYR HE163171 3.094 7.439 15.522 -0.9368 0.5110 0.4028 260TYR CZ63172 3.034 7.414 15.728 0.3771 -0.1465 0.0709 260TYR OH63173 2.963 7.294 15.712 -0.4359 0.4123 -0.2491 260TYR HH63174 2.945 7.282 15.618 1.4947 -0.6867 -0.5535 260TYR CD263175 3.098 7.608 15.864 -0.0604 0.6319 0.5041 260TYR HD263176 3.082 7.656 15.960 0.0697 1.5001 0.0922 260TYR CE263177 3.029 7.485 15.852 0.2685 -0.5869 0.2874 260TYR HE263178 2.980 7.446 15.940 -0.3722 1.8024 1.0866 260TYR C63179 3.462 7.887 15.740 -0.7127 -0.1193 -0.7606 260TYR O63180 3.430 7.991 15.683 -0.7259 -0.0072 -0.2225 261ILE N63181 3.573 7.880 15.824 -0.4519 -0.1666 0.0684 261ILE HN63182 3.600 7.787 15.847 0.0358 -0.0971 -0.1929 261ILE CA63183 3.649 7.999 15.862 -0.0658 0.3248 -0.0763 261ILE HA63184 3.614 8.079 15.798 -1.4606 -0.1604 0.0515 261ILE CB63185 3.654 8.019 16.015 -0.7727 -0.1952 0.5974 261ILE HB63186 3.690 7.922 16.057 -0.0401 1.2048 3.4852 261ILE CG263187 3.751 8.129 16.067 -0.4253 0.8053 -0.1600 261ILE HG2163188 3.732 8.220 16.007 -0.2659 1.1009 0.2283 261ILE HG2263189 3.860 8.106 16.065 -0.3925 0.7878 0.8834 261ILE HG2363190 3.737 8.156 16.174 0.1014 -0.0299 0.1297 261ILE CG163191 3.505 8.042 16.072 0.4243 -0.3092 0.9284 261ILE HG1163192 3.431 7.962 16.052 -1.9646 1.8506 0.6199 261ILE HG1263193 3.468 8.128 16.012 -0.5730 -0.7179 0.9449 261ILE CD63194 3.492 8.091 16.216 -0.4214 0.4345 -0.1971 261ILE HD163195 3.537 8.191 16.237 0.8360 -0.1283 -0.0964 261ILE HD263196 3.531 8.014 16.286 1.0146 0.6480 -0.7214 261ILE HD363197 3.384 8.093 16.239 -0.3010 -0.0653 0.4254 261ILE C63198 3.790 7.986 15.804 -0.0749 0.5110 -0.2120 261ILE O63199 3.848 8.066 15.731 0.4279 -0.0257 -0.4011 262LEU N63200 3.857 7.876 15.850 0.1711 0.1750 0.5274 262LEU HN63201 3.813 7.810 15.910 -1.3457 1.5945 1.0717 262LEU CA63202 3.991 7.853 15.817 -0.2784 0.3739 -0.2118 262LEU HA63203 4.052 7.942 15.819 0.3001 0.0716 -2.2232 262LEU CB63204 4.051 7.751 15.917 0.3294 0.1664 -0.3208 262LEU HB163205 3.989 7.659 15.921 0.4700 0.1029 0.5004 262LEU HB263206 4.045 7.800 16.017 2.0463 1.8915 -0.9959 262LEU CG63207 4.199 7.711 15.898 0.8347 0.0752 0.0054 262LEU HG63208 4.218 7.669 15.796 0.7018 -1.3592 0.5493 262LEU CD163209 4.295 7.827 15.917 0.3610 -0.5033 -0.4332 262LEU HD1163210 4.270 7.865 16.018 1.8485 -2.7457 0.8757 262LEU HD1263211 4.275 7.906 15.842 -0.5633 -1.1997 -0.9355 262LEU HD1363212 4.403 7.800 15.917 -0.1334 -2.6379 -0.8950 262LEU CD263213 4.240 7.595 15.990 -0.7526 0.2002 0.0980 262LEU HD2163214 4.347 7.575 15.967 -0.9915 -1.1688 0.1081 262LEU HD2263215 4.191 7.496 15.982 0.1303 -0.5113 2.5954 262LEU HD2363216 4.234 7.632 16.095 0.4066 1.0975 -0.1354 262LEU C63217 4.012 7.801 15.677 -0.3530 0.8562 0.0111 262LEU O63218 4.111 7.839 15.607 0.1262 -0.8868 -0.2963 263ARG N63219 3.921 7.713 15.632 0.1020 -0.6581 -0.1639 263ARG HN63220 3.855 7.669 15.692 0.3238 0.1999 0.7380 263ARG CA63221 3.930 7.656 15.493 0.7775 -0.4505 -0.5445 263ARG HA63222 3.846 7.590 15.476 0.1738 -0.3904 1.8308 263ARG CB63223 3.917 7.763 15.378 -0.4346 -0.2117 0.2542 263ARG HB163224 3.926 7.708 15.281 -0.1714 0.8089 -0.3202 263ARG HB263225 4.004 7.831 15.392 -0.0471 -1.0142 1.8670 263ARG CG63226 3.783 7.842 15.360 0.2364 -0.1688 1.0708 263ARG HG163227 3.787 7.910 15.272 1.9056 -0.6976 0.6894 263ARG HG263228 3.758 7.888 15.458 0.0961 0.9086 0.5526 263ARG CD63229 3.661 7.749 15.328 0.2195 0.7384 0.3169 263ARG HD163230 3.654 7.685 15.419 1.3779 1.8863 1.2452 263ARG HD263231 3.678 7.696 15.232 -0.0395 0.6331 0.3262 263ARG NE63232 3.536 7.837 15.323 -0.0039 0.3821 0.2899 263ARG HE63233 3.536 7.937 15.325 -1.8408 0.4127 1.2331 263ARG CZ63234 3.416 7.789 15.283 0.7715 0.1362 -0.1633 263ARG NH163235 3.393 7.669 15.244 0.1573 0.4120 0.2978 263ARG HH1163236 3.440 7.597 15.294 -0.8902 0.7520 1.8570 263ARG HH1263237 3.297 7.646 15.227 -0.0223 1.7680 -0.6569 263ARG NH263238 3.324 7.876 15.259 0.1056 -1.1074 0.1783 263ARG HH2163239 3.350 7.972 15.267 2.5100 -1.7896 1.5739 263ARG HH2263240 3.236 7.860 15.215 -1.2363 -1.9139 2.8894 263ARG C63241 4.045 7.558 15.467 -0.9173 0.2934 -0.6635 263ARG O63242 4.122 7.572 15.368 0.9280 0.2392 -0.5058 264ALA N63243 4.070 7.462 15.559 0.0000 0.5296 0.1377 264ALA HN63244 4.015 7.454 15.642 2.1633 -0.3639 1.5752 264ALA CA63245 4.190 7.377 15.549 0.4138 0.3401 0.1146 264ALA HA63246 4.245 7.399 15.459 -0.7412 -1.1826 -1.0130 264ALA CB63247 4.288 7.387 15.670 0.8352 0.1106 -0.7028 264ALA HB163248 4.241 7.329 15.752 0.0714 -1.8425 -2.4120 264ALA HB263249 4.310 7.494 15.693 -1.1290 0.9530 -2.4060 264ALA HB363250 4.383 7.335 15.647 0.6518 -1.2203 1.2926 264ALA C63251 4.149 7.238 15.522 -0.0838 1.0510 -0.0463 264ALA O63252 4.223 7.140 15.531 -0.7896 -0.1038 -0.1062 265GLY N63253 4.027 7.203 15.484 0.0351 -0.4708 0.4042 265GLY HN63254 3.964 7.280 15.474 -1.8974 -1.9743 0.4465 265GLY CA63255 3.975 7.072 15.463 0.4483 0.1640 -0.6388 265GLY HA163256 3.870 7.069 15.440 -0.4474 -1.5834 2.9056 265GLY HA263257 3.966 7.020 15.557 -1.1864 -0.1243 -0.9268 265GLY C63258 4.049 6.980 15.371 0.5464 -0.6468 0.1552 265GLY O63259 4.054 6.860 15.394 -0.1736 -0.5312 -0.2963 266ALA N63260 4.111 7.039 15.270 0.3678 -0.3112 0.3580 266ALA HN63261 4.081 7.132 15.249 -1.1217 -1.2374 -2.2232 266ALA CA63262 4.190 6.968 15.168 1.0788 -0.1124 0.4506 266ALA HA63263 4.178 6.862 15.188 -1.2951 0.1859 0.9179 266ALA CB63264 4.124 6.990 15.032 0.6503 0.0016 0.2478 266ALA HB163265 4.119 7.096 14.999 0.7872 0.1016 0.5441 266ALA HB263266 4.018 6.960 15.040 1.1169 -1.8931 -0.2508 266ALA HB363267 4.170 6.918 14.961 -0.4199 -1.6244 1.1420 266ALA C63268 4.333 7.007 15.167 -0.7844 -0.3852 0.8889 266ALA O63269 4.396 6.989 15.064 -0.1234 0.1133 -0.0993 267ILE N63270 4.393 7.062 15.276 0.0888 0.3195 -0.2487 267ILE HN63271 4.342 7.083 15.359 1.5991 -0.1152 0.8284 267ILE CA63272 4.536 7.096 15.281 -0.0616 -0.0588 0.5254 267ILE HA63273 4.580 7.102 15.182 -1.1669 -2.1849 -0.1647 267ILE CB63274 4.558 7.241 15.346 -0.2720 -0.3663 0.2627 267ILE HB63275 4.516 7.240 15.449 3.0922 -0.3018 1.7801 267ILE CG263276 4.715 7.270 15.361 0.5262 0.1329 0.3704 267ILE HG2163277 4.763 7.207 15.439 -0.0286 0.1564 0.7361 267ILE HG2263278 4.736 7.373 15.398 -0.1109 0.7442 -0.8905 267ILE HG2363279 4.762 7.258 15.261 -2.1537 1.5275 -1.1621 267ILE CG163280 4.481 7.348 15.267 0.2223 0.0333 0.5075 267ILE HG1163281 4.372 7.335 15.284 0.0152 0.1581 -0.6038 267ILE HG1263282 4.501 7.347 15.157 0.2727 0.5283 0.5114 267ILE CD63283 4.522 7.488 15.307 0.0151 0.1132 0.7148 267ILE HD163284 4.619 7.523 15.265 -0.3949 2.5403 1.5967 267ILE HD263285 4.519 7.510 15.416 -1.7177 -0.8267 0.8947 267ILE HD363286 4.449 7.559 15.261 -1.1899 -1.8876 -0.5806 267ILE C63287 4.628 6.989 15.336 -0.3739 -0.1935 0.1197 267ILE O63288 4.629 6.968 15.456 -0.0944 -0.3645 -0.0932 268LYS N63289 4.705 6.915 15.253 -0.4271 -0.2342 -0.4676 268LYS HN63290 4.693 6.933 15.156 -0.4300 -0.2635 -0.4726 268LYS CA63291 4.802 6.809 15.296 -0.0902 0.0701 0.0758 268LYS HA63292 4.745 6.731 15.346 -0.1619 -1.6964 -2.5331 268LYS CB63293 4.867 6.732 15.177 -0.1302 0.4264 -0.0324 268LYS HB163294 4.905 6.805 15.102 0.4687 0.0873 -0.0645 268LYS HB263295 4.787 6.681 15.118 -1.7375 2.9882 -0.2392 268LYS CG63296 4.969 6.633 15.216 0.9172 -0.2059 0.0224 268LYS HG163297 5.059 6.680 15.262 -0.0373 -0.8449 2.7307 268LYS HG263298 5.013 6.584 15.127 -1.3118 -1.9631 -0.1920 268LYS CD63299 4.926 6.517 15.306 -0.1146 -0.0727 0.9618 268LYS HD163300 4.865 6.454 15.237 2.3787 0.8309 -2.2988 268LYS HD263301 4.849 6.551 15.379 -0.1196 1.3197 0.3288 268LYS CE63302 5.046 6.433 15.358 0.0645 -1.1063 0.7651 268LYS HE163303 5.097 6.497 15.433 0.0857 -0.8499 0.5327 268LYS HE263304 5.113 6.404 15.274 0.7336 2.9617 -0.3386 268LYS NZ63305 4.988 6.317 15.424 0.2595 -0.1616 0.1708 268LYS HZ163306 4.953 6.250 15.353 -0.7494 -0.4776 0.9435 268LYS HZ263307 4.910 6.350 15.484 -0.7971 0.9959 -1.7411 268LYS HZ363308 5.061 6.276 15.486 -1.3590 -0.8074 1.7594 268LYS C63309 4.903 6.852 15.399 -0.5235 -0.4080 -0.1836 268LYS O63310 4.994 6.926 15.367 -0.2848 0.6842 0.5022 269ALA N63311 4.881 6.808 15.523 0.0189 0.3896 0.3184 269ALA HN63312 4.797 6.763 15.550 -1.1994 2.3820 0.0099 269ALA CA63313 4.974 6.825 15.635 0.3224 0.0963 -0.3970 269ALA HA63314 5.023 6.921 15.622 0.1755 0.0102 -1.6789 269ALA CB63315 4.887 6.837 15.763 0.2675 -0.1011 0.7023 269ALA HB163316 4.822 6.749 15.784 -0.4141 0.5979 1.6161 269ALA HB263317 4.822 6.925 15.748 -0.3906 -0.5948 0.5926 269ALA HB363318 4.944 6.867 15.854 -1.9387 3.1757 1.1486 269ALA C63319 5.082 6.717 15.633 -0.0828 0.7517 -0.1868 269ALA O63320 5.051 6.596 15.641 -0.0419 -0.2096 0.7427 270LEU N63321 5.207 6.759 15.619 0.3158 0.4644 -0.1787 270LEU HN63322 5.210 6.858 15.629 -0.4382 0.2986 2.5071 270LEU CA63323 5.327 6.689 15.601 -0.2524 -0.7303 0.2124 270LEU HA63324 5.304 6.591 15.562 0.5845 0.3727 -3.4066 270LEU CB63325 5.415 6.764 15.492 -0.1697 -0.3347 -0.5149 270LEU HB163326 5.509 6.707 15.482 0.2070 0.3675 -1.0902 270LEU HB263327 5.432 6.865 15.536 -0.9543 -1.6928 3.2689 270LEU CG63328 5.366 6.769 15.345 0.4204 1.0389 0.6164 270LEU HG63329 5.259 6.801 15.346 0.2837 0.8445 -2.0620 270LEU CD163330 5.444 6.866 15.255 -0.0227 -0.4201 -0.2639 270LEU HD1163331 5.552 6.840 15.254 0.0087 -0.3899 0.7076 270LEU HD1263332 5.438 6.972 15.290 1.2766 -0.5322 0.3909 270LEU HD1363333 5.407 6.876 15.151 -3.4722 -3.7307 0.4147 270LEU CD263334 5.369 6.634 15.286 0.2398 0.0917 0.3440 270LEU HD2163335 5.470 6.597 15.258 0.6156 0.8658 0.6771 270LEU HD2263336 5.304 6.629 15.196 0.6289 -1.9186 0.1254 270LEU HD2363337 5.339 6.555 15.358 0.1863 -1.9562 -1.8042 270LEU C63338 5.415 6.672 15.738 -0.1715 -0.3632 0.5701 270LEU O63339 5.440 6.767 15.817 0.0572 -0.1068 0.6879 271GLY N63340 5.438 6.538 15.775 -0.1768 -0.1859 -0.0769 271GLY HN63341 5.421 6.465 15.709 2.2118 1.3894 -2.6342 271GLY CA63342 5.500 6.490 15.899 0.2519 0.0201 -0.6252 271GLY HA163343 5.460 6.390 15.903 0.9099 -0.3437 -2.3016 271GLY HA263344 5.467 6.550 15.983 -0.4348 0.5924 -1.2941 271GLY C63345 5.652 6.501 15.895 -0.2280 0.0613 -0.6490 271GLY O63346 5.704 6.587 15.824 -0.1443 -0.2213 -0.5597 272SER N63347 5.723 6.416 15.969 1.2679 -0.0287 -0.6608 272SER HN63348 5.669 6.338 16.001 1.5224 -0.3867 -1.0756 272SER CA63349 5.862 6.417 15.968 0.0866 0.1313 0.0850 272SER HA63350 5.894 6.519 15.951 -0.9110 0.1525 -1.9052 272SER CB63351 5.915 6.373 16.106 0.2233 0.3454 -0.0637 272SER HB163352 5.892 6.265 16.122 -0.7661 0.6652 0.7387 272SER HB263353 5.882 6.429 16.196 -3.3592 -2.2736 0.4443 272SER OG63354 6.056 6.387 16.106 -0.4284 -0.1904 0.8583 272SER HG163355 6.085 6.337 16.030 -1.0497 -2.5017 2.0310 272SER C63356 5.921 6.335 15.856 0.0985 0.3567 0.2907 272SER OT163357 6.041 6.335 15.828 0.0336 -0.1905 -0.4012 272SER OT263358 5.849 6.259 15.787 0.4187 -0.5208 -0.0724 22ALA N63359 5.090 2.127 15.325 0.6115 -0.2089 0.3304 22ALA HT163360 4.993 2.163 15.326 -0.0980 -1.8437 -1.9540 22ALA HT263361 5.130 2.116 15.420 -0.3759 1.7611 1.0132 22ALA HT363362 5.082 2.032 15.283 -2.5510 -0.1280 0.5370 22ALA CA63363 5.170 2.220 15.230 0.3637 0.7278 0.2492 22ALA HA63364 5.137 2.227 15.127 -0.0458 0.8394 0.3855 22ALA CB63365 5.156 2.363 15.281 -0.5258 0.5781 -0.3342 22ALA HB163366 5.238 2.432 15.249 1.1448 -0.8207 0.7361 22ALA HB263367 5.175 2.361 15.390 -1.3137 -3.3987 -0.1215 22ALA HB363368 5.054 2.400 15.261 -0.2189 0.5174 -2.2929 22ALA C63369 5.314 2.181 15.229 0.4491 0.8305 -0.0150 22ALA O63370 5.347 2.089 15.305 -0.3305 0.1410 0.4662 23PRO N63371 5.402 2.236 15.146 -0.6454 0.0457 -0.1279 23PRO CD63372 5.374 2.311 15.028 -0.1876 0.0620 -0.3413 23PRO HD163373 5.336 2.407 15.068 -1.0134 -0.5393 0.3664 23PRO HD263374 5.297 2.262 14.964 -0.6240 0.2201 0.0596 23PRO CA63375 5.550 2.242 15.168 -0.5833 0.5903 0.3952 23PRO HA63376 5.589 2.144 15.145 0.1704 0.6519 1.3297 23PRO CB63377 5.608 2.335 15.062 0.1570 -0.2687 0.4063 23PRO HB163378 5.714 2.310 15.039 -0.3131 0.0814 -2.4008 23PRO HB263379 5.603 2.439 15.101 1.5629 -0.1943 0.4540 23PRO CG63380 5.500 2.325 14.948 -1.2170 -0.0179 0.2146 23PRO HG163381 5.502 2.407 14.874 0.0786 1.9707 2.3326 23PRO HG263382 5.517 2.232 14.890 -1.6356 0.6136 -0.9419 23PRO C63383 5.595 2.284 15.305 0.0016 0.2015 -0.8284 23PRO O63384 5.534 2.358 15.377 0.1532 0.2223 0.1812 24LEU N63385 5.709 2.227 15.350 -0.0853 -0.4036 0.5902 24LEU HN63386 5.774 2.180 15.291 0.4347 -0.4364 1.1747 24LEU CA63387 5.754 2.236 15.487 -0.3320 -0.8256 -0.6002 24LEU HA63388 5.676 2.290 15.538 -0.0298 -0.0306 -0.9535 24LEU CB63389 5.777 2.089 15.552 0.5549 0.2574 0.3518 24LEU HB163390 5.815 2.116 15.652 0.3338 -0.8854 0.7553 24LEU HB263391 5.860 2.043 15.494 -0.1812 0.8733 -1.2496 24LEU CG63392 5.654 1.997 15.566 0.4483 -0.8875 -0.3722 24LEU HG63393 5.602 1.988 15.469 -1.5766 0.4690 0.5235 24LEU CD163394 5.696 1.858 15.617 -0.7229 -0.2363 0.0522 24LEU HD1163395 5.743 1.864 15.717 1.7482 0.6913 -1.0874 24LEU HD1263396 5.762 1.812 15.541 -3.1497 -1.1981 -1.5699 24LEU HD1363397 5.615 1.783 15.613 0.5530 -1.7395 1.3292 24LEU CD263398 5.545 2.048 15.659 0.1257 -0.1563 0.2833 24LEU HD2163399 5.450 1.990 15.649 -1.2984 2.0534 0.3146 24LEU HD2263400 5.518 2.154 15.638 -2.0638 -0.3948 1.5489 24LEU HD2363401 5.573 2.033 15.765 -0.6010 -0.4470 0.4382 24LEU C63402 5.880 2.326 15.494 -0.1605 -0.7298 0.2246 24LEU O63403 5.926 2.370 15.600 -0.3288 -0.2384 0.9412 25PHE N63404 5.935 2.353 15.373 0.1046 0.0781 -0.1007 25PHE HN63405 5.894 2.324 15.287 1.8011 0.2553 -1.0139 25PHE CA63406 6.043 2.439 15.357 -0.0065 -0.0716 -0.4536 25PHE HA63407 6.024 2.525 15.419 1.3746 -0.1828 0.1496 25PHE CB63408 6.180 2.389 15.395 0.4911 -0.1941 0.3425 25PHE HB163409 6.165 2.331 15.489 0.4061 1.1406 1.1780 25PHE HB263410 6.250 2.471 15.422 -0.4349 2.2441 -3.7310 25PHE CG63411 6.233 2.287 15.290 0.0843 -0.5540 0.4167 25PHE CD163412 6.337 2.310 15.200 -0.4737 -0.1872 -0.0291 25PHE HD163413 6.395 2.401 15.198 0.9442 -0.9915 1.7226 25PHE CE163414 6.389 2.208 15.125 0.4635 0.5255 -0.7801 25PHE HE163415 6.477 2.232 15.068 1.0491 1.1724 0.3774 25PHE CZ63416 6.339 2.080 15.137 0.2385 0.3912 0.0269 25PHE HZ63417 6.379 1.999 15.078 -1.6315 0.3172 -1.2384 25PHE CD263418 6.165 2.169 15.283 0.2524 0.3341 -0.1433 25PHE HD263419 6.076 2.156 15.342 -0.5626 0.2586 -1.3407 25PHE CE263420 6.214 2.064 15.213 -0.0305 -1.0701 0.5285 25PHE HE263421 6.170 1.966 15.209 -0.0789 -1.0300 -2.5069 25PHE C63422 6.043 2.483 15.211 0.3796 -0.6632 -0.0810 25PHE O63423 5.997 2.411 15.124 0.4408 0.1220 0.1771 26ASP N63424 6.093 2.603 15.182 -0.6530 -0.1713 0.3328 26ASP HN63425 6.142 2.653 15.253 0.0426 -0.0111 -0.2450 26ASP CA63426 6.094 2.663 15.050 0.2022 -0.1932 0.1156 26ASP HA63427 6.035 2.605 14.981 -3.3620 2.4442 0.6643 26ASP CB63428 6.024 2.801 15.048 0.6583 -0.0255 0.1444 26ASP HB163429 6.035 2.862 14.956 -1.0674 2.4885 1.5047 26ASP HB263430 6.076 2.866 15.121 1.6795 0.4385 -0.9708 26ASP CG63431 5.873 2.810 15.079 -0.2884 -1.4723 -0.3023 26ASP OD163432 5.820 2.926 15.087 -0.3489 -0.4238 -0.0167 26ASP OD263433 5.808 2.708 15.102 -0.1258 0.3305 0.4438 26ASP C63434 6.235 2.664 14.998 -0.7389 0.4978 -0.2178 26ASP O63435 6.329 2.644 15.073 -0.4261 -0.0458 -0.6984 27VAL N63436 6.250 2.693 14.868 -0.7932 -0.5289 0.3872 27VAL HN63437 6.170 2.704 14.809 -0.3584 2.9989 0.2759 27VAL CA63438 6.388 2.713 14.817 0.4154 0.1394 1.2438 27VAL HA63439 6.440 2.619 14.820 -0.6576 -0.4929 0.7693 27VAL CB63440 6.377 2.748 14.664 -0.3081 -0.0288 0.1060 27VAL HB63441 6.476 2.779 14.625 0.6939 -3.9947 -0.9501 27VAL CG163442 6.362 2.612 14.589 -0.2051 -0.6779 -0.3588 27VAL HG1163443 6.288 2.544 14.635 1.0168 -1.2720 0.8185 27VAL HG1263444 6.462 2.565 14.601 0.8881 1.2555 -1.4840 27VAL HG1363445 6.334 2.644 14.486 -0.1238 -0.1852 -0.2332 27VAL CG263446 6.258 2.846 14.627 -0.9780 -0.8473 -0.6004 27VAL HG2163447 6.238 2.845 14.517 -1.3589 0.1844 -0.5554 27VAL HG2263448 6.293 2.944 14.666 -1.7752 -1.6605 2.4103 27VAL HG2363449 6.164 2.823 14.682 -0.6678 -0.6169 0.0233 27VAL C63450 6.469 2.821 14.886 0.2031 -0.3677 -0.1203 27VAL O63451 6.590 2.816 14.897 -0.1920 -0.0398 -0.6911 28GLY N63452 6.403 2.924 14.950 -0.6125 0.4347 0.4660 28GLY HN63453 6.310 2.945 14.919 -0.3576 0.0518 -0.5932 28GLY CA63454 6.474 3.018 15.035 -1.1195 -0.4025 -0.2878 28GLY HA163455 6.410 3.096 15.074 1.1313 1.2306 0.2965 28GLY HA263456 6.559 3.058 14.981 -0.0769 -0.3420 1.3368 28GLY C63457 6.544 2.950 15.160 0.3384 0.0996 0.5237 28GLY O63458 6.625 3.004 15.233 0.4072 0.4071 0.4239 29GLU N63459 6.501 2.825 15.194 -0.0165 0.2992 -0.5048 29GLU HN63460 6.422 2.784 15.148 -0.6000 1.1514 -0.2840 29GLU CA63461 6.563 2.745 15.301 0.2709 0.0492 0.0764 29GLU HA63462 6.609 2.815 15.370 -1.3126 0.0237 1.2143 29GLU CB63463 6.458 2.673 15.386 0.3202 0.6231 0.0396 29GLU HB163464 6.510 2.601 15.454 -2.2908 -2.3426 -0.8785 29GLU HB263465 6.394 2.621 15.312 0.1834 3.4638 -2.0009 29GLU CG63466 6.382 2.765 15.479 -0.3789 0.4123 -0.3286 29GLU HG163467 6.458 2.833 15.522 1.5183 -2.3424 1.0111 29GLU HG263468 6.342 2.712 15.569 0.3646 3.0131 1.6526 29GLU CD63469 6.265 2.832 15.406 -0.0032 0.5299 0.0621 29GLU OE163470 6.166 2.761 15.394 -0.2209 -0.2615 0.5181 29GLU OE263471 6.277 2.948 15.361 0.2974 -0.2950 -0.6058 29GLU C63472 6.671 2.656 15.240 0.4098 0.3777 -0.1748 29GLU O63473 6.754 2.599 15.311 -0.2708 -0.0344 -0.5033 30LEU N63474 6.686 2.665 15.108 0.1621 -0.0006 -0.1528 30LEU HN63475 6.631 2.717 15.043 1.2989 -0.3588 -1.4532 30LEU CA63476 6.798 2.609 15.041 -0.9145 -0.6341 -0.2366 30LEU HA63477 6.860 2.545 15.103 -2.2929 -0.2049 1.6742 30LEU CB63478 6.754 2.524 14.916 -0.5211 -0.5698 0.1939 30LEU HB163479 6.850 2.506 14.861 -0.7281 -2.8081 0.4697 30LEU HB263480 6.685 2.580 14.850 0.6222 0.1972 -0.3838 30LEU CG63481 6.682 2.397 14.948 -0.4432 -0.6645 -0.6901 30LEU HG63482 6.608 2.420 15.028 0.0743 1.8065 -0.8428 30LEU CD163483 6.603 2.348 14.826 -0.1178 0.3523 -0.2215 30LEU HD1163484 6.524 2.423 14.803 -0.7274 -0.3465 -0.4325 30LEU HD1263485 6.563 2.245 14.837 0.4960 0.3142 2.4043 30LEU HD1363486 6.669 2.349 14.736 -0.8661 -2.2754 -0.8684 30LEU CD263487 6.779 2.287 15.005 -0.5918 0.7612 -0.6237 30LEU HD2163488 6.843 2.311 15.092 -0.9259 1.4025 -0.5546 30LEU HD2263489 6.843 2.257 14.919 -0.9086 1.0747 -0.9673 30LEU HD2363490 6.713 2.208 15.048 -0.2282 1.4839 1.3673 30LEU C63491 6.894 2.723 14.995 -0.8386 -0.5016 -0.1764 30LEU O63492 6.993 2.693 14.929 -0.1316 0.2620 0.3345 31LYS N63493 6.868 2.854 15.034 -0.1345 0.2957 -0.1072 31LYS HN63494 6.778 2.868 15.074 -0.8070 -1.8759 -0.7226 31LYS CA63495 6.959 2.968 15.014 0.5354 0.5796 -0.4141 31LYS HA63496 7.026 2.941 14.934 -1.5608 -0.9098 -1.7513 31LYS CB63497 6.880 3.098 14.968 -0.3661 -0.1382 -0.0891 31LYS HB163498 6.951 3.183 14.975 0.9438 -1.1746 -0.3430 31LYS HB263499 6.798 3.102 15.043 -0.2648 -1.6065 0.1504 31LYS CG63500 6.826 3.097 14.819 -0.4469 -0.4461 0.6823 31LYS HG163501 6.761 3.187 14.807 0.3859 0.1043 0.1936 31LYS HG263502 6.754 3.015 14.800 -0.8221 0.2800 -1.3029 31LYS CD63503 6.945 3.089 14.715 0.7082 0.2724 -0.4607 31LYS HD163504 6.998 2.991 14.714 -2.4864 -1.5883 -1.1981 31LYS HD263505 7.030 3.160 14.726 0.7276 0.2509 -0.4693 31LYS CE63506 6.892 3.092 14.565 0.0628 -0.4658 0.4409 31LYS HE163507 6.864 3.195 14.537 -1.2565 -0.3098 2.1626 31LYS HE263508 6.809 3.023 14.539 -1.1108 0.1413 2.3589 31LYS NZ63509 7.005 3.055 14.471 0.2575 0.5861 -0.1347 31LYS HZ163510 7.032 2.956 14.485 -0.9786 0.0974 -1.0662 31LYS HZ263511 7.087 3.119 14.482 2.4649 -1.8892 -1.0732 31LYS HZ363512 6.969 3.065 14.374 1.7332 0.1937 -0.7596 31LYS C63513 7.039 2.991 15.143 -0.3216 0.5554 -0.0747 31LYS O63514 7.019 3.085 15.217 -0.3189 -0.6557 0.2926 32LEU N63515 7.122 2.890 15.170 0.3473 0.4077 -0.2616 32LEU HN63516 7.146 2.823 15.101 -0.3378 -1.9432 1.6399 32LEU CA63517 7.174 2.860 15.299 -0.1470 -0.4276 0.1057 32LEU HA63518 7.098 2.840 15.373 2.0211 -0.5481 2.4440 32LEU CB63519 7.255 2.735 15.278 -0.1869 0.7407 -0.5540 32LEU HB163520 7.310 2.714 15.372 0.4237 2.4886 -0.4853 32LEU HB263521 7.327 2.760 15.197 -0.6524 3.7933 -0.1564 32LEU CG63522 7.175 2.610 15.247 0.3190 0.1150 -0.6522 32LEU HG63523 7.109 2.629 15.159 -1.6697 -4.6890 -0.5241 32LEU CD163524 7.276 2.499 15.204 -0.9850 0.0639 -0.3151 32LEU HD1163525 7.214 2.419 15.158 0.0371 0.0890 -1.8159 32LEU HD1263526 7.332 2.470 15.295 -0.2248 -0.2980 -0.8878 32LEU HD1363527 7.348 2.541 15.130 0.3728 -0.6885 0.5350 32LEU CD263528 7.082 2.560 15.362 -0.3143 0.5889 -0.3518 32LEU HD2163529 7.137 2.546 15.458 1.9165 2.6066 -1.2253 32LEU HD2263530 7.030 2.469 15.326 -1.0724 0.4791 0.9418 32LEU HD2363531 6.999 2.627 15.393 1.0936 1.1001 2.7746 32LEU C63532 7.257 2.971 15.369 0.6099 -0.2659 0.3829 32LEU O63533 7.246 2.990 15.490 -0.1691 0.4502 -0.1237 33TRP N63534 7.349 3.040 15.292 -0.0537 0.3216 -0.0874 33TRP HN63535 7.352 3.017 15.195 -0.8764 -0.2112 0.0052 33TRP CA63536 7.451 3.126 15.332 0.0251 0.2519 -0.0251 33TRP HA63537 7.510 3.071 15.404 -0.8353 -0.9235 -0.1904 33TRP CB63538 7.545 3.155 15.217 0.1636 0.6582 0.1003 33TRP HB163539 7.492 3.190 15.125 -0.3929 -1.4011 -0.4005 33TRP HB263540 7.584 3.055 15.189 -1.5245 -0.3631 1.2457 33TRP CG63541 7.665 3.245 15.249 0.3048 0.4747 0.7067 33TRP CD163542 7.790 3.205 15.285 -0.3670 -0.3553 0.2174 33TRP HD163543 7.837 3.108 15.278 -2.0316 -1.0638 -3.3808 33TRP NE163544 7.866 3.313 15.305 0.2685 -0.1776 -0.3108 33TRP HE163545 7.951 3.320 15.354 0.9329 0.4515 -1.5027 33TRP CE263546 7.791 3.422 15.294 0.8328 0.2017 0.3711 33TRP CD263547 7.662 3.386 15.259 -0.3795 -0.6053 -0.4257 33TRP CE363548 7.566 3.488 15.244 -0.7479 -0.1924 0.2790 33TRP HE363549 7.470 3.459 15.206 -1.0654 -0.7577 1.4633 33TRP CZ363550 7.601 3.624 15.269 -0.3957 0.4132 0.3136 33TRP HZ363551 7.533 3.705 15.247 -0.6502 0.1716 0.2109 33TRP CZ263552 7.828 3.554 15.309 -0.4278 -0.4442 -0.1385 33TRP HZ263553 7.930 3.580 15.336 -0.9422 -0.2651 1.7441 33TRP CH263554 7.729 3.656 15.311 -0.5062 0.5806 -0.3693 33TRP HH263555 7.749 3.762 15.306 0.5532 0.4293 0.3446 33TRP C63556 7.394 3.255 15.395 -0.1434 0.4917 -0.1620 33TRP O63557 7.436 3.309 15.500 -0.2119 -0.2652 0.5840 34SER N63558 7.285 3.311 15.336 0.8740 -0.2613 0.1752 34SER HN63559 7.261 3.293 15.241 0.8264 -0.6221 0.2540 34SER CA63560 7.208 3.413 15.406 0.5179 -0.0826 -0.3560 34SER HA63561 7.275 3.474 15.464 0.9423 -1.0540 0.2081 34SER CB63562 7.135 3.509 15.311 0.3117 -0.5184 -0.4622 34SER HB163563 7.043 3.459 15.275 -0.3092 -2.5278 3.3855 34SER HB263564 7.203 3.527 15.224 0.0162 0.4406 -0.5041 34SER OG63565 7.102 3.633 15.379 0.3004 0.1515 0.0354 34SER HG163566 7.008 3.640 15.397 0.2967 1.2897 -0.3681 34SER C63567 7.100 3.352 15.502 0.0892 -0.6464 0.0806 34SER O63568 7.075 3.417 15.609 -0.2183 -0.7196 0.4866 35PHE N63569 7.044 3.233 15.476 0.3771 0.3567 -0.2635 35PHE HN63570 7.063 3.187 15.389 0.9597 -2.0644 1.0535 35PHE CA63571 6.951 3.176 15.574 0.7885 0.2218 0.7201 35PHE HA63572 6.866 3.242 15.582 1.9291 2.1486 -1.6334 35PHE CB63573 6.881 3.049 15.509 0.5914 0.9599 0.0630 35PHE HB163574 6.963 2.986 15.467 0.8012 1.4289 -0.2368 35PHE HB263575 6.802 3.085 15.439 0.5865 1.9249 0.5471 35PHE CG63576 6.804 2.957 15.605 0.0791 1.0978 -0.1011 35PHE CD163577 6.725 3.015 15.703 0.6576 -0.6112 -0.3208 35PHE HD163578 6.729 3.122 15.714 0.7231 -0.8268 2.2891 35PHE CE163579 6.654 2.929 15.791 0.1904 0.7573 0.0200 35PHE HE163580 6.598 2.977 15.869 -0.5778 2.3039 -1.4169 35PHE CZ63581 6.663 2.788 15.781 0.5271 -0.6069 -0.4946 35PHE HZ63582 6.605 2.719 15.840 2.7475 -2.4205 -0.3223 35PHE CD263583 6.799 2.815 15.588 0.2977 -0.0913 0.1474 35PHE HD263584 6.851 2.773 15.503 -0.5385 0.4846 -0.6794 35PHE CE263585 6.730 2.731 15.674 -0.5367 0.2283 0.1777 35PHE HE263586 6.712 2.628 15.649 -2.7592 0.2723 1.3877 35PHE C63587 7.016 3.151 15.711 -0.5938 0.1368 0.0688 35PHE O63588 6.976 3.202 15.815 -0.1211 0.6336 0.7197 36PHE N63589 7.135 3.090 15.713 0.1638 -0.1781 0.6272 36PHE HN63590 7.162 3.041 15.630 -0.0307 -0.1451 0.5427 36PHE CA63591 7.224 3.084 15.832 0.5441 -0.4049 0.6715 36PHE HA63592 7.167 3.040 15.912 0.6679 0.9193 1.5120 36PHE CB63593 7.347 3.003 15.790 -0.1431 -0.2480 -0.1915 36PHE HB163594 7.382 3.031 15.688 -2.4942 0.8578 -0.7513 36PHE HB263595 7.314 2.899 15.772 0.6001 -0.9682 2.2650 36PHE CG63596 7.449 3.000 15.899 -0.2396 0.7801 0.3803 36PHE CD163597 7.424 2.932 16.018 -0.1472 0.2936 1.0462 36PHE HD163598 7.325 2.911 16.054 0.3958 -0.8387 1.9475 36PHE CE163599 7.518 2.928 16.119 0.1260 -1.1519 0.1760 36PHE HE163600 7.485 2.899 16.218 -0.2412 -1.4656 -0.0316 36PHE CZ63601 7.641 2.989 16.099 -0.4187 -0.9877 -0.1745 36PHE HZ63602 7.710 3.004 16.180 -0.3102 -1.4254 -0.1838 36PHE CD263603 7.578 3.052 15.876 -0.0326 0.2065 -0.1182 36PHE HD263604 7.603 3.098 15.782 -1.8611 1.4544 -0.0336 36PHE CE263605 7.679 3.032 15.972 -0.0322 0.3079 0.6059 36PHE HE263606 7.774 3.078 15.951 -0.1558 -0.7986 -3.0266 36PHE C63607 7.256 3.222 15.894 -0.9815 -0.4348 0.5846 36PHE O63608 7.245 3.245 16.014 0.0421 -0.0153 -0.2043 37ARG N63609 7.293 3.324 15.813 0.2442 -0.4033 0.0626 37ARG HN63610 7.313 3.312 15.716 -0.3182 -0.4154 -0.0533 37ARG CA63611 7.303 3.463 15.862 0.4264 1.1704 -0.5804 37ARG HA63612 7.368 3.459 15.948 -0.2512 -3.6476 -0.0209 37ARG CB63613 7.374 3.552 15.755 -0.6632 0.4977 -0.3468 37ARG HB163614 7.361 3.660 15.773 1.6394 1.0063 -1.4366 37ARG HB263615 7.335 3.525 15.654 2.3741 -1.6720 -1.0816 37ARG CG63616 7.528 3.520 15.754 -0.0025 -0.8158 0.5351 37ARG HG163617 7.527 3.409 15.759 -0.7639 -0.7636 2.7666 37ARG HG263618 7.574 3.561 15.846 0.0795 -1.7641 0.9189 37ARG CD63619 7.606 3.573 15.634 -0.4843 0.1929 0.7407 37ARG HD163620 7.612 3.684 15.630 0.0653 0.2344 2.1640 37ARG HD263621 7.575 3.530 15.537 3.7023 0.0824 -0.7427 37ARG NE63622 7.747 3.525 15.659 0.0014 -0.5646 0.1810 37ARG HE63623 7.808 3.574 15.720 -1.6365 0.3907 1.1287 37ARG CZ63624 7.786 3.400 15.634 0.0854 0.0242 0.1343 37ARG NH163625 7.912 3.376 15.646 0.0678 -0.0099 0.0927 37ARG HH1163626 7.981 3.446 15.629 0.5433 -0.7433 -1.0397 37ARG HH1263627 7.945 3.284 15.627 -0.0409 -0.6899 2.7277 37ARG NH263628 7.702 3.303 15.603 0.6595 0.1750 -0.6373 37ARG HH2163629 7.607 3.333 15.594 1.0885 2.2041 0.9442 37ARG HH2263630 7.723 3.207 15.588 0.6938 -0.3997 2.4922 37ARG C63631 7.175 3.517 15.931 -0.8859 -0.1153 0.5446 37ARG O63632 7.186 3.588 16.027 -0.3090 0.2202 0.1329 38ALA N63633 7.055 3.475 15.881 0.4323 -0.4560 0.2186 38ALA HN63634 7.052 3.416 15.800 1.1191 0.9597 -0.8865 38ALA CA63635 6.928 3.507 15.932 -0.5995 -0.0366 0.1208 38ALA HA63636 6.923 3.614 15.947 -1.0169 0.0991 -0.9108 38ALA CB63637 6.815 3.466 15.833 0.4815 0.5147 -1.1674 38ALA HB163638 6.836 3.503 15.730 0.8815 -1.2087 -1.7340 38ALA HB263639 6.719 3.503 15.875 0.7872 1.2467 -1.0938 38ALA HB363640 6.821 3.355 15.825 0.9979 0.5458 -1.2219 38ALA C63641 6.903 3.445 16.072 -0.3530 -1.3433 0.3195 38ALA O63642 6.839 3.512 16.160 0.1751 -0.3316 0.8922 39LEU N63643 6.951 3.322 16.093 0.0432 0.1156 0.0767 39LEU HN63644 6.996 3.278 16.016 0.4312 1.4987 -0.5084 39LEU CA63645 6.951 3.244 16.216 0.1198 -0.0802 0.1366 39LEU HA63646 6.853 3.259 16.259 -0.2134 0.0116 -0.6389 39LEU CB63647 6.980 3.087 16.200 -0.5843 -0.8355 0.3257 39LEU HB163648 6.976 3.043 16.302 -1.3907 1.0285 1.1427 39LEU HB263649 7.084 3.072 16.165 -1.0624 0.3584 -1.7379 39LEU CG63650 6.885 3.020 16.101 -0.4960 0.3745 0.6616 39LEU HG63651 6.876 3.077 16.007 1.0680 0.1560 0.3544 39LEU CD163652 6.929 2.874 16.077 -0.2114 -0.1245 0.0058 39LEU HD1163653 6.872 2.829 15.993 -0.2384 -1.1420 0.5599 39LEU HD1263654 6.915 2.819 16.172 -1.4212 2.6318 1.5331 39LEU HD1363655 7.035 2.860 16.046 -0.4791 0.2596 -1.1578 39LEU CD263656 6.741 3.017 16.153 0.8482 -0.3271 -0.1401 39LEU HD2163657 6.699 3.120 16.154 2.9090 0.6537 3.0393 39LEU HD2263658 6.736 2.970 16.254 -1.4196 -0.5067 -0.2913 39LEU HD2363659 6.674 2.959 16.086 0.6902 -1.5680 1.0449 39LEU C63660 7.032 3.305 16.330 0.1136 0.2475 0.2709 39LEU O63661 6.981 3.338 16.440 0.2327 0.1501 -0.1418 40ILE N63662 7.151 3.349 16.296 0.4356 -0.0150 0.4127 40ILE HN63663 7.181 3.343 16.201 -1.0316 -4.0686 0.0021 40ILE CA63664 7.236 3.434 16.379 0.2513 0.3306 0.3627 40ILE HA63665 7.245 3.391 16.478 0.7513 0.2857 0.2967 40ILE CB63666 7.376 3.441 16.316 0.1461 1.0879 -0.5376 40ILE HB63667 7.367 3.443 16.206 1.3531 0.9234 -0.6474 40ILE CG263668 7.460 3.568 16.354 0.0865 -0.5206 -0.9426 40ILE HG2163669 7.560 3.557 16.309 0.6303 -1.2657 0.3778 40ILE HG2263670 7.465 3.574 16.465 -0.7651 -1.3690 -0.8399 40ILE HG2363671 7.413 3.658 16.309 -1.1391 -0.3632 0.5381 40ILE CG163672 7.471 3.322 16.348 0.7046 0.1161 -0.2524 40ILE HG1163673 7.481 3.315 16.458 -2.6073 -2.3805 0.0635 40ILE HG1263674 7.573 3.346 16.310 1.7070 2.3035 3.4193 40ILE CD63675 7.428 3.185 16.293 0.0961 -0.5141 -0.6793 40ILE HD163676 7.328 3.159 16.331 -0.0542 1.3495 0.2951 40ILE HD263677 7.505 3.107 16.314 0.4203 0.1974 0.9305 40ILE HD363678 7.419 3.202 16.183 0.2206 3.1163 -0.2489 40ILE C63679 7.182 3.573 16.417 -0.3986 0.0124 0.5157 40ILE O63680 7.208 3.623 16.525 0.2964 0.0682 0.0739 41ALA N63681 7.115 3.646 16.327 -0.1697 -0.6621 0.1289 41ALA HN63682 7.113 3.602 16.238 -0.8404 -1.1825 0.3873 41ALA CA63683 7.054 3.776 16.347 0.4047 -0.3750 -0.7744 41ALA HA63684 7.129 3.845 16.383 0.4913 -1.1821 0.7088 41ALA CB63685 7.007 3.813 16.202 -0.0510 0.2508 0.6176 41ALA HB163686 6.955 3.910 16.187 -1.1669 -0.4787 -0.3473 41ALA HB263687 6.950 3.733 16.151 -1.2743 1.0449 0.7137 41ALA HB363688 7.098 3.820 16.139 -1.4744 0.7329 -1.4627 41ALA C63689 6.941 3.771 16.451 0.0042 -0.0551 0.6364 41ALA O63690 6.938 3.857 16.527 0.0063 -0.3246 -0.6696 42GLU N63691 6.849 3.669 16.448 -0.2086 -0.4516 -0.1182 42GLU HN63692 6.834 3.619 16.363 -0.0287 2.9380 -2.3081 42GLU CA63693 6.765 3.634 16.566 -0.5761 0.8139 0.2555 42GLU HA63694 6.712 3.723 16.594 1.4409 2.3325 -0.4679 42GLU CB63695 6.674 3.515 16.533 0.0387 0.6340 -0.2989 42GLU HB163696 6.600 3.490 16.611 1.3019 -1.5747 0.2761 42GLU HB263697 6.725 3.418 16.513 -2.6202 -0.4826 -2.4013 42GLU CG63698 6.581 3.549 16.409 -0.1288 -0.1699 -0.7137 42GLU HG163699 6.516 3.462 16.389 1.4160 -1.1674 -1.6601 42GLU HG263700 6.635 3.577 16.316 -0.5938 -0.4063 -1.0560 42GLU CD63701 6.485 3.668 16.440 0.5314 0.1159 -0.0344 42GLU OE163702 6.442 3.668 16.562 -0.0224 0.7112 0.0652 42GLU OE263703 6.450 3.750 16.356 -0.0452 0.4642 0.4242 42GLU C63704 6.829 3.594 16.699 -0.0065 -0.2778 0.7271 42GLU O63705 6.795 3.642 16.807 -0.1115 -0.0522 -0.2939 43PHE N63706 6.937 3.514 16.691 0.0306 0.5080 0.0922 43PHE HN63707 6.959 3.474 16.603 0.8881 0.1775 0.4508 43PHE CA63708 7.009 3.468 16.804 0.1175 -0.4408 0.2851 43PHE HA63709 6.935 3.421 16.867 -0.0853 -1.4550 -0.6848 43PHE CB63710 7.110 3.357 16.768 0.2825 -0.1078 0.8441 43PHE HB163711 7.168 3.393 16.680 -0.7611 -2.0983 -0.7385 43PHE HB263712 7.068 3.257 16.748 0.6952 -0.4566 1.6686 43PHE CG63713 7.220 3.334 16.870 0.0134 0.4981 0.2168 43PHE CD163714 7.180 3.281 16.990 0.1210 0.0188 0.8482 43PHE HD163715 7.076 3.255 16.997 0.0604 0.3448 1.1880 43PHE CE163716 7.269 3.271 17.098 0.0495 -0.0584 0.6167 43PHE HE163717 7.241 3.227 17.192 -1.1068 0.3456 0.4729 43PHE CZ63718 7.407 3.298 17.073 -0.1267 0.6516 -0.5864 43PHE HZ63719 7.486 3.267 17.140 0.3837 1.7094 -0.6786 43PHE CD263720 7.356 3.375 16.847 -0.5291 -0.1316 0.2819 43PHE HD263721 7.391 3.423 16.757 -1.3260 0.5737 0.3376 43PHE CE263722 7.450 3.353 16.949 0.3246 0.0246 -0.5227 43PHE HE263723 7.552 3.388 16.944 0.4400 1.3018 4.6615 43PHE C63724 7.078 3.584 16.883 0.7452 -0.0314 0.9990 43PHE O63725 7.056 3.599 17.003 -0.5447 -0.2948 0.8592 44ILE N63726 7.151 3.674 16.809 0.2915 -0.1328 0.0275 44ILE HN63727 7.157 3.648 16.713 -0.8446 -1.7033 0.3412 44ILE CA63728 7.204 3.791 16.864 0.3557 -0.2227 0.1378 44ILE HA63729 7.250 3.753 16.955 -1.1308 -0.5143 0.8015 44ILE CB63730 7.316 3.857 16.769 0.2059 0.1864 -0.4543 44ILE HB63731 7.267 3.889 16.674 3.3649 2.9901 -1.3172 44ILE CG263732 7.375 3.982 16.847 0.1655 -0.1160 0.7940 44ILE HG2163733 7.395 3.950 16.951 0.3233 0.1431 0.8448 44ILE HG2263734 7.309 4.072 16.846 0.1406 -0.1344 0.4606 44ILE HG2363735 7.473 4.009 16.803 0.2141 -0.2027 0.8511 44ILE CG163736 7.441 3.765 16.729 -0.1744 0.0141 0.6904 44ILE HG1163737 7.517 3.822 16.672 -0.6321 -0.5164 -0.4826 44ILE HG1263738 7.403 3.686 16.661 -2.3597 -0.2757 2.1384 44ILE CD63739 7.511 3.698 16.844 -0.0987 -0.1977 0.0897 44ILE HD163740 7.562 3.769 16.913 1.7860 -1.7509 0.3930 44ILE HD263741 7.591 3.630 16.810 0.1655 0.0611 0.1880 44ILE HD363742 7.436 3.641 16.903 -2.2003 0.4901 -1.7762 44ILE C63743 7.099 3.896 16.907 0.5646 0.0677 0.6892 44ILE O63744 7.104 3.957 17.014 0.5178 0.3448 0.8301 45ALA N63745 6.994 3.917 16.827 -0.5780 -0.1076 -0.3100 45ALA HN63746 6.991 3.866 16.741 1.5312 0.5522 -0.8313 45ALA CA63747 6.895 4.022 16.857 -0.3144 -0.1023 -0.1375 45ALA HA63748 6.949 4.115 16.870 -0.0196 0.0305 -2.0651 45ALA CB63749 6.799 4.046 16.746 -0.0286 -0.8037 -1.0694 45ALA HB163750 6.736 3.955 16.733 -1.4011 -0.2678 1.2581 45ALA HB263751 6.865 4.062 16.659 1.7238 0.2939 0.3932 45ALA HB363752 6.723 4.127 16.752 -0.7658 -1.5259 -0.1953 45ALA C63753 6.812 3.984 16.983 0.1260 -0.3630 0.4964 45ALA O63754 6.779 4.067 17.074 0.2108 -0.4415 0.0596 46THR N63755 6.776 3.852 16.995 -0.1533 -0.3855 0.0256 46THR HN63756 6.801 3.787 16.924 -0.4583 2.1188 -2.5779 46THR CA63757 6.714 3.796 17.115 0.2107 0.5552 -0.2432 46THR HA63758 6.626 3.857 17.129 1.4754 2.0923 1.4864 46THR CB63759 6.666 3.654 17.111 0.0993 -0.0553 -0.0110 46THR HB63760 6.756 3.588 17.108 0.2593 0.1219 0.7361 46THR OG163761 6.590 3.635 16.994 -0.7101 0.3225 0.1214 46THR HG163762 6.648 3.626 16.917 -2.9299 0.5599 -1.6733 46THR CG263763 6.584 3.617 17.233 -0.1289 0.0499 -0.3361 46THR HG2163764 6.503 3.688 17.258 2.5875 3.2479 0.1964 46THR HG2263765 6.638 3.595 17.327 -1.2857 0.0596 0.3431 46THR HG2363766 6.533 3.521 17.207 0.1647 -0.6363 1.4944 46THR C63767 6.804 3.806 17.236 0.0065 0.0064 0.0697 46THR O63768 6.754 3.841 17.337 0.3140 -0.3297 -0.5722 47LEU N63769 6.941 3.783 17.229 -0.5191 -0.0037 0.0100 47LEU HN63770 6.984 3.755 17.144 0.6099 1.8338 -0.0757 47LEU CA63771 7.039 3.795 17.340 -0.2687 -0.9773 0.0297 47LEU HA63772 7.017 3.744 17.432 1.7278 1.9516 2.3174 47LEU CB63773 7.174 3.758 17.283 -0.2723 0.0492 -0.1462 47LEU HB163774 7.212 3.822 17.200 -0.4536 1.3772 0.7678 47LEU HB263775 7.152 3.654 17.249 -2.0326 0.7633 -1.3220 47LEU CG63776 7.295 3.746 17.369 -0.3359 0.0874 -0.5592 47LEU HG63777 7.261 3.701 17.465 -1.5754 -0.2181 -1.1222 47LEU CD163778 7.390 3.658 17.285 -1.2427 0.0458 1.0612 47LEU HD1163779 7.421 3.715 17.195 2.1223 -1.2579 1.2438 47LEU HD1263780 7.350 3.559 17.254 1.0454 -0.8401 0.6805 47LEU HD1363781 7.484 3.640 17.342 -0.3189 -0.2728 -0.5030 47LEU CD263782 7.373 3.876 17.404 -0.6068 -0.2342 0.9569 47LEU HD2163783 7.403 3.926 17.310 0.7776 1.6348 2.3138 47LEU HD2263784 7.460 3.849 17.467 -1.6524 -1.3094 2.0000 47LEU HD2363785 7.311 3.949 17.460 -0.9609 1.2550 -1.2649 47LEU C63786 7.053 3.942 17.378 -0.5323 -0.4075 -0.1803 47LEU O63787 7.047 3.974 17.497 0.0570 -0.0897 0.1466 48LEU N63788 7.046 4.033 17.283 -0.4041 0.0941 -0.0392 48LEU HN63789 7.043 4.010 17.186 0.0642 0.9153 -0.2613 48LEU CA63790 7.060 4.174 17.315 0.2152 -0.0469 0.3557 48LEU HA63791 7.150 4.192 17.372 1.9927 -3.0320 -1.2549 48LEU CB63792 7.091 4.263 17.183 -0.7355 0.6672 0.2284 48LEU HB163793 7.100 4.363 17.231 -2.0956 0.6399 0.5977 48LEU HB263794 7.006 4.257 17.112 -1.8930 0.2318 1.5972 48LEU CG63795 7.227 4.244 17.113 -0.1723 -0.3470 0.8929 48LEU HG63796 7.245 4.138 17.084 0.1404 -0.4076 1.3045 48LEU CD163797 7.226 4.322 16.980 1.2713 0.2493 -0.4981 48LEU HD1163798 7.328 4.308 16.938 1.4402 1.0650 -0.3719 48LEU HD1263799 7.221 4.430 17.003 2.0265 -0.1008 1.5180 48LEU HD1363800 7.144 4.295 16.909 1.0257 -0.0951 -0.0864 48LEU CD263801 7.346 4.284 17.206 0.6727 -0.2445 -0.1909 48LEU HD2163802 7.444 4.262 17.159 0.8112 -1.3361 0.5921 48LEU HD2263803 7.333 4.212 17.289 -1.1317 0.1897 -0.0492 48LEU HD2363804 7.344 4.388 17.246 0.5381 0.3797 -1.7596 48LEU C63805 6.929 4.227 17.385 0.3424 -0.0493 -0.0271 48LEU O63806 6.937 4.294 17.486 -0.4384 0.2904 0.4088 49PHE N63807 6.813 4.185 17.332 0.5132 0.2023 0.2067 49PHE HN63808 6.812 4.145 17.241 0.4154 2.4290 -0.8266 49PHE CA63809 6.685 4.213 17.395 -0.1866 -0.4415 0.8933 49PHE HA63810 6.664 4.318 17.410 0.6880 -0.4389 2.3655 49PHE CB63811 6.577 4.147 17.316 -0.2041 0.7097 -1.7059 49PHE HB163812 6.596 4.038 17.317 -2.2697 0.2894 0.6007 49PHE HB263813 6.596 4.175 17.210 -1.5896 -0.1165 -2.1943 49PHE CG63814 6.429 4.172 17.351 -0.0332 0.0796 0.1546 49PHE CD163815 6.387 4.302 17.371 0.1472 -0.4417 -0.2167 49PHE HD163816 6.459 4.382 17.374 0.6290 -0.8887 2.1024 49PHE CE163817 6.254 4.338 17.384 0.2505 -0.0004 -0.3434 49PHE HE163818 6.235 4.444 17.394 3.0704 0.5994 -0.5284 49PHE CZ63819 6.156 4.240 17.379 -0.0540 0.2638 -0.2772 49PHE HZ63820 6.051 4.267 17.383 0.7105 3.8120 -0.7875 49PHE CD263821 6.329 4.073 17.344 -0.8617 -0.1776 -0.1568 49PHE HD263822 6.368 3.974 17.326 -1.1809 -0.4376 0.5426 49PHE CE263823 6.189 4.107 17.353 -1.1434 0.0813 -0.4319 49PHE HE263824 6.119 4.026 17.368 -0.1697 -0.6630 0.2301 49PHE C63825 6.672 4.164 17.535 -0.6798 -0.2113 -0.2783 49PHE O63826 6.624 4.233 17.621 -0.5675 0.0500 -0.0921 50LEU N63827 6.711 4.039 17.561 -0.5653 -0.3032 0.2666 50LEU HN63828 6.747 3.987 17.483 0.9444 1.1354 -0.0511 50LEU CA63829 6.714 3.974 17.691 -0.8102 -0.0743 0.5763 50LEU HA63830 6.619 3.992 17.738 -1.6293 -0.2482 -0.9554 50LEU CB63831 6.715 3.823 17.676 0.0234 -0.4934 -0.5213 50LEU HB163832 6.758 3.775 17.766 0.9710 0.6230 -0.3549 50LEU HB263833 6.790 3.791 17.601 0.5958 -0.8160 0.1836 50LEU CG63834 6.570 3.767 17.672 -0.0322 0.0149 -0.3702 50LEU HG63835 6.576 3.656 17.669 0.9811 -0.0873 2.3598 50LEU CD163836 6.501 3.776 17.810 -0.1030 -0.1056 -0.1288 50LEU HD1163837 6.397 3.738 17.801 -0.0992 0.0805 -1.1290 50LEU HD1263838 6.498 3.874 17.862 -0.8990 -0.4114 0.4229 50LEU HD1363839 6.540 3.694 17.874 1.3235 -1.1787 -2.2498 50LEU CD263840 6.494 3.826 17.546 0.0177 0.1486 -0.5599 50LEU HD2163841 6.565 3.806 17.464 2.5745 -1.3476 1.8390 50LEU HD2263842 6.482 3.936 17.552 0.4790 0.2117 -0.7670 50LEU HD2363843 6.394 3.779 17.531 0.0940 -1.0347 2.0280 50LEU C63844 6.821 4.020 17.789 0.7906 0.0955 -0.4417 50LEU O63845 6.797 4.022 17.912 0.5895 -0.5050 -0.0432 51TYR N63846 6.932 4.071 17.744 -0.1295 -0.3572 0.1631 51TYR HN63847 6.947 4.068 17.645 -1.7991 -0.4456 -0.1156 51TYR CA63848 7.022 4.155 17.827 0.2018 0.3712 0.5382 51TYR HA63849 7.038 4.094 17.915 0.1025 -1.1723 -0.4802 51TYR CB63850 7.162 4.184 17.758 -0.3607 0.3738 -0.3066 51TYR HB163851 7.143 4.223 17.655 -0.0335 0.3524 -0.3759 51TYR HB263852 7.224 4.093 17.744 1.4758 1.7348 -1.6582 51TYR CG63853 7.251 4.286 17.833 -0.4680 -0.0755 0.1793 51TYR CD163854 7.315 4.245 17.949 0.1446 -0.6599 0.4174 51TYR HD163855 7.300 4.144 17.984 0.4111 -0.9333 -0.2510 51TYR CE163856 7.378 4.343 18.031 -0.2055 -0.4125 -0.0045 51TYR HE163857 7.432 4.301 18.114 0.2211 0.9917 0.4705 51TYR CZ63858 7.375 4.475 17.989 -0.8395 -0.3690 -0.5192 51TYR OH63859 7.453 4.567 18.067 0.4218 0.0592 0.2351 51TYR HH63860 7.428 4.659 18.053 1.2296 0.6026 2.0270 51TYR CD263861 7.254 4.422 17.789 0.5143 0.5073 -0.8477 51TYR HD263862 7.203 4.448 17.698 -1.2658 1.5881 0.3957 51TYR CE263863 7.316 4.517 17.873 0.2070 0.4842 0.2510 51TYR HE263864 7.336 4.616 17.836 -1.6439 0.7209 -0.2179 51TYR C63865 6.966 4.280 17.877 -0.3792 0.0724 -0.3052 51TYR O63866 6.954 4.301 17.998 0.1377 -0.0465 -0.9746 52VAL N63867 6.922 4.372 17.792 -0.2529 0.1107 0.6939 52VAL HN63868 6.921 4.355 17.693 1.7215 -1.5922 0.9020 52VAL CA63869 6.882 4.506 17.826 0.0909 -0.2017 0.0365 52VAL HA63870 6.966 4.544 17.883 -1.2926 1.9434 0.7213 52VAL CB63871 6.860 4.594 17.707 0.4052 0.0476 -0.0018 52VAL HB63872 6.797 4.548 17.627 0.8002 0.2121 -0.4111 52VAL CG163873 6.769 4.720 17.746 0.2942 0.6664 -0.5907 52VAL HG1163874 6.782 4.790 17.661 3.3091 0.0665 -0.7440 52VAL HG1263875 6.803 4.772 17.839 0.1162 2.2947 -1.3948 52VAL HG1363876 6.660 4.709 17.763 0.2863 0.6244 -0.6695 52VAL CG263877 6.996 4.628 17.642 0.2058 0.4841 -0.8567 52VAL HG2163878 6.979 4.694 17.554 -3.5224 0.4516 -0.3092 52VAL HG2263879 7.039 4.538 17.593 -1.3790 -1.1135 0.5472 52VAL HG2363880 7.063 4.668 17.721 -2.7585 -0.4451 2.4004 52VAL C63881 6.759 4.501 17.922 0.2077 0.2396 -0.5063 52VAL O63882 6.745 4.569 18.026 0.4892 0.4923 -0.7625 53THR N63883 6.661 4.418 17.883 0.4039 0.8867 -0.4010 53THR HN63884 6.659 4.359 17.802 1.4414 0.6500 -0.2650 53THR CA63885 6.528 4.413 17.961 -0.1768 0.5530 -0.0330 53THR HA63886 6.490 4.514 17.960 -0.3835 0.4767 0.1008 53THR CB63887 6.430 4.325 17.891 -0.5159 0.0662 0.1849 53THR HB63888 6.335 4.305 17.945 0.2776 -1.1732 1.2038 53THR OG163889 6.486 4.196 17.865 -0.3890 0.2033 0.3799 53THR HG163890 6.522 4.199 17.776 0.7896 -2.6301 0.6426 53THR CG263891 6.391 4.403 17.766 0.9098 -0.3416 0.2272 53THR HG2163892 6.318 4.349 17.702 0.9482 1.3317 -1.3162 53THR HG2263893 6.473 4.441 17.702 -0.2864 1.9245 -0.0771 53THR HG2363894 6.332 4.494 17.789 0.5255 -0.8168 1.1447 53THR C63895 6.542 4.368 18.108 0.4818 0.5522 0.3040 53THR O63896 6.507 4.433 18.207 0.3592 -0.0907 0.2019 54VAL N63897 6.600 4.247 18.127 0.9544 0.0435 -0.6981 54VAL HN63898 6.616 4.190 18.046 -0.7633 -0.9941 -0.3545 54VAL CA63899 6.640 4.194 18.253 -0.4860 0.4194 -0.0786 54VAL HA63900 6.551 4.193 18.314 -0.7759 -1.3213 -0.4941 54VAL CB63901 6.680 4.049 18.247 1.2953 0.9776 -0.3152 54VAL HB63902 6.779 4.038 18.198 -0.0690 1.4605 -3.4322 54VAL CG163903 6.678 3.988 18.393 0.0413 0.0399 0.1903 54VAL HG1163904 6.762 4.035 18.449 -0.6947 2.6730 -0.7579 54VAL HG1263905 6.690 3.877 18.394 0.0988 0.0211 2.0209 54VAL HG1363906 6.582 4.014 18.442 -0.1768 -1.1453 0.4348 54VAL CG263907 6.570 3.974 18.167 -0.5386 0.4943 -0.0888 54VAL HG2163908 6.463 4.001 18.182 -1.0760 -0.6994 -1.5321 54VAL HG2263909 6.575 3.865 18.186 0.2119 0.1140 -2.2578 54VAL HG2363910 6.606 3.990 18.064 4.8002 -1.2713 1.1553 54VAL C63911 6.739 4.277 18.328 0.1204 -0.0838 -0.2309 54VAL O63912 6.727 4.304 18.450 -0.3311 0.4755 0.2655 55ALA N63913 6.844 4.331 18.265 -0.3656 0.1061 -0.9493 55ALA HN63914 6.863 4.318 18.168 0.0863 -1.8023 -0.6598 55ALA CA63915 6.942 4.412 18.344 -0.1493 -0.1388 -0.4827 55ALA HA63916 6.967 4.343 18.423 -2.0381 -0.1885 0.1280 55ALA CB63917 7.054 4.460 18.245 -0.0974 -0.1888 -0.7668 55ALA HB163918 7.003 4.521 18.168 0.9285 -0.1446 -1.4224 55ALA HB263919 7.097 4.370 18.197 -0.4692 0.7211 -2.8879 55ALA HB363920 7.138 4.515 18.292 -0.1847 -2.2956 2.1700 55ALA C63921 6.876 4.540 18.413 -0.4918 0.5075 0.9971 55ALA O63922 6.899 4.583 18.526 0.1673 1.0403 -0.8445 56THR N63923 6.785 4.600 18.331 -0.0262 0.3928 -0.3816 56THR HN63924 6.776 4.570 18.236 -0.8476 -1.3695 0.2077 56THR CA63925 6.694 4.708 18.376 -0.0806 0.4610 0.1804 56THR HA63926 6.761 4.784 18.413 -0.1779 0.1902 0.9380 56THR CB63927 6.595 4.757 18.271 0.4123 0.5773 -0.1308 56THR HB63928 6.517 4.683 18.244 0.7772 -0.1519 0.7636 56THR OG163929 6.658 4.791 18.152 -0.1607 -0.2278 0.1718 56THR HG163930 6.688 4.710 18.111 -0.2363 0.1340 -0.6126 56THR CG263931 6.531 4.888 18.319 -0.2178 0.5429 0.2154 56THR HG2163932 6.462 4.939 18.248 0.1550 -0.8575 -1.1960 56THR HG2263933 6.612 4.964 18.321 2.4533 -2.1419 2.3214 56THR HG2363934 6.477 4.878 18.416 1.2575 -0.3308 0.9734 56THR C63935 6.612 4.664 18.495 -0.2839 -0.2746 -0.2955 56THR O63936 6.601 4.737 18.596 -0.4664 -0.5657 -0.0869 57VAL N63937 6.543 4.551 18.494 -0.1365 0.0327 0.2824 57VAL HN63938 6.531 4.498 18.411 -0.2951 -0.0840 0.3798 57VAL CA63939 6.479 4.492 18.609 0.7541 -1.0391 0.2907 57VAL HA63940 6.394 4.556 18.627 -0.0877 -1.6248 -1.3661 57VAL CB63941 6.410 4.363 18.586 -1.4750 0.2852 0.1653 57VAL HB63942 6.482 4.285 18.551 -0.1185 1.6356 -0.1721 57VAL CG163943 6.347 4.307 18.717 0.0642 0.5678 0.1437 57VAL HG1163944 6.407 4.271 18.803 -1.4963 0.0003 1.0455 57VAL HG1263945 6.276 4.227 18.688 -0.8871 1.5678 -0.3591 57VAL HG1363946 6.284 4.385 18.767 -1.8803 -0.9899 0.2505 57VAL CG263947 6.309 4.378 18.484 0.8111 -0.6869 -0.3312 57VAL HG2163948 6.218 4.414 18.538 2.5606 1.6516 1.2416 57VAL HG2263949 6.272 4.279 18.448 -2.8478 0.6472 -0.6679 57VAL HG2363950 6.324 4.446 18.397 1.2902 -0.0976 0.2043 57VAL C63951 6.563 4.486 18.734 -0.7551 0.3843 0.7678 57VAL O63952 6.526 4.541 18.834 0.5264 0.7951 0.1716 58ILE N63953 6.685 4.431 18.719 0.3317 0.2420 0.0630 58ILE HN63954 6.705 4.390 18.630 -0.8548 1.2488 -0.7212 58ILE CA63955 6.781 4.415 18.825 -0.3853 0.2975 0.0045 58ILE HA63956 6.726 4.374 18.908 -0.9511 1.6575 0.3189 58ILE CB63957 6.897 4.323 18.778 -0.2354 0.5300 0.0899 58ILE HB63958 6.939 4.361 18.683 -0.2360 -0.9323 -0.5210 58ILE CG263959 7.005 4.324 18.889 -0.2302 -0.7452 0.7184 58ILE HG2163960 6.952 4.297 18.983 0.4679 -2.1819 0.7120 58ILE HG2263961 7.062 4.419 18.884 -0.4209 -0.6825 -1.6266 58ILE HG2363962 7.088 4.255 18.865 3.4784 4.2291 -2.7428 58ILE CG163963 6.863 4.178 18.735 -0.6905 0.0893 -0.5757 58ILE HG1163964 6.961 4.131 18.713 -1.4431 -0.5971 -2.7342 58ILE HG1263965 6.808 4.173 18.638 -3.3269 1.1467 0.7599 58ILE CD63966 6.790 4.098 18.843 -0.1551 -0.2472 -0.8577 58ILE HD163967 6.832 4.112 18.945 -1.8827 -3.4674 0.4388 58ILE HD263968 6.793 3.988 18.824 2.5225 -0.0252 -2.1907 58ILE HD363969 6.685 4.131 18.835 0.0093 0.2807 -0.8643 58ILE C63970 6.831 4.544 18.882 -0.2037 -0.2309 -0.4648 58ILE O63971 6.840 4.573 19.001 -1.0485 0.2336 0.2466 59GLY N63972 6.858 4.645 18.795 0.4613 -0.2303 -0.2284 59GLY HN63973 6.866 4.619 18.700 0.3477 0.8013 -0.5296 59GLY CA63974 6.887 4.781 18.839 -0.4256 0.2977 -0.0210 59GLY HA163975 6.911 4.826 18.743 1.3793 0.3570 0.4355 59GLY HA263976 6.974 4.786 18.901 0.7481 1.6005 -1.6803 59GLY C63977 6.773 4.856 18.898 0.7750 -0.1499 0.1143 59GLY O63978 6.788 4.925 19.002 0.7016 -0.1061 0.0464 60HSD N63979 6.651 4.844 18.847 0.2931 0.1610 0.8949 60HSD HN63980 6.644 4.771 18.779 0.1045 -1.0356 2.1603 60HSD CA63981 6.528 4.905 18.902 -0.0553 -0.1539 -0.1001 60HSD HA63982 6.544 5.012 18.904 0.7630 -0.2788 0.1339 60HSD CB63983 6.410 4.872 18.802 -0.3430 0.0428 -0.4888 60HSD HB163984 6.435 4.770 18.767 0.0146 -1.0582 2.6535 60HSD HB263985 6.416 4.952 18.725 0.7359 1.1465 0.7070 60HSD ND163986 6.220 4.980 18.943 -0.4265 -0.4914 0.2533 60HSD HD163987 6.260 5.071 18.941 1.3944 -1.2533 -2.2001 60HSD CG63988 6.270 4.877 18.871 -0.0243 -0.7357 0.3570 60HSD CE163989 6.103 4.941 18.991 0.6987 0.5169 -0.0698 60HSD HE163990 6.027 5.009 19.032 -1.4541 -0.7488 -1.7460 60HSD NE263991 6.072 4.813 18.956 0.1880 -0.6894 0.3270 60HSD CD263992 6.178 4.779 18.876 0.8006 0.4615 0.5462 60HSD HD263993 6.196 4.680 18.836 -0.0131 0.1957 0.8197 60HSD C63994 6.490 4.852 19.036 0.5124 0.9088 0.2971 60HSD O63995 6.463 4.917 19.132 -0.0875 -0.1610 0.3197 61LYS N63996 6.496 4.716 19.055 -0.0474 -0.5932 0.1846 61LYS HN63997 6.528 4.659 18.979 1.6533 1.5025 -0.8063 61LYS CA63998 6.475 4.659 19.189 0.5278 -0.4549 0.4454 61LYS HA63999 6.384 4.684 19.241 0.9434 2.1682 0.0322 61LYS CB64000 6.462 4.505 19.169 0.1572 0.0642 -0.5659 61LYS HB164001 6.460 4.460 19.271 -1.6353 -0.1517 -0.6588 61LYS HB264002 6.545 4.466 19.107 -0.8628 -4.2360 0.4587 61LYS CG64003 6.325 4.461 19.122 0.3825 -0.8352 0.5689 61LYS HG164004 6.300 4.505 19.023 -1.7773 -1.0303 0.9763 61LYS HG264005 6.246 4.495 19.192 -1.3861 0.8510 -2.0652 61LYS CD64006 6.302 4.308 19.113 -0.2083 0.7580 -0.2058 61LYS HD164007 6.328 4.262 19.211 0.0639 0.7754 -0.2702 61LYS HD264008 6.374 4.269 19.037 0.4567 -0.3676 0.9591 61LYS CE64009 6.157 4.257 19.093 0.0576 0.6519 -0.7392 61LYS HE164010 6.154 4.146 19.082 -0.9873 0.7496 -1.5830 61LYS HE264011 6.120 4.313 19.005 -2.0336 0.6142 0.0691 61LYS NZ64012 6.070 4.283 19.211 0.3787 -0.3734 -0.5468 61LYS HZ164013 5.977 4.237 19.196 -0.8481 0.9921 2.1753 61LYS HZ264014 6.046 4.380 19.240 -0.7991 -0.4172 -1.3033 61LYS HZ364015 6.106 4.221 19.286 -1.2239 -2.3805 -1.3179 61LYS C64016 6.594 4.675 19.290 0.4551 0.4952 0.7403 61LYS O64017 6.561 4.677 19.404 -0.3430 -0.4878 -0.1440 62LYS N64018 6.725 4.691 19.255 0.4138 -0.3818 -0.0836 62LYS HN64019 6.758 4.669 19.164 -1.6949 1.9740 -1.5351 62LYS CA64020 6.821 4.717 19.360 -0.1170 -0.5371 -0.3165 62LYS HA64021 6.797 4.651 19.442 -1.4780 -0.0835 -0.3226 62LYS CB64022 6.960 4.684 19.309 0.1664 -0.0985 -0.0593 62LYS HB164023 6.953 4.579 19.272 -0.4273 -0.2116 0.3635 62LYS HB264024 7.024 4.674 19.400 -0.7487 -1.3127 0.4852 62LYS CG64025 7.033 4.774 19.211 0.5209 0.3336 -0.0123 62LYS HG164026 7.030 4.879 19.248 -0.2129 0.5150 -0.5721 62LYS HG264027 6.970 4.777 19.119 0.9899 -1.4716 -0.4167 62LYS CD64028 7.170 4.708 19.163 -0.2250 -0.2637 0.0940 62LYS HD164029 7.232 4.758 19.086 5.3031 -1.4854 3.2335 62LYS HD264030 7.147 4.607 19.122 -1.7605 1.4301 -3.6943 62LYS CE64031 7.273 4.700 19.281 0.0591 -1.0774 -0.0644 62LYS HE164032 7.368 4.653 19.251 -0.7679 -2.1782 -1.0578 62LYS HE264033 7.229 4.649 19.370 -1.5093 1.9281 1.0287 62LYS NZ64034 7.309 4.838 19.320 0.2143 -0.3662 0.5637 62LYS HZ164035 7.233 4.890 19.369 0.0545 1.3686 -1.4241 62LYS HZ264036 7.347 4.887 19.237 -0.6492 -1.7276 -0.6970 62LYS HZ364037 7.387 4.818 19.386 -0.8409 -0.6654 1.7715 62LYS C64038 6.810 4.855 19.410 -0.0879 -0.3543 0.2978 62LYS O64039 6.865 4.886 19.516 -0.0349 -1.0350 -0.4713 63ASN N64040 6.738 4.948 19.341 -0.4800 -0.6561 0.0859 63ASN HN64041 6.693 4.913 19.259 0.3945 0.2221 -0.7956 63ASN CA64042 6.721 5.088 19.377 -0.0979 -0.1338 -0.4468 63ASN HA64043 6.818 5.136 19.371 -0.0825 -0.1419 -0.2682 63ASN CB64044 6.618 5.146 19.276 -0.5978 0.8537 -0.1128 63ASN HB164045 6.520 5.103 19.306 -0.1333 -0.3173 -0.2350 63ASN HB264046 6.635 5.111 19.172 -0.6771 -0.1793 0.2095 63ASN CG64047 6.618 5.295 19.280 0.1497 0.3008 -0.3946 63ASN OD164048 6.709 5.364 19.324 0.2373 0.2239 0.0321 63ASN ND264049 6.497 5.353 19.252 -0.4383 0.2874 1.2055 63ASN HD2164050 6.473 5.449 19.266 -1.8821 0.5715 -2.2167 63ASN HD2264051 6.427 5.301 19.202 0.4855 -0.7538 0.9586 63ASN C64052 6.669 5.108 19.521 -0.1585 0.6956 -0.1295 63ASN O64053 6.576 5.040 19.567 -0.5793 -0.1018 -0.1978 64GLN N64054 6.720 5.213 19.593 0.0619 -0.2566 0.6136 64GLN HN64055 6.793 5.262 19.547 0.0840 -0.8681 -0.0274 64GLN CA64056 6.685 5.250 19.727 0.3276 -0.2282 0.2984 64GLN HA64057 6.597 5.197 19.759 -0.5030 0.5408 -0.6513 64GLN CB64058 6.811 5.234 19.811 0.0102 -0.5008 -0.4045 64GLN HB164059 6.794 5.248 19.920 0.4578 -0.8801 -0.2799 64GLN HB264060 6.886 5.314 19.791 -1.9617 2.0605 1.6524 64GLN CG64061 6.884 5.102 19.806 -0.3532 0.5940 0.2220 64GLN HG164062 6.971 5.104 19.875 0.1543 0.1825 -0.3887 64GLN HG264063 6.914 5.084 19.701 0.2159 0.6594 0.3679 64GLN CD64064 6.808 4.973 19.860 0.8269 -0.4502 -0.1439 64GLN OE164065 6.807 4.961 19.980 -0.0881 -0.2686 -0.1927 64GLN NE264066 6.759 4.889 19.769 0.3749 0.2757 0.2807 64GLN HE2164067 6.709 4.809 19.802 -0.7841 1.4735 1.5737 64GLN HE2264068 6.769 4.918 19.674 0.3690 -3.0860 -0.8694 64GLN C64069 6.632 5.391 19.736 -0.9717 0.0209 0.0321 64GLN O64070 6.568 5.425 19.833 0.0304 -0.4132 -0.0384 65ASP N64071 6.670 5.469 19.637 -0.3980 0.1937 0.1463 65ASP HN64072 6.717 5.433 19.556 0.1896 -0.0121 0.5688 65ASP CA64073 6.632 5.609 19.623 0.0252 0.3868 0.4688 65ASP HA64074 6.614 5.644 19.724 1.8663 1.0205 0.6061 65ASP CB64075 6.743 5.696 19.559 -0.6647 -0.0296 -0.7256 65ASP HB164076 6.755 5.671 19.451 0.4326 0.5547 -0.7530 65ASP HB264077 6.836 5.669 19.613 -0.8632 1.3334 0.3518 65ASP CG64078 6.726 5.841 19.590 0.2299 -0.3582 -0.4633 65ASP OD164079 6.624 5.879 19.648 0.0142 0.4746 0.5845 65ASP OD264080 6.809 5.925 19.536 -0.4590 -0.3512 0.1677 65ASP C64081 6.500 5.622 19.546 0.2843 0.2434 0.0908 65ASP O64082 6.498 5.593 19.423 -0.1077 -0.6969 -0.2105 66ALA N64083 6.385 5.668 19.599 0.0341 0.1745 0.1907 66ALA HN64084 6.387 5.699 19.693 -0.4076 0.0143 0.2534 66ALA CA64085 6.269 5.714 19.522 -0.1839 -1.0660 -0.4267 66ALA HA64086 6.239 5.630 19.461 -0.5506 -2.0143 1.0051 66ALA CB64087 6.141 5.759 19.605 -0.6623 0.2113 0.1002 66ALA HB164088 6.056 5.775 19.535 0.1848 -2.1113 -1.5833 66ALA HB264089 6.166 5.848 19.666 -2.2050 -0.5814 1.9862 66ALA HB364090 6.126 5.672 19.671 3.4328 -0.3865 0.4579 66ALA C64091 6.300 5.831 19.420 0.0729 0.6518 0.6952 66ALA O64092 6.356 5.935 19.452 0.4539 -0.7213 0.0464 67CYS N64093 6.265 5.806 19.287 0.1243 -0.2318 -0.1963 67CYS HN64094 6.205 5.728 19.272 -3.2038 2.2036 -0.8843 67CYS CA64095 6.307 5.877 19.167 0.1876 0.0841 0.1599 67CYS HA64096 6.257 5.827 19.085 -0.9254 2.9400 -1.0580 67CYS CB64097 6.253 6.023 19.156 -0.7168 0.2510 -0.8201 67CYS HB164098 6.299 6.081 19.074 0.3504 -0.6182 -0.8560 67CYS HB264099 6.292 6.082 19.243 -1.4374 0.2372 -0.4839 67CYS SG64100 6.068 6.024 19.163 -0.2119 0.2857 0.0046 67CYS HG164101 6.061 6.017 19.031 3.0343 -0.4481 -0.1968 67CYS C64102 6.453 5.866 19.130 0.9605 -0.2209 -0.8015 67CYS O64103 6.496 5.919 19.026 -0.1846 0.0987 -0.6595 68GLY N64104 6.523 5.783 19.207 -0.1756 0.1188 -0.6372 68GLY HN64105 6.478 5.730 19.278 -0.2779 -1.5908 -1.9310 68GLY CA64106 6.662 5.754 19.164 0.1990 -0.3781 -0.6479 68GLY HA164107 6.715 5.726 19.254 -0.0188 1.8081 0.2199 68GLY HA264108 6.712 5.836 19.116 0.1326 -0.0648 -0.1910 68GLY C64109 6.676 5.647 19.067 0.3034 0.1053 -0.3405 68GLY O64110 6.790 5.607 19.033 -0.0032 -0.5619 0.1041 69GLY N64111 6.565 5.587 19.020 -0.2181 0.2531 -0.0157 69GLY HN64112 6.475 5.621 19.049 -0.1238 -0.3718 1.0521 69GLY CA64113 6.561 5.479 18.918 -0.8217 -0.0809 -0.1563 69GLY HA164114 6.531 5.392 18.974 1.7160 -0.1574 1.2658 69GLY HA264115 6.656 5.460 18.871 -1.0138 -2.5575 0.2933 69GLY C64116 6.452 5.491 18.817 0.1769 -0.1434 -1.0579 69GLY O64117 6.377 5.588 18.812 -0.0225 0.2278 0.1883 70VAL N64118 6.431 5.386 18.733 -0.5935 -0.4247 0.1669 70VAL HN64119 6.495 5.309 18.733 -1.5561 -1.2570 0.6092 70VAL CA64120 6.360 5.417 18.611 -0.3801 -0.5595 0.0119 70VAL HA64121 6.361 5.522 18.588 0.7927 -0.5420 0.1080 70VAL CB64122 6.420 5.356 18.487 0.2252 -0.0115 0.4768 70VAL HB64123 6.364 5.385 18.395 2.3373 -0.1743 -0.9511 70VAL CG164124 6.565 5.405 18.473 0.6143 -0.0968 0.1128 70VAL HG1164125 6.621 5.385 18.379 2.7825 -1.1492 1.5416 70VAL HG1264126 6.633 5.382 18.558 -0.0434 0.6890 0.8755 70VAL HG1364127 6.556 5.516 18.478 -1.2856 -0.2571 2.2090 70VAL CG264128 6.417 5.200 18.484 0.5152 -0.5080 -0.0540 70VAL HG2164129 6.448 5.152 18.389 0.5795 -2.0195 0.7007 70VAL HG2264130 6.316 5.156 18.498 -0.8935 1.8874 -1.8980 70VAL HG2364131 6.493 5.170 18.560 0.9977 1.3163 0.2351 70VAL C64132 6.215 5.371 18.634 0.1326 -0.6378 0.3822 70VAL O64133 6.134 5.395 18.544 0.2437 0.0301 -0.1639 71GLY N64134 6.180 5.301 18.754 0.2138 -0.1779 0.6759 71GLY HN64135 6.241 5.298 18.832 1.3454 -1.0815 -0.2015 71GLY CA64136 6.043 5.248 18.769 0.2534 0.0355 -0.3252 71GLY HA164137 5.977 5.332 18.751 -1.1855 -1.1674 -0.8294 71GLY HA264138 6.035 5.204 18.867 1.0723 0.6343 0.0275 71GLY C64139 6.004 5.140 18.679 0.4385 -0.4762 0.5292 71GLY O64140 6.081 5.093 18.593 -0.5973 0.3426 0.0771 72LEU N64141 5.878 5.098 18.681 0.1360 -0.2083 0.4080 72LEU HN64142 5.816 5.130 18.752 -0.8459 0.1156 -0.5471 72LEU CA64143 5.818 5.004 18.593 -0.1619 0.1988 -0.1664 72LEU HA64144 5.889 4.923 18.589 -0.3884 -0.2445 2.8938 72LEU CB64145 5.690 4.941 18.656 0.2140 -0.2064 -0.0090 72LEU HB164146 5.616 5.024 18.664 2.0174 1.3879 1.0165 72LEU HB264147 5.730 4.915 18.757 1.6224 -0.3925 -0.6052 72LEU CG64148 5.641 4.808 18.589 -0.6821 -0.4260 0.2258 72LEU HG64149 5.617 4.825 18.482 -0.7158 0.6101 0.3902 72LEU CD164150 5.752 4.700 18.593 0.2346 0.6931 0.3224 72LEU HD1164151 5.713 4.597 18.577 0.3995 0.7084 -0.2213 72LEU HD1264152 5.804 4.703 18.691 0.0610 3.3511 0.3954 72LEU HD1364153 5.834 4.708 18.518 -1.1165 -1.3901 -1.5008 72LEU CD264154 5.519 4.752 18.657 -0.3064 -0.2719 0.5731 72LEU HD2164155 5.535 4.719 18.762 1.0033 0.8336 0.7441 72LEU HD2264156 5.494 4.658 18.604 1.0034 0.7696 -2.0471 72LEU HD2364157 5.428 4.816 18.649 -0.3569 -0.4917 -1.0390 72LEU C64158 5.793 5.075 18.456 0.1205 -0.0980 -0.4877 72LEU O64159 5.793 5.002 18.353 0.2674 -0.0569 -0.2751 73LEU N64160 5.768 5.210 18.453 0.4975 0.6496 0.7582 73LEU HN64161 5.766 5.271 18.531 -1.0588 1.1886 0.3299 73LEU CA64162 5.750 5.277 18.321 0.1004 -0.2034 -0.0467 73LEU HA64163 5.666 5.229 18.273 -0.8279 0.3088 1.0522 73LEU CB64164 5.733 5.427 18.342 0.3102 0.3445 -0.1862 73LEU HB164165 5.831 5.474 18.364 1.6509 -3.0486 1.9806 73LEU HB264166 5.665 5.433 18.430 -2.9854 -0.2167 -2.4683 73LEU CG64167 5.673 5.500 18.226 0.3466 0.0165 -0.4716 73LEU HG64168 5.741 5.481 18.139 0.0851 4.0938 -1.7629 73LEU CD164169 5.529 5.450 18.198 0.4691 -0.3503 -0.0174 73LEU HD1164170 5.467 5.435 18.289 0.4750 1.9127 0.4297 73LEU HD1264171 5.524 5.355 18.142 -0.2047 -0.6569 0.5512 73LEU HD1364172 5.483 5.537 18.146 -0.4782 -1.7310 -1.6028 73LEU CD264173 5.672 5.650 18.255 -0.1149 -0.2514 0.1961 73LEU HD2164174 5.639 5.708 18.166 1.4456 -1.3994 -1.1925 73LEU HD2264175 5.771 5.689 18.285 0.3629 -1.8965 0.9019 73LEU HD2364176 5.608 5.680 18.340 1.0140 1.8535 0.3447 73LEU C64177 5.875 5.262 18.231 -0.6218 -0.5243 -0.2929 73LEU O64178 5.870 5.237 18.112 -0.3794 0.1835 -0.0408 74GLY N64179 5.999 5.289 18.296 0.2054 -1.0603 0.5151 74GLY HN64180 5.999 5.311 18.393 1.4191 -1.7342 0.6824 74GLY CA64181 6.128 5.258 18.231 0.3410 -1.2118 -0.7544 74GLY HA164182 6.212 5.279 18.296 0.0710 -0.4270 -0.6389 74GLY HA264183 6.139 5.331 18.152 -0.2957 1.7500 1.6774 74GLY C64184 6.149 5.121 18.183 -0.5933 0.5681 0.1634 74GLY O64185 6.210 5.092 18.081 0.1500 -0.4215 0.0514 75ILE N64186 6.100 5.023 18.262 0.2486 0.1457 -0.1941 75ILE HN64187 6.052 5.044 18.347 1.5285 0.1955 0.5305 75ILE CA64188 6.095 4.883 18.214 -0.0703 0.3770 -0.0182 75ILE HA64189 6.197 4.854 18.196 0.4956 0.2548 2.8197 75ILE CB64190 6.059 4.780 18.329 -0.0090 0.5013 -0.1683 75ILE HB64191 5.968 4.821 18.379 -0.1349 -0.7603 0.6750 75ILE CG264192 6.020 4.638 18.287 -0.4502 0.2464 -0.9356 75ILE HG2164193 6.011 4.574 18.377 3.4782 1.5121 0.5636 75ILE HG2264194 6.109 4.602 18.229 1.6394 1.4240 1.3439 75ILE HG2364195 5.938 4.644 18.212 -0.8559 -1.6258 -0.6885 75ILE CG164196 6.176 4.779 18.429 0.0555 0.5324 -0.2437 75ILE HG1164197 6.200 4.884 18.455 -2.8206 0.9911 0.9160 75ILE HG1264198 6.268 4.728 18.396 -0.3258 -1.5545 1.6781 75ILE CD64199 6.149 4.710 18.563 -0.9008 -0.3197 0.2951 75ILE HD164200 6.120 4.603 18.556 -2.4286 -0.2555 3.6295 75ILE HD264201 6.065 4.763 18.612 -1.2334 1.9714 -2.4710 75ILE HD364202 6.241 4.699 18.625 -0.8958 -3.2793 -0.0781 75ILE C64203 6.013 4.856 18.086 -0.0879 -0.5766 0.5819 75ILE O64204 6.052 4.790 17.990 -0.2055 0.8007 -0.7350 76ALA N64205 5.891 4.916 18.080 0.3580 -0.1306 -0.1032 76ALA HN64206 5.864 4.964 18.163 1.2896 0.0971 0.0823 76ALA CA64207 5.806 4.898 17.966 0.1470 -0.7471 -1.2182 76ALA HA64208 5.815 4.794 17.938 -0.8241 -1.4562 0.9167 76ALA CB64209 5.655 4.943 17.992 -0.9005 0.6563 -0.5289 76ALA HB164210 5.650 5.048 18.028 2.5067 1.6174 -2.4955 76ALA HB264211 5.616 4.874 18.071 0.3057 -1.5820 -1.8061 76ALA HB364212 5.583 4.934 17.908 0.6198 0.0256 -1.8069 76ALA C64213 5.863 4.975 17.849 -0.0686 0.1674 0.3595 76ALA O64214 5.859 4.935 17.730 0.4929 0.0277 -0.6944 77TRP N64215 5.929 5.091 17.877 -0.1510 -1.0276 0.3664 77TRP HN64216 5.934 5.112 17.974 -0.5141 0.4581 0.0939 77TRP CA64217 6.009 5.174 17.788 -0.3969 -0.6354 0.4211 77TRP HA64218 5.943 5.190 17.704 -0.8058 -0.8761 0.6877 77TRP CB64219 6.067 5.309 17.842 -0.7120 0.5474 0.1061 77TRP HB164220 6.156 5.347 17.787 0.3008 -0.6358 0.8699 77TRP HB264221 6.103 5.294 17.946 1.0527 -0.6386 -0.6353 77TRP CG64222 5.965 5.416 17.837 0.1748 -0.3446 -0.1534 77TRP CD164223 5.913 5.486 17.941 0.3339 -0.5323 1.2951 77TRP HD164224 5.932 5.468 18.046 -0.1248 0.0331 1.4848 77TRP NE164225 5.835 5.591 17.886 0.2570 0.1416 -0.3122 77TRP HE164226 5.787 5.657 17.939 1.7144 0.8451 0.1915 77TRP CE264227 5.837 5.585 17.747 -0.2161 -0.2913 0.1428 77TRP CD264228 5.914 5.473 17.713 0.1486 0.7884 0.5246 77TRP CE364229 5.938 5.448 17.574 0.5270 0.0504 0.5797 77TRP HE364230 6.004 5.366 17.551 1.0384 0.3987 0.7795 77TRP CZ364231 5.902 5.540 17.481 0.7079 -0.1729 -0.1487 77TRP HZ364232 5.950 5.529 17.385 0.9848 -2.4766 0.2010 77TRP CZ264233 5.784 5.666 17.651 0.0957 -0.2462 -0.1520 77TRP HZ264234 5.709 5.737 17.679 -0.9536 -1.0375 -0.8590 77TRP CH264235 5.816 5.648 17.517 0.9139 -0.2255 0.3213 77TRP HH264236 5.778 5.712 17.438 0.4872 -0.2850 0.4760 77TRP C64237 6.116 5.093 17.726 0.1962 -0.2608 -0.1467 77TRP O64238 6.129 5.086 17.606 0.0081 0.8821 0.5344 78ALA N64239 6.197 5.024 17.810 0.5413 -0.0360 -0.3044 78ALA HN64240 6.204 5.047 17.907 -0.7982 -0.7325 -0.0280 78ALA CA64241 6.301 4.931 17.768 0.1649 -0.3867 0.4581 78ALA HA64242 6.364 4.991 17.705 -0.5887 -1.7255 -1.6727 78ALA CB64243 6.406 4.874 17.876 -0.0353 -0.7732 0.4658 78ALA HB164244 6.492 4.828 17.823 0.8584 0.2530 0.9869 78ALA HB264245 6.358 4.800 17.944 -1.8486 0.0191 0.0852 78ALA HB364246 6.446 4.956 17.939 0.6292 0.0622 -1.0052 78ALA C64247 6.252 4.816 17.676 -0.7319 0.2242 -0.5231 78ALA O64248 6.306 4.798 17.568 0.0382 0.5198 0.0859 79PHE N64249 6.140 4.750 17.718 0.1986 0.2187 -0.1330 79PHE HN64250 6.115 4.759 17.814 -0.9817 -0.6495 -0.3251 79PHE CA64251 6.076 4.645 17.641 0.3513 0.2991 -0.0581 79PHE HA64252 6.153 4.575 17.613 2.2565 2.6791 -1.0896 79PHE CB64253 5.952 4.576 17.704 -0.0362 0.1276 0.5625 79PHE HB164254 5.866 4.546 17.639 -0.5484 1.6288 0.5011 79PHE HB264255 5.910 4.648 17.777 -1.1238 -0.1420 0.2281 79PHE CG64256 5.997 4.468 17.796 0.2245 0.4579 -0.3909 79PHE CD164257 6.042 4.354 17.729 -0.0192 0.5239 -0.5852 79PHE HD164258 6.043 4.358 17.621 -0.7301 0.9198 -0.5856 79PHE CE164259 6.087 4.245 17.799 -0.2894 -0.4371 -0.3306 79PHE HE164260 6.118 4.155 17.746 -1.2530 0.7831 -3.1937 79PHE CZ64261 6.070 4.238 17.941 -0.1008 0.4069 0.3740 79PHE HZ64262 6.098 4.154 18.002 -3.1737 -0.4279 0.7939 79PHE CD264263 5.977 4.462 17.933 -0.5220 -0.5068 -0.3375 79PHE HD264264 5.927 4.540 17.988 -0.7024 -1.8762 1.5491 79PHE CE264265 6.019 4.353 18.006 -0.3672 1.1956 -0.2550 79PHE HE264266 6.013 4.360 18.114 0.3404 2.4182 -0.2732 79PHE C64267 6.033 4.697 17.499 0.2386 -0.1681 0.7577 79PHE O64268 6.075 4.630 17.404 0.1940 -0.0540 -0.2126 80GLY N64269 5.953 4.807 17.484 0.0206 0.2685 0.0217 80GLY HN64270 5.914 4.851 17.564 2.9188 0.5043 1.4254 80GLY CA64271 5.924 4.857 17.350 0.3147 0.3619 -0.2817 80GLY HA164272 5.854 4.939 17.357 1.6356 1.4714 0.5189 80GLY HA264273 5.877 4.775 17.298 0.3642 0.1738 -0.0352 80GLY C64274 6.026 4.917 17.266 0.3738 0.3533 -0.4410 80GLY O64275 6.020 4.902 17.144 0.1168 -0.1380 -0.3865 81GLY N64276 6.112 4.999 17.324 -0.6341 0.1502 0.7514 81GLY HN64277 6.108 5.012 17.423 -3.0353 -0.3465 0.7975 81GLY CA64278 6.202 5.080 17.245 0.1462 -0.6507 -0.5579 81GLY HA164279 6.251 5.153 17.308 1.2602 -0.0657 -2.0465 81GLY HA264280 6.144 5.123 17.165 1.6883 0.4881 -1.1030 81GLY C64281 6.305 4.996 17.177 0.6839 -0.0957 0.3402 81GLY O64282 6.347 5.019 17.064 -0.0512 0.0357 0.0528 82MET N64283 6.348 4.894 17.252 0.6363 0.7179 -0.2256 82MET HN64284 6.300 4.874 17.338 -1.1817 -1.1916 -1.5743 82MET CA64285 6.430 4.782 17.199 0.5577 -0.1368 -0.0632 82MET HA64286 6.520 4.830 17.162 1.2022 -1.9357 -0.9568 82MET CB64287 6.472 4.691 17.312 -0.3350 0.4014 -0.2353 82MET HB164288 6.501 4.590 17.274 -3.4309 -1.1599 1.1388 82MET HB264289 6.381 4.663 17.370 -0.8884 0.2248 -1.1798 82MET CG64290 6.579 4.749 17.407 0.7893 0.2839 0.3124 82MET HG164291 6.564 4.696 17.504 0.1444 1.2568 0.7571 82MET HG264292 6.547 4.853 17.429 -0.3454 0.5992 -2.4611 82MET SD64293 6.750 4.773 17.334 0.1190 0.0354 0.0094 82MET CE64294 6.785 4.599 17.307 -0.4608 0.3063 0.3853 82MET HE164295 6.789 4.552 17.407 0.5592 -2.5041 -0.8660 82MET HE264296 6.889 4.599 17.267 -1.4211 1.9291 -2.3934 82MET HE364297 6.710 4.545 17.244 0.1893 -0.9853 0.6784 82MET C64298 6.377 4.701 17.082 0.2383 -0.1818 0.2023 82MET O64299 6.460 4.676 16.993 0.2680 0.4541 0.1663 83ILE N64300 6.247 4.668 17.074 0.3403 -0.3361 0.4685 83ILE HN64301 6.189 4.668 17.155 0.8328 -1.5800 0.8479 83ILE CA64302 6.192 4.621 16.951 0.1030 -0.5916 -0.8881 83ILE HA64303 6.258 4.544 16.916 1.4554 0.0478 0.1502 83ILE CB64304 6.052 4.557 16.969 -0.5193 0.3777 0.2091 83ILE HB64305 5.986 4.632 17.018 -1.1212 -0.0821 0.1268 83ILE CG264306 5.988 4.513 16.833 0.1862 -0.0391 -0.0007 83ILE HG2164307 5.953 4.600 16.772 1.4941 -1.4529 -2.9533 83ILE HG2264308 5.902 4.448 16.859 -0.6652 0.2322 -1.9759 83ILE HG2364309 6.055 4.443 16.780 -0.4283 -1.6602 1.2999 83ILE CG164310 6.060 4.435 17.060 -1.2690 -0.2285 0.2375 83ILE HG1164311 5.962 4.384 17.057 -1.2370 -0.2669 -0.3032 83ILE HG1264312 6.085 4.461 17.165 -0.1597 -3.2447 0.8405 83ILE CD64313 6.158 4.320 17.021 0.0014 0.4509 0.3670 83ILE HD164314 6.132 4.278 16.922 -1.0499 -1.9334 1.5853 83ILE HD264315 6.139 4.231 17.084 0.5180 0.4292 0.4979 83ILE HD364316 6.263 4.355 17.031 0.5210 -0.8282 -0.3784 83ILE C64317 6.202 4.717 16.841 -0.4639 0.6433 0.2311 83ILE O64318 6.246 4.684 16.730 0.2312 -0.3055 -0.2389 84PHE N64319 6.172 4.849 16.865 0.3926 0.1475 0.2867 84PHE HN64320 6.142 4.880 16.955 1.0132 0.7460 0.2931 84PHE CA64321 6.194 4.946 16.754 -0.5998 0.1551 0.3796 84PHE HA64322 6.142 4.914 16.665 2.0937 1.8912 -2.0081 84PHE CB64323 6.140 5.086 16.788 -0.7535 0.3475 0.1302 84PHE HB164324 6.164 5.110 16.893 -0.5684 2.5493 -0.3673 84PHE HB264325 6.029 5.085 16.781 -0.8938 -0.5618 2.0028 84PHE CG64326 6.189 5.201 16.701 -0.0902 -0.1449 0.2990 84PHE CD164327 6.180 5.197 16.559 -0.3092 -0.2904 -0.6089 84PHE HD164328 6.146 5.105 16.514 -0.7252 0.0456 -0.9839 84PHE CE164329 6.213 5.309 16.483 0.4760 -0.4469 -0.5464 84PHE HE164330 6.208 5.297 16.376 1.7063 1.1602 -0.8207 84PHE CZ64331 6.264 5.424 16.545 0.9526 -0.8180 0.4269 84PHE HZ64332 6.285 5.514 16.488 0.5045 0.2535 1.8815 84PHE CD264333 6.244 5.315 16.762 -0.0566 0.2030 0.0802 84PHE HD264334 6.262 5.308 16.868 1.7596 -2.5911 -0.2927 84PHE CE264335 6.273 5.427 16.685 0.1147 -0.2227 0.8203 84PHE HE264336 6.303 5.512 16.743 0.1330 -0.9195 1.8637 84PHE C64337 6.336 4.950 16.694 -0.9394 0.1824 0.0140 84PHE O64338 6.357 4.935 16.571 -0.4373 -0.1975 0.0115 85ILE N64339 6.438 4.959 16.784 -0.8047 -0.4393 0.8983 85ILE HN64340 6.421 4.984 16.879 0.5523 -0.1955 1.0943 85ILE CA64341 6.586 4.941 16.750 -0.1658 -0.3741 -0.0016 85ILE HA64342 6.598 5.017 16.674 -1.5785 1.5167 1.5532 85ILE CB64343 6.671 4.957 16.882 0.7838 0.1888 0.4933 85ILE HB64344 6.622 4.896 16.961 1.5563 1.1608 1.7573 85ILE CG264345 6.815 4.924 16.865 0.6672 0.1538 0.0380 85ILE HG2164346 6.826 4.819 16.830 -0.0841 -0.7063 2.2485 85ILE HG2264347 6.876 4.940 16.957 0.3214 -2.1346 0.7196 85ILE HG2364348 6.857 4.994 16.789 -1.8873 1.2654 -0.4407 85ILE CG164349 6.654 5.102 16.941 0.2596 0.1466 -0.0181 85ILE HG1164350 6.727 5.111 17.024 -0.7165 1.6804 0.7014 85ILE HG1264351 6.553 5.110 16.986 -1.1677 -3.1260 -2.1755 85ILE CD64352 6.684 5.208 16.837 -0.3240 0.1669 0.5332 85ILE HD164353 6.763 5.179 16.765 -2.2270 1.7071 -2.3964 85ILE HD264354 6.705 5.308 16.881 1.8238 0.3468 -0.7616 85ILE HD364355 6.595 5.218 16.770 1.5900 -2.5751 -2.7488 85ILE C64356 6.613 4.809 16.676 0.1412 -0.1845 0.2360 85ILE O64357 6.664 4.806 16.564 -0.1997 0.2177 0.2720 86LEU N64358 6.576 4.696 16.738 -0.4992 0.6860 0.5303 86LEU HN64359 6.524 4.688 16.822 0.2292 -3.5647 0.8272 86LEU CA64360 6.613 4.558 16.692 0.1681 -0.8718 0.1643 86LEU HA64361 6.716 4.568 16.662 -0.2943 1.0330 -0.9584 86LEU CB64362 6.588 4.448 16.792 -0.5202 -1.2103 0.6230 86LEU HB164363 6.616 4.351 16.743 1.8856 0.2538 -1.1386 86LEU HB264364 6.483 4.442 16.827 -0.4528 -4.8651 0.6246 86LEU CG64365 6.681 4.456 16.913 -0.3816 -0.5348 0.0050 86LEU HG64366 6.679 4.560 16.953 -0.6592 -0.6276 0.2314 86LEU CD164367 6.643 4.345 17.014 0.0002 -0.0179 -0.6120 86LEU HD1164368 6.623 4.246 16.966 -0.3162 -0.1664 -0.1884 86LEU HD1264369 6.541 4.362 17.056 -0.3524 -2.2577 -0.4130 86LEU HD1364370 6.708 4.336 17.104 -2.3153 -1.3861 1.0440 86LEU CD264371 6.828 4.434 16.865 0.0693 -0.0699 0.0568 86LEU HD2164372 6.865 4.500 16.784 -0.5832 -0.4029 -0.5183 86LEU HD2264373 6.825 4.331 16.823 0.9530 0.0864 -0.4157 86LEU HD2364374 6.897 4.438 16.953 -0.9735 0.5604 0.8706 86LEU C64375 6.552 4.525 16.566 -0.2704 -0.0832 -0.1895 86LEU O64376 6.625 4.477 16.483 -0.6892 -0.0243 0.7977 87VAL N64377 6.423 4.554 16.546 -0.5375 -0.3663 1.3577 87VAL HN64378 6.363 4.591 16.617 -0.3558 3.2139 -0.1579 87VAL CA64379 6.359 4.530 16.416 0.4068 0.7972 0.7636 87VAL HA64380 6.369 4.425 16.394 -0.7047 0.7678 0.3717 87VAL CB64381 6.204 4.567 16.405 -0.6551 -0.2067 -0.0360 87VAL HB64382 6.206 4.672 16.443 -0.6590 -0.0514 -0.4493 87VAL CG164383 6.148 4.564 16.263 -0.2559 -0.0022 0.0591 87VAL HG1164384 6.200 4.633 16.193 0.9516 -1.7126 -0.7995 87VAL HG1264385 6.044 4.602 16.255 -0.5377 -0.7611 0.0593 87VAL HG1364386 6.149 4.461 16.223 2.5210 -0.4772 1.1010 87VAL CG264387 6.128 4.478 16.501 0.1812 -0.7018 0.2162 87VAL HG2164388 6.019 4.501 16.501 0.2627 -0.2851 -0.1232 87VAL HG2264389 6.165 4.473 16.605 0.5712 -2.8364 0.0254 87VAL HG2364390 6.147 4.374 16.467 -0.3804 -1.4575 2.0764 87VAL C64391 6.422 4.597 16.297 -0.0957 -0.3774 -0.0704 87VAL O64392 6.451 4.541 16.197 -0.4997 0.3129 0.1148 88TYR N64393 6.456 4.732 16.321 0.2131 -0.2769 0.2848 88TYR HN64394 6.435 4.770 16.411 0.9719 -0.8239 0.7053 88TYR CA64395 6.524 4.815 16.226 -0.4099 -0.5704 -0.5751 88TYR HA64396 6.470 4.827 16.133 -1.0164 1.1737 -0.0504 88TYR CB64397 6.540 4.957 16.289 0.4183 -0.3153 0.7398 88TYR HB164398 6.609 4.946 16.375 2.9827 0.1715 -1.1364 88TYR HB264399 6.440 4.988 16.327 0.0942 -0.0233 -0.3065 88TYR CG64400 6.601 5.067 16.201 -0.4138 0.0407 -0.4251 88TYR CD164401 6.521 5.136 16.105 -0.2921 0.2792 -0.5370 88TYR HD164402 6.413 5.127 16.100 -0.5138 0.8574 1.9449 88TYR CE164403 6.583 5.226 16.011 0.1368 1.2833 -0.4172 88TYR HE164404 6.529 5.287 15.940 0.3384 1.6188 -0.2833 88TYR CZ64405 6.721 5.249 16.025 -0.2792 -0.0179 0.3303 88TYR OH64406 6.779 5.344 15.938 -0.2824 0.2089 -0.6029 88TYR HH64407 6.707 5.366 15.878 -1.0765 -1.2788 -0.2519 88TYR CD264408 6.744 5.089 16.200 -0.0273 0.3567 -0.5909 88TYR HD264409 6.805 5.034 16.270 -1.5717 -1.2394 -0.4263 88TYR CE264410 6.799 5.187 16.117 -0.5544 -0.0143 0.0972 88TYR HE264411 6.905 5.207 16.125 -0.8154 0.9521 1.3985 88TYR C64412 6.659 4.760 16.174 -0.4847 0.6538 -0.0463 88TYR O64413 6.682 4.765 16.056 -0.7527 0.1885 0.2659 89CYS N64414 6.737 4.703 16.271 0.3224 0.0988 0.1074 89CYS HN64415 6.719 4.690 16.368 0.5369 -2.0057 -0.0831 89CYS CA64416 6.856 4.626 16.231 0.6591 0.2155 -0.1624 89CYS HA64417 6.909 4.698 16.170 0.2068 0.4313 -0.3050 89CYS CB64418 6.956 4.611 16.348 -0.6549 0.2604 1.0709 89CYS HB164419 7.055 4.586 16.304 -1.1683 -0.3584 0.2471 89CYS HB264420 6.915 4.520 16.397 -0.6260 -0.4750 -0.2289 89CYS SG64421 6.979 4.744 16.466 0.2244 0.2308 0.0195 89CYS HG164422 6.856 4.774 16.505 -0.1456 1.0678 -1.6825 89CYS C64423 6.839 4.493 16.155 0.2885 0.0804 0.0619 89CYS O64424 6.926 4.462 16.070 0.7372 -0.1612 -0.2419 90THR N64425 6.731 4.414 16.196 -0.2170 -0.2007 -0.2886 90THR HN64426 6.663 4.455 16.256 -0.4234 -0.4975 -0.3180 90THR CA64427 6.731 4.271 16.169 0.1519 0.2131 1.3291 90THR HA64428 6.828 4.233 16.140 -0.5462 -0.0222 -0.8677 90THR CB64429 6.692 4.192 16.289 -0.2410 0.5755 0.9387 90THR HB64430 6.663 4.087 16.265 -0.6699 0.6493 1.1358 90THR OG164431 6.578 4.246 16.362 -0.6228 0.1975 -0.3538 90THR HG164432 6.610 4.321 16.412 1.7301 -1.9021 1.5944 90THR CG264433 6.810 4.182 16.381 0.5490 -0.2037 -0.4303 90THR HG2164434 6.844 4.285 16.407 -0.9152 0.4604 -1.0264 90THR HG2264435 6.894 4.127 16.333 0.1699 0.3013 -1.7213 90THR HG2364436 6.789 4.136 16.480 -0.9901 1.5587 0.1085 90THR C64437 6.636 4.227 16.058 -0.0507 -0.1390 0.1731 90THR O64438 6.647 4.122 15.994 -0.6813 0.0355 -0.3016 91ALA N64439 6.537 4.312 16.020 0.2078 -0.0393 0.0693 91ALA HN64440 6.522 4.402 16.061 0.1384 -0.2353 0.4785 91ALA CA64441 6.444 4.280 15.918 0.4130 -0.2993 0.3662 91ALA HA64442 6.391 4.190 15.944 1.1789 -1.1769 -1.0349 91ALA CB64443 6.348 4.396 15.900 -0.0757 0.2357 -0.1437 91ALA HB164444 6.285 4.402 15.992 1.0381 1.9932 0.5572 91ALA HB264445 6.280 4.376 15.814 0.8262 -0.7958 -0.6456 91ALA HB364446 6.407 4.489 15.893 0.8121 -0.3707 -0.9560 91ALA C64447 6.507 4.257 15.781 0.8161 -1.2794 0.1854 91ALA O64448 6.477 4.164 15.707 0.2732 0.1088 -0.0949 92GLY N64449 6.610 4.329 15.742 0.0564 -0.2033 -0.1290 92GLY HN64450 6.653 4.392 15.807 -1.0294 0.0255 0.3879 92GLY CA64451 6.677 4.298 15.619 0.3559 -1.2686 0.0154 92GLY HA164452 6.741 4.378 15.584 0.4627 -1.6390 -0.6541 92GLY HA264453 6.603 4.291 15.541 1.4618 -2.9925 -0.9601 92GLY C64454 6.760 4.172 15.604 0.5571 -0.4322 0.3701 92GLY O64455 6.782 4.126 15.492 -0.2638 1.2403 0.4453 93ILE N64456 6.800 4.112 15.716 0.2902 -0.2410 0.1000 93ILE HN64457 6.764 4.147 15.802 1.4980 -1.3760 1.1353 93ILE CA64458 6.872 3.981 15.726 -0.2214 0.0126 -0.5807 93ILE HA64459 6.898 3.958 15.623 0.9741 -1.5670 0.0490 93ILE CB64460 6.995 3.983 15.814 -0.5330 -0.3646 0.1474 93ILE HB64461 6.970 3.993 15.921 -0.4015 -1.6350 0.3110 93ILE CG264462 7.071 3.856 15.809 -0.6373 0.7657 0.1745 93ILE HG2164463 7.014 3.778 15.864 1.4130 -1.9279 -1.2870 93ILE HG2264464 7.166 3.860 15.866 1.2724 -1.6756 -2.5219 93ILE HG2364465 7.086 3.824 15.704 -0.2990 1.0563 0.1326 93ILE CG164466 7.085 4.098 15.785 -1.1832 -0.2655 0.2937 93ILE HG1164467 7.159 4.102 15.868 -0.1017 0.5768 -0.6757 93ILE HG1264468 7.027 4.192 15.797 -1.6258 -0.5744 0.6277 93ILE CD64469 7.163 4.103 15.654 0.0511 -0.2101 0.4789 93ILE HD164470 7.237 4.022 15.639 1.5010 1.0867 0.4913 93ILE HD264471 7.192 4.205 15.622 -2.1036 -0.6980 -3.7130 93ILE HD364472 7.097 4.080 15.568 0.3860 -0.6053 0.3236 93ILE C64473 6.772 3.867 15.761 0.3003 0.5903 0.4053 93ILE O64474 6.767 3.768 15.686 -0.1655 0.3751 -0.3658 94SER N64475 6.703 3.881 15.868 -0.5902 -0.0206 0.0484 94SER HN64476 6.691 3.963 15.923 0.2198 0.8660 -1.0508 94SER CA64477 6.607 3.775 15.910 -0.0205 -0.2352 -0.9408 94SER HA64478 6.622 3.678 15.864 2.1913 -0.1095 -0.5601 94SER CB64479 6.601 3.741 16.065 -0.4726 0.2753 0.1668 94SER HB164480 6.704 3.714 16.096 -0.4155 -1.4832 -1.3874 94SER HB264481 6.540 3.649 16.079 1.5828 -1.0800 0.5744 94SER OG64482 6.564 3.848 16.150 0.3543 -0.2828 -0.3933 94SER HG164483 6.528 3.815 16.233 1.3818 -0.0332 0.1671 94SER C64484 6.459 3.800 15.885 -0.2151 0.4600 -0.4713 94SER O64485 6.381 3.704 15.880 -0.0884 -0.4130 -0.4478 95GLY N64486 6.421 3.925 15.910 0.0428 -0.3797 0.2202 95GLY HN64487 6.496 3.982 15.942 -1.1557 1.4007 0.0071 95GLY CA64488 6.283 3.965 15.927 -0.0535 -0.1496 -0.8232 95GLY HA164489 6.217 3.880 15.914 -0.9453 0.3249 0.3778 95GLY HA264490 6.256 4.043 15.858 0.6025 0.8407 0.0154 95GLY C64491 6.243 4.011 16.069 -0.4173 -0.1183 0.5279 95GLY O64492 6.131 4.042 16.103 -0.1523 -0.2902 0.3915 96GLY N64493 6.341 4.018 16.159 -0.1856 -0.2073 -0.0380 96GLY HN64494 6.422 3.962 16.141 -0.0324 -0.0089 0.0236 96GLY CA64495 6.335 4.077 16.286 0.6094 -0.1391 0.8516 96GLY HA164496 6.321 4.184 16.285 1.8050 0.0726 -1.9083 96GLY HA264497 6.427 4.046 16.334 -0.0074 -2.4354 0.6763 96GLY C64498 6.230 4.032 16.389 -0.4611 0.1473 -0.2222 96GLY O64499 6.146 4.108 16.437 0.0260 -0.2031 -0.0364 97HSD N64500 6.221 3.895 16.404 -0.0752 -0.6879 0.8555 97HSD HN64501 6.292 3.839 16.363 -0.4726 -0.8661 0.3896 97HSD CA64502 6.109 3.825 16.468 0.1569 -0.2757 0.2495 97HSD HA64503 6.011 3.845 16.427 -0.3348 -2.9372 -0.0707 97HSD CB64504 6.116 3.675 16.439 0.8324 0.3610 -0.0937 97HSD HB164505 6.029 3.631 16.492 1.0438 -2.5505 -1.9342 97HSD HB264506 6.213 3.633 16.473 2.5433 0.2995 -4.3856 97HSD ND164507 6.209 3.683 16.201 -0.2904 -0.0352 -0.8797 97HSD HD164508 6.302 3.707 16.228 -0.4043 0.9879 -1.3420 97HSD CG64509 6.107 3.652 16.292 0.1369 0.3244 0.1254 97HSD CE164510 6.161 3.641 16.082 0.2591 -0.1343 0.1036 97HSD HE164511 6.211 3.641 15.985 1.8612 0.6285 0.8805 97HSD NE264512 6.040 3.583 16.090 0.1791 0.2990 -0.1690 97HSD CD264513 6.004 3.592 16.219 -0.0423 -0.2817 -0.3077 97HSD HD264514 5.910 3.563 16.263 0.7364 1.0473 2.4228 97HSD C64515 6.114 3.855 16.618 0.2562 -0.2169 -0.2388 97HSD O64516 6.014 3.908 16.670 -0.3516 -0.2037 0.3561 98ILE N64517 6.225 3.826 16.686 -0.2363 -0.3641 0.3919 98ILE HN64518 6.288 3.782 16.622 -2.6541 -2.1947 -0.9294 98ILE CA64519 6.249 3.840 16.827 0.0186 -0.0203 -0.0057 98ILE HA64520 6.349 3.801 16.841 0.6139 1.2203 -0.7420 98ILE CB64521 6.232 3.983 16.878 -0.2093 -0.4936 0.2621 98ILE HB64522 6.131 4.028 16.876 0.3052 0.7705 1.1817 98ILE CG264523 6.273 4.006 17.020 -0.0246 -0.1639 -0.2191 98ILE HG2164524 6.316 4.104 17.051 0.8946 -1.1303 1.7632 98ILE HG2264525 6.351 3.931 17.047 -1.2479 -0.6562 2.1806 98ILE HG2364526 6.187 4.002 17.090 -0.6104 0.8954 -0.8564 98ILE CG164527 6.318 4.083 16.793 -0.1552 -0.4382 0.5385 98ILE HG1164528 6.321 4.183 16.841 1.9916 -0.5625 0.7597 98ILE HG1264529 6.271 4.111 16.696 -1.0089 1.5670 1.4611 98ILE CD64530 6.456 4.038 16.763 0.5697 0.1445 -0.4938 98ILE HD164531 6.510 4.129 16.731 0.8127 -0.3266 -1.4717 98ILE HD264532 6.459 3.971 16.674 -2.7670 -0.1846 -0.4909 98ILE HD364533 6.500 3.992 16.854 2.6850 1.2122 -0.9109 98ILE C64534 6.159 3.750 16.917 -0.2556 0.4331 -0.6882 98ILE O64535 6.195 3.698 17.019 -0.2683 0.2893 -0.7316 99ASN N64536 6.036 3.722 16.877 -0.2875 -0.4242 -0.6222 99ASN HN64537 6.011 3.760 16.788 0.0539 1.1733 -0.0791 99ASN CA64538 5.931 3.666 16.951 0.3423 0.5612 0.8440 99ASN HA64539 5.969 3.634 17.047 -1.8057 -5.2217 0.1863 99ASN CB64540 5.822 3.773 16.981 -0.1630 -0.0506 -0.4889 99ASN HB164541 5.779 3.805 16.883 -1.3354 -4.2712 -1.5704 99ASN HB264542 5.878 3.848 17.041 -0.6208 -0.0246 -0.0899 99ASN CG64543 5.707 3.728 17.065 -0.6779 -0.0778 -0.2080 99ASN OD164544 5.688 3.607 17.084 -0.0030 -0.3853 0.1380 99ASN ND264545 5.625 3.818 17.126 0.1481 -0.7751 -0.8527 99ASN HD2164546 5.557 3.791 17.193 -0.5048 0.2574 -1.0854 99ASN HD2264547 5.631 3.913 17.094 0.4980 0.6113 2.7835 99ASN C64548 5.877 3.541 16.879 -0.4399 -0.1568 0.1861 99ASN O64549 5.820 3.543 16.769 0.4348 -0.7664 0.0617 100PRO N64550 5.891 3.420 16.942 -0.3680 0.0863 0.3469 100PRO CD64551 5.988 3.396 17.044 0.0004 1.2495 0.2939 100PRO HD164552 5.952 3.446 17.136 -2.6298 -1.0055 0.6100 100PRO HD264553 6.088 3.427 17.008 -0.2305 2.3630 0.5888 100PRO CA64554 5.834 3.291 16.895 -0.0906 -0.6114 0.2338 100PRO HA64555 5.887 3.255 16.807 1.3812 1.1033 0.3507 100PRO CB64556 5.855 3.199 17.013 -0.3396 0.1937 -0.5087 100PRO HB164557 5.857 3.093 16.980 0.0117 -0.0088 0.1619 100PRO HB264558 5.785 3.217 17.097 -0.2517 0.8931 -0.5808 100PRO CG64559 5.989 3.240 17.072 0.9548 -0.2996 0.2289 100PRO HG164560 5.992 3.206 17.178 -1.0443 0.8913 0.7301 100PRO HG264561 6.078 3.196 17.022 0.3230 0.4602 -1.6619 100PRO C64562 5.689 3.288 16.857 0.4734 0.7745 0.0502 100PRO O64563 5.645 3.212 16.765 0.0819 0.5333 -0.3591 101ALA N64564 5.602 3.361 16.926 -0.0180 -0.2797 -0.2463 101ALA HN64565 5.633 3.419 17.001 2.1585 -1.6460 0.0007 101ALA CA64566 5.465 3.363 16.911 0.7101 0.6346 -0.5804 101ALA HA64567 5.434 3.260 16.897 0.2005 0.7503 -0.3158 101ALA CB64568 5.400 3.429 17.045 -0.0168 0.2574 0.4700 101ALA HB164569 5.461 3.514 17.083 -1.2104 -0.5078 4.6114 101ALA HB264570 5.399 3.348 17.122 -1.0531 0.1026 0.3130 101ALA HB364571 5.295 3.458 17.022 0.9210 1.7177 -2.4854 101ALA C64572 5.428 3.456 16.792 0.6948 0.2696 -0.1689 101ALA O64573 5.331 3.427 16.724 -0.3375 0.4527 -1.0152 102VAL N64574 5.509 3.565 16.765 0.3256 0.7803 0.1163 102VAL HN64575 5.588 3.591 16.820 0.6535 2.5856 -1.1426 102VAL CA64576 5.499 3.635 16.637 -0.4617 -0.9122 0.0425 102VAL HA64577 5.394 3.652 16.614 -0.0879 -1.1563 -2.0202 102VAL CB64578 5.576 3.769 16.629 0.0279 -0.3419 0.2695 102VAL HB64579 5.681 3.746 16.659 -0.2874 -2.0099 0.2251 102VAL CG164580 5.585 3.825 16.484 0.3105 0.2166 -0.4772 102VAL HG1164581 5.630 3.760 16.407 -2.8100 -1.3367 -1.1146 102VAL HG1264582 5.642 3.921 16.487 -1.2145 1.1864 -1.1395 102VAL HG1364583 5.484 3.846 16.444 0.6853 0.5422 -1.2823 102VAL CG264584 5.505 3.878 16.715 -0.6638 -0.4005 0.1078 102VAL HG2164585 5.556 3.976 16.713 -3.5552 1.2149 -1.2047 102VAL HG2264586 5.501 3.844 16.820 -2.6038 -0.0930 0.1750 102VAL HG2364587 5.408 3.895 16.663 0.4640 -0.6777 -2.2381 102VAL C64588 5.538 3.547 16.523 -0.2324 0.7686 0.1534 102VAL O64589 5.467 3.533 16.425 0.5623 0.5025 -0.0815 103THR N64590 5.652 3.472 16.539 0.4773 -0.3595 -0.4185 103THR HN64591 5.702 3.473 16.626 -0.6289 -0.3830 0.2319 103THR CA64592 5.692 3.370 16.446 0.2777 -0.3569 0.3930 103THR HA64593 5.721 3.411 16.350 -0.2431 -1.4023 -0.2363 103THR CB64594 5.815 3.304 16.493 0.2009 0.2621 0.6366 103THR HB64595 5.798 3.253 16.590 1.0037 -1.9757 -0.3257 103THR OG164596 5.914 3.402 16.518 0.3290 0.6178 -0.0161 103THR HG164597 5.881 3.463 16.585 0.3067 1.0062 -0.3721 103THR CG264598 5.874 3.221 16.378 0.0492 1.2377 0.5548 103THR HG2164599 5.968 3.165 16.399 -0.9558 -1.2963 -1.1788 103THR HG2264600 5.896 3.280 16.286 0.5442 1.0373 0.5389 103THR HG2364601 5.805 3.140 16.344 1.1703 0.9974 -1.3354 103THR C64602 5.572 3.270 16.425 -0.2049 0.2970 0.3974 103THR O64603 5.540 3.241 16.309 0.4201 -0.0536 0.1410 104PHE N64604 5.504 3.227 16.533 -0.6585 -0.6835 -0.3053 104PHE HN64605 5.536 3.266 16.618 -2.1506 0.0230 -0.0415 104PHE CA64606 5.393 3.136 16.533 -0.2694 -0.3612 -0.0270 104PHE HA64607 5.425 3.054 16.471 2.2119 1.3690 -1.1908 104PHE CB64608 5.364 3.083 16.673 0.3752 0.0577 -0.0719 104PHE HB164609 5.329 3.150 16.755 4.1071 -0.7046 2.3793 104PHE HB264610 5.457 3.036 16.712 0.5558 0.0442 -0.5104 104PHE CG64611 5.268 2.965 16.682 -0.1390 0.1346 -0.1067 104PHE CD164612 5.299 2.839 16.632 -0.5752 -0.3156 -0.2588 104PHE HD164613 5.397 2.827 16.588 -1.3236 -0.2333 -2.0096 104PHE CE164614 5.215 2.728 16.643 0.3488 -0.6336 0.8490 104PHE HE164615 5.235 2.632 16.599 -0.4234 -0.3237 -0.2402 104PHE CZ64616 5.083 2.753 16.685 -0.1871 -0.1695 0.0738 104PHE HZ64617 5.018 2.669 16.706 -0.6520 0.2208 0.2045 104PHE CD264618 5.143 2.980 16.740 -0.6166 -0.2481 0.4591 104PHE HD264619 5.104 3.075 16.775 -0.6701 -0.6486 1.5140 104PHE CE264620 5.046 2.875 16.738 -0.0568 -0.9374 -0.0430 104PHE HE264621 4.944 2.882 16.774 -0.0381 -0.6082 -0.0568 104PHE C64622 5.275 3.195 16.462 0.6091 -0.2400 -0.0006 104PHE O64623 5.218 3.129 16.376 -0.1751 -0.3646 -0.0994 105GLY N64624 5.247 3.323 16.481 0.2994 -0.0699 0.4354 105GLY HN64625 5.294 3.380 16.547 -0.7402 -0.2364 1.3529 105GLY CA64626 5.142 3.395 16.402 -0.2935 0.4697 -0.5881 105GLY HA164627 5.139 3.493 16.448 -1.1293 0.1352 0.0969 105GLY HA264628 5.047 3.345 16.412 -0.4087 0.3424 -2.1102 105GLY C64629 5.175 3.409 16.258 -0.2155 -0.1427 0.4916 105GLY O64630 5.092 3.405 16.166 -0.1247 -0.0268 -0.2580 106LEU N64631 5.304 3.451 16.217 0.7130 -0.1716 0.3533 106LEU HN64632 5.367 3.472 16.292 0.2258 -0.8668 0.9769 106LEU CA64633 5.343 3.459 16.076 -0.1626 0.2107 0.3011 106LEU HA64634 5.276 3.532 16.032 1.4605 0.9798 -1.0036 106LEU CB64635 5.486 3.523 16.055 0.0923 0.1579 -0.5629 106LEU HB164636 5.528 3.505 15.954 -0.6292 0.5670 -0.9479 106LEU HB264637 5.556 3.471 16.123 -1.7941 -0.7188 0.7812 106LEU CG64638 5.487 3.680 16.065 -0.3794 -0.1197 0.5548 106LEU HG64639 5.421 3.721 16.145 0.3411 3.3567 -0.4518 106LEU CD164640 5.627 3.738 16.080 0.2989 -0.0337 0.2772 106LEU HD1164641 5.627 3.846 16.102 1.8520 -0.0793 0.6321 106LEU HD1264642 5.689 3.729 15.988 1.1829 -0.6302 0.9042 106LEU HD1364643 5.677 3.685 16.164 0.3322 -1.0798 -0.3704 106LEU CD264644 5.427 3.747 15.940 0.0234 -0.1117 -0.0834 106LEU HD2164645 5.435 3.855 15.965 1.7067 -0.0371 -0.7915 106LEU HD2264646 5.317 3.734 15.939 -0.3655 1.4105 3.9229 106LEU HD2364647 5.484 3.725 15.847 1.3798 1.1783 0.4089 106LEU C64648 5.343 3.324 15.997 0.0802 -0.0629 -0.2360 106LEU O64649 5.318 3.320 15.877 -0.4760 0.2250 0.3344 107LEU N64650 5.377 3.208 16.061 -0.2891 -0.2448 0.7927 107LEU HN64651 5.420 3.214 16.151 -0.2416 0.2325 0.7382 107LEU CA64652 5.363 3.076 16.001 -0.2098 0.1331 0.1402 107LEU HA64653 5.403 3.070 15.901 0.3813 0.0400 0.3741 107LEU CB64654 5.411 2.973 16.110 0.3801 -0.1296 -0.2719 107LEU HB164655 5.357 2.985 16.207 2.5332 -0.3838 1.0188 107LEU HB264656 5.518 2.990 16.135 -0.4505 2.1109 2.2461 107LEU CG64657 5.385 2.822 16.087 1.2287 -0.1196 -0.3641 107LEU HG64658 5.276 2.813 16.067 0.8086 1.3539 1.1107 107LEU CD164659 5.459 2.775 15.967 -0.8150 -0.4656 -0.0044 107LEU HD1164660 5.570 2.772 15.977 -0.6126 0.6761 -1.5973 107LEU HD1264661 5.418 2.835 15.883 -0.6672 0.5217 0.6238 107LEU HD1364662 5.434 2.667 15.956 -1.4856 -0.3338 0.2071 107LEU CD264663 5.415 2.729 16.209 -0.6923 0.1646 0.0515 107LEU HD2164664 5.390 2.623 16.184 -0.9273 0.5634 -1.5141 107LEU HD2264665 5.370 2.754 16.308 -0.4747 1.1289 -0.0833 107LEU HD2364666 5.524 2.737 16.229 -0.4008 -3.9044 1.0952 107LEU C64667 5.224 3.046 15.969 0.0676 0.4136 0.0805 107LEU O64668 5.191 3.005 15.856 0.3392 0.6426 -0.1642 108LEU N64669 5.132 3.073 16.066 0.2756 0.0740 0.5041 108LEU HN64670 5.168 3.117 16.148 1.5952 0.1209 -0.0810 108LEU CA64671 4.988 3.067 16.052 -0.3916 0.5397 -0.2502 108LEU HA64672 4.966 2.973 16.003 -0.8098 0.2907 0.4143 108LEU CB64673 4.924 3.080 16.187 -0.0189 0.5996 -0.2660 108LEU HB164674 4.813 3.093 16.182 -0.0272 1.1684 1.1488 108LEU HB264675 4.956 3.173 16.238 2.0000 -0.3562 0.2888 108LEU CG64676 4.950 2.967 16.282 0.0612 0.0257 -0.3957 108LEU HG64677 5.058 2.941 16.287 -0.1249 -0.7011 -0.0725 108LEU CD164678 4.906 3.004 16.420 0.3685 0.4296 0.2948 108LEU HD1164679 4.801 3.039 16.415 0.4065 0.8451 1.8585 108LEU HD1264680 4.966 3.086 16.465 3.7731 -0.9912 -1.3393 108LEU HD1364681 4.906 2.914 16.487 -0.9084 1.2267 1.4173 108LEU CD264682 4.879 2.841 16.228 -0.2544 0.1072 -0.6037 108LEU HD2164683 4.898 2.756 16.297 -0.7059 0.7074 0.2738 108LEU HD2264684 4.919 2.805 16.131 -0.9884 1.4466 -1.4167 108LEU HD2364685 4.769 2.856 16.227 -0.1892 0.5719 -1.5614 108LEU C64686 4.931 3.172 15.955 -0.5373 -0.4490 0.1463 108LEU O64687 4.823 3.163 15.909 0.5074 -0.0075 0.7030 109ALA N64688 5.009 3.274 15.919 0.2607 0.3170 0.2190 109ALA HN64689 5.095 3.295 15.965 0.6420 1.4290 -0.9549 109ALA CA64690 4.977 3.369 15.819 -0.5952 0.3611 0.7080 109ALA HA64691 4.870 3.379 15.811 -0.7531 -1.9121 -1.0711 109ALA CB64692 5.034 3.506 15.841 0.6775 -0.3453 0.3245 109ALA HB164693 5.142 3.493 15.862 0.9408 1.4642 0.3038 109ALA HB264694 4.979 3.567 15.916 -0.0240 0.5804 -0.9157 109ALA HB364695 5.025 3.569 15.750 1.0990 0.2316 0.6755 109ALA C64696 5.018 3.317 15.687 0.5914 0.1161 -0.6313 109ALA O64697 4.967 3.357 15.585 0.5325 0.3199 -0.1227 110ARG N64698 5.108 3.214 15.692 0.0473 -1.1811 0.2657 110ARG HN64699 5.135 3.168 15.776 1.6143 -0.2618 0.2917 110ARG CA64700 5.158 3.145 15.575 -0.6795 -0.6889 0.0265 110ARG HA64701 5.199 3.058 15.624 1.6273 0.2418 -0.1422 110ARG CB64702 5.053 3.091 15.478 0.0731 -0.1727 0.0927 110ARG HB164703 5.112 3.037 15.401 -0.3208 -0.2503 -0.1563 110ARG HB264704 5.002 3.172 15.421 2.4289 0.6455 -0.9529 110ARG CG64705 4.948 2.992 15.537 -0.2756 0.1741 -0.3996 110ARG HG164706 4.905 3.036 15.630 -1.0359 -2.2020 0.4336 110ARG HG264707 5.013 2.909 15.572 -0.0546 -0.2059 -1.6894 110ARG CD64708 4.845 2.938 15.440 0.2403 -0.7273 0.7527 110ARG HD164709 4.793 3.021 15.387 3.8707 -0.0544 -2.1626 110ARG HD264710 4.777 2.885 15.510 0.0295 1.0341 1.9391 110ARG NE64711 4.892 2.824 15.352 -0.5677 0.2620 0.0808 110ARG HE64712 4.990 2.821 15.334 -1.0228 2.1838 -3.5658 110ARG CZ64713 4.814 2.727 15.308 -0.1313 -0.5610 0.7250 110ARG NH164714 4.866 2.625 15.241 0.6377 0.2477 -0.1605 110ARG HH1164715 4.959 2.629 15.204 1.5365 1.1481 2.0578 110ARG HH1264716 4.807 2.544 15.232 -0.4100 1.0133 -0.3310 110ARG NH264717 4.681 2.727 15.323 0.3281 0.2935 0.2429 110ARG HH2164718 4.636 2.811 15.351 -2.5299 -1.9770 3.2937 110ARG HH2264719 4.630 2.668 15.259 -2.6879 1.8934 0.9948 110ARG C64720 5.272 3.222 15.508 0.0961 -0.3560 0.1973 110ARG O64721 5.301 3.206 15.388 -0.2109 0.3889 -0.2471 111LYS N64722 5.335 3.302 15.588 -0.7539 -0.1950 0.2084 111LYS HN64723 5.306 3.299 15.683 0.1650 -0.2862 0.4880 111LYS CA64724 5.455 3.387 15.543 0.7874 0.5084 0.2989 111LYS HA64725 5.446 3.371 15.436 2.7754 -1.5033 0.3571 111LYS CB64726 5.443 3.539 15.576 -0.5549 -0.3749 -0.6942 111LYS HB164727 5.525 3.602 15.535 -0.8736 0.1740 -0.4951 111LYS HB264728 5.449 3.549 15.687 0.7478 -1.7946 -0.6069 111LYS CG64729 5.318 3.615 15.533 0.8650 -0.1922 0.3381 111LYS HG164730 5.313 3.717 15.577 0.5053 0.5565 -1.3380 111LYS HG264731 5.225 3.572 15.574 -0.1271 2.2379 0.8163 111LYS CD64732 5.306 3.630 15.379 -0.1264 0.4992 0.2307 111LYS HD164733 5.332 3.537 15.323 2.6281 0.8114 0.8653 111LYS HD264734 5.381 3.711 15.367 -0.7939 1.5732 2.7506 111LYS CE64735 5.169 3.684 15.338 -0.1095 -0.3860 0.4471 111LYS HE164736 5.151 3.779 15.392 -1.5398 -0.5383 0.2724 111LYS HE264737 5.097 3.607 15.373 -0.0143 -0.3859 0.6443 111LYS NZ64738 5.168 3.725 15.193 -0.4491 -0.6760 -0.0989 111LYS HZ164739 5.247 3.788 15.169 -1.7201 0.7459 -0.7570 111LYS HZ264740 5.079 3.777 15.181 -3.0876 -3.9772 2.9934 111LYS HZ364741 5.169 3.646 15.125 0.7448 -0.2624 -0.5895 111LYS C64742 5.591 3.336 15.592 -0.1365 -1.2071 0.0137 111LYS O64743 5.697 3.383 15.542 -0.2070 0.0100 -0.2651 112VAL N64744 5.586 3.222 15.674 1.0494 0.0449 0.2712 112VAL HN64745 5.498 3.183 15.702 0.1200 3.2640 2.3157 112VAL CA64746 5.706 3.164 15.733 0.1358 0.4293 0.2205 112VAL HA64747 5.789 3.191 15.669 -0.3558 1.9491 0.1778 112VAL CB64748 5.734 3.204 15.883 -0.5929 0.5040 0.8342 112VAL HB64749 5.647 3.195 15.951 -0.4757 0.8710 1.0386 112VAL CG164750 5.847 3.113 15.937 -0.6715 0.4348 -0.3907 112VAL HG1164751 5.931 3.119 15.865 0.0965 1.9991 0.5582 112VAL HG1264752 5.818 3.011 15.970 1.2277 0.2816 0.9870 112VAL HG1364753 5.884 3.157 16.033 -2.1013 -0.9539 0.8591 112VAL CG264754 5.775 3.349 15.879 0.0555 0.0382 0.2672 112VAL HG2164755 5.779 3.383 15.985 0.0479 0.1764 0.2231 112VAL HG2264756 5.700 3.406 15.820 -1.7136 0.0585 2.4284 112VAL HG2364757 5.876 3.370 15.837 -0.4784 -1.3210 -1.8420 112VAL C64758 5.687 3.013 15.711 0.5781 0.3925 -0.2457 112VAL O64759 5.575 2.966 15.730 -0.4902 -0.2251 -0.3016 113SER N64760 5.790 2.938 15.672 0.3909 0.1928 -0.1343 113SER HN64761 5.872 2.979 15.633 1.4441 -0.5729 1.2124 113SER CA64762 5.791 2.795 15.654 -0.0128 0.4455 -0.9341 113SER HA64763 5.693 2.766 15.619 0.1653 -0.5855 -0.6102 113SER CB64764 5.901 2.737 15.564 -0.3039 -0.3576 0.0230 113SER HB164765 5.893 2.777 15.460 0.7888 -1.3815 -0.4853 113SER HB264766 5.885 2.628 15.551 -0.0699 -0.2947 -0.8630 113SER OG64767 6.037 2.753 15.607 -0.5251 0.4734 -0.3986 113SER HG164768 6.095 2.738 15.532 1.6627 0.2402 1.2401 113SER C64769 5.815 2.729 15.789 -0.4600 0.9600 0.3239 113SER O64770 5.894 2.777 15.870 0.2087 0.0450 -0.1337 114LEU N64771 5.760 2.605 15.811 0.5942 -0.3898 -0.2778 114LEU HN64772 5.717 2.569 15.729 -1.1771 0.8339 0.0465 114LEU CA64773 5.774 2.529 15.934 -0.4128 -0.2037 0.4446 114LEU HA64774 5.726 2.583 16.015 1.4054 0.3695 1.1879 114LEU CB64775 5.704 2.399 15.910 0.1204 0.0923 -0.6098 114LEU HB164776 5.762 2.351 15.829 -0.2485 -0.5876 -0.4810 114LEU HB264777 5.602 2.410 15.868 -0.9302 -2.6040 1.0006 114LEU CG64778 5.701 2.314 16.042 0.2879 0.4747 -0.0917 114LEU HG64779 5.801 2.292 16.085 -0.2679 1.7784 2.0097 114LEU CD164780 5.611 2.379 16.145 0.4139 0.0001 0.1227 114LEU HD1164781 5.606 2.312 16.234 -2.0948 -0.5583 -0.3504 114LEU HD1264782 5.505 2.383 16.112 0.5255 0.0623 -0.2294 114LEU HD1364783 5.643 2.482 16.169 1.1230 -0.1554 -0.1276 114LEU CD264784 5.651 2.177 15.996 -0.1888 -0.2579 -0.6511 114LEU HD2164785 5.714 2.138 15.914 1.2078 -0.6829 0.5665 114LEU HD2264786 5.546 2.161 15.966 -0.2755 -1.1710 0.0889 114LEU HD2364787 5.675 2.111 16.082 0.8905 0.5876 -0.2799 114LEU C64788 5.917 2.508 15.985 -0.2167 0.3908 0.0075 114LEU O64789 5.956 2.541 16.097 0.3331 -0.3437 0.3853 115ILE N64790 6.006 2.462 15.889 -0.2206 1.0196 -0.1393 115ILE HN64791 5.975 2.432 15.799 1.3182 -0.9169 -0.0995 115ILE CA64792 6.151 2.451 15.912 0.2110 1.1883 -0.4809 115ILE HA64793 6.168 2.393 16.001 1.9167 0.2283 -1.3803 115ILE CB64794 6.223 2.382 15.795 -0.4504 -0.0358 0.1468 115ILE HB64795 6.183 2.413 15.696 0.7339 0.2368 -0.2708 115ILE CG264796 6.372 2.388 15.794 0.5344 -0.4451 -0.1559 115ILE HG2164797 6.416 2.324 15.715 0.4765 0.7518 -1.1752 115ILE HG2264798 6.412 2.379 15.897 1.5537 1.0295 -0.3909 115ILE HG2364799 6.391 2.492 15.761 1.9225 -0.6368 -0.0437 115ILE CG164800 6.175 2.231 15.805 0.5268 0.4801 0.3428 115ILE HG1164801 6.235 2.177 15.729 1.0041 -2.0528 2.3561 115ILE HG1264802 6.075 2.214 15.760 0.2265 1.5938 0.5612 115ILE CD64803 6.202 2.149 15.935 1.4731 -0.6293 -0.2762 115ILE HD164804 6.183 2.039 15.935 -0.9843 -0.2730 1.0872 115ILE HD264805 6.142 2.183 16.022 0.9737 -0.0219 -0.8466 115ILE HD364806 6.306 2.170 15.969 0.4047 1.0523 2.2160 115ILE C64807 6.221 2.582 15.944 0.5449 -0.4020 0.2039 115ILE O64808 6.310 2.578 16.029 -0.3145 0.0886 0.1192 116ARG N64809 6.190 2.702 15.885 0.7183 0.7643 -0.1117 116ARG HN64810 6.114 2.703 15.821 -1.3771 -2.2355 2.0493 116ARG CA64811 6.238 2.826 15.925 0.0000 -0.0068 -0.1567 116ARG HA64812 6.346 2.823 15.926 0.0348 0.3151 -1.1520 116ARG CB64813 6.210 2.928 15.806 -0.2347 0.6773 0.6261 116ARG HB164814 6.103 2.923 15.778 -0.5847 0.0159 1.9893 116ARG HB264815 6.273 2.891 15.722 1.4519 -0.4804 2.3038 116ARG CG64816 6.247 3.072 15.840 0.6875 0.1965 -0.0975 116ARG HG164817 6.352 3.069 15.877 0.1868 -2.5886 1.3397 116ARG HG264818 6.176 3.106 15.918 -0.1573 -2.0442 0.2029 116ARG CD64819 6.234 3.176 15.734 -0.1536 -0.3973 0.5747 116ARG HD164820 6.278 3.269 15.775 -1.5451 -0.0212 1.2837 116ARG HD264821 6.128 3.197 15.709 -0.5184 -1.7442 0.8752 116ARG NE64822 6.299 3.120 15.617 0.2435 -0.1188 0.1107 116ARG HE64823 6.252 3.054 15.558 1.1655 -0.4133 -0.3148 116ARG CZ64824 6.428 3.152 15.582 -0.4041 0.1827 -0.7078 116ARG NH164825 6.499 3.248 15.635 0.1235 -0.7272 -0.3043 116ARG HH1164826 6.459 3.287 15.718 1.0606 -0.5417 0.0826 116ARG HH1264827 6.536 3.312 15.567 -3.0907 1.1280 -0.5225 116ARG NH264828 6.473 3.103 15.467 0.7040 0.6253 -0.5669 116ARG HH2164829 6.566 3.120 15.435 0.3454 1.5028 -1.1610 116ARG HH2264830 6.412 3.043 15.415 2.9157 -0.9479 -1.4972 116ARG C64831 6.192 2.869 16.067 -0.3954 -0.6187 0.0397 116ARG O64832 6.275 2.910 16.148 -0.1664 0.1911 0.0329 117ALA N64833 6.057 2.858 16.101 -0.8768 -0.1027 0.4232 117ALA HN64834 5.991 2.812 16.042 -1.7739 -1.7069 2.5827 117ALA CA64835 6.002 2.886 16.231 -0.5064 -0.1839 0.2121 117ALA HA64836 6.007 2.989 16.263 -2.7084 -0.1197 0.4866 117ALA CB64837 5.850 2.855 16.244 -0.0414 0.9117 0.2582 117ALA HB164838 5.816 2.889 16.344 2.3442 -0.1073 1.5084 117ALA HB264839 5.842 2.745 16.227 2.0633 0.7134 0.3632 117ALA HB364840 5.795 2.908 16.164 0.5803 1.1422 -0.0228 117ALA C64841 6.068 2.810 16.346 -0.8050 0.0268 -0.0854 117ALA O64842 6.107 2.869 16.444 -0.0366 0.0472 -0.1273 118VAL N64843 6.096 2.678 16.333 0.0447 0.6041 0.3900 118VAL HN64844 6.056 2.618 16.263 -0.6744 1.0457 0.4120 118VAL CA64845 6.174 2.590 16.422 0.5668 -0.5657 0.6353 118VAL HA64846 6.137 2.601 16.523 0.9874 -0.2092 0.7551 118VAL CB64847 6.185 2.449 16.360 0.2890 -0.7306 -0.1792 118VAL HB64848 6.202 2.456 16.251 -3.1224 2.4440 -0.7324 118VAL CG164849 6.289 2.365 16.432 -0.0385 -0.2535 1.1261 118VAL HG1164850 6.282 2.256 16.411 0.8657 0.0413 -0.9916 118VAL HG1264851 6.288 2.369 16.543 1.2802 -2.3148 1.2833 118VAL HG1364852 6.392 2.396 16.404 0.4629 -2.3250 0.4819 118VAL CG264853 6.050 2.377 16.375 -0.5663 0.2933 -0.1007 118VAL HG2164854 6.064 2.274 16.336 -0.8419 0.5114 -0.7925 118VAL HG2264855 5.980 2.437 16.313 0.0990 0.5001 -0.6719 118VAL HG2364856 6.012 2.372 16.479 -0.4689 -0.0199 -0.0794 118VAL C64857 6.314 2.649 16.436 -0.2919 -0.5962 0.0460 118VAL O64858 6.362 2.666 16.548 -0.0959 -0.1674 0.3651 119GLY N64859 6.385 2.683 16.325 0.1681 0.0921 0.3519 119GLY HN64860 6.341 2.677 16.235 -0.2665 -1.1833 0.6238 119GLY CA64861 6.516 2.749 16.316 -0.2776 -0.2368 -0.6875 119GLY HA164862 6.538 2.778 16.215 1.6929 -2.1915 -0.8984 119GLY HA264863 6.586 2.682 16.364 1.4419 2.2535 0.4879 119GLY C64864 6.514 2.877 16.401 0.2021 -0.0485 0.1174 119GLY O64865 6.579 2.892 16.504 0.1261 -0.5781 -0.3262 120TYR N64866 6.424 2.971 16.366 0.4926 -0.0279 0.5839 120TYR HN64867 6.368 2.956 16.285 0.5347 -0.6491 0.6646 120TYR CA64868 6.406 3.093 16.442 0.2765 0.2317 0.4547 120TYR HA64869 6.505 3.137 16.439 -0.0023 0.8241 -0.4190 120TYR CB64870 6.309 3.195 16.371 -0.3725 0.0376 0.4252 120TYR HB164871 6.294 3.287 16.432 -1.2987 1.1879 -1.4303 120TYR HB264872 6.205 3.157 16.363 -0.3543 -0.0384 0.5471 120TYR CG64873 6.352 3.253 16.237 -0.5108 0.0252 -0.7002 120TYR CD164874 6.485 3.272 16.195 -0.2639 -0.2677 0.5773 120TYR HD164875 6.564 3.257 16.266 -0.6153 -1.9504 0.6534 120TYR CE164876 6.512 3.323 16.067 -0.2684 -0.6742 0.2989 120TYR HE164877 6.614 3.336 16.033 -0.8222 2.2954 -0.4904 120TYR CZ64878 6.405 3.372 15.986 -0.5412 -0.0843 0.2498 120TYR OH64879 6.437 3.430 15.857 0.2328 -0.8900 0.6701 120TYR HH64880 6.385 3.511 15.847 -1.1741 -1.8635 -0.1867 120TYR CD264881 6.249 3.291 16.160 0.6522 -0.3006 0.3918 120TYR HD264882 6.143 3.285 16.182 0.2727 -2.9737 -1.7426 120TYR CE264883 6.276 3.353 16.035 -0.1133 -0.3952 -0.4111 120TYR HE264884 6.185 3.369 15.978 -0.2724 -3.3447 -1.1862 120TYR C64885 6.372 3.083 16.594 0.1576 -0.1489 0.9487 120TYR O64886 6.429 3.151 16.678 -0.2918 -0.1293 -0.1594 121MET N64887 6.276 2.996 16.628 -0.7741 -0.0759 0.2110 121MET HN64888 6.224 2.948 16.557 -1.4025 -0.2754 0.7974 121MET CA64889 6.233 2.971 16.759 -0.2611 0.0517 -0.4952 121MET HA64890 6.202 3.067 16.798 -0.5945 -0.0538 -0.4958 121MET CB64891 6.099 2.891 16.772 -0.5753 0.3696 -0.7762 121MET HB164892 6.073 2.847 16.871 0.7404 2.5053 0.5894 121MET HB264893 6.122 2.807 16.704 0.6980 1.2639 -1.5016 121MET CG64894 5.977 2.977 16.718 0.0047 -0.6588 -0.5861 121MET HG164895 6.003 2.980 16.610 0.4911 -1.7905 -0.5168 121MET HG264896 5.990 3.078 16.763 -2.9190 -0.4041 -0.1317 121MET SD64897 5.814 2.905 16.759 0.0368 0.1502 0.2789 121MET CE64898 5.832 2.718 16.757 0.1010 -0.2342 -0.0483 121MET HE164899 5.906 2.692 16.835 1.2734 1.5764 -0.5087 121MET HE264900 5.885 2.684 16.665 0.5058 -0.1937 0.1706 121MET HE364901 5.738 2.660 16.776 1.2013 -1.4290 2.1364 121MET C64902 6.341 2.910 16.852 0.0668 -0.7127 -0.3279 121MET O64903 6.355 2.963 16.967 0.3574 0.1810 0.4406 122VAL N64904 6.415 2.810 16.802 0.1470 -0.4878 -0.4870 122VAL HN64905 6.400 2.772 16.711 2.7200 -1.1708 -0.7060 122VAL CA64906 6.532 2.764 16.880 0.5426 -0.3193 -0.1090 122VAL HA64907 6.495 2.758 16.981 1.2892 2.7582 0.4628 122VAL CB64908 6.577 2.624 16.831 -0.0448 0.0814 0.1355 122VAL HB64909 6.601 2.635 16.723 1.6105 -0.2794 0.4458 122VAL CG164910 6.704 2.578 16.904 0.2428 -0.2020 -0.1232 122VAL HG1164911 6.794 2.643 16.906 0.2588 -0.2303 1.4693 122VAL HG1264912 6.735 2.484 16.855 1.1979 -2.6592 4.6277 122VAL HG1364913 6.687 2.563 17.013 4.2076 0.6634 0.7480 122VAL CG264914 6.462 2.519 16.837 0.6853 0.4141 -0.1314 122VAL HG2164915 6.382 2.555 16.768 1.7760 0.0866 -1.6345 122VAL HG2264916 6.417 2.508 16.938 0.3511 1.4710 -0.1581 122VAL HG2364917 6.485 2.412 16.819 -0.3508 0.1035 0.2743 122VAL C64918 6.646 2.864 16.894 -0.7459 -0.1764 0.1982 122VAL O64919 6.709 2.872 17.003 -0.0667 -0.1908 -0.4871 123ALA N64920 6.663 2.953 16.785 -0.0820 0.2511 0.3984 123ALA HN64921 6.610 2.945 16.701 -0.3913 1.0918 0.4986 123ALA CA64922 6.756 3.068 16.784 -0.0406 0.8332 -0.3887 123ALA HA64923 6.855 3.032 16.806 -0.3154 1.1280 1.5283 123ALA CB64924 6.752 3.147 16.650 0.4707 0.2716 0.0859 123ALA HB164925 6.660 3.208 16.655 0.7946 0.7289 0.6390 123ALA HB264926 6.755 3.077 16.564 1.9976 -0.2180 0.4967 123ALA HB364927 6.841 3.213 16.642 0.9518 -0.2903 0.6491 123ALA C64928 6.723 3.160 16.900 0.4564 0.1924 0.0015 123ALA O64929 6.812 3.194 16.980 -0.1787 -0.1329 -0.0314 124GLN N64930 6.595 3.188 16.918 -0.0473 0.2258 -0.5160 124GLN HN64931 6.524 3.165 16.853 -2.0092 3.3655 0.3398 124GLN CA64932 6.542 3.267 17.028 -0.3681 -0.6170 0.8890 124GLN HA64933 6.600 3.358 17.032 -1.5372 0.3039 -1.4520 124GLN CB64934 6.401 3.308 17.001 -0.3813 -0.5829 -0.6156 124GLN HB164935 6.366 3.367 17.088 -0.8491 0.9331 -1.7882 124GLN HB264936 6.345 3.216 16.974 -0.9547 -0.1297 -0.9872 124GLN CG64937 6.391 3.421 16.903 -0.2179 0.1860 -0.9147 124GLN HG164938 6.485 3.442 16.848 -0.6600 3.0808 -0.7207 124GLN HG264939 6.355 3.514 16.953 1.0346 0.2569 -0.1254 124GLN CD64940 6.286 3.379 16.795 -0.0463 -1.1004 0.0437 124GLN OE164941 6.198 3.299 16.805 -0.0537 0.1693 0.0970 124GLN NE264942 6.284 3.461 16.683 0.2452 -0.1993 -0.1745 124GLN HE2164943 6.356 3.525 16.653 -0.6665 1.5191 1.1148 124GLN HE2264944 6.203 3.458 16.625 1.1463 1.8722 -1.6748 124GLN C64945 6.554 3.215 17.172 0.4990 -0.1453 0.4141 124GLN O64946 6.594 3.286 17.258 0.3816 0.2863 -0.3471 125CYS N64947 6.536 3.081 17.187 0.1870 0.3696 -0.2220 125CYS HN64948 6.497 3.040 17.105 -0.0285 0.3223 -0.0987 125CYS CA64949 6.560 3.003 17.308 0.0035 0.7820 0.2116 125CYS HA64950 6.500 3.060 17.378 -0.8250 -1.5429 1.5379 125CYS CB64951 6.518 2.854 17.305 -0.9340 -1.0124 0.1249 125CYS HB164952 6.558 2.812 17.399 3.0190 1.1799 -0.3718 125CYS HB264953 6.552 2.804 17.212 1.5124 0.7171 0.0201 125CYS SG64954 6.340 2.854 17.303 0.1871 -0.3124 -0.0555 125CYS HG164955 6.326 2.895 17.177 -0.0459 -0.4873 -0.0867 125CYS C64956 6.704 3.011 17.357 -0.2011 -0.1730 0.6224 125CYS O64957 6.738 3.058 17.464 0.1456 0.2557 1.0392 126LEU N64958 6.791 2.975 17.262 0.4074 0.4832 -0.2512 126LEU HN64959 6.747 2.945 17.178 -0.6374 1.0518 0.0754 126LEU CA64960 6.932 2.995 17.281 -0.5956 -0.3611 -0.0359 126LEU HA64961 6.969 2.936 17.364 -0.4034 2.1222 1.7279 126LEU CB64962 7.003 2.949 17.151 0.6082 0.3430 -0.1424 126LEU HB164963 7.107 2.984 17.142 1.1652 -0.1740 3.0291 126LEU HB264964 6.947 2.994 17.066 0.9028 2.1316 0.5602 126LEU CG64965 6.995 2.794 17.118 0.0894 0.2219 -0.4245 126LEU HG64966 6.893 2.755 17.137 0.6458 -1.0290 0.1530 126LEU CD164967 7.033 2.780 16.976 0.2098 -0.0870 0.4408 126LEU HD1164968 6.953 2.829 16.917 0.0730 -1.1315 -0.2596 126LEU HD1264969 7.042 2.674 16.946 -0.7491 -1.0636 3.2826 126LEU HD1364970 7.132 2.825 16.955 -0.9456 2.0120 -0.8546 126LEU CD264971 7.100 2.730 17.210 0.2608 0.3296 -0.6131 126LEU HD2164972 7.110 2.624 17.178 -3.4450 -0.4369 0.3144 126LEU HD2264973 7.067 2.737 17.316 2.9514 2.9823 0.2049 126LEU HD2364974 7.197 2.784 17.202 0.0969 0.9122 0.9278 126LEU C64975 6.980 3.139 17.307 0.0983 0.1656 0.6335 126LEU O64976 7.064 3.162 17.391 -0.0146 -0.2313 -0.0538 127GLY N64977 6.925 3.232 17.229 0.0443 -0.2957 -0.0531 127GLY HN64978 6.871 3.213 17.147 -0.7564 2.9650 -0.4403 127GLY CA64979 6.959 3.376 17.257 0.0629 -0.6485 -0.4097 127GLY HA164980 6.916 3.444 17.185 0.6215 0.8024 0.5893 127GLY HA264981 7.066 3.392 17.258 -0.3157 2.6487 1.0367 127GLY C64982 6.905 3.424 17.391 0.4460 0.4157 0.3578 127GLY O64983 6.966 3.505 17.455 0.0618 -0.2217 0.0495 128ALA N64984 6.787 3.382 17.433 0.0481 -0.2549 -0.3503 128ALA HN64985 6.737 3.318 17.375 -2.1948 -1.8870 2.9986 128ALA CA64986 6.720 3.421 17.551 0.4000 0.0195 0.3095 128ALA HA64987 6.724 3.529 17.555 -0.8756 0.1000 -0.1196 128ALA CB64988 6.575 3.376 17.546 1.5908 -0.3591 0.3144 128ALA HB164989 6.506 3.421 17.620 -0.7658 -2.5025 -0.4345 128ALA HB264990 6.562 3.267 17.565 -1.7215 0.3013 2.5749 128ALA HB364991 6.533 3.403 17.447 1.3281 -0.7198 0.3235 128ALA C64992 6.802 3.386 17.671 0.1119 -0.3707 -0.1538 128ALA O64993 6.820 3.463 17.763 0.7332 -0.1451 0.5584 129VAL N64994 6.850 3.254 17.675 0.3002 -0.6833 -0.3383 129VAL HN64995 6.820 3.189 17.605 -1.6071 -0.3793 0.1357 129VAL CA64996 6.935 3.202 17.781 -0.2664 0.2425 0.1981 129VAL HA64997 6.881 3.220 17.873 -1.1648 -1.2802 -0.0056 129VAL CB64998 6.956 3.049 17.746 0.0049 0.7540 -0.4216 129VAL HB64999 6.997 3.043 17.643 0.9569 1.3140 -0.0935 129VAL CG165000 7.051 2.985 17.843 0.3079 0.0145 -0.4874 129VAL HG1165001 7.021 3.002 17.949 1.1379 -1.7387 0.0800 129VAL HG1265002 7.155 3.020 17.832 -0.0010 0.3827 -2.6915 129VAL HG1365003 7.046 2.874 17.834 -2.1285 -0.1742 1.7657 129VAL CG265004 6.819 2.972 17.756 0.2170 -0.1636 -0.0790 129VAL HG2165005 6.738 3.032 17.710 0.3760 -0.5160 -0.8430 129VAL HG2265006 6.783 2.951 17.859 0.5635 -0.7812 -0.0744 129VAL HG2365007 6.830 2.879 17.696 -0.5731 0.5558 -1.3745 129VAL C65008 7.064 3.280 17.790 -0.2645 -0.0557 0.1237 129VAL O65009 7.107 3.309 17.900 0.5856 -0.4711 -0.6274 130CYS N65010 7.129 3.317 17.678 -0.4626 0.2741 0.2578 130CYS HN65011 7.100 3.293 17.585 -0.2721 -0.3587 0.3610 130CYS CA65012 7.246 3.394 17.667 -0.6404 -0.1258 -0.5843 130CYS HA65013 7.318 3.346 17.732 -1.3487 -2.7656 -1.6124 130CYS CB65014 7.295 3.386 17.524 0.3567 0.7801 0.4693 130CYS HB165015 7.374 3.462 17.505 -0.4355 1.2023 -1.3896 130CYS HB265016 7.214 3.415 17.454 -0.2429 -2.8308 -0.5394 130CYS SG65017 7.349 3.223 17.473 -0.0619 -0.1613 0.0921 130CYS HG165018 7.227 3.173 17.484 -0.2759 -0.8271 -4.0548 130CYS C65019 7.240 3.534 17.721 0.3574 -0.6721 0.7502 130CYS O65020 7.329 3.574 17.797 -0.1551 0.7493 0.0562 131GLY N65021 7.122 3.598 17.686 -1.0291 -0.3897 -0.3806 131GLY HN65022 7.050 3.548 17.637 0.4465 -0.5442 -2.5681 131GLY CA65023 7.094 3.738 17.716 -0.1057 0.0970 0.0983 131GLY HA165024 7.007 3.780 17.668 -0.5451 0.9274 1.5519 131GLY HA265025 7.182 3.796 17.693 -0.2875 0.6060 0.6617 131GLY C65026 7.080 3.759 17.861 0.2754 0.0364 -0.3311 131GLY O65027 7.143 3.842 17.924 0.1952 -0.5416 0.3672 132VAL N65028 7.002 3.676 17.929 0.1357 0.1185 -0.6174 132VAL HN65029 6.954 3.605 17.879 2.0815 -0.4629 -1.7982 132VAL CA65030 6.999 3.676 18.077 -0.0091 -0.0915 -0.4743 132VAL HA65031 6.994 3.778 18.111 -1.3675 -0.5659 0.8552 132VAL CB65032 6.869 3.613 18.124 0.1727 -0.6419 0.0490 132VAL HB65033 6.883 3.503 18.122 -1.7411 -0.9020 -1.5679 132VAL CG165034 6.851 3.666 18.269 -0.1440 0.2796 0.1969 132VAL HG1165035 6.747 3.647 18.304 -0.2138 2.5269 1.4184 132VAL HG1265036 6.867 3.776 18.270 -0.2830 0.3220 -0.9687 132VAL HG1365037 6.920 3.627 18.346 0.4570 0.3957 -0.2732 132VAL CG265038 6.749 3.653 18.043 -0.3225 -0.0726 -0.5484 132VAL HG2165039 6.655 3.612 18.085 0.4154 -2.6133 -1.2244 132VAL HG2265040 6.744 3.608 17.941 -0.1437 0.2830 -0.7193 132VAL HG2365041 6.743 3.762 18.023 0.1118 0.1671 0.5552 132VAL C65042 7.120 3.618 18.143 -0.1722 -0.6245 0.4175 132VAL O65043 7.159 3.667 18.251 -0.5932 0.0767 0.0041 133GLY N65044 7.191 3.524 18.086 -0.6025 -0.5389 0.2670 133GLY HN65045 7.161 3.484 17.999 -0.7511 2.1209 -1.0090 133GLY CA65046 7.314 3.467 18.140 0.0391 -0.1681 -0.3053 133GLY HA165047 7.342 3.390 18.069 -0.8199 0.3866 -1.2755 133GLY HA265048 7.293 3.426 18.238 -0.7460 1.6384 0.3044 133GLY C65049 7.426 3.570 18.153 -0.2217 0.5107 0.3816 133GLY O65050 7.505 3.565 18.244 -0.2417 -0.0157 -0.0027 134LEU N65051 7.426 3.665 18.051 -0.3024 0.2467 -0.1444 134LEU HN65052 7.368 3.664 17.970 -3.1781 3.2227 1.6144 134LEU CA65053 7.506 3.784 18.055 0.3985 0.5120 -0.3491 134LEU HA65054 7.607 3.745 18.047 -0.6051 -1.8368 -3.3288 134LEU CB65055 7.497 3.868 17.929 0.0999 -0.7622 0.4318 134LEU HB165056 7.394 3.911 17.932 0.2953 -0.3040 0.6788 134LEU HB265057 7.500 3.803 17.839 0.1429 -1.2925 0.8097 134LEU CG65058 7.605 3.983 17.911 0.2879 0.5504 -0.7256 134LEU HG65059 7.585 4.042 18.003 -2.1650 -2.5756 0.9594 134LEU CD165060 7.747 3.937 17.905 -0.6869 -0.4075 -0.3308 134LEU HD1165061 7.818 4.024 17.905 -0.5686 -0.4750 1.2904 134LEU HD1265062 7.765 3.884 17.810 2.3234 -1.0424 0.4744 134LEU HD1365063 7.785 3.873 17.987 2.3235 0.0627 -1.2088 134LEU CD265064 7.574 4.069 17.788 -0.5230 0.3010 -0.6933 134LEU HD2165065 7.558 4.003 17.701 1.0336 0.8223 -1.3993 134LEU HD2265066 7.666 4.127 17.766 1.0218 -0.7774 2.3219 134LEU HD2365067 7.481 4.130 17.797 0.8286 2.2148 1.5165 134LEU C65068 7.484 3.861 18.181 0.0488 0.0682 -0.2946 134LEU O65069 7.572 3.892 18.263 0.3962 0.1714 -0.4553 135VAL N65070 7.353 3.893 18.219 -0.0782 0.0766 0.2293 135VAL HN65071 7.281 3.879 18.151 1.6508 -1.8075 -1.3423 135VAL CA65072 7.313 3.964 18.334 0.0437 -0.4140 -0.5140 135VAL HA65073 7.371 4.054 18.330 -1.6820 0.8673 1.2460 135VAL CB65074 7.159 3.990 18.335 0.6339 -0.3107 -0.0373 135VAL HB65075 7.097 3.898 18.342 -3.0629 2.0045 0.3815 135VAL CG165076 7.122 4.073 18.460 -0.2898 0.5583 -0.2564 135VAL HG1165077 7.012 4.087 18.456 0.0140 3.1484 -1.8107 135VAL HG1265078 7.174 4.171 18.453 0.4572 0.0427 -2.7941 135VAL HG1365079 7.153 4.017 18.550 -1.0671 0.5369 0.0088 135VAL CG265080 7.115 4.068 18.211 -0.7204 -0.1180 0.1494 135VAL HG2165081 7.005 4.077 18.200 -0.9010 -2.0259 0.0703 135VAL HG2265082 7.147 4.010 18.122 1.1048 0.6452 0.2677 135VAL HG2365083 7.174 4.162 18.212 0.6662 -0.9621 0.8744 135VAL C65084 7.348 3.890 18.467 -0.6643 -0.8734 -0.8206 135VAL O65085 7.385 3.953 18.568 0.5124 -0.2774 -0.0945 136LYS N65086 7.343 3.756 18.474 0.4614 0.8506 0.2270 136LYS HN65087 7.305 3.714 18.392 -0.0183 1.0450 0.3484 136LYS CA65088 7.398 3.673 18.586 0.1395 0.2392 -0.1467 136LYS HA65089 7.365 3.727 18.673 -0.5874 2.8112 -1.9015 136LYS CB65090 7.323 3.530 18.588 -0.4263 -0.5371 -0.4556 136LYS HB165091 7.338 3.474 18.494 -0.9554 -1.5949 0.0666 136LYS HB265092 7.215 3.550 18.603 -0.1570 1.0474 -0.5060 136LYS CG65093 7.375 3.438 18.703 -0.3745 -0.3083 0.5047 136LYS HG165094 7.369 3.502 18.794 0.5156 3.6325 -1.9546 136LYS HG265095 7.481 3.406 18.712 -0.6868 -0.9507 2.4043 136LYS CD65096 7.292 3.316 18.703 0.7991 1.2660 -0.1062 136LYS HD165097 7.327 3.260 18.613 -0.6191 -0.4940 0.3671 136LYS HD265098 7.185 3.344 18.698 0.1314 -1.0105 0.3428 136LYS CE65099 7.311 3.228 18.832 0.1122 0.0660 0.0346 136LYS HE165100 7.269 3.288 18.916 -1.3842 2.0641 -2.0376 136LYS HE265101 7.418 3.208 18.855 1.0709 3.8596 -0.5409 136LYS NZ65102 7.233 3.109 18.811 -0.1203 0.7688 -0.1536 136LYS HZ165103 7.262 3.039 18.882 -1.0852 -0.4637 -0.9310 136LYS HZ265104 7.261 3.067 18.720 1.7839 -0.8171 1.0682 136LYS HZ365105 7.131 3.125 18.803 -0.2440 1.1760 1.7001 136LYS C65106 7.545 3.669 18.601 -0.2788 -0.4314 0.7757 136LYS O65107 7.592 3.675 18.712 -1.2863 0.0719 -0.2204 137ALA N65108 7.626 3.666 18.488 -0.0463 0.7437 -0.0216 137ALA HN65109 7.582 3.648 18.401 -0.6992 -3.5967 0.9652 137ALA CA65110 7.768 3.675 18.490 -0.3088 0.5292 0.0852 137ALA HA65111 7.797 3.618 18.577 -0.7743 1.3722 0.8113 137ALA CB65112 7.812 3.613 18.358 -0.0802 -0.7666 0.4291 137ALA HB165113 7.758 3.519 18.332 -0.3777 -0.1320 -1.4158 137ALA HB265114 7.923 3.601 18.359 -0.0622 -0.5860 0.9144 137ALA HB365115 7.779 3.683 18.279 -0.3959 -0.4744 0.8171 137ALA C65116 7.816 3.820 18.513 -0.4933 -0.3267 -0.1960 137ALA O65117 7.931 3.838 18.547 0.1484 0.5760 -0.5662 138PHE N65118 7.732 3.925 18.499 -0.2425 0.0439 0.0798 138PHE HN65119 7.647 3.922 18.447 0.4375 -2.6990 -1.0602 138PHE CA65120 7.771 4.055 18.543 -0.0174 -0.3294 -0.2488 138PHE HA65121 7.878 4.068 18.535 0.1198 -1.2831 -0.1006 138PHE CB65122 7.699 4.169 18.463 -0.0982 -0.7090 0.1251 138PHE HB165123 7.725 4.262 18.519 -1.6936 0.0652 -0.3697 138PHE HB265124 7.588 4.165 18.454 -0.3993 3.2743 0.2940 138PHE CG65125 7.752 4.199 18.317 -0.1576 0.3214 0.4545 138PHE CD165126 7.714 4.318 18.258 0.7306 0.0876 0.1486 138PHE HD165127 7.647 4.381 18.314 0.3139 -1.7191 1.8063 138PHE CE165128 7.758 4.348 18.128 0.1550 -0.2586 -0.2668 138PHE HE165129 7.719 4.440 18.089 -2.0481 -0.5768 1.0294 138PHE CZ65130 7.853 4.264 18.063 0.4769 -0.2995 -0.5151 138PHE HZ65131 7.898 4.299 17.971 -0.8731 0.4537 -0.9329 138PHE CD265132 7.844 4.114 18.249 0.2003 -0.0702 -0.1679 138PHE HD265133 7.872 4.027 18.308 -0.6361 -0.5680 -0.4837 138PHE CE265134 7.897 4.151 18.122 -0.7216 -0.0683 -0.7400 138PHE HE265135 7.984 4.103 18.080 -0.3310 -0.9386 0.9628 138PHE C65136 7.738 4.076 18.697 -0.5462 0.1329 -0.0279 138PHE O65137 7.808 4.150 18.769 -0.4337 0.0475 0.0557 139MET N65138 7.642 4.001 18.743 1.0868 0.7335 -0.0834 139MET HN65139 7.582 3.938 18.694 0.1515 1.4124 0.1676 139MET CA65140 7.601 4.031 18.875 -0.1148 -0.2755 -0.1107 139MET HA65141 7.693 4.032 18.931 1.6044 3.1869 -2.6075 139MET CB65142 7.533 4.170 18.905 -0.0780 -0.4519 0.6973 139MET HB165143 7.623 4.235 18.897 0.4405 -1.4142 -3.8757 139MET HB265144 7.494 4.180 19.009 -0.1527 -1.3152 0.7574 139MET CG65145 7.437 4.204 18.796 0.3681 -0.1765 0.5217 139MET HG165146 7.350 4.136 18.811 -0.8311 1.0733 -0.5364 139MET HG265147 7.466 4.185 18.690 -0.5414 -0.0528 0.2446 139MET SD65148 7.368 4.374 18.823 0.0318 -0.4721 -0.4225 139MET CE65149 7.273 4.359 18.662 -0.2865 -0.3292 0.1299 139MET HE165150 7.211 4.267 18.652 -0.1491 -0.8045 2.7741 139MET HE265151 7.337 4.369 18.572 2.3857 1.8854 2.1001 139MET HE365152 7.207 4.448 18.650 -0.8118 -0.8150 -0.6966 139MET C65153 7.515 3.922 18.943 -0.1850 -0.0552 -0.2142 139MET O65154 7.393 3.927 18.946 0.2730 0.6956 -0.1873 140LYS N65155 7.581 3.816 18.998 -0.0746 -0.8306 -0.9490 140LYS HN65156 7.680 3.807 18.988 0.5902 -1.3345 3.8007 140LYS CA65157 7.507 3.699 19.044 -0.0202 0.2752 -0.6018 140LYS HA65158 7.425 3.674 18.977 -1.5641 1.7642 0.6328 140LYS CB65159 7.604 3.580 19.047 -0.2912 0.6919 -0.2372 140LYS HB165160 7.700 3.603 19.098 -0.5842 0.3195 0.4939 140LYS HB265161 7.635 3.559 18.942 -0.2621 1.2895 -0.3543 140LYS CG65162 7.541 3.463 19.117 -0.3744 -0.3768 0.1662 140LYS HG165163 7.438 3.442 19.081 -1.0804 -0.3187 2.0500 140LYS HG265164 7.534 3.476 19.227 3.1018 -1.9992 0.7136 140LYS CD65165 7.622 3.327 19.109 1.1420 -0.4474 0.4539 140LYS HD165166 7.622 3.278 19.009 1.5313 -0.3922 0.4259 140LYS HD265167 7.561 3.259 19.172 3.0469 -0.8956 1.9060 140LYS CE65168 7.762 3.332 19.166 -0.3455 0.0239 -0.7479 140LYS HE165169 7.764 3.367 19.272 -1.6257 0.4976 -0.8660 140LYS HE265170 7.829 3.400 19.109 2.3659 -1.8461 0.0235 140LYS NZ65171 7.809 3.201 19.171 0.8718 0.0032 -0.4114 140LYS HZ165172 7.833 3.158 19.079 2.3276 -1.2417 0.4950 140LYS HZ265173 7.742 3.131 19.209 1.0500 0.4736 0.8088 140LYS HZ365174 7.896 3.206 19.227 1.4657 1.0147 -1.3881 140LYS C65175 7.436 3.725 19.179 1.2602 0.6062 -0.0763 140LYS O65176 7.316 3.683 19.192 0.3590 -0.3207 0.0338 141PRO N65177 7.481 3.791 19.293 -0.2948 -0.2345 0.9584 141PRO CD65178 7.620 3.834 19.307 0.0418 0.5420 0.2352 141PRO HD165179 7.640 3.915 19.235 -0.3400 -0.3184 -0.8697 141PRO HD265180 7.689 3.752 19.274 2.0737 2.4641 -0.5683 141PRO CA65181 7.409 3.799 19.419 0.3085 0.0768 -0.3778 141PRO HA65182 7.369 3.701 19.441 -1.2973 0.6730 -0.5277 141PRO CB65183 7.517 3.821 19.521 0.6888 -0.1554 -0.5555 141PRO HB165184 7.556 3.721 19.549 1.9095 -0.0300 -1.7270 141PRO HB265185 7.485 3.877 19.612 0.4392 -1.2318 0.0279 141PRO CG65186 7.625 3.893 19.445 0.4656 -0.0112 -1.1789 141PRO HG165187 7.596 4.001 19.442 -0.3526 -0.2545 -2.5534 141PRO HG265188 7.720 3.899 19.503 0.0257 1.0308 -0.5214 141PRO C65189 7.294 3.897 19.412 0.2113 0.0750 0.4459 141PRO O65190 7.191 3.870 19.468 -0.5687 0.8387 0.6041 142TYR N65191 7.310 4.003 19.334 -0.2042 0.1927 0.3589 142TYR HN65192 7.403 4.020 19.302 -0.8850 0.4069 -1.6114 142TYR CA65193 7.209 4.094 19.292 0.0333 -0.9237 -0.2330 142TYR HA65194 7.154 4.126 19.379 0.7478 -0.1880 -0.0335 142TYR CB65195 7.271 4.222 19.214 -0.1199 0.2388 0.4325 142TYR HB165196 7.188 4.279 19.168 1.3636 1.5560 -0.7207 142TYR HB265197 7.325 4.194 19.121 -1.0018 -3.2964 0.8526 142TYR CG65198 7.367 4.311 19.296 0.2105 0.7401 -0.7756 142TYR CD165199 7.376 4.312 19.433 0.4606 0.4762 -1.5195 142TYR HD165200 7.314 4.252 19.499 -0.8364 1.0160 -2.2228 142TYR CE165201 7.470 4.394 19.502 -0.7779 -0.3420 -0.1293 142TYR HE165202 7.469 4.400 19.610 -1.2033 0.6863 -0.1782 142TYR CZ65203 7.552 4.481 19.427 -0.0768 -0.7564 0.5210 142TYR OH65204 7.639 4.572 19.497 0.0395 0.4378 0.5952 142TYR HH65205 7.649 4.534 19.584 0.3254 -0.1776 0.3034 142TYR CD265206 7.461 4.384 19.219 -0.6230 0.5726 0.6285 142TYR HD265207 7.461 4.374 19.111 -3.5506 0.9951 0.5008 142TYR CE265208 7.555 4.465 19.288 -0.8587 0.0090 0.2729 142TYR HE265209 7.621 4.525 19.226 -1.1701 -0.5666 -0.6291 142TYR C65210 7.104 4.019 19.201 -0.0839 0.7905 -0.4800 142TYR O65211 6.984 4.026 19.223 -0.4210 -0.4402 -0.1251 143TYR N65212 7.148 3.935 19.101 -0.6645 0.0110 -0.4650 143TYR HN65213 7.239 3.930 19.062 -1.3337 -0.5302 -2.0453 143TYR CA65214 7.051 3.863 19.019 0.0246 -0.5859 -0.4399 143TYR HA65215 6.979 3.933 18.980 0.1425 -2.0840 -3.6976 143TYR CB65216 7.119 3.813 18.887 -0.0057 -0.1708 -0.1031 143TYR HB165217 7.209 3.765 18.931 0.1042 0.6052 0.5430 143TYR HB265218 7.147 3.901 18.825 -2.2493 0.5792 -0.1549 143TYR CG65219 7.049 3.723 18.801 -0.0113 0.5104 -0.5179 143TYR CD165220 6.988 3.770 18.680 -0.1734 0.8862 -0.2424 143TYR HD165221 6.982 3.874 18.651 0.0011 0.6804 -1.0407 143TYR CE165222 6.900 3.684 18.608 -0.1216 -0.2563 0.2018 143TYR HE165223 6.834 3.718 18.529 -1.8220 -1.7119 0.9335 143TYR CZ65224 6.890 3.551 18.642 0.6717 0.9163 -0.3900 143TYR OH65225 6.796 3.474 18.579 -0.1701 0.1751 0.7600 143TYR HH65226 6.731 3.533 18.540 -0.1634 0.8505 1.7395 143TYR CD265227 7.038 3.591 18.832 0.0448 -0.5517 0.0336 143TYR HD265228 7.082 3.560 18.925 -0.2771 0.4850 0.5532 143TYR CE265229 6.957 3.504 18.760 0.7886 0.6479 -0.0425 143TYR HE265230 6.942 3.408 18.806 2.7491 0.4027 0.1778 143TYR C65231 6.968 3.751 19.088 0.0364 -0.3055 0.7300 143TYR O65232 6.844 3.752 19.073 -0.5285 0.0885 -0.1525 144ASN N65233 7.027 3.664 19.170 0.0404 -0.0674 0.5244 144ASN HN65234 7.122 3.684 19.195 -0.2997 -0.7496 2.5440 144ASN CA65235 6.955 3.563 19.247 -0.4150 -0.1535 -0.2542 144ASN HA65236 6.886 3.515 19.179 -1.1497 -0.4558 0.6928 144ASN CB65237 7.065 3.461 19.309 -0.8226 0.2729 -0.3848 144ASN HB165238 7.016 3.392 19.380 2.3427 -0.7889 0.9183 144ASN HB265239 7.131 3.520 19.376 -0.8212 2.0110 -1.8175 144ASN CG65240 7.140 3.380 19.207 -0.4348 0.0099 0.7892 144ASN OD165241 7.102 3.381 19.091 0.3459 0.5341 0.7304 144ASN ND265242 7.242 3.300 19.245 0.1938 -0.3678 -0.3518 144ASN HD2165243 7.264 3.296 19.342 -3.5752 0.1345 0.6989 144ASN HD2265244 7.270 3.233 19.176 0.9090 -0.1024 -0.3233 144ASN C65245 6.857 3.614 19.353 -0.3904 -0.2282 0.0129 144ASN O65246 6.742 3.578 19.369 -0.2728 -0.5133 0.4820 145SER N65247 6.895 3.717 19.428 0.6640 -0.0303 0.2194 145SER HN65248 6.976 3.774 19.417 -0.6984 2.0437 0.5626 145SER CA65249 6.813 3.759 19.544 -0.6000 -0.3029 0.0336 145SER HA65250 6.769 3.673 19.592 1.9839 -0.4602 2.3327 145SER CB65251 6.892 3.841 19.643 0.2044 0.1513 -0.5090 145SER HB165252 6.980 3.781 19.673 0.8509 0.4554 -1.7178 145SER HB265253 6.828 3.863 19.731 0.8177 -2.4385 0.6635 145SER OG65254 6.959 3.959 19.595 0.3775 -0.3882 -0.2325 145SER HG165255 7.042 3.933 19.554 2.6036 4.3130 0.6127 145SER C65256 6.696 3.839 19.488 0.1918 0.1696 -0.4266 145SER O65257 6.590 3.845 19.552 0.7234 0.4342 0.6228 146LEU N65258 6.710 3.904 19.370 0.1020 0.4107 0.0527 146LEU HN65259 6.804 3.923 19.340 -0.2429 1.3910 -0.4522 146LEU CA65260 6.601 3.986 19.323 -0.0193 0.2866 -0.5137 146LEU HA65261 6.536 4.014 19.405 0.4543 1.4999 -0.5416 146LEU CB65262 6.644 4.125 19.258 -0.5496 1.2961 -0.1080 146LEU HB165263 6.556 4.188 19.237 -1.9457 -0.8544 -1.1255 146LEU HB265264 6.691 4.098 19.161 -1.9976 3.3255 -1.4457 146LEU CG65265 6.736 4.212 19.343 -0.2931 0.1714 -0.0900 146LEU HG65266 6.828 4.169 19.387 1.0365 2.3953 -0.5436 146LEU CD165267 6.791 4.328 19.263 0.6792 0.6184 0.2406 146LEU HD1165268 6.830 4.289 19.167 -1.1791 -1.3735 0.2167 146LEU HD1265269 6.873 4.377 19.320 0.8776 -2.7548 3.2034 146LEU HD1365270 6.711 4.400 19.237 -0.7636 -0.2337 2.0655 146LEU CD265271 6.662 4.265 19.458 0.7817 0.0738 0.1490 146LEU HD2165272 6.628 4.170 19.505 -0.7649 0.9303 0.8257 146LEU HD2265273 6.568 4.315 19.428 -0.1299 -0.3188 2.2025 146LEU HD2365274 6.719 4.332 19.526 -0.6705 0.7355 0.7531 146LEU C65275 6.511 3.913 19.222 -0.0794 -0.2935 0.3373 146LEU O65276 6.435 3.973 19.146 0.7391 0.1810 0.4892 147GLY N65277 6.517 3.782 19.223 0.2572 0.4097 -0.4368 147GLY HN65278 6.567 3.724 19.287 -2.5754 -2.3779 -0.4943 147GLY CA65279 6.427 3.690 19.146 -0.8263 -0.2922 -0.0606 147GLY HA165280 6.325 3.724 19.136 -0.5249 0.8793 0.6190 147GLY HA265281 6.420 3.593 19.193 -2.9786 0.0315 0.4086 147GLY C65282 6.472 3.656 19.004 0.1417 -0.2293 0.2207 147GLY O65283 6.420 3.557 18.948 -0.2135 0.3413 0.3038 148GLY N65284 6.576 3.731 18.961 -0.1750 0.6580 -0.2534 148GLY HN65285 6.632 3.785 19.023 0.7699 1.3731 -1.6791 148GLY CA65286 6.636 3.709 18.830 0.5523 -0.2153 -0.4744 148GLY HA165287 6.668 3.606 18.818 0.0738 -0.1666 -2.5081 148GLY HA265288 6.720 3.777 18.829 -1.1522 2.0779 1.3070 148GLY C65289 6.550 3.737 18.704 -0.1856 -0.8402 -0.6637 148GLY O65290 6.584 3.701 18.588 -0.0586 -0.1291 -0.2375 149GLY N65291 6.441 3.814 18.724 -0.0946 0.2183 -0.4720 149GLY HN65292 6.409 3.839 18.815 -0.4479 -0.1674 -0.4900 149GLY CA65293 6.370 3.873 18.606 0.7043 0.1446 -0.2693 149GLY HA165294 6.441 3.921 18.541 2.8220 -1.8391 0.4366 149GLY HA265295 6.294 3.935 18.652 -0.4184 -1.5857 0.3183 149GLY C65296 6.299 3.773 18.521 0.2669 -0.0273 -0.1553 149GLY O65297 6.279 3.793 18.400 -0.4082 0.0633 0.1306 150ALA N65298 6.244 3.658 18.572 0.8596 -0.1054 -0.0688 150ALA HN65299 6.237 3.661 18.672 -2.1709 0.2410 -0.2170 150ALA CA65300 6.156 3.560 18.511 0.6601 -0.7360 0.5320 150ALA HA65301 6.171 3.562 18.404 1.7787 1.0202 0.6825 150ALA CB65302 6.184 3.424 18.573 0.2772 0.2606 0.3898 150ALA HB165303 6.169 3.431 18.683 3.1838 1.4643 0.7982 150ALA HB265304 6.283 3.392 18.533 -0.1442 -2.3902 1.2525 150ALA HB365305 6.134 3.337 18.524 0.8019 0.2905 -0.2182 150ALA C65306 6.005 3.596 18.517 -0.4579 -0.6113 -0.2981 150ALA O65307 5.964 3.711 18.513 0.4247 -0.2831 -0.1379 151ASN N65308 5.914 3.500 18.507 -0.0614 0.3664 -0.5083 151ASN HN65309 5.943 3.405 18.500 -2.3966 -0.4482 0.1368 151ASN CA65310 5.762 3.517 18.496 -1.2082 0.1300 -0.2412 151ASN HA65311 5.743 3.616 18.533 2.9271 1.2362 -0.5364 151ASN CB65312 5.713 3.490 18.357 -0.0033 0.6124 -0.6082 151ASN HB165313 5.603 3.493 18.341 -0.3334 -0.4496 1.1011 151ASN HB265314 5.744 3.389 18.324 -0.2385 0.6584 -0.9719 151ASN CG65315 5.783 3.586 18.273 -0.3470 -0.3621 0.0126 151ASN OD165316 5.882 3.549 18.214 0.6978 -1.0803 0.4400 151ASN ND265317 5.732 3.711 18.275 -0.5819 -0.0894 0.3218 151ASN HD2165318 5.768 3.767 18.201 -1.5065 -0.3991 -0.3928 151ASN HD2265319 5.670 3.748 18.344 -0.1248 1.4272 -0.0571 151ASN C65320 5.689 3.425 18.589 -0.3948 0.6444 -0.1283 151ASN O65321 5.727 3.307 18.599 -0.7974 0.4971 -0.4204 152MET N65322 5.578 3.472 18.648 0.1743 0.1505 0.1074 152MET HN65323 5.560 3.569 18.630 -3.9538 -0.4726 -0.2003 152MET CA65324 5.490 3.398 18.732 0.3583 -0.6695 0.8420 152MET HA65325 5.463 3.307 18.680 1.4321 -0.5623 0.0583 152MET CB65326 5.542 3.360 18.873 -0.1021 0.6035 0.0839 152MET HB165327 5.638 3.307 18.858 -0.1811 0.6588 -0.6308 152MET HB265328 5.478 3.285 18.926 0.3433 0.7524 0.8476 152MET CG65329 5.574 3.472 18.964 -0.1085 0.0873 0.3780 152MET HG165330 5.480 3.530 18.963 0.8093 1.6744 -1.8046 152MET HG265331 5.648 3.536 18.911 -0.1241 -1.2963 -1.3946 152MET SD65332 5.639 3.414 19.125 0.0929 -0.0555 0.2011 152MET CE65333 5.501 3.486 19.217 0.1264 0.3153 0.1432 152MET HE165334 5.510 3.597 19.220 0.2702 0.4128 -2.0743 152MET HE265335 5.506 3.452 19.322 1.5804 -2.8078 -0.8369 152MET HE365336 5.403 3.461 19.172 0.4120 1.2466 -1.0539 152MET C65337 5.358 3.473 18.729 0.1866 0.5689 0.2320 152MET O65338 5.350 3.588 18.680 0.3169 0.0598 -0.2681 153VAL N65339 5.252 3.405 18.772 -0.1005 0.1025 0.2120 153VAL HN65340 5.250 3.307 18.792 -2.3599 -0.0554 -0.5585 153VAL CA65341 5.124 3.459 18.804 -0.5116 0.0198 -0.6553 153VAL HA65342 5.137 3.564 18.785 0.6944 -0.0322 -0.2072 153VAL CB65343 5.015 3.399 18.718 -0.1929 0.4434 -0.5188 153VAL HB65344 5.009 3.295 18.755 0.7524 0.8283 0.8351 153VAL CG165345 4.885 3.471 18.744 0.1339 -0.4599 -0.2241 153VAL HG1165346 4.855 3.461 18.851 0.3657 0.7934 -0.0278 153VAL HG1265347 4.804 3.411 18.697 -0.4989 0.8756 -0.8853 153VAL HG1365348 4.877 3.575 18.708 -2.9915 0.0197 1.4872 153VAL CG265349 5.046 3.387 18.571 0.0642 -0.0661 -0.2675 153VAL HG2165350 5.136 3.324 18.555 0.3390 0.7635 -2.2613 153VAL HG2265351 5.058 3.488 18.528 -1.4725 0.2280 -0.0635 153VAL HG2365352 4.960 3.330 18.527 -0.5837 0.1599 0.6710 153VAL C65353 5.102 3.430 18.952 0.1243 0.2490 0.3643 153VAL O65354 5.105 3.313 18.992 0.4793 0.0405 0.4471 154ALA N65355 5.077 3.531 19.029 -0.8089 -0.0096 0.3196 154ALA HN65356 5.074 3.624 18.993 -1.8552 -0.0665 0.2344 154ALA CA65357 5.036 3.521 19.167 0.7067 -0.4093 -0.1330 154ALA HA65358 5.103 3.453 19.216 1.5282 0.4957 0.0154 154ALA CB65359 5.058 3.662 19.217 0.0413 -0.2449 0.6917 154ALA HB165360 5.033 3.675 19.325 3.1021 -0.1590 1.4653 154ALA HB265361 5.004 3.737 19.156 0.7735 0.6154 1.0929 154ALA HB365362 5.164 3.694 19.217 0.1829 -0.6860 0.3089 154ALA C65363 4.893 3.483 19.200 0.4985 -0.4174 -0.0517 154ALA O65364 4.802 3.487 19.119 -0.2597 -0.4954 0.2754 155PRO N65365 4.868 3.439 19.325 0.2673 -0.0662 0.6830 155PRO CD65366 4.971 3.414 19.428 0.2499 0.1011 -0.3051 155PRO HD165367 5.025 3.503 19.466 0.6705 -1.3015 2.6556 155PRO HD265368 5.038 3.337 19.384 0.6833 0.3951 -0.1604 155PRO CA65369 4.733 3.444 19.379 0.7307 1.1277 -0.2265 155PRO HA65370 4.682 3.357 19.341 0.9788 0.6546 0.5098 155PRO CB65371 4.754 3.429 19.528 -0.3939 0.1452 0.3570 155PRO HB165372 4.664 3.380 19.571 -1.9146 0.7525 -1.9260 155PRO HB265373 4.783 3.523 19.579 1.4025 0.3420 -0.9267 155PRO CG65374 4.879 3.344 19.531 0.0569 0.7460 -0.1139 155PRO HG165375 4.927 3.358 19.630 -1.7467 -0.4629 0.9978 155PRO HG265376 4.851 3.239 19.510 2.3522 0.2606 -0.9263 155PRO C65377 4.645 3.571 19.360 0.3644 -0.3368 -0.2228 155PRO O65378 4.699 3.682 19.370 0.1842 0.2930 -0.0343 156GLY N65379 4.512 3.552 19.353 0.3090 0.8932 0.4375 156GLY HN65380 4.472 3.461 19.343 -0.6537 1.2150 1.1098 156GLY CA65381 4.411 3.658 19.344 0.2339 0.2290 -0.1598 156GLY HA165382 4.456 3.744 19.390 2.5693 -0.7474 -0.4948 156GLY HA265383 4.324 3.623 19.398 0.6959 -0.1250 0.3651 156GLY C65384 4.367 3.677 19.207 0.3850 -0.4629 -0.4341 156GLY O65385 4.278 3.756 19.176 0.2899 -0.4413 0.2372 157TYR N65386 4.431 3.602 19.116 -0.6340 -0.1341 -0.2513 157TYR HN65387 4.499 3.537 19.149 -0.4899 1.1163 2.1526 157TYR CA65388 4.401 3.593 18.977 0.1120 -0.0116 0.4647 157TYR HA65389 4.313 3.650 18.951 -3.4283 -5.1131 -0.2638 157TYR CB65390 4.530 3.621 18.886 -0.2069 -0.3243 0.0960 157TYR HB165391 4.503 3.614 18.778 -1.7045 -2.3223 0.5500 157TYR HB265392 4.620 3.556 18.894 0.0438 -0.0293 -0.2863 157TYR CG65393 4.582 3.760 18.922 0.1896 -0.0730 -0.1620 157TYR CD165394 4.560 3.859 18.830 -0.1479 0.0225 0.5242 157TYR HD165395 4.504 3.844 18.739 2.4624 -1.0989 -1.0043 157TYR CE165396 4.619 3.982 18.849 -0.5536 0.7755 0.1969 157TYR HE165397 4.590 4.061 18.782 -0.5121 2.5749 2.2033 157TYR CZ65398 4.698 4.012 18.964 -0.5745 0.2423 0.1460 157TYR OH65399 4.747 4.141 18.968 0.0998 0.3473 0.0826 157TYR HH65400 4.734 4.179 18.881 -0.8590 0.9260 0.4614 157TYR CD265401 4.659 3.784 19.035 -0.0873 0.5873 -0.4859 157TYR HD265402 4.689 3.705 19.102 -0.1753 -0.9962 -2.2222 157TYR CE265403 4.719 3.908 19.062 -0.0760 0.8268 -0.1848 157TYR HE265404 4.772 3.921 19.155 -1.2494 -0.8378 0.7726 157TYR C65405 4.368 3.450 18.940 0.4233 -0.2330 0.0589 157TYR O65406 4.428 3.358 18.984 0.1304 -0.1215 0.2163 158SER N65407 4.272 3.416 18.855 0.3446 -0.0581 0.1562 158SER HN65408 4.212 3.482 18.809 -1.8017 -2.0046 -0.0381 158SER CA65409 4.254 3.280 18.799 0.2639 -0.7328 -0.4727 158SER HA65410 4.276 3.221 18.886 1.9090 1.8662 1.0210 158SER CB65411 4.109 3.246 18.773 -0.5041 0.3370 -0.3823 158SER HB165412 4.044 3.270 18.859 -1.7134 -0.4241 -1.0527 158SER HB265413 4.093 3.136 18.767 0.3874 0.2163 -0.6740 158SER OG65414 4.067 3.318 18.660 -0.4839 0.6471 0.3593 158SER HG165415 3.980 3.357 18.675 0.3659 2.6862 0.4260 158SER C65416 4.353 3.237 18.693 -0.1924 -0.3354 -0.3471 158SER O65417 4.415 3.311 18.613 0.5622 -0.5794 -0.0781 159THR N65418 4.369 3.103 18.695 -0.5776 0.3788 -0.0949 159THR HN65419 4.330 3.052 18.772 -1.2270 -0.7168 -1.1233 159THR CA65420 4.446 3.040 18.594 -0.0577 -0.2994 1.1270 159THR HA65421 4.538 3.096 18.588 -1.0744 1.3001 -1.7470 159THR CB65422 4.475 2.895 18.620 0.0233 -0.6100 0.4715 159THR HB65423 4.378 2.841 18.617 -0.1465 -0.4719 2.1038 159THR OG165424 4.517 2.891 18.755 0.0409 0.9042 -0.0514 159THR HG165425 4.569 2.969 18.777 0.0083 1.0419 -0.4663 159THR CG265426 4.587 2.838 18.530 -0.4994 -0.1698 -0.9824 159THR HG2165427 4.628 2.738 18.554 1.9049 1.1580 0.8807 159THR HG2265428 4.672 2.906 18.552 -0.3929 -0.6584 0.1955 159THR HG2365429 4.564 2.854 18.423 -1.4638 -0.2433 -0.7978 159THR C65430 4.388 3.056 18.461 -0.0011 0.1952 0.6356 159THR O65431 4.467 3.081 18.367 0.4063 -0.5637 -0.4129 160GLY N65432 4.258 3.053 18.441 -0.1906 0.0119 -0.5414 160GLY HN65433 4.201 3.022 18.517 1.2148 -0.5992 0.2932 160GLY CA65434 4.190 3.095 18.321 -0.4847 -0.4746 0.6665 160GLY HA165435 4.084 3.086 18.341 -0.3768 1.7509 2.5570 160GLY HA265436 4.233 3.042 18.238 -0.4207 1.8583 -0.8738 160GLY C65437 4.221 3.232 18.290 0.1127 0.0367 0.1824 160GLY O65438 4.240 3.270 18.172 -0.1252 -0.5802 -0.0508 161THR N65439 4.218 3.324 18.388 -0.1753 -0.4122 -0.2331 161THR HN65440 4.188 3.304 18.481 1.3607 0.8746 0.5894 161THR CA65441 4.239 3.468 18.359 0.2958 0.3921 -0.1973 161THR HA65442 4.173 3.499 18.279 -1.1193 -1.9581 -0.0264 161THR CB65443 4.216 3.555 18.483 0.1392 -0.6299 0.3619 161THR HB65444 4.241 3.499 18.576 0.2965 -2.4999 -0.7684 161THR OG165445 4.079 3.603 18.498 0.0162 -0.1284 0.2038 161THR HG165446 4.020 3.536 18.464 -0.2809 -0.6135 1.6282 161THR CG265447 4.294 3.688 18.482 -0.4414 0.3157 -0.2882 161THR HG2165448 4.404 3.677 18.466 -0.8159 -1.5823 -1.9335 161THR HG2265449 4.272 3.742 18.577 -3.2487 -0.1579 -0.5787 161THR HG2365450 4.266 3.741 18.389 2.9714 0.5979 -1.3106 161THR C65451 4.379 3.486 18.306 0.1929 0.0037 0.1455 161THR O65452 4.392 3.559 18.200 0.3705 -0.1630 0.3496 162ALA N65453 4.483 3.422 18.367 -0.5245 0.3018 -0.7800 162ALA HN65454 4.462 3.362 18.443 3.2849 -0.0327 0.2173 162ALA CA65455 4.615 3.431 18.321 -1.2362 0.1916 0.4279 162ALA HA65456 4.650 3.533 18.325 -0.7654 0.0794 -0.5641 162ALA CB65457 4.710 3.336 18.401 0.7379 0.2506 0.1816 162ALA HB165458 4.690 3.365 18.507 -0.6240 -0.3910 0.1126 162ALA HB265459 4.816 3.343 18.368 0.6320 -0.1711 -0.2504 162ALA HB365460 4.668 3.236 18.381 1.8406 0.3532 -3.2865 162ALA C65461 4.630 3.389 18.175 -0.5109 0.8322 0.0031 162ALA O65462 4.683 3.459 18.096 -0.3662 0.1472 -0.4571 163VAL N65463 4.572 3.272 18.134 0.2791 0.4225 -0.5512 163VAL HN65464 4.526 3.226 18.209 -0.6220 1.2145 -0.5994 163VAL CA65465 4.568 3.234 17.994 -0.5049 0.2897 0.0020 163VAL HA65466 4.670 3.229 17.959 -0.6357 0.2971 -0.3882 163VAL CB65467 4.510 3.094 17.980 -0.0457 0.4122 0.7229 163VAL HB65468 4.421 3.090 18.046 -0.2299 -2.2519 0.4286 163VAL CG165469 4.443 3.069 17.844 -0.0454 -0.0832 0.3671 163VAL HG1165470 4.361 3.136 17.809 3.0165 3.7400 -0.0741 163VAL HG1265471 4.414 2.961 17.843 0.6202 -0.2707 0.6633 163VAL HG1365472 4.514 3.072 17.758 -0.7853 -1.6545 -0.3581 163VAL CG265473 4.605 2.981 18.035 0.0473 0.7353 -0.4924 163VAL HG2165474 4.621 2.985 18.145 0.3624 -1.8994 -0.3839 163VAL HG2265475 4.706 2.973 17.988 -0.4112 -0.6005 -1.3102 163VAL HG2365476 4.551 2.886 18.015 -1.0199 1.0848 0.6259 163VAL C65477 4.498 3.336 17.895 -0.6243 -0.4036 0.2499 163VAL O65478 4.552 3.365 17.787 0.1065 -0.5310 -0.4792 164GLY N65479 4.387 3.390 17.942 -0.7348 -0.2452 0.1920 164GLY HN65480 4.357 3.354 18.030 0.7195 0.8978 1.2080 164GLY CA65481 4.311 3.493 17.874 -0.1431 -0.1497 -1.2382 164GLY HA165482 4.229 3.510 17.943 2.4166 0.3229 1.9656 164GLY HA265483 4.267 3.451 17.785 -3.8248 1.4665 -0.3777 164GLY C65484 4.381 3.623 17.844 0.5240 -0.3013 -0.5071 164GLY O65485 4.385 3.674 17.734 0.1031 -0.2131 -0.5244 165ALA N65486 4.459 3.653 17.947 -0.8948 -0.1289 -0.6411 165ALA HN65487 4.456 3.593 18.026 -0.9872 -1.2431 -1.4750 165ALA CA65488 4.546 3.772 17.948 -0.3234 -0.1195 -0.9849 165ALA HA65489 4.475 3.851 17.925 -2.3775 -1.3948 0.6621 165ALA CB65490 4.595 3.811 18.085 -1.0753 0.1538 0.6644 165ALA HB165491 4.667 3.732 18.117 0.5225 1.3022 0.0244 165ALA HB265492 4.519 3.819 18.165 -2.6073 1.2986 -0.8374 165ALA HB365493 4.644 3.911 18.082 -0.3043 -0.2070 0.7981 165ALA C65494 4.659 3.768 17.850 -0.1418 -1.3556 0.2188 165ALA O65495 4.676 3.860 17.775 -0.1163 0.1426 0.1645 166GLU N65496 4.730 3.653 17.843 -0.0925 -0.3174 0.0535 166GLU HN65497 4.709 3.584 17.912 1.7262 -0.8121 0.1602 166GLU CA65498 4.830 3.624 17.750 -0.4281 -0.8197 -0.6771 166GLU HA65499 4.900 3.706 17.747 1.4643 -2.3536 -0.6324 166GLU CB65500 4.909 3.497 17.799 0.2515 0.5798 0.6996 166GLU HB165501 4.973 3.465 17.714 -1.0327 -2.3854 0.7107 166GLU HB265502 4.828 3.422 17.803 -0.8356 1.5426 -1.6757 166GLU CG65503 4.999 3.513 17.930 0.0101 0.2808 0.1475 166GLU HG165504 5.045 3.414 17.950 0.5742 0.4621 -0.2074 166GLU HG265505 4.932 3.545 18.013 -1.0073 1.3895 -1.0666 166GLU CD65506 5.113 3.611 17.904 -0.0962 0.1526 -0.0375 166GLU OE165507 5.187 3.593 17.806 -0.3395 0.4406 -0.0271 166GLU OE265508 5.131 3.707 17.983 0.3776 0.1581 0.1181 166GLU C65509 4.778 3.608 17.614 -0.5782 -0.2060 0.2855 166GLU O65510 4.846 3.651 17.521 -0.2572 -0.5905 -0.0356 167ILE N65511 4.659 3.556 17.595 -0.3311 -0.1259 0.0514 167ILE HN65512 4.618 3.511 17.674 -0.9705 -0.0929 -0.2537 167ILE CA65513 4.590 3.551 17.469 -0.5748 -0.6254 0.0368 167ILE HA65514 4.662 3.514 17.397 -1.3421 -0.6878 -0.7192 167ILE CB65515 4.460 3.465 17.471 0.2729 0.3065 0.1434 167ILE HB65516 4.393 3.503 17.551 0.2403 1.1439 -0.2646 167ILE CG265517 4.388 3.483 17.337 0.5553 0.0044 -0.3389 167ILE HG2165518 4.353 3.586 17.319 1.0359 0.3090 0.4423 167ILE HG2265519 4.299 3.417 17.339 0.9992 -0.5885 1.1698 167ILE HG2365520 4.442 3.456 17.243 -0.0340 0.4050 -0.8009 167ILE CG165521 4.488 3.312 17.482 0.8366 -0.6804 0.0620 167ILE HG1165522 4.562 3.306 17.565 1.6868 0.7439 -0.5533 167ILE HG1265523 4.544 3.274 17.394 1.2281 0.1225 -0.0397 167ILE CD65524 4.370 3.226 17.531 0.6294 0.2659 -0.2168 167ILE HD165525 4.348 3.247 17.638 -0.4943 -0.8817 -0.1940 167ILE HD265526 4.398 3.119 17.522 0.4680 0.0604 1.4694 167ILE HD365527 4.280 3.228 17.465 0.6302 -2.3360 -0.4104 167ILE C65528 4.566 3.692 17.414 0.1890 -0.0378 -0.1325 167ILE O65529 4.607 3.724 17.304 -0.1723 0.1686 -0.2025 168ILE N65530 4.502 3.787 17.484 -0.1426 0.1160 -0.0695 168ILE HN65531 4.463 3.767 17.574 1.7498 0.0371 0.7669 168ILE CA65532 4.475 3.914 17.440 0.1080 0.3318 -0.0665 168ILE HA65533 4.430 3.901 17.342 0.6412 3.1952 -0.7808 168ILE CB65534 4.371 3.982 17.527 0.0560 -0.3165 -0.1948 168ILE HB65535 4.288 3.910 17.544 -1.6004 1.4002 -0.6897 168ILE CG265536 4.422 4.021 17.664 0.1991 0.6104 0.6443 168ILE HG2165537 4.513 4.085 17.664 -0.0962 1.0684 -0.8237 168ILE HG2265538 4.449 3.931 17.722 0.5158 -0.8295 -1.6118 168ILE HG2365539 4.335 4.069 17.715 0.3257 3.3084 -1.4042 168ILE CG165540 4.309 4.100 17.453 0.4440 -0.3043 -0.0603 168ILE HG1165541 4.382 4.151 17.386 -0.6939 2.5439 0.7049 168ILE HG1265542 4.279 4.166 17.538 -0.7163 0.1563 -0.8025 168ILE CD65543 4.191 4.059 17.360 -0.1027 -0.1601 -0.8344 168ILE HD165544 4.232 3.985 17.288 2.5640 -1.3677 1.7284 168ILE HD265545 4.155 4.155 17.316 -0.4016 0.7117 1.1679 168ILE HD365546 4.110 4.010 17.419 -0.9264 1.7337 -0.2916 168ILE C65547 4.603 4.006 17.426 -0.1949 -0.1728 -0.0449 168ILE O65548 4.616 4.087 17.339 0.3967 0.1616 0.0906 169GLY N65549 4.708 3.990 17.512 0.1626 -0.8580 0.2624 169GLY HN65550 4.698 3.917 17.579 -0.9560 -0.9296 0.0299 169GLY CA65551 4.840 4.061 17.501 -0.6193 0.3298 -0.8452 169GLY HA165552 4.901 3.999 17.565 -0.4676 -0.2050 -1.4962 169GLY HA265553 4.837 4.163 17.536 1.5528 0.2641 -0.3096 169GLY C65554 4.905 4.036 17.369 -0.6045 -0.0707 -0.0454 169GLY O65555 4.954 4.125 17.303 0.5273 -0.6085 0.1627 170THR N65556 4.911 3.906 17.331 -0.3826 -0.5799 -0.2958 170THR HN65557 4.879 3.838 17.397 0.9046 1.4789 2.6573 170THR CA65558 4.977 3.865 17.216 0.1932 -0.2856 -0.2842 170THR HA65559 5.065 3.925 17.201 0.8413 -1.4615 -1.4942 170THR CB65560 5.022 3.720 17.228 -0.0369 -0.0065 -0.4556 170THR HB65561 4.934 3.653 17.215 0.2487 -0.8136 1.4221 170THR OG165562 5.069 3.693 17.362 -0.6260 0.1658 0.1460 170THR HG165563 4.993 3.692 17.421 0.0158 1.6826 1.0618 170THR CG265564 5.131 3.690 17.129 -0.8362 -0.6504 -0.1681 170THR HG2165565 5.220 3.757 17.137 1.4509 -3.2629 -1.6728 170THR HG2265566 5.093 3.689 17.025 1.6175 -0.5927 -1.1469 170THR HG2365567 5.171 3.589 17.152 -0.7437 -0.5747 0.0095 170THR C65568 4.891 3.884 17.098 -0.5360 -0.4954 0.9144 170THR O65569 4.940 3.895 16.983 0.1664 -0.2673 -0.4628 171PHE N65570 4.756 3.898 17.113 -0.1971 0.3036 -0.2059 171PHE HN65571 4.712 3.906 17.202 0.6140 2.1109 0.0768 171PHE CA65572 4.657 3.922 17.007 0.2073 -0.6340 -0.0116 171PHE HA65573 4.681 3.847 16.933 -3.3231 -2.3919 0.4216 171PHE CB65574 4.515 3.895 17.048 0.2449 0.3897 0.1874 171PHE HB165575 4.513 3.931 17.153 -0.6858 2.6218 -0.5215 171PHE HB265576 4.493 3.786 17.047 -4.3491 1.1277 0.7754 171PHE CG65577 4.410 3.977 16.970 -0.2316 -0.5969 -0.6443 171PHE CD165578 4.393 3.947 16.834 -0.4206 0.8759 -0.7575 171PHE HD165579 4.447 3.864 16.791 -2.0817 1.1521 -3.6326 171PHE CE165580 4.305 4.012 16.756 0.0405 0.0248 0.5863 171PHE HE165581 4.307 3.999 16.649 0.8815 -1.1352 0.7240 171PHE CZ65582 4.219 4.108 16.816 -0.1070 -0.4479 0.3656 171PHE HZ65583 4.140 4.159 16.762 0.8331 -0.5328 -1.1375 171PHE CD265584 4.335 4.080 17.030 -0.1512 0.2641 -0.4833 171PHE HD265585 4.357 4.114 17.130 3.2120 1.4093 -1.4745 171PHE CE265586 4.231 4.136 16.952 0.2333 -0.1975 -0.5017 171PHE HE265587 4.169 4.217 16.989 0.0556 -1.0242 1.0960 171PHE C65588 4.687 4.054 16.929 0.4888 -0.2197 0.0462 171PHE O65589 4.697 4.058 16.805 -0.0733 0.5393 -0.0502 172VAL N65590 4.702 4.167 17.003 -0.4296 -0.3389 0.1579 172VAL HN65591 4.675 4.162 17.098 -0.5920 0.0503 0.1366 172VAL CA65592 4.732 4.303 16.966 0.2175 -0.5348 0.2261 172VAL HA65593 4.662 4.334 16.890 -0.0368 -0.9365 0.2937 172VAL CB65594 4.726 4.390 17.091 0.2300 -0.4500 0.2079 172VAL HB65595 4.790 4.338 17.165 0.9058 -1.4803 -1.0317 172VAL CG165596 4.764 4.536 17.075 -0.1008 -0.2222 -0.3267 172VAL HG1165597 4.865 4.544 17.029 -0.1474 -1.5088 -0.7025 172VAL HG1265598 4.765 4.589 17.172 -1.8274 0.7075 -0.7619 172VAL HG1365599 4.683 4.584 17.016 0.3440 0.1495 -0.6452 172VAL CG265600 4.582 4.385 17.147 -0.4282 -0.1044 0.2611 172VAL HG2165601 4.558 4.284 17.187 3.7038 -0.8746 1.2106 172VAL HG2265602 4.502 4.409 17.073 -1.9800 -1.8488 1.2796 172VAL HG2365603 4.561 4.459 17.227 0.5598 1.0452 -0.5081 172VAL C65604 4.871 4.311 16.904 0.4945 0.1649 -0.1468 172VAL O65605 4.888 4.364 16.792 0.6981 0.1463 0.5617 173LEU N65606 4.973 4.241 16.963 -0.2238 0.0078 -0.0724 173LEU HN65607 4.944 4.193 17.046 -1.1584 -0.3037 -0.5683 173LEU CA65608 5.105 4.232 16.903 0.3807 0.3925 -0.1184 173LEU HA65609 5.135 4.335 16.888 0.1749 0.3044 -1.2737 173LEU CB65610 5.205 4.162 16.993 -0.4044 0.1408 0.1233 173LEU HB165611 5.168 4.061 17.020 -1.4547 0.5893 0.3962 173LEU HB265612 5.214 4.213 17.091 -0.3905 0.1136 0.1354 173LEU CG65613 5.339 4.134 16.925 -0.2326 -0.3529 0.5689 173LEU HG65614 5.330 4.095 16.822 -0.8440 0.8568 0.1439 173LEU CD165615 5.432 4.255 16.916 -0.6101 0.5415 0.1112 173LEU HD1165616 5.396 4.334 16.985 1.2162 0.3097 1.3928 173LEU HD1265617 5.424 4.317 16.824 2.0724 0.5358 -0.1995 173LEU HD1365618 5.540 4.239 16.934 -0.1083 2.5021 -0.8793 173LEU CD265619 5.409 4.032 17.008 -0.1216 -0.6535 -0.0515 173LEU HD2165620 5.388 4.048 17.116 -0.9822 -2.0973 0.0220 173LEU HD2265621 5.519 4.049 17.007 -0.2401 0.2201 0.4226 173LEU HD2365622 5.379 3.928 16.987 -0.6456 -0.7013 0.8789 173LEU C65623 5.106 4.187 16.762 -0.2894 0.2033 -0.1093 173LEU O65624 5.152 4.249 16.668 0.4357 0.3924 0.4279 174VAL N65625 5.057 4.070 16.746 0.3277 0.8294 -0.1226 174VAL HN65626 5.023 4.028 16.830 2.1356 -0.4433 0.0200 174VAL CA65627 5.058 3.993 16.621 -0.4078 0.9144 -0.5799 174VAL HA65628 5.158 3.997 16.580 0.0831 -0.9837 0.2938 174VAL CB65629 5.020 3.844 16.651 -0.4506 -0.3915 -0.3290 174VAL HB65630 4.925 3.830 16.708 0.0081 -3.6630 -0.2267 174VAL CG165631 5.006 3.770 16.518 0.6452 0.2455 0.2849 174VAL HG1165632 4.909 3.808 16.478 0.7349 1.7631 1.4207 174VAL HG1265633 4.998 3.661 16.538 -3.0242 0.4805 0.7810 174VAL HG1365634 5.087 3.780 16.442 -0.6597 -0.9371 -1.3564 174VAL CG265635 5.129 3.772 16.736 0.4050 -0.4547 0.7732 174VAL HG2165636 5.106 3.664 16.749 1.7137 -0.8739 -0.1385 174VAL HG2265637 5.139 3.808 16.841 0.4030 -4.3727 2.3004 174VAL HG2365638 5.224 3.783 16.679 -1.1965 -1.5029 -2.3055 174VAL C65639 4.988 4.066 16.514 0.2777 0.9237 0.3985 174VAL O65640 5.040 4.085 16.402 -0.5528 0.2539 -0.0488 175TYR N65641 4.870 4.121 16.550 0.0583 -0.3941 0.1286 175TYR HN65642 4.825 4.109 16.638 -0.3574 1.5693 0.2167 175TYR CA65643 4.798 4.206 16.464 -0.0649 0.4262 -0.6221 175TYR HA65644 4.786 4.148 16.373 1.2226 -0.5870 -0.1728 175TYR CB65645 4.657 4.218 16.529 -0.7096 0.2671 0.2452 175TYR HB165646 4.682 4.238 16.635 1.6624 -0.4067 -0.1333 175TYR HB265647 4.611 4.117 16.524 1.0729 -0.5482 -0.4322 175TYR CG65648 4.566 4.316 16.467 -0.3832 -0.1954 -0.1355 175TYR CD165649 4.504 4.278 16.350 -0.7409 0.2442 0.0226 175TYR HD165650 4.520 4.182 16.303 2.1025 -0.3112 1.8364 175TYR CE165651 4.413 4.369 16.290 -0.0705 1.3098 0.5177 175TYR HE165652 4.370 4.345 16.194 1.8772 0.2972 -0.1455 175TYR CZ65653 4.378 4.490 16.354 0.1539 -0.3177 -0.4696 175TYR OH65654 4.291 4.586 16.302 -0.0349 -0.5391 0.2573 175TYR HH65655 4.303 4.574 16.208 -1.7026 1.2384 -0.2376 175TYR CD265656 4.528 4.429 16.537 1.0863 -0.5957 0.0991 175TYR HD265657 4.565 4.465 16.632 -0.6527 3.1973 -0.4678 175TYR CE265658 4.423 4.507 16.488 -0.4734 0.4870 -0.4216 175TYR HE265659 4.385 4.591 16.542 0.8818 1.2372 -0.5841 175TYR C65660 4.870 4.334 16.419 -0.1710 -0.9046 0.7609 175TYR O65661 4.857 4.371 16.302 0.4473 -0.0699 0.4907 176THR N65662 4.940 4.400 16.514 0.7004 0.3100 0.6148 176THR HN65663 4.929 4.377 16.610 0.6429 2.3663 1.1629 176THR CA65664 5.024 4.517 16.485 0.1525 -0.4787 -0.0686 176THR HA65665 4.960 4.576 16.422 -1.1939 0.1403 1.7886 176THR CB65666 5.071 4.596 16.606 -1.1411 -0.8818 0.6352 176THR HB65667 5.160 4.550 16.653 1.9975 0.7172 -3.1708 176THR OG165668 4.969 4.619 16.708 -0.2009 -0.0350 0.1177 176THR HG165669 4.935 4.535 16.738 -1.6425 0.0358 -1.1819 176THR CG265670 5.120 4.736 16.565 0.2818 -1.0315 0.0328 176THR HG2165671 5.071 4.782 16.476 0.5315 2.0688 1.3750 176THR HG2265672 5.227 4.732 16.535 1.0356 2.6230 1.6565 176THR HG2365673 5.118 4.799 16.656 0.6290 -2.0028 0.7272 176THR C65674 5.148 4.476 16.404 -0.2561 -0.3051 0.4674 176THR O65675 5.180 4.549 16.315 -0.1216 0.1320 0.3965 177VAL N65676 5.213 4.364 16.419 0.5050 0.3419 0.6991 177VAL HN65677 5.195 4.324 16.508 -0.8487 0.3832 0.4519 177VAL CA65678 5.317 4.318 16.334 -0.0099 -0.2536 -0.2199 177VAL HA65679 5.390 4.397 16.327 1.5103 -1.6529 -0.6236 177VAL CB65680 5.388 4.193 16.380 -0.0297 0.1966 -0.7444 177VAL HB65681 5.314 4.112 16.401 2.6920 -1.7784 2.2515 177VAL CG165682 5.481 4.138 16.271 -0.5138 0.3231 -0.2980 177VAL HG1165683 5.539 4.052 16.309 1.3635 2.0855 1.0731 177VAL HG1265684 5.552 4.219 16.242 -0.7387 0.8564 0.5905 177VAL HG1365685 5.424 4.096 16.185 2.1865 -1.0485 -1.5430 177VAL CG265686 5.470 4.225 16.507 0.2116 0.0197 0.2362 177VAL HG2165687 5.392 4.254 16.581 1.9122 1.5258 1.5215 177VAL HG2265688 5.540 4.311 16.504 0.0296 0.1579 -0.2329 177VAL HG2365689 5.527 4.136 16.540 1.5051 0.9002 0.4360 177VAL C65690 5.271 4.299 16.194 0.9093 -0.0513 0.3040 177VAL O65691 5.332 4.350 16.105 -0.0845 -0.4531 0.2202 178PHE N65692 5.154 4.235 16.171 -0.8566 0.0508 -0.9779 178PHE HN65693 5.107 4.208 16.255 1.6399 1.2941 0.9457 178PHE CA65694 5.092 4.207 16.040 0.3222 0.0941 0.0882 178PHE HA65695 5.171 4.157 15.985 0.4111 -0.7342 0.9391 178PHE CB65696 4.962 4.122 16.042 -0.5854 0.2582 -0.0070 178PHE HB165697 4.937 4.098 15.937 1.4991 1.0688 -0.7406 178PHE HB265698 4.888 4.171 16.110 2.4499 2.5904 1.8841 178PHE CG65699 4.974 3.979 16.096 -0.1689 0.1102 -0.1788 178PHE CD165700 5.077 3.895 16.065 -0.5620 -0.1237 0.3660 178PHE HD165701 5.166 3.944 16.030 -1.8432 2.1991 0.1188 178PHE CE165702 5.063 3.755 16.102 -0.4549 0.3636 -0.1030 178PHE HE165703 5.144 3.685 16.081 0.0144 0.3922 1.4759 178PHE CZ65704 4.952 3.711 16.173 -0.5454 -0.6684 0.8687 178PHE HZ65705 4.939 3.605 16.192 2.0689 -1.3208 -0.4979 178PHE CD265706 4.856 3.936 16.163 0.2636 0.7055 -0.2779 178PHE HD265707 4.769 4.001 16.166 -0.0623 0.2474 0.4353 178PHE CE265708 4.854 3.802 16.204 -0.1312 -0.2028 -0.7213 178PHE HE265709 4.763 3.782 16.258 -0.8741 2.6470 -0.7728 178PHE C65710 5.064 4.340 15.969 -0.4746 0.2019 -0.3294 178PHE O65711 5.094 4.355 15.851 0.1488 0.2827 0.8940 179SER N65712 5.016 4.449 16.035 -0.1751 0.4043 -0.1867 179SER HN65713 4.985 4.434 16.129 -0.3022 -0.7262 -0.3972 179SER CA65714 4.985 4.575 15.980 -0.4272 -0.0907 -0.2604 179SER HA65715 4.942 4.559 15.882 -0.7136 -0.6301 -0.0464 179SER CB65716 4.888 4.648 16.067 0.1520 -0.3399 -0.1711 179SER HB165717 4.877 4.747 16.019 2.7242 0.1717 0.1730 179SER HB265718 4.937 4.670 16.164 1.3681 2.1888 -1.2880 179SER OG65719 4.762 4.578 16.099 0.3037 -0.0575 0.4717 179SER HG165720 4.782 4.501 16.153 -2.4153 -0.7687 0.6180 179SER C65721 5.110 4.661 15.951 -0.0418 -0.1990 -0.8432 179SER O65722 5.099 4.751 15.873 -0.1840 -0.1926 0.5603 180ALA N65723 5.223 4.614 15.999 -0.3066 -0.6558 -0.1502 180ALA HN65724 5.237 4.547 16.073 0.7274 0.3193 0.5757 180ALA CA65725 5.359 4.675 15.970 1.1976 0.6740 -0.2803 180ALA HA65726 5.339 4.775 15.935 1.5762 0.2845 -1.6691 180ALA CB65727 5.448 4.671 16.087 0.6731 -0.0900 -0.1494 180ALA HB165728 5.549 4.717 16.077 0.9812 -0.7215 -0.0007 180ALA HB265729 5.455 4.567 16.125 1.0958 0.7719 2.2824 180ALA HB365730 5.397 4.734 16.163 -0.0253 0.4315 -1.0300 180ALA C65731 5.429 4.596 15.863 -0.2214 0.5092 -0.4379 180ALA O65732 5.537 4.631 15.824 -0.1159 -0.1369 0.5488 181THR N65733 5.370 4.486 15.798 -0.1040 0.1683 -0.0818 181THR HN65734 5.285 4.451 15.838 -0.0424 -0.3627 -0.3951 181THR CA65735 5.423 4.417 15.676 -0.6063 -0.5090 -0.0165 181THR HA65736 5.527 4.408 15.706 -0.4793 -0.7035 -0.5150 181THR CB65737 5.364 4.276 15.638 1.0507 -0.1182 0.4586 181THR HB65738 5.406 4.244 15.540 0.5678 0.0251 0.1986 181THR OG165739 5.227 4.284 15.607 0.3080 -0.2163 0.2941 181THR HG165740 5.185 4.338 15.674 1.2916 0.6589 0.2351 181THR CG265741 5.385 4.169 15.753 -0.7192 -0.4218 0.2211 181THR HG2165742 5.339 4.071 15.729 -2.1288 0.0280 0.9376 181THR HG2265743 5.332 4.201 15.845 -0.4925 -1.0619 0.5836 181THR HG2365744 5.492 4.145 15.771 -0.6096 -0.8412 -0.9033 181THR C65745 5.424 4.501 15.550 0.2417 -0.1507 0.1429 181THR O65746 5.337 4.576 15.510 -0.2892 0.0780 -0.4359 182ASP N65747 5.538 4.500 15.484 -0.0277 0.3914 -0.0149 182ASP HN65748 5.618 4.452 15.520 -1.2198 -0.7173 1.2866 182ASP CA65749 5.553 4.555 15.350 -0.1535 0.5422 0.2374 182ASP HA65750 5.492 4.643 15.334 0.1572 0.8912 0.9316 182ASP CB65751 5.698 4.596 15.326 0.8225 0.0487 -0.2422 182ASP HB165752 5.778 4.520 15.316 0.3632 -0.3504 -0.9560 182ASP HB265753 5.726 4.655 15.416 -2.3959 0.4721 0.6101 182ASP CG65754 5.712 4.689 15.207 0.6010 -0.2998 -0.2501 182ASP OD165755 5.782 4.661 15.102 0.3102 -0.8217 -0.7620 182ASP OD265756 5.649 4.797 15.217 0.3264 0.4312 -0.3784 182ASP C65757 5.507 4.444 15.260 0.0384 0.9041 -0.5403 182ASP O65758 5.543 4.327 15.276 -0.1250 0.0951 0.1029 183PRO N65759 5.423 4.471 15.153 -0.0647 0.2979 0.3647 183PRO CD65760 5.356 4.600 15.136 0.5991 0.3466 0.1634 183PRO HD165761 5.437 4.676 15.132 0.9812 -0.0562 0.1968 183PRO HD265762 5.291 4.616 15.225 0.6638 -2.7618 0.8759 183PRO CA65763 5.380 4.378 15.052 -1.3685 -0.5273 0.1058 183PRO HA65764 5.363 4.289 15.110 -0.5255 0.9481 2.7853 183PRO CB65765 5.255 4.443 14.985 -0.3843 -0.7556 -0.1583 183PRO HB165766 5.165 4.416 15.045 1.2839 -1.0372 2.3561 183PRO HB265767 5.238 4.407 14.881 -0.5839 -2.9448 0.5835 183PRO CG65768 5.273 4.593 15.005 -0.7248 0.6258 -0.5618 183PRO HG165769 5.323 4.633 14.915 0.5716 -1.4726 -0.8504 183PRO HG265770 5.176 4.647 15.007 0.3395 2.7373 -1.9707 183PRO C65771 5.487 4.341 14.946 -0.8145 0.5775 0.5457 183PRO O65772 5.481 4.231 14.891 0.0066 -0.6674 -0.6689 184LYS N65773 5.571 4.438 14.914 -0.3345 -0.7516 0.6577 184LYS HN65774 5.548 4.528 14.949 0.8493 -0.9440 2.0122 184LYS CA65775 5.680 4.413 14.819 -0.1542 0.2824 0.3023 184LYS HA65776 5.654 4.352 14.734 0.0159 2.4029 -1.3831 184LYS CB65777 5.727 4.551 14.749 -0.1227 0.1353 0.3676 184LYS HB165778 5.819 4.540 14.687 0.1747 1.4712 0.5436 184LYS HB265779 5.756 4.611 14.838 -0.1063 -4.3093 3.7285 184LYS CG65780 5.616 4.618 14.661 -0.5376 0.2692 0.3838 184LYS HG165781 5.661 4.711 14.620 -0.8405 -0.3092 -1.3456 184LYS HG265782 5.529 4.645 14.724 -1.3347 -2.0147 0.3679 184LYS CD65783 5.557 4.530 14.546 -0.3960 0.2262 -0.4931 184LYS HD165784 5.501 4.441 14.581 -0.4423 -0.2746 -1.7975 184LYS HD265785 5.643 4.489 14.489 2.4870 0.5350 3.2355 184LYS CE65786 5.466 4.612 14.450 -0.4950 -0.3221 0.2576 184LYS HE165787 5.501 4.713 14.421 1.9626 -0.0063 3.7175 184LYS HE265788 5.370 4.619 14.507 0.2794 -1.1487 1.7077 184LYS NZ65789 5.418 4.530 14.337 -0.3359 -0.1057 0.0254 184LYS HZ165790 5.355 4.585 14.275 -1.2209 2.0018 2.6029 184LYS HZ265791 5.379 4.441 14.374 -1.0038 0.0189 -0.3670 184LYS HZ365792 5.491 4.486 14.278 0.0501 -1.8914 1.7490 184LYS C65793 5.815 4.360 14.872 0.1973 0.1753 0.3889 184LYS O65794 5.865 4.262 14.823 0.1282 0.0342 -0.4641 185ARG N65795 5.877 4.421 14.972 0.3373 -0.4696 -0.7374 185ARG HN65796 5.834 4.503 15.010 -0.3544 -1.9973 2.0783 185ARG CA65797 6.009 4.395 15.022 -1.0476 -0.1332 0.4457 185ARG HA65798 6.067 4.362 14.937 -0.3931 0.2859 0.7176 185ARG CB65799 6.078 4.518 15.089 0.1139 -0.1694 0.2323 185ARG HB165800 6.185 4.498 15.115 0.7811 0.4440 -1.8534 185ARG HB265801 6.013 4.559 15.169 -1.3228 0.9555 -1.4692 185ARG CG65802 6.099 4.627 14.974 -0.0948 0.1861 -0.5243 185ARG HG165803 6.006 4.639 14.914 -2.3626 0.6889 2.8376 185ARG HG265804 6.190 4.600 14.915 1.0534 0.1924 1.1554 185ARG CD65805 6.123 4.779 15.020 0.2781 0.1688 0.2124 185ARG HD165806 6.159 4.828 14.928 0.4972 0.5028 0.4726 185ARG HD265807 6.201 4.785 15.099 3.2396 3.6130 -2.6436 185ARG NE65808 5.992 4.838 15.073 0.2950 -0.0247 0.1526 185ARG HE65809 5.916 4.776 15.092 3.3467 -3.9873 0.8801 185ARG CZ65810 5.970 4.967 15.095 -0.8482 -0.4290 -0.1847 185ARG NH165811 6.048 5.063 15.051 0.3971 -0.4034 -0.2694 185ARG HH1165812 6.144 5.044 15.029 0.8237 0.3424 0.8336 185ARG HH1265813 6.022 5.158 15.072 2.2187 -0.7065 4.7224 185ARG NH265814 5.857 5.001 15.157 -0.1547 -0.1808 0.1880 185ARG HH2165815 5.843 5.092 15.194 0.1222 0.4212 -1.1179 185ARG HH2265816 5.798 4.922 15.177 -2.5379 1.0788 -1.3565 185ARG C65817 6.020 4.278 15.117 -0.4063 -0.2840 -0.0043 185ARG O65818 5.919 4.247 15.170 -0.3840 -0.2365 0.0426 186SER N65819 6.137 4.216 15.143 -0.0157 0.3884 0.0007 186SER HN65820 6.225 4.250 15.110 0.5067 -0.5735 0.3484 186SER CA65821 6.150 4.100 15.228 0.2510 0.0491 0.0459 186SER HA65822 6.093 4.114 15.318 -1.1039 0.6510 -0.8624 186SER CB65823 6.090 3.975 15.162 0.6052 -0.1898 0.1445 186SER HB165824 6.096 3.890 15.234 -1.4543 -2.1999 -1.9080 186SER HB265825 6.144 3.929 15.077 -0.3644 -3.7319 1.2480 186SER OG65826 5.947 3.986 15.146 0.5730 1.0608 0.3881 186SER HG165827 5.940 4.063 15.088 0.6662 0.2194 -0.7732 186SER C65828 6.292 4.078 15.262 0.5868 0.0460 0.4887 186SER O65829 6.380 4.142 15.198 0.8834 -0.3774 -0.3850 187ALA N65830 6.321 3.992 15.357 0.3028 -0.1176 -0.2632 187ALA HN65831 6.244 3.951 15.405 -0.5263 1.3903 -0.2254 187ALA CA65832 6.459 3.956 15.406 0.3648 0.0980 -0.0468 187ALA HA65833 6.514 4.047 15.423 0.7656 -0.2908 0.8019 187ALA CB65834 6.457 3.875 15.535 -0.3164 -0.2110 0.2696 187ALA HB165835 6.377 3.798 15.543 -2.4926 1.8082 -0.9187 187ALA HB265836 6.447 3.946 15.620 -0.7560 0.9557 -0.7337 187ALA HB365837 6.549 3.815 15.553 -0.8787 -2.1138 -2.5640 187ALA C65838 6.545 3.884 15.302 -0.3678 -0.8638 -0.0998 187ALA O65839 6.495 3.829 15.203 -0.4236 0.0141 0.6038 188ARG N65840 6.675 3.893 15.317 0.0235 0.1019 0.0914 188ARG HN65841 6.718 3.934 15.397 -0.2038 -1.3967 1.0179 188ARG CA65842 6.781 3.856 15.224 0.8053 0.2010 -0.5904 188ARG HA65843 6.754 3.917 15.138 0.3585 2.4536 1.0515 188ARG CB65844 6.923 3.897 15.254 0.1324 -0.4221 0.0088 188ARG HB165845 6.957 3.853 15.350 0.7096 -1.3760 -0.6295 188ARG HB265846 6.922 4.008 15.260 -0.1881 -0.4213 -0.0381 188ARG CG65847 7.018 3.856 15.138 -0.0962 -0.0852 0.9967 188ARG HG165848 6.969 3.900 15.048 1.7007 0.2160 0.1220 188ARG HG265849 7.024 3.746 15.128 1.7535 0.0352 0.5748 188ARG CD65850 7.158 3.924 15.135 0.5280 -0.6677 0.7027 188ARG HD165851 7.135 4.032 15.137 1.5373 -0.4404 0.8533 188ARG HD265852 7.223 3.907 15.046 1.4843 0.4827 1.1555 188ARG NE65853 7.220 3.877 15.262 -0.3526 -0.7073 -0.0170 188ARG HE65854 7.191 3.787 15.294 0.5715 -0.5071 1.5005 188ARG CZ65855 7.325 3.933 15.319 0.9175 0.1725 0.4306 188ARG NH165856 7.383 4.040 15.274 -0.2396 0.4496 -0.2732 188ARG HH1165857 7.358 4.095 15.194 1.1772 -2.6770 -3.0821 188ARG HH1265858 7.457 4.078 15.331 -0.3154 -1.8213 1.4748 188ARG NH265859 7.371 3.873 15.425 0.0949 0.0741 0.1380 188ARG HH2165860 7.311 3.804 15.465 -1.3034 1.3297 0.2926 188ARG HH2265861 7.446 3.919 15.473 1.4646 0.1397 -1.9079 188ARG C65862 6.774 3.708 15.188 0.0675 -0.6055 -0.0939 188ARG O65863 6.806 3.624 15.278 -0.3134 -0.1846 0.1012 189ASP N65864 6.740 3.681 15.058 -0.1314 0.5274 0.6400 189ASP HN65865 6.727 3.760 14.998 -0.7056 -0.3115 -0.3763 189ASP CA65866 6.725 3.552 15.000 -0.3492 -0.3038 -0.0507 189ASP HA65867 6.689 3.571 14.900 -1.4281 0.5117 0.4652 189ASP CB65868 6.845 3.465 14.996 -0.3930 0.4888 -0.4013 189ASP HB165869 6.827 3.373 14.937 -0.0239 2.0683 -3.1354 189ASP HB265870 6.869 3.438 15.101 -2.4283 0.1843 0.0160 189ASP CG65871 6.968 3.541 14.941 0.7611 -0.7995 -0.4634 189ASP OD165872 6.944 3.636 14.852 -0.0789 -0.0824 -0.2262 189ASP OD265873 7.083 3.510 14.980 -0.3759 0.3655 0.2959 189ASP C65874 6.607 3.480 15.064 0.1248 0.5837 0.6901 189ASP O65875 6.590 3.356 15.049 -0.7833 0.6761 0.3024 190SER N65876 6.524 3.548 15.142 -0.0630 0.3383 0.2078 190SER HN65877 6.544 3.640 15.175 1.8170 -0.4508 1.4479 190SER CA65878 6.421 3.498 15.226 -0.5242 0.1286 -0.9645 190SER HA65879 6.411 3.391 15.221 -3.8210 0.3001 -0.5400 190SER CB65880 6.447 3.529 15.383 -0.5792 -0.7302 -0.4166 190SER HB165881 6.363 3.505 15.451 -1.7554 -1.3197 -1.9963 190SER HB265882 6.454 3.638 15.399 0.9375 -0.7931 -0.5100 190SER OG65883 6.567 3.466 15.438 -0.3603 0.1327 -1.0164 190SER HG165884 6.642 3.492 15.384 1.4546 1.5633 1.9477 190SER C65885 6.287 3.557 15.184 -0.6199 0.2280 -0.3126 190SER O65886 6.269 3.677 15.155 1.0598 -0.8332 -0.3836 191HSD N65887 6.177 3.479 15.176 0.1676 0.3581 -0.6971 191HSD HN65888 6.194 3.383 15.196 -0.3444 0.5014 0.5042 191HSD CA65889 6.043 3.528 15.141 -0.4498 0.8079 -0.4836 191HSD HA65890 6.060 3.612 15.075 0.9854 0.8184 -0.1503 191HSD CB65891 5.963 3.412 15.066 -0.5858 -0.8951 -1.2268 191HSD HB165892 5.879 3.453 15.007 0.8267 1.6968 -1.5499 191HSD HB265893 5.927 3.341 15.144 -0.3063 -0.2371 -0.4913 191HSD ND165894 5.982 3.218 14.917 0.7407 0.1622 -0.1019 191HSD HD165895 5.885 3.195 14.925 1.3184 -2.0535 1.0854 191HSD CG65896 6.044 3.327 14.978 -0.0363 0.7221 -0.3655 191HSD CE165897 6.073 3.154 14.841 0.0588 -0.6380 -0.8174 191HSD HE165898 6.053 3.059 14.791 -1.8224 -0.3287 -0.7474 191HSD NE265899 6.190 3.221 14.848 0.2611 0.9831 0.1032 191HSD CD265900 6.174 3.321 14.938 -0.1087 -0.7503 0.4505 191HSD HD265901 6.252 3.394 14.957 -0.3223 -0.8153 1.6037 191HSD C65902 5.971 3.583 15.257 0.3937 -0.5238 -0.1863 191HSD O65903 5.848 3.566 15.253 -0.0121 -0.1144 0.1277 192ILE N65904 6.038 3.636 15.361 -0.9913 -0.1370 0.1560 192ILE HN65905 6.136 3.650 15.348 -0.9433 -1.3408 -0.8813 192ILE CA65906 5.985 3.696 15.477 -0.1239 0.4932 0.4410 192ILE HA65907 5.887 3.653 15.495 0.8391 -1.4866 1.3223 192ILE CB65908 6.068 3.668 15.611 -0.5532 -0.0837 0.3073 192ILE HB65909 6.163 3.725 15.606 -1.7208 1.9174 -0.1351 192ILE CG265910 5.982 3.724 15.733 0.8942 -0.2220 0.6597 192ILE HG2165911 6.022 3.701 15.834 2.3741 -0.2536 0.0955 192ILE HG2265912 5.881 3.678 15.741 -0.5388 2.8817 2.1532 192ILE HG2365913 5.977 3.834 15.719 -0.5654 -0.6657 -3.8001 192ILE CG165914 6.099 3.519 15.635 0.1909 -0.1332 -0.3387 192ILE HG1165915 6.115 3.514 15.745 -1.1347 2.0171 0.0022 192ILE HG1265916 6.186 3.491 15.572 0.0764 -0.5729 -0.3048 192ILE CD65917 5.989 3.424 15.599 0.1886 0.7266 0.5722 192ILE HD165918 5.897 3.449 15.655 -0.5173 -1.9455 0.7135 192ILE HD265919 6.014 3.318 15.620 0.8011 0.1044 -2.7619 192ILE HD365920 5.984 3.420 15.488 1.5335 1.1006 0.4762 192ILE C65921 5.956 3.847 15.464 -0.3283 -0.0725 0.3723 192ILE O65922 6.052 3.922 15.449 -0.5013 -0.3795 0.5818 193PRO N65923 5.834 3.902 15.470 -0.2918 -0.4802 0.0453 193PRO CD65924 5.707 3.821 15.457 0.4832 -0.4475 -0.4714 193PRO HD165925 5.681 3.765 15.549 1.2301 0.0108 0.0280 193PRO HD265926 5.703 3.760 15.364 -2.2807 -0.1401 -0.6237 193PRO CA65927 5.806 4.042 15.458 -0.0463 -0.6834 0.0768 193PRO HA65928 5.821 4.081 15.358 -2.4021 -1.9913 -0.8593 193PRO CB65929 5.655 4.050 15.503 0.5362 -0.4254 0.2797 193PRO HB165930 5.603 4.138 15.460 -0.2282 -0.9652 0.0847 193PRO HB265931 5.640 4.050 15.613 0.2614 -1.1518 0.2442 193PRO CG65932 5.597 3.918 15.444 0.1250 -0.6325 -0.1460 193PRO HG165933 5.505 3.882 15.495 0.4091 -2.6318 -0.9548 193PRO HG265934 5.559 3.942 15.342 -0.3160 0.1396 0.1843 193PRO C65935 5.888 4.134 15.542 -0.4905 -1.1611 -0.3008 193PRO O65936 5.894 4.108 15.665 0.2952 0.0226 0.0578 194VAL N65937 5.940 4.249 15.498 0.3740 -0.1960 0.5277 194VAL HN65938 5.931 4.280 15.403 0.0711 -0.3637 0.4997 194VAL CA65939 5.998 4.346 15.590 0.3804 0.3011 0.1441 194VAL HA65940 6.046 4.293 15.671 -0.1596 -1.7118 -0.7996 194VAL CB65941 6.109 4.433 15.526 -0.0141 -0.2672 0.5566 194VAL HB65942 6.078 4.477 15.429 0.4465 0.7672 0.8715 194VAL CG165943 6.153 4.557 15.612 0.7522 0.1900 -0.5564 194VAL HG1165944 6.179 4.522 15.714 -0.4787 1.8549 0.3828 194VAL HG1265945 6.067 4.627 15.612 0.0140 -0.6622 -2.4599 194VAL HG1365946 6.239 4.606 15.560 0.6283 0.0092 -0.9354 194VAL CG265947 6.234 4.352 15.507 0.2736 0.1123 -0.1916 194VAL HG2165948 6.319 4.422 15.496 -0.6065 1.0995 -0.8968 194VAL HG2265949 6.243 4.296 15.412 0.6071 -3.2445 1.6690 194VAL HG2365950 6.239 4.289 15.598 -0.8434 0.9809 0.5093 194VAL C65951 5.901 4.425 15.669 1.0912 0.0343 -0.0028 194VAL O65952 5.786 4.448 15.626 -0.1543 -0.1431 0.3514 195LEU N65953 5.934 4.463 15.793 -0.0395 0.3562 -0.1267 195LEU HN65954 6.025 4.448 15.830 0.6877 -1.2203 -2.3576 195LEU CA65955 5.836 4.535 15.886 -0.5773 -0.4863 -0.8182 195LEU HA65956 5.735 4.524 15.848 -2.0191 1.9493 1.8890 195LEU CB65957 5.847 4.469 16.023 -0.4947 -0.4064 -0.0054 195LEU HB165958 5.789 4.534 16.092 -0.5223 1.1634 -1.4246 195LEU HB265959 5.953 4.468 16.057 -0.3885 -0.9189 -0.3417 195LEU CG65960 5.801 4.323 16.033 -0.2582 -0.1373 0.0167 195LEU HG65961 5.839 4.266 15.945 -1.7479 -3.2085 1.2195 195LEU CD165962 5.853 4.255 16.160 -0.5812 -0.3197 -0.2323 195LEU HD1165963 5.838 4.147 16.178 0.9901 -0.3216 1.3503 195LEU HD1265964 5.805 4.299 16.251 0.8282 -2.0216 1.4173 195LEU HD1365965 5.962 4.261 16.179 -0.2423 -2.2619 -1.3123 195LEU CD265966 5.649 4.316 16.012 0.4147 -0.3998 0.2566 195LEU HD2165967 5.636 4.344 15.905 0.9879 1.8316 0.7341 195LEU HD2265968 5.595 4.387 16.078 0.7214 0.4191 -0.3679 195LEU HD2365969 5.604 4.214 16.014 0.4184 -0.3953 0.5844 195LEU C65970 5.873 4.688 15.891 -0.3831 0.4340 0.3448 195LEU O65971 5.985 4.724 15.877 -0.6938 1.0997 0.0206 196ALA N65972 5.770 4.771 15.906 -0.1606 0.5370 0.2368 196ALA HN65973 5.679 4.733 15.896 0.2746 -1.5563 2.9947 196ALA CA65974 5.779 4.913 15.930 0.1367 -0.2457 -1.3288 196ALA HA65975 5.867 4.946 15.877 0.7438 0.6619 0.1907 196ALA CB65976 5.654 4.979 15.874 -0.7101 0.2249 0.1646 196ALA HB165977 5.563 4.927 15.913 0.4518 -0.2516 2.4206 196ALA HB265978 5.662 5.000 15.765 -1.4823 4.4221 0.7665 196ALA HB365979 5.647 5.086 15.902 0.7306 0.4580 -0.3046 196ALA C65980 5.788 4.934 16.088 -0.5127 0.6604 0.6516 196ALA O65981 5.695 4.894 16.157 0.4792 0.0458 -0.1322 197PRO N65982 5.893 4.994 16.156 0.1879 0.5155 -0.5779 197PRO CD65983 6.015 5.047 16.088 -0.3343 0.4364 -0.2491 197PRO HD165984 5.989 5.146 16.044 1.4299 -0.0730 -2.6821 197PRO HD265985 6.049 4.986 16.001 1.5147 0.8730 0.1346 197PRO CA65986 5.933 4.933 16.284 0.4702 0.7381 -0.2663 197PRO HA65987 5.890 4.835 16.298 0.6313 0.8600 1.3408 197PRO CB65988 6.086 4.919 16.273 0.1656 -0.5120 0.0218 197PRO HB165989 6.109 4.834 16.206 0.3386 0.2404 -0.8994 197PRO HB265990 6.128 4.910 16.376 -1.2914 -2.3594 0.5073 197PRO CG65991 6.124 5.042 16.191 0.5590 -0.4643 0.0542 197PRO HG165992 6.124 5.133 16.256 -0.5993 -0.2710 -0.1858 197PRO HG265993 6.222 5.022 16.144 0.3198 -0.1973 -0.5763 197PRO C65994 5.890 5.008 16.407 -0.0908 0.2910 -0.1475 197PRO O65995 5.889 4.942 16.511 -0.6405 0.4754 0.6382 198LEU N65996 5.864 5.138 16.402 0.2251 0.6977 -0.4072 198LEU HN65997 5.871 5.187 16.315 2.3514 -0.1429 -0.7678 198LEU CA65998 5.819 5.213 16.513 0.6998 0.4927 0.0520 198LEU HA65999 5.886 5.184 16.592 1.8250 -0.5704 -1.2484 198LEU CB66000 5.837 5.363 16.477 -0.4098 -0.7164 -0.5662 198LEU HB166001 5.776 5.388 16.388 -1.9398 2.1567 1.1696 198LEU HB266002 5.942 5.383 16.448 0.4807 -0.7629 2.2479 198LEU CG66003 5.789 5.460 16.590 -0.4889 0.4693 0.9149 198LEU HG66004 5.684 5.431 16.611 -0.7186 -0.3049 -1.0925 198LEU CD166005 5.887 5.455 16.712 0.7581 0.1831 0.2961 198LEU HD1166006 5.994 5.479 16.689 -0.3225 4.4367 -1.3025 198LEU HD1266007 5.885 5.353 16.754 -1.4335 -1.2251 -2.8259 198LEU HD1366008 5.859 5.527 16.791 -1.6611 -0.3437 -0.0106 198LEU CD266009 5.782 5.606 16.544 -0.2374 0.0075 0.7140 198LEU HD2166010 5.708 5.607 16.461 2.0333 0.4354 -1.4192 198LEU HD2266011 5.886 5.632 16.516 -0.5700 -1.0804 -1.7790 198LEU HD2366012 5.739 5.669 16.625 -1.3883 0.2978 -0.0949 198LEU C66013 5.677 5.172 16.562 -0.0564 0.2137 -0.0681 198LEU O66014 5.666 5.157 16.683 -0.7876 0.3338 -0.6600 199PRO N66015 5.570 5.140 16.487 0.0029 0.4044 0.1685 199PRO CD66016 5.556 5.179 16.347 -0.0532 0.1975 0.4762 199PRO HD166017 5.650 5.160 16.291 0.3643 1.2320 0.8002 199PRO HD266018 5.553 5.289 16.335 -0.5318 0.1832 0.4677 199PRO CA66019 5.441 5.101 16.544 -0.2678 -0.4227 -0.8422 199PRO HA66020 5.427 5.183 16.613 0.0852 0.0827 -1.3538 199PRO CB66021 5.342 5.105 16.422 0.7625 0.3681 0.0397 199PRO HB166022 5.281 5.197 16.438 0.2062 0.1497 -0.7250 199PRO HB266023 5.273 5.018 16.418 -1.1722 1.8082 0.1356 199PRO CG66024 5.436 5.103 16.300 -0.3939 -0.5001 0.2156 199PRO HG166025 5.458 5.002 16.260 -1.4350 -0.2584 -1.0128 199PRO HG266026 5.387 5.149 16.212 -0.5152 2.1966 1.6044 199PRO C66027 5.446 4.972 16.622 0.3345 -0.3604 0.3831 199PRO O66028 5.378 4.967 16.724 0.3001 0.8778 -0.0220 200ILE N66029 5.541 4.879 16.578 0.4385 0.0378 0.0287 200ILE HN66030 5.590 4.896 16.493 -1.4906 1.2559 -0.9287 200ILE CA66031 5.572 4.758 16.656 -0.1412 0.1628 0.0400 200ILE HA66032 5.476 4.717 16.682 -0.5138 0.8631 -0.2094 200ILE CB66033 5.658 4.667 16.572 -0.0170 -0.6557 0.0052 200ILE HB66034 5.754 4.722 16.558 0.2476 -0.6505 1.6115 200ILE CG266035 5.691 4.531 16.645 0.0655 -0.0909 0.9882 200ILE HG2166036 5.782 4.496 16.592 -0.7121 -1.3425 0.4159 200ILE HG2266037 5.601 4.468 16.630 -0.1076 0.1499 1.0093 200ILE HG2366038 5.715 4.538 16.753 0.7177 -2.5362 1.0621 200ILE CG166039 5.590 4.630 16.434 -0.4083 0.8153 -0.2554 200ILE HG1166040 5.578 4.724 16.376 0.4913 -0.2800 -2.3486 200ILE HG1266041 5.491 4.587 16.461 0.4936 0.1107 2.2344 200ILE CD66042 5.671 4.534 16.336 0.8345 -0.7285 0.2455 200ILE HD166043 5.778 4.556 16.313 0.8024 -0.1178 0.6516 200ILE HD266044 5.616 4.540 16.240 0.7315 0.8666 0.3687 200ILE HD366045 5.659 4.432 16.377 -0.6948 -1.0841 -0.9867 200ILE C66046 5.640 4.789 16.792 0.1157 0.4930 -0.3526 200ILE O66047 5.600 4.728 16.889 -0.3723 -0.4331 -0.2662 201GLY N66048 5.740 4.877 16.806 0.1103 -0.3191 0.2783 201GLY HN66049 5.784 4.925 16.730 -0.9136 -0.8680 -0.6809 201GLY CA66050 5.789 4.906 16.943 0.4350 0.1968 0.2365 201GLY HA166051 5.859 4.988 16.945 0.0383 0.5975 -1.1062 201GLY HA266052 5.830 4.815 16.985 -2.0869 -1.3905 -0.5667 201GLY C66053 5.694 4.969 17.034 -0.4449 -0.7708 0.0096 201GLY O66054 5.683 4.941 17.154 0.3332 -0.0255 -0.3715 202PHE N66055 5.611 5.064 16.979 0.5208 0.2428 -0.6382 202PHE HN66056 5.624 5.097 16.885 0.8025 -3.8257 -2.2258 202PHE CA66057 5.490 5.111 17.054 0.4738 0.5079 0.3505 202PHE HA66058 5.526 5.155 17.146 -0.5526 2.2839 -0.0702 202PHE CB66059 5.433 5.241 16.980 -0.0132 0.4749 0.6159 202PHE HB166060 5.323 5.255 16.987 -0.0741 0.9774 -0.9898 202PHE HB266061 5.461 5.232 16.873 1.3628 -4.0018 1.1149 202PHE CG66062 5.503 5.356 17.033 -0.4147 0.3625 -0.6478 202PHE CD166063 5.620 5.409 16.973 0.5915 -0.0421 -0.5846 202PHE HD166064 5.664 5.354 16.891 -0.5737 -1.8450 -0.0510 202PHE CE166065 5.688 5.518 17.036 -0.3465 0.3036 0.4583 202PHE HE166066 5.771 5.567 16.986 0.5767 0.3615 1.9905 202PHE CZ66067 5.637 5.581 17.152 0.2517 0.2454 -0.0884 202PHE HZ66068 5.669 5.677 17.192 -1.1232 -0.0903 1.9717 202PHE CD266069 5.451 5.424 17.142 -0.2370 0.0004 0.4042 202PHE HD266070 5.359 5.385 17.184 -1.4389 0.9362 -1.2223 202PHE CE266071 5.522 5.528 17.212 0.1390 0.4511 -0.4770 202PHE HE266072 5.466 5.577 17.291 -0.9742 0.2392 -1.1024 202PHE C66073 5.390 5.006 17.090 0.0741 -0.3067 0.2079 202PHE O66074 5.327 5.011 17.195 0.6318 -0.1210 0.4508 203ALA N66075 5.364 4.906 16.998 0.4328 -0.1981 -0.2956 203ALA HN66076 5.401 4.919 16.907 0.5323 1.3514 -0.0625 203ALA CA66077 5.278 4.792 17.015 -0.2668 -0.4996 0.1216 203ALA HA66078 5.178 4.831 17.027 -0.0026 0.3211 -0.2780 203ALA CB66079 5.266 4.700 16.891 0.2662 -0.8808 0.6410 203ALA HB166080 5.364 4.653 16.870 0.8271 -0.7935 2.8038 203ALA HB266081 5.242 4.770 16.808 1.5592 0.0530 1.0085 203ALA HB366082 5.188 4.621 16.894 -1.9554 1.2103 2.1956 203ALA C66083 5.318 4.704 17.135 -0.4496 -0.4828 -0.6369 203ALA O66084 5.238 4.676 17.219 -0.0617 0.9030 -0.1955 204VAL N66085 5.451 4.674 17.147 -0.2230 0.0863 -0.0345 204VAL HN66086 5.505 4.687 17.064 -2.8820 -2.2586 -2.3777 204VAL CA66087 5.518 4.608 17.261 0.0979 -0.4242 -0.3875 204VAL HA66088 5.470 4.513 17.277 0.0201 -0.6455 -1.8153 204VAL CB66089 5.659 4.581 17.226 0.0120 0.0318 0.1612 204VAL HB66090 5.713 4.667 17.181 -0.0491 -0.9404 -1.9012 204VAL CG166091 5.734 4.526 17.346 -0.5266 0.0708 -0.6089 204VAL HG1166092 5.833 4.480 17.325 -0.9822 -0.9410 -0.5956 204VAL HG1266093 5.679 4.446 17.400 2.8474 -0.3156 2.7433 204VAL HG1366094 5.743 4.606 17.423 -1.5462 0.0804 -0.4962 204VAL CG266095 5.665 4.478 17.115 0.2415 -0.0030 -0.5851 204VAL HG2166096 5.591 4.490 17.034 0.4203 1.8892 -0.4939 204VAL HG2266097 5.647 4.375 17.153 -1.1254 0.1717 -0.7217 204VAL HG2366098 5.767 4.476 17.070 0.8592 -1.5827 0.7690 204VAL C66099 5.507 4.692 17.383 -0.0310 -0.3955 -0.3208 204VAL O66100 5.462 4.640 17.484 -0.5921 0.8065 0.3681 205PHE N66101 5.530 4.826 17.373 0.3640 -0.2959 0.0220 205PHE HN66102 5.559 4.866 17.287 -1.0007 0.7443 0.0091 205PHE CA66103 5.498 4.909 17.487 0.6150 -0.9017 -0.2933 205PHE HA66104 5.551 4.875 17.575 2.9374 -0.5043 -1.4701 205PHE CB66105 5.560 5.048 17.450 0.0624 -0.1166 -0.6053 205PHE HB166106 5.503 5.077 17.359 -1.5942 -0.3948 0.3039 205PHE HB266107 5.670 5.035 17.444 0.5939 1.2869 3.0616 205PHE CG66108 5.535 5.158 17.550 -0.4305 -0.1759 0.2662 205PHE CD166109 5.592 5.146 17.677 0.3552 -0.5497 -0.7626 205PHE HD166110 5.633 5.050 17.703 1.4961 0.5850 2.0273 205PHE CE166111 5.577 5.250 17.775 -0.0201 -0.4014 0.4334 205PHE HE166112 5.613 5.236 17.876 0.1293 0.1298 0.4574 205PHE CZ66113 5.515 5.369 17.733 -0.1925 0.1439 -0.5122 205PHE HZ66114 5.498 5.448 17.804 -0.6869 -0.7071 0.3409 205PHE CD266115 5.488 5.280 17.510 0.2907 -0.0476 0.0011 205PHE HD266116 5.452 5.287 17.408 1.5303 -0.7710 -0.4989 205PHE CE266117 5.470 5.382 17.601 0.2847 0.1214 0.2982 205PHE HE266118 5.427 5.478 17.575 0.6741 0.4439 0.8262 205PHE C66119 5.348 4.916 17.539 -0.5617 0.5639 0.0177 205PHE O66120 5.325 4.887 17.659 0.1315 -0.8034 0.4528 206MET N66121 5.248 4.931 17.450 0.4468 -0.7794 -0.6202 206MET HN66122 5.267 4.947 17.354 0.7179 0.8972 -0.3076 206MET CA66123 5.108 4.915 17.485 0.5490 0.2926 0.1192 206MET HA66124 5.107 4.979 17.572 1.5887 0.8550 -0.2663 206MET CB66125 5.010 4.952 17.372 0.1961 0.5888 0.2222 206MET HB166126 4.907 4.916 17.389 1.0213 -3.1745 -1.8302 206MET HB266127 5.035 4.900 17.278 -1.0974 -0.9058 0.6514 206MET CG66128 5.006 5.105 17.329 0.6469 0.7880 -0.3360 206MET HG166129 4.938 5.113 17.242 -2.5618 1.3031 2.0338 206MET HG266130 5.107 5.140 17.298 0.0314 2.1005 -0.8987 206MET SD66131 4.938 5.208 17.461 0.2285 0.2042 -0.2364 206MET CE66132 5.098 5.280 17.514 0.2750 -0.2869 0.0465 206MET HE166133 5.088 5.352 17.598 -2.9897 1.2285 -1.4623 206MET HE266134 5.135 5.344 17.430 1.8749 -0.1646 0.8192 206MET HE366135 5.184 5.215 17.539 -0.2414 -0.4478 1.4998 206MET C66136 5.063 4.779 17.540 -0.2469 -0.2819 -0.4332 206MET O66137 4.978 4.768 17.631 0.3584 -0.3135 -0.0078 207VAL N66138 5.116 4.664 17.478 -0.1362 -0.1502 0.0256 207VAL HN66139 5.174 4.678 17.399 1.1961 0.6617 1.0834 207VAL CA66140 5.092 4.530 17.526 -0.1046 -0.1729 -0.4873 207VAL HA66141 4.985 4.523 17.525 -0.2450 1.4520 0.4899 207VAL CB66142 5.141 4.424 17.425 0.7124 0.1475 0.1453 207VAL HB66143 5.247 4.453 17.406 0.8421 -1.5063 -2.0650 207VAL CG166144 5.142 4.290 17.497 0.4388 -0.5749 0.0251 207VAL HG1166145 5.204 4.281 17.589 -1.0098 -0.1430 1.0897 207VAL HG1266146 5.171 4.213 17.423 0.1281 0.1774 -0.8986 207VAL HG1366147 5.037 4.266 17.526 -0.0070 0.6949 -0.4812 207VAL CG266148 5.052 4.429 17.296 0.2549 1.1243 0.2254 207VAL HG2166149 5.054 4.530 17.249 -2.4667 0.4535 -1.5807 207VAL HG2266150 4.945 4.405 17.316 -0.0356 -0.4730 -2.7299 207VAL HG2366151 5.095 4.355 17.226 -0.8122 0.4100 0.3100 207VAL C66152 5.141 4.513 17.672 0.5313 -0.7785 -0.2206 207VAL O66153 5.059 4.460 17.754 -0.3144 0.1440 0.1221 208HSD N66154 5.266 4.543 17.704 0.4792 0.1987 0.6976 208HSD HN66155 5.331 4.560 17.631 0.3605 -0.8208 0.3372 208HSD CA66156 5.321 4.540 17.837 0.9147 -0.2739 -0.2337 208HSD HA66157 5.318 4.438 17.875 -3.3571 -0.1040 0.3491 208HSD CB66158 5.467 4.581 17.833 -0.5575 -0.8726 0.3233 208HSD HB166159 5.485 4.611 17.938 -2.0142 -0.3982 0.4627 208HSD HB266160 5.471 4.678 17.780 -0.8564 -1.6598 -1.2027 208HSD ND166161 5.657 4.416 17.865 -0.0067 0.0181 0.4879 208HSD HD166162 5.680 4.439 17.959 -2.7102 -1.6287 1.6710 208HSD CG66163 5.555 4.471 17.785 -0.3433 0.1283 0.2180 208HSD CE166164 5.721 4.328 17.786 -0.2416 -0.4376 -0.1160 208HSD HE166165 5.806 4.277 17.832 -0.0042 0.3092 0.2881 208HSD NE266166 5.676 4.320 17.666 0.2165 -0.1908 -0.3458 208HSD CD266167 5.563 4.401 17.669 0.3798 -0.4375 0.1201 208HSD HD266168 5.504 4.411 17.579 0.8480 -2.2743 -0.4435 208HSD C66169 5.232 4.618 17.934 0.4573 0.0157 -0.0590 208HSD O66170 5.202 4.568 18.041 -0.1929 0.1277 -0.2560 209LEU N66171 5.193 4.737 17.904 -0.0418 0.3054 0.3432 209LEU HN66172 5.224 4.773 17.817 1.3095 -2.3440 -0.4010 209LEU CA66173 5.110 4.816 17.996 -0.3595 -0.3529 -0.1915 209LEU HA66174 5.155 4.815 18.094 -2.6639 1.9110 1.0194 209LEU CB66175 5.092 4.968 17.944 -0.4612 -0.3781 0.3122 209LEU HB166176 5.022 5.028 18.006 -0.2950 1.9041 -1.5641 209LEU HB266177 5.059 4.964 17.838 -0.6639 2.6720 0.1807 209LEU CG66178 5.216 5.058 17.944 0.5344 -0.5742 0.6377 209LEU HG66179 5.283 5.024 17.862 0.2782 -1.1894 0.6747 209LEU CD166180 5.190 5.205 17.910 0.4732 0.6644 0.4099 209LEU HD1166181 5.130 5.214 17.817 0.8239 0.2134 0.1332 209LEU HD1266182 5.280 5.266 17.888 -0.3395 2.2706 1.3676 209LEU HD1366183 5.132 5.263 17.986 0.9675 1.3338 0.2782 209LEU CD266184 5.282 5.048 18.083 0.2746 -0.3868 0.3761 209LEU HD2166185 5.369 5.116 18.072 0.7942 -0.8640 1.3407 209LEU HD2266186 5.318 4.943 18.093 0.7871 -0.2475 0.0048 209LEU HD2366187 5.215 5.075 18.167 1.1767 -0.6915 1.2195 209LEU C66188 4.973 4.762 18.026 0.2428 0.0196 0.1157 209LEU O66189 4.925 4.772 18.139 0.6657 -0.0212 -0.2325 210ALA N66190 4.913 4.683 17.933 -0.6933 -0.8851 0.2570 210ALA HN66191 4.958 4.672 17.846 0.6483 2.6359 0.3307 210ALA CA66192 4.791 4.609 17.948 0.4391 -0.2327 0.2457 210ALA HA66193 4.720 4.670 18.002 1.8924 2.7178 -0.9440 210ALA CB66194 4.731 4.576 17.808 -0.0770 0.1053 0.0395 210ALA HB166195 4.790 4.501 17.752 0.2283 1.4572 -1.5246 210ALA HB266196 4.729 4.667 17.745 3.4993 -0.1738 -0.6756 210ALA HB366197 4.627 4.540 17.823 0.7812 -2.6324 -0.0310 210ALA C66198 4.808 4.476 18.016 0.2143 -0.3684 0.1908 210ALA O66199 4.713 4.430 18.078 -0.4994 0.0205 0.3435 211THR N66200 4.932 4.417 18.015 -0.3080 -0.1299 -1.1030 211THR HN66201 5.011 4.458 17.968 0.3327 -0.8533 -0.6672 211THR CA66202 4.953 4.285 18.068 0.1553 0.0486 -0.3232 211THR HA66203 4.863 4.231 18.096 -0.8861 2.2991 0.8811 211THR CB66204 5.020 4.196 17.960 0.5413 0.6578 -0.2291 211THR HB66205 5.055 4.106 18.015 0.5816 1.5599 1.2783 211THR OG166206 5.132 4.265 17.905 -0.8144 -0.5776 -0.0707 211THR HG166207 5.097 4.328 17.843 -0.2328 -0.3574 -0.1801 211THR CG266208 4.914 4.163 17.857 0.0395 -0.3034 0.5369 211THR HG2166209 4.954 4.070 17.810 0.1458 -1.2619 2.4343 211THR HG2266210 4.891 4.244 17.785 -0.9180 -0.3476 0.7838 211THR HG2366211 4.818 4.143 17.908 -1.0342 0.0549 -1.2557 211THR C66212 5.038 4.282 18.195 -0.4893 -0.6900 0.2907 211THR O66213 5.041 4.188 18.274 -0.0145 -0.0547 0.2920 212ILE N66214 5.094 4.396 18.231 0.0250 0.2642 0.0551 212ILE HN66215 5.092 4.474 18.169 -0.8275 0.1117 -0.1293 212ILE CA66216 5.150 4.414 18.366 0.2271 -0.4461 -0.4083 212ILE HA66217 5.222 4.335 18.381 0.5501 0.2101 1.8340 212ILE CB66218 5.214 4.547 18.374 -0.0350 0.6148 -0.3101 212ILE HB66219 5.164 4.617 18.304 4.2371 3.1077 -1.2706 212ILE CG266220 5.224 4.599 18.519 -0.2198 -0.0159 0.8438 212ILE HG2166221 5.269 4.700 18.506 -2.9439 1.0499 -1.2052 212ILE HG2266222 5.297 4.544 18.582 0.8695 0.3207 -0.1009 212ILE HG2366223 5.129 4.617 18.573 -0.0212 1.6918 0.6779 212ILE CG166224 5.362 4.519 18.324 0.4539 0.5648 -1.1080 212ILE HG1166225 5.358 4.449 18.238 0.0247 0.1833 -0.7817 212ILE HG1266226 5.403 4.460 18.408 -1.1776 2.6544 1.3352 212ILE CD66227 5.440 4.651 18.302 -0.6049 0.6401 -0.0986 212ILE HD166228 5.543 4.618 18.274 -1.1901 -0.4554 -1.0270 212ILE HD266229 5.451 4.711 18.395 1.1836 -2.1325 1.6179 212ILE HD366230 5.412 4.708 18.211 0.2974 1.3474 0.0452 212ILE C66231 5.048 4.385 18.473 0.2261 0.5298 -0.0786 212ILE O66232 5.080 4.294 18.553 0.3350 -0.7389 0.2661 213PRO N66233 4.935 4.446 18.493 0.1181 0.2821 0.1666 213PRO CD66234 4.882 4.553 18.407 0.2773 0.8299 -0.4850 213PRO HD166235 4.876 4.532 18.298 -2.0210 0.7378 -0.3935 213PRO HD266236 4.926 4.652 18.430 -0.5060 0.9272 0.6410 213PRO CA66237 4.851 4.430 18.610 -0.0626 0.1427 -0.2671 213PRO HA66238 4.915 4.450 18.694 0.4747 -2.1316 -0.0468 213PRO CB66239 4.748 4.541 18.606 0.5965 -0.3410 0.0640 213PRO HB166240 4.788 4.639 18.640 -0.3544 1.3134 -3.1664 213PRO HB266241 4.646 4.520 18.645 0.0554 1.0959 -0.4869 213PRO CG66242 4.734 4.559 18.454 -0.3977 -0.0907 -0.4441 213PRO HG166243 4.679 4.478 18.402 -3.5778 2.2549 -1.1037 213PRO HG266244 4.694 4.656 18.417 -1.4534 0.5889 2.2028 213PRO C66245 4.788 4.295 18.624 -0.1324 0.7903 -0.6245 213PRO O66246 4.721 4.267 18.726 0.8320 -0.1078 -0.4315 214ILE N66247 4.797 4.207 18.520 0.3163 0.1550 0.3022 214ILE HN66248 4.863 4.224 18.447 -0.3824 0.5557 -0.2511 214ILE CA66249 4.730 4.080 18.521 0.0866 -0.2558 0.8568 214ILE HA66250 4.657 4.078 18.600 -1.4193 1.4861 -0.3841 214ILE CB66251 4.634 4.064 18.407 0.4126 -0.1845 -0.2211 214ILE HB66252 4.700 4.038 18.322 1.6964 -1.0519 1.0024 214ILE CG266253 4.554 3.927 18.440 0.2816 -0.6176 0.4986 214ILE HG2166254 4.505 3.929 18.540 -0.2413 -0.1400 0.2391 214ILE HG2266255 4.624 3.841 18.434 -0.0237 -0.7629 -1.5141 214ILE HG2366256 4.468 3.899 18.376 -1.7887 -0.7720 3.1516 214ILE CG166257 4.539 4.178 18.368 -0.3724 -0.0812 -0.8117 214ILE HG1166258 4.587 4.278 18.366 -0.3709 -0.0925 -2.0085 214ILE HG1266259 4.463 4.188 18.448 1.1433 0.5992 0.6146 214ILE CD66260 4.465 4.159 18.238 -0.0721 0.0418 0.5990 214ILE HD166261 4.534 4.141 18.153 -0.8849 1.0113 -0.2947 214ILE HD266262 4.406 4.247 18.203 1.2703 0.6472 -0.2467 214ILE HD366263 4.392 4.076 18.248 -2.4101 2.0193 0.8637 214ILE C66264 4.835 3.976 18.536 -0.5891 0.6117 -0.4775 214ILE O66265 4.852 3.919 18.645 0.3448 -1.1474 0.2092 215THR N66266 4.913 3.941 18.433 -0.2450 0.3158 -0.4036 215THR HN66267 4.905 3.984 18.343 1.0834 1.1592 -0.1428 215THR CA66268 5.006 3.826 18.448 0.7087 -0.1542 0.3004 215THR HA66269 4.977 3.745 18.514 2.1165 -2.4082 -1.6871 215THR CB66270 5.016 3.767 18.304 -0.5052 -0.0698 0.1872 215THR HB66271 5.111 3.709 18.301 -1.0026 -0.8742 -0.4086 215THR OG166272 5.010 3.861 18.196 -0.3970 0.3014 -0.1279 215THR HG166273 5.002 3.813 18.113 0.9205 0.6133 -0.4707 215THR CG266274 4.901 3.666 18.279 -0.0861 0.8911 -1.0896 215THR HG2166275 4.806 3.721 18.297 -1.7066 -2.1506 0.3347 215THR HG2266276 4.901 3.581 18.349 -1.5126 2.0733 0.4215 215THR HG2366277 4.902 3.629 18.174 0.7249 -0.3951 -0.6467 215THR C66278 5.144 3.879 18.478 -0.1918 0.9053 -0.0863 215THR O66279 5.233 3.808 18.516 0.2012 -0.4073 -0.6528 216GLY N66280 5.173 4.006 18.448 -0.0281 0.3665 -0.0411 216GLY HN66281 5.103 4.069 18.414 -0.4129 -0.7259 -1.3272 216GLY CA66282 5.305 4.058 18.452 0.9170 -0.5965 -0.3512 216GLY HA166283 5.358 4.022 18.539 0.1812 -0.7588 0.0361 216GLY HA266284 5.294 4.164 18.470 2.1824 -0.3987 -0.5959 216GLY C66285 5.387 4.031 18.329 0.1766 0.0313 0.2536 216GLY O66286 5.510 4.061 18.329 1.0747 0.0499 0.0577 217THR N66287 5.317 3.996 18.218 -0.3643 -0.1550 -0.4092 217THR HN66288 5.219 3.986 18.225 -0.4925 1.1181 -0.2100 217THR CA66289 5.360 4.001 18.078 -0.3279 0.4670 -0.5963 217THR HA66290 5.272 3.989 18.016 -1.5144 -0.9970 1.2519 217THR CB66291 5.426 4.128 18.036 0.0538 -0.0235 0.6272 217THR HB66292 5.523 4.146 18.086 0.3168 0.2798 0.0189 217THR OG166293 5.342 4.237 18.081 -0.2424 0.4745 -0.0190 217THR HG166294 5.268 4.242 18.020 0.5665 -1.3640 -1.2669 217THR CG266295 5.439 4.137 17.888 0.0067 0.2508 0.6657 217THR HG2166296 5.349 4.098 17.836 0.6365 -1.1713 0.5940 217THR HG2266297 5.520 4.074 17.845 -2.1716 -3.1183 1.1138 217THR HG2366298 5.462 4.242 17.858 0.1842 0.0142 -0.0447 217THR C66299 5.461 3.891 18.038 0.3944 -0.0087 0.6840 217THR O66300 5.574 3.892 18.069 -0.1845 0.0670 -0.4072 218GLY N66301 5.410 3.797 17.965 -0.0859 0.9102 0.1014 218GLY HN66302 5.313 3.781 17.948 -0.1417 -0.0321 1.2420 218GLY CA66303 5.488 3.687 17.913 -0.6497 0.6469 0.3819 218GLY HA166304 5.427 3.599 17.899 0.4595 -0.3184 1.3989 218GLY HA266305 5.586 3.673 17.955 0.0979 1.2258 -1.0756 218GLY C66306 5.510 3.739 17.773 -0.1554 -0.3324 0.4921 218GLY O66307 5.609 3.814 17.744 -0.1565 -0.1269 0.1394 219ILE N66308 5.415 3.703 17.681 -0.5290 -0.2867 0.4383 219ILE HN66309 5.345 3.645 17.721 -1.7477 0.4704 -0.5545 219ILE CA66310 5.383 3.753 17.546 -0.7605 -0.6421 0.9554 219ILE HA66311 5.301 3.689 17.516 -0.6483 -0.6998 0.7706 219ILE CB66312 5.339 3.901 17.533 -0.0233 0.2845 0.3484 219ILE HB66313 5.302 3.908 17.429 -0.5780 0.0002 0.5234 219ILE CG266314 5.210 3.916 17.619 -0.1725 0.5324 0.2059 219ILE HG2166315 5.147 3.826 17.603 -0.3315 0.9525 -1.7466 219ILE HG2266316 5.147 4.004 17.594 1.6124 2.2351 1.3448 219ILE HG2366317 5.237 3.922 17.726 -0.4284 1.9957 0.2087 219ILE CG166318 5.441 4.014 17.562 -0.7137 0.1944 0.2185 219ILE HG1166319 5.499 3.991 17.653 2.4277 3.4046 -0.7429 219ILE HG1266320 5.392 4.112 17.582 0.8259 1.2011 -0.7075 219ILE CD66321 5.538 4.048 17.448 0.1382 0.1475 -0.6030 219ILE HD166322 5.488 4.013 17.355 -3.1429 1.1465 0.6436 219ILE HD266323 5.627 3.988 17.478 -0.8132 0.0152 2.2294 219ILE HD366324 5.556 4.157 17.456 -2.0983 0.4473 1.4987 219ILE C66325 5.501 3.714 17.452 -0.0889 0.5014 0.3975 219ILE O66326 5.476 3.697 17.332 0.0632 -0.1631 0.6935 220ASN N66327 5.613 3.675 17.505 -1.0379 -0.0176 -0.2993 220ASN HN66328 5.633 3.688 17.601 -0.4731 0.0670 -0.4252 220ASN CA66329 5.727 3.619 17.441 -0.2471 0.4243 -0.3013 220ASN HA66330 5.714 3.594 17.336 1.4375 -0.3003 -0.3680 220ASN CB66331 5.842 3.722 17.431 0.2126 -0.0353 0.0759 220ASN HB166332 5.874 3.748 17.534 -1.8753 0.6860 0.5930 220ASN HB266333 5.808 3.815 17.379 0.7217 0.4630 0.6271 220ASN CG66334 5.970 3.671 17.356 -0.3114 -0.2911 -0.0849 220ASN OD166335 6.029 3.572 17.391 -0.2694 0.4016 -0.2106 220ASN ND266336 6.024 3.768 17.276 0.4217 -0.1643 0.6261 220ASN HD2166337 6.114 3.767 17.232 -0.7070 -0.4602 -1.8201 220ASN HD2266338 5.963 3.845 17.256 1.4622 0.6455 0.5097 220ASN C66339 5.776 3.496 17.523 -0.0591 -0.4683 0.6525 220ASN O66340 5.813 3.514 17.636 -0.3810 0.1761 -0.5545 221PRO N66341 5.770 3.372 17.463 -0.8352 -0.7620 0.3291 221PRO CD66342 5.668 3.353 17.359 -0.0187 -0.4862 -0.3852 221PRO HD166343 5.723 3.376 17.265 -1.1072 -1.6196 -1.3323 221PRO HD266344 5.578 3.419 17.364 0.9700 0.8001 2.6480 221PRO CA66345 5.799 3.255 17.545 -0.3735 -0.1123 0.0848 221PRO HA66346 5.752 3.262 17.641 -1.6319 0.2791 -0.5388 221PRO CB66347 5.731 3.145 17.462 -0.6283 -0.2259 -0.0311 221PRO HB166348 5.680 3.077 17.533 -0.2638 1.0102 1.4664 221PRO HB266349 5.815 3.104 17.403 0.7830 2.7922 -0.3452 221PRO CG66350 5.635 3.204 17.358 0.0364 0.2165 0.1930 221PRO HG166351 5.633 3.149 17.262 2.8478 -3.8424 2.1278 221PRO HG266352 5.533 3.183 17.397 -1.1706 -0.3409 -2.9641 221PRO C66353 5.948 3.240 17.570 0.4768 0.2271 -0.3558 221PRO O66354 5.987 3.200 17.676 -0.6589 0.1752 -0.2812 222ALA N66355 6.038 3.279 17.476 0.2051 0.1037 0.6337 222ALA HN66356 5.996 3.323 17.397 -0.7085 -1.0830 0.4342 222ALA CA66357 6.185 3.273 17.489 -1.3455 0.0998 -0.1115 222ALA HA66358 6.209 3.173 17.521 -1.9439 0.0364 0.1527 222ALA CB66359 6.254 3.314 17.361 0.7101 -0.2859 0.8983 222ALA HB166360 6.212 3.252 17.279 0.3031 -0.8656 1.5275 222ALA HB266361 6.365 3.309 17.365 0.6514 -2.0782 1.3374 222ALA HB366362 6.237 3.421 17.337 -1.0076 -0.7709 -0.2166 222ALA C66363 6.220 3.364 17.605 0.1764 -0.0324 -0.0193 222ALA O66364 6.300 3.326 17.690 -0.3416 -0.6789 0.6142 223ARG N66365 6.152 3.477 17.623 -0.1308 0.0550 0.0317 223ARG HN66366 6.086 3.506 17.554 0.5459 0.8842 -0.2913 223ARG CA66367 6.168 3.562 17.739 0.3799 0.1268 0.4627 223ARG HA66368 6.274 3.584 17.744 0.3662 0.3668 -0.1688 223ARG CB66369 6.083 3.686 17.719 0.0247 -0.9296 -0.5122 223ARG HB166370 5.980 3.664 17.683 -0.7630 3.9773 -2.0973 223ARG HB266371 6.137 3.740 17.639 -0.1808 -1.2818 -0.8925 223ARG CG66372 6.074 3.797 17.832 -0.7002 -0.1457 1.0087 223ARG HG166373 6.040 3.887 17.775 -0.8457 0.8420 2.6041 223ARG HG266374 6.177 3.806 17.871 -0.8826 -0.3750 1.5408 223ARG CD66375 5.976 3.776 17.948 -0.5194 -0.1637 0.4248 223ARG HD166376 5.968 3.675 17.992 3.1577 0.2103 2.2821 223ARG HD266377 5.874 3.795 17.907 -0.7336 -1.7856 0.1592 223ARG NE66378 6.002 3.874 18.059 -0.5759 0.4222 -0.2841 223ARG HE66379 5.956 3.963 18.063 0.5041 0.9587 0.6501 223ARG CZ66380 6.088 3.842 18.152 -0.0762 -0.0426 -0.0499 223ARG NH166381 6.172 3.740 18.148 0.1324 0.3905 0.6687 223ARG HH1166382 6.172 3.677 18.070 1.5902 1.7789 -0.5098 223ARG HH1266383 6.216 3.713 18.233 0.2388 -0.4699 0.3518 223ARG NH266384 6.096 3.927 18.253 0.3284 0.2638 -0.3982 223ARG HH2166385 6.011 3.975 18.274 0.0210 -0.7581 0.7881 223ARG HH2266386 6.156 3.887 18.323 -0.9254 0.8426 1.0634 223ARG C66387 6.133 3.500 17.874 0.9351 0.4620 0.4132 223ARG O66388 6.202 3.511 17.973 0.2205 0.1865 0.0440 224SER N66389 6.018 3.420 17.879 -0.1649 -0.3836 0.3424 224SER HN66390 5.950 3.418 17.806 -0.7337 2.2862 0.6992 224SER CA66391 5.991 3.330 17.985 0.0264 0.4132 -0.0014 224SER HA66392 5.983 3.379 18.081 -0.9540 0.1151 0.0809 224SER CB66393 5.854 3.256 17.968 0.1433 0.1467 0.0683 224SER HB166394 5.836 3.185 18.051 -0.5835 -0.0547 -0.2582 224SER HB266395 5.846 3.198 17.874 -1.2374 -2.5611 1.7346 224SER OG66396 5.751 3.356 17.952 0.0834 0.5397 0.0825 224SER HG166397 5.745 3.408 18.033 -1.0122 0.3904 0.1123 224SER C66398 6.097 3.220 18.013 0.7294 -0.6244 0.5821 224SER O66399 6.133 3.191 18.126 -0.5804 0.7592 0.1004 225PHE N66400 6.142 3.151 17.909 0.1848 0.3896 -0.4483 225PHE HN66401 6.115 3.179 17.818 1.2337 1.3264 -0.4966 225PHE CA66402 6.232 3.036 17.901 0.6065 0.0632 -0.2712 225PHE HA66403 6.194 2.967 17.975 2.6335 -0.1329 0.6481 225PHE CB66404 6.241 2.985 17.756 0.1291 -0.6242 -0.4192 225PHE HB166405 6.295 3.057 17.691 0.1463 -0.8200 -0.6217 225PHE HB266406 6.142 2.964 17.710 0.0861 -2.0215 0.2678 225PHE CG66407 6.314 2.849 17.755 1.0219 0.4821 0.5692 225PHE CD166408 6.264 2.742 17.826 0.0125 -0.2693 0.1406 225PHE HD166409 6.169 2.746 17.877 -0.4352 -0.3998 -0.6684 225PHE CE166410 6.338 2.623 17.829 0.7577 0.5147 0.0695 225PHE HE166411 6.305 2.538 17.886 2.3636 0.4722 0.9662 225PHE CZ66412 6.456 2.618 17.756 0.0127 -0.5354 0.0686 225PHE HZ66413 6.510 2.524 17.759 1.5996 0.3488 -0.1177 225PHE CD266414 6.423 2.840 17.670 -0.1898 1.0972 0.2035 225PHE HD266415 6.453 2.920 17.603 -0.5361 1.3214 0.3145 225PHE CE266416 6.506 2.726 17.681 0.1946 0.3907 -0.2000 225PHE HE266417 6.596 2.711 17.623 1.2194 -0.6620 1.5381 225PHE C66418 6.376 3.064 17.949 -0.1509 -0.9805 0.1309 225PHE O66419 6.427 3.005 18.043 0.1529 -0.9413 -0.0672 226GLY N66420 6.446 3.170 17.890 -0.5030 -0.2712 0.5321 226GLY HN66421 6.406 3.223 17.816 -0.3574 -2.3361 -1.1073 226GLY CA66422 6.590 3.202 17.933 0.5420 -0.2984 1.0619 226GLY HA166423 6.627 3.276 17.864 -0.6560 -1.1987 -0.5982 226GLY HA266424 6.648 3.111 17.925 -0.8246 -1.0699 -0.3757 226GLY C66425 6.599 3.247 18.074 0.5827 0.1653 0.0440 226GLY O66426 6.689 3.200 18.149 -0.1912 -0.0484 0.2216 227ALA N66427 6.510 3.334 18.121 -0.3506 -0.0626 -0.4948 227ALA HN66428 6.436 3.362 18.060 -1.3057 -1.2238 0.1217 227ALA CA66429 6.504 3.372 18.265 -0.1652 0.0101 0.1171 227ALA HA66430 6.604 3.398 18.297 0.5743 -0.3411 -1.8025 227ALA CB66431 6.404 3.485 18.276 -0.1604 -0.3003 -0.8391 227ALA HB166432 6.415 3.534 18.376 -3.5594 0.3469 -0.6738 227ALA HB266433 6.303 3.440 18.266 -0.2250 -0.7864 1.3775 227ALA HB366434 6.424 3.566 18.203 1.7793 1.6604 1.6436 227ALA C66435 6.479 3.251 18.358 0.3099 -0.6172 -0.3973 227ALA O66436 6.534 3.235 18.465 -0.0329 -0.2631 0.0488 228ALA N66437 6.390 3.167 18.318 -0.5090 0.0197 0.5689 228ALA HN66438 6.340 3.197 18.237 -0.0655 3.2636 1.3479 228ALA CA66439 6.367 3.041 18.382 -0.0442 0.0029 0.4257 228ALA HA66440 6.339 3.064 18.484 -0.3529 -1.6667 0.7395 228ALA CB66441 6.242 2.978 18.316 0.5839 -0.1203 0.2495 228ALA HB166442 6.218 2.888 18.377 0.2223 -0.0314 0.2436 228ALA HB266443 6.252 2.943 18.211 -0.8764 -1.0180 0.3816 228ALA HB366444 6.158 3.051 18.311 1.1123 0.5958 1.3464 228ALA C66445 6.481 2.941 18.388 -0.5589 0.1090 0.2627 228ALA O66446 6.515 2.886 18.495 0.5926 -0.0589 -0.3301 229VAL N66447 6.562 2.932 18.279 -0.1250 0.2665 0.5152 229VAL HN66448 6.512 2.962 18.198 0.9592 -1.2953 -0.8182 229VAL CA66449 6.688 2.866 18.268 0.8543 0.0871 -0.0329 229VAL HA66450 6.689 2.764 18.306 2.1805 0.2230 0.3453 229VAL CB66451 6.734 2.855 18.123 -0.6125 -0.7172 0.2326 229VAL HB66452 6.734 2.954 18.072 -1.9797 -0.1399 1.2685 229VAL CG166453 6.868 2.782 18.106 -0.0007 0.3272 -0.9893 229VAL HG1166454 6.855 2.679 18.146 -0.9192 1.1426 0.9484 229VAL HG1266455 6.957 2.829 18.153 0.2095 -0.0297 -1.0220 229VAL HG1366456 6.902 2.776 18.000 -0.7561 -0.1455 -1.2173 229VAL CG266457 6.631 2.769 18.042 0.7503 0.0131 -0.1766 229VAL HG2166458 6.523 2.798 18.048 0.9205 0.4076 1.8062 229VAL HG2266459 6.630 2.665 18.081 -1.6901 -0.6505 -1.7614 229VAL HG2366460 6.666 2.763 17.937 -0.2005 2.3907 -0.6965 229VAL C66461 6.801 2.917 18.360 0.4620 -0.9220 0.0438 229VAL O66462 6.880 2.839 18.405 -0.0734 -0.8760 0.0433 230ILE N66463 6.821 3.047 18.372 -0.2631 0.3028 -0.5349 230ILE HN66464 6.753 3.112 18.338 -1.4073 1.2085 3.0625 230ILE CA66465 6.936 3.106 18.443 0.1622 0.6725 -0.2059 230ILE HA66466 7.021 3.041 18.429 -0.4606 -0.7737 2.1427 230ILE CB66467 6.969 3.236 18.377 -0.1588 -0.1418 0.2514 230ILE HB66468 6.874 3.295 18.378 -0.6743 -0.9528 1.5035 230ILE CG266469 7.077 3.319 18.449 -0.7431 -0.0540 0.3154 230ILE HG2166470 7.093 3.405 18.381 -2.5019 0.6835 0.7828 230ILE HG2266471 7.173 3.262 18.453 0.6081 1.8497 -2.1034 230ILE HG2366472 7.043 3.352 18.549 -1.5357 0.0882 0.0012 230ILE CG166473 7.021 3.208 18.237 0.7381 0.3810 -0.7183 230ILE HG1166474 7.057 3.301 18.188 2.4458 -1.0841 -2.3699 230ILE HG1266475 6.944 3.168 18.168 0.5697 -3.1713 1.2803 230ILE CD66476 7.154 3.124 18.227 0.1125 0.3680 -0.8699 230ILE HD166477 7.205 3.158 18.134 -0.3229 0.7774 -0.9679 230ILE HD266478 7.135 3.015 18.230 0.2272 0.2919 -2.2140 230ILE HD366479 7.220 3.137 18.315 0.5929 -0.4842 -1.0936 230ILE C66480 6.909 3.114 18.597 -0.3441 -0.1447 0.6550 230ILE O66481 7.002 3.119 18.679 0.4852 -0.5907 -0.0008 231ILE N66482 6.782 3.124 18.638 0.5688 -0.4508 -0.3763 231ILE HN66483 6.703 3.137 18.579 -0.4671 -0.3447 1.0025 231ILE CA66484 6.752 3.123 18.783 0.5207 0.3734 -0.3016 231ILE HA66485 6.842 3.149 18.836 2.0981 1.6250 -3.3138 231ILE CB66486 6.632 3.216 18.817 0.3384 -0.4854 -0.0850 231ILE HB66487 6.645 3.315 18.768 1.3107 -0.8894 -0.6689 231ILE CG266488 6.501 3.154 18.756 0.1933 0.1911 -0.3040 231ILE HG2166489 6.510 3.102 18.658 0.3853 -4.4381 1.9195 231ILE HG2266490 6.416 3.225 18.746 -0.6440 -0.9541 -1.7924 231ILE HG2366491 6.473 3.071 18.825 -1.9605 0.1441 -1.1476 231ILE CG166492 6.617 3.239 18.972 0.0432 0.1962 0.2871 231ILE HG1166493 6.609 3.138 19.017 -1.9704 -0.3488 -1.1315 231ILE HG1266494 6.515 3.281 18.984 0.4789 1.4164 -0.1256 231ILE CD66495 6.725 3.320 19.042 0.1176 -0.8233 0.8343 231ILE HD166496 6.718 3.417 18.987 -0.0768 -1.8616 -1.0414 231ILE HD266497 6.826 3.277 19.026 -0.0481 -1.1539 0.6783 231ILE HD366498 6.701 3.325 19.151 -1.6944 -0.3980 0.4450 231ILE C66499 6.720 2.976 18.829 0.1111 0.1711 0.7412 231ILE O66500 6.749 2.943 18.944 0.1333 -0.3326 0.0190 232ASN N66501 6.663 2.899 18.741 -0.5349 0.7318 1.0675 232ASN HN66502 6.652 2.937 18.649 1.1243 -0.1871 0.4525 232ASN CA66503 6.630 2.764 18.757 0.9410 0.0556 -1.2367 232ASN HA66504 6.561 2.740 18.677 -1.1378 -1.1542 0.7842 232ASN CB66505 6.760 2.675 18.738 0.5388 -0.3049 0.3806 232ASN HB166506 6.838 2.687 18.817 -0.9650 -1.0110 2.0395 232ASN HB266507 6.788 2.702 18.634 -1.7901 -2.2454 -0.8458 232ASN CG66508 6.726 2.522 18.726 -0.5417 -0.9441 0.1163 232ASN OD166509 6.609 2.485 18.696 -0.3600 0.4130 -0.0008 232ASN ND266510 6.824 2.428 18.757 1.4837 -0.1216 -0.3729 232ASN HD2166511 6.796 2.332 18.753 0.3758 0.2133 -1.6218 232ASN HD2266512 6.911 2.467 18.786 0.0884 3.6267 -0.6268 232ASN C66513 6.546 2.726 18.883 -0.2928 -0.8279 0.3483 232ASN O66514 6.574 2.633 18.960 0.6689 -0.5357 -0.6250 233ASP N66515 6.442 2.809 18.914 -0.4358 0.7206 0.2673 233ASP HN66516 6.420 2.877 18.845 1.2628 -0.4856 -1.5718 233ASP CA66517 6.374 2.819 19.045 -0.6704 -0.1658 0.3782 233ASP HA66518 6.410 2.733 19.100 1.9021 -0.1244 -1.0828 233ASP CB66519 6.408 2.955 19.116 -0.1083 0.6967 0.0863 233ASP HB166520 6.368 3.043 19.062 0.1011 1.4092 1.0478 233ASP HB266521 6.515 2.975 19.142 -0.2670 0.6997 0.7716 233ASP CG66522 6.347 2.958 19.256 -0.1699 -0.4879 -0.1958 233ASP OD166523 6.340 2.853 19.322 -0.0424 -0.1440 0.0528 233ASP OD266524 6.302 3.067 19.311 -0.3280 0.0908 0.9538 233ASP C66525 6.224 2.802 19.025 0.6520 -0.0838 -0.0122 233ASP O66526 6.178 2.835 18.919 0.5809 -0.1089 -0.9148 234LYS N66527 6.151 2.748 19.125 0.2141 0.3536 0.0879 234LYS HN66528 6.170 2.724 19.219 -1.0526 0.4672 0.3875 234LYS CA66529 6.018 2.681 19.100 -0.3413 -0.0315 -0.2837 234LYS HA66530 6.046 2.609 19.024 3.3898 -0.6768 1.4864 234LYS CB66531 5.960 2.605 19.224 0.0024 0.1331 -0.5843 234LYS HB166532 6.035 2.535 19.267 1.9374 1.3197 -1.8461 234LYS HB266533 5.876 2.539 19.194 0.0226 -0.1893 0.0559 234LYS CG66534 5.923 2.699 19.343 0.3047 0.0574 -0.3075 234LYS HG166535 5.829 2.752 19.314 -0.0382 -0.5885 -0.4123 234LYS HG266536 6.006 2.766 19.372 0.3209 0.0955 -0.4412 234LYS CD66537 5.883 2.619 19.467 -0.5695 0.2064 0.3554 234LYS HD166538 5.836 2.682 19.545 -1.4217 -1.1433 0.9685 234LYS HD266539 5.968 2.570 19.519 -0.3243 0.8225 0.5436 234LYS CE66540 5.778 2.504 19.448 -0.0451 -0.4104 -0.0477 234LYS HE166541 5.764 2.447 19.542 0.3245 -2.4627 -1.1511 234LYS HE266542 5.809 2.428 19.372 0.8524 1.0873 -1.2431 234LYS NZ66543 5.650 2.557 19.400 -0.0401 -0.4511 0.3687 234LYS HZ166544 5.576 2.486 19.418 0.6473 -0.9905 1.2090 234LYS HZ266545 5.644 2.576 19.298 -0.7104 2.3738 0.8556 234LYS HZ366546 5.623 2.640 19.456 3.1982 0.6507 0.5377 234LYS C66547 5.921 2.769 19.024 0.2323 0.7250 -0.0475 234LYS O66548 5.870 2.729 18.919 0.1946 0.3904 0.9957 235LYS N66549 5.892 2.888 19.074 -0.6630 0.2114 -0.7613 235LYS HN66550 5.938 2.932 19.151 -1.3668 1.4710 -1.0230 235LYS CA66551 5.780 2.961 19.015 0.4748 -0.4380 1.0743 235LYS HA66552 5.689 2.903 19.017 -1.2176 2.0000 0.1973 235LYS CB66553 5.756 3.084 19.113 -0.2397 0.2221 -0.1075 235LYS HB166554 5.678 3.148 19.068 -1.6767 -0.9830 0.5950 235LYS HB266555 5.851 3.141 19.122 -0.8903 1.2323 0.5928 235LYS CG66556 5.684 3.046 19.241 -0.0835 0.0600 -0.1547 235LYS HG166557 5.674 3.146 19.288 1.2996 0.9381 -1.6088 235LYS HG266558 5.744 2.986 19.312 1.1670 1.6670 0.2141 235LYS CD66559 5.545 2.975 19.220 0.4138 -0.1762 0.3802 235LYS HD166560 5.496 2.964 19.319 1.7918 -1.8729 0.9273 235LYS HD266561 5.558 2.872 19.181 -1.4410 0.2695 -1.6112 235LYS CE66562 5.453 3.049 19.114 0.6363 -0.2822 0.3902 235LYS HE166563 5.492 3.071 19.012 0.3934 -1.4754 0.0201 235LYS HE266564 5.432 3.144 19.167 1.4415 -0.3744 0.8953 235LYS NZ66565 5.335 2.975 19.084 0.0189 -0.2508 0.0301 235LYS HZ166566 5.257 2.994 19.150 0.3379 -3.1126 1.3641 235LYS HZ266567 5.341 2.872 19.081 0.3378 -0.2229 -1.9954 235LYS HZ366568 5.309 3.004 18.987 0.5851 -2.2642 -0.7700 235LYS C66569 5.789 3.002 18.869 0.0098 0.3340 -0.4186 235LYS O66570 5.687 3.018 18.799 -0.6665 0.3968 0.2388 236ALA N66571 5.912 3.017 18.818 0.8941 0.2164 -0.1130 236ALA HN66572 5.986 3.007 18.885 1.6185 -3.0960 -1.2061 236ALA CA66573 5.942 3.029 18.677 -0.4864 0.1861 -0.5154 236ALA HA66574 5.903 3.122 18.639 -1.0904 0.2311 0.1776 236ALA CB66575 6.089 3.031 18.649 0.4786 -0.2735 -0.4440 236ALA HB166576 6.134 3.121 18.697 -1.2084 0.0847 0.5412 236ALA HB266577 6.100 3.043 18.539 -1.6438 -1.0766 -0.7846 236ALA HB366578 6.139 2.938 18.682 -0.9806 -0.7352 0.5237 236ALA C66579 5.889 2.911 18.595 0.1868 -0.4237 -0.4519 236ALA O66580 5.841 2.937 18.482 -0.9382 0.1833 0.2134 237TRP N66581 5.898 2.787 18.646 0.2598 0.3752 -0.0499 237TRP HN66582 5.936 2.780 18.737 1.5006 0.6218 -0.5249 237TRP CA66583 5.873 2.657 18.587 -0.0405 -0.2206 0.2221 237TRP HA66584 5.877 2.677 18.481 -1.2002 0.6465 0.3211 237TRP CB66585 5.977 2.558 18.626 0.2962 0.6258 -0.9707 237TRP HB166586 5.953 2.465 18.571 1.2643 0.3984 -1.0267 237TRP HB266587 5.967 2.536 18.734 -0.2465 -0.4279 -1.2265 237TRP CG66588 6.115 2.596 18.584 0.1132 -0.5106 0.3535 237TRP CD166589 6.227 2.584 18.659 -0.8728 0.0110 0.9207 237TRP HD166590 6.227 2.564 18.765 0.9638 -0.2564 0.9166 237TRP NE166591 6.339 2.585 18.573 0.9620 -0.0719 -0.9290 237TRP HE166592 6.430 2.569 18.604 0.0222 -0.5925 1.8459 237TRP CE266593 6.301 2.610 18.439 0.3889 -0.6506 -1.2490 237TRP CD266594 6.162 2.613 18.445 0.5581 0.2063 0.7554 237TRP CE366595 6.096 2.635 18.322 0.0583 -0.0477 -0.5219 237TRP HE366596 5.990 2.639 18.304 -0.6419 -0.8484 2.7203 237TRP CZ366597 6.171 2.631 18.195 0.1939 -0.6793 0.0128 237TRP HZ366598 6.132 2.621 18.094 -1.0366 1.1942 0.2675 237TRP CZ266599 6.378 2.617 18.327 -0.6746 -0.3225 -0.0507 237TRP HZ266600 6.486 2.621 18.328 -0.7101 1.6449 0.3831 237TRP CH266601 6.311 2.620 18.204 -0.5800 0.9899 -0.3554 237TRP HH266602 6.373 2.624 18.116 1.5728 -2.7878 0.7549 237TRP C66603 5.734 2.611 18.617 0.0394 -0.2410 0.4562 237TRP O66604 5.655 2.549 18.540 0.3629 0.2922 0.5028 238ASP N66605 5.680 2.640 18.741 0.1469 -0.5025 0.3326 238ASP HN66606 5.737 2.690 18.806 -0.0316 0.8606 -0.5128 238ASP CA66607 5.549 2.601 18.776 0.1382 -0.2826 -0.6890 238ASP HA66608 5.554 2.493 18.774 -0.1276 -0.2871 -1.4196 238ASP CB66609 5.531 2.647 18.925 0.3481 -0.1013 0.0626 238ASP HB166610 5.425 2.643 18.957 0.7395 -1.1594 1.3127 238ASP HB266611 5.561 2.752 18.944 1.7813 -0.7594 1.7121 238ASP CG66612 5.604 2.564 19.028 0.2161 0.0376 -0.0170 238ASP OD166613 5.669 2.468 18.988 -0.0504 -0.5033 0.1822 238ASP OD266614 5.590 2.587 19.151 -0.6837 0.1273 -0.1460 238ASP C66615 5.439 2.662 18.696 -0.3031 -0.3860 -0.0317 238ASP O66616 5.354 2.588 18.656 0.0491 0.1048 -0.0824 239ASP N66617 5.444 2.794 18.669 -0.3215 -0.0343 0.4414 239ASP HN66618 5.518 2.848 18.709 -1.1046 1.2178 0.2724 239ASP CA66619 5.344 2.860 18.584 0.1452 0.3162 -0.2599 239ASP HA66620 5.252 2.808 18.607 -0.5890 2.2827 1.6252 239ASP CB66621 5.330 3.008 18.635 -0.0803 -0.2328 0.0338 239ASP HB166622 5.260 3.065 18.570 0.8851 1.1544 0.1606 239ASP HB266623 5.433 3.047 18.651 0.3475 -1.9422 1.8393 239ASP CG66624 5.278 3.018 18.778 -0.3333 0.2251 -0.6959 239ASP OD166625 5.242 2.916 18.847 -0.7124 -0.0652 0.3458 239ASP OD266626 5.285 3.128 18.842 -0.2679 0.0613 -0.2944 239ASP C66627 5.381 2.864 18.445 -0.1823 -0.0590 -0.0423 239ASP O66628 5.309 2.915 18.361 0.1386 -0.0855 -0.6530 240HSD N66629 5.494 2.808 18.406 -0.1100 0.4297 0.5426 240HSD HN66630 5.552 2.752 18.464 1.9256 1.2031 -0.6476 240HSD CA66631 5.553 2.830 18.270 -0.3218 0.1164 0.0509 240HSD HA66632 5.599 2.928 18.267 0.7993 -0.3460 1.3510 240HSD CB66633 5.684 2.748 18.260 0.0793 0.5518 -0.3655 240HSD HB166634 5.661 2.642 18.237 -1.2974 0.6006 0.7075 240HSD HB266635 5.742 2.747 18.355 -1.8074 -2.4752 0.8707 240HSD ND166636 5.868 2.896 18.179 -0.2881 -0.1276 -0.2794 240HSD HD166637 5.878 2.931 18.272 -1.3328 0.2158 -0.2795 240HSD CG66638 5.787 2.786 18.152 0.5095 -0.1192 -0.0448 240HSD CE166639 5.946 2.904 18.073 -0.0686 -0.1440 0.0044 240HSD HE166640 6.025 2.980 18.070 -0.4230 0.2152 -0.4797 240HSD NE266641 5.926 2.809 17.981 0.4253 0.0182 -0.2254 240HSD CD266642 5.834 2.728 18.041 -0.0770 0.0608 -0.2271 240HSD HD266643 5.814 2.628 18.005 0.8108 0.1822 -1.0896 240HSD C66644 5.471 2.794 18.146 -0.3976 -0.8788 -0.4416 240HSD O66645 5.498 2.851 18.043 0.2689 -0.3466 0.2757 241TRP N66646 5.381 2.694 18.160 0.3010 -0.1176 -0.1966 241TRP HN66647 5.377 2.650 18.249 -0.0731 0.2792 -0.0128 241TRP CA66648 5.300 2.645 18.049 0.3112 -0.3210 -0.1058 241TRP HA66649 5.368 2.613 17.971 0.2345 -0.9409 0.0759 241TRP CB66650 5.215 2.529 18.101 -0.3498 0.0059 0.3660 241TRP HB166651 5.281 2.443 18.123 0.1282 0.2696 -0.0414 241TRP HB266652 5.156 2.499 18.012 2.8056 1.4009 -2.3610 241TRP CG66653 5.118 2.555 18.222 -0.4116 -0.6376 0.1764 241TRP CD166654 5.147 2.556 18.358 0.5870 -0.7353 0.1508 241TRP HD166655 5.246 2.552 18.400 1.3344 0.4486 -1.3842 241TRP NE166656 5.031 2.565 18.431 -0.2897 -0.2076 -0.7073 241TRP HE166657 5.020 2.544 18.526 -3.1547 -0.0288 -0.9335 241TRP CE266658 4.929 2.578 18.348 0.0400 -0.3316 0.9839 241TRP CD266659 4.978 2.577 18.217 0.0389 0.1992 -0.5999 241TRP CE366660 4.884 2.597 18.120 -0.5280 -0.4981 0.1617 241TRP HE366661 4.928 2.612 18.022 2.0240 0.7956 1.4242 241TRP CZ366662 4.751 2.599 18.141 0.2617 -0.1656 -0.4146 241TRP HZ366663 4.687 2.609 18.055 -1.2737 -1.4599 0.5222 241TRP CZ266664 4.798 2.587 18.381 0.0593 0.1135 0.2355 241TRP HZ266665 4.771 2.592 18.485 -2.4962 -1.6474 -0.2687 241TRP CH266666 4.706 2.594 18.279 0.5316 -0.2676 0.5790 241TRP HH266667 4.599 2.608 18.286 0.5280 0.0794 -0.0528 241TRP C66668 5.213 2.752 17.984 0.5918 -0.7483 -0.4343 241TRP O66669 5.212 2.772 17.863 -0.5519 -0.3563 0.4488 242ILE N66670 5.153 2.840 18.070 -0.3959 0.1444 0.3034 242ILE HN66671 5.152 2.808 18.164 -0.6641 0.8497 0.5432 242ILE CA66672 5.072 2.971 18.041 1.0275 0.2530 0.8117 242ILE HA66673 4.972 2.946 18.009 1.4122 -0.1296 -0.1263 242ILE CB66674 5.061 3.058 18.170 -0.9638 -0.0487 0.0367 242ILE HB66675 5.159 3.070 18.222 -1.9392 3.5363 1.3957 242ILE CG266676 5.006 3.195 18.141 0.8665 0.5994 0.1190 242ILE HG2166677 5.011 3.264 18.228 -0.1397 -2.6274 3.0013 242ILE HG2266678 4.907 3.195 18.089 0.6915 -1.9894 0.2959 242ILE HG2366679 5.070 3.243 18.065 2.8564 -0.7022 0.8832 242ILE CG166680 4.972 2.982 18.275 -0.8486 -0.2191 0.4710 242ILE HG1166681 5.007 2.878 18.290 0.2566 0.4549 3.2144 242ILE HG1266682 4.871 2.967 18.231 0.3090 0.9416 -2.8891 242ILE CD66683 4.949 3.043 18.417 0.4414 -0.2999 -0.1160 242ILE HD166684 5.045 3.070 18.466 0.0229 -1.9342 1.7640 242ILE HD266685 4.904 2.959 18.475 -2.9326 -0.2506 -2.4029 242ILE HD366686 4.880 3.129 18.430 1.4137 0.1194 3.4918 242ILE C66687 5.141 3.049 17.937 -0.2553 -0.2295 -0.1994 242ILE O66688 5.083 3.102 17.846 0.0269 -0.5149 0.1648 243PHE N66689 5.276 3.059 17.950 -0.3809 0.8878 -0.2936 243PHE HN66690 5.316 2.995 18.016 -0.1336 -0.1161 -1.3732 243PHE CA66691 5.362 3.141 17.868 0.2973 0.0602 -0.4052 243PHE HA66692 5.320 3.240 17.859 -2.6084 -1.0162 0.2592 243PHE CB66693 5.498 3.170 17.930 0.3790 0.1855 -0.5966 243PHE HB166694 5.536 3.257 17.871 2.0619 -0.9333 -1.2193 243PHE HB266695 5.570 3.086 17.924 0.4612 0.1810 0.2980 243PHE CG66696 5.495 3.213 18.082 -0.0269 -0.1597 -0.4009 243PHE CD166697 5.394 3.303 18.118 -0.0423 -0.0326 0.0933 243PHE HD166698 5.335 3.345 18.038 -0.2278 0.7330 0.6293 243PHE CE166699 5.375 3.343 18.249 -0.0430 -0.1039 0.1842 243PHE HE166700 5.288 3.397 18.284 0.9494 1.7470 -0.0552 243PHE CZ66701 5.460 3.293 18.350 -0.5852 -0.3271 0.3685 243PHE HZ66702 5.447 3.314 18.456 1.4039 -2.9407 1.2413 243PHE CD266703 5.576 3.166 18.184 0.2106 0.1368 -0.1000 243PHE HD266704 5.665 3.108 18.168 1.4576 0.8610 3.3508 243PHE CE266705 5.566 3.210 18.316 0.9958 0.0036 0.0625 243PHE HE266706 5.626 3.175 18.399 -1.5887 -1.0323 1.6222 243PHE C66707 5.386 3.081 17.729 0.1591 -0.1205 -0.2947 243PHE O66708 5.441 3.153 17.651 -0.5156 -0.0736 -0.2343 244TRP N66709 5.350 2.959 17.701 -0.1336 0.1020 -0.0788 244TRP HN66710 5.319 2.901 17.776 -0.6829 0.9857 0.3921 244TRP CA66711 5.334 2.905 17.569 -0.6066 -0.0074 0.2258 244TRP HA66712 5.374 2.972 17.494 -2.4664 -0.9855 -1.7511 244TRP CB66713 5.406 2.774 17.562 0.8993 -0.0640 0.6353 244TRP HB166714 5.396 2.724 17.463 0.3765 -1.1425 1.2113 244TRP HB266715 5.365 2.702 17.636 0.1821 0.1406 0.4455 244TRP CG66716 5.550 2.790 17.593 0.0950 0.1877 -0.3879 244TRP CD166717 5.608 2.802 17.715 -0.5641 0.1431 -0.2975 244TRP HD166718 5.553 2.787 17.807 0.8273 1.0984 0.7366 244TRP NE166719 5.745 2.808 17.708 0.6851 -0.3394 0.3809 244TRP HE166720 5.804 2.822 17.785 1.7638 1.9830 -0.7656 244TRP CE266721 5.784 2.802 17.583 0.4866 0.1402 -0.5556 244TRP CD266722 5.662 2.787 17.505 0.1929 0.0300 -0.0424 244TRP CE366723 5.672 2.780 17.365 0.4512 -0.2110 -0.8473 244TRP HE366724 5.588 2.764 17.300 -0.1864 0.7439 -0.2876 244TRP CZ366725 5.799 2.798 17.311 -0.1329 0.0011 0.0830 244TRP HZ366726 5.810 2.805 17.204 -0.4984 -0.0538 0.0418 244TRP CZ266727 5.907 2.798 17.522 0.1467 -0.4476 -0.0411 244TRP HZ266728 5.991 2.798 17.590 0.1603 -0.0040 -0.0539 244TRP CH266729 5.915 2.806 17.383 -0.0004 0.2056 -1.0136 244TRP HH266730 6.013 2.818 17.340 0.5384 1.9003 0.5567 244TRP C66731 5.192 2.886 17.528 1.1255 0.5535 0.4126 244TRP O66732 5.155 2.934 17.419 0.4638 -0.1645 -0.2480 245VAL N66733 5.097 2.839 17.615 -0.1593 -0.5981 -0.4171 245VAL HN66734 5.112 2.811 17.710 2.4948 0.8462 -0.3101 245VAL CA66735 4.960 2.816 17.569 -0.3996 -0.3200 -0.3666 245VAL HA66736 4.972 2.773 17.471 1.9581 0.0453 -0.2967 245VAL CB66737 4.886 2.722 17.665 0.0851 0.1373 -0.1719 245VAL HB66738 4.952 2.637 17.691 2.7843 2.1781 0.0898 245VAL CG166739 4.835 2.799 17.792 -0.2767 -0.2620 0.0773 245VAL HG1166740 4.762 2.740 17.851 -0.1646 1.7823 2.4078 245VAL HG1266741 4.776 2.891 17.768 -0.8994 -0.3734 1.1041 245VAL HG1366742 4.919 2.810 17.863 -1.0373 1.3196 0.7976 245VAL CG266743 4.761 2.677 17.597 -0.0143 -0.2383 0.0810 245VAL HG2166744 4.775 2.635 17.495 -0.1314 0.2090 -0.1215 245VAL HG2266745 4.688 2.760 17.593 0.4174 0.1114 -1.0858 245VAL HG2366746 4.709 2.599 17.658 -1.1930 -0.3688 -1.0421 245VAL C66747 4.885 2.940 17.528 0.5110 -0.0689 -0.4862 245VAL O66748 4.810 2.945 17.429 0.0544 -0.2796 -0.3742 246GLY N66749 4.904 3.048 17.604 -0.0362 -0.9201 0.2587 246GLY HN66750 4.982 3.039 17.665 -0.3658 -0.4253 0.7635 246GLY CA66751 4.836 3.183 17.589 0.1954 -0.4533 -0.1709 246GLY HA166752 4.863 3.234 17.681 0.3614 1.3386 -1.1632 246GLY HA266753 4.730 3.163 17.583 -0.0490 0.2150 1.3411 246GLY C66754 4.881 3.270 17.478 0.1499 0.8703 0.6843 246GLY O66755 4.798 3.305 17.400 -0.9882 0.0014 -0.1520 247PRO N66756 5.012 3.305 17.456 -0.1083 -0.4671 0.1368 247PRO CD66757 5.117 3.280 17.559 0.5806 -0.0856 0.0259 247PRO HD166758 5.159 3.177 17.556 0.1639 -0.2653 0.2863 247PRO HD266759 5.079 3.298 17.662 1.8887 3.5600 0.0116 247PRO CA66760 5.072 3.358 17.333 -0.5258 -0.1041 0.6164 247PRO HA66761 5.033 3.458 17.315 -0.1428 0.0891 0.8428 247PRO CB66762 5.223 3.365 17.369 -0.0956 -0.3877 0.4359 247PRO HB166763 5.261 3.453 17.313 -1.2557 0.1180 0.4268 247PRO HB266764 5.265 3.265 17.344 -1.4764 -1.0379 0.6136 247PRO CG66765 5.225 3.381 17.523 -0.1006 0.0540 0.0174 247PRO HG166766 5.321 3.349 17.570 0.0082 -1.1708 -0.9795 247PRO HG266767 5.202 3.481 17.565 0.2274 0.0931 0.1074 247PRO C66768 5.039 3.283 17.203 -0.1277 -0.7688 0.4481 247PRO O66769 5.012 3.350 17.100 0.0344 -0.2994 0.1724 248PHE N66770 5.049 3.146 17.198 0.5123 -0.4064 -0.6172 248PHE HN66771 5.080 3.090 17.275 2.4978 -1.6286 -2.2242 248PHE CA66772 5.027 3.079 17.076 0.6972 -0.3035 0.1557 248PHE HA66773 5.073 3.132 16.993 -1.4447 -0.2442 -1.0806 248PHE CB66774 5.074 2.928 17.076 0.3809 -0.5916 0.3454 248PHE HB166775 5.045 2.874 16.983 -3.0341 1.8674 -0.2048 248PHE HB266776 5.025 2.870 17.157 -0.0740 -2.1479 -0.9874 248PHE CG66777 5.222 2.922 17.081 0.6897 0.0124 0.0291 248PHE CD166778 5.307 3.028 17.062 -0.4435 -0.8387 0.0122 248PHE HD166779 5.275 3.131 17.074 0.4604 -0.4466 -0.8161 248PHE CE166780 5.445 3.013 17.050 -0.2827 -0.1147 0.0393 248PHE HE166781 5.502 3.104 17.046 -2.1601 1.1833 1.0069 248PHE CZ66782 5.499 2.882 17.023 0.2511 -0.7211 -0.7587 248PHE HZ66783 5.605 2.876 17.006 0.0738 1.1882 -3.0810 248PHE CD266784 5.278 2.797 17.069 -0.4214 -0.7094 -0.2926 248PHE HD266785 5.222 2.704 17.064 -1.4835 -0.1045 0.1183 248PHE CE266786 5.413 2.776 17.034 -0.8169 0.4076 0.5402 248PHE HE266787 5.472 2.685 17.030 1.3358 1.6877 1.1649 248PHE C66788 4.873 3.087 17.036 0.6197 -0.7151 0.0407 248PHE O66789 4.832 3.098 16.922 -0.4434 -0.2267 0.3933 249VAL N66790 4.773 3.081 17.136 -0.5142 0.3892 -0.1345 249VAL HN66791 4.803 3.050 17.225 3.2593 0.0334 -1.3545 249VAL CA66792 4.631 3.102 17.106 0.1138 -0.3006 -0.1086 249VAL HA66793 4.606 3.045 17.018 -0.0879 1.2163 -1.0756 249VAL CB66794 4.531 3.059 17.217 -0.3181 0.7183 0.6010 249VAL HB66795 4.560 3.099 17.317 -1.0662 2.4287 0.1603 249VAL CG166796 4.379 3.085 17.187 -0.3337 -0.0449 -0.5114 249VAL HG1166797 4.313 3.055 17.271 -1.2736 -0.3682 -1.3499 249VAL HG1266798 4.353 3.034 17.092 1.4486 0.1453 -1.1465 249VAL HG1366799 4.362 3.195 17.180 -0.2488 0.1789 1.9462 249VAL CG266800 4.543 2.908 17.231 0.5498 -0.5917 -0.4699 249VAL HG2166801 4.513 2.849 17.142 0.0636 -0.2485 -0.5364 249VAL HG2266802 4.469 2.892 17.312 -0.0923 2.0878 -0.4174 249VAL HG2366803 4.634 2.873 17.284 0.9214 -0.1583 -0.8130 249VAL C66804 4.607 3.250 17.069 -0.2989 -0.2505 -0.1714 249VAL O66805 4.524 3.290 16.991 -0.0589 0.1535 -0.4617 250GLY N66806 4.680 3.340 17.136 -0.4831 0.3124 0.4597 250GLY HN66807 4.735 3.313 17.215 -1.5512 0.0010 1.1118 250GLY CA66808 4.685 3.484 17.102 1.0440 -0.4948 0.2535 250GLY HA166809 4.754 3.534 17.168 -0.5990 2.1122 0.1201 250GLY HA266810 4.586 3.526 17.104 0.9415 -0.6424 -0.8199 250GLY C66811 4.725 3.513 16.965 -0.3077 0.0851 0.5889 250GLY O66812 4.652 3.583 16.892 -0.5880 0.3064 -0.1535 251ALA N66813 4.835 3.458 16.917 0.1250 0.1176 1.0285 251ALA HN66814 4.890 3.411 16.986 0.1009 0.4059 1.2471 251ALA CA66815 4.885 3.455 16.781 -0.0701 0.1503 0.0324 251ALA HA66816 4.908 3.557 16.757 1.1791 -0.2232 -0.4246 251ALA CB66817 5.017 3.371 16.787 0.8494 0.3403 -0.3687 251ALA HB166818 4.986 3.267 16.811 0.8457 0.0617 -1.5136 251ALA HB266819 5.074 3.410 16.873 0.5317 -0.6385 0.3061 251ALA HB366820 5.078 3.387 16.696 1.3554 1.9674 0.2370 251ALA C66821 4.791 3.393 16.684 -0.4577 -0.8906 -0.6374 251ALA O66822 4.760 3.452 16.583 -0.0150 -0.0188 -0.2248 252LEU N66823 4.731 3.283 16.724 0.6810 0.0292 -0.0195 252LEU HN66824 4.755 3.243 16.812 -1.9060 -0.7863 0.4000 252LEU CA66825 4.628 3.220 16.646 0.2549 -0.0101 0.3800 252LEU HA66826 4.668 3.193 16.550 -2.8999 1.1846 -1.4479 252LEU CB66827 4.574 3.092 16.713 0.4786 -0.6572 -0.3653 252LEU HB166828 4.527 3.130 16.806 -0.5038 -1.1496 -0.6449 252LEU HB266829 4.665 3.033 16.735 1.0476 0.7691 1.2450 252LEU CG66830 4.468 3.006 16.643 0.0377 -0.3869 -0.6331 252LEU HG66831 4.387 3.071 16.605 0.4603 1.1752 1.0067 252LEU CD166832 4.529 2.938 16.514 0.4434 -0.4674 -1.2626 252LEU HD1166833 4.573 3.014 16.447 1.2427 0.2258 -0.0066 252LEU HD1266834 4.471 2.857 16.465 1.1155 -1.4305 -0.5187 252LEU HD1366835 4.625 2.892 16.547 0.5634 -0.2213 -1.2673 252LEU CD266836 4.407 2.899 16.737 0.2535 0.3539 -0.1631 252LEU HD2166837 4.345 2.832 16.674 0.1746 1.0363 -0.8182 252LEU HD2266838 4.335 2.950 16.805 0.9537 0.7709 0.2798 252LEU HD2366839 4.477 2.845 16.805 -0.9453 0.1565 0.9351 252LEU C66840 4.502 3.306 16.613 0.1539 -0.1975 0.0523 252LEU O66841 4.462 3.312 16.500 0.2641 0.0986 -0.0001 253ALA N66842 4.441 3.371 16.714 0.3937 -0.4705 0.2159 253ALA HN66843 4.474 3.359 16.808 -1.1912 1.3581 1.0787 253ALA CA66844 4.321 3.453 16.708 0.3674 0.1764 -0.0896 253ALA HA66845 4.250 3.391 16.655 -1.3346 2.6757 -0.9048 253ALA CB66846 4.297 3.497 16.857 0.6984 0.1402 -0.0489 253ALA HB166847 4.387 3.549 16.896 0.1530 0.7847 0.3810 253ALA HB266848 4.284 3.407 16.920 0.1193 0.1388 -0.1668 253ALA HB366849 4.199 3.549 16.846 -0.6420 -2.5262 -1.8134 253ALA C66850 4.352 3.574 16.614 0.2938 -0.4182 -0.8704 253ALA O66851 4.260 3.619 16.540 -0.1702 -0.7637 -0.4020 254ALA N66852 4.470 3.635 16.637 -0.2172 -0.5932 -0.0865 254ALA HN66853 4.533 3.605 16.708 0.5130 -0.8267 -0.8142 254ALA CA66854 4.518 3.741 16.557 0.0498 -0.8296 -0.3480 254ALA HA66855 4.453 3.827 16.568 0.9687 -0.1734 0.1502 254ALA CB66856 4.654 3.784 16.619 0.8889 -0.1778 0.2166 254ALA HB166857 4.712 3.859 16.561 1.7535 0.3968 1.7631 254ALA HB266858 4.718 3.698 16.648 0.7869 -0.9536 -1.6787 254ALA HB366859 4.631 3.824 16.720 0.9338 1.0889 -0.2541 254ALA C66860 4.534 3.703 16.412 -0.2803 -0.6332 0.6804 254ALA O66861 4.499 3.774 16.323 -0.5862 -0.4088 -0.3370 255ALA N66862 4.595 3.580 16.392 0.2928 -0.1779 0.0368 255ALA HN66863 4.625 3.526 16.470 -0.5398 -3.0952 -1.4847 255ALA CA66864 4.620 3.524 16.262 0.1507 0.1204 0.0462 255ALA HA66865 4.662 3.601 16.199 -1.7023 -1.2655 -3.1035 255ALA CB66866 4.717 3.395 16.268 1.0057 -0.1078 -0.0751 255ALA HB166867 4.655 3.307 16.296 0.2171 0.1159 -1.0723 255ALA HB266868 4.798 3.416 16.341 -1.4191 2.8817 1.9768 255ALA HB366869 4.754 3.382 16.164 -0.5708 -2.6885 -0.4094 255ALA C66870 4.487 3.493 16.198 0.0672 0.5216 0.5475 255ALA O66871 4.465 3.523 16.082 -0.1233 0.2446 0.1516 256ALA N66872 4.390 3.424 16.268 -0.5075 -0.0826 0.1202 256ALA HN66873 4.402 3.390 16.361 0.6714 0.7741 0.2951 256ALA CA66874 4.256 3.395 16.207 0.2687 -0.8444 -0.1139 256ALA HA66875 4.265 3.353 16.108 -0.2152 1.0527 -1.0040 256ALA CB66876 4.187 3.305 16.301 0.4356 0.4862 0.3032 256ALA HB166877 4.261 3.228 16.331 1.0205 0.8779 -0.1036 256ALA HB266878 4.099 3.254 16.255 0.5511 0.5941 -0.0331 256ALA HB366879 4.152 3.356 16.393 -1.6874 -0.5013 0.1115 256ALA C66880 4.170 3.514 16.171 -0.1550 0.1940 -0.0677 256ALA O66881 4.124 3.525 16.056 0.1868 -0.6793 -0.5573 257TYR N66882 4.155 3.617 16.261 0.7681 0.0479 0.1365 257TYR HN66883 4.195 3.611 16.353 -1.4702 -3.0359 1.0602 257TYR CA66884 4.099 3.754 16.228 -0.4875 0.9525 0.1996 257TYR HA66885 3.994 3.738 16.212 -0.3767 0.1618 0.2181 257TYR CB66886 4.127 3.839 16.358 -0.7899 0.4233 0.0648 257TYR HB166887 4.233 3.837 16.392 -1.2464 0.9106 1.6438 257TYR HB266888 4.065 3.785 16.433 -0.1917 -0.2894 0.0599 257TYR CG66889 4.081 3.975 16.347 0.3985 -0.2941 -0.0975 257TYR CD166890 3.950 4.014 16.312 -0.3551 -0.3833 -0.3552 257TYR HD166891 3.878 3.941 16.279 -2.1819 0.0839 2.2621 257TYR CE166892 3.906 4.149 16.330 0.1719 0.0875 0.1387 257TYR HE166893 3.809 4.194 16.316 0.8858 1.5288 -0.3929 257TYR CZ66894 4.000 4.241 16.380 -0.1005 -0.6948 0.1022 257TYR OH66895 3.956 4.370 16.397 0.6056 0.3578 -0.1985 257TYR HH66896 4.036 4.421 16.407 0.8230 0.2157 -1.1651 257TYR CD266897 4.170 4.074 16.389 -0.1898 -0.0345 0.3041 257TYR HD266898 4.271 4.041 16.404 -0.2792 -1.7073 -2.1763 257TYR CE266899 4.132 4.207 16.409 -0.4695 0.2041 0.3489 257TYR HE266900 4.204 4.281 16.440 0.4766 -0.1487 -0.9151 257TYR C66901 4.147 3.821 16.104 -0.3076 -0.2530 -0.6867 257TYR O66902 4.072 3.843 16.012 -0.6821 -0.1129 -0.2389 258HSD N66903 4.284 3.845 16.097 -0.0796 0.5516 0.2304 258HSD HN66904 4.340 3.821 16.176 1.1977 1.2213 -0.4629 258HSD CA66905 4.353 3.924 15.999 0.1633 1.4243 -0.2791 258HSD HA66906 4.295 4.014 15.994 -2.0848 0.0253 -0.8962 258HSD CB66907 4.503 3.936 16.029 0.0430 -0.5591 0.6026 258HSD HB166908 4.555 3.838 16.022 0.7237 -0.3588 2.3695 258HSD HB266909 4.524 3.979 16.129 -0.0892 1.5166 -0.2090 258HSD ND166910 4.637 4.009 15.827 -0.4119 -0.0123 -0.0710 258HSD HD166911 4.668 3.921 15.793 0.9774 0.8324 -1.0655 258HSD CG66912 4.567 4.043 15.945 -0.1189 0.2495 0.1250 258HSD CE166913 4.716 4.118 15.801 0.3220 0.0787 -0.5212 258HSD HE166914 4.781 4.128 15.714 0.9796 1.1232 0.0743 258HSD NE266915 4.690 4.217 15.888 0.4946 -0.3007 -0.3854 258HSD CD266916 4.596 4.169 15.977 0.0410 -0.7335 0.1051 258HSD HD266917 4.556 4.224 16.061 -0.7260 -1.2487 0.0970 258HSD C66918 4.343 3.852 15.866 -0.4428 -0.0452 -0.2570 258HSD O66919 4.304 3.920 15.775 0.5254 0.1994 0.2182 259GLN N66920 4.380 3.719 15.858 0.1971 0.0899 -0.1267 259GLN HN66921 4.420 3.665 15.931 1.0509 1.8023 0.7345 259GLN CA66922 4.381 3.658 15.732 0.4637 0.2375 0.2675 259GLN HA66923 4.432 3.725 15.665 -1.7651 2.2255 0.4460 259GLN CB66924 4.465 3.523 15.747 0.5137 -0.2813 -0.4333 259GLN HB166925 4.454 3.466 15.652 0.6916 0.4755 -0.9238 259GLN HB266926 4.413 3.459 15.821 -3.1165 2.9062 0.0982 259GLN CG66927 4.616 3.532 15.779 0.2473 0.2002 -0.1348 259GLN HG166928 4.663 3.432 15.768 1.2302 0.6941 -0.6011 259GLN HG266929 4.622 3.572 15.882 -0.7308 -1.6178 0.6672 259GLN CD66930 4.691 3.633 15.695 0.3450 0.6366 0.0065 259GLN OE166931 4.713 3.749 15.726 -0.1362 -0.1082 -0.0539 259GLN NE266932 4.749 3.580 15.581 0.2021 0.4025 0.4654 259GLN HE2166933 4.788 3.647 15.518 1.0907 -1.4599 -1.0669 259GLN HE2266934 4.718 3.492 15.545 0.9948 -0.3117 1.4888 259GLN C66935 4.242 3.613 15.685 -0.3102 -0.2324 -0.0545 259GLN O66936 4.214 3.601 15.568 0.3051 -0.2649 -0.0402 260TYR N66937 4.149 3.572 15.771 -0.5543 -0.0871 -0.2864 260TYR HN66938 4.174 3.568 15.868 3.1240 1.5062 -0.9992 260TYR CA66939 4.023 3.508 15.732 -0.5743 0.0283 0.4116 260TYR HA66940 4.014 3.510 15.624 -1.6004 -0.4987 0.4751 260TYR CB66941 4.021 3.355 15.772 0.6034 0.7771 -0.0988 260TYR HB166942 3.940 3.307 15.713 1.2591 -0.4622 -0.0314 260TYR HB266943 3.997 3.339 15.879 -0.5556 -1.4248 -0.6388 260TYR CG66944 4.141 3.280 15.736 0.0533 -0.2067 -0.5912 260TYR CD166945 4.189 3.290 15.605 -0.3842 0.2114 0.5842 260TYR HD166946 4.136 3.341 15.526 -1.3396 0.4057 1.3315 260TYR CE166947 4.308 3.218 15.580 0.1662 0.1682 0.1379 260TYR HE166948 4.345 3.197 15.480 -1.2931 -0.9439 -0.1919 260TYR CZ66949 4.394 3.171 15.682 0.6439 0.9999 0.4691 260TYR OH66950 4.523 3.116 15.660 0.4575 -0.2119 0.1101 260TYR HH66951 4.540 3.058 15.734 -1.8714 -1.0912 0.0247 260TYR CD266952 4.213 3.220 15.838 0.8429 0.2844 0.1589 260TYR HD266953 4.173 3.218 15.939 -1.4114 0.0215 -0.6736 260TYR CE266954 4.338 3.167 15.809 -0.1655 0.0675 0.2263 260TYR HE266955 4.392 3.115 15.887 -0.5984 -2.2869 -0.9854 260TYR C66956 3.892 3.574 15.767 -0.4026 -0.0447 -0.0887 260TYR O66957 3.791 3.539 15.710 0.7394 -0.2575 -0.0643 261ILE N66958 3.892 3.673 15.855 0.4569 -0.8744 0.1874 261ILE HN66959 3.979 3.706 15.888 1.0454 -1.3108 -0.8586 261ILE CA66960 3.766 3.749 15.892 -0.8416 -0.3360 0.3442 261ILE HA66961 3.677 3.706 15.849 0.4990 -2.4187 -0.4839 261ILE CB66962 3.750 3.757 16.043 0.2103 -0.5267 -0.5770 261ILE HB66963 3.847 3.790 16.088 -0.1845 -1.6482 1.1963 261ILE CG266964 3.640 3.857 16.091 0.6225 0.4337 -0.1848 261ILE HG2166965 3.653 3.965 16.073 -2.0169 1.1259 1.5435 261ILE HG2266966 3.614 3.844 16.199 -2.3784 0.3429 -0.8247 261ILE HG2366967 3.545 3.836 16.038 -0.4062 4.0391 -0.0030 261ILE CG166968 3.738 3.613 16.096 0.0981 0.1130 -0.1089 261ILE HG1166969 3.825 3.554 16.061 -0.4756 0.3292 -1.9876 261ILE HG1266970 3.660 3.561 16.037 -0.8300 3.0779 -1.7006 261ILE CD66971 3.717 3.597 16.253 0.7525 -0.0744 0.1701 261ILE HD166972 3.790 3.653 16.316 -0.3972 0.7408 0.8191 261ILE HD266973 3.712 3.490 16.284 2.6970 0.0972 1.2678 261ILE HD366974 3.614 3.628 16.280 1.2638 1.6452 0.2809 261ILE C66975 3.773 3.890 15.841 -0.0525 -0.3613 -0.5957 261ILE O66976 3.684 3.931 15.770 0.0840 0.4968 -0.3261 262LEU N66977 3.880 3.963 15.870 -0.1860 -0.0624 0.2890 262LEU HN66978 3.948 3.917 15.926 -0.1906 -1.4258 -0.7746 262LEU CA66979 3.889 4.103 15.826 -0.1069 0.2802 0.3303 262LEU HA66980 3.792 4.151 15.820 0.9511 2.7421 1.4259 262LEU CB66981 3.980 4.173 15.938 -0.0072 -0.1873 1.1806 262LEU HB166982 4.085 4.142 15.920 0.0967 0.0776 1.3346 262LEU HB266983 3.941 4.157 16.040 1.2694 -0.0069 1.7126 262LEU CG66984 3.993 4.325 15.933 -0.2674 0.1690 -0.8279 262LEU HG66985 4.020 4.349 15.828 -0.9697 -0.1328 -1.0852 262LEU CD166986 3.852 4.385 15.951 -0.6325 0.3487 -0.0621 262LEU HD1166987 3.780 4.331 15.886 -0.7785 0.3920 0.0626 262LEU HD1266988 3.849 4.492 15.920 -3.1377 0.6286 0.9385 262LEU HD1366989 3.820 4.362 16.055 -2.5637 -3.3311 -1.2971 262LEU CD266990 4.100 4.385 16.019 0.9608 -0.4638 -0.0732 262LEU HD2166991 4.091 4.495 16.007 0.4659 -0.7129 -2.8817 262LEU HD2266992 4.200 4.356 15.980 0.4615 -1.4626 -0.6511 262LEU HD2366993 4.085 4.364 16.127 0.1983 -1.1568 -0.3031 262LEU C66994 3.961 4.126 15.691 0.1976 0.2629 -1.1553 262LEU O66995 3.923 4.216 15.613 0.6572 -0.0056 0.1414 263ARG N66996 4.044 4.033 15.651 -0.2061 -0.3585 0.1294 263ARG HN66997 4.091 3.970 15.712 -0.5933 -2.1856 -1.3878 263ARG CA66998 4.091 4.019 15.515 -0.0167 -0.5304 0.0333 263ARG HA66999 4.141 3.924 15.505 -0.2765 -0.8481 1.5266 263ARG CB67000 3.974 3.992 15.417 -0.7528 -0.3734 0.2962 263ARG HB167001 4.015 3.971 15.316 0.3674 -0.8487 0.8316 263ARG HB267002 3.907 4.081 15.419 1.3121 1.2932 -0.8068 263ARG CG67003 3.896 3.861 15.441 0.2690 -0.0086 0.3172 263ARG HG167004 3.797 3.888 15.398 0.2190 -0.4697 0.1373 263ARG HG267005 3.879 3.853 15.550 0.4731 1.4537 0.4724 263ARG CD67006 3.949 3.735 15.385 -0.1829 0.2709 0.0879 263ARG HD167007 4.030 3.689 15.446 -2.3697 -1.9693 1.5043 263ARG HD267008 3.990 3.753 15.283 0.2870 -1.5155 -0.0874 263ARG NE67009 3.841 3.635 15.383 -0.2489 -0.3004 -0.4442 263ARG HE67010 3.745 3.664 15.382 -0.6719 -1.2391 2.3189 263ARG CZ67011 3.860 3.505 15.383 -0.1529 0.0653 0.2030 263ARG NH167012 3.974 3.449 15.340 -0.7369 -0.0774 0.4199 263ARG HH1167013 4.054 3.504 15.317 -1.1031 0.5666 0.6452 263ARG HH1267014 3.975 3.350 15.329 -1.0197 -0.3923 2.7070 263ARG NH267015 3.755 3.424 15.401 0.0970 0.0809 -0.1468 263ARG HH2167016 3.662 3.462 15.407 0.3568 0.9869 -1.3819 263ARG HH2267017 3.766 3.326 15.413 -2.2739 -0.3984 -1.2484 263ARG C67018 4.189 4.126 15.470 0.4447 -0.7618 -1.0314 263ARG O67019 4.172 4.187 15.366 -0.8241 -0.0147 0.3665 264ALA N67020 4.295 4.154 15.544 0.3488 0.6894 -0.8277 264ALA HN67021 4.319 4.095 15.621 -1.3134 -4.2044 -3.6470 264ALA CA67022 4.373 4.275 15.525 -0.2639 -0.1852 -0.7142 264ALA HA67023 4.314 4.341 15.464 -2.2499 -0.3017 0.9612 264ALA CB67024 4.395 4.337 15.669 -0.0207 0.0697 1.0258 264ALA HB167025 4.303 4.337 15.731 -0.8144 -2.1418 -0.0669 264ALA HB267026 4.438 4.439 15.659 -0.5329 0.2387 0.5040 264ALA HB367027 4.468 4.277 15.728 -1.5074 -1.0524 1.7728 264ALA C67028 4.503 4.251 15.443 0.5166 0.4842 -0.5810 264ALA O67029 4.580 4.348 15.414 -0.0271 0.0011 -0.4006 265GLY N67030 4.522 4.135 15.383 0.1884 -0.2923 -0.1694 265GLY HN67031 4.450 4.069 15.404 1.2842 -0.3312 4.5489 265GLY CA67032 4.638 4.090 15.305 0.1279 0.3574 -0.3872 265GLY HA167033 4.597 4.020 15.233 2.8814 -0.5630 -1.2347 265GLY HA267034 4.704 4.038 15.373 1.3757 2.6720 0.2592 265GLY C67035 4.704 4.183 15.217 -0.0341 0.0885 0.0603 265GLY O67036 4.827 4.182 15.211 -0.4269 0.3686 0.0448 266ALA N67037 4.632 4.265 15.139 0.5584 -0.4075 -0.2671 266ALA HN67038 4.532 4.264 15.145 0.5933 -0.2467 0.4215 266ALA CA67039 4.686 4.354 15.047 0.3385 0.1776 0.0641 266ALA HA67040 4.785 4.319 15.023 0.5614 0.8602 -0.0320 266ALA CB67041 4.590 4.358 14.933 -0.3879 -0.2461 -0.2458 266ALA HB167042 4.491 4.402 14.956 -0.0391 0.3976 0.0820 266ALA HB267043 4.568 4.260 14.887 0.5661 0.1601 -1.6603 266ALA HB367044 4.632 4.417 14.849 0.7187 1.3619 1.3464 266ALA C67045 4.696 4.503 15.095 0.3588 0.0430 0.4281 266ALA O67046 4.738 4.592 15.029 -0.8795 0.0511 0.5126 267ILE N67047 4.652 4.531 15.213 -0.0261 -0.0042 -0.7610 267ILE HN67048 4.615 4.462 15.274 1.2671 0.6780 0.8886 267ILE CA67049 4.655 4.662 15.280 0.5584 -0.0481 -0.2421 267ILE HA67050 4.617 4.717 15.195 2.6104 -1.7531 -2.4116 267ILE CB67051 4.571 4.671 15.412 -0.4283 -0.3239 0.1941 267ILE HB67052 4.616 4.599 15.483 -2.7606 -2.0909 0.0002 267ILE CG267053 4.584 4.822 15.460 0.5210 1.0279 -0.0902 267ILE HG2167054 4.688 4.839 15.494 0.8650 2.3621 -1.6391 267ILE HG2267055 4.511 4.850 15.539 2.8864 -0.8750 3.0089 267ILE HG2367056 4.564 4.886 15.371 -3.3784 0.5751 0.2819 267ILE CG167057 4.426 4.635 15.378 -1.4160 -0.0445 -1.0424 267ILE HG1167058 4.364 4.660 15.466 1.7562 3.1560 0.5417 267ILE HG1267059 4.421 4.527 15.351 -1.1782 -0.7387 1.4680 267ILE CD67060 4.368 4.717 15.260 0.1826 -0.6026 0.4418 267ILE HD167061 4.405 4.667 15.167 1.1585 -2.0824 1.5850 267ILE HD267062 4.394 4.826 15.260 -1.0546 -0.2838 1.6531 267ILE HD367063 4.262 4.686 15.250 0.1237 -0.0650 -0.8749 267ILE C67064 4.796 4.715 15.297 -0.4571 0.0028 0.3281 267ILE O67065 4.890 4.640 15.335 -0.6224 -0.0048 0.1467 268LYS N67066 4.822 4.849 15.276 0.0661 0.4466 0.1330 268LYS HN67067 4.750 4.900 15.230 -0.5573 -0.7733 -0.2743 268LYS CA67068 4.953 4.904 15.318 0.0882 0.5004 -0.1440 268LYS HA67069 4.994 4.834 15.390 -0.8632 -0.4379 -0.4757 268LYS CB67070 5.044 4.930 15.203 -0.6515 -0.5013 0.0412 268LYS HB167071 4.982 4.999 15.142 1.5636 -0.1262 -1.9408 268LYS HB267072 5.058 4.836 15.145 -0.2067 0.4092 -1.3896 268LYS CG67073 5.182 5.002 15.236 -0.5718 0.6335 -0.8706 268LYS HG167074 5.167 5.103 15.280 3.6910 1.5258 -1.0599 268LYS HG267075 5.236 5.006 15.139 -1.4491 1.5329 -1.3476 268LYS CD67076 5.277 4.923 15.340 -0.0788 -0.6509 0.1497 268LYS HD167077 5.288 4.817 15.308 -0.8911 -0.3362 -1.2498 268LYS HD267078 5.225 4.925 15.438 -0.9674 1.3033 -0.3191 268LYS CE67079 5.411 4.985 15.354 -0.7674 0.0368 -0.1313 268LYS HE167080 5.395 5.089 15.390 0.9724 0.3186 -0.0760 268LYS HE267081 5.468 5.001 15.260 0.6826 1.3297 0.9069 268LYS NZ67082 5.505 4.922 15.448 -0.0503 -0.5321 0.6032 268LYS HZ167083 5.553 4.843 15.401 1.8003 0.3055 1.0044 268LYS HZ267084 5.460 4.891 15.537 -0.2925 -1.1908 0.2526 268LYS HZ367085 5.576 4.996 15.466 0.0653 -0.4872 -0.0171 268LYS C67086 4.921 5.028 15.402 0.0670 -0.6415 -0.1318 268LYS O67087 4.862 5.128 15.354 -0.0967 0.1483 0.1118 269ALA N67088 4.960 5.023 15.530 0.4236 -0.3447 0.4011 269ALA HN67089 5.000 4.936 15.558 1.5200 0.5975 1.9319 269ALA CA67090 4.943 5.125 15.638 0.4254 0.2435 0.2882 269ALA HA67091 4.844 5.164 15.621 0.7833 0.7127 -0.8019 269ALA CB67092 4.960 5.061 15.781 0.0420 1.0420 0.0318 269ALA HB167093 5.055 5.005 15.793 -0.7291 0.1158 2.4048 269ALA HB267094 4.864 5.006 15.787 0.6784 0.0421 1.9133 269ALA HB367095 4.958 5.149 15.849 0.0275 1.1790 -0.1432 269ALA C67096 5.036 5.247 15.626 0.4150 0.3586 0.4488 269ALA O67097 5.153 5.240 15.598 -0.0822 0.9187 -0.6533 270LEU N67098 4.976 5.368 15.635 0.0191 0.0015 -0.0595 270LEU HN67099 4.876 5.368 15.633 0.0243 0.4260 -1.0065 270LEU CA67100 5.055 5.500 15.629 -0.1549 0.1819 -0.0236 270LEU HA67101 5.150 5.481 15.580 -0.1061 -0.5566 0.3506 270LEU CB67102 4.974 5.603 15.537 -0.0824 -0.0137 -0.0587 270LEU HB167103 4.876 5.619 15.585 0.2701 1.5508 0.1757 270LEU HB267104 4.944 5.567 15.436 -0.5068 1.3563 -0.4454 270LEU CG67105 5.034 5.744 15.522 -0.5221 0.1714 0.5341 270LEU HG67106 5.063 5.779 15.624 -1.2306 0.5517 0.6087 270LEU CD167107 5.167 5.743 15.442 0.7994 0.4670 0.7498 270LEU HD1167108 5.145 5.691 15.346 0.6711 0.5729 0.7227 270LEU HD1267109 5.254 5.692 15.490 0.1639 -1.2529 0.1629 270LEU HD1367110 5.203 5.842 15.407 0.8065 0.0483 -0.4824 270LEU CD267111 4.938 5.841 15.468 0.3113 -1.0130 0.2301 270LEU HD2167112 4.963 5.947 15.487 0.3177 -1.5308 3.6836 270LEU HD2267113 4.835 5.840 15.511 -0.7207 -2.0995 -2.0901 270LEU HD2367114 4.929 5.837 15.357 -0.9130 -1.7546 0.3326 270LEU C67115 5.092 5.560 15.760 -0.3079 -0.1504 0.7027 270LEU O67116 5.026 5.543 15.860 -0.1175 0.4723 0.2303 271GLY N67117 5.216 5.616 15.773 0.3197 0.0314 0.7697 271GLY HN67118 5.269 5.633 15.690 -1.4134 0.1277 -0.3806 271GLY CA67119 5.272 5.653 15.896 0.3353 -0.0464 0.0490 271GLY HA167120 5.325 5.566 15.934 2.0919 2.0319 2.7045 271GLY HA267121 5.191 5.684 15.961 -0.8112 -0.0769 -1.3201 271GLY C67122 5.369 5.771 15.884 -0.0117 0.2863 -1.0542 271GLY OT167123 5.435 5.784 15.774 0.0507 0.1064 -0.9040 271GLY OT267124 5.397 5.856 15.970 0.0206 0.3100 0.0399 21PRO N67125 6.808 9.511 14.898 0.3216 0.5527 -0.2167 21PRO HN167126 6.801 9.437 14.831 -0.9881 -0.5724 1.0936 21PRO HN267127 6.734 9.573 14.871 0.5058 1.3053 0.9214 21PRO CD67128 6.940 9.581 14.912 -0.0243 -0.4227 0.3350 21PRO HD167129 6.945 9.653 14.827 -0.7887 -1.2154 -0.4031 21PRO HD267130 7.021 9.507 14.895 0.2241 -0.1205 0.1891 21PRO CA67131 6.777 9.458 15.033 0.7160 -1.1756 -0.4623 21PRO HA67132 6.835 9.367 15.034 -0.2457 -1.8399 -1.6349 21PRO CB67133 6.815 9.578 15.120 0.5568 0.5516 0.1463 21PRO HB167134 6.834 9.548 15.225 0.8128 0.8082 0.1744 21PRO HB267135 6.729 9.647 15.110 0.4772 0.2196 -1.9103 21PRO CG67136 6.937 9.650 15.045 -0.3957 0.3511 0.0679 21PRO HG167137 6.908 9.757 15.047 0.4166 0.5753 0.4251 21PRO HG267138 7.029 9.632 15.105 -0.6309 -4.6317 -0.6421 21PRO C67139 6.633 9.427 15.029 -0.1513 0.4521 -0.9317 21PRO O67140 6.570 9.438 14.923 0.6625 -0.3160 0.2741 22ALA N67141 6.576 9.365 15.135 0.4994 0.4505 -0.6509 22ALA HN67142 6.637 9.350 15.212 2.5273 0.3601 -2.1935 22ALA CA67143 6.441 9.318 15.132 0.2686 -0.2514 0.3742 22ALA HA67144 6.433 9.252 15.046 -2.9917 0.1992 0.1883 22ALA CB67145 6.407 9.235 15.256 -0.0347 0.9619 -0.2824 22ALA HB167146 6.307 9.188 15.247 1.2297 -2.0696 0.2500 22ALA HB267147 6.424 9.288 15.352 0.2318 -0.6820 0.6153 22ALA HB367148 6.478 9.150 15.241 0.3733 1.6654 -2.9877 22ALA C67149 6.334 9.422 15.116 -0.5127 -0.3064 -0.5950 22ALA O67150 6.350 9.534 15.174 -0.2990 -0.1325 0.3138 23PRO N67151 6.226 9.406 15.045 -0.1943 -0.5462 0.4253 23PRO CD67152 6.198 9.297 14.953 -0.4229 0.0561 0.4903 23PRO HD167153 6.221 9.193 14.985 0.5095 0.0201 -0.2640 23PRO HD267154 6.245 9.318 14.855 0.9957 1.9327 1.5055 23PRO CA67155 6.102 9.483 15.076 -0.2773 -0.2014 0.2075 23PRO HA67156 6.139 9.584 15.075 3.9232 -1.5152 -1.1937 23PRO CB67157 5.998 9.441 14.965 0.6648 -0.3295 -0.2873 23PRO HB167158 6.011 9.499 14.871 1.2365 -1.7525 -1.1222 23PRO HB267159 5.893 9.449 15.000 1.3376 0.5298 1.7345 23PRO CG67160 6.047 9.295 14.938 0.4089 0.3868 0.2958 23PRO HG167161 5.999 9.243 15.024 -1.1649 2.0001 0.4579 23PRO HG267162 6.007 9.267 14.839 -1.0005 1.7292 0.4405 23PRO C67163 6.051 9.453 15.220 0.5972 0.3618 0.2043 23PRO O67164 6.088 9.361 15.291 -0.6753 -0.3895 -0.2072 24LEU N67165 5.965 9.544 15.272 -0.3757 -0.2525 0.3252 24LEU HN67166 5.946 9.625 15.216 -1.5947 0.3203 1.5049 24LEU CA67167 5.901 9.532 15.405 -0.3695 1.0799 0.1050 24LEU HA67168 5.967 9.474 15.468 -1.1401 -1.3996 -1.2210 24LEU CB67169 5.871 9.674 15.474 0.3827 -0.0104 0.1851 24LEU HB167170 5.850 9.648 15.580 0.5748 0.6085 0.3809 24LEU HB267171 5.780 9.730 15.444 1.6871 2.4715 0.6175 24LEU CG67172 5.983 9.778 15.471 0.3705 0.1858 -0.4690 24LEU HG67173 5.999 9.798 15.363 2.5823 -0.9508 -0.4048 24LEU CD167174 5.936 9.919 15.528 -0.3526 0.1485 -0.4161 24LEU HD1167175 5.931 9.920 15.639 1.9005 0.0065 -0.2675 24LEU HD1267176 5.838 9.960 15.496 -0.5839 -0.3311 -0.3242 24LEU HD1367177 6.010 9.998 15.503 -1.3674 0.4947 -2.4885 24LEU CD267178 6.111 9.717 15.537 0.1252 -0.4306 -0.1179 24LEU HD2167179 6.099 9.691 15.645 3.3847 -1.8488 0.0292 24LEU HD2267180 6.196 9.789 15.541 -0.0837 -0.2027 0.3442 24LEU HD2367181 6.138 9.623 15.484 2.8632 -0.7907 1.6492 24LEU C67182 5.776 9.443 15.406 0.4942 -0.3391 0.0836 24LEU O67183 5.719 9.409 15.512 0.5954 0.6011 -0.0482 25PHE N67184 5.734 9.403 15.286 0.7243 0.6041 0.1652 25PHE HN67185 5.791 9.436 15.212 -0.1042 0.6683 -0.4526 25PHE CA67186 5.623 9.313 15.257 -1.5735 -0.3136 -0.5031 25PHE HA67187 5.604 9.252 15.345 2.5326 0.6634 1.2918 25PHE CB67188 5.496 9.392 15.208 -0.4180 0.3363 -0.0323 25PHE HB167189 5.472 9.472 15.281 0.7874 1.9397 -1.3162 25PHE HB267190 5.405 9.327 15.207 -0.1101 -0.1030 0.2897 25PHE CG67191 5.506 9.464 15.074 -0.6643 0.7413 0.3107 25PHE CD167192 5.428 9.425 14.966 0.0773 0.4484 0.1723 25PHE HD167193 5.352 9.348 14.972 -0.2885 0.8577 0.7996 25PHE CE167194 5.458 9.479 14.836 0.1128 0.1357 -0.3467 25PHE HE167195 5.418 9.438 14.745 0.3369 -1.5746 0.2817 25PHE CZ67196 5.566 9.566 14.813 -0.2306 0.1397 -0.4894 25PHE HZ67197 5.598 9.601 14.716 0.6156 0.2279 -0.1822 25PHE CD267198 5.599 9.572 15.058 0.1378 0.0010 -0.5809 25PHE HD267199 5.663 9.587 15.143 -0.6196 -3.5646 0.7983 25PHE CE267200 5.629 9.622 14.933 0.2333 0.1481 0.5477 25PHE HE267201 5.706 9.694 14.915 1.2604 -1.4571 -2.1617 25PHE C67202 5.678 9.209 15.153 -0.3082 -0.0613 -0.1547 25PHE O67203 5.762 9.242 15.069 -0.5586 -0.3591 0.0670 26ASP N67204 5.629 9.088 15.154 -0.2651 -0.2088 0.0463 26ASP HN67205 5.571 9.053 15.227 1.0027 -0.5696 0.9008 26ASP CA67206 5.633 9.004 15.038 0.4933 0.0151 0.5047 26ASP HA67207 5.711 9.047 14.977 0.9389 2.0883 2.4214 26ASP CB67208 5.654 8.854 15.080 0.0093 0.4328 -0.2004 26ASP HB167209 5.560 8.810 15.119 -0.0278 -1.6354 -2.3996 26ASP HB267210 5.729 8.862 15.161 -1.4943 1.3701 1.1649 26ASP CG67211 5.701 8.759 14.975 -0.0315 0.0467 0.5203 26ASP OD167212 5.726 8.646 15.006 -0.3847 0.5933 -0.0397 26ASP OD267213 5.712 8.795 14.855 -0.0113 0.5622 0.3764 26ASP C67214 5.500 9.028 14.958 -0.4977 -0.3862 -0.2109 26ASP O67215 5.426 9.122 14.993 0.2348 0.5957 0.4929 27VAL N67216 5.480 8.947 14.852 -0.8078 0.0979 -0.2215 27VAL HN67217 5.558 8.887 14.836 -0.5994 0.4615 -0.5951 27VAL CA67218 5.361 8.933 14.775 -0.2820 0.0632 0.0301 27VAL HA67219 5.341 9.035 14.747 0.2409 0.1428 -0.0632 27VAL CB67220 5.397 8.852 14.647 -0.1770 -0.0861 -0.1240 27VAL HB67221 5.444 8.753 14.666 -0.7346 -0.2210 0.6123 27VAL CG167222 5.277 8.829 14.556 -0.1581 1.0793 0.4772 27VAL HG1167223 5.297 8.765 14.468 0.5983 0.4553 1.0843 27VAL HG1267224 5.244 8.924 14.509 -0.7537 0.0289 -1.3129 27VAL HG1367225 5.199 8.778 14.618 -0.1645 -0.0471 -0.4206 27VAL CG267226 5.492 8.941 14.562 0.0010 0.5519 -0.1241 27VAL HG2167227 5.447 9.043 14.560 -0.9775 0.1439 -2.5127 27VAL HG2267228 5.501 8.915 14.454 0.6991 2.5621 -0.6016 27VAL HG2367229 5.593 8.949 14.607 0.5951 0.2765 -1.3533 27VAL C67230 5.240 8.870 14.844 0.1937 -0.1882 0.0546 27VAL O67231 5.128 8.912 14.827 -0.5930 -0.6712 -0.1098 28GLY N67232 5.263 8.772 14.936 0.7326 -0.8943 0.2389 28GLY HN67233 5.358 8.744 14.951 1.0413 0.2523 0.5270 28GLY CA67234 5.154 8.699 15.007 0.1794 0.0341 0.0028 28GLY HA167235 5.192 8.606 15.047 -0.3189 -0.7411 -1.2774 28GLY HA267236 5.081 8.673 14.932 -0.6556 -1.2236 1.2011 28GLY C67237 5.084 8.772 15.122 -0.3961 -0.0409 0.4868 28GLY O67238 4.985 8.725 15.183 -0.1438 0.0253 -0.3105 29GLU N67239 5.126 8.893 15.154 0.0758 0.3705 -0.3445 29GLU HN67240 5.203 8.934 15.106 1.1674 -0.8460 0.3114 29GLU CA67241 5.060 8.982 15.248 0.1307 -0.5384 -0.0694 29GLU HA67242 4.995 8.941 15.323 -0.5400 2.5484 1.1677 29GLU CB67243 5.161 9.072 15.332 0.6897 0.5447 -0.2561 29GLU HB167244 5.097 9.145 15.387 -0.3830 -0.2303 -0.4345 29GLU HB267245 5.232 9.116 15.260 0.7983 -1.0076 -1.1544 29GLU CG67246 5.240 8.998 15.439 0.1206 0.9505 -0.6620 29GLU HG167247 5.190 8.938 15.517 -1.3535 -0.9938 -2.9713 29GLU HG267248 5.296 9.078 15.492 -2.3197 1.5961 1.1123 29GLU CD67249 5.350 8.913 15.384 0.3467 0.1243 0.2734 29GLU OE167250 5.460 8.967 15.355 0.6460 0.6222 0.5819 29GLU OE267251 5.321 8.792 15.361 -0.3836 0.5743 0.0388 29GLU C67252 4.957 9.077 15.176 -0.7840 0.2615 0.7200 29GLU O67253 4.868 9.134 15.243 -0.1667 -0.1340 0.4741 30LEU N67254 4.964 9.083 15.045 0.2461 -0.0880 0.7343 30LEU HN67255 5.041 9.037 15.000 -0.4508 -0.3372 -0.2314 30LEU CA67256 4.865 9.148 14.964 -0.9194 0.4924 -0.2918 30LEU HA67257 4.833 9.245 15.001 2.0206 0.9604 1.2972 30LEU CB67258 4.912 9.162 14.818 0.7211 0.3279 -0.4929 30LEU HB167259 4.839 9.208 14.748 -0.8398 -1.5858 -0.2201 30LEU HB267260 4.934 9.058 14.784 -2.3548 -1.9159 3.5176 30LEU CG67261 5.042 9.238 14.800 -0.3782 -0.1900 -0.2341 30LEU HG67262 5.121 9.190 14.862 -2.0158 2.5882 4.5305 30LEU CD167263 5.090 9.245 14.648 0.5525 -0.3209 -0.2805 30LEU HD1167264 5.126 9.143 14.622 0.6866 -0.4860 0.5188 30LEU HD1267265 5.168 9.322 14.628 1.1592 -0.9492 -0.3947 30LEU HD1367266 5.005 9.273 14.583 -0.0218 1.1209 1.0388 30LEU CD267267 5.015 9.387 14.844 0.3012 1.0744 -0.7755 30LEU HD2167268 4.910 9.411 14.816 -0.6088 -0.8405 0.7058 30LEU HD2267269 5.089 9.460 14.806 0.4012 1.1579 -0.4263 30LEU HD2367270 5.039 9.382 14.953 2.9934 1.7466 -1.2664 30LEU C67271 4.742 9.055 14.960 -0.0805 0.3677 0.5495 30LEU O67272 4.631 9.107 14.955 -0.3376 0.1981 0.0449 31LYS N67273 4.768 8.925 14.970 -0.3860 0.3472 -0.2481 31LYS HN67274 4.867 8.911 14.979 -0.2752 -0.0594 -1.7734 31LYS CA67275 4.673 8.815 14.983 -0.5519 0.1873 0.0622 31LYS HA67276 4.591 8.818 14.912 0.0023 -0.9401 -0.6611 31LYS CB67277 4.740 8.677 14.953 0.0437 0.3267 -0.2425 31LYS HB167278 4.668 8.593 14.953 1.3894 -0.9538 -2.7262 31LYS HB267279 4.817 8.654 15.030 0.7931 1.2705 -0.6886 31LYS CG67280 4.812 8.676 14.814 0.4020 -0.3576 -0.0727 31LYS HG167281 4.852 8.574 14.797 1.8239 0.0138 0.8318 31LYS HG267282 4.900 8.745 14.814 -0.4990 0.9857 3.4197 31LYS CD67283 4.713 8.715 14.694 0.4326 -0.1006 -0.8616 31LYS HD167284 4.686 8.822 14.699 -0.8607 -0.4778 1.9621 31LYS HD267285 4.621 8.661 14.723 -0.7402 2.7772 1.1397 31LYS CE67286 4.774 8.685 14.553 -0.6687 0.4063 -0.5024 31LYS HE167287 4.857 8.754 14.528 -2.0764 2.5221 0.3639 31LYS HE267288 4.696 8.689 14.475 -0.6255 -0.2279 -0.5847 31LYS NZ67289 4.824 8.544 14.551 0.3604 0.3865 -0.4566 31LYS HZ167290 4.824 8.509 14.453 -0.5008 -0.4367 -0.1832 31LYS HZ267291 4.762 8.471 14.594 -0.2346 -0.0137 -1.9390 31LYS HZ367292 4.922 8.530 14.583 0.6305 -1.3035 -1.8664 31LYS C67293 4.618 8.813 15.123 0.9971 -0.5128 0.3024 31LYS O67294 4.634 8.719 15.197 -0.2496 0.2350 0.6426 32LEU N67295 4.539 8.915 15.154 -0.3344 0.6229 0.2597 32LEU HN67296 4.517 8.982 15.083 -1.1488 -1.4688 -1.5830 32LEU CA67297 4.460 8.918 15.274 -0.8960 0.9005 -0.3875 32LEU HA67298 4.524 8.929 15.360 -0.4438 -2.1747 -0.2083 32LEU CB67299 4.375 9.042 15.262 -0.0319 -0.2553 0.2939 32LEU HB167300 4.290 9.037 15.334 -0.5133 1.5881 -0.0798 32LEU HB267301 4.328 9.039 15.161 -2.2532 -2.8740 1.2618 32LEU CG67302 4.438 9.176 15.282 0.3147 0.2823 -0.2946 32LEU HG67303 4.531 9.178 15.220 0.8314 -1.1836 0.3847 32LEU CD167304 4.357 9.291 15.233 -0.7175 0.5375 -0.0960 32LEU HD1167305 4.330 9.276 15.126 1.4977 -1.3627 -0.4854 32LEU HD1267306 4.421 9.380 15.250 -0.9038 0.4968 0.8703 32LEU HD1367307 4.266 9.301 15.295 -1.2732 0.8815 -0.9541 32LEU CD267308 4.471 9.200 15.436 0.8561 0.4520 0.3629 32LEU HD2167309 4.393 9.161 15.506 1.2720 -2.8125 -0.8160 32LEU HD2267310 4.473 9.310 15.445 1.9292 0.8687 -3.2376 32LEU HD2367311 4.572 9.162 15.462 0.7209 0.9893 1.7591 32LEU C67312 4.381 8.801 15.315 -0.0418 0.1787 0.1105 32LEU O67313 4.373 8.766 15.435 -0.2349 0.7553 -0.1206 33TRP N67314 4.313 8.737 15.220 -0.1885 -0.1226 0.4589 33TRP HN67315 4.312 8.766 15.125 1.6490 2.2188 1.0688 33TRP CA67316 4.221 8.622 15.255 0.3976 0.8863 0.3046 33TRP HA67317 4.155 8.659 15.331 -0.3992 -0.0532 0.0930 33TRP CB67318 4.143 8.581 15.127 0.5288 -0.7552 -0.6815 33TRP HB167319 4.203 8.558 15.037 0.7446 1.6284 -1.1958 33TRP HB267320 4.084 8.667 15.090 0.5271 -0.3747 0.1910 33TRP CG67321 4.045 8.472 15.158 -0.7538 0.7873 -0.5555 33TRP CD167322 3.914 8.498 15.192 -0.3985 -0.2853 0.1719 33TRP HD167323 3.879 8.598 15.210 1.8464 0.5677 0.1683 33TRP NE167324 3.855 8.382 15.224 0.1676 0.0856 -0.5698 33TRP HE167325 3.760 8.361 15.232 0.0155 1.0656 0.4166 33TRP CE267326 3.945 8.278 15.202 0.5654 0.1793 -0.5265 33TRP CD267327 4.063 8.334 15.151 0.0778 0.9115 -0.4299 33TRP CE367328 4.165 8.248 15.109 0.5343 0.6913 -0.3987 33TRP HE367329 4.254 8.294 15.071 -0.0020 2.2867 0.1871 33TRP CZ367330 4.147 8.112 15.123 0.0371 0.1330 -0.0641 33TRP HZ367331 4.228 8.049 15.089 0.4690 1.1714 -1.0259 33TRP CZ267332 3.932 8.144 15.221 0.1382 0.3200 0.0102 33TRP HZ267333 3.843 8.097 15.261 -0.8535 -0.3215 -2.7404 33TRP CH267334 4.035 8.061 15.181 0.3271 0.3761 0.2199 33TRP HH267335 4.036 7.956 15.206 -0.0158 0.0394 -1.1367 33TRP C67336 4.298 8.502 15.317 0.3425 -0.4643 0.4748 33TRP O67337 4.250 8.444 15.408 -0.2702 0.4845 -0.7771 34SER N67338 4.417 8.467 15.259 0.6677 -0.3941 -0.5585 34SER HN67339 4.446 8.516 15.178 -0.7450 -0.0932 -0.9093 34SER CA67340 4.499 8.363 15.322 0.0537 0.2236 -0.3674 34SER HA67341 4.430 8.303 15.379 0.3712 1.6541 1.6250 34SER CB67342 4.575 8.278 15.223 -0.2112 -0.3542 0.0969 34SER HB167343 4.655 8.340 15.178 -0.4910 -0.8596 -1.1610 34SER HB267344 4.507 8.245 15.141 0.7924 -1.6875 -0.2219 34SER OG67345 4.641 8.168 15.286 -0.0452 0.0570 0.4492 34SER HG167346 4.716 8.139 15.233 -0.2732 0.9941 -0.4063 34SER C67347 4.586 8.424 15.432 -0.8822 0.9748 -0.3161 34SER O67348 4.606 8.360 15.541 0.0561 0.2546 0.4164 35PHE N67349 4.632 8.551 15.421 -0.3340 0.3182 -0.0359 35PHE HN67350 4.623 8.605 15.338 -0.1348 2.2259 1.1202 35PHE CA67351 4.706 8.623 15.529 0.0379 0.7595 -0.1583 35PHE HA67352 4.786 8.552 15.548 -1.6638 -1.1189 0.2873 35PHE CB67353 4.765 8.756 15.479 0.8394 0.1514 -0.1608 35PHE HB167354 4.677 8.811 15.441 0.0179 -1.2327 -0.3378 35PHE HB267355 4.840 8.757 15.397 -0.5485 1.2306 -1.4686 35PHE CG67356 4.821 8.848 15.576 -0.4675 0.6196 -0.3201 35PHE CD167357 4.893 8.808 15.691 -0.1807 0.0697 -0.0268 35PHE HD167358 4.892 8.704 15.719 -0.7754 0.3200 0.9189 35PHE CE167359 4.969 8.894 15.766 -0.3247 0.6593 0.4518 35PHE HE167360 5.016 8.853 15.853 1.0062 0.9698 -0.0959 35PHE CZ67361 4.975 9.029 15.726 0.1956 0.4069 -0.1946 35PHE HZ67362 5.037 9.097 15.782 2.2529 -1.1740 -0.4103 35PHE CD267363 4.827 8.985 15.545 -0.4419 -0.0457 -0.3683 35PHE HD267364 4.766 9.005 15.458 1.1990 2.3080 -1.0682 35PHE CE267365 4.910 9.074 15.615 0.2395 -0.7748 -0.2300 35PHE HE267366 4.925 9.172 15.571 0.5038 -0.6005 0.2346 35PHE C67367 4.627 8.631 15.659 -0.3969 -0.8253 0.7513 35PHE O67368 4.678 8.593 15.765 -0.1254 -0.5327 -0.2562 36PHE N67369 4.497 8.664 15.663 -0.1436 0.2114 0.3513 36PHE HN67370 4.459 8.692 15.575 0.1879 -0.6717 -0.0786 36PHE CA67371 4.409 8.687 15.778 -0.4423 0.0911 -0.9193 36PHE HA67372 4.468 8.744 15.848 -0.8642 -2.3232 1.5910 36PHE CB67373 4.280 8.752 15.726 0.2945 1.0591 0.1899 36PHE HB167374 4.234 8.691 15.645 1.8813 -0.0600 0.0928 36PHE HB267375 4.311 8.838 15.664 -0.3894 0.0077 -1.7038 36PHE CG67376 4.171 8.796 15.823 0.2613 -0.0028 -0.3991 36PHE CD167377 4.199 8.812 15.961 0.7767 -0.7614 0.5997 36PHE HD167378 4.301 8.798 15.996 1.1561 0.6748 0.1077 36PHE CE167379 4.097 8.830 16.055 -0.0183 0.3097 -1.0504 36PHE HE167380 4.125 8.836 16.159 1.1012 1.7700 -1.4011 36PHE CZ67381 3.958 8.841 16.017 -0.1791 0.4839 0.1965 36PHE HZ67382 3.884 8.834 16.095 0.3923 2.4490 1.0035 36PHE CD267383 4.038 8.824 15.781 0.4837 -0.5178 0.8194 36PHE HD267384 4.003 8.813 15.679 -0.2250 0.1858 0.9730 36PHE CE267385 3.930 8.841 15.876 -0.2564 0.3864 0.0746 36PHE HE267386 3.827 8.845 15.844 -0.1368 0.2252 -0.3209 36PHE C67387 4.378 8.552 15.845 0.7163 -0.1359 0.2737 36PHE O67388 4.362 8.542 15.966 -0.0862 0.4919 0.0374 37ARG N67389 4.366 8.445 15.768 0.2766 -0.1744 0.4982 37ARG HN67390 4.368 8.461 15.670 0.2961 -2.0105 0.1514 37ARG CA67391 4.358 8.305 15.812 0.1557 0.7149 0.3401 37ARG HA67392 4.282 8.297 15.889 -0.1464 -0.3711 -0.0480 37ARG CB67393 4.319 8.212 15.695 0.5424 -0.0085 -0.2595 37ARG HB167394 4.331 8.111 15.739 2.9819 0.2959 -0.1262 37ARG HB267395 4.381 8.232 15.605 0.0513 -0.9146 -0.8139 37ARG CG67396 4.170 8.243 15.677 -0.2125 -0.2071 0.4499 37ARG HG167397 4.158 8.353 15.667 1.6346 -0.1768 -2.4259 37ARG HG267398 4.119 8.218 15.773 -1.1844 -1.6930 -0.4098 37ARG CD67399 4.105 8.184 15.553 0.3270 0.7229 -0.0404 37ARG HD167400 4.116 8.073 15.558 -2.7265 0.3058 -0.8066 37ARG HD267401 4.148 8.219 15.457 -1.8936 -1.1469 -1.8308 37ARG NE67402 3.964 8.226 15.563 0.3116 0.0951 0.0496 37ARG HE67403 3.899 8.166 15.610 -1.7940 2.6673 0.6978 37ARG CZ67404 3.916 8.350 15.542 0.9345 0.0412 -0.7849 37ARG NH167405 3.799 8.379 15.581 0.7259 0.1051 0.0183 37ARG HH1167406 3.750 8.306 15.627 -1.0596 2.1798 1.6294 37ARG HH1267407 3.781 8.474 15.608 0.7266 0.2719 -0.5559 37ARG NH267408 3.993 8.453 15.504 0.2627 -0.2787 -0.7289 37ARG HH2167409 4.087 8.442 15.472 0.3607 0.6289 -0.7674 37ARG HH2267410 3.957 8.546 15.506 1.1104 0.0976 2.5639 37ARG C67411 4.490 8.253 15.874 0.7528 -1.0749 -0.3138 37ARG O67412 4.487 8.176 15.972 -0.4781 -0.1254 0.1048 38ALA N67413 4.609 8.298 15.826 0.0411 -0.1948 0.0578 38ALA HN67414 4.604 8.362 15.749 2.2715 1.6919 1.3528 38ALA CA67415 4.736 8.264 15.892 -0.0780 0.0483 -0.3059 38ALA HA67416 4.736 8.158 15.916 2.4766 0.1007 0.2175 38ALA CB67417 4.855 8.287 15.796 0.2658 -0.3926 -0.1359 38ALA HB167418 4.848 8.392 15.762 0.1027 -0.6149 -0.7948 38ALA HB267419 4.845 8.220 15.708 -1.7431 -2.2941 1.4024 38ALA HB367420 4.950 8.274 15.853 0.1370 0.7996 0.3886 38ALA C67421 4.752 8.324 16.031 0.1843 -0.3907 -0.9830 38ALA O67422 4.802 8.265 16.128 0.3903 0.0660 -0.0850 39LEU N67423 4.710 8.451 16.043 -1.3543 0.5523 -0.1163 39LEU HN67424 4.685 8.506 15.964 2.2777 1.6641 -0.6938 39LEU CA67425 4.699 8.510 16.178 -0.2742 -0.2712 0.1582 39LEU HA67426 4.797 8.501 16.223 0.6210 0.8467 -1.4317 39LEU CB67427 4.665 8.664 16.163 0.0631 0.7856 0.6851 39LEU HB167428 4.642 8.708 16.262 -3.3693 -1.0737 0.8620 39LEU HB267429 4.571 8.683 16.106 -1.3237 1.5385 3.1086 39LEU CG67430 4.769 8.746 16.084 0.3611 0.4379 0.3063 39LEU HG67431 4.776 8.702 15.982 -1.0142 0.4219 0.1943 39LEU CD167432 4.720 8.892 16.078 0.3650 0.5453 0.3802 39LEU HD1167433 4.802 8.948 16.027 1.0888 -0.4115 0.4457 39LEU HD1267434 4.715 8.944 16.176 -0.7610 3.4235 -1.0900 39LEU HD1367435 4.635 8.891 16.008 1.2534 0.8859 -0.7278 39LEU CD267436 4.907 8.742 16.147 -0.0597 -0.3871 0.3093 39LEU HD2167437 4.947 8.640 16.133 -0.0305 -0.5766 1.6064 39LEU HD2267438 4.912 8.762 16.256 -0.6295 1.3471 0.0547 39LEU HD2367439 4.965 8.822 16.096 -1.0021 0.2874 0.2580 39LEU C67440 4.602 8.452 16.278 0.3319 0.4624 0.3402 39LEU O67441 4.631 8.433 16.397 -0.7907 -0.5286 0.3063 40ILE N67442 4.481 8.417 16.228 -0.3015 -0.0647 -0.4101 40ILE HN67443 4.452 8.427 16.133 -1.7735 -2.0304 -0.2372 40ILE CA67444 4.382 8.339 16.309 0.2788 0.2453 0.3396 40ILE HA67445 4.358 8.387 16.403 -1.4571 -0.0014 0.0462 40ILE CB67446 4.252 8.324 16.232 0.1289 -0.0615 0.0400 40ILE HB67447 4.284 8.292 16.131 0.6719 -1.6383 0.6851 40ILE CG267448 4.155 8.214 16.290 -0.0288 0.0033 0.1624 40ILE HG2167449 4.121 8.240 16.392 0.3042 -0.2656 0.3419 40ILE HG2267450 4.199 8.112 16.302 -3.0416 -1.5217 -0.7171 40ILE HG2367451 4.071 8.204 16.217 -1.9192 1.0242 2.0790 40ILE CG167452 4.173 8.457 16.218 0.5549 0.2693 -0.0173 40ILE HG1167453 4.246 8.540 16.203 0.0623 0.7860 0.4390 40ILE HG1267454 4.119 8.471 16.314 3.0130 -0.4324 1.5630 40ILE CD67455 4.069 8.455 16.107 -0.7835 0.7446 0.0582 40ILE HD167456 4.106 8.453 16.003 -4.0266 -0.1796 -1.1936 40ILE HD267457 4.010 8.549 16.110 -1.7548 0.2833 -2.2430 40ILE HD367458 3.997 8.372 16.119 -0.4966 0.6076 0.9556 40ILE C67459 4.437 8.206 16.351 -0.8193 -0.3063 -0.2897 40ILE O67460 4.417 8.165 16.466 0.2430 -0.8399 0.2888 41ALA N67461 4.508 8.134 16.255 -0.1206 -0.0826 -0.0637 41ALA HN67462 4.496 8.153 16.157 -1.8261 0.9476 0.3057 41ALA CA67463 4.559 8.004 16.293 -0.6412 -0.7724 -0.5076 41ALA HA67464 4.483 7.939 16.331 0.2686 -1.9684 -0.6869 41ALA CB67465 4.608 7.921 16.176 -0.2062 -0.1187 -0.1514 41ALA HB167466 4.634 7.818 16.209 -1.1939 -0.8173 -1.4858 41ALA HB267467 4.697 7.961 16.123 -0.1444 -3.4709 -2.9899 41ALA HB367468 4.529 7.904 16.101 -1.4507 -0.3910 1.1794 41ALA C67469 4.669 8.017 16.403 -0.2895 -0.2746 0.4260 41ALA O67470 4.668 7.947 16.500 0.4820 0.1542 0.3089 42GLU N67471 4.766 8.115 16.387 0.7302 0.4541 0.1184 42GLU HN67472 4.769 8.164 16.301 2.3098 1.2845 0.6011 42GLU CA67473 4.867 8.148 16.485 -0.5596 -0.2878 -1.1345 42GLU HA67474 4.935 8.067 16.502 0.2512 0.7200 0.7290 42GLU CB67475 4.959 8.262 16.436 -0.0191 -0.8135 -0.2329 42GLU HB167476 5.007 8.317 16.520 0.4200 -1.9191 0.2530 42GLU HB267477 4.895 8.331 16.377 0.0638 -1.1640 -0.7355 42GLU CG67478 5.059 8.220 16.321 1.0905 -0.7508 -0.2807 42GLU HG167479 5.101 8.318 16.289 1.7987 -0.4747 1.4004 42GLU HG267480 5.015 8.167 16.234 2.4113 0.0659 -1.4951 42GLU CD67481 5.167 8.133 16.371 -0.4790 -1.2103 0.4389 42GLU OE167482 5.238 8.171 16.467 0.1208 0.0199 0.0365 42GLU OE267483 5.204 8.040 16.297 -0.4104 0.0369 0.8985 42GLU C67484 4.810 8.194 16.620 -0.0580 0.2545 -0.0197 42GLU O67485 4.848 8.143 16.723 -0.6341 0.1169 0.1888 43PHE N67486 4.700 8.279 16.628 -0.4384 -0.1126 -0.2078 43PHE HN67487 4.661 8.326 16.550 -0.2049 -0.0834 -0.3075 43PHE CA67488 4.617 8.308 16.751 -0.3038 -0.4973 0.0193 43PHE HA67489 4.688 8.350 16.820 0.3325 -2.1504 0.4049 43PHE CB67490 4.515 8.417 16.700 -0.3042 0.0737 -0.0628 43PHE HB167491 4.483 8.388 16.597 1.6147 1.0199 -0.9901 43PHE HB267492 4.571 8.511 16.678 -1.6501 0.3326 -2.8911 43PHE CG67493 4.389 8.430 16.795 0.0130 1.2582 0.1005 43PHE CD167494 4.406 8.501 16.912 0.2714 0.0707 -0.6308 43PHE HD167495 4.502 8.541 16.942 0.2722 1.3051 -2.1638 43PHE CE167496 4.292 8.541 16.993 -0.1665 -0.1120 -0.3595 43PHE HE167497 4.307 8.604 17.079 1.5234 0.8172 -1.2910 43PHE CZ67498 4.166 8.499 16.962 0.3307 0.2874 -0.0611 43PHE HZ67499 4.092 8.515 17.040 0.3205 -1.4886 0.3348 43PHE CD267500 4.257 8.396 16.765 0.4314 0.1048 0.3557 43PHE HD267501 4.236 8.333 16.679 -1.8222 1.3335 -0.0962 43PHE CE267502 4.145 8.423 16.846 0.0464 0.5516 -0.4503 43PHE HE267503 4.044 8.384 16.834 -0.5041 1.8670 -0.3214 43PHE C67504 4.541 8.181 16.815 0.3836 -0.5513 -0.7049 43PHE O67505 4.560 8.157 16.930 -0.6526 -0.0273 -0.0937 44ILE N67506 4.476 8.099 16.735 -0.3596 0.6162 -0.0549 44ILE HN67507 4.466 8.118 16.638 -1.2835 -1.2000 -0.3719 44ILE CA67508 4.407 7.977 16.782 -0.1647 0.9565 0.4473 44ILE HA67509 4.346 8.000 16.868 -1.1329 -0.6492 0.2318 44ILE CB67510 4.311 7.913 16.681 0.6487 -0.1469 0.5202 44ILE HB67511 4.369 7.919 16.586 0.7093 1.8964 0.6514 44ILE CG267512 4.274 7.764 16.703 -0.6602 -0.6279 0.3398 44ILE HG2167513 4.219 7.716 16.619 0.7740 -2.6416 0.4741 44ILE HG2267514 4.216 7.748 16.797 0.1324 -1.5175 0.6957 44ILE HG2367515 4.365 7.700 16.704 1.1370 1.7535 -1.2668 44ILE CG167516 4.185 8.001 16.661 -0.0241 -0.2475 -0.3966 44ILE HG1167517 4.119 7.959 16.583 1.4397 0.0638 -1.8501 44ILE HG1267518 4.218 8.101 16.625 -0.4476 0.3517 0.8183 44ILE CD67519 4.098 8.042 16.781 -0.9942 -0.0334 -0.2799 44ILE HD167520 4.009 8.101 16.752 -0.7263 0.8022 0.5686 44ILE HD267521 4.147 8.111 16.853 0.8044 -0.7180 -0.7980 44ILE HD367522 4.065 7.953 16.840 -1.0282 -0.3305 -0.7427 44ILE C67523 4.515 7.869 16.827 0.4894 0.2853 -0.6357 44ILE O67524 4.500 7.829 16.938 0.1223 0.4817 0.3869 45ALA N67525 4.620 7.838 16.747 -0.0932 -0.1699 -1.1511 45ALA HN67526 4.628 7.880 16.657 2.2598 -2.8047 -2.3521 45ALA CA67527 4.731 7.753 16.783 -0.0854 -0.7054 -0.4300 45ALA HA67528 4.690 7.654 16.799 -0.7636 -0.2860 0.5212 45ALA CB67529 4.830 7.743 16.667 0.0750 -0.2160 -0.2706 45ALA HB167530 4.878 7.843 16.657 0.9058 -0.5891 -0.1007 45ALA HB267531 4.783 7.731 16.568 1.3504 -0.2601 -0.8899 45ALA HB367532 4.908 7.666 16.686 1.9011 0.9151 -2.6404 45ALA C67533 4.801 7.801 16.910 -0.2900 -0.1166 0.2507 45ALA O67534 4.825 7.727 17.007 -0.1243 -0.7460 0.2226 46THR N67535 4.837 7.930 16.919 -0.0635 0.7653 -0.7874 46THR HN67536 4.829 7.990 16.839 0.8765 1.8554 -0.1148 46THR CA67537 4.903 7.987 17.036 0.2724 -0.5863 0.1327 46THR HA67538 4.986 7.919 17.053 -0.0674 -2.0772 -3.3177 46THR CB67539 4.966 8.127 17.016 0.2411 0.0033 0.2257 46THR HB67540 4.894 8.212 17.012 -0.9398 -0.9889 -0.6471 46THR OG167541 5.042 8.131 16.897 -0.2234 0.2788 -0.0194 46THR HG167542 4.978 8.132 16.825 -0.6154 0.1819 0.3258 46THR CG267543 5.057 8.158 17.132 0.1510 0.6699 -0.1080 46THR HG2167544 5.124 8.239 17.094 0.0132 0.4202 -0.8854 46THR HG2267545 5.120 8.078 17.177 1.0561 2.3093 1.7126 46THR HG2367546 4.995 8.204 17.212 1.5301 0.1808 1.3054 46THR C67547 4.814 7.977 17.157 -0.3875 -0.5026 -0.1166 46THR O67548 4.857 7.945 17.268 -0.2928 0.0030 0.0921 47LEU N67549 4.684 8.005 17.140 -0.0245 -0.0984 0.3189 47LEU HN67550 4.646 8.039 17.055 0.6561 1.0943 0.4692 47LEU CA67551 4.583 7.988 17.237 0.5549 0.0678 -0.1240 47LEU HA67552 4.601 8.056 17.319 0.3885 0.5004 -0.4416 47LEU CB67553 4.440 8.040 17.191 0.0435 0.1441 0.2107 47LEU HB167554 4.419 7.985 17.097 -1.2790 -0.1730 0.6691 47LEU HB267555 4.449 8.141 17.146 1.5463 -0.7409 -1.5471 47LEU CG67556 4.310 8.021 17.276 0.1911 -0.0060 0.4499 47LEU HG67557 4.328 8.056 17.380 0.5797 -1.9797 1.0985 47LEU CD167558 4.198 8.117 17.225 -0.0281 -0.0213 0.3188 47LEU HD1167559 4.178 8.107 17.116 -0.9593 1.2970 0.3478 47LEU HD1267560 4.232 8.223 17.231 1.4883 -0.2909 -2.2073 47LEU HD1367561 4.103 8.091 17.275 0.1521 -1.2082 0.0835 47LEU CD267562 4.250 7.881 17.265 -0.0181 1.2464 -0.0960 47LEU HD2167563 4.239 7.851 17.159 0.1572 -0.8095 0.4258 47LEU HD2267564 4.150 7.870 17.311 -0.2221 2.6089 -0.1676 47LEU HD2367565 4.316 7.803 17.310 -1.8826 -0.6487 -0.4791 47LEU C67566 4.574 7.852 17.295 -0.3431 0.4239 -0.1647 47LEU O67567 4.571 7.835 17.419 0.6494 -0.1825 -0.2925 48LEU N67568 4.575 7.750 17.210 0.2279 -0.4205 0.1608 48LEU HN67569 4.563 7.763 17.111 -0.2387 -1.1320 0.1100 48LEU CA67570 4.566 7.613 17.247 -0.2228 0.6566 1.1782 48LEU HA67571 4.485 7.607 17.318 -0.9896 -1.7001 0.1998 48LEU CB67572 4.534 7.523 17.122 -0.8552 0.5972 -0.0903 48LEU HB167573 4.528 7.417 17.155 -0.5904 0.5692 -0.1256 48LEU HB267574 4.615 7.537 17.047 0.0579 -0.4890 0.6643 48LEU CG67575 4.396 7.547 17.058 -0.0748 0.3711 0.6336 48LEU HG67576 4.390 7.655 17.035 1.0464 0.3342 0.0984 48LEU CD167577 4.391 7.469 16.916 0.0680 -0.2316 -0.4722 48LEU HD1167578 4.475 7.505 16.851 1.3936 -0.6521 0.9412 48LEU HD1267579 4.291 7.486 16.872 -0.3925 -0.4399 0.4744 48LEU HD1367580 4.400 7.360 16.933 0.2633 -0.2586 -0.7338 48LEU CD267581 4.281 7.503 17.147 -0.5463 0.6011 0.2791 48LEU HD2167582 4.297 7.395 17.163 -1.0043 0.1267 -2.0943 48LEU HD2267583 4.181 7.521 17.103 -1.0349 -0.9200 0.7039 48LEU HD2367584 4.279 7.555 17.245 0.9605 -1.7216 1.6332 48LEU C67585 4.687 7.564 17.320 -0.2136 -0.3083 -0.1336 48LEU O67586 4.671 7.502 17.426 0.5397 -0.0349 -0.3937 49PHE N67587 4.807 7.600 17.261 -0.7051 -0.0030 -0.8076 49PHE HN67588 4.801 7.658 17.180 -3.2658 1.9991 0.6768 49PHE CA67589 4.941 7.576 17.319 -0.0008 0.6119 -0.3221 49PHE HA67590 4.942 7.471 17.342 1.5902 0.6791 -0.0100 49PHE CB67591 5.050 7.651 17.234 -0.0295 0.0201 0.0092 49PHE HB167592 5.025 7.759 17.233 -0.2214 -0.0220 0.2076 49PHE HB267593 5.071 7.615 17.131 2.2103 0.9807 0.0835 49PHE CG67594 5.190 7.637 17.291 -0.2463 -0.4048 0.8947 49PHE CD167595 5.242 7.514 17.324 0.1105 -0.2429 -0.1547 49PHE HD167596 5.179 7.428 17.307 -3.2690 2.0336 -0.0607 49PHE CE167597 5.368 7.512 17.381 -0.4719 -0.9158 0.0274 49PHE HE167598 5.420 7.421 17.410 1.1104 -0.3248 -0.8028 49PHE CZ67599 5.440 7.630 17.410 0.2965 -0.5042 -0.0253 49PHE HZ67600 5.537 7.633 17.455 -0.0571 -0.4599 0.7466 49PHE CD267601 5.266 7.757 17.302 0.4054 -0.6540 1.0754 49PHE HD267602 5.218 7.848 17.269 -0.3176 -1.3194 0.2216 49PHE CE267603 5.385 7.753 17.375 0.4163 0.1847 0.7215 49PHE HE267604 5.436 7.841 17.410 -0.3840 0.0358 2.3323 49PHE C67605 4.944 7.623 17.460 -0.3760 -0.5239 0.1924 49PHE O67606 4.963 7.540 17.549 0.3290 -0.0464 -0.2784 50LEU N67607 4.909 7.753 17.489 0.1553 0.0645 0.0645 50LEU HN67608 4.883 7.812 17.413 -1.8421 0.4584 0.9971 50LEU CA67609 4.910 7.812 17.619 -0.2008 -0.3236 -0.2983 50LEU HA67610 5.007 7.784 17.658 0.4322 1.0404 -0.8260 50LEU CB67611 4.899 7.967 17.622 0.8089 0.1042 -0.8541 50LEU HB167612 4.830 7.994 17.705 -0.2002 -2.1801 -0.8781 50LEU HB267613 4.839 7.998 17.534 0.1195 -1.5665 -1.0110 50LEU CG67614 5.022 8.048 17.632 0.3858 0.6621 -0.1509 50LEU HG67615 4.987 8.151 17.655 -3.3991 -0.2884 -0.8406 50LEU CD167616 5.123 7.994 17.742 0.5141 0.2187 0.2168 50LEU HD1167617 5.075 7.974 17.840 2.2577 -3.3624 0.5118 50LEU HD1267618 5.197 8.075 17.762 1.7971 -0.4290 -1.6062 50LEU HD1367619 5.185 7.909 17.704 -1.0135 -1.1831 0.7572 50LEU CD267620 5.104 8.050 17.506 -0.0094 0.0547 0.2290 50LEU HD2167621 5.041 8.076 17.418 -0.4977 0.4500 0.6893 50LEU HD2267622 5.140 7.946 17.493 -2.4103 -0.6840 -0.9609 50LEU HD2367623 5.182 8.129 17.512 0.3725 -0.2530 -0.5586 50LEU C67624 4.823 7.751 17.729 0.1201 -0.1361 -0.1543 50LEU O67625 4.858 7.727 17.845 0.1304 -0.9663 -0.0123 51TYR N67626 4.694 7.724 17.693 -0.2504 -0.2937 0.6820 51TYR HN67627 4.663 7.744 17.600 0.1371 -0.6508 0.4714 51TYR CA67628 4.600 7.660 17.776 -0.3493 0.3688 0.1843 51TYR HA67629 4.594 7.725 17.862 -0.3638 2.7770 -1.5303 51TYR CB67630 4.468 7.661 17.703 0.5406 -0.5280 -0.0390 51TYR HB167631 4.482 7.622 17.601 1.8356 -3.7915 1.2631 51TYR HB267632 4.425 7.763 17.689 1.9253 -0.0025 -0.5602 51TYR CG67633 4.367 7.575 17.770 -0.2745 0.8384 -0.2158 51TYR CD167634 4.323 7.599 17.904 0.2009 0.3318 -0.5136 51TYR HD167635 4.350 7.687 17.961 0.6793 0.7979 -1.4396 51TYR CE167636 4.235 7.512 17.972 -0.2771 0.3813 0.3532 51TYR HE167637 4.201 7.538 18.071 -2.0537 -1.8690 0.4219 51TYR CZ67638 4.194 7.391 17.910 -0.9294 -0.3941 -0.1773 51TYR OH67639 4.104 7.321 17.986 -0.2404 -0.2147 -0.1350 51TYR HH67640 4.064 7.258 17.925 0.2560 -0.3481 -0.3325 51TYR CD267641 4.325 7.454 17.708 -0.6125 0.3803 0.2657 51TYR HD267642 4.360 7.436 17.607 0.8013 -0.3855 0.8516 51TYR CE267643 4.243 7.363 17.784 0.3214 -0.4742 0.3242 51TYR HE267644 4.214 7.270 17.736 0.0532 0.8449 -2.2087 51TYR C67645 4.650 7.514 17.815 0.4536 -0.5173 0.1203 51TYR O67646 4.650 7.479 17.932 -0.2715 0.2896 0.3789 52VAL N67647 4.696 7.429 17.718 0.2092 -0.5299 -0.1434 52VAL HN67648 4.705 7.459 17.623 -2.2621 1.5628 0.1634 52VAL CA67649 4.741 7.296 17.760 -0.4742 -0.0554 -0.7406 52VAL HA67650 4.657 7.242 17.801 0.4572 -0.6565 0.4093 52VAL CB67651 4.781 7.208 17.639 0.1427 -0.4005 0.2261 52VAL HB67652 4.839 7.272 17.569 -1.0367 -0.2407 -0.6493 52VAL CG167653 4.863 7.084 17.678 0.1982 0.5406 -0.4425 52VAL HG1167654 4.796 7.017 17.735 0.2598 0.0972 -0.8886 52VAL HG1267655 4.949 7.103 17.745 -0.6230 -1.3169 1.2557 52VAL HG1367656 4.890 7.032 17.583 -2.8598 -0.2401 -1.0030 52VAL CG267657 4.655 7.167 17.553 -0.3875 0.3464 -0.5539 52VAL HG2167658 4.681 7.100 17.469 0.3994 -0.2861 0.1823 52VAL HG2267659 4.611 7.258 17.506 -2.3888 -0.7517 -0.9269 52VAL HG2367660 4.578 7.123 17.620 -0.2187 1.1710 0.2139 52VAL C67661 4.859 7.300 17.856 -0.5441 0.1603 -0.0187 52VAL O67662 4.868 7.221 17.948 0.4520 -0.3991 -0.1940 53THR N67663 4.962 7.383 17.828 0.1622 -0.6084 0.6383 53THR HN67664 4.950 7.446 17.752 2.3663 -0.2625 0.5028 53THR CA67665 5.093 7.380 17.890 0.2958 -0.2990 0.5693 53THR HA67666 5.129 7.278 17.889 -1.0533 -0.7885 -0.1813 53THR CB67667 5.192 7.452 17.805 0.0802 0.2818 -0.5854 53THR HB67668 5.290 7.457 17.857 0.9016 0.8583 -2.1392 53THR OG167669 5.152 7.588 17.791 -0.0068 0.4285 0.4384 53THR HG167670 5.125 7.597 17.699 0.4521 -1.4677 0.0835 53THR CG267671 5.224 7.393 17.669 -0.1117 0.0912 -0.1931 53THR HG2167672 5.282 7.299 17.683 -0.4062 0.0079 0.5375 53THR HG2267673 5.283 7.465 17.610 0.5022 -1.1017 -1.0818 53THR HG2367674 5.137 7.363 17.606 0.5755 0.6904 -1.4694 53THR C67675 5.074 7.434 18.032 0.5680 0.3131 -0.2522 53THR O67676 5.119 7.371 18.126 0.4263 -0.6359 -0.3556 54VAL N67677 4.995 7.546 18.053 -0.5372 0.0448 0.2720 54VAL HN67678 4.973 7.606 17.976 2.9615 0.9862 -0.1575 54VAL CA67679 4.983 7.600 18.186 0.1177 0.7750 -0.3802 54VAL HA67680 5.082 7.602 18.229 0.9182 -0.5282 -2.0034 54VAL CB67681 4.945 7.742 18.167 0.4137 0.2604 -0.4704 54VAL HB67682 4.857 7.752 18.100 -1.3285 2.1829 1.9172 54VAL CG167683 4.915 7.808 18.298 0.1067 0.0089 0.1067 54VAL HG1167684 4.997 7.824 18.372 -0.7244 -1.8457 1.5293 54VAL HG1267685 4.837 7.749 18.350 -1.0420 -0.7814 -2.3555 54VAL HG1367686 4.863 7.905 18.280 0.1030 -0.0374 -0.1294 54VAL CG267687 5.058 7.822 18.101 -0.0404 -0.2636 1.0311 54VAL HG2167688 5.035 7.929 18.115 1.3113 0.3341 -0.9566 54VAL HG2267689 5.055 7.802 17.992 -0.0849 4.2877 0.0250 54VAL HG2367690 5.159 7.794 18.137 0.9480 0.2786 -1.1548 54VAL C67691 4.879 7.515 18.270 -0.0249 -0.2620 -0.0292 54VAL O67692 4.888 7.495 18.389 -0.4147 0.7273 -0.7500 55ALA N67693 4.766 7.461 18.208 -0.4629 0.0604 0.4132 55ALA HN67694 4.752 7.452 18.110 -1.7101 -2.9528 0.7583 55ALA CA67695 4.675 7.380 18.282 -0.3773 -0.5603 -0.0920 55ALA HA67696 4.640 7.438 18.367 -0.7724 -0.7339 -0.1358 55ALA CB67697 4.551 7.345 18.189 0.3079 -0.2888 -0.4260 55ALA HB167698 4.572 7.294 18.093 0.1257 -2.5500 0.6666 55ALA HB267699 4.506 7.437 18.145 1.2925 0.4482 0.0694 55ALA HB367700 4.473 7.294 18.249 0.6218 0.8758 1.0385 55ALA C67701 4.751 7.258 18.329 0.7374 0.1408 0.2896 55ALA O67702 4.734 7.207 18.441 -0.0121 0.0543 0.0059 56THR N67703 4.841 7.197 18.245 0.0119 -0.6029 0.2472 56THR HN67704 4.862 7.242 18.159 4.1840 -0.3692 1.1958 56THR CA67705 4.934 7.099 18.287 0.0919 -0.4648 -0.5212 56THR HA67706 4.877 7.015 18.323 -1.3764 1.1648 1.2613 56THR CB67707 5.035 7.049 18.187 0.2419 -0.4916 0.0116 56THR HB67708 5.106 7.130 18.158 0.9511 -0.6250 1.3421 56THR OG167709 4.969 7.013 18.067 -0.8917 0.3138 -0.2725 56THR HG167710 4.915 7.082 18.027 0.8193 0.3591 -2.7818 56THR CG267711 5.110 6.924 18.237 -0.0706 -0.0448 0.1735 56THR HG2167712 5.164 6.882 18.149 2.0504 2.4601 0.1552 56THR HG2267713 5.047 6.851 18.292 0.5218 0.3731 1.4403 56THR HG2367714 5.182 6.955 18.315 0.6761 2.3305 -1.3368 56THR C67715 5.022 7.146 18.408 0.5785 0.1560 0.3462 56THR O67716 5.045 7.074 18.505 0.1925 0.1274 0.1502 57VAL N67717 5.087 7.265 18.403 -0.7489 -0.6320 -0.3609 57VAL HN67718 5.094 7.307 18.313 0.4522 -0.7328 -0.3284 57VAL CA67719 5.182 7.309 18.509 0.1410 -0.0819 0.1056 57VAL HA67720 5.247 7.225 18.528 -1.8872 -2.0891 -1.2753 57VAL CB67721 5.257 7.437 18.476 0.8345 0.0960 0.6625 57VAL HB67722 5.191 7.510 18.425 1.2940 -2.0394 -3.4459 57VAL CG167723 5.320 7.501 18.606 0.3760 -0.0974 -0.5801 57VAL HG1167724 5.392 7.582 18.582 2.3478 -1.5512 0.1226 57VAL HG1267725 5.387 7.432 18.662 0.2227 1.2956 1.4404 57VAL HG1367726 5.247 7.544 18.678 2.0188 1.8428 0.0339 57VAL CG267727 5.363 7.401 18.372 0.1949 -0.1125 0.0935 57VAL HG2167728 5.432 7.326 18.416 -0.7030 -0.5056 0.8407 57VAL HG2267729 5.410 7.500 18.350 -0.7215 0.9361 2.5537 57VAL HG2367730 5.312 7.356 18.284 -0.7695 0.4812 0.3396 57VAL C67731 5.111 7.325 18.642 -0.0403 0.2683 0.3118 57VAL O67732 5.153 7.271 18.747 -0.3952 0.6239 -0.0044 58ILE N67733 4.986 7.389 18.636 0.6772 0.3545 -0.5097 58ILE HN67734 4.957 7.441 18.557 -4.8409 0.4324 1.1590 58ILE CA67735 4.896 7.404 18.752 -0.2751 -0.2914 -1.1112 58ILE HA67736 4.955 7.453 18.828 -0.5330 -0.5718 -0.7237 58ILE CB67737 4.780 7.504 18.731 -0.1439 -0.1718 0.4776 58ILE HB67738 4.724 7.479 18.639 -0.2981 0.1637 0.4797 58ILE CG267739 4.693 7.514 18.858 0.5470 0.3030 -0.2690 58ILE HG2167740 4.689 7.418 18.914 -2.4996 0.5505 0.1005 58ILE HG2267741 4.586 7.520 18.830 0.2238 -0.9522 0.5964 58ILE HG2367742 4.711 7.594 18.933 0.7418 -0.8737 0.9939 58ILE CG167743 4.835 7.652 18.707 -0.3832 -0.3986 -0.8622 58ILE HG1167744 4.750 7.723 18.706 1.4558 1.9903 1.0848 58ILE HG1267745 4.884 7.648 18.607 -0.8020 -1.3654 -1.0477 58ILE CD67746 4.931 7.702 18.816 -0.5949 0.1238 0.1167 58ILE HD167747 4.953 7.811 18.811 -2.0096 0.4258 0.0621 58ILE HD267748 5.029 7.651 18.806 -0.0014 0.9621 1.4372 58ILE HD367749 4.887 7.677 18.915 0.7639 -3.8290 -0.1242 58ILE C67750 4.864 7.267 18.810 0.0628 0.4005 -0.5310 58ILE O67751 4.860 7.246 18.931 0.7571 -0.2874 -0.7954 59GLY N67752 4.849 7.172 18.720 0.5342 -0.0913 0.4001 59GLY HN67753 4.841 7.202 18.625 -2.4831 -0.0588 0.5635 59GLY CA67754 4.809 7.037 18.740 0.2329 -0.2440 -0.0242 59GLY HA167755 4.787 6.990 18.646 2.5942 0.1414 -0.8376 59GLY HA267756 4.726 7.023 18.807 0.8667 -3.9920 0.1784 59GLY C67757 4.908 6.950 18.806 -0.4618 0.3736 -0.3835 59GLY O67758 4.870 6.861 18.880 -0.2914 0.3043 -0.4680 60HSD N67759 5.037 6.969 18.775 -0.2511 -0.2572 -0.3848 60HSD HN67760 5.062 7.016 18.691 0.2267 0.3543 0.0869 60HSD CA67761 5.144 6.912 18.852 0.1277 0.2686 -0.4451 60HSD HA67762 5.124 6.806 18.854 -1.1834 0.4992 -0.7158 60HSD CB67763 5.278 6.938 18.769 0.3462 -0.4641 0.6442 60HSD HB167764 5.271 7.045 18.740 -0.5301 -0.5800 0.3980 60HSD HB267765 5.262 6.869 18.683 0.1144 -0.1527 0.4345 60HSD ND167766 5.443 6.796 18.900 -0.0034 -0.2198 -0.5703 60HSD HD167767 5.396 6.708 18.902 2.1527 -1.4295 -0.2662 60HSD CG67768 5.412 6.915 18.833 0.4805 0.0729 -0.5746 60HSD CE167769 5.566 6.819 18.960 0.2490 -0.5720 0.8687 60HSD HE167770 5.610 6.744 19.025 -2.2062 -0.9502 2.2143 60HSD NE267771 5.616 6.943 18.932 0.8764 0.3194 0.4661 60HSD CD267772 5.517 7.000 18.851 0.4196 -0.2695 -0.6658 60HSD HD267773 5.526 7.106 18.832 1.0536 -0.4358 -1.3576 60HSD C67774 5.159 6.983 18.991 -1.1237 -0.3315 0.0224 60HSD O67775 5.186 6.921 19.098 -0.3814 -0.3226 0.0852 61LYS N67776 5.149 7.119 18.997 -0.6934 0.3397 0.2634 61LYS HN67777 5.132 7.181 18.921 0.1617 1.6719 1.1345 61LYS CA67778 5.168 7.185 19.124 -0.1961 -0.1963 -0.2192 61LYS HA67779 5.259 7.139 19.158 -0.5837 -0.3075 0.6990 61LYS CB67780 5.200 7.341 19.111 0.2319 -0.6444 0.9020 61LYS HB167781 5.215 7.383 19.213 0.6777 3.2983 -0.5900 61LYS HB267782 5.116 7.386 19.052 0.7894 -2.1518 -1.1521 61LYS CG67783 5.333 7.357 19.042 -0.1397 0.5684 0.3101 61LYS HG167784 5.320 7.326 18.936 -1.0823 0.4729 0.4458 61LYS HG267785 5.401 7.279 19.083 -0.2527 0.1415 -0.2958 61LYS CD67786 5.396 7.499 19.052 0.0071 -0.2258 0.0388 61LYS HD167787 5.382 7.536 19.156 1.8042 -1.4382 0.7559 61LYS HD267788 5.333 7.567 18.991 -2.2080 -1.2775 1.0288 61LYS CE67789 5.537 7.515 18.996 -1.1462 0.8951 0.6470 61LYS HE167790 5.574 7.620 18.992 -0.2775 0.6068 0.9483 61LYS HE267791 5.531 7.474 18.893 -2.7509 0.5243 0.8693 61LYS NZ67792 5.645 7.438 19.071 -0.4799 -0.2146 1.3812 61LYS HZ167793 5.697 7.495 19.140 1.5065 -0.3264 0.0500 61LYS HZ267794 5.719 7.392 19.015 -2.1968 -0.8740 -0.4826 61LYS HZ367795 5.606 7.354 19.120 3.7860 -3.4812 -0.1655 61LYS C67796 5.068 7.161 19.231 -0.1350 0.0564 0.3258 61LYS O67797 5.093 7.168 19.349 -0.4349 -0.5626 -0.1951 62LYS N67798 4.945 7.148 19.190 0.1795 0.4848 0.2054 62LYS HN67799 4.920 7.151 19.093 0.4644 -1.1881 0.0515 62LYS CA67800 4.839 7.142 19.288 0.0653 -0.1920 -0.5517 62LYS HA67801 4.849 7.216 19.365 0.5753 -1.1703 0.3401 62LYS CB67802 4.711 7.175 19.222 -0.3282 -0.7159 1.3613 62LYS HB167803 4.731 7.269 19.168 1.4326 -0.8163 1.7929 62LYS HB267804 4.623 7.202 19.284 -0.7223 -1.3865 1.1090 62LYS CG67805 4.665 7.072 19.123 0.4465 -0.3349 -0.0471 62LYS HG167806 4.620 6.998 19.192 1.1858 -1.2791 -0.5480 62LYS HG267807 4.750 7.027 19.067 0.1037 0.5447 -1.3175 62LYS CD67808 4.554 7.123 19.023 -0.4295 0.4111 -0.0564 62LYS HD167809 4.528 7.037 18.957 0.6986 1.2905 -1.7199 62LYS HD267810 4.599 7.198 18.955 1.2557 0.7293 1.3516 62LYS CE67811 4.415 7.166 19.089 -0.0553 -0.3877 -0.0393 62LYS HE167812 4.341 7.204 19.015 -0.3651 0.7419 0.8210 62LYS HE267813 4.446 7.251 19.154 0.6239 0.0214 -0.8684 62LYS NZ67814 4.343 7.070 19.175 0.8217 -0.4064 -0.7554 62LYS HZ167815 4.393 7.057 19.265 0.5472 -0.5386 -0.6219 62LYS HZ267816 4.335 6.973 19.136 1.3995 -0.9001 0.3067 62LYS HZ367817 4.247 7.106 19.193 0.1736 -1.4518 -1.9591 62LYS C67818 4.830 7.004 19.357 0.1872 0.1840 -0.1249 62LYS O67819 4.768 6.993 19.466 0.0760 0.5762 0.5448 63ASN N67820 4.893 6.889 19.306 0.4421 0.1475 0.2440 63ASN HN67821 4.956 6.899 19.229 -0.6764 2.3530 -0.4771 63ASN CA67822 4.894 6.757 19.362 0.2750 -0.2493 -0.1570 63ASN HA67823 4.813 6.738 19.430 0.9869 -3.2687 -0.0198 63ASN CB67824 4.884 6.657 19.237 -0.0321 0.1544 -0.1099 63ASN HB167825 4.969 6.679 19.169 1.8664 2.0238 2.6711 63ASN HB267826 4.793 6.682 19.179 -0.2653 0.7192 0.4828 63ASN CG67827 4.888 6.509 19.267 0.4863 0.0856 -0.0386 63ASN OD167828 4.903 6.470 19.386 -0.6843 -0.3853 0.6825 63ASN ND267829 4.852 6.421 19.173 0.1761 -0.2320 1.0493 63ASN HD2167830 4.807 6.336 19.202 -2.4313 -0.2638 -2.3849 63ASN HD2267831 4.832 6.460 19.083 1.5048 -1.5983 0.1224 63ASN C67832 5.020 6.744 19.449 -0.4144 0.1164 -0.2316 63ASN O67833 5.127 6.796 19.420 0.2685 0.1778 0.7801 64GLN N67834 5.006 6.673 19.561 0.3152 -0.0350 -0.1712 64GLN HN67835 4.938 6.600 19.568 -1.1222 0.8926 -3.0348 64GLN CA67836 5.106 6.667 19.673 -0.2796 0.6693 -0.1284 64GLN HA67837 5.199 6.718 19.654 1.3830 -1.5231 1.5873 64GLN CB67838 5.043 6.724 19.800 -0.1415 0.0091 -0.4066 64GLN HB167839 5.117 6.729 19.883 -1.5365 1.8887 0.7777 64GLN HB267840 4.953 6.663 19.824 -2.2347 1.8974 -2.8851 64GLN CG67841 4.985 6.870 19.775 -0.3718 -0.6289 0.0644 64GLN HG167842 4.952 6.916 19.870 0.6240 2.4741 -0.9695 64GLN HG267843 4.904 6.872 19.698 -1.0029 1.3989 0.7031 64GLN CD67844 5.094 6.971 19.742 -0.2856 -0.3055 0.2032 64GLN OE167845 5.180 7.004 19.825 -1.2035 -0.4931 0.4647 64GLN NE267846 5.094 7.031 19.616 -0.4265 0.3041 0.0759 64GLN HE2167847 5.168 7.094 19.594 -0.4580 -0.1415 -1.3962 64GLN HE2267848 5.028 6.991 19.552 0.2116 -0.6123 -0.0305 64GLN C67849 5.156 6.524 19.701 0.2537 0.4888 -0.2878 64GLN O67850 5.208 6.492 19.807 -0.0585 0.0625 -0.2211 65ASP N67851 5.135 6.429 19.605 -0.8754 0.0987 0.0051 65ASP HN67852 5.085 6.461 19.525 -1.5641 1.8436 1.0598 65ASP CA67853 5.181 6.285 19.612 -0.3135 -0.2598 0.3840 65ASP HA67854 5.198 6.245 19.710 -0.2687 -0.8583 0.1382 65ASP CB67855 5.088 6.193 19.536 0.2724 -0.2896 0.1461 65ASP HB167856 5.128 6.089 19.532 0.1173 -0.4262 1.6508 65ASP HB267857 5.061 6.232 19.435 0.4379 -1.4157 -0.3575 65ASP CG67858 4.947 6.161 19.604 -0.3829 0.1029 -0.3010 65ASP OD167859 4.858 6.099 19.541 0.2982 -0.0394 0.6419 65ASP OD267860 4.930 6.204 19.720 0.4088 -0.2082 -0.1586 65ASP C67861 5.322 6.268 19.556 -0.0519 0.5696 0.5325 65ASP O67862 5.362 6.340 19.468 0.1416 0.0174 0.5429 66ALA N67863 5.392 6.166 19.610 -0.3938 0.2699 -0.2136 66ALA HN67864 5.365 6.123 19.696 2.5348 1.1758 1.2783 66ALA CA67865 5.508 6.105 19.549 0.3871 -0.1201 0.5447 66ALA HA67866 5.575 6.188 19.531 -0.9774 1.0069 0.4551 66ALA CB67867 5.581 6.022 19.652 -0.3815 0.1822 -0.7405 66ALA HB167868 5.632 6.081 19.731 0.4016 -0.9321 -0.3874 66ALA HB267869 5.664 5.976 19.595 -2.3906 -2.3672 -1.8454 66ALA HB367870 5.519 5.947 19.706 1.7476 -1.0252 0.1392 66ALA C67871 5.473 6.028 19.424 -0.1420 0.3188 -0.3268 66ALA O67872 5.422 5.919 19.410 0.2087 0.7590 0.0586 67CYS N67873 5.475 6.101 19.315 0.0843 -0.4597 -0.2516 67CYS HN67874 5.524 6.187 19.319 -0.8026 0.0759 -0.6855 67CYS CA67875 5.415 6.069 19.184 -0.2145 0.1328 0.0061 67CYS HA67876 5.422 6.165 19.134 1.8857 1.7798 3.1622 67CYS CB67877 5.503 5.972 19.102 -0.0229 0.1203 -0.8095 67CYS HB167878 5.460 5.960 19.001 -1.0114 0.2626 -0.4152 67CYS HB267879 5.500 5.870 19.146 -1.9417 -0.4086 -2.0379 67CYS SG67880 5.676 6.020 19.076 -0.5928 -0.1283 0.0980 67CYS HG167881 5.701 5.950 18.967 0.0119 2.3389 -1.4401 67CYS C67882 5.267 6.030 19.176 0.7581 0.2315 -0.1542 67CYS O67883 5.231 5.920 19.141 -0.7534 0.5786 0.0812 68GLY N67884 5.176 6.125 19.201 0.1489 0.0023 0.1767 68GLY HN67885 5.209 6.211 19.238 -0.7235 -0.6039 2.4958 68GLY CA67886 5.039 6.119 19.154 0.1453 -0.0996 -0.1782 68GLY HA167887 4.976 6.178 19.218 -0.0486 -0.8527 0.3408 68GLY HA267888 5.002 6.018 19.147 -0.1821 0.0348 -0.3914 68GLY C67889 5.019 6.180 19.020 0.1729 -0.1297 0.5733 68GLY O67890 4.949 6.127 18.933 -0.1388 0.1707 -0.0638 69GLY N67891 5.070 6.298 19.001 -0.4776 -0.5438 0.1473 69GLY HN67892 5.138 6.336 19.064 -1.1593 0.1628 0.4773 69GLY CA67893 5.055 6.366 18.871 0.0468 -0.3006 0.0812 69GLY HA167894 5.094 6.465 18.883 -1.9769 0.4879 0.5863 69GLY HA267895 4.953 6.366 18.834 -0.2643 1.5239 0.8443 69GLY C67896 5.148 6.309 18.766 0.9153 -0.4859 0.4921 69GLY O67897 5.210 6.206 18.786 -0.3963 0.7249 0.1250 70VAL N67898 5.163 6.383 18.658 -0.7024 -0.5557 -0.5617 70VAL HN67899 5.116 6.470 18.650 -1.4277 -0.9722 -0.9597 70VAL CA67900 5.247 6.340 18.544 0.1919 -0.5506 0.2904 70VAL HA67901 5.251 6.232 18.537 -0.6567 -0.6361 0.9309 70VAL CB67902 5.199 6.390 18.406 -0.2035 -0.2807 0.3146 70VAL HB67903 5.270 6.355 18.328 -0.4690 -0.9873 0.3788 70VAL CG167904 5.055 6.350 18.375 -0.3370 -0.2230 -0.1049 70VAL HG1167905 5.049 6.241 18.358 -0.2161 -0.1969 -0.3141 70VAL HG1267906 5.014 6.404 18.288 1.3453 -1.3491 -1.6613 70VAL HG1367907 4.996 6.375 18.466 -0.7129 -0.2335 -0.3463 70VAL CG267908 5.217 6.544 18.403 0.3552 0.2894 -0.5101 70VAL HG2167909 5.322 6.583 18.402 0.4011 0.1647 -0.6048 70VAL HG2267910 5.161 6.595 18.484 1.4070 1.0065 -0.2127 70VAL HG2367911 5.171 6.577 18.308 -2.0718 0.3521 0.6237 70VAL C67912 5.392 6.374 18.561 -1.0496 0.0280 -0.4187 70VAL O67913 5.481 6.342 18.484 -0.4059 -0.3479 0.0747 71GLY N67914 5.427 6.455 18.664 0.5350 0.1836 -0.2823 71GLY HN67915 5.355 6.475 18.731 0.6745 -1.1323 0.2895 71GLY CA67916 5.563 6.500 18.699 0.2531 -0.7077 0.6560 71GLY HA167917 5.640 6.425 18.698 1.6317 0.6322 1.6934 71GLY HA267918 5.548 6.528 18.802 0.7848 -1.2310 0.8823 71GLY C67919 5.605 6.619 18.619 0.2082 -0.2779 0.3658 71GLY O67920 5.531 6.679 18.543 0.1197 0.1136 -0.0098 72LEU N67921 5.729 6.666 18.649 0.4813 -0.2555 0.0026 72LEU HN67922 5.775 6.618 18.724 -0.2947 -1.3909 -0.2257 72LEU CA67923 5.793 6.766 18.575 -0.8767 -0.2190 -0.9686 72LEU HA67924 5.727 6.852 18.577 2.2867 2.4003 0.9576 72LEU CB67925 5.925 6.816 18.652 0.2435 -0.3487 -0.0628 72LEU HB167926 6.008 6.742 18.644 0.8145 0.3205 -0.4076 72LEU HB267927 5.914 6.829 18.762 -0.2285 1.9587 -0.3195 72LEU CG67928 5.978 6.951 18.606 -0.0876 0.0714 -0.1799 72LEU HG67929 5.984 6.951 18.496 -2.4751 0.7968 -0.3775 72LEU CD167930 5.869 7.061 18.633 -0.9292 -0.2777 -0.0657 72LEU HD1167931 5.907 7.164 18.616 0.0699 -1.0156 -2.9779 72LEU HD1267932 5.815 7.048 18.729 0.0662 -0.4527 0.4836 72LEU HD1367933 5.797 7.045 18.550 -2.0577 1.3445 0.5507 72LEU CD267934 6.113 6.976 18.663 -0.5594 0.0719 0.3740 72LEU HD2167935 6.101 7.027 18.761 -0.3697 1.0364 -0.0943 72LEU HD2267936 6.154 7.042 18.584 0.0199 -1.2524 -0.4600 72LEU HD2367937 6.172 6.882 18.671 -2.9889 -1.5564 0.1388 72LEU C67938 5.825 6.715 18.433 -0.1651 -0.7042 0.1233 72LEU O67939 5.818 6.782 18.334 -0.2031 0.2277 0.1594 73LEU N67940 5.855 6.585 18.422 0.3230 0.1044 -0.2990 73LEU HN67941 5.868 6.531 18.505 2.4907 2.1554 0.8292 73LEU CA67942 5.880 6.521 18.293 0.5677 -0.0739 -0.5163 73LEU HA67943 5.968 6.573 18.261 2.1843 -1.9354 0.6740 73LEU CB67944 5.919 6.373 18.321 -0.1254 0.2867 0.1805 73LEU HB167945 5.831 6.331 18.375 0.2897 0.3023 0.8758 73LEU HB267946 6.009 6.372 18.386 0.0403 2.0858 0.0373 73LEU CG67947 5.953 6.282 18.201 0.0363 -0.8625 0.3706 73LEU HG67948 5.859 6.259 18.147 -0.1272 1.7852 -0.6055 73LEU CD167949 6.058 6.354 18.115 0.8988 -0.2555 -0.0946 73LEU HD1167950 6.085 6.296 18.024 -0.0012 2.9666 -2.5860 73LEU HD1267951 6.139 6.394 18.179 -1.9414 0.7469 3.2080 73LEU HD1367952 6.025 6.446 18.062 1.8146 -0.1572 -0.5050 73LEU CD267953 6.007 6.150 18.241 0.0575 0.7509 -0.5199 73LEU HD2167954 5.995 6.073 18.162 -2.7866 0.8265 -0.2630 73LEU HD2267955 5.943 6.102 18.319 1.2165 -2.6320 -1.4533 73LEU HD2367956 6.105 6.154 18.292 -0.4558 -2.4470 0.9636 73LEU C67957 5.764 6.527 18.191 0.4254 0.0654 -0.4277 73LEU O67958 5.775 6.544 18.071 -0.3819 0.1260 -0.6455 74GLY N67959 5.645 6.511 18.249 0.7752 -0.1734 -0.0497 74GLY HN67960 5.645 6.480 18.344 -0.1864 0.0090 0.0273 74GLY CA67961 5.516 6.538 18.180 -0.3930 0.2737 0.0326 74GLY HA167962 5.439 6.489 18.237 -0.2171 -0.0556 -0.0102 74GLY HA267963 5.511 6.492 18.082 -0.2241 -0.3237 0.3018 74GLY C67964 5.482 6.683 18.150 0.4575 0.0109 -0.5523 74GLY O67965 5.425 6.712 18.045 -0.2282 0.1908 0.0212 75ILE N67966 5.529 6.782 18.232 -0.2675 -0.3057 -0.4099 75ILE HN67967 5.586 6.764 18.312 1.0373 -1.8061 -1.6225 75ILE CA67968 5.534 6.924 18.188 0.7927 -0.0835 -0.5583 75ILE HA67969 5.433 6.949 18.156 1.4108 0.9145 -1.8048 75ILE CB67970 5.578 7.022 18.300 0.0569 0.2248 0.2149 75ILE HB67971 5.670 6.984 18.350 -0.6870 -0.0480 1.4219 75ILE CG267972 5.598 7.167 18.240 -0.0404 0.2878 0.4632 75ILE HG2167973 5.685 7.162 18.171 -0.2818 -0.0656 0.1792 75ILE HG2267974 5.619 7.242 18.319 -1.8861 -0.5933 1.8785 75ILE HG2367975 5.508 7.187 18.179 -0.3790 1.2587 1.2552 75ILE CG167976 5.474 7.037 18.418 0.0160 -0.1508 0.1951 75ILE HG1167977 5.437 6.935 18.441 -3.4301 1.3339 1.9333 75ILE HG1267978 5.387 7.080 18.363 1.3003 0.7701 -1.2158 75ILE CD67979 5.512 7.099 18.545 -0.4452 0.2361 -0.0354 75ILE HD167980 5.568 7.193 18.522 -2.7279 0.9480 -3.6327 75ILE HD267981 5.578 7.025 18.593 0.1895 1.0356 0.3432 75ILE HD367982 5.422 7.121 18.607 -0.3290 1.2805 -0.2149 75ILE C67983 5.633 6.937 18.070 0.6743 0.3799 -0.2179 75ILE O67984 5.600 7.001 17.967 -0.3891 0.5592 -1.0918 76ALA N67985 5.748 6.869 18.074 0.4203 0.5056 0.2735 76ALA HN67986 5.770 6.820 18.158 -1.3908 2.2298 1.8767 76ALA CA67987 5.848 6.870 17.967 -0.7547 -0.1542 -0.3023 76ALA HA67988 5.875 6.974 17.960 0.2611 -0.2700 1.2824 76ALA CB67989 5.972 6.795 18.013 0.4404 0.3563 0.1282 76ALA HB167990 6.062 6.812 17.949 -0.0907 -0.5428 -0.8958 76ALA HB267991 5.944 6.687 18.010 -2.7545 1.1110 -0.5974 76ALA HB367992 5.993 6.826 18.118 -1.0564 1.5095 0.1077 76ALA C67993 5.797 6.830 17.838 -0.1473 0.6419 0.3616 76ALA O67994 5.817 6.889 17.734 0.3416 -0.5582 0.0812 77TRP N67995 5.723 6.717 17.836 0.7504 0.0734 0.2407 77TRP HN67996 5.715 6.658 17.916 4.0490 -1.0389 -0.1082 77TRP CA67997 5.647 6.666 17.723 0.2485 -0.5141 0.2339 77TRP HA67998 5.694 6.681 17.627 -1.5251 -0.1647 -0.6365 77TRP CB67999 5.590 6.525 17.733 -0.1581 0.3970 0.0195 77TRP HB168000 5.497 6.516 17.672 -0.9870 -0.8888 1.3937 77TRP HB268001 5.555 6.512 17.838 0.9407 2.7764 0.7394 77TRP CG68002 5.688 6.426 17.687 0.6924 0.3139 1.2110 77TRP CD168003 5.755 6.329 17.752 -0.3904 0.2131 -0.5202 77TRP HD168004 5.756 6.308 17.858 1.9778 -0.8787 -0.7020 77TRP NE168005 5.834 6.256 17.666 0.2165 0.0308 0.3817 77TRP HE168006 5.913 6.201 17.685 0.2422 -0.4661 -1.0603 77TRP CE268007 5.822 6.309 17.541 -0.2681 -0.3067 0.3990 77TRP CD268008 5.730 6.419 17.547 -0.6828 -0.1766 -0.5513 77TRP CE368009 5.698 6.489 17.434 -0.0954 0.0759 -0.4603 77TRP HE368010 5.623 6.566 17.436 0.0762 0.2333 1.3736 77TRP CZ368011 5.755 6.447 17.317 -0.3592 1.1421 0.8288 77TRP HZ368012 5.735 6.510 17.231 0.2409 2.6820 1.7650 77TRP CZ268013 5.881 6.274 17.427 -0.4334 -0.4152 -0.2695 77TRP HZ268014 5.948 6.189 17.425 -0.6839 -0.6501 -3.5240 77TRP CH268015 5.854 6.344 17.314 -0.1428 -1.0638 0.2449 77TRP HH268016 5.903 6.316 17.222 0.5350 1.0142 -0.0923 77TRP C68017 5.526 6.758 17.681 -0.1281 -0.2317 -0.5137 77TRP O68018 5.511 6.781 17.561 0.0358 0.5075 0.4306 78ALA N68019 5.449 6.814 17.778 -0.5432 0.0077 -0.9680 78ALA HN68020 5.467 6.801 17.875 -1.2754 0.3298 -0.7830 78ALA CA68021 5.340 6.896 17.742 -0.2053 -0.6425 -1.1551 78ALA HA68022 5.259 6.839 17.698 -1.6097 0.1562 0.2939 78ALA CB68023 5.277 6.938 17.870 0.3393 -0.5664 -1.0940 78ALA HB168024 5.361 6.997 17.914 1.4117 -1.8482 -1.3382 78ALA HB268025 5.256 6.858 17.945 -1.2021 1.2149 0.4842 78ALA HB368026 5.190 7.006 17.863 -0.1376 -1.2779 -2.3039 78ALA C68027 5.380 7.018 17.649 -0.0925 0.0353 -0.7914 78ALA O68028 5.303 7.049 17.553 -0.0885 0.5352 0.2467 79PHE N68029 5.493 7.081 17.678 0.2171 -0.1683 0.1643 79PHE HN68030 5.545 7.041 17.753 -1.2404 -1.5908 0.4661 79PHE CA68031 5.557 7.185 17.596 -0.2190 -0.3252 -0.1102 79PHE HA68032 5.477 7.253 17.569 -1.3612 -1.4852 0.2298 79PHE CB68033 5.683 7.243 17.667 -0.3633 0.5817 -0.2068 79PHE HB168034 5.757 7.291 17.599 0.1691 -0.9762 -0.7729 79PHE HB268035 5.739 7.161 17.717 0.0969 0.2933 -1.1726 79PHE CG68036 5.630 7.344 17.758 0.0598 0.3789 -1.2546 79PHE CD168037 5.592 7.467 17.707 -0.8875 -0.4354 -0.0549 79PHE HD168038 5.592 7.472 17.599 -0.1760 2.0720 0.0039 79PHE CE168039 5.541 7.572 17.786 -0.3374 0.2946 0.5446 79PHE HE168040 5.514 7.667 17.742 -0.0153 0.2334 0.2051 79PHE CZ68041 5.540 7.545 17.920 -0.2024 -0.0594 -0.8535 79PHE HZ68042 5.508 7.618 17.993 0.7707 -1.8382 1.4737 79PHE CD268043 5.632 7.325 17.898 0.6908 -0.0545 1.1312 79PHE HD268044 5.643 7.226 17.938 -2.2531 -0.4300 1.2283 79PHE CE268045 5.581 7.425 17.980 -0.1254 0.5253 -0.4335 79PHE HE268046 5.580 7.410 18.086 -0.7858 -1.2537 -0.6647 79PHE C68047 5.598 7.133 17.459 -0.0511 0.0113 -0.5604 79PHE O68048 5.561 7.198 17.359 0.3274 0.1322 -0.3856 80GLY N68049 5.663 7.014 17.445 -0.4420 -0.0766 -0.6111 80GLY HN68050 5.697 6.968 17.527 -1.9906 0.9583 0.6621 80GLY CA68051 5.710 6.970 17.315 -0.1349 -0.3333 0.8442 80GLY HA168052 5.786 6.896 17.338 0.7462 0.0957 -0.5120 80GLY HA268053 5.758 7.053 17.266 -1.2094 -0.9472 -1.3637 80GLY C68054 5.611 6.898 17.231 -0.2882 -0.1512 -0.1493 80GLY O68055 5.617 6.901 17.105 0.0984 -0.1973 -0.2787 81GLY N68056 5.515 6.824 17.293 0.2412 0.8744 0.8009 81GLY HN68057 5.503 6.844 17.390 -0.3921 -0.0651 0.9344 81GLY CA68058 5.412 6.740 17.233 0.0087 -0.1902 -0.6091 81GLY HA168059 5.385 6.673 17.313 -0.3384 0.0241 -0.5464 81GLY HA268060 5.463 6.700 17.146 -3.0902 1.4786 -3.4091 81GLY C68061 5.303 6.822 17.179 0.0740 0.0788 0.1197 81GLY O68062 5.243 6.775 17.082 -0.3338 -0.0383 0.5954 82MET N68063 5.269 6.940 17.229 -0.0732 -0.3627 -0.7374 82MET HN68064 5.301 6.966 17.320 -2.1140 1.4311 -0.4511 82MET CA68065 5.187 7.035 17.164 0.3032 -0.0099 0.3718 82MET HA68066 5.100 6.975 17.139 0.1573 -0.7028 2.2879 82MET CB68067 5.142 7.146 17.255 0.3089 0.6299 0.3899 82MET HB168068 5.112 7.240 17.204 -2.1558 -0.1658 0.2437 82MET HB268069 5.228 7.169 17.321 0.3921 1.0451 0.1362 82MET CG68070 5.032 7.111 17.359 -0.3575 -0.0913 0.0654 82MET HG168071 5.017 7.197 17.428 -0.7193 0.8403 -1.1443 82MET HG268072 5.078 7.036 17.427 0.3979 1.3850 1.2477 82MET SD68073 4.879 7.057 17.282 0.5811 -0.2971 -0.0041 82MET CE68074 4.816 7.215 17.229 0.1665 0.2561 -0.1097 82MET HE168075 4.716 7.216 17.182 0.1159 -0.2210 -0.0181 82MET HE268076 4.884 7.259 17.151 -0.2677 -1.1148 -1.3018 82MET HE368077 4.810 7.284 17.316 -0.9376 0.5473 -0.4114 82MET C68078 5.249 7.096 17.039 -0.0092 0.0721 -0.3993 82MET O68079 5.183 7.114 16.937 0.0667 -0.1460 0.0213 83ILE N68080 5.376 7.141 17.045 -0.0875 0.0901 -0.1794 83ILE HN68081 5.430 7.118 17.126 -1.5284 -1.8858 0.2900 83ILE CA68082 5.449 7.197 16.928 0.1396 0.0292 -0.1136 83ILE HA68083 5.387 7.281 16.899 0.4670 -0.4221 -2.3245 83ILE CB68084 5.587 7.239 16.960 0.2308 -0.0982 -0.3611 83ILE HB68085 5.634 7.156 17.016 2.3765 0.5309 -1.1549 83ILE CG268086 5.670 7.278 16.840 0.2964 -0.3923 0.0427 83ILE HG2168087 5.621 7.349 16.770 0.5564 0.2314 0.4854 83ILE HG2268088 5.717 7.195 16.783 -0.7527 -2.1706 1.6375 83ILE HG2368089 5.749 7.348 16.876 -0.8544 0.3184 1.2486 83ILE CG168090 5.575 7.360 17.063 0.1768 0.2836 0.2705 83ILE HG1168091 5.677 7.368 17.107 0.0530 -0.3840 0.7039 83ILE HG1268092 5.503 7.342 17.145 -2.8265 -0.7820 -2.3954 83ILE CD68093 5.541 7.501 17.007 1.3658 -0.0985 -0.0923 83ILE HD168094 5.440 7.496 16.963 1.6662 -0.5014 -0.7475 83ILE HD268095 5.605 7.542 16.925 0.5564 -0.8472 -1.1175 83ILE HD368096 5.548 7.569 17.095 3.6963 2.5468 -2.1325 83ILE C68097 5.443 7.103 16.812 -0.2170 0.0675 0.6010 83ILE O68098 5.422 7.135 16.694 0.0436 -0.3123 -0.0603 84PHE N68099 5.446 6.973 16.840 -0.0365 0.3105 0.2445 84PHE HN68100 5.480 6.952 16.931 -1.3670 0.1507 0.7225 84PHE CA68101 5.442 6.869 16.729 -0.1412 0.7252 0.4531 84PHE HA68102 5.528 6.886 16.665 0.4729 -2.6627 0.1822 84PHE CB68103 5.479 6.731 16.793 0.1707 0.0435 -0.9342 84PHE HB168104 5.424 6.719 16.889 -0.0256 1.1211 -0.9016 84PHE HB268105 5.586 6.732 16.822 -0.1087 -2.4812 0.4855 84PHE CG68106 5.461 6.615 16.702 -0.3207 -0.3188 0.5803 84PHE CD168107 5.541 6.599 16.593 0.3665 0.4536 0.1930 84PHE HD168108 5.610 6.677 16.561 0.4957 0.2448 -0.0461 84PHE CE168109 5.535 6.486 16.506 0.0675 -0.1122 0.1200 84PHE HE168110 5.593 6.490 16.415 -0.0414 2.9551 0.0532 84PHE CZ68111 5.440 6.385 16.536 -0.0145 1.1583 -0.1473 84PHE HZ68112 5.424 6.297 16.475 -2.1027 -0.7166 2.8231 84PHE CD268113 5.363 6.518 16.730 -0.4961 -0.0942 -0.2954 84PHE HD268114 5.299 6.539 16.815 2.7582 1.4028 2.0393 84PHE CE268115 5.359 6.402 16.652 0.7332 -0.0706 1.3354 84PHE HE268116 5.292 6.323 16.683 0.5578 -1.1387 -1.4594 84PHE C68117 5.317 6.869 16.652 0.1383 0.2053 0.8613 84PHE O68118 5.312 6.886 16.528 -0.3030 0.1233 0.5693 85ILE N68119 5.200 6.863 16.723 -0.0205 -0.8364 -0.2663 85ILE HN68120 5.199 6.854 16.823 -2.1469 -1.8138 -0.3115 85ILE CA68121 5.070 6.877 16.667 0.0124 -0.6657 0.5142 85ILE HA68122 5.053 6.797 16.597 0.6461 0.6613 -1.2380 85ILE CB68123 4.968 6.859 16.780 0.1258 -0.3012 0.3887 85ILE HB68124 4.995 6.926 16.864 3.4746 -0.6763 -0.2587 85ILE CG268125 4.818 6.894 16.739 -0.0063 -0.2482 0.2229 85ILE HG2168126 4.756 6.842 16.816 1.4372 -1.7968 0.4091 85ILE HG2268127 4.798 6.849 16.640 0.0990 -1.9548 0.9365 85ILE HG2368128 4.791 7.001 16.738 2.7484 0.5186 -0.7156 85ILE CG168129 4.985 6.718 16.846 -0.1330 0.3474 -0.1506 85ILE HG1168130 5.091 6.688 16.847 0.0941 1.1183 0.5986 85ILE HG1268131 4.941 6.644 16.776 -1.1390 1.7795 -1.1161 85ILE CD68132 4.928 6.717 16.988 -0.2133 0.3789 0.5723 85ILE HD168133 4.828 6.766 16.993 0.2103 1.1720 1.5495 85ILE HD268134 4.988 6.787 17.050 -0.6755 -0.5638 2.1549 85ILE HD368135 4.940 6.614 17.026 0.4079 0.7707 1.4769 85ILE C68136 5.044 7.014 16.606 0.1534 0.5866 -0.2941 85ILE O68137 4.998 7.010 16.491 0.2425 0.1841 0.3983 86LEU N68138 5.063 7.126 16.681 0.3509 -0.4344 0.5729 86LEU HN68139 5.091 7.126 16.776 -1.7517 -0.0959 1.2567 86LEU CA68140 5.033 7.255 16.624 0.4649 -0.0163 -0.0507 86LEU HA68141 4.927 7.258 16.603 0.3825 1.4295 0.4059 86LEU CB68142 5.037 7.364 16.734 0.2964 -0.3143 1.1760 86LEU HB168143 5.014 7.463 16.689 0.5442 -0.8844 -0.2317 86LEU HB268144 5.136 7.369 16.786 1.2609 -2.7947 -0.2573 86LEU CG68145 4.942 7.343 16.850 0.1245 0.2060 -0.0803 86LEU HG68146 4.962 7.240 16.886 -2.2361 -0.3419 -0.1062 86LEU CD168147 4.972 7.443 16.958 0.0242 -0.6523 -0.5529 86LEU HD1168148 5.080 7.433 16.984 0.5646 1.5205 -1.6503 86LEU HD1268149 4.914 7.429 17.051 0.9422 -1.9181 -0.1434 86LEU HD1368150 4.960 7.546 16.917 3.3424 0.2003 0.3205 86LEU CD268151 4.793 7.362 16.813 0.9377 0.7943 -0.3510 86LEU HD2168152 4.774 7.468 16.783 -2.4106 -0.2889 -2.6959 86LEU HD2268153 4.720 7.336 16.892 -2.9213 -0.0985 -3.8216 86LEU HD2368154 4.768 7.299 16.725 0.0174 1.7766 -0.8137 86LEU C68155 5.114 7.291 16.511 0.2951 -0.4459 0.5344 86LEU O68156 5.055 7.337 16.411 -0.0413 -0.2301 0.4854 87VAL N68157 5.245 7.267 16.509 -0.0436 -0.1207 -0.4047 87VAL HN68158 5.292 7.227 16.588 -0.7749 -0.1797 0.0140 87VAL CA68159 5.324 7.292 16.394 0.9560 -0.0338 0.5383 87VAL HA68160 5.305 7.394 16.361 -3.4918 -0.6759 0.4750 87VAL CB68161 5.473 7.273 16.414 -0.5997 0.5720 0.0002 87VAL HB68162 5.483 7.177 16.469 -2.1045 -0.0954 -0.8488 87VAL CG168163 5.555 7.282 16.280 0.3806 0.4077 0.2627 87VAL HG1168164 5.543 7.185 16.228 0.6044 1.8628 -2.7011 87VAL HG1268165 5.666 7.285 16.290 0.2924 1.7628 0.9859 87VAL HG1368166 5.515 7.363 16.216 -1.3177 0.6968 1.6342 87VAL CG268167 5.519 7.389 16.508 0.5345 -0.6042 -0.3137 87VAL HG2168168 5.626 7.360 16.518 0.6419 -0.8142 -1.8499 87VAL HG2268169 5.471 7.379 16.608 -2.0196 1.9599 -1.1664 87VAL HG2368170 5.503 7.491 16.467 -0.9549 -1.3999 -1.8017 87VAL C68171 5.273 7.213 16.270 0.4329 -0.4162 -0.3322 87VAL O68172 5.241 7.263 16.159 -0.0392 0.3023 -0.3964 88TYR N68173 5.243 7.081 16.287 0.4595 0.0790 -0.0023 88TYR HN68174 5.249 7.038 16.377 -0.4365 0.1298 0.0825 88TYR CA68175 5.188 6.997 16.183 0.1807 0.5177 -0.0362 88TYR HA68176 5.256 7.002 16.100 -1.2031 1.3187 -1.1634 88TYR CB68177 5.175 6.850 16.231 -0.4843 -0.2988 -0.3047 88TYR HB168178 5.118 6.845 16.326 0.8253 -1.8206 0.4489 88TYR HB268179 5.274 6.810 16.262 -0.2183 1.7863 1.7897 88TYR CG68180 5.106 6.750 16.135 -0.7754 0.3176 0.4571 88TYR CD168181 5.182 6.692 16.030 -0.6243 0.9051 -0.9088 88TYR HD168182 5.285 6.720 16.012 -0.3585 2.2301 2.0061 88TYR CE168183 5.117 6.603 15.951 0.3294 0.1422 0.2359 88TYR HE168184 5.179 6.576 15.866 2.5904 2.6633 0.9505 88TYR CZ68185 4.978 6.573 15.959 0.1685 -0.7427 -0.8835 88TYR OH68186 4.919 6.496 15.863 -0.3721 0.4044 0.4131 88TYR HH68187 4.956 6.503 15.774 -0.2788 -3.6234 -0.0460 88TYR CD268188 4.971 6.713 16.154 -0.2188 -0.0417 -0.8812 88TYR HD268189 4.911 6.749 16.236 0.1446 -1.1295 -0.1160 88TYR CE268190 4.906 6.631 16.061 -0.7042 -0.6313 0.3583 88TYR HE268191 4.801 6.603 16.067 -0.7308 -0.3939 1.2634 88TYR C68192 5.063 7.043 16.117 0.2934 -0.2710 -0.1014 88TYR O68193 5.048 7.053 15.992 -0.0209 0.2065 -0.2995 89CYS N68194 4.967 7.085 16.201 0.5454 -1.0079 0.2996 89CYS HN68195 4.979 7.091 16.300 0.9914 0.6144 0.1818 89CYS CA68196 4.844 7.146 16.157 0.4603 0.6760 -0.5480 89CYS HA68197 4.810 7.081 16.078 0.8761 0.8422 -0.8710 89CYS CB68198 4.744 7.163 16.272 0.6665 0.3849 -0.6628 89CYS HB168199 4.649 7.208 16.235 -0.7992 -0.9737 1.2169 89CYS HB268200 4.795 7.209 16.359 0.2865 -3.6298 1.9819 89CYS SG68201 4.704 6.995 16.346 0.0118 0.0872 0.4796 89CYS HG168202 4.795 6.984 16.443 -1.3087 -0.0630 1.7386 89CYS C68203 4.863 7.287 16.093 -0.4047 1.1401 0.1233 89CYS O68204 4.786 7.330 16.005 -0.3102 -0.5315 -0.0901 90THR N68205 4.966 7.370 16.132 -0.1920 -0.1479 -0.3896 90THR HN68206 5.039 7.329 16.184 1.2217 0.9833 -1.3990 90THR CA68207 4.971 7.513 16.092 -0.8057 0.3330 -0.8643 90THR HA68208 4.887 7.537 16.029 -0.1286 -1.6887 -2.6751 90THR CB68209 4.969 7.620 16.197 0.2983 1.1076 -0.6210 90THR HB68210 4.996 7.720 16.156 3.8086 1.1679 1.4956 90THR OG168211 5.061 7.585 16.299 -0.2464 0.3375 -0.4345 90THR HG168212 5.023 7.504 16.335 -1.1266 0.4243 -1.1336 90THR CG268213 4.829 7.615 16.255 0.6189 0.0405 -0.6076 90THR HG2168214 4.823 7.702 16.324 1.4046 0.0170 -0.5048 90THR HG2268215 4.809 7.520 16.308 -0.0097 -2.0276 -4.2183 90THR HG2368216 4.750 7.636 16.179 0.3475 1.7015 0.0864 90THR C68217 5.079 7.545 15.993 0.6053 1.4541 0.0145 90THR O68218 5.090 7.649 15.930 0.1538 -0.0877 -0.2789 91ALA N68219 5.170 7.451 15.960 0.7412 -0.0193 -0.5907 91ALA HN68220 5.172 7.361 16.004 1.2177 0.2320 -0.0899 91ALA CA68221 5.278 7.473 15.873 0.0836 0.3097 0.6068 91ALA HA68222 5.341 7.556 15.903 2.6228 -1.1820 -0.2726 91ALA CB68223 5.367 7.354 15.870 -0.4838 1.1358 0.3865 91ALA HB168224 5.444 7.373 15.792 -1.1907 2.3540 -0.0261 91ALA HB268225 5.316 7.258 15.843 3.1687 -1.2932 1.3398 91ALA HB368226 5.405 7.324 15.970 0.0032 0.5316 0.0320 91ALA C68227 5.226 7.498 15.730 -0.7454 -0.0387 0.6425 91ALA O68228 5.279 7.586 15.663 -0.6391 0.6770 0.1174 92GLY N68229 5.117 7.431 15.686 -0.7453 -0.1804 0.0663 92GLY HN68230 5.076 7.360 15.743 -1.2977 1.3619 1.6870 92GLY CA68231 5.048 7.453 15.555 -1.0385 0.7579 0.3763 92GLY HA168232 4.984 7.368 15.539 0.3990 -0.0119 -1.7008 92GLY HA268233 5.123 7.467 15.480 0.4210 2.3997 2.0459 92GLY C68234 4.963 7.579 15.546 -0.8754 0.3806 -0.0124 92GLY O68235 4.923 7.615 15.435 -0.0590 0.7891 0.0279 93ILE N68236 4.946 7.656 15.662 -0.6379 0.3538 0.3649 93ILE HN68237 4.997 7.627 15.742 3.5308 0.3950 -2.0082 93ILE CA68238 4.879 7.782 15.671 0.7762 0.1179 -0.2203 93ILE HA68239 4.827 7.804 15.579 -1.0237 -0.2554 0.6385 93ILE CB68240 4.772 7.780 15.782 0.8509 0.3902 -0.1744 93ILE HB68241 4.816 7.772 15.884 -1.7318 1.5916 1.1391 93ILE CG268242 4.694 7.913 15.779 0.0402 -0.4601 0.1826 93ILE HG2168243 4.751 7.989 15.837 -0.6368 2.0692 -2.2675 93ILE HG2268244 4.595 7.904 15.828 -0.1528 1.3860 0.2077 93ILE HG2368245 4.665 7.935 15.674 -1.0127 1.6672 0.8665 93ILE CG168246 4.672 7.656 15.765 -0.0285 0.0187 0.2975 93ILE HG1168247 4.606 7.637 15.852 -2.6618 0.1237 -1.5391 93ILE HG1268248 4.734 7.564 15.756 0.9608 0.6584 0.3916 93ILE CD68249 4.575 7.664 15.639 0.2593 -0.1615 0.1347 93ILE HD168250 4.498 7.586 15.655 -1.0356 0.4361 -2.6692 93ILE HD268251 4.632 7.654 15.544 2.5890 0.0680 1.4205 93ILE HD368252 4.515 7.756 15.625 -2.6826 -2.3068 -2.8132 93ILE C68253 4.963 7.905 15.696 -0.1604 0.0733 0.0400 93ILE O68254 4.955 7.999 15.623 0.6758 -0.0001 -0.2500 94SER N68255 5.064 7.894 15.793 0.3416 -0.2494 -0.4919 94SER HN68256 5.075 7.814 15.851 1.0015 0.6602 0.6812 94SER CA68257 5.140 8.004 15.840 0.2638 0.0243 -0.1717 94SER HA68258 5.135 8.085 15.768 1.2632 -0.6176 -0.9823 94SER CB68259 5.085 8.044 15.977 0.1943 1.0696 -0.2397 94SER HB168260 4.982 8.078 15.953 0.2417 0.2658 -1.7104 94SER HB268261 5.131 8.136 16.019 -0.3828 2.3415 -2.2720 94SER OG68262 5.082 7.935 16.074 -0.0502 0.2564 -0.3046 94SER HG168263 5.123 7.959 16.157 -1.8810 -0.3969 0.8581 94SER C68264 5.289 7.984 15.841 0.5392 -0.0076 0.0559 94SER O68265 5.362 8.074 15.871 -0.3662 -0.1209 0.5647 95GLY N68266 5.337 7.864 15.801 -0.4832 0.0767 0.1173 95GLY HN68267 5.281 7.801 15.747 0.1020 0.7213 -1.3069 95GLY CA68268 5.466 7.814 15.829 -0.7189 0.1888 -0.1442 95GLY HA168269 5.540 7.892 15.820 1.1824 -1.5251 -0.0553 95GLY HA268270 5.478 7.729 15.764 1.0755 -0.2155 0.6669 95GLY C68271 5.482 7.765 15.977 0.1925 0.1091 0.3716 95GLY O68272 5.594 7.739 16.019 -0.1657 -0.2787 -0.3770 96GLY N68273 5.373 7.758 16.057 -0.2863 -0.6775 0.3024 96GLY HN68274 5.288 7.791 16.017 0.8632 -0.2495 -1.9826 96GLY CA68275 5.377 7.698 16.192 0.1852 0.6993 0.2130 96GLY HA168276 5.418 7.599 16.179 -0.5962 0.7174 -3.3027 96GLY HA268277 5.275 7.701 16.227 0.0047 -0.0033 -0.2267 96GLY C68278 5.456 7.771 16.297 -0.0924 0.4376 -0.2305 96GLY O68279 5.549 7.709 16.345 0.1773 -0.2640 -0.3073 97HSD N68280 5.434 7.899 16.335 -0.0581 0.1307 0.0861 97HSD HN68281 5.345 7.940 16.317 0.1071 -0.1912 -1.7111 97HSD CA68282 5.542 7.975 16.395 -0.1441 -0.1943 0.8570 97HSD HA68283 5.639 7.935 16.366 0.3628 1.8783 -0.4912 97HSD CB68284 5.553 8.123 16.338 -0.5215 -0.0753 -0.2554 97HSD HB168285 5.613 8.179 16.413 2.0225 -2.7911 -0.0829 97HSD HB268286 5.448 8.161 16.334 -1.0223 -1.0104 2.0507 97HSD ND168287 5.610 8.059 16.113 -0.2806 0.4150 0.4431 97HSD HD168288 5.565 7.970 16.119 -0.0522 0.0103 -2.4672 97HSD CG68289 5.623 8.150 16.211 0.2169 0.5405 -0.0991 97HSD CE168290 5.694 8.099 16.015 0.1614 -0.0211 0.0528 97HSD HE168291 5.712 8.050 15.919 -0.9900 0.2910 -0.3353 97HSD NE268292 5.757 8.209 16.044 -0.1259 0.3248 0.1539 97HSD CD268293 5.724 8.240 16.169 -0.6792 -0.3772 0.5972 97HSD HD268294 5.765 8.330 16.212 1.0926 -0.1105 -1.5056 97HSD C68295 5.544 7.979 16.546 -0.3749 0.6111 0.7269 97HSD O68296 5.635 7.938 16.616 0.0862 -0.1943 0.4416 98ILE N68297 5.432 8.018 16.601 -0.6706 1.1127 -0.3527 98ILE HN68298 5.363 8.058 16.541 -0.4238 1.8928 -0.1198 98ILE CA68299 5.387 7.996 16.744 0.0038 -0.8674 0.2077 98ILE HA68300 5.291 8.043 16.763 0.6024 -0.2510 1.8840 98ILE CB68301 5.359 7.850 16.791 0.0026 0.6178 1.0428 98ILE HB68302 5.453 7.791 16.798 -0.4605 -0.9584 -3.1658 98ILE CG268303 5.283 7.843 16.924 0.1159 -0.2870 -0.1685 98ILE HG2168304 5.187 7.898 16.918 -0.0793 -0.7326 -1.4007 98ILE HG2268305 5.337 7.872 17.017 0.5710 -0.2652 -0.4354 98ILE HG2368306 5.254 7.736 16.933 0.9453 -0.3978 1.6244 98ILE CG168307 5.283 7.769 16.681 -0.4928 0.1975 -0.1269 98ILE HG1168308 5.253 7.674 16.729 -3.0813 0.2595 -1.4169 98ILE HG1268309 5.355 7.737 16.602 0.5210 0.3824 0.7017 98ILE CD68310 5.162 7.832 16.610 -0.0519 -0.4262 0.2050 98ILE HD168311 5.198 7.916 16.547 -0.0682 -0.7674 -0.2718 98ILE HD268312 5.087 7.860 16.687 0.1306 -2.6461 1.2651 98ILE HD368313 5.114 7.754 16.547 0.8660 -1.8675 1.2453 98ILE C68314 5.470 8.079 16.845 -0.3827 0.0261 -0.7038 98ILE O68315 5.441 8.088 16.965 -0.2404 0.1513 -0.2731 99ASN N68316 5.576 8.148 16.795 -0.2845 0.5981 0.3511 99ASN HN68317 5.601 8.147 16.698 0.8328 1.0413 0.6123 99ASN CA68318 5.670 8.208 16.879 -0.3972 0.1558 -0.1063 99ASN HA68319 5.617 8.224 16.972 0.2757 0.9869 0.1492 99ASN CB68320 5.783 8.092 16.902 0.9484 0.0582 0.4601 99ASN HB168321 5.821 8.052 16.806 1.3790 -0.0019 0.6539 99ASN HB268322 5.733 8.001 16.941 0.3245 -0.0405 -0.5549 99ASN CG68323 5.891 8.123 17.005 -0.1045 -0.2375 -0.1352 99ASN OD168324 5.903 8.237 17.049 -0.4682 -0.0330 -0.5650 99ASN ND268325 5.952 8.018 17.066 -0.1280 0.0245 -0.0486 99ASN HD2168326 6.008 8.042 17.145 -0.1220 2.4445 -0.6842 99ASN HD2268327 5.948 7.922 17.041 1.1858 0.6087 -3.0650 99ASN C68328 5.734 8.330 16.819 0.2271 -0.1408 0.0767 99ASN O68329 5.770 8.328 16.698 0.2800 0.0863 -0.7035 100PRO N68330 5.757 8.440 16.892 0.2538 0.0273 0.4792 100PRO CD68331 5.664 8.487 16.995 0.2329 0.8382 -0.2277 100PRO HD168332 5.702 8.439 17.088 -0.8933 0.2391 -0.0558 100PRO HD268333 5.558 8.459 16.977 -0.1437 2.2835 -0.3784 100PRO CA68334 5.819 8.561 16.840 -0.3228 -0.3755 1.1382 100PRO HA68335 5.766 8.590 16.750 -2.0677 0.4708 2.3647 100PRO CB68336 5.815 8.661 16.957 0.0517 0.6814 -0.5183 100PRO HB168337 5.837 8.767 16.935 -1.7526 0.9574 -1.2108 100PRO HB268338 5.869 8.620 17.045 -1.1072 0.3262 0.0500 100PRO CG68339 5.674 8.638 16.997 -0.8261 -0.0173 -0.3559 100PRO HG168340 5.655 8.680 17.098 -2.2843 2.5352 -1.5940 100PRO HG268341 5.599 8.671 16.922 0.0261 -0.3131 -1.3639 100PRO C68342 5.967 8.538 16.799 0.0139 0.0271 -0.0593 100PRO O68343 6.013 8.594 16.700 0.6628 0.0440 0.2200 101ALA N68344 6.032 8.450 16.880 -0.3118 0.3654 0.1629 101ALA HN68345 5.982 8.404 16.953 0.8710 -1.7159 -0.2646 101ALA CA68346 6.177 8.419 16.867 -0.6012 0.1230 -0.2375 101ALA HA68347 6.222 8.517 16.868 -0.9736 0.3072 1.0473 101ALA CB68348 6.234 8.330 16.982 -0.3256 -0.4029 0.4265 101ALA HB168349 6.194 8.357 17.082 0.3957 0.0757 0.5987 101ALA HB268350 6.345 8.344 16.984 -0.2733 -0.8958 1.1940 101ALA HB368351 6.217 8.222 16.964 0.1388 -0.2707 -0.9826 101ALA C68352 6.204 8.343 16.737 -0.1713 -0.5051 -0.8805 101ALA O68353 6.304 8.375 16.663 1.1193 -0.2223 0.1024 102VAL N68354 6.122 8.244 16.707 0.2081 -0.6038 0.6502 102VAL HN68355 6.062 8.223 16.784 0.6728 -2.1802 0.6065 102VAL CA68356 6.118 8.177 16.582 0.2516 0.3136 0.0091 102VAL HA68357 6.220 8.148 16.561 -0.3127 -2.1868 0.3174 102VAL CB68358 6.027 8.051 16.592 0.0225 -0.2598 0.2613 102VAL HB68359 5.927 8.078 16.632 0.4989 -1.1488 2.1875 102VAL CG168360 6.011 7.994 16.451 0.3333 0.7239 0.4005 102VAL HG1168361 5.937 8.056 16.398 -1.6195 -0.4087 1.6608 102VAL HG1268362 5.976 7.889 16.459 1.5562 0.2619 -0.1533 102VAL HG1368363 6.108 8.004 16.399 -0.3332 0.3596 -0.9460 102VAL CG268364 6.097 7.938 16.685 0.0075 0.5544 0.1703 102VAL HG2168365 6.176 7.888 16.625 0.2327 0.4847 0.5260 102VAL HG2268366 6.005 7.885 16.718 0.6109 -0.2380 0.6044 102VAL HG2368367 6.144 7.989 16.771 0.4312 1.4573 -0.5726 102VAL C68368 6.098 8.271 16.465 -0.0670 -0.3152 0.4284 102VAL O68369 6.164 8.258 16.360 -0.4203 -0.7173 0.0066 103THR N68370 6.000 8.363 16.482 -0.5519 0.2401 -0.4994 103THR HN68371 5.951 8.362 16.570 -0.9144 -0.8840 -0.6943 103THR CA68372 5.959 8.450 16.378 0.0521 0.0466 0.5476 103THR HA68373 5.937 8.397 16.286 0.1263 0.5956 0.2097 103THR CB68374 5.827 8.521 16.416 0.3802 -0.4861 0.0770 103THR HB68375 5.857 8.583 16.503 0.0026 0.3148 -0.3383 103THR OG168376 5.716 8.433 16.447 -0.5342 -0.1464 0.4516 103THR HG168377 5.744 8.391 16.529 0.2488 -0.5159 0.0186 103THR CG268378 5.770 8.609 16.301 0.6783 -0.0039 -0.4941 103THR HG2168379 5.680 8.659 16.344 0.2982 0.1976 -1.4996 103THR HG2268380 5.739 8.556 16.208 -1.1372 0.4772 -0.2082 103THR HG2368381 5.844 8.683 16.266 0.7690 0.4442 0.5904 103THR C68382 6.074 8.551 16.348 0.4445 -0.2396 -0.3564 103THR O68383 6.104 8.581 16.237 -0.2417 -0.2654 -0.4401 104PHE N68384 6.140 8.599 16.459 -0.5622 0.6854 0.3231 104PHE HN68385 6.098 8.573 16.545 0.3255 -1.2524 0.2117 104PHE CA68386 6.255 8.688 16.453 0.3393 0.7386 -0.2587 104PHE HA68387 6.225 8.777 16.400 -1.1776 -0.0033 -0.7429 104PHE CB68388 6.301 8.723 16.592 -0.6241 0.0258 -0.3798 104PHE HB168389 6.342 8.638 16.650 1.1800 0.1756 -1.3715 104PHE HB268390 6.214 8.765 16.647 0.1181 1.4094 -0.2168 104PHE CG68391 6.403 8.830 16.594 -0.5902 -1.0323 -0.4072 104PHE CD168392 6.377 8.956 16.532 -0.7813 -0.4695 0.4303 104PHE HD168393 6.286 8.969 16.475 -0.9242 -2.2517 0.2141 104PHE CE168394 6.472 9.064 16.538 -0.1636 0.0080 0.0327 104PHE HE168395 6.448 9.149 16.475 -1.5158 -0.6661 -0.3878 104PHE CZ68396 6.595 9.040 16.599 -0.1183 -0.2595 -0.1135 104PHE HZ68397 6.672 9.116 16.594 -0.0501 -0.2745 0.6511 104PHE CD268398 6.527 8.810 16.651 -0.8611 0.2416 -0.7755 104PHE HD268399 6.550 8.718 16.702 -1.2039 0.5968 0.0424 104PHE CE268400 6.626 8.915 16.654 0.0358 -0.4108 -0.0975 104PHE HE268401 6.725 8.896 16.694 -0.1036 -3.0194 -0.8390 104PHE C68402 6.373 8.624 16.375 -0.2884 -0.7286 -0.4898 104PHE O68403 6.435 8.690 16.294 -0.0515 0.4371 -0.1956 105GLY N68404 6.405 8.498 16.401 -1.0715 0.1549 0.0316 105GLY HN68405 6.345 8.452 16.466 -0.5829 0.4205 0.6871 105GLY CA68406 6.528 8.447 16.347 0.3807 0.0847 0.2482 105GLY HA168407 6.556 8.359 16.403 2.6568 0.4036 -0.2782 105GLY HA268408 6.597 8.530 16.346 -1.1531 1.3979 0.2159 105GLY C68409 6.511 8.407 16.203 0.4216 -0.0159 0.2943 105GLY O68410 6.607 8.414 16.127 0.5472 0.2976 0.0216 106LEU N68411 6.386 8.364 16.173 0.3332 0.8292 -0.1905 106LEU HN68412 6.326 8.352 16.251 0.5387 -2.3958 -0.3892 106LEU CA68413 6.334 8.344 16.037 -0.7994 -0.6114 0.4966 106LEU HA68414 6.419 8.297 15.989 1.3019 2.5971 0.8239 106LEU CB68415 6.202 8.266 16.035 0.6983 0.8916 0.2339 106LEU HB168416 6.147 8.263 15.939 -1.0217 -1.5015 1.1972 106LEU HB268417 6.140 8.329 16.103 1.5480 1.3030 0.6474 106LEU CG68418 6.203 8.118 16.091 0.1799 -0.1874 1.5960 106LEU HG68419 6.260 8.116 16.186 0.9828 -1.7778 1.1236 106LEU CD168420 6.060 8.070 16.130 -0.4819 0.3672 0.7794 106LEU HD1168421 6.037 8.121 16.226 0.4294 0.7999 0.7760 106LEU HD1268422 6.060 7.961 16.149 -0.2878 0.5392 1.8387 106LEU HD1368423 5.982 8.097 16.055 0.6687 -1.1782 -1.0576 106LEU CD268424 6.263 8.021 15.981 0.3923 0.2742 -0.4135 106LEU HD2168425 6.255 7.914 16.012 -0.5997 -0.0620 -1.7027 106LEU HD2268426 6.369 8.037 15.952 0.8246 -1.5712 -0.0100 106LEU HD2368427 6.191 8.033 15.897 -1.9868 -0.7139 1.3510 106LEU C68428 6.325 8.470 15.952 0.2240 -0.2052 -0.2790 106LEU O68429 6.361 8.471 15.833 0.7268 -0.3393 0.8672 107LEU N68430 6.268 8.571 16.009 0.5756 0.0262 0.6199 107LEU HN68431 6.215 8.566 16.093 0.2906 2.4212 0.6224 107LEU CA68432 6.262 8.707 15.954 0.0674 0.1436 0.3324 107LEU HA68433 6.212 8.714 15.858 3.1297 0.5173 -1.3758 107LEU CB68434 6.192 8.796 16.062 0.5443 -0.0598 0.5745 107LEU HB168435 6.229 8.780 16.165 -1.9835 2.6140 2.0312 107LEU HB268436 6.085 8.771 16.075 0.2390 0.6821 -0.3858 107LEU CG68437 6.209 8.949 16.039 0.3481 0.0743 -0.1814 107LEU HG68438 6.316 8.975 16.025 0.1163 0.4675 -1.2893 107LEU CD168439 6.137 8.984 15.911 -0.0001 -0.3506 0.6487 107LEU HD1168440 6.129 9.093 15.896 -0.5214 -0.5269 -0.4390 107LEU HD1268441 6.036 8.936 15.902 -0.2460 -0.0508 1.6887 107LEU HD1368442 6.189 8.939 15.824 1.0117 -1.3169 1.7153 107LEU CD268443 6.165 9.036 16.157 -0.2146 -0.0608 -0.1248 107LEU HD2168444 6.237 9.026 16.241 -1.1936 -2.1973 0.5329 107LEU HD2268445 6.060 9.010 16.183 -0.6578 0.8762 -0.9126 107LEU HD2368446 6.164 9.143 16.127 -0.3042 0.5496 1.8693 107LEU C68447 6.398 8.759 15.919 -0.7721 -0.2468 -0.3272 107LEU O68448 6.415 8.806 15.803 0.3350 0.0277 -0.1090 108LEU N68449 6.504 8.752 16.002 0.3556 -0.0213 -0.7178 108LEU HN68450 6.486 8.723 16.096 3.0667 -2.2493 -0.7630 108LEU CA68451 6.636 8.803 15.973 0.8987 0.1166 0.3537 108LEU HA68452 6.620 8.908 15.954 -1.6346 0.0226 1.5429 108LEU CB68453 6.724 8.789 16.101 0.2932 0.2664 -0.6450 108LEU HB168454 6.832 8.808 16.084 0.0372 1.6104 -0.8905 108LEU HB268455 6.725 8.681 16.126 0.4847 0.2060 -0.9053 108LEU CG68456 6.694 8.880 16.218 0.1421 0.3298 0.2867 108LEU HG68457 6.587 8.866 16.245 -0.0709 1.8557 0.3235 108LEU CD168458 6.788 8.833 16.335 0.3660 -0.0302 0.6147 108LEU HD1168459 6.759 8.731 16.366 0.3918 -0.0647 0.5243 108LEU HD1268460 6.758 8.892 16.425 1.1223 -1.6214 1.9828 108LEU HD1368461 6.897 8.844 16.316 0.6442 -0.3374 1.9360 108LEU CD268462 6.712 9.026 16.183 0.6041 -0.2166 0.4622 108LEU HD2168463 6.817 9.045 16.152 0.4158 -0.9295 -0.6931 108LEU HD2268464 6.715 9.107 16.258 0.8115 2.1032 -1.8958 108LEU HD2368465 6.636 9.068 16.113 1.8282 1.3970 0.0586 108LEU C68466 6.699 8.736 15.857 0.0368 -0.3645 0.7466 108LEU O68467 6.779 8.793 15.790 -0.8177 -0.3877 0.4405 109ALA N68468 6.666 8.607 15.839 0.4971 -0.0390 -0.7561 109ALA HN68469 6.614 8.565 15.913 2.2910 -0.1130 0.5291 109ALA CA68470 6.713 8.520 15.731 -0.2612 0.1741 0.6887 109ALA HA68471 6.802 8.570 15.695 -0.9760 0.2145 -1.0947 109ALA CB68472 6.717 8.366 15.776 -0.2523 0.4626 0.1728 109ALA HB168473 6.792 8.345 15.855 0.9045 -0.9875 -1.2520 109ALA HB268474 6.739 8.298 15.691 1.3648 -1.6811 2.2038 109ALA HB368475 6.618 8.341 15.821 -1.2033 0.0370 -1.9941 109ALA C68476 6.612 8.516 15.616 0.2528 0.1890 0.4206 109ALA O68477 6.619 8.437 15.520 0.0615 -0.5172 -0.0609 110ARG N68478 6.509 8.602 15.626 0.1749 -0.1838 0.0898 110ARG HN68479 6.512 8.659 15.708 0.4913 1.2219 -0.8584 110ARG CA68480 6.430 8.646 15.516 0.1197 -0.1365 0.3337 110ARG HA68481 6.381 8.733 15.558 0.5203 0.7435 -0.9503 110ARG CB68482 6.514 8.681 15.395 -0.0854 0.1229 -0.2124 110ARG HB168483 6.441 8.710 15.316 -0.2384 -2.1570 -0.9828 110ARG HB268484 6.573 8.591 15.367 -0.8629 -0.0531 -1.3867 110ARG CG68485 6.600 8.812 15.407 0.7996 -0.0454 -0.8453 110ARG HG168486 6.674 8.789 15.487 0.5421 -2.0098 -1.1297 110ARG HG268487 6.529 8.897 15.423 0.0098 -0.4736 -1.9828 110ARG CD68488 6.679 8.861 15.290 0.1470 -0.5894 0.2527 110ARG HD168489 6.625 8.911 15.207 1.2214 2.6183 1.3574 110ARG HD268490 6.734 8.777 15.242 -0.3627 -0.4078 -0.6924 110ARG NE68491 6.770 8.968 15.339 -0.2417 -0.0518 1.1244 110ARG HE68492 6.747 9.003 15.430 1.1491 0.9434 1.1302 110ARG CZ68493 6.885 8.994 15.275 -0.2332 0.1594 -0.5859 110ARG NH168494 6.981 9.053 15.347 -0.2936 -0.2243 -0.2508 110ARG HH1168495 6.967 9.057 15.446 -0.9465 -2.2435 -0.2201 110ARG HH1268496 7.078 9.048 15.324 0.1909 -3.2163 1.8217 110ARG NH268497 6.904 8.960 15.149 0.1998 -0.4849 -0.5699 110ARG HH2168498 6.848 8.900 15.093 0.1170 -3.1751 2.1283 110ARG HH2268499 6.978 9.005 15.099 -0.5838 -0.1961 -1.5132 110ARG C68500 6.315 8.554 15.484 -0.2933 0.1642 -0.2531 110ARG O68501 6.268 8.558 15.376 -0.0320 -0.0680 -0.4751 111LYS N68502 6.274 8.465 15.574 -0.4340 0.3250 0.3917 111LYS HN68503 6.331 8.454 15.655 0.8651 2.2602 -0.2062 111LYS CA68504 6.174 8.373 15.546 -0.4406 -0.9725 -0.0267 111LYS HA68505 6.165 8.357 15.440 -0.5287 0.4238 -0.2471 111LYS CB68506 6.188 8.243 15.625 -0.0981 0.1867 -0.6697 111LYS HB168507 6.110 8.167 15.602 0.6134 -0.9953 0.6945 111LYS HB268508 6.177 8.270 15.732 -3.9444 -0.0975 -0.8647 111LYS CG68509 6.322 8.170 15.610 0.6649 -0.5577 -0.4415 111LYS HG168510 6.330 8.080 15.675 1.6888 0.0395 0.2737 111LYS HG268511 6.390 8.253 15.637 -0.0780 -0.6777 2.1027 111LYS CD68512 6.344 8.130 15.457 0.9937 0.4274 -0.5575 111LYS HD168513 6.307 8.209 15.388 -1.2813 -0.5156 -0.5046 111LYS HD268514 6.284 8.037 15.445 0.6747 0.8003 -2.0658 111LYS CE68515 6.490 8.090 15.430 -0.1723 -0.2577 0.4441 111LYS HE168516 6.533 8.007 15.491 2.4280 1.2108 0.7821 111LYS HE268517 6.555 8.179 15.450 -0.8154 0.0437 1.2378 111LYS NZ68518 6.508 8.063 15.285 0.4514 -0.1978 -0.5767 111LYS HZ168519 6.590 8.000 15.278 -0.6423 -1.7150 -0.3005 111LYS HZ268520 6.515 8.147 15.224 1.9097 -0.6970 -1.1320 111LYS HZ368521 6.436 7.996 15.248 -0.2485 -1.6054 2.9312 111LYS C68522 6.037 8.431 15.584 0.1813 -0.8785 -0.4998 111LYS O68523 5.937 8.366 15.565 -0.4051 -0.1933 -0.0395 112VAL N68524 6.030 8.554 15.638 -0.5826 -0.0371 0.0580 112VAL HN68525 6.108 8.617 15.636 -0.0990 -0.6191 0.2039 112VAL CA68526 5.910 8.617 15.675 -0.7037 0.0521 0.2548 112VAL HA68527 5.827 8.579 15.617 -0.8140 1.3187 -0.4690 112VAL CB68528 5.894 8.606 15.826 -0.5390 -0.1472 0.2519 112VAL HB68529 5.954 8.679 15.883 -0.4934 0.9047 -1.0748 112VAL CG168530 5.747 8.628 15.861 0.5629 0.4255 -0.1773 112VAL HG1168531 5.734 8.612 15.970 0.3637 1.5221 -0.0329 112VAL HG1268532 5.689 8.552 15.804 0.7734 -0.5210 0.8249 112VAL HG1368533 5.714 8.731 15.835 -0.7395 0.1387 0.2513 112VAL CG268534 5.929 8.466 15.880 0.3493 0.1346 0.1869 112VAL HG2168535 5.883 8.381 15.825 1.8591 0.1778 -1.2122 112VAL HG2268536 5.892 8.461 15.985 -0.2244 0.9713 0.0379 112VAL HG2368537 6.039 8.447 15.888 0.4248 0.6494 0.4192 112VAL C68538 5.933 8.764 15.645 0.0443 0.0300 -0.6726 112VAL O68539 6.042 8.821 15.652 -0.5916 -0.4549 -0.0633 113SER N68540 5.832 8.836 15.596 -0.0869 0.2421 0.3458 113SER HN68541 5.741 8.799 15.580 -0.2252 -1.0730 3.4768 113SER CA68542 5.849 8.984 15.586 0.4755 0.3201 0.4116 113SER HA68543 5.944 9.005 15.539 -0.0725 -0.7058 -1.2455 113SER CB68544 5.756 9.054 15.485 0.0315 -0.3524 -0.2595 113SER HB168545 5.763 9.000 15.388 -0.1358 0.5959 -0.8109 113SER HB268546 5.799 9.155 15.468 1.0774 -0.9159 -1.0850 113SER OG68547 5.620 9.069 15.525 -0.4383 -0.0757 0.0658 113SER HG168548 5.561 9.024 15.463 -0.3519 -0.7588 0.4718 113SER C68549 5.846 9.055 15.717 -0.1264 -0.0828 0.1155 113SER O68550 5.797 9.000 15.812 -0.3953 0.0242 0.6684 114LEU N68551 5.895 9.177 15.726 0.8292 -0.1583 0.1250 114LEU HN68552 5.953 9.230 15.665 -0.7962 1.7964 0.1964 114LEU CA68553 5.867 9.254 15.843 0.5007 -0.5617 -0.1735 114LEU HA68554 5.886 9.198 15.934 -1.9706 -0.9515 0.1684 114LEU CB68555 5.938 9.388 15.842 -0.7936 -0.5584 0.1758 114LEU HB168556 5.898 9.454 15.763 -0.1638 0.4583 0.6852 114LEU HB268557 6.043 9.371 15.810 -0.7916 1.9416 -1.3614 114LEU CG68558 5.942 9.467 15.968 -0.7467 -0.7639 0.4857 114LEU HG68559 5.838 9.484 16.003 -0.6147 -2.4089 1.7987 114LEU CD168560 6.011 9.393 16.091 -0.9976 0.0113 -0.0129 114LEU HD1168561 6.006 9.457 16.182 -0.2322 1.1120 -0.7204 114LEU HD1268562 6.117 9.382 16.059 -1.4663 -0.3285 -1.5729 114LEU HD1368563 5.962 9.294 16.100 0.6279 -1.1086 -2.2982 114LEU CD268564 5.997 9.608 15.944 0.2404 0.4856 0.1395 114LEU HD2168565 5.991 9.675 16.032 1.0734 2.6125 -1.3353 114LEU HD2268566 5.939 9.649 15.859 -2.4950 0.2634 1.7860 114LEU HD2368567 6.104 9.601 15.914 0.3883 -0.5550 0.8505 114LEU C68568 5.721 9.281 15.866 0.4292 -0.0307 0.2526 114LEU O68569 5.669 9.269 15.975 0.1365 0.1842 -0.1696 115ILE N68570 5.638 9.314 15.760 0.1091 -0.0765 0.6316 115ILE HN68571 5.666 9.328 15.666 -0.4154 0.4080 0.5467 115ILE CA68572 5.504 9.344 15.785 0.3091 -0.6456 -0.0342 115ILE HA68573 5.507 9.405 15.874 -0.1916 1.2948 -1.2917 115ILE CB68574 5.436 9.433 15.680 0.8667 -0.2639 -0.2138 115ILE HB68575 5.504 9.516 15.650 -0.2944 1.5403 1.8585 115ILE CG268576 5.411 9.349 15.553 -0.4670 0.7035 0.1805 115ILE HG2168577 5.338 9.267 15.563 0.4494 -0.1178 0.2629 115ILE HG2268578 5.509 9.308 15.520 -0.4176 2.0096 -1.4436 115ILE HG2368579 5.375 9.412 15.469 0.3072 -0.5479 -1.1375 115ILE CG168580 5.306 9.501 15.733 1.0410 -0.3885 -0.1661 115ILE HG1168581 5.300 9.499 15.844 1.2820 0.7009 -0.1300 115ILE HG1268582 5.227 9.430 15.700 0.6876 0.5777 -1.4691 115ILE CD68583 5.263 9.642 15.686 0.4724 0.1711 -0.3683 115ILE HD168584 5.307 9.655 15.584 1.4876 -3.7291 -0.5898 115ILE HD268585 5.313 9.717 15.752 1.0915 -0.8264 0.3150 115ILE HD368586 5.153 9.656 15.696 0.2991 0.0163 -1.8264 115ILE C68587 5.419 9.219 15.825 -0.5011 -0.2806 0.5577 115ILE O68588 5.327 9.235 15.900 -0.3489 -0.4618 -0.0343 116ARG N68589 5.463 9.098 15.781 -0.0580 -0.0748 0.6140 116ARG HN68590 5.536 9.089 15.714 1.5466 1.8095 1.9822 116ARG CA68591 5.406 8.980 15.836 0.3019 -0.4324 -0.1425 116ARG HA68592 5.298 8.984 15.843 -0.0012 -2.6403 -2.1821 116ARG CB68593 5.425 8.859 15.742 0.0063 -0.7586 0.1294 116ARG HB168594 5.532 8.838 15.717 -0.3948 -2.0544 -0.6063 116ARG HB268595 5.382 8.885 15.643 0.6924 0.4553 0.1323 116ARG CG68596 5.365 8.726 15.792 -1.0800 1.0929 -0.5614 116ARG HG168597 5.257 8.741 15.817 -0.2924 2.1185 2.7027 116ARG HG268598 5.418 8.711 15.888 -1.0528 -0.1178 -0.7467 116ARG CD68599 5.390 8.614 15.694 0.1100 -0.0745 -0.1361 116ARG HD168600 5.386 8.518 15.750 -1.0772 1.0264 1.7961 116ARG HD268601 5.496 8.621 15.659 -0.2949 -0.4148 -1.4669 116ARG NE68602 5.301 8.638 15.579 0.4334 0.1097 0.6334 116ARG HE68603 5.313 8.717 15.519 0.4650 -0.7838 -0.5895 116ARG CZ68604 5.201 8.559 15.527 -0.1432 0.3154 0.0590 116ARG NH168605 5.153 8.457 15.596 -0.0282 -0.0830 0.2597 116ARG HH1168606 5.207 8.423 15.673 -0.9366 -1.5214 0.3013 116ARG HH1268607 5.067 8.416 15.565 0.3404 0.6872 -1.9488 116ARG NH268608 5.136 8.597 15.419 0.1445 -0.0907 0.2135 116ARG HH2168609 5.046 8.564 15.391 0.5099 -0.6598 -0.2947 116ARG HH2268610 5.172 8.682 15.381 -1.0193 0.3710 0.0898 116ARG C68611 5.459 8.948 15.977 -0.0630 0.0559 -0.2970 116ARG O68612 5.386 8.903 16.065 -0.4483 -0.0722 0.4471 117ALA N68613 5.589 8.970 16.007 0.0163 0.4008 -0.2281 117ALA HN68614 5.658 9.016 15.953 0.3183 0.9211 0.5889 117ALA CA68615 5.651 8.935 16.135 1.3748 0.0487 0.0151 117ALA HA68616 5.625 8.833 16.160 1.4080 -0.8337 -3.1932 117ALA CB68617 5.805 8.973 16.134 0.3674 -0.3082 0.1367 117ALA HB168618 5.819 9.083 16.125 -1.9860 0.0249 -0.1596 117ALA HB268619 5.854 8.914 16.054 -3.0664 -1.5419 -1.2676 117ALA HB368620 5.853 8.943 16.229 1.7983 1.3508 -0.0099 117ALA C68621 5.588 9.008 16.252 -0.3776 0.2281 0.1300 117ALA O68622 5.556 8.949 16.352 -0.0138 0.5414 -0.2645 118VAL N68623 5.576 9.145 16.238 0.2089 0.2638 0.1817 118VAL HN68624 5.615 9.186 16.156 4.0186 0.1167 1.7135 118VAL CA68625 5.501 9.225 16.335 0.2635 0.9656 0.1273 118VAL HA68626 5.565 9.201 16.419 0.3542 -1.4839 -0.5494 118VAL CB68627 5.502 9.370 16.296 -0.4899 0.1064 -0.4501 118VAL HB68628 5.465 9.384 16.193 1.4114 3.3823 -0.8489 118VAL CG168629 5.401 9.454 16.383 0.3378 0.4540 0.3188 118VAL HG1168630 5.404 9.564 16.369 1.8838 0.3759 -0.1886 118VAL HG1268631 5.421 9.434 16.490 -0.5166 -0.3933 0.3371 118VAL HG1368632 5.295 9.423 16.366 -0.0896 0.0135 3.3232 118VAL CG268633 5.648 9.422 16.309 0.1009 -0.0106 0.4078 118VAL HG2168634 5.687 9.433 16.413 2.1405 -0.8242 -0.2138 118VAL HG2268635 5.663 9.526 16.274 -1.6315 0.1691 0.0956 118VAL HG2368636 5.720 9.346 16.270 -0.0456 -0.1845 0.4711 118VAL C68637 5.359 9.170 16.364 0.2247 -0.2060 -0.2205 118VAL O68638 5.319 9.139 16.478 -0.0937 0.9352 -0.1550 119GLY N68639 5.281 9.137 16.257 -0.0145 -0.5344 -0.0251 119GLY HN68640 5.335 9.136 16.173 0.0729 -1.6284 0.0286 119GLY CA68641 5.147 9.076 16.265 -0.2237 0.1131 0.4764 119GLY HA168642 5.117 9.048 16.165 1.2911 -1.9325 0.5336 119GLY HA268643 5.075 9.143 16.309 -2.3383 0.1467 -2.7184 119GLY C68644 5.144 8.941 16.337 -0.7019 0.0107 0.5077 119GLY O68645 5.051 8.914 16.413 -0.3829 -0.5100 1.3528 120TYR N68646 5.243 8.852 16.308 0.1191 -0.6699 0.6707 120TYR HN68647 5.313 8.877 16.241 -2.9299 0.8224 -2.2977 120TYR CA68648 5.260 8.728 16.386 0.3889 0.3419 0.2924 120TYR HA68649 5.167 8.673 16.392 0.0769 0.6998 -1.0285 120TYR CB68650 5.370 8.635 16.323 0.5010 0.3858 -0.1594 120TYR HB168651 5.421 8.572 16.398 1.8118 0.5266 -0.9052 120TYR HB268652 5.447 8.704 16.281 0.8474 -0.4040 -0.8492 120TYR CG68653 5.336 8.550 16.204 -0.7620 -0.3094 0.3706 120TYR CD168654 5.234 8.596 16.110 -0.9751 0.5730 -0.1663 120TYR HD168655 5.188 8.694 16.117 0.2978 1.1600 0.4436 120TYR CE168656 5.202 8.514 15.997 0.1550 -0.0574 0.0854 120TYR HE168657 5.117 8.540 15.935 -1.9420 -0.2816 2.6880 120TYR CZ68658 5.268 8.393 15.974 0.5212 -0.2017 0.2431 120TYR OH68659 5.242 8.310 15.862 -0.0133 -0.6460 -0.0888 120TYR HH68660 5.292 8.228 15.863 0.2464 -0.4888 0.7284 120TYR CD268661 5.402 8.430 16.177 0.0436 -1.1124 0.2357 120TYR HD268662 5.479 8.401 16.247 0.7539 -0.6502 -0.3257 120TYR CE268663 5.362 8.348 16.063 0.0017 0.6304 0.3620 120TYR HE268664 5.411 8.252 16.054 -1.8646 -0.4801 1.3015 120TYR C68665 5.292 8.759 16.528 0.1044 0.3939 0.2018 120TYR O68666 5.223 8.712 16.615 -0.3255 -0.5928 0.0926 121MET N68667 5.380 8.854 16.561 0.3664 0.3258 0.2876 121MET HN68668 5.427 8.906 16.491 1.3137 -1.4916 -0.4915 121MET CA68669 5.409 8.893 16.699 -0.9143 -0.4335 -0.1956 121MET HA68670 5.437 8.800 16.747 0.9578 0.8141 1.2731 121MET CB68671 5.530 8.990 16.707 0.0318 -0.2081 -0.3855 121MET HB168672 5.550 9.025 16.811 0.6286 1.9982 -1.2005 121MET HB268673 5.500 9.071 16.638 -1.1109 -0.6462 -0.4237 121MET CG68674 5.659 8.925 16.663 0.5276 -0.1510 0.1043 121MET HG168675 5.645 8.899 16.556 1.2027 -0.5075 0.0928 121MET HG268676 5.676 8.833 16.723 -0.0466 -0.1714 0.2413 121MET SD68677 5.802 9.033 16.676 -0.0640 -0.0244 -0.0027 121MET CE68678 5.901 8.902 16.614 0.2387 -0.8490 0.1963 121MET HE168679 5.881 8.871 16.509 1.0396 1.2260 -0.6243 121MET HE268680 5.895 8.808 16.674 0.7683 0.0377 1.6902 121MET HE368681 6.009 8.929 16.613 0.3919 -1.4191 0.8978 121MET C68682 5.288 8.939 16.782 -0.5448 -0.1555 0.2337 121MET O68683 5.274 8.891 16.888 0.6991 0.0583 0.0832 122VAL N68684 5.198 9.017 16.719 0.2557 0.6046 -0.2790 122VAL HN68685 5.212 9.051 16.626 1.9183 -1.6384 -0.9398 122VAL CA68686 5.075 9.057 16.786 0.0540 -0.1451 -0.5153 122VAL HA68687 5.093 9.093 16.886 0.1391 0.3459 -0.7031 122VAL CB68688 4.998 9.172 16.707 0.5621 0.1386 0.3151 122VAL HB68689 4.971 9.137 16.605 0.3131 0.7726 0.1591 122VAL CG168690 4.869 9.221 16.792 0.4065 0.4743 -0.4090 122VAL HG1168691 4.888 9.228 16.901 0.6026 -2.1718 -0.1954 122VAL HG1268692 4.790 9.142 16.785 -1.2397 1.9645 0.5597 122VAL HG1368693 4.832 9.312 16.741 -0.2732 -0.7594 -2.2608 122VAL CG268694 5.091 9.292 16.704 0.9318 -0.7838 -0.1330 122VAL HG2168695 5.039 9.367 16.642 2.9820 1.4500 0.6565 122VAL HG2268696 5.187 9.269 16.652 0.1250 0.2722 -2.2105 122VAL HG2368697 5.119 9.342 16.799 0.0482 2.6318 -1.5215 122VAL C68698 4.974 8.950 16.803 -0.1949 0.3452 0.7591 122VAL O68699 4.912 8.935 16.911 0.5136 0.1365 0.2061 123ALA N68700 4.957 8.860 16.702 -0.9594 -0.2717 -0.2802 123ALA HN68701 5.026 8.862 16.630 0.8294 0.8408 1.3605 123ALA CA68702 4.855 8.757 16.710 -0.3057 0.5338 -0.3573 123ALA HA68703 4.763 8.793 16.753 -0.7380 1.3381 -1.8789 123ALA CB68704 4.833 8.704 16.569 -0.0300 0.3197 0.3827 123ALA HB168705 4.791 8.784 16.505 0.5810 -0.2595 -0.7909 123ALA HB268706 4.763 8.618 16.565 0.9741 -0.6145 1.8401 123ALA HB368707 4.931 8.684 16.519 0.1037 0.5821 0.5406 123ALA C68708 4.902 8.646 16.801 0.8791 0.0581 -0.1596 123ALA O68709 4.822 8.584 16.868 -0.3380 -0.1874 -0.6603 124GLN N68710 5.032 8.608 16.801 -0.1045 -0.4650 0.2839 124GLN HN68711 5.094 8.664 16.746 -1.1925 0.1896 -0.3078 124GLN CA68712 5.077 8.506 16.893 -0.3407 0.1484 -0.0518 124GLN HA68713 5.017 8.418 16.877 0.7129 -0.4269 -0.9683 124GLN CB68714 5.224 8.481 16.859 -0.4989 -0.4309 0.4818 124GLN HB168715 5.263 8.411 16.936 0.6330 0.7228 0.9902 124GLN HB268716 5.279 8.578 16.862 2.0518 -1.8172 1.3433 124GLN CG68717 5.250 8.412 16.725 -0.0980 -0.7922 -0.6478 124GLN HG168718 5.171 8.433 16.650 -0.3815 1.2362 0.1536 124GLN HG268719 5.250 8.303 16.750 2.1045 -0.6678 0.1107 124GLN CD68720 5.397 8.430 16.670 -0.4374 -0.2659 0.2984 124GLN OE168721 5.472 8.520 16.705 0.3434 -1.0001 -0.1408 124GLN NE268722 5.431 8.352 16.565 0.3112 0.7228 0.2274 124GLN HE2168723 5.356 8.292 16.536 0.5226 -0.4801 2.0100 124GLN HE2268724 5.522 8.365 16.525 -0.4677 2.1646 -1.2027 124GLN C68725 5.057 8.550 17.042 -0.5985 0.4937 -0.7400 124GLN O68726 5.004 8.472 17.124 -0.3131 -0.1098 0.1660 125CYS N68727 5.086 8.677 17.068 0.1726 0.0862 -0.0358 125CYS HN68728 5.122 8.735 16.995 -1.2880 -0.8970 -1.6113 125CYS CA68729 5.086 8.739 17.200 -0.2121 0.5357 0.3047 125CYS HA68730 5.131 8.675 17.275 0.7146 1.3298 0.4434 125CYS CB68731 5.160 8.877 17.200 -0.3190 0.0742 0.0533 125CYS HB168732 5.130 8.934 17.290 0.2739 -0.3602 0.5316 125CYS HB268733 5.154 8.943 17.110 3.8809 -0.9363 -1.2040 125CYS SG68734 5.335 8.851 17.205 -0.3899 0.0283 -0.2939 125CYS HG168735 5.355 8.852 17.074 0.4847 1.0998 -0.1638 125CYS C68736 4.942 8.751 17.256 -0.9841 -0.0786 -0.4097 125CYS O68737 4.921 8.728 17.373 -0.0215 -0.5082 0.1866 126LEU N68738 4.848 8.785 17.169 0.0390 -0.0664 -0.4225 126LEU HN68739 4.871 8.805 17.074 1.5948 1.8450 0.2858 126LEU CA68740 4.705 8.789 17.198 -0.4139 0.1285 -0.3929 126LEU HA68741 4.686 8.851 17.284 -1.1667 -1.6866 0.8016 126LEU CB68742 4.632 8.851 17.079 0.1373 0.0449 0.0492 126LEU HB168743 4.637 8.793 16.984 -0.1034 0.8779 -0.4830 126LEU HB268744 4.678 8.950 17.058 0.3037 -0.2451 -1.0327 126LEU CG68745 4.474 8.865 17.100 0.4572 0.1019 0.4762 126LEU HG68746 4.428 8.766 17.122 -0.5791 0.4734 0.0523 126LEU CD168747 4.451 8.963 17.214 -0.4940 0.5075 0.5695 126LEU HD1168748 4.509 9.057 17.197 1.7907 -0.8747 0.2322 126LEU HD1268749 4.471 8.918 17.313 -0.3013 -0.6352 0.0261 126LEU HD1368750 4.344 8.990 17.205 -1.5205 -3.1251 0.6522 126LEU CD268751 4.410 8.924 16.971 -0.1315 -0.3295 -0.1131 126LEU HD2168752 4.471 9.009 16.934 1.6216 -1.2975 0.4745 126LEU HD2268753 4.305 8.956 16.988 1.2657 3.8101 2.2473 126LEU HD2368754 4.411 8.843 16.895 -1.5226 -0.2390 -0.2618 126LEU C68755 4.652 8.652 17.236 -0.5295 -0.1326 0.2894 126LEU O68756 4.588 8.633 17.343 0.0144 -0.6524 0.0983 127GLY N68757 4.693 8.550 17.151 0.6580 0.0283 -0.4780 127GLY HN68758 4.741 8.583 17.070 0.4639 0.0571 -0.5820 127GLY CA68759 4.681 8.407 17.182 0.2741 -0.6444 -0.1897 127GLY HA168760 4.735 8.362 17.100 0.3812 -1.6190 0.4099 127GLY HA268761 4.575 8.390 17.172 -0.0736 1.6628 -0.9730 127GLY C68762 4.726 8.356 17.325 -0.6281 0.2030 0.9080 127GLY O68763 4.652 8.292 17.399 -0.8049 -0.0751 -0.4848 128ALA N68764 4.848 8.397 17.364 -0.4500 -0.4567 -0.3755 128ALA HN68765 4.901 8.465 17.315 1.3194 0.0814 2.1150 128ALA CA68766 4.906 8.367 17.492 0.8913 0.0161 -0.2434 128ALA HA68767 4.896 8.260 17.501 4.5028 -0.6157 -1.7101 128ALA CB68768 5.051 8.419 17.494 -0.5317 -0.3694 -0.3921 128ALA HB168769 5.112 8.341 17.544 -0.1924 0.3538 0.3431 128ALA HB268770 5.066 8.517 17.545 2.3357 0.2926 -2.2439 128ALA HB368771 5.096 8.422 17.393 -1.1421 -0.2722 -0.6672 128ALA C68772 4.840 8.435 17.607 -0.8926 -0.1907 -0.1751 128ALA O68773 4.829 8.377 17.717 -0.1910 0.1840 -0.3327 129VAL N68774 4.792 8.564 17.598 0.5427 0.0793 0.4189 129VAL HN68775 4.823 8.619 17.521 0.7277 2.1434 1.8732 129VAL CA68776 4.703 8.623 17.694 -0.1303 -0.6109 -0.0005 129VAL HA68777 4.746 8.620 17.793 -0.8570 -3.8696 0.3059 129VAL CB68778 4.674 8.769 17.655 -0.5777 0.3398 -0.0122 129VAL HB68779 4.627 8.765 17.554 -2.9817 -0.2774 1.0685 129VAL CG168780 4.576 8.831 17.755 0.3811 -0.7642 0.6266 129VAL HG1168781 4.479 8.780 17.771 -0.0022 0.2884 1.7927 129VAL HG1268782 4.561 8.938 17.730 1.6045 -0.5548 0.7127 129VAL HG1368783 4.638 8.843 17.847 -0.4609 1.7214 0.9620 129VAL CG268784 4.797 8.854 17.666 -0.5405 0.2107 -0.5376 129VAL HG2168785 4.865 8.830 17.582 -0.4560 -1.5446 0.0011 129VAL HG2268786 4.849 8.843 17.764 -2.4519 -1.1146 0.3891 129VAL HG2368787 4.764 8.960 17.655 1.3653 0.6644 -2.6934 129VAL C68788 4.572 8.549 17.703 -0.1830 -0.5454 0.4200 129VAL O68789 4.529 8.520 17.812 -0.1439 0.0562 -0.7847 130CYS N68790 4.507 8.512 17.592 -1.0656 -0.2780 0.2781 130CYS HN68791 4.546 8.544 17.506 -1.0634 2.0016 1.0539 130CYS CA68792 4.382 8.438 17.587 -0.1757 -0.5905 -0.2251 130CYS HA68793 4.321 8.499 17.652 1.6969 -0.5363 1.5502 130CYS CB68794 4.331 8.437 17.435 0.1651 0.2377 -0.3532 130CYS HB168795 4.233 8.385 17.439 -1.7857 3.6599 -0.0648 130CYS HB268796 4.404 8.393 17.364 0.3171 0.0423 -0.0762 130CYS SG68797 4.281 8.597 17.376 -0.3142 -0.1814 -0.1900 130CYS HG168798 4.402 8.639 17.340 0.6286 -0.2642 2.6056 130CYS C68799 4.389 8.300 17.648 -0.1259 1.4156 0.2114 130CYS O68800 4.305 8.257 17.719 -0.1200 -0.2911 -0.1835 131GLY N68801 4.491 8.225 17.619 -0.3141 0.1980 -0.2714 131GLY HN68802 4.562 8.246 17.553 0.2192 -0.6948 -0.0043 131GLY CA68803 4.503 8.089 17.685 -0.0688 0.2940 0.1021 131GLY HA168804 4.589 8.054 17.629 1.5493 1.2365 1.9076 131GLY HA268805 4.408 8.038 17.673 -0.9336 2.0259 -0.8435 131GLY C68806 4.536 8.079 17.833 -0.2418 -0.3497 -0.0677 131GLY O68807 4.485 7.991 17.903 0.3009 -0.0037 -0.1475 132VAL N68808 4.627 8.160 17.881 -0.2272 -1.0349 -0.2280 132VAL HN68809 4.680 8.222 17.825 0.4063 -0.1514 1.2827 132VAL CA68810 4.660 8.162 18.024 -0.6416 -0.3049 0.4072 132VAL HA68811 4.664 8.061 18.061 -0.1920 0.0027 1.2291 132VAL CB68812 4.800 8.228 18.050 -0.4642 0.3220 0.3409 132VAL HB68813 4.811 8.334 18.018 0.5879 -0.3999 -1.9320 132VAL CG168814 4.828 8.248 18.203 0.5793 -0.0242 0.5501 132VAL HG1168815 4.745 8.317 18.232 0.2651 -0.1729 0.0167 132VAL HG1268816 4.923 8.300 18.227 0.6502 0.1189 -0.0185 132VAL HG1368817 4.817 8.153 18.259 -2.1517 0.4403 0.9446 132VAL CG268818 4.909 8.145 17.978 0.2226 -0.1285 0.1358 132VAL HG2168819 5.004 8.150 18.036 -0.1060 -1.4575 0.8276 132VAL HG2268820 4.926 8.190 17.878 1.9826 -0.1623 0.3754 132VAL HG2368821 4.879 8.038 17.969 -2.6142 0.7347 -2.4126 132VAL C68822 4.545 8.239 18.097 0.5663 0.6623 0.3351 132VAL O68823 4.511 8.202 18.208 -0.3180 0.5901 -0.4273 133GLY N68824 4.476 8.325 18.023 -0.3257 -0.4213 0.1962 133GLY HN68825 4.515 8.352 17.935 -0.2849 0.2128 0.4074 133GLY CA68826 4.355 8.396 18.066 -0.6756 -0.2479 -0.3603 133GLY HA168827 4.318 8.463 17.989 0.2872 1.3013 0.4780 133GLY HA268828 4.366 8.441 18.163 -2.2421 -0.2495 -0.1606 133GLY C68829 4.239 8.309 18.073 0.1457 0.2026 0.1891 133GLY O68830 4.150 8.330 18.155 0.0498 0.0954 0.2498 134LEU N68831 4.247 8.203 17.988 -0.1015 0.8025 0.2329 134LEU HN68832 4.313 8.204 17.913 -0.8033 0.4061 -0.4049 134LEU CA68833 4.161 8.082 17.998 -0.4159 -0.2224 0.1874 134LEU HA68834 4.061 8.117 18.019 0.3760 1.5672 1.2944 134LEU CB68835 4.161 8.001 17.871 -0.7225 -0.0952 -0.2323 134LEU HB168836 4.254 7.945 17.846 -0.5927 0.5021 -1.1344 134LEU HB268837 4.140 8.076 17.792 0.6080 0.8188 0.2455 134LEU CG68838 4.053 7.885 17.869 -0.0094 -0.2493 -1.1115 134LEU HG68839 4.087 7.819 17.952 -0.6232 0.9945 0.1875 134LEU CD168840 3.915 7.944 17.909 -0.6890 -0.0219 -0.2616 134LEU HD1168841 3.832 7.871 17.899 -1.8969 0.8565 2.3697 134LEU HD1268842 3.889 8.032 17.846 0.4660 0.8714 0.4726 134LEU HD1368843 3.928 7.979 18.014 0.6036 -0.5888 -0.2171 134LEU CD268844 4.039 7.805 17.748 0.4161 0.2931 0.6383 134LEU HD2168845 4.130 7.756 17.709 -1.1842 -2.4748 0.1250 134LEU HD2268846 4.007 7.866 17.661 -1.5040 -1.5562 -0.0151 134LEU HD2368847 3.975 7.714 17.751 -0.2311 0.7638 1.7678 134LEU C68848 4.186 7.998 18.128 0.1789 0.2918 0.2903 134LEU O68849 4.095 7.946 18.191 -0.3206 0.1668 -0.1703 135VAL N68850 4.312 7.978 18.163 0.4974 0.2721 0.4216 135VAL HN68851 4.384 8.029 18.116 0.6129 0.9252 1.2736 135VAL CA68852 4.342 7.909 18.288 0.6847 0.3412 0.3594 135VAL HA68853 4.290 7.815 18.284 -0.2406 0.8607 -2.3690 135VAL CB68854 4.491 7.863 18.301 -0.2971 0.0672 0.3861 135VAL HB68855 4.554 7.954 18.291 1.5924 -1.3763 -1.9550 135VAL CG168856 4.524 7.787 18.427 0.3737 -0.5200 0.2990 135VAL HG1168857 4.456 7.702 18.450 0.9729 -0.9448 0.5309 135VAL HG1268858 4.529 7.848 18.520 -0.1380 0.2369 -0.1658 135VAL HG1368859 4.618 7.734 18.402 0.5664 -0.0728 0.0853 135VAL CG268860 4.520 7.774 18.180 -0.0483 -0.5258 0.4088 135VAL HG2168861 4.494 7.833 18.090 -2.1895 -0.1073 1.2423 135VAL HG2268862 4.456 7.682 18.181 0.6476 -1.0144 0.5726 135VAL HG2368863 4.626 7.742 18.170 0.6418 2.0543 -1.2854 135VAL C68864 4.303 7.978 18.421 -0.0703 0.1284 0.0220 135VAL O68865 4.254 7.920 18.515 -0.3625 0.4205 -0.2279 136LYS N68866 4.317 8.108 18.435 0.2042 -0.7666 -0.0887 136LYS HN68867 4.356 8.163 18.361 -1.4897 0.0192 -0.4463 136LYS CA68868 4.278 8.182 18.549 0.3608 0.4863 0.0859 136LYS HA68869 4.305 8.142 18.645 -1.3894 -0.9306 0.0398 136LYS CB68870 4.345 8.317 18.546 -0.6380 0.7395 0.0610 136LYS HB168871 4.315 8.367 18.451 1.8738 0.3076 -1.0405 136LYS HB268872 4.454 8.295 18.545 -0.8809 -0.7769 1.5952 136LYS CG68873 4.313 8.406 18.664 -0.6713 -1.1154 0.8421 136LYS HG168874 4.306 8.340 18.753 -0.9045 -3.8251 -1.0778 136LYS HG268875 4.220 8.461 18.639 1.0453 1.3323 -0.6188 136LYS CD68876 4.422 8.520 18.691 0.2097 -0.3576 -0.4116 136LYS HD168877 4.426 8.569 18.591 -2.2810 -0.9393 -0.8714 136LYS HD268878 4.518 8.473 18.720 0.3110 -1.0013 -1.7070 136LYS CE68879 4.384 8.620 18.794 -0.2074 -0.0075 0.2012 136LYS HE168880 4.371 8.575 18.895 -0.4738 1.5767 0.9068 136LYS HE268881 4.299 8.684 18.761 0.2723 1.1971 1.2279 136LYS NZ68882 4.498 8.717 18.811 -0.8283 0.1897 -0.6443 136LYS HZ168883 4.552 8.689 18.896 -0.9534 -0.0386 -0.6406 136LYS HZ268884 4.464 8.812 18.839 -0.5940 0.2518 -0.5612 136LYS HZ368885 4.560 8.732 18.729 -0.8114 1.3950 -0.4328 136LYS C68886 4.129 8.188 18.562 -0.0054 -0.7915 -0.0981 136LYS O68887 4.080 8.187 18.670 -0.1702 -0.0527 -0.5312 137ALA N68888 4.048 8.202 18.447 -0.2814 -0.2525 -0.2610 137ALA HN68889 4.092 8.203 18.358 2.3644 -4.1852 0.7755 137ALA CA68890 3.901 8.189 18.444 -0.2670 0.4811 0.0354 137ALA HA68891 3.857 8.267 18.504 0.9657 1.3570 -0.1588 137ALA CB68892 3.855 8.205 18.291 -0.0516 -0.2044 -0.2105 137ALA HB168893 3.933 8.156 18.229 1.5362 2.0450 -0.1253 137ALA HB268894 3.855 8.310 18.255 2.7676 0.6258 1.8389 137ALA HB368895 3.756 8.162 18.265 0.1202 -1.5463 1.2322 137ALA C68896 3.858 8.049 18.496 -0.4876 -0.2807 -0.4354 137ALA O68897 3.780 8.037 18.587 0.3522 -0.0734 0.0120 138PHE N68898 3.924 7.936 18.450 1.2277 -0.1139 0.0504 138PHE HN68899 3.982 7.945 18.369 -1.2138 1.1374 -1.7167 138PHE CA68900 3.895 7.800 18.497 0.1673 0.3685 0.5621 138PHE HA68901 3.789 7.784 18.508 -0.1880 0.5839 -1.9224 138PHE CB68902 3.967 7.695 18.406 0.3768 0.0687 -0.0465 138PHE HB168903 3.969 7.594 18.452 -0.1899 -1.2235 -2.6740 138PHE HB268904 4.071 7.730 18.386 0.4645 -0.4685 -0.5431 138PHE CG68905 3.896 7.690 18.268 0.7230 -0.1068 -0.4863 138PHE CD168906 3.944 7.592 18.180 0.0368 -0.2684 0.3104 138PHE HD168907 4.024 7.527 18.213 -0.7514 -1.7659 -0.6187 138PHE CE168908 3.862 7.570 18.065 -0.3416 -0.1140 0.4418 138PHE HE168909 3.893 7.486 18.004 0.0828 0.7404 -0.5473 138PHE CZ68910 3.746 7.642 18.033 -0.5023 -0.4027 0.3022 138PHE HZ68911 3.703 7.618 17.936 1.7020 -0.6289 -0.6780 138PHE CD268912 3.778 7.762 18.240 0.7006 -0.3635 0.4828 138PHE HD268913 3.732 7.833 18.308 0.6052 -0.7891 0.8615 138PHE CE268914 3.700 7.742 18.123 -0.0900 0.6235 0.3581 138PHE HE268915 3.603 7.787 18.110 -0.9714 -1.2757 -0.0665 138PHE C68916 3.929 7.766 18.643 0.2487 0.1392 0.2922 138PHE O68917 3.856 7.691 18.707 -0.0147 -0.1502 -0.3772 139MET N68918 4.039 7.817 18.693 0.1250 -0.3235 -0.2587 139MET HN68919 4.094 7.868 18.628 -2.0518 -0.3722 -2.2475 139MET CA68920 4.098 7.764 18.819 -0.3841 -0.2316 0.3319 139MET HA68921 4.014 7.737 18.881 0.0966 0.8635 1.5054 139MET CB68922 4.177 7.632 18.805 0.3630 0.4390 -0.6824 139MET HB168923 4.097 7.555 18.791 0.3050 0.5894 -1.1826 139MET HB268924 4.220 7.611 18.905 -1.7974 2.5068 0.8002 139MET CG68925 4.272 7.617 18.682 -0.1189 0.0235 -0.2792 139MET HG168926 4.368 7.661 18.717 0.4358 -2.5902 1.7809 139MET HG268927 4.231 7.668 18.592 -1.1556 0.4668 0.4151 139MET SD68928 4.308 7.444 18.640 -0.2263 0.0286 0.0886 139MET CE68929 4.273 7.451 18.459 -0.1481 -0.2231 0.4685 139MET HE168930 4.327 7.529 18.401 -1.2806 1.1823 1.2445 139MET HE268931 4.166 7.480 18.446 0.3945 1.4562 -0.5732 139MET HE368932 4.295 7.352 18.413 2.1500 0.5178 -0.1495 139MET C68933 4.177 7.878 18.894 -0.9342 -0.2236 -0.1924 139MET O68934 4.297 7.865 18.920 0.0150 0.4003 -0.3773 140LYS N68935 4.101 7.987 18.931 -0.0717 0.1529 -0.9609 140LYS HN68936 4.002 7.984 18.923 -0.0741 0.0996 -0.9076 140LYS CA68937 4.157 8.110 18.992 0.4899 0.5676 -0.0522 140LYS HA68938 4.228 8.138 18.915 -0.2333 0.4699 -0.7612 140LYS CB68939 4.063 8.240 19.001 -0.3170 -0.7255 0.0015 140LYS HB168940 3.975 8.198 19.053 -0.2314 -1.3538 -0.3561 140LYS HB268941 4.036 8.262 18.895 -2.0249 -0.2326 0.5109 140LYS CG68942 4.103 8.368 19.078 0.1616 0.2200 -0.3121 140LYS HG168943 4.029 8.443 19.043 -1.3444 -1.2697 -0.4556 140LYS HG268944 4.210 8.389 19.055 0.8522 0.4387 2.5861 140LYS CD68945 4.096 8.343 19.226 0.0861 -0.1127 0.4564 140LYS HD168946 4.199 8.320 19.259 0.9167 1.9513 -0.4896 140LYS HD268947 4.032 8.257 19.253 0.0613 0.3705 1.9913 140LYS CE68948 4.049 8.471 19.303 0.5879 0.0323 0.0114 140LYS HE168949 3.945 8.483 19.268 0.7968 -0.6365 -0.8795 140LYS HE268950 4.105 8.565 19.282 1.2131 -0.4599 -0.6078 140LYS NZ68951 4.059 8.457 19.450 -0.4459 -0.1568 0.0751 140LYS HZ168952 4.016 8.366 19.477 0.3828 -0.6991 -0.3942 140LYS HZ268953 4.000 8.532 19.491 -1.3243 0.0563 -1.5067 140LYS HZ368954 4.154 8.467 19.490 -0.4261 2.5668 -0.4385 140LYS C68955 4.242 8.093 19.118 -0.1690 0.2174 0.3993 140LYS O68956 4.356 8.140 19.109 -0.1282 -0.0792 0.6176 141PRO N68957 4.207 8.028 19.228 0.0897 0.5763 0.2903 141PRO CD68958 4.070 7.966 19.252 -0.2774 -0.5218 0.4809 141PRO HD168959 4.063 7.880 19.181 1.9270 0.9009 -1.6087 141PRO HD268960 3.985 8.037 19.238 1.0881 0.6512 -3.0052 141PRO CA68961 4.298 8.029 19.346 -0.2887 0.2625 -0.0760 141PRO HA68962 4.335 8.130 19.356 -0.2613 0.5174 -2.3273 141PRO CB68963 4.203 7.980 19.469 0.4826 0.0737 0.2447 141PRO HB168964 4.175 8.068 19.531 1.3257 -0.3677 1.2834 141PRO HB268965 4.259 7.913 19.537 1.4121 -1.8661 -2.3070 141PRO CG68966 4.084 7.902 19.394 0.0914 -0.1641 -0.1725 141PRO HG168967 4.113 7.796 19.384 0.6725 0.0065 -0.3065 141PRO HG268968 3.988 7.918 19.449 0.7294 0.1932 0.8594 141PRO C68969 4.415 7.951 19.322 -0.3394 0.3181 -0.2929 141PRO O68970 4.525 7.995 19.358 -0.4999 -0.1698 0.6813 142TYR N68971 4.391 7.833 19.258 -0.1258 0.0130 0.4428 142TYR HN68972 4.301 7.801 19.232 -0.6619 0.9375 1.1020 142TYR CA68973 4.503 7.742 19.228 -0.2114 0.0214 0.0142 142TYR HA68974 4.556 7.715 19.318 -1.3437 -1.1523 0.3545 142TYR CB68975 4.455 7.608 19.165 -0.5905 0.5878 -0.1854 142TYR HB168976 4.528 7.525 19.151 -2.9312 -1.3367 -1.6523 142TYR HB268977 4.429 7.630 19.060 0.3183 -0.3028 -0.6170 142TYR CG68978 4.332 7.544 19.233 -0.1334 0.4376 -0.1613 142TYR CD168979 4.343 7.461 19.349 -0.3341 0.0119 -0.0661 142TYR HD168980 4.441 7.427 19.381 0.7255 -0.6037 -3.5739 142TYR CE168981 4.233 7.394 19.397 -0.3308 -0.0581 0.5746 142TYR HE168982 4.247 7.319 19.473 1.1579 -0.5810 -0.1659 142TYR CZ68983 4.106 7.427 19.354 -0.0591 0.2768 0.4864 142TYR OH68984 3.992 7.361 19.400 -0.0403 -0.1610 -0.3747 142TYR HH68985 4.014 7.311 19.479 2.9304 1.2043 -0.1712 142TYR CD268986 4.201 7.579 19.190 -0.0743 0.3791 -0.0791 142TYR HD268987 4.184 7.647 19.108 0.1332 -0.2284 -0.6355 142TYR CE268988 4.088 7.523 19.254 0.3141 0.0435 -0.6081 142TYR HE268989 3.987 7.549 19.228 0.2164 -0.2152 -0.4934 142TYR C68990 4.607 7.813 19.131 0.0665 -0.5445 0.1742 142TYR O68991 4.726 7.806 19.157 0.0476 -0.3624 -0.5623 143TYR N68992 4.562 7.887 19.028 -0.5231 -0.0985 -0.0310 143TYR HN68993 4.465 7.902 19.013 -0.2014 1.4570 -0.8354 143TYR CA68994 4.652 7.962 18.945 -1.0491 -0.2889 0.1424 143TYR HA68995 4.725 7.897 18.899 0.4596 0.3302 1.6048 143TYR CB68996 4.559 8.022 18.839 0.0935 -0.1017 -0.1822 143TYR HB168997 4.485 8.087 18.891 -0.6784 0.3188 -1.7416 143TYR HB268998 4.496 7.944 18.791 0.9504 -1.9790 1.5650 143TYR CG68999 4.632 8.116 18.737 0.0837 -0.1619 -0.1545 143TYR CD169000 4.691 8.064 18.614 -0.0275 -0.3357 -0.5215 143TYR HD169001 4.686 7.958 18.598 -1.2342 -0.3680 -0.0565 143TYR CE169002 4.778 8.145 18.539 0.1108 -0.5508 0.2300 143TYR HE169003 4.838 8.101 18.461 -0.2723 0.7718 -0.8512 143TYR CZ69004 4.796 8.277 18.575 -0.0969 0.4216 -0.1542 143TYR OH69005 4.890 8.349 18.500 -0.1710 0.1539 0.3361 143TYR HH69006 4.926 8.290 18.434 0.1367 0.4746 0.2201 143TYR CD269007 4.645 8.259 18.763 0.0381 0.4078 0.2084 143TYR HD269008 4.603 8.307 18.850 1.3145 -0.3669 1.2932 143TYR CE269009 4.732 8.331 18.683 0.5544 -0.2781 0.4648 143TYR HE269010 4.738 8.437 18.703 -0.5119 -0.4950 2.1477 143TYR C69011 4.730 8.069 19.026 0.1525 -0.1512 0.4893 143TYR O69012 4.851 8.088 19.011 0.6737 -0.6521 -0.2220 144ASN N69013 4.661 8.141 19.113 0.4218 -0.3388 0.1968 144ASN HN69014 4.565 8.113 19.113 -0.2527 1.6825 2.1520 144ASN CA69015 4.713 8.251 19.198 0.5185 -0.2209 -0.2660 144ASN HA69016 4.775 8.310 19.133 0.3214 0.3639 0.0735 144ASN CB69017 4.597 8.335 19.260 -0.8861 -0.2363 -0.9160 144ASN HB169018 4.645 8.400 19.337 -2.3066 -0.7722 0.4769 144ASN HB269019 4.517 8.284 19.317 -0.7395 0.5087 -0.0176 144ASN CG69020 4.529 8.430 19.167 0.2010 -0.2133 -0.2959 144ASN OD169021 4.556 8.440 19.046 0.9495 0.2163 0.0944 144ASN ND269022 4.426 8.502 19.228 -0.1042 0.3090 0.1138 144ASN HD2169023 4.406 8.500 19.325 -0.6413 1.0684 0.0288 144ASN HD2269024 4.389 8.571 19.166 1.4768 1.4335 0.3635 144ASN C69025 4.812 8.216 19.309 0.2530 -0.2557 -0.9411 144ASN O69026 4.916 8.278 19.321 0.3178 -0.2831 0.1536 145SER N69027 4.777 8.103 19.372 -0.5745 0.0958 -0.2879 145SER HN69028 4.684 8.068 19.374 -0.3477 -0.5107 1.3342 145SER CA69029 4.854 8.035 19.475 -1.0512 1.0010 0.4304 145SER HA69030 4.898 8.113 19.536 2.1907 -0.4618 0.2052 145SER CB69031 4.771 7.933 19.558 0.2160 0.2103 -0.1651 145SER HB169032 4.679 7.989 19.587 0.0571 -0.6302 0.9858 145SER HB269033 4.823 7.896 19.648 -0.0170 0.0842 -0.0815 145SER OG69034 4.725 7.826 19.478 0.2823 -0.4010 -0.2107 145SER HG169035 4.671 7.873 19.414 2.3882 1.7099 -0.5675 145SER C69036 4.981 7.968 19.428 -0.4034 -0.2077 1.0759 145SER O69037 5.084 7.979 19.498 0.3548 0.3552 -0.6945 146LEU N69038 4.980 7.905 19.304 0.1117 0.4974 -0.1351 146LEU HN69039 4.893 7.897 19.256 1.5447 -1.8497 -2.6205 146LEU CA69040 5.096 7.834 19.251 0.1560 0.5461 0.4307 146LEU HA69041 5.167 7.804 19.326 1.4784 0.0219 -0.9736 146LEU CB69042 5.046 7.698 19.185 0.7460 0.4547 -0.4932 146LEU HB169043 5.128 7.643 19.134 -0.8459 -1.0667 -1.5239 146LEU HB269044 4.981 7.730 19.101 0.7527 0.3607 -0.5352 146LEU CG69045 4.949 7.609 19.279 0.1839 0.1371 0.1788 146LEU HG69046 4.866 7.673 19.315 -0.6762 0.4003 -2.0851 146LEU CD169047 4.880 7.506 19.202 0.1155 -0.0185 -0.0408 146LEU HD1169048 4.792 7.459 19.252 -1.4579 0.1436 -2.4818 146LEU HD1269049 4.942 7.422 19.164 0.5342 0.3656 -0.2138 146LEU HD1369050 4.834 7.552 19.111 0.0219 2.3503 1.1192 146LEU CD269051 5.021 7.553 19.399 0.3303 -0.0322 0.7125 146LEU HD2169052 4.958 7.482 19.458 -0.2672 0.2585 0.4356 146LEU HD2269053 5.057 7.639 19.459 -0.1681 1.3754 -0.9153 146LEU HD2369054 5.105 7.487 19.369 -1.9725 -1.6356 -2.8216 146LEU C69055 5.183 7.907 19.154 -0.2725 0.3126 -0.0669 146LEU O69056 5.271 7.847 19.092 -0.5087 -0.1365 1.1100 147GLY N69057 5.164 8.042 19.147 -0.0811 0.4342 -0.0989 147GLY HN69058 5.094 8.087 19.201 1.2741 0.0522 2.0814 147GLY CA69059 5.257 8.130 19.076 0.1584 0.0742 -0.6994 147GLY HA169060 5.363 8.108 19.077 0.6986 2.4266 1.1904 147GLY HA269061 5.240 8.226 19.121 1.0339 -1.5721 3.5591 147GLY C69062 5.226 8.139 18.929 -0.2225 -0.9321 0.4791 147GLY O69063 5.293 8.215 18.857 -0.2122 -0.2502 0.0195 148GLY N69064 5.119 8.075 18.871 0.2957 -0.5976 0.8280 148GLY HN69065 5.070 8.010 18.930 0.2595 -2.0220 -0.7002 148GLY CA69066 5.049 8.107 18.747 0.4214 -0.5628 -0.4537 148GLY HA169067 5.020 8.210 18.761 -0.0333 -0.7152 -0.2432 148GLY HA269068 4.966 8.039 18.733 1.5813 -2.0570 -0.2779 148GLY C69069 5.123 8.088 18.615 -0.7903 0.2223 -0.5084 148GLY O69070 5.103 8.142 18.510 -0.7279 0.4428 -0.3991 149GLY N69071 5.223 7.997 18.612 -0.2797 -0.4998 0.4656 149GLY HN69072 5.227 7.940 18.694 -1.5511 0.3257 1.1245 149GLY CA69073 5.325 7.981 18.504 -0.8129 0.9096 -0.1199 149GLY HA169074 5.275 7.945 18.415 0.7334 -1.0977 -0.2691 149GLY HA269075 5.387 7.897 18.533 0.4593 2.0413 0.5319 149GLY C69076 5.415 8.095 18.477 -0.1702 0.0990 -0.4276 149GLY O69077 5.479 8.097 18.372 -0.3824 -0.1981 -0.2841 150ALA N69078 5.433 8.194 18.569 0.0042 -0.6763 -0.0141 150ALA HN69079 5.365 8.191 18.642 -0.6255 -0.4251 -0.5897 150ALA CA69080 5.513 8.317 18.555 -0.3182 0.1771 0.2570 150ALA HA69081 5.474 8.369 18.469 -2.8117 0.6424 1.5513 150ALA CB69082 5.496 8.412 18.668 0.2492 0.1692 0.1667 150ALA HB169083 5.390 8.437 18.692 0.6295 0.3850 1.7702 150ALA HB269084 5.542 8.509 18.643 -2.4935 0.8139 -3.2135 150ALA HB369085 5.535 8.370 18.764 1.4757 -0.7749 -0.7092 150ALA C69086 5.664 8.290 18.528 1.1037 -0.1181 0.5127 150ALA O69087 5.714 8.200 18.584 0.6989 0.2607 0.3786 151ASN N69088 5.731 8.366 18.443 -0.5702 0.7247 0.7873 151ASN HN69089 5.685 8.446 18.404 -0.0962 1.0771 0.9498 151ASN CA69090 5.873 8.353 18.422 0.5285 0.3167 -1.0048 151ASN HA69091 5.898 8.256 18.461 -2.2359 0.4488 1.4627 151ASN CB69092 5.927 8.365 18.278 0.4516 -0.3196 -1.0352 151ASN HB169093 6.037 8.375 18.268 0.3844 1.9794 -0.0758 151ASN HB269094 5.884 8.451 18.223 -1.3307 -0.2429 0.4130 151ASN CG69095 5.879 8.248 18.194 0.2239 -0.0352 0.5676 151ASN OD169096 5.793 8.270 18.106 0.9653 0.0911 0.0209 151ASN ND269097 5.934 8.130 18.214 -0.6529 0.1057 0.5811 151ASN HD2169098 5.908 8.047 18.165 0.7171 -0.8154 1.3477 151ASN HD2269099 6.000 8.126 18.289 -0.9125 -1.7598 0.7473 151ASN C69100 5.950 8.448 18.510 0.0188 -0.3838 -0.2756 151ASN O69101 5.931 8.570 18.511 -0.0988 -0.0621 -0.2500 152MET N69102 6.035 8.389 18.602 -0.1584 0.7690 -0.3938 152MET HN69103 6.050 8.291 18.614 -1.2784 0.7590 1.2956 152MET CA69104 6.127 8.470 18.684 -0.2060 0.6128 0.1959 152MET HA69105 6.160 8.547 18.615 -0.5019 -1.5660 -2.5399 152MET CB69106 6.050 8.521 18.808 -0.1806 0.0286 0.8199 152MET HB169107 5.974 8.595 18.775 0.6968 0.0076 -1.3574 152MET HB269108 6.122 8.576 18.871 0.4516 -0.9819 1.0020 152MET CG69109 5.974 8.414 18.891 -0.0098 -0.3244 0.1723 152MET HG169110 6.049 8.339 18.922 -0.8644 -0.9782 0.7239 152MET HG269111 5.910 8.359 18.818 0.3633 1.5061 -1.6017 152MET SD69112 5.875 8.470 19.035 0.0529 -0.4570 -0.0631 152MET CE69113 5.740 8.552 18.938 -0.7855 0.6041 -0.1566 152MET HE169114 5.760 8.641 18.874 0.3496 -0.0928 -0.7960 152MET HE269115 5.665 8.586 19.012 1.0107 2.5879 0.8572 152MET HE369116 5.689 8.475 18.876 0.7677 -1.5499 1.1129 152MET C69117 6.255 8.391 18.720 0.4075 0.2174 -0.7197 152MET O69118 6.245 8.270 18.717 0.2775 -0.4255 0.3220 153VAL N69119 6.366 8.456 18.766 0.6585 0.1419 0.0090 153VAL HN69120 6.363 8.555 18.769 1.1868 0.1393 0.9822 153VAL CA69121 6.493 8.393 18.786 0.0525 -0.4296 -0.3125 153VAL HA69122 6.511 8.326 18.704 -0.6656 0.3155 -1.0947 153VAL CB69123 6.616 8.487 18.792 0.3423 -0.3370 0.4278 153VAL HB69124 6.601 8.565 18.870 -2.1358 -0.6843 0.3837 153VAL CG169125 6.744 8.412 18.814 -0.3742 0.0586 -0.6105 153VAL HG1169126 6.833 8.462 18.770 0.1247 -0.3502 -0.0849 153VAL HG1269127 6.739 8.316 18.758 2.6923 -0.8097 0.3788 153VAL HG1369128 6.755 8.371 18.917 0.0225 -4.0305 -2.0845 153VAL CG269129 6.621 8.561 18.654 0.6117 -0.3124 0.1421 153VAL HG2169130 6.630 8.489 18.569 1.5589 0.6197 -0.5678 153VAL HG2269131 6.715 8.619 18.656 2.4514 -3.0266 -1.2497 153VAL HG2369132 6.531 8.622 18.632 1.3675 0.3021 -1.3836 153VAL C69133 6.488 8.318 18.919 0.4929 0.2169 0.9772 153VAL O69134 6.460 8.379 19.025 -0.2336 0.5697 -0.0468 154ALA N69135 6.525 8.193 18.921 0.5770 -0.2375 -0.9481 154ALA HN69136 6.546 8.145 18.836 0.0400 -1.8104 -0.2393 154ALA CA69137 6.536 8.115 19.043 0.5282 0.3709 -0.2107 154ALA HA69138 6.446 8.137 19.098 -1.3042 2.3013 -3.6305 154ALA CB69139 6.540 7.971 19.007 0.3861 0.1181 -0.7385 154ALA HB169140 6.536 7.911 19.101 3.3714 0.6377 -0.1831 154ALA HB269141 6.635 7.949 18.955 1.1533 0.4390 0.4835 154ALA HB369142 6.457 7.936 18.941 0.3740 -1.2012 -0.0591 154ALA C69143 6.653 8.149 19.136 0.4209 0.3444 -0.2058 154ALA O69144 6.752 8.203 19.088 -0.2665 -0.4385 0.3894 155PRO N69145 6.650 8.130 19.266 0.0226 -0.0636 -0.2352 155PRO CD69146 6.534 8.077 19.339 0.0873 -0.3204 0.4153 155PRO HD169147 6.542 7.967 19.327 -1.9339 -0.3684 -1.1014 155PRO HD269148 6.435 8.112 19.300 0.5872 -1.3777 -2.0471 155PRO CA69149 6.751 8.168 19.370 -0.0003 -0.1904 -0.5891 155PRO HA69150 6.764 8.275 19.367 2.1418 -0.2586 2.4476 155PRO CB69151 6.697 8.114 19.509 -0.2383 0.1756 0.4480 155PRO HB169152 6.740 8.176 19.590 2.1130 0.0984 -0.6335 155PRO HB269153 6.731 8.009 19.521 0.2796 0.4861 1.8304 155PRO CG69154 6.550 8.126 19.485 0.1663 0.2401 0.0678 155PRO HG169155 6.485 8.069 19.555 -0.8730 2.2562 0.8003 155PRO HG269156 6.511 8.230 19.489 -2.5483 -0.6089 -1.5219 155PRO C69157 6.892 8.121 19.341 0.2580 1.1063 -0.4920 155PRO O69158 6.917 8.001 19.306 -0.5061 0.0728 0.0709 156GLY N69159 6.991 8.203 19.365 -0.5978 -0.1359 0.0563 156GLY HN69160 6.977 8.294 19.402 0.9395 -0.4678 1.5880 156GLY CA69161 7.133 8.182 19.353 0.0316 -0.1644 0.1733 156GLY HA169162 7.148 8.080 19.382 1.0309 0.0389 0.4020 156GLY HA269163 7.185 8.250 19.420 0.7808 -1.0624 0.5162 156GLY C69164 7.204 8.194 19.215 -0.4412 0.1101 -0.7645 156GLY O69165 7.324 8.220 19.212 0.2965 0.3273 0.4268 157TYR N69166 7.125 8.175 19.105 -0.5001 0.1839 -0.5210 157TYR HN69167 7.029 8.159 19.126 -0.5126 -0.3146 -0.9454 157TYR CA69168 7.166 8.195 18.971 0.1863 -0.4128 -0.1382 157TYR HA69169 7.255 8.135 18.959 -0.5414 -1.6877 0.5920 157TYR CB69170 7.062 8.150 18.867 0.2654 -0.2838 -0.7537 157TYR HB169171 7.100 8.178 18.766 1.5787 0.7609 -0.0120 157TYR HB269172 6.963 8.195 18.891 -0.1620 -1.2628 -0.6678 157TYR CG69173 7.047 7.997 18.874 0.5408 0.8519 -0.0964 157TYR CD169174 7.152 7.922 18.831 0.0772 0.3080 -0.5999 157TYR HD169175 7.237 7.978 18.794 -0.2937 -0.3230 -2.5635 157TYR CE169176 7.133 7.783 18.817 -0.3164 -0.7813 -0.3084 157TYR HE169177 7.205 7.721 18.766 1.2990 2.5124 -2.4371 157TYR CZ69178 7.012 7.724 18.859 -0.5830 -0.1130 -0.4405 157TYR OH69179 6.989 7.582 18.845 -0.1853 0.5558 0.6388 157TYR HH69180 6.898 7.566 18.871 0.1737 -2.1600 0.4664 157TYR CD269181 6.927 7.937 18.913 -0.4667 -0.1299 -0.1651 157TYR HD269182 6.847 8.006 18.935 -1.3095 -1.0539 -0.2666 157TYR CE269183 6.912 7.801 18.913 -0.2384 -0.7791 0.0432 157TYR HE269184 6.809 7.775 18.932 0.0202 -1.4651 0.5512 157TYR C69185 7.196 8.341 18.941 0.4437 -0.0478 -0.3192 157TYR O69186 7.118 8.434 18.959 0.1148 0.4336 0.3602 158SER N69187 7.317 8.363 18.885 0.1044 0.1836 -0.2092 158SER HN69188 7.380 8.288 18.866 -0.1610 0.0652 -0.6470 158SER CA69189 7.361 8.496 18.840 -0.3377 0.5543 -0.1355 158SER HA69190 7.356 8.557 18.929 3.3223 0.8731 -0.0134 158SER CB69191 7.516 8.507 18.814 0.2223 -0.5483 -0.1811 158SER HB169192 7.553 8.493 18.918 -1.9913 -0.3310 0.7014 158SER HB269193 7.550 8.607 18.781 -0.9418 0.8677 2.6105 158SER OG69194 7.555 8.407 18.716 0.0411 -0.3623 0.8877 158SER HG169195 7.641 8.383 18.751 1.2761 3.8300 1.2775 158SER C69196 7.277 8.551 18.730 -0.0705 -0.2664 0.2261 158SER O69197 7.212 8.484 18.651 -0.3183 0.4751 0.6641 159THR N69198 7.276 8.685 18.717 -0.3353 -0.3748 0.1603 159THR HN69199 7.327 8.748 18.776 -0.9500 -1.1907 1.6051 159THR CA69200 7.196 8.757 18.613 0.0993 0.4036 -0.3308 159THR HA69201 7.093 8.728 18.624 -0.2506 1.7891 0.2325 159THR CB69202 7.198 8.908 18.635 0.4917 0.5843 0.5568 159THR HB69203 7.299 8.952 18.647 0.3694 1.6773 -1.9409 159THR OG169204 7.132 8.923 18.764 -0.8295 -0.4897 0.4728 159THR HG169205 7.156 9.010 18.797 -1.8400 -0.8678 2.3244 159THR CG269206 7.108 8.986 18.537 -0.3087 0.0210 0.4366 159THR HG2169207 7.145 8.978 18.433 -1.0734 0.8132 0.0958 159THR HG2269208 7.101 9.092 18.570 1.4900 0.3290 -0.0947 159THR HG2369209 7.004 8.947 18.528 -0.4254 -0.0905 1.9280 159THR C69210 7.249 8.719 18.472 -0.0317 -0.2862 0.1861 159THR O69211 7.172 8.722 18.373 -0.2698 0.3659 -0.1214 160GLY N69212 7.380 8.697 18.464 -0.3706 0.1318 -0.8377 160GLY HN69213 7.439 8.704 18.544 0.6281 -0.9673 -1.4378 160GLY CA69214 7.447 8.649 18.345 -0.2446 -0.1476 0.7535 160GLY HA169215 7.554 8.663 18.354 -0.3889 1.1898 0.5830 160GLY HA269216 7.406 8.707 18.263 -0.9886 -0.9464 0.5407 160GLY C69217 7.404 8.511 18.309 0.2840 0.1441 0.4256 160GLY O69218 7.367 8.488 18.194 0.1773 0.8581 0.1121 161THR N69219 7.407 8.422 18.406 -0.5537 -0.0285 0.3555 161THR HN69220 7.440 8.452 18.495 -0.7790 2.9279 -0.4491 161THR CA69221 7.355 8.282 18.389 0.2664 -0.2182 -0.4044 161THR HA69222 7.414 8.229 18.316 0.9706 -0.9852 0.6815 161THR CB69223 7.364 8.211 18.525 0.8227 -0.6328 -0.1258 161THR HB69224 7.324 8.265 18.614 0.2668 -0.4047 -0.5119 161THR OG169225 7.503 8.189 18.538 -0.4101 -0.0360 0.3443 161THR HG169226 7.538 8.265 18.586 -1.0814 0.8243 -0.5057 161THR CG269227 7.278 8.073 18.527 -0.8982 -0.3692 -0.1396 161THR HG2169228 7.278 8.030 18.425 -1.1845 -1.5125 0.3322 161THR HG2269229 7.177 8.087 18.572 -0.0029 -1.3021 2.3184 161THR HG2369230 7.334 8.010 18.599 3.7883 1.9006 -1.3921 161THR C69231 7.209 8.287 18.342 -0.3152 -0.3473 0.1845 161THR O69232 7.170 8.213 18.251 0.1492 0.1303 0.1382 162ALA N69233 7.117 8.370 18.396 -0.6719 -0.8602 -0.1108 162ALA HN69234 7.147 8.431 18.469 0.8477 -1.3436 -0.2965 162ALA CA69235 6.985 8.372 18.348 0.1946 -0.3293 -0.8569 162ALA HA69236 6.942 8.273 18.356 0.9927 -0.8021 -2.1764 162ALA CB69237 6.911 8.471 18.441 -0.1717 0.5410 0.1372 162ALA HB169238 6.802 8.479 18.423 -0.2688 0.9744 0.8678 162ALA HB269239 6.944 8.576 18.426 -1.0537 0.4989 -2.8237 162ALA HB369240 6.924 8.446 18.548 1.7318 2.4541 0.4279 162ALA C69241 6.971 8.414 18.200 -0.1949 0.3612 -0.7729 162ALA O69242 6.898 8.343 18.127 0.1852 0.1850 0.3366 163VAL N69243 7.042 8.516 18.160 0.0545 0.0778 0.9107 163VAL HN69244 7.091 8.560 18.235 -0.8601 -1.9384 2.8022 163VAL CA69245 7.051 8.567 18.020 0.1725 -0.4947 0.5155 163VAL HA69246 6.950 8.589 17.988 1.6147 0.2233 -4.4284 163VAL CB69247 7.126 8.702 18.010 0.4580 -0.4821 -0.5084 163VAL HB69248 7.219 8.686 18.068 -0.8129 1.1247 2.1333 163VAL CG169249 7.137 8.740 17.869 -0.7397 -1.0132 -0.9556 163VAL HG1169250 7.172 8.657 17.804 1.1618 -0.3203 -0.8797 163VAL HG1269251 7.203 8.830 17.874 -0.7856 -0.9991 -0.6098 163VAL HG1369252 7.035 8.773 17.842 -0.5905 1.5649 1.1954 163VAL CG269253 7.046 8.808 18.082 0.4080 -0.7808 0.4721 163VAL HG2169254 6.951 8.819 18.025 0.7815 -0.3164 -0.0647 163VAL HG2269255 7.094 8.907 18.067 0.5761 -1.0370 -0.7239 163VAL HG2369256 7.028 8.783 18.189 0.8407 0.3041 0.8151 163VAL C69257 7.101 8.461 17.926 0.2211 0.3874 -1.3603 163VAL O69258 7.049 8.428 17.824 0.0159 -0.2167 -0.0938 164GLY N69259 7.212 8.402 17.965 -0.0376 0.4208 -0.6848 164GLY HN69260 7.258 8.424 18.050 1.0376 1.2247 -1.4554 164GLY CA69261 7.283 8.299 17.899 0.6249 -0.3598 0.1916 164GLY HA169262 7.371 8.285 17.960 0.3958 -0.1612 0.5747 164GLY HA269263 7.296 8.333 17.798 -3.0185 0.1742 -0.2420 164GLY C69264 7.206 8.164 17.886 -0.2447 0.0358 -0.3215 164GLY O69265 7.238 8.088 17.790 0.4569 -0.0646 0.4017 165ALA N69266 7.116 8.133 17.982 0.3819 -0.3457 -0.1630 165ALA HN69267 7.117 8.184 18.068 1.1391 -0.9340 0.1949 165ALA CA69268 7.037 8.010 17.972 0.0100 -0.1337 -0.0377 165ALA HA69269 7.112 7.936 17.946 0.8818 0.0928 1.7021 165ALA CB69270 6.978 7.975 18.118 0.0205 -0.3177 0.2054 165ALA HB169271 6.904 7.892 18.111 -0.5723 0.2100 0.0490 165ALA HB269272 6.927 8.067 18.154 -2.5379 -2.0234 1.2350 165ALA HB369273 7.057 7.939 18.187 -0.6249 -1.9003 0.1614 165ALA C69274 6.936 8.014 17.861 0.1544 0.6206 0.0863 165ALA O69275 6.916 7.917 17.783 -0.1973 -0.8326 0.1135 166GLU N69276 6.878 8.133 17.839 -0.5641 -0.0103 -0.0225 166GLU HN69277 6.901 8.215 17.891 -0.7390 1.4898 -2.1979 166GLU CA69278 6.778 8.155 17.735 -0.4886 -0.1205 -0.3293 166GLU HA69279 6.716 8.070 17.716 -0.6107 -0.5355 1.7017 166GLU CB69280 6.689 8.283 17.778 0.3933 -0.0572 -0.6301 166GLU HB169281 6.622 8.310 17.693 -0.7824 2.5790 1.0004 166GLU HB269282 6.757 8.364 17.812 -0.7194 -0.1095 1.9485 166GLU CG69283 6.612 8.248 17.903 -0.1029 0.1142 0.4858 166GLU HG169284 6.570 8.344 17.939 -1.9940 -0.1759 -0.7726 166GLU HG269285 6.685 8.207 17.976 2.2854 1.2994 -1.1037 166GLU CD69286 6.490 8.154 17.876 0.6127 -0.5095 0.1428 166GLU OE169287 6.403 8.200 17.797 -0.0912 0.1685 0.2392 166GLU OE269288 6.477 8.053 17.942 0.1148 -0.4446 -0.1859 166GLU C69289 6.839 8.171 17.591 0.3348 -0.3723 0.2914 166GLU O69290 6.781 8.123 17.492 -0.7739 0.2474 0.6863 167ILE N69291 6.972 8.219 17.578 0.1652 -0.4373 0.1685 167ILE HN69292 7.013 8.266 17.656 0.5400 -0.3761 -0.0630 167ILE CA69293 7.057 8.205 17.458 0.4294 0.2701 -0.3774 167ILE HA69294 7.013 8.244 17.367 0.2969 -1.9801 -1.3483 167ILE CB69295 7.187 8.291 17.474 0.0272 -0.2731 0.3295 167ILE HB69296 7.237 8.261 17.568 -0.6947 -1.0926 0.4663 167ILE CG269297 7.277 8.266 17.350 -0.2193 0.2381 1.0069 167ILE HG2169298 7.300 8.158 17.350 -1.8526 -0.1369 1.0587 167ILE HG2269299 7.370 8.327 17.355 -0.0602 0.0282 0.5848 167ILE HG2369300 7.216 8.282 17.259 -2.7094 -1.1951 2.3151 167ILE CG169301 7.147 8.439 17.502 -0.1219 0.2710 0.3141 167ILE HG1169302 7.094 8.447 17.599 1.4198 -0.0878 1.2261 167ILE HG1269303 7.072 8.477 17.430 1.5916 4.6297 0.4972 167ILE CD69304 7.274 8.534 17.500 -0.1729 -0.3938 0.9501 167ILE HD169305 7.309 8.547 17.396 -0.7837 -0.7181 0.6990 167ILE HD269306 7.352 8.504 17.573 0.3859 0.6201 0.7857 167ILE HD369307 7.240 8.637 17.524 4.1541 0.5934 4.1275 167ILE C69308 7.087 8.067 17.415 0.3494 -0.4712 -0.5986 167ILE O69309 7.045 8.030 17.306 0.4645 0.0041 0.6994 168ILE N69310 7.144 7.982 17.504 -0.1235 -0.1449 -0.3158 168ILE HN69311 7.191 8.017 17.585 1.7419 0.4108 -1.5672 168ILE CA69312 7.181 7.850 17.458 -0.1425 0.1290 -0.0931 168ILE HA69313 7.226 7.870 17.362 -0.8909 -0.3398 -0.5533 168ILE CB69314 7.282 7.778 17.544 0.2171 0.5266 -0.0837 168ILE HB69315 7.366 7.844 17.575 1.4634 -0.5812 -0.9940 168ILE CG269316 7.221 7.738 17.684 -0.0187 0.6902 -0.4423 168ILE HG2169317 7.296 7.707 17.760 -0.8082 -1.1038 -0.3657 168ILE HG2269318 7.155 7.652 17.662 2.1649 -1.3219 0.4664 168ILE HG2369319 7.178 7.831 17.728 1.9703 1.6047 -0.3096 168ILE CG169320 7.353 7.658 17.469 1.0305 0.9918 0.1335 168ILE HG1169321 7.275 7.581 17.450 -0.6758 2.6704 0.0261 168ILE HG1269322 7.409 7.609 17.551 -1.7543 -2.2041 0.3847 168ILE CD69323 7.433 7.686 17.333 0.8175 0.7452 -0.7159 168ILE HD169324 7.515 7.760 17.343 0.1655 1.4475 -0.4513 168ILE HD269325 7.365 7.722 17.252 -0.6391 -0.4188 -0.0699 168ILE HD369326 7.478 7.586 17.313 -0.3431 -0.0452 0.4353 168ILE C69327 7.061 7.757 17.437 -0.0106 -0.0108 -0.1910 168ILE O69328 7.060 7.671 17.349 -0.0119 0.4220 -0.5696 169GLY N69329 6.943 7.782 17.506 -0.0425 -0.0765 0.3378 169GLY HN69330 6.951 7.856 17.572 1.4106 1.4507 -1.4206 169GLY CA69331 6.812 7.717 17.491 -0.2328 0.2336 -0.2424 169GLY HA169332 6.745 7.748 17.570 -0.1689 -1.4666 0.5264 169GLY HA269333 6.826 7.610 17.495 2.3323 0.5248 2.1003 169GLY C69334 6.745 7.742 17.366 0.1519 0.7108 -0.4262 169GLY O69335 6.703 7.662 17.281 0.5630 0.2984 -0.4632 170THR N69336 6.726 7.873 17.343 -0.1508 -0.0693 -0.3161 170THR HN69337 6.769 7.939 17.405 3.1233 -0.4496 -1.9747 170THR CA69338 6.664 7.927 17.222 -0.1956 0.2480 -1.2206 170THR HA69339 6.572 7.872 17.211 0.5405 -1.1596 -0.5770 170THR CB69340 6.612 8.069 17.236 -0.1154 0.0428 -0.2400 170THR HB69341 6.695 8.142 17.224 0.7690 -0.5081 1.9269 170THR OG169342 6.553 8.091 17.360 -0.5284 -0.2304 -0.0956 170THR HG169343 6.631 8.108 17.413 1.1245 0.1812 -2.5047 170THR CG269344 6.504 8.098 17.134 -0.3027 -0.1932 -0.4217 170THR HG2169345 6.529 8.060 17.033 0.5493 0.7219 -0.5751 170THR HG2269346 6.478 8.206 17.128 -0.8028 -0.1230 1.9148 170THR HG2369347 6.412 8.042 17.162 -0.0089 -0.3241 0.3013 170THR C69348 6.748 7.912 17.098 -0.0411 -0.0411 -0.4942 170THR O69349 6.694 7.888 16.991 -0.4362 0.4305 0.8953 171PHE N69350 6.885 7.911 17.107 0.0282 -0.8560 -0.6793 171PHE HN69351 6.928 7.916 17.197 -0.2489 0.2937 -0.5948 171PHE CA69352 6.975 7.872 16.994 -0.0992 0.1997 -0.2450 171PHE HA69353 6.971 7.947 16.917 1.4698 0.6520 0.0846 171PHE CB69354 7.116 7.870 17.055 0.1504 0.0801 -0.6750 171PHE HB169355 7.131 7.805 17.144 -1.0732 1.7552 0.8234 171PHE HB269356 7.126 7.972 17.096 -0.3836 -0.2092 0.2216 171PHE CG69357 7.222 7.846 16.950 0.0951 0.6503 0.5636 171PHE CD169358 7.263 7.952 16.871 -0.1615 0.1095 0.3857 171PHE HD169359 7.208 8.045 16.865 0.2237 0.2542 -1.9296 171PHE CE169360 7.371 7.936 16.780 0.2004 0.4378 0.1585 171PHE HE169361 7.401 8.018 16.718 1.9173 0.5520 1.0686 171PHE CZ69362 7.447 7.816 16.775 0.3794 -0.2808 0.4308 171PHE HZ69363 7.533 7.814 16.711 0.3096 0.9008 0.2916 171PHE CD269364 7.288 7.720 16.940 -0.0077 0.4534 0.4448 171PHE HD269365 7.252 7.641 17.003 1.2887 -0.4302 0.1217 171PHE CE269366 7.396 7.701 16.851 0.3914 -0.3848 -0.0107 171PHE HE269367 7.439 7.603 16.835 -0.5993 -1.3078 2.5418 171PHE C69368 6.944 7.735 16.945 0.4163 -0.0344 0.3050 171PHE O69369 6.921 7.712 16.829 0.1873 0.5137 0.9335 172VAL N69370 6.929 7.637 17.028 0.5121 0.3140 -0.6692 172VAL HN69371 6.935 7.649 17.127 0.5724 -2.5107 -0.2284 172VAL CA69372 6.887 7.505 16.994 -0.1128 -0.1212 0.3101 172VAL HA69373 6.950 7.465 16.915 -0.0395 -0.1071 0.3619 172VAL CB69374 6.871 7.402 17.104 -0.0495 -0.1428 -0.7047 172VAL HB69375 6.785 7.422 17.171 -0.9816 -2.6602 -1.0456 172VAL CG169376 6.846 7.260 17.047 0.2779 0.2214 -0.8398 172VAL HG1169377 6.742 7.255 17.007 -0.0844 -0.2222 0.1164 172VAL HG1269378 6.865 7.187 17.129 -2.2045 -1.1870 -1.3828 172VAL HG1369379 6.916 7.233 16.965 1.2799 -4.1056 1.1175 172VAL CG269380 7.009 7.388 17.176 0.0701 -0.2492 -0.5135 172VAL HG2169381 7.076 7.341 17.101 -1.2256 -0.6296 -1.4737 172VAL HG2269382 7.000 7.325 17.267 1.6574 0.3711 0.1102 172VAL HG2369383 7.051 7.487 17.203 -1.1968 0.3877 -0.7777 172VAL C69384 6.751 7.505 16.922 0.0404 -0.3606 -0.1021 172VAL O69385 6.733 7.454 16.812 -0.1758 -0.1447 0.1963 173LEU N69386 6.647 7.570 16.982 -0.3153 0.4502 0.5035 173LEU HN69387 6.659 7.613 17.071 -2.4935 1.8112 0.2074 173LEU CA69388 6.521 7.576 16.922 -0.4643 -0.0572 0.2648 173LEU HA69389 6.480 7.476 16.922 -0.4084 -0.0951 -1.1835 173LEU CB69390 6.430 7.658 17.017 -0.2541 0.5930 0.8289 173LEU HB169391 6.486 7.754 17.023 0.8176 -0.0645 1.7752 173LEU HB269392 6.447 7.609 17.115 0.5102 0.3903 0.6058 173LEU CG69393 6.284 7.670 16.978 0.1215 -0.0193 -0.2275 173LEU HG69394 6.274 7.750 16.902 -0.0890 -0.8811 -1.1313 173LEU CD169395 6.217 7.548 16.928 -0.5585 -0.2159 0.0691 173LEU HD1169396 6.210 7.465 17.002 -3.7657 -0.9284 -0.8781 173LEU HD1269397 6.276 7.504 16.845 0.7723 1.2555 0.1842 173LEU HD1369398 6.110 7.567 16.907 -0.8611 -1.0449 0.8001 173LEU CD269399 6.202 7.726 17.097 0.2770 0.5914 -0.0228 173LEU HD2169400 6.220 7.656 17.181 1.3750 1.3191 0.3705 173LEU HD2269401 6.095 7.731 17.067 0.3054 -1.2915 -0.5295 173LEU HD2369402 6.237 7.828 17.125 0.2136 1.2319 -2.1139 173LEU C69403 6.508 7.630 16.782 0.4692 0.2618 -0.5345 173LEU O69404 6.441 7.574 16.694 -0.4782 -0.0488 -0.7406 174VAL N69405 6.575 7.741 16.759 -0.3447 0.2396 0.2048 174VAL HN69406 6.621 7.792 16.831 -1.5127 0.6202 0.7136 174VAL CA69407 6.572 7.804 16.628 -0.1474 0.5535 0.4744 174VAL HA69408 6.473 7.791 16.589 -0.1708 2.1029 -0.0645 174VAL CB69409 6.586 7.957 16.642 -0.2315 0.4700 0.1615 174VAL HB69410 6.685 7.979 16.689 0.5663 -3.9857 1.0302 174VAL CG169411 6.579 8.028 16.504 -0.1308 0.4722 0.0205 174VAL HG1169412 6.550 8.133 16.528 -2.0401 -0.7153 3.5393 174VAL HG1269413 6.490 7.984 16.454 -0.3284 1.0850 -0.1816 174VAL HG1369414 6.666 8.015 16.436 -0.8726 0.4926 -0.9715 174VAL CG269415 6.471 8.005 16.731 -0.2743 0.1674 -0.0323 174VAL HG2169416 6.487 8.114 16.744 -1.1609 0.1515 1.5095 174VAL HG2269417 6.481 7.968 16.835 -4.0818 0.2548 0.4996 174VAL HG2369418 6.370 7.989 16.686 0.8680 -1.2284 -2.2837 174VAL C69419 6.660 7.740 16.530 -0.6465 0.0786 0.0396 174VAL O69420 6.634 7.737 16.409 0.2126 0.2262 0.2499 175TYR N69421 6.780 7.682 16.576 0.7090 0.5916 0.1088 175TYR HN69422 6.800 7.671 16.673 -0.5614 -0.2451 0.2990 175TYR CA69423 6.862 7.608 16.481 -0.3034 0.2824 -0.4454 175TYR HA69424 6.880 7.670 16.395 0.7069 1.5089 0.6199 175TYR CB69425 7.009 7.598 16.539 0.8668 -0.0243 0.2408 175TYR HB169426 7.002 7.559 16.643 2.3158 0.2321 0.4532 175TYR HB269427 7.060 7.696 16.533 1.8404 -0.4133 1.4897 175TYR CG69428 7.098 7.487 16.476 -0.1497 -0.4758 0.1046 175TYR CD169429 7.141 7.512 16.345 -0.6468 0.0745 -0.6123 175TYR HD169430 7.114 7.597 16.284 0.5684 0.9878 0.0828 175TYR CE169431 7.223 7.415 16.283 -0.0605 0.3053 0.5534 175TYR HE169432 7.269 7.424 16.186 2.4462 0.8845 1.7214 175TYR CZ69433 7.264 7.297 16.357 -0.2995 0.0495 -0.9041 175TYR OH69434 7.355 7.201 16.311 0.1266 0.2327 -0.3006 175TYR HH69435 7.379 7.213 16.219 1.5921 -3.1047 -0.5377 175TYR CD269436 7.141 7.377 16.550 0.8390 0.3345 0.1985 175TYR HD269437 7.102 7.363 16.650 0.0895 0.4690 -0.0704 175TYR CE269438 7.225 7.283 16.490 -0.1392 -0.2390 0.8138 175TYR HE269439 7.259 7.194 16.539 -0.5104 -2.2383 -2.2753 175TYR C69440 6.799 7.480 16.431 -0.6219 -0.0478 -0.8234 175TYR O69441 6.810 7.440 16.315 0.1862 -0.0845 -0.5471 176THR N69442 6.722 7.411 16.520 -0.3256 -0.0217 0.1101 176THR HN69443 6.705 7.454 16.608 0.4627 0.2703 0.1281 176THR CA69444 6.640 7.296 16.479 -0.1887 0.3135 0.5337 176THR HA69445 6.708 7.226 16.432 -1.6761 -1.0641 0.3473 176THR CB69446 6.566 7.217 16.594 -0.9490 -0.3517 -0.6097 176THR HB69447 6.476 7.270 16.631 -0.7986 -2.2316 2.8963 176THR OG169448 6.656 7.198 16.702 0.0367 0.1507 -0.8932 176THR HG169449 6.676 7.284 16.741 1.1540 0.1435 -1.3971 176THR CG269450 6.525 7.079 16.556 0.7390 -0.0657 0.0639 176THR HG2169451 6.517 7.016 16.647 1.2412 -1.2868 -0.7207 176THR HG2269452 6.591 7.028 16.483 -3.0386 -1.2388 -2.8817 176THR HG2369453 6.434 7.084 16.492 0.6168 -0.1887 0.2271 176THR C69454 6.532 7.339 16.384 -0.1319 0.0435 0.0279 176THR O69455 6.511 7.279 16.278 0.0059 0.0804 -0.2800 177VAL N69456 6.460 7.452 16.413 0.0347 0.4650 -0.4440 177VAL HN69457 6.470 7.498 16.501 1.3276 1.0938 -0.8992 177VAL CA69458 6.364 7.509 16.315 -0.4702 -0.3823 -0.4915 177VAL HA69459 6.289 7.434 16.296 0.9137 -2.6672 2.4016 177VAL CB69460 6.294 7.637 16.374 -0.9382 0.2186 -0.2569 177VAL HB69461 6.375 7.701 16.415 -0.0543 -0.2552 -1.2004 177VAL CG169462 6.217 7.722 16.266 -0.4487 0.0983 -0.6587 177VAL HG1169463 6.125 7.771 16.303 -0.3114 -0.7051 0.8342 177VAL HG1269464 6.184 7.650 16.189 0.8014 -0.6066 -0.5592 177VAL HG1369465 6.288 7.794 16.219 -3.7777 3.4270 -1.0861 177VAL CG269466 6.185 7.589 16.478 0.3853 -0.1817 0.1910 177VAL HG2169467 6.199 7.490 16.527 -0.1068 -1.0487 -1.3735 177VAL HG2269468 6.093 7.583 16.417 0.1575 -0.9999 0.6017 177VAL HG2369469 6.169 7.670 16.553 1.4084 -0.8941 1.2209 177VAL C69470 6.428 7.545 16.180 0.6954 -0.5935 -0.1153 177VAL O69471 6.362 7.515 16.081 0.0039 0.0914 0.1937 178PHE N69472 6.549 7.604 16.170 0.1636 0.0646 -1.2061 178PHE HN69473 6.590 7.656 16.244 0.0622 -1.5585 0.0580 178PHE CA69474 6.626 7.617 16.049 -0.1239 0.1374 0.6943 178PHE HA69475 6.559 7.667 15.981 2.7505 0.9760 -1.7395 178PHE CB69476 6.753 7.689 16.068 -0.2106 -0.0562 0.0863 178PHE HB169477 6.831 7.678 15.990 -0.6763 2.4050 -0.8068 178PHE HB269478 6.786 7.670 16.173 -0.1910 1.4957 0.3834 178PHE CG69479 6.727 7.842 16.063 0.0976 0.0131 0.1960 178PHE CD169480 6.685 7.902 15.942 0.0326 -0.1097 -0.3031 178PHE HD169481 6.679 7.845 15.851 2.9952 -0.8682 -0.1426 178PHE CE169482 6.672 8.044 15.943 -0.7656 -0.5536 -0.7025 178PHE HE169483 6.643 8.091 15.850 -0.2874 -0.3022 -0.7264 178PHE CZ69484 6.695 8.124 16.049 -0.6875 -1.2018 0.2882 178PHE HZ69485 6.686 8.231 16.038 1.9654 -0.8665 0.7569 178PHE CD269486 6.749 7.922 16.174 0.1919 0.2128 -0.3301 178PHE HD269487 6.780 7.868 16.263 -1.0092 -1.8425 -1.0884 178PHE CE269488 6.732 8.063 16.168 0.2843 0.2627 -0.6258 178PHE HE269489 6.751 8.117 16.259 1.1554 -1.1129 0.0420 178PHE C69490 6.656 7.492 15.976 0.5967 -0.1041 -0.1746 178PHE O69491 6.627 7.477 15.857 0.7464 0.3064 0.4476 179SER N69492 6.705 7.394 16.053 0.3797 -0.1702 -0.0916 179SER HN69493 6.735 7.417 16.145 3.1644 -0.6079 -0.8102 179SER CA69494 6.743 7.258 16.011 0.1123 0.3309 -0.5199 179SER HA69495 6.810 7.263 15.927 0.9577 -0.6542 0.0630 179SER CB69496 6.816 7.183 16.121 0.1456 -0.1826 -0.1527 179SER HB169497 6.854 7.088 16.078 1.2537 0.0540 0.2686 179SER HB269498 6.751 7.174 16.210 0.7024 1.3648 0.4586 179SER OG69499 6.931 7.255 16.158 0.2879 0.3687 0.0426 179SER HG169500 6.910 7.317 16.228 1.1480 -1.6435 2.2406 179SER C69501 6.618 7.178 15.963 0.5847 -0.3761 -0.1381 179SER O69502 6.630 7.088 15.877 -0.0635 0.1194 0.1204 180ALA N69503 6.498 7.209 16.019 0.0519 -0.2522 -0.7436 180ALA HN69504 6.490 7.270 16.097 -1.3315 -0.3355 -0.7896 180ALA CA69505 6.374 7.143 15.996 -0.0692 -0.0713 0.7732 180ALA HA69506 6.384 7.041 15.961 2.7686 0.4292 -0.1000 180ALA CB69507 6.303 7.138 16.130 0.5360 -0.4612 0.5853 180ALA HB169508 6.285 7.238 16.175 -1.2759 -1.3894 2.0861 180ALA HB269509 6.369 7.085 16.202 1.6129 3.0023 2.3577 180ALA HB369510 6.204 7.089 16.122 0.3796 0.0874 -5.1242 180ALA C69511 6.291 7.215 15.887 0.3515 0.1614 -0.5610 180ALA O69512 6.182 7.169 15.846 0.1008 -0.8968 0.2669 181THR N69513 6.336 7.333 15.828 0.5732 0.5788 0.5595 181THR HN69514 6.422 7.380 15.849 0.8008 0.9824 -1.1856 181THR CA69515 6.272 7.392 15.716 0.0315 0.5374 -0.1834 181THR HA69516 6.167 7.393 15.742 0.4899 0.4190 1.8070 181THR CB69517 6.324 7.533 15.664 -0.4562 -0.6391 -0.5032 181THR HB69518 6.262 7.566 15.578 0.1503 0.2494 -0.6110 181THR OG169519 6.465 7.518 15.644 0.0899 -0.3188 0.0916 181THR HG169520 6.510 7.510 15.729 -0.7392 -1.7514 0.4237 181THR CG269521 6.303 7.638 15.768 0.0722 0.4264 0.0800 181THR HG2169522 6.359 7.620 15.862 -0.4231 1.9968 0.7009 181THR HG2269523 6.195 7.661 15.781 0.1627 -0.2213 2.5478 181THR HG2369524 6.339 7.739 15.740 -1.6436 0.9239 -0.5082 181THR C69525 6.272 7.303 15.595 -0.0431 0.5966 -0.2780 181THR O69526 6.362 7.221 15.570 0.3534 -0.1990 -0.6003 182ASP N69527 6.166 7.302 15.510 0.0392 -0.2247 -0.3385 182ASP HN69528 6.073 7.331 15.529 0.5280 1.3977 -0.2641 182ASP CA69529 6.190 7.254 15.375 0.5705 -0.2884 0.0772 182ASP HA69530 6.267 7.178 15.378 1.2160 0.0752 -3.2149 182ASP CB69531 6.075 7.162 15.332 -0.3486 0.5079 0.4627 182ASP HB169532 5.977 7.214 15.339 -1.4967 -1.3981 -0.5872 182ASP HB269533 6.066 7.081 15.408 -2.1438 -1.1138 -1.3855 182ASP CG69534 6.093 7.097 15.200 0.0082 0.3387 0.5713 182ASP OD169535 6.099 6.972 15.178 0.4122 -0.0024 0.0624 182ASP OD269536 6.102 7.173 15.100 0.6337 0.1403 -0.6546 182ASP C69537 6.225 7.372 15.281 0.7977 -0.1657 -0.2586 182ASP O69538 6.146 7.468 15.277 0.0686 0.4885 -0.6047 183PRO N69539 6.330 7.371 15.206 -0.8596 0.1061 0.0016 183PRO CD69540 6.431 7.265 15.200 0.2362 -0.1187 0.1278 183PRO HD169541 6.385 7.184 15.140 -0.6508 0.2494 0.2959 183PRO HD269542 6.455 7.229 15.302 0.0925 0.0574 0.2220 183PRO CA69543 6.355 7.472 15.110 -0.1875 -0.7121 0.5517 183PRO HA69544 6.359 7.560 15.172 2.0834 -1.6430 1.8667 183PRO CB69545 6.497 7.442 15.048 0.1766 0.6475 -0.8145 183PRO HB169546 6.555 7.537 15.048 -0.4810 1.0757 -2.1144 183PRO HB269547 6.490 7.397 14.947 0.5794 -3.4059 0.7672 183PRO CG69548 6.558 7.328 15.133 0.1815 0.0075 0.1533 183PRO HG169549 6.609 7.256 15.065 -0.5471 0.5632 -1.0168 183PRO HG269550 6.629 7.375 15.205 -1.5863 -0.5826 2.4095 183PRO C69551 6.254 7.499 15.006 -0.6349 0.4569 0.1221 183PRO O69552 6.267 7.608 14.950 0.0240 -0.4765 -0.2431 184LYS N69553 6.160 7.413 14.962 0.4646 0.3718 0.3487 184LYS HN69554 6.147 7.331 15.018 -0.2023 0.0270 -0.2971 184LYS CA69555 6.082 7.419 14.836 -0.3971 0.2768 -0.6698 184LYS HA69556 6.086 7.522 14.807 1.0071 -0.0372 -1.7101 184LYS CB69557 6.134 7.315 14.728 0.1209 -0.9812 0.0774 184LYS HB169558 6.069 7.313 14.638 -0.1567 -1.6635 0.2887 184LYS HB269559 6.133 7.213 14.772 0.4804 -1.5984 -1.3218 184LYS CG69560 6.281 7.335 14.678 -0.6247 -0.2504 0.2276 184LYS HG169561 6.350 7.317 14.763 0.1914 1.7000 0.0405 184LYS HG269562 6.285 7.443 14.652 -0.6389 -0.4653 -0.7247 184LYS CD69563 6.319 7.252 14.554 0.6232 0.5331 0.3704 184LYS HD169564 6.240 7.253 14.477 1.4098 0.1202 -0.4563 184LYS HD269565 6.336 7.146 14.584 -1.0452 0.5538 1.5246 184LYS CE69566 6.450 7.294 14.484 -0.2673 -0.9281 -0.7288 184LYS HE169567 6.444 7.405 14.482 0.3825 -0.8432 0.9279 184LYS HE269568 6.462 7.250 14.383 0.0625 0.1991 -1.1992 184LYS NZ69569 6.573 7.285 14.561 -0.2923 0.0661 -0.2229 184LYS HZ169570 6.648 7.327 14.501 -0.4188 -1.1052 -1.2545 184LYS HZ269571 6.592 7.185 14.581 2.1168 0.4946 0.0111 184LYS HZ369572 6.566 7.325 14.657 0.3694 -2.4631 0.9715 184LYS C69573 5.937 7.384 14.856 -0.1438 -0.1260 0.4027 184LYS O69574 5.851 7.404 14.766 -0.5197 0.1154 0.1322 185ARG N69575 5.892 7.342 14.974 1.1577 0.1485 -0.3582 185ARG HN69576 5.957 7.306 15.040 1.1728 1.2716 0.2591 185ARG CA69577 5.746 7.334 15.011 0.1715 0.5761 0.2685 185ARG HA69578 5.688 7.357 14.923 -1.1095 -0.0933 0.9150 185ARG CB69579 5.706 7.200 15.063 0.2001 0.3860 -0.2568 185ARG HB169580 5.596 7.182 15.063 0.4294 -1.1368 0.1706 185ARG HB269581 5.743 7.192 15.167 -0.6043 -0.9962 -0.0495 185ARG CG69582 5.766 7.072 14.998 -0.3152 -0.3219 -0.4311 185ARG HG169583 5.713 6.998 15.061 -0.4982 -1.2854 -1.6912 185ARG HG269584 5.876 7.077 15.015 0.3207 2.7119 -4.1137 185ARG CD69585 5.727 7.062 14.848 -0.4791 -0.6350 0.1795 185ARG HD169586 5.796 7.130 14.793 -0.2194 -0.1242 1.1065 185ARG HD269587 5.624 7.098 14.828 -0.8876 -1.3696 0.8986 185ARG NE69588 5.737 6.922 14.803 0.4001 -0.3411 -0.4916 185ARG HE69589 5.744 6.848 14.871 -0.6911 -1.2614 -1.3348 185ARG CZ69590 5.716 6.884 14.682 -0.0236 -0.3921 -0.0525 185ARG NH169591 5.671 6.967 14.592 -1.1934 -0.3799 -0.1563 185ARG HH1169592 5.654 7.058 14.629 1.5764 0.4659 -0.7094 185ARG HH1269593 5.646 6.941 14.498 -0.9663 1.9952 -0.9313 185ARG NH269594 5.731 6.755 14.664 0.2893 -0.0307 0.5685 185ARG HH2169595 5.712 6.723 14.572 -0.2543 0.9955 0.3156 185ARG HH2269596 5.760 6.702 14.744 -1.8871 1.2591 2.3176 185ARG C69597 5.711 7.448 15.102 0.9071 0.6274 -0.0603 185ARG O69598 5.787 7.485 15.199 0.4634 -0.0324 -0.1153 186SER N69599 5.592 7.514 15.080 -0.0908 -0.2351 -0.5955 186SER HN69600 5.539 7.488 14.999 -1.0068 -0.9852 0.2264 186SER CA69601 5.555 7.638 15.151 -0.3969 -0.4026 0.3762 186SER HA69602 5.606 7.636 15.246 0.9880 2.2807 -0.2173 186SER CB69603 5.613 7.762 15.092 0.5775 -0.0781 -0.7259 186SER HB169604 5.723 7.770 15.085 0.7477 0.0983 1.5798 186SER HB269605 5.575 7.848 15.151 -0.0412 -0.3434 -0.7245 186SER OG69606 5.570 7.791 14.958 0.0099 0.3365 -0.1345 186SER HG169607 5.591 7.711 14.910 0.0116 0.2985 -0.0705 186SER C69608 5.405 7.646 15.174 0.2683 0.3319 -0.1474 186SER O69609 5.323 7.563 15.121 0.2388 0.3620 -0.4816 187ALA N69610 5.369 7.737 15.267 -0.6949 0.4194 -0.2068 187ALA HN69611 5.439 7.792 15.312 0.1526 -2.4387 2.3815 187ALA CA69612 5.235 7.784 15.298 -0.1220 0.3331 0.0389 187ALA HA69613 5.193 7.695 15.342 0.1451 -1.8448 -3.6210 187ALA CB69614 5.227 7.904 15.390 0.3612 0.1482 0.0774 187ALA HB169615 5.278 7.986 15.334 1.3919 -0.7823 -0.3751 187ALA HB269616 5.291 7.879 15.477 -0.2065 -0.1167 0.4161 187ALA HB369617 5.128 7.932 15.432 0.9600 0.0205 1.6370 187ALA C69618 5.140 7.821 15.184 0.2567 0.4466 0.0724 187ALA O69619 5.187 7.855 15.070 0.0960 -0.6255 -0.2948 188ARG N69620 5.004 7.817 15.211 -0.6146 -0.1688 0.2548 188ARG HN69621 4.973 7.784 15.300 0.0578 -0.7133 0.3047 188ARG CA69622 4.902 7.860 15.121 0.2441 0.3707 0.5566 188ARG HA69623 4.920 7.793 15.039 2.1487 0.4282 0.8964 188ARG CB69624 4.755 7.846 15.174 -0.1838 0.6526 0.6049 188ARG HB169625 4.746 7.902 15.269 -0.0317 1.9334 -0.1163 188ARG HB269626 4.758 7.737 15.198 2.3483 0.6248 0.4807 188ARG CG69627 4.640 7.885 15.077 0.1639 -1.2707 0.2054 188ARG HG169628 4.656 7.840 14.976 -2.0239 0.7933 -1.1645 188ARG HG269629 4.649 7.995 15.068 1.5622 -1.4943 -2.0967 188ARG CD69630 4.500 7.863 15.136 0.1829 0.7872 0.3243 188ARG HD169631 4.502 7.754 15.156 1.8440 0.8398 0.6149 188ARG HD269632 4.413 7.890 15.072 1.4405 2.5670 -0.7507 188ARG NE69633 4.494 7.929 15.270 -0.3745 -0.7071 0.0269 188ARG HE69634 4.554 8.007 15.288 -0.7186 -0.6745 1.1043 188ARG CZ69635 4.404 7.901 15.361 -0.3681 -0.0487 0.4312 188ARG NH169636 4.321 7.797 15.353 0.3137 0.3264 0.4005 188ARG HH1169637 4.309 7.754 15.263 -1.3867 -1.1377 1.2660 188ARG HH1269638 4.257 7.755 15.417 0.7216 -2.6380 -0.9768 188ARG NH269639 4.434 7.949 15.480 0.0232 0.0219 0.2418 188ARG HH2169640 4.519 8.001 15.489 0.5059 -0.8914 1.2732 188ARG HH2269641 4.375 7.926 15.557 -1.3039 -0.1141 -0.7855 188ARG C69642 4.915 8.013 15.085 0.0685 -0.1174 -0.5728 188ARG O69643 4.906 8.096 15.172 0.2991 -0.0757 0.1912 189ASP N69644 4.932 8.035 14.953 0.0375 0.7686 -0.1342 189ASP HN69645 4.920 7.962 14.886 -0.2310 0.9320 -0.2656 189ASP CA69646 4.945 8.164 14.887 -0.4662 0.6165 0.3560 189ASP HA69647 4.988 8.142 14.791 -0.6382 -2.3494 0.8887 189ASP CB69648 4.814 8.241 14.882 0.5145 -0.1904 0.1052 189ASP HB169649 4.823 8.325 14.811 2.0978 0.1689 0.6827 189ASP HB269650 4.763 8.265 14.978 3.2673 0.1771 1.5995 189ASP CG69651 4.708 8.165 14.817 -0.4212 -0.1155 0.0365 189ASP OD169652 4.743 8.099 14.713 0.0892 0.0603 -0.1482 189ASP OD269653 4.590 8.176 14.850 0.6913 0.0260 -0.1399 189ASP C69654 5.053 8.250 14.950 0.5880 0.8094 0.1794 189ASP O69655 5.050 8.369 14.954 0.2838 -0.4784 -0.7979 190SER N69656 5.161 8.183 14.988 0.0685 0.7489 -0.5463 190SER HN69657 5.175 8.086 14.969 4.3555 1.0272 0.1631 190SER CA69658 5.275 8.247 15.057 -0.1898 0.5854 0.4054 190SER HA69659 5.301 8.331 14.995 -1.8781 0.2070 -0.8824 190SER CB69660 5.236 8.305 15.193 -0.0631 0.1338 -0.1367 190SER HB169661 5.158 8.382 15.174 -0.6402 0.0456 1.6481 190SER HB269662 5.325 8.342 15.248 -0.1758 0.7650 -0.3750 190SER OG69663 5.178 8.202 15.275 -0.0894 -0.1881 0.6204 190SER HG169664 5.104 8.161 15.231 0.3505 -1.6474 1.1624 190SER C69665 5.398 8.160 15.053 -0.3862 0.5181 0.2437 190SER O69666 5.386 8.042 15.020 0.0011 -0.4048 -0.2044 191HSD N69667 5.514 8.226 15.068 -0.0057 -0.1823 0.1601 191HSD HN69668 5.517 8.326 15.067 1.3010 -0.2109 0.1157 191HSD CA69669 5.636 8.153 15.060 0.2437 1.1670 -0.6834 191HSD HA69670 5.614 8.058 15.014 -1.7324 0.8058 0.8477 191HSD CB69671 5.753 8.207 14.986 0.2538 0.2467 0.1857 191HSD HB169672 5.844 8.145 15.001 -0.0675 0.2792 2.7048 191HSD HB269673 5.780 8.311 15.015 0.4865 0.1246 0.4138 191HSD ND169674 5.622 8.229 14.762 -0.2415 -0.1632 -0.6167 191HSD HD169675 5.532 8.245 14.803 -0.5313 -1.7252 -0.5867 191HSD CG69676 5.740 8.199 14.832 0.4520 -0.0654 0.0319 191HSD CE169677 5.652 8.213 14.634 0.0533 -0.8333 -0.2207 191HSD HE169678 5.581 8.230 14.554 -1.8557 -1.3424 1.2933 191HSD NE269679 5.776 8.179 14.609 0.1716 -0.4455 -0.0720 191HSD CD269680 5.833 8.171 14.738 -0.5287 0.3432 0.0408 191HSD HD269681 5.936 8.139 14.748 -0.6598 -1.0521 -2.2827 191HSD C69682 5.688 8.107 15.194 -0.7016 -0.1567 0.1276 191HSD O69683 5.797 8.044 15.204 0.0624 0.9414 0.0945 192ILE N69684 5.612 8.125 15.306 0.0167 0.1210 0.1235 192ILE HN69685 5.530 8.182 15.305 1.7363 2.7631 -0.8158 192ILE CA69686 5.654 8.073 15.438 -0.2994 -0.0808 0.6596 192ILE HA69687 5.746 8.128 15.451 -0.5373 1.2469 -2.3209 192ILE CB69688 5.544 8.115 15.543 0.1875 -0.2497 -0.7421 192ILE HB69689 5.458 8.045 15.549 1.7479 -2.1915 0.2056 192ILE CG269690 5.623 8.110 15.674 -0.1626 -0.2443 0.1365 192ILE HG2169691 5.654 8.005 15.691 -0.7660 -0.5553 -0.6091 192ILE HG2269692 5.558 8.146 15.756 0.6453 0.9929 0.2708 192ILE HG2369693 5.710 8.179 15.667 -0.0939 -0.4391 -1.2260 192ILE CG169694 5.486 8.257 15.515 -0.6337 0.1118 -0.4630 192ILE HG1169695 5.403 8.289 15.582 -1.0553 1.6539 -1.6458 192ILE HG1269696 5.423 8.272 15.424 -2.9715 -2.3623 0.6305 192ILE CD69697 5.593 8.372 15.526 0.3243 0.2817 -0.5252 192ILE HD169698 5.679 8.351 15.459 0.5037 2.0046 -0.8710 192ILE HD269699 5.631 8.394 15.628 0.5899 0.1622 -0.5970 192ILE HD369700 5.546 8.464 15.486 -0.6109 -1.5770 -4.1342 192ILE C69701 5.684 7.919 15.448 0.8391 -0.2188 -0.4311 192ILE O69702 5.595 7.848 15.405 0.9177 0.0066 -0.5713 193PRO N69703 5.793 7.867 15.498 -0.4717 0.2040 -0.2995 193PRO CD69704 5.907 7.953 15.542 0.2812 0.3698 -0.0418 193PRO HD169705 5.918 7.964 15.652 -0.1741 1.0380 -0.0548 193PRO HD269706 5.912 8.047 15.483 -0.7739 -0.0834 -0.8745 193PRO CA69707 5.831 7.726 15.495 0.1450 0.2531 0.1933 193PRO HA69708 5.828 7.700 15.391 2.5174 0.4255 0.0193 193PRO CB69709 5.975 7.731 15.552 0.2935 0.0173 -0.2827 193PRO HB169710 6.028 7.641 15.514 -0.9265 -0.8451 0.0173 193PRO HB269711 5.978 7.736 15.663 -0.7210 0.5555 -0.2706 193PRO CG69712 6.028 7.866 15.507 0.0620 -0.7100 -0.8820 193PRO HG169713 6.123 7.895 15.555 -0.2678 0.1851 -0.7503 193PRO HG269714 6.028 7.873 15.396 -0.5554 -1.2813 -0.9248 193PRO C69715 5.740 7.632 15.558 0.1410 0.1299 -0.2600 193PRO O69716 5.698 7.650 15.669 0.7030 -0.2446 -0.1740 194VAL N69717 5.715 7.518 15.490 -0.2203 0.5544 0.3402 194VAL HN69718 5.738 7.511 15.393 0.9350 -0.9535 0.6962 194VAL CA69719 5.646 7.405 15.560 -0.0107 -0.1895 -0.1928 194VAL HA69720 5.584 7.452 15.635 0.0036 2.6822 -1.8272 194VAL CB69721 5.549 7.320 15.475 -0.3033 0.3915 -0.1065 194VAL HB69722 5.606 7.292 15.383 -1.3784 0.4836 -0.8229 194VAL CG169723 5.509 7.187 15.538 0.5378 -0.0773 -0.3525 194VAL HG1169724 5.474 7.197 15.643 0.1183 -1.7718 -0.3131 194VAL HG1269725 5.595 7.117 15.537 0.4170 -0.2209 -0.9033 194VAL HG1369726 5.424 7.145 15.481 -1.0754 1.2964 0.9490 194VAL CG269727 5.415 7.389 15.426 -0.6015 0.1832 0.7193 194VAL HG2169728 5.352 7.401 15.516 -1.3384 -2.3565 0.6367 194VAL HG2269729 5.370 7.319 15.352 -1.0128 -2.2561 3.0979 194VAL HG2369730 5.428 7.485 15.372 -0.1777 -0.5471 -0.5561 194VAL C69731 5.750 7.326 15.645 0.1332 -0.6699 -0.4927 194VAL O69732 5.825 7.246 15.593 -0.2475 -0.0470 -0.0667 195LEU N69733 5.749 7.354 15.781 -0.3562 -0.4628 -0.2864 195LEU HN69734 5.692 7.432 15.808 -1.8679 -0.2498 -3.5744 195LEU CA69735 5.826 7.289 15.884 0.6071 0.3334 -1.0121 195LEU HA69736 5.932 7.293 15.861 1.2007 0.0731 1.4046 195LEU CB69737 5.805 7.362 16.024 -0.8512 0.0005 0.9880 195LEU HB169738 5.862 7.305 16.100 0.8941 -2.3621 -1.8901 195LEU HB269739 5.696 7.361 16.044 -1.4498 0.8072 -1.7823 195LEU CG69740 5.855 7.506 16.025 -0.1086 0.0902 -0.1487 195LEU HG69741 5.797 7.553 15.942 -1.4536 -1.1248 0.0693 195LEU CD169742 5.837 7.577 16.161 0.3986 -0.4719 -0.3622 195LEU HD1169743 5.883 7.519 16.245 0.4909 -2.2325 -1.5603 195LEU HD1269744 5.729 7.594 16.180 -0.3358 -2.1784 -2.5295 195LEU HD1369745 5.871 7.682 16.152 -1.7068 0.2822 -0.0279 195LEU CD269746 6.002 7.522 15.992 -0.0286 -0.1143 0.2986 195LEU HD2169747 6.023 7.629 15.969 -0.2146 -0.0943 0.2240 195LEU HD2269748 6.032 7.457 15.907 0.1385 -1.7307 1.5490 195LEU HD2369749 6.072 7.495 16.074 0.7913 0.4066 -0.2085 195LEU C69750 5.809 7.140 15.907 -0.3650 -0.1758 0.9487 195LEU O69751 5.698 7.087 15.905 -0.0605 -0.2892 0.9831 196ALA N69752 5.923 7.071 15.933 0.1779 -0.2580 0.5626 196ALA HN69753 6.014 7.110 15.917 -0.7218 2.4648 1.5242 196ALA CA69754 5.909 6.935 15.990 0.1916 0.0578 0.1288 196ALA HA69755 5.826 6.880 15.948 -0.0242 -0.2738 0.9570 196ALA CB69756 6.021 6.838 15.959 0.4550 -0.1000 0.0658 196ALA HB169757 6.036 6.824 15.850 1.7200 1.5646 -0.0191 196ALA HB269758 6.002 6.740 16.006 -1.0726 0.0707 -0.1559 196ALA HB369759 6.115 6.874 16.008 1.3194 0.1460 -1.6912 196ALA C69760 5.885 6.939 16.152 -0.0184 -0.1466 -0.1738 196ALA O69761 5.976 6.993 16.219 0.7210 0.3988 -0.2888 197PRO N69762 5.765 6.893 16.208 -1.0043 -0.1733 0.2352 197PRO CD69763 5.670 6.807 16.138 -0.5646 0.2951 0.3456 197PRO HD169764 5.710 6.708 16.108 -0.7751 0.5396 -0.8191 197PRO HD269765 5.611 6.855 16.056 1.0564 0.1585 -0.9519 197PRO CA69766 5.723 6.925 16.350 -0.3970 0.1886 1.4365 197PRO HA69767 5.751 7.027 16.373 -1.5751 1.1214 -0.9022 197PRO CB69768 5.571 6.905 16.337 0.4613 -0.3523 -0.0850 197PRO HB169769 5.534 6.996 16.285 1.5980 0.6786 0.8611 197PRO HB269770 5.511 6.889 16.429 0.8536 0.2544 0.2834 197PRO CG69771 5.564 6.786 16.248 -0.8285 0.4460 0.1365 197PRO HG169772 5.580 6.692 16.305 0.4423 -1.0572 -2.5399 197PRO HG269773 5.464 6.777 16.201 -0.2510 1.3634 -1.3356 197PRO C69774 5.794 6.843 16.454 0.0335 0.5399 -0.3009 197PRO O69775 5.806 6.900 16.565 0.0145 -0.0301 0.1106 198LEU N69776 5.831 6.715 16.425 -0.0944 0.3964 -0.5271 198LEU HN69777 5.796 6.676 16.341 1.4645 -0.7093 -0.7044 198LEU CA69778 5.891 6.623 16.519 -0.1890 -0.2890 -0.2103 198LEU HA69779 5.834 6.635 16.610 -0.9929 0.3239 -0.7842 198LEU CB69780 5.885 6.477 16.466 0.2017 -0.7709 -0.6508 198LEU HB169781 5.963 6.465 16.388 0.5954 -2.0428 -0.0875 198LEU HB269782 5.791 6.448 16.414 -0.6543 -1.7957 1.3502 198LEU CG69783 5.906 6.372 16.576 -0.5452 -0.6558 0.0399 198LEU HG69784 6.006 6.381 16.624 0.2614 2.1363 -1.9333 198LEU CD169785 5.815 6.387 16.699 -0.3081 0.1874 0.2477 198LEU HD1169786 5.710 6.370 16.666 0.0054 1.9494 -1.9219 198LEU HD1269787 5.809 6.485 16.752 -1.2244 -1.0752 2.6194 198LEU HD1369788 5.851 6.315 16.776 -0.5988 -0.4747 -0.2247 198LEU CD269789 5.891 6.236 16.513 0.0532 0.2222 0.0293 198LEU HD2169790 5.922 6.149 16.575 2.0671 -0.7198 -2.1363 198LEU HD2269791 5.928 6.236 16.408 -2.2128 1.6378 -0.8376 198LEU HD2369792 5.782 6.224 16.495 -0.2238 0.8348 1.2031 198LEU C69793 6.024 6.669 16.574 -0.1973 0.3074 -0.7685 198LEU O69794 6.030 6.674 16.701 -0.2829 0.5257 -0.0118 199PRO N69795 6.122 6.727 16.507 0.4046 0.1334 -0.0483 199PRO CD69796 6.128 6.722 16.363 0.6913 -0.1297 0.6142 199PRO HD169797 6.067 6.806 16.324 0.8647 -1.0967 -1.9054 199PRO HD269798 6.080 6.627 16.330 -0.4765 -0.0571 1.9694 199PRO CA69799 6.248 6.778 16.563 -0.2953 0.7245 -0.5077 199PRO HA69800 6.291 6.710 16.634 -0.6210 0.0139 -0.9805 199PRO CB69801 6.344 6.794 16.444 0.2868 -0.4168 -0.1665 199PRO HB169802 6.432 6.730 16.466 -0.7408 -1.7304 0.2550 199PRO HB269803 6.371 6.901 16.438 2.7496 -0.9388 0.5968 199PRO CG69804 6.273 6.758 16.320 -0.2630 0.6720 0.2158 199PRO HG169805 6.283 6.839 16.245 -0.7845 -1.0373 -1.8085 199PRO HG269806 6.320 6.667 16.277 2.2307 1.5760 0.8931 199PRO C69807 6.224 6.904 16.642 -1.0583 0.5330 -0.1277 199PRO O69808 6.301 6.939 16.733 -0.2247 -0.1945 0.0842 200ILE N69809 6.127 6.982 16.598 -0.3592 -0.1355 0.5094 200ILE HN69810 6.055 6.953 16.535 -1.5452 0.9259 1.3270 200ILE CA69811 6.100 7.103 16.666 -0.6576 0.0989 -0.8321 200ILE HA69812 6.196 7.145 16.691 0.5044 -2.4227 -0.7512 200ILE CB69813 6.029 7.213 16.582 0.4194 0.5396 0.1213 200ILE HB69814 5.933 7.168 16.546 -0.0608 0.0833 1.8732 200ILE CG269815 6.006 7.338 16.665 0.5288 -0.8748 -0.0873 200ILE HG2169816 5.976 7.428 16.606 2.2487 -0.9683 -1.1526 200ILE HG2269817 6.093 7.372 16.725 -0.4298 0.9241 0.3498 200ILE HG2369818 5.932 7.316 16.745 -0.6221 -0.6731 -1.0685 200ILE CG169819 6.101 7.243 16.454 -0.1798 0.7346 0.9696 200ILE HG1169820 6.147 7.151 16.412 -0.4908 0.6030 0.9069 200ILE HG1269821 6.192 7.304 16.469 -0.1495 1.5338 -1.8456 200ILE CD69822 6.009 7.317 16.352 0.1601 0.7864 -0.8420 200ILE HD169823 5.965 7.245 16.280 0.1814 0.5792 -0.6518 200ILE HD269824 6.064 7.386 16.284 -1.5380 1.6135 -1.4274 200ILE HD369825 5.928 7.371 16.404 -1.0646 -1.2046 -0.5716 200ILE C69826 6.030 7.084 16.805 -0.8693 0.4579 -0.0843 200ILE O69827 6.058 7.156 16.904 0.0679 -0.1177 -0.0003 201GLY N69828 5.940 6.984 16.823 -0.0116 -0.1193 0.2586 201GLY HN69829 5.921 6.926 16.745 -2.7710 0.9730 -0.0137 201GLY CA69830 5.874 6.958 16.947 0.4121 1.2547 -0.3827 201GLY HA169831 5.791 6.893 16.921 -1.2708 2.9682 0.4264 201GLY HA269832 5.851 7.053 16.995 -0.1219 0.7091 0.4841 201GLY C69833 5.974 6.895 17.040 -0.9075 -0.5060 -0.6283 201GLY O69834 5.995 6.920 17.161 0.3734 0.1417 0.5312 202PHE N69835 6.064 6.808 16.990 0.0073 0.8942 -0.3615 202PHE HN69836 6.048 6.782 16.895 -0.5616 -0.4342 0.0706 202PHE CA69837 6.180 6.753 17.057 -0.0806 -0.5611 0.6444 202PHE HA69838 6.144 6.710 17.149 -1.7529 2.4980 1.5568 202PHE CB69839 6.251 6.643 16.977 -0.4407 0.4004 -0.7199 202PHE HB169840 6.361 6.647 16.989 -0.6639 0.1891 1.9366 202PHE HB269841 6.230 6.655 16.868 0.0551 0.0500 -0.8560 202PHE CG69842 6.201 6.502 17.020 -0.3119 0.3099 -0.6533 202PHE CD169843 6.104 6.432 16.942 -0.0503 -0.1281 -0.2948 202PHE HD169844 6.062 6.489 16.860 -2.0209 1.0343 1.4088 202PHE CE169845 6.088 6.294 16.963 -0.1171 -0.4191 0.3419 202PHE HE169846 6.013 6.240 16.906 1.2716 -0.7391 -1.2482 202PHE CZ69847 6.166 6.224 17.060 0.0325 -0.1780 0.2935 202PHE HZ69848 6.149 6.117 17.070 -2.0248 0.1105 0.2581 202PHE CD269849 6.272 6.435 17.118 -0.0052 0.1179 -0.3635 202PHE HD269850 6.347 6.486 17.176 0.4615 0.3989 -1.1931 202PHE CE269851 6.258 6.299 17.133 0.0812 0.0195 -0.3159 202PHE HE269852 6.319 6.246 17.204 -0.2710 -0.4263 -0.3444 202PHE C69853 6.276 6.861 17.100 0.0590 0.4590 0.0104 202PHE O69854 6.321 6.853 17.214 0.6511 0.7473 -0.0439 203ALA N69855 6.306 6.968 17.030 -0.3601 -0.3127 0.1444 203ALA HN69856 6.286 6.992 16.935 -0.1323 2.2153 0.6813 203ALA CA69857 6.391 7.070 17.084 0.2683 0.9888 0.0445 203ALA HA69858 6.481 7.026 17.125 -1.3317 -0.5895 2.1519 203ALA CB69859 6.426 7.178 16.983 0.1475 -0.1178 -0.1137 203ALA HB169860 6.329 7.219 16.949 -0.6102 -0.5755 1.3969 203ALA HB269861 6.482 7.137 16.896 0.2592 -1.6268 0.6348 203ALA HB369862 6.478 7.265 17.027 -0.7964 0.3380 0.1105 203ALA C69863 6.327 7.145 17.204 -0.3052 0.4298 -0.5144 203ALA O69864 6.398 7.171 17.305 0.3080 -0.4328 0.3365 204VAL N69865 6.195 7.181 17.196 -0.7886 0.8108 -0.2126 204VAL HN69866 6.149 7.157 17.111 -2.3626 -0.3867 0.9277 204VAL CA69867 6.124 7.236 17.311 -0.1852 -0.0996 -0.3729 204VAL HA69868 6.168 7.330 17.338 0.5078 0.1124 -2.1452 204VAL CB69869 5.978 7.262 17.279 0.3127 0.1419 -0.2193 204VAL HB69870 5.932 7.171 17.234 -2.8130 0.8708 1.2362 204VAL CG169871 5.896 7.315 17.402 -0.2640 -0.4529 0.5457 204VAL HG1169872 5.899 7.243 17.487 0.0653 0.3597 1.2365 204VAL HG1269873 5.792 7.327 17.364 1.0740 0.5898 -3.1160 204VAL HG1369874 5.933 7.412 17.441 -2.2295 -0.2040 1.9666 204VAL CG269875 5.985 7.377 17.169 -0.0522 -0.3021 0.0187 204VAL HG2169876 6.015 7.353 17.065 -0.3550 -0.1922 -0.0956 204VAL HG2269877 6.049 7.454 17.218 0.5468 -0.7406 -0.0731 204VAL HG2369878 5.882 7.418 17.164 -0.5003 -0.9316 2.6141 204VAL C69879 6.131 7.143 17.438 -0.2882 -1.0813 0.1625 204VAL O69880 6.178 7.191 17.546 0.3445 0.2779 -0.3120 205PHE N69881 6.100 7.016 17.423 -0.4634 0.1574 -0.2000 205PHE HN69882 6.056 6.990 17.337 -0.9324 0.0316 0.0731 205PHE CA69883 6.118 6.912 17.522 -0.4126 -0.0870 -0.5716 205PHE HA69884 6.048 6.928 17.602 -0.9509 0.8317 -1.2053 205PHE CB69885 6.071 6.780 17.462 0.1383 0.2088 -1.2737 205PHE HB169886 6.113 6.764 17.360 -0.6505 0.2764 -1.6176 205PHE HB269887 5.960 6.783 17.454 -0.1659 -2.2864 0.8283 205PHE CG69888 6.103 6.659 17.550 0.3721 0.2354 -0.5749 205PHE CD169889 6.067 6.655 17.692 -0.3674 -0.4582 0.0069 205PHE HD169890 6.038 6.747 17.742 -1.4374 -0.0960 -1.2058 205PHE CE169891 6.078 6.540 17.766 0.2225 0.4991 -0.3027 205PHE HE169892 6.054 6.557 17.870 0.8887 2.1959 -0.3968 205PHE CZ69893 6.126 6.421 17.717 -0.1135 -0.3477 0.1807 205PHE HZ69894 6.129 6.330 17.776 2.4701 -0.3397 0.1389 205PHE CD269895 6.140 6.533 17.499 -0.3327 0.6195 0.6986 205PHE HD269896 6.136 6.521 17.392 -0.8588 0.4438 0.7334 205PHE CE269897 6.151 6.416 17.581 0.8243 -0.1233 -0.0709 205PHE HE269898 6.169 6.326 17.523 1.2962 1.3011 -2.2358 205PHE C69899 6.256 6.907 17.590 -0.3659 -0.0837 0.2704 205PHE O69900 6.268 6.919 17.709 0.5046 0.0109 0.2194 206MET N69901 6.359 6.888 17.506 0.5410 -0.6883 0.1128 206MET HN69902 6.345 6.885 17.408 0.1255 2.2949 -0.0166 206MET CA69903 6.494 6.890 17.557 0.0220 -0.3027 0.1649 206MET HA69904 6.507 6.815 17.634 2.5286 0.4942 0.6157 206MET CB69905 6.586 6.872 17.433 -0.2995 0.3985 -0.7358 206MET HB169906 6.691 6.880 17.468 -1.2065 0.5331 2.2088 206MET HB269907 6.566 6.952 17.358 1.0084 3.2066 1.7291 206MET CG69908 6.595 6.733 17.372 -0.7867 -0.7601 0.3246 206MET HG169909 6.672 6.733 17.292 1.4994 1.8927 2.3115 206MET HG269910 6.495 6.721 17.325 -1.1741 0.6755 0.7393 206MET SD69911 6.630 6.602 17.497 0.6111 0.0628 -0.0077 206MET CE69912 6.467 6.522 17.531 0.1260 0.6511 0.0770 206MET HE169913 6.390 6.596 17.560 1.2783 2.0018 -0.1732 206MET HE269914 6.466 6.444 17.611 -1.3161 1.0922 0.5223 206MET HE369915 6.411 6.479 17.445 -0.8332 0.0252 0.9872 206MET C69916 6.533 7.015 17.629 -0.3531 -0.1932 0.3663 206MET O69917 6.607 7.017 17.727 -0.5233 1.1837 -0.2739 207VAL N69918 6.496 7.133 17.573 -0.0180 -0.9748 0.1670 207VAL HN69919 6.445 7.142 17.488 -0.5418 0.6114 0.6105 207VAL CA69920 6.538 7.259 17.635 0.1165 0.7074 -0.0535 207VAL HA69921 6.645 7.247 17.648 0.1003 -0.9722 -1.1625 207VAL CB69922 6.505 7.381 17.548 0.9580 -0.6824 0.1273 207VAL HB69923 6.401 7.371 17.509 0.0009 3.2207 1.1746 207VAL CG169924 6.529 7.509 17.626 0.1921 -0.1311 -0.6531 207VAL HG1169925 6.615 7.501 17.695 -2.5468 1.3422 3.2513 207VAL HG1269926 6.447 7.532 17.697 1.0927 2.0294 -0.2373 207VAL HG1369927 6.541 7.601 17.564 -0.1353 2.0942 2.3699 207VAL CG269928 6.602 7.377 17.425 -0.4181 -0.1462 -0.1390 207VAL HG2169929 6.614 7.273 17.388 1.1449 0.6078 -1.9208 207VAL HG2269930 6.700 7.409 17.465 0.1526 -3.3714 1.3660 207VAL HG2369931 6.571 7.451 17.348 1.8370 2.1315 1.0063 207VAL C69932 6.487 7.278 17.774 0.3293 -0.1097 0.3288 207VAL O69933 6.541 7.331 17.868 -0.3594 0.7513 -0.4842 208HSD N69934 6.355 7.238 17.791 -0.6039 -0.0593 1.0370 208HSD HN69935 6.316 7.191 17.713 2.7147 -0.3325 -0.6541 208HSD CA69936 6.285 7.234 17.918 -0.6127 -0.1308 -0.0543 208HSD HA69937 6.286 7.336 17.955 -0.1017 -0.3077 0.4321 208HSD CB69938 6.131 7.201 17.899 0.1690 0.1190 -0.2689 208HSD HB169939 6.097 7.162 17.997 -0.6147 -3.0111 -1.6589 208HSD HB269940 6.133 7.124 17.819 0.0633 -0.8786 0.6743 208HSD ND169941 5.967 7.384 17.950 -0.0048 -0.2116 -0.3555 208HSD HD169942 5.970 7.365 18.048 2.1080 -1.0998 -0.5560 208HSD CG69943 6.050 7.326 17.857 0.4057 0.9030 0.5326 208HSD CE169944 5.909 7.488 17.888 0.4403 -0.6430 0.1548 208HSD HE169945 5.852 7.568 17.934 2.3909 1.2332 -0.5557 208HSD NE269946 5.949 7.501 17.760 0.5123 0.6569 0.3442 208HSD CD269947 6.044 7.401 17.744 -0.6399 0.4023 -0.1722 208HSD HD269948 6.116 7.392 17.664 -0.1341 2.5939 -0.0360 208HSD C69949 6.355 7.141 18.022 -0.2141 0.1576 0.2204 208HSD O69950 6.369 7.176 18.136 0.1674 0.6389 -0.3167 209LEU N69951 6.400 7.023 17.988 0.0376 0.5109 0.5572 209LEU HN69952 6.391 6.987 17.895 -0.9342 -2.5917 1.7329 209LEU CA69953 6.470 6.929 18.073 0.8327 0.0063 0.0198 209LEU HA69954 6.406 6.900 18.155 -0.1570 -2.8675 -1.5965 209LEU CB69955 6.503 6.801 17.992 -0.2787 0.2276 0.3385 209LEU HB169956 6.573 6.741 18.054 -0.0257 -0.1163 -0.2767 209LEU HB269957 6.555 6.837 17.900 -1.2491 -0.4796 -0.5090 209LEU CG69958 6.385 6.711 17.961 -0.0817 0.6588 0.9550 209LEU HG69959 6.302 6.770 17.918 0.1089 -2.0145 -3.8264 209LEU CD169960 6.433 6.608 17.862 -0.3214 0.6247 0.6128 209LEU HD1169961 6.352 6.532 17.852 -2.5181 2.8162 0.6665 209LEU HD1269962 6.519 6.548 17.898 -0.5457 0.0627 0.2257 209LEU HD1369963 6.471 6.654 17.768 1.4489 0.1832 1.0730 209LEU CD269964 6.341 6.635 18.089 -0.1530 -0.1457 0.9365 209LEU HD2169965 6.342 6.707 18.174 -1.2421 0.2720 0.6097 209LEU HD2269966 6.424 6.562 18.099 -0.8451 -0.8510 1.5998 209LEU HD2369967 6.246 6.580 18.075 -1.6146 2.5049 -0.4632 209LEU C69968 6.601 6.979 18.131 -0.2168 -0.7978 0.0868 209LEU O69969 6.639 6.956 18.247 -0.2154 0.5389 -0.4301 210ALA N69970 6.684 7.050 18.053 0.0773 0.1965 -0.0658 210ALA HN69971 6.667 7.059 17.955 -0.2963 -0.1831 -0.0413 210ALA CA69972 6.812 7.109 18.095 0.2017 -0.1440 0.0831 210ALA HA69973 6.858 7.033 18.157 3.0936 0.6643 -0.8860 210ALA CB69974 6.903 7.130 17.973 -0.1723 0.0676 0.4790 210ALA HB169975 6.846 7.188 17.897 -1.8609 0.3087 1.8583 210ALA HB269976 6.915 7.031 17.924 0.7666 0.2147 0.4007 210ALA HB369977 7.006 7.165 17.993 -0.3603 1.4006 -0.7643 210ALA C69978 6.798 7.234 18.181 -0.1390 -0.3406 0.1797 210ALA O69979 6.872 7.274 18.272 0.0190 -0.0898 0.0140 211THR N69980 6.695 7.312 18.144 0.6565 0.2321 0.1247 211THR HN69981 6.636 7.279 18.070 0.7237 0.3544 0.0164 211THR CA69982 6.694 7.459 18.162 -0.4231 0.2765 -0.7183 211THR HA69983 6.785 7.484 18.214 -0.2838 1.8946 -1.6558 211THR CB69984 6.700 7.534 18.027 0.6168 -0.5197 0.3316 211THR HB69985 6.597 7.536 17.984 1.3093 -2.3937 -1.5461 211THR OG169986 6.784 7.468 17.937 -0.1043 -0.2212 0.3361 211THR HG169987 6.735 7.397 17.895 -0.4347 0.6181 -0.7411 211THR CG269988 6.747 7.680 18.050 0.1645 0.0643 -0.3149 211THR HG2169989 6.682 7.747 18.112 1.2044 1.4656 -0.6935 211THR HG2269990 6.745 7.728 17.950 0.0696 1.0545 0.1460 211THR HG2369991 6.850 7.684 18.091 0.7956 0.2237 -1.8890 211THR C69992 6.571 7.501 18.246 0.6727 -0.0452 0.5302 211THR O69993 6.561 7.612 18.295 0.3322 0.4494 -0.2067 212ILE N69994 6.476 7.411 18.279 0.2076 -0.0726 0.3035 212ILE HN69995 6.473 7.323 18.231 -0.5273 0.0743 0.0616 212ILE CA69996 6.389 7.430 18.392 -0.1238 -0.5002 -0.2464 212ILE HA69997 6.330 7.520 18.382 -2.3465 -1.6242 1.6747 212ILE CB69998 6.276 7.321 18.404 0.7130 -0.8466 -0.4759 212ILE HB69999 6.318 7.220 18.388 -0.6814 -1.1426 -2.7855 212ILE CG270000 6.206 7.332 18.545 -0.0981 -0.4173 -0.2433 212ILE HG2170001 6.169 7.436 18.557 -0.2583 -0.4504 -0.4515 212ILE HG2270002 6.278 7.302 18.624 0.1733 -4.2665 -1.7308 212ILE HG2370003 6.118 7.264 18.549 -0.0509 -0.4198 2.2317 212ILE CG170004 6.158 7.342 18.302 0.1721 -0.2960 -0.1677 212ILE HG1170005 6.216 7.357 18.209 -1.3215 2.9171 -0.7233 212ILE HG1270006 6.106 7.438 18.319 0.0707 0.0032 -1.9758 212ILE CD70007 6.053 7.235 18.281 0.0996 0.1793 0.2194 212ILE HD170008 5.991 7.262 18.193 -0.0488 3.8658 1.2628 212ILE HD270009 5.994 7.211 18.372 1.0564 -1.4072 0.4585 212ILE HD370010 6.102 7.141 18.249 -1.9173 0.0794 -3.0314 212ILE C70011 6.462 7.443 18.523 -0.2021 -0.0958 0.0301 212ILE O70012 6.422 7.529 18.602 0.8214 0.6317 -0.1081 213PRO N70013 6.572 7.370 18.555 0.4274 0.0366 -0.2504 213PRO CD70014 6.611 7.240 18.510 0.4150 -0.0818 -0.3229 213PRO HD170015 6.669 7.269 18.420 -1.5271 0.5863 -1.4403 213PRO HD270016 6.520 7.184 18.481 -3.1938 4.8503 0.1456 213PRO CA70017 6.642 7.396 18.683 -0.3270 -0.5458 -0.1385 213PRO HA70018 6.571 7.388 18.763 -0.2729 -2.4936 -0.2241 213PRO CB70019 6.763 7.296 18.681 -0.4873 -0.4415 -0.6378 213PRO HB170020 6.782 7.268 18.787 -0.1994 -4.5788 -1.6277 213PRO HB270021 6.845 7.334 18.617 -2.6097 -0.8978 -3.8636 213PRO CG70022 6.692 7.170 18.620 0.7624 -0.6503 0.6300 213PRO HG170023 6.767 7.097 18.582 -0.2869 -0.6651 -1.5863 213PRO HG270024 6.609 7.138 18.685 -0.3973 -0.8458 -0.8833 213PRO C70025 6.699 7.531 18.696 -0.5877 -0.8676 0.3532 213PRO O70026 6.711 7.577 18.810 0.2781 -0.2487 -0.4753 214ILE N70027 6.726 7.599 18.584 -0.2356 0.6503 0.4456 214ILE HN70028 6.701 7.558 18.497 -0.1021 0.8286 0.3210 214ILE CA70029 6.781 7.731 18.577 0.7015 0.1879 -0.1655 214ILE HA70030 6.839 7.745 18.667 1.5745 -1.2933 -0.4815 214ILE CB70031 6.892 7.755 18.462 -0.0584 0.1277 -0.3118 214ILE HB70032 6.842 7.737 18.365 -0.2645 0.5274 -0.2815 214ILE CG270033 6.944 7.901 18.463 0.2977 0.3585 -0.2012 214ILE HG2170034 6.872 7.976 18.423 1.2347 0.6940 -1.3227 214ILE HG2270035 7.032 7.908 18.395 -0.0786 1.1974 -0.6183 214ILE HG2370036 6.966 7.933 18.567 -0.8081 1.0407 -0.1566 214ILE CG170037 7.014 7.664 18.480 0.6338 -0.7098 0.4981 214ILE HG1170038 7.008 7.624 18.584 0.6370 0.6139 1.0249 214ILE HG1270039 7.109 7.721 18.472 0.3213 -0.4049 -1.6147 214ILE CD70040 7.015 7.551 18.383 -0.6957 -0.1820 -0.2195 214ILE HD170041 7.112 7.497 18.384 -0.2200 0.6659 0.7833 214ILE HD270042 6.991 7.584 18.280 -1.5211 0.9580 0.3087 214ILE HD370043 6.930 7.482 18.405 -1.0533 0.1881 -0.4182 214ILE C70044 6.674 7.849 18.570 -0.1398 0.0368 -0.1015 214ILE O70045 6.627 7.888 18.679 -0.0787 -0.4127 0.3453 215THR N70046 6.642 7.896 18.457 0.3747 -0.1420 -0.3355 215THR HN70047 6.683 7.865 18.372 3.2217 0.7596 0.5996 215THR CA70048 6.533 7.997 18.445 0.3223 0.1759 0.1951 215THR HA70049 6.561 8.076 18.513 -0.3276 1.2790 -0.7711 215THR CB70050 6.517 8.047 18.295 0.0873 -0.0079 -0.5808 215THR HB70051 6.428 8.114 18.293 -0.0667 -0.0936 1.3509 215THR OG170052 6.510 7.949 18.194 0.8093 0.1472 0.3334 215THR HG170053 6.509 7.992 18.108 -2.0484 -0.3480 0.0295 215THR CG270054 6.656 8.127 18.288 0.0872 0.2609 -1.0574 215THR HG2170055 6.739 8.056 18.301 -1.0620 -0.8807 0.3909 215THR HG2270056 6.654 8.201 18.371 -3.3160 -0.7263 -0.0906 215THR HG2370057 6.665 8.162 18.183 1.3399 1.3220 -0.6200 215THR C70058 6.391 7.958 18.481 0.2505 0.2715 -0.2175 215THR O70059 6.323 8.039 18.546 -0.1273 0.2923 0.0188 216GLY N70060 6.354 7.833 18.440 -0.0992 -0.6114 0.2980 216GLY HN70061 6.421 7.783 18.386 -0.5162 -0.1889 -0.6318 216GLY CA70062 6.217 7.783 18.438 0.1081 0.0184 0.1895 216GLY HA170063 6.150 7.861 18.471 0.9202 0.5046 0.7327 216GLY HA270064 6.232 7.689 18.489 1.1101 -1.3626 -2.4516 216GLY C70065 6.180 7.753 18.296 0.0847 -0.3272 0.1498 216GLY O70066 6.079 7.687 18.270 0.3958 -0.0814 -0.0471 217THR N70067 6.260 7.803 18.201 -0.3599 -0.1655 -0.1757 217THR HN70068 6.340 7.855 18.229 0.2640 -1.6746 1.0185 217THR CA70069 6.240 7.801 18.056 -0.7639 0.1139 0.1226 217THR HA70070 6.332 7.816 18.002 0.4828 -2.2277 1.4004 217THR CB70071 6.196 7.669 17.990 -0.0755 -0.5618 1.3250 217THR HB70072 6.085 7.663 17.983 0.0369 -2.5067 0.6420 217THR OG170073 6.240 7.559 18.061 -0.7798 -0.5285 0.2540 217THR HG170074 6.216 7.573 18.153 -1.4388 -1.2595 0.2025 217THR CG270075 6.271 7.666 17.851 0.2524 0.0949 0.1405 217THR HG2170076 6.258 7.575 17.789 1.0662 -0.1194 0.2686 217THR HG2270077 6.380 7.677 17.868 0.9415 -2.0318 -2.2830 217THR HG2370078 6.227 7.746 17.788 -1.1209 -2.1820 -1.9567 217THR C70079 6.148 7.908 18.002 0.4550 -0.2266 0.1249 217THR O70080 6.030 7.902 18.018 -0.1130 0.0371 0.1347 218GLY N70081 6.204 8.016 17.940 0.9121 0.1448 -0.3458 218GLY HN70082 6.302 8.031 17.931 0.8968 0.5520 0.1723 218GLY CA70083 6.122 8.106 17.865 0.2217 0.0811 -1.0371 218GLY HA170084 6.188 8.192 17.862 0.8923 -0.4558 -1.9614 218GLY HA270085 6.026 8.132 17.908 0.9012 -0.9623 1.2848 218GLY C70086 6.101 8.056 17.726 -0.3102 0.3083 -0.5997 218GLY O70087 5.993 7.994 17.698 0.3984 -1.1022 0.0772 219ILE N70088 6.201 8.078 17.639 -0.2719 0.0840 -0.4377 219ILE HN70089 6.280 8.122 17.683 0.4712 -1.8624 0.2816 219ILE CA70090 6.228 8.038 17.499 0.2085 -0.7408 0.3200 219ILE HA70091 6.313 8.091 17.459 -0.5173 -0.2742 -0.6083 219ILE CB70092 6.262 7.896 17.470 -0.4140 -0.1846 0.4477 219ILE HB70093 6.294 7.880 17.365 0.8308 -1.0106 0.9226 219ILE CG270094 6.394 7.862 17.548 0.1701 0.2312 0.5869 219ILE HG2170095 6.475 7.936 17.529 -0.5785 1.0865 0.6605 219ILE HG2270096 6.432 7.759 17.528 -3.7482 -1.7351 2.2089 219ILE HG2370097 6.380 7.860 17.658 2.1837 -1.3090 0.8736 219ILE CG170098 6.146 7.788 17.502 0.6046 -0.3810 0.0287 219ILE HG1170099 6.057 7.801 17.437 0.5179 2.2220 0.5720 219ILE HG1270100 6.122 7.809 17.609 0.6278 -0.5444 0.0661 219ILE CD70101 6.183 7.643 17.484 -0.0513 0.1911 -0.8016 219ILE HD170102 6.089 7.586 17.468 0.0917 -0.8833 1.8077 219ILE HD270103 6.245 7.608 17.569 -0.1504 3.3952 0.7725 219ILE HD370104 6.244 7.630 17.392 -3.2075 -1.2624 -2.8579 219ILE C70105 6.122 8.093 17.404 0.6120 0.4163 -0.3287 219ILE O70106 6.151 8.117 17.283 -0.3333 0.2276 -0.4312 220ASN N70107 5.994 8.117 17.452 -0.6878 -0.8677 0.3387 220ASN HN70108 5.980 8.090 17.547 -0.7525 1.0437 0.9133 220ASN CA70109 5.886 8.169 17.366 0.1015 0.0507 0.4363 220ASN HA70110 5.920 8.194 17.266 -0.6996 2.4456 0.7136 220ASN CB70111 5.779 8.063 17.344 -1.3409 -0.1248 -0.2882 220ASN HB170112 5.753 8.021 17.443 -2.7030 -0.2818 -0.6862 220ASN HB270113 5.830 7.981 17.289 1.0945 0.9285 0.2347 220ASN CG70114 5.655 8.101 17.268 0.2469 0.4111 0.2356 220ASN OD170115 5.622 8.216 17.254 0.0112 -0.0759 0.3336 220ASN ND270116 5.583 7.995 17.226 -0.4764 0.6993 -0.1082 220ASN HD2170117 5.517 8.007 17.152 -2.1469 0.7586 1.3186 220ASN HD2270118 5.620 7.903 17.236 -0.4533 0.7676 0.4634 220ASN C70119 5.836 8.293 17.444 0.3928 -0.2215 0.1301 220ASN O70120 5.763 8.277 17.545 0.3760 -0.4481 -0.0857 221PRO N70121 5.866 8.410 17.393 -1.0790 0.2482 0.2126 221PRO CD70122 5.996 8.428 17.318 0.4714 0.2804 -0.8152 221PRO HD170123 5.978 8.385 17.217 0.3174 1.9886 -1.5433 221PRO HD270124 6.079 8.377 17.372 1.0401 -1.8011 -3.4490 221PRO CA70125 5.816 8.536 17.438 0.2047 -0.2506 -0.4886 221PRO HA70126 5.856 8.552 17.537 0.9955 -0.9360 -0.6780 221PRO CB70127 5.887 8.639 17.352 0.1598 -0.0143 -0.1814 221PRO HB170128 5.904 8.737 17.401 -0.1039 1.1406 -2.2734 221PRO HB270129 5.817 8.670 17.273 0.5996 -0.2194 -0.6598 221PRO CG70130 6.008 8.578 17.298 -0.0550 0.0944 0.6120 221PRO HG170131 6.032 8.589 17.190 -0.4223 0.9478 0.6083 221PRO HG270132 6.094 8.617 17.358 0.9045 -0.2457 -0.5096 221PRO C70133 5.672 8.551 17.459 0.0435 -0.3136 0.4280 221PRO O70134 5.629 8.620 17.551 -0.6553 0.4044 0.4109 222ALA N70135 5.590 8.490 17.369 -0.7777 -0.2480 0.1738 222ALA HN70136 5.631 8.437 17.295 -0.6440 0.3476 -0.1885 222ALA CA70137 5.447 8.501 17.372 0.7654 -0.1660 -0.0401 222ALA HA70138 5.415 8.604 17.376 -2.4022 -1.0151 -0.8988 222ALA CB70139 5.387 8.443 17.249 0.6048 -0.0030 0.3208 222ALA HB170140 5.445 8.357 17.208 -0.2151 -1.0484 1.2924 222ALA HB270141 5.383 8.529 17.178 1.9545 0.4572 0.7789 222ALA HB370142 5.282 8.406 17.256 0.5300 0.0737 -0.2692 222ALA C70143 5.398 8.434 17.498 0.4617 -0.9374 -0.0075 222ALA O70144 5.329 8.493 17.578 0.2930 0.1087 0.1465 223ARG N70145 5.448 8.317 17.525 -0.2569 -0.2014 -0.2132 223ARG HN70146 5.511 8.277 17.458 0.6304 3.5150 -1.8985 223ARG CA70147 5.420 8.240 17.654 -0.2214 -0.6215 0.0461 223ARG HA70148 5.314 8.228 17.671 -0.2914 -1.2958 -0.8085 223ARG CB70149 5.476 8.094 17.642 -0.1267 0.4277 -0.0857 223ARG HB170150 5.563 8.103 17.572 0.9267 1.3132 1.2916 223ARG HB270151 5.392 8.033 17.602 -0.1848 -2.3709 3.7596 223ARG CG70152 5.503 8.023 17.775 0.5373 -0.3775 0.1572 223ARG HG170153 5.488 7.916 17.750 -2.5311 -0.0106 0.1397 223ARG HG270154 5.434 8.044 17.859 1.5251 0.4629 0.7894 223ARG CD70155 5.648 8.030 17.816 0.0716 -0.4597 -0.5701 223ARG HD170156 5.673 8.129 17.859 -2.3610 -0.3692 0.7648 223ARG HD270157 5.717 8.007 17.731 2.5179 -0.6859 1.3623 223ARG NE70158 5.673 7.931 17.924 0.1930 -0.0026 -0.3059 223ARG HE70159 5.718 7.844 17.905 0.1323 0.1526 -1.1782 223ARG CZ70160 5.620 7.938 18.048 -0.3079 -0.4077 -0.1822 223ARG NH170161 5.573 8.048 18.105 0.4478 0.2873 -0.1839 223ARG HH1170162 5.624 8.132 18.085 -0.9501 0.9521 -1.1419 223ARG HH1270163 5.543 8.040 18.200 3.7943 0.8295 1.0417 223ARG NH270164 5.610 7.827 18.121 -0.1658 0.3137 0.2640 223ARG HH2170165 5.682 7.760 18.102 -0.1708 0.0313 1.2224 223ARG HH2270166 5.570 7.831 18.212 2.6286 0.3658 1.5800 223ARG C70167 5.457 8.313 17.782 0.3364 0.4971 -0.3671 223ARG O70168 5.377 8.332 17.870 0.0454 -0.0976 -0.1097 224SER N70169 5.580 8.365 17.792 0.2394 0.3606 0.0991 224SER HN70170 5.649 8.346 17.722 2.6628 1.0736 2.1756 224SER CA70171 5.617 8.453 17.899 0.1703 0.1892 -0.2649 224SER HA70172 5.613 8.404 17.996 1.5701 -1.1388 -0.8365 224SER CB70173 5.760 8.501 17.879 0.0230 0.1227 0.2754 224SER HB170174 5.792 8.578 17.953 -1.9936 2.4014 -1.0793 224SER HB270175 5.769 8.542 17.777 -1.0189 -0.2406 0.0273 224SER OG70176 5.842 8.382 17.878 0.3436 -0.0462 0.9960 224SER HG170177 5.827 8.337 17.961 -1.7297 -0.0337 0.6981 224SER C70178 5.530 8.578 17.906 0.8385 -0.0218 0.1435 224SER O70179 5.503 8.626 18.013 0.1964 -0.0053 0.6533 225PHE N70180 5.480 8.642 17.793 0.3097 0.0562 -0.6839 225PHE HN70181 5.508 8.612 17.702 1.4872 0.3123 -0.4285 225PHE CA70182 5.383 8.751 17.806 -0.1890 -0.2379 0.1133 225PHE HA70183 5.415 8.823 17.879 -1.0059 -0.2372 0.4780 225PHE CB70184 5.376 8.832 17.673 -0.3056 0.5182 0.1111 225PHE HB170185 5.356 8.764 17.587 -0.1260 0.4119 0.1558 225PHE HB270186 5.479 8.873 17.661 -0.9145 1.6554 -1.7314 225PHE CG70187 5.285 8.951 17.678 0.1002 0.0127 -0.3755 225PHE CD170188 5.320 9.069 17.749 0.1757 -0.3016 0.7955 225PHE HD170189 5.417 9.075 17.795 0.4296 -0.4997 0.2879 225PHE CE170190 5.239 9.180 17.737 -0.3382 -0.4536 -0.2202 225PHE HE170191 5.256 9.270 17.795 0.4043 -0.3428 -0.5987 225PHE CZ70192 5.127 9.176 17.656 0.1773 0.2738 -0.5525 225PHE HZ70193 5.049 9.251 17.659 -0.3435 -0.2814 0.1006 225PHE CD270194 5.179 8.952 17.584 -0.4588 -0.4466 0.5067 225PHE HD270195 5.167 8.870 17.514 1.0674 -0.1188 -0.1688 225PHE CE270196 5.094 9.064 17.582 -1.4794 0.7973 -0.4750 225PHE HE270197 5.011 9.055 17.514 -1.8780 -0.2063 0.1170 225PHE C70198 5.244 8.720 17.856 -1.5588 -0.3453 0.1884 225PHE O70199 5.196 8.795 17.942 0.3382 0.2719 -0.5340 226GLY N70200 5.180 8.606 17.814 0.0424 -0.0958 -0.5467 226GLY HN70201 5.214 8.561 17.731 0.9789 1.4106 -1.0131 226GLY CA70202 5.053 8.558 17.862 -0.7283 -0.1188 -0.5821 226GLY HA170203 5.050 8.462 17.814 1.5598 -0.3608 -0.3394 226GLY HA270204 4.972 8.629 17.856 -1.5729 -0.9751 0.3953 226GLY C70205 5.056 8.524 18.007 -0.4778 -0.2873 -0.4058 226GLY O70206 4.968 8.546 18.084 -0.0700 -0.1545 -0.3983 227ALA N70207 5.171 8.464 18.053 0.9118 0.4477 -0.0636 227ALA HN70208 5.247 8.448 17.991 1.1079 0.8287 0.0719 227ALA CA70209 5.191 8.436 18.196 -0.4181 -0.2007 0.3212 227ALA HA70210 5.102 8.391 18.237 0.7365 -1.9979 1.0262 227ALA CB70211 5.315 8.345 18.223 0.1288 0.0125 -0.8758 227ALA HB170212 5.407 8.400 18.197 1.4562 -3.1501 -3.6061 227ALA HB270213 5.312 8.246 18.172 -0.8902 0.4656 -1.7477 227ALA HB370214 5.320 8.324 18.332 -2.1364 -0.8669 -0.8698 227ALA C70215 5.208 8.570 18.273 -0.3039 0.2282 -0.7743 227ALA O70216 5.148 8.585 18.380 0.1890 -0.0121 0.6167 228ALA N70217 5.282 8.667 18.216 -0.4330 -0.4763 -0.3328 228ALA HN70218 5.336 8.657 18.133 0.2551 -3.0575 0.3115 228ALA CA70219 5.310 8.794 18.290 0.3831 0.6322 -0.2508 228ALA HA70220 5.345 8.758 18.386 -0.1330 -2.7127 -1.1873 228ALA CB70221 5.434 8.857 18.229 0.7429 -0.4903 -0.5075 228ALA HB170222 5.405 8.884 18.125 -0.3849 2.6741 0.5129 228ALA HB270223 5.527 8.796 18.230 1.4994 0.6160 1.2115 228ALA HB370224 5.457 8.953 18.278 2.6644 -1.2711 0.2029 228ALA C70225 5.189 8.882 18.304 -0.3359 -0.0098 -0.0091 228ALA O70226 5.157 8.930 18.410 -0.9200 -0.3223 0.2414 229VAL N70227 5.105 8.892 18.204 0.1356 0.4129 0.8337 229VAL HN70228 5.126 8.861 18.112 -0.6957 0.8948 0.4724 229VAL CA70229 4.982 8.969 18.210 -0.4346 0.2136 -0.5649 229VAL HA70230 5.006 9.068 18.245 -0.8510 0.1012 0.0425 229VAL CB70231 4.943 8.970 18.063 0.7917 0.3034 0.0826 229VAL HB70232 4.956 8.873 18.011 -0.8300 -0.2721 0.6517 229VAL CG170233 4.794 9.010 18.061 0.5150 -0.1787 -0.1202 229VAL HG1170234 4.770 9.031 17.955 -1.6282 -0.1271 0.3255 229VAL HG1270235 4.785 9.105 18.118 1.6174 -0.1233 -0.0209 229VAL HG1370236 4.727 8.932 18.103 -0.6866 0.9008 0.0362 229VAL CG270237 5.020 9.062 17.982 0.2398 0.1958 -0.3754 229VAL HG2170238 4.984 9.055 17.877 -0.5292 0.3551 -0.1344 229VAL HG2270239 5.130 9.048 17.979 0.3968 1.4873 -1.4061 229VAL HG2370240 5.002 9.169 18.008 -0.4847 0.0145 -0.1011 229VAL C70241 4.882 8.900 18.297 -0.1187 -0.3492 0.0452 229VAL O70242 4.817 8.966 18.379 0.2785 0.0609 0.1205 230ILE N70243 4.861 8.771 18.286 -0.3694 -0.1622 -0.4193 230ILE HN70244 4.899 8.711 18.216 0.1150 0.7091 -0.9189 230ILE CA70245 4.748 8.715 18.359 0.1545 -0.0657 -0.3696 230ILE HA70246 4.662 8.779 18.360 0.2928 0.2188 2.7424 230ILE CB70247 4.698 8.590 18.294 0.1910 0.3420 -0.3245 230ILE HB70248 4.785 8.521 18.292 -0.4567 -0.4823 -0.3826 230ILE CG270249 4.580 8.516 18.368 -0.2591 -0.0980 -0.2735 230ILE HG2170250 4.621 8.461 18.456 -1.0216 1.8636 1.3958 230ILE HG2270251 4.535 8.447 18.294 -2.3929 2.2628 -1.3312 230ILE HG2370252 4.500 8.586 18.400 -1.5242 -0.6120 -2.1757 230ILE CG170253 4.663 8.624 18.150 -0.0491 0.3129 0.4904 230ILE HG1170254 4.643 8.536 18.085 1.8288 2.1876 -2.9726 230ILE HG1270255 4.757 8.662 18.105 -0.5024 0.7166 -0.1535 230ILE CD70256 4.539 8.718 18.132 -0.0675 0.4924 -0.6225 230ILE HD170257 4.557 8.815 18.183 -0.0575 0.4693 -0.5821 230ILE HD270258 4.447 8.667 18.167 0.6963 -0.3008 0.2993 230ILE HD370259 4.517 8.744 18.027 -1.4395 -0.4480 -0.5829 230ILE C70260 4.768 8.693 18.515 -0.9052 0.8072 0.3200 230ILE O70261 4.678 8.713 18.597 -0.0670 -0.4605 0.3566 231ILE N70262 4.894 8.666 18.558 0.1742 0.5617 -0.6845 231ILE HN70263 4.968 8.637 18.498 2.3244 -0.5299 2.2122 231ILE CA70264 4.910 8.664 18.706 0.4058 0.6481 1.4478 231ILE HA70265 4.822 8.625 18.756 1.1763 -0.7235 1.7628 231ILE CB70266 5.039 8.586 18.738 -0.1240 0.2307 -0.2383 231ILE HB70267 5.028 8.491 18.681 -2.7190 0.6676 -0.5748 231ILE CG270268 5.166 8.650 18.690 -0.3674 -0.8629 -0.6240 231ILE HG2170269 5.152 8.675 18.583 -0.5499 -1.9830 -0.8728 231ILE HG2270270 5.261 8.591 18.692 0.9369 1.0039 -2.6805 231ILE HG2370271 5.192 8.743 18.745 -2.2757 -0.4408 -0.3692 231ILE CG170272 5.050 8.541 18.883 0.3647 -0.7962 0.2948 231ILE HG1170273 5.074 8.638 18.932 -0.5661 0.3848 -1.4771 231ILE HG1270274 5.129 8.464 18.897 -1.9484 -3.1483 1.3702 231ILE CD70275 4.923 8.477 18.944 0.9362 0.1657 -0.3001 231ILE HD170276 4.868 8.411 18.874 1.6017 1.5615 -2.1987 231ILE HD270277 4.855 8.556 18.983 2.5800 0.4245 2.3700 231ILE HD370278 4.956 8.430 19.040 2.4674 1.1268 -0.3247 231ILE C70279 4.926 8.803 18.760 -0.1486 -0.5700 -0.7772 231ILE O70280 4.913 8.825 18.883 0.6906 -0.7537 0.3664 232ASN N70281 4.965 8.902 18.674 -0.5156 -0.0389 0.0757 232ASN HN70282 4.974 8.887 18.576 0.5588 -2.3571 0.4681 232ASN CA70283 5.002 9.038 18.701 0.2174 -0.1650 -0.2384 232ASN HA70284 5.061 9.070 18.617 1.3069 -2.2751 -0.3240 232ASN CB70285 4.875 9.132 18.695 -0.1253 0.1495 -1.1554 232ASN HB170286 4.814 9.121 18.787 -1.7531 1.0494 -2.0884 232ASN HB270287 4.797 9.095 18.624 -1.1795 -0.2164 0.1498 232ASN CG70288 4.913 9.279 18.667 -0.1485 -0.4386 0.1277 232ASN OD170289 5.023 9.317 18.634 0.2457 -0.4761 0.7181 232ASN ND270290 4.812 9.369 18.689 -0.6841 0.4680 -0.9837 232ASN HD2170291 4.843 9.463 18.704 1.3543 -0.3735 0.6004 232ASN HD2270292 4.726 9.327 18.717 1.2240 -2.4832 1.0552 232ASN C70293 5.093 9.070 18.828 0.0193 -0.1358 -0.3974 232ASN O70294 5.058 9.148 18.919 0.3504 0.1346 0.4293 233ASP N70295 5.209 9.010 18.830 -0.0231 0.3634 -0.4674 233ASP HN70296 5.237 8.946 18.759 0.7061 0.5456 -0.3522 233ASP CA70297 5.304 9.016 18.941 0.2841 0.5598 -0.2287 233ASP HA70298 5.267 9.067 19.028 0.3632 -0.2343 0.2762 233ASP CB70299 5.342 8.869 18.975 0.2450 -0.7878 -0.3518 233ASP HB170300 5.414 8.830 18.900 0.2603 2.7727 -2.3741 233ASP HB270301 5.247 8.812 18.985 -0.8273 0.7190 -1.6158 233ASP CG70302 5.417 8.855 19.111 0.2943 0.1088 -0.1448 233ASP OD170303 5.421 8.744 19.163 0.4607 -0.0072 -0.3909 233ASP OD270304 5.468 8.960 19.158 -0.3119 0.2462 0.1709 233ASP C70305 5.417 9.105 18.897 0.5016 -0.3702 -0.5204 233ASP O70306 5.476 9.091 18.788 0.0537 -0.2194 0.3738 234LYS N70307 5.455 9.202 18.978 0.0649 0.7552 -0.4322 234LYS HN70308 5.405 9.208 19.064 -0.0975 -1.0296 -0.3606 234LYS CA70309 5.564 9.285 18.959 -0.1099 -0.1825 0.0925 234LYS HA70310 5.546 9.335 18.865 -1.9495 -0.1463 0.4307 234LYS CB70311 5.581 9.388 19.081 0.5071 0.2436 0.1980 234LYS HB170312 5.579 9.330 19.175 0.7393 -0.6599 -0.3419 234LYS HB270313 5.492 9.455 19.077 1.0910 1.3346 3.2381 234LYS CG70314 5.708 9.478 19.092 -0.0842 -0.8077 0.1744 234LYS HG170315 5.799 9.419 19.111 -1.0682 -2.4953 -0.1443 234LYS HG270316 5.691 9.546 19.178 0.5470 -0.5750 0.1184 234LYS CD70317 5.735 9.570 18.972 0.2932 -0.0213 -0.1975 234LYS HD170318 5.636 9.610 18.941 1.3192 1.5223 -1.6907 234LYS HD270319 5.786 9.509 18.895 -0.5796 -1.6189 0.4520 234LYS CE70320 5.816 9.698 19.004 0.4180 0.4473 -0.1736 234LYS HE170321 5.894 9.665 19.075 0.1825 -0.9354 -0.5241 234LYS HE270322 5.749 9.778 19.043 -1.5124 -0.8011 -0.7603 234LYS NZ70323 5.878 9.734 18.877 0.0904 -0.0539 -0.2294 234LYS HZ170324 5.909 9.833 18.864 0.9723 -0.2212 0.5076 234LYS HZ270325 5.813 9.717 18.797 0.0422 0.5766 -0.3259 234LYS HZ370326 5.961 9.675 18.859 1.4687 1.9466 -0.7534 234LYS C70327 5.691 9.210 18.938 -0.1260 0.1164 0.3745 234LYS O70328 5.779 9.249 18.859 0.1960 -0.5519 -0.5205 235LYS N70329 5.711 9.096 19.006 -0.0885 0.2180 0.5052 235LYS HN70330 5.648 9.050 19.069 1.8652 -2.0001 0.9882 235LYS CA70331 5.826 9.015 18.985 -0.0784 -0.4340 1.0287 235LYS HA70332 5.908 9.083 19.003 0.4896 -0.4424 -1.2225 235LYS CB70333 5.819 8.910 19.102 0.2725 -0.4118 -1.3114 235LYS HB170334 5.725 8.852 19.093 -1.2196 1.5633 0.4301 235LYS HB270335 5.814 8.968 19.197 -0.7257 -0.2437 -1.4551 235LYS CG70336 5.941 8.818 19.116 -0.3469 -0.0298 0.5764 235LYS HG170337 6.041 8.868 19.118 0.3243 -0.8631 -3.4702 235LYS HG270338 5.946 8.743 19.034 0.7907 0.9233 -0.2602 235LYS CD70339 5.952 8.742 19.255 0.1892 -0.7760 -0.9436 235LYS HD170340 5.866 8.672 19.253 0.3930 -1.1733 1.5253 235LYS HD270341 5.949 8.814 19.339 2.2285 0.3474 -1.7524 235LYS CE70342 6.079 8.665 19.290 -0.3742 -1.3868 -0.1617 235LYS HE170343 6.095 8.583 19.216 0.9165 -1.1047 -0.2222 235LYS HE270344 6.087 8.615 19.388 1.2772 0.3086 0.6410 235LYS NZ70345 6.193 8.758 19.276 0.4270 0.3396 0.2947 235LYS HZ170346 6.169 8.859 19.263 -0.7859 0.2004 1.2864 235LYS HZ270347 6.238 8.720 19.190 0.6119 -1.6791 1.2463 235LYS HZ370348 6.265 8.745 19.349 0.4916 0.7167 0.3046 235LYS C70349 5.842 8.961 18.852 0.1818 0.4487 -0.3450 235LYS O70350 5.948 8.951 18.790 -0.1929 0.5198 -0.3297 236ALA N70351 5.730 8.917 18.803 -0.0983 -0.1562 0.7429 236ALA HN70352 5.646 8.923 18.856 0.0006 -0.5993 0.9460 236ALA CA70353 5.718 8.880 18.661 -0.0195 -0.6439 -0.6772 236ALA HA70354 5.783 8.796 18.642 1.6487 0.1588 1.0740 236ALA CB70355 5.573 8.822 18.639 0.2306 -0.3088 -0.3219 236ALA HB170356 5.501 8.906 18.645 2.2253 1.3928 2.1824 236ALA HB270357 5.543 8.744 18.712 0.8295 2.1623 2.7450 236ALA HB370358 5.565 8.782 18.535 1.6692 -0.6307 -0.3306 236ALA C70359 5.749 8.987 18.561 0.0196 -0.1525 -0.4777 236ALA O70360 5.791 8.961 18.449 -0.3700 0.8236 -0.1364 237TRP N70361 5.718 9.112 18.594 -0.1935 0.3625 0.4755 237TRP HN70362 5.651 9.131 18.666 -2.2987 1.1032 -1.5403 237TRP CA70363 5.750 9.230 18.503 1.0533 -0.5138 0.0861 237TRP HA70364 5.724 9.186 18.407 0.6441 -1.2737 0.5281 237TRP CB70365 5.653 9.350 18.528 -0.0277 -0.6740 -0.2232 237TRP HB170366 5.685 9.441 18.474 3.2339 -0.5351 1.7052 237TRP HB270367 5.660 9.373 18.636 0.8896 1.1403 -0.6460 237TRP CG70368 5.512 9.310 18.488 -0.4209 -0.7515 -0.5791 237TRP CD170369 5.402 9.305 18.569 0.2440 -0.0369 0.1810 237TRP HD170370 5.406 9.321 18.676 -0.2820 1.2468 0.0325 237TRP NE170371 5.294 9.276 18.498 0.0224 -0.2398 -0.0915 237TRP HE170372 5.200 9.265 18.522 0.0533 0.7217 0.4992 237TRP CE270373 5.331 9.269 18.365 -0.3570 0.6903 -0.6115 237TRP CD270374 5.470 9.287 18.357 -0.5514 0.5313 0.0904 237TRP CE370375 5.535 9.275 18.235 0.6531 -0.0072 0.5259 237TRP HE370376 5.641 9.278 18.212 1.1965 -1.5083 2.5188 237TRP CZ370377 5.447 9.241 18.129 0.2500 -0.4238 0.8407 237TRP HZ370378 5.490 9.221 18.032 1.6328 0.8645 1.1391 237TRP CZ270379 5.246 9.254 18.258 -0.2079 0.5432 0.9370 237TRP HZ270380 5.139 9.238 18.269 -0.0167 -1.6361 0.0268 237TRP CH270381 5.311 9.241 18.134 -0.0907 0.0181 -0.4007 237TRP HH270382 5.250 9.242 18.045 1.1560 1.0102 -1.2750 237TRP C70383 5.886 9.274 18.510 -0.1221 -0.1329 -0.4704 237TRP O70384 5.941 9.307 18.409 -0.3734 0.2609 -0.3353 238ASP N70385 5.944 9.272 18.627 -0.4646 0.1474 -0.0389 238ASP HN70386 5.902 9.236 18.710 0.6762 0.0637 0.5222 238ASP CA70387 6.085 9.299 18.658 -0.0565 -0.6512 -0.2040 238ASP HA70388 6.107 9.393 18.610 1.7301 -1.0373 -0.1946 238ASP CB70389 6.100 9.316 18.818 -0.2457 -0.2295 -0.0117 238ASP HB170390 6.201 9.277 18.844 0.0348 -1.9946 -3.2118 238ASP HB270391 6.024 9.248 18.863 0.6509 -0.6419 0.9471 238ASP CG70392 6.077 9.453 18.871 -0.2739 0.2374 0.4409 238ASP OD170393 6.066 9.549 18.788 -0.5796 -0.8548 0.2667 238ASP OD270394 6.091 9.463 18.995 -0.3924 0.1236 0.1170 238ASP C70395 6.185 9.211 18.597 1.0242 0.1696 0.7040 238ASP O70396 6.286 9.256 18.553 0.4137 0.2227 0.2284 239ASP N70397 6.153 9.081 18.583 0.8153 0.3989 0.0701 239ASP HN70398 6.075 9.038 18.625 -1.6101 -0.3598 -4.5277 239ASP CA70399 6.238 8.986 18.512 0.2690 0.6357 0.0106 239ASP HA70400 6.342 9.014 18.509 0.9752 -1.6021 1.1816 239ASP CB70401 6.227 8.853 18.595 0.1871 0.5725 -0.7264 239ASP HB170402 6.241 8.760 18.536 -1.3694 -0.9195 1.0983 239ASP HB270403 6.125 8.853 18.639 0.5512 2.4329 0.2101 239ASP CG70404 6.320 8.855 18.712 0.0146 0.2541 -0.7888 239ASP OD170405 6.395 8.951 18.740 -0.1965 -0.6298 -0.0852 239ASP OD270406 6.323 8.746 18.782 -0.7793 -0.5261 -0.7614 239ASP C70407 6.183 8.957 18.369 0.8275 -0.1583 0.4007 239ASP O70408 6.223 8.867 18.302 -0.2437 0.1542 0.9153 240HSD N70409 6.094 9.040 18.315 0.3539 -0.3168 0.2900 240HSD HN70410 6.052 9.113 18.368 1.2684 0.1889 0.3250 240HSD CA70411 6.024 9.020 18.188 -0.4679 0.3535 0.0767 240HSD HA70412 5.977 8.923 18.177 -0.7543 0.5113 -0.0685 240HSD CB70413 5.919 9.123 18.158 -0.5359 0.8295 0.0184 240HSD HB170414 5.951 9.226 18.132 -1.4239 1.1185 0.0562 240HSD HB270415 5.862 9.145 18.250 -1.0204 -0.6144 0.0882 240HSD ND170416 5.728 8.964 18.112 -0.1014 0.5059 -0.2434 240HSD HD170417 5.723 8.921 18.202 -0.9203 -0.7964 -0.8730 240HSD CG70418 5.814 9.063 18.071 -0.0090 0.9175 0.3621 240HSD CE170419 5.645 8.934 18.007 -0.6301 -0.0860 0.4779 240HSD HE170420 5.568 8.857 18.012 0.5405 -1.4938 -1.7254 240HSD NE270421 5.664 9.012 17.907 0.1355 -0.5985 0.1373 240HSD CD270422 5.773 9.092 17.948 0.1561 0.0685 0.2201 240HSD HD270423 5.805 9.172 17.883 0.5877 -1.0351 -0.9694 240HSD C70424 6.125 9.030 18.072 0.3770 0.0889 -0.5882 240HSD O70425 6.125 8.946 17.980 -0.2792 -0.4179 -0.0696 241TRP N70426 6.228 9.120 18.084 -0.0562 0.1092 -0.2927 241TRP HN70427 6.231 9.177 18.165 -1.7071 -0.1837 0.0143 241TRP CA70428 6.330 9.152 17.983 -0.2727 -0.0016 -0.5065 241TRP HA70429 6.274 9.171 17.892 -0.7092 0.4674 -0.1466 241TRP CB70430 6.425 9.266 18.030 -0.3054 0.2195 -0.0899 241TRP HB170431 6.351 9.344 18.056 -0.7996 -0.1908 -0.2515 241TRP HB270432 6.482 9.298 17.939 1.3787 0.9266 1.1535 241TRP CG70433 6.533 9.240 18.130 0.1442 -0.3481 -0.0899 241TRP CD170434 6.510 9.248 18.264 0.3253 0.4398 -0.5108 241TRP HD170435 6.413 9.269 18.308 0.0338 -1.8713 0.0988 241TRP NE170436 6.624 9.197 18.332 0.2644 -0.2042 0.0768 241TRP HE170437 6.613 9.164 18.423 1.0121 0.8036 0.5529 241TRP CE270438 6.725 9.175 18.243 -0.2813 0.2626 -0.9786 241TRP CD270439 6.676 9.203 18.117 -0.2000 0.2155 0.2990 241TRP CE370440 6.755 9.175 18.003 -0.3843 1.3915 -0.0104 241TRP HE370441 6.704 9.185 17.908 -1.1181 -1.5896 -0.0299 241TRP CZ370442 6.889 9.138 18.022 0.0938 0.0771 0.4969 241TRP HZ370443 6.950 9.122 17.934 0.8036 1.1956 0.7625 241TRP CZ270444 6.855 9.150 18.268 -0.6476 0.5745 0.1929 241TRP HZ270445 6.904 9.129 18.362 -0.8906 -0.1108 0.1711 241TRP CH270446 6.935 9.126 18.153 -0.6512 0.1746 -0.1421 241TRP HH270447 7.036 9.093 18.174 -1.5447 -1.8328 1.4572 241TRP C70448 6.418 9.035 17.929 -0.1896 0.3729 -0.1792 241TRP O70449 6.443 9.021 17.810 -0.0908 0.9049 0.2642 242ILE N70450 6.461 8.942 18.016 -0.1623 -0.0924 0.3634 242ILE HN70451 6.429 8.946 18.111 2.0139 -1.7303 1.2384 242ILE CA70452 6.542 8.821 17.989 0.0624 -0.1529 -0.0942 242ILE HA70453 6.634 8.851 17.941 -0.1787 0.0482 -0.4311 242ILE CB70454 6.587 8.751 18.115 -0.0843 -0.0928 -0.4165 242ILE HB70455 6.504 8.723 18.184 0.4116 -0.0561 0.2041 242ILE CG270456 6.647 8.609 18.079 0.1992 -0.1811 0.1042 242ILE HG2170457 6.699 8.569 18.168 1.4729 -0.5622 -0.7847 242ILE HG2270458 6.726 8.611 18.001 -0.7442 -1.3539 -0.9490 242ILE HG2370459 6.570 8.532 18.052 1.7847 -1.1058 -2.0964 242ILE CG170460 6.679 8.840 18.204 -0.5324 0.4056 0.4557 242ILE HG1170461 6.629 8.938 18.220 -0.8312 0.2386 0.5503 242ILE HG1270462 6.778 8.870 18.163 -0.4711 0.1985 0.4512 242ILE CD70463 6.715 8.786 18.348 -0.9500 -0.2389 -0.3438 242ILE HD170464 6.753 8.866 18.416 -0.6271 -0.5555 -0.1551 242ILE HD270465 6.793 8.708 18.350 -0.0014 0.7007 0.4028 242ILE HD370466 6.626 8.743 18.398 -1.5595 1.2800 -0.0584 242ILE C70467 6.464 8.728 17.899 -0.2730 -0.3805 0.9862 242ILE O70468 6.520 8.661 17.812 0.2099 0.3447 0.1029 243PHE N70469 6.330 8.720 17.911 -0.4197 0.6391 0.0475 243PHE HN70470 6.287 8.780 17.978 -1.7283 -0.7694 0.5212 243PHE CA70471 6.250 8.619 17.839 0.5682 0.4117 0.0094 243PHE HA70472 6.308 8.533 17.810 1.9145 0.5849 1.9984 243PHE CB70473 6.130 8.570 17.926 0.2731 -0.4309 -0.5931 243PHE HB170474 6.072 8.494 17.869 1.3057 -1.4206 -0.3536 243PHE HB270475 6.065 8.658 17.948 3.0318 1.6239 -0.1246 243PHE CG70476 6.184 8.509 18.053 0.1771 0.5492 0.3307 243PHE CD170477 6.274 8.405 18.042 -0.6290 0.6443 0.3544 243PHE HD170478 6.301 8.360 17.948 0.5191 0.9121 0.5370 243PHE CE170479 6.356 8.370 18.149 0.5236 0.6227 -0.4851 243PHE HE170480 6.424 8.287 18.143 -0.3840 -0.1671 -0.0660 243PHE CZ70481 6.348 8.441 18.269 0.0128 -0.2132 0.3355 243PHE HZ70482 6.407 8.411 18.354 -1.6231 -1.2620 1.1421 243PHE CD270483 6.177 8.577 18.172 -0.1557 0.2700 0.2226 243PHE HD270484 6.124 8.671 18.163 -0.8826 -0.3101 -3.3478 243PHE CE270485 6.256 8.548 18.278 -0.2067 -0.2122 -0.4477 243PHE HE270486 6.261 8.603 18.370 -2.7429 0.5557 -0.6929 243PHE C70487 6.201 8.677 17.711 0.0286 -0.5922 0.1871 243PHE O70488 6.141 8.604 17.637 -0.4466 -0.2740 -0.3563 244TRP N70489 6.233 8.804 17.683 -0.5566 0.0758 -0.0677 244TRP HN70490 6.277 8.853 17.758 -1.0249 0.2172 0.1202 244TRP CA70491 6.231 8.868 17.551 -0.0579 -0.0291 -0.2105 244TRP HA70492 6.165 8.822 17.479 -3.4070 2.5916 0.8834 244TRP CB70493 6.176 9.009 17.569 -0.2548 0.1210 0.2159 244TRP HB170494 6.212 9.068 17.482 -1.7520 -1.0977 -1.2968 244TRP HB270495 6.211 9.061 17.661 1.3515 0.6143 -0.6264 244TRP CG70496 6.028 9.002 17.568 0.0185 0.2781 -0.3895 244TRP CD170497 5.956 8.993 17.686 -0.0714 -0.1826 0.0294 244TRP HD170498 5.997 8.959 17.780 -0.9322 -1.2264 0.0502 244TRP NE170499 5.825 8.998 17.657 0.5171 -0.0607 -0.7810 244TRP HE170500 5.757 8.983 17.726 1.8174 0.9825 0.8063 244TRP CE270501 5.798 9.010 17.525 -1.0075 -0.3323 -0.8172 244TRP CD270502 5.927 9.014 17.462 0.5439 -0.4250 0.3062 244TRP CE370503 5.930 9.020 17.322 -0.2393 0.2824 0.1514 244TRP HE370504 6.023 9.022 17.268 -1.0296 -1.9271 -1.4132 244TRP CZ370505 5.811 9.024 17.249 -0.1263 0.1536 -0.1718 244TRP HZ370506 5.811 9.046 17.143 -3.4202 -0.2026 -0.3724 244TRP CZ270507 5.680 9.010 17.454 0.1946 -0.3175 0.0699 244TRP HZ270508 5.584 9.002 17.503 -0.6183 2.5306 -0.8372 244TRP CH270509 5.690 9.023 17.312 0.4647 0.3868 -1.3346 244TRP HH270510 5.597 9.039 17.260 -0.9421 -0.9650 0.6457 244TRP C70511 6.370 8.865 17.491 0.1084 -0.1132 -0.5403 244TRP O70512 6.399 8.801 17.389 -0.4338 0.2359 -0.7373 245VAL N70513 6.466 8.935 17.550 -0.3442 0.3186 0.2446 245VAL HN70514 6.451 8.996 17.627 -0.4571 0.7332 -0.1016 245VAL CA70515 6.605 8.942 17.503 0.0449 0.4429 -0.0803 245VAL HA70516 6.598 8.984 17.404 1.0092 -1.8441 -1.1896 245VAL CB70517 6.674 9.056 17.585 0.2463 -0.1496 0.4404 245VAL HB70518 6.670 9.032 17.694 -0.4301 -3.1879 -0.1591 245VAL CG170519 6.819 9.071 17.540 0.1832 -0.2399 -0.6707 245VAL HG1170520 6.870 9.163 17.574 3.7493 -0.7631 -3.9873 245VAL HG1270521 6.830 9.086 17.430 -1.6092 1.5623 -0.6670 245VAL HG1370522 6.874 8.979 17.567 1.8571 0.6529 -0.9474 245VAL CG270523 6.607 9.202 17.559 -0.1564 -0.1604 -0.1315 245VAL HG2170524 6.670 9.271 17.619 2.5680 -3.0365 0.6348 245VAL HG2270525 6.505 9.202 17.603 0.4268 -1.3042 1.2989 245VAL HG2370526 6.604 9.222 17.450 -1.8512 2.4263 0.2929 245VAL C70527 6.681 8.804 17.489 -0.8307 -0.6695 0.1106 245VAL O70528 6.752 8.783 17.396 0.3785 -0.3312 -0.5963 246GLY N70529 6.667 8.710 17.584 -0.5330 0.6031 0.1375 246GLY HN70530 6.615 8.727 17.667 -1.1929 1.0572 -0.3560 246GLY CA70531 6.735 8.583 17.571 0.6803 0.8691 -0.3160 246GLY HA170532 6.696 8.521 17.650 -0.9243 0.3410 -1.4641 246GLY HA270533 6.841 8.602 17.565 0.9617 -0.8298 -1.7099 246GLY C70534 6.692 8.498 17.450 -0.2435 -0.0486 -0.0614 246GLY O70535 6.774 8.451 17.373 0.5371 0.7025 -0.1022 247PRO N70536 6.563 8.488 17.427 0.3951 -0.3312 0.0385 247PRO CD70537 6.453 8.487 17.528 0.8461 0.2024 0.8300 247PRO HD170538 6.402 8.585 17.514 -1.5982 -1.2866 -1.5168 247PRO HD270539 6.477 8.476 17.636 1.3736 2.2128 0.9719 247PRO CA70540 6.518 8.429 17.307 -0.3203 -0.7242 0.2133 247PRO HA70541 6.567 8.334 17.290 -0.4385 -0.5724 -1.0685 247PRO CB70542 6.370 8.392 17.341 -0.0902 -0.3241 1.0597 247PRO HB170543 6.347 8.304 17.278 -0.3687 0.8736 -0.5995 247PRO HB270544 6.306 8.467 17.289 1.3542 -0.9464 -1.8084 247PRO CG70545 6.359 8.376 17.485 -0.2354 -0.1605 -0.0052 247PRO HG170546 6.258 8.390 17.530 -0.1504 0.0922 0.1079 247PRO HG270547 6.406 8.283 17.524 0.2579 0.4389 0.8480 247PRO C70548 6.551 8.513 17.185 0.0792 -0.3639 -0.6974 247PRO O70549 6.585 8.451 17.082 -0.4918 -0.5563 -0.3005 248PHE N70550 6.536 8.649 17.181 -0.4289 0.7504 0.4949 248PHE HN70551 6.504 8.698 17.262 -1.5603 -0.8652 1.0983 248PHE CA70552 6.573 8.723 17.065 0.3194 -0.2923 0.3815 248PHE HA70553 6.525 8.676 16.980 -0.7422 0.9063 0.2815 248PHE CB70554 6.522 8.867 17.070 0.3134 -0.4955 -0.7789 248PHE HB170555 6.581 8.928 16.999 0.1913 0.2915 -0.2143 248PHE HB270556 6.534 8.900 17.176 -1.1592 -1.2888 -0.3380 248PHE CG70557 6.375 8.883 17.024 0.0591 -0.5343 0.2612 248PHE CD170558 6.348 8.981 16.927 0.6655 -1.3870 -0.4180 248PHE HD170559 6.422 9.027 16.862 -0.0340 -1.8147 -1.5538 248PHE CE170560 6.212 8.999 16.879 -0.4837 -0.9942 0.5686 248PHE HE170561 6.184 9.052 16.789 0.9580 -3.2702 -1.3186 248PHE CZ70562 6.109 8.944 16.956 0.4592 1.1737 0.4286 248PHE HZ70563 6.003 8.945 16.933 0.2597 -1.6958 0.7597 248PHE CD270564 6.271 8.829 17.092 -0.6570 0.1979 -0.1454 248PHE HD270565 6.288 8.763 17.175 1.4707 -2.5179 -2.5150 248PHE CE270566 6.144 8.853 17.060 -0.3463 -0.8611 -0.0547 248PHE HE270567 6.069 8.806 17.123 -0.6251 0.8947 0.9744 248PHE C70568 6.722 8.720 17.027 -0.8011 -0.3741 0.2922 248PHE O70569 6.760 8.702 16.913 0.0070 0.0478 -0.1884 249VAL N70570 6.817 8.726 17.118 0.3956 0.0374 -0.2024 249VAL HN70571 6.782 8.746 17.209 -1.5028 0.4002 -0.9863 249VAL CA70572 6.959 8.703 17.097 -0.2844 -0.2609 0.4427 249VAL HA70573 6.996 8.768 17.019 -0.9130 -0.5049 -0.0675 249VAL CB70574 7.039 8.753 17.212 -0.5573 -0.4224 0.0253 249VAL HB70575 7.017 8.699 17.306 0.8167 0.8914 1.1576 249VAL CG170576 7.192 8.737 17.195 -0.2436 -0.9706 0.0491 249VAL HG1170577 7.246 8.766 17.288 1.1639 1.9358 -1.5345 249VAL HG1270578 7.222 8.822 17.129 -1.1983 0.9471 1.9567 249VAL HG1370579 7.223 8.638 17.154 1.8685 -0.1323 -0.5357 249VAL CG270580 7.022 8.899 17.226 -0.6836 0.5585 -0.4887 249VAL HG2170581 7.059 8.952 17.137 0.1107 0.3078 -0.3151 249VAL HG2270582 7.084 8.931 17.313 -1.6062 1.0802 -0.0072 249VAL HG2370583 6.922 8.930 17.262 -0.8715 -0.7474 0.1806 249VAL C70584 6.992 8.557 17.061 -0.0487 -0.1507 -0.4795 249VAL O70585 7.081 8.527 16.978 0.4166 0.4347 -0.8694 250GLY N70586 6.929 8.455 17.123 -0.4313 0.6348 0.3257 250GLY HN70587 6.872 8.471 17.204 -1.1761 1.0014 -0.2489 250GLY CA70588 6.937 8.313 17.079 0.4735 0.1371 0.3098 250GLY HA170589 6.869 8.264 17.147 1.2015 1.1590 1.8310 250GLY HA270590 7.043 8.289 17.075 0.5685 0.6135 -0.0737 250GLY C70591 6.882 8.294 16.940 -0.4797 0.2386 0.0503 250GLY O70592 6.948 8.222 16.867 -0.5188 -0.3412 0.3368 251ALA N70593 6.777 8.365 16.894 -0.1699 0.0303 0.2171 251ALA HN70594 6.733 8.426 16.959 0.4149 2.5105 -1.5593 251ALA CA70595 6.722 8.372 16.757 0.3432 0.0339 -0.2729 251ALA HA70596 6.701 8.271 16.725 -0.0511 -0.5595 1.7241 251ALA CB70597 6.587 8.432 16.763 0.5991 -0.1623 0.2982 251ALA HB170598 6.543 8.442 16.662 1.0888 0.5500 0.1399 251ALA HB270599 6.577 8.523 16.826 2.0574 -0.1419 0.5412 251ALA HB370600 6.520 8.360 16.816 -0.2599 0.5285 0.1748 251ALA C70601 6.825 8.433 16.654 0.6968 -0.9293 -0.2650 251ALA O70602 6.852 8.381 16.549 0.1282 0.1827 0.3709 252LEU N70603 6.890 8.540 16.687 0.6750 0.2650 0.1132 252LEU HN70604 6.865 8.581 16.774 -0.1527 2.0580 -0.8868 252LEU CA70605 6.990 8.612 16.613 -0.5987 -0.3086 0.1028 252LEU HA70606 6.966 8.644 16.513 0.1616 0.8970 0.2846 252LEU CB70607 7.022 8.730 16.701 0.1382 0.4850 -0.1451 252LEU HB170608 7.040 8.698 16.806 3.1003 1.0474 -0.3904 252LEU HB270609 6.931 8.794 16.697 -0.9491 -0.8575 1.7438 252LEU CG70610 7.147 8.815 16.648 0.0745 0.0934 -0.3124 252LEU HG70611 7.237 8.751 16.641 1.3315 1.4826 1.8892 252LEU CD170612 7.125 8.873 16.510 -0.3151 -0.3985 -0.3395 252LEU HD1170613 7.218 8.928 16.486 -1.0303 2.1136 2.1298 252LEU HD1270614 7.047 8.953 16.513 1.6066 1.5450 0.1217 252LEU HD1370615 7.081 8.809 16.430 -0.8147 0.2959 -0.6387 252LEU CD270616 7.203 8.921 16.754 -0.2597 -0.5837 0.5680 252LEU HD2170617 7.117 8.991 16.754 0.7626 0.7181 0.0528 252LEU HD2270618 7.295 8.978 16.729 -0.4024 0.2042 1.7387 252LEU HD2370619 7.205 8.873 16.854 -3.4341 0.0964 1.0571 252LEU C70620 7.114 8.522 16.586 0.3727 0.2335 0.2345 252LEU O70621 7.176 8.527 16.478 0.1636 -0.0556 -0.0854 253ALA N70622 7.163 8.456 16.698 -0.6134 0.6352 0.3053 253ALA HN70623 7.110 8.464 16.782 -0.0932 0.5170 0.6486 253ALA CA70624 7.284 8.372 16.698 0.2308 0.4220 -0.3124 253ALA HA70625 7.357 8.440 16.657 -0.9820 1.8707 -0.1685 253ALA CB70626 7.313 8.334 16.843 0.0149 0.2637 0.0962 253ALA HB170627 7.336 8.422 16.908 -0.4174 1.6007 -1.5011 253ALA HB270628 7.401 8.267 16.852 0.2074 0.3958 -0.6880 253ALA HB370629 7.227 8.275 16.881 0.0418 1.1627 1.6545 253ALA C70630 7.267 8.246 16.604 -0.7097 -0.5231 -0.0543 253ALA O70631 7.359 8.199 16.526 0.6552 -0.6760 -0.0947 254ALA N70632 7.145 8.187 16.606 -0.1759 -0.1983 -0.7691 254ALA HN70633 7.078 8.223 16.669 0.6338 -3.1346 2.0129 254ALA CA70634 7.110 8.075 16.528 0.3716 0.1612 0.8453 254ALA HA70635 7.189 8.002 16.541 0.6003 0.4487 1.0581 254ALA CB70636 6.984 7.995 16.574 -0.1586 0.4200 -0.2762 254ALA HB170637 6.997 7.950 16.675 0.6527 -0.0009 -0.5562 254ALA HB270638 6.960 7.907 16.511 0.6117 -0.1871 0.2647 254ALA HB370639 6.897 8.064 16.576 -0.7127 -0.0730 -3.1636 254ALA C70640 7.104 8.104 16.378 -0.2066 -0.9454 -0.0913 254ALA O70641 7.147 8.034 16.288 -0.0060 -0.0846 -0.2856 255ALA N70642 7.044 8.221 16.342 0.1829 0.6798 -0.0111 255ALA HN70643 7.015 8.283 16.414 -0.1611 -1.2638 1.5872 255ALA CA70644 7.039 8.271 16.210 -0.6797 -0.1967 -0.2394 255ALA HA70645 6.998 8.191 16.151 2.1770 -1.1963 -1.0661 255ALA CB70646 6.962 8.405 16.208 1.1709 0.7111 0.9652 255ALA HB170647 7.005 8.483 16.275 1.6151 0.9964 0.3541 255ALA HB270648 6.859 8.381 16.243 0.6784 3.9199 2.0495 255ALA HB370649 6.964 8.458 16.111 1.8266 -1.9015 -0.5356 255ALA C70650 7.178 8.299 16.160 1.1462 -0.2852 -0.8164 255ALA O70651 7.213 8.253 16.054 -0.4843 0.1506 0.2132 256ALA N70652 7.258 8.368 16.235 -0.3731 0.2525 -0.1388 256ALA HN70653 7.227 8.400 16.324 1.8320 1.2027 0.3582 256ALA CA70654 7.394 8.393 16.197 -0.6967 0.3489 -0.0467 256ALA HA70655 7.386 8.432 16.097 -0.4983 -0.2385 -0.2967 256ALA CB70656 7.453 8.508 16.284 0.3107 0.1171 0.1109 256ALA HB170657 7.554 8.530 16.241 0.5836 -1.5853 -0.2213 256ALA HB270658 7.455 8.471 16.388 -2.9579 -0.6677 -0.0139 256ALA HB370659 7.387 8.596 16.291 0.5524 0.2924 0.2212 256ALA C70660 7.483 8.262 16.182 -0.0422 0.7613 -0.2497 256ALA O70661 7.545 8.240 16.080 -0.4322 -0.2598 0.8042 257TYR N70662 7.475 8.171 16.279 -0.0977 0.1598 0.2758 257TYR HN70663 7.423 8.186 16.363 0.0277 2.2263 0.0456 257TYR CA70664 7.537 8.039 16.270 -0.1265 -0.4510 0.2137 257TYR HA70665 7.642 8.047 16.242 0.2838 0.3984 1.8596 257TYR CB70666 7.513 7.960 16.396 -0.2564 0.3121 -0.5840 257TYR HB170667 7.411 7.969 16.439 0.1621 -2.2192 1.1568 257TYR HB270668 7.570 8.013 16.475 0.7407 -1.9283 0.2893 257TYR CG70669 7.552 7.814 16.400 -0.1868 0.4948 0.9616 257TYR CD170670 7.680 7.766 16.360 -0.5876 -1.2548 -0.2093 257TYR HD170671 7.750 7.840 16.325 -0.9560 1.0519 3.4066 257TYR CE170672 7.711 7.633 16.365 0.1407 -0.4909 0.3042 257TYR HE170673 7.804 7.598 16.321 0.9723 1.6098 0.2949 257TYR CZ70674 7.607 7.542 16.396 0.2388 0.0808 0.6042 257TYR OH70675 7.637 7.409 16.373 0.2197 0.3011 0.5411 257TYR HH70676 7.561 7.354 16.389 0.0786 0.0443 -0.8820 257TYR CD270677 7.449 7.722 16.430 -0.6267 0.1079 0.3417 257TYR HD270678 7.352 7.767 16.442 0.3502 2.4609 -0.1149 257TYR CE270679 7.476 7.586 16.418 -0.1826 -0.1695 -0.6086 257TYR HE270680 7.397 7.522 16.453 -0.2447 0.1358 -0.1908 257TYR C70681 7.494 7.947 16.145 0.7440 -0.0243 -0.2387 257TYR O70682 7.576 7.886 16.077 0.1406 0.0474 0.4155 258HSD N70683 7.364 7.940 16.116 0.0933 0.0744 -0.6114 258HSD HN70684 7.297 7.966 16.185 -1.1801 0.4545 -1.9408 258HSD CA70685 7.314 7.854 16.020 0.3389 0.1533 0.5990 258HSD HA70686 7.366 7.759 16.020 -1.0137 -0.6311 1.1702 258HSD CB70687 7.160 7.823 16.049 -0.0828 0.1371 -0.2162 258HSD HB170688 7.091 7.909 16.054 0.3692 0.4488 0.8980 258HSD HB270689 7.147 7.772 16.147 -1.1394 -0.4356 -0.6373 258HSD ND170690 7.050 7.763 15.826 0.4664 0.4063 -0.0511 258HSD HD170691 7.050 7.857 15.792 -0.8836 0.8802 1.1425 258HSD CG70692 7.096 7.724 15.952 -0.5538 0.6542 -0.6484 258HSD CE170693 6.983 7.656 15.770 0.7679 0.7517 -0.6257 258HSD HE170694 6.939 7.653 15.671 -2.0149 0.7291 0.5171 258HSD NE270695 6.990 7.550 15.850 -0.1853 -0.5421 0.0459 258HSD CD270696 7.065 7.591 15.965 -0.0751 -0.2548 0.0832 258HSD HD270697 7.068 7.525 16.051 -3.0924 0.2837 0.7291 258HSD C70698 7.337 7.899 15.879 -0.1777 -1.1577 -0.2631 258HSD O70699 7.360 7.822 15.788 -0.1569 -0.5242 0.5272 259GLN N70700 7.332 8.034 15.861 0.0524 -0.3580 -0.3387 259GLN HN70701 7.290 8.094 15.929 -0.2014 0.8848 -1.5518 259GLN CA70702 7.356 8.102 15.733 -0.4163 0.3616 -0.3094 259GLN HA70703 7.328 8.039 15.651 -1.8760 -0.8702 1.0569 259GLN CB70704 7.280 8.234 15.724 0.0612 0.0343 0.1972 259GLN HB170705 7.298 8.285 15.627 0.9753 1.3179 1.0182 259GLN HB270706 7.298 8.308 15.804 1.3819 -0.8129 0.7290 259GLN CG70707 7.124 8.226 15.715 0.3793 0.5952 0.4488 259GLN HG170708 7.076 8.318 15.673 -0.8955 -0.4766 -0.5546 259GLN HG270709 7.081 8.203 15.814 -1.4616 -2.2823 -0.8764 259GLN CD70710 7.077 8.110 15.631 -0.0171 -0.0137 -0.4090 259GLN OE170711 7.029 8.007 15.681 -0.3016 -0.2199 0.0951 259GLN NE270712 7.084 8.122 15.493 -0.0191 -0.6227 -0.4407 259GLN HE2170713 7.068 8.031 15.455 2.7711 -2.0688 1.5412 259GLN HE2270714 7.144 8.195 15.460 0.0482 0.3568 1.6987 259GLN C70715 7.508 8.134 15.722 -0.2308 0.1382 -0.6941 259GLN O70716 7.573 8.067 15.651 0.1290 -0.1266 0.3049 260TYR N70717 7.558 8.244 15.789 0.1255 0.3301 -0.5003 260TYR HN70718 7.510 8.286 15.865 -0.3697 2.0872 -1.7074 260TYR CA70719 7.691 8.297 15.764 0.1500 0.7715 0.1977 260TYR HA70720 7.707 8.302 15.657 0.1681 -1.2922 0.0735 260TYR CB70721 7.708 8.437 15.832 0.0695 0.5330 -0.2336 260TYR HB170722 7.809 8.483 15.824 0.0121 1.1102 1.9248 260TYR HB270723 7.691 8.430 15.941 -1.0039 -1.4894 -0.4765 260TYR CG70724 7.612 8.542 15.773 -0.5129 0.3175 -0.0989 260TYR CD170725 7.627 8.592 15.643 0.2025 0.2735 0.5097 260TYR HD170726 7.708 8.551 15.585 0.3826 0.6352 0.5060 260TYR CE170727 7.543 8.687 15.598 -0.4129 0.3462 0.0418 260TYR HE170728 7.553 8.730 15.499 -1.1114 1.2662 0.3564 260TYR CZ70729 7.440 8.738 15.672 -0.3096 -0.2679 -0.7573 260TYR OH70730 7.350 8.844 15.627 -0.1374 0.1792 0.6420 260TYR HH70731 7.352 8.843 15.532 -3.0568 0.0658 0.4928 260TYR CD270732 7.508 8.590 15.854 -0.0340 -0.2261 0.1955 260TYR HD270733 7.485 8.536 15.945 0.3433 -2.6298 -1.0658 260TYR CE270734 7.422 8.690 15.806 0.8312 -0.3152 0.0533 260TYR HE270735 7.335 8.715 15.864 0.8436 -2.3151 1.0225 260TYR C70736 7.808 8.210 15.802 -0.0101 -0.0028 -0.2815 260TYR O70737 7.921 8.238 15.768 -0.0854 0.2455 0.4874 261ILE N70738 7.787 8.098 15.882 0.6092 -0.8100 0.2057 261ILE HN70739 7.697 8.091 15.925 -0.2018 -0.3360 -1.3229 261ILE CA70740 7.901 8.006 15.908 -0.0607 0.4091 0.1593 261ILE HA70741 7.991 8.050 15.868 -0.3246 -0.0457 -0.9679 261ILE CB70742 7.918 7.967 16.052 -0.7046 0.9525 0.5005 261ILE HB70743 7.820 7.926 16.086 0.3874 -1.0389 1.4726 261ILE CG270744 8.014 7.852 16.070 -0.2489 0.3043 0.1918 261ILE HG2170745 7.960 7.757 16.052 -0.8068 -0.2745 4.1507 261ILE HG2270746 8.051 7.849 16.174 -0.3056 2.9427 0.3528 261ILE HG2370747 8.098 7.860 15.998 0.7020 -1.1642 1.0923 261ILE CG170748 7.965 8.084 16.132 -0.4339 0.4671 -0.5145 261ILE HG1170749 7.911 8.173 16.092 -1.3200 -0.4743 -1.4897 261ILE HG1270750 8.072 8.105 16.115 -0.3109 2.5898 2.2646 261ILE CD70751 7.927 8.089 16.282 -0.0082 0.6440 -0.3229 261ILE HD170752 7.963 8.183 16.330 1.8160 0.3576 -1.0430 261ILE HD270753 7.969 8.008 16.345 2.0001 0.4652 -1.8055 261ILE HD370754 7.816 8.093 16.291 0.0784 1.9085 0.4036 261ILE C70755 7.903 7.883 15.818 -0.2023 -0.4836 0.2260 261ILE O70756 7.995 7.861 15.743 -0.5562 0.7615 -0.7678 262LEU N70757 7.796 7.800 15.830 0.1638 0.0469 0.0003 262LEU HN70758 7.732 7.819 15.904 3.3559 -0.5033 3.1710 262LEU CA70759 7.792 7.676 15.758 -0.2240 0.0792 0.0503 262LEU HA70760 7.894 7.642 15.751 -0.3981 -0.3604 -0.3730 262LEU CB70761 7.684 7.582 15.822 0.7326 0.1983 -0.1041 262LEU HB170762 7.687 7.482 15.776 -2.3467 -1.1113 2.1498 262LEU HB270763 7.578 7.617 15.823 0.7489 0.2506 0.8150 262LEU CG70764 7.717 7.552 15.976 -0.3168 -0.7618 -0.1586 262LEU HG70765 7.726 7.637 16.046 0.1601 -2.1154 1.5040 262LEU CD170766 7.601 7.479 16.033 1.2291 -0.5790 0.3386 262LEU HD1170767 7.580 7.380 15.988 0.4664 0.0973 -0.8305 262LEU HD1270768 7.508 7.538 16.019 2.8346 2.1385 0.3872 262LEU HD1370769 7.610 7.471 16.144 1.1881 -0.0604 0.3810 262LEU CD270770 7.847 7.475 16.006 -1.1268 -0.1022 0.0291 262LEU HD2170771 7.867 7.378 15.955 -0.8716 -0.5343 0.9157 262LEU HD2270772 7.856 7.460 16.116 -0.5770 0.8602 0.1244 262LEU HD2370773 7.933 7.542 15.985 -0.5672 0.6436 3.9157 262LEU C70774 7.743 7.693 15.612 0.3196 -0.8338 0.0887 262LEU O70775 7.763 7.610 15.525 -0.3643 0.4816 -0.1715 263ARG N70776 7.672 7.801 15.575 -0.3610 -0.1136 -0.1331 263ARG HN70777 7.669 7.888 15.624 -0.8207 1.3269 -2.5224 263ARG CA70778 7.594 7.805 15.448 0.5393 -0.0405 0.3279 263ARG HA70779 7.542 7.899 15.451 0.8101 0.1232 -0.1132 263ARG CB70780 7.678 7.827 15.317 0.3911 -0.3583 -0.6800 263ARG HB170781 7.612 7.802 15.231 -3.3179 3.3580 0.6984 263ARG HB270782 7.771 7.767 15.318 0.0047 -0.9648 0.1062 263ARG CG70783 7.741 7.966 15.290 0.1387 0.1912 -0.5691 263ARG HG170784 7.658 8.031 15.255 0.7261 0.7895 -0.8555 263ARG HG270785 7.800 7.947 15.198 2.2755 -0.3160 0.8304 263ARG CD70786 7.822 8.033 15.406 -0.7274 -0.7615 -0.4092 263ARG HD170787 7.915 7.979 15.435 -0.9697 -1.2443 -0.5301 263ARG HD270788 7.769 8.067 15.498 1.6152 1.6491 0.1822 263ARG NE70789 7.859 8.165 15.350 0.1165 -0.4266 -0.2619 263ARG HE70790 7.780 8.226 15.355 -1.0696 -1.9924 1.8498 263ARG CZ70791 7.969 8.199 15.284 -0.4359 0.0980 -0.6703 263ARG NH170792 8.075 8.132 15.314 0.0607 -0.9022 0.3608 263ARG HH1170793 8.080 8.100 15.408 -1.7098 0.7983 1.1148 263ARG HH1270794 8.156 8.166 15.265 -1.4572 1.2123 -0.8420 263ARG NH270795 7.977 8.317 15.223 -0.8534 0.8578 0.1635 263ARG HH2170796 7.903 8.382 15.239 -0.7315 1.0754 -0.1541 263ARG HH2270797 8.064 8.364 15.207 0.4887 -1.9510 -1.4845 263ARG C70798 7.495 7.688 15.432 -0.3082 -0.4271 -0.2965 263ARG O70799 7.503 7.620 15.335 0.7520 0.1541 0.2154 264ALA N70800 7.400 7.663 15.525 0.0750 0.4663 0.0672 264ALA HN70801 7.395 7.728 15.600 -0.6594 1.7980 -1.0740 264ALA CA70802 7.324 7.547 15.539 0.9293 -0.3571 0.3059 264ALA HA70803 7.362 7.468 15.476 -0.9858 -0.4328 -0.8481 264ALA CB70804 7.318 7.506 15.688 -0.1116 -0.3272 -0.3855 264ALA HB170805 7.255 7.415 15.700 -0.3009 0.0982 2.4641 264ALA HB270806 7.290 7.595 15.747 0.9758 -0.4144 0.2861 264ALA HB370807 7.421 7.484 15.724 -0.2023 -0.5651 -0.2700 264ALA C70808 7.183 7.568 15.494 0.0931 -0.1431 -0.1442 264ALA O70809 7.099 7.475 15.513 -0.4959 -0.1804 -0.2889 265GLY N70810 7.150 7.682 15.439 -0.9850 -0.1548 -0.1243 265GLY HN70811 7.217 7.755 15.430 0.4839 -1.2272 1.4393 265GLY CA70812 7.016 7.721 15.384 -0.1966 0.0687 -0.6012 265GLY HA170813 7.024 7.820 15.341 -0.7494 -0.4348 -1.9211 265GLY HA270814 6.954 7.738 15.471 1.4765 -1.6330 1.0321 265GLY C70815 6.942 7.625 15.290 0.1140 -0.0799 -0.4392 265GLY O70816 6.822 7.606 15.313 -0.4056 -0.1124 -0.4808 266ALA N70817 7.007 7.568 15.187 -0.4636 0.0081 -0.1855 266ALA HN70818 7.102 7.590 15.169 -1.1309 0.7958 -3.2249 266ALA CA70819 6.941 7.476 15.099 -0.4713 0.4572 0.1777 266ALA HA70820 6.834 7.490 15.094 -0.7384 -1.8907 -3.2952 266ALA CB70821 6.991 7.501 14.956 -0.0200 -0.0312 0.4536 266ALA HB170822 6.953 7.429 14.881 -0.0832 -1.0529 1.4354 266ALA HB270823 7.101 7.499 14.941 -0.2178 -0.7324 -1.0790 266ALA HB370824 6.958 7.601 14.920 0.7118 0.4707 1.1381 266ALA C70825 6.953 7.325 15.132 -0.3857 -0.6083 -0.3195 266ALA O70826 6.909 7.237 15.054 -0.4617 -0.0394 -0.8445 267ILE N70827 6.993 7.300 15.259 0.3624 0.0206 -0.7123 267ILE HN70828 7.012 7.371 15.326 0.9919 -2.3510 1.7981 267ILE CA70829 7.008 7.156 15.300 -0.8181 -0.8344 0.2978 267ILE HA70830 7.037 7.104 15.210 -0.9060 -0.0119 -0.2206 267ILE CB70831 7.114 7.130 15.411 0.2070 0.1073 0.4031 267ILE HB70832 7.076 7.176 15.505 -3.3018 0.5015 -1.0410 267ILE CG270833 7.130 6.976 15.434 0.0850 -0.4292 -0.3464 267ILE HG2170834 7.223 6.947 15.488 -0.1535 -2.6930 -1.0513 267ILE HG2270835 7.145 6.916 15.342 -0.3042 -1.1298 0.0367 267ILE HG2370836 7.044 6.932 15.489 -0.9210 0.9829 -0.7392 267ILE CG170837 7.257 7.181 15.368 -0.1863 -0.2196 -0.1646 267ILE HG1170838 7.322 7.160 15.455 -1.4074 0.7121 1.0211 267ILE HG1270839 7.246 7.289 15.345 1.5831 0.0461 0.1624 267ILE CD70840 7.322 7.116 15.243 -0.0056 -0.5563 0.0277 267ILE HD170841 7.341 7.007 15.253 -2.4670 -0.9315 1.3267 267ILE HD270842 7.425 7.156 15.231 0.0333 -0.7709 -0.3838 267ILE HD370843 7.263 7.129 15.149 -3.7036 -1.2245 2.0609 267ILE C70844 6.877 7.096 15.341 -1.1581 0.1992 -0.0584 267ILE O70845 6.810 7.166 15.416 -0.4082 0.4128 -0.2224 268LYS N70846 6.838 6.983 15.285 0.0202 0.6957 0.1395 268LYS HN70847 6.891 6.934 15.216 1.0069 -0.5801 1.7001 268LYS CA70848 6.712 6.904 15.314 0.6841 -0.6766 0.1209 268LYS HA70849 6.653 6.973 15.372 1.3989 0.2526 -0.2237 268LYS CB70850 6.635 6.874 15.180 1.4286 0.1895 -0.3535 268LYS HB170851 6.703 6.829 15.105 0.6959 0.9370 -1.4947 268LYS HB270852 6.595 6.964 15.129 -2.2761 -0.6441 0.8104 268LYS CG70853 6.516 6.771 15.189 -0.1238 0.3317 -0.3260 268LYS HG170854 6.546 6.672 15.230 2.2975 0.6451 -1.1617 268LYS HG270855 6.495 6.753 15.082 0.7394 -1.6291 -0.2099 268LYS CD70856 6.398 6.819 15.268 -0.4470 0.1951 0.0362 268LYS HD170857 6.363 6.918 15.232 -0.2410 0.4740 0.5902 268LYS HD270858 6.440 6.839 15.369 -1.1536 -1.9309 0.8098 268LYS CE70859 6.278 6.724 15.279 0.7167 -0.9527 -0.6388 268LYS HE170860 6.312 6.635 15.335 2.1313 -0.5582 -0.8128 268LYS HE270861 6.231 6.693 15.183 -2.4524 -0.9050 0.7701 268LYS NZ70862 6.169 6.789 15.354 -0.0255 0.3314 -0.5542 268LYS HZ170863 6.134 6.862 15.289 2.4108 1.0235 -1.2111 268LYS HZ270864 6.209 6.829 15.441 2.6379 -3.3236 0.1366 268LYS HZ370865 6.099 6.718 15.382 1.1069 -0.0786 1.4362 268LYS C70866 6.737 6.775 15.392 0.0462 -0.0513 0.4290 268LYS O70867 6.831 6.699 15.367 -0.0454 -0.3309 0.0992 269ALA N70868 6.653 6.741 15.492 0.1844 0.3923 -0.2378 269ALA HN70869 6.586 6.803 15.533 -0.7961 -0.5863 -0.3150 269ALA CA70870 6.671 6.606 15.554 0.1798 0.4455 -1.2488 269ALA HA70871 6.775 6.583 15.570 -0.1072 0.7633 1.5514 269ALA CB70872 6.601 6.612 15.694 0.3958 -0.2100 0.3825 269ALA HB170873 6.490 6.614 15.687 0.3718 3.4366 0.0675 269ALA HB270874 6.631 6.705 15.746 -0.5471 -0.5602 1.5820 269ALA HB370875 6.631 6.521 15.750 -2.4993 -0.6785 1.3260 269ALA C70876 6.597 6.493 15.494 -0.4575 0.4151 0.9510 269ALA O70877 6.486 6.501 15.444 0.2144 -0.1916 0.5106 270LEU N70878 6.654 6.368 15.508 -0.3244 -0.0375 0.3239 270LEU HN70879 6.740 6.363 15.557 -0.1060 -1.1433 -0.1547 270LEU CA70880 6.595 6.238 15.476 -0.1399 0.1156 0.2129 270LEU HA70881 6.522 6.266 15.401 0.3012 1.7868 0.3766 270LEU CB70882 6.711 6.140 15.432 -0.6779 -0.3312 0.0866 270LEU HB170883 6.667 6.045 15.394 -1.8136 0.7439 -1.4263 270LEU HB270884 6.771 6.111 15.521 -1.1012 -0.8684 0.1990 270LEU CG70885 6.813 6.197 15.331 0.8068 0.2924 -0.3037 270LEU HG70886 6.856 6.288 15.378 -0.7227 0.6140 0.5258 270LEU CD170887 6.929 6.105 15.309 -0.4071 -0.3366 0.5586 270LEU HD1170888 7.023 6.145 15.264 0.6532 0.6970 3.4784 270LEU HD1270889 6.901 6.006 15.268 -1.0667 -0.9953 2.4911 270LEU HD1370890 6.972 6.071 15.405 -1.8818 -3.7483 0.1434 270LEU CD270891 6.749 6.240 15.198 -0.1542 -0.1133 0.6879 270LEU HD2170892 6.700 6.160 15.139 1.7047 -0.1913 -0.8690 270LEU HD2270893 6.825 6.291 15.135 0.4269 -0.9828 0.6673 270LEU HD2370894 6.664 6.307 15.223 -1.3790 -1.0824 -0.7523 270LEU C70895 6.513 6.174 15.585 0.0812 0.3710 0.3396 270LEU OT170896 6.476 6.240 15.688 0.1139 -1.1665 0.0885 270LEU OT270897 6.469 6.060 15.568 -0.1450 0.7683 0.3561 33723POPC N70898 9.448 6.698 18.938 1.0934 0.2339 -0.1012 33723POPC C1270899 9.471 6.745 18.794 -0.2668 0.4679 0.4046 33723POPC H12A70900 9.483 6.852 18.787 -1.5214 0.5690 -0.7066 33723POPC H12B70901 9.380 6.722 18.740 1.2346 0.6700 -2.3931 33723POPC C1370902 9.565 6.725 19.026 0.3518 -0.4919 -0.4012 33723POPC H13A70903 9.543 6.703 19.130 0.5758 -0.1394 -0.2791 33723POPC H13B70904 9.656 6.677 18.993 0.9799 0.9265 -0.8077 33723POPC H13C70905 9.587 6.830 19.021 0.7868 -0.5697 -0.1774 33723POPC C1470906 9.329 6.765 18.993 0.9161 0.0851 -0.1339 33723POPC H14A70907 9.297 6.722 19.086 0.9845 -1.8241 -0.9559 33723POPC H14B70908 9.329 6.873 18.993 -0.5399 0.1060 -0.5004 33723POPC H14C70909 9.245 6.749 18.927 1.8232 -0.7171 -1.1370 33723POPC C1570910 9.436 6.552 18.937 0.4015 0.7307 0.5949 33723POPC H15A70911 9.505 6.502 18.870 -1.3341 -0.4128 -0.4281 33723POPC H15B70912 9.345 6.510 18.898 1.0057 -0.6439 0.5854 33723POPC H15C70913 9.448 6.506 19.034 1.9967 -2.0627 -0.7918 33723POPC C1170914 9.577 6.670 18.702 0.4577 1.3663 0.4592 33723POPC H11A70915 9.680 6.682 18.740 0.4969 2.2752 0.0882 33723POPC H11B70916 9.560 6.721 18.605 -2.2080 -1.5084 -0.7632 33723POPC P70917 9.625 6.438 18.584 -0.3959 -0.5769 0.1226 33723POPC O1370918 9.551 6.316 18.559 0.1118 0.0937 -0.1660 33723POPC O1470919 9.762 6.424 18.641 0.6211 -0.4771 -0.8506 33723POPC O1270920 9.542 6.527 18.687 0.2056 -0.4494 0.0807 33723POPC O1170921 9.658 6.532 18.462 0.4460 0.1384 0.0393 33723POPC C170922 9.564 6.537 18.353 -0.0616 -0.0881 0.8236 33723POPC HA70923 9.583 6.634 18.301 0.5684 0.7305 2.5112 33723POPC HB70924 9.459 6.536 18.388 0.2102 0.4607 1.6939 33723POPC C270925 9.568 6.420 18.245 0.0135 0.3514 0.5197 33723POPC HS70926 9.526 6.335 18.303 2.2098 -1.5906 -0.5850 33723POPC O2170927 9.703 6.408 18.196 0.1617 -0.0100 0.1363 33723POPC C2170928 9.717 6.297 18.119 0.1017 -1.0385 0.6351 33723POPC O2270929 9.641 6.202 18.130 0.4303 -0.3909 -0.5934 33723POPC C2270930 9.824 6.321 18.010 0.9340 -0.3292 -0.3428 33723POPC H2R70931 9.880 6.227 17.990 0.1641 -0.6121 -1.2138 33723POPC H2S70932 9.898 6.394 18.051 0.0592 0.7063 -0.5625 33723POPC C370933 9.475 6.458 18.122 0.5839 -0.2806 0.0821 33723POPC HX70934 9.380 6.487 18.170 -1.0085 -2.5378 -1.5209 33723POPC HY70935 9.453 6.366 18.064 -1.1502 0.9303 -1.2777 33723POPC O3170936 9.521 6.569 18.035 0.4680 -0.0198 -0.2132 33723POPC C3170937 9.420 6.645 17.987 0.4512 -0.7113 -0.2529 33723POPC O3270938 9.303 6.616 17.978 0.1122 -0.6051 -0.2768 33723POPC C3270939 9.495 6.765 17.933 -0.2541 0.3481 0.7641 33723POPC H2X70940 9.586 6.737 17.877 0.0715 1.6209 0.6513 33723POPC H2Y70941 9.530 6.834 18.012 2.6018 0.8812 -0.8543 33723POPC C2370942 9.753 6.345 17.876 -0.3167 0.5395 -0.2980 33723POPC H3R70943 9.680 6.429 17.883 -1.9682 -0.7654 -1.1641 33723POPC H3S70944 9.696 6.253 17.853 0.4421 -0.5872 2.0503 33723POPC C2470945 9.848 6.375 17.755 -0.2120 0.0773 0.2891 33723POPC H4R70946 9.800 6.398 17.658 -1.2551 -0.4206 0.6664 33723POPC H4S70947 9.919 6.290 17.751 2.3411 2.0834 0.3018 33723POPC C2570948 9.940 6.499 17.785 -0.1356 -0.1822 0.6832 33723POPC H5R70949 10.002 6.459 17.868 -0.0785 -2.0180 -0.1978 33723POPC H5S70950 9.874 6.575 17.833 -1.1039 -0.2328 -0.4983 33723POPC C2670951 10.028 6.544 17.670 -0.5556 0.2339 0.0834 33723POPC H6R70952 9.980 6.523 17.572 -0.0337 2.8092 -0.7977 33723POPC H6S70953 10.112 6.471 17.669 -2.0317 -1.5434 -0.0013 33723POPC C2770954 10.058 6.690 17.666 -0.2324 0.0475 0.1295 33723POPC H7R70955 10.118 6.707 17.574 -0.7237 -1.4371 -0.5003 33723POPC H7S70956 10.104 6.736 17.756 -0.5053 1.6006 -0.4828 33723POPC C2870957 9.938 6.768 17.635 -0.0628 0.0759 0.3013 33723POPC H8R70958 9.851 6.742 17.699 0.5893 0.2843 1.2994 33723POPC H8S70959 9.904 6.731 17.536 -1.6873 0.3083 0.7476 33723POPC C2970960 9.960 6.914 17.634 0.2485 0.1186 -0.0871 33723POPC H9170961 10.061 6.935 17.671 -0.2275 -0.4505 1.5991 33723POPC C21070962 9.884 7.010 17.580 -0.8734 0.4606 0.2819 33723POPC H10170963 9.920 7.114 17.587 -0.5286 0.2440 3.0512 33723POPC C21170964 9.744 7.013 17.535 0.2172 0.5791 -0.0508 33723POPC H11R70965 9.677 7.049 17.616 -1.7311 -0.9424 -0.9027 33723POPC H11S70966 9.713 6.910 17.505 1.3668 0.3149 -0.4099 33723POPC C21270967 9.710 7.095 17.413 -0.9493 0.5371 0.7142 33723POPC H12R70968 9.758 7.052 17.323 1.3860 -1.6014 2.8270 33723POPC H12S70969 9.756 7.194 17.432 -1.8773 0.6221 2.7157 33723POPC C21370970 9.562 7.108 17.399 -0.1941 0.3122 0.1324 33723POPC H13R70971 9.539 7.179 17.316 0.1546 -0.4090 -0.5847 33723POPC H13S70972 9.529 7.161 17.491 0.8903 -1.3606 1.5561 33723POPC C21470973 9.480 6.978 17.380 -0.1156 -1.0303 0.2474 33723POPC H14R70974 9.373 7.008 17.373 0.1201 -0.0523 0.5428 33723POPC H14S70975 9.486 6.921 17.475 0.5215 -2.4309 -0.6091 33723POPC C21570976 9.518 6.889 17.266 0.1991 0.2439 0.0705 33723POPC H15R70977 9.455 6.805 17.300 -1.3848 0.5909 -1.8286 33723POPC H15S70978 9.621 6.848 17.257 -0.2579 -0.7955 -0.6194 33723POPC C21670979 9.475 6.931 17.125 0.9662 -0.5396 0.1310 33723POPC H16R70980 9.537 7.018 17.096 -1.7962 1.6790 0.4707 33723POPC H16S70981 9.371 6.970 17.125 0.7231 -1.1009 1.7313 33723POPC C21770982 9.493 6.827 17.019 0.1423 -0.4532 0.3457 33723POPC H17R70983 9.595 6.784 17.028 0.3307 -0.0610 0.0890 33723POPC H17S70984 9.497 6.861 16.913 -1.2521 -0.0631 0.4037 33723POPC C21870985 9.391 6.713 17.023 0.9928 -0.0003 0.2001 33723POPC H18R70986 9.285 6.738 17.000 0.3279 -1.4486 1.4611 33723POPC H18S70987 9.387 6.674 17.127 -1.4920 -0.6586 -0.0811 33723POPC H18T70988 9.422 6.625 16.963 -0.3737 1.0229 -2.1184 33723POPC C3370989 9.417 6.850 17.825 0.2943 -0.1085 -0.6471 33723POPC H3X70990 9.376 6.779 17.750 -1.7875 2.3441 -2.0186 33723POPC H3Y70991 9.474 6.929 17.771 -3.0933 2.4842 -0.7844 33723POPC C3470992 9.308 6.940 17.897 0.4820 -0.2789 0.6067 33723POPC H4X70993 9.364 6.994 17.977 0.8380 -0.6987 0.6462 33723POPC H4Y70994 9.246 6.868 17.956 1.0739 0.2457 1.9133 33723POPC C3570995 9.226 7.026 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33723POPC H10Y71012 9.226 7.299 17.380 0.8754 1.0816 -0.5588 33723POPC C31171013 9.355 7.455 17.342 -0.4366 0.6656 -0.2770 33723POPC H11X71014 9.435 7.390 17.385 1.1715 2.4089 -0.4954 33723POPC H11Y71015 9.376 7.559 17.377 -0.3600 -0.1568 2.3488 33723POPC C31271016 9.369 7.445 17.185 0.4050 1.0025 0.1009 33723POPC H12X71017 9.279 7.488 17.135 0.1537 -0.0105 -0.3526 33723POPC H12Y71018 9.365 7.335 17.168 1.4126 0.6346 1.9947 33723POPC C31371019 9.505 7.486 17.124 1.0105 0.2453 0.1019 33723POPC H13X71020 9.521 7.593 17.148 1.6859 1.1509 -3.6324 33723POPC H13Y71021 9.514 7.479 17.013 0.3593 0.4345 0.0284 33723POPC C31471022 9.628 7.400 17.175 -0.0580 0.0573 0.0794 33723POPC H14X71023 9.602 7.293 17.160 0.1753 -0.0339 0.3241 33723POPC H14Y71024 9.644 7.419 17.284 1.3820 0.7192 -0.2350 33723POPC C31571025 9.765 7.430 17.104 0.0737 -0.6882 0.7184 33723POPC H15X71026 9.847 7.375 17.155 0.6134 -1.4664 -0.8985 33723POPC H15Y71027 9.786 7.538 17.112 0.7341 -0.7706 0.1846 33723POPC C31671028 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9.798 5.287 17.872 0.4613 0.1807 0.4087 33726POPC H7R71357 9.766 5.277 17.978 -0.2016 -0.1601 0.1885 33726POPC H7S71358 9.810 5.179 17.847 -1.9779 0.1995 -1.1462 33726POPC C2871359 9.674 5.337 17.791 0.5958 -0.0058 0.2798 33726POPC H8R71360 9.701 5.339 17.683 -1.5348 -0.1555 -0.3016 33726POPC H8S71361 9.653 5.439 17.828 0.1976 -0.7688 2.3053 33726POPC C2971362 9.553 5.248 17.816 0.1839 -1.0157 -0.7492 33726POPC H9171363 9.573 5.141 17.832 0.8666 -0.8684 -0.5595 33726POPC C21071364 9.435 5.295 17.786 -0.6249 0.4076 0.1641 33726POPC H10171365 9.345 5.237 17.810 0.3425 0.0464 3.4582 33726POPC C21171366 9.405 5.449 17.762 -0.9064 0.4449 0.6366 33726POPC H11R71367 9.485 5.514 17.718 -1.8288 1.3456 0.2466 33726POPC H11S71368 9.398 5.498 17.861 -3.7015 1.6750 -0.0733 33726POPC C21271369 9.269 5.457 17.695 0.5176 -0.1386 -0.0031 33726POPC H12R71370 9.230 5.559 17.713 0.2291 -0.4670 1.3127 33726POPC H12S71371 9.191 5.399 17.751 -1.7894 2.2529 -0.5310 33726POPC C21371372 9.267 5.411 17.545 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33727POPC C1371438 2.141 6.298 18.892 0.8437 -0.2526 0.0469 33727POPC H13A71439 2.147 6.396 18.847 0.8756 -0.4803 -0.4515 33727POPC H13B71440 2.233 6.254 18.926 1.4568 2.1691 1.8024 33727POPC H13C71441 2.094 6.239 18.815 1.1842 1.6826 -1.7346 33727POPC C1471442 1.913 6.364 18.968 0.0308 0.4525 -0.5509 33727POPC H14A71443 1.869 6.304 18.890 -2.1726 2.7088 -1.1815 33727POPC H14B71444 1.845 6.368 19.052 1.0484 -0.9186 0.3847 33727POPC H14C71445 1.926 6.467 18.937 0.7626 0.0805 -1.5374 33727POPC C1571446 2.101 6.388 19.118 0.3224 0.2779 -0.0451 33727POPC H15A71447 2.079 6.493 19.101 -0.5438 0.0556 -0.3502 33727POPC H15B71448 2.207 6.376 19.137 0.2723 -1.0845 -0.5409 33727POPC H15C71449 2.049 6.368 19.210 1.5393 -0.3095 0.5405 33727POPC C1171450 1.915 6.143 19.173 0.0349 -0.3833 0.0083 33727POPC H11A71451 1.937 6.214 19.255 -1.1922 -1.1844 1.0774 33727POPC H11B71452 1.930 6.045 19.224 -1.1164 -0.0930 0.9391 33727POPC P71453 1.734 6.051 19.008 0.5420 -0.4017 -0.0930 33727POPC O1371454 1.724 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33730POPC C1571848 8.176 2.869 19.272 -0.2622 0.9464 -0.2333 33730POPC H15A71849 8.174 2.763 19.296 -1.6309 0.5816 -1.7759 33730POPC H15B71850 8.091 2.921 19.313 0.4605 1.4091 0.7252 33730POPC H15C71851 8.266 2.910 19.317 1.4295 1.4687 -3.6975 33730POPC C1171852 8.064 2.813 18.900 -0.0182 -0.0617 -0.0964 33730POPC H11A71853 7.975 2.751 18.875 -0.1523 -0.3904 1.1291 33730POPC H11B71854 8.141 2.744 18.860 -2.3974 -2.6252 -0.6235 33730POPC P71855 7.962 3.050 18.851 0.1556 -0.2730 0.2493 33730POPC O1371856 8.021 3.178 18.809 -0.2122 0.1219 0.2533 33730POPC O1471857 7.896 3.049 18.986 0.6127 0.0277 0.2931 33730POPC O1271858 8.075 2.941 18.839 0.2412 -0.1296 0.8117 33730POPC O1171859 7.855 2.998 18.750 0.5078 -0.6027 0.7319 33730POPC C171860 7.895 2.948 18.622 0.4071 -0.3362 0.5505 33730POPC HA71861 7.821 2.874 18.586 0.6983 0.1210 -1.0874 33730POPC HB71862 7.997 2.904 18.615 0.8825 0.9397 -1.5153 33730POPC C271863 7.902 3.057 18.512 0.9013 -0.1315 -0.8974 33730POPC HS71864 7.984 3.127 18.538 -1.3541 2.3557 0.0920 33730POPC O2171865 7.776 3.122 18.516 -0.4950 -0.7412 0.5923 33730POPC C2171866 7.765 3.244 18.477 0.3620 0.2597 0.1982 33730POPC O2271867 7.855 3.324 18.470 0.0152 -0.2934 0.0393 33730POPC C2271868 7.610 3.275 18.458 -0.7748 -0.0047 -0.8167 33730POPC H2R71869 7.602 3.383 18.434 -0.6175 0.1546 -0.1700 33730POPC H2S71870 7.557 3.253 18.554 -0.4827 -0.7896 -0.8294 33730POPC C371871 7.929 2.993 18.373 -0.0691 -0.0867 -0.4793 33730POPC HX71872 7.836 2.936 18.353 -0.0824 -0.5180 0.7401 33730POPC HY71873 8.003 2.910 18.380 -3.5522 -3.3493 1.3573 33730POPC O3171874 7.969 3.093 18.271 -0.3359 -0.0349 0.5659 33730POPC C3171875 8.094 3.132 18.263 0.2981 0.2275 0.1238 33730POPC O3271876 8.189 3.076 18.317 0.5829 -0.0843 0.3861 33730POPC C3271877 8.106 3.257 18.181 -0.1586 -0.7041 -0.2197 33730POPC H2X71878 8.156 3.234 18.085 2.0483 -1.8383 1.1094 33730POPC H2Y71879 8.161 3.340 18.229 1.0729 -1.0434 -1.0082 33730POPC C2371880 7.549 3.181 18.351 0.0335 0.2341 0.6403 33730POPC H3R71881 7.444 3.215 18.337 0.4722 0.6089 -2.5392 33730POPC H3S71882 7.549 3.081 18.397 -0.1546 -0.4137 -0.7093 33730POPC C2471883 7.605 3.190 18.206 -0.0614 -0.1115 -0.1169 33730POPC H4R71884 7.707 3.148 18.212 -1.0672 -2.5298 1.7333 33730POPC H4S71885 7.614 3.292 18.162 1.0816 0.5522 1.5413 33730POPC C2571886 7.529 3.098 18.106 0.5472 0.0405 0.6704 33730POPC H5R71887 7.426 3.138 18.114 0.7637 0.9115 -0.6303 33730POPC H5S71888 7.538 2.996 18.150 0.9244 -0.3946 -0.3966 33730POPC C2671889 7.580 3.096 17.958 0.4097 0.0300 0.3161 33730POPC H6R71890 7.632 3.193 17.945 1.5424 -0.6038 -0.0871 33730POPC H6S71891 7.504 3.073 17.880 -0.8963 -1.1603 1.8918 33730POPC C2771892 7.694 3.003 17.926 0.3399 0.4378 0.0930 33730POPC H7R71893 7.659 2.902 17.957 1.1782 0.5893 1.6668 33730POPC H7S71894 7.779 3.025 17.994 1.5841 -0.5884 -1.0978 33730POPC C2871895 7.734 2.992 17.779 0.4211 -0.0832 -0.0982 33730POPC H8R71896 7.782 3.092 17.765 3.8732 -1.8704 -2.5802 33730POPC H8S71897 7.642 2.986 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2.0820 -0.4551 0.8417 33730POPC C21571914 8.443 2.944 18.008 0.5797 -0.1644 -0.1307 33730POPC H15R71915 8.413 2.844 18.048 -0.4222 0.9270 2.0102 33730POPC H15S71916 8.482 3.010 18.088 0.2622 -1.5946 1.2737 33730POPC C21671917 8.549 2.915 17.909 0.1209 -0.2114 0.3877 33730POPC H16R71918 8.585 3.011 17.867 0.4584 -1.5756 -2.7077 33730POPC H16S71919 8.519 2.853 17.821 5.4260 -1.4226 -0.9257 33730POPC C21771920 8.675 2.844 17.966 -0.3581 0.2177 0.4183 33730POPC H17R71921 8.647 2.750 18.018 0.3341 -0.7107 -0.8181 33730POPC H17S71922 8.711 2.918 18.040 -0.6067 -1.0423 1.8586 33730POPC C21871923 8.778 2.802 17.859 0.7150 -0.5227 -0.0924 33730POPC H18R71924 8.738 2.719 17.797 -0.7148 -0.5705 0.8590 33730POPC H18S71925 8.871 2.772 17.912 2.3209 2.8648 -0.7005 33730POPC H18T71926 8.803 2.882 17.785 -0.3324 -0.5813 -0.5327 33730POPC C3371927 7.969 3.309 18.133 0.8286 0.8679 -0.1745 33730POPC H3X71928 7.887 3.314 18.208 -1.1522 1.4675 -2.2802 33730POPC H3Y71929 7.940 3.231 18.060 2.5612 0.0111 -0.0049 33730POPC C3471930 7.977 3.441 18.059 -0.0480 -0.2074 -0.0913 33730POPC H4X71931 8.062 3.444 17.988 -0.8941 -0.5711 -1.1461 33730POPC H4Y71932 7.994 3.519 18.137 0.4823 0.7725 -1.1483 33730POPC C3571933 7.848 3.468 17.980 0.1170 0.0193 0.7089 33730POPC H5X71934 7.865 3.576 17.958 1.3167 -0.5556 -1.4310 33730POPC H5Y71935 7.758 3.463 18.044 -0.1643 -0.1140 0.3050 33730POPC C3671936 7.803 3.400 17.855 -0.1227 -0.4227 -0.6684 33730POPC H6X71937 7.777 3.294 17.874 -1.0210 -0.3744 -1.5467 33730POPC H6Y71938 7.893 3.396 17.790 0.2560 -0.6970 -0.1337 33730POPC C3771939 7.703 3.478 17.776 1.1920 0.5762 -0.8146 33730POPC H7X71940 7.745 3.579 17.758 -1.1961 1.8597 0.3294 33730POPC H7Y71941 7.613 3.488 17.841 1.6096 1.4327 -0.3560 33730POPC C3871942 7.655 3.399 17.655 -0.2089 0.2395 -0.4807 33730POPC H8X71943 7.581 3.457 17.597 -1.8658 -1.1347 0.1924 33730POPC H8Y71944 7.613 3.302 17.690 -0.1579 0.2322 -0.4375 33730POPC C3971945 7.776 3.369 17.565 1.5884 0.8163 -1.2784 33730POPC H9X71946 7.847 3.292 17.604 -0.2880 -0.2944 0.0972 33730POPC H9Y71947 7.832 3.465 17.558 -1.6011 2.7767 -1.5268 33730POPC C31071948 7.736 3.316 17.420 -0.1908 0.1437 0.1651 33730POPC H10X71949 7.668 3.228 17.434 -1.8247 1.2778 -0.3006 33730POPC H10Y71950 7.827 3.279 17.369 0.0250 0.3239 0.4140 33730POPC C31171951 7.673 3.420 17.328 0.3758 0.2051 0.1085 33730POPC H11X71952 7.588 3.466 17.383 0.9191 1.5784 -0.1588 33730POPC H11Y71953 7.628 3.380 17.235 -0.0427 5.5787 -2.4059 33730POPC C31271954 7.778 3.532 17.285 -0.4099 0.5690 -0.7170 33730POPC H12X71955 7.872 3.481 17.256 -1.0149 -0.9901 -0.0442 33730POPC H12Y71956 7.806 3.585 17.379 -0.5172 -0.9731 0.2106 33730POPC C31371957 7.726 3.618 17.169 -0.0346 0.5187 0.4943 33730POPC H13X71958 7.621 3.647 17.190 -0.0525 0.4342 0.5196 33730POPC H13Y71959 7.721 3.550 17.081 -0.2563 2.2269 -0.8704 33730POPC C31471960 7.812 3.735 17.143 0.3072 0.8138 -0.0295 33730POPC H14X71961 7.767 3.789 17.057 0.5790 2.2595 0.6901 33730POPC H14Y71962 7.917 3.711 17.118 0.5040 1.3829 0.2190 33730POPC C31571963 7.825 3.838 17.260 -0.3447 0.6929 0.2514 33730POPC H15X71964 7.906 3.911 17.237 -0.3373 0.4371 -0.5907 33730POPC H15Y71965 7.856 3.804 17.361 1.1332 0.4427 -0.2622 33730POPC C31671966 7.700 3.929 17.273 1.4982 0.0860 0.7847 33730POPC H16X71967 7.612 3.861 17.271 1.9693 -0.5720 1.4608 33730POPC H16Y71968 7.691 3.996 17.185 -0.8881 -0.5352 0.5007 33730POPC H16Z71969 7.699 3.989 17.367 -1.6819 0.5482 0.5496 33731POPC N71970 6.032 10.090 18.345 0.1940 -0.2272 0.1135 33731POPC C1271971 6.179 10.138 18.340 0.1940 0.5551 -0.1764 33731POPC H12A71972 6.202 10.182 18.436 -1.9951 -1.6320 1.4548 33731POPC H12B71973 6.192 10.215 18.265 -1.4268 0.2292 -0.8264 33731POPC C1371974 5.996 10.058 18.487 0.0047 -0.5377 -0.3816 33731POPC H13A71975 6.072 9.995 18.533 0.3589 0.1324 -0.0321 33731POPC H13B71976 5.987 10.142 18.555 -0.3733 1.0780 -2.3443 33731POPC H13C71977 5.903 10.004 18.493 -0.0778 -0.3771 -0.1974 33731POPC C1471978 5.944 10.207 18.311 0.1839 -0.7165 0.1581 33731POPC H14A71979 5.977 10.293 18.367 0.1317 -0.1240 -0.6954 33731POPC H14B71980 5.948 10.241 18.208 0.5772 -1.3379 -0.0452 33731POPC H14C71981 5.842 10.184 18.339 -0.4867 -0.5536 -1.9544 33731POPC C1571982 6.011 9.976 18.254 0.2794 0.1062 0.6194 33731POPC H15A71983 6.089 9.901 18.266 0.6497 0.2824 -0.5151 33731POPC H15B71984 6.016 10.011 18.152 -0.0862 0.6343 0.7789 33731POPC H15C71985 5.910 9.941 18.268 -0.7932 1.6236 -2.3868 33731POPC C1171986 6.291 10.025 18.309 1.0827 -1.0898 0.1010 33731POPC H11A71987 6.393 10.067 18.298 0.8570 -0.5997 -0.1772 33731POPC H11B71988 6.283 9.977 18.210 2.6117 0.2674 -0.7239 33731POPC P71989 6.329 9.946 18.555 0.2770 -0.0551 0.3411 33731POPC O1371990 6.225 9.892 18.640 -0.0167 0.3158 -0.1173 33731POPC O1471991 6.374 10.085 18.574 -0.3397 0.4085 -0.6949 33731POPC O1271992 6.280 9.918 18.405 0.8763 0.1245 -0.1736 33731POPC O1171993 6.456 9.846 18.564 0.0387 0.5653 -0.6189 33731POPC C171994 6.537 9.825 18.452 -0.7771 -1.2063 0.5058 33731POPC HA71995 6.488 9.798 18.355 1.5630 -2.6859 -0.3365 33731POPC HB71996 6.588 9.727 18.466 0.8375 -0.6371 -1.0711 33731POPC C271997 6.659 9.917 18.438 -0.3224 -0.3061 -0.2658 33731POPC HS71998 6.710 9.921 18.537 -1.0760 -3.4092 0.3385 33731POPC O2171999 6.614 10.043 18.385 -0.1222 0.3316 -0.7091 33731POPC C2172000 6.702 10.143 18.403 -0.5201 -0.1382 -0.1894 33731POPC O2272001 6.804 10.132 18.470 0.7463 0.3497 -0.4483 33731POPC C2272002 6.671 10.256 18.303 -0.5024 -1.1357 -0.3197 33731POPC H2R72003 6.736 10.341 18.330 -1.9591 -0.5823 1.6883 33731POPC H2S72004 6.571 10.296 18.330 -0.3278 -0.2706 -0.9353 33731POPC C372005 6.773 9.855 18.343 -0.3592 0.4179 -0.0482 33731POPC HX72006 6.818 9.771 18.401 0.6418 0.2149 -1.0972 33731POPC HY72007 6.849 9.936 18.340 -0.7148 0.7608 0.0639 33731POPC O3172008 6.741 9.815 18.208 0.2071 -0.1601 0.2003 33731POPC C3172009 6.688 9.695 18.196 0.0668 -0.2714 -0.0237 33731POPC O3272010 6.692 9.598 18.274 0.4233 0.2860 -0.0317 33731POPC C3272011 6.640 9.679 18.050 0.4407 -0.2496 0.9056 33731POPC H2X72012 6.699 9.596 18.006 -1.0298 -0.0447 -1.6745 33731POPC H2Y72013 6.669 9.774 18.001 0.1180 -0.0459 1.1039 33731POPC C2372014 6.673 10.214 18.162 -0.2730 0.3286 0.4743 33731POPC H3R72015 6.639 10.303 18.105 -3.2075 -0.7578 0.3264 33731POPC H3S72016 6.579 10.156 18.148 -0.7993 1.5461 -1.3851 33731POPC C2472017 6.795 10.138 18.108 -0.2830 -0.2696 0.6251 33731POPC H4R72018 6.796 10.036 18.152 0.1622 0.0804 1.4490 33731POPC H4S72019 6.889 10.193 18.130 -0.1526 0.3555 -1.3093 33731POPC C2572020 6.796 10.122 17.956 0.0319 -0.2441 0.0285 33731POPC H5R72021 6.738 10.207 17.913 -1.3720 0.1203 2.4834 33731POPC H5S72022 6.744 10.031 17.918 -0.5614 1.1060 -2.7330 33731POPC C2672023 6.938 10.119 17.898 -0.7879 -0.1087 -0.0668 33731POPC H6R72024 7.013 10.078 17.969 1.9436 0.7321 -2.2873 33731POPC H6S72025 6.966 10.226 17.886 -2.1975 0.2609 -0.3149 33731POPC C2772026 6.951 10.042 17.766 -0.0371 0.4679 -0.0625 33731POPC H7R72027 7.041 10.085 17.717 1.1038 0.3380 1.8061 33731POPC H7S72028 6.864 10.052 17.698 0.8355 0.2201 -1.2486 33731POPC C2872029 6.964 9.890 17.784 -0.1794 0.2552 0.4904 33731POPC H8R72030 6.877 9.849 17.840 0.1743 -0.5783 0.4451 33731POPC H8S72031 7.046 9.877 17.858 -0.2358 -0.0084 0.5106 33731POPC C2972032 6.990 9.823 17.652 -0.7167 -0.1425 0.0923 33731POPC H9172033 7.069 9.868 17.589 -0.2935 1.1865 1.5299 33731POPC C21072034 6.953 9.700 17.615 0.3499 1.0059 -0.1424 33731POPC H10172035 6.981 9.659 17.516 -1.1462 -1.9526 0.5655 33731POPC C21172036 6.840 9.628 17.683 0.3707 0.4078 -0.1361 33731POPC H11R72037 6.846 9.652 17.791 -1.9212 -1.5608 0.4916 33731POPC H11S72038 6.855 9.518 17.678 3.2403 0.6689 0.6024 33731POPC C21272039 6.699 9.655 17.633 0.1329 0.0686 0.1811 33731POPC H12R72040 6.686 9.765 17.625 -0.7959 0.1682 2.5954 33731POPC H12S72041 6.625 9.623 17.709 -0.4852 0.3776 -0.2907 33731POPC C21372042 6.666 9.585 17.491 0.1430 0.2963 -0.1196 33731POPC H13R72043 6.684 9.476 17.504 0.9569 0.3912 -0.3785 33731POPC H13S72044 6.741 9.615 17.415 0.7139 0.6837 0.5777 33731POPC C21472045 6.529 9.613 17.447 -0.7155 0.2905 0.4712 33731POPC H14R72046 6.511 9.717 17.411 -2.6318 0.5858 2.1523 33731POPC H14S72047 6.464 9.621 17.536 -0.4446 -0.0732 0.7078 33731POPC C21572048 6.477 9.528 17.339 -0.7307 -0.4326 0.1390 33731POPC H15R72049 6.372 9.561 17.323 -0.0863 0.9474 -1.6419 33731POPC H15S72050 6.482 9.419 17.360 -1.5472 0.0450 3.2755 33731POPC C21672051 6.560 9.549 17.211 0.3524 -0.1916 0.3965 33731POPC H16R72052 6.663 9.509 17.217 -0.9306 -3.7446 1.2315 33731POPC H16S72053 6.563 9.658 17.190 -0.1553 0.0594 1.5719 33731POPC C21772054 6.490 9.499 17.081 0.3572 0.3216 -0.4391 33731POPC H17R72055 6.388 9.534 17.053 0.6697 0.8349 -0.9635 33731POPC H17S72056 6.490 9.388 17.089 -1.9775 0.2921 -0.0501 33731POPC C21872057 6.570 9.533 16.954 0.0647 -0.0963 -0.4804 33731POPC H18R72058 6.680 9.529 16.968 0.2347 -2.1365 -1.8817 33731POPC H18S72059 6.555 9.640 16.930 0.9763 0.0430 -0.4576 33731POPC H18T72060 6.535 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0.1810 0.4413 33731POPC H8X72077 6.558 10.036 17.701 0.2957 0.2520 1.4539 33731POPC H8Y72078 6.573 10.186 17.795 0.5898 0.8631 -0.5962 33731POPC C3972079 6.510 10.223 17.590 0.8294 -0.4342 -1.1257 33731POPC H9X72080 6.469 10.324 17.609 0.5514 -0.7300 -0.0622 33731POPC H9Y72081 6.424 10.167 17.546 0.4005 -2.1310 1.6702 33731POPC C31072082 6.635 10.222 17.497 -0.0925 -0.1664 0.1070 33731POPC H10X72083 6.629 10.252 17.390 0.6117 -2.5926 -0.6738 33731POPC H10Y72084 6.665 10.115 17.497 -0.9508 -0.4897 2.7430 33731POPC C31172085 6.750 10.297 17.564 0.0966 0.0908 0.2817 33731POPC H11X72086 6.760 10.251 17.664 1.4090 -0.1603 0.0428 33731POPC H11Y72087 6.736 10.405 17.583 -0.3702 -0.1895 1.6448 33731POPC C31272088 6.882 10.267 17.492 0.4335 -0.1177 -0.2459 33731POPC H12X72089 6.884 10.164 17.449 -2.7213 -1.1152 1.6258 33731POPC H12Y72090 6.961 10.270 17.569 -1.3204 0.2091 1.6388 33731POPC C31372091 6.913 10.360 17.369 0.6915 -0.1050 0.5328 33731POPC H13X72092 6.919 10.463 17.409 -0.3133 -0.6510 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33742POPC H7R73501 2.140 7.383 17.811 -0.5467 -0.6530 1.5574 33742POPC H7S73502 2.240 7.542 17.862 0.0203 1.4495 3.4314 33742POPC C2873503 2.039 7.569 17.783 0.5453 0.1042 0.1507 33742POPC H8R73504 1.942 7.530 17.821 1.1974 -1.7096 0.0716 33742POPC H8S73505 2.042 7.534 17.677 -0.8012 0.5457 -0.0465 33742POPC C2973506 2.053 7.718 17.794 -0.5032 -0.1090 -0.4809 33742POPC H9173507 2.046 7.768 17.892 2.1132 -2.0060 0.8206 33742POPC C21073508 2.083 7.802 17.693 -0.2026 -0.9437 -0.3095 33742POPC H10173509 2.090 7.909 17.716 -1.2110 -1.0667 0.6405 33742POPC C21173510 2.100 7.760 17.544 -0.4684 0.1391 -0.3599 33742POPC H11R73511 2.161 7.668 17.553 -2.6887 -1.2450 1.6239 33742POPC H11S73512 2.157 7.828 17.476 -0.4823 -1.7929 -2.4062 33742POPC C21273513 1.972 7.707 17.470 -0.2208 0.4581 -0.6575 33742POPC H12R73514 1.892 7.777 17.503 0.6720 0.1795 2.3778 33742POPC H12S73515 1.948 7.609 17.517 0.7177 1.2441 1.5857 33742POPC C21373516 1.979 7.692 17.316 -0.0722 0.0383 -0.1906 33742POPC H13R73517 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2.032 7.382 17.311 1.0603 0.0890 -2.0656 33742POPC H13Y73567 1.870 7.349 17.250 0.8343 0.3557 -0.5741 33742POPC C31473568 2.019 7.265 17.125 -0.3406 -0.2515 -0.6232 33742POPC H14X73569 2.124 7.229 17.127 0.3642 1.6620 1.0462 33742POPC H14Y73570 2.010 7.356 17.061 -1.9830 -0.7287 -1.0961 33742POPC C31573571 1.930 7.157 17.053 0.3927 -0.2786 -1.0651 33742POPC H15X73572 1.827 7.197 17.060 0.7810 0.4570 1.3142 33742POPC H15Y73573 1.938 7.056 17.097 0.2206 0.1274 -0.0872 33742POPC C31673574 1.972 7.142 16.910 -0.4062 0.0541 -0.3874 33742POPC H16X73575 2.078 7.176 16.905 0.3029 -1.8793 0.2857 33742POPC H16Y73576 1.909 7.200 16.840 1.7759 1.8653 -0.9369 33742POPC H16Z73577 1.975 7.033 16.887 0.0084 -0.1901 0.7132 33743POPC N73578 3.185 3.396 19.091 -0.2921 -0.2360 0.4282 33743POPC C1273579 3.222 3.369 18.943 -0.4978 0.0115 -1.3942 33743POPC H12A73580 3.137 3.318 18.899 -1.4177 -0.7800 1.1056 33743POPC H12B73581 3.311 3.310 18.930 -0.4662 0.3893 -3.1327 33743POPC C1373582 3.185 3.275 19.178 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33743POPC C3773681 3.397 3.562 17.790 0.0736 -0.4857 0.1062 33743POPC H7X73682 3.384 3.480 17.863 -0.6458 1.2521 2.0250 33743POPC H7Y73683 3.436 3.519 17.695 3.3427 -1.1371 1.6095 33743POPC C3873684 3.253 3.605 17.758 -0.1670 -0.5684 -0.8137 33743POPC H8X73685 3.221 3.672 17.840 0.3691 -0.1613 -0.9351 33743POPC H8Y73686 3.197 3.509 17.759 -2.7574 0.7348 -3.7628 33743POPC C3973687 3.219 3.667 17.623 0.0603 -0.1699 0.2282 33743POPC H9X73688 3.209 3.590 17.543 1.0124 -1.1341 0.9904 33743POPC H9Y73689 3.307 3.729 17.596 1.3234 -0.7531 2.6947 33743POPC C31073690 3.080 3.730 17.616 -0.4547 0.7958 -0.3756 33743POPC H10X73691 3.055 3.798 17.700 -0.5116 -1.2030 1.3210 33743POPC H10Y73692 3.015 3.641 17.626 0.7419 0.0331 1.1539 33743POPC C31173693 3.056 3.796 17.481 -0.1993 -0.5541 -0.0886 33743POPC H11X73694 3.055 3.720 17.400 -2.1492 0.6982 -1.3405 33743POPC H11Y73695 3.142 3.865 17.466 -2.6872 3.3348 1.7143 33743POPC C31273696 2.926 3.880 17.496 -0.7151 0.1780 0.2977 33743POPC H12X73697 2.952 3.941 17.586 1.0722 -1.9345 1.3061 33743POPC H12Y73698 2.838 3.815 17.517 -0.3937 0.1215 1.5585 33743POPC C31373699 2.902 3.968 17.373 0.0129 0.1883 -0.7793 33743POPC H13X73700 2.935 3.903 17.289 0.3879 -2.3677 1.2176 33743POPC H13Y73701 2.964 4.057 17.395 -1.0151 0.2014 2.7123 33743POPC C31473702 2.753 4.009 17.351 0.4202 0.2840 -0.3542 33743POPC H14X73703 2.718 4.060 17.443 1.0149 0.7829 -0.4023 33743POPC H14Y73704 2.704 3.909 17.353 -0.8272 0.8041 -2.1247 33743POPC C31573705 2.718 4.084 17.224 -0.8549 0.9721 -0.7148 33743POPC H15X73706 2.607 4.088 17.222 -1.0116 -1.5383 0.1401 33743POPC H15Y73707 2.747 4.013 17.143 -1.1257 -0.8911 0.7645 33743POPC C31673708 2.774 4.223 17.216 0.1084 1.0812 0.3139 33743POPC H16X73709 2.884 4.234 17.232 -0.0798 2.1964 0.9387 33743POPC H16Y73710 2.735 4.281 17.303 -1.5350 -2.2036 1.9883 33743POPC H16Z73711 2.751 4.269 17.118 -0.6326 2.9690 1.3308 33744POPC N73712 9.298 5.051 19.100 0.1091 -0.2895 -0.0869 33744POPC C1273713 9.346 5.077 18.955 -0.5319 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33744POPC H11B73730 9.315 4.879 18.861 0.0939 -0.3778 -0.3134 33744POPC P73731 9.506 4.738 18.965 0.4376 0.4453 0.1462 33744POPC O1373732 9.397 4.712 19.062 0.5119 0.5503 -0.2428 33744POPC O1473733 9.639 4.680 18.992 0.3660 -0.2106 -0.0631 33744POPC O1273734 9.514 4.894 18.933 -0.5676 0.0298 0.0861 33744POPC O1173735 9.464 4.673 18.831 0.2286 -0.4322 0.3741 33744POPC C173736 9.553 4.609 18.745 0.2960 0.2404 0.1625 33744POPC HA73737 9.493 4.552 18.671 -1.8146 1.4459 0.8636 33744POPC HB73738 9.617 4.534 18.796 -1.4985 -0.2825 1.7867 33744POPC C273739 9.621 4.718 18.653 0.3348 0.6341 0.2963 33744POPC HS73740 9.670 4.797 18.714 0.1824 -0.0607 1.3513 33744POPC O2173741 9.527 4.769 18.559 -0.0715 -0.6364 -1.0164 33744POPC C2173742 9.535 4.899 18.532 -0.3430 0.9601 0.0790 33744POPC O2273743 9.626 4.974 18.573 0.6175 -0.4396 0.3007 33744POPC C2273744 9.414 4.949 18.443 -0.4161 0.5803 -0.9100 33744POPC H2R73745 9.388 5.043 18.496 0.8067 -0.1099 1.0114 33744POPC H2S73746 9.324 4.885 18.454 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8.460 17.880 0.5799 -0.3743 -0.0083 33802POPC C3981593 1.505 8.264 17.834 -0.4068 -0.3952 -0.0730 33802POPC H9X81594 1.414 8.204 17.855 0.3482 -0.6137 3.0387 33802POPC H9Y81595 1.585 8.194 17.868 -0.7692 -1.0721 -0.5896 33802POPC C31081596 1.525 8.260 17.682 -0.8778 -0.3377 -0.2010 33802POPC H10X81597 1.629 8.290 17.662 -1.2786 0.7101 -0.7619 33802POPC H10Y81598 1.460 8.339 17.639 -0.1622 0.0209 -0.6337 33802POPC C31181599 1.506 8.121 17.615 0.2735 -0.2182 0.8160 33802POPC H11X81600 1.402 8.084 17.629 -0.2549 0.8013 -0.2093 33802POPC H11Y81601 1.577 8.056 17.670 -0.1837 1.2018 3.2919 33802POPC C31281602 1.558 8.132 17.468 0.7050 0.3350 -0.3139 33802POPC H12X81603 1.660 8.178 17.470 1.3504 -1.0578 1.9703 33802POPC H12Y81604 1.484 8.192 17.411 0.7778 1.1032 0.3846 33802POPC C31381605 1.578 8.007 17.392 -0.2624 0.0243 -0.0125 33802POPC H13X81606 1.650 7.948 17.452 1.5320 1.5388 -0.5907 33802POPC H13Y81607 1.625 8.024 17.292 -1.8475 -1.0269 -0.9928 33802POPC C31481608 1.445 7.929 17.376 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2.3579 33805POPC H10Y82000 10.310 3.823 17.598 1.4209 1.4626 2.0248 33805POPC C31182001 10.231 3.978 17.464 -0.1068 0.5157 0.9462 33805POPC H11X82002 10.157 3.912 17.414 0.1196 0.5102 0.6132 33805POPC H11Y82003 10.325 3.983 17.404 -0.7309 1.2395 -0.0048 33805POPC C31282004 10.195 4.131 17.463 -0.3297 -0.1698 -0.0844 33805POPC H12X82005 10.284 4.186 17.500 -0.2443 -0.1383 -0.3330 33805POPC H12Y82006 10.111 4.149 17.533 -0.5291 -0.3857 -0.2671 33805POPC C31382007 10.151 4.181 17.324 0.2271 0.7113 0.4402 33805POPC H13X82008 10.139 4.291 17.329 0.6238 0.8223 -0.7415 33805POPC H13Y82009 10.054 4.131 17.305 -0.3771 0.6272 3.2764 33805POPC C31482010 10.256 4.160 17.214 0.0459 -0.3068 -0.0576 33805POPC H14X82011 10.266 4.051 17.194 0.2970 -0.1508 -0.8102 33805POPC H14Y82012 10.354 4.209 17.232 -1.0957 1.6886 1.1367 33805POPC C31582013 10.216 4.219 17.081 0.2897 0.4294 -0.0569 33805POPC H15X82014 10.201 4.329 17.083 -1.5777 0.2435 -0.9487 33805POPC H15Y82015 10.119 4.170 17.058 -0.6058 2.2163 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16.390 0.6015 0.8288 0.2341 33931POPC H11X98886 5.016 10.824 16.373 0.5818 0.3156 -4.3921 33931POPC H11Y98887 5.110 10.681 16.408 1.1346 0.7405 -2.6209 33931POPC C31298888 4.912 10.701 16.512 0.1617 0.2625 0.1326 33931POPC H12X98889 4.871 10.598 16.519 2.4870 -0.9210 -2.0339 33931POPC H12Y98890 4.826 10.772 16.509 -0.8637 -0.8705 1.4213 33931POPC C31398891 4.990 10.720 16.640 0.3285 0.3074 0.0891 33931POPC H13X98892 5.029 10.824 16.631 0.8278 0.2707 1.4956 33931POPC H13Y98893 5.079 10.653 16.646 0.1911 0.2048 1.1181 33931POPC C31498894 4.903 10.697 16.760 0.2529 0.4129 -0.1706 33931POPC H14X98895 4.810 10.754 16.744 -0.0338 -0.3151 -1.1428 33931POPC H14Y98896 4.952 10.735 16.852 0.0593 0.1700 0.0344 33931POPC C31598897 4.855 10.553 16.792 0.3182 -0.1903 -1.4989 33931POPC H15X98898 4.801 10.515 16.702 -1.5669 -1.0787 -0.0617 33931POPC H15Y98899 4.793 10.557 16.884 0.6163 -1.1062 -1.2514 33931POPC C31698900 4.964 10.449 16.825 0.1210 -0.5294 -0.3031 33931POPC H16X98901 4.920 10.347 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2.223 15.144 0.0131 0.2843 -0.8538 33932POPC O2298935 8.486 2.146 15.062 0.2052 -0.3106 0.2743 33932POPC C2298936 8.323 2.194 15.241 0.2390 0.4786 -0.7545 33932POPC H2R98937 8.237 2.187 15.171 -0.7728 3.7846 -0.0200 33932POPC H2S98938 8.306 2.283 15.305 1.6051 0.2393 -0.0111 33932POPC C398939 8.584 2.565 15.132 0.0470 0.0477 -0.6851 33932POPC HX98940 8.493 2.628 15.119 0.3002 0.9657 1.5275 33932POPC HY98941 8.670 2.602 15.072 2.2845 1.2002 2.8858 33932POPC O3198942 8.640 2.571 15.270 0.0640 0.7250 0.4070 33932POPC C3198943 8.545 2.604 15.363 -0.2595 0.4178 0.6244 33932POPC O3298944 8.436 2.647 15.339 0.1778 -0.3441 -0.1461 33932POPC C3298945 8.605 2.569 15.498 -0.7100 -0.5592 -0.5270 33932POPC H2X98946 8.685 2.643 15.521 -1.3063 0.6128 -2.0494 33932POPC H2Y98947 8.658 2.474 15.474 0.3648 0.6942 -3.6037 33932POPC C2398948 8.341 2.075 15.339 -0.3310 -0.2279 0.4385 33932POPC H3R98949 8.284 2.098 15.431 0.2429 1.6716 0.3612 33932POPC H3S98950 8.444 2.068 15.380 -0.6037 -0.0040 1.1632 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33938POPC H14X99833 8.504 2.776 16.831 -0.6120 -0.3090 -0.0234 33938POPC H14Y99834 8.385 2.906 16.787 1.4102 1.3835 -3.8591 33938POPC C31599835 8.522 2.962 16.950 -0.5422 -0.4107 0.0967 33938POPC H15X99836 8.495 3.069 16.941 -0.1062 -0.2645 0.5181 33938POPC H15Y99837 8.633 2.962 16.959 -0.5853 1.0213 0.8839 33938POPC C31699838 8.464 2.905 17.077 0.0886 0.3850 -0.3875 33938POPC H16X99839 8.354 2.914 17.088 0.3784 1.1711 2.7780 33938POPC H16Y99840 8.497 2.973 17.158 -1.0906 0.3428 0.1472 33938POPC H16Z99841 8.501 2.803 17.101 -0.1911 0.7228 1.6499 33939POPC N99842 1.593 3.452 14.748 -0.1364 0.2656 0.1790 33939POPC C1299843 1.537 3.577 14.810 0.7160 0.1421 -0.0883 33939POPC H12A99844 1.432 3.558 14.829 0.4785 0.8616 -0.6097 33939POPC H12B99845 1.528 3.656 14.736 2.1477 1.4705 1.1051 33939POPC C1399846 1.629 3.355 14.863 0.1052 0.2082 0.0957 33939POPC H13A99847 1.723 3.380 14.910 -1.7463 2.6203 2.8502 33939POPC H13B99848 1.546 3.345 14.932 -0.5646 0.0619 -0.7064 33939POPC H13C99849 1.653 3.261 14.817 1.1794 0.5889 -0.1594 33939POPC C1499850 1.492 3.388 14.660 0.3158 0.2088 -0.1016 33939POPC H14A99851 1.517 3.283 14.656 0.8599 0.3310 -4.3603 33939POPC H14B99852 1.391 3.399 14.698 -0.0047 1.3535 -1.2176 33939POPC H14C99853 1.491 3.440 14.566 0.2027 1.7804 0.7287 33939POPC C1599854 1.722 3.483 14.675 0.1823 -0.5545 -1.1344 33939POPC H15A99855 1.703 3.546 14.589 -0.7504 -0.6706 -1.0270 33939POPC H15B99856 1.766 3.389 14.646 -0.2475 -1.3758 0.7496 33939POPC H15C99857 1.786 3.539 14.742 0.5423 -1.2442 -0.8956 33939POPC C1199858 1.611 3.644 14.928 -0.2133 0.8523 0.4157 33939POPC H11A99859 1.608 3.579 15.018 2.3013 -0.4702 -0.3666 33939POPC H11B99860 1.549 3.736 14.941 -1.5455 0.3520 -1.8588 33939POPC P99861 1.801 3.818 14.872 -0.2096 -0.0570 -0.0788 33939POPC O1399862 1.732 3.876 14.759 -0.7151 -0.1877 -0.0118 33939POPC O1499863 1.950 3.800 14.853 -0.0389 -0.3715 -0.4350 33939POPC O1299864 1.746 3.679 14.903 0.1656 0.7556 0.4647 33939POPC O1199865 1.774 3.895 15.000 -0.3366 -0.0851 0.3204 33939POPC C199866 1.819 3.863 15.132 0.7068 0.3140 0.2661 33939POPC HA99867 1.838 3.959 15.184 -0.0778 -0.4159 1.9879 33939POPC HB99868 1.906 3.793 15.132 0.6987 0.1481 -2.8360 33939POPC C299869 1.705 3.795 15.220 -0.2224 -0.6596 -0.3270 33939POPC HS99870 1.683 3.697 15.173 -1.8954 -0.1130 -0.7472 33939POPC O2199871 1.590 3.888 15.213 -0.5984 -0.0498 -0.6171 33939POPC C2199872 1.474 3.832 15.259 0.2026 -0.5683 -0.2748 33939POPC O2299873 1.452 3.717 15.292 -0.0764 -0.0008 0.0163 33939POPC C2299874 1.371 3.949 15.259 -0.3228 0.2499 0.2025 33939POPC H2R99875 1.323 3.940 15.159 -0.2841 0.9351 0.1190 33939POPC H2S99876 1.414 4.051 15.262 -0.8038 0.4396 1.8872 33939POPC C399877 1.745 3.772 15.370 -0.7514 -0.5170 0.0428 33939POPC HX99878 1.669 3.701 15.410 -1.2281 0.9420 1.8757 33939POPC HY99879 1.746 3.872 15.417 -1.7192 0.6416 -2.2375 33939POPC O3199880 1.880 3.717 15.375 0.5514 0.5395 -0.0116 33939POPC C3199881 1.886 3.584 15.387 0.3531 -0.0816 0.5641 33939POPC O3299882 1.787 3.514 15.385 0.5292 0.0895 0.1429 33939POPC C3299883 2.031 3.539 15.412 0.1033 0.0452 -0.1163 33939POPC H2X99884 2.078 3.587 15.500 -1.0362 -0.6853 0.9224 33939POPC H2Y99885 2.089 3.576 15.325 -1.9012 -0.6910 -1.8381 33939POPC C2399886 1.259 3.918 15.364 -1.3712 0.2864 0.5007 33939POPC H3R99887 1.231 3.811 15.352 2.8071 -0.9821 0.8074 33939POPC H3S99888 1.183 3.998 15.348 0.8744 3.0758 2.8111 33939POPC C2499889 1.305 3.955 15.508 -0.5207 0.0068 -0.5500 33939POPC H4R99890 1.218 3.992 15.565 1.1438 2.9804 0.2237 33939POPC H4S99891 1.394 4.022 15.509 1.8504 -2.8768 1.5622 33939POPC C2599892 1.356 3.836 15.587 -0.4668 1.1051 -0.0920 33939POPC H5R99893 1.442 3.788 15.537 -0.3901 -0.2323 1.2571 33939POPC H5S99894 1.275 3.764 15.612 -0.5077 1.2607 0.2325 33939POPC C2699895 1.425 3.880 15.719 -0.0308 0.0865 -0.2980 33939POPC H6R99896 1.503 3.951 15.685 -0.2519 0.7918 0.6527 33939POPC H6S99897 1.479 3.796 15.768 1.3368 0.4443 -1.1337 33939POPC C2799898 1.325 3.947 15.815 -0.2478 -0.6403 -0.2387 33939POPC H7R99899 1.219 3.915 15.807 0.2255 -2.2789 -0.2052 33939POPC H7S99900 1.321 4.054 15.784 2.3689 -0.7494 -1.2003 33939POPC C2899901 1.367 3.963 15.965 0.3428 0.2316 -0.7742 33939POPC H8R99902 1.385 3.864 16.012 -2.4230 0.0104 -0.0488 33939POPC H8S99903 1.283 4.009 16.021 1.1405 0.4341 0.2896 33939POPC C2999904 1.482 4.058 15.969 0.3078 -0.3182 -0.1740 33939POPC H9199905 1.528 4.082 15.872 1.6172 -0.4259 0.3995 33939POPC C21099906 1.533 4.106 16.088 -0.2359 0.2944 -0.6438 33939POPC H10199907 1.614 4.180 16.088 -0.9530 1.0837 -0.4045 33939POPC C21199908 1.498 4.069 16.229 -0.1874 -0.7794 0.2716 33939POPC H11R99909 1.454 3.967 16.234 0.5320 -1.0561 1.0156 33939POPC H11S99910 1.423 4.146 16.259 -2.6328 -4.3072 4.4307 33939POPC C21299911 1.625 4.065 16.317 0.4951 0.0161 -0.0486 33939POPC H12R99912 1.600 4.085 16.424 0.4908 2.5697 -0.4542 33939POPC H12S99913 1.695 4.147 16.291 -0.6052 0.4217 -1.9096 33939POPC C21399914 1.693 3.926 16.311 -0.0869 0.3646 0.2675 33939POPC H13R99915 1.798 3.937 16.345 1.3135 -1.3198 -3.0470 33939POPC H13S99916 1.706 3.898 16.205 -0.8998 0.9010 0.0080 33939POPC C21499917 1.633 3.823 16.402 -0.7839 0.9041 -0.2758 33939POPC H14R99918 1.556 3.878 16.459 -0.6901 0.2147 0.5478 33939POPC H14S99919 1.710 3.788 16.474 -1.7817 0.7834 0.7580 33939POPC C21599920 1.564 3.711 16.323 -0.4721 -1.2263 0.1749 33939POPC H15R99921 1.638 3.655 16.261 -0.7705 -1.3361 -0.0813 33939POPC H15S99922 1.496 3.762 16.252 -2.2147 -1.9749 1.2443 33939POPC C21699923 1.483 3.619 16.413 -0.1967 -0.5200 -0.2827 33939POPC H16R99924 1.423 3.683 16.481 0.2599 -0.8697 0.4488 33939POPC H16S99925 1.552 3.550 16.465 -1.8254 -1.7604 0.3091 33939POPC C21799926 1.381 3.530 16.340 -0.1383 0.1056 0.0995 33939POPC H17R99927 1.278 3.565 16.359 0.2192 0.3890 1.6760 33939POPC H17S99928 1.383 3.431 16.388 0.9735 -0.8149 -1.7123 33939POPC C21899929 1.400 3.502 16.191 -0.1537 0.2428 0.3685 33939POPC H18R99930 1.322 3.428 16.161 1.8805 -1.3493 -1.3587 33939POPC H18S99931 1.497 3.455 16.162 0.7535 2.4488 -0.3752 33939POPC H18T99932 1.389 3.597 16.135 -0.0588 0.1625 0.2156 33939POPC C3399933 2.044 3.381 15.417 0.9944 0.0548 0.2278 33939POPC H3X99934 1.977 3.336 15.341 1.1666 2.5308 -1.4956 33939POPC H3Y99935 2.003 3.348 15.515 -1.2625 1.4214 -0.1979 33939POPC C3499936 2.187 3.331 15.382 -0.2395 -0.3490 -0.7480 33939POPC H4X99937 2.219 3.376 15.286 0.3676 -0.0290 -0.4003 33939POPC H4Y99938 2.179 3.221 15.369 -0.9495 -0.1802 -1.8390 33939POPC C3599939 2.279 3.369 15.497 0.6632 -0.1763 0.1287 33939POPC H5X99940 2.275 3.475 15.530 -1.0131 0.1240 -0.9116 33939POPC H5Y99941 2.383 3.347 15.466 1.2843 -0.1007 2.0431 33939POPC C3699942 2.247 3.284 15.619 -0.8998 -0.5004 0.0747 33939POPC H6X99943 2.246 3.174 15.602 3.0624 -0.4627 -1.5257 33939POPC H6Y99944 2.153 3.301 15.676 0.4284 -3.2135 3.4860 33939POPC C3799945 2.359 3.311 15.727 0.2343 -0.1591 0.2694 33939POPC H7X99946 2.460 3.274 15.701 0.2811 0.0845 0.0997 33939POPC H7Y99947 2.323 3.243 15.807 1.8780 1.2498 2.3425 33939POPC C3899948 2.363 3.457 15.770 0.0194 0.1327 -0.0032 33939POPC H8X99949 2.258 3.494 15.772 0.0792 0.3085 -0.0844 33939POPC H8Y99950 2.413 3.510 15.687 -0.4148 0.4374 -0.0757 33939POPC C3999951 2.431 3.484 15.905 0.6566 0.3290 -0.3642 33939POPC H9X99952 2.428 3.596 15.903 -0.3819 0.3130 -2.1926 33939POPC H9Y99953 2.527 3.429 15.898 -0.5862 -2.2913 1.6903 33939POPC C31099954 2.357 3.441 16.032 0.0765 0.7589 -0.0244 33939POPC H10X99955 2.345 3.331 16.044 0.5823 0.0029 -4.4451 33939POPC H10Y99956 2.259 3.493 16.031 0.3232 1.2736 -1.6633 33939POPC C31199957 2.440 3.487 16.158 -0.2400 -0.4486 -0.3184 33939POPC H11X99958 2.462 3.595 16.149 -1.2405 -0.2026 0.0616 33939POPC H11Y99959 2.538 3.434 16.150 -0.5586 -1.1420 0.2251 33939POPC C31299960 2.377 3.460 16.290 -0.2961 0.6098 -0.5600 33939POPC H12X99961 2.355 3.351 16.290 -0.7530 0.6063 2.5317 33939POPC H12Y99962 2.277 3.501 16.317 -0.3730 1.7805 -2.4620 33939POPC C31399963 2.470 3.488 16.401 -0.8848 0.5513 -0.4626 33939POPC H13X99964 2.575 3.461 16.373 0.7473 1.2945 4.1007 33939POPC H13Y99965 2.449 3.427 16.491 2.3831 0.3046 0.2559 33939POPC C31499966 2.460 3.627 16.455 -0.3267 -1.1145 -0.7016 33939POPC H14X99967 2.352 3.652 16.451 -0.9445 -2.9205 1.8806 33939POPC H14Y99968 2.517 3.700 16.394 -1.1834 0.5042 0.3589 33939POPC C31599969 2.503 3.640 16.597 -0.2409 0.2892 -0.6632 33939POPC H15X99970 2.529 3.745 16.621 -0.8350 0.4251 -0.6189 33939POPC H15Y99971 2.598 3.582 16.598 -0.4758 -0.1864 -2.1610 33939POPC C31699972 2.400 3.593 16.699 0.2199 0.3672 0.4809 33939POPC H16X99973 2.359 3.490 16.700 -3.2070 1.5951 0.6509 33939POPC H16Y99974 2.308 3.655 16.693 0.3511 0.4546 -1.1253 33939POPC H16Z99975 2.451 3.586 16.798 2.4451 -3.2084 -0.7349 33940POPC N99976 7.370 11.453 15.078 -0.3143 0.0506 -0.2624 33940POPC C1299977 7.357 11.370 15.205 0.2563 -0.3611 0.7688 33940POPC H12A99978 7.373 11.439 15.287 -0.4818 -0.6159 1.1351 33940POPC H12B99979 7.426 11.287 15.201 -1.9323 -2.2653 0.3142 33940POPC C1399980 7.356 11.362 14.960 -0.1793 -0.0945 0.3544 33940POPC H13A99981 7.426 11.280 14.967 0.0391 0.2096 2.1461 33940POPC H13B99982 7.257 11.321 14.949 -0.7542 0.5298 2.8094 33940POPC H13C99983 7.375 11.418 14.870 -1.1225 0.7065 0.6403 33940POPC C1499984 7.269 11.561 15.073 -0.2468 0.6641 -0.0954 33940POPC H14A99985 7.288 11.615 14.981 1.2536 0.1196 -0.1377 33940POPC H14B99986 7.167 11.526 15.073 0.0772 -0.3061 -0.0683 33940POPC H14C99987 7.284 11.634 15.152 -1.1169 -0.1430 0.8308 33940POPC C1599988 7.514 11.501 15.075 -0.0987 0.0631 -0.4530 33940POPC H15A99989 7.533 11.562 15.162 3.0403 -1.6644 0.2081 33940POPC H15B99990 7.534 11.554 14.983 -0.9427 0.7430 -0.2563 33940POPC H15C99991 7.574 11.413 15.089 0.1385 0.4837 1.4239 33940POPC C1199992 7.228 11.291 15.230 -0.0678 0.0892 0.0277 33940POPC H11A99993 7.147 11.368 15.224 0.3771 0.7335 1.6995 33940POPC H11B99994 7.231 11.254 15.335 2.0002 0.1702 0.0372 33940POPC P99995 7.291 11.052 15.147 0.2648 0.5317 0.0345 33940POPC O1399996 7.434 11.090 15.142 0.5873 -0.4119 -0.1885 33940POPC O1499997 7.247 10.956 15.050 -0.0146 0.0763 -0.1843 33940POPC O1299998 7.209 11.189 15.130 -0.0923 -0.0896 0.1044 33940POPC O1199999 7.252 11.002 15.291 -0.1764 0.2807 -0.0568 33940POPC C1 0 7.322 11.024 15.409 -0.0170 0.3358 -0.3511 33940POPC HA 1 7.251 11.052 15.490 -2.5675 -0.9761 -1.9913 33940POPC HB 2 7.381 11.117 15.396 -0.8207 0.9940 0.5421 33940POPC C2 3 7.410 10.903 15.447 0.1740 -0.8577 0.7921 33940POPC HS 4 7.466 10.870 15.357 -0.7465 0.4076 -0.2830 33940POPC O21 5 7.320 10.795 15.477 -0.3432 0.4963 -0.5365 33940POPC C21 6 7.360 10.668 15.476 -1.1580 0.2709 -0.3224 33940POPC O22 7 7.474 10.640 15.443 0.0397 0.1811 0.0322 33940POPC C22 8 7.248 10.566 15.486 -0.2970 -0.1819 -0.1222 33940POPC H2R 9 7.208 10.549 15.385 -0.0014 0.3091 -0.3303 33940POPC H2S 10 7.165 10.591 15.556 1.6382 -1.0117 2.6927 33940POPC C3 11 7.506 10.932 15.561 0.1160 0.6115 -0.5495 33940POPC HX 12 7.566 11.022 15.537 0.2619 0.6156 -0.1861 33940POPC HY 13 7.582 10.850 15.563 0.4781 0.9065 -1.7317 33940POPC O31 14 7.441 10.943 15.690 -0.6941 0.2410 0.1846 33940POPC C31 15 7.413 11.056 15.737 -0.5927 -1.2834 0.2988 33940POPC O32 16 7.421 11.164 15.683 -0.4121 0.2178 -0.1898 33940POPC C32 17 7.365 11.035 15.881 0.1670 0.1769 -0.2922 33940POPC H2X 18 7.404 10.936 15.911 -0.1066 0.2180 0.2089 33940POPC H2Y 19 7.254 11.024 15.875 -0.2082 3.3387 -1.2227 33940POPC C23 20 7.314 10.432 15.529 0.8887 -0.4413 0.2858 33940POPC H3R 21 7.405 10.420 15.467 0.4785 0.8523 -0.5950 33940POPC H3S 22 7.239 10.355 15.500 -0.9139 0.3069 2.5633 33940POPC C24 23 7.339 10.421 15.680 0.1147 -0.2749 0.1724 33940POPC H4R 24 7.255 10.447 15.748 2.3523 -0.2081 3.0762 33940POPC H4S 25 7.415 10.495 15.713 -0.4053 0.5028 -0.3393 33940POPC C25 26 7.386 10.277 15.703 0.3611 -1.1049 -0.2420 33940POPC H5R 27 7.459 10.250 15.624 0.3171 -0.9403 -0.3397 33940POPC H5S 28 7.303 10.203 15.697 -0.1843 -0.8900 2.8189 33940POPC C26 29 7.456 10.251 15.833 -0.8182 -0.0622 -0.0483 33940POPC H6R 30 7.544 10.320 15.841 -0.6857 -0.3151 0.8256 33940POPC H6S 31 7.494 10.148 15.814 -0.2976 0.2346 -0.6425 33940POPC C27 32 7.368 10.273 15.959 0.2095 0.3126 0.1518 33940POPC H7R 33 7.296 10.189 15.970 1.2220 -0.8798 -1.7446 33940POPC H7S 34 7.318 10.372 15.959 -1.3004 -0.4125 1.0008 33940POPC C28 35 7.466 10.280 16.075 -0.0586 0.4165 0.0495 33940POPC H8R 36 7.527 10.374 16.072 -0.4627 0.6703 -0.4618 33940POPC H8S 37 7.531 10.191 16.084 0.6518 0.9802 0.6850 33940POPC C29 38 7.395 10.272 16.203 1.0125 0.4629 -0.2996 33940POPC H91 39 7.313 10.198 16.204 1.6605 -0.2800 -0.7850 33940POPC C210 40 7.407 10.350 16.317 0.2058 0.6238 0.0127 33940POPC H101 41 7.334 10.335 16.398 0.3236 -2.8702 -0.3800 33940POPC C211 42 7.502 10.466 16.339 -0.2683 -0.0232 0.4885 33940POPC H11R 43 7.559 10.495 16.248 -0.8017 2.2261 0.8253 33940POPC H11S 44 7.570 10.440 16.423 1.3278 1.8671 -0.1635 33940POPC C212 45 7.428 10.601 16.368 -0.7806 -0.1718 0.0249 33940POPC H12R 46 7.373 10.646 16.283 -0.4658 4.8446 2.1392 33940POPC H12S 47 7.503 10.681 16.388 -1.6397 0.5582 0.3816 33940POPC C213 48 7.344 10.598 16.494 0.7532 -0.2474 0.0292 33940POPC H13R 49 7.410 10.564 16.576 3.1356 -1.9569 -2.4058 33940POPC H13S 50 7.262 10.523 16.479 0.2905 0.5160 -1.5231 33940POPC C214 51 7.286 10.736 16.533 0.1377 -0.3265 0.0645 33940POPC H14R 52 7.304 10.805 16.448 0.7987 -1.4143 -0.7005 33940POPC H14S 53 7.361 10.765 16.609 0.6277 0.3316 -0.6578 33940POPC C215 54 7.135 10.727 16.589 -0.1744 -0.3080 0.4121 33940POPC H15R 55 7.137 10.796 16.677 -0.3355 1.8649 -1.1934 33940POPC H15S 56 7.108 10.627 16.629 0.3855 -0.5999 0.0645 33940POPC C216 57 7.032 10.767 16.486 0.0395 0.0696 0.0118 33940POPC H16R 58 7.039 10.710 16.391 -0.6174 -1.1366 0.6624 33940POPC H16S 59 7.051 10.873 16.458 -0.2662 0.0029 -0.4657 33940POPC C217 60 6.893 10.743 16.536 -0.0139 -0.8360 0.5544 33940POPC H17R 61 6.878 10.774 16.642 3.2731 -0.6234 1.0580 33940POPC H17S 62 6.883 10.633 16.545 -2.1149 -0.8147 -0.7118 33940POPC C218 63 6.774 10.795 16.449 -0.3697 0.0669 0.0114 33940POPC H18R 64 6.779 10.758 16.344 -1.4560 1.6188 -0.6184 33940POPC H18S 65 6.777 10.906 16.440 -0.2350 0.1879 1.3680 33940POPC H18T 66 6.687 10.770 16.513 -0.2687 -0.5590 -0.0912 33940POPC C33 67 7.393 11.148 15.972 -0.5222 0.2282 0.2670 33940POPC H3X 68 7.346 11.239 15.929 -1.1849 0.1183 0.7471 33940POPC H3Y 69 7.503 11.160 15.960 -0.3882 1.1983 2.1965 33940POPC C34 70 7.358 11.119 16.117 0.2496 0.5311 0.4029 33940POPC H4X 71 7.387 11.203 16.183 1.0805 0.4700 0.1253 33940POPC H4Y 72 7.412 11.030 16.157 0.0309 -0.0306 -0.5249 33940POPC C35 73 7.206 11.090 16.137 0.4931 0.8048 0.4021 33940POPC H5X 74 7.189 10.991 16.090 -0.9901 1.5437 -0.7046 33940POPC H5Y 75 7.138 11.152 16.076 -0.7479 -1.6236 -0.8211 33940POPC C36 76 7.166 11.076 16.282 -0.1943 0.1009 0.0828 33940POPC H6X 77 7.228 10.993 16.324 1.3176 0.0030 -2.1534 33940POPC H6Y 78 7.058 11.051 16.284 -0.6245 1.8594 -0.0453 33940POPC C37 79 7.174 11.206 16.363 0.2839 -0.2304 -0.0479 33940POPC H7X 80 7.105 11.282 16.320 0.2544 -0.0368 0.3331 33940POPC H7Y 81 7.278 11.243 16.378 0.6282 -1.2060 0.0666 33940POPC C38 82 7.123 11.189 16.504 0.0646 -0.3034 0.2815 33940POPC H8X 83 7.026 11.135 16.510 -1.1200 1.8006 1.0874 33940POPC H8Y 84 7.107 11.292 16.542 -1.6518 -0.0951 -0.8898 33940POPC C39 85 7.220 11.127 16.596 0.2995 0.0544 -0.3896 33940POPC H9X 86 7.321 11.171 16.600 0.0921 0.6240 -1.2334 33940POPC H9Y 87 7.248 11.028 16.554 -1.5529 -0.7481 0.1490 33940POPC C310 88 7.154 11.104 16.728 -0.1840 -0.6092 -0.8531 33940POPC H10X 89 7.209 11.047 16.806 -0.3826 -1.9239 -1.6435 33940POPC H10Y 90 7.057 11.050 16.720 -0.8563 0.5498 -0.7647 33940POPC C311 91 7.100 11.238 16.792 0.1944 0.3078 -0.1550 33940POPC H11X 92 7.024 11.285 16.727 -0.8213 0.2454 0.9461 33940POPC H11Y 93 7.186 11.307 16.803 -0.1469 0.6441 0.5011 33940POPC C312 94 7.043 11.205 16.927 -0.5111 -0.3255 -0.3567 33940POPC H12X 95 7.126 11.161 16.988 -0.6559 -0.2497 -0.1000 33940POPC H12Y 96 6.966 11.125 16.923 -2.3942 1.4021 -0.2701 33940POPC C313 97 6.970 11.324 17.006 -0.1741 -0.9946 0.4114 33940POPC H13X 98 7.045 11.396 17.042 -0.8409 -0.5556 0.9429 33940POPC H13Y 99 6.921 11.265 17.086 -0.0227 -0.7384 0.6922 33940POPC C314 100 6.867 11.396 16.918 -0.1101 0.3010 0.1443 33940POPC H14X 101 6.815 11.316 16.862 1.2230 -0.0064 -0.6965 33940POPC H14Y 102 6.911 11.456 16.836 -0.0108 -0.7459 -0.5937 33940POPC C315 103 6.769 11.483 16.993 0.5631 -0.5776 -0.2003 33940POPC H15X 104 6.690 11.427 17.048 1.8439 -2.1730 0.1024 33940POPC H15Y 105 6.706 11.537 16.920 0.3680 0.5510 0.7764 33940POPC C316 106 6.830 11.583 17.091 -0.0502 -0.3532 -0.0611 33940POPC H16X 107 6.747 11.625 17.152 2.0597 0.9058 2.1209 33940POPC H16Y 108 6.878 11.665 17.034 0.4896 0.1672 1.1051 33940POPC H16Z 109 6.910 11.537 17.154 2.5531 3.1492 -0.5249 33941POPC N 110 10.244 8.073 14.681 -0.4801 0.0114 0.2684 33941POPC C12 111 10.337 8.101 14.799 0.1734 -0.3489 0.2738 33941POPC H12A 112 10.281 8.096 14.891 0.6490 -1.5237 0.5180 33941POPC H12B 113 10.375 8.203 14.796 -0.3189 -0.1662 -2.4347 33941POPC C13 114 10.170 7.943 14.692 -0.0931 -0.6486 -0.8820 33941POPC H13A 115 10.246 7.867 14.690 -0.0327 -0.5839 -1.0186 33941POPC H13B 116 10.115 7.927 14.784 1.6925 2.7598 1.0121 33941POPC H13C 117 10.107 7.925 14.606 -1.0853 -2.4435 0.1513 33941POPC C14 118 10.148 8.185 14.657 0.1566 -0.1520 -0.0821 33941POPC H14A 119 10.065 8.178 14.726 0.0433 1.9681 0.0620 33941POPC H14B 120 10.196 8.281 14.662 1.1701 -0.6853 3.5601 33941POPC H14C 121 10.103 8.181 14.559 -0.5010 0.4097 0.1897 33941POPC C15 122 10.338 8.066 14.563 -0.0970 0.5411 0.3565 33941POPC H15A 123 10.397 8.153 14.542 -0.3559 0.8087 0.7325 33941POPC H15B 124 10.285 8.050 14.470 -1.1801 -0.1058 1.0532 33941POPC H15C 125 10.396 7.975 14.573 1.4029 1.4002 -0.3930 33941POPC C11 126 10.465 8.007 14.829 0.0443 -0.1988 0.4409 33941POPC H11A 127 10.503 8.031 14.930 -0.2001 -2.1905 1.0364 33941POPC H11B 128 10.548 8.047 14.765 0.7459 -2.4085 -0.1032 33941POPC P 129 10.413 7.750 14.899 -0.4266 0.3175 -0.0939 33941POPC O13 130 10.536 7.676 14.940 -0.2881 0.4267 0.3593 33941POPC O14 131 10.310 7.666 14.830 0.0284 -0.3625 -0.0006 33941POPC O12 132 10.447 7.867 14.798 -0.2646 -0.2214 0.1082 33941POPC O11 133 10.347 7.824 15.020 -0.3687 -0.5286 -0.2906 33941POPC C1 134 10.381 7.786 15.158 0.0522 0.1795 -0.0777 33941POPC HA 135 10.478 7.840 15.166 -0.4324 1.2107 -0.9596 33941POPC HB 136 10.397 7.678 15.179 -2.8078 0.1434 2.5205 33941POPC C2 137 10.277 7.845 15.258 0.6466 0.5035 0.6199 33941POPC HS 138 10.243 7.943 15.216 -1.7075 -0.7822 -0.6885 33941POPC O21 139 10.350 7.865 15.384 -0.3199 0.2393 0.7869 33941POPC C21 140 10.278 7.931 15.474 -0.1191 -0.1936 -0.2919 33941POPC O22 141 10.185 8.010 15.452 -0.2846 0.2988 0.3506 33941POPC C22 142 10.329 7.910 15.612 -0.1451 0.3139 -0.5316 33941POPC H2R 143 10.264 7.955 15.690 0.9753 1.2437 -0.0926 33941POPC H2S 144 10.428 7.955 15.633 0.2907 -0.8652 0.0119 33941POPC C3 145 10.155 7.757 15.254 0.4120 -0.8120 0.5774 33941POPC HX 146 10.116 7.747 15.150 2.0887 1.5466 -0.3540 33941POPC HY 147 10.064 7.804 15.296 -0.1113 -0.9581 -0.3639 33941POPC O31 148 10.176 7.625 15.311 0.1286 0.1539 0.2643 33941POPC C31 149 10.123 7.601 15.431 -0.0845 0.1467 0.2105 33941POPC O32 150 10.066 7.678 15.507 0.3982 0.1196 -0.1607 33941POPC C32 151 10.158 7.457 15.466 0.0092 0.2842 -0.1933 33941POPC H2X 152 10.261 7.428 15.437 0.1274 0.3978 0.1020 33941POPC H2Y 153 10.086 7.400 15.404 -0.1223 -0.8869 0.9762 33941POPC C23 154 10.342 7.765 15.649 -0.0036 0.2432 -0.2695 33941POPC H3R 155 10.411 7.713 15.580 1.1027 0.7826 0.4053 33941POPC H3S 156 10.247 7.709 15.634 0.5912 -0.7925 -0.2769 33941POPC C24 157 10.399 7.732 15.795 0.7907 0.0898 0.2066 33941POPC H4R 158 10.478 7.803 15.825 0.0972 0.7309 0.5679 33941POPC H4S 159 10.450 7.633 15.793 -0.1153 -0.3751 -0.5578 33941POPC C25 160 10.292 7.746 15.901 1.3047 0.1286 0.3941 33941POPC H5R 161 10.206 7.683 15.869 2.3484 -1.0547 -0.1724 33941POPC H5S 162 10.262 7.853 15.897 2.2126 0.3889 0.2223 33941POPC C26 163 10.326 7.711 16.047 0.0955 0.2282 -0.1124 33941POPC H6R 164 10.404 7.779 16.088 0.3870 0.7029 -1.3950 33941POPC H6S 165 10.362 7.607 16.029 2.6754 1.0342 0.0727 33941POPC C27 166 10.212 7.713 16.146 0.1879 0.1263 -0.6856 33941POPC H7R 167 10.117 7.671 16.104 0.5932 -3.7726 1.7383 33941POPC H7S 168 10.198 7.818 16.177 1.7440 0.4290 -0.9565 33941POPC C28 169 10.225 7.638 16.277 0.1840 0.1066 0.2920 33941POPC H8R 170 10.265 7.537 16.257 -0.9929 -0.5158 0.9872 33941POPC H8S 171 10.126 7.633 16.326 1.0075 -1.1539 1.9334 33941POPC C29 172 10.323 7.710 16.367 0.3588 0.4075 0.0409 33941POPC H91 173 10.425 7.717 16.325 0.2264 1.3455 -0.1455 33941POPC C210 174 10.308 7.764 16.484 -0.0144 -0.5735 -0.2553 33941POPC H101 175 10.392 7.817 16.530 -0.2607 -0.7149 0.3729 33941POPC C211 176 10.185 7.770 16.568 -0.0022 0.3541 -0.4357 33941POPC H11R 177 10.100 7.712 16.526 1.2258 -0.7448 -1.4888 33941POPC H11S 178 10.139 7.871 16.567 -1.9222 -0.4799 -0.2651 33941POPC C212 179 10.214 7.740 16.717 0.3470 0.4736 0.7568 33941POPC H12R 180 10.127 7.777 16.775 -1.9682 -0.2792 -1.9627 33941POPC H12S 181 10.286 7.811 16.762 1.6472 -0.7484 0.6678 33941POPC C213 182 10.254 7.596 16.751 -0.7189 -0.3750 0.7376 33941POPC H13R 183 10.298 7.588 16.853 -0.8567 3.7810 1.2707 33941POPC H13S 184 10.336 7.562 16.684 0.2791 0.5914 1.4327 33941POPC C214 185 10.133 7.495 16.744 -0.0483 -0.5519 -0.2580 33941POPC H14R 186 10.101 7.502 16.638 -2.3833 1.0932 0.4886 33941POPC H14S 187 10.057 7.524 16.819 -1.2311 2.4425 -2.4650 33941POPC C215 188 10.178 7.353 16.784 0.4597 -0.1368 0.2168 33941POPC H15R 189 10.090 7.289 16.808 0.0879 0.3386 0.1418 33941POPC H15S 190 10.240 7.366 16.875 1.0515 -1.9362 0.0947 33941POPC C216 191 10.257 7.284 16.666 0.2030 0.2942 0.4517 33941POPC H16R 192 10.355 7.327 16.634 0.6262 -1.2011 -0.3675 33941POPC H16S 193 10.202 7.310 16.574 0.2102 -0.4205 0.2424 33941POPC C217 194 10.253 7.132 16.671 0.4925 -0.0012 0.4929 33941POPC H17R 195 10.307 7.091 16.583 -0.1112 -2.1686 1.0537 33941POPC H17S 196 10.148 7.096 16.662 -0.2201 2.3166 -1.3540 33941POPC C218 197 10.300 7.064 16.790 0.0270 0.1689 0.4307 33941POPC H18R 198 10.244 7.092 16.882 -1.9252 -0.6726 -0.4625 33941POPC H18S 199 10.397 7.110 16.821 -0.0178 -0.5849 1.7539 33941POPC H18T 200 10.301 6.954 16.778 -1.6023 0.2422 -0.6904 33941POPC C33 201 10.146 7.418 15.614 -0.1932 -0.0670 -0.2352 33941POPC H3X 202 10.215 7.483 15.672 -0.5937 -1.1024 1.4861 33941POPC H3Y 203 10.185 7.316 15.630 -1.1092 -0.3458 0.3162 33941POPC C34 204 10.003 7.421 15.671 0.6840 -0.2074 0.4005 33941POPC H4X 205 9.942 7.335 15.636 -1.0082 1.5141 -1.0749 33941POPC H4Y 206 9.958 7.516 15.637 1.7386 0.1822 0.0597 33941POPC C35 207 9.984 7.417 15.823 -0.3052 -0.4276 0.9331 33941POPC H5X 208 9.876 7.424 15.846 -0.0055 0.5001 2.1546 33941POPC H5Y 209 10.047 7.498 15.865 1.4371 -1.6265 0.7563 33941POPC C36 210 10.021 7.277 15.879 0.0214 -0.1527 -0.4422 33941POPC H6X 211 10.102 7.225 15.823 1.3974 0.8877 0.4988 33941POPC H6Y 212 9.934 7.214 15.853 0.2517 -1.1726 1.1686 33941POPC C37 213 10.058 7.283 16.031 0.5974 -0.1493 -0.2954 33941POPC H7X 214 10.133 7.363 16.048 1.2000 -1.0349 1.5768 33941POPC H7Y 215 10.100 7.185 16.061 -0.5926 -0.5293 0.1919 33941POPC C38 216 9.934 7.309 16.115 0.3371 -0.2382 0.0607 33941POPC H8X 217 9.869 7.221 16.098 -0.7480 0.6180 -0.3387 33941POPC H8Y 218 9.871 7.390 16.073 -3.9382 -2.5134 1.4693 33941POPC C39 219 9.959 7.323 16.265 -0.2265 0.2383 0.4999 33941POPC H9X 220 10.027 7.408 16.289 -1.8828 1.4230 1.2645 33941POPC H9Y 221 10.002 7.231 16.309 -0.6258 0.6967 1.9117 33941POPC C310 222 9.824 7.350 16.337 0.1661 -0.8839 -0.6889 33941POPC H10X 223 9.772 7.254 16.355 0.1270 -0.6598 0.4883 33941POPC H10Y 224 9.759 7.417 16.276 -0.9792 -0.8426 0.5349 33941POPC C311 225 9.849 7.425 16.468 0.2675 -0.7208 0.5419 33941POPC H11X 226 9.946 7.479 16.469 -0.4562 0.6083 0.7410 33941POPC H11Y 227 9.857 7.360 16.558 0.3670 -1.7817 -0.2088 33941POPC C312 228 9.735 7.529 16.499 0.4438 0.2169 0.3570 33941POPC H12X 229 9.644 7.472 16.526 0.5784 0.1217 0.6176 33941POPC H12Y 230 9.713 7.599 16.415 4.0836 -1.7227 -2.5642 33941POPC C313 231 9.769 7.609 16.622 0.1187 0.3190 -0.0778 33941POPC H13X 232 9.867 7.660 16.611 1.2937 -1.3838 1.8864 33941POPC H13Y 233 9.791 7.543 16.709 1.3651 -0.4749 -0.9734 33941POPC C314 234 9.667 7.716 16.656 0.0183 0.1352 -0.9230 33941POPC H14X 235 9.609 7.759 16.572 1.0712 -0.1358 -1.8056 33941POPC H14Y 236 9.721 7.796 16.712 2.1979 -1.5254 -0.5211 33941POPC C315 237 9.562 7.659 16.762 0.8553 0.3018 0.1209 33941POPC H15X 238 9.632 7.630 16.843 1.3855 -0.0871 -0.4649 33941POPC H15Y 239 9.505 7.570 16.727 -0.4110 1.6843 -1.5709 33941POPC C316 240 9.473 7.765 16.825 -0.4888 -0.3002 0.7483 33941POPC H16X 241 9.402 7.796 16.746 -0.3321 -0.9881 0.3319 33941POPC H16Y 242 9.529 7.860 16.842 -0.3500 -0.1892 -0.2816 33941POPC H16Z 243 9.424 7.719 16.913 2.0731 -2.4882 1.1534 33942POPC N 244 11.104 6.236 14.544 0.1107 0.3118 0.5921 33942POPC C12 245 11.065 6.197 14.687 1.2357 0.2036 -0.1017 33942POPC H12A 246 11.108 6.101 14.709 -2.9759 -1.8030 0.3561 33942POPC H12B 247 10.957 6.190 14.689 1.2720 -0.1660 1.5750 33942POPC C13 248 11.251 6.270 14.543 -0.2195 0.6063 0.3922 33942POPC H13A 249 11.276 6.340 14.622 -0.4630 -0.9756 1.9367 33942POPC H13B 250 11.310 6.184 14.570 1.0056 1.4261 0.4105 33942POPC H13C 251 11.284 6.309 14.448 -0.0150 0.1848 0.2869 33942POPC C14 252 11.074 6.126 14.450 0.4797 0.5517 -0.5326 33942POPC H14A 253 11.127 6.037 14.479 -0.1411 -0.9505 -3.5167 33942POPC H14B 254 10.967 6.109 14.439 0.2070 1.0312 1.0939 33942POPC H14C 255 11.106 6.156 14.351 1.4421 0.7394 -0.1691 33942POPC C15 256 11.021 6.355 14.503 0.4195 -0.7940 -0.2693 33942POPC H15A 257 11.048 6.395 14.406 -2.2662 1.2288 -0.2812 33942POPC H15B 258 11.024 6.426 14.584 -0.5785 -1.4252 0.3488 33942POPC H15C 259 10.914 6.337 14.502 -0.3558 2.1542 4.1313 33942POPC C11 260 11.106 6.300 14.805 0.2488 0.1730 -0.6582 33942POPC H11A 261 11.214 6.286 14.828 0.3757 0.7897 -0.8654 33942POPC H11B 262 11.058 6.259 14.896 2.2446 -0.1396 0.3137 33942POPC P 263 11.172 6.550 14.778 -0.0435 -0.0832 -0.3849 33942POPC O13 264 11.100 6.660 14.714 -0.3103 0.1801 0.1767 33942POPC O14 265 11.302 6.501 14.729 -0.6454 -0.4252 0.4919 33942POPC O12 266 11.060 6.434 14.791 0.4405 -0.0796 0.7958 33942POPC O11 267 11.186 6.591 14.930 -0.2388 -0.3662 0.0811 33942POPC C1 268 11.084 6.572 15.019 0.5810 -0.6289 0.0646 33942POPC HA 269 11.099 6.476 15.074 -0.9742 -0.0057 1.6939 33942POPC HB 270 10.984 6.579 14.971 0.5436 0.0765 0.2354 33942POPC C2 271 11.082 6.685 15.125 0.4164 0.4287 0.6398 33942POPC HS 272 11.081 6.772 15.056 -0.7750 -0.3461 -0.3502 33942POPC O21 273 11.195 6.668 15.208 0.0644 -0.1562 0.7941 33942POPC C21 274 11.256 6.777 15.245 -0.3499 -0.1142 0.1741 33942POPC O22 275 11.222 6.889 15.208 -0.2045 -0.3756 0.1907 33942POPC C22 276 11.369 6.748 15.344 -0.0969 0.1871 0.0294 33942POPC H2R 277 11.462 6.742 15.284 -0.7160 2.5111 -1.2941 33942POPC H2S 278 11.356 6.651 15.397 0.4892 -0.4611 -0.9828 33942POPC C3 279 10.951 6.686 15.210 -0.3433 -0.2145 -0.3366 33942POPC HX 280 10.867 6.696 15.138 -1.4141 -0.5555 0.8421 33942POPC HY 281 10.947 6.773 15.279 0.3997 -0.5013 0.0868 33942POPC O31 282 10.941 6.563 15.282 -0.5045 0.0190 0.2911 33942POPC C31 283 10.846 6.556 15.369 1.6654 0.2863 0.1959 33942POPC O32 284 10.742 6.621 15.359 -0.2823 -0.1348 0.7408 33942POPC C32 285 10.881 6.454 15.474 0.1143 -0.4186 -0.4831 33942POPC H2X 286 10.965 6.387 15.447 0.7168 -1.6967 3.8219 33942POPC H2Y 287 10.791 6.399 15.507 0.9540 -2.0488 -0.8024 33942POPC C23 288 11.391 6.869 15.435 -0.5030 0.3508 0.5896 33942POPC H3R 289 11.403 6.968 15.387 -2.2715 -1.9131 -5.4843 33942POPC H3S 290 11.482 6.846 15.494 -0.8384 1.6777 1.6731 33942POPC C24 291 11.284 6.879 15.542 0.4958 -0.3742 0.1330 33942POPC H4R 292 11.188 6.896 15.488 -1.2293 -3.2646 2.0617 33942POPC H4S 293 11.308 6.962 15.612 -2.5720 1.7586 -1.1147 33942POPC C25 294 11.240 6.757 15.624 0.1192 0.5942 -0.1614 33942POPC H5R 295 11.194 6.680 15.558 0.6400 -0.3930 0.5998 33942POPC H5S 296 11.161 6.792 15.693 -0.1402 -1.0906 0.4386 33942POPC C26 297 11.350 6.685 15.703 0.2449 0.1152 0.1892 33942POPC H6R 298 11.445 6.669 15.648 -0.9100 0.6700 -2.0642 33942POPC H6S 299 11.317 6.579 15.713 2.0552 -0.5841 -0.8843 33942POPC C27 300 11.365 6.750 15.843 -0.5754 -0.0754 0.0338 33942POPC H7R 301 11.273 6.728 15.902 0.5633 -2.7859 0.9747 33942POPC H7S 302 11.375 6.859 15.828 0.3596 -0.0720 0.6088 33942POPC C28 303 11.480 6.694 15.928 0.3589 0.3665 0.1141 33942POPC H8R 304 11.475 6.751 16.023 -2.2991 -0.0962 0.3059 33942POPC H8S 305 11.576 6.710 15.873 0.1039 -0.8977 -0.7501 33942POPC C29 306 11.475 6.541 15.959 -0.3225 -0.4176 0.5281 33942POPC H91 307 11.464 6.467 15.878 -0.9246 -1.4544 1.5182 33942POPC C210 308 11.499 6.483 16.079 0.0485 -0.3439 0.6214 33942POPC H101 309 11.489 6.374 16.093 -1.2618 -0.3599 -0.2728 33942POPC C211 310 11.525 6.570 16.199 -0.8820 -0.4167 -0.3775 33942POPC H11R 311 11.446 6.648 16.207 -0.8002 -0.1453 -1.8909 33942POPC H11S 312 11.625 6.619 16.198 -0.3969 -1.3841 -1.8095 33942POPC C212 313 11.504 6.485 16.333 -0.0407 0.4997 -0.0686 33942POPC H12R 314 11.401 6.447 16.318 1.0388 -2.4011 -0.7964 33942POPC H12S 315 11.516 6.534 16.432 -0.2452 -3.8244 2.3175 33942POPC C213 316 11.591 6.358 16.337 -0.7480 0.3480 0.5991 33942POPC H13R 317 11.698 6.377 16.319 -0.7463 -0.8152 -0.8029 33942POPC H13S 318 11.554 6.284 16.263 -0.5685 -0.5658 1.3991 33942POPC C214 319 11.597 6.319 16.479 -0.2063 -0.5339 -0.5336 33942POPC H14R 320 11.495 6.309 16.522 -0.1640 1.7777 0.2444 33942POPC H14S 321 11.646 6.399 16.539 -0.8795 0.0061 -0.6801 33942POPC C215 322 11.679 6.188 16.501 -0.3896 0.6689 0.5555 33942POPC H15R 323 11.784 6.206 16.469 0.2609 -0.2892 2.0634 33942POPC H15S 324 11.638 6.104 16.441 0.1664 0.5231 0.3749 33942POPC C216 325 11.684 6.144 16.652 -0.1836 0.2785 0.2230 33942POPC H16R 326 11.594 6.079 16.666 0.7456 -1.3450 -0.9834 33942POPC H16S 327 11.677 6.240 16.707 -3.2352 -1.0176 2.3754 33942POPC C217 328 11.815 6.072 16.685 0.0565 -0.3333 0.5173 33942POPC H17R 329 11.901 6.142 16.678 -2.1846 2.3524 -2.7674 33942POPC H17S 330 11.829 5.993 16.608 0.1047 -0.6551 0.8539 33942POPC C218 331 11.828 5.998 16.819 0.1486 0.5928 -0.8791 33942POPC H18R 332 11.733 5.943 16.836 0.1923 0.0777 -2.1754 33942POPC H18S 333 11.841 6.077 16.896 1.7162 1.8148 -2.3109 33942POPC H18T 334 11.920 5.936 16.824 0.3059 0.6730 -2.2878 33942POPC C33 335 10.930 6.528 15.601 -0.3737 0.2075 0.1316 33942POPC H3X 336 10.854 6.595 15.644 -1.0621 -1.9167 2.4865 33942POPC H3Y 337 11.027 6.582 15.595 0.0901 -0.7228 -1.7011 33942POPC C34 338 10.954 6.427 15.717 0.1035 -0.3743 0.2066 33942POPC H4X 339 11.030 6.358 15.674 -1.1975 0.1966 -3.3451 33942POPC H4Y 340 10.862 6.366 15.731 0.1289 -0.7043 -0.9817 33942POPC C35 341 10.995 6.497 15.846 -0.5523 0.7912 0.1235 33942POPC H5X 342 10.911 6.565 15.873 -2.7378 -1.2471 -1.2448 33942POPC H5Y 343 11.088 6.554 15.822 -0.4059 0.7115 0.4861 33942POPC C36 344 11.026 6.403 15.964 0.2406 0.0976 0.5053 33942POPC H6X 345 11.081 6.312 15.932 -0.8246 -0.3406 -0.1417 33942POPC H6Y 346 10.924 6.370 15.995 0.8359 -0.2931 2.1345 33942POPC C37 347 11.097 6.463 16.081 -0.1340 0.7742 -0.5200 33942POPC H7X 348 11.201 6.488 16.052 0.1991 -2.4400 -2.6249 33942POPC H7Y 349 11.113 6.398 16.169 -0.8086 -0.0705 -1.0052 33942POPC C38 350 11.028 6.592 16.132 -0.3615 -0.0411 0.0011 33942POPC H8X 351 10.998 6.668 16.057 -3.5094 1.1878 2.3165 33942POPC H8Y 352 11.104 6.648 16.192 -1.5644 1.1939 0.4172 33942POPC C39 353 10.915 6.567 16.229 -0.0518 -0.9036 -0.0553 33942POPC H9X 354 10.909 6.648 16.305 0.9530 -3.6653 3.1798 33942POPC H9Y 355 10.937 6.480 16.294 -1.9401 -0.5225 1.1454 33942POPC C310 356 10.772 6.554 16.168 -0.0584 -0.3098 -0.0162 33942POPC H10X 357 10.716 6.486 16.236 0.7521 -0.6940 0.2767 33942POPC H10Y 358 10.773 6.510 16.066 2.6365 -1.9275 0.6190 33942POPC C311 359 10.686 6.681 16.172 0.1970 -0.1223 -0.4757 33942POPC H11X 360 10.718 6.756 16.096 -0.4619 1.1208 0.4397 33942POPC H11Y 361 10.700 6.736 16.267 -2.4974 1.8314 -1.0462 33942POPC C312 362 10.535 6.666 16.136 -0.7484 0.2453 -0.1805 33942POPC H12X 363 10.511 6.586 16.209 0.7002 -0.2821 -0.2662 33942POPC H12Y 364 10.520 6.628 16.033 -1.9585 1.0313 -0.3236 33942POPC C313 365 10.458 6.794 16.145 -0.1577 0.1530 -0.1840 33942POPC H13X 366 10.478 6.851 16.051 -0.3220 0.6792 0.0969 33942POPC H13Y 367 10.502 6.870 16.212 0.4762 -0.5311 0.1890 33942POPC C314 368 10.312 6.766 16.174 1.4144 -0.4957 0.1017 33942POPC H14X 369 10.274 6.690 16.102 -0.3473 2.3222 -2.1552 33942POPC H14Y 370 10.253 6.858 16.158 -0.7750 -1.5895 1.4419 33942POPC C315 371 10.284 6.730 16.313 0.1511 0.7380 -0.1993 33942POPC H15X 372 10.336 6.801 16.381 2.7288 -0.1440 -1.1206 33942POPC H15Y 373 10.336 6.633 16.332 -2.2373 -0.6612 -0.3186 33942POPC C316 374 10.137 6.720 16.344 -1.1684 -0.0912 0.4469 33942POPC H16X 375 10.117 6.689 16.449 -1.3694 4.3522 1.8889 33942POPC H16Y 376 10.090 6.650 16.271 0.6695 -1.6468 0.6592 33942POPC H16Z 377 10.093 6.821 16.335 -1.1892 -0.2476 -1.6795 33943POPC N 378 1.454 6.712 14.333 -0.6334 -0.1300 -0.7370 33943POPC C12 379 1.397 6.816 14.434 -0.1215 -0.4623 1.2699 33943POPC H12A 380 1.325 6.871 14.375 0.5720 -0.0369 0.8094 33943POPC H12B 381 1.473 6.886 14.467 0.0021 -0.2858 0.6198 33943POPC C13 382 1.539 6.606 14.398 -0.0884 -0.2229 -0.1202 33943POPC H13A 383 1.479 6.551 14.469 0.2097 1.9928 1.9351 33943POPC H13B 384 1.582 6.541 14.323 -1.4876 0.1606 -1.2958 33943POPC H13C 385 1.608 6.656 14.464 1.2118 -2.0789 0.0197 33943POPC C14 386 1.336 6.637 14.264 -0.6719 -0.4673 0.2070 33943POPC H14A 387 1.300 6.546 14.311 -1.2428 -0.6039 -0.4855 33943POPC H14B 388 1.250 6.703 14.268 -2.1435 -2.3010 3.7126 33943POPC H14C 389 1.365 6.603 14.166 0.0555 -0.2369 0.3382 33943POPC C15 390 1.539 6.768 14.227 0.4205 0.7119 -0.1697 33943POPC H15A 391 1.497 6.858 14.183 -3.2525 -0.8514 -0.2792 33943POPC H15B 392 1.535 6.689 14.153 0.8468 -0.9367 1.4822 33943POPC H15C 393 1.641 6.783 14.256 -0.1811 -0.9235 3.3102 33943POPC C11 394 1.325 6.748 14.551 0.7198 -0.6111 -0.3735 33943POPC H11A 395 1.241 6.682 14.519 0.0150 0.8681 -1.7103 33943POPC H11B 396 1.268 6.829 14.602 1.2347 -0.6028 0.1952 33943POPC P 397 1.369 6.662 14.802 0.0206 0.1519 -0.1062 33943POPC O13 398 1.438 6.761 14.884 0.1483 -0.1309 0.1342 33943POPC O14 399 1.389 6.518 14.828 -0.4223 0.2562 0.2360 33943POPC O12 400 1.408 6.687 14.653 -0.1338 0.1415 -0.4947 33943POPC O11 401 1.217 6.684 14.797 0.1427 -0.4571 -0.6776 33943POPC C1 402 1.124 6.651 14.902 0.1968 0.1246 -0.3975 33943POPC HA 403 1.168 6.594 14.986 0.9355 0.5183 -0.5061 33943POPC HB 404 1.053 6.577 14.859 1.3337 -1.6831 0.7306 33943POPC C2 405 1.052 6.772 14.962 -0.7738 0.5571 0.0493 33943POPC HS 406 1.065 6.858 14.892 -0.9163 2.5293 2.3039 33943POPC O21 407 1.120 6.793 15.089 -0.0559 0.4952 0.4493 33943POPC C21 408 1.096 6.921 15.130 0.0055 -0.4627 0.0570 33943POPC O22 409 1.031 7.005 15.070 -0.1997 -1.1014 0.3507 33943POPC C22 410 1.155 6.948 15.259 0.2852 0.5122 -0.8825 33943POPC H2R 411 1.265 6.933 15.264 0.1942 0.1020 2.7628 33943POPC H2S 412 1.123 6.876 15.337 0.8948 -0.6340 -1.6675 33943POPC C3 413 0.901 6.763 14.979 0.5147 0.3918 -0.8515 33943POPC HX 414 0.872 6.722 14.880 0.0996 -0.8045 -0.2571 33943POPC HY 415 0.858 6.864 14.995 0.9649 0.1091 2.8759 33943POPC O31 416 0.858 6.665 15.073 0.2609 0.7429 -0.6073 33943POPC C31 417 0.833 6.718 15.196 0.7925 0.4961 -0.2351 33943POPC O32 418 0.867 6.828 15.233 -0.2689 0.0947 0.0372 33943POPC C32 419 0.742 6.622 15.286 0.1322 0.2917 -0.1711 33943POPC H2X 420 0.788 6.522 15.275 0.4162 0.4456 -0.4224 33943POPC H2Y 421 0.641 6.625 15.239 -0.4584 1.7118 1.1010 33943POPC C23 422 1.136 7.092 15.309 -0.4475 0.1641 0.2171 33943POPC H3R 423 1.028 7.116 15.309 -0.7637 -1.1720 0.7562 33943POPC H3S 424 1.195 7.153 15.237 3.9345 -2.2411 1.3417 33943POPC C24 425 1.190 7.116 15.452 -0.1857 0.1133 -0.0549 33943POPC H4R 426 1.299 7.095 15.457 -0.4345 -2.6158 -3.0283 33943POPC H4S 427 1.153 7.038 15.522 0.8630 0.3174 0.7526 33943POPC C25 428 1.149 7.257 15.510 0.3684 0.3881 1.0026 33943POPC H5R 429 1.048 7.259 15.558 -0.2561 -0.3172 -0.2345 33943POPC H5S 430 1.146 7.335 15.431 -0.4792 -0.5576 0.0621 33943POPC C26 431 1.252 7.303 15.616 0.2683 0.0596 -0.2117 33943POPC H6R 432 1.214 7.402 15.650 -2.6024 -0.6472 -1.0541 33943POPC H6S 433 1.346 7.324 15.561 -0.7964 -0.7046 -2.4758 33943POPC C27 434 1.259 7.209 15.729 -0.3069 0.1263 -0.4195 33943POPC H7R 435 1.300 7.110 15.697 0.3972 1.0894 -2.7128 33943POPC H7S 436 1.155 7.186 15.760 -0.2249 1.9960 1.4740 33943POPC C28 437 1.324 7.255 15.856 0.1241 -0.2361 0.0455 33943POPC H8R 438 1.268 7.196 15.932 1.7506 -1.5592 0.2967 33943POPC H8S 439 1.313 7.365 15.863 0.4451 -0.0290 -2.0767 33943POPC C29 440 1.466 7.216 15.883 -0.1214 -0.7670 -0.4340 33943POPC H91 441 1.532 7.214 15.794 0.3146 0.5875 -0.1625 33943POPC C210 442 1.518 7.163 16.003 -0.1225 0.3856 0.2217 33943POPC H101 443 1.623 7.130 16.007 -0.7699 -1.7920 0.6295 33943POPC C211 444 1.450 7.153 16.135 0.3312 0.3474 0.5210 33943POPC H11R 445 1.340 7.169 16.124 0.5854 5.3862 2.7858 33943POPC H11S 446 1.479 7.239 16.198 0.5423 -0.3361 1.3747 33943POPC C212 447 1.482 7.023 16.209 0.1337 0.7298 -0.2639 33943POPC H12R 448 1.458 7.046 16.315 -0.4849 1.5977 -0.5786 33943POPC H12S 449 1.589 6.997 16.195 0.0634 0.2715 0.0172 33943POPC C213 450 1.399 6.899 16.170 -0.2790 0.3890 0.1990 33943POPC H13R 451 1.366 6.838 16.257 -0.4703 0.5740 0.2556 33943POPC H13S 452 1.451 6.824 16.107 0.2531 1.5755 -0.8308 33943POPC C214 453 1.271 6.929 16.085 -0.1006 -0.6738 -0.2018 33943POPC H14R 454 1.295 6.965 15.982 0.9007 -1.3559 -0.2238 33943POPC H14S 455 1.208 7.002 16.140 -1.4742 -1.7495 -0.2934 33943POPC C215 456 1.180 6.809 16.067 0.9031 0.3203 -0.4823 33943POPC H15R 457 1.150 6.757 16.160 0.3019 -0.0201 -0.8559 33943POPC H15S 458 1.245 6.742 16.007 1.0847 -1.4457 1.5632 33943POPC C216 459 1.054 6.831 15.980 -0.1993 -0.0934 -0.0417 33943POPC H16R 460 1.005 6.732 15.965 0.4328 -0.4827 0.4278 33943POPC H16S 461 1.079 6.876 15.881 0.0874 -0.8979 -0.3383 33943POPC C217 462 0.949 6.920 16.045 0.3112 -0.6275 -0.4180 33943POPC H17R 463 0.861 6.907 15.979 1.3437 0.2922 -2.0497 33943POPC H17S 464 0.990 7.024 16.044 0.0303 -0.5162 -0.5028 33943POPC C218 465 0.900 6.885 16.188 -0.2526 -0.1500 0.1862 33943POPC H18R 466 0.877 6.777 16.205 -1.2630 0.2188 1.2052 33943POPC H18S 467 0.806 6.940 16.208 -0.9407 -0.8856 -0.8994 33943POPC H18T 468 0.974 6.912 16.266 1.1971 -0.2298 -1.1115 33943POPC C33 469 0.753 6.667 15.433 -0.0345 -0.4556 -0.0782 33943POPC H3X 470 0.854 6.701 15.462 -0.2698 1.3516 -1.2532 33943POPC H3Y 471 0.741 6.572 15.489 1.0756 -0.0504 0.8792 33943POPC C34 472 0.650 6.768 15.476 -0.4490 -0.1879 -0.4109 33943POPC H4X 473 0.559 6.737 15.421 -0.4330 -0.0109 -0.5354 33943POPC H4Y 474 0.681 6.860 15.423 1.5671 -0.1500 0.7441 33943POPC C35 475 0.629 6.775 15.632 -0.6013 -0.5107 -0.1535 33943POPC H5X 476 0.726 6.766 15.686 0.6026 -0.1186 -2.1185 33943POPC H5Y 477 0.575 6.681 15.652 -0.5815 -0.7048 -0.9721 33943POPC C36 478 0.536 6.880 15.689 0.8419 -0.1020 0.5133 33943POPC H6X 479 0.446 6.892 15.624 1.7483 0.9796 -0.5947 33943POPC H6Y 480 0.585 6.979 15.682 1.8829 -0.7183 -3.1254 33943POPC C37 481 0.495 6.845 15.830 -1.1622 -0.0467 0.2944 33943POPC H7X 482 0.593 6.847 15.883 0.0115 1.4323 -1.7859 33943POPC H7Y 483 0.460 6.739 15.828 3.2692 -1.7244 0.4092 33943POPC C38 484 0.408 6.934 15.908 0.1547 -0.2223 -0.5783 33943POPC H8X 485 0.333 6.981 15.841 -3.1314 -1.9236 1.6297 33943POPC H8Y 486 0.466 7.021 15.946 -0.6224 -0.6283 1.7126 33943POPC C39 487 0.324 6.875 16.019 0.1927 0.6323 0.2591 33943POPC H9X 488 0.266 6.793 15.972 1.0269 1.1582 -1.7763 33943POPC H9Y 489 0.243 6.949 16.037 0.0629 1.2381 -2.3989 33943POPC C310 490 0.406 6.832 16.137 -1.2386 0.1800 -0.1053 33943POPC H10X 491 0.477 6.904 16.182 -0.4877 -0.4673 -0.2290 33943POPC H10Y 492 0.471 6.746 16.110 -0.6045 0.9155 -0.9779 33943POPC C311 493 0.316 6.778 16.241 -0.2487 -0.1394 -0.3580 33943POPC H11X 494 0.253 6.698 16.197 1.7230 -3.7931 2.7304 33943POPC H11Y 495 0.267 6.864 16.290 0.3447 -0.4267 0.7877 33943POPC C312 496 0.389 6.694 16.352 -0.8900 0.2223 0.2127 33943POPC H12X 497 0.419 6.756 16.439 -0.4827 -1.8264 1.6071 33943POPC H12Y 498 0.484 6.656 16.308 -0.6139 -0.8319 1.6500 33943POPC C313 499 0.317 6.576 16.397 0.1426 1.3045 -0.2637 33943POPC H13X 500 0.252 6.526 16.322 1.5914 -0.2558 -0.5421 33943POPC H13Y 501 0.247 6.610 16.477 2.1159 0.5894 1.8943 33943POPC C314 502 0.407 6.475 16.464 -0.6825 0.4519 0.4414 33943POPC H14X 503 0.503 6.476 16.408 -0.9488 -0.3693 -0.0325 33943POPC H14Y 504 0.368 6.372 16.474 -0.4441 0.4735 1.8210 33943POPC C315 505 0.432 6.510 16.613 -0.3203 0.3017 0.6441 33943POPC H15X 506 0.333 6.537 16.653 -0.5994 -0.5321 0.5475 33943POPC H15Y 507 0.502 6.596 16.619 1.5154 -1.0831 0.3894 33943POPC C316 508 0.495 6.388 16.681 -0.0078 -0.4427 -0.0516 33943POPC H16X 509 0.588 6.355 16.629 0.8863 0.2069 1.0672 33943POPC H16Y 510 0.425 6.302 16.686 -0.8444 -0.1034 -3.5907 33943POPC H16Z 511 0.524 6.421 16.784 1.4219 1.2018 -0.9269 33944POPC N 512 0.756 5.474 14.855 -0.3601 0.7450 -0.9513 33944POPC C12 513 0.646 5.383 14.930 0.4591 -0.6607 0.7822 33944POPC H12A 514 0.567 5.368 14.858 -0.8972 -0.0546 2.0721 33944POPC H12B 515 0.598 5.452 14.999 -0.7747 0.5500 -1.1723 33944POPC C13 516 0.809 5.403 14.732 0.0548 0.2789 -0.2838 33944POPC H13A 517 0.722 5.384 14.671 -0.8655 0.8078 0.8386 33944POPC H13B 518 0.880 5.466 14.681 -0.9877 1.5447 -0.2204 33944POPC H13C 519 0.850 5.306 14.759 -2.4734 -0.8206 -0.1295 33944POPC C14 520 0.696 5.607 14.825 0.0750 0.2354 0.0416 33944POPC H14A 521 0.602 5.591 14.774 -0.4155 -0.1182 1.0239 33944POPC H14B 522 0.680 5.666 14.914 -1.1856 -1.9252 1.3600 33944POPC H14C 523 0.763 5.658 14.758 -0.7711 -0.4234 -1.3645 33944POPC C15 524 0.873 5.490 14.953 0.8623 -0.1790 0.8323 33944POPC H15A 525 0.830 5.521 15.047 1.1484 0.9514 0.5994 33944POPC H15B 526 0.935 5.568 14.912 -0.0738 -0.0714 -0.4026 33944POPC H15C 527 0.927 5.396 14.957 -2.3762 -2.2595 -0.3567 33944POPC C11 528 0.684 5.245 14.984 0.3596 0.0006 -0.7430 33944POPC H11A 529 0.595 5.201 15.035 1.1611 -0.3004 0.4244 33944POPC H11B 530 0.757 5.237 15.067 0.1559 -2.5015 -0.7139 33944POPC P 531 0.628 5.063 14.813 0.1624 0.0612 0.1183 33944POPC O13 532 0.706 4.965 14.732 -0.1659 -0.2969 0.1935 33944POPC O14 533 0.524 5.131 14.741 0.5985 -0.3404 0.3352 33944POPC O12 534 0.725 5.158 14.882 -0.2789 -0.1798 0.0141 33944POPC O11 535 0.574 4.982 14.939 0.2536 0.5041 -0.4193 33944POPC C1 536 0.587 4.841 14.943 -0.6016 0.0985 -0.0668 33944POPC HA 537 0.639 4.782 14.865 -2.4008 -0.9446 -0.5457 33944POPC HB 538 0.486 4.795 14.948 -0.7439 0.4778 0.6754 33944POPC C2 539 0.660 4.808 15.077 -0.3797 -0.3671 0.0636 33944POPC HS 540 0.665 4.697 15.083 2.2955 -0.3446 -0.8778 33944POPC O21 541 0.576 4.854 15.190 0.1556 0.2971 0.1018 33944POPC C21 542 0.461 4.790 15.211 0.0444 -0.4048 -0.2773 33944POPC O22 543 0.429 4.688 15.152 -0.2489 0.0886 0.6236 33944POPC C22 544 0.386 4.851 15.330 0.0605 -0.4329 1.2469 33944POPC H2R 545 0.287 4.881 15.288 0.2099 -2.6680 -0.9199 33944POPC H2S 546 0.434 4.948 15.354 -0.0986 0.0236 -0.1768 33944POPC C3 547 0.802 4.869 15.078 0.7971 -0.2179 -0.0651 33944POPC HX 548 0.797 4.980 15.078 -2.9694 -0.2542 1.2809 33944POPC HY 549 0.849 4.840 14.982 -0.3315 0.0302 -0.7045 33944POPC O31 550 0.878 4.816 15.194 -0.3024 -0.9089 0.5136 33944POPC C31 551 1.008 4.843 15.188 0.1906 0.4712 -0.2383 33944POPC O32 552 1.061 4.907 15.102 -0.1048 0.1376 0.1477 33944POPC C32 553 1.081 4.758 15.294 -0.8254 0.8825 -0.3851 33944POPC H2X 554 1.143 4.682 15.243 -1.1557 0.5988 -0.3675 33944POPC H2Y 555 1.013 4.688 15.348 0.1469 0.6941 0.6211 33944POPC C23 556 0.388 4.754 15.457 -0.5426 -0.3614 0.4009 33944POPC H3R 557 0.370 4.651 15.421 -0.2849 -0.3100 0.1190 33944POPC H3S 558 0.313 4.779 15.534 -1.3659 0.6562 -0.6832 33944POPC C24 559 0.527 4.766 15.532 -0.6507 -0.4681 -0.6274 33944POPC H4R 560 0.537 4.866 15.579 0.8711 -0.8972 0.0124 33944POPC H4S 561 0.601 4.750 15.451 -1.0604 -0.4148 -1.0180 33944POPC C25 562 0.531 4.661 15.639 0.0839 0.4678 0.2639 33944POPC H5R 563 0.499 4.563 15.599 0.3262 -0.2177 1.6825 33944POPC H5S 564 0.461 4.678 15.723 -0.1001 2.5715 -0.2524 33944POPC C26 565 0.672 4.640 15.681 0.1581 -0.2415 -0.6037 33944POPC H6R 566 0.676 4.553 15.750 -3.0695 -1.0164 -1.2479 33944POPC H6S 567 0.711 4.726 15.740 -0.2396 0.6682 -1.6249 33944POPC C27 568 0.774 4.607 15.563 -0.3570 -0.0771 -0.1106 33944POPC H7R 569 0.832 4.698 15.540 0.3659 -1.2229 -3.3774 33944POPC H7S 570 0.723 4.573 15.470 0.3984 -1.5973 -0.0155 33944POPC C28 571 0.872 4.492 15.598 0.5106 0.2702 0.6556 33944POPC H8R 572 0.943 4.473 15.515 0.6345 -1.6425 1.1291 33944POPC H8S 573 0.815 4.398 15.613 0.0408 0.3915 -0.3010 33944POPC C29 574 0.961 4.543 15.706 0.1827 0.0467 -0.8023 33944POPC H91 575 0.998 4.646 15.691 -1.2947 0.5296 -1.3565 33944POPC C210 576 1.004 4.471 15.809 -0.1122 0.1393 -0.1977 33944POPC H101 577 1.089 4.503 15.871 -1.5882 -1.8442 3.1206 33944POPC C211 578 0.958 4.332 15.850 0.1734 0.0080 -0.1374 33944POPC H11R 579 0.965 4.261 15.765 1.2142 0.0891 -0.1400 33944POPC H11S 580 0.854 4.336 15.888 1.0370 -1.2271 2.6386 33944POPC C212 581 1.057 4.290 15.964 -0.3463 -0.1019 0.6039 33944POPC H12R 582 1.163 4.316 15.941 -0.7967 1.1858 -0.1522 33944POPC H12S 583 1.048 4.180 15.976 0.8054 -0.7435 -3.2019 33944POPC C213 584 1.026 4.350 16.099 0.1543 0.4001 0.3809 33944POPC H13R 585 0.916 4.331 16.104 -0.0756 -0.3065 -3.6990 33944POPC H13S 586 1.040 4.460 16.102 -0.0447 0.5792 -2.3539 33944POPC C214 587 1.112 4.288 16.214 0.1906 0.3116 -0.8765 33944POPC H14R 588 1.085 4.346 16.305 1.2315 -0.2841 -0.1665 33944POPC H14S 589 1.220 4.296 16.187 0.8601 -1.5748 0.9445 33944POPC C215 590 1.071 4.141 16.254 -0.0739 -0.2982 -0.4952 33944POPC H15R 591 1.085 4.069 16.170 -1.4850 -2.0174 0.6889 33944POPC H15S 592 0.961 4.145 16.264 -0.4431 0.0318 -3.7048 33944POPC C216 593 1.141 4.090 16.375 -0.0999 -0.6404 0.2028 33944POPC H16R 594 1.082 4.142 16.453 -1.7482 1.0148 -2.0235 33944POPC H16S 595 1.249 4.117 16.378 0.1991 -1.5734 -1.2953 33944POPC C217 596 1.130 3.939 16.390 -0.4894 0.3785 0.4382 33944POPC H17R 597 1.200 3.892 16.317 1.5773 -1.3640 3.3382 33944POPC H17S 598 1.030 3.907 16.354 0.2073 -3.1269 1.1744 33944POPC C218 599 1.160 3.878 16.527 -0.2469 -1.1185 0.6730 33944POPC H18R 600 1.113 3.942 16.604 0.9037 -0.1534 0.6046 33944POPC H18S 601 1.271 3.877 16.538 -0.4021 -1.6282 2.3375 33944POPC H18T 602 1.125 3.773 16.531 -0.1454 -1.2150 -0.4395 33944POPC C33 603 1.167 4.839 15.399 -0.3931 0.3268 0.1711 33944POPC H3X 604 1.116 4.846 15.497 -1.1206 -0.7683 -0.1047 33944POPC H3Y 605 1.191 4.937 15.352 -0.4447 0.3548 0.2043 33944POPC C34 606 1.306 4.772 15.420 0.5065 0.0201 -0.4587 33944POPC H4X 607 1.353 4.747 15.323 0.7347 1.5848 -0.7851 33944POPC H4Y 608 1.292 4.676 15.474 1.3331 0.4018 0.4756 33944POPC C35 609 1.408 4.855 15.502 -0.5338 -0.8020 0.5107 33944POPC H5X 610 1.433 4.939 15.434 -0.8974 0.8260 2.3145 33944POPC H5Y 611 1.501 4.797 15.521 1.8246 2.3459 -0.5815 33944POPC C36 612 1.359 4.898 15.638 -0.7442 -0.5770 0.4164 33944POPC H6X 613 1.289 4.821 15.678 -0.5734 -0.9892 -0.0548 33944POPC H6Y 614 1.296 4.988 15.625 -0.4523 -0.5534 -1.0531 33944POPC C37 615 1.470 4.933 15.737 0.1766 -0.0039 0.3034 33944POPC H7X 616 1.550 4.979 15.675 -0.1533 2.2335 1.4411 33944POPC H7Y 617 1.512 4.839 15.777 -2.6830 -0.7689 1.8128 33944POPC C38 618 1.406 5.026 15.840 -0.7813 0.5997 -0.0727 33944POPC H8X 619 1.303 4.990 15.859 -0.6485 -0.5807 -1.4038 33944POPC H8Y 620 1.387 5.127 15.799 -3.9568 0.3949 0.6721 33944POPC C39 621 1.488 5.030 15.974 0.2953 -0.7570 -0.0182 33944POPC H9X 622 1.582 5.088 15.964 0.3877 -1.0447 -0.9139 33944POPC H9Y 623 1.511 4.922 15.990 2.9585 -0.2519 -0.0549 33944POPC C310 624 1.401 5.105 16.080 0.2937 -0.0535 -0.6267 33944POPC H10X 625 1.295 5.070 16.082 -0.5948 2.2532 -2.7885 33944POPC H10Y 626 1.399 5.216 16.072 -2.2935 0.1954 1.6402 33944POPC C311 627 1.475 5.091 16.213 0.2196 -0.3611 -0.6439 33944POPC H11X 628 1.569 5.150 16.204 -0.5434 0.6700 -2.3974 33944POPC H11Y 629 1.499 4.984 16.228 0.1797 -0.5931 -2.1100 33944POPC C312 630 1.396 5.160 16.328 -0.0378 -0.1107 0.0797 33944POPC H12X 631 1.455 5.161 16.422 -0.3757 -1.8399 0.3353 33944POPC H12Y 632 1.309 5.095 16.352 -0.0247 -0.6113 -1.1426 33944POPC C313 633 1.334 5.305 16.306 0.2335 0.6378 -0.2198 33944POPC H13X 634 1.268 5.326 16.392 0.1801 -0.9836 0.1683 33944POPC H13Y 635 1.276 5.289 16.212 -0.9808 -0.5126 0.6902 33944POPC C314 636 1.441 5.410 16.286 -0.5062 -0.3111 0.6459 33944POPC H14X 637 1.518 5.370 16.217 -0.4219 0.4253 0.3044 33944POPC H14Y 638 1.494 5.423 16.383 1.2680 -1.6156 -0.0982 33944POPC C315 639 1.385 5.542 16.249 0.0597 0.0843 -0.3757 33944POPC H15X 640 1.275 5.550 16.267 0.6134 1.8285 2.8809 33944POPC H15Y 641 1.402 5.574 16.144 -0.5608 -2.9309 -1.5069 33944POPC C316 642 1.432 5.661 16.332 0.8870 0.5726 -0.1442 33944POPC H16X 643 1.419 5.653 16.442 2.4761 1.4957 0.1504 33944POPC H16Y 644 1.382 5.752 16.294 -1.6755 0.3704 2.4664 33944POPC H16Z 645 1.542 5.677 16.323 1.3826 -1.1038 2.1239 33945POPC N 646 5.113 0.995 14.629 0.0425 -0.2264 0.1066 33945POPC C12 647 4.991 0.917 14.689 -0.5433 -0.4969 -0.7094 33945POPC H12A 648 5.016 0.812 14.685 1.1269 -0.1084 -2.3904 33945POPC H12B 649 4.914 0.921 14.613 -0.1022 1.1447 -1.0985 33945POPC C13 650 5.066 1.132 14.597 -0.4865 -0.8240 0.2045 33945POPC H13A 651 4.994 1.127 14.516 -0.2293 5.0706 -0.8351 33945POPC H13B 652 5.019 1.181 14.681 0.5015 1.7075 -0.6081 33945POPC H13C 653 5.144 1.197 14.559 -0.4284 -0.9151 0.1672 33945POPC C14 654 5.222 0.995 14.733 -0.9581 -0.1812 -0.3982 33945POPC H14A 655 5.214 0.896 14.776 -1.6494 -0.5588 -1.3528 33945POPC H14B 656 5.316 1.011 14.684 -1.4357 -0.7916 -1.5510 33945POPC H14C 657 5.195 1.056 14.818 0.1335 -1.2728 0.7801 33945POPC C15 658 5.168 0.923 14.508 -0.0565 0.2012 0.2079 33945POPC H15A 659 5.249 0.979 14.463 0.6161 -1.5541 -0.8717 33945POPC H15B 660 5.089 0.904 14.436 -1.1339 -2.8626 2.0061 33945POPC H15C 661 5.205 0.825 14.533 0.5924 0.4974 0.4353 33945POPC C11 662 4.937 0.967 14.826 0.5260 0.0385 -0.2560 33945POPC H11A 663 5.014 0.971 14.905 -0.0998 -0.1957 0.3783 33945POPC H11B 664 4.863 0.896 14.871 1.7337 1.1147 3.8108 33945POPC P 665 4.744 1.130 14.763 -0.5672 -0.3079 -0.8012 33945POPC O13 666 4.676 1.012 14.708 0.0444 0.1899 -0.0615 33945POPC O14 667 4.764 1.243 14.670 0.4211 0.2989 0.1265 33945POPC O12 668 4.891 1.098 14.821 -0.0818 0.2770 0.6776 33945POPC O11 669 4.653 1.171 14.885 -0.5176 -0.0746 0.0057 33945POPC C1 670 4.710 1.209 15.011 0.2562 -0.6403 -0.0488 33945POPC HA 671 4.645 1.294 15.045 2.1637 0.8282 0.0748 33945POPC HB 672 4.811 1.254 15.004 -0.0844 -0.0835 -1.9533 33945POPC C2 673 4.736 1.096 15.116 0.0279 0.1872 0.0417 33945POPC HS 674 4.799 1.023 15.061 0.6096 -0.0559 1.0224 33945POPC O21 675 4.607 1.045 15.153 -0.0541 0.3563 0.8103 33945POPC C21 676 4.619 0.927 15.208 -0.1335 -0.3298 0.9425 33945POPC O22 677 4.718 0.859 15.223 -0.4061 0.1571 0.5653 33945POPC C22 678 4.480 0.893 15.259 -0.0725 0.4883 0.3453 33945POPC H2R 679 4.430 0.820 15.192 -0.0197 0.9043 -0.1520 33945POPC H2S 680 4.414 0.981 15.246 0.4306 0.8320 0.1082 33945POPC C3 681 4.806 1.162 15.238 0.8440 -0.2326 0.4110 33945POPC HX 682 4.726 1.229 15.276 -0.3379 -0.8690 -0.8575 33945POPC HY 683 4.892 1.227 15.212 0.4285 0.5692 1.0155 33945POPC O31 684 4.837 1.074 15.343 0.5839 -0.2530 0.1595 33945POPC C31 685 4.950 1.015 15.339 -0.8888 -0.0804 -0.3203 33945POPC O32 686 5.037 1.029 15.247 -0.0588 -0.5676 0.1265 33945POPC C32 687 4.962 0.912 15.449 -0.3989 0.5703 0.4383 33945POPC H2X 688 4.906 0.822 15.416 -0.3327 2.0519 -4.3449 33945POPC H2Y 689 4.910 0.936 15.544 -0.0536 -0.5963 0.9487 33945POPC C23 690 4.482 0.832 15.399 0.4789 0.2894 0.0271 33945POPC H3R 691 4.569 0.763 15.408 0.2967 0.0830 0.1978 33945POPC H3S 692 4.383 0.793 15.428 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1.1370 0.7092 33945POPC H15S 726 5.016 1.374 15.458 0.6708 0.1747 -0.8817 33945POPC C216 727 5.218 1.267 15.452 0.3667 -0.4306 0.0219 33945POPC H16R 728 5.165 1.172 15.429 0.9169 -1.1356 1.5421 33945POPC H16S 729 5.303 1.255 15.522 -0.3922 0.4878 1.1416 33945POPC C217 730 5.271 1.318 15.321 -0.7382 -0.4935 0.1661 33945POPC H17R 731 5.346 1.242 15.289 1.4524 0.1418 3.3599 33945POPC H17S 732 5.322 1.411 15.353 0.0371 -0.7694 -0.2288 33945POPC C218 733 5.158 1.350 15.220 0.5003 -0.0899 0.3688 33945POPC H18R 734 5.096 1.259 15.204 1.8794 -1.1602 0.9695 33945POPC H18S 735 5.205 1.370 15.122 0.7570 -1.3613 0.2147 33945POPC H18T 736 5.088 1.432 15.249 -1.0424 -1.4250 0.5869 33945POPC C33 737 5.112 0.880 15.484 0.6026 0.2043 0.2496 33945POPC H3X 738 5.161 0.967 15.533 1.2461 -1.7320 3.3441 33945POPC H3Y 739 5.167 0.858 15.390 -0.6756 2.6361 -1.1841 33945POPC C34 740 5.117 0.761 15.578 0.1280 -0.2915 0.5824 33945POPC H4X 741 5.189 0.699 15.521 -0.9026 0.4585 -1.6467 33945POPC H4Y 742 5.029 0.694 15.575 0.0480 -0.1893 0.6567 33945POPC C35 743 5.148 0.794 15.727 -0.3300 0.0593 -0.2932 33945POPC H5X 744 5.077 0.864 15.777 1.3009 0.6384 1.3384 33945POPC H5Y 745 5.241 0.855 15.729 -0.4302 0.1983 0.3058 33945POPC C36 746 5.177 0.661 15.798 -0.1324 0.1794 0.5287 33945POPC H6X 747 5.263 0.616 15.743 -2.6302 -3.4558 -0.8034 33945POPC H6Y 748 5.093 0.588 15.790 -0.3303 0.3907 0.7034 33945POPC C37 749 5.206 0.684 15.946 -0.0309 0.2721 0.2427 33945POPC H7X 750 5.116 0.741 15.979 -0.3125 0.7798 -1.3533 33945POPC H7Y 751 5.297 0.745 15.960 1.5693 -1.9362 0.0338 33945POPC C38 752 5.227 0.557 16.026 0.3804 -0.6694 -0.0065 33945POPC H8X 753 5.296 0.493 15.967 0.6661 -0.3806 0.0121 33945POPC H8Y 754 5.127 0.507 16.029 1.2669 -2.6183 -0.9646 33945POPC C39 755 5.291 0.587 16.159 -0.1621 0.2705 0.1265 33945POPC H9X 756 5.233 0.664 16.213 -1.7322 -1.0826 0.4405 33945POPC H9Y 757 5.394 0.622 16.133 -1.1119 1.4703 -2.3815 33945POPC C310 758 5.295 0.465 16.251 0.5703 -0.8098 -0.5483 33945POPC H10X 759 5.376 0.398 16.216 1.0494 -0.3170 -0.3921 33945POPC H10Y 760 5.190 0.426 16.250 -0.7217 2.3596 -0.8809 33945POPC C311 761 5.323 0.496 16.403 -0.3560 -0.0950 -0.2274 33945POPC H11X 762 5.236 0.556 16.437 0.4623 1.2912 -0.5037 33945POPC H11Y 763 5.420 0.549 16.408 -0.3654 -0.1313 0.4497 33945POPC C312 764 5.322 0.373 16.495 -0.3331 -0.3578 0.1455 33945POPC H12X 765 5.357 0.404 16.596 -3.8813 1.3433 1.0125 33945POPC H12Y 766 5.397 0.305 16.450 -2.2193 -2.2215 -0.3371 33945POPC C313 767 5.189 0.298 16.500 -0.5095 -0.0503 -0.3020 33945POPC H13X 768 5.160 0.269 16.397 2.0675 -3.6544 -0.2145 33945POPC H13Y 769 5.107 0.364 16.537 0.4630 -0.6000 3.2064 33945POPC C314 770 5.203 0.173 16.588 0.7238 -0.3387 -0.2967 33945POPC H14X 771 5.245 0.205 16.686 0.2647 2.9790 -1.0643 33945POPC H14Y 772 5.275 0.106 16.536 2.4427 1.4897 -0.4003 33945POPC C315 773 5.076 0.086 16.619 0.1772 -0.3957 0.1509 33945POPC H15X 774 5.018 0.148 16.691 0.1829 -1.8456 1.4512 33945POPC H15Y 775 5.091 -0.014 16.664 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2.159 1.976 14.789 -0.4758 0.4035 0.1072 33946POPC H15A 793 2.149 1.960 14.682 -0.2810 -1.2622 0.3158 33946POPC H15B 794 2.149 2.082 14.806 -1.1429 0.4261 -0.3653 33946POPC H15C 795 2.078 1.926 14.840 2.4528 -3.0449 1.8174 33946POPC C11 796 2.415 1.876 15.066 0.1563 0.6352 -0.4263 33946POPC H11A 797 2.384 1.769 15.073 5.1615 -0.9883 2.3011 33946POPC H11B 798 2.409 1.914 15.170 -4.2567 0.3807 -0.4086 33946POPC P 799 2.625 2.019 15.038 -0.4697 0.0556 0.0753 33946POPC O13 800 2.536 2.129 14.986 -0.5312 -0.1342 -0.0849 33946POPC O14 801 2.758 2.021 14.968 -0.4548 0.7964 0.0542 33946POPC O12 802 2.548 1.881 15.019 0.2795 -0.0920 0.5135 33946POPC O11 803 2.646 2.030 15.193 -0.5457 -0.3268 -0.3346 33946POPC C1 804 2.581 2.119 15.281 0.1250 0.0068 -0.6312 33946POPC HA 805 2.582 2.065 15.378 0.0387 0.3270 -0.4506 33946POPC HB 806 2.472 2.119 15.260 0.1098 -1.5143 -0.6326 33946POPC C2 807 2.642 2.264 15.294 -0.6356 -0.2737 -0.4068 33946POPC HS 808 2.654 2.305 15.191 -1.8422 0.7699 -0.1571 33946POPC O21 809 2.767 2.261 15.366 0.5351 -0.3143 0.0122 33946POPC C21 810 2.834 2.372 15.368 0.7342 -0.6298 -0.1943 33946POPC O22 811 2.808 2.470 15.307 -0.2658 -0.2175 -0.3657 33946POPC C22 812 2.952 2.362 15.458 -0.9012 -0.0844 -0.4601 33946POPC H2R 813 3.032 2.434 15.432 -0.6869 -0.9672 -2.4135 33946POPC H2S 814 2.991 2.259 15.442 -1.5507 -0.2445 -1.0677 33946POPC C3 815 2.530 2.346 15.374 -0.3687 0.0006 -0.0262 33946POPC HX 816 2.435 2.350 15.318 0.5258 -0.3635 -1.6526 33946POPC HY 817 2.565 2.451 15.389 -0.8829 0.0807 0.6037 33946POPC O31 818 2.508 2.286 15.505 0.1776 -0.0604 -1.0315 33946POPC C31 819 2.441 2.361 15.592 0.4685 0.9709 0.6679 33946POPC O32 820 2.379 2.463 15.556 -0.0104 -0.4867 0.4493 33946POPC C32 821 2.459 2.310 15.737 -0.3638 -0.4249 -0.8808 33946POPC H2X 822 2.568 2.302 15.760 -0.2337 4.0874 1.2594 33946POPC H2Y 823 2.416 2.210 15.760 -1.2358 -0.3358 -2.0387 33946POPC C23 824 2.913 2.387 15.611 -0.5269 0.3702 0.5002 33946POPC H3R 825 3.001 2.358 15.673 -0.7134 1.8262 1.4932 33946POPC H3S 826 2.820 2.339 15.648 -0.3073 -0.3969 0.0735 33946POPC C24 827 2.890 2.535 15.630 -0.3891 0.2405 0.2873 33946POPC H4R 828 2.852 2.594 15.544 -0.7505 1.1353 1.0378 33946POPC H4S 829 2.987 2.579 15.664 -0.8017 -0.2213 2.1842 33946POPC C25 830 2.785 2.562 15.735 0.8273 0.1044 -0.0728 33946POPC H5R 831 2.683 2.523 15.713 0.4515 1.1115 -0.1376 33946POPC H5S 832 2.782 2.671 15.752 3.0491 0.2710 -0.4892 33946POPC C26 833 2.825 2.513 15.881 0.1142 0.5882 0.8463 33946POPC H6R 834 2.931 2.480 15.887 -0.3909 -0.9315 1.9812 33946POPC H6S 835 2.779 2.412 15.888 1.8370 -0.2041 1.4071 33946POPC C27 836 2.788 2.606 15.992 -0.5480 -0.6798 -0.1930 33946POPC H7R 837 2.678 2.619 15.988 -0.4001 0.5044 -0.9276 33946POPC H7S 838 2.839 2.703 15.976 0.7746 -1.3286 -0.0899 33946POPC C28 839 2.836 2.552 16.130 0.4197 0.2574 -0.5726 33946POPC H8R 840 2.947 2.542 16.135 0.2251 -2.6128 -0.4122 33946POPC H8S 841 2.806 2.446 16.132 2.0520 -0.2228 0.4141 33946POPC C29 842 2.775 2.632 16.241 -0.2278 1.0074 -0.7531 33946POPC H91 843 2.669 2.649 16.218 0.0943 0.8907 -2.4627 33946POPC C210 844 2.844 2.696 16.341 0.3835 0.3806 -0.2269 33946POPC H101 845 2.784 2.756 16.410 -0.5026 4.0277 -3.7780 33946POPC C211 846 2.990 2.698 16.371 -0.0379 -0.4868 -0.2348 33946POPC H11R 847 3.043 2.647 16.288 -0.0078 -0.2532 -0.3583 33946POPC H11S 848 3.000 2.636 16.463 0.2837 3.0742 2.3419 33946POPC C212 849 3.063 2.835 16.392 0.2576 0.3830 -0.6347 33946POPC H12R 850 3.027 2.878 16.489 -0.4704 -0.7403 -0.3934 33946POPC H12S 851 3.037 2.910 16.314 0.7153 2.2141 0.8824 33946POPC C213 852 3.210 2.807 16.413 -0.0992 0.2850 0.6200 33946POPC H13R 853 3.243 2.762 16.317 1.4244 -1.0165 1.7112 33946POPC H13S 854 3.237 2.737 16.495 1.2044 1.8441 1.5827 33946POPC C214 855 3.282 2.931 16.438 -0.4218 -0.9024 0.7681 33946POPC H14R 856 3.390 2.922 16.416 -0.5989 0.9817 -1.2394 33946POPC H14S 857 3.270 2.963 16.544 -1.0311 -0.9673 0.7209 33946POPC C215 858 3.231 3.069 16.374 -0.5488 -0.2616 0.7548 33946POPC H15R 859 3.122 3.079 16.392 -0.3979 0.8260 1.1567 33946POPC H15S 860 3.247 3.065 16.264 1.4087 2.9874 0.7868 33946POPC C216 861 3.314 3.193 16.417 0.0495 0.3060 -0.0276 33946POPC H16R 862 3.288 3.282 16.356 0.1721 0.0289 -0.4911 33946POPC H16S 863 3.419 3.168 16.390 -0.3559 0.1771 -1.5518 33946POPC C217 864 3.297 3.228 16.562 -0.2848 -0.1059 0.3202 33946POPC H17R 865 3.330 3.143 16.625 -0.0239 -1.1023 -1.1278 33946POPC H17S 866 3.188 3.243 16.572 -0.8809 -3.4945 0.0029 33946POPC C218 867 3.371 3.353 16.616 0.1074 -0.0506 -0.1253 33946POPC H18R 868 3.351 3.371 16.724 -2.8665 -1.2876 -0.3792 33946POPC H18S 869 3.337 3.428 16.543 1.8920 -1.4284 -2.5207 33946POPC H18T 870 3.482 3.338 16.616 0.0683 -0.6283 1.5642 33946POPC C33 871 2.397 2.418 15.824 0.0138 0.3336 -0.2152 33946POPC H3X 872 2.294 2.447 15.794 -0.2854 -1.0613 -0.6385 33946POPC H3Y 873 2.469 2.502 15.826 -1.1861 1.4506 -1.7350 33946POPC C34 874 2.407 2.378 15.976 -0.0531 -0.0246 0.4609 33946POPC H4X 875 2.513 2.346 15.984 0.3607 1.2105 0.2162 33946POPC H4Y 876 2.347 2.288 16.001 -0.1851 -0.3491 -0.9382 33946POPC C35 877 2.370 2.490 16.076 -0.2398 0.2943 0.2470 33946POPC H5X 878 2.266 2.525 16.056 -1.6549 -3.0521 1.1246 33946POPC H5Y 879 2.442 2.572 16.057 0.2271 0.1648 1.3830 33946POPC C36 880 2.405 2.454 16.219 0.2758 0.5490 -0.7505 33946POPC H6X 881 2.396 2.542 16.287 -1.9645 -0.4948 0.4079 33946POPC H6Y 882 2.512 2.426 16.219 -0.3285 -1.9436 -1.0679 33946POPC C37 883 2.307 2.350 16.280 0.7109 -0.5996 1.4353 33946POPC H7X 884 2.281 2.264 16.215 1.6858 -0.5875 1.0034 33946POPC H7Y 885 2.219 2.412 16.309 1.2735 1.1237 -0.2873 33946POPC C38 886 2.357 2.279 16.409 -0.1082 -0.3226 0.0696 33946POPC H8X 887 2.347 2.354 16.490 -1.5139 0.4013 -0.7517 33946POPC H8Y 888 2.466 2.256 16.397 0.1328 0.8804 -0.1779 33946POPC C39 889 2.282 2.140 16.430 -0.7113 0.0007 0.1908 33946POPC H9X 890 2.174 2.152 16.403 -1.0959 0.4880 1.8453 33946POPC H9Y 891 2.286 2.114 16.537 1.2636 -0.7511 -0.0334 33946POPC C310 892 2.360 2.026 16.363 -0.6412 0.7706 0.1585 33946POPC H10X 893 2.457 2.018 16.416 0.2265 -0.3488 -1.4749 33946POPC H10Y 894 2.393 2.054 16.260 2.4304 -1.5240 0.3773 33946POPC C311 895 2.297 1.887 16.355 0.1824 -0.1160 -0.3990 33946POPC H11X 896 2.379 1.826 16.314 -0.5203 -1.0012 -0.5176 33946POPC H11Y 897 2.226 1.893 16.269 -0.3235 1.3303 0.0827 33946POPC C312 898 2.213 1.827 16.475 -0.4045 -0.5754 0.3209 33946POPC H12X 899 2.131 1.896 16.504 0.3429 0.4223 0.1024 33946POPC H12Y 900 2.278 1.820 16.565 0.8631 -2.8180 -0.6841 33946POPC C313 901 2.156 1.686 16.442 0.2839 0.0154 0.8575 33946POPC H13X 902 2.240 1.621 16.411 -0.9910 -1.9166 1.2652 33946POPC H13Y 903 2.085 1.682 16.357 1.5277 1.4296 -0.2866 33946POPC C314 904 2.083 1.617 16.560 0.5589 -0.6245 -0.0563 33946POPC H14X 905 2.134 1.654 16.651 -0.6051 -0.5856 0.5861 33946POPC H14Y 906 2.122 1.513 16.564 0.6856 -0.5462 1.0572 33946POPC C315 907 1.927 1.632 16.564 0.4973 -0.8050 -0.2887 33946POPC H15X 908 1.890 1.579 16.655 -1.0983 0.5699 -0.0610 33946POPC H15Y 909 1.884 1.578 16.478 0.4076 0.1749 -0.8802 33946POPC C316 910 1.872 1.773 16.557 -0.1098 -0.3642 -0.1730 33946POPC H16X 911 1.893 1.811 16.454 1.1880 1.2517 0.6358 33946POPC H16Y 912 1.929 1.837 16.628 -1.5531 -0.5184 1.1650 33946POPC H16Z 913 1.766 1.782 16.588 -0.7734 -1.5701 -1.9423 33947POPC N 914 11.157 4.642 15.104 0.1147 -0.0477 0.1874 33947POPC C12 915 11.129 4.783 15.058 -0.3042 -0.0518 1.1521 33947POPC H12A 916 11.022 4.792 15.041 -0.1760 0.8095 0.7512 33947POPC H12B 917 11.175 4.787 14.960 -0.1522 2.6982 1.2770 33947POPC C13 918 11.098 4.619 15.248 0.2378 -0.2277 -0.5802 33947POPC H13A 919 11.149 4.695 15.306 -1.7855 2.7808 -2.4516 33947POPC H13B 920 10.994 4.649 15.253 0.3823 0.1223 1.9783 33947POPC H13C 921 11.109 4.517 15.280 -2.4263 0.2103 2.1878 33947POPC C14 922 11.087 4.538 15.013 0.1729 0.4346 0.7861 33947POPC H14A 923 11.132 4.530 14.916 0.5809 1.5792 0.8544 33947POPC H14B 924 11.102 4.442 15.060 3.3121 0.9847 1.1289 33947POPC H14C 925 10.982 4.562 15.014 -0.0986 -0.1479 -2.6410 33947POPC C15 926 11.307 4.615 15.098 0.6886 0.9561 0.1274 33947POPC H15A 927 11.343 4.639 14.999 -0.4658 0.9705 -0.2986 33947POPC H15B 928 11.324 4.512 15.123 1.1386 1.1943 0.8417 33947POPC H15C 929 11.354 4.679 15.172 -0.5732 0.3345 1.5001 33947POPC C11 930 11.158 4.901 15.149 0.3190 -0.0546 -0.4500 33947POPC H11A 931 11.104 4.881 15.244 0.9903 -2.1389 -0.4472 33947POPC H11B 932 11.115 4.998 15.115 2.0814 0.2817 -1.9185 33947POPC P 933 11.404 4.973 15.085 0.3562 0.0014 0.1618 33947POPC O13 934 11.350 5.089 15.010 0.1448 -0.1006 0.1782 33947POPC O14 935 11.434 4.852 15.002 -0.1757 0.5537 1.0764 33947POPC O12 936 11.295 4.917 15.192 -0.1820 0.2847 -0.3007 33947POPC O11 937 11.530 5.014 15.172 -0.3967 -0.1018 0.3516 33947POPC C1 938 11.541 5.020 15.315 0.2931 0.5509 -0.1541 33947POPC HA 939 11.649 5.017 15.344 0.3921 4.9178 0.5910 33947POPC HB 940 11.493 4.931 15.360 3.4228 -1.4677 -0.4721 33947POPC C2 941 11.497 5.165 15.364 0.6430 0.7264 -0.0120 33947POPC HS 942 11.505 5.155 15.475 -1.9736 -1.9803 0.0939 33947POPC O21 943 11.354 5.188 15.339 0.5822 0.3000 -0.7252 33947POPC C21 944 11.274 5.105 15.409 -1.2221 -0.1036 -0.1437 33947POPC O22 945 11.315 5.019 15.490 0.3738 0.2946 -0.0773 33947POPC C22 946 11.131 5.143 15.383 0.0732 -0.5182 0.1544 33947POPC H2R 947 11.105 5.143 15.275 0.2716 1.4800 0.0648 33947POPC H2S 948 11.120 5.245 15.426 0.4806 -0.6584 0.6024 33947POPC C3 949 11.581 5.276 15.302 0.0241 -0.1324 0.2979 33947POPC HX 950 11.548 5.327 15.209 2.8905 0.1956 -0.6595 33947POPC HY 951 11.675 5.230 15.263 0.8363 1.0935 0.7374 33947POPC O31 952 11.624 5.363 15.401 0.3229 0.3732 -0.1748 33947POPC C31 953 11.539 5.455 15.438 -0.3955 0.1077 0.2820 33947POPC O32 954 11.430 5.474 15.393 0.1269 0.0291 -0.1318 33947POPC C32 955 11.596 5.544 15.561 0.2483 0.0423 0.0546 33947POPC H2X 956 11.553 5.645 15.548 -0.5830 -0.4629 -1.3558 33947POPC H2Y 957 11.707 5.545 15.553 0.2965 -1.7245 -0.0303 33947POPC C23 958 11.034 5.060 15.464 0.0934 -0.1532 0.2830 33947POPC H3R 959 11.062 4.954 15.447 0.4739 -0.3884 2.1314 33947POPC H3S 960 10.934 5.077 15.420 0.8351 0.6253 -1.1616 33947POPC C24 961 11.025 5.098 15.606 0.3306 0.0093 -0.3336 33947POPC H4R 962 10.991 5.204 15.611 2.0250 0.5198 2.4123 33947POPC H4S 963 11.131 5.103 15.638 0.5363 1.9052 -1.1813 33947POPC C25 964 10.937 5.005 15.696 0.3398 0.6335 0.6547 33947POPC H5R 965 10.857 4.955 15.638 0.4564 0.5622 0.5536 33947POPC H5S 966 10.873 5.070 15.759 -0.8379 2.0177 -1.8166 33947POPC C26 967 11.008 4.890 15.767 -0.9572 0.2032 0.1944 33947POPC H6R 968 10.934 4.854 15.841 1.7677 -0.3804 2.8119 33947POPC H6S 969 11.100 4.918 15.822 -0.6535 -2.5377 1.2478 33947POPC C27 970 11.056 4.776 15.671 -0.0990 0.2914 0.4176 33947POPC H7R 971 11.136 4.817 15.605 0.7341 1.9898 2.3659 33947POPC H7S 972 10.969 4.744 15.609 -1.6445 2.8497 1.1072 33947POPC C28 973 11.111 4.653 15.741 0.1021 0.0328 0.4200 33947POPC H8R 974 11.033 4.603 15.802 0.5612 0.1851 1.1476 33947POPC H8S 975 11.189 4.686 15.813 -2.0178 -0.1671 2.9867 33947POPC C29 976 11.160 4.553 15.635 0.1047 -0.2640 0.7066 33947POPC H91 977 11.266 4.539 15.612 -0.2378 -1.0983 -0.4511 33947POPC C210 978 11.073 4.469 15.573 -0.1994 0.3234 -0.0043 33947POPC H101 979 11.113 4.406 15.492 -0.1268 0.5701 -0.1614 33947POPC C211 980 10.922 4.461 15.595 -0.3313 -0.2738 0.0372 33947POPC H11R 981 10.862 4.544 15.554 -1.2442 -1.5139 -1.2440 33947POPC H11S 982 10.899 4.459 15.704 -0.6160 0.8607 0.0118 33947POPC C212 983 10.850 4.337 15.533 0.7077 -0.4271 -0.4779 33947POPC H12R 984 10.900 4.243 15.565 0.1395 -0.7199 -0.4294 33947POPC H12S 985 10.859 4.346 15.423 -2.2888 -0.1438 -0.7791 33947POPC C213 986 10.705 4.321 15.574 -0.1048 -0.8911 0.7866 33947POPC H13R 987 10.630 4.364 15.504 1.6658 -0.0618 -0.7047 33947POPC H13S 988 10.682 4.377 15.667 -0.7579 -2.3430 1.5336 33947POPC C214 989 10.678 4.175 15.613 0.3705 0.4552 0.0714 33947POPC H14R 990 10.745 4.151 15.698 -0.7707 -3.0035 0.1634 33947POPC H14S 991 10.716 4.110 15.532 3.1358 0.2564 1.4131 33947POPC C215 992 10.527 4.151 15.652 0.0517 0.2057 -0.3085 33947POPC H15R 993 10.519 4.040 15.648 0.4024 0.2135 -1.4436 33947POPC H15S 994 10.456 4.192 15.577 0.4915 -0.2519 -0.9864 33947POPC C216 995 10.491 4.221 15.787 -0.2437 0.4161 -0.0369 33947POPC H16R 996 10.482 4.330 15.767 2.0609 0.8976 1.2730 33947POPC H16S 997 10.564 4.201 15.868 -1.2008 -0.8276 0.5613 33947POPC C217 998 10.355 4.158 15.829 -0.4634 0.0098 -0.0424 33947POPC H17R 999 10.387 4.057 15.862 -0.9582 -0.3246 -0.5714 33947POPC H17S 1000 10.287 4.161 15.742 -0.1362 0.4093 -0.2860 33947POPC C218 1001 10.279 4.231 15.935 0.2357 -0.2420 -0.3536 33947POPC H18R 1002 10.206 4.166 15.988 2.0583 -0.8405 1.5593 33947POPC H18S 1003 10.237 4.329 15.902 0.3763 -0.4493 -1.1912 33947POPC H18T 1004 10.354 4.266 16.009 0.7448 -2.2171 0.1301 33947POPC C33 1005 11.553 5.489 15.700 -0.3566 0.5706 0.3036 33947POPC H3X 1006 11.445 5.464 15.687 -0.2723 0.9466 -1.4092 33947POPC H3Y 1007 11.561 5.564 15.781 -2.8578 -0.7046 1.8569 33947POPC C34 1008 11.627 5.362 15.741 0.0287 -0.1913 0.6100 33947POPC H4X 1009 11.736 5.378 15.728 0.9675 -2.4069 4.2261 33947POPC H4Y 1010 11.595 5.293 15.660 0.9340 -0.3664 0.3966 33947POPC C35 1011 11.586 5.312 15.885 0.1811 0.0585 0.4536 33947POPC H5X 1012 11.595 5.396 15.956 -1.1493 -0.8681 1.7830 33947POPC H5Y 1013 11.650 5.222 15.902 -0.0031 0.1190 1.5590 33947POPC C36 1014 11.441 5.263 15.908 -0.4024 0.7006 -0.5268 33947POPC H6X 1015 11.417 5.196 15.823 2.2674 0.2078 -0.9856 33947POPC H6Y 1016 11.379 5.354 15.910 0.2865 1.2300 -1.9940 33947POPC C37 1017 11.410 5.184 16.032 0.0442 0.0375 -0.1018 33947POPC H7X 1018 11.395 5.238 16.128 2.1643 -1.6120 1.2815 33947POPC H7Y 1019 11.489 5.106 16.042 1.5735 1.1369 -2.6773 33947POPC C38 1020 11.283 5.097 16.014 -0.2776 0.5928 0.0891 33947POPC H8X 1021 11.319 5.011 15.954 -1.3063 0.6975 -0.6995 33947POPC H8Y 1022 11.210 5.163 15.963 -1.2583 -1.1223 -0.8086 33947POPC C39 1023 11.233 5.055 16.150 0.4021 -0.2974 -1.1011 33947POPC H9X 1024 11.217 5.143 16.216 0.9406 -1.7797 1.1219 33947POPC H9Y 1025 11.316 4.996 16.195 1.2277 2.5586 1.4589 33947POPC C310 1026 11.104 4.976 16.145 -0.1227 -0.1875 -0.1707 33947POPC H10X 1027 11.124 4.891 16.077 -3.0220 0.0471 -1.4440 33947POPC H10Y 1028 11.031 5.049 16.104 1.3620 0.1154 -2.4809 33947POPC C311 1029 11.059 4.915 16.284 0.1444 -0.6220 0.6648 33947POPC H11X 1030 10.988 4.984 16.334 -1.4282 -0.3055 -1.8292 33947POPC H11Y 1031 11.146 4.905 16.352 1.4854 2.4324 -0.3781 33947POPC C312 1032 10.982 4.787 16.264 -0.1466 -0.2061 0.5938 33947POPC H12X 1033 11.043 4.722 16.198 1.3100 1.2687 0.4395 33947POPC H12Y 1034 10.884 4.794 16.212 0.3594 0.4800 -0.2794 33947POPC C313 1035 10.973 4.719 16.406 0.5808 -0.0473 0.3111 33947POPC H13X 1036 10.867 4.700 16.433 -0.1680 1.1311 -1.5417 33947POPC H13Y 1037 11.012 4.791 16.480 -1.0670 -0.0773 1.2482 33947POPC C314 1038 11.041 4.581 16.404 0.0801 0.1459 -0.0015 33947POPC H14X 1039 11.017 4.525 16.311 1.3469 -1.8591 0.7896 33947POPC H14Y 1040 11.006 4.515 16.486 -1.6428 -0.5532 -1.2415 33947POPC C315 1041 11.193 4.580 16.423 0.2446 0.5166 0.2641 33947POPC H15X 1042 11.226 4.647 16.340 -3.2921 -0.2424 -1.9703 33947POPC H15Y 1043 11.227 4.477 16.401 0.8211 0.2352 2.2932 33947POPC C316 1044 11.250 4.627 16.559 -0.2999 0.4258 -0.0885 33947POPC H16X 1045 11.215 4.730 16.582 -2.1642 0.5708 -3.0360 33947POPC H16Y 1046 11.360 4.627 16.544 -0.2126 -2.9592 -0.1676 33947POPC H16Z 1047 11.224 4.546 16.631 1.0209 0.9725 1.0586 33948POPC N 1048 8.870 11.203 15.537 0.8374 0.0678 0.4745 33948POPC C12 1049 8.729 11.199 15.473 -0.0498 -0.0658 -0.2305 33948POPC H12A 1050 8.690 11.299 15.475 -1.7597 -0.6971 -0.2123 33948POPC H12B 1051 8.680 11.134 15.544 1.4264 0.4021 1.2757 33948POPC C13 1052 8.851 11.240 15.684 -0.2254 0.4078 -0.2603 33948POPC H13A 1053 8.802 11.335 15.692 0.6248 0.7962 0.4969 33948POPC H13B 1054 8.788 11.165 15.729 -1.6617 -0.0983 -2.8927 33948POPC H13C 1055 8.944 11.253 15.737 0.6787 -2.0560 -1.0699 33948POPC C14 1056 8.941 11.070 15.530 -0.7693 0.1252 0.5750 33948POPC H14A 1057 9.043 11.071 15.567 -0.9217 -2.3439 1.2491 33948POPC H14B 1058 8.888 10.994 15.585 0.0271 0.5965 2.0562 33948POPC H14C 1059 8.942 11.037 15.427 -1.5368 -0.6450 0.8043 33948POPC C15 1060 8.946 11.305 15.457 0.3987 0.0926 -0.6492 33948POPC H15A 1061 8.958 11.277 15.353 -0.9361 -1.8592 -0.3288 33948POPC H15B 1062 9.044 11.332 15.494 -0.4622 0.5551 1.4160 33948POPC H15C 1063 8.892 11.399 15.455 -0.6135 -0.4352 -4.0262 33948POPC C11 1064 8.712 11.122 15.336 -0.0159 0.0561 0.4641 33948POPC H11A 1065 8.783 11.168 15.264 -1.4449 0.7082 -0.5813 33948POPC H11B 1066 8.609 11.147 15.301 -1.2004 -2.7314 1.6671 33948POPC P 1067 8.634 10.884 15.287 -0.1878 -0.1169 -0.3901 33948POPC O13 1068 8.651 10.887 15.142 0.0920 0.1326 -0.3266 33948POPC O14 1069 8.502 10.929 15.332 -0.3785 -0.2328 -0.4693 33948POPC O12 1070 8.747 10.979 15.350 0.0683 -0.3742 -0.5204 33948POPC O11 1071 8.665 10.736 15.348 0.2563 0.2782 -0.0638 33948POPC C1 1072 8.728 10.716 15.479 0.6846 -0.3506 -0.2479 33948POPC HA 1073 8.822 10.773 15.491 -0.4437 1.1228 2.5631 33948POPC HB 1074 8.765 10.611 15.488 -1.2058 -1.3217 -2.6170 33948POPC C2 1075 8.630 10.736 15.603 -0.1829 0.0008 -0.6799 33948POPC HS 1076 8.595 10.841 15.609 1.1486 0.4062 0.2757 33948POPC O21 1077 8.692 10.692 15.729 0.1784 -0.4008 0.7198 33948POPC C21 1078 8.777 10.763 15.789 0.1714 -0.5153 0.7523 33948POPC O22 1079 8.829 10.864 15.737 -0.0986 0.1329 0.0469 33948POPC C22 1080 8.818 10.695 15.921 0.8828 0.0132 0.7542 33948POPC H2R 1081 8.916 10.650 15.896 0.9480 0.3800 0.3318 33948POPC H2S 1082 8.741 10.617 15.939 3.0765 -2.7751 -1.0974 33948POPC C3 1083 8.502 10.649 15.572 0.2692 0.0045 0.2112 33948POPC HX 1084 8.549 10.552 15.544 0.6188 -0.5649 2.5179 33948POPC HY 1085 8.445 10.699 15.491 -2.1576 0.9471 2.3554 33948POPC O31 1086 8.415 10.629 15.683 -0.0576 0.1689 0.3146 33948POPC C31 1087 8.302 10.714 15.691 -0.6238 0.4607 -0.1045 33948POPC O32 1088 8.268 10.794 15.608 -0.4471 -0.4279 -0.6667 33948POPC C32 1089 8.230 10.692 15.820 0.4147 0.2298 0.0474 33948POPC H2X 1090 8.221 10.581 15.828 -0.3316 0.0303 -2.6027 33948POPC H2Y 1091 8.124 10.724 15.815 0.3431 -0.0245 -0.1020 33948POPC C23 1092 8.833 10.793 16.035 0.5715 0.6590 -0.1842 33948POPC H3R 1093 8.899 10.876 16.004 1.9306 -0.1677 0.3776 33948POPC H3S 1094 8.894 10.736 16.108 1.9456 0.7855 -1.1973 33948POPC C24 1095 8.700 10.836 16.102 0.0638 -0.5863 -0.1810 33948POPC H4R 1096 8.630 10.749 16.106 0.0963 -0.6204 -0.3604 33948POPC H4S 1097 8.650 10.909 16.035 -2.9389 -2.9464 -0.7227 33948POPC C25 1098 8.706 10.886 16.242 -0.4725 -0.3311 -0.8834 33948POPC H5R 1099 8.777 10.820 16.297 -2.0606 -0.7676 0.7245 33948POPC H5S 1100 8.611 10.896 16.299 0.3154 -0.3385 0.4770 33948POPC C26 1101 8.769 11.030 16.255 -1.0240 -0.2676 0.1219 33948POPC H6R 1102 8.702 11.096 16.196 -0.5617 0.5785 0.5325 33948POPC H6S 1103 8.864 11.020 16.196 -1.3977 -2.8463 -0.1631 33948POPC C27 1104 8.788 11.087 16.397 0.2047 0.7693 -0.5153 33948POPC H7R 1105 8.691 11.115 16.443 -0.8386 0.7077 -2.5667 33948POPC H7S 1106 8.847 11.181 16.389 2.6059 -0.7413 -1.6252 33948POPC C28 1107 8.851 10.980 16.502 0.3559 0.6451 -0.5623 33948POPC H8R 1108 8.799 10.882 16.490 -1.7712 1.8356 -1.6334 33948POPC H8S 1109 8.820 11.030 16.596 1.4405 1.5671 -0.6799 33948POPC C29 1110 8.998 10.972 16.492 -0.6299 0.0919 -0.4799 33948POPC H91 1111 9.057 11.065 16.496 -0.6512 0.0787 0.1679 33948POPC C210 1112 9.067 10.856 16.506 0.5302 0.4748 -0.1172 33948POPC H101 1113 9.177 10.862 16.505 0.5032 1.7444 1.2239 33948POPC C211 1114 9.010 10.715 16.513 0.1081 -0.0219 0.6500 33948POPC H11R 1115 9.084 10.638 16.483 0.0531 0.2145 -0.0986 33948POPC H11S 1116 8.923 10.710 16.444 -1.2282 1.5665 2.1500 33948POPC C212 1117 8.953 10.662 16.649 0.4758 -0.3845 0.1438 33948POPC H12R 1118 8.901 10.566 16.626 -0.7688 0.2752 0.1060 33948POPC H12S 1119 8.871 10.731 16.680 0.1170 0.2871 -2.0717 33948POPC C213 1120 9.072 10.656 16.747 -1.2568 0.8867 -0.2450 33948POPC H13R 1121 9.113 10.758 16.766 1.6445 0.0132 -1.2380 33948POPC H13S 1122 9.156 10.602 16.699 -2.7511 -1.2777 -0.5907 33948POPC C214 1123 9.016 10.593 16.873 0.2076 -0.3656 0.0067 33948POPC H14R 1124 8.980 10.498 16.829 -0.4209 -0.8761 1.5588 33948POPC H14S 1125 8.919 10.637 16.904 -0.7752 -1.3737 -1.4888 33948POPC C215 1126 9.101 10.581 16.994 -0.0658 -0.2245 0.0396 33948POPC H15R 1127 9.154 10.678 17.004 0.8403 -0.9031 2.8404 33948POPC H15S 1128 9.171 10.498 16.968 0.5268 0.4684 -0.6229 33948POPC C216 1129 9.030 10.556 17.127 0.2507 0.0364 0.3825 33948POPC H16R 1130 8.997 10.451 17.142 0.7007 -0.0872 0.5086 33948POPC H16S 1131 8.937 10.617 17.127 -0.8868 -1.5574 2.0952 33948POPC C217 1132 9.116 10.587 17.246 0.0461 0.6304 -0.1476 33948POPC H17R 1133 9.143 10.694 17.235 -1.3713 1.0288 0.1211 33948POPC H17S 1134 9.209 10.527 17.231 0.5336 1.4489 -0.5070 33948POPC C218 1135 9.031 10.575 17.363 0.3957 0.3618 -0.2380 33948POPC H18R 1136 9.089 10.607 17.452 1.3125 -0.1479 -0.6447 33948POPC H18S 1137 9.001 10.469 17.378 -1.5581 0.8631 -0.3103 33948POPC H18T 1138 8.948 10.649 17.355 1.2213 1.3622 0.2037 33948POPC C33 1139 8.295 10.762 15.944 0.3662 0.2198 -0.3215 33948POPC H3X 1140 8.285 10.872 15.944 1.8371 0.3700 0.0645 33948POPC H3Y 1141 8.402 10.731 15.953 0.4852 1.0492 1.3738 33948POPC C34 1142 8.229 10.709 16.067 -0.2417 -0.1650 0.3609 33948POPC H4X 1143 8.239 10.598 16.062 0.5980 -0.0536 -1.1242 33948POPC H4Y 1144 8.124 10.746 16.068 -0.0259 0.5048 -0.4857 33948POPC C35 1145 8.303 10.750 16.194 -0.0764 -0.4389 0.2860 33948POPC H5X 1146 8.406 10.707 16.203 -0.8373 -2.4046 0.1526 33948POPC H5Y 1147 8.245 10.703 16.277 -0.0081 0.3225 0.7675 33948POPC C36 1148 8.321 10.902 16.220 -0.2376 0.2716 -0.1068 33948POPC H6X 1149 8.237 10.950 16.165 0.2367 0.2787 -0.8386 33948POPC H6Y 1150 8.408 10.949 16.169 -0.0721 -0.4774 -0.5260 33948POPC C37 1151 8.313 10.932 16.372 -0.4391 -0.2395 0.0103 33948POPC H7X 1152 8.397 10.874 16.414 0.4584 1.4855 0.6900 33948POPC H7Y 1153 8.216 10.891 16.409 -0.1472 0.2836 1.4032 33948POPC C38 1154 8.320 11.081 16.405 -0.2410 -0.3077 -0.3701 33948POPC H8X 1155 8.240 11.142 16.358 -0.7351 0.1011 0.9740 33948POPC H8Y 1156 8.413 11.140 16.388 0.3027 -1.3308 -1.0532 33948POPC C39 1157 8.318 11.107 16.559 0.6586 0.2153 0.0535 33948POPC H9X 1158 8.356 11.210 16.575 1.2174 -0.0842 0.7622 33948POPC H9Y 1159 8.393 11.042 16.609 -0.4590 -0.2430 1.2095 33948POPC C310 1160 8.178 11.093 16.617 0.2787 -0.4733 -0.0397 33948POPC H10X 1161 8.135 10.995 16.585 -2.1766 0.2443 0.7861 33948POPC H10Y 1162 8.106 11.170 16.581 1.6884 1.6182 1.4073 33948POPC C311 1163 8.160 11.102 16.771 0.4842 0.6842 -0.6034 33948POPC H11X 1164 8.187 11.008 16.824 -1.2358 0.9557 0.8808 33948POPC H11Y 1165 8.056 11.122 16.806 0.9766 -0.0687 1.4415 33948POPC C312 1166 8.252 11.207 16.834 0.2962 0.1315 -0.4289 33948POPC H12X 1167 8.225 11.303 16.784 0.9210 1.0900 0.9990 33948POPC H12Y 1168 8.358 11.188 16.804 0.0618 -1.0659 -0.5577 33948POPC C313 1169 8.237 11.211 16.988 0.4584 -0.0004 -0.0906 33948POPC H13X 1170 8.260 11.106 17.017 -1.4399 -0.1289 1.2026 33948POPC H13Y 1171 8.132 11.239 17.014 0.4188 0.4566 -0.7369 33948POPC C314 1172 8.342 11.286 17.066 -0.5538 0.0966 -0.8813 33948POPC H14X 1173 8.377 11.376 17.012 -0.3075 1.0291 0.7550 33948POPC H14Y 1174 8.431 11.220 17.070 -0.9258 -0.4247 -1.0729 33948POPC C315 1175 8.316 11.320 17.216 0.1614 -0.1517 0.2697 33948POPC H15X 1176 8.235 11.396 17.210 0.0078 -0.3267 0.0902 33948POPC H15Y 1177 8.397 11.368 17.274 -1.5234 0.8598 1.9375 33948POPC C316 1178 8.260 11.202 17.298 -0.0148 -0.4084 -0.1261 33948POPC H16X 1179 8.238 11.240 17.400 1.1927 -0.1592 0.0596 33948POPC H16Y 1180 8.331 11.116 17.295 -1.6688 -1.7889 -1.6402 33948POPC H16Z 1181 8.166 11.164 17.253 -0.2034 -3.8759 2.7326 33949POPC N 1182 1.342 8.406 14.259 -0.4752 -0.3712 0.4013 33949POPC C12 1183 1.327 8.290 14.353 -0.7595 0.5551 -0.5670 33949POPC H12A 1184 1.414 8.282 14.416 -0.2458 0.9108 -1.2335 33949POPC H12B 1185 1.337 8.201 14.292 -0.1779 0.0712 0.2160 33949POPC C13 1186 1.315 8.530 14.313 -0.3359 -0.4943 -0.2388 33949POPC H13A 1187 1.211 8.547 14.334 -0.2225 0.8837 -0.6568 33949POPC H13B 1188 1.365 8.546 14.408 0.4011 1.7124 -0.9175 33949POPC H13C 1189 1.343 8.615 14.252 0.8484 -0.7208 -0.0473 33949POPC C14 1190 1.483 8.417 14.199 -0.0464 0.0512 -0.2500 33949POPC H14A 1191 1.485 8.482 14.112 0.3377 1.4841 0.7960 33949POPC H14B 1192 1.560 8.452 14.266 0.3424 -2.1228 0.5059 33949POPC H14C 1193 1.520 8.318 14.179 0.7238 -0.2605 2.3930 33949POPC C15 1194 1.244 8.388 14.146 1.0833 0.0544 0.2819 33949POPC H15A 1195 1.227 8.285 14.119 -2.4539 -0.0782 2.3402 33949POPC H15B 1196 1.274 8.437 14.055 2.0546 -1.0908 -0.0265 33949POPC H15C 1197 1.149 8.430 14.176 1.2676 0.9830 -0.3938 33949POPC C11 1198 1.198 8.277 14.443 0.3011 -0.2144 0.0595 33949POPC H11A 1199 1.200 8.175 14.485 1.5555 -0.0581 0.4125 33949POPC H11B 1200 1.116 8.282 14.368 -1.2687 2.4626 1.7943 33949POPC P 1201 1.266 8.369 14.673 0.2044 0.4550 0.2602 33949POPC O13 1202 1.298 8.505 14.714 -0.1781 0.0928 -0.2613 33949POPC O14 1203 1.378 8.271 14.663 0.2874 -0.0862 0.2074 33949POPC O12 1204 1.180 8.381 14.539 -0.2080 -0.2606 0.3966 33949POPC O11 1205 1.154 8.302 14.767 0.9480 -0.3408 0.2093 33949POPC C1 1206 1.094 8.372 14.877 0.2222 -0.5680 -0.8191 33949POPC HA 1207 0.990 8.340 14.900 -0.4343 2.5916 1.3071 33949POPC HB 1208 1.093 8.482 14.858 2.0645 -0.6219 -1.3526 33949POPC C2 1209 1.173 8.343 15.010 0.0895 0.7178 0.7268 33949POPC HS 1210 1.101 8.369 15.090 -0.6285 -0.7336 0.6015 33949POPC O21 1211 1.293 8.412 15.031 0.2975 -0.5290 0.2961 33949POPC C21 1212 1.289 8.549 15.046 -0.1015 -0.6967 -0.1511 33949POPC O22 1213 1.191 8.621 15.053 -0.1640 -0.6709 -0.3675 33949POPC C22 1214 1.435 8.590 15.059 -0.2261 -0.2156 -0.3321 33949POPC H2R 1215 1.470 8.629 14.961 -0.6212 0.8761 -0.0552 33949POPC H2S 1216 1.493 8.500 15.086 -0.9244 0.0581 2.2955 33949POPC C3 1217 1.213 8.194 15.024 -0.3710 -0.0766 -0.4897 33949POPC HX 1218 1.269 8.144 14.942 0.2787 0.7487 -0.5681 33949POPC HY 1219 1.116 8.140 15.019 -1.3188 1.5628 -0.3399 33949POPC O31 1220 1.283 8.160 15.146 -0.0140 -0.5102 0.3521 33949POPC C31 1221 1.197 8.121 15.246 -0.1931 0.0898 0.8167 33949POPC O32 1222 1.081 8.086 15.229 0.3155 0.4742 0.9177 33949POPC C32 1223 1.280 8.098 15.371 0.0561 0.2564 0.2080 33949POPC H2X 1224 1.326 8.195 15.396 2.0021 0.3055 -2.9551 33949POPC H2Y 1225 1.366 8.029 15.354 1.5590 1.5925 2.0572 33949POPC C23 1226 1.460 8.707 15.165 -0.3459 0.7211 0.3101 33949POPC H3R 1227 1.403 8.795 15.132 -1.0229 -0.3641 -1.5628 33949POPC H3S 1228 1.569 8.730 15.172 0.0494 -0.2328 -1.8109 33949POPC C24 1229 1.412 8.669 15.304 -0.2838 0.0941 -0.3864 33949POPC H4R 1230 1.469 8.591 15.359 -0.6576 -0.1415 -0.3341 33949POPC H4S 1231 1.307 8.638 15.322 0.3471 -0.8683 1.9903 33949POPC C25 1232 1.449 8.783 15.407 0.2391 -0.6812 0.4825 33949POPC H5R 1233 1.443 8.886 15.367 0.9831 -1.2439 -1.1995 33949POPC H5S 1234 1.556 8.766 15.431 0.1182 -1.6747 0.3623 33949POPC C26 1235 1.367 8.776 15.545 0.8666 0.8203 -0.2656 33949POPC H6R 1236 1.259 8.777 15.520 0.4939 -0.3360 1.1504 33949POPC H6S 1237 1.385 8.870 15.601 -1.5235 1.4407 -0.4093 33949POPC C27 1238 1.383 8.643 15.623 0.1044 -0.8350 -0.4933 33949POPC H7R 1239 1.378 8.560 15.549 -2.2915 -3.9917 2.8372 33949POPC H7S 1240 1.301 8.631 15.697 0.5213 1.9911 0.5348 33949POPC C28 1241 1.514 8.622 15.695 0.2215 0.3310 -0.1523 33949POPC H8R 1242 1.587 8.601 15.613 -1.0365 2.6152 -1.9850 33949POPC H8S 1243 1.505 8.530 15.757 2.1543 -2.1474 -3.2045 33949POPC C29 1244 1.576 8.737 15.771 -0.2418 0.3504 0.2431 33949POPC H91 1245 1.630 8.808 15.706 -0.9112 0.7220 0.0802 33949POPC C210 1246 1.554 8.767 15.908 -0.3865 -0.9691 0.7903 33949POPC H101 1247 1.611 8.842 15.964 0.0681 -2.1102 1.8807 33949POPC C211 1248 1.452 8.702 15.999 -0.2433 0.1044 0.6369 33949POPC H11R 1249 1.420 8.606 15.954 -0.2314 -0.1325 1.1247 33949POPC H11S 1250 1.360 8.763 16.005 0.3389 1.1899 -0.9440 33949POPC C212 1251 1.507 8.660 16.145 0.8861 -0.0913 -0.4691 33949POPC H12R 1252 1.416 8.616 16.191 0.3912 1.4977 0.1597 33949POPC H12S 1253 1.528 8.756 16.197 2.7994 -0.3516 -0.7035 33949POPC C213 1254 1.611 8.546 16.144 0.7690 -0.3075 0.4574 33949POPC H13R 1255 1.636 8.512 16.247 -1.5033 -0.0339 1.1563 33949POPC H13S 1256 1.698 8.589 16.090 0.1663 0.9731 0.4704 33949POPC C214 1257 1.574 8.412 16.069 0.0401 -0.2901 -0.3091 33949POPC H14R 1258 1.560 8.448 15.965 -0.5113 2.8271 0.7367 33949POPC H14S 1259 1.481 8.362 16.103 0.4808 0.2027 1.7457 33949POPC C215 1260 1.688 8.306 16.076 0.0429 0.2139 -0.1362 33949POPC H15R 1261 1.704 8.299 16.186 0.2778 -0.2010 -0.1971 33949POPC H15S 1262 1.788 8.330 16.035 -0.0317 0.8025 0.0053 33949POPC C216 1263 1.640 8.177 16.020 -0.2212 0.3301 0.0097 33949POPC H16R 1264 1.548 8.129 16.059 -1.0942 -0.0838 -2.3703 33949POPC H16S 1265 1.714 8.097 16.041 -1.7152 -1.0288 0.2164 33949POPC C217 1266 1.618 8.175 15.867 0.0307 -0.3736 0.0259 33949POPC H17R 1267 1.535 8.247 15.854 -0.2003 -0.6580 -0.1041 33949POPC H17S 1268 1.590 8.076 15.824 -1.1509 -0.1726 0.3002 33949POPC C218 1269 1.723 8.234 15.767 -0.5652 -0.6748 -0.1041 33949POPC H18R 1270 1.687 8.218 15.663 -0.7757 -0.6589 -0.0356 33949POPC H18S 1271 1.823 8.189 15.782 0.6262 0.8866 -2.6237 33949POPC H18T 1272 1.749 8.340 15.787 -0.7152 -0.6139 -0.2252 33949POPC C33 1273 1.191 8.027 15.473 0.4617 -0.2943 0.7783 33949POPC H3X 1274 1.159 7.926 15.439 0.0719 -0.1842 0.8124 33949POPC H3Y 1275 1.094 8.080 15.484 0.0813 -0.6730 -0.5039 33949POPC C34 1276 1.265 8.009 15.607 -0.3372 -0.5419 0.1759 33949POPC H4X 1277 1.315 8.105 15.631 0.2437 -0.7778 -0.0836 33949POPC H4Y 1278 1.343 7.930 15.597 -0.0738 -0.5826 2.0856 33949POPC C35 1279 1.165 7.970 15.717 0.5506 0.0767 0.5594 33949POPC H5X 1280 1.131 7.864 15.717 -0.4630 0.3726 2.3992 33949POPC H5Y 1281 1.075 8.030 15.689 -0.7059 -1.6038 0.8033 33949POPC C36 1282 1.223 8.008 15.856 -0.5139 0.0976 -0.0296 33949POPC H6X 1283 1.261 8.113 15.854 -1.1041 0.3763 1.6875 33949POPC H6Y 1284 1.305 7.946 15.896 -1.2017 -0.0972 1.1357 33949POPC C37 1285 1.106 8.014 15.964 -0.6159 -0.2981 -0.3522 33949POPC H7X 1286 1.070 7.909 15.970 -1.3138 0.0297 1.5729 33949POPC H7Y 1287 1.017 8.069 15.927 -0.8802 -1.5729 -1.7055 33949POPC C38 1288 1.154 8.050 16.108 -0.5246 -0.3879 -0.5677 33949POPC H8X 1289 1.202 8.150 16.115 -0.5440 -0.2856 -1.6246 33949POPC H8Y 1290 1.225 7.970 16.139 0.0491 0.3418 0.0330 33949POPC C39 1291 1.040 8.051 16.204 0.3438 -0.1558 0.0761 33949POPC H9X 1292 0.990 7.951 16.199 -1.5196 0.7796 -1.4466 33949POPC H9Y 1293 0.961 8.122 16.172 1.4855 1.2256 0.2662 33949POPC C310 1294 1.063 8.073 16.349 -0.0567 -0.3324 -0.5279 33949POPC H10X 1295 1.083 8.181 16.366 0.1386 -0.2397 -1.3174 33949POPC H10Y 1296 1.152 8.011 16.373 0.4213 0.5963 0.1650 33949POPC C311 1297 0.951 8.039 16.446 0.2601 0.7452 0.5577 33949POPC H11X 1298 0.943 7.928 16.450 0.1630 0.7178 -0.3289 33949POPC H11Y 1299 0.858 8.086 16.407 -0.3064 -1.1564 -0.5254 33949POPC C312 1300 0.987 8.074 16.596 -1.0165 0.4333 0.0089 33949POPC H12X 1301 1.026 8.177 16.610 -1.4393 0.3833 1.7622 33949POPC H12Y 1302 1.066 8.006 16.634 0.5027 2.4558 0.6144 33949POPC C313 1303 0.863 8.046 16.675 -0.0594 0.9025 -0.2893 33949POPC H13X 1304 0.823 7.948 16.639 -0.9557 1.5917 -1.2154 33949POPC H13Y 1305 0.794 8.131 16.665 0.6855 1.5842 0.2361 33949POPC C314 1306 0.889 8.030 16.823 0.0006 -0.2380 -0.5259 33949POPC H14X 1307 0.926 8.128 16.860 1.2025 -1.0007 0.4028 33949POPC H14Y 1308 0.968 7.955 16.845 -0.0780 -0.3582 -0.6522 33949POPC C315 1309 0.765 7.992 16.901 -0.0977 -0.8286 0.0218 33949POPC H15X 1310 0.730 7.895 16.859 -3.0071 0.2643 -0.2832 33949POPC H15Y 1311 0.689 8.065 16.865 -0.0552 -1.1107 -0.6581 33949POPC C316 1312 0.768 7.972 17.051 0.0442 0.0568 -0.0773 33949POPC H16X 1313 0.664 7.958 17.088 0.4153 -1.7467 0.4111 33949POPC H16Y 1314 0.809 8.054 17.113 2.6266 -0.4157 -1.0522 33949POPC H16Z 1315 0.815 7.877 17.085 0.1786 -0.0404 -0.5289 33950POPC N 1316 9.836 2.736 14.901 1.1610 -0.3011 0.7062 33950POPC C12 1317 9.826 2.792 15.041 -0.1944 -0.0972 0.6218 33950POPC H12A 1318 9.834 2.709 15.109 3.5222 -2.6022 -2.4196 33950POPC H12B 1319 9.737 2.852 15.052 0.4357 1.3253 -1.4347 33950POPC C13 1320 9.979 2.682 14.874 0.0047 -0.6274 -0.1069 33950POPC H13A 1321 10.019 2.604 14.937 -1.7114 1.4451 3.8694 33950POPC H13B 1322 9.992 2.666 14.767 -0.8169 1.4723 -0.5537 33950POPC H13C 1323 10.056 2.756 14.891 2.3807 -2.6119 -1.3884 33950POPC C14 1324 9.746 2.619 14.877 0.5155 0.5603 0.9242 33950POPC H14A 1325 9.785 2.525 14.912 2.0970 -0.0890 -2.1862 33950POPC H14B 1326 9.644 2.632 14.909 0.2140 -1.1604 0.7606 33950POPC H14C 1327 9.731 2.600 14.772 -2.4120 2.0361 0.9720 33950POPC C15 1328 9.805 2.843 14.808 -0.3572 -0.0837 -0.5978 33950POPC H15A 1329 9.709 2.893 14.814 0.1129 1.0118 -1.7983 33950POPC H15B 1330 9.812 2.809 14.706 -3.1447 -1.2400 -0.4929 33950POPC H15C 1331 9.876 2.923 14.825 0.3599 -0.6818 -0.7288 33950POPC C11 1332 9.927 2.899 15.100 0.0839 0.2976 -0.1241 33950POPC H11A 1333 10.021 2.840 15.112 -0.7363 -0.9390 0.5187 33950POPC H11B 1334 9.902 2.927 15.205 0.2223 -0.1116 0.0213 33950POPC P 1335 9.837 3.134 15.030 -0.0642 -0.2635 0.1034 33950POPC O13 1336 9.738 3.105 14.924 0.0577 0.3327 0.0306 33950POPC O14 1337 9.897 3.266 15.017 -0.0879 -0.2992 -0.1719 33950POPC O12 1338 9.943 3.024 15.031 -0.7471 0.4150 0.2903 33950POPC O11 1339 9.769 3.135 15.170 0.2366 -0.0037 0.2705 33950POPC C1 1340 9.824 3.203 15.278 -0.3440 0.0760 0.5463 33950POPC HA 1341 9.855 3.308 15.260 -0.5171 -0.1089 -1.0283 33950POPC HB 1342 9.907 3.141 15.318 1.0751 -0.3370 -2.6960 33950POPC C2 1343 9.704 3.220 15.384 -1.3107 0.4693 0.5929 33950POPC HS 1344 9.741 3.287 15.464 -3.0331 0.8493 1.1102 33950POPC O21 1345 9.645 3.097 15.437 -0.2882 -0.3371 0.8518 33950POPC C21 1346 9.594 3.094 15.557 0.2311 -0.1682 0.2609 33950POPC O22 1347 9.573 3.185 15.633 -0.5430 0.4463 -0.5741 33950POPC C22 1348 9.571 2.949 15.572 -0.8451 -0.2960 -0.4914 33950POPC H2R 1349 9.668 2.897 15.561 0.4399 2.1516 -1.3389 33950POPC H2S 1350 9.496 2.915 15.497 -1.6126 1.8842 -0.7788 33950POPC C3 1351 9.598 3.300 15.295 -0.6639 -0.0882 -0.1117 33950POPC HX 1352 9.558 3.242 15.208 1.3725 -1.4984 -0.1730 33950POPC HY 1353 9.648 3.387 15.249 1.0330 -0.7183 0.4861 33950POPC O31 1354 9.482 3.342 15.372 0.1973 -0.2983 -0.2200 33950POPC C31 1355 9.513 3.444 15.453 -0.4180 0.4911 0.2660 33950POPC O32 1356 9.620 3.501 15.456 -0.0206 0.3906 -0.4187 33950POPC C32 1357 9.381 3.491 15.514 0.4680 0.7848 -0.2197 33950POPC H2X 1358 9.333 3.542 15.428 -1.2355 2.2369 1.4901 33950POPC H2Y 1359 9.406 3.571 15.587 0.7006 0.8326 -0.3508 33950POPC C23 1360 9.496 2.926 15.710 0.2262 0.2948 1.2909 33950POPC H3R 1361 9.390 2.958 15.698 -1.0585 -3.6707 0.7688 33950POPC H3S 1362 9.543 2.983 15.793 -0.1389 1.4970 0.6986 33950POPC C24 1363 9.495 2.778 15.746 0.1851 0.0838 -0.2479 33950POPC H4R 1364 9.597 2.740 15.769 0.6774 0.6217 -1.4669 33950POPC H4S 1365 9.458 2.713 15.664 -0.7931 -1.0351 1.0349 33950POPC C25 1366 9.404 2.741 15.874 -0.2320 0.2046 -0.2779 33950POPC H5R 1367 9.400 2.630 15.886 -0.3654 -0.1432 -2.9185 33950POPC H5S 1368 9.303 2.784 15.860 -0.8262 -0.1119 2.4974 33950POPC C26 1369 9.474 2.795 16.004 -0.4888 0.1335 -0.0507 33950POPC H6R 1370 9.452 2.904 16.014 -2.4240 -0.2090 -0.1970 33950POPC H6S 1371 9.583 2.784 15.987 -0.4710 1.1400 -0.6418 33950POPC C27 1372 9.425 2.730 16.132 0.1522 -0.2705 -0.2901 33950POPC H7R 1373 9.499 2.753 16.211 -0.7529 -0.0086 0.5066 33950POPC H7S 1374 9.440 2.622 16.109 -2.7537 -0.2499 -3.1506 33950POPC C28 1375 9.275 2.743 16.175 -0.1120 -0.2770 -0.2584 33950POPC H8R 1376 9.242 2.652 16.230 1.2387 -1.9082 -1.9815 33950POPC H8S 1377 9.214 2.758 16.083 1.7427 -0.9487 -1.6632 33950POPC C29 1378 9.247 2.868 16.253 -0.6909 -0.2886 -0.3216 33950POPC H91 1379 9.278 2.957 16.198 0.7860 -1.3619 -1.3260 33950POPC C210 1380 9.185 2.877 16.379 0.0533 0.1884 -0.2106 33950POPC H101 1381 9.168 2.961 16.448 -0.7104 -0.5147 0.4818 33950POPC C211 1382 9.143 2.758 16.463 0.0410 0.6826 0.5126 33950POPC H11R 1383 9.151 2.659 16.413 1.8553 1.0357 0.0357 33950POPC H11S 1384 9.041 2.771 16.506 -0.4882 -3.1042 0.7371 33950POPC C212 1385 9.245 2.739 16.579 -0.0858 -0.0287 0.9522 33950POPC H12R 1386 9.201 2.663 16.647 -0.1602 -0.8865 -0.0154 33950POPC H12S 1387 9.257 2.828 16.644 0.4403 -0.2649 1.1818 33950POPC C213 1388 9.382 2.695 16.528 -1.3934 0.6148 -1.0977 33950POPC H13R 1389 9.447 2.765 16.471 3.2483 -1.6718 0.8133 33950POPC H13S 1390 9.375 2.602 16.468 -0.4293 -0.9042 1.0071 33950POPC C214 1391 9.465 2.651 16.654 0.1154 -0.3317 0.0446 33950POPC H14R 1392 9.410 2.567 16.703 -0.1862 -0.6844 -0.8902 33950POPC H14S 1393 9.468 2.741 16.720 -1.3701 -0.3296 0.1526 33950POPC C215 1394 9.604 2.604 16.598 0.2579 -0.6362 -0.0736 33950POPC H15R 1395 9.677 2.591 16.681 1.2698 2.5186 -0.3364 33950POPC H15S 1396 9.650 2.671 16.521 1.0806 -1.6307 -0.4676 33950POPC C216 1397 9.611 2.467 16.539 -0.1268 0.2627 0.2866 33950POPC H16R 1398 9.554 2.454 16.444 0.2578 1.9188 -0.2071 33950POPC H16S 1399 9.581 2.402 16.624 0.1601 0.9331 0.9205 33950POPC C217 1400 9.754 2.422 16.500 0.1564 0.2350 -0.8046 33950POPC H17R 1401 9.821 2.427 16.588 -2.0775 0.1120 1.0229 33950POPC H17S 1402 9.795 2.479 16.414 3.3081 1.2381 1.2203 33950POPC C218 1403 9.747 2.274 16.446 0.5647 0.6090 -0.2351 33950POPC H18R 1404 9.730 2.206 16.532 0.4700 0.5167 -0.3265 33950POPC H18S 1405 9.844 2.254 16.395 1.3219 -2.4407 2.0862 33950POPC H18T 1406 9.663 2.263 16.375 0.2944 0.0200 0.1714 33950POPC C33 1407 9.297 3.365 15.567 0.0944 -0.1165 0.6824 33950POPC H3X 1408 9.369 3.284 15.591 0.3830 -0.2759 -0.6388 33950POPC H3Y 1409 9.244 3.321 15.479 2.5263 -0.7145 -0.5845 33950POPC C34 1410 9.195 3.415 15.670 -0.1252 0.0316 0.2192 33950POPC H4X 1411 9.118 3.335 15.667 0.5927 -0.6862 0.4859 33950POPC H4Y 1412 9.147 3.505 15.628 0.1982 0.1470 0.0941 33950POPC C35 1413 9.252 3.441 15.806 0.1872 -0.1271 -0.4558 33950POPC H5X 1414 9.165 3.467 15.870 -1.4234 -1.3636 -2.0558 33950POPC H5Y 1415 9.313 3.534 15.806 -0.2403 0.1765 0.5661 33950POPC C36 1416 9.333 3.322 15.871 0.3417 -0.0618 0.0053 33950POPC H6X 1417 9.422 3.305 15.808 1.2525 -0.4159 1.3381 33950POPC H6Y 1418 9.265 3.234 15.869 -0.3247 0.4376 0.1217 33950POPC C37 1419 9.386 3.344 16.011 -0.1761 -0.4072 -0.1551 33950POPC H7X 1420 9.457 3.430 16.013 -1.3633 0.7278 -2.5389 33950POPC H7Y 1421 9.441 3.257 16.052 1.5694 0.8308 0.2722 33950POPC C38 1422 9.280 3.368 16.118 -0.0853 0.3260 0.1126 33950POPC H8X 1423 9.202 3.290 16.112 -0.5267 0.8609 -1.7378 33950POPC H8Y 1424 9.228 3.465 16.103 0.5743 0.9019 1.3372 33950POPC C39 1425 9.338 3.380 16.258 0.7028 -0.0523 0.8465 33950POPC H9X 1426 9.412 3.460 16.235 -0.4683 -0.0149 -3.9694 33950POPC H9Y 1427 9.392 3.291 16.296 0.7354 0.6974 2.6116 33950POPC C310 1428 9.227 3.411 16.355 0.1675 0.4423 0.3514 33950POPC H10X 1429 9.136 3.454 16.308 0.9241 4.7460 2.3658 33950POPC H10Y 1430 9.253 3.498 16.419 0.3597 0.9656 -0.4233 33950POPC C311 1431 9.179 3.285 16.440 -0.3251 0.1128 -0.2570 33950POPC H11X 1432 9.265 3.257 16.504 0.3158 0.9722 -0.7113 33950POPC H11Y 1433 9.162 3.198 16.372 1.6557 0.3558 -1.1478 33950POPC C312 1434 9.058 3.312 16.528 0.4335 -0.2474 0.1472 33950POPC H12X 1435 8.985 3.363 16.462 -0.6775 1.8289 2.8265 33950POPC H12Y 1436 9.085 3.390 16.603 1.5568 1.0886 -1.5460 33950POPC C313 1437 8.992 3.189 16.590 0.0472 -0.1060 -0.3154 33950POPC H13X 1438 8.986 3.116 16.507 -1.4139 0.6684 -0.9377 33950POPC H13Y 1439 8.891 3.218 16.627 0.9774 1.9704 0.7490 33950POPC C314 1440 9.066 3.139 16.712 -0.5855 0.5486 0.4970 33950POPC H14X 1441 9.089 3.221 16.784 1.8891 0.4375 -0.0882 33950POPC H14Y 1442 9.167 3.098 16.686 -1.1770 -0.7992 0.2103 33950POPC C315 1443 8.994 3.024 16.783 -0.4726 0.1112 -0.3688 33950POPC H15X 1444 8.970 2.947 16.706 0.6616 -1.8461 1.1432 33950POPC H15Y 1445 8.898 3.057 16.828 0.5083 0.2671 1.7341 33950POPC C316 1446 9.065 2.960 16.904 -0.2370 1.1105 0.1544 33950POPC H16X 1447 9.163 2.919 16.872 -0.4652 -2.2829 3.2036 33950POPC H16Y 1448 9.012 2.874 16.951 1.3213 -0.6305 -1.1082 33950POPC H16Z 1449 9.078 3.040 16.980 -3.1801 0.1378 1.8299 33951POPC N 1450 3.373 9.996 14.729 -0.5833 0.1019 -0.2731 33951POPC C12 1451 3.433 10.032 14.866 -0.0763 -0.0557 -0.3405 33951POPC H12A 1452 3.518 10.093 14.841 -1.3607 0.8775 -2.7999 33951POPC H12B 1453 3.484 9.946 14.906 1.2913 1.2875 0.8985 33951POPC C13 1454 3.334 10.113 14.646 -0.3910 0.8072 -0.4584 33951POPC H13A 1455 3.420 10.163 14.605 0.1150 1.4581 1.3084 33951POPC H13B 1456 3.282 10.074 14.560 1.8668 -2.5676 -0.4848 33951POPC H13C 1457 3.280 10.184 14.707 3.4300 1.7771 2.1466 33951POPC C14 1458 3.485 9.922 14.661 -0.3373 0.0769 0.4365 33951POPC H14A 1459 3.563 9.988 14.626 0.5306 -0.7715 0.7225 33951POPC H14B 1460 3.534 9.852 14.728 -0.6088 1.7500 2.4961 33951POPC H14C 1461 3.434 9.886 14.573 -0.3049 1.1666 -0.0381 33951POPC C15 1462 3.257 9.902 14.755 -0.2614 -0.4865 0.0804 33951POPC H15A 1463 3.229 9.873 14.655 -0.6319 0.4790 -0.0992 33951POPC H15B 1464 3.182 9.957 14.809 -0.1479 -0.6778 0.4359 33951POPC H15C 1465 3.302 9.821 14.812 0.2878 0.1320 0.5410 33951POPC C11 1466 3.349 10.090 14.975 0.3322 -0.3684 -0.8702 33951POPC H11A 1467 3.410 10.107 15.066 -0.9328 -1.7936 0.2867 33951POPC H11B 1468 3.264 10.027 15.007 0.6667 -0.3595 0.0505 33951POPC P 1469 3.349 10.353 14.939 -0.6175 -0.0092 -0.0933 33951POPC O13 1470 3.247 10.436 14.884 -0.2126 0.2735 -0.2199 33951POPC O14 1471 3.480 10.359 14.871 -0.6940 -0.2810 -0.7032 33951POPC O12 1472 3.293 10.207 14.935 -0.8698 0.1167 -0.3307 33951POPC O11 1473 3.361 10.384 15.095 -0.2140 0.0290 0.3956 33951POPC C1 1474 3.241 10.400 15.172 -0.3393 0.3576 -0.3322 33951POPC HA 1475 3.177 10.312 15.148 -1.8310 0.9113 1.4035 33951POPC HB 1476 3.181 10.489 15.144 -0.5742 0.6280 0.9632 33951POPC C2 1477 3.263 10.425 15.328 0.0883 -0.1838 0.2426 33951POPC HS 1478 3.164 10.457 15.367 -0.8975 0.4069 -2.4911 33951POPC O21 1479 3.356 10.532 15.360 0.3549 0.2137 0.2854 33951POPC C21 1480 3.344 10.652 15.309 -0.4522 -0.0269 -0.3099 33951POPC O22 1481 3.254 10.693 15.241 -0.2683 -0.2138 0.2196 33951POPC C22 1482 3.463 10.739 15.352 -0.0809 -0.1116 -0.8336 33951POPC H2R 1483 3.470 10.824 15.280 0.4268 0.5247 -0.0528 33951POPC H2S 1484 3.561 10.687 15.351 0.5877 1.1027 -1.0516 33951POPC C3 1485 3.299 10.289 15.395 0.2416 0.3406 -0.2841 33951POPC HX 1486 3.383 10.228 15.357 1.1274 -0.1385 2.2455 33951POPC HY 1487 3.206 10.231 15.376 -0.0355 0.9015 -0.7172 33951POPC O31 1488 3.303 10.306 15.538 0.3570 0.0859 -0.3745 33951POPC C31 1489 3.422 10.301 15.592 -0.8958 -0.3941 -0.5228 33951POPC O32 1490 3.527 10.301 15.533 -0.4956 -0.2890 -0.2142 33951POPC C32 1491 3.411 10.305 15.744 0.2089 -0.3531 -0.2737 33951POPC H2X 1492 3.315 10.352 15.776 1.6269 2.4364 0.1981 33951POPC H2Y 1493 3.489 10.373 15.783 1.0318 -1.3996 -0.0558 33951POPC C23 1494 3.433 10.789 15.496 -0.3185 0.1193 0.2793 33951POPC H3R 1495 3.328 10.824 15.505 -0.0073 0.9011 1.0646 33951POPC H3S 1496 3.499 10.878 15.509 -1.7086 1.3083 -0.5233 33951POPC C24 1497 3.457 10.685 15.606 -0.0782 0.0876 -0.7607 33951POPC H4R 1498 3.547 10.630 15.572 -0.9772 -0.4788 -2.3685 33951POPC H4S 1499 3.381 10.603 15.608 0.9139 -0.8599 1.2007 33951POPC C25 1500 3.468 10.740 15.745 -0.6738 0.3215 -0.5777 33951POPC H5R 1501 3.364 10.772 15.767 -0.9432 0.0066 -1.3758 33951POPC H5S 1502 3.526 10.835 15.748 -0.1072 -0.0344 0.0827 33951POPC C26 1503 3.512 10.646 15.850 0.6633 0.6372 0.1348 33951POPC H6R 1504 3.595 10.583 15.811 0.9380 2.3391 -2.2143 33951POPC H6S 1505 3.431 10.575 15.878 1.1532 -0.0539 -0.1704 33951POPC C27 1506 3.567 10.718 15.979 0.3397 0.6667 0.2074 33951POPC H7R 1507 3.484 10.776 16.024 -0.3107 -0.3293 0.3098 33951POPC H7S 1508 3.640 10.791 15.936 0.7014 -0.2046 -0.6884 33951POPC C28 1509 3.623 10.631 16.090 -0.1000 0.2534 0.1241 33951POPC H8R 1510 3.690 10.555 16.045 2.6169 2.7816 -0.4228 33951POPC H8S 1511 3.536 10.572 16.127 0.5306 -1.1943 -0.6344 33951POPC C29 1512 3.688 10.709 16.194 0.7395 -0.5379 0.3468 33951POPC H91 1513 3.624 10.791 16.229 0.0266 -0.3914 -1.2043 33951POPC C210 1514 3.814 10.704 16.246 0.5307 0.1099 0.0174 33951POPC H101 1515 3.845 10.767 16.331 1.1474 -0.1936 0.0207 33951POPC C211 1516 3.925 10.603 16.211 0.1381 -0.9115 0.1362 33951POPC H11R 1517 3.883 10.517 16.155 2.2000 -1.4462 -0.6761 33951POPC H11S 1518 3.981 10.556 16.294 -0.4943 -0.9409 0.5506 33951POPC C212 1519 4.021 10.686 16.117 -0.2569 -0.2342 0.1439 33951POPC H12R 1520 4.073 10.766 16.173 -0.7331 -0.2916 0.6858 33951POPC H12S 1521 3.952 10.734 16.045 1.7588 1.1119 -0.9771 33951POPC C213 1522 4.122 10.591 16.053 -0.4962 -0.1423 0.2791 33951POPC H13R 1523 4.191 10.540 16.124 0.8324 1.3177 0.0750 33951POPC H13S 1524 4.191 10.651 15.991 -0.4462 -1.5761 -1.1338 33951POPC C214 1525 4.070 10.483 15.954 -0.4459 0.2769 -0.0517 33951POPC H14R 1526 3.994 10.422 16.005 -0.8530 -0.0777 -1.0565 33951POPC H14S 1527 4.148 10.408 15.927 0.2612 -0.0498 2.6359 33951POPC C215 1528 4.005 10.554 15.830 0.7633 -0.3379 0.2929 33951POPC H15R 1529 4.089 10.615 15.790 -0.5414 1.3917 0.0875 33951POPC H15S 1530 3.917 10.611 15.867 0.5417 1.2269 -2.4039 33951POPC C216 1531 3.975 10.452 15.717 -0.0372 0.1541 -0.7924 33951POPC H16R 1532 4.053 10.373 15.716 1.0508 1.1904 -2.9804 33951POPC H16S 1533 3.975 10.511 15.624 -0.3429 0.5288 -0.5566 33951POPC C217 1534 3.838 10.385 15.748 -0.0637 -0.4495 -0.2190 33951POPC H17R 1535 3.755 10.458 15.758 0.6374 0.2141 0.8863 33951POPC H17S 1536 3.862 10.331 15.842 0.7113 -0.5888 -0.4838 33951POPC C218 1537 3.801 10.281 15.647 -0.4784 -0.4029 -0.5485 33951POPC H18R 1538 3.777 10.331 15.551 -1.2328 1.5552 0.6198 33951POPC H18S 1539 3.716 10.221 15.685 -2.0188 1.8789 -0.1955 33951POPC H18T 1540 3.890 10.214 15.635 0.0861 0.1817 0.3010 33951POPC C33 1541 3.426 10.159 15.799 0.2017 0.0539 0.0035 33951POPC H3X 1542 3.382 10.143 15.900 4.0557 -1.5055 1.6302 33951POPC H3Y 1543 3.532 10.129 15.813 -0.3064 -1.3292 1.1227 33951POPC C34 1544 3.359 10.055 15.715 1.0536 0.3394 0.4869 33951POPC H4X 1545 3.425 10.041 15.627 -2.2106 3.1188 -2.6980 33951POPC H4Y 1546 3.262 10.098 15.682 1.2150 1.1172 0.9999 33951POPC C35 1547 3.340 9.922 15.787 -0.1091 0.0215 0.3772 33951POPC H5X 1548 3.282 9.853 15.721 0.3960 -2.5672 2.4823 33951POPC H5Y 1549 3.292 9.946 15.883 0.2197 0.2311 0.4903 33951POPC C36 1550 3.472 9.841 15.806 0.0861 -0.2719 -0.3212 33951POPC H6X 1551 3.554 9.901 15.850 0.7642 -0.9845 -0.5902 33951POPC H6Y 1552 3.509 9.812 15.705 0.8311 -2.4886 0.5286 33951POPC C37 1553 3.463 9.717 15.890 0.4930 -0.0644 -0.9621 33951POPC H7X 1554 3.566 9.675 15.888 -0.2883 -2.1816 0.2246 33951POPC H7Y 1555 3.395 9.643 15.842 1.7420 -1.1218 -1.1436 33951POPC C38 1556 3.432 9.740 16.036 0.8546 0.7594 -0.9588 33951POPC H8X 1557 3.347 9.811 16.045 -1.2648 -1.6378 -0.9423 33951POPC H8Y 1558 3.521 9.780 16.090 0.9073 0.7094 -1.0080 33951POPC C39 1559 3.382 9.621 16.121 -0.2224 -0.1302 -0.1248 33951POPC H9X 1560 3.446 9.530 16.125 0.5892 0.2510 -2.6508 33951POPC H9Y 1561 3.285 9.585 16.079 -1.1198 0.3666 1.4705 33951POPC C310 1562 3.343 9.678 16.264 -0.3268 0.7634 -0.0017 33951POPC H10X 1563 3.281 9.770 16.256 -0.8281 0.5409 1.1056 33951POPC H10Y 1564 3.435 9.711 16.315 -1.0756 1.8290 0.6970 33951POPC C311 1565 3.281 9.570 16.347 0.0719 0.0368 -0.2489 33951POPC H11X 1566 3.326 9.476 16.309 2.7870 1.0357 0.2863 33951POPC H11Y 1567 3.172 9.572 16.326 0.2000 -2.5609 -1.4971 33951POPC C312 1568 3.300 9.577 16.499 0.1127 -1.3040 0.3747 33951POPC H12X 1569 3.241 9.662 16.539 -2.3399 -1.2230 -2.9911 33951POPC H12Y 1570 3.406 9.572 16.532 -0.9203 1.8294 5.1218 33951POPC C313 1571 3.228 9.458 16.556 0.0862 -0.1157 0.7967 33951POPC H13X 1572 3.272 9.373 16.500 -0.5851 -0.8943 1.4352 33951POPC H13Y 1573 3.118 9.470 16.547 -0.0271 -0.6012 1.5029 33951POPC C314 1574 3.263 9.435 16.702 -0.7907 0.1385 0.1355 33951POPC H14X 1575 3.238 9.524 16.763 0.4279 -0.0104 0.9003 33951POPC H14Y 1576 3.372 9.420 16.718 -1.2404 -1.7068 1.8400 33951POPC C315 1577 3.196 9.308 16.765 0.5975 -0.9420 -0.4700 33951POPC H15X 1578 3.249 9.271 16.855 0.2706 2.3842 1.2402 33951POPC H15Y 1579 3.201 9.231 16.684 -0.9811 -0.2262 -1.2860 33951POPC C316 1580 3.052 9.340 16.801 -0.0134 0.0278 0.0502 33951POPC H16X 1581 2.995 9.383 16.715 -2.6861 2.0562 2.6417 33951POPC H16Y 1582 3.038 9.411 16.886 1.1223 0.3603 -0.0224 33951POPC H16Z 1583 2.993 9.248 16.819 -3.7225 2.1437 -0.2220 33952POPC N 1584 3.728 0.407 14.940 -0.2849 -0.3550 0.5157 33952POPC C12 1585 3.839 0.483 15.009 -0.0965 0.1849 0.1296 33952POPC H12A 1586 3.816 0.469 15.114 1.7482 0.5802 0.6230 33952POPC H12B 1587 3.841 0.588 14.987 3.3196 0.7467 2.2744 33952POPC C13 1588 3.746 0.402 14.794 0.2902 -0.4429 -0.8310 33952POPC H13A 1589 3.657 0.375 14.739 0.8522 2.2273 -3.3186 33952POPC H13B 1590 3.761 0.505 14.763 0.0183 -0.3387 -0.6171 33952POPC H13C 1591 3.832 0.342 14.766 -0.3337 -2.4247 1.2162 33952POPC C14 1592 3.727 0.272 14.998 0.3385 0.7414 -0.0843 33952POPC H14A 1593 3.659 0.205 14.947 0.0731 -0.3539 1.6451 33952POPC H14B 1594 3.826 0.231 15.008 -0.2544 -0.3148 1.7649 33952POPC H14C 1595 3.684 0.277 15.097 -1.9896 0.3559 -1.0122 33952POPC C15 1596 3.598 0.485 14.975 -0.5877 -0.5514 -0.2726 33952POPC H15A 1597 3.576 0.485 15.081 -2.3888 -1.7534 -0.6034 33952POPC H15B 1598 3.509 0.437 14.938 -0.8486 -0.3181 0.0471 33952POPC H15C 1599 3.595 0.586 14.938 -1.9589 -0.4074 0.1627 33952POPC C11 1600 3.977 0.431 14.981 -0.5588 -0.3798 0.1030 33952POPC H11A 1601 3.975 0.320 14.980 1.0505 -0.4535 -1.8378 33952POPC H11B 1602 4.049 0.463 15.058 -1.5059 1.3461 0.3289 33952POPC P 1603 4.027 0.630 14.814 0.3580 0.3347 -0.0624 33952POPC O13 1604 3.893 0.671 14.752 0.5159 0.0293 0.2378 33952POPC O14 1605 4.152 0.672 14.741 0.1650 0.0783 -0.3985 33952POPC O12 1606 4.026 0.474 14.851 -0.1409 -0.1638 -0.1988 33952POPC O11 1607 4.034 0.695 14.964 0.7071 -0.3833 0.1425 33952POPC C1 1608 4.021 0.838 14.969 0.9452 0.2841 0.3931 33952POPC HA 1609 3.914 0.864 14.951 0.3240 -1.7439 0.8670 33952POPC HB 1610 4.087 0.888 14.894 0.9162 -1.8988 -1.1841 33952POPC C2 1611 4.074 0.893 15.102 -0.1322 0.3044 -0.1686 33952POPC HS 1612 4.183 0.875 15.103 -0.4549 -1.9806 -0.6838 33952POPC O21 1613 4.012 0.830 15.205 0.4424 0.1031 -0.2888 33952POPC C21 1614 4.061 0.720 15.252 -0.0087 -0.1184 -0.3694 33952POPC O22 1615 4.173 0.680 15.233 0.1203 0.5760 0.5545 33952POPC C22 1616 3.958 0.658 15.347 -1.0662 0.9104 0.2555 33952POPC H2R 1617 3.921 0.573 15.285 2.6534 -0.3198 -0.5468 33952POPC H2S 1618 3.877 0.727 15.378 -0.3632 1.1474 1.6421 33952POPC C3 1619 4.055 1.052 15.111 -0.4195 -0.1957 -0.1384 33952POPC HX 1620 3.947 1.072 15.126 -0.6256 -1.8761 0.9195 33952POPC HY 1621 4.089 1.091 15.013 0.9894 -0.4813 0.2089 33952POPC O31 1622 4.151 1.109 15.205 0.0824 0.2283 -0.5295 33952POPC C31 1623 4.105 1.161 15.319 0.6300 -0.6505 0.4356 33952POPC O32 1624 3.987 1.178 15.346 -0.1787 -0.1817 -0.0814 33952POPC C32 1625 4.230 1.201 15.400 0.0995 -0.8522 0.2336 33952POPC H2X 1626 4.319 1.194 15.334 0.8510 -0.5164 1.1702 33952POPC H2Y 1627 4.239 1.127 15.482 -1.1076 -1.6221 -0.3105 33952POPC C23 1628 4.016 0.597 15.475 -0.3002 -0.0692 -0.2880 33952POPC H3R 1629 4.091 0.519 15.449 -1.2063 -1.1515 0.2990 33952POPC H3S 1630 3.943 0.540 15.536 -1.0266 1.8301 0.7242 33952POPC C24 1631 4.093 0.695 15.577 -0.8319 0.0081 -0.7304 33952POPC H4R 1632 4.188 0.722 15.526 -0.1192 -0.8933 0.0915 33952POPC H4S 1633 4.117 0.636 15.668 -1.1334 -0.5974 -1.0362 33952POPC C25 1634 4.017 0.820 15.601 0.3782 -0.2211 -0.1340 33952POPC H5R 1635 3.909 0.798 15.614 -0.0365 1.1491 -1.1501 33952POPC H5S 1636 4.020 0.891 15.516 -1.0844 -0.1716 -0.1643 33952POPC C26 1637 4.048 0.893 15.733 0.2115 -0.9069 -0.7779 33952POPC H6R 1638 4.148 0.941 15.730 -0.7558 1.5721 1.9014 33952POPC H6S 1639 4.053 0.814 15.811 2.7920 -0.3974 -0.3474 33952POPC C27 1640 3.943 0.998 15.773 0.7709 -0.7656 0.0243 33952POPC H7R 1641 3.848 0.944 15.797 0.0960 1.3369 2.5830 33952POPC H7S 1642 3.942 1.075 15.693 2.4247 -0.0419 0.6749 33952POPC C28 1643 3.991 1.068 15.896 -0.8409 -0.9021 -0.2110 33952POPC H8R 1644 4.027 0.998 15.975 -0.4706 1.3918 1.7556 33952POPC H8S 1645 3.896 1.109 15.936 -1.3281 -1.5477 -0.6945 33952POPC C29 1646 4.083 1.186 15.867 0.6412 0.5781 0.2304 33952POPC H91 1647 4.067 1.254 15.782 1.9158 2.2488 1.2776 33952POPC C210 1648 4.183 1.216 15.945 -0.3544 0.1693 0.2075 33952POPC H101 1649 4.236 1.301 15.899 0.3820 -1.6220 -2.5188 33952POPC C211 1650 4.238 1.146 16.070 0.3285 -0.2926 -0.1503 33952POPC H11R 1651 4.341 1.188 16.073 -0.5226 1.9242 0.0280 33952POPC H11S 1652 4.239 1.037 16.049 -0.0541 -0.0361 -1.6216 33952POPC C212 1653 4.169 1.177 16.203 -0.6389 0.6826 -0.2439 33952POPC H12R 1654 4.231 1.137 16.286 0.1019 -0.0326 -1.1108 33952POPC H12S 1655 4.077 1.116 16.205 0.0030 -0.2953 0.0734 33952POPC C213 1656 4.149 1.319 16.234 0.6618 0.7122 0.7185 33952POPC H13R 1657 4.110 1.385 16.153 -0.9833 0.5006 1.2840 33952POPC H13S 1658 4.246 1.369 16.255 1.5839 0.4216 -2.4103 33952POPC C214 1659 4.053 1.329 16.353 -0.6409 -0.0929 0.4545 33952POPC H14R 1660 4.101 1.273 16.437 1.4479 -1.5056 -1.5561 33952POPC H14S 1661 3.962 1.269 16.333 -0.4256 -0.7112 1.2447 33952POPC C215 1662 4.005 1.474 16.389 -0.0739 -0.1629 -0.4863 33952POPC H15R 1663 3.957 1.530 16.306 0.7576 0.6479 -0.4415 33952POPC H15S 1664 4.101 1.525 16.416 -0.8169 0.9637 0.1192 33952POPC C216 1665 3.911 1.491 16.513 -0.3717 -0.3438 0.4689 33952POPC H16R 1666 3.955 1.454 16.608 -1.5178 -0.7589 0.8470 33952POPC H16S 1667 3.816 1.435 16.497 -1.1018 1.0271 -0.2009 33952POPC C217 1668 3.883 1.643 16.532 -0.6433 -0.0096 0.1790 33952POPC H17R 1669 3.838 1.697 16.446 2.5271 1.7742 -0.5258 33952POPC H17S 1670 3.980 1.694 16.555 -0.0014 -1.2421 0.3000 33952POPC C218 1671 3.797 1.663 16.656 -0.1203 -0.1633 0.8295 33952POPC H18R 1672 3.867 1.644 16.740 0.4881 1.1616 0.6485 33952POPC H18S 1673 3.712 1.591 16.650 1.1849 -1.6346 -3.2379 33952POPC H18T 1674 3.762 1.769 16.656 1.6665 0.4650 -0.2795 33952POPC C33 1675 4.218 1.345 15.445 -0.1472 0.0898 -0.1173 33952POPC H3X 1676 4.134 1.359 15.517 1.3850 -0.5910 1.8724 33952POPC H3Y 1677 4.216 1.402 15.349 0.9434 -0.5888 -0.5655 33952POPC C34 1678 4.342 1.378 15.526 -0.8778 -0.4458 -0.0422 33952POPC H4X 1679 4.434 1.343 15.475 0.1101 -1.0245 2.0283 33952POPC H4Y 1680 4.336 1.331 15.627 -0.8693 -0.5304 -0.0815 33952POPC C35 1681 4.353 1.528 15.562 0.2863 0.5765 -0.8434 33952POPC H5X 1682 4.258 1.561 15.608 0.6272 2.1445 -1.1810 33952POPC H5Y 1683 4.361 1.592 15.471 0.8941 -1.2765 -2.1650 33952POPC C36 1684 4.456 1.559 15.672 -0.2399 0.2626 -0.0898 33952POPC H6X 1685 4.472 1.669 15.677 1.7404 -0.0262 1.3067 33952POPC H6Y 1686 4.555 1.519 15.640 -0.9835 -0.9974 -0.8863 33952POPC C37 1687 4.404 1.524 15.813 0.7429 -0.2031 0.7862 33952POPC H7X 1688 4.385 1.415 15.816 -0.2835 -0.0885 -0.5378 33952POPC H7Y 1689 4.306 1.576 15.810 0.8126 -0.0256 1.4028 33952POPC C38 1690 4.495 1.566 15.919 -0.5028 -0.0979 -0.1582 33952POPC H8X 1691 4.511 1.675 15.905 -0.2505 -0.2257 -0.8982 33952POPC H8Y 1692 4.597 1.523 15.908 -0.6247 -0.2152 -0.8569 33952POPC C39 1693 4.417 1.558 16.047 -0.0160 0.1025 0.0620 33952POPC H9X 1694 4.414 1.454 16.086 -2.8801 -0.8219 -2.3099 33952POPC H9Y 1695 4.317 1.604 16.033 0.5026 1.9425 1.8793 33952POPC C310 1696 4.479 1.635 16.163 0.8047 -0.0232 0.3067 33952POPC H10X 1697 4.480 1.741 16.129 -0.0385 0.0842 0.6050 33952POPC H10Y 1698 4.585 1.609 16.183 0.1425 -1.2184 2.5264 33952POPC C311 1699 4.399 1.637 16.293 0.3123 0.2922 0.1051 33952POPC H11X 1700 4.380 1.533 16.325 -3.7572 1.0200 0.5491 33952POPC H11Y 1701 4.299 1.685 16.291 -0.3073 -0.9676 -0.1591 33952POPC C312 1702 4.468 1.696 16.413 0.0368 -0.8342 0.4780 33952POPC H12X 1703 4.488 1.800 16.378 -0.5920 -1.2362 -1.1509 33952POPC H12Y 1704 4.562 1.640 16.435 0.9893 0.0542 -1.0954 33952POPC C313 1705 4.378 1.703 16.536 0.1027 0.9185 0.0766 33952POPC H13X 1706 4.284 1.760 16.516 -0.8562 -0.8488 -0.6663 33952POPC H13Y 1707 4.446 1.745 16.614 0.3081 0.1335 0.3251 33952POPC C314 1708 4.329 1.572 16.605 -0.3784 -0.4553 -0.0791 33952POPC H14X 1709 4.401 1.488 16.589 -0.3594 -0.4318 -0.1141 33952POPC H14Y 1710 4.235 1.536 16.557 -0.9958 1.0347 -0.0312 33952POPC C315 1711 4.330 1.585 16.760 0.2757 0.2107 -0.0875 33952POPC H15X 1712 4.432 1.614 16.791 -0.6139 0.6942 2.7619 33952POPC H15Y 1713 4.305 1.480 16.787 1.7203 0.1025 0.9387 33952POPC C316 1714 4.227 1.674 16.826 0.3275 -0.6026 0.0195 33952POPC H16X 1715 4.253 1.779 16.802 0.2342 -0.9477 -1.7307 33952POPC H16Y 1716 4.231 1.676 16.937 1.8542 1.0867 -0.0219 33952POPC H16Z 1717 4.130 1.662 16.772 1.0338 0.4322 -1.5522 33953POPC N 1718 6.336 11.405 14.920 -0.2023 0.1428 -0.4131 33953POPC C12 1719 6.349 11.294 15.030 -0.6413 -0.6137 -0.6269 33953POPC H12A 1720 6.371 11.198 14.985 3.1556 -0.1101 -0.0993 33953POPC H12B 1721 6.250 11.291 15.074 -0.7545 -3.7733 -0.8695 33953POPC C13 1722 6.322 11.546 14.965 0.2709 -0.1241 -0.0947 33953POPC H13A 1723 6.227 11.564 15.013 0.6513 -0.1570 0.6935 33953POPC H13B 1724 6.397 11.573 15.038 1.2113 -2.1910 -0.2028 33953POPC H13C 1725 6.337 11.619 14.887 -1.6564 1.3866 0.8732 33953POPC C14 1726 6.467 11.392 14.840 1.2893 -0.5505 -0.1148 33953POPC H14A 1727 6.468 11.296 14.791 0.9144 0.3399 -1.9377 33953POPC H14B 1728 6.470 11.460 14.757 -1.0903 -0.0778 0.1110 33953POPC H14C 1729 6.553 11.397 14.905 2.2255 -0.3123 -1.3349 33953POPC C15 1730 6.219 11.377 14.832 -0.4753 0.2598 -0.7606 33953POPC H15A 1731 6.215 11.278 14.791 -2.3619 -0.7210 1.5316 33953POPC H15B 1732 6.206 11.455 14.758 -2.0978 1.4278 0.6589 33953POPC H15C 1733 6.126 11.377 14.888 -0.6571 -2.5497 -0.9180 33953POPC C11 1734 6.459 11.301 15.141 -0.0703 0.4952 0.2921 33953POPC H11A 1735 6.441 11.210 15.201 -2.5895 -0.8119 -2.1962 33953POPC H11B 1736 6.440 11.397 15.195 -0.8366 1.1714 -1.1239 33953POPC P 1737 6.674 11.174 15.038 0.2564 0.1806 0.3638 33953POPC O13 1738 6.786 11.229 14.952 0.3354 -0.5683 -0.0317 33953POPC O14 1739 6.588 11.073 14.978 0.3630 -0.7010 -0.4457 33953POPC O12 1740 6.592 11.300 15.080 0.0836 0.1098 -0.5055 33953POPC O11 1741 6.728 11.115 15.167 -0.5861 -0.3586 0.3450 33953POPC C1 1742 6.836 11.176 15.241 -0.0564 0.2938 -0.2061 33953POPC HA 1743 6.853 11.280 15.207 -1.5786 0.6538 0.0569 33953POPC HB 1744 6.936 11.128 15.246 -1.0108 -2.1333 -2.4065 33953POPC C2 1745 6.799 11.181 15.396 0.2780 -0.7105 0.0016 33953POPC HS 1746 6.860 11.268 15.430 2.2015 -2.3094 0.8252 33953POPC O21 1747 6.841 11.063 15.468 -0.4915 -0.1489 0.5726 33953POPC C21 1748 6.966 11.064 15.510 0.2067 -0.3965 0.0275 33953POPC O22 1749 7.040 11.162 15.513 0.2026 -0.6241 -0.2945 33953POPC C22 1750 6.989 10.921 15.572 -0.0854 0.2575 -0.1247 33953POPC H2R 1751 7.098 10.898 15.571 -0.2884 -1.8027 3.7760 33953POPC H2S 1752 6.942 10.843 15.509 0.2612 -0.6466 0.7052 33953POPC C3 1753 6.652 11.222 15.423 0.2388 0.7575 0.0362 33953POPC HX 1754 6.581 11.147 15.382 0.9982 0.1914 -0.2598 33953POPC HY 1755 6.640 11.320 15.372 0.4306 0.2573 -0.9797 33953POPC O31 1756 6.633 11.243 15.564 0.0928 0.3396 -0.5325 33953POPC C31 1757 6.505 11.294 15.588 -0.7570 -0.1176 -0.4894 33953POPC O32 1758 6.423 11.298 15.503 -0.2984 -0.0202 0.4334 33953POPC C32 1759 6.496 11.344 15.728 0.3020 0.0001 0.5728 33953POPC H2X 1760 6.561 11.434 15.734 1.0101 -0.3721 -1.2096 33953POPC H2Y 1761 6.529 11.261 15.794 -0.8116 -1.1330 -0.2500 33953POPC C23 1762 6.948 10.910 15.725 -1.2183 -0.5236 0.3012 33953POPC H3R 1763 6.838 10.920 15.740 -1.2031 0.7645 -0.2572 33953POPC H3S 1764 6.987 11.002 15.775 -2.0009 -0.5920 1.0663 33953POPC C24 1765 7.009 10.791 15.800 0.3253 -0.0383 0.1008 33953POPC H4R 1766 7.120 10.788 15.808 0.3946 -1.7231 -1.0236 33953POPC H4S 1767 6.984 10.689 15.764 1.7605 -1.8189 3.6492 33953POPC C25 1768 6.960 10.790 15.945 0.0403 -0.4949 0.2733 33953POPC H5R 1769 6.850 10.775 15.949 -0.4470 1.7235 -2.0691 33953POPC H5S 1770 6.971 10.888 15.995 1.0516 -0.6436 0.3692 33953POPC C26 1771 7.040 10.696 16.032 0.1976 -0.5324 -0.8533 33953POPC H6R 1772 7.016 10.724 16.136 2.5808 2.8828 -1.0648 33953POPC H6S 1773 7.150 10.709 16.016 0.0809 -0.7959 -2.0327 33953POPC C27 1774 6.996 10.555 16.017 0.0317 0.0368 0.1586 33953POPC H7R 1775 7.012 10.513 15.915 -0.7050 -1.5270 0.6488 33953POPC H7S 1776 6.888 10.556 16.042 -0.1958 1.7777 -0.7785 33953POPC C28 1777 7.072 10.456 16.109 -0.2413 -0.4940 0.7809 33953POPC H8R 1778 7.085 10.505 16.208 -0.0014 -0.1471 0.5764 33953POPC H8S 1779 7.173 10.437 16.069 0.6849 -1.0306 3.1993 33953POPC C29 1780 7.006 10.318 16.109 0.1168 1.1084 0.4941 33953POPC H91 1781 7.037 10.249 16.029 0.8319 1.2713 0.6314 33953POPC C210 1782 6.920 10.260 16.192 0.2777 -0.2858 0.3486 33953POPC H101 1783 6.884 10.160 16.163 1.3014 -0.3647 -0.7422 33953POPC C211 1784 6.872 10.325 16.318 -0.2324 -0.1963 0.0367 33953POPC H11R 1785 6.911 10.428 16.328 1.1221 -0.5996 -0.8362 33953POPC H11S 1786 6.921 10.276 16.404 0.6250 -1.0295 -0.8913 33953POPC C212 1787 6.720 10.348 16.338 -0.4375 -0.7790 0.1124 33953POPC H12R 1788 6.689 10.440 16.284 0.6835 -0.0578 0.6508 33953POPC H12S 1789 6.726 10.373 16.446 2.8202 0.6487 -0.2941 33953POPC C213 1790 6.628 10.229 16.321 -0.2735 -0.3124 0.0602 33953POPC H13R 1791 6.669 10.151 16.389 2.8054 0.8316 -0.3399 33953POPC H13S 1792 6.633 10.199 16.214 -1.5748 -3.0536 0.6725 33953POPC C214 1793 6.483 10.263 16.346 0.7813 0.6224 0.2784 33953POPC H14R 1794 6.418 10.179 16.316 2.4509 -0.2566 -1.0468 33953POPC H14S 1795 6.474 10.356 16.287 0.2277 0.4184 0.0401 33953POPC C215 1796 6.454 10.290 16.498 -0.1206 -0.0383 0.3069 33953POPC H15R 1797 6.355 10.338 16.515 -0.1383 1.0514 -2.3916 33953POPC H15S 1798 6.525 10.364 16.542 -0.0481 1.5254 -2.2518 33953POPC C216 1799 6.455 10.151 16.572 0.1173 -0.1724 -0.0378 33953POPC H16R 1800 6.536 10.086 16.530 0.5867 0.6832 -0.4990 33953POPC H16S 1801 6.362 10.099 16.543 1.1194 -0.8186 -2.3399 33953POPC C217 1802 6.475 10.173 16.726 -0.1049 -0.2515 0.2337 33953POPC H17R 1803 6.572 10.224 16.746 -0.2946 0.4342 -0.5229 33953POPC H17S 1804 6.475 10.075 16.779 0.8843 -0.3142 0.1356 33953POPC C218 1805 6.373 10.261 16.789 0.2601 -0.4460 -0.7254 33953POPC H18R 1806 6.405 10.298 16.889 -0.8469 -0.0952 -0.4905 33953POPC H18S 1807 6.276 10.212 16.809 0.0532 0.1903 -0.1272 33953POPC H18T 1808 6.360 10.354 16.729 2.2674 -1.6003 -3.1919 33953POPC C33 1809 6.359 11.406 15.768 0.4809 0.1637 -0.2394 33953POPC H3X 1810 6.277 11.330 15.762 0.9422 -0.2294 -2.7853 33953POPC H3Y 1811 6.339 11.495 15.705 -0.9882 1.0020 1.3266 33953POPC C34 1812 6.366 11.459 15.914 0.0140 -0.0428 0.2055 33953POPC H4X 1813 6.270 11.512 15.935 -0.3910 -1.5021 2.2969 33953POPC H4Y 1814 6.436 11.546 15.917 -1.9233 1.6017 0.1302 33953POPC C35 1815 6.401 11.363 16.021 0.8845 0.4043 0.2019 33953POPC H5X 1816 6.495 11.306 16.002 0.0420 -0.4988 -1.4541 33953POPC H5Y 1817 6.326 11.281 16.024 0.9731 0.3476 1.0888 33953POPC C36 1818 6.396 11.432 16.156 -0.4554 0.5192 0.4279 33953POPC H6X 1819 6.294 11.475 16.155 -2.1333 -2.9550 2.0175 33953POPC H6Y 1820 6.465 11.518 16.164 -1.1654 1.1503 -0.0822 33953POPC C37 1821 6.411 11.342 16.274 0.2472 -0.1805 -0.3047 33953POPC H7X 1822 6.400 11.408 16.363 1.8728 -1.8774 1.2401 33953POPC H7Y 1823 6.507 11.287 16.271 0.0203 -0.5700 -3.0818 33953POPC C38 1824 6.294 11.249 16.292 -0.5368 0.4810 0.1507 33953POPC H8X 1825 6.288 11.184 16.202 -0.0015 1.9559 -0.9968 33953POPC H8Y 1826 6.205 11.315 16.287 -0.3345 0.7471 0.0901 33953POPC C39 1827 6.302 11.174 16.426 0.3759 -0.6320 0.3372 33953POPC H9X 1828 6.323 11.231 16.519 -0.0019 -3.0031 1.9651 33953POPC H9Y 1829 6.380 11.096 16.435 0.5621 -0.6993 -1.5386 33953POPC C310 1830 6.173 11.087 16.435 0.2476 -0.1228 -0.7775 33953POPC H10X 1831 6.160 11.034 16.338 0.9146 -0.1406 -0.8634 33953POPC H10Y 1832 6.084 11.147 16.462 1.2230 0.3262 1.6977 33953POPC C311 1833 6.183 10.978 16.542 -0.0301 -0.2349 -0.5095 33953POPC H11X 1834 6.199 11.025 16.642 0.5351 -0.6960 -0.3792 33953POPC H11Y 1835 6.268 10.911 16.518 -0.3380 0.0365 -2.5039 33953POPC C312 1836 6.059 10.888 16.533 0.3978 0.9918 -0.4090 33953POPC H12X 1837 6.073 10.796 16.593 -0.5753 -0.6385 -2.5444 33953POPC H12Y 1838 6.060 10.849 16.429 -1.0122 -0.4877 0.0960 33953POPC C313 1839 5.924 10.957 16.569 0.1729 -0.1850 0.1171 33953POPC H13X 1840 5.841 10.887 16.595 0.1445 0.6885 2.7328 33953POPC H13Y 1841 5.897 11.025 16.485 0.6196 1.8020 1.4922 33953POPC C314 1842 5.935 11.043 16.694 -0.2366 0.1588 0.6121 33953POPC H14X 1843 5.998 11.133 16.681 -1.2990 1.1196 1.8061 33953POPC H14Y 1844 5.988 10.985 16.773 0.2221 -0.4697 -0.1440 33953POPC C315 1845 5.792 11.083 16.751 -0.0930 -1.1241 -0.0869 33953POPC H15X 1846 5.728 10.994 16.769 -2.1135 0.2481 -0.1491 33953POPC H15Y 1847 5.740 11.130 16.665 1.5309 0.1247 -0.4186 33953POPC C316 1848 5.798 11.161 16.886 -0.9903 0.5388 -0.3343 33953POPC H16X 1849 5.882 11.233 16.883 0.4465 -1.0937 -1.6253 33953POPC H16Y 1850 5.819 11.089 16.968 -2.8112 0.2995 -0.0338 33953POPC H16Z 1851 5.708 11.218 16.917 0.2569 1.6399 1.4201 33954POPC N 1852 11.028 4.148 14.498 -0.2815 0.0035 0.0508 33954POPC C12 1853 11.154 4.185 14.573 0.0369 0.7609 0.4804 33954POPC H12A 1854 11.141 4.283 14.615 1.6378 -0.1275 3.3274 33954POPC H12B 1855 11.242 4.187 14.510 -0.6945 0.7038 -0.5871 33954POPC C13 1856 11.028 4.006 14.442 0.7251 -0.6232 -0.1878 33954POPC H13A 1857 11.084 3.996 14.351 0.1699 -2.1001 -0.4102 33954POPC H13B 1858 11.063 3.932 14.513 0.0468 -1.2605 -0.4911 33954POPC H13C 1859 10.928 3.983 14.406 0.3764 0.4595 0.0532 33954POPC C14 1860 10.913 4.173 14.594 -0.0943 0.0160 0.4859 33954POPC H14A 1861 10.911 4.277 14.623 0.9636 0.4760 -1.0155 33954POPC H14B 1862 10.814 4.142 14.564 0.4615 -0.5342 -0.8472 33954POPC H14C 1863 10.935 4.119 14.685 -0.3128 -0.5931 0.1831 33954POPC C15 1864 11.006 4.240 14.385 -0.4840 -0.1696 0.0707 33954POPC H15A 1865 10.997 4.345 14.407 0.2752 0.7640 -3.4635 33954POPC H15B 1866 10.908 4.220 14.345 -0.4107 2.0144 -1.3183 33954POPC H15C 1867 11.091 4.230 14.319 -1.3771 0.4801 -1.2034 33954POPC C11 1868 11.186 4.086 14.695 -0.3794 0.9666 0.5934 33954POPC H11A 1869 11.295 4.096 14.717 -0.7388 -0.2593 3.3553 33954POPC H11B 1870 11.171 3.981 14.664 0.5527 0.7702 0.7884 33954POPC P 1871 11.146 4.197 14.923 -0.1840 -0.5414 0.3085 33954POPC O13 1872 11.025 4.219 15.007 -0.2353 0.7702 0.1437 33954POPC O14 1873 11.197 4.320 14.855 0.7827 0.3926 -0.5673 33954POPC O12 1874 11.103 4.097 14.809 -0.2434 -0.2030 0.8469 33954POPC O11 1875 11.262 4.125 15.007 0.5076 0.6670 -0.4995 33954POPC C1 1876 11.270 3.981 15.026 0.4578 0.1825 0.0963 33954POPC HA 1877 11.338 3.934 14.952 0.4027 1.9228 -1.1334 33954POPC HB 1878 11.167 3.939 15.031 0.9198 -0.8397 1.2975 33954POPC C2 1879 11.339 3.955 15.160 0.7787 -0.6667 0.2370 33954POPC HS 1880 11.369 3.849 15.171 0.3090 -0.9215 -0.7670 33954POPC O21 1881 11.241 3.988 15.264 -0.0994 -0.4752 -0.7033 33954POPC C21 1882 11.176 3.876 15.321 0.2830 0.3098 -0.1079 33954POPC O22 1883 11.199 3.764 15.294 0.4210 -0.3745 0.2811 33954POPC C22 1884 11.075 3.917 15.428 -0.1801 0.4235 -0.5425 33954POPC H2R 1885 10.990 3.968 15.377 -0.3295 0.4060 -0.3121 33954POPC H2S 1886 11.127 3.984 15.499 0.8440 -2.0585 1.1678 33954POPC C3 1887 11.470 4.029 15.169 -0.3286 -0.4296 0.7664 33954POPC HX 1888 11.438 4.135 15.158 0.8497 -0.1180 0.2030 33954POPC HY 1889 11.528 4.008 15.077 -0.2993 0.0002 0.6855 33954POPC O31 1890 11.544 3.998 15.290 -0.5836 -0.6934 0.2435 33954POPC C31 1891 11.513 4.077 15.394 -0.2532 0.6750 0.1192 33954POPC O32 1892 11.440 4.172 15.404 0.4114 0.3402 0.2252 33954POPC C32 1893 11.606 4.021 15.513 -0.9120 0.5369 0.7854 33954POPC H2X 1894 11.613 4.102 15.588 -0.8460 -0.6196 2.0671 33954POPC H2Y 1895 11.705 3.998 15.468 -0.9356 0.4885 0.7573 33954POPC C23 1896 11.005 3.791 15.490 -0.3130 -0.2677 -0.4177 33954POPC H3R 1897 11.074 3.732 15.554 -0.3089 -0.6630 -0.7831 33954POPC H3S 1898 10.978 3.723 15.406 -0.3476 -1.6561 0.6833 33954POPC C24 1899 10.879 3.815 15.567 -0.1206 0.5256 -0.1262 33954POPC H4R 1900 10.818 3.866 15.490 -0.8675 -1.4742 -0.9433 33954POPC H4S 1901 10.892 3.889 15.649 -0.2444 -1.2455 1.5631 33954POPC C25 1902 10.800 3.686 15.609 -0.5105 -0.2149 -0.2250 33954POPC H5R 1903 10.864 3.635 15.685 0.1629 0.4392 -0.3439 33954POPC H5S 1904 10.795 3.609 15.528 0.4588 -1.8757 1.2158 33954POPC C26 1905 10.669 3.714 15.683 0.3435 -0.7418 0.0262 33954POPC H6R 1906 10.603 3.625 15.689 0.8118 -1.1097 -0.1779 33954POPC H6S 1907 10.609 3.797 15.640 -0.3064 -0.3713 1.5904 33954POPC C27 1908 10.699 3.756 15.823 -0.3270 -0.3938 -0.1453 33954POPC H7R 1909 10.782 3.829 15.808 0.0277 -0.3806 1.6442 33954POPC H7S 1910 10.755 3.681 15.882 1.2742 -0.7579 -2.0657 33954POPC C28 1911 10.580 3.803 15.905 -0.2628 0.3793 -0.0067 33954POPC H8R 1912 10.507 3.720 15.904 -0.5845 0.6055 -2.3867 33954POPC H8S 1913 10.537 3.894 15.859 1.2730 1.6411 0.9202 33954POPC C29 1914 10.610 3.845 16.049 -0.0635 0.0970 0.4207 33954POPC H91 1915 10.620 3.951 16.076 0.7752 0.2488 -0.4247 33954POPC C210 1916 10.637 3.764 16.153 -0.5176 -0.3363 -0.2825 33954POPC H101 1917 10.686 3.811 16.240 1.7833 1.3266 -2.3471 33954POPC C211 1918 10.635 3.606 16.164 0.1416 -1.4974 0.1343 33954POPC H11R 1919 10.602 3.554 16.071 0.1305 -1.5586 0.1728 33954POPC H11S 1920 10.566 3.577 16.245 -1.0907 -0.5130 -0.5232 33954POPC C212 1921 10.781 3.551 16.196 -0.0166 -0.1763 -0.5264 33954POPC H12R 1922 10.838 3.576 16.104 0.1944 0.9565 -0.1115 33954POPC H12S 1923 10.784 3.441 16.205 -0.2377 -0.1063 0.4808 33954POPC C213 1924 10.845 3.602 16.323 -0.4012 0.1853 -0.5960 33954POPC H13R 1925 10.882 3.704 16.298 -2.3251 1.1930 0.4023 33954POPC H13S 1926 10.931 3.533 16.338 1.3473 2.3234 -0.1504 33954POPC C214 1927 10.765 3.587 16.447 0.2826 0.0369 0.0261 33954POPC H14R 1928 10.691 3.504 16.455 0.0079 0.3520 0.8410 33954POPC H14S 1929 10.699 3.674 16.465 -1.1663 -0.7805 -1.1107 33954POPC C215 1930 10.858 3.577 16.571 0.2350 0.7763 0.0017 33954POPC H15R 1931 10.927 3.491 16.571 -1.5372 -0.8734 3.3109 33954POPC H15S 1932 10.797 3.552 16.661 -1.5152 -2.1050 -1.8495 33954POPC C216 1933 10.918 3.718 16.610 0.0364 0.4068 -0.1108 33954POPC H16R 1934 10.826 3.778 16.627 0.2227 0.8346 -0.5851 33954POPC H16S 1935 10.975 3.766 16.528 -1.2847 1.2617 -0.5583 33954POPC C217 1936 11.002 3.717 16.744 0.9252 0.3059 0.8967 33954POPC H17R 1937 11.087 3.788 16.753 2.0590 -0.9702 0.5690 33954POPC H17S 1938 11.045 3.615 16.735 0.4247 0.1609 -0.1104 33954POPC C218 1939 10.904 3.710 16.865 -0.7064 0.1105 0.1405 33954POPC H18R 1940 10.971 3.668 16.943 0.3305 2.2759 0.4882 33954POPC H18S 1941 10.819 3.640 16.848 -0.7070 -0.4011 1.9506 33954POPC H18T 1942 10.878 3.815 16.890 -0.9145 0.4679 -1.4623 33954POPC C33 1943 11.557 3.896 15.586 0.3290 -0.1365 -0.4531 33954POPC H3X 1944 11.647 3.831 15.600 -1.0059 -1.8563 0.5307 33954POPC H3Y 1945 11.493 3.829 15.526 2.5156 -1.7806 -1.0955 33954POPC C34 1946 11.513 3.918 15.729 -0.0847 0.1765 0.4540 33954POPC H4X 1947 11.488 3.817 15.768 2.2317 -0.0417 1.5674 33954POPC H4Y 1948 11.421 3.979 15.721 0.5378 0.9655 -1.3958 33954POPC C35 1949 11.603 3.996 15.824 -0.6640 -0.2116 -0.0536 33954POPC H5X 1950 11.607 4.105 15.804 2.0588 -0.1772 0.2875 33954POPC H5Y 1951 11.708 3.968 15.799 -0.6921 -1.4482 1.1309 33954POPC C36 1952 11.574 3.975 15.970 -0.1065 0.1208 0.3165 33954POPC H6X 1953 11.550 3.870 15.995 1.5033 -0.4302 -0.2976 33954POPC H6Y 1954 11.489 4.041 15.995 0.2932 0.0668 1.8929 33954POPC C37 1955 11.695 4.016 16.057 -0.3404 0.0219 -0.2858 33954POPC H7X 1956 11.750 4.108 16.026 0.9164 -0.7422 -0.4099 33954POPC H7Y 1957 11.779 3.943 16.056 0.1612 0.3164 3.5030 33954POPC C38 1958 11.651 4.044 16.201 -0.3131 0.0775 0.2992 33954POPC H8X 1959 11.574 3.973 16.237 -1.2054 0.8614 -0.0001 33954POPC H8Y 1960 11.605 4.145 16.191 -0.0042 0.0217 -2.4386 33954POPC C39 1961 11.764 4.063 16.302 1.2018 0.5864 0.2134 33954POPC H9X 1962 11.827 4.153 16.284 0.7384 0.9804 0.5324 33954POPC H9Y 1963 11.829 3.974 16.292 0.1337 -0.1311 -0.4578 33954POPC C310 1964 11.709 4.087 16.446 -0.8984 0.6636 -0.1997 33954POPC H10X 1965 11.807 4.095 16.498 0.5433 -0.6759 -2.5018 33954POPC H10Y 1966 11.645 4.007 16.488 1.9749 -1.6883 0.0583 33954POPC C311 1967 11.628 4.223 16.466 -0.2480 -0.5888 0.1949 33954POPC H11X 1968 11.527 4.207 16.423 -0.2277 0.2060 -0.1730 33954POPC H11Y 1969 11.684 4.302 16.410 -0.8180 -0.4625 -0.1988 33954POPC C312 1970 11.636 4.262 16.613 -0.3084 0.2487 -0.4914 33954POPC H12X 1971 11.739 4.264 16.654 0.2006 -1.8376 -1.4921 33954POPC H12Y 1972 11.583 4.193 16.683 -1.6138 3.7587 2.2483 33954POPC C313 1973 11.588 4.409 16.642 -0.6535 0.6470 0.7089 33954POPC H13X 1974 11.481 4.417 16.614 -0.1267 1.0031 -1.4189 33954POPC H13Y 1975 11.649 4.475 16.577 -1.2013 -0.5479 -1.0830 33954POPC C314 1976 11.591 4.471 16.785 -0.2524 -0.1246 -0.0770 33954POPC H14X 1977 11.690 4.440 16.824 -0.2040 0.0442 -0.0628 33954POPC H14Y 1978 11.521 4.413 16.850 -0.0129 0.6115 0.8587 33954POPC C315 1979 11.562 4.622 16.795 -0.5428 0.3997 -0.0491 33954POPC H15X 1980 11.552 4.662 16.898 0.6943 -0.7944 0.5482 33954POPC H15Y 1981 11.467 4.653 16.745 0.0601 0.8092 -0.9730 33954POPC C316 1982 11.669 4.705 16.731 -1.1030 -0.2012 -0.1141 33954POPC H16X 1983 11.660 4.724 16.621 -1.1675 -0.7835 -0.2150 33954POPC H16Y 1984 11.770 4.667 16.756 -0.7321 0.4428 -0.6047 33954POPC H16Z 1985 11.664 4.805 16.779 -1.5922 -0.5850 0.6583 33955POPC N 1986 10.750 3.636 15.136 0.1667 0.6458 0.0428 33955POPC C12 1987 10.705 3.522 15.224 0.0183 -0.6390 -0.0747 33955POPC H12A 1988 10.773 3.512 15.308 0.8196 1.5909 -0.3976 33955POPC H12B 1989 10.707 3.431 15.166 -1.1904 -1.0778 0.5323 33955POPC C13 1990 10.892 3.616 15.100 0.0657 -0.5892 0.0698 33955POPC H13A 1991 10.901 3.523 15.046 0.7955 -1.0590 0.9753 33955POPC H13B 1992 10.932 3.696 15.040 -0.4272 -0.0154 0.4979 33955POPC H13C 1993 10.958 3.609 15.185 0.7284 0.3541 -0.3532 33955POPC C14 1994 10.669 3.653 15.017 -0.0291 -0.7727 0.6334 33955POPC H14A 1995 10.689 3.750 14.974 -0.2012 -1.5424 -1.3217 33955POPC H14B 1996 10.690 3.582 14.938 0.2130 0.5444 -0.5246 33955POPC H14C 1997 10.564 3.649 15.042 -0.3971 0.6282 -0.5308 33955POPC C15 1998 10.736 3.762 15.216 -0.0302 0.3063 -0.0744 33955POPC H15A 1999 10.634 3.768 15.250 -0.2835 -1.3541 -0.4540 33955POPC H15B 2000 10.770 3.846 15.158 -0.3600 -0.7431 -1.8536 33955POPC H15C 2001 10.796 3.758 15.306 -0.4734 1.9574 0.3291 33955POPC C11 2002 10.561 3.528 15.297 -0.9474 0.7237 1.3789 33955POPC H11A 2003 10.554 3.622 15.356 0.1161 0.5473 1.8162 33955POPC H11B 2004 10.566 3.449 15.375 -4.4979 -2.1287 -0.9820 33955POPC P 2005 10.323 3.591 15.219 0.5196 0.3870 0.0075 33955POPC O13 2006 10.212 3.540 15.137 0.2146 0.4817 -0.7582 33955POPC O14 2007 10.369 3.726 15.188 -0.1406 -0.3984 -0.2121 33955POPC O12 2008 10.450 3.494 15.220 0.8260 0.1283 0.7737 33955POPC O11 2009 10.277 3.598 15.368 -0.5057 0.6743 0.2522 33955POPC C1 2010 10.198 3.488 15.427 -0.0158 -0.1145 -0.2237 33955POPC HA 2011 10.256 3.393 15.430 0.6113 0.2793 0.5993 33955POPC HB 2012 10.096 3.494 15.384 0.0073 2.2307 -0.0420 33955POPC C2 2013 10.184 3.499 15.584 0.2660 -0.8175 -0.2905 33955POPC HS 2014 10.171 3.395 15.619 -0.2323 -0.7009 -0.1243 33955POPC O21 2015 10.069 3.582 15.622 -0.1986 0.1837 0.6397 33955POPC C21 2016 9.952 3.521 15.638 -0.3541 0.0599 0.2861 33955POPC O22 2017 9.933 3.406 15.609 -0.0978 -0.0356 0.2457 33955POPC C22 2018 9.852 3.611 15.696 0.2392 0.2587 0.2697 33955POPC H2R 2019 9.802 3.660 15.609 -2.5949 0.3886 1.8607 33955POPC H2S 2020 9.888 3.694 15.761 0.0094 0.7495 -0.2174 33955POPC C3 2021 10.319 3.559 15.639 0.1752 -0.0313 -0.0660 33955POPC HX 2022 10.344 3.650 15.581 0.4828 0.6145 1.0564 33955POPC HY 2023 10.399 3.483 15.627 0.0354 -0.3359 0.8375 33955POPC O31 2024 10.308 3.589 15.779 -0.4727 -0.2288 -0.0753 33955POPC C31 2025 10.242 3.701 15.813 -0.1934 -0.0551 0.0625 33955POPC O32 2026 10.215 3.786 15.729 0.4726 -0.0780 -0.0971 33955POPC C32 2027 10.200 3.706 15.964 0.1032 0.0928 0.2201 33955POPC H2X 2028 10.262 3.639 16.028 -0.5426 0.3342 1.1255 33955POPC H2Y 2029 10.096 3.669 15.972 -0.5383 1.6334 -0.7888 33955POPC C23 2030 9.753 3.533 15.785 0.0600 0.1192 -0.4650 33955POPC H3R 2031 9.710 3.449 15.726 -4.7513 2.2014 -0.4432 33955POPC H3S 2032 9.661 3.595 15.789 -0.6799 -0.9541 -0.3471 33955POPC C24 2033 9.806 3.516 15.927 -0.0776 0.1378 -0.2420 33955POPC H4R 2034 9.909 3.476 15.917 0.4386 1.3943 -0.0555 33955POPC H4S 2035 9.739 3.443 15.979 -0.9679 0.6681 -0.6321 33955POPC C25 2036 9.805 3.634 16.022 0.1268 -0.2895 0.1736 33955POPC H5R 2037 9.701 3.670 16.036 0.6732 1.5397 -0.1813 33955POPC H5S 2038 9.845 3.725 15.972 0.4146 -0.7434 -0.4436 33955POPC C26 2039 9.867 3.599 16.158 0.2245 -1.0324 -0.2960 33955POPC H6R 2040 9.854 3.679 16.234 -1.0879 -2.0227 0.5767 33955POPC H6S 2041 9.976 3.581 16.150 0.1336 -1.0280 -1.7020 33955POPC C27 2042 9.825 3.461 16.223 -0.5926 -0.1682 -0.0738 33955POPC H7R 2043 9.887 3.384 16.174 0.5961 0.2497 0.7377 33955POPC H7S 2044 9.717 3.445 16.199 0.1342 -2.5150 -2.1207 33955POPC C28 2045 9.850 3.468 16.377 -0.5999 0.4776 0.0201 33955POPC H8R 2046 9.777 3.396 16.420 -0.3163 1.0741 1.5746 33955POPC H8S 2047 9.814 3.559 16.431 -2.4315 -0.6034 0.6893 33955POPC C29 2048 9.989 3.428 16.421 -0.5666 -0.5182 0.0717 33955POPC H91 2049 10.034 3.336 16.381 -0.1518 0.4833 -1.8688 33955POPC C210 2050 10.067 3.498 16.500 0.1044 -0.3026 -0.6160 33955POPC H101 2051 10.169 3.460 16.516 0.0320 -0.2678 -0.0367 33955POPC C211 2052 10.033 3.632 16.569 0.5262 0.3625 1.0615 33955POPC H11R 2053 9.961 3.603 16.648 -1.3133 -2.0247 -1.2663 33955POPC H11S 2054 9.998 3.706 16.494 -1.4534 -1.4475 0.0422 33955POPC C212 2055 10.146 3.697 16.628 -0.7493 0.2214 -0.5104 33955POPC H12R 2056 10.119 3.802 16.654 0.2026 -0.1382 2.2082 33955POPC H12S 2057 10.227 3.709 16.552 -0.6982 -0.3203 -0.5386 33955POPC C213 2058 10.198 3.633 16.758 0.2745 0.4065 0.0037 33955POPC H13R 2059 10.237 3.529 16.747 1.0739 0.8129 -1.1337 33955POPC H13S 2060 10.113 3.630 16.830 2.0285 -1.6576 2.1936 33955POPC C214 2061 10.294 3.724 16.832 -0.6838 -0.0583 0.5447 33955POPC H14R 2062 10.249 3.813 16.881 1.8567 1.1576 0.8441 33955POPC H14S 2063 10.381 3.761 16.775 -1.1509 1.2271 0.6327 33955POPC C215 2064 10.364 3.644 16.942 -0.0351 -0.3288 -0.0639 33955POPC H15R 2065 10.416 3.563 16.887 1.5258 1.0499 -0.7126 33955POPC H15S 2066 10.294 3.600 17.017 3.2350 -2.8298 1.7666 33955POPC C216 2067 10.463 3.735 17.011 -0.3331 0.4724 0.3567 33955POPC H16R 2068 10.439 3.798 17.099 1.7469 1.3151 0.3687 33955POPC H16S 2069 10.516 3.804 16.943 -0.3588 1.5671 1.4148 33955POPC C217 2070 10.586 3.644 17.055 0.8473 -0.8092 0.1861 33955POPC H17R 2071 10.630 3.585 16.971 0.3496 -1.1982 0.1909 33955POPC H17S 2072 10.549 3.568 17.127 -0.5587 -0.1650 0.1581 33955POPC C218 2073 10.689 3.732 17.133 0.1967 0.0690 0.1594 33955POPC H18R 2074 10.763 3.656 17.167 0.4238 0.4852 0.6071 33955POPC H18S 2075 10.636 3.786 17.214 -1.7875 0.4530 -1.3286 33955POPC H18T 2076 10.744 3.808 17.073 1.9010 1.3132 3.0616 33955POPC C33 2077 10.209 3.857 16.018 0.0126 -0.9397 0.0462 33955POPC H3X 2078 10.140 3.925 15.963 0.3720 -1.4682 -1.1027 33955POPC H3Y 2079 10.312 3.898 16.004 0.1562 -0.8082 1.3747 33955POPC C34 2080 10.164 3.873 16.166 -0.4825 0.5486 -0.8419 33955POPC H4X 2081 10.203 3.788 16.227 -4.0145 -1.1899 -0.7371 33955POPC H4Y 2082 10.054 3.861 16.170 -0.8712 1.3558 -4.7587 33955POPC C35 2083 10.203 4.009 16.226 -0.5747 0.2200 0.6199 33955POPC H5X 2084 10.151 4.094 16.178 -0.0014 -0.1621 -0.7274 33955POPC H5Y 2085 10.312 4.025 16.216 -0.2064 -2.9338 -2.3122 33955POPC C36 2086 10.167 4.012 16.370 -0.2782 -0.6059 -0.1097 33955POPC H6X 2087 10.199 3.920 16.425 -1.3672 -0.2905 1.1241 33955POPC H6Y 2088 10.056 4.009 16.381 -0.2486 -0.4259 0.2631 33955POPC C37 2089 10.229 4.138 16.435 -0.2163 0.0692 -0.2469 33955POPC H7X 2090 10.187 4.224 16.379 1.0018 2.0200 1.6755 33955POPC H7Y 2091 10.340 4.140 16.425 -0.2178 -0.6077 -0.4300 33955POPC C38 2092 10.196 4.161 16.582 0.1092 -0.2584 -0.6348 33955POPC H8X 2093 10.256 4.244 16.627 -3.5670 1.1771 2.0894 33955POPC H8Y 2094 10.221 4.073 16.645 2.7283 1.1016 0.4299 33955POPC C39 2095 10.050 4.191 16.612 0.2427 -0.5981 0.2217 33955POPC H9X 2096 9.989 4.119 16.554 0.8247 -0.1340 -1.0052 33955POPC H9Y 2097 10.022 4.295 16.583 0.3448 0.0647 2.3215 33955POPC C310 2098 10.003 4.169 16.757 -0.0424 -0.3892 0.4909 33955POPC H10X 2099 10.058 4.238 16.824 2.6500 -1.8298 -0.1297 33955POPC H10Y 2100 10.030 4.066 16.790 2.0477 -0.3560 -0.9818 33955POPC C311 2101 9.853 4.194 16.766 -0.0762 -0.4376 -0.4774 33955POPC H11X 2102 9.802 4.115 16.707 0.8180 -2.6641 1.5430 33955POPC H11Y 2103 9.836 4.292 16.716 -0.5823 -0.7430 -0.9108 33955POPC C312 2104 9.802 4.204 16.910 0.0904 0.4511 -0.2444 33955POPC H12X 2105 9.847 4.111 16.952 1.0205 -0.2369 -2.5949 33955POPC H12Y 2106 9.691 4.200 16.905 0.1405 -1.0777 -0.7722 33955POPC C313 2107 9.843 4.330 16.986 -0.0370 -0.1225 -0.5869 33955POPC H13X 2108 9.791 4.410 16.930 -3.5273 0.5180 3.1065 33955POPC H13Y 2109 9.954 4.339 16.977 -0.0137 0.3308 0.0767 33955POPC C314 2110 9.791 4.331 17.132 0.1277 0.3859 0.8248 33955POPC H14X 2111 9.816 4.243 17.197 -0.8344 -0.7857 -0.3383 33955POPC H14Y 2112 9.680 4.331 17.131 0.1167 -0.0831 1.3228 33955POPC C315 2113 9.833 4.456 17.208 -0.5087 0.1891 0.0835 33955POPC H15X 2114 9.877 4.528 17.136 -0.1532 1.4913 1.5528 33955POPC H15Y 2115 9.904 4.422 17.286 0.5306 2.1431 0.0472 33955POPC C316 2116 9.721 4.504 17.293 0.1340 -0.3618 -0.6030 33955POPC H16X 2117 9.673 4.433 17.363 1.1653 -0.4640 0.0132 33955POPC H16Y 2118 9.642 4.546 17.226 -0.1140 -0.7527 -0.5593 33955POPC H16Z 2119 9.759 4.588 17.355 0.0112 -0.4994 -0.3405 33956POPC N 2120 8.023 1.336 14.715 0.1179 0.0160 -0.6530 33956POPC C12 2121 8.031 1.228 14.822 -0.1687 0.5512 -0.0691 33956POPC H12A 2122 7.971 1.260 14.906 -3.7848 0.1786 -2.2927 33956POPC H12B 2123 8.131 1.227 14.862 0.3938 0.6776 -1.4318 33956POPC C13 2124 8.078 1.287 14.588 -0.1686 -0.0821 -0.2755 33956POPC H13A 2125 8.027 1.329 14.503 -2.0704 -0.5307 0.5974 33956POPC H13B 2126 8.186 1.294 14.591 -0.2570 1.0796 0.6787 33956POPC H13C 2127 8.068 1.180 14.583 1.2571 -0.2495 -0.0224 33956POPC C14 2128 7.877 1.375 14.686 0.1309 0.5475 -0.3402 33956POPC H14A 2129 7.818 1.410 14.769 -2.0382 0.0613 -1.5747 33956POPC H14B 2130 7.883 1.451 14.609 0.9027 0.8890 0.0490 33956POPC H14C 2131 7.814 1.293 14.655 3.0056 -2.4556 1.2135 33956POPC C15 2132 8.095 1.461 14.755 0.6655 -0.3280 -0.2179 33956POPC H15A 2133 8.047 1.547 14.710 -1.9125 -1.1100 0.8349 33956POPC H15B 2134 8.198 1.449 14.724 0.3572 -3.2496 -0.4122 33956POPC H15C 2135 8.108 1.488 14.859 1.1416 2.2036 -0.8719 33956POPC C11 2136 7.974 1.087 14.792 0.8638 -0.8043 0.3549 33956POPC H11A 2137 7.887 1.092 14.723 0.9755 -1.1531 0.1876 33956POPC H11B 2138 7.937 1.060 14.893 0.2088 4.9796 1.9750 33956POPC P 2139 8.181 0.929 14.814 -0.2037 0.1728 0.0209 33956POPC O13 2140 8.291 0.909 14.714 0.3072 0.1095 0.0701 33956POPC O14 2141 8.127 0.807 14.877 0.1590 0.4251 0.0753 33956POPC O12 2142 8.067 1.003 14.731 -0.1779 0.4350 -0.0362 33956POPC O11 2143 8.225 1.039 14.926 -1.1090 0.1072 0.2335 33956POPC C1 2144 8.288 0.993 15.055 -0.5052 0.5187 0.8435 33956POPC HA 2145 8.385 1.047 15.064 0.4494 -0.4852 -2.0597 33956POPC HB 2146 8.322 0.887 15.052 -0.9916 0.3644 0.7999 33956POPC C2 2147 8.190 1.017 15.170 -0.0161 -0.4496 0.3115 33956POPC HS 2148 8.088 1.039 15.131 0.6713 0.4698 -1.0427 33956POPC O21 2149 8.246 1.126 15.248 -0.3095 0.3573 0.3062 33956POPC C21 2150 8.237 1.243 15.187 -0.0818 0.2240 1.0541 33956POPC O22 2151 8.186 1.264 15.077 0.1976 0.3318 -0.0445 33956POPC C22 2152 8.285 1.361 15.272 -0.5243 -0.3319 0.7531 33956POPC H2R 2153 8.208 1.442 15.276 0.4016 0.5281 1.8879 33956POPC H2S 2154 8.373 1.410 15.226 -1.2991 -0.6468 -1.1282 33956POPC C3 2155 8.177 0.894 15.266 0.3497 -0.3789 0.1042 33956POPC HX 2156 8.278 0.869 15.307 -0.1979 -1.8366 0.6306 33956POPC HY 2157 8.143 0.800 15.219 1.5704 -0.6610 -0.2615 33956POPC O31 2158 8.093 0.920 15.381 -0.4142 0.0106 -0.4245 33956POPC C31 2159 7.966 0.943 15.352 0.3940 -0.6554 -0.3345 33956POPC O32 2160 7.923 0.923 15.239 -0.3726 -0.3906 -0.2660 33956POPC C32 2161 7.877 0.995 15.466 -0.6010 0.6615 0.6879 33956POPC H2X 2162 7.770 1.001 15.436 -0.5672 -1.5666 -0.0605 33956POPC H2Y 2163 7.917 1.096 15.490 -0.9163 0.4007 2.4314 33956POPC C23 2164 8.322 1.319 15.415 -0.2202 -0.1905 0.6321 33956POPC H3R 2165 8.371 1.400 15.472 -1.5544 -0.6200 2.5184 33956POPC H3S 2166 8.390 1.231 15.407 -2.1346 -1.8126 1.1331 33956POPC C24 2167 8.205 1.280 15.510 -0.6578 0.5570 -0.2829 33956POPC H4R 2168 8.148 1.206 15.450 -0.1206 -0.9256 0.9814 33956POPC H4S 2169 8.129 1.359 15.528 -0.9023 0.2904 -0.1454 33956POPC C25 2170 8.261 1.234 15.642 0.1785 0.3253 0.0333 33956POPC H5R 2171 8.344 1.298 15.677 0.2040 1.4682 -1.9739 33956POPC H5S 2172 8.305 1.133 15.632 -0.9232 -0.4013 2.0093 33956POPC C26 2173 8.157 1.231 15.755 0.3982 0.1570 0.9179 33956POPC H6R 2174 8.073 1.170 15.716 1.4218 -0.3882 -0.5052 33956POPC H6S 2175 8.120 1.331 15.789 -1.5684 -0.5927 1.1037 33956POPC C27 2176 8.209 1.168 15.884 0.0169 -0.8481 0.6030 33956POPC H7R 2177 8.282 1.244 15.919 -0.3494 -0.1472 -0.1261 33956POPC H7S 2178 8.260 1.077 15.845 0.9528 0.6513 -1.8659 33956POPC C28 2179 8.104 1.162 15.999 -0.9469 0.2085 0.4509 33956POPC H8R 2180 8.158 1.112 16.082 -0.5871 -0.6047 -0.2497 33956POPC H8S 2181 8.042 1.084 15.948 2.1853 -1.6985 -0.7720 33956POPC C29 2182 8.039 1.297 16.021 -1.0905 0.3503 -0.3007 33956POPC H91 2183 8.107 1.384 16.024 -0.7053 0.0753 -1.0318 33956POPC C210 2184 7.914 1.312 16.079 0.4154 -0.2943 -0.3169 33956POPC H101 2185 7.870 1.411 16.097 -1.8374 -1.2666 -0.1333 33956POPC C211 2186 7.822 1.193 16.102 -0.4503 0.1512 -0.3704 33956POPC H11R 2187 7.827 1.164 16.209 -0.7202 -0.8933 -0.6383 33956POPC H11S 2188 7.869 1.105 16.053 0.7635 1.3554 -1.4614 33956POPC C212 2189 7.676 1.208 16.052 -0.5697 -0.1144 -0.1542 33956POPC H12R 2190 7.621 1.122 16.096 -1.1163 0.8578 1.1368 33956POPC H12S 2191 7.676 1.190 15.943 1.1509 2.1139 -0.6148 33956POPC C213 2192 7.604 1.338 16.084 -0.3037 -0.6525 0.4628 33956POPC H13R 2193 7.643 1.425 16.026 -0.6942 -0.7582 0.0379 33956POPC H13S 2194 7.619 1.357 16.193 0.1232 1.3807 0.0907 33956POPC C214 2195 7.454 1.329 16.060 0.2129 -0.6592 -0.1196 33956POPC H14R 2196 7.420 1.229 16.094 -1.7344 -0.1086 -0.3205 33956POPC H14S 2197 7.437 1.330 15.951 -0.3870 -1.9250 -0.0481 33956POPC C215 2198 7.369 1.442 16.120 -0.1621 -0.0070 -0.5747 33956POPC H15R 2199 7.429 1.528 16.084 0.0070 0.9125 1.7518 33956POPC H15S 2200 7.382 1.446 16.230 -0.5586 1.6832 -0.5695 33956POPC C216 2201 7.223 1.441 16.072 0.2468 0.2968 0.3178 33956POPC H16R 2202 7.150 1.370 16.117 0.4257 -0.3185 -0.3485 33956POPC H16S 2203 7.224 1.414 15.964 -0.3984 1.8036 -0.0943 33956POPC C217 2204 7.154 1.578 16.079 -0.4917 0.2690 0.8108 33956POPC H17R 2205 7.221 1.649 16.026 -0.3865 -1.9198 -2.2403 33956POPC H17S 2206 7.147 1.611 16.185 4.5123 -3.1279 2.5136 33956POPC C218 2207 7.011 1.595 16.008 -0.0652 -0.3121 0.0021 33956POPC H18R 2208 6.953 1.503 16.030 -0.8705 0.0868 -0.4272 33956POPC H18S 2209 7.024 1.618 15.900 0.4233 2.5290 0.6014 33956POPC H18T 2210 6.950 1.667 16.067 2.1780 1.2302 0.5519 33956POPC C33 2211 7.893 0.908 15.595 -0.0903 -0.9334 0.5217 33956POPC H3X 2212 7.997 0.904 15.632 0.6444 -2.4673 -1.5212 33956POPC H3Y 2213 7.879 0.808 15.549 1.8606 -1.5678 1.2448 33956POPC C34 2214 7.799 0.942 15.703 -0.7567 -0.7251 -0.5148 33956POPC H4X 2215 7.698 0.974 15.669 -0.2725 -0.6985 -1.9908 33956POPC H4Y 2216 7.839 1.028 15.761 0.7066 -2.0643 0.5462 33956POPC C35 2217 7.783 0.820 15.803 -0.5804 0.0465 -0.1760 33956POPC H5X 2218 7.886 0.787 15.829 -1.0944 -0.6939 1.0162 33956POPC H5Y 2219 7.734 0.729 15.760 -0.8327 -0.5287 1.2694 33956POPC C36 2220 7.722 0.870 15.934 0.0396 0.4381 0.2773 33956POPC H6X 2221 7.622 0.917 15.921 -1.7582 -3.0771 0.1353 33956POPC H6Y 2222 7.791 0.946 15.975 3.0918 -0.9886 -1.7981 33956POPC C37 2223 7.712 0.752 16.035 0.5812 -0.6618 -0.2736 33956POPC H7X 2224 7.812 0.704 16.033 -0.3366 -2.6878 -1.3305 33956POPC H7Y 2225 7.638 0.677 16.000 1.8777 -1.4153 -1.5030 33956POPC C38 2226 7.666 0.780 16.182 -0.9175 0.3825 -0.3691 33956POPC H8X 2227 7.744 0.847 16.224 -1.0110 0.3761 -0.1867 33956POPC H8Y 2228 7.662 0.701 16.259 1.5807 -0.2489 -0.7814 33956POPC C39 2229 7.538 0.866 16.185 0.1257 0.8553 -1.0150 33956POPC H9X 2230 7.463 0.786 16.168 0.4240 0.6581 -1.4286 33956POPC H9Y 2231 7.521 0.935 16.100 -1.3533 2.5420 0.5678 33956POPC C310 2232 7.526 0.943 16.318 0.0122 -0.4591 0.1631 33956POPC H10X 2233 7.586 1.036 16.308 2.0523 -1.8539 -1.5094 33956POPC H10Y 2234 7.553 0.879 16.405 -2.0749 0.7966 1.8300 33956POPC C311 2235 7.384 0.992 16.342 0.2039 -0.3684 -0.2778 33956POPC H11X 2236 7.325 0.900 16.362 0.4611 -0.3745 0.4545 33956POPC H11Y 2237 7.344 1.045 16.253 -0.3973 0.0328 0.2212 33956POPC C312 2238 7.374 1.076 16.467 0.5729 -0.6703 0.2487 33956POPC H12X 2239 7.269 1.112 16.461 0.3286 -1.4175 -0.0590 33956POPC H12Y 2240 7.437 1.166 16.452 -0.3483 0.0083 0.3714 33956POPC C313 2241 7.408 1.015 16.599 0.1270 0.5190 -0.8743 33956POPC H13X 2242 7.512 0.976 16.600 0.4315 1.2804 1.0716 33956POPC H13Y 2243 7.343 0.928 16.624 0.9496 -0.0126 -0.5259 33956POPC C314 2244 7.393 1.115 16.716 -0.3683 -0.4552 0.8287 33956POPC H14X 2245 7.284 1.136 16.712 -0.3126 -0.2903 -0.8922 33956POPC H14Y 2246 7.448 1.210 16.701 -0.1269 -0.4461 1.7349 33956POPC C315 2247 7.426 1.045 16.851 0.1617 0.0195 -0.6106 33956POPC H15X 2248 7.355 0.960 16.841 0.0432 -0.3692 2.5094 33956POPC H15Y 2249 7.390 1.107 16.936 0.4380 -1.4306 0.6236 33956POPC C316 2250 7.569 0.999 16.884 0.8660 0.7673 -0.6709 33956POPC H16X 2251 7.582 0.946 16.981 -0.9130 0.2850 -0.6655 33956POPC H16Y 2252 7.622 1.096 16.895 -1.2247 2.0265 -1.0570 33956POPC H16Z 2253 7.606 0.935 16.801 -0.0608 -0.5902 -0.0683 33957POPC N 2254 5.094 11.176 14.710 -0.5507 -0.4241 -0.2763 33957POPC C12 2255 5.145 11.278 14.809 0.7625 -0.3766 0.2361 33957POPC H12A 2256 5.122 11.378 14.776 0.5628 0.0235 1.5090 33957POPC H12B 2257 5.253 11.283 14.814 0.8197 -0.4932 -0.7321 33957POPC C13 2258 4.948 11.186 14.683 -0.5249 -0.3260 -0.2372 33957POPC H13A 2259 4.939 11.129 14.592 -0.5081 0.1721 -0.5579 33957POPC H13B 2260 4.884 11.135 14.753 0.1799 -2.1985 -0.8881 33957POPC H13C 2261 4.911 11.287 14.678 -2.1570 -0.8730 0.2410 33957POPC C14 2262 5.182 11.193 14.585 0.1992 0.9601 0.2149 33957POPC H14A 2263 5.287 11.203 14.608 0.2019 -0.4938 0.9623 33957POPC H14B 2264 5.160 11.119 14.510 -2.8353 1.7960 0.1169 33957POPC H14C 2265 5.156 11.288 14.541 -1.6036 0.5496 0.2859 33957POPC C15 2266 5.121 11.046 14.755 0.2592 0.4247 0.0516 33957POPC H15A 2267 5.061 11.018 14.841 0.5104 -1.6768 -0.4056 33957POPC H15B 2268 5.221 11.036 14.794 0.5835 1.0328 -0.6247 33957POPC H15C 2269 5.100 10.971 14.680 -0.0382 0.4067 0.1503 33957POPC C11 2270 5.090 11.277 14.956 0.8785 -0.1241 -0.5551 33957POPC H11A 2271 5.140 11.354 15.018 1.6907 -0.7394 -0.4330 33957POPC H11B 2272 5.104 11.175 14.998 1.0240 -0.3570 -1.1580 33957POPC P 2273 4.884 11.440 14.933 0.0292 0.0565 0.4426 33957POPC O13 2274 4.738 11.429 14.927 0.2546 0.3339 0.1725 33957POPC O14 2275 4.947 11.497 14.814 -0.3837 -0.5117 0.0743 33957POPC O12 2276 4.944 11.298 14.952 -0.3003 0.0574 -0.1479 33957POPC O11 2277 4.933 11.520 15.052 -0.3566 -0.1103 0.0484 33957POPC C1 2278 4.867 11.523 15.176 -0.1212 0.6319 0.5080 33957POPC HA 2279 4.948 11.544 15.249 -0.0704 -0.8624 0.9150 33957POPC HB 2280 4.828 11.420 15.192 -1.5509 0.5994 -2.4835 33957POPC C2 2281 4.761 11.634 15.194 0.3389 -0.3212 -0.2405 33957POPC HS 2282 4.721 11.659 15.094 -0.8722 -1.1824 0.0013 33957POPC O21 2283 4.827 11.751 15.249 0.0959 0.4849 0.0790 33957POPC C21 2284 4.752 11.865 15.272 -0.7926 0.7217 0.2684 33957POPC O22 2285 4.643 11.879 15.232 -0.2304 -0.0113 -0.1555 33957POPC C22 2286 4.836 11.973 15.332 -0.5927 -0.4098 -0.4361 33957POPC H2R 2287 4.897 12.017 15.250 0.7885 -1.5899 -0.0764 33957POPC H2S 2288 4.908 11.939 15.409 -0.8562 2.9691 1.4958 33957POPC C3 2289 4.658 11.586 15.298 0.1061 0.3304 -0.7923 33957POPC HX 2290 4.620 11.490 15.256 3.8561 -1.4273 -0.5679 33957POPC HY 2291 4.572 11.657 15.304 0.7540 1.0263 0.7277 33957POPC O31 2292 4.716 11.545 15.420 -0.2020 -0.2527 0.0768 33957POPC C31 2293 4.675 11.614 15.527 0.0742 -0.0638 -0.7120 33957POPC O32 2294 4.604 11.712 15.522 0.5988 0.3234 0.2627 33957POPC C32 2295 4.740 11.556 15.655 -0.5129 0.3113 -0.1946 33957POPC H2X 2296 4.845 11.594 15.645 0.1262 -0.8489 1.6313 33957POPC H2Y 2297 4.740 11.446 15.639 1.4471 0.1087 0.8628 33957POPC C23 2298 4.759 12.098 15.392 0.5915 0.0258 -0.1414 33957POPC H3R 2299 4.667 12.112 15.331 0.5382 -0.1045 -0.0933 33957POPC H3S 2300 4.821 12.190 15.386 -0.4349 1.0816 3.0998 33957POPC C24 2301 4.698 12.078 15.530 0.4236 -0.0783 -0.3963 33957POPC H4R 2302 4.647 11.979 15.533 0.8109 -0.3235 -1.4704 33957POPC H4S 2303 4.620 12.155 15.549 -0.0241 -0.4907 -0.5252 33957POPC C25 2304 4.792 12.084 15.647 -0.3596 0.2552 0.4497 33957POPC H5R 2305 4.853 12.177 15.646 3.6503 -2.1119 -1.4877 33957POPC H5S 2306 4.857 11.996 15.629 -3.1396 -2.5584 2.8845 33957POPC C26 2307 4.731 12.067 15.789 0.1310 0.3544 -0.2663 33957POPC H6R 2308 4.676 11.970 15.790 2.1484 -0.8420 -0.3285 33957POPC H6S 2309 4.660 12.150 15.809 -2.2497 -0.7831 -3.1865 33957POPC C27 2310 4.839 12.053 15.895 -0.4532 0.4499 -0.2737 33957POPC H7R 2311 4.886 12.153 15.902 0.6047 -0.1528 2.6104 33957POPC H7S 2312 4.917 11.977 15.874 -2.7827 -2.7406 1.6514 33957POPC C28 2313 4.772 12.004 16.026 0.2595 -0.6580 -0.3674 33957POPC H8R 2314 4.710 11.916 16.000 -1.9772 0.7515 0.0174 33957POPC H8S 2315 4.706 12.085 16.063 0.9787 -0.4601 0.5401 33957POPC C29 2316 4.873 11.978 16.135 0.3603 0.1552 0.2067 33957POPC H91 2317 4.943 11.895 16.116 0.8450 0.5256 0.3787 33957POPC C210 2318 4.890 12.041 16.255 0.5770 0.3201 0.0859 33957POPC H101 2319 4.978 12.014 16.315 0.6509 0.1175 -0.1089 33957POPC C211 2320 4.805 12.152 16.315 -0.3533 0.3131 -0.2665 33957POPC H11R 2321 4.708 12.114 16.353 0.2791 -0.0504 1.0305 33957POPC H11S 2322 4.792 12.234 16.241 0.0978 -1.5864 -2.5567 33957POPC C212 2323 4.872 12.214 16.435 0.0477 -0.0546 0.0367 33957POPC H12R 2324 4.807 12.302 16.457 -0.3692 -0.3031 -0.1897 33957POPC H12S 2325 4.976 12.252 16.430 1.0688 -2.7363 -0.7520 33957POPC C213 2326 4.856 12.126 16.558 -0.2018 -0.2798 0.3960 33957POPC H13R 2327 4.908 12.028 16.546 1.2769 0.6169 -1.0271 33957POPC H13S 2328 4.748 12.109 16.574 -0.4748 0.5380 -0.4661 33957POPC C214 2329 4.892 12.199 16.688 -0.2685 0.4750 0.4237 33957POPC H14R 2330 5.003 12.210 16.683 -0.3284 0.6498 -1.9453 33957POPC H14S 2331 4.878 12.132 16.775 -0.1520 -0.6373 -0.3863 33957POPC C215 2332 4.813 12.328 16.717 -1.0316 -0.1958 -0.1490 33957POPC H15R 2333 4.709 12.309 16.684 -1.0450 -0.5532 0.0966 33957POPC H15S 2334 4.850 12.414 16.656 1.6473 0.1109 1.7030 33957POPC C216 2335 4.816 12.368 16.863 0.7359 -1.2658 0.2507 33957POPC H16R 2336 4.904 12.435 16.875 0.1854 -0.1116 -1.7551 33957POPC H16S 2337 4.815 12.270 16.915 -1.8297 -1.0368 0.7830 33957POPC C217 2338 4.695 12.448 16.899 -0.2447 -1.2595 -0.2080 33957POPC H17R 2339 4.599 12.392 16.890 0.1272 -1.4984 -4.0750 33957POPC H17S 2340 4.688 12.533 16.828 2.3676 -1.2925 -0.5900 33957POPC C218 2341 4.703 12.503 17.043 -0.1171 -0.1077 0.2408 33957POPC H18R 2342 4.795 12.561 17.064 -1.0152 1.7300 -0.6187 33957POPC H18S 2343 4.690 12.416 17.111 0.7888 -0.9987 -0.6920 33957POPC H18T 2344 4.615 12.571 17.044 -1.0674 -1.2449 -1.4655 33957POPC C33 2345 4.681 11.597 15.787 -0.3595 0.3099 0.1903 33957POPC H3X 2346 4.600 11.523 15.800 0.1707 -1.2269 -3.8277 33957POPC H3Y 2347 4.639 11.700 15.790 -0.2288 0.4236 -1.1870 33957POPC C34 2348 4.787 11.585 15.898 0.2749 0.4272 -0.3602 33957POPC H4X 2349 4.864 11.664 15.888 0.4969 1.0038 4.1742 33957POPC H4Y 2350 4.834 11.486 15.882 0.5860 0.7595 -1.6779 33957POPC C35 2351 4.717 11.600 16.032 0.6145 -0.6288 0.3995 33957POPC H5X 2352 4.633 11.527 16.039 1.1642 -1.6717 -2.3896 33957POPC H5Y 2353 4.660 11.695 16.041 -4.5564 -3.3612 0.6897 33957POPC C36 2354 4.813 11.584 16.151 -0.1634 -0.6291 0.0658 33957POPC H6X 2355 4.747 11.596 16.240 0.5187 3.3039 0.2249 33957POPC H6Y 2356 4.880 11.672 16.152 0.9200 -1.3801 -2.1014 33957POPC C37 2357 4.904 11.456 16.150 0.0753 0.3061 -0.1875 33957POPC H7X 2358 4.963 11.467 16.244 0.1321 3.1004 -0.4738 33957POPC H7Y 2359 4.978 11.471 16.069 1.1467 -2.3318 0.2136 33957POPC C38 2360 4.834 11.318 16.121 0.9852 -0.2802 -0.7905 33957POPC H8X 2361 4.780 11.335 16.025 0.7596 -1.1578 -0.8326 33957POPC H8Y 2362 4.771 11.303 16.212 3.4828 1.1807 1.3083 33957POPC C39 2363 4.928 11.201 16.126 -0.2581 0.4069 -0.3992 33957POPC H9X 2364 4.880 11.101 16.139 0.1887 0.4479 1.9315 33957POPC H9Y 2365 4.992 11.212 16.216 1.3101 3.1836 -1.7215 33957POPC C310 2366 5.017 11.185 15.999 0.1978 0.1546 0.0876 33957POPC H10X 2367 5.111 11.129 16.016 0.9433 0.6257 -2.1321 33957POPC H10Y 2368 5.061 11.277 15.955 -0.2712 0.1294 -0.4516 33957POPC C311 2369 4.937 11.124 15.876 -0.0745 -0.2632 -0.9561 33957POPC H11X 2370 4.841 11.175 15.855 0.2546 0.6789 -0.2393 33957POPC H11Y 2371 4.901 11.023 15.908 -0.6019 0.1226 -0.2817 33957POPC C312 2372 5.016 11.130 15.744 -0.9242 -0.7280 -0.0383 33957POPC H12X 2373 4.967 11.061 15.671 0.6972 -2.0089 0.0330 33957POPC H12Y 2374 5.116 11.084 15.754 0.3446 1.7664 -0.5980 33957POPC C313 2375 5.032 11.269 15.676 0.0574 -0.4308 -0.0802 33957POPC H13X 2376 5.048 11.349 15.752 -1.7003 -0.0124 -0.1065 33957POPC H13Y 2377 4.940 11.311 15.630 0.8221 -0.1681 -1.4371 33957POPC C314 2378 5.144 11.282 15.570 -0.1296 -0.0761 -0.0025 33957POPC H14X 2379 5.237 11.240 15.614 -0.5355 -0.3000 0.6629 33957POPC H14Y 2380 5.147 11.390 15.543 -1.5020 -0.0852 -0.2758 33957POPC C315 2381 5.121 11.195 15.445 -0.2594 -0.8603 0.8234 33957POPC H15X 2382 5.013 11.205 15.422 -0.2437 -2.9661 -0.4211 33957POPC H15Y 2383 5.130 11.088 15.474 -2.2010 -1.8259 -1.7708 33957POPC C316 2384 5.207 11.253 15.325 0.4938 -0.0494 -0.0726 33957POPC H16X 2385 5.154 11.336 15.274 0.0349 -0.6244 -0.5448 33957POPC H16Y 2386 5.223 11.173 15.249 -1.4718 -0.4761 -0.1002 33957POPC H16Z 2387 5.304 11.283 15.369 0.2162 0.0736 0.4600 33958POPC N 2388 6.638 0.510 14.753 0.2507 0.0918 -0.0458 33958POPC C12 2389 6.640 0.554 14.899 -0.1614 0.1063 -0.5276 33958POPC H12A 2390 6.647 0.662 14.898 -0.7773 0.1680 -2.7319 33958POPC H12B 2391 6.727 0.511 14.947 1.6849 1.2372 -2.7096 33958POPC C13 2392 6.768 0.547 14.696 0.1593 -0.2327 0.4642 33958POPC H13A 2393 6.803 0.647 14.718 -0.6228 -0.1144 1.2299 33958POPC H13B 2394 6.846 0.485 14.738 1.6846 0.5328 -1.1092 33958POPC H13C 2395 6.772 0.543 14.588 2.1782 1.3567 0.4073 33958POPC C14 2396 6.608 0.375 14.723 -0.2835 1.0759 -0.1060 33958POPC H14A 2397 6.684 0.319 14.776 -0.6066 2.2646 1.6753 33958POPC H14B 2398 6.520 0.345 14.778 0.5531 1.3112 1.4043 33958POPC H14C 2399 6.611 0.359 14.616 0.0225 1.4708 -0.1615 33958POPC C15 2400 6.536 0.587 14.684 1.0175 0.1031 -0.4952 33958POPC H15A 2401 6.544 0.694 14.691 -0.7527 0.1510 4.4444 33958POPC H15B 2402 6.437 0.577 14.727 -0.0182 -1.7575 -3.0425 33958POPC H15C 2403 6.537 0.565 14.578 0.7350 3.2825 -1.2661 33958POPC C11 2404 6.516 0.509 14.987 -0.3116 0.1219 0.3038 33958POPC H11A 2405 6.425 0.542 14.933 -0.5648 -4.2434 -2.4293 33958POPC H11B 2406 6.522 0.562 15.085 -0.4781 -0.1685 0.4710 33958POPC P 2407 6.596 0.283 15.091 0.4644 -0.4597 -0.0302 33958POPC O13 2408 6.726 0.346 15.107 0.2358 -0.3940 0.3105 33958POPC O14 2409 6.597 0.144 15.038 -0.4194 1.0978 -0.1514 33958POPC O12 2410 6.500 0.368 14.994 0.1298 -0.1715 -0.1405 33958POPC O11 2411 6.515 0.289 15.223 -0.2779 0.7923 -0.0632 33958POPC C1 2412 6.378 0.244 15.226 -0.4334 0.1503 0.3609 33958POPC HA 2413 6.366 0.160 15.298 3.1740 -0.8542 -0.0069 33958POPC HB 2414 6.338 0.214 15.127 -0.1741 -0.0484 0.3157 33958POPC C2 2415 6.274 0.346 15.287 0.3420 -0.3617 -0.1804 33958POPC HS 2416 6.245 0.422 15.212 0.6020 0.0335 0.1201 33958POPC O21 2417 6.325 0.396 15.415 0.4508 -0.1048 0.7014 33958POPC C21 2418 6.378 0.519 15.396 -0.2513 -0.4379 0.5024 33958POPC O22 2419 6.356 0.593 15.300 1.0401 1.0071 -0.3783 33958POPC C22 2420 6.481 0.551 15.509 0.4501 1.3244 -0.5103 33958POPC H2R 2421 6.572 0.590 15.459 -0.1030 -0.4044 -3.0921 33958POPC H2S 2422 6.523 0.466 15.568 2.0971 2.0390 -0.6034 33958POPC C3 2423 6.129 0.283 15.312 0.6353 -0.2480 0.7913 33958POPC HX 2424 6.090 0.243 15.216 -1.7923 -0.9030 1.9610 33958POPC HY 2425 6.053 0.361 15.333 0.6907 0.0065 0.0584 33958POPC O31 2426 6.130 0.178 15.411 0.5349 -0.1286 0.2915 33958POPC C31 2427 6.070 0.214 15.521 -0.2951 -0.7456 -0.5727 33958POPC O32 2428 6.005 0.314 15.550 -0.8421 -0.6181 0.6979 33958POPC C32 2429 6.095 0.110 15.630 0.1119 0.5043 0.4383 33958POPC H2X 2430 6.153 0.156 15.713 0.0277 -0.9310 1.3264 33958POPC H2Y 2431 6.154 0.024 15.593 1.6152 0.4043 2.8308 33958POPC C23 2432 6.439 0.667 15.603 1.0195 0.2915 1.0432 33958POPC H3R 2433 6.426 0.762 15.546 0.3397 0.7162 1.8876 33958POPC H3S 2434 6.527 0.694 15.665 0.0454 -2.4851 3.8722 33958POPC C24 2435 6.322 0.630 15.692 0.6997 0.0227 0.3180 33958POPC H4R 2436 6.222 0.641 15.644 0.0123 0.2707 1.7636 33958POPC H4S 2437 6.316 0.705 15.774 -1.8856 0.3044 -0.0193 33958POPC C25 2438 6.338 0.494 15.757 0.1922 0.0710 0.3402 33958POPC H5R 2439 6.439 0.484 15.801 0.2452 -0.1685 0.1633 33958POPC H5S 2440 6.337 0.409 15.685 -1.0234 0.3068 0.0521 33958POPC C26 2441 6.232 0.459 15.867 -0.2462 0.4138 -0.0434 33958POPC H6R 2442 6.134 0.450 15.814 -0.3477 0.8412 0.0688 33958POPC H6S 2443 6.228 0.544 15.938 0.1148 0.6095 -0.2563 33958POPC C27 2444 6.265 0.333 15.953 -0.2982 -0.3397 -0.2978 33958POPC H7R 2445 6.358 0.338 16.014 -0.7404 -1.1170 0.4511 33958POPC H7S 2446 6.274 0.243 15.888 -0.5188 0.3147 -1.2511 33958POPC C28 2447 6.146 0.309 16.048 -1.0143 0.0835 -0.2007 33958POPC H8R 2448 6.050 0.280 16.000 -2.0016 0.1349 1.6316 33958POPC H8S 2449 6.125 0.413 16.083 -1.0888 -0.0410 0.1209 33958POPC C29 2450 6.184 0.216 16.162 0.7780 0.5053 -0.9966 33958POPC H91 2451 6.198 0.109 16.142 -1.9298 -0.1819 0.2598 33958POPC C210 2452 6.205 0.259 16.291 -0.5102 1.0090 0.1609 33958POPC H101 2453 6.218 0.176 16.362 0.0218 0.7227 -0.2673 33958POPC C211 2454 6.211 0.403 16.344 0.2323 0.9644 -0.7432 33958POPC H11R 2455 6.241 0.480 16.270 -0.3030 4.5423 2.4373 33958POPC H11S 2456 6.282 0.404 16.429 0.9886 0.0472 -1.3432 33958POPC C212 2457 6.071 0.447 16.400 -0.1502 0.9560 0.0947 33958POPC H12R 2458 6.037 0.383 16.485 0.0951 -0.1564 -0.6149 33958POPC H12S 2459 6.000 0.434 16.316 0.4959 -4.2043 -0.0184 33958POPC C213 2460 6.071 0.593 16.451 -0.0738 -0.2208 0.2350 33958POPC H13R 2461 6.134 0.613 16.540 -1.1734 2.6133 0.4872 33958POPC H13S 2462 5.975 0.627 16.496 1.5071 1.3428 2.6961 33958POPC C214 2463 6.114 0.699 16.350 0.4841 -0.4286 1.1077 33958POPC H14R 2464 6.089 0.664 16.248 3.8277 -1.4252 0.5130 33958POPC H14S 2465 6.225 0.702 16.357 0.4389 -1.4344 2.8611 33958POPC C215 2466 6.060 0.839 16.383 -0.3093 -0.2205 0.1740 33958POPC H15R 2467 5.949 0.849 16.378 -0.2315 0.8110 0.2288 33958POPC H15S 2468 6.095 0.911 16.306 -1.9446 -0.6140 -0.9833 33958POPC C216 2469 6.109 0.899 16.515 -0.5277 -0.7311 0.4942 33958POPC H16R 2470 6.219 0.916 16.512 -0.6674 1.0168 2.6213 33958POPC H16S 2471 6.087 0.832 16.601 -1.8397 0.2273 0.9391 33958POPC C217 2472 6.039 1.036 16.546 -0.0109 -0.5127 0.1998 33958POPC H17R 2473 5.929 1.015 16.549 0.0984 -1.4029 -0.8938 33958POPC H17S 2474 6.048 1.095 16.452 -1.1178 -1.5884 -0.6146 33958POPC C218 2475 6.103 1.096 16.665 0.2533 0.3592 -0.3067 33958POPC H18R 2476 6.197 1.154 16.650 1.2795 -0.1144 3.2926 33958POPC H18S 2477 6.103 1.016 16.742 -1.0234 -1.0521 -1.7061 33958POPC H18T 2478 6.027 1.171 16.697 -0.4996 0.6607 -2.6494 33958POPC C33 2479 5.959 0.061 15.702 0.7942 -0.0056 -0.0709 33958POPC H3X 2480 5.882 0.024 15.632 -0.8677 2.7388 0.1514 33958POPC H3Y 2481 5.912 0.148 15.753 2.9023 1.8231 -1.0539 33958POPC C34 2482 5.994 -0.054 15.799 0.5531 0.4748 -0.6344 33958POPC H4X 2483 6.043 -0.013 15.890 1.6527 -0.4325 -0.7969 33958POPC H4Y 2484 6.075 -0.118 15.760 1.8225 1.0475 0.9181 33958POPC C35 2485 5.860 -0.142 15.839 -0.7592 0.4533 -0.2952 33958POPC H5X 2486 5.829 -0.209 15.756 -1.1716 -1.0900 1.0489 33958POPC H5Y 2487 5.775 -0.075 15.866 -2.3096 -1.6224 0.2646 33958POPC C36 2488 5.881 -0.237 15.957 -0.1429 0.2157 0.6003 33958POPC H6X 2489 5.984 -0.277 15.961 -1.1888 -2.8026 0.2520 33958POPC H6Y 2490 5.801 -0.315 15.950 0.9073 -0.7659 -1.0231 33958POPC C37 2491 5.865 -0.166 16.093 -0.0291 -0.2296 -0.0541 33958POPC H7X 2492 5.769 -0.111 16.096 0.9567 1.6035 -0.3608 33958POPC H7Y 2493 5.938 -0.082 16.103 -0.9323 0.8108 -1.8281 33958POPC C38 2494 5.877 -0.264 16.208 1.2827 -0.2077 -0.0287 33958POPC H8X 2495 5.976 -0.314 16.217 1.3695 -0.1642 -0.7128 33958POPC H8Y 2496 5.800 -0.344 16.199 0.2103 0.5897 1.5305 33958POPC C39 2497 5.856 -0.211 16.358 -0.7365 -0.2369 0.3071 33958POPC H9X 2498 5.872 -0.298 16.425 0.5175 1.1493 1.9065 33958POPC H9Y 2499 5.750 -0.179 16.365 -0.5428 0.8322 -1.2078 33958POPC C310 2500 5.945 -0.094 16.387 0.6199 0.0440 0.2798 33958POPC H10X 2501 5.909 -0.006 16.329 -0.2446 -0.4352 0.0814 33958POPC H10Y 2502 6.044 -0.122 16.347 0.8479 1.0160 0.1342 33958POPC C311 2503 5.941 -0.063 16.536 -0.0597 -0.2354 0.0205 33958POPC H11X 2504 5.958 -0.152 16.601 -2.3945 0.8925 2.3602 33958POPC H11Y 2505 5.834 -0.035 16.546 0.0962 0.0610 1.0160 33958POPC C312 2506 6.040 0.045 16.587 0.3276 0.3099 -0.3348 33958POPC H12X 2507 6.029 0.066 16.695 2.8229 -0.1117 0.0674 33958POPC H12Y 2508 6.033 0.138 16.527 1.3723 0.4738 -0.2202 33958POPC C313 2509 6.189 0.005 16.577 0.1345 -0.4702 0.7891 33958POPC H13X 2510 6.223 0.011 16.471 0.0349 -0.6001 0.7499 33958POPC H13Y 2511 6.206 -0.101 16.606 0.4886 -0.3447 1.0413 33958POPC C314 2512 6.273 0.093 16.659 -0.5541 0.4612 -0.8366 33958POPC H14X 2513 6.259 0.084 16.769 3.8339 0.4644 -0.1125 33958POPC H14Y 2514 6.263 0.198 16.626 1.2708 1.3386 1.1678 33958POPC C315 2515 6.419 0.064 16.647 -0.3712 0.0302 -0.2132 33958POPC H15X 2516 6.460 0.143 16.714 -3.0372 -0.7593 2.5918 33958POPC H15Y 2517 6.451 0.087 16.543 -0.1246 0.6469 -0.0068 33958POPC C316 2518 6.477 -0.072 16.684 0.3020 -0.6230 -0.2603 33958POPC H16X 2519 6.587 -0.060 16.681 0.1201 2.9775 2.0379 33958POPC H16Y 2520 6.441 -0.150 16.613 1.6999 -0.0920 -1.6192 33958POPC H16Z 2521 6.461 -0.098 16.790 0.6495 -0.7035 -0.2274 33959POPC N 2522 5.187 0.217 14.944 -0.1846 -0.2551 -0.9349 33959POPC C12 2523 5.231 0.210 15.092 0.2667 0.2270 0.1197 33959POPC H12A 2524 5.143 0.176 15.144 0.2352 -2.8234 -1.6880 33959POPC H12B 2525 5.250 0.308 15.133 0.3218 -0.0698 0.8261 33959POPC C13 2526 5.171 0.078 14.889 -0.6584 -0.2300 -0.2374 33959POPC H13A 2527 5.265 0.025 14.895 -0.7648 -0.5607 -1.1865 33959POPC H13B 2528 5.099 0.016 14.940 -1.0334 -0.0893 -0.5878 33959POPC H13C 2529 5.142 0.076 14.785 0.4709 1.0801 -0.6065 33959POPC C14 2530 5.054 0.288 14.950 -0.8467 0.5267 -0.6880 33959POPC H14A 2531 5.062 0.390 14.985 -1.1293 0.2125 0.3041 33959POPC H14B 2532 5.010 0.285 14.851 -0.3615 0.2225 -0.8980 33959POPC H14C 2533 4.991 0.245 15.027 -0.0986 1.2128 0.3253 33959POPC C15 2534 5.287 0.288 14.862 -0.4038 0.0847 0.3782 33959POPC H15A 2535 5.370 0.219 14.853 0.4560 1.3357 -2.3596 33959POPC H15B 2536 5.320 0.375 14.916 1.8223 -0.2878 -0.2967 33959POPC H15C 2537 5.266 0.313 14.759 2.6944 -2.1194 -0.9795 33959POPC C11 2538 5.357 0.125 15.123 0.4955 0.2439 0.5365 33959POPC H11A 2539 5.350 0.025 15.074 1.3178 -0.2410 1.3867 33959POPC H11B 2540 5.362 0.114 15.233 3.0851 -0.0047 0.4661 33959POPC P 2541 5.619 0.145 15.067 -0.0388 -0.0296 -0.0975 33959POPC O13 2542 5.711 0.256 15.023 -0.0196 0.0889 0.8599 33959POPC O14 2543 5.627 0.018 14.989 0.5153 0.8720 0.0216 33959POPC O12 2544 5.469 0.200 15.079 0.1168 -0.0145 0.5760 33959POPC O11 2545 5.660 0.108 15.212 -0.5942 0.1545 -0.0780 33959POPC C1 2546 5.652 0.221 15.298 0.0834 0.3203 -0.6503 33959POPC HA 2547 5.553 0.271 15.290 -0.1806 -0.4958 -3.8378 33959POPC HB 2548 5.730 0.297 15.275 0.6496 0.0978 0.5007 33959POPC C2 2549 5.694 0.182 15.441 0.2685 0.5701 -0.1267 33959POPC HS 2550 5.800 0.150 15.437 1.2218 3.3193 0.8668 33959POPC O21 2551 5.587 0.100 15.494 -0.1906 0.0099 -0.3194 33959POPC C21 2552 5.611 -0.030 15.496 -0.3664 -0.1551 -0.1899 33959POPC O22 2553 5.698 -0.095 15.436 -0.4128 0.2160 -0.0231 33959POPC C22 2554 5.503 -0.101 15.579 -1.0962 0.2867 0.0886 33959POPC H2R 2555 5.471 -0.184 15.512 1.3560 -0.9073 0.2800 33959POPC H2S 2556 5.416 -0.042 15.612 -1.1236 -0.5162 1.5099 33959POPC C3 2557 5.696 0.316 15.527 0.5730 0.1181 -0.2879 33959POPC HX 2558 5.617 0.384 15.488 -3.0781 -2.0542 2.5710 33959POPC HY 2559 5.795 0.361 15.509 -0.2246 1.8273 -0.6050 33959POPC O31 2560 5.671 0.286 15.667 -0.2867 0.6741 0.4699 33959POPC C31 2561 5.571 0.338 15.727 0.3556 -0.1171 0.5988 33959POPC O32 2562 5.485 0.412 15.681 -0.5889 -0.0296 0.6474 33959POPC C32 2563 5.584 0.300 15.872 0.0479 -0.2729 -0.5979 33959POPC H2X 2564 5.511 0.220 15.899 -1.9464 1.8436 0.6378 33959POPC H2Y 2565 5.570 0.393 15.931 2.2976 1.4074 -2.5401 33959POPC C23 2566 5.557 -0.156 15.713 -0.5136 -0.1431 -0.1669 33959POPC H3R 2567 5.603 -0.074 15.770 -1.8845 -0.6227 1.7339 33959POPC H3S 2568 5.623 -0.243 15.691 -0.5031 -0.6557 1.7570 33959POPC C24 2569 5.453 -0.223 15.797 -0.5412 0.0509 0.0087 33959POPC H4R 2570 5.418 -0.305 15.731 2.1740 -1.4804 0.3362 33959POPC H4S 2571 5.367 -0.156 15.821 -0.9682 0.8258 -3.2038 33959POPC C25 2572 5.513 -0.279 15.929 -0.3548 -0.2749 -0.1602 33959POPC H5R 2573 5.561 -0.201 15.992 -1.7683 -0.1073 0.7361 33959POPC H5S 2574 5.591 -0.355 15.905 -0.2500 0.0396 -0.8351 33959POPC C26 2575 5.401 -0.350 16.013 -0.0232 0.0216 0.2684 33959POPC H6R 2576 5.345 -0.419 15.947 -0.3354 -1.0838 1.6346 33959POPC H6S 2577 5.322 -0.278 16.045 -0.5404 0.4529 -1.8685 33959POPC C27 2578 5.460 -0.420 16.132 -0.1000 0.4970 -0.7035 33959POPC H7R 2579 5.552 -0.468 16.092 0.0124 -0.6902 0.8774 33959POPC H7S 2580 5.394 -0.500 16.170 0.2149 0.6089 0.0957 33959POPC C28 2581 5.499 -0.319 16.235 0.3033 -0.2123 0.0268 33959POPC H8R 2582 5.565 -0.241 16.190 -0.1088 1.7603 2.5885 33959POPC H8S 2583 5.567 -0.370 16.306 -1.1194 -0.6366 1.1158 33959POPC C29 2584 5.386 -0.257 16.322 0.3223 0.1273 0.5824 33959POPC H91 2585 5.304 -0.326 16.345 0.1327 0.2409 0.2532 33959POPC C210 2586 5.365 -0.122 16.337 -0.4399 -0.1767 0.2904 33959POPC H101 2587 5.279 -0.088 16.396 -0.3415 1.5334 -0.4856 33959POPC C211 2588 5.454 -0.017 16.284 -0.7024 -0.3202 0.4964 33959POPC H11R 2589 5.520 -0.057 16.204 -0.8802 0.5484 -0.0899 33959POPC H11S 2590 5.517 0.012 16.370 2.8580 -2.0401 -1.3087 33959POPC C212 2591 5.365 0.096 16.227 0.0672 0.1027 -0.9643 33959POPC H12R 2592 5.432 0.184 16.211 -0.5654 0.8249 0.2162 33959POPC H12S 2593 5.299 0.128 16.310 2.7708 -1.2782 1.9085 33959POPC C213 2594 5.303 0.072 16.090 -0.2143 0.1362 0.5079 33959POPC H13R 2595 5.250 -0.026 16.089 -0.0456 0.0094 2.0655 33959POPC H13S 2596 5.380 0.062 16.010 1.3026 -0.3682 1.9701 33959POPC C214 2597 5.208 0.186 16.043 -0.0664 0.0539 -0.5945 33959POPC H14R 2598 5.262 0.282 16.027 0.6835 -0.1936 0.3767 33959POPC H14S 2599 5.127 0.197 16.119 -0.3859 -1.1700 -0.7321 33959POPC C215 2600 5.151 0.151 15.905 -0.4915 0.0992 0.4803 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5.804 0.140 16.087 0.3976 0.1696 -1.8020 33959POPC H4Y 2618 5.627 0.141 16.090 0.1637 -1.4337 -2.0143 33959POPC C35 2619 5.707 0.320 16.170 -0.0332 -0.0323 0.4880 33959POPC H5X 2620 5.629 0.392 16.137 -0.3463 0.1541 1.5843 33959POPC H5Y 2621 5.804 0.374 16.166 -0.6267 1.0925 0.7777 33959POPC C36 2622 5.693 0.283 16.316 -0.3414 -0.1953 1.0009 33959POPC H6X 2623 5.781 0.224 16.349 -0.3703 -0.4276 0.6671 33959POPC H6Y 2624 5.609 0.215 16.339 -1.7529 1.0415 -0.2588 33959POPC C37 2625 5.693 0.402 16.410 -0.2381 -0.4037 -0.1225 33959POPC H7X 2626 5.612 0.476 16.387 0.1707 -0.4518 -1.8779 33959POPC H7Y 2627 5.789 0.457 16.398 -0.6354 0.7943 1.7441 33959POPC C38 2628 5.687 0.363 16.555 -0.0498 0.1620 -0.0170 33959POPC H8X 2629 5.760 0.280 16.570 0.2289 0.7643 2.3267 33959POPC H8Y 2630 5.594 0.310 16.585 -0.3449 0.1143 -0.9757 33959POPC C39 2631 5.726 0.475 16.646 -0.3376 -0.2743 0.4099 33959POPC H9X 2632 5.647 0.553 16.645 0.3493 0.4349 0.8878 33959POPC H9Y 2633 5.818 0.528 16.615 -0.6217 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0.4254 33959POPC H15X 2650 5.855 -0.102 17.005 0.5573 0.2969 -0.7353 33959POPC H15Y 2651 5.906 -0.114 17.174 -0.7436 -1.8759 -0.4473 33959POPC C316 2652 6.071 -0.059 17.045 -0.6126 -0.6377 0.0205 33959POPC H16X 2653 6.112 -0.161 17.031 -2.0446 -1.5693 2.1047 33959POPC H16Y 2654 6.135 -0.018 17.126 0.0929 -2.0820 0.2199 33959POPC H16Z 2655 6.085 0.008 16.957 0.8399 1.5842 1.8122 33960POPC N 2656 7.344 1.311 15.080 0.4383 -0.1115 -0.0683 33960POPC C12 2657 7.354 1.207 15.192 0.8975 -0.0283 -0.1868 33960POPC H12A 2658 7.392 1.262 15.277 0.9461 1.3403 -1.0501 33960POPC H12B 2659 7.421 1.130 15.161 0.0834 -0.4917 -0.8356 33960POPC C13 2660 7.236 1.417 15.101 -0.0437 0.1721 -0.0757 33960POPC H13A 2661 7.137 1.372 15.099 -0.4951 1.1454 -0.1403 33960POPC H13B 2662 7.252 1.467 15.196 0.6791 0.8726 -0.5517 33960POPC H13C 2663 7.230 1.490 15.021 1.1084 -0.9104 -1.1987 33960POPC C14 2664 7.476 1.385 15.068 -0.5911 0.1210 -0.4188 33960POPC H14A 2665 7.483 1.439 14.975 0.1159 -0.1321 -0.5162 33960POPC H14B 2666 7.493 1.462 15.141 -4.3318 0.7476 -0.0094 33960POPC H14C 2667 7.552 1.309 15.056 -1.6619 -0.5480 -4.2850 33960POPC C15 2668 7.326 1.241 14.952 0.4173 0.1526 -0.3718 33960POPC H15A 2669 7.407 1.182 14.913 0.1427 1.2480 -2.8035 33960POPC H15B 2670 7.296 1.307 14.871 -0.1963 -0.0595 -0.3291 33960POPC H15C 2671 7.244 1.172 14.969 0.9448 -0.1998 0.8377 33960POPC C11 2672 7.217 1.154 15.243 -0.1921 0.5753 0.0085 33960POPC H11A 2673 7.167 1.234 15.302 0.7204 0.1405 1.4332 33960POPC H11B 2674 7.245 1.073 15.314 -0.5885 0.0099 -0.4664 33960POPC P 2675 6.985 1.120 15.151 -0.0584 0.2006 0.0897 33960POPC O13 2676 6.922 1.015 15.070 0.0819 0.1188 -0.3338 33960POPC O14 2677 6.943 1.264 15.120 0.0104 -0.2517 -0.6733 33960POPC O12 2678 7.142 1.103 15.131 -0.2648 0.7439 0.5833 33960POPC O11 2679 6.958 1.082 15.299 0.0820 -0.3692 -0.2948 33960POPC C1 2680 6.948 0.955 15.355 -0.1511 0.1345 -0.3863 33960POPC HA 2681 7.027 0.943 15.432 -1.7326 2.5173 1.7736 33960POPC HB 2682 6.963 0.878 15.276 1.3261 -0.5448 0.5140 33960POPC C2 2683 6.816 0.938 15.428 -0.2405 0.2233 0.2848 33960POPC HS 2684 6.738 0.943 15.350 -0.2930 -0.9002 0.2517 33960POPC O21 2685 6.804 1.045 15.526 -0.7284 -0.0733 -0.0814 33960POPC C21 2686 6.680 1.050 15.579 -0.0950 0.1024 -0.2358 33960POPC O22 2687 6.579 1.000 15.533 -0.6536 0.1909 -0.4975 33960POPC C22 2688 6.682 1.158 15.689 0.2280 -0.2221 -0.4296 33960POPC H2R 2689 6.585 1.162 15.743 -0.2218 -1.0959 -1.1476 33960POPC H2S 2690 6.711 1.256 15.646 -2.1431 0.0998 -1.4442 33960POPC C3 2691 6.799 0.793 15.484 0.5382 -0.0370 -0.1247 33960POPC HX 2692 6.825 0.730 15.395 0.5284 0.2894 -0.3599 33960POPC HY 2693 6.695 0.769 15.512 -0.0908 0.6570 -1.7529 33960POPC O31 2694 6.893 0.768 15.595 0.2007 0.1568 0.2113 33960POPC C31 2695 6.889 0.649 15.654 -0.0487 0.3102 0.1645 33960POPC O32 2696 6.803 0.565 15.639 -0.8651 0.1471 -0.0334 33960POPC C32 2697 7.001 0.653 15.759 -0.4177 0.3841 0.2463 33960POPC H2X 2698 6.981 0.750 15.809 -1.2332 1.0117 -1.2265 33960POPC H2Y 2699 7.101 0.643 15.712 -0.9973 -0.3521 -0.8597 33960POPC C23 2700 6.783 1.126 15.811 -0.0803 -1.0205 0.0717 33960POPC H3R 2701 6.765 1.209 15.883 -3.1726 -0.9124 -0.7246 33960POPC H3S 2702 6.885 1.128 15.766 -1.0704 1.2171 -2.2755 33960POPC C24 2703 6.763 0.983 15.875 0.0184 -0.3263 -0.4958 33960POPC H4R 2704 6.852 0.955 15.935 -1.6653 -0.0025 2.3451 33960POPC H4S 2705 6.765 0.915 15.787 1.7065 -0.5051 -0.3509 33960POPC C25 2706 6.635 0.959 15.958 0.5199 -0.4991 0.6274 33960POPC H5R 2707 6.546 0.974 15.892 1.2530 0.4641 -0.1708 33960POPC H5S 2708 6.633 1.033 16.040 -1.7803 0.5016 -0.2303 33960POPC C26 2709 6.639 0.820 16.017 0.4744 -0.5394 -0.7189 33960POPC H6R 2710 6.722 0.809 16.089 0.2553 -0.6013 -0.4756 33960POPC H6S 2711 6.648 0.751 15.930 -1.7832 0.4260 -1.7912 33960POPC C27 2712 6.499 0.786 16.086 -0.0878 0.7430 -0.0219 33960POPC H7R 2713 6.409 0.810 16.026 -1.8789 -0.9481 1.8702 33960POPC H7S 2714 6.496 0.849 16.177 0.5954 0.8045 -0.0318 33960POPC C28 2715 6.471 0.640 16.120 0.0230 0.0342 0.1329 33960POPC H8R 2716 6.469 0.585 16.024 -0.5148 0.3550 -0.0464 33960POPC H8S 2717 6.383 0.632 16.188 1.4889 0.2458 2.1740 33960POPC C29 2718 6.584 0.585 16.205 -0.5757 -0.3878 -0.2753 33960POPC H91 2719 6.597 0.645 16.297 -2.0886 1.1321 -1.0021 33960POPC C210 2720 6.671 0.487 16.175 -0.2630 -0.0982 -1.0666 33960POPC H101 2721 6.742 0.471 16.257 0.0608 0.5440 -1.2172 33960POPC C211 2722 6.677 0.395 16.058 0.0083 0.3451 0.4120 33960POPC H11R 2723 6.780 0.384 16.017 -0.7657 0.2098 -1.6198 33960POPC H11S 2724 6.611 0.438 15.980 0.8595 1.3335 0.2170 33960POPC C212 2725 6.632 0.248 16.109 -0.4599 -0.3249 0.8838 33960POPC H12R 2726 6.624 0.187 16.017 1.4544 -1.3533 1.3559 33960POPC H12S 2727 6.531 0.234 16.152 -1.3634 -2.1128 -1.5957 33960POPC C213 2728 6.738 0.185 16.200 0.8818 -0.6718 0.2477 33960POPC H13R 2729 6.745 0.249 16.290 -1.3539 -3.0289 2.2567 33960POPC H13S 2730 6.838 0.181 16.150 0.3774 -2.0535 -0.7310 33960POPC C214 2731 6.702 0.044 16.244 0.1308 0.2755 -0.2433 33960POPC H14R 2732 6.670 -0.016 16.157 1.4807 -1.9118 0.6865 33960POPC H14S 2733 6.611 0.052 16.308 -1.1085 -0.0348 -1.9057 33960POPC C215 2734 6.814 -0.021 16.325 -0.6334 0.1742 1.0239 33960POPC H15R 2735 6.900 -0.031 16.257 -1.3973 1.0301 -0.1004 33960POPC H15S 2736 6.793 -0.125 16.359 0.8041 0.0853 1.7009 33960POPC C216 2737 6.847 0.065 16.449 0.0085 -0.0721 0.2601 33960POPC H16R 2738 6.749 0.078 16.500 0.5750 1.4263 1.0465 33960POPC H16S 2739 6.898 0.160 16.423 0.0204 0.1895 1.1967 33960POPC C217 2740 6.937 -0.005 16.558 0.3792 -0.2846 -0.5825 33960POPC H17R 2741 6.888 -0.094 16.603 -0.2254 1.0728 1.5731 33960POPC H17S 2742 6.931 0.070 16.640 -2.0690 0.5548 -1.4254 33960POPC C218 2743 7.082 -0.020 16.510 0.7196 0.6829 0.1827 33960POPC H18R 2744 7.144 -0.079 16.581 2.5482 1.8718 -0.3647 33960POPC H18S 2745 7.141 0.073 16.505 1.3540 0.2708 -0.1725 33960POPC H18T 2746 7.074 -0.069 16.410 1.1217 -0.8262 0.8609 33960POPC C33 2747 6.989 0.532 15.861 0.0151 -0.6880 0.1931 33960POPC H3X 2748 7.012 0.439 15.804 0.5558 -0.5902 0.2433 33960POPC H3Y 2749 6.883 0.516 15.891 -0.0221 -0.5052 0.1614 33960POPC C34 2750 7.071 0.553 15.988 0.7889 0.3140 0.2960 33960POPC H4X 2751 7.056 0.660 16.013 -0.6279 0.5590 -1.3679 33960POPC H4Y 2752 7.174 0.527 15.958 -0.1079 -1.1786 -1.8046 33960POPC C35 2753 7.033 0.481 16.115 0.3133 0.0576 0.0857 33960POPC H5X 2754 7.045 0.371 16.105 2.0704 0.0950 1.2862 33960POPC H5Y 2755 6.927 0.498 16.145 0.1004 0.6827 -0.9591 33960POPC C36 2756 7.129 0.531 16.226 0.5781 -0.3684 0.0542 33960POPC H6X 2757 7.134 0.642 16.222 1.4807 -0.4183 -0.4509 33960POPC H6Y 2758 7.234 0.502 16.202 0.6235 -0.1353 -0.0219 33960POPC C37 2759 7.074 0.496 16.365 0.5499 0.8780 0.4659 33960POPC H7X 2760 7.062 0.387 16.382 -0.9656 0.6330 -1.7832 33960POPC H7Y 2761 6.973 0.534 16.391 -1.3477 -2.4871 -1.3776 33960POPC C38 2762 7.167 0.556 16.467 -0.4951 0.5957 -0.0616 33960POPC H8X 2763 7.167 0.667 16.459 -1.2632 0.6663 0.7806 33960POPC H8Y 2764 7.268 0.514 16.450 -0.6091 0.2710 0.0598 33960POPC C39 2765 7.127 0.527 16.614 -0.3070 0.1974 0.4871 33960POPC H9X 2766 7.095 0.425 16.645 -3.3817 0.9739 0.1025 33960POPC H9Y 2767 7.040 0.594 16.629 -1.0819 -0.8441 0.7881 33960POPC C310 2768 7.238 0.571 16.717 0.1502 -0.2557 -0.2773 33960POPC H10X 2769 7.265 0.672 16.679 1.5513 -0.6403 -0.3351 33960POPC H10Y 2770 7.329 0.509 16.706 0.5766 0.1135 0.9457 33960POPC C311 2771 7.194 0.565 16.858 0.1049 -0.4263 -0.5344 33960POPC H11X 2772 7.160 0.464 16.886 2.5982 -0.6204 2.2199 33960POPC H11Y 2773 7.108 0.632 16.881 -0.0821 -1.8652 3.9771 33960POPC C312 2774 7.310 0.588 16.963 0.5147 0.6709 -0.1793 33960POPC H12X 2775 7.373 0.674 16.931 -0.1318 1.4600 0.6423 33960POPC H12Y 2776 7.366 0.492 16.966 -0.0845 0.3476 1.5923 33960POPC C313 2777 7.248 0.615 17.101 -0.5099 0.0238 -0.3392 33960POPC H13X 2778 7.334 0.601 17.170 0.5151 -0.4928 -1.6923 33960POPC H13Y 2779 7.169 0.538 17.120 -0.5441 0.4004 1.2078 33960POPC C314 2780 7.199 0.761 17.127 -0.3160 0.8071 0.9305 33960POPC H14X 2781 7.110 0.782 17.063 -0.0266 -1.0324 -0.1359 33960POPC H14Y 2782 7.280 0.831 17.097 -0.0199 0.7986 1.6797 33960POPC C315 2783 7.165 0.771 17.277 0.8065 -0.9430 0.2913 33960POPC H15X 2784 7.248 0.725 17.334 1.2307 -0.7708 -0.1767 33960POPC H15Y 2785 7.071 0.714 17.292 -0.1729 0.6890 0.5887 33960POPC C316 2786 7.149 0.919 17.318 0.5086 -0.0201 -0.2229 33960POPC H16X 2787 7.095 0.930 17.414 1.4451 -1.8519 0.5693 33960POPC H16Y 2788 7.094 0.975 17.240 0.5960 0.5003 0.0811 33960POPC H16Z 2789 7.250 0.967 17.316 0.2261 0.5674 -2.2087 33961POPC N 2790 2.091 9.960 15.016 -0.2776 1.2124 -0.5236 33961POPC C12 2791 2.074 9.951 14.868 0.3529 -0.0292 0.1749 33961POPC H12A 2792 1.988 9.892 14.842 -1.4858 1.5054 2.4059 33961POPC H12B 2793 2.157 9.891 14.834 1.0282 -0.1899 1.9600 33961POPC C13 2794 1.995 10.048 15.083 0.0853 0.2972 0.4052 33961POPC H13A 2795 2.004 10.151 15.053 -1.8873 0.2199 -0.6448 33961POPC H13B 2796 1.894 10.019 15.058 -0.8038 0.5678 3.3875 33961POPC H13C 2797 2.000 10.034 15.189 3.0922 1.1494 0.4590 33961POPC C14 2798 2.061 9.824 15.074 -0.8539 -0.1960 -1.0142 33961POPC H14A 2799 2.078 9.829 15.181 -0.5677 -0.0324 -1.0671 33961POPC H14B 2800 1.961 9.788 15.057 -1.1600 0.1369 0.0007 33961POPC H14C 2801 2.121 9.750 15.023 -0.7539 -0.7418 -0.1309 33961POPC C15 2802 2.234 9.993 15.049 -0.8691 -0.4741 0.6928 33961POPC H15A 2803 2.291 9.910 15.011 1.6284 0.8203 1.4374 33961POPC H15B 2804 2.262 10.013 15.151 1.5166 -0.3840 0.0766 33961POPC H15C 2805 2.279 10.079 15.002 -1.6475 1.0322 2.5850 33961POPC C11 2806 2.069 10.088 14.794 -0.5200 0.2476 -0.6048 33961POPC H11A 2807 2.011 10.164 14.851 -2.5688 -1.8752 0.3093 33961POPC H11B 2808 2.013 10.079 14.698 0.8914 -2.8358 -1.2658 33961POPC P 2809 2.316 10.053 14.698 -0.4009 -0.0033 -0.0719 33961POPC O13 2810 2.364 10.138 14.587 0.1939 0.1132 0.1274 33961POPC O14 2811 2.262 9.923 14.655 -0.0281 -0.4657 0.8131 33961POPC O12 2812 2.201 10.134 14.781 -0.4011 -0.1353 -0.4554 33961POPC O11 2813 2.436 10.049 14.804 0.1633 -0.2770 -0.3862 33961POPC C1 2814 2.467 10.174 14.869 0.0108 0.9472 0.4197 33961POPC HA 2815 2.382 10.209 14.931 -0.0493 -1.9538 2.2042 33961POPC HB 2816 2.498 10.252 14.797 -2.1691 0.3258 -1.2899 33961POPC C2 2817 2.572 10.165 14.984 -0.3831 -0.2567 0.1903 33961POPC HS 2818 2.668 10.123 14.947 1.8007 2.6227 2.1564 33961POPC O21 2819 2.520 10.079 15.089 -0.0790 0.3832 0.1284 33961POPC C21 2820 2.617 10.017 15.160 0.5913 -0.6137 -0.2113 33961POPC O22 2821 2.733 10.042 15.159 0.1834 0.8794 -0.2936 33961POPC C22 2822 2.543 9.941 15.271 0.4335 -0.5457 0.5714 33961POPC H2R 2823 2.447 9.897 15.237 0.1831 0.3290 0.1200 33961POPC H2S 2824 2.519 10.022 15.343 -0.3774 0.5636 -0.9052 33961POPC C3 2825 2.619 10.305 15.043 0.3930 -0.1287 -0.5468 33961POPC HX 2826 2.679 10.369 14.974 1.6762 0.6820 1.2303 33961POPC HY 2827 2.692 10.273 15.121 0.4181 0.7774 -0.1872 33961POPC O31 2828 2.502 10.378 15.088 -0.9674 0.7355 -0.4668 33961POPC C31 2829 2.521 10.449 15.199 -0.3501 -0.3786 0.4754 33961POPC O32 2830 2.627 10.471 15.253 0.1200 -0.2615 0.4384 33961POPC C32 2831 2.392 10.513 15.239 -0.2343 -0.1466 0.2025 33961POPC H2X 2832 2.326 10.534 15.152 0.3214 1.1289 0.0697 33961POPC H2Y 2833 2.419 10.613 15.280 0.0520 -0.9648 2.1282 33961POPC C23 2834 2.627 9.835 15.331 -0.3868 -1.5801 -0.0660 33961POPC H3R 2835 2.716 9.882 15.378 -0.1427 -0.6440 -1.4103 33961POPC H3S 2836 2.659 9.765 15.250 -0.8976 -2.8035 0.7549 33961POPC C24 2837 2.554 9.751 15.426 0.5624 0.6267 0.1931 33961POPC H4R 2838 2.452 9.732 15.388 0.7247 -2.0337 0.9158 33961POPC H4S 2839 2.546 9.799 15.526 3.0754 1.2926 0.1478 33961POPC C25 2840 2.613 9.606 15.434 -0.2097 -0.9812 -0.0830 33961POPC H5R 2841 2.702 9.618 15.499 1.0206 -0.8182 -1.7643 33961POPC H5S 2842 2.650 9.560 15.340 0.3101 0.7008 -0.7352 33961POPC C26 2843 2.508 9.516 15.506 0.4675 -0.0037 -0.1369 33961POPC H6R 2844 2.412 9.529 15.452 0.9373 2.2103 -0.5487 33961POPC H6S 2845 2.489 9.557 15.608 1.1370 -0.5622 0.2231 33961POPC C27 2846 2.557 9.376 15.532 -0.0334 0.2860 0.1592 33961POPC H7R 2847 2.579 9.326 15.435 1.7137 -0.8406 1.0947 33961POPC H7S 2848 2.474 9.316 15.573 -2.7304 1.6825 -2.7831 33961POPC C28 2849 2.684 9.373 15.618 0.1504 0.5454 -0.3983 33961POPC H8R 2850 2.682 9.432 15.711 2.5104 -3.0855 2.2267 33961POPC H8S 2851 2.778 9.410 15.572 0.1812 0.6879 -0.2205 33961POPC C29 2852 2.717 9.223 15.659 0.3589 0.4515 -0.5625 33961POPC H91 2853 2.714 9.149 15.578 -0.7106 -0.3840 0.2173 33961POPC C210 2854 2.708 9.160 15.777 -0.3103 0.0462 0.3345 33961POPC H101 2855 2.714 9.050 15.779 -2.4069 -0.0947 0.9004 33961POPC C211 2856 2.695 9.231 15.910 0.0923 0.0301 0.4896 33961POPC H11R 2857 2.598 9.217 15.961 0.8106 -1.0633 1.5974 33961POPC H11S 2858 2.722 9.338 15.895 -2.0503 0.4944 -0.4895 33961POPC C212 2859 2.809 9.172 16.000 1.1854 0.3678 -0.1850 33961POPC H12R 2860 2.911 9.204 15.971 1.7166 -1.3648 -0.3239 33961POPC H12S 2861 2.807 9.061 15.997 1.1585 0.2789 1.6456 33961POPC C213 2862 2.789 9.195 16.150 -0.0252 -0.0614 -0.6437 33961POPC H13R 2863 2.695 9.141 16.178 -0.3735 -0.5459 -2.6316 33961POPC H13S 2864 2.773 9.300 16.181 1.7807 0.4392 -1.3038 33961POPC C214 2865 2.911 9.150 16.228 -0.0220 0.0243 -0.2741 33961POPC H14R 2866 3.009 9.200 16.211 1.0748 -2.2723 -1.0581 33961POPC H14S 2867 2.947 9.051 16.192 3.3254 1.4939 -1.4258 33961POPC C215 2868 2.876 9.153 16.381 -0.1222 0.5638 -0.5383 33961POPC H15R 2869 2.777 9.103 16.395 -0.3561 0.9954 -0.6144 33961POPC H15S 2870 2.863 9.255 16.423 -1.7624 0.2310 -0.1649 33961POPC C216 2871 2.972 9.070 16.464 -0.1717 -0.0214 0.2273 33961POPC H16R 2872 3.061 9.131 16.487 0.3074 -0.5582 -0.1536 33961POPC H16S 2873 3.004 8.984 16.401 1.5862 -0.3889 1.5529 33961POPC C217 2874 2.905 9.013 16.589 -0.3652 0.5758 0.0105 33961POPC H17R 2875 2.852 8.917 16.569 2.4083 -0.8474 -1.1989 33961POPC H17S 2876 2.823 9.081 16.617 -0.6871 -0.9996 3.2614 33961POPC C218 2877 3.011 8.979 16.699 -0.9480 0.0553 0.0973 33961POPC H18R 2878 3.081 9.065 16.708 -1.1603 0.3488 -0.8625 33961POPC H18S 2879 3.056 8.881 16.674 -0.0061 0.6409 -0.5880 33961POPC H18T 2880 2.955 8.952 16.791 -0.1176 1.5511 1.0814 33961POPC C33 2881 2.308 10.425 15.342 -0.1149 0.6327 0.4766 33961POPC H3X 2882 2.211 10.475 15.362 -1.7310 -1.1661 -2.2217 33961POPC H3Y 2883 2.374 10.411 15.430 1.5392 -0.8435 -0.9343 33961POPC C34 2884 2.236 10.298 15.278 0.7731 0.3516 -0.2122 33961POPC H4X 2885 2.303 10.253 15.202 -0.9253 -0.1553 -1.4811 33961POPC H4Y 2886 2.141 10.324 15.226 -0.1832 -3.1346 -0.4363 33961POPC C35 2887 2.206 10.193 15.376 0.2036 -0.3996 -0.0651 33961POPC H5X 2888 2.187 10.099 15.321 -2.6863 -1.3874 2.3539 33961POPC H5Y 2889 2.113 10.215 15.432 -0.3417 -1.0483 -0.6995 33961POPC C36 2890 2.310 10.171 15.473 -0.3971 -0.2393 0.3330 33961POPC H6X 2891 2.327 10.249 15.550 1.6930 -1.5134 1.2755 33961POPC H6Y 2892 2.407 10.172 15.419 -0.2374 0.0997 0.6271 33961POPC C37 2893 2.286 10.033 15.543 0.2797 -0.1050 0.3803 33961POPC H7X 2894 2.327 9.950 15.481 3.2596 -0.0616 2.1030 33961POPC H7Y 2895 2.177 10.015 15.558 0.1777 -0.4444 -0.6629 33961POPC C38 2896 2.357 10.017 15.677 0.0356 0.5829 -0.1799 33961POPC H8X 2897 2.361 9.910 15.707 0.9419 0.4339 -0.7991 33961POPC H8Y 2898 2.307 10.076 15.757 2.1720 -0.3103 1.9684 33961POPC C39 2899 2.502 10.066 15.682 0.1323 -0.1730 -0.2168 33961POPC H9X 2900 2.500 10.176 15.664 -1.1406 -0.0646 0.4895 33961POPC H9Y 2901 2.548 10.013 15.596 0.8677 1.2598 -0.7477 33961POPC C310 2902 2.582 10.036 15.811 -0.2008 -0.6855 -0.2637 33961POPC H10X 2903 2.659 10.115 15.822 -0.3930 -0.7319 1.7368 33961POPC H10Y 2904 2.626 9.934 15.802 0.8983 -0.3110 0.5975 33961POPC C311 2905 2.500 10.049 15.943 -0.0709 -0.2333 -0.2195 33961POPC H11X 2906 2.422 9.970 15.936 0.3831 -0.5619 -2.2138 33961POPC H11Y 2907 2.475 10.156 15.954 3.6592 0.7389 0.3773 33961POPC C312 2908 2.595 10.016 16.052 -0.3530 -0.8382 -0.3139 33961POPC H12X 2909 2.677 10.092 16.060 0.8410 -1.9308 -1.6362 33961POPC H12Y 2910 2.657 9.925 16.043 2.9254 1.0535 1.1161 33961POPC C313 2911 2.520 10.007 16.180 0.0350 -0.3804 0.5611 33961POPC H13X 2912 2.432 9.939 16.174 -0.4859 0.1335 1.9605 33961POPC H13Y 2913 2.483 10.111 16.186 1.3888 0.2899 -1.7590 33961POPC C314 2914 2.604 9.972 16.302 -0.2394 -0.5302 -0.5854 33961POPC H14X 2915 2.668 10.061 16.320 -0.1168 -0.4974 -1.1454 33961POPC H14Y 2916 2.665 9.882 16.285 -0.8266 -1.1125 0.3045 33961POPC C315 2917 2.526 9.955 16.433 0.5590 -0.1676 0.4264 33961POPC H15X 2918 2.593 9.919 16.514 1.0503 -0.1399 0.0363 33961POPC H15Y 2919 2.446 9.880 16.413 -0.7730 1.4094 -0.3724 33961POPC C316 2920 2.446 10.074 16.485 -0.4875 -0.7413 -0.5723 33961POPC H16X 2921 2.394 10.144 16.416 0.4513 2.1149 1.4180 33961POPC H16Y 2922 2.521 10.137 16.537 1.2987 -1.1215 -2.5765 33961POPC H16Z 2923 2.382 10.039 16.569 2.9412 -0.6498 2.3290 33962POPC N 2924 3.613 1.493 14.728 -0.0382 0.5537 0.4738 33962POPC C12 2925 3.524 1.372 14.761 0.1696 -0.1135 -0.2205 33962POPC H12A 2926 3.512 1.305 14.677 0.0120 -0.7895 0.3287 33962POPC H12B 2927 3.427 1.418 14.761 0.6209 0.8813 0.3784 33962POPC C13 2928 3.668 1.576 14.841 0.0790 0.6605 0.2252 33962POPC H13A 2929 3.589 1.607 14.908 -1.2539 1.2065 -1.5034 33962POPC H13B 2930 3.746 1.527 14.897 -0.7171 2.5457 3.1877 33962POPC H13C 2931 3.721 1.663 14.806 0.8571 -0.2790 -1.0082 33962POPC C14 2932 3.735 1.452 14.652 0.5797 0.0356 0.3587 33962POPC H14A 2933 3.801 1.390 14.711 -0.5694 0.1513 1.8244 33962POPC H14B 2934 3.702 1.380 14.578 0.2084 -0.1906 0.7352 33962POPC H14C 2935 3.785 1.539 14.612 0.7877 0.6968 1.9830 33962POPC C15 2936 3.531 1.577 14.640 0.4257 0.0429 -0.4705 33962POPC H15A 2937 3.436 1.601 14.685 0.7731 1.6978 -0.5344 33962POPC H15B 2938 3.527 1.543 14.537 0.3892 -0.3103 -0.3526 33962POPC H15C 2939 3.572 1.677 14.638 1.2926 -0.2204 1.7485 33962POPC C11 2940 3.544 1.290 14.887 0.1539 0.1370 -0.0799 33962POPC H11A 2941 3.471 1.207 14.899 0.6379 -0.4286 -0.9550 33962POPC H11B 2942 3.527 1.356 14.974 1.7412 0.2224 0.1926 33962POPC P 2943 3.695 1.091 14.796 -0.3736 0.2155 -0.1210 33962POPC O13 2944 3.842 1.089 14.786 -0.3133 -0.2095 0.1516 33962POPC O14 2945 3.617 1.086 14.671 -0.0472 0.0214 -0.1196 33962POPC O12 2946 3.675 1.233 14.880 0.0973 -0.3308 -0.0826 33962POPC O11 2947 3.641 0.986 14.894 -0.1977 0.3297 0.1820 33962POPC C1 2948 3.653 1.001 15.033 0.8753 -0.0498 0.2887 33962POPC HA 2949 3.600 1.092 15.068 0.9618 1.0088 -2.1415 33962POPC HB 2950 3.759 1.012 15.065 1.6246 -4.1025 -0.1552 33962POPC C2 2951 3.605 0.868 15.107 -0.1377 -0.4712 0.2175 33962POPC HS 2952 3.662 0.788 15.056 1.8318 -1.0561 3.0971 33962POPC O21 2953 3.461 0.850 15.080 -0.3026 -0.0722 -0.4503 33962POPC C21 2954 3.413 0.747 15.134 0.0532 -0.1800 0.3533 33962POPC O22 2955 3.474 0.660 15.196 -0.0015 -0.8762 0.0586 33962POPC C22 2956 3.266 0.749 15.094 0.1025 -0.0666 0.5794 33962POPC H2R 2957 3.263 0.722 14.986 -1.9541 0.3880 0.4857 33962POPC H2S 2958 3.225 0.852 15.092 1.0879 0.3311 -0.4593 33962POPC C3 2959 3.647 0.872 15.255 -0.2494 -0.0087 0.4230 33962POPC HX 2960 3.756 0.888 15.250 -0.3305 0.6375 0.6864 33962POPC HY 2961 3.619 0.780 15.312 -1.1493 -0.6129 -0.9432 33962POPC O31 2962 3.578 0.981 15.324 -0.1164 -0.0561 -0.4228 33962POPC C31 2963 3.626 1.002 15.447 -0.1104 0.6058 0.0892 33962POPC O32 2964 3.711 0.933 15.505 0.4686 0.1108 -0.3897 33962POPC C32 2965 3.543 1.114 15.507 0.7621 -0.2165 0.0334 33962POPC H2X 2966 3.438 1.090 15.478 0.2473 1.0733 0.7304 33962POPC H2Y 2967 3.574 1.208 15.456 -2.1880 1.3473 0.8730 33962POPC C23 2968 3.180 0.653 15.183 0.5344 -0.0022 0.2457 33962POPC H3R 2969 3.217 0.549 15.174 0.9713 0.3045 -2.2917 33962POPC H3S 2970 3.089 0.641 15.120 0.1124 -0.4652 0.9310 33962POPC C24 2971 3.121 0.720 15.310 0.6932 0.3537 -0.0746 33962POPC H4R 2972 3.055 0.643 15.355 -0.1114 1.9296 1.6118 33962POPC H4S 2973 3.064 0.811 15.281 0.5166 0.6398 1.1247 33962POPC C25 2974 3.229 0.755 15.410 -0.3778 -0.3422 -0.6165 33962POPC H5R 2975 3.286 0.839 15.364 -1.1248 -0.9239 -2.7407 33962POPC H5S 2976 3.304 0.673 15.413 0.6151 0.5041 -1.4108 33962POPC C26 2977 3.188 0.780 15.553 0.0345 0.4627 -0.0219 33962POPC H6R 2978 3.082 0.755 15.573 -0.8252 3.8767 0.4247 33962POPC H6S 2979 3.187 0.890 15.573 0.4022 0.1160 2.2047 33962POPC C27 2980 3.291 0.728 15.655 -0.7001 -0.3089 -0.3275 33962POPC H7R 2981 3.385 0.786 15.661 0.2291 -1.8601 0.8995 33962POPC H7S 2982 3.328 0.624 15.643 1.8310 0.6897 -1.9127 33962POPC C28 2983 3.241 0.730 15.805 -0.3015 -0.6128 -0.2266 33962POPC H8R 2984 3.162 0.652 15.820 -1.2227 0.5645 1.3470 33962POPC H8S 2985 3.200 0.832 15.822 0.5254 0.1913 -2.6866 33962POPC C29 2986 3.352 0.714 15.911 -0.0958 -0.3724 0.1745 33962POPC H91 2987 3.436 0.783 15.895 -0.2523 -0.3738 -0.6970 33962POPC C210 2988 3.346 0.643 16.024 -0.5145 0.3377 0.2216 33962POPC H101 2989 3.437 0.631 16.084 -1.6408 -0.1284 1.9177 33962POPC C211 2990 3.229 0.556 16.071 -0.4125 -0.2406 0.0002 33962POPC H11R 2991 3.249 0.452 16.038 0.1664 -0.7506 1.8434 33962POPC H11S 2992 3.134 0.600 16.034 0.3402 1.4525 -0.0427 33962POPC C212 2993 3.200 0.541 16.224 -0.2255 0.3980 0.1973 33962POPC H12R 2994 3.170 0.643 16.256 1.4511 1.2949 -0.9345 33962POPC H12S 2995 3.301 0.517 16.265 -1.3465 -2.5436 1.5223 33962POPC C213 2996 3.089 0.436 16.254 -0.2449 -0.2697 -0.2523 33962POPC H13R 2997 3.125 0.331 16.246 -0.0345 -0.1899 -0.3602 33962POPC H13S 2998 3.008 0.449 16.179 0.3425 -0.0571 -0.8703 33962POPC C214 2999 3.026 0.459 16.401 -0.2367 -0.4996 1.0767 33962POPC H14R 3000 2.941 0.388 16.417 -2.2293 0.7989 -2.5882 33962POPC H14S 3001 2.973 0.556 16.389 3.3193 1.3631 -1.6473 33962POPC C215 3002 3.128 0.457 16.516 -0.2553 -0.4037 -0.1072 33962POPC H15R 3003 3.227 0.485 16.475 -0.0674 1.0489 1.2373 33962POPC H15S 3004 3.140 0.356 16.561 -0.5574 0.8216 3.0256 33962POPC C216 3005 3.098 0.556 16.630 0.4094 0.0477 0.2602 33962POPC H16R 3006 3.052 0.647 16.586 1.6841 -0.6471 -2.7394 33962POPC H16S 3007 3.189 0.577 16.691 0.1908 3.6304 -0.4090 33962POPC C217 3008 2.985 0.502 16.720 -0.3960 0.2715 0.2378 33962POPC H17R 3009 2.887 0.486 16.669 0.0615 0.2683 -0.6536 33962POPC H17S 3010 2.949 0.579 16.793 -2.0621 1.4673 -1.7151 33962POPC C218 3011 3.009 0.365 16.794 0.1380 0.2931 -0.1582 33962POPC H18R 3012 3.081 0.380 16.877 -0.8828 3.4047 0.3001 33962POPC H18S 3013 3.034 0.284 16.722 2.5740 0.3707 0.5185 33962POPC H18T 3014 2.913 0.333 16.840 0.9766 -0.2787 1.2564 33962POPC C33 3015 3.555 1.134 15.657 -0.5882 -0.2089 0.4100 33962POPC H3X 3016 3.526 1.241 15.663 -3.4613 -0.8133 -1.1453 33962POPC H3Y 3017 3.661 1.117 15.686 -0.2569 -1.5671 -1.4997 33962POPC C34 3018 3.464 1.048 15.741 -0.7167 -0.7026 -0.0377 33962POPC H4X 3019 3.499 0.942 15.743 1.0817 -0.1886 -1.5941 33962POPC H4Y 3020 3.363 1.048 15.695 -0.6271 1.0348 -0.2903 33962POPC C35 3021 3.451 1.104 15.887 -0.7809 0.4386 0.9312 33962POPC H5X 3022 3.364 1.044 15.920 -0.1145 -2.4029 -1.9908 33962POPC H5Y 3023 3.421 1.211 15.887 1.3608 1.1113 -0.9830 33962POPC C36 3024 3.564 1.070 15.984 0.5655 0.0572 -0.2975 33962POPC H6X 3025 3.663 1.101 15.944 -0.2023 1.7356 -0.9957 33962POPC H6Y 3026 3.556 0.961 16.004 -1.9840 -0.4783 -3.3949 33962POPC C37 3027 3.533 1.145 16.110 -0.0403 0.4841 0.5809 33962POPC H7X 3028 3.428 1.121 16.141 -0.2435 0.4605 -0.1070 33962POPC H7Y 3029 3.539 1.255 16.097 0.7946 0.5205 1.2177 33962POPC C38 3030 3.620 1.085 16.224 -0.6361 0.4840 -0.1377 33962POPC H8X 3031 3.726 1.084 16.191 -1.0956 -0.6620 -1.6631 33962POPC H8Y 3032 3.590 0.983 16.257 -0.3921 1.2731 2.7972 33962POPC C39 3033 3.614 1.184 16.352 0.6311 0.4195 -0.3184 33962POPC H9X 3034 3.508 1.164 16.380 1.1850 -1.8593 0.3564 33962POPC H9Y 3035 3.619 1.289 16.315 0.5172 -0.0728 -1.8259 33962POPC C310 3036 3.702 1.139 16.474 -0.4764 -0.4053 -0.2191 33962POPC H10X 3037 3.809 1.157 16.449 -0.3780 0.7709 0.9259 33962POPC H10Y 3038 3.681 1.032 16.495 0.6418 -0.3392 1.4709 33962POPC C311 3039 3.658 1.220 16.604 -0.4519 0.1163 0.4472 33962POPC H11X 3040 3.561 1.172 16.633 -0.8653 0.8585 0.3169 33962POPC H11Y 3041 3.644 1.329 16.588 -2.5869 -0.1787 -0.0337 33962POPC C312 3042 3.759 1.195 16.721 -0.2574 -0.3527 0.0794 33962POPC H12X 3043 3.844 1.260 16.692 -0.0221 -1.3689 -1.6516 33962POPC H12Y 3044 3.795 1.090 16.724 -1.4477 -0.7506 1.2119 33962POPC C313 3045 3.697 1.239 16.859 -0.3772 -0.1982 -0.5997 33962POPC H13X 3046 3.607 1.179 16.886 -0.3136 0.3443 0.9148 33962POPC H13Y 3047 3.663 1.345 16.852 1.1841 0.3036 -1.0653 33962POPC C314 3048 3.788 1.221 16.986 -0.4145 -0.5101 -0.2313 33962POPC H14X 3049 3.824 1.116 16.992 -1.5770 -0.9003 0.1986 33962POPC H14Y 3050 3.712 1.240 17.064 1.3632 0.1970 1.4048 33962POPC C315 3051 3.903 1.321 17.005 0.2136 0.2259 0.0344 33962POPC H15X 3052 3.865 1.422 16.979 0.6031 1.2539 3.0833 33962POPC H15Y 3053 3.986 1.300 16.935 1.9391 0.1509 2.0137 33962POPC C316 3054 3.964 1.315 17.143 -0.0616 -0.1291 -0.2370 33962POPC H16X 3055 4.047 1.386 17.163 0.5455 -0.7221 -0.5874 33962POPC H16Y 3056 4.010 1.215 17.163 0.2470 0.0315 -0.1250 33962POPC H16Z 3057 3.875 1.321 17.209 -0.3486 0.8666 -0.6929 33963POPC N 3058 1.624 2.797 14.876 0.0822 0.4329 -0.2359 33963POPC C12 3059 1.537 2.868 14.975 -0.4824 0.0382 -0.1056 33963POPC H12A 3060 1.570 2.845 15.075 1.4429 -1.4266 -1.0229 33963POPC H12B 3061 1.438 2.826 14.963 -0.2837 -0.2820 -0.6782 33963POPC C13 3062 1.603 2.837 14.733 -0.1003 0.3442 0.3662 33963POPC H13A 3063 1.599 2.945 14.739 0.2891 0.3098 1.7530 33963POPC H13B 3064 1.678 2.804 14.663 0.6990 0.6713 1.0420 33963POPC H13C 3065 1.507 2.800 14.700 -0.1648 -1.4229 2.3221 33963POPC C14 3066 1.769 2.837 14.902 -0.1815 0.4768 0.1901 33963POPC H14A 3067 1.817 2.812 14.996 0.8218 -1.2074 -0.7097 33963POPC H14B 3068 1.835 2.796 14.827 -1.2319 -3.1165 1.0017 33963POPC H14C 3069 1.774 2.944 14.887 0.3466 0.1150 -2.8870 33963POPC C15 3070 1.632 2.651 14.884 -0.3007 0.1524 0.1624 33963POPC H15A 3071 1.702 2.617 14.809 -0.3516 0.0291 0.1710 33963POPC H15B 3072 1.537 2.603 14.868 -0.0451 -1.0265 1.8895 33963POPC H15C 3073 1.675 2.620 14.978 0.7288 -2.3807 -1.0562 33963POPC C11 3074 1.527 3.022 14.972 -0.8164 -0.0163 0.7388 33963POPC H11A 3075 1.624 3.055 14.929 -1.2293 -0.5137 -0.6342 33963POPC H11B 3076 1.517 3.058 15.076 -0.2563 -2.8987 1.8652 33963POPC P 3077 1.276 3.047 14.912 0.2055 -0.1010 0.5541 33963POPC O13 3078 1.251 2.903 14.875 0.0664 -0.2627 -0.2264 33963POPC O14 3079 1.197 3.148 14.833 -0.1472 -0.2657 0.3704 33963POPC O12 3080 1.426 3.072 14.886 -0.1848 0.0757 0.2488 33963POPC O11 3081 1.259 3.068 15.065 0.1691 -0.4019 -0.5616 33963POPC C1 3082 1.181 2.998 15.146 -0.2746 0.9344 -0.1160 33963POPC HA 3083 1.105 2.935 15.094 -0.7865 0.8389 0.7362 33963POPC HB 3084 1.122 3.073 15.203 0.5179 0.3729 1.4831 33963POPC C2 3085 1.262 2.923 15.256 0.9570 0.6355 0.6371 33963POPC HS 3086 1.202 2.934 15.348 -1.9975 1.6987 -1.2591 33963POPC O21 3087 1.397 2.975 15.269 -0.1262 0.2818 -0.1796 33963POPC C21 3088 1.407 3.057 15.376 -0.4529 0.2733 0.0297 33963POPC O22 3089 1.316 3.113 15.432 0.2899 -0.2149 0.8039 33963POPC C22 3090 1.555 3.092 15.392 0.7250 0.1544 0.0065 33963POPC H2R 3091 1.597 3.127 15.295 0.2937 0.8225 0.0558 33963POPC H2S 3092 1.608 2.998 15.420 1.8069 0.5731 -0.5559 33963POPC C3 3093 1.259 2.772 15.240 -0.0372 -0.3990 0.3632 33963POPC HX 3094 1.299 2.749 15.139 -1.0417 -0.7637 0.0355 33963POPC HY 3095 1.153 2.738 15.233 -0.3709 0.8256 -1.0605 33963POPC O31 3096 1.330 2.703 15.338 -0.5804 0.8659 -0.0733 33963POPC C31 3097 1.461 2.685 15.315 1.1689 0.2115 0.4200 33963POPC O32 3098 1.526 2.733 15.229 0.2940 -0.3539 0.5252 33963POPC C32 3099 1.519 2.583 15.416 0.1328 0.1032 -0.6392 33963POPC H2X 3100 1.595 2.532 15.354 -0.5313 -0.8964 -0.6615 33963POPC H2Y 3101 1.435 2.513 15.441 0.3567 0.1296 0.2127 33963POPC C23 3102 1.584 3.196 15.495 0.1806 -0.0876 -0.5812 33963POPC H3R 3103 1.548 3.171 15.597 -1.4686 0.6464 -0.9492 33963POPC H3S 3104 1.531 3.287 15.462 -0.3793 -0.6104 -1.1255 33963POPC C24 3105 1.730 3.232 15.508 0.2944 -0.2784 -0.4393 33963POPC H4R 3106 1.744 3.328 15.563 -2.6696 -0.3590 0.6302 33963POPC H4S 3107 1.766 3.241 15.404 -0.1854 0.3789 -0.5567 33963POPC C25 3108 1.813 3.127 15.588 0.0872 -0.0951 0.3756 33963POPC H5R 3109 1.905 3.127 15.526 0.0421 -0.8312 0.3020 33963POPC H5S 3110 1.767 3.025 15.589 1.1244 -0.6105 -1.1391 33963POPC C26 3111 1.852 3.158 15.735 -0.3851 -0.8056 0.5117 33963POPC H6R 3112 1.752 3.166 15.784 -0.6246 2.7933 -0.2783 33963POPC H6S 3113 1.889 3.263 15.746 -1.9038 -0.4360 2.7525 33963POPC C27 3114 1.958 3.063 15.801 -0.0704 0.2852 0.4242 33963POPC H7R 3115 2.055 3.104 15.767 -0.3581 -0.2741 -1.1284 33963POPC H7S 3116 1.954 2.965 15.749 0.6989 1.1153 -1.2570 33963POPC C28 3117 1.952 3.054 15.956 -0.1794 -0.2545 0.3273 33963POPC H8R 3118 2.014 2.974 16.002 -1.9719 -1.0021 1.5445 33963POPC H8S 3119 1.852 3.008 15.968 -0.6968 0.6440 -0.4499 33963POPC C29 3120 1.966 3.185 16.025 -0.6432 -0.2199 0.2499 33963POPC H91 3121 2.045 3.253 15.990 -1.6954 0.7312 -0.3511 33963POPC C210 3122 1.916 3.219 16.145 -0.4608 -0.2725 -1.1514 33963POPC H101 3123 1.949 3.315 16.189 3.1177 -2.7384 2.2100 33963POPC C211 3124 1.838 3.135 16.245 -0.5401 0.1546 0.0203 33963POPC H11R 3125 1.889 3.146 16.343 0.0416 3.0336 -0.5178 33963POPC H11S 3126 1.829 3.027 16.218 2.7144 0.4001 -2.5775 33963POPC C212 3127 1.697 3.195 16.258 0.5185 0.3418 -0.0387 33963POPC H12R 3128 1.641 3.180 16.163 -0.5733 -1.2932 0.8145 33963POPC H12S 3129 1.701 3.302 16.285 0.2149 0.3031 0.1647 33963POPC C213 3130 1.598 3.130 16.364 -0.7160 0.4149 0.2715 33963POPC H13R 3131 1.613 3.021 16.351 -2.6844 0.2395 -0.9353 33963POPC H13S 3132 1.494 3.156 16.333 0.0649 2.2892 -0.8978 33963POPC C214 3133 1.614 3.182 16.504 -0.2744 0.7668 -0.1354 33963POPC H14R 3134 1.572 3.281 16.532 0.3935 0.5532 1.8229 33963POPC H14S 3135 1.721 3.190 16.532 0.0514 -1.4640 -0.5642 33963POPC C215 3136 1.548 3.078 16.600 -0.6337 -0.2158 -0.0842 33963POPC H15R 3137 1.618 2.993 16.606 -0.1677 0.0137 -1.8964 33963POPC H15S 3138 1.446 3.052 16.564 -0.6388 -0.6114 0.2131 33963POPC C216 3139 1.521 3.131 16.743 0.2379 -0.4530 0.1496 33963POPC H16R 3140 1.447 3.214 16.738 -0.5710 -1.1496 0.1351 33963POPC H16S 3141 1.614 3.165 16.792 -0.2582 1.1102 0.0575 33963POPC C217 3142 1.471 3.021 16.832 0.0746 0.1117 -0.1808 33963POPC H17R 3143 1.560 2.954 16.838 1.0602 1.2045 -1.7673 33963POPC H17S 3144 1.384 2.970 16.787 -0.3076 1.2542 -0.7736 33963POPC C218 3145 1.436 3.068 16.973 1.0797 0.1357 -0.1006 33963POPC H18R 3146 1.515 3.138 17.006 0.8366 0.3961 -0.0719 33963POPC H18S 3147 1.416 2.982 17.041 -0.9483 -0.3721 -1.2446 33963POPC H18T 3148 1.341 3.126 16.965 0.4769 -1.0086 -2.2621 33963POPC C33 3149 1.592 2.668 15.520 0.6431 0.1200 -0.0723 33963POPC H3X 3150 1.650 2.746 15.466 1.3073 -1.6583 -2.0580 33963POPC H3Y 3151 1.669 2.603 15.567 -1.8057 -2.2465 0.9370 33963POPC C34 3152 1.500 2.739 15.619 1.0863 0.2660 0.1710 33963POPC H4X 3153 1.428 2.664 15.659 0.4289 0.8567 0.1039 33963POPC H4Y 3154 1.428 2.813 15.579 0.2717 -0.2622 0.6304 33963POPC C35 3155 1.575 2.799 15.736 0.5389 0.1589 -0.3443 33963POPC H5X 3156 1.618 2.890 15.689 0.7409 -0.2047 -0.8692 33963POPC H5Y 3157 1.642 2.721 15.778 -1.8438 -0.1980 3.2271 33963POPC C36 3158 1.487 2.848 15.849 -0.1391 0.7906 0.1380 33963POPC H6X 3159 1.554 2.901 15.920 -0.2384 -1.7486 2.2374 33963POPC H6Y 3160 1.439 2.762 15.900 -0.2850 1.1872 0.6850 33963POPC C37 3161 1.375 2.952 15.820 -0.2184 -0.8177 -0.3344 33963POPC H7X 3162 1.317 2.926 15.728 -0.3047 -1.7016 -0.0393 33963POPC H7Y 3163 1.430 3.046 15.800 0.6015 -0.7674 1.9214 33963POPC C38 3164 1.274 2.971 15.935 -0.5555 0.6746 -0.1457 33963POPC H8X 3165 1.252 2.870 15.976 2.7347 1.0300 2.9620 33963POPC H8Y 3166 1.189 3.023 15.887 1.1768 2.3336 -1.5619 33963POPC C39 3167 1.334 3.045 16.054 0.0174 -0.9131 0.8675 33963POPC H9X 3168 1.365 3.145 16.015 1.6251 -1.4107 0.7728 33963POPC H9Y 3169 1.423 2.984 16.080 0.2066 -0.3869 1.4923 33963POPC C310 3170 1.235 3.052 16.175 0.7454 0.1314 0.1477 33963POPC H10X 3171 1.135 3.095 16.153 -0.1201 -0.8239 1.9907 33963POPC H10Y 3172 1.270 3.116 16.260 1.9759 -1.1106 0.6088 33963POPC C311 3173 1.213 2.909 16.241 -0.4988 0.4583 0.5577 33963POPC H11X 3174 1.320 2.886 16.261 -0.1439 0.3675 -1.2217 33963POPC H11Y 3175 1.178 2.837 16.164 2.3361 0.3463 -0.7777 33963POPC C312 3176 1.142 2.900 16.378 -0.3672 0.6502 0.6532 33963POPC H12X 3177 1.091 2.999 16.382 -1.0575 0.3619 -0.4363 33963POPC H12Y 3178 1.199 2.881 16.471 -1.6155 -2.2074 0.9285 33963POPC C313 3179 1.029 2.798 16.366 0.1783 0.4266 -0.2126 33963POPC H13X 3180 1.066 2.693 16.359 1.3907 0.7049 1.4364 33963POPC H13Y 3181 0.972 2.812 16.272 -1.3924 -1.1299 0.4488 33963POPC C314 3182 0.929 2.809 16.481 0.1537 -0.1509 -0.1872 33963POPC H14X 3183 0.893 2.913 16.491 0.8094 -0.1768 4.6306 33963POPC H14Y 3184 0.989 2.790 16.573 3.6489 0.2947 -2.2039 33963POPC C315 3185 0.809 2.721 16.448 0.2716 0.5576 -0.1954 33963POPC H15X 3186 0.842 2.615 16.448 -0.0440 0.4390 -1.4388 33963POPC H15Y 3187 0.762 2.749 16.351 1.8749 -0.3890 -1.3030 33963POPC C316 3188 0.701 2.732 16.561 0.2226 -0.6921 -0.5669 33963POPC H16X 3189 0.655 2.833 16.562 1.2388 -0.2188 0.5228 33963POPC H16Y 3190 0.750 2.716 16.659 -0.9490 1.5635 0.4648 33963POPC H16Z 3191 0.621 2.655 16.550 0.5148 -0.8232 -1.9573 33964POPC N 3192 11.379 7.463 14.985 0.0159 0.0679 0.7226 33964POPC C12 3193 11.421 7.608 14.953 0.5591 -0.4943 -0.7439 33964POPC H12A 3194 11.529 7.617 14.953 0.5400 0.1984 1.1716 33964POPC H12B 3195 11.390 7.669 15.037 -0.8558 0.7421 -2.1175 33964POPC C13 3196 11.226 7.442 14.967 0.9051 -0.2619 0.0729 33964POPC H13A 3197 11.188 7.506 15.045 -0.3084 0.7315 -1.2903 33964POPC H13B 3198 11.204 7.468 14.865 0.2869 -1.4394 -0.1156 33964POPC H13C 3199 11.190 7.340 14.972 2.2268 -0.7354 0.3709 33964POPC C14 3200 11.454 7.365 14.902 -0.1328 0.4775 0.3472 33964POPC H14A 3201 11.424 7.387 14.800 -0.3888 -0.2019 0.2700 33964POPC H14B 3202 11.559 7.359 14.923 -0.2202 0.2121 0.7285 33964POPC H14C 3203 11.415 7.266 14.920 1.9438 -0.5022 -0.2212 33964POPC C15 3204 11.421 7.430 15.125 -0.4506 -0.0307 -0.0415 33964POPC H15A 3205 11.511 7.483 15.149 -0.7242 0.6793 -0.5763 33964POPC H15B 3206 11.408 7.324 15.144 -0.5706 0.0019 0.0662 33964POPC H15C 3207 11.345 7.474 15.189 -1.3754 2.8632 -2.8762 33964POPC C11 3208 11.374 7.674 14.823 0.2091 0.1560 0.1995 33964POPC H11A 3209 11.389 7.592 14.750 -1.2160 -0.0409 0.1050 33964POPC H11B 3210 11.433 7.758 14.781 0.2498 0.4153 0.7623 33964POPC P 3211 11.196 7.839 14.916 0.3776 0.1382 0.0936 33964POPC O13 3212 11.110 7.934 14.837 0.0446 0.1205 0.2551 33964POPC O14 3213 11.326 7.899 14.968 -0.1685 0.0318 0.7323 33964POPC O12 3214 11.238 7.711 14.829 -0.3744 -0.2102 0.8883 33964POPC O11 3215 11.123 7.763 15.036 0.3590 0.6317 0.8379 33964POPC C1 3216 10.999 7.703 14.999 -0.2707 0.1501 -0.0075 33964POPC HA 3217 11.013 7.631 14.916 1.0503 1.6379 -1.1372 33964POPC HB 3218 10.927 7.784 14.979 -0.9785 -1.0069 -2.5227 33964POPC C2 3219 10.925 7.639 15.121 -0.6083 0.3338 -0.0125 33964POPC HS 3220 10.952 7.704 15.206 -1.7522 1.5122 -0.5156 33964POPC O21 3221 10.982 7.502 15.134 -0.3718 -0.0291 0.3560 33964POPC C21 3222 10.980 7.448 15.256 0.2935 0.0842 -0.0245 33964POPC O22 3223 10.915 7.498 15.351 -0.2392 -0.3134 -0.0960 33964POPC C22 3224 11.074 7.327 15.278 -0.5797 0.3817 0.8371 33964POPC H2R 3225 11.096 7.295 15.174 -1.4134 1.8553 0.1772 33964POPC H2S 3226 11.026 7.239 15.325 1.0962 -1.1800 -0.2528 33964POPC C3 3227 10.771 7.639 15.108 -0.4143 0.0421 -1.0847 33964POPC HX 3228 10.744 7.571 15.025 -0.5036 -2.0508 0.5795 33964POPC HY 3229 10.745 7.743 15.079 -0.9387 0.4942 0.8077 33964POPC O31 3230 10.704 7.619 15.236 -0.0788 -0.5131 0.1235 33964POPC C31 3231 10.639 7.500 15.242 -0.4152 -0.8299 0.6599 33964POPC O32 3232 10.653 7.407 15.160 0.8964 -0.0178 -0.3473 33964POPC C32 3233 10.530 7.501 15.352 0.0149 0.4729 0.3712 33964POPC H2X 3234 10.442 7.465 15.295 1.1705 0.1826 -1.2872 33964POPC H2Y 3235 10.502 7.601 15.393 -0.7539 -1.1702 4.3868 33964POPC C23 3236 11.181 7.372 15.377 0.0922 -0.5436 0.2904 33964POPC H3R 3237 11.207 7.475 15.344 -1.5856 -0.5277 -1.1746 33964POPC H3S 3238 11.276 7.318 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6.010 16.442 -0.1775 0.7140 -0.3883 33966POPC H12X 3579 0.570 6.063 16.534 0.1220 -1.4150 1.0490 33966POPC H12Y 3580 0.687 6.076 16.409 1.6793 -2.0356 -1.5817 33966POPC C313 3581 0.677 5.875 16.478 -0.3466 -0.0819 -0.0495 33966POPC H13X 3582 0.673 5.809 16.389 0.1524 -1.5602 0.9991 33966POPC H13Y 3583 0.626 5.831 16.566 -2.3838 1.5256 -0.3357 33966POPC C314 3584 0.829 5.893 16.505 0.6416 0.1941 -0.0917 33966POPC H14X 3585 0.834 5.976 16.578 0.0607 0.8327 -0.7514 33966POPC H14Y 3586 0.886 5.940 16.421 0.9722 -0.6309 -0.3357 33966POPC C315 3587 0.902 5.766 16.548 0.1915 0.5513 -0.0583 33966POPC H15X 3588 0.906 5.697 16.461 1.0650 0.7963 -0.2199 33966POPC H15Y 3589 0.850 5.708 16.627 2.5613 1.6247 2.4297 33966POPC C316 3590 1.048 5.795 16.596 -0.0795 -0.2978 -0.0565 33966POPC H16X 3591 1.042 5.859 16.687 0.1210 2.3980 -1.8298 33966POPC H16Y 3592 1.113 5.854 16.527 0.9990 2.4643 3.0399 33966POPC H16Z 3593 1.101 5.700 16.619 0.0355 -0.8244 -2.2919 33967POPC N 3594 0.039 6.727 14.586 -0.0687 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10.841 8.807 15.952 -1.7985 1.2645 -0.8849 33968POPC C210 3792 10.776 8.756 16.146 0.0055 -0.8581 0.4496 33968POPC H101 3793 10.862 8.811 16.185 0.2565 -0.4762 -0.6171 33968POPC C211 3794 10.688 8.664 16.235 0.0206 0.0156 0.5007 33968POPC H11R 3795 10.750 8.581 16.275 -0.5406 0.0695 1.5167 33968POPC H11S 3796 10.617 8.607 16.172 -1.4344 1.2903 0.9396 33968POPC C212 3797 10.608 8.738 16.334 0.0101 -0.3147 0.6237 33968POPC H12R 3798 10.527 8.677 16.380 -2.0236 2.2887 0.7528 33968POPC H12S 3799 10.561 8.827 16.286 0.5781 -1.3249 -1.9680 33968POPC C213 3800 10.707 8.782 16.442 -0.1702 -0.0220 0.1075 33968POPC H13R 3801 10.774 8.861 16.401 -0.8220 0.4382 -0.0871 33968POPC H13S 3802 10.772 8.696 16.471 2.0295 1.7999 0.8688 33968POPC C214 3803 10.645 8.842 16.569 -0.1637 -0.2109 0.2602 33968POPC H14R 3804 10.584 8.763 16.617 1.5879 -3.4969 -2.4214 33968POPC H14S 3805 10.589 8.935 16.547 -1.2909 -0.4823 1.8290 33968POPC C215 3806 10.756 8.886 16.670 0.5942 0.3522 -0.3232 33968POPC H15R 3807 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9.207 15.805 -1.8198 1.9013 -1.7815 33968POPC H4Y 3824 9.537 9.369 15.736 0.8023 1.5963 0.2687 33968POPC C35 3825 9.685 9.344 15.899 -0.3540 0.1920 -0.5511 33968POPC H5X 3826 9.773 9.397 15.857 0.8008 -0.5188 0.9055 33968POPC H5Y 3827 9.713 9.253 15.955 1.3845 2.2087 2.0613 33968POPC C36 3828 9.599 9.422 15.997 0.5563 0.0222 0.7827 33968POPC H6X 3829 9.509 9.370 16.036 0.2504 -0.3425 -0.3824 33968POPC H6Y 3830 9.544 9.500 15.941 -1.0936 0.0441 2.3541 33968POPC C37 3831 9.681 9.475 16.111 0.2807 -0.0930 0.1109 33968POPC H7X 3832 9.782 9.505 16.077 -0.0771 -0.0714 -0.9522 33968POPC H7Y 3833 9.707 9.389 16.176 0.2985 -1.0459 -1.1401 33968POPC C38 3834 9.618 9.576 16.199 0.8735 -0.4228 -0.2611 33968POPC H8X 3835 9.543 9.536 16.271 1.1806 0.1018 0.3575 33968POPC H8Y 3836 9.568 9.650 16.133 -0.5466 0.6512 1.8915 33968POPC C39 3837 9.725 9.646 16.285 -0.0746 0.3072 -0.3629 33968POPC H9X 3838 9.677 9.728 16.342 0.9620 -0.7941 2.2738 33968POPC H9Y 3839 9.805 9.685 16.218 0.2302 0.5188 0.1158 33968POPC C310 3840 9.788 9.545 16.381 0.4942 0.2295 0.1666 33968POPC H10X 3841 9.842 9.467 16.323 -1.2726 0.6193 -2.1655 33968POPC H10Y 3842 9.708 9.498 16.442 -0.1107 1.5028 0.3836 33968POPC C311 3843 9.887 9.604 16.481 -0.2707 -0.1734 -0.0432 33968POPC H11X 3844 9.965 9.660 16.426 0.6466 -0.3131 1.0843 33968POPC H11Y 3845 9.936 9.514 16.524 2.5332 1.4849 0.4337 33968POPC C312 3846 9.830 9.692 16.591 0.8420 -0.0382 -0.4345 33968POPC H12X 3847 9.773 9.635 16.668 1.0513 0.8337 0.3867 33968POPC H12Y 3848 9.766 9.772 16.550 0.1787 0.5087 1.5470 33968POPC C313 3849 9.942 9.773 16.668 0.0793 -0.6141 0.1453 33968POPC H13X 3850 9.982 9.849 16.597 0.3608 1.1893 2.1292 33968POPC H13Y 3851 10.018 9.705 16.712 -0.1259 -0.1135 1.3100 33968POPC C314 3852 9.870 9.842 16.788 0.6532 -0.0216 -0.4021 33968POPC H14X 3853 9.866 9.765 16.867 4.9236 -0.3139 -0.2328 33968POPC H14Y 3854 9.767 9.866 16.755 0.4316 1.2678 1.1159 33968POPC C315 3855 9.923 9.972 16.836 0.0535 0.1216 -0.6571 33968POPC H15X 3856 9.838 10.016 16.891 -0.7882 -2.4078 0.2041 33968POPC H15Y 3857 9.949 10.034 16.747 -1.3819 -0.6815 -1.6612 33968POPC C316 3858 10.042 9.967 16.926 0.0501 0.0199 -0.6191 33968POPC H16X 3859 10.116 9.894 16.886 0.7928 0.8229 -0.7493 33968POPC H16Y 3860 10.010 9.931 17.026 -0.6127 0.5255 -0.6445 33968POPC H16Z 3861 10.091 10.066 16.915 -0.4966 0.0848 -3.2072 33969POPC N 3862 0.480 3.907 14.997 -0.4429 -0.0301 0.1255 33969POPC C12 3863 0.450 3.885 14.851 -0.3613 0.6054 0.5070 33969POPC H12A 3864 0.389 3.966 14.814 0.3001 -0.1887 -2.6677 33969POPC H12B 3865 0.398 3.791 14.854 2.0346 -0.7748 2.4677 33969POPC C13 3866 0.357 3.907 15.088 0.2221 0.3368 -0.1699 33969POPC H13A 3867 0.309 3.811 15.079 -0.6907 0.8301 -0.6954 33969POPC H13B 3868 0.362 3.928 15.193 -0.8886 -0.0484 -0.0334 33969POPC H13C 3869 0.290 3.980 15.045 -0.7417 -0.1034 0.5513 33969POPC C14 3870 0.576 3.810 15.052 0.4432 -0.5162 0.2026 33969POPC H14A 3871 0.548 3.708 15.030 0.4478 -0.3397 -0.6547 33969POPC H14B 3872 0.674 3.819 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33969POPC C2 3889 0.956 3.927 15.103 -0.3134 -0.1666 -0.1366 33969POPC HS 3890 1.062 3.943 15.132 -0.6983 0.3583 1.0676 33969POPC O21 3891 0.902 3.808 15.163 -0.0010 -0.6306 -0.8501 33969POPC C21 3892 0.984 3.699 15.156 0.5507 -0.2715 0.4167 33969POPC O22 3893 1.085 3.700 15.086 -0.5894 -0.3371 -0.6297 33969POPC C22 3894 0.931 3.600 15.252 -0.9235 0.1552 0.3691 33969POPC H2R 3895 0.934 3.496 15.213 -1.2851 0.4090 -0.3587 33969POPC H2S 3896 0.826 3.625 15.280 -1.2198 -2.8360 2.3012 33969POPC C3 3897 0.888 4.052 15.162 0.1052 -0.0348 -0.6697 33969POPC HX 3898 0.782 4.041 15.131 0.8476 0.2784 -3.6978 33969POPC HY 3899 0.932 4.142 15.112 0.1706 1.2731 1.5902 33969POPC O31 3900 0.903 4.065 15.305 -0.2933 0.2623 -0.1093 33969POPC C31 3901 0.806 4.014 15.379 0.4751 -0.3757 -0.7151 33969POPC O32 3902 0.693 3.980 15.341 -0.3745 -0.1399 -0.1456 33969POPC C32 3903 0.859 3.994 15.522 -0.4094 0.3802 0.1936 33969POPC H2X 3904 0.919 4.082 15.553 2.7527 -1.3710 -0.5430 33969POPC H2Y 3905 0.919 3.901 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H14R 3938 0.318 3.014 16.056 0.9512 1.2285 -0.4042 33969POPC H14S 3939 0.159 3.027 15.961 1.5946 -0.9387 -1.4335 33969POPC C215 3940 0.160 3.123 16.156 -0.0081 -0.6022 -0.3899 33969POPC H15R 3941 0.239 3.156 16.226 -2.0131 3.2892 0.3199 33969POPC H15S 3942 0.108 3.033 16.196 -1.9152 -0.5392 -2.4843 33969POPC C216 3943 0.064 3.241 16.122 -0.6093 -0.1834 1.1089 33969POPC H16R 3944 0.005 3.223 16.030 0.1145 -0.9352 0.7828 33969POPC H16S 3945 0.121 3.335 16.106 -0.2975 -0.5552 -0.0670 33969POPC C217 3946 -0.035 3.282 16.228 -0.2035 0.2236 -0.5556 33969POPC H17R 3947 -0.083 3.185 16.253 -1.5967 1.1264 0.3672 33969POPC H17S 3948 -0.111 3.351 16.186 -1.1854 -0.4576 0.0535 33969POPC C218 3949 0.027 3.350 16.355 0.2139 -0.1763 0.9122 33969POPC H18R 3950 -0.044 3.355 16.441 2.9449 -1.1906 3.4091 33969POPC H18S 3951 0.077 3.443 16.324 -1.6056 0.0995 -1.4605 33969POPC H18T 3952 0.114 3.294 16.395 2.0576 -0.8043 -3.4142 33969POPC C33 3953 0.746 3.967 15.626 0.5621 0.0161 0.4312 33969POPC H3X 3954 0.679 3.887 15.588 0.7115 -0.1728 0.5645 33969POPC H3Y 3955 0.675 4.051 15.638 0.4203 -0.1113 0.4765 33969POPC C34 3956 0.790 3.936 15.769 -0.1972 0.0266 -0.5517 33969POPC H4X 3957 0.707 3.903 15.834 -2.0785 -0.0271 -2.8287 33969POPC H4Y 3958 0.830 4.031 15.811 2.6787 -0.7612 -1.2478 33969POPC C35 3959 0.907 3.833 15.786 0.2041 -0.5674 0.0592 33969POPC H5X 3960 0.999 3.887 15.754 1.5734 -2.6150 0.3327 33969POPC H5Y 3961 0.889 3.744 15.722 2.7011 -1.0477 -0.0652 33969POPC C36 3962 0.924 3.786 15.935 -0.3148 -0.4571 0.3022 33969POPC H6X 3963 0.821 3.748 15.950 -0.0593 -1.8809 -1.2456 33969POPC H6Y 3964 0.950 3.878 15.991 1.4644 0.4947 -1.9217 33969POPC C37 3965 1.038 3.691 15.962 0.5141 -0.4584 0.5101 33969POPC H7X 3966 1.039 3.665 16.070 1.3150 -2.8292 -0.0144 33969POPC H7Y 3967 1.128 3.747 15.926 -1.3675 0.9173 -2.4884 33969POPC C38 3968 1.031 3.571 15.880 0.0106 -0.1469 0.3486 33969POPC H8X 3969 1.039 3.596 15.772 0.1033 -2.0057 -0.1091 33969POPC H8Y 3970 0.928 3.529 15.884 0.5553 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33969POPC H14X 3987 1.699 3.705 15.759 -0.6542 -0.7441 -1.0255 33969POPC H14Y 3988 1.774 3.548 15.715 1.2567 0.9200 -0.3494 33969POPC C315 3989 1.864 3.633 15.884 0.1176 -0.8017 0.2573 33969POPC H15X 3990 1.832 3.642 15.991 0.6314 -0.5925 0.3950 33969POPC H15Y 3991 1.897 3.733 15.851 1.9805 -1.1987 0.7978 33969POPC C316 3992 1.968 3.529 15.871 -0.5250 -0.2407 0.6355 33969POPC H16X 3993 2.007 3.505 15.769 0.1572 -1.2525 1.1127 33969POPC H16Y 3994 1.929 3.444 15.930 0.3986 -0.9635 0.2367 33969POPC H16Z 3995 2.054 3.567 15.931 0.1731 1.8132 -1.5251 33970POPC N 3996 8.666 10.364 15.068 0.1638 0.6016 -0.4076 33970POPC C12 3997 8.734 10.435 14.952 0.8987 0.0206 -0.3850 33970POPC H12A 3998 8.690 10.532 14.932 -0.3418 -0.8017 -1.8603 33970POPC H12B 3999 8.716 10.381 14.861 -1.3454 -0.0222 0.0208 33970POPC C13 4000 8.520 10.368 15.048 0.2077 -0.4342 0.5365 33970POPC H13A 4001 8.486 10.468 15.065 -1.2124 -0.8558 0.3002 33970POPC H13B 4002 8.491 10.315 14.958 -0.3128 -1.0313 1.0447 33970POPC H13C 4003 8.473 10.325 15.135 -0.2508 0.2873 0.6473 33970POPC C14 4004 8.709 10.222 15.070 0.8130 0.6529 -0.3919 33970POPC H14A 4005 8.813 10.217 15.040 0.5115 0.9650 -1.5587 33970POPC H14B 4006 8.692 10.173 15.164 1.8294 -0.6931 -0.8824 33970POPC H14C 4007 8.652 10.171 14.994 -0.6793 -0.1316 1.1975 33970POPC C15 4008 8.707 10.418 15.206 -0.4301 -0.3174 0.3723 33970POPC H15A 4009 8.664 10.361 15.286 -1.9881 1.9485 1.2700 33970POPC H15B 4010 8.673 10.521 15.209 -2.1065 -0.7428 -1.5307 33970POPC H15C 4011 8.814 10.412 15.218 -0.4760 0.9742 1.6983 33970POPC C11 4012 8.889 10.450 14.964 0.5904 0.0078 0.1131 33970POPC H11A 4013 8.911 10.500 15.061 1.7620 -1.5954 0.7222 33970POPC H11B 4014 8.922 10.523 14.887 0.2182 -0.1428 -0.1914 33970POPC P 4015 8.983 10.259 14.815 0.0394 -0.0498 -0.2014 33970POPC O13 4016 9.095 10.319 14.739 0.3001 0.2959 -0.2330 33970POPC O14 4017 8.855 10.273 14.745 -0.0833 0.4520 0.0079 33970POPC O12 4018 8.974 10.335 14.949 -0.3924 -0.3003 -0.2544 33970POPC O11 4019 9.006 10.105 14.863 -0.1013 0.4662 0.3048 33970POPC C1 4020 9.104 10.074 14.969 -0.4535 -0.3029 -0.7778 33970POPC HA 4021 9.192 10.141 14.967 0.5924 -1.4187 2.2176 33970POPC HB 4022 9.135 9.967 14.963 -0.4707 -0.3354 -0.3301 33970POPC C2 4023 9.054 10.078 15.118 0.1748 0.3983 -0.1899 33970POPC HS 4024 9.018 10.179 15.146 -1.8223 -0.2065 -0.4126 33970POPC O21 4025 9.154 10.017 15.203 -0.2813 0.3320 0.2303 33970POPC C21 4026 9.244 10.081 15.270 -0.2188 -0.2025 -0.0892 33970POPC O22 4027 9.267 10.199 15.270 -0.0022 0.0726 -0.4341 33970POPC C22 4028 9.303 9.989 15.379 0.1627 0.0807 -0.1987 33970POPC H2R 4029 9.372 10.052 15.440 -0.6726 1.4923 -0.6537 33970POPC H2S 4030 9.354 9.906 15.327 1.2334 0.8125 -0.3519 33970POPC C3 4031 8.924 9.993 15.131 0.1611 -0.5246 -0.0146 33970POPC HX 4032 8.956 9.890 15.105 2.8707 0.4077 -0.6841 33970POPC HY 4033 8.855 10.025 15.050 -2.2962 1.5937 2.6954 33970POPC O31 4034 8.851 10.021 15.255 0.0672 -0.2568 -0.2896 33970POPC C31 4035 8.819 9.907 15.327 -0.0580 -0.1125 0.3706 33970POPC O32 4036 8.837 9.795 15.282 -0.8562 1.0184 -0.3918 33970POPC C32 4037 8.745 9.947 15.459 0.0303 0.2448 -0.0215 33970POPC H2X 4038 8.660 9.876 15.466 0.3447 -0.0298 1.1520 33970POPC H2Y 4039 8.707 10.051 15.443 1.0687 0.6143 -0.1413 33970POPC C23 4040 9.210 9.922 15.485 -0.6845 0.2155 0.2023 33970POPC H3R 4041 9.155 9.839 15.434 0.2992 -2.5609 3.3380 33970POPC H3S 4042 9.142 10.000 15.525 -0.2611 0.1214 1.1102 33970POPC C24 4043 9.277 9.843 15.594 -0.3914 0.5195 -0.7757 33970POPC H4R 4044 9.350 9.913 15.638 0.5562 -0.8802 -0.0496 33970POPC H4S 4045 9.337 9.767 15.539 -0.0939 1.8729 -2.4273 33970POPC C25 4046 9.183 9.807 15.701 0.5770 -0.4499 -0.7894 33970POPC H5R 4047 9.100 9.744 15.661 -0.4590 -0.4709 1.2811 33970POPC H5S 4048 9.149 9.906 15.739 -1.5698 -1.0945 -0.8605 33970POPC C26 4049 9.254 9.718 15.805 0.2051 0.0719 0.2603 33970POPC H6R 4050 9.344 9.771 15.841 0.3135 0.3813 -0.4500 33970POPC H6S 4051 9.289 9.624 15.756 1.2955 0.0602 1.0237 33970POPC C27 4052 9.165 9.680 15.927 -0.0190 -0.2614 -0.0698 33970POPC H7R 4053 9.120 9.775 15.966 -1.8432 -0.6857 -1.0152 33970POPC H7S 4054 9.222 9.634 16.010 0.1221 0.8732 0.4799 33970POPC C28 4055 9.046 9.586 15.905 -0.0798 0.0756 0.1601 33970POPC H8R 4056 9.064 9.531 15.811 -0.8901 0.2943 -0.1344 33970POPC H8S 4057 8.953 9.647 15.894 0.1789 0.4715 0.1385 33970POPC C29 4058 9.029 9.475 16.009 0.3561 0.4968 0.6833 33970POPC H91 4059 9.122 9.425 16.039 -0.9767 -1.4487 1.7744 33970POPC C210 4060 8.917 9.431 16.071 0.9980 -0.9819 -0.0606 33970POPC H101 4061 8.919 9.359 16.154 1.2289 2.2223 2.9589 33970POPC C211 4062 8.772 9.479 16.047 -0.2151 1.0624 0.2903 33970POPC H11R 4063 8.709 9.388 16.042 1.5953 -0.1811 -0.5320 33970POPC H11S 4064 8.769 9.549 15.961 -1.1372 1.1955 0.4181 33970POPC C212 4065 8.715 9.563 16.162 0.1419 0.7853 0.2701 33970POPC H12R 4066 8.616 9.604 16.135 -0.4331 -0.2542 0.7216 33970POPC H12S 4067 8.779 9.649 16.190 -0.3867 1.7792 -1.4234 33970POPC C213 4068 8.694 9.475 16.285 0.2373 -0.2195 0.4619 33970POPC H13R 4069 8.792 9.458 16.335 0.2299 0.0692 0.5766 33970POPC H13S 4070 8.648 9.381 16.247 0.5848 -0.2046 -0.0091 33970POPC C214 4071 8.594 9.530 16.377 0.0940 -0.8193 -1.1471 33970POPC H14R 4072 8.506 9.577 16.329 -0.6088 2.1143 2.5566 33970POPC H14S 4073 8.650 9.615 16.422 -0.0413 -0.0399 -2.3851 33970POPC C215 4074 8.562 9.432 16.491 0.4329 -0.4110 -0.3658 33970POPC H15R 4075 8.652 9.413 16.553 1.0022 0.5416 -0.8770 33970POPC H15S 4076 8.533 9.333 16.449 1.5344 -1.2472 0.7857 33970POPC C216 4077 8.454 9.496 16.574 -0.1078 -0.1560 -0.0558 33970POPC H16R 4078 8.414 9.421 16.645 2.3007 -1.2822 0.1966 33970POPC H16S 4079 8.367 9.519 16.508 -1.3570 0.4284 1.7246 33970POPC C217 4080 8.504 9.626 16.645 -0.5464 -0.3319 0.1726 33970POPC H17R 4081 8.414 9.670 16.694 -0.0938 0.0171 0.6962 33970POPC H17S 4082 8.535 9.698 16.566 -0.7095 -1.0050 -0.5197 33970POPC C218 4083 8.628 9.622 16.738 0.3018 0.2914 -0.1816 33970POPC H18R 4084 8.651 9.718 16.788 1.8693 -1.4295 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4101 8.840 9.852 16.112 -1.3105 -0.3726 -1.0348 33970POPC C38 4102 8.671 9.940 16.201 0.2254 0.4675 -0.3164 33970POPC H8X 4103 8.617 9.844 16.219 -0.8279 1.6258 3.8004 33970POPC H8Y 4104 8.596 10.018 16.177 0.1806 1.3412 2.3498 33970POPC C39 4105 8.734 9.970 16.338 0.4446 0.0885 0.1141 33970POPC H9X 4106 8.794 10.062 16.324 -0.6171 0.2971 -4.5192 33970POPC H9Y 4107 8.798 9.882 16.360 1.1162 0.1688 -1.4170 33970POPC C310 4108 8.633 9.981 16.453 -0.3920 0.0411 -0.1754 33970POPC H10X 4109 8.554 9.905 16.434 0.5928 -1.8763 2.6616 33970POPC H10Y 4110 8.588 10.082 16.454 -1.3507 -0.3823 1.2429 33970POPC C311 4111 8.701 9.956 16.591 0.6804 -0.7223 0.8153 33970POPC H11X 4112 8.800 9.908 16.576 0.6724 -0.2704 -0.8381 33970POPC H11Y 4113 8.635 9.898 16.660 0.2366 -0.5417 0.5422 33970POPC C312 4114 8.741 10.091 16.660 -0.1493 -0.5565 -0.5738 33970POPC H12X 4115 8.649 10.147 16.686 0.7225 -0.4833 2.9083 33970POPC H12Y 4116 8.800 10.157 16.593 -0.7409 0.6612 0.0596 33970POPC C313 4117 8.816 10.074 16.793 0.3034 -0.0159 0.3549 33970POPC H13X 4118 8.920 10.045 16.768 0.2521 0.4002 -0.3510 33970POPC H13Y 4119 8.762 9.990 16.842 -0.2776 0.5226 0.6477 33970POPC C314 4120 8.821 10.199 16.882 -0.2570 -0.3663 -0.0621 33970POPC H14X 4121 8.905 10.266 16.852 -1.4175 2.1152 1.8134 33970POPC H14Y 4122 8.852 10.161 16.981 0.9689 1.0353 0.1274 33970POPC C315 4123 8.689 10.279 16.904 -0.6377 -0.9124 -0.1435 33970POPC H15X 4124 8.609 10.214 16.945 0.3536 -1.8030 0.4449 33970POPC H15Y 4125 8.640 10.328 16.818 -1.4924 -1.4366 0.0383 33970POPC C316 4126 8.708 10.405 16.999 -0.8415 0.1573 0.6037 33970POPC H16X 4127 8.621 10.473 17.013 -0.9633 0.0183 0.5260 33970POPC H16Y 4128 8.798 10.451 16.955 0.2652 -3.0366 -0.7646 33970POPC H16Z 4129 8.731 10.364 17.100 -2.3324 1.3767 1.4934 33971POPC N 4130 8.769 1.452 14.710 0.4974 -0.6572 -0.0020 33971POPC C12 4131 8.758 1.601 14.735 -0.2296 -0.3115 0.2789 33971POPC H12A 4132 8.818 1.638 14.818 1.6296 -0.0453 -1.1120 33971POPC H12B 4133 8.655 1.624 14.757 -0.5895 1.5475 -2.7642 33971POPC C13 4134 8.904 1.409 14.678 0.0505 0.0854 0.2411 33971POPC H13A 4135 8.966 1.421 14.766 0.4084 2.2195 -0.2418 33971POPC H13B 4136 8.909 1.303 14.659 2.2664 0.4013 -1.3091 33971POPC H13C 4137 8.952 1.470 14.603 -1.9553 -0.3403 -1.4843 33971POPC C14 4138 8.741 1.380 14.835 -0.7261 0.0475 0.4813 33971POPC H14A 4139 8.634 1.369 14.845 -1.1288 -1.0530 -3.3361 33971POPC H14B 4140 8.786 1.282 14.833 0.3964 0.4157 3.5791 33971POPC H14C 4141 8.781 1.430 14.921 -0.4787 2.6813 -1.0647 33971POPC C15 4142 8.675 1.410 14.605 0.2297 -0.2481 -0.0373 33971POPC H15A 4143 8.700 1.421 14.501 -0.6565 0.5874 -0.1846 33971POPC H15B 4144 8.577 1.452 14.626 -0.7317 -0.3996 -3.5589 33971POPC H15C 4145 8.654 1.305 14.619 2.4550 -0.8575 -0.9470 33971POPC C11 4146 8.799 1.693 14.608 0.4762 -0.2413 0.2169 33971POPC H11A 4147 8.759 1.795 14.626 0.8664 0.5207 -2.7230 33971POPC H11B 4148 8.746 1.653 14.519 -1.3111 -2.4513 2.1635 33971POPC P 4149 9.042 1.790 14.656 -0.2056 -0.2837 -0.0739 33971POPC O13 4150 9.086 1.870 14.540 -0.7671 -0.0218 -0.1027 33971POPC O14 4151 9.146 1.716 14.732 0.0154 -0.6760 -0.0661 33971POPC O12 4152 8.943 1.691 14.595 -0.2571 0.8730 -0.4799 33971POPC O11 4153 8.953 1.880 14.758 -0.4771 -0.0689 0.2784 33971POPC C1 4154 9.004 1.923 14.882 0.1990 -0.4321 0.1541 33971POPC HA 4155 8.984 2.033 14.879 0.5860 -0.3853 -1.1623 33971POPC HB 4156 9.111 1.904 14.901 0.7749 0.4815 -1.8524 33971POPC C2 4157 8.923 1.856 14.998 0.1447 -0.1902 0.0510 33971POPC HS 4158 8.818 1.848 14.961 0.2414 3.1766 -1.3260 33971POPC O21 4159 8.936 1.930 15.122 0.0922 0.3219 0.5764 33971POPC C21 4160 8.869 2.045 15.115 -0.6683 0.0157 -0.7704 33971POPC O22 4161 8.800 2.088 15.025 0.4345 0.3761 0.5374 33971POPC C22 4162 8.885 2.114 15.245 -0.3564 0.0673 -0.6547 33971POPC H2R 4163 8.902 2.222 15.227 -1.8122 0.2602 -0.9759 33971POPC H2S 4164 8.981 2.073 15.284 -0.3902 -0.7566 -1.4143 33971POPC C3 4165 8.971 1.713 15.022 -0.5943 -0.1822 -0.1335 33971POPC HX 4166 9.081 1.709 15.040 -0.1191 2.7676 -1.7589 33971POPC HY 4167 8.952 1.646 14.936 2.5651 -1.3263 -0.0709 33971POPC O31 4168 8.914 1.659 15.145 -0.4787 0.4507 -0.5037 33971POPC C31 4169 8.795 1.616 15.143 0.1123 -0.3898 -0.1845 33971POPC O32 4170 8.712 1.636 15.051 -0.0301 0.2198 0.1224 33971POPC C32 4171 8.765 1.548 15.281 -0.5163 0.3163 -0.6839 33971POPC H2X 4172 8.791 1.440 15.279 -0.1239 0.3900 0.0292 33971POPC H2Y 4173 8.654 1.553 15.283 -0.6195 -1.4014 -0.6006 33971POPC C23 4174 8.765 2.092 15.338 -0.5071 -0.1549 -0.6627 33971POPC H3R 4175 8.695 2.013 15.303 0.2716 -1.3999 0.4937 33971POPC H3S 4176 8.703 2.182 15.359 0.3235 0.7791 -2.0663 33971POPC C24 4177 8.815 2.036 15.474 -0.2599 -0.3862 -0.5687 33971POPC H4R 4178 8.888 2.107 15.518 -1.7781 0.1621 1.2023 33971POPC H4S 4179 8.871 1.946 15.440 -1.3336 -0.3435 -2.5983 33971POPC C25 4180 8.715 2.001 15.574 0.3087 -0.5169 -0.7586 33971POPC H5R 4181 8.772 1.952 15.657 0.8420 1.7757 0.3075 33971POPC H5S 4182 8.644 1.928 15.531 -0.1867 0.6610 -2.0005 33971POPC C26 4183 8.638 2.123 15.635 0.4732 0.1617 0.1290 33971POPC H6R 4184 8.583 2.181 15.557 2.4624 0.7202 -0.9281 33971POPC H6S 4185 8.714 2.191 15.679 1.2651 -0.0275 -0.9103 33971POPC C27 4186 8.537 2.068 15.733 0.3707 -0.2851 -0.3049 33971POPC H7R 4187 8.468 1.999 15.679 -0.2506 -0.4437 0.6638 33971POPC H7S 4188 8.476 2.156 15.762 1.5110 -0.2075 1.9991 33971POPC C28 4189 8.588 1.994 15.856 0.3922 -0.3400 0.0728 33971POPC H8R 4190 8.624 1.890 15.836 2.9485 0.0296 2.1132 33971POPC H8S 4191 8.506 1.979 15.929 -0.3448 0.8933 -0.4787 33971POPC C29 4192 8.690 2.070 15.929 0.1953 0.2100 -0.3393 33971POPC H91 4193 8.786 2.085 15.879 0.5010 2.0804 0.7360 33971POPC C210 4194 8.685 2.121 16.056 0.2303 -0.0233 -0.0612 33971POPC H101 4195 8.778 2.168 16.092 -0.5866 0.0534 2.0674 33971POPC C211 4196 8.568 2.123 16.151 -0.5033 0.0458 1.0936 33971POPC H11R 4197 8.472 2.102 16.101 -0.5650 1.4401 0.6046 33971POPC H11S 4198 8.562 2.225 16.195 2.2040 0.4422 0.7396 33971POPC C212 4199 8.558 2.024 16.269 -0.1014 -0.3663 0.9360 33971POPC H12R 4200 8.575 1.923 16.226 -0.4830 0.3106 -0.8671 33971POPC H12S 4201 8.462 2.044 16.322 -0.0086 1.5674 0.4181 33971POPC C213 4202 8.668 2.060 16.378 -0.3134 0.0891 0.7798 33971POPC H13R 4203 8.650 2.160 16.422 -2.3525 0.3644 -0.5496 33971POPC H13S 4204 8.767 2.057 16.327 -0.0999 2.3582 0.9723 33971POPC C214 4205 8.671 1.946 16.485 0.6030 -0.2927 -0.4226 33971POPC H14R 4206 8.694 1.851 16.433 -0.5123 -2.1027 2.1366 33971POPC H14S 4207 8.572 1.931 16.534 1.2133 -2.8945 0.1817 33971POPC C215 4208 8.779 1.971 16.594 0.5980 -0.4819 0.6883 33971POPC H15R 4209 8.751 2.053 16.664 2.3130 0.2551 0.5802 33971POPC H15S 4210 8.865 2.012 16.536 -0.5538 0.2679 -0.5490 33971POPC C216 4211 8.821 1.846 16.665 -0.2399 -0.0372 -0.6705 33971POPC H16R 4212 8.850 1.774 16.586 2.1281 -1.7897 1.6224 33971POPC H16S 4213 8.746 1.794 16.729 0.6886 -1.0148 -0.3463 33971POPC C217 4214 8.951 1.871 16.740 -0.2101 0.1959 -0.0177 33971POPC H17R 4215 8.928 1.947 16.818 0.9380 1.5589 -0.9559 33971POPC H17S 4216 9.037 1.910 16.681 1.1007 -1.2281 0.8782 33971POPC C218 4217 8.998 1.745 16.811 -0.0823 -0.0420 -0.0371 33971POPC H18R 4218 9.068 1.772 16.893 -1.3491 -0.3286 1.1817 33971POPC H18S 4219 9.054 1.680 16.741 0.7442 -0.6659 1.1638 33971POPC H18T 4220 8.920 1.682 16.858 -0.0273 -0.3424 -0.3521 33971POPC C33 4221 8.817 1.616 15.406 -0.3707 -0.1572 -0.9193 33971POPC H3X 4222 8.783 1.722 15.413 -0.9389 -0.4034 0.1344 33971POPC H3Y 4223 8.926 1.629 15.421 0.2724 -1.2672 -4.0060 33971POPC C34 4224 8.772 1.543 15.532 0.4213 -0.2423 -0.2228 33971POPC H4X 4225 8.797 1.436 15.519 2.5480 0.4436 -2.6991 33971POPC H4Y 4226 8.662 1.561 15.538 0.4076 -0.2887 -0.3170 33971POPC C35 4227 8.847 1.606 15.645 -0.6486 -1.0769 0.1255 33971POPC H5X 4228 8.859 1.717 15.649 -1.8528 -0.9212 -0.1308 33971POPC H5Y 4229 8.948 1.560 15.657 -1.1158 -1.6810 2.1284 33971POPC C36 4230 8.772 1.576 15.779 1.0861 -0.3894 -0.5355 33971POPC H6X 4231 8.768 1.467 15.799 0.5703 -0.5121 -1.2514 33971POPC H6Y 4232 8.669 1.616 15.765 1.5901 0.8618 -0.8963 33971POPC C37 4233 8.837 1.641 15.909 0.0428 0.2275 -0.1192 33971POPC H7X 4234 8.818 1.750 15.900 -0.5179 0.1212 -0.3029 33971POPC H7Y 4235 8.947 1.628 15.912 -0.1100 -0.9182 2.0073 33971POPC C38 4236 8.779 1.599 16.050 -0.0046 -0.6825 -0.6232 33971POPC H8X 4237 8.818 1.499 16.078 1.4968 -0.0623 -0.4059 33971POPC H8Y 4238 8.668 1.599 16.041 -0.1006 1.4266 -0.0260 33971POPC C39 4239 8.808 1.709 16.156 0.2871 -0.6208 0.8088 33971POPC H9X 4240 8.731 1.687 16.232 0.6898 -0.0591 1.3842 33971POPC H9Y 4241 8.793 1.814 16.122 0.8424 -0.7559 0.1238 33971POPC C310 4242 8.948 1.708 16.212 -0.2074 -0.1966 0.4333 33971POPC H10X 4243 9.029 1.696 16.137 0.9719 3.1011 1.0178 33971POPC H10Y 4244 8.952 1.616 16.274 -1.5697 -1.2974 -1.0098 33971POPC C311 4245 9.000 1.838 16.262 0.6395 -0.6427 -0.8081 33971POPC H11X 4246 8.967 1.864 16.364 2.4694 -0.9943 -0.0878 33971POPC H11Y 4247 8.973 1.924 16.195 -0.7921 1.1502 1.8794 33971POPC C312 4248 9.156 1.840 16.257 0.5228 -0.4861 -0.7509 33971POPC H12X 4249 9.180 1.938 16.304 -2.3697 -0.8119 1.7602 33971POPC H12Y 4250 9.201 1.832 16.156 -0.0512 -1.8074 -0.9194 33971POPC C313 4251 9.221 1.732 16.337 -0.3193 -0.1935 0.0497 33971POPC H13X 4252 9.330 1.752 16.329 -0.3959 -0.2963 -1.6151 33971POPC H13Y 4253 9.210 1.636 16.282 3.3527 -0.5704 -0.2885 33971POPC C314 4254 9.187 1.730 16.481 0.2406 0.5269 0.1828 33971POPC H14X 4255 9.092 1.675 16.497 0.0207 0.7735 -0.2684 33971POPC H14Y 4256 9.147 1.830 16.510 -1.1244 -0.4423 1.9149 33971POPC C315 4257 9.299 1.679 16.578 0.4539 0.4091 0.6510 33971POPC H15X 4258 9.274 1.736 16.670 -2.2167 -0.5156 0.6012 33971POPC H15Y 4259 9.392 1.713 16.527 -0.3701 -0.3602 -1.4969 33971POPC C316 4260 9.288 1.524 16.611 0.5774 -0.0686 -0.3386 33971POPC H16X 4261 9.297 1.452 16.527 0.3905 -0.4924 -0.0040 33971POPC H16Y 4262 9.197 1.496 16.668 0.6245 1.8575 0.7798 33971POPC H16Z 4263 9.377 1.503 16.674 -0.4392 0.2553 1.2636 33972POPC N 4264 1.074 7.727 14.378 0.2748 0.3838 -0.0631 33972POPC C12 4265 1.011 7.599 14.439 0.0787 0.4941 -0.2689 33972POPC H12A 4266 1.058 7.503 14.423 -1.6429 -0.4628 0.2664 33972POPC H12B 4267 0.917 7.593 14.386 0.8122 1.3137 -1.7395 33972POPC C13 4268 1.107 7.703 14.234 0.6424 -0.0338 1.0048 33972POPC H13A 4269 1.020 7.674 14.178 -0.0582 1.5816 1.2000 33972POPC H13B 4270 1.146 7.792 14.188 1.9498 -1.9155 -1.7884 33972POPC H13C 4271 1.183 7.628 14.221 -1.5127 -1.9028 -2.2593 33972POPC C14 4272 0.977 7.842 14.384 -0.0908 0.0129 -0.1447 33972POPC H14A 4273 0.888 7.817 14.328 0.7811 0.2363 -1.6865 33972POPC H14B 4274 0.942 7.864 14.483 1.6776 -0.6687 0.6798 33972POPC H14C 4275 1.018 7.930 14.337 1.1029 -2.0036 -3.2811 33972POPC C15 4276 1.197 7.763 14.461 -0.9820 0.2029 -0.2136 33972POPC H15A 4277 1.252 7.672 14.478 -0.6745 -0.0837 -2.4853 33972POPC H15B 4278 1.175 7.808 14.557 0.5035 0.1719 0.1797 33972POPC H15C 4279 1.267 7.817 14.398 0.9136 -0.1193 1.5160 33972POPC C11 4280 0.982 7.594 14.591 0.2552 0.4871 0.6500 33972POPC H11A 4281 1.078 7.597 14.646 2.6983 2.4249 -3.2885 33972POPC H11B 4282 0.944 7.491 14.609 1.1792 0.2321 1.1846 33972POPC P 4283 0.737 7.647 14.660 -0.1330 -0.3404 0.0813 33972POPC O13 4284 0.715 7.531 14.573 0.1869 0.2481 0.0354 33972POPC O14 4285 0.644 7.760 14.658 0.0187 0.1370 0.1785 33972POPC O12 4286 0.888 7.692 14.645 -0.2201 -0.2431 -0.5090 33972POPC O11 4287 0.735 7.608 14.810 -0.4594 0.3460 0.1014 33972POPC C1 4288 0.810 7.694 14.898 0.3737 0.5504 0.2332 33972POPC HA 4289 0.781 7.801 14.892 2.6775 1.1674 -1.6584 33972POPC HB 4290 0.920 7.702 14.884 0.3764 1.5885 0.7227 33972POPC C2 4291 0.800 7.653 15.050 0.6194 0.9118 -0.2930 33972POPC HS 4292 0.826 7.545 15.050 -1.5820 0.3228 -0.9847 33972POPC O21 4293 0.661 7.662 15.078 -0.4710 0.1246 -0.7120 33972POPC C21 4294 0.618 7.604 15.187 0.5889 -0.6223 0.1440 33972POPC O22 4295 0.673 7.519 15.252 -0.3242 -0.0880 -0.2601 33972POPC C22 4296 0.483 7.657 15.215 0.6561 0.8719 0.9517 33972POPC H2R 4297 0.409 7.583 15.179 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C25 4314 0.501 7.857 15.557 0.0525 0.0119 0.2513 33972POPC H5R 4315 0.416 7.811 15.612 -0.5006 0.3916 -0.2826 33972POPC H5S 4316 0.502 7.968 15.550 1.6476 -0.0097 -0.1552 33972POPC C26 4317 0.629 7.836 15.648 -0.0855 -0.2788 -0.1410 33972POPC H6R 4318 0.719 7.870 15.592 0.6315 -0.5955 0.7926 33972POPC H6S 4319 0.646 7.729 15.673 -0.6361 -0.3964 -0.2606 33972POPC C27 4320 0.605 7.911 15.782 0.0758 0.7210 -0.6280 33972POPC H7R 4321 0.542 7.847 15.848 0.7376 0.5426 -0.1461 33972POPC H7S 4322 0.551 8.007 15.774 -0.0083 0.6877 -0.4668 33972POPC C28 4323 0.732 7.951 15.849 -0.2286 0.6094 -0.5657 33972POPC H8R 4324 0.789 8.016 15.780 1.3661 1.8937 1.8008 33972POPC H8S 4325 0.799 7.864 15.867 0.9072 1.2249 -1.6421 33972POPC C29 4326 0.720 8.036 15.972 -0.1022 0.3474 -0.2963 33972POPC H91 4327 0.732 8.144 15.955 -0.4659 0.4006 -0.2304 33972POPC C210 4328 0.692 7.986 16.096 -0.0223 -0.3127 -1.1350 33972POPC H101 4329 0.681 8.049 16.186 0.2037 -0.0862 -1.2628 33972POPC C211 4330 0.651 7.849 16.133 -0.4262 0.8735 0.1986 33972POPC H11R 4331 0.631 7.781 16.047 2.0243 -0.0885 0.3203 33972POPC H11S 4332 0.561 7.861 16.197 -0.2947 -0.7349 0.7224 33972POPC C212 4333 0.752 7.770 16.215 -0.0885 -0.0289 -0.4477 33972POPC H12R 4334 0.793 7.841 16.291 3.8409 0.6087 -2.8358 33972POPC H12S 4335 0.839 7.754 16.148 0.5529 1.2684 0.0188 33972POPC C213 4336 0.705 7.639 16.278 0.2544 -0.8353 -0.3639 33972POPC H13R 4337 0.799 7.599 16.322 1.3307 -0.5360 -2.2807 33972POPC H13S 4338 0.687 7.553 16.210 0.7509 -0.8476 -0.4893 33972POPC C214 4339 0.585 7.655 16.381 0.1650 0.4866 -1.3083 33972POPC H14R 4340 0.598 7.565 16.446 0.5350 0.9800 -0.6909 33972POPC H14S 4341 0.488 7.640 16.331 0.6994 -1.2723 -1.8971 33972POPC C215 4342 0.577 7.787 16.463 -0.1258 -0.1268 -0.0785 33972POPC H15R 4343 0.557 7.867 16.389 -0.0650 1.1176 1.1920 33972POPC H15S 4344 0.680 7.811 16.497 0.5808 -1.2553 -1.3472 33972POPC C216 4345 0.469 7.784 16.580 0.0048 0.0015 0.3708 33972POPC H16R 4346 0.502 7.706 16.652 2.3246 -0.3246 -0.9315 33972POPC H16S 4347 0.366 7.754 16.552 -0.2325 -0.7700 1.9801 33972POPC C217 4348 0.440 7.919 16.642 -0.5261 0.0922 -0.5847 33972POPC H17R 4349 0.426 7.991 16.558 3.2053 0.4363 -1.0937 33972POPC H17S 4350 0.530 7.965 16.688 -0.6819 1.0960 -1.2526 33972POPC C218 4351 0.321 7.923 16.736 -0.5545 0.1411 0.5098 33972POPC H18R 4352 0.364 7.898 16.835 1.1605 0.4218 -0.1266 33972POPC H18S 4353 0.239 7.853 16.709 -0.7233 0.2644 0.7047 33972POPC H18T 4354 0.277 8.024 16.746 -0.2704 0.4732 -1.2202 33972POPC C33 4355 0.994 7.583 15.609 -0.0705 0.0165 0.3843 33972POPC H3X 4356 1.103 7.598 15.594 -0.2268 1.8083 0.7755 33972POPC H3Y 4357 0.952 7.482 15.594 -0.0340 0.1019 -0.3105 33972POPC C34 4358 0.960 7.610 15.757 -0.2864 -0.4732 0.3042 33972POPC H4X 4359 0.854 7.601 15.788 0.0672 0.4276 1.8941 33972POPC H4Y 4360 0.994 7.710 15.791 -0.8688 0.8234 -2.6291 33972POPC C35 4361 1.034 7.506 15.844 -0.0029 0.1362 -0.1455 33972POPC H5X 4362 1.144 7.518 15.834 -0.1745 1.9249 -0.0978 33972POPC H5Y 4363 0.996 7.411 15.801 0.9489 0.5961 -2.1011 33972POPC C36 4364 0.993 7.499 15.996 -0.0963 -0.1394 0.0808 33972POPC H6X 4365 0.886 7.524 16.009 0.0609 1.4361 -1.3161 33972POPC H6Y 4366 1.046 7.583 16.045 -2.2655 0.4784 1.4922 33972POPC C37 4367 1.022 7.359 16.057 0.0346 0.0193 -0.0068 33972POPC H7X 4368 1.131 7.343 16.046 0.0046 0.0971 -0.4063 33972POPC H7Y 4369 0.956 7.288 16.004 0.7559 -0.8404 0.2187 33972POPC C38 4370 0.989 7.355 16.208 -0.0077 -0.3128 -0.1103 33972POPC H8X 4371 0.883 7.373 16.235 0.1454 0.0739 0.2328 33972POPC H8Y 4372 1.061 7.424 16.257 2.3080 -2.4336 -0.3193 33972POPC C39 4373 1.023 7.221 16.283 0.2854 -0.5576 0.5485 33972POPC H9X 4374 1.130 7.192 16.268 -0.4770 -2.6667 -1.4146 33972POPC H9Y 4375 0.964 7.141 16.234 -0.1704 -1.2509 2.1856 33972POPC C310 4376 0.991 7.240 16.432 0.1902 -1.1916 0.3073 33972POPC H10X 4377 0.880 7.246 16.437 0.0275 -0.3009 -2.5293 33972POPC H10Y 4378 1.025 7.341 16.463 -0.8464 -1.4367 2.3717 33972POPC C311 4379 1.052 7.141 16.533 -0.5913 -0.2510 0.0228 33972POPC H11X 4380 1.012 7.039 16.514 -0.3098 -0.3889 0.1475 33972POPC H11Y 4381 1.026 7.182 16.633 1.4453 -2.0583 1.3864 33972POPC C312 4382 1.208 7.135 16.527 -0.0150 -1.0371 0.5339 33972POPC H12X 4383 1.249 7.235 16.552 -0.3590 -1.2958 2.2259 33972POPC H12Y 4384 1.238 7.105 16.424 0.7023 3.1832 -0.6764 33972POPC C313 4385 1.276 7.040 16.622 0.4059 -0.0401 0.2024 33972POPC H13X 4386 1.237 7.052 16.725 -0.1976 -0.5560 0.0369 33972POPC H13Y 4387 1.386 7.057 16.630 0.8993 -1.0480 -2.9499 33972POPC C314 4388 1.276 6.889 16.586 -0.6880 -0.3537 -0.2435 33972POPC H14X 4389 1.355 6.878 16.509 -0.2250 0.8188 0.0354 33972POPC H14Y 4390 1.178 6.867 16.539 -1.4627 0.3172 0.9979 33972POPC C315 4391 1.323 6.789 16.692 -0.3855 -0.0733 -0.8423 33972POPC H15X 4392 1.343 6.692 16.642 0.1732 0.2523 -1.2520 33972POPC H15Y 4393 1.244 6.765 16.766 0.4362 -0.3814 -0.0476 33972POPC C316 4394 1.447 6.829 16.778 0.4542 0.0713 -0.0220 33972POPC H16X 4395 1.545 6.844 16.728 -0.0433 -0.1394 -1.0949 33972POPC H16Y 4396 1.457 6.766 16.868 4.0306 1.6785 0.8695 33972POPC H16Z 4397 1.432 6.923 16.836 -2.9409 -0.3064 -0.1116 33973POPC N 4398 3.324 0.845 14.483 0.0423 -0.3121 -0.0800 33973POPC C12 4399 3.248 0.812 14.609 -0.4405 0.4099 -0.3522 33973POPC H12A 4400 3.301 0.730 14.655 1.0963 1.7530 0.3948 33973POPC H12B 4401 3.154 0.762 14.589 0.4998 -1.2540 -0.7671 33973POPC C13 4402 3.462 0.886 14.519 0.6754 0.1796 -0.5658 33973POPC H13A 4403 3.511 0.927 14.433 0.0106 3.3306 0.4346 33973POPC H13B 4404 3.470 0.971 14.584 -2.3736 0.1105 0.0835 33973POPC H13C 4405 3.529 0.804 14.540 -0.5585 -1.2906 -2.0814 33973POPC C14 4406 3.318 0.727 14.391 0.4564 0.2603 0.2593 33973POPC H14A 4407 3.360 0.739 14.292 0.6469 -0.8566 0.1949 33973POPC H14B 4408 3.362 0.636 14.428 0.5566 -0.0154 -0.5111 33973POPC H14C 4409 3.212 0.714 14.373 -0.1978 -0.2796 3.8445 33973POPC C15 4410 3.261 0.960 14.420 0.4744 -0.5885 0.8523 33973POPC H15A 4411 3.279 1.048 14.481 1.2253 1.2567 -1.8680 33973POPC H15B 4412 3.156 0.945 14.401 0.4997 0.1501 0.0756 33973POPC H15C 4413 3.299 0.971 14.320 -2.1091 -1.2826 -0.2811 33973POPC C11 4414 3.244 0.915 14.728 -0.8154 0.2057 -0.2331 33973POPC H11A 4415 3.344 0.958 14.750 -0.9445 0.1224 0.5549 33973POPC H11B 4416 3.230 0.861 14.825 -0.8031 -0.6697 -0.7102 33973POPC P 4417 3.179 1.170 14.702 0.0987 0.2605 -0.0201 33973POPC O13 4418 3.048 1.241 14.658 -0.7807 0.2216 -0.2525 33973POPC O14 4419 3.300 1.195 14.620 -0.1427 -0.0216 0.0131 33973POPC O12 4420 3.146 1.021 14.708 0.4958 0.3452 -0.4633 33973POPC O11 4421 3.216 1.217 14.854 0.4246 0.0570 -0.7049 33973POPC C1 4422 3.136 1.148 14.959 -1.0020 0.5436 0.1838 33973POPC HA 4423 3.172 1.044 14.973 -0.2593 1.0131 2.0690 33973POPC HB 4424 3.029 1.147 14.929 -1.2129 1.2110 0.8783 33973POPC C2 4425 3.144 1.219 15.099 0.1291 0.9015 -0.5823 33973POPC HS 4426 3.076 1.162 15.166 0.3311 1.4245 0.0829 33973POPC O21 4427 3.116 1.360 15.098 0.6033 -0.0851 -0.5246 33973POPC C21 4428 2.996 1.395 15.079 -0.1602 0.0981 -0.3414 33973POPC O22 4429 2.898 1.324 15.072 -0.0789 0.3723 -1.1353 33973POPC C22 4430 2.990 1.549 15.104 0.7838 -0.4549 0.9096 33973POPC H2R 4431 2.989 1.597 15.004 1.1939 -0.3758 0.9427 33973POPC H2S 4432 3.080 1.579 15.162 -0.1524 -0.9238 2.6954 33973POPC C3 4433 3.287 1.207 15.163 0.0815 0.0346 -0.4940 33973POPC HX 4434 3.352 1.254 15.086 -0.4346 -0.5228 -1.2801 33973POPC HY 4435 3.312 1.100 15.144 -1.2313 -0.2727 -0.5828 33973POPC O31 4436 3.300 1.242 15.305 0.5334 -0.7406 -0.8225 33973POPC C31 4437 3.369 1.355 15.324 -0.1680 0.0726 -0.1733 33973POPC O32 4438 3.430 1.410 15.231 -0.4063 -0.1877 -0.9754 33973POPC C32 4439 3.361 1.406 15.464 0.4013 0.3383 0.2400 33973POPC H2X 4440 3.461 1.408 15.513 -0.9140 0.7127 3.1151 33973POPC H2Y 4441 3.293 1.335 15.516 2.0873 0.3683 2.6834 33973POPC C23 4442 2.862 1.586 15.184 -0.0275 0.2952 -0.1828 33973POPC H3R 4443 2.775 1.520 15.162 1.1777 -1.3800 -0.1176 33973POPC H3S 4444 2.838 1.693 15.168 1.5290 0.9481 1.5378 33973POPC C24 4445 2.880 1.581 15.334 -0.3910 -0.0435 -0.0147 33973POPC H4R 4446 2.963 1.648 15.363 -2.0068 2.2189 -0.3289 33973POPC H4S 4447 2.894 1.477 15.370 1.7962 0.7932 1.7259 33973POPC C25 4448 2.750 1.629 15.405 0.2001 0.1777 -0.9465 33973POPC H5R 4449 2.735 1.736 15.378 -1.2887 0.2705 0.1258 33973POPC H5S 4450 2.759 1.621 15.515 -0.4675 -0.9814 -0.9577 33973POPC C26 4451 2.629 1.542 15.366 0.1718 0.0392 0.1729 33973POPC H6R 4452 2.664 1.437 15.355 1.4572 0.6845 -2.8633 33973POPC H6S 4453 2.594 1.566 15.264 1.9390 -2.2594 -1.0695 33973POPC C27 4454 2.504 1.554 15.463 0.2898 -0.2933 -0.0185 33973POPC H7R 4455 2.499 1.656 15.507 1.1822 -0.0127 -0.5297 33973POPC H7S 4456 2.520 1.494 15.555 -0.2444 0.8124 0.8263 33973POPC C28 4457 2.370 1.515 15.391 -0.0772 0.3875 -0.5349 33973POPC H8R 4458 2.352 1.584 15.305 -0.4326 0.7262 -0.1931 33973POPC H8S 4459 2.287 1.543 15.460 -1.3226 2.4276 -2.6929 33973POPC C29 4460 2.352 1.379 15.329 1.0674 1.2515 0.2978 33973POPC H91 4461 2.330 1.376 15.221 -0.6863 -0.1127 0.6390 33973POPC C210 4462 2.366 1.254 15.391 0.4176 0.7392 0.1523 33973POPC H101 4463 2.326 1.168 15.335 -2.1865 0.9677 1.5039 33973POPC C211 4464 2.410 1.230 15.534 0.5924 0.1307 -0.1051 33973POPC H11R 4465 2.389 1.316 15.601 0.0743 -0.5372 0.5980 33973POPC H11S 4466 2.521 1.227 15.526 0.6549 1.8788 -0.4999 33973POPC C212 4467 2.364 1.096 15.597 0.0436 -0.4872 -0.3767 33973POPC H12R 4468 2.416 1.016 15.539 0.7333 -1.2590 1.2305 33973POPC H12S 4469 2.259 1.096 15.561 0.3246 -0.7225 -1.2237 33973POPC C213 4470 2.376 1.073 15.749 0.4446 0.3777 0.3786 33973POPC H13R 4471 2.343 1.160 15.810 1.1242 1.1230 -0.2985 33973POPC H13S 4472 2.483 1.052 15.772 0.0634 -2.2206 0.1338 33973POPC C214 4473 2.289 0.948 15.785 0.0429 -0.0787 0.2749 33973POPC H14R 4474 2.312 0.862 15.719 2.6043 0.4080 0.4143 33973POPC H14S 4475 2.182 0.975 15.769 0.3899 0.7585 -0.7381 33973POPC C215 4476 2.304 0.893 15.924 -0.5218 -0.0249 0.3970 33973POPC H15R 4477 2.336 0.979 15.986 1.8552 -0.7512 0.2717 33973POPC H15S 4478 2.389 0.822 15.929 -0.9183 -0.4429 1.6147 33973POPC C216 4479 2.172 0.826 15.962 -0.9582 0.4521 -0.3691 33973POPC H16R 4480 2.157 0.739 15.895 4.3932 0.6488 -2.3599 33973POPC H16S 4481 2.082 0.885 15.934 -2.8393 -2.3119 -0.4651 33973POPC C217 4482 2.172 0.781 16.109 -0.4496 -0.2136 -0.0920 33973POPC H17R 4483 2.075 0.801 16.160 0.5482 -1.6781 2.5843 33973POPC H17S 4484 2.235 0.845 16.174 -0.9330 -0.3515 0.5180 33973POPC C218 4485 2.193 0.630 16.136 0.4627 -0.1479 0.1425 33973POPC H18R 4486 2.290 0.598 16.092 0.5369 0.0936 0.1312 33973POPC H18S 4487 2.113 0.571 16.085 -1.6650 0.8432 2.1375 33973POPC H18T 4488 2.179 0.607 16.244 0.3763 -0.3127 0.0980 33973POPC C33 4489 3.301 1.548 15.457 0.2958 0.2170 -0.3680 33973POPC H3X 4490 3.219 1.562 15.384 1.1738 1.4405 -1.1457 33973POPC H3Y 4491 3.385 1.612 15.422 0.9309 0.2139 1.0736 33973POPC C34 4492 3.267 1.608 15.595 0.2781 -0.4569 0.7100 33973POPC H4X 4493 3.185 1.551 15.644 -1.8550 1.0799 -0.9315 33973POPC H4Y 4494 3.237 1.712 15.573 1.1426 -0.3534 -0.0392 33973POPC C35 4495 3.377 1.616 15.690 -0.2245 0.1603 -0.2020 33973POPC H5X 4496 3.479 1.644 15.654 0.4474 0.6941 1.9725 33973POPC H5Y 4497 3.397 1.513 15.727 -0.1316 0.8019 1.6439 33973POPC C36 4498 3.348 1.691 15.829 0.6331 -0.2000 -0.2130 33973POPC H6X 4499 3.340 1.800 15.808 -1.1441 -0.3102 -0.3038 33973POPC H6Y 4500 3.439 1.682 15.892 1.1824 0.6485 -0.8653 33973POPC C37 4501 3.222 1.653 15.900 -0.7053 -0.6889 0.4053 33973POPC H7X 4502 3.216 1.544 15.922 -0.5413 -0.4547 1.7315 33973POPC H7Y 4503 3.137 1.673 15.832 -2.9186 0.4740 3.2654 33973POPC C38 4504 3.178 1.726 16.025 1.0734 0.1645 -0.3004 33973POPC H8X 4505 3.190 1.837 16.025 0.2108 0.2694 -1.3301 33973POPC H8Y 4506 3.223 1.683 16.117 0.8229 1.1817 0.3239 33973POPC C39 4507 3.029 1.713 16.054 0.3359 0.9026 0.3640 33973POPC H9X 4508 2.994 1.609 16.035 0.3617 0.7510 1.0881 33973POPC H9Y 4509 2.966 1.781 15.992 -1.0039 0.3344 1.0564 33973POPC C310 4510 3.007 1.728 16.205 -0.3948 -0.2854 -0.0998 33973POPC H10X 4511 3.066 1.817 16.236 0.8596 -0.7368 -1.1141 33973POPC H10Y 4512 3.055 1.644 16.260 2.1638 0.2777 -1.3341 33973POPC C311 4513 2.863 1.743 16.242 0.2584 -0.3523 -0.3296 33973POPC H11X 4514 2.800 1.658 16.208 -1.3336 1.7797 -3.2091 33973POPC H11Y 4515 2.828 1.839 16.199 3.5169 0.3331 -1.7329 33973POPC C312 4516 2.844 1.763 16.399 -0.9683 0.7581 0.2399 33973POPC H12X 4517 2.909 1.849 16.423 0.1916 -0.6732 2.5623 33973POPC H12Y 4518 2.889 1.675 16.449 -1.4170 0.0538 -0.5693 33973POPC C313 4519 2.692 1.789 16.444 -0.0828 -0.0280 0.4270 33973POPC H13X 4520 2.634 1.703 16.404 -1.6435 0.5736 1.3108 33973POPC H13Y 4521 2.643 1.879 16.403 -1.0012 -0.2981 0.9244 33973POPC C314 4522 2.684 1.803 16.599 0.0071 -0.2966 0.6690 33973POPC H14X 4523 2.740 1.894 16.628 -0.2301 0.2588 -0.5973 33973POPC H14Y 4524 2.735 1.717 16.649 -0.6994 -1.8538 -1.1825 33973POPC C315 4525 2.542 1.819 16.641 0.3526 0.3491 -0.4039 33973POPC H15X 4526 2.516 1.748 16.722 -0.2480 1.8873 0.8267 33973POPC H15Y 4527 2.476 1.813 16.552 0.7563 -0.4180 -0.6609 33973POPC C316 4528 2.518 1.956 16.700 0.0296 -0.7740 0.3517 33973POPC H16X 4529 2.587 1.964 16.787 1.7269 2.3369 -1.1427 33973POPC H16Y 4530 2.424 1.977 16.755 0.4431 0.0468 0.7567 33973POPC H16Z 4531 2.548 2.037 16.630 0.3232 -1.5069 -0.3866 33974POPC N 4532 1.894 9.138 14.645 0.3347 0.3405 -0.1474 33974POPC C12 4533 1.905 9.132 14.798 -0.2663 -0.0593 0.0458 33974POPC H12A 4534 1.995 9.083 14.830 0.1253 -0.2874 -1.3584 33974POPC H12B 4535 1.832 9.063 14.839 0.0735 0.3404 1.3990 33974POPC C13 4536 2.000 9.225 14.594 -0.5084 0.6179 -0.6843 33974POPC H13A 4537 2.091 9.199 14.645 -2.7697 -2.6898 2.2018 33974POPC H13B 4538 2.012 9.217 14.487 -0.7017 2.0395 -0.8370 33974POPC H13C 4539 1.980 9.329 14.616 0.7354 0.4117 1.7516 33974POPC C14 4540 1.912 8.994 14.590 -0.1322 0.9058 -0.3073 33974POPC H14A 4541 1.887 8.995 14.484 -0.1532 0.2143 -0.3121 33974POPC H14B 4542 2.013 8.960 14.603 0.0620 1.8767 0.8638 33974POPC H14C 4543 1.845 8.926 14.640 1.1568 0.2218 0.5317 33974POPC C15 4544 1.761 9.181 14.595 0.1681 0.2791 0.1874 33974POPC H15A 4545 1.683 9.119 14.637 1.3804 -0.4834 1.3809 33974POPC H15B 4546 1.762 9.165 14.488 -0.7646 0.1682 0.1890 33974POPC H15C 4547 1.754 9.286 14.617 0.9666 0.6333 -1.1608 33974POPC C11 4548 1.894 9.268 14.861 0.0734 0.0804 -0.2901 33974POPC H11A 4549 1.876 9.258 14.971 1.3761 0.8638 0.0189 33974POPC H11B 4550 1.809 9.321 14.815 -0.1096 -0.9157 -1.1300 33974POPC P 4551 2.037 9.490 14.857 0.3720 -0.2288 0.1565 33974POPC O13 4552 1.912 9.561 14.812 -0.3996 -0.0522 -0.6070 33974POPC O14 4553 2.163 9.547 14.803 0.9476 -0.5455 -0.0192 33974POPC O12 4554 2.018 9.334 14.838 -0.0985 0.2236 -0.0183 33974POPC O11 4555 2.046 9.492 15.017 -0.5118 0.3526 -0.6395 33974POPC C1 4556 2.143 9.403 15.077 0.0410 -0.8639 0.5505 33974POPC HA 4557 2.243 9.448 15.061 -0.1436 -0.3694 0.7878 33974POPC HB 4558 2.139 9.295 15.051 -1.7711 -0.5865 -0.5581 33974POPC C2 4559 2.117 9.411 15.228 -0.6804 -0.7478 0.4009 33974POPC HS 4560 2.195 9.359 15.289 -0.8839 0.3845 1.6669 33974POPC O21 4561 1.997 9.357 15.283 0.2749 -0.0472 0.7039 33974POPC C21 4562 1.997 9.225 15.285 0.2671 -0.2313 -0.2891 33974POPC O22 4563 2.081 9.153 15.233 0.4590 -0.1897 0.1015 33974POPC C22 4564 1.856 9.179 15.342 0.3400 -0.4224 -0.1901 33974POPC H2R 4565 1.798 9.178 15.247 1.5585 -0.3891 -0.9650 33974POPC H2S 4566 1.816 9.257 15.410 -0.4067 -0.8083 -0.1820 33974POPC C3 4567 2.123 9.561 15.275 -0.0718 -0.1530 -0.0266 33974POPC HX 4568 2.023 9.597 15.244 0.0123 -1.4593 -1.9450 33974POPC HY 4569 2.216 9.596 15.226 0.7872 -0.7091 1.1543 33974POPC O31 4570 2.140 9.591 15.411 -0.2072 0.6337 -0.3431 33974POPC C31 4571 2.143 9.717 15.456 0.8769 -0.2250 -0.4084 33974POPC O32 4572 2.123 9.819 15.394 -0.4636 -0.0888 -0.3822 33974POPC C32 4573 2.170 9.720 15.610 -0.0190 0.5567 -0.0977 33974POPC H2X 4574 2.105 9.801 15.649 -2.0908 -0.9386 -0.2712 33974POPC H2Y 4575 2.278 9.741 15.625 0.2764 -1.7340 1.6807 33974POPC C23 4576 1.857 9.043 15.408 0.1181 0.2386 0.0079 33974POPC H3R 4577 1.907 8.963 15.349 2.8245 2.7343 -1.3805 33974POPC H3S 4578 1.749 9.036 15.430 0.2979 -0.2068 0.7799 33974POPC C24 4579 1.929 9.043 15.547 -0.2980 0.2307 -0.5052 33974POPC H4R 4580 2.038 9.050 15.527 -0.3979 -0.7608 -1.5425 33974POPC H4S 4581 1.912 8.945 15.597 2.0894 0.1271 0.2059 33974POPC C25 4582 1.889 9.147 15.645 0.1126 0.4311 0.3639 33974POPC H5R 4583 1.781 9.135 15.668 0.1341 -2.4184 -0.5005 33974POPC H5S 4584 1.905 9.252 15.613 2.3060 0.7049 2.1897 33974POPC C26 4585 1.968 9.136 15.773 -0.1418 -0.2905 0.1370 33974POPC H6R 4586 2.077 9.124 15.754 -0.1051 -1.7923 1.1588 33974POPC H6S 4587 1.956 9.046 15.836 1.1076 -0.3974 0.2643 33974POPC C27 4588 1.950 9.269 15.852 0.0195 0.0369 -0.0126 33974POPC H7R 4589 1.841 9.293 15.857 0.2016 0.6574 1.8979 33974POPC H7S 4590 2.011 9.344 15.797 0.5683 0.5755 1.2925 33974POPC C28 4591 1.997 9.263 15.998 -1.7617 0.1355 0.8375 33974POPC H8R 4592 1.948 9.177 16.047 0.5797 -2.0450 -0.4047 33974POPC H8S 4593 1.978 9.356 16.056 -0.4440 1.2078 -0.3705 33974POPC C29 4594 2.149 9.242 16.010 0.1534 -0.1800 0.0227 33974POPC H91 4595 2.209 9.221 15.921 -0.6494 -2.1681 -0.0865 33974POPC C210 4596 2.214 9.258 16.122 0.4959 -0.0130 -0.0180 33974POPC H101 4597 2.323 9.250 16.132 0.5275 0.0793 -0.3080 33974POPC C211 4598 2.165 9.272 16.264 0.3039 -0.0392 0.0092 33974POPC H11R 4599 2.224 9.214 16.338 -1.0573 0.5896 1.6787 33974POPC H11S 4600 2.061 9.233 16.264 0.5999 -0.8846 -1.6147 33974POPC C212 4601 2.173 9.421 16.302 0.6324 -0.0259 0.1001 33974POPC H12R 4602 2.097 9.471 16.239 -1.4557 -1.2015 1.5594 33974POPC H12S 4603 2.277 9.451 16.277 1.0431 0.5970 2.3803 33974POPC C213 4604 2.153 9.452 16.453 -0.5813 -0.4083 0.4248 33974POPC H13R 4605 2.056 9.408 16.487 -0.3583 -1.0404 0.2697 33974POPC H13S 4606 2.149 9.562 16.457 -1.6493 -0.4410 0.7058 33974POPC C214 4607 2.268 9.395 16.537 0.2916 0.6818 0.3670 33974POPC H14R 4608 2.367 9.410 16.489 0.2525 -1.2239 -0.4321 33974POPC H14S 4609 2.243 9.286 16.542 0.2258 0.7273 1.2703 33974POPC C215 4610 2.255 9.439 16.681 0.7448 -0.3060 -0.4149 33974POPC H15R 4611 2.153 9.413 16.715 0.6612 0.9607 0.3537 33974POPC H15S 4612 2.246 9.549 16.693 0.9877 -0.1519 -1.5119 33974POPC C216 4613 2.370 9.399 16.769 0.4115 0.3421 -0.3836 33974POPC H16R 4614 2.373 9.453 16.866 0.5802 0.6581 -0.5633 33974POPC H16S 4615 2.458 9.437 16.712 1.3951 -1.4579 -0.1558 33974POPC C217 4616 2.395 9.247 16.787 -0.3828 0.4835 -0.0478 33974POPC H17R 4617 2.422 9.191 16.696 -1.3524 3.4174 -2.2953 33974POPC H17S 4618 2.300 9.198 16.819 -0.7261 -1.6149 -3.7599 33974POPC C218 4619 2.502 9.208 16.884 -0.0668 -0.0210 0.1903 33974POPC H18R 4620 2.605 9.232 16.848 0.2999 1.6176 2.1144 33974POPC H18S 4621 2.483 9.099 16.896 -0.8998 -0.0257 -0.9720 33974POPC H18T 4622 2.495 9.260 16.982 -0.4312 2.1688 -0.9398 33974POPC C33 4623 2.137 9.591 15.688 0.3384 0.4160 -0.8600 33974POPC H3X 4624 2.187 9.509 15.631 -0.3642 0.4360 -1.5230 33974POPC H3Y 4625 2.027 9.575 15.683 0.3111 0.4542 -0.4119 33974POPC C34 4626 2.176 9.602 15.839 0.3415 0.3487 0.1981 33974POPC H4X 4627 2.127 9.511 15.881 -0.6813 0.8628 0.1685 33974POPC H4Y 4628 2.138 9.695 15.888 0.2664 -0.3594 1.5251 33974POPC C35 4629 2.326 9.576 15.858 -0.3778 -0.5535 -0.5123 33974POPC H5X 4630 2.383 9.641 15.788 -0.4655 1.7635 1.4325 33974POPC H5Y 4631 2.342 9.467 15.847 3.0933 -0.1809 -0.4090 33974POPC C36 4632 2.384 9.622 15.998 -0.2923 0.5634 -0.3349 33974POPC H6X 4633 2.334 9.555 16.071 -0.7374 -0.5568 -1.6308 33974POPC H6Y 4634 2.354 9.727 16.021 1.4046 1.3263 -1.3818 33974POPC C37 4635 2.533 9.599 16.002 -0.7932 -0.2019 -0.5576 33974POPC H7X 4636 2.598 9.662 15.937 2.6494 1.3351 3.8394 33974POPC H7Y 4637 2.561 9.494 15.983 0.3658 -0.1435 0.6809 33974POPC C38 4638 2.584 9.627 16.150 -0.6138 -0.0787 0.0758 33974POPC H8X 4639 2.532 9.552 16.213 0.6055 0.5789 1.9726 33974POPC H8Y 4640 2.553 9.727 16.189 0.7669 0.0237 1.0031 33974POPC C39 4641 2.736 9.599 16.159 0.7043 0.2967 -1.0046 33974POPC H9X 4642 2.785 9.696 16.137 0.4847 1.1212 1.7068 33974POPC H9Y 4643 2.771 9.520 16.089 -1.1744 -2.2013 0.6769 33974POPC C310 4644 2.782 9.549 16.294 -0.0903 -0.4679 -0.6783 33974POPC H10X 4645 2.889 9.521 16.282 -0.0329 -0.8535 0.5912 33974POPC H10Y 4646 2.735 9.455 16.332 0.3291 0.3696 2.0836 33974POPC C311 4647 2.773 9.655 16.402 -0.3833 -0.2246 0.1280 33974POPC H11X 4648 2.666 9.687 16.403 -0.2559 0.2822 2.1446 33974POPC H11Y 4649 2.845 9.738 16.390 2.1846 -2.5726 -2.1129 33974POPC C312 4650 2.787 9.589 16.547 -0.3067 -0.0053 0.0257 33974POPC H12X 4651 2.887 9.546 16.570 -1.0676 -0.9622 1.7449 33974POPC H12Y 4652 2.721 9.502 16.567 -2.0456 1.1681 -0.3341 33974POPC C313 4653 2.759 9.694 16.661 -0.1955 -0.0404 -0.0681 33974POPC H13X 4654 2.731 9.628 16.746 0.0045 -2.2445 -1.6256 33974POPC H13Y 4655 2.676 9.760 16.629 0.5397 -0.2915 -2.7563 33974POPC C314 4656 2.888 9.783 16.708 -0.0030 -0.0126 0.6376 33974POPC H14X 4657 2.927 9.850 16.628 0.6764 -0.2917 0.7265 33974POPC H14Y 4658 2.975 9.716 16.725 0.0546 0.2512 1.4271 33974POPC C315 4659 2.852 9.849 16.842 -0.4168 0.1898 -0.8547 33974POPC H15X 4660 2.934 9.920 16.866 -0.6443 0.5091 -1.0185 33974POPC H15Y 4661 2.847 9.767 16.917 -0.3270 1.9679 1.2182 33974POPC C316 4662 2.721 9.920 16.841 0.8256 -0.7783 -0.3825 33974POPC H16X 4663 2.703 9.967 16.940 -0.1050 -1.0032 -0.4295 33974POPC H16Y 4664 2.632 9.855 16.826 -0.0019 0.2341 -0.0051 33974POPC H16Z 4665 2.717 10.003 16.768 -1.6059 -1.0410 -0.6317 33975POPC N 4666 8.091 11.125 14.727 -0.6231 -0.3226 -0.2365 33975POPC C12 4667 8.045 11.029 14.831 0.4034 -0.1315 0.0375 33975POPC H12A 4668 8.093 11.060 14.923 -0.8773 1.9596 0.0608 33975POPC H12B 4669 8.077 10.931 14.799 -0.7493 -1.0744 1.5919 33975POPC C13 4670 8.079 11.263 14.769 -0.2748 0.0075 0.0719 33975POPC H13A 4671 7.980 11.288 14.802 -0.8034 -0.7325 -0.9008 33975POPC H13B 4672 8.142 11.283 14.854 -1.7664 -1.8994 1.7177 33975POPC H13C 4673 8.116 11.336 14.699 2.0348 -1.5991 -0.5265 33975POPC C14 4674 8.238 11.101 14.684 -0.1270 -0.0604 -0.2079 33975POPC H14A 4675 8.314 11.118 14.759 -1.2565 1.9006 0.5393 33975POPC H14B 4676 8.248 10.997 14.655 0.8971 -0.8964 2.7598 33975POPC H14C 4677 8.261 11.173 14.607 -2.2227 0.5892 -0.2588 33975POPC C15 4678 8.000 11.108 14.613 -0.2997 0.3402 0.3119 33975POPC H15A 4679 8.009 11.174 14.528 -2.4780 0.9520 0.4931 33975POPC H15B 4680 7.899 11.116 14.648 -0.2898 -0.6307 0.5871 33975POPC H15C 4681 8.018 11.008 14.576 1.3602 0.7607 -0.1377 33975POPC C11 4682 7.892 11.034 14.866 0.1777 -0.9314 0.3950 33975POPC H11A 4683 7.877 10.969 14.955 1.5415 -2.1190 -0.2166 33975POPC H11B 4684 7.829 10.996 14.783 -0.5365 1.9631 -0.5343 33975POPC P 4685 7.708 11.222 14.911 -0.0429 0.0381 -0.0336 33975POPC O13 4686 7.610 11.131 14.850 -0.2391 -0.2648 -0.3201 33975POPC O14 4687 7.703 11.358 14.860 0.4965 0.1649 0.0163 33975POPC O12 4688 7.849 11.169 14.890 0.2938 -0.2236 -0.1150 33975POPC O11 4689 7.693 11.227 15.066 -0.5216 0.2238 -0.0433 33975POPC C1 4690 7.779 11.319 15.147 0.2108 0.0177 0.1369 33975POPC HA 4691 7.725 11.368 15.230 -0.3659 0.3859 -0.4425 33975POPC HB 4692 7.815 11.406 15.087 2.1279 1.1523 2.7679 33975POPC C2 4693 7.908 11.255 15.203 -0.0616 -0.2142 -0.6756 33975POPC HS 4694 7.969 11.216 15.118 1.8708 0.4963 0.3091 33975POPC O21 4695 7.873 11.160 15.302 -0.0949 0.0588 -0.1835 33975POPC C21 4696 7.950 11.045 15.296 0.5408 -0.4647 0.3914 33975POPC O22 4697 8.032 11.027 15.211 0.2577 0.0894 -0.2127 33975POPC C22 4698 7.920 10.945 15.404 -0.3354 0.4153 0.4602 33975POPC H2R 4699 8.012 10.882 15.401 -1.7051 -1.6773 0.5466 33975POPC H2S 4700 7.831 10.891 15.366 0.6339 0.4090 -2.0070 33975POPC C3 4701 7.993 11.361 15.282 0.2151 -0.6564 -0.3114 33975POPC HX 4702 8.037 11.429 15.206 3.2932 -1.6324 0.4584 33975POPC HY 4703 8.076 11.311 15.337 -0.3315 -1.1444 0.0738 33975POPC O31 4704 7.909 11.431 15.383 0.2109 -0.4875 -0.0381 33975POPC C31 4705 7.942 11.441 15.506 0.2953 0.2305 -0.1063 33975POPC O32 4706 8.055 11.421 15.552 -0.1291 -0.3614 0.2183 33975POPC C32 4707 7.824 11.488 15.594 -0.0401 0.2161 0.1703 33975POPC H2X 4708 7.729 11.482 15.538 -0.7024 -0.1389 1.3032 33975POPC H2Y 4709 7.844 11.594 15.619 0.5588 0.4415 -1.1945 33975POPC C23 4710 7.889 11.003 15.544 0.3487 -0.6407 -0.3785 33975POPC H3R 4711 7.836 10.918 15.592 -2.9689 0.6201 -1.4908 33975POPC H3S 4712 7.814 11.085 15.536 0.3241 -0.5486 0.6353 33975POPC C24 4713 8.013 11.056 15.618 -0.7643 0.0523 0.1784 33975POPC H4R 4714 8.059 11.149 15.579 -4.5050 0.8914 -2.8700 33975POPC H4S 4715 8.088 10.975 15.604 0.8002 1.4870 -0.0581 33975POPC C25 4716 7.990 11.084 15.770 0.8168 -1.1023 0.6721 33975POPC H5R 4717 7.953 10.998 15.831 -1.2874 1.1393 2.7870 33975POPC H5S 4718 7.907 11.157 15.782 1.0966 -0.6008 -0.3234 33975POPC C26 4719 8.118 11.131 15.845 0.4408 -0.1859 0.1765 33975POPC H6R 4720 8.168 11.206 15.782 -0.2593 0.0462 -0.1126 33975POPC H6S 4721 8.178 11.038 15.858 -2.3018 -1.7591 3.2875 33975POPC C27 4722 8.092 11.179 15.997 -0.1406 0.0929 0.2145 33975POPC H7R 4723 8.085 11.084 16.054 -1.2627 1.1385 1.9141 33975POPC H7S 4724 7.989 11.221 16.005 0.3456 1.0795 1.4842 33975POPC C28 4725 8.202 11.278 16.051 -0.4395 -0.4288 -0.6565 33975POPC H8R 4726 8.300 11.227 16.043 0.2510 0.4800 1.4247 33975POPC H8S 4727 8.182 11.286 16.160 -2.7749 -2.4652 -0.8533 33975POPC C29 4728 8.201 11.411 15.982 -0.1524 0.2439 -0.2570 33975POPC H91 4729 8.256 11.421 15.888 -1.9254 -1.1783 -1.5215 33975POPC C210 4730 8.113 11.509 16.017 -0.1622 0.8885 -0.0927 33975POPC H101 4731 8.115 11.604 15.961 1.7452 1.2045 0.4468 33975POPC C211 4732 8.016 11.506 16.132 0.2413 0.3103 -0.5284 33975POPC H11R 4733 7.976 11.403 16.141 0.5773 0.1563 -0.7778 33975POPC H11S 4734 7.927 11.561 16.094 0.2732 -0.5178 -1.9004 33975POPC C212 4735 8.073 11.541 16.266 -0.4006 -0.1249 -0.0615 33975POPC H12R 4736 8.104 11.647 16.252 -1.3425 -0.0278 -1.6602 33975POPC H12S 4737 8.149 11.465 16.293 1.9899 1.5505 -1.6061 33975POPC C213 4738 7.958 11.526 16.369 0.1915 0.2865 -0.2379 33975POPC H13R 4739 7.916 11.426 16.348 1.0623 -1.3608 4.5949 33975POPC H13S 4740 7.880 11.603 16.348 -0.3476 -0.5989 -1.5854 33975POPC C214 4741 8.010 11.527 16.516 0.1868 0.6597 0.5646 33975POPC H14R 4742 8.064 11.623 16.531 0.7149 0.4469 0.0589 33975POPC H14S 4743 8.075 11.437 16.528 0.2256 0.8713 2.2097 33975POPC C215 4744 7.882 11.532 16.607 -0.5895 0.0852 -0.3267 33975POPC H15R 4745 7.835 11.431 16.609 -0.3616 -0.0315 -0.7064 33975POPC H15S 4746 7.805 11.597 16.560 -0.7308 0.7819 0.8316 33975POPC C216 4747 7.913 11.583 16.746 0.5471 -0.3789 0.3271 33975POPC H16R 4748 7.822 11.571 16.808 0.2019 -0.7400 -0.2409 33975POPC H16S 4749 7.946 11.688 16.735 -0.8478 0.2512 1.8002 33975POPC C217 4750 8.021 11.509 16.824 0.6086 0.1770 -0.1031 33975POPC H17R 4751 8.104 11.510 16.750 1.4273 -0.5125 0.7875 33975POPC H17S 4752 7.989 11.411 16.865 1.2737 0.1849 0.4626 33975POPC C218 4753 8.058 11.584 16.949 -0.8363 -0.0649 -0.0839 33975POPC H18R 4754 7.980 11.578 17.028 -0.2369 -0.6901 0.4742 33975POPC H18S 4755 8.088 11.681 16.904 -2.8891 -0.9045 -3.6401 33975POPC H18T 4756 8.160 11.561 16.985 -0.0870 0.1532 -1.9311 33975POPC C33 4757 7.800 11.399 15.724 -0.2318 -0.9439 -0.1653 33975POPC H3X 4758 7.901 11.396 15.769 0.5027 0.8488 -1.5243 33975POPC H3Y 4759 7.777 11.297 15.689 1.6040 -1.0027 -1.3255 33975POPC C34 4760 7.684 11.439 15.817 0.0398 0.3487 0.6819 33975POPC H4X 4761 7.593 11.391 15.776 -0.9439 0.0086 3.0538 33975POPC H4Y 4762 7.671 11.549 15.812 0.8806 0.4447 0.3646 33975POPC C35 4763 7.703 11.409 15.964 -0.2270 0.3550 0.1183 33975POPC H5X 4764 7.803 11.443 15.998 0.1235 -1.8774 1.6102 33975POPC H5Y 4765 7.695 11.301 15.992 0.0520 0.5282 0.8850 33975POPC C36 4766 7.590 11.464 16.052 0.0077 -0.9020 0.3602 33975POPC H6X 4767 7.498 11.437 15.995 0.2290 -0.4977 -0.1960 33975POPC H6Y 4768 7.602 11.573 16.033 2.4691 -1.3835 -1.2648 33975POPC C37 4769 7.594 11.416 16.200 -0.3166 -1.1890 -0.0985 33975POPC H7X 4770 7.701 11.414 16.231 -0.0205 0.2255 -0.9438 33975POPC H7Y 4771 7.561 11.310 16.209 -0.1295 -1.0733 2.9147 33975POPC C38 4772 7.507 11.492 16.296 -0.6484 -0.7695 0.4879 33975POPC H8X 4773 7.409 11.439 16.293 -0.3884 -1.3521 1.7398 33975POPC H8Y 4774 7.518 11.598 16.263 0.0371 -1.1338 -0.4773 33975POPC C39 4775 7.559 11.487 16.443 -0.3139 -0.0602 0.1544 33975POPC H9X 4776 7.644 11.558 16.452 0.7075 -1.0507 -1.2628 33975POPC H9Y 4777 7.603 11.385 16.456 -0.5073 -0.4301 -1.8837 33975POPC C310 4778 7.447 11.524 16.536 -0.4394 0.0637 -0.0559 33975POPC H10X 4779 7.371 11.443 16.549 -1.4648 0.9811 -0.2206 33975POPC H10Y 4780 7.383 11.611 16.509 -3.3674 -2.1617 -0.8566 33975POPC C311 4781 7.515 11.542 16.673 0.7668 -0.4748 -0.9346 33975POPC H11X 4782 7.580 11.632 16.685 -0.6491 0.2803 1.7382 33975POPC H11Y 4783 7.579 11.453 16.694 -0.7449 -1.3745 -0.0114 33975POPC C312 4784 7.419 11.564 16.787 -0.2210 -0.0303 0.1578 33975POPC H12X 4785 7.474 11.542 16.880 0.0609 -0.3559 -0.0816 33975POPC H12Y 4786 7.325 11.505 16.776 0.6210 -1.4709 0.3476 33975POPC C313 4787 7.359 11.708 16.796 0.6348 -0.3905 0.5838 33975POPC H13X 4788 7.314 11.735 16.698 2.2090 -0.4160 -0.1744 33975POPC H13Y 4789 7.437 11.783 16.822 -0.1682 0.3425 0.9630 33975POPC C314 4790 7.244 11.712 16.898 -0.3000 0.1853 -0.7909 33975POPC H14X 4791 7.176 11.624 16.895 -1.4300 0.8823 1.6315 33975POPC H14Y 4792 7.186 11.805 16.880 -0.5084 0.2600 0.2138 33975POPC C315 4793 7.299 11.736 17.040 -0.2873 0.2246 0.2040 33975POPC H15X 4794 7.350 11.835 17.049 0.2644 -0.1563 1.3220 33975POPC H15Y 4795 7.380 11.661 17.053 0.5647 0.9762 -0.5266 33975POPC C316 4796 7.198 11.714 17.150 0.0091 0.2978 -0.7593 33975POPC H16X 4797 7.145 11.619 17.126 -0.2069 0.2212 -0.0099 33975POPC H16Y 4798 7.125 11.797 17.159 -0.4486 -0.1660 -0.0231 33975POPC H16Z 4799 7.241 11.689 17.249 -1.0181 0.7336 -0.1940 33976POPC N 4800 1.192 8.884 14.743 1.1609 -0.3424 0.7296 33976POPC C12 4801 1.213 9.013 14.821 0.0619 0.2968 -0.1597 33976POPC H12A 4802 1.121 9.070 14.831 -0.9695 -1.2717 -0.3744 33976POPC H12B 4803 1.284 9.069 14.762 2.1944 -0.7481 1.3022 33976POPC C13 4804 1.091 8.805 14.822 -0.0394 -0.6307 0.2688 33976POPC H13A 4805 1.066 8.706 14.789 -0.6700 -0.7702 1.1312 33976POPC H13B 4806 1.122 8.792 14.925 1.7050 1.4817 0.0862 33976POPC H13C 4807 0.998 8.859 14.822 0.5135 0.3839 1.4957 33976POPC C14 4808 1.132 8.906 14.608 0.7577 -0.0547 -0.6634 33976POPC H14A 4809 1.033 8.948 14.610 0.5701 -0.3825 -2.1671 33976POPC H14B 4810 1.198 8.971 14.551 2.1960 -1.5089 -0.7262 33976POPC H14C 4811 1.129 8.808 14.564 1.0187 0.2983 -1.5000 33976POPC C15 4812 1.316 8.803 14.742 -0.2116 0.0942 0.2185 33976POPC H15A 4813 1.381 8.846 14.667 -2.9592 0.6497 -2.0135 33976POPC H15B 4814 1.302 8.700 14.713 -2.8374 0.0604 1.3060 33976POPC H15C 4815 1.368 8.797 14.836 -0.9974 -1.1138 0.5977 33976POPC C11 4816 1.284 9.001 14.957 0.6294 0.0639 0.5855 33976POPC H11A 4817 1.221 8.923 15.005 -0.0464 1.4079 1.9367 33976POPC H11B 4818 1.279 9.095 15.016 -0.6370 1.3055 -1.3413 33976POPC P 4819 1.531 9.044 14.873 0.1719 0.2088 -0.5886 33976POPC O13 4820 1.467 9.148 14.788 -0.1622 -0.5877 -0.4346 33976POPC O14 4821 1.642 8.964 14.821 0.5911 -0.3129 0.3264 33976POPC O12 4822 1.418 8.951 14.938 0.3425 -0.0903 0.2140 33976POPC O11 4823 1.582 9.113 15.008 0.5720 0.4775 0.0482 33976POPC C1 4824 1.528 9.107 15.135 -0.5861 -0.4108 -0.7431 33976POPC HA 4825 1.597 9.058 15.207 -2.8839 0.1860 2.0033 33976POPC HB 4826 1.431 9.054 15.144 -1.7798 1.7919 0.1872 33976POPC C2 4827 1.490 9.250 15.177 -0.1822 -0.2297 -0.1315 33976POPC HS 4828 1.422 9.284 15.096 -1.3022 -3.4415 -0.6891 33976POPC O21 4829 1.609 9.329 15.192 0.5868 -0.3395 0.0077 33976POPC C21 4830 1.580 9.456 15.187 0.0414 -0.7462 0.0475 33976POPC O22 4831 1.470 9.508 15.181 0.2299 -0.4186 -0.3574 33976POPC C22 4832 1.715 9.536 15.174 0.1846 -0.0819 0.6980 33976POPC H2R 4833 1.715 9.562 15.065 1.5946 -1.5004 0.3308 33976POPC H2S 4834 1.806 9.475 15.188 0.6340 0.3754 -0.1390 33976POPC C3 4835 1.402 9.238 15.305 -0.4225 -0.2475 0.2075 33976POPC HX 4836 1.313 9.174 15.285 -3.1181 2.8988 1.3317 33976POPC HY 4837 1.353 9.336 15.324 2.9377 1.5103 0.4042 33976POPC O31 4838 1.477 9.187 15.412 -0.0284 -0.3628 -0.4562 33976POPC C31 4839 1.421 9.189 15.531 0.7860 0.0159 0.5294 33976POPC O32 4840 1.304 9.227 15.555 -0.1856 0.5790 0.0933 33976POPC C32 4841 1.518 9.140 15.632 -0.2980 -0.8063 -0.1633 33976POPC H2X 4842 1.583 9.226 15.659 -1.9415 0.1683 0.8458 33976POPC H2Y 4843 1.575 9.058 15.582 1.5317 -1.7636 3.1766 33976POPC C23 4844 1.729 9.660 15.262 0.1682 0.4620 -0.5133 33976POPC H3R 4845 1.658 9.737 15.223 0.3561 0.6010 -0.5836 33976POPC H3S 4846 1.827 9.707 15.239 1.1074 -1.6706 -1.1522 33976POPC C24 4847 1.713 9.658 15.412 0.2823 0.2909 0.0309 33976POPC H4R 4848 1.788 9.584 15.447 1.8567 1.9666 0.3869 33976POPC H4S 4849 1.609 9.627 15.437 0.5576 -0.0965 0.7529 33976POPC C25 4850 1.755 9.795 15.476 0.8427 -0.0396 0.1909 33976POPC H5R 4851 1.675 9.869 15.453 0.3889 0.0054 1.7430 33976POPC H5S 4852 1.842 9.833 15.419 0.4501 0.6940 0.0664 33976POPC C26 4853 1.785 9.781 15.626 0.1613 0.5441 0.7104 33976POPC H6R 4854 1.865 9.712 15.658 -0.9862 0.1258 2.9375 33976POPC H6S 4855 1.695 9.742 15.679 1.1570 0.1129 2.1381 33976POPC C27 4856 1.817 9.925 15.680 -0.0137 -0.3692 0.6780 33976POPC H7R 4857 1.726 9.988 15.669 2.0942 2.6389 -1.1028 33976POPC H7S 4858 1.902 9.969 15.623 -0.9818 -1.0936 -1.4256 33976POPC C28 4859 1.850 9.922 15.834 0.9694 -0.1244 0.8412 33976POPC H8R 4860 1.909 9.830 15.855 1.9784 0.4395 0.5568 33976POPC H8S 4861 1.750 9.913 15.882 0.3823 2.8016 0.3800 33976POPC C29 4862 1.916 10.043 15.892 0.5142 -0.6422 -0.2313 33976POPC H91 4863 1.884 10.146 15.868 2.8630 0.2767 0.2880 33976POPC C210 4864 2.020 10.038 15.983 -0.1246 -0.6200 0.3170 33976POPC H101 4865 2.069 10.125 16.030 1.0480 -1.5847 0.9337 33976POPC C211 4866 2.090 9.919 16.042 1.0384 -0.0207 0.2494 33976POPC H11R 4867 2.187 9.903 15.990 1.1693 0.9667 0.1729 33976POPC H11S 4868 2.020 9.833 16.035 1.2107 -0.0545 -1.7991 33976POPC C212 4869 2.130 9.942 16.194 0.3348 -0.0203 -0.5154 33976POPC H12R 4870 2.186 10.038 16.192 -1.3249 1.0361 1.0023 33976POPC H12S 4871 2.200 9.858 16.214 0.1675 0.0974 0.6030 33976POPC C213 4872 2.016 9.943 16.281 -0.0135 0.2619 -0.2604 33976POPC H13R 4873 1.952 9.852 16.278 0.7113 -0.2390 -0.8316 33976POPC H13S 4874 1.945 10.028 16.266 0.0726 0.1336 -1.4612 33976POPC C214 4875 2.061 9.953 16.430 -0.3883 0.0314 -0.2991 33976POPC H14R 4876 2.106 10.054 16.444 0.6447 -0.4778 0.2167 33976POPC H14S 4877 2.146 9.881 16.439 1.3512 1.9549 -0.6158 33976POPC C215 4878 1.952 9.930 16.532 0.6534 0.1180 1.1508 33976POPC H15R 4879 1.908 9.828 16.524 0.0490 0.5441 -2.7355 33976POPC H15S 4880 1.869 9.993 16.494 -0.7371 -2.2252 0.0840 33976POPC C216 4881 1.983 9.959 16.676 -0.2029 -0.6084 -0.2513 33976POPC H16R 4882 1.895 9.967 16.742 0.2790 0.1251 0.3163 33976POPC H16S 4883 2.038 10.055 16.681 0.9095 -1.2809 2.4100 33976POPC C217 4884 2.071 9.854 16.750 -0.5999 -0.1256 0.2918 33976POPC H17R 4885 2.162 9.851 16.687 -0.6675 -1.5753 0.2281 33976POPC H17S 4886 2.027 9.752 16.748 -0.2931 -0.2922 1.2175 33976POPC C218 4887 2.108 9.897 16.890 0.7286 0.7332 0.1023 33976POPC H18R 4888 2.200 9.959 16.896 0.8911 1.0669 -3.5059 33976POPC H18S 4889 2.141 9.809 16.950 1.6772 0.6870 -0.4602 33976POPC H18T 4890 2.021 9.944 16.940 1.3163 0.3596 1.5344 33976POPC C33 4891 1.464 9.103 15.772 0.2266 0.6129 -0.5532 33976POPC H3X 4892 1.419 9.001 15.770 2.1135 -0.3401 1.5891 33976POPC H3Y 4893 1.390 9.178 15.808 -1.0366 -0.3761 -0.9955 33976POPC C34 4894 1.585 9.110 15.871 0.2031 -0.2373 -0.0402 33976POPC H4X 4895 1.644 9.203 15.861 -2.2508 1.5207 0.8908 33976POPC H4Y 4896 1.659 9.029 15.856 -0.5122 -1.1902 1.2780 33976POPC C35 4897 1.542 9.099 16.015 -0.3407 0.4114 -0.2882 33976POPC H5X 4898 1.509 8.994 16.029 -0.3584 0.3400 -0.8485 33976POPC H5Y 4899 1.456 9.166 16.036 0.6528 1.3834 0.9095 33976POPC C36 4900 1.655 9.136 16.108 -0.2845 -0.5121 -0.2207 33976POPC H6X 4901 1.674 9.244 16.092 -1.3446 -0.2775 0.0210 33976POPC H6Y 4902 1.751 9.092 16.072 -0.1123 -1.8360 1.6568 33976POPC C37 4903 1.615 9.104 16.253 0.1260 -0.0615 -0.1808 33976POPC H7X 4904 1.609 8.994 16.266 1.8293 -0.0386 1.1696 33976POPC H7Y 4905 1.520 9.153 16.283 -1.3344 0.3657 -4.7552 33976POPC C38 4906 1.727 9.145 16.347 -0.3803 -0.4419 -0.2844 33976POPC H8X 4907 1.767 9.247 16.329 -0.7736 -0.0668 0.8711 33976POPC H8Y 4908 1.809 9.072 16.325 -0.0919 0.5308 -2.7044 33976POPC C39 4909 1.698 9.131 16.499 -0.3233 -0.2580 0.0482 33976POPC H9X 4910 1.636 9.041 16.521 0.2586 -0.6709 0.0095 33976POPC H9Y 4911 1.639 9.223 16.521 1.7052 1.2104 -0.3917 33976POPC C310 4912 1.832 9.128 16.575 0.3015 0.5462 -0.4405 33976POPC H10X 4913 1.920 9.176 16.527 1.5770 1.4848 2.5901 33976POPC H10Y 4914 1.863 9.022 16.577 1.5951 0.9191 0.4464 33976POPC C311 4915 1.819 9.183 16.721 0.6282 0.2636 -0.0299 33976POPC H11X 4916 1.755 9.122 16.789 -2.7980 1.6192 -1.8101 33976POPC H11Y 4917 1.757 9.275 16.715 -1.2479 -1.0500 -2.4918 33976POPC C312 4918 1.954 9.200 16.784 0.1826 0.2796 -0.5594 33976POPC H12X 4919 2.019 9.264 16.721 0.1196 0.3064 -0.5971 33976POPC H12Y 4920 2.010 9.104 16.784 -2.4883 -1.4308 1.5394 33976POPC C313 4921 1.962 9.256 16.927 0.9539 -0.1735 -0.3464 33976POPC H13X 4922 2.072 9.246 16.945 0.6772 -2.9930 0.2837 33976POPC H13Y 4923 1.906 9.194 17.001 0.7003 3.1217 2.4787 33976POPC C314 4924 1.925 9.405 16.956 0.4337 -0.3934 -0.5281 33976POPC H14X 4925 1.815 9.416 16.944 0.4689 2.3036 0.8140 33976POPC H14Y 4926 1.976 9.472 16.884 0.7238 2.1451 1.8791 33976POPC C315 4927 1.972 9.455 17.097 -0.6514 -0.6830 0.1452 33976POPC H15X 4928 1.955 9.368 17.164 -2.3711 -1.0369 -0.7098 33976POPC H15Y 4929 1.904 9.535 17.133 0.9614 -0.4686 3.0163 33976POPC C316 4930 2.121 9.487 17.111 -0.0971 -0.2112 0.4577 33976POPC H16X 4931 2.185 9.397 17.098 2.8269 1.6912 0.8287 33976POPC H16Y 4932 2.142 9.545 17.203 -2.0599 1.2639 0.0365 33976POPC H16Z 4933 2.142 9.560 17.030 -1.9621 -0.3508 -0.1979 33977POPC N 4934 0.958 2.946 14.577 0.5241 -0.5135 0.3065 33977POPC C12 4935 0.991 2.897 14.723 -0.4145 -0.4092 0.0114 33977POPC H12A 4936 1.077 2.945 14.767 -0.9088 -0.5733 1.1823 33977POPC H12B 4937 1.000 2.790 14.729 -2.9727 -0.7492 -0.8378 33977POPC C13 4938 0.955 3.097 14.566 -0.3534 -0.4677 0.4238 33977POPC H13A 4939 0.872 3.144 14.616 -0.9285 -0.0191 -0.9242 33977POPC H13B 4940 1.043 3.143 14.610 -0.6101 -0.6183 1.1095 33977POPC H13C 4941 0.953 3.121 14.461 1.4569 0.6612 0.6015 33977POPC C14 4942 1.057 2.896 14.476 -0.2582 -0.0724 0.0825 33977POPC H14A 4943 1.021 2.903 14.375 -0.4688 0.3312 0.1825 33977POPC H14B 4944 1.152 2.945 14.488 0.1091 -0.7872 0.1682 33977POPC H14C 4945 1.069 2.790 14.491 2.1814 0.3209 1.5191 33977POPC C15 4946 0.824 2.898 14.524 -0.7180 0.1911 -0.5777 33977POPC H15A 4947 0.839 2.801 14.478 -2.5448 -0.4590 0.0955 33977POPC H15B 4948 0.786 2.948 14.436 2.9079 -1.3251 -3.2541 33977POPC H15C 4949 0.751 2.885 14.602 -0.2917 1.6010 0.0805 33977POPC C11 4950 0.880 2.929 14.833 -0.0402 -0.1786 -0.6383 33977POPC H11A 4951 0.890 3.039 14.845 -0.1776 -0.1675 -0.6306 33977POPC H11B 4952 0.912 2.887 14.931 -1.9454 2.5332 1.2934 33977POPC P 4953 0.685 2.750 14.849 -0.2445 -0.1368 -0.2212 33977POPC O13 4954 0.794 2.662 14.887 -0.1291 0.2049 0.2798 33977POPC O14 4955 0.594 2.709 14.742 0.0534 -0.2431 -0.0412 33977POPC O12 4956 0.748 2.888 14.806 -0.0403 -0.4629 0.4739 33977POPC O11 4957 0.602 2.779 14.982 -0.4295 -0.0851 -0.0221 33977POPC C1 4958 0.543 2.901 15.012 -0.0913 -0.3077 0.0628 33977POPC HA 4959 0.440 2.881 15.046 0.6291 0.7163 3.1982 33977POPC HB 4960 0.524 2.967 14.924 -1.7669 -2.2402 -1.1123 33977POPC C2 4961 0.619 2.979 15.122 0.0305 -0.1930 -0.5389 33977POPC HS 4962 0.698 3.046 15.080 2.3304 -0.4525 2.9600 33977POPC O21 4963 0.678 2.883 15.210 0.4800 0.3099 0.2009 33977POPC C21 4964 0.758 2.929 15.304 -0.2360 0.0511 0.0027 33977POPC O22 4965 0.802 3.042 15.307 -0.0682 0.2572 -0.1134 33977POPC C22 4966 0.783 2.814 15.402 -0.6385 0.1496 0.3524 33977POPC H2R 4967 0.822 2.731 15.338 0.3810 0.8544 0.0307 33977POPC H2S 4968 0.680 2.785 15.431 -1.3580 1.6132 -0.6436 33977POPC C3 4969 0.523 3.071 15.203 0.6447 0.0953 -0.0014 33977POPC HX 4970 0.496 3.141 15.120 2.5072 -0.9554 -1.5724 33977POPC HY 4971 0.584 3.130 15.275 -0.7151 -0.3899 1.6039 33977POPC O31 4972 0.413 2.996 15.259 0.4887 -0.4283 0.0858 33977POPC C31 4973 0.300 3.065 15.267 0.5559 0.0621 0.6217 33977POPC O32 4974 0.290 3.179 15.222 0.2639 -0.5142 -0.9439 33977POPC C32 4975 0.195 2.986 15.343 0.0990 -0.6814 0.0946 33977POPC H2X 4976 0.209 3.024 15.446 0.4773 -1.4931 0.3517 33977POPC H2Y 4977 0.217 2.877 15.341 0.8014 -0.5400 -0.3228 33977POPC C23 4978 0.878 2.848 15.514 0.4003 0.1759 -0.1287 33977POPC H3R 4979 0.964 2.905 15.473 -0.5423 1.4582 -0.3836 33977POPC H3S 4980 0.922 2.750 15.544 -1.7114 -1.9593 -3.3253 33977POPC C24 4981 0.801 2.916 15.628 -0.7449 0.0672 -0.4561 33977POPC H4R 4982 0.715 2.867 15.680 -0.8524 -1.2974 -1.8553 33977POPC H4S 4983 0.757 3.008 15.586 -0.8481 -0.0366 -0.5753 33977POPC C25 4984 0.887 2.951 15.747 -0.7501 0.1243 -0.1269 33977POPC H5R 4985 0.977 3.013 15.725 -0.8800 0.2065 -0.4287 33977POPC H5S 4986 0.923 2.858 15.796 -1.0328 -0.3013 -0.7100 33977POPC C26 4987 0.791 3.027 15.849 0.6887 -0.0140 0.6806 33977POPC H6R 4988 0.719 2.956 15.894 0.5368 -1.0153 -1.0686 33977POPC H6S 4989 0.739 3.105 15.790 1.1756 0.1788 0.4971 33977POPC C27 4990 0.852 3.110 15.961 -0.3575 -0.2743 0.1704 33977POPC H7R 4991 0.896 3.201 15.914 -2.4820 0.2405 -0.9572 33977POPC H7S 4992 0.932 3.040 15.993 2.3412 1.6449 -1.8495 33977POPC C28 4993 0.745 3.142 16.066 0.2801 0.5575 0.1768 33977POPC H8R 4994 0.699 3.047 16.101 -2.5767 1.4887 -0.7627 33977POPC H8S 4995 0.669 3.202 16.011 0.3309 1.1423 0.7401 33977POPC C29 4996 0.809 3.223 16.173 -0.1690 0.3892 0.2860 33977POPC H91 4997 0.876 3.304 16.141 0.9843 -1.3056 -1.8915 33977POPC C210 4998 0.788 3.208 16.304 -0.8300 -0.1582 -0.2259 33977POPC H101 4999 0.848 3.268 16.373 -1.5387 1.0974 -0.6711 33977POPC C211 5000 0.701 3.104 16.371 0.1670 -0.2195 -1.1042 33977POPC H11R 5001 0.739 3.068 16.468 -0.8955 -0.0533 -0.6081 33977POPC H11S 5002 0.691 3.011 16.311 -0.3931 -2.4920 2.2351 33977POPC C212 5003 0.553 3.148 16.384 0.0422 -0.6222 -0.0375 33977POPC H12R 5004 0.486 3.059 16.393 -1.4119 0.2624 -1.5471 33977POPC H12S 5005 0.521 3.205 16.295 1.4077 -0.3763 -0.3784 33977POPC C213 5006 0.533 3.234 16.511 -0.3463 0.2131 -0.4738 33977POPC H13R 5007 0.571 3.337 16.494 -1.1298 0.1776 -2.8060 33977POPC H13S 5008 0.592 3.198 16.598 0.9628 0.1998 -1.3345 33977POPC C214 5009 0.383 3.242 16.553 -0.5170 -0.4488 0.1565 33977POPC H14R 5010 0.341 3.141 16.575 -3.7130 0.8815 0.7415 33977POPC H14S 5011 0.323 3.276 16.466 1.1945 -2.2108 -1.8416 33977POPC C215 5012 0.354 3.335 16.672 -0.0351 -0.0685 0.2728 33977POPC H15R 5013 0.400 3.432 16.645 0.2214 -0.5837 -1.2145 33977POPC H15S 5014 0.396 3.286 16.763 0.9910 -0.8338 -0.5982 33977POPC C216 5015 0.206 3.363 16.701 0.2677 0.1840 0.1921 33977POPC H16R 5016 0.160 3.381 16.601 2.9468 -2.0943 -1.6094 33977POPC H16S 5017 0.183 3.443 16.774 -2.6502 -0.0045 -0.3737 33977POPC C217 5018 0.143 3.245 16.770 -0.8574 0.2108 -0.4017 33977POPC H17R 5019 0.214 3.214 16.849 -0.2430 -1.1972 -1.4772 33977POPC H17S 5020 0.135 3.151 16.712 -3.1804 0.5540 -0.7594 33977POPC C218 5021 0.008 3.273 16.837 -0.6915 -0.0837 0.8647 33977POPC H18R 5022 -0.045 3.341 16.767 0.6993 0.1834 0.0445 33977POPC H18S 5023 0.017 3.316 16.939 0.1389 0.5151 0.5458 33977POPC H18T 5024 -0.050 3.178 16.837 2.7285 -2.3873 -0.9579 33977POPC C33 5025 0.048 3.005 15.295 0.6813 -0.1485 -0.4472 33977POPC H3X 5026 0.038 2.989 15.186 1.7344 -0.1225 -0.5482 33977POPC H3Y 5027 0.021 3.113 15.305 0.7891 -0.1718 0.1439 33977POPC C34 5028 -0.058 2.927 15.373 0.6098 -0.2858 -0.3112 33977POPC H4X 5029 -0.034 2.819 15.366 1.5719 -0.0947 -0.0174 33977POPC H4Y 5030 -0.160 2.940 15.330 0.1657 -1.0044 0.4839 33977POPC C35 5031 -0.068 2.976 15.518 -0.7203 -0.0072 0.0940 33977POPC H5X 5032 -0.174 3.010 15.523 -0.4168 0.8737 0.8717 33977POPC H5Y 5033 -0.010 3.070 15.528 -1.7737 0.5510 1.2584 33977POPC C36 5034 -0.018 2.874 15.616 -0.5808 -0.1295 -0.0307 33977POPC H6X 5035 0.088 2.857 15.589 -0.4001 1.4232 -0.3952 33977POPC H6Y 5036 -0.062 2.773 15.604 2.1248 -1.3668 -0.1032 33977POPC C37 5037 -0.025 2.924 15.763 0.1790 -0.1243 0.3388 33977POPC H7X 5038 0.058 2.996 15.780 0.6336 -0.9540 1.7565 33977POPC H7Y 5039 -0.013 2.830 15.821 1.0885 1.6210 3.1323 33977POPC C38 5040 -0.162 2.980 15.802 0.5475 -1.0158 -0.2899 33977POPC H8X 5041 -0.246 2.909 15.785 -0.6274 0.3958 -0.6112 33977POPC H8Y 5042 -0.191 3.074 15.749 -1.6686 -1.2761 0.3384 33977POPC C39 5043 -0.172 3.009 15.953 -0.2840 0.5377 -0.8329 33977POPC H9X 5044 -0.069 3.025 15.990 -0.6106 -1.3452 1.0443 33977POPC H9Y 5045 -0.192 2.913 16.005 1.0132 0.6351 -0.1161 33977POPC C310 5046 -0.272 3.123 15.982 -0.1689 -0.2227 -0.0055 33977POPC H10X 5047 -0.346 3.104 15.902 0.7978 -1.6148 -0.6050 33977POPC H10Y 5048 -0.221 3.221 15.971 -1.2004 0.1774 -1.4607 33977POPC C311 5049 -0.353 3.109 16.118 0.2064 -0.0269 -0.3924 33977POPC H11X 5050 -0.398 3.207 16.146 -0.0981 0.0506 -1.1261 33977POPC H11Y 5051 -0.273 3.094 16.193 2.8289 4.1337 -2.0161 33977POPC C312 5052 -0.459 2.997 16.119 -0.2637 0.5207 1.0011 33977POPC H12X 5053 -0.414 2.902 16.084 -1.1337 0.6707 -0.6166 33977POPC H12Y 5054 -0.539 3.031 16.050 0.4260 0.9523 0.3882 33977POPC C313 5055 -0.532 2.973 16.253 0.0748 -0.3425 0.3295 33977POPC H13X 5056 -0.458 2.945 16.331 -0.7894 -1.0329 0.9354 33977POPC H13Y 5057 -0.586 2.878 16.228 0.4739 -0.2149 -1.1159 33977POPC C314 5058 -0.611 3.089 16.300 0.5664 -0.1977 -0.4637 33977POPC H14X 5059 -0.669 3.125 16.212 -0.4862 -3.1488 -1.0944 33977POPC H14Y 5060 -0.556 3.175 16.343 0.9352 -1.3338 1.4717 33977POPC C315 5061 -0.718 3.051 16.407 0.3898 0.1115 -0.1029 33977POPC H15X 5062 -0.672 2.994 16.491 -1.6655 -3.4261 -1.1536 33977POPC H15Y 5063 -0.783 2.971 16.365 -2.2545 1.5982 0.8603 33977POPC C316 5064 -0.826 3.156 16.447 -0.1852 0.1871 0.1822 33977POPC H16X 5065 -0.782 3.249 16.489 -0.3820 1.2040 -1.7405 33977POPC H16Y 5066 -0.885 3.113 16.531 0.9313 -0.4765 0.6398 33977POPC H16Z 5067 -0.888 3.184 16.359 -0.0997 2.5331 0.7937 33978POPC N 5068 9.265 9.960 14.463 0.1873 -0.6935 0.3147 33978POPC C12 5069 9.182 9.970 14.582 -0.4580 -0.0339 -0.2138 33978POPC H12A 5070 9.092 10.021 14.550 -0.3387 0.1815 -0.2082 33978POPC H12B 5071 9.233 10.041 14.646 1.4718 -1.5763 0.0466 33978POPC C13 5072 9.402 9.906 14.504 0.1404 0.0315 0.0635 33978POPC H13A 5073 9.470 9.914 14.420 1.4014 -2.4904 0.7625 33978POPC H13B 5074 9.449 9.967 14.580 -1.4278 0.5739 0.6375 33978POPC H13C 5075 9.387 9.804 14.536 -0.9059 -0.0973 -0.7686 33978POPC C14 5076 9.199 9.865 14.360 -0.3750 -0.2153 -0.1663 33978POPC H14A 5077 9.111 9.906 14.312 -0.5807 0.2240 0.5736 33978POPC H14B 5078 9.266 9.855 14.276 0.9384 2.1579 0.5051 33978POPC H14C 5079 9.177 9.765 14.396 2.1808 -0.4524 0.9213 33978POPC C15 5080 9.277 10.093 14.391 -0.7488 0.8736 -0.2534 33978POPC H15A 5081 9.179 10.137 14.385 -1.5979 -0.7401 1.1448 33978POPC H15B 5082 9.316 10.072 14.292 2.3158 -1.8997 1.3485 33978POPC H15C 5083 9.342 10.162 14.444 1.2356 -1.4498 0.4995 33978POPC C11 5084 9.147 9.852 14.674 -0.0995 -0.4829 0.4647 33978POPC H11A 5085 9.061 9.807 14.619 -0.2723 1.4535 -0.9266 33978POPC H11B 5086 9.105 9.895 14.768 -1.1704 1.9829 -1.0594 33978POPC P 5087 9.342 9.776 14.827 0.4487 -0.1653 0.0007 33978POPC O13 5088 9.370 9.921 14.845 0.3040 -0.3414 0.2279 33978POPC O14 5089 9.454 9.686 14.812 -0.1177 0.3005 0.4136 33978POPC O12 5090 9.252 9.758 14.706 -0.2011 -0.5483 -1.0629 33978POPC O11 5091 9.252 9.723 14.941 -0.0938 0.5042 -0.4782 33978POPC C1 5092 9.282 9.748 15.087 0.1628 -0.4048 0.2916 33978POPC HA 5093 9.193 9.791 15.137 1.0274 1.2856 0.4574 33978POPC HB 5094 9.371 9.815 15.088 0.8503 -1.2009 -1.7198 33978POPC C2 5095 9.305 9.610 15.152 -0.4487 0.4775 -0.1058 33978POPC HS 5096 9.257 9.534 15.086 -2.0015 2.6267 -1.6128 33978POPC O21 5097 9.249 9.605 15.286 0.4685 0.4349 0.1465 33978POPC C21 5098 9.222 9.479 15.334 0.3348 0.6509 -0.5562 33978POPC O22 5099 9.225 9.372 15.270 0.1247 -0.5283 -0.6993 33978POPC C22 5100 9.181 9.490 15.485 -0.0438 -0.1976 0.8767 33978POPC H2R 5101 9.093 9.559 15.493 -0.2708 -0.6680 3.1106 33978POPC H2S 5102 9.255 9.537 15.553 -1.0806 0.5601 1.5127 33978POPC C3 5103 9.457 9.565 15.149 -0.4092 -0.0139 0.0977 33978POPC HX 5104 9.497 9.560 15.046 0.9772 0.9921 0.5562 33978POPC HY 5105 9.476 9.463 15.189 -1.5078 0.3902 1.7973 33978POPC O31 5106 9.534 9.664 15.223 0.3139 0.2473 -0.3643 33978POPC C31 5107 9.550 9.634 15.351 0.2567 0.5632 -0.4634 33978POPC O32 5108 9.504 9.535 15.404 0.1003 0.1769 -0.2568 33978POPC C32 5109 9.636 9.730 15.420 0.0332 0.4172 -0.1068 33978POPC H2X 5110 9.593 9.831 15.407 -1.8754 -0.4368 -0.8202 33978POPC H2Y 5111 9.737 9.736 15.375 -0.0199 0.8980 -0.1615 33978POPC C23 5112 9.140 9.356 15.550 0.3442 0.7408 0.4226 33978POPC H3R 5113 9.071 9.284 15.501 -0.4569 2.6235 -1.3491 33978POPC H3S 5114 9.078 9.397 15.633 -0.0090 0.7427 0.1590 33978POPC C24 5115 9.260 9.273 15.609 -0.0972 -0.1429 -0.4003 33978POPC H4R 5116 9.314 9.324 15.692 2.0461 -1.7017 -0.7455 33978POPC H4S 5117 9.334 9.261 15.527 0.6955 -0.7085 0.3751 33978POPC C25 5118 9.208 9.131 15.654 0.0725 -0.3773 0.5396 33978POPC H5R 5119 9.166 9.073 15.569 0.4128 -1.0669 0.8313 33978POPC H5S 5120 9.131 9.154 15.731 0.1037 1.2163 0.1248 33978POPC C26 5121 9.324 9.056 15.715 0.1308 0.0578 0.1081 33978POPC H6R 5122 9.347 9.089 15.819 -0.1040 -2.1861 0.9206 33978POPC H6S 5123 9.406 9.099 15.654 0.5017 -1.3287 -0.3943 33978POPC C27 5124 9.296 8.905 15.695 0.4519 -0.3283 0.1632 33978POPC H7R 5125 9.272 8.890 15.588 4.5704 -0.5829 -0.9034 33978POPC H7S 5126 9.211 8.873 15.758 1.6868 0.2383 2.2181 33978POPC C28 5127 9.416 8.811 15.715 -0.1799 -0.3529 0.4093 33978POPC H8R 5128 9.396 8.708 15.679 2.2029 -0.0885 -2.0472 33978POPC H8S 5129 9.432 8.795 15.824 -1.3463 -0.2827 0.6020 33978POPC C29 5130 9.539 8.856 15.642 -0.0858 -0.6584 0.6107 33978POPC H91 5131 9.514 8.894 15.542 -0.0312 -0.0948 0.8101 33978POPC C210 5132 9.666 8.855 15.684 0.0770 0.5063 0.3056 33978POPC H101 5133 9.741 8.902 15.619 -1.9161 0.1358 -2.4158 33978POPC C211 5134 9.719 8.803 15.818 0.7329 -0.3604 -0.0689 33978POPC H11R 5135 9.798 8.726 15.798 1.3684 0.2510 0.0338 33978POPC H11S 5136 9.639 8.762 15.883 -0.2758 3.7511 1.5468 33978POPC C212 5137 9.774 8.927 15.890 0.2470 -0.3196 0.1247 33978POPC H12R 5138 9.699 9.008 15.901 -0.1346 -0.5010 -1.0317 33978POPC H12S 5139 9.861 8.962 15.831 -0.0078 -0.1646 -0.1585 33978POPC C213 5140 9.835 8.889 16.030 0.1666 0.2944 0.3103 33978POPC H13R 5141 9.906 8.968 16.061 -1.1526 2.9291 -2.8291 33978POPC H13S 5142 9.888 8.793 16.010 2.4486 1.3442 1.0868 33978POPC C214 5143 9.726 8.880 16.140 -1.2464 -0.0555 -0.4155 33978POPC H14R 5144 9.660 8.801 16.098 0.8295 -1.3596 -1.4101 33978POPC H14S 5145 9.669 8.975 16.142 -1.3924 -0.1112 -1.4485 33978POPC C215 5146 9.786 8.835 16.274 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-0.0006 33978POPC H4X 5163 9.737 9.898 15.626 1.5363 0.5822 -0.8455 33978POPC H4Y 5164 9.863 9.778 15.570 0.0141 -0.3889 -0.7048 33978POPC C35 5165 9.802 9.747 15.768 -0.2381 -0.8067 0.1345 33978POPC H5X 5166 9.876 9.664 15.777 0.3624 -0.6424 -2.4665 33978POPC H5Y 5167 9.711 9.725 15.828 -0.1412 -1.8501 -0.0860 33978POPC C36 5168 9.860 9.874 15.840 -0.4921 -0.3446 0.1648 33978POPC H6X 5169 9.775 9.940 15.865 -3.2531 -2.8171 -2.0293 33978POPC H6Y 5170 9.924 9.926 15.765 -0.4063 -1.5010 -0.5976 33978POPC C37 5171 9.934 9.824 15.967 -0.7338 0.4080 0.9741 33978POPC H7X 5172 10.008 9.744 15.943 -1.9852 -0.4951 -0.0085 33978POPC H7Y 5173 9.851 9.780 16.025 -0.3113 0.2176 1.4377 33978POPC C38 5174 10.006 9.931 16.046 -0.5548 -0.2227 -0.5172 33978POPC H8X 5175 9.933 10.001 16.092 -0.3738 -1.4929 1.8882 33978POPC H8Y 5176 10.074 9.991 15.982 1.3487 -0.6453 1.0212 33978POPC C39 5177 10.094 9.866 16.154 0.3721 -0.5661 -0.6633 33978POPC H9X 5178 10.181 9.828 16.095 0.0474 -2.0863 -0.1952 33978POPC H9Y 5179 10.031 9.781 16.185 0.0859 1.2340 4.6181 33978POPC C310 5180 10.136 9.958 16.276 0.7467 0.7005 0.4888 33978POPC H10X 5181 10.202 9.885 16.328 0.1448 -1.0124 -1.0086 33978POPC H10Y 5182 10.037 9.977 16.323 -1.6328 0.2854 -3.8465 33978POPC C311 5183 10.199 10.090 16.232 0.3195 0.1774 0.5055 33978POPC H11X 5184 10.121 10.164 16.203 2.2955 2.2037 0.0516 33978POPC H11Y 5185 10.254 10.056 16.141 0.3106 -1.9674 1.2428 33978POPC C312 5186 10.301 10.151 16.328 1.0997 -0.2816 0.4522 33978POPC H12X 5187 10.303 10.262 16.320 -0.6916 -0.1695 0.9804 33978POPC H12Y 5188 10.399 10.102 16.311 1.8424 0.8907 1.2448 33978POPC C313 5189 10.256 10.144 16.477 0.5496 -0.0237 -0.3661 33978POPC H13X 5190 10.148 10.120 16.486 0.6700 -0.2851 0.4418 33978POPC H13Y 5191 10.263 10.244 16.525 0.9405 -1.4891 2.9386 33978POPC C314 5192 10.340 10.043 16.553 -0.1614 -0.5027 -0.0140 33978POPC H14X 5193 10.447 10.068 16.535 -0.2916 -0.7805 -1.3134 33978POPC H14Y 5194 10.318 9.938 16.523 1.5949 -1.1400 0.8142 33978POPC C315 5195 10.302 10.054 16.702 0.0932 0.4967 0.1368 33978POPC H15X 5196 10.196 10.027 16.718 0.7723 -1.1979 2.5005 33978POPC H15Y 5197 10.323 10.154 16.745 0.8415 0.6700 -0.5999 33978POPC C316 5198 10.388 9.959 16.789 -0.5598 -0.0671 0.4145 33978POPC H16X 5199 10.387 9.858 16.742 1.3513 1.2299 -2.7127 33978POPC H16Y 5200 10.358 9.957 16.896 -1.6773 -0.7735 0.1035 33978POPC H16Z 5201 10.491 9.999 16.783 -0.0813 -0.9804 1.9368 33979POPC N 5202 6.884 0.210 15.462 0.3228 0.4623 -0.4100 33979POPC C12 5203 7.041 0.229 15.438 -0.3964 -0.1001 0.1524 33979POPC H12A 5204 7.055 0.258 15.335 -0.0990 1.8346 0.7131 33979POPC H12B 5205 7.101 0.141 15.458 1.8269 1.4811 0.7874 33979POPC C13 5206 6.803 0.320 15.406 -0.1369 -0.2783 0.6717 33979POPC H13A 5207 6.797 0.318 15.298 -0.7012 1.1195 0.6532 33979POPC H13B 5208 6.698 0.318 15.432 -0.2051 -1.5801 0.3567 33979POPC H13C 5209 6.842 0.412 15.449 -1.0557 -0.4612 1.9674 33979POPC C14 5210 6.842 0.080 15.404 0.5449 0.4869 -0.1734 33979POPC H14A 5211 6.898 -0.002 15.446 -0.7827 -0.1993 0.3466 33979POPC H14B 5212 6.739 0.048 15.418 0.8189 0.5238 2.3219 33979POPC H14C 5213 6.870 0.079 15.299 0.0736 -0.8922 -0.3128 33979POPC C15 5214 6.867 0.216 15.611 0.2420 0.2973 -0.5980 33979POPC H15A 5215 6.900 0.315 15.639 -0.0780 0.4077 -0.5978 33979POPC H15B 5216 6.931 0.149 15.666 -0.5011 0.0751 0.0295 33979POPC H15C 5217 6.762 0.214 15.640 0.0468 0.3563 -1.2884 33979POPC C11 5218 7.109 0.345 15.527 -0.6906 -0.8729 1.2826 33979POPC H11A 5219 7.219 0.329 15.535 -0.5176 -0.8868 -0.7024 33979POPC H11B 5220 7.075 0.327 15.631 0.6127 0.0939 1.9075 33979POPC P 5221 7.099 0.535 15.345 -0.4820 -0.1581 -0.0272 33979POPC O13 5222 6.992 0.625 15.292 -0.6174 -0.3594 -0.0286 33979POPC O14 5223 7.145 0.419 15.263 -0.5049 -0.3260 0.4229 33979POPC O12 5224 7.071 0.481 15.490 -0.0122 0.2735 -0.3570 33979POPC O11 5225 7.232 0.618 15.363 -0.0256 -0.2507 -0.2972 33979POPC C1 5226 7.250 0.720 15.459 0.4100 -0.0021 0.2372 33979POPC HA 5227 7.160 0.736 15.521 0.3295 -1.1345 0.4475 33979POPC HB 5228 7.271 0.816 15.408 0.8588 -0.2535 -0.0658 33979POPC C2 5229 7.379 0.689 15.553 0.4825 -0.1649 -0.0333 33979POPC HS 5230 7.467 0.693 15.486 1.4337 1.8517 1.2097 33979POPC O21 5231 7.352 0.573 15.626 0.0078 0.8195 -0.0924 33979POPC C21 5232 7.469 0.521 15.657 0.5140 0.1149 -0.4186 33979POPC O22 5233 7.577 0.555 15.615 -0.3519 -0.1182 0.0562 33979POPC C22 5234 7.440 0.417 15.767 -0.1348 0.2371 -0.0718 33979POPC H2R 5235 7.339 0.428 15.812 -0.2754 -0.5396 -0.1887 33979POPC H2S 5236 7.519 0.434 15.843 1.8961 -1.2834 -1.7207 33979POPC C3 5237 7.406 0.807 15.653 -0.0022 0.8743 -0.7187 33979POPC HX 5238 7.465 0.884 15.598 -0.1025 1.9862 0.6743 33979POPC HY 5239 7.476 0.776 15.733 -1.6511 0.1025 0.4868 33979POPC O31 5240 7.288 0.864 15.715 -0.0297 0.4607 -0.0275 33979POPC C31 5241 7.255 0.991 15.687 0.2312 -0.6660 0.1701 33979POPC O32 5242 7.317 1.060 15.610 -0.2666 0.0806 0.4718 33979POPC C32 5243 7.127 1.033 15.763 -0.8948 0.0595 0.4996 33979POPC H2X 5244 7.065 0.941 15.770 -0.4560 -0.3788 -1.0228 33979POPC H2Y 5245 7.073 1.108 15.700 1.4731 1.2852 -0.1706 33979POPC C23 5246 7.469 0.271 15.721 -0.5073 0.2290 -0.0505 33979POPC H3R 5247 7.573 0.255 15.687 -0.7942 0.4585 -1.0640 33979POPC H3S 5248 7.405 0.263 15.631 0.5743 0.3374 -0.8498 33979POPC C24 5249 7.430 0.155 15.814 0.0457 -0.1583 -0.0854 33979POPC H4R 5250 7.469 0.173 15.916 -0.9106 0.1633 0.2336 33979POPC H4S 5251 7.473 0.061 15.772 1.0517 0.3161 -0.1217 33979POPC C25 5252 7.275 0.146 15.834 0.2779 0.3045 -0.4134 33979POPC H5R 5253 7.233 0.148 15.731 2.7273 -0.1489 -1.4733 33979POPC H5S 5254 7.238 0.233 15.892 -0.8064 -1.0644 1.0463 33979POPC C26 5255 7.231 0.016 15.904 -0.0935 -0.6934 0.4832 33979POPC H6R 5256 7.275 0.007 16.006 0.6211 0.5814 0.3069 33979POPC H6S 5257 7.276 -0.058 15.834 2.6008 1.2713 -0.0411 33979POPC C27 5258 7.077 0.015 15.903 -0.7839 -0.0402 -0.4575 33979POPC H7R 5259 7.044 0.022 15.797 0.7632 1.7557 -0.8636 33979POPC H7S 5260 7.038 0.103 15.959 -1.7223 -1.9499 2.0941 33979POPC C28 5261 7.025 -0.100 15.973 -0.1842 1.0034 -0.0439 33979POPC H8R 5262 7.044 -0.082 16.081 0.3305 0.0278 0.0379 33979POPC H8S 5263 7.078 -0.193 15.943 -2.9908 -0.4000 -0.9661 33979POPC C29 5264 6.872 -0.113 15.953 -0.9306 -0.3995 -0.5026 33979POPC H91 5265 6.818 -0.023 15.922 2.5163 2.8699 2.0851 33979POPC C210 5266 6.807 -0.229 15.979 0.0318 -0.7681 0.2785 33979POPC H101 5267 6.699 -0.230 15.961 0.0947 -2.1858 -0.1978 33979POPC C211 5268 6.870 -0.357 16.026 -0.5467 -0.4364 -0.8741 33979POPC H11R 5269 6.930 -0.339 16.118 -0.2071 -1.3224 -0.9203 33979POPC H11S 5270 6.946 -0.403 15.961 1.6952 2.8020 -0.7982 33979POPC C212 5271 6.757 -0.452 16.081 -0.1326 -0.0148 0.1463 33979POPC H12R 5272 6.679 -0.409 16.147 -1.6734 -1.1291 -0.8949 33979POPC H12S 5273 6.804 -0.541 16.129 2.5087 0.6045 -1.0953 33979POPC C213 5274 6.686 -0.522 15.968 -0.7870 -0.4408 -0.4490 33979POPC H13R 5275 6.764 -0.565 15.901 1.2930 2.1600 0.1079 33979POPC H13S 5276 6.620 -0.456 15.909 -2.2928 -0.8201 0.7462 33979POPC C214 5277 6.601 -0.639 16.003 0.1419 -0.2008 -0.1120 33979POPC H14R 5278 6.665 -0.711 16.059 -1.0441 -0.3962 1.0539 33979POPC H14S 5279 6.573 -0.688 15.907 -1.6576 -1.7074 1.1042 33979POPC C215 5280 6.473 -0.612 16.094 0.0690 0.0550 0.1809 33979POPC H15R 5281 6.402 -0.565 16.022 0.9097 -0.2831 -0.8952 33979POPC H15S 5282 6.500 -0.531 16.166 -0.8602 0.1735 0.4069 33979POPC C216 5283 6.409 -0.741 16.143 -0.4515 0.6851 0.1348 33979POPC H16R 5284 6.407 -0.817 16.062 1.4581 0.8238 -0.0932 33979POPC H16S 5285 6.308 -0.718 16.182 0.2441 -1.0717 3.3771 33979POPC C217 5286 6.470 -0.799 16.272 -0.0082 -0.1415 -0.2124 33979POPC H17R 5287 6.473 -0.719 16.348 -0.3346 -0.2458 -0.0866 33979POPC H17S 5288 6.575 -0.830 16.251 -0.8125 -2.7505 -0.7696 33979POPC C218 5289 6.397 -0.922 16.325 0.7643 -0.5596 -0.7965 33979POPC H18R 5290 6.358 -0.987 16.243 0.5195 -1.5018 0.0487 33979POPC H18S 5291 6.309 -0.889 16.384 0.3273 -1.5921 -0.8556 33979POPC H18T 5292 6.457 -0.990 16.390 0.7773 0.7360 0.6001 33979POPC C33 5293 7.172 1.111 15.891 0.7046 -0.6844 0.1016 33979POPC H3X 5294 7.079 1.159 15.929 0.2716 -0.0376 -1.6383 33979POPC H3Y 5295 7.228 1.206 15.875 -0.9578 0.1433 -1.2189 33979POPC C34 5296 7.235 1.018 15.999 -0.8466 0.4451 0.3721 33979POPC H4X 5297 7.277 1.091 16.072 -0.9954 2.1164 -1.1386 33979POPC H4Y 5298 7.313 0.952 15.956 -2.2974 -0.3386 -1.2009 33979POPC C35 5299 7.129 0.927 16.066 -0.6329 -0.5595 0.7799 33979POPC H5X 5300 7.182 0.854 16.131 -0.3570 1.3184 2.7682 33979POPC H5Y 5301 7.091 0.878 15.974 1.4237 -0.2011 -0.3070 33979POPC C36 5302 7.035 0.986 16.162 -0.7078 0.3637 -0.1453 33979POPC H6X 5303 6.965 1.058 16.115 3.1858 3.5330 -1.6813 33979POPC H6Y 5304 7.087 1.057 16.229 -0.0917 0.2832 -0.5244 33979POPC C37 5305 6.948 0.890 16.239 0.2116 0.3222 0.2361 33979POPC H7X 5306 7.012 0.828 16.305 -1.3212 -0.7098 0.8109 33979POPC H7Y 5307 6.892 0.818 16.177 -0.7542 1.0009 0.2913 33979POPC C38 5308 6.848 0.976 16.320 -0.3514 0.2742 -0.4243 33979POPC H8X 5309 6.784 1.039 16.255 1.0378 1.4124 -0.7364 33979POPC H8Y 5310 6.905 1.049 16.381 0.7483 -0.3974 -0.6279 33979POPC C39 5311 6.759 0.887 16.416 0.1588 -0.0437 0.1619 33979POPC H9X 5312 6.726 0.801 16.355 0.2112 0.1313 -0.1144 33979POPC H9Y 5313 6.666 0.931 16.459 -1.2204 -2.0666 -0.6037 33979POPC C310 5314 6.830 0.849 16.546 -0.6912 0.1977 0.2343 33979POPC H10X 5315 6.932 0.806 16.536 -0.1560 1.2428 1.0041 33979POPC H10Y 5316 6.777 0.768 16.600 -0.2130 -0.6203 -0.5087 33979POPC C311 5317 6.848 0.966 16.645 -0.1409 -0.3299 0.0621 33979POPC H11X 5318 6.747 1.007 16.668 0.0617 0.7257 -0.8630 33979POPC H11Y 5319 6.912 1.040 16.592 -1.1578 -0.2623 -1.1082 33979POPC C312 5320 6.915 0.930 16.778 -0.4060 0.3508 -0.0168 33979POPC H12X 5321 7.023 0.908 16.762 -0.1357 -0.7546 2.7655 33979POPC H12Y 5322 6.874 0.846 16.838 1.0403 0.2368 0.8739 33979POPC C313 5323 6.909 1.047 16.882 0.0644 0.3331 0.0139 33979POPC H13X 5324 6.934 1.133 16.816 2.3580 1.5721 2.3259 33979POPC H13Y 5325 6.994 1.035 16.952 1.6078 0.5175 -1.7310 33979POPC C314 5326 6.771 1.064 16.952 0.1124 -0.1537 0.2147 33979POPC H14X 5327 6.733 0.966 16.988 -2.5031 -0.0538 -1.9693 33979POPC H14Y 5328 6.698 1.088 16.872 2.0475 -1.2377 -2.0119 33979POPC C315 5329 6.769 1.172 17.069 -0.0600 0.4475 0.6130 33979POPC H15X 5330 6.809 1.261 17.016 -0.1198 -1.3775 -2.7322 33979POPC H15Y 5331 6.840 1.145 17.149 1.5166 0.6457 -0.6747 33979POPC C316 5332 6.643 1.216 17.140 0.5570 0.3492 -0.3792 33979POPC H16X 5333 6.670 1.302 17.205 0.3157 0.3301 -0.2537 33979POPC H16Y 5334 6.601 1.131 17.198 0.6175 0.3406 -0.3483 33979POPC H16Z 5335 6.575 1.258 17.062 0.4217 -1.3888 -1.2456 33980POPC N 5336 11.055 8.268 15.035 -0.2141 0.0095 0.0184 33980POPC C12 5337 10.915 8.316 14.997 0.2230 0.1452 -0.4505 33980POPC H12A 5338 10.858 8.227 14.975 1.5006 -0.5016 -1.3017 33980POPC H12B 5339 10.916 8.374 14.905 -2.3200 -0.9272 -1.2255 33980POPC C13 5340 11.061 8.171 15.146 0.2460 -0.3398 0.0290 33980POPC H13A 5341 11.006 8.214 15.229 0.5606 3.5105 -1.5510 33980POPC H13B 5342 10.999 8.086 15.120 -0.5811 0.5065 -0.8942 33980POPC H13C 5343 11.160 8.146 15.180 -0.4135 0.2264 2.5731 33980POPC C14 5344 11.135 8.205 14.914 0.5394 1.0969 0.0872 33980POPC H14A 5345 11.147 8.283 14.840 -0.0790 0.2738 -0.9041 33980POPC H14B 5346 11.235 8.178 14.943 0.9838 -2.9178 -4.0378 33980POPC H14C 5347 11.082 8.122 14.870 -1.7318 1.9045 1.1112 33980POPC C15 5348 11.136 8.384 15.079 -0.7440 -0.3177 0.1379 33980POPC H15A 5349 11.126 8.471 15.016 1.3820 1.2375 1.7980 33980POPC H15B 5350 11.241 8.360 15.086 -0.6559 -0.5749 -1.5272 33980POPC H15C 5351 11.101 8.415 15.176 -2.1809 -3.1765 0.6547 33980POPC C11 5352 10.835 8.398 15.099 0.4585 0.7517 -0.0102 33980POPC H11A 5353 10.900 8.486 15.121 2.1703 -0.6169 0.6792 33980POPC H11B 5354 10.806 8.345 15.192 -0.3020 -0.1936 -0.7561 33980POPC P 5355 10.591 8.378 15.020 0.5663 0.1771 -0.2337 33980POPC O13 5356 10.611 8.234 15.016 0.3632 -0.2928 0.4389 33980POPC O14 5357 10.512 8.435 14.907 0.0115 0.1386 -0.1664 33980POPC O12 5358 10.730 8.443 15.021 0.8580 0.0152 -0.0014 33980POPC O11 5359 10.526 8.424 15.147 0.3102 0.5158 0.0680 33980POPC C1 5360 10.413 8.352 15.193 0.3613 -0.5370 -0.5046 33980POPC HA 5361 10.354 8.301 15.114 -1.9588 0.5940 0.4140 33980POPC HB 5362 10.331 8.419 15.227 0.0329 -1.2924 0.2381 33980POPC C2 5363 10.455 8.263 15.317 0.6227 -0.5279 0.0343 33980POPC HS 5364 10.363 8.209 15.346 1.1275 -0.8194 1.1266 33980POPC O21 5365 10.503 8.338 15.431 -0.6024 -0.6128 0.0383 33980POPC C21 5366 10.395 8.392 15.499 0.1052 0.1846 0.6767 33980POPC O22 5367 10.278 8.386 15.468 0.4520 0.0280 -0.9906 33980POPC C22 5368 10.435 8.466 15.625 0.3030 -0.1021 0.3154 33980POPC H2R 5369 10.395 8.568 15.610 1.2143 0.1685 -0.3465 33980POPC H2S 5370 10.543 8.488 15.639 -0.1094 1.0689 1.8393 33980POPC C3 5371 10.560 8.149 15.287 -0.2932 -0.1782 -0.0281 33980POPC HX 5372 10.654 8.194 15.249 -0.2218 1.1201 1.5595 33980POPC HY 5373 10.532 8.080 15.205 0.0534 1.7528 -1.8751 33980POPC O31 5374 10.590 8.068 15.407 0.0834 -0.0459 0.3345 33980POPC C31 5375 10.684 7.976 15.391 0.5680 0.9015 0.1394 33980POPC O32 5376 10.749 7.962 15.290 -0.9957 -0.8278 -0.2385 33980POPC C32 5377 10.690 7.883 15.512 -0.4962 -0.5153 -0.7387 33980POPC H2X 5378 10.756 7.799 15.482 -2.7448 -1.8403 -2.3348 33980POPC H2Y 5379 10.593 7.830 15.527 0.1917 -1.9764 -1.2830 33980POPC C23 5380 10.390 8.391 15.746 -0.1681 -0.1808 0.2536 33980POPC H3R 5381 10.284 8.367 15.721 0.0476 -2.3343 1.1107 33980POPC H3S 5382 10.383 8.459 15.834 -0.5753 0.1267 -0.0133 33980POPC C24 5383 10.464 8.262 15.786 0.3059 -0.4645 0.1200 33980POPC H4R 5384 10.568 8.270 15.825 -0.1255 0.4447 1.1364 33980POPC H4S 5385 10.480 8.200 15.695 0.3546 0.6648 -0.6527 33980POPC C25 5386 10.374 8.188 15.880 0.0372 -0.1037 -0.1030 33980POPC H5R 5387 10.381 8.082 15.846 1.7439 0.2168 -0.8828 33980POPC H5S 5388 10.270 8.219 15.858 0.2502 0.1054 -0.8124 33980POPC C26 5389 10.414 8.186 16.028 0.2413 -0.1649 0.5106 33980POPC H6R 5390 10.419 8.290 16.065 0.2212 -0.4233 1.2546 33980POPC H6S 5391 10.517 8.147 16.042 1.4038 2.0401 -1.2933 33980POPC C27 5392 10.316 8.098 16.118 0.4379 -0.0592 -0.0465 33980POPC H7R 5393 10.326 7.989 16.101 -2.4208 -0.1522 -1.9193 33980POPC H7S 5394 10.210 8.120 16.092 -0.0712 -0.5420 1.5370 33980POPC C28 5395 10.336 8.128 16.266 0.0647 0.9179 0.1058 33980POPC H8R 5396 10.259 8.062 16.312 2.1223 -0.8513 1.1670 33980POPC H8S 5397 10.311 8.231 16.301 1.2272 1.0958 0.4480 33980POPC C29 5398 10.472 8.079 16.317 -0.4395 0.1287 -0.0896 33980POPC H91 5399 10.480 7.969 16.310 -1.4121 0.0256 0.1954 33980POPC C210 5400 10.574 8.150 16.365 -0.5469 -0.2094 -0.4638 33980POPC H101 5401 10.665 8.102 16.405 -0.4871 -0.0499 -0.4093 33980POPC C211 5402 10.581 8.302 16.376 0.0695 -0.6312 0.4937 33980POPC H11R 5403 10.482 8.351 16.364 -0.6965 -2.1396 0.3856 33980POPC H11S 5404 10.638 8.360 16.301 -2.3089 1.8869 0.4436 33980POPC C212 5405 10.643 8.346 16.509 -0.0931 -0.0883 0.0708 33980POPC H12R 5406 10.640 8.457 16.504 0.5005 -0.0801 -0.0838 33980POPC H12S 5407 10.747 8.312 16.524 0.0724 1.5085 3.2884 33980POPC C213 5408 10.581 8.299 16.642 0.7624 -0.1791 -0.5233 33980POPC H13R 5409 10.609 8.192 16.644 1.5401 -0.0176 -1.6147 33980POPC H13S 5410 10.472 8.311 16.623 0.1610 -1.6394 1.6578 33980POPC C214 5411 10.626 8.365 16.767 -0.0141 -0.0591 -0.7567 33980POPC H14R 5412 10.734 8.341 16.780 -0.3559 -0.5438 1.6511 33980POPC H14S 5413 10.574 8.324 16.856 1.3025 -1.4440 -0.5862 33980POPC C215 5414 10.616 8.515 16.764 -0.2326 0.0558 -0.6160 33980POPC H15R 5415 10.507 8.527 16.745 -0.2854 -1.3890 -1.3349 33980POPC H15S 5416 10.675 8.568 16.687 -1.5120 3.6277 0.6528 33980POPC C216 5417 10.653 8.594 16.891 -0.1032 0.6450 -0.5607 33980POPC H16R 5418 10.604 8.547 16.979 0.4854 1.1772 0.0661 33980POPC H16S 5419 10.619 8.698 16.875 -0.6282 0.1536 -2.9937 33980POPC C217 5420 10.797 8.582 16.924 -0.0152 -0.4699 0.7996 33980POPC H17R 5421 10.864 8.607 16.838 -0.3114 0.1816 0.7495 33980POPC H17S 5422 10.825 8.476 16.941 -1.2705 -0.6298 1.9961 33980POPC C218 5423 10.842 8.665 17.039 -0.0241 -0.4127 0.2309 33980POPC H18R 5424 10.839 8.772 17.010 1.3388 -0.8675 -1.7969 33980POPC H18S 5425 10.941 8.633 17.077 -0.7717 -0.7644 1.9957 33980POPC H18T 5426 10.764 8.652 17.117 0.3086 -0.1749 0.6039 33980POPC C33 5427 10.734 7.960 15.635 0.1136 -0.7123 -0.4009 33980POPC H3X 5428 10.655 8.036 15.654 -1.0126 -1.9679 0.0380 33980POPC H3Y 5429 10.826 8.018 15.612 -0.6105 0.3766 -0.6178 33980POPC C34 5430 10.763 7.871 15.754 -0.4539 -0.2827 -0.1409 33980POPC H4X 5431 10.842 7.798 15.729 -2.6429 -1.3160 -5.0863 33980POPC H4Y 5432 10.669 7.812 15.762 -0.5660 -0.2826 -1.2715 33980POPC C35 5433 10.804 7.939 15.885 -0.2012 -0.6076 0.6287 33980POPC H5X 5434 10.776 8.046 15.897 0.8518 -0.2606 0.1395 33980POPC H5Y 5435 10.914 7.949 15.876 -0.3553 0.0257 -0.8794 33980POPC C36 5436 10.768 7.861 16.011 0.0169 -0.3085 0.1325 33980POPC H6X 5437 10.786 7.756 15.980 -1.0851 -0.0655 -1.4299 33980POPC H6Y 5438 10.657 7.859 16.021 -0.0478 -0.7569 -0.5771 33980POPC C37 5439 10.838 7.902 16.146 -0.4483 -0.7375 0.9573 33980POPC H7X 5440 10.809 8.002 16.183 0.1164 -0.6804 1.2669 33980POPC H7Y 5441 10.946 7.906 16.122 -0.8312 -1.0707 -0.9904 33980POPC C38 5442 10.795 7.807 16.255 -0.0434 -0.3403 -0.4223 33980POPC H8X 5443 10.828 7.707 16.218 0.8555 -0.8141 1.5266 33980POPC H8Y 5444 10.684 7.817 16.260 0.0852 0.9402 0.2876 33980POPC C39 5445 10.861 7.851 16.380 -0.1932 -0.4948 0.5335 33980POPC H9X 5446 10.846 7.960 16.366 -1.6116 -0.8677 -1.1247 33980POPC H9Y 5447 10.969 7.823 16.377 0.5647 2.1828 -1.0439 33980POPC C310 5448 10.801 7.796 16.509 -0.2759 -0.3975 0.8613 33980POPC H10X 5449 10.876 7.784 16.590 -0.1802 -2.2023 0.5447 33980POPC H10Y 5450 10.759 7.695 16.488 -1.9944 0.0468 1.9130 33980POPC C311 5451 10.692 7.886 16.570 -1.0067 0.3022 0.1740 33980POPC H11X 5452 10.601 7.878 16.506 -1.7740 -2.6304 1.4522 33980POPC H11Y 5453 10.722 7.992 16.580 -1.0100 0.1427 2.3331 33980POPC C312 5454 10.649 7.841 16.704 0.2063 -0.0639 0.2338 33980POPC H12X 5455 10.741 7.823 16.764 -0.4485 -0.6215 1.0897 33980POPC H12Y 5456 10.600 7.741 16.710 0.6130 -0.2182 1.3168 33980POPC C313 5457 10.573 7.947 16.782 0.6586 -0.2916 -0.0051 33980POPC H13X 5458 10.480 7.975 16.730 1.0961 0.7282 -0.2787 33980POPC H13Y 5459 10.631 8.042 16.793 -0.1649 0.5087 -2.1603 33980POPC C314 5460 10.540 7.901 16.924 -0.1105 -0.6345 0.3267 33980POPC H14X 5461 10.641 7.882 16.968 -0.0245 -0.5633 0.1583 33980POPC H14Y 5462 10.489 7.802 16.914 3.3765 -2.3710 -2.1859 33980POPC C315 5463 10.464 8.004 17.016 -0.0512 0.2397 0.9752 33980POPC H15X 5464 10.502 8.108 17.018 0.4528 0.0828 0.2559 33980POPC H15Y 5465 10.464 7.955 17.115 -0.3813 -1.1534 0.3132 33980POPC C316 5466 10.315 8.023 16.972 0.4287 0.3043 0.6780 33980POPC H16X 5467 10.305 8.040 16.863 -2.8706 0.5087 0.9023 33980POPC H16Y 5468 10.266 8.108 17.023 0.4715 1.6401 -1.3980 33980POPC H16Z 5469 10.255 7.933 16.996 2.2449 -1.6259 -1.5237 33981POPC N 5470 9.359 2.171 14.562 -0.0206 0.2577 -0.0588 33981POPC C12 5471 9.389 2.140 14.704 0.2008 -0.1712 0.3411 33981POPC H12A 5472 9.492 2.168 14.724 0.9447 -1.4529 -1.3710 33981POPC H12B 5473 9.382 2.034 14.721 -1.7403 0.3442 3.6225 33981POPC C13 5474 9.391 2.316 14.540 0.0820 -0.5934 0.3499 33981POPC H13A 5475 9.495 2.334 14.565 -0.1061 3.3382 -1.0981 33981POPC H13B 5476 9.370 2.350 14.440 0.5544 2.2971 1.1565 33981POPC H13C 5477 9.322 2.371 14.602 2.0361 -0.0567 2.1773 33981POPC C14 5478 9.452 2.086 14.485 0.5338 0.2360 -0.1711 33981POPC H14A 5479 9.556 2.103 14.506 0.8836 -2.0268 0.1401 33981POPC H14B 5480 9.430 1.981 14.496 -2.2399 0.5699 -1.5183 33981POPC H14C 5481 9.441 2.109 14.380 -0.1484 0.1383 -0.1298 33981POPC C15 5482 9.212 2.152 14.523 -0.0119 0.1433 -0.4488 33981POPC H15A 5483 9.187 2.049 14.505 -0.9079 0.7862 -3.6804 33981POPC H15B 5484 9.201 2.205 14.429 1.3919 2.4170 0.5800 33981POPC H15C 5485 9.151 2.195 14.600 0.0079 1.4255 -1.1135 33981POPC C11 5486 9.307 2.208 14.809 0.0495 0.0437 0.1244 33981POPC H11A 5487 9.345 2.160 14.902 2.4725 1.1480 -0.2218 33981POPC H11B 5488 9.197 2.191 14.808 0.2066 -1.0090 -0.0040 33981POPC P 5489 9.444 2.412 14.897 0.1428 -0.0348 0.0762 33981POPC O13 5490 9.447 2.560 14.888 0.1918 -0.0936 0.4044 33981POPC O14 5491 9.570 2.347 14.856 -0.3394 -0.4776 -0.2595 33981POPC O12 5492 9.327 2.350 14.811 0.1594 0.0924 -0.6429 33981POPC O11 5493 9.417 2.374 15.046 0.4143 0.2057 -0.2574 33981POPC C1 5494 9.298 2.426 15.107 1.0080 0.1605 -0.4242 33981POPC HA 5495 9.211 2.428 15.038 -0.2521 -0.2973 1.0921 33981POPC HB 5496 9.319 2.527 15.146 0.9597 -0.1438 0.3929 33981POPC C2 5497 9.265 2.345 15.236 0.2688 1.0284 -0.0247 33981POPC HS 5498 9.168 2.383 15.274 -0.4074 -1.1516 0.5744 33981POPC O21 5499 9.359 2.356 15.341 0.2640 0.5447 -0.3827 33981POPC C21 5500 9.364 2.467 15.403 -0.1622 0.3832 -0.4826 33981POPC O22 5501 9.305 2.568 15.380 0.2626 -0.5586 -0.4095 33981POPC C22 5502 9.458 2.452 15.526 -0.3191 -0.5007 0.8938 33981POPC H2R 5503 9.528 2.539 15.526 -0.2906 -0.3202 -3.2956 33981POPC H2S 5504 9.518 2.359 15.519 -0.0187 -0.1847 -1.6756 33981POPC C3 5505 9.253 2.195 15.198 -0.3704 0.7297 -0.1454 33981POPC HX 5506 9.353 2.171 15.156 -1.2359 -1.5394 -1.0964 33981POPC HY 5507 9.186 2.182 15.110 0.0459 0.2985 -0.4079 33981POPC O31 5508 9.223 2.117 15.316 0.2408 0.1977 -0.9956 33981POPC C31 5509 9.248 1.990 15.298 -0.2603 -0.0863 0.3537 33981POPC O32 5510 9.283 1.936 15.191 -0.8578 -0.6155 0.5445 33981POPC C32 5511 9.214 1.902 15.420 -0.2167 0.1249 -0.8065 33981POPC H2X 5512 9.309 1.852 15.447 0.2714 1.5351 0.2105 33981POPC H2Y 5513 9.131 1.830 15.403 -1.3873 1.5295 -1.2558 33981POPC C23 5514 9.370 2.432 15.653 -0.3245 -0.0467 0.3403 33981POPC H3R 5515 9.284 2.502 15.665 0.2505 0.6662 0.3612 33981POPC H3S 5516 9.443 2.457 15.733 -0.8218 -1.2480 1.1903 33981POPC C24 5517 9.323 2.288 15.668 -0.2867 1.0293 -0.8260 33981POPC H4R 5518 9.409 2.220 15.654 -0.9569 -0.1070 0.3596 33981POPC H4S 5519 9.257 2.258 15.583 1.7239 -0.4330 -1.9650 33981POPC C25 5520 9.255 2.256 15.806 -0.4423 0.0872 0.2825 33981POPC H5R 5521 9.306 2.301 15.894 -1.0428 2.2618 -0.4184 33981POPC H5S 5522 9.253 2.146 15.820 3.6471 0.1028 2.7581 33981POPC C26 5523 9.115 2.318 15.799 0.3028 -0.0041 -0.7612 33981POPC H6R 5524 9.055 2.260 15.726 -1.4402 0.6530 0.0988 33981POPC H6S 5525 9.116 2.422 15.760 0.5207 -0.2219 -1.3389 33981POPC C27 5526 9.033 2.300 15.933 -0.0392 -0.3060 -0.3194 33981POPC H7R 5527 9.003 2.194 15.936 0.6827 -0.5125 -0.2846 33981POPC H7S 5528 8.942 2.361 15.910 -0.2820 -1.8310 -4.0940 33981POPC C28 5529 9.115 2.355 16.050 -0.0583 0.2405 -0.8299 33981POPC H8R 5530 9.184 2.437 16.020 1.6997 -0.6200 0.6077 33981POPC H8S 5531 9.185 2.278 16.090 -0.2693 -0.6121 -2.0737 33981POPC C29 5532 9.015 2.411 16.156 -0.4516 0.1423 1.1065 33981POPC H91 5533 8.940 2.480 16.113 0.3585 0.2243 -0.2391 33981POPC C210 5534 9.017 2.380 16.285 -0.1947 0.1986 -0.0258 33981POPC H101 5535 8.951 2.428 16.358 -0.0768 0.3727 -0.0330 33981POPC C211 5536 9.121 2.305 16.358 -0.5091 -0.2359 -0.5453 33981POPC H11R 5537 9.218 2.357 16.352 -0.8454 0.3722 -0.7883 33981POPC H11S 5538 9.139 2.209 16.305 1.4896 0.4637 -1.2389 33981POPC C212 5539 9.085 2.274 16.498 -0.0925 -0.3958 -0.0016 33981POPC H12R 5540 8.985 2.226 16.497 -1.4373 2.2243 0.7529 33981POPC H12S 5541 9.084 2.363 16.564 0.7446 0.5397 -1.1995 33981POPC C213 5542 9.189 2.179 16.565 -0.1678 0.2730 0.2347 33981POPC H13R 5543 9.203 2.088 16.503 0.4929 -0.9372 2.0609 33981POPC H13S 5544 9.133 2.140 16.653 -0.6189 0.1557 -0.1058 33981POPC C214 5545 9.330 2.235 16.598 -0.0818 0.3571 -0.2762 33981POPC H14R 5546 9.332 2.314 16.676 -1.0555 -0.4544 0.5994 33981POPC H14S 5547 9.368 2.279 16.504 -0.5778 0.3537 -0.4806 33981POPC C215 5548 9.424 2.127 16.655 -0.0902 0.1257 0.0024 33981POPC H15R 5549 9.372 2.083 16.742 0.2240 -0.9324 -0.3228 33981POPC H15S 5550 9.518 2.174 16.690 0.1301 0.0825 -0.5230 33981POPC C216 5551 9.463 2.028 16.547 -1.0304 0.0595 -0.4039 33981POPC H16R 5552 9.492 2.079 16.452 -2.1144 1.0349 -0.2381 33981POPC H16S 5553 9.379 1.964 16.511 1.1800 -1.5407 -3.1154 33981POPC C217 5554 9.579 1.930 16.586 0.3237 0.0537 0.0214 33981POPC H17R 5555 9.526 1.870 16.663 0.7702 0.5851 0.7510 33981POPC H17S 5556 9.654 1.990 16.642 -0.8915 3.5921 -1.8730 33981POPC C218 5557 9.625 1.834 16.475 0.1214 0.0676 0.1862 33981POPC H18R 5558 9.547 1.832 16.397 0.7286 0.2954 -0.4375 33981POPC H18S 5559 9.647 1.733 16.516 -0.4619 -0.9090 -1.8103 33981POPC H18T 5560 9.714 1.889 16.436 2.5812 -1.5299 3.1074 33981POPC C33 5561 9.190 1.986 15.548 0.6248 0.0041 -0.2222 33981POPC H3X 5562 9.117 2.067 15.527 -0.7243 -0.3429 2.6206 33981POPC H3Y 5563 9.288 2.033 15.570 0.5931 -0.2747 0.5418 33981POPC C34 5564 9.140 1.907 15.666 -0.2255 0.6628 0.2813 33981POPC H4X 5565 9.038 1.866 15.651 0.4614 -1.1270 0.2007 33981POPC H4Y 5566 9.129 1.976 15.753 -1.2657 0.8350 0.0248 33981POPC C35 5567 9.228 1.796 15.704 -0.4727 0.2877 0.1839 33981POPC H5X 5568 9.232 1.720 15.623 -1.3863 -0.7690 1.0942 33981POPC H5Y 5569 9.184 1.745 15.792 1.3662 1.0570 1.6270 33981POPC C36 5570 9.380 1.846 15.713 -0.0695 -0.0303 0.3076 33981POPC H6X 5571 9.379 1.953 15.745 -0.3676 0.2236 -0.5188 33981POPC H6Y 5572 9.441 1.825 15.623 -1.9719 -1.5321 -0.7085 33981POPC C37 5573 9.462 1.783 15.837 0.6374 -0.0515 0.2470 33981POPC H7X 5574 9.571 1.799 15.820 0.3146 2.4315 0.1114 33981POPC H7Y 5575 9.445 1.674 15.843 -0.4394 0.1712 2.0005 33981POPC C38 5576 9.402 1.846 15.968 0.1279 0.1569 -0.0434 33981POPC H8X 5577 9.428 1.782 16.056 -0.3892 0.0462 0.0304 33981POPC H8Y 5578 9.291 1.852 15.967 0.0630 0.3260 2.2993 33981POPC C39 5579 9.474 1.974 16.006 0.3224 0.0597 -0.2493 33981POPC H9X 5580 9.473 2.045 15.920 -2.3199 1.5905 0.9050 33981POPC H9Y 5581 9.575 1.938 16.031 -0.3569 -1.1876 0.7975 33981POPC C310 5582 9.430 2.036 16.133 0.5308 0.2303 1.2731 33981POPC H10X 5583 9.445 1.958 16.210 2.8734 0.5805 1.2393 33981POPC H10Y 5584 9.321 2.059 16.134 0.0153 -1.8666 4.0443 33981POPC C311 5585 9.523 2.152 16.168 0.4088 0.4436 0.8575 33981POPC H11X 5586 9.625 2.109 16.184 0.7112 0.4510 -0.8820 33981POPC H11Y 5587 9.482 2.198 16.260 0.0983 0.3194 0.7809 33981POPC C312 5588 9.524 2.276 16.078 0.0368 -0.4999 0.1807 33981POPC H12X 5589 9.430 2.333 16.091 1.4594 1.3266 4.1907 33981POPC H12Y 5590 9.541 2.247 15.972 -2.1365 -0.6255 -0.1684 33981POPC C313 5591 9.644 2.359 16.126 -0.5784 -0.2374 0.3814 33981POPC H13X 5592 9.734 2.296 16.141 -0.7168 -1.2194 -2.3840 33981POPC H13Y 5593 9.619 2.408 16.223 -2.2254 0.1890 -0.2271 33981POPC C314 5594 9.688 2.468 16.026 0.2236 -0.7785 0.8057 33981POPC H14X 5595 9.601 2.534 16.004 -1.3948 -1.9736 3.1775 33981POPC H14Y 5596 9.728 2.416 15.936 2.2326 0.1371 1.1119 33981POPC C315 5597 9.804 2.547 16.088 -0.0891 -0.0766 0.3965 33981POPC H15X 5598 9.877 2.471 16.123 2.4705 0.9760 -2.2007 33981POPC H15Y 5599 9.776 2.606 16.178 -2.5687 0.5923 -0.7215 33981POPC C316 5600 9.866 2.631 15.980 0.2207 0.2370 -0.1186 33981POPC H16X 5601 9.916 2.567 15.904 0.9534 0.3896 0.2272 33981POPC H16Y 5602 9.946 2.698 16.017 2.3546 -1.1538 -2.0032 33981POPC H16Z 5603 9.790 2.693 15.926 0.5344 -0.8291 -1.8454 33982POPC N 5604 0.698 7.219 14.860 -0.4717 0.0305 -0.3718 33982POPC C12 5605 0.623 7.336 14.916 0.4901 -0.6214 -0.2527 33982POPC H12A 5606 0.694 7.418 14.922 2.1808 -1.9567 -0.9488 33982POPC H12B 5607 0.594 7.308 15.016 2.2974 0.2187 0.5633 33982POPC C13 5608 0.617 7.101 14.864 -0.1701 0.3077 0.7822 33982POPC H13A 5609 0.654 7.022 14.800 0.6164 1.3183 -0.0434 33982POPC H13B 5610 0.610 7.062 14.965 -1.9860 0.9602 0.9405 33982POPC H13C 5611 0.518 7.132 14.833 -0.0569 -0.3418 -0.2745 33982POPC C14 5612 0.743 7.247 14.719 -0.2956 -0.1076 -0.9876 33982POPC H14A 5613 0.793 7.342 14.706 1.3648 -0.7080 0.5918 33982POPC H14B 5614 0.809 7.169 14.684 0.6225 1.0810 -2.0038 33982POPC H14C 5615 0.658 7.235 14.653 0.4031 -0.3959 -1.8515 33982POPC C15 5616 0.827 7.191 14.933 -0.5802 0.5440 0.1520 33982POPC H15A 5617 0.889 7.115 14.889 -0.5232 0.7555 -0.1393 33982POPC H15B 5618 0.806 7.156 15.033 4.3252 0.8075 1.5349 33982POPC H15C 5619 0.895 7.274 14.949 -0.4284 0.8869 -1.9896 33982POPC C11 5620 0.498 7.391 14.847 0.3636 -1.0766 0.3457 33982POPC H11A 5621 0.513 7.423 14.742 -2.5509 0.1401 0.2023 33982POPC H11B 5622 0.472 7.483 14.904 -1.9283 -2.1110 1.0883 33982POPC P 5623 0.280 7.313 14.965 0.3683 0.1579 0.0077 33982POPC O13 5624 0.226 7.183 15.002 -0.0836 0.2683 0.2210 33982POPC O14 5625 0.185 7.424 14.918 0.2147 0.5865 -0.6180 33982POPC O12 5626 0.393 7.291 14.853 0.2627 0.4038 0.4172 33982POPC O11 5627 0.373 7.369 15.084 -0.1709 -0.1194 0.1848 33982POPC C1 5628 0.424 7.282 15.191 0.4124 0.3929 -0.0640 33982POPC HA 5629 0.527 7.311 15.222 0.5679 0.4427 -0.6117 33982POPC HB 5630 0.455 7.179 15.161 1.6033 -0.5276 3.7459 33982POPC C2 5631 0.312 7.265 15.301 -0.4948 0.3734 -0.0162 33982POPC HS 5632 0.223 7.210 15.263 -0.6753 -0.7316 1.8997 33982POPC O21 5633 0.268 7.397 15.337 0.1491 -0.0414 -0.2224 33982POPC C21 5634 0.141 7.409 15.381 0.1610 -0.9164 0.4982 33982POPC O22 5635 0.059 7.322 15.374 0.6390 -0.2200 -0.2221 33982POPC C22 5636 0.124 7.549 15.436 -0.2248 -0.4971 0.1427 33982POPC H2R 5637 0.140 7.617 15.350 3.3755 2.5543 2.8170 33982POPC H2S 5638 0.213 7.582 15.495 0.6555 0.6694 -1.7487 33982POPC C3 5639 0.365 7.180 15.421 0.2639 0.1210 -0.2215 33982POPC HX 5640 0.360 7.078 15.378 -3.3525 0.9797 -2.2290 33982POPC HY 5641 0.291 7.185 15.504 1.5924 0.7841 0.9661 33982POPC O31 5642 0.497 7.213 15.458 0.1252 -0.5090 -0.1932 33982POPC C31 5643 0.504 7.316 15.547 0.4440 -0.4176 0.1071 33982POPC O32 5644 0.410 7.389 15.585 -0.1919 0.2012 0.0679 33982POPC C32 5645 0.644 7.321 15.609 0.5378 0.4587 -0.2232 33982POPC H2X 5646 0.707 7.397 15.560 1.3569 0.8953 1.4248 33982POPC H2Y 5647 0.692 7.221 15.600 -1.2547 -0.7796 2.4374 33982POPC C23 5648 -0.006 7.557 15.509 -0.1051 0.3825 -0.0573 33982POPC H3R 5649 -0.009 7.470 15.577 -3.5669 1.1555 0.9386 33982POPC H3S 5650 -0.083 7.538 15.431 1.8939 0.0832 -2.0769 33982POPC C24 5651 -0.024 7.673 15.609 0.4204 -0.3185 0.8494 33982POPC H4R 5652 -0.122 7.665 15.661 -0.2612 -1.3838 -0.5273 33982POPC H4S 5653 -0.020 7.768 15.551 1.8980 -0.2150 1.0840 33982POPC C25 5654 0.086 7.673 15.719 -0.0045 -0.2167 0.2083 33982POPC H5R 5655 0.174 7.726 15.678 0.0892 -0.8082 -0.3742 33982POPC H5S 5656 0.102 7.564 15.735 0.8929 -0.0002 0.8549 33982POPC C26 5657 0.033 7.724 15.854 0.9374 0.2540 0.5966 33982POPC H6R 5658 -0.060 7.670 15.882 0.8344 0.4587 0.6560 33982POPC H6S 5659 0.026 7.835 15.848 1.1067 0.3383 1.6332 33982POPC C27 5660 0.131 7.697 15.979 0.5037 -0.1270 0.9077 33982POPC H7R 5661 0.230 7.742 15.960 0.9997 -0.8363 1.7455 33982POPC H7S 5662 0.141 7.587 15.972 -0.8974 -0.1669 -1.7128 33982POPC C28 5663 0.094 7.736 16.125 1.6016 0.4093 -0.4323 33982POPC H8R 5664 -0.009 7.697 16.139 0.7786 2.1248 -1.3356 33982POPC H8S 5665 0.080 7.846 16.131 -0.6775 0.1117 0.7598 33982POPC C29 5666 0.187 7.682 16.231 -0.1078 -0.3074 -0.0492 33982POPC H91 5667 0.293 7.707 16.220 0.2466 -1.4254 0.5982 33982POPC C210 5668 0.168 7.605 16.341 0.1974 0.3149 -0.1143 33982POPC H101 5669 0.257 7.578 16.400 0.0319 -0.1901 -0.0847 33982POPC C211 5670 0.037 7.539 16.377 0.4416 -0.5522 -0.1786 33982POPC H11R 5671 -0.042 7.584 16.313 1.0972 0.4645 -0.2995 33982POPC H11S 5672 0.004 7.566 16.480 -0.3122 2.6381 -1.1488 33982POPC C212 5673 0.030 7.387 16.368 -0.8077 0.2092 -0.2053 33982POPC H12R 5674 -0.042 7.337 16.436 -0.5746 -1.0066 -0.8358 33982POPC H12S 5675 0.130 7.346 16.391 -0.5225 1.6560 1.3359 33982POPC C213 5676 -0.006 7.333 16.221 -0.3486 -0.8266 -0.4748 33982POPC H13R 5677 0.017 7.411 16.144 0.5048 -0.1675 0.4211 33982POPC H13S 5678 -0.117 7.334 16.216 -0.3863 0.1836 0.1933 33982POPC C214 5679 0.044 7.189 16.192 -0.3020 -0.1955 0.1702 33982POPC H14R 5680 -0.020 7.133 16.262 -1.8246 1.6358 0.3356 33982POPC H14S 5681 0.152 7.180 16.214 -0.1278 -1.2426 -0.9778 33982POPC C215 5682 0.010 7.144 16.051 -0.1930 0.1351 -0.7139 33982POPC H15R 5683 -0.094 7.158 16.014 -1.6441 1.4686 3.3364 33982POPC H15S 5684 0.022 7.034 16.037 -0.0207 0.4334 -3.6381 33982POPC C216 5685 0.090 7.221 15.946 0.5374 -0.2259 -0.8070 33982POPC H16R 5686 0.192 7.181 15.961 -1.1354 -4.0025 2.2212 33982POPC H16S 5687 0.088 7.330 15.969 2.2264 -0.0670 -1.3014 33982POPC C217 5688 0.059 7.188 15.800 -0.0566 0.0080 -0.4775 33982POPC H17R 5689 0.145 7.232 15.744 1.9895 -1.8325 1.0291 33982POPC H17S 5690 -0.042 7.229 15.778 0.3510 1.4826 0.3127 33982POPC C218 5691 0.063 7.039 15.755 -0.0336 -0.0229 -0.0246 33982POPC H18R 5692 -0.017 7.022 15.680 -0.4693 1.4465 0.0618 33982POPC H18S 5693 0.029 6.978 15.842 -2.4237 1.4191 0.1566 33982POPC H18T 5694 0.160 6.995 15.725 0.6599 0.0319 1.9726 33982POPC C33 5695 0.644 7.362 15.762 0.6822 -0.0076 0.3712 33982POPC H3X 5696 0.602 7.464 15.772 -0.7670 -0.5488 0.0919 33982POPC H3Y 5697 0.751 7.358 15.792 0.3150 -1.0021 1.6615 33982POPC C34 5698 0.553 7.287 15.858 -0.2407 0.7235 0.7687 33982POPC H4X 5699 0.595 7.184 15.857 -0.4081 0.6333 -1.0409 33982POPC H4Y 5700 0.449 7.274 15.821 0.1920 -0.1772 -0.2018 33982POPC C35 5701 0.575 7.343 16.002 0.1775 0.3376 0.1854 33982POPC H5X 5702 0.525 7.442 16.007 1.7892 1.4997 -3.3649 33982POPC H5Y 5703 0.683 7.359 16.021 0.9376 -0.0338 -3.1711 33982POPC C36 5704 0.512 7.244 16.098 0.1775 -0.4077 -0.1110 33982POPC H6X 5705 0.584 7.163 16.122 0.0505 -0.3513 0.4578 33982POPC H6Y 5706 0.422 7.199 16.051 -0.5223 1.2012 -0.3830 33982POPC C37 5707 0.475 7.316 16.226 0.2208 -0.0946 0.7988 33982POPC H7X 5708 0.397 7.394 16.212 2.0323 1.5969 -0.5665 33982POPC H7Y 5709 0.560 7.378 16.261 1.0559 0.2944 -1.6936 33982POPC C38 5710 0.433 7.224 16.347 -0.0113 0.5590 -0.3234 33982POPC H8X 5711 0.338 7.171 16.321 -0.3109 1.0481 -0.2301 33982POPC H8Y 5712 0.423 7.290 16.435 -1.7932 0.2285 -0.2445 33982POPC C39 5713 0.546 7.124 16.370 -0.2155 -0.2156 0.4569 33982POPC H9X 5714 0.647 7.171 16.366 0.2185 -1.1414 0.1038 33982POPC H9Y 5715 0.546 7.048 16.288 0.7278 1.2829 -0.9897 33982POPC C310 5716 0.552 7.038 16.506 -0.0054 -0.7513 0.9232 33982POPC H10X 5717 0.447 7.000 16.506 -1.5831 3.1277 0.1677 33982POPC H10Y 5718 0.571 7.104 16.593 1.8690 0.4390 -0.3366 33982POPC C311 5719 0.671 6.935 16.524 -0.3415 0.2436 -0.2000 33982POPC H11X 5720 0.770 6.982 16.505 0.0171 0.2832 1.5860 33982POPC H11Y 5721 0.649 6.857 16.448 -2.0300 1.1370 -0.6898 33982POPC C312 5722 0.675 6.869 16.661 -0.3395 0.4903 0.0348 33982POPC H12X 5723 0.581 6.809 16.663 0.0500 -0.1273 0.9936 33982POPC H12Y 5724 0.660 6.943 16.743 -0.0591 -0.5998 1.1077 33982POPC C313 5725 0.801 6.782 16.683 0.5992 0.1336 -0.1260 33982POPC H13X 5726 0.884 6.855 16.675 -0.3203 1.2995 0.5388 33982POPC H13Y 5727 0.805 6.707 16.601 -1.5431 0.0749 -0.2337 33982POPC C314 5728 0.804 6.726 16.826 -0.0467 0.1073 0.1036 33982POPC H14X 5729 0.701 6.696 16.855 0.0153 0.3725 0.6103 33982POPC H14Y 5730 0.837 6.805 16.897 0.2558 0.1798 -0.1130 33982POPC C315 5731 0.909 6.618 16.843 -1.2225 -0.6269 -0.0986 33982POPC H15X 5732 0.922 6.614 16.953 1.7129 3.7074 -0.0240 33982POPC H15Y 5733 1.006 6.655 16.802 -1.0989 2.0881 2.2938 33982POPC C316 5734 0.867 6.486 16.782 0.4804 0.3629 -0.6370 33982POPC H16X 5735 0.872 6.399 16.851 2.9454 2.1263 1.6245 33982POPC H16Y 5736 0.933 6.469 16.694 0.3208 0.4046 -0.7651 33982POPC H16Z 5737 0.761 6.506 16.754 0.9378 1.4200 -1.6701 33983POPC N 5738 0.305 4.083 14.393 -0.7993 0.4264 0.7445 33983POPC C12 5739 0.376 4.085 14.524 -0.4018 -0.3535 -0.9015 33983POPC H12A 5740 0.483 4.078 14.517 -0.1112 2.7626 -0.8874 33983POPC H12B 5741 0.333 4.005 14.583 -0.1137 -0.1401 -0.3981 33983POPC C13 5742 0.365 3.973 14.304 0.2668 0.2803 -0.6158 33983POPC H13A 5743 0.325 3.982 14.204 -1.5057 1.4873 0.1417 33983POPC H13B 5744 0.473 3.977 14.310 0.2325 -0.3952 1.5016 33983POPC H13C 5745 0.343 3.873 14.340 0.4486 0.6160 0.4893 33983POPC C14 5746 0.156 4.056 14.410 -0.4718 -0.4188 0.1788 33983POPC H14A 5747 0.144 3.955 14.446 -0.5364 0.1517 1.8618 33983POPC H14B 5748 0.120 4.129 14.481 -1.4265 0.3019 -1.0204 33983POPC H14C 5749 0.110 4.071 14.314 0.7700 1.6691 -0.1549 33983POPC C15 5750 0.328 4.206 14.319 -0.8743 0.8296 -0.8742 33983POPC H15A 5751 0.278 4.205 14.223 -1.4206 0.0985 -0.5998 33983POPC H15B 5752 0.436 4.209 14.317 -0.6840 -0.2588 2.1084 33983POPC H15C 5753 0.294 4.295 14.369 -0.0583 1.4008 -1.3089 33983POPC C11 5754 0.368 4.209 14.624 0.2180 -0.1453 0.8733 33983POPC H11A 5755 0.401 4.296 14.562 -0.8201 -0.0918 0.3809 33983POPC H11B 5756 0.432 4.198 14.714 0.8074 0.4362 0.5347 33983POPC P 5757 0.161 4.137 14.778 0.0532 0.1272 0.0507 33983POPC O13 5758 0.184 3.994 14.748 0.2188 -0.3000 0.3707 33983POPC O14 5759 0.020 4.180 14.781 -1.0832 -0.7872 -0.3007 33983POPC O12 5760 0.229 4.225 14.666 0.0316 -0.3214 -0.4957 33983POPC O11 5761 0.234 4.167 14.909 -0.0241 -0.1677 0.0975 33983POPC C1 5762 0.295 4.289 14.933 -0.5908 -0.0305 -0.0716 33983POPC HA 5763 0.276 4.370 14.859 -0.2078 1.6589 1.6024 33983POPC HB 5764 0.404 4.273 14.948 -0.0962 1.7269 -1.3948 33983POPC C2 5765 0.256 4.341 15.072 -0.1648 -0.5084 -0.0606 33983POPC HS 5766 0.299 4.443 15.083 0.2643 -0.8834 2.4002 33983POPC O21 5767 0.315 4.249 15.168 0.3553 0.2122 0.0066 33983POPC C21 5768 0.337 4.296 15.283 -0.7215 -0.0766 -0.7625 33983POPC O22 5769 0.314 4.409 15.323 -0.2273 0.0721 0.3587 33983POPC C22 5770 0.415 4.186 15.367 -0.1388 -0.1570 0.2780 33983POPC H2R 5771 0.505 4.164 15.305 0.4151 2.0124 0.2171 33983POPC H2S 5772 0.348 4.100 15.383 -0.6986 0.3982 0.9781 33983POPC C3 5773 0.103 4.352 15.085 0.7988 -0.1216 0.8024 33983POPC HX 5774 0.073 4.255 15.041 0.8297 0.3862 -0.3904 33983POPC HY 5775 0.074 4.436 15.018 0.1460 -0.4378 0.6752 33983POPC O31 5776 0.063 4.368 15.222 -0.5151 0.1314 0.4355 33983POPC C31 5777 0.044 4.493 15.259 -0.2944 -0.7914 0.4055 33983POPC O32 5778 0.047 4.590 15.182 -0.3881 0.3259 -0.0498 33983POPC C32 5779 0.010 4.507 15.404 -0.4603 -0.1846 -0.3497 33983POPC H2X 5780 0.091 4.465 15.468 -2.0480 -0.6927 1.4180 33983POPC H2Y 5781 -0.087 4.457 15.423 -0.3020 -0.6009 -0.6375 33983POPC 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5831 0.073 4.723 15.412 -0.9700 1.1336 0.0018 33983POPC C34 5832 -0.026 4.668 15.594 0.2358 0.2048 0.6402 33983POPC H4X 5833 0.074 4.645 15.637 -0.0546 -0.4804 0.9702 33983POPC H4Y 5834 -0.100 4.593 15.629 -1.9214 0.8201 -2.2334 33983POPC C35 5835 -0.081 4.805 15.640 -0.0897 -0.6429 0.4934 33983POPC H5X 5836 -0.128 4.781 15.738 2.1897 -0.9152 1.5891 33983POPC H5Y 5837 -0.172 4.824 15.579 0.1684 -2.2947 -0.4439 33983POPC C36 5838 0.022 4.915 15.666 -0.0425 0.0781 0.0847 33983POPC H6X 5839 -0.018 5.019 15.668 0.8956 0.4446 1.2151 33983POPC H6Y 5840 0.102 4.909 15.589 1.6997 0.4524 1.7633 33983POPC C37 5841 0.106 4.890 15.797 0.3193 0.1256 0.1138 33983POPC H7X 5842 0.124 4.780 15.800 2.0434 0.4035 1.4480 33983POPC H7Y 5843 0.048 4.914 15.889 1.7991 1.0495 0.8409 33983POPC C38 5844 0.249 4.957 15.795 0.4158 -0.0351 0.2620 33983POPC H8X 5845 0.242 5.067 15.788 2.3381 0.2105 1.6567 33983POPC H8Y 5846 0.313 4.927 15.709 -2.7994 -0.4346 -2.1998 33983POPC C39 5847 0.333 4.907 15.913 -0.3117 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33983POPC H14Y 5864 0.767 4.570 16.081 -2.7621 1.0184 -1.4614 33983POPC C315 5865 0.854 4.640 16.273 0.2039 0.2748 -0.4884 33983POPC H15X 5866 0.855 4.739 16.323 1.9672 0.3088 -0.5007 33983POPC H15Y 5867 0.956 4.627 16.230 0.5314 0.3590 0.2590 33983POPC C316 5868 0.825 4.519 16.361 0.1060 0.0800 0.2266 33983POPC H16X 5869 0.884 4.526 16.455 0.0139 0.4056 0.2609 33983POPC H16Y 5870 0.844 4.421 16.311 0.4665 -0.5401 1.5307 33983POPC H16Z 5871 0.723 4.519 16.405 0.3279 2.3484 0.8732 33984POPC N 5872 4.419 0.435 14.986 -1.2217 -0.2091 -0.1357 33984POPC C12 5873 4.407 0.316 15.081 0.1062 0.1882 0.4612 33984POPC H12A 5874 4.471 0.347 15.163 2.6393 1.0708 -1.7194 33984POPC H12B 5875 4.465 0.231 15.048 1.1455 1.3425 -0.7922 33984POPC C13 5876 4.358 0.396 14.859 0.5900 0.8169 0.3805 33984POPC H13A 5877 4.340 0.483 14.798 1.4563 0.1430 -0.8854 33984POPC H13B 5878 4.418 0.323 14.806 -0.8524 0.4354 -0.7933 33984POPC H13C 5879 4.266 0.346 14.884 0.1898 0.6418 -1.3817 33984POPC C14 5880 4.345 0.550 15.037 0.5363 0.0639 -0.6043 33984POPC H14A 5881 4.242 0.524 15.054 0.4745 0.7851 0.1937 33984POPC H14B 5882 4.369 0.589 15.135 -0.2416 0.1579 -0.4426 33984POPC H14C 5883 4.348 0.630 14.965 -1.5673 0.7997 0.0477 33984POPC C15 5884 4.560 0.477 14.977 0.5394 -0.2375 0.0224 33984POPC H15A 5885 4.575 0.577 14.941 0.5307 -0.2037 0.1116 33984POPC H15B 5886 4.621 0.412 14.917 0.5072 0.6081 -0.9555 33984POPC H15C 5887 4.601 0.470 15.077 -2.1135 1.3152 1.3344 33984POPC C11 5888 4.271 0.270 15.123 0.2039 -0.1260 -0.0508 33984POPC H11A 5889 4.218 0.347 15.183 1.7338 0.6042 0.4230 33984POPC H11B 5890 4.289 0.183 15.189 -0.7753 -2.6446 -2.8603 33984POPC P 5891 4.205 0.057 14.991 -0.0111 -0.1078 0.2091 33984POPC O13 5892 4.351 0.027 14.985 0.4130 -0.0240 0.0265 33984POPC O14 5893 4.120 0.022 14.879 0.0278 -0.1716 -0.1139 33984POPC O12 5894 4.190 0.216 15.017 -0.3644 -0.1253 0.0110 33984POPC O11 5895 4.146 -0.008 15.118 0.1560 -0.4198 -0.1659 33984POPC C1 5896 4.010 -0.006 15.156 0.2735 -0.1324 0.4093 33984POPC HA 5897 3.960 -0.076 15.084 1.6992 -2.7915 1.8488 33984POPC HB 5898 3.965 0.095 15.155 -1.9391 -0.8748 4.4622 33984POPC C2 5899 3.997 -0.067 15.297 -0.2009 0.1108 -0.1105 33984POPC HS 5900 3.899 -0.028 15.334 -1.1994 0.9213 -3.2814 33984POPC O21 5901 4.117 -0.037 15.378 0.2245 0.4186 0.0435 33984POPC C21 5902 4.117 0.089 15.412 -0.2272 -0.6801 0.7116 33984POPC O22 5903 4.031 0.172 15.390 -0.1230 -0.1120 -0.6201 33984POPC C22 5904 4.259 0.121 15.467 0.6577 0.1304 -0.4737 33984POPC H2R 5905 4.337 0.084 15.398 1.7886 1.7150 -0.1020 33984POPC H2S 5906 4.273 0.061 15.560 -2.2601 0.6421 0.4002 33984POPC C3 5907 3.978 -0.224 15.296 -0.2079 -0.1570 -0.1144 33984POPC HX 5908 4.063 -0.272 15.242 0.9861 0.5829 1.0345 33984POPC HY 5909 3.888 -0.241 15.234 1.4576 0.5663 -2.9267 33984POPC O31 5910 3.963 -0.278 15.431 -0.7100 -0.0810 0.0707 33984POPC C31 5911 4.085 -0.333 15.481 -0.0646 0.2663 0.7296 33984POPC O32 5912 4.189 -0.334 15.414 -0.3313 0.5010 -0.1601 33984POPC C32 5913 4.054 -0.361 15.635 0.6666 0.0801 -0.5174 33984POPC H2X 5914 4.085 -0.465 15.659 -0.4716 0.0348 0.9223 33984POPC H2Y 5915 3.943 -0.352 15.644 0.5945 1.1812 -2.0994 33984POPC C23 5916 4.290 0.276 15.499 -0.2921 -0.2421 -0.2255 33984POPC H3R 5917 4.236 0.350 15.436 1.5206 2.7000 1.4038 33984POPC H3S 5918 4.398 0.296 15.485 -0.7389 1.4323 -1.5277 33984POPC C24 5919 4.261 0.319 15.646 0.1324 0.3372 0.5187 33984POPC H4R 5920 4.157 0.292 15.674 -0.3151 1.4673 0.0195 33984POPC H4S 5921 4.255 0.430 15.651 0.7310 0.3300 2.0022 33984POPC C25 5922 4.371 0.266 15.736 0.2344 0.1862 0.2124 33984POPC H5R 5923 4.465 0.308 15.694 -1.0201 0.4342 -2.5986 33984POPC H5S 5924 4.370 0.155 15.726 -1.5375 -0.1949 3.3450 33984POPC C26 5925 4.361 0.287 15.886 0.8887 0.0516 0.6688 33984POPC H6R 5926 4.460 0.272 15.935 1.0084 -0.7469 0.1805 33984POPC H6S 5927 4.283 0.226 15.935 -1.5603 3.0140 0.8082 33984POPC C27 5928 4.319 0.431 15.921 -0.6156 1.1011 0.6293 33984POPC H7R 5929 4.221 0.441 15.871 -0.5449 -1.0300 -0.0366 33984POPC H7S 5930 4.396 0.488 15.865 0.3250 -1.0605 -0.3967 33984POPC C28 5931 4.310 0.472 16.068 -0.1426 0.2602 0.5159 33984POPC H8R 5932 4.411 0.464 16.113 -0.3047 0.8727 1.0135 33984POPC H8S 5933 4.248 0.403 16.129 0.8289 0.0546 1.3057 33984POPC C29 5934 4.251 0.607 16.072 -0.0280 0.1191 -0.8805 33984POPC H91 5935 4.143 0.615 16.052 -0.5257 0.0771 1.4843 33984POPC C210 5936 4.315 0.727 16.093 0.2294 -0.3392 0.1421 33984POPC H101 5937 4.255 0.819 16.094 0.9326 0.1672 -1.3797 33984POPC C211 5938 4.466 0.743 16.105 -0.6572 0.4376 -0.2907 33984POPC H11R 5939 4.494 0.835 16.050 1.2552 -0.6972 -1.2990 33984POPC H11S 5940 4.530 0.662 16.064 1.2083 1.7171 -0.0003 33984POPC C212 5941 4.512 0.764 16.248 -0.8160 -0.6068 -0.5417 33984POPC H12R 5942 4.621 0.784 16.254 -0.9435 -0.0375 0.1144 33984POPC H12S 5943 4.492 0.681 16.318 0.1234 -1.2147 -0.9808 33984POPC C213 5944 4.454 0.900 16.300 0.5349 0.5871 0.4950 33984POPC H13R 5945 4.351 0.882 16.338 0.0944 0.5268 -0.7069 33984POPC H13S 5946 4.449 0.975 16.219 -1.1422 -0.4371 -0.3926 33984POPC C214 5947 4.542 0.972 16.408 -0.1735 0.3126 0.5347 33984POPC H14R 5948 4.642 0.976 16.360 -1.9730 -2.6767 -4.0770 33984POPC H14S 5949 4.539 0.910 16.500 1.4918 0.5585 0.7768 33984POPC C215 5950 4.495 1.114 16.440 -0.1375 -0.2424 -0.0839 33984POPC H15R 5951 4.393 1.118 16.484 0.4608 -0.7189 1.4081 33984POPC H15S 5952 4.483 1.166 16.342 0.4089 -0.7383 -0.4211 33984POPC C216 5953 4.590 1.190 16.536 -0.0881 0.3339 -0.1013 33984POPC H16R 5954 4.614 1.116 16.615 -2.1962 -2.0423 -1.5402 33984POPC H16S 5955 4.544 1.285 16.571 1.2740 1.2995 -0.8255 33984POPC C217 5956 4.723 1.231 16.474 -0.1290 -0.4202 0.6557 33984POPC H17R 5957 4.793 1.145 16.462 1.4569 0.6996 1.4038 33984POPC H17S 5958 4.771 1.305 16.543 0.3526 -0.5825 0.5010 33984POPC C218 5959 4.703 1.303 16.328 -1.0771 -0.0235 -0.3555 33984POPC H18R 5960 4.650 1.236 16.257 0.2694 0.9192 -2.3386 33984POPC H18S 5961 4.807 1.318 16.292 -0.3667 1.2835 1.9950 33984POPC H18T 5962 4.637 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33985POPC H6Y 6108 8.851 10.425 15.999 2.6032 2.5948 0.8810 33985POPC C37 6109 9.048 10.372 16.068 -0.2239 -0.5766 0.1528 33985POPC H7X 6110 9.076 10.479 16.077 -0.9936 -0.4278 1.1026 33985POPC H7Y 6111 9.132 10.310 16.034 -1.0109 -2.6052 1.7082 33985POPC C38 6112 9.007 10.325 16.210 0.7022 0.2935 0.8163 33985POPC H8X 6113 8.999 10.215 16.223 -0.9396 0.5764 2.7437 33985POPC H8Y 6114 8.908 10.369 16.233 0.4239 0.4949 -0.6823 33985POPC C39 6115 9.106 10.368 16.316 -0.6730 0.2814 -0.0162 33985POPC H9X 6116 9.130 10.476 16.312 0.2387 0.1555 1.4909 33985POPC H9Y 6117 9.205 10.320 16.296 -0.6391 0.8212 -1.2443 33985POPC C310 6118 9.068 10.328 16.456 0.1951 -0.1792 -0.1173 33985POPC H10X 6119 8.958 10.340 16.466 0.2049 -0.2616 0.0789 33985POPC H10Y 6120 9.126 10.389 16.528 -1.3942 0.8226 0.3653 33985POPC C311 6121 9.094 10.182 16.479 0.8785 -0.1713 0.2645 33985POPC H11X 6122 9.168 10.141 16.407 0.8123 0.0427 0.0705 33985POPC H11Y 6123 9.003 10.131 16.441 1.6683 0.6314 -3.0949 33985POPC C312 6124 9.119 10.141 16.623 0.4851 0.4327 -0.1428 33985POPC H12X 6125 9.081 10.038 16.639 1.1104 0.1342 -0.5570 33985POPC H12Y 6126 9.080 10.214 16.698 0.5693 -0.9064 1.2434 33985POPC C313 6127 9.271 10.136 16.665 0.3174 0.1576 0.4877 33985POPC H13X 6128 9.310 10.237 16.639 -1.5459 0.7247 -0.3204 33985POPC H13Y 6129 9.332 10.063 16.607 0.4186 -0.7255 1.6811 33985POPC C314 6130 9.292 10.120 16.815 -0.3791 0.0134 0.5946 33985POPC H14X 6131 9.263 10.018 16.847 3.1348 -1.0534 0.7542 33985POPC H14Y 6132 9.254 10.210 16.869 3.1392 0.3786 2.7328 33985POPC C315 6133 9.442 10.129 16.839 -0.0724 0.6259 0.4992 33985POPC H15X 6134 9.469 10.237 16.842 -0.2739 0.6812 0.3253 33985POPC H15Y 6135 9.492 10.077 16.754 0.5645 0.5762 0.8972 33985POPC C316 6136 9.495 10.057 16.965 -0.3438 0.2298 -0.2845 33985POPC H16X 6137 9.458 10.096 17.063 -0.4942 1.8529 -0.9452 33985POPC H16Y 6138 9.606 10.067 16.969 -0.0093 -1.3403 -3.0991 33985POPC H16Z 6139 9.458 9.953 16.958 -0.3601 0.2015 0.1824 33986POPC N 6140 2.313 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14.640 0.4937 -0.2682 -0.4414 33986POPC H11A 6157 2.438 10.766 14.734 0.8618 2.3326 -0.9716 33986POPC H11B 6158 2.330 10.846 14.610 -0.0898 -0.3377 0.3013 33986POPC P 6159 2.609 10.743 14.519 -0.0098 0.7601 0.1151 33986POPC O13 6160 2.615 10.883 14.483 0.2555 0.4447 0.3701 33986POPC O14 6161 2.698 10.647 14.453 -0.4131 -0.1733 -0.7905 33986POPC O12 6162 2.459 10.701 14.522 -0.2874 -0.3893 0.1572 33986POPC O11 6163 2.653 10.746 14.672 0.0754 0.0252 0.0706 33986POPC C1 6164 2.782 10.771 14.725 -0.0225 0.4390 -0.2544 33986POPC HA 6165 2.831 10.858 14.677 2.5544 -1.6835 -1.7009 33986POPC HB 6166 2.840 10.678 14.706 -2.9761 -1.6989 0.3470 33986POPC C2 6167 2.769 10.797 14.881 -0.7920 0.5033 0.0159 33986POPC HS 6168 2.747 10.697 14.922 0.0702 1.1487 2.1750 33986POPC O21 6169 2.667 10.895 14.911 0.4341 0.2091 0.0097 33986POPC C21 6170 2.578 10.851 14.994 -0.1542 -0.1747 -0.4684 33986POPC O22 6171 2.570 10.739 15.041 0.8547 -0.0051 0.2167 33986POPC C22 6172 2.475 10.961 15.004 -0.0262 0.1606 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15.316 -1.5271 1.7494 2.2533 33987POPC O21 6303 2.035 2.160 15.412 -0.1029 -0.6361 0.2334 33987POPC C21 6304 2.145 2.094 15.429 0.7397 0.6116 -0.4252 33987POPC O22 6305 2.252 2.101 15.372 0.3321 0.1448 -0.0940 33987POPC C22 6306 2.111 1.994 15.544 0.1656 -0.4532 0.0806 33987POPC H2R 6307 2.017 1.941 15.516 -1.4682 2.2014 0.2090 33987POPC H2S 6308 2.084 2.065 15.626 -0.9410 0.3824 -0.9738 33987POPC C3 6309 1.928 2.362 15.338 -0.0638 0.5074 0.2977 33987POPC HX 6310 1.832 2.319 15.304 0.8338 -0.3635 -1.2498 33987POPC HY 6311 1.946 2.450 15.274 -1.9636 -1.9041 -3.9899 33987POPC O31 6312 1.917 2.402 15.475 -0.1735 -0.4382 -0.0767 33987POPC C31 6313 1.993 2.498 15.516 0.4124 1.2716 0.1738 33987POPC O32 6314 2.060 2.565 15.441 -0.1353 -0.1805 -0.1252 33987POPC C32 6315 1.989 2.513 15.658 0.3106 0.6724 -0.4544 33987POPC H2X 6316 2.037 2.424 15.705 0.1667 1.6191 1.5984 33987POPC H2Y 6317 1.881 2.526 15.682 0.7081 0.4883 1.6776 33987POPC C23 6318 2.231 1.903 15.589 0.0417 -1.0238 -0.6448 33987POPC H3R 6319 2.278 1.859 15.498 2.2775 -2.0592 0.9170 33987POPC H3S 6320 2.187 1.820 15.648 -1.3976 -1.2153 -1.9313 33987POPC C24 6321 2.342 1.974 15.665 -0.3732 0.5232 -0.3024 33987POPC H4R 6322 2.299 2.018 15.758 -1.3696 -2.7209 0.9045 33987POPC H4S 6323 2.403 2.042 15.601 2.7887 -2.6388 -0.9805 33987POPC C25 6324 2.440 1.868 15.717 0.3255 -0.0655 -0.9071 33987POPC H5R 6325 2.499 1.830 15.631 0.8438 0.1576 -0.6576 33987POPC H5S 6326 2.374 1.787 15.752 2.6208 -0.3363 3.4864 33987POPC C26 6327 2.536 1.922 15.829 0.6760 0.1975 0.5351 33987POPC H6R 6328 2.486 1.968 15.917 0.1820 2.7418 -0.9622 33987POPC H6S 6329 2.598 2.003 15.785 1.3962 -0.3695 0.4958 33987POPC C27 6330 2.634 1.813 15.878 0.5744 0.5669 -0.0827 33987POPC H7R 6331 2.697 1.867 15.952 0.0651 1.6330 -0.4217 33987POPC H7S 6332 2.708 1.771 15.806 2.3240 -0.6946 2.2859 33987POPC C28 6333 2.559 1.683 15.926 0.1729 0.0152 -0.6344 33987POPC H8R 6334 2.456 1.712 15.955 0.3222 0.2682 -0.3388 33987POPC H8S 6335 2.609 1.642 16.016 -1.4619 -0.3509 0.1466 33987POPC C29 6336 2.552 1.571 15.822 0.3264 -0.3499 0.1320 33987POPC H91 6337 2.464 1.560 15.757 1.2370 0.8542 -1.3597 33987POPC C210 6338 2.659 1.497 15.805 0.0331 -0.1730 0.5961 33987POPC H101 6339 2.646 1.424 15.724 1.4880 0.7178 -0.5063 33987POPC C211 6340 2.796 1.495 15.870 -0.2244 -0.1357 -0.6469 33987POPC H11R 6341 2.794 1.436 15.964 -0.7443 0.5875 -0.1979 33987POPC H11S 6342 2.826 1.591 15.916 2.0986 -0.1413 -1.9547 33987POPC C212 6343 2.908 1.455 15.771 -0.3686 0.2404 0.0221 33987POPC H12R 6344 3.006 1.473 15.819 0.0064 1.1670 -1.0590 33987POPC H12S 6345 2.904 1.526 15.686 -0.6637 -0.3900 -0.4972 33987POPC C213 6346 2.901 1.309 15.722 -0.5084 0.4732 0.3328 33987POPC H13R 6347 2.805 1.304 15.666 0.4399 -1.2871 -1.2379 33987POPC H13S 6348 2.892 1.237 15.806 -1.5054 0.4733 0.2398 33987POPC C214 6349 3.010 1.270 15.625 -0.4385 0.1669 -0.1776 33987POPC H14R 6350 3.110 1.257 15.673 -0.1347 -0.2671 -0.9175 33987POPC H14S 6351 3.015 1.350 15.548 -0.4563 -0.8950 -1.2956 33987POPC C215 6352 2.971 1.136 15.548 -0.0410 -0.5322 -0.0259 33987POPC H15R 6353 2.956 1.054 15.622 0.4994 0.4483 1.2118 33987POPC H15S 6354 3.062 1.105 15.493 -0.2074 -1.6318 0.3088 33987POPC C216 6355 2.850 1.161 15.452 0.4050 0.4725 -0.3471 33987POPC H16R 6356 2.856 1.262 15.407 0.8475 1.7714 2.4583 33987POPC H16S 6357 2.758 1.159 15.513 0.9465 2.2055 0.5841 33987POPC C217 6358 2.839 1.056 15.343 -0.7217 -0.1021 -0.2219 33987POPC H17R 6359 2.838 0.958 15.394 0.1562 -0.1889 -0.3535 33987POPC H17S 6360 2.924 1.062 15.272 -0.2085 -0.3486 0.3595 33987POPC C218 6361 2.698 1.073 15.282 -1.0455 0.1018 -0.3161 33987POPC H18R 6362 2.629 1.044 15.364 1.2920 -1.4404 1.2651 33987POPC H18S 6363 2.676 1.009 15.194 -0.8334 -1.9271 1.0286 33987POPC H18T 6364 2.674 1.178 15.255 -2.1949 0.2217 1.1008 33987POPC C33 6365 2.061 2.638 15.716 -0.2476 -0.6571 -0.1328 33987POPC H3X 6366 2.015 2.731 15.677 -0.6965 -0.0468 1.7547 33987POPC H3Y 6367 2.168 2.643 15.684 0.6663 -2.5907 2.3016 33987POPC C34 6368 2.053 2.666 15.868 -0.6944 0.1759 -0.7601 33987POPC H4X 6369 2.111 2.760 15.878 0.1526 -0.5705 2.0998 33987POPC H4Y 6370 2.096 2.586 15.932 -1.5206 -0.5919 -1.1488 33987POPC C35 6371 1.907 2.699 15.925 -0.4158 0.6212 0.5003 33987POPC H5X 6372 1.850 2.611 15.888 -1.7493 2.1158 -1.1553 33987POPC H5Y 6373 1.856 2.786 15.879 -1.6154 -0.6616 -0.6520 33987POPC C36 6374 1.898 2.704 16.071 0.4710 -0.3472 0.4898 33987POPC H6X 6375 1.960 2.785 16.113 -0.0579 0.5706 -0.4554 33987POPC H6Y 6376 1.925 2.605 16.113 2.2381 1.0463 2.8197 33987POPC C37 6377 1.763 2.735 16.115 0.9302 -0.6590 -1.0706 33987POPC H7X 6378 1.692 2.665 16.066 -1.3873 1.5545 -1.0830 33987POPC H7Y 6379 1.725 2.834 16.082 -0.0991 -0.9162 -0.7058 33987POPC C38 6380 1.729 2.717 16.265 0.0368 -0.0947 0.3420 33987POPC H8X 6381 1.783 2.792 16.326 0.2575 1.0412 -1.1796 33987POPC H8Y 6382 1.771 2.619 16.297 0.3956 0.5866 2.0124 33987POPC C39 6383 1.575 2.733 16.278 0.1892 0.0727 0.1685 33987POPC H9X 6384 1.525 2.654 16.216 -1.6252 0.5853 0.9214 33987POPC H9Y 6385 1.545 2.834 16.244 -0.4960 -0.2342 -0.1517 33987POPC C310 6386 1.520 2.715 16.423 -0.6110 0.2235 0.4443 33987POPC H10X 6387 1.411 2.736 16.418 -0.4349 0.8779 -2.5861 33987POPC H10Y 6388 1.567 2.802 16.473 -0.2484 0.1087 0.3007 33987POPC C311 6389 1.541 2.579 16.488 0.2976 -0.2748 -0.2054 33987POPC H11X 6390 1.496 2.594 16.589 1.3129 1.2441 0.0565 33987POPC H11Y 6391 1.645 2.552 16.515 -0.0115 -2.3141 -0.8849 33987POPC C312 6392 1.460 2.465 16.429 -0.3623 -1.6119 0.2909 33987POPC H12X 6393 1.502 2.437 16.330 0.0574 -1.9262 0.5503 33987POPC H12Y 6394 1.354 2.497 16.423 -0.4191 -1.6271 1.1133 33987POPC C313 6395 1.463 2.329 16.507 -0.5206 -0.0673 -0.2115 33987POPC H13X 6396 1.401 2.259 16.448 1.1193 -0.3491 -1.7068 33987POPC H13Y 6397 1.421 2.348 16.608 -0.7121 1.5765 -0.5667 33987POPC C314 6398 1.604 2.258 16.523 -0.0642 -0.0070 0.1051 33987POPC H14X 6399 1.591 2.189 16.610 -1.7907 -1.1921 -1.0267 33987POPC H14Y 6400 1.681 2.335 16.548 -2.1373 1.5992 1.9376 33987POPC C315 6401 1.654 2.185 16.401 0.3677 -0.8023 0.3074 33987POPC H15X 6402 1.643 2.254 16.314 0.0883 -1.0272 0.1611 33987POPC H15Y 6403 1.596 2.092 16.381 -2.0924 0.6749 0.1045 33987POPC C316 6404 1.808 2.164 16.417 0.0155 0.2031 0.2330 33987POPC H16X 6405 1.842 2.123 16.514 -1.1462 -1.2752 0.0627 33987POPC H16Y 6406 1.839 2.264 16.381 -0.8122 -0.5438 -2.9085 33987POPC H16Z 6407 1.838 2.087 16.342 0.3631 -0.0190 0.5905 33988POPC N 6408 10.787 1.991 14.439 0.1224 -0.2876 -0.0724 33988POPC C12 6409 10.749 1.927 14.567 0.5226 0.3680 0.0420 33988POPC H12A 6410 10.837 1.902 14.624 -0.1839 -1.7283 0.2708 33988POPC H12B 6411 10.690 1.839 14.548 1.0349 -0.1481 0.8383 33988POPC C13 6412 10.663 2.028 14.361 -0.2746 0.3251 -0.0736 33988POPC H13A 6413 10.602 1.939 14.356 3.6951 -2.7029 0.3501 33988POPC H13B 6414 10.605 2.111 14.399 -0.2096 1.4032 -2.1444 33988POPC H13C 6415 10.698 2.068 14.267 1.3682 -0.0865 0.3357 33988POPC C14 6416 10.863 2.115 14.469 0.1314 0.1833 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33988POPC HA 6433 10.597 2.074 14.987 1.4540 0.4575 -0.3846 33988POPC HB 6434 10.469 2.075 14.875 -0.0877 -1.0333 2.1457 33988POPC C2 6435 10.434 2.210 15.036 0.1943 0.3075 -1.4633 33988POPC HS 6436 10.355 2.260 14.976 0.7457 0.0129 -2.4759 33988POPC O21 6437 10.501 2.286 15.139 0.6329 -0.3351 0.3400 33988POPC C21 6438 10.523 2.409 15.104 0.9951 -0.5780 -0.1448 33988POPC O22 6439 10.493 2.464 14.998 0.5188 0.4653 -0.0286 33988POPC C22 6440 10.593 2.483 15.223 0.0093 -0.6254 0.6061 33988POPC H2R 6441 10.703 2.476 15.212 0.0371 0.4616 0.0651 33988POPC H2S 6442 10.566 2.444 15.323 1.4872 0.9966 1.6838 33988POPC C3 6443 10.347 2.097 15.106 -0.1812 -0.6942 -0.4340 33988POPC HX 6444 10.298 2.036 15.027 0.2358 -0.9580 -0.4898 33988POPC HY 6445 10.290 2.153 15.183 0.1848 2.2809 -2.1383 33988POPC O31 6446 10.447 2.018 15.171 -0.0964 -0.3952 -0.8955 33988POPC C31 6447 10.398 1.932 15.252 0.2276 0.4834 0.3334 33988POPC O32 6448 10.280 1.911 15.270 0.4366 -0.5620 0.4191 33988POPC C32 6449 10.509 1.870 15.330 0.0203 -0.4013 0.6556 33988POPC H2X 6450 10.595 1.859 15.261 0.7097 -0.3604 1.4959 33988POPC H2Y 6451 10.474 1.769 15.359 -0.5042 -0.2842 0.4470 33988POPC C23 6452 10.561 2.635 15.228 -0.5078 0.1965 1.0499 33988POPC H3R 6453 10.586 2.688 15.134 1.0540 -1.5965 0.3913 33988POPC H3S 6454 10.629 2.691 15.297 -0.1688 2.9497 -1.3244 33988POPC C24 6455 10.416 2.658 15.262 -0.0613 0.1472 -0.8349 33988POPC H4R 6456 10.403 2.602 15.357 0.0838 -2.5873 -2.3270 33988POPC H4S 6457 10.347 2.607 15.192 -2.0093 0.0998 1.0026 33988POPC C25 6458 10.375 2.809 15.271 0.0651 0.0306 0.0258 33988POPC H5R 6459 10.383 2.859 15.172 3.8576 -1.0887 -0.4098 33988POPC H5S 6460 10.441 2.866 15.341 0.3210 -1.8432 1.3812 33988POPC C26 6461 10.231 2.816 15.320 0.9871 -0.3722 -0.2869 33988POPC H6R 6462 10.223 2.749 15.407 -0.6718 1.0563 0.7274 33988POPC H6S 6463 10.171 2.782 15.232 -0.7888 -2.0458 1.4835 33988POPC C27 6464 10.183 2.955 15.363 0.7246 0.4570 -0.2307 33988POPC H7R 6465 10.080 2.982 15.328 0.3839 1.7462 1.6161 33988POPC H7S 6466 10.247 3.033 15.316 0.7004 1.4024 1.2184 33988POPC C28 6467 10.187 2.983 15.510 -0.1515 0.2840 0.3632 33988POPC H8R 6468 10.160 3.088 15.536 -0.3074 0.2050 0.5224 33988POPC H8S 6469 10.294 2.973 15.536 -0.0243 0.9483 0.1016 33988POPC C29 6470 10.093 2.895 15.586 -0.2653 0.3980 -0.2507 33988POPC H91 6471 10.131 2.795 15.610 -1.7696 -0.0745 0.3088 33988POPC C210 6472 9.985 2.940 15.654 -0.2120 -0.6118 0.5542 33988POPC H101 6473 9.923 2.864 15.704 -2.0387 1.2925 1.2817 33988POPC C211 6474 9.927 3.086 15.664 0.6886 -0.7286 0.6845 33988POPC H11R 6475 9.826 3.076 15.619 1.9151 0.5538 -2.6774 33988POPC H11S 6476 9.989 3.163 15.612 0.3312 0.9912 2.6867 33988POPC C212 6477 9.910 3.145 15.806 0.4759 -0.1872 0.2077 33988POPC H12R 6478 9.832 3.224 15.803 0.9175 0.2252 -0.5500 33988POPC H12S 6479 10.003 3.189 15.849 0.3936 2.7865 -2.2915 33988POPC C213 6480 9.853 3.047 15.911 0.1016 0.1096 -0.2914 33988POPC H13R 6481 9.936 2.981 15.945 0.1961 1.5799 2.6618 33988POPC H13S 6482 9.778 2.983 15.860 -0.1143 -2.0519 2.4767 33988POPC C214 6483 9.787 3.119 16.033 0.4149 0.1126 0.1015 33988POPC H14R 6484 9.705 3.180 15.990 1.8396 0.3495 -2.4815 33988POPC H14S 6485 9.870 3.176 16.079 -1.4102 3.5880 -0.5872 33988POPC C215 6486 9.747 3.019 16.144 -0.3683 0.0121 -1.1262 33988POPC H15R 6487 9.832 2.965 16.191 -0.5520 -0.2086 -1.0496 33988POPC H15S 6488 9.688 2.935 16.102 -2.9360 1.6291 -0.9834 33988POPC C216 6489 9.662 3.093 16.251 -0.8964 0.4977 0.3681 33988POPC H16R 6490 9.580 3.139 16.192 -1.0582 -0.1407 0.0813 33988POPC H16S 6491 9.723 3.173 16.297 1.2011 0.3768 -2.0351 33988POPC C217 6492 9.604 2.997 16.362 0.4511 0.2312 -0.5849 33988POPC H17R 6493 9.682 2.945 16.421 1.0813 0.1155 -1.5090 33988POPC H17S 6494 9.548 2.914 16.314 -0.2304 1.4085 -1.8877 33988POPC C218 6495 9.514 3.064 16.464 0.2245 -0.3292 -0.3910 33988POPC H18R 6496 9.562 3.151 16.514 -0.3630 0.9690 -1.9701 33988POPC H18S 6497 9.481 2.999 16.548 0.2439 1.2293 0.8651 33988POPC H18T 6498 9.424 3.106 16.412 -1.2856 -0.4081 2.0312 33988POPC C33 6499 10.559 1.952 15.450 -0.2782 0.1290 -0.6901 33988POPC H3X 6500 10.600 2.050 15.418 -0.2089 -0.7727 -3.6962 33988POPC H3Y 6501 10.650 1.909 15.496 -1.2422 -1.2909 -0.0355 33988POPC C34 6502 10.444 1.970 15.550 -0.2044 0.2461 0.3729 33988POPC H4X 6503 10.393 1.872 15.565 -0.8377 0.7843 2.0416 33988POPC H4Y 6504 10.368 2.041 15.510 0.2846 0.1885 -0.6690 33988POPC C35 6505 10.499 2.019 15.685 0.7497 -0.1640 -0.2778 33988POPC H5X 6506 10.529 1.931 15.747 -1.2291 -2.1019 -1.8837 33988POPC H5Y 6507 10.412 2.064 15.738 2.3250 0.8040 1.5746 33988POPC C36 6508 10.617 2.115 15.694 -0.4943 0.1530 0.4856 33988POPC H6X 6509 10.591 2.190 15.617 -0.0459 0.9710 1.1091 33988POPC H6Y 6510 10.713 2.068 15.663 -0.4958 0.3482 0.1796 33988POPC C37 6511 10.637 2.164 15.843 0.0746 -0.0153 -0.0535 33988POPC H7X 6512 10.668 2.079 15.908 0.1057 0.0944 0.0750 33988POPC H7Y 6513 10.539 2.198 15.884 0.2523 -0.5607 0.8436 33988POPC C38 6514 10.746 2.278 15.857 -0.5463 0.5750 0.1642 33988POPC H8X 6515 10.700 2.369 15.812 -0.1222 1.3767 1.3037 33988POPC H8Y 6516 10.841 2.250 15.807 -0.2368 -0.6483 1.3971 33988POPC C39 6517 10.780 2.314 16.006 0.2787 -0.0820 -0.0829 33988POPC H9X 6518 10.690 2.333 16.067 1.3451 1.3674 1.0932 33988POPC H9Y 6519 10.829 2.413 16.015 0.8584 -0.4638 1.1382 33988POPC C310 6520 10.865 2.208 16.068 0.7292 0.7052 0.3968 33988POPC H10X 6521 10.960 2.197 16.012 -0.4379 -2.8373 -1.2111 33988POPC H10Y 6522 10.815 2.108 16.071 2.8723 -0.3915 2.3881 33988POPC C311 6523 10.884 2.237 16.218 -0.1719 0.0679 0.1232 33988POPC H11X 6524 10.789 2.285 16.249 1.2412 1.9967 1.7701 33988POPC H11Y 6525 10.960 2.318 16.226 1.2836 -0.9061 -2.5088 33988POPC C312 6526 10.919 2.116 16.298 -0.0525 -0.0089 0.5056 33988POPC H12X 6527 11.026 2.088 16.285 -0.1503 -0.7749 1.2539 33988POPC H12Y 6528 10.859 2.032 16.257 2.9722 -1.1742 -1.9701 33988POPC C313 6529 10.896 2.139 16.448 -0.4207 -0.1750 0.9522 33988POPC H13X 6530 10.786 2.156 16.457 -0.9340 -2.1589 -0.7768 33988POPC H13Y 6531 10.960 2.225 16.475 0.7192 -0.7351 0.0878 33988POPC C314 6532 10.927 2.021 16.542 -0.0272 -0.1814 -0.3591 33988POPC H14X 6533 11.034 1.997 16.526 0.3881 -0.4372 2.3252 33988POPC H14Y 6534 10.871 1.931 16.510 3.6783 -2.8922 0.0947 33988POPC C315 6535 10.899 2.047 16.690 0.0832 0.4368 0.5730 33988POPC H15X 6536 10.910 1.958 16.756 1.6758 1.5065 1.8395 33988POPC H15Y 6537 10.795 2.086 16.692 0.3321 1.1335 0.1753 33988POPC C316 6538 10.989 2.158 16.752 0.5721 0.6578 -0.6850 33988POPC H16X 6539 10.964 2.171 16.860 -1.9880 -1.0516 -0.9921 33988POPC H16Y 6540 10.984 2.257 16.702 -0.9660 0.1780 -1.5241 33988POPC H16Z 6541 11.095 2.123 16.752 -0.1439 -1.7304 0.3133 33989POPC N 6542 3.424 10.673 14.660 -0.1325 -0.2829 -0.2698 33989POPC C12 6543 3.319 10.704 14.765 -0.0253 -0.5290 0.6656 33989POPC H12A 6544 3.280 10.614 14.812 2.1655 -1.4310 0.8992 33989POPC H12B 6545 3.232 10.758 14.731 1.0576 0.3901 -0.7980 33989POPC C13 6546 3.547 10.620 14.728 -0.0522 -0.2641 -0.1691 33989POPC H13A 6547 3.603 10.550 14.666 -2.6744 -2.7520 0.0626 33989POPC H13B 6548 3.606 10.704 14.762 -1.0850 -0.2691 1.7743 33989POPC H13C 6549 3.513 10.566 14.815 0.5425 -0.3190 0.0381 33989POPC C14 6550 3.368 10.564 14.565 0.1147 -0.2967 -0.5268 33989POPC H14A 6551 3.358 10.469 14.617 -2.2922 -0.7783 -1.7542 33989POPC H14B 6552 3.273 10.585 14.520 -0.2622 -1.9756 -0.5808 33989POPC H14C 6553 3.440 10.548 14.486 -0.9864 1.2143 -1.8788 33989POPC C15 6554 3.444 10.796 14.580 0.3000 0.2609 0.0875 33989POPC H15A 6555 3.477 10.879 14.641 -0.1808 0.0850 0.5879 33989POPC H15B 6556 3.346 10.814 14.538 -1.8682 -3.8652 2.7478 33989POPC H15C 6557 3.516 10.772 14.503 0.6470 -1.0635 0.8056 33989POPC C11 6558 3.368 10.789 14.886 0.5567 -0.1146 -0.0559 33989POPC H11A 6559 3.458 10.748 14.937 0.5654 0.0256 0.0432 33989POPC H11B 6560 3.284 10.780 14.958 -0.6502 -0.6793 -1.4928 33989POPC P 6561 3.262 11.017 14.807 -0.0425 -0.0754 -0.2145 33989POPC O13 6562 3.158 10.930 14.756 0.7701 0.3388 0.0509 33989POPC O14 6563 3.310 11.129 14.720 -0.3185 0.3826 -0.1880 33989POPC O12 6564 3.385 10.925 14.849 0.6080 -0.3239 -0.9564 33989POPC O11 6565 3.200 11.082 14.937 -0.5292 -0.0092 -0.0946 33989POPC C1 6566 3.257 11.066 15.061 -0.5876 0.9100 -0.0311 33989POPC HA 6567 3.277 10.958 15.079 1.4670 0.8796 -2.0019 33989POPC HB 6568 3.191 11.107 15.140 -1.0183 -0.7996 0.5327 33989POPC C2 6569 3.385 11.152 15.077 -0.5883 0.3869 -0.1523 33989POPC HS 6570 3.467 11.118 15.011 1.8401 1.1818 2.2517 33989POPC O21 6571 3.415 11.153 15.217 0.5637 -0.1348 0.4092 33989POPC C21 6572 3.538 11.189 15.243 -0.4082 -0.2552 -0.3910 33989POPC O22 6573 3.628 11.214 15.161 -0.0889 0.0950 0.4035 33989POPC C22 6574 3.569 11.181 15.392 1.0777 -0.4253 0.0856 33989POPC H2R 6575 3.669 11.136 15.406 0.7634 -1.3495 -0.5652 33989POPC H2S 6576 3.497 11.107 15.434 1.2695 -0.9391 -0.4764 33989POPC C3 6577 3.359 11.300 15.035 0.4134 -0.7148 -0.4897 33989POPC HX 6578 3.321 11.291 14.931 -0.4547 -0.3566 -0.2035 33989POPC HY 6579 3.455 11.357 15.029 0.6350 -1.0694 -0.3538 33989POPC O31 6580 3.252 11.354 15.116 -0.1811 0.6473 0.0408 33989POPC C31 6581 3.290 11.438 15.216 -0.7024 0.0859 -0.4984 33989POPC O32 6582 3.408 11.452 15.244 -0.4137 0.5236 -0.1752 33989POPC C32 6583 3.160 11.490 15.283 -0.5070 -0.4080 0.2962 33989POPC H2X 6584 3.069 11.451 15.232 -1.8388 0.8494 1.5810 33989POPC H2Y 6585 3.163 11.601 15.279 2.4633 -0.4581 -2.0550 33989POPC C23 6586 3.551 11.317 15.464 0.0086 -0.4581 -0.3555 33989POPC H3R 6587 3.447 11.350 15.485 0.3272 0.4357 -0.1477 33989POPC H3S 6588 3.595 11.399 15.404 -0.8911 1.8825 1.9514 33989POPC C24 6589 3.613 11.322 15.604 0.2418 -0.6252 0.5800 33989POPC H4R 6590 3.701 11.255 15.612 1.4430 0.5308 -1.7992 33989POPC H4S 6591 3.538 11.316 15.685 -1.3687 -1.3689 -0.8868 33989POPC C25 6592 3.660 11.467 15.639 0.3056 -0.4848 -0.4197 33989POPC H5R 6593 3.583 11.535 15.597 -1.7621 -2.2192 0.3675 33989POPC H5S 6594 3.753 11.484 15.580 0.4308 -4.5649 -1.7587 33989POPC C26 6595 3.693 11.484 15.787 0.9253 0.4243 0.2449 33989POPC H6R 6596 3.773 11.409 15.804 0.1181 -1.0040 -1.8613 33989POPC H6S 6597 3.609 11.463 15.856 0.1326 0.8087 -0.5927 33989POPC C27 6598 3.733 11.628 15.821 -0.1300 -0.4117 1.1610 33989POPC H7R 6599 3.737 11.632 15.932 -0.8709 1.0121 1.1568 33989POPC H7S 6600 3.653 11.699 15.789 0.9035 0.1515 -0.3156 33989POPC C28 6601 3.872 11.672 15.760 -0.4103 -0.3163 0.6034 33989POPC H8R 6602 3.861 11.679 15.650 -1.2036 -3.6700 0.3572 33989POPC H8S 6603 3.952 11.594 15.765 0.0941 0.0403 -1.3479 33989POPC C29 6604 3.928 11.798 15.825 -0.5066 -0.0621 0.0488 33989POPC H91 6605 3.918 11.893 15.770 0.6960 -0.7697 -1.4662 33989POPC C210 6606 3.982 11.792 15.951 -0.7442 0.4761 0.2954 33989POPC H101 6607 4.020 11.884 15.999 1.4384 -0.5205 0.6498 33989POPC C211 6608 4.012 11.676 16.033 0.7111 0.2732 0.3147 33989POPC H11R 6609 4.120 11.683 16.056 0.3241 1.8011 1.8859 33989POPC H11S 6610 3.998 11.585 15.971 -0.2269 0.8757 -0.3935 33989POPC C212 6611 3.918 11.664 16.154 0.1256 -0.6087 0.7726 33989POPC H12R 6612 3.944 11.569 16.206 1.6962 -0.8635 -0.3918 33989POPC H12S 6613 3.811 11.658 16.125 0.4012 -1.3503 -0.1385 33989POPC C213 6614 3.942 11.774 16.260 0.6029 -0.1346 0.1784 33989POPC H13R 6615 3.909 11.872 16.219 -2.1083 -1.3473 -0.8365 33989POPC H13S 6616 4.052 11.786 16.259 0.4838 1.0496 0.2822 33989POPC C214 6617 3.886 11.736 16.395 0.0957 -0.5608 0.3673 33989POPC H14R 6618 3.907 11.628 16.414 2.2747 -0.1097 0.8663 33989POPC H14S 6619 3.775 11.739 16.400 -0.0622 1.0124 -2.1550 33989POPC C215 6620 3.955 11.806 16.509 0.1834 0.4598 0.2314 33989POPC H15R 6621 4.065 11.794 16.504 0.4687 2.6789 0.1410 33989POPC H15S 6622 3.919 11.749 16.598 1.3122 0.1621 0.5111 33989POPC C216 6623 3.919 11.960 16.517 -0.3974 -0.1647 -0.1964 33989POPC H16R 6624 3.811 11.972 16.494 -0.0563 2.3686 -0.8134 33989POPC H16S 6625 3.976 12.008 16.434 -1.3129 2.9076 0.7984 33989POPC C217 6626 3.948 12.032 16.648 0.3695 0.5520 -0.1711 33989POPC H17R 6627 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16.497 -0.7544 -0.1110 -0.2841 33990POPC N 6676 10.999 2.594 14.940 -0.4572 -0.1033 -0.2956 33990POPC C12 6677 10.885 2.651 14.860 0.2098 -0.1747 0.2987 33990POPC H12A 6678 10.803 2.582 14.874 -1.3420 1.0597 -2.0969 33990POPC H12B 6679 10.912 2.657 14.756 0.5307 0.0628 0.3947 33990POPC C13 6680 10.976 2.616 15.083 -0.1270 0.6078 -0.5038 33990POPC H13A 6681 10.941 2.717 15.098 -1.1040 -0.2082 3.8179 33990POPC H13B 6682 10.915 2.542 15.131 0.8008 0.7641 0.9691 33990POPC H13C 6683 11.071 2.611 15.134 0.0452 0.1181 -0.8656 33990POPC C14 6684 11.013 2.446 14.911 -0.5720 0.0564 -0.5662 33990POPC H14A 6685 10.925 2.393 14.946 0.1137 -0.4367 0.4643 33990POPC H14B 6686 11.023 2.427 14.805 -0.1876 0.9113 -0.6887 33990POPC H14C 6687 11.096 2.399 14.961 0.0079 -0.5829 -2.0720 33990POPC C15 6688 11.125 2.663 14.894 -0.1045 0.0434 -0.2886 33990POPC H15A 6689 11.211 2.624 14.947 -0.1120 1.0152 0.4709 33990POPC H15B 6690 11.115 2.770 14.907 -0.6236 0.1026 -1.1039 33990POPC H15C 6691 11.130 2.634 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0.0100 33990POPC C22 6708 11.040 3.274 15.548 0.1910 -0.1813 -0.4319 33990POPC H2R 6709 11.104 3.358 15.512 0.5332 -0.5698 -0.7420 33990POPC H2S 6710 11.107 3.185 15.551 0.0194 -0.3051 2.1014 33990POPC C3 6711 10.717 3.058 15.399 0.0216 -0.7578 0.2637 33990POPC HX 6712 10.624 3.054 15.339 -0.1460 -1.9565 0.5756 33990POPC HY 6713 10.704 3.151 15.458 -0.1662 0.2044 -1.2460 33990POPC O31 6714 10.712 2.938 15.474 -0.0114 0.4122 -0.2956 33990POPC C31 6715 10.629 2.925 15.578 -0.0479 -0.1226 0.6670 33990POPC O32 6716 10.563 3.011 15.631 -0.0467 -0.4214 -0.0009 33990POPC C32 6717 10.624 2.775 15.616 -0.0878 -0.4506 -0.5775 33990POPC H2X 6718 10.722 2.734 15.584 -0.1452 -1.7972 0.8583 33990POPC H2Y 6719 10.538 2.725 15.567 -0.7432 -1.3649 1.3871 33990POPC C23 6720 10.975 3.308 15.691 -0.3036 -0.0531 -0.4456 33990POPC H3R 6721 10.926 3.407 15.681 -0.0043 -0.0974 -3.1727 33990POPC H3S 6722 11.071 3.315 15.748 1.1366 -4.1237 -2.0329 33990POPC C24 6723 10.893 3.199 15.748 -0.6082 0.3078 0.6255 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C210 6740 10.317 3.260 15.940 -0.4153 -0.2184 0.5206 33990POPC H101 6741 10.220 3.284 15.893 0.5632 1.5690 -0.6903 33990POPC C211 6742 10.352 3.324 16.069 -0.0314 -0.0720 -0.0705 33990POPC H11R 6743 10.286 3.410 16.094 -2.1675 -1.0424 -2.0053 33990POPC H11S 6744 10.458 3.358 16.066 0.1708 -0.2737 2.8066 33990POPC C212 6745 10.335 3.231 16.192 -0.0639 -0.3740 -0.1035 33990POPC H12R 6746 10.407 3.147 16.182 0.3512 0.1479 -1.7928 33990POPC H12S 6747 10.234 3.184 16.196 -0.4620 0.2352 -2.0918 33990POPC C213 6748 10.366 3.297 16.327 0.5487 1.0167 0.3656 33990POPC H13R 6749 10.292 3.377 16.350 -0.8989 -0.7251 2.2204 33990POPC H13S 6750 10.469 3.338 16.319 0.8019 0.2337 -0.5513 33990POPC C214 6751 10.351 3.197 16.443 -0.5886 -0.2325 -0.4815 33990POPC H14R 6752 10.411 3.107 16.420 -1.3742 -0.6775 -0.8585 33990POPC H14S 6753 10.251 3.152 16.462 -0.6048 -0.4006 -0.9380 33990POPC C215 6754 10.409 3.265 16.569 0.5027 -0.0383 0.0941 33990POPC H15R 6755 10.361 3.364 16.586 2.0078 0.6969 0.3107 33990POPC H15S 6756 10.516 3.293 16.553 0.7974 -1.5415 -0.6870 33990POPC C216 6757 10.401 3.179 16.700 -0.5792 0.2076 -0.4472 33990POPC H16R 6758 10.481 3.102 16.702 -0.7482 0.0446 0.8735 33990POPC H16S 6759 10.308 3.121 16.716 -1.3387 1.7404 0.9502 33990POPC C217 6760 10.422 3.266 16.826 0.5426 0.3778 -0.0355 33990POPC H17R 6761 10.354 3.353 16.824 1.7587 1.3400 -0.8623 33990POPC H17S 6762 10.525 3.307 16.830 1.9472 -2.6306 -1.6585 33990POPC C218 6763 10.393 3.203 16.965 -0.4406 0.0242 -0.1166 33990POPC H18R 6764 10.486 3.151 16.995 -0.6637 -1.2883 -1.5788 33990POPC H18S 6765 10.318 3.121 16.963 2.2554 -2.6404 0.6306 33990POPC H18T 6766 10.373 3.280 17.042 1.2929 -0.1785 0.5808 33990POPC C33 6767 10.615 2.760 15.769 0.2658 -0.6698 0.2064 33990POPC H3X 6768 10.615 2.650 15.785 1.4948 -0.4166 2.3234 33990POPC H3Y 6769 10.521 2.800 15.812 1.8066 1.5471 1.6911 33990POPC C34 6770 10.726 2.813 15.848 0.5499 0.3974 0.5598 33990POPC H4X 6771 10.754 2.909 15.801 1.6204 -0.6806 -1.1048 33990POPC H4Y 6772 10.807 2.741 15.826 0.0760 -0.1164 0.4579 33990POPC C35 6773 10.703 2.828 16.004 -0.0457 0.5346 -0.2760 33990POPC H5X 6774 10.619 2.900 16.012 0.1265 0.5996 1.1866 33990POPC H5Y 6775 10.798 2.877 16.035 -0.9740 2.5925 -0.4981 33990POPC C36 6776 10.676 2.694 16.076 -0.5893 0.3381 0.3724 33990POPC H6X 6777 10.751 2.626 16.031 -0.0901 0.5412 0.8847 33990POPC H6Y 6778 10.578 2.661 16.036 -0.7898 0.5633 0.6694 33990POPC C37 6779 10.691 2.693 16.223 0.1027 0.1574 0.2436 33990POPC H7X 6780 10.635 2.775 16.273 0.7144 0.8575 -0.1811 33990POPC H7Y 6781 10.799 2.717 16.240 0.6975 -2.8361 1.2069 33990POPC C38 6782 10.678 2.557 16.280 -0.5478 -0.0505 0.2438 33990POPC H8X 6783 10.753 2.488 16.236 2.8608 1.2466 3.4442 33990POPC H8Y 6784 10.577 2.520 16.251 -0.1991 0.3167 -1.5165 33990POPC C39 6785 10.666 2.572 16.433 0.3011 -0.7693 0.4656 33990POPC H9X 6786 10.763 2.608 16.473 1.0349 -0.9074 -1.1122 33990POPC H9Y 6787 10.644 2.472 16.476 -0.2862 -1.1673 -0.7303 33990POPC C310 6788 10.548 2.666 16.493 -0.6414 0.0143 0.2456 33990POPC H10X 6789 10.453 2.636 16.442 0.3464 -0.7348 -1.2259 33990POPC H10Y 6790 10.567 2.773 16.468 -0.5306 0.3668 1.7700 33990POPC C311 6791 10.521 2.654 16.647 -0.8001 -0.2547 0.3941 33990POPC H11X 6792 10.491 2.553 16.682 0.1180 -0.5613 0.3165 33990POPC H11Y 6793 10.443 2.728 16.675 0.5679 2.3355 -2.1124 33990POPC C312 6794 10.641 2.683 16.733 -0.2071 -0.2858 -0.5932 33990POPC H12X 6795 10.720 2.605 16.735 1.7941 1.6122 -1.0076 33990POPC H12Y 6796 10.599 2.681 16.835 -1.2410 2.0530 -0.9104 33990POPC C313 6797 10.709 2.823 16.711 0.4671 0.4316 -0.0149 33990POPC H13X 6798 10.631 2.901 16.718 -1.4985 -1.3360 -1.0061 33990POPC H13Y 6799 10.741 2.820 16.604 -1.5363 -1.1310 -0.6444 33990POPC C314 6800 10.828 2.841 16.808 0.6679 0.3747 0.3988 33990POPC H14X 6801 10.876 2.940 16.794 -0.2500 0.4629 -2.8133 33990POPC H14Y 6802 10.908 2.767 16.784 -0.0770 0.2344 -1.8996 33990POPC C315 6803 10.787 2.823 16.958 -0.4765 -0.4511 0.2981 33990POPC H15X 6804 10.749 2.721 16.981 -0.4173 -0.7747 -0.9753 33990POPC H15Y 6805 10.700 2.890 16.974 -0.8513 -1.2753 1.8347 33990POPC C316 6806 10.906 2.845 17.047 0.4031 0.3920 -0.0933 33990POPC H16X 6807 10.939 2.948 17.020 0.6702 -0.2594 -2.5602 33990POPC H16Y 6808 10.979 2.766 17.017 -1.3665 -0.3841 -2.7263 33990POPC H16Z 6809 10.878 2.830 17.153 1.5464 -0.4467 0.1077 33991POPC N 6810 3.022 0.148 14.875 -0.5417 0.0621 -0.2552 33991POPC C12 6811 2.992 0.210 15.015 -0.1441 0.4551 -0.6719 33991POPC H12A 6812 2.948 0.137 15.081 0.7641 2.9424 3.0272 33991POPC H12B 6813 2.917 0.288 15.009 0.8898 1.6276 0.9225 33991POPC C13 6814 2.895 0.111 14.819 -0.0861 0.1990 0.4137 33991POPC H13A 6815 2.886 0.106 14.712 -2.0211 -0.2150 0.5632 33991POPC H13B 6816 2.852 0.020 14.859 -1.0038 0.2945 -0.3194 33991POPC H13C 6817 2.823 0.184 14.853 0.2867 0.5716 0.4092 33991POPC C14 6818 3.098 0.247 14.794 -0.3978 -0.9472 0.2116 33991POPC H14A 6819 3.133 0.209 14.699 -0.0727 -0.1493 -0.0024 33991POPC H14B 6820 3.046 0.338 14.767 1.2287 -0.0947 -0.2522 33991POPC H14C 6821 3.187 0.283 14.846 -0.9840 -0.9842 1.2651 33991POPC C15 6822 3.105 0.020 14.889 0.0947 -0.2987 -0.1659 33991POPC H15A 6823 3.190 0.032 14.955 1.6370 -0.9285 -1.9549 33991POPC H15B 6824 3.136 -0.012 14.791 -0.8111 0.0011 -0.5656 33991POPC H15C 6825 3.049 -0.055 14.942 0.2998 -0.8235 -0.6910 33991POPC C11 6826 3.111 0.264 15.093 0.5254 -0.5063 -0.0846 33991POPC H11A 6827 3.084 0.300 15.195 0.6509 -0.1359 -0.1811 33991POPC H11B 6828 3.143 0.354 15.037 -0.8657 -0.9145 -1.6207 33991POPC P 6829 3.366 0.213 15.052 -0.3095 0.1727 0.4458 33991POPC O13 6830 3.371 0.299 14.925 0.4442 0.1692 -0.6218 33991POPC O14 6831 3.453 0.094 15.047 0.0977 -0.0150 -0.3547 33991POPC O12 6832 3.218 0.171 15.092 0.5981 0.7113 0.0372 33991POPC O11 6833 3.426 0.302 15.172 0.1005 0.5576 0.1153 33991POPC C1 6834 3.471 0.219 15.286 0.6431 0.4585 0.1763 33991POPC HA 6835 3.579 0.196 15.280 0.1267 -2.1016 -0.4560 33991POPC HB 6836 3.426 0.118 15.290 0.5931 0.5063 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15.775 1.3718 1.1252 2.7466 33991POPC H3Y 6903 3.775 0.457 15.857 -1.7793 -1.4985 -4.0735 33991POPC C34 6904 3.730 0.660 15.935 -0.0336 -0.2487 -0.3635 33991POPC H4X 6905 3.625 0.644 15.968 -0.0727 0.9404 0.1325 33991POPC H4Y 6906 3.735 0.768 15.908 0.1906 0.8681 3.5768 33991POPC C35 6907 3.827 0.641 16.059 -0.6032 -0.7880 -1.0009 33991POPC H5X 6908 3.926 0.684 16.034 -1.0595 1.1098 0.1928 33991POPC H5Y 6909 3.844 0.535 16.086 1.8165 -0.4918 -1.1325 33991POPC C36 6910 3.771 0.713 16.184 -0.3486 0.5974 -0.1441 33991POPC H6X 6911 3.690 0.649 16.224 1.9203 -2.7558 -0.5287 33991POPC H6Y 6912 3.735 0.817 16.165 -0.7581 0.6377 0.7954 33991POPC C37 6913 3.868 0.729 16.297 -0.7722 -0.1220 -0.4982 33991POPC H7X 6914 3.927 0.636 16.314 0.8190 1.2405 1.9394 33991POPC H7Y 6915 3.814 0.746 16.393 0.9588 1.6316 0.2109 33991POPC C38 6916 3.952 0.857 16.287 -0.3174 -0.1635 0.0747 33991POPC H8X 6917 3.896 0.950 16.263 -1.3383 -0.6478 0.5554 33991POPC H8Y 6918 4.000 0.833 16.190 -1.4507 -0.1652 -0.4915 33991POPC C39 6919 4.058 0.888 16.397 0.7216 0.2429 0.7262 33991POPC H9X 6920 4.142 0.946 16.353 0.3867 0.1967 0.0098 33991POPC H9Y 6921 4.116 0.797 16.426 0.2665 0.1610 1.3963 33991POPC C310 6922 4.012 0.953 16.524 0.1759 0.2716 0.6709 33991POPC H10X 6923 3.913 0.907 16.545 0.7066 -0.9823 0.5290 33991POPC H10Y 6924 3.985 1.060 16.508 3.3017 0.9834 -0.7513 33991POPC C311 6925 4.120 0.962 16.628 -0.2050 0.6136 0.1994 33991POPC H11X 6926 4.205 1.023 16.589 0.9170 0.2839 1.9736 33991POPC H11Y 6927 4.164 0.861 16.647 -0.9092 0.1804 -0.4546 33991POPC C312 6928 4.075 1.034 16.760 0.1350 0.1342 -0.0707 33991POPC H12X 6929 3.990 0.977 16.804 -0.5641 1.1442 -0.0859 33991POPC H12Y 6930 4.040 1.136 16.734 -0.1493 -0.4093 -2.0101 33991POPC C313 6931 4.175 1.043 16.873 0.5453 0.0215 -0.2466 33991POPC H13X 6932 4.218 0.942 16.890 -0.9808 -0.4878 0.8192 33991POPC H13Y 6933 4.114 1.069 16.963 0.7648 1.5953 -0.5250 33991POPC C314 6934 4.283 1.143 16.853 -0.3209 -0.7861 -0.2043 33991POPC H14X 6935 4.227 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0.1954 0.0771 33992POPC C32 6985 0.983 8.377 15.489 0.4684 -0.1045 0.1299 33992POPC H2X 6986 0.992 8.268 15.468 -1.7017 -0.3185 0.1297 33992POPC H2Y 6987 0.878 8.382 15.525 0.8902 -2.4345 2.0139 33992POPC C23 6988 0.494 8.269 15.372 0.0984 0.4337 -0.9993 33992POPC H3R 6989 0.543 8.169 15.374 0.5003 0.5842 -2.4154 33992POPC H3S 6990 0.386 8.250 15.387 0.2163 -0.1835 -0.8785 33992POPC C24 6991 0.538 8.367 15.485 0.3517 -0.4766 0.0720 33992POPC H4R 6992 0.479 8.461 15.479 0.0681 -0.7481 -1.9064 33992POPC H4S 6993 0.645 8.396 15.470 0.8388 -0.5217 2.8649 33992POPC C25 6994 0.520 8.314 15.626 -0.3162 -0.5602 -0.2139 33992POPC H5R 6995 0.563 8.213 15.643 -2.9673 -1.4388 2.0163 33992POPC H5S 6996 0.410 8.302 15.634 -0.2845 -0.1901 0.9333 33992POPC C26 6997 0.576 8.410 15.740 -0.1396 0.2822 -0.2257 33992POPC H6R 6998 0.548 8.513 15.710 0.2609 1.4181 2.9829 33992POPC H6S 6999 0.686 8.402 15.752 -0.2709 -0.1674 0.8141 33992POPC C27 7000 0.516 8.390 15.872 0.3540 -0.1963 -0.0018 33992POPC H7R 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7181 7.574 0.311 16.432 0.3575 -0.4444 -0.1357 33993POPC H7X 7182 7.556 0.203 16.414 -1.0556 -0.7234 2.4480 33993POPC H7Y 7183 7.482 0.371 16.416 -1.1557 -1.9717 2.2360 33993POPC C38 7184 7.599 0.320 16.581 -0.3485 1.0815 0.1978 33993POPC H8X 7185 7.663 0.231 16.597 -1.1781 -0.2707 -3.1555 33993POPC H8Y 7186 7.502 0.296 16.628 -0.1032 1.3714 0.8645 33993POPC C39 7187 7.670 0.447 16.632 -0.5492 0.5340 0.0841 33993POPC H9X 7188 7.617 0.533 16.585 -0.3349 0.0730 -1.0263 33993POPC H9Y 7189 7.777 0.458 16.606 -0.5278 -0.1143 -0.1007 33993POPC C310 7190 7.668 0.463 16.782 -0.2060 0.3276 0.5230 33993POPC H10X 7191 7.735 0.383 16.821 -1.3830 -1.2278 -0.4995 33993POPC H10Y 7192 7.566 0.446 16.823 -1.2669 4.0058 -0.2653 33993POPC C311 7193 7.727 0.593 16.843 -0.0751 -0.1926 1.0639 33993POPC H11X 7194 7.663 0.679 16.810 -0.1093 0.0181 1.6709 33993POPC H11Y 7195 7.817 0.615 16.782 -1.4037 1.1497 -0.5396 33993POPC C312 7196 7.742 0.590 16.993 0.0101 0.3872 -0.2258 33993POPC H12X 7197 7.805 0.505 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7524 12.019 3.691 15.524 -0.2416 -0.6956 -0.4751 33996POPC H3R 7525 12.038 3.800 15.531 -2.0903 -0.3549 -0.2227 33996POPC H3S 7526 12.117 3.647 15.553 0.4205 1.3278 0.5826 33996POPC C24 7527 11.922 3.649 15.633 0.0108 -0.0407 -0.1157 33996POPC H4R 7528 11.914 3.538 15.638 1.4758 -0.2285 -1.2610 33996POPC H4S 7529 11.823 3.693 15.611 -0.1764 -0.7195 -0.6707 33996POPC C25 7530 11.973 3.703 15.767 0.0015 0.3541 -0.4582 33996POPC H5R 7531 11.975 3.814 15.768 -0.9975 0.3823 0.1229 33996POPC H5S 7532 12.078 3.665 15.772 -0.3679 -0.9038 -1.7093 33996POPC C26 7533 11.890 3.668 15.890 -0.3097 -0.1598 0.2152 33996POPC H6R 7534 11.898 3.559 15.905 -2.0658 -0.3794 -0.3289 33996POPC H6S 7535 11.784 3.699 15.879 -0.4737 -0.9990 -0.6717 33996POPC C27 7536 11.951 3.730 16.016 -0.3081 -0.1372 0.4779 33996POPC H7R 7537 11.939 3.839 16.004 1.0280 -0.1386 -1.3670 33996POPC H7S 7538 12.061 3.720 16.019 -0.2614 0.3963 0.5924 33996POPC C28 7539 11.886 3.677 16.139 0.1563 0.2064 -0.3498 33996POPC H8R 7540 11.777 3.667 16.119 0.1163 2.0809 -1.2748 33996POPC H8S 7541 11.886 3.755 16.218 -0.4421 0.2168 -0.3573 33996POPC C29 7542 11.958 3.547 16.189 -0.1776 0.0334 0.1201 33996POPC H91 7543 11.924 3.451 16.146 -1.1565 -0.1757 1.2894 33996POPC C210 7544 12.060 3.542 16.271 -0.2328 -0.8037 -0.2444 33996POPC H101 7545 12.097 3.442 16.298 -0.3900 -0.5466 0.9898 33996POPC C211 7546 12.126 3.647 16.351 -0.2422 -0.6346 0.0480 33996POPC H11R 7547 12.115 3.626 16.459 -1.7356 2.8743 0.7059 33996POPC H11S 7548 12.075 3.744 16.338 1.2061 0.0499 -0.8731 33996POPC C212 7549 12.275 3.642 16.331 -0.3724 -0.6854 0.1773 33996POPC H12R 7550 12.300 3.662 16.224 -0.3697 0.7221 0.4235 33996POPC H12S 7551 12.319 3.546 16.363 -1.4088 -0.6282 1.8536 33996POPC C213 7552 12.338 3.760 16.410 0.0427 1.1398 -0.0078 33996POPC H13R 7553 12.445 3.756 16.381 -0.0852 -1.9771 -0.3800 33996POPC H13S 7554 12.319 3.734 16.516 -2.0483 3.5153 0.2964 33996POPC C214 7555 12.286 3.894 16.389 0.3894 -0.9877 0.4333 33996POPC H14R 7556 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11.469 3.347 15.848 -2.2275 -0.4917 0.3875 33996POPC H3Y 7573 11.359 3.293 15.720 0.5134 0.5566 -1.4582 33996POPC C34 7574 11.364 3.507 15.749 0.1159 -0.6205 -0.1062 33996POPC H4X 7575 11.308 3.515 15.653 -0.5340 1.2376 0.3846 33996POPC H4Y 7576 11.441 3.587 15.744 -1.5492 1.0947 0.5725 33996POPC C35 7577 11.262 3.521 15.863 -0.3167 -0.6718 -0.8646 33996POPC H5X 7578 11.189 3.438 15.867 -0.1611 -0.7880 -0.4001 33996POPC H5Y 7579 11.205 3.616 15.852 0.9967 0.3484 0.7959 33996POPC C36 7580 11.339 3.550 16.001 0.5093 0.3334 -0.2680 33996POPC H6X 7581 11.413 3.633 15.990 1.9077 -1.0545 -2.1062 33996POPC H6Y 7582 11.389 3.453 16.024 -0.7849 -0.3139 -0.1434 33996POPC C37 7583 11.240 3.575 16.121 0.8642 0.0977 0.4646 33996POPC H7X 7584 11.279 3.522 16.210 0.6003 -1.2412 -0.1936 33996POPC H7Y 7585 11.141 3.533 16.095 1.6338 -1.6498 0.2646 33996POPC C38 7586 11.211 3.717 16.156 0.0457 -0.1306 0.2704 33996POPC H8X 7587 11.301 3.782 16.155 -0.5830 0.7464 0.2261 33996POPC H8Y 7588 11.175 3.727 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O11 7637 0.176 8.061 15.056 0.9289 -0.2860 0.4676 33997POPC C1 7638 0.216 8.084 15.189 0.3651 0.1873 0.2838 33997POPC HA 7639 0.239 8.192 15.196 -1.6045 0.5569 2.0514 33997POPC HB 7640 0.302 8.027 15.230 0.0002 0.3291 1.2669 33997POPC C2 7641 0.101 8.076 15.281 0.7609 0.5850 -0.8041 33997POPC HS 7642 0.022 8.144 15.245 0.6737 1.6111 1.1907 33997POPC O21 7643 0.145 8.110 15.422 -0.4195 0.1838 -0.2089 33997POPC C21 7644 0.045 8.143 15.507 -0.1610 -0.1765 -0.4712 33997POPC O22 7645 -0.073 8.162 15.481 -0.5008 -0.1330 0.3423 33997POPC C22 7646 0.105 8.151 15.648 0.4779 0.2226 0.3125 33997POPC H2R 7647 0.153 8.250 15.662 3.5852 -1.4568 2.6943 33997POPC H2S 7648 0.174 8.064 15.651 0.2881 0.0705 0.3107 33997POPC C3 7649 0.034 7.935 15.277 -0.3277 -0.0540 0.5321 33997POPC HX 7650 0.089 7.863 15.341 1.3296 -0.3744 -1.1700 33997POPC HY 7651 0.049 7.901 15.172 -1.8334 -0.9269 0.5686 33997POPC O31 7652 -0.107 7.941 15.312 -0.0623 0.4791 -0.1925 33997POPC C31 7653 -0.177 7.828 15.287 -0.0036 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7670 0.302 8.089 16.157 -0.4773 0.3287 0.7195 33997POPC H7R 7671 0.393 8.100 16.094 -0.8971 0.8420 0.1948 33997POPC H7S 7672 0.272 7.982 16.148 -1.6558 0.8344 -2.4019 33997POPC C28 7673 0.339 8.120 16.304 0.4237 0.3913 -0.2801 33997POPC H8R 7674 0.338 8.231 16.319 -0.5867 0.4320 -0.5714 33997POPC H8S 7675 0.441 8.083 16.329 0.4124 1.0937 0.8713 33997POPC C29 7676 0.231 8.052 16.389 0.3884 -1.2700 -0.2940 33997POPC H91 7677 0.212 7.944 16.378 0.9121 -1.2999 -0.9379 33997POPC C210 7678 0.140 8.119 16.469 -0.4640 0.4676 -0.5960 33997POPC H101 7679 0.075 8.052 16.527 -0.3827 -1.9112 -3.0443 33997POPC C211 7680 0.134 8.274 16.483 0.7983 -0.5675 -0.2129 33997POPC H11R 7681 0.041 8.312 16.436 1.0649 0.8122 0.3283 33997POPC H11S 7682 0.228 8.316 16.443 1.4761 -3.3758 -1.8156 33997POPC C212 7683 0.132 8.306 16.637 0.3191 0.3063 -0.1793 33997POPC H12R 7684 0.162 8.412 16.644 1.2349 0.0377 0.2712 33997POPC H12S 7685 0.213 8.247 16.688 -0.7309 -1.3568 -0.3471 33997POPC C213 7686 -0.010 8.297 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0.1114 33998POPC HX 7784 2.848 0.782 15.043 0.3229 0.3894 0.8518 33998POPC HY 7785 2.836 0.614 15.093 0.9336 0.0961 -1.8376 33998POPC O31 7786 2.681 0.754 15.158 0.1293 -0.4797 -0.2605 33998POPC C31 7787 2.634 0.669 15.247 0.0995 0.1931 -0.4548 33998POPC O32 7788 2.685 0.560 15.269 -0.6833 0.1239 0.1538 33998POPC C32 7789 2.512 0.733 15.317 0.3244 -0.4152 0.0210 33998POPC H2X 7790 2.418 0.690 15.278 -1.0984 1.2207 1.4537 33998POPC H2Y 7791 2.512 0.842 15.294 2.3647 -0.5333 -0.7708 33998POPC C23 7792 2.600 0.205 15.075 0.0380 0.9922 -0.4571 33998POPC H3R 7793 2.660 0.141 15.006 -0.8731 -1.7654 1.1353 33998POPC H3S 7794 2.510 0.141 15.091 0.0583 0.8446 -0.9082 33998POPC C24 7795 2.687 0.223 15.208 -0.6160 0.5683 -0.1091 33998POPC H4R 7796 2.623 0.263 15.290 -0.7186 -0.2029 0.2009 33998POPC H4S 7797 2.771 0.295 15.209 -0.8952 0.9000 1.1727 33998POPC C25 7798 2.736 0.078 15.247 0.5427 0.0888 0.4196 33998POPC H5R 7799 2.795 0.034 15.164 -0.4373 -0.7579 0.1616 33998POPC H5S 7800 2.647 0.014 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33998POPC H17R 7833 3.621 0.172 16.023 1.4376 0.3181 1.1280 33998POPC H17S 7834 3.632 0.221 16.197 -2.1432 1.3341 1.7585 33998POPC C218 7835 3.522 0.360 16.063 -0.3181 -0.2304 -0.2897 33998POPC H18R 7836 3.463 0.377 15.971 -1.6270 1.9114 0.8618 33998POPC H18S 7837 3.611 0.422 16.038 0.7212 -0.3846 2.6337 33998POPC H18T 7838 3.474 0.411 16.149 -0.1642 2.1083 -1.5168 33998POPC C33 7839 2.530 0.710 15.466 0.3362 0.0368 -0.5890 33998POPC H3X 7840 2.526 0.603 15.496 1.0708 -0.4690 -2.2040 33998POPC H3Y 7841 2.433 0.752 15.502 -0.3464 -0.4659 -1.7814 33998POPC C34 7842 2.651 0.775 15.531 -0.2990 0.2455 -0.3557 33998POPC H4X 7843 2.653 0.885 15.516 0.1675 0.6887 2.4235 33998POPC H4Y 7844 2.753 0.744 15.499 0.1117 -0.6869 1.6944 33998POPC C35 7845 2.655 0.773 15.689 0.5035 0.1868 0.2260 33998POPC H5X 7846 2.689 0.674 15.726 2.1198 0.5430 -0.2492 33998POPC H5Y 7847 2.551 0.800 15.718 0.3319 0.2331 -0.4127 33998POPC C36 7848 2.759 0.875 15.744 -0.2344 -0.2720 0.1987 33998POPC H6X 7849 2.709 0.972 15.723 -0.8695 -0.6697 -0.1510 33998POPC H6Y 7850 2.857 0.878 15.691 1.5622 2.2811 3.3066 33998POPC C37 7851 2.803 0.856 15.892 0.0548 -0.1044 -0.8328 33998POPC H7X 7852 2.861 0.761 15.891 -0.2293 -0.2784 -1.1456 33998POPC H7Y 7853 2.720 0.859 15.965 1.5296 -0.3211 0.9146 33998POPC C38 7854 2.898 0.962 15.945 -0.0855 -0.0199 0.4831 33998POPC H8X 7855 2.830 1.049 15.957 1.0287 1.0159 -0.4605 33998POPC H8Y 7856 2.967 0.984 15.861 -0.4477 -0.8233 -0.0353 33998POPC C39 7857 2.967 0.932 16.075 0.3404 -0.1269 0.5097 33998POPC H9X 7858 3.034 0.844 16.069 -1.0323 -1.1220 -1.1146 33998POPC H9Y 7859 2.883 0.925 16.147 -0.3913 -0.8488 -0.3846 33998POPC C310 7860 3.070 1.034 16.129 -0.3056 0.2325 -0.4243 33998POPC H10X 7861 3.023 1.135 16.121 -0.1354 0.2168 -1.8028 33998POPC H10Y 7862 3.169 1.039 16.079 -0.8326 -1.2602 -1.6759 33998POPC C311 7863 3.091 1.004 16.281 0.6686 0.0752 0.3848 33998POPC H11X 7864 3.118 0.898 16.301 -0.0969 -0.2442 -0.2140 33998POPC H11Y 7865 2.992 1.022 16.328 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2.7442 34003POPC C24 8465 1.264 10.009 15.302 0.7580 0.1519 0.3440 34003POPC H4R 8466 1.195 9.996 15.216 0.3935 0.4093 0.5930 34003POPC H4S 8467 1.230 10.097 15.362 1.5448 0.0521 0.9445 34003POPC C25 8468 1.260 9.889 15.399 -0.0548 0.1668 0.9871 34003POPC H5R 8469 1.332 9.817 15.354 0.4896 1.0937 0.3281 34003POPC H5S 8470 1.158 9.850 15.417 -0.6734 1.4278 0.2888 34003POPC C26 8471 1.316 9.921 15.539 -0.2111 0.2394 -0.0994 34003POPC H6R 8472 1.265 10.011 15.579 -0.7631 -0.4012 0.6879 34003POPC H6S 8473 1.423 9.951 15.545 -0.1924 0.0989 0.3916 34003POPC C27 8474 1.304 9.810 15.636 0.3944 -0.3593 0.3316 34003POPC H7R 8475 1.197 9.778 15.627 0.5486 -0.7480 -0.1739 34003POPC H7S 8476 1.321 9.841 15.741 3.1266 -2.4567 0.5959 34003POPC C28 8477 1.377 9.682 15.609 -0.7529 -0.6024 -0.3691 34003POPC H8R 8478 1.486 9.703 15.619 -0.9881 0.8851 -0.6710 34003POPC H8S 8479 1.363 9.650 15.504 -0.0947 -1.4590 -0.2072 34003POPC C29 8480 1.333 9.563 15.701 -0.8410 0.2018 0.6014 34003POPC H91 8481 1.227 9.535 15.697 -0.6075 -1.3094 3.0228 34003POPC C210 8482 1.412 9.496 15.790 0.1870 0.3710 -0.0150 34003POPC H101 8483 1.366 9.422 15.857 1.5797 1.8211 2.7202 34003POPC C211 8484 1.563 9.516 15.813 0.5241 0.2005 -0.4195 34003POPC H11R 8485 1.599 9.594 15.743 0.4701 -1.7366 -2.7403 34003POPC H11S 8486 1.621 9.426 15.782 -1.4936 -0.6157 -2.1564 34003POPC C212 8487 1.583 9.558 15.960 -0.1369 -0.5256 -0.0186 34003POPC H12R 8488 1.545 9.476 16.024 1.9012 -0.6416 1.0961 34003POPC H12S 8489 1.528 9.651 15.989 -2.2493 -2.1547 1.5316 34003POPC C213 8490 1.733 9.575 15.997 0.9217 -0.5741 -0.4694 34003POPC H13R 8491 1.776 9.659 15.937 1.5521 1.2016 2.2891 34003POPC H13S 8492 1.782 9.478 15.975 -0.9083 -1.5368 -0.4515 34003POPC C214 8493 1.771 9.620 16.143 -0.3340 -0.3095 0.4328 34003POPC H14R 8494 1.733 9.724 16.145 -0.9266 -0.4893 -0.6107 34003POPC H14S 8495 1.882 9.610 16.142 -0.1811 1.1381 0.9503 34003POPC C215 8496 1.718 9.539 16.258 -1.0465 1.0049 0.5682 34003POPC H15R 8497 1.757 9.436 16.243 1.1952 1.8952 -0.2439 34003POPC H15S 8498 1.607 9.536 16.254 -1.0672 -0.7391 1.5182 34003POPC C216 8499 1.764 9.591 16.390 0.1463 0.1688 -0.1914 34003POPC H16R 8500 1.705 9.680 16.421 -0.5181 -0.9179 1.8853 34003POPC H16S 8501 1.872 9.618 16.388 -0.2972 2.0681 -0.3990 34003POPC C217 8502 1.744 9.498 16.515 -0.0794 0.1487 0.4281 34003POPC H17R 8503 1.793 9.400 16.496 -0.6437 0.1783 -1.3988 34003POPC H17S 8504 1.634 9.487 16.517 -0.2149 0.3386 -2.2644 34003POPC C218 8505 1.802 9.552 16.638 -0.0855 -0.1882 -0.3316 34003POPC H18R 8506 1.779 9.504 16.735 1.3052 -2.7409 -1.1655 34003POPC H18S 8507 1.772 9.659 16.643 -3.0496 -0.8982 -0.7517 34003POPC H18T 8508 1.913 9.547 16.631 -0.1184 -0.9981 -0.3391 34003POPC C33 8509 1.059 9.508 15.125 -0.0315 0.2709 -0.2872 34003POPC H3X 8510 1.084 9.420 15.062 -1.2794 -0.9462 0.8588 34003POPC H3Y 8511 0.971 9.565 15.090 0.1973 1.9335 1.6462 34003POPC C34 8512 1.009 9.443 15.260 0.1696 -0.6337 0.5686 34003POPC H4X 8513 1.068 9.354 15.288 1.2286 0.2990 1.3850 34003POPC H4Y 8514 0.915 9.388 15.237 -1.0315 0.5507 2.3793 34003POPC C35 8515 0.986 9.542 15.377 0.1075 -0.6104 -0.3819 34003POPC H5X 8516 0.968 9.646 15.343 -0.3796 0.1783 2.1049 34003POPC H5Y 8517 1.076 9.527 15.439 -0.9661 -1.0772 1.1336 34003POPC C36 8518 0.870 9.523 15.478 -0.1879 0.6232 0.1101 34003POPC H6X 8519 0.771 9.539 15.430 -0.4939 0.6299 0.7374 34003POPC H6Y 8520 0.884 9.585 15.569 1.1564 3.2346 -1.7698 34003POPC C37 8521 0.866 9.382 15.557 -0.6927 0.4407 -0.0196 34003POPC H7X 8522 0.971 9.345 15.563 -1.9288 -4.2532 -2.1055 34003POPC H7Y 8523 0.827 9.304 15.488 1.0643 0.0943 -0.6826 34003POPC C38 8524 0.789 9.384 15.687 0.0445 -0.1653 0.6577 34003POPC H8X 8525 0.751 9.282 15.704 -0.2313 -0.0798 0.5635 34003POPC H8Y 8526 0.704 9.454 15.669 0.1848 -0.2842 -0.6002 34003POPC C39 8527 0.875 9.437 15.801 -0.6786 -0.0008 -0.6024 34003POPC H9X 8528 0.915 9.537 15.773 -2.5656 0.7376 -0.7905 34003POPC H9Y 8529 0.969 9.379 15.811 -0.7346 -0.5685 -2.8228 34003POPC C310 8530 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34004POPC H14C 8563 8.225 -0.074 15.370 0.6511 -0.0330 0.6023 34004POPC C15 8564 8.265 0.245 15.246 0.0958 0.3982 0.1091 34004POPC H15A 8565 8.191 0.293 15.307 0.3947 1.3837 -0.2847 34004POPC H15B 8566 8.222 0.235 15.148 -0.0836 1.5291 0.0564 34004POPC H15C 8567 8.343 0.320 15.242 0.2434 0.4627 2.6765 34004POPC C11 8568 8.512 0.200 15.466 0.3142 0.0521 -0.0987 34004POPC H11A 8569 8.518 0.218 15.576 -0.2414 1.2368 -0.2418 34004POPC H11B 8570 8.510 0.289 15.399 -0.4090 -0.5356 -0.8711 34004POPC P 8571 8.660 -0.009 15.504 -0.5047 -0.1201 -0.2969 34004POPC O13 8572 8.801 -0.018 15.466 -0.1432 -0.1551 1.4661 34004POPC O14 8573 8.567 -0.126 15.482 -0.1636 -0.6261 -0.2445 34004POPC O12 8574 8.617 0.120 15.425 -0.1112 0.3407 0.0880 34004POPC O11 8575 8.651 0.025 15.657 0.3968 -0.3459 -0.2144 34004POPC C1 8576 8.743 0.114 15.724 -0.1391 0.4117 0.0348 34004POPC HA 8577 8.746 0.210 15.669 0.8485 0.9757 1.0297 34004POPC HB 8578 8.843 0.065 15.720 -1.2893 -2.0058 -2.2260 34004POPC C2 8579 8.684 0.139 15.863 0.6571 0.9243 -0.0666 34004POPC HS 8580 8.764 0.189 15.922 1.1811 -0.5148 0.5074 34004POPC O21 8581 8.630 0.021 15.931 -0.2148 -0.2692 -0.2815 34004POPC C21 8582 8.714 -0.065 15.975 -0.4412 -0.0906 -0.5013 34004POPC O22 8583 8.835 -0.061 15.968 0.2201 -0.4555 -0.4523 34004POPC C22 8584 8.639 -0.168 16.056 -0.6445 0.2930 0.5410 34004POPC H2R 8585 8.718 -0.221 16.115 0.5852 -0.2737 -1.5063 34004POPC H2S 8586 8.605 -0.251 15.991 0.9285 -0.4754 0.6368 34004POPC C3 8587 8.569 0.236 15.862 0.2179 -0.3383 1.1287 34004POPC HX 8588 8.477 0.190 15.820 -1.1225 2.1347 1.1376 34004POPC HY 8589 8.603 0.315 15.791 1.1155 0.9289 2.8874 34004POPC O31 8590 8.550 0.311 15.980 0.0462 0.1274 0.6269 34004POPC C31 8591 8.442 0.281 16.060 0.3544 -0.4962 -0.3427 34004POPC O32 8592 8.347 0.209 16.019 0.3241 0.1519 -0.4305 34004POPC C32 8593 8.458 0.336 16.197 -0.3509 -0.2081 -0.7415 34004POPC H2X 8594 8.486 0.443 16.185 -1.8369 0.2939 0.0515 34004POPC H2Y 8595 8.548 0.299 16.250 0.2037 1.2065 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8612 8.438 -0.102 16.778 -1.5669 0.8911 1.5274 34004POPC H8S 8613 8.347 0.043 16.782 -1.0513 4.3365 -4.2548 34004POPC C29 8614 8.561 0.069 16.764 0.2982 -0.0242 0.5861 34004POPC H91 8615 8.560 0.172 16.727 0.8616 -0.4005 -0.5534 34004POPC C210 8616 8.674 0.023 16.816 -1.6781 0.2445 -0.4430 34004POPC H101 8617 8.757 0.094 16.829 -1.2581 -0.3394 0.1258 34004POPC C211 8618 8.693 -0.117 16.868 0.2301 -0.2733 -0.1735 34004POPC H11R 8619 8.596 -0.170 16.882 -1.0158 1.3667 -2.0134 34004POPC H11S 8620 8.755 -0.111 16.960 2.3100 -0.7215 -1.4882 34004POPC C212 8621 8.763 -0.212 16.768 0.1126 0.8369 -0.2455 34004POPC H12R 8622 8.775 -0.172 16.666 0.0872 2.3996 0.3382 34004POPC H12S 8623 8.711 -0.309 16.758 -0.4498 1.1420 -0.2896 34004POPC C213 8624 8.904 -0.239 16.832 0.3717 0.0434 0.5916 34004POPC H13R 8625 8.887 -0.257 16.940 -0.1277 2.4412 0.9713 34004POPC H13S 8626 8.961 -0.144 16.824 1.7589 -0.9250 -2.7943 34004POPC C214 8627 8.996 -0.346 16.766 0.2407 -0.4359 -0.5176 34004POPC H14R 8628 9.008 -0.328 16.657 1.5046 -3.6507 -1.0267 34004POPC H14S 8629 8.934 -0.438 16.767 -0.4291 0.0032 -0.8362 34004POPC C215 8630 9.127 -0.370 16.839 -0.2598 0.2313 0.4624 34004POPC H15R 8631 9.120 -0.381 16.950 1.8980 0.4387 0.6439 34004POPC H15S 8632 9.189 -0.281 16.817 -0.1253 -0.5777 -2.9941 34004POPC C216 8633 9.204 -0.499 16.784 -0.2611 -0.1768 -1.0959 34004POPC H16R 8634 9.207 -0.482 16.674 2.4250 -0.1060 -1.0836 34004POPC H16S 8635 9.139 -0.586 16.806 1.1905 -0.9376 0.4208 34004POPC C217 8636 9.338 -0.539 16.846 0.5825 1.0178 0.1352 34004POPC H17R 8637 9.377 -0.462 16.916 2.2587 1.5554 -1.3147 34004POPC H17S 8638 9.418 -0.556 16.770 -0.5665 -1.1058 -0.6785 34004POPC C218 8639 9.340 -0.658 16.941 -0.2257 0.5205 0.6432 34004POPC H18R 8640 9.441 -0.686 16.979 -0.5873 -1.1067 0.4773 34004POPC H18S 8641 9.304 -0.748 16.887 -1.7665 2.5552 -1.9568 34004POPC H18T 8642 9.265 -0.637 17.020 -0.2449 0.2722 0.6926 34004POPC C33 8643 8.336 0.315 16.282 -0.1996 0.2916 -0.4552 34004POPC H3X 8644 8.334 0.211 16.322 3.5361 -0.8852 -2.7432 34004POPC H3Y 8645 8.244 0.334 16.223 -0.4173 -0.1822 -0.2788 34004POPC C34 8646 8.324 0.392 16.420 -0.0154 0.1532 -0.3566 34004POPC H4X 8647 8.300 0.497 16.392 1.5987 0.2884 -1.3677 34004POPC H4Y 8648 8.421 0.408 16.473 0.0882 -0.8768 -0.2076 34004POPC C35 8649 8.207 0.341 16.510 -0.0998 0.1623 0.6488 34004POPC H5X 8650 8.202 0.230 16.508 -3.1773 0.2101 -1.7570 34004POPC H5Y 8651 8.113 0.366 16.456 0.3053 -1.9444 -1.1813 34004POPC C36 8652 8.211 0.402 16.648 0.3109 0.3450 0.2724 34004POPC H6X 8653 8.117 0.374 16.701 -0.5540 3.0429 0.3138 34004POPC H6Y 8654 8.195 0.511 16.636 -0.4608 0.5250 2.4856 34004POPC C37 8655 8.328 0.369 16.740 -0.3941 0.4750 0.6764 34004POPC H7X 8656 8.433 0.381 16.705 -0.3196 -0.6592 0.4659 34004POPC H7Y 8657 8.307 0.260 16.749 -0.7335 0.4233 -0.5126 34004POPC C38 8658 8.310 0.435 16.874 0.2293 0.5411 0.2893 34004POPC H8X 8659 8.350 0.379 16.961 -0.0570 1.4474 1.0115 34004POPC H8Y 8660 8.200 0.442 16.882 0.0263 -1.0651 -0.5441 34004POPC C39 8661 8.387 0.567 16.889 -0.2443 -0.1718 0.2814 34004POPC H9X 8662 8.367 0.638 16.806 -0.8515 1.6512 1.9117 34004POPC H9Y 8663 8.495 0.547 16.875 -0.4030 0.0818 -1.4992 34004POPC C310 8664 8.363 0.640 17.027 0.7938 -0.0038 0.8665 34004POPC H10X 8665 8.390 0.574 17.112 -0.3808 -1.3772 0.2159 34004POPC H10Y 8666 8.254 0.650 17.044 0.7966 -1.6176 2.0182 34004POPC C311 8667 8.432 0.773 17.046 -0.2479 -0.3983 -0.2428 34004POPC H11X 8668 8.394 0.852 16.978 0.2622 -1.4494 -1.8072 34004POPC H11Y 8669 8.540 0.753 17.033 -0.2666 -2.7942 2.2977 34004POPC C312 8670 8.417 0.823 17.190 0.5933 0.2701 0.5760 34004POPC H12X 8671 8.466 0.739 17.245 0.5731 -0.8061 -1.0079 34004POPC H12Y 8672 8.309 0.825 17.216 0.3926 0.3576 -0.2574 34004POPC C313 8673 8.483 0.960 17.220 0.3365 0.2920 -0.5848 34004POPC H13X 8674 8.428 1.037 17.162 0.5487 0.0814 -1.0740 34004POPC H13Y 8675 8.587 0.960 17.181 1.1423 -0.2855 1.4246 34004POPC C314 8676 8.488 0.987 17.374 0.1202 0.8042 0.5020 34004POPC H14X 8677 8.547 0.902 17.416 -2.5021 -1.4710 -0.0667 34004POPC H14Y 8678 8.384 0.990 17.412 -0.8409 -1.2331 -1.6800 34004POPC C315 8679 8.555 1.113 17.408 -0.5222 0.2047 0.4551 34004POPC H15X 8680 8.522 1.207 17.358 -0.1707 1.2068 2.0458 34004POPC H15Y 8681 8.662 1.102 17.378 -0.8453 0.4743 -0.8933 34004POPC C316 8682 8.557 1.121 17.556 0.1817 -0.4684 0.2385 34004POPC H16X 8683 8.604 1.210 17.601 -2.3832 1.0012 0.2181 34004POPC H16Y 8684 8.605 1.029 17.595 0.7204 -0.1041 0.4506 34004POPC H16Z 8685 8.457 1.117 17.605 1.5721 2.4373 3.7157 34005POPC N 8686 0.343 2.419 14.934 0.3783 -0.0627 0.7514 34005POPC C12 8687 0.477 2.387 15.000 -0.9731 0.4919 0.6388 34005POPC H12A 8688 0.502 2.468 15.067 0.5560 0.0288 0.6855 34005POPC H12B 8689 0.551 2.378 14.922 -0.1796 -0.2469 1.4473 34005POPC C13 8690 0.231 2.415 15.029 0.1726 0.2876 -0.7660 34005POPC H13A 8691 0.135 2.424 14.981 -1.1123 -1.6422 1.2416 34005POPC H13B 8692 0.218 2.321 15.080 -1.6383 2.0107 2.3189 34005POPC H13C 8693 0.238 2.492 15.105 -0.6060 0.4396 -0.8452 34005POPC C14 8694 0.342 2.554 14.867 -0.2250 0.2204 0.0686 34005POPC H14A 8695 0.430 2.560 14.805 -1.4897 1.5870 -1.6897 34005POPC H14B 8696 0.256 2.578 14.806 1.7843 0.0852 -2.9868 34005POPC H14C 8697 0.337 2.634 14.941 0.4017 2.0674 -1.7857 34005POPC C15 8698 0.321 2.309 14.836 -0.1815 0.0062 0.1105 34005POPC H15A 8699 0.231 2.338 14.784 0.5124 1.7264 -0.2016 34005POPC H15B 8700 0.303 2.213 14.883 -0.5128 -0.6926 -1.3845 34005POPC H15C 8701 0.403 2.299 14.767 2.4398 -1.3513 3.1652 34005POPC C11 8702 0.473 2.257 15.082 0.2299 0.1898 0.1389 34005POPC H11A 8703 0.392 2.261 15.158 0.2750 -2.1685 0.3754 34005POPC H11B 8704 0.570 2.260 15.137 0.5989 -2.1964 -0.2754 34005POPC P 8705 0.573 2.072 14.939 0.1634 0.5214 0.3356 34005POPC O13 8706 0.653 2.179 14.880 -0.6833 0.0767 -0.3461 34005POPC O14 8707 0.525 1.955 14.857 -0.8830 0.1062 0.0475 34005POPC O12 8708 0.449 2.137 15.006 0.2223 -0.1779 -0.1060 34005POPC O11 8709 0.655 2.005 15.054 -0.3435 0.1567 -0.2090 34005POPC C1 8710 0.602 1.916 15.152 -0.1009 -0.3531 0.3023 34005POPC HA 8711 0.680 1.842 15.183 0.5520 0.3082 0.2669 34005POPC HB 8712 0.527 1.851 15.102 0.1432 -1.6523 1.5490 34005POPC C2 8713 0.543 1.980 15.276 0.4552 0.1176 0.0212 34005POPC HS 8714 0.464 2.045 15.232 -0.1047 -1.7393 -1.9052 34005POPC O21 8715 0.654 2.044 15.342 0.2507 0.2466 0.6894 34005POPC C21 8716 0.607 2.144 15.418 0.3217 0.8588 0.0051 34005POPC O22 8717 0.494 2.176 15.425 0.1482 -0.4912 0.4917 34005POPC C22 8718 0.732 2.207 15.489 1.1181 -0.0210 0.3423 34005POPC H2R 8719 0.749 2.303 15.437 -1.8006 0.1442 -0.4941 34005POPC H2S 8720 0.827 2.152 15.474 0.4708 -1.0703 -0.0824 34005POPC C3 8721 0.483 1.866 15.369 -0.2815 0.0724 0.3652 34005POPC HX 8722 0.571 1.804 15.397 -0.8470 -0.7704 0.3163 34005POPC HY 8723 0.415 1.798 15.314 0.3720 1.4979 -2.4251 34005POPC O31 8724 0.422 1.912 15.488 -0.1158 -0.0373 -0.2506 34005POPC C31 8725 0.305 1.972 15.462 -0.9065 -0.0056 0.1935 34005POPC O32 8726 0.243 1.971 15.354 0.0161 -0.2405 -0.5709 34005POPC C32 8727 0.260 2.045 15.591 0.2166 -0.1419 -0.9537 34005POPC H2X 8728 0.347 2.078 15.652 -1.1870 1.0096 0.5278 34005POPC H2Y 8729 0.197 1.975 15.650 3.2145 -0.9012 1.6388 34005POPC C23 8730 0.710 2.222 15.642 -0.1425 0.9190 -0.1494 34005POPC H3R 8731 0.623 2.290 15.641 0.7170 2.0416 -0.5050 34005POPC H3S 8732 0.800 2.274 15.683 0.5539 0.2636 -0.8121 34005POPC C24 8733 0.692 2.091 15.718 0.0625 0.2173 -0.1753 34005POPC H4R 8734 0.793 2.046 15.706 1.0041 1.8214 1.1676 34005POPC H4S 8735 0.612 2.024 15.680 -0.4270 -0.2089 1.5135 34005POPC C25 8736 0.659 2.114 15.864 0.3764 -0.2753 0.2670 34005POPC H5R 8737 0.724 2.190 15.914 -0.5956 0.8502 -0.1210 34005POPC H5S 8738 0.677 2.017 15.915 3.7281 0.9438 1.6865 34005POPC C26 8739 0.509 2.144 15.879 -0.5184 -0.1106 -0.3086 34005POPC H6R 8740 0.445 2.065 15.834 -0.7919 0.2424 -0.5439 34005POPC H6S 8741 0.487 2.239 15.827 0.1448 0.4028 0.3248 34005POPC C27 8742 0.461 2.164 16.026 0.1112 0.0432 -0.4420 34005POPC H7R 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C38 8792 -0.174 2.133 16.105 -0.3087 -0.7003 0.8317 34005POPC H8X 8793 -0.260 2.202 16.088 -0.7622 -0.9345 2.0532 34005POPC H8Y 8794 -0.099 2.191 16.162 -1.3321 -0.1882 1.7085 34005POPC C39 8795 -0.221 2.014 16.184 0.5093 -0.0700 -0.1355 34005POPC H9X 8796 -0.151 1.929 16.169 0.3396 -0.2519 0.0917 34005POPC H9Y 8797 -0.325 1.991 16.151 -0.1705 1.1006 1.0949 34005POPC C310 8798 -0.220 2.047 16.334 -0.1167 0.6106 0.5219 34005POPC H10X 8799 -0.266 2.146 16.351 2.2668 1.7677 0.6802 34005POPC H10Y 8800 -0.115 2.069 16.362 0.8179 -0.5163 -1.7826 34005POPC C311 8801 -0.262 1.924 16.431 0.3789 -0.8104 0.3273 34005POPC H11X 8802 -0.216 1.834 16.384 -0.1952 -0.6941 -0.4803 34005POPC H11Y 8803 -0.373 1.922 16.419 0.1610 -0.4172 2.0106 34005POPC C312 8804 -0.222 1.943 16.576 -0.2284 -0.1638 -0.8240 34005POPC H12X 8805 -0.256 2.046 16.600 -0.8845 -0.2634 -1.3078 34005POPC H12Y 8806 -0.113 1.955 16.593 -0.5968 -0.2888 2.2249 34005POPC C313 8807 -0.288 1.854 16.683 -0.2372 0.5450 -0.5101 34005POPC H13X 8808 -0.398 1.843 16.676 -0.1955 -0.5642 0.2670 34005POPC H13Y 8809 -0.244 1.896 16.776 2.1999 -0.3866 -1.1648 34005POPC C314 8810 -0.249 1.711 16.661 -0.4687 1.2184 -0.1818 34005POPC H14X 8811 -0.142 1.697 16.686 -0.8372 -0.6143 0.4968 34005POPC H14Y 8812 -0.266 1.683 16.555 -0.0435 1.7432 -0.3963 34005POPC C315 8813 -0.329 1.600 16.734 0.1926 -0.4349 0.6272 34005POPC H15X 8814 -0.274 1.505 16.719 0.8463 -0.0590 0.6010 34005POPC H15Y 8815 -0.428 1.584 16.685 -0.6634 -1.3709 2.5582 34005POPC C316 8816 -0.333 1.632 16.881 -0.2760 -0.2953 -0.3077 34005POPC H16X 8817 -0.231 1.617 16.922 -0.3362 1.3487 0.5230 34005POPC H16Y 8818 -0.406 1.562 16.928 -1.2495 1.4656 0.9368 34005POPC H16Z 8819 -0.363 1.738 16.895 1.1483 -0.0764 1.5446 34006POPC N 8820 2.665 1.200 14.814 -0.5690 -1.4960 0.7360 34006POPC C12 8821 2.615 1.319 14.894 -0.0088 1.1151 0.6289 34006POPC H12A 8822 2.581 1.394 14.825 1.2166 0.3214 -0.9091 34006POPC H12B 8823 2.699 1.354 14.953 -0.1273 4.9103 -1.1896 34006POPC C13 8824 2.736 1.107 14.906 -0.5098 0.2339 -0.0579 34006POPC H13A 8825 2.815 1.158 14.959 -2.0755 0.1478 2.5181 34006POPC H13B 8826 2.671 1.065 14.981 -1.5674 2.3463 0.2721 34006POPC H13C 8827 2.781 1.022 14.857 2.4226 -1.0108 4.2439 34006POPC C14 8828 2.559 1.148 14.727 -0.0373 0.2548 0.2623 34006POPC H14A 8829 2.542 1.211 14.640 0.0620 0.9879 0.7689 34006POPC H14B 8830 2.587 1.049 14.694 0.9924 0.3893 0.7051 34006POPC H14C 8831 2.461 1.149 14.773 -1.3415 0.6979 -2.3205 34006POPC C15 8832 2.773 1.251 14.722 -0.3702 -0.3027 -0.1552 34006POPC H15A 8833 2.865 1.280 14.771 -0.4637 -2.0240 1.1440 34006POPC H15B 8834 2.741 1.326 14.651 0.2759 -0.5223 -0.6905 34006POPC H15C 8835 2.801 1.169 14.657 -1.2491 -0.6518 -0.1031 34006POPC C11 8836 2.496 1.299 14.996 -0.0442 -0.6212 -0.0474 34006POPC H11A 8837 2.492 1.397 15.048 0.1100 0.6213 -2.2153 34006POPC H11B 8838 2.525 1.213 15.060 0.8200 -0.0426 0.3703 34006POPC P 8839 2.304 1.408 14.861 -0.5842 -0.3565 0.0646 34006POPC O13 8840 2.257 1.386 14.718 0.7871 -0.0062 0.1063 34006POPC O14 8841 2.403 1.519 14.876 -0.0454 0.5455 0.1415 34006POPC O12 8842 2.377 1.277 14.915 -0.2482 0.1310 -0.3878 34006POPC O11 8843 2.179 1.433 14.952 -0.2060 0.2344 0.7527 34006POPC C1 8844 2.106 1.323 15.004 0.3609 -0.0449 0.4313 34006POPC HA 8845 2.178 1.269 15.069 1.0079 0.0821 -0.1692 34006POPC HB 8846 2.070 1.242 14.937 1.7176 -1.8209 1.7393 34006POPC C2 8847 1.971 1.361 15.080 -0.2447 -1.0321 -0.2053 34006POPC HS 8848 1.925 1.439 15.016 0.9408 -1.3303 -1.4569 34006POPC O21 8849 2.003 1.425 15.205 0.3798 0.8008 0.8220 34006POPC C21 8850 1.907 1.479 15.281 -0.0962 0.4806 0.6783 34006POPC O22 8851 1.789 1.481 15.262 -0.2185 0.2133 -0.1581 34006POPC C22 8852 1.986 1.559 15.380 -0.8980 -0.9160 -0.2822 34006POPC H2R 8853 1.993 1.661 15.337 0.1942 -0.5273 0.7590 34006POPC H2S 8854 2.090 1.520 15.382 0.6082 2.6398 -1.5783 34006POPC C3 8855 1.876 1.249 15.091 0.0395 0.1327 -0.1094 34006POPC HX 8856 1.847 1.220 14.988 -1.7336 -4.5321 1.4629 34006POPC HY 8857 1.783 1.280 15.143 0.4951 -0.0441 0.8469 34006POPC O31 8858 1.952 1.138 15.149 0.0749 -0.0532 0.4519 34006POPC C31 8859 1.922 1.104 15.274 0.5258 0.1386 0.2385 34006POPC O32 8860 1.833 1.150 15.341 -1.0782 -0.1508 0.6602 34006POPC C32 8861 2.010 0.983 15.303 -0.4112 0.1096 -0.0071 34006POPC H2X 8862 2.118 1.007 15.301 -0.1479 -0.8218 1.3369 34006POPC H2Y 8863 1.989 0.908 15.224 2.5880 -3.2805 2.1430 34006POPC C23 8864 1.931 1.569 15.531 0.5180 -0.3483 -0.1119 34006POPC H3R 8865 1.834 1.516 15.525 0.5143 -0.4004 0.4414 34006POPC H3S 8866 1.912 1.676 15.553 0.7292 -0.4201 0.4349 34006POPC C24 8867 2.032 1.508 15.635 -0.2422 0.0177 0.7543 34006POPC H4R 8868 1.980 1.527 15.731 0.9928 -0.6355 1.5759 34006POPC H4S 8869 2.123 1.571 15.642 1.3742 -2.3556 2.4626 34006POPC C25 8870 2.067 1.364 15.608 -0.1192 0.6906 -0.0657 34006POPC H5R 8871 2.157 1.344 15.671 -1.2980 -2.8686 0.7270 34006POPC H5S 8872 2.083 1.347 15.499 -2.2764 2.9469 -0.8393 34006POPC C26 8873 1.964 1.264 15.658 -0.0437 -0.2125 -0.7321 34006POPC H6R 8874 2.016 1.167 15.641 2.1086 0.6062 0.6977 34006POPC H6S 8875 1.867 1.266 15.605 0.0515 -1.0979 -0.9548 34006POPC C27 8876 1.943 1.268 15.814 0.4229 -0.0978 -0.7950 34006POPC H7R 8877 1.871 1.185 15.828 -1.0997 1.0322 -1.6044 34006POPC H7S 8878 1.894 1.364 15.843 1.1046 0.0335 -0.0184 34006POPC C28 8879 2.063 1.244 15.893 -0.0473 0.5263 0.2686 34006POPC H8R 8880 2.142 1.321 15.876 -0.6489 1.1207 0.1410 34006POPC H8S 8881 2.110 1.149 15.860 1.7638 0.2083 3.3394 34006POPC C29 8882 2.031 1.236 16.039 0.1522 0.5057 -0.3249 34006POPC H91 8883 1.973 1.145 16.062 0.9569 0.3010 0.9504 34006POPC C210 8884 2.069 1.317 16.137 -0.0851 -0.4087 -0.5127 34006POPC H101 8885 2.022 1.296 16.235 -0.5877 1.0214 -0.4241 34006POPC C211 8886 2.152 1.441 16.133 0.1250 0.5699 -0.3206 34006POPC H11R 8887 2.098 1.514 16.196 0.0247 -0.7182 1.1358 34006POPC H11S 8888 2.163 1.485 16.031 -0.9044 1.1052 -0.2194 34006POPC C212 8889 2.289 1.428 16.197 0.6358 0.0633 -1.4940 34006POPC H12R 8890 2.288 1.400 16.305 0.7592 -1.2472 -1.8108 34006POPC H12S 8891 2.346 1.521 16.174 -0.0280 0.2397 -2.4939 34006POPC C213 8892 2.366 1.311 16.125 -0.1851 0.2862 -0.1016 34006POPC H13R 8893 2.355 1.328 16.016 -1.3124 2.5221 0.2899 34006POPC H13S 8894 2.322 1.211 16.143 -0.4316 0.6897 1.8343 34006POPC C214 8895 2.514 1.314 16.163 -0.3164 0.0218 0.1494 34006POPC H14R 8896 2.557 1.414 16.138 1.8037 -1.1298 -1.0767 34006POPC H14S 8897 2.567 1.239 16.102 -0.5853 -0.9149 1.0326 34006POPC C215 8898 2.553 1.299 16.313 0.0594 1.0179 -0.9630 34006POPC H15R 8899 2.558 1.189 16.329 3.4863 1.2204 0.2042 34006POPC H15S 8900 2.479 1.349 16.380 2.7026 2.5905 0.9953 34006POPC C216 8901 2.699 1.358 16.333 -0.7360 -0.0488 -1.2878 34006POPC H16R 8902 2.700 1.463 16.297 -0.3120 0.3336 -0.1851 34006POPC H16S 8903 2.759 1.279 16.282 -0.7085 -1.3791 0.6964 34006POPC C217 8904 2.743 1.355 16.480 0.1740 0.4676 0.4012 34006POPC H17R 8905 2.658 1.391 16.541 -0.6681 -2.7789 1.3357 34006POPC H17S 8906 2.828 1.427 16.489 -0.0741 0.9512 -0.8564 34006POPC C218 8907 2.786 1.211 16.525 0.0458 -0.1147 -0.4688 34006POPC H18R 8908 2.829 1.156 16.439 0.4049 1.9683 -1.6929 34006POPC H18S 8909 2.694 1.155 16.552 -0.8969 1.9953 0.9926 34006POPC H18T 8910 2.859 1.219 16.609 0.1231 3.0045 -0.7094 34006POPC C33 8911 1.980 0.912 15.440 0.2546 0.4025 -0.5617 34006POPC H3X 8912 2.006 0.977 15.527 0.7356 -1.4742 0.7750 34006POPC H3Y 8913 2.052 0.827 15.442 -0.1761 0.0305 -0.8725 34006POPC C34 8914 1.830 0.865 15.458 -0.2621 -0.4643 -0.0397 34006POPC H4X 8915 1.793 0.797 15.379 -3.6325 0.1282 0.8400 34006POPC H4Y 8916 1.756 0.948 15.463 -1.1642 -1.2564 0.0599 34006POPC C35 8917 1.807 0.791 15.595 -0.6620 0.4915 -0.3510 34006POPC H5X 8918 1.876 0.705 15.607 0.0919 0.7470 -2.4368 34006POPC H5Y 8919 1.704 0.749 15.593 -1.5004 2.3958 -0.0680 34006POPC C36 8920 1.789 0.888 15.709 -0.0281 0.0124 -0.2767 34006POPC H6X 8921 1.689 0.936 15.703 1.1530 2.6053 -0.4668 34006POPC H6Y 8922 1.864 0.970 15.708 0.1568 -0.1587 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H12X 8939 1.904 0.865 16.410 0.5558 -0.4614 -1.3377 34006POPC H12Y 8940 1.819 0.711 16.357 1.8781 -0.7453 1.4369 34006POPC C313 8941 1.785 0.773 16.562 0.4870 -0.4637 -0.7518 34006POPC H13X 8942 1.768 0.869 16.616 0.6030 -0.9378 0.1438 34006POPC H13Y 8943 1.881 0.738 16.604 -0.2169 -0.5766 0.8135 34006POPC C314 8944 1.681 0.671 16.599 0.2670 0.0339 0.3399 34006POPC H14X 8945 1.577 0.706 16.583 0.3461 0.6777 1.1826 34006POPC H14Y 8946 1.692 0.662 16.709 -1.4915 -0.3982 0.5192 34006POPC C315 8947 1.697 0.533 16.541 0.2792 -0.1381 -0.4684 34006POPC H15X 8948 1.666 0.518 16.435 -0.6248 0.1288 -0.2544 34006POPC H15Y 8949 1.625 0.475 16.603 -0.1194 0.6264 -0.2019 34006POPC C316 8950 1.833 0.469 16.561 -0.4542 0.3499 0.5922 34006POPC H16X 8951 1.827 0.361 16.535 -0.5194 0.7682 -1.3234 34006POPC H16Y 8952 1.878 0.476 16.662 -0.3110 -3.6608 0.9575 34006POPC H16Z 8953 1.901 0.510 16.483 1.3023 -2.9620 0.1612 34007POPC N 8954 0.969 9.412 14.587 -0.5102 -0.1240 0.3602 34007POPC C12 8955 0.850 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0.343 9.891 16.253 1.6069 -0.4719 -1.9392 34007POPC H11S 9022 0.452 10.002 16.334 -0.2942 0.5825 -1.2234 34007POPC C212 9023 0.405 9.840 16.466 0.0344 0.2938 0.2688 34007POPC H12R 9024 0.382 9.731 16.467 -1.1286 0.4883 2.5586 34007POPC H12S 9025 0.314 9.890 16.506 -0.7148 -1.6151 1.0927 34007POPC C213 9026 0.520 9.870 16.568 0.3731 -0.0629 -0.6879 34007POPC H13R 9027 0.518 9.980 16.584 -0.6112 -0.0194 -1.0667 34007POPC H13S 9028 0.615 9.825 16.532 -0.5424 -0.5783 -2.5459 34007POPC C214 9029 0.489 9.781 16.691 -0.2276 0.1468 0.0358 34007POPC H14R 9030 0.521 9.679 16.663 0.6174 0.8989 -1.9307 34007POPC H14S 9031 0.380 9.767 16.706 -0.1724 -2.0221 -1.2727 34007POPC C215 9032 0.574 9.820 16.814 0.2224 -0.1905 0.1640 34007POPC H15R 9033 0.675 9.832 16.769 0.2247 -0.3788 0.1199 34007POPC H15S 9034 0.569 9.742 16.892 -0.9478 -0.7384 -0.4315 34007POPC C216 9035 0.530 9.953 16.870 -0.2401 0.5026 0.9311 34007POPC H16R 9036 0.567 10.023 16.793 1.1638 -3.5255 -2.4564 34007POPC H16S 9037 0.587 9.977 16.962 -1.0213 -0.7288 1.7658 34007POPC C217 9038 0.377 9.958 16.893 -0.4769 -0.2718 0.5470 34007POPC H17R 9039 0.327 9.863 16.924 0.5164 -0.7955 0.6068 34007POPC H17S 9040 0.322 9.994 16.804 -2.1821 -1.4481 1.0837 34007POPC C218 9041 0.341 10.067 16.993 -0.0467 -0.3161 -0.1055 34007POPC H18R 9042 0.406 10.156 16.980 2.4594 -1.9090 0.7063 34007POPC H18S 9043 0.365 10.036 17.097 -0.3176 0.1159 0.0907 34007POPC H18T 9044 0.233 10.088 16.980 -0.0520 -0.0874 0.2833 34007POPC C33 9045 1.061 8.936 15.244 -0.2586 0.0906 -0.4312 34007POPC H3X 9046 1.161 8.968 15.281 -0.4319 0.0653 0.0566 34007POPC H3Y 9047 1.069 8.854 15.170 -0.3560 -0.8827 0.6237 34007POPC C34 9048 1.004 8.856 15.371 0.6961 0.1849 0.1455 34007POPC H4X 9049 1.079 8.774 15.370 1.5814 0.9605 1.0939 34007POPC H4Y 9050 0.905 8.810 15.347 1.2645 0.8829 -4.5864 34007POPC C35 9051 0.994 8.942 15.491 0.6185 0.2981 0.0720 34007POPC H5X 9052 0.907 9.009 15.481 0.2933 0.5253 3.3961 34007POPC H5Y 9053 1.088 9.001 15.498 0.8314 0.0410 -0.5320 34007POPC C36 9054 0.986 8.859 15.614 0.0534 -0.3944 0.2325 34007POPC H6X 9055 1.082 8.805 15.632 0.5441 1.0037 2.2152 34007POPC H6Y 9056 0.896 8.795 15.604 1.0636 -1.6600 -1.0844 34007POPC C37 9057 0.955 8.934 15.749 0.0570 0.1810 -0.8149 34007POPC H7X 9058 0.947 8.851 15.822 -1.6443 0.2206 -0.9211 34007POPC H7Y 9059 0.855 8.983 15.741 -0.1969 -0.1262 0.3689 34007POPC C38 9060 1.072 9.034 15.766 -0.2284 0.3848 -0.6343 34007POPC H8X 9061 1.066 9.121 15.698 -1.1613 2.9308 2.4801 34007POPC H8Y 9062 1.166 8.979 15.748 -0.3173 -0.9339 2.3337 34007POPC C39 9063 1.055 9.094 15.910 0.5666 -0.0767 -0.3814 34007POPC H9X 9064 1.017 9.015 15.978 -2.5530 2.8533 1.6118 34007POPC H9Y 9065 0.977 9.172 15.895 1.0606 0.1436 -1.9585 34007POPC C310 9066 1.179 9.152 15.978 0.4965 -0.2677 0.4287 34007POPC H10X 9067 1.212 9.225 15.901 -1.8207 1.3296 0.8685 34007POPC H10Y 9068 1.262 9.078 15.984 1.2101 0.3843 -0.9206 34007POPC C311 9069 1.148 9.233 16.104 0.1743 0.0300 0.0682 34007POPC H11X 9070 1.078 9.175 16.168 -1.6915 0.2741 -1.6649 34007POPC H11Y 9071 1.089 9.323 16.079 -2.3611 -1.1646 1.3782 34007POPC C312 9072 1.266 9.262 16.198 -0.2084 -0.2784 0.5283 34007POPC H12X 9073 1.342 9.331 16.155 -0.8107 1.0488 1.5358 34007POPC H12Y 9074 1.318 9.165 16.207 0.8941 0.3128 0.6557 34007POPC C313 9075 1.228 9.317 16.338 0.7220 0.5491 0.0377 34007POPC H13X 9076 1.153 9.248 16.383 0.9729 -0.0636 -0.4810 34007POPC H13Y 9077 1.164 9.407 16.319 -1.4829 -1.2873 -1.7732 34007POPC C314 9078 1.347 9.354 16.426 0.3044 -0.0143 0.0410 34007POPC H14X 9079 1.404 9.437 16.380 0.8182 -0.0963 0.5202 34007POPC H14Y 9080 1.409 9.263 16.424 1.1811 0.5815 -0.5723 34007POPC C315 9081 1.305 9.409 16.565 -0.8925 0.6256 -0.7851 34007POPC H15X 9082 1.212 9.469 16.554 -1.2287 -0.2400 -3.5112 34007POPC H15Y 9083 1.378 9.487 16.593 -0.6823 0.1629 -0.0066 34007POPC C316 9084 1.287 9.293 16.660 -0.5794 -0.7344 0.3236 34007POPC H16X 9085 1.377 9.228 16.656 -0.0931 -0.0192 -1.0351 34007POPC H16Y 9086 1.198 9.235 16.630 0.3080 -1.3922 -1.1775 34007POPC H16Z 9087 1.278 9.321 16.767 2.2504 -2.8648 1.2576 34008POPC N 9088 11.406 8.676 14.385 0.7515 -0.6563 0.0102 34008POPC C12 9089 11.477 8.674 14.518 -0.1854 0.0547 -0.0388 34008POPC H12A 9090 11.571 8.723 14.498 -0.9390 1.3221 -0.6406 34008POPC H12B 9091 11.515 8.575 14.540 3.0717 0.9470 -1.0384 34008POPC C13 9092 11.284 8.590 14.378 0.0153 0.4729 0.1519 34008POPC H13A 9093 11.210 8.618 14.305 0.0507 0.8379 0.2534 34008POPC H13B 9094 11.304 8.484 14.368 -1.1878 -0.0589 2.5739 34008POPC H13C 9095 11.237 8.591 14.475 -1.2489 1.3005 -0.4426 34008POPC C14 9096 11.366 8.814 14.337 -0.4372 0.4717 0.0671 34008POPC H14A 9097 11.308 8.796 14.248 2.5516 0.4838 -2.0674 34008POPC H14B 9098 11.316 8.873 14.412 -1.4780 -0.1643 -0.1121 34008POPC H14C 9099 11.445 8.878 14.300 -1.2934 1.2986 -0.3711 34008POPC C15 9100 11.495 8.620 14.276 -0.1567 -0.3930 -0.1503 34008POPC H15A 9101 11.568 8.694 14.248 0.0871 -0.2157 0.9135 34008POPC H15B 9102 11.427 8.595 14.195 -0.5327 0.1801 -0.0183 34008POPC H15C 9103 11.541 8.529 14.313 2.8674 1.7315 1.7461 34008POPC C11 9104 11.413 8.743 14.638 -0.5498 -0.2539 -0.1002 34008POPC H11A 9105 11.395 8.850 14.612 1.0169 -0.1566 -0.9369 34008POPC H11B 9106 11.488 8.749 14.719 -0.5485 1.2648 -0.1861 34008POPC P 9107 11.291 8.562 14.788 0.1055 -0.4723 -0.1149 34008POPC O13 9108 11.422 8.495 14.796 -0.4267 0.0924 -0.1694 34008POPC O14 9109 11.186 8.466 14.757 -0.1382 0.2493 0.3553 34008POPC O12 9110 11.296 8.678 14.682 -0.0620 -0.3603 -0.0362 34008POPC O11 9111 11.261 8.634 14.928 0.1969 0.4781 -0.3789 34008POPC C1 9112 11.334 8.747 14.970 -0.8217 -0.6069 -0.0096 34008POPC HA 9113 11.266 8.806 15.035 -2.2983 -1.1277 -1.0027 34008POPC HB 9114 11.359 8.817 14.888 -3.3335 -1.4536 -1.6412 34008POPC C2 9115 11.480 8.716 15.032 0.3381 0.1435 0.0341 34008POPC HS 9116 11.550 8.699 14.948 -0.7948 1.7085 -1.2880 34008POPC O21 9117 11.477 8.599 15.112 -0.1684 -0.8497 -0.2415 34008POPC C21 9118 11.596 8.566 15.154 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10.519 2.123 16.672 0.7083 0.1818 0.9166 34009POPC C314 9346 10.446 2.045 16.863 -0.2708 -0.1721 0.1805 34009POPC H14X 9347 10.431 1.955 16.800 1.0584 0.4507 -1.0745 34009POPC H14Y 9348 10.358 2.074 16.924 0.6081 -0.6252 1.7225 34009POPC C315 9349 10.560 2.021 16.962 0.0849 0.4484 -0.5838 34009POPC H15X 9350 10.571 2.105 17.035 2.7743 0.0808 -0.4391 34009POPC H15Y 9351 10.663 2.024 16.919 -0.0126 -0.1122 -0.8627 34009POPC C316 9352 10.541 1.884 17.040 0.6161 0.6214 0.4022 34009POPC H16X 9353 10.608 1.882 17.129 -0.3216 -1.0089 1.1184 34009POPC H16Y 9354 10.561 1.802 16.969 -2.9512 -0.4460 0.4419 34009POPC H16Z 9355 10.437 1.875 17.076 1.8100 -0.9549 3.9400 34010POPC N 9356 10.139 9.350 14.749 -0.4129 0.3059 -0.3506 34010POPC C12 9357 10.231 9.372 14.876 0.2017 0.4793 0.2428 34010POPC H12A 9358 10.334 9.385 14.846 -0.0439 0.0035 -0.8474 34010POPC H12B 9359 10.243 9.279 14.931 -1.4347 0.5659 0.7792 34010POPC C13 9360 10.153 9.460 14.650 -0.6967 -0.1791 -0.4336 34010POPC H13A 9361 10.235 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34010POPC O31 9394 10.474 9.470 15.426 -0.0958 -0.7346 0.1344 34010POPC C31 9395 10.415 9.358 15.413 -0.1023 0.3023 0.2483 34010POPC O32 9396 10.386 9.309 15.302 -0.6303 0.1486 -0.1561 34010POPC C32 9397 10.419 9.280 15.547 -0.4342 0.0448 0.4129 34010POPC H2X 9398 10.448 9.346 15.632 -0.1829 -1.1224 1.2723 34010POPC H2Y 9399 10.493 9.198 15.534 -1.3038 -0.6849 -0.0247 34010POPC C23 9400 10.215 9.761 15.723 -0.1806 -0.3656 -0.2459 34010POPC H3R 9401 10.177 9.659 15.745 2.1466 -1.2404 -0.0250 34010POPC H3S 9402 10.165 9.835 15.788 -0.0656 -1.1205 0.7209 34010POPC C24 9403 10.361 9.767 15.771 0.1277 -0.3785 0.4439 34010POPC H4R 9404 10.390 9.875 15.772 -2.7542 0.5725 -2.0028 34010POPC H4S 9405 10.426 9.710 15.702 0.0637 0.4019 -0.2884 34010POPC C25 9406 10.392 9.706 15.911 0.1401 -0.6345 0.8209 34010POPC H5R 9407 10.326 9.616 15.914 -1.4284 0.4240 -0.2019 34010POPC H5S 9408 10.367 9.790 15.979 0.8432 0.6355 -0.4359 34010POPC C26 9409 10.541 9.674 15.932 -0.0427 -0.3344 0.2017 34010POPC H6R 9410 10.594 9.766 15.899 0.8079 -0.8849 0.0228 34010POPC H6S 9411 10.563 9.584 15.871 -1.5764 -0.8504 0.3718 34010POPC C27 9412 10.577 9.662 16.078 0.3499 0.6718 0.3487 34010POPC H7R 9413 10.666 9.597 16.080 -0.9496 -1.1615 0.9733 34010POPC H7S 9414 10.492 9.606 16.122 0.3575 1.4973 1.4635 34010POPC C28 9415 10.601 9.792 16.153 0.3735 -0.2456 0.1938 34010POPC H8R 9416 10.596 9.767 16.261 2.6514 1.0587 0.6739 34010POPC H8S 9417 10.513 9.858 16.140 2.1407 2.2973 0.4836 34010POPC C29 9418 10.729 9.862 16.122 0.1344 -0.5986 0.5603 34010POPC H91 9419 10.819 9.803 16.147 -0.6418 -2.7535 -1.3122 34010POPC C210 9420 10.736 9.991 16.091 0.1524 0.7875 0.0245 34010POPC H101 9421 10.836 10.033 16.077 1.0788 -0.9662 0.9873 34010POPC C211 9422 10.625 10.092 16.071 -0.3047 0.3167 -0.1080 34010POPC H11R 9423 10.649 10.198 16.093 -0.4474 0.0946 1.2156 34010POPC H11S 9424 10.532 10.068 16.126 -1.4704 1.8858 -1.3135 34010POPC C212 9425 10.580 10.098 15.920 0.0778 -0.5701 0.0802 34010POPC H12R 9426 10.603 9.996 15.882 -1.7314 -1.1018 0.3125 34010POPC H12S 9427 10.657 10.153 15.862 2.6259 -1.4956 2.3457 34010POPC C213 9428 10.437 10.152 15.900 0.3523 0.6139 0.3967 34010POPC H13R 9429 10.431 10.231 15.978 -1.6204 0.5258 0.3838 34010POPC H13S 9430 10.363 10.075 15.929 0.9335 -0.0937 0.0252 34010POPC C214 9431 10.415 10.221 15.767 -0.2143 -0.0483 0.4369 34010POPC H14R 9432 10.424 10.141 15.690 -1.6992 -1.1236 1.3143 34010POPC H14S 9433 10.495 10.296 15.752 0.2499 -0.6411 -0.1420 34010POPC C215 9434 10.293 10.307 15.760 0.5025 0.3007 -0.0730 34010POPC H15R 9435 10.320 10.413 15.740 1.5939 -0.0673 -0.6707 34010POPC H15S 9436 10.250 10.306 15.862 -1.4349 -0.2147 -0.8482 34010POPC C216 9437 10.187 10.248 15.663 0.1604 0.0214 -0.5874 34010POPC H16R 9438 10.159 10.146 15.696 -0.8914 -0.1557 -1.9152 34010POPC H16S 9439 10.227 10.249 15.559 0.1863 1.7520 -0.5969 34010POPC C217 9440 10.053 10.328 15.682 0.1036 -0.2846 -0.3068 34010POPC H17R 9441 9.997 10.327 15.586 -2.3718 4.1784 0.8497 34010POPC H17S 9442 10.077 10.433 15.708 -1.7277 -0.0108 0.4263 34010POPC C218 9443 9.959 10.264 15.783 -0.1237 0.3147 -0.2771 34010POPC H18R 9444 9.974 10.277 15.892 -1.1238 0.3722 -0.1332 34010POPC H18S 9445 9.942 10.155 15.771 -0.3525 -0.1899 3.4534 34010POPC H18T 9446 9.854 10.300 15.773 -0.7065 -1.1377 0.3794 34010POPC C33 9447 10.288 9.204 15.570 -0.0136 0.3547 -0.2365 34010POPC H3X 9448 10.306 9.147 15.664 -0.5737 -1.7004 -1.3054 34010POPC H3Y 9449 10.271 9.128 15.490 -1.6443 -0.3912 0.7571 34010POPC C34 9450 10.157 9.291 15.577 0.2190 -0.1778 -0.1422 34010POPC H4X 9451 10.070 9.224 15.563 -1.3560 1.8798 -0.6563 34010POPC H4Y 9452 10.152 9.374 15.504 -1.4757 1.0733 1.3149 34010POPC C35 9453 10.146 9.356 15.714 -0.0949 0.2613 -1.1365 34010POPC H5X 9454 10.067 9.433 15.703 0.4670 0.7604 -1.8078 34010POPC H5Y 9455 10.249 9.396 15.730 -0.8749 2.4796 -1.3453 34010POPC C36 9456 10.090 9.255 15.822 0.1972 0.3287 0.2661 34010POPC H6X 9457 10.157 9.166 15.829 -0.1258 0.0492 -0.1647 34010POPC H6Y 9458 9.989 9.223 15.790 -0.1306 0.7288 0.8720 34010POPC C37 9459 10.070 9.312 15.960 -0.2367 -0.0978 -0.9470 34010POPC H7X 9460 9.975 9.278 16.007 -1.1756 2.9558 -0.3668 34010POPC H7Y 9461 10.062 9.423 15.957 0.6086 0.0044 -0.2250 34010POPC C38 9462 10.188 9.297 16.061 -0.0830 -0.5359 -0.0215 34010POPC H8X 9463 10.280 9.319 16.003 0.4627 1.2559 1.4632 34010POPC H8Y 9464 10.191 9.190 16.092 -1.5597 -0.6073 -0.0600 34010POPC C39 9465 10.184 9.383 16.190 0.2532 0.1052 0.0071 34010POPC H9X 9466 10.094 9.343 16.242 0.2217 -1.0345 -0.8923 34010POPC H9Y 9467 10.161 9.492 16.185 0.5456 0.1455 -0.4725 34010POPC C310 9468 10.298 9.356 16.281 0.0857 0.1518 0.2865 34010POPC H10X 9469 10.288 9.410 16.378 0.8717 2.9446 -1.0773 34010POPC H10Y 9470 10.396 9.390 16.240 0.2262 -1.0859 -0.4328 34010POPC C311 9471 10.325 9.205 16.318 -0.4395 0.0467 0.0688 34010POPC H11X 9472 10.417 9.211 16.380 0.2538 0.5557 -0.9800 34010POPC H11Y 9473 10.359 9.152 16.227 -0.5449 -0.1672 0.1517 34010POPC C312 9474 10.205 9.131 16.381 0.1287 -0.1826 -0.4993 34010POPC H12X 9475 10.113 9.134 16.320 -2.3995 0.4486 3.0086 34010POPC H12Y 9476 10.170 9.199 16.462 1.5078 2.4272 -1.9699 34010POPC C313 9477 10.221 8.990 16.432 0.1086 0.1323 0.3451 34010POPC H13X 9478 10.313 8.998 16.494 -1.2469 1.3619 2.3455 34010POPC H13Y 9479 10.234 8.915 16.351 -1.6567 -1.4078 1.3920 34010POPC C314 9480 10.110 8.963 16.526 0.5131 0.8714 -0.8395 34010POPC H14X 9481 10.020 8.958 16.460 0.0279 2.2782 -0.3451 34010POPC H14Y 9482 10.091 9.043 16.602 0.6263 -2.0464 2.5279 34010POPC C315 9483 10.130 8.833 16.609 0.1031 0.5258 0.5573 34010POPC H15X 9484 10.036 8.819 16.667 -0.7936 -1.0687 -1.1576 34010POPC H15Y 9485 10.216 8.843 16.678 2.0781 -1.4723 -1.4509 34010POPC C316 9486 10.134 8.707 16.527 -0.1911 -0.4232 0.0613 34010POPC H16X 9487 10.054 8.705 16.449 0.0328 0.4278 -0.1977 34010POPC H16Y 9488 10.137 8.612 16.585 -1.0871 0.2883 1.3092 34010POPC H16Z 9489 10.232 8.701 16.476 -0.4310 1.1938 -0.6290 34011POPC N 9490 2.977 11.050 14.400 0.1596 -0.0471 0.0192 34011POPC C12 9491 3.004 11.061 14.551 0.3642 -0.2741 0.2381 34011POPC H12A 9492 3.105 11.095 14.571 0.3073 -0.5350 1.0321 34011POPC H12B 9493 3.018 10.962 14.594 -1.8079 -0.1718 1.3401 34011POPC C13 9494 3.011 11.190 14.344 -0.4139 -0.0298 -0.1418 34011POPC H13A 9495 3.118 11.200 14.333 -0.6442 0.2520 -2.5353 34011POPC H13B 9496 2.988 11.196 14.239 0.3390 1.2119 -0.2548 34011POPC H13C 9497 2.965 11.264 14.408 0.6473 0.4341 0.1063 34011POPC C14 9498 3.063 10.944 14.343 -0.1741 0.5315 0.0442 34011POPC H14A 9499 3.040 10.852 14.394 -2.1046 1.5225 1.0736 34011POPC H14B 9500 3.060 10.933 14.235 3.9085 0.6623 -0.2568 34011POPC H14C 9501 3.165 10.970 14.365 -0.4814 0.6008 1.4345 34011POPC C15 9502 2.832 11.038 14.359 0.4466 -0.6707 -0.0573 34011POPC H15A 9503 2.832 11.058 14.253 1.6976 0.3319 0.1128 34011POPC H15B 9504 2.765 11.109 14.406 2.5206 1.3850 -0.0301 34011POPC H15C 9505 2.801 10.940 14.392 -1.9462 -0.6894 -2.0960 34011POPC C11 9506 2.910 11.154 14.641 -0.7813 0.2341 -0.1468 34011POPC H11A 9507 2.934 11.125 14.745 -1.2818 -1.7215 -0.5179 34011POPC H11B 9508 2.806 11.121 14.618 -0.1842 -2.4168 0.6443 34011POPC P 9509 2.810 11.391 14.585 -0.1616 0.1175 0.2614 34011POPC O13 9510 2.716 11.329 14.488 -0.4217 0.3019 0.4778 34011POPC O14 9511 2.873 11.520 14.544 -0.4106 0.2260 -0.0979 34011POPC O12 9512 2.926 11.294 14.628 0.9324 0.0428 -0.0832 34011POPC O11 9513 2.729 11.432 14.714 0.4825 -0.1069 0.2741 34011POPC C1 9514 2.596 11.385 14.736 0.2101 0.0194 0.0880 34011POPC HA 9515 2.579 11.278 14.709 1.2374 -0.0522 -0.3106 34011POPC HB 9516 2.518 11.444 14.685 -0.0679 1.4529 2.0459 34011POPC C2 9517 2.570 11.385 14.892 0.2506 -0.0168 -0.0129 34011POPC HS 9518 2.598 11.487 14.927 -0.6477 0.1919 0.1073 34011POPC O21 9519 2.644 11.285 14.955 0.0871 0.0736 0.0599 34011POPC C21 9520 2.766 11.311 14.993 0.3497 0.0199 0.3023 34011POPC O22 9521 2.812 11.424 14.987 1.0374 0.0006 -0.5831 34011POPC C22 9522 2.836 11.189 15.044 0.5589 -0.6845 -0.0199 34011POPC H2R 9523 2.926 11.175 14.981 1.3049 -0.1203 0.8917 34011POPC H2S 9524 2.779 11.094 15.038 -0.0161 -0.4103 0.8821 34011POPC C3 9525 2.420 11.358 14.930 0.3767 0.4870 0.2368 34011POPC HX 9526 2.398 11.253 14.899 -2.6611 1.4653 -1.3515 34011POPC HY 9527 2.351 11.419 14.869 0.3070 1.4436 1.2506 34011POPC O31 9528 2.395 11.381 15.068 0.4784 -0.0202 -0.2567 34011POPC C31 9529 2.355 11.501 15.104 0.3162 -0.3486 -0.3940 34011POPC O32 9530 2.322 11.586 15.028 0.6245 -0.5283 0.1203 34011POPC C32 9531 2.333 11.490 15.266 -0.0434 -0.8820 0.0529 34011POPC H2X 9532 2.412 11.428 15.313 -0.2023 -1.9505 -1.0257 34011POPC H2Y 9533 2.230 11.454 15.291 -1.2971 2.7283 0.7399 34011POPC C23 9534 2.882 11.217 15.190 -0.6373 -0.5385 0.0642 34011POPC H3R 9535 2.925 11.320 15.189 1.1136 -1.2023 -1.9304 34011POPC H3S 9536 2.961 11.143 15.217 -0.3953 -0.9096 -1.5469 34011POPC C24 9537 2.763 11.214 15.283 -0.1273 -0.5866 0.3804 34011POPC H4R 9538 2.702 11.124 15.259 0.8119 -1.0366 -0.3953 34011POPC H4S 9539 2.709 11.309 15.264 -0.0526 -0.7520 -0.7361 34011POPC C25 9540 2.799 11.204 15.432 -0.4037 0.4367 -0.4053 34011POPC H5R 9541 2.860 11.294 15.456 -0.6483 0.2635 0.9676 34011POPC H5S 9542 2.867 11.117 15.451 0.4117 1.4501 1.6694 34011POPC C26 9543 2.682 11.204 15.537 0.1223 -0.0341 -0.2662 34011POPC H6R 9544 2.624 11.112 15.515 -1.4292 0.5307 1.3033 34011POPC H6S 9545 2.620 11.293 15.512 -1.4537 -1.0029 0.0765 34011POPC C27 9546 2.718 11.210 15.685 -0.1830 -0.1152 -0.6405 34011POPC H7R 9547 2.626 11.225 15.745 -1.3784 -1.1665 -2.1087 34011POPC H7S 9548 2.783 11.300 15.685 -0.0656 -0.1934 -1.2849 34011POPC C28 9549 2.793 11.089 15.742 -0.2631 0.5345 0.0757 34011POPC H8R 9550 2.869 11.053 15.669 0.0810 2.6668 -0.6692 34011POPC H8S 9551 2.724 11.002 15.749 1.7274 -1.0713 0.8084 34011POPC C29 9552 2.876 11.099 15.873 -0.4220 -1.3382 0.0763 34011POPC H91 9553 2.921 11.197 15.890 -3.1478 -0.2859 1.9226 34011POPC C210 9554 2.871 11.015 15.979 -0.3029 -1.1906 0.3697 34011POPC H101 9555 2.938 11.036 16.063 1.2756 2.3062 -1.5638 34011POPC C211 9556 2.792 10.889 15.980 0.0536 0.0609 0.4679 34011POPC H11R 9557 2.832 10.821 16.057 0.9641 1.5139 1.3264 34011POPC H11S 9558 2.796 10.837 15.882 -2.6413 -1.4644 1.0777 34011POPC C212 9559 2.648 10.929 16.006 -0.4292 0.3245 -0.2379 34011POPC H12R 9560 2.586 10.838 15.993 0.5309 -0.1505 -1.7574 34011POPC H12S 9561 2.599 10.990 15.927 -0.5869 -0.5069 -0.7916 34011POPC C213 9562 2.616 10.980 16.143 0.6498 -0.3087 -0.6507 34011POPC H13R 9563 2.505 10.975 16.153 0.5427 0.2346 -1.4170 34011POPC H13S 9564 2.645 11.087 16.153 -0.4743 0.0418 -0.9424 34011POPC C214 9565 2.674 10.898 16.258 0.0313 -0.2628 -0.9364 34011POPC H14R 9566 2.785 10.896 16.262 0.1823 3.1961 0.3484 34011POPC H14S 9567 2.636 10.794 16.255 0.5863 -0.4615 -1.1413 34011POPC C215 9568 2.628 10.953 16.392 0.4643 -0.5463 -0.6969 34011POPC H15R 9569 2.520 10.978 16.403 0.3495 -1.0889 -0.6001 34011POPC H15S 9570 2.671 11.056 16.397 -0.4095 -0.1837 -0.3927 34011POPC C216 9571 2.658 10.866 16.515 0.4795 -0.5317 -0.1971 34011POPC H16R 9572 2.767 10.857 16.531 0.7380 1.7168 -0.4841 34011POPC H16S 9573 2.618 10.763 16.501 -1.2392 0.1049 -0.2247 34011POPC C217 9574 2.603 10.915 16.651 -0.3977 0.4007 0.3156 34011POPC H17R 9575 2.501 10.875 16.670 0.0833 -0.9363 0.2110 34011POPC H17S 9576 2.597 11.025 16.667 -0.9802 0.0716 2.7846 34011POPC C218 9577 2.671 10.853 16.765 0.3686 0.0703 0.3289 34011POPC H18R 9578 2.760 10.909 16.800 -0.1512 0.6076 0.7947 34011POPC H18S 9579 2.699 10.748 16.740 -1.7649 -0.2207 -1.1453 34011POPC H18T 9580 2.606 10.842 16.855 -0.2322 0.2666 -0.0729 34011POPC C33 9581 2.325 11.629 15.337 -0.0325 0.2014 -0.1019 34011POPC H3X 9582 2.266 11.706 15.282 -1.8117 -1.5388 -0.7316 34011POPC H3Y 9583 2.430 11.665 15.346 0.4676 -1.1120 -0.5562 34011POPC C34 9584 2.272 11.612 15.479 0.0146 -1.4215 -0.4235 34011POPC H4X 9585 2.164 11.594 15.498 -0.0373 0.2499 1.0483 34011POPC H4Y 9586 2.294 11.708 15.529 -1.2563 -0.9572 -0.7099 34011POPC C35 9587 2.351 11.522 15.575 0.4810 0.0194 1.0334 34011POPC H5X 9588 2.456 11.521 15.540 -0.2638 -0.1890 -1.3853 34011POPC H5Y 9589 2.303 11.424 15.557 -0.2652 0.6907 -0.9724 34011POPC C36 9590 2.353 11.571 15.722 0.4427 -0.1866 -0.3367 34011POPC H6X 9591 2.253 11.587 15.766 -0.2849 -0.8283 -1.7062 34011POPC H6Y 9592 2.398 11.673 15.723 -0.1281 0.0634 0.7860 34011POPC C37 9593 2.424 11.474 15.811 -0.3164 0.3776 0.4920 34011POPC H7X 9594 2.526 11.462 15.767 0.2449 0.2059 1.7914 34011POPC H7Y 9595 2.378 11.373 15.804 1.0053 -0.1322 -1.9820 34011POPC C38 9596 2.445 11.527 15.954 -0.4621 0.5854 0.1846 34011POPC H8X 9597 2.351 11.555 16.007 -0.0532 1.0641 0.6622 34011POPC H8Y 9598 2.513 11.614 15.949 -0.4029 0.5429 0.2278 34011POPC C39 9599 2.503 11.420 16.048 -0.3089 -0.3472 -0.2251 34011POPC H9X 9600 2.599 11.376 16.013 0.4220 1.3601 -0.4269 34011POPC H9Y 9601 2.432 11.335 16.063 1.4355 -2.0849 -1.2903 34011POPC C310 9602 2.539 11.491 16.176 -0.5190 -0.6494 0.1678 34011POPC H10X 9603 2.454 11.549 16.219 0.8993 1.0930 0.7085 34011POPC H10Y 9604 2.616 11.566 16.148 -0.2689 -0.5318 1.1170 34011POPC C311 9605 2.602 11.399 16.279 0.1965 0.4151 -0.6788 34011POPC H11X 9606 2.690 11.456 16.314 2.5242 -1.4403 -3.0077 34011POPC H11Y 9607 2.642 11.302 16.241 1.7951 0.3706 1.0082 34011POPC C312 9608 2.524 11.351 16.401 0.1516 0.3028 0.7059 34011POPC H12X 9609 2.507 11.441 16.464 1.9006 0.5783 0.8348 34011POPC H12Y 9610 2.586 11.287 16.467 0.0509 0.2486 0.7471 34011POPC C313 9611 2.399 11.269 16.363 0.2310 -0.6486 -0.2435 34011POPC H13X 9612 2.431 11.184 16.299 0.8001 1.0537 -2.3340 34011POPC H13Y 9613 2.338 11.340 16.303 1.6342 -0.1038 -1.0665 34011POPC C314 9614 2.319 11.225 16.487 0.0012 -0.1102 0.7175 34011POPC H14X 9615 2.369 11.158 16.561 -0.7687 -0.6686 0.7467 34011POPC H14Y 9616 2.223 11.178 16.456 -0.8003 1.9714 -0.1160 34011POPC C315 9617 2.287 11.345 16.584 -0.5826 -0.3570 0.3413 34011POPC H15X 9618 2.231 11.416 16.520 -0.2994 -0.6341 -0.2224 34011POPC H15Y 9619 2.378 11.396 16.624 -1.3017 -1.3585 3.5080 34011POPC C316 9620 2.194 11.302 16.700 0.8668 -0.2283 0.2611 34011POPC H16X 9621 2.239 11.225 16.766 0.8125 -0.1595 0.3784 34011POPC H16Y 9622 2.105 11.255 16.652 0.5357 1.1464 -0.5146 34011POPC H16Z 9623 2.157 11.380 16.770 -1.4901 -1.2903 0.2883 34012POPC N 9624 11.271 2.106 14.871 -0.0194 -0.0887 0.4125 34012POPC C12 9625 11.341 2.144 15.002 0.1154 -0.9599 -0.3029 34012POPC H12A 9626 11.443 2.168 14.976 -0.6955 1.5876 -1.4759 34012POPC H12B 9627 11.335 2.055 15.062 -0.5343 -0.9926 -0.4146 34012POPC C13 9628 11.133 2.057 14.892 -0.0033 0.5048 0.3267 34012POPC H13A 9629 11.128 1.978 14.966 -0.2489 1.3051 1.1769 34012POPC H13B 9630 11.059 2.126 14.929 0.9355 1.8881 -0.2733 34012POPC H13C 9631 11.105 2.010 14.799 -2.4024 0.5738 0.9417 34012POPC C14 9632 11.271 2.229 14.772 0.0346 0.5371 -0.1120 34012POPC H14A 9633 11.195 2.211 14.697 -1.2645 0.9324 1.0580 34012POPC H14B 9634 11.240 2.318 14.825 1.1194 1.1554 -0.5016 34012POPC H14C 9635 11.364 2.243 14.720 -0.0370 -1.6185 -0.9336 34012POPC C15 9636 11.363 1.999 14.799 0.0100 0.2305 0.3949 34012POPC H15A 9637 11.466 2.028 14.793 0.4799 -1.5653 -1.2296 34012POPC H15B 9638 11.328 1.996 14.697 -0.7909 -0.6997 0.6805 34012POPC H15C 9639 11.363 1.901 14.845 3.3989 -0.1982 -0.2540 34012POPC C11 9640 11.273 2.258 15.084 0.1681 -0.0001 0.4256 34012POPC H11A 9641 11.324 2.239 15.181 1.1906 -1.3846 -0.3438 34012POPC H11B 9642 11.166 2.231 15.102 0.5320 -1.0225 1.1458 34012POPC P 9643 11.429 2.463 15.032 -0.2072 -0.1771 0.0253 34012POPC O13 9644 11.410 2.595 14.971 0.6120 -0.1350 -0.0695 34012POPC O14 9645 11.519 2.367 14.963 -0.4810 0.3224 -0.0931 34012POPC O12 9646 11.289 2.394 15.041 0.7851 -0.3072 0.1458 34012POPC O11 9647 11.467 2.484 15.183 0.6342 0.5788 -0.0984 34012POPC C1 9648 11.392 2.586 15.259 -0.6294 -0.3852 -0.4139 34012POPC HA 9649 11.311 2.640 15.207 -1.3638 -0.1748 0.8931 34012POPC HB 9650 11.457 2.664 15.305 -2.0732 0.6614 -0.0977 34012POPC C2 9651 11.304 2.528 15.382 0.1566 0.0039 0.3773 34012POPC HS 9652 11.226 2.473 15.326 0.6640 -0.1851 -0.1521 34012POPC O21 9653 11.275 2.642 15.462 -0.0851 0.4490 0.2970 34012POPC C21 9654 11.158 2.702 15.432 0.5993 -0.5786 0.0224 34012POPC O22 9655 11.085 2.665 15.344 -0.3910 -0.3232 0.3776 34012POPC C22 9656 11.144 2.824 15.523 0.1344 0.1739 0.1888 34012POPC H2R 9657 11.069 2.890 15.474 -0.2688 -1.2389 -1.2073 34012POPC H2S 9658 11.242 2.877 15.524 -0.0016 0.4251 0.2065 34012POPC C3 9659 11.395 2.428 15.464 -0.2346 -0.5125 -0.4157 34012POPC HX 9660 11.484 2.471 15.514 -0.2138 -1.0802 0.0490 34012POPC HY 9661 11.442 2.350 15.400 -0.4891 -1.0411 0.0323 34012POPC O31 9662 11.322 2.374 15.576 -0.4449 0.1677 -0.3477 34012POPC C31 9663 11.248 2.267 15.551 -0.2916 0.9051 0.1783 34012POPC O32 9664 11.212 2.228 15.441 0.0606 0.1059 -0.6161 34012POPC C32 9665 11.192 2.210 15.686 -0.7882 0.3197 0.4591 34012POPC H2X 9666 11.100 2.266 15.714 -1.3020 0.5846 -1.6449 34012POPC H2Y 9667 11.272 2.231 15.761 -0.8554 0.3392 0.5256 34012POPC C23 9668 11.086 2.785 15.663 -0.0051 0.7663 1.0412 34012POPC H3R 9669 10.994 2.727 15.641 1.0066 -1.2620 1.9240 34012POPC H3S 9670 11.058 2.877 15.720 0.2204 1.4352 0.0991 34012POPC C24 9671 11.168 2.682 15.739 0.1138 0.0832 -0.0441 34012POPC H4R 9672 11.273 2.719 15.735 -0.1588 1.4265 2.9286 34012POPC H4S 9673 11.160 2.579 15.698 0.7017 -0.5329 1.3355 34012POPC C25 9674 11.132 2.661 15.886 0.0279 -0.0182 -0.6679 34012POPC H5R 9675 11.035 2.608 15.897 0.3375 -0.2254 1.3391 34012POPC H5S 9676 11.124 2.762 15.932 -2.0239 0.1101 -1.2156 34012POPC C26 9677 11.240 2.584 15.969 -0.0606 -0.0360 0.0348 34012POPC H6R 9678 11.323 2.653 15.998 -0.8243 0.8561 0.1343 34012POPC H6S 9679 11.284 2.504 15.905 0.4895 0.5091 -0.2793 34012POPC C27 9680 11.177 2.524 16.093 -0.3992 -0.2033 -0.0351 34012POPC H7R 9681 11.247 2.445 16.128 -0.0345 -1.4666 -3.2270 34012POPC H7S 9682 11.083 2.476 16.059 -0.5036 0.2628 -0.4139 34012POPC C28 9683 11.171 2.626 16.211 0.6612 0.2064 0.4502 34012POPC H8R 9684 11.122 2.712 16.161 -0.3052 -0.5826 -0.0010 34012POPC H8S 9685 11.268 2.666 16.247 1.2158 -1.4920 0.9458 34012POPC C29 9686 11.084 2.584 16.323 0.0664 -0.3247 0.1971 34012POPC H91 9687 10.979 2.575 16.293 -0.3620 2.3530 0.6262 34012POPC C210 9688 11.120 2.584 16.453 -1.3946 -0.4768 -0.4628 34012POPC H101 9689 11.040 2.564 16.525 0.0538 -3.4162 0.5040 34012POPC C211 9690 11.254 2.631 16.517 -0.0555 0.7420 -0.4448 34012POPC H11R 9691 11.329 2.665 16.442 1.3126 -0.8215 0.1395 34012POPC H11S 9692 11.310 2.550 16.570 0.8949 0.8543 -1.2514 34012POPC C212 9693 11.236 2.748 16.617 -0.4007 0.6369 -0.2161 34012POPC H12R 9694 11.193 2.708 16.712 -0.3007 -0.5502 -0.6495 34012POPC H12S 9695 11.167 2.819 16.567 -2.4552 -0.3087 1.1372 34012POPC C213 9696 11.373 2.814 16.648 -0.5619 -0.1621 0.2278 34012POPC H13R 9697 11.418 2.814 16.546 -2.3794 -0.3289 -0.6075 34012POPC H13S 9698 11.440 2.759 16.717 0.0299 1.0587 0.6468 34012POPC C214 9699 11.358 2.961 16.684 -0.6765 0.1246 0.4594 34012POPC H14R 9700 11.459 3.002 16.701 -0.0507 -1.6431 1.2738 34012POPC H14S 9701 11.301 2.974 16.779 -0.7555 0.4390 0.3678 34012POPC C215 9702 11.290 3.051 16.583 0.2424 0.1034 0.0004 34012POPC H15R 9703 11.181 3.029 16.581 0.2824 -0.1512 0.4714 34012POPC H15S 9704 11.326 3.034 16.480 -1.8612 -1.7763 -0.5203 34012POPC C216 9705 11.313 3.198 16.618 -0.0304 0.0496 -0.1508 34012POPC H16R 9706 11.424 3.212 16.614 -0.1068 1.2805 1.2875 34012POPC H16S 9707 11.276 3.220 16.720 0.2682 -0.3394 0.0456 34012POPC C217 9708 11.236 3.287 16.519 0.7324 -0.6492 0.3877 34012POPC H17R 9709 11.134 3.244 16.531 0.1182 0.8772 0.7450 34012POPC H17S 9710 11.254 3.272 16.411 -1.6407 -0.3977 -0.0834 34012POPC C218 9711 11.242 3.436 16.558 0.1567 -0.8327 0.3445 34012POPC H18R 9712 11.332 3.486 16.515 0.2513 -0.7737 0.6104 34012POPC H18S 9713 11.220 3.448 16.666 -1.3146 -3.9640 0.4901 34012POPC H18T 9714 11.157 3.491 16.512 1.1530 1.0602 0.6581 34012POPC C33 9715 11.158 2.062 15.675 -0.0541 -0.3074 0.9691 34012POPC H3X 9716 11.247 2.002 15.646 -2.1765 -3.4032 0.3974 34012POPC H3Y 9717 11.096 2.057 15.583 0.5606 2.0448 0.3566 34012POPC C34 9718 11.081 2.008 15.800 0.0368 -0.5562 0.0812 34012POPC H4X 9719 10.992 2.070 15.823 0.2250 -1.0268 2.3160 34012POPC H4Y 9720 11.155 2.001 15.882 0.8939 -0.3515 -0.6537 34012POPC C35 9721 11.018 1.872 15.768 -0.0102 -0.0218 -0.3332 34012POPC H5X 9722 11.103 1.800 15.766 0.1894 0.1859 -2.6151 34012POPC H5Y 9723 10.971 1.881 15.667 1.5133 1.1352 -0.9803 34012POPC C36 9724 10.919 1.816 15.873 -0.4473 0.0396 0.0436 34012POPC H6X 9725 10.852 1.730 15.850 0.9590 -1.1090 0.0750 34012POPC H6Y 9726 10.860 1.901 15.913 0.6351 0.0556 1.7022 34012POPC C37 9727 10.996 1.774 16.003 -0.0081 -0.2345 -0.7092 34012POPC H7X 9728 11.059 1.853 16.049 -0.3526 -0.3168 -0.0787 34012POPC H7Y 9729 11.057 1.684 15.981 -0.1478 -1.1638 2.1985 34012POPC C38 9730 10.898 1.741 16.121 -0.0764 -0.3151 0.0382 34012POPC H8X 9731 10.832 1.655 16.093 0.5999 -0.6453 -0.6001 34012POPC H8Y 9732 10.842 1.830 16.154 0.3325 -0.6672 1.7609 34012POPC C39 9733 10.986 1.690 16.237 0.6402 -0.8251 -1.2772 34012POPC H9X 9734 10.917 1.674 16.322 2.9031 1.0309 1.0950 34012POPC H9Y 9735 11.062 1.757 16.283 -2.3249 -0.0396 3.0460 34012POPC C310 9736 11.056 1.553 16.225 0.3676 -0.4274 0.4552 34012POPC H10X 9737 11.138 1.559 16.151 0.7715 -2.3319 0.6964 34012POPC H10Y 9738 10.984 1.473 16.198 2.5381 -1.5884 -2.4334 34012POPC C311 9739 11.107 1.495 16.356 0.3971 0.7324 0.7066 34012POPC H11X 9740 11.026 1.489 16.431 -0.7073 2.3412 -0.3104 34012POPC H11Y 9741 11.187 1.556 16.403 -0.7546 2.8169 0.0830 34012POPC C312 9742 11.159 1.353 16.344 0.0406 -0.1798 -0.2165 34012POPC H12X 9743 11.255 1.352 16.288 -0.6604 -2.8451 -1.5451 34012POPC H12Y 9744 11.090 1.285 16.290 -1.2944 -1.1273 2.4611 34012POPC C313 9745 11.171 1.298 16.484 0.0415 -0.2444 0.6994 34012POPC H13X 9746 11.072 1.278 16.530 -1.0493 1.5735 -0.7186 34012POPC H13Y 9747 11.232 1.374 16.536 -0.6400 0.3349 0.6656 34012POPC C314 9748 11.248 1.172 16.487 -1.2504 -0.0420 -0.2320 34012POPC H14X 9749 11.224 1.108 16.400 -1.3258 0.3561 -0.5081 34012POPC H14Y 9750 11.210 1.112 16.573 -0.9406 0.3127 0.1601 34012POPC C315 9751 11.402 1.186 16.502 -0.0729 -0.6884 0.6852 34012POPC H15X 9752 11.420 1.243 16.596 0.8825 0.1364 0.0275 34012POPC H15Y 9753 11.448 1.252 16.425 -0.3676 -0.3830 0.7707 34012POPC C316 9754 11.471 1.053 16.514 -0.9702 0.3998 -0.3178 34012POPC H16X 9755 11.453 0.996 16.608 -1.8442 2.6567 0.9651 34012POPC H16Y 9756 11.581 1.067 16.502 -1.2554 0.9356 -2.9052 34012POPC H16Z 9757 11.453 0.972 16.440 -0.9107 -1.1783 1.3205 34013POPC N 9758 1.512 11.023 14.407 0.6505 -0.1497 -0.4152 34013POPC C12 9759 1.606 10.908 14.431 0.6683 -0.7191 -0.3423 34013POPC H12A 9760 1.699 10.926 14.380 1.5477 0.8324 1.6663 34013POPC H12B 9761 1.562 10.811 14.410 0.8583 -0.9851 0.4427 34013POPC C13 9762 1.487 11.048 14.266 0.2577 -0.3736 0.2064 34013POPC H13A 9763 1.435 11.140 14.245 0.1582 -0.3212 0.6671 34013POPC H13B 9764 1.581 11.047 14.212 -1.5758 2.4370 -3.5261 34013POPC H13C 9765 1.433 10.972 14.213 -0.8283 0.7071 -0.2821 34013POPC C14 9766 1.384 10.992 14.476 0.1160 0.0956 -0.2410 34013POPC H14A 9767 1.310 11.070 14.465 2.4390 2.3227 -0.8150 34013POPC H14B 9768 1.328 10.903 14.448 -0.7675 0.2267 1.0306 34013POPC H14C 9769 1.401 10.980 14.582 0.7261 0.4052 -0.3056 34013POPC C15 9770 1.550 11.154 14.470 -0.6769 0.1526 -0.2826 34013POPC H15A 9771 1.547 11.149 14.577 -3.4471 0.6981 -0.2683 34013POPC H15B 9772 1.495 11.238 14.431 -1.9874 -0.1057 0.9607 34013POPC H15C 9773 1.651 11.170 14.434 -1.3198 -0.0569 -2.3586 34013POPC C11 9774 1.654 10.882 14.579 -0.3864 -0.4014 0.0458 34013POPC H11A 9775 1.725 10.796 14.582 1.2109 0.9011 1.3418 34013POPC H11B 9776 1.564 10.861 14.640 -1.4657 3.0036 -0.1759 34013POPC P 9777 1.841 11.060 14.641 -0.3327 -0.1425 0.5031 34013POPC O13 9778 1.839 11.207 14.618 -0.3454 0.4453 0.6656 34013POPC O14 9779 1.935 10.982 14.562 0.3865 0.0317 0.0113 34013POPC O12 9780 1.701 10.998 14.640 0.1953 0.4173 0.0664 34013POPC O11 9781 1.888 11.049 14.790 -0.2433 0.2880 0.2062 34013POPC C1 9782 1.835 11.131 14.893 0.0892 0.1557 0.8870 34013POPC HA 9783 1.802 11.225 14.845 -0.5669 -0.7212 -0.4323 34013POPC HB 9784 1.908 11.148 14.975 1.9959 -0.2980 -0.6350 34013POPC C2 9785 1.711 11.056 14.957 -0.2811 0.4984 1.4036 34013POPC HS 9786 1.625 11.070 14.888 -1.3647 -0.6200 2.4667 34013POPC O21 9787 1.689 11.103 15.092 0.2389 0.0059 0.5614 34013POPC C21 9788 1.568 11.102 15.136 -0.4640 -0.1753 0.4286 34013POPC O22 9789 1.466 11.086 15.069 0.4649 0.1913 -0.4295 34013POPC C22 9790 1.568 11.131 15.285 0.2767 -0.0054 -0.0920 34013POPC H2R 9791 1.526 11.233 15.298 -0.8489 -0.4764 0.0877 34013POPC H2S 9792 1.675 11.139 15.314 0.2566 0.3510 -0.1169 34013POPC C3 9793 1.748 10.903 14.965 0.1445 0.3105 0.2389 34013POPC HX 9794 1.850 10.910 15.010 0.1833 0.6404 0.1033 34013POPC HY 9795 1.751 10.849 14.868 -0.6219 -2.2282 1.5364 34013POPC O31 9796 1.664 10.838 15.058 -0.3696 -0.2157 -0.3756 34013POPC C31 9797 1.563 10.765 15.018 0.2497 0.2916 -0.3206 34013POPC O32 9798 1.544 10.737 14.900 -0.0585 0.6864 -0.0326 34013POPC C32 9799 1.476 10.723 15.141 -0.1745 -0.9130 -0.1026 34013POPC H2X 9800 1.413 10.809 15.172 -1.6005 -0.7438 -3.1149 34013POPC H2Y 9801 1.548 10.709 15.224 -0.2325 -1.4223 -0.1348 34013POPC C23 9802 1.477 11.040 15.367 0.3560 -0.4730 0.9339 34013POPC H3R 9803 1.528 10.944 15.388 -0.1479 -0.9105 0.2048 34013POPC H3S 9804 1.388 11.013 15.305 -0.5485 -0.2706 2.1013 34013POPC C24 9805 1.432 11.096 15.504 0.4297 0.5532 -0.7504 34013POPC H4R 9806 1.365 11.184 15.496 0.7974 1.1058 1.5390 34013POPC H4S 9807 1.521 11.128 15.562 -0.2263 2.8228 -0.8943 34013POPC C25 9808 1.357 10.993 15.593 0.0519 0.6212 -0.6072 34013POPC H5R 9809 1.414 10.899 15.609 -2.5250 -1.0332 -0.5240 34013POPC H5S 9810 1.265 10.971 15.535 0.4629 -0.4316 -0.8817 34013POPC C26 9811 1.328 11.046 15.739 0.2914 -0.0227 0.3734 34013POPC H6R 9812 1.238 11.110 15.729 0.7718 0.3915 -1.9231 34013POPC H6S 9813 1.406 11.121 15.767 -1.1339 1.0715 1.5869 34013POPC C27 9814 1.324 10.931 15.839 -0.1746 -0.1595 0.5532 34013POPC H7R 9815 1.417 10.873 15.824 1.1219 1.6552 1.1111 34013POPC H7S 9816 1.236 10.872 15.807 -0.1002 -0.0083 0.0683 34013POPC C28 9817 1.303 10.979 15.985 -0.4705 1.0428 -0.2364 34013POPC H8R 9818 1.194 10.988 16.004 -0.1842 1.7239 1.1912 34013POPC H8S 9819 1.347 11.080 15.997 0.8839 0.7001 -1.9194 34013POPC C29 9820 1.367 10.886 16.085 0.2076 0.1264 -0.0269 34013POPC H91 9821 1.464 10.933 16.109 2.0381 -2.2935 -2.0291 34013POPC C210 9822 1.330 10.765 16.135 0.0090 -0.1624 0.0171 34013POPC H101 9823 1.400 10.717 16.205 1.6570 0.2968 -1.2339 34013POPC C211 9824 1.205 10.692 16.093 0.3559 0.0595 -0.3177 34013POPC H11R 9825 1.229 10.587 16.067 -1.0400 -0.9129 2.0007 34013POPC H11S 9826 1.165 10.737 16.000 1.1858 -0.6553 -1.0371 34013POPC C212 9827 1.104 10.690 16.215 -0.4779 -0.6495 -0.9423 34013POPC H12R 9828 1.014 10.634 16.180 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16.713 -1.2257 0.1439 -2.6576 34013POPC C218 9845 0.928 10.248 16.822 -0.1678 0.5136 0.4274 34013POPC H18R 9846 0.844 10.306 16.867 -1.1905 -1.0154 0.5780 34013POPC H18S 9847 0.975 10.210 16.915 -0.6892 1.3442 1.0438 34013POPC H18T 9848 0.881 10.165 16.765 0.1230 -0.1316 1.1188 34013POPC C33 9849 1.382 10.610 15.111 -0.3088 0.0704 -0.2514 34013POPC H3X 9850 1.435 10.513 15.098 -0.0960 0.0659 0.6179 34013POPC H3Y 9851 1.318 10.624 15.021 -0.4096 -2.0513 -0.5667 34013POPC C34 9852 1.269 10.595 15.211 0.5660 0.0432 0.7835 34013POPC H4X 9853 1.177 10.556 15.163 1.4711 -1.1503 -0.0356 34013POPC H4Y 9854 1.249 10.700 15.239 -0.3267 -0.3634 1.7664 34013POPC C35 9855 1.296 10.502 15.333 0.2760 1.0248 -0.5463 34013POPC H5X 9856 1.371 10.426 15.302 -1.4536 -0.4726 -1.2240 34013POPC H5Y 9857 1.207 10.438 15.353 -1.4963 3.1291 -1.2981 34013POPC C36 9858 1.323 10.584 15.456 -0.2259 0.1524 -0.5354 34013POPC H6X 9859 1.227 10.637 15.475 0.6840 1.3068 1.1294 34013POPC H6Y 9860 1.399 10.665 15.449 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-0.0870 34013POPC H12X 9877 1.499 10.130 15.854 -1.3597 0.5522 0.1561 34013POPC H12Y 9878 1.402 10.250 15.928 0.4770 1.1612 -3.0689 34013POPC C313 9879 1.505 10.084 16.052 0.3847 -0.5421 -0.0414 34013POPC H13X 9880 1.592 10.017 16.033 2.0989 0.9807 1.8885 34013POPC H13Y 9881 1.413 10.023 16.060 1.8396 -2.6716 2.3009 34013POPC C314 9882 1.509 10.144 16.192 0.0952 -0.6299 0.1954 34013POPC H14X 9883 1.418 10.208 16.204 -1.1481 -2.5107 1.2883 34013POPC H14Y 9884 1.603 10.201 16.201 0.8946 -2.1003 1.8716 34013POPC C315 9885 1.511 10.040 16.299 0.7252 0.4293 -0.0230 34013POPC H15X 9886 1.408 10.000 16.314 1.7706 -2.7011 -0.3740 34013POPC H15Y 9887 1.530 10.090 16.396 -1.2849 0.5615 0.3464 34013POPC C316 9888 1.604 9.933 16.285 -0.1642 0.1010 -0.0803 34013POPC H16X 9889 1.709 9.957 16.256 0.3382 -2.0736 -0.2440 34013POPC H16Y 9890 1.574 9.867 16.200 -0.4664 1.4334 -1.0464 34013POPC H16Z 9891 1.603 9.875 16.379 -3.0829 1.6811 0.9569 34014POPC N 9892 9.937 10.897 14.805 0.3098 -0.1890 -0.5338 34014POPC C12 9893 9.928 10.951 14.953 0.0154 -0.2283 -0.0586 34014POPC H12A 9894 10.029 10.966 14.987 -0.2179 -0.1047 0.5868 34014POPC H12B 9895 9.893 10.870 15.015 0.2726 0.5711 1.1686 34014POPC C13 9896 9.798 10.903 14.748 -0.1964 0.3190 -0.2480 34014POPC H13A 9897 9.813 10.863 14.649 -0.2245 -3.6656 1.1757 34014POPC H13B 9898 9.726 10.838 14.795 0.4315 0.0711 0.3866 34014POPC H13C 9899 9.759 11.004 14.742 -1.4305 -0.0977 0.3035 34014POPC C14 9900 10.025 10.984 14.724 -0.3723 -0.4115 -0.0628 34014POPC H14A 9901 10.127 10.986 14.759 -0.5063 2.2345 0.3664 34014POPC H14B 9902 10.019 10.970 14.617 1.8222 1.1099 -0.4494 34014POPC H14C 9903 9.978 11.081 14.730 -2.3196 -1.1715 -1.7647 34014POPC C15 9904 9.993 10.758 14.796 -0.2400 0.2444 -0.0020 34014POPC H15A 9905 10.021 10.742 14.693 -0.1902 0.0022 0.0491 34014POPC H15B 9906 9.929 10.678 14.828 1.7441 -1.1412 0.6468 34014POPC H15C 9907 10.076 10.760 14.865 0.1539 2.1687 -0.4582 34014POPC C11 9908 9.842 11.073 14.987 -0.2890 -0.1630 0.9266 34014POPC H11A 9909 9.835 11.088 15.097 -1.9446 0.2879 0.7799 34014POPC H11B 9910 9.741 11.060 14.944 -0.2620 -2.7158 1.4455 34014POPC P 9911 10.039 11.249 14.998 0.0170 0.0217 -0.0370 34014POPC O13 9912 10.083 11.360 14.915 -0.2509 -0.3862 0.0099 34014POPC O14 9913 10.133 11.142 15.021 -0.1251 0.1389 -0.5296 34014POPC O12 9914 9.913 11.189 14.931 0.0856 0.2053 -0.2748 34014POPC O11 9915 9.999 11.295 15.138 0.5773 0.0059 -0.7601 34014POPC C1 9916 9.890 11.387 15.145 -0.0644 0.4410 -0.5369 34014POPC HA 9917 9.793 11.342 15.115 0.1672 0.1972 -0.9291 34014POPC HB 9918 9.897 11.477 15.079 0.5643 1.6853 1.1399 34014POPC C2 9919 9.867 11.444 15.290 -0.7752 0.9626 -0.1396 34014POPC HS 9920 9.912 11.545 15.280 -0.5710 1.0226 1.1861 34014POPC O21 9921 9.932 11.367 15.392 -0.8064 0.1500 -0.1946 34014POPC C21 9922 9.997 11.436 15.482 -0.3136 0.7680 -1.0138 34014POPC O22 9923 10.023 11.553 15.494 0.6581 -0.0047 0.6036 34014POPC C22 9924 10.030 11.332 15.596 -0.0032 -0.2771 -0.4097 34014POPC H2R 9925 10.126 11.370 15.637 -0.8582 1.1022 0.3930 34014POPC H2S 9926 10.047 11.230 15.557 -0.6679 -0.1671 -1.0079 34014POPC C3 9927 9.715 11.454 15.334 0.4559 0.6313 -0.2043 34014POPC HX 9928 9.687 11.349 15.356 0.3180 0.2647 -1.9877 34014POPC HY 9929 9.659 11.489 15.244 -1.2319 -0.2733 0.4490 34014POPC O31 9930 9.698 11.552 15.439 -0.0686 -0.2846 0.1184 34014POPC C31 9931 9.575 11.541 15.501 -0.7204 -0.1838 -0.0215 34014POPC O32 9932 9.487 11.468 15.456 0.4674 -0.0125 -0.1151 34014POPC C32 9933 9.586 11.633 15.626 0.0473 0.3992 -0.0331 34014POPC H2X 9934 9.567 11.733 15.581 -0.3486 0.4667 0.2772 34014POPC H2Y 9935 9.691 11.625 15.660 -0.9343 -0.6852 3.1047 34014POPC C23 9936 9.928 11.322 15.714 0.2263 0.1477 -0.4377 34014POPC H3R 9937 9.891 11.419 15.752 -0.4295 -0.0356 -0.5859 34014POPC H3S 9938 9.968 11.268 15.802 -0.1640 1.4253 0.5489 34014POPC C24 9939 9.796 11.249 15.681 -0.2989 -0.4996 0.3283 34014POPC H4R 9940 9.827 11.147 15.648 -1.8366 -0.5015 -1.2570 34014POPC H4S 9941 9.753 11.300 15.593 3.4402 1.9221 -0.3278 34014POPC C25 9942 9.687 11.254 15.795 -0.2529 0.6222 0.1555 34014POPC H5R 9943 9.652 11.359 15.802 -0.3360 0.5896 0.2234 34014POPC H5S 9944 9.728 11.230 15.896 1.9584 -0.4218 -0.9174 34014POPC C26 9945 9.569 11.170 15.739 0.3402 0.2915 -0.3936 34014POPC H6R 9946 9.598 11.064 15.725 -1.2252 -0.0129 -1.5547 34014POPC H6S 9947 9.537 11.216 15.643 -0.2944 -2.8163 -1.7853 34014POPC C27 9948 9.443 11.173 15.834 0.3076 -0.1343 0.0684 34014POPC H7R 9949 9.394 11.273 15.825 0.1033 -0.2147 0.2680 34014POPC H7S 9950 9.459 11.152 15.941 0.0904 1.8790 0.5455 34014POPC C28 9951 9.342 11.066 15.778 0.4071 -0.3973 0.4386 34014POPC H8R 9952 9.379 10.962 15.774 -1.6427 -1.2297 1.7566 34014POPC H8S 9953 9.319 11.098 15.674 1.1558 1.2633 0.7440 34014POPC C29 9954 9.210 11.075 15.847 0.8815 0.1201 0.0897 34014POPC H91 9955 9.144 11.160 15.822 -2.6247 -2.2266 0.6481 34014POPC C210 9956 9.158 10.989 15.944 -0.7641 -0.0195 -0.2394 34014POPC H101 9957 9.053 11.014 15.966 -0.2204 1.0430 1.3302 34014POPC C211 9958 9.218 10.883 16.039 -0.1124 -0.0746 0.0257 34014POPC H11R 9959 9.323 10.856 16.016 -0.0111 0.1900 0.1693 34014POPC H11S 9960 9.152 10.793 16.039 -1.2228 0.7136 -0.5259 34014POPC C212 9961 9.223 10.936 16.187 0.4298 0.1283 -0.1092 34014POPC H12R 9962 9.245 10.849 16.254 -1.2650 -0.2211 0.0290 34014POPC H12S 9963 9.125 10.972 16.224 1.0735 -0.7967 2.7568 34014POPC C213 9964 9.345 11.027 16.213 -0.3345 -0.5003 -0.3771 34014POPC H13R 9965 9.320 11.108 16.142 1.1835 1.8190 1.5647 34014POPC H13S 9966 9.440 10.977 16.185 1.1695 1.5880 0.6832 34014POPC C214 9967 9.351 11.087 16.351 0.7968 -0.3061 0.3578 34014POPC H14R 9968 9.356 11.004 16.424 1.3957 0.1584 0.8640 34014POPC H14S 9969 9.260 11.151 16.360 2.5003 2.2023 1.0330 34014POPC C215 9970 9.453 11.194 16.375 -0.8283 0.4512 -0.1786 34014POPC H15R 9971 9.432 11.291 16.326 -0.8117 0.1463 -0.7893 34014POPC H15S 9972 9.543 11.156 16.323 -0.3653 2.8442 -1.2493 34014POPC C216 9973 9.491 11.210 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34029POPC C2911964 9.872 11.832 16.322 -0.1262 0.3931 0.3117 34029POPC H9111965 9.781 11.850 16.264 -0.6306 0.9072 1.2342 34029POPC C21011966 9.882 11.729 16.409 0.7456 -0.1833 0.3485 34029POPC H10111967 9.795 11.663 16.419 2.2113 -2.0210 1.5335 34029POPC C21111968 9.997 11.697 16.490 -0.7599 0.2034 -0.0308 34029POPC H11R11969 9.984 11.758 16.582 0.7060 1.4631 -0.6154 34029POPC H11S11970 10.098 11.721 16.450 0.1445 0.7919 2.3949 34029POPC C21211971 10.002 11.547 16.541 0.4378 -0.3635 0.9620 34029POPC H12R11972 10.054 11.485 16.465 0.2417 0.9884 -0.3238 34029POPC H12S11973 9.897 11.522 16.568 -0.1111 1.0085 0.1688 34029POPC C21311974 10.095 11.527 16.658 -0.4754 -0.1773 -0.4865 34029POPC H13R11975 10.181 11.596 16.642 -0.7752 0.7723 1.6057 34029POPC H13S11976 10.128 11.421 16.657 -0.6519 -0.2405 -2.4897 34029POPC C21411977 10.027 11.551 16.795 0.1264 -0.5867 -0.2981 34029POPC H14R11978 9.950 11.472 16.805 1.6324 -2.3500 -1.8504 34029POPC H14S11979 9.980 11.651 16.798 -1.5672 -1.3668 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0.2016 34182CLA CLA12720 10.609 3.378 9.713 0.3383 0.3330 -0.0103 34183CLA CLA12721 6.889 0.898 8.563 0.3657 0.0247 -0.1925 34184CLA CLA12722 5.990 9.086 20.688 0.1223 -0.0800 -0.3552 34185CLA CLA12723 1.979 1.189 14.105 0.1408 -0.1196 0.2627 34186CLA CLA12724 2.621 1.461 19.762 -0.0843 -0.1832 0.0331 34187CLA CLA12725 10.807 10.246 20.486 0.1379 -0.3875 -0.1081 34188CLA CLA12726 0.546 4.668 8.631 -0.4289 -0.3203 0.2558 34189CLA CLA12727 3.998 6.945 20.393 -0.5969 0.1452 0.0105 34190CLA CLA12728 5.592 5.385 13.997 0.3657 -0.2923 0.2402 34191CLA CLA12729 2.235 10.542 20.881 0.2620 -0.6286 0.2626 34192CLA CLA12730 7.225 1.131 19.825 -0.3704 -0.0748 0.1988 34193CLA CLA12731 0.217 5.856 1.437 -0.3224 0.0124 -0.1677 34194CLA CLA12732 1.214 6.610 1.589 -0.2609 -0.1995 -0.2787 34195CLA CLA12733 6.805 9.920 22.470 -0.4355 -0.0096 0.0113 34196CLA CLA12734 1.332 1.243 20.725 0.2408 -0.3632 0.2869 34197CLA CLA12735 0.513 7.676 2.026 -0.2937 -0.3042 -0.0511 34198CLA CLA12736 6.738 6.641 22.057 -0.3050 -0.0596 0.1431 34199CLA CLA12737 1.070 8.989 13.910 0.1235 0.2180 -0.2557 34200CLA CLA12738 9.708 0.723 13.989 0.0150 0.1472 -0.0678 34201CLA CLA12739 10.233 8.295 13.061 -0.1282 -0.5349 -0.0762 34202CLA CLA12740 7.225 7.398 22.096 -0.0769 0.2712 0.1455 34203CLA CLA12741 5.028 10.527 13.618 -0.3021 0.0715 0.1748 34204CLA CLA12742 5.185 11.152 12.415 -0.1951 -0.4200 0.2122 34205CLA CLA12743 9.087 7.629 19.782 0.1496 -0.1272 -0.6390 34206CLA CLA12744 1.176 9.561 12.769 -0.2374 -0.4299 0.3748 34207CLA CLA12745 2.121 3.799 13.871 -0.1852 0.1248 0.1846 34208CLA CLA12746 8.494 3.537 14.239 -0.0905 0.1124 0.0203 34209CLA CLA12747 5.209 9.240 10.407 0.1839 -0.1748 -0.2767 34210CLA CLA12748 8.576 7.653 12.002 0.0821 0.0191 -0.0673 34211CLA CLA12749 3.176 10.429 22.333 -0.1209 -0.1805 -0.1062 34212CLA CLA12750 3.450 8.900 19.935 -0.1019 0.1114 -0.8727 34213CLA CLA12751 6.418 2.111 13.378 0.1516 0.0412 0.3952 34214CLA CLA12752 1.875 11.482 13.562 -0.0513 -0.4765 0.1038 34215CLA CLA12753 6.673 2.786 19.700 -0.0715 -0.3180 -0.2423 34216CLA CLA12754 10.437 0.535 20.220 0.1990 -0.4070 -0.1529 34217CLA CLA12755 6.475 5.352 0.257 0.1645 -0.0045 0.3024 34218CLA CLA12756 8.192 8.153 14.630 0.1729 -0.3365 -0.5047 34219CLA CLA12757 7.005 8.919 3.128 0.1009 0.2643 0.2988 34220CLA CLA12758 9.255 7.787 21.004 -0.0801 -0.1324 -0.3115 34221CLA CLA12759 7.288 4.508 13.710 0.1609 0.1050 -0.0305 34222CLA CLA12760 4.179 9.331 20.366 0.2494 0.0341 0.4265 34223CLA CLA12761 1.039 5.072 12.699 0.1702 0.5109 0.2462 34224CLA CLA12762 11.137 2.820 14.223 -0.0361 0.3270 -0.4909 34225CLA CLA12763 7.223 6.987 14.452 -0.0404 -0.4359 -0.1538 34226CLA CLA12764 5.724 1.415 19.871 -0.2193 0.4934 0.5185 34227CLA CLA12765 2.088 5.111 22.217 0.2810 -0.2496 -0.2824 34228CLA CLA12766 5.366 6.887 13.019 -0.1824 -0.0608 0.2720 34229CLA CLA12767 2.296 5.895 21.231 -0.0684 -0.0717 0.2574 34230CLA CLA12768 5.552 4.975 0.297 -0.3642 0.0933 0.1147 34231CLA CLA12769 5.033 5.810 21.872 0.2613 -0.4841 0.2009 34232CLA CLA12770 10.044 9.024 13.830 0.4356 -0.1982 0.2904 34233CLA CLA12771 2.245 6.811 14.527 -0.0943 -0.1293 -0.2381 34234CLA CLA12772 11.542 7.168 1.071 -0.1346 0.2049 0.1191 34235CLA CLA12773 5.662 4.289 19.476 -0.3575 0.5173 -0.2361 34236CLA CLA12774 8.425 2.904 12.417 -0.3629 0.0965 -0.1658 34237CLA CLA12775 8.099 0.506 20.750 0.1119 0.0241 -0.4481 34238TIP3 OH212776 0.503 7.440 2.566 0.2929 -0.3632 0.0191 34238TIP3 H112777 0.528 7.355 2.601 0.8891 -0.0583 0.3635 34238TIP3 H212778 0.586 7.480 2.539 -0.1461 -0.6235 -1.8553 34239TIP3 OH212779 10.920 2.343 2.784 -0.0954 0.0777 -0.5290 34239TIP3 H112780 10.980 2.402 2.830 -0.6753 -1.2584 2.1328 34239TIP3 H212781 10.833 2.379 2.803 -0.3002 0.7883 -2.5824 34240TIP3 OH212782 10.135 4.905 19.761 -0.1148 -0.2864 -0.4201 34240TIP3 H112783 10.105 4.978 19.706 2.0729 0.8402 -0.2344 34240TIP3 H212784 10.223 4.931 19.789 0.0799 -2.2828 1.0188 34241TIP3 OH212785 3.619 11.331 0.800 0.6444 -0.1852 0.3325 34241TIP3 H112786 3.701 11.316 0.848 1.6741 1.2788 -0.8549 34241TIP3 H212787 3.648 11.365 0.715 -1.2003 0.0576 -0.2302 34242TIP3 OH212788 4.843 0.455 0.328 0.2145 0.4391 0.0924 34242TIP3 H112789 4.811 0.368 0.303 -0.9977 1.5934 -2.9411 34242TIP3 H212790 4.937 0.452 0.310 0.2365 -0.3381 0.3180 34243TIP3 OH212791 8.521 4.724 19.373 0.0110 0.8173 0.0353 34243TIP3 H112792 8.509 4.635 19.340 0.0062 0.3963 1.1285 34243TIP3 H212793 8.450 4.775 19.334 0.4088 0.5108 -1.1353 34244TIP3 OH212794 3.139 4.303 2.168 -0.2504 -0.2189 0.2697 34244TIP3 H112795 3.123 4.367 2.237 -0.0023 0.7288 -0.5265 34244TIP3 H212796 3.140 4.218 2.213 -1.3730 0.2470 1.2387 34245TIP3 OH212797 9.219 7.635 2.163 -0.9267 0.0011 -0.6807 34245TIP3 H112798 9.294 7.580 2.185 -0.0949 1.4782 0.3409 34245TIP3 H212799 9.143 7.578 2.174 -0.1248 -0.8639 0.6279 34246TIP3 OH212800 7.267 0.599 0.228 0.5723 -0.5897 0.4778 34246TIP3 H112801 7.299 0.527 0.283 -1.4088 -2.3094 -0.4670 34246TIP3 H212802 7.317 0.591 0.147 0.3585 -0.9444 0.3749 34247TIP3 OH212803 0.190 4.388 19.693 -0.1145 0.2530 -0.1895 34247TIP3 H112804 0.195 4.315 19.631 -0.6063 0.3060 -0.2998 34247TIP3 H212805 0.153 4.349 19.772 2.3681 -0.2690 0.8058 34248TIP3 OH212806 5.234 5.939 0.962 0.1535 -0.0337 0.2745 34248TIP3 H112807 5.268 5.851 0.944 2.2053 0.2724 2.2505 34248TIP3 H212808 5.154 5.924 1.012 0.9625 -0.7920 1.3748 34249TIP3 OH212809 6.673 7.169 1.643 -0.2174 0.1019 -0.0519 34249TIP3 H112810 6.609 7.098 1.652 -0.6429 0.2944 -1.4134 34249TIP3 H212811 6.727 7.144 1.569 -0.0251 0.9465 -0.2053 34250TIP3 OH212812 4.699 11.145 21.003 0.3929 -0.1595 -0.1000 34250TIP3 H112813 4.704 11.086 20.927 -1.2494 0.8801 -1.0895 34250TIP3 H212814 4.772 11.118 21.059 1.1528 -1.5237 -1.6393 34251TIP3 OH212815 10.411 4.730 3.512 -0.3643 0.0066 0.2284 34251TIP3 H112816 10.400 4.697 3.601 -0.4633 -2.0329 -0.4756 34251TIP3 H212817 10.334 4.784 3.497 0.8299 2.4180 2.1559 34252TIP3 OH212818 1.178 2.693 22.078 0.0773 -0.4071 0.1902 34252TIP3 H112819 1.085 2.674 22.086 0.1688 -0.4318 1.3729 34252TIP3 H212820 1.204 2.650 21.996 -1.0110 -0.1035 -0.3339 34253TIP3 OH212821 7.320 0.336 2.847 -0.2664 0.2295 0.2494 34253TIP3 H112822 7.349 0.267 2.788 0.2410 0.7921 -0.1738 34253TIP3 H212823 7.296 0.291 2.928 2.9706 -0.1938 1.0906 34254TIP3 OH212824 5.349 8.314 19.376 -0.7250 -0.4761 -0.0822 34254TIP3 H112825 5.442 8.327 19.396 -0.4649 -2.0753 -0.1689 34254TIP3 H212826 5.323 8.395 19.332 1.2741 -0.9594 -2.3612 34255TIP3 OH212827 1.439 1.880 18.322 0.1654 -0.1610 -0.1758 34255TIP3 H112828 1.524 1.914 18.293 0.1338 -0.5372 -0.7217 34255TIP3 H212829 1.461 1.809 18.382 0.2321 0.8704 1.0657 34256TIP3 OH212830 8.445 9.402 18.675 0.0063 0.0991 -0.1900 34256TIP3 H112831 8.383 9.471 18.652 -1.4646 -1.2635 -0.5021 34256TIP3 H212832 8.432 9.336 18.607 0.8051 -0.8314 0.5464 34257TIP3 OH212833 10.519 9.978 0.961 -0.7126 -0.7758 -0.5386 34257TIP3 H112834 10.467 9.957 1.039 -0.9277 0.3343 -0.3612 34257TIP3 H212835 10.460 10.031 0.906 0.7267 2.1483 0.5122 34258TIP3 OH212836 5.196 11.024 3.689 0.0871 0.2387 -0.1708 34258TIP3 H112837 5.245 10.966 3.747 1.9207 1.0994 -0.7689 34258TIP3 H212838 5.140 10.966 3.638 1.4669 -0.9734 -0.3742 34259TIP3 OH212839 5.535 8.833 20.537 0.4911 -0.5485 -0.1426 34259TIP3 H112840 5.529 8.811 20.630 0.6026 -1.4398 -0.3367 34259TIP3 H212841 5.551 8.927 20.535 -0.9460 -0.2596 0.7124 34260TIP3 OH212842 9.335 2.159 19.420 0.6760 -0.0921 0.5093 34260TIP3 H112843 9.309 2.243 19.458 -1.2084 -0.8486 0.9862 34260TIP3 H212844 9.282 2.150 19.341 0.4079 -1.1027 0.7878 34261TIP3 OH212845 4.259 1.843 20.902 0.1399 0.0609 0.2791 34261TIP3 H112846 4.239 1.895 20.980 -1.5689 1.5375 -1.0649 34261TIP3 H212847 4.286 1.907 20.836 0.9722 -1.0975 -0.5643 34262TIP3 OH212848 7.637 4.280 22.337 0.6777 -0.0616 0.0962 34262TIP3 H112849 7.660 4.337 22.264 0.1643 0.3973 0.2789 34262TIP3 H212850 7.719 4.238 22.362 1.4134 1.8019 0.9818 34263TIP3 OH212851 7.648 5.032 0.748 -0.0511 -0.3462 -0.4721 34263TIP3 H112852 7.608 4.979 0.817 0.7024 1.0757 1.1371 34263TIP3 H212853 7.735 5.053 0.782 0.0543 1.0193 -1.5256 34264TIP3 OH212854 6.576 10.387 20.826 -0.0811 0.3209 0.2985 34264TIP3 H112855 6.587 10.295 20.850 1.3686 0.3337 -0.2404 34264TIP3 H212856 6.648 10.433 20.870 0.9073 0.7564 -1.6544 34265TIP3 OH212857 0.469 7.024 18.922 -0.3933 0.0068 0.0608 34265TIP3 H112858 0.383 7.020 18.965 -0.3425 -0.1143 0.1511 34265TIP3 H212859 0.456 7.084 18.849 -0.5760 -0.0704 0.0280 34266TIP3 OH212860 5.762 5.434 21.699 -0.9498 0.3502 0.7968 34266TIP3 H112861 5.763 5.526 21.725 0.6228 0.4365 0.5469 34266TIP3 H212862 5.818 5.431 21.621 1.8207 -1.2750 2.6614 34267TIP3 OH212863 5.768 6.781 21.125 0.3541 0.0274 0.2113 34267TIP3 H112864 5.792 6.874 21.125 0.0279 0.1202 1.5122 34267TIP3 H212865 5.846 6.736 21.090 0.9718 0.6721 0.7384 34268TIP3 OH212866 11.287 4.465 2.838 -0.0429 0.2609 0.4228 34268TIP3 H112867 11.360 4.405 2.825 1.7484 2.2278 0.7631 34268TIP3 H212868 11.312 4.517 2.915 -1.9600 0.7889 0.7316 34269TIP3 OH212869 1.989 3.536 3.142 0.3880 -0.0397 0.3731 34269TIP3 H112870 2.057 3.586 3.097 0.5322 0.2027 0.8447 34269TIP3 H212871 2.019 3.531 3.233 -1.3282 2.1346 1.1613 34270TIP3 OH212872 10.805 3.102 22.169 0.2436 -0.3987 0.2171 34270TIP3 H112873 10.816 3.144 22.254 0.9050 -0.8921 0.3757 34270TIP3 H212874 10.889 3.112 22.126 0.4287 -1.6083 0.2757 34271TIP3 OH212875 1.954 10.814 21.507 -0.4225 -0.6239 -0.0007 34271TIP3 H112876 1.869 10.850 21.481 -0.7378 -1.4295 -0.1219 34271TIP3 H212877 2.005 10.814 21.426 0.6907 2.4234 0.5788 34272TIP3 OH212878 5.364 4.085 1.837 -0.2226 -0.3643 0.1303 34272TIP3 H112879 5.280 4.042 1.820 0.4375 -0.5846 -3.2723 34272TIP3 H212880 5.422 4.013 1.862 -0.9406 -0.1959 2.6361 34273TIP3 OH212881 4.448 4.159 20.864 0.0034 0.1755 0.0531 34273TIP3 H112882 4.505 4.102 20.813 -1.0088 -0.2845 -0.6019 34273TIP3 H212883 4.503 4.192 20.935 0.6863 -1.3956 0.2849 34274TIP3 OH212884 5.637 10.094 21.285 0.2255 -0.1368 0.7484 34274TIP3 H112885 5.693 10.169 21.303 2.3740 -1.5919 0.6023 34274TIP3 H212886 5.548 10.126 21.296 1.0758 2.3076 1.0255 34275TIP3 OH212887 6.673 9.796 20.882 -0.4970 -0.2720 -0.2831 34275TIP3 H112888 6.738 9.854 20.841 0.4725 -0.6236 0.7054 34275TIP3 H212889 6.675 9.819 20.975 -1.7620 -0.3367 -0.2318 34276TIP3 OH212890 7.412 10.999 21.542 0.0956 -1.0004 -0.1019 34276TIP3 H112891 7.359 11.062 21.590 -1.1831 0.5119 -3.1860 34276TIP3 H212892 7.363 10.917 21.547 0.0320 -0.8914 1.1802 34277TIP3 OH212893 0.307 11.053 1.293 0.0830 -0.4020 0.1786 34277TIP3 H112894 0.213 11.060 1.276 0.2854 0.0017 -0.8378 34277TIP3 H212895 0.342 11.139 1.273 0.9441 -1.0594 -1.3945 34278TIP3 OH212896 2.757 0.442 18.288 1.1606 -0.2156 0.2469 34278TIP3 H112897 2.695 0.407 18.224 -0.5822 0.8046 1.2776 34278TIP3 H212898 2.840 0.401 18.266 0.0196 -2.0735 -0.8872 34279TIP3 OH212899 5.554 10.480 21.691 -0.1478 0.2419 0.0386 34279TIP3 H112900 5.557 10.398 21.641 1.0014 0.6206 -0.5458 34279TIP3 H212901 5.467 10.480 21.731 -1.2233 0.0491 -2.1582 34280TIP3 OH212902 4.806 8.908 19.335 -0.2314 0.1419 0.7683 34280TIP3 H112903 4.833 8.898 19.244 -3.1271 -1.4616 -0.0185 34280TIP3 H212904 4.772 8.998 19.340 0.3570 0.3883 0.4168 34281TIP3 OH212905 1.831 5.334 21.159 -0.1634 -0.3353 -0.3240 34281TIP3 H112906 1.809 5.388 21.235 -1.3654 -0.8042 -0.3040 34281TIP3 H212907 1.781 5.253 21.172 0.8156 -1.0519 -0.8527 34282TIP3 OH212908 5.896 7.210 21.397 0.0815 -0.3453 0.0572 34282TIP3 H112909 5.861 7.291 21.435 0.0365 -0.0113 -0.6750 34282TIP3 H212910 5.891 7.146 21.468 1.5221 0.6624 1.1299 34283TIP3 OH212911 10.293 1.414 2.910 0.2806 0.8534 -0.0558 34283TIP3 H112912 10.357 1.392 2.843 -1.7071 2.0224 -2.5237 34283TIP3 H212913 10.302 1.509 2.922 1.4220 0.5242 2.3588 34284TIP3 OH212914 5.487 5.939 2.457 0.1827 0.2248 0.6235 34284TIP3 H112915 5.395 5.939 2.430 -0.2854 1.1331 2.1050 34284TIP3 H212916 5.499 5.855 2.501 -0.1617 0.4375 1.1250 34285TIP3 OH212917 5.073 0.246 0.407 0.3182 -0.2860 -0.1128 34285TIP3 H112918 5.059 0.293 0.489 1.3332 0.4544 -0.3462 34285TIP3 H212919 5.004 0.180 0.405 -0.5169 0.5425 0.7044 34286TIP3 OH212920 7.043 7.299 21.234 0.5930 -0.0016 0.4606 34286TIP3 H112921 7.071 7.391 21.241 -1.3208 0.8018 -1.2609 34286TIP3 H212922 6.951 7.305 21.208 0.5918 -2.4329 -0.2647 34287TIP3 OH212923 9.509 8.547 20.770 0.0052 0.1051 0.4543 34287TIP3 H112924 9.527 8.494 20.692 -1.1459 0.4699 -0.0878 34287TIP3 H212925 9.564 8.624 20.760 -0.9504 0.6873 -0.6118 34288TIP3 OH212926 5.492 5.353 2.309 0.0016 -0.2300 -0.1849 34288TIP3 H112927 5.401 5.326 2.294 -0.3150 0.9477 -0.5156 34288TIP3 H212928 5.488 5.449 2.313 1.4335 -0.0656 -1.7238 34289TIP3 OH212929 0.928 10.270 3.163 -0.3568 -0.4928 -0.1604 34289TIP3 H112930 0.971 10.201 3.213 1.3165 0.1790 -0.6166 34289TIP3 H212931 0.894 10.330 3.230 -1.2633 -1.3957 0.2204 34290TIP3 OH212932 1.092 7.912 21.178 0.1168 -0.6492 -0.2780 34290TIP3 H112933 1.054 7.832 21.215 1.4456 -1.0930 0.2017 34290TIP3 H212934 1.018 7.961 21.145 -0.8667 -1.4447 0.6816 34291TIP3 OH212935 5.334 4.120 19.255 0.2341 -0.5874 0.0537 34291TIP3 H112936 5.341 4.025 19.254 -0.8285 -0.6877 -0.8894 34291TIP3 H212937 5.371 4.147 19.339 3.0235 -1.5906 -0.7468 34292TIP3 OH212938 6.112 5.665 1.061 -0.5753 0.2755 0.0419 34292TIP3 H112939 6.195 5.640 1.020 0.0891 0.6502 1.1137 34292TIP3 H212940 6.094 5.596 1.123 -0.9243 0.3441 0.0217 34293TIP3 OH212941 11.099 3.038 1.130 -0.2721 0.0633 0.2437 34293TIP3 H112942 11.174 2.999 1.085 -0.7124 -0.4361 -0.0728 34293TIP3 H212943 11.122 3.036 1.222 1.0954 2.0410 0.0131 34294TIP3 OH212944 5.242 6.398 20.793 0.0030 -0.2541 -0.5574 34294TIP3 H112945 5.192 6.435 20.721 -0.3384 1.9029 0.7004 34294TIP3 H212946 5.287 6.472 20.833 -1.1040 -1.0038 2.4265 34295TIP3 OH212947 2.983 10.667 22.481 -0.4260 -0.1853 -0.8723 34295TIP3 H112948 3.068 10.690 22.445 0.2220 -0.4103 0.4599 34295TIP3 H212949 2.983 10.571 22.482 -0.2857 -0.1823 0.0400 34296TIP3 OH212950 1.749 1.138 19.882 -0.5457 -0.1631 -0.3396 34296TIP3 H112951 1.801 1.179 19.813 1.7443 1.0073 1.9176 34296TIP3 H212952 1.665 1.183 19.878 0.0588 0.9337 -1.3767 34297TIP3 OH212953 10.335 8.308 21.693 0.0140 -0.9907 0.7052 34297TIP3 H112954 10.270 8.370 21.726 -0.9974 -2.1690 0.9923 34297TIP3 H212955 10.292 8.266 21.619 0.6269 -1.4677 0.6127 34298TIP3 OH212956 0.788 3.790 20.301 -0.1215 -0.0552 0.1834 34298TIP3 H112957 0.697 3.816 20.291 -0.6542 -1.0365 1.9865 34298TIP3 H212958 0.791 3.698 20.274 0.0091 -0.4352 1.4236 34299TIP3 OH212959 2.171 4.312 20.273 -0.2131 0.2030 0.4859 34299TIP3 H112960 2.084 4.351 20.270 -0.3793 -0.2620 -1.6369 34299TIP3 H212961 2.196 4.318 20.366 -2.5101 0.2602 1.1530 34300TIP3 OH212962 10.251 7.472 18.446 -0.0322 -0.2860 -0.2328 34300TIP3 H112963 10.244 7.410 18.519 -0.3004 0.5856 0.4987 34300TIP3 H212964 10.175 7.453 18.391 -0.9678 0.4026 0.7938 34301TIP3 OH212965 7.721 7.753 0.669 0.1820 -0.1496 0.3905 34301TIP3 H112966 7.685 7.822 0.724 -2.3492 -2.5468 2.0155 34301TIP3 H212967 7.646 7.698 0.647 1.7444 -1.4043 -2.4207 34302TIP3 OH212968 2.270 0.716 21.419 -0.0525 0.1498 0.1598 34302TIP3 H112969 2.303 0.805 21.427 2.3556 -0.5156 -1.4228 34302TIP3 H212970 2.190 0.725 21.367 -0.0096 1.3908 0.2794 34303TIP3 OH212971 0.382 10.200 0.984 0.1537 -0.2072 -0.0462 34303TIP3 H112972 0.476 10.217 0.985 0.2273 -0.0532 -2.3680 34303TIP3 H212973 0.352 10.219 1.073 1.8171 2.6692 0.0223 34304TIP3 OH212974 9.419 8.347 21.921 0.3813 0.2278 -0.1150 34304TIP3 H112975 9.419 8.433 21.878 2.4503 0.4248 0.1707 34304TIP3 H212976 9.382 8.365 22.008 0.4743 0.7633 -0.1808 34305TIP3 OH212977 4.815 10.173 2.555 0.1650 0.1986 -0.3094 34305TIP3 H112978 4.799 10.254 2.603 1.7649 -0.1863 0.9548 34305TIP3 H212979 4.752 10.175 2.482 -0.3889 2.1548 0.1766 34306TIP3 OH212980 1.570 10.250 1.841 0.1049 0.5323 -0.1490 34306TIP3 H112981 1.479 10.235 1.866 0.2959 -1.9012 -0.6300 34306TIP3 H212982 1.569 10.329 1.788 -1.6582 0.7458 0.1610 34307TIP3 OH212983 10.281 0.171 20.634 0.1905 -0.0004 -0.0446 34307TIP3 H112984 10.252 0.262 20.641 -0.0996 -0.1423 0.7797 34307TIP3 H212985 10.356 0.173 20.575 1.0813 0.9816 1.0841 34308TIP3 OH212986 8.682 8.833 2.882 -0.2706 0.2099 0.0934 34308TIP3 H112987 8.615 8.798 2.941 0.5147 0.6659 1.2740 34308TIP3 H212988 8.744 8.879 2.939 -0.1122 1.6863 -1.1800 34309TIP3 OH212989 1.352 1.446 2.672 0.2731 0.3256 0.6739 34309TIP3 H112990 1.401 1.430 2.753 -2.2945 1.1677 2.4953 34309TIP3 H212991 1.323 1.359 2.643 2.1227 -0.1040 -0.0431 34310TIP3 OH212992 7.480 2.176 22.386 0.4521 0.1422 -0.2900 34310TIP3 H112993 7.455 2.089 22.356 -1.0788 0.1284 0.8860 34310TIP3 H212994 7.399 2.215 22.417 1.5553 0.8865 1.8869 34311TIP3 OH212995 11.408 6.878 19.037 0.6094 -0.3983 -0.5825 34311TIP3 H112996 11.349 6.816 18.994 0.2388 -0.6493 0.2670 34311TIP3 H212997 11.367 6.964 19.023 1.4746 -0.2253 -2.3524 34312TIP3 OH212998 10.245 4.294 21.074 0.2788 0.4134 0.6534 34312TIP3 H112999 10.305 4.345 21.019 0.8153 -0.9742 -0.0930 34312TIP3 H213000 10.250 4.205 21.039 2.5256 -1.1592 4.4395 34313TIP3 OH213001 3.456 7.991 2.125 -0.3060 -0.6153 0.6058 34313TIP3 H113002 3.441 7.899 2.148 -0.5904 -1.1890 -1.6317 34313TIP3 H213003 3.550 7.998 2.113 -0.1741 -0.3513 1.6984 34314TIP3 OH213004 3.282 6.131 1.026 -0.4174 -0.1950 0.2200 34314TIP3 H113005 3.240 6.210 1.062 -0.5982 0.2707 -0.9480 34314TIP3 H213006 3.213 6.064 1.028 -0.3583 -0.2357 0.9324 34315TIP3 OH213007 6.457 7.584 21.870 -0.2176 0.3088 -0.0478 34315TIP3 H113008 6.514 7.608 21.944 0.0338 0.1763 -0.1957 34315TIP3 H213009 6.383 7.644 21.876 0.0080 0.5800 0.0655 34316TIP3 OH213010 6.863 0.036 20.753 -0.1257 -0.2728 -0.1440 34316TIP3 H113011 6.874 -0.053 20.720 -0.5067 -0.4650 0.2408 34316TIP3 H213012 6.830 0.086 20.679 2.3664 0.1215 -1.1055 34317TIP3 OH213013 5.361 11.536 21.810 0.4217 0.1777 0.0422 34317TIP3 H113014 5.378 11.449 21.771 1.5403 1.3342 -2.2737 34317TIP3 H213015 5.275 11.561 21.777 -0.6200 -0.6340 1.9841 34318TIP3 OH213016 9.514 5.453 22.065 0.2238 0.1485 0.0462 34318TIP3 H113017 9.475 5.522 22.119 -1.4756 0.6602 -1.6958 34318TIP3 H213018 9.449 5.383 22.067 0.6363 -0.2473 -0.4540 34319TIP3 OH213019 11.206 9.037 3.408 0.0233 0.2134 0.1993 34319TIP3 H113020 11.210 9.095 3.484 -0.2928 -0.9017 1.0818 34319TIP3 H213021 11.116 9.006 3.406 0.2305 -0.3854 -0.1563 34320TIP3 OH213022 8.143 6.013 0.447 0.2923 1.0156 0.3584 34320TIP3 H113023 8.121 6.025 0.540 0.6846 1.7533 0.3619 34320TIP3 H213024 8.058 6.015 0.403 0.1791 1.7870 0.5902 34321TIP3 OH213025 0.278 3.727 19.173 0.0626 -0.5678 0.6893 34321TIP3 H113026 0.232 3.644 19.181 -4.7795 1.6425 -0.8677 34321TIP3 H213027 0.259 3.773 19.254 0.0895 0.1842 0.2756 34322TIP3 OH213028 8.791 5.683 0.073 0.3080 0.0225 0.7949 34322TIP3 H113029 8.772 5.757 0.015 2.6104 -0.4027 -0.6029 34322TIP3 H213030 8.736 5.612 0.038 1.5551 -0.1922 -0.8799 34323TIP3 OH213031 9.410 7.575 21.507 -0.5418 -0.3160 -0.7064 34323TIP3 H113032 9.402 7.598 21.600 -0.1851 -1.7858 -0.2754 34323TIP3 H213033 9.495 7.532 21.500 -1.0223 -1.2009 -1.4760 34324TIP3 OH213034 6.570 2.160 19.821 0.0469 0.2449 -0.0139 34324TIP3 H113035 6.546 2.095 19.755 1.3178 -0.2001 -0.0681 34324TIP3 H213036 6.614 2.230 19.772 1.5794 -0.3890 0.3967 34325TIP3 OH213037 7.328 7.346 20.875 -0.0124 0.5405 -0.2773 34325TIP3 H113038 7.263 7.279 20.898 -1.1435 1.0420 -1.8020 34325TIP3 H213039 7.344 7.393 20.956 -1.4153 0.2491 0.2041 34326TIP3 OH213040 1.899 1.219 19.646 -0.1318 0.0621 -0.2110 34326TIP3 H113041 1.842 1.201 19.571 -0.7970 1.6565 -0.1340 34326TIP3 H213042 1.929 1.309 19.633 1.0178 -0.1697 0.6339 34327TIP3 OH213043 6.512 11.328 20.617 0.3455 -1.0595 0.3485 34327TIP3 H113044 6.508 11.246 20.567 -0.7766 0.2775 -1.8903 34327TIP3 H213045 6.593 11.370 20.587 0.5968 -1.0474 1.0278 34328TIP3 OH213046 2.261 0.182 20.634 0.0996 -0.0172 -0.0919 34328TIP3 H113047 2.252 0.201 20.541 -0.8705 -1.6539 -0.3578 34328TIP3 H213048 2.271 0.087 20.639 1.9980 0.1958 1.3663 34329TIP3 OH213049 9.026 1.042 22.448 -0.4209 0.4386 0.1156 34329TIP3 H113050 8.979 1.015 22.369 1.6988 -1.0727 -0.7046 34329TIP3 H213051 8.983 0.994 22.519 1.5056 -3.2973 -0.9661 34330TIP3 OH213052 1.232 1.565 19.440 -0.0583 0.4893 -0.1516 34330TIP3 H113053 1.293 1.624 19.483 1.3220 -0.3546 -0.8646 34330TIP3 H213054 1.151 1.615 19.432 0.6393 1.7656 0.5160 34331TIP3 OH213055 9.515 8.686 0.325 0.1269 0.3942 -0.5365 34331TIP3 H113056 9.582 8.670 0.258 0.6163 0.2934 -0.0358 34331TIP3 H213057 9.516 8.781 0.337 0.0237 0.4140 -0.6895 34332TIP3 OH213058 1.103 4.326 0.133 0.1916 -0.1357 0.1128 34332TIP3 H113059 1.118 4.276 0.214 1.7353 1.5667 0.9467 34332TIP3 H213060 1.014 4.359 0.142 -0.1104 -1.0085 0.5045 34333TIP3 OH213061 10.853 3.806 20.354 -0.6879 -0.3038 0.3411 34333TIP3 H113062 10.814 3.783 20.269 0.9055 -1.8447 -0.0438 34333TIP3 H213063 10.906 3.883 20.336 0.9838 -1.5865 -0.5365 34334TIP3 OH213064 5.526 5.830 20.785 0.2043 0.3667 -0.4502 34334TIP3 H113065 5.562 5.854 20.870 -0.4526 0.2516 -0.1342 34334TIP3 H213066 5.512 5.736 20.791 -0.4200 0.4588 -0.4659 34335TIP3 OH213067 3.846 2.402 21.698 -0.5826 0.0500 0.2865 34335TIP3 H113068 3.764 2.450 21.708 -0.6061 0.0898 -0.1037 34335TIP3 H213069 3.841 2.332 21.764 0.3295 1.7461 2.2946 34336TIP3 OH213070 10.191 6.959 22.404 0.3535 0.2819 -0.5705 34336TIP3 H113071 10.236 7.030 22.451 1.2021 0.5754 -1.7796 34336TIP3 H213072 10.257 6.891 22.396 -0.6061 -0.9061 1.0386 34337TIP3 OH213073 11.113 2.945 19.644 0.6062 0.3153 -0.3017 34337TIP3 H113074 11.092 2.880 19.710 -0.0297 -0.8369 -1.5883 34337TIP3 H213075 11.046 3.013 19.655 -0.3521 -0.5544 -0.6700 34338TIP3 OH213076 9.205 10.732 0.583 -0.4256 -0.8614 0.3600 34338TIP3 H113077 9.111 10.747 0.593 -0.1664 2.2979 -0.7775 34338TIP3 H213078 9.214 10.694 0.496 -0.5823 0.7941 -0.4216 34339TIP3 OH213079 5.734 0.014 19.360 -0.0740 0.1401 -0.2301 34339TIP3 H113080 5.770 0.044 19.277 0.4253 2.3724 0.6997 34339TIP3 H213081 5.801 -0.044 19.396 0.5923 0.7294 -0.5076 34340TIP3 OH213082 8.619 10.166 3.616 0.2196 0.0687 0.2678 34340TIP3 H113083 8.600 10.074 3.637 0.3726 0.1877 0.9540 34340TIP3 H213084 8.711 10.166 3.589 -0.4179 -0.3644 -2.1899 34341TIP3 OH213085 9.132 10.471 19.639 0.4342 -0.4224 0.0215 34341TIP3 H113086 9.160 10.429 19.720 0.6280 0.4248 0.4064 34341TIP3 H213087 9.096 10.555 19.667 0.1169 -0.3003 -0.7340 34342TIP3 OH213088 2.727 9.751 1.033 0.2247 -0.2944 -0.5466 34342TIP3 H113089 2.821 9.736 1.024 0.0445 -1.8278 -0.2011 34342TIP3 H213090 2.716 9.846 1.021 1.9186 0.0631 0.4360 34343TIP3 OH213091 2.861 9.442 20.612 -0.3369 -0.0144 0.9218 34343TIP3 H113092 2.816 9.497 20.547 0.0131 -1.1044 -0.2680 34343TIP3 H213093 2.926 9.500 20.651 -0.7130 0.7254 0.4873 34344TIP3 OH213094 8.997 4.131 22.399 0.4447 0.5222 0.4917 34344TIP3 H113095 9.069 4.156 22.340 -1.6494 0.8195 -2.1298 34344TIP3 H213096 8.988 4.037 22.389 -2.2403 0.9306 -2.8176 34345TIP3 OH213097 5.072 0.140 1.749 0.4806 -0.4421 -0.5175 34345TIP3 H113098 5.157 0.099 1.732 0.8661 0.2118 -0.1892 34345TIP3 H213099 5.055 0.193 1.670 0.1225 -0.9853 -0.8125 34346TIP3 OH213100 6.584 10.544 20.586 0.4808 -0.0882 -0.6144 34346TIP3 H113101 6.559 10.495 20.664 -2.5079 1.5463 -0.3961 34346TIP3 H213102 6.580 10.481 20.514 -2.2472 -0.4959 -0.1996 34347TIP3 OH213103 3.244 5.985 20.976 0.1502 -1.1948 0.0112 34347TIP3 H113104 3.152 5.971 20.953 0.5258 -3.2011 -0.4956 34347TIP3 H213105 3.291 5.967 20.895 0.9817 0.5491 0.0677 34348TIP3 OH213106 1.398 10.574 0.804 0.2582 0.1739 0.1785 34348TIP3 H113107 1.326 10.542 0.858 0.4953 0.0895 0.4472 34348TIP3 H213108 1.379 10.666 0.790 1.0092 0.6044 1.7554 34349TIP3 OH213109 10.128 2.663 20.638 0.2088 0.4187 -0.6644 34349TIP3 H113110 10.052 2.705 20.597 -0.5433 0.0898 0.3467 34349TIP3 H213111 10.134 2.578 20.596 -0.1834 0.3232 -0.5340 34350TIP3 OH213112 0.329 8.776 20.957 -0.4462 0.1360 -0.3393 34350TIP3 H113113 0.270 8.752 20.885 -0.8649 3.5281 -1.3046 34350TIP3 H213114 0.411 8.729 20.937 -1.5129 -1.4389 -1.2489 34351TIP3 OH213115 10.872 5.095 22.228 -0.2655 0.3385 -0.2766 34351TIP3 H113116 10.889 5.181 22.265 -0.6034 0.7702 -1.0875 34351TIP3 H213117 10.959 5.057 22.215 -0.1585 -0.0794 1.5033 34352TIP3 OH213118 9.133 8.852 20.257 0.3532 -0.1541 -0.5767 34352TIP3 H113119 9.167 8.825 20.343 -0.9112 -0.1006 -0.0316 34352TIP3 H213120 9.139 8.947 20.258 2.3325 -0.2152 -1.4408 34353TIP3 OH213121 4.315 4.147 21.818 -0.2748 -0.0317 0.3984 34353TIP3 H113122 4.402 4.125 21.785 -0.3223 0.2894 0.0506 34353TIP3 H213123 4.255 4.101 21.759 -0.3434 -0.1219 0.5374 34354TIP3 OH213124 2.469 10.701 0.056 0.5433 -0.3047 0.0583 34354TIP3 H113125 2.433 10.616 0.032 -0.4706 -0.0937 0.7334 34354TIP3 H213126 2.419 10.764 0.004 -0.1987 -0.0001 1.0888 34355TIP3 OH213127 5.246 3.065 0.091 0.5228 0.8732 -0.4948 34355TIP3 H113128 5.331 3.093 0.124 0.1349 1.9032 -0.3341 34355TIP3 H213129 5.266 2.993 0.031 1.2338 -1.2270 2.0929 34356TIP3 OH213130 7.551 11.294 1.465 -0.0825 0.6241 -0.3407 34356TIP3 H113131 7.499 11.371 1.487 0.6097 0.4777 2.0310 34356TIP3 H213132 7.504 11.220 1.504 1.1461 0.3256 0.6194 34357TIP3 OH213133 10.385 3.150 2.271 0.3351 0.1871 -0.3252 34357TIP3 H113134 10.320 3.191 2.327 1.5829 0.4594 0.9621 34357TIP3 H213135 10.467 3.194 2.292 1.0005 -0.3232 -1.7264 34358TIP3 OH213136 4.505 1.341 20.861 -0.1332 0.5496 0.1374 34358TIP3 H113137 4.592 1.380 20.860 0.8335 -1.4358 -1.7784 34358TIP3 H213138 4.514 1.267 20.922 -0.0190 -0.5269 -1.1565 34359TIP3 OH213139 4.536 2.724 1.388 -0.7285 0.4074 0.2411 34359TIP3 H113140 4.451 2.741 1.347 -0.5663 2.4012 0.6173 34359TIP3 H213141 4.599 2.731 1.316 -0.6242 2.0531 0.4475 34360TIP3 OH213142 2.636 6.623 1.536 -0.4473 -0.1165 -0.1109 34360TIP3 H113143 2.697 6.560 1.576 0.8631 0.8660 -0.4774 34360TIP3 H213144 2.602 6.578 1.459 0.5306 -0.3539 -0.4179 34361TIP3 OH213145 11.051 4.023 20.295 0.0142 -0.5466 0.3891 34361TIP3 H113146 11.062 4.015 20.200 -1.0798 -2.6609 0.3937 34361TIP3 H213147 11.139 4.010 20.330 0.7820 2.0350 -0.3391 34362TIP3 OH213148 0.313 4.716 20.189 -0.0105 -0.8292 0.0570 34362TIP3 H113149 0.259 4.734 20.266 -0.0404 -1.9430 0.3078 34362TIP3 H213150 0.375 4.789 20.186 -0.1213 -0.6850 1.0291 34363TIP3 OH213151 2.402 6.892 22.214 0.1938 -0.3431 -0.1303 34363TIP3 H113152 2.350 6.933 22.144 -1.5264 -1.1025 0.6443 34363TIP3 H213153 2.432 6.809 22.176 2.4703 0.8680 -1.2018 34364TIP3 OH213154 2.121 6.168 1.929 0.2158 -0.3344 0.7525 34364TIP3 H113155 2.192 6.178 1.865 0.8837 -0.6091 1.4234 34364TIP3 H213156 2.140 6.234 1.996 0.7860 -1.4774 1.7658 34365TIP3 OH213157 10.301 1.958 21.214 0.4353 0.2108 -0.1278 34365TIP3 H113158 10.289 1.909 21.296 -0.0668 -0.6382 -0.6960 34365TIP3 H213159 10.393 1.984 21.216 0.7719 -0.9265 0.1045 34366TIP3 OH213160 6.102 4.256 0.787 0.1298 -0.6419 -0.0942 34366TIP3 H113161 6.124 4.277 0.878 -0.5813 -2.2450 0.4894 34366TIP3 H213162 6.145 4.324 0.735 -0.0085 0.6905 1.4734 34367TIP3 OH213163 1.066 1.724 0.212 -0.4526 0.0644 0.4638 34367TIP3 H113164 1.025 1.791 0.267 0.2357 1.9887 -1.2550 34367TIP3 H213165 1.012 1.721 0.134 1.1001 0.6981 -0.6816 34368TIP3 OH213166 3.630 0.391 20.046 -0.0314 -0.0637 0.1052 34368TIP3 H113167 3.546 0.430 20.071 -0.7458 -2.0112 0.9376 34368TIP3 H213168 3.662 0.348 20.126 0.7418 -1.0984 -0.7220 34369TIP3 OH213169 3.863 4.694 19.864 -0.3362 0.4444 0.0197 34369TIP3 H113170 3.914 4.631 19.812 -0.8828 0.0947 -0.1012 34369TIP3 H213171 3.908 4.698 19.948 0.6520 1.1236 -0.5091 34370TIP3 OH213172 9.834 0.516 20.332 -0.4040 -0.4263 -0.0173 34370TIP3 H113173 9.745 0.550 20.329 -0.8057 -1.4499 -0.0522 34370TIP3 H213174 9.885 0.578 20.279 -0.9741 0.4757 0.4753 34371TIP3 OH213175 5.381 0.390 20.530 0.8070 0.2555 0.1441 34371TIP3 H113176 5.477 0.383 20.522 0.8633 -0.0171 1.0052 34371TIP3 H213177 5.353 0.301 20.551 0.4632 0.5452 0.9243 34372TIP3 OH213178 2.995 2.211 19.581 0.1602 0.1965 -0.3179 34372TIP3 H113179 3.055 2.218 19.655 0.1078 -0.1861 -0.2355 34372TIP3 H213180 2.956 2.298 19.573 0.3139 0.2929 -0.0235 34373TIP3 OH213181 10.715 1.245 1.546 0.2575 -0.7053 -0.2482 34373TIP3 H113182 10.655 1.256 1.620 1.7387 -0.3407 0.9531 34373TIP3 H213183 10.773 1.174 1.573 2.2751 0.9349 0.0013 34374TIP3 OH213184 10.168 3.057 21.922 0.0531 0.7307 -0.4108 34374TIP3 H113185 10.153 3.105 22.004 0.4078 -1.4589 1.0171 34374TIP3 H213186 10.238 3.106 21.878 1.7363 0.5648 1.8789 34375TIP3 OH213187 1.092 11.298 22.062 -0.5256 0.4676 -0.2657 34375TIP3 H113188 1.061 11.225 22.116 0.4150 0.4584 0.2870 34375TIP3 H213189 1.168 11.332 22.110 -1.2443 2.1349 -0.2383 34376TIP3 OH213190 0.202 3.948 21.075 -0.0215 -0.6294 -0.0640 34376TIP3 H113191 0.180 4.002 20.999 -2.0256 -1.9688 -0.5027 34376TIP3 H213192 0.156 3.989 21.148 0.9162 -0.0462 0.2158 34377TIP3 OH213193 8.301 7.865 0.006 0.4191 -0.3212 -0.2551 34377TIP3 H113194 8.369 7.853 -0.060 1.0116 1.4771 -0.0432 34377TIP3 H213195 8.338 7.928 0.067 -1.0814 -0.0066 0.3849 34378TIP3 OH213196 5.308 5.738 19.965 0.0169 0.7802 -0.3203 34378TIP3 H113197 5.264 5.695 19.892 1.3608 -0.5151 -0.4260 34378TIP3 H213198 5.363 5.669 20.003 0.8210 1.9458 0.6886 34379TIP3 OH213199 4.589 4.780 21.481 0.1706 0.3269 0.2083 34379TIP3 H113200 4.551 4.827 21.555 -2.3795 0.9931 -1.4132 34379TIP3 H213201 4.552 4.692 21.487 -0.6670 0.6079 -0.6723 34380TIP3 OH213202 5.897 4.036 18.412 0.5720 -0.0305 0.0446 34380TIP3 H113203 5.822 3.994 18.453 0.8984 -1.8615 -1.1524 34380TIP3 H213204 5.874 4.129 18.410 -0.7372 -0.2736 1.5674 34381TIP3 OH213205 6.569 3.072 19.800 -0.1577 -0.2399 0.3523 34381TIP3 H113206 6.620 2.997 19.771 -0.2237 0.2745 -1.1914 34381TIP3 H213207 6.632 3.126 19.847 0.2415 -0.5768 0.2179 34382TIP3 OH213208 6.142 5.890 0.462 0.0688 -0.4020 0.2550 34382TIP3 H113209 6.218 5.832 0.470 1.2622 0.9864 -0.5382 34382TIP3 H213210 6.150 5.951 0.535 0.3928 0.4762 -0.4952 34383TIP3 OH213211 7.195 3.107 1.148 0.2155 0.1936 0.6339 34383TIP3 H113212 7.192 3.080 1.240 0.3365 -0.1054 0.5494 34383TIP3 H213213 7.263 3.053 1.109 -1.3465 -1.2897 -0.1538 34384TIP3 OH213214 5.357 1.629 1.691 0.5824 0.8190 -0.2737 34384TIP3 H113215 5.387 1.698 1.750 -0.7131 1.5447 -0.4253 34384TIP3 H213216 5.292 1.671 1.636 0.1316 -0.4023 -0.7107 34385TIP3 OH213217 2.637 6.523 19.591 0.2272 0.2110 -0.5763 34385TIP3 H113218 2.658 6.439 19.632 2.0640 0.2550 -1.3416 34385TIP3 H213219 2.584 6.499 19.514 -0.2765 -0.1321 -0.1330 34386TIP3 OH213220 4.588 1.141 21.067 -0.1559 0.1899 0.5804 34386TIP3 H113221 4.672 1.164 21.107 2.2980 -2.5681 -2.3991 34386TIP3 H213222 4.608 1.065 21.012 -4.5083 -0.1584 -0.8881 34387TIP3 OH213223 11.580 1.141 22.412 -0.0920 0.0976 -0.1423 34387TIP3 H113224 11.515 1.119 22.479 -0.5170 -0.1511 -0.6279 34387TIP3 H213225 11.617 1.057 22.386 0.6767 0.2692 0.3729 34388TIP3 OH213226 4.754 9.971 21.912 -0.2260 0.2830 0.1927 34388TIP3 H113227 4.703 10.027 21.853 -0.4341 -0.4137 -0.2960 34388TIP3 H213228 4.704 9.973 21.994 -1.1700 -0.5576 -0.3435 34389TIP3 OH213229 4.181 7.063 21.239 0.6714 -0.4693 -0.5888 34389TIP3 H113230 4.116 7.015 21.187 -0.9051 1.7423 -0.7728 34389TIP3 H213231 4.130 7.119 21.296 2.4344 -0.8603 1.4944 34390TIP3 OH213232 2.709 4.672 20.168 0.5183 -0.1223 -0.5901 34390TIP3 H113233 2.736 4.670 20.260 -1.6611 -1.1872 0.0835 34390TIP3 H213234 2.790 4.692 20.120 2.1834 -1.6626 1.3719 34391TIP3 OH213235 5.570 7.106 2.489 -0.0689 -0.4194 0.7212 34391TIP3 H113236 5.533 7.194 2.489 -2.6215 -1.3942 -0.3038 34391TIP3 H213237 5.618 7.100 2.406 1.3987 0.4088 1.4521 34392TIP3 OH213238 5.095 9.505 19.253 -0.0310 -0.0936 0.2995 34392TIP3 H113239 5.127 9.459 19.330 0.5688 0.0358 0.1287 34392TIP3 H213240 5.132 9.457 19.179 -0.6067 -0.2176 0.0874 34393TIP3 OH213241 6.229 5.318 0.094 -0.1966 -0.5822 0.5135 34393TIP3 H113242 6.235 5.413 0.101 -0.1842 -0.5061 -0.3898 34393TIP3 H213243 6.276 5.285 0.170 0.2454 0.1378 0.5571 34394TIP3 OH213244 10.602 10.829 20.662 -0.5914 -0.5949 0.6988 34394TIP3 H113245 10.540 10.867 20.724 1.0240 0.1552 1.9188 34394TIP3 H213246 10.674 10.798 20.716 0.0468 -1.5961 -0.6672 34395TIP3 OH213247 6.750 1.040 18.916 -0.0849 -0.3569 -0.2913 34395TIP3 H113248 6.777 1.014 19.004 -1.7876 -0.3076 0.2940 34395TIP3 H213249 6.799 0.983 18.857 0.6945 -0.7461 0.7086 34396TIP3 OH213250 2.530 9.304 18.930 -0.7030 0.0724 -0.3744 34396TIP3 H113251 2.504 9.396 18.917 0.4004 0.1948 -2.0513 34396TIP3 H213252 2.619 9.310 18.964 -1.0780 -0.3959 0.7380 34397TIP3 OH213253 3.623 4.708 22.364 0.0136 0.3679 -0.3124 34397TIP3 H113254 3.598 4.703 22.457 -0.2209 1.0790 -0.3306 34397TIP3 H213255 3.540 4.710 22.317 0.1346 -0.3258 -0.5632 34398TIP3 OH213256 2.253 5.651 20.297 -0.4668 -0.0209 0.0257 34398TIP3 H113257 2.295 5.678 20.379 0.4597 -0.7862 -0.1782 34398TIP3 H213258 2.276 5.558 20.288 -0.3923 0.1063 -1.1954 34399TIP3 OH213259 11.437 3.173 21.743 -0.0612 -0.0547 0.1365 34399TIP3 H113260 11.432 3.167 21.648 -1.8573 -0.2470 0.2144 34399TIP3 H213261 11.453 3.083 21.772 0.7922 0.0489 0.0301 34400TIP3 OH213262 8.480 6.917 19.513 -0.7275 0.6839 -0.0320 34400TIP3 H113263 8.452 6.848 19.573 0.3847 -1.4821 -1.8862 34400TIP3 H213264 8.479 6.877 19.426 -0.8312 3.2622 -1.3249 34401TIP3 OH213265 9.401 2.638 2.834 -0.7052 -0.3468 0.6160 34401TIP3 H113266 9.455 2.715 2.821 -0.3685 -0.6609 0.1114 34401TIP3 H213267 9.456 2.578 2.884 -0.5235 -0.7235 -0.0225 34402TIP3 OH213268 3.170 3.636 0.379 0.1236 -0.0935 0.0727 34402TIP3 H113269 3.161 3.625 0.284 -3.6301 -1.4569 0.4291 34402TIP3 H213270 3.102 3.699 0.402 0.2512 -0.6035 1.9796 34403TIP3 OH213271 2.402 9.062 0.476 -0.0394 0.2708 -0.2610 34403TIP3 H113272 2.357 9.135 0.432 1.5563 1.8656 0.6368 34403TIP3 H213273 2.364 9.059 0.563 0.1260 0.2346 -0.1896 34404TIP3 OH213274 9.507 7.043 20.366 -0.5392 0.5754 -0.1928 34404TIP3 H113275 9.567 6.988 20.316 -0.7045 0.3568 -0.1532 34404TIP3 H213276 9.552 7.059 20.449 -1.3813 -1.3410 0.7192 34405TIP3 OH213277 8.734 0.407 21.892 -0.0075 0.0419 0.1314 34405TIP3 H113278 8.794 0.348 21.938 -0.3809 -0.3280 0.1434 34405TIP3 H213279 8.743 0.383 21.800 0.0643 0.1721 0.1025 34406TIP3 OH213280 9.584 3.379 20.538 0.4673 0.1662 0.7115 34406TIP3 H113281 9.639 3.314 20.583 -0.4171 -1.0696 0.0762 34406TIP3 H213282 9.497 3.339 20.538 0.0410 1.0754 -0.2960 34407TIP3 OH213283 5.222 0.163 20.530 0.0802 0.5653 0.0689 34407TIP3 H113284 5.135 0.146 20.494 -0.1139 -0.2981 0.9042 34407TIP3 H213285 5.223 0.116 20.613 1.6665 -0.2109 -0.3481 34408TIP3 OH213286 7.851 2.952 3.503 -0.1812 -0.1793 -0.5890 34408TIP3 H113287 7.907 2.903 3.441 -1.9429 -2.8668 -0.2299 34408TIP3 H213288 7.767 2.958 3.459 -0.4143 1.3330 0.0224 34409TIP3 OH213289 7.021 10.012 22.254 0.8426 0.3681 -0.2360 34409TIP3 H113290 6.946 9.979 22.304 1.1997 1.1252 0.8464 34409TIP3 H213291 6.982 10.065 22.184 0.3310 -0.6873 -0.7745 34410TIP3 OH213292 2.957 9.794 20.802 0.6493 0.3906 0.3331 34410TIP3 H113293 2.977 9.869 20.746 0.6641 0.6339 0.6578 34410TIP3 H213294 2.862 9.798 20.816 0.7034 0.5622 0.6510 34411TIP3 OH213295 11.460 7.861 19.755 0.0558 -0.2869 -0.1431 34411TIP3 H113296 11.457 7.769 19.781 -2.0420 -0.2090 0.0598 34411TIP3 H213297 11.450 7.860 19.660 1.7593 -0.3028 -0.3572 34412TIP3 OH213298 0.769 3.390 18.906 -0.7198 0.2774 0.4253 34412TIP3 H113299 0.781 3.431 18.991 0.1890 -0.4485 0.6577 34412TIP3 H213300 0.840 3.326 18.899 -1.7204 -0.8058 -0.1999 34413TIP3 OH213301 4.349 11.606 22.363 0.4589 -0.0189 -0.7663 34413TIP3 H113302 4.329 11.542 22.431 1.3608 -0.6110 -1.0467 34413TIP3 H213303 4.385 11.555 22.291 -0.9542 0.5307 -1.9190 34414TIP3 OH213304 0.691 9.325 1.382 0.0989 0.4840 0.5097 34414TIP3 H113305 0.761 9.381 1.347 0.4181 0.1221 0.5637 34414TIP3 H213306 0.613 9.350 1.332 0.2385 0.9744 0.5294 34415TIP3 OH213307 7.879 2.799 1.086 0.3129 -0.0285 -0.0497 34415TIP3 H113308 7.785 2.818 1.081 -0.0842 -1.8421 -0.1135 34415TIP3 H213309 7.903 2.772 0.997 -0.2749 -4.2489 0.8536 34416TIP3 OH213310 3.394 0.358 21.680 -0.1651 -0.2148 0.0511 34416TIP3 H113311 3.325 0.304 21.720 -0.5303 0.1691 -0.0563 34416TIP3 H213312 3.399 0.435 21.736 -0.3370 0.0990 -0.3561 34417TIP3 OH213313 8.302 10.548 0.149 -0.0485 -0.2516 -0.6475 34417TIP3 H113314 8.209 10.535 0.134 0.0287 -0.0797 -1.3499 34417TIP3 H213315 8.337 10.567 0.062 0.2199 2.2733 -0.0545 34418TIP3 OH213316 9.736 10.997 2.336 -0.1813 0.3021 0.2172 34418TIP3 H113317 9.694 11.077 2.304 -0.5978 0.5250 1.2634 34418TIP3 H213318 9.732 10.937 2.262 -1.7224 0.5667 0.0527 34419TIP3 OH213319 11.119 2.962 0.351 0.3060 -0.5989 0.5540 34419TIP3 H113320 11.058 2.910 0.404 -0.8746 1.5353 1.4469 34419TIP3 H213321 11.177 3.003 0.414 1.3814 -0.9983 -0.1466 34420TIP3 OH213322 2.306 11.183 20.170 0.2131 0.2618 -0.2337 34420TIP3 H113323 2.329 11.099 20.130 -2.3160 -0.5352 -0.1833 34420TIP3 H213324 2.371 11.195 20.239 1.2828 -1.1013 -0.9566 34421TIP3 OH213325 11.206 10.198 3.924 0.4063 -0.8369 0.2169 34421TIP3 H113326 11.151 10.276 3.919 -1.5120 -1.7825 3.4464 34421TIP3 H213327 11.146 10.126 3.907 0.8538 -1.8291 2.4187 34422TIP3 OH213328 0.543 1.737 3.366 0.1177 -0.3631 0.0420 34422TIP3 H113329 0.516 1.812 3.420 -1.7471 -0.8256 -0.1542 34422TIP3 H213330 0.551 1.665 3.428 -0.9793 -0.6453 -0.1117 34423TIP3 OH213331 7.630 3.835 3.558 -0.3114 -0.1337 0.5552 34423TIP3 H113332 7.651 3.744 3.579 2.6090 0.2240 -0.3473 34423TIP3 H213333 7.615 3.835 3.463 1.8745 0.5997 0.1635 34424TIP3 OH213334 11.582 3.896 20.410 -0.2010 -0.3597 0.2199 34424TIP3 H113335 11.557 3.870 20.498 1.1176 -2.4393 0.0424 34424TIP3 H213336 11.567 3.819 20.356 1.3571 0.0604 -0.8872 34425TIP3 OH213337 5.816 5.715 21.736 0.2771 -0.6378 0.0032 34425TIP3 H113338 5.859 5.739 21.654 -1.8646 -1.8170 -1.5829 34425TIP3 H213339 5.726 5.746 21.726 -0.1120 -1.0509 1.8037 34426TIP3 OH213340 2.847 5.094 21.533 0.2621 -0.7210 -0.6333 34426TIP3 H113341 2.870 5.090 21.626 -0.5528 -0.9882 -0.4347 34426TIP3 H213342 2.803 5.011 21.516 -1.3713 0.1280 -0.7571 34427TIP3 OH213343 10.947 0.793 20.700 0.2419 -0.4295 0.7860 34427TIP3 H113344 11.042 0.800 20.700 0.2158 3.0629 -2.1443 34427TIP3 H213345 10.918 0.859 20.763 -0.3880 -3.1499 3.5437 34428TIP3 OH213346 2.357 2.074 20.513 -0.2284 -0.1107 0.4365 34428TIP3 H113347 2.296 2.112 20.575 0.5108 1.9596 -0.0294 34428TIP3 H213348 2.419 2.025 20.567 -1.8144 -1.6168 0.9660 34429TIP3 OH213349 4.487 7.616 1.884 -0.5584 -0.0559 0.1171 34429TIP3 H113350 4.445 7.669 1.816 -0.8125 -0.3346 0.0542 34429TIP3 H213351 4.476 7.525 1.854 -3.5876 -0.4717 2.0779 34430TIP3 OH213352 6.122 11.010 3.234 0.5016 -0.3631 -0.0939 34430TIP3 H113353 6.101 11.099 3.203 1.5553 0.5959 1.7741 34430TIP3 H213354 6.043 10.960 3.216 -0.1179 0.9396 -1.2376 34431TIP3 OH213355 7.397 0.705 2.387 0.0474 -0.0919 -0.6070 34431TIP3 H113356 7.426 0.614 2.399 -1.1056 -0.4428 -0.3618 34431TIP3 H213357 7.369 0.709 2.296 -0.8948 -0.2960 -0.3426 34432TIP3 OH213358 4.810 10.616 2.472 0.2493 -0.3728 -0.0088 34432TIP3 H113359 4.837 10.545 2.414 0.3709 0.0150 -0.4344 34432TIP3 H213360 4.717 10.628 2.454 0.2818 -0.2674 -0.1067 34433TIP3 OH213361 10.470 10.690 19.618 0.2146 0.2679 -0.1790 34433TIP3 H113362 10.485 10.598 19.601 0.0833 0.3473 -0.7317 34433TIP3 H213363 10.379 10.694 19.648 -0.2165 0.3770 -1.4554 34434TIP3 OH213364 1.492 4.827 19.884 -0.0059 -0.0681 0.4568 34434TIP3 H113365 1.430 4.782 19.826 -0.2982 2.5780 -1.4674 34434TIP3 H213366 1.442 4.846 19.963 -0.3901 -1.4820 0.5800 34435TIP3 OH213367 4.461 1.899 21.787 0.0424 0.4116 0.2779 34435TIP3 H113368 4.461 1.986 21.747 0.6161 0.4169 0.2878 34435TIP3 H213369 4.368 1.877 21.797 -0.1040 0.7985 -0.2101 34436TIP3 OH213370 5.270 8.393 2.716 0.0133 0.1877 -0.1982 34436TIP3 H113371 5.262 8.406 2.621 -0.9542 1.4359 0.0316 34436TIP3 H213372 5.364 8.381 2.730 0.0914 -0.8815 -1.3967 34437TIP3 OH213373 1.790 9.374 18.508 -0.4773 -0.1171 0.0908 34437TIP3 H113374 1.877 9.409 18.485 0.1071 -2.5194 -1.7956 34437TIP3 H213375 1.778 9.397 18.600 1.4863 1.5936 -0.0166 34438TIP3 OH213376 3.145 10.140 21.728 -0.0428 0.2140 -0.0448 34438TIP3 H113377 3.200 10.069 21.695 -0.9944 -1.0962 1.0956 34438TIP3 H213378 3.068 10.140 21.671 0.6083 1.3636 -0.9822 34439TIP3 OH213379 2.090 6.760 22.180 -0.2013 -0.8342 -0.4070 34439TIP3 H113380 2.155 6.707 22.225 -0.6154 -0.4605 0.6617 34439TIP3 H213381 2.139 6.802 22.109 0.7604 -0.4452 0.4597 34440TIP3 OH213382 10.548 3.645 20.653 -0.3984 -0.6832 0.1189 34440TIP3 H113383 10.639 3.673 20.665 -0.0845 -2.0893 1.3064 34440TIP3 H213384 10.497 3.726 20.663 0.6826 0.0401 -0.0498 34441TIP3 OH213385 9.433 0.897 21.220 -0.0335 -0.3609 -0.7873 34441TIP3 H113386 9.401 0.811 21.194 -0.3164 0.3102 -2.8211 34441TIP3 H213387 9.478 0.931 21.142 1.1937 0.8305 0.3717 34442TIP3 OH213388 10.884 4.106 2.880 0.0534 0.3965 0.4064 34442TIP3 H113389 10.810 4.113 2.819 -0.6632 2.2504 1.4260 34442TIP3 H213390 10.950 4.165 2.845 1.8624 -2.4359 -1.4125 34443TIP3 OH213391 7.821 3.602 21.417 0.3985 0.2784 0.1606 34443TIP3 H113392 7.802 3.519 21.460 -1.9999 -0.0725 -1.3774 34443TIP3 H213393 7.837 3.663 21.488 0.9814 -1.2214 1.3613 34444TIP3 OH213394 0.769 -0.023 0.302 1.0077 0.1476 -0.1514 34444TIP3 H113395 0.856 -0.001 0.336 1.0614 0.9732 -0.7963 34444TIP3 H213396 0.756 0.035 0.228 -0.3237 0.4210 0.2535 34445TIP3 OH213397 11.007 1.034 22.501 0.2011 0.5518 -0.2694 34445TIP3 H113398 11.017 0.942 22.475 -1.5099 0.4647 -0.7413 34445TIP3 H213399 11.091 1.075 22.479 0.4897 -0.5935 -1.3797 34446TIP3 OH213400 0.504 4.757 2.521 -0.3411 0.4748 0.2263 34446TIP3 H113401 0.433 4.725 2.466 0.4897 -1.6871 0.2773 34446TIP3 H213402 0.462 4.782 2.603 -1.0513 -1.0405 0.3583 34447TIP3 OH213403 4.906 11.267 20.798 -0.4034 0.4661 -0.6637 34447TIP3 H113404 4.886 11.318 20.719 -1.3637 2.0240 0.5239 34447TIP3 H213405 4.825 11.221 20.818 -1.1504 2.3558 0.9843 34448TIP3 OH213406 2.963 0.506 22.178 -0.3792 0.5147 0.5618 34448TIP3 H113407 2.885 0.451 22.177 -0.1733 0.1997 1.2489 34448TIP3 H213408 3.033 0.448 22.147 -0.1205 0.3027 1.4901 34449TIP3 OH213409 4.778 6.072 0.898 0.7969 -0.0915 -0.2646 34449TIP3 H113410 4.733 5.989 0.910 -0.1031 0.5134 0.7815 34449TIP3 H213411 4.708 6.136 0.883 1.3319 0.7543 0.6832 34450TIP3 OH213412 8.194 4.072 19.521 -0.4563 0.1128 0.2300 34450TIP3 H113413 8.204 4.146 19.580 -0.0523 1.3391 -1.3261 34450TIP3 H213414 8.100 4.072 19.498 -0.4995 0.0010 0.4092 34451TIP3 OH213415 4.422 11.524 0.495 -0.3132 -0.7459 -0.3576 34451TIP3 H113416 4.376 11.607 0.506 -1.5905 -1.6509 1.4899 34451TIP3 H213417 4.499 11.547 0.442 -0.8893 1.5027 -0.3254 34452TIP3 OH213418 8.668 0.199 20.521 -0.2474 -0.6616 -0.2391 34452TIP3 H113419 8.607 0.263 20.483 -0.1269 2.0941 3.6895 34452TIP3 H213420 8.749 0.247 20.533 0.6512 -2.3168 0.6482 34453TIP3 OH213421 9.995 4.129 20.820 -0.2710 0.0182 -0.2125 34453TIP3 H113422 9.909 4.160 20.790 -0.7417 -0.5242 0.5510 34453TIP3 H213423 10.035 4.091 20.742 -0.8184 0.0729 -0.5246 34454TIP3 OH213424 4.870 7.966 0.681 -0.4670 0.9310 -0.5109 34454TIP3 H113425 4.902 7.899 0.742 -0.4958 0.5767 -0.8762 34454TIP3 H213426 4.777 7.975 0.702 -0.0533 2.2796 0.8450 34455TIP3 OH213427 1.454 4.464 0.099 -0.0002 -0.1004 0.0124 34455TIP3 H113428 1.516 4.531 0.072 -0.8795 1.0698 0.7628 34455TIP3 H213429 1.483 4.385 0.055 1.4959 0.6060 -0.3426 34456TIP3 OH213430 10.814 11.463 2.148 0.0434 0.1736 0.3732 34456TIP3 H113431 10.789 11.539 2.201 0.1195 1.6760 -1.6239 34456TIP3 H213432 10.875 11.415 2.203 1.2089 2.4050 1.1602 34457TIP3 OH213433 3.106 5.580 0.777 0.1233 0.3656 -0.2329 34457TIP3 H113434 3.152 5.566 0.694 -0.4053 -0.0216 -0.4691 34457TIP3 H213435 3.109 5.495 0.820 0.1632 0.4978 0.0270 34458TIP3 OH213436 0.415 1.879 19.152 0.0827 -0.1272 -0.3457 34458TIP3 H113437 0.425 1.785 19.134 2.0975 -0.1906 0.7528 34458TIP3 H213438 0.496 1.918 19.119 -0.2119 1.0641 0.2885 34459TIP3 OH213439 1.401 1.573 1.401 -0.1030 0.4528 0.1274 34459TIP3 H113440 1.462 1.518 1.452 0.8055 1.0335 -0.3054 34459TIP3 H213441 1.341 1.608 1.466 -0.5997 -0.9138 0.4378 34460TIP3 OH213442 10.722 0.323 1.887 -0.2934 -0.5207 0.5411 34460TIP3 H113443 10.682 0.292 1.806 1.1837 2.1802 -1.3621 34460TIP3 H213444 10.652 0.315 1.952 -1.9997 -1.4054 -1.2868 34461TIP3 OH213445 11.298 10.820 20.362 0.1592 -0.0235 -0.0117 34461TIP3 H113446 11.374 10.819 20.304 0.0363 -1.0300 -0.1719 34461TIP3 H213447 11.223 10.806 20.305 -0.0204 -0.3859 0.3091 34462TIP3 OH213448 6.608 0.446 21.141 -0.8016 -0.0043 0.1919 34462TIP3 H113449 6.521 0.445 21.181 -1.0529 -0.9696 -0.3456 34462TIP3 H213450 6.641 0.356 21.151 -0.7167 -0.1905 -1.3937 34463TIP3 OH213451 1.536 5.804 0.400 -0.1548 -0.0258 0.8826 34463TIP3 H113452 1.486 5.867 0.349 -2.1756 -0.2457 2.4724 34463TIP3 H213453 1.619 5.848 0.418 -0.1599 0.7901 -0.8863 34464TIP3 OH213454 4.970 0.996 1.297 0.3180 0.3828 -0.5332 34464TIP3 H113455 5.061 0.996 1.269 -0.0076 -2.0629 -1.9120 34464TIP3 H213456 4.968 0.937 1.373 0.0520 1.3464 0.2231 34465TIP3 OH213457 0.083 5.360 20.390 0.1683 0.5483 -0.0355 34465TIP3 H113458 0.159 5.385 20.339 1.4424 -1.3239 0.8151 34465TIP3 H213459 0.105 5.383 20.480 0.6557 -1.7830 0.5163 34466TIP3 OH213460 3.500 1.525 19.165 0.3300 0.3934 -0.5328 34466TIP3 H113461 3.454 1.533 19.081 -0.3171 1.3699 -0.1020 34466TIP3 H213462 3.591 1.544 19.144 0.3670 -0.4708 -1.2044 34467TIP3 OH213463 4.303 9.115 20.552 -0.0264 0.8009 0.5856 34467TIP3 H113464 4.279 9.170 20.478 1.9725 -2.7568 -3.0744 34467TIP3 H213465 4.368 9.166 20.600 -0.3033 2.6569 -0.9111 34468TIP3 OH213466 4.792 10.334 20.200 0.3982 -0.1292 0.3233 34468TIP3 H113467 4.707 10.303 20.169 0.6123 -1.5638 1.0840 34468TIP3 H213468 4.808 10.414 20.150 -0.8203 -0.5102 -0.7240 34469TIP3 OH213469 8.917 0.295 22.098 -0.2029 -0.3259 0.3811 34469TIP3 H113470 8.940 0.308 22.190 -1.2235 2.0424 0.3573 34469TIP3 H213471 8.922 0.200 22.086 -0.9936 -0.8047 3.1287 34470TIP3 OH213472 9.472 9.524 21.868 -0.0952 -0.4238 0.0312 34470TIP3 H113473 9.426 9.588 21.815 1.3586 0.3427 -0.3451 34470TIP3 H213474 9.562 9.525 21.836 0.3853 -1.3326 1.2375 34471TIP3 OH213475 7.572 1.100 21.874 0.3351 -0.7808 0.1772 34471TIP3 H113476 7.505 1.032 21.865 0.3335 -0.5581 -1.7843 34471TIP3 H213477 7.652 1.052 21.897 -0.6128 -0.9638 3.7131 34472TIP3 OH213478 0.222 4.265 2.104 -0.3991 0.4222 -0.0906 34472TIP3 H113479 0.212 4.188 2.159 -0.2737 -1.7770 -2.8991 34472TIP3 H213480 0.140 4.269 2.054 -0.0579 1.6378 -0.5927 34473TIP3 OH213481 1.732 1.996 0.805 -0.0724 -0.2136 0.2915 34473TIP3 H113482 1.707 2.037 0.722 2.2719 0.9272 0.0533 34473TIP3 H213483 1.695 1.908 0.801 -0.0033 -0.1924 -2.0017 34474TIP3 OH213484 2.389 2.055 22.215 -0.1398 -0.2480 -0.2081 34474TIP3 H113485 2.376 2.041 22.121 -1.5208 1.6952 -0.3771 34474TIP3 H213486 2.300 2.049 22.252 0.3664 -0.8386 0.9749 34475TIP3 OH213487 7.777 7.331 21.613 -0.3859 0.1718 0.7665 34475TIP3 H113488 7.828 7.261 21.653 1.3033 1.4577 0.9453 34475TIP3 H213489 7.697 7.336 21.666 -0.5379 -1.5611 0.7623 34476TIP3 OH213490 0.364 0.222 20.484 -0.1659 -0.3547 -0.0937 34476TIP3 H113491 0.355 0.131 20.455 -0.8495 -0.6564 1.0027 34476TIP3 H213492 0.455 0.229 20.513 -0.0925 -0.6686 -0.2474 34477TIP3 OH213493 10.387 6.517 2.385 -0.6467 0.3604 0.0104 34477TIP3 H113494 10.461 6.569 2.416 -2.0398 1.1282 2.3444 34477TIP3 H213495 10.374 6.451 2.454 -3.8716 2.0885 1.2761 34478TIP3 OH213496 3.852 2.613 -0.007 -0.7479 0.7063 0.8809 34478TIP3 H113497 3.789 2.612 0.065 -0.3610 0.6298 1.2190 34478TIP3 H213498 3.871 2.521 -0.024 0.7353 0.7549 2.0770 34479TIP3 OH213499 8.907 3.136 1.190 0.1227 -0.6989 -0.5084 34479TIP3 H113500 8.833 3.145 1.250 0.8567 1.0219 0.2295 34479TIP3 H213501 8.976 3.190 1.229 1.0733 -0.5780 -2.2256 34480TIP3 OH213502 3.074 10.177 18.484 -0.1729 -0.2231 -0.3385 34480TIP3 H113503 3.029 10.095 18.466 0.0331 -0.1448 -1.2504 34480TIP3 H213504 3.160 10.166 18.444 -0.3111 0.6088 -0.8946 34481TIP3 OH213505 4.630 8.445 2.641 -0.2662 -0.5705 -0.0847 34481TIP3 H113506 4.672 8.422 2.724 -0.7222 -0.5616 0.1477 34481TIP3 H213507 4.641 8.366 2.587 0.2896 -0.4739 -0.1267 34482TIP3 OH213508 5.077 3.753 19.688 0.5063 -0.0758 0.2486 34482TIP3 H113509 5.037 3.799 19.761 -0.6873 -0.9528 0.1772 34482TIP3 H213510 5.114 3.674 19.726 0.5697 -0.1557 0.0271 34483TIP3 OH213511 10.135 9.505 21.683 0.2782 -0.4719 0.5796 34483TIP3 H113512 10.075 9.579 21.693 0.1799 -0.5996 0.9580 34483TIP3 H213513 10.107 9.442 21.749 -0.0979 -1.1580 -0.2220 34484TIP3 OH213514 1.616 0.181 21.921 -0.2348 -0.1286 -0.2243 34484TIP3 H113515 1.672 0.116 21.964 -1.2482 -0.8100 0.1183 34484TIP3 H213516 1.530 0.169 21.962 -0.7240 0.6310 -0.9947 34485TIP3 OH213517 3.104 10.277 20.192 0.0209 -0.5342 -0.1407 34485TIP3 H113518 3.076 10.368 20.200 -0.0193 -0.1725 -3.2347 34485TIP3 H213519 3.196 10.282 20.166 0.1782 -1.4046 0.2107 34486TIP3 OH213520 10.644 2.962 0.735 0.4509 -0.1623 -0.0038 34486TIP3 H113521 10.590 3.039 0.715 -2.8901 -2.0507 0.8589 34486TIP3 H213522 10.675 2.978 0.824 -1.7891 -0.4960 0.9101 34487TIP3 OH213523 4.405 7.456 21.873 0.1457 0.0563 0.3936 34487TIP3 H113524 4.311 7.476 21.874 0.3945 1.2618 1.3648 34487TIP3 H213525 4.441 7.516 21.807 0.3171 -0.0335 0.4046 34488TIP3 OH213526 0.998 5.284 18.090 -0.6099 0.7693 0.7320 34488TIP3 H113527 0.966 5.374 18.103 0.5712 1.2452 0.5076 34488TIP3 H213528 0.960 5.257 18.007 -0.5346 1.2783 0.5240 34489TIP3 OH213529 5.623 8.648 0.574 0.0498 0.0371 -0.5463 34489TIP3 H113530 5.583 8.734 0.561 1.5894 0.5697 -2.1049 34489TIP3 H213531 5.648 8.647 0.666 -1.1200 0.7173 -0.1894 34490TIP3 OH213532 9.343 2.705 18.811 -0.0055 0.2598 0.6527 34490TIP3 H113533 9.413 2.743 18.865 1.2307 -0.6815 -0.2213 34490TIP3 H213534 9.294 2.650 18.871 1.4243 -0.8696 0.8331 34491TIP3 OH213535 8.243 2.029 0.042 -0.2640 -0.6037 -0.4353 34491TIP3 H113536 8.304 1.957 0.060 -0.0158 -0.4751 -0.7426 34491TIP3 H213537 8.176 2.022 0.110 0.4470 -0.3503 0.2953 34492TIP3 OH213538 0.609 6.894 20.277 0.2982 0.0489 0.0344 34492TIP3 H113539 0.685 6.952 20.272 0.1674 0.3345 1.0676 34492TIP3 H213540 0.610 6.846 20.195 0.7152 1.1413 -0.6258 34493TIP3 OH213541 10.348 6.351 19.051 0.2913 -0.3155 0.1710 34493TIP3 H113542 10.376 6.331 18.961 -0.3292 0.2354 -0.1594 34493TIP3 H213543 10.380 6.278 19.103 1.6661 -0.0862 -0.3082 34494TIP3 OH213544 4.385 2.676 19.376 0.1962 0.8192 0.0516 34494TIP3 H113545 4.330 2.750 19.401 1.5634 1.9050 -0.0572 34494TIP3 H213546 4.360 2.656 19.286 -0.8685 0.4919 0.4097 34495TIP3 OH213547 10.273 8.055 19.961 0.3865 -0.0708 -0.6492 34495TIP3 H113548 10.292 8.053 19.868 0.1748 -1.6638 -0.6718 34495TIP3 H213549 10.206 7.988 19.974 0.7950 -0.2452 0.7332 34496TIP3 OH213550 4.754 1.087 22.426 -0.1423 -0.2747 -0.1889 34496TIP3 H113551 4.695 1.117 22.357 -0.5912 -1.1680 -0.1959 34496TIP3 H213552 4.699 1.038 22.486 0.8339 -2.6508 -1.1009 34497TIP3 OH213553 5.508 4.639 21.574 0.3691 -0.0243 0.1333 34497TIP3 H113554 5.457 4.624 21.494 0.6048 -1.7559 0.2710 34497TIP3 H213555 5.448 4.617 21.645 1.1628 -1.8097 0.3044 34498TIP3 OH213556 4.080 1.628 19.000 0.0446 0.0488 0.2982 34498TIP3 H113557 4.159 1.631 18.947 1.2507 -1.1012 1.9113 34498TIP3 H213558 4.032 1.551 18.968 0.3644 -0.1662 0.3314 34499TIP3 OH213559 3.752 10.956 1.995 -0.7211 0.3845 0.1511 34499TIP3 H113560 3.765 10.873 2.042 1.8236 1.1757 1.0132 34499TIP3 H213561 3.709 10.931 1.914 -1.5314 -1.5682 1.1130 34500TIP3 OH213562 10.225 7.398 1.919 0.9272 0.0873 0.3303 34500TIP3 H113563 10.161 7.334 1.950 -0.1917 0.9877 -0.0702 34500TIP3 H213564 10.242 7.453 1.995 -1.3006 1.8725 -0.3700 34501TIP3 OH213565 7.472 0.125 21.586 0.3583 0.1812 -0.0150 34501TIP3 H113566 7.515 0.105 21.503 -0.0201 1.8417 -0.6474 34501TIP3 H213567 7.379 0.113 21.568 0.2599 0.7454 0.1025 34502TIP3 OH213568 0.972 11.232 20.819 -0.0849 -0.1554 0.4412 34502TIP3 H113569 0.964 11.199 20.909 -2.5811 1.5494 0.9385 34502TIP3 H213570 0.917 11.174 20.767 1.5219 -1.2686 -0.1059 34503TIP3 OH213571 11.173 2.113 19.973 0.8840 0.0662 -0.1889 34503TIP3 H113572 11.159 2.190 20.028 -1.6377 0.5949 -1.4706 34503TIP3 H213573 11.178 2.040 20.036 -0.4355 0.8214 0.8348 34504TIP3 OH213574 9.254 1.425 1.765 -0.2212 -0.3384 0.1085 34504TIP3 H113575 9.240 1.363 1.836 -1.1447 -0.6280 -0.3127 34504TIP3 H213576 9.350 1.432 1.758 -0.1151 -1.0205 0.7526 34505TIP3 OH213577 8.651 10.378 21.832 0.1581 0.6939 0.3833 34505TIP3 H113578 8.658 10.470 21.856 1.6329 0.7356 -0.1462 34505TIP3 H213579 8.714 10.333 21.888 -0.9476 -0.0987 1.0371 34506TIP3 OH213580 4.105 9.414 22.062 0.3196 -0.1522 0.0103 34506TIP3 H113581 4.114 9.361 21.982 -0.6112 0.2007 -0.3432 34506TIP3 H213582 4.020 9.389 22.097 -0.0671 0.9995 -0.0847 34507TIP3 OH213583 10.080 2.669 19.524 -0.2724 -0.0209 0.2422 34507TIP3 H113584 10.008 2.666 19.586 -0.1244 -2.4836 0.4043 34507TIP3 H213585 10.040 2.653 19.439 -0.1139 0.3264 0.0990 34508TIP3 OH213586 11.436 0.777 21.348 -0.3097 -0.2089 0.0828 34508TIP3 H113587 11.381 0.814 21.279 0.3742 0.1153 -0.3032 34508TIP3 H213588 11.463 0.692 21.314 1.0986 0.4890 -0.6662 34509TIP3 OH213589 9.080 1.593 19.672 0.0192 -0.1444 0.1396 34509TIP3 H113590 8.992 1.616 19.641 -0.6768 -0.5270 1.7064 34509TIP3 H213591 9.064 1.549 19.756 1.6197 -1.6051 -0.2862 34510TIP3 OH213592 0.168 4.353 2.730 0.9143 0.7975 0.3196 34510TIP3 H113593 0.205 4.274 2.769 -0.2542 0.0054 -0.1052 34510TIP3 H213594 0.111 4.389 2.797 0.8322 0.8300 0.2337 34511TIP3 OH213595 1.188 9.031 19.800 -0.0854 0.2194 -0.3505 34511TIP3 H113596 1.175 8.950 19.849 0.7954 0.6527 0.6406 34511TIP3 H213597 1.241 9.005 19.724 0.2069 -0.1292 -0.0297 34512TIP3 OH213598 9.936 1.139 1.285 -0.5657 -0.3048 0.0018 34512TIP3 H113599 9.847 1.104 1.280 -0.6845 0.0426 -0.3126 34512TIP3 H213600 9.944 1.196 1.209 -0.0111 -0.4777 -0.0772 34513TIP3 OH213601 0.765 6.897 2.530 0.0677 -0.1191 0.0800 34513TIP3 H113602 0.778 6.803 2.541 -0.0173 -0.1294 0.0991 34513TIP3 H213603 0.670 6.908 2.537 0.1182 0.0308 0.5887 34514TIP3 OH213604 7.098 0.907 22.106 0.4727 0.0821 0.4375 34514TIP3 H113605 7.083 0.813 22.108 3.0222 -0.5668 -2.5505 34514TIP3 H213606 7.045 0.938 22.032 0.2015 0.8858 0.9544 34515TIP3 OH213607 10.652 4.122 19.468 -0.5233 -0.3212 -0.1718 34515TIP3 H113608 10.695 4.097 19.387 -0.7283 2.5320 -1.2795 34515TIP3 H213609 10.712 4.095 19.537 1.3913 0.3769 -1.4931 34516TIP3 OH213610 5.048 2.920 22.360 -0.2745 0.2087 -0.2917 34516TIP3 H113611 5.016 2.884 22.443 -1.4679 1.1050 -0.3455 34516TIP3 H213612 4.994 2.997 22.344 -0.6623 -0.4164 -2.3343 34517TIP3 OH213613 2.623 5.104 21.968 -0.1287 -0.3334 -0.1146 34517TIP3 H113614 2.588 5.016 21.981 2.5001 -1.5011 -0.2513 34517TIP3 H213615 2.653 5.132 22.054 -0.9071 0.4164 -0.0805 34518TIP3 OH213616 2.098 8.635 0.679 -0.1508 -0.1877 -0.1572 34518TIP3 H113617 2.160 8.563 0.692 0.5983 0.3340 -0.7548 34518TIP3 H213618 2.127 8.678 0.599 -1.8809 -0.5199 -0.9985 34519TIP3 OH213619 6.835 5.989 22.453 0.2810 -0.9200 0.3437 34519TIP3 H113620 6.769 6.041 22.500 0.2181 2.4219 -2.9410 34519TIP3 H213621 6.786 5.913 22.421 -1.3894 0.1630 0.1670 34520TIP3 OH213622 8.732 3.707 22.394 -0.1341 -0.2238 0.1537 34520TIP3 H113623 8.655 3.736 22.346 -0.2407 0.2511 0.6038 34520TIP3 H213624 8.780 3.651 22.332 -0.9349 -0.6823 -0.0650 34521TIP3 OH213625 8.034 1.272 19.421 -0.1306 -0.0333 -0.0660 34521TIP3 H113626 8.075 1.239 19.501 -1.8839 -1.5871 0.2459 34521TIP3 H213627 7.949 1.307 19.450 -0.0847 0.9406 -1.0266 34522TIP3 OH213628 3.856 7.093 2.401 0.6637 -0.0544 0.1022 34522TIP3 H113629 3.892 7.005 2.387 0.8887 0.0887 -0.2072 34522TIP3 H213630 3.920 7.152 2.362 0.2327 0.2178 -0.1975 34523TIP3 OH213631 1.123 0.434 22.280 0.1238 0.6466 0.4254 34523TIP3 H113632 1.172 0.514 22.297 0.2384 0.2182 2.3250 34523TIP3 H213633 1.042 0.444 22.329 -0.5867 0.2538 -0.6229 34524TIP3 OH213634 0.787 6.875 19.200 -0.2555 0.3526 -0.0192 34524TIP3 H113635 0.752 6.914 19.120 -1.4728 -0.1445 0.2453 34524TIP3 H213636 0.873 6.841 19.175 -1.1347 -0.9265 -1.4705 34525TIP3 OH213637 11.423 9.096 22.218 -0.0504 0.1843 -0.1221 34525TIP3 H113638 11.432 9.103 22.313 0.2671 -0.9658 -0.0465 34525TIP3 H213639 11.478 9.021 22.195 -0.0430 0.5189 -1.2314 34526TIP3 OH213640 1.462 0.477 22.264 0.2036 -0.4538 0.0216 34526TIP3 H113641 1.417 0.527 22.195 0.1720 -0.0134 0.3520 34526TIP3 H213642 1.530 0.428 22.218 -0.1199 -0.5284 -0.3850 34527TIP3 OH213643 10.115 1.053 21.939 -0.3101 -0.4849 -0.0686 34527TIP3 H113644 10.158 0.968 21.932 -0.5105 -0.8241 2.0918 34527TIP3 H213645 10.134 1.097 21.856 0.8841 -2.1221 -0.7074 34528TIP3 OH213646 0.665 10.435 21.331 -0.1531 -0.1163 0.3329 34528TIP3 H113647 0.607 10.500 21.292 0.0998 1.2085 2.0369 34528TIP3 H213648 0.753 10.467 21.314 -0.0041 -0.5096 0.3552 34529TIP3 OH213649 8.401 3.048 3.591 0.4325 -0.0046 0.5941 34529TIP3 H113650 8.484 3.053 3.638 0.0957 1.6675 1.0681 34529TIP3 H213651 8.342 3.005 3.652 -0.2627 2.9898 2.2198 34530TIP3 OH213652 2.365 9.235 1.466 0.1262 0.2031 0.3073 34530TIP3 H113653 2.326 9.149 1.479 0.6387 -0.5241 -2.2601 34530TIP3 H213654 2.295 9.297 1.486 -1.0827 -0.9259 -0.3013 34531TIP3 OH213655 6.837 11.223 19.908 -0.0579 -0.1141 -0.5188 34531TIP3 H113656 6.903 11.197 19.972 -1.6860 0.6846 1.6315 34531TIP3 H213657 6.877 11.294 19.859 0.3804 1.0141 1.3930 34532TIP3 OH213658 1.936 1.985 2.833 0.1742 0.1888 -0.7269 34532TIP3 H113659 1.908 1.946 2.750 -0.6120 -1.2928 0.1892 34532TIP3 H213660 1.861 1.975 2.892 1.2788 -0.4071 0.6650 34533TIP3 OH213661 6.983 8.742 1.474 0.0234 -0.2051 -0.7895 34533TIP3 H113662 7.066 8.763 1.517 1.1015 -0.5912 -2.5745 34533TIP3 H213663 6.925 8.814 1.498 -0.0543 -1.2631 2.7099 34534TIP3 OH213664 3.158 11.482 19.020 0.5162 -0.0025 0.4806 34534TIP3 H113665 3.119 11.396 19.035 -0.3437 0.3024 0.0374 34534TIP3 H213666 3.120 11.513 18.938 2.0736 0.1030 -0.2531 34535TIP3 OH213667 11.375 10.246 21.662 -0.5446 0.3351 0.3080 34535TIP3 H113668 11.453 10.208 21.622 -1.5446 -1.0752 -0.4028 34535TIP3 H213669 11.394 10.339 21.670 1.1395 0.0369 0.0268 34536TIP3 OH213670 6.785 11.254 22.554 0.1640 -0.1205 -0.5996 34536TIP3 H113671 6.818 11.188 22.493 1.6291 0.3255 -0.3246 34536TIP3 H213672 6.720 11.302 22.503 -0.0817 -1.0347 -1.1675 34537TIP3 OH213673 3.909 6.943 0.969 -0.8535 -0.4160 0.4039 34537TIP3 H113674 3.814 6.944 0.972 -0.9220 -2.0510 -0.1972 34537TIP3 H213675 3.936 7.026 1.008 -2.5336 0.4830 -0.2707 34538TIP3 OH213676 1.921 1.964 1.461 -0.3111 -0.2224 -0.1110 34538TIP3 H113677 1.943 1.872 1.443 -0.1587 -0.3715 0.8005 34538TIP3 H213678 1.828 1.963 1.481 -0.3215 -0.1705 -0.1569 34539TIP3 OH213679 10.105 7.080 19.917 -0.0459 -0.5360 -0.9357 34539TIP3 H113680 10.063 7.140 19.978 -0.7135 -2.3229 0.4366 34539TIP3 H213681 10.139 7.010 19.972 0.0599 -1.7994 -2.5459 34540TIP3 OH213682 9.163 3.748 21.686 -0.5727 -0.3448 -0.5823 34540TIP3 H113683 9.203 3.676 21.734 -1.5128 -1.5484 -1.5293 34540TIP3 H213684 9.237 3.805 21.662 0.1940 -1.0072 0.1334 34541TIP3 OH213685 0.884 11.093 1.855 0.0972 -0.1991 -0.0894 34541TIP3 H113686 0.828 11.034 1.905 -0.3909 0.0625 -0.3192 34541TIP3 H213687 0.972 11.075 1.887 0.0917 -1.7862 -0.8989 34542TIP3 OH213688 4.595 4.967 2.914 0.2737 0.7454 -0.1413 34542TIP3 H113689 4.505 4.947 2.891 -0.1941 1.0858 1.2570 34542TIP3 H213690 4.628 5.019 2.842 -0.8660 1.1758 -0.3696 34543TIP3 OH213691 6.116 4.252 19.930 0.2506 -0.2042 0.5443 34543TIP3 H113692 6.124 4.214 19.843 0.3986 0.5736 0.2034 34543TIP3 H213693 6.022 4.268 19.940 0.2009 -0.5474 0.6443 34544TIP3 OH213694 1.741 2.235 0.563 -0.3666 0.1513 0.1114 34544TIP3 H113695 1.751 2.323 0.526 0.0287 -0.7097 -1.9825 34544TIP3 H213696 1.823 2.220 0.610 -0.8717 1.2668 1.4402 34545TIP3 OH213697 6.510 4.037 22.225 -0.5092 -0.3216 0.3058 34545TIP3 H113698 6.565 4.096 22.277 -1.5427 1.1304 -0.1528 34545TIP3 H213699 6.555 3.953 22.227 1.7217 0.8003 -0.1005 34546TIP3 OH213700 2.751 2.977 3.455 -0.5954 -0.2978 0.2794 34546TIP3 H113701 2.803 2.915 3.403 0.8938 2.0413 -1.2433 34546TIP3 H213702 2.666 2.934 3.466 0.9789 -3.4431 1.1362 34547TIP3 OH213703 10.211 10.663 19.743 -0.0799 -0.0439 0.2159 34547TIP3 H113704 10.195 10.747 19.785 -2.1592 -0.3092 0.0285 34547TIP3 H213705 10.214 10.600 19.815 -1.3727 -0.1825 0.1631 34548TIP3 OH213706 0.268 1.652 2.498 -0.1034 -0.7614 0.3640 34548TIP3 H113707 0.262 1.572 2.446 0.9222 0.1115 -1.2000 34548TIP3 H213708 0.358 1.653 2.531 -0.5808 -1.0201 1.7366 34549TIP3 OH213709 10.985 2.271 3.432 -0.2625 -0.7788 0.5160 34549TIP3 H113710 10.904 2.232 3.464 -1.3592 1.4929 0.6482 34549TIP3 H213711 10.957 2.344 3.377 1.6931 0.4526 1.0524 34550TIP3 OH213712 1.484 8.214 3.254 0.1977 0.0438 -0.2316 34550TIP3 H113713 1.552 8.148 3.245 -0.3358 -0.4276 -0.9234 34550TIP3 H213714 1.405 8.166 3.278 0.3147 0.7006 1.5708 34551TIP3 OH213715 8.123 1.117 0.183 -0.4065 -0.3751 -0.3802 34551TIP3 H113716 8.108 1.140 0.091 -3.0353 -0.9615 -0.2042 34551TIP3 H213717 8.125 1.022 0.184 -1.5873 -0.4256 0.2470 34552TIP3 OH213718 10.485 9.043 21.396 0.0564 0.0674 -0.5774 34552TIP3 H113719 10.565 8.996 21.420 -0.0155 -0.3409 -1.1062 34552TIP3 H213720 10.483 9.119 21.454 1.5169 0.8040 -1.4209 34553TIP3 OH213721 5.992 1.504 21.922 0.4014 -0.2139 0.1760 34553TIP3 H113722 6.007 1.417 21.884 -1.3850 -0.1472 -0.7570 34553TIP3 H213723 6.062 1.558 21.886 -1.1997 -0.1246 -3.2388 34554TIP3 OH213724 0.890 6.628 0.931 -0.1399 -0.5603 0.1577 34554TIP3 H113725 0.934 6.565 0.989 0.9124 -0.1445 -0.1620 34554TIP3 H213726 0.838 6.683 0.990 -0.5409 -1.3030 0.5055 34555TIP3 OH213727 8.878 7.643 3.410 0.1200 0.1761 0.0184 34555TIP3 H113728 8.936 7.574 3.376 -1.7290 -1.7284 0.5055 34555TIP3 H213729 8.802 7.642 3.352 0.1809 2.1116 -0.1634 34556TIP3 OH213730 5.647 3.804 20.272 0.2464 -0.4316 -0.0548 34556TIP3 H113731 5.637 3.887 20.225 -0.9758 -0.5900 -0.1108 34556TIP3 H213732 5.625 3.824 20.363 -0.1201 -0.7013 -0.0797 34557TIP3 OH213733 1.906 1.291 20.035 0.3343 0.2887 0.1333 34557TIP3 H113734 1.975 1.243 20.080 1.0439 0.4386 -0.7606 34557TIP3 H213735 1.862 1.225 19.981 0.0361 0.2681 0.4022 34558TIP3 OH213736 3.805 10.229 21.045 -0.2737 -0.1315 0.1663 34558TIP3 H113737 3.833 10.318 21.022 0.2793 -0.7176 -1.6119 34558TIP3 H213738 3.887 10.185 21.068 -0.3035 -0.6478 -0.6939 34559TIP3 OH213739 6.041 5.525 3.203 0.1115 0.1890 0.2122 34559TIP3 H113740 5.993 5.581 3.141 -1.1634 -1.1438 -0.0563 34559TIP3 H213741 6.118 5.577 3.226 -0.2479 1.4343 -1.1740 34560TIP3 OH213742 3.803 2.046 21.477 0.1661 0.1543 -0.2445 34560TIP3 H113743 3.796 1.984 21.404 0.6271 0.6765 -0.7299 34560TIP3 H213744 3.721 2.096 21.474 -0.0980 -0.2521 -0.0024 34561TIP3 OH213745 11.456 0.513 20.938 0.1092 0.4618 -0.0867 34561TIP3 H113746 11.549 0.530 20.922 0.3340 -0.7856 -0.2363 34561TIP3 H213747 11.420 0.497 20.851 0.2580 -1.2929 0.1357 34562TIP3 OH213748 10.231 0.151 21.282 0.1707 0.3410 -0.6986 34562TIP3 H113749 10.325 0.151 21.302 -0.0074 1.0076 0.1974 34562TIP3 H213750 10.225 0.193 21.196 0.8392 -1.3474 -1.6159 34563TIP3 OH213751 10.988 0.101 20.733 -0.2149 0.1791 -0.0695 34563TIP3 H113752 11.070 0.133 20.695 0.2072 -0.4601 0.2801 34563TIP3 H213753 10.920 0.154 20.692 0.4684 1.8193 0.7952 34564TIP3 OH213754 3.532 8.333 1.389 0.0858 0.3993 -0.1528 34564TIP3 H113755 3.579 8.254 1.364 -0.4917 -1.4948 3.9705 34564TIP3 H213756 3.599 8.390 1.428 0.0705 0.8631 -0.7829 34565TIP3 OH213757 5.825 7.165 20.898 0.9499 0.2661 0.2096 34565TIP3 H113758 5.890 7.098 20.882 1.0723 0.5477 -0.5208 34565TIP3 H213759 5.868 7.247 20.873 0.3205 0.4496 -0.3093 34566TIP3 OH213760 4.015 5.575 2.731 -0.0987 -0.2740 -0.2462 34566TIP3 H113761 4.075 5.519 2.780 -0.4708 -0.2431 0.2492 34566TIP3 H213762 4.015 5.539 2.642 -0.8968 -1.5080 0.2407 34567TIP3 OH213763 3.808 10.971 2.539 -0.0836 -0.0969 0.4035 34567TIP3 H113764 3.885 10.941 2.490 -0.9178 -0.0466 -0.9814 34567TIP3 H213765 3.736 10.963 2.477 -0.8083 2.1327 0.8841 34568TIP3 OH213766 9.879 8.763 2.339 0.4375 0.6255 0.1478 34568TIP3 H113767 9.838 8.681 2.311 0.4966 0.8728 -0.6885 34568TIP3 H213768 9.951 8.735 2.396 -0.5813 0.1720 1.2275 34569TIP3 OH213769 6.232 4.499 0.795 0.1756 0.2175 0.5139 34569TIP3 H113770 6.277 4.429 0.841 0.8522 0.2248 -0.1123 34569TIP3 H213771 6.180 4.543 0.862 0.0703 -0.6230 0.9876 34570TIP3 OH213772 11.204 4.897 0.461 -0.3631 0.1335 -0.3142 34570TIP3 H113773 11.122 4.860 0.493 0.0660 -0.4629 0.1205 34570TIP3 H213774 11.212 4.864 0.372 -0.7859 0.5150 -0.4972 34571TIP3 OH213775 2.159 4.697 20.081 0.1963 -0.2578 -0.2564 34571TIP3 H113776 2.240 4.645 20.084 -0.2077 -0.8467 1.1788 34571TIP3 H213777 2.190 4.787 20.078 0.9472 -0.4550 -4.4202 34572TIP3 OH213778 8.666 11.108 0.458 -0.1160 -0.1512 0.6796 34572TIP3 H113779 8.714 11.126 0.377 -0.1764 -1.3349 0.3711 34572TIP3 H213780 8.575 11.129 0.438 -0.2579 -1.1952 0.1773 34573TIP3 OH213781 6.179 8.445 20.161 0.1296 -0.1056 -0.8243 34573TIP3 H113782 6.190 8.351 20.174 -1.6341 -0.4763 -1.6811 34573TIP3 H213783 6.112 8.470 20.224 2.0156 1.0522 0.8472 34574TIP3 OH213784 4.826 7.564 20.049 0.3430 0.4949 0.1464 34574TIP3 H113785 4.892 7.511 20.005 -1.3782 -1.3012 -0.4113 34574TIP3 H213786 4.792 7.622 19.981 -1.5242 -1.5001 -0.7271 34575TIP3 OH213787 2.469 10.376 18.088 -0.5424 0.1899 -0.0007 34575TIP3 H113788 2.457 10.453 18.033 -0.6745 -1.0356 -1.7887 34575TIP3 H213789 2.548 10.395 18.139 0.6719 0.6685 -1.9576 34576TIP3 OH213790 5.474 0.799 20.315 -0.2672 -0.0975 0.4446 34576TIP3 H113791 5.443 0.734 20.252 2.0046 -1.3968 0.5631 34576TIP3 H213792 5.460 0.758 20.400 0.8573 -0.3104 0.5374 34577TIP3 OH213793 7.156 9.484 20.622 0.0529 0.1599 -0.6686 34577TIP3 H113794 7.166 9.429 20.700 1.5330 0.9633 -0.2522 34577TIP3 H213795 7.192 9.431 20.551 1.4371 0.5447 -0.2759 34578TIP3 OH213796 1.431 9.613 20.933 -0.0341 0.4569 0.0860 34578TIP3 H113797 1.392 9.633 20.849 0.6286 0.6212 -0.1946 34578TIP3 H213798 1.368 9.557 20.977 0.4207 -1.2032 -1.2775 34579TIP3 OH213799 2.709 6.726 2.442 0.1031 -0.2611 0.5233 34579TIP3 H113800 2.795 6.684 2.437 0.2904 0.2138 -0.6137 34579TIP3 H213801 2.727 6.814 2.477 0.5645 0.9753 -2.5491 34580TIP3 OH213802 5.582 6.180 22.469 -0.0759 0.2759 0.1959 34580TIP3 H113803 5.511 6.167 22.406 2.3808 -0.8003 -2.6137 34580TIP3 H213804 5.596 6.275 22.470 1.2780 0.2251 -2.8509 34581TIP3 OH213805 2.073 7.344 0.121 -0.1713 -0.0567 -0.1496 34581TIP3 H113806 2.024 7.351 0.203 -0.2978 0.9660 -0.2925 34581TIP3 H213807 2.093 7.435 0.097 0.1562 -0.3553 -1.0760 34582TIP3 OH213808 5.486 0.124 21.146 -0.5401 0.2682 0.1633 34582TIP3 H113809 5.472 0.094 21.236 -0.7106 -0.4530 -0.0942 34582TIP3 H213810 5.436 0.205 21.139 0.5308 1.0307 1.0989 34583TIP3 OH213811 5.898 0.877 18.922 0.7440 -0.6298 -0.4762 34583TIP3 H113812 5.831 0.946 18.920 0.4547 -0.8843 -2.9274 34583TIP3 H213813 5.981 0.924 18.927 0.4627 -0.2609 1.2046 34584TIP3 OH213814 5.117 11.498 20.146 -0.2104 -0.7414 0.0854 34584TIP3 H113815 5.058 11.464 20.213 0.9282 -2.5665 0.2110 34584TIP3 H213816 5.157 11.575 20.187 -1.4125 -0.3213 0.5228 34585TIP3 OH213817 7.038 2.875 0.346 0.0550 0.1112 -0.0120 34585TIP3 H113818 7.015 2.926 0.424 -0.0388 -0.8898 0.6366 34585TIP3 H213819 6.955 2.838 0.317 -0.0827 1.3006 -1.2158 34586TIP3 OH213820 5.131 10.718 21.275 -0.1075 0.2235 0.4060 34586TIP3 H113821 5.162 10.809 21.273 -0.2829 0.3040 -2.6844 34586TIP3 H213822 5.200 10.671 21.322 0.9593 1.6181 0.3226 34587TIP3 OH213823 5.992 10.091 21.992 0.1292 0.3982 0.7195 34587TIP3 H113824 5.992 10.161 22.057 -0.8425 -0.2349 1.4371 34587TIP3 H213825 5.902 10.088 21.960 0.2692 -0.2291 0.3664 34588TIP3 OH213826 3.318 8.140 1.961 -0.0562 0.1719 0.4068 34588TIP3 H113827 3.318 8.228 2.000 -1.2331 0.0799 0.6449 34588TIP3 H213828 3.374 8.088 2.019 2.2852 1.1704 -0.7789 34589TIP3 OH213829 11.102 11.251 20.400 -0.4330 1.3665 0.5531 34589TIP3 H113830 11.137 11.331 20.438 -0.4612 0.1813 3.2605 34589TIP3 H213831 11.074 11.198 20.475 0.2583 -1.5191 -1.0615 34590TIP3 OH213832 4.894 1.967 0.292 -0.2499 -0.9971 0.1440 34590TIP3 H113833 4.968 2.021 0.321 0.3466 -2.1490 0.8324 34590TIP3 H213834 4.818 2.009 0.332 0.0241 0.1178 -0.4497 34591TIP3 OH213835 11.040 6.679 2.130 0.2398 -0.0530 -0.6467 34591TIP3 H113836 11.057 6.635 2.046 0.3698 -1.9489 0.3251 34591TIP3 H213837 11.109 6.647 2.188 0.2388 1.3491 0.1650 34592TIP3 OH213838 3.369 6.108 0.314 0.0398 -0.0703 -0.4778 34592TIP3 H113839 3.333 6.032 0.360 -0.1930 -0.5126 -1.3813 34592TIP3 H213840 3.319 6.182 0.348 -1.5934 -0.6382 -1.5370 34593TIP3 OH213841 6.189 9.008 18.940 -0.4821 0.3425 -0.2561 34593TIP3 H113842 6.131 8.965 18.878 -1.1428 1.1993 -0.2523 34593TIP3 H213843 6.274 9.011 18.896 -0.2158 -1.6241 0.0485 34594TIP3 OH213844 4.375 8.909 19.874 0.6892 -1.1386 0.0112 34594TIP3 H113845 4.322 8.980 19.911 -1.4078 -2.5033 -0.1615 34594TIP3 H213846 4.433 8.953 19.811 1.1237 0.6557 1.5582 34595TIP3 OH213847 1.964 1.718 20.749 -0.0579 0.1510 0.3421 34595TIP3 H113848 2.033 1.659 20.780 0.0991 -0.3696 -0.9201 34595TIP3 H213849 1.985 1.803 20.788 0.0144 -0.4940 1.7722 34596TIP3 OH213850 3.592 2.675 19.027 -0.0678 0.1210 -0.5440 34596TIP3 H113851 3.635 2.758 19.008 -1.4709 0.5999 -1.8256 34596TIP3 H213852 3.529 2.664 18.955 -1.0742 -1.2273 0.4955 34597TIP3 OH213853 7.371 8.166 20.505 -0.0964 0.4689 -0.1886 34597TIP3 H113854 7.289 8.209 20.478 -0.0045 1.5644 1.1908 34597TIP3 H213855 7.440 8.223 20.469 0.0344 2.1931 2.5102 34598TIP3 OH213856 3.462 10.659 20.461 0.0683 -0.3762 -0.0810 34598TIP3 H113857 3.457 10.726 20.529 1.8165 0.4639 -0.7199 34598TIP3 H213858 3.486 10.707 20.382 2.0660 -1.8016 -0.4038 34599TIP3 OH213859 1.880 1.422 21.075 -0.5652 -0.4166 -0.4907 34599TIP3 H113860 1.850 1.410 21.165 -0.8470 0.8275 -0.3936 34599TIP3 H213861 1.816 1.481 21.036 -1.0611 -1.8227 -1.8649 34600TIP3 OH213862 3.220 3.259 0.657 -0.2643 -0.6155 -0.3406 34600TIP3 H113863 3.131 3.236 0.633 -0.8031 1.2106 -0.2584 34600TIP3 H213864 3.246 3.325 0.593 1.4085 -1.8201 -0.9625 34601TIP3 OH213865 2.339 7.968 2.026 -0.4190 0.1362 -0.5750 34601TIP3 H113866 2.421 7.966 2.076 -1.2538 -0.2137 0.8210 34601TIP3 H213867 2.318 8.061 2.020 -0.3144 0.1805 -0.2736 34602TIP3 OH213868 1.802 3.756 3.469 -0.1015 0.3333 0.3992 34602TIP3 H113869 1.799 3.842 3.512 -1.3332 0.0916 0.8649 34602TIP3 H213870 1.766 3.697 3.535 0.8172 -0.5583 0.1099 34603TIP3 OH213871 2.446 8.752 20.750 -0.0528 -0.0443 -0.2018 34603TIP3 H113872 2.390 8.764 20.827 0.3839 -0.9248 0.2778 34603TIP3 H213873 2.400 8.688 20.696 0.3124 -0.5302 0.0420 34604TIP3 OH213874 7.747 5.201 2.262 0.2382 1.0201 0.1929 34604TIP3 H113875 7.808 5.242 2.201 -1.3681 -1.7362 -3.6341 34604TIP3 H213876 7.671 5.179 2.209 -2.1933 0.1672 3.7077 34605TIP3 OH213877 10.779 7.358 20.176 0.7145 0.2570 -0.2530 34605TIP3 H113878 10.874 7.367 20.169 0.8019 -0.9794 -0.9392 34605TIP3 H213879 10.767 7.283 20.235 0.1724 0.1731 -0.4696 34606TIP3 OH213880 11.256 2.818 2.951 -0.2232 0.3416 -0.5341 34606TIP3 H113881 11.316 2.758 2.995 -0.1800 0.0575 -0.9747 34606TIP3 H213882 11.214 2.866 3.022 1.2551 1.2713 -0.2462 34607TIP3 OH213883 2.082 3.401 18.816 0.2502 -0.0815 0.2735 34607TIP3 H113884 2.107 3.464 18.749 -1.2514 1.7131 1.2985 34607TIP3 H213885 2.032 3.335 18.769 -0.9547 1.2535 -0.4089 34608TIP3 OH213886 10.862 8.174 2.596 0.5225 0.6138 0.3737 34608TIP3 H113887 10.944 8.163 2.549 0.1982 -0.3337 -0.0043 34608TIP3 H213888 10.807 8.101 2.565 -0.4772 1.2718 0.5587 34609TIP3 OH213889 0.017 1.427 0.220 0.3342 0.1282 0.1545 34609TIP3 H113890 0.094 1.459 0.174 0.1379 -0.3279 -0.5110 34609TIP3 H213891 0.052 1.376 0.293 0.6454 1.8496 1.2430 34610TIP3 OH213892 3.985 4.330 19.652 0.4260 -0.1029 -0.7346 34610TIP3 H113893 4.001 4.424 19.662 -1.5960 0.0653 2.2895 34610TIP3 H213894 4.072 4.290 19.661 1.2284 1.4110 -1.4655 34611TIP3 OH213895 2.390 0.420 20.241 0.2899 -1.5785 -0.4369 34611TIP3 H113896 2.395 0.433 20.336 -1.7896 0.9631 -0.5631 34611TIP3 H213897 2.317 0.358 20.230 0.0577 -1.3162 -0.3871 34612TIP3 OH213898 8.931 2.841 2.440 -0.2462 0.0730 0.1578 34612TIP3 H113899 8.868 2.908 2.413 -0.5588 -0.2724 0.0219 34612TIP3 H213900 8.880 2.782 2.495 0.2871 0.5435 1.1725 34613TIP3 OH213901 5.255 3.590 0.725 0.6222 0.2434 0.1263 34613TIP3 H113902 5.258 3.624 0.815 0.1789 0.9290 -0.1131 34613TIP3 H213903 5.248 3.495 0.736 -1.8592 0.4496 0.8796 34614TIP3 OH213904 3.374 1.081 2.398 -0.3699 -0.2816 -0.0458 34614TIP3 H113905 3.442 1.084 2.466 2.2903 0.8110 -2.5621 34614TIP3 H213906 3.355 1.172 2.379 -1.3167 -0.5706 -0.5479 34615TIP3 OH213907 0.352 7.613 22.110 0.2765 0.3258 0.5762 34615TIP3 H113908 0.325 7.525 22.137 -1.7387 0.9147 0.6813 34615TIP3 H213909 0.396 7.601 22.026 1.6910 -0.9503 1.4527 34616TIP3 OH213910 7.668 10.220 0.283 0.5540 -0.3440 -0.2236 34616TIP3 H113911 7.651 10.200 0.191 0.2303 -0.0621 -0.2257 34616TIP3 H213912 7.668 10.316 0.287 -0.2531 -0.3577 0.2208 34617TIP3 OH213913 4.343 8.500 20.088 0.1786 0.5327 0.3140 34617TIP3 H113914 4.404 8.540 20.025 1.4997 0.6781 1.6358 34617TIP3 H213915 4.334 8.565 20.158 -1.0967 0.2809 0.4182 34618TIP3 OH213916 4.459 0.984 19.143 -0.3124 0.3986 -0.1304 34618TIP3 H113917 4.454 1.077 19.163 -1.2227 0.1751 0.7701 34618TIP3 H213918 4.368 0.957 19.133 -0.1319 -0.6415 0.8545 34619TIP3 OH213919 4.640 1.128 21.669 -0.1513 0.2222 -0.3635 34619TIP3 H113920 4.576 1.187 21.708 -0.9491 -0.6904 -0.2491 34619TIP3 H213921 4.721 1.178 21.666 -0.7155 1.1783 0.0873 34620TIP3 OH213922 9.730 9.570 0.578 0.6346 0.3272 -0.3890 34620TIP3 H113923 9.811 9.525 0.554 1.3148 0.4952 1.4475 34620TIP3 H213924 9.756 9.630 0.649 -0.6782 1.9994 -1.2426 34621TIP3 OH213925 3.817 8.782 2.910 0.5246 0.7243 -0.1389 34621TIP3 H113926 3.780 8.842 2.976 1.3881 1.6982 -0.5104 34621TIP3 H213927 3.781 8.814 2.827 -2.8349 -2.1755 -0.0343 34622TIP3 OH213928 0.692 6.905 21.628 -0.2175 -0.3486 -0.6337 34622TIP3 H113929 0.766 6.952 21.667 -2.2241 1.5139 1.2036 34622TIP3 H213930 0.664 6.844 21.696 -1.0610 -0.2325 -0.8696 34623TIP3 OH213931 11.112 11.158 19.110 -0.4023 0.0957 0.0805 34623TIP3 H113932 11.069 11.150 19.025 -1.2684 0.7723 0.4398 34623TIP3 H213933 11.145 11.247 19.112 1.6147 -0.5995 -0.4448 34624TIP3 OH213934 1.569 2.035 21.462 -0.3459 0.3800 -0.1166 34624TIP3 H113935 1.630 1.976 21.506 0.4648 0.9558 -0.4364 34624TIP3 H213936 1.593 2.122 21.493 -0.5054 0.6847 -0.8322 34625TIP3 OH213937 2.597 0.225 1.372 0.4119 -0.1790 0.3090 34625TIP3 H113938 2.627 0.314 1.387 0.8238 -0.0035 -1.4300 34625TIP3 H213939 2.673 0.170 1.393 0.1907 -0.1412 1.2745 34626TIP3 OH213940 1.559 9.834 21.024 0.0377 0.1398 0.2705 34626TIP3 H113941 1.515 9.801 21.103 -2.9241 0.2895 -1.1777 34626TIP3 H213942 1.522 9.782 20.952 1.5931 0.9673 -1.2050 34627TIP3 OH213943 0.738 5.216 18.702 -0.2758 0.1200 -0.3606 34627TIP3 H113944 0.794 5.293 18.691 -1.9488 1.2722 -1.2181 34627TIP3 H213945 0.798 5.147 18.730 1.1707 1.9164 1.3130 34628TIP3 OH213946 3.778 8.832 3.407 0.1376 -0.7903 -0.1642 34628TIP3 H113947 3.789 8.782 3.488 -0.7357 0.3028 0.6711 34628TIP3 H213948 3.867 8.857 3.382 0.4211 -1.1669 0.4509 34629TIP3 OH213949 5.294 9.412 22.127 0.4100 0.3914 0.3621 34629TIP3 H113950 5.276 9.331 22.079 -1.2086 0.4689 0.7592 34629TIP3 H213951 5.380 9.399 22.165 0.6303 -0.7074 -0.4508 34630TIP3 OH213952 1.409 10.786 1.221 -0.9155 -0.1371 0.3282 34630TIP3 H113953 1.457 10.729 1.281 0.3256 0.4225 -0.1056 34630TIP3 H213954 1.476 10.823 1.164 -1.8197 0.9643 -0.0561 34631TIP3 OH213955 5.306 9.122 21.042 -0.2178 0.6623 0.8262 34631TIP3 H113956 5.370 9.080 20.985 0.9309 2.2226 0.8913 34631TIP3 H213957 5.320 9.082 21.128 0.2532 0.5555 0.7021 34632TIP3 OH213958 2.066 5.612 1.469 -0.0901 -0.0950 -0.2696 34632TIP3 H113959 2.059 5.554 1.545 2.3652 0.4307 0.4473 34632TIP3 H213960 1.979 5.651 1.461 -0.7252 -0.9953 1.5960 34633TIP3 OH213961 3.996 6.650 20.310 0.0290 0.4558 0.5088 34633TIP3 H113962 3.995 6.742 20.336 -0.4137 0.7254 -0.4436 34633TIP3 H213963 4.018 6.651 20.217 1.0016 -0.4678 0.6981 34634TIP3 OH213964 7.404 4.866 20.016 -0.5336 1.2175 -0.1169 34634TIP3 H113965 7.359 4.857 19.933 -0.3996 -0.3028 -0.0633 34634TIP3 H213966 7.359 4.804 20.074 0.0166 1.5248 0.6540 34635TIP3 OH213967 1.597 11.021 19.565 0.0888 0.1464 0.1224 34635TIP3 H113968 1.667 11.071 19.525 -1.1837 -0.2777 -2.9179 34635TIP3 H213969 1.626 10.930 19.561 -1.0895 -0.1902 -2.4542 34636TIP3 OH213970 8.267 2.794 3.382 -0.2929 -0.3296 0.0469 34636TIP3 H113971 8.221 2.772 3.463 1.0905 1.5291 1.4394 34636TIP3 H213972 8.277 2.890 3.386 2.5039 -0.5020 -0.7887 34637TIP3 OH213973 4.445 11.483 20.098 -0.1884 0.4163 -0.4323 34637TIP3 H113974 4.458 11.388 20.093 -0.9153 0.3182 -0.6188 34637TIP3 H213975 4.475 11.516 20.014 0.0715 0.3548 -0.3642 34638TIP3 OH213976 10.200 5.994 0.489 1.1320 0.3358 0.5714 34638TIP3 H113977 10.290 5.994 0.457 0.8552 -0.0406 -0.2233 34638TIP3 H213978 10.158 5.921 0.443 0.5657 0.1555 1.3531 34639TIP3 OH213979 10.556 7.733 21.319 -0.3213 0.3288 -0.0878 34639TIP3 H113980 10.568 7.662 21.255 0.7962 0.9631 -0.6249 34639TIP3 H213981 10.583 7.695 21.402 -0.3077 -0.0562 -0.2660 34640TIP3 OH213982 3.144 7.546 0.973 -0.0463 -0.6018 -0.2849 34640TIP3 H113983 3.202 7.486 1.019 -0.0761 0.1711 0.8120 34640TIP3 H213984 3.095 7.491 0.912 0.6764 -1.5121 -0.0638 34641TIP3 OH213985 4.832 6.173 1.194 -0.2847 0.2381 0.0332 34641TIP3 H113986 4.886 6.139 1.265 -1.0252 0.5119 0.7468 34641TIP3 H213987 4.748 6.127 1.203 0.0223 -0.6898 -1.4697 34642TIP3 OH213988 7.106 7.168 1.866 0.4754 -0.6267 0.3438 34642TIP3 H113989 7.136 7.173 1.775 -0.8126 1.6963 -0.0302 34642TIP3 H213990 7.061 7.084 1.872 0.1324 -0.5962 -1.3142 34643TIP3 OH213991 8.154 6.718 19.938 0.0370 -0.4156 0.2822 34643TIP3 H113992 8.158 6.765 20.021 1.1586 1.4258 -0.7477 34643TIP3 H213993 8.061 6.701 19.924 -0.2512 0.1450 1.4192 34644TIP3 OH213994 4.219 9.554 22.405 0.2038 -0.4089 0.0907 34644TIP3 H113995 4.264 9.472 22.385 1.0198 -0.4714 2.0244 34644TIP3 H213996 4.130 9.541 22.373 0.7912 -1.3322 -1.2807 34645TIP3 OH213997 0.623 4.002 21.439 0.1630 0.4241 -0.6776 34645TIP3 H113998 0.669 4.050 21.507 -0.1126 0.1960 -0.3273 34645TIP3 H213999 0.567 4.067 21.397 -1.5910 0.0706 0.9819 34646TIP3 OH214000 7.670 5.872 20.640 0.2159 -0.1039 -0.7376 34646TIP3 H114001 7.674 5.943 20.703 -1.7216 0.2899 -1.0022 34646TIP3 H214002 7.699 5.911 20.557 -0.1247 0.1920 -0.7204 34647TIP3 OH214003 2.645 6.786 21.927 -0.0558 -0.2484 -0.6217 34647TIP3 H114004 2.710 6.802 21.858 0.7590 0.5386 0.3040 34647TIP3 H214005 2.681 6.829 22.004 0.2041 -3.0875 0.9577 34648TIP3 OH214006 4.061 4.275 22.405 0.4230 0.3779 -0.3619 34648TIP3 H114007 3.971 4.288 22.435 0.6732 -0.0341 0.6002 34648TIP3 H214008 4.053 4.259 22.311 -0.6261 -0.8079 -0.0992 34649TIP3 OH214009 5.220 5.071 1.560 0.0832 -0.4737 0.1085 34649TIP3 H114010 5.244 5.023 1.639 -0.9299 -0.8262 0.2258 34649TIP3 H214011 5.170 5.008 1.508 2.0533 -0.7441 -1.5777 34650TIP3 OH214012 4.127 7.042 20.936 0.6298 0.3017 0.4594 34650TIP3 H114013 4.101 7.112 20.876 0.3576 -0.0278 0.1862 34650TIP3 H214014 4.220 7.029 20.918 0.1591 -1.0812 -1.2731 34651TIP3 OH214015 2.323 2.015 21.111 -0.2935 0.1731 -0.1699 34651TIP3 H114016 2.340 2.108 21.124 2.2459 -0.4349 1.7189 34651TIP3 H214017 2.403 1.981 21.070 -1.0655 -1.2372 -0.5963 34652TIP3 OH214018 6.535 0.567 0.343 -0.3013 -0.1783 0.5021 34652TIP3 H114019 6.618 0.549 0.299 0.7091 -0.5566 2.4544 34652TIP3 H214020 6.474 0.588 0.272 1.0580 -1.3750 -1.0919 34653TIP3 OH214021 7.429 1.250 22.100 -0.0108 -0.0974 -0.1043 34653TIP3 H114022 7.390 1.186 22.041 -0.6048 0.4571 -0.3205 34653TIP3 H214023 7.517 1.216 22.117 -0.4159 -1.1098 0.0133 34654TIP3 OH214024 7.001 9.181 20.341 -0.1132 -0.0981 0.4014 34654TIP3 H114025 6.972 9.269 20.315 0.1344 -0.3749 -0.8866 34654TIP3 H214026 7.025 9.138 20.259 1.1933 -0.8678 1.1448 34655TIP3 OH214027 9.537 8.520 2.200 0.1487 0.1198 0.1991 34655TIP3 H114028 9.628 8.491 2.204 0.4677 1.0483 -0.2817 34655TIP3 H214029 9.513 8.511 2.108 -0.8284 -1.8146 0.5755 34656TIP3 OH214030 6.347 5.966 3.288 0.3678 0.6062 0.1278 34656TIP3 H114031 6.424 6.023 3.281 0.9970 -0.1947 0.3847 34656TIP3 H214032 6.292 5.992 3.213 1.2153 0.7116 -0.4763 34657TIP3 OH214033 7.000 1.186 19.422 0.3522 0.2925 0.0828 34657TIP3 H114034 6.999 1.102 19.376 -1.8139 -0.2308 0.9157 34657TIP3 H214035 7.001 1.252 19.353 -2.1364 -0.4730 -0.7942 34658TIP3 OH214036 8.022 11.256 20.915 -0.0420 -0.6068 0.1540 34658TIP3 H114037 8.026 11.188 20.848 -0.5649 0.5107 -1.0453 34658TIP3 H214038 8.034 11.338 20.867 -0.0875 0.1989 1.4802 34659TIP3 OH214039 2.267 11.076 0.922 0.2928 -0.3605 -0.6038 34659TIP3 H114040 2.206 11.004 0.905 -0.4126 0.3001 -0.9667 34659TIP3 H214041 2.273 11.123 0.839 0.9300 -0.1343 -0.4357 34660TIP3 OH214042 7.236 5.494 20.577 -0.1167 -0.1139 -0.0055 34660TIP3 H114043 7.170 5.527 20.638 -1.5363 -1.2373 -0.8499 34660TIP3 H214044 7.288 5.432 20.629 0.0069 0.4534 0.5615 34661TIP3 OH214045 7.265 7.986 20.102 -0.0020 0.7880 -0.5192 34661TIP3 H114046 7.359 8.000 20.105 -0.1773 2.2510 -0.8841 34661TIP3 H214047 7.254 7.891 20.098 1.4649 0.6236 -1.0492 34662TIP3 OH214048 6.063 8.206 1.013 0.3441 0.0843 -0.2995 34662TIP3 H114049 6.026 8.277 0.962 0.8806 0.3173 -0.3750 34662TIP3 H214050 6.145 8.184 0.968 -0.9182 -2.1922 -1.6932 34663TIP3 OH214051 0.704 3.719 19.979 0.1807 0.2551 -0.3451 34663TIP3 H114052 0.757 3.732 19.900 1.7107 0.0192 0.5920 34663TIP3 H214053 0.614 3.735 19.951 0.5606 -0.7937 -2.3708 34664TIP3 OH214054 4.071 9.852 19.066 -0.1248 -0.0591 0.5656 34664TIP3 H114055 4.130 9.820 18.998 0.1489 2.0468 -0.2470 34664TIP3 H214056 3.987 9.811 19.046 -0.1963 0.9426 -1.4170 34665TIP3 OH214057 5.075 2.169 18.809 -0.1703 0.0573 -0.2847 34665TIP3 H114058 5.125 2.228 18.752 -2.7939 2.1852 -0.5994 34665TIP3 H214059 5.058 2.221 18.888 -0.2113 -1.3235 0.6548 34666TIP3 OH214060 2.238 1.332 19.280 -0.1110 -0.0065 -0.6003 34666TIP3 H114061 2.199 1.245 19.273 0.8846 -0.5516 0.3052 34666TIP3 H214062 2.282 1.332 19.365 1.8859 0.5394 -1.5744 34667TIP3 OH214063 2.847 7.576 18.701 0.1239 0.2374 0.3828 34667TIP3 H114064 2.829 7.649 18.641 1.9213 0.9987 0.6885 34667TIP3 H214065 2.761 7.549 18.733 -0.6527 1.6938 -0.3632 34668TIP3 OH214066 0.490 6.270 20.120 -0.1872 0.4794 0.3437 34668TIP3 H114067 0.542 6.209 20.068 -1.4887 0.7468 -1.3777 34668TIP3 H214068 0.520 6.257 20.209 0.4884 -1.7469 -0.1367 34669TIP3 OH214069 9.878 1.642 20.030 -0.4349 -0.0139 0.4709 34669TIP3 H114070 9.908 1.720 20.078 2.0685 -0.5723 -0.0499 34669TIP3 H214071 9.862 1.673 19.941 1.5749 -0.2192 -0.0070 34670TIP3 OH214072 1.327 7.605 22.299 -0.0772 0.4390 0.2427 34670TIP3 H114073 1.400 7.569 22.350 0.4763 0.1287 -0.7235 34670TIP3 H214074 1.362 7.610 22.210 -1.3720 -0.0831 -0.3074 34671TIP3 OH214075 2.333 3.844 1.642 -0.0781 0.7299 0.0077 34671TIP3 H114076 2.373 3.920 1.599 -0.9178 0.6691 -0.9004 34671TIP3 H214077 2.303 3.789 1.570 -0.5663 0.1180 0.6722 34672TIP3 OH214078 3.292 11.320 20.312 -0.1277 -0.3028 -0.5541 34672TIP3 H114079 3.344 11.324 20.232 -0.0642 -0.8626 -0.5492 34672TIP3 H214080 3.340 11.259 20.368 -0.3447 -0.1670 -0.2198 34673TIP3 OH214081 2.835 8.663 2.403 0.0203 0.1634 -0.3973 34673TIP3 H114082 2.900 8.667 2.473 0.4805 -0.2513 -0.8030 34673TIP3 H214083 2.752 8.652 2.450 0.0651 1.9153 0.1894 34674TIP3 OH214084 6.302 3.001 2.895 -0.2304 -0.3716 1.2080 34674TIP3 H114085 6.293 3.063 2.822 -2.6226 -0.1430 1.6329 34674TIP3 H214086 6.363 3.044 2.955 -1.5611 1.4463 1.3342 34675TIP3 OH214087 5.304 4.472 1.516 0.8939 0.1754 0.3699 34675TIP3 H114088 5.224 4.422 1.495 2.1526 -0.9115 -2.2572 34675TIP3 H214089 5.336 4.432 1.597 0.4684 -1.5472 -0.2673 34676TIP3 OH214090 7.257 6.387 0.284 -0.4033 0.3241 0.2973 34676TIP3 H114091 7.201 6.321 0.325 -0.3479 -0.1794 -0.4165 34676TIP3 H214092 7.219 6.399 0.197 0.0457 0.6760 0.1481 34677TIP3 OH214093 0.492 3.065 21.164 -0.0162 -0.6332 -0.0900 34677TIP3 H114094 0.439 3.136 21.202 -1.0436 -2.4707 2.2415 34677TIP3 H214095 0.547 3.108 21.099 -1.2480 2.1262 0.5190 34678TIP3 OH214096 10.140 0.300 3.287 -0.0753 -0.0323 0.6360 34678TIP3 H114097 10.127 0.325 3.378 0.7176 -1.5092 1.1880 34678TIP3 H214098 10.172 0.210 3.291 -0.4801 -0.2862 -1.1298 34679TIP3 OH214099 5.094 7.813 1.339 -0.2952 -0.1355 0.1438 34679TIP3 H114100 5.137 7.791 1.257 -2.9537 0.5187 -1.5572 34679TIP3 H214101 5.079 7.728 1.381 -0.7966 -0.6947 -1.1075 34680TIP3 OH214102 3.525 0.724 2.845 -0.3580 0.1259 -0.2425 34680TIP3 H114103 3.461 0.652 2.841 -0.5609 -0.1345 3.6985 34680TIP3 H214104 3.609 0.682 2.826 -0.7922 -0.5571 -0.7199 34681TIP3 OH214105 4.938 4.075 2.578 -0.1800 -0.1785 0.0776 34681TIP3 H114106 4.925 4.014 2.651 -2.2039 0.3167 0.1723 34681TIP3 H214107 4.906 4.159 2.612 1.9280 0.8353 -0.2840 34682TIP3 OH214108 8.773 5.547 21.457 -0.2018 0.6148 0.1428 34682TIP3 H114109 8.825 5.565 21.378 -0.0433 0.2085 0.1516 34682TIP3 H214110 8.716 5.623 21.466 -1.7678 -0.2673 -1.5996 34683TIP3 OH214111 3.565 9.909 0.691 -0.4836 1.0527 0.2843 34683TIP3 H114112 3.551 9.849 0.764 0.6914 1.5121 0.9196 34683TIP3 H214113 3.507 9.982 0.709 -3.2175 -0.5468 -1.3803 34684TIP3 OH214114 7.613 11.505 18.633 -0.1783 1.0243 0.3558 34684TIP3 H114115 7.551 11.483 18.703 0.7660 2.8197 1.8378 34684TIP3 H214116 7.608 11.600 18.626 0.4127 0.9574 -1.4482 34685TIP3 OH214117 9.201 6.969 22.031 0.2013 -0.0681 0.1693 34685TIP3 H114118 9.294 6.953 22.017 0.2411 0.3399 -0.0670 34685TIP3 H214119 9.198 7.026 22.108 0.2348 0.9115 -0.5242 34686TIP3 OH214120 1.277 4.574 19.290 0.4415 0.4391 -0.2398 34686TIP3 H114121 1.188 4.596 19.265 1.0838 -0.0009 -3.2944 34686TIP3 H214122 1.317 4.659 19.312 -0.8227 0.5696 1.8574 34687TIP3 OH214123 1.942 10.296 19.002 0.1128 -0.3063 0.4242 34687TIP3 H114124 1.939 10.265 18.911 -0.3220 -1.8049 0.9165 34687TIP3 H214125 1.993 10.377 18.998 2.3418 -1.6687 -0.7778 34688TIP3 OH214126 3.737 4.020 20.935 -0.6172 0.2673 -0.1361 34688TIP3 H114127 3.653 4.019 20.889 -0.6992 2.1764 -0.1138 34688TIP3 H214128 3.803 4.016 20.866 -0.7322 0.5619 -0.2615 34689TIP3 OH214129 7.706 5.298 20.128 -0.3423 -0.3203 0.1338 34689TIP3 H114130 7.611 5.292 20.119 -0.4589 -0.5546 1.3786 34689TIP3 H214131 7.723 5.390 20.147 -0.1271 0.1036 -1.8825 34690TIP3 OH214132 0.836 1.538 21.860 0.2612 -0.0721 0.3413 34690TIP3 H114133 0.917 1.541 21.808 0.0631 -3.3287 -0.3336 34690TIP3 H214134 0.805 1.448 21.852 -3.1482 0.8883 1.1057 34691TIP3 OH214135 8.789 4.371 21.144 0.3395 -0.4810 -0.1556 34691TIP3 H114136 8.882 4.377 21.126 0.2449 0.7520 -0.3427 34691TIP3 H214137 8.774 4.432 21.217 -0.1691 -1.3459 0.4763 34692TIP3 OH214138 7.827 2.886 21.746 -0.4863 -0.2915 -0.4664 34692TIP3 H114139 7.904 2.884 21.804 -0.1970 -3.9822 -0.7252 34692TIP3 H214140 7.858 2.931 21.668 0.4960 0.8510 0.5387 34693TIP3 OH214141 0.176 1.188 22.205 -0.1729 -0.3005 -0.0004 34693TIP3 H114142 0.118 1.192 22.281 1.6529 1.3727 1.4310 34693TIP3 H214143 0.262 1.167 22.242 0.5652 -0.5209 -1.7610 34694TIP3 OH214144 6.947 1.720 1.698 -0.1683 0.2551 -0.5681 34694TIP3 H114145 6.877 1.779 1.728 -0.6795 -1.2291 1.3447 34694TIP3 H214146 7.019 1.779 1.674 -1.1066 1.7156 0.0462 34695TIP3 OH214147 2.750 4.096 0.180 -0.1473 0.4591 0.0257 34695TIP3 H114148 2.830 4.057 0.214 -0.7438 -0.3389 0.5503 34695TIP3 H214149 2.706 4.131 0.257 -1.7620 -1.8286 0.2542 34696TIP3 OH214150 4.687 7.884 21.006 0.4631 -0.2979 0.1578 34696TIP3 H114151 4.695 7.974 21.039 2.7291 0.6484 -2.6083 34696TIP3 H214152 4.612 7.888 20.946 1.8821 0.4344 -1.6663 34697TIP3 OH214153 0.645 5.906 1.913 0.1206 -0.4271 0.4968 34697TIP3 H114154 0.740 5.912 1.904 0.2025 -1.9537 -0.0230 34697TIP3 H214155 0.611 5.979 1.862 1.0072 0.4074 1.0573 34698TIP3 OH214156 3.741 10.563 20.701 -0.5479 0.4901 -0.5062 34698TIP3 H114157 3.776 10.603 20.621 2.1567 0.0965 0.3685 34698TIP3 H214158 3.779 10.475 20.702 -0.8096 0.3671 1.0526 34699TIP3 OH214159 4.797 6.857 2.097 0.0903 0.4598 0.0394 34699TIP3 H114160 4.822 6.792 2.032 -1.2672 1.6819 -1.8091 34699TIP3 H214161 4.869 6.856 2.161 1.6707 -0.5350 -1.6549 34700TIP3 OH214162 5.762 5.734 19.979 0.5749 -0.1422 0.2370 34700TIP3 H114163 5.796 5.736 20.068 3.1879 -2.1290 -0.5671 34700TIP3 H214164 5.823 5.787 19.928 1.7494 -2.5012 -0.9998 34701TIP3 OH214165 0.160 4.540 0.561 0.0833 0.0009 0.1835 34701TIP3 H114166 0.248 4.567 0.585 0.4727 -0.1088 -1.0405 34701TIP3 H214167 0.125 4.615 0.512 -0.4765 0.0082 0.5813 34702TIP3 OH214168 2.390 4.233 22.109 0.3161 0.3715 0.5549 34702TIP3 H114169 2.369 4.299 22.044 -0.6145 -0.0568 0.4051 34702TIP3 H214170 2.471 4.192 22.077 -0.4590 -0.2627 -0.6789 34703TIP3 OH214171 2.086 3.574 1.441 -0.4584 -0.4977 -0.4701 34703TIP3 H114172 2.095 3.498 1.499 0.9653 -1.4103 -1.7959 34703TIP3 H214173 2.036 3.541 1.366 -2.3667 0.6959 0.2255 34704TIP3 OH214174 9.888 4.576 1.006 0.1401 -0.3770 0.1496 34704TIP3 H114175 9.804 4.618 0.985 0.3333 0.4194 0.9246 34704TIP3 H214176 9.866 4.511 1.073 0.2353 0.2872 0.8332 34705TIP3 OH214177 8.636 6.425 2.169 -0.6114 -0.3137 0.2907 34705TIP3 H114178 8.581 6.480 2.113 -0.0847 -0.0812 -0.0027 34705TIP3 H214179 8.724 6.437 2.136 -0.3175 -0.3585 1.0245 34706TIP3 OH214180 6.494 3.714 2.458 -0.1922 -0.4868 -0.7030 34706TIP3 H114181 6.402 3.722 2.431 -0.8124 2.1762 1.7166 34706TIP3 H214182 6.539 3.784 2.411 -0.7038 2.1460 2.3287 34707TIP3 OH214183 11.419 4.929 21.236 0.3676 -0.1110 0.7245 34707TIP3 H114184 11.412 4.906 21.143 1.4181 -0.5164 0.7344 34707TIP3 H214185 11.395 4.848 21.282 -2.2112 0.6578 0.8693 34708TIP3 OH214186 5.040 4.248 0.258 -0.4285 0.2064 0.1250 34708TIP3 H114187 5.035 4.168 0.206 0.3970 -0.1857 0.6389 34708TIP3 H214188 5.123 4.289 0.232 -1.8855 2.1395 -1.8778 34709TIP3 OH214189 4.862 8.237 1.823 0.4821 -0.6190 -0.1656 34709TIP3 H114190 4.947 8.213 1.787 0.4909 -1.4957 0.4006 34709TIP3 H214191 4.880 8.307 1.885 0.8017 -0.8755 0.0288 34710TIP3 OH214192 8.287 1.565 19.941 0.7378 0.4704 0.0063 34710TIP3 H114193 8.296 1.625 19.867 0.0762 -0.3523 -0.7771 34710TIP3 H214194 8.377 1.536 19.960 0.7556 -1.0202 -1.9822 34711TIP3 OH214195 4.095 2.138 21.904 -0.0800 0.3707 0.3984 34711TIP3 H114196 4.152 2.139 21.980 0.3071 -1.1290 0.1519 34711TIP3 H214197 4.007 2.155 21.938 -0.2175 -2.1342 1.4887 34712TIP3 OH214198 2.821 10.260 19.219 0.3775 -0.5879 -0.1336 34712TIP3 H114199 2.860 10.179 19.253 1.4263 -0.5919 -1.3101 34712TIP3 H214200 2.837 10.325 19.287 2.5960 -0.5517 -0.6172 34713TIP3 OH214201 6.921 1.317 0.849 0.1400 0.4861 0.3942 34713TIP3 H114202 6.986 1.341 0.783 0.3763 1.1307 0.8488 34713TIP3 H214203 6.849 1.378 0.836 0.6015 1.2824 1.3384 34714TIP3 OH214204 6.213 1.249 22.066 0.6250 0.0271 0.5367 34714TIP3 H114205 6.219 1.175 22.126 0.5942 -1.2091 -0.9237 34714TIP3 H214206 6.120 1.270 22.062 0.7685 1.1336 2.0508 34715TIP3 OH214207 11.340 8.132 21.145 -0.0459 0.3697 -0.5926 34715TIP3 H114208 11.344 8.132 21.240 1.0180 2.3435 -0.5727 34715TIP3 H214209 11.297 8.050 21.122 -2.0735 0.6954 1.6436 34716TIP3 OH214210 5.901 10.850 0.517 -0.1066 0.5461 0.3999 34716TIP3 H114211 5.996 10.865 0.514 -0.4799 3.3689 -1.7654 34716TIP3 H214212 5.870 10.914 0.581 -0.6426 0.3905 0.2934 34717TIP3 OH214213 7.115 6.255 19.847 -0.0417 0.1013 0.5442 34717TIP3 H114214 7.037 6.225 19.892 -0.4746 0.2356 -0.1060 34717TIP3 H214215 7.083 6.300 19.769 0.7085 -0.7421 -0.2754 34718TIP3 OH214216 0.954 9.291 19.155 -1.0773 -0.1114 0.0104 34718TIP3 H114217 1.031 9.310 19.102 -0.8931 -1.5896 -0.3086 34718TIP3 H214218 0.969 9.338 19.237 0.8179 -1.3970 0.4619 34719TIP3 OH214219 11.310 8.846 19.803 0.2700 -0.3564 0.0397 34719TIP3 H114220 11.252 8.791 19.855 0.7327 -1.6812 -0.7841 34719TIP3 H214221 11.358 8.785 19.747 2.7474 0.6060 0.9274 34720TIP3 OH214222 7.987 5.519 0.070 -1.0489 -0.3518 0.3274 34720TIP3 H114223 8.032 5.570 0.003 -0.8090 -0.8970 0.0681 34720TIP3 H214224 7.908 5.486 0.025 -2.3290 1.5150 1.0851 34721TIP3 OH214225 1.935 7.463 18.845 -0.5749 -0.0010 0.3660 34721TIP3 H114226 1.885 7.522 18.902 1.2651 1.4919 0.5705 34721TIP3 H214227 1.976 7.522 18.781 -1.0606 -1.4391 -1.3099 34722TIP3 OH214228 5.888 2.934 20.783 0.1079 0.1582 -0.1546 34722TIP3 H114229 5.893 3.026 20.759 -0.9296 0.0721 -0.7709 34722TIP3 H214230 5.953 2.891 20.727 0.0702 0.4163 -0.3987 34723TIP3 OH214231 11.353 3.444 21.551 -0.0995 -0.1856 -0.1224 34723TIP3 H114232 11.389 3.356 21.546 2.3319 0.7873 -1.6964 34723TIP3 H214233 11.321 3.452 21.641 -0.9300 -2.8051 -0.0993 34724TIP3 OH214234 8.947 3.541 3.091 0.1108 0.8341 -0.2436 34724TIP3 H114235 8.940 3.446 3.099 0.4126 0.8270 -0.0490 34724TIP3 H214236 8.868 3.575 3.134 0.2266 0.6878 0.0880 34725TIP3 OH214237 5.646 5.655 1.785 -0.5990 0.3546 0.0371 34725TIP3 H114238 5.580 5.712 1.824 1.1810 2.1488 0.6596 34725TIP3 H214239 5.630 5.660 1.691 -1.7652 0.1877 0.2127 34726TIP3 OH214240 8.594 1.704 22.047 -0.4197 -0.4176 -0.1672 34726TIP3 H114241 8.567 1.787 22.008 1.6730 -0.2386 -1.4273 34726TIP3 H214242 8.606 1.724 22.139 -2.2211 0.0381 0.0028 34727TIP3 OH214243 8.143 3.976 20.040 -0.2727 0.3902 -0.6954 34727TIP3 H114244 8.153 4.037 19.967 -0.9895 1.5457 0.1624 34727TIP3 H214245 8.220 3.991 20.095 0.2996 -0.5245 -1.2136 34728TIP3 OH214246 11.392 5.379 22.369 0.2072 -0.3492 -0.3594 34728TIP3 H114247 11.398 5.475 22.372 0.9731 -0.3681 -0.8595 34728TIP3 H214248 11.317 5.362 22.312 -1.5361 -0.0719 1.7191 34729TIP3 OH214249 8.819 2.871 21.046 -0.0279 -0.9962 0.1294 34729TIP3 H114250 8.747 2.818 21.081 0.2925 -0.2492 2.0451 34729TIP3 H214251 8.798 2.882 20.953 -2.1733 -1.1568 0.5420 34730TIP3 OH214252 9.403 1.989 3.499 0.5404 0.1139 0.0075 34730TIP3 H114253 9.324 1.938 3.516 -0.1545 1.3292 0.5321 34730TIP3 H214254 9.461 1.970 3.573 0.5078 -0.3391 -0.0838 34731TIP3 OH214255 7.582 9.410 20.671 -0.0716 0.1569 0.6588 34731TIP3 H114256 7.627 9.429 20.753 0.8710 -2.0438 0.7338 34731TIP3 H214257 7.595 9.316 20.658 -2.7257 -0.1367 -0.5167 34732TIP3 OH214258 10.792 0.284 22.313 -0.3900 -0.0214 -0.2913 34732TIP3 H114259 10.699 0.303 22.328 -0.2434 0.9726 -0.5961 34732TIP3 H214260 10.792 0.221 22.241 -0.8258 0.0814 -0.3874 34733TIP3 OH214261 3.994 2.984 1.062 0.1444 -0.1066 -0.0316 34733TIP3 H114262 4.029 3.062 1.020 1.8292 -0.9302 -0.2467 34733TIP3 H214263 4.032 2.985 1.150 1.7435 -1.6528 -0.6709 34734TIP3 OH214264 8.517 3.750 21.946 -0.1376 -0.3924 -0.3878 34734TIP3 H114265 8.435 3.787 21.914 0.9717 1.0754 -1.7306 34734TIP3 H214266 8.534 3.798 22.027 0.2308 0.5797 -1.0174 34735TIP3 OH214267 0.341 9.818 20.465 -0.5632 0.0780 -0.1548 34735TIP3 H114268 0.250 9.842 20.447 -0.4392 1.4715 0.8424 34735TIP3 H214269 0.379 9.898 20.503 1.3360 -0.1809 -1.4105 34736TIP3 OH214270 9.160 10.605 2.881 -0.0831 -0.4767 0.6199 34736TIP3 H114271 9.119 10.640 2.802 -1.3307 -1.1872 0.9276 34736TIP3 H214272 9.254 10.618 2.867 -0.4085 1.7418 0.1620 34737TIP3 OH214273 3.217 5.310 1.224 0.6267 -0.1084 -0.0125 34737TIP3 H114274 3.255 5.397 1.208 0.0009 0.2179 0.2542 34737TIP3 H214275 3.130 5.315 1.185 -0.8179 0.5756 3.0768 34738TIP3 OH214276 10.814 9.397 0.386 -0.6026 0.5176 0.1167 34738TIP3 H114277 10.727 9.429 0.409 -0.2424 0.4345 1.6742 34738TIP3 H214278 10.850 9.465 0.329 -1.7746 0.4104 -0.8025 34739TIP3 OH214279 4.614 0.459 21.176 -0.6872 0.2630 0.3015 34739TIP3 H114280 4.701 0.439 21.211 -0.4949 0.7823 0.1299 34739TIP3 H214281 4.560 0.386 21.204 -0.1089 -0.2537 0.0954 34740TIP3 OH214282 0.669 7.835 18.888 0.0361 -0.1459 0.1089 34740TIP3 H114283 0.677 7.826 18.983 -0.5920 1.8099 0.3951 34740TIP3 H214284 0.759 7.847 18.857 0.0404 3.1428 1.0112 34741TIP3 OH214285 9.222 3.237 0.906 -0.6304 -0.2924 0.2919 34741TIP3 H114286 9.162 3.166 0.883 -1.1463 0.5660 -1.1553 34741TIP3 H214287 9.309 3.200 0.893 -0.9003 -0.4956 -1.0600 34742TIP3 OH214288 5.829 10.003 20.351 -0.1107 0.4934 0.6096 34742TIP3 H114289 5.776 9.976 20.425 -0.5572 -1.9546 -0.5113 34742TIP3 H214290 5.834 10.099 20.359 -3.1921 0.6836 1.7337 34743TIP3 OH214291 10.289 10.601 20.907 -0.4351 -0.0841 0.0118 34743TIP3 H114292 10.198 10.624 20.891 -0.2067 -0.1072 -1.5010 34743TIP3 H214293 10.292 10.576 20.999 -1.3740 2.6941 0.9157 34744TIP3 OH214294 4.240 2.287 20.034 1.0062 -0.5702 0.5382 34744TIP3 H114295 4.165 2.237 20.067 -0.5490 0.8766 -0.6020 34744TIP3 H214296 4.233 2.372 20.078 0.7127 0.2970 -1.0931 34745TIP3 OH214297 9.234 6.101 1.443 -0.4015 0.0275 -0.1073 34745TIP3 H114298 9.299 6.031 1.449 -1.5730 -1.3104 -1.8376 34745TIP3 H214299 9.150 6.056 1.452 -1.1767 1.7555 2.5169 34746TIP3 OH214300 4.208 2.671 0.123 -0.1918 -0.2527 -0.1205 34746TIP3 H114301 4.166 2.652 0.207 -0.4989 -1.5587 -0.5510 34746TIP3 H214302 4.232 2.586 0.087 0.3742 0.3097 -1.1460 34747TIP3 OH214303 6.783 2.170 1.615 -0.2624 0.5342 -0.5406 34747TIP3 H114304 6.864 2.202 1.575 -0.1731 1.4897 0.3741 34747TIP3 H214305 6.740 2.120 1.545 0.7736 0.6018 -1.2465 34748TIP3 OH214306 0.867 0.273 3.382 0.2624 -0.4449 0.1875 34748TIP3 H114307 0.784 0.271 3.334 1.2463 -2.3950 -1.5951 34748TIP3 H214308 0.909 0.354 3.354 0.1130 -0.7746 -1.0259 34749TIP3 OH214309 5.160 10.152 21.458 -0.5982 0.1466 -0.1581 34749TIP3 H114310 5.072 10.152 21.420 -0.0330 0.6855 -1.5285 34749TIP3 H214311 5.177 10.243 21.479 -0.7937 -0.1095 1.1906 34750TIP3 OH214312 6.310 10.732 3.643 0.6397 0.6360 -0.4018 34750TIP3 H114313 6.325 10.790 3.718 -0.9489 1.3842 -0.6050 34750TIP3 H214314 6.375 10.663 3.653 1.7281 1.7448 0.5879 34751TIP3 OH214315 8.256 1.661 19.672 0.0947 -0.5646 0.7649 34751TIP3 H114316 8.255 1.680 19.578 -0.4436 0.2770 0.9299 34751TIP3 H214317 8.170 1.689 19.703 0.7762 0.5679 1.7663 34752TIP3 OH214318 4.066 6.291 3.427 0.0809 0.0295 -0.1033 34752TIP3 H114319 4.037 6.202 3.446 0.9324 -0.0545 0.9150 34752TIP3 H214320 3.985 6.343 3.426 -0.3631 -0.6491 -0.0987 34753TIP3 OH214321 7.757 0.301 19.891 -0.1162 -0.1806 -0.6526 34753TIP3 H114322 7.848 0.287 19.917 -0.4514 -0.3798 0.4746 34753TIP3 H214323 7.737 0.389 19.923 -0.3988 -0.2436 -0.6539 34754TIP3 OH214324 3.682 7.595 3.463 -0.4539 -0.0337 -0.0963 34754TIP3 H114325 3.606 7.653 3.467 0.1130 0.7764 -0.6600 34754TIP3 H214326 3.681 7.560 3.374 -1.6979 -2.1950 0.6957 34755TIP3 OH214327 8.709 8.836 3.252 0.1460 -0.1838 0.3589 34755TIP3 H114328 8.716 8.747 3.217 -0.2913 0.6758 -2.1073 34755TIP3 H214329 8.616 8.847 3.271 0.1705 -0.1985 0.4840 34756TIP3 OH214330 8.643 7.183 21.750 0.1152 -0.2157 0.1853 34756TIP3 H114331 8.728 7.225 21.742 1.1333 -2.1645 0.0826 34756TIP3 H214332 8.639 7.154 21.842 0.0850 -1.1175 -0.0870 34757TIP3 OH214333 3.581 9.318 0.007 0.0704 -0.7118 0.4240 34757TIP3 H114334 3.521 9.301 0.081 0.9162 -0.8985 1.0785 34757TIP3 H214335 3.592 9.413 0.007 -1.5533 -0.4760 -0.7795 34758TIP3 OH214336 0.364 3.189 0.046 0.2885 0.1048 -0.2081 34758TIP3 H114337 0.272 3.185 0.073 -0.0077 0.8228 -1.0426 34758TIP3 H214338 0.400 3.262 0.097 0.1501 0.4046 -0.5291 34759TIP3 OH214339 0.889 10.788 19.262 0.5206 0.2758 0.3288 34759TIP3 H114340 0.880 10.712 19.205 -0.6968 0.2945 0.4578 34759TIP3 H214341 0.841 10.858 19.217 -0.4561 0.2944 1.3369 34760TIP3 OH214342 2.667 10.607 19.051 -0.1078 0.3497 -0.2340 34760TIP3 H114343 2.737 10.665 19.078 0.0729 -0.2289 0.5690 34760TIP3 H214344 2.625 10.652 18.978 -1.3539 2.5150 1.6902 34761TIP3 OH214345 4.081 3.542 20.676 -0.3927 -0.1256 0.5949 34761TIP3 H114346 4.140 3.582 20.612 -2.0435 0.5586 -0.5877 34761TIP3 H214347 4.015 3.497 20.622 -0.0558 -2.2801 1.8803 34762TIP3 OH214348 5.323 0.574 1.438 0.2203 -0.1357 0.7359 34762TIP3 H114349 5.351 0.510 1.372 -1.5235 0.5527 -0.7512 34762TIP3 H214350 5.278 0.521 1.504 -0.8614 -0.5255 -0.2796 34763TIP3 OH214351 6.052 8.762 1.376 0.3042 -0.0800 0.2980 34763TIP3 H114352 6.072 8.747 1.284 0.9415 -1.5273 0.6475 34763TIP3 H214353 6.058 8.857 1.387 1.1844 0.0226 -0.9285 34764TIP3 OH214354 8.862 2.870 1.079 -0.0859 0.1908 -0.1138 34764TIP3 H114355 8.838 2.824 1.159 -0.9165 1.1108 0.1778 34764TIP3 H214356 8.890 2.957 1.108 -0.7631 0.6594 -0.8497 34765TIP3 OH214357 4.653 4.800 22.240 0.4275 0.0415 -0.8713 34765TIP3 H114358 4.614 4.725 22.284 -1.1890 0.6578 -1.1677 34765TIP3 H214359 4.747 4.791 22.254 0.0272 0.5126 3.2799 34766TIP3 OH214360 0.527 7.077 3.244 -0.0188 -0.3499 -0.0278 34766TIP3 H114361 0.585 7.081 3.168 -3.0159 0.5217 -2.4760 34766TIP3 H214362 0.520 7.167 3.274 0.5236 -0.5755 0.7972 34767TIP3 OH214363 5.381 10.190 0.569 -0.3863 0.0739 0.1894 34767TIP3 H114364 5.415 10.261 0.623 1.0635 0.3094 -0.9973 34767TIP3 H214365 5.357 10.232 0.487 -0.1868 -0.6893 -0.2674 34768TIP3 OH214366 6.103 -0.024 18.535 0.3457 -0.4971 -0.1416 34768TIP3 H114367 6.108 0.068 18.560 0.2798 -0.3956 -0.5032 34768TIP3 H214368 6.009 -0.042 18.527 0.3374 -0.7218 0.3835 34769TIP3 OH214369 7.418 7.935 22.383 0.4759 0.2334 -0.6991 34769TIP3 H114370 7.344 7.878 22.404 1.6099 -0.4626 1.8524 34769TIP3 H214371 7.392 7.981 22.303 -2.7733 0.2029 0.2275 34770TIP3 OH214372 9.568 9.901 1.469 0.7823 0.3896 0.0466 34770TIP3 H114373 9.489 9.856 1.496 0.5539 0.1400 -0.9816 34770TIP3 H214374 9.560 9.909 1.374 2.3372 -0.3182 -0.1830 34771TIP3 OH214375 4.653 11.190 22.018 -0.3001 -0.1079 0.2478 34771TIP3 H114376 4.614 11.200 21.931 1.6965 1.9169 -0.4915 34771TIP3 H214377 4.720 11.258 22.023 1.3681 -1.7454 2.4297 34772TIP3 OH214378 8.607 10.718 1.942 0.5902 0.2689 -0.1189 34772TIP3 H114379 8.629 10.771 2.019 0.1605 -0.9911 0.8964 34772TIP3 H214380 8.511 10.723 1.937 0.5953 0.0924 -0.3940 34773TIP3 OH214381 1.195 9.336 2.191 0.2918 0.0358 0.1241 34773TIP3 H114382 1.188 9.358 2.284 0.0104 1.7462 -0.2658 34773TIP3 H214383 1.289 9.334 2.174 0.3329 0.7210 0.2399 34774TIP3 OH214384 6.593 6.800 2.394 0.0043 -0.4328 0.0932 34774TIP3 H114385 6.570 6.891 2.376 -0.6006 -0.7181 -0.6097 34774TIP3 H214386 6.659 6.778 2.329 -0.6476 -0.8230 -0.4478 34775TIP3 OH214387 6.361 5.445 20.773 -0.0744 -0.3392 0.7696 34775TIP3 H114388 6.349 5.520 20.716 -0.8946 -1.3594 -0.4583 34775TIP3 H214389 6.387 5.482 20.857 -1.6786 1.3854 0.5573 34776TIP3 OH214390 1.815 8.211 1.055 -0.4129 0.0954 -0.0824 34776TIP3 H114391 1.794 8.260 0.975 1.3495 -1.1371 -1.3786 34776TIP3 H214392 1.859 8.132 1.024 2.5510 0.6850 2.1374 34777TIP3 OH214393 4.473 8.755 2.034 0.5505 0.4523 0.5695 34777TIP3 H114394 4.423 8.704 2.098 -0.2211 0.3686 -0.0779 34777TIP3 H214395 4.428 8.740 1.951 0.0614 2.4521 0.4098 34778TIP3 OH214396 3.366 11.400 1.493 -0.1787 -0.2627 0.0542 34778TIP3 H114397 3.405 11.432 1.412 0.1622 1.0195 0.6943 34778TIP3 H214398 3.366 11.305 1.484 2.0820 -0.2617 -0.4274 34779TIP3 OH214399 10.150 0.402 22.097 -0.0023 -0.1577 0.1045 34779TIP3 H114400 10.105 0.336 22.149 -1.9716 0.4515 -0.7118 34779TIP3 H214401 10.229 0.359 22.065 -0.6309 -1.7019 0.5658 34780TIP3 OH214402 4.244 7.343 0.741 -0.1021 0.7067 -0.5347 34780TIP3 H114403 4.325 7.302 0.771 -0.9003 -2.5589 -2.2731 34780TIP3 H214404 4.272 7.423 0.697 2.0233 0.4280 0.2067 34781TIP3 OH214405 11.053 3.407 3.015 0.3954 0.0353 -0.1149 34781TIP3 H114406 10.966 3.441 3.036 0.7015 0.0246 1.2183 34781TIP3 H214407 11.037 3.317 2.988 0.0376 -0.1457 0.6701 34782TIP3 OH214408 6.558 3.610 21.793 0.1476 -0.3087 0.5441 34782TIP3 H114409 6.515 3.542 21.742 1.6408 -0.3062 -0.8170 34782TIP3 H214410 6.522 3.602 21.881 -1.6062 -1.1344 -0.2148 34783TIP3 OH214411 7.661 2.991 21.447 0.2127 -0.8604 -0.0272 34783TIP3 H114412 7.753 2.995 21.476 1.2978 -0.6508 -3.1245 34783TIP3 H214413 7.659 2.918 21.385 -1.0477 0.6808 -1.9165 34784TIP3 OH214414 6.227 1.314 2.769 0.2560 -0.0376 -0.1021 34784TIP3 H114415 6.253 1.405 2.777 2.1501 -0.6097 0.7281 34784TIP3 H214416 6.163 1.300 2.839 -3.2414 1.5889 -2.6524 34785TIP3 OH214417 6.139 2.293 18.849 0.2621 0.3696 0.1636 34785TIP3 H114418 6.068 2.330 18.901 0.1296 -0.9087 0.9326 34785TIP3 H214419 6.097 2.230 18.791 0.8163 -0.8022 1.0124 34786TIP3 OH214420 3.896 10.559 3.156 0.1959 -0.4925 -0.2724 34786TIP3 H114421 3.814 10.545 3.108 -0.6317 0.8055 0.6784 34786TIP3 H214422 3.883 10.513 3.238 -0.0422 0.5948 0.3192 34787TIP3 OH214423 10.869 11.089 19.504 0.6064 0.1464 -0.0951 34787TIP3 H114424 10.868 11.125 19.415 2.6807 1.1856 0.2416 34787TIP3 H214425 10.814 11.011 19.499 0.1077 0.5731 -2.1073 34788TIP3 OH214426 8.574 11.538 0.476 0.2346 0.0875 -0.3827 34788TIP3 H114427 8.550 11.629 0.464 0.2555 0.4725 2.0048 34788TIP3 H214428 8.655 11.528 0.426 0.2490 1.3828 -0.6456 34789TIP3 OH214429 2.520 0.424 18.697 -0.2292 0.0143 0.1193 34789TIP3 H114430 2.590 0.444 18.634 1.7884 -1.0370 1.8760 34789TIP3 H214431 2.487 0.509 18.724 0.3096 0.5432 -0.8242 34790TIP3 OH214432 7.572 3.676 1.516 0.3499 -0.3097 0.1619 34790TIP3 H114433 7.624 3.683 1.436 2.1254 -0.5472 1.2408 34790TIP3 H214434 7.616 3.609 1.568 -0.8330 -0.2581 1.3066 34791TIP3 OH214435 2.015 4.930 1.967 -0.2228 0.4127 -0.6125 34791TIP3 H114436 2.106 4.903 1.979 0.3666 2.7011 0.6156 34791TIP3 H214437 2.003 4.930 1.872 0.9168 -0.2977 -0.7754 34792TIP3 OH214438 9.185 3.711 19.170 0.0441 -0.2119 0.2451 34792TIP3 H114439 9.124 3.639 19.153 0.4911 -0.5461 0.0310 34792TIP3 H214440 9.202 3.749 19.084 2.8073 -2.3072 -0.2785 34793TIP3 OH214441 5.077 4.997 21.033 -0.2410 0.6728 0.8431 34793TIP3 H114442 5.130 5.006 21.112 0.5690 0.8545 0.2952 34793TIP3 H214443 5.131 4.944 20.974 -1.3787 -0.5716 0.8813 34794TIP3 OH214444 10.820 7.234 22.053 -0.0289 -0.5174 0.4771 34794TIP3 H114445 10.837 7.217 21.960 -1.2102 -1.2799 0.3720 34794TIP3 H214446 10.864 7.317 22.071 -1.1091 0.4816 -1.1850 34795TIP3 OH214447 10.824 8.474 0.080 -0.5061 0.4845 0.6473 34795TIP3 H114448 10.867 8.552 0.045 -0.5447 0.0296 -0.4688 34795TIP3 H214449 10.859 8.463 0.168 1.0612 0.5808 0.0586 34796TIP3 OH214450 1.886 8.271 2.215 -0.0965 0.1925 -0.7039 34796TIP3 H114451 1.839 8.238 2.138 -0.6593 -1.9586 0.4673 34796TIP3 H214452 1.888 8.197 2.275 1.0207 1.5638 1.0572 34797TIP3 OH214453 7.296 9.822 20.485 0.4328 0.4174 0.4874 34797TIP3 H114454 7.265 9.887 20.548 0.7461 -0.5160 1.6388 34797TIP3 H214455 7.353 9.764 20.536 0.5636 -0.4687 -0.6223 34798TIP3 OH214456 7.179 10.883 19.827 0.3918 -0.1774 -0.6975 34798TIP3 H114457 7.184 10.876 19.732 0.4227 -0.3379 -0.6844 34798TIP3 H214458 7.269 10.868 19.857 0.5825 0.8473 -0.7040 34799TIP3 OH214459 2.123 9.784 21.129 -0.1555 -0.7963 -0.5872 34799TIP3 H114460 2.033 9.753 21.139 -0.2216 -0.2691 0.6095 34799TIP3 H214461 2.115 9.862 21.073 -0.6192 -0.0275 0.5093 34800TIP3 OH214462 7.295 1.661 2.332 -0.2240 -0.2510 -0.2393 34800TIP3 H114463 7.340 1.612 2.263 -0.0854 -0.3601 -0.0748 34800TIP3 H214464 7.218 1.609 2.352 0.2098 -0.6950 0.3192 34801TIP3 OH214465 3.617 7.376 20.819 0.1693 0.5006 -0.5314 34801TIP3 H114466 3.557 7.379 20.894 -1.3011 1.5940 -1.6925 34801TIP3 H214467 3.673 7.453 20.831 1.9961 -0.9677 0.9953 34802TIP3 OH214468 6.427 8.515 19.236 -0.1842 0.1500 0.6666 34802TIP3 H114469 6.431 8.480 19.147 0.0338 1.4640 0.1311 34802TIP3 H214470 6.383 8.447 19.287 1.2599 -1.4071 -0.0519 34803TIP3 OH214471 6.039 6.026 1.757 -0.5225 0.2135 0.1081 34803TIP3 H114472 5.997 5.940 1.770 -2.1022 1.0719 1.1666 34803TIP3 H214473 5.965 6.086 1.747 0.5768 1.3362 -1.6039 34804TIP3 OH214474 0.725 10.007 21.021 -0.1983 -0.5740 0.3761 34804TIP3 H114475 0.642 9.967 21.047 -0.1406 -1.8446 -1.2059 34804TIP3 H214476 0.791 9.943 21.046 0.1719 -0.1977 0.3679 34805TIP3 OH214477 5.324 10.359 21.802 -0.0354 -0.7136 0.0549 34805TIP3 H114478 5.336 10.378 21.895 0.5928 2.2006 -0.5251 34805TIP3 H214479 5.274 10.434 21.768 -0.6524 -1.9214 -1.8979 34806TIP3 OH214480 2.828 0.352 21.020 -0.6098 0.2716 0.6358 34806TIP3 H114481 2.816 0.257 21.013 -1.0848 0.3415 0.4653 34806TIP3 H214482 2.814 0.371 21.113 -3.8533 0.5945 0.1982 34807TIP3 OH214483 3.049 4.466 1.177 0.3632 0.2777 -0.2825 34807TIP3 H114484 3.070 4.396 1.115 0.2896 -2.1174 2.2101 34807TIP3 H214485 3.130 4.515 1.187 0.3688 0.7663 -2.1993 34808TIP3 OH214486 10.690 0.794 0.225 0.5870 -0.2372 -0.0383 34808TIP3 H114487 10.706 0.775 0.133 0.7307 -0.7928 0.1015 34808TIP3 H214488 10.735 0.724 0.273 0.4509 0.0049 0.4524 34809TIP3 OH214489 9.807 2.615 2.941 0.2329 0.2891 -0.5202 34809TIP3 H114490 9.752 2.548 2.901 0.7674 0.7457 -2.0897 34809TIP3 H214491 9.829 2.579 3.027 -0.6403 -0.9088 -0.7630 34810TIP3 OH214492 7.867 2.499 1.142 -0.1924 0.0899 -0.4727 34810TIP3 H114493 7.894 2.589 1.123 0.4390 -0.3394 -1.7581 34810TIP3 H214494 7.900 2.483 1.231 0.9213 0.6794 -0.7525 34811TIP3 OH214495 0.274 10.832 2.937 -0.5081 -0.0045 0.2233 34811TIP3 H114496 0.315 10.874 3.013 1.7636 -3.2307 0.9833 34811TIP3 H214497 0.212 10.769 2.975 2.0644 -3.0690 -0.3131 34812TIP3 OH214498 11.508 11.306 22.160 0.1339 -0.3652 0.6089 34812TIP3 H114499 11.472 11.350 22.238 0.9843 -0.0858 0.8593 34812TIP3 H214500 11.463 11.346 22.087 0.6924 0.7618 0.8543 34813TIP3 OH214501 1.222 9.316 3.192 -0.0150 -0.5278 0.0007 34813TIP3 H114502 1.147 9.307 3.133 0.2841 1.2130 -0.7138 34813TIP3 H214503 1.183 9.320 3.279 -0.6244 -1.1588 -0.2308 34814TIP3 OH214504 1.376 0.735 18.472 -0.1804 -0.0477 -0.3242 34814TIP3 H114505 1.319 0.670 18.431 1.1973 -1.2205 -0.4576 34814TIP3 H214506 1.403 0.792 18.401 1.9272 -1.8703 -1.0833 34815TIP3 OH214507 6.322 8.829 4.113 -0.2468 -0.2897 0.0076 34815TIP3 H114508 6.291 8.776 4.186 -2.2833 0.9674 0.1307 34815TIP3 H214509 6.260 8.812 4.042 -0.5381 1.3601 -0.1676 34816TIP3 OH214510 5.074 4.060 19.864 -0.2679 -0.7034 -0.5901 34816TIP3 H114511 5.001 4.122 19.868 0.1979 -0.0538 -1.6910 34816TIP3 H214512 5.036 3.975 19.886 -1.4699 -0.4733 -1.6924 34817TIP3 OH214513 6.556 5.215 20.661 0.5020 0.0874 -0.4150 34817TIP3 H114514 6.540 5.299 20.704 -1.1509 -1.6240 2.5813 34817TIP3 H214515 6.650 5.199 20.675 0.8369 1.3705 -1.0197 34818TIP3 OH214516 10.749 4.280 0.995 0.1458 -0.1457 0.3548 34818TIP3 H114517 10.826 4.255 1.046 1.4356 0.2719 -1.3240 34818TIP3 H214518 10.704 4.344 1.051 1.1107 -0.2443 1.2784 34819TIP3 OH214519 5.598 6.149 3.209 -0.1714 0.0885 -0.1861 34819TIP3 H114520 5.605 6.160 3.304 -0.7888 0.2704 -0.1615 34819TIP3 H214521 5.666 6.084 3.188 -0.7914 -0.8219 0.5343 34820TIP3 OH214522 5.939 7.580 22.111 -0.3745 0.1722 -0.0370 34820TIP3 H114523 5.889 7.661 22.119 0.1661 0.6033 -0.8289 34820TIP3 H214524 5.891 7.516 22.163 -1.0971 0.8696 0.1662 34821TIP3 OH214525 9.657 11.367 0.330 0.0386 0.0167 -0.2570 34821TIP3 H114526 9.715 11.444 0.327 -0.2709 0.4572 2.3641 34821TIP3 H214527 9.574 11.399 0.295 -0.0309 0.8663 0.6277 34822TIP3 OH214528 4.692 9.176 19.329 0.1151 0.4698 -0.6926 34822TIP3 H114529 4.674 9.195 19.421 0.8990 -0.3937 -0.3420 34822TIP3 H214530 4.756 9.242 19.302 -0.2490 0.8333 -0.6776 34823TIP3 OH214531 8.096 4.534 3.762 -0.0301 -0.2902 0.0408 34823TIP3 H114532 8.192 4.527 3.764 0.0526 0.2113 -0.9718 34823TIP3 H214533 8.080 4.615 3.712 -0.9715 0.4906 1.5482 34824TIP3 OH214534 1.349 6.215 3.163 0.3530 -0.2499 -0.0008 34824TIP3 H114535 1.422 6.155 3.145 2.4111 2.0958 -0.0978 34824TIP3 H214536 1.364 6.245 3.253 -1.5774 -1.0594 0.6259 34825TIP3 OH214537 9.209 10.406 2.615 0.3568 -0.0439 0.1896 34825TIP3 H114538 9.117 10.432 2.620 -0.0185 -0.9987 -1.1518 34825TIP3 H214539 9.217 10.334 2.678 0.0561 -0.2843 -0.0413 34826TIP3 OH214540 6.058 6.481 0.786 -0.2401 0.2426 0.0952 34826TIP3 H114541 6.131 6.432 0.823 0.2581 0.3940 -0.6566 34826TIP3 H214542 5.986 6.470 0.848 0.3347 -0.1606 0.6873 34827TIP3 OH214543 5.835 7.693 18.856 0.1161 -0.0980 -0.7371 34827TIP3 H114544 5.928 7.708 18.839 0.3274 0.1543 0.5983 34827TIP3 H214545 5.809 7.763 18.915 -0.3088 -1.5281 0.8715 34828TIP3 OH214546 11.078 10.643 1.433 0.4454 -0.4429 -0.7768 34828TIP3 H114547 11.034 10.561 1.456 1.9967 -1.0373 0.2056 34828TIP3 H214548 11.026 10.711 1.476 -0.4526 -0.9641 -1.0174 34829TIP3 OH214549 1.953 3.781 0.734 0.4511 -0.1760 -0.1275 34829TIP3 H114550 1.999 3.839 0.795 -0.0433 2.2964 -1.9458 34829TIP3 H214551 1.860 3.793 0.755 0.3149 0.1924 -0.9000 34830TIP3 OH214552 1.587 8.149 0.557 -0.0146 -0.5059 0.1574 34830TIP3 H114553 1.521 8.209 0.590 0.0919 -0.1788 -0.2167 34830TIP3 H214554 1.653 8.205 0.516 0.4741 -0.8274 0.4779 34831TIP3 OH214555 2.050 9.625 2.669 -0.5299 -0.1748 -0.4993 34831TIP3 H114556 2.124 9.674 2.633 0.1579 -1.9250 -1.6268 34831TIP3 H214557 2.088 9.574 2.741 -0.8582 -0.3200 -0.4274 34832TIP3 OH214558 9.968 10.987 0.771 -0.0595 0.6040 0.1750 34832TIP3 H114559 10.055 11.028 0.769 0.5103 -0.5549 0.6505 34832TIP3 H214560 9.936 11.004 0.859 -1.0571 2.4617 -0.4820 34833TIP3 OH214561 9.371 8.176 0.092 0.1237 0.0430 0.4692 34833TIP3 H114562 9.286 8.214 0.115 -0.8093 -1.8861 0.3667 34833TIP3 H214563 9.352 8.111 0.025 1.8511 0.3260 -0.3693 34834TIP3 OH214564 5.431 8.460 21.694 -0.2074 0.6298 -0.3411 34834TIP3 H114565 5.513 8.480 21.648 -1.1844 2.9500 -1.2651 34834TIP3 H214566 5.452 8.470 21.787 1.0721 -1.1404 -0.3930 34835TIP3 OH214567 0.069 5.544 22.311 -0.0538 0.0937 0.5802 34835TIP3 H114568 0.164 5.556 22.318 -0.2246 1.7352 0.4497 34835TIP3 H214569 0.058 5.467 22.255 1.1964 -0.4172 1.0052 34836TIP3 OH214570 1.597 2.973 0.467 -0.2299 0.0969 -0.3766 34836TIP3 H114571 1.549 2.892 0.489 0.2064 0.3208 1.6050 34836TIP3 H214572 1.660 2.983 0.538 1.4705 0.8593 -1.9089 34837TIP3 OH214573 6.049 9.047 0.323 0.0404 -0.0664 0.4728 34837TIP3 H114574 6.074 9.007 0.240 0.0490 -0.5433 0.7013 34837TIP3 H214575 6.066 8.979 0.388 -0.5327 0.0903 0.7942 34838TIP3 OH214576 1.574 8.225 2.307 -0.2611 -0.4260 0.5272 34838TIP3 H114577 1.619 8.143 2.324 -0.6409 -0.7539 -0.0188 34838TIP3 H214578 1.537 8.250 2.392 -0.8964 -1.2887 0.5253 34839TIP3 OH214579 3.317 9.188 20.868 -0.0503 0.3331 0.0695 34839TIP3 H114580 3.412 9.198 20.865 -0.1320 1.3259 0.2137 34839TIP3 H214581 3.302 9.105 20.913 0.7538 -0.1737 -0.5733 34840TIP3 OH214582 8.296 6.065 2.410 0.1858 0.6894 0.3816 34840TIP3 H114583 8.244 6.144 2.396 0.4516 0.5245 -1.9137 34840TIP3 H214584 8.277 6.010 2.334 3.0333 0.2574 -0.1387 34841TIP3 OH214585 7.700 11.409 19.643 -0.0163 0.1130 -0.0300 34841TIP3 H114586 7.680 11.471 19.713 -0.3465 -0.2795 0.2299 34841TIP3 H214587 7.615 11.386 19.606 0.0020 -1.0023 0.5866 34842TIP3 OH214588 0.724 7.665 20.744 0.7345 0.0622 -0.2674 34842TIP3 H114589 0.724 7.571 20.724 -1.8335 -0.4142 1.4919 34842TIP3 H214590 0.764 7.670 20.831 -0.0255 0.4551 0.0650 34843TIP3 OH214591 6.165 10.863 18.539 -0.3270 -0.3250 0.1266 34843TIP3 H114592 6.166 10.939 18.597 -0.7055 0.3082 -0.6786 34843TIP3 H214593 6.258 10.840 18.527 -0.2189 -0.0677 0.4694 34844TIP3 OH214594 0.368 9.128 3.250 -0.0416 -0.5066 0.1648 34844TIP3 H114595 0.446 9.161 3.295 -1.0407 -0.0586 1.6432 34844TIP3 H214596 0.363 9.180 3.169 0.6209 0.1706 0.5442 34845TIP3 OH214597 4.992 7.002 0.922 0.2530 -0.1984 0.2695 34845TIP3 H114598 4.982 7.024 1.015 -0.3605 -0.7733 0.3480 34845TIP3 H214599 5.030 7.081 0.883 -1.4594 0.8630 0.6336 34846TIP3 OH214600 2.918 1.460 21.433 0.0197 -0.3898 -0.3472 34846TIP3 H114601 2.835 1.433 21.392 -1.5943 2.2408 0.9403 34846TIP3 H214602 2.943 1.539 21.386 1.3076 -0.6120 -0.0514 34847TIP3 OH214603 2.776 7.725 2.361 -0.3768 -0.1003 -0.1767 34847TIP3 H114604 2.833 7.799 2.384 -1.0521 1.3429 -2.7207 34847TIP3 H214605 2.716 7.717 2.435 -0.0673 1.7143 0.3267 34848TIP3 OH214606 2.599 3.934 1.122 0.5754 0.1928 -0.2947 34848TIP3 H114607 2.582 3.981 1.204 1.5168 0.7043 -0.3772 34848TIP3 H214608 2.694 3.939 1.111 0.7730 -2.0545 -0.1337 34849TIP3 OH214609 0.480 3.529 2.831 0.0142 0.3580 0.4997 34849TIP3 H114610 0.518 3.579 2.904 -0.8044 -2.1027 2.7948 34849TIP3 H214611 0.476 3.439 2.864 1.9180 -1.4573 -3.5661 34850TIP3 OH214612 3.574 11.072 0.864 -0.2432 -0.0080 -0.5126 34850TIP3 H114613 3.580 11.088 0.958 4.5560 -1.4692 -0.2573 34850TIP3 H214614 3.567 11.159 0.825 1.7754 1.0233 1.2082 34851TIP3 OH214615 4.088 3.684 18.773 -0.5206 0.3376 0.0819 34851TIP3 H114616 4.038 3.619 18.725 -3.1026 1.3441 1.2308 34851TIP3 H214617 4.081 3.764 18.720 -1.2234 0.8044 0.8640 34852TIP3 OH214618 0.484 3.989 19.410 0.2627 -0.6114 -0.3583 34852TIP3 H114619 0.564 4.026 19.371 -0.0816 0.8771 0.3021 34852TIP3 H214620 0.507 3.898 19.430 1.0699 -0.8547 -2.2128 34853TIP3 OH214621 3.991 6.617 2.771 -0.3415 -0.1098 0.4986 34853TIP3 H114622 3.970 6.535 2.726 -1.8316 1.0181 -1.0093 34853TIP3 H214623 3.939 6.614 2.851 -1.3877 -0.1499 -0.1500 34854TIP3 OH214624 1.842 9.316 21.517 -0.4875 0.7339 -0.2699 34854TIP3 H114625 1.776 9.383 21.499 -0.3689 0.7876 -0.5025 34854TIP3 H214626 1.871 9.287 21.431 -0.5007 0.4195 -0.1703 34855TIP3 OH214627 3.444 3.498 0.686 0.0353 -0.0232 0.2801 34855TIP3 H114628 3.461 3.502 0.592 0.6297 0.1746 0.3900 34855TIP3 H214629 3.520 3.451 0.722 0.5532 1.1951 0.8345 34856TIP3 OH214630 2.608 1.745 22.320 0.6780 -0.0375 -0.5827 34856TIP3 H114631 2.668 1.786 22.258 -0.3700 1.6099 -0.5660 34856TIP3 H214632 2.599 1.655 22.290 -0.0503 0.7920 -3.0495 34857TIP3 OH214633 4.835 10.076 0.573 -0.5683 0.5764 -0.0787 34857TIP3 H114634 4.890 10.147 0.606 1.2488 -0.0908 -1.5524 34857TIP3 H214635 4.795 10.112 0.494 1.0930 -0.2831 -1.3612 34858TIP3 OH214636 3.298 8.845 1.541 -0.1993 -0.1632 0.1124 34858TIP3 H114637 3.258 8.895 1.471 -0.6194 -0.3526 0.2118 34858TIP3 H214638 3.224 8.801 1.584 0.0668 -0.1578 0.5819 34859TIP3 OH214639 4.039 6.130 21.874 0.6311 0.0100 0.8419 34859TIP3 H114640 4.087 6.048 21.860 0.1192 0.1794 -3.0057 34859TIP3 H214641 3.956 6.103 21.914 1.9000 -0.8005 3.1539 34860TIP3 OH214642 9.445 0.622 3.332 0.3762 -0.3379 -0.0591 34860TIP3 H114643 9.399 0.543 3.304 -1.1289 -0.0081 1.3168 34860TIP3 H214644 9.531 0.591 3.362 1.1274 -0.9741 -2.6542 34861TIP3 OH214645 1.206 4.874 18.941 -0.5413 0.3201 0.2316 34861TIP3 H114646 1.126 4.886 18.992 -0.2931 -2.3408 1.4459 34861TIP3 H214647 1.176 4.877 18.850 -1.9657 -0.0765 0.6493 34862TIP3 OH214648 10.968 0.164 2.227 -0.2814 -0.0691 -0.1126 34862TIP3 H114649 11.031 0.236 2.224 0.8168 -1.0339 -1.0768 34862TIP3 H214650 10.894 0.199 2.276 1.4449 0.7308 2.0744 34863TIP3 OH214651 8.925 9.868 21.624 0.0961 -0.1867 -0.3106 34863TIP3 H114652 8.864 9.936 21.653 0.5284 0.8675 -1.7500 34863TIP3 H214653 8.889 9.837 21.541 -0.3278 -2.0756 0.5383 34864TIP3 OH214654 10.492 11.128 1.778 0.1012 0.2572 0.1754 34864TIP3 H114655 10.424 11.158 1.837 1.5107 1.4426 1.2717 34864TIP3 H214656 10.536 11.208 1.749 1.9002 -0.5133 0.6098 34865TIP3 OH214657 8.729 11.561 19.766 -0.2375 0.0953 -0.0686 34865TIP3 H114658 8.728 11.571 19.671 -1.5879 -0.8580 -0.1964 34865TIP3 H214659 8.724 11.466 19.779 1.5631 0.1121 0.9664 34866TIP3 OH214660 11.185 1.178 3.546 -0.1374 0.3274 0.3493 34866TIP3 H114661 11.174 1.108 3.481 0.6728 0.5471 -0.0410 34866TIP3 H214662 11.131 1.151 3.620 0.1847 -0.7257 0.2143 34867TIP3 OH214663 0.722 3.771 2.831 0.3658 -0.3189 0.1548 34867TIP3 H114664 0.760 3.773 2.744 0.8673 -0.5276 0.3661 34867TIP3 H214665 0.793 3.742 2.888 0.6302 1.6451 0.9148 34868TIP3 OH214666 7.682 1.701 20.284 0.3174 0.0483 0.5578 34868TIP3 H114667 7.587 1.703 20.279 0.2586 -0.5959 1.2558 34868TIP3 H214668 7.702 1.627 20.342 1.2853 -1.0896 -1.1398 34869TIP3 OH214669 2.188 1.694 1.213 0.0184 0.1536 0.2033 34869TIP3 H114670 2.235 1.777 1.223 -0.8175 1.1098 -2.5713 34869TIP3 H214671 2.216 1.662 1.127 -0.7519 -1.7219 0.6145 34870TIP3 OH214672 5.118 9.646 1.002 0.4157 0.1381 -0.1618 34870TIP3 H114673 5.042 9.702 0.986 -0.1992 1.0097 4.3983 34870TIP3 H214674 5.191 9.706 1.009 0.9927 -0.3849 -1.3266 34871TIP3 OH214675 0.074 6.347 3.397 -0.4304 -0.1230 -0.0964 34871TIP3 H114676 0.035 6.405 3.463 -0.5530 -0.9756 0.6001 34871TIP3 H214677 0.063 6.259 3.433 1.1339 -0.4809 -0.3973 34872TIP3 OH214678 10.148 2.198 3.030 0.6148 -0.2758 -0.5212 34872TIP3 H114679 10.100 2.274 2.996 0.7914 -0.3695 -0.9857 34872TIP3 H214680 10.132 2.200 3.125 -0.6986 -0.5892 -0.7230 34873TIP3 OH214681 10.057 0.291 0.208 0.0944 -0.1333 -0.3228 34873TIP3 H114682 9.996 0.235 0.160 -0.3561 0.2303 -0.1779 34873TIP3 H214683 10.071 0.246 0.291 -1.3199 0.6135 0.3532 34874TIP3 OH214684 4.463 10.580 0.140 -0.8937 -0.1360 0.3606 34874TIP3 H114685 4.476 10.596 0.046 1.2645 0.0818 0.6467 34874TIP3 H214686 4.434 10.664 0.175 -2.5564 -0.4315 -0.1979 34875TIP3 OH214687 5.131 3.877 21.424 -0.6963 0.1782 -0.3625 34875TIP3 H114688 5.119 3.972 21.434 -1.7103 -0.0858 1.4587 34875TIP3 H214689 5.208 3.857 21.477 -0.9255 -0.1084 -0.1341 34876TIP3 OH214690 5.741 0.946 20.675 -0.1101 -0.8056 0.0819 34876TIP3 H114691 5.652 0.917 20.654 -0.7006 0.3543 0.8772 34876TIP3 H214692 5.766 1.003 20.603 -1.4574 1.7627 1.4920 34877TIP3 OH214693 6.210 1.403 21.560 0.0119 0.1406 0.2264 34877TIP3 H114694 6.254 1.408 21.645 0.2461 1.4309 0.0483 34877TIP3 H214695 6.279 1.377 21.499 -0.0942 -0.5025 0.3679 34878TIP3 OH214696 6.707 6.758 1.403 -0.2330 0.2348 0.5284 34878TIP3 H114697 6.792 6.727 1.372 -0.5535 0.7595 -0.9524 34878TIP3 H214698 6.704 6.731 1.495 1.5067 0.1795 0.6003 34879TIP3 OH214699 1.922 7.325 2.698 -0.1064 0.6080 -0.1706 34879TIP3 H114700 1.961 7.409 2.723 0.6365 0.2613 -0.1372 34879TIP3 H214701 1.875 7.344 2.617 -0.7977 1.2755 0.3729 34880TIP3 OH214702 4.643 9.389 21.529 -0.6360 -0.6001 0.3308 34880TIP3 H114703 4.565 9.342 21.499 -1.1264 0.4263 -0.0546 34880TIP3 H214704 4.648 9.371 21.623 -0.3716 -2.0241 0.0745 34881TIP3 OH214705 7.500 0.193 20.287 0.1800 0.0388 0.2364 34881TIP3 H114706 7.415 0.169 20.324 0.0583 0.4174 0.2072 34881TIP3 H214707 7.480 0.213 20.195 -0.0317 1.9074 0.6467 34882TIP3 OH214708 1.764 2.803 20.573 0.0959 0.4067 -0.2857 34882TIP3 H114709 1.749 2.841 20.487 -1.2422 -2.3345 -1.3713 34882TIP3 H214710 1.810 2.721 20.556 0.9470 0.3969 1.7586 34883TIP3 OH214711 4.924 4.465 0.839 -0.3352 0.8244 -0.3688 34883TIP3 H114712 4.927 4.505 0.752 0.5634 0.6968 -0.4051 34883TIP3 H214713 4.976 4.523 0.894 -1.8797 1.5647 0.3881 34884TIP3 OH214714 0.478 6.842 21.851 0.4759 0.2340 -0.9630 34884TIP3 H114715 0.419 6.917 21.855 0.6369 0.3215 -0.0261 34884TIP3 H214716 0.422 6.766 21.861 0.4516 0.2891 -0.6765 34885TIP3 OH214717 6.610 7.704 19.509 0.2975 -0.1762 0.2822 34885TIP3 H114718 6.547 7.698 19.437 -0.2964 -0.3298 0.8125 34885TIP3 H214719 6.656 7.620 19.508 0.0334 -0.3209 0.3234 34886TIP3 OH214720 5.553 8.922 20.168 -0.4334 -0.2445 0.0062 34886TIP3 H114721 5.485 8.981 20.135 -1.8386 -0.5869 2.0770 34886TIP3 H214722 5.619 8.981 20.205 -0.7587 0.0741 0.0921 34887TIP3 OH214723 11.021 10.610 2.357 0.1277 -0.4125 -0.5438 34887TIP3 H114724 10.968 10.628 2.434 1.1581 -2.0983 0.6061 34887TIP3 H214725 11.077 10.687 2.348 -0.8628 0.3473 -0.3840 34888TIP3 OH214726 3.892 7.427 22.464 -0.5406 -0.3823 0.0410 34888TIP3 H114727 3.977 7.397 22.431 0.3578 0.3029 1.6213 34888TIP3 H214728 3.890 7.521 22.444 1.2665 0.7344 4.1042 34889TIP3 OH214729 4.427 3.266 19.385 0.6689 -0.0925 -0.5064 34889TIP3 H114730 4.481 3.245 19.461 -0.3884 0.6828 0.4975 34889TIP3 H214731 4.437 3.190 19.327 1.5151 -0.6900 0.3799 34890TIP3 OH214732 3.109 1.288 21.120 0.3007 -0.1305 -0.3737 34890TIP3 H114733 3.028 1.276 21.071 0.3929 1.3615 -0.9481 34890TIP3 H214734 3.171 1.321 21.056 0.6554 1.1117 0.5754 34891TIP3 OH214735 5.819 10.566 21.481 0.1105 -0.4940 -1.0096 34891TIP3 H114736 5.887 10.605 21.427 1.5605 -0.6980 0.5914 34891TIP3 H214737 5.832 10.605 21.568 -0.1536 -2.4516 -0.0321 34892TIP3 OH214738 4.724 9.262 19.031 -0.0192 -0.3263 0.5625 34892TIP3 H114739 4.744 9.169 19.043 1.3039 -0.4394 -1.8657 34892TIP3 H214740 4.635 9.264 18.997 0.4186 -0.8415 -0.6588 34893TIP3 OH214741 3.057 1.062 0.327 0.3942 -0.1911 0.1620 34893TIP3 H114742 3.040 0.968 0.316 0.1176 -0.2662 1.1465 34893TIP3 H214743 3.123 1.067 0.396 -0.6646 0.3804 1.1741 34894TIP3 OH214744 9.629 4.909 19.765 -0.2796 0.4833 -0.0429 34894TIP3 H114745 9.573 4.916 19.843 -0.2396 -3.3833 0.5646 34894TIP3 H214746 9.701 4.970 19.781 -0.3862 -0.0040 2.9252 34895TIP3 OH214747 0.758 7.453 18.973 0.4051 0.4877 -0.5003 34895TIP3 H114748 0.778 7.546 18.978 -0.0652 0.6236 -0.9851 34895TIP3 H214749 0.743 7.436 18.880 -0.4981 0.1505 -0.3070 34896TIP3 OH214750 9.516 9.897 20.061 0.1688 -0.1373 0.9213 34896TIP3 H114751 9.436 9.936 20.098 0.2652 0.5304 0.4331 34896TIP3 H214752 9.522 9.934 19.973 -0.0697 -1.7233 0.1925 34897TIP3 OH214753 5.921 10.143 0.376 0.5364 -0.4029 0.3314 34897TIP3 H114754 5.855 10.207 0.402 0.3180 0.0019 -1.0841 34897TIP3 H214755 5.937 10.091 0.454 -0.8836 -0.0092 0.9197 34898TIP3 OH214756 6.829 7.095 0.324 -0.0717 -0.1574 0.3421 34898TIP3 H114757 6.739 7.117 0.299 0.2738 0.4112 -0.4606 34898TIP3 H214758 6.839 7.131 0.412 0.0665 1.8627 -0.4393 34899TIP3 OH214759 0.533 6.699 2.266 -0.6444 0.3280 -0.6335 34899TIP3 H114760 0.597 6.634 2.298 0.7290 1.0994 -1.7032 34899TIP3 H214761 0.472 6.648 2.212 0.0643 -0.1794 -0.9706 34900TIP3 OH214762 1.798 6.833 19.771 0.0319 -0.1229 -0.0290 34900TIP3 H114763 1.727 6.781 19.734 1.2004 -2.0759 0.3369 34900TIP3 H214764 1.815 6.901 19.705 -1.1954 -0.4935 -0.7615 34901TIP3 OH214765 8.088 11.476 22.359 -0.2333 0.1993 -0.1440 34901TIP3 H114766 8.040 11.526 22.425 0.3291 0.1948 0.2738 34901TIP3 H214767 8.026 11.409 22.330 -0.0399 -0.7153 1.4205 34902TIP3 OH214768 3.660 4.587 1.674 0.5151 0.4663 0.0227 34902TIP3 H114769 3.657 4.618 1.765 -0.6694 -2.6135 1.1742 34902TIP3 H214770 3.646 4.492 1.681 1.6624 -0.0725 -3.3118 34903TIP3 OH214771 10.909 6.640 1.305 0.4139 0.0854 -0.6981 34903TIP3 H114772 10.867 6.699 1.367 -0.4522 -1.8480 0.6899 34903TIP3 H214773 10.998 6.629 1.338 -0.3619 -1.8085 0.9947 34904TIP3 OH214774 4.355 3.315 2.403 -0.1542 0.6200 0.3624 34904TIP3 H114775 4.354 3.409 2.388 -0.6727 0.6732 0.7101 34904TIP3 H214776 4.286 3.300 2.468 0.9831 0.2150 1.5364 34905TIP3 OH214777 5.316 4.078 2.937 -0.5393 0.2566 -0.0699 34905TIP3 H114778 5.323 4.050 2.846 -1.8833 -0.3629 0.0009 34905TIP3 H214779 5.383 4.028 2.983 0.4221 0.8754 -0.7674 34906TIP3 OH214780 4.579 2.128 20.423 0.3795 0.1800 -0.1778 34906TIP3 H114781 4.665 2.085 20.423 1.3822 1.9963 1.3283 34906TIP3 H214782 4.593 2.208 20.372 0.0223 1.1726 1.2207 34907TIP3 OH214783 3.496 6.141 21.157 -0.4627 -0.4389 0.0611 34907TIP3 H114784 3.454 6.176 21.079 -1.1084 0.1987 0.6764 34907TIP3 H214785 3.425 6.102 21.208 -0.1609 -0.2565 0.6378 34908TIP3 OH214786 0.568 0.155 3.797 -0.3910 -0.6063 0.3743 34908TIP3 H114787 0.601 0.065 3.796 -0.5008 -0.6489 0.5666 34908TIP3 H214788 0.632 0.204 3.746 -0.8295 -0.9629 -0.5410 34909TIP3 OH214789 3.041 3.728 0.752 0.1915 -0.1863 0.0836 34909TIP3 H114790 3.128 3.732 0.712 0.0842 -0.6228 -0.2059 34909TIP3 H214791 3.046 3.651 0.809 0.2497 0.2606 0.6953 34910TIP3 OH214792 0.186 11.606 0.120 -0.2533 -0.3554 0.3638 34910TIP3 H114793 0.207 11.524 0.075 0.7133 -0.6931 1.3792 34910TIP3 H214794 0.147 11.578 0.203 0.1378 0.2186 0.7442 34911TIP3 OH214795 3.543 7.497 1.081 -0.2044 -0.3549 -0.1744 34911TIP3 H114796 3.567 7.539 0.998 -0.0240 -1.7386 -0.8447 34911TIP3 H214797 3.478 7.431 1.056 -1.1600 0.1180 0.9830 34912TIP3 OH214798 5.973 2.637 1.569 -0.1186 0.2354 -0.1147 34912TIP3 H114799 5.920 2.635 1.649 1.6700 -1.0144 1.1275 34912TIP3 H214800 5.949 2.719 1.526 -0.9823 1.0704 1.8305 34913TIP3 OH214801 3.526 9.634 1.128 -0.2727 0.9058 -0.2335 34913TIP3 H114802 3.567 9.653 1.212 0.2123 0.5445 -0.3837 34913TIP3 H214803 3.502 9.542 1.133 2.6496 -0.0891 -1.6272 34914TIP3 OH214804 8.363 11.109 20.374 0.0098 -0.1821 -0.3720 34914TIP3 H114805 8.435 11.112 20.311 -0.2823 1.0100 -0.6808 34914TIP3 H214806 8.301 11.175 20.343 0.4102 1.3535 1.8199 34915TIP3 OH214807 5.351 11.087 20.643 -0.2731 -0.3537 0.2041 34915TIP3 H114808 5.304 11.110 20.562 -1.3735 -1.7972 0.4021 34915TIP3 H214809 5.410 11.161 20.658 -2.1226 1.3003 -0.3279 34916TIP3 OH214810 10.423 9.066 20.407 0.5260 -0.1785 0.2986 34916TIP3 H114811 10.495 9.126 20.424 -0.8267 1.3738 0.8396 34916TIP3 H214812 10.418 9.060 20.311 1.6251 -0.6557 0.2607 34917TIP3 OH214813 5.511 11.511 20.103 -0.1298 -0.5349 0.1281 34917TIP3 H114814 5.538 11.472 20.186 -1.7126 -2.5600 -0.2193 34917TIP3 H214815 5.481 11.599 20.126 1.2905 -0.3374 1.3564 34918TIP3 OH214816 6.086 11.430 21.652 0.4511 -0.9082 -0.4597 34918TIP3 H114817 6.075 11.492 21.724 -0.3535 -0.1243 -1.2359 34918TIP3 H214818 6.106 11.485 21.576 1.7056 -1.7529 -0.7678 34919TIP3 OH214819 9.534 2.588 19.704 -0.1126 -0.5770 -0.0724 34919TIP3 H114820 9.591 2.608 19.630 0.2346 0.0165 0.3478 34919TIP3 H214821 9.515 2.673 19.743 0.0447 -0.9238 0.7653 34920TIP3 OH214822 3.473 10.522 1.571 0.3600 -0.2202 0.0439 34920TIP3 H114823 3.399 10.578 1.550 0.9008 -0.1176 -1.7106 34920TIP3 H214824 3.433 10.443 1.607 -0.4844 0.5943 0.9582 34921TIP3 OH214825 10.248 11.403 21.227 -0.0108 0.0812 -0.4595 34921TIP3 H114826 10.181 11.462 21.261 -0.9624 -0.3490 -1.4934 34921TIP3 H214827 10.236 11.322 21.276 1.5172 0.8120 1.1968 34922TIP3 OH214828 9.454 8.483 1.693 0.0055 0.4426 0.3347 34922TIP3 H114829 9.440 8.532 1.773 -0.3355 -0.6770 0.9915 34922TIP3 H214830 9.372 8.494 1.644 0.2228 1.1468 0.1199 34923TIP3 OH214831 5.861 1.696 19.728 -0.0636 0.3630 -0.4164 34923TIP3 H114832 5.832 1.610 19.761 -1.9166 0.9170 -0.4951 34923TIP3 H214833 5.896 1.677 19.641 -2.1097 -0.1391 -1.1934 34924TIP3 OH214834 3.089 9.899 1.591 0.2121 -0.1595 -0.5953 34924TIP3 H114835 3.014 9.876 1.645 1.3489 -0.4890 0.8958 34924TIP3 H214836 3.144 9.821 1.591 0.5661 0.0741 -1.6735 34925TIP3 OH214837 1.628 5.323 2.518 -0.5252 0.2002 -0.1409 34925TIP3 H114838 1.640 5.342 2.425 -0.5049 -0.6463 -0.3128 34925TIP3 H214839 1.647 5.407 2.562 1.1239 0.1838 -0.7720 34926TIP3 OH214840 10.668 7.962 2.438 0.9754 0.0552 -0.0415 34926TIP3 H114841 10.581 7.997 2.459 1.6534 1.3482 0.7912 34926TIP3 H214842 10.655 7.909 2.360 -0.3578 1.2594 -0.6821 34927TIP3 OH214843 6.458 7.923 0.077 0.2173 0.1418 0.4900 34927TIP3 H114844 6.453 8.006 0.030 0.2083 -0.4381 -0.5958 34927TIP3 H214845 6.399 7.933 0.151 1.6421 1.7517 1.4683 34928TIP3 OH214846 4.918 0.058 0.219 0.4213 0.0777 -0.3049 34928TIP3 H114847 4.881 -0.020 0.261 -1.3036 0.0146 -1.8042 34928TIP3 H214848 5.006 0.032 0.193 0.3553 -0.9278 0.4323 34929TIP3 OH214849 1.956 9.747 19.292 -0.6932 -0.1057 0.1991 34929TIP3 H114850 1.994 9.699 19.219 1.0249 -0.2323 1.1214 34929TIP3 H214851 2.013 9.823 19.304 0.6993 -1.4305 2.9937 34930TIP3 OH214852 7.867 11.017 19.657 -0.4404 -0.1883 0.6362 34930TIP3 H114853 7.868 11.075 19.581 -0.2623 -1.5987 -0.4646 34930TIP3 H214854 7.778 10.981 19.659 -0.5591 0.1198 1.3314 34931TIP3 OH214855 7.784 7.450 1.629 0.0306 0.2336 -0.0381 34931TIP3 H114856 7.731 7.458 1.708 1.2449 0.9254 0.7448 34931TIP3 H214857 7.809 7.357 1.626 0.9069 0.4138 1.0430 34932TIP3 OH214858 9.353 6.261 2.023 0.3928 -0.4667 -0.1880 34932TIP3 H114859 9.353 6.255 1.927 -0.8786 -3.2139 -0.0882 34932TIP3 H214860 9.262 6.249 2.048 1.0179 -2.3993 1.4290 34933TIP3 OH214861 2.866 7.925 0.325 0.1655 0.8350 -0.4383 34933TIP3 H114862 2.871 7.838 0.286 1.0615 0.4634 0.4674 34933TIP3 H214863 2.829 7.910 0.412 2.0735 1.0729 0.4619 34934TIP3 OH214864 6.787 1.329 2.417 0.2714 -0.8822 -0.1690 34934TIP3 H114865 6.835 1.351 2.497 2.8123 0.2253 -1.8619 34934TIP3 H214866 6.708 1.382 2.422 1.9374 1.7561 0.1728 34935TIP3 OH214867 9.982 0.150 20.584 0.8127 0.2153 -0.3298 34935TIP3 H114868 10.022 0.174 20.668 1.6505 -1.7453 -0.1245 34935TIP3 H214869 10.008 0.220 20.524 0.0393 1.7665 1.0362 34936TIP3 OH214870 7.974 9.186 22.320 -0.0926 -0.7209 0.0435 34936TIP3 H114871 8.053 9.140 22.347 -0.6481 -1.3102 0.7052 34936TIP3 H214872 7.955 9.247 22.392 0.5802 0.5046 -0.7780 34937TIP3 OH214873 9.739 1.230 2.478 0.1496 -0.1272 0.3364 34937TIP3 H114874 9.667 1.281 2.442 0.9940 0.1070 -1.0967 34937TIP3 H214875 9.786 1.292 2.534 0.8895 0.5749 -1.0156 34938TIP3 OH214876 6.000 2.754 2.526 -0.1267 0.1896 0.2126 34938TIP3 H114877 5.908 2.744 2.549 -0.1155 1.1097 0.6662 34938TIP3 H214878 6.000 2.769 2.431 -0.3472 -0.9686 0.0095 34939TIP3 OH214879 7.886 7.406 1.307 0.2487 -0.0148 0.5687 34939TIP3 H114880 7.803 7.418 1.352 0.9578 -1.1170 2.2676 34939TIP3 H214881 7.898 7.311 1.303 1.5612 0.1283 0.6454 34940TIP3 OH214882 2.783 0.035 22.397 -0.3178 0.3154 -0.0922 34940TIP3 H114883 2.695 -0.003 22.388 -0.4788 0.4624 0.7917 34940TIP3 H214884 2.775 0.096 22.470 0.5558 0.2364 0.0753 34941TIP3 OH214885 7.670 6.352 1.390 0.5421 0.8796 -0.5880 34941TIP3 H114886 7.591 6.327 1.342 0.3497 -1.5181 0.7951 34941TIP3 H214887 7.704 6.428 1.343 -0.7034 -0.0940 -3.2536 34942TIP3 OH214888 1.170 10.007 2.742 0.1149 -0.2331 0.0978 34942TIP3 H114889 1.255 9.973 2.711 0.6808 -0.7176 2.0409 34942TIP3 H214890 1.192 10.091 2.783 -0.2877 -0.5294 0.9263 34943TIP3 OH214891 9.631 2.269 19.483 0.3599 -0.5055 -0.0221 34943TIP3 H114892 9.604 2.177 19.485 -1.8533 0.0756 2.3014 34943TIP3 H214893 9.644 2.292 19.575 1.6945 1.3157 -0.6137 34944TIP3 OH214894 0.696 0.441 19.690 0.3047 -0.0046 0.0541 34944TIP3 H114895 0.768 0.465 19.748 2.0558 3.2137 -3.0401 34944TIP3 H214896 0.739 0.397 19.616 -1.2911 -0.7149 -0.4829 34945TIP3 OH214897 9.897 0.523 19.434 0.4878 -0.5295 0.1234 34945TIP3 H114898 9.845 0.600 19.410 -0.5701 -0.2636 2.9191 34945TIP3 H214899 9.857 0.450 19.388 -1.0180 0.0254 0.5138 34946TIP3 OH214900 3.135 11.238 18.814 -0.0984 -0.1047 0.3470 34946TIP3 H114901 3.185 11.163 18.782 1.5564 0.3283 1.7457 34946TIP3 H214902 3.065 11.200 18.867 0.4898 -0.6949 0.7165 34947TIP3 OH214903 8.339 4.733 20.956 0.2479 -0.0057 -0.2455 34947TIP3 H114904 8.383 4.681 20.889 1.9048 -2.4567 2.4942 34947TIP3 H214905 8.268 4.677 20.987 -0.5295 1.1050 0.0631 34948TIP3 OH214906 1.326 8.983 22.369 -0.0043 0.4655 0.2825 34948TIP3 H114907 1.258 8.951 22.309 -0.7274 0.2930 1.1794 34948TIP3 H214908 1.358 8.905 22.414 1.7081 0.3555 -1.0163 34949TIP3 OH214909 8.294 11.439 21.665 0.1749 0.3665 0.1559 34949TIP3 H114910 8.313 11.452 21.573 -0.3559 0.8270 0.1093 34949TIP3 H214911 8.379 11.447 21.709 0.3951 0.3397 -0.2655 34950TIP3 OH214912 4.618 3.419 21.836 -0.5157 0.3489 0.0212 34950TIP3 H114913 4.677 3.396 21.764 -1.9317 -0.9243 -0.8018 34950TIP3 H214914 4.532 3.431 21.794 -1.3614 -0.3700 1.4725 34951TIP3 OH214915 2.151 9.486 19.196 0.4307 -0.3014 0.1873 34951TIP3 H114916 2.068 9.446 19.171 0.5306 -0.6652 0.4409 34951TIP3 H214917 2.217 9.419 19.180 0.4398 -0.7861 1.9682 34952TIP3 OH214918 10.038 8.185 21.960 -0.4321 -0.2388 0.3791 34952TIP3 H114919 10.039 8.236 21.879 -0.2013 -1.5075 -0.4504 34952TIP3 H214920 10.001 8.244 22.025 -2.3229 0.2500 -1.0360 34953TIP3 OH214921 1.507 3.114 19.957 0.0464 0.0434 0.3486 34953TIP3 H114922 1.562 3.136 19.882 -0.1833 2.4358 0.8163 34953TIP3 H214923 1.441 3.183 19.960 -0.7423 -0.7152 2.0075 34954TIP3 OH214924 6.234 4.211 3.372 -0.1486 0.3230 0.0481 34954TIP3 H114925 6.191 4.297 3.372 -0.0368 0.4017 -1.7053 34954TIP3 H214926 6.167 4.150 3.341 0.1674 -0.0065 0.0065 34955TIP3 OH214927 1.779 7.433 21.571 0.4655 0.0575 -0.5678 34955TIP3 H114928 1.833 7.394 21.640 0.8516 3.3154 1.2026 34955TIP3 H214929 1.690 7.407 21.592 0.7608 -0.4082 0.1496 34956TIP3 OH214930 2.392 2.353 22.054 0.2999 0.1878 -0.4268 34956TIP3 H114931 2.298 2.336 22.050 -0.0574 2.0971 -1.8275 34956TIP3 H214932 2.410 2.371 22.146 -0.8027 0.2462 -0.2139 34957TIP3 OH214933 5.082 0.643 20.230 -0.1588 -0.1030 -0.3184 34957TIP3 H114934 5.148 0.684 20.285 0.8227 -2.0728 0.0640 34957TIP3 H214935 5.083 0.694 20.149 0.5352 0.9844 0.3523 34958TIP3 OH214936 9.580 4.416 1.467 -0.2497 -0.0033 -0.2138 34958TIP3 H114937 9.576 4.335 1.517 -0.5165 0.6566 0.8601 34958TIP3 H214938 9.648 4.468 1.510 -1.0959 0.9325 0.0404 34959TIP3 OH214939 8.225 9.317 1.478 -0.2302 0.1736 -0.8957 34959TIP3 H114940 8.224 9.231 1.520 -0.2097 0.9478 0.7511 34959TIP3 H214941 8.210 9.298 1.385 -2.6824 -1.4210 -0.2726 34960TIP3 OH214942 9.672 1.216 22.138 -0.3426 0.8288 0.2339 34960TIP3 H114943 9.700 1.180 22.054 -0.6422 1.1365 0.0000 34960TIP3 H214944 9.745 1.269 22.167 -0.4730 1.2196 -0.1317 34961TIP3 OH214945 0.254 9.447 20.297 0.0431 -0.0060 0.8127 34961TIP3 H114946 0.179 9.505 20.306 0.3400 0.3253 1.1859 34961TIP3 H214947 0.227 9.382 20.231 -0.6414 -0.0216 1.1050 34962TIP3 OH214948 9.145 9.896 3.272 0.6366 -0.0497 0.0349 34962TIP3 H114949 9.137 9.808 3.235 0.0901 -0.3356 0.7987 34962TIP3 H214950 9.230 9.896 3.314 1.1125 0.1620 -0.9070 34963TIP3 OH214951 9.198 7.356 20.012 0.1198 0.4284 0.6453 34963TIP3 H114952 9.261 7.423 19.985 0.6275 0.9855 2.9885 34963TIP3 H214953 9.251 7.278 20.030 0.1912 0.8575 2.4863 34964TIP3 OH214954 8.709 4.100 20.982 0.1828 0.2273 -0.1708 34964TIP3 H114955 8.701 4.189 20.947 -2.9749 0.7048 1.3884 34964TIP3 H214956 8.739 4.112 21.072 -1.5200 -0.1033 0.4786 34965TIP3 OH214957 2.787 8.237 0.273 0.0109 -0.1423 0.5029 34965TIP3 H114958 2.818 8.179 0.342 -0.0369 -0.5039 0.2290 34965TIP3 H214959 2.844 8.219 0.199 0.3046 0.5173 0.5605 34966TIP3 OH214960 7.448 1.065 0.039 0.0078 0.4829 0.0129 34966TIP3 H114961 7.389 0.994 0.017 -0.4654 0.4911 1.1818 34966TIP3 H214962 7.397 1.145 0.025 0.0191 0.5264 0.2160 34967TIP3 OH214963 1.425 8.195 19.412 0.5755 0.0384 0.2591 34967TIP3 H114964 1.340 8.225 19.445 0.9644 0.3848 0.9580 34967TIP3 H214965 1.412 8.188 19.317 -0.5575 -0.9933 0.4643 34968TIP3 OH214966 4.769 0.675 21.870 -0.2904 -0.1762 0.4254 34968TIP3 H114967 4.864 0.690 21.862 -0.4098 0.3873 -0.0249 34968TIP3 H214968 4.736 0.754 21.914 -0.6347 -0.0885 0.0141 34969TIP3 OH214969 10.277 11.162 1.927 0.0092 -0.4691 -0.4194 34969TIP3 H114970 10.220 11.125 1.859 -0.1822 -0.5222 -0.2326 34969TIP3 H214971 10.250 11.117 2.007 1.2826 -1.5348 -0.5659 34970TIP3 OH214972 3.538 1.968 3.500 -0.3824 0.1940 -0.3645 34970TIP3 H114973 3.573 2.040 3.553 -0.3468 -0.7019 0.8664 34970TIP3 H214974 3.585 1.890 3.531 -2.3246 -0.7943 0.2139 34971TIP3 OH214975 6.284 11.345 19.546 0.3521 -0.5719 0.4593 34971TIP3 H114976 6.361 11.314 19.498 -1.3004 -1.5349 -1.7664 34971TIP3 H214977 6.214 11.286 19.519 -1.3561 0.7229 1.8121 34972TIP3 OH214978 7.265 2.690 21.784 -0.6885 -0.1875 0.1797 34972TIP3 H114979 7.360 2.687 21.787 -0.6103 1.2877 -0.0648 34972TIP3 H214980 7.244 2.722 21.696 -1.4314 -0.7893 0.1235 34973TIP3 OH214981 5.702 5.004 1.226 0.4136 -0.6252 0.2548 34973TIP3 H114982 5.671 4.929 1.277 -1.8160 0.1791 0.1899 34973TIP3 H214983 5.797 5.002 1.236 0.2343 -1.9997 2.3202 34974TIP3 OH214984 7.556 10.676 19.087 -0.3830 0.0903 -0.0560 34974TIP3 H114985 7.602 10.620 19.149 -2.4316 -1.8670 -0.2004 34974TIP3 H214986 7.625 10.730 19.048 1.1923 0.2094 2.6550 34975TIP3 OH214987 6.855 7.405 2.396 0.3622 -0.1513 -0.0372 34975TIP3 H114988 6.941 7.428 2.361 -0.1443 0.3595 -0.9738 34975TIP3 H214989 6.860 7.427 2.489 0.9362 0.7928 -0.2808 34976TIP3 OH214990 2.194 9.388 1.592 0.4544 0.2802 0.1049 34976TIP3 H114991 2.257 9.457 1.614 0.7155 -0.0844 0.5255 34976TIP3 H214992 2.108 9.426 1.614 0.6695 0.1048 1.3432 34977TIP3 OH214993 4.662 1.011 1.293 0.6602 0.2927 -0.1519 34977TIP3 H114994 4.756 0.995 1.290 0.9232 1.7031 -0.1592 34977TIP3 H214995 4.648 1.081 1.229 -0.5913 -0.7364 -1.0611 34978TIP3 OH214996 11.426 9.328 19.876 -0.5204 0.2406 -0.0192 34978TIP3 H114997 11.428 9.242 19.918 3.1062 -0.0280 -0.3902 34978TIP3 H214998 11.398 9.387 19.946 1.2275 -0.7572 1.6437 34979TIP3 OH214999 5.113 7.429 2.042 0.5848 -0.5834 -0.1331 34979TIP3 H115000 5.198 7.421 1.999 0.3340 -0.4691 -0.6551 34979TIP3 H215001 5.079 7.514 2.014 0.5910 -0.3225 0.6092 34980TIP3 OH215002 8.093 6.143 19.939 -0.1115 0.1644 0.2460 34980TIP3 H115003 8.134 6.074 19.887 -0.5887 -1.2583 1.6538 34980TIP3 H215004 8.165 6.180 19.991 -0.0221 0.0289 0.2189 34981TIP3 OH215005 10.593 2.610 19.892 0.9008 0.1429 0.5494 34981TIP3 H115006 10.671 2.630 19.840 1.3927 1.0297 1.5688 34981TIP3 H215007 10.607 2.520 19.922 0.7910 -0.2392 -0.5235 34982TIP3 OH215008 7.170 1.386 20.773 0.5448 -0.9394 0.0622 34982TIP3 H115009 7.232 1.458 20.771 -1.4665 0.8894 -1.4638 34982TIP3 H215010 7.186 1.337 20.693 0.8337 -1.2039 0.2813 34983TIP3 OH215011 5.835 4.192 17.461 -0.5930 -0.2999 0.1836 34983TIP3 H115012 5.790 4.271 17.489 0.5534 0.1253 0.9007 34983TIP3 H215013 5.860 4.149 17.543 2.1776 0.5872 -0.0989 34984TIP3 OH215014 7.589 3.099 21.177 -0.1902 -0.1443 -0.1496 34984TIP3 H115015 7.658 3.065 21.120 -1.4487 -1.6240 -0.8826 34984TIP3 H215016 7.511 3.102 21.121 -0.8792 0.8417 0.8192 34985TIP3 OH215017 7.862 3.262 20.763 0.1023 0.1805 -0.3948 34985TIP3 H115018 7.911 3.180 20.770 -0.9354 -0.3547 0.8336 34985TIP3 H215019 7.919 3.328 20.802 -0.0060 -0.3735 0.7112 34986TIP3 OH215020 2.240 4.205 2.749 -0.2766 -0.1572 -0.1826 34986TIP3 H115021 2.278 4.269 2.689 1.1394 1.0619 1.8784 34986TIP3 H215022 2.186 4.149 2.694 0.9462 0.8753 -2.5581 34987TIP3 OH215023 2.827 7.268 4.092 0.0790 -0.2416 -0.2708 34987TIP3 H115024 2.874 7.306 4.166 -0.7343 1.4512 -0.5968 34987TIP3 H215025 2.747 7.320 4.084 0.2754 -0.1788 -2.5241 34988TIP3 OH215026 2.648 9.189 20.499 0.3554 0.2432 -0.0113 34988TIP3 H115027 2.723 9.179 20.440 1.2170 -1.8778 1.3003 34988TIP3 H215028 2.637 9.283 20.510 1.3529 0.6424 -2.0293 34989TIP3 OH215029 2.777 0.666 3.271 0.1311 -0.5988 -0.0619 34989TIP3 H115030 2.839 0.621 3.214 -0.2252 0.1705 -1.0835 34989TIP3 H215031 2.762 0.605 3.343 2.4610 -0.6122 0.4993 34990TIP3 OH215032 1.220 3.737 19.794 0.5292 -0.4534 -0.0752 34990TIP3 H115033 1.226 3.831 19.810 -0.1191 -0.1601 -1.4399 34990TIP3 H215034 1.140 3.710 19.840 0.1526 -0.1370 -0.5401 34991TIP3 OH215035 1.696 8.201 21.046 0.1209 -0.0157 -0.5288 34991TIP3 H115036 1.607 8.228 21.026 0.0730 0.9317 0.8105 34991TIP3 H215037 1.748 8.281 21.037 0.2160 0.3119 2.1063 34992TIP3 OH215038 3.676 4.589 1.346 0.5622 0.3675 -0.1399 34992TIP3 H115039 3.699 4.591 1.439 0.5868 1.6591 -0.1507 34992TIP3 H215040 3.610 4.658 1.336 -0.0743 -0.3254 -0.9346 34993TIP3 OH215041 4.489 1.825 19.845 -0.3585 -0.0218 -0.2875 34993TIP3 H115042 4.572 1.778 19.838 0.3741 1.3793 -1.3101 34993TIP3 H215043 4.512 1.917 19.837 -1.8465 0.5133 1.0391 34994TIP3 OH215044 2.140 5.947 2.098 -0.0131 -0.3488 0.0949 34994TIP3 H115045 2.132 6.026 2.044 0.2939 0.0073 0.5716 34994TIP3 H215046 2.223 5.957 2.144 -0.7587 -0.1384 1.4529 34995TIP3 OH215047 7.689 10.911 1.896 -0.6782 0.4025 -0.3138 34995TIP3 H115048 7.783 10.893 1.901 -0.5945 0.5320 -1.2724 34995TIP3 H215049 7.654 10.844 1.838 -1.1220 0.5663 -0.2437 34996TIP3 OH215050 3.377 4.666 22.263 0.2359 0.8059 -0.2088 34996TIP3 H115051 3.336 4.646 22.347 1.3969 0.9176 0.4057 34996TIP3 H215052 3.365 4.586 22.211 0.1360 0.4819 0.3071 34997TIP3 OH215053 7.131 6.588 3.902 -0.4560 0.0060 0.0974 34997TIP3 H115054 7.220 6.577 3.934 -0.6329 -0.0888 0.5739 34997TIP3 H215055 7.078 6.534 3.961 -0.7826 -0.2599 -0.4252 34998TIP3 OH215056 10.562 2.648 19.591 -0.0994 0.4599 -0.2719 34998TIP3 H115057 10.561 2.729 19.643 -0.6853 -0.6517 1.5599 34998TIP3 H215058 10.641 2.602 19.619 -1.8164 -1.4497 1.8971 34999TIP3 OH215059 5.529 11.317 20.738 0.2773 -0.4708 0.1818 34999TIP3 H115060 5.511 11.320 20.833 1.1204 -1.3696 0.3803 34999TIP3 H215061 5.596 11.383 20.725 -2.9829 3.0512 -0.6005 35000TIP3 OH215062 8.273 2.742 21.091 0.0491 -0.3168 0.7832 35000TIP3 H115063 8.357 2.695 21.083 0.3143 0.3086 -0.4369 35000TIP3 H215064 8.288 2.807 21.160 0.4360 -0.4772 0.8525 35001TIP3 OH215065 1.049 7.117 20.846 -0.7604 0.2449 -0.1423 35001TIP3 H115066 0.987 7.130 20.774 -0.7437 -0.2314 -0.2462 35001TIP3 H215067 1.111 7.052 20.813 0.8300 1.9384 -0.6851 35002TIP3 OH215068 6.910 1.860 19.746 -0.2747 -0.0263 -0.0871 35002TIP3 H115069 6.883 1.830 19.833 0.8961 -0.0222 0.2843 35002TIP3 H215070 6.834 1.841 19.691 -1.8587 1.8382 1.3063 35003TIP3 OH215071 5.248 0.067 19.645 0.2733 -0.3224 0.8091 35003TIP3 H115072 5.330 0.099 19.681 0.7983 1.0893 -1.4235 35003TIP3 H215073 5.265 -0.024 19.622 0.1734 -1.0066 3.1798 35004TIP3 OH215074 1.127 6.879 20.218 -0.3296 -0.2286 -0.0380 35004TIP3 H115075 1.053 6.850 20.164 -0.7595 0.6973 0.0276 35004TIP3 H215076 1.204 6.862 20.164 -0.5146 -1.8011 0.1453 35005TIP3 OH215077 3.422 1.779 1.115 0.4286 -0.2629 1.1308 35005TIP3 H115078 3.409 1.826 1.197 2.4540 -1.2609 2.0839 35005TIP3 H215079 3.516 1.767 1.108 0.3379 0.0542 -1.5291 35006TIP3 OH215080 8.118 8.238 21.836 -0.2988 0.1469 0.7148 35006TIP3 H115081 8.043 8.242 21.776 -0.3183 -0.4316 0.7009 35006TIP3 H215082 8.079 8.239 21.923 -0.4198 -1.7007 0.7129 35007TIP3 OH215083 5.940 1.815 18.847 -0.1279 0.0354 0.3190 35007TIP3 H115084 5.859 1.814 18.898 -0.8654 1.7572 -0.7038 35007TIP3 H215085 5.912 1.844 18.760 1.4588 -0.2841 -0.3182 35008TIP3 OH215086 10.054 3.570 1.123 0.2394 -0.1490 -0.4412 35008TIP3 H115087 9.973 3.530 1.091 0.3081 -1.3566 0.7806 35008TIP3 H215088 10.102 3.497 1.162 1.1154 0.8576 0.4278 35009TIP3 OH215089 5.643 6.132 3.473 0.2002 0.2471 -0.1927 35009TIP3 H115090 5.598 6.052 3.445 1.4631 -0.8741 0.8050 35009TIP3 H215091 5.731 6.102 3.498 1.2503 2.2060 -1.2809 35010TIP3 OH215092 0.319 9.502 1.045 0.4627 0.6037 -0.6122 35010TIP3 H115093 0.311 9.589 1.085 -0.2661 -0.1459 0.9571 35010TIP3 H215094 0.230 9.466 1.048 0.8613 -0.4216 -0.6922 35011TIP3 OH215095 0.647 8.455 2.429 0.0767 -0.2993 -0.4122 35011TIP3 H115096 0.694 8.373 2.448 -1.4398 -1.2007 -0.3490 35011TIP3 H215097 0.660 8.509 2.507 0.1529 -0.9531 0.0390 35012TIP3 OH215098 4.183 10.769 22.132 -0.5073 -0.6688 -1.3493 35012TIP3 H115099 4.104 10.795 22.180 -0.3651 -0.2924 -1.3193 35012TIP3 H215100 4.156 10.769 22.040 -0.5481 -0.5684 -1.3360 35013TIP3 OH215101 2.588 0.385 19.295 0.7434 0.2334 -0.1296 35013TIP3 H115102 2.590 0.290 19.285 -0.9574 0.1856 -0.3111 35013TIP3 H215103 2.522 0.401 19.363 -0.1290 1.3370 -1.1989 35014TIP3 OH215104 7.206 8.804 20.672 -0.0316 0.4071 0.2742 35014TIP3 H115105 7.159 8.848 20.601 1.3788 0.1072 -0.8657 35014TIP3 H215106 7.215 8.714 20.643 1.4878 0.5151 0.3292 35015TIP3 OH215107 5.767 3.732 21.175 -0.3025 0.3362 -0.2870 35015TIP3 H115108 5.803 3.656 21.221 -1.7276 -0.1351 0.1225 35015TIP3 H215109 5.818 3.738 21.094 -0.7658 -1.6753 -0.7936 35016TIP3 OH215110 0.083 4.609 18.828 -0.1613 0.7485 -0.3571 35016TIP3 H115111 0.171 4.641 18.847 -0.5900 1.0401 1.2756 35016TIP3 H215112 0.076 4.527 18.878 -0.7765 0.6787 -0.5474 35017TIP3 OH215113 8.753 9.932 22.490 -0.3745 -0.3669 0.1963 35017TIP3 H115114 8.783 9.929 22.581 1.6299 -0.5203 -0.4279 35017TIP3 H215115 8.810 9.870 22.444 2.2700 3.3393 -2.1190 35018TIP3 OH215116 7.709 2.043 21.408 0.2472 0.0407 0.5135 35018TIP3 H115117 7.690 2.137 21.416 0.4952 0.0233 1.5483 35018TIP3 H215118 7.626 2.000 21.429 0.7993 0.0049 2.9699 35019TIP3 OH215119 8.267 0.149 20.488 0.2939 -0.1049 0.3291 35019TIP3 H115120 8.338 0.089 20.466 0.1103 0.4106 -1.9275 35019TIP3 H215121 8.187 0.104 20.458 -0.0803 0.3485 0.6260 35020TIP3 OH215122 0.317 9.032 2.927 -0.6142 0.4260 0.2073 35020TIP3 H115123 0.301 8.945 2.964 1.0024 0.3788 0.8977 35020TIP3 H215124 0.411 9.046 2.941 -0.8775 2.3529 0.2390 35021TIP3 OH215125 1.138 10.473 0.123 -0.3281 0.1003 0.3158 35021TIP3 H115126 1.176 10.553 0.087 -1.4400 0.2090 -0.6818 35021TIP3 H215127 1.211 10.428 0.165 0.5357 1.1034 -0.0780 35022TIP3 OH215128 1.823 2.975 18.804 0.3851 0.0491 -0.0297 35022TIP3 H115129 1.898 2.916 18.794 1.2165 0.8831 1.0815 35022TIP3 H215130 1.832 3.038 18.732 1.1217 0.5120 0.4508 35023TIP3 OH215131 0.377 3.389 2.415 0.6708 -0.7344 0.2776 35023TIP3 H115132 0.329 3.317 2.375 -0.1860 0.0861 -0.1907 35023TIP3 H215133 0.459 3.349 2.445 -0.5025 -2.2786 1.6018 35024TIP3 OH215134 9.906 10.786 21.787 -0.3896 0.0446 -0.4795 35024TIP3 H115135 9.933 10.820 21.702 0.2158 1.6852 0.3189 35024TIP3 H215136 9.955 10.840 21.850 -2.6447 0.5276 0.9552 35025TIP3 OH215137 3.891 3.995 20.712 -0.5221 -0.2227 0.0660 35025TIP3 H115138 3.907 4.054 20.638 -0.0520 -1.3263 -0.7237 35025TIP3 H215139 3.866 3.912 20.673 1.6829 -1.4316 1.0429 35026TIP3 OH215140 10.014 10.039 2.478 0.4186 -0.2539 -0.3288 35026TIP3 H115141 9.961 10.093 2.536 -0.8310 -1.0975 -0.6542 35026TIP3 H215142 10.097 10.028 2.525 -0.0232 0.3098 0.6108 35027TIP3 OH215143 6.072 1.574 2.602 0.0560 -0.7027 -0.5383 35027TIP3 H115144 6.021 1.512 2.654 -0.0045 0.6222 1.0778 35027TIP3 H215145 6.139 1.607 2.663 1.1015 -0.3833 -1.8261 35028TIP3 OH215146 5.646 0.878 0.131 -0.4542 0.1698 -0.2842 35028TIP3 H115147 5.681 0.790 0.145 0.8500 0.9311 1.7357 35028TIP3 H215148 5.568 0.882 0.187 -1.6684 -0.2556 -1.8442 35029TIP3 OH215149 9.755 3.979 21.053 -0.8498 -0.1125 -0.2758 35029TIP3 H115150 9.775 3.941 20.968 -1.8723 0.3646 -0.7506 35029TIP3 H215151 9.765 4.074 21.040 0.5152 -0.1129 0.5692 35030TIP3 OH215152 8.602 10.022 19.130 -0.3377 0.4612 0.0664 35030TIP3 H115153 8.654 9.943 19.116 0.7796 0.6453 2.7445 35030TIP3 H215154 8.524 9.992 19.176 -1.6440 0.5032 -1.9951 35031TIP3 OH215155 10.730 2.375 22.345 0.4130 -0.4557 0.7503 35031TIP3 H115156 10.803 2.322 22.378 -0.5724 -1.6281 1.0992 35031TIP3 H215157 10.669 2.312 22.307 -0.2229 0.5464 0.0566 35032TIP3 OH215158 6.900 5.141 2.942 0.0563 0.0639 -0.2825 35032TIP3 H115159 6.979 5.099 2.976 -0.7787 -0.9034 0.4890 35032TIP3 H215160 6.933 5.200 2.874 1.3206 -1.4935 -1.1030 35033TIP3 OH215161 8.663 10.256 2.087 -0.0267 -0.3784 -0.0832 35033TIP3 H115162 8.577 10.289 2.112 0.4595 -1.7937 4.2902 35033TIP3 H215163 8.721 10.331 2.096 -0.1431 -0.4713 1.8981 35034TIP3 OH215164 3.604 8.180 19.988 0.1207 -0.6301 -0.1135 35034TIP3 H115165 3.598 8.194 19.894 0.3847 -0.5188 -0.1142 35034TIP3 H215166 3.517 8.148 20.013 -0.4741 0.9120 -0.1159 35035TIP3 OH215167 1.776 3.254 0.673 -0.3068 -0.7208 -0.0788 35035TIP3 H115168 1.766 3.159 0.669 2.6580 -1.0885 -1.5213 35035TIP3 H215169 1.785 3.281 0.582 1.2396 0.5876 0.4202 35036TIP3 OH215170 0.651 0.691 21.976 0.9122 0.9884 -0.3896 35036TIP3 H115171 0.569 0.668 21.933 0.3863 2.9838 -0.5575 35036TIP3 H215172 0.666 0.621 22.038 0.5765 -0.8980 -2.3078 35037TIP3 OH215173 7.267 9.260 1.752 -0.2414 0.0815 0.1617 35037TIP3 H115174 7.231 9.188 1.803 -0.9937 0.6126 0.3931 35037TIP3 H215175 7.323 9.308 1.813 0.4809 -0.4549 -0.0657 35038TIP3 OH215176 6.949 6.751 22.318 0.5113 0.3929 1.1327 35038TIP3 H115177 6.892 6.739 22.242 -1.5965 1.5972 2.4338 35038TIP3 H215178 6.977 6.842 22.313 0.6730 0.3724 1.6028 35039TIP3 OH215179 5.408 10.822 20.797 0.2393 -0.4250 -0.3239 35039TIP3 H115180 5.444 10.889 20.739 2.1929 -0.0715 1.1849 35039TIP3 H215181 5.403 10.744 20.743 1.3565 0.0550 -1.1600 35040TIP3 OH215182 6.166 10.886 21.385 0.0488 -0.4965 -0.1474 35040TIP3 H115183 6.093 10.937 21.350 0.8228 0.6596 -0.1272 35040TIP3 H215184 6.241 10.945 21.379 0.3795 -0.4743 2.7837 35041TIP3 OH215185 9.485 8.772 20.348 -0.1489 -0.0729 0.5957 35041TIP3 H115186 9.454 8.781 20.258 0.4453 -1.4537 0.2217 35041TIP3 H215187 9.405 8.770 20.400 -0.5862 -0.8238 -0.0703 35042TIP3 OH215188 9.518 6.311 22.472 0.3243 0.3161 0.1263 35042TIP3 H115189 9.601 6.320 22.519 0.3563 -0.1356 0.1666 35042TIP3 H215190 9.455 6.289 22.541 0.5861 -1.5093 -0.1593 35043TIP3 OH215191 7.153 6.643 3.644 0.6056 -0.1392 0.6569 35043TIP3 H115192 7.140 6.652 3.739 -0.3815 -0.0084 0.5121 35043TIP3 H215193 7.102 6.567 3.619 1.0092 -0.2809 0.2443 35044TIP3 OH215194 9.809 4.260 21.067 -0.2861 -0.1455 0.4775 35044TIP3 H115195 9.873 4.309 21.014 -0.5617 -0.2000 0.0852 35044TIP3 H215196 9.820 4.294 21.155 -1.5927 1.8195 -0.0506 35045TIP3 OH215197 0.022 7.857 21.230 0.0544 0.4187 0.0770 35045TIP3 H115198 0.083 7.812 21.287 -1.7542 0.0870 1.8465 35045TIP3 H215199 0.031 7.813 21.145 0.7298 -1.0271 0.8652 35046TIP3 OH215200 10.325 3.505 2.865 0.2032 -0.3482 0.2834 35046TIP3 H115201 10.233 3.530 2.870 0.3932 0.3312 0.4881 35046TIP3 H215202 10.367 3.578 2.819 0.4645 -1.1476 -0.7977 35047TIP3 OH215203 0.101 11.540 2.913 0.4906 0.1756 -0.0955 35047TIP3 H115204 0.144 11.507 2.992 0.8359 -2.0744 -1.1290 35047TIP3 H215205 0.008 11.543 2.937 0.5667 -0.6890 0.3558 35048TIP3 OH215206 9.484 9.068 19.801 0.2312 0.0173 -0.4000 35048TIP3 H115207 9.505 9.154 19.766 1.2822 -0.4000 -0.8373 35048TIP3 H215208 9.563 9.016 19.787 -0.0896 -0.7869 0.6176 35049TIP3 OH215209 10.591 0.758 20.372 -0.0451 0.4614 0.1526 35049TIP3 H115210 10.534 0.701 20.320 2.2820 -0.8178 -1.1246 35049TIP3 H215211 10.585 0.722 20.461 0.9481 -1.5263 -0.5239 35050TIP3 OH215212 9.689 5.077 18.962 0.2183 0.2086 -0.6443 35050TIP3 H115213 9.635 5.000 18.941 -0.0069 -0.2157 1.2813 35050TIP3 H215214 9.644 5.150 18.922 -1.6234 -0.1956 0.5829 35051TIP3 OH215215 8.538 7.627 21.949 0.5154 1.1937 0.5900 35051TIP3 H115216 8.628 7.641 21.920 -0.2638 3.1866 -1.1687 35051TIP3 H215217 8.537 7.656 22.040 1.7059 0.8745 0.7215 35052TIP3 OH215218 2.695 2.033 18.556 -0.5133 -0.0057 -0.2299 35052TIP3 H115219 2.785 2.018 18.588 0.9208 2.0994 -2.8707 35052TIP3 H215220 2.666 1.948 18.525 0.3076 -0.8412 1.1623 35053TIP3 OH215221 4.781 2.534 1.421 0.1640 0.2207 -0.4043 35053TIP3 H115222 4.832 2.505 1.346 1.0489 2.2986 -0.6830 35053TIP3 H215223 4.692 2.543 1.389 0.3098 -0.0250 -0.8783 35054TIP3 OH215224 6.272 3.405 22.208 -0.3840 0.1219 -0.1014 35054TIP3 H115225 6.285 3.311 22.215 -0.5663 -0.0441 -1.6719 35054TIP3 H215226 6.216 3.427 22.282 -0.7152 -1.0713 0.0185 35055TIP3 OH215227 5.624 6.728 21.376 -0.5954 0.7623 -0.0653 35055TIP3 H115228 5.633 6.757 21.285 -3.2396 0.2076 -0.6078 35055TIP3 H215229 5.681 6.652 21.383 -0.0105 1.0913 -1.1309 35056TIP3 OH215230 10.904 0.568 21.959 0.1967 -0.0214 0.1698 35056TIP3 H115231 10.959 0.608 21.891 0.1905 -0.0795 0.1287 35056TIP3 H215232 10.964 0.509 22.005 -0.0713 -0.8967 -0.5624 35057TIP3 OH215233 6.959 8.004 1.311 -0.0569 -0.1562 0.0937 35057TIP3 H115234 7.009 7.923 1.303 0.0499 0.0363 -1.3287 35057TIP3 H215235 7.020 8.074 1.289 0.2041 0.4845 2.4893 35058TIP3 OH215236 2.429 10.728 3.203 0.1898 -0.3044 -0.4193 35058TIP3 H115237 2.422 10.755 3.111 1.8305 0.1504 -0.4270 35058TIP3 H215238 2.462 10.806 3.248 0.0317 -0.7374 0.4604 35059TIP3 OH215239 9.478 1.522 22.057 -0.3118 0.4638 -0.4316 35059TIP3 H115240 9.477 1.455 21.988 0.3721 0.1432 -0.1346 35059TIP3 H215241 9.387 1.525 22.088 -0.5325 0.2961 -1.0440 35060TIP3 OH215242 0.384 10.105 18.341 0.4143 1.2159 0.0505 35060TIP3 H115243 0.367 10.027 18.393 -0.1192 2.4800 1.8624 35060TIP3 H215244 0.314 10.106 18.276 -0.4804 0.9772 0.9825 35061TIP3 OH215245 3.954 10.462 19.661 0.0164 0.1822 -0.5433 35061TIP3 H115246 4.034 10.506 19.632 0.3750 -1.8652 -2.9697 35061TIP3 H215247 3.902 10.452 19.581 -1.8819 -0.1507 0.6750 35062TIP3 OH215248 7.661 8.878 21.595 -0.2007 0.2996 -0.0377 35062TIP3 H115249 7.723 8.860 21.666 0.7812 3.1879 -0.0170 35062TIP3 H215250 7.590 8.926 21.638 -0.3473 0.7340 -0.7577 35063TIP3 OH215251 5.945 2.506 22.238 -0.1284 0.6408 0.9300 35063TIP3 H115252 5.960 2.592 22.198 2.2718 1.3247 3.0775 35063TIP3 H215253 5.911 2.453 22.166 0.5389 2.7393 -1.0823 35064TIP3 OH215254 0.890 11.071 3.944 -0.4181 -0.2459 -0.2950 35064TIP3 H115255 0.945 11.112 4.011 0.5901 -0.6795 -0.8415 35064TIP3 H215256 0.838 11.143 3.909 0.7080 0.4277 -0.6321 35065TIP3 OH215257 10.918 7.647 2.172 -0.1979 -0.1648 0.1163 35065TIP3 H115258 10.930 7.742 2.178 -0.1997 -0.1277 -0.4193 35065TIP3 H215259 10.836 7.636 2.124 -0.8190 -0.4361 1.2075 35066TIP3 OH215260 2.548 1.010 19.486 -0.1321 -0.4338 0.0562 35066TIP3 H115261 2.613 1.053 19.430 -0.9772 -1.5377 -1.8614 35066TIP3 H215262 2.585 0.923 19.502 -0.1557 -0.3140 0.7923 35067TIP3 OH215263 5.951 5.292 19.535 -0.0812 0.1858 0.0593 35067TIP3 H115264 5.877 5.346 19.508 1.5661 1.0905 -3.0897 35067TIP3 H215265 5.912 5.213 19.572 -2.6349 0.3853 -1.9907 35068TIP3 OH215266 0.460 5.174 2.365 0.7599 -0.1875 -0.5340 35068TIP3 H115267 0.377 5.131 2.346 0.2801 1.3332 -2.1566 35068TIP3 H215268 0.512 5.162 2.286 1.8643 -0.5667 0.2258 35069TIP3 OH215269 1.204 4.377 20.260 0.1321 -0.3210 0.1428 35069TIP3 H115270 1.216 4.426 20.341 -1.8683 -0.7171 0.7407 35069TIP3 H215271 1.159 4.297 20.287 -1.2797 -0.1122 -1.4222 35070TIP3 OH215272 6.558 2.846 0.547 -0.5262 -0.2211 -0.5470 35070TIP3 H115273 6.589 2.761 0.576 -1.5415 0.0008 1.2935 35070TIP3 H215274 6.539 2.834 0.454 -1.4749 -2.2479 -0.1404 35071TIP3 OH215275 2.079 9.386 19.458 -0.0164 0.0475 0.0096 35071TIP3 H115276 2.060 9.428 19.542 -0.7688 0.4488 -0.3571 35071TIP3 H215277 2.106 9.458 19.401 1.3086 -0.3259 0.1181 35072TIP3 OH215278 2.219 10.228 2.197 0.0264 0.0284 -0.2285 35072TIP3 H115279 2.141 10.275 2.168 -0.4650 -0.8284 -0.3063 35072TIP3 H215280 2.227 10.249 2.290 -0.2587 0.1610 -0.2338 35073TIP3 OH215281 5.735 11.180 19.215 -0.3623 0.4942 -0.1564 35073TIP3 H115282 5.664 11.227 19.172 -0.3545 0.5538 -0.1047 35073TIP3 H215283 5.712 11.182 19.308 -0.9050 -0.5198 -0.2599 35074TIP3 OH215284 6.858 4.862 21.129 -0.1587 -0.0175 0.1470 35074TIP3 H115285 6.794 4.873 21.058 -0.1998 -2.2658 -0.2525 35074TIP3 H215286 6.805 4.851 21.208 -0.2005 0.1958 0.1469 35075TIP3 OH215287 8.298 4.724 1.622 0.1375 -0.3119 -0.3062 35075TIP3 H115288 8.247 4.760 1.693 -1.0918 -0.7245 -0.9576 35075TIP3 H215289 8.388 4.721 1.656 -0.4069 -0.4606 1.1955 35076TIP3 OH215290 6.527 3.447 19.530 -0.2860 0.6260 0.2687 35076TIP3 H115291 6.544 3.419 19.620 -0.2284 0.4810 0.2125 35076TIP3 H215292 6.609 3.489 19.503 -0.1435 0.2537 0.1237 35077TIP3 OH215293 5.639 3.008 19.882 -0.2582 0.3421 -0.3415 35077TIP3 H115294 5.564 3.066 19.889 -0.6338 0.0216 -1.5349 35077TIP3 H215295 5.678 3.009 19.970 -0.9941 1.3794 -0.0055 35078TIP3 OH215296 10.038 5.762 20.800 -0.1036 -0.3696 -0.6860 35078TIP3 H115297 9.993 5.719 20.727 -0.1280 -0.6629 -0.4971 35078TIP3 H215298 10.006 5.852 20.797 -0.7896 -0.5989 -0.4933 35079TIP3 OH215299 11.373 1.212 0.275 0.0239 0.0584 0.9290 35079TIP3 H115300 11.431 1.265 0.219 2.5744 0.7296 3.9143 35079TIP3 H215301 11.287 1.254 0.267 0.3427 0.3565 -2.0262 35080TIP3 OH215302 8.735 0.476 18.848 0.4092 0.1933 -0.6878 35080TIP3 H115303 8.821 0.477 18.891 -0.7301 1.6516 1.7823 35080TIP3 H215304 8.708 0.384 18.854 0.8528 0.1223 0.6000 35081TIP3 OH215305 5.307 3.811 22.117 0.0913 0.6917 0.0309 35081TIP3 H115306 5.309 3.876 22.187 0.2146 -0.8001 1.4640 35081TIP3 H215307 5.342 3.732 22.157 -0.0103 -0.2543 -1.6789 35082TIP3 OH215308 5.862 9.060 2.081 -0.1267 0.1750 0.8018 35082TIP3 H115309 5.781 9.010 2.067 -1.2009 2.5821 -3.1573 35082TIP3 H215310 5.931 8.994 2.079 -1.6884 -1.5219 -0.8144 35083TIP3 OH215311 10.374 7.408 1.198 0.0363 0.1657 0.0772 35083TIP3 H115312 10.425 7.486 1.219 0.1731 0.2476 -0.5483 35083TIP3 H215313 10.426 7.335 1.232 0.0329 0.3268 0.4285 35084TIP3 OH215314 1.274 11.351 4.010 0.3761 -0.4535 -0.0053 35084TIP3 H115315 1.336 11.413 4.048 -0.4205 -0.3862 1.2199 35084TIP3 H215316 1.315 11.324 3.928 2.0176 -0.3915 0.7532 35085TIP3 OH215317 1.303 9.560 0.918 0.2366 0.4010 -0.0730 35085TIP3 H115318 1.352 9.586 0.996 0.1884 -2.2652 0.9491 35085TIP3 H215319 1.215 9.593 0.932 1.0086 3.0263 -0.7488 35086TIP3 OH215320 1.283 2.100 0.079 -0.7139 0.1197 -0.7178 35086TIP3 H115321 1.221 2.037 0.042 -4.2011 2.7437 0.0829 35086TIP3 H215322 1.329 2.136 0.003 -0.7503 -1.2856 -1.4438 35087TIP3 OH215323 3.933 1.329 3.071 0.3247 -0.0875 -0.6918 35087TIP3 H115324 4.018 1.301 3.105 0.8628 2.0799 -0.0626 35087TIP3 H215325 3.877 1.333 3.148 0.7673 2.1298 -0.4111 35088TIP3 OH215326 3.297 1.771 1.457 -0.1073 -0.2886 0.2328 35088TIP3 H115327 3.219 1.827 1.457 0.7375 1.0565 2.6484 35088TIP3 H215328 3.264 1.685 1.431 -2.3366 0.3032 0.8045 35089TIP3 OH215329 3.343 2.523 1.310 -0.4593 -0.4106 -0.8303 35089TIP3 H115330 3.258 2.562 1.287 -0.3199 1.3323 1.2623 35089TIP3 H215331 3.335 2.501 1.402 0.8465 -1.7895 -1.0051 35090TIP3 OH215332 0.683 6.235 19.130 0.1277 0.2237 -0.2455 35090TIP3 H115333 0.750 6.293 19.094 0.4438 -0.9828 -1.6840 35090TIP3 H215334 0.606 6.251 19.077 -0.5348 1.0294 0.9019 35091TIP3 OH215335 7.586 10.108 2.234 -0.3531 -0.6747 -0.2684 35091TIP3 H115336 7.661 10.157 2.267 -0.7027 -0.0682 -0.3544 35091TIP3 H215337 7.615 10.074 2.149 0.1597 -1.2934 0.1404 35092TIP3 OH215338 5.527 1.848 0.621 0.1202 -0.1142 -0.4669 35092TIP3 H115339 5.590 1.822 0.554 0.1497 -2.6260 0.3943 35092TIP3 H215340 5.469 1.772 0.628 0.5424 -0.2682 2.7709 35093TIP3 OH215341 2.087 3.478 0.028 0.1757 -0.0601 -0.1722 35093TIP3 H115342 2.160 3.495 0.088 -1.5651 -0.2307 2.1221 35093TIP3 H215343 2.046 3.564 0.017 -1.0837 -0.4659 1.1053 35094TIP3 OH215344 9.849 0.154 19.718 -0.3226 -0.6001 0.6081 35094TIP3 H115345 9.765 0.109 19.722 -0.0176 -1.1740 0.7193 35094TIP3 H215346 9.913 0.088 19.746 0.1623 -0.1703 0.5359 35095TIP3 OH215347 4.421 7.255 2.132 0.4488 0.2233 0.3108 35095TIP3 H115348 4.464 7.188 2.185 0.2454 1.0381 1.5787 35095TIP3 H215349 4.433 7.227 2.042 -0.8730 -2.2898 0.8167 35096TIP3 OH215350 9.094 0.228 18.827 0.2523 0.3614 0.0479 35096TIP3 H115351 9.050 0.310 18.851 2.5346 1.6419 0.1631 35096TIP3 H215352 9.046 0.197 18.750 -1.4923 1.0587 0.7841 35097TIP3 OH215353 4.982 9.902 19.354 -0.4945 -0.2357 0.0389 35097TIP3 H115354 4.950 9.824 19.399 -0.9055 -0.2573 -0.2858 35097TIP3 H215355 4.905 9.957 19.342 0.0764 1.1517 2.0387 35098TIP3 OH215356 11.142 9.664 0.793 -0.1104 0.4154 0.0119 35098TIP3 H115357 11.147 9.759 0.801 -1.8605 0.4985 0.5766 35098TIP3 H215358 11.150 9.647 0.699 -1.8965 1.3130 -0.3418 35099TIP3 OH215359 11.012 9.900 1.718 0.0111 0.3186 -0.1256 35099TIP3 H115360 11.005 9.851 1.636 -2.4425 0.5650 -0.1497 35099TIP3 H215361 11.043 9.986 1.692 1.0305 -0.1500 -0.5253 35100TIP3 OH215362 9.967 11.536 2.276 0.4154 0.1661 0.6640 35100TIP3 H115363 9.904 11.529 2.204 0.1738 -1.2610 0.9819 35100TIP3 H215364 9.915 11.518 2.355 0.6842 1.6659 1.2000 35101TIP3 OH215365 11.443 6.934 22.399 -0.0790 -0.0896 -0.1951 35101TIP3 H115366 11.381 6.928 22.471 0.1543 -3.0215 -0.1223 35101TIP3 H215367 11.391 6.918 22.320 0.1498 0.1838 -0.4051 35102TIP3 OH215368 8.208 9.203 18.986 0.1178 -0.1041 -0.1165 35102TIP3 H115369 8.301 9.219 18.998 -0.1151 0.4746 1.0316 35102TIP3 H215370 8.182 9.151 19.062 -0.0655 -2.2601 -1.5592 35103TIP3 OH215371 7.526 1.870 19.417 -0.4506 -0.4541 -0.1000 35103TIP3 H115372 7.456 1.886 19.354 -0.3067 2.0904 0.2918 35103TIP3 H215373 7.552 1.957 19.447 3.2115 -1.2265 -0.5563 35104TIP3 OH215374 4.480 10.052 20.350 0.7071 -0.1590 -0.1679 35104TIP3 H115375 4.542 10.122 20.372 0.4475 0.3092 -0.8782 35104TIP3 H215376 4.402 10.073 20.400 -0.3955 1.7083 -2.4655 35105TIP3 OH215377 8.268 3.625 1.022 -0.0833 -0.4059 0.0830 35105TIP3 H115378 8.234 3.707 0.989 -0.5633 -0.2421 0.9423 35105TIP3 H215379 8.361 3.626 1.000 -0.1722 0.1757 -0.2755 35106TIP3 OH215380 5.832 4.023 19.563 0.1912 -0.9242 -0.0089 35106TIP3 H115381 5.791 3.943 19.530 1.4522 -1.6984 0.2482 35106TIP3 H215382 5.773 4.093 19.534 -0.9827 -1.9356 -0.1694 35107TIP3 OH215383 1.237 1.265 22.048 0.1544 -0.2738 0.4949 35107TIP3 H115384 1.295 1.226 22.114 -0.7979 -0.6180 1.1630 35107TIP3 H215385 1.197 1.190 22.004 1.3303 -0.0555 -1.0174 35108TIP3 OH215386 1.727 0.376 19.939 0.1569 -0.3111 -1.2302 35108TIP3 H115387 1.671 0.450 19.916 0.5735 0.8853 1.2218 35108TIP3 H215388 1.668 0.301 19.945 -0.4410 0.0105 -2.7548 35109TIP3 OH215389 8.348 2.066 19.738 0.1588 -0.3006 -0.6474 35109TIP3 H115390 8.384 2.035 19.821 2.3002 3.4599 0.0570 35109TIP3 H215391 8.420 2.056 19.676 -0.1373 0.3951 -1.1040 35110TIP3 OH215392 3.616 0.792 0.789 0.7559 0.0254 -0.6702 35110TIP3 H115393 3.685 0.804 0.723 0.0869 0.1424 -1.3699 35110TIP3 H215394 3.615 0.875 0.838 3.1219 -1.0351 1.3644 35111TIP3 OH215395 3.864 10.905 0.837 -0.5687 -0.0621 0.3530 35111TIP3 H115396 3.860 10.964 0.762 -2.1047 -1.5146 -0.8006 35111TIP3 H215397 3.781 10.918 0.882 0.3858 0.8756 1.9245 35112TIP3 OH215398 1.929 0.912 20.293 -0.1233 0.6871 -0.1787 35112TIP3 H115399 1.952 0.949 20.378 0.3153 -0.0019 0.0104 35112TIP3 H215400 1.964 0.823 20.296 -2.6144 -0.3678 0.0588 35113TIP3 OH215401 5.569 3.041 21.064 -0.4633 0.0508 0.1324 35113TIP3 H115402 5.519 3.118 21.090 -0.3689 0.7111 -1.5356 35113TIP3 H215403 5.585 2.994 21.146 -0.2595 1.9531 1.2274 35114TIP3 OH215404 3.551 7.677 21.857 -0.1901 -0.0532 0.1173 35114TIP3 H115405 3.562 7.643 21.946 1.0503 -0.2864 -0.1096 35114TIP3 H215406 3.492 7.615 21.814 -0.8690 0.1070 0.7823 35115TIP3 OH215407 0.976 7.977 0.547 0.1955 -0.0856 0.2180 35115TIP3 H115408 0.938 7.963 0.460 1.0301 0.6944 -0.2960 35115TIP3 H215409 1.068 7.996 0.530 -0.0558 2.3018 1.0603 35116TIP3 OH215410 3.076 8.401 18.956 -0.4333 -0.2803 -0.0596 35116TIP3 H115411 3.120 8.474 18.915 -1.4864 0.1254 -0.5103 35116TIP3 H215412 3.143 8.333 18.963 0.5807 0.7403 0.4539 35117TIP3 OH215413 4.911 5.442 21.390 -0.1371 -0.0260 -0.1544 35117TIP3 H115414 4.902 5.497 21.468 -0.4688 -2.0564 1.3318 35117TIP3 H215415 4.823 5.440 21.351 -0.0216 0.8126 -0.4775 35118TIP3 OH215416 1.526 2.463 20.476 0.0452 0.1207 0.2405 35118TIP3 H115417 1.567 2.510 20.404 -0.3076 1.2469 0.7512 35118TIP3 H215418 1.479 2.390 20.435 -1.2156 1.4879 -0.8061 35119TIP3 OH215419 5.118 8.983 20.605 -0.2860 0.2250 -0.0460 35119TIP3 H115420 5.084 8.925 20.673 -0.8759 0.3180 -0.2560 35119TIP3 H215421 5.166 8.924 20.546 -0.8030 -0.0448 -0.2095 35120TIP3 OH215422 5.660 6.894 22.305 -0.4677 -0.6892 0.2113 35120TIP3 H115423 5.680 6.829 22.373 2.6227 1.1234 1.2693 35120TIP3 H215424 5.734 6.888 22.244 1.9854 3.8302 2.1619 35121TIP3 OH215425 6.019 11.010 21.137 -0.2191 -0.1576 -0.0133 35121TIP3 H115426 5.990 11.062 21.062 -0.7987 -1.4061 -0.6857 35121TIP3 H215427 6.031 10.922 21.102 -2.3048 -1.2273 1.6993 35122TIP3 OH215428 0.107 0.564 0.745 -0.0359 -0.5803 0.3140 35122TIP3 H115429 0.165 0.497 0.782 -0.3202 -1.0374 -0.0629 35122TIP3 H215430 0.021 0.544 0.783 -0.0624 -0.2366 0.4418 35123TIP3 OH215431 8.172 2.015 20.710 0.3770 -0.3879 -0.3703 35123TIP3 H115432 8.121 1.955 20.765 1.0394 0.3208 1.0841 35123TIP3 H215433 8.261 2.010 20.746 0.7243 0.4529 -1.0933 35124TIP3 OH215434 10.937 9.015 20.813 0.0165 0.0892 -0.1715 35124TIP3 H115435 11.006 9.072 20.847 0.5335 -1.2983 1.2215 35124TIP3 H215436 10.929 9.039 20.721 2.7488 -0.0574 -0.5141 35125TIP3 OH215437 9.993 9.416 19.970 -0.2588 0.2695 0.5327 35125TIP3 H115438 10.036 9.498 19.991 0.7914 0.1814 -1.1016 35125TIP3 H215439 9.908 9.442 19.934 0.2862 0.7034 -0.4974 35126TIP3 OH215440 3.218 8.046 21.079 0.1127 -0.2205 0.1123 35126TIP3 H115441 3.186 8.079 21.163 0.7535 0.4881 0.0902 35126TIP3 H215442 3.237 8.125 21.028 -3.2250 -0.5517 -1.9110 35127TIP3 OH215443 9.069 1.461 21.094 -0.2587 -0.3490 0.7898 35127TIP3 H115444 9.055 1.539 21.041 -0.0736 -1.0364 -0.3118 35127TIP3 H215445 9.164 1.459 21.109 -0.3032 -0.1884 1.1100 35128TIP3 OH215446 4.839 2.286 0.617 0.4984 -0.7731 0.9128 35128TIP3 H115447 4.775 2.216 0.601 1.1946 -1.4348 0.9483 35128TIP3 H215448 4.840 2.337 0.536 -0.2059 -0.6448 0.9800 35129TIP3 OH215449 10.692 1.244 18.676 -0.0156 0.2513 0.2297 35129TIP3 H115450 10.688 1.171 18.738 0.3293 -0.2478 -0.3308 35129TIP3 H215451 10.630 1.220 18.607 -0.5416 0.8965 0.4622 35130TIP3 OH215452 2.512 1.579 0.414 -0.0685 -0.3635 -1.1715 35130TIP3 H115453 2.425 1.541 0.431 0.6668 -3.0744 -2.7512 35130TIP3 H215454 2.518 1.581 0.318 1.4863 0.1112 -1.0825 35131TIP3 OH215455 10.010 5.922 18.929 -0.0905 -0.5404 0.3777 35131TIP3 H115456 9.926 5.963 18.949 -0.8266 -1.6260 -0.3606 35131TIP3 H215457 9.988 5.855 18.865 1.5858 0.2266 -1.0643 35132TIP3 OH215458 6.133 6.656 3.677 -0.5184 -0.1711 -0.1445 35132TIP3 H115459 6.110 6.722 3.743 0.3230 1.3001 -1.2469 35132TIP3 H215460 6.083 6.682 3.599 -0.4036 -1.0350 -0.5197 35133TIP3 OH215461 7.772 9.522 0.213 0.3339 0.4185 0.7817 35133TIP3 H115462 7.755 9.525 0.307 -0.1384 1.3826 0.6759 35133TIP3 H215463 7.736 9.604 0.180 1.5184 0.6110 -0.0713 35134TIP3 OH215464 11.027 5.962 22.384 -0.0290 0.2480 0.3113 35134TIP3 H115465 11.117 5.988 22.406 -0.3105 3.1671 -1.4166 35134TIP3 H215466 11.005 6.017 22.308 -2.7836 -1.4514 -0.2405 35135TIP3 OH215467 1.375 1.024 19.648 0.7849 -0.1277 -0.1183 35135TIP3 H115468 1.363 1.072 19.566 2.3558 0.9496 0.2439 35135TIP3 H215469 1.295 0.971 19.656 0.3943 0.0740 -2.0935 35136TIP3 OH215470 3.625 11.218 21.366 0.2767 -0.1548 -0.1342 35136TIP3 H115471 3.700 11.247 21.419 -0.0377 0.8471 -0.2024 35136TIP3 H215472 3.661 11.206 21.278 0.2767 0.8037 -0.2785 35137TIP3 OH215473 11.123 4.782 20.025 -0.2990 -0.1500 0.3443 35137TIP3 H115474 11.195 4.817 19.973 -1.2217 0.2475 -0.6990 35137TIP3 H215475 11.044 4.819 19.986 -1.1478 -1.3325 0.8628 35138TIP3 OH215476 6.381 6.931 21.599 0.3115 -0.1420 0.0344 35138TIP3 H115477 6.438 6.986 21.653 -0.3989 0.2254 0.4257 35138TIP3 H215478 6.316 6.896 21.661 1.5741 -2.5913 0.0789 35139TIP3 OH215479 6.957 0.933 18.745 0.0452 -0.6945 -0.0987 35139TIP3 H115480 7.042 0.973 18.765 -0.1449 -1.4863 2.8822 35139TIP3 H215481 6.977 0.842 18.727 -0.0855 -0.7155 -0.1348 35140TIP3 OH215482 4.229 2.383 3.839 -0.6724 0.0227 -0.3246 35140TIP3 H115483 4.273 2.313 3.792 -0.5248 0.0480 -0.2250 35140TIP3 H215484 4.168 2.338 3.898 -0.9592 -0.0039 -0.6419 35141TIP3 OH215485 0.881 1.958 3.417 0.2192 0.6894 0.4779 35141TIP3 H115486 0.953 1.907 3.379 1.2630 1.2337 1.6446 35141TIP3 H215487 0.857 1.909 3.496 -0.3195 0.8148 0.3967 35142TIP3 OH215488 2.701 1.159 19.678 0.1495 -0.3523 -0.2396 35142TIP3 H115489 2.713 1.254 19.676 2.3187 -0.5803 -1.6297 35142TIP3 H215490 2.628 1.142 19.619 0.5198 0.3814 -0.9205 35143TIP3 OH215491 5.735 1.722 3.847 0.7874 -0.0033 -0.5664 35143TIP3 H115492 5.647 1.742 3.816 1.1538 0.5089 -1.3039 35143TIP3 H215493 5.728 1.635 3.885 -0.2528 0.4131 0.2574 35144TIP3 OH215494 9.828 10.741 2.782 0.2095 0.2029 0.1027 35144TIP3 H115495 9.763 10.730 2.712 -1.4458 -0.7565 1.7037 35144TIP3 H215496 9.842 10.653 2.816 -0.0934 0.8022 1.8731 35145TIP3 OH215497 11.054 9.683 20.479 -0.1969 0.2499 -0.5795 35145TIP3 H115498 10.968 9.642 20.477 0.4621 -1.1928 -1.1203 35145TIP3 H215499 11.049 9.748 20.550 -1.7101 0.2022 -0.6230 35146TIP3 OH215500 0.120 11.366 1.647 -0.0792 -0.3285 -0.7578 35146TIP3 H115501 0.213 11.382 1.634 0.2534 -1.7383 -0.3057 35146TIP3 H215502 0.106 11.371 1.741 0.0301 -2.3365 -0.5868 35147TIP3 OH215503 1.587 1.390 2.871 0.1622 -0.1774 0.0740 35147TIP3 H115504 1.533 1.432 2.938 -0.6280 0.6887 -1.0472 35147TIP3 H215505 1.659 1.451 2.856 -0.1762 0.0850 -0.5135 35148TIP3 OH215506 3.525 2.565 19.312 0.4317 0.5414 0.2915 35148TIP3 H115507 3.543 2.588 19.221 0.2192 0.4511 0.2244 35148TIP3 H215508 3.574 2.629 19.364 0.8344 0.3799 0.1164 35149TIP3 OH215509 5.781 1.888 19.279 0.1627 0.1040 0.1713 35149TIP3 H115510 5.808 1.891 19.187 0.5167 0.4768 0.2844 35149TIP3 H215511 5.757 1.797 19.293 1.7708 -0.3551 0.1711 35150TIP3 OH215512 1.121 5.417 21.427 0.6062 -0.0433 0.5435 35150TIP3 H115513 1.204 5.390 21.467 -0.0212 -3.7572 -0.3204 35150TIP3 H215514 1.143 5.495 21.375 3.4314 -0.6595 0.6954 35151TIP3 OH215515 8.401 7.919 3.733 -0.3548 -0.3298 -0.0964 35151TIP3 H115516 8.476 7.869 3.701 -0.3778 -0.0164 -0.6598 35151TIP3 H215517 8.356 7.949 3.653 -0.5828 0.2166 0.2285 35152TIP3 OH215518 4.628 4.534 2.063 -0.8701 -0.3155 0.1715 35152TIP3 H115519 4.562 4.570 2.122 -1.7867 -2.4706 0.5983 35152TIP3 H215520 4.632 4.595 1.990 -0.5016 1.8467 1.9237 35153TIP3 OH215521 2.700 1.816 20.754 -0.0527 0.5561 0.0037 35153TIP3 H115522 2.780 1.824 20.804 -0.9435 -2.5939 2.2510 35153TIP3 H215523 2.718 1.746 20.690 -0.2306 1.6628 -1.3016 35154TIP3 OH215524 0.131 1.248 0.780 0.5481 0.4864 0.3199 35154TIP3 H115525 0.060 1.307 0.753 0.5928 0.4910 0.2129 35154TIP3 H215526 0.137 1.183 0.709 0.1646 0.0608 0.6700 35155TIP3 OH215527 7.768 4.189 19.366 -0.5752 0.2710 -1.1795 35155TIP3 H115528 7.763 4.250 19.293 -0.2279 0.3854 -1.1083 35155TIP3 H215529 7.710 4.228 19.433 -1.8663 -0.4546 -1.8322 35156TIP3 OH215530 3.764 10.398 1.091 -0.2667 -0.0948 0.7670 35156TIP3 H115531 3.776 10.467 1.156 1.0576 0.1797 0.2508 35156TIP3 H215532 3.810 10.323 1.129 1.9588 0.5317 -0.5547 35157TIP3 OH215533 10.120 8.380 3.027 0.3668 0.4861 -0.6962 35157TIP3 H115534 10.210 8.356 3.006 -0.1590 -1.8206 -0.5556 35157TIP3 H215535 10.125 8.413 3.117 0.8051 -1.8261 0.2098 35158TIP3 OH215536 7.416 3.713 20.062 0.2608 -0.5488 0.5804 35158TIP3 H115537 7.479 3.760 20.007 -1.0400 -0.2529 -0.7363 35158TIP3 H215538 7.356 3.672 19.999 -0.8820 -0.7698 1.7753 35159TIP3 OH215539 0.836 4.818 19.383 -0.1486 -0.3053 -0.0078 35159TIP3 H115540 0.859 4.909 19.363 0.6889 -0.6882 -0.8411 35159TIP3 H215541 0.829 4.816 19.479 0.1880 0.5510 0.0486 35160TIP3 OH215542 10.659 6.292 21.076 0.3702 -0.0694 -0.3013 35160TIP3 H115543 10.705 6.260 20.999 2.4804 -0.5039 1.0611 35160TIP3 H215544 10.714 6.266 21.150 -0.0731 2.8183 1.2104 35161TIP3 OH215545 9.465 0.959 20.268 0.0623 0.4007 -0.2696 35161TIP3 H115546 9.524 0.995 20.201 -1.1533 0.9692 -1.0869 35161TIP3 H215547 9.388 1.015 20.264 0.8058 1.9430 3.2665 35162TIP3 OH215548 9.776 5.950 22.355 -0.5475 -0.1541 -0.3651 35162TIP3 H115549 9.814 6.004 22.425 -0.2802 -0.0344 -0.5977 35162TIP3 H215550 9.703 6.001 22.321 1.6678 1.6612 -2.8373 35163TIP3 OH215551 1.041 2.331 2.939 -0.7414 -0.0451 0.0249 35163TIP3 H115552 1.003 2.244 2.948 -0.6161 -0.4087 -2.2306 35163TIP3 H215553 0.976 2.390 2.978 -1.4211 -1.0453 0.4389 35164TIP3 OH215554 9.897 1.500 2.618 0.6045 -0.2606 0.2763 35164TIP3 H115555 9.940 1.478 2.535 0.6730 0.5265 0.0974 35164TIP3 H215556 9.947 1.574 2.652 1.8055 -1.7739 2.0053 35165TIP3 OH215557 3.114 9.824 19.295 0.7106 -0.0906 -0.0983 35165TIP3 H115558 3.203 9.849 19.270 0.0604 0.2395 -2.2776 35165TIP3 H215559 3.125 9.778 19.378 2.9918 -0.6475 -0.6339 35166TIP3 OH215560 7.585 1.042 20.250 -0.3680 0.5126 0.3697 35166TIP3 H115561 7.549 0.995 20.174 0.9079 0.8216 -0.4523 35166TIP3 H215562 7.634 0.976 20.298 1.7570 1.0146 -0.9991 35167TIP3 OH215563 3.155 3.700 20.051 0.3217 -0.0502 -0.0119 35167TIP3 H115564 3.176 3.792 20.063 1.0726 -0.2966 0.6727 35167TIP3 H215565 3.081 3.684 20.110 -0.2407 0.2667 -0.6314 35168TIP3 OH215566 7.397 3.300 0.744 -0.3987 -0.0392 -0.3865 35168TIP3 H115567 7.382 3.309 0.838 -0.9839 -2.4950 -0.1829 35168TIP3 H215568 7.329 3.353 0.703 -0.1984 0.9749 0.5668 35169TIP3 OH215569 3.461 11.235 18.843 -0.0949 0.1974 0.1153 35169TIP3 H115570 3.393 11.169 18.834 0.1923 -0.3597 1.7238 35169TIP3 H215571 3.474 11.268 18.754 -0.7441 -1.3843 -0.6045 35170TIP3 OH215572 2.572 1.675 21.726 -0.3568 -0.6600 -0.1705 35170TIP3 H115573 2.595 1.663 21.818 0.5220 0.1833 -0.2652 35170TIP3 H215574 2.582 1.769 21.710 -2.0800 -0.5380 -0.7286 35171TIP3 OH215575 3.480 11.205 20.764 0.0563 0.3583 -0.4648 35171TIP3 H115576 3.471 11.199 20.859 -1.0204 -0.9489 -0.6184 35171TIP3 H215577 3.540 11.134 20.741 -0.8408 -0.2799 -0.8869 35172TIP3 OH215578 10.979 2.573 3.035 -0.4477 0.3025 -0.2718 35172TIP3 H115579 10.909 2.618 2.988 -0.5320 0.7854 0.3105 35172TIP3 H215580 10.937 2.536 3.112 0.0261 1.0198 0.3399 35173TIP3 OH215581 7.500 10.984 19.114 -0.5400 -0.3550 -0.2993 35173TIP3 H115582 7.535 10.927 19.045 2.2420 1.1150 -0.2586 35173TIP3 H215583 7.414 11.011 19.082 1.2047 1.5011 -4.0637 35174TIP3 OH215584 1.288 10.796 18.565 0.0398 0.0501 0.0188 35174TIP3 H115585 1.207 10.819 18.518 1.1181 1.3531 -1.3201 35174TIP3 H215586 1.288 10.853 18.642 0.5985 1.5252 -1.0226 35175TIP3 OH215587 11.142 11.555 2.344 -0.0936 0.0407 0.2273 35175TIP3 H115588 11.090 11.620 2.297 -1.3284 0.3691 1.9220 35175TIP3 H215589 11.098 11.472 2.325 -1.2136 0.2971 1.5205 35176TIP3 OH215590 0.028 3.311 2.847 -0.3624 0.2317 0.1423 35176TIP3 H115591 0.060 3.400 2.859 -1.3663 0.6349 -0.0909 35176TIP3 H215592 0.106 3.261 2.822 0.1253 1.1227 -0.1798 35177TIP3 OH215593 0.831 9.255 2.026 -0.0017 -0.1310 -0.1389 35177TIP3 H115594 0.765 9.191 2.000 -0.7229 -0.1191 1.5484 35177TIP3 H215595 0.805 9.336 1.982 -0.3929 -0.4298 -0.4671 35178TIP3 OH215596 1.993 0.572 18.425 -0.2183 -0.7076 -0.0249 35178TIP3 H115597 2.043 0.653 18.439 0.2163 -0.9452 -0.1871 35178TIP3 H215598 1.905 0.602 18.404 0.3779 -0.2155 -2.0136 35179TIP3 OH215599 6.156 2.076 22.216 -0.0156 0.2487 0.0023 35179TIP3 H115600 6.091 2.144 22.199 -1.0253 -0.6638 0.1332 35179TIP3 H215601 6.172 2.036 22.131 -0.1363 0.0202 0.0869 35180TIP3 OH215602 6.824 10.962 20.464 0.0737 0.3307 -0.5056 35180TIP3 H115603 6.801 10.950 20.373 -0.8468 0.5922 -0.3150 35180TIP3 H215604 6.741 10.978 20.509 0.5069 0.2026 0.3793 35181TIP3 OH215605 10.469 9.600 22.115 0.0339 -0.0789 -0.2052 35181TIP3 H115606 10.467 9.534 22.045 -1.4256 -2.8307 2.1765 35181TIP3 H215607 10.386 9.647 22.106 -0.9785 -1.6187 0.5947 35182TIP3 OH215608 3.797 4.959 19.922 -0.1133 0.4174 0.0905 35182TIP3 H115609 3.717 4.907 19.926 0.1710 0.0007 3.4351 35182TIP3 H215610 3.866 4.895 19.901 -0.1767 0.0029 1.0971 35183TIP3 OH215611 6.897 7.040 22.048 0.4573 0.1498 0.1673 35183TIP3 H115612 6.945 7.021 22.129 2.4532 0.7003 -0.8291 35183TIP3 H215613 6.964 7.041 21.980 -1.3548 -1.6233 -1.7620 35184TIP3 OH215614 6.641 7.402 4.103 0.0162 -0.1176 0.3570 35184TIP3 H115615 6.620 7.350 4.180 1.1964 -0.8233 0.2317 35184TIP3 H215616 6.736 7.392 4.092 -0.0645 0.2922 -0.9495 35185TIP3 OH215617 5.113 1.352 1.249 0.0323 0.3550 -0.2254 35185TIP3 H115618 5.106 1.281 1.313 0.1905 1.9087 1.6233 35185TIP3 H215619 5.204 1.350 1.221 0.1342 0.0629 0.1134 35186TIP3 OH215620 3.164 9.537 18.912 -0.1793 -0.1299 -0.1913 35186TIP3 H115621 3.134 9.524 19.002 -0.6171 0.6554 -0.2128 35186TIP3 H215622 3.131 9.460 18.865 0.1784 -0.6206 0.3438 35187TIP3 OH215623 9.644 6.975 2.459 0.2372 -0.1714 -0.8577 35187TIP3 H115624 9.626 6.948 2.369 0.1760 -0.0453 -0.8836 35187TIP3 H215625 9.683 7.062 2.451 -1.3748 0.6036 -0.6814 35188TIP3 OH215626 2.422 10.501 22.400 -0.2069 0.1905 0.1123 35188TIP3 H115627 2.514 10.475 22.401 -0.4067 -0.5895 -1.0400 35188TIP3 H215628 2.397 10.500 22.308 -0.9749 1.8669 0.2629 35189TIP3 OH215629 5.290 7.646 0.029 -0.2611 0.7382 -0.2947 35189TIP3 H115630 5.217 7.623 0.086 0.4550 -0.7743 0.0782 35189TIP3 H215631 5.336 7.563 0.014 0.2206 1.2934 -2.1801 35190TIP3 OH215632 3.818 3.551 21.431 0.2474 0.0583 0.4988 35190TIP3 H115633 3.788 3.507 21.351 1.0085 -2.4177 1.4722 35190TIP3 H215634 3.743 3.544 21.491 0.6012 -0.5688 0.8807 35191TIP3 OH215635 0.639 11.500 22.429 -0.2630 -0.2952 -0.3945 35191TIP3 H115636 0.666 11.559 22.499 0.2504 0.2767 -1.0544 35191TIP3 H215637 0.671 11.414 22.457 2.2887 0.3249 -1.0781 35192TIP3 OH215638 6.689 10.259 21.560 -0.0589 -0.2468 0.7216 35192TIP3 H115639 6.636 10.282 21.483 -1.7276 -0.1997 1.8410 35192TIP3 H215640 6.691 10.338 21.613 0.4173 -0.5162 1.1163 35193TIP3 OH215641 9.778 6.094 0.321 0.3146 -0.3493 -0.3536 35193TIP3 H115642 9.728 6.041 0.384 -0.8489 0.5066 -0.5393 35193TIP3 H215643 9.754 6.184 0.341 0.8968 0.0079 -1.2319 35194TIP3 OH215644 10.270 4.927 3.057 0.3670 -0.2325 0.3117 35194TIP3 H115645 10.284 4.909 3.149 -1.3176 -0.2797 0.5928 35194TIP3 H215646 10.176 4.914 3.044 0.6224 -0.5387 -1.4820 35195TIP3 OH215647 2.700 6.743 1.779 -0.0513 0.6116 0.2304 35195TIP3 H115648 2.777 6.686 1.775 -1.0091 -0.6884 -0.2399 35195TIP3 H215649 2.648 6.720 1.702 -0.6642 1.8546 0.2431 35196TIP3 OH215650 4.912 6.630 20.253 0.1787 -0.5766 -0.2839 35196TIP3 H115651 4.890 6.597 20.166 0.9406 0.2061 -0.7829 35196TIP3 H215652 4.834 6.677 20.282 0.0580 -0.5168 -0.7058 35197TIP3 OH215653 6.584 8.116 1.139 -0.2719 -0.3865 0.5083 35197TIP3 H115654 6.552 8.062 1.067 -0.2793 0.6341 -0.2604 35197TIP3 H215655 6.647 8.176 1.100 2.1696 -1.9012 1.8821 35198TIP3 OH215656 9.394 1.814 0.870 0.2415 -0.7139 -0.1827 35198TIP3 H115657 9.298 1.809 0.874 0.1010 1.6918 1.1272 35198TIP3 H215658 9.421 1.727 0.840 -2.3453 -1.3950 -0.7874 35199TIP3 OH215659 11.238 7.245 20.078 -0.5044 -0.0337 0.1890 35199TIP3 H115660 11.156 7.292 20.092 0.2693 1.0742 1.1346 35199TIP3 H215661 11.302 7.290 20.134 0.8089 -0.7230 -0.7126 35200TIP3 OH215662 10.300 10.659 0.616 0.2170 -0.1082 -0.3111 35200TIP3 H115663 10.371 10.614 0.571 0.0375 0.0108 -0.7216 35200TIP3 H215664 10.221 10.633 0.567 -0.0927 -0.6952 0.4783 35201TIP3 OH215665 6.348 4.054 19.561 0.0634 0.0010 -0.1556 35201TIP3 H115666 6.346 4.149 19.554 -1.4043 0.0058 -0.0348 35201TIP3 H215667 6.417 4.036 19.625 2.1458 0.8120 -2.0234 35202TIP3 OH215668 4.138 6.613 3.716 0.0409 0.4182 -0.0459 35202TIP3 H115669 4.219 6.564 3.704 0.6753 1.4617 -0.0854 35202TIP3 H215670 4.118 6.648 3.629 0.2564 1.2291 0.2187 35203TIP3 OH215671 4.467 0.478 20.464 0.1460 0.0079 -0.2477 35203TIP3 H115672 4.452 0.494 20.371 1.2867 0.8770 -0.3026 35203TIP3 H215673 4.424 0.552 20.508 -0.3079 -0.3503 -0.0833 35204TIP3 OH215674 7.393 8.421 22.097 -0.0286 0.4645 0.2650 35204TIP3 H115675 7.355 8.385 22.017 0.5290 2.0845 -0.7971 35204TIP3 H215676 7.359 8.511 22.100 -2.4947 -0.4009 3.5318 35205TIP3 OH215677 11.222 2.239 19.234 -0.7895 -0.3063 -0.0764 35205TIP3 H115678 11.172 2.206 19.309 -0.7439 -1.2267 -0.4427 35205TIP3 H215679 11.307 2.196 19.241 -0.5425 0.1430 -0.2706 35206TIP3 OH215680 4.568 0.680 0.548 -0.2381 -0.1402 0.2998 35206TIP3 H115681 4.555 0.775 0.545 -1.1084 -0.2748 -0.4286 35206TIP3 H215682 4.592 0.656 0.459 -3.4696 -1.0511 -0.4542 35207TIP3 OH215683 9.870 9.471 20.640 0.2982 0.4949 -0.0245 35207TIP3 H115684 9.937 9.536 20.619 -0.2843 0.7982 -1.0551 35207TIP3 H215685 9.901 9.391 20.597 -0.4570 0.8896 -1.3784 35208TIP3 OH215686 1.308 7.269 19.138 -0.0132 -0.4937 -0.2013 35208TIP3 H115687 1.352 7.354 19.136 0.0448 -0.5293 -2.6343 35208TIP3 H215688 1.220 7.286 19.105 0.5654 -1.6185 -2.5127 35209TIP3 OH215689 8.642 10.550 20.297 -0.0207 0.0250 0.3222 35209TIP3 H115690 8.650 10.505 20.381 -1.5279 0.3325 0.6578 35209TIP3 H215691 8.600 10.486 20.239 -1.4972 0.7050 0.5966 35210TIP3 OH215692 8.920 7.053 3.353 -0.4641 -0.7418 0.0101 35210TIP3 H115693 8.990 6.988 3.345 0.0992 -0.0406 -0.9598 35210TIP3 H215694 8.853 7.024 3.291 -0.7734 -1.0715 0.4893 35211TIP3 OH215695 2.857 11.403 2.540 -0.0155 -0.2641 -0.2172 35211TIP3 H115696 2.911 11.452 2.478 -0.8518 0.1742 -0.6232 35211TIP3 H215697 2.919 11.347 2.587 0.6318 -0.7284 -1.5489 35212TIP3 OH215698 2.743 9.828 19.589 1.4427 -0.6797 -0.0034 35212TIP3 H115699 2.693 9.801 19.512 0.2641 -0.9921 0.8305 35212TIP3 H215700 2.784 9.747 19.621 2.1107 -0.5107 -0.4124 35213TIP3 OH215701 8.682 11.028 1.928 -0.3791 -0.4254 0.2625 35213TIP3 H115702 8.767 10.995 1.899 1.2367 1.0321 2.9231 35213TIP3 H215703 8.681 11.012 2.022 -1.8452 2.0917 0.7517 35214TIP3 OH215704 5.461 9.783 21.241 0.0708 -0.3463 -0.2137 35214TIP3 H115705 5.427 9.733 21.315 0.8489 0.5126 0.7576 35214TIP3 H215706 5.556 9.773 21.246 0.3579 2.0743 0.7089 35215TIP3 OH215707 11.082 0.913 2.181 -0.0136 -0.8041 0.1494 35215TIP3 H115708 11.007 0.936 2.127 0.6788 -0.6888 -0.7937 35215TIP3 H215709 11.140 0.863 2.123 1.4255 0.5576 0.3366 35216TIP3 OH215710 2.218 -0.002 19.281 -0.0940 0.3704 0.2631 35216TIP3 H115711 2.133 0.038 19.301 -1.7110 -1.7030 -1.9060 35216TIP3 H215712 2.252 0.049 19.208 -0.1428 0.3554 0.2311 35217TIP3 OH215713 1.727 0.717 18.388 0.4361 -0.7550 0.1499 35217TIP3 H115714 1.779 0.777 18.442 1.5493 -1.1238 -0.4938 35217TIP3 H215715 1.708 0.643 18.446 2.3819 -1.5614 -0.1761 35218TIP3 OH215716 0.646 9.354 18.388 -0.0431 -0.5674 -0.5051 35218TIP3 H115717 0.719 9.391 18.438 -0.9354 -1.1884 1.3670 35218TIP3 H215718 0.589 9.428 18.371 0.6233 -0.2183 -1.2781 35219TIP3 OH215719 2.295 1.496 19.637 0.1624 -0.2721 -0.7668 35219TIP3 H115720 2.301 1.401 19.622 0.0583 -0.1482 -1.6133 35219TIP3 H215721 2.376 1.518 19.684 -0.5023 -1.0237 0.8334 35220TIP3 OH215722 1.343 8.057 1.127 -0.1477 -0.2003 -0.1245 35220TIP3 H115723 1.413 8.121 1.134 -1.2146 1.0253 -0.3467 35220TIP3 H215724 1.376 7.980 1.174 1.0816 0.5732 0.3177 35221TIP3 OH215725 8.424 0.301 21.891 -0.2479 0.4867 -0.4625 35221TIP3 H115726 8.464 0.299 21.804 0.6452 0.4013 -0.0653 35221TIP3 H215727 8.461 0.224 21.936 0.5275 1.3992 0.5049 35222TIP3 OH215728 1.297 3.544 20.332 0.0610 -0.2875 0.5486 35222TIP3 H115729 1.320 3.454 20.355 1.9769 0.0836 0.2963 35222TIP3 H215730 1.202 3.547 20.338 -0.1684 -2.6886 -0.8064 35223TIP3 OH215731 8.546 3.864 22.240 0.1204 -0.1821 0.4183 35223TIP3 H115732 8.587 3.946 22.213 0.6044 -0.7657 -0.6862 35223TIP3 H215733 8.462 3.891 22.278 0.1339 0.7996 -0.1989 35224TIP3 OH215734 3.000 3.323 0.390 -0.0361 -0.1699 -0.4585 35224TIP3 H115735 2.972 3.413 0.373 1.2261 0.7978 2.0831 35224TIP3 H215736 3.026 3.290 0.304 -1.5129 1.4932 -1.6283 35225TIP3 OH215737 3.889 5.822 2.493 -0.6379 -0.4078 0.0015 35225TIP3 H115738 3.805 5.862 2.472 -0.8441 0.5124 2.1946 35225TIP3 H215739 3.871 5.728 2.499 -1.0315 -0.4404 -1.4957 35226TIP3 OH215740 9.250 9.255 0.907 0.1627 -0.3313 -0.0931 35226TIP3 H115741 9.225 9.320 0.842 -0.0825 0.0150 0.3380 35226TIP3 H215742 9.330 9.289 0.946 -0.2976 0.0293 0.5590 35227TIP3 OH215743 9.902 4.088 3.129 -0.2261 -0.1550 0.3702 35227TIP3 H115744 9.955 4.028 3.077 -0.5122 -0.8251 0.8398 35227TIP3 H215745 9.964 4.125 3.193 0.1128 0.6310 -0.4002 35228TIP3 OH215746 1.068 6.055 22.188 -0.2394 -0.3674 0.2145 35228TIP3 H115747 1.152 6.071 22.145 -0.0160 -1.5537 0.1624 35228TIP3 H215748 1.054 6.132 22.244 1.2472 -0.4722 0.7878 35229TIP3 OH215749 0.349 8.930 20.026 0.2775 -0.4873 0.3102 35229TIP3 H115750 0.274 8.976 20.063 0.6031 -0.5870 1.1040 35229TIP3 H215751 0.413 9.000 20.007 -0.5720 -0.2038 -1.8125 35230TIP3 OH215752 10.531 4.904 19.315 -0.1873 -0.4181 -0.0789 35230TIP3 H115753 10.557 4.937 19.401 0.6308 -1.5436 0.1272 35230TIP3 H215754 10.567 4.968 19.254 -2.0506 1.2054 0.4388 35231TIP3 OH215755 10.549 11.594 21.700 0.0331 0.0378 -0.0963 35231TIP3 H115756 10.502 11.511 21.714 -3.7945 1.9206 -0.5044 35231TIP3 H215757 10.577 11.590 21.609 -1.9880 -0.0290 -0.7582 35232TIP3 OH215758 8.345 2.772 21.677 -0.0962 -0.2293 -0.2248 35232TIP3 H115759 8.279 2.732 21.733 0.3188 -2.4265 -1.2158 35232TIP3 H215760 8.428 2.741 21.711 0.1705 -1.5941 -1.9514 35233TIP3 OH215761 7.584 1.289 22.339 -0.3441 -0.6916 -0.9633 35233TIP3 H115762 7.516 1.260 22.400 0.9567 -0.5714 0.6210 35233TIP3 H215763 7.567 1.382 22.325 -0.5288 -0.6744 -0.6094 35234TIP3 OH215764 1.080 9.569 20.057 0.1802 -0.3508 -0.1472 35234TIP3 H115765 1.125 9.560 19.973 0.3622 -2.0585 0.0794 35234TIP3 H215766 1.148 9.550 20.122 -0.2910 -0.4795 0.3139 35235TIP3 OH215767 4.512 2.716 1.996 0.2180 -0.5500 0.7021 35235TIP3 H115768 4.586 2.776 2.009 1.1707 -1.2013 -1.2447 35235TIP3 H215769 4.541 2.635 2.038 0.2892 -0.5785 0.5997 35236TIP3 OH215770 7.671 1.414 1.217 0.2358 0.0801 -0.1587 35236TIP3 H115771 7.707 1.335 1.177 0.5111 0.1638 -0.0780 35236TIP3 H215772 7.577 1.398 1.221 0.2136 0.0221 -0.7411 35237TIP3 OH215773 8.006 3.443 2.633 0.3981 0.4274 -0.3289 35237TIP3 H115774 8.094 3.420 2.663 -0.0518 -0.0577 0.6911 35237TIP3 H215775 7.954 3.446 2.713 -0.7958 -0.5766 -1.0291 35238TIP3 OH215776 2.801 8.298 21.028 0.1193 -0.5356 0.0877 35238TIP3 H115777 2.869 8.232 21.041 -1.2464 -1.9078 0.6853 35238TIP3 H215778 2.803 8.351 21.108 -1.3282 -2.3649 1.4276 35239TIP3 OH215779 5.838 3.352 0.939 -0.5011 -0.1783 0.2049 35239TIP3 H115780 5.744 3.367 0.930 -0.5023 -0.1936 0.1914 35239TIP3 H215781 5.876 3.439 0.942 -0.6451 -0.1371 1.5620 35240TIP3 OH215782 11.258 8.647 3.709 -0.2611 -0.2961 0.1634 35240TIP3 H115783 11.191 8.707 3.677 1.1117 1.7981 0.9760 35240TIP3 H215784 11.226 8.618 3.794 -0.0499 0.9366 0.6873 35241TIP3 OH215785 1.858 1.420 3.105 0.1829 0.1927 -0.2235 35241TIP3 H115786 1.775 1.462 3.128 1.7681 2.4135 1.9380 35241TIP3 H215787 1.864 1.346 3.166 -1.1424 -1.3783 -1.8913 35242TIP3 OH215788 10.669 8.759 2.628 -0.0562 -1.1079 0.2183 35242TIP3 H115789 10.584 8.787 2.662 0.4551 -0.4594 1.0078 35242TIP3 H215790 10.673 8.665 2.647 -0.6687 -1.1814 0.0020 35243TIP3 OH215791 2.582 4.281 0.059 0.4285 0.5088 -0.2737 35243TIP3 H115792 2.632 4.200 0.069 -0.5407 -0.2751 -1.4101 35243TIP3 H215793 2.491 4.252 0.053 0.1230 1.5967 -1.4311 35244TIP3 OH215794 2.878 4.210 1.338 -0.7652 -0.0191 -0.4579 35244TIP3 H115795 2.852 4.193 1.428 0.0971 -1.2836 -0.4081 35244TIP3 H215796 2.906 4.301 1.337 -2.4213 0.5367 0.1235 35245TIP3 OH215797 9.907 2.610 1.436 0.1901 -0.1840 0.3178 35245TIP3 H115798 9.871 2.528 1.400 2.8186 -0.1581 -2.7360 35245TIP3 H215799 9.852 2.679 1.397 0.2808 -0.3550 -0.1222 35246TIP3 OH215800 0.933 3.722 2.610 0.1144 0.1171 -0.3641 35246TIP3 H115801 0.986 3.664 2.665 -1.7117 0.7951 2.2851 35246TIP3 H215802 0.962 3.702 2.521 2.9519 -1.3429 0.7439 35247TIP3 OH215803 4.040 1.304 18.736 0.9812 -0.4374 -0.0695 35247TIP3 H115804 3.985 1.228 18.754 2.6167 -1.7567 -0.3781 35247TIP3 H215805 4.038 1.355 18.817 0.3343 -1.1174 0.3535 35248TIP3 OH215806 -0.030 9.649 0.422 0.4475 -0.1094 -0.1742 35248TIP3 H115807 0.029 9.704 0.473 0.7633 1.2915 -1.9475 35248TIP3 H215808 0.019 9.569 0.406 1.1968 0.3407 -0.1724 35249TIP3 OH215809 5.828 3.493 21.305 0.6837 0.1881 0.3431 35249TIP3 H115810 5.776 3.540 21.369 0.7030 1.5106 -0.5737 35249TIP3 H215811 5.778 3.414 21.285 -0.3265 0.7926 0.4494 35250TIP3 OH215812 0.514 0.899 2.723 0.4723 0.1058 -0.1680 35250TIP3 H115813 0.489 0.879 2.633 2.2002 1.7980 -1.0947 35250TIP3 H215814 0.580 0.833 2.744 -1.0300 -1.2694 0.4986 35251TIP3 OH215815 4.907 1.679 2.795 0.1501 0.1894 -0.0254 35251TIP3 H115816 4.891 1.744 2.727 0.3824 -1.2285 -1.4812 35251TIP3 H215817 4.823 1.669 2.840 -0.4540 -0.0573 -1.1918 35252TIP3 OH215818 10.501 4.632 3.089 -0.2158 0.0231 0.0971 35252TIP3 H115819 10.420 4.634 3.140 -0.5271 0.3986 -0.4081 35252TIP3 H215820 10.543 4.716 3.106 0.7527 -0.7036 1.4379 35253TIP3 OH215821 2.942 1.030 20.248 0.1065 -0.0158 0.6464 35253TIP3 H115822 3.015 1.053 20.190 0.3839 -1.0866 0.5576 35253TIP3 H215823 2.866 1.076 20.211 0.2660 -0.7278 -0.6098 35254TIP3 OH215824 4.075 5.073 22.388 -0.2196 0.3763 -0.2093 35254TIP3 H115825 4.016 5.099 22.318 -0.4261 2.0228 0.5433 35254TIP3 H215826 4.161 5.068 22.347 -0.3291 1.3779 -0.5860 35255TIP3 OH215827 8.432 4.550 22.364 0.3793 -0.0211 0.0884 35255TIP3 H115828 8.372 4.483 22.331 1.1028 -1.7677 2.0628 35255TIP3 H215829 8.518 4.508 22.364 1.3159 1.8074 -0.9515 35256TIP3 OH215830 4.267 5.378 2.709 -0.2177 0.1084 -0.3026 35256TIP3 H115831 4.318 5.460 2.710 -1.0292 0.6332 0.7658 35256TIP3 H215832 4.301 5.329 2.784 -0.9879 0.3030 0.1937 35257TIP3 OH215833 11.493 5.828 0.540 -0.4309 0.0977 -0.3268 35257TIP3 H115834 11.475 5.762 0.607 1.8237 0.2907 0.5630 35257TIP3 H215835 11.470 5.911 0.581 -1.5401 0.0343 -0.7861 35258TIP3 OH215836 9.250 4.969 2.115 -0.1630 0.9037 -0.0355 35258TIP3 H115837 9.155 4.961 2.114 -0.1984 1.1003 0.7504 35258TIP3 H215838 9.275 4.940 2.203 0.5798 0.0600 -0.5043 35259TIP3 OH215839 4.482 9.870 0.780 -0.4759 -0.1032 -0.0441 35259TIP3 H115840 4.421 9.918 0.724 -0.8597 1.6416 1.7287 35259TIP3 H215841 4.566 9.876 0.735 -0.8727 0.8238 -0.6959 35260TIP3 OH215842 8.797 9.967 2.755 0.0250 0.1264 -0.1929 35260TIP3 H115843 8.754 9.916 2.686 -0.9209 -0.9724 1.1644 35260TIP3 H215844 8.842 9.902 2.808 1.3983 1.0386 -0.1931 35261TIP3 OH215845 5.590 2.917 20.380 0.1037 -0.2342 -0.4541 35261TIP3 H115846 5.663 2.865 20.416 -0.1421 1.3750 2.7916 35261TIP3 H215847 5.518 2.855 20.373 0.8306 -1.1203 -0.3628 35262TIP3 OH215848 8.368 0.942 20.275 0.2544 -0.2471 0.2404 35262TIP3 H115849 8.279 0.950 20.239 0.5929 -0.1665 -0.6016 35262TIP3 H215850 8.376 0.849 20.296 -0.0778 -0.2299 0.4603 35263TIP3 OH215851 6.370 10.351 18.609 0.5669 -0.2364 -0.0033 35263TIP3 H115852 6.384 10.267 18.565 0.6059 -0.5447 0.5910 35263TIP3 H215853 6.307 10.331 18.678 -2.2050 0.8914 -2.0022 35264TIP3 OH215854 1.019 0.579 0.111 0.0258 -0.2992 0.3151 35264TIP3 H115855 1.059 0.579 0.198 0.5245 -0.1850 0.0911 35264TIP3 H215856 1.083 0.624 0.056 -1.0496 1.2478 0.2371 35265TIP3 OH215857 11.179 11.341 3.448 0.2752 0.6103 -0.5816 35265TIP3 H115858 11.197 11.254 3.412 -1.1831 -0.7473 1.7082 35265TIP3 H215859 11.193 11.331 3.543 -3.6653 1.7195 0.2759 35266TIP3 OH215860 9.259 3.615 18.600 -0.4681 -0.2260 0.2434 35266TIP3 H115861 9.307 3.533 18.615 -0.0992 0.2677 1.9806 35266TIP3 H215862 9.167 3.592 18.615 -0.4806 -0.5311 -0.2659 35267TIP3 OH215863 5.455 1.565 0.305 0.1663 -0.0828 0.1052 35267TIP3 H115864 5.513 1.490 0.317 0.0674 -0.0191 1.0628 35267TIP3 H215865 5.489 1.610 0.227 1.3848 -0.0528 0.6336 35268TIP3 OH215866 9.279 8.953 2.742 0.2358 0.8250 0.1671 35268TIP3 H115867 9.192 8.940 2.780 0.4016 0.9442 0.5933 35268TIP3 H215868 9.262 8.983 2.653 -0.1576 0.4285 0.1010 35269TIP3 OH215869 6.113 1.330 3.008 -0.6506 0.0305 0.1067 35269TIP3 H115870 6.038 1.354 2.954 -0.4802 1.4495 0.4547 35269TIP3 H215871 6.112 1.393 3.080 -0.1215 -1.0133 1.0608 35270TIP3 OH215872 10.195 0.120 2.058 0.0267 0.7706 0.4833 35270TIP3 H115873 10.197 0.128 2.153 0.1626 -2.7504 0.9200 35270TIP3 H215874 10.120 0.064 2.040 0.0880 1.2443 -1.4941 35271TIP3 OH215875 3.665 2.620 20.091 -0.4767 -0.2280 -0.2167 35271TIP3 H115876 3.656 2.541 20.037 -0.6179 -0.6359 0.3963 35271TIP3 H215877 3.698 2.588 20.175 -0.8818 0.3183 0.1576 35272TIP3 OH215878 9.140 4.999 3.450 0.1342 0.3072 0.2031 35272TIP3 H115879 9.179 5.067 3.396 0.1922 0.6387 0.6558 35272TIP3 H215880 9.048 5.023 3.456 0.1330 0.2851 0.2739 35273TIP3 OH215881 4.424 1.027 19.463 -0.4239 0.0263 -0.2224 35273TIP3 H115882 4.412 0.933 19.450 0.3136 -0.0240 -0.5980 35273TIP3 H215883 4.506 1.047 19.419 -0.8705 0.9659 -0.6514 35274TIP3 OH215884 0.329 5.290 0.801 0.6040 0.2290 -0.0367 35274TIP3 H115885 0.339 5.256 0.712 0.1721 0.1950 -0.0743 35274TIP3 H215886 0.399 5.248 0.850 1.5031 1.0618 -0.5901 35275TIP3 OH215887 10.427 8.486 0.415 -0.2892 0.6306 -0.5942 35275TIP3 H115888 10.375 8.426 0.361 2.2531 -1.4059 -1.0045 35275TIP3 H215889 10.453 8.556 0.355 -0.3676 0.2538 -1.0728 35276TIP3 OH215890 6.929 1.854 21.890 0.1849 -0.0725 0.1229 35276TIP3 H115891 6.935 1.871 21.797 -0.6802 -0.6645 -0.0552 35276TIP3 H215892 7.016 1.875 21.924 0.2362 1.0425 -0.6564 35277TIP3 OH215893 9.415 0.131 21.711 0.0919 -0.4675 0.1117 35277TIP3 H115894 9.444 0.209 21.662 -0.0396 -1.1307 -1.0531 35277TIP3 H215895 9.430 0.154 21.803 -0.8601 1.3123 -0.1409 35278TIP3 OH215896 3.773 8.120 3.939 0.4823 -0.1275 -0.3857 35278TIP3 H115897 3.755 8.155 3.852 -0.1582 -1.0000 -0.6072 35278TIP3 H215898 3.705 8.056 3.955 0.4773 0.1480 0.8472 35279TIP3 OH215899 2.478 3.232 0.313 -0.0697 -0.5939 -0.6318 35279TIP3 H115900 2.422 3.209 0.240 -0.3960 0.5112 -0.7577 35279TIP3 H215901 2.433 3.198 0.390 0.5131 -2.1822 -0.9667 35280TIP3 OH215902 9.617 1.943 19.154 -0.5174 1.4955 -0.3099 35280TIP3 H115903 9.532 1.935 19.111 -1.5495 0.5995 1.7204 35280TIP3 H215904 9.632 2.037 19.160 -0.9336 1.6506 -1.4892 35281TIP3 OH215905 5.481 8.021 20.073 -0.1419 -0.1437 -0.7694 35281TIP3 H115906 5.443 8.013 20.161 2.2595 -0.0618 0.3838 35281TIP3 H215907 5.491 8.115 20.060 -0.8475 -0.1432 -1.2984 35282TIP3 OH215908 2.781 9.543 2.122 0.3613 -0.3663 0.8378 35282TIP3 H115909 2.743 9.533 2.035 -0.4354 0.5878 1.0587 35282TIP3 H215910 2.759 9.462 2.167 -1.8116 0.2935 1.0774 35283TIP3 OH215911 5.518 6.178 18.810 -0.0021 0.0142 -0.3360 35283TIP3 H115912 5.561 6.241 18.867 0.1949 -0.5263 0.1164 35283TIP3 H215913 5.490 6.107 18.868 1.1715 -1.0645 -1.0436 35284TIP3 OH215914 5.258 9.732 21.434 -0.2032 -0.1848 0.2367 35284TIP3 H115915 5.275 9.650 21.481 1.6492 1.1783 2.1495 35284TIP3 H215916 5.178 9.715 21.385 0.6869 -3.4745 -0.3349 35285TIP3 OH215917 9.856 7.553 0.966 -0.3124 0.4235 -0.5914 35285TIP3 H115918 9.917 7.512 0.905 0.9435 1.1314 0.1577 35285TIP3 H215919 9.791 7.485 0.983 -1.1032 0.4211 -3.2109 35286TIP3 OH215920 5.195 8.277 20.512 0.4155 0.3125 -0.3926 35286TIP3 H115921 5.123 8.326 20.553 1.3034 2.0375 -0.7894 35286TIP3 H215922 5.200 8.196 20.563 -0.8735 0.7830 0.5553 35287TIP3 OH215923 11.069 2.271 20.973 -0.0391 -0.4357 -0.1682 35287TIP3 H115924 11.005 2.208 21.007 1.1287 -1.0764 0.9195 35287TIP3 H215925 11.021 2.319 20.905 -2.2166 0.2636 1.7251 35288TIP3 OH215926 6.424 11.514 3.273 -0.1848 0.3094 0.4920 35288TIP3 H115927 6.331 11.529 3.285 -0.2704 0.0976 0.1106 35288TIP3 H215928 6.447 11.567 3.196 -0.2017 -0.4181 -0.0264 35289TIP3 OH215929 2.387 6.524 2.440 -0.0820 0.2841 0.0504 35289TIP3 H115930 2.407 6.438 2.402 -3.6349 -0.3015 -0.8385 35289TIP3 H215931 2.413 6.587 2.373 -1.2009 -0.4108 -1.0807 35290TIP3 OH215932 4.605 3.954 19.372 -0.3964 -0.3736 -0.1332 35290TIP3 H115933 4.700 3.954 19.360 -0.3282 0.5340 0.3793 35290TIP3 H215934 4.580 3.862 19.361 0.4018 -0.4769 -1.2802 35291TIP3 OH215935 3.461 5.271 22.426 -0.3518 0.0822 -0.2557 35291TIP3 H115936 3.485 5.355 22.387 -0.4198 0.0806 -0.2986 35291TIP3 H215937 3.528 5.257 22.493 -0.8187 0.5769 0.3318 35292TIP3 OH215938 9.915 4.744 3.538 0.2418 -0.0268 0.0516 35292TIP3 H115939 9.968 4.707 3.608 1.0045 2.3683 0.8428 35292TIP3 H215940 9.873 4.820 3.578 0.4549 1.2391 -1.9930 35293TIP3 OH215941 8.950 1.293 19.929 -0.1957 -0.2535 0.1408 35293TIP3 H115942 8.890 1.294 20.004 -0.4487 -2.0946 -0.0045 35293TIP3 H215943 8.912 1.230 19.868 0.9276 -0.0771 -0.7724 35294TIP3 OH215944 3.967 10.180 22.200 -0.5658 0.4311 -0.0377 35294TIP3 H115945 4.001 10.160 22.113 -1.2930 -1.1060 -0.0050 35294TIP3 H215946 3.907 10.108 22.219 -0.1026 0.5171 1.9051 35295TIP3 OH215947 7.038 1.015 0.100 -0.1130 -0.1897 0.6320 35295TIP3 H115948 7.064 0.938 0.151 -0.4778 -1.4029 -0.9158 35295TIP3 H215949 7.052 0.989 0.008 0.5680 1.9129 0.0771 35296TIP3 OH215950 8.794 7.638 19.696 -0.3321 -0.1741 -0.1843 35296TIP3 H115951 8.879 7.640 19.739 -0.9370 1.8829 1.0182 35296TIP3 H215952 8.751 7.561 19.733 -0.2372 0.6613 1.7785 35297TIP3 OH215953 5.118 0.270 2.520 0.1650 0.2055 0.0878 35297TIP3 H115954 5.093 0.253 2.429 -0.6067 -0.9691 0.4967 35297TIP3 H215955 5.067 0.207 2.571 -0.3606 1.6883 1.4487 35298TIP3 OH215956 2.002 8.471 3.050 0.0145 -0.3234 0.4831 35298TIP3 H115957 2.095 8.489 3.063 0.4843 -0.7248 -1.8857 35298TIP3 H215958 1.980 8.408 3.119 1.6215 -0.6144 0.7757 35299TIP3 OH215959 1.175 4.640 20.120 -0.5556 0.0420 0.2849 35299TIP3 H115960 1.179 4.547 20.141 0.6410 0.2538 1.0865 35299TIP3 H215961 1.260 4.675 20.148 -0.3680 1.0845 -1.4193 35300TIP3 OH215962 6.495 6.405 20.993 0.1289 0.3973 -0.3837 35300TIP3 H115963 6.588 6.383 20.990 -0.3266 -1.5659 -1.2299 35300TIP3 H215964 6.474 6.435 20.905 -0.1811 0.1579 -0.3941 35301TIP3 OH215965 5.790 6.626 21.843 0.0570 -0.1336 0.0489 35301TIP3 H115966 5.790 6.575 21.762 0.3083 -1.1861 0.6837 35301TIP3 H215967 5.789 6.717 21.815 -2.8348 -0.4375 -1.1464 35302TIP3 OH215968 3.503 4.555 20.929 -0.0239 -0.1041 0.6474 35302TIP3 H115969 3.572 4.596 20.876 -0.5073 0.5395 0.5079 35302TIP3 H215970 3.526 4.462 20.929 -0.1712 -0.1718 -0.9433 35303TIP3 OH215971 4.761 8.674 19.442 -0.5212 0.5477 -0.0193 35303TIP3 H115972 4.772 8.755 19.393 0.3830 -0.4759 -1.6201 35303TIP3 H215973 4.848 8.654 19.475 -0.5316 -0.2419 -0.4451 35304TIP3 OH215974 10.830 2.157 1.944 0.0785 -0.1928 0.0049 35304TIP3 H115975 10.908 2.162 1.890 0.3265 -0.6259 0.3201 35304TIP3 H215976 10.863 2.148 2.034 -0.3325 -0.9158 0.0885 35305TIP3 OH215977 8.098 10.629 21.048 0.2628 0.1681 0.1814 35305TIP3 H115978 8.173 10.680 21.078 -1.2305 2.5965 0.0632 35305TIP3 H215979 8.050 10.689 20.991 -2.2113 -0.9811 0.9246 35306TIP3 OH215980 8.077 2.521 19.378 -0.1724 -0.2697 0.6659 35306TIP3 H115981 8.009 2.512 19.311 -0.7442 -0.7979 1.3157 35306TIP3 H215982 8.096 2.432 19.406 1.7171 -0.2656 -0.3977 35307TIP3 OH215983 0.026 3.367 2.190 -0.9857 0.8941 -0.1931 35307TIP3 H115984 0.112 3.372 2.148 -1.5121 -1.3549 -1.6773 35307TIP3 H215985 0.015 3.454 2.230 2.2302 1.0510 0.6760 35308TIP3 OH215986 6.743 1.308 1.380 0.1488 -0.2088 1.0531 35308TIP3 H115987 6.771 1.266 1.299 0.7810 0.8142 0.7171 35308TIP3 H215988 6.808 1.282 1.445 -0.1660 -0.7487 1.1625 35309TIP3 OH215989 9.238 0.429 0.173 -0.1147 -0.2020 0.0345 35309TIP3 H115990 9.153 0.434 0.217 -0.7513 -1.1293 -1.0422 35309TIP3 H215991 9.250 0.517 0.136 -0.7411 -0.1384 -0.0380 35310TIP3 OH215992 5.357 10.789 3.383 0.2688 0.1355 -0.0852 35310TIP3 H115993 5.326 10.861 3.328 0.3421 1.1370 1.1320 35310TIP3 H215994 5.276 10.743 3.409 0.3310 -1.2188 -2.1272 35311TIP3 OH215995 8.685 8.770 0.995 0.1547 0.0638 -0.6025 35311TIP3 H115996 8.748 8.700 1.012 -0.5152 -0.4333 -0.0967 35311TIP3 H215997 8.739 8.848 0.984 0.9069 -0.4832 -0.9710 35312TIP3 OH215998 7.664 11.313 21.530 0.3443 -0.0893 -0.3891 35312TIP3 H115999 7.696 11.390 21.576 -0.0162 1.0186 -1.9218 35312TIP3 H216000 7.586 11.343 21.483 -0.9970 -1.8917 0.5306 35313TIP3 OH216001 0.327 10.212 22.168 0.1694 -0.4967 0.2701 35313TIP3 H116002 0.403 10.156 22.180 1.4840 1.2908 0.6407 35313TIP3 H216003 0.341 10.256 22.084 0.0546 0.5282 0.7596 35314TIP3 OH216004 2.313 0.610 3.031 -0.0383 -0.0720 -0.4561 35314TIP3 H116005 2.248 0.543 3.052 -0.1575 0.2158 0.1355 35314TIP3 H216006 2.266 0.675 2.980 -0.6912 1.0046 1.4338 35315TIP3 OH216007 9.643 5.237 0.979 -0.1289 0.3395 -0.3051 35315TIP3 H116008 9.554 5.265 0.955 -0.4692 -0.3955 0.0748 35315TIP3 H216009 9.638 5.142 0.984 0.6923 0.2875 -0.2992 35316TIP3 OH216010 8.519 9.025 20.255 0.5705 0.8779 0.2237 35316TIP3 H116011 8.448 8.983 20.305 0.6442 0.9765 0.4110 35316TIP3 H216012 8.585 8.956 20.245 0.2503 0.6511 -0.3506 35317TIP3 OH216013 7.665 8.137 4.074 -0.1235 -0.3293 0.1826 35317TIP3 H116014 7.610 8.214 4.088 -0.0887 -0.3241 0.2849 35317TIP3 H216015 7.607 8.063 4.093 0.1783 -0.3039 1.2338 35318TIP3 OH216016 6.085 6.983 2.078 -0.4394 0.0171 -0.1105 35318TIP3 H116017 6.106 7.019 2.164 -2.7085 -0.3050 0.6454 35318TIP3 H216018 6.083 7.059 2.020 -0.5888 0.4663 0.4750 35319TIP3 OH216019 2.950 1.852 20.866 -0.1536 0.4197 0.1388 35319TIP3 H116020 2.990 1.768 20.890 -1.8958 0.3734 3.5294 35319TIP3 H216021 3.017 1.917 20.887 0.1764 0.0255 0.3340 35320TIP3 OH216022 6.460 3.803 0.743 -0.0786 -0.4920 0.3269 35320TIP3 H116023 6.487 3.734 0.682 -2.8588 -1.5621 0.1669 35320TIP3 H216024 6.495 3.883 0.705 -0.4371 -1.3075 -1.9257 35321TIP3 OH216025 0.058 7.757 2.151 -0.4956 0.5963 -1.0161 35321TIP3 H116026 0.123 7.762 2.081 0.4552 1.9315 -0.0884 35321TIP3 H216027 -0.010 7.819 2.125 0.9014 2.7733 0.1946 35322TIP3 OH216028 7.241 2.586 21.003 0.0384 -0.4751 -0.2301 35322TIP3 H116029 7.253 2.546 20.917 -0.5463 0.5450 -0.8069 35322TIP3 H216030 7.150 2.616 21.003 0.0049 -0.5347 0.7798 35323TIP3 OH216031 5.982 5.934 21.027 0.3630 -0.7074 -0.1114 35323TIP3 H116032 5.930 5.989 21.085 0.5995 -0.6058 0.0030 35323TIP3 H216033 6.038 5.995 20.979 -0.3875 -0.7068 -1.0262 35324TIP3 OH216034 7.460 4.543 20.397 0.5448 0.4126 0.4843 35324TIP3 H116035 7.483 4.631 20.429 -0.5100 0.5119 1.0198 35324TIP3 H216036 7.527 4.486 20.434 0.1205 0.7231 1.8188 35325TIP3 OH216037 7.393 9.934 21.415 0.2181 -0.2901 0.9627 35325TIP3 H116038 7.354 9.873 21.477 0.0317 -0.1755 0.9593 35325TIP3 H216039 7.465 9.885 21.375 -0.2720 -0.6810 0.5619 35326TIP3 OH216040 3.459 11.391 20.114 -0.5912 -0.0148 -0.1161 35326TIP3 H116041 3.514 11.413 20.189 -0.2128 0.3952 -0.5063 35326TIP3 H216042 3.482 11.456 20.048 0.5198 -1.5133 -1.2912 35327TIP3 OH216043 1.941 6.571 4.024 -0.9888 0.4335 0.2221 35327TIP3 H116044 1.965 6.479 4.016 -2.2926 -0.3380 3.4040 35327TIP3 H216045 2.008 6.619 3.975 1.3744 -2.0464 0.8490 35328TIP3 OH216046 5.536 2.030 20.583 -0.3146 -0.3943 -0.3164 35328TIP3 H116047 5.470 2.063 20.643 0.1748 -1.6354 0.9596 35328TIP3 H216048 5.496 2.037 20.496 -2.1788 -1.2508 0.4290 35329TIP3 OH216049 0.167 10.373 21.016 -0.5416 0.0843 0.2531 35329TIP3 H116050 0.149 10.454 21.063 -1.1265 -0.4427 0.9561 35329TIP3 H216051 0.113 10.307 21.060 -0.6880 -0.5295 -0.8068 35330TIP3 OH216052 0.565 5.731 2.557 -0.3102 0.5972 -0.4697 35330TIP3 H116053 0.561 5.668 2.630 0.5281 -0.4334 -1.2807 35330TIP3 H216054 0.499 5.797 2.579 0.2039 0.5452 1.4366 35331TIP3 OH216055 9.816 7.839 2.202 -0.5450 -0.0100 -0.4167 35331TIP3 H116056 9.768 7.905 2.152 -2.3495 -1.1127 -0.2038 35331TIP3 H216057 9.767 7.758 2.191 2.1103 -1.6272 -1.4257 35332TIP3 OH216058 3.163 3.433 21.257 0.1981 -0.3118 -0.1234 35332TIP3 H116059 3.248 3.442 21.301 1.2599 -2.0315 -1.6787 35332TIP3 H216060 3.183 3.444 21.164 -1.4199 -0.0459 -0.4685 35333TIP3 OH216061 6.950 6.637 1.743 0.5405 -0.3514 0.0410 35333TIP3 H116062 6.878 6.664 1.686 0.3989 -1.4938 -0.3639 35333TIP3 H216063 6.939 6.688 1.823 -0.8646 -0.6705 0.0789 35334TIP3 OH216064 3.326 11.438 20.745 0.0860 0.5811 0.1848 35334TIP3 H116065 3.329 11.460 20.838 -1.2536 -0.8980 0.6233 35334TIP3 H216066 3.362 11.350 20.739 0.5645 0.8262 -0.7717 35335TIP3 OH216067 2.485 9.967 2.834 -0.9429 -0.2043 0.5799 35335TIP3 H116068 2.415 9.973 2.899 0.3401 1.5448 1.8713 35335TIP3 H216069 2.446 10.003 2.754 -1.4759 0.9867 1.3431 35336TIP3 OH216070 9.915 6.571 0.380 0.0318 0.4550 -0.0425 35336TIP3 H116071 9.980 6.625 0.334 0.8230 -1.1060 -0.8642 35336TIP3 H216072 9.914 6.489 0.331 0.0265 -0.8638 2.0340 35337TIP3 OH216073 4.642 1.807 21.030 0.0558 -0.3193 0.1688 35337TIP3 H116074 4.684 1.785 20.947 -1.0166 -0.2138 -0.4162 35337TIP3 H216075 4.566 1.749 21.035 -0.3666 0.2567 0.6650 35338TIP3 OH216076 0.053 3.220 19.744 -0.0699 0.0701 0.5567 35338TIP3 H116077 0.089 3.203 19.831 1.9296 -1.6425 -0.4976 35338TIP3 H216078 -0.010 3.148 19.730 1.2042 -0.9546 -0.1739 35339TIP3 OH216079 7.355 10.187 0.597 0.0018 -0.1709 0.3342 35339TIP3 H116080 7.263 10.205 0.581 -0.2135 -1.8513 -0.5519 35339TIP3 H216081 7.399 10.270 0.577 -1.2824 0.5998 0.5951 35340TIP3 OH216082 6.042 4.223 20.319 -0.1586 0.2262 0.4905 35340TIP3 H116083 5.957 4.194 20.352 -0.3131 -1.2041 -1.0342 35340TIP3 H216084 6.031 4.316 20.304 -1.5791 0.0134 0.0184 35341TIP3 OH216085 0.427 2.382 1.063 -0.0348 0.2471 0.0507 35341TIP3 H116086 0.449 2.366 1.155 -0.9730 3.2271 0.8984 35341TIP3 H216087 0.332 2.380 1.059 -0.0022 -1.9861 -1.3832 35342TIP3 OH216088 11.290 3.436 21.061 -0.3759 -0.2901 0.0801 35342TIP3 H116089 11.258 3.431 20.971 0.1586 -2.3051 -0.0249 35342TIP3 H216090 11.385 3.432 21.053 -0.3008 0.0298 0.7275 35343TIP3 OH216091 8.869 9.922 20.403 -0.0974 0.6335 -0.5130 35343TIP3 H116092 8.801 9.876 20.451 -0.0182 -1.4256 -2.2207 35343TIP3 H216093 8.846 9.908 20.311 2.7910 -0.4877 -1.1660 35344TIP3 OH216094 10.783 4.304 21.487 -0.1195 -0.8271 0.7313 35344TIP3 H116095 10.814 4.358 21.559 -0.5109 -1.0439 1.0681 35344TIP3 H216096 10.828 4.221 21.498 2.0323 0.0174 -0.9418 35345TIP3 OH216097 11.042 0.742 22.500 -0.2991 0.1951 -0.0889 35345TIP3 H116098 11.038 0.675 22.431 -0.3386 1.1871 -1.0869 35345TIP3 H216099 10.991 0.705 22.572 -0.8310 -0.5928 -0.8435 35346TIP3 OH216100 5.171 0.760 20.514 -0.1064 0.5973 0.4725 35346TIP3 H116101 5.267 0.764 20.506 -0.0474 1.9584 1.5011 35346TIP3 H216102 5.143 0.851 20.506 -1.2740 0.2674 0.6999 35347TIP3 OH216103 1.258 7.731 0.102 0.1609 0.6859 -0.1022 35347TIP3 H116104 1.335 7.776 0.068 -1.0056 3.0979 0.2199 35347TIP3 H216105 1.287 7.641 0.116 2.3292 1.0273 -1.8427 35348TIP3 OH216106 6.027 8.438 22.125 -0.5314 0.5957 0.4780 35348TIP3 H116107 5.959 8.385 22.083 -1.0584 0.1940 1.7665 35348TIP3 H216108 5.980 8.488 22.192 0.3294 0.8837 0.8823 35349TIP3 OH216109 1.303 6.741 19.990 -0.4541 -0.1715 0.4083 35349TIP3 H116110 1.343 6.687 19.922 0.6679 -0.1893 1.0650 35349TIP3 H216111 1.376 6.789 20.029 -1.2804 0.9384 0.6294 35350TIP3 OH216112 1.079 2.160 22.398 0.2861 0.4841 -0.2553 35350TIP3 H116113 1.056 2.168 22.305 2.4234 1.0449 -0.7950 35350TIP3 H216114 1.072 2.250 22.431 -0.5723 0.2672 0.1684 35351TIP3 OH216115 1.909 6.302 1.577 -0.0588 -0.3725 0.2786 35351TIP3 H116116 1.994 6.278 1.540 -0.5549 -0.1461 -1.0394 35351TIP3 H216117 1.894 6.235 1.644 0.8621 -0.7968 0.0867 35352TIP3 OH216118 5.749 1.696 20.899 0.5922 -0.2011 -0.1592 35352TIP3 H116119 5.783 1.614 20.862 -1.8143 -1.3083 -0.1037 35352TIP3 H216120 5.687 1.728 20.834 1.4960 1.6410 -0.1786 35353TIP3 OH216121 0.934 10.226 2.456 -0.2709 -0.0533 -0.6387 35353TIP3 H116122 0.925 10.248 2.549 0.7733 -0.4729 -0.4282 35353TIP3 H216123 0.873 10.154 2.442 -0.2750 -0.1297 -0.2265 35354TIP3 OH216124 11.260 5.243 20.960 -0.0853 0.0581 0.3485 35354TIP3 H116125 11.318 5.267 20.888 -1.1526 0.3672 -0.4197 35354TIP3 H216126 11.177 5.221 20.918 -0.3670 -0.9334 1.3857 35355TIP3 OH216127 6.301 10.118 1.083 -0.3206 0.0822 -0.0357 35355TIP3 H116128 6.234 10.052 1.099 -0.8690 0.6858 0.1816 35355TIP3 H216129 6.291 10.181 1.154 1.2004 -0.3841 0.6451 35356TIP3 OH216130 10.212 4.276 19.889 -0.2960 -0.1855 0.6232 35356TIP3 H116131 10.211 4.321 19.974 0.0457 0.2884 0.3770 35356TIP3 H216132 10.200 4.346 19.825 -1.6005 -0.6596 0.3245 35357TIP3 OH216133 5.470 11.000 3.895 -0.3919 0.6879 -0.0001 35357TIP3 H116134 5.560 10.972 3.912 -0.4315 0.9205 0.6136 35357TIP3 H216135 5.417 10.924 3.919 -0.3213 0.2831 -1.0737 35358TIP3 OH216136 9.832 11.136 1.636 -0.1245 -0.1267 -0.4519 35358TIP3 H116137 9.767 11.080 1.594 1.2846 -3.4197 1.3442 35358TIP3 H216138 9.796 11.153 1.723 0.6381 -0.5580 -0.0413 35359TIP3 OH216139 0.144 6.878 20.142 -0.2202 0.5089 -0.1009 35359TIP3 H116140 0.105 6.920 20.065 -0.0419 -1.1255 -1.1169 35359TIP3 H216141 0.140 6.785 20.124 -0.4567 0.0559 2.0359 35360TIP3 OH216142 5.012 2.844 19.935 -0.3821 -0.1202 -0.1503 35360TIP3 H116143 5.010 2.928 19.889 -1.6471 1.0449 1.8471 35360TIP3 H216144 4.954 2.787 19.884 -1.7656 1.1298 -0.0435 35361TIP3 OH216145 5.688 1.816 20.645 -0.1791 -0.0408 0.4137 35361TIP3 H116146 5.677 1.750 20.577 0.3761 -1.8570 1.9663 35361TIP3 H216147 5.649 1.896 20.609 0.0129 -0.9334 -1.9384 35362TIP3 OH216148 3.478 0.921 2.198 -0.4417 -0.1198 -0.2896 35362TIP3 H116149 3.428 0.973 2.260 0.5641 -0.7787 1.1078 35362TIP3 H216150 3.516 0.851 2.250 -0.0471 -1.0430 -1.7611 35363TIP3 OH216151 7.831 2.731 19.176 0.6174 -0.0017 -0.0846 35363TIP3 H116152 7.822 2.734 19.271 -3.6832 -0.9016 -0.3058 35363TIP3 H216153 7.864 2.643 19.157 -0.8955 -0.7269 0.5298 35364TIP3 OH216154 4.975 2.395 0.038 -0.0834 0.2159 -0.7591 35364TIP3 H116155 5.012 2.375 -0.048 1.5575 1.0199 -0.2761 35364TIP3 H216156 4.979 2.490 0.045 0.2578 0.1307 0.3893 35365TIP3 OH216157 10.100 7.105 3.825 0.4224 -0.3280 -0.2644 35365TIP3 H116158 10.089 7.190 3.783 -0.9131 -0.8563 -1.0138 35365TIP3 H216159 10.176 7.066 3.781 0.1669 -0.1058 -0.9175 35366TIP3 OH216160 8.577 4.047 19.594 -0.0677 0.0378 -0.0979 35366TIP3 H116161 8.544 4.112 19.656 0.4829 1.0447 -0.8277 35366TIP3 H216162 8.598 3.971 19.648 -0.0927 0.7005 0.8730 35367TIP3 OH216163 10.043 0.839 2.885 0.5722 0.0168 0.8559 35367TIP3 H116164 10.126 0.839 2.837 0.5025 -2.0497 0.6482 35367TIP3 H216165 10.068 0.825 2.977 0.4850 0.3535 0.9354 35368TIP3 OH216166 3.313 1.147 19.955 0.2073 0.2795 -0.0487 35368TIP3 H116167 3.344 1.067 19.912 -1.5611 -0.6607 0.3542 35368TIP3 H216168 3.220 1.132 19.971 -0.1985 2.4451 0.0042 35369TIP3 OH216169 6.418 1.064 2.765 -0.1209 -0.7636 0.4932 35369TIP3 H116170 6.514 1.069 2.764 -0.0658 -1.0697 1.9807 35369TIP3 H216171 6.389 1.154 2.780 -0.0810 -0.6689 0.0307 35370TIP3 OH216172 3.925 3.573 2.327 0.1638 -0.0101 0.3449 35370TIP3 H116173 3.998 3.630 2.305 1.1666 -2.0691 -2.2177 35370TIP3 H216174 3.960 3.515 2.395 1.0844 -1.1035 -0.9955 35371TIP3 OH216175 0.162 11.030 20.607 0.0347 -0.3584 -0.2175 35371TIP3 H116176 0.257 11.024 20.598 0.0759 -1.9269 0.8205 35371TIP3 H216177 0.131 11.049 20.519 1.3092 0.3759 -0.5353 35372TIP3 OH216178 0.823 9.266 0.723 -0.6205 0.9819 0.1027 35372TIP3 H116179 0.831 9.281 0.629 -3.8149 -1.0354 -0.6398 35372TIP3 H216180 0.878 9.189 0.739 -0.0461 1.3477 -0.0787 35373TIP3 OH216181 8.756 1.374 19.383 -0.0083 0.4496 -0.3213 35373TIP3 H116182 8.744 1.282 19.357 1.0187 -0.0433 0.8083 35373TIP3 H216183 8.784 1.418 19.303 1.3334 -0.6347 -0.4948 35374TIP3 OH216184 3.592 11.395 19.560 0.1246 0.6288 -0.1294 35374TIP3 H116185 3.585 11.489 19.575 -0.4407 0.6199 -0.2982 35374TIP3 H216186 3.578 11.385 19.466 -2.2822 0.1799 0.1939 35375TIP3 OH216187 0.984 4.196 2.322 -0.3972 0.6066 -0.1902 35375TIP3 H116188 0.999 4.155 2.237 -1.1915 -0.5007 0.1923 35375TIP3 H216189 0.892 4.222 2.320 -0.3142 0.9366 0.1861 35376TIP3 OH216190 6.189 0.146 1.007 -0.0206 -0.3098 -0.2489 35376TIP3 H116191 6.254 0.105 0.951 -1.3783 -2.3173 -0.4562 35376TIP3 H216192 6.126 0.186 0.947 -0.1979 -0.3793 -0.1115 35377TIP3 OH216193 5.938 10.860 19.690 -0.7017 -0.1441 -0.4146 35377TIP3 H116194 5.936 10.881 19.596 -1.0473 0.5548 -0.2563 35377TIP3 H216195 6.010 10.913 19.724 -0.0080 -1.0507 -0.4278 35378TIP3 OH216196 11.541 10.363 18.901 0.4933 -0.0605 0.3572 35378TIP3 H116197 11.457 10.396 18.930 0.2750 -0.9446 0.7834 35378TIP3 H216198 11.567 10.420 18.829 -0.6618 -0.0263 -0.0449 35379TIP3 OH216199 9.613 2.751 22.278 0.4585 0.2204 0.2431 35379TIP3 H116200 9.671 2.688 22.320 1.4719 -0.3904 -1.9131 35379TIP3 H216201 9.659 2.835 22.286 1.7042 -0.2515 -1.4086 35380TIP3 OH216202 2.553 9.588 2.845 0.2954 -0.4251 0.6944 35380TIP3 H116203 2.605 9.510 2.864 0.7766 -0.0922 0.7684 35380TIP3 H216204 2.618 9.656 2.826 -0.1342 -0.3364 -0.5620 35381TIP3 OH216205 10.325 4.587 1.588 -0.2604 0.1120 0.2516 35381TIP3 H116206 10.240 4.555 1.556 0.8871 -1.9322 -0.9764 35381TIP3 H216207 10.323 4.681 1.571 -2.5855 0.2720 1.0516 35382TIP3 OH216208 3.979 11.058 20.899 -0.4016 -0.0485 0.7151 35382TIP3 H116209 4.043 11.129 20.905 -0.7344 0.2867 0.3976 35382TIP3 H216210 4.005 10.996 20.967 1.6669 -1.0853 -0.9310 35383TIP3 OH216211 9.487 4.362 3.945 0.0547 -0.3949 0.7868 35383TIP3 H116212 9.400 4.325 3.958 -0.1394 -0.5536 -0.7788 35383TIP3 H216213 9.547 4.289 3.960 -0.0568 -0.2654 1.9476 35384TIP3 OH216214 5.468 9.422 1.595 -0.0314 0.3266 0.2598 35384TIP3 H116215 5.448 9.331 1.617 -1.9463 0.8161 0.6816 35384TIP3 H216216 5.552 9.439 1.637 0.5349 -1.3362 -0.1241 35385TIP3 OH216217 6.572 3.154 22.211 0.0286 0.2639 -0.5134 35385TIP3 H116218 6.481 3.168 22.184 -0.5377 0.4008 1.2779 35385TIP3 H216219 6.573 3.178 22.304 1.4665 -1.5598 0.0087 35386TIP3 OH216220 8.021 3.879 20.383 0.0663 0.0871 -0.5177 35386TIP3 H116221 8.096 3.903 20.328 -0.5130 1.9399 -0.5672 35386TIP3 H216222 7.963 3.956 20.379 -1.0349 -0.6329 0.8891 35387TIP3 OH216223 1.671 7.563 21.139 0.4209 0.2582 -0.0448 35387TIP3 H116224 1.746 7.523 21.184 -0.8532 -0.5092 1.4673 35387TIP3 H216225 1.595 7.512 21.168 -1.0646 2.7199 0.6955 35388TIP3 OH216226 7.590 0.782 21.506 0.2208 0.1643 0.1665 35388TIP3 H116227 7.609 0.732 21.585 0.5621 0.3156 0.1848 35388TIP3 H216228 7.665 0.766 21.448 0.0952 0.2534 -0.0262 35389TIP3 OH216229 10.399 9.537 0.351 0.4209 -0.7474 -0.3406 35389TIP3 H116230 10.447 9.493 0.421 -0.9155 -0.9901 0.4598 35389TIP3 H216231 10.306 9.522 0.372 -0.0757 1.5365 -0.5978 35390TIP3 OH216232 1.147 0.450 3.788 0.6724 0.2709 0.4333 35390TIP3 H116233 1.225 0.484 3.744 1.7615 1.3217 3.0081 35390TIP3 H216234 1.080 0.516 3.772 0.0280 -0.8727 -2.2214 35391TIP3 OH216235 1.182 1.434 20.247 0.0756 0.3902 0.1091 35391TIP3 H116236 1.226 1.424 20.332 -0.2081 0.4850 0.2690 35391TIP3 H216237 1.204 1.355 20.199 0.6893 0.5888 0.0652 35392TIP3 OH216238 7.543 2.021 21.045 0.3012 0.1010 0.4806 35392TIP3 H116239 7.616 2.022 21.106 0.5400 1.2868 0.2182 35392TIP3 H216240 7.468 1.994 21.097 1.0740 -2.1215 0.5310 35393TIP3 OH216241 4.706 9.983 1.892 -0.2121 -0.4987 -0.2951 35393TIP3 H116242 4.663 9.964 1.809 -2.0903 2.1859 -0.0890 35393TIP3 H216243 4.794 10.011 1.868 -0.9495 0.9326 -1.5334 35394TIP3 OH216244 1.629 9.140 18.499 0.0644 0.4945 -0.1094 35394TIP3 H116245 1.709 9.183 18.530 2.3797 -0.9761 -3.4605 35394TIP3 H216246 1.652 9.047 18.493 -1.4758 0.1763 -2.2396 35395TIP3 OH216247 6.930 7.902 21.378 0.5495 -0.6041 -0.0078 35395TIP3 H116248 6.920 7.831 21.443 2.5089 0.1500 1.2140 35395TIP3 H216249 6.917 7.982 21.429 0.9221 -0.0235 -0.8126 35396TIP3 OH216250 9.310 4.045 1.091 -0.4342 -0.0896 -0.1393 35396TIP3 H116251 9.305 4.052 1.186 0.3868 0.9300 -0.1447 35396TIP3 H216252 9.356 3.963 1.075 -1.2810 -0.6586 0.3166 35397TIP3 OH216253 0.978 9.709 19.092 -0.4277 0.3540 -0.5579 35397TIP3 H116254 0.986 9.804 19.081 -0.1484 0.1897 -1.9768 35397TIP3 H216255 0.888 9.689 19.066 -0.0857 0.0859 -1.5877 35398TIP3 OH216256 2.613 2.718 1.293 0.0637 0.4791 -0.3689 35398TIP3 H116257 2.538 2.773 1.267 0.4059 1.2363 0.2146 35398TIP3 H216258 2.687 2.756 1.246 0.2803 0.4158 -0.0744 35399TIP3 OH216259 8.724 4.368 20.862 0.0783 -0.0557 -0.1603 35399TIP3 H116260 8.719 4.376 20.957 -1.5714 1.2316 -0.2992 35399TIP3 H216261 8.791 4.432 20.836 -1.7956 2.0453 -0.0559 35400TIP3 OH216262 7.686 1.437 21.853 -0.1823 0.3381 -0.4257 35400TIP3 H116263 7.701 1.512 21.795 -0.3709 0.1224 -0.7576 35400TIP3 H216264 7.719 1.362 21.804 -1.0747 0.0452 -0.5854 35401TIP3 OH216265 0.208 1.028 19.675 -0.0054 0.1676 0.2379 35401TIP3 H116266 0.163 1.110 19.656 0.5579 0.5069 0.3337 35401TIP3 H216267 0.283 1.054 19.728 0.3825 -0.3638 -0.0349 35402TIP3 OH216268 4.247 6.461 2.758 0.4866 0.2874 -0.3403 35402TIP3 H116269 4.182 6.498 2.698 1.0027 -0.7534 -1.5957 35402TIP3 H216270 4.330 6.467 2.710 0.7933 -1.2093 -0.0637 35403TIP3 OH216271 5.293 0.384 3.350 0.3572 -0.5893 -0.1797 35403TIP3 H116272 5.261 0.294 3.346 0.0832 -0.4482 -1.5691 35403TIP3 H216273 5.353 0.385 3.425 -0.3215 -1.6944 0.3958 35404TIP3 OH216274 10.478 4.322 19.069 0.2562 0.7379 -0.0458 35404TIP3 H116275 10.520 4.330 19.155 -1.3398 -0.4249 0.9116 35404TIP3 H216276 10.385 4.310 19.090 0.1856 -2.9625 -1.7244 35405TIP3 OH216277 11.226 0.553 2.685 0.0571 0.3925 -0.4769 35405TIP3 H116278 11.139 0.593 2.689 -0.2426 -0.2315 -0.5735 35405TIP3 H216279 11.256 0.552 2.776 -0.9328 -1.2789 -0.1188 35406TIP3 OH216280 10.331 2.687 2.365 0.8057 -0.1893 0.4633 35406TIP3 H116281 10.381 2.749 2.312 0.3054 -1.3573 -1.5053 35406TIP3 H216282 10.343 2.603 2.320 -0.9507 -0.9549 1.3237 35407TIP3 OH216283 1.374 9.130 18.432 -0.4368 -0.1345 0.1534 35407TIP3 H116284 1.468 9.145 18.432 -0.6330 1.3057 1.3638 35407TIP3 H216285 1.365 9.035 18.427 1.0304 -0.2601 -1.1758 35408TIP3 OH216286 11.445 0.944 18.935 0.4767 0.7438 -0.2404 35408TIP3 H116287 11.419 0.948 18.843 -0.2665 -1.9535 -0.2177 35408TIP3 H216288 11.363 0.950 18.983 0.6088 -0.3303 0.1326 35409TIP3 OH216289 5.312 1.832 19.605 0.2912 -0.1336 0.2101 35409TIP3 H116290 5.225 1.872 19.612 -0.6426 -2.0879 0.3318 35409TIP3 H216291 5.334 1.808 19.695 0.5249 -0.4812 0.0613 35410TIP3 OH216292 4.088 2.769 0.936 0.1014 0.5448 0.2526 35410TIP3 H116293 4.017 2.704 0.939 -0.0777 0.5626 -2.1578 35410TIP3 H216294 4.052 2.845 0.982 -1.5064 0.5904 -1.0072 35411TIP3 OH216295 9.585 9.248 21.330 0.3222 -0.2259 -0.3818 35411TIP3 H116296 9.540 9.164 21.321 1.7288 -1.0514 0.0028 35411TIP3 H216297 9.670 9.233 21.288 0.5568 1.0356 -0.3747 35412TIP3 OH216298 3.654 6.197 3.062 0.3911 -0.1345 -0.0417 35412TIP3 H116299 3.721 6.172 2.999 0.4120 0.0655 -0.0997 35412TIP3 H216300 3.681 6.282 3.094 -0.0335 0.1252 -0.3529 35413TIP3 OH216301 2.268 6.059 2.363 0.6485 0.0447 0.1623 35413TIP3 H116302 2.298 5.972 2.389 -1.0267 -1.1067 -1.5164 35413TIP3 H216303 2.192 6.076 2.419 -0.0223 -0.3198 -0.6198 35414TIP3 OH216304 10.266 8.690 1.834 -0.4086 0.5492 -0.3733 35414TIP3 H116305 10.247 8.596 1.834 1.5801 0.0958 0.0654 35414TIP3 H216306 10.210 8.725 1.904 -0.4898 -0.4712 0.0985 35415TIP3 OH216307 1.762 0.986 3.300 0.8173 0.7898 0.3253 35415TIP3 H116308 1.794 1.074 3.317 0.5095 1.5587 -2.5162 35415TIP3 H216309 1.787 0.969 3.209 -0.9575 -1.2139 0.1473 35416TIP3 OH216310 6.754 2.665 20.933 -0.1972 0.0902 -0.1400 35416TIP3 H116311 6.684 2.714 20.976 -1.4447 -0.9455 -0.9116 35416TIP3 H216312 6.822 2.730 20.915 -1.2758 1.2833 -0.0547 35417TIP3 OH216313 8.647 4.649 19.805 -0.1688 0.0138 0.7371 35417TIP3 H116314 8.734 4.651 19.845 0.0342 2.0410 0.3359 35417TIP3 H216315 8.630 4.741 19.782 -1.8563 -0.5412 -0.3961 35418TIP3 OH216316 0.809 0.715 18.126 -0.1284 -0.0709 0.2203 35418TIP3 H116317 0.729 0.765 18.106 -0.0953 0.3050 1.0026 35418TIP3 H216318 0.880 0.768 18.091 -0.2614 -0.8554 -1.3357 35419TIP3 OH216319 9.161 4.299 20.669 0.1126 -0.1113 -0.0157 35419TIP3 H116320 9.090 4.359 20.646 -0.3169 -0.4365 0.4405 35419TIP3 H216321 9.192 4.331 20.754 1.2371 0.6789 -0.6978 35420TIP3 OH216322 0.654 1.850 20.079 0.2170 -0.2288 -0.3583 35420TIP3 H116323 0.696 1.932 20.105 -0.4323 0.3761 -1.1640 35420TIP3 H216324 0.615 1.816 20.160 0.1040 0.4845 -0.1103 35421TIP3 OH216325 3.744 1.029 3.048 -0.3141 0.5284 0.0260 35421TIP3 H116326 3.711 1.100 3.103 -0.0873 0.7337 -0.0999 35421TIP3 H216327 3.824 0.999 3.092 0.1605 1.0465 -0.4600 35422TIP3 OH216328 8.417 6.708 21.073 -0.1344 -0.2490 0.3894 35422TIP3 H116329 8.408 6.646 21.001 -1.0635 1.4480 -1.0393 35422TIP3 H216330 8.503 6.748 21.061 -0.3059 0.0637 0.1817 35423TIP3 OH216331 6.036 2.277 19.235 -0.4016 0.7855 -0.0660 35423TIP3 H116332 5.989 2.206 19.278 -3.9453 2.9643 0.0540 35423TIP3 H216333 5.995 2.285 19.149 1.2953 1.4731 -0.8613 35424TIP3 OH216334 7.257 4.845 20.351 -0.3207 0.0387 -0.0315 35424TIP3 H116335 7.274 4.773 20.289 -0.0106 -0.1464 0.2645 35424TIP3 H216336 7.233 4.800 20.432 1.3234 0.2259 0.5876 35425TIP3 OH216337 5.609 8.620 19.297 -0.9658 0.2349 0.1928 35425TIP3 H116338 5.629 8.698 19.349 -0.3454 -0.1852 0.5980 35425TIP3 H216339 5.540 8.648 19.238 -1.3103 0.8752 0.8780 35426TIP3 OH216340 3.637 7.006 4.515 0.2759 -0.2188 0.2609 35426TIP3 H116341 3.717 7.047 4.482 0.1862 0.4222 0.8323 35426TIP3 H216342 3.589 7.077 4.557 -0.3408 -0.7149 0.4105 35427TIP3 OH216343 3.921 0.048 20.532 -0.0001 -0.4882 0.5473 35427TIP3 H116344 3.855 0.102 20.575 -0.0820 -1.4988 1.7579 35427TIP3 H216345 4.004 0.081 20.564 0.0233 -0.1557 0.1533 35428TIP3 OH216346 7.118 11.383 20.740 0.0168 -0.9643 -0.2941 35428TIP3 H116347 7.173 11.445 20.788 -0.1900 -1.4802 0.6335 35428TIP3 H216348 7.060 11.346 20.806 -1.7170 -0.1549 -1.3212 35429TIP3 OH216349 6.242 6.801 1.072 0.5920 0.3470 0.4326 35429TIP3 H116350 6.220 6.885 1.112 -2.0253 -0.0274 -0.0409 35429TIP3 H216351 6.234 6.816 0.978 4.4950 0.6340 -0.0084 35430TIP3 OH216352 10.855 1.204 4.376 0.4849 0.0465 -0.6600 35430TIP3 H116353 10.909 1.205 4.455 0.6803 -0.3152 -0.7874 35430TIP3 H216354 10.915 1.229 4.306 1.0814 -2.5329 -1.1623 35431TIP3 OH216355 1.230 1.551 0.059 -0.0573 0.2947 -0.6393 35431TIP3 H116356 1.200 1.627 0.109 -2.5277 -0.1436 -1.3341 35431TIP3 H216357 1.231 1.580 -0.032 -0.5843 -0.3421 -0.8603 35432TIP3 OH216358 0.859 8.622 19.940 0.4164 0.0148 0.0700 35432TIP3 H116359 0.894 8.610 19.852 0.9120 0.1787 0.2373 35432TIP3 H216360 0.847 8.716 19.948 -0.8727 -0.0927 -0.2798 35433TIP3 OH216361 6.755 3.956 2.494 -0.1770 0.3479 -0.6115 35433TIP3 H116362 6.668 3.981 2.462 -0.3706 2.3710 1.2460 35433TIP3 H216363 6.812 3.965 2.418 -1.3778 0.2187 -1.5553 35434TIP3 OH216364 7.443 7.414 22.480 0.3079 0.3289 0.5191 35434TIP3 H116365 7.352 7.440 22.493 -0.6427 -1.3447 -1.9699 35434TIP3 H216366 7.438 7.320 22.460 2.6822 0.0382 0.9604 35435TIP3 OH216367 0.393 11.080 20.166 -0.2670 -0.4273 -0.2306 35435TIP3 H116368 0.459 11.055 20.102 0.0442 -1.1736 0.3593 35435TIP3 H216369 0.426 11.046 20.249 -1.5937 -1.2134 0.0148 35436TIP3 OH216370 5.282 0.439 0.620 0.1196 1.0826 -0.0993 35436TIP3 H116371 5.206 0.495 0.604 -0.5894 -0.0416 -0.7653 35436TIP3 H216372 5.334 0.444 0.540 -0.4798 -0.0027 -0.5770 35437TIP3 OH216373 6.165 6.123 22.093 -0.0937 0.1447 0.0087 35437TIP3 H116374 6.224 6.049 22.103 -0.6990 -0.4829 -0.9722 35437TIP3 H216375 6.080 6.084 22.071 0.0500 1.1555 -2.7118 35438TIP3 OH216376 2.467 10.482 20.345 -0.0757 0.1349 0.5705 35438TIP3 H116377 2.407 10.524 20.407 -2.7257 -0.2791 -1.5592 35438TIP3 H216378 2.420 10.407 20.312 1.6683 -0.2687 -1.1931 35439TIP3 OH216379 9.232 8.679 20.725 0.3753 0.0884 0.1365 35439TIP3 H116380 9.298 8.611 20.733 -0.3482 -0.5143 1.0909 35439TIP3 H216381 9.204 8.697 20.815 -0.0205 1.0718 -0.1669 35440TIP3 OH216382 4.892 1.827 22.339 -0.4369 0.0768 -0.1853 35440TIP3 H116383 4.823 1.778 22.384 -1.7015 0.4197 -1.6669 35440TIP3 H216384 4.905 1.904 22.394 -0.9508 -0.1833 0.3238 35441TIP3 OH216385 2.082 11.372 20.811 -0.4835 0.2603 -0.2688 35441TIP3 H116386 2.082 11.299 20.749 -1.0893 0.4926 -0.5415 35441TIP3 H216387 1.994 11.372 20.849 -0.1060 0.0897 0.6346 35442TIP3 OH216388 6.492 4.021 19.854 0.2878 -0.0010 -0.2096 35442TIP3 H116389 6.442 4.087 19.901 -1.7362 -1.6152 0.0257 35442TIP3 H216390 6.570 4.007 19.908 -0.7120 0.0494 1.2956 35443TIP3 OH216391 4.108 3.971 19.133 -0.1436 -0.0268 -0.7841 35443TIP3 H116392 4.028 3.943 19.087 0.1869 1.2442 -2.2150 35443TIP3 H216393 4.170 3.899 19.119 -1.1454 -1.2722 0.7914 35444TIP3 OH216394 4.968 1.801 18.992 0.2979 0.2832 -0.1566 35444TIP3 H116395 4.901 1.837 18.933 -2.7240 -0.8896 2.2771 35444TIP3 H216396 5.023 1.747 18.935 -1.1702 0.8252 -2.2274 35445TIP3 OH216397 3.406 2.117 19.905 -0.5152 -0.0348 0.1614 35445TIP3 H116398 3.330 2.067 19.936 0.2645 -2.0149 -0.8854 35445TIP3 H216399 3.474 2.099 19.969 -0.5659 0.7015 0.4270 35446TIP3 OH216400 1.490 11.485 18.684 -0.0452 0.3212 0.1938 35446TIP3 H116401 1.578 11.521 18.677 0.4798 -0.5658 1.7515 35446TIP3 H216402 1.493 11.403 18.634 0.5344 -0.5370 1.5634 35447TIP3 OH216403 2.013 4.067 0.737 -0.1026 0.1135 -0.3386 35447TIP3 H116404 2.071 4.081 0.662 0.0337 0.8989 -0.0935 35447TIP3 H216405 1.925 4.064 0.698 0.1229 -1.7221 -0.7877 35448TIP3 OH216406 7.079 10.192 21.464 -0.2601 0.5576 0.1600 35448TIP3 H116407 7.028 10.224 21.539 -0.1349 1.5102 -0.1467 35448TIP3 H216408 7.081 10.097 21.475 -2.7579 0.3849 -0.2216 35449TIP3 OH216409 2.411 7.333 20.441 -0.3982 0.5323 0.2360 35449TIP3 H116410 2.353 7.400 20.405 -0.8053 0.0000 -0.1124 35449TIP3 H216411 2.493 7.343 20.393 -0.5389 0.6255 0.0133 35450TIP3 OH216412 0.778 5.654 20.999 -0.7720 0.0026 0.0552 35450TIP3 H116413 0.701 5.640 21.055 -0.2734 -0.7522 0.5713 35450TIP3 H216414 0.791 5.749 21.001 -1.7727 0.1555 -0.1562 35451TIP3 OH216415 7.492 10.978 1.595 -0.5498 0.4675 0.0804 35451TIP3 H116416 7.486 11.043 1.664 0.3376 1.7488 -0.9875 35451TIP3 H216417 7.405 10.939 1.591 -0.7799 0.7789 1.5028 35452TIP3 OH216418 6.816 8.841 18.762 0.5375 0.3403 -0.7813 35452TIP3 H116419 6.869 8.792 18.825 -1.2858 -0.5503 0.1532 35452TIP3 H216420 6.858 8.926 18.756 1.7453 -0.1472 0.3236 35453TIP3 OH216421 10.010 6.160 2.414 0.6880 -0.0741 -0.8802 35453TIP3 H116422 10.078 6.104 2.377 0.6367 0.0843 -1.2207 35453TIP3 H216423 9.948 6.172 2.343 0.5907 0.2414 -0.7427 35454TIP3 OH216424 8.652 10.187 3.030 -0.3074 0.2842 -0.2857 35454TIP3 H116425 8.727 10.142 3.067 -0.8552 1.1045 1.9571 35454TIP3 H216426 8.617 10.125 2.965 1.3650 -0.7298 -0.2841 35455TIP3 OH216427 10.811 11.025 2.368 -0.0380 0.4760 0.4944 35455TIP3 H116428 10.865 11.012 2.290 -0.2260 -2.2437 0.7136 35455TIP3 H216429 10.733 11.071 2.336 1.8391 3.6418 0.0139 35456TIP3 OH216430 1.979 10.807 18.917 0.1744 -0.4334 -0.1771 35456TIP3 H116431 1.968 10.855 18.999 1.1208 -1.2866 0.4691 35456TIP3 H216432 1.890 10.789 18.888 -0.1722 0.1912 0.4719 35457TIP3 OH216433 11.391 5.804 21.143 0.3758 0.6536 -0.1345 35457TIP3 H116434 11.302 5.825 21.170 -0.0029 1.3308 -1.8099 35457TIP3 H216435 11.434 5.772 21.223 -1.0951 1.1600 0.8836 35458TIP3 OH216436 8.394 9.241 21.874 -0.0922 0.2747 0.2643 35458TIP3 H116437 8.464 9.177 21.883 -0.3469 0.0450 0.6703 35458TIP3 H216438 8.340 9.210 21.802 0.1947 0.4245 -0.0150 35459TIP3 OH216439 11.486 2.870 21.789 -0.6500 -0.3357 0.3538 35459TIP3 H116440 11.570 2.832 21.765 -0.4410 0.5742 -0.4498 35459TIP3 H216441 11.430 2.795 21.810 0.5698 -0.9098 1.6541 35460TIP3 OH216442 3.346 2.190 0.152 -0.4042 0.0935 0.1669 35460TIP3 H116443 3.351 2.213 0.245 -1.3806 -1.7848 0.7335 35460TIP3 H216444 3.341 2.094 0.152 -0.6103 0.0789 -1.8176 35461TIP3 OH216445 3.481 2.424 21.165 0.0987 0.0415 -0.3510 35461TIP3 H116446 3.459 2.444 21.257 -0.1832 1.8152 -0.7493 35461TIP3 H216447 3.553 2.362 21.170 0.5148 0.5899 1.1029 35462TIP3 OH216448 3.558 9.562 21.161 -0.2968 -0.1961 0.2298 35462TIP3 H116449 3.493 9.555 21.091 0.6580 -0.5034 -0.6474 35462TIP3 H216450 3.520 9.625 21.223 -1.2187 -0.0302 -0.4910 35463TIP3 OH216451 10.126 1.190 0.793 0.3302 -0.2779 0.0669 35463TIP3 H116452 10.071 1.258 0.754 0.9034 -0.3373 -0.8914 35463TIP3 H216453 10.210 1.198 0.747 0.6154 -1.2061 0.3972 35464TIP3 OH216454 4.810 6.095 20.605 -0.3852 0.1141 0.8006 35464TIP3 H116455 4.826 6.114 20.512 -3.1340 -1.2378 -0.0495 35464TIP3 H216456 4.844 6.171 20.651 0.0683 1.3385 -1.3951 35465TIP3 OH216457 5.485 5.638 21.135 -0.5699 0.2870 -0.1951 35465TIP3 H116458 5.527 5.553 21.120 -1.8608 -0.3155 -0.5585 35465TIP3 H216459 5.550 5.702 21.107 0.4191 -0.5731 0.0588 35466TIP3 OH216460 7.295 9.188 0.939 -0.0802 -0.8730 -0.2489 35466TIP3 H116461 7.202 9.188 0.963 0.1550 1.2362 1.0217 35466TIP3 H216462 7.339 9.144 1.012 0.2106 1.5848 1.1761 35467TIP3 OH216463 5.011 1.515 18.738 0.1171 -0.0136 0.4949 35467TIP3 H116464 5.058 1.597 18.749 -0.4784 0.3084 0.7045 35467TIP3 H216465 4.918 1.540 18.743 -0.0657 -0.7133 0.6806 35468TIP3 OH216466 0.323 0.707 18.820 0.9228 0.3462 0.2351 35468TIP3 H116467 0.406 0.668 18.848 1.0502 -0.1698 -0.8062 35468TIP3 H216468 0.341 0.739 18.732 0.5280 1.8997 0.6944 35469TIP3 OH216469 4.956 3.372 3.581 0.2925 -0.4136 0.5234 35469TIP3 H116470 4.939 3.280 3.561 0.6532 -0.5836 0.9859 35469TIP3 H216471 5.038 3.371 3.629 0.6999 0.2220 -0.1332 35470TIP3 OH216472 3.682 10.863 3.381 0.0319 0.7501 -0.0375 35470TIP3 H116473 3.743 10.884 3.310 0.0756 -0.2201 -0.3054 35470TIP3 H216474 3.598 10.851 3.338 -0.0765 0.8181 0.1579 35471TIP3 OH216475 6.951 6.022 22.040 -0.6281 -0.4333 -0.3391 35471TIP3 H116476 6.872 5.972 22.015 -0.7045 0.1485 -1.3084 35471TIP3 H216477 6.995 6.039 21.957 -0.2707 0.5722 0.0538 35472TIP3 OH216478 9.832 0.188 0.097 -0.3250 -0.1598 -0.0735 35472TIP3 H116479 9.773 0.256 0.064 0.8979 0.9244 -0.1265 35472TIP3 H216480 9.788 0.153 0.174 0.0603 2.4529 1.4554 35473TIP3 OH216481 6.416 5.671 1.223 -0.2244 -0.4893 0.0586 35473TIP3 H116482 6.479 5.726 1.176 1.7206 -2.1770 0.5720 35473TIP3 H216483 6.381 5.612 1.156 0.2229 -0.8336 0.1208 35474TIP3 OH216484 1.372 2.786 18.070 -1.1406 -0.1278 -0.2076 35474TIP3 H116485 1.332 2.721 18.128 -2.0077 -1.7798 -2.4973 35474TIP3 H216486 1.456 2.747 18.045 -0.7582 0.5735 -0.0337 35475TIP3 OH216487 6.910 3.910 2.000 -0.3155 -0.2049 -0.6498 35475TIP3 H116488 6.866 3.982 1.954 -1.7224 -1.9425 -2.1623 35475TIP3 H216489 6.994 3.900 1.956 -0.1827 0.3784 -0.5395 35476TIP3 OH216490 4.069 5.161 1.840 -0.3564 0.7730 -0.0043 35476TIP3 H116491 4.086 5.253 1.862 0.5688 0.7122 -0.4106 35476TIP3 H216492 4.041 5.122 1.923 1.6493 0.8810 0.7880 35477TIP3 OH216493 0.236 2.672 19.171 0.5681 -0.4999 0.2684 35477TIP3 H116494 0.292 2.742 19.207 1.7484 -1.7552 0.9617 35477TIP3 H216495 0.168 2.661 19.237 0.5855 -0.2363 0.3332 35478TIP3 OH216496 0.376 1.245 3.348 0.0917 0.6033 -0.3998 35478TIP3 H116497 0.291 1.207 3.325 1.1020 -0.9789 -1.7266 35478TIP3 H216498 0.378 1.244 3.444 -1.2057 0.2707 -0.3641 35479TIP3 OH216499 10.533 3.594 20.325 -0.3087 0.4191 -0.2465 35479TIP3 H116500 10.570 3.595 20.414 2.0591 0.6381 -1.1771 35479TIP3 H216501 10.500 3.683 20.313 0.4589 0.7485 0.0011 35480TIP3 OH216502 1.213 5.947 0.500 -0.4991 -0.2835 0.7343 35480TIP3 H116503 1.144 6.014 0.492 0.4356 0.9868 2.7731 35480TIP3 H216504 1.274 5.967 0.429 -0.7618 0.3634 0.6864 35481TIP3 OH216505 4.009 7.866 21.603 0.5186 -0.3300 0.2898 35481TIP3 H116506 4.101 7.841 21.608 0.6340 -0.0068 -0.1713 35481TIP3 H216507 4.000 7.935 21.669 0.1999 -1.5388 1.5608 35482TIP3 OH216508 2.447 9.851 19.482 0.3969 -0.2954 -0.3782 35482TIP3 H116509 2.427 9.830 19.391 1.2372 -0.9952 -0.4160 35482TIP3 H216510 2.391 9.793 19.534 0.4791 -0.4467 -0.4599 35483TIP3 OH216511 4.895 5.577 22.063 -0.0070 -0.7255 -0.5646 35483TIP3 H116512 4.841 5.522 22.006 -2.3440 1.7010 -0.8865 35483TIP3 H216513 4.936 5.641 22.005 -0.0314 -0.0460 0.1410 35484TIP3 OH216514 3.562 5.745 19.139 0.4867 -0.4333 -0.6170 35484TIP3 H116515 3.562 5.707 19.052 -1.3744 -0.3410 -0.6839 35484TIP3 H216516 3.598 5.833 19.127 0.1923 -0.4034 -1.2957 35485TIP3 OH216517 7.102 2.484 21.849 0.2133 0.3512 -0.2942 35485TIP3 H116518 7.163 2.555 21.828 1.0737 -0.4432 -0.5539 35485TIP3 H216519 7.021 2.506 21.802 -0.0010 1.8628 0.7491 35486TIP3 OH216520 9.961 9.010 22.118 -0.2358 -0.5266 0.3939 35486TIP3 H116521 9.985 8.992 22.209 0.4786 -0.6078 0.1966 35486TIP3 H216522 10.028 9.071 22.087 -1.4596 0.8766 0.4317 35487TIP3 OH216523 5.895 4.934 22.475 -0.0899 0.4546 -0.5063 35487TIP3 H116524 5.917 4.897 22.560 1.1708 -0.3372 -1.1405 35487TIP3 H216525 5.963 4.999 22.459 -1.3022 1.8650 -0.1766 35488TIP3 OH216526 10.064 1.699 0.615 -0.2799 0.2034 0.1706 35488TIP3 H116527 9.995 1.753 0.577 -0.3963 -0.3033 -0.3461 35488TIP3 H216528 10.106 1.656 0.540 0.5168 0.4065 0.4892 35489TIP3 OH216529 11.467 4.237 20.472 0.1496 0.4272 0.5646 35489TIP3 H116530 11.532 4.304 20.492 0.4918 -0.4886 2.7434 35489TIP3 H216531 11.496 4.160 20.521 -0.8357 -1.0153 -0.9767 35490TIP3 OH216532 7.180 0.158 21.688 -0.2807 0.0071 0.2031 35490TIP3 H116533 7.085 0.148 21.675 -0.6609 1.6370 1.3222 35490TIP3 H216534 7.198 0.249 21.662 0.8598 -0.1102 0.5575 35491TIP3 OH216535 2.973 6.873 19.269 0.0316 -0.4660 0.2072 35491TIP3 H116536 2.903 6.937 19.283 -0.1759 -1.0656 2.0978 35491TIP3 H216537 2.951 6.832 19.186 -0.1067 1.5409 -0.8170 35492TIP3 OH216538 8.886 1.945 0.233 0.5915 -0.0782 0.4763 35492TIP3 H116539 8.862 2.036 0.253 0.3790 -0.0582 0.1428 35492TIP3 H216540 8.822 1.892 0.280 0.4048 -0.0420 0.2668 35493TIP3 OH216541 11.024 5.395 20.833 -0.2549 0.5637 -0.1872 35493TIP3 H116542 11.058 5.372 20.747 0.0946 -0.1673 0.1367 35493TIP3 H216543 10.946 5.340 20.843 0.0977 0.1257 0.2381 35494TIP3 OH216544 2.383 3.845 22.359 -0.4805 0.2113 -0.3705 35494TIP3 H116545 2.303 3.799 22.385 -0.6811 0.2717 -0.8841 35494TIP3 H216546 2.441 3.836 22.435 -0.9785 0.1836 0.0111 35495TIP3 OH216547 10.069 7.300 21.502 0.3743 0.0997 -0.0898 35495TIP3 H116548 9.991 7.296 21.447 1.0720 1.8929 -1.3099 35495TIP3 H216549 10.036 7.291 21.592 -1.1440 0.1344 -0.6177 35496TIP3 OH216550 0.928 9.654 21.755 0.2990 -0.3521 0.4880 35496TIP3 H116551 0.997 9.654 21.821 2.2088 -3.6116 -1.2528 35496TIP3 H216552 0.858 9.601 21.793 1.1760 -1.7756 0.2230 35497TIP3 OH216553 11.433 7.467 3.976 0.4843 0.0168 0.2343 35497TIP3 H116554 11.513 7.514 3.996 0.0589 0.3237 1.2409 35497TIP3 H216555 11.407 7.425 4.058 -1.1288 1.0586 0.3155 35498TIP3 OH216556 2.659 2.969 1.530 0.4003 0.8316 0.3779 35498TIP3 H116557 2.572 2.993 1.561 0.6150 -0.0815 1.7737 35498TIP3 H216558 2.644 2.934 1.442 -0.5698 1.1456 0.4085 35499TIP3 OH216559 8.053 7.430 21.552 0.8211 0.2986 0.0577 35499TIP3 H116560 8.086 7.499 21.609 0.8721 -0.1709 0.6107 35499TIP3 H216561 7.958 7.434 21.562 0.8582 -0.1897 0.6735 35500TIP3 OH216562 6.429 4.449 21.405 -0.0279 -0.2751 -0.7171 35500TIP3 H116563 6.482 4.369 21.404 3.6532 1.9506 -0.2673 35500TIP3 H216564 6.434 4.482 21.315 0.8731 0.8463 -0.2685 35501TIP3 OH216565 8.946 10.926 1.877 0.2009 0.1544 -0.0202 35501TIP3 H116566 9.022 10.885 1.918 0.5939 -0.8625 -1.6676 35501TIP3 H216567 8.981 10.970 1.799 -1.1530 -2.9095 -2.5824 35502TIP3 OH216568 7.148 8.511 0.836 0.2769 -0.4739 0.8175 35502TIP3 H116569 7.145 8.597 0.792 0.3551 0.3975 2.4494 35502TIP3 H216570 7.219 8.464 0.792 1.4932 1.0070 1.1011 35503TIP3 OH216571 3.650 3.397 0.848 0.1413 0.6796 -0.2838 35503TIP3 H116572 3.636 3.378 0.941 1.0815 0.6582 -0.1396 35503TIP3 H216573 3.678 3.313 0.811 -1.4721 0.3614 -0.8675 35504TIP3 OH216574 0.497 8.333 19.574 0.2803 0.3705 0.4895 35504TIP3 H116575 0.471 8.249 19.613 1.3513 0.9064 2.5198 35504TIP3 H216576 0.447 8.398 19.623 1.5036 1.0706 0.8365 35505TIP3 OH216577 9.181 5.829 0.994 -0.5595 0.5830 0.1529 35505TIP3 H116578 9.255 5.863 1.044 -0.6605 -0.1775 0.8378 35505TIP3 H216579 9.139 5.906 0.956 0.7395 1.0098 -0.4727 35506TIP3 OH216580 11.249 1.109 1.635 -0.3240 -0.0771 0.3487 35506TIP3 H116581 11.296 1.069 1.561 -0.9452 -0.1495 -0.0137 35506TIP3 H216582 11.256 1.203 1.620 1.5334 0.0100 1.4463 35507TIP3 OH216583 10.152 3.182 21.061 -0.1578 -0.3110 0.4964 35507TIP3 H116584 10.142 3.117 20.992 -1.7406 2.4637 -2.1075 35507TIP3 H216585 10.175 3.131 21.139 -0.3622 -3.8181 -1.5474 35508TIP3 OH216586 2.320 0.368 22.137 0.2482 -0.2173 0.2480 35508TIP3 H116587 2.263 0.438 22.105 -1.2055 -1.9927 -1.3023 35508TIP3 H216588 2.394 0.367 22.076 1.6792 1.6299 1.8475 35509TIP3 OH216589 10.831 3.974 22.370 -0.7497 0.9193 -0.1979 35509TIP3 H116590 10.753 3.979 22.425 -1.4694 2.3537 -1.3125 35509TIP3 H216591 10.839 4.060 22.330 1.1991 0.6867 -0.4185 35510TIP3 OH216592 9.073 0.109 20.486 -0.2877 0.1019 -0.2057 35510TIP3 H116593 9.156 0.142 20.450 0.1491 -0.5567 0.1842 35510TIP3 H216594 9.051 0.035 20.430 -0.0296 -0.4180 0.3774 35511TIP3 OH216595 8.418 9.030 20.817 -0.3652 -0.3996 -0.9198 35511TIP3 H116596 8.430 9.000 20.907 0.2070 -0.4493 -1.0098 35511TIP3 H216597 8.506 9.029 20.780 -0.2919 1.5138 -0.8795 35512TIP3 OH216598 6.391 3.457 -0.008 0.1172 0.3768 0.2973 35512TIP3 H116599 6.312 3.496 0.029 -0.5034 -0.4853 -0.0738 35512TIP3 H216600 6.463 3.496 0.041 -0.5786 0.6353 1.1299 35513TIP3 OH216601 6.020 -0.013 1.197 -0.1312 0.2543 -0.0146 35513TIP3 H116602 6.029 0.058 1.133 0.6313 1.3977 1.3179 35513TIP3 H216603 6.074 0.014 1.271 -0.5772 -1.2862 0.9184 35514TIP3 OH216604 8.648 1.896 2.422 -0.2205 -0.0905 -0.1056 35514TIP3 H116605 8.646 1.809 2.463 0.0752 0.4455 1.0989 35514TIP3 H216606 8.558 1.912 2.395 -0.1487 -1.0468 -0.9592 35515TIP3 OH216607 5.950 3.686 20.482 0.4034 0.1663 -0.2334 35515TIP3 H116608 5.900 3.612 20.447 0.4904 -0.3063 0.6077 35515TIP3 H216609 5.958 3.747 20.409 -0.1711 -0.3997 -0.7776 35516TIP3 OH216610 1.532 0.774 0.241 -0.3444 -0.2941 -0.2830 35516TIP3 H116611 1.577 0.707 0.189 0.5324 0.7221 -0.8635 35516TIP3 H216612 1.546 0.856 0.193 -2.1808 0.1848 -0.0703 35517TIP3 OH216613 0.671 8.435 3.443 -0.9324 0.1043 -1.0988 35517TIP3 H116614 0.623 8.513 3.470 0.0345 0.5437 -0.6357 35517TIP3 H216615 0.719 8.408 3.521 -0.8260 -0.6413 -1.4104 35518TIP3 OH216616 3.673 8.456 3.334 -0.8039 -0.3265 -0.0882 35518TIP3 H116617 3.682 8.387 3.269 -0.9913 0.2627 -0.7455 35518TIP3 H216618 3.732 8.430 3.405 2.3008 0.8866 -2.0687 35519TIP3 OH216619 6.997 1.048 22.334 -0.0202 0.0572 -0.0162 35519TIP3 H116620 7.060 1.043 22.262 -0.9286 -0.9334 -0.7825 35519TIP3 H216621 6.940 0.972 22.321 -0.4798 0.1140 1.5047 35520TIP3 OH216622 10.295 6.375 3.276 -0.4403 -0.0700 0.1095 35520TIP3 H116623 10.260 6.348 3.361 -1.8449 1.1967 -0.0164 35520TIP3 H216624 10.371 6.429 3.298 -0.1840 -0.5782 0.5063 35521TIP3 OH216625 3.396 1.504 1.241 0.2642 -0.0277 -0.3498 35521TIP3 H116626 3.486 1.502 1.272 -0.6761 2.9233 3.1686 35521TIP3 H216627 3.391 1.584 1.188 -0.4274 0.1666 0.0036 35522TIP3 OH216628 11.190 1.067 0.458 -0.5435 -0.1759 0.1068 35522TIP3 H116629 11.229 1.111 0.382 1.2460 -1.3552 0.2973 35522TIP3 H216630 11.209 0.974 0.445 2.0417 -0.2111 3.1554 35523TIP3 OH216631 7.483 1.712 2.897 -0.6887 -0.2198 0.7055 35523TIP3 H116632 7.509 1.785 2.841 -0.4735 0.0292 1.1271 35523TIP3 H216633 7.414 1.667 2.848 -1.4869 0.8090 0.8413 35524TIP3 OH216634 7.199 0.524 2.253 0.6469 0.1624 -0.3220 35524TIP3 H116635 7.171 0.551 2.341 0.4596 1.2136 -0.6902 35524TIP3 H216636 7.293 0.507 2.262 0.9631 1.8040 -0.2568 35525TIP3 OH216637 11.365 7.576 22.409 -0.1863 -0.1006 0.2186 35525TIP3 H116638 11.417 7.619 22.477 0.3554 0.0150 -0.2511 35525TIP3 H216639 11.274 7.597 22.430 0.0533 1.0184 0.1775 35526TIP3 OH216640 8.355 5.573 22.013 0.0912 0.1758 0.2881 35526TIP3 H116641 8.409 5.539 21.941 0.0071 0.7499 -0.0462 35526TIP3 H216642 8.307 5.646 21.975 0.1014 0.5312 0.9523 35527TIP3 OH216643 8.857 1.144 20.757 -0.4095 0.2131 -0.2719 35527TIP3 H116644 8.851 1.120 20.850 -0.3200 0.9747 -0.0599 35527TIP3 H216645 8.927 1.089 20.723 0.1218 0.5054 0.3180 35528TIP3 OH216646 9.074 8.810 21.777 -0.0070 0.0420 -0.3380 35528TIP3 H116647 8.979 8.822 21.779 -0.0097 0.0281 -0.3726 35528TIP3 H216648 9.096 8.781 21.866 -0.1732 -1.0336 -0.6385 35529TIP3 OH216649 5.118 0.893 0.235 0.0099 0.0352 0.3259 35529TIP3 H116650 5.025 0.893 0.256 -0.0063 0.8153 0.2634 35529TIP3 H216651 5.161 0.884 0.321 -0.1233 -2.7935 0.1968 35530TIP3 OH216652 4.829 0.874 19.775 -0.1303 0.2461 0.1228 35530TIP3 H116653 4.867 0.956 19.743 0.0252 0.2964 0.4323 35530TIP3 H216654 4.797 0.896 19.863 -3.0775 0.8781 -0.9988 35531TIP3 OH216655 1.389 7.005 20.920 0.2248 0.2293 0.4543 35531TIP3 H116656 1.318 7.014 20.855 -0.7702 -0.0699 1.4576 35531TIP3 H216657 1.404 6.910 20.925 0.6985 0.2909 0.2567 35532TIP3 OH216658 10.090 4.041 21.356 0.5775 0.0299 0.0365 35532TIP3 H116659 10.104 4.024 21.263 0.6797 0.2499 0.0115 35532TIP3 H216660 9.996 4.025 21.369 0.6066 -0.2152 -0.0567 35533TIP3 OH216661 9.551 0.347 1.227 0.6865 0.0973 -0.2128 35533TIP3 H116662 9.535 0.440 1.219 1.2071 0.0968 -1.5450 35533TIP3 H216663 9.618 0.340 1.295 1.5060 0.8057 -0.9231 35534TIP3 OH216664 10.029 10.385 21.098 -0.0860 0.6103 0.1196 35534TIP3 H116665 9.975 10.462 21.079 2.1190 1.9553 -1.1186 35534TIP3 H216666 10.053 10.351 21.012 0.4759 -0.3441 0.6374 35535TIP3 OH216667 1.498 11.172 19.859 0.7005 -0.2313 -0.2731 35535TIP3 H116668 1.449 11.101 19.902 1.3742 -0.0446 0.8290 35535TIP3 H216669 1.489 11.153 19.766 -0.9681 -0.5346 -0.0765 35536TIP3 OH216670 9.382 3.584 3.177 0.3545 0.3170 -0.0420 35536TIP3 H116671 9.474 3.590 3.149 0.2083 -1.1033 -0.8967 35536TIP3 H216672 9.341 3.662 3.140 0.4497 -0.8613 -2.8211 35537TIP3 OH216673 4.824 5.949 0.626 -0.3884 0.0864 -0.4877 35537TIP3 H116674 4.841 5.965 0.719 2.7033 -0.0853 -0.9455 35537TIP3 H216675 4.752 6.008 0.604 -2.5270 -1.2057 2.3985 35538TIP3 OH216676 9.365 1.983 20.768 0.0505 -0.1104 -1.2581 35538TIP3 H116677 9.327 1.917 20.827 1.6678 0.8588 1.0359 35538TIP3 H216678 9.453 1.951 20.749 1.0204 1.4848 0.2487 35539TIP3 OH216679 0.162 5.712 0.144 -0.6745 0.3471 -0.2350 35539TIP3 H116680 0.139 5.671 0.227 0.8224 -0.6496 -0.2794 35539TIP3 H216681 0.132 5.803 0.153 0.0832 0.4517 1.6805 35540TIP3 OH216682 2.852 6.878 2.858 0.3596 0.3419 -0.0641 35540TIP3 H116683 2.910 6.921 2.795 -1.1373 0.6335 -1.3120 35540TIP3 H216684 2.907 6.811 2.899 1.8321 1.2491 -0.4523 35541TIP3 OH216685 10.910 3.274 21.825 -0.1417 -0.1126 -0.3527 35541TIP3 H116686 10.934 3.276 21.917 -2.0075 -0.8135 0.1960 35541TIP3 H216687 10.991 3.251 21.779 0.5316 -1.0336 1.2309 35542TIP3 OH216688 11.358 8.169 19.355 -0.0551 0.2366 0.1274 35542TIP3 H116689 11.419 8.206 19.292 -0.8202 -0.1082 -0.8498 35542TIP3 H216690 11.390 8.080 19.371 -0.0358 0.2184 -0.0194 35543TIP3 OH216691 5.640 5.819 20.543 -0.2741 -0.0683 0.0167 35543TIP3 H116692 5.603 5.816 20.631 2.4719 -1.4345 1.2540 35543TIP3 H216693 5.628 5.730 20.509 1.0171 -0.3062 0.1274 35544TIP3 OH216694 9.151 9.784 21.534 0.2327 -0.0800 -0.6248 35544TIP3 H116695 9.109 9.702 21.509 0.3732 0.0166 -1.2013 35544TIP3 H216696 9.090 9.824 21.596 0.7452 -1.1831 0.6274 35545TIP3 OH216697 11.534 2.369 19.878 0.0238 -0.1592 -0.0978 35545TIP3 H116698 11.488 2.358 19.795 -1.8025 1.1241 0.6768 35545TIP3 H216699 11.476 2.424 19.930 1.3191 -0.5909 1.8924 35546TIP3 OH216700 1.164 2.209 17.920 0.1291 0.1741 -0.1683 35546TIP3 H116701 1.194 2.299 17.935 0.2974 0.0187 0.4535 35546TIP3 H216702 1.069 2.217 17.908 0.0329 0.3455 0.6716 35547TIP3 OH216703 1.474 4.204 21.046 -0.0375 0.4645 0.2650 35547TIP3 H116704 1.510 4.128 20.999 -0.4880 -0.2745 1.0947 35547TIP3 H216705 1.542 4.228 21.109 -0.1167 0.4137 0.3696 35548TIP3 OH216706 2.966 8.285 2.970 -0.7216 0.2095 -0.5098 35548TIP3 H116707 2.913 8.338 3.030 -1.8214 -0.3319 -0.9607 35548TIP3 H216708 2.938 8.313 2.883 -1.2439 -1.0106 -0.7558 35549TIP3 OH216709 2.149 0.503 21.615 0.3520 -0.5044 0.5132 35549TIP3 H116710 2.198 0.579 21.584 1.3211 -0.1639 2.7028 35549TIP3 H216711 2.216 0.436 21.630 -0.1736 -0.8976 1.1404 35550TIP3 OH216712 0.907 5.055 21.316 0.6222 -0.2469 0.3580 35550TIP3 H116713 0.982 5.064 21.258 -0.6107 1.2637 -1.1011 35550TIP3 H216714 0.833 5.040 21.257 -0.4580 -0.1984 1.6521 35551TIP3 OH216715 6.157 7.130 2.339 0.3296 0.2313 1.0042 35551TIP3 H116716 6.074 7.129 2.387 -0.3446 1.8028 -0.0640 35551TIP3 H216717 6.174 7.223 2.321 1.9973 -0.1051 0.6298 35552TIP3 OH216718 6.730 4.600 3.412 0.9921 0.0797 0.4550 35552TIP3 H116719 6.712 4.564 3.499 0.7849 -0.4419 0.1991 35552TIP3 H216720 6.707 4.530 3.351 0.4987 0.6677 -0.0582 35553TIP3 OH216721 5.410 4.829 22.128 0.0740 0.0502 0.4895 35553TIP3 H116722 5.409 4.883 22.207 0.1860 -0.0606 0.5669 35553TIP3 H216723 5.467 4.875 22.067 -0.6906 0.5853 0.1577 35554TIP3 OH216724 7.401 4.007 3.569 -0.4412 0.3013 0.0778 35554TIP3 H116725 7.482 3.988 3.522 -0.6722 2.7842 -1.5067 35554TIP3 H216726 7.336 3.951 3.528 -0.3300 1.3556 -1.6410 35555TIP3 OH216727 2.732 9.986 0.510 0.7300 -0.4448 -0.1618 35555TIP3 H116728 2.814 9.947 0.540 1.1799 -0.3418 -1.2509 35555TIP3 H216729 2.756 10.044 0.439 0.1453 2.3551 1.7836 35556TIP3 OH216730 3.700 4.309 0.888 -0.5515 -0.4130 0.1957 35556TIP3 H116731 3.771 4.250 0.864 -0.7326 -0.2707 -0.7433 35556TIP3 H216732 3.686 4.362 0.810 -1.6068 -0.3591 0.4048 35557TIP3 OH216733 1.958 0.704 3.275 0.0443 0.8234 -0.2891 35557TIP3 H116734 2.038 0.660 3.306 0.9499 2.2277 -0.5431 35557TIP3 H216735 1.890 0.638 3.284 1.0123 -0.0581 1.0203 35558TIP3 OH216736 11.344 10.393 2.238 -0.3113 -0.6579 -0.4679 35558TIP3 H116737 11.416 10.342 2.201 -0.8785 -0.7447 -1.4769 35558TIP3 H216738 11.362 10.395 2.332 1.1207 -0.5086 -0.7164 35559TIP3 OH216739 5.276 3.336 20.414 0.0316 0.0633 -0.1186 35559TIP3 H116740 5.250 3.325 20.505 -3.8557 1.4463 -0.8372 35559TIP3 H216741 5.271 3.248 20.376 1.8877 -0.5558 0.9360 35560TIP3 OH216742 8.967 2.910 21.828 0.7305 -0.5667 -0.0557 35560TIP3 H116743 8.969 2.955 21.912 1.3429 1.0180 -0.8912 35560TIP3 H216744 8.927 2.972 21.767 1.6763 -1.0972 -1.2628 35561TIP3 OH216745 6.089 1.007 21.366 0.6933 0.2154 -0.1485 35561TIP3 H116746 6.148 1.038 21.296 0.5534 0.1813 -0.2829 35561TIP3 H216747 6.145 0.954 21.423 0.8869 0.5451 -0.0331 35562TIP3 OH216748 3.683 5.373 20.134 0.4920 -0.6536 0.1898 35562TIP3 H116749 3.607 5.327 20.171 -0.0427 0.4079 0.4426 35562TIP3 H216750 3.726 5.307 20.079 -1.6629 -0.7766 -1.4986 35563TIP3 OH216751 10.044 3.388 20.193 -0.0344 -0.0454 -0.9385 35563TIP3 H116752 10.052 3.301 20.154 -0.0422 -1.5170 2.0359 35563TIP3 H216753 10.125 3.400 20.242 -2.0381 -0.8655 3.0076 35564TIP3 OH216754 5.854 2.576 19.784 0.0401 0.3510 0.5691 35564TIP3 H116755 5.905 2.499 19.761 0.3188 0.3216 1.2468 35564TIP3 H216756 5.915 2.649 19.774 -0.2486 0.4981 -0.1596 35565TIP3 OH216757 0.701 2.692 1.989 -0.3782 0.0028 -0.4688 35565TIP3 H116758 0.731 2.777 2.020 -1.4439 -0.5715 2.5328 35565TIP3 H216759 0.777 2.634 2.001 -0.6781 -0.1427 0.9643 35566TIP3 OH216760 7.768 0.211 20.370 0.4941 0.1694 -0.3077 35566TIP3 H116761 7.687 0.227 20.321 -0.1176 -1.2541 0.1765 35566TIP3 H216762 7.738 0.179 20.455 1.5642 0.9689 0.3844 35567TIP3 OH216763 2.143 1.803 0.718 -0.0641 -0.0934 -0.0478 35567TIP3 H116764 2.197 1.882 0.730 0.7382 -0.3963 -1.3784 35567TIP3 H216765 2.197 1.732 0.752 -0.3307 -0.2093 0.1363 35568TIP3 OH216766 7.252 11.459 0.502 0.2458 0.2488 -0.6925 35568TIP3 H116767 7.219 11.392 0.442 2.6172 0.3210 -2.2008 35568TIP3 H216768 7.229 11.542 0.460 -0.7185 0.3964 0.0680 35569TIP3 OH216769 0.207 0.309 20.990 -0.3596 0.0115 0.2330 35569TIP3 H116770 0.132 0.263 21.029 -0.6859 0.0867 -0.2984 35569TIP3 H216771 0.219 0.266 20.905 0.1127 0.0966 0.2589 35570TIP3 OH216772 8.484 0.621 0.695 0.2533 -0.2123 -0.2615 35570TIP3 H116773 8.471 0.708 0.657 -1.7398 -1.1893 -2.0139 35570TIP3 H216774 8.509 0.638 0.786 0.0767 2.1684 -0.5962 35571TIP3 OH216775 11.275 5.049 19.546 -0.0306 0.0060 -0.0372 35571TIP3 H116776 11.335 5.120 19.567 -0.3010 0.7282 -1.5680 35571TIP3 H216777 11.200 5.091 19.505 -0.3981 -1.1127 -0.5754 35572TIP3 OH216778 5.564 10.353 0.974 0.1102 0.0918 0.1499 35572TIP3 H116779 5.499 10.408 1.018 -0.4913 1.9581 -2.7643 35572TIP3 H216780 5.519 10.270 0.958 -1.3866 1.1175 -1.2248 35573TIP3 OH216781 1.347 3.353 19.975 0.0057 -0.4604 0.7103 35573TIP3 H116782 1.264 3.323 19.937 -0.0379 -0.2592 0.6459 35573TIP3 H216783 1.338 3.449 19.980 0.4763 -0.3787 0.1349 35574TIP3 OH216784 2.412 10.828 21.526 -0.0762 0.3499 0.9393 35574TIP3 H116785 2.506 10.845 21.528 0.0515 -0.2205 0.1879 35574TIP3 H216786 2.390 10.805 21.616 0.5754 0.1151 1.0451 35575TIP3 OH216787 10.041 5.916 1.437 -0.0057 -0.0921 -0.0752 35575TIP3 H116788 10.028 5.970 1.515 -2.9429 0.3403 -0.7694 35575TIP3 H216789 10.075 5.977 1.371 -1.2809 0.4704 -0.2360 35576TIP3 OH216790 9.640 0.800 22.349 0.7643 -0.3762 -0.1619 35576TIP3 H116791 9.723 0.816 22.394 1.1624 1.7773 -1.5581 35576TIP3 H216792 9.664 0.763 22.265 0.2260 -0.7594 -0.1566 35577TIP3 OH216793 5.362 4.280 1.033 0.2682 -0.1286 0.1767 35577TIP3 H116794 5.334 4.357 0.984 -0.6491 0.3141 1.3332 35577TIP3 H216795 5.412 4.228 0.971 -1.0157 0.3048 -1.2708 35578TIP3 OH216796 5.247 5.728 21.009 0.5708 0.0868 0.2870 35578TIP3 H116797 5.319 5.712 21.071 1.8661 2.5154 -0.4433 35578TIP3 H216798 5.180 5.665 21.034 1.3155 0.4243 3.7026 35579TIP3 OH216799 7.572 10.371 0.812 -0.7604 -0.1538 -0.5130 35579TIP3 H116800 7.557 10.332 0.898 0.3830 1.3980 0.4366 35579TIP3 H216801 7.557 10.465 0.825 2.9197 0.6503 -1.0452 35580TIP3 OH216802 3.799 5.716 19.391 0.0536 -0.0863 0.2620 35580TIP3 H116803 3.737 5.759 19.333 0.5755 -1.0977 -1.1054 35580TIP3 H216804 3.885 5.735 19.354 0.3799 -1.0786 0.4664 35581TIP3 OH216805 9.448 5.907 18.795 -0.2341 0.0675 0.6052 35581TIP3 H116806 9.496 5.862 18.726 -1.1358 0.5189 -0.3462 35581TIP3 H216807 9.392 5.839 18.833 -0.9812 0.1891 -0.2637 35582TIP3 OH216808 5.560 6.607 0.356 -0.3478 0.6444 -0.2587 35582TIP3 H116809 5.546 6.697 0.327 -1.0566 0.3898 -0.7212 35582TIP3 H216810 5.502 6.596 0.430 -1.8976 -0.0763 -1.5171 35583TIP3 OH216811 10.911 9.277 20.077 -0.5208 0.1598 0.3154 35583TIP3 H116812 10.990 9.223 20.087 -0.3978 -0.0518 -1.5677 35583TIP3 H216813 10.940 9.366 20.095 -0.1591 -0.0736 0.9328 35584TIP3 OH216814 7.592 4.957 1.655 -0.1553 -0.5057 -0.6533 35584TIP3 H116815 7.621 5.048 1.644 -1.5811 0.0082 -0.3839 35584TIP3 H216816 7.628 4.930 1.739 -2.0761 0.8162 0.6792 35585TIP3 OH216817 1.637 4.333 21.279 0.3694 0.4596 -0.5387 35585TIP3 H116818 1.573 4.376 21.336 0.0234 0.9109 -1.2642 35585TIP3 H216819 1.721 4.372 21.303 0.7276 -1.4100 1.7205 35586TIP3 OH216820 10.775 4.003 19.676 0.1710 -0.4914 0.1780 35586TIP3 H116821 10.757 4.034 19.765 -0.6578 0.0181 -0.1560 35586TIP3 H216822 10.868 3.979 19.678 0.1175 -0.6770 1.2287 35587TIP3 OH216823 9.206 11.410 2.379 0.2194 -0.1790 0.2017 35587TIP3 H116824 9.232 11.436 2.467 -0.3844 1.5396 -0.0798 35587TIP3 H216825 9.212 11.491 2.328 -2.5228 -0.3580 -0.5875 35588TIP3 OH216826 0.891 8.122 1.098 0.0945 -0.3637 0.7906 35588TIP3 H116827 0.842 8.100 1.018 0.5193 2.6881 -0.4571 35588TIP3 H216828 0.828 8.171 1.151 -0.1628 -2.3228 2.3676 35589TIP3 OH216829 5.605 3.273 1.540 -0.0069 0.1860 0.5613 35589TIP3 H116830 5.552 3.316 1.474 -1.3220 -0.6647 1.0204 35589TIP3 H216831 5.556 3.284 1.622 0.9995 0.2070 1.1890 35590TIP3 OH216832 11.175 3.856 3.801 0.2503 0.1335 0.0036 35590TIP3 H116833 11.127 3.777 3.824 0.3070 0.7504 2.4845 35590TIP3 H216834 11.233 3.829 3.730 2.1904 -2.7952 2.4862 35591TIP3 OH216835 1.595 1.840 20.860 -0.5862 0.4684 0.1216 35591TIP3 H116836 1.554 1.920 20.827 -1.4674 -0.7560 -1.9742 35591TIP3 H216837 1.587 1.778 20.788 3.4491 -0.4322 0.2222 35592TIP3 OH216838 4.600 4.973 22.465 0.9804 -0.0240 -0.4923 35592TIP3 H116839 4.645 4.969 22.381 1.2768 0.6224 -0.3760 35592TIP3 H216840 4.529 4.910 22.457 -0.3843 1.5827 -2.0845 35593TIP3 OH216841 7.256 9.369 0.152 0.2752 0.5116 0.0566 35593TIP3 H116842 7.282 9.375 0.060 2.1357 0.2762 0.5211 35593TIP3 H216843 7.164 9.341 0.149 0.4802 -0.1481 -1.7168 35594TIP3 OH216844 0.757 2.592 22.325 -0.0379 -0.1183 -0.1394 35594TIP3 H116845 0.674 2.615 22.284 0.8835 2.6007 -0.6853 35594TIP3 H216846 0.734 2.568 22.415 -1.5698 -1.3906 -0.8259 35595TIP3 OH216847 3.077 3.836 3.590 0.2126 -0.0826 0.1552 35595TIP3 H116848 3.031 3.897 3.648 1.6388 -0.0696 1.3258 35595TIP3 H216849 3.013 3.817 3.520 -1.0479 0.9969 0.9561 35596TIP3 OH216850 2.427 6.894 18.900 0.3182 0.5998 0.1768 35596TIP3 H116851 2.421 6.802 18.874 0.4898 0.5320 0.3734 35596TIP3 H216852 2.336 6.922 18.910 0.1445 1.1858 -2.3805 35597TIP3 OH216853 10.261 1.928 18.732 0.0253 -0.1232 0.0378 35597TIP3 H116854 10.355 1.933 18.745 0.2150 -1.2567 -0.7406 35597TIP3 H216855 10.237 1.841 18.767 -0.8083 0.3342 0.6559 35598TIP3 OH216856 5.292 5.082 20.075 0.3384 0.5504 -0.0770 35598TIP3 H116857 5.379 5.079 20.035 0.0349 0.7408 -0.7816 35598TIP3 H216858 5.271 4.991 20.096 0.7461 0.5169 0.1855 35599TIP3 OH216859 0.976 11.512 22.451 0.2635 0.3278 0.3107 35599TIP3 H116860 1.017 11.557 22.377 0.7732 -0.1698 0.2887 35599TIP3 H216861 0.903 11.569 22.476 -0.1586 0.3025 -0.8246 35600TIP3 OH216862 2.988 6.618 3.795 0.3805 -0.2535 -0.0380 35600TIP3 H116863 2.901 6.657 3.801 1.1597 1.4533 0.9851 35600TIP3 H216864 3.044 6.676 3.847 1.9356 -1.8927 0.2187 35601TIP3 OH216865 5.739 8.376 1.530 0.8001 -0.3250 0.0296 35601TIP3 H116866 5.819 8.382 1.477 2.6490 -0.6264 2.6314 35601TIP3 H216867 5.710 8.285 1.519 0.4510 -0.0738 -1.3410 35602TIP3 OH216868 8.720 0.817 22.366 -0.2942 0.1521 0.4106 35602TIP3 H116869 8.734 0.802 22.272 -3.4322 0.8324 -0.3028 35602TIP3 H216870 8.778 0.755 22.409 -1.0343 -2.5342 -2.0951 35603TIP3 OH216871 11.171 5.002 18.435 0.3068 -0.7081 0.5623 35603TIP3 H116872 11.101 5.036 18.490 -2.0352 -0.4595 -2.3372 35603TIP3 H216873 11.221 5.079 18.409 0.9729 -0.7442 1.6730 35604TIP3 OH216874 9.623 9.368 2.538 0.4945 -0.2288 0.5136 35604TIP3 H116875 9.540 9.343 2.578 0.1217 0.7351 0.3663 35604TIP3 H216876 9.599 9.430 2.469 1.1931 -1.3069 -0.7341 35605TIP3 OH216877 6.224 1.977 1.250 -0.7216 -0.4923 0.5131 35605TIP3 H116878 6.282 1.986 1.174 -0.4356 0.2862 0.8069 35605TIP3 H216879 6.257 1.901 1.297 -2.0393 -2.1572 -1.0933 35606TIP3 OH216880 3.804 5.938 0.558 0.0659 -0.1173 -0.2504 35606TIP3 H116881 3.723 5.948 0.507 -0.2248 -0.5472 0.1062 35606TIP3 H216882 3.784 5.865 0.618 0.4091 0.3502 0.4424 35607TIP3 OH216883 7.180 1.768 19.363 0.0992 -0.1451 0.0526 35607TIP3 H116884 7.230 1.804 19.290 0.3292 0.0787 0.3186 35607TIP3 H216885 7.130 1.695 19.325 0.3513 -0.1410 -0.2876 35608TIP3 OH216886 1.468 4.879 22.468 -0.7344 -0.0740 0.6948 35608TIP3 H116887 1.412 4.826 22.410 -0.5497 0.0149 0.4335 35608TIP3 H216888 1.514 4.815 22.522 0.5899 -0.2827 -0.6100 35609TIP3 OH216889 4.798 3.479 0.711 0.5549 -0.6495 -0.1681 35609TIP3 H116890 4.784 3.554 0.770 2.8896 1.0524 -1.6463 35609TIP3 H216891 4.752 3.504 0.631 0.8485 -1.0736 -0.4657 35610TIP3 OH216892 9.330 6.695 2.029 -0.5213 -0.1530 -0.3144 35610TIP3 H116893 9.324 6.767 1.966 0.4163 0.0976 -0.1406 35610TIP3 H216894 9.418 6.660 2.016 -1.5391 -2.4055 -1.5871 35611TIP3 OH216895 9.183 6.729 20.560 -0.1007 -0.1853 -0.1722 35611TIP3 H116896 9.119 6.658 20.555 -1.2131 0.7238 0.6081 35611TIP3 H216897 9.131 6.809 20.547 0.9910 0.5463 -0.1972 35612TIP3 OH216898 1.886 5.930 2.430 0.0290 0.0428 -0.0198 35612TIP3 H116899 1.811 5.931 2.490 0.8571 -1.2086 1.0902 35612TIP3 H216900 1.945 5.997 2.463 0.3386 -0.4241 0.3888 35613TIP3 OH216901 10.100 3.839 22.437 -0.1914 -0.4602 -0.0920 35613TIP3 H116902 10.182 3.889 22.443 -0.7308 0.2716 2.6273 35613TIP3 H216903 10.112 3.766 22.498 -2.1934 0.7626 1.9131 35614TIP3 OH216904 2.439 7.983 22.411 0.3139 -0.2186 0.3869 35614TIP3 H116905 2.415 8.067 22.449 -1.0450 -0.2685 -0.2785 35614TIP3 H216906 2.412 7.990 22.319 -0.4148 -1.5967 0.4732 35615TIP3 OH216907 7.314 6.105 20.104 -0.3233 -0.0357 -0.1186 35615TIP3 H116908 7.382 6.167 20.078 1.6309 -2.0092 -0.0614 35615TIP3 H216909 7.239 6.159 20.130 1.3259 2.2570 0.1100 35616TIP3 OH216910 4.803 4.290 22.430 -0.0024 0.0423 0.1704 35616TIP3 H116911 4.890 4.257 22.408 -0.6956 -1.4449 -0.4643 35616TIP3 H216912 4.820 4.369 22.481 1.7253 -0.7745 0.9531 35617TIP3 OH216913 7.744 1.268 20.266 0.4183 -0.3153 -0.3484 35617TIP3 H116914 7.701 1.183 20.259 1.4010 -0.7854 -0.7056 35617TIP3 H216915 7.714 1.317 20.190 2.1995 -1.4233 -1.8411 35618TIP3 OH216916 7.315 8.581 20.018 0.0954 -0.0919 0.0998 35618TIP3 H116917 7.223 8.597 19.996 0.0811 1.9804 1.4219 35618TIP3 H216918 7.326 8.619 20.105 2.7182 1.7674 -0.9073 35619TIP3 OH216919 0.115 0.113 19.902 0.0193 0.2283 0.1587 35619TIP3 H116920 0.072 0.195 19.925 0.2268 -0.0181 1.5098 35619TIP3 H216921 0.195 0.112 19.954 -0.8309 -1.6054 1.5994 35620TIP3 OH216922 3.515 0.086 2.620 -0.3505 0.3104 0.2444 35620TIP3 H116923 3.441 0.026 2.635 -0.3723 0.7211 1.9029 35620TIP3 H216924 3.474 0.165 2.585 -0.4588 -0.1651 -0.7398 35621TIP3 OH216925 0.403 11.345 20.159 -1.0893 -0.0954 -0.5350 35621TIP3 H116926 0.324 11.344 20.106 -1.9046 -0.8476 0.6405 35621TIP3 H216927 0.444 11.259 20.143 -0.3905 0.3629 -1.2857 35622TIP3 OH216928 2.029 4.229 19.264 -0.0908 0.0859 -0.1315 35622TIP3 H116929 1.948 4.183 19.283 -0.8248 1.6961 0.8946 35622TIP3 H216930 2.046 4.282 19.342 1.4042 0.5552 -0.7236 35623TIP3 OH216931 1.152 3.362 0.600 -0.2854 0.0567 -0.3265 35623TIP3 H116932 1.209 3.285 0.597 1.6145 1.4355 -1.6481 35623TIP3 H216933 1.120 3.372 0.510 -0.4196 0.8603 -0.1995 35624TIP3 OH216934 4.052 2.775 22.447 -0.5655 -0.1294 0.4790 35624TIP3 H116935 4.109 2.737 22.514 0.9786 2.7073 0.9229 35624TIP3 H216936 3.966 2.735 22.463 0.3421 -1.4220 2.4992 35625TIP3 OH216937 2.727 1.078 19.278 -0.2493 -0.7326 -0.0295 35625TIP3 H116938 2.776 1.158 19.258 -1.7683 0.5429 1.0830 35625TIP3 H216939 2.775 1.008 19.232 0.8866 0.8503 -1.3778 35626TIP3 OH216940 10.096 6.046 20.520 0.1717 0.5321 -0.2804 35626TIP3 H116941 10.076 5.954 20.500 -0.2594 0.1196 1.8304 35626TIP3 H216942 10.038 6.068 20.593 0.6763 2.3154 -0.3833 35627TIP3 OH216943 5.850 4.137 21.256 1.2668 -0.2133 0.2180 35627TIP3 H116944 5.860 4.123 21.162 -0.3115 1.9092 -0.3560 35627TIP3 H216945 5.809 4.057 21.288 0.1176 -0.2673 -1.2722 35628TIP3 OH216946 10.005 6.318 19.750 0.4631 -0.0884 0.1592 35628TIP3 H116947 10.090 6.361 19.759 0.0772 0.2461 2.9540 35628TIP3 H216948 9.964 6.362 19.675 1.6527 1.6563 0.4692 35629TIP3 OH216949 4.973 6.789 0.604 -0.4929 0.4083 0.1993 35629TIP3 H116950 4.915 6.722 0.568 0.9109 -0.1335 -1.1731 35629TIP3 H216951 5.061 6.758 0.584 0.3025 1.2378 2.1758 35630TIP3 OH216952 4.531 9.559 22.492 -0.3666 -0.1033 0.1616 35630TIP3 H116953 4.461 9.615 22.526 -0.7462 0.0251 -0.8150 35630TIP3 H216954 4.496 9.470 22.499 -1.0949 0.0382 -1.3571 35631TIP3 OH216955 1.574 5.390 3.493 -0.1299 0.2518 0.1710 35631TIP3 H116956 1.498 5.354 3.448 -0.3645 1.1743 -0.1813 35631TIP3 H216957 1.649 5.360 3.440 -0.0745 -1.9889 1.3773 35632TIP3 OH216958 1.474 0.833 2.318 0.6083 0.1962 0.0603 35632TIP3 H116959 1.488 0.771 2.247 1.3060 0.6078 -0.1697 35632TIP3 H216960 1.386 0.814 2.349 0.5803 -0.4909 -0.4165 35633TIP3 OH216961 8.345 0.194 21.084 -0.0651 -0.5140 0.2485 35633TIP3 H116962 8.352 0.162 20.994 0.1420 0.1341 0.0232 35633TIP3 H216963 8.268 0.251 21.083 1.2126 1.3029 -0.1130 35634TIP3 OH216964 8.932 0.426 2.681 -0.0262 -0.3841 0.4513 35634TIP3 H116965 8.984 0.410 2.760 -1.0424 1.3057 1.5324 35634TIP3 H216966 8.842 0.428 2.712 -0.2888 3.5528 -0.0184 35635TIP3 OH216967 7.434 6.526 20.163 -0.2785 -0.4455 -0.3612 35635TIP3 H116968 7.363 6.571 20.118 0.7040 0.4194 -1.0978 35635TIP3 H216969 7.458 6.454 20.105 -0.1580 -0.3705 -0.4045 35636TIP3 OH216970 2.422 5.323 0.212 0.5590 -0.7409 0.3652 35636TIP3 H116971 2.375 5.276 0.281 -0.1733 1.3903 1.3974 35636TIP3 H216972 2.494 5.366 0.258 0.5899 -0.0085 -0.3517 35637TIP3 OH216973 7.775 6.309 3.606 -0.0944 -0.0913 0.1028 35637TIP3 H116974 7.783 6.336 3.697 -0.6225 -2.2489 0.8631 35637TIP3 H216975 7.865 6.294 3.577 0.0436 0.0509 0.4507 35638TIP3 OH216976 8.576 4.072 4.049 -0.1097 -0.0310 -0.5026 35638TIP3 H116977 8.659 4.048 4.090 -1.2546 -1.8553 0.9070 35638TIP3 H216978 8.601 4.125 3.973 2.1720 2.3943 1.7535 35639TIP3 OH216979 9.054 6.183 0.715 -0.0924 -0.0097 -0.0386 35639TIP3 H116980 9.028 6.151 0.628 2.4685 -0.7560 -0.6236 35639TIP3 H216981 9.028 6.275 0.716 0.1477 0.1138 -1.7720 35640TIP3 OH216982 10.532 10.041 22.208 0.6121 0.1523 0.0456 35640TIP3 H116983 10.569 9.969 22.258 -0.4529 0.5805 1.5152 35640TIP3 H216984 10.496 10.000 22.129 1.4384 -0.6668 0.0755 35641TIP3 OH216985 4.866 10.401 21.419 -0.0563 0.4109 0.1877 35641TIP3 H116986 4.912 10.320 21.396 1.2707 1.1394 0.1999 35641TIP3 H216987 4.890 10.418 21.510 -0.2780 0.8674 0.1647 35642TIP3 OH216988 2.651 8.393 21.566 -0.3827 -0.0864 -0.5919 35642TIP3 H116989 2.579 8.451 21.590 -0.3433 -0.5284 0.6428 35642TIP3 H216990 2.729 8.435 21.603 -0.4539 -1.3105 1.0820 35643TIP3 OH216991 0.257 3.172 2.324 -0.0329 -0.1974 -0.4118 35643TIP3 H116992 0.290 3.148 2.238 0.7096 -1.0816 0.0965 35643TIP3 H216993 0.224 3.090 2.361 -0.4368 0.1895 0.1030 35644TIP3 OH216994 7.860 11.380 2.077 -0.2221 -0.1473 -0.1556 35644TIP3 H116995 7.773 11.342 2.083 -0.6328 0.5217 -1.3811 35644TIP3 H216996 7.876 11.419 2.163 -1.0275 -0.4810 0.1513 35645TIP3 OH216997 0.362 3.536 21.090 -0.0557 0.3439 -0.3529 35645TIP3 H116998 0.277 3.565 21.059 0.6356 1.1306 -1.5953 35645TIP3 H216999 0.417 3.614 21.087 0.6260 -0.0698 0.7780 35646TIP3 OH217000 5.224 5.319 2.187 -0.6938 -0.0086 -0.2149 35646TIP3 H117001 5.162 5.265 2.236 -0.4910 -0.9314 -0.9620 35646TIP3 H217002 5.179 5.340 2.106 0.4108 -1.7547 -1.3327 35647TIP3 OH217003 3.243 10.083 19.488 -0.4775 0.6292 0.3990 35647TIP3 H117004 3.188 10.065 19.565 0.2465 1.2853 1.0887 35647TIP3 H217005 3.296 10.004 19.478 2.3236 1.9407 3.1011 35648TIP3 OH217006 3.255 1.401 20.917 -0.3676 0.0210 0.0563 35648TIP3 H117007 3.291 1.344 20.850 0.2104 -1.1119 1.2679 35648TIP3 H217008 3.330 1.427 20.970 -0.9688 -0.2903 1.1022 35649TIP3 OH217009 2.547 7.245 18.672 0.5526 -0.4559 -0.0321 35649TIP3 H117010 2.497 7.237 18.754 0.3899 -0.6262 -0.1452 35649TIP3 H217011 2.480 7.241 18.603 0.4899 1.3583 -0.1370 35650TIP3 OH217012 3.478 2.957 19.000 0.1239 -0.3431 -0.2743 35650TIP3 H117013 3.472 3.043 18.957 -0.1778 -0.0632 0.3048 35650TIP3 H217014 3.571 2.938 19.005 0.2826 0.5653 0.7426 35651TIP3 OH217015 1.207 1.992 1.480 0.2458 -0.0328 -0.4797 35651TIP3 H117016 1.242 2.061 1.536 0.6876 -2.2019 2.0998 35651TIP3 H217017 1.267 1.918 1.492 -2.2386 -2.1254 -0.1009 35652TIP3 OH217018 7.568 5.521 22.227 0.5311 0.2979 0.4026 35652TIP3 H117019 7.621 5.507 22.149 -0.7685 0.1241 -0.4831 35652TIP3 H217020 7.494 5.574 22.197 1.2733 2.4285 2.0352 35653TIP3 OH217021 0.065 1.604 21.334 -0.6591 -0.4658 -0.4781 35653TIP3 H117022 0.068 1.528 21.392 -1.4636 -0.2623 -0.1469 35653TIP3 H217023 0.070 1.679 21.392 0.7879 -0.2497 -0.8512 35654TIP3 OH217024 0.134 8.712 1.737 -0.0003 0.1468 0.3946 35654TIP3 H117025 0.210 8.661 1.707 -0.1566 -0.1662 0.5216 35654TIP3 H217026 0.116 8.679 1.825 -0.2511 0.2556 0.3847 35655TIP3 OH217027 3.614 10.830 19.990 0.0486 -0.2423 0.0881 35655TIP3 H117028 3.627 10.755 19.932 1.6761 -0.3541 0.5409 35655TIP3 H217029 3.544 10.880 19.949 0.0329 -1.1740 -1.0850 35656TIP3 OH217030 4.009 9.127 22.269 0.2932 0.1361 -0.5977 35656TIP3 H117031 4.077 9.061 22.284 -0.6655 -1.6725 -3.4454 35656TIP3 H217032 3.934 9.097 22.321 -0.2703 -1.3438 -2.1813 35657TIP3 OH217033 10.199 0.503 19.804 0.4587 -0.4380 -0.1083 35657TIP3 H117034 10.249 0.562 19.747 1.5200 -1.5174 -0.3285 35657TIP3 H217035 10.122 0.479 19.752 1.2079 -1.0840 -0.9370 35658TIP3 OH217036 9.576 2.470 18.889 -0.2953 0.7744 0.4172 35658TIP3 H117037 9.546 2.460 18.798 -2.2524 1.1527 0.9765 35658TIP3 H217038 9.526 2.404 18.938 -0.6985 1.8376 1.4937 35659TIP3 OH217039 1.642 2.485 19.351 -0.2289 0.0113 -0.1102 35659TIP3 H117040 1.685 2.406 19.319 -1.4712 0.1747 -2.3996 35659TIP3 H217041 1.693 2.557 19.312 1.3624 0.4768 2.5563 35660TIP3 OH217042 4.817 3.848 21.605 0.0453 -0.2136 0.3473 35660TIP3 H117043 4.850 3.772 21.557 0.6858 1.9091 -2.9302 35660TIP3 H217044 4.726 3.857 21.576 0.6214 1.4516 -1.1607 35661TIP3 OH217045 6.603 6.908 20.917 -0.0347 0.2205 -0.0007 35661TIP3 H117046 6.580 6.998 20.892 0.8558 0.4889 0.1329 35661TIP3 H217047 6.669 6.918 20.985 1.1850 -0.5301 -1.0381 35662TIP3 OH217048 0.622 10.457 0.456 -0.0319 -0.6032 -0.1638 35662TIP3 H117049 0.715 10.451 0.479 0.1756 1.5248 -0.2756 35662TIP3 H217050 0.621 10.477 0.363 -0.4892 1.6257 0.2818 35663TIP3 OH217051 11.408 4.619 0.997 -0.5131 0.7150 -0.1599 35663TIP3 H117052 11.468 4.668 0.940 0.9291 -0.3674 0.3844 35663TIP3 H217053 11.463 4.586 1.068 -1.7106 -0.5125 0.2450 35664TIP3 OH217054 0.164 0.136 21.514 0.2927 -0.4519 -0.6200 35664TIP3 H117055 0.186 0.227 21.494 -2.6913 0.5965 0.3224 35664TIP3 H217056 0.116 0.106 21.437 -0.3690 -0.5817 -0.1593 35665TIP3 OH217057 9.605 9.274 20.103 0.8139 -0.0157 -0.0358 35665TIP3 H117058 9.598 9.183 20.132 0.5251 0.8899 3.0186 35665TIP3 H217059 9.520 9.292 20.063 0.9893 -1.1339 -0.9953 35666TIP3 OH217060 11.400 4.307 21.430 -0.5845 -0.1354 -0.0593 35666TIP3 H117061 11.309 4.299 21.457 -0.4347 0.8552 0.8081 35666TIP3 H217062 11.429 4.216 21.415 -1.6398 -0.4685 -0.1440 35667TIP3 OH217063 4.824 1.883 3.322 0.1548 0.3710 -0.0953 35667TIP3 H117064 4.794 1.930 3.244 -3.2344 -0.7273 0.3853 35667TIP3 H217065 4.799 1.940 3.395 0.3918 -0.0290 0.3030 35668TIP3 OH217066 11.152 5.468 21.391 0.2763 0.2260 0.1259 35668TIP3 H117067 11.156 5.478 21.296 -2.6569 -0.4324 -0.1489 35668TIP3 H217068 11.140 5.556 21.425 -1.3183 0.2264 -0.3689 35669TIP3 OH217069 8.888 11.159 2.157 -0.3859 -0.2814 -0.1594 35669TIP3 H117070 8.818 11.216 2.189 0.5846 0.5709 0.5128 35669TIP3 H217071 8.898 11.182 2.065 2.2545 3.2423 0.7697 35670TIP3 OH217072 2.630 4.640 21.327 -0.0843 0.2710 0.2577 35670TIP3 H117073 2.624 4.583 21.250 -1.7627 0.7403 -0.0073 35670TIP3 H217074 2.539 4.656 21.351 0.4069 0.7572 1.8995 35671TIP3 OH217075 7.181 11.499 21.419 0.0124 -0.5441 -0.1631 35671TIP3 H117076 7.092 11.507 21.453 0.5203 0.8594 0.9649 35671TIP3 H217077 7.183 11.558 21.343 0.0144 -0.4528 -0.0917 35672TIP3 OH217078 10.195 0.534 1.045 -0.4323 -0.0251 -0.1871 35672TIP3 H117079 10.216 0.617 1.004 -0.0809 -0.2349 -0.4378 35672TIP3 H217080 10.119 0.501 0.997 -2.8219 1.7529 2.0812 35673TIP3 OH217081 10.425 5.268 3.199 -0.4567 0.0922 0.0492 35673TIP3 H117082 10.431 5.177 3.231 -1.2329 0.3362 0.9399 35673TIP3 H217083 10.502 5.278 3.143 -0.8325 -1.3977 -0.8031 35674TIP3 OH217084 3.603 10.823 19.615 -0.4595 0.9375 0.4138 35674TIP3 H117085 3.544 10.839 19.541 -0.2669 1.6791 0.4167 35674TIP3 H217086 3.686 10.797 19.574 -1.0544 -1.2022 0.4224 35675TIP3 OH217087 8.341 0.031 22.390 0.1279 0.3688 -0.1479 35675TIP3 H117088 8.312 0.109 22.343 0.3219 0.7934 0.4316 35675TIP3 H217089 8.277 -0.036 22.365 -1.6733 1.3811 1.4318 35676TIP3 OH217090 2.734 3.791 19.925 -0.6014 -0.2681 -0.2616 35676TIP3 H117091 2.645 3.782 19.890 -1.2892 -2.2410 1.7078 35676TIP3 H217092 2.722 3.784 20.020 1.6226 -0.1953 0.0555 35677TIP3 OH217093 6.887 0.372 22.418 -0.1900 -0.1736 -0.1564 35677TIP3 H117094 6.910 0.320 22.340 1.8868 3.0744 -1.9078 35677TIP3 H217095 6.812 0.425 22.389 -1.9273 -1.6047 1.4344 35678TIP3 OH217096 11.484 7.608 19.793 -0.1604 0.0457 -0.9762 35678TIP3 H117097 11.540 7.609 19.716 -1.0326 -0.2197 -1.6297 35678TIP3 H217098 11.469 7.516 19.811 0.7554 0.0765 0.0697 35679TIP3 OH217099 9.946 10.187 0.100 -0.8173 0.0835 0.3576 35679TIP3 H117100 9.995 10.267 0.122 -0.7231 -0.0037 0.4640 35679TIP3 H217101 9.946 10.185 0.004 0.0313 -0.3046 0.3512 35680TIP3 OH217102 7.393 7.723 1.608 -0.5184 0.3192 0.3353 35680TIP3 H117103 7.361 7.807 1.577 -1.5675 -0.3859 -0.5371 35680TIP3 H217104 7.427 7.742 1.696 0.1182 1.8160 -0.1968 35681TIP3 OH217105 7.578 5.226 1.696 -0.0432 -0.0523 -0.6006 35681TIP3 H117106 7.641 5.296 1.717 -1.1421 0.4749 1.1063 35681TIP3 H217107 7.499 5.273 1.670 0.0059 -0.7153 -2.0370 35682TIP3 OH217108 10.100 1.190 22.180 -0.6144 0.2798 -0.4922 35682TIP3 H117109 10.133 1.277 22.159 -0.5092 -0.2082 -2.5143 35682TIP3 H217110 10.083 1.149 22.095 0.6174 -2.1794 0.3616 35683TIP3 OH217111 0.196 7.445 21.414 -0.2060 0.4138 0.4620 35683TIP3 H117112 0.158 7.443 21.502 -1.5690 -0.9883 -0.1149 35683TIP3 H217113 0.228 7.356 21.400 1.8824 1.1332 0.2769 35684TIP3 OH217114 0.794 2.306 20.246 -0.2993 0.3901 0.4202 35684TIP3 H117115 0.790 2.316 20.341 -1.9151 0.4472 0.3672 35684TIP3 H217116 0.884 2.278 20.229 -0.0982 -0.0225 1.9972 35685TIP3 OH217117 3.404 11.428 2.797 -0.0019 -0.1064 0.4169 35685TIP3 H117118 3.497 11.405 2.791 0.4035 1.6875 -2.6198 35685TIP3 H217119 3.362 11.377 2.727 -1.0874 0.0352 0.9404 35686TIP3 OH217120 7.630 4.290 3.933 0.2772 0.1270 0.1875 35686TIP3 H117121 7.635 4.198 3.959 0.5067 -0.2686 -1.1817 35686TIP3 H217122 7.593 4.288 3.845 -2.8157 1.5710 1.3052 35687TIP3 OH217123 10.514 6.466 21.682 -0.4253 -0.2846 -0.5725 35687TIP3 H117124 10.474 6.550 21.663 1.1651 0.3958 -1.1058 35687TIP3 H217125 10.585 6.458 21.618 -0.3618 -1.9036 -0.3546 35688TIP3 OH217126 8.303 9.278 20.630 0.2424 -0.2004 0.4068 35688TIP3 H117127 8.291 9.314 20.717 0.8111 0.6275 0.1490 35688TIP3 H217128 8.222 9.302 20.583 0.8914 1.3895 0.0321 35689TIP3 OH217129 2.565 7.980 21.400 0.0408 0.3542 -0.1982 35689TIP3 H117130 2.633 8.048 21.396 0.4763 -0.0711 -0.0746 35689TIP3 H217131 2.503 8.012 21.466 0.6773 0.2415 0.4657 35690TIP3 OH217132 3.871 7.351 19.889 0.8466 0.4772 0.0324 35690TIP3 H117133 3.799 7.412 19.874 0.3210 -0.1269 0.0741 35690TIP3 H217134 3.938 7.404 19.932 -0.0270 0.7667 1.0660 35691TIP3 OH217135 1.229 3.600 2.446 0.2144 -0.3327 0.2142 35691TIP3 H117136 1.218 3.558 2.360 0.7616 -1.6324 0.7508 35691TIP3 H217137 1.194 3.536 2.508 0.6263 0.2179 1.0321 35692TIP3 OH217138 4.275 0.506 19.373 0.2403 0.0614 -0.2363 35692TIP3 H117139 4.316 0.513 19.286 2.0425 -1.0072 0.4765 35692TIP3 H217140 4.247 0.415 19.379 1.1622 -0.1673 0.7308 35693TIP3 OH217141 5.252 3.353 1.766 0.4606 -0.0587 0.7328 35693TIP3 H117142 5.185 3.352 1.834 0.5754 -0.3996 0.8416 35693TIP3 H217143 5.321 3.297 1.799 0.1985 -0.8390 0.0092 35694TIP3 OH217144 3.796 0.438 22.171 0.6062 0.2348 0.1341 35694TIP3 H117145 3.725 0.388 22.129 0.1325 1.0205 -0.0366 35694TIP3 H217146 3.874 0.385 22.157 0.2449 -0.1017 -0.6980 35695TIP3 OH217147 6.598 1.355 20.782 -0.0295 -0.2510 0.5287 35695TIP3 H117148 6.675 1.301 20.762 -0.4476 -1.0622 1.0491 35695TIP3 H217149 6.585 1.409 20.704 0.1766 -1.1818 -0.1658 35696TIP3 OH217150 1.093 2.815 0.113 -0.5919 0.0082 -0.3457 35696TIP3 H117151 1.103 2.741 0.054 -0.3778 1.0017 -1.5937 35696TIP3 H217152 1.011 2.857 0.086 1.2286 2.5472 -2.4008 35697TIP3 OH217153 11.222 2.487 20.528 0.0764 0.2998 -0.5572 35697TIP3 H117154 11.208 2.562 20.470 0.9879 0.2116 -0.9070 35697TIP3 H217155 11.248 2.527 20.611 1.5055 0.3646 -1.0151 35698TIP3 OH217156 0.924 1.607 21.065 0.2030 -0.1306 -0.5920 35698TIP3 H117157 0.884 1.548 21.001 -0.5530 -0.0673 -0.1938 35698TIP3 H217158 0.908 1.695 21.029 -1.0235 -0.0427 0.0937 35699TIP3 OH217159 4.437 1.153 0.878 -0.2054 0.2206 -0.4163 35699TIP3 H117160 4.464 1.221 0.816 0.3583 -0.0137 -0.4376 35699TIP3 H217161 4.403 1.083 0.823 -1.4145 0.7498 -0.3598 35700TIP3 OH217162 3.587 10.176 0.436 -0.4129 0.8312 0.0454 35700TIP3 H117163 3.674 10.190 0.474 0.1928 -0.0644 -0.9683 35700TIP3 H217164 3.581 10.082 0.421 -0.2796 1.2039 -2.7893 35701TIP3 OH217165 0.572 10.885 19.563 -0.1716 0.3200 0.2281 35701TIP3 H117166 0.539 10.815 19.507 -0.2386 0.3768 0.1968 35701TIP3 H217167 0.509 10.890 19.635 0.0660 0.0572 0.4589 35702TIP3 OH217168 10.144 4.836 3.411 -0.5408 -0.3422 -0.0697 35702TIP3 H117169 10.146 4.930 3.392 -0.1915 -0.5125 -0.9273 35702TIP3 H217170 10.062 4.823 3.458 0.7608 0.8599 2.7240 35703TIP3 OH217171 10.748 8.522 18.686 0.3212 0.4024 -0.0160 35703TIP3 H117172 10.667 8.472 18.683 1.6239 -1.7930 -0.3417 35703TIP3 H217173 10.816 8.461 18.658 2.5435 1.2653 2.9142 35704TIP3 OH217174 10.566 5.654 19.293 0.6452 0.6267 0.6456 35704TIP3 H117175 10.634 5.720 19.281 -0.1462 1.2506 -0.4611 35704TIP3 H217176 10.542 5.662 19.386 0.5588 1.8890 0.5310 35705TIP3 OH217177 6.261 3.493 21.151 0.5122 0.6606 -0.1754 35705TIP3 H117178 6.197 3.422 21.144 -0.9914 1.8061 1.1012 35705TIP3 H217179 6.214 3.570 21.118 1.7130 1.2852 -0.4663 35706TIP3 OH217180 0.495 9.930 19.793 0.1665 -0.0996 0.1215 35706TIP3 H117181 0.408 9.911 19.759 0.7100 -1.3166 -0.6322 35706TIP3 H217182 0.520 10.011 19.749 -0.4018 0.0291 0.0142 35707TIP3 OH217183 10.953 2.094 2.899 -0.4015 0.1503 0.4151 35707TIP3 H117184 11.048 2.097 2.892 -0.3429 -0.7134 0.7894 35707TIP3 H217185 10.923 2.172 2.852 0.4540 0.0704 -0.2754 35708TIP3 OH217186 0.038 6.868 0.102 0.4100 -0.3457 0.2013 35708TIP3 H117187 0.011 6.777 0.108 -1.5862 0.0156 -1.7794 35708TIP3 H217188 0.131 6.865 0.079 -0.0838 -1.9793 -1.8647 35709TIP3 OH217189 10.502 0.747 21.034 0.0870 -0.1908 -0.2834 35709TIP3 H117190 10.512 0.831 21.078 2.4117 -0.5691 0.0420 35709TIP3 H217191 10.460 0.768 20.951 0.5413 1.2906 -0.1643 35710TIP3 OH217192 5.959 10.209 20.009 0.2849 -0.0007 -0.7712 35710TIP3 H117193 5.910 10.224 20.090 2.4590 1.3316 0.3669 35710TIP3 H217194 5.959 10.293 19.964 -1.2717 -0.8262 -2.4669 35711TIP3 OH217195 4.305 10.450 0.637 0.5907 0.2244 0.1758 35711TIP3 H117196 4.379 10.398 0.607 1.3881 1.8451 -0.7430 35711TIP3 H217197 4.229 10.407 0.597 0.7153 -2.5591 2.5829 35712TIP3 OH217198 11.312 7.175 22.071 0.0100 -0.6720 0.0726 35712TIP3 H117199 11.334 7.217 22.154 2.4696 0.1553 -0.9223 35712TIP3 H217200 11.306 7.247 22.008 2.3993 -1.5664 -1.2761 35713TIP3 OH217201 10.625 7.595 0.385 -0.5247 -0.2047 -0.4892 35713TIP3 H117202 10.696 7.658 0.395 -2.0034 1.4863 -0.1336 35713TIP3 H217203 10.554 7.645 0.343 -2.0161 -1.3874 0.4944 35714TIP3 OH217204 2.933 5.063 20.956 -0.2411 0.4968 0.2658 35714TIP3 H117205 2.902 5.138 21.007 -1.1983 1.3163 -1.4010 35714TIP3 H217206 2.985 5.102 20.885 0.8741 -0.5738 0.4719 35715TIP3 OH217207 6.576 0.643 0.883 0.2240 0.0865 -0.0893 35715TIP3 H117208 6.515 0.669 0.952 2.4503 0.5230 1.8825 35715TIP3 H217209 6.550 0.553 0.861 -0.8276 0.0963 1.0028 35716TIP3 OH217210 10.220 1.848 20.977 0.2073 0.8123 0.4778 35716TIP3 H117211 10.252 1.909 20.911 0.6969 -0.3163 -0.3552 35716TIP3 H217212 10.252 1.884 21.060 2.2569 0.6077 -0.1705 35717TIP3 OH217213 1.747 4.830 21.809 -0.6592 0.3843 0.2411 35717TIP3 H117214 1.721 4.921 21.795 0.2346 0.6284 0.0735 35717TIP3 H217215 1.738 4.816 21.903 -1.8733 0.2936 0.1208 35718TIP3 OH217216 7.947 0.406 18.962 -0.0442 0.3938 0.4671 35718TIP3 H117217 7.913 0.327 18.919 -0.1825 0.5398 0.3114 35718TIP3 H217218 7.950 0.472 18.893 1.0629 0.2348 0.3372 35719TIP3 OH217219 8.507 11.384 20.141 -0.0813 0.8439 -0.5110 35719TIP3 H117220 8.558 11.458 20.106 -1.7973 1.7486 -1.2391 35719TIP3 H217221 8.459 11.421 20.215 -0.2385 0.1943 -0.2806 35720TIP3 OH217222 1.064 6.737 19.585 -0.3464 0.2918 0.1805 35720TIP3 H117223 1.116 6.802 19.538 0.5403 -2.0575 -2.3366 35720TIP3 H217224 1.124 6.664 19.601 -1.4814 -0.2788 2.3057 35721TIP3 OH217225 4.469 3.062 19.960 -0.2262 0.2831 -0.1571 35721TIP3 H117226 4.393 3.006 19.947 -1.4128 1.7601 0.1670 35721TIP3 H217227 4.467 3.085 20.053 1.8126 -1.2684 0.3536 35722TIP3 OH217228 0.058 6.971 19.890 -0.0074 -0.3200 0.4507 35722TIP3 H117229 -0.007 7.040 19.882 0.6819 0.2907 -0.0126 35722TIP3 H217230 0.142 7.016 19.882 0.5228 -0.9223 2.1587 35723TIP3 OH217231 2.044 5.047 0.101 -0.0957 -0.7724 -0.1744 35723TIP3 H117232 1.949 5.050 0.085 -0.1081 0.7831 0.0735 35723TIP3 H217233 2.083 5.055 0.014 -0.1825 -1.1208 -0.2483 35724TIP3 OH217234 11.480 9.784 0.680 0.3266 0.0890 -0.5729 35724TIP3 H117235 11.437 9.804 0.596 1.7625 -0.7073 -1.5281 35724TIP3 H217236 11.549 9.849 0.687 -1.0671 1.4874 1.0611 35725TIP3 OH217237 4.680 0.955 0.507 -0.4278 0.4560 0.0140 35725TIP3 H117238 4.722 1.022 0.562 -1.3459 1.6655 -0.6948 35725TIP3 H217239 4.629 1.006 0.443 -2.9036 -0.8958 0.7659 35726TIP3 OH217240 10.701 1.327 20.579 0.0875 0.4113 0.1536 35726TIP3 H117241 10.610 1.304 20.595 -0.5548 3.2282 1.0296 35726TIP3 H217242 10.700 1.376 20.497 1.1522 -1.1008 -0.8184 35727TIP3 OH217243 6.014 2.513 20.119 -0.2713 -0.1921 -0.2742 35727TIP3 H117244 5.960 2.434 20.113 -0.3088 -0.0592 -2.5278 35727TIP3 H217245 5.958 2.583 20.084 1.0107 0.0948 -1.8704 35728TIP3 OH217246 0.106 8.050 20.461 -0.4683 -0.6636 0.3450 35728TIP3 H117247 0.165 8.013 20.395 0.1355 0.9504 -0.0714 35728TIP3 H217248 0.154 8.124 20.497 -2.0521 0.4093 0.3467 35729TIP3 OH217249 2.344 0.212 18.764 0.4382 0.6166 0.2881 35729TIP3 H117250 2.265 0.200 18.711 0.2140 -0.3876 0.8299 35729TIP3 H217251 2.388 0.288 18.725 -0.0286 0.2704 -0.9487 35730TIP3 OH217252 2.520 4.061 18.706 -0.5582 -0.5760 0.1361 35730TIP3 H117253 2.513 4.155 18.688 1.0324 -0.6792 -1.2185 35730TIP3 H217254 2.612 4.047 18.726 -0.6275 -1.9653 -0.4024 35731TIP3 OH217255 0.707 1.230 21.511 -0.0353 0.2884 -0.2509 35731TIP3 H117256 0.779 1.233 21.447 -0.8312 -0.6595 -1.2203 35731TIP3 H217257 0.744 1.184 21.586 0.6809 0.7451 -0.3049 35732TIP3 OH217258 4.177 5.262 20.065 -0.2604 -0.0317 -0.0644 35732TIP3 H117259 4.214 5.308 19.989 -2.2593 1.8802 0.0266 35732TIP3 H217260 4.111 5.322 20.099 -1.4843 -2.1114 1.4251 35733TIP3 OH217261 4.824 -0.019 20.222 -0.2722 -0.1016 0.1263 35733TIP3 H117262 4.875 0.036 20.163 2.4103 2.3916 4.2656 35733TIP3 H217263 4.775 0.042 20.276 -1.2582 -2.0695 1.5770 35734TIP3 OH217264 7.097 6.480 20.573 -0.0995 0.3081 0.0612 35734TIP3 H117265 7.030 6.497 20.507 -0.8550 1.9666 1.1702 35734TIP3 H217266 7.089 6.553 20.635 0.3569 -1.3051 2.1552 35735TIP3 OH217267 2.306 7.765 22.015 0.3166 0.0649 -0.1456 35735TIP3 H117268 2.305 7.770 22.110 -3.4481 -0.5292 -0.0160 35735TIP3 H217269 2.249 7.837 21.987 0.2164 -0.6495 -1.8862 35736TIP3 OH217270 3.403 2.307 20.658 -0.1386 -0.4400 0.6201 35736TIP3 H117271 3.355 2.368 20.602 -1.5722 -0.5154 1.7259 35736TIP3 H217272 3.404 2.348 20.744 1.0237 -0.8645 0.8273 35737TIP3 OH217273 4.344 2.817 21.663 -0.3483 0.5315 0.4680 35737TIP3 H117274 4.425 2.817 21.715 -0.1634 -2.0925 0.3180 35737TIP3 H217275 4.373 2.821 21.572 -0.5582 2.2732 0.4415 35738TIP3 OH217276 1.653 9.423 19.436 0.2240 0.0017 0.0222 35738TIP3 H117277 1.576 9.391 19.389 -0.5749 0.5589 0.8959 35738TIP3 H217278 1.669 9.357 19.503 0.4127 -0.0485 -0.0742 35739TIP3 OH217279 8.918 5.163 1.506 0.3138 0.3354 0.6814 35739TIP3 H117280 8.927 5.121 1.420 0.0912 -0.5535 1.0788 35739TIP3 H217281 8.855 5.234 1.491 1.3485 1.0993 -0.1858 35740TIP3 OH217282 11.412 5.701 1.721 0.0582 0.3129 -0.3204 35740TIP3 H117283 11.442 5.716 1.811 0.1338 -2.2801 0.1689 35740TIP3 H217284 11.493 5.697 1.669 0.2327 -0.9542 0.0133 35741TIP3 OH217285 3.084 5.012 0.125 -0.4421 0.3067 -0.4512 35741TIP3 H117286 3.057 5.011 0.217 -1.2929 -1.7205 -0.6773 35741TIP3 H217287 3.033 5.083 0.086 2.3059 3.4915 1.1956 35742TIP3 OH217288 3.160 0.496 0.403 0.1614 0.2371 0.3482 35742TIP3 H117289 3.168 0.514 0.496 0.2908 -0.3112 0.4484 35742TIP3 H217290 3.222 0.425 0.387 -0.4514 -0.2398 0.0112 35743TIP3 OH217291 2.040 0.582 1.093 0.4119 0.1330 0.1097 35743TIP3 H117292 2.032 0.670 1.129 2.7385 0.7924 -0.8533 35743TIP3 H217293 2.046 0.525 1.170 -2.1953 0.5924 0.7727 35744TIP3 OH217294 10.534 9.397 19.210 -0.6156 0.0089 0.0350 35744TIP3 H117295 10.453 9.413 19.162 0.1889 -1.0062 -1.7867 35744TIP3 H217296 10.603 9.415 19.146 0.5145 -1.4206 0.7932 35745TIP3 OH217297 6.220 0.971 20.393 -0.2293 -0.0553 0.3420 35745TIP3 H117298 6.211 0.875 20.392 -1.7574 0.0832 -0.8826 35745TIP3 H217299 6.238 0.995 20.302 -1.9536 0.9882 0.2422 35746TIP3 OH217300 10.626 9.818 20.363 -0.1901 -0.8129 -0.1004 35746TIP3 H117301 10.549 9.764 20.378 -0.6342 0.0594 0.9082 35746TIP3 H217302 10.596 9.908 20.377 1.2236 -0.5140 1.3552 35747TIP3 OH217303 9.147 2.114 0.949 0.3282 0.4508 -0.0662 35747TIP3 H117304 9.143 2.020 0.930 -0.9450 0.7576 -1.5665 35747TIP3 H217305 9.097 2.125 1.030 -0.9250 0.0067 -0.7529 35748TIP3 OH217306 8.147 7.289 21.336 0.0563 0.6035 -0.4945 35748TIP3 H117307 8.193 7.216 21.378 0.3183 -0.0726 -1.8937 35748TIP3 H217308 8.103 7.334 21.408 2.2785 0.8473 0.8206 35749TIP3 OH217309 10.402 7.684 19.245 0.4451 -0.1568 -0.1596 35749TIP3 H117310 10.498 7.686 19.250 0.4765 0.5662 -0.8362 35749TIP3 H217311 10.384 7.667 19.152 -0.0770 -0.1336 -0.0617 35750TIP3 OH217312 1.699 1.569 18.856 0.2987 -0.3046 0.2636 35750TIP3 H117313 1.779 1.519 18.845 1.2808 1.4101 -0.8299 35750TIP3 H217314 1.638 1.533 18.792 0.6460 -0.7691 0.1926 35751TIP3 OH217315 2.652 1.361 19.468 -0.0802 0.7019 -0.0044 35751TIP3 H117316 2.569 1.314 19.466 -0.3691 1.1527 0.8607 35751TIP3 H217317 2.651 1.408 19.552 3.0868 -2.9006 2.3737 35752TIP3 OH217318 10.368 5.767 20.538 -0.3618 -0.5388 -0.2341 35752TIP3 H117319 10.391 5.858 20.519 -2.1658 0.3919 1.5871 35752TIP3 H217320 10.273 5.763 20.525 -0.3148 -2.1494 -0.2340 35753TIP3 OH217321 7.232 10.856 18.763 -0.0463 -0.2761 0.3671 35753TIP3 H117322 7.281 10.908 18.826 -0.5656 0.4764 0.1581 35753TIP3 H217323 7.148 10.902 18.753 -0.0823 -0.5354 -0.6525 35754TIP3 OH217324 9.303 9.755 18.701 0.0627 0.0196 0.0649 35754TIP3 H117325 9.262 9.672 18.675 1.8200 -1.0870 0.6673 35754TIP3 H217326 9.367 9.773 18.632 -1.7860 2.1163 -1.2525 35755TIP3 OH217327 4.189 1.406 2.539 0.0138 0.5377 -0.2604 35755TIP3 H117328 4.213 1.323 2.497 -1.7261 0.7246 -1.7791 35755TIP3 H217329 4.248 1.470 2.500 1.0840 0.1215 0.6084 35756TIP3 OH217330 6.131 5.643 1.807 -0.2005 -0.0849 -0.0417 35756TIP3 H117331 6.181 5.719 1.778 0.1950 -0.1269 0.5119 35756TIP3 H217332 6.178 5.611 1.885 -1.4522 0.2666 0.8954 35757TIP3 OH217333 1.203 9.466 21.041 -0.2798 0.4585 -0.5315 35757TIP3 H117334 1.195 9.385 20.990 0.1144 -0.4313 0.7582 35757TIP3 H217335 1.129 9.463 21.102 -1.0875 1.7946 -1.4069 35758TIP3 OH217336 10.310 6.617 20.854 -0.1500 -0.1954 0.4236 35758TIP3 H117337 10.354 6.701 20.844 -1.3752 0.5865 1.2761 35758TIP3 H217338 10.374 6.552 20.826 0.4237 1.0905 -1.3879 35759TIP3 OH217339 7.143 7.901 20.889 0.0140 0.1233 -0.4355 35759TIP3 H117340 7.049 7.916 20.881 0.1042 0.4509 -0.9280 35759TIP3 H217341 7.154 7.862 20.975 -0.9040 -2.6330 -1.4661 35760TIP3 OH217342 11.284 10.866 3.144 -0.4113 -0.0200 -0.2751 35760TIP3 H117343 11.365 10.883 3.096 -0.3804 0.7997 0.0614 35760TIP3 H217344 11.214 10.886 3.081 -0.4074 -3.0697 -1.4116 35761TIP3 OH217345 5.219 4.881 3.287 -0.0846 0.5496 0.1195 35761TIP3 H117346 5.166 4.883 3.367 -0.3278 -0.2908 -0.0113 35761TIP3 H217347 5.200 4.796 3.248 0.3599 0.7805 -0.6162 35762TIP3 OH217348 5.782 3.820 0.838 -0.7897 -0.7192 0.5657 35762TIP3 H117349 5.708 3.801 0.896 -1.0743 1.1208 0.8515 35762TIP3 H217350 5.745 3.874 0.768 -0.0601 -1.3109 -0.3087 35763TIP3 OH217351 7.131 2.012 21.391 -0.2434 -0.1681 -0.3058 35763TIP3 H117352 7.067 1.982 21.325 1.2916 -0.3375 -1.7842 35763TIP3 H217353 7.210 2.031 21.340 0.7824 0.3872 1.4325 35764TIP3 OH217354 7.093 0.860 19.076 0.0962 0.8086 0.1089 35764TIP3 H117355 7.173 0.831 19.120 -0.0269 0.7648 0.3056 35764TIP3 H217356 7.122 0.931 19.018 0.1674 1.2790 0.7100 35765TIP3 OH217357 5.502 4.146 21.454 0.0522 -0.0655 -0.0485 35765TIP3 H117358 5.494 4.061 21.410 -3.4065 -0.4686 1.0614 35765TIP3 H217359 5.489 4.126 21.547 -3.4540 1.7975 0.0334 35766TIP3 OH217360 4.543 10.642 2.413 -0.5989 0.0054 0.4529 35766TIP3 H117361 4.541 10.558 2.367 1.2936 -0.0684 0.4530 35766TIP3 H217362 4.479 10.696 2.365 -0.7915 -0.9653 -0.4442 35767TIP3 OH217363 2.554 7.881 0.653 0.1332 -0.2731 0.2614 35767TIP3 H117364 2.540 7.975 0.658 -1.7977 -0.4068 -1.1452 35767TIP3 H217365 2.584 7.856 0.740 0.8846 1.6458 0.5969 35768TIP3 OH217366 3.405 3.801 20.702 0.2310 0.2050 -0.2135 35768TIP3 H117367 3.414 3.778 20.794 1.7507 -3.2434 -1.0486 35768TIP3 H217368 3.356 3.729 20.663 0.0594 1.3012 -2.2189 35769TIP3 OH217369 11.494 0.621 20.527 -0.1987 0.1005 -0.3708 35769TIP3 H117370 11.521 0.694 20.582 -1.4324 0.6157 -0.4188 35769TIP3 H217371 11.400 0.634 20.514 0.2129 0.7523 -3.6383 35770TIP3 OH217372 4.850 1.189 19.040 0.4521 0.1987 -0.9454 35770TIP3 H117373 4.887 1.116 19.092 0.5528 1.1589 0.3836 35770TIP3 H217374 4.758 1.191 19.065 0.0545 -0.4886 -2.2428 35771TIP3 OH217375 1.799 5.111 2.003 0.7894 -0.2796 -0.3858 35771TIP3 H117376 1.788 5.144 1.913 1.2132 -1.9546 -1.0896 35771TIP3 H217377 1.870 5.047 1.996 1.1428 -0.0896 1.2499 35772TIP3 OH217378 3.984 3.264 21.257 -0.2510 0.1528 0.5514 35772TIP3 H117379 3.917 3.252 21.324 -1.1777 -1.0894 -0.5379 35772TIP3 H217380 4.047 3.194 21.275 -1.3711 -1.2917 -0.8160 35773TIP3 OH217381 1.917 8.523 1.876 0.3644 0.0522 0.0374 35773TIP3 H117382 1.969 8.474 1.940 -0.2643 -0.2150 0.3485 35773TIP3 H217383 1.964 8.513 1.794 0.3241 -0.9425 0.1282 35774TIP3 OH217384 1.025 3.394 2.491 -0.2114 -0.1933 0.0032 35774TIP3 H117385 1.035 3.340 2.412 -1.0514 0.3625 -0.5103 35774TIP3 H217386 0.979 3.338 2.553 0.0394 -0.4811 -0.0708 35775TIP3 OH217387 8.309 8.019 21.066 -0.1717 -0.1804 -0.0591 35775TIP3 H117388 8.401 7.996 21.056 0.1166 0.1150 1.6527 35775TIP3 H217389 8.295 8.090 21.004 0.8110 -0.0932 -0.1990 35776TIP3 OH217390 0.329 3.666 20.113 0.3153 0.3680 -0.2544 35776TIP3 H117391 0.242 3.707 20.110 0.4122 0.5529 -0.4922 35776TIP3 H217392 0.347 3.639 20.023 -0.0701 -0.8838 0.0142 35777TIP3 OH217393 5.635 0.961 21.582 0.8330 -0.1990 -0.0041 35777TIP3 H117394 5.546 0.993 21.571 0.6459 -0.7950 -0.2188 35777TIP3 H217395 5.684 1.000 21.510 0.5512 -0.5916 -0.4114 35778TIP3 OH217396 0.972 0.771 20.162 0.1190 0.8267 -0.0587 35778TIP3 H117397 0.926 0.713 20.102 0.1475 1.8346 -1.1049 35778TIP3 H217398 0.953 0.736 20.249 -2.0508 0.7752 -0.4825 35779TIP3 OH217399 5.412 1.229 20.240 -0.2157 -0.1459 0.4487 35779TIP3 H117400 5.482 1.165 20.253 -0.5921 -0.5889 0.3280 35779TIP3 H217401 5.390 1.222 20.147 -1.1918 -0.8262 0.7169 35780TIP3 OH217402 9.705 3.770 2.580 -0.4182 -0.1234 -0.2796 35780TIP3 H117403 9.674 3.744 2.494 -2.3142 1.5980 -0.2042 35780TIP3 H217404 9.633 3.821 2.617 -0.0978 -1.6107 2.7466 35781TIP3 OH217405 0.654 4.369 0.434 0.4057 -0.3024 -0.1199 35781TIP3 H117406 0.598 4.367 0.512 2.0101 1.2601 1.1618 35781TIP3 H217407 0.726 4.310 0.455 0.2409 -0.8278 -0.9685 35782TIP3 OH217408 4.121 10.125 19.649 -0.0514 -0.0288 0.1250 35782TIP3 H117409 4.038 10.090 19.616 -0.5307 0.8585 0.3405 35782TIP3 H217410 4.115 10.116 19.744 -0.7323 1.7399 0.2849 35783TIP3 OH217411 10.703 6.272 0.246 -0.2807 -0.0783 0.4349 35783TIP3 H117412 10.677 6.181 0.252 -0.2188 -0.0283 2.0154 35783TIP3 H217413 10.650 6.308 0.176 -0.3121 -1.3195 -0.1983 35784TIP3 OH217414 0.582 1.529 21.299 -0.0069 0.2222 -0.0107 35784TIP3 H117415 0.539 1.446 21.281 -1.7227 1.1186 -0.3622 35784TIP3 H217416 0.568 1.581 21.219 1.8908 0.5386 -0.1886 35785TIP3 OH217417 5.869 7.654 0.183 0.1066 -0.1175 0.4452 35785TIP3 H117418 5.850 7.567 0.218 -0.0285 0.2583 1.3147 35785TIP3 H217419 5.867 7.712 0.259 0.3609 0.6241 -0.1024 35786TIP3 OH217420 4.264 11.303 3.298 -0.5877 -0.1140 0.9129 35786TIP3 H117421 4.302 11.380 3.340 2.7599 -0.2863 -1.3928 35786TIP3 H217422 4.270 11.321 3.204 -1.7792 -2.3078 0.3433 35787TIP3 OH217423 3.050 3.788 19.129 -0.3455 1.2593 -0.3991 35787TIP3 H117424 3.052 3.751 19.217 5.6277 1.5118 0.0301 35787TIP3 H217425 3.009 3.874 19.140 1.3414 1.8269 2.5762 35788TIP3 OH217426 3.944 1.851 1.419 0.0183 -0.2299 0.2164 35788TIP3 H117427 4.022 1.903 1.397 -0.4241 1.1038 1.6542 35788TIP3 H217428 3.977 1.761 1.423 0.8674 -0.0992 -2.0210 35789TIP3 OH217429 2.626 9.272 1.283 -0.0458 -0.5256 -0.4044 35789TIP3 H117430 2.659 9.229 1.361 1.4028 0.4195 -0.4497 35789TIP3 H217431 2.623 9.203 1.216 -1.3658 -1.3522 0.4716 35790TIP3 OH217432 9.418 6.787 20.819 -0.1398 -0.3376 0.0245 35790TIP3 H117433 9.344 6.728 20.831 0.3564 -0.9798 0.0386 35790TIP3 H217434 9.389 6.850 20.753 -0.5759 -0.7910 -0.2195 35791TIP3 OH217435 9.557 10.356 2.353 -0.8739 0.2124 -0.5110 35791TIP3 H117436 9.537 10.265 2.333 -0.7409 0.1034 -0.1606 35791TIP3 H217437 9.653 10.358 2.363 -0.9106 0.3074 -0.1358 35792TIP3 OH217438 4.834 7.577 22.093 0.2241 -0.3422 -0.2862 35792TIP3 H117439 4.890 7.574 22.171 1.6206 -0.8357 -1.2658 35792TIP3 H217440 4.774 7.503 22.105 0.7006 -0.6732 0.1216 35793TIP3 OH217441 4.316 4.273 21.238 -0.6826 0.1577 -0.3293 35793TIP3 H117442 4.234 4.300 21.280 0.1536 -0.9472 2.1791 35793TIP3 H217443 4.375 4.347 21.254 -0.8109 0.4312 -1.0686 35794TIP3 OH217444 6.033 9.195 21.829 0.1103 -0.0488 0.3311 35794TIP3 H117445 5.951 9.146 21.841 -0.2923 -0.8925 -4.1702 35794TIP3 H217446 6.016 9.252 21.754 3.1242 1.1869 0.4472 35795TIP3 OH217447 7.266 2.870 2.948 -0.0933 -0.4733 -0.7094 35795TIP3 H117448 7.227 2.788 2.920 0.5465 -2.0349 2.5729 35795TIP3 H217449 7.324 2.895 2.875 0.5329 -3.5289 -1.3853 35796TIP3 OH217450 3.007 4.990 19.229 0.4043 -0.4946 -0.3361 35796TIP3 H117451 2.967 5.032 19.305 1.1866 0.3160 -0.3604 35796TIP3 H217452 2.933 4.973 19.170 0.0060 0.3340 -0.0845 35797TIP3 OH217453 4.541 3.934 19.691 0.0197 0.9810 -0.0347 35797TIP3 H117454 4.487 4.007 19.659 -0.7833 -0.7360 -3.0429 35797TIP3 H217455 4.624 3.943 19.643 -0.5258 -0.6447 -1.3837 35798TIP3 OH217456 8.575 6.782 0.456 0.1993 -0.4696 -0.1941 35798TIP3 H117457 8.632 6.854 0.482 -1.1587 0.2544 0.9162 35798TIP3 H217458 8.611 6.751 0.373 0.7652 1.5394 -0.7464 35799TIP3 OH217459 3.432 0.343 19.421 0.2063 -0.2869 -0.6226 35799TIP3 H117460 3.432 0.394 19.501 -0.8389 -1.1657 -0.0400 35799TIP3 H217461 3.525 0.337 19.396 0.4823 0.4960 0.1738 35800TIP3 OH217462 4.703 0.201 2.571 0.0721 0.6940 -0.0905 35800TIP3 H117463 4.650 0.174 2.646 0.0212 -0.0044 -0.3747 35800TIP3 H217464 4.784 0.152 2.579 0.4610 1.3509 0.0391 35801TIP3 OH217465 4.124 3.673 20.040 -0.3356 -0.1144 0.1970 35801TIP3 H117466 4.167 3.641 19.960 -0.2272 0.1610 0.1436 35801TIP3 H217467 4.195 3.676 20.104 -0.0028 1.4993 -0.2129 35802TIP3 OH217468 0.309 1.848 20.175 0.3595 -0.1451 -0.0964 35802TIP3 H117469 0.216 1.860 20.158 0.1470 -0.5086 0.7116 35802TIP3 H217470 0.313 1.767 20.226 1.1601 -0.3504 -0.4651 35803TIP3 OH217471 2.615 1.374 3.154 0.0295 0.3970 0.6158 35803TIP3 H117472 2.674 1.437 3.194 -0.2073 0.0215 1.5880 35803TIP3 H217473 2.672 1.305 3.121 0.2350 0.7600 0.1986 35804TIP3 OH217474 10.745 1.474 20.032 0.3621 -0.0723 -0.4365 35804TIP3 H117475 10.779 1.521 20.108 -3.2497 -0.5881 1.7558 35804TIP3 H217476 10.668 1.524 20.006 -1.5331 -2.6873 -0.2759 35805TIP3 OH217477 2.604 6.285 3.034 0.0962 0.0663 -0.1594 35805TIP3 H117478 2.543 6.245 2.973 0.7902 0.9918 -1.5257 35805TIP3 H217479 2.662 6.338 2.979 1.8185 -0.3712 1.1274 35806TIP3 OH217480 2.483 7.385 19.678 0.0830 0.1768 0.0782 35806TIP3 H117481 2.462 7.477 19.666 -0.4461 -0.0785 -1.2194 35806TIP3 H217482 2.404 7.339 19.649 0.5829 -0.6920 0.0508 35807TIP3 OH217483 10.974 9.916 2.660 -1.1097 0.3117 -0.3496 35807TIP3 H117484 10.947 9.845 2.601 -0.1283 0.0292 -0.4860 35807TIP3 H217485 11.067 9.899 2.676 -1.2744 0.5665 1.0344 35808TIP3 OH217486 2.731 1.447 2.271 0.4069 -0.3624 0.0018 35808TIP3 H117487 2.641 1.469 2.292 0.5440 0.9469 -0.6696 35808TIP3 H217488 2.752 1.501 2.195 1.1847 -2.0030 -1.0087 35809TIP3 OH217489 5.434 6.414 21.805 -0.5771 0.0356 -0.3966 35809TIP3 H117490 5.498 6.469 21.760 2.8300 -1.6797 1.8998 35809TIP3 H217491 5.448 6.432 21.898 -2.0761 -1.8812 0.2704 35810TIP3 OH217492 3.193 8.229 0.548 -0.3574 0.3377 0.0093 35810TIP3 H117493 3.238 8.186 0.621 -1.5888 -1.5240 -0.2647 35810TIP3 H217494 3.262 8.280 0.504 0.8890 -0.3303 1.1068 35811TIP3 OH217495 10.641 2.222 20.443 -0.2428 -0.6926 -0.0201 35811TIP3 H117496 10.614 2.279 20.515 0.4506 1.6491 -1.5225 35811TIP3 H217497 10.720 2.179 20.474 0.1431 0.4199 0.5762 35812TIP3 OH217498 6.589 2.726 22.435 -0.2765 0.0717 -0.1358 35812TIP3 H117499 6.607 2.637 22.465 1.3900 1.0222 1.9550 35812TIP3 H217500 6.660 2.746 22.374 0.4582 0.5529 0.8342 35813TIP3 OH217501 1.812 10.289 19.831 -0.0603 1.0362 0.3085 35813TIP3 H117502 1.859 10.369 19.856 0.6093 1.0015 -0.7618 35813TIP3 H217503 1.839 10.273 19.740 -1.1627 0.2922 0.0955 35814TIP3 OH217504 5.603 2.538 20.153 0.0508 0.2385 -0.1676 35814TIP3 H117505 5.673 2.563 20.213 -1.8458 1.3570 1.7231 35814TIP3 H217506 5.558 2.620 20.133 0.2505 -0.1922 -2.7356 35815TIP3 OH217507 3.844 8.426 19.923 -0.0861 0.3196 -0.0146 35815TIP3 H117508 3.822 8.353 19.981 1.5057 0.1082 0.3638 35815TIP3 H217509 3.858 8.500 19.981 1.3276 0.1545 -0.1239 35816TIP3 OH217510 2.843 5.426 2.002 0.3441 -0.0017 0.2718 35816TIP3 H117511 2.823 5.509 1.958 -0.6040 -0.2771 0.1585 35816TIP3 H217512 2.760 5.379 2.003 0.7998 -0.8186 0.6304 35817TIP3 OH217513 5.968 2.281 1.099 0.5403 0.1816 0.0755 35817TIP3 H117514 5.930 2.233 1.172 1.1516 -0.5255 -0.0578 35817TIP3 H217515 5.955 2.224 1.024 2.4222 -0.3942 0.1404 35818TIP3 OH217516 5.966 10.425 20.351 -1.3177 -0.6240 0.8681 35818TIP3 H117517 5.898 10.474 20.397 0.6810 0.9251 2.4151 35818TIP3 H217518 6.034 10.491 20.334 0.1404 -2.2523 0.1293 35819TIP3 OH217519 3.009 4.450 1.647 -0.1499 0.1287 -0.3194 35819TIP3 H117520 2.915 4.438 1.635 0.0889 -1.2655 -0.9060 35819TIP3 H217521 3.025 4.428 1.739 -0.1152 -1.7222 -0.7292 35820TIP3 OH217522 3.019 0.782 21.467 0.2385 0.1174 0.1768 35820TIP3 H117523 2.928 0.767 21.494 -0.3959 -0.7038 -2.1904 35820TIP3 H217524 3.062 0.697 21.476 0.2727 0.0662 -0.4367 35821TIP3 OH217525 0.945 6.348 0.440 -0.2931 -0.8669 -0.4970 35821TIP3 H117526 1.032 6.346 0.479 -1.0325 -0.1427 1.3063 35821TIP3 H217527 0.885 6.356 0.514 -1.8556 -0.4442 -1.7346 35822TIP3 OH217528 3.211 2.285 19.719 0.0348 0.0106 -0.2631 35822TIP3 H117529 3.258 2.266 19.800 1.1591 0.7524 -0.7214 35822TIP3 H217530 3.277 2.278 19.650 -0.1872 2.2945 -0.7909 35823TIP3 OH217531 11.492 7.540 22.161 -0.2824 -0.0604 -0.3178 35823TIP3 H117532 11.438 7.551 22.239 -0.1007 -1.4633 0.0374 35823TIP3 H217533 11.435 7.495 22.099 -0.0162 -0.1395 -0.5051 35824TIP3 OH217534 9.853 8.500 1.019 -0.0104 -0.2975 0.4361 35824TIP3 H117535 9.812 8.505 1.105 -0.2986 -1.4171 0.3793 35824TIP3 H217536 9.839 8.410 0.991 1.1363 -0.2821 -0.2604 35825TIP3 OH217537 2.975 3.772 20.510 0.1324 -0.0331 0.2945 35825TIP3 H117538 3.026 3.786 20.431 -0.6387 2.8179 0.1912 35825TIP3 H217539 3.018 3.698 20.554 2.1380 -0.0158 -1.4869 35826TIP3 OH217540 0.921 9.310 19.869 -0.0245 0.0080 0.1126 35826TIP3 H117541 0.988 9.344 19.929 -0.7530 -0.0597 0.9928 35826TIP3 H217542 0.845 9.293 19.926 -0.5989 -0.4422 -0.7726 35827TIP3 OH217543 4.665 5.241 20.386 -0.0248 0.2934 -0.7675 35827TIP3 H117544 4.662 5.163 20.441 0.7044 0.3675 -0.6264 35827TIP3 H217545 4.588 5.232 20.329 -0.5179 -0.0157 -0.0648 35828TIP3 OH217546 8.620 11.100 19.197 0.3749 0.2901 -0.0288 35828TIP3 H117547 8.641 11.078 19.288 -2.7624 1.1188 1.0129 35828TIP3 H217548 8.577 11.021 19.163 -0.8812 0.8806 0.1301 35829TIP3 OH217549 5.762 1.346 1.604 0.4814 0.0908 0.3317 35829TIP3 H117550 5.759 1.390 1.689 -0.8831 -1.4757 1.1363 35829TIP3 H217551 5.785 1.255 1.624 -1.6071 -0.7349 -0.7526 35830TIP3 OH217552 2.848 4.616 18.756 0.2061 -0.3372 0.7909 35830TIP3 H117553 2.867 4.691 18.701 1.8243 -0.5924 0.9484 35830TIP3 H217554 2.779 4.568 18.710 0.5761 0.1748 -0.3191 35831TIP3 OH217555 3.371 10.770 1.335 0.0811 -0.3330 -0.0959 35831TIP3 H117556 3.338 10.838 1.394 2.0203 1.6276 -1.1087 35831TIP3 H217557 3.368 10.810 1.248 2.9732 -0.7515 -0.5060 35832TIP3 OH217558 2.380 3.948 21.930 0.1529 -0.0224 -0.5447 35832TIP3 H117559 2.438 3.945 22.006 -0.4259 -0.2364 -0.1007 35832TIP3 H217560 2.347 3.858 21.921 0.4982 -0.0865 -1.2780 35833TIP3 OH217561 8.029 5.408 3.826 -0.1823 -0.1455 0.1604 35833TIP3 H117562 7.967 5.336 3.814 -0.2799 0.0864 -0.8866 35833TIP3 H217563 7.976 5.479 3.863 -0.3842 -0.1901 -0.0367 35834TIP3 OH217564 0.194 10.297 3.817 -0.2324 -0.3744 -0.0381 35834TIP3 H117565 0.192 10.319 3.724 0.1446 0.4910 0.1459 35834TIP3 H217566 0.118 10.342 3.854 0.0064 -0.1474 0.1828 35835TIP3 OH217567 10.098 2.788 18.786 0.1114 0.1115 0.0532 35835TIP3 H117568 10.153 2.857 18.825 2.1483 -2.2069 1.6190 35835TIP3 H217569 10.109 2.799 18.692 2.3932 0.5003 0.2938 35836TIP3 OH217570 0.236 1.945 22.280 0.2941 -0.3730 0.0782 35836TIP3 H117571 0.199 1.859 22.260 -0.2493 0.0021 -0.5748 35836TIP3 H217572 0.265 1.979 22.195 -0.3294 0.4710 0.1905 35837TIP3 OH217573 5.994 3.335 19.426 0.2187 -0.3312 -0.2252 35837TIP3 H117574 6.060 3.300 19.486 -0.0818 0.1674 0.4118 35837TIP3 H217575 6.042 3.395 19.369 0.4806 -0.6985 -0.3955 35838TIP3 OH217576 6.732 3.749 20.248 0.7056 -0.0547 -0.2079 35838TIP3 H117577 6.661 3.687 20.263 0.5783 0.0318 -0.4590 35838TIP3 H217578 6.804 3.716 20.301 0.4585 -0.1075 0.1003 35839TIP3 OH217579 10.017 5.949 19.815 0.2982 0.3436 -0.5826 35839TIP3 H117580 10.065 5.876 19.777 -0.6899 -0.3719 -0.5140 35839TIP3 H217581 10.060 5.966 19.899 0.6609 -0.0314 -0.6917 35840TIP3 OH217582 3.973 2.401 2.916 -0.1486 -0.2089 -0.1632 35840TIP3 H117583 3.931 2.320 2.888 -0.6126 -0.3939 0.9994 35840TIP3 H217584 4.051 2.409 2.860 -0.9076 -0.6514 -1.3112 35841TIP3 OH217585 1.192 2.493 17.963 0.0989 -0.3925 -0.3608 35841TIP3 H117586 1.264 2.548 17.995 1.1528 -1.2204 -1.2115 35841TIP3 H217587 1.156 2.541 17.888 0.6333 -0.5561 -0.7349 35842TIP3 OH217588 5.557 1.105 2.710 -0.0811 0.0402 -0.7018 35842TIP3 H117589 5.473 1.146 2.688 0.0503 0.0285 -1.2459 35842TIP3 H217590 5.548 1.015 2.679 -1.6337 -1.4715 3.4479 35843TIP3 OH217591 1.300 5.951 21.463 -0.4550 -0.7197 -0.8475 35843TIP3 H117592 1.339 5.908 21.539 -0.1021 -0.1334 -0.6963 35843TIP3 H217593 1.296 5.882 21.396 -0.1259 -1.0526 -0.5285 35844TIP3 OH217594 8.993 5.741 20.376 0.3630 0.1683 0.2387 35844TIP3 H117595 9.007 5.836 20.368 -1.1589 0.6901 2.7854 35844TIP3 H217596 9.080 5.703 20.364 1.2525 1.9992 0.5131 35845TIP3 OH217597 2.220 10.553 1.936 0.1383 0.3729 -0.0180 35845TIP3 H117598 2.135 10.584 1.969 -0.1540 -0.1119 -0.2937 35845TIP3 H217599 2.244 10.616 1.869 -0.4521 0.0188 -0.5771 35846TIP3 OH217600 4.990 10.028 0.274 0.6303 -0.6368 -0.2041 35846TIP3 H117601 4.995 10.015 0.369 0.2703 -2.0041 -0.3443 35846TIP3 H217602 5.011 9.942 0.238 -0.5513 -0.4746 -1.3314 35847TIP3 OH217603 1.699 10.721 0.517 0.2773 -0.2776 0.2133 35847TIP3 H117604 1.647 10.802 0.518 -1.2019 -1.1417 -1.4481 35847TIP3 H217605 1.779 10.745 0.470 0.3282 0.4809 0.6740 35848TIP3 OH217606 7.035 7.688 2.791 0.0814 0.3312 0.3273 35848TIP3 H117607 6.953 7.738 2.797 -1.2463 -1.4012 -1.7559 35848TIP3 H217608 7.076 7.719 2.710 0.6484 0.0124 0.4885 35849TIP3 OH217609 8.863 3.666 20.991 -0.1135 -0.8546 0.4974 35849TIP3 H117610 8.793 3.704 21.045 -1.9134 -2.0416 -0.8919 35849TIP3 H217611 8.900 3.597 21.047 1.3540 1.0102 1.9835 35850TIP3 OH217612 9.119 8.518 18.793 0.3283 -0.3378 -0.2847 35850TIP3 H117613 9.161 8.449 18.845 0.7542 -0.4227 -0.7313 35850TIP3 H217614 9.026 8.498 18.796 0.4038 -0.6501 -0.0032 35851TIP3 OH217615 11.057 1.017 22.147 0.7774 0.4906 -0.0095 35851TIP3 H117616 11.082 0.984 22.060 2.8657 1.7264 0.0638 35851TIP3 H217617 10.963 1.001 22.152 1.0787 -2.3297 -1.2934 35852TIP3 OH217618 5.924 3.635 18.846 0.0008 -0.0951 -0.5038 35852TIP3 H117619 6.018 3.651 18.852 0.2353 -0.9370 -1.6953 35852TIP3 H217620 5.917 3.546 18.811 -1.2223 0.4407 -1.6900 35853TIP3 OH217621 8.193 8.276 2.116 -0.6784 0.1469 0.0950 35853TIP3 H117622 8.169 8.240 2.030 -1.4711 0.7898 0.0391 35853TIP3 H217623 8.255 8.212 2.151 -0.7399 -0.3943 -0.7313 35854TIP3 OH217624 2.598 1.586 0.117 -0.2988 0.0754 -0.2685 35854TIP3 H117625 2.639 1.672 0.129 1.0255 -0.0775 -2.8589 35854TIP3 H217626 2.672 1.528 0.097 -1.3032 -1.4303 0.2252 35855TIP3 OH217627 11.029 3.600 20.288 -0.4153 0.3705 -0.1098 35855TIP3 H117628 10.955 3.650 20.324 -0.2087 2.3799 -2.2061 35855TIP3 H217629 11.104 3.627 20.342 -0.6731 0.7611 0.0616 35856TIP3 OH217630 0.831 9.245 18.909 -0.4570 -0.4041 -1.0695 35856TIP3 H117631 0.849 9.337 18.890 -1.6604 -0.2937 -1.7654 35856TIP3 H217632 0.848 9.236 19.003 2.0533 -0.0804 -1.4094 35857TIP3 OH217633 3.028 0.724 20.262 -0.0933 -0.3241 -0.0908 35857TIP3 H117634 3.059 0.803 20.305 -0.3686 0.1973 -0.8220 35857TIP3 H217635 3.023 0.659 20.332 -3.4648 1.2670 1.3927 35858TIP3 OH217636 10.867 7.077 1.778 -0.0522 0.1038 -0.4716 35858TIP3 H117637 10.834 7.147 1.835 0.1965 -0.8898 0.9388 35858TIP3 H217638 10.787 7.031 1.749 -0.2831 1.4270 -2.0902 35859TIP3 OH217639 3.670 2.527 0.404 -0.1155 -0.0064 -0.2620 35859TIP3 H117640 3.609 2.591 0.441 0.1279 0.2547 -0.3092 35859TIP3 H217641 3.673 2.549 0.311 -1.4874 -1.2746 -0.6521 35860TIP3 OH217642 9.246 3.714 22.066 0.1004 -0.0668 -0.0459 35860TIP3 H117643 9.276 3.680 21.981 1.6569 0.5740 0.2019 35860TIP3 H217644 9.327 3.739 22.111 -0.7513 0.3030 1.3331 35861TIP3 OH217645 2.525 2.939 21.131 -0.0264 -0.1908 -0.2538 35861TIP3 H117646 2.462 2.875 21.102 -0.3095 -0.4103 0.7967 35861TIP3 H217647 2.480 3.023 21.122 -0.1332 -0.2610 -0.3778 35862TIP3 OH217648 2.000 8.881 19.239 -0.4038 -0.0994 0.0559 35862TIP3 H117649 1.906 8.900 19.232 -0.6461 -0.5685 1.6449 35862TIP3 H217650 2.027 8.923 19.321 0.9342 0.5971 -0.7195 35863TIP3 OH217651 11.441 9.220 20.693 -0.6311 0.3513 0.2986 35863TIP3 H117652 11.461 9.313 20.702 2.2667 -0.2416 0.8191 35863TIP3 H217653 11.471 9.198 20.605 -2.2556 0.0577 -0.2191 35864TIP3 OH217654 10.417 1.622 1.262 -0.0477 -0.2890 0.2468 35864TIP3 H117655 10.471 1.659 1.193 -0.7701 0.2959 -0.0124 35864TIP3 H217656 10.465 1.642 1.343 0.9177 -1.1835 -0.0725 35865TIP3 OH217657 8.675 2.944 19.988 0.0364 -0.1951 -0.3626 35865TIP3 H117658 8.733 2.870 20.007 -0.0175 -0.5552 -1.5230 35865TIP3 H217659 8.733 3.012 19.954 0.0822 0.3110 0.6868 35866TIP3 OH217660 2.070 3.262 20.921 -0.2246 -0.0493 0.1238 35866TIP3 H117661 2.044 3.173 20.944 -2.5570 0.5339 0.0341 35866TIP3 H217662 2.107 3.298 21.002 -1.0279 -0.5250 0.7201 35867TIP3 OH217663 10.900 1.120 0.198 -0.2172 0.2160 -0.4286 35867TIP3 H117664 10.933 1.070 0.124 -0.6359 0.0317 -0.4985 35867TIP3 H217665 10.965 1.189 0.212 0.9618 -1.0185 0.4002 35868TIP3 OH217666 7.430 6.456 21.346 0.4089 0.2660 0.3389 35868TIP3 H117667 7.382 6.519 21.400 1.0806 0.6863 0.4547 35868TIP3 H217668 7.467 6.508 21.275 -0.0592 -0.2083 -0.2608 35869TIP3 OH217669 3.649 11.207 1.963 0.0077 -0.3457 -0.1426 35869TIP3 H117670 3.592 11.210 1.886 0.6277 -1.1736 -0.6423 35869TIP3 H217671 3.702 11.128 1.951 1.3756 0.4827 0.2371 35870TIP3 OH217672 7.746 3.932 21.713 0.0103 -0.6650 0.1452 35870TIP3 H117673 7.739 3.965 21.623 -2.4355 -1.4076 -0.0265 35870TIP3 H217674 7.785 3.845 21.703 0.0440 -0.6131 -0.1847 35871TIP3 OH217675 3.889 4.334 0.606 -0.5061 -0.3437 0.1773 35871TIP3 H117676 3.811 4.310 0.556 0.0572 0.6921 -1.2680 35871TIP3 H217677 3.898 4.428 0.592 1.4537 -0.5783 -0.3731 35872TIP3 OH217678 7.520 2.207 2.026 0.0265 0.4468 0.0790 35872TIP3 H117679 7.449 2.272 2.031 -0.3380 -0.0464 2.4760 35872TIP3 H217680 7.565 2.213 2.111 1.0725 -1.2232 -0.2998 35873TIP3 OH217681 5.089 5.148 22.126 -0.0661 0.1554 0.0257 35873TIP3 H117682 5.121 5.136 22.037 0.4766 0.1407 0.2212 35873TIP3 H217683 5.104 5.241 22.145 -1.3756 0.4737 -0.3555 35874TIP3 OH217684 5.341 4.644 20.481 -0.6259 0.3285 -0.1944 35874TIP3 H117685 5.310 4.553 20.476 -2.5731 1.0035 -1.9943 35874TIP3 H217686 5.436 4.637 20.471 -0.7844 -1.4899 -0.9220 35875TIP3 OH217687 8.085 7.838 20.301 0.0228 -0.2096 0.0168 35875TIP3 H117688 8.032 7.772 20.255 1.9560 -1.6982 -0.2006 35875TIP3 H217689 8.042 7.849 20.385 -0.9700 -0.9183 -0.3755 35876TIP3 OH217690 1.790 9.610 0.138 -0.2236 -0.2936 0.1541 35876TIP3 H117691 1.715 9.551 0.151 1.4367 -2.3635 0.9362 35876TIP3 H217692 1.821 9.629 0.226 0.9802 -0.5969 -0.1901 35877TIP3 OH217693 11.576 4.446 20.602 0.6670 0.0539 -0.5035 35877TIP3 H117694 11.533 4.405 20.677 3.2441 -1.1976 0.4278 35877TIP3 H217695 11.578 4.539 20.623 1.1270 -0.2516 0.9249 35878TIP3 OH217696 2.495 0.018 21.946 -0.2860 -0.2197 0.2535 35878TIP3 H117697 2.532 0.094 21.900 2.1264 -1.7690 -0.6207 35878TIP3 H217698 2.448 -0.030 21.878 -0.4931 -0.2652 0.4309 35879TIP3 OH217699 3.583 7.008 0.498 0.0332 -0.3759 -0.4285 35879TIP3 H117700 3.634 6.984 0.421 -1.7278 -1.7032 -1.2708 35879TIP3 H217701 3.512 7.062 0.464 -1.4641 -1.9651 0.0116 35880TIP3 OH217702 5.075 7.196 21.335 -0.0077 -0.0461 0.4282 35880TIP3 H117703 5.000 7.248 21.307 -1.2175 -1.9874 -0.1085 35880TIP3 H217704 5.146 7.224 21.277 -0.9487 0.1224 -0.6898 35881TIP3 OH217705 3.625 2.530 21.986 -0.6098 0.3419 0.0514 35881TIP3 H117706 3.675 2.513 22.066 -1.2542 -0.1217 0.3577 35881TIP3 H217707 3.534 2.514 22.010 -0.9865 1.7110 -0.3589 35882TIP3 OH217708 11.308 3.695 0.777 -0.3331 -0.4836 0.3063 35882TIP3 H117709 11.271 3.779 0.752 -1.5107 -0.6626 1.3202 35882TIP3 H217710 11.387 3.716 0.826 0.4521 -0.0610 -1.0734 35883TIP3 OH217711 3.070 4.189 22.458 0.3563 -0.0801 -0.3473 35883TIP3 H117712 3.030 4.270 22.490 1.0241 -0.0788 0.5388 35883TIP3 H217713 3.078 4.133 22.535 -0.5569 -1.2103 -1.0386 35884TIP3 OH217714 1.903 5.933 19.577 0.0883 0.2269 -0.1636 35884TIP3 H117715 1.857 5.992 19.519 -0.3168 0.5571 0.4810 35884TIP3 H217716 1.989 5.973 19.590 1.3217 -1.3020 -2.8295 35885TIP3 OH217717 10.606 10.190 20.725 -0.2369 0.0340 -0.3011 35885TIP3 H117718 10.681 10.188 20.666 -0.8754 1.2850 -1.1950 35885TIP3 H217719 10.559 10.270 20.702 -3.1558 -1.8502 -1.4036 35886TIP3 OH217720 7.487 3.399 2.969 -0.3318 -0.4826 -0.3828 35886TIP3 H117721 7.454 3.419 2.882 -1.4714 -1.7424 -0.2670 35886TIP3 H217722 7.509 3.305 2.966 -0.8422 -0.6624 0.8085 35887TIP3 OH217723 7.667 6.079 21.985 -0.6234 -0.0235 -0.3906 35887TIP3 H117724 7.740 6.129 22.020 0.0188 -1.0722 -0.1592 35887TIP3 H217725 7.625 6.040 22.062 0.5919 -2.0608 -0.6700 35888TIP3 OH217726 5.892 6.170 3.029 -0.1412 0.1951 0.0213 35888TIP3 H117727 5.874 6.111 3.102 -2.8102 0.2311 -0.5067 35888TIP3 H217728 5.868 6.121 2.951 0.6257 0.9029 -0.6835 35889TIP3 OH217729 6.244 7.940 22.288 0.0622 -0.1315 0.0728 35889TIP3 H117730 6.195 8.001 22.344 0.6532 0.1820 0.2469 35889TIP3 H217731 6.201 7.856 22.303 -0.3780 0.1211 0.2857 35890TIP3 OH217732 7.301 7.691 0.425 0.7053 0.2196 0.1886 35890TIP3 H117733 7.373 7.631 0.445 -0.8082 -0.5731 4.3956 35890TIP3 H217734 7.327 7.774 0.464 -0.9978 -0.4480 3.0771 35891TIP3 OH217735 11.235 6.247 18.760 -0.2059 0.1475 0.0091 35891TIP3 H117736 11.211 6.332 18.795 -1.0425 0.0999 -0.4324 35891TIP3 H217737 11.319 6.226 18.802 -0.8002 0.4338 1.3750 35892TIP3 OH217738 0.833 1.112 1.420 0.2882 0.0435 0.3443 35892TIP3 H117739 0.796 1.047 1.360 2.5363 -1.1452 0.1311 35892TIP3 H217740 0.767 1.122 1.488 -0.8087 -1.2442 -0.4747 35893TIP3 OH217741 2.967 7.906 2.411 0.0611 0.8855 0.3918 35893TIP3 H117742 2.920 7.978 2.370 1.2466 0.6480 -1.4903 35893TIP3 H217743 3.031 7.948 2.468 1.4521 1.4155 -1.4802 35894TIP3 OH217744 11.287 6.828 22.210 0.6168 0.5997 0.0269 35894TIP3 H117745 11.245 6.850 22.127 -1.3342 2.1638 1.3215 35894TIP3 H217746 11.282 6.733 22.216 -0.6426 0.5837 -0.9600 35895TIP3 OH217747 0.662 6.220 20.568 -0.0304 0.1708 -0.1542 35895TIP3 H117748 0.578 6.265 20.569 0.4652 1.1081 0.3653 35895TIP3 H217749 0.657 6.155 20.638 -0.2658 0.3077 -0.0472 35896TIP3 OH217750 9.802 3.966 20.367 0.1458 0.3813 -0.4170 35896TIP3 H117751 9.753 3.953 20.286 -0.5022 -1.5606 0.2410 35896TIP3 H217752 9.736 3.961 20.436 1.0733 -1.2175 0.4134 35897TIP3 OH217753 4.228 1.945 20.284 -0.2243 -0.4747 0.3825 35897TIP3 H117754 4.260 1.955 20.195 0.0584 0.2702 0.5609 35897TIP3 H217755 4.138 1.977 20.280 -0.5319 -1.3448 0.1638 35898TIP3 OH217756 4.729 7.211 19.829 0.8483 -0.4678 -0.2567 35898TIP3 H117757 4.819 7.221 19.858 0.7594 2.4135 -0.7044 35898TIP3 H217758 4.726 7.124 19.789 3.4812 -0.5161 -0.5099 35899TIP3 OH217759 2.300 6.858 2.393 -0.5364 -0.1047 -0.3064 35899TIP3 H117760 2.286 6.885 2.484 2.0560 2.3371 -0.4748 35899TIP3 H217761 2.357 6.781 2.400 0.0098 0.3273 0.1807 35900TIP3 OH217762 4.867 6.079 20.349 0.2623 -0.0708 0.6000 35900TIP3 H117763 4.944 6.046 20.302 -0.6392 -1.8813 0.2834 35900TIP3 H217764 4.793 6.054 20.294 -0.5901 1.4084 1.0251 35901TIP3 OH217765 4.085 8.780 2.888 -0.4903 -0.4717 0.1842 35901TIP3 H117766 3.989 8.787 2.891 -0.3887 1.0845 1.8486 35901TIP3 H217767 4.106 8.713 2.953 -0.5029 -2.6455 -1.9285 35902TIP3 OH217768 2.467 8.570 0.895 -0.3351 0.2575 -0.1400 35902TIP3 H117769 2.463 8.536 0.805 0.8024 -0.9367 0.2269 35902TIP3 H217770 2.412 8.648 0.893 -0.8299 -0.0840 -1.7230 35903TIP3 OH217771 5.026 5.527 19.953 0.1168 0.3557 0.0285 35903TIP3 H117772 4.992 5.516 19.864 -2.2563 1.5908 0.6938 35903TIP3 H217773 5.036 5.437 19.986 0.1441 -0.0922 -1.1566 35904TIP3 OH217774 0.317 3.902 2.504 0.0178 0.0172 -0.9406 35904TIP3 H117775 0.400 3.946 2.521 -0.3558 0.6805 -0.8076 35904TIP3 H217776 0.252 3.954 2.551 -0.3741 -0.9524 -0.3867 35905TIP3 OH217777 6.823 9.206 0.641 0.6162 -0.6541 -0.3746 35905TIP3 H117778 6.737 9.181 0.608 -0.0868 -0.0511 0.9293 35905TIP3 H217779 6.875 9.126 0.637 -0.1802 -1.1643 -0.6206 35906TIP3 OH217780 3.903 0.177 22.450 0.1889 0.5572 0.7821 35906TIP3 H117781 3.865 0.091 22.466 1.1846 -0.3132 -1.1696 35906TIP3 H217782 3.838 0.239 22.483 -2.2023 -0.8647 -1.0030 35907TIP3 OH217783 9.719 6.013 21.143 0.0522 -0.1726 -0.0864 35907TIP3 H117784 9.772 5.941 21.176 0.9370 -0.3713 -1.8616 35907TIP3 H217785 9.636 6.006 21.192 0.8976 -1.0629 1.2789 35908TIP3 OH217786 6.870 9.572 20.023 -0.2557 -0.4564 0.3173 35908TIP3 H117787 6.898 9.624 20.098 1.8351 -0.3980 -0.4368 35908TIP3 H217788 6.778 9.597 20.009 0.1244 1.5849 1.1606 35909TIP3 OH217789 11.437 4.270 18.485 0.3276 -0.1322 -0.2248 35909TIP3 H117790 11.442 4.212 18.408 0.0934 -0.4646 0.0081 35909TIP3 H217791 11.528 4.291 18.504 0.5380 -1.7700 0.6920 35910TIP3 OH217792 6.810 10.999 21.635 -0.2753 1.0047 0.3174 35910TIP3 H117793 6.767 11.003 21.550 1.1327 1.1789 -0.4079 35910TIP3 H217794 6.816 11.090 21.664 -0.1680 1.0000 0.3092 35911TIP3 OH217795 10.923 1.953 19.090 0.3605 0.0651 0.0427 35911TIP3 H117796 10.976 1.892 19.038 -0.3281 -0.9532 0.5137 35911TIP3 H217797 10.885 2.013 19.025 0.1544 -0.6920 -0.5401 35912TIP3 OH217798 0.031 7.106 21.645 -0.5534 -0.2739 0.0697 35912TIP3 H117799 0.008 7.016 21.619 2.1731 -0.8100 -0.8135 35912TIP3 H217800 0.067 7.096 21.733 -3.3798 0.5534 1.4434 35913TIP3 OH217801 0.536 8.139 21.301 0.2012 0.6145 -0.3954 35913TIP3 H117802 0.553 8.207 21.367 -0.8752 2.3003 -1.7413 35913TIP3 H217803 0.447 8.158 21.270 -0.7877 -2.4162 0.2305 35914TIP3 OH217804 5.033 9.626 21.060 0.0892 0.1280 -0.1153 35914TIP3 H117805 5.087 9.553 21.031 0.0175 0.9408 -2.5746 35914TIP3 H217806 4.955 9.621 21.004 -0.6170 1.1867 0.7306 35915TIP3 OH217807 4.125 0.846 21.740 0.0355 0.3582 0.4810 35915TIP3 H117808 4.079 0.858 21.823 -0.5799 -0.5409 0.2845 35915TIP3 H217809 4.212 0.885 21.755 -0.2989 0.8155 1.3165 35916TIP3 OH217810 1.365 4.107 19.364 -0.5594 0.2700 -0.1200 35916TIP3 H117811 1.428 4.107 19.292 -0.4636 0.5607 -0.0372 35916TIP3 H217812 1.368 4.196 19.399 -0.3371 0.0280 0.4754 35917TIP3 OH217813 4.488 1.510 18.661 -0.0702 0.6315 0.1019 35917TIP3 H117814 4.490 1.525 18.566 0.5608 -0.6107 -0.1044 35917TIP3 H217815 4.434 1.432 18.672 0.7240 0.1520 0.6626 35918TIP3 OH217816 6.614 1.796 3.129 0.0326 -0.6397 -0.1678 35918TIP3 H117817 6.659 1.840 3.056 0.1133 1.8866 1.3061 35918TIP3 H217818 6.639 1.846 3.206 -2.4977 -1.3315 1.1935 35919TIP3 OH217819 7.135 6.648 0.782 -0.4773 -0.4584 0.1507 35919TIP3 H117820 7.106 6.703 0.709 -1.8545 0.2251 1.1891 35919TIP3 H217821 7.056 6.632 0.833 0.2045 -2.0959 0.7530 35920TIP3 OH217822 9.711 3.630 22.113 -0.6210 0.0458 -0.3403 35920TIP3 H117823 9.679 3.674 22.192 -0.7152 1.0340 -0.9173 35920TIP3 H217824 9.772 3.564 22.146 -2.6403 -1.3953 0.7487 35921TIP3 OH217825 4.248 9.949 1.630 0.6445 -0.1646 -0.4123 35921TIP3 H117826 4.161 9.968 1.665 0.8960 -2.1318 1.4632 35921TIP3 H217827 4.236 9.951 1.535 -0.8897 1.7914 -0.2505 35922TIP3 OH217828 0.626 10.684 2.207 0.7455 0.2942 0.0671 35922TIP3 H117829 0.685 10.670 2.133 -0.3408 -0.0742 -0.7588 35922TIP3 H217830 0.682 10.719 2.277 2.1554 -1.1886 -0.2751 35923TIP3 OH217831 8.034 8.063 19.074 0.2539 -0.0552 -0.2317 35923TIP3 H117832 8.018 8.036 19.164 0.1908 -3.3597 -1.1051 35923TIP3 H217833 7.965 8.019 19.024 1.7794 -0.4033 -2.1336 35924TIP3 OH217834 6.417 3.048 2.481 -0.2834 0.0595 0.1006 35924TIP3 H117835 6.458 3.114 2.537 1.1720 -1.3726 0.8044 35924TIP3 H217836 6.323 3.067 2.486 0.1721 3.1504 -1.1733 35925TIP3 OH217837 0.116 5.061 0.886 0.1192 -0.0372 -0.3008 35925TIP3 H117838 0.206 5.047 0.917 0.1043 -1.3326 -0.8181 35925TIP3 H217839 0.093 5.148 0.920 0.4514 -0.9217 2.4910 35926TIP3 OH217840 6.699 10.292 19.228 -0.9973 -0.3357 -1.0871 35926TIP3 H117841 6.648 10.356 19.177 -0.8728 0.5289 -0.1620 35926TIP3 H217842 6.656 10.289 19.313 1.6359 2.0772 0.5340 35927TIP3 OH217843 3.259 1.986 1.871 0.6406 0.2632 -0.4828 35927TIP3 H117844 3.327 1.951 1.929 -0.3946 1.4225 1.5086 35927TIP3 H217845 3.219 1.909 1.832 0.6883 -0.6253 1.1482 35928TIP3 OH217846 2.128 5.430 20.543 -0.2046 -0.5759 -0.0296 35928TIP3 H117847 2.086 5.381 20.614 0.7916 -0.0565 0.9418 35928TIP3 H217848 2.058 5.484 20.507 -0.5626 -0.2525 1.0958 35929TIP3 OH217849 8.054 10.761 22.161 0.2661 -0.4997 -0.2104 35929TIP3 H117850 8.125 10.748 22.223 -0.0095 -1.0655 -0.0052 35929TIP3 H217851 7.988 10.809 22.211 1.2914 1.8393 -0.9678 35930TIP3 OH217852 10.471 1.110 22.090 -0.1079 -0.2410 -0.3651 35930TIP3 H117853 10.528 1.183 22.067 0.7224 -0.5164 0.7771 35930TIP3 H217854 10.388 1.130 22.046 0.8303 0.1884 -2.0194 35931TIP3 OH217855 2.284 7.310 20.907 -0.2119 0.1670 -0.7014 35931TIP3 H117856 2.361 7.323 20.852 -0.5809 -0.3127 -1.3436 35931TIP3 H217857 2.302 7.230 20.956 1.0488 1.7014 1.5173 35932TIP3 OH217858 7.546 11.158 22.097 -0.0292 -0.0143 -0.1307 35932TIP3 H117859 7.468 11.181 22.149 0.5882 0.5430 0.5620 35932TIP3 H217860 7.524 11.183 22.008 -1.7756 -2.5067 -0.5075 35933TIP3 OH217861 1.609 3.061 3.069 0.3375 -0.1627 -0.1842 35933TIP3 H117862 1.648 3.146 3.046 -0.0565 0.8162 2.3854 35933TIP3 H217863 1.680 2.998 3.055 1.3687 0.9086 -0.0050 35934TIP3 OH217864 2.645 8.517 20.918 0.1337 0.1549 -0.2544 35934TIP3 H117865 2.712 8.448 20.916 0.7932 0.6887 1.4607 35934TIP3 H217866 2.564 8.472 20.895 0.5068 -1.2904 1.0662 35935TIP3 OH217867 10.773 7.579 0.749 0.2270 -0.3018 -0.2869 35935TIP3 H117868 10.770 7.504 0.808 1.0132 0.6052 0.9691 35935TIP3 H217869 10.815 7.648 0.801 -0.0975 0.8784 -1.5420 35936TIP3 OH217870 0.893 1.097 2.823 0.2880 0.1382 -0.1036 35936TIP3 H117871 0.902 1.184 2.784 -0.6457 0.6798 0.8638 35936TIP3 H217872 0.934 1.105 2.909 -0.4379 -0.1755 0.2763 35937TIP3 OH217873 0.946 5.837 19.712 0.2875 0.0918 -0.1417 35937TIP3 H117874 0.853 5.814 19.721 0.6889 -0.9742 1.6352 35937TIP3 H217875 0.955 5.860 19.619 -1.5349 -0.7474 -0.5856 35938TIP3 OH217876 3.630 10.493 20.136 0.9893 0.2899 0.2386 35938TIP3 H117877 3.601 10.481 20.045 0.0502 1.5936 0.3402 35938TIP3 H217878 3.626 10.405 20.174 0.1967 -0.0801 -0.6510 35939TIP3 OH217879 5.896 10.389 1.849 0.6555 -0.0518 -0.0187 35939TIP3 H117880 5.876 10.466 1.902 -1.0619 -0.4394 -0.0416 35939TIP3 H217881 5.860 10.316 1.898 2.0321 -0.8408 -0.1261 35940TIP3 OH217882 10.114 11.386 19.969 0.6685 0.3810 0.2256 35940TIP3 H117883 10.127 11.477 19.941 2.1908 0.2621 0.4498 35940TIP3 H217884 10.181 11.372 20.036 -1.1643 -0.1640 2.0374 35941TIP3 OH217885 9.548 7.803 21.364 -0.2996 0.1623 -0.3317 35941TIP3 H117886 9.532 7.883 21.414 -2.5916 -0.2500 -0.2856 35941TIP3 H217887 9.498 7.735 21.410 0.6866 -1.0731 -1.0008 35942TIP3 OH217888 3.305 3.426 0.915 0.0163 0.1687 -0.0299 35942TIP3 H117889 3.341 3.435 0.827 2.0877 -0.2382 0.7091 35942TIP3 H217890 3.313 3.513 0.953 -0.0195 0.1351 0.0557 35943TIP3 OH217891 10.480 4.439 20.577 -0.3675 0.3679 0.0720 35943TIP3 H117892 10.520 4.486 20.650 1.6860 -1.1483 -0.0050 35943TIP3 H217893 10.396 4.484 20.563 -0.4922 1.1674 2.8322 35944TIP3 OH217894 6.716 7.360 0.765 0.1440 -0.4583 -0.6787 35944TIP3 H117895 6.688 7.306 0.691 0.2897 -1.5216 0.0193 35944TIP3 H217896 6.634 7.394 0.803 -0.1875 -2.4474 0.5301 35945TIP3 OH217897 8.844 0.709 1.299 -0.0577 0.2903 -0.2439 35945TIP3 H117898 8.774 0.646 1.285 -0.1497 0.1945 0.6307 35945TIP3 H217899 8.814 0.789 1.255 -0.0904 -0.1607 -1.0641 35946TIP3 OH217900 7.670 3.369 20.314 -0.7609 -0.1954 -0.8251 35946TIP3 H117901 7.698 3.358 20.405 0.5181 -0.6547 -1.2477 35946TIP3 H217902 7.579 3.338 20.312 -1.3955 1.3943 0.6130 35947TIP3 OH217903 0.829 11.011 0.474 -0.5987 0.2020 0.4987 35947TIP3 H117904 0.785 10.926 0.461 1.6969 -1.0570 0.3835 35947TIP3 H217905 0.906 10.990 0.527 2.1470 1.4721 -2.5884 35948TIP3 OH217906 8.822 0.647 1.007 0.1208 0.3247 0.2122 35948TIP3 H117907 8.828 0.716 0.941 0.2453 0.7428 0.6526 35948TIP3 H217908 8.912 0.638 1.041 0.1766 -0.2978 -0.0847 35949TIP3 OH217909 10.086 4.554 20.357 -0.2091 1.0081 0.4190 35949TIP3 H117910 10.134 4.606 20.422 -0.4409 0.4177 1.0757 35949TIP3 H217911 10.063 4.474 20.403 -0.1509 0.4640 -0.4824 35950TIP3 OH217912 0.662 11.254 20.496 0.0151 -0.0403 -0.0833 35950TIP3 H117913 0.596 11.309 20.538 0.0072 0.1024 -0.2807 35950TIP3 H217914 0.740 11.309 20.493 0.0851 -0.1379 -0.0312 35951TIP3 OH217915 7.995 10.897 21.301 -0.1798 -0.0367 -0.7372 35951TIP3 H117916 7.980 10.827 21.365 1.3128 -0.1714 -0.5031 35951TIP3 H217917 7.941 10.970 21.333 0.3766 -0.1695 0.5847 35952TIP3 OH217918 7.511 1.250 18.478 -0.0526 -0.2590 -0.0441 35952TIP3 H117919 7.602 1.233 18.502 -0.2135 -1.5376 -0.2341 35952TIP3 H217920 7.500 1.204 18.394 -0.7744 0.1890 -0.2026 35953TIP3 OH217921 5.352 11.563 2.952 -0.9853 0.3246 -0.5912 35953TIP3 H117922 5.280 11.516 2.996 -0.5705 -0.4093 -0.6899 35953TIP3 H217923 5.332 11.556 2.859 -0.3019 -0.6870 -0.6705 35954TIP3 OH217924 3.949 4.219 21.861 -0.3084 -0.2445 0.0457 35954TIP3 H117925 3.912 4.252 21.779 -1.8283 0.8545 1.1041 35954TIP3 H217926 4.036 4.258 21.865 -0.2803 -0.1760 -0.9682 35955TIP3 OH217927 5.011 2.700 1.274 0.0293 -0.5009 0.0303 35955TIP3 H117928 4.989 2.606 1.268 1.0725 -0.7892 0.5521 35955TIP3 H217929 5.036 2.713 1.365 -0.1697 0.3118 -0.0250 35956TIP3 OH217930 11.198 10.215 1.386 0.1828 0.1576 0.1053 35956TIP3 H117931 11.198 10.230 1.292 -1.3264 0.3552 0.1031 35956TIP3 H217932 11.282 10.173 1.404 0.3693 -0.1571 -1.3622 35957TIP3 OH217933 10.956 4.980 2.819 -0.2859 0.2178 0.4184 35957TIP3 H117934 10.968 4.902 2.765 -0.8640 -0.4778 1.2663 35957TIP3 H217935 10.913 5.043 2.761 2.3505 0.8264 -1.0162 35958TIP3 OH217936 1.868 0.390 2.865 0.4938 -0.0887 -0.3697 35958TIP3 H117937 1.840 0.480 2.882 -0.1513 -0.2130 -0.7633 35958TIP3 H217938 1.962 0.398 2.848 0.4371 0.5148 -0.4398 35959TIP3 OH217939 2.553 2.906 18.541 0.4971 -0.2100 -0.0238 35959TIP3 H117940 2.533 2.984 18.488 0.2601 -0.9987 -1.1392 35959TIP3 H217941 2.629 2.931 18.593 -0.4202 1.2415 0.6950 35960TIP3 OH217942 9.210 2.381 19.573 0.3386 0.4030 0.1148 35960TIP3 H117943 9.235 2.473 19.560 -1.3491 0.6892 -1.5422 35960TIP3 H217944 9.115 2.384 19.585 -0.0533 -1.2691 -2.0116 35961TIP3 OH217945 5.665 0.846 19.592 0.3778 0.0542 0.0607 35961TIP3 H117946 5.737 0.785 19.578 -0.0042 -0.3742 -0.0736 35961TIP3 H217947 5.588 0.800 19.559 0.4084 1.5349 -2.3444 35962TIP3 OH217948 4.208 8.213 21.868 0.3527 -0.6421 0.2275 35962TIP3 H117949 4.228 8.306 21.877 -1.0213 -0.2462 -0.5883 35962TIP3 H217950 4.294 8.170 21.866 1.0101 0.6356 0.2538 35963TIP3 OH217951 6.020 9.724 18.590 -0.4468 0.2155 0.2133 35963TIP3 H117952 6.017 9.662 18.663 -0.9158 -0.2795 -0.2173 35963TIP3 H217953 6.090 9.785 18.613 -0.9149 0.3623 1.3058 35964TIP3 OH217954 4.672 9.070 20.371 -0.6363 0.2591 -0.4668 35964TIP3 H117955 4.635 9.145 20.419 -0.4429 -0.4853 0.9222 35964TIP3 H217956 4.624 8.995 20.405 1.6029 -0.6670 0.8758 35965TIP3 OH217957 6.031 1.724 20.256 0.0780 -0.2549 -0.2867 35965TIP3 H117958 6.032 1.724 20.352 1.2057 3.0934 -0.1712 35965TIP3 H217959 6.108 1.671 20.232 1.6920 1.4601 0.8159 35966TIP3 OH217960 2.726 9.878 21.402 0.0152 -0.4566 -0.3025 35966TIP3 H117961 2.648 9.925 21.371 -0.4249 0.1815 1.6568 35966TIP3 H217962 2.770 9.850 21.322 -1.3095 0.6794 -1.4832 35967TIP3 OH217963 2.855 9.761 21.825 -0.0718 -0.3891 0.1462 35967TIP3 H117964 2.823 9.812 21.899 0.5695 -2.1761 1.7138 35967TIP3 H217965 2.812 9.676 21.833 0.2218 -0.7150 -1.3918 35968TIP3 OH217966 6.875 5.953 2.801 -0.0514 0.0427 0.2518 35968TIP3 H117967 6.948 5.995 2.755 -0.9714 0.2851 -1.0274 35968TIP3 H217968 6.913 5.925 2.884 1.6922 -0.4354 -0.6468 35969TIP3 OH217969 5.043 6.269 21.482 0.3315 0.3543 -0.1494 35969TIP3 H117970 5.087 6.201 21.533 0.3825 -0.9962 -1.9139 35969TIP3 H217971 4.954 6.235 21.468 -0.2035 1.4585 0.3838 35970TIP3 OH217972 5.321 10.960 0.584 -0.3667 0.0842 0.1407 35970TIP3 H117973 5.316 10.894 0.514 1.0006 0.0014 0.0946 35970TIP3 H217974 5.282 10.917 0.660 -0.7431 -0.2699 -0.2456 35971TIP3 OH217975 9.884 4.634 22.153 -0.4787 -0.3668 -0.2781 35971TIP3 H117976 9.896 4.682 22.235 0.9448 -2.0217 0.5426 35971TIP3 H217977 9.917 4.693 22.085 -0.3012 0.4594 0.5108 35972TIP3 OH217978 0.295 2.018 18.933 -0.0108 -0.0556 -0.2264 35972TIP3 H117979 0.326 1.964 19.006 0.3387 1.3035 0.6667 35972TIP3 H217980 0.201 2.027 18.948 0.0696 0.2645 0.0833 35973TIP3 OH217981 8.791 6.570 0.817 0.3297 -0.0572 -0.0679 35973TIP3 H117982 8.722 6.517 0.778 -0.0753 0.9643 -0.8026 35973TIP3 H217983 8.863 6.564 0.755 0.6605 -0.5720 0.3603 35974TIP3 OH217984 5.281 0.614 19.815 0.2387 -0.2855 -0.0142 35974TIP3 H117985 5.276 0.538 19.874 0.7232 0.7935 1.4884 35974TIP3 H217986 5.190 0.630 19.790 0.0571 -0.9557 0.1894 35975TIP3 OH217987 6.109 1.529 21.023 0.2460 0.1853 -0.0895 35975TIP3 H117988 6.072 1.448 20.987 -0.3291 0.3229 0.1750 35975TIP3 H217989 6.204 1.516 21.019 0.1670 -0.3215 -0.4542 35976TIP3 OH217990 11.219 5.597 2.724 0.2189 0.3836 0.4742 35976TIP3 H117991 11.268 5.519 2.751 1.1598 0.8084 0.0607 35976TIP3 H217992 11.154 5.609 2.793 0.1197 -0.7078 0.5925 35977TIP3 OH217993 0.694 3.235 0.426 -0.1850 -0.2090 0.4493 35977TIP3 H117994 0.743 3.316 0.438 -1.1499 0.4428 0.1583 35977TIP3 H217995 0.730 3.174 0.491 0.0505 0.6958 1.1765 35978TIP3 OH217996 3.768 5.437 0.506 -0.5456 -0.2236 -0.2787 35978TIP3 H117997 3.775 5.515 0.451 -1.1496 0.1645 0.1906 35978TIP3 H217998 3.701 5.384 0.464 1.4839 -1.6477 -1.9662 35979TIP3 OH217999 9.306 1.683 19.550 0.7247 0.5776 0.2547 35979TIP3 H118000 9.214 1.668 19.573 0.5153 -1.0781 -1.3717 35979TIP3 H218001 9.304 1.721 19.463 1.5718 0.0039 -0.0385 35980TIP3 OH218002 2.043 10.426 1.335 0.1958 -0.2885 0.4826 35980TIP3 H118003 1.993 10.380 1.401 0.2182 0.5633 1.1098 35980TIP3 H218004 2.017 10.518 1.344 1.3940 0.0795 0.3955 35981TIP3 OH218005 1.029 4.073 20.686 -0.0829 -0.1939 0.0337 35981TIP3 H118006 1.106 4.052 20.739 0.2866 -0.4354 -0.5880 35981TIP3 H218007 0.957 4.030 20.732 0.0067 0.6925 1.0584 35982TIP3 OH218008 0.094 11.318 18.469 0.0999 -0.3104 0.2394 35982TIP3 H118009 0.180 11.296 18.434 -1.1271 -0.4118 -3.1583 35982TIP3 H218010 0.082 11.410 18.446 -1.1189 -0.6217 -0.5059 35983TIP3 OH218011 5.526 8.712 19.895 0.2308 -0.5056 0.2766 35983TIP3 H118012 5.604 8.686 19.943 -0.2501 1.2357 2.1324 35983TIP3 H218013 5.486 8.780 19.949 -0.1067 1.9752 -2.7661 35984TIP3 OH218014 3.668 1.299 22.419 0.1048 -0.1354 0.3050 35984TIP3 H118015 3.656 1.392 22.400 -0.1255 -0.3262 -0.5483 35984TIP3 H218016 3.747 1.275 22.370 -0.9238 -0.8120 -1.1013 35985TIP3 OH218017 5.323 2.344 4.588 -0.1997 -0.0801 0.0411 35985TIP3 H118018 5.337 2.380 4.676 0.4074 -0.7373 0.2245 35985TIP3 H218019 5.305 2.421 4.533 2.5719 0.7300 0.1069 35986TIP3 OH218020 7.416 2.940 22.228 0.2679 0.3903 -0.0688 35986TIP3 H118021 7.433 2.921 22.320 -0.8094 0.3715 0.1293 35986TIP3 H218022 7.323 2.958 22.223 -0.2347 -2.1535 -1.5782 35987TIP3 OH218023 8.752 5.848 22.326 -0.2844 0.3293 0.2231 35987TIP3 H118024 8.721 5.937 22.340 0.0548 0.4054 0.4912 35987TIP3 H218025 8.685 5.808 22.270 -0.4200 0.7591 0.0739 35988TIP3 OH218026 5.521 7.855 19.179 -0.2066 0.6486 0.3468 35988TIP3 H118027 5.504 7.880 19.270 -0.2625 -1.0250 0.8411 35988TIP3 H218028 5.434 7.839 19.142 -0.1150 -1.0273 0.7610 35989TIP3 OH218029 6.897 3.698 21.129 -0.0619 0.2114 -0.1798 35989TIP3 H118030 6.887 3.779 21.080 -0.2793 0.0051 -0.4790 35989TIP3 H218031 6.943 3.639 21.070 -1.0630 -0.3123 -0.4596 35990TIP3 OH218032 10.027 9.624 19.116 0.0219 -0.1726 -0.0772 35990TIP3 H118033 9.987 9.689 19.058 -0.1934 1.0137 1.3394 35990TIP3 H218034 10.051 9.552 19.058 -0.9502 0.5940 -1.5011 35991TIP3 OH218035 2.720 6.118 2.386 -0.0785 -0.6678 0.2309 35991TIP3 H118036 2.776 6.168 2.327 -0.5918 -0.1474 0.1692 35991TIP3 H218037 2.631 6.145 2.363 -0.2925 -0.5234 1.1690 35992TIP3 OH218038 7.244 6.081 3.341 -0.2763 0.4722 -0.2753 35992TIP3 H118039 7.220 6.173 3.337 1.5720 1.0236 0.5528 35992TIP3 H218040 7.161 6.034 3.341 -1.4930 2.2726 3.4177 35993TIP3 OH218041 9.260 5.790 20.683 -0.3048 -0.6018 -0.4895 35993TIP3 H118042 9.244 5.821 20.772 1.2931 -1.4742 0.1519 35993TIP3 H218043 9.175 5.756 20.653 -0.5368 -1.7980 1.3339 35994TIP3 OH218044 11.276 8.154 21.424 0.2492 -0.3214 0.5231 35994TIP3 H118045 11.196 8.138 21.374 1.9512 0.3991 -2.7050 35994TIP3 H218046 11.290 8.073 21.473 -1.2699 -1.3124 -0.5806 35995TIP3 OH218047 4.909 1.511 20.360 0.4139 0.2201 0.4119 35995TIP3 H118048 5.002 1.503 20.341 0.2643 -0.3452 -0.1192 35995TIP3 H218049 4.890 1.604 20.350 0.9829 0.3930 0.8459 35996TIP3 OH218050 1.265 9.944 20.268 -0.3810 0.2522 -0.2539 35996TIP3 H118051 1.322 10.007 20.312 -1.5324 0.7679 0.5306 35996TIP3 H218052 1.280 9.862 20.314 0.7505 0.0482 -0.9538 35997TIP3 OH218053 0.449 1.870 19.617 -0.5492 -0.1696 -0.1145 35997TIP3 H118054 0.438 1.781 19.652 0.6544 -0.3416 -0.1398 35997TIP3 H218055 0.447 1.926 19.695 1.7469 -0.5198 0.2618 35998TIP3 OH218056 6.579 5.332 3.479 0.4160 -0.2013 0.6537 35998TIP3 H118057 6.635 5.255 3.476 -0.0674 -0.6440 2.0508 35998TIP3 H218058 6.559 5.352 3.387 0.7250 -1.6011 0.2658 35999TIP3 OH218059 3.458 9.871 21.921 -0.3549 0.0371 -0.2636 35999TIP3 H118060 3.396 9.837 21.985 0.1871 -0.2601 0.1106 35999TIP3 H218061 3.538 9.819 21.935 0.7755 1.9720 0.8544 36000TIP3 OH218062 4.326 4.706 21.766 0.0219 0.2326 0.5656 36000TIP3 H118063 4.367 4.774 21.712 0.2041 -0.4110 -0.1120 36000TIP3 H218064 4.395 4.677 21.825 0.3280 -0.3117 -0.0574 36001TIP3 OH218065 6.254 2.807 20.341 -0.0129 0.1394 -0.1232 36001TIP3 H118066 6.191 2.830 20.410 -0.5412 -0.4272 -0.4158 36001TIP3 H218067 6.338 2.842 20.373 -0.1596 -0.5268 1.0286 36002TIP3 OH218068 4.214 8.285 0.080 0.2473 -0.5753 -0.0155 36002TIP3 H118069 4.161 8.255 0.154 -2.2705 0.4266 -1.2794 36002TIP3 H218070 4.253 8.367 0.110 -0.7365 -0.1868 0.2220 36003TIP3 OH218071 2.806 0.999 2.745 0.2196 -0.0669 -0.3057 36003TIP3 H118072 2.754 0.976 2.822 2.1839 -1.7755 0.6209 36003TIP3 H218073 2.870 0.928 2.738 2.5485 1.9782 -1.2485 36004TIP3 OH218074 4.315 9.673 21.189 0.2362 -0.3859 0.5817 36004TIP3 H118075 4.222 9.668 21.210 -0.2294 1.1187 -0.8936 36004TIP3 H218076 4.331 9.597 21.133 0.0156 -0.8893 1.1895 36005TIP3 OH218077 11.500 0.194 1.422 0.3003 0.6150 0.1267 36005TIP3 H118078 11.452 0.200 1.340 0.0748 0.2171 0.2291 36005TIP3 H218079 11.494 0.102 1.447 2.6801 0.1295 -0.7991 36006TIP3 OH218080 0.773 3.485 19.188 -0.1614 -0.5002 -0.2826 36006TIP3 H118081 0.760 3.413 19.250 0.7617 0.7590 1.4686 36006TIP3 H218082 0.718 3.556 19.221 0.1857 0.1296 -1.0275 36007TIP3 OH218083 7.146 1.923 20.273 0.1785 -0.0665 -0.4557 36007TIP3 H118084 7.188 1.907 20.188 2.5436 -2.3613 1.0098 36007TIP3 H218085 7.069 1.866 20.272 -0.2363 0.4930 -1.3285 36008TIP3 OH218086 0.300 6.543 1.071 0.3091 -0.6004 0.2294 36008TIP3 H118087 0.318 6.602 1.145 3.2943 -1.1353 0.0488 36008TIP3 H218088 0.302 6.455 1.109 -1.9238 -0.7750 0.0947 36009TIP3 OH218089 10.174 2.955 20.880 0.6535 -0.7351 0.5918 36009TIP3 H118090 10.227 2.902 20.820 -0.3136 -0.3088 -0.6726 36009TIP3 H218091 10.084 2.942 20.851 0.3049 0.7309 0.9199 36010TIP3 OH218092 5.882 10.335 21.597 0.2256 0.4536 0.7073 36010TIP3 H118093 5.939 10.345 21.673 1.0042 0.6451 0.1145 36010TIP3 H218094 5.883 10.421 21.555 1.2065 -0.0851 -0.4635 36011TIP3 OH218095 2.256 7.134 1.824 -0.1200 0.2046 0.1188 36011TIP3 H118096 2.287 7.193 1.893 -0.0822 0.7793 -0.3828 36011TIP3 H218097 2.173 7.171 1.795 -1.4240 -1.4212 1.5685 36012TIP3 OH218098 9.104 3.210 20.642 -0.1936 0.2961 0.1033 36012TIP3 H118099 9.118 3.296 20.683 -2.9610 1.3833 -1.0025 36012TIP3 H218100 9.070 3.230 20.555 0.9143 -1.9680 -0.9185 36013TIP3 OH218101 8.472 4.695 20.068 0.0903 -0.3235 -0.0997 36013TIP3 H118102 8.497 4.778 20.028 0.2053 -0.3457 -0.0718 36013TIP3 H218103 8.377 4.702 20.078 0.1364 -0.0661 0.1925 36014TIP3 OH218104 1.903 3.354 2.836 0.8389 0.2839 0.0656 36014TIP3 H118105 1.947 3.339 2.753 0.6294 0.0289 -0.0026 36014TIP3 H218106 1.905 3.449 2.849 -0.2286 0.4445 -0.8348 36015TIP3 OH218107 1.361 4.281 3.258 -0.3938 -0.0661 -0.0629 36015TIP3 H118108 1.433 4.335 3.291 0.3987 -1.3880 0.4429 36015TIP3 H218109 1.293 4.288 3.326 0.1585 -0.6012 0.5627 36016TIP3 OH218110 0.053 6.211 2.096 0.3278 0.2847 0.6273 36016TIP3 H118111 0.138 6.187 2.059 0.7355 0.0950 1.6580 36016TIP3 H218112 0.035 6.143 2.161 0.3431 1.4182 1.8550 36017TIP3 OH218113 1.252 10.290 20.936 0.6412 0.1099 0.8649 36017TIP3 H118114 1.314 10.359 20.956 -0.2039 1.1689 -0.0354 36017TIP3 H218115 1.218 10.312 20.849 0.3480 -1.4326 0.5569 36018TIP3 OH218116 1.184 8.238 1.372 0.0895 0.7114 0.5566 36018TIP3 H118117 1.129 8.171 1.411 0.8309 1.4058 2.9438 36018TIP3 H218118 1.137 8.264 1.292 -1.0482 -1.3818 0.4751 36019TIP3 OH218119 3.140 11.317 3.026 0.8477 -0.3172 -0.2419 36019TIP3 H118120 3.138 11.332 3.121 3.0766 0.6131 -0.2816 36019TIP3 H218121 3.134 11.404 2.988 -1.1126 -0.7571 -1.0391 36020TIP3 OH218122 7.963 7.876 21.372 0.1694 0.2682 0.2214 36020TIP3 H118123 8.014 7.798 21.394 1.6337 0.7649 -1.2526 36020TIP3 H218124 7.914 7.851 21.293 -1.0348 0.1787 0.9656 36021TIP3 OH218125 3.390 8.032 0.203 0.2755 0.2234 -0.1366 36021TIP3 H118126 3.416 8.016 0.112 0.5170 1.7821 -0.3706 36021TIP3 H218127 3.298 8.007 0.206 0.3396 -0.1097 -0.7443 36022TIP3 OH218128 7.846 2.775 3.701 0.3628 0.3177 -0.2003 36022TIP3 H118129 7.860 2.837 3.630 0.4095 0.2049 -0.2905 36022TIP3 H218130 7.889 2.815 3.777 0.3196 0.4346 -0.2372 36023TIP3 OH218131 7.054 10.237 20.398 -0.3618 -0.4827 0.5533 36023TIP3 H118132 7.117 10.309 20.390 -0.2131 -0.6280 0.3983 36023TIP3 H218133 7.090 10.168 20.342 -1.5591 0.0630 -0.9328 36024TIP3 OH218134 6.818 0.800 0.907 0.3333 0.3563 -0.6083 36024TIP3 H118135 6.779 0.881 0.874 -0.5422 0.0170 -0.4487 36024TIP3 H218136 6.746 0.737 0.904 1.1383 -0.5552 -1.2338 36025TIP3 OH218137 6.113 2.020 19.514 -0.2889 0.2362 -0.1132 36025TIP3 H118138 6.161 2.006 19.433 0.5890 1.4850 0.1616 36025TIP3 H218139 6.033 2.066 19.487 -0.0689 0.5168 -0.2900 36026TIP3 OH218140 10.015 4.212 2.599 0.0317 0.4158 -0.0866 36026TIP3 H118141 9.985 4.298 2.570 -0.2544 0.5644 0.6164 36026TIP3 H218142 9.950 4.185 2.664 0.7003 0.1528 0.4869 36027TIP3 OH218143 1.732 5.653 1.985 0.0724 -0.0530 0.0604 36027TIP3 H118144 1.794 5.725 1.998 -1.3229 0.7982 2.7410 36027TIP3 H218145 1.751 5.593 2.057 -0.2594 -1.2820 -0.8548 36028TIP3 OH218146 1.207 3.800 1.675 -0.2271 -0.6992 -0.1742 36028TIP3 H118147 1.199 3.842 1.589 1.2985 0.7223 0.3122 36028TIP3 H218148 1.120 3.807 1.714 -0.2372 1.2979 -0.4697 36029TIP3 OH218149 9.068 4.482 21.145 0.0577 -0.0521 -0.0839 36029TIP3 H118150 9.078 4.552 21.210 1.3490 0.4561 -0.7834 36029TIP3 H218151 9.130 4.414 21.173 -0.1553 -0.2930 -0.1936 36030TIP3 OH218152 1.260 9.545 20.268 0.0924 -0.5699 -0.5745 36030TIP3 H118153 1.305 9.477 20.319 2.0259 0.7521 -0.4147 36030TIP3 H218154 1.240 9.614 20.332 0.5939 0.1769 -1.2131 36031TIP3 OH218155 1.771 2.660 19.857 -0.3283 0.1410 0.1625 36031TIP3 H118156 1.803 2.685 19.944 -0.5374 3.0062 -0.4918 36031TIP3 H218157 1.850 2.657 19.803 -0.2069 -1.5735 0.3706 36032TIP3 OH218158 1.308 1.771 1.589 -0.1535 -0.0573 -0.0609 36032TIP3 H118159 1.277 1.686 1.621 0.6485 -0.0829 0.6583 36032TIP3 H218160 1.363 1.805 1.659 -0.1462 0.8852 -0.5105 36033TIP3 OH218161 0.677 6.843 0.065 -0.0351 -0.5681 -0.2426 36033TIP3 H118162 0.702 6.914 0.006 1.0805 -0.1410 0.7047 36033TIP3 H218163 0.698 6.876 0.152 1.1143 -2.2942 0.1805 36034TIP3 OH218164 7.983 4.306 19.526 0.4892 0.0344 0.7941 36034TIP3 H118165 8.006 4.332 19.436 1.8664 -0.4211 0.9895 36034TIP3 H218166 7.927 4.229 19.516 0.3419 0.2017 0.3200 36035TIP3 OH218167 6.244 2.171 0.276 -0.1308 -0.0222 -0.0032 36035TIP3 H118168 6.258 2.090 0.325 -0.3100 -1.2591 -1.9103 36035TIP3 H218169 6.319 2.226 0.299 1.0794 -1.5173 -0.2135 36036TIP3 OH218170 6.595 1.515 21.222 -0.2190 0.2769 0.2911 36036TIP3 H118171 6.653 1.552 21.155 -0.2722 1.3233 0.7998 36036TIP3 H218172 6.569 1.590 21.275 -2.0052 -0.1910 0.1201 36037TIP3 OH218173 4.512 9.606 3.554 0.1375 0.5547 0.0471 36037TIP3 H118174 4.580 9.594 3.620 0.0629 0.2328 0.0632 36037TIP3 H218175 4.441 9.547 3.581 -0.0415 0.6936 -0.1154 36038TIP3 OH218176 5.726 0.675 0.746 -0.8682 0.3434 0.2556 36038TIP3 H118177 5.817 0.684 0.774 -0.9167 0.6489 0.3172 36038TIP3 H218178 5.695 0.595 0.789 -0.4919 -0.0173 -0.1378 36039TIP3 OH218179 5.787 1.090 0.029 -0.3653 0.3568 -0.6534 36039TIP3 H118180 5.795 1.046 -0.056 1.1527 -0.5562 -0.0753 36039TIP3 H218181 5.751 1.022 0.086 1.1882 0.0853 0.0481 36040TIP3 OH218182 5.953 4.126 22.280 0.2020 -0.3502 0.2167 36040TIP3 H118183 5.947 4.145 22.374 -0.5410 0.2009 0.0691 36040TIP3 H218184 6.047 4.130 22.261 0.2937 0.3889 0.7649 36041TIP3 OH218185 11.046 0.732 21.042 0.7473 0.7786 -0.1119 36041TIP3 H118186 10.952 0.716 21.051 0.9145 -0.6113 -0.5329 36041TIP3 H218187 11.055 0.827 21.046 -0.6168 0.9063 0.4517 36042TIP3 OH218188 1.219 4.813 19.918 -0.1043 0.7194 0.2378 36042TIP3 H118189 1.189 4.893 19.961 3.5176 1.7527 1.2195 36042TIP3 H218190 1.201 4.744 19.981 -0.9301 1.1424 0.4814 36043TIP3 OH218191 6.412 9.515 1.885 0.5543 0.7463 -0.4947 36043TIP3 H118192 6.330 9.495 1.838 0.1486 -0.1499 0.5483 36043TIP3 H218193 6.475 9.534 1.816 -0.1135 -0.2027 -1.3973 36044TIP3 OH218194 8.603 1.897 21.517 -0.4441 0.3068 -0.0769 36044TIP3 H118195 8.531 1.863 21.464 -0.2850 1.5408 -1.1301 36044TIP3 H218196 8.656 1.948 21.456 0.8203 0.1796 0.8822 36045TIP3 OH218197 3.721 7.158 21.965 0.8111 0.8970 0.4735 36045TIP3 H118198 3.717 7.156 22.061 -1.3990 1.8591 0.4596 36045TIP3 H218199 3.749 7.070 21.940 1.1038 0.5301 1.9934 36046TIP3 OH218200 6.309 4.071 0.788 -0.4181 0.4719 0.4222 36046TIP3 H118201 6.241 4.137 0.779 0.3662 1.2653 0.1202 36046TIP3 H218202 6.385 4.109 0.743 0.5609 0.1231 1.7080 36047TIP3 OH218203 2.328 4.210 22.491 -0.6178 -0.1621 0.2758 36047TIP3 H118204 2.341 4.222 22.397 -0.3598 0.4382 0.3825 36047TIP3 H218205 2.234 4.196 22.501 -0.4826 -1.5811 -0.2004 36048TIP3 OH218206 4.072 5.400 2.481 0.0806 0.8256 0.2855 36048TIP3 H118207 4.126 5.358 2.548 -0.4157 2.3949 1.7297 36048TIP3 H218208 4.122 5.475 2.452 -0.3842 1.0530 0.0585 36049TIP3 OH218209 9.924 0.441 21.238 0.1425 -0.4643 0.5480 36049TIP3 H118210 9.885 0.354 21.227 0.9131 -0.6726 -0.7107 36049TIP3 H218211 10.011 0.425 21.273 0.8577 -0.3335 -1.0752 36050TIP3 OH218212 1.869 1.285 20.588 0.0591 -0.5182 0.2848 36050TIP3 H118213 1.833 1.295 20.677 -2.5442 -0.0899 -0.7175 36050TIP3 H218214 1.858 1.371 20.548 1.3948 -0.6485 -0.4228 36051TIP3 OH218215 0.706 5.914 20.491 0.0814 -0.3199 0.5892 36051TIP3 H118216 0.722 5.854 20.564 -0.1170 -1.7911 -0.5193 36051TIP3 H218217 0.792 5.931 20.454 0.0613 -0.5482 0.4356 36052TIP3 OH218218 1.088 4.171 20.397 0.9451 -0.2387 0.5588 36052TIP3 H118219 1.022 4.216 20.449 -0.1774 -0.5721 -0.5309 36052TIP3 H218220 1.054 4.082 20.385 0.9229 -0.0479 -1.0999 36053TIP3 OH218221 11.378 1.011 20.062 -0.3231 -0.1563 -0.9276 36053TIP3 H118222 11.395 0.921 20.090 -2.1845 -0.0805 0.7117 36053TIP3 H218223 11.411 1.016 19.973 1.4654 -1.9211 -0.4280 36054TIP3 OH218224 9.851 7.892 19.619 0.2361 0.2748 0.0572 36054TIP3 H118225 9.885 7.802 19.626 1.3896 0.6146 -0.7973 36054TIP3 H218226 9.793 7.902 19.694 0.0162 -1.2204 0.1078 36055TIP3 OH218227 5.030 4.055 20.942 0.7974 0.2681 -0.5582 36055TIP3 H118228 5.071 4.092 20.864 1.8235 -1.9306 -1.1212 36055TIP3 H218229 5.092 3.989 20.973 -1.3389 -1.6590 -0.1704 36056TIP3 OH218230 5.614 4.609 19.619 0.5461 0.1445 -0.5455 36056TIP3 H118231 5.626 4.522 19.580 -1.0088 0.5500 -2.0483 36056TIP3 H218232 5.678 4.664 19.573 -0.5760 0.4049 -1.8406 36057TIP3 OH218233 0.832 8.778 2.162 -0.0424 0.3177 0.4271 36057TIP3 H118234 0.915 8.805 2.201 1.3912 0.9494 -2.7400 36057TIP3 H218235 0.766 8.826 2.211 1.6744 1.7011 1.4978 36058TIP3 OH218236 9.642 9.914 0.177 -0.2670 -0.1300 -0.5777 36058TIP3 H118237 9.709 9.854 0.210 -0.8333 -1.1885 -1.2941 36058TIP3 H218238 9.681 9.954 0.099 -0.4417 -0.7371 -0.9877 36059TIP3 OH218239 8.770 0.021 19.514 0.0560 -0.5394 -0.6339 36059TIP3 H118240 8.688 0.032 19.466 0.4245 3.4113 -0.6862 36059TIP3 H218241 8.836 0.010 19.446 -0.0497 -0.5910 -0.7310 36060TIP3 OH218242 11.521 0.973 19.834 -0.0588 0.0042 -0.0770 36060TIP3 H118243 11.546 0.899 19.778 -0.8748 0.4674 -1.0954 36060TIP3 H218244 11.550 1.050 19.785 0.8648 0.3741 1.0227 36061TIP3 OH218245 6.637 10.756 19.775 0.3284 0.3823 0.1732 36061TIP3 H118246 6.686 10.688 19.729 0.0437 0.1741 0.1708 36061TIP3 H218247 6.643 10.731 19.868 -0.5732 -0.1794 0.0885 36062TIP3 OH218248 1.516 5.204 20.611 0.1982 0.1709 -0.4281 36062TIP3 H118249 1.573 5.233 20.683 0.1184 1.0436 -0.7013 36062TIP3 H218250 1.491 5.115 20.635 1.3800 -0.0986 -0.1174 36063TIP3 OH218251 7.114 4.802 0.006 -0.1645 -0.9145 0.1330 36063TIP3 H118252 7.074 4.795 0.094 -1.6278 0.2754 -0.3826 36063TIP3 H218253 7.172 4.877 0.013 -1.8095 0.4637 -0.4094 36064TIP3 OH218254 9.133 8.746 22.038 -0.2476 -0.3864 -0.2171 36064TIP3 H118255 9.051 8.790 22.062 -1.4342 -1.9673 -1.2105 36064TIP3 H218256 9.114 8.653 22.045 1.5974 -0.7977 -0.1290 36065TIP3 OH218257 4.439 8.348 3.302 0.8869 0.1202 0.3976 36065TIP3 H118258 4.458 8.420 3.242 0.5217 0.4838 0.7127 36065TIP3 H218259 4.402 8.391 3.379 0.0973 -0.4559 0.3516 36066TIP3 OH218260 0.297 1.898 2.182 0.2511 0.7627 -0.4066 36066TIP3 H118261 0.254 1.894 2.268 0.2785 -0.4138 -0.4296 36066TIP3 H218262 0.270 1.982 2.146 -0.8211 0.7132 0.2215 36067TIP3 OH218263 1.943 4.456 21.278 -0.3795 0.2185 0.1237 36067TIP3 H118264 1.896 4.535 21.306 -1.4959 -0.0558 -0.9069 36067TIP3 H218265 1.999 4.434 21.352 -1.4570 0.8878 1.1611 36068TIP3 OH218266 10.423 0.179 19.392 0.0022 -0.0576 -0.3038 36068TIP3 H118267 10.513 0.150 19.380 -0.4726 -1.0898 -1.7311 36068TIP3 H218268 10.430 0.272 19.412 1.3560 0.1596 -1.5797 36069TIP3 OH218269 9.850 8.455 19.395 -0.3383 -0.2129 -0.0372 36069TIP3 H118270 9.909 8.530 19.398 -1.0879 0.3550 1.5386 36069TIP3 H218271 9.800 8.468 19.314 -0.1405 0.7382 -0.0223 36070TIP3 OH218272 4.161 9.007 20.823 -0.1624 0.3605 0.0625 36070TIP3 H118273 4.219 9.074 20.787 -0.8519 1.5243 1.0390 36070TIP3 H218274 4.219 8.935 20.846 0.7187 0.9633 -0.2100 36071TIP3 OH218275 2.087 10.384 19.695 0.6905 -0.3086 -0.2028 36071TIP3 H118276 2.106 10.298 19.729 0.8093 -0.4492 -0.6155 36071TIP3 H218277 2.063 10.369 19.603 -0.0860 0.0021 -0.0652 36072TIP3 OH218278 0.792 0.011 21.642 0.4966 -0.4547 0.0809 36072TIP3 H118279 0.799 0.102 21.612 -1.0624 0.1373 1.3864 36072TIP3 H218280 0.808 0.015 21.736 0.1398 -1.4980 0.2007 36073TIP3 OH218281 7.997 3.816 1.754 -0.0900 -0.0628 0.3798 36073TIP3 H118282 7.924 3.849 1.701 0.8226 3.4785 1.0686 36073TIP3 H218283 7.968 3.730 1.783 -1.9479 -0.8681 -3.2045 36074TIP3 OH218284 5.468 5.973 20.385 -0.6005 -0.1131 -0.1766 36074TIP3 H118285 5.412 5.908 20.343 -1.3889 -0.4340 1.3055 36074TIP3 H218286 5.509 5.927 20.458 0.7885 0.4086 -0.5983 36075TIP3 OH218287 1.348 10.823 0.787 0.6224 0.2427 0.1396 36075TIP3 H118288 1.416 10.865 0.839 0.8653 -1.0202 0.8712 36075TIP3 H218289 1.385 10.820 0.698 1.9266 -1.2222 0.6924 36076TIP3 OH218290 2.105 1.140 2.728 -0.0038 0.7733 -0.0874 36076TIP3 H118291 2.069 1.055 2.752 2.2238 -0.8894 -2.1952 36076TIP3 H218292 2.049 1.203 2.773 -0.3705 -1.7928 3.4396 36077TIP3 OH218293 5.690 1.426 0.633 -0.1590 -0.6127 0.0180 36077TIP3 H118294 5.786 1.420 0.631 0.1720 2.3711 1.2584 36077TIP3 H218295 5.664 1.417 0.541 1.4734 -0.1522 -0.5351 36078TIP3 OH218296 2.091 7.007 3.616 0.4723 -0.3419 -0.5015 36078TIP3 H118297 2.056 6.988 3.703 2.1650 0.6696 0.4676 36078TIP3 H218298 2.047 6.945 3.558 0.0673 -1.7754 1.2416 36079TIP3 OH218299 10.582 5.598 22.061 0.7418 0.0912 -0.4978 36079TIP3 H118300 10.516 5.634 22.001 0.0964 0.0436 0.1645 36079TIP3 H218301 10.579 5.503 22.046 1.5248 0.1821 -1.3194 36080TIP3 OH218302 0.056 3.532 19.213 0.3922 -0.4893 0.3774 36080TIP3 H118303 -0.033 3.546 19.183 0.5049 -0.2798 0.1343 36080TIP3 H218304 0.065 3.437 19.218 -0.2739 -0.4902 1.7220 36081TIP3 OH218305 10.995 1.193 1.055 0.6436 0.5143 -0.6114 36081TIP3 H118306 10.938 1.126 1.015 -1.0020 1.1426 0.6047 36081TIP3 H218307 11.049 1.144 1.116 0.7989 0.0326 -1.1214 36082TIP3 OH218308 10.380 0.439 21.970 0.2221 0.3636 0.1888 36082TIP3 H118309 10.395 0.483 21.886 2.2922 -0.8768 -0.1826 36082TIP3 H218310 10.395 0.506 22.036 -0.8489 1.2163 -0.4151 36083TIP3 OH218311 2.594 9.785 21.643 0.4150 0.4638 0.0071 36083TIP3 H118312 2.575 9.870 21.681 -1.3090 0.1439 -0.0522 36083TIP3 H218313 2.654 9.803 21.570 1.8349 1.3414 1.3361 36084TIP3 OH218314 0.339 2.803 2.988 -0.0592 -0.0120 0.0518 36084TIP3 H118315 0.270 2.869 2.980 -0.3608 -0.3341 -0.0099 36084TIP3 H218316 0.304 2.726 2.944 0.4266 -0.1127 -0.1584 36085TIP3 OH218317 2.691 3.508 2.732 0.0924 0.5477 0.5884 36085TIP3 H118318 2.709 3.425 2.774 0.6886 0.8177 0.8796 36085TIP3 H218319 2.686 3.571 2.804 -2.4611 0.4560 0.5901 36086TIP3 OH218320 7.414 9.475 19.278 0.0579 -0.2414 0.3562 36086TIP3 H118321 7.393 9.418 19.352 1.8804 -2.1842 -0.5528 36086TIP3 H218322 7.499 9.512 19.300 -0.3218 0.8072 0.1236 36087TIP3 OH218323 7.557 2.047 3.004 0.0988 -0.3778 -0.6219 36087TIP3 H118324 7.483 2.088 2.960 0.5793 0.0750 -1.0265 36087TIP3 H218325 7.634 2.094 2.971 0.3941 1.3134 2.1154 36088TIP3 OH218326 10.224 4.376 1.006 -0.1225 -0.4776 -0.2347 36088TIP3 H118327 10.147 4.321 1.026 -0.7440 0.6034 0.4745 36088TIP3 H218328 10.241 4.361 0.913 0.1445 -2.3654 0.0803 36089TIP3 OH218329 8.591 7.951 21.958 0.2489 0.5884 0.0585 36089TIP3 H118330 8.663 7.918 21.904 -0.4953 2.2484 -2.1155 36089TIP3 H218331 8.515 7.902 21.929 -0.2110 1.6908 -0.6748 36090TIP3 OH218332 1.066 3.190 18.887 -0.1279 0.1526 0.5560 36090TIP3 H118333 1.155 3.155 18.885 -0.2124 -0.1766 1.6743 36090TIP3 H218334 1.077 3.285 18.884 0.2205 0.0966 -0.0823 36091TIP3 OH218335 2.377 8.612 3.746 -0.3913 -0.1527 -0.4372 36091TIP3 H118336 2.381 8.673 3.673 -0.3332 -0.6642 -0.8661 36091TIP3 H218337 2.295 8.634 3.792 -1.5048 -1.1578 -1.8434 36092TIP3 OH218338 7.271 9.349 19.745 -0.2582 -0.1079 -0.5889 36092TIP3 H118339 7.206 9.407 19.784 1.7806 1.9741 -0.0772 36092TIP3 H218340 7.284 9.384 19.657 0.1903 -0.5146 -0.6891 36093TIP3 OH218341 2.392 11.422 0.116 0.0917 0.4926 -0.4792 36093TIP3 H118342 2.381 11.510 0.081 -0.5764 -0.4130 -2.7151 36093TIP3 H218343 2.305 11.383 0.111 0.5087 -0.5206 -0.1335 36094TIP3 OH218344 5.597 1.392 20.995 0.3012 -0.0052 -0.4332 36094TIP3 H118345 5.568 1.309 21.032 -1.3667 0.8119 0.1730 36094TIP3 H218346 5.685 1.373 20.960 -0.1419 -2.0696 -0.5504 36095TIP3 OH218347 2.922 4.398 19.719 0.4084 0.0086 -0.0022 36095TIP3 H118348 2.998 4.455 19.708 0.1348 0.5531 0.8275 36095TIP3 H218349 2.924 4.340 19.643 1.7297 -0.0813 0.0790 36096TIP3 OH218350 5.401 9.690 1.680 -0.0424 -0.2808 0.7048 36096TIP3 H118351 5.434 9.606 1.647 -0.9327 0.0942 -1.3006 36096TIP3 H218352 5.308 9.674 1.697 0.1591 -0.1433 1.9972 36097TIP3 OH218353 0.753 8.126 3.841 0.1450 -0.1361 0.6652 36097TIP3 H118354 0.841 8.094 3.860 -0.0798 -1.3203 -0.1977 36097TIP3 H218355 0.724 8.075 3.765 -0.2475 2.1369 -0.8125 36098TIP3 OH218356 3.455 10.285 20.777 0.0328 -0.6802 -0.2265 36098TIP3 H118357 3.536 10.237 20.792 -0.0898 -0.5959 0.7393 36098TIP3 H218358 3.474 10.340 20.701 0.3849 -1.7534 -0.9312 36099TIP3 OH218359 10.844 5.449 22.033 0.5335 -0.3866 0.1908 36099TIP3 H118360 10.766 5.394 22.040 0.5002 -1.0587 -3.5288 36099TIP3 H218361 10.878 5.454 22.123 -2.9619 -1.1741 1.7331 36100TIP3 OH218362 9.765 5.406 19.332 0.1374 -0.3810 -0.1466 36100TIP3 H118363 9.839 5.370 19.282 -1.8671 -4.1671 -0.8250 36100TIP3 H218364 9.693 5.346 19.312 -2.0145 0.6127 3.7509 36101TIP3 OH218365 2.964 7.622 0.279 -0.6297 0.1252 0.2461 36101TIP3 H118366 3.022 7.546 0.274 1.9670 1.8361 1.7944 36101TIP3 H218367 2.903 7.601 0.349 -0.4947 -0.8590 0.0846 36102TIP3 OH218368 4.774 3.112 21.712 -0.6698 1.1378 -0.0784 36102TIP3 H118369 4.773 3.101 21.807 -1.6660 0.7121 -0.1229 36102TIP3 H218370 4.689 3.077 21.683 0.5656 -1.0442 -1.3831 36103TIP3 OH218371 8.618 10.462 1.519 0.2212 -0.0576 0.5848 36103TIP3 H118372 8.609 10.417 1.603 -0.1935 -0.6744 0.2167 36103TIP3 H218373 8.530 10.495 1.499 0.4752 0.7380 0.7487 36104TIP3 OH218374 11.605 3.208 20.818 0.2159 -0.1908 0.3037 36104TIP3 H118375 11.544 3.174 20.753 1.0829 1.2792 -1.3659 36104TIP3 H218376 11.559 3.280 20.860 -0.3691 -1.1820 1.4422 36105TIP3 OH218377 4.115 3.820 3.845 0.3287 -0.0102 0.2533 36105TIP3 H118378 4.023 3.810 3.820 -0.0557 1.1322 1.1215 36105TIP3 H218379 4.147 3.730 3.855 -0.6277 -0.4234 -0.2627 36106TIP3 OH218380 1.785 9.941 21.444 -0.0253 0.1454 -0.1636 36106TIP3 H118381 1.716 9.900 21.392 0.4805 0.0221 -0.7537 36106TIP3 H218382 1.741 9.970 21.524 0.0221 -3.9260 1.5901 36107TIP3 OH218383 5.141 6.474 1.524 0.3681 -0.0207 0.2620 36107TIP3 H118384 5.091 6.554 1.539 2.6194 1.2036 1.8746 36107TIP3 H218385 5.181 6.487 1.438 -1.5645 -0.7725 -0.7928 36108TIP3 OH218386 9.518 4.773 2.663 0.6776 -0.3393 -0.8050 36108TIP3 H118387 9.578 4.732 2.600 0.7351 -1.1769 -0.2150 36108TIP3 H218388 9.431 4.764 2.622 0.4981 -2.3174 -0.0844 36109TIP3 OH218389 2.226 4.033 22.233 -0.0021 -0.1936 -0.1265 36109TIP3 H118390 2.284 3.976 22.283 0.6108 -0.0647 -0.6818 36109TIP3 H218391 2.284 4.086 22.179 -0.6429 -0.2128 -0.8598 36110TIP3 OH218392 11.281 2.919 22.047 0.2063 0.2600 -0.1506 36110TIP3 H118393 11.269 3.013 22.055 -0.4340 0.1986 -0.3415 36110TIP3 H218394 11.260 2.899 21.956 0.6087 -0.0271 -0.1844 36111TIP3 OH218395 5.616 7.001 20.052 -0.4589 0.3155 -0.7359 36111TIP3 H118396 5.680 6.930 20.042 0.3613 1.2480 -2.4784 36111TIP3 H218397 5.534 6.964 20.021 -0.1959 -0.1191 -0.9218 36112TIP3 OH218398 9.826 1.184 21.861 0.1816 0.2919 -0.1430 36112TIP3 H118399 9.836 1.277 21.877 -1.1065 0.1928 1.4634 36112TIP3 H218400 9.907 1.145 21.895 0.8986 0.8355 -1.1841 36113TIP3 OH218401 5.144 4.318 19.194 0.2528 0.1603 -0.8225 36113TIP3 H118402 5.224 4.363 19.219 0.3295 -0.9796 1.2704 36113TIP3 H218403 5.160 4.226 19.216 -1.1527 -0.3005 -1.5848 36114TIP3 OH218404 7.714 7.579 0.179 0.1937 0.6983 0.1816 36114TIP3 H118405 7.783 7.640 0.154 -0.9861 1.2349 -1.9959 36114TIP3 H218406 7.750 7.492 0.159 0.8827 0.8381 0.7737 36115TIP3 OH218407 9.160 4.624 19.946 -0.1391 0.0705 0.1056 36115TIP3 H118408 9.253 4.647 19.952 -0.5452 1.5871 1.1011 36115TIP3 H218409 9.141 4.584 20.031 -0.7687 1.3199 0.5763 36116TIP3 OH218410 2.294 5.565 22.253 0.5577 -0.2489 0.4442 36116TIP3 H118411 2.276 5.649 22.294 1.8742 0.7789 -0.9816 36116TIP3 H218412 2.328 5.510 22.324 2.0160 1.2113 0.9320 36117TIP3 OH218413 7.300 4.293 0.686 -0.1502 0.1397 -0.4084 36117TIP3 H118414 7.209 4.263 0.694 -0.1094 0.2280 0.4584 36117TIP3 H218415 7.302 4.341 0.602 -0.3336 -1.7851 -1.5660 36118TIP3 OH218416 5.068 8.227 2.362 0.0155 0.1633 0.8761 36118TIP3 H118417 5.002 8.296 2.372 1.5160 2.0267 -1.0238 36118TIP3 H218418 5.147 8.265 2.400 0.6252 -0.9683 0.7772 36119TIP3 OH218419 2.666 10.956 21.274 -0.4990 0.5582 -0.1558 36119TIP3 H118420 2.656 10.919 21.186 -3.5450 -0.6689 0.5783 36119TIP3 H218421 2.653 10.882 21.333 -0.0117 1.6272 1.3487 36120TIP3 OH218422 5.629 3.198 20.466 0.1690 0.0426 -0.4577 36120TIP3 H118423 5.599 3.176 20.378 1.5563 -0.8556 -0.7393 36120TIP3 H218424 5.635 3.114 20.511 -0.6157 0.5035 0.5430 36121TIP3 OH218425 8.952 1.854 21.414 0.1251 -0.3011 -0.2319 36121TIP3 H118426 8.894 1.929 21.427 -1.9019 -1.3489 -2.3277 36121TIP3 H218427 8.901 1.779 21.447 2.0183 -0.8558 1.6459 36122TIP3 OH218428 3.358 0.498 0.985 -0.2749 -0.2822 0.2927 36122TIP3 H118429 3.437 0.498 1.040 -0.4271 1.8792 0.6113 36122TIP3 H218430 3.296 0.442 1.032 0.2468 -0.0240 1.3210 36123TIP3 OH218431 3.825 2.681 3.745 -0.4643 0.3542 -0.2446 36123TIP3 H118432 3.899 2.620 3.753 -1.8300 -1.3640 -0.1317 36123TIP3 H218433 3.768 2.658 3.818 -0.9375 1.9430 -0.0855 36124TIP3 OH218434 6.245 3.432 1.117 0.1993 -0.3618 0.0512 36124TIP3 H118435 6.219 3.432 1.025 1.0731 2.1997 -0.2804 36124TIP3 H218436 6.166 3.456 1.165 -0.0255 -0.7663 -0.1158 36125TIP3 OH218437 7.031 9.337 19.039 -0.1781 -0.3109 0.5101 36125TIP3 H118438 7.098 9.357 18.973 0.4760 0.8640 1.4934 36125TIP3 H218439 6.966 9.406 19.028 -0.4612 -0.5622 0.5973 36126TIP3 OH218440 6.278 8.202 22.468 -0.7814 -0.2508 -0.5125 36126TIP3 H118441 6.280 8.243 22.381 0.3182 -2.1471 -1.4428 36126TIP3 H218442 6.189 8.216 22.499 -0.5556 2.6001 -0.8327 36127TIP3 OH218443 4.565 4.151 21.298 -0.2763 0.0089 0.3142 36127TIP3 H118444 4.584 4.236 21.337 -0.9526 0.4037 -0.2118 36127TIP3 H218445 4.508 4.170 21.224 0.5434 -0.7726 -0.5605 36128TIP3 OH218446 1.714 8.704 22.148 0.1801 0.2533 0.4015 36128TIP3 H118447 1.672 8.769 22.092 0.4365 1.9449 2.0896 36128TIP3 H218448 1.763 8.648 22.087 -1.3776 0.5950 -1.2376 36129TIP3 OH218449 6.148 6.355 1.344 0.6475 0.1156 0.0320 36129TIP3 H118450 6.205 6.298 1.293 2.3805 0.2088 1.7479 36129TIP3 H218451 6.207 6.421 1.382 -0.4036 -0.2911 2.5981 36130TIP3 OH218452 10.052 8.812 1.973 -0.1569 0.5914 -0.1972 36130TIP3 H118453 10.029 8.777 1.887 -1.3851 -2.3417 1.1778 36130TIP3 H218454 9.979 8.869 1.996 -0.7393 -0.0723 -0.3638 36131TIP3 OH218455 9.399 2.456 1.071 -0.2559 0.4901 0.6182 36131TIP3 H118456 9.396 2.415 0.984 1.0133 1.8532 -0.1191 36131TIP3 H218457 9.489 2.487 1.079 -0.4053 0.5516 2.3700 36132TIP3 OH218458 0.261 6.536 0.782 -0.0438 0.2500 -0.3195 36132TIP3 H118459 0.263 6.550 0.877 -0.7658 0.8428 -0.3810 36132TIP3 H218460 0.172 6.504 0.764 0.1906 -0.1751 -0.7589 36133TIP3 OH218461 0.648 0.698 19.580 0.3544 0.4270 -0.0903 36133TIP3 H118462 0.654 0.603 19.585 -1.9133 0.2166 -0.0418 36133TIP3 H218463 0.594 0.715 19.502 -2.2667 1.4242 1.7882 36134TIP3 OH218464 6.989 11.337 3.170 -0.0275 0.0375 0.1621 36134TIP3 H118465 6.950 11.421 3.191 1.1769 0.0926 2.4061 36134TIP3 H218466 6.934 11.272 3.214 1.2456 -0.0062 1.8048 36135TIP3 OH218467 11.343 6.824 1.246 -0.0315 0.2133 0.3292 36135TIP3 H118468 11.332 6.781 1.331 0.0177 -1.0867 -0.3020 36135TIP3 H218469 11.426 6.871 1.253 1.3882 -2.1208 0.1072 36136TIP3 OH218470 1.730 11.017 0.426 -0.0823 -0.3274 -0.1229 36136TIP3 H118471 1.709 11.081 0.357 0.5487 -0.1837 -0.1916 36136TIP3 H218472 1.823 10.998 0.413 -0.1429 -0.8776 0.2199 36137TIP3 OH218473 4.737 9.591 21.388 -0.0068 -0.0790 -0.6808 36137TIP3 H118474 4.674 9.664 21.390 -1.9450 -1.5289 -2.9605 36137TIP3 H218475 4.698 9.525 21.445 0.6282 -0.1428 -0.3202 36138TIP3 OH218476 5.207 2.417 19.399 -0.6428 0.9095 0.3966 36138TIP3 H118477 5.207 2.442 19.307 0.6516 1.3785 0.5051 36138TIP3 H218478 5.164 2.331 19.401 0.8808 0.0540 -0.9012 36139TIP3 OH218479 10.755 4.974 22.439 0.3344 0.0764 -0.3789 36139TIP3 H118480 10.677 5.022 22.467 0.7711 0.2207 0.6374 36139TIP3 H218481 10.794 5.028 22.371 0.9033 1.2821 0.8443 36140TIP3 OH218482 0.905 5.987 0.490 0.0826 0.2508 -0.0262 36140TIP3 H118483 0.845 6.061 0.483 1.5602 1.3277 -3.0987 36140TIP3 H218484 0.882 5.946 0.573 -6.9829 -1.3749 -2.0863 36141TIP3 OH218485 9.528 7.047 1.958 -0.6133 0.2568 -0.2700 36141TIP3 H118486 9.599 7.100 1.994 -0.8843 0.2680 0.2567 36141TIP3 H218487 9.559 6.957 1.969 -1.3824 0.1753 1.5284 36142TIP3 OH218488 6.430 10.333 2.704 0.1874 -0.2706 0.3696 36142TIP3 H118489 6.354 10.293 2.663 0.6836 -0.9352 0.0788 36142TIP3 H218490 6.399 10.358 2.791 -0.5627 0.1481 -0.0083 36143TIP3 OH218491 6.110 7.476 3.804 -0.4508 -0.1062 0.7960 36143TIP3 H118492 6.205 7.477 3.813 -0.5586 -0.4823 2.1353 36143TIP3 H218493 6.081 7.406 3.862 -1.4251 -1.2466 -0.9842 36144TIP3 OH218494 4.813 5.417 20.206 -0.7389 0.0497 -0.5627 36144TIP3 H118495 4.780 5.375 20.285 -0.9381 1.0644 -0.0867 36144TIP3 H218496 4.874 5.354 20.169 -0.1881 -0.2082 0.7276 36145TIP3 OH218497 10.432 9.904 1.734 0.0426 0.2743 -0.0592 36145TIP3 H118498 10.427 9.824 1.788 -1.1430 -0.8281 -1.7135 36145TIP3 H218499 10.483 9.965 1.787 0.1002 -1.2205 1.7165 36146TIP3 OH218500 9.458 4.434 19.710 0.4572 -0.3005 0.2211 36146TIP3 H118501 9.506 4.435 19.793 0.9016 1.2406 -0.0238 36146TIP3 H218502 9.383 4.377 19.727 1.1384 -0.9150 1.3224 36147TIP3 OH218503 7.345 3.643 2.658 0.1739 -0.1715 -0.1612 36147TIP3 H118504 7.383 3.672 2.576 -1.6885 -1.6755 -1.6522 36147TIP3 H218505 7.290 3.716 2.687 0.1775 0.0533 -0.7174 36148TIP3 OH218506 5.590 4.141 19.744 0.1514 -0.7188 -0.0923 36148TIP3 H118507 5.673 4.096 19.727 1.3514 0.9579 1.0220 36148TIP3 H218508 5.595 4.221 19.692 -0.3868 -0.1972 0.6362 36149TIP3 OH218509 3.506 5.805 20.495 0.3740 0.1118 0.4729 36149TIP3 H118510 3.510 5.850 20.410 0.6338 -1.3529 -0.3388 36149TIP3 H218511 3.551 5.863 20.556 -0.6054 1.6054 -0.1936 36150TIP3 OH218512 5.966 5.195 0.262 -0.0996 0.2691 0.1757 36150TIP3 H118513 6.021 5.235 0.328 0.8028 0.0981 -0.4575 36150TIP3 H218514 6.009 5.112 0.240 -0.6515 0.0859 -0.2674 36151TIP3 OH218515 2.094 7.594 19.691 0.7898 -0.1793 0.4964 36151TIP3 H118516 2.098 7.540 19.613 -0.5205 1.6766 -0.9496 36151TIP3 H218517 2.050 7.539 19.756 -0.5574 -0.8690 -0.9338 36152TIP3 OH218518 2.755 0.193 1.983 -0.0745 -0.1682 -0.1663 36152TIP3 H118519 2.743 0.273 2.035 0.6758 0.0459 -0.3129 36152TIP3 H218520 2.848 0.192 1.963 -0.1357 -0.9326 -0.4160 36153TIP3 OH218521 1.636 10.188 3.375 0.1069 0.1032 0.0965 36153TIP3 H118522 1.670 10.100 3.395 0.4679 0.4823 1.2197 36153TIP3 H218523 1.555 10.194 3.425 0.0319 0.3823 -0.0566 36154TIP3 OH218524 7.371 10.655 20.991 0.1839 -0.2507 -1.1385 36154TIP3 H118525 7.355 10.561 20.982 2.8658 -0.8754 -0.3623 36154TIP3 H218526 7.377 10.670 21.086 3.1519 -0.0754 -1.2467 36155TIP3 OH218527 8.095 3.382 18.518 0.0324 0.2520 0.0150 36155TIP3 H118528 8.106 3.466 18.472 2.3659 -0.2311 -0.4181 36155TIP3 H218529 8.003 3.359 18.503 0.3232 0.7609 -3.3615 36156TIP3 OH218530 6.102 4.649 3.029 -0.5458 -0.5379 0.1262 36156TIP3 H118531 6.155 4.668 2.951 0.1237 -2.0900 0.1482 36156TIP3 H218532 6.135 4.709 3.096 1.2413 -1.4351 0.1303 36157TIP3 OH218533 2.685 7.215 2.201 0.1605 -0.6306 -0.0160 36157TIP3 H118534 2.704 7.214 2.295 -1.2377 1.2978 0.3552 36157TIP3 H218535 2.733 7.291 2.168 0.5590 -1.2366 -0.8604 36158TIP3 OH218536 7.823 1.375 1.711 0.3175 0.3531 -0.2575 36158TIP3 H118537 7.793 1.354 1.799 0.5262 0.4699 -0.1596 36158TIP3 H218538 7.919 1.375 1.717 0.3266 0.7736 -0.3888 36159TIP3 OH218539 7.028 11.043 20.690 0.1776 -0.3283 0.0087 36159TIP3 H118540 6.967 11.020 20.620 -0.2608 3.1677 -0.9798 36159TIP3 H218541 6.994 10.998 20.767 -1.9543 -0.8345 -1.1493 36160TIP3 OH218542 0.818 8.336 0.793 0.3497 -0.4173 0.6281 36160TIP3 H118543 0.726 8.355 0.776 0.8235 0.4848 -1.1524 36160TIP3 H218544 0.832 8.367 0.882 -1.5803 -2.7131 1.8600 36161TIP3 OH218545 3.325 6.504 20.051 0.2888 0.1661 -0.1823 36161TIP3 H118546 3.405 6.555 20.042 -0.3352 1.1800 -0.2017 36161TIP3 H218547 3.334 6.460 20.136 1.6404 -1.1885 -0.9771 36162TIP3 OH218548 4.879 8.549 20.313 -0.2370 0.4931 0.7509 36162TIP3 H118549 4.788 8.576 20.307 -0.3223 0.2840 1.1130 36162TIP3 H218550 4.889 8.484 20.243 -0.8616 -0.8632 1.8584 36163TIP3 OH218551 2.391 9.551 20.061 0.1714 -0.1767 0.3736 36163TIP3 H118552 2.333 9.549 19.985 -1.1335 -0.4279 1.3542 36163TIP3 H218553 2.379 9.466 20.103 0.5946 0.1008 1.0680 36164TIP3 OH218554 2.999 3.654 19.835 -0.2690 -0.2467 -0.0094 36164TIP3 H118555 3.066 3.714 19.868 -1.2717 0.4538 0.8346 36164TIP3 H218556 2.925 3.667 19.895 -1.9458 0.5766 -2.1586 36165TIP3 OH218557 7.301 2.871 18.939 -0.4284 0.2642 -0.6897 36165TIP3 H118558 7.258 2.793 18.973 -1.7373 -0.1450 -3.0590 36165TIP3 H218559 7.387 2.871 18.980 -0.6326 -2.0873 -0.1431 36166TIP3 OH218560 4.252 0.163 2.098 0.8957 -0.2316 -0.1869 36166TIP3 H118561 4.167 0.119 2.090 0.9410 -0.3355 -0.1086 36166TIP3 H218562 4.270 0.196 2.010 0.4166 0.4628 -0.0400 36167TIP3 OH218563 10.401 1.128 2.865 -0.3625 -0.2560 0.1519 36167TIP3 H118564 10.359 1.213 2.852 -0.7609 -0.5430 -0.5011 36167TIP3 H218565 10.342 1.082 2.925 -1.1939 -0.7864 -1.0338 36168TIP3 OH218566 1.476 8.059 22.353 0.1021 0.3439 -0.4168 36168TIP3 H118567 1.474 7.969 22.387 1.1326 0.7756 0.8529 36168TIP3 H218568 1.514 8.050 22.265 1.7629 -0.3185 0.3138 36169TIP3 OH218569 8.600 1.914 21.798 -0.2535 0.6351 -0.4018 36169TIP3 H118570 8.609 1.898 21.704 -0.2632 -1.6181 -0.0755 36169TIP3 H218571 8.506 1.905 21.815 -0.0844 -0.4899 0.0302 36170TIP3 OH218572 4.239 0.278 21.269 -0.0281 0.1909 -0.0988 36170TIP3 H118573 4.188 0.234 21.201 1.5814 0.4368 -1.5283 36170TIP3 H218574 4.330 0.259 21.246 0.6882 2.9841 0.0919 36171TIP3 OH218575 10.492 5.669 20.770 -0.3531 0.5070 -0.1736 36171TIP3 H118576 10.436 5.687 20.695 -0.2459 -0.0483 -0.3886 36171TIP3 H218577 10.434 5.628 20.834 -0.3357 0.5264 -0.1458 36172TIP3 OH218578 3.457 2.546 18.795 0.0918 0.5355 0.0680 36172TIP3 H118579 3.526 2.485 18.766 0.2115 -0.8894 2.9897 36172TIP3 H218580 3.459 2.616 18.730 2.9143 -0.4427 -1.0996 36173TIP3 OH218581 2.960 2.754 19.658 0.1239 1.0669 -0.2775 36173TIP3 H118582 2.986 2.767 19.749 -0.8644 -0.1988 0.2265 36173TIP3 H218583 3.009 2.677 19.630 -0.6635 0.5552 -0.3076 36174TIP3 OH218584 7.843 2.918 2.324 -0.2558 0.0932 0.3304 36174TIP3 H118585 7.851 2.874 2.239 1.9156 1.7353 -0.3767 36174TIP3 H218586 7.931 2.918 2.360 -0.5787 2.0218 1.2342 36175TIP3 OH218587 0.493 7.122 1.298 -0.7056 0.1857 -0.5943 36175TIP3 H118588 0.438 7.182 1.349 -0.2283 -0.4887 0.7726 36175TIP3 H218589 0.502 7.044 1.353 -0.1772 -0.5938 -1.7349 36176TIP3 OH218590 0.025 7.641 3.209 0.2028 0.2981 0.0160 36176TIP3 H118591 0.004 7.637 3.116 0.7409 -0.9621 -0.0763 36176TIP3 H218592 0.096 7.705 3.215 1.0212 -0.5121 -0.6391 36177TIP3 OH218593 5.449 2.405 19.520 0.2226 -0.0582 -0.4325 36177TIP3 H118594 5.361 2.419 19.484 0.5844 1.3716 -0.8360 36177TIP3 H218595 5.436 2.401 19.614 -0.2652 0.1851 -0.4847 36178TIP3 OH218596 5.178 5.152 21.871 -0.3178 -0.2092 -0.0940 36178TIP3 H118597 5.227 5.095 21.811 0.1963 -0.4043 0.4969 36178TIP3 H218598 5.130 5.212 21.814 -3.5940 -3.3006 -0.9807 36179TIP3 OH218599 1.131 4.840 2.199 -0.0802 0.1853 -0.2948 36179TIP3 H118600 1.208 4.786 2.184 -0.6427 -0.8890 0.5304 36179TIP3 H218601 1.137 4.910 2.133 -0.1190 -1.7351 -2.4460 36180TIP3 OH218602 6.017 1.324 3.679 -0.4908 0.0052 -0.2497 36180TIP3 H118603 5.979 1.394 3.731 -1.5863 -0.8706 0.1705 36180TIP3 H218604 6.003 1.351 3.588 1.7165 1.6928 -0.1900 36181TIP3 OH218605 7.560 6.912 1.931 0.6204 -0.1058 0.8783 36181TIP3 H118606 7.497 6.934 1.863 3.1923 -0.0469 -1.7032 36181TIP3 H218607 7.591 6.996 1.964 -0.1112 -0.1342 1.6957 36182TIP3 OH218608 9.073 3.124 19.476 -0.9199 0.4782 0.2821 36182TIP3 H118609 9.118 3.204 19.503 0.1087 -0.6893 2.3412 36182TIP3 H218610 9.141 3.057 19.476 -1.7091 -0.3816 -1.6178 36183TIP3 OH218611 3.597 3.916 21.293 0.6559 -0.1432 -0.2324 36183TIP3 H118612 3.603 3.859 21.217 1.3715 -1.0774 0.5048 36183TIP3 H218613 3.570 3.858 21.365 -1.9947 1.0615 -0.1313 36184TIP3 OH218614 4.389 0.562 20.234 0.2282 -0.4758 -0.0258 36184TIP3 H118615 4.374 0.472 20.205 0.1568 -0.1817 -0.9358 36184TIP3 H218616 4.307 0.608 20.215 0.2776 -0.2077 0.3940 36185TIP3 OH218617 7.449 3.833 0.288 -0.3317 1.0944 -0.1248 36185TIP3 H118618 7.440 3.741 0.265 0.9339 0.4926 1.5951 36185TIP3 H218619 7.376 3.876 0.244 -0.3212 -0.5425 -1.8292 36186TIP3 OH218620 6.894 2.515 19.652 0.4649 0.0920 0.1361 36186TIP3 H118621 6.832 2.448 19.622 1.5462 0.3947 -3.1352 36186TIP3 H218622 6.843 2.596 19.653 0.1997 -0.0733 0.0243 36187TIP3 OH218623 9.083 8.338 21.307 0.1062 -0.0220 0.3136 36187TIP3 H118624 9.036 8.256 21.320 -0.0193 -0.5503 -2.6973 36187TIP3 H218625 9.066 8.362 21.216 2.9932 1.4818 0.0257 36188TIP3 OH218626 5.725 0.580 0.173 0.5183 -0.1521 0.2117 36188TIP3 H118627 5.805 0.532 0.195 0.4898 0.6904 2.4493 36188TIP3 H218628 5.673 0.577 0.253 0.6851 3.8330 0.6656 36189TIP3 OH218629 0.868 8.635 19.658 0.1926 -0.2313 0.0108 36189TIP3 H118630 0.939 8.573 19.638 -0.2479 -0.6644 -0.2332 36189TIP3 H218631 0.896 8.717 19.619 0.1567 -0.6208 -0.8598 36190TIP3 OH218632 8.923 9.248 0.540 -0.2755 -0.6552 -0.3404 36190TIP3 H118633 8.933 9.164 0.494 -1.2206 -0.5532 -0.7659 36190TIP3 H218634 8.879 9.225 0.622 0.8822 -0.7614 0.2713 36191TIP3 OH218635 7.197 5.588 19.743 -0.0199 -0.3053 -0.4098 36191TIP3 H118636 7.237 5.506 19.713 -0.8225 -0.8883 0.1071 36191TIP3 H218637 7.211 5.588 19.838 -0.6356 -0.1807 -0.3188 36192TIP3 OH218638 4.209 2.279 18.944 0.6684 -0.2107 -0.0920 36192TIP3 H118639 4.150 2.222 18.992 0.4148 -0.3108 -0.5156 36192TIP3 H218640 4.280 2.222 18.916 0.3162 -0.3665 -0.6840 36193TIP3 OH218641 7.894 1.143 21.703 0.1649 0.5751 1.3288 36193TIP3 H118642 7.806 1.151 21.666 -0.0828 1.5564 2.0858 36193TIP3 H218643 7.883 1.087 21.780 0.8210 -2.1759 -0.4236 36194TIP3 OH218644 9.331 7.601 20.767 -0.2685 -0.1962 -0.2144 36194TIP3 H118645 9.299 7.655 20.839 0.4828 -0.0369 0.0089 36194TIP3 H218646 9.418 7.637 20.747 -0.4557 -0.2598 -1.1681 36195TIP3 OH218647 0.330 3.833 3.631 0.0829 -0.2899 0.1290 36195TIP3 H118648 0.266 3.869 3.693 1.4019 0.2439 1.2050 36195TIP3 H218649 0.349 3.745 3.665 0.9592 0.0803 0.5943 36196TIP3 OH218650 7.650 3.535 19.836 -0.0892 0.1582 0.2525 36196TIP3 H118651 7.736 3.571 19.817 0.5014 -1.7326 -0.9427 36196TIP3 H218652 7.604 3.605 19.882 1.5410 1.7601 -0.4441 36197TIP3 OH218653 2.740 0.311 20.299 -0.3171 0.1029 0.7528 36197TIP3 H118654 2.690 0.392 20.312 -0.0106 0.1979 1.3951 36197TIP3 H218655 2.692 0.246 20.351 -0.0181 0.0952 1.0188 36198TIP3 OH218656 8.182 3.318 21.299 0.0972 0.6607 -0.6910 36198TIP3 H118657 8.162 3.248 21.362 1.5713 -0.1045 -1.0402 36198TIP3 H218658 8.096 3.346 21.267 -0.5433 -0.8956 -0.4405 36199TIP3 OH218659 5.309 4.370 22.025 0.4213 -0.2870 0.1556 36199TIP3 H118660 5.260 4.289 22.036 -0.3581 0.3761 1.8260 36199TIP3 H218661 5.355 4.359 21.942 -0.3918 -2.0489 -0.0976 36200TIP3 OH218662 4.312 3.778 19.638 -0.2538 -0.0127 -0.4255 36200TIP3 H118663 4.277 3.818 19.559 0.4325 0.1076 -0.6753 36200TIP3 H218664 4.399 3.816 19.648 -0.7130 0.7280 0.9477 36201TIP3 OH218665 1.413 1.995 0.283 -0.1563 0.2069 -0.7825 36201TIP3 H118666 1.505 2.009 0.258 0.4872 -2.7463 -0.3919 36201TIP3 H218667 1.364 2.048 0.221 1.7713 1.0679 -1.6737 36202TIP3 OH218668 7.050 5.159 21.619 0.2283 -0.2008 -0.0615 36202TIP3 H118669 7.137 5.142 21.656 1.3561 0.6902 -2.1335 36202TIP3 H218670 7.029 5.249 21.647 0.2109 -0.2284 0.0127 36203TIP3 OH218671 5.181 1.575 19.099 -0.6024 -0.0870 0.2831 36203TIP3 H118672 5.097 1.529 19.101 -0.1163 -1.0554 -0.6187 36203TIP3 H218673 5.196 1.592 19.006 1.3277 -2.1003 0.1573 36204TIP3 OH218674 4.996 3.993 0.724 0.3794 0.6121 -0.2170 36204TIP3 H118675 4.982 4.027 0.635 -0.6781 2.8433 0.7109 36204TIP3 H218676 5.075 4.037 0.754 1.0445 -0.5524 -0.2082 36205TIP3 OH218677 4.837 5.434 3.522 -0.0780 -0.0019 -0.4018 36205TIP3 H118678 4.909 5.434 3.586 -0.0696 -1.8555 -0.3369 36205TIP3 H218679 4.879 5.405 3.440 -0.7297 -1.1944 -0.3399 36206TIP3 OH218680 6.064 7.309 2.760 -0.2124 -0.2892 0.6043 36206TIP3 H118681 6.055 7.214 2.754 0.8257 -0.3990 0.6192 36206TIP3 H218682 6.014 7.342 2.685 1.3776 -0.9711 -0.8077 36207TIP3 OH218683 5.944 3.372 18.774 -0.2083 0.5160 -0.0758 36207TIP3 H118684 5.959 3.322 18.855 1.1858 -1.5938 -1.5479 36207TIP3 H218685 5.871 3.327 18.732 -0.5599 1.2636 -0.2802 36208TIP3 OH218686 5.422 2.345 18.955 0.2200 0.1756 0.3106 36208TIP3 H118687 5.443 2.253 18.943 -0.6123 -0.2712 2.0323 36208TIP3 H218688 5.505 2.391 18.943 0.5039 -0.6864 -1.3032 36209TIP3 OH218689 5.420 2.681 20.414 -0.2177 -0.3396 -0.1099 36209TIP3 H118690 5.473 2.656 20.338 0.3999 0.4428 0.0497 36209TIP3 H218691 5.330 2.658 20.390 -0.0326 -0.0796 -1.0850 36210TIP3 OH218692 9.653 8.717 0.657 -0.1311 -0.5410 0.5419 36210TIP3 H118693 9.618 8.795 0.614 1.3062 0.0464 0.3452 36210TIP3 H218694 9.578 8.659 0.668 -1.2725 0.9340 0.8534 36211TIP3 OH218695 1.097 0.948 1.019 0.2026 0.5301 -0.2637 36211TIP3 H118696 1.009 0.986 1.028 0.6243 1.3171 0.7224 36211TIP3 H218697 1.154 1.009 1.065 0.9523 -1.1384 1.1375 36212TIP3 OH218698 7.161 1.873 19.646 0.2315 0.3199 -0.2090 36212TIP3 H118699 7.140 1.882 19.553 -0.1550 1.8065 -0.0126 36212TIP3 H218700 7.078 1.851 19.687 0.1281 0.9326 -0.0760 36213TIP3 OH218701 9.507 8.615 19.902 -0.0273 0.6625 0.2223 36213TIP3 H118702 9.459 8.623 19.984 1.8589 1.3997 1.3269 36213TIP3 H218703 9.467 8.679 19.844 -1.2149 0.3249 0.6390 36214TIP3 OH218704 0.852 10.948 1.299 0.3704 -0.0034 0.0222 36214TIP3 H118705 0.881 10.996 1.376 -0.5340 -0.2145 0.4992 36214TIP3 H218706 0.875 11.005 1.225 -1.3619 1.5242 0.6202 36215TIP3 OH218707 9.960 10.616 2.474 0.6933 -0.2393 -0.3984 36215TIP3 H118708 9.970 10.702 2.432 -1.9144 -0.1519 -0.9955 36215TIP3 H218709 9.893 10.629 2.541 0.8871 -1.6245 0.1015 36216TIP3 OH218710 4.856 2.524 2.105 -0.1959 0.9045 0.0340 36216TIP3 H118711 4.886 2.594 2.164 -1.4734 1.0023 0.5886 36216TIP3 H218712 4.831 2.452 2.164 -2.5864 1.4131 -0.2565 36217TIP3 OH218713 6.856 3.110 22.232 -0.0746 0.1682 -0.2089 36217TIP3 H118714 6.895 3.116 22.320 -0.4010 0.4195 -0.0791 36217TIP3 H218715 6.763 3.125 22.247 -0.2407 -0.5561 -0.5017 36218TIP3 OH218716 0.433 2.005 21.754 0.4197 0.1074 0.7072 36218TIP3 H118717 0.401 2.027 21.667 0.6346 -0.9159 0.3550 36218TIP3 H218718 0.398 1.917 21.771 0.2633 0.3501 1.7104 36219TIP3 OH218719 2.956 0.707 0.810 0.2905 -0.4296 -0.4944 36219TIP3 H118720 2.998 0.781 0.766 0.7934 0.6484 1.6961 36219TIP3 H218721 2.864 0.711 0.782 0.4477 0.6179 -0.9008 36220TIP3 OH218722 0.568 0.097 21.475 0.0810 0.4675 -0.4943 36220TIP3 H118723 0.579 0.010 21.514 -1.3862 1.5591 2.6485 36220TIP3 H218724 0.610 0.156 21.537 -1.0577 2.2035 -1.3184 36221TIP3 OH218725 1.534 -0.020 19.584 -0.3190 0.2716 -0.1322 36221TIP3 H118726 1.448 0.005 19.617 0.1773 -0.9301 2.3123 36221TIP3 H218727 1.592 0.050 19.613 0.0098 -0.4428 0.9705 36222TIP3 OH218728 6.722 9.061 21.725 0.0274 0.1938 0.4394 36222TIP3 H118729 6.691 9.075 21.635 -1.2801 2.7804 1.2066 36222TIP3 H218730 6.652 9.097 21.780 1.4555 -0.0089 2.4839 36223TIP3 OH218731 8.059 6.277 21.275 0.0257 -0.1929 0.1843 36223TIP3 H118732 8.052 6.338 21.348 2.1089 -0.1916 0.4481 36223TIP3 H218733 8.066 6.333 21.198 0.8570 -0.1126 0.3133 36224TIP3 OH218734 8.025 9.180 20.625 0.1239 0.0738 0.5418 36224TIP3 H118735 7.930 9.174 20.618 0.1245 0.3849 0.1823 36224TIP3 H218736 8.052 9.097 20.664 -0.3807 0.4125 1.6521 36225TIP3 OH218737 3.494 9.145 2.336 0.4247 -0.0151 0.2749 36225TIP3 H118738 3.457 9.214 2.392 1.6723 0.5516 0.4372 36225TIP3 H218739 3.570 9.186 2.295 0.1063 -0.7367 -1.0891 36226TIP3 OH218740 11.389 5.235 1.241 0.6224 -0.0384 0.4100 36226TIP3 H118741 11.408 5.325 1.265 -1.1479 0.4849 0.0063 36226TIP3 H218742 11.299 5.220 1.273 -0.0618 -0.8117 -1.6940 36227TIP3 OH218743 2.402 3.315 1.716 0.1508 0.2878 -0.1811 36227TIP3 H118744 2.336 3.291 1.781 0.7094 -1.2392 -0.1291 36227TIP3 H218745 2.478 3.341 1.769 0.4875 -0.6077 -0.2224 36228TIP3 OH218746 9.557 4.116 3.251 0.0240 -0.0682 -0.1500 36228TIP3 H118747 9.624 4.170 3.293 0.2020 -0.9120 0.6935 36228TIP3 H218748 9.540 4.159 3.167 1.1611 0.5032 -0.1047 36229TIP3 OH218749 4.867 2.748 18.972 -0.0539 0.5021 0.6811 36229TIP3 H118750 4.875 2.657 19.001 1.8461 0.4424 0.1095 36229TIP3 H218751 4.918 2.752 18.891 1.0655 2.3670 1.4224 36230TIP3 OH218752 7.303 5.087 0.809 -0.0317 -0.5813 -0.2446 36230TIP3 H118753 7.330 5.035 0.885 -0.3278 -1.6578 -0.8419 36230TIP3 H218754 7.214 5.114 0.829 -0.5004 -1.7530 -0.6173 36231TIP3 OH218755 9.080 1.108 1.846 0.2012 -0.0287 0.5708 36231TIP3 H118756 9.159 1.062 1.816 -0.0253 -0.7648 1.0590 36231TIP3 H218757 9.112 1.190 1.883 0.6807 -0.0471 0.1971 36232TIP3 OH218758 1.920 0.877 18.862 -0.2642 -0.5803 0.3304 36232TIP3 H118759 1.871 0.904 18.939 -1.3465 -3.0618 0.5778 36232TIP3 H218760 1.862 0.818 18.815 0.8564 -0.1400 -1.7351 36233TIP3 OH218761 1.425 6.400 21.190 -0.4004 0.1298 0.0407 36233TIP3 H118762 1.405 6.468 21.254 -0.7970 0.2463 -0.1989 36233TIP3 H218763 1.417 6.318 21.238 -0.8245 0.2107 0.1105 36234TIP3 OH218764 8.536 2.774 18.298 0.3632 0.3133 -0.3057 36234TIP3 H118765 8.621 2.765 18.342 0.0816 -0.8707 0.0308 36234TIP3 H218766 8.509 2.684 18.279 -1.3425 0.5845 0.6211 36235TIP3 OH218767 7.968 2.045 3.408 -0.0989 -0.0465 0.4740 36235TIP3 H118768 8.013 2.083 3.484 1.7938 0.4797 -0.8640 36235TIP3 H218769 8.017 1.966 3.387 -1.0517 -0.5872 0.1910 36236TIP3 OH218770 1.897 1.534 19.873 -0.1656 -0.0661 0.0184 36236TIP3 H118771 1.907 1.451 19.920 0.3311 0.3008 0.5623 36236TIP3 H218772 1.906 1.601 19.940 0.3944 0.4576 -0.5696 36237TIP3 OH218773 6.202 4.897 20.657 0.1219 0.2527 0.0099 36237TIP3 H118774 6.178 4.937 20.574 1.6878 -0.4571 -0.8403 36237TIP3 H218775 6.269 4.832 20.634 0.8085 0.2338 1.8592 36238TIP3 OH218776 1.264 7.949 19.821 0.2487 -0.0161 -0.1001 36238TIP3 H118777 1.288 8.039 19.840 -0.2844 0.1043 0.0289 36238TIP3 H218778 1.317 7.897 19.882 -1.3441 0.3600 1.6980 36239TIP3 OH218779 5.055 9.777 22.303 0.1828 -0.4164 -0.6528 36239TIP3 H118780 5.003 9.822 22.370 0.8107 0.4116 -0.7036 36239TIP3 H218781 4.991 9.727 22.252 -0.2801 -1.3709 0.7764 36240TIP3 OH218782 5.116 11.481 19.867 0.4084 -0.2951 0.5864 36240TIP3 H118783 5.142 11.490 19.958 1.1358 -0.0093 0.3563 36240TIP3 H218784 5.101 11.570 19.836 2.8140 -0.1385 -0.3118 36241TIP3 OH218785 3.911 2.990 1.972 0.0594 0.4929 -0.1071 36241TIP3 H118786 3.897 2.984 1.878 2.3257 0.2009 -0.4807 36241TIP3 H218787 3.951 2.906 1.996 0.6143 1.0246 0.8920 36242TIP3 OH218788 1.920 4.262 18.851 0.0187 0.2131 -0.1608 36242TIP3 H118789 1.994 4.224 18.898 -0.1697 -1.0596 -0.8387 36242TIP3 H218790 1.843 4.218 18.888 -0.0977 -1.1710 -1.9136 36243TIP3 OH218791 9.595 11.063 3.325 -0.4939 0.2240 -0.5213 36243TIP3 H118792 9.595 11.095 3.415 2.8179 -0.2775 -0.2427 36243TIP3 H218793 9.656 10.989 3.325 -1.2129 -0.4706 -2.9773 36244TIP3 OH218794 10.026 1.875 3.208 -0.0333 0.2499 -0.7091 36244TIP3 H118795 10.116 1.886 3.236 0.5807 0.8312 -2.7526 36244TIP3 H218796 9.982 1.955 3.237 -0.0344 -0.2218 0.6670 36245TIP3 OH218797 2.581 4.439 20.073 -0.0749 -0.1039 0.7876 36245TIP3 H118798 2.607 4.525 20.105 1.2453 -0.3923 0.5424 36245TIP3 H218799 2.633 4.377 20.124 -0.6011 -0.7384 0.5737 36246TIP3 OH218800 0.906 11.125 21.060 0.6698 -0.0492 0.0209 36246TIP3 H118801 0.923 11.116 21.154 0.3456 -1.5821 -0.0407 36246TIP3 H218802 0.841 11.057 21.041 0.8570 0.1296 -1.3431 36247TIP3 OH218803 2.349 6.964 0.661 -0.1808 0.4972 0.1833 36247TIP3 H118804 2.266 6.915 0.668 -0.1563 0.3703 -0.3729 36247TIP3 H218805 2.354 7.014 0.743 -0.4430 -0.0645 0.5505 36248TIP3 OH218806 11.503 0.392 20.338 0.6675 -0.3782 0.2706 36248TIP3 H118807 11.550 0.332 20.397 3.6875 1.5713 0.0637 36248TIP3 H218808 11.505 0.476 20.384 -2.4567 -0.0732 0.0405 36249TIP3 OH218809 3.465 0.066 22.426 0.1212 -0.3274 0.2371 36249TIP3 H118810 3.519 0.145 22.416 0.2558 -0.4267 0.1699 36249TIP3 H218811 3.388 0.095 22.475 0.0582 -0.1040 0.0090 36250TIP3 OH218812 10.498 9.249 3.449 0.2330 -0.2227 0.1507 36250TIP3 H118813 10.476 9.215 3.362 -0.1501 1.6626 -0.5455 36250TIP3 H218814 10.559 9.185 3.485 0.1839 -1.1935 -1.3870 36251TIP3 OH218815 1.223 0.785 19.163 0.3640 -0.7053 -0.2076 36251TIP3 H118816 1.297 0.746 19.210 1.9460 0.9560 -1.1861 36251TIP3 H218817 1.159 0.806 19.231 1.5294 -0.6017 0.9024 36252TIP3 OH218818 3.667 2.573 2.398 0.0060 -0.0637 0.7560 36252TIP3 H118819 3.575 2.595 2.418 -0.0652 -0.5812 1.0233 36252TIP3 H218820 3.695 2.641 2.337 -1.3123 -1.2562 -1.3196 36253TIP3 OH218821 5.753 6.901 1.922 0.2071 -0.4161 -0.1736 36253TIP3 H118822 5.757 6.874 1.830 -0.3693 -0.1619 -0.2727 36253TIP3 H218823 5.779 6.993 1.922 -1.5535 0.1035 -0.3175 36254TIP3 OH218824 5.367 4.800 21.147 -0.0348 0.2161 -0.3658 36254TIP3 H118825 5.393 4.833 21.233 -2.1427 0.2810 0.2976 36254TIP3 H218826 5.434 4.834 21.088 0.5136 1.6288 0.9797 36255TIP3 OH218827 3.788 5.012 1.101 -0.0882 0.4565 0.2561 36255TIP3 H118828 3.849 5.008 1.028 0.6432 0.7642 0.8451 36255TIP3 H218829 3.730 5.085 1.080 0.0883 0.5119 -0.0356 36256TIP3 OH218830 4.732 5.113 2.682 -0.1862 -0.0787 -0.4683 36256TIP3 H118831 4.688 5.087 2.601 2.1987 -0.8588 -1.5988 36256TIP3 H218832 4.804 5.169 2.654 1.8631 -1.8897 0.8790 36257TIP3 OH218833 2.244 2.622 2.118 0.3553 0.5494 -0.2816 36257TIP3 H118834 2.249 2.711 2.153 1.2329 1.5221 -2.6568 36257TIP3 H218835 2.314 2.618 2.053 0.1439 -1.8048 -0.4588 36258TIP3 OH218836 9.114 7.065 21.519 0.2589 -0.1829 -0.7817 36258TIP3 H118837 9.085 7.057 21.428 -0.9033 1.0538 -0.5578 36258TIP3 H218838 9.068 6.995 21.565 -0.1465 -0.0314 -0.9445 36259TIP3 OH218839 6.517 7.307 19.133 -0.0708 0.2177 0.0243 36259TIP3 H118840 6.557 7.389 19.104 0.1676 1.1343 2.6202 36259TIP3 H218841 6.433 7.333 19.171 0.5491 -0.4960 2.0114 36260TIP3 OH218842 1.789 5.952 19.820 0.0999 0.5329 0.4776 36260TIP3 H118843 1.812 6.043 19.839 1.4219 0.3330 -0.0234 36260TIP3 H218844 1.824 5.937 19.732 -1.8935 0.1123 -0.3079 36261TIP3 OH218845 0.663 7.937 0.974 0.3964 -0.3901 0.2111 36261TIP3 H118846 0.642 7.847 0.998 0.0904 -0.4202 -0.1688 36261TIP3 H218847 0.743 7.930 0.921 1.0395 -0.3294 1.1364 36262TIP3 OH218848 6.845 5.406 21.398 0.2529 0.2431 -0.2548 36262TIP3 H118849 6.855 5.447 21.312 -0.9364 0.1984 -0.4366 36262TIP3 H218850 6.866 5.314 21.384 1.6537 0.5219 -0.1310 36263TIP3 OH218851 0.657 2.277 21.615 -0.1791 0.0842 -0.4055 36263TIP3 H118852 0.659 2.208 21.681 -0.2943 1.5518 1.1884 36263TIP3 H218853 0.747 2.310 21.612 -0.2330 0.1982 -0.8044 36264TIP3 OH218854 8.294 0.078 19.142 0.0792 0.0987 0.0792 36264TIP3 H118855 8.206 0.052 19.166 0.3393 0.7200 1.9425 36264TIP3 H218856 8.316 0.024 19.066 -1.6612 -0.4893 -0.0497 36265TIP3 OH218857 9.219 4.957 19.905 0.3450 -0.5459 0.0670 36265TIP3 H118858 9.198 4.884 19.847 0.3767 -1.3758 1.0746 36265TIP3 H218859 9.156 4.950 19.977 0.4479 0.3273 0.2569 36266TIP3 OH218860 9.161 7.917 19.823 0.0846 0.0100 0.4235 36266TIP3 H118861 9.128 7.834 19.788 -0.5601 1.2396 -2.1888 36266TIP3 H218862 9.230 7.892 19.884 -1.4809 -2.4755 1.3461 36267TIP3 OH218863 3.458 7.591 19.844 -0.6484 -0.0189 -0.0545 36267TIP3 H118864 3.536 7.638 19.877 -1.7306 0.0569 2.7088 36267TIP3 H218865 3.492 7.507 19.815 0.6797 0.6340 -0.4893 36268TIP3 OH218866 1.094 0.142 1.629 0.0047 0.5364 0.4521 36268TIP3 H118867 1.099 0.094 1.711 0.0129 0.6226 0.5030 36268TIP3 H218868 1.001 0.144 1.607 -0.0169 0.6624 0.5499 36269TIP3 OH218869 0.283 7.939 21.703 -0.1020 0.2497 0.0705 36269TIP3 H118870 0.235 7.892 21.770 -3.4357 0.6682 -1.8159 36269TIP3 H218871 0.226 8.012 21.679 0.9106 0.1652 -3.1074 36270TIP3 OH218872 6.900 6.349 1.941 0.0081 0.7659 -0.4450 36270TIP3 H118873 6.950 6.306 2.011 -2.1879 -0.7064 0.3417 36270TIP3 H218874 6.938 6.315 1.860 -0.3502 -1.1755 0.1455 36271TIP3 OH218875 2.308 9.553 1.264 0.0773 -0.0398 -0.1329 36271TIP3 H118876 2.237 9.578 1.323 -0.2093 -1.6671 0.2530 36271TIP3 H218877 2.337 9.636 1.225 -1.5149 0.7492 0.2685 36272TIP3 OH218878 8.613 9.482 22.157 0.0210 0.5162 -0.6841 36272TIP3 H118879 8.650 9.532 22.085 -0.2234 0.7209 -0.6707 36272TIP3 H218880 8.532 9.445 22.122 0.8517 -0.9881 -1.1139 36273TIP3 OH218881 5.347 0.682 2.305 -0.0085 0.1092 -0.2652 36273TIP3 H118882 5.332 0.596 2.266 -0.1914 0.5579 -1.2188 36273TIP3 H218883 5.410 0.724 2.246 0.3718 0.4905 0.4045 36274TIP3 OH218884 5.137 1.177 19.982 -0.1014 -0.2459 0.3098 36274TIP3 H118885 5.193 1.215 19.914 0.5533 0.0331 0.9910 36274TIP3 H218886 5.048 1.200 19.954 0.1388 -0.2896 -0.5409 36275TIP3 OH218887 4.983 3.955 20.622 -0.7433 0.0781 -0.3168 36275TIP3 H118888 5.025 3.872 20.647 -0.0986 0.3558 -0.4563 36275TIP3 H218889 4.926 3.932 20.549 0.9686 0.0914 -1.7151 36276TIP3 OH218890 9.267 2.823 21.039 -0.0716 -0.3562 -0.8352 36276TIP3 H118891 9.217 2.831 20.958 1.4391 2.6433 -1.5852 36276TIP3 H218892 9.329 2.752 21.022 -0.7660 -0.7692 -1.7087 36277TIP3 OH218893 7.243 7.461 20.629 0.7459 0.0416 -0.1301 36277TIP3 H118894 7.213 7.393 20.568 0.9299 1.5218 -1.9518 36277TIP3 H218895 7.290 7.412 20.697 -0.8848 -1.8191 -0.2421 36278TIP3 OH218896 6.238 11.463 1.868 -0.1113 0.1149 -0.3304 36278TIP3 H118897 6.209 11.441 1.779 -1.9628 1.0954 -0.0106 36278TIP3 H218898 6.293 11.540 1.857 1.7933 -1.2583 -0.8578 36279TIP3 OH218899 11.491 8.486 22.495 0.6095 0.0034 0.4918 36279TIP3 H118900 11.461 8.495 22.405 -0.8517 -1.5138 0.7879 36279TIP3 H218901 11.412 8.468 22.546 1.4274 0.6108 2.0665 36280TIP3 OH218902 2.712 10.423 3.038 -0.7796 0.3522 -0.1988 36280TIP3 H118903 2.795 10.395 2.998 0.0061 2.5251 -0.2683 36280TIP3 H218904 2.648 10.360 3.008 -0.0401 1.2038 -4.1228 36281TIP3 OH218905 5.475 6.373 3.101 -0.6671 -0.6289 -0.1155 36281TIP3 H118906 5.510 6.290 3.133 -1.8114 -1.3951 -0.7479 36281TIP3 H218907 5.549 6.433 3.102 0.6635 -2.1500 -1.3572 36282TIP3 OH218908 11.013 4.288 18.597 0.4269 -0.0719 -0.2201 36282TIP3 H118909 10.925 4.325 18.607 0.7586 0.5882 0.3766 36282TIP3 H218910 11.064 4.358 18.556 1.5790 0.9866 2.7482 36283TIP3 OH218911 3.901 1.212 22.279 -0.2183 0.1992 -0.0435 36283TIP3 H118912 3.897 1.228 22.184 -1.6445 -1.0969 -0.2496 36283TIP3 H218913 3.889 1.117 22.287 1.0199 0.1213 1.4088 36284TIP3 OH218914 9.863 3.896 19.796 0.0389 -0.4376 -0.1708 36284TIP3 H118915 9.919 3.961 19.838 -1.1184 1.3397 -1.2363 36284TIP3 H218916 9.887 3.813 19.837 0.9932 0.7648 1.8484 36285TIP3 OH218917 4.428 11.403 18.761 -0.2561 0.8287 0.0922 36285TIP3 H118918 4.466 11.426 18.845 -1.6159 -0.0452 1.0014 36285TIP3 H218919 4.434 11.307 18.758 -0.7122 0.8155 -0.5436 36286TIP3 OH218920 2.260 1.611 20.574 -0.3155 -0.0227 0.0230 36286TIP3 H118921 2.185 1.649 20.529 -0.9280 -0.2574 0.8042 36286TIP3 H218922 2.314 1.686 20.600 -0.2405 0.1416 -0.6088 36287TIP3 OH218923 10.978 7.163 1.364 -0.1040 -0.0835 -0.7996 36287TIP3 H118924 10.900 7.120 1.398 0.4063 -1.4955 -1.3353 36287TIP3 H218925 11.014 7.210 1.439 -1.9010 1.3233 -0.7381 36288TIP3 OH218926 4.642 0.630 1.076 -0.6349 1.0583 0.1092 36288TIP3 H118927 4.640 0.663 0.986 -2.2677 2.0242 0.4672 36288TIP3 H218928 4.554 0.597 1.092 0.7601 -3.4302 -0.1052 36289TIP3 OH218929 10.984 3.640 2.070 0.5352 0.7141 0.2427 36289TIP3 H118930 10.927 3.629 1.994 1.3652 -1.6356 -0.1126 36289TIP3 H218931 11.023 3.554 2.084 0.9523 1.2529 2.9337 36290TIP3 OH218932 4.761 9.599 20.961 0.1019 0.2663 -0.1090 36290TIP3 H118933 4.730 9.689 20.966 0.6455 0.5252 -1.0517 36290TIP3 H218934 4.777 9.574 21.052 1.8217 1.8134 0.0792 36291TIP3 OH218935 5.279 11.204 3.482 0.6361 0.1629 -0.7588 36291TIP3 H118936 5.203 11.187 3.426 0.1201 1.9110 -0.6287 36291TIP3 H218937 5.270 11.141 3.554 0.7434 -1.4043 -2.0462 36292TIP3 OH218938 1.163 1.294 22.453 -0.2919 0.3654 0.1772 36292TIP3 H118939 1.191 1.379 22.488 0.3487 1.0020 -1.7257 36292TIP3 H218940 1.078 1.278 22.493 -1.0035 2.5276 -0.3247 36293TIP3 OH218941 5.595 0.792 21.010 0.0005 -0.0825 0.3213 36293TIP3 H118942 5.511 0.782 21.056 -0.5483 2.4050 0.0133 36293TIP3 H218943 5.655 0.735 21.056 -1.1797 0.3124 2.4670 36294TIP3 OH218944 7.632 10.777 1.005 0.3530 -0.0991 0.0153 36294TIP3 H118945 7.545 10.737 0.996 0.6242 -0.6244 -0.3400 36294TIP3 H218946 7.675 10.759 0.921 1.3952 -1.3138 0.7742 36295TIP3 OH218947 10.980 4.130 21.890 0.2510 0.0984 -0.8619 36295TIP3 H118948 10.889 4.151 21.866 0.1022 -1.2717 -1.6084 36295TIP3 H218949 10.993 4.173 21.974 0.0161 3.1698 -2.2540 36296TIP3 OH218950 11.161 2.847 22.393 -0.0814 0.2405 0.3616 36296TIP3 H118951 11.250 2.883 22.395 0.7690 -1.7237 0.7373 36296TIP3 H218952 11.158 2.793 22.314 -2.2757 3.2043 -1.7896 36297TIP3 OH218953 8.347 9.469 21.297 0.3192 0.1848 -0.4240 36297TIP3 H118954 8.399 9.520 21.235 -0.9424 0.3492 -1.3586 36297TIP3 H218955 8.294 9.410 21.243 1.0810 -1.5314 0.5924 36298TIP3 OH218956 0.912 5.580 2.719 -0.1628 0.3548 -0.6117 36298TIP3 H118957 0.898 5.487 2.698 -0.9376 0.7494 -1.9048 36298TIP3 H218958 0.993 5.580 2.769 -0.1962 -1.0389 -0.5005 36299TIP3 OH218959 4.948 3.505 0.277 -1.2980 0.2265 0.3660 36299TIP3 H118960 5.016 3.492 0.211 -2.1035 -0.9472 -0.2664 36299TIP3 H218961 4.869 3.524 0.227 -1.8860 -0.4998 0.9875 36300TIP3 OH218962 4.482 8.651 3.206 0.4182 0.0880 0.1747 36300TIP3 H118963 4.557 8.698 3.168 0.8858 -1.2609 -0.6662 36300TIP3 H218964 4.454 8.706 3.279 0.8643 1.7102 -0.8022 36301TIP3 OH218965 0.175 5.427 0.047 -0.2644 0.1657 0.0810 36301TIP3 H118966 0.158 5.508 -0.000 0.8467 1.2034 1.3832 36301TIP3 H218967 0.260 5.440 0.090 -0.2771 -1.4918 0.7201 36302TIP3 OH218968 10.172 4.824 1.140 0.1047 -0.2723 -0.0800 36302TIP3 H118969 10.257 4.842 1.179 -0.0835 -0.8688 0.6236 36302TIP3 H218970 10.186 4.747 1.086 -0.0690 -0.6034 0.3404 36303TIP3 OH218971 10.599 4.211 1.348 0.7123 -0.6894 -0.3218 36303TIP3 H118972 10.545 4.184 1.274 -0.8194 -1.7340 1.1045 36303TIP3 H218973 10.537 4.251 1.409 2.2004 1.8347 -0.3248 36304TIP3 OH218974 10.688 11.368 19.218 0.2688 0.4173 0.0629 36304TIP3 H118975 10.741 11.289 19.206 0.7592 0.7570 -0.0302 36304TIP3 H218976 10.750 11.434 19.247 -0.4280 0.3515 1.7874 36305TIP3 OH218977 5.582 4.544 22.502 -0.3016 0.7136 -0.2322 36305TIP3 H118978 5.615 4.623 22.459 -1.3045 -0.2133 -2.9074 36305TIP3 H218979 5.658 4.507 22.546 0.5223 2.3659 -0.1890 36306TIP3 OH218980 3.409 0.795 18.646 0.0192 -0.4526 -0.0467 36306TIP3 H118981 3.416 0.839 18.561 -1.0599 -0.4078 -0.1178 36306TIP3 H218982 3.377 0.708 18.625 -2.2119 0.2010 0.4578 36307TIP3 OH218983 6.261 3.635 2.771 0.0077 -0.0171 -0.1410 36307TIP3 H118984 6.203 3.623 2.846 -1.4278 -0.5687 -1.2970 36307TIP3 H218985 6.349 3.619 2.806 -0.7667 -2.0454 1.0643 36308TIP3 OH218986 0.952 4.706 19.678 0.0277 -0.1727 0.2360 36308TIP3 H118987 0.960 4.638 19.746 -0.7968 -1.1098 -0.5670 36308TIP3 H218988 1.033 4.698 19.628 -0.4277 -1.1954 -0.3817 36309TIP3 OH218989 8.674 10.529 18.781 -0.4731 -0.0605 -0.5895 36309TIP3 H118990 8.665 10.590 18.855 -1.7439 0.9524 -1.5319 36309TIP3 H218991 8.719 10.580 18.714 2.0484 -1.4369 -0.0643 36310TIP3 OH218992 0.178 1.796 19.839 0.5880 0.3805 0.2377 36310TIP3 H118993 0.238 1.871 19.846 1.1486 -0.1190 0.8678 36310TIP3 H218994 0.134 1.792 19.924 0.5492 0.0061 0.2016 36311TIP3 OH218995 6.153 0.526 22.554 0.6037 0.7413 0.0777 36311TIP3 H118996 6.159 0.570 22.469 1.5906 1.6628 0.6029 36311TIP3 H218997 6.132 0.435 22.532 -0.1287 1.1701 -1.0973 36312TIP3 OH218998 3.010 2.867 0.209 -0.2306 1.2477 0.2589 36312TIP3 H118999 2.971 2.891 0.126 -0.4857 -1.2101 -0.4010 36312TIP3 H219000 2.951 2.801 0.246 0.9329 0.7907 1.4074 36313TIP3 OH219001 10.507 7.407 2.442 0.1366 0.0702 0.0754 36313TIP3 H119002 10.467 7.492 2.462 1.8067 1.0713 -0.6818 36313TIP3 H219003 10.511 7.404 2.347 -1.6724 -1.7510 -0.0080 36314TIP3 OH219004 9.356 6.784 0.055 0.2838 -0.5014 -0.1541 36314TIP3 H119005 9.322 6.850 -0.005 1.8587 -2.1249 -3.0498 36314TIP3 H219006 9.376 6.832 0.135 -1.6690 1.8383 -0.9458 36315TIP3 OH219007 7.929 2.313 0.387 -0.5415 -0.2127 -0.2059 36315TIP3 H119008 7.879 2.392 0.408 1.4478 0.7664 1.1806 36315TIP3 H219009 7.884 2.243 0.434 -0.7996 0.5813 0.7572 36316TIP3 OH219010 4.314 0.541 21.790 0.5439 0.9488 0.7714 36316TIP3 H119011 4.373 0.466 21.798 -1.6081 -0.8108 1.1334 36316TIP3 H219012 4.328 0.573 21.700 0.2035 -1.1275 -0.0885 36317TIP3 OH219013 3.868 3.744 20.618 -0.1928 0.0105 -0.1451 36317TIP3 H119014 3.886 3.747 20.524 -0.5275 -1.0560 -0.2499 36317TIP3 H219015 3.951 3.718 20.658 -0.5895 -1.6135 -0.3392 36318TIP3 OH219016 11.188 5.664 22.159 -0.2565 0.3797 0.0441 36318TIP3 H119017 11.162 5.664 22.251 -0.8192 0.3838 -0.1144 36318TIP3 H219018 11.281 5.688 22.161 0.1663 -1.1765 0.7263 36319TIP3 OH219019 8.093 2.426 19.684 -0.0985 -0.0385 -0.0407 36319TIP3 H119020 8.103 2.357 19.749 0.7989 -0.7886 -0.9395 36319TIP3 H219021 8.135 2.391 19.605 -2.0269 0.4242 -1.3433 36320TIP3 OH219022 5.542 5.205 21.305 -0.4957 -0.0338 0.2394 36320TIP3 H119023 5.536 5.247 21.391 -1.3380 0.5473 -0.0914 36320TIP3 H219024 5.595 5.264 21.253 0.7069 -0.7835 0.5766 36321TIP3 OH219025 5.657 9.097 20.552 -0.1570 -0.2420 -0.0917 36321TIP3 H119026 5.682 9.106 20.460 -0.2181 0.9508 -0.0021 36321TIP3 H219027 5.731 9.050 20.592 0.0097 -0.4953 -0.6837 36322TIP3 OH219028 3.417 4.816 3.290 0.4517 -0.3213 -0.5626 36322TIP3 H119029 3.444 4.742 3.236 2.2553 0.3188 -0.6348 36322TIP3 H219030 3.468 4.806 3.371 -1.2147 -0.5348 0.5168 36323TIP3 OH219031 8.507 0.571 3.629 0.9219 -0.0313 -0.1879 36323TIP3 H119032 8.536 0.579 3.720 0.6633 -0.3606 -0.0743 36323TIP3 H219033 8.540 0.486 3.600 0.8641 0.0001 -0.3486 36324TIP3 OH219034 6.919 2.815 1.732 -0.2825 -0.0799 -0.2838 36324TIP3 H119035 6.905 2.895 1.783 0.8381 -0.3347 0.4790 36324TIP3 H219036 7.011 2.792 1.750 -0.2400 -0.8706 -1.4501 36325TIP3 OH219037 11.589 11.293 21.606 -0.1406 -0.0782 -0.6917 36325TIP3 H119038 11.547 11.220 21.651 1.4099 -1.1991 -0.9673 36325TIP3 H219039 11.526 11.365 21.613 -1.0604 -0.9745 0.9341 36326TIP3 OH219040 10.584 8.463 20.250 0.1215 -0.4382 -0.0093 36326TIP3 H119041 10.671 8.502 20.259 0.1249 0.0297 -1.7452 36326TIP3 H219042 10.600 8.369 20.247 0.8980 -0.2957 -2.8299 36327TIP3 OH219043 6.469 0.879 20.107 -0.1619 0.3295 -0.1751 36327TIP3 H119044 6.412 0.957 20.112 -0.9056 -0.2729 2.5069 36327TIP3 H219045 6.557 0.914 20.094 -0.4629 1.6750 1.1351 36328TIP3 OH219046 6.862 0.033 21.050 0.5326 -0.1799 0.1902 36328TIP3 H119047 6.805 -0.038 21.080 1.5945 -1.1977 -0.0815 36328TIP3 H219048 6.844 0.040 20.956 -1.2427 1.5399 0.5998 36329TIP3 OH219049 9.262 7.746 1.615 -0.0896 -0.7226 0.2365 36329TIP3 H119050 9.274 7.657 1.582 -1.3531 -0.6911 -0.3356 36329TIP3 H219051 9.244 7.735 1.708 0.0954 -1.0427 0.2362 36330TIP3 OH219052 3.002 2.902 20.562 -0.1155 0.4266 0.1190 36330TIP3 H119053 2.927 2.956 20.540 0.2891 1.5024 1.3035 36330TIP3 H219054 2.982 2.817 20.522 -1.6009 0.8982 -0.2151 36331TIP3 OH219055 6.499 4.323 1.720 -0.1145 0.2861 -0.3168 36331TIP3 H119056 6.428 4.376 1.756 -0.7048 -0.0635 -0.9481 36331TIP3 H219057 6.460 4.237 1.705 0.4753 0.0522 -0.5632 36332TIP3 OH219058 5.007 6.616 22.285 -0.1195 -0.9184 -0.2956 36332TIP3 H119059 5.065 6.579 22.219 3.5445 0.4680 1.8517 36332TIP3 H219060 4.976 6.698 22.246 1.5444 -0.3812 -0.5602 36333TIP3 OH219061 7.164 2.098 19.280 -0.2675 -0.1545 0.1936 36333TIP3 H119062 7.207 2.017 19.309 -0.3500 -0.3170 -0.1380 36333TIP3 H219063 7.128 2.077 19.194 0.8382 0.6363 -0.4856 36334TIP3 OH219064 9.446 0.555 2.173 -0.3988 0.5764 -0.1495 36334TIP3 H119065 9.503 0.540 2.248 -2.1163 0.6358 1.2475 36334TIP3 H219066 9.420 0.647 2.180 1.7315 1.4968 -2.5948 36335TIP3 OH219067 0.904 2.946 1.123 -0.3467 0.0620 -0.0090 36335TIP3 H119068 0.971 2.903 1.176 0.0756 0.8298 0.0989 36335TIP3 H219069 0.949 2.972 1.043 -1.1353 -1.6752 -1.0694 36336TIP3 OH219070 1.746 8.665 19.945 -0.4887 -0.1836 -0.0968 36336TIP3 H119071 1.679 8.602 19.971 0.2717 -1.6155 -1.4375 36336TIP3 H219072 1.775 8.704 20.027 -1.7193 -0.8072 0.6693 36337TIP3 OH219073 9.040 3.875 0.272 -0.0932 0.1098 -0.0208 36337TIP3 H119074 8.999 3.854 0.187 -0.4840 2.3890 -0.4557 36337TIP3 H219075 9.111 3.934 0.250 0.0637 0.4030 1.2253 36338TIP3 OH219076 2.156 4.603 2.000 0.0561 0.4241 -0.2441 36338TIP3 H119077 2.064 4.599 2.027 0.1342 -2.5066 -0.0789 36338TIP3 H219078 2.154 4.597 1.905 0.0638 0.4767 -0.2475 36339TIP3 OH219079 3.350 1.277 20.703 -0.2080 0.4109 -0.2545 36339TIP3 H119080 3.281 1.282 20.637 0.2554 -0.0183 -0.7743 36339TIP3 H219081 3.431 1.279 20.653 0.1502 -1.5591 0.1736 36340TIP3 OH219082 4.311 3.924 3.509 -0.0981 0.1008 0.2845 36340TIP3 H119083 4.333 4.013 3.482 -0.7734 0.9237 2.2501 36340TIP3 H219084 4.230 3.904 3.462 -0.8955 1.2295 1.1137 36341TIP3 OH219085 4.848 5.570 0.151 0.2430 -0.5705 0.0909 36341TIP3 H119086 4.909 5.631 0.192 -0.5732 -1.1512 2.2845 36341TIP3 H219087 4.887 5.551 0.066 3.2856 -1.1277 1.5008 36342TIP3 OH219088 3.975 7.123 21.566 0.8195 -0.0432 -0.3353 36342TIP3 H119089 4.027 7.103 21.644 0.5800 -1.4294 -0.4911 36342TIP3 H219090 3.922 7.044 21.552 0.0812 0.5926 -1.2912 36343TIP3 OH219091 6.845 3.922 20.970 -0.2164 0.3828 0.1173 36343TIP3 H119092 6.788 3.965 20.906 -1.4105 -0.3988 0.6259 36343TIP3 H219093 6.912 3.988 20.990 -0.5336 1.0758 -1.0071 36344TIP3 OH219094 0.562 7.626 20.019 -0.2777 -0.3546 -0.4116 36344TIP3 H119095 0.600 7.640 20.106 -1.9488 -1.3903 0.5452 36344TIP3 H219096 0.483 7.680 20.019 -1.2465 -1.7091 -0.5603 36345TIP3 OH219097 7.345 2.947 0.956 -0.3944 -0.9482 0.4835 36345TIP3 H119098 7.374 2.868 0.910 -1.4893 -0.8130 -0.4822 36345TIP3 H219099 7.285 2.990 0.895 0.9025 1.1489 0.5936 36346TIP3 OH219100 6.374 11.347 20.845 0.6181 -0.0408 -1.0648 36346TIP3 H119101 6.404 11.343 20.754 0.8743 -2.9657 -0.9351 36346TIP3 H219102 6.447 11.311 20.896 -0.4487 -0.7726 -0.0003 36347TIP3 OH219103 10.210 9.170 22.137 -0.2973 -0.0047 -0.2252 36347TIP3 H119104 10.241 9.161 22.227 -1.8175 -1.1459 0.2444 36347TIP3 H219105 10.289 9.183 22.084 0.5436 1.8861 1.3838 36348TIP3 OH219106 8.764 10.934 21.908 -1.1165 0.5889 -0.4219 36348TIP3 H119107 8.712 10.907 21.832 -1.7147 0.3675 0.0559 36348TIP3 H219108 8.789 11.025 21.889 1.8407 -0.5331 -2.5593 36349TIP3 OH219109 2.178 8.870 18.777 0.0719 -0.1664 -0.2832 36349TIP3 H119110 2.209 8.799 18.721 0.1945 -1.1207 0.9508 36349TIP3 H219111 2.257 8.921 18.796 0.5098 -1.2324 0.9313 36350TIP3 OH219112 4.397 10.010 20.682 0.1853 -0.1037 0.4047 36350TIP3 H119113 4.350 10.068 20.622 1.2795 -1.2667 -1.7060 36350TIP3 H219114 4.341 9.933 20.689 0.4954 -0.3600 0.0971 36351TIP3 OH219115 9.841 5.398 21.655 0.0834 -0.2268 -0.3923 36351TIP3 H119116 9.762 5.402 21.601 -0.2143 0.6434 0.0980 36351TIP3 H219117 9.827 5.321 21.711 -0.0649 -0.5243 -0.8262 36352TIP3 OH219118 6.033 1.307 19.437 -0.5739 0.1399 0.1286 36352TIP3 H119119 5.967 1.239 19.421 0.4851 -0.9824 0.4063 36352TIP3 H219120 6.076 1.280 19.518 2.3183 -0.9032 -1.5970 36353TIP3 OH219121 11.253 1.567 21.242 0.4700 -0.2672 0.1320 36353TIP3 H119122 11.244 1.474 21.221 -0.1888 -0.3552 0.7657 36353TIP3 H219123 11.230 1.573 21.335 -0.3721 0.6464 -0.1171 36354TIP3 OH219124 4.764 3.274 20.001 -0.3851 -0.1456 0.0499 36354TIP3 H119125 4.775 3.180 20.012 2.4688 0.1528 0.5234 36354TIP3 H219126 4.754 3.308 20.090 -1.4616 0.0369 -0.1218 36355TIP3 OH219127 5.267 7.309 1.374 -0.5344 0.3649 0.5289 36355TIP3 H119128 5.246 7.279 1.463 1.3046 -2.1225 0.2546 36355TIP3 H219129 5.227 7.243 1.317 -0.2238 0.9699 -0.4053 36356TIP3 OH219130 2.406 4.798 19.872 0.7529 -0.2051 0.0462 36356TIP3 H119131 2.435 4.793 19.781 0.1495 -0.8490 -0.1096 36356TIP3 H219132 2.313 4.780 19.870 1.0195 -1.9298 0.9668 36357TIP3 OH219133 2.159 6.712 3.903 -0.7266 -0.2228 -0.3026 36357TIP3 H119134 2.122 6.787 3.856 -1.5672 -0.7610 -0.5255 36357TIP3 H219135 2.217 6.751 3.969 0.8141 0.5331 -2.0168 36358TIP3 OH219136 11.242 1.530 0.468 0.1379 0.3139 0.0449 36358TIP3 H119137 11.315 1.554 0.411 0.6334 -0.9151 0.1330 36358TIP3 H219138 11.172 1.590 0.443 1.6705 2.7511 1.1668 36359TIP3 OH219139 10.510 3.354 19.369 0.1977 0.0578 -0.1314 36359TIP3 H119140 10.539 3.374 19.280 -1.1001 1.5469 -0.2824 36359TIP3 H219141 10.572 3.400 19.426 -0.2288 0.9477 -0.3619 36360TIP3 OH219142 0.723 5.872 22.029 0.0296 -0.0875 -0.4504 36360TIP3 H119143 0.637 5.914 22.025 0.5732 1.0503 -0.5287 36360TIP3 H219144 0.723 5.826 22.113 -0.1547 1.0539 0.1987 36361TIP3 OH219145 2.876 8.026 3.010 -0.7962 0.2248 0.3459 36361TIP3 H119146 2.787 8.022 2.973 -1.0971 -0.2730 1.1095 36361TIP3 H219147 2.902 8.117 2.998 -1.1685 0.2425 -0.4352 36362TIP3 OH219148 0.415 4.217 21.687 -0.3871 0.1576 0.1031 36362TIP3 H119149 0.472 4.213 21.763 0.3292 -0.9716 -0.4726 36362TIP3 H219150 0.346 4.153 21.705 -0.6177 0.4072 0.1159 36363TIP3 OH219151 4.444 6.040 3.074 0.2513 -0.1411 0.5350 36363TIP3 H119152 4.447 5.995 2.990 0.3356 0.3165 0.2919 36363TIP3 H219153 4.390 5.983 3.130 -1.0257 0.2731 -0.2483 36364TIP3 OH219154 1.253 6.788 20.456 0.3231 0.0349 0.1697 36364TIP3 H119155 1.193 6.847 20.412 -0.1965 1.1657 2.2609 36364TIP3 H219156 1.265 6.715 20.395 -0.4190 1.4341 -1.7317 36365TIP3 OH219157 6.365 6.143 20.960 0.4525 -0.1743 0.0954 36365TIP3 H119158 6.272 6.167 20.963 0.4994 0.0329 -0.0840 36365TIP3 H219159 6.410 6.221 20.992 0.5693 -0.2419 0.0935 36366TIP3 OH219160 0.672 1.206 18.667 -0.0522 -0.3606 0.2582 36366TIP3 H119161 0.757 1.242 18.642 0.3908 -1.2835 0.3916 36366TIP3 H219162 0.693 1.133 18.725 -0.9623 -0.2395 0.7581 36367TIP3 OH219163 7.583 3.872 3.292 0.0866 0.0471 -0.0893 36367TIP3 H119164 7.541 3.937 3.236 -1.1471 -0.9197 -0.3038 36367TIP3 H219165 7.531 3.793 3.282 1.4043 -0.9202 0.3794 36368TIP3 OH219166 6.174 9.397 20.274 -0.2811 -0.0777 0.4788 36368TIP3 H119167 6.193 9.348 20.194 -1.5772 0.4007 -0.1331 36368TIP3 H219168 6.090 9.362 20.304 0.2100 -0.2833 1.6669 36369TIP3 OH219169 8.426 3.239 2.708 0.3570 -0.0186 -0.0172 36369TIP3 H119170 8.400 3.187 2.631 0.6245 0.2604 -0.2982 36369TIP3 H219171 8.521 3.230 2.712 0.2153 -1.3277 1.2217 36370TIP3 OH219172 11.525 1.436 2.418 0.4512 -0.0905 0.3287 36370TIP3 H119173 11.492 1.354 2.381 -0.8403 0.2035 0.7783 36370TIP3 H219174 11.542 1.491 2.342 1.8046 -0.9342 -0.0037 36371TIP3 OH219175 0.175 9.061 18.934 0.2028 -0.3355 0.0395 36371TIP3 H119176 0.131 8.978 18.917 1.0794 -0.4833 -1.7700 36371TIP3 H219177 0.106 9.119 18.966 -1.5399 -0.3679 -3.2360 36372TIP3 OH219178 6.843 5.280 0.727 -0.0106 0.7242 0.2797 36372TIP3 H119179 6.754 5.269 0.763 -0.2837 -0.4102 -0.6719 36372TIP3 H219180 6.895 5.214 0.772 -0.5185 -1.2403 -1.8112 36373TIP3 OH219181 5.486 0.065 1.475 -0.2771 -0.1551 -0.4990 36373TIP3 H119182 5.570 0.111 1.481 -1.3061 1.6920 0.4604 36373TIP3 H219183 5.458 0.080 1.384 0.7957 -1.5486 -1.1029 36374TIP3 OH219184 10.323 8.332 21.171 0.0925 -0.0799 0.4140 36374TIP3 H119185 10.286 8.417 21.146 0.5848 0.2235 0.7100 36374TIP3 H219186 10.331 8.284 21.088 -2.1313 -0.6468 0.4578 36375TIP3 OH219187 7.820 7.715 3.630 -0.1947 0.0607 -0.1289 36375TIP3 H119188 7.852 7.669 3.552 1.6709 1.0570 -0.0018 36375TIP3 H219189 7.768 7.649 3.676 0.3075 -1.1465 -1.2081 36376TIP3 OH219190 2.308 11.347 19.456 -0.2625 -0.3682 0.0847 36376TIP3 H119191 2.396 11.381 19.442 0.1159 -1.1335 0.5706 36376TIP3 H219192 2.255 11.389 19.389 0.4313 0.2538 -0.0802 36377TIP3 OH219193 0.388 6.150 19.045 0.8017 0.1744 0.2827 36377TIP3 H119194 0.435 6.171 18.963 0.8062 1.7902 0.6553 36377TIP3 H219195 0.296 6.168 19.025 0.5759 -1.0249 0.1667 36378TIP3 OH219196 9.473 1.011 21.871 -0.4411 0.2202 0.3762 36378TIP3 H119197 9.469 0.959 21.952 1.6489 -2.0801 -0.8623 36378TIP3 H219198 9.419 0.963 21.809 1.0245 -0.1907 -0.6280 36379TIP3 OH219199 6.244 0.126 20.492 -0.8189 -0.0558 0.0316 36379TIP3 H119200 6.226 0.080 20.574 -1.7014 0.5977 0.2258 36379TIP3 H219201 6.339 0.135 20.489 -0.1754 -4.6865 -1.5426 36380TIP3 OH219202 8.487 0.892 19.324 -0.0483 0.4136 -0.0934 36380TIP3 H119203 8.488 0.970 19.268 0.2775 0.3547 -0.1736 36380TIP3 H219204 8.472 0.925 19.412 1.8010 0.7434 0.1315 36381TIP3 OH219205 9.827 5.834 20.027 -0.5902 0.3242 0.0884 36381TIP3 H119206 9.860 5.858 19.941 0.8401 0.9225 0.7662 36381TIP3 H219207 9.869 5.896 20.087 0.5192 -1.6977 1.5202 36382TIP3 OH219208 4.941 5.581 19.720 -0.1709 0.0363 0.0905 36382TIP3 H119209 4.923 5.669 19.685 -1.0509 0.1190 0.7178 36382TIP3 H219210 4.855 5.539 19.723 0.3377 -1.0973 -0.8355 36383TIP3 OH219211 8.692 3.734 20.146 0.3931 -0.9437 -0.1603 36383TIP3 H119212 8.694 3.638 20.155 -3.3130 -1.2347 -0.7278 36383TIP3 H219213 8.698 3.749 20.051 -2.4624 -1.0058 -0.4560 36384TIP3 OH219214 10.400 9.623 21.794 -0.5322 -0.2726 -0.0975 36384TIP3 H119215 10.310 9.639 21.763 -0.3604 0.8368 -0.0432 36384TIP3 H219216 10.416 9.692 21.858 0.9232 0.5024 -1.2460 36385TIP3 OH219217 8.520 5.971 19.764 0.0704 -0.0710 -0.0238 36385TIP3 H119218 8.490 6.049 19.717 -0.9447 0.5040 1.4957 36385TIP3 H219219 8.503 5.990 19.856 0.7095 -1.7060 0.4760 36386TIP3 OH219220 10.777 11.323 20.184 -0.6317 -0.3497 0.4345 36386TIP3 H119221 10.734 11.277 20.256 0.0449 0.2760 1.2672 36386TIP3 H219222 10.717 11.315 20.110 -0.8643 -1.9002 0.7727 36387TIP3 OH219223 8.078 1.873 2.363 0.0356 -0.6878 -0.0261 36387TIP3 H119224 8.065 1.818 2.285 1.2333 1.3116 -1.7340 36387TIP3 H219225 8.171 1.896 2.361 -0.2488 0.6614 1.1138 36388TIP3 OH219226 4.726 0.097 21.406 0.1356 0.7174 0.4349 36388TIP3 H119227 4.635 0.087 21.380 -0.0323 -0.9502 1.5002 36388TIP3 H219228 4.756 0.176 21.360 -1.6968 1.0495 -0.2721 36389TIP3 OH219229 8.917 11.359 20.513 -0.1280 1.3428 -0.0413 36389TIP3 H119230 8.916 11.426 20.581 -2.9879 1.3418 0.0510 36389TIP3 H219231 9.010 11.341 20.497 0.6794 1.7178 3.4449 36390TIP3 OH219232 7.232 8.978 4.010 -0.4047 0.5350 0.1026 36390TIP3 H119233 7.310 9.015 4.052 -0.2475 -0.5084 0.7639 36390TIP3 H219234 7.208 9.042 3.944 1.4082 0.5878 -0.5667 36391TIP3 OH219235 2.932 3.962 0.609 0.5102 -0.3782 0.5439 36391TIP3 H119236 3.006 3.909 0.636 0.0990 -1.7126 -0.8260 36391TIP3 H219237 2.920 3.941 0.516 1.2270 3.1972 -0.5046 36392TIP3 OH219238 4.333 7.121 19.646 -0.0813 0.4345 0.2053 36392TIP3 H119239 4.402 7.183 19.668 -0.4449 1.8883 -2.3938 36392TIP3 H219240 4.252 7.172 19.652 -0.5150 -0.1149 -0.7498 36393TIP3 OH219241 4.190 7.182 20.466 -0.0319 0.6103 0.5692 36393TIP3 H119242 4.132 7.110 20.443 -0.7176 1.5181 -0.5869 36393TIP3 H219243 4.272 7.139 20.492 -0.5291 -0.5923 0.1913 36394TIP3 OH219244 6.548 10.459 19.069 0.0128 0.0450 0.0797 36394TIP3 H119245 6.529 10.501 18.986 -0.9628 2.1199 1.2664 36394TIP3 H219246 6.553 10.531 19.132 0.1768 -1.4795 1.9083 36395TIP3 OH219247 0.660 7.700 2.736 -0.4089 -0.2068 0.5925 36395TIP3 H119248 0.725 7.705 2.666 -0.7161 2.4454 0.4060 36395TIP3 H219249 0.666 7.610 2.768 2.2775 -0.4639 -0.4016 36396TIP3 OH219250 5.826 3.301 19.792 -0.2247 0.1982 -0.4983 36396TIP3 H119251 5.776 3.285 19.712 -2.6472 0.9332 0.7466 36396TIP3 H219252 5.771 3.265 19.862 -0.2483 3.2216 1.2216 36397TIP3 OH219253 2.380 0.488 21.325 0.0902 -0.0264 -0.3725 36397TIP3 H119254 2.321 0.549 21.369 0.9306 0.2962 0.3276 36397TIP3 H219255 2.345 0.402 21.347 0.1879 0.1446 0.5010 36398TIP3 OH219256 8.329 2.624 19.417 -0.3903 0.5287 -0.1738 36398TIP3 H119257 8.312 2.578 19.499 -2.2502 0.4959 -0.5315 36398TIP3 H219258 8.282 2.572 19.351 1.2456 0.4271 -1.3231 36399TIP3 OH219259 3.442 10.834 19.388 0.3472 0.4811 -0.5169 36399TIP3 H119260 3.474 10.834 19.298 -1.2380 -3.7253 -1.3157 36399TIP3 H219261 3.358 10.789 19.384 0.5970 -0.6709 3.1632 36400TIP3 OH219262 6.974 7.719 20.258 -0.5386 0.2258 -0.2097 36400TIP3 H119263 7.064 7.687 20.265 0.0662 1.7598 -0.5889 36400TIP3 H219264 6.965 7.746 20.167 -2.3451 -2.5005 -0.9399 36401TIP3 OH219265 8.578 3.218 20.213 -0.4797 0.1285 -0.3004 36401TIP3 H119266 8.571 3.309 20.240 1.0847 0.8136 -1.9927 36401TIP3 H219267 8.488 3.186 20.212 -1.1628 1.9460 -0.6540 36402TIP3 OH219268 6.024 4.668 19.220 -0.0027 0.1654 -0.3963 36402TIP3 H119269 6.061 4.756 19.212 -2.2223 1.1092 -0.9368 36402TIP3 H219270 5.997 4.645 19.132 1.8814 -1.7533 -0.5458 36403TIP3 OH219271 4.299 6.132 20.468 0.1546 0.0907 -0.4715 36403TIP3 H119272 4.368 6.069 20.445 0.9002 1.4170 -2.0341 36403TIP3 H219273 4.256 6.093 20.544 -1.1658 -3.6700 -2.8567 36404TIP3 OH219274 1.640 6.473 18.954 -0.0583 -0.1594 0.4578 36404TIP3 H119275 1.641 6.569 18.954 0.8256 -0.1421 2.1555 36404TIP3 H219276 1.659 6.449 18.863 -0.4905 1.2614 -0.0308 36405TIP3 OH219277 2.683 1.216 1.649 0.6913 0.0052 0.8587 36405TIP3 H119278 2.656 1.141 1.702 -0.3398 -1.8582 -2.0372 36405TIP3 H219279 2.607 1.274 1.651 1.0647 0.4828 2.2126 36406TIP3 OH219280 8.284 2.081 22.050 -0.2885 0.4206 -0.0764 36406TIP3 H119281 8.378 2.099 22.052 -0.3217 0.6119 -0.1680 36406TIP3 H219282 8.277 1.986 22.061 -0.0942 0.4301 0.1219 36407TIP3 OH219283 8.403 9.798 2.720 0.0994 -0.0915 -0.4021 36407TIP3 H119284 8.325 9.746 2.739 1.4524 -1.6363 1.2820 36407TIP3 H219285 8.446 9.752 2.648 -0.8734 1.1839 -1.8484 36408TIP3 OH219286 0.327 1.465 0.114 0.1517 -0.0559 0.1676 36408TIP3 H119287 0.329 1.459 0.019 1.9066 2.5908 -0.0794 36408TIP3 H219288 0.408 1.422 0.142 0.6641 0.9634 0.2778 36409TIP3 OH219289 7.124 7.139 20.807 -0.1222 0.6836 0.6068 36409TIP3 H119290 7.149 7.117 20.717 -0.0424 -1.3718 1.0785 36409TIP3 H219291 7.035 7.105 20.816 -0.4648 1.6567 1.0677 36410TIP3 OH219292 11.453 5.452 3.219 0.8099 -0.7551 -0.3372 36410TIP3 H119293 11.378 5.493 3.260 0.5538 -0.6992 -0.8485 36410TIP3 H219294 11.437 5.358 3.225 1.2746 -0.7831 0.6081 36411TIP3 OH219295 0.934 8.099 0.786 0.3123 -0.3625 0.3729 36411TIP3 H119296 0.895 8.185 0.768 0.2344 -0.5386 -0.3553 36411TIP3 H219297 0.942 8.058 0.700 2.1360 -0.3311 0.4866 36412TIP3 OH219298 8.688 3.414 3.975 -0.7448 0.3935 -0.0065 36412TIP3 H119299 8.696 3.323 4.004 -0.6378 0.0837 -0.9472 36412TIP3 H219300 8.770 3.431 3.928 -0.4882 1.1887 0.7007 36413TIP3 OH219301 9.185 5.405 21.471 -0.2210 0.1541 -0.4204 36413TIP3 H119302 9.246 5.470 21.506 -0.2293 0.2269 -0.5419 36413TIP3 H219303 9.112 5.406 21.532 1.3456 -2.3383 1.6692 36414TIP3 OH219304 10.699 5.998 0.227 0.2554 -0.2315 -0.6793 36414TIP3 H119305 10.651 5.939 0.285 -0.6248 1.3812 0.2962 36414TIP3 H219306 10.740 5.940 0.162 -1.6140 -1.7987 -0.5411 36415TIP3 OH219307 7.627 5.422 0.540 0.1210 0.3662 0.2292 36415TIP3 H119308 7.639 5.515 0.561 -1.1733 0.6772 -0.2656 36415TIP3 H219309 7.562 5.393 0.604 0.7185 -0.2800 0.5495 36416TIP3 OH219310 11.189 1.607 22.259 0.5256 -0.0609 -0.3950 36416TIP3 H119311 11.133 1.539 22.296 0.9943 -0.9933 -1.3636 36416TIP3 H219312 11.189 1.676 22.325 -0.0783 -0.9300 0.5441 36417TIP3 OH219313 7.045 3.568 2.050 0.2159 -0.4000 -0.5869 36417TIP3 H119314 7.134 3.603 2.061 -0.7957 1.7453 1.7250 36417TIP3 H219315 7.051 3.478 2.083 1.7177 -0.6440 -1.4346 36418TIP3 OH219316 8.824 8.482 19.624 0.6643 -0.6895 0.0583 36418TIP3 H119317 8.809 8.496 19.718 0.2197 0.1937 -0.1359 36418TIP3 H219318 8.744 8.515 19.582 2.1611 2.0614 -0.8706 36419TIP3 OH219319 8.211 2.077 18.781 -0.1363 0.6108 0.0123 36419TIP3 H119320 8.167 2.132 18.716 3.0650 1.2471 -1.8422 36419TIP3 H219321 8.191 1.987 18.754 -0.6116 0.8637 -0.5157 36420TIP3 OH219322 10.899 9.067 20.532 -0.0890 0.3457 -0.7822 36420TIP3 H119323 10.943 9.152 20.528 -0.1505 0.4619 0.5896 36420TIP3 H219324 10.971 9.004 20.538 -0.0710 0.4327 -0.0185 36421TIP3 OH219325 6.780 8.887 0.612 -0.0728 -0.1719 0.1166 36421TIP3 H119326 6.816 8.881 0.700 -1.7835 -1.9573 0.7704 36421TIP3 H219327 6.779 8.797 0.580 -3.4636 -0.2051 0.0101 36422TIP3 OH219328 6.892 0.224 21.690 0.0046 -0.0960 0.7359 36422TIP3 H119329 6.899 0.247 21.598 1.9378 3.0416 1.4843 36422TIP3 H219330 6.803 0.191 21.700 -0.1313 -0.9249 -2.2763 36423TIP3 OH219331 1.714 1.621 1.551 -0.0987 -0.1057 0.3657 36423TIP3 H119332 1.703 1.625 1.456 0.5554 -1.8877 0.1934 36423TIP3 H219333 1.645 1.562 1.580 -0.3411 0.4884 1.0331 36424TIP3 OH219334 6.820 4.573 0.503 -0.2183 -0.1304 0.6495 36424TIP3 H119335 6.728 4.569 0.478 -0.4711 1.5830 1.1763 36424TIP3 H219336 6.867 4.544 0.424 -1.1942 -2.0108 0.7004 36425TIP3 OH219337 11.108 3.749 20.084 -0.1351 -0.2540 -0.6161 36425TIP3 H119338 11.060 3.702 20.153 0.7600 -1.4006 -0.7398 36425TIP3 H219339 11.191 3.701 20.076 1.3052 1.9977 -0.0152 36426TIP3 OH219340 8.969 7.401 0.990 0.4590 0.6869 -0.0203 36426TIP3 H119341 8.878 7.372 0.976 -0.4099 2.0286 2.3444 36426TIP3 H219342 9.022 7.329 0.955 -1.4611 0.0845 -1.9666 36427TIP3 OH219343 3.957 9.947 20.512 0.0490 0.0087 0.3170 36427TIP3 H119344 3.881 10.002 20.531 -0.8470 -0.5472 -1.4680 36427TIP3 H219345 3.946 9.870 20.568 -0.8818 -0.2029 -0.1351 36428TIP3 OH219346 3.966 0.916 19.704 0.2097 -0.0844 0.5712 36428TIP3 H119347 4.019 0.939 19.628 -0.9655 0.2431 -0.1843 36428TIP3 H219348 4.023 0.931 19.779 1.9204 -1.8928 -0.2915 36429TIP3 OH219349 9.164 0.793 21.345 0.1182 -0.3362 0.6007 36429TIP3 H119350 9.246 0.765 21.385 1.4578 -0.0833 -1.7738 36429TIP3 H219351 9.175 0.887 21.332 -0.2422 -0.4154 -0.3506 36430TIP3 OH219352 0.739 2.304 0.248 -0.4701 -0.2569 -0.1901 36430TIP3 H119353 0.726 2.396 0.226 -0.1843 -0.4227 -1.0925 36430TIP3 H219354 0.738 2.259 0.164 -2.1548 -1.2953 0.3489 36431TIP3 OH219355 4.220 1.949 21.403 0.3771 0.4378 -0.5350 36431TIP3 H119356 4.300 1.905 21.431 1.4934 2.3754 -0.5633 36431TIP3 H219357 4.175 1.973 21.484 -0.0376 -0.3221 -0.5208 36432TIP3 OH219358 3.537 3.353 2.791 0.5565 -0.2034 0.2470 36432TIP3 H119359 3.576 3.437 2.767 0.5348 -0.6701 -1.6190 36432TIP3 H219360 3.601 3.287 2.763 -0.1688 -0.8612 0.0790 36433TIP3 OH219361 5.153 4.899 18.642 -0.1542 -0.4220 0.1543 36433TIP3 H119362 5.093 4.902 18.567 1.4177 0.5961 -1.1394 36433TIP3 H219363 5.113 4.837 18.703 -2.0728 -0.4032 -1.0127 36434TIP3 OH219364 0.271 3.936 0.613 -0.0595 0.3837 0.6254 36434TIP3 H119365 0.196 3.978 0.654 -1.0851 0.5254 -1.2467 36434TIP3 H219366 0.301 4.000 0.548 1.5396 0.2153 1.1533 36435TIP3 OH219367 10.807 7.079 21.322 -0.0031 -0.3036 0.2189 36435TIP3 H119368 10.777 7.089 21.232 0.6410 -1.6911 -0.1872 36435TIP3 H219369 10.778 7.158 21.367 -1.4925 -0.1901 -0.8886 36436TIP3 OH219370 7.648 4.564 19.987 -0.1733 0.0769 0.1629 36436TIP3 H119371 7.579 4.532 20.044 -1.5614 0.4457 -1.2191 36436TIP3 H219372 7.729 4.541 20.031 -1.1696 -0.8885 1.5685 36437TIP3 OH219373 9.328 0.464 1.530 0.4637 -0.0012 0.2937 36437TIP3 H119374 9.421 0.486 1.543 -0.1511 3.1898 0.1766 36437TIP3 H219375 9.316 0.468 1.435 0.1024 0.2105 0.3482 36438TIP3 OH219376 7.610 5.403 19.297 -0.0933 0.4682 0.3069 36438TIP3 H119377 7.687 5.457 19.314 0.0702 0.3317 -0.0005 36438TIP3 H219378 7.548 5.427 19.367 0.7637 -0.4842 1.4408 36439TIP3 OH219379 8.593 4.077 20.629 0.0366 -0.3630 0.1662 36439TIP3 H119380 8.508 4.039 20.652 -0.1186 0.8253 1.7615 36439TIP3 H219381 8.647 4.065 20.707 1.0559 -0.2794 -0.5015 36440TIP3 OH219382 10.308 1.476 22.445 0.1197 0.1812 0.6417 36440TIP3 H119383 10.310 1.382 22.428 1.3738 0.2752 0.1036 36440TIP3 H219384 10.345 1.515 22.365 -1.2049 1.2004 0.4883 36441TIP3 OH219385 10.020 4.034 21.086 0.1223 -0.3209 -0.1568 36441TIP3 H119386 10.039 4.091 21.012 0.7806 -0.6145 -0.2220 36441TIP3 H219387 9.931 4.058 21.113 1.5408 3.2888 2.0879 36442TIP3 OH219388 7.836 4.738 0.468 0.6301 -0.2934 -0.5489 36442TIP3 H119389 7.907 4.696 0.517 -0.8082 0.5724 2.5816 36442TIP3 H219390 7.771 4.669 0.457 0.8201 -0.4068 -0.9780 36443TIP3 OH219391 0.359 5.708 20.321 0.0189 0.2308 0.1530 36443TIP3 H119392 0.370 5.738 20.411 3.8969 -0.8479 0.1990 36443TIP3 H219393 0.419 5.762 20.269 -0.6052 -0.5408 -1.4585 36444TIP3 OH219394 11.350 7.047 19.942 -0.1109 -0.5645 0.8473 36444TIP3 H119395 11.315 7.114 20.001 -0.2399 -0.9550 1.2215 36444TIP3 H219396 11.341 7.085 19.855 -1.1448 -0.5106 0.9598 36445TIP3 OH219397 2.710 5.687 20.936 -0.3225 0.0009 0.6024 36445TIP3 H119398 2.656 5.621 20.979 1.7158 -2.0034 0.2811 36445TIP3 H219399 2.654 5.721 20.866 -1.0510 -2.3702 -0.0783 36446TIP3 OH219400 11.301 2.304 0.338 -0.2485 -0.4877 -0.0777 36446TIP3 H119401 11.267 2.392 0.320 0.3276 -0.1486 0.4598 36446TIP3 H219402 11.359 2.285 0.264 -1.9215 -1.2765 -1.2708 36447TIP3 OH219403 4.273 3.673 1.067 0.3395 0.0115 0.3997 36447TIP3 H119404 4.336 3.605 1.044 0.1734 1.1421 -4.5108 36447TIP3 H219405 4.195 3.625 1.097 1.5028 -1.6533 0.8934 36448TIP3 OH219406 1.574 0.327 1.341 -0.1235 0.0513 0.8310 36448TIP3 H119407 1.639 0.377 1.292 -0.4935 0.6269 0.9145 36448TIP3 H219408 1.533 0.270 1.276 1.4333 -1.3725 1.0346 36449TIP3 OH219409 3.100 11.442 2.371 -0.6011 -0.5326 -0.2751 36449TIP3 H119410 3.190 11.423 2.395 -0.4791 0.3372 0.0028 36449TIP3 H219411 3.106 11.512 2.307 -1.0364 -1.2292 -1.0985 36450TIP3 OH219412 7.457 5.770 18.812 -0.4483 0.2754 0.1410 36450TIP3 H119413 7.518 5.799 18.880 -0.4189 -0.7306 0.5619 36450TIP3 H219414 7.408 5.698 18.852 -0.9578 0.1664 -0.6508 36451TIP3 OH219415 10.912 11.498 0.295 -0.3661 -0.4359 -0.4647 36451TIP3 H119416 10.984 11.436 0.303 0.1318 0.2312 0.5749 36451TIP3 H219417 10.922 11.555 0.372 -1.1482 0.5506 -1.0756 36452TIP3 OH219418 9.232 4.594 22.339 -0.8356 -0.0032 0.5897 36452TIP3 H119419 9.177 4.606 22.261 0.4906 0.9343 -0.2552 36452TIP3 H219420 9.208 4.507 22.371 -0.7992 -0.8303 -1.4166 36453TIP3 OH219421 10.906 2.466 1.112 -0.3487 -0.5049 -0.4923 36453TIP3 H119422 10.823 2.463 1.160 -0.1310 1.8864 0.1571 36453TIP3 H219423 10.880 2.479 1.021 -0.7954 -5.8346 -1.4453 36454TIP3 OH219424 0.686 4.742 18.165 -0.0405 -0.5841 -0.1825 36454TIP3 H119425 0.720 4.661 18.126 -1.0284 -0.1026 -2.1763 36454TIP3 H219426 0.693 4.728 18.259 1.3489 -2.3148 -0.4840 36455TIP3 OH219427 1.969 1.871 22.165 0.2671 0.6769 -0.0195 36455TIP3 H119428 1.981 1.944 22.226 2.1157 -0.4024 1.0108 36455TIP3 H219429 1.874 1.859 22.161 0.0197 1.7294 1.5156 36456TIP3 OH219430 6.267 2.513 20.034 0.2350 0.6224 -0.2979 36456TIP3 H119431 6.176 2.520 20.064 -0.1695 0.1848 -1.3857 36456TIP3 H219432 6.276 2.421 20.008 1.1527 0.5346 0.2740 36457TIP3 OH219433 1.222 7.085 3.334 0.0350 -0.0483 0.2522 36457TIP3 H119434 1.163 7.033 3.387 0.6937 0.2772 1.3392 36457TIP3 H219435 1.306 7.083 3.381 0.3927 0.9977 -0.2881 36458TIP3 OH219436 10.677 3.184 18.748 -0.0558 -0.8496 0.7475 36458TIP3 H119437 10.706 3.266 18.787 0.6770 -0.7699 0.0652 36458TIP3 H219438 10.608 3.152 18.806 0.2166 -0.1604 1.4580 36459TIP3 OH219439 1.478 5.324 19.782 -0.0850 -0.0367 0.5583 36459TIP3 H119440 1.457 5.248 19.836 -1.0799 -1.6752 -1.8973 36459TIP3 H219441 1.542 5.291 19.719 0.7159 1.6554 0.4355 36460TIP3 OH219442 9.315 5.741 3.034 0.2399 0.1058 -0.3645 36460TIP3 H119443 9.389 5.708 2.984 -0.2158 0.3562 -1.2117 36460TIP3 H219444 9.345 5.826 3.068 1.3452 -1.0180 1.6664 36461TIP3 OH219445 4.908 6.969 20.851 0.0724 0.5696 0.6374 36461TIP3 H119446 4.848 6.982 20.925 0.0230 -0.1193 0.7219 36461TIP3 H219447 4.995 6.979 20.890 0.0956 -1.0722 1.0766 36462TIP3 OH219448 4.942 3.743 0.591 -0.4898 -0.0430 -0.8776 36462TIP3 H119449 4.970 3.833 0.603 -0.6227 0.0201 -1.0393 36462TIP3 H219450 4.851 3.750 0.562 -0.6291 -0.2395 -0.4980 36463TIP3 OH219451 7.201 5.543 21.540 0.4148 0.4424 0.5951 36463TIP3 H119452 7.226 5.634 21.553 1.2656 0.4351 -0.7110 36463TIP3 H219453 7.251 5.516 21.462 -0.6581 -0.8058 0.3095 36464TIP3 OH219454 0.900 0.651 21.877 -0.2642 -0.3389 0.2474 36464TIP3 H119455 0.892 0.556 21.887 0.7699 -0.4797 -0.1524 36464TIP3 H219456 0.812 0.684 21.894 -0.6189 -1.3616 0.4764 36465TIP3 OH219457 4.201 9.409 3.824 -0.0185 0.4235 0.2083 36465TIP3 H119458 4.206 9.499 3.792 0.3186 0.5403 0.5718 36465TIP3 H219459 4.270 9.363 3.776 -0.1024 0.3894 0.1203 36466TIP3 OH219460 4.163 1.287 20.682 0.0705 -0.1588 0.0754 36466TIP3 H119461 4.237 1.226 20.685 0.1262 -0.3249 -2.2878 36466TIP3 H219462 4.094 1.243 20.732 0.4715 -1.6735 -0.6503 36467TIP3 OH219463 9.590 1.199 19.471 -0.3608 -0.2826 0.0916 36467TIP3 H119464 9.658 1.191 19.538 0.1188 -0.1839 -0.3797 36467TIP3 H219465 9.597 1.290 19.441 -0.4688 -0.3720 -0.2030 36468TIP3 OH219466 1.688 4.152 18.993 -0.6470 -0.3159 0.3530 36468TIP3 H119467 1.604 4.199 18.997 -1.2886 -1.5185 1.6450 36468TIP3 H219468 1.698 4.113 19.079 0.1711 -2.0136 -0.4626 36469TIP3 OH219469 8.780 0.790 20.291 0.0034 -0.2725 -0.1505 36469TIP3 H119470 8.853 0.830 20.243 -0.4822 -0.3906 -1.0036 36469TIP3 H219471 8.755 0.715 20.237 -0.4522 -0.5031 0.3724 36470TIP3 OH219472 5.719 2.010 2.178 -0.2373 0.1215 0.1640 36470TIP3 H119473 5.633 2.022 2.220 -0.1428 -2.6857 1.4024 36470TIP3 H219474 5.781 2.010 2.251 0.5840 0.2239 -0.5266 36471TIP3 OH219475 3.230 11.325 21.304 0.0208 0.4652 0.5948 36471TIP3 H119476 3.218 11.413 21.269 -3.6890 -0.6843 -1.5566 36471TIP3 H219477 3.144 11.283 21.295 0.8629 -2.5482 4.1091 36472TIP3 OH219478 3.250 10.777 18.659 0.5520 -0.0833 -0.1357 36472TIP3 H119479 3.263 10.779 18.565 -3.0220 -1.1274 -0.7941 36472TIP3 H219480 3.273 10.687 18.684 0.8453 0.0005 -0.0906 36473TIP3 OH219481 2.889 7.019 21.158 0.2456 -0.0477 0.1795 36473TIP3 H119482 2.836 7.071 21.218 0.6799 2.2717 -1.2934 36473TIP3 H219483 2.874 6.928 21.184 -1.3333 0.7458 2.2828 36474TIP3 OH219484 5.888 5.595 22.452 -0.6309 0.2331 0.0591 36474TIP3 H119485 5.861 5.505 22.471 -1.8895 0.8282 1.2896 36474TIP3 H219486 5.814 5.649 22.481 -0.3777 1.6102 -1.7015 36475TIP3 OH219487 7.874 6.425 1.677 -0.1108 0.2729 -0.0946 36475TIP3 H119488 7.893 6.445 1.586 1.3779 3.2887 0.7173 36475TIP3 H219489 7.810 6.492 1.703 -1.1668 -1.0669 0.8809 36476TIP3 OH219490 10.071 11.123 19.665 -0.8321 -0.1791 0.1120 36476TIP3 H119491 10.117 11.199 19.629 2.6938 -1.3399 1.7278 36476TIP3 H219492 10.067 11.060 19.592 0.3100 -0.0794 -0.0580 36477TIP3 OH219493 11.103 9.842 0.523 -0.0917 -0.1023 0.8614 36477TIP3 H119494 11.099 9.764 0.467 -0.3152 1.1286 -0.9292 36477TIP3 H219495 11.174 9.894 0.486 -0.8418 1.1579 1.1419 36478TIP3 OH219496 5.685 9.440 0.945 -0.1333 0.3169 -0.0968 36478TIP3 H119497 5.639 9.368 0.988 0.7841 -0.0098 0.3415 36478TIP3 H219498 5.665 9.428 0.852 2.0455 -2.0644 -0.3894 36479TIP3 OH219499 1.146 2.599 22.488 0.9972 0.2029 -0.3809 36479TIP3 H119500 1.204 2.547 22.543 -0.1340 0.4654 1.1397 36479TIP3 H219501 1.104 2.536 22.431 -0.0868 -0.5610 1.1899 36480TIP3 OH219502 8.803 4.040 0.203 0.3533 -0.1349 0.3332 36480TIP3 H119503 8.860 3.994 0.263 -0.7666 -0.5301 1.1255 36480TIP3 H219504 8.738 3.975 0.175 -1.1176 0.8464 1.2943 36481TIP3 OH219505 6.954 6.529 20.071 -0.5688 -0.0680 -0.3032 36481TIP3 H119506 6.873 6.575 20.048 -1.1682 -0.3063 1.2194 36481TIP3 H219507 6.972 6.556 20.161 -1.4111 -3.3883 1.0129 36482TIP3 OH219508 0.903 3.645 0.957 0.3278 -0.3941 0.3698 36482TIP3 H119509 0.929 3.648 1.049 0.2419 -0.9118 0.4146 36482TIP3 H219510 0.939 3.562 0.924 -0.1198 -0.4851 0.0887 36483TIP3 OH219511 0.110 8.788 18.483 0.5339 0.3765 0.2463 36483TIP3 H119512 0.205 8.782 18.497 0.3209 0.7649 2.1831 36483TIP3 H219513 0.072 8.747 18.561 -0.8939 1.2674 0.0509 36484TIP3 OH219514 11.252 4.610 20.582 0.4415 0.8008 -0.5834 36484TIP3 H119515 11.169 4.613 20.534 0.0806 0.4761 0.0244 36484TIP3 H219516 11.272 4.517 20.592 1.0277 0.8743 -0.9713 36485TIP3 OH219517 7.749 9.491 21.987 -0.3716 -0.2793 -0.3882 36485TIP3 H119518 7.811 9.562 21.971 -0.5349 -0.1605 -0.4946 36485TIP3 H219519 7.798 9.428 22.041 0.0462 -0.4790 -0.9749 36486TIP3 OH219520 7.780 5.993 21.732 -0.4288 0.0071 0.3424 36486TIP3 H119521 7.733 6.018 21.653 0.4519 1.2279 0.1803 36486TIP3 H219522 7.723 6.022 21.804 -0.2556 0.8420 0.1498 36487TIP3 OH219523 7.019 0.006 19.442 0.3778 -0.3085 0.1692 36487TIP3 H119524 7.000 -0.022 19.531 1.6408 -2.0155 -0.0520 36487TIP3 H219525 7.041 0.099 19.450 -1.0071 -0.0562 1.3788 36488TIP3 OH219526 1.349 3.392 22.312 0.5599 -0.0599 -0.0020 36488TIP3 H119527 1.271 3.344 22.284 -1.0733 1.8636 0.9681 36488TIP3 H219528 1.399 3.406 22.232 -1.5454 1.1014 -1.2068 36489TIP3 OH219529 10.882 2.142 18.895 -0.4940 0.3692 0.1751 36489TIP3 H119530 10.976 2.135 18.878 -0.5066 1.7571 -0.5784 36489TIP3 H219531 10.842 2.140 18.808 -1.2861 -1.3134 0.5217 36490TIP3 OH219532 10.114 10.336 20.837 -0.3922 1.0248 0.1571 36490TIP3 H119533 10.057 10.372 20.769 -0.1857 0.0846 -0.5318 36490TIP3 H219534 10.202 10.345 20.802 -0.3538 -0.4773 -0.2342 36491TIP3 OH219535 8.158 2.040 19.519 -0.3209 -0.1871 0.4019 36491TIP3 H119536 8.190 2.067 19.605 -1.2623 0.1490 0.6638 36491TIP3 H219537 8.067 2.014 19.535 0.1111 -2.1925 -0.1028 36492TIP3 OH219538 10.070 1.288 2.827 -0.1402 -1.0750 0.5407 36492TIP3 H119539 10.015 1.367 2.827 1.4228 0.0868 -1.1316 36492TIP3 H219540 10.157 1.320 2.850 0.6811 -2.1733 -0.9445 36493TIP3 OH219541 9.418 2.020 19.700 -0.6804 0.2734 0.1649 36493TIP3 H119542 9.396 2.105 19.739 0.7333 -0.2365 2.2298 36493TIP3 H219543 9.345 1.964 19.725 -1.0534 0.5719 -0.2210 36494TIP3 OH219544 8.411 1.294 21.148 -0.7015 0.2941 0.2077 36494TIP3 H119545 8.481 1.267 21.208 0.2349 -1.2436 -1.4685 36494TIP3 H219546 8.362 1.214 21.131 -1.1975 0.7784 -0.7510 36495TIP3 OH219547 6.111 6.105 21.492 -0.3815 -0.2293 -0.1775 36495TIP3 H119548 6.182 6.164 21.518 -0.5517 -0.6097 1.2351 36495TIP3 H219549 6.097 6.050 21.569 -2.9631 0.5683 0.0205 36496TIP3 OH219550 6.620 9.421 19.171 -0.0153 0.5014 0.2537 36496TIP3 H119551 6.551 9.478 19.203 -0.1166 0.1392 0.6929 36496TIP3 H219552 6.574 9.356 19.117 0.0391 0.5402 0.1608 36497TIP3 OH219553 3.277 7.809 20.508 -0.5590 0.7395 -0.5740 36497TIP3 H119554 3.255 7.893 20.549 0.8811 1.8152 -1.9133 36497TIP3 H219555 3.195 7.780 20.467 -1.3869 0.8391 0.9384 36498TIP3 OH219556 2.242 8.067 20.757 -0.3372 -0.0214 -0.0519 36498TIP3 H119557 2.212 7.995 20.702 -2.4388 -2.0338 3.2915 36498TIP3 H219558 2.310 8.028 20.813 0.5588 1.4320 -0.0838 36499TIP3 OH219559 10.355 3.477 21.672 -0.3503 0.2004 0.2560 36499TIP3 H119560 10.416 3.516 21.609 0.1039 0.2169 0.6941 36499TIP3 H219561 10.306 3.552 21.706 -1.7324 0.0268 -1.2339 36500TIP3 OH219562 2.791 5.464 21.399 0.1319 0.1216 0.1545 36500TIP3 H119563 2.734 5.511 21.460 -0.5476 -1.4920 0.8569 36500TIP3 H219564 2.739 5.388 21.373 0.4901 0.6466 -2.3221 36501TIP3 OH219565 10.849 11.203 21.578 0.0535 -0.5515 0.2303 36501TIP3 H119566 10.902 11.258 21.520 -0.7386 0.3079 0.3037 36501TIP3 H219567 10.759 11.216 21.549 -0.3572 -0.1255 1.6239 36502TIP3 OH219568 1.176 5.544 22.500 0.2787 0.2522 -0.3434 36502TIP3 H119569 1.208 5.504 22.420 0.4488 -1.4710 0.5547 36502TIP3 H219570 1.225 5.626 22.507 1.3139 -0.2654 -1.2375 36503TIP3 OH219571 11.492 3.519 19.493 -0.2129 -0.5433 0.0881 36503TIP3 H119572 11.573 3.467 19.494 -0.4221 -0.8613 1.4873 36503TIP3 H219573 11.429 3.466 19.541 -1.2294 -0.2189 -0.8635 36504TIP3 OH219574 6.648 8.790 21.037 0.1377 0.6471 0.2751 36504TIP3 H119575 6.579 8.798 20.972 0.8394 0.0539 -0.5582 36504TIP3 H219576 6.629 8.859 21.101 -0.4713 1.3420 -0.6330 36505TIP3 OH219577 8.947 3.278 20.427 0.0368 -0.0925 -0.0499 36505TIP3 H119578 8.869 3.265 20.481 -0.7923 0.6933 -1.0257 36505TIP3 H219579 8.961 3.372 20.428 -0.5638 0.0598 -1.9426 36506TIP3 OH219580 7.866 10.592 0.010 0.1554 -0.0709 0.5562 36506TIP3 H119581 7.874 10.686 0.028 -2.1449 0.5475 -1.1400 36506TIP3 H219582 7.956 10.560 0.013 0.9914 2.1173 1.4624 36507TIP3 OH219583 6.302 7.134 2.673 -0.0291 -0.4039 0.2333 36507TIP3 H119584 6.386 7.087 2.675 -1.5071 -3.2751 0.0675 36507TIP3 H219585 6.318 7.208 2.613 2.3390 -0.8770 0.1710 36508TIP3 OH219586 1.505 11.424 21.870 -0.2873 -0.2019 0.2754 36508TIP3 H119587 1.569 11.370 21.917 1.6971 1.1292 -0.7687 36508TIP3 H219588 1.538 11.428 21.780 -1.2537 1.4090 -0.0509 36509TIP3 OH219589 6.986 3.407 2.703 -0.1131 0.1449 -0.0559 36509TIP3 H119590 7.033 3.398 2.786 -2.4549 -3.1015 1.1217 36509TIP3 H219591 7.041 3.363 2.639 0.6681 0.7285 0.1886 36510TIP3 OH219592 11.106 4.095 20.740 -0.1174 0.3092 0.1864 36510TIP3 H119593 11.105 4.128 20.830 0.3287 1.8759 -0.3504 36510TIP3 H219594 11.148 4.165 20.690 1.7338 -1.4834 -0.8939 36511TIP3 OH219595 9.685 6.886 1.007 0.5375 -0.2739 -0.0187 36511TIP3 H119596 9.654 6.842 0.928 -0.0235 0.9503 -0.4967 36511TIP3 H219597 9.774 6.913 0.987 0.1395 0.7185 -0.5518 36512TIP3 OH219598 7.741 7.947 19.611 0.3340 -0.0701 0.4659 36512TIP3 H119599 7.649 7.921 19.620 0.5789 -0.7739 0.9922 36512TIP3 H219600 7.741 8.009 19.538 -0.6387 0.3379 0.7993 36513TIP3 OH219601 8.177 7.482 2.424 -0.1744 -0.1682 0.3276 36513TIP3 H119602 8.182 7.390 2.399 0.8273 0.4383 -1.8579 36513TIP3 H219603 8.187 7.481 2.520 1.1909 -2.2147 0.2232 36514TIP3 OH219604 4.493 5.900 18.832 -0.0512 -0.0220 0.4359 36514TIP3 H119605 4.460 5.879 18.745 -1.9542 1.8214 0.6311 36514TIP3 H219606 4.588 5.908 18.821 -0.1749 -0.5936 -1.2879 36515TIP3 OH219607 2.547 1.099 19.059 0.3664 0.0401 -0.0208 36515TIP3 H119608 2.595 1.128 19.137 0.2665 -1.0017 0.4478 36515TIP3 H219609 2.537 1.004 19.071 -2.6953 0.3215 0.4163 36516TIP3 OH219610 0.252 6.723 2.855 -0.1647 0.4545 -0.0262 36516TIP3 H119611 0.195 6.719 2.778 -2.8474 -2.3314 1.8987 36516TIP3 H219612 0.198 6.763 2.923 0.0717 -2.2111 1.8676 36517TIP3 OH219613 2.820 10.095 22.177 -0.3703 0.4720 -0.3547 36517TIP3 H119614 2.908 10.093 22.213 -0.4745 1.1775 -0.0553 36517TIP3 H219615 2.762 10.095 22.253 -0.6559 -0.6279 -0.5506 36518TIP3 OH219616 4.889 8.559 20.790 -0.0572 -0.1457 0.5640 36518TIP3 H119617 4.864 8.486 20.733 0.1717 -1.1439 1.6769 36518TIP3 H219618 4.863 8.638 20.742 0.9624 -0.8909 -1.2997 36519TIP3 OH219619 8.361 3.818 2.257 -0.4501 -0.0320 -0.7473 36519TIP3 H119620 8.454 3.818 2.277 -0.7071 -1.1485 0.6075 36519TIP3 H219621 8.357 3.826 2.162 1.0255 -0.0845 -0.8366 36520TIP3 OH219622 7.723 6.981 21.494 -0.4028 0.7727 0.0369 36520TIP3 H119623 7.709 7.070 21.526 -1.8657 0.6801 -0.2823 36520TIP3 H219624 7.657 6.969 21.426 -1.8978 -1.3674 1.7140 36521TIP3 OH219625 11.348 8.107 0.589 -0.2393 -0.1541 0.0282 36521TIP3 H119626 11.429 8.065 0.559 0.8968 1.1716 1.0804 36521TIP3 H219627 11.279 8.045 0.566 1.2479 -2.1505 0.6525 36522TIP3 OH219628 2.912 4.388 21.931 -0.4314 0.2009 0.7453 36522TIP3 H119629 2.825 4.412 21.965 -0.3383 0.9059 0.5058 36522TIP3 H219630 2.893 4.333 21.854 -0.6525 -0.2886 1.1412 36523TIP3 OH219631 11.553 3.923 18.944 0.1411 0.0479 0.1681 36523TIP3 H119632 11.561 3.942 19.037 0.4219 1.6701 -0.1544 36523TIP3 H219633 11.459 3.911 18.930 -0.1997 2.2198 0.2717 36524TIP3 OH219634 8.425 5.703 20.015 0.6554 0.2378 -0.2542 36524TIP3 H119635 8.332 5.725 20.023 0.0412 -2.6226 2.0418 36524TIP3 H219636 8.431 5.658 19.931 -0.2310 -0.3368 -0.0285 36525TIP3 OH219637 1.766 1.591 19.522 0.0424 -0.2073 -0.3734 36525TIP3 H119638 1.846 1.546 19.549 1.4699 1.4226 -1.6675 36525TIP3 H219639 1.739 1.640 19.600 1.4682 0.7940 -0.4671 36526TIP3 OH219640 9.898 5.575 20.633 -0.1567 0.6700 0.5596 36526TIP3 H119641 9.917 5.554 20.542 -2.3495 -0.6775 0.3387 36526TIP3 H219642 9.899 5.491 20.679 0.1089 1.2301 1.6270 36527TIP3 OH219643 4.381 3.952 3.832 -0.0560 0.2463 0.9280 36527TIP3 H119644 4.395 3.924 3.742 1.2302 1.6181 0.6818 36527TIP3 H219645 4.302 3.904 3.859 0.6807 -1.7568 -0.2289 36528TIP3 OH219646 4.632 6.205 19.527 -0.2202 0.2877 0.1513 36528TIP3 H119647 4.724 6.180 19.523 -0.5432 -1.3696 1.4574 36528TIP3 H219648 4.585 6.128 19.495 -1.2260 -0.2780 2.7217 36529TIP3 OH219649 8.249 0.813 2.364 -0.3442 -0.0237 0.3645 36529TIP3 H119650 8.289 0.726 2.365 -0.7203 -0.2810 -1.6427 36529TIP3 H219651 8.304 0.864 2.304 -0.9188 0.7148 0.4525 36530TIP3 OH219652 7.976 8.258 1.504 0.2776 -0.3221 0.4935 36530TIP3 H119653 7.901 8.219 1.459 0.6192 -1.6657 1.0399 36530TIP3 H219654 7.936 8.315 1.571 -0.2580 -0.8727 0.6543 36531TIP3 OH219655 4.006 0.326 1.793 -0.3215 0.0410 0.1206 36531TIP3 H119656 3.996 0.421 1.789 0.7082 0.2713 1.8405 36531TIP3 H219657 3.916 0.293 1.795 -0.7228 1.1144 1.3733 36532TIP3 OH219658 8.430 11.159 21.658 -0.0867 -0.4087 0.2494 36532TIP3 H119659 8.501 11.184 21.717 -0.5395 0.5238 0.4187 36532TIP3 H219660 8.434 11.224 21.587 -2.2536 1.2134 1.4656 36533TIP3 OH219661 7.106 3.016 19.267 0.4635 0.6097 0.2026 36533TIP3 H119662 7.133 2.950 19.204 2.1060 1.4693 -0.0535 36533TIP3 H219663 7.170 3.010 19.338 -0.6481 0.4759 1.2330 36534TIP3 OH219664 10.772 1.210 2.837 -0.0707 0.1651 0.2061 36534TIP3 H119665 10.813 1.135 2.794 1.3009 -0.1265 1.9202 36534TIP3 H219666 10.810 1.286 2.794 -1.6141 -0.0482 -1.6785 36535TIP3 OH219667 7.864 2.538 22.209 0.7613 0.5009 -0.4064 36535TIP3 H119668 7.810 2.605 22.166 2.7983 2.2158 -0.4551 36535TIP3 H219669 7.902 2.488 22.137 -0.7845 -0.8122 -0.3697 36536TIP3 OH219670 7.512 7.096 0.892 -0.5966 0.0427 -0.4459 36536TIP3 H119671 7.584 7.116 0.832 0.3191 -0.2909 0.5121 36536TIP3 H219672 7.438 7.075 0.835 -0.2068 1.2668 -1.4529 36537TIP3 OH219673 9.424 8.143 0.367 0.4290 0.1782 0.0905 36537TIP3 H119674 9.452 8.219 0.418 1.0416 0.7883 -1.1175 36537TIP3 H219675 9.394 8.179 0.283 -0.5148 -0.8062 -0.0138 36538TIP3 OH219676 8.746 1.037 0.731 1.1579 -0.3306 0.3095 36538TIP3 H119677 8.710 0.948 0.723 -0.4761 0.2826 0.3102 36538TIP3 H219678 8.834 1.025 0.767 0.6532 -1.9093 1.0990 36539TIP3 OH219679 0.709 3.807 1.148 0.5886 -0.2735 0.2677 36539TIP3 H119680 0.616 3.783 1.149 0.3880 0.0870 -2.2494 36539TIP3 H219681 0.732 3.819 1.240 -2.0227 0.2395 0.9364 36540TIP3 OH219682 5.086 1.407 20.579 -0.2674 0.3558 0.8661 36540TIP3 H119683 5.118 1.365 20.499 -2.3347 1.4006 -0.5928 36540TIP3 H219684 4.996 1.376 20.588 -0.9780 2.3500 1.2199 36541TIP3 OH219685 11.245 10.392 21.131 0.3693 0.1348 0.1476 36541TIP3 H119686 11.339 10.405 21.137 0.2025 1.5112 0.1091 36541TIP3 H219687 11.218 10.443 21.055 -0.3029 -0.9215 -0.3420 36542TIP3 OH219688 10.999 5.352 20.076 -0.0015 -0.0785 0.2124 36542TIP3 H119689 11.018 5.321 19.987 2.1185 0.0695 0.5580 36542TIP3 H219690 10.999 5.447 20.069 -1.3580 -0.0652 0.1185 36543TIP3 OH219691 1.674 4.924 0.477 0.2172 0.2364 0.1683 36543TIP3 H119692 1.579 4.932 0.485 0.1532 -1.9023 2.8754 36543TIP3 H219693 1.689 4.909 0.384 -1.9748 1.3768 -0.4507 36544TIP3 OH219694 10.762 1.795 1.035 -0.4376 0.6004 0.2717 36544TIP3 H119695 10.726 1.791 1.123 0.1462 -1.3914 0.4618 36544TIP3 H219696 10.741 1.710 0.996 -1.2404 1.6503 -1.7512 36545TIP3 OH219697 11.355 2.752 18.789 0.0280 0.4421 -0.2395 36545TIP3 H119698 11.442 2.793 18.784 -0.0864 0.7941 0.5278 36545TIP3 H219699 11.371 2.660 18.772 0.7039 0.3397 0.8340 36546TIP3 OH219700 2.770 7.410 1.707 -0.1200 -0.6730 0.0034 36546TIP3 H119701 2.716 7.420 1.786 -0.5595 0.2821 -0.4081 36546TIP3 H219702 2.710 7.377 1.641 -0.3143 0.7621 -0.5632 36547TIP3 OH219703 2.391 3.729 0.728 -0.3632 -0.1766 -0.1320 36547TIP3 H119704 2.445 3.661 0.687 -0.2466 0.2119 -0.6329 36547TIP3 H219705 2.403 3.806 0.672 -2.9585 -0.5896 -1.4111 36548TIP3 OH219706 1.735 4.998 20.907 -0.1742 0.1953 -0.5760 36548TIP3 H119707 1.735 5.027 20.998 1.6348 0.3452 -0.5983 36548TIP3 H219708 1.705 5.075 20.858 0.2441 0.5821 -0.2369 36549TIP3 OH219709 4.309 8.600 22.313 -0.8897 0.2831 0.0538 36549TIP3 H119710 4.270 8.529 22.262 2.4682 0.7763 -3.6208 36549TIP3 H219711 4.369 8.556 22.373 -0.4986 -0.0939 -0.6036 36550TIP3 OH219712 9.232 2.962 21.732 -0.0488 0.1224 0.2922 36550TIP3 H119713 9.150 2.959 21.781 -0.0711 1.6678 0.3928 36550TIP3 H219714 9.206 2.945 21.641 -0.2858 -0.7068 0.5068 36551TIP3 OH219715 10.017 4.690 19.640 0.3846 0.2362 -0.2914 36551TIP3 H119716 10.029 4.778 19.674 -0.8924 -0.4082 1.9987 36551TIP3 H219717 10.022 4.633 19.717 -0.0733 -1.5774 -1.5270 36552TIP3 OH219718 0.593 1.419 20.427 -0.1151 -0.0609 -0.5699 36552TIP3 H119719 0.559 1.378 20.507 -2.4290 -0.3318 -1.6079 36552TIP3 H219720 0.553 1.368 20.356 0.8591 0.9800 -1.9046 36553TIP3 OH219721 6.298 2.929 0.683 -0.0752 0.1802 -0.4429 36553TIP3 H119722 6.220 2.930 0.627 -1.3920 -1.7414 1.1874 36553TIP3 H219723 6.355 2.863 0.644 -0.2876 -0.0206 -0.4184 36554TIP3 OH219724 9.027 7.282 18.908 0.4660 -0.1544 -0.3369 36554TIP3 H119725 9.118 7.252 18.901 0.6118 0.2888 -0.3654 36554TIP3 H219726 9.002 7.261 18.998 0.6768 -0.0522 -0.2535 36555TIP3 OH219727 8.446 4.333 21.415 0.4349 0.2419 -0.4991 36555TIP3 H119728 8.526 4.381 21.432 1.6156 -2.0277 0.8844 36555TIP3 H219729 8.380 4.375 21.470 1.5003 0.1123 0.9216 36556TIP3 OH219730 2.849 6.763 21.261 0.0823 -0.2189 0.0133 36556TIP3 H119731 2.913 6.752 21.331 1.4815 -0.3410 -1.2156 36556TIP3 H219732 2.772 6.716 21.291 0.9272 -0.9613 1.1131 36557TIP3 OH219733 3.977 5.269 1.383 0.2194 -0.3426 -0.6042 36557TIP3 H119734 4.033 5.192 1.394 1.0245 0.4121 0.8497 36557TIP3 H219735 4.034 5.334 1.343 -0.2107 -0.2082 -1.0066 36558TIP3 OH219736 8.478 9.546 18.919 -0.0382 0.2167 -0.4442 36558TIP3 H119737 8.451 9.459 18.889 -0.4539 -0.0416 0.6277 36558TIP3 H219738 8.535 9.529 18.994 1.8893 0.8140 -1.7106 36559TIP3 OH219739 6.248 5.608 22.291 0.1337 -0.3647 -0.1184 36559TIP3 H119740 6.186 5.542 22.261 -1.1817 -0.2120 2.0376 36559TIP3 H219741 6.277 5.577 22.377 -0.7678 1.9243 1.1285 36560TIP3 OH219742 2.541 9.195 1.678 -0.2898 -0.2701 -0.2517 36560TIP3 H119743 2.487 9.180 1.600 0.5646 -2.5183 -0.4685 36560TIP3 H219744 2.607 9.258 1.649 -0.7172 -0.1320 -0.9735 36561TIP3 OH219745 0.554 8.794 20.124 -0.4854 0.0714 0.6601 36561TIP3 H119746 0.496 8.846 20.069 1.6864 0.2910 -1.5601 36561TIP3 H219747 0.528 8.704 20.108 -0.0482 0.1500 -0.5524 36562TIP3 OH219748 4.517 6.341 19.749 -0.1152 -0.1789 -0.0693 36562TIP3 H119749 4.512 6.273 19.682 2.3495 -1.0528 0.5449 36562TIP3 H219750 4.567 6.412 19.709 -1.4515 0.7286 -0.2143 36563TIP3 OH219751 9.950 7.340 21.759 0.0893 0.7309 -0.2724 36563TIP3 H119752 9.910 7.427 21.762 2.2376 1.8097 -0.9640 36563TIP3 H219753 9.988 7.328 21.846 -0.7304 0.1885 0.0219 36564TIP3 OH219754 7.841 3.713 20.507 0.6340 0.2513 -0.7997 36564TIP3 H119755 7.901 3.765 20.454 -0.3691 0.5299 -1.7201 36564TIP3 H219756 7.765 3.700 20.449 -0.2589 0.0824 0.3854 36565TIP3 OH219757 7.045 9.520 19.794 -0.0190 -0.2948 0.0697 36565TIP3 H119758 6.988 9.549 19.866 -0.8767 -0.1897 -0.6356 36565TIP3 H219759 7.000 9.549 19.715 1.1938 0.0996 -0.5055 36566TIP3 OH219760 2.374 9.953 1.605 0.0606 0.0818 0.8335 36566TIP3 H119761 2.351 9.870 1.562 1.3910 0.3705 -0.4862 36566TIP3 H219762 2.307 9.963 1.673 -1.4284 -0.9797 -0.3901 36567TIP3 OH219763 4.144 10.590 20.486 -0.5234 0.3264 -0.4823 36567TIP3 H119764 4.224 10.542 20.464 -0.3411 1.5484 -2.8173 36567TIP3 H219765 4.074 10.525 20.480 0.2172 -0.7516 1.5425 36568TIP3 OH219766 8.313 10.036 19.943 0.3889 -0.4801 0.3199 36568TIP3 H119767 8.295 10.118 19.897 -0.4946 -0.9367 -0.1800 36568TIP3 H219768 8.408 10.027 19.941 0.4141 -0.0527 -0.6465 36569TIP3 OH219769 7.623 4.562 0.512 0.4892 -0.0652 0.0624 36569TIP3 H119770 7.550 4.533 0.567 1.4571 -0.3855 1.2172 36569TIP3 H219771 7.698 4.511 0.543 1.3211 0.6476 -0.7365 36570TIP3 OH219772 -0.000 2.925 20.862 0.4105 0.3105 0.1545 36570TIP3 H119773 -0.018 2.831 20.851 -0.3980 0.3812 0.7872 36570TIP3 H219774 0.035 2.953 20.777 -1.5161 -0.0755 -0.8253 36571TIP3 OH219775 5.358 3.708 3.834 -0.3576 -0.1480 0.5201 36571TIP3 H119776 5.385 3.781 3.889 1.0041 -0.0787 -0.1889 36571TIP3 H219777 5.399 3.726 3.749 0.7765 -2.1836 0.5867 36572TIP3 OH219778 0.635 0.302 19.174 -0.0993 -0.3794 0.1751 36572TIP3 H119779 0.640 0.207 19.184 -0.6259 -0.7860 -2.6373 36572TIP3 H219780 0.644 0.317 19.080 2.7548 2.5780 0.7425 36573TIP3 OH219781 10.868 10.868 22.032 -0.7159 0.4261 0.1254 36573TIP3 H119782 10.850 10.786 22.078 -0.1182 0.2409 0.0385 36573TIP3 H219783 10.853 10.937 22.098 -1.1622 0.2458 0.2131 36574TIP3 OH219784 10.744 7.910 20.331 0.2351 0.6270 0.1501 36574TIP3 H119785 10.667 7.855 20.317 0.5236 -0.1132 1.3065 36574TIP3 H219786 10.815 7.864 20.285 0.3384 0.3633 0.5632 36575TIP3 OH219787 0.256 5.207 1.828 -0.3936 -0.1102 -0.6392 36575TIP3 H119788 0.257 5.187 1.734 0.6594 1.5177 -1.0157 36575TIP3 H219789 0.244 5.302 1.832 1.1924 0.0690 0.8200 36576TIP3 OH219790 10.911 7.829 3.671 -0.0797 -0.3464 -0.5221 36576TIP3 H119791 10.996 7.872 3.660 0.0456 -0.3734 0.2870 36576TIP3 H219792 10.931 7.736 3.672 0.4223 -0.3422 3.3808 36577TIP3 OH219793 1.516 4.302 20.220 0.4450 0.0241 0.5006 36577TIP3 H119794 1.507 4.248 20.298 -0.4213 -3.0203 -1.5046 36577TIP3 H219795 1.453 4.373 20.232 -0.0844 -0.6961 2.2892 36578TIP3 OH219796 7.726 4.428 19.764 -0.3979 -0.0376 0.1726 36578TIP3 H119797 7.704 4.479 19.842 1.0813 -1.9920 1.9792 36578TIP3 H219798 7.665 4.355 19.764 0.4004 -0.7150 0.2147 36579TIP3 OH219799 10.745 8.839 1.301 -0.2137 -0.0065 -0.4241 36579TIP3 H119800 10.678 8.785 1.342 -2.0472 0.5890 -2.4252 36579TIP3 H219801 10.753 8.915 1.358 -0.2032 -0.7349 0.5637 36580TIP3 OH219802 7.697 6.896 1.540 -0.4193 -0.2279 0.1705 36580TIP3 H119803 7.624 6.840 1.516 -1.7965 1.5480 0.0162 36580TIP3 H219804 7.711 6.878 1.634 1.4024 -3.1843 -0.5336 36581TIP3 OH219805 0.288 5.614 1.966 -0.1038 -0.2705 0.1345 36581TIP3 H119806 0.281 5.564 1.884 -1.2113 0.1737 -0.0621 36581TIP3 H219807 0.325 5.552 2.029 0.2155 -0.7951 -0.5479 36582TIP3 OH219808 9.831 8.039 18.897 0.4250 -0.2423 -0.3526 36582TIP3 H119809 9.915 8.007 18.864 1.3009 1.6517 -0.1180 36582TIP3 H219810 9.780 8.059 18.818 0.5090 -0.6320 -0.5052 36583TIP3 OH219811 1.315 2.567 1.644 -0.0067 -0.1530 0.5273 36583TIP3 H119812 1.378 2.502 1.676 -1.3747 -0.4466 2.8759 36583TIP3 H219813 1.302 2.626 1.719 -1.9472 0.3178 -0.1258 36584TIP3 OH219814 8.590 9.713 20.155 -0.1882 -0.5079 -0.8284 36584TIP3 H119815 8.664 9.774 20.156 -0.7117 0.1222 -0.0552 36584TIP3 H219816 8.611 9.649 20.223 -1.7355 1.3880 1.5848 36585TIP3 OH219817 8.613 10.825 19.797 0.1829 0.7228 0.0551 36585TIP3 H119818 8.521 10.810 19.776 0.1391 0.9314 0.1040 36585TIP3 H219819 8.659 10.818 19.713 0.2913 -0.6552 0.1972 36586TIP3 OH219820 0.877 2.798 22.455 0.0186 -0.1014 0.5619 36586TIP3 H119821 0.826 2.733 22.407 -0.1713 -0.5466 1.3556 36586TIP3 H219822 0.918 2.851 22.386 0.4198 -1.2411 -0.0984 36587TIP3 OH219823 7.174 6.426 22.543 -0.1707 -0.4231 0.2027 36587TIP3 H119824 7.159 6.479 22.465 -2.2667 0.5532 1.2018 36587TIP3 H219825 7.214 6.345 22.510 -2.3393 -0.6749 -2.1036 36588TIP3 OH219826 10.973 7.146 1.067 0.4459 0.4121 -0.2609 36588TIP3 H119827 10.973 7.123 1.160 -0.6668 -1.0911 -0.6018 36588TIP3 H219828 11.048 7.098 1.031 0.4440 0.4171 -0.2715 36589TIP3 OH219829 9.693 0.813 21.883 -0.0363 -0.6235 -0.1428 36589TIP3 H119830 9.761 0.871 21.851 0.4903 0.1458 2.1282 36589TIP3 H219831 9.621 0.822 21.820 0.4278 1.7162 -0.4311 36590TIP3 OH219832 6.020 3.041 1.461 -0.5748 -0.3025 -0.2923 36590TIP3 H119833 6.070 2.991 1.526 -3.7257 0.4832 3.0723 36590TIP3 H219834 6.034 3.132 1.485 -0.6019 0.1221 -1.7837 36591TIP3 OH219835 10.971 4.377 21.718 0.1320 -0.3049 -0.3497 36591TIP3 H119836 11.024 4.297 21.725 -0.3413 -0.4583 2.2090 36591TIP3 H219837 11.035 4.448 21.720 0.3917 -0.5503 0.4711 36592TIP3 OH219838 10.953 5.297 21.410 -0.0341 -0.5585 0.6625 36592TIP3 H119839 11.015 5.366 21.387 -1.5009 0.7597 0.4776 36592TIP3 H219840 11.006 5.218 21.415 1.1019 -0.2853 -3.3586 36593TIP3 OH219841 6.643 10.493 21.742 -0.0510 -0.5873 -0.2168 36593TIP3 H119842 6.574 10.483 21.807 -0.9955 -0.0947 -1.1071 36593TIP3 H219843 6.634 10.583 21.711 0.3486 -0.8184 -1.0371 36594TIP3 OH219844 9.581 4.637 3.047 1.0708 -0.0864 0.2691 36594TIP3 H119845 9.558 4.699 3.116 2.5209 1.6325 -0.7426 36594TIP3 H219846 9.611 4.691 2.974 0.8005 -1.9139 -1.2721 36595TIP3 OH219847 7.339 11.530 18.757 0.6049 0.3779 0.1114 36595TIP3 H119848 7.327 11.618 18.723 1.3236 0.2873 -0.3943 36595TIP3 H219849 7.362 11.542 18.849 -0.9452 0.6382 0.4990 36596TIP3 OH219850 6.078 6.638 2.962 -0.0353 0.2359 -0.0195 36596TIP3 H119851 6.007 6.690 2.925 -0.0023 -0.0251 -0.4522 36596TIP3 H219852 6.090 6.566 2.901 0.1824 -0.0688 0.3739 36597TIP3 OH219853 7.109 8.151 3.928 -0.2910 0.6472 0.0347 36597TIP3 H119854 7.122 8.210 4.002 -1.9713 -0.0249 0.9103 36597TIP3 H219855 7.037 8.191 3.879 -1.2050 -0.4777 0.4398 36598TIP3 OH219856 0.685 9.087 0.499 -0.1556 0.1641 0.0410 36598TIP3 H119857 0.606 9.105 0.550 1.0223 2.6725 1.1532 36598TIP3 H219858 0.696 9.164 0.444 0.8179 -0.7558 -1.1231 36599TIP3 OH219859 8.229 0.476 21.683 0.0724 -0.3961 0.5865 36599TIP3 H119860 8.264 0.517 21.604 -0.6274 0.5217 0.7292 36599TIP3 H219861 8.305 0.460 21.739 0.4587 -0.1432 0.1286 36600TIP3 OH219862 2.081 7.495 19.432 -0.1063 0.6135 -0.4799 36600TIP3 H119863 2.044 7.564 19.377 -1.5488 -0.0695 -0.4203 36600TIP3 H219864 2.148 7.455 19.377 -0.9625 0.4811 -1.4718 36601TIP3 OH219865 4.181 3.049 19.149 -0.4072 -0.0603 -0.5901 36601TIP3 H119866 4.095 3.074 19.115 -1.1200 -1.9921 -0.3285 36601TIP3 H219867 4.216 2.990 19.082 -1.2371 -2.8046 1.1914 36602TIP3 OH219868 2.386 9.617 3.290 0.2326 0.2299 0.2988 36602TIP3 H119869 2.319 9.628 3.224 0.1148 3.3217 0.7798 36602TIP3 H219870 2.355 9.545 3.345 -2.5829 1.3248 0.3203 36603TIP3 OH219871 1.221 8.164 3.016 -0.3315 -0.4545 -0.0162 36603TIP3 H119872 1.221 8.239 2.956 0.2780 -0.0700 0.4536 36603TIP3 H219873 1.253 8.091 2.963 -2.3304 -0.7610 -0.9023 36604TIP3 OH219874 5.573 9.631 20.350 0.3061 0.1387 -0.2690 36604TIP3 H119875 5.630 9.674 20.415 -0.9096 -0.1981 1.0683 36604TIP3 H219876 5.616 9.548 20.332 0.9932 0.5115 -0.3965 36605TIP3 OH219877 6.454 11.349 0.751 0.6560 0.2337 -0.4101 36605TIP3 H119878 6.378 11.365 0.695 -0.3875 -0.0897 0.8489 36605TIP3 H219879 6.516 11.301 0.696 -0.5541 -0.5256 -1.1420 36606TIP3 OH219880 9.902 1.568 21.169 -0.0087 -0.5694 -0.3660 36606TIP3 H119881 9.868 1.480 21.150 -0.6206 -0.6175 0.8605 36606TIP3 H219882 9.862 1.591 21.253 0.0956 0.9166 -0.7125 36607TIP3 OH219883 6.483 3.481 22.042 -0.0278 -0.6003 0.2013 36607TIP3 H119884 6.401 3.484 22.090 0.2819 0.0666 0.7202 36607TIP3 H219885 6.476 3.405 21.985 -1.3047 -0.1218 -0.3188 36608TIP3 OH219886 4.044 2.705 21.787 0.2519 0.1511 0.0803 36608TIP3 H119887 3.953 2.716 21.814 0.4770 0.4668 0.7457 36608TIP3 H219888 4.091 2.777 21.830 0.9033 -0.3326 0.2033 36609TIP3 OH219889 10.355 3.253 21.513 -0.2882 -0.6295 -0.0787 36609TIP3 H119890 10.277 3.198 21.515 -1.0720 0.4548 0.0185 36609TIP3 H219891 10.332 3.330 21.565 1.6983 -1.3431 2.0021 36610TIP3 OH219892 1.011 10.578 20.042 -0.2960 0.0142 -0.4623 36610TIP3 H119893 0.941 10.514 20.032 -0.4965 0.2361 -0.5106 36610TIP3 H219894 0.979 10.655 19.995 -0.4284 0.4321 0.2966 36611TIP3 OH219895 0.842 7.204 2.875 0.0637 0.0731 -0.0236 36611TIP3 H119896 0.764 7.240 2.917 0.5539 0.5224 0.5291 36611TIP3 H219897 0.915 7.248 2.919 0.5988 2.0893 -2.6621 36612TIP3 OH219898 11.006 4.188 2.584 -0.5124 -0.0141 0.4526 36612TIP3 H119899 10.928 4.239 2.562 0.2950 0.9018 -0.4304 36612TIP3 H219900 11.079 4.246 2.562 0.4261 -0.1462 2.9722 36613TIP3 OH219901 6.777 4.671 20.241 0.0577 -0.4468 0.2585 36613TIP3 H119902 6.839 4.734 20.277 -0.9273 0.5457 0.2891 36613TIP3 H219903 6.799 4.588 20.282 1.0922 -0.0275 0.5696 36614TIP3 OH219904 3.314 9.935 21.680 0.3283 -0.3264 -0.1241 36614TIP3 H119905 3.386 9.934 21.743 1.4601 -2.6454 -1.3107 36614TIP3 H219906 3.269 9.851 21.695 -0.0994 -0.3814 -1.6005 36615TIP3 OH219907 2.120 8.041 1.472 -0.0491 0.4782 -0.2294 36615TIP3 H119908 2.210 8.072 1.481 0.1601 -0.3385 0.6061 36615TIP3 H219909 2.076 8.110 1.422 0.7126 1.4931 0.4565 36616TIP3 OH219910 2.323 2.008 21.786 -0.0699 -0.2118 0.0147 36616TIP3 H119911 2.249 2.008 21.846 -0.6063 0.6580 -0.6061 36616TIP3 H219912 2.315 1.927 21.736 -0.8875 0.0821 -0.3557 36617TIP3 OH219913 4.771 7.931 20.213 0.0230 -0.2077 -0.3245 36617TIP3 H119914 4.718 7.985 20.272 1.1154 -1.2849 1.7544 36617TIP3 H219915 4.861 7.962 20.227 0.6063 -2.1638 0.5101 36618TIP3 OH219916 0.965 0.537 3.353 0.3867 0.2999 0.1292 36618TIP3 H119917 0.960 0.604 3.421 0.6211 -0.4077 0.8556 36618TIP3 H219918 1.056 0.506 3.356 1.0595 1.7665 -1.9987 36619TIP3 OH219919 7.984 3.388 19.588 -0.3990 -0.0530 0.4427 36619TIP3 H119920 8.022 3.332 19.655 2.0070 1.0458 0.0904 36619TIP3 H219921 7.936 3.328 19.531 1.1888 -1.6097 0.6767 36620TIP3 OH219922 9.741 2.947 20.080 -0.0870 -0.4809 0.3703 36620TIP3 H119923 9.737 3.017 20.015 -0.2393 -0.3638 0.5054 36620TIP3 H219924 9.829 2.953 20.116 0.0336 -0.6118 0.1015 36621TIP3 OH219925 7.594 4.977 3.492 -0.6180 0.3759 0.4461 36621TIP3 H119926 7.688 4.964 3.476 -0.7088 -1.6981 1.2546 36621TIP3 H219927 7.589 5.010 3.581 -0.6532 0.2257 0.5008 36622TIP3 OH219928 5.128 1.477 20.091 -0.0870 -0.2269 0.2018 36622TIP3 H119929 5.125 1.407 20.026 0.3410 0.5818 -0.7022 36622TIP3 H219930 5.039 1.512 20.091 0.6214 1.8124 -2.2634 36623TIP3 OH219931 6.788 2.386 0.832 -0.2388 -0.3511 -0.1073 36623TIP3 H119932 6.864 2.422 0.878 -0.3224 -0.7520 0.3482 36623TIP3 H219933 6.713 2.421 0.878 -0.3311 -0.1229 -0.4287 36624TIP3 OH219934 3.970 10.061 0.011 -0.0551 0.3492 -0.8006 36624TIP3 H119935 3.951 10.087 0.102 0.9824 -0.7074 -0.2603 36624TIP3 H219936 4.009 10.139 -0.028 2.3938 -0.0819 0.6053 36625TIP3 OH219937 1.133 10.290 19.981 -0.1778 -0.0453 -0.3118 36625TIP3 H119938 1.114 10.287 20.075 0.9525 -0.9946 -0.0937 36625TIP3 H219939 1.156 10.381 19.964 -1.1385 0.3053 0.1581 36626TIP3 OH219940 0.900 0.143 1.037 1.2795 -0.6991 -0.2359 36626TIP3 H119941 0.847 0.098 0.971 0.4189 0.1404 -0.1533 36626TIP3 H219942 0.837 0.199 1.083 2.2404 0.3556 -0.1558 36627TIP3 OH219943 7.787 6.093 19.105 -0.3950 -0.2836 -0.0737 36627TIP3 H119944 7.725 6.056 19.168 -0.0288 1.2185 1.2418 36627TIP3 H219945 7.831 6.163 19.154 -0.6636 1.4813 -2.2374 36628TIP3 OH219946 1.189 7.388 19.726 -0.0111 0.1727 -0.1059 36628TIP3 H119947 1.201 7.472 19.772 -3.0320 0.6238 0.0673 36628TIP3 H219948 1.200 7.410 19.633 2.7269 -0.0424 0.0984 36629TIP3 OH219949 7.607 4.792 21.812 -0.7425 0.4505 -0.3472 36629TIP3 H119950 7.684 4.808 21.758 -1.3277 -0.6114 -1.5433 36629TIP3 H219951 7.533 4.818 21.757 -1.3092 0.0677 0.2188 36630TIP3 OH219952 2.702 6.595 21.441 -0.4661 -0.3370 0.1996 36630TIP3 H119953 2.729 6.508 21.471 -0.7644 -0.0612 1.3249 36630TIP3 H219954 2.666 6.637 21.519 2.9436 2.1368 0.6362 36631TIP3 OH219955 9.300 2.193 1.833 0.3659 -0.2306 -0.5619 36631TIP3 H119956 9.391 2.173 1.809 -0.6918 -3.0801 -2.8079 36631TIP3 H219957 9.248 2.158 1.760 -2.5064 2.8237 -0.2255 36632TIP3 OH219958 8.892 5.249 21.044 -0.2367 -0.3224 -0.8103 36632TIP3 H119959 8.858 5.318 20.987 3.0511 1.6498 -0.6683 36632TIP3 H219960 8.816 5.195 21.065 -2.7698 2.4746 -2.0476 36633TIP3 OH219961 9.190 6.281 22.111 0.5445 0.0164 -0.1782 36633TIP3 H119962 9.154 6.308 22.027 -1.0559 -0.9952 0.1284 36633TIP3 H219963 9.163 6.190 22.120 0.0237 0.3109 1.7340 36634TIP3 OH219964 0.299 11.104 0.820 0.8624 0.7340 0.3181 36634TIP3 H119965 0.244 11.181 0.806 1.2846 1.0302 0.2733 36634TIP3 H219966 0.331 11.082 0.732 0.6220 0.4151 0.3090 36635TIP3 OH219967 3.480 8.692 21.884 0.3651 -0.1574 -0.3685 36635TIP3 H119968 3.552 8.718 21.828 0.8891 0.1342 0.4291 36635TIP3 H219969 3.466 8.766 21.942 0.9494 -1.0773 0.9974 36636TIP3 OH219970 4.902 4.709 2.956 -0.3465 0.4997 0.2607 36636TIP3 H119971 4.937 4.663 2.880 -1.2758 -0.8371 0.5990 36636TIP3 H219972 4.910 4.802 2.935 0.4838 0.1682 -0.9591 36637TIP3 OH219973 4.412 0.661 20.836 0.3517 0.7216 0.3406 36637TIP3 H119974 4.492 0.625 20.799 0.3960 0.5313 0.6147 36637TIP3 H219975 4.432 0.672 20.929 -0.6971 -1.5876 0.9247 36638TIP3 OH219976 1.397 10.778 0.163 -0.0153 -0.4674 0.5849 36638TIP3 H119977 1.390 10.865 0.204 -1.7398 -0.4335 0.2663 36638TIP3 H219978 1.415 10.719 0.236 2.6348 0.2631 0.6610 36639TIP3 OH219979 5.954 2.020 1.283 0.3906 0.0905 0.6708 36639TIP3 H119980 6.049 2.029 1.272 0.6461 -0.2586 2.3689 36639TIP3 H219981 5.933 1.936 1.244 0.3660 1.1598 -1.8142 36640TIP3 OH219982 7.052 2.981 21.260 -0.5623 -0.3384 -1.0639 36640TIP3 H119983 6.969 3.024 21.282 -0.7673 -1.0024 -0.5186 36640TIP3 H219984 7.117 3.028 21.313 -0.7799 -0.6619 -0.4955 36641TIP3 OH219985 1.947 6.473 19.677 0.4004 -0.0358 0.2078 36641TIP3 H119986 1.989 6.556 19.656 -0.4911 0.6088 0.8748 36641TIP3 H219987 1.946 6.471 19.773 0.0781 -0.6298 0.1941 36642TIP3 OH219988 8.294 8.645 19.179 -0.0424 0.1617 0.3369 36642TIP3 H119989 8.240 8.713 19.138 0.3034 0.7424 0.8313 36642TIP3 H219990 8.383 8.679 19.175 0.8504 -1.9987 -3.0902 36643TIP3 OH219991 1.509 1.450 20.829 0.0600 0.2166 0.4805 36643TIP3 H119992 1.446 1.385 20.799 1.0868 -1.1498 1.1648 36643TIP3 H219993 1.561 1.471 20.752 0.4108 -0.6094 0.4799 36644TIP3 OH219994 6.905 0.314 0.557 0.0449 0.6840 0.3697 36644TIP3 H119995 6.993 0.347 0.539 0.6907 -0.7328 0.7912 36644TIP3 H219996 6.895 0.326 0.652 0.6732 -1.1164 0.7069 36645TIP3 OH219997 0.865 11.187 3.076 -0.8262 0.2603 0.4358 36645TIP3 H119998 0.897 11.272 3.047 -1.0344 -0.5715 -2.5808 36645TIP3 H219999 0.941 11.145 3.117 0.1135 0.8051 -0.7013 36646TIP3 OH220000 10.029 8.212 21.056 -0.3358 0.0402 0.2052 36646TIP3 H120001 10.122 8.204 21.037 0.5068 1.2599 3.2079 36646TIP3 H220002 10.005 8.128 21.094 0.2439 0.5591 1.7881 36647TIP3 OH220003 2.021 4.237 22.100 0.1402 -0.3832 -0.2176 36647TIP3 H120004 2.101 4.265 22.144 0.3160 -1.0926 -0.0618 36647TIP3 H220005 2.004 4.305 22.035 2.3012 -1.4343 -2.0248 36648TIP3 OH220006 1.898 3.240 22.159 0.0600 -0.4206 -0.4939 36648TIP3 H120007 1.984 3.263 22.122 0.6959 -0.2530 1.0093 36648TIP3 H220008 1.894 3.145 22.151 -0.4559 -0.2852 -2.2780 36649TIP3 OH220009 9.327 2.640 1.304 0.0986 -0.5473 0.6383 36649TIP3 H120010 9.324 2.581 1.228 2.6784 0.4340 -0.3342 36649TIP3 H220011 9.397 2.605 1.359 -0.0017 0.2245 1.2748 36650TIP3 OH220012 6.090 5.938 20.498 0.1418 -0.0701 -0.0738 36650TIP3 H120013 6.105 5.914 20.589 0.2833 0.7454 0.1257 36650TIP3 H220014 6.161 5.894 20.450 -0.4174 -1.1782 0.0889 36651TIP3 OH220015 10.032 6.308 0.789 -0.3898 -0.2705 -0.1001 36651TIP3 H120016 10.116 6.310 0.835 -0.6548 0.2987 0.3912 36651TIP3 H220017 9.994 6.395 0.806 -2.3380 -1.4371 2.1012 36652TIP3 OH220018 9.961 2.609 22.173 -0.3849 -0.1469 0.0989 36652TIP3 H120019 9.895 2.609 22.104 0.4626 0.3347 -0.7414 36652TIP3 H220020 9.911 2.610 22.254 -1.4224 -2.1184 -0.4530 36653TIP3 OH220021 10.600 1.331 18.967 -0.3767 -0.0234 -0.4384 36653TIP3 H120022 10.668 1.366 18.910 1.0552 -0.8247 0.6943 36653TIP3 H220023 10.584 1.242 18.935 -1.5850 0.4600 -1.2553 36654TIP3 OH220024 10.841 3.289 2.764 0.2453 0.0626 -0.4041 36654TIP3 H120025 10.767 3.231 2.775 0.0316 0.3896 -0.0898 36654TIP3 H220026 10.918 3.233 2.776 0.0394 -0.0775 0.3343 36655TIP3 OH220027 0.137 6.403 0.254 0.0342 -0.0525 0.1902 36655TIP3 H120028 0.062 6.463 0.255 0.6748 0.7663 0.4191 36655TIP3 H220029 0.139 6.365 0.341 -0.6247 -0.7413 -0.0843 36656TIP3 OH220030 7.916 8.459 19.231 0.5188 0.1988 0.4834 36656TIP3 H120031 7.952 8.503 19.155 -1.2306 -0.0209 -0.5357 36656TIP3 H220032 7.822 8.453 19.213 0.4312 -2.3244 1.3883 36657TIP3 OH220033 1.080 11.584 21.301 -0.1895 0.0300 0.4772 36657TIP3 H120034 1.139 11.540 21.240 -0.9628 0.3498 -0.5323 36657TIP3 H220035 1.095 11.541 21.385 0.9739 -0.3488 0.0903 36658TIP3 OH220036 11.418 11.300 1.198 -0.0123 0.1865 -0.1235 36658TIP3 H120037 11.340 11.244 1.189 0.1783 0.0075 -0.7087 36658TIP3 H220038 11.386 11.379 1.242 -1.0012 1.0415 -2.2283 36659TIP3 OH220039 0.646 7.410 21.283 -0.4961 -0.4954 -0.5510 36659TIP3 H120040 0.562 7.456 21.294 1.1258 2.6253 -0.1512 36659TIP3 H220041 0.662 7.370 21.369 -1.2056 -0.4420 -0.3888 36660TIP3 OH220042 9.582 9.874 1.188 0.1329 0.1715 -0.2506 36660TIP3 H120043 9.613 9.818 1.116 1.3299 -0.1698 0.5097 36660TIP3 H220044 9.515 9.929 1.147 0.9028 0.1109 -1.6703 36661TIP3 OH220045 1.301 2.729 22.317 -0.3815 0.5635 0.1216 36661TIP3 H120046 1.238 2.705 22.384 0.8212 1.1200 1.4975 36661TIP3 H220047 1.280 2.672 22.243 -0.4974 -1.5241 1.6731 36662TIP3 OH220048 2.062 9.607 20.819 -0.3497 0.0911 0.0787 36662TIP3 H120049 2.045 9.700 20.831 0.7340 0.1520 1.4277 36662TIP3 H220050 1.987 9.574 20.770 -1.7574 1.2829 1.3517 36663TIP3 OH220051 0.852 2.270 18.157 0.5851 0.5976 -0.0866 36663TIP3 H120052 0.891 2.330 18.220 1.3768 0.2327 -0.2169 36663TIP3 H220053 0.870 2.309 18.072 -1.3201 1.5964 -0.1042 36664TIP3 OH220054 7.980 11.470 1.494 0.3513 0.3394 0.1649 36664TIP3 H120055 8.018 11.395 1.448 -0.6130 0.1931 -0.4269 36664TIP3 H220056 7.932 11.431 1.567 -0.8877 0.2871 -0.6531 36665TIP3 OH220057 9.024 3.887 21.140 0.1642 0.1014 -0.1205 36665TIP3 H120058 9.024 3.792 21.150 -1.7354 0.0079 -0.5336 36665TIP3 H220059 9.113 3.909 21.113 -0.1267 -1.9560 -3.2394 36666TIP3 OH220060 9.559 5.419 3.212 0.3576 0.0541 -0.7677 36666TIP3 H120061 9.529 5.492 3.266 -0.5182 -0.2268 -0.8628 36666TIP3 H220062 9.617 5.460 3.147 1.4063 0.4009 0.3315 36667TIP3 OH220063 5.552 9.577 1.895 0.0676 -0.1438 -0.5441 36667TIP3 H120064 5.500 9.510 1.941 -0.5988 0.5177 -0.3198 36667TIP3 H220065 5.488 9.624 1.841 0.2080 1.4182 0.5883 36668TIP3 OH220066 6.370 4.877 19.542 0.5702 -0.5858 -0.1432 36668TIP3 H120067 6.407 4.789 19.533 0.4006 -0.9581 2.2181 36668TIP3 H220068 6.447 4.934 19.547 0.7344 -0.8217 0.1100 36669TIP3 OH220069 1.324 0.589 19.358 -0.6401 0.2792 0.1493 36669TIP3 H120070 1.236 0.560 19.336 -0.4098 0.3849 -1.0204 36669TIP3 H220071 1.381 0.523 19.317 -0.1619 0.9659 -0.3034 36670TIP3 OH220072 1.696 10.334 21.126 -0.1072 0.2306 -0.5742 36670TIP3 H120073 1.641 10.259 21.105 -0.3202 0.4396 -0.7750 36670TIP3 H220074 1.785 10.301 21.118 -0.1963 0.0545 -0.8702 36671TIP3 OH220075 10.699 9.720 20.104 -0.3072 -0.3590 -0.4242 36671TIP3 H120076 10.698 9.770 20.185 -1.1647 -0.8717 -0.1071 36671TIP3 H220077 10.704 9.786 20.035 -0.0434 0.0990 0.0333 36672TIP3 OH220078 6.962 10.834 0.978 -0.4305 -0.2613 0.0118 36672TIP3 H120079 6.989 10.822 1.069 -0.1294 0.8313 0.0929 36672TIP3 H220080 6.961 10.929 0.966 1.1740 -0.3743 -1.5924 36673TIP3 OH220081 2.238 2.423 1.105 -0.1540 -0.4910 -0.2125 36673TIP3 H120082 2.324 2.382 1.101 -0.2832 -0.7952 0.0613 36673TIP3 H220083 2.239 2.473 1.187 0.0380 0.1369 -0.5938 36674TIP3 OH220084 4.370 3.449 20.540 -0.2751 0.1893 0.5710 36674TIP3 H120085 4.339 3.539 20.543 0.4969 0.4766 0.0173 36674TIP3 H220086 4.322 3.409 20.468 -5.3113 -1.6724 4.3098 36675TIP3 OH220087 0.118 3.078 21.340 -0.1256 0.1483 0.4268 36675TIP3 H120088 0.127 3.059 21.246 0.1526 1.1885 0.2226 36675TIP3 H220089 0.097 3.172 21.343 -2.7046 -0.3893 1.2899 36676TIP3 OH220090 8.901 0.715 19.181 -0.2349 -0.0630 -0.0428 36676TIP3 H120091 8.934 0.724 19.091 -1.0254 -1.9739 -0.5706 36676TIP3 H220092 8.830 0.651 19.174 1.4092 -2.3051 2.3510 36677TIP3 OH220093 1.794 5.821 21.624 0.4455 -0.7771 -0.5540 36677TIP3 H120094 1.873 5.771 21.642 0.8131 0.4194 1.5062 36677TIP3 H220095 1.741 5.810 21.703 0.4690 1.8740 -0.0948 36678TIP3 OH220096 10.766 3.092 0.459 0.1934 0.0744 0.0798 36678TIP3 H120097 10.804 3.064 0.543 -0.9104 -1.7165 0.0150 36678TIP3 H220098 10.840 3.131 0.412 0.6357 2.2147 2.2741 36679TIP3 OH220099 1.172 9.960 18.469 0.3618 -0.3306 -0.8798 36679TIP3 H120100 1.144 10.039 18.422 1.8635 0.5463 -0.3590 36679TIP3 H220101 1.264 9.949 18.446 0.9537 -0.2828 1.2379 36680TIP3 OH220102 1.013 8.559 19.336 0.2610 0.0034 -0.3142 36680TIP3 H120103 1.052 8.511 19.263 -0.9002 -0.5456 -0.5900 36680TIP3 H220104 1.012 8.496 19.408 -1.5753 -0.5563 -0.7720 36681TIP3 OH220105 10.904 1.853 20.876 0.3222 0.1511 -0.3041 36681TIP3 H120106 10.905 1.928 20.936 -1.8092 -0.5816 0.7198 36681TIP3 H220107 10.876 1.779 20.930 0.7554 -1.0565 -1.6790 36682TIP3 OH220108 7.302 6.184 22.475 -0.3148 -0.1221 -0.4795 36682TIP3 H120109 7.384 6.153 22.513 -1.1598 -2.0496 -0.1268 36682TIP3 H220110 7.234 6.135 22.521 -1.5617 0.1313 -1.9834 36683TIP3 OH220111 8.396 6.835 22.276 -0.3156 -0.0867 0.0764 36683TIP3 H120112 8.356 6.769 22.219 -1.7222 -1.0305 2.0360 36683TIP3 H220113 8.347 6.916 22.257 0.3102 0.0337 -1.1486 36684TIP3 OH220114 10.685 0.128 19.334 -0.3213 0.3438 0.5229 36684TIP3 H120115 10.674 0.169 19.249 -1.6446 -0.2061 0.4127 36684TIP3 H220116 10.763 0.073 19.324 0.4091 1.4206 0.1425 36685TIP3 OH220117 4.749 5.936 18.895 0.9842 0.1913 0.2447 36685TIP3 H120118 4.768 5.847 18.924 0.3625 0.1723 0.6087 36685TIP3 H220119 4.833 5.982 18.900 1.3300 -0.3974 -0.0415 36686TIP3 OH220120 1.466 5.585 20.562 -0.5016 -0.0586 -0.2319 36686TIP3 H120121 1.522 5.630 20.498 -0.3142 -0.6307 -0.4745 36686TIP3 H220122 1.428 5.512 20.513 -0.6077 -0.3128 0.2318 36687TIP3 OH220123 0.497 3.928 3.181 -0.3438 0.0051 -0.2069 36687TIP3 H120124 0.511 3.918 3.276 1.9458 0.6616 -0.4241 36687TIP3 H220125 0.506 3.839 3.146 -0.8010 -0.1810 0.1304 36688TIP3 OH220126 10.824 6.007 18.932 0.1082 -0.5596 -0.0188 36688TIP3 H120127 10.842 6.082 18.875 -0.1883 -1.0263 -0.7469 36688TIP3 H220128 10.869 6.027 19.014 -0.4429 0.6745 -0.0024 36689TIP3 OH220129 6.680 6.436 1.063 0.2875 0.1933 -0.0153 36689TIP3 H120130 6.610 6.486 1.105 0.1673 -0.2190 0.2782 36689TIP3 H220131 6.634 6.377 1.002 0.3935 0.0698 0.0243 36690TIP3 OH220132 1.283 4.236 20.025 -0.5008 0.0241 0.4818 36690TIP3 H120133 1.317 4.307 19.971 2.3204 -1.3895 0.2036 36690TIP3 H220134 1.300 4.264 20.115 -0.2969 0.1239 0.4119 36691TIP3 OH220135 10.155 6.560 1.875 0.4891 -0.3884 0.3711 36691TIP3 H120136 10.235 6.564 1.823 -0.6855 -0.8556 -1.5599 36691TIP3 H220137 10.133 6.467 1.878 -1.0458 -0.1150 -0.9096 36692TIP3 OH220138 3.234 7.539 1.994 -0.7508 0.0852 -0.2367 36692TIP3 H120139 3.175 7.541 1.918 -0.2442 -1.1427 -0.6870 36692TIP3 H220140 3.211 7.458 2.039 -0.6221 0.5047 0.5979 36693TIP3 OH220141 10.166 0.540 21.365 0.8965 0.6208 -0.0094 36693TIP3 H120142 10.239 0.601 21.356 0.5197 1.2269 0.8382 36693TIP3 H220143 10.191 0.483 21.438 0.7419 0.5102 -0.0442 36694TIP3 OH220144 7.347 10.914 2.756 0.2894 -0.1806 -0.6596 36694TIP3 H120145 7.404 10.838 2.749 -0.5162 -1.2266 2.5218 36694TIP3 H220146 7.268 10.890 2.707 0.3675 -1.0538 -0.3646 36695TIP3 OH220147 2.580 11.199 21.254 -0.1125 -0.1975 0.7015 36695TIP3 H120148 2.517 11.207 21.325 -0.0120 2.3757 0.6000 36695TIP3 H220149 2.587 11.105 21.238 -1.6387 -0.7177 2.7200 36696TIP3 OH220150 10.828 1.499 19.777 -0.0251 0.5399 -0.2536 36696TIP3 H120151 10.804 1.489 19.869 1.9168 0.0781 0.2427 36696TIP3 H220152 10.859 1.590 19.771 -2.8068 1.5448 -1.1668 36697TIP3 OH220153 6.050 10.617 21.343 0.1805 -0.7182 0.1244 36697TIP3 H120154 6.107 10.689 21.373 -0.9403 -1.0322 3.3617 36697TIP3 H220155 6.080 10.541 21.393 0.6522 -2.3479 -2.4829 36698TIP3 OH220156 0.348 5.694 2.330 0.5053 0.2941 0.0367 36698TIP3 H120157 0.337 5.604 2.361 2.8753 -0.3020 -0.6557 36698TIP3 H220158 0.369 5.744 2.409 3.1527 -0.5859 -0.0071 36699TIP3 OH220159 4.018 3.539 20.397 0.4617 0.4806 0.0072 36699TIP3 H120160 4.106 3.525 20.362 -0.3882 -0.5350 -1.8709 36699TIP3 H220161 3.993 3.626 20.366 -0.1632 -0.2869 -1.7837 36700TIP3 OH220162 10.405 9.754 21.314 0.3399 0.5273 0.3769 36700TIP3 H120163 10.362 9.679 21.353 -0.1503 0.2071 -0.7472 36700TIP3 H220164 10.467 9.717 21.252 0.0521 1.0423 -0.2316 36701TIP3 OH220165 8.377 1.529 3.422 0.1035 -0.3395 0.5795 36701TIP3 H120166 8.345 1.513 3.511 0.6270 1.8718 1.2208 36701TIP3 H220167 8.298 1.537 3.369 -0.2222 -1.3728 0.8811 36702TIP3 OH220168 2.894 0.407 19.069 -0.0484 0.1129 -0.4457 36702TIP3 H120169 2.805 0.418 19.037 0.2171 -0.3404 -1.3638 36702TIP3 H220170 2.899 0.315 19.095 0.2757 0.0232 -0.8124 36703TIP3 OH220171 3.110 4.320 3.061 0.2654 -0.1056 0.6360 36703TIP3 H120172 3.178 4.293 2.999 0.2666 1.2033 0.0273 36703TIP3 H220173 3.028 4.303 3.016 0.2523 3.4981 -1.0752 36704TIP3 OH220174 9.830 9.496 1.532 -0.3676 0.1736 -0.2085 36704TIP3 H120175 9.849 9.552 1.607 -1.1914 1.3171 -0.8163 36704TIP3 H220176 9.898 9.517 1.468 0.0543 -0.4517 0.0265 36705TIP3 OH220177 0.609 1.937 0.146 0.1371 -0.5943 0.8790 36705TIP3 H120178 0.638 2.023 0.118 0.5180 -0.3294 2.0293 36705TIP3 H220179 0.587 1.891 0.065 -0.7361 0.8113 0.2970 36706TIP3 OH220180 2.798 1.497 20.841 0.1046 -0.8692 0.2048 36706TIP3 H120181 2.869 1.436 20.821 -1.2790 -2.6438 0.4359 36706TIP3 H220182 2.757 1.514 20.756 1.1720 0.7529 -0.0534 36707TIP3 OH220183 3.362 8.348 3.201 0.1302 0.3381 0.4341 36707TIP3 H120184 3.376 8.422 3.142 -1.8126 1.0100 0.7382 36707TIP3 H220185 3.296 8.294 3.158 0.6495 -0.5953 0.7767 36708TIP3 OH220186 7.221 4.120 3.328 0.2333 -0.0014 0.7873 36708TIP3 H120187 7.287 4.125 3.398 -2.2435 1.8858 3.2368 36708TIP3 H220188 7.240 4.194 3.271 -0.1721 1.0667 1.9790 36709TIP3 OH220189 2.187 2.095 2.766 0.7855 0.4840 -0.0099 36709TIP3 H120190 2.108 2.071 2.815 1.1219 2.5311 1.6579 36709TIP3 H220191 2.163 2.175 2.720 0.7035 -1.0198 -2.7993 36710TIP3 OH220192 10.745 1.077 21.119 -0.4540 0.4278 -0.2496 36710TIP3 H120193 10.794 0.996 21.101 -1.3796 -0.2539 0.2075 36710TIP3 H220194 10.731 1.076 21.213 1.3152 2.2022 0.0955 36711TIP3 OH220195 1.283 3.965 20.995 -0.3786 0.1863 -0.1797 36711TIP3 H120196 1.283 3.923 21.081 -1.9191 -0.0659 -0.2753 36711TIP3 H220197 1.360 3.930 20.951 0.6338 0.5868 1.2084 36712TIP3 OH220198 1.341 7.545 19.139 0.0864 -0.2938 0.0294 36712TIP3 H120199 1.359 7.605 19.067 -0.4816 1.4047 1.2355 36712TIP3 H220200 1.372 7.591 19.217 1.2975 -2.3601 0.8295 36713TIP3 OH220201 2.154 5.019 19.732 -0.4519 0.1530 -0.3279 36713TIP3 H120202 2.086 5.022 19.800 0.5152 -0.0398 0.6682 36713TIP3 H220203 2.212 5.092 19.753 -0.2115 0.1669 -1.0292 36714TIP3 OH220204 5.960 6.307 1.033 -0.0762 -0.5495 0.0106 36714TIP3 H120205 5.883 6.313 1.090 0.4233 -0.0405 0.6473 36714TIP3 H220206 6.029 6.353 1.081 0.8511 -1.7151 -0.1824 36715TIP3 OH220207 4.156 9.441 21.509 0.1185 0.4671 -0.5152 36715TIP3 H120208 4.105 9.441 21.590 -0.5449 -0.2065 -0.9191 36715TIP3 H220209 4.116 9.509 21.455 2.0213 2.5803 0.5703 36716TIP3 OH220210 8.179 10.852 21.607 -0.1568 0.4447 -0.1808 36716TIP3 H120211 8.139 10.862 21.694 0.3298 -1.4384 0.3035 36716TIP3 H220212 8.119 10.793 21.560 0.0754 0.6905 -0.7949 36717TIP3 OH220213 9.644 1.182 20.374 -0.0076 -0.0723 0.4271 36717TIP3 H120214 9.621 1.232 20.296 0.9063 1.7440 1.2828 36717TIP3 H220215 9.563 1.178 20.425 0.1577 1.4817 0.8399 36718TIP3 OH220216 2.168 4.918 21.947 -0.5478 -0.0430 -0.0740 36718TIP3 H120217 2.143 4.982 22.013 2.9115 -0.1633 1.6080 36718TIP3 H220218 2.190 4.839 21.997 0.3099 -0.7878 -1.5428 36719TIP3 OH220219 0.823 9.702 20.334 -0.0939 0.1259 -0.1788 36719TIP3 H120220 0.886 9.769 20.358 0.0729 0.0537 -0.4073 36719TIP3 H220221 0.837 9.631 20.397 -0.6707 0.5459 0.4276 36720TIP3 OH220222 0.540 1.162 20.496 -0.2664 0.3544 -0.6668 36720TIP3 H120223 0.472 1.173 20.562 0.2552 2.5317 -0.4134 36720TIP3 H220224 0.532 1.071 20.468 -3.4216 0.5578 -0.8009 36721TIP3 OH220225 9.315 2.947 20.646 0.4722 0.0606 -0.2272 36721TIP3 H120226 9.247 2.904 20.698 1.3574 -1.1072 0.0113 36721TIP3 H220227 9.397 2.930 20.694 1.1274 0.1436 -1.2765 36722TIP3 OH220228 0.077 6.131 20.789 -0.1041 0.0520 -0.1018 36722TIP3 H120229 0.015 6.203 20.791 1.4721 1.4628 -0.1495 36722TIP3 H220230 0.048 6.072 20.859 -2.1760 0.0109 -0.9183 36723TIP3 OH220231 11.411 3.335 1.483 -0.0846 0.6264 0.3776 36723TIP3 H120232 11.387 3.428 1.483 -0.7994 0.4490 0.3777 36723TIP3 H220233 11.349 3.295 1.423 -1.8919 -0.3696 2.7353 36724TIP3 OH220234 5.317 9.255 19.799 -0.8531 0.2498 -0.5394 36724TIP3 H120235 5.369 9.253 19.879 0.4778 -1.6328 -1.3638 36724TIP3 H220236 5.227 9.264 19.829 -0.5155 -1.6423 1.2987 36725TIP3 OH220237 2.531 5.001 1.728 0.4386 -0.3281 0.6754 36725TIP3 H120238 2.452 4.996 1.782 -0.6441 2.7400 -0.4587 36725TIP3 H220239 2.502 4.975 1.641 0.5783 1.0529 0.1982 36726TIP3 OH220240 1.016 5.716 22.090 -0.2217 0.4514 -0.3626 36726TIP3 H120241 1.013 5.790 22.030 1.1282 -1.0547 -2.4204 36726TIP3 H220242 1.066 5.649 22.043 -1.4575 -1.8218 1.3612 36727TIP3 OH220243 10.808 4.463 3.543 -0.4837 -0.0217 -0.0302 36727TIP3 H120244 10.757 4.510 3.477 -1.0378 2.2563 1.8798 36727TIP3 H220245 10.745 4.441 3.611 0.1728 -1.8547 0.0567 36728TIP3 OH220246 2.161 3.911 18.308 0.1329 -0.1222 -0.1236 36728TIP3 H120247 2.247 3.870 18.318 0.6665 0.9143 -0.4049 36728TIP3 H220248 2.100 3.849 18.349 1.1247 -0.3886 0.9873 36729TIP3 OH220249 7.140 3.923 20.475 -0.5940 0.0562 0.4403 36729TIP3 H120250 7.192 4.002 20.462 0.3114 -0.3602 1.3310 36729TIP3 H220251 7.094 3.910 20.392 1.2035 0.1090 -0.6211 36730TIP3 OH220252 7.310 7.494 21.781 -0.1581 1.0923 -0.0954 36730TIP3 H120253 7.401 7.467 21.768 -0.6186 -0.3110 -0.6363 36730TIP3 H220254 7.283 7.450 21.862 -0.6538 0.6496 -0.4933 36731TIP3 OH220255 9.256 0.123 22.159 0.0252 -0.5827 -0.4167 36731TIP3 H120256 9.223 0.211 22.173 0.5627 -0.3401 -0.6381 36731TIP3 H220257 9.179 0.072 22.133 -0.0181 0.1940 -1.9245 36732TIP3 OH220258 10.643 3.452 22.276 -0.1069 0.3122 0.8160 36732TIP3 H120259 10.617 3.450 22.368 0.7583 -1.7104 1.0718 36732TIP3 H220260 10.604 3.373 22.238 1.0337 0.1663 -0.1126 36733TIP3 OH220261 8.793 9.234 20.893 0.5958 -0.1839 0.0280 36733TIP3 H120262 8.845 9.310 20.869 0.5483 -0.6944 -1.8503 36733TIP3 H220263 8.710 9.270 20.924 1.0556 0.5565 0.4238 36734TIP3 OH220264 6.572 1.200 21.716 -0.5957 -0.1015 0.0966 36734TIP3 H120265 6.567 1.246 21.632 -1.8189 3.1432 1.7692 36734TIP3 H220266 6.662 1.212 21.745 -0.7715 0.8173 0.2765 36735TIP3 OH220267 6.492 5.747 3.999 -0.2552 0.3029 -0.3589 36735TIP3 H120268 6.416 5.697 3.970 0.3444 -1.5670 1.0679 36735TIP3 H220269 6.462 5.794 4.077 -0.2692 0.5291 -0.5007 36736TIP3 OH220270 8.731 5.405 1.118 -0.8659 -0.4253 -0.4007 36736TIP3 H120271 8.728 5.386 1.024 1.7978 2.0730 -1.1042 36736TIP3 H220272 8.807 5.356 1.150 0.9860 2.1692 -0.5681 36737TIP3 OH220273 3.288 8.494 21.236 -0.1242 0.0309 -0.5446 36737TIP3 H120274 3.337 8.503 21.318 -2.2488 -0.2938 0.8443 36737TIP3 H220275 3.337 8.546 21.173 1.2368 0.8422 1.0931 36738TIP3 OH220276 0.907 10.215 19.602 -0.5791 0.1731 -0.2381 36738TIP3 H120277 0.934 10.125 19.580 1.2091 0.7905 -0.7840 36738TIP3 H220278 0.828 10.230 19.550 -0.2277 -0.7029 -1.0558 36739TIP3 OH220279 2.599 2.332 1.865 -0.4420 -0.0819 0.1701 36739TIP3 H120280 2.537 2.282 1.919 0.2486 -0.6932 0.4121 36739TIP3 H220281 2.642 2.267 1.810 0.3432 0.2591 0.3619 36740TIP3 OH220282 10.340 8.648 20.670 0.0108 -0.2819 -0.7945 36740TIP3 H120283 10.318 8.673 20.760 2.7093 0.0720 -0.1461 36740TIP3 H220284 10.394 8.720 20.637 0.1256 -0.9921 -2.2575 36741TIP3 OH220285 2.436 0.428 3.409 0.2164 -0.2582 0.2462 36741TIP3 H120286 2.514 0.479 3.432 0.6455 -0.7838 -0.0420 36741TIP3 H220287 2.430 0.361 3.477 0.9741 -1.2552 -0.6396 36742TIP3 OH220288 3.425 7.257 20.151 0.0574 -0.2887 -0.1920 36742TIP3 H120289 3.468 7.329 20.198 -0.6689 0.1375 -0.1779 36742TIP3 H220290 3.492 7.225 20.090 0.0496 1.0991 -0.9620 36743TIP3 OH220291 0.205 6.169 22.033 -0.4488 0.0412 -0.3859 36743TIP3 H120292 0.253 6.247 22.059 1.0862 -0.4216 -1.6937 36743TIP3 H220293 0.154 6.197 21.957 2.2477 -0.7836 -2.6728 36744TIP3 OH220294 0.173 0.849 19.389 -0.3440 0.5094 0.0303 36744TIP3 H120295 0.140 0.759 19.389 2.0015 -0.4283 -0.2091 36744TIP3 H220296 0.118 0.894 19.325 -1.4862 -0.7825 0.0547 36745TIP3 OH220297 7.831 3.665 18.842 -0.2143 0.3262 0.2099 36745TIP3 H120298 7.899 3.598 18.835 0.2483 0.9600 -2.1186 36745TIP3 H220299 7.753 3.622 18.807 -0.6426 0.1452 1.3316 36746TIP3 OH220300 4.267 1.444 1.239 0.1145 -0.1438 0.3200 36746TIP3 H120301 4.362 1.438 1.234 0.0662 0.0596 -2.3424 36746TIP3 H220302 4.250 1.538 1.253 0.2899 -0.0698 0.0388 36747TIP3 OH220303 2.072 3.129 21.814 -1.1898 -0.5398 -0.0834 36747TIP3 H120304 2.085 3.041 21.778 -1.0101 -0.4340 -0.2787 36747TIP3 H220305 2.058 3.115 21.908 -0.2483 -0.7047 0.0356 36748TIP3 OH220306 11.019 0.875 18.382 -0.0449 0.4941 0.2715 36748TIP3 H120307 10.928 0.876 18.353 -0.1608 0.8045 0.6411 36748TIP3 H220308 11.032 0.788 18.420 -0.2268 0.5071 0.3588 36749TIP3 OH220309 8.471 2.755 22.443 -0.2700 -0.3720 0.3476 36749TIP3 H120310 8.492 2.811 22.369 1.4828 0.3040 1.2710 36749TIP3 H220311 8.383 2.723 22.426 -0.1718 0.2904 -1.6679 36750TIP3 OH220312 3.522 4.882 2.531 -0.1951 0.1919 0.2392 36750TIP3 H120313 3.574 4.937 2.472 -0.4771 -1.6281 -1.8394 36750TIP3 H220314 3.489 4.812 2.475 0.3516 -2.2473 2.7719 36751TIP3 OH220315 4.557 6.441 19.374 0.4312 0.1836 -0.0594 36751TIP3 H120316 4.580 6.373 19.438 0.6092 1.3092 1.1284 36751TIP3 H220317 4.488 6.402 19.321 -0.6341 -0.4037 1.6457 36752TIP3 OH220318 10.389 11.113 2.860 -0.1978 0.6255 -0.2345 36752TIP3 H120319 10.444 11.103 2.938 0.3320 1.9040 -0.4184 36752TIP3 H220320 10.386 11.026 2.822 0.2786 0.1682 0.7231 36753TIP3 OH220321 4.402 10.220 0.464 0.0112 -0.1046 0.2061 36753TIP3 H120322 4.362 10.133 0.463 -0.3963 0.0768 -0.5627 36753TIP3 H220323 4.352 10.270 0.399 -1.5616 1.5383 2.5197 36754TIP3 OH220324 8.806 1.590 19.603 -0.2084 -0.1423 -0.1853 36754TIP3 H120325 8.719 1.552 19.588 -0.5408 -0.3250 1.8382 36754TIP3 H220326 8.800 1.678 19.567 -0.2089 -1.1472 -2.7944 36755TIP3 OH220327 0.586 5.125 3.260 -0.0600 0.0997 -0.1175 36755TIP3 H120328 0.549 5.149 3.344 -0.2098 -1.4381 0.2801 36755TIP3 H220329 0.648 5.195 3.240 -1.3239 1.4033 0.3994 36756TIP3 OH220330 1.546 4.063 20.388 0.0110 -0.1514 0.3008 36756TIP3 H120331 1.552 3.997 20.318 -2.5328 1.3374 -1.4794 36756TIP3 H220332 1.469 4.036 20.439 -0.3161 0.7626 0.3015 36757TIP3 OH220333 1.481 4.187 18.315 0.4696 0.2449 -0.4146 36757TIP3 H120334 1.530 4.240 18.379 0.8143 1.5453 -1.6827 36757TIP3 H220335 1.439 4.252 18.259 -1.3271 -0.8709 -0.4104 36758TIP3 OH220336 9.723 4.312 19.552 -0.2585 -0.1665 0.1700 36758TIP3 H120337 9.736 4.333 19.644 -2.7709 -0.7677 0.7591 36758TIP3 H220338 9.726 4.216 19.549 0.7174 -0.1291 -0.5733 36759TIP3 OH220339 10.747 9.094 0.865 0.7478 0.3918 -0.0258 36759TIP3 H120340 10.776 9.120 0.952 1.4525 0.5078 -0.2882 36759TIP3 H220341 10.652 9.105 0.867 0.6995 -0.1450 0.9003 36760TIP3 OH220342 0.528 5.453 20.524 -0.3128 -0.1526 -0.1821 36760TIP3 H120343 0.500 5.446 20.615 0.3444 -0.2500 0.0159 36760TIP3 H220344 0.604 5.511 20.527 -0.4472 0.0589 -0.7065 36761TIP3 OH220345 0.020 0.123 21.735 0.0392 0.0631 -0.1457 36761TIP3 H120346 0.042 0.120 21.642 0.0055 0.3722 -0.1659 36761TIP3 H220347 0.105 0.123 21.779 0.0860 0.9316 -0.2150 36762TIP3 OH220348 1.179 11.259 1.703 0.1899 -0.3507 0.1318 36762TIP3 H120349 1.179 11.331 1.641 1.1603 0.6581 1.2409 36762TIP3 H220350 1.186 11.180 1.649 0.8333 0.4829 -1.0437 36763TIP3 OH220351 2.704 11.284 3.087 0.1342 -0.3225 -0.1625 36763TIP3 H120352 2.702 11.200 3.133 -1.1558 -0.5163 -0.5156 36763TIP3 H220353 2.784 11.327 3.118 -0.1750 -0.8560 1.5022 36764TIP3 OH220354 11.501 8.989 21.565 0.1671 -0.0278 -0.1374 36764TIP3 H120355 11.578 9.005 21.619 1.3061 -0.7792 -1.4699 36764TIP3 H220356 11.472 9.076 21.538 0.8138 0.2495 0.0400 36765TIP3 OH220357 8.743 7.312 20.940 -0.8146 0.6786 -0.0447 36765TIP3 H120358 8.818 7.318 20.881 -0.6816 -0.4295 -0.0008 36765TIP3 H220359 8.686 7.385 20.915 -0.1592 0.9687 -0.6899 36766TIP3 OH220360 9.694 7.779 2.498 0.1953 -0.3384 0.5038 36766TIP3 H120361 9.633 7.846 2.468 -1.8589 -1.0519 2.7773 36766TIP3 H220362 9.690 7.711 2.430 1.1800 1.0945 -1.0766 36767TIP3 OH220363 8.403 4.697 0.581 0.0202 0.2204 -0.2694 36767TIP3 H120364 8.399 4.757 0.507 1.0588 0.2032 -0.3566 36767TIP3 H220365 8.433 4.614 0.543 -0.2155 -0.0144 0.0476 36768TIP3 OH220366 4.147 3.419 3.468 -0.2610 0.0730 0.2515 36768TIP3 H120367 4.136 3.355 3.398 -0.9374 -0.0590 0.4756 36768TIP3 H220368 4.147 3.504 3.423 -0.1122 -0.0420 0.0348 36769TIP3 OH220369 4.089 2.155 19.372 0.2747 -0.0817 0.2664 36769TIP3 H120370 4.071 2.140 19.279 0.3593 -1.0199 0.3930 36769TIP3 H220371 4.185 2.154 19.379 0.2529 -0.8785 0.4950 36770TIP3 OH220372 4.593 9.727 20.060 -0.7776 -0.4524 -0.4402 36770TIP3 H120373 4.685 9.751 20.051 -1.0228 0.1661 -1.4996 36770TIP3 H220374 4.574 9.738 20.153 -0.2507 1.1252 -0.4997 36771TIP3 OH220375 1.989 9.482 21.747 0.2481 0.0414 0.3007 36771TIP3 H120376 2.058 9.436 21.795 0.7945 0.0715 -0.4207 36771TIP3 H220377 1.976 9.428 21.668 -0.1040 0.3805 0.1248 36772TIP3 OH220378 9.164 6.720 0.793 -0.6765 -0.0136 -0.0083 36772TIP3 H120379 9.169 6.762 0.878 0.0495 -1.5344 0.7479 36772TIP3 H220380 9.163 6.792 0.730 -0.0863 1.1144 1.2333 36773TIP3 OH220381 9.089 7.225 0.201 0.4365 -0.8178 -0.1735 36773TIP3 H120382 9.022 7.272 0.152 2.4606 0.5819 -1.8028 36773TIP3 H220383 9.092 7.267 0.286 -2.0912 -2.2761 0.7333 36774TIP3 OH220384 9.986 8.618 21.282 0.6044 0.3742 -0.0321 36774TIP3 H120385 9.954 8.694 21.332 -1.2454 -0.5480 0.2948 36774TIP3 H220386 9.911 8.558 21.281 1.5699 -0.8618 -1.4695 36775TIP3 OH220387 2.901 6.187 0.521 -0.2588 0.4357 -0.0857 36775TIP3 H120388 2.973 6.131 0.548 0.8705 1.9743 0.2552 36775TIP3 H220389 2.868 6.224 0.603 0.8159 2.3419 -0.4608 36776TIP3 OH220390 5.196 10.792 19.506 -0.3423 -0.9103 0.4332 36776TIP3 H120391 5.242 10.713 19.536 1.5743 0.7644 2.2885 36776TIP3 H220392 5.144 10.818 19.582 0.3310 0.4709 0.4422 36777TIP3 OH220393 4.225 7.050 22.274 -0.4067 0.0952 -0.0327 36777TIP3 H120394 4.150 7.045 22.334 -0.0091 -0.5847 0.4203 36777TIP3 H220395 4.221 6.969 22.223 0.8210 -0.6564 0.9910 36778TIP3 OH220396 11.424 4.406 19.151 0.3661 0.2106 0.0121 36778TIP3 H120397 11.397 4.473 19.088 0.5167 -0.9466 -1.3249 36778TIP3 H220398 11.476 4.343 19.100 0.4661 -0.7888 1.2772 36779TIP3 OH220399 3.863 2.539 3.438 -0.1416 0.5271 -0.3760 36779TIP3 H120400 3.785 2.592 3.424 0.3644 2.4127 2.7665 36779TIP3 H220401 3.848 2.496 3.522 1.4941 -0.3972 -0.5241 36780TIP3 OH220402 5.009 3.076 18.880 -0.4367 0.3089 0.2521 36780TIP3 H120403 5.094 3.118 18.891 0.1673 -0.3053 -1.6098 36780TIP3 H220404 5.029 2.991 18.840 -1.9364 0.4102 -0.8163 36781TIP3 OH220405 9.789 4.361 0.670 -0.2699 0.1577 0.6138 36781TIP3 H120406 9.882 4.349 0.686 0.0509 0.9409 -0.5284 36781TIP3 H220407 9.755 4.395 0.753 0.3634 -0.5886 1.1868 36782TIP3 OH220408 8.394 10.340 3.747 -0.8655 -0.1471 -0.2363 36782TIP3 H120409 8.306 10.336 3.711 -1.1228 0.3328 0.3131 36782TIP3 H220410 8.447 10.286 3.689 -1.4836 -0.2784 -0.6833 36783TIP3 OH220411 9.563 9.656 21.202 -0.5115 -0.3582 -0.1216 36783TIP3 H120412 9.542 9.666 21.109 0.1134 1.3416 -0.1109 36783TIP3 H220413 9.478 9.655 21.246 -0.9085 -2.8581 -0.7943 36784TIP3 OH220414 1.842 3.380 21.757 -0.2291 -0.1853 0.6401 36784TIP3 H120415 1.794 3.372 21.839 0.1105 1.1238 0.9953 36784TIP3 H220416 1.930 3.348 21.778 -0.4880 -1.0502 0.4306 36785TIP3 OH220417 1.259 3.354 21.063 -0.0414 0.1525 1.1519 36785TIP3 H120418 1.244 3.391 20.976 -0.9073 -1.0633 0.7511 36785TIP3 H220419 1.352 3.329 21.062 0.2511 1.1915 1.0140 36786TIP3 OH220420 2.084 4.065 0.448 0.1671 0.2105 0.0626 36786TIP3 H120421 2.168 4.085 0.407 -0.4083 -1.5203 -2.1511 36786TIP3 H220422 2.025 4.133 0.415 -0.1463 -0.8142 -1.6136 36787TIP3 OH220423 1.298 10.336 3.523 -0.3192 0.0164 0.6424 36787TIP3 H120424 1.229 10.401 3.531 1.7137 2.4656 -0.4359 36787TIP3 H220425 1.254 10.261 3.482 -2.2900 1.5730 -0.3099 36788TIP3 OH220426 5.921 3.915 21.709 0.0560 0.3089 0.4994 36788TIP3 H120427 6.011 3.911 21.676 0.2701 1.1145 0.9552 36788TIP3 H220428 5.873 3.852 21.656 0.2211 2.0316 -1.8236 36789TIP3 OH220429 0.209 8.175 1.238 -0.3123 0.1430 -0.1988 36789TIP3 H120430 0.299 8.153 1.264 -0.5784 0.0051 0.6484 36789TIP3 H220431 0.186 8.109 1.174 -0.4011 -0.8793 0.8485 36790TIP3 OH220432 7.842 6.264 19.343 0.4080 0.1796 -0.0621 36790TIP3 H120433 7.889 6.346 19.327 3.0028 -0.5229 3.0531 36790TIP3 H220434 7.790 6.281 19.421 -1.0209 -0.4698 -0.8332 36791TIP3 OH220435 5.498 2.443 2.811 -0.5218 -0.0263 0.2185 36791TIP3 H120436 5.500 2.493 2.893 -3.0693 0.3898 0.0987 36791TIP3 H220437 5.537 2.501 2.746 -0.0015 0.2999 0.8157 36792TIP3 OH220438 1.870 4.002 2.052 0.0259 -0.0348 -0.5189 36792TIP3 H120439 1.921 3.970 2.126 0.5670 -0.6848 -1.1538 36792TIP3 H220440 1.933 4.053 2.000 0.0204 -0.7622 -1.2570 36793TIP3 OH220441 4.231 9.862 0.282 0.6044 -0.0963 0.0119 36793TIP3 H120442 4.259 9.945 0.243 -1.6613 0.7122 -0.0158 36793TIP3 H220443 4.169 9.887 0.350 1.8280 -1.6841 1.8212 36794TIP3 OH220444 1.901 8.463 18.812 -0.5102 -0.4329 0.4574 36794TIP3 H120445 1.859 8.501 18.735 0.0314 -1.2257 -0.2480 36794TIP3 H220446 1.898 8.532 18.878 -0.1355 0.5903 -0.5772 36795TIP3 OH220447 3.708 4.314 21.022 0.3502 0.3868 0.5472 36795TIP3 H120448 3.796 4.280 21.039 0.1393 -0.3339 0.2419 36795TIP3 H220449 3.658 4.237 20.994 -0.8690 0.4046 2.5037 36796TIP3 OH220450 0.336 2.246 20.485 -0.0029 0.0342 -0.2083 36796TIP3 H120451 0.393 2.231 20.561 -1.0906 -1.2649 0.3959 36796TIP3 H220452 0.357 2.174 20.426 -0.2539 0.1621 -0.4511 36797TIP3 OH220453 0.400 1.947 19.897 -0.0844 -0.2708 0.3339 36797TIP3 H120454 0.409 1.894 19.977 -0.1323 0.6841 0.9835 36797TIP3 H220455 0.477 2.004 19.897 -0.7819 0.6864 0.4313 36798TIP3 OH220456 4.985 10.799 21.704 0.1229 -0.1201 0.1498 36798TIP3 H120457 4.941 10.859 21.763 -1.0213 -1.3803 0.6332 36798TIP3 H220458 5.028 10.855 21.640 1.3249 1.2810 2.0882 36799TIP3 OH220459 9.734 10.899 20.510 0.6805 -0.3725 0.1655 36799TIP3 H120460 9.714 10.935 20.596 0.6320 2.0308 -0.7605 36799TIP3 H220461 9.662 10.839 20.491 0.2151 -0.2214 1.3894 36800TIP3 OH220462 6.173 1.843 21.226 -0.4785 0.6518 -0.0177 36800TIP3 H120463 6.130 1.776 21.280 0.4928 -0.0355 -0.0811 36800TIP3 H220464 6.229 1.890 21.287 -0.5638 0.8984 -0.1305 36801TIP3 OH220465 1.246 11.391 21.789 0.2610 0.5127 0.4018 36801TIP3 H120466 1.193 11.350 21.858 1.4598 0.4437 1.3091 36801TIP3 H220467 1.329 11.410 21.831 2.0709 -2.0353 -1.7195 36802TIP3 OH220468 3.478 5.514 19.747 -0.3688 -0.1499 0.0522 36802TIP3 H120469 3.407 5.528 19.684 0.0294 0.2031 -0.3207 36802TIP3 H220470 3.512 5.427 19.725 -0.4127 -0.1431 -0.0462 36803TIP3 OH220471 9.555 0.581 1.935 -0.3788 0.1103 -0.5832 36803TIP3 H120472 9.643 0.606 1.963 -1.3440 3.1607 0.0675 36803TIP3 H220473 9.505 0.574 2.016 -1.1718 0.2715 -1.0515 36804TIP3 OH220474 11.129 8.227 3.230 0.2472 0.5148 -0.2045 36804TIP3 H120475 11.189 8.258 3.162 0.2504 0.4779 -0.2181 36804TIP3 H220476 11.183 8.173 3.287 -0.3688 -1.9690 -1.8379 36805TIP3 OH220477 0.946 6.982 20.427 0.8551 0.3232 -0.3281 36805TIP3 H120478 0.932 7.070 20.391 0.5332 0.4060 -0.0085 36805TIP3 H220479 1.004 6.939 20.364 -0.3015 0.2197 -1.3573 36806TIP3 OH220480 3.565 4.727 22.023 -0.1073 -0.4951 0.3041 36806TIP3 H120481 3.555 4.743 22.117 1.0539 -0.0848 0.3783 36806TIP3 H220482 3.587 4.813 21.986 0.1831 -0.7906 -0.2250 36807TIP3 OH220483 7.301 10.275 0.857 0.8193 0.0622 0.7961 36807TIP3 H120484 7.293 10.367 0.832 -1.5565 -0.3749 -0.2572 36807TIP3 H220485 7.364 10.238 0.795 -0.5511 0.3228 -0.8068 36808TIP3 OH220486 9.325 5.383 20.028 0.0444 -0.3860 -0.2114 36808TIP3 H120487 9.293 5.312 19.972 0.9320 -1.1284 0.1964 36808TIP3 H220488 9.246 5.425 20.061 -0.5352 0.6438 -2.6904 36809TIP3 OH220489 7.521 9.989 18.606 -0.4244 -0.4647 -0.1594 36809TIP3 H120490 7.435 10.031 18.620 -0.5346 0.1581 -2.3346 36809TIP3 H220491 7.574 10.057 18.564 1.5040 -0.5381 1.9467 36810TIP3 OH220492 5.454 7.485 1.265 -0.0817 0.0240 -0.3700 36810TIP3 H120493 5.534 7.443 1.296 0.4142 1.2326 0.0401 36810TIP3 H220494 5.386 7.418 1.273 0.7803 -0.8475 -0.2296 36811TIP3 OH220495 8.831 5.685 20.655 -0.1796 -0.0429 0.2347 36811TIP3 H120496 8.834 5.774 20.692 -1.7941 0.5728 -1.0135 36811TIP3 H220497 8.885 5.690 20.576 -1.8947 0.4263 -0.9529 36812TIP3 OH220498 4.765 1.855 2.211 -0.1882 -0.5142 0.6632 36812TIP3 H120499 4.848 1.852 2.259 0.2848 -1.2249 -0.1633 36812TIP3 H220500 4.791 1.868 2.119 -1.0787 1.2757 0.6207 36813TIP3 OH220501 5.446 8.175 21.725 0.4278 -0.0488 0.5873 36813TIP3 H120502 5.372 8.141 21.675 1.3799 -0.6717 -0.4306 36813TIP3 H220503 5.434 8.270 21.725 -0.4874 -0.1504 0.6551 36814TIP3 OH220504 0.536 10.893 19.958 -0.3215 -0.8797 -0.2150 36814TIP3 H120505 0.548 10.957 19.888 -0.8391 -1.2956 -0.6972 36814TIP3 H220506 0.586 10.817 19.929 -0.1553 -0.8893 0.0926 36815TIP3 OH220507 2.148 6.138 21.072 0.8155 0.4073 0.0227 36815TIP3 H120508 2.121 6.053 21.037 -0.1464 0.1639 1.2719 36815TIP3 H220509 2.203 6.116 21.147 0.9132 0.8963 0.0991 36816TIP3 OH220510 1.422 5.419 18.711 -0.4816 -0.1627 -0.2930 36816TIP3 H120511 1.430 5.372 18.628 -1.0808 0.9323 -1.0038 36816TIP3 H220512 1.330 5.410 18.735 -0.1791 -1.0120 0.6043 36817TIP3 OH220513 10.275 1.300 18.359 -0.2338 0.1101 0.1438 36817TIP3 H120514 10.241 1.271 18.274 -2.0233 -0.5954 1.0516 36817TIP3 H220515 10.253 1.394 18.362 -2.9143 -0.4581 0.9862 36818TIP3 OH220516 9.120 11.256 22.103 0.3450 0.5249 -0.3330 36818TIP3 H120517 9.210 11.246 22.073 0.4224 -1.6882 0.4597 36818TIP3 H220518 9.086 11.167 22.108 -1.6877 1.2564 0.0478 36819TIP3 OH220519 3.719 0.341 0.089 -0.5724 -0.4335 -0.1179 36819TIP3 H120520 3.668 0.419 0.110 0.5417 0.0289 1.0687 36819TIP3 H220521 3.803 0.356 0.132 0.0227 -1.8429 -0.7306 36820TIP3 OH220522 1.826 2.898 18.489 -0.2540 0.2021 0.0508 36820TIP3 H120523 1.877 2.974 18.518 -1.1605 1.3428 -1.1873 36820TIP3 H220524 1.891 2.840 18.450 0.3984 0.5614 0.5706 36821TIP3 OH220525 3.912 6.327 19.107 0.0864 0.2495 0.3330 36821TIP3 H120526 3.922 6.295 19.196 -2.1085 -3.8599 -0.6591 36821TIP3 H220527 3.991 6.299 19.062 -0.5359 -1.2970 0.1556 36822TIP3 OH220528 8.382 1.926 19.079 -0.1698 -0.3075 -0.1997 36822TIP3 H120529 8.355 2.018 19.085 -0.1893 -0.2118 -1.5827 36822TIP3 H220530 8.342 1.894 18.998 0.4693 -1.3223 -0.1307 36823TIP3 OH220531 10.922 6.592 19.296 -0.3479 -0.2180 0.0339 36823TIP3 H120532 10.856 6.569 19.361 -0.8814 -0.0558 -0.4428 36823TIP3 H220533 11.005 6.588 19.344 -0.8518 1.3078 1.1037 36824TIP3 OH220534 3.168 9.495 1.403 -0.4915 -0.8429 -0.7729 36824TIP3 H120535 3.178 9.423 1.340 2.0928 0.9865 -2.6807 36824TIP3 H220536 3.258 9.519 1.425 -1.2195 -1.3555 3.8006 36825TIP3 OH220537 1.552 2.018 0.547 -0.1163 -0.0481 -0.7409 36825TIP3 H120538 1.504 2.029 0.464 0.0698 -1.9499 -1.1470 36825TIP3 H220539 1.601 2.100 0.557 -1.7569 1.0934 -1.4021 36826TIP3 OH220540 7.094 1.809 20.842 -0.0799 0.5427 0.3772 36826TIP3 H120541 7.131 1.860 20.914 -0.7670 1.0085 0.4161 36826TIP3 H220542 7.028 1.867 20.803 1.1583 0.8091 -1.4624 36827TIP3 OH220543 3.033 2.370 2.353 0.8924 0.7168 0.0052 36827TIP3 H120544 3.074 2.442 2.305 -0.9707 2.4770 0.9064 36827TIP3 H220545 2.939 2.389 2.349 0.4383 -0.9409 1.4420 36828TIP3 OH220546 10.714 10.412 3.508 -0.1563 0.5617 -0.1314 36828TIP3 H120547 10.652 10.484 3.499 0.7891 1.2447 -1.5024 36828TIP3 H220548 10.758 10.429 3.592 -0.7466 0.9218 0.1145 36829TIP3 OH220549 0.663 0.324 21.150 0.3966 -0.1633 0.3424 36829TIP3 H120550 0.735 0.361 21.098 0.4485 -1.7162 -0.7559 36829TIP3 H220551 0.690 0.234 21.168 -1.2153 -0.7467 0.0110 36830TIP3 OH220552 7.739 8.063 21.829 -0.3676 0.0417 -0.3803 36830TIP3 H120553 7.741 7.968 21.829 0.0633 0.0516 -0.5821 36830TIP3 H220554 7.737 8.087 21.922 -0.4583 -0.1600 -0.3306 36831TIP3 OH220555 4.115 10.849 20.172 -0.2403 -0.2780 -0.3108 36831TIP3 H120556 4.032 10.807 20.152 -0.7210 -0.7708 2.3652 36831TIP3 H220557 4.090 10.926 20.224 0.9567 -1.1801 1.7193 36832TIP3 OH220558 7.032 6.385 19.615 0.2873 0.2025 0.5270 36832TIP3 H120559 6.973 6.348 19.549 1.1613 1.0146 -0.7551 36832TIP3 H220560 7.062 6.467 19.577 2.3728 -0.2575 1.0607 36833TIP3 OH220561 2.021 5.346 0.335 -0.6810 -0.6477 0.0106 36833TIP3 H120562 1.938 5.320 0.375 -0.6787 0.4236 0.7433 36833TIP3 H220563 2.000 5.424 0.284 0.0040 0.0757 0.8084 36834TIP3 OH220564 0.837 1.839 3.670 -0.4090 -1.1121 0.0826 36834TIP3 H120565 0.744 1.854 3.687 -0.5614 -1.2047 -0.6486 36834TIP3 H220566 0.878 1.844 3.756 -1.1450 -1.4601 0.4583 36835TIP3 OH220567 1.497 7.085 21.789 -0.2581 0.1652 0.0751 36835TIP3 H120568 1.402 7.085 21.780 -0.1660 -0.4904 -1.0261 36835TIP3 H220569 1.529 7.051 21.706 0.9134 -0.2899 0.6902 36836TIP3 OH220570 8.627 10.464 20.565 0.2434 -0.8329 0.4838 36836TIP3 H120571 8.541 10.486 20.601 -0.3376 -0.2963 -1.1545 36836TIP3 H220572 8.631 10.368 20.570 -0.7996 -0.9199 -0.1666 36837TIP3 OH220573 8.334 4.128 3.428 0.0671 0.3160 -0.3248 36837TIP3 H120574 8.374 4.165 3.507 -0.6326 2.5712 -0.9482 36837TIP3 H220575 8.255 4.180 3.415 -0.0411 -0.2814 -2.2958 36838TIP3 OH220576 3.874 9.284 2.253 0.4030 -0.0671 -0.1376 36838TIP3 H120577 3.808 9.354 2.250 0.3351 -0.1543 -0.6863 36838TIP3 H220578 3.880 9.252 2.163 -0.4377 -1.5946 0.3247 36839TIP3 OH220579 0.949 1.524 2.578 -0.6077 0.6538 -0.1015 36839TIP3 H120580 0.901 1.474 2.644 -0.4958 1.0290 0.2675 36839TIP3 H220581 0.928 1.615 2.597 1.4089 0.9258 0.9992 36840TIP3 OH220582 2.711 11.499 18.112 -0.2563 -0.6730 -0.2288 36840TIP3 H120583 2.753 11.464 18.190 -0.2551 0.1589 0.1576 36840TIP3 H220584 2.742 11.444 18.041 0.5055 -0.8434 0.2283 36841TIP3 OH220585 9.319 7.031 20.683 0.4602 -0.4807 0.2704 36841TIP3 H120586 9.230 6.996 20.686 -0.1477 0.9251 -0.3248 36841TIP3 H220587 9.308 7.124 20.704 1.8726 -0.4166 0.8009 36842TIP3 OH220588 9.868 7.350 3.875 -0.1060 0.2778 0.4221 36842TIP3 H120589 9.873 7.432 3.924 -2.0335 2.4215 -2.6611 36842TIP3 H220590 9.941 7.355 3.813 0.2203 -0.7384 0.7083 36843TIP3 OH220591 9.888 3.946 0.355 -0.4705 -0.2430 0.1224 36843TIP3 H120592 9.824 4.017 0.365 -2.0496 -1.5284 -0.3575 36843TIP3 H220593 9.942 3.973 0.281 -2.0864 -0.2226 -1.1151 36844TIP3 OH220594 9.825 3.383 19.165 -0.1558 0.2839 -0.4920 36844TIP3 H120595 9.762 3.375 19.237 0.8585 -0.3199 0.3635 36844TIP3 H220596 9.876 3.302 19.169 2.4172 1.8240 0.5527 36845TIP3 OH220597 8.212 7.747 1.560 0.5077 0.4597 0.3627 36845TIP3 H120598 8.260 7.749 1.477 0.2357 -1.2786 0.1359 36845TIP3 H220599 8.178 7.658 1.567 -0.7995 1.0124 1.6042 36846TIP3 OH220600 0.825 4.385 18.970 -0.0712 -0.3421 -0.0927 36846TIP3 H120601 0.849 4.478 18.965 -1.4747 0.0719 0.5688 36846TIP3 H220602 0.893 4.347 19.026 -0.8873 0.8154 1.7863 36847TIP3 OH220603 9.852 3.332 19.639 -0.1171 -0.0978 -0.5245 36847TIP3 H120604 9.881 3.421 19.660 -0.4380 -0.5400 2.1019 36847TIP3 H220605 9.919 3.276 19.678 -0.2685 -1.0508 -1.5811 36848TIP3 OH220606 2.914 11.400 3.227 0.7018 0.1832 0.6356 36848TIP3 H120607 2.961 11.483 3.236 1.1546 -0.0901 0.8635 36848TIP3 H220608 2.976 11.334 3.258 0.9756 -0.4346 -1.1164 36849TIP3 OH220609 9.608 10.626 2.285 0.0362 -0.7002 0.2798 36849TIP3 H120610 9.563 10.544 2.304 -0.4334 -0.4112 0.4301 36849TIP3 H220611 9.675 10.602 2.220 0.2348 -1.2881 0.6982 36850TIP3 OH220612 1.278 5.540 18.322 -0.1090 -0.2020 -0.4393 36850TIP3 H120613 1.208 5.602 18.305 -0.2772 -0.6944 -1.6337 36850TIP3 H220614 1.358 5.592 18.317 -0.3332 0.1864 -0.0091 36851TIP3 OH220615 9.017 4.514 21.866 0.4683 0.2782 0.3786 36851TIP3 H120616 9.023 4.482 21.956 1.0770 0.1406 0.2924 36851TIP3 H220617 9.106 4.544 21.845 0.0665 1.4337 0.2375 36852TIP3 OH220618 0.922 9.966 2.864 -0.0311 0.5141 -0.1289 36852TIP3 H120619 0.874 10.029 2.810 -0.7108 0.1293 0.0210 36852TIP3 H220620 1.010 9.965 2.826 0.1206 1.8540 0.1213 36853TIP3 OH220621 9.470 6.124 22.053 0.2311 -0.1892 -0.0025 36853TIP3 H120622 9.420 6.195 22.011 -0.8400 -0.6949 0.3788 36853TIP3 H220623 9.452 6.047 22.000 1.5496 -0.1717 -0.5263 36854TIP3 OH220624 5.085 2.400 21.024 -0.1298 0.2472 0.2362 36854TIP3 H120625 5.080 2.459 20.949 0.8057 -0.2341 -0.2223 36854TIP3 H220626 5.135 2.325 20.993 -0.0668 -0.1433 1.2298 36855TIP3 OH220627 2.748 11.388 1.167 -0.1398 0.1981 0.1393 36855TIP3 H120628 2.696 11.324 1.118 -2.4276 0.4188 2.0386 36855TIP3 H220629 2.835 11.383 1.129 -1.1195 -1.4593 -2.1413 36856TIP3 OH220630 8.982 2.514 0.639 0.0478 -0.4470 -0.0092 36856TIP3 H120631 9.047 2.474 0.697 0.4156 -0.0555 -0.1518 36856TIP3 H220632 8.970 2.449 0.569 1.5216 0.1736 -0.8764 36857TIP3 OH220633 4.893 9.609 22.165 0.1755 -0.2777 0.1100 36857TIP3 H120634 4.874 9.618 22.071 -0.0311 0.0928 0.1872 36857TIP3 H220635 4.813 9.571 22.202 -0.2445 0.8230 0.3562 36858TIP3 OH220636 7.189 7.811 1.052 0.1982 0.3701 -0.1001 36858TIP3 H120637 7.162 7.900 1.030 -0.0154 0.0834 -1.0412 36858TIP3 H220638 7.259 7.790 0.990 1.0665 0.2908 0.8724 36859TIP3 OH220639 5.748 5.039 21.883 -0.2095 -0.6284 0.1151 36859TIP3 H120640 5.723 4.949 21.864 0.4229 -0.8281 0.2049 36859TIP3 H220641 5.688 5.093 21.831 -0.0272 -1.1147 -0.5988 36860TIP3 OH220642 2.299 8.428 2.961 -0.5401 0.0531 -0.0340 36860TIP3 H120643 2.388 8.393 2.958 0.2839 2.0542 -0.6016 36860TIP3 H220644 2.250 8.374 2.898 0.1948 -1.2270 0.4653 36861TIP3 OH220645 10.371 1.908 1.810 -0.3079 -0.6371 -0.7048 36861TIP3 H120646 10.306 1.961 1.763 -1.5731 0.8872 2.4661 36861TIP3 H220647 10.319 1.847 1.862 0.7470 0.0490 1.2657 36862TIP3 OH220648 8.577 5.931 21.261 -0.4255 -0.3207 0.1791 36862TIP3 H120649 8.599 6.004 21.203 0.0827 0.2098 1.0138 36862TIP3 H220650 8.530 5.869 21.205 -1.9771 1.1814 -0.2880 36863TIP3 OH220651 9.437 11.503 0.191 0.6553 -0.1081 0.0917 36863TIP3 H120652 9.342 11.496 0.192 0.3806 2.4219 0.9121 36863TIP3 H220653 9.453 11.597 0.182 3.0268 -0.2090 2.2107 36864TIP3 OH220654 1.458 2.521 19.954 -0.1224 0.2690 0.3113 36864TIP3 H120655 1.537 2.487 19.911 -1.5597 -1.3224 -1.2454 36864TIP3 H220656 1.489 2.552 20.039 2.2956 0.4322 -0.5396 36865TIP3 OH220657 1.738 11.415 21.516 0.1541 -0.3017 -0.1998 36865TIP3 H120658 1.801 11.371 21.572 0.4474 -2.0417 -1.8302 36865TIP3 H220659 1.715 11.495 21.565 2.7582 -0.1328 0.9308 36866TIP3 OH220660 1.664 6.340 19.286 -0.1319 -0.2612 0.5634 36866TIP3 H120661 1.735 6.376 19.339 -0.7622 0.7824 0.7323 36866TIP3 H220662 1.704 6.269 19.236 0.9465 0.1191 0.8713 36867TIP3 OH220663 10.840 5.853 0.045 0.1530 0.3970 0.2674 36867TIP3 H120664 10.781 5.811 -0.017 -1.9087 0.3405 2.1474 36867TIP3 H220665 10.889 5.917 -0.007 0.1535 -1.1637 -1.7949 36868TIP3 OH220666 4.601 2.114 3.934 0.2234 -0.0586 -0.2976 36868TIP3 H120667 4.695 2.106 3.919 0.4950 -0.2692 1.3331 36868TIP3 H220668 4.572 2.024 3.952 0.0713 0.2369 1.0356 36869TIP3 OH220669 2.149 10.587 0.334 0.2646 -0.3380 0.3026 36869TIP3 H120670 2.167 10.676 0.364 -3.9204 0.6724 0.5688 36869TIP3 H220671 2.145 10.594 0.239 1.9524 -0.7665 0.1844 36870TIP3 OH220672 7.009 5.916 1.446 -0.1370 -0.6917 -0.2114 36870TIP3 H120673 7.086 5.860 1.442 0.4693 0.1211 -0.1174 36870TIP3 H220674 6.936 5.857 1.428 0.6757 -1.0069 -2.9249 36871TIP3 OH220675 9.813 6.802 21.007 0.4303 -0.3522 0.0065 36871TIP3 H120676 9.757 6.876 21.032 0.5793 0.3969 -1.7798 36871TIP3 H220677 9.895 6.818 21.053 0.6374 0.9002 -0.7543 36872TIP3 OH220678 10.482 7.881 20.033 -0.6505 0.6657 0.0440 36872TIP3 H120679 10.508 7.847 19.947 0.9268 1.0793 0.3140 36872TIP3 H220680 10.444 7.966 20.014 -0.5337 0.6506 -0.2720 36873TIP3 OH220681 3.074 9.297 0.606 -0.0720 0.4443 0.7931 36873TIP3 H120682 3.108 9.243 0.534 -0.6068 0.0201 0.8547 36873TIP3 H220683 3.055 9.381 0.565 -2.2088 -0.3629 -0.0378 36874TIP3 OH220684 10.995 7.568 3.717 -0.7368 -0.3681 -0.6395 36874TIP3 H120685 11.019 7.552 3.626 0.9531 0.1712 -0.3307 36874TIP3 H220686 11.056 7.514 3.767 -0.7900 0.3193 0.1947 36875TIP3 OH220687 9.659 5.843 20.289 -0.1571 -0.1386 0.7018 36875TIP3 H120688 9.580 5.808 20.247 0.3210 -1.1298 0.5995 36875TIP3 H220689 9.659 5.805 20.376 0.1772 -0.0848 0.7263 36876TIP3 OH220690 3.232 1.487 21.353 0.0245 0.5767 0.5452 36876TIP3 H120691 3.157 1.545 21.339 -1.1495 -0.6215 1.5617 36876TIP3 H220692 3.249 1.448 21.268 -0.1759 1.2399 0.1955 36877TIP3 OH220693 1.488 3.331 19.233 -0.0775 0.6186 -0.0326 36877TIP3 H120694 1.403 3.354 19.195 -0.2042 -0.9436 -0.8285 36877TIP3 H220695 1.538 3.298 19.158 1.0782 1.1172 0.5129 36878TIP3 OH220696 1.905 6.098 1.782 -0.3918 -0.6877 -0.1781 36878TIP3 H120697 1.991 6.126 1.813 -0.4227 0.3308 -0.9524 36878TIP3 H220698 1.856 6.079 1.861 0.3372 -0.6605 0.2937 36879TIP3 OH220699 1.672 10.653 1.119 -0.3467 0.0960 -0.0399 36879TIP3 H120700 1.713 10.570 1.141 -0.1723 -0.2244 -1.4704 36879TIP3 H220701 1.618 10.633 1.042 -0.7009 1.1924 -0.0897 36880TIP3 OH220702 10.960 6.570 22.490 -0.0834 0.2276 0.4126 36880TIP3 H120703 10.938 6.505 22.557 0.1969 0.4799 0.7544 36880TIP3 H220704 10.998 6.519 22.419 0.1281 0.0132 0.6766 36881TIP3 OH220705 8.779 0.637 20.905 0.5038 0.7238 -0.0433 36881TIP3 H120706 8.730 0.719 20.914 -0.2820 0.6432 -2.7273 36881TIP3 H220707 8.712 0.568 20.906 0.9764 0.2599 0.3055 36882TIP3 OH220708 0.153 3.992 2.204 0.9006 0.5548 -0.1929 36882TIP3 H120709 0.131 3.913 2.155 0.7313 1.2102 -1.1948 36882TIP3 H220710 0.153 3.964 2.296 0.4160 -0.5055 -0.5031 36883TIP3 OH220711 10.116 3.800 18.982 0.7217 0.5410 0.4229 36883TIP3 H120712 10.120 3.792 18.887 -0.5103 0.7069 0.3368 36883TIP3 H220713 10.180 3.867 19.004 -0.0541 1.6010 -0.4562 36884TIP3 OH220714 4.738 4.527 19.433 0.2222 0.2510 0.3222 36884TIP3 H120715 4.685 4.524 19.512 0.5724 -0.1743 0.5497 36884TIP3 H220716 4.792 4.447 19.437 0.7937 0.6109 0.0460 36885TIP3 OH220717 4.128 2.363 21.765 -0.1904 0.2345 0.0529 36885TIP3 H120718 4.033 2.367 21.751 -0.2917 0.3134 0.7045 36885TIP3 H220719 4.144 2.272 21.792 -0.4703 0.8026 2.3996 36886TIP3 OH220720 8.906 9.085 22.133 -0.0747 -0.0188 -0.2183 36886TIP3 H120721 8.915 8.991 22.151 -0.4234 -0.4298 -2.0228 36886TIP3 H220722 8.971 9.102 22.064 -2.3555 0.2624 -2.4423 36887TIP3 OH220723 1.368 7.217 0.395 -0.2579 -0.2745 -0.1453 36887TIP3 H120724 1.457 7.184 0.392 0.3467 1.3380 -0.6590 36887TIP3 H220725 1.341 7.225 0.304 -0.9431 -0.7524 0.0029 36888TIP3 OH220726 2.334 6.546 0.234 -0.0244 -0.3139 0.0334 36888TIP3 H120727 2.407 6.491 0.209 0.6955 0.7999 -0.3915 36888TIP3 H220728 2.261 6.517 0.179 1.0189 0.8143 -2.0367 36889TIP3 OH220729 4.878 9.948 -0.002 -0.1311 0.3089 -0.6164 36889TIP3 H120730 4.842 10.012 0.060 -0.6111 0.9158 -1.4874 36889TIP3 H220731 4.801 9.901 -0.035 0.3684 -2.2512 1.5749 36890TIP3 OH220732 4.878 2.383 1.860 0.2360 -0.1355 0.2791 36890TIP3 H120733 4.797 2.404 1.813 0.1416 0.0574 0.5280 36890TIP3 H220734 4.878 2.442 1.935 1.3799 0.9866 -0.5516 36891TIP3 OH220735 10.508 4.960 20.526 0.0989 -0.4178 -0.4740 36891TIP3 H120736 10.488 4.868 20.545 2.7662 -1.1502 -0.7447 36891TIP3 H220737 10.438 5.009 20.568 -0.3510 -2.4981 1.4211 36892TIP3 OH220738 3.071 8.332 20.971 0.3195 -0.7341 -0.1869 36892TIP3 H120739 3.067 8.332 21.067 0.0688 -0.1730 -0.1918 36892TIP3 H220740 3.163 8.351 20.951 -0.0214 1.3411 -0.0369 36893TIP3 OH220741 3.961 5.121 0.850 -0.4703 -0.3508 -0.2404 36893TIP3 H120742 3.952 5.069 0.770 -0.3839 -0.5918 -0.0961 36893TIP3 H220743 3.997 5.205 0.821 1.4626 -1.1209 -0.2346 36894TIP3 OH220744 5.086 5.972 21.619 0.6594 -0.0055 0.3127 36894TIP3 H120745 5.059 5.935 21.535 -0.5087 -0.7079 0.9701 36894TIP3 H220746 5.085 5.897 21.680 1.1512 0.5540 1.0270 36895TIP3 OH220747 0.989 5.826 22.357 -0.4566 0.3240 -0.6528 36895TIP3 H120748 0.972 5.786 22.272 0.3162 1.1783 -1.2278 36895TIP3 H220749 1.022 5.914 22.337 3.3276 -0.6590 0.3294 36896TIP3 OH220750 6.961 3.272 0.844 -0.3406 0.0885 -0.5505 36896TIP3 H120751 6.929 3.331 0.912 0.0892 -0.3997 0.0860 36896TIP3 H220752 7.055 3.264 0.862 -0.4237 -0.8943 -0.5425 36897TIP3 OH220753 8.079 8.903 20.746 0.1817 -0.7375 0.1521 36897TIP3 H120754 8.158 8.890 20.693 0.7064 0.1939 0.6863 36897TIP3 H220755 8.078 8.830 20.807 1.1483 -0.2595 0.7569 36898TIP3 OH220756 9.787 7.420 19.587 -0.3951 0.3780 -0.3398 36898TIP3 H120757 9.823 7.413 19.676 0.5785 -1.1900 -0.8201 36898TIP3 H220758 9.741 7.337 19.573 2.3010 -0.9370 -2.4420 36899TIP3 OH220759 3.733 7.713 20.766 0.3340 -0.4681 0.2303 36899TIP3 H120760 3.826 7.738 20.764 0.1165 0.3257 -0.2881 36899TIP3 H220761 3.688 7.783 20.719 -0.2213 -2.2346 -2.0660 36900TIP3 OH220762 11.438 0.490 21.543 -0.0822 -0.5255 0.1575 36900TIP3 H120763 11.440 0.490 21.639 -1.8517 -1.9361 0.2335 36900TIP3 H220764 11.439 0.398 21.519 -1.4218 -0.2307 -1.1130 36901TIP3 OH220765 7.949 0.521 3.599 0.3536 0.4656 -0.3081 36901TIP3 H120766 7.879 0.585 3.607 -0.5130 -0.5218 0.2250 36901TIP3 H220767 7.928 0.472 3.519 1.2494 1.1115 -0.9564 36902TIP3 OH220768 3.239 0.666 21.962 0.0316 0.2085 0.1240 36902TIP3 H120769 3.272 0.712 22.039 -0.4715 0.2725 0.3060 36902TIP3 H220770 3.166 0.720 21.931 0.2539 0.2066 -0.4253 36903TIP3 OH220771 10.852 0.129 20.055 0.2290 -0.3971 0.4233 36903TIP3 H120772 10.894 0.215 20.041 -0.2052 -0.1604 0.5644 36903TIP3 H220773 10.915 0.080 20.108 -1.0003 1.0856 3.4856 36904TIP3 OH220774 9.059 7.452 3.355 -0.0612 0.1018 0.1648 36904TIP3 H120775 9.006 7.390 3.305 -0.6541 1.0761 -0.4407 36904TIP3 H220776 9.142 7.406 3.371 0.2281 -0.1632 -1.8864 36905TIP3 OH220777 8.080 7.502 1.586 0.2762 -0.2244 -0.8190 36905TIP3 H120778 7.987 7.495 1.605 0.1820 0.6445 -0.9360 36905TIP3 H220779 8.092 7.446 1.509 -0.3206 0.3489 -1.3417 36906TIP3 OH220780 5.438 6.279 2.370 -0.1071 -0.0781 -0.4611 36906TIP3 H120781 5.410 6.227 2.445 -1.3922 1.1186 -0.0690 36906TIP3 H220782 5.530 6.300 2.388 -0.6566 1.0058 1.3047 36907TIP3 OH220783 1.113 1.851 21.841 -0.2064 0.1939 0.1987 36907TIP3 H120784 1.143 1.942 21.840 0.2486 0.0576 0.7434 36907TIP3 H220785 1.194 1.800 21.837 -0.1414 -0.1951 3.7407 36908TIP3 OH220786 3.857 7.854 20.060 0.3046 -0.3241 -0.2794 36908TIP3 H120787 3.772 7.863 20.104 -0.1581 -0.1696 -1.1922 36908TIP3 H220788 3.837 7.804 19.981 0.7900 1.0824 -1.3096 36909TIP3 OH220789 11.295 2.226 21.607 0.3185 0.2324 0.6154 36909TIP3 H120790 11.247 2.271 21.538 0.6585 0.1235 0.3049 36909TIP3 H220791 11.303 2.136 21.575 2.7566 0.7380 -0.4477 36910TIP3 OH220792 5.460 0.786 19.957 -0.2521 -0.2993 -0.3307 36910TIP3 H120793 5.423 0.846 20.022 0.4795 0.6532 -0.7679 36910TIP3 H220794 5.384 0.738 19.923 -0.6284 -0.9988 1.3622 36911TIP3 OH220795 2.003 6.046 20.757 0.3658 0.3002 0.1696 36911TIP3 H120796 2.007 6.105 20.681 0.4246 1.9988 1.4335 36911TIP3 H220797 1.911 6.024 20.766 0.1582 1.2242 0.4108 36912TIP3 OH220798 8.992 4.810 0.615 0.8169 0.1679 0.3007 36912TIP3 H120799 9.052 4.783 0.545 1.3808 1.4954 0.2396 36912TIP3 H220800 8.982 4.904 0.603 -1.3088 -0.0134 0.3217 36913TIP3 OH220801 1.934 6.535 18.671 -0.5764 -0.1848 0.6139 36913TIP3 H120802 1.842 6.537 18.644 -0.7108 1.2482 1.0677 36913TIP3 H220803 1.947 6.619 18.716 1.4297 0.4081 -0.9566 36914TIP3 OH220804 5.281 1.424 21.236 -0.1917 -0.2624 -0.0891 36914TIP3 H120805 5.257 1.363 21.165 1.1426 -0.9340 0.0157 36914TIP3 H220806 5.238 1.506 21.212 -1.0267 -0.9034 -0.8700 36915TIP3 OH220807 0.325 5.994 20.774 0.3910 0.0333 -0.1852 36915TIP3 H120808 0.258 6.052 20.737 1.3129 2.0578 1.1214 36915TIP3 H220809 0.279 5.944 20.841 -0.0535 0.6354 -0.0311 36916TIP3 OH220810 2.242 7.541 2.189 0.3945 0.0629 -0.1350 36916TIP3 H120811 2.312 7.491 2.146 0.6736 0.1546 0.2051 36916TIP3 H220812 2.222 7.612 2.127 -1.5993 -1.7385 -1.6834 36917TIP3 OH220813 1.562 10.719 22.199 0.2145 -0.2507 -0.1189 36917TIP3 H120814 1.472 10.733 22.169 0.2520 -0.8032 -0.5091 36917TIP3 H220815 1.553 10.692 22.290 0.0782 1.1253 0.3030 36918TIP3 OH220816 1.870 4.301 18.256 0.3179 0.2597 -0.1247 36918TIP3 H120817 1.889 4.389 18.289 0.7779 -0.3777 1.3989 36918TIP3 H220818 1.956 4.263 18.238 0.1133 0.1660 -0.9418 36919TIP3 OH220819 1.940 6.712 18.881 -0.3262 0.5616 -0.8408 36919TIP3 H120820 1.851 6.748 18.881 -0.6178 -0.1400 -0.6229 36919TIP3 H220821 1.962 6.702 18.974 0.1684 1.1627 -0.8824 36920TIP3 OH220822 11.322 3.327 19.623 0.7152 0.1882 0.0353 36920TIP3 H120823 11.251 3.383 19.654 -0.4720 -0.7657 -0.8295 36920TIP3 H220824 11.286 3.238 19.629 2.1476 -0.3936 0.3493 36921TIP3 OH220825 3.515 3.496 2.390 0.0701 0.0191 -0.8572 36921TIP3 H120826 3.509 3.417 2.337 1.3614 0.1794 -1.2914 36921TIP3 H220827 3.495 3.568 2.330 1.2504 0.1791 -1.0882 36922TIP3 OH220828 1.336 8.767 20.905 -0.2925 -0.0883 -0.1831 36922TIP3 H120829 1.353 8.712 20.829 -1.2799 -1.0608 0.2583 36922TIP3 H220830 1.243 8.788 20.899 -1.0009 -2.1286 1.9093 36923TIP3 OH220831 3.797 6.250 20.312 0.0674 0.7996 -0.8108 36923TIP3 H120832 3.790 6.162 20.349 -1.7333 1.2976 0.1369 36923TIP3 H220833 3.890 6.272 20.322 0.1672 -0.1891 0.9312 36924TIP3 OH220834 11.154 8.629 22.059 -0.3064 -0.0951 -0.1445 36924TIP3 H120835 11.161 8.725 22.063 0.1286 -0.1571 0.6275 36924TIP3 H220836 11.233 8.601 22.013 -1.0169 -0.0094 -1.4573 36925TIP3 OH220837 5.808 4.077 16.710 0.2778 -0.1302 -0.1155 36925TIP3 H120838 5.872 4.013 16.679 -0.3123 -1.1629 0.7067 36925TIP3 H220839 5.829 4.158 16.664 2.1079 -0.4754 0.0618 36926TIP3 OH220840 10.352 8.629 19.115 -0.2350 -0.4126 0.3223 36926TIP3 H120841 10.284 8.696 19.120 -0.3427 -0.5840 1.3741 36926TIP3 H220842 10.374 8.623 19.022 -0.8287 0.4728 0.1195 36927TIP3 OH220843 2.036 4.393 22.488 0.4021 0.0575 0.2749 36927TIP3 H120844 2.110 4.377 22.430 -1.5075 1.0849 -2.6563 36927TIP3 H220845 1.984 4.313 22.483 -1.0439 1.0338 -1.5975 36928TIP3 OH220846 2.678 9.946 21.998 -0.0730 0.1356 0.0661 36928TIP3 H120847 2.618 9.918 22.067 1.1877 -0.9807 0.7312 36928TIP3 H220848 2.747 9.994 22.044 0.9929 -0.9643 -0.3354 36929TIP3 OH220849 11.271 8.978 21.291 0.0373 -0.0685 0.1338 36929TIP3 H120850 11.317 8.924 21.226 -1.0138 1.5256 -2.0533 36929TIP3 H220851 11.341 9.029 21.333 0.5559 0.7565 -1.6141 36930TIP3 OH220852 8.225 6.218 1.617 0.1564 0.5987 0.5526 36930TIP3 H120853 8.233 6.273 1.539 0.4360 0.3188 0.3817 36930TIP3 H220854 8.315 6.192 1.638 -0.0670 -1.0918 -0.3226 36931TIP3 OH220855 7.576 1.424 0.574 0.1492 0.0511 0.3178 36931TIP3 H120856 7.592 1.470 0.491 -0.8875 -0.2691 -0.0672 36931TIP3 H220857 7.607 1.485 0.641 1.0029 0.3129 -0.2935 36932TIP3 OH220858 1.917 10.785 0.372 0.1287 0.4429 0.3601 36932TIP3 H120859 1.945 10.866 0.329 -2.7513 0.3304 -2.0147 36932TIP3 H220860 1.976 10.718 0.337 1.7655 1.2588 1.4349 36933TIP3 OH220861 3.030 3.538 22.180 -0.3026 -0.2641 0.5583 36933TIP3 H120862 3.097 3.470 22.191 -0.7537 -0.7807 0.1987 36933TIP3 H220863 3.079 3.614 22.148 0.3202 -0.1673 1.6961 36934TIP3 OH220864 11.191 11.143 1.248 0.4123 -0.0356 -0.3581 36934TIP3 H120865 11.105 11.122 1.283 0.3278 -0.2289 -0.6785 36934TIP3 H220866 11.182 11.135 1.153 0.7524 0.0531 -0.4021 36935TIP3 OH220867 10.939 2.805 0.490 0.1374 0.1562 0.8801 36935TIP3 H120868 10.877 2.836 0.556 0.6023 0.0401 1.3809 36935TIP3 H220869 10.939 2.710 0.500 -2.4562 -0.2686 -1.6858 36936TIP3 OH220870 5.264 11.527 22.443 0.8292 -0.2226 0.1324 36936TIP3 H120871 5.211 11.591 22.396 -0.3426 -1.3492 -0.1599 36936TIP3 H220872 5.323 11.492 22.376 2.3811 1.4297 0.5834 36937TIP3 OH220873 6.610 5.705 2.145 0.4202 0.2779 1.1766 36937TIP3 H120874 6.531 5.756 2.163 0.1172 -0.3410 1.6491 36937TIP3 H220875 6.652 5.696 2.231 0.1026 -0.8527 1.2281 36938TIP3 OH220876 9.071 11.047 0.511 -0.1272 0.5314 0.7847 36938TIP3 H120877 9.018 10.980 0.467 -0.0537 0.3956 0.9020 36938TIP3 H220878 9.100 11.005 0.592 -1.0251 1.0878 1.4166 36939TIP3 OH220879 10.719 0.918 20.055 0.5340 0.1364 -0.4266 36939TIP3 H120880 10.670 0.842 20.025 1.4386 -1.3648 1.6901 36939TIP3 H220881 10.810 0.901 20.028 0.9249 -0.0811 0.9300 36940TIP3 OH220882 5.587 10.693 0.621 0.0451 0.4095 -0.6770 36940TIP3 H120883 5.607 10.742 0.701 -1.2055 -1.0463 0.6116 36940TIP3 H220884 5.631 10.608 0.634 -0.1016 0.1884 -1.5805 36941TIP3 OH220885 6.035 1.637 19.247 -0.2130 -0.1019 0.0336 36941TIP3 H120886 6.099 1.707 19.230 -0.0041 0.0213 1.2424 36941TIP3 H220887 6.071 1.561 19.202 0.1155 0.2973 -0.3883 36942TIP3 OH220888 3.623 7.525 2.513 0.8424 0.2478 -0.4294 36942TIP3 H120889 3.586 7.500 2.428 2.7694 -1.0336 -0.9687 36942TIP3 H220890 3.695 7.584 2.492 -0.7868 2.7497 0.5953 36943TIP3 OH220891 4.271 5.599 20.646 -0.4150 -0.3898 0.1802 36943TIP3 H120892 4.340 5.648 20.600 1.0178 -2.2584 0.2395 36943TIP3 H220893 4.273 5.633 20.736 0.7336 -0.7001 0.2843 36944TIP3 OH220894 1.155 8.520 1.123 -0.6596 -0.1100 -0.7380 36944TIP3 H120895 1.059 8.518 1.127 -0.6070 -1.1103 0.4686 36944TIP3 H220896 1.180 8.432 1.096 -0.0231 -0.4523 0.8785 36945TIP3 OH220897 5.266 0.774 0.504 -0.1634 0.8272 0.6926 36945TIP3 H120898 5.314 0.794 0.424 -0.7033 0.3935 0.2501 36945TIP3 H220899 5.330 0.783 0.574 0.8229 -0.6007 0.0315 36946TIP3 OH220900 1.516 3.563 21.003 -0.1364 0.8174 0.7883 36946TIP3 H120901 1.548 3.478 21.032 -0.8017 1.0176 2.1999 36946TIP3 H220902 1.452 3.589 21.070 -4.6456 -0.2844 -2.6343 36947TIP3 OH220903 4.314 6.287 1.043 -0.2401 0.3108 -0.3651 36947TIP3 H120904 4.221 6.276 1.063 -0.0897 0.9164 0.7231 36947TIP3 H220905 4.337 6.209 0.992 -0.1095 -2.7150 3.7882 36948TIP3 OH220906 11.098 11.372 21.870 0.3354 -0.0823 0.2358 36948TIP3 H120907 11.122 11.423 21.947 2.2490 -0.2337 -0.2032 36948TIP3 H220908 11.003 11.382 21.862 0.2335 0.6857 2.0556 36949TIP3 OH220909 4.109 0.211 22.294 -0.2993 -0.2156 -0.4612 36949TIP3 H120910 4.173 0.149 22.329 -1.4617 -1.3057 -0.1845 36949TIP3 H220911 4.030 0.195 22.346 -0.4581 1.9571 0.0298 36950TIP3 OH220912 2.330 7.802 19.164 -0.3679 -0.8996 -0.1293 36950TIP3 H120913 2.335 7.880 19.108 0.6267 -0.9534 -0.1356 36950TIP3 H220914 2.406 7.750 19.139 -0.8687 -1.7421 0.0805 36951TIP3 OH220915 4.842 10.173 20.769 0.3804 0.2559 0.6162 36951TIP3 H120916 4.892 10.223 20.703 1.3231 -1.9642 -0.4634 36951TIP3 H220917 4.782 10.120 20.718 -0.9755 0.6374 1.7655 36952TIP3 OH220918 9.383 7.122 2.895 0.5115 0.0060 -1.0053 36952TIP3 H120919 9.334 7.183 2.839 -1.1442 -1.4673 -1.2490 36952TIP3 H220920 9.362 7.151 2.984 0.2907 0.2236 -1.1252 36953TIP3 OH220921 3.105 4.376 21.244 -0.3005 0.5132 -0.4811 36953TIP3 H120922 3.069 4.460 21.274 1.5236 1.2689 -0.2630 36953TIP3 H220923 3.048 4.349 21.172 -2.0216 0.9878 0.6268 36954TIP3 OH220924 1.061 10.342 1.639 0.4109 0.2195 -0.3213 36954TIP3 H120925 1.118 10.394 1.583 1.2339 -0.6095 -0.2883 36954TIP3 H220926 1.078 10.375 1.727 2.8676 -1.7112 0.0430 36955TIP3 OH220927 8.385 2.435 21.873 -0.1768 0.2050 -0.0077 36955TIP3 H120928 8.460 2.491 21.857 -1.0907 0.8091 -2.7557 36955TIP3 H220929 8.369 2.443 21.967 3.0808 0.0878 0.6816 36956TIP3 OH220930 0.479 7.280 0.103 0.0843 -0.3866 0.2684 36956TIP3 H120931 0.425 7.250 0.177 0.0033 0.8609 0.7263 36956TIP3 H220932 0.555 7.322 0.143 -1.2869 2.8498 -0.2130 36957TIP3 OH220933 2.697 4.408 20.600 -0.4366 -0.4319 -0.0640 36957TIP3 H120934 2.698 4.482 20.661 1.0660 -1.4723 1.2713 36957TIP3 H220935 2.619 4.358 20.625 0.0308 -0.7184 0.8998 36958TIP3 OH220936 4.097 7.297 21.393 0.6832 -0.2577 -0.5393 36958TIP3 H120937 4.067 7.225 21.449 0.4624 -0.7496 -1.2678 36958TIP3 H220938 4.192 7.301 21.407 0.3001 1.6657 2.1882 36959TIP3 OH220939 2.193 9.718 21.854 -0.4710 0.1078 0.0749 36959TIP3 H120940 2.168 9.716 21.762 0.9762 0.7633 -0.3641 36959TIP3 H220941 2.113 9.695 21.902 -1.0118 -1.1218 -1.3676 36960TIP3 OH220942 0.120 4.344 18.515 0.0867 -0.0374 -0.2657 36960TIP3 H120943 0.185 4.283 18.481 -0.6259 -1.0992 0.2177 36960TIP3 H220944 0.162 4.430 18.509 0.9464 -0.5111 -1.3560 36961TIP3 OH220945 4.070 7.433 3.940 -0.1221 0.2606 -0.1929 36961TIP3 H120946 3.996 7.425 4.001 0.1584 -0.3814 0.0740 36961TIP3 H220947 4.047 7.506 3.883 -0.2008 1.1601 0.9594 36962TIP3 OH220948 1.864 7.837 19.848 0.6534 0.4242 0.0855 36962TIP3 H120949 1.791 7.882 19.806 -1.0856 -1.6272 0.7402 36962TIP3 H220950 1.926 7.820 19.777 0.0176 1.2729 -0.6951 36963TIP3 OH220951 1.702 4.367 21.597 -0.5916 -0.8366 0.1891 36963TIP3 H120952 1.771 4.306 21.621 -1.2725 -1.3858 0.8299 36963TIP3 H220953 1.632 4.349 21.660 -0.8254 0.5728 0.3635 36964TIP3 OH220954 4.190 3.948 19.418 -0.0114 0.6346 -0.4771 36964TIP3 H120955 4.233 4.026 19.454 -2.7349 2.0398 -0.0304 36964TIP3 H220956 4.180 3.967 19.325 1.6401 -0.3884 -0.9067 36965TIP3 OH220957 1.264 3.560 2.965 0.0037 -0.2548 -0.2256 36965TIP3 H120958 1.207 3.496 3.009 -1.7379 0.8302 -0.8122 36965TIP3 H220959 1.351 3.543 3.001 -0.7554 -1.6616 1.0720 36966TIP3 OH220960 3.093 4.781 19.421 0.3386 0.3774 -0.3412 36966TIP3 H120961 3.094 4.838 19.498 -0.0176 -0.4858 0.3134 36966TIP3 H220962 3.006 4.792 19.384 -0.7548 -1.7868 1.3782 36967TIP3 OH220963 5.963 5.287 21.829 0.2993 -0.3885 0.1198 36967TIP3 H120964 5.933 5.303 21.919 0.1476 -2.6088 0.5307 36967TIP3 H220965 5.900 5.333 21.774 0.1112 0.6144 1.1375 36968TIP3 OH220966 10.213 2.191 22.023 -0.0252 -0.2662 -0.1484 36968TIP3 H120967 10.210 2.287 22.025 -0.9580 -0.2932 0.5252 36968TIP3 H220968 10.182 2.165 22.110 -1.4451 -1.1971 -0.9101 36969TIP3 OH220969 2.908 11.410 20.634 0.0309 -0.2481 0.2603 36969TIP3 H120970 2.920 11.315 20.638 0.7478 -0.1835 -0.2543 36969TIP3 H220971 2.981 11.442 20.582 -0.7118 0.5003 -0.3668 36970TIP3 OH220972 11.152 2.488 2.550 0.0275 0.0873 -0.3577 36970TIP3 H120973 11.111 2.573 2.535 0.1899 0.1814 -0.2713 36970TIP3 H220974 11.086 2.424 2.523 -0.6375 0.2209 0.9070 36971TIP3 OH220975 2.315 0.629 2.524 0.3873 0.2038 -0.0330 36971TIP3 H120976 2.274 0.641 2.610 -0.4224 1.8717 -0.5977 36971TIP3 H220977 2.303 0.537 2.504 -1.7109 0.2965 0.5467 36972TIP3 OH220978 0.440 3.801 21.064 0.2405 -0.2289 -0.5709 36972TIP3 H120979 0.362 3.844 21.031 0.5937 0.0220 -1.0930 36972TIP3 H220980 0.495 3.872 21.097 0.3690 -0.3792 -0.4568 36973TIP3 OH220981 11.018 10.895 19.310 -0.2129 0.8855 0.0687 36973TIP3 H120982 10.988 10.818 19.359 1.2375 0.9739 1.1850 36973TIP3 H220983 10.999 10.875 19.219 1.1245 -1.3237 0.1874 36974TIP3 OH220984 2.134 6.597 19.509 -0.0185 -0.1441 -0.4881 36974TIP3 H120985 2.177 6.680 19.530 -0.2330 -0.1524 -0.0092 36974TIP3 H220986 2.103 6.609 19.419 0.9583 -0.1300 -0.8331 36975TIP3 OH220987 3.307 5.920 21.884 0.2207 0.2059 0.0364 36975TIP3 H120988 3.222 5.879 21.900 -0.3112 1.0120 -0.6658 36975TIP3 H220989 3.286 6.008 21.854 1.3406 0.8686 1.1356 36976TIP3 OH220990 8.361 5.223 19.333 -0.0314 -0.3343 0.1926 36976TIP3 H120991 8.298 5.294 19.345 0.7868 0.7845 -1.5835 36976TIP3 H220992 8.358 5.205 19.239 0.7458 -1.7543 0.4155 36977TIP3 OH220993 1.804 10.001 2.241 -0.0152 -0.2940 -0.1397 36977TIP3 H120994 1.780 10.091 2.264 0.7519 -0.1563 0.1500 36977TIP3 H220995 1.782 9.949 2.318 0.6690 -0.1578 0.1499 36978TIP3 OH220996 3.028 1.116 19.970 -0.3175 0.2861 -0.3841 36978TIP3 H120997 2.991 1.036 19.932 -2.8491 0.7945 0.8015 36978TIP3 H220998 2.957 1.179 19.967 0.9601 1.8572 0.6525 36979TIP3 OH220999 11.123 0.114 1.659 0.4458 0.1784 -0.1250 36979TIP3 H121000 11.141 0.031 1.615 0.4286 0.0554 0.1017 36979TIP3 H221001 11.028 0.115 1.670 0.5899 -0.5141 1.3345 36980TIP3 OH221002 6.798 2.643 21.926 -0.4653 -0.1047 -0.0449 36980TIP3 H121003 6.747 2.634 21.846 -0.8064 -1.2587 0.2766 36980TIP3 H221004 6.751 2.589 21.990 1.8263 -2.3209 -0.0730 36981TIP3 OH221005 10.198 6.391 21.191 0.2428 -0.3392 0.3220 36981TIP3 H121006 10.282 6.423 21.157 0.1117 0.0796 0.3792 36981TIP3 H221007 10.177 6.451 21.262 -1.7399 1.7302 -1.8102 36982TIP3 OH221008 10.870 10.425 3.298 -0.4890 -0.1034 0.5027 36982TIP3 H121009 10.946 10.459 3.344 -0.2451 -1.0080 0.7839 36982TIP3 H221010 10.799 10.428 3.363 -1.2850 2.7019 -0.3379 36983TIP3 OH221011 3.212 3.036 21.738 -0.6404 1.2582 0.6360 36983TIP3 H121012 3.128 3.081 21.729 -1.0643 0.9735 2.6601 36983TIP3 H221013 3.242 3.058 21.827 0.0375 -0.9050 1.0025 36984TIP3 OH221014 1.845 6.696 22.074 -0.3531 0.7444 0.3678 36984TIP3 H121015 1.765 6.696 22.126 -0.2887 0.3964 0.4666 36984TIP3 H221016 1.916 6.707 22.138 -0.2408 -0.1464 0.4109 36985TIP3 OH221017 1.276 6.832 19.322 0.3785 -1.1539 0.0954 36985TIP3 H121018 1.337 6.858 19.252 -0.6814 2.1980 0.2390 36985TIP3 H221019 1.193 6.818 19.277 -0.2458 0.7657 0.5650 36986TIP3 OH221020 5.542 0.870 22.112 0.4750 -0.1834 0.7488 36986TIP3 H121021 5.470 0.856 22.051 1.7761 1.0548 -1.1752 36986TIP3 H221022 5.576 0.783 22.130 -1.6139 -0.8245 1.9157 36987TIP3 OH221023 5.072 2.863 20.195 0.1786 0.2864 -0.4611 36987TIP3 H121024 5.103 2.776 20.221 -1.2533 -0.1720 -0.1377 36987TIP3 H221025 5.051 2.854 20.102 0.6579 0.4889 -0.5915 36988TIP3 OH221026 10.124 1.710 2.253 0.2583 0.0881 -0.3780 36988TIP3 H121027 10.070 1.788 2.266 -1.3686 -0.7312 -1.7755 36988TIP3 H221028 10.167 1.696 2.338 -2.2786 0.4100 1.0778 36989TIP3 OH221029 8.353 4.059 20.752 -0.1830 0.5809 -0.1478 36989TIP3 H121030 8.298 4.127 20.714 -1.3066 -0.3689 -0.2795 36989TIP3 H221031 8.315 4.043 20.838 0.4210 0.5143 0.1069 36990TIP3 OH221032 8.484 7.256 20.152 -0.2385 -0.7666 -0.0206 36990TIP3 H121033 8.423 7.304 20.096 0.7832 -0.7207 -1.1145 36990TIP3 H221034 8.429 7.189 20.194 -1.1933 -0.2328 -0.3844 36991TIP3 OH221035 2.878 2.310 20.611 -0.1865 0.2171 -0.1050 36991TIP3 H121036 2.940 2.338 20.543 -0.6999 0.4412 -0.4868 36991TIP3 H221037 2.840 2.391 20.644 -1.5420 0.0047 -1.0815 36992TIP3 OH221038 5.921 1.871 0.414 -0.2174 -0.6488 -0.5452 36992TIP3 H121039 5.961 1.786 0.397 1.5336 0.1089 -0.4229 36992TIP3 H221040 5.963 1.902 0.494 0.2205 0.9367 -1.3459 36993TIP3 OH221041 11.099 6.862 19.423 -0.0505 -0.2476 -0.9227 36993TIP3 H121042 11.168 6.918 19.458 0.3829 -1.0009 -0.5355 36993TIP3 H221043 11.018 6.896 19.460 0.4225 -1.2861 1.2426 36994TIP3 OH221044 2.552 9.863 22.216 -0.6272 -0.9329 -0.4807 36994TIP3 H121045 2.469 9.823 22.189 -1.5126 0.4767 0.0201 36994TIP3 H221046 2.551 9.859 22.312 -0.1886 -0.7575 -0.4671 36995TIP3 OH221047 4.526 0.058 1.277 -0.1876 -0.0458 -0.1194 36995TIP3 H121048 4.544 0.041 1.185 -0.9761 -1.5388 -0.0231 36995TIP3 H221049 4.612 0.061 1.319 0.1076 -1.2987 -0.5964 36996TIP3 OH221050 2.975 10.212 0.738 -0.1267 0.2563 0.3097 36996TIP3 H121051 2.933 10.227 0.822 -0.5827 -1.1374 0.3573 36996TIP3 H221052 2.926 10.266 0.676 0.0338 1.0736 0.8810 36997TIP3 OH221053 0.817 6.616 18.577 0.1297 0.2778 -0.8896 36997TIP3 H121054 0.753 6.559 18.533 0.2102 -0.2913 -0.2959 36997TIP3 H221055 0.899 6.601 18.531 0.5924 -1.5387 0.3977 36998TIP3 OH221056 1.244 7.339 19.452 -0.4091 -0.2139 0.3998 36998TIP3 H121057 1.300 7.262 19.440 -0.4801 -0.7975 3.1459 36998TIP3 H221058 1.179 7.333 19.381 1.9313 -0.3929 -1.8885 36999TIP3 OH221059 1.816 10.927 22.309 0.7995 0.1686 -0.2751 36999TIP3 H121060 1.847 10.845 22.271 -0.6856 -0.6473 0.1961 36999TIP3 H221061 1.721 10.918 22.310 0.6496 1.6258 0.4179 37000TIP3 OH221062 10.899 3.111 19.321 0.1149 -0.6484 -0.0546 37000TIP3 H121063 10.825 3.118 19.381 1.0834 1.2668 1.0326 37000TIP3 H221064 10.871 3.160 19.243 -0.2229 -0.9975 -0.1533 37001TIP3 OH221065 10.547 1.283 19.747 0.2265 -0.1963 0.4330 37001TIP3 H121066 10.530 1.369 19.785 1.1850 0.3367 -0.3209 37001TIP3 H221067 10.573 1.228 19.821 -0.0616 0.2353 0.8613 37002TIP3 OH221068 5.431 6.353 19.906 -0.6831 0.1082 0.4627 37002TIP3 H121069 5.344 6.381 19.878 -1.5683 -3.7920 -1.2500 37002TIP3 H221070 5.423 6.337 20.000 -2.3079 -1.5653 0.0841 37003TIP3 OH221071 2.554 0.768 21.687 0.2962 -0.0477 -0.5214 37003TIP3 H121072 2.606 0.804 21.759 0.6688 -0.5595 -0.5336 37003TIP3 H221073 2.616 0.715 21.637 -0.3804 -1.1944 -0.1665 37004TIP3 OH221074 10.150 0.600 22.257 -0.5108 0.0182 0.3799 37004TIP3 H121075 10.136 0.548 22.337 -0.3850 0.2570 0.5546 37004TIP3 H221076 10.146 0.535 22.186 -2.0536 -0.0174 0.4491 37005TIP3 OH221077 3.406 4.207 19.442 0.4947 -0.3237 0.4527 37005TIP3 H121078 3.313 4.187 19.449 -0.1621 1.4425 -1.8275 37005TIP3 H221079 3.445 4.128 19.404 -0.7754 0.0669 -1.8922 37006TIP3 OH221080 0.455 9.220 19.950 0.0126 0.2391 0.4592 37006TIP3 H121081 0.529 9.182 19.903 -0.7741 -1.1227 0.2721 37006TIP3 H221082 0.407 9.268 19.882 0.5894 0.9336 0.5348 37007TIP3 OH221083 3.178 0.491 2.134 0.1407 -0.8699 0.3823 37007TIP3 H121084 3.207 0.403 2.158 0.5458 -0.6026 0.8867 37007TIP3 H221085 3.208 0.547 2.206 1.8614 0.0371 -0.9491 37008TIP3 OH221086 4.244 9.109 19.996 -0.0549 0.2933 -0.6143 37008TIP3 H121087 4.184 9.178 20.023 1.0701 0.7674 0.7591 37008TIP3 H221088 4.332 9.145 20.011 0.5672 -1.1507 -0.5568 37009TIP3 OH221089 2.431 8.294 19.586 0.2398 -0.4551 -0.0795 37009TIP3 H121090 2.411 8.383 19.557 0.1024 -0.4482 0.0388 37009TIP3 H221091 2.482 8.306 19.667 1.5160 -0.4481 -0.8542 37010TIP3 OH221092 1.359 7.759 21.378 -0.6268 -0.0476 -0.1836 37010TIP3 H121093 1.332 7.848 21.400 -0.8042 0.1101 -1.0439 37010TIP3 H221094 1.416 7.769 21.302 -0.2383 -0.6268 0.0212 37011TIP3 OH221095 7.642 5.993 19.310 0.2594 0.1661 -0.1490 37011TIP3 H121096 7.547 6.000 19.316 0.3761 0.9283 1.3308 37011TIP3 H221097 7.665 5.919 19.365 0.3804 -1.6567 -2.4878 37012TIP3 OH221098 3.422 2.860 0.904 -0.2101 -0.1709 -0.0452 37012TIP3 H121099 3.401 2.899 0.989 3.2932 -1.0972 1.4189 37012TIP3 H221100 3.431 2.934 0.845 -0.7053 0.6383 0.8645 37013TIP3 OH221101 3.922 1.441 2.622 -0.1554 0.3300 0.0891 37013TIP3 H121102 4.017 1.446 2.630 0.0034 -0.5658 -0.9149 37013TIP3 H221103 3.907 1.426 2.529 -1.3830 2.1507 -0.0675 37014TIP3 OH221104 3.704 5.727 0.802 0.3809 0.4218 0.1629 37014TIP3 H121105 3.779 5.712 0.745 -0.0695 0.7875 -0.5329 37014TIP3 H221106 3.742 5.764 0.882 1.0261 -0.2358 0.1695 37015TIP3 OH221107 6.065 5.177 21.245 0.0101 0.1952 -0.8659 37015TIP3 H121108 6.120 5.216 21.313 0.0389 1.1955 -1.4378 37015TIP3 H221109 6.098 5.216 21.163 -1.3110 0.5593 -1.2521 37016TIP3 OH221110 6.366 4.908 2.406 -0.1420 -0.6760 -0.1150 37016TIP3 H121111 6.358 4.845 2.335 -0.4194 -0.2107 -0.5060 37016TIP3 H221112 6.385 4.991 2.362 -1.2337 -0.1962 0.2790 37017TIP3 OH221113 3.409 10.885 20.633 -0.1087 0.7313 0.6018 37017TIP3 H121114 3.497 10.919 20.649 0.8280 -1.4392 0.4331 37017TIP3 H221115 3.373 10.870 20.721 -1.6131 4.4659 0.7845 37018TIP3 OH221116 11.492 8.159 -0.023 -0.0845 -0.0689 -0.0883 37018TIP3 H121117 11.500 8.218 0.052 -0.4140 -0.4997 0.2951 37018TIP3 H221118 11.564 8.097 -0.013 1.0226 0.9959 -1.1747 37019TIP3 OH221119 7.291 3.356 21.898 0.4445 0.3997 -0.4321 37019TIP3 H121120 7.209 3.389 21.934 0.1937 0.1569 -0.7779 37019TIP3 H221121 7.317 3.421 21.833 -0.4282 -0.4358 -1.6384 37020TIP3 OH221122 1.300 1.592 4.081 -0.4673 0.1598 -1.0699 37020TIP3 H121123 1.384 1.548 4.066 -0.4063 0.3866 -1.4086 37020TIP3 H221124 1.322 1.668 4.134 -0.5987 -0.3094 -0.3250 37021TIP3 OH221125 0.689 3.695 20.887 -0.3452 0.2493 -0.0195 37021TIP3 H121126 0.594 3.687 20.873 -0.0116 -0.8714 -2.0158 37021TIP3 H221127 0.724 3.720 20.802 1.1425 0.9837 0.7700 37022TIP3 OH221128 1.572 6.461 1.398 0.0677 0.2543 -0.4577 37022TIP3 H121129 1.599 6.533 1.342 -0.5820 -0.4459 -1.7067 37022TIP3 H221130 1.476 6.464 1.398 0.0479 0.3578 0.7943 37023TIP3 OH221131 2.778 2.053 20.548 0.3197 -0.1436 0.3180 37023TIP3 H121132 2.795 2.139 20.587 -1.9613 0.3680 0.3253 37023TIP3 H221133 2.789 1.992 20.620 -0.5941 0.4342 0.9600 37024TIP3 OH221134 11.256 10.476 19.592 -0.8949 0.7033 0.0231 37024TIP3 H121135 11.206 10.556 19.577 0.5042 1.4323 -0.8752 37024TIP3 H221136 11.223 10.414 19.527 -1.6251 0.6924 0.3923 37025TIP3 OH221137 5.850 2.394 2.714 0.0844 -0.2920 -0.2263 37025TIP3 H121138 5.768 2.345 2.719 0.0409 -0.4279 -1.6418 37025TIP3 H221139 5.824 2.486 2.718 0.0754 -0.3432 1.4392 37026TIP3 OH221140 8.700 4.601 22.140 -0.2281 -0.2332 -0.1413 37026TIP3 H121141 8.688 4.507 22.153 1.3056 -0.6410 -1.3361 37026TIP3 H221142 8.629 4.627 22.082 0.5060 -1.1045 -1.4704 37027TIP3 OH221143 6.767 3.601 1.248 0.0898 0.4188 -0.0321 37027TIP3 H121144 6.782 3.613 1.341 -0.4298 -1.8311 0.4063 37027TIP3 H221145 6.671 3.593 1.240 0.2330 -1.4501 -0.4028 37028TIP3 OH221146 4.984 6.992 2.679 0.3475 -0.0570 -0.3626 37028TIP3 H121147 4.947 6.974 2.592 -2.6335 -0.5483 0.8821 37028TIP3 H221148 4.920 6.956 2.740 1.6999 1.4232 2.0796 37029TIP3 OH221149 8.748 9.588 2.000 -0.5991 0.4979 -0.2032 37029TIP3 H121150 8.666 9.626 1.967 -0.7053 1.8866 1.5218 37029TIP3 H221151 8.814 9.614 1.935 -1.3386 0.2769 -1.0594 37030TIP3 OH221152 2.577 3.129 19.938 -0.2441 0.2002 0.1975 37030TIP3 H121153 2.645 3.196 19.936 0.7436 -0.7917 -0.2424 37030TIP3 H221154 2.545 3.130 20.028 0.6614 0.3813 0.5267 37031TIP3 OH221155 5.815 4.165 0.968 0.1811 0.4152 -0.0254 37031TIP3 H121156 5.906 4.180 0.943 1.1274 -1.6996 1.7797 37031TIP3 H221157 5.807 4.208 1.053 -0.6746 0.9671 -0.3744 37032TIP3 OH221158 8.088 1.386 20.608 0.2844 1.1019 -0.3017 37032TIP3 H121159 8.160 1.440 20.641 0.6568 1.1443 -1.1369 37032TIP3 H221160 8.031 1.372 20.683 1.9392 -0.1936 0.7742 37033TIP3 OH221161 10.258 3.111 0.869 -0.8425 0.3487 -0.6864 37033TIP3 H121162 10.272 3.205 0.864 -1.5065 0.4059 -1.9652 37033TIP3 H221163 10.329 3.079 0.923 1.1013 1.2456 -2.5601 37034TIP3 OH221164 0.760 5.201 17.922 0.0222 -0.6758 -0.0603 37034TIP3 H121165 0.772 5.108 17.942 -2.2533 -0.7071 1.5109 37034TIP3 H221166 0.665 5.213 17.918 0.2058 1.8148 1.0143 37035TIP3 OH221167 0.582 5.546 19.262 0.0600 -0.0330 -0.2379 37035TIP3 H121168 0.676 5.559 19.249 0.7097 -1.3756 2.2930 37035TIP3 H221169 0.568 5.567 19.355 -1.9781 -0.5661 -0.3811 37036TIP3 OH221170 5.356 5.740 20.268 -0.2257 -0.3620 0.2961 37036TIP3 H121171 5.426 5.692 20.222 -0.2146 0.1771 -0.2685 37036TIP3 H221172 5.276 5.712 20.225 -0.2564 -0.1769 0.2322 37037TIP3 OH221173 9.341 5.008 2.686 0.0171 0.3084 -0.4364 37037TIP3 H121174 9.312 5.065 2.614 -0.1254 0.2033 -0.4623 37037TIP3 H221175 9.437 5.005 2.677 0.0816 1.0055 -0.0935 37038TIP3 OH221176 7.083 8.856 19.612 -0.1600 -0.3282 0.3861 37038TIP3 H121177 7.154 8.817 19.664 -1.1823 -0.4690 1.7168 37038TIP3 H221178 7.122 8.935 19.575 1.7064 -2.0878 -1.6928 37039TIP3 OH221179 10.100 6.586 19.578 -0.6516 1.3925 0.0561 37039TIP3 H121180 10.095 6.675 19.543 0.9337 1.5188 0.0866 37039TIP3 H221181 10.051 6.533 19.515 -2.6075 2.4141 0.6302 37040TIP3 OH221182 6.950 10.153 2.991 -0.1131 0.6673 0.1421 37040TIP3 H121183 7.006 10.197 2.927 -1.6444 1.1013 -0.9343 37040TIP3 H221184 6.869 10.203 2.992 -2.4188 -2.6081 -1.9952 37041TIP3 OH221185 1.909 0.948 0.551 0.1212 -0.7791 0.4605 37041TIP3 H121186 1.867 0.971 0.469 0.3067 -0.7003 0.3855 37041TIP3 H221187 1.989 1.002 0.553 0.6416 -1.5192 0.2127 37042TIP3 OH221188 10.316 3.736 20.149 -0.1376 -0.2602 0.0688 37042TIP3 H121189 10.323 3.654 20.101 2.1706 -0.9772 1.4709 37042TIP3 H221190 10.231 3.730 20.194 0.2940 -2.2220 0.6994 37043TIP3 OH221191 8.434 11.087 3.162 -1.0993 0.3292 -0.3211 37043TIP3 H121192 8.437 11.042 3.247 0.0798 1.5781 0.3282 37043TIP3 H221193 8.524 11.114 3.146 -1.9693 4.2291 0.3263 37044TIP3 OH221194 11.179 5.795 1.580 -0.7054 0.1321 0.1591 37044TIP3 H121195 11.196 5.884 1.611 0.3020 0.2797 -0.7500 37044TIP3 H221196 11.254 5.744 1.611 -1.3144 -0.4343 0.7397 37045TIP3 OH221197 0.278 10.807 21.252 -0.5872 0.0529 -0.2644 37045TIP3 H121198 0.352 10.746 21.248 0.4054 1.2812 -2.4150 37045TIP3 H221199 0.205 10.758 21.215 0.2909 0.1885 -2.3224 37046TIP3 OH221200 9.871 5.814 2.802 0.7700 0.4732 0.1354 37046TIP3 H121201 9.812 5.838 2.873 0.0552 0.9674 -0.5978 37046TIP3 H221202 9.905 5.728 2.827 -0.0923 0.2795 0.6942 37047TIP3 OH221203 5.227 11.129 20.380 0.0193 -0.5939 -0.1751 37047TIP3 H121204 5.280 11.166 20.309 -1.8108 1.4737 -0.5297 37047TIP3 H221205 5.239 11.034 20.370 2.1645 -0.2727 -1.3617 37048TIP3 OH221206 5.043 3.459 3.300 -0.1087 -0.5405 0.1522 37048TIP3 H121207 4.956 3.498 3.289 1.3783 3.3527 0.6387 37048TIP3 H221208 5.034 3.404 3.378 -1.8619 0.7511 0.9471 37049TIP3 OH221209 0.741 1.972 2.217 0.0968 0.0794 0.0619 37049TIP3 H121210 0.695 1.973 2.301 0.7155 0.6284 0.4057 37049TIP3 H221211 0.691 1.911 2.163 -1.6551 1.3847 0.0748 37050TIP3 OH221212 7.753 1.708 21.171 0.2225 0.4272 -0.6002 37050TIP3 H121213 7.705 1.682 21.092 -1.0662 -0.3553 0.3954 37050TIP3 H221214 7.819 1.640 21.182 0.7949 0.8489 -1.2981 37051TIP3 OH221215 3.059 3.452 1.335 0.1318 -0.1894 -0.1181 37051TIP3 H121216 2.967 3.473 1.352 1.3102 3.9914 2.7358 37051TIP3 H221217 3.075 3.373 1.387 -1.7488 -0.9587 -0.6065 37052TIP3 OH221218 5.541 0.867 2.356 -0.0892 -0.4690 0.3134 37052TIP3 H121219 5.533 0.865 2.451 0.8741 -0.5775 0.4051 37052TIP3 H221220 5.636 0.867 2.340 -0.2305 0.3935 -0.6239 37053TIP3 OH221221 3.656 9.240 0.935 -0.2112 0.5417 0.1533 37053TIP3 H121222 3.732 9.275 0.982 -0.4899 2.8051 -0.9374 37053TIP3 H221223 3.581 9.265 0.989 -0.4591 2.3451 -0.9207 37054TIP3 OH221224 2.833 9.698 20.477 -0.1221 -0.1133 -0.5731 37054TIP3 H121225 2.922 9.668 20.456 -0.2806 -0.8133 -0.2545 37054TIP3 H221226 2.822 9.777 20.423 0.2835 -0.6467 -1.4589 37055TIP3 OH221227 10.229 3.755 1.244 0.5273 -0.2028 -0.2476 37055TIP3 H121228 10.272 3.716 1.320 0.7619 -2.5972 -1.5094 37055TIP3 H221229 10.159 3.694 1.221 -0.5850 1.2911 -1.0144 37056TIP3 OH221230 9.079 5.404 22.123 -0.2040 0.4933 -0.1526 37056TIP3 H121231 9.052 5.314 22.104 -0.4071 0.8068 -1.4923 37056TIP3 H221232 9.140 5.425 22.053 -0.4672 1.5271 -0.0853 37057TIP3 OH221233 10.081 3.911 3.877 0.0010 -0.4151 0.4721 37057TIP3 H121234 10.111 3.995 3.912 -1.8591 -0.1885 1.6690 37057TIP3 H221235 10.148 3.886 3.813 -0.5577 3.1631 -1.7965 37058TIP3 OH221236 5.420 5.139 1.821 -0.0149 -0.0643 0.4409 37058TIP3 H121237 5.368 5.059 1.820 0.9525 -0.7233 0.5472 37058TIP3 H221238 5.402 5.181 1.737 -0.1591 -0.6471 0.1769 37059TIP3 OH221239 9.743 0.602 2.252 0.3155 0.0950 0.7483 37059TIP3 H121240 9.795 0.639 2.323 2.0289 0.2149 -0.5138 37059TIP3 H221241 9.749 0.666 2.181 3.2511 -2.2984 -1.4552 37060TIP3 OH221242 6.740 10.385 1.981 0.1030 0.0555 -0.4056 37060TIP3 H121243 6.794 10.422 1.911 -0.5178 0.3024 -0.7564 37060TIP3 H221244 6.727 10.457 2.042 0.2164 -0.0189 -0.2938 37061TIP3 OH221245 3.488 6.237 0.870 0.0741 0.0189 0.0668 37061TIP3 H121246 3.422 6.306 0.864 -0.2742 -0.1272 1.7792 37061TIP3 H221247 3.449 6.171 0.927 1.0497 -0.8378 -0.2292 37062TIP3 OH221248 4.155 8.071 3.624 0.8651 0.1574 0.6691 37062TIP3 H121249 4.060 8.067 3.619 0.9440 -1.0536 -1.0349 37062TIP3 H221250 4.177 8.024 3.704 0.0568 -0.5342 0.5051 37063TIP3 OH221251 5.739 10.866 20.277 0.2724 -0.2515 0.0719 37063TIP3 H121252 5.765 10.859 20.185 -0.9750 -0.9159 -0.2494 37063TIP3 H221253 5.762 10.956 20.302 0.8818 -0.1584 -0.7929 37064TIP3 OH221254 10.258 5.250 20.095 0.4449 -0.0420 0.6186 37064TIP3 H121255 10.163 5.234 20.092 0.4562 -0.0170 -0.5061 37064TIP3 H221256 10.272 5.321 20.032 1.2743 -0.4007 0.3888 37065TIP3 OH221257 5.799 6.016 20.392 -0.0738 0.0927 -0.0791 37065TIP3 H121258 5.886 5.988 20.420 -0.4141 1.4563 2.6250 37065TIP3 H221259 5.738 5.958 20.438 -0.6360 0.3240 -0.5121 37066TIP3 OH221260 3.533 7.347 19.763 -0.4882 -0.2501 -0.5867 37066TIP3 H121261 3.572 7.266 19.728 -0.8085 -0.4681 -0.4420 37066TIP3 H221262 3.455 7.318 19.809 -0.1164 0.0467 0.2454 37067TIP3 OH221263 10.911 3.117 19.695 0.2124 0.0932 -0.5667 37067TIP3 H121264 10.857 3.149 19.622 -1.0526 0.4305 0.4849 37067TIP3 H221265 10.894 3.179 19.766 1.5651 -0.1324 -0.0228 37068TIP3 OH221266 4.286 8.591 21.535 0.0087 -0.1671 -0.5394 37068TIP3 H121267 4.338 8.541 21.598 0.7597 -0.4569 -1.3529 37068TIP3 H221268 4.301 8.546 21.451 -2.7653 -1.1737 -0.5801 37069TIP3 OH221269 0.027 4.264 19.019 0.6172 0.3101 0.2031 37069TIP3 H121270 0.121 4.277 19.008 0.7703 0.1442 1.1824 37069TIP3 H221271 0.016 4.169 19.023 0.5092 0.3447 0.8281 37070TIP3 OH221272 9.191 0.108 19.747 -0.1991 -0.5024 0.7302 37070TIP3 H121273 9.276 0.137 19.780 -0.6656 0.2535 1.3203 37070TIP3 H221274 9.179 0.158 19.666 -0.7646 0.6112 1.4687 37071TIP3 OH221275 0.604 9.810 20.765 0.7511 -0.2863 -0.2609 37071TIP3 H121276 0.546 9.864 20.711 1.0975 -1.1998 -1.6225 37071TIP3 H221277 0.574 9.823 20.854 -1.3079 -0.4212 -0.8812 37072TIP3 OH221278 3.352 2.534 20.929 -0.2407 -0.1743 -0.1041 37072TIP3 H121279 3.362 2.449 20.972 0.6516 0.1708 0.4031 37072TIP3 H221280 3.377 2.598 20.996 -1.5624 0.5351 -0.2642 37073TIP3 OH221281 7.109 1.586 20.137 0.0438 0.6023 -0.0151 37073TIP3 H121282 7.067 1.529 20.073 1.0063 0.2160 -0.3327 37073TIP3 H221283 7.046 1.593 20.209 -0.2548 -0.5577 -0.1431 37074TIP3 OH221284 7.560 2.878 2.714 0.1324 -0.2630 0.3908 37074TIP3 H121285 7.479 2.880 2.663 0.6510 1.5726 -0.4399 37074TIP3 H221286 7.615 2.946 2.675 2.1120 -1.4700 0.9082 37075TIP3 OH221287 4.239 3.209 3.952 0.1088 0.2608 -0.0711 37075TIP3 H121288 4.239 3.115 3.934 -0.0733 0.4478 -1.1065 37075TIP3 H221289 4.289 3.247 3.880 2.8575 0.7046 1.9269 37076TIP3 OH221290 1.280 0.351 20.729 0.2533 0.0840 0.5007 37076TIP3 H121291 1.210 0.289 20.707 -1.3191 1.1575 2.1490 37076TIP3 H221292 1.234 0.431 20.754 1.8384 0.0003 4.3552 37077TIP3 OH221293 2.362 10.853 19.855 -0.1403 0.0704 0.3296 37077TIP3 H121294 2.412 10.906 19.793 1.0588 0.0610 1.2511 37077TIP3 H221295 2.272 10.853 19.821 0.3688 0.5790 -1.0390 37078TIP3 OH221296 3.106 4.674 20.233 0.7614 -0.0366 0.1501 37078TIP3 H121297 3.063 4.592 20.255 0.5669 0.1484 0.4639 37078TIP3 H221298 3.039 4.726 20.189 1.0172 -0.2247 -0.4722 37079TIP3 OH221299 11.313 7.947 22.432 0.5223 -0.4184 -0.1200 37079TIP3 H121300 11.388 7.887 22.430 1.4403 0.7046 -0.7851 37079TIP3 H221301 11.347 8.027 22.473 0.3728 0.9349 -2.4374 37080TIP3 OH221302 10.325 3.432 20.276 -0.0863 -0.0243 0.0217 37080TIP3 H121303 10.369 3.369 20.218 1.9844 -2.0072 3.4034 37080TIP3 H221304 10.386 3.505 20.282 0.3480 -0.4369 0.7150 37081TIP3 OH221305 2.477 11.482 20.271 -0.2138 0.5824 0.3472 37081TIP3 H121306 2.484 11.493 20.176 -1.8711 1.3070 0.2860 37081TIP3 H221307 2.520 11.398 20.288 -2.7130 -1.2296 -1.5078 37082TIP3 OH221308 8.030 7.933 1.236 0.3929 -0.6682 -0.1879 37082TIP3 H121309 8.009 7.840 1.239 0.8518 -0.7527 2.0508 37082TIP3 H221310 8.115 7.938 1.193 0.8898 -1.4176 0.6829 37083TIP3 OH221311 3.667 6.605 2.279 0.3144 -0.4907 -0.3320 37083TIP3 H121312 3.672 6.530 2.339 0.3126 -0.1314 0.1236 37083TIP3 H221313 3.574 6.622 2.269 0.3311 -0.0982 0.1409 37084TIP3 OH221314 8.399 3.496 21.409 -0.4375 0.2516 -0.2712 37084TIP3 H121315 8.469 3.542 21.454 0.3654 -2.4381 1.4766 37084TIP3 H221316 8.334 3.478 21.478 -1.1383 -0.4377 -1.0836 37085TIP3 OH221317 3.138 1.398 21.820 -0.0748 0.4579 0.7337 37085TIP3 H121318 3.195 1.430 21.751 0.9846 -0.6682 1.0580 37085TIP3 H221319 3.155 1.457 21.894 0.0242 0.6521 0.5587 37086TIP3 OH221320 2.283 5.846 21.545 -0.4101 0.2137 -0.3310 37086TIP3 H121321 2.196 5.806 21.547 -0.9027 1.2565 0.1752 37086TIP3 H221322 2.292 5.877 21.455 -0.8032 0.5920 -0.2445 37087TIP3 OH221323 8.664 2.718 19.637 0.3321 -0.0857 0.0731 37087TIP3 H121324 8.582 2.682 19.671 0.5082 -0.7244 -0.1743 37087TIP3 H221325 8.730 2.693 19.702 0.6206 -1.0631 -0.5706 37088TIP3 OH221326 4.089 0.911 2.443 0.1706 -0.4218 0.3058 37088TIP3 H121327 4.010 0.901 2.389 0.4282 2.0031 -0.6633 37088TIP3 H221328 4.068 0.866 2.525 -2.9751 1.5561 0.7848 37089TIP3 OH221329 10.853 6.221 21.249 0.2352 0.6648 0.0605 37089TIP3 H121330 10.930 6.186 21.204 0.1543 0.1570 0.3042 37089TIP3 H221331 10.803 6.143 21.273 0.3457 0.9076 1.1448 37090TIP3 OH221332 6.095 10.526 20.934 -0.3273 0.0799 -0.0416 37090TIP3 H121333 6.029 10.532 20.865 -0.9697 -0.7902 0.4846 37090TIP3 H221334 6.110 10.617 20.961 -0.6605 0.3557 -0.7601 37091TIP3 OH221335 2.268 9.309 0.398 0.5315 -0.3324 0.3271 37091TIP3 H121336 2.227 9.354 0.323 0.1236 -0.0005 0.7451 37091TIP3 H221337 2.308 9.379 0.449 -1.2999 -0.2402 1.7342 37092TIP3 OH221338 8.797 11.382 21.571 -0.6365 0.1832 0.3275 37092TIP3 H121339 8.858 11.308 21.567 1.0132 1.4938 0.2474 37092TIP3 H221340 8.781 11.404 21.480 0.9425 1.5138 0.3323 37093TIP3 OH221341 0.436 3.648 0.673 0.4195 0.3959 0.4824 37093TIP3 H121342 0.424 3.742 0.663 -1.8036 0.4554 2.7184 37093TIP3 H221343 0.360 3.609 0.629 0.8478 -0.3099 0.3465 37094TIP3 OH221344 6.691 4.185 20.265 -0.2875 0.4089 -0.3991 37094TIP3 H121345 6.603 4.152 20.248 0.9086 -1.8630 -2.9025 37094TIP3 H221346 6.732 4.117 20.318 0.9291 -0.2528 -2.0908 37095TIP3 OH221347 3.999 1.834 19.710 -0.2543 -0.4256 0.8506 37095TIP3 H121348 4.003 1.744 19.744 0.7914 -0.1053 1.6417 37095TIP3 H221349 4.090 1.864 19.712 -0.0769 -0.4228 -2.4512 37096TIP3 OH221350 3.193 10.092 1.796 -0.0242 -0.2551 0.2919 37096TIP3 H121351 3.127 10.037 1.752 -0.2057 -0.2843 0.5968 37096TIP3 H221352 3.217 10.042 1.874 -0.3872 0.2125 0.7117 37097TIP3 OH221353 3.394 0.887 18.379 0.0448 0.2267 0.2117 37097TIP3 H121354 3.317 0.944 18.374 0.2515 0.4045 -1.6915 37097TIP3 H221355 3.371 0.810 18.327 1.8762 1.2647 -2.3851 37098TIP3 OH221356 3.387 6.351 2.558 0.0929 -0.2290 -0.7372 37098TIP3 H121357 3.332 6.400 2.619 0.4100 0.4703 -1.0078 37098TIP3 H221358 3.344 6.265 2.552 -1.2643 0.4516 -1.3264 37099TIP3 OH221359 6.119 5.823 0.738 -0.0863 -0.1132 0.3472 37099TIP3 H121360 6.050 5.778 0.787 -1.6461 0.0744 -1.5554 37099TIP3 H221361 6.115 5.785 0.650 1.7386 0.4736 -0.0454 37100TIP3 OH221362 7.847 4.392 0.571 -0.0790 0.2475 -0.2467 37100TIP3 H121363 7.836 4.298 0.555 -1.1575 0.3113 0.0327 37100TIP3 H221364 7.872 4.399 0.663 -2.6778 0.3350 0.5457 37101TIP3 OH221365 4.789 6.763 21.185 0.6884 -0.4778 0.1683 37101TIP3 H121366 4.742 6.681 21.204 -3.1791 1.8827 2.1575 37101TIP3 H221367 4.840 6.780 21.264 0.1812 -0.2296 0.4510 37102TIP3 OH221368 10.446 9.001 22.240 0.5540 -0.2957 0.2015 37102TIP3 H121369 10.438 8.928 22.302 0.7283 1.0755 1.9115 37102TIP3 H221370 10.430 8.961 22.154 0.7921 -2.3591 1.0551 37103TIP3 OH221371 5.925 3.886 16.173 0.1439 -0.0076 0.3769 37103TIP3 H121372 5.996 3.944 16.144 0.9918 -1.4872 -0.6271 37103TIP3 H221373 5.948 3.801 16.136 -1.6270 -0.7493 0.9288 37104TIP3 OH221374 0.693 5.615 0.125 -0.5773 -0.1096 0.1629 37104TIP3 H121375 0.740 5.643 0.204 -1.6102 -0.0436 0.7738 37104TIP3 H221376 0.762 5.601 0.060 0.3471 -0.6818 1.2258 37105TIP3 OH221377 4.387 5.557 20.300 -0.3154 0.3044 0.3589 37105TIP3 H121378 4.441 5.623 20.344 1.4877 1.4572 -3.2117 37105TIP3 H221379 4.449 5.506 20.247 -2.3411 -0.4253 -1.4718 37106TIP3 OH221380 5.679 6.869 0.300 -0.1703 -0.0654 0.6891 37106TIP3 H121381 5.680 6.964 0.299 -2.0578 -0.0213 0.7171 37106TIP3 H221382 5.757 6.845 0.352 0.1605 1.4430 0.9268 37107TIP3 OH221383 6.413 0.438 19.636 -0.3278 -0.0312 -0.5542 37107TIP3 H121384 6.443 0.381 19.708 0.5612 -1.0327 -1.6566 37107TIP3 H221385 6.473 0.512 19.638 1.0668 -1.0729 -1.5151 37108TIP3 OH221386 10.517 3.595 22.077 -0.4003 0.0764 0.8632 37108TIP3 H121387 10.542 3.570 21.988 -4.2132 -2.6302 0.3129 37108TIP3 H221388 10.567 3.537 22.134 -0.3751 -0.4716 0.2908 37109TIP3 OH221389 1.622 5.489 1.775 0.0290 -0.0963 -0.3832 37109TIP3 H121390 1.553 5.457 1.833 0.1292 -1.1075 -0.8000 37109TIP3 H221391 1.666 5.557 1.826 0.4663 -1.3277 0.9521 37110TIP3 OH221392 7.974 9.977 19.724 0.2714 -0.4406 -0.2786 37110TIP3 H121393 8.045 9.913 19.725 -0.4544 -1.2753 -0.6473 37110TIP3 H221394 8.017 10.061 19.738 1.3885 -0.8796 -0.9241 37111TIP3 OH221395 1.839 8.201 20.085 0.3682 0.2854 -0.7907 37111TIP3 H121396 1.929 8.234 20.088 1.1715 -1.8155 -0.2372 37111TIP3 H221397 1.837 8.130 20.148 -2.0852 1.1123 0.1972 37112TIP3 OH221398 8.734 0.079 1.718 0.0367 0.6444 0.4649 37112TIP3 H121399 8.805 0.093 1.655 2.3721 -0.4566 2.6798 37112TIP3 H221400 8.747 0.146 1.784 0.0544 -0.5424 1.7118 37113TIP3 OH221401 5.574 2.786 19.519 0.0173 -0.4842 -0.5651 37113TIP3 H121402 5.512 2.859 19.528 1.6557 0.9722 -0.7245 37113TIP3 H221403 5.650 2.811 19.572 1.0553 -1.5975 -1.4650 37114TIP3 OH221404 2.164 9.384 2.156 -0.1541 0.2244 -0.4024 37114TIP3 H121405 2.246 9.407 2.111 -1.0250 -0.5167 -2.4930 37114TIP3 H221406 2.095 9.412 2.095 -1.6770 3.3436 2.4134 37115TIP3 OH221407 5.424 5.479 0.316 -0.6147 -0.4093 0.0669 37115TIP3 H121408 5.499 5.535 0.296 -1.4310 0.4716 -0.6309 37115TIP3 H221409 5.357 5.505 0.253 -1.2688 -1.6949 0.1915 37116TIP3 OH221410 3.374 8.344 2.123 -0.1218 0.4778 0.1345 37116TIP3 H121411 3.399 8.340 2.215 -0.8281 -1.8033 0.2914 37116TIP3 H221412 3.310 8.415 2.118 -1.1215 -0.2671 1.6936 37117TIP3 OH221413 6.708 5.948 21.782 0.1533 0.1297 -0.3620 37117TIP3 H121414 6.702 6.035 21.743 0.2215 0.3931 0.1981 37117TIP3 H221415 6.618 5.915 21.782 0.0646 0.3704 -0.2040 37118TIP3 OH221416 0.347 1.113 19.922 0.2336 -0.0403 0.3873 37118TIP3 H121417 0.293 1.078 19.992 0.5997 -2.2266 -0.3460 37118TIP3 H221418 0.436 1.083 19.943 0.3427 -0.7638 -0.9951 37119TIP3 OH221419 3.739 7.621 0.570 -0.1844 -0.1928 0.9722 37119TIP3 H121420 3.647 7.626 0.545 -0.9090 -0.3427 3.3242 37119TIP3 H221421 3.765 7.531 0.550 0.4790 0.6504 -2.6290 37120TIP3 OH221422 6.970 3.651 2.885 -0.0246 0.1873 -0.1791 37120TIP3 H121423 7.058 3.649 2.923 -0.2723 -0.8693 0.3859 37120TIP3 H221424 6.951 3.560 2.863 -1.3251 0.2540 0.5429 37121TIP3 OH221425 5.826 11.340 21.105 -0.1029 -0.0469 0.8155 37121TIP3 H121426 5.734 11.365 21.093 0.2101 0.4612 -0.6896 37121TIP3 H221427 5.823 11.245 21.118 -0.6877 -0.4685 -1.8225 37122TIP3 OH221428 10.264 5.587 1.880 0.0855 0.8004 -0.6790 37122TIP3 H121429 10.272 5.570 1.786 0.1496 0.0739 -0.5433 37122TIP3 H221430 10.175 5.560 1.902 1.2763 -2.8784 0.2395 37123TIP3 OH221431 6.958 0.623 21.053 -0.2207 0.3256 -0.3177 37123TIP3 H121432 6.966 0.551 21.117 -1.9877 0.5095 0.1582 37123TIP3 H221433 6.963 0.702 21.106 0.6934 0.5477 -0.7225 37124TIP3 OH221434 3.358 6.094 2.860 0.2840 -0.1967 0.0142 37124TIP3 H121435 3.271 6.064 2.833 0.3012 -0.5451 0.3361 37124TIP3 H221436 3.404 6.110 2.777 0.4181 -1.4885 -0.1791 37125TIP3 OH221437 4.648 9.739 20.634 0.5197 0.4689 0.0183 37125TIP3 H121438 4.728 9.690 20.654 -0.0360 0.2938 2.0945 37125TIP3 H221439 4.578 9.674 20.641 0.0252 1.0043 0.1344 37126TIP3 OH221440 11.258 8.567 2.308 0.5348 0.0245 0.4338 37126TIP3 H121441 11.183 8.613 2.271 0.1607 -0.8334 0.0961 37126TIP3 H221442 11.283 8.504 2.241 0.5676 -0.7658 1.1747 37127TIP3 OH221443 0.726 8.674 20.731 -0.2117 -0.0036 -0.2016 37127TIP3 H121444 0.756 8.684 20.641 0.2444 -2.1749 -0.3406 37127TIP3 H221445 0.659 8.606 20.727 -0.1934 -0.1245 1.0987 37128TIP3 OH221446 11.300 3.405 2.022 -0.0177 0.1153 0.4197 37128TIP3 H121447 11.347 3.321 2.017 -0.0264 0.1609 -0.5475 37128TIP3 H221448 11.241 3.394 2.097 -0.2161 -0.8533 0.1461 37129TIP3 OH221449 2.417 7.630 20.858 0.3400 -0.3798 0.0066 37129TIP3 H121450 2.322 7.629 20.847 0.4636 0.4251 -1.3452 37129TIP3 H221451 2.443 7.538 20.851 -0.6244 -1.1569 3.9508 37130TIP3 OH221452 10.231 0.179 1.312 -0.6155 -0.0198 0.3767 37130TIP3 H121453 10.251 0.254 1.368 -1.2242 -1.2966 2.4318 37130TIP3 H221454 10.305 0.120 1.323 -1.0661 -0.5958 0.4100 37131TIP3 OH221455 1.591 8.194 2.752 -0.7421 -0.0606 -0.0595 37131TIP3 H121456 1.625 8.173 2.838 0.4415 1.5117 -0.0962 37131TIP3 H221457 1.597 8.112 2.703 1.8615 -0.1936 0.3223 37132TIP3 OH221458 9.254 1.981 21.676 0.0289 -0.1005 -0.4648 37132TIP3 H121459 9.246 1.920 21.603 1.1504 -1.1151 0.2145 37132TIP3 H221460 9.267 1.925 21.753 -0.4993 0.9508 0.4332 37133TIP3 OH221461 3.302 0.206 2.939 0.6538 -0.4972 -0.0104 37133TIP3 H121462 3.390 0.176 2.919 0.9716 0.2834 0.1672 37133TIP3 H221463 3.295 0.200 3.034 1.5906 2.1766 0.3109 37134TIP3 OH221464 9.705 7.266 22.200 0.6192 -0.2712 -0.2717 37134TIP3 H121465 9.776 7.203 22.216 1.3173 0.0277 -2.0265 37134TIP3 H221466 9.629 7.212 22.180 -0.5124 -0.7279 4.1801 37135TIP3 OH221467 6.731 7.114 2.835 0.5857 0.1992 -0.2142 37135TIP3 H121468 6.771 7.111 2.922 1.6477 0.4565 -0.6763 37135TIP3 H221469 6.793 7.068 2.778 -0.5555 -0.8109 -0.6742 37136TIP3 OH221470 5.036 2.481 21.268 -0.2938 -0.2620 0.6591 37136TIP3 H121471 5.063 2.435 21.188 1.3486 2.0621 -0.2232 37136TIP3 H221472 4.940 2.482 21.264 -0.2628 -0.9625 -0.8207 37137TIP3 OH221473 0.594 9.531 19.861 -0.1181 0.0290 -0.0304 37137TIP3 H121474 0.517 9.580 19.888 0.2862 1.4941 -1.3601 37137TIP3 H221475 0.658 9.547 19.931 -0.5361 0.0024 0.3666 37138TIP3 OH221476 3.216 9.900 21.427 -0.1650 0.2342 0.3324 37138TIP3 H121477 3.141 9.855 21.467 0.9027 -2.0973 -0.0849 37138TIP3 H221478 3.276 9.914 21.500 -0.2503 0.4186 0.3663 37139TIP3 OH221479 6.376 4.435 1.945 0.0686 -0.2985 -0.0305 37139TIP3 H121480 6.404 4.526 1.951 0.2902 -0.4604 2.1670 37139TIP3 H221481 6.280 4.440 1.936 -0.1856 0.2021 2.2199 37140TIP3 OH221482 3.082 2.346 19.337 -0.4246 0.6154 0.5013 37140TIP3 H121483 3.111 2.307 19.255 -0.0805 2.1540 -0.1498 37140TIP3 H221484 3.018 2.285 19.372 1.0873 -1.2115 0.2580 37141TIP3 OH221485 3.782 9.687 18.530 -0.4158 0.1538 -0.0228 37141TIP3 H121486 3.711 9.673 18.593 -0.1195 -1.6798 -0.0327 37141TIP3 H221487 3.830 9.604 18.531 0.7114 0.7739 -1.2777 37142TIP3 OH221488 3.362 5.508 1.791 -0.2120 0.5185 -0.1571 37142TIP3 H121489 3.399 5.427 1.825 -0.6428 0.4421 0.1404 37142TIP3 H221490 3.269 5.489 1.779 -0.1877 0.7484 -0.7733 37143TIP3 OH221491 3.593 11.163 19.706 0.2035 -0.9613 -0.0463 37143TIP3 H121492 3.591 11.257 19.691 -2.0363 -1.2200 -1.7767 37143TIP3 H221493 3.569 11.124 19.622 -2.9207 -2.9241 1.5687 37144TIP3 OH221494 0.789 10.584 1.992 -0.0359 -0.2440 -0.0840 37144TIP3 H121495 0.702 10.560 1.959 0.0360 -2.9939 1.4537 37144TIP3 H221496 0.843 10.506 1.977 1.8633 0.9611 0.1417 37145TIP3 OH221497 6.726 2.246 0.586 -0.0260 -0.0103 -0.0558 37145TIP3 H121498 6.818 2.225 0.569 -0.0795 -0.0178 -0.3333 37145TIP3 H221499 6.729 2.305 0.662 0.2507 0.4762 -0.4383 37146TIP3 OH221500 1.223 6.465 1.887 0.6015 0.2801 -0.0422 37146TIP3 H121501 1.210 6.501 1.799 -1.0152 -1.6485 -0.6583 37146TIP3 H221502 1.295 6.402 1.877 0.4655 0.1132 0.0372 37147TIP3 OH221503 0.484 0.941 1.354 0.1830 -0.4539 -0.2529 37147TIP3 H121504 0.469 0.847 1.343 -0.0150 -0.4565 0.0174 37147TIP3 H221505 0.445 0.962 1.439 -0.0843 -0.0628 -0.4634 37148TIP3 OH221506 0.557 4.845 2.120 -0.1044 -0.1726 0.1104 37148TIP3 H121507 0.653 4.847 2.116 0.0549 -0.3398 2.4922 37148TIP3 H221508 0.536 4.757 2.153 -0.8755 0.7343 2.2032 37149TIP3 OH221509 9.824 9.189 1.313 0.2234 0.0533 -0.1244 37149TIP3 H121510 9.774 9.123 1.360 0.5241 -0.9574 -1.1810 37149TIP3 H221511 9.770 9.268 1.317 -1.6209 -1.0632 -1.4674 37150TIP3 OH221512 4.731 4.048 20.307 0.0477 0.0556 0.1982 37150TIP3 H121513 4.660 4.104 20.338 -0.8935 -0.9014 -0.1737 37150TIP3 H221514 4.785 4.106 20.253 -1.0715 0.5541 -0.4228 37151TIP3 OH221515 6.759 10.547 18.478 0.5271 0.1513 0.2271 37151TIP3 H121516 6.671 10.537 18.442 1.2257 0.8767 -1.8375 37151TIP3 H221517 6.763 10.486 18.551 -1.0535 -1.3377 -0.8636 37152TIP3 OH221518 4.707 4.161 1.229 -0.0988 -0.1536 -0.3274 37152TIP3 H121519 4.739 4.157 1.319 -0.0149 0.1075 -0.3454 37152TIP3 H221520 4.784 4.144 1.175 0.0749 0.7508 -0.3782 37153TIP3 OH221521 0.473 6.411 19.221 -0.2980 -0.0341 0.3625 37153TIP3 H121522 0.493 6.429 19.129 1.1293 -2.0555 0.1915 37153TIP3 H221523 0.531 6.338 19.244 -1.9365 -0.8291 2.3322 37154TIP3 OH221524 9.788 6.369 20.274 0.3250 0.3846 0.2633 37154TIP3 H121525 9.754 6.456 20.296 -0.4728 0.3156 -0.6277 37154TIP3 H221526 9.832 6.340 20.354 0.9010 1.7410 0.4660 37155TIP3 OH221527 3.004 1.155 22.304 0.3211 -0.3562 -0.9554 37155TIP3 H121528 2.937 1.128 22.366 -0.3768 1.2458 -0.9805 37155TIP3 H221529 3.084 1.114 22.337 -0.5956 -2.1413 -0.8214 37156TIP3 OH221530 11.434 2.473 20.917 0.1228 -0.3572 -0.4786 37156TIP3 H121531 11.431 2.378 20.904 1.4216 -0.3543 -0.9607 37156TIP3 H221532 11.485 2.485 20.998 -0.2069 -0.0743 -0.3093 37157TIP3 OH221533 3.996 8.175 0.604 -0.3360 0.2972 -0.1340 37157TIP3 H121534 4.034 8.158 0.690 -0.4920 -2.0264 -0.4448 37157TIP3 H221535 3.906 8.143 0.611 -0.3472 0.0566 -1.1517 37158TIP3 OH221536 6.691 10.752 21.671 0.1637 -0.1140 -0.0722 37158TIP3 H121537 6.722 10.841 21.656 1.3438 -0.5471 -0.2916 37158TIP3 H221538 6.768 10.697 21.659 0.0125 -0.9755 2.3296 37159TIP3 OH221539 2.107 3.387 19.847 0.1001 -0.6312 0.5625 37159TIP3 H121540 2.132 3.356 19.934 -0.6563 -1.0880 0.6259 37159TIP3 H221541 2.018 3.355 19.835 0.1495 -0.4616 -0.3329 37160TIP3 OH221542 8.681 2.766 0.507 -0.2095 -0.3910 0.0332 37160TIP3 H121543 8.672 2.853 0.545 2.6339 -0.1257 0.2791 37160TIP3 H221544 8.722 2.713 0.576 1.6849 -0.8550 -1.3774 37161TIP3 OH221545 8.310 10.832 2.855 -0.5830 -0.6232 0.3614 37161TIP3 H121546 8.327 10.816 2.948 0.4979 -0.6577 0.1685 37161TIP3 H221547 8.332 10.924 2.842 -2.4084 -0.1262 0.4887 37162TIP3 OH221548 1.625 6.806 19.189 0.4242 0.8516 0.5914 37162TIP3 H121549 1.652 6.804 19.097 0.9572 -0.2986 0.7456 37162TIP3 H221550 1.549 6.863 19.191 0.6713 1.2407 -0.4926 37163TIP3 OH221551 3.054 9.988 20.598 -0.3365 0.0599 0.0895 37163TIP3 H121552 3.114 10.062 20.611 0.0904 -0.3798 0.7319 37163TIP3 H221553 3.110 9.910 20.611 -0.8867 -0.3620 -0.0534 37164TIP3 OH221554 2.405 0.799 19.931 -0.6635 -0.5319 -0.7840 37164TIP3 H121555 2.384 0.834 20.017 -2.0918 -0.6861 -1.0422 37164TIP3 H221556 2.483 0.745 19.945 -1.0011 -0.7320 0.4436 37165TIP3 OH221557 3.170 7.897 18.748 0.6583 0.6187 -0.7361 37165TIP3 H121558 3.111 7.892 18.823 2.6760 1.5008 1.0349 37165TIP3 H221559 3.161 7.987 18.717 1.6121 1.0099 0.0648 37166TIP3 OH221560 0.980 3.076 3.377 -0.0690 -0.3906 0.4320 37166TIP3 H121561 1.035 2.999 3.388 1.9965 0.9105 -0.1299 37166TIP3 H221562 1.029 3.147 3.420 0.1594 1.4015 -2.4941 37167TIP3 OH221563 11.270 0.531 19.550 0.5226 0.0831 0.3624 37167TIP3 H121564 11.311 0.517 19.465 -0.2371 -2.1223 0.2975 37167TIP3 H221565 11.314 0.608 19.585 2.5116 -0.3408 -1.0201 37168TIP3 OH221566 8.294 8.005 19.785 -0.0470 -0.3275 0.3109 37168TIP3 H121567 8.230 7.948 19.827 -0.1039 -2.0522 -1.9043 37168TIP3 H221568 8.348 8.038 19.857 -1.6278 -1.1312 1.9343 37169TIP3 OH221569 3.854 9.800 19.351 0.1048 -0.1054 -0.6044 37169TIP3 H121570 3.919 9.838 19.409 -0.7207 1.1908 -0.4889 37169TIP3 H221571 3.884 9.710 19.336 0.0718 -0.6771 2.2394 37170TIP3 OH221572 5.335 11.220 1.732 0.4611 0.0477 -0.1039 37170TIP3 H121573 5.399 11.271 1.683 -0.0474 -2.1504 -3.4612 37170TIP3 H221574 5.250 11.258 1.708 0.2741 0.2625 0.8455 37171TIP3 OH221575 10.448 10.327 21.207 0.2315 -0.4659 0.1171 37171TIP3 H121576 10.416 10.252 21.257 -1.2877 -0.7709 -1.2124 37171TIP3 H221577 10.473 10.291 21.122 0.4371 0.3866 -0.1948 37172TIP3 OH221578 4.931 3.768 2.233 -0.0167 0.1039 -0.5782 37172TIP3 H121579 4.844 3.748 2.267 0.2047 -0.9992 -0.6381 37172TIP3 H221580 4.988 3.764 2.310 0.2898 -1.1890 -0.8519 37173TIP3 OH221581 3.838 3.376 20.646 0.5630 -0.0966 0.0756 37173TIP3 H121582 3.822 3.309 20.713 -0.1273 0.0322 0.0479 37173TIP3 H221583 3.762 3.434 20.651 -0.6535 -1.3338 -2.3345 37174TIP3 OH221584 7.605 6.044 3.499 0.1306 -0.0699 0.3288 37174TIP3 H121585 7.526 6.078 3.540 -0.7898 -3.2584 1.5443 37174TIP3 H221586 7.672 6.048 3.568 -0.2357 -1.4028 0.8015 37175TIP3 OH221587 8.547 1.589 20.069 0.0327 -0.6178 0.5876 37175TIP3 H121588 8.571 1.604 20.161 -0.0646 1.7834 0.2754 37175TIP3 H221589 8.626 1.552 20.030 0.9847 0.7860 1.0969 37176TIP3 OH221590 1.375 4.511 0.350 0.1895 -0.1902 0.2216 37176TIP3 H121591 1.325 4.430 0.357 1.1586 -0.8406 -0.1389 37176TIP3 H221592 1.407 4.512 0.260 0.4587 0.4292 0.3147 37177TIP3 OH221593 9.574 5.121 21.268 0.5928 0.6207 0.2780 37177TIP3 H121594 9.549 5.080 21.351 -3.2974 1.6204 -0.1958 37177TIP3 H221595 9.522 5.201 21.265 0.1857 0.3628 -3.3440 37178TIP3 OH221596 2.933 1.795 22.376 -0.5719 -0.0877 0.0204 37178TIP3 H121597 2.925 1.701 22.361 0.4983 -0.4094 1.2172 37178TIP3 H221598 2.989 1.801 22.453 -0.3899 1.5504 -0.2191 37179TIP3 OH221599 0.078 8.992 1.400 0.2400 0.2566 0.2359 37179TIP3 H121600 0.170 9.018 1.399 0.4618 -0.4374 1.5905 37179TIP3 H221601 0.079 8.897 1.399 -0.4857 0.2425 -0.2708 37180TIP3 OH221602 3.841 7.786 19.696 0.6438 -0.6460 0.3049 37180TIP3 H121603 3.764 7.763 19.749 0.9978 -2.3596 0.1290 37180TIP3 H221604 3.895 7.707 19.696 1.2587 -0.2821 -1.5986 37181TIP3 OH221605 3.262 3.095 1.338 0.5519 0.6236 1.0075 37181TIP3 H121606 3.252 3.190 1.346 -1.6869 0.4649 0.9642 37181TIP3 H221607 3.305 3.081 1.254 1.0275 1.5975 1.0866 37182TIP3 OH221608 4.481 3.931 20.714 -0.0304 -0.0441 0.3552 37182TIP3 H121609 4.398 3.902 20.753 -1.5274 2.3452 -0.8651 37182TIP3 H221610 4.467 3.924 20.620 0.6088 1.7476 0.0969 37183TIP3 OH221611 2.874 4.953 2.909 0.0050 0.4038 0.1299 37183TIP3 H121612 2.919 4.885 2.858 1.1143 0.8466 0.4767 37183TIP3 H221613 2.813 4.994 2.847 -0.4917 -0.7263 -0.1457 37184TIP3 OH221614 5.038 2.213 19.352 -0.5112 0.3307 0.0964 37184TIP3 H121615 5.022 2.201 19.445 0.0698 0.1233 0.1708 37184TIP3 H221616 4.963 2.170 19.309 0.1904 -1.3184 0.4258 37185TIP3 OH221617 2.335 1.138 2.333 0.2059 0.0967 0.3343 37185TIP3 H121618 2.247 1.164 2.359 -0.8507 -2.2046 -0.6416 37185TIP3 H221619 2.392 1.203 2.374 -1.9451 1.9608 0.5803 37186TIP3 OH221620 9.176 6.317 0.300 0.5067 0.1836 -0.2002 37186TIP3 H121621 9.212 6.239 0.343 0.4146 -1.0113 -2.1581 37186TIP3 H221622 9.247 6.348 0.244 -0.3718 -0.2242 -1.5823 37187TIP3 OH221623 7.881 9.066 20.930 0.1330 -0.4309 0.1318 37187TIP3 H121624 7.796 9.022 20.928 -0.2470 0.1952 1.5572 37187TIP3 H221625 7.928 9.030 20.854 -2.2888 1.0496 -2.2753 37188TIP3 OH221626 8.117 0.447 21.362 -0.5306 -0.0723 -0.3148 37188TIP3 H121627 8.066 0.378 21.404 -0.5202 0.4976 0.6870 37188TIP3 H221628 8.064 0.527 21.375 -0.1202 0.2582 -0.6471 37189TIP3 OH221629 4.565 4.811 0.188 0.1562 0.4061 0.1297 37189TIP3 H121630 4.592 4.884 0.132 0.9227 0.0991 0.0915 37189TIP3 H221631 4.613 4.735 0.154 -1.2256 -0.2979 -0.3375 37190TIP3 OH221632 5.363 7.304 3.378 -0.1428 0.2120 -0.1838 37190TIP3 H121633 5.399 7.383 3.418 0.3274 0.7993 -1.7125 37190TIP3 H221634 5.430 7.237 3.391 -0.3830 0.1472 0.7876 37191TIP3 OH221635 10.840 10.530 19.590 0.1791 0.2232 -0.3237 37191TIP3 H121636 10.862 10.437 19.602 -1.1564 0.0428 1.1610 37191TIP3 H221637 10.755 10.529 19.545 -0.3787 0.6562 0.6701 37192TIP3 OH221638 4.091 6.468 1.305 0.3519 -0.6733 -0.6965 37192TIP3 H121639 4.175 6.425 1.289 0.0921 -2.1854 1.5532 37192TIP3 H221640 4.112 6.539 1.366 -0.0563 -1.4340 0.3513 37193TIP3 OH221641 10.547 0.881 21.677 -0.8100 -0.2071 0.6855 37193TIP3 H121642 10.555 0.787 21.658 -1.3336 -0.4712 1.7109 37193TIP3 H221643 10.625 0.901 21.729 -1.8571 -0.6499 2.5389 37194TIP3 OH221644 5.923 4.250 16.520 0.6168 0.3728 -0.3300 37194TIP3 H121645 6.012 4.216 16.512 0.8346 0.5966 0.9184 37194TIP3 H221646 5.881 4.229 16.436 1.9675 0.6526 -1.1005 37195TIP3 OH221647 5.367 5.139 22.356 -0.1081 0.1259 -0.2179 37195TIP3 H121648 5.355 5.044 22.358 0.4312 0.0457 1.8003 37195TIP3 H221649 5.455 5.152 22.390 -0.3728 1.3782 0.0214 37196TIP3 OH221650 1.223 10.156 19.505 0.9743 0.1630 0.5699 37196TIP3 H121651 1.197 10.073 19.465 0.6169 -0.8628 2.7522 37196TIP3 H221652 1.145 10.212 19.496 -0.0919 -0.9848 2.1604 37197TIP3 OH221653 4.855 9.268 0.322 -0.2130 0.2080 0.2147 37197TIP3 H121654 4.850 9.353 0.279 1.5835 0.7327 0.9477 37197TIP3 H221655 4.834 9.204 0.254 -1.8543 1.2347 -0.2751 37198TIP3 OH221656 5.638 2.602 22.179 -0.0548 -0.1668 0.0831 37198TIP3 H121657 5.733 2.595 22.178 -0.1000 -0.7735 -0.4178 37198TIP3 H221658 5.607 2.524 22.134 -0.8127 -0.3096 0.8216 37199TIP3 OH221659 6.261 0.385 2.443 0.3971 0.1202 -0.6509 37199TIP3 H121660 6.351 0.355 2.454 -0.2685 -1.4818 0.9408 37199TIP3 H221661 6.253 0.459 2.502 0.2643 -0.7588 0.4754 37200TIP3 OH221662 6.019 10.791 20.638 0.2880 0.1994 0.3601 37200TIP3 H121663 5.936 10.762 20.676 -0.2369 0.1686 -0.7688 37200TIP3 H221664 6.005 10.787 20.544 2.2874 -1.9135 0.0779 37201TIP3 OH221665 1.658 5.641 0.035 -0.2855 0.3361 0.2620 37201TIP3 H121666 1.642 5.733 0.056 2.6824 1.4595 -1.6157 37201TIP3 H221667 1.649 5.637 -0.061 1.1033 -0.9100 0.1447 37202TIP3 OH221668 2.749 1.999 20.095 -0.0432 -0.3153 -0.4228 37202TIP3 H121669 2.751 1.948 20.176 0.4638 -0.4027 -0.4926 37202TIP3 H221670 2.665 1.977 20.055 -1.0920 1.0131 0.9126 37203TIP3 OH221671 4.055 3.659 19.308 0.2768 0.0340 -0.0255 37203TIP3 H121672 4.130 3.691 19.258 2.0888 -2.1143 1.1330 37203TIP3 H221673 4.081 3.572 19.338 -1.9265 -0.0273 2.0659 37204TIP3 OH221674 7.123 5.934 20.970 -0.1316 -0.2879 -0.0508 37204TIP3 H121675 7.104 5.961 21.060 -0.2797 -1.2714 0.2164 37204TIP3 H221676 7.218 5.939 20.963 -0.1454 0.2011 0.0186 37205TIP3 OH221677 4.537 11.003 20.631 -0.4263 0.4056 -1.0697 37205TIP3 H121678 4.552 11.091 20.666 -1.4948 0.5806 -1.0350 37205TIP3 H221679 4.501 10.954 20.705 0.3070 -0.1099 -1.0473 37206TIP3 OH221680 0.211 2.102 3.501 -0.2087 0.2890 -0.1498 37206TIP3 H121681 0.261 2.169 3.547 -0.1523 -0.4576 0.9101 37206TIP3 H221682 0.189 2.038 3.569 -0.0752 -0.8726 -1.1798 37207TIP3 OH221683 1.721 4.476 2.698 -0.4005 -0.5727 0.8611 37207TIP3 H121684 1.781 4.531 2.749 0.2999 -0.5290 0.0151 37207TIP3 H221685 1.778 4.410 2.657 -0.9372 -0.5899 0.1149 37208TIP3 OH221686 8.467 6.562 2.350 -0.4916 -0.2451 -0.0733 37208TIP3 H121687 8.523 6.626 2.393 -0.8908 1.4710 -1.9194 37208TIP3 H221688 8.522 6.485 2.338 0.2236 -0.0207 1.6084 37209TIP3 OH221689 1.992 0.099 18.800 0.0325 0.5609 0.4290 37209TIP3 H121690 1.967 0.136 18.885 1.0743 1.0463 0.5317 37209TIP3 H221691 1.922 0.037 18.780 -0.1695 0.3435 1.7081 37210TIP3 OH221692 7.176 4.305 2.623 -0.1151 -0.5500 -0.0192 37210TIP3 H121693 7.255 4.284 2.673 0.9050 1.0360 -0.9156 37210TIP3 H221694 7.110 4.245 2.659 0.8569 -0.3201 2.3933 37211TIP3 OH221695 6.696 1.716 21.771 -0.0701 0.4414 -0.4956 37211TIP3 H121696 6.785 1.682 21.776 0.1495 0.8191 -1.5717 37211TIP3 H221697 6.703 1.807 21.798 0.0631 0.7567 -1.5404 37212TIP3 OH221698 0.706 1.010 19.219 0.3299 0.4246 -0.0874 37212TIP3 H121699 0.780 1.052 19.263 1.0292 -0.4853 -0.3596 37212TIP3 H221700 0.693 0.928 19.268 -0.1815 0.3476 -0.3509 37213TIP3 OH221701 4.450 4.151 1.747 0.3048 -0.1594 -0.2015 37213TIP3 H121702 4.408 4.230 1.782 2.9829 1.0321 0.5164 37213TIP3 H221703 4.449 4.164 1.652 -1.3701 -0.4319 -0.2504 37214TIP3 OH221704 1.474 9.762 19.463 -0.1368 0.1969 0.0611 37214TIP3 H121705 1.459 9.847 19.505 0.3386 -0.5542 1.8641 37214TIP3 H221706 1.566 9.741 19.482 -0.2409 -0.7129 -0.3590 37215TIP3 OH221707 4.122 2.213 3.535 -0.0774 0.4283 0.6214 37215TIP3 H121708 4.051 2.227 3.597 0.0431 1.2036 0.5973 37215TIP3 H221709 4.164 2.132 3.564 -0.5608 0.3201 1.0281 37216TIP3 OH221710 5.528 7.083 22.471 -0.3837 0.1293 0.2916 37216TIP3 H121711 5.548 7.022 22.400 -1.6477 0.1712 -0.1295 37216TIP3 H221712 5.611 7.097 22.516 0.6291 0.7639 -1.6956 37217TIP3 OH221713 4.838 9.390 0.737 0.2663 0.1027 0.1011 37217TIP3 H121714 4.799 9.428 0.658 -0.9802 -0.0616 0.6087 37217TIP3 H221715 4.915 9.444 0.755 0.9406 -0.2477 -1.5717 37218TIP3 OH221716 6.162 2.241 21.210 0.4051 0.5186 0.0789 37218TIP3 H121717 6.151 2.171 21.274 -0.4844 0.6178 0.0512 37218TIP3 H221718 6.186 2.317 21.263 0.9807 0.2867 0.1534 37219TIP3 OH221719 4.807 5.805 20.240 -0.2374 0.1644 0.2150 37219TIP3 H121720 4.717 5.795 20.207 -0.2139 1.9610 -0.4788 37219TIP3 H221721 4.861 5.809 20.162 0.3927 -0.2285 0.6224 37220TIP3 OH221722 4.625 4.593 22.429 0.5939 -0.8194 -0.2820 37220TIP3 H121723 4.719 4.576 22.438 0.4901 -1.2052 0.0482 37220TIP3 H221724 4.585 4.547 22.502 0.1936 -0.1976 -0.1022 37221TIP3 OH221725 3.095 3.400 19.460 -0.2493 -0.1021 0.3186 37221TIP3 H121726 3.188 3.392 19.478 0.5646 2.2303 -2.1105 37221TIP3 H221727 3.057 3.318 19.490 2.6651 -1.3560 0.8730 37222TIP3 OH221728 6.566 11.174 19.807 0.1921 -0.1176 0.1118 37222TIP3 H121729 6.631 11.153 19.875 0.0858 1.8798 0.8921 37222TIP3 H221730 6.619 11.206 19.734 0.3837 -3.1243 -1.2222 37223TIP3 OH221731 1.582 2.778 19.695 0.7055 -0.0865 0.6637 37223TIP3 H121732 1.631 2.849 19.652 0.4287 0.5154 1.3119 37223TIP3 H221733 1.635 2.755 19.771 0.5952 -0.2923 0.6779 37224TIP3 OH221734 5.418 3.277 3.302 0.3615 -0.3151 0.1887 37224TIP3 H121735 5.423 3.183 3.284 0.0457 -0.5443 1.2577 37224TIP3 H221736 5.379 3.283 3.389 1.8962 0.7600 0.8305 37225TIP3 OH221737 4.149 3.034 21.604 0.0208 -0.0002 -0.5246 37225TIP3 H121738 4.068 2.995 21.636 -0.4989 -1.2198 -3.0808 37225TIP3 H221739 4.217 2.973 21.631 -0.3788 -0.9202 -1.5608 37226TIP3 OH221740 1.737 7.552 20.399 -0.4317 -0.1014 -0.6790 37226TIP3 H121741 1.680 7.511 20.464 -0.6357 2.2431 0.7223 37226TIP3 H221742 1.696 7.532 20.315 -1.4839 -1.1891 0.0573 37227TIP3 OH221743 6.437 10.483 2.229 -0.1388 0.1823 0.2576 37227TIP3 H121744 6.519 10.516 2.267 -1.2301 2.4241 0.8870 37227TIP3 H221745 6.423 10.539 2.152 -1.0029 -0.2680 0.0803 37228TIP3 OH221746 8.450 7.597 3.526 -0.3671 0.4373 -0.2691 37228TIP3 H121747 8.379 7.579 3.588 0.3757 -0.5457 0.3247 37228TIP3 H221748 8.494 7.673 3.562 -0.0056 -0.0633 0.3682 37229TIP3 OH221749 0.110 2.976 19.269 0.0723 -0.6692 -0.3453 37229TIP3 H121750 0.018 2.965 19.249 -0.3769 -1.5464 1.9100 37229TIP3 H221751 0.114 3.057 19.319 0.7587 0.0565 -1.5106 37230TIP3 OH221752 2.004 5.427 20.939 0.1321 -0.0099 -0.3631 37230TIP3 H121753 1.957 5.406 21.020 -1.0025 -1.0039 -1.2519 37230TIP3 H221754 2.045 5.511 20.957 2.8315 -1.7467 2.4739 37231TIP3 OH221755 8.841 6.191 1.555 0.4931 -0.0789 -0.2308 37231TIP3 H121756 8.790 6.142 1.491 1.0076 -0.6651 -0.2114 37231TIP3 H221757 8.870 6.269 1.509 -0.0926 0.0608 -0.3586 37232TIP3 OH221758 10.560 0.317 2.145 0.2943 -0.1158 0.0186 37232TIP3 H121759 10.554 0.225 2.172 0.6279 -0.7873 -1.9851 37232TIP3 H221760 10.646 0.345 2.176 0.0585 -0.3637 0.9370 37233TIP3 OH221761 6.853 0.349 18.917 0.1530 0.2967 -0.1543 37233TIP3 H121762 6.903 0.276 18.951 -1.8304 -1.1576 -0.1851 37233TIP3 H221763 6.919 0.411 18.886 1.9029 -1.2739 0.2604 37234TIP3 OH221764 4.093 11.311 19.968 -0.2033 -0.2716 -0.0722 37234TIP3 H121765 4.072 11.400 19.994 -2.3861 -0.8634 0.3978 37234TIP3 H221766 4.010 11.274 19.938 0.5336 -2.2983 0.1944 37235TIP3 OH221767 7.521 5.088 19.341 -0.0892 -0.1808 -0.1635 37235TIP3 H121768 7.535 5.116 19.250 -0.1979 0.0938 -0.0965 37235TIP3 H221769 7.538 4.994 19.340 0.3835 -0.0961 -0.3730 37236TIP3 OH221770 4.356 4.724 19.708 -0.3055 -0.1961 0.2793 37236TIP3 H121771 4.429 4.706 19.648 -2.4413 -1.5994 -2.1436 37236TIP3 H221772 4.312 4.799 19.669 -1.5603 -0.9401 0.2262 37237TIP3 OH221773 4.311 10.093 0.174 -0.5669 0.2920 -0.6871 37237TIP3 H121774 4.385 10.103 0.114 0.4976 -0.9633 0.3514 37237TIP3 H221775 4.269 10.179 0.175 -0.0150 0.6224 -2.4139 37238TIP3 OH221776 0.299 9.354 2.091 -0.2085 0.4788 -0.1574 37238TIP3 H121777 0.300 9.261 2.112 -0.8298 0.4814 -0.0840 37238TIP3 H221778 0.231 9.391 2.148 -2.0840 0.4537 -2.2540 37239TIP3 OH221779 0.203 9.425 3.912 -0.0036 -0.1429 0.4831 37239TIP3 H121780 0.248 9.343 3.931 1.0234 0.1880 -0.3964 37239TIP3 H221781 0.272 9.483 3.880 -0.6682 1.1385 1.2738 37240TIP3 OH221782 10.652 7.432 0.129 0.3751 -0.2185 -0.0182 37240TIP3 H121783 10.655 7.466 0.219 -1.0334 1.2077 -0.4713 37240TIP3 H221784 10.615 7.503 0.078 -0.5088 -1.6520 -1.4398 37241TIP3 OH221785 0.872 7.494 1.143 0.8160 0.5990 0.1124 37241TIP3 H121786 0.919 7.524 1.222 0.8477 -0.1566 0.3876 37241TIP3 H221787 0.934 7.510 1.072 1.0517 0.6618 0.3264 37242TIP3 OH221788 5.046 5.969 19.837 0.2420 0.4201 0.0041 37242TIP3 H121789 4.996 6.041 19.799 0.4504 0.2811 -0.5393 37242TIP3 H221790 5.085 5.924 19.762 1.2479 0.5647 0.4218 37243TIP3 OH221791 2.611 0.101 19.300 -0.3051 -0.2206 -0.3699 37243TIP3 H121792 2.543 0.104 19.367 0.6348 0.2029 0.6014 37243TIP3 H221793 2.591 0.022 19.250 -2.9307 1.1667 -1.7041 37244TIP3 OH221794 5.109 9.341 21.529 0.1148 0.0572 0.2940 37244TIP3 H121795 5.070 9.404 21.468 -0.2442 0.4470 0.9114 37244TIP3 H221796 5.098 9.256 21.486 -0.6367 0.2630 0.0629 37245TIP3 OH221797 8.273 8.526 1.394 0.4641 -0.3151 0.4420 37245TIP3 H121798 8.349 8.505 1.450 2.2239 -0.3374 -1.8316 37245TIP3 H221799 8.290 8.614 1.363 0.3015 -0.8243 -1.1769 37246TIP3 OH221800 9.102 10.783 2.644 -0.1780 -0.0879 -0.1674 37246TIP3 H121801 9.066 10.856 2.594 0.0081 -0.0286 -0.2165 37246TIP3 H221802 9.165 10.742 2.585 -2.0152 -1.7950 -1.0724 37247TIP3 OH221803 2.647 1.488 2.676 -0.3890 0.0536 -0.2757 37247TIP3 H121804 2.653 1.517 2.767 -2.1226 0.5506 -0.2920 37247TIP3 H221805 2.735 1.501 2.641 0.0230 0.9157 1.0112 37248TIP3 OH221806 9.209 0.724 0.041 0.2823 0.7095 0.2661 37248TIP3 H121807 9.255 0.777 0.107 -1.8111 1.0735 1.5144 37248TIP3 H221808 9.117 0.742 0.056 -0.3758 -1.2113 -1.1087 37249TIP3 OH221809 8.995 6.653 0.451 -0.5476 -0.3484 -0.5649 37249TIP3 H121810 8.971 6.567 0.419 0.0365 -0.4507 -0.7433 37249TIP3 H221811 9.091 6.650 0.459 -0.4022 0.6245 -1.6012 37250TIP3 OH221812 4.830 2.513 19.968 0.3999 0.2194 0.1544 37250TIP3 H121813 4.767 2.561 20.023 1.3915 0.3377 1.2413 37250TIP3 H221814 4.885 2.467 20.031 3.9034 3.1769 -0.4217 37251TIP3 OH221815 5.654 9.290 3.189 -0.4023 0.3425 -0.1736 37251TIP3 H121816 5.563 9.309 3.211 -0.7895 -0.1104 -1.2973 37251TIP3 H221817 5.704 9.316 3.266 -1.4405 1.0007 0.2902 37252TIP3 OH221818 10.219 6.700 22.151 -0.0543 -0.0083 0.2121 37252TIP3 H121819 10.283 6.771 22.156 -0.8098 0.7083 0.1087 37252TIP3 H221820 10.260 6.633 22.098 1.0775 -0.0818 1.1380 37253TIP3 OH221821 5.892 5.351 19.822 0.0907 0.0805 0.3771 37253TIP3 H121822 5.850 5.278 19.777 0.9980 -0.5087 0.4742 37253TIP3 H221823 5.938 5.399 19.753 -0.6993 0.7299 0.2743 37254TIP3 OH221824 8.443 0.525 20.652 0.8282 0.0664 -0.4350 37254TIP3 H121825 8.427 0.456 20.588 1.4070 -0.8930 0.4204 37254TIP3 H221826 8.364 0.524 20.707 2.8245 -3.6571 2.8714 37255TIP3 OH221827 8.889 4.264 20.373 0.1582 -0.0090 0.5516 37255TIP3 H121828 8.904 4.175 20.403 2.3668 0.3328 0.6467 37255TIP3 H221829 8.893 4.318 20.452 -0.7777 0.2261 0.4485 37256TIP3 OH221830 2.361 0.354 21.732 0.8384 -0.1264 0.0006 37256TIP3 H121831 2.395 0.411 21.801 2.3220 0.5731 -1.2499 37256TIP3 H221832 2.430 0.290 21.717 0.1494 -0.8400 -0.2215 37257TIP3 OH221833 11.295 4.631 20.981 -0.5953 -0.2226 -0.1561 37257TIP3 H121834 11.238 4.611 20.907 0.1119 0.1803 -0.8299 37257TIP3 H221835 11.266 4.572 21.050 -2.5729 0.7617 -0.0928 37258TIP3 OH221836 0.951 9.506 21.501 -0.2997 0.0029 -0.4115 37258TIP3 H121837 0.920 9.555 21.578 -1.2529 -0.2977 -0.5967 37258TIP3 H221838 0.936 9.414 21.524 0.4442 -0.1501 -0.5168 37259TIP3 OH221839 4.740 5.266 0.796 -0.2639 0.1940 -0.2836 37259TIP3 H121840 4.795 5.257 0.717 -1.0626 -0.3367 -0.7951 37259TIP3 H221841 4.702 5.354 0.788 0.6943 0.6731 0.2107 37260TIP3 OH221842 5.968 5.275 2.953 0.3518 -0.4469 0.2408 37260TIP3 H121843 6.027 5.340 2.990 0.7179 0.4579 -1.7772 37260TIP3 H221844 6.025 5.210 2.913 -0.0243 -1.4040 1.2214 37261TIP3 OH221845 1.231 6.432 20.736 -0.1031 -0.3107 -0.3897 37261TIP3 H121846 1.281 6.425 20.817 -0.4907 2.2680 0.1603 37261TIP3 H221847 1.189 6.347 20.727 -0.8188 -0.4090 2.6483 37262TIP3 OH221848 10.961 4.887 0.094 0.1250 0.5843 -0.3946 37262TIP3 H121849 10.886 4.919 0.044 -1.6545 0.5799 2.0401 37262TIP3 H221850 10.992 4.812 0.045 -2.7984 -0.6758 -0.5390 37263TIP3 OH221851 8.201 5.015 0.179 0.5638 -0.2186 0.1376 37263TIP3 H121852 8.111 5.003 0.209 -0.8726 2.4236 -2.5899 37263TIP3 H221853 8.209 4.957 0.103 1.2277 -0.4701 0.3859 37264TIP3 OH221854 5.846 8.892 1.110 0.6857 0.2162 0.1352 37264TIP3 H121855 5.923 8.927 1.065 1.8236 -0.6930 1.3187 37264TIP3 H221856 5.864 8.799 1.121 -0.8431 -0.1240 -0.0510 37265TIP3 OH221857 8.667 3.739 3.976 -0.3553 0.4309 0.0292 37265TIP3 H121858 8.726 3.668 3.950 0.3552 1.2558 -0.6564 37265TIP3 H221859 8.639 3.778 3.893 -1.1102 0.6669 0.3887 37266TIP3 OH221860 5.358 6.001 18.640 -0.7087 -0.0043 0.2246 37266TIP3 H121861 5.432 6.052 18.675 -1.0768 0.5502 0.2001 37266TIP3 H221862 5.289 6.012 18.705 -0.5123 -1.2174 0.6722 37267TIP3 OH221863 9.979 2.611 0.338 0.5927 0.2035 -0.0372 37267TIP3 H121864 10.026 2.565 0.268 -0.6902 0.3088 -1.0289 37267TIP3 H221865 9.890 2.574 0.334 -0.3890 2.4395 -0.6230 37268TIP3 OH221866 2.235 0.924 20.428 0.5211 0.2339 -0.1989 37268TIP3 H121867 2.240 0.843 20.478 1.1152 -0.3146 -1.1247 37268TIP3 H221868 2.166 0.975 20.471 0.0888 -0.7908 0.3436 37269TIP3 OH221869 5.518 2.368 1.546 -0.4000 0.7404 -0.5228 37269TIP3 H121870 5.435 2.319 1.552 0.0351 0.0520 0.0570 37269TIP3 H221871 5.566 2.343 1.625 -0.0676 1.9528 -0.3291 37270TIP3 OH221872 7.744 3.083 0.767 -0.4510 -0.4264 0.4495 37270TIP3 H121873 7.817 3.027 0.793 0.3699 -0.5463 -1.8423 37270TIP3 H221874 7.689 3.089 0.845 0.7882 -2.2607 1.5474 37271TIP3 OH221875 5.746 8.800 21.100 -0.2983 -0.1361 0.1972 37271TIP3 H121876 5.815 8.844 21.149 0.0835 1.2710 -1.4855 37271TIP3 H221877 5.756 8.708 21.124 0.9342 0.2739 1.4363 37272TIP3 OH221878 9.115 5.351 2.102 0.5695 0.8080 0.2776 37272TIP3 H121879 9.112 5.432 2.052 0.2625 1.2023 0.9237 37272TIP3 H221880 9.052 5.293 2.059 -0.2922 1.4287 0.6924 37273TIP3 OH221881 1.342 3.198 18.922 0.2803 0.2851 -0.0368 37273TIP3 H121882 1.401 3.248 18.866 -0.4497 0.6272 -0.5116 37273TIP3 H221883 1.314 3.260 18.989 2.0698 -0.4300 1.4534 37274TIP3 OH221884 5.477 3.213 3.048 0.7275 0.3986 0.3258 37274TIP3 H121885 5.439 3.250 3.128 -0.7590 0.8457 -0.5441 37274TIP3 H221886 5.552 3.162 3.079 0.8133 1.3819 1.8983 37275TIP3 OH221887 0.225 7.276 0.740 -0.0874 -0.3836 0.4858 37275TIP3 H121888 0.187 7.198 0.780 0.5382 -1.7759 -1.4809 37275TIP3 H221889 0.316 7.275 0.767 1.0290 -2.7733 -2.7285 37276TIP3 OH221890 6.768 5.031 18.584 0.2355 0.2463 0.0616 37276TIP3 H121891 6.706 4.959 18.598 0.4609 0.1527 0.6037 37276TIP3 H221892 6.783 5.031 18.490 1.6135 -1.5739 0.2285 37277TIP3 OH221893 9.824 6.378 1.326 -0.0234 0.5496 -0.7412 37277TIP3 H121894 9.757 6.336 1.380 -0.2648 -1.0154 -2.1871 37277TIP3 H221895 9.807 6.346 1.237 1.7345 1.2964 -1.3856 37278TIP3 OH221896 3.827 4.503 22.379 -0.4564 0.2209 0.3110 37278TIP3 H121897 3.748 4.556 22.368 -1.5083 -1.0748 1.3288 37278TIP3 H221898 3.795 4.417 22.406 1.2703 -0.5723 -0.0446 37279TIP3 OH221899 9.449 5.366 20.959 0.8714 -0.3539 0.2794 37279TIP3 H121900 9.538 5.349 20.989 1.3254 0.1840 -0.7224 37279TIP3 H221901 9.447 5.331 20.870 -0.6670 -2.6159 1.0986 37280TIP3 OH221902 3.690 3.727 1.399 -0.3343 0.5229 -0.4247 37280TIP3 H121903 3.653 3.730 1.311 0.5842 -0.5953 -0.8792 37280TIP3 H221904 3.736 3.811 1.408 -2.0211 1.4552 -0.2588 37281TIP3 OH221905 6.555 4.194 21.417 0.3711 -0.2807 -0.1577 37281TIP3 H121906 6.536 4.178 21.509 -1.6125 -0.1382 -0.5010 37281TIP3 H221907 6.534 4.112 21.373 -2.4509 0.7315 -0.9237 37282TIP3 OH221908 1.683 4.665 19.765 0.6300 -0.0619 0.1515 37282TIP3 H121909 1.646 4.746 19.801 0.7424 -0.0631 0.2726 37282TIP3 H221910 1.767 4.656 19.810 1.1760 0.3935 -0.7406 37283TIP3 OH221911 8.099 0.611 1.711 0.2370 -0.0107 -0.4140 37283TIP3 H121912 8.168 0.673 1.733 -0.5228 2.0212 -3.2127 37283TIP3 H221913 8.018 0.654 1.740 -0.1666 -0.5457 -0.7379 37284TIP3 OH221914 3.712 2.335 22.493 0.0724 -0.4717 0.0946 37284TIP3 H121915 3.617 2.326 22.478 0.4334 -1.9307 -1.8328 37284TIP3 H221916 3.733 2.263 22.553 -0.0164 -0.2167 0.4336 37285TIP3 OH221917 5.824 7.381 0.528 -0.2708 0.0039 0.0125 37285TIP3 H121918 5.880 7.308 0.554 -0.7380 -0.6556 -0.7651 37285TIP3 H221919 5.818 7.374 0.433 0.3856 1.5962 -0.1767 37286TIP3 OH221920 7.023 6.983 2.503 0.7573 -0.3896 -0.0070 37286TIP3 H121921 6.940 7.026 2.481 0.3574 -1.8407 -1.5851 37286TIP3 H221922 7.031 6.994 2.598 -0.8960 0.3622 0.0941 37287TIP3 OH221923 5.344 0.155 0.303 -0.1589 0.1141 -0.6670 37287TIP3 H121924 5.277 0.090 0.282 -0.0554 -0.2216 0.0144 37287TIP3 H221925 5.295 0.230 0.337 -0.6147 1.7963 -4.4264 37288TIP3 OH221926 5.459 7.648 22.288 -0.5822 -0.3619 -0.3107 37288TIP3 H121927 5.375 7.676 22.323 -1.0191 0.2083 -1.7381 37288TIP3 H221928 5.463 7.686 22.200 1.5709 0.4085 0.0434 37289TIP3 OH221929 0.423 2.945 19.264 -0.2221 0.3692 0.3383 37289TIP3 H121930 0.478 2.866 19.269 -1.3210 -0.8558 -3.4461 37289TIP3 H221931 0.357 2.933 19.331 1.5043 -0.2705 2.0176 37290TIP3 OH221932 0.182 0.357 1.372 -0.2748 -0.0661 0.1821 37290TIP3 H121933 0.106 0.313 1.408 -0.4439 1.5797 1.9258 37290TIP3 H221934 0.248 0.354 1.442 0.0281 1.5985 0.0051 37291TIP3 OH221935 8.865 5.974 20.122 0.0138 0.2463 0.3567 37291TIP3 H121936 8.877 6.036 20.050 0.0239 -0.7676 -0.5544 37291TIP3 H221937 8.818 5.900 20.082 -0.5195 -0.0860 1.5429 37292TIP3 OH221938 5.936 0.983 20.877 0.4934 -0.8806 -0.1986 37292TIP3 H121939 5.858 0.949 20.833 0.3949 -2.4431 1.0849 37292TIP3 H221940 5.913 0.984 20.970 0.8974 1.7703 -0.0532 37293TIP3 OH221941 4.271 11.213 19.505 0.2185 0.0143 -0.0816 37293TIP3 H121942 4.266 11.308 19.493 -2.3680 -0.1461 -1.0046 37293TIP3 H221943 4.240 11.198 19.594 0.5195 0.0169 0.0245 37294TIP3 OH221944 3.933 2.167 18.666 0.1967 0.3756 -0.3863 37294TIP3 H121945 4.005 2.108 18.690 -0.6161 -0.2884 0.5195 37294TIP3 H221946 3.862 2.108 18.640 -0.5855 0.9566 0.3914 37295TIP3 OH221947 0.926 4.592 20.803 0.4372 0.2395 -0.1997 37295TIP3 H121948 0.860 4.630 20.745 -0.4782 -0.3808 0.4093 37295TIP3 H221949 0.882 4.583 20.887 1.5148 0.4282 0.4051 37296TIP3 OH221950 9.184 4.812 19.460 -0.5449 -0.6266 0.8385 37296TIP3 H121951 9.129 4.890 19.456 -0.4066 -0.5343 0.7409 37296TIP3 H221952 9.128 4.741 19.430 -0.7858 -0.6266 1.2810 37297TIP3 OH221953 11.382 8.834 0.937 0.4796 0.1068 0.5080 37297TIP3 H121954 11.427 8.796 1.012 0.8999 -0.8747 -0.2111 37297TIP3 H221955 11.449 8.887 0.893 1.0086 -1.4183 -0.6070 37298TIP3 OH221956 8.109 5.747 19.229 0.4560 -0.4334 0.5505 37298TIP3 H121957 8.024 5.756 19.272 0.5202 1.6728 0.3707 37298TIP3 H221958 8.159 5.824 19.259 0.9736 0.3898 -2.1845 37299TIP3 OH221959 2.096 7.512 21.050 -0.2299 -0.1097 0.4740 37299TIP3 H121960 2.165 7.473 20.996 -1.0104 -2.5013 1.0991 37299TIP3 H221961 2.095 7.604 21.024 2.8068 -0.0938 0.0395 37300TIP3 OH221962 7.721 4.558 21.397 0.1771 -0.0737 0.0754 37300TIP3 H121963 7.681 4.540 21.482 -0.0650 2.9247 0.6998 37300TIP3 H221964 7.675 4.635 21.364 -0.8789 -2.0976 -3.6343 37301TIP3 OH221965 3.183 8.078 20.317 0.3507 -0.0930 -0.5472 37301TIP3 H121966 3.268 8.114 20.343 -0.0212 0.5125 -0.1561 37301TIP3 H221967 3.125 8.097 20.391 -0.0422 -0.8127 -0.6600 37302TIP3 OH221968 4.381 5.878 20.787 -0.1440 -0.5807 0.1487 37302TIP3 H121969 4.395 5.813 20.718 -0.8894 1.6680 -2.3335 37302TIP3 H221970 4.463 5.927 20.790 -0.4634 -0.0279 0.0843 37303TIP3 OH221971 9.357 5.474 0.970 0.5388 -0.0045 0.2817 37303TIP3 H121972 9.385 5.547 0.914 0.8797 0.0743 0.5506 37303TIP3 H221973 9.429 5.463 1.033 -0.0511 0.2284 1.0151 37304TIP3 OH221974 2.417 7.285 2.106 -0.0937 0.1346 0.9221 37304TIP3 H121975 2.364 7.260 2.181 0.2602 1.3381 1.6116 37304TIP3 H221976 2.497 7.234 2.115 -1.5197 -2.6542 -0.8196 37305TIP3 OH221977 4.655 2.512 1.744 0.0324 -0.0539 0.1376 37305TIP3 H121978 4.616 2.435 1.701 0.2921 0.0096 -0.2178 37305TIP3 H221979 4.599 2.585 1.716 0.1766 -0.0186 -0.0594 37306TIP3 OH221980 9.879 9.835 21.064 0.0926 0.1981 0.1149 37306TIP3 H121981 9.833 9.813 20.983 -0.7189 -0.0006 0.6205 37306TIP3 H221982 9.959 9.783 21.061 0.5950 1.0022 -1.0615 37307TIP3 OH221983 2.038 2.418 18.902 0.0638 0.0979 0.3643 37307TIP3 H121984 2.066 2.350 18.841 -0.1831 -0.4890 0.8961 37307TIP3 H221985 2.000 2.486 18.847 2.4274 0.8906 -0.3935 37308TIP3 OH221986 11.376 1.230 20.369 -0.8659 0.2544 0.5351 37308TIP3 H121987 11.301 1.254 20.315 0.1238 1.2254 -0.4585 37308TIP3 H221988 11.438 1.301 20.357 0.9293 -1.3233 -0.0715 37309TIP3 OH221989 7.484 1.007 18.308 -0.2182 0.3145 -0.2082 37309TIP3 H121990 7.398 1.003 18.349 -0.9299 -0.9288 -1.7230 37309TIP3 H221991 7.509 0.916 18.294 0.0116 0.6616 -2.3967 37310TIP3 OH221992 9.715 4.242 3.425 0.3828 -0.2234 0.3884 37310TIP3 H121993 9.799 4.243 3.471 0.3366 1.3971 0.5067 37310TIP3 H221994 9.669 4.319 3.459 -0.5516 -0.2563 -0.7641 37311TIP3 OH221995 9.805 2.670 20.778 0.9844 0.0197 0.0059 37311TIP3 H121996 9.826 2.608 20.848 1.4223 1.5220 1.2333 37311TIP3 H221997 9.873 2.736 20.781 -1.1983 2.3857 0.9314 37312TIP3 OH221998 0.981 6.204 19.266 0.1755 -0.2458 -0.3371 37312TIP3 H121999 1.016 6.161 19.344 1.7063 0.6384 -0.5061 37312TIP3 H222000 0.887 6.209 19.282 0.4323 -0.2922 1.3470 37313TIP3 OH222001 3.564 11.524 0.987 -0.3676 -0.2332 0.1903 37313TIP3 H122002 3.558 11.472 0.907 -2.5398 -1.2093 0.9181 37313TIP3 H222003 3.517 11.605 0.968 0.5305 0.2538 -0.0158 37314TIP3 OH222004 0.385 10.267 2.455 -0.2545 0.2310 0.1537 37314TIP3 H122005 0.454 10.323 2.420 -0.7343 0.0071 -1.2400 37314TIP3 H222006 0.389 10.188 2.400 -2.1946 0.5909 -0.5645 37315TIP3 OH222007 6.238 3.814 19.570 -0.6332 0.0594 -0.1990 37315TIP3 H122008 6.293 3.892 19.567 0.5338 -0.7530 -1.8311 37315TIP3 H222009 6.192 3.813 19.486 -2.7982 0.4291 0.9287 37316TIP3 OH222010 6.232 5.617 3.819 -0.1231 -0.3220 -0.3633 37316TIP3 H122011 6.170 5.570 3.875 -0.3548 0.4386 0.0296 37316TIP3 H222012 6.272 5.548 3.765 -0.1212 -1.0273 0.5112 37317TIP3 OH222013 11.541 11.130 0.804 -0.2322 -0.1625 0.3118 37317TIP3 H122014 11.530 11.221 0.778 2.5747 -0.0187 -0.8015 37317TIP3 H222015 11.517 11.080 0.725 -0.9207 -0.3468 0.6332 37318TIP3 OH222016 5.390 0.124 22.059 0.0183 0.2774 0.2628 37318TIP3 H122017 5.342 0.083 21.987 3.6943 -0.5073 -2.0092 37318TIP3 H222018 5.398 0.216 22.033 -0.6087 0.5207 0.8886 37319TIP3 OH222019 4.803 1.662 21.197 0.9019 0.4516 0.3715 37319TIP3 H122020 4.753 1.729 21.151 -1.5091 -0.3613 1.5898 37319TIP3 H222021 4.852 1.710 21.264 0.7346 1.1764 -0.0125 37320TIP3 OH222022 8.700 1.872 20.078 -0.5755 -0.3875 -0.1367 37320TIP3 H122023 8.730 1.791 20.038 -0.8939 -1.3776 1.5389 37320TIP3 H222024 8.747 1.877 20.162 -0.3634 1.2980 -0.3137 37321TIP3 OH222025 0.005 9.463 19.320 -0.1081 0.1731 -0.0194 37321TIP3 H122026 0.041 9.378 19.293 -1.4202 0.0011 -1.3754 37321TIP3 H222027 -0.017 9.452 19.413 1.8736 -0.1774 0.4548 37322TIP3 OH222028 9.550 1.520 20.550 0.7625 0.1969 -0.4783 37322TIP3 H122029 9.632 1.557 20.582 1.7981 -1.9199 -0.5208 37322TIP3 H222030 9.525 1.455 20.616 0.7629 -1.3303 -1.8970 37323TIP3 OH222031 2.873 3.773 20.978 0.2989 0.2998 0.0491 37323TIP3 H122032 2.870 3.714 20.903 -1.6235 -0.4145 0.6403 37323TIP3 H222033 2.833 3.854 20.946 -2.3322 -0.6323 0.7535 37324TIP3 OH222034 7.572 0.494 21.959 -0.1592 0.0451 0.2712 37324TIP3 H122035 7.596 0.440 22.035 -0.3217 -0.2766 0.0994 37324TIP3 H222036 7.497 0.545 21.988 1.3308 1.8353 1.1532 37325TIP3 OH222037 3.922 6.199 21.541 0.9015 -0.1455 -0.0830 37325TIP3 H122038 3.894 6.270 21.599 0.4547 0.3362 -0.8794 37325TIP3 H222039 3.888 6.120 21.583 -1.1732 0.3647 -0.6745 37326TIP3 OH222040 3.921 5.249 20.250 -0.2018 -0.0012 -0.1766 37326TIP3 H122041 4.008 5.251 20.289 0.9940 2.4257 -2.6533 37326TIP3 H222042 3.868 5.304 20.307 0.1519 -0.5677 0.7267 37327TIP3 OH222043 4.350 10.176 2.467 0.2731 0.4259 1.0005 37327TIP3 H122044 4.291 10.209 2.399 0.3374 0.8573 1.1521 37327TIP3 H222045 4.293 10.143 2.536 0.2063 -0.0987 0.6998 37328TIP3 OH222046 0.667 0.282 18.895 -0.0043 -0.0927 -0.0135 37328TIP3 H122047 0.583 0.319 18.868 -0.8839 -0.3771 2.1813 37328TIP3 H222048 0.662 0.190 18.869 -0.8165 -0.3563 1.0239 37329TIP3 OH222049 7.532 5.414 2.748 0.1465 0.1259 -0.0620 37329TIP3 H122050 7.556 5.377 2.833 3.0585 -0.4562 -1.0189 37329TIP3 H222051 7.543 5.342 2.686 1.9502 1.4637 -1.4114 37330TIP3 OH222052 8.273 5.321 0.413 0.6018 0.0855 -0.3971 37330TIP3 H122053 8.315 5.399 0.448 0.5788 -0.0469 -0.0678 37330TIP3 H222054 8.180 5.345 0.409 0.3486 -0.4616 1.2466 37331TIP3 OH222055 7.265 9.701 19.228 -0.3499 -0.4626 0.2736 37331TIP3 H122056 7.325 9.632 19.254 -0.1278 -0.4168 -0.0984 37331TIP3 H222057 7.185 9.685 19.279 0.8331 1.0031 2.7690 37332TIP3 OH222058 5.456 3.952 3.950 0.1711 0.1251 0.1689 37332TIP3 H122059 5.549 3.945 3.928 0.1000 0.9801 -0.4279 37332TIP3 H222060 5.444 4.042 3.979 -0.5523 0.1534 -0.1820 37333TIP3 OH222061 3.141 7.123 19.278 -0.5218 0.3108 0.7331 37333TIP3 H122062 3.102 7.053 19.226 0.5026 1.1499 -1.2683 37333TIP3 H222063 3.231 7.095 19.293 -0.1873 1.0486 0.1664 37334TIP3 OH222064 0.047 9.420 0.940 0.4991 -0.1843 0.0509 37334TIP3 H122065 0.082 9.471 0.867 1.3378 -0.7519 0.0483 37334TIP3 H222066 0.004 9.346 0.898 -0.0047 0.0757 0.0944 37335TIP3 OH222067 0.622 3.361 2.267 -0.3172 -0.4756 0.1166 37335TIP3 H122068 0.693 3.313 2.225 -0.4858 -0.2263 -0.4564 37335TIP3 H222069 0.548 3.351 2.208 -0.5296 -0.0342 0.3035 37336TIP3 OH222070 4.338 8.758 1.785 -0.0313 -0.1312 0.0528 37336TIP3 H122071 4.319 8.851 1.798 -1.0412 -0.5330 1.7178 37336TIP3 H222072 4.255 8.720 1.755 0.1134 -0.6527 0.2902 37337TIP3 OH222073 10.088 11.215 2.262 -0.3347 0.3431 0.5677 37337TIP3 H122074 10.131 11.236 2.345 -1.7892 0.3787 1.3387 37337TIP3 H222075 10.116 11.284 2.202 3.5570 -1.5380 -0.0871 37338TIP3 OH222076 4.387 1.101 19.716 -0.1136 0.3022 -0.5764 37338TIP3 H122077 4.403 1.084 19.623 -0.0798 1.2755 -0.7633 37338TIP3 H222078 4.292 1.113 19.722 -0.1033 0.3503 -0.5110 37339TIP3 OH222079 6.850 1.196 1.139 0.6801 0.6733 0.0953 37339TIP3 H122080 6.884 1.108 1.124 -1.4761 -0.5335 1.6804 37339TIP3 H222081 6.875 1.245 1.061 1.2695 -1.5549 -1.2041 37340TIP3 OH222082 6.928 7.703 21.911 0.0005 -0.3037 -0.3493 37340TIP3 H122083 6.915 7.612 21.882 -0.8606 -0.0559 -0.8001 37340TIP3 H222084 6.986 7.696 21.986 0.4212 -1.1796 -0.7339 37341TIP3 OH222085 5.682 8.409 20.588 -0.7660 0.3940 0.3285 37341TIP3 H122086 5.756 8.354 20.562 -1.9187 -1.0577 0.0573 37341TIP3 H222087 5.724 8.489 20.623 0.9060 -0.1781 -0.2617 37342TIP3 OH222088 9.329 6.485 0.866 0.9533 -0.1031 -0.4212 37342TIP3 H122089 9.263 6.547 0.836 -0.5808 -1.4338 0.0639 37342TIP3 H222090 9.315 6.407 0.813 1.8406 -0.5610 -0.0032 37343TIP3 OH222091 7.074 6.221 2.123 0.0982 -0.1337 0.3964 37343TIP3 H122092 7.149 6.163 2.136 1.1943 1.6879 3.1169 37343TIP3 H222093 7.089 6.293 2.184 -2.5973 1.6224 -0.8373 37344TIP3 OH222094 7.239 0.854 3.059 -0.7615 -0.2850 0.0793 37344TIP3 H122095 7.211 0.811 2.978 0.6667 0.3709 -0.8013 37344TIP3 H222096 7.236 0.785 3.125 1.0990 -1.6788 -1.2154 37345TIP3 OH222097 6.457 7.039 1.171 0.7562 -0.4673 -0.5484 37345TIP3 H122098 6.364 7.051 1.152 0.8406 -0.2147 -0.8082 37345TIP3 H222099 6.477 6.951 1.140 0.8114 -0.1877 -1.3323 37346TIP3 OH222100 2.604 4.770 2.828 0.5320 0.6606 0.3350 37346TIP3 H122101 2.530 4.756 2.769 0.3521 0.6197 0.5689 37346TIP3 H222102 2.565 4.771 2.916 0.9418 -0.4631 0.5480 37347TIP3 OH222103 2.742 8.178 21.396 0.4564 -0.2113 0.2858 37347TIP3 H122104 2.731 8.250 21.457 -2.3581 1.1368 -1.5937 37347TIP3 H222105 2.836 8.179 21.375 1.5881 -0.8837 4.5108 37348TIP3 OH222106 8.136 8.892 21.788 0.1170 -0.2755 -0.8079 37348TIP3 H122107 8.196 8.820 21.767 -0.3489 -0.7967 -0.3861 37348TIP3 H222108 8.174 8.968 21.744 0.9025 -0.6647 -0.8349 37349TIP3 OH222109 6.196 5.944 2.571 0.2095 -0.1806 -0.0028 37349TIP3 H122110 6.138 5.976 2.502 -1.2042 -2.0352 0.2281 37349TIP3 H222111 6.279 5.926 2.528 -0.5725 -1.0631 -1.2000 37350TIP3 OH222112 9.531 5.829 18.440 -0.3630 0.4520 -0.6013 37350TIP3 H122113 9.522 5.919 18.409 -1.5561 0.7414 0.5405 37350TIP3 H222114 9.617 5.826 18.482 -0.9542 1.5069 0.7475 37351TIP3 OH222115 8.227 2.323 21.218 -0.3926 0.1907 0.1038 37351TIP3 H122116 8.239 2.306 21.124 2.9809 0.6036 0.3066 37351TIP3 H222117 8.230 2.236 21.258 -3.8034 -0.1760 -0.1986 37352TIP3 OH222118 2.802 2.834 21.163 -0.5446 0.2826 -0.4340 37352TIP3 H122119 2.828 2.824 21.072 -0.9756 0.8316 -0.6254 37352TIP3 H222120 2.708 2.852 21.160 -0.5207 0.5353 0.1008 37353TIP3 OH222121 9.590 7.703 21.122 -0.2151 0.4877 -1.0386 37353TIP3 H122122 9.603 7.710 21.217 0.8904 1.2470 -1.2234 37353TIP3 H222123 9.511 7.753 21.104 -0.1785 0.7161 -0.5723 37354TIP3 OH222124 10.628 7.021 19.680 -0.2312 0.0096 1.1709 37354TIP3 H122125 10.646 6.935 19.718 0.7187 0.0332 0.7775 37354TIP3 H222126 10.691 7.080 19.722 0.4985 0.1298 -0.0462 37355TIP3 OH222127 6.236 1.160 0.415 -0.3948 0.4549 -0.0614 37355TIP3 H122128 6.178 1.141 0.489 -0.2875 -3.2864 -0.7352 37355TIP3 H222129 6.314 1.107 0.431 -0.3592 -0.4684 -2.7601 37356TIP3 OH222130 3.783 5.106 20.664 -0.0813 0.1942 -0.2728 37356TIP3 H122131 3.866 5.074 20.699 0.5168 2.0666 0.1749 37356TIP3 H222132 3.800 5.198 20.642 -1.6679 0.2571 -1.4534 37357TIP3 OH222133 10.724 4.815 22.118 0.1404 -0.4120 0.2131 37357TIP3 H122134 10.688 4.749 22.058 -0.9672 0.1095 0.2838 37357TIP3 H222135 10.800 4.849 22.072 -1.4042 0.8959 -1.5301 37358TIP3 OH222136 8.818 5.337 20.799 -0.3654 -0.5630 0.0306 37358TIP3 H122137 8.772 5.379 20.726 2.8599 0.4651 -1.5920 37358TIP3 H222138 8.876 5.274 20.758 1.2599 -0.2524 1.7043 37359TIP3 OH222139 5.603 1.544 20.493 -0.4981 0.1118 0.3364 37359TIP3 H122140 5.623 1.498 20.412 0.0214 2.3411 -0.8575 37359TIP3 H222141 5.526 1.597 20.473 0.6971 2.0756 0.6844 37360TIP3 OH222142 9.558 11.453 19.178 0.2821 -0.5773 0.3494 37360TIP3 H122143 9.636 11.401 19.159 0.1203 -0.6702 -0.0916 37360TIP3 H222144 9.489 11.411 19.126 0.1408 0.0444 0.0319 37361TIP3 OH222145 7.774 4.624 20.268 -0.3605 -0.1739 -0.1102 37361TIP3 H122146 7.812 4.710 20.251 -1.2084 0.4654 1.1413 37361TIP3 H222147 7.825 4.565 20.212 1.1505 0.9286 0.0219 37362TIP3 OH222148 8.522 0.780 3.451 0.4560 0.0240 0.7105 37362TIP3 H122149 8.512 0.694 3.493 0.6019 0.7231 2.2377 37362TIP3 H222150 8.583 0.827 3.507 -0.4854 1.5216 0.5268 37363TIP3 OH222151 1.212 8.469 20.310 0.1357 0.0749 -0.1173 37363TIP3 H122152 1.280 8.407 20.336 -0.0340 -0.1944 -0.3142 37363TIP3 H222153 1.142 8.415 20.275 -0.7910 0.2384 1.3759 37364TIP3 OH222154 9.105 9.761 0.499 0.2949 -0.3011 -0.0276 37364TIP3 H122155 9.036 9.825 0.512 -0.4000 -1.2000 0.8426 37364TIP3 H222156 9.175 9.809 0.454 -0.4185 0.9139 0.1405 37365TIP3 OH222157 3.398 2.638 22.256 0.6208 -0.5034 -0.7444 37365TIP3 H122158 3.476 2.591 22.287 1.2357 0.3859 -0.8902 37365TIP3 H222159 3.324 2.589 22.291 1.2254 -1.9062 -1.3737 37366TIP3 OH222160 7.933 11.185 20.420 -1.1090 0.0907 -0.7800 37366TIP3 H122161 7.959 11.139 20.340 -0.0506 -0.9401 0.1238 37366TIP3 H222162 7.989 11.263 20.422 -3.3639 1.9032 -2.6595 37367TIP3 OH222163 3.034 3.465 0.866 0.1015 -0.3206 0.0012 37367TIP3 H122164 3.125 3.439 0.878 -0.2361 -0.6842 1.9934 37367TIP3 H222165 2.996 3.396 0.811 0.7033 -0.8192 0.2087 37368TIP3 OH222166 3.864 0.564 20.525 0.5283 -0.0868 0.1470 37368TIP3 H122167 3.871 0.609 20.441 1.8593 1.5426 1.0806 37368TIP3 H222168 3.793 0.608 20.570 1.6888 1.0061 0.9727 37369TIP3 OH222169 5.065 7.860 2.327 -0.2474 -0.7027 -0.6786 37369TIP3 H122170 5.099 7.927 2.268 1.4820 1.2534 2.2897 37369TIP3 H222171 5.120 7.783 2.310 0.3284 -0.1336 -1.4595 37370TIP3 OH222172 7.416 5.051 1.343 -0.1448 0.2190 0.1371 37370TIP3 H122173 7.370 5.080 1.423 -0.3455 -1.2130 0.5758 37370TIP3 H222174 7.492 5.003 1.376 0.9300 1.3777 -0.5809 37371TIP3 OH222175 6.908 7.791 19.604 -0.3585 -0.3332 0.4262 37371TIP3 H122176 6.903 7.765 19.512 2.9056 -1.1325 0.3516 37371TIP3 H222177 6.885 7.712 19.653 -3.9900 0.5763 0.4696 37372TIP3 OH222178 0.980 5.197 21.962 0.0044 -0.2051 -0.4298 37372TIP3 H122179 1.028 5.177 22.043 0.3027 0.7475 -0.3555 37372TIP3 H222180 1.039 5.167 21.893 0.6057 0.6965 -0.3300 37373TIP3 OH222181 1.228 7.234 0.144 -0.1124 -0.4817 0.2034 37373TIP3 H122182 1.141 7.198 0.128 -0.2142 0.2787 -1.0010 37373TIP3 H222183 1.284 7.190 0.080 0.0181 0.4726 -0.3468 37374TIP3 OH222184 9.192 7.059 18.997 -0.0389 0.4885 0.3265 37374TIP3 H122185 9.141 7.004 19.058 -0.7925 1.4840 0.6140 37374TIP3 H222186 9.277 7.016 18.992 0.1752 0.5805 2.3805 37375TIP3 OH222187 6.487 7.698 19.269 0.0750 -0.3603 -0.2262 37375TIP3 H122188 6.484 7.643 19.191 0.6882 0.7525 -1.0823 37375TIP3 H222189 6.398 7.696 19.304 0.0727 -1.7985 -0.2778 37376TIP3 OH222190 4.098 10.521 0.416 0.1005 0.4217 -0.2702 37376TIP3 H122191 4.036 10.547 0.349 0.7655 0.0759 -1.0317 37376TIP3 H222192 4.077 10.577 0.491 -1.7066 -0.2955 -0.1900 37377TIP3 OH222193 11.263 11.135 22.129 0.0438 -0.2673 -0.1337 37377TIP3 H122194 11.321 11.194 22.081 -3.7278 2.0749 -2.3421 37377TIP3 H222195 11.208 11.192 22.182 -2.1415 -1.9588 -0.4119 37378TIP3 OH222196 5.209 7.850 3.517 0.4796 -0.1069 -0.7354 37378TIP3 H122197 5.172 7.763 3.529 -3.4219 1.4116 -0.0546 37378TIP3 H222198 5.296 7.846 3.556 -0.5756 -3.0148 1.6331 37379TIP3 OH222199 9.321 0.590 20.790 0.6397 0.2356 -0.1474 37379TIP3 H122200 9.284 0.558 20.872 1.5573 0.8181 0.5198 37379TIP3 H222201 9.250 0.640 20.750 -0.0147 -0.5590 -0.0167 37380TIP3 OH222202 2.635 1.029 19.912 0.3078 0.8209 -0.5226 37380TIP3 H122203 2.542 1.030 19.893 0.3205 -0.7150 -0.7360 37380TIP3 H222204 2.674 1.084 19.844 -0.1558 -0.8479 -2.2121 37381TIP3 OH222205 7.487 3.221 1.351 0.3763 -0.0922 0.3409 37381TIP3 H122206 7.454 3.178 1.431 -1.3599 -1.6498 -1.1172 37381TIP3 H222207 7.531 3.150 1.303 1.2638 0.7914 -0.1747 37382TIP3 OH222208 9.136 10.845 20.006 -0.7159 0.4213 -0.0613 37382TIP3 H122209 9.055 10.893 19.989 -1.8182 -1.0196 0.8804 37382TIP3 H222210 9.150 10.853 20.100 0.9441 1.6454 -0.3573 37383TIP3 OH222211 9.783 8.338 20.113 0.3187 -0.0160 -0.3113 37383TIP3 H122212 9.864 8.370 20.072 0.4741 0.7094 0.5453 37383TIP3 H222213 9.805 8.328 20.205 -0.3458 -0.6076 -0.2101 37384TIP3 OH222214 10.388 8.124 20.204 0.6565 0.5995 0.5277 37384TIP3 H122215 10.333 8.126 20.126 1.4755 -0.0148 -0.0850 37384TIP3 H222216 10.327 8.113 20.276 -0.0216 -0.0808 -0.1367 37385TIP3 OH222217 5.494 6.719 20.317 -0.1896 0.2169 0.2684 37385TIP3 H122218 5.407 6.697 20.284 -0.2691 0.3227 0.4057 37385TIP3 H222219 5.521 6.643 20.368 0.4269 -0.4423 -1.0053 37386TIP3 OH222220 10.545 1.706 19.988 -0.4477 0.1496 0.6657 37386TIP3 H122221 10.485 1.770 19.950 -0.0861 0.1712 0.1191 37386TIP3 H222222 10.626 1.755 20.004 0.3002 -0.4436 -1.0282 37387TIP3 OH222223 0.338 2.401 19.189 -0.0041 0.0177 0.4524 37387TIP3 H122224 0.257 2.396 19.138 1.3514 0.0066 -1.8486 37387TIP3 H222225 0.310 2.436 19.274 -2.2934 0.7906 -0.5222 37388TIP3 OH222226 4.788 11.335 1.390 -0.0743 0.2119 -0.0398 37388TIP3 H122227 4.699 11.325 1.358 0.0941 -0.7961 -0.2269 37388TIP3 H222228 4.779 11.335 1.486 -0.2735 0.1285 -0.0583 37389TIP3 OH222229 8.687 5.226 3.252 -0.1222 -0.0756 0.4515 37389TIP3 H122230 8.713 5.197 3.164 -0.2476 0.2046 0.3225 37389TIP3 H222231 8.604 5.271 3.239 0.9518 1.9625 0.3779 37390TIP3 OH222232 9.519 3.720 0.734 0.0851 0.5598 -0.1975 37390TIP3 H122233 9.519 3.628 0.706 -1.2500 0.5683 -0.3149 37390TIP3 H222234 9.550 3.768 0.657 1.7040 0.1622 0.1647 37391TIP3 OH222235 6.696 5.729 0.168 -0.1292 -0.4309 0.6490 37391TIP3 H122236 6.678 5.642 0.203 -1.0015 -1.0447 -1.2357 37391TIP3 H222237 6.638 5.738 0.092 0.9081 1.2563 -0.0119 37392TIP3 OH222238 11.430 0.073 1.931 0.3656 0.6016 -0.2303 37392TIP3 H122239 11.452 0.045 2.019 -0.2689 0.4822 -0.1051 37392TIP3 H222240 11.339 0.046 1.919 0.0111 1.8161 -0.4216 37393TIP3 OH222241 11.120 6.294 20.387 -0.1191 0.6472 0.2813 37393TIP3 H122242 11.037 6.295 20.340 -0.1202 -0.7958 0.1997 37393TIP3 H222243 11.169 6.367 20.350 0.0071 -0.6051 -2.2823 37394TIP3 OH222244 8.056 0.069 0.787 -0.1311 -0.0519 0.1918 37394TIP3 H122245 8.091 -0.020 0.797 -0.0794 0.0881 1.3289 37394TIP3 H222246 8.003 0.083 0.865 -0.6028 0.7158 -0.2535 37395TIP3 OH222247 10.008 0.540 19.110 0.5598 -0.1023 -0.0804 37395TIP3 H122248 10.034 0.610 19.051 -3.4720 1.6225 -0.1073 37395TIP3 H222249 9.945 0.487 19.060 0.8451 -1.6606 1.1038 37396TIP3 OH222250 0.811 11.596 2.670 -0.1378 -0.2416 0.3384 37396TIP3 H122251 0.788 11.549 2.750 0.0700 -0.9214 0.0026 37396TIP3 H222252 0.904 11.578 2.658 -0.0837 0.1628 0.1444 37397TIP3 OH222253 0.876 2.833 20.297 0.3575 0.0174 0.3541 37397TIP3 H122254 0.824 2.898 20.344 -0.8537 -1.2685 0.8409 37397TIP3 H222255 0.816 2.761 20.279 1.6868 -1.0416 -0.0546 37398TIP3 OH222256 2.352 7.820 21.638 -0.4507 -0.2026 -0.2887 37398TIP3 H122257 2.380 7.895 21.690 0.6751 0.8162 -2.2589 37398TIP3 H222258 2.388 7.744 21.683 3.9481 0.8806 -1.5092 37399TIP3 OH222259 11.180 7.478 19.822 -0.0279 0.0373 -0.1172 37399TIP3 H122260 11.244 7.465 19.892 0.3396 1.3093 -0.1810 37399TIP3 H222261 11.161 7.572 19.825 -0.6367 -0.0369 -1.1942 37400TIP3 OH222262 6.930 0.167 1.445 0.0812 0.4085 0.0348 37400TIP3 H122263 6.952 0.083 1.405 -0.5834 0.1183 0.2714 37400TIP3 H222264 6.943 0.231 1.375 -0.9983 -0.0847 -0.6473 37401TIP3 OH222265 4.729 1.830 19.675 0.1846 -0.0855 -0.6527 37401TIP3 H122266 4.681 1.905 19.640 3.6002 1.8356 -1.6478 37401TIP3 H222267 4.731 1.767 19.604 -0.2936 0.0740 -0.8118 37402TIP3 OH222268 5.267 7.912 21.710 0.2036 0.4745 0.1936 37402TIP3 H122269 5.220 7.973 21.652 -0.0949 2.3100 2.2167 37402TIP3 H222270 5.213 7.834 21.712 -0.1231 0.6255 -1.4405 37403TIP3 OH222271 1.967 11.255 22.068 -0.6301 0.3768 0.5214 37403TIP3 H122272 2.027 11.188 22.037 -1.1111 0.4351 -0.5714 37403TIP3 H222273 1.939 11.224 22.154 -0.0354 -0.2837 0.4895 37404TIP3 OH222274 9.650 3.118 1.544 -0.2527 -0.2567 -0.1778 37404TIP3 H122275 9.721 3.099 1.482 0.1367 -1.6471 0.6573 37404TIP3 H222276 9.651 3.045 1.605 -1.6521 0.3024 0.5600 37405TIP3 OH222277 9.351 7.146 1.057 0.6170 0.4642 -0.0669 37405TIP3 H122278 9.398 7.156 0.974 -0.3133 3.4763 -0.3276 37405TIP3 H222279 9.420 7.148 1.123 1.2222 -0.1739 -0.6557 37406TIP3 OH222280 4.874 8.120 2.181 -0.0153 0.4039 -0.0593 37406TIP3 H122281 4.933 8.126 2.256 -0.5027 0.5162 0.3122 37406TIP3 H222282 4.822 8.200 2.184 -2.2029 -0.9648 1.2944 37407TIP3 OH222283 2.141 2.691 1.049 -0.5314 -0.4609 -0.2455 37407TIP3 H122284 2.214 2.682 1.111 0.0746 0.0989 -0.8621 37407TIP3 H222285 2.153 2.619 0.988 -0.6371 -0.5083 -0.2104 37408TIP3 OH222286 4.594 5.510 1.270 0.4416 -0.3954 0.1920 37408TIP3 H122287 4.542 5.476 1.343 1.0948 -0.5779 0.5783 37408TIP3 H222288 4.534 5.569 1.224 0.4604 0.9019 1.7434 37409TIP3 OH222289 2.355 0.157 18.342 0.3573 -0.1471 0.0752 37409TIP3 H122290 2.291 0.226 18.353 0.3431 -0.2707 0.8652 37409TIP3 H222291 2.327 0.089 18.404 0.4698 -0.7791 -0.5590 37410TIP3 OH222292 6.907 11.044 2.611 0.7444 0.0139 0.3393 37410TIP3 H122293 6.913 11.033 2.516 0.9900 -0.6101 0.4212 37410TIP3 H222294 6.877 10.959 2.643 -1.4481 0.8463 0.6349 37411TIP3 OH222295 11.581 2.873 1.969 0.3418 0.2152 0.0996 37411TIP3 H122296 11.530 2.865 1.889 1.5574 -2.4760 -0.5126 37411TIP3 H222297 11.517 2.868 2.040 -0.4659 -0.5715 -0.6742 37412TIP3 OH222298 9.800 8.990 20.247 -0.1894 -0.6251 0.3259 37412TIP3 H122299 9.828 9.054 20.182 0.6941 -1.4870 -0.1800 37412TIP3 H222300 9.864 8.919 20.240 -0.0719 -0.7583 2.1336 37413TIP3 OH222301 10.303 0.925 1.542 -0.6143 -0.0715 0.3560 37413TIP3 H122302 10.238 0.993 1.525 0.0695 0.2454 -1.1215 37413TIP3 H222303 10.320 0.932 1.636 -2.4387 0.0512 0.7110 37414TIP3 OH222304 6.479 4.503 21.131 -0.0304 -0.5746 -0.4622 37414TIP3 H122305 6.540 4.442 21.090 -1.0078 -1.7618 -0.2024 37414TIP3 H222306 6.394 4.458 21.127 -1.2527 1.6921 -2.2972 37415TIP3 OH222307 7.475 5.297 19.087 -0.0476 0.2757 -0.4731 37415TIP3 H122308 7.389 5.283 19.128 0.3576 2.6034 1.3758 37415TIP3 H222309 7.526 5.342 19.154 1.7191 1.4727 -2.5192 37416TIP3 OH222310 0.630 2.753 19.273 0.0901 -0.0152 -0.0383 37416TIP3 H122311 0.708 2.789 19.230 0.8302 -0.3634 0.9875 37416TIP3 H222312 0.613 2.671 19.227 -1.3586 1.3257 -2.1129 37417TIP3 OH222313 8.111 11.040 2.529 0.5076 -0.8166 0.4154 37417TIP3 H122314 8.147 11.128 2.542 -0.3752 -0.0676 -1.7479 37417TIP3 H222315 8.102 11.005 2.618 2.5965 0.5388 1.2281 37418TIP3 OH222316 10.434 8.406 1.647 -0.5157 -0.1477 -0.3367 37418TIP3 H122317 10.359 8.415 1.705 0.1109 1.4548 0.2765 37418TIP3 H222318 10.406 8.447 1.565 -0.5399 -0.1625 -0.3361 37419TIP3 OH222319 11.496 4.110 2.887 -0.1848 -0.5201 0.0910 37419TIP3 H122320 11.573 4.158 2.916 0.5367 -0.7153 -1.3943 37419TIP3 H222321 11.500 4.026 2.934 1.4380 -1.1939 -1.1473 37420TIP3 OH222322 6.118 3.182 3.064 -0.1297 -0.0384 0.5798 37420TIP3 H122323 6.213 3.171 3.077 0.1406 2.0757 0.7059 37420TIP3 H222324 6.088 3.222 3.146 -0.7800 1.0295 -0.1568 37421TIP3 OH222325 2.791 7.374 21.100 0.0034 -0.0591 -0.1738 37421TIP3 H122326 2.778 7.325 21.019 1.9071 -1.8775 0.5247 37421TIP3 H222327 2.720 7.345 21.157 0.4441 -1.1929 -0.1683 37422TIP3 OH222328 6.011 4.913 19.554 -0.1198 -0.0704 -0.3364 37422TIP3 H122329 6.078 4.971 19.591 -0.3042 -1.5970 2.6663 37422TIP3 H222330 5.932 4.968 19.549 0.2637 0.5635 0.3051 37423TIP3 OH222331 4.120 0.987 19.484 0.3981 -0.0115 0.0222 37423TIP3 H122332 4.082 0.994 19.396 -0.1172 -0.9700 0.1574 37423TIP3 H222333 4.204 0.943 19.470 -0.1258 -1.0736 0.1001 37424TIP3 OH222334 3.422 0.218 20.235 0.7750 -0.4458 0.2578 37424TIP3 H122335 3.356 0.149 20.234 0.1734 0.1158 0.4922 37424TIP3 H222336 3.373 0.299 20.249 1.1020 0.4472 -2.9191 37425TIP3 OH222337 4.129 10.609 21.614 -0.2171 -1.1152 -0.0623 37425TIP3 H122338 4.105 10.645 21.529 0.2700 0.4755 0.4469 37425TIP3 H222339 4.213 10.565 21.598 -0.6829 -1.8177 -0.6310 37426TIP3 OH222340 0.445 8.540 20.866 0.0873 -0.7337 0.0099 37426TIP3 H122341 0.355 8.532 20.834 -0.2222 3.0367 -0.5682 37426TIP3 H222342 0.500 8.517 20.791 -0.2289 -3.8066 0.5824 37427TIP3 OH222343 4.377 5.054 3.174 -0.1419 0.3853 0.1902 37427TIP3 H122344 4.295 5.011 3.199 -0.5800 1.5704 0.8926 37427TIP3 H222345 4.435 5.041 3.249 -1.0238 2.8364 1.4159 37428TIP3 OH222346 1.839 9.601 22.402 0.0940 0.0084 0.1097 37428TIP3 H122347 1.825 9.608 22.496 0.7796 0.9512 0.1584 37428TIP3 H222348 1.891 9.521 22.391 -0.3282 -0.3164 0.4918 37429TIP3 OH222349 8.329 1.570 22.005 -0.9240 0.1527 0.4401 37429TIP3 H122350 8.415 1.529 21.997 -0.1607 1.8312 -0.4567 37429TIP3 H222351 8.282 1.515 22.068 0.7376 -0.8846 0.8368 37430TIP3 OH222352 10.414 5.745 22.308 0.0286 -0.1006 -0.4915 37430TIP3 H122353 10.391 5.790 22.390 1.5550 -0.5774 0.2295 37430TIP3 H222354 10.362 5.665 22.309 0.1461 -0.1772 0.1029 37431TIP3 OH222355 5.647 5.361 3.230 -0.0912 -0.3804 0.6096 37431TIP3 H122356 5.617 5.393 3.315 0.1751 -0.1302 0.6102 37431TIP3 H222357 5.651 5.266 3.241 1.6909 -0.2478 1.4746 37432TIP3 OH222358 7.992 1.921 1.107 0.0280 0.5006 0.2900 37432TIP3 H122359 7.928 1.991 1.122 0.2617 0.8420 -0.2565 37432TIP3 H222360 8.023 1.898 1.194 -0.5445 0.6084 0.5300 37433TIP3 OH222361 0.915 10.437 19.756 -0.6988 0.0798 -0.0036 37433TIP3 H122362 0.918 10.358 19.701 1.2395 -0.1703 0.3687 37433TIP3 H222363 0.873 10.409 19.837 0.9704 -0.9270 0.5684 37434TIP3 OH222364 1.269 4.677 1.906 -0.7576 -0.4968 -0.3672 37434TIP3 H122365 1.242 4.614 1.973 0.0045 -1.7833 -1.2442 37434TIP3 H222366 1.287 4.757 1.955 -1.1947 -1.1128 0.8421 37435TIP3 OH222367 6.744 6.533 20.410 -0.4722 0.3071 0.6577 37435TIP3 H122368 6.701 6.612 20.378 1.7305 1.5895 0.6526 37435TIP3 H222369 6.719 6.465 20.349 0.0651 1.7104 -1.2075 37436TIP3 OH222370 5.867 7.766 17.798 0.2005 0.4139 0.0046 37436TIP3 H122371 5.935 7.833 17.807 0.4123 -0.0104 1.9411 37436TIP3 H222372 5.915 7.683 17.797 -0.2334 0.1343 0.9655 37437TIP3 OH222373 8.020 8.165 18.667 -0.1115 0.4104 0.2673 37437TIP3 H122374 8.075 8.213 18.605 1.1725 -0.6365 0.5508 37437TIP3 H222375 7.967 8.107 18.611 -0.1106 0.6069 0.0596 37438TIP3 OH222376 10.746 5.540 20.731 0.0743 0.0538 -0.0583 37438TIP3 H122377 10.667 5.591 20.747 1.7123 3.0412 -0.7029 37438TIP3 H222378 10.744 5.472 20.798 -2.2586 0.9727 0.9281 37439TIP3 OH222379 0.786 1.710 18.669 0.0196 -0.6362 0.0718 37439TIP3 H122380 0.785 1.793 18.716 0.3876 -0.3316 -0.4540 37439TIP3 H222381 0.866 1.713 18.616 -0.8061 -0.6232 -1.2132 37440TIP3 OH222382 8.428 8.192 1.898 -0.0483 0.0152 -0.2530 37440TIP3 H122383 8.392 8.177 1.810 -1.3147 -1.6535 0.5089 37440TIP3 H222384 8.490 8.264 1.886 1.1385 -1.2979 -2.8771 37441TIP3 OH222385 6.136 3.492 19.231 -0.5449 -0.0242 0.0721 37441TIP3 H122386 6.186 3.510 19.310 -2.1887 0.1411 1.1106 37441TIP3 H222387 6.196 3.440 19.177 1.3346 1.5100 0.5202 37442TIP3 OH222388 6.090 6.189 20.893 0.1578 -0.4330 -0.5724 37442TIP3 H122389 6.006 6.166 20.853 -0.5209 -0.0941 0.5992 37442TIP3 H222390 6.136 6.238 20.826 -0.7121 -0.3725 -1.1407 37443TIP3 OH222391 6.579 9.103 21.472 -0.4199 0.0658 -0.5858 37443TIP3 H122392 6.487 9.103 21.500 -0.4563 0.1415 -0.7039 37443TIP3 H222393 6.580 9.052 21.391 -0.6634 1.5408 -1.5531 37444TIP3 OH222394 10.891 6.099 0.601 -0.0151 0.2917 -0.1762 37444TIP3 H122395 10.949 6.155 0.653 2.5993 -1.6109 -0.8224 37444TIP3 H222396 10.920 6.113 0.510 -0.7344 -0.5257 -0.5411 37445TIP3 OH222397 1.487 7.924 20.469 -0.6716 -0.3864 0.1492 37445TIP3 H122398 1.580 7.930 20.450 -0.6635 0.3436 0.4035 37445TIP3 H222399 1.472 7.831 20.484 0.1544 -0.4250 0.8089 37446TIP3 OH222400 2.209 6.229 20.114 -0.1996 -0.0925 -0.3432 37446TIP3 H122401 2.292 6.274 20.132 -0.6778 0.6284 0.0824 37446TIP3 H222402 2.153 6.252 20.187 -0.0519 -2.4699 0.5966 37447TIP3 OH222403 0.892 9.663 2.866 -0.0261 -0.1064 -0.4686 37447TIP3 H122404 0.981 9.648 2.834 -1.1346 -1.4027 -3.1614 37447TIP3 H222405 0.881 9.758 2.861 2.1523 0.4884 2.9045 37448TIP3 OH222406 2.415 7.976 19.637 0.0172 -0.4214 -0.5606 37448TIP3 H122407 2.339 7.921 19.619 -0.5854 0.5194 -0.9968 37448TIP3 H222408 2.378 8.063 19.652 0.8020 -0.3998 1.6260 37449TIP3 OH222409 3.876 9.423 20.344 0.6213 0.8858 0.0515 37449TIP3 H122410 3.955 9.389 20.385 -0.2343 -2.2672 -0.6128 37449TIP3 H222411 3.804 9.380 20.389 -0.5852 1.4923 -1.1903 37450TIP3 OH222412 7.057 5.007 22.157 0.4076 -0.1659 -0.1748 37450TIP3 H122413 6.977 5.016 22.208 -0.9686 1.5697 -2.4524 37450TIP3 H222414 7.118 5.070 22.198 -0.5655 0.9845 -0.4490 37451TIP3 OH222415 0.853 9.708 20.779 0.1203 0.1581 0.3827 37451TIP3 H122416 0.862 9.697 20.874 -1.2257 0.4588 0.5621 37451TIP3 H222417 0.763 9.739 20.767 0.2152 -0.0612 -1.0121 37452TIP3 OH222418 5.987 9.391 3.159 -0.0390 -0.3352 -0.6088 37452TIP3 H122419 5.973 9.323 3.224 0.6417 0.3670 0.3078 37452TIP3 H222420 6.077 9.421 3.175 0.5631 -0.8856 -2.5918 37453TIP3 OH222421 9.720 7.245 19.261 0.7042 -0.3083 -0.5845 37453TIP3 H122422 9.811 7.274 19.273 -0.0793 2.2802 -0.2529 37453TIP3 H222423 9.728 7.162 19.214 3.2378 -0.2384 -0.4551 37454TIP3 OH222424 10.969 5.204 19.225 -0.1193 -0.1531 -0.1330 37454TIP3 H122425 10.905 5.134 19.216 -1.8263 1.4102 -0.6750 37454TIP3 H222426 10.939 5.273 19.166 1.2380 1.2462 0.7094 37455TIP3 OH222427 6.660 5.963 20.577 0.5272 -0.0063 -0.2148 37455TIP3 H122428 6.719 5.899 20.538 0.5637 0.2108 -0.5272 37455TIP3 H222429 6.649 5.934 20.668 1.1023 -0.0611 -0.1556 37456TIP3 OH222430 3.040 0.651 1.046 -0.6322 -0.6172 0.3048 37456TIP3 H122431 2.995 0.735 1.058 1.7038 0.5939 1.3936 37456TIP3 H222432 3.046 0.640 0.951 0.1780 1.1699 0.1123 37457TIP3 OH222433 5.580 5.404 22.047 -0.2182 0.5213 0.8452 37457TIP3 H122434 5.532 5.323 22.064 0.2171 0.5732 2.4054 37457TIP3 H222435 5.556 5.427 21.957 -1.1726 -0.7644 0.7437 37458TIP3 OH222436 5.888 2.104 19.390 0.3793 -0.0390 0.1487 37458TIP3 H122437 5.850 2.036 19.335 0.1691 -0.1046 0.3729 37458TIP3 H222438 5.812 2.153 19.422 0.4803 -0.2167 0.6626 37459TIP3 OH222439 4.063 8.095 22.262 -0.3015 0.1600 -0.7918 37459TIP3 H122440 3.981 8.059 22.229 0.3122 -0.8922 -1.2194 37459TIP3 H222441 4.125 8.022 22.258 0.3293 0.5568 0.7476 37460TIP3 OH222442 6.013 2.221 3.515 0.3189 -0.3989 0.0279 37460TIP3 H122443 6.021 2.298 3.459 2.2245 -0.1938 0.5207 37460TIP3 H222444 6.035 2.252 3.603 -0.1068 -1.2417 0.4436 37461TIP3 OH222445 7.919 4.417 0.860 -0.3934 0.4644 -0.5799 37461TIP3 H122446 8.006 4.436 0.827 -0.2486 0.5246 -0.1708 37461TIP3 H222447 7.895 4.494 0.913 0.8445 -1.0226 2.4157 37462TIP3 OH222448 1.292 5.616 0.983 -0.3188 0.0935 0.2627 37462TIP3 H122449 1.239 5.537 0.978 -1.7000 0.9977 -0.3646 37462TIP3 H222450 1.233 5.686 0.954 0.4278 1.5602 2.0451 37463TIP3 OH222451 9.790 3.842 1.410 -0.0973 -0.8133 0.0295 37463TIP3 H122452 9.864 3.866 1.465 1.3257 -0.7075 -1.8357 37463TIP3 H222453 9.771 3.751 1.432 0.9514 -1.0068 0.1540 37464TIP3 OH222454 9.482 6.095 19.964 0.3231 -0.2118 -0.5812 37464TIP3 H122455 9.529 6.081 20.047 0.1475 1.2359 -0.2163 37464TIP3 H222456 9.469 6.006 19.929 1.3676 -0.7784 0.3924 37465TIP3 OH222457 11.030 1.782 21.865 0.8611 -0.3770 0.3435 37465TIP3 H122458 11.097 1.787 21.933 1.4162 0.6253 -0.2477 37465TIP3 H222459 10.965 1.847 21.890 0.3378 -1.0073 0.6569 37466TIP3 OH222460 1.183 6.493 20.053 -0.0484 0.1521 -0.3995 37466TIP3 H122461 1.202 6.586 20.047 -0.9707 0.3108 -1.0048 37466TIP3 H222462 1.119 6.476 19.984 -0.0235 -0.8955 -0.1902 37467TIP3 OH222463 0.599 5.879 3.143 0.7082 -0.0405 0.2181 37467TIP3 H122464 0.505 5.891 3.126 0.3421 1.2695 2.6292 37467TIP3 H222465 0.602 5.814 3.213 1.5252 0.5199 0.7218 37468TIP3 OH222466 5.704 11.069 21.078 -0.5447 -0.6057 -0.2379 37468TIP3 H122467 5.619 11.033 21.051 -0.3736 -0.7947 -0.5246 37468TIP3 H222468 5.760 11.059 21.001 -0.5303 0.3953 -0.3704 37469TIP3 OH222469 6.568 3.604 20.406 0.3043 0.3819 0.2631 37469TIP3 H122470 6.550 3.692 20.438 1.7499 0.5191 0.7608 37469TIP3 H222471 6.485 3.557 20.415 -0.8727 2.0255 -1.2359 37470TIP3 OH222472 2.612 5.164 20.819 0.3837 0.1834 0.1532 37470TIP3 H122473 2.701 5.199 20.813 0.4223 0.7808 2.8638 37470TIP3 H222474 2.617 5.079 20.777 1.4489 1.3981 -2.4206 37471TIP3 OH222475 10.154 7.143 21.214 -0.3949 -0.4609 0.2834 37471TIP3 H122476 10.079 7.165 21.269 1.9819 0.4228 3.4756 37471TIP3 H222477 10.151 7.206 21.142 -2.0091 0.3321 1.0004 37472TIP3 OH222478 1.988 1.643 21.481 -0.6878 -0.2880 -0.9705 37472TIP3 H122479 2.033 1.720 21.517 -0.3739 -0.7232 -0.4060 37472TIP3 H222480 2.035 1.624 21.400 -0.4721 -0.1611 -0.8764 37473TIP3 OH222481 6.003 4.431 21.504 0.7688 -0.3781 -0.0767 37473TIP3 H122482 5.980 4.346 21.541 1.4261 0.2170 1.8389 37473TIP3 H222483 5.923 4.482 21.508 0.7645 -0.4103 0.2966 37474TIP3 OH222484 9.688 7.128 20.563 -0.2927 -0.3829 -0.3425 37474TIP3 H122485 9.762 7.178 20.597 -1.1343 0.5565 0.1549 37474TIP3 H222486 9.669 7.063 20.631 -0.5212 -0.0077 -0.0462 37475TIP3 OH222487 3.934 5.720 20.401 0.4100 0.1574 -0.2041 37475TIP3 H122488 3.942 5.682 20.488 0.3733 -2.0994 -1.1197 37475TIP3 H222489 4.015 5.695 20.356 -0.3859 -0.4102 -1.3877 37476TIP3 OH222490 7.943 6.784 1.215 -0.4498 0.0985 0.0606 37476TIP3 H122491 7.897 6.839 1.152 -0.3759 -0.3646 -0.4078 37476TIP3 H222492 7.991 6.721 1.162 -2.3249 -1.8849 0.5830 37477TIP3 OH222493 9.795 8.922 1.202 0.3892 -0.4412 -0.0909 37477TIP3 H122494 9.857 8.886 1.139 -0.1942 2.3696 -2.5095 37477TIP3 H222495 9.711 8.924 1.155 -0.0074 2.0231 0.5510 37478TIP3 OH222496 1.084 1.147 19.295 0.0169 -0.2367 -0.3561 37478TIP3 H122497 1.062 1.067 19.344 0.2354 0.5718 1.1316 37478TIP3 H222498 1.016 1.210 19.319 -1.5369 -0.5937 -3.3512 37479TIP3 OH222499 9.499 7.245 0.380 0.3092 0.2983 0.2664 37479TIP3 H122500 9.426 7.185 0.372 0.6738 -1.0571 4.7323 37479TIP3 H222501 9.460 7.332 0.374 -1.1339 -0.3695 -0.4180 37480TIP3 OH222502 6.530 9.634 22.018 -0.1380 -0.1318 0.2314 37480TIP3 H122503 6.586 9.694 22.067 1.7300 -1.8567 0.3349 37480TIP3 H222504 6.455 9.618 22.076 -0.7101 2.0534 0.1732 37481TIP3 OH222505 7.971 5.586 20.196 -0.5196 -0.0962 0.2424 37481TIP3 H122506 7.932 5.523 20.136 0.3799 -0.4280 -0.0066 37481TIP3 H222507 7.911 5.587 20.271 -1.3136 -0.1539 -0.3676 37482TIP3 OH222508 6.851 3.645 22.229 0.3956 -0.2352 0.1797 37482TIP3 H122509 6.893 3.564 22.258 -0.6151 -1.0196 -0.4782 37482TIP3 H222510 6.823 3.688 22.311 0.5227 -0.7779 0.5107 37483TIP3 OH222511 6.124 3.452 21.996 0.5299 -0.0881 0.0164 37483TIP3 H122512 6.190 3.420 22.057 0.2264 1.5287 1.2758 37483TIP3 H222513 6.173 3.497 21.928 0.7692 0.8546 0.7946 37484TIP3 OH222514 4.729 3.930 22.215 -0.2674 -0.3490 -0.3640 37484TIP3 H122515 4.708 3.845 22.176 0.8173 -0.3594 -0.9615 37484TIP3 H222516 4.661 3.989 22.182 0.8960 -0.2340 -2.7647 37485TIP3 OH222517 4.035 0.065 21.652 0.5962 0.0656 -0.0609 37485TIP3 H122518 4.087 0.134 21.693 0.6114 -0.0626 0.1383 37485TIP3 H222519 4.096 0.022 21.592 0.1827 1.1861 -1.3170 37486TIP3 OH222520 5.454 4.538 18.926 0.1486 -0.1868 -0.7354 37486TIP3 H122521 5.542 4.520 18.893 0.0809 -0.4241 -0.7876 37486TIP3 H222522 5.396 4.504 18.858 0.0182 1.3904 -1.4646 37487TIP3 OH222523 3.418 0.278 1.157 0.4953 0.0403 0.3128 37487TIP3 H122524 3.483 0.346 1.175 -1.1843 2.1309 -0.9553 37487TIP3 H222525 3.404 0.235 1.241 0.2806 2.5573 1.6711 37488TIP3 OH222526 0.659 2.261 19.998 0.0648 -0.5327 0.0614 37488TIP3 H122527 0.708 2.280 20.078 -2.8305 -1.8227 2.3349 37488TIP3 H222528 0.572 2.300 20.013 -2.0090 -4.4952 -0.4088 37489TIP3 OH222529 11.536 9.823 1.213 -0.0298 0.1746 -0.2382 37489TIP3 H122530 11.518 9.764 1.287 0.2055 0.9408 0.4430 37489TIP3 H222531 11.476 9.794 1.144 -0.6702 -0.1801 0.4534 37490TIP3 OH222532 0.989 6.671 21.109 -0.2384 -0.4354 -0.4792 37490TIP3 H122533 0.903 6.640 21.137 -0.4745 0.5268 -0.0964 37490TIP3 H222534 1.042 6.592 21.099 -0.7000 -0.9229 0.8529 37491TIP3 OH222535 9.070 1.488 21.988 0.0926 0.2453 0.3213 37491TIP3 H122536 8.974 1.491 21.992 0.0500 -1.0907 0.8668 37491TIP3 H222537 9.096 1.579 21.973 -1.2098 0.7984 1.1722 37492TIP3 OH222538 7.518 3.649 22.231 0.7227 0.1620 0.0286 37492TIP3 H122539 7.539 3.574 22.174 -0.4241 -0.1388 -0.0137 37492TIP3 H222540 7.458 3.613 22.296 -0.2321 1.1606 -0.2891 37493TIP3 OH222541 3.395 9.762 20.210 0.1355 0.3197 -0.0222 37493TIP3 H122542 3.476 9.719 20.182 -1.1172 -1.8069 -0.5860 37493TIP3 H222543 3.403 9.852 20.178 2.0291 0.0066 -0.5335 37494TIP3 OH222544 6.468 9.238 19.722 -0.3658 0.3511 0.1833 37494TIP3 H122545 6.458 9.193 19.638 -0.5769 0.8433 -0.0607 37494TIP3 H222546 6.503 9.171 19.781 -0.7337 -0.1523 -0.1543 37495TIP3 OH222547 4.770 8.208 0.286 -0.3095 0.2751 1.2112 37495TIP3 H122548 4.831 8.257 0.341 2.6209 1.7118 -2.8181 37495TIP3 H222549 4.734 8.274 0.227 -2.7268 -1.2600 0.8303 37496TIP3 OH222550 6.432 10.763 18.479 -0.2354 -0.1292 0.0484 37496TIP3 H122551 6.499 10.757 18.548 1.3328 -1.6466 -1.4961 37496TIP3 H222552 6.449 10.848 18.437 -0.1577 0.0902 0.5129 37497TIP3 OH222553 4.612 0.562 2.561 0.0732 -0.0342 0.5988 37497TIP3 H122554 4.531 0.608 2.584 -0.1935 -0.5236 0.6631 37497TIP3 H222555 4.623 0.498 2.631 0.5896 0.1146 0.6578 37498TIP3 OH222556 7.336 1.590 20.722 0.4825 0.0896 -0.1839 37498TIP3 H122557 7.366 1.625 20.638 0.2793 -1.1899 -0.8154 37498TIP3 H222558 7.365 1.654 20.787 -0.3999 1.7020 -1.3396 37499TIP3 OH222559 8.839 3.838 2.028 -0.3765 -0.0258 0.1946 37499TIP3 H122560 8.758 3.872 1.990 -0.1083 -0.7225 -1.0612 37499TIP3 H222561 8.883 3.915 2.063 -1.1393 0.4887 0.0572 37500TIP3 OH222562 6.385 2.070 3.115 0.2291 -0.5869 1.0756 37500TIP3 H122563 6.460 2.076 3.056 -0.1242 -0.9403 0.5858 37500TIP3 H222564 6.416 2.017 3.188 1.0767 0.9005 1.8596 37501TIP3 OH222565 5.825 5.949 3.219 -0.0105 0.1987 -0.3120 37501TIP3 H122566 5.848 5.921 3.307 -0.0876 -1.5485 -0.7976 37501TIP3 H222567 5.864 5.883 3.162 0.3541 1.4949 -1.6187 37502TIP3 OH222568 8.436 4.286 0.244 -0.0774 -0.8424 -0.0985 37502TIP3 H122569 8.360 4.230 0.259 -1.1484 0.2134 -1.3504 37502TIP3 H222570 8.405 4.353 0.183 1.1631 1.0991 1.2981 37503TIP3 OH222571 2.333 4.535 2.832 -0.3034 -0.3960 -0.0349 37503TIP3 H122572 2.329 4.630 2.822 0.2135 -0.2882 0.7022 37503TIP3 H222573 2.365 4.502 2.748 0.8440 0.1969 0.1566 37504TIP3 OH222574 8.360 3.330 19.258 -0.2149 0.6322 0.1852 37504TIP3 H122575 8.399 3.323 19.171 2.7120 1.6068 1.3024 37504TIP3 H222576 8.405 3.262 19.310 -1.9108 0.0597 0.9789 37505TIP3 OH222577 5.981 0.045 3.526 0.2922 0.6283 -0.5225 37505TIP3 H122578 5.994 0.011 3.615 2.7873 -0.3859 -1.1986 37505TIP3 H222579 5.887 0.065 3.522 -0.0689 -0.1660 2.0240 37506TIP3 OH222580 5.228 7.259 19.933 0.7165 -0.1869 -0.1505 37506TIP3 H122581 5.268 7.274 20.019 1.5703 0.2137 -0.5970 37506TIP3 H222582 5.248 7.167 19.914 -0.2305 -0.5269 0.4481 37507TIP3 OH222583 10.255 7.976 1.829 0.4985 0.5957 -0.6240 37507TIP3 H122584 10.207 8.054 1.800 -2.4859 -0.6967 0.4441 37507TIP3 H222585 10.243 7.913 1.758 0.3379 0.1526 -0.2066 37508TIP3 OH222586 11.583 3.619 20.336 0.2212 -0.5087 0.0551 37508TIP3 H122587 11.613 3.549 20.394 -0.2023 1.0312 2.2578 37508TIP3 H222588 11.488 3.619 20.346 0.2283 0.4599 0.2144 37509TIP3 OH222589 3.848 5.627 2.205 -0.0873 -0.4385 -0.3885 37509TIP3 H122590 3.859 5.552 2.146 -0.2018 -1.1092 0.4273 37509TIP3 H222591 3.916 5.688 2.179 -1.4673 0.2616 -2.6676 37510TIP3 OH222592 6.457 4.697 20.896 0.1416 0.0994 0.0676 37510TIP3 H122593 6.493 4.628 20.951 -0.9115 0.1374 0.8395 37510TIP3 H222594 6.524 4.714 20.830 1.7907 0.5837 1.7925 37511TIP3 OH222595 8.841 8.142 21.843 0.2091 0.0867 -0.2464 37511TIP3 H122596 8.889 8.173 21.766 0.1899 1.0389 0.1127 37511TIP3 H222597 8.850 8.047 21.840 1.9059 0.2238 -0.3310 37512TIP3 OH222598 5.133 4.569 22.193 -0.3936 0.3663 -0.8869 37512TIP3 H122599 5.224 4.598 22.194 -0.0280 -0.7500 -0.5793 37512TIP3 H222600 5.117 4.541 22.103 -0.0963 -0.4282 -0.7015 37513TIP3 OH222601 3.984 3.441 0.757 0.7329 0.4999 0.4299 37513TIP3 H122602 3.924 3.501 0.801 -0.3060 -0.7818 0.8082 37513TIP3 H222603 3.952 3.437 0.667 0.0292 -0.4212 0.7058 37514TIP3 OH222604 8.849 8.504 21.132 0.4843 -0.2328 -0.5172 37514TIP3 H122605 8.932 8.472 21.096 0.0932 -1.5941 -0.2746 37514TIP3 H222606 8.787 8.494 21.060 0.3839 0.0948 -0.4733 37515TIP3 OH222607 5.575 4.051 21.008 0.5935 0.6366 -0.2943 37515TIP3 H122608 5.552 4.043 21.101 0.1936 2.1463 -0.2390 37515TIP3 H222609 5.563 3.963 20.973 2.5618 -0.4374 1.4584 37516TIP3 OH222610 6.832 1.515 19.898 -0.1752 -0.1988 -0.3116 37516TIP3 H122611 6.780 1.435 19.900 -1.0613 0.3296 -1.3225 37516TIP3 H222612 6.922 1.484 19.907 -0.6223 -1.1278 1.4059 37517TIP3 OH222613 10.556 7.321 20.624 0.2222 0.2058 -0.4500 37517TIP3 H122614 10.529 7.358 20.540 1.7614 0.7830 -0.7172 37517TIP3 H222615 10.495 7.248 20.638 0.0719 -0.0443 -2.1714 37518TIP3 OH222616 11.211 7.882 21.182 -0.0044 0.1787 -0.2250 37518TIP3 H122617 11.126 7.850 21.211 0.3023 0.0077 0.5142 37518TIP3 H222618 11.241 7.818 21.118 0.9266 -1.4800 1.7446 37519TIP3 OH222619 10.104 0.675 18.881 0.0365 0.1522 0.0129 37519TIP3 H122620 10.069 0.762 18.863 0.7369 0.6695 0.9796 37519TIP3 H222621 10.102 0.629 18.797 2.2842 2.0723 -1.2247 37520TIP3 OH222622 8.545 11.116 20.170 0.2757 0.3628 -0.1725 37520TIP3 H122623 8.637 11.139 20.176 0.6392 -0.7146 -1.1683 37520TIP3 H222624 8.503 11.193 20.132 0.3870 1.6051 2.0466 37521TIP3 OH222625 0.781 4.896 20.104 -0.9184 -0.0391 -0.4233 37521TIP3 H122626 0.817 4.812 20.133 -2.8464 -0.3200 1.3404 37521TIP3 H222627 0.812 4.905 20.013 0.0121 -2.2292 -0.3858 37522TIP3 OH222628 2.137 1.963 19.599 0.2927 0.6657 0.1219 37522TIP3 H122629 2.054 1.928 19.569 0.8290 -0.5382 -0.0334 37522TIP3 H222630 2.115 2.017 19.674 -0.7627 1.4751 -0.7556 37523TIP3 OH222631 10.600 6.281 3.378 -0.1672 0.0416 -0.8502 37523TIP3 H122632 10.659 6.305 3.450 0.8476 1.0963 -1.9815 37523TIP3 H222633 10.569 6.364 3.344 0.1964 -0.3747 -2.2805 37524TIP3 OH222634 9.971 4.126 19.344 -0.4119 0.0233 -0.3830 37524TIP3 H122635 9.918 4.131 19.264 0.6310 -1.2724 -1.1959 37524TIP3 H222636 10.046 4.184 19.326 1.8140 -3.0451 -2.0234 37525TIP3 OH222637 0.590 3.095 21.941 -0.0942 0.1029 0.0736 37525TIP3 H122638 0.601 3.189 21.933 -0.2533 0.2045 0.8915 37525TIP3 H222639 0.588 3.062 21.851 -4.8691 1.4344 -0.5996 37526TIP3 OH222640 3.061 1.516 0.025 -0.1957 0.1791 0.2799 37526TIP3 H122641 3.086 1.427 0.048 -0.9397 -0.2327 -0.4473 37526TIP3 H222642 3.144 1.561 0.011 0.2051 -0.1832 1.4079 37527TIP3 OH222643 1.747 3.278 20.854 0.5210 0.4475 0.5291 37527TIP3 H122644 1.839 3.258 20.871 0.9527 1.6055 -0.3278 37527TIP3 H222645 1.749 3.351 20.791 -0.9782 0.4223 0.4134 37528TIP3 OH222646 9.604 2.164 22.345 -0.2985 0.4665 -0.2361 37528TIP3 H122647 9.686 2.116 22.347 0.1201 1.1196 2.6558 37528TIP3 H222648 9.608 2.214 22.264 2.7034 1.3000 0.2982 37529TIP3 OH222649 10.355 5.017 21.190 0.4241 1.1186 -0.4872 37529TIP3 H122650 10.293 5.089 21.176 1.0407 1.4923 -1.3599 37529TIP3 H222651 10.368 5.014 21.285 -1.1531 0.8374 -0.2459 37530TIP3 OH222652 9.895 10.917 21.039 -0.8322 -0.3091 -0.7344 37530TIP3 H122653 9.899 11.012 21.025 0.9514 -0.3283 -0.5956 37530TIP3 H222654 9.973 10.883 20.996 -1.5067 -1.7454 -0.8714 37531TIP3 OH222655 10.852 1.424 19.094 -0.0425 0.7424 0.0148 37531TIP3 H122656 10.803 1.347 19.123 -3.1799 2.1851 -0.9183 37531TIP3 H222657 10.854 1.416 18.998 -0.3915 1.7726 -0.0882 37532TIP3 OH222658 3.075 0.843 21.001 0.0124 -0.3862 -0.8718 37532TIP3 H122659 3.006 0.823 21.064 -0.0713 -0.4147 -0.9721 37532TIP3 H222660 3.029 0.861 20.919 0.0573 0.6823 -0.6750 37533TIP3 OH222661 8.508 8.065 19.346 0.0120 -0.0269 -0.1274 37533TIP3 H122662 8.461 8.141 19.380 1.2599 0.7209 0.0035 37533TIP3 H222663 8.521 8.008 19.422 -0.9785 -0.4251 -0.2400 37534TIP3 OH222664 7.385 2.850 19.910 0.8157 -0.6204 0.3256 37534TIP3 H122665 7.379 2.861 20.005 -0.9505 2.0716 0.0106 37534TIP3 H222666 7.301 2.813 19.885 0.5520 0.4209 -0.3634 37535TIP3 OH222667 4.406 7.356 22.505 -0.2940 -0.7032 0.0774 37535TIP3 H122668 4.424 7.356 22.411 0.7782 -1.2795 0.2587 37535TIP3 H222669 4.483 7.397 22.544 -1.0483 0.1785 0.6675 37536TIP3 OH222670 1.580 9.197 20.074 -0.5278 0.4214 0.1280 37536TIP3 H122671 1.599 9.117 20.123 0.6451 -0.5265 -1.7380 37536TIP3 H222672 1.495 9.182 20.033 0.3938 -0.6102 -1.5097 37537TIP3 OH222673 8.458 9.325 18.190 0.0936 0.0747 0.3266 37537TIP3 H122674 8.429 9.413 18.214 0.0760 0.0922 0.2453 37537TIP3 H222675 8.378 9.274 18.183 -0.1952 0.7607 -2.4986 37538TIP3 OH222676 0.878 10.417 1.161 0.2816 0.5433 -0.4667 37538TIP3 H122677 0.904 10.509 1.157 2.0939 0.2323 1.8012 37538TIP3 H222678 0.929 10.374 1.092 0.6730 1.0056 -0.4669 37539TIP3 OH222679 5.288 3.431 2.942 -0.2643 -0.5803 0.4353 37539TIP3 H122680 5.261 3.378 3.016 -1.4995 1.3529 1.4607 37539TIP3 H222681 5.210 3.439 2.888 -0.2096 0.4611 0.4891 37540TIP3 OH222682 8.739 8.021 1.852 -0.0767 0.3028 0.2654 37540TIP3 H122683 8.671 8.056 1.794 -2.6985 0.9034 3.3794 37540TIP3 H222684 8.786 8.099 1.883 -0.5023 0.2983 0.9550 37541TIP3 OH222685 10.232 10.993 20.535 0.2821 -0.1307 -0.1922 37541TIP3 H122686 10.209 10.911 20.578 1.8533 -0.0662 0.8173 37541TIP3 H222687 10.206 11.061 20.598 3.3938 -0.0653 1.1775 37542TIP3 OH222688 3.619 6.703 20.169 -0.1694 0.5519 -0.2889 37542TIP3 H122689 3.664 6.786 20.151 2.0724 -0.1141 1.6375 37542TIP3 H222690 3.625 6.693 20.264 -0.1760 -1.9265 -0.4810 37543TIP3 OH222691 7.231 9.144 18.859 -0.2137 0.1276 -0.2843 37543TIP3 H122692 7.206 9.226 18.816 -1.0737 -0.7873 -1.6011 37543TIP3 H222693 7.326 9.140 18.850 -0.0340 1.4825 0.7616 37544TIP3 OH222694 4.580 8.057 1.074 0.0620 0.3566 0.1841 37544TIP3 H122695 4.490 8.037 1.102 -0.2524 1.0474 -0.3053 37544TIP3 H222696 4.613 8.117 1.141 0.4665 -0.5551 0.8210 37545TIP3 OH222697 9.313 5.942 22.331 0.3987 0.1102 0.2945 37545TIP3 H122698 9.331 5.901 22.416 1.0776 -0.0930 0.0616 37545TIP3 H222699 9.392 5.992 22.311 0.7317 -0.7995 -0.7616 37546TIP3 OH222700 8.170 4.199 2.962 -0.4545 -0.0237 0.2152 37546TIP3 H122701 8.214 4.164 2.884 0.7005 -1.6243 1.5170 37546TIP3 H222702 8.082 4.161 2.958 0.0599 -1.2785 0.4148 37547TIP3 OH222703 11.321 10.692 0.361 0.4554 0.3915 0.1357 37547TIP3 H122704 11.351 10.602 0.347 -0.5766 -0.0647 0.6933 37547TIP3 H222705 11.308 10.698 0.456 1.1319 1.3452 0.1813 37548TIP3 OH222706 11.284 3.709 21.858 0.1769 -0.5349 0.3370 37548TIP3 H122707 11.217 3.709 21.790 0.5670 1.0005 -0.0908 37548TIP3 H222708 11.357 3.659 21.821 0.4262 0.3781 -0.4532 37549TIP3 OH222709 7.853 1.581 2.334 0.3967 -0.2296 0.1259 37549TIP3 H122710 7.804 1.659 2.358 0.0692 -0.3763 -0.0444 37549TIP3 H222711 7.825 1.562 2.244 0.3037 -0.6631 0.2412 37550TIP3 OH222712 3.118 7.385 0.237 0.2551 -0.3390 -0.1765 37550TIP3 H122713 3.207 7.408 0.212 1.2092 -2.3156 1.1945 37550TIP3 H222714 3.081 7.344 0.159 0.4482 0.6611 -0.8121 37551TIP3 OH222715 0.939 8.960 19.687 -0.3478 0.0257 -0.0268 37551TIP3 H122716 1.013 9.005 19.728 -1.5941 1.2805 0.9286 37551TIP3 H222717 0.932 9.000 19.601 -0.6480 0.7583 0.3329 37552TIP3 OH222718 5.876 1.984 21.459 0.4368 0.5639 0.3574 37552TIP3 H122719 5.943 2.002 21.525 0.4384 -2.6711 1.4536 37552TIP3 H222720 5.846 1.896 21.481 -2.8556 1.1548 -1.2519 37553TIP3 OH222721 7.482 2.543 1.027 -0.7562 0.0718 -0.3787 37553TIP3 H122722 7.492 2.462 1.076 -0.7733 0.4660 0.2936 37553TIP3 H222723 7.516 2.523 0.940 -0.2222 -0.4837 -0.0488 37554TIP3 OH222724 0.626 3.003 19.898 -0.4584 -0.1868 0.2155 37554TIP3 H122725 0.591 3.055 19.971 -0.9887 -2.3071 1.5483 37554TIP3 H222726 0.692 2.947 19.938 -2.1013 -2.7855 -0.4700 37555TIP3 OH222727 4.991 0.328 18.896 -0.3383 -0.3914 0.0856 37555TIP3 H122728 5.037 0.303 18.816 1.4606 -0.0735 0.9678 37555TIP3 H222729 4.903 0.353 18.867 0.7666 1.3267 -2.0351 37556TIP3 OH222730 5.088 9.014 19.942 -0.1566 0.8651 -0.3561 37556TIP3 H122731 5.044 8.958 20.006 1.1006 -0.9315 -0.9638 37556TIP3 H222732 5.083 9.102 19.979 0.8984 -0.1462 2.4479 37557TIP3 OH222733 3.699 9.731 19.752 0.1464 -0.2267 0.3144 37557TIP3 H122734 3.683 9.822 19.775 0.4533 0.2795 -1.3395 37557TIP3 H222735 3.613 9.691 19.748 -0.0451 0.1818 0.3398 37558TIP3 OH222736 10.046 6.578 19.295 -0.5677 0.1700 0.0920 37558TIP3 H122737 10.102 6.655 19.285 -0.1538 -0.1453 -0.0451 37558TIP3 H222738 10.097 6.506 19.258 -1.6137 0.0993 -1.2961 37559TIP3 OH222739 10.140 6.831 2.181 -0.1298 1.1779 -0.2793 37559TIP3 H122740 10.213 6.793 2.230 1.0478 0.7451 -2.2739 37559TIP3 H222741 10.065 6.776 2.202 0.7907 -0.1820 -0.4683 37560TIP3 OH222742 6.819 5.167 20.757 0.3630 0.0951 -0.0639 37560TIP3 H122743 6.789 5.250 20.794 0.2681 -0.2391 0.6239 37560TIP3 H222744 6.888 5.192 20.695 -0.2995 0.7509 -0.5587 37561TIP3 OH222745 7.223 4.928 20.724 0.7513 -0.0092 0.2298 37561TIP3 H122746 7.164 4.881 20.664 1.5486 -2.1508 1.0542 37561TIP3 H222747 7.166 4.955 20.796 -0.3966 3.2969 -1.6843 37562TIP3 OH222748 3.682 4.964 0.351 -0.1059 -0.0336 0.0251 37562TIP3 H122749 3.595 4.997 0.372 -0.4939 -2.4579 2.9321 37562TIP3 H222750 3.665 4.882 0.305 0.7439 0.7735 -1.8226 37563TIP3 OH222751 8.527 1.334 0.600 0.0138 0.2424 -0.2452 37563TIP3 H122752 8.436 1.325 0.626 0.2651 0.1355 0.6260 37563TIP3 H222753 8.527 1.316 0.506 -0.6008 -1.5636 0.0649 37564TIP3 OH222754 3.123 10.117 0.376 0.1655 0.7208 -0.0032 37564TIP3 H122755 3.179 10.185 0.413 -0.0106 2.6485 -2.9710 37564TIP3 H222756 3.180 10.040 0.367 2.0621 2.2402 -1.7853 37565TIP3 OH222757 4.381 5.235 3.789 0.4313 -0.6057 -0.2880 37565TIP3 H122758 4.296 5.267 3.817 0.3757 -1.4498 0.5567 37565TIP3 H222759 4.379 5.141 3.808 1.2351 -0.7974 -1.0524 37566TIP3 OH222760 9.898 1.802 2.941 0.1099 -0.3805 0.2468 37566TIP3 H122761 9.932 1.831 3.026 1.6983 -1.8194 0.1372 37566TIP3 H222762 9.959 1.735 2.912 -1.8516 -1.7921 -0.8394 37567TIP3 OH222763 9.482 2.919 1.279 -0.5989 0.2345 0.5810 37567TIP3 H122764 9.440 2.990 1.328 1.6313 0.9838 1.5302 37567TIP3 H222765 9.503 2.853 1.345 -0.5950 -0.2786 0.0747 37568TIP3 OH222766 7.577 0.330 1.913 0.1139 0.0544 0.3347 37568TIP3 H122767 7.655 0.281 1.938 1.6171 1.8704 -0.5159 37568TIP3 H222768 7.564 0.308 1.821 1.0218 1.4443 -0.1580 37569TIP3 OH222769 6.851 0.459 1.799 0.9431 0.2425 -0.2071 37569TIP3 H122770 6.877 0.542 1.760 1.2344 0.3311 0.1762 37569TIP3 H222771 6.767 0.438 1.756 0.9455 0.6498 -0.4171 37570TIP3 OH222772 10.568 3.556 0.602 0.5433 0.5971 -0.0702 37570TIP3 H122773 10.603 3.644 0.617 1.4168 0.2200 0.1325 37570TIP3 H222774 10.632 3.497 0.642 -1.6911 -0.0383 2.9074 37571TIP3 OH222775 0.995 2.525 20.108 -0.7503 0.4928 0.2539 37571TIP3 H122776 1.060 2.536 20.178 -0.8621 0.5855 0.3424 37571TIP3 H222777 1.023 2.587 20.041 0.8620 -1.3805 -0.9035 37572TIP3 OH222778 7.093 5.244 1.960 0.0153 -0.6774 -0.0188 37572TIP3 H122779 7.162 5.216 2.020 0.2844 1.1340 0.5820 37572TIP3 H222780 7.131 5.232 1.873 0.4377 -1.3009 0.2466 37573TIP3 OH222781 3.689 6.790 3.843 -0.2073 0.0912 -0.5775 37573TIP3 H122782 3.783 6.784 3.856 -0.3401 -2.9417 -0.2013 37573TIP3 H222783 3.676 6.764 3.751 -0.6687 0.7503 -0.7060 37574TIP3 OH222784 11.318 4.763 2.152 -0.1035 0.1834 -0.1260 37574TIP3 H122785 11.279 4.849 2.166 1.3371 1.2408 -2.1342 37574TIP3 H222786 11.370 4.772 2.072 0.5050 -2.4255 -0.1347 37575TIP3 OH222787 11.008 6.488 20.869 0.0116 0.2746 0.0621 37575TIP3 H122788 11.061 6.494 20.790 0.7929 -2.2246 0.3090 37575TIP3 H222789 11.067 6.511 20.940 -0.1922 0.7509 0.0836 37576TIP3 OH222790 3.246 0.891 2.868 1.0019 -0.2160 -0.0168 37576TIP3 H122791 3.227 0.798 2.879 -0.6657 0.0952 0.0145 37576TIP3 H222792 3.306 0.912 2.940 -1.3325 -0.5492 2.1840 37577TIP3 OH222793 2.509 1.948 19.765 -0.0192 0.6277 -0.1934 37577TIP3 H122794 2.493 1.938 19.672 0.1988 2.0556 -0.4031 37577TIP3 H222795 2.559 1.870 19.789 -0.5506 -0.0213 -1.1411 37578TIP3 OH222796 0.352 4.353 20.151 0.1895 -0.3243 0.4095 37578TIP3 H122797 0.379 4.429 20.100 0.7809 -1.7731 -1.5382 37578TIP3 H222798 0.263 4.373 20.179 0.7039 1.4990 0.8378 37579TIP3 OH222799 9.881 9.264 21.719 0.1697 0.9111 -0.1889 37579TIP3 H122800 9.796 9.219 21.716 0.9683 -0.6733 -2.1911 37579TIP3 H222801 9.894 9.295 21.629 1.9357 0.6277 -0.0598 37580TIP3 OH222802 10.695 1.677 21.634 -0.4004 -0.7504 -0.1338 37580TIP3 H122803 10.666 1.752 21.685 1.7318 0.5447 -0.6728 37580TIP3 H222804 10.707 1.607 21.698 -1.2857 -0.2854 0.5509 37581TIP3 OH222805 1.357 11.004 22.276 -0.6151 0.1591 -0.0293 37581TIP3 H122806 1.272 11.043 22.259 -1.2716 -0.6302 1.2915 37581TIP3 H222807 1.367 10.935 22.210 -1.5464 -0.5426 0.5481 37582TIP3 OH222808 2.645 0.666 20.910 -0.0048 -0.6563 0.2694 37582TIP3 H122809 2.616 0.729 20.844 -0.1646 -0.4050 0.5785 37582TIP3 H222810 2.566 0.648 20.962 0.5759 0.7293 1.6997 37583TIP3 OH222811 5.879 0.925 2.812 -0.1415 -0.3997 -0.3254 37583TIP3 H122812 5.969 0.953 2.792 -0.8255 1.9913 -0.3831 37583TIP3 H222813 5.871 0.937 2.907 -1.1373 2.0287 -0.6434 37584TIP3 OH222814 7.534 7.189 3.399 0.8085 0.1892 0.0234 37584TIP3 H122815 7.441 7.191 3.419 0.5379 -0.4768 -1.0701 37584TIP3 H222816 7.540 7.219 3.308 1.4841 -1.1484 -0.4133 37585TIP3 OH222817 0.637 9.043 20.172 0.4523 -0.3546 -0.0559 37585TIP3 H122818 0.621 8.949 20.185 -2.7407 0.1445 0.3464 37585TIP3 H222819 0.619 9.083 20.257 -0.5726 0.8430 -0.8021 37586TIP3 OH222820 11.402 6.164 0.324 0.4683 1.4444 -0.1642 37586TIP3 H122821 11.342 6.090 0.332 -1.2882 2.8664 0.3085 37586TIP3 H222822 11.401 6.185 0.230 -0.8232 2.2680 0.0147 37587TIP3 OH222823 0.087 2.758 0.511 -0.3080 -0.1199 -0.0793 37587TIP3 H122824 0.003 2.800 0.528 -0.5749 -0.7377 0.1844 37587TIP3 H222825 0.071 2.665 0.528 -0.2655 -0.6433 -2.5264 37588TIP3 OH222826 1.851 0.577 21.501 0.4924 -0.0486 -0.2459 37588TIP3 H122827 1.933 0.601 21.544 0.5656 0.4353 -0.6476 37588TIP3 H222828 1.783 0.622 21.552 0.4638 -0.5095 0.1328 37589TIP3 OH222829 1.320 0.114 21.829 -0.0283 0.5588 -0.3201 37589TIP3 H122830 1.281 0.071 21.905 -1.2840 0.8478 -0.7849 37589TIP3 H222831 1.401 0.065 21.814 -0.7768 -0.8206 -0.0378 37590TIP3 OH222832 6.231 8.408 0.662 -0.2249 -0.1110 -0.2646 37590TIP3 H122833 6.197 8.326 0.628 -2.9646 -0.0962 2.0785 37590TIP3 H222834 6.207 8.474 0.597 1.1749 -0.9861 -1.7113 37591TIP3 OH222835 9.606 10.109 3.490 -0.0072 0.7849 0.6579 37591TIP3 H122836 9.697 10.127 3.513 0.6077 -1.8465 0.6337 37591TIP3 H222837 9.587 10.024 3.531 -1.4675 -0.1918 -1.8101 37592TIP3 OH222838 0.144 2.497 20.043 -0.2482 -0.5434 -0.3783 37592TIP3 H122839 0.058 2.480 20.080 -0.7168 2.6306 0.3343 37592TIP3 H222840 0.131 2.493 19.948 -1.9427 2.4162 -0.3894 37593TIP3 OH222841 9.070 5.089 0.680 0.2517 0.7341 -0.0793 37593TIP3 H122842 9.050 5.179 0.655 0.3708 1.6359 2.7631 37593TIP3 H222843 9.165 5.088 0.692 0.1520 0.4712 0.7310 37594TIP3 OH222844 3.711 5.166 21.127 -0.3558 -0.3072 -0.4023 37594TIP3 H122845 3.782 5.213 21.083 -0.8937 0.1918 -0.7557 37594TIP3 H222846 3.657 5.235 21.166 -1.2253 -0.6195 -1.0347 37595TIP3 OH222847 4.058 5.348 2.174 -0.1920 0.3228 -0.2479 37595TIP3 H122848 4.012 5.372 2.094 1.3919 0.0743 -1.2783 37595TIP3 H222849 4.064 5.430 2.223 0.3726 0.8732 -1.2105 37596TIP3 OH222850 6.131 0.032 20.739 0.2764 -0.0415 -0.1545 37596TIP3 H122851 6.083 0.100 20.787 1.8379 1.4616 -0.6269 37596TIP3 H222852 6.087 -0.050 20.763 -0.1724 0.8475 2.3186 37597TIP3 OH222853 2.341 1.554 22.310 0.1469 -0.3743 0.2239 37597TIP3 H122854 2.340 1.516 22.398 0.2108 1.5259 1.1030 37597TIP3 H222855 2.369 1.644 22.323 -0.2210 0.0745 -1.7175 37598TIP3 OH222856 7.595 2.241 0.273 0.2268 -0.5236 -0.4787 37598TIP3 H122857 7.651 2.179 0.319 0.3545 -0.5974 -0.7326 37598TIP3 H222858 7.628 2.327 0.299 -0.5325 -0.5361 0.6024 37599TIP3 OH222859 1.463 7.166 22.283 -0.3637 0.4137 -0.0560 37599TIP3 H122860 1.385 7.193 22.236 -0.0715 -1.0256 -1.4459 37599TIP3 H222861 1.478 7.075 22.256 -0.7461 -0.9233 3.5954 37600TIP3 OH222862 0.757 10.269 21.839 0.1483 0.6739 -0.1284 37600TIP3 H122863 0.780 10.296 21.750 1.0178 -1.1291 -0.5172 37600TIP3 H222864 0.783 10.342 21.895 1.6008 1.0005 -1.1648 37601TIP3 OH222865 4.572 5.478 20.095 -0.1447 0.2708 0.0739 37601TIP3 H122866 4.658 5.462 20.134 -0.2479 -0.2054 0.1076 37601TIP3 H222867 4.585 5.554 20.038 0.3068 0.1780 0.0544 37602TIP3 OH222868 0.787 8.729 19.136 -0.5376 -0.0791 0.0926 37602TIP3 H122869 0.831 8.708 19.053 -0.2233 0.0961 0.2112 37602TIP3 H222870 0.726 8.799 19.113 -0.6317 -0.2045 -0.0397 37603TIP3 OH222871 10.759 1.915 0.791 -0.0811 -0.1649 0.2493 37603TIP3 H122872 10.739 1.861 0.867 0.1525 -0.3841 0.1554 37603TIP3 H222873 10.823 1.979 0.823 0.3648 -0.5440 0.1281 37604TIP3 OH222874 10.212 7.248 21.928 -0.0565 -0.0889 0.4626 37604TIP3 H122875 10.231 7.242 22.022 -0.1878 1.2538 0.5872 37604TIP3 H222876 10.292 7.284 21.890 0.6734 -2.2675 -0.2402 37605TIP3 OH222877 8.111 4.151 20.573 -0.1634 -0.7923 -0.4277 37605TIP3 H122878 8.128 4.245 20.563 0.0816 -0.6605 1.0161 37605TIP3 H222879 8.023 4.147 20.610 0.6666 -0.9975 1.6301 37606TIP3 OH222880 1.148 6.622 18.646 -0.0179 -0.2208 -0.3316 37606TIP3 H122881 1.130 6.568 18.570 -2.6197 -3.2751 2.2063 37606TIP3 H222882 1.220 6.577 18.691 0.7345 0.9276 -0.3296 37607TIP3 OH222883 8.078 1.931 21.048 0.7161 -0.1946 0.4813 37607TIP3 H122884 7.987 1.957 21.061 -0.7939 -2.5997 -3.3334 37607TIP3 H222885 8.088 1.851 21.100 0.1002 -0.7676 -0.2607 37608TIP3 OH222886 6.602 6.045 19.402 0.1186 0.0222 -0.1476 37608TIP3 H122887 6.659 6.022 19.475 -0.6724 -0.8404 0.2168 37608TIP3 H222888 6.536 5.976 19.400 -1.0239 1.0818 -0.4439 37609TIP3 OH222889 0.775 9.252 22.081 0.1352 -0.0844 0.1033 37609TIP3 H122890 0.794 9.239 22.174 1.7057 0.5760 -0.0939 37609TIP3 H222891 0.749 9.344 22.074 1.3053 0.2311 -0.2790 37610TIP3 OH222892 8.392 3.032 20.270 -0.1419 0.3314 -0.0785 37610TIP3 H122893 8.415 2.940 20.258 -0.5066 0.1661 0.4684 37610TIP3 H222894 8.340 3.034 20.350 1.9889 1.3456 1.4012 37611TIP3 OH222895 0.541 3.350 1.036 -0.0749 -0.1347 0.5162 37611TIP3 H122896 0.626 3.317 1.065 0.3202 0.2480 -0.1650 37611TIP3 H222897 0.562 3.425 0.981 -0.7385 -1.1197 -1.1824 37612TIP3 OH222898 2.228 5.643 21.991 -0.2995 -0.1430 0.3676 37612TIP3 H122899 2.264 5.709 21.932 2.0893 -3.1718 -1.8887 37612TIP3 H222900 2.290 5.639 22.064 -0.9718 0.6898 1.0063 37613TIP3 OH222901 11.134 9.575 0.427 -0.4076 -0.1315 -0.2581 37613TIP3 H122902 11.057 9.554 0.375 0.0902 2.3268 -2.2027 37613TIP3 H222903 11.167 9.491 0.457 -1.3342 -1.6218 -3.1144 37614TIP3 OH222904 7.973 3.670 19.296 0.1831 -0.2932 -0.5302 37614TIP3 H122905 8.050 3.616 19.314 -0.2659 -1.1542 -1.1286 37614TIP3 H222906 7.919 3.661 19.375 -0.6696 -2.1152 -1.2808 37615TIP3 OH222907 3.925 7.820 21.053 0.1588 0.0810 -0.4544 37615TIP3 H122908 3.929 7.842 20.960 -0.8418 0.1751 -0.4916 37615TIP3 H222909 3.842 7.858 21.083 0.4180 -0.0371 0.4544 37616TIP3 OH222910 0.897 11.140 1.091 -1.0639 0.2217 0.1074 37616TIP3 H122911 0.984 11.112 1.061 -0.0614 1.1601 1.9665 37616TIP3 H222912 0.862 11.191 1.019 -0.2485 -0.5229 -0.8423 37617TIP3 OH222913 5.363 10.958 0.977 0.5730 0.3825 -0.5179 37617TIP3 H122914 5.357 10.912 1.061 -1.1214 0.1076 -0.7509 37617TIP3 H222915 5.373 11.050 1.000 1.6321 0.1769 -0.0485 37618TIP3 OH222916 9.104 1.458 22.272 0.9506 0.4087 -0.0956 37618TIP3 H122917 9.080 1.448 22.179 1.4297 0.4395 -0.2233 37618TIP3 H222918 9.170 1.391 22.287 0.1026 -0.3237 0.5131 37619TIP3 OH222919 3.825 8.480 3.665 0.3979 0.2671 0.0915 37619TIP3 H122920 3.860 8.410 3.609 0.9376 -0.6086 1.4593 37619TIP3 H222921 3.777 8.433 3.734 -0.7444 1.3377 0.0431 37620TIP3 OH222922 8.055 4.425 21.546 -0.1680 0.4670 -0.6280 37620TIP3 H122923 8.090 4.349 21.500 0.8502 0.5534 -0.0224 37620TIP3 H222924 8.014 4.478 21.477 -0.9223 -0.6337 -1.0411 37621TIP3 OH222925 6.306 5.961 22.442 -0.0719 0.0988 0.4537 37621TIP3 H122926 6.281 6.052 22.423 -0.2758 -0.0053 0.2322 37621TIP3 H222927 6.293 5.952 22.537 0.8929 0.6012 0.6544 37622TIP3 OH222928 8.519 2.653 0.906 -0.3737 0.4274 0.0260 37622TIP3 H122929 8.508 2.736 0.860 -1.5953 0.4127 0.2733 37622TIP3 H222930 8.594 2.612 0.862 0.0874 1.5272 -0.2701 37623TIP3 OH222931 4.262 0.982 20.160 0.3619 -0.7608 -0.2304 37623TIP3 H122932 4.268 1.077 20.144 0.9091 -0.8705 -0.7305 37623TIP3 H222933 4.350 0.958 20.190 -0.2609 -0.8100 1.6720 37624TIP3 OH222934 3.300 6.147 21.389 0.2905 -0.2220 0.7863 37624TIP3 H122935 3.257 6.218 21.436 -1.2041 0.6071 -1.6359 37624TIP3 H222936 3.229 6.106 21.339 2.0100 0.4183 -2.4557 37625TIP3 OH222937 4.753 3.392 1.964 -0.2092 0.0446 -0.0141 37625TIP3 H122938 4.783 3.302 1.978 0.1947 0.1985 0.1257 37625TIP3 H222939 4.786 3.439 2.040 -0.9304 0.1919 0.2176 37626TIP3 OH222940 9.583 6.124 22.300 -0.1571 -1.2682 -0.4294 37626TIP3 H122941 9.548 6.186 22.364 -0.1921 -1.8460 0.1248 37626TIP3 H222942 9.536 6.144 22.219 0.2985 -0.1425 -0.4312 37627TIP3 OH222943 2.406 0.472 20.508 0.2480 -0.6009 -0.1299 37627TIP3 H122944 2.442 0.415 20.576 0.4516 0.3302 0.5517 37627TIP3 H222945 2.480 0.525 20.479 0.3184 -1.4115 -1.5441 37628TIP3 OH222946 8.385 8.988 21.394 0.3606 -0.5608 -0.1858 37628TIP3 H122947 8.309 8.940 21.361 0.2095 -0.4826 0.0425 37628TIP3 H222948 8.406 9.051 21.324 -0.8226 0.5613 0.4355 37629TIP3 OH222949 8.708 9.434 19.652 -0.2991 -0.3782 -0.1854 37629TIP3 H122950 8.672 9.428 19.740 -0.3189 0.4184 -0.1392 37629TIP3 H222951 8.689 9.523 19.623 -0.0506 -0.5442 -0.8909 37630TIP3 OH222952 10.287 9.545 21.457 0.7503 0.2575 -0.0509 37630TIP3 H122953 10.246 9.512 21.537 -1.3085 0.6838 -0.8783 37630TIP3 H222954 10.315 9.466 21.410 0.4903 -0.0577 0.3202 37631TIP3 OH222955 5.149 8.656 0.399 -0.0270 -0.1269 0.2725 37631TIP3 H122956 5.222 8.716 0.413 0.0357 0.3570 -1.8031 37631TIP3 H222957 5.079 8.691 0.453 0.2557 1.3939 -0.2924 37632TIP3 OH222958 7.560 10.322 22.048 -0.1467 -1.0464 0.0944 37632TIP3 H122959 7.562 10.317 22.143 -0.4175 2.8886 0.4832 37632TIP3 H222960 7.651 10.335 22.022 -0.3801 2.0515 0.3825 37633TIP3 OH222961 8.671 2.069 1.753 -0.7179 -0.2495 0.0323 37633TIP3 H122962 8.670 2.100 1.843 -0.9888 0.1156 -0.0974 37633TIP3 H222963 8.664 2.148 1.699 3.1403 -0.0344 -0.4399 37634TIP3 OH222964 5.784 10.260 1.119 0.4508 -0.2981 0.2518 37634TIP3 H122965 5.851 10.328 1.111 -1.3339 1.7339 1.6186 37634TIP3 H222966 5.709 10.294 1.071 0.6273 -3.0823 -2.3476 37635TIP3 OH222967 1.173 3.588 18.313 -0.4670 0.1922 -0.3057 37635TIP3 H122968 1.117 3.666 18.313 -0.2147 0.3749 -0.2463 37635TIP3 H222969 1.120 3.519 18.353 -0.3757 0.5586 0.4597 37636TIP3 OH222970 9.401 5.705 1.601 0.0677 -0.7867 0.6013 37636TIP3 H122971 9.383 5.669 1.688 -1.6459 -0.9327 0.2185 37636TIP3 H222972 9.320 5.691 1.552 0.1013 1.5665 -0.2592 37637TIP3 OH222973 6.462 8.525 1.349 -0.0062 -0.5511 -0.0720 37637TIP3 H122974 6.444 8.432 1.334 1.5532 -1.1216 1.3241 37637TIP3 H222975 6.382 8.558 1.390 -0.7905 -1.1172 -1.0917 37638TIP3 OH222976 8.882 5.099 3.407 0.0354 -0.2573 -0.6860 37638TIP3 H122977 8.877 5.066 3.317 -1.8072 1.2594 -1.2169 37638TIP3 H222978 8.821 5.172 3.409 0.5766 0.2192 1.6352 37639TIP3 OH222979 2.439 5.858 1.893 0.3060 -0.2663 0.4939 37639TIP3 H122980 2.425 5.833 1.984 0.1048 -0.8233 0.3134 37639TIP3 H222981 2.355 5.842 1.851 0.9679 -2.0687 -0.2469 37640TIP3 OH222982 6.546 10.429 19.627 -0.1763 -0.3292 -0.2661 37640TIP3 H122983 6.635 10.443 19.657 -0.3721 0.5322 -0.0526 37640TIP3 H222984 6.544 10.338 19.598 0.5756 -0.5714 0.3975 37641TIP3 OH222985 9.724 7.806 18.593 0.1508 -0.5630 0.2841 37641TIP3 H122986 9.642 7.775 18.555 0.2923 -0.6325 0.0310 37641TIP3 H222987 9.703 7.892 18.629 -0.2688 -0.9815 1.0742 37642TIP3 OH222988 4.100 5.833 21.414 -0.2986 -0.3319 -0.0748 37642TIP3 H122989 4.095 5.773 21.488 -0.7009 -0.4093 -0.1642 37642TIP3 H222990 4.076 5.780 21.338 -2.1259 0.2784 0.0287 37643TIP3 OH222991 0.634 9.459 18.733 0.8202 -0.0624 -0.4944 37643TIP3 H122992 0.715 9.448 18.685 1.7445 1.4309 0.6458 37643TIP3 H222993 0.583 9.523 18.683 1.5038 1.0036 0.1492 37644TIP3 OH222994 1.280 5.105 19.574 0.4370 0.1849 0.3196 37644TIP3 H122995 1.185 5.105 19.587 0.1242 -0.5027 -1.5895 37644TIP3 H222996 1.303 5.197 19.563 -0.2832 0.2645 -0.7112 37645TIP3 OH222997 9.339 10.457 0.553 0.3510 0.2329 -0.0901 37645TIP3 H122998 9.309 10.391 0.616 1.3694 1.6172 1.9481 37645TIP3 H222999 9.432 10.466 0.570 0.7175 0.4808 -2.0183 37646TIP3 OH223000 9.164 9.439 1.759 -0.1966 0.2003 -0.3065 37646TIP3 H123001 9.137 9.349 1.742 0.6745 -0.2181 0.4379 37646TIP3 H223002 9.204 9.468 1.677 -3.0931 0.9584 -1.5615 37647TIP3 OH223003 9.995 5.424 20.412 0.1900 -0.5192 0.3425 37647TIP3 H123004 9.924 5.423 20.348 0.1269 -0.2985 0.4099 37647TIP3 H223005 10.074 5.432 20.359 0.1754 -0.8985 0.2604 37648TIP3 OH223006 6.386 2.390 1.119 -0.1325 0.1237 0.1161 37648TIP3 H123007 6.378 2.294 1.115 0.1743 0.0854 0.3658 37648TIP3 H223008 6.301 2.420 1.150 -0.0931 -0.1001 0.4458 37649TIP3 OH223009 2.820 0.302 2.258 0.5525 -0.6666 0.7878 37649TIP3 H123010 2.856 0.389 2.274 2.5991 -1.3370 0.1056 37649TIP3 H223011 2.725 0.313 2.269 0.9205 1.1381 2.8915 37650TIP3 OH223012 11.069 9.724 18.844 -0.0972 -0.1854 -0.1215 37650TIP3 H123013 11.134 9.751 18.780 0.6396 -0.8792 0.3083 37650TIP3 H223014 11.056 9.630 18.828 1.1373 -0.7105 1.5804 37651TIP3 OH223015 2.117 3.826 22.458 -0.6853 0.3530 0.0692 37651TIP3 H123016 2.038 3.793 22.415 -1.2057 1.0990 0.4468 37651TIP3 H223017 2.108 3.800 22.550 0.2941 -0.9891 -0.1687 37652TIP3 OH223018 8.791 8.888 20.791 -0.1336 0.1139 -0.6102 37652TIP3 H123019 8.792 8.983 20.782 1.7050 0.1955 -0.0511 37652TIP3 H223020 8.878 8.867 20.825 -0.0259 -1.8785 -1.9767 37653TIP3 OH223021 6.722 5.418 20.811 -1.0501 0.5926 -0.1979 37653TIP3 H123022 6.806 5.461 20.825 0.5032 -2.8189 2.1809 37653TIP3 H223023 6.676 5.427 20.894 -2.0068 0.3125 -0.6841 37654TIP3 OH223024 9.228 6.682 19.821 -0.2474 0.4510 0.1321 37654TIP3 H123025 9.221 6.587 19.815 -1.2101 0.5652 -0.9322 37654TIP3 H223026 9.193 6.704 19.907 0.5086 -0.1878 0.6151 37655TIP3 OH223027 5.896 0.970 3.082 0.1126 0.2224 0.1109 37655TIP3 H123028 5.972 1.027 3.097 -0.1410 0.4952 0.3869 37655TIP3 H223029 5.913 0.893 3.136 -0.3625 0.8003 1.1024 37656TIP3 OH223030 7.752 9.359 19.466 -0.0010 0.3760 0.0938 37656TIP3 H123031 7.683 9.296 19.489 0.5664 -0.6232 -0.8673 37656TIP3 H223032 7.817 9.350 19.535 0.5060 -0.7787 -0.5139 37657TIP3 OH223033 3.179 7.932 4.106 -0.3458 -0.4158 0.2558 37657TIP3 H123034 3.092 7.935 4.146 0.1400 -0.8121 1.3748 37657TIP3 H223035 3.192 8.021 4.071 -0.3989 0.2623 1.8581 37658TIP3 OH223036 10.839 0.373 21.152 0.4831 0.1354 0.4262 37658TIP3 H123037 10.796 0.458 21.141 -2.2755 -1.1994 0.2553 37658TIP3 H223038 10.769 0.309 21.144 2.1150 -2.1070 2.6284 37659TIP3 OH223039 2.034 0.668 1.886 -0.3263 -0.2143 0.8587 37659TIP3 H123040 2.000 0.717 1.811 -1.7898 0.2890 1.8082 37659TIP3 H223041 2.115 0.714 1.909 1.2227 -1.5260 -1.5355 37660TIP3 OH223042 3.994 2.310 20.262 0.6524 0.5185 0.2718 37660TIP3 H123043 3.933 2.298 20.189 0.0709 0.1230 0.8055 37660TIP3 H223044 3.949 2.269 20.337 1.3343 0.7169 0.7954 37661TIP3 OH223045 3.118 4.150 19.467 0.1891 0.5776 0.0436 37661TIP3 H123046 3.035 4.197 19.478 -0.4889 -0.6760 0.5200 37661TIP3 H223047 3.100 4.086 19.397 0.4805 -0.2540 0.7059 37662TIP3 OH223048 9.878 8.825 21.045 -0.2676 -0.2402 -0.3743 37662TIP3 H123049 9.802 8.788 21.089 -0.2299 -1.0251 -0.9378 37662TIP3 H223050 9.939 8.847 21.115 -0.0426 -1.8375 -0.0471 37663TIP3 OH223051 0.364 9.677 19.948 0.1166 -0.4237 -0.1683 37663TIP3 H123052 0.358 9.760 19.902 -1.5194 -0.8997 -0.8946 37663TIP3 H223053 0.325 9.694 20.034 1.7551 0.0730 0.5104 37664TIP3 OH223054 11.217 4.491 21.218 -0.1721 0.1577 0.4531 37664TIP3 H123055 11.194 4.447 21.299 -1.7036 -1.8390 -0.9500 37664TIP3 H223056 11.162 4.569 21.216 0.1918 0.4540 1.5002 37665TIP3 OH223057 3.428 7.800 0.923 -0.2778 -0.3952 0.4814 37665TIP3 H123058 3.360 7.794 0.856 -0.1424 -0.8070 0.3842 37665TIP3 H223059 3.496 7.739 0.896 0.8463 1.1162 -0.2191 37666TIP3 OH223060 5.725 3.139 0.051 0.3299 -0.0467 0.1204 37666TIP3 H123061 5.775 3.146 -0.030 1.7900 1.3344 1.0712 37666TIP3 H223062 5.787 3.103 0.115 -0.0779 1.0013 1.1496 37667TIP3 OH223063 4.142 4.804 0.844 0.1193 -0.6289 -0.0326 37667TIP3 H123064 4.215 4.751 0.814 -1.3272 -1.7142 -1.8530 37667TIP3 H223065 4.100 4.836 0.764 0.2778 2.4522 0.9571 37668TIP3 OH223066 6.055 3.865 20.785 -0.4143 0.4066 0.2414 37668TIP3 H123067 5.996 3.833 20.716 -0.7053 1.0201 0.1962 37668TIP3 H223068 6.135 3.889 20.738 0.0636 -0.8729 0.3671 37669TIP3 OH223069 4.900 7.964 1.950 0.1079 -0.0652 0.0398 37669TIP3 H123070 4.850 7.882 1.943 0.4605 -0.2008 -1.1163 37669TIP3 H223071 4.871 8.003 2.033 -0.9812 -0.7563 0.0039 37670TIP3 OH223072 7.342 5.854 18.231 0.0522 0.6734 -0.1908 37670TIP3 H123073 7.331 5.919 18.300 -1.3200 0.3782 -0.1022 37670TIP3 H223074 7.379 5.778 18.275 -1.5589 0.2072 0.4024 37671TIP3 OH223075 11.000 10.811 20.854 -0.0904 -0.1511 -0.3125 37671TIP3 H123076 11.067 10.848 20.797 -1.3502 1.5000 -0.7994 37671TIP3 H223077 10.946 10.756 20.797 -1.4055 1.5730 -0.8060 37672TIP3 OH223078 10.141 6.038 20.041 0.2908 0.5637 -0.3715 37672TIP3 H123079 10.153 6.128 20.009 0.7209 0.1227 -1.4848 37672TIP3 H223080 10.166 6.043 20.133 0.4973 1.5524 -0.4660 37673TIP3 OH223081 1.683 8.275 19.373 0.0697 0.3791 0.2221 37673TIP3 H123082 1.593 8.245 19.384 0.5414 -2.6258 -2.6527 37673TIP3 H223083 1.674 8.362 19.334 -1.7663 -1.0699 -2.9115 37674TIP3 OH223084 5.538 8.861 1.061 -0.1804 0.4804 0.4901 37674TIP3 H123085 5.628 8.865 1.094 -0.4583 -0.0679 1.3328 37674TIP3 H223086 5.547 8.866 0.965 0.7948 -0.4096 0.5240 37675TIP3 OH223087 0.427 1.277 20.244 -1.2245 0.4533 -0.2140 37675TIP3 H123088 0.469 1.292 20.160 -0.2229 1.4401 0.4286 37675TIP3 H223089 0.441 1.184 20.262 0.0702 0.6001 -0.3631 37676TIP3 OH223090 1.713 7.999 21.233 0.6668 -0.3600 -0.0614 37676TIP3 H123091 1.711 8.052 21.153 -0.6946 -0.6688 -0.2685 37676TIP3 H223092 1.676 8.055 21.300 2.0719 -0.0052 0.4429 37677TIP3 OH223093 6.854 6.368 0.085 0.1052 0.2032 0.4033 37677TIP3 H123094 6.846 6.404 -0.004 0.2919 1.1557 0.7618 37677TIP3 H223095 6.933 6.410 0.120 0.8863 -1.2950 0.5065 37678TIP3 OH223096 8.283 8.661 20.335 -0.3149 0.4842 -0.7629 37678TIP3 H123097 8.309 8.624 20.250 0.2575 2.0823 -1.3163 37678TIP3 H223098 8.238 8.589 20.379 1.5022 -1.1699 -1.4214 37679TIP3 OH223099 6.388 3.856 21.743 0.5914 0.0306 0.0643 37679TIP3 H123100 6.446 3.796 21.697 0.2064 0.9761 -1.7568 37679TIP3 H223101 6.300 3.825 21.722 0.4021 -0.2087 1.1560 37680TIP3 OH223102 6.897 0.149 22.226 0.5648 -0.1459 -0.4103 37680TIP3 H123103 6.883 0.066 22.272 0.2317 0.3325 0.3697 37680TIP3 H223104 6.884 0.128 22.134 3.0439 -1.5296 -0.5407 37681TIP3 OH223105 10.263 3.832 21.443 -0.0028 0.3636 -0.4087 37681TIP3 H123106 10.325 3.894 21.403 -0.9249 0.1633 -2.2931 37681TIP3 H223107 10.177 3.866 21.418 -0.5362 -1.5674 -1.3937 37682TIP3 OH223108 9.445 1.915 2.494 0.0065 0.2589 0.4361 37682TIP3 H123109 9.496 1.834 2.485 0.8919 0.9121 -0.6885 37682TIP3 H223110 9.381 1.911 2.424 -0.2043 0.3648 0.6226 37683TIP3 OH223111 0.883 9.395 3.027 -0.8433 0.2212 0.3568 37683TIP3 H123112 0.949 9.432 2.969 1.3553 -1.0168 1.9244 37683TIP3 H223113 0.885 9.301 3.008 0.6147 -0.3530 2.9856 37684TIP3 OH223114 1.345 6.520 20.383 -0.4583 -0.1308 -0.0957 37684TIP3 H123115 1.256 6.498 20.411 -0.3386 -0.5927 -0.0808 37684TIP3 H223116 1.389 6.547 20.464 -0.9596 1.4030 -0.2985 37685TIP3 OH223117 2.085 3.838 3.488 0.3448 0.2940 -0.6520 37685TIP3 H123118 2.073 3.927 3.520 0.5045 -0.0168 0.3036 37685TIP3 H223119 1.998 3.810 3.461 0.2809 0.7101 -0.8802 37686TIP3 OH223120 0.136 3.503 19.691 0.1626 0.0968 0.1230 37686TIP3 H123121 0.110 3.416 19.720 1.5042 0.2397 1.9064 37686TIP3 H223122 0.160 3.492 19.599 -1.1615 -1.0574 -0.1188 37687TIP3 OH223123 8.162 8.998 0.322 0.0127 -0.0989 -0.2476 37687TIP3 H123124 8.075 9.028 0.295 -0.8680 -1.3814 1.0125 37687TIP3 H223125 8.189 9.061 0.390 -0.4900 -0.4054 0.2430 37688TIP3 OH223126 11.312 8.466 21.182 -0.1239 0.0124 -0.0252 37688TIP3 H123127 11.397 8.508 21.178 0.7920 -1.7406 0.1057 37688TIP3 H223128 11.298 8.430 21.095 0.6570 -2.1899 0.6838 37689TIP3 OH223129 6.324 6.087 1.011 0.2241 0.1050 0.0960 37689TIP3 H123130 6.290 6.166 0.969 2.0889 0.7994 -0.2250 37689TIP3 H223131 6.371 6.041 0.941 0.8407 -0.2534 0.7269 37690TIP3 OH223132 4.697 0.162 0.550 0.0828 -0.1382 0.3060 37690TIP3 H123133 4.690 0.253 0.521 0.8874 -0.1907 -0.0814 37690TIP3 H223134 4.667 0.110 0.476 -3.2680 -0.1589 1.5247 37691TIP3 OH223135 5.014 1.903 20.644 -0.4086 0.4655 -0.1374 37691TIP3 H123136 5.001 1.936 20.555 0.8920 -0.4250 -0.6852 37691TIP3 H223137 5.086 1.840 20.636 -0.0615 0.5962 1.6019 37692TIP3 OH223138 0.496 3.330 18.943 -0.0156 0.3314 -0.6152 37692TIP3 H123139 0.588 3.338 18.920 -0.0563 -1.5293 -1.6123 37692TIP3 H223140 0.450 3.340 18.860 -0.8133 1.8773 -0.0464 37693TIP3 OH223141 1.901 9.861 22.414 -0.1919 -0.6492 -0.1952 37693TIP3 H123142 1.818 9.900 22.387 0.2335 -0.1291 -0.7815 37693TIP3 H223143 1.887 9.766 22.403 -0.5334 -0.5356 -0.8238 37694TIP3 OH223144 1.836 2.718 0.369 -0.4041 0.1239 -0.3149 37694TIP3 H123145 1.855 2.773 0.445 1.9766 0.7288 -1.2515 37694TIP3 H223146 1.893 2.753 0.300 -0.5853 -2.0374 -1.6307 37695TIP3 OH223147 8.876 4.294 3.205 0.0026 -0.2565 -0.2929 37695TIP3 H123148 8.848 4.208 3.173 0.1830 -0.0801 -0.9516 37695TIP3 H223149 8.929 4.330 3.133 1.3510 -0.2993 0.6511 37696TIP3 OH223150 2.860 5.605 21.835 -0.7363 -0.1759 -0.3736 37696TIP3 H123151 2.817 5.676 21.788 -1.4712 0.6856 1.5075 37696TIP3 H223152 2.790 5.546 21.859 -0.1487 -1.4991 -1.7647 37697TIP3 OH223153 10.428 3.559 19.145 -0.1551 0.6446 0.2778 37697TIP3 H123154 10.344 3.513 19.141 -1.0593 2.2518 -0.4800 37697TIP3 H223155 10.493 3.493 19.123 -1.0534 -0.9618 2.1275 37698TIP3 OH223156 9.337 10.500 21.213 -0.1013 -0.1122 0.0771 37698TIP3 H123157 9.318 10.565 21.281 0.9296 -0.2504 0.5262 37698TIP3 H223158 9.346 10.418 21.261 0.0671 -0.3153 -0.3034 37699TIP3 OH223159 9.338 8.347 22.194 -0.3077 -0.1337 -0.1222 37699TIP3 H123160 9.413 8.358 22.252 0.1797 -1.1947 -0.5185 37699TIP3 H223161 9.262 8.349 22.252 -0.0699 1.8394 0.1846 37700TIP3 OH223162 5.654 4.513 0.321 -0.1927 0.4021 0.5542 37700TIP3 H123163 5.745 4.530 0.297 -0.3896 -0.0180 -0.5533 37700TIP3 H223164 5.637 4.572 0.395 1.3519 -0.4155 1.6212 37701TIP3 OH223165 11.417 8.523 22.241 -0.0208 0.7966 0.1049 37701TIP3 H123166 11.404 8.430 22.223 -0.6221 0.6434 1.2187 37701TIP3 H223167 11.496 8.546 22.192 1.5959 -0.9051 1.7206 37702TIP3 OH223168 0.755 11.430 19.382 0.1135 0.0645 -0.0256 37702TIP3 H123169 0.717 11.365 19.441 -0.8325 0.0277 -0.6611 37702TIP3 H223170 0.843 11.397 19.363 1.1845 0.9600 2.7589 37703TIP3 OH223171 4.122 5.538 20.275 0.2717 -1.2072 -0.1477 37703TIP3 H123172 4.106 5.460 20.328 -1.7801 0.3861 1.7308 37703TIP3 H223173 4.216 5.554 20.285 0.1721 -1.6646 2.0438 37704TIP3 OH223174 8.908 5.282 2.673 0.6130 0.0302 0.3021 37704TIP3 H123175 8.954 5.358 2.637 -0.8310 1.4478 1.3062 37704TIP3 H223176 8.977 5.217 2.686 1.5657 0.3372 -2.5909 37705TIP3 OH223177 8.230 1.667 1.864 -1.0236 0.8570 -0.2869 37705TIP3 H123178 8.247 1.668 1.770 -0.9303 0.9887 -0.2690 37705TIP3 H223179 8.310 1.632 1.903 -0.7838 1.4753 -0.2043 37706TIP3 OH223180 2.085 2.304 2.612 -0.4423 0.5067 -0.2831 37706TIP3 H123181 2.007 2.349 2.581 -0.2206 0.0098 -1.6497 37706TIP3 H223182 2.118 2.258 2.535 -0.9610 -2.4485 1.1157 37707TIP3 OH223183 2.079 5.306 22.476 -0.0302 0.3037 -0.0709 37707TIP3 H123184 2.072 5.261 22.391 1.3215 -1.6054 0.7437 37707TIP3 H223185 2.023 5.256 22.534 0.8134 0.1838 0.6612 37708TIP3 OH223186 1.191 0.902 18.901 0.3447 -0.2046 0.0108 37708TIP3 H123187 1.190 0.861 18.988 1.0689 1.2405 0.7356 37708TIP3 H223188 1.264 0.861 18.856 -0.5173 -1.5389 -0.2468 37709TIP3 OH223189 2.684 7.002 22.426 -0.1602 -0.6391 -0.3158 37709TIP3 H123190 2.697 7.086 22.383 -1.0111 0.8434 2.1163 37709TIP3 H223191 2.746 6.943 22.383 1.2650 1.5033 -1.3538 37710TIP3 OH223192 4.545 8.028 19.823 0.2974 -0.1007 -0.8244 37710TIP3 H123193 4.562 8.098 19.760 0.7826 -0.5233 -1.1760 37710TIP3 H223194 4.462 8.051 19.864 0.6798 0.9192 -0.6065 37711TIP3 OH223195 5.985 10.157 0.772 -0.0116 0.3452 -0.3040 37711TIP3 H123196 6.009 10.241 0.733 -1.5683 1.0732 0.2646 37711TIP3 H223197 5.944 10.179 0.856 0.5072 -1.0428 0.3573 37712TIP3 OH223198 11.097 5.192 1.260 0.0256 -0.4578 -0.1431 37712TIP3 H123199 11.080 5.133 1.187 -1.2093 -1.9658 1.2942 37712TIP3 H223200 11.016 5.191 1.311 0.2352 1.9004 0.3653 37713TIP3 OH223201 10.004 8.693 19.925 0.1950 0.0301 -0.2149 37713TIP3 H123202 10.015 8.740 20.008 -1.1539 -1.0067 0.5993 37713TIP3 H223203 10.035 8.754 19.858 2.0949 0.5860 1.0958 37714TIP3 OH223204 9.956 8.015 0.820 -0.2326 -0.5760 0.2079 37714TIP3 H123205 9.957 8.006 0.725 0.8939 -0.2940 0.1777 37714TIP3 H223206 9.942 8.109 0.836 -1.3187 -0.7510 0.3434 37715TIP3 OH223207 8.071 9.916 0.261 -0.2953 -0.2523 -0.0744 37715TIP3 H123208 8.028 9.909 0.346 -1.6136 1.2868 -0.5708 37715TIP3 H223209 8.162 9.940 0.282 -0.7298 0.6227 0.9067 37716TIP3 OH223210 8.212 0.089 2.284 -0.5932 -0.5787 0.3614 37716TIP3 H123211 8.250 0.101 2.371 0.5116 0.6339 -0.2544 37716TIP3 H223212 8.270 0.027 2.240 -0.0470 0.2618 -0.1332 37717TIP3 OH223213 2.103 3.423 20.707 0.3355 -0.2944 -0.5478 37717TIP3 H123214 2.093 3.385 20.795 -0.6163 -1.0868 -0.9703 37717TIP3 H223215 2.150 3.505 20.721 0.3849 -0.5157 0.6781 37718TIP3 OH223216 2.990 0.178 19.592 -0.1379 -0.6949 0.1306 37718TIP3 H123217 2.926 0.242 19.561 -0.8793 -1.5168 -0.0730 37718TIP3 H223218 2.938 0.107 19.628 0.6805 0.1607 3.2451 37719TIP3 OH223219 10.230 9.402 19.574 -0.1526 0.5359 -0.3373 37719TIP3 H123220 10.297 9.356 19.524 1.5235 0.7856 1.5224 37719TIP3 H223221 10.254 9.494 19.567 -1.0826 0.7501 -0.7268 37720TIP3 OH223222 9.803 9.063 2.719 0.2044 -0.0313 -0.3649 37720TIP3 H123223 9.711 9.075 2.698 0.3761 -0.0869 -1.1924 37720TIP3 H223224 9.804 9.045 2.813 -0.8206 -2.0666 -0.6868 37721TIP3 OH223225 8.457 4.997 2.723 0.2850 0.6666 -0.1459 37721TIP3 H123226 8.418 5.082 2.701 0.7249 0.5437 -1.4837 37721TIP3 H223227 8.545 5.001 2.688 0.6973 0.0603 0.7774 37722TIP3 OH223228 4.142 7.031 0.251 -0.2174 -0.0793 0.2885 37722TIP3 H123229 4.080 7.102 0.235 0.8059 0.9368 0.6297 37722TIP3 H223230 4.168 7.043 0.343 1.5085 0.3979 -0.2246 37723TIP3 OH223231 7.629 5.499 1.258 0.4819 -0.2924 -0.5810 37723TIP3 H123232 7.542 5.473 1.227 0.0974 0.0743 0.1700 37723TIP3 H223233 7.615 5.585 1.299 0.7709 -1.2206 1.5683 37724TIP3 OH223234 8.289 4.242 21.718 -0.5228 0.6001 0.3487 37724TIP3 H123235 8.355 4.179 21.688 -0.4031 1.1153 -0.5150 37724TIP3 H223236 8.265 4.290 21.639 -0.3181 1.9118 1.0490 37725TIP3 OH223237 4.737 4.151 1.754 -0.0603 0.0552 0.4306 37725TIP3 H123238 4.739 4.218 1.823 0.8245 -0.3463 0.8065 37725TIP3 H223239 4.648 4.118 1.755 -0.7675 1.7977 -0.3202 37726TIP3 OH223240 8.836 6.508 0.059 0.1749 -0.0434 -0.0138 37726TIP3 H123241 8.852 6.467 0.144 -2.1832 -0.2817 0.3904 37726TIP3 H223242 8.921 6.508 0.015 1.2496 -0.7666 1.9640 37727TIP3 OH223243 10.796 2.324 19.582 0.7714 0.2463 0.4137 37727TIP3 H123244 10.806 2.229 19.580 1.9656 0.3593 -1.6562 37727TIP3 H223245 10.704 2.339 19.558 1.1324 -0.3697 -1.5093 37728TIP3 OH223246 3.015 5.943 21.716 -0.2135 0.7204 -0.1868 37728TIP3 H123247 2.945 5.888 21.683 -0.0235 0.1382 0.3756 37728TIP3 H223248 3.095 5.894 21.697 0.3047 2.4615 -3.1192 37729TIP3 OH223249 6.373 5.129 21.500 -0.8711 0.1530 -0.0033 37729TIP3 H123250 6.441 5.152 21.564 0.1857 -1.1472 -0.6077 37729TIP3 H223251 6.311 5.075 21.550 -0.4283 -0.2632 0.1080 37730TIP3 OH223252 8.931 2.266 20.975 -0.2295 0.0965 0.1506 37730TIP3 H123253 8.882 2.187 20.997 -0.7434 0.5202 0.5793 37730TIP3 H223254 8.993 2.238 20.908 -0.1167 -0.7549 0.5943 37731TIP3 OH223255 1.491 7.544 18.360 -0.1445 -0.3894 0.2267 37731TIP3 H123256 1.533 7.460 18.379 0.1167 -0.4463 -0.5699 37731TIP3 H223257 1.399 7.530 18.386 -0.0059 -0.7576 0.5452 37732TIP3 OH223258 2.248 6.849 3.044 0.2655 0.3840 0.2451 37732TIP3 H123259 2.253 6.888 2.957 1.3626 0.5087 0.3479 37732TIP3 H223260 2.214 6.918 3.100 -1.4083 0.0013 -0.2390 37733TIP3 OH223261 5.981 4.904 21.698 0.4790 -0.2941 0.5015 37733TIP3 H123262 5.920 4.918 21.625 -0.4609 1.1065 1.5085 37733TIP3 H223263 5.942 4.951 21.772 1.5829 -1.3793 1.8307 37734TIP3 OH223264 6.179 0.044 21.463 -0.0355 -1.0652 0.4854 37734TIP3 H123265 6.116 0.005 21.402 0.4325 -0.7911 -0.1828 37734TIP3 H223266 6.145 0.132 21.480 1.1426 -0.1629 -1.4268 37735TIP3 OH223267 1.637 9.103 21.757 0.2730 0.0456 0.1961 37735TIP3 H123268 1.701 9.058 21.701 0.5249 1.4825 -0.7154 37735TIP3 H223269 1.555 9.094 21.710 0.5176 1.4088 -0.5256 37736TIP3 OH223270 4.179 8.350 22.223 0.0204 -0.3951 -0.8065 37736TIP3 H123271 4.268 8.328 22.197 0.6111 -0.4315 1.0857 37736TIP3 H223272 4.137 8.266 22.241 0.9391 -0.3243 2.2435 37737TIP3 OH223273 0.623 6.987 19.904 -0.0383 -0.5041 -0.5331 37737TIP3 H123274 0.704 7.014 19.946 0.6940 -1.0689 -1.5360 37737TIP3 H223275 0.600 6.905 19.948 -0.6945 0.2292 0.5242 37738TIP3 OH223276 6.932 1.123 21.198 0.2361 -0.4287 -0.0834 37738TIP3 H123277 6.966 1.187 21.261 -0.0602 -0.4601 0.1105 37738TIP3 H223278 6.961 1.155 21.113 -0.9902 0.6676 -0.1158 37739TIP3 OH223279 1.157 10.538 21.100 -0.2365 -0.4119 0.2219 37739TIP3 H123280 1.130 10.599 21.031 -0.8714 -1.4646 -0.4916 37739TIP3 H223281 1.248 10.518 21.078 0.5593 1.5331 1.4370 37740TIP3 OH223282 5.304 5.423 22.370 -0.1659 0.6043 0.1348 37740TIP3 H123283 5.233 5.424 22.305 -0.4059 1.8977 0.4005 37740TIP3 H223284 5.336 5.333 22.368 -0.9132 0.3391 -0.9695 37741TIP3 OH223285 7.972 9.836 20.881 0.0100 -0.1922 0.1120 37741TIP3 H123286 7.982 9.896 20.807 -0.7493 0.1049 0.2394 37741TIP3 H223287 7.951 9.892 20.955 -0.3114 -0.5762 0.3208 37742TIP3 OH223288 6.625 6.758 1.892 0.2301 -0.2448 0.5133 37742TIP3 H123289 6.654 6.676 1.931 1.3115 0.0004 0.2679 37742TIP3 H223290 6.596 6.811 1.966 -2.3928 -1.5286 0.5124 37743TIP3 OH223291 10.777 4.657 19.599 -0.0310 -0.0632 -0.0048 37743TIP3 H123292 10.762 4.563 19.586 1.2455 -0.1931 -0.7926 37743TIP3 H223293 10.839 4.661 19.672 0.0237 0.1588 -0.0660 37744TIP3 OH223294 5.793 0.812 2.216 0.4198 0.5159 -0.1903 37744TIP3 H123295 5.777 0.727 2.174 -1.9083 0.6255 0.3214 37744TIP3 H223296 5.837 0.864 2.149 1.7645 -1.0343 -0.5555 37745TIP3 OH223297 5.790 6.472 0.355 -0.2179 0.4961 0.1083 37745TIP3 H123298 5.699 6.502 0.345 -0.7579 -1.3551 -0.9641 37745TIP3 H223299 5.783 6.393 0.407 0.7874 0.3109 -0.0242 37746TIP3 OH223300 8.210 3.604 19.619 -0.3367 -0.0362 0.2883 37746TIP3 H123301 8.126 3.559 19.618 -0.1045 -0.6475 -2.8737 37746TIP3 H223302 8.268 3.547 19.669 -0.8005 -1.8292 -1.1184 37747TIP3 OH223303 9.204 1.074 20.169 0.5528 0.2125 -0.3839 37747TIP3 H123304 9.170 1.142 20.226 -1.6874 -0.1945 -1.1194 37747TIP3 H223305 9.227 1.119 20.088 3.7574 0.7946 0.6722 37748TIP3 OH223306 10.504 11.348 3.200 0.1047 0.7209 -0.2340 37748TIP3 H123307 10.418 11.324 3.235 1.1115 -1.6362 0.8366 37748TIP3 H223308 10.531 11.422 3.255 -0.4775 0.3090 0.6423 37749TIP3 OH223309 4.292 8.380 1.551 -0.1169 0.0266 -0.1884 37749TIP3 H123310 4.244 8.458 1.579 -1.6168 -1.2414 0.9582 37749TIP3 H223311 4.363 8.371 1.614 -1.0735 -0.5628 0.8324 37750TIP3 OH223312 4.558 2.750 20.513 -0.2760 -0.0935 0.1913 37750TIP3 H123313 4.595 2.788 20.433 0.9126 2.1839 1.7187 37750TIP3 H223314 4.474 2.795 20.525 -0.3092 -0.2057 0.3828 37751TIP3 OH223315 5.197 6.049 1.594 -0.0144 0.4522 0.3317 37751TIP3 H123316 5.279 6.057 1.643 -0.1031 1.2466 0.3607 37751TIP3 H223317 5.128 6.055 1.660 -0.0936 -0.8484 0.3848 37752TIP3 OH223318 10.095 5.578 2.161 0.3259 0.1515 -0.0074 37752TIP3 H123319 10.164 5.512 2.167 -0.3251 -0.4746 0.8646 37752TIP3 H223320 10.093 5.618 2.248 0.3459 0.9466 -0.3674 37753TIP3 OH223321 5.317 2.708 1.174 0.1783 0.3848 -0.4129 37753TIP3 H123322 5.397 2.719 1.123 -0.2442 2.8806 -0.6670 37753TIP3 H223323 5.265 2.646 1.124 2.2845 -2.1849 0.3052 37754TIP3 OH223324 0.271 10.415 20.778 -0.3408 -0.4866 0.1581 37754TIP3 H123325 0.270 10.391 20.870 -0.5051 1.9115 0.8339 37754TIP3 H223326 0.205 10.484 20.770 0.4717 0.1497 -1.5075 37755TIP3 OH223327 8.249 2.059 21.217 -0.5820 0.3580 0.4185 37755TIP3 H123328 8.173 2.035 21.164 -0.0531 1.4597 -0.8681 37755TIP3 H223329 8.324 2.046 21.160 -0.2015 4.6025 -0.3359 37756TIP3 OH223330 4.211 8.820 21.393 -0.3068 0.2524 -0.4949 37756TIP3 H123331 4.244 8.745 21.441 -1.0027 1.2500 1.6805 37756TIP3 H223332 4.116 8.813 21.398 -0.4071 1.8914 0.8811 37757TIP3 OH223333 2.196 2.083 0.780 -0.3473 0.5226 -0.0485 37757TIP3 H123334 2.250 2.159 0.758 1.3335 -1.0708 -1.8361 37757TIP3 H223335 2.244 2.040 0.851 -1.0158 0.8154 0.5956 37758TIP3 OH223336 6.911 9.687 1.755 0.5532 -0.7063 0.1362 37758TIP3 H123337 6.940 9.651 1.839 1.2612 -0.8961 -0.1875 37758TIP3 H223338 6.872 9.612 1.710 -1.6860 -0.1989 1.0810 37759TIP3 OH223339 11.371 10.527 1.195 -0.2534 -0.6399 0.6644 37759TIP3 H123340 11.441 10.475 1.236 0.0890 0.2850 1.2911 37759TIP3 H223341 11.334 10.578 1.267 -0.7504 -0.2071 0.1102 37760TIP3 OH223342 6.447 0.754 18.562 0.2973 0.1771 0.0524 37760TIP3 H123343 6.448 0.806 18.482 2.3332 -0.4222 -0.3732 37760TIP3 H223344 6.496 0.807 18.625 1.2028 -0.6019 0.0186 37761TIP3 OH223345 7.495 9.075 21.175 0.2113 0.2434 -0.4848 37761TIP3 H123346 7.444 9.065 21.256 2.1559 2.1862 1.1184 37761TIP3 H223347 7.561 9.006 21.180 0.6286 0.6604 -0.1442 37762TIP3 OH223348 4.104 4.267 22.139 -0.3236 -0.4984 0.1394 37762TIP3 H123349 4.130 4.180 22.108 -1.0731 -0.6149 -0.1807 37762TIP3 H223350 4.180 4.322 22.119 -0.5754 -0.6732 -1.4548 37763TIP3 OH223351 5.513 0.730 18.965 0.2762 0.2485 0.0452 37763TIP3 H123352 5.514 0.804 18.903 0.4663 0.0843 -0.1479 37763TIP3 H223353 5.440 0.749 19.023 0.5423 0.7734 0.2166 37764TIP3 OH223354 9.117 2.351 0.105 0.4590 0.2484 0.1617 37764TIP3 H123355 9.132 2.268 0.149 0.2379 -0.7615 -1.5645 37764TIP3 H223356 9.170 2.414 0.154 0.7023 -0.9038 1.4505 37765TIP3 OH223357 0.791 5.508 3.042 0.3765 -0.1379 0.1135 37765TIP3 H123358 0.712 5.541 3.001 1.1670 0.9253 -0.6079 37765TIP3 H223359 0.792 5.550 3.129 0.6659 0.6863 -0.2749 37766TIP3 OH223360 1.431 1.669 22.193 1.0355 0.2920 -0.0223 37766TIP3 H123361 1.426 1.732 22.120 -0.3843 1.5890 1.1203 37766TIP3 H223362 1.507 1.615 22.172 2.0676 2.0952 -1.3049 37767TIP3 OH223363 0.682 0.367 18.199 0.0154 -0.4545 0.1291 37767TIP3 H123364 0.599 0.413 18.211 0.8222 0.6850 1.7521 37767TIP3 H223365 0.657 0.281 18.165 -1.6135 0.7528 -1.9031 37768TIP3 OH223366 0.176 10.737 21.941 -0.3774 -0.1158 -0.2555 37768TIP3 H123367 0.240 10.792 21.896 -1.3508 1.0784 -0.2284 37768TIP3 H223368 0.223 10.655 21.957 1.7630 1.3306 1.4590 37769TIP3 OH223369 0.077 3.777 20.093 -0.2092 -0.7578 0.0487 37769TIP3 H123370 0.058 3.746 20.004 0.1235 -0.6118 -0.0739 37769TIP3 H223371 0.046 3.706 20.150 0.7983 -1.4435 -0.2404 37770TIP3 OH223372 8.602 9.854 3.562 0.0567 -0.3470 -0.4131 37770TIP3 H123373 8.551 9.777 3.535 0.5708 -1.2781 1.1486 37770TIP3 H223374 8.689 9.840 3.525 -0.1632 0.0738 -1.1030 37771TIP3 OH223375 7.934 8.729 18.887 0.2443 0.2702 0.1595 37771TIP3 H123376 7.851 8.775 18.870 0.3106 0.7900 1.1479 37771TIP3 H223377 8.001 8.790 18.857 0.3422 0.9779 1.7031 37772TIP3 OH223378 9.811 8.308 20.899 0.2232 -0.1129 -0.0187 37772TIP3 H123379 9.738 8.301 20.961 0.4957 -0.8920 0.2247 37772TIP3 H223380 9.888 8.286 20.951 0.4516 -0.7961 -0.6381 37773TIP3 OH223381 4.818 7.521 0.034 -0.1795 0.3881 -0.3506 37773TIP3 H123382 4.743 7.569 0.067 0.8111 1.8103 -0.0656 37773TIP3 H223383 4.828 7.447 0.094 0.1649 1.6138 1.1785 37774TIP3 OH223384 2.187 0.221 21.014 0.0273 0.2607 -0.0370 37774TIP3 H123385 2.232 0.291 20.968 0.8095 -0.3619 -0.2481 37774TIP3 H223386 2.115 0.264 21.060 -0.2487 1.0138 -1.1455 37775TIP3 OH223387 8.504 0.095 22.063 0.4829 -0.6217 -0.5834 37775TIP3 H123388 8.467 0.017 22.104 0.1735 0.3357 1.0658 37775TIP3 H223389 8.581 0.116 22.116 -0.0847 0.8126 -0.2838 37776TIP3 OH223390 10.872 8.386 19.898 0.0706 -0.1264 0.2994 37776TIP3 H123391 10.944 8.389 19.836 -0.0171 -3.2164 -0.1021 37776TIP3 H223392 10.822 8.466 19.882 0.2871 -0.5802 -3.3691 37777TIP3 OH223393 5.133 1.883 2.768 -0.0747 -0.4110 0.4576 37777TIP3 H123394 5.155 1.894 2.861 0.3618 2.5376 0.1059 37777TIP3 H223395 5.038 1.881 2.766 -0.1341 0.8826 0.9070 37778TIP3 OH223396 9.382 2.854 20.182 -0.3421 0.0962 0.0395 37778TIP3 H123397 9.404 2.761 20.177 0.6428 0.1876 2.0222 37778TIP3 H223398 9.381 2.883 20.090 -1.0684 -1.9220 -0.6391 37779TIP3 OH223399 3.347 3.312 20.538 0.7647 0.2742 -0.1531 37779TIP3 H123400 3.312 3.267 20.462 -0.2059 0.2227 0.3079 37779TIP3 H223401 3.419 3.257 20.568 -0.2719 -0.8937 0.2767 37780TIP3 OH223402 2.914 6.554 1.276 -0.1463 -0.4787 -0.3746 37780TIP3 H123403 2.982 6.536 1.341 -0.1640 -0.1615 -0.2681 37780TIP3 H223404 2.924 6.646 1.255 -1.2760 -0.1329 0.5050 37781TIP3 OH223405 6.836 9.593 19.605 -0.2424 -0.2162 -0.2276 37781TIP3 H123406 6.808 9.629 19.521 1.4425 0.6074 -0.4840 37781TIP3 H223407 6.846 9.669 19.662 -0.1487 -0.6436 0.3325 37782TIP3 OH223408 2.530 4.949 21.618 0.4790 -0.5550 0.2503 37782TIP3 H123409 2.481 4.975 21.540 2.1197 2.7733 0.1767 37782TIP3 H223410 2.477 4.981 21.691 0.8085 -0.1558 0.3169 37783TIP3 OH223411 0.505 4.994 1.336 0.6640 0.0243 0.6454 37783TIP3 H123412 0.521 4.935 1.261 1.1036 -0.3934 1.0556 37783TIP3 H223413 0.551 4.952 1.409 -0.0010 0.2777 1.2202 37784TIP3 OH223414 2.045 2.500 0.469 0.2414 0.4339 -0.1737 37784TIP3 H123415 2.078 2.422 0.423 0.1230 1.4795 -2.1242 37784TIP3 H223416 1.950 2.487 0.471 0.3739 -0.6728 1.8822 37785TIP3 OH223417 1.544 3.346 21.149 0.4071 0.0278 -0.2533 37785TIP3 H123418 1.542 3.366 21.243 -2.4150 -0.1875 -0.1912 37785TIP3 H223419 1.619 3.287 21.139 0.4623 -0.3667 1.9499 37786TIP3 OH223420 9.794 1.689 22.062 -0.0204 -0.2216 0.7547 37786TIP3 H123421 9.719 1.681 22.003 1.0971 -1.7951 -0.5683 37786TIP3 H223422 9.814 1.782 22.065 -1.0092 0.0309 -0.1868 37787TIP3 OH223423 10.368 5.093 0.278 -0.2027 -0.0361 0.1628 37787TIP3 H123424 10.323 5.175 0.258 -1.0621 -0.3999 0.5775 37787TIP3 H223425 10.316 5.026 0.234 0.1164 -0.4269 0.3787 37788TIP3 OH223426 3.689 8.852 21.480 0.0144 0.5448 -0.2407 37788TIP3 H123427 3.619 8.801 21.440 -0.2055 1.1315 -0.5996 37788TIP3 H223428 3.664 8.943 21.467 0.5795 0.7519 0.0948 37789TIP3 OH223429 2.157 10.985 21.205 -0.6945 0.0048 -0.2364 37789TIP3 H123430 2.161 11.041 21.127 -0.3710 0.7449 0.2999 37789TIP3 H223431 2.146 10.897 21.170 -1.4881 0.4172 -1.0947 37790TIP3 OH223432 7.881 2.779 2.078 0.3296 -0.0309 -0.0755 37790TIP3 H123433 7.959 2.832 2.061 0.3821 -0.5912 -1.8021 37790TIP3 H223434 7.839 2.771 1.992 -1.4345 -0.0529 0.7587 37791TIP3 OH223435 4.541 3.014 19.283 0.2216 -0.0928 -0.2125 37791TIP3 H123436 4.478 2.966 19.230 -0.5382 -0.3870 0.9107 37791TIP3 H223437 4.519 2.990 19.373 0.3497 1.7231 0.3342 37792TIP3 OH223438 11.457 10.742 1.891 -0.3159 -0.3697 0.5428 37792TIP3 H123439 11.512 10.664 1.882 1.4882 0.8885 -0.0041 37792TIP3 H223440 11.441 10.771 1.801 -2.0020 -0.7557 0.6902 37793TIP3 OH223441 2.025 1.116 19.221 -0.0454 -0.2210 -0.1830 37793TIP3 H123442 1.938 1.154 19.222 -0.8950 -2.0577 -0.4885 37793TIP3 H223443 2.024 1.050 19.291 1.8984 1.2951 1.4277 37794TIP3 OH223444 3.022 0.578 19.350 0.4556 0.8801 -0.1833 37794TIP3 H123445 3.050 0.488 19.332 -1.6854 -0.1050 1.0355 37794TIP3 H223446 3.000 0.613 19.264 -0.2802 -0.3798 -0.5508 37795TIP3 OH223447 0.759 8.958 0.262 -0.1961 0.0683 0.2538 37795TIP3 H123448 0.728 8.871 0.286 -0.9382 0.3243 0.2658 37795TIP3 H223449 0.744 9.011 0.341 -0.6584 0.4201 -0.0587 37796TIP3 OH223450 11.416 10.374 0.565 0.9314 0.1463 0.1597 37796TIP3 H123451 11.461 10.290 0.558 -0.9241 -0.9639 0.8005 37796TIP3 H223452 11.435 10.418 0.482 -0.6262 -2.2577 -1.6085 37797TIP3 OH223453 6.033 8.080 22.008 -0.0450 -0.4040 0.2817 37797TIP3 H123454 6.011 8.090 22.100 -3.0441 -1.1466 -0.2314 37797TIP3 H223455 6.069 7.992 22.001 -1.3892 -1.0061 0.5618 37798TIP3 OH223456 10.729 6.178 19.777 -0.3214 0.5255 0.0101 37798TIP3 H123457 10.805 6.137 19.818 0.1208 0.7411 -0.5750 37798TIP3 H223458 10.658 6.116 19.792 -0.1607 0.5637 1.0310 37799TIP3 OH223459 4.262 1.448 19.685 0.2340 0.1657 -0.0696 37799TIP3 H123460 4.337 1.452 19.626 0.2147 -0.0778 -0.1102 37799TIP3 H223461 4.230 1.358 19.678 0.8346 -0.1592 1.0543 37800TIP3 OH223462 0.737 6.880 18.638 -0.4401 0.3314 0.4128 37800TIP3 H123463 0.740 6.890 18.543 -0.9383 1.0714 0.4644 37800TIP3 H223464 0.770 6.792 18.654 1.2669 0.8055 -0.3173 37801TIP3 OH223465 1.130 5.165 3.151 0.2398 -0.4133 -0.0519 37801TIP3 H123466 1.083 5.236 3.107 0.3564 -0.0173 0.4473 37801TIP3 H223467 1.105 5.174 3.244 1.6279 0.0798 0.2912 37802TIP3 OH223468 2.747 8.143 19.947 -0.2067 0.6266 0.4784 37802TIP3 H123469 2.779 8.117 20.033 0.7600 -0.0406 -0.0672 37802TIP3 H223470 2.702 8.066 19.913 -0.3330 0.7872 0.2777 37803TIP3 OH223471 10.372 7.849 21.624 -0.5232 0.2584 0.0627 37803TIP3 H123472 10.321 7.783 21.577 0.7304 -0.1738 -0.7389 37803TIP3 H223473 10.306 7.907 21.663 -1.7846 -2.4817 2.3935 37804TIP3 OH223474 10.186 2.370 20.944 -0.5958 -0.4693 -0.3012 37804TIP3 H123475 10.274 2.374 20.906 -0.9163 0.8806 -0.9472 37804TIP3 H223476 10.158 2.279 20.929 1.0422 -1.2139 0.8047 37805TIP3 OH223477 1.598 7.204 1.829 -0.5391 0.1238 0.3684 37805TIP3 H123478 1.691 7.187 1.814 -0.3341 -0.0902 1.7000 37805TIP3 H223479 1.555 7.174 1.749 0.4734 -0.3895 -0.0107 37806TIP3 OH223480 8.634 0.758 20.647 -0.2914 -0.2066 -0.0265 37806TIP3 H123481 8.586 0.837 20.673 -1.4671 -0.3720 -1.5694 37806TIP3 H223482 8.574 0.686 20.668 0.2562 -0.6040 0.1935 37807TIP3 OH223483 5.883 0.327 0.407 -0.4631 0.3159 -0.0967 37807TIP3 H123484 5.826 0.328 0.484 -1.2927 1.5046 -0.6880 37807TIP3 H223485 5.924 0.413 0.407 -0.3051 0.2478 -0.8601 37808TIP3 OH223486 11.209 9.418 2.549 -0.0392 -0.5237 0.4094 37808TIP3 H123487 11.301 9.428 2.573 0.7166 0.3947 -2.4693 37808TIP3 H223488 11.183 9.504 2.517 -1.9952 -0.7163 1.3162 37809TIP3 OH223489 2.859 3.116 3.868 0.0977 0.5655 0.2620 37809TIP3 H123490 2.870 3.024 3.845 -2.1900 0.2801 0.1138 37809TIP3 H223491 2.947 3.152 3.865 1.2100 -1.8278 1.2720 37810TIP3 OH223492 3.315 8.874 22.163 0.3088 0.2477 -0.4875 37810TIP3 H123493 3.254 8.818 22.211 -0.1687 2.4030 1.6027 37810TIP3 H223494 3.277 8.882 22.076 -1.4272 0.0865 0.2171 37811TIP3 OH223495 1.638 5.356 22.303 0.1030 -0.7237 -0.1766 37811TIP3 H123496 1.590 5.316 22.230 0.1791 0.0253 -0.6426 37811TIP3 H223497 1.730 5.354 22.276 0.2769 -1.5466 0.4273 37812TIP3 OH223498 8.987 10.844 0.357 0.0574 -0.1072 0.5075 37812TIP3 H123499 9.016 10.757 0.329 1.1179 0.7917 -1.3721 37812TIP3 H223500 8.891 10.841 0.347 0.1318 -0.8530 -0.1390 37813TIP3 OH223501 8.745 7.080 22.215 -0.6399 0.7192 0.0529 37813TIP3 H123502 8.795 7.013 22.262 -1.2606 -0.4450 -0.8965 37813TIP3 H223503 8.727 7.147 22.281 0.5905 0.3005 0.8569 37814TIP3 OH223504 5.962 6.191 0.327 -0.2748 -0.2028 0.8913 37814TIP3 H123505 5.997 6.221 0.411 0.4885 2.1352 -0.1746 37814TIP3 H223506 6.035 6.198 0.266 -1.1443 -0.6119 -0.2449 37815TIP3 OH223507 11.451 0.799 21.630 0.4492 0.2078 0.6404 37815TIP3 H123508 11.362 0.834 21.628 0.3801 0.0616 1.1139 37815TIP3 H223509 11.461 0.756 21.544 0.0954 0.2942 0.5538 37816TIP3 OH223510 9.313 8.204 2.031 -0.2284 0.0350 -0.3030 37816TIP3 H123511 9.256 8.155 2.091 0.7508 -0.5405 0.1825 37816TIP3 H223512 9.253 8.241 1.966 -1.2259 0.0026 0.5726 37817TIP3 OH223513 11.415 5.876 21.571 -0.2800 0.7073 -0.0315 37817TIP3 H123514 11.423 5.791 21.530 -1.4476 0.7652 -0.4126 37817TIP3 H223515 11.322 5.885 21.591 -0.2171 1.9647 -0.1743 37818TIP3 OH223516 9.266 6.140 21.782 0.1982 -0.3578 -0.0141 37818TIP3 H123517 9.306 6.215 21.826 -0.1782 0.3913 -0.8986 37818TIP3 H223518 9.329 6.114 21.716 -0.1619 -0.0804 -0.4714 37819TIP3 OH223519 2.893 4.667 0.806 -0.3410 0.1802 -0.4875 37819TIP3 H123520 2.901 4.762 0.814 1.1812 0.1793 -1.4114 37819TIP3 H223521 2.804 4.647 0.834 -0.2454 1.7116 1.0738 37820TIP3 OH223522 6.043 8.459 19.886 -0.4570 -0.3853 -0.0360 37820TIP3 H123523 6.078 8.419 19.965 -1.2249 -0.8320 0.0961 37820TIP3 H223524 6.117 8.505 19.847 0.5927 -2.2954 -0.4218 37821TIP3 OH223525 10.971 4.058 3.146 0.2476 -0.0200 0.1289 37821TIP3 H123526 11.006 3.971 3.162 0.0064 -0.3702 -1.1418 37821TIP3 H223527 10.917 4.049 3.067 -0.5398 1.0792 0.5023 37822TIP3 OH223528 9.872 4.500 3.446 0.3682 0.1752 0.0801 37822TIP3 H123529 9.875 4.591 3.476 0.9332 1.0056 -2.2843 37822TIP3 H223530 9.813 4.502 3.370 -0.5189 -1.6766 0.6708 37823TIP3 OH223531 2.392 0.119 19.456 0.4176 0.4786 -0.2144 37823TIP3 H123532 2.346 0.133 19.539 0.1113 3.0403 -0.7139 37823TIP3 H223533 2.332 0.065 19.404 -0.0861 0.1716 0.6555 37824TIP3 OH223534 6.775 5.514 0.582 -0.4532 -0.6351 -0.1252 37824TIP3 H123535 6.794 5.452 0.653 -1.9517 -2.6320 -1.3345 37824TIP3 H223536 6.685 5.542 0.599 -1.7384 -2.9450 -2.3161 37825TIP3 OH223537 9.943 8.265 18.098 0.1781 0.2793 -0.0340 37825TIP3 H123538 9.992 8.184 18.116 -0.7725 0.2750 2.9789 37825TIP3 H223539 9.972 8.326 18.165 -3.6898 0.3229 1.8413 37826TIP3 OH223540 10.498 5.011 21.919 0.4169 -0.7013 -0.0454 37826TIP3 H123541 10.500 4.967 22.004 -0.6693 1.8959 1.4587 37826TIP3 H223542 10.405 5.019 21.898 0.5856 0.3689 -0.4880 37827TIP3 OH223543 4.246 7.446 20.384 -0.0813 0.2973 -0.4674 37827TIP3 H123544 4.296 7.442 20.302 0.9813 0.5922 0.1488 37827TIP3 H223545 4.219 7.356 20.400 2.2224 -0.2987 0.3574 37828TIP3 OH223546 1.453 4.749 0.202 -0.4053 -0.2477 -0.0856 37828TIP3 H123547 1.546 4.759 0.221 -0.1441 -2.6780 0.3099 37828TIP3 H223548 1.416 4.716 0.284 -1.1820 -1.3206 -0.8379 37829TIP3 OH223549 8.405 11.582 19.878 0.1939 0.1854 -0.1788 37829TIP3 H123550 8.430 11.519 19.946 1.3485 1.0102 0.1858 37829TIP3 H223551 8.486 11.628 19.856 -0.4662 0.9917 -1.0221 37830TIP3 OH223552 8.619 10.951 20.835 -0.0950 0.5059 -0.6034 37830TIP3 H123553 8.568 10.870 20.838 -1.1721 1.1707 -0.6672 37830TIP3 H223554 8.671 10.943 20.755 2.0785 -1.4243 0.8443 37831TIP3 OH223555 7.390 1.365 1.151 0.1532 -0.1629 0.1277 37831TIP3 H123556 7.378 1.275 1.182 1.1864 0.0526 1.2326 37831TIP3 H223557 7.316 1.380 1.092 -0.9973 -1.1575 1.2461 37832TIP3 OH223558 3.989 11.470 22.459 -0.2001 0.1001 -0.3237 37832TIP3 H123559 4.043 11.496 22.533 -0.6206 -1.0296 0.4048 37832TIP3 H223560 4.049 11.467 22.384 -0.0234 2.5467 -0.3469 37833TIP3 OH223561 0.952 9.258 2.564 0.3177 -0.1578 -0.1837 37833TIP3 H123562 0.911 9.344 2.575 0.2337 -0.3637 1.2043 37833TIP3 H223563 1.023 9.256 2.628 -0.4748 -1.6000 0.6887 37834TIP3 OH223564 11.415 9.974 1.666 0.0901 -0.2641 -0.1541 37834TIP3 H123565 11.343 10.037 1.662 1.3603 1.1702 -2.3592 37834TIP3 H223566 11.464 9.988 1.585 0.1613 -4.5125 -1.0854 37835TIP3 OH223567 0.232 4.876 18.774 0.2131 -0.1437 -0.1252 37835TIP3 H123568 0.263 4.801 18.825 -0.8408 0.1223 0.9424 37835TIP3 H223569 0.218 4.840 18.686 1.4299 -0.7665 -0.0829 37836TIP3 OH223570 8.665 5.299 21.471 0.3602 0.0846 0.3628 37836TIP3 H123571 8.708 5.384 21.465 -0.4425 0.4551 -0.3968 37836TIP3 H223572 8.641 5.278 21.381 -0.7062 -0.2760 0.7202 37837TIP3 OH223573 2.799 7.816 0.562 0.5081 -0.0374 0.1554 37837TIP3 H123574 2.813 7.722 0.549 -1.0104 -0.1020 -1.3952 37837TIP3 H223575 2.707 7.823 0.586 0.8500 1.0093 1.2906 37838TIP3 OH223576 0.802 0.991 21.159 0.1056 0.5470 0.3114 37838TIP3 H123577 0.870 0.986 21.092 0.2909 -1.0328 0.5864 37838TIP3 H223578 0.810 1.080 21.194 2.8889 0.0613 1.1874 37839TIP3 OH223579 0.009 10.762 20.561 -0.1190 -0.0708 0.0264 37839TIP3 H123580 0.030 10.799 20.475 1.9343 0.2070 0.6079 37839TIP3 H223581 -0.013 10.837 20.615 -2.0700 -0.2988 -0.3773 37840TIP3 OH223582 0.903 6.841 22.252 -0.0406 -0.0961 -0.0531 37840TIP3 H123583 0.816 6.812 22.281 -0.0233 -0.2926 -0.1918 37840TIP3 H223584 0.963 6.812 22.321 -0.3191 1.8068 1.0541 37841TIP3 OH223585 0.476 10.032 20.256 -0.4525 0.2379 -0.3144 37841TIP3 H123586 0.534 10.103 20.227 -0.6532 1.2572 1.6469 37841TIP3 H223587 0.531 9.954 20.251 -0.1405 0.5078 -2.2471 37842TIP3 OH223588 9.673 4.836 22.341 -0.7238 0.2675 -0.0955 37842TIP3 H123589 9.641 4.844 22.431 -1.3154 0.3100 -0.3044 37842TIP3 H223590 9.768 4.833 22.349 -0.7847 -0.0183 0.5527 37843TIP3 OH223591 1.517 9.210 2.974 -0.3932 -0.2569 1.0066 37843TIP3 H123592 1.600 9.173 2.945 -0.5514 0.2286 -0.1350 37843TIP3 H223593 1.495 9.163 3.054 -0.2571 -2.1308 -0.0209 37844TIP3 OH223594 1.119 2.494 2.405 -0.1318 0.5683 -0.2814 37844TIP3 H123595 1.158 2.425 2.459 -1.8928 -2.9870 -3.1505 37844TIP3 H223596 1.192 2.528 2.353 0.6955 0.6111 0.8831 37845TIP3 OH223597 3.082 6.074 4.024 0.2727 0.8681 0.6662 37845TIP3 H123598 3.001 6.102 3.981 -0.1144 0.0566 0.8270 37845TIP3 H223599 3.120 6.154 4.060 -0.4105 1.2753 0.4947 37846TIP3 OH223600 10.228 4.020 22.050 -0.2742 -0.3314 -0.2488 37846TIP3 H123601 10.156 4.048 21.994 0.8158 0.7691 -1.1579 37846TIP3 H223602 10.251 3.933 22.018 -0.1981 -0.0456 -0.9927 37847TIP3 OH223603 9.489 1.841 21.437 -0.1522 0.0640 -0.2550 37847TIP3 H123604 9.546 1.802 21.503 0.1797 0.8945 -0.0392 37847TIP3 H223605 9.401 1.834 21.473 -0.1199 -0.6394 -0.2997 37848TIP3 OH223606 2.089 4.065 21.126 0.0787 -0.1242 0.4001 37848TIP3 H123607 2.077 4.118 21.205 0.3892 -0.3396 0.5939 37848TIP3 H223608 2.047 3.981 21.147 0.5409 -0.3327 0.5002 37849TIP3 OH223609 10.979 8.562 18.864 -0.1870 0.1670 0.2021 37849TIP3 H123610 11.044 8.557 18.794 -0.8225 1.5876 -0.5162 37849TIP3 H223611 10.899 8.525 18.827 -0.4661 0.7190 0.2449 37850TIP3 OH223612 8.520 6.022 1.982 0.4909 0.5491 -0.2386 37850TIP3 H123613 8.450 6.087 1.975 0.7263 0.6287 -2.4602 37850TIP3 H223614 8.600 6.073 1.987 0.6042 0.4490 -0.9526 37851TIP3 OH223615 3.979 1.308 20.125 0.3810 -0.0563 0.1965 37851TIP3 H123616 4.013 1.284 20.211 0.8205 -0.0938 0.0158 37851TIP3 H223617 3.933 1.391 20.139 -0.3421 -0.5156 0.6422 37852TIP3 OH223618 9.383 9.683 2.959 -0.5795 -0.3347 -0.2128 37852TIP3 H123619 9.405 9.595 2.989 -0.9328 -0.3734 -0.0631 37852TIP3 H223620 9.438 9.696 2.882 1.4096 0.3089 1.2456 37853TIP3 OH223621 1.871 7.467 20.703 -0.3230 -0.1090 0.1372 37853TIP3 H123622 1.831 7.523 20.769 -1.4345 -0.1467 -0.4906 37853TIP3 H223623 1.798 7.437 20.648 0.6379 0.5503 -1.5958 37854TIP3 OH223624 0.381 2.832 22.072 0.6258 -0.8264 0.1811 37854TIP3 H123625 0.316 2.899 22.092 1.1588 -1.0991 3.3405 37854TIP3 H223626 0.420 2.861 21.989 0.1058 2.1988 0.8735 37855TIP3 OH223627 0.487 1.806 21.493 -0.1351 -0.1316 -0.3956 37855TIP3 H123628 0.540 1.885 21.495 -0.0798 -0.1810 1.2133 37855TIP3 H223629 0.417 1.826 21.432 -1.0039 1.7671 1.1171 37856TIP3 OH223630 5.868 6.722 20.277 -0.4552 0.7093 -0.0769 37856TIP3 H123631 5.934 6.653 20.276 -1.8382 -0.7145 1.0487 37856TIP3 H223632 5.812 6.703 20.202 0.1471 1.6698 -0.7891 37857TIP3 OH223633 8.062 4.973 0.524 -0.7368 0.3549 -0.2026 37857TIP3 H123634 8.069 4.893 0.471 -1.2595 0.2134 -0.0629 37857TIP3 H223635 7.975 5.008 0.503 -0.0026 1.6241 -1.2880 37858TIP3 OH223636 2.629 10.253 22.056 0.1223 0.0495 0.2195 37858TIP3 H123637 2.699 10.199 22.092 0.1394 0.1086 0.2753 37858TIP3 H223638 2.659 10.277 21.969 -0.0411 -0.3214 0.0564 37859TIP3 OH223639 7.847 7.344 22.167 0.1879 -0.3732 0.1967 37859TIP3 H123640 7.930 7.303 22.142 -0.2034 -1.3125 0.3866 37859TIP3 H223641 7.781 7.275 22.155 -0.6882 0.5787 -0.6901 37860TIP3 OH223642 7.737 1.346 21.298 -0.2830 0.0210 0.0377 37860TIP3 H123643 7.645 1.330 21.316 -0.0740 -0.1749 1.0144 37860TIP3 H223644 7.780 1.336 21.383 0.4631 1.4475 -0.1326 37861TIP3 OH223645 9.003 4.608 19.332 -0.4100 0.4083 -0.1702 37861TIP3 H123646 8.955 4.571 19.406 -1.6858 0.4212 -0.9546 37861TIP3 H223647 8.936 4.619 19.264 0.6167 0.9564 -1.1140 37862TIP3 OH223648 6.779 1.688 22.064 0.0586 -0.3687 0.4967 37862TIP3 H123649 6.854 1.715 22.117 0.1884 -0.5283 0.3928 37862TIP3 H223650 6.785 1.743 21.986 -2.4438 2.9580 2.3466 37863TIP3 OH223651 5.016 2.735 2.213 0.2111 -0.6466 0.0490 37863TIP3 H123652 5.071 2.810 2.240 -0.6073 -0.0176 0.0007 37863TIP3 H223653 5.060 2.700 2.136 1.2002 -0.9009 0.7031 37864TIP3 OH223654 6.265 7.894 3.479 0.0882 0.1234 0.2605 37864TIP3 H123655 6.286 7.803 3.455 -0.1599 0.4580 -1.3991 37864TIP3 H223656 6.209 7.886 3.556 0.7161 -1.0935 0.6132 37865TIP3 OH223657 10.434 10.647 2.911 0.2226 -0.2661 -0.7941 37865TIP3 H123658 10.442 10.712 2.842 0.5631 0.3316 -0.2057 37865TIP3 H223659 10.372 10.583 2.877 -0.1316 0.3771 -1.3731 37866TIP3 OH223660 1.016 7.178 19.779 0.1500 0.1337 -0.4210 37866TIP3 H123661 1.062 7.259 19.758 1.2387 0.5347 2.9461 37866TIP3 H223662 1.062 7.111 19.728 1.4500 1.1852 -0.6893 37867TIP3 OH223663 1.479 3.677 20.469 -0.2801 -0.0900 0.1962 37867TIP3 H123664 1.396 3.649 20.431 -0.6811 -2.7949 2.6740 37867TIP3 H223665 1.545 3.649 20.406 -1.0682 -1.6499 0.0138 37868TIP3 OH223666 3.483 10.572 21.071 -0.1067 0.1667 0.9458 37868TIP3 H123667 3.520 10.584 20.984 -2.6314 0.8339 -0.1426 37868TIP3 H223668 3.532 10.499 21.109 1.7744 0.5773 -0.5810 37869TIP3 OH223669 1.972 8.420 19.528 -0.7987 0.0556 0.6082 37869TIP3 H123670 1.912 8.345 19.520 -1.8623 0.6839 2.0685 37869TIP3 H223671 2.053 8.390 19.487 -1.9578 -0.9894 -1.0663 37870TIP3 OH223672 9.819 4.347 21.344 -0.3655 -0.4025 0.6978 37870TIP3 H123673 9.797 4.437 21.320 -1.9702 -1.2489 -1.3460 37870TIP3 H223674 9.914 4.345 21.346 -0.2417 0.9276 -1.0989 37871TIP3 OH223675 10.653 0.256 0.922 -0.0269 0.3041 0.3154 37871TIP3 H123676 10.707 0.297 0.990 -0.9502 2.6075 -0.2663 37871TIP3 H223677 10.707 0.261 0.843 -0.1036 0.2786 0.2623 37872TIP3 OH223678 1.502 5.472 20.980 0.3866 0.3098 -0.2380 37872TIP3 H123679 1.497 5.415 21.057 -0.9499 2.0036 1.0310 37872TIP3 H223680 1.410 5.485 20.955 0.7745 0.3343 -1.7148 37873TIP3 OH223681 3.602 4.189 21.399 -0.0623 0.2628 0.1469 37873TIP3 H123682 3.545 4.247 21.348 0.9099 1.0419 -0.0785 37873TIP3 H223683 3.607 4.109 21.347 -0.4994 0.3986 -0.1114 37874TIP3 OH223684 8.267 9.936 2.975 -0.5498 0.3760 0.2873 37874TIP3 H123685 8.235 9.890 2.898 0.2988 0.9765 -0.4438 37874TIP3 H223686 8.353 9.970 2.949 -0.4599 0.9971 1.3314 37875TIP3 OH223687 1.389 7.490 18.689 -0.1829 0.1961 0.3433 37875TIP3 H123688 1.375 7.513 18.597 -1.3053 0.7461 0.6367 37875TIP3 H223689 1.465 7.432 18.688 -0.2109 0.1581 -0.9365 37876TIP3 OH223690 3.418 7.573 2.697 0.1244 -0.6796 -0.0085 37876TIP3 H123691 3.483 7.569 2.626 -0.7559 0.7943 -0.9657 37876TIP3 H223692 3.350 7.511 2.671 -0.1668 -0.1872 -0.4293 37877TIP3 OH223693 7.256 9.737 20.962 0.2434 0.6360 -0.7185 37877TIP3 H123694 7.273 9.644 20.949 -2.9088 0.0107 -1.2119 37877TIP3 H223695 7.202 9.741 21.041 0.5032 2.0721 -0.5828 37878TIP3 OH223696 10.678 1.688 20.564 0.4203 0.1479 -0.5031 37878TIP3 H123697 10.773 1.683 20.564 0.6087 2.1328 1.1653 37878TIP3 H223698 10.658 1.758 20.502 -0.2146 -2.0093 -2.9010 37879TIP3 OH223699 7.280 3.397 21.204 -0.1373 -0.3951 -0.2705 37879TIP3 H123700 7.358 3.450 21.220 -1.1778 0.9547 0.5720 37879TIP3 H223701 7.243 3.383 21.292 -0.4668 -1.6339 -0.5881 37880TIP3 OH223702 1.637 11.429 22.373 -0.7046 -0.0669 0.1900 37880TIP3 H123703 1.588 11.497 22.327 1.0691 -0.4505 -2.5188 37880TIP3 H223704 1.611 11.348 22.330 1.1464 -0.4278 -0.3509 37881TIP3 OH223705 3.513 7.132 19.599 -0.1452 0.6042 -0.1725 37881TIP3 H123706 3.453 7.201 19.571 -1.7323 -0.3897 0.6592 37881TIP3 H223707 3.458 7.054 19.609 1.7675 -1.1109 -2.1199 37882TIP3 OH223708 7.145 11.133 20.265 0.2046 0.4531 -0.2710 37882TIP3 H123709 7.124 11.129 20.171 -0.3716 -1.8615 -0.1086 37882TIP3 H223710 7.207 11.061 20.278 -0.4742 0.1190 1.2960 37883TIP3 OH223711 7.199 6.617 21.192 -1.5297 -0.5079 0.1904 37883TIP3 H123712 7.267 6.574 21.141 0.1549 2.4154 -0.2494 37883TIP3 H223713 7.124 6.557 21.187 -0.7926 -1.3903 -3.8959 37884TIP3 OH223714 0.833 3.379 1.245 0.2821 -0.1566 0.2384 37884TIP3 H123715 0.876 3.457 1.210 -1.2517 0.1133 -1.2080 37884TIP3 H223716 0.837 3.315 1.173 0.2313 -0.8945 0.8764 37885TIP3 OH223717 6.798 8.565 2.286 -0.1297 0.4630 -0.0566 37885TIP3 H123718 6.823 8.627 2.217 -0.1564 -0.4383 -0.9112 37885TIP3 H223719 6.702 8.569 2.287 -0.1992 -0.5272 -1.0612 37886TIP3 OH223720 6.138 10.740 21.091 0.4500 0.3202 -0.0547 37886TIP3 H123721 6.103 10.696 21.169 1.2990 -4.2844 -1.9261 37886TIP3 H223722 6.217 10.783 21.122 0.5837 -1.0811 1.7639 37887TIP3 OH223723 9.343 8.161 1.520 0.6501 0.6496 -0.8392 37887TIP3 H123724 9.264 8.125 1.481 -0.0211 0.3205 0.7160 37887TIP3 H223725 9.395 8.193 1.446 0.6204 -2.1770 -2.1941 37888TIP3 OH223726 10.076 8.884 21.239 0.2757 -0.3521 0.4575 37888TIP3 H123727 10.132 8.885 21.317 0.9745 -1.6008 -0.0039 37888TIP3 H223728 10.137 8.894 21.165 -0.3258 0.3090 0.0424 37889TIP3 OH223729 1.160 4.338 1.402 -0.0963 0.2697 0.3019 37889TIP3 H123730 1.232 4.381 1.357 0.7128 -0.3282 1.0071 37889TIP3 H223731 1.194 4.318 1.489 -1.5560 1.2128 1.1425 37890TIP3 OH223732 10.270 4.208 2.536 -0.4888 -0.3159 -0.4164 37890TIP3 H123733 10.287 4.300 2.518 0.4495 -0.4624 -0.2934 37890TIP3 H223734 10.187 4.208 2.585 -0.3878 0.4713 -0.2383 37891TIP3 OH223735 0.174 8.587 0.641 -0.1348 0.3116 -0.1394 37891TIP3 H123736 0.089 8.628 0.627 0.1079 0.9274 0.1291 37891TIP3 H223737 0.231 8.626 0.576 0.0872 0.3588 0.0808 37892TIP3 OH223738 9.453 2.648 19.149 -0.2417 -0.4477 -0.0372 37892TIP3 H123739 9.492 2.691 19.073 -0.8051 -0.5478 -0.3896 37892TIP3 H223740 9.368 2.617 19.118 0.2721 -2.1003 0.0965 37893TIP3 OH223741 1.624 8.616 22.392 0.7605 -0.5737 -0.3091 37893TIP3 H123742 1.654 8.658 22.312 0.3506 0.6073 0.1331 37893TIP3 H223743 1.552 8.559 22.365 -0.1238 0.6676 -0.6496 37894TIP3 OH223744 0.593 4.993 22.204 -0.0131 0.6005 0.0582 37894TIP3 H123745 0.646 5.035 22.136 1.3536 1.0406 1.3348 37894TIP3 H223746 0.655 4.975 22.275 -0.9327 -1.9310 0.2981 37895TIP3 OH223747 10.541 11.352 4.383 0.6304 -0.3366 -0.7415 37895TIP3 H123748 10.629 11.371 4.415 0.8434 1.1727 -2.0967 37895TIP3 H223749 10.554 11.324 4.292 -0.3215 0.7578 -1.2472 37896TIP3 OH223750 5.742 7.765 20.504 0.0888 -0.1437 -0.2328 37896TIP3 H123751 5.837 7.775 20.493 -0.0336 0.3273 -0.9191 37896TIP3 H223752 5.720 7.687 20.454 -0.0197 0.2879 -0.8713 37897TIP3 OH223753 10.215 7.344 20.467 -0.1419 -0.0610 0.2026 37897TIP3 H123754 10.299 7.365 20.427 0.2689 -0.7207 0.7010 37897TIP3 H223755 10.168 7.427 20.469 2.1187 1.3928 3.7290 37898TIP3 OH223756 5.398 5.206 22.047 0.4454 -0.1790 0.5013 37898TIP3 H123757 5.342 5.214 22.124 -0.0631 3.4722 -0.1034 37898TIP3 H223758 5.338 5.205 21.973 1.0473 -0.3942 0.0068 37899TIP3 OH223759 8.842 8.825 19.950 -0.1206 0.9817 -0.0416 37899TIP3 H123760 8.927 8.810 19.907 -0.1525 1.5735 -0.3304 37899TIP3 H223761 8.860 8.893 20.014 0.2047 -0.7597 1.8095 37900TIP3 OH223762 9.253 10.096 22.096 -0.4330 0.0925 0.4721 37900TIP3 H123763 9.220 10.133 22.178 -1.6225 -1.0901 0.5518 37900TIP3 H223764 9.341 10.067 22.118 0.3706 2.3576 0.5400 37901TIP3 OH223765 5.032 4.462 20.629 -0.6301 -0.1289 -0.0924 37901TIP3 H123766 4.993 4.382 20.663 1.3943 -1.0124 0.3308 37901TIP3 H223767 4.969 4.495 20.566 -1.2023 -2.4790 -0.8424 37902TIP3 OH223768 0.610 5.756 21.544 -0.3783 -0.7588 -0.2491 37902TIP3 H123769 0.663 5.833 21.523 3.9463 -3.5094 -0.5879 37902TIP3 H223770 0.614 5.750 21.640 -1.0056 -0.4257 -0.1960 37903TIP3 OH223771 11.469 0.942 1.566 0.2524 -0.3432 0.0519 37903TIP3 H123772 11.479 0.964 1.659 0.9407 0.4950 -0.2022 37903TIP3 H223773 11.427 0.856 1.566 0.8664 -0.6663 1.1434 37904TIP3 OH223774 9.286 9.942 21.868 -0.1779 0.4436 -0.4179 37904TIP3 H123775 9.266 9.989 21.948 0.4221 -1.2691 0.7890 37904TIP3 H223776 9.217 9.968 21.807 -1.7312 0.4025 1.2333 37905TIP3 OH223777 5.773 4.771 19.402 0.9592 0.6342 -0.1288 37905TIP3 H123778 5.800 4.835 19.468 2.1692 0.8401 -0.7978 37905TIP3 H223779 5.853 4.750 19.355 0.6542 -1.5507 0.2193 37906TIP3 OH223780 2.441 8.096 2.729 0.2669 -0.2696 0.7367 37906TIP3 H123781 2.488 8.028 2.776 1.0086 -0.1516 0.1706 37906TIP3 H223782 2.442 8.069 2.637 -1.5447 -0.7118 0.8149 37907TIP3 OH223783 1.609 10.981 2.911 -0.3060 0.6333 0.0811 37907TIP3 H123784 1.576 10.950 2.995 -0.5057 1.9385 0.5000 37907TIP3 H223785 1.542 11.042 2.880 1.2866 2.7708 0.5887 37908TIP3 OH223786 7.734 6.397 20.097 0.1156 -0.3712 0.0266 37908TIP3 H123787 7.776 6.413 20.012 -1.4870 0.0769 -0.7116 37908TIP3 H223788 7.731 6.482 20.139 -1.4120 -0.0895 -0.5945 37909TIP3 OH223789 6.088 9.226 2.159 0.2830 0.1648 0.3145 37909TIP3 H123790 6.093 9.131 2.147 0.7487 0.1590 0.5317 37909TIP3 H223791 5.997 9.242 2.185 0.6807 -0.4532 2.2532 37910TIP3 OH223792 8.980 7.428 18.638 0.2563 0.1687 -0.3961 37910TIP3 H123793 8.908 7.463 18.692 1.1906 1.7563 -0.1052 37910TIP3 H223794 8.940 7.358 18.587 -1.3831 0.6795 0.1216 37911TIP3 OH223795 1.164 0.439 0.820 0.3848 0.0980 -0.2972 37911TIP3 H123796 1.217 0.402 0.891 -1.1305 0.8150 1.2783 37911TIP3 H223797 1.139 0.526 0.852 -0.6556 0.2843 -1.5516 37912TIP3 OH223798 1.898 7.591 0.969 -0.5759 -0.1993 -0.4073 37912TIP3 H123799 1.809 7.623 0.950 -0.8613 -0.9136 -0.3092 37912TIP3 H223800 1.953 7.669 0.963 -1.2084 0.2522 -0.4843 37913TIP3 OH223801 9.055 2.095 19.576 0.2392 0.0873 0.3013 37913TIP3 H123802 9.075 2.128 19.664 2.4240 -2.4562 0.8938 37913TIP3 H223803 9.130 2.122 19.524 -1.0477 1.5789 -0.8669 37914TIP3 OH223804 3.571 3.788 19.144 0.2355 -0.2875 -0.0162 37914TIP3 H123805 3.663 3.780 19.170 0.9590 1.8408 -1.5977 37914TIP3 H223806 3.563 3.733 19.066 0.3723 0.0498 -0.2734 37915TIP3 OH223807 7.369 7.307 21.376 0.6815 -0.3465 0.4595 37915TIP3 H123808 7.331 7.372 21.435 -0.5172 -1.0104 0.4319 37915TIP3 H223809 7.462 7.332 21.370 0.4678 0.7102 1.2974 37916TIP3 OH223810 3.308 7.230 19.860 -0.6199 -0.4778 -0.1148 37916TIP3 H123811 3.231 7.265 19.815 1.1648 0.3406 -2.8137 37916TIP3 H223812 3.288 7.137 19.873 -1.2040 -0.8704 -3.0308 37917TIP3 OH223813 1.328 6.236 18.918 0.3778 -0.4623 0.1413 37917TIP3 H123814 1.372 6.240 18.832 -0.3372 -0.7796 -0.2430 37917TIP3 H223815 1.357 6.316 18.962 2.5799 -1.4018 0.5138 37918TIP3 OH223816 10.498 6.194 19.410 0.2235 0.0544 0.1197 37918TIP3 H123817 10.422 6.244 19.439 0.6077 0.2867 0.7531 37918TIP3 H223818 10.469 6.150 19.330 -0.2110 1.0831 -0.3055 37919TIP3 OH223819 7.823 5.229 21.311 -0.4179 0.2249 -0.0014 37919TIP3 H123820 7.849 5.265 21.226 1.5466 0.0166 0.4841 37919TIP3 H223821 7.838 5.135 21.303 -0.4846 0.1709 0.5028 37920TIP3 OH223822 8.027 4.996 22.415 0.2120 -0.4022 -0.1561 37920TIP3 H123823 8.017 4.933 22.344 -0.3682 -0.3324 -0.1379 37920TIP3 H223824 7.959 4.972 22.478 0.9077 -0.6561 0.5189 37921TIP3 OH223825 8.618 0.080 0.201 -0.3036 -0.2576 0.0911 37921TIP3 H123826 8.661 0.059 0.118 0.1345 -0.7674 0.4439 37921TIP3 H223827 8.688 0.077 0.266 -0.6215 0.2735 0.4652 37922TIP3 OH223828 9.878 11.166 2.116 0.5980 0.0441 -0.4627 37922TIP3 H123829 9.957 11.180 2.168 0.0872 0.2531 0.2705 37922TIP3 H223830 9.806 11.199 2.171 -0.1233 -1.1427 -0.6444 37923TIP3 OH223831 5.899 0.723 19.543 -0.1273 -0.1720 0.1328 37923TIP3 H123832 5.857 0.643 19.573 0.0994 -0.0858 0.6825 37923TIP3 H223833 5.981 0.727 19.591 1.5671 -1.4235 -2.4056 37924TIP3 OH223834 8.504 7.755 21.704 -0.2934 -0.3030 -0.6386 37924TIP3 H123835 8.434 7.760 21.769 0.9637 1.9087 0.6513 37924TIP3 H223836 8.561 7.684 21.735 -0.8192 -0.6813 -0.5261 37925TIP3 OH223837 10.852 11.190 20.934 0.4389 0.2835 -1.0586 37925TIP3 H123838 10.875 11.118 20.992 1.6535 3.1159 2.4229 37925TIP3 H223839 10.931 11.204 20.881 2.4639 2.1761 2.0892 37926TIP3 OH223840 8.499 4.442 1.285 -0.0261 0.1100 0.1828 37926TIP3 H123841 8.510 4.477 1.374 -0.6711 -0.3865 0.4698 37926TIP3 H223842 8.557 4.495 1.231 -0.9649 1.6240 0.5939 37927TIP3 OH223843 4.776 1.018 3.221 -0.1787 -0.1445 0.3454 37927TIP3 H123844 4.871 1.026 3.232 -0.1617 1.1571 -0.5167 37927TIP3 H223845 4.742 1.106 3.239 -1.0635 -0.2285 -0.8059 37928TIP3 OH223846 9.527 11.078 20.107 0.4976 0.0920 -0.0964 37928TIP3 H123847 9.535 11.173 20.104 0.4984 0.0845 -0.4324 37928TIP3 H223848 9.615 11.047 20.130 0.2062 0.2174 1.2380 37929TIP3 OH223849 2.990 4.238 21.462 -0.7643 -0.8590 0.0337 37929TIP3 H123850 2.992 4.285 21.379 -0.9250 -1.8471 -0.5366 37929TIP3 H223851 2.953 4.153 21.441 0.0981 -1.4816 0.9344 37930TIP3 OH223852 3.695 3.813 0.917 0.6567 0.5507 0.1968 37930TIP3 H123853 3.718 3.750 0.848 -1.4372 1.0866 -1.0969 37930TIP3 H223854 3.736 3.895 0.889 -0.5378 0.8713 -0.6989 37931TIP3 OH223855 2.352 11.045 19.034 0.1919 -0.8164 0.0430 37931TIP3 H123856 2.410 10.980 19.073 0.6486 -0.0004 0.7473 37931TIP3 H223857 2.267 11.001 19.028 0.3200 -1.2493 1.1648 37932TIP3 OH223858 6.338 2.557 21.667 -0.1244 -0.1265 -0.0768 37932TIP3 H123859 6.370 2.621 21.730 -1.6717 1.0111 -0.3582 37932TIP3 H223860 6.360 2.595 21.581 -1.5945 0.4072 -0.2605 37933TIP3 OH223861 0.650 0.105 2.431 0.0157 -0.3429 -0.0574 37933TIP3 H123862 0.573 0.085 2.484 1.4139 -3.4922 1.0177 37933TIP3 H223863 0.716 0.041 2.458 2.3139 0.7865 -2.4723 37934TIP3 OH223864 6.958 10.546 3.221 -0.7204 -0.6392 -0.5079 37934TIP3 H123865 7.021 10.611 3.252 -0.5821 -0.9258 -0.1782 37934TIP3 H223866 6.997 10.511 3.141 0.1035 -1.6339 0.3047 37935TIP3 OH223867 3.230 9.270 3.314 -0.3549 -0.1618 -0.1083 37935TIP3 H123868 3.240 9.208 3.241 -1.4280 -1.7138 1.0051 37935TIP3 H223869 3.206 9.215 3.389 0.4917 1.4149 1.3863 37936TIP3 OH223870 7.929 7.181 19.931 0.4671 0.0549 -0.0922 37936TIP3 H123871 7.950 7.252 19.870 0.4465 -0.4291 -0.6683 37936TIP3 H223872 7.927 7.224 20.017 0.1416 0.8143 -0.4657 37937TIP3 OH223873 3.447 3.226 2.493 0.0467 -0.1389 0.2593 37937TIP3 H123874 3.474 3.318 2.494 -1.3427 0.2894 0.2023 37937TIP3 H223875 3.489 3.190 2.415 0.0273 0.6329 -0.1216 37938TIP3 OH223876 0.270 11.049 19.756 0.7678 -0.4059 0.1382 37938TIP3 H123877 0.203 11.063 19.689 3.3321 0.8109 -2.3797 37938TIP3 H223878 0.300 10.960 19.742 1.0448 -0.2769 -0.0937 37939TIP3 OH223879 11.557 3.940 2.419 -0.0733 -0.2588 -0.4340 37939TIP3 H123880 11.473 3.962 2.458 0.7235 2.4196 0.0053 37939TIP3 H223881 11.613 3.919 2.494 -0.1534 -1.3170 -0.6654 37940TIP3 OH223882 8.675 4.793 21.294 0.0307 0.3528 -0.4707 37940TIP3 H123883 8.674 4.780 21.389 0.4079 0.3020 -0.4695 37940TIP3 H223884 8.603 4.854 21.277 0.7861 1.4095 0.0097 37941TIP3 OH223885 11.334 5.425 20.022 -0.1330 -0.4105 0.0487 37941TIP3 H123886 11.310 5.461 20.107 0.0800 -2.0338 0.8373 37941TIP3 H223887 11.430 5.427 20.021 0.1168 -4.0766 1.6474 37942TIP3 OH223888 0.128 6.878 2.142 0.2509 0.8517 0.4672 37942TIP3 H123889 0.108 6.798 2.191 -1.5541 1.7108 1.1828 37942TIP3 H223890 0.210 6.857 2.095 -0.2748 -1.4658 0.4741 37943TIP3 OH223891 10.209 6.570 21.417 -0.6280 -0.4095 0.8133 37943TIP3 H123892 10.280 6.539 21.474 3.1141 -0.8169 -3.4313 37943TIP3 H223893 10.223 6.665 21.411 1.2507 -0.7319 -1.6998 37944TIP3 OH223894 2.087 0.969 1.044 -0.1706 -0.1763 0.5659 37944TIP3 H123895 2.104 0.942 0.954 -0.5479 2.4860 -0.3934 37944TIP3 H223896 1.996 0.996 1.044 -0.6588 -1.6172 2.2153 37945TIP3 OH223897 9.914 7.485 20.390 0.6480 0.0474 -0.2462 37945TIP3 H123898 9.887 7.569 20.426 2.4746 0.1355 1.0989 37945TIP3 H223899 9.832 7.437 20.378 -0.3107 1.3473 0.7223 37946TIP3 OH223900 2.638 8.460 2.302 0.1417 -0.0760 0.1255 37946TIP3 H123901 2.720 8.510 2.308 -0.4412 1.3075 -2.0764 37946TIP3 H223902 2.570 8.527 2.296 -0.9421 -1.1763 -0.2774 37947TIP3 OH223903 3.501 10.832 1.028 -0.1504 -0.1452 -0.0301 37947TIP3 H123904 3.491 10.839 0.933 -2.5123 0.3269 0.1932 37947TIP3 H223905 3.540 10.746 1.041 3.9340 1.2409 -1.5345 37948TIP3 OH223906 9.673 10.592 21.744 -0.3254 -0.1727 0.2589 37948TIP3 H123907 9.666 10.621 21.653 -1.5790 0.0301 0.4089 37948TIP3 H223908 9.752 10.635 21.776 0.4046 -0.6172 -0.8600 37949TIP3 OH223909 11.382 3.339 2.563 -0.4968 0.0206 0.1705 37949TIP3 H123910 11.357 3.314 2.651 -1.8009 -1.7642 -0.6412 37949TIP3 H223911 11.477 3.322 2.560 -0.6422 -1.0722 0.8888 37950TIP3 OH223912 8.380 5.652 21.337 -0.1516 -0.0671 0.3380 37950TIP3 H123913 8.292 5.685 21.357 -1.1941 -1.4151 -1.6475 37950TIP3 H223914 8.416 5.627 21.422 -1.9052 0.0073 1.1447 37951TIP3 OH223915 10.847 8.738 1.641 -0.3302 0.4672 -0.1354 37951TIP3 H123916 10.809 8.823 1.665 -0.6322 -0.0449 1.2873 37951TIP3 H223917 10.812 8.677 1.706 0.8683 -0.5079 -0.3692 37952TIP3 OH223918 6.239 4.877 1.525 0.6962 0.3219 -0.2734 37952TIP3 H123919 6.279 4.947 1.474 -0.4974 0.2716 -1.3219 37952TIP3 H223920 6.229 4.805 1.463 1.0277 -0.4475 0.5481 37953TIP3 OH223921 8.756 9.417 21.603 -0.0339 0.4278 0.5900 37953TIP3 H123922 8.720 9.478 21.667 0.4983 -0.3214 1.6235 37953TIP3 H223923 8.703 9.337 21.613 0.1624 0.2459 0.2140 37954TIP3 OH223924 8.765 3.546 19.219 0.2125 0.4436 0.6889 37954TIP3 H123925 8.745 3.456 19.243 -0.8136 0.3769 -0.3193 37954TIP3 H223926 8.733 3.598 19.292 -1.1689 0.1231 0.3428 37955TIP3 OH223927 8.873 2.282 2.566 -0.8669 -0.2555 -0.2534 37955TIP3 H123928 8.861 2.374 2.542 -3.4040 -0.4415 0.0091 37955TIP3 H223929 8.916 2.242 2.491 0.3255 1.1352 -0.3466 37956TIP3 OH223930 0.406 5.565 19.594 0.3295 0.3435 -0.0576 37956TIP3 H123931 0.464 5.495 19.624 0.2152 -0.4829 -1.6468 37956TIP3 H223932 0.463 5.642 19.587 1.5266 -0.6316 -2.3537 37957TIP3 OH223933 11.139 5.667 20.072 0.0086 0.0443 -0.1650 37957TIP3 H123934 11.220 5.626 20.042 0.1818 -0.0795 0.4628 37957TIP3 H223935 11.084 5.673 19.993 -0.0382 -1.4161 -0.2683 37958TIP3 OH223936 0.034 6.177 2.536 -0.3457 -0.3560 0.2931 37958TIP3 H123937 -0.009 6.201 2.618 -0.0650 0.6941 0.1474 37958TIP3 H223938 0.049 6.083 2.543 0.4858 -0.1448 1.8435 37959TIP3 OH223939 9.776 0.650 1.437 -0.6059 -0.0753 -0.2419 37959TIP3 H123940 9.842 0.584 1.416 -0.0334 0.7808 -1.2614 37959TIP3 H223941 9.706 0.601 1.480 0.7899 -0.9809 1.1512 37960TIP3 OH223942 8.770 3.423 20.744 0.1885 0.5334 -0.3291 37960TIP3 H123943 8.856 3.459 20.765 -1.2810 3.0999 1.8755 37960TIP3 H223944 8.728 3.411 20.829 -1.6771 -0.6838 -1.3571 37961TIP3 OH223945 1.771 4.833 1.335 -0.5401 0.1829 0.2875 37961TIP3 H123946 1.763 4.785 1.252 0.8280 -3.2387 1.9348 37961TIP3 H223947 1.689 4.815 1.380 -1.1032 1.6811 -0.0922 37962TIP3 OH223948 3.754 4.085 2.087 0.5911 -0.5962 -0.2030 37962TIP3 H123949 3.741 4.173 2.050 -4.0489 -0.9034 0.0628 37962TIP3 H223950 3.722 4.092 2.177 0.1805 -2.5166 -0.1563 37963TIP3 OH223951 5.869 0.563 1.918 0.0529 0.6082 0.0280 37963TIP3 H123952 5.836 0.485 1.962 0.0148 1.3678 1.4030 37963TIP3 H223953 5.956 0.538 1.886 -1.1426 -0.9223 -2.2671 37964TIP3 OH223954 4.102 5.043 20.536 0.2642 0.1431 0.1069 37964TIP3 H123955 4.064 4.955 20.536 -1.9291 1.0220 0.2411 37964TIP3 H223956 4.113 5.064 20.629 2.2260 -0.5304 0.0576 37965TIP3 OH223957 8.467 5.456 3.507 -0.0530 -0.3819 0.0367 37965TIP3 H123958 8.395 5.504 3.467 -0.0921 -0.5435 -0.0838 37965TIP3 H223959 8.546 5.499 3.473 -0.0728 -0.9789 -0.7804 37966TIP3 OH223960 7.683 1.618 20.627 -0.3553 -1.0154 -0.3524 37966TIP3 H123961 7.607 1.665 20.592 -1.1759 -1.3990 0.8346 37966TIP3 H223962 7.736 1.597 20.550 -0.4292 1.0019 -0.9980 37967TIP3 OH223963 8.503 1.909 2.884 -0.1775 -0.4082 0.0848 37967TIP3 H123964 8.493 1.961 2.804 2.4494 -0.3844 -0.2892 37967TIP3 H223965 8.524 1.973 2.952 1.3421 -0.7839 -0.0124 37968TIP3 OH223966 6.707 3.917 0.619 0.4262 0.1320 0.2524 37968TIP3 H123967 6.691 3.922 0.714 0.5926 1.3786 0.2370 37968TIP3 H223968 6.798 3.890 0.611 1.5358 3.2619 0.5778 37969TIP3 OH223969 0.517 4.561 2.177 0.2020 0.4088 -0.2129 37969TIP3 H123970 0.604 4.532 2.203 0.0196 0.3524 0.3520 37969TIP3 H223971 0.468 4.566 2.259 0.2835 2.5388 -0.2411 37970TIP3 OH223972 0.499 10.481 2.705 -0.3951 -0.4066 -0.5428 37970TIP3 H123973 0.562 10.503 2.635 -1.3055 -0.1079 -1.2825 37970TIP3 H223974 0.512 10.549 2.771 -0.0386 -0.2608 -0.7583 37971TIP3 OH223975 9.374 8.782 3.253 0.2370 0.4737 0.4107 37971TIP3 H123976 9.366 8.702 3.304 0.9585 0.7249 0.9307 37971TIP3 H223977 9.284 8.806 3.231 0.0084 -0.4503 0.2814 37972TIP3 OH223978 2.955 4.126 20.618 0.2428 -0.0606 -0.1608 37972TIP3 H123979 2.903 4.153 20.542 0.1488 -1.2117 -0.5200 37972TIP3 H223980 3.043 4.111 20.582 0.5570 0.7567 0.2330 37973TIP3 OH223981 10.304 3.970 0.221 0.2891 -0.2078 -0.0421 37973TIP3 H123982 10.381 3.972 0.277 -0.2992 -0.8995 0.7994 37973TIP3 H223983 10.284 4.063 0.204 2.5003 0.0044 -1.9924 37974TIP3 OH223984 4.965 6.076 1.699 -0.6737 -0.0235 0.3486 37974TIP3 H123985 4.915 6.003 1.663 -1.3273 1.2545 -1.5332 37974TIP3 H223986 4.938 6.151 1.646 0.7826 1.3748 1.4881 37975TIP3 OH223987 6.666 7.843 20.334 0.1863 0.5901 0.2511 37975TIP3 H123988 6.700 7.768 20.382 2.2301 1.3502 0.1081 37975TIP3 H223989 6.664 7.815 20.243 0.6668 0.5962 0.2351 37976TIP3 OH223990 5.258 5.641 21.987 0.1932 -0.2720 -0.3590 37976TIP3 H123991 5.202 5.710 21.951 0.3811 -0.2809 -0.6678 37976TIP3 H223992 5.268 5.664 22.080 0.0647 -0.0154 -0.4082 37977TIP3 OH223993 11.185 6.295 22.001 0.3398 0.1145 0.3266 37977TIP3 H123994 11.116 6.255 21.949 0.8551 2.1526 -2.1502 37977TIP3 H223995 11.266 6.254 21.969 0.5452 0.3361 0.5583 37978TIP3 OH223996 1.019 9.832 2.515 0.7437 -0.1150 0.2134 37978TIP3 H123997 0.974 9.893 2.574 2.1804 0.8014 0.4082 37978TIP3 H223998 0.961 9.827 2.438 -1.1686 -1.3427 1.6285 37979TIP3 OH223999 6.112 9.558 19.696 0.0806 -0.1422 -0.7945 37979TIP3 H124000 6.135 9.645 19.729 1.3032 -0.2189 -1.4102 37979TIP3 H224001 6.195 9.519 19.671 -0.5988 -0.9505 -1.8590 37980TIP3 OH224002 8.565 4.972 20.552 0.9794 -0.0523 -0.2545 37980TIP3 H124003 8.500 5.035 20.583 -0.2130 -1.7637 0.9695 37980TIP3 H224004 8.552 4.969 20.457 0.2733 0.6910 -0.1926 37981TIP3 OH224005 2.193 11.153 20.959 -0.3000 0.4557 0.5899 37981TIP3 H124006 2.139 11.232 20.960 0.4725 0.9877 1.3665 37981TIP3 H224007 2.282 11.184 20.942 0.0027 -0.2498 0.8473 37982TIP3 OH224008 10.335 6.591 2.079 0.1157 0.3709 -0.3587 37982TIP3 H124009 10.247 6.570 2.047 0.1694 0.4190 -0.5374 37982TIP3 H224010 10.339 6.552 2.166 -0.4605 1.2541 0.0823 37983TIP3 OH224011 6.690 7.856 0.344 0.8231 -0.5031 -0.2153 37983TIP3 H124012 6.743 7.856 0.424 -0.4538 -1.0353 0.6631 37983TIP3 H224013 6.616 7.913 0.363 0.0853 -1.2575 -0.7226 37984TIP3 OH224014 4.373 3.958 20.460 0.3926 -0.1404 -0.1629 37984TIP3 H124015 4.386 4.051 20.440 -1.3148 0.3412 0.7159 37984TIP3 H224016 4.423 3.912 20.393 -0.8089 1.3857 -2.2303 37985TIP3 OH224017 0.707 6.868 21.997 0.3788 0.5071 -0.9379 37985TIP3 H124018 0.621 6.865 21.956 0.3043 -2.5304 -0.7801 37985TIP3 H224019 0.766 6.893 21.926 -0.4925 1.7760 -1.2543 37986TIP3 OH224020 1.513 8.479 21.527 0.1641 0.2183 -0.0168 37986TIP3 H124021 1.439 8.438 21.480 -0.1056 0.2314 0.3938 37986TIP3 H224022 1.513 8.570 21.495 0.9906 -0.1751 -1.2056 37987TIP3 OH224023 2.160 0.047 0.793 -0.5016 0.1290 -0.6114 37987TIP3 H124024 2.212 0.023 0.717 -1.3761 -0.1835 -1.1284 37987TIP3 H224025 2.154 0.143 0.788 1.3302 0.3316 0.3485 37988TIP3 OH224026 1.581 1.035 1.686 0.1201 -0.2301 0.3376 37988TIP3 H124027 1.647 1.085 1.733 0.7852 0.2829 -1.0737 37988TIP3 H224028 1.511 1.022 1.749 0.4849 1.3972 1.1338 37989TIP3 OH224029 8.354 9.080 1.848 -0.1099 0.7779 0.1013 37989TIP3 H124030 8.284 9.020 1.822 -0.8775 2.3512 -1.7274 37989TIP3 H224031 8.434 9.029 1.840 -0.8293 -0.3084 -0.3519 37990TIP3 OH224032 9.669 9.914 0.613 -0.3468 0.0023 -0.0757 37990TIP3 H124033 9.651 9.958 0.697 0.3232 -0.4410 0.3122 37990TIP3 H224034 9.742 9.856 0.632 0.1870 0.3104 -1.1144 37991TIP3 OH224035 2.900 7.243 1.338 0.4983 0.5594 0.1898 37991TIP3 H124036 2.827 7.216 1.394 1.0105 1.8094 1.5325 37991TIP3 H224037 2.915 7.335 1.360 2.1680 0.4721 -0.3894 37992TIP3 OH224038 10.961 0.261 1.964 -0.2513 0.1463 -0.1098 37992TIP3 H124039 10.873 0.281 1.931 -0.2377 0.9339 0.3134 37992TIP3 H224040 10.946 0.219 2.048 -0.2250 0.4204 0.0339 37993TIP3 OH224041 2.371 6.612 18.844 0.4749 0.2462 -0.3912 37993TIP3 H124042 2.421 6.554 18.788 -0.4350 -1.0303 0.0761 37993TIP3 H224043 2.299 6.642 18.789 0.5397 0.3581 -0.4152 37994TIP3 OH224044 4.086 7.640 20.500 0.2862 0.6023 0.5357 37994TIP3 H124045 4.039 7.593 20.568 -1.3452 0.4575 -0.6316 37994TIP3 H224046 4.140 7.573 20.458 -1.8110 -0.2891 -0.9346 37995TIP3 OH224047 7.495 11.176 20.990 -0.1413 0.4634 0.3568 37995TIP3 H124048 7.520 11.260 20.951 0.9311 0.4813 1.0476 37995TIP3 H224049 7.503 11.190 21.084 -1.0809 -0.0816 0.5333 37996TIP3 OH224050 8.462 9.435 1.068 -0.5708 -0.2613 -0.4933 37996TIP3 H124051 8.491 9.368 1.007 0.1800 0.6482 -1.1726 37996TIP3 H224052 8.496 9.407 1.153 -0.6142 -0.9360 -0.6958 37997TIP3 OH224053 9.387 6.402 20.862 0.1371 -0.0514 -0.0252 37997TIP3 H124054 9.414 6.328 20.916 2.7078 1.6705 1.2643 37997TIP3 H224055 9.449 6.402 20.789 -0.8335 -0.0297 -0.8726 37998TIP3 OH224056 4.915 8.207 19.895 0.0210 -0.1772 -0.2046 37998TIP3 H124057 4.910 8.232 19.988 0.5519 0.3410 -0.3065 37998TIP3 H224058 4.912 8.112 19.896 -0.0164 -0.1770 0.3429 37999TIP3 OH224059 3.277 0.111 1.407 -0.2470 0.3424 0.3570 37999TIP3 H124060 3.332 0.040 1.442 -0.0945 0.6959 0.8428 37999TIP3 H224061 3.311 0.190 1.449 -1.6898 0.4665 1.3244 38000TIP3 OH224062 5.850 6.426 21.662 0.7472 -0.9761 -0.2179 38000TIP3 H124063 5.938 6.443 21.629 -0.1106 1.1578 -1.6319 38000TIP3 H224064 5.855 6.339 21.701 2.8260 -2.0423 -2.6140 38001TIP3 OH224065 9.296 11.015 21.913 0.5394 -0.0492 -0.6714 38001TIP3 H124066 9.327 11.092 21.961 0.2555 0.8320 -1.8587 38001TIP3 H224067 9.344 10.941 21.952 0.8054 0.7171 0.4897 38002TIP3 OH224068 6.383 7.507 20.022 0.2778 0.0940 0.0966 38002TIP3 H124069 6.291 7.531 20.012 0.4120 1.5833 1.8434 38002TIP3 H224070 6.401 7.518 20.115 2.7581 1.9789 -0.4790 38003TIP3 OH224071 4.176 6.654 2.277 -0.9565 -0.4377 0.4181 38003TIP3 H124072 4.158 6.635 2.185 0.8896 0.2078 -0.1202 38003TIP3 H224073 4.207 6.744 2.277 1.1196 -1.0783 1.3286 38004TIP3 OH224074 3.974 4.952 2.017 0.3250 -0.1462 -0.0561 38004TIP3 H124075 3.891 4.997 2.000 0.2876 0.2239 1.0245 38004TIP3 H224076 3.948 4.866 2.050 0.3666 -0.1064 0.0825 38005TIP3 OH224077 0.030 1.511 0.776 0.6347 -0.4917 0.3125 38005TIP3 H124078 0.119 1.495 0.743 1.2090 -0.4993 1.7964 38005TIP3 H224079 0.028 1.604 0.797 0.6972 -0.7145 1.3733 38006TIP3 OH224080 10.010 6.931 19.662 0.7085 -0.2577 0.1669 38006TIP3 H124081 10.046 6.881 19.735 0.4802 -0.2531 0.2818 38006TIP3 H224082 10.037 7.022 19.679 2.7963 -0.5796 -1.0361 38007TIP3 OH224083 4.618 6.247 22.016 0.0555 -0.1013 0.3415 38007TIP3 H124084 4.528 6.219 21.998 0.5230 -0.9156 -0.8774 38007TIP3 H224085 4.653 6.180 22.074 -0.0068 0.0408 0.5483 38008TIP3 OH224086 8.019 5.215 2.758 0.2932 -0.1767 -0.4711 38008TIP3 H124087 8.013 5.202 2.663 -0.6053 -2.1795 -0.2128 38008TIP3 H224088 7.989 5.131 2.794 -0.2104 0.8472 1.5930 38009TIP3 OH224089 9.005 7.658 0.886 0.2752 0.5162 -0.4985 38009TIP3 H124090 8.995 7.571 0.926 -0.7983 1.2088 0.8200 38009TIP3 H224091 9.031 7.640 0.795 -0.0834 -1.1827 -0.2949 38010TIP3 OH224092 4.751 9.531 20.429 -0.4787 0.5948 0.5497 38010TIP3 H124093 4.783 9.519 20.519 0.9942 -1.6741 -0.1869 38010TIP3 H224094 4.804 9.604 20.395 1.8369 -1.0709 0.3585 38011TIP3 OH224095 6.345 9.887 1.342 -0.0080 -0.7094 -0.6182 38011TIP3 H124096 6.321 9.971 1.382 -0.3637 -1.3788 0.6423 38011TIP3 H224097 6.440 9.891 1.334 0.0187 -0.3215 -0.2208 38012TIP3 OH224098 5.444 9.823 2.818 1.0839 0.6327 -0.0203 38012TIP3 H124099 5.498 9.808 2.895 -0.2763 0.6087 0.9493 38012TIP3 H224100 5.362 9.858 2.852 -0.3667 -1.3860 -1.2408 38013TIP3 OH224101 6.922 2.441 20.275 0.1748 -0.5522 0.2392 38013TIP3 H124102 6.969 2.487 20.206 0.6543 -0.0173 0.9046 38013TIP3 H224103 6.941 2.349 20.261 3.1656 -0.2654 1.6848 38014TIP3 OH224104 8.628 2.338 21.398 0.2978 0.2096 0.1690 38014TIP3 H124105 8.671 2.399 21.458 0.1131 -1.0016 1.5753 38014TIP3 H224106 8.653 2.251 21.429 -0.2772 -0.4668 -1.1670 38015TIP3 OH224107 10.261 6.975 21.782 -0.4900 0.1397 0.6420 38015TIP3 H124108 10.357 6.967 21.783 -0.5345 -1.4200 -1.4635 38015TIP3 H224109 10.245 7.063 21.748 0.1413 1.2391 3.0177 38016TIP3 OH224110 1.329 1.928 21.596 -0.0386 -0.0177 0.2026 38016TIP3 H124111 1.346 1.854 21.654 2.1836 -0.2085 -0.5907 38016TIP3 H224112 1.402 1.926 21.534 0.3718 3.1268 0.4496 38017TIP3 OH224113 4.698 11.449 3.760 0.1178 0.2051 -0.6114 38017TIP3 H124114 4.714 11.540 3.783 -0.3234 -0.0308 0.7319 38017TIP3 H224115 4.616 11.451 3.709 -0.7719 0.4221 0.7764 38018TIP3 OH224116 11.148 2.724 20.344 -0.2410 -0.7540 0.0003 38018TIP3 H124117 11.218 2.741 20.281 -1.4992 -0.8756 -1.4999 38018TIP3 H224118 11.114 2.811 20.365 -1.5208 -0.8381 -1.5586 38019TIP3 OH224119 4.555 6.952 0.555 -0.3084 -0.4214 0.3974 38019TIP3 H124120 4.643 6.964 0.518 -0.9976 1.2156 -0.8209 38019TIP3 H224121 4.570 6.942 0.649 1.2445 -1.2962 0.1135 38020TIP3 OH224122 1.984 0.648 22.038 -0.4182 0.2622 0.1230 38020TIP3 H124123 1.931 0.617 22.111 -2.2407 1.2332 -0.7033 38020TIP3 H224124 2.027 0.727 22.070 -0.5973 0.2521 0.3849 38021TIP3 OH224125 2.304 2.342 3.671 0.4072 -0.8035 0.5345 38021TIP3 H124126 2.229 2.353 3.730 0.1297 -0.0575 0.0446 38021TIP3 H224127 2.265 2.339 3.584 0.6582 -3.3928 0.4338 38022TIP3 OH224128 11.162 6.579 19.432 -0.4791 -0.2784 -0.4656 38022TIP3 H124129 11.155 6.673 19.444 -2.5607 -0.5342 0.7505 38022TIP3 H224130 11.257 6.562 19.430 0.0764 1.4668 2.8110 38023TIP3 OH224131 9.056 9.666 1.192 0.0879 -0.4207 -0.4150 38023TIP3 H124132 8.966 9.633 1.199 0.4026 -1.4164 -0.9599 38023TIP3 H224133 9.060 9.705 1.105 0.2664 -0.6195 -0.4951 38024TIP3 OH224134 2.270 9.816 19.820 0.4509 0.7702 0.0088 38024TIP3 H124135 2.192 9.785 19.775 0.5522 0.8880 -0.2466 38024TIP3 H224136 2.336 9.749 19.804 0.4154 0.6884 0.1947 38025TIP3 OH224137 4.999 5.853 20.919 -0.6371 0.0697 -0.3770 38025TIP3 H124138 5.006 5.932 20.973 0.3725 -0.8586 0.9285 38025TIP3 H224139 4.931 5.801 20.961 -0.7459 -0.1015 -0.7641 38026TIP3 OH224140 0.398 7.794 22.443 -0.3034 0.5183 -0.3041 38026TIP3 H124141 0.365 7.708 22.413 0.1910 -0.4685 1.8318 38026TIP3 H224142 0.452 7.825 22.370 0.3168 -1.4456 -0.7378 38027TIP3 OH224143 1.518 6.595 0.849 0.2632 0.5398 0.6526 38027TIP3 H124144 1.448 6.533 0.870 0.7211 0.4547 2.0168 38027TIP3 H224145 1.501 6.671 0.905 0.8998 0.7830 0.5287 38028TIP3 OH224146 7.755 8.140 0.794 0.1290 0.0654 0.1198 38028TIP3 H124147 7.815 8.119 0.865 0.2915 -0.6101 -0.2096 38028TIP3 H224148 7.679 8.084 0.811 0.3440 -0.4125 -0.4684 38029TIP3 OH224149 0.827 2.911 2.080 0.6478 0.6561 -0.2525 38029TIP3 H124150 0.760 2.973 2.051 -0.5378 -0.7326 -0.6260 38029TIP3 H224151 0.840 2.931 2.173 1.4635 2.4698 -0.7217 38030TIP3 OH224152 6.612 8.842 0.087 -0.3672 -0.0559 0.3460 38030TIP3 H124153 6.546 8.858 0.154 -2.3522 -1.9215 -1.0459 38030TIP3 H224154 6.585 8.896 0.013 2.0529 2.3321 1.0315 38031TIP3 OH224155 4.018 6.680 3.477 0.4111 -0.3426 -0.2205 38031TIP3 H124156 4.053 6.664 3.389 -1.4207 -0.4860 -0.9869 38031TIP3 H224157 3.929 6.711 3.461 -0.0593 -0.6415 1.6034 38032TIP3 OH224158 6.847 8.002 0.133 -0.2319 -0.3510 -1.1950 38032TIP3 H124159 6.792 7.937 0.174 3.9928 -3.2375 0.6275 38032TIP3 H224160 6.813 8.011 0.044 -2.3646 -3.3494 -0.7984 38033TIP3 OH224161 0.480 2.734 18.554 0.1085 0.8847 -0.3593 38033TIP3 H124162 0.498 2.826 18.537 -1.2866 1.4891 1.1296 38033TIP3 H224163 0.387 2.731 18.575 0.2371 -0.7827 0.1510 38034TIP3 OH224164 5.416 7.758 22.037 0.0530 0.3815 0.0476 38034TIP3 H124165 5.340 7.700 22.035 0.1332 0.2783 0.0245 38034TIP3 H224166 5.378 7.846 22.031 -0.1385 0.3983 1.2897 38035TIP3 OH224167 7.963 10.854 1.911 0.0552 0.0799 0.5365 38035TIP3 H124168 8.006 10.793 1.971 0.3708 0.5885 0.8398 38035TIP3 H224169 8.035 10.909 1.878 -0.1114 -0.2137 -0.3301 38036TIP3 OH224170 9.128 11.532 21.771 0.4357 0.0799 -0.3627 38036TIP3 H124171 9.206 11.539 21.716 1.1650 0.6485 0.7074 38036TIP3 H224172 9.087 11.618 21.765 0.1575 -0.0604 -0.5162 38037TIP3 OH224173 1.065 7.939 18.554 0.5017 0.2049 0.0384 38037TIP3 H124174 0.984 7.888 18.558 1.0530 -0.6726 0.4766 38037TIP3 H224175 1.037 8.030 18.563 -0.2899 -0.1909 2.1172 38038TIP3 OH224176 9.654 5.492 3.699 -0.1983 0.2493 -0.0251 38038TIP3 H124177 9.732 5.532 3.737 -0.5269 2.5553 -1.5237 38038TIP3 H224178 9.660 5.513 3.605 -2.3565 0.0844 -0.2484 38039TIP3 OH224179 7.582 5.126 20.443 -0.5965 0.1111 0.0314 38039TIP3 H124180 7.565 5.049 20.388 -1.0043 0.2468 -0.0359 38039TIP3 H224181 7.626 5.091 20.520 1.3741 0.0784 -1.0264 38040TIP3 OH224182 6.485 4.793 0.207 0.6037 -0.5852 0.6997 38040TIP3 H124183 6.517 4.835 0.127 1.0518 1.5416 1.9247 38040TIP3 H224184 6.482 4.864 0.271 -1.0996 -1.9475 2.1961 38041TIP3 OH224185 7.102 5.800 18.980 -0.6044 0.4837 0.6642 38041TIP3 H124186 7.034 5.777 19.043 -1.4878 -0.5034 -0.6121 38041TIP3 H224187 7.154 5.720 18.971 -0.3974 0.6632 0.2449 38042TIP3 OH224188 1.837 8.052 3.817 -0.0077 0.0616 -0.2919 38042TIP3 H124189 1.748 8.050 3.784 -0.9662 0.0826 2.0923 38042TIP3 H224190 1.842 8.134 3.867 1.0776 -0.3087 0.2440 38043TIP3 OH224191 9.058 10.548 18.613 0.6942 0.5169 0.1121 38043TIP3 H124192 9.023 10.480 18.670 1.0743 2.5389 2.9345 38043TIP3 H224193 8.985 10.609 18.599 0.8898 0.5754 -0.7520 38044TIP3 OH224194 1.354 9.440 1.747 -0.0341 -0.2914 -0.1123 38044TIP3 H124195 1.430 9.416 1.694 -0.5565 1.4458 -1.7904 38044TIP3 H224196 1.288 9.466 1.683 -0.9030 1.3978 1.3725 38045TIP3 OH224197 4.863 5.276 2.963 -0.0059 -0.3270 0.6755 38045TIP3 H124198 4.800 5.309 2.898 0.6180 -0.8739 -0.2353 38045TIP3 H224199 4.809 5.237 3.031 -0.6884 0.5983 0.6827 38046TIP3 OH224200 6.761 2.353 21.273 0.0770 -0.1615 0.2208 38046TIP3 H124201 6.837 2.309 21.311 -0.3198 -0.9633 0.0926 38046TIP3 H224202 6.777 2.353 21.179 -1.6086 -3.4315 -0.2176 38047TIP3 OH224203 8.407 5.346 2.176 0.4909 0.1536 0.3864 38047TIP3 H124204 8.323 5.357 2.132 0.9039 -0.0639 -0.4712 38047TIP3 H224205 8.398 5.265 2.227 -0.0755 0.5471 0.9267 38048TIP3 OH224206 2.993 5.311 21.511 -1.0515 -0.9596 0.5883 38048TIP3 H124207 2.936 5.380 21.477 -1.1968 -1.4095 -0.0863 38048TIP3 H224208 2.938 5.234 21.515 -0.2557 -1.6734 -1.0752 38049TIP3 OH224209 10.938 2.489 20.481 -0.4116 -0.1044 -0.1593 38049TIP3 H124210 10.956 2.484 20.387 -0.7217 1.2005 -0.3078 38049TIP3 H224211 11.025 2.491 20.521 -0.2740 -0.3475 -0.4437 38050TIP3 OH224212 10.070 6.148 1.206 0.6939 0.4033 -0.3958 38050TIP3 H124213 10.000 6.205 1.238 1.0266 0.7727 -0.3312 38050TIP3 H224214 10.024 6.076 1.164 0.2794 0.9692 -0.9167 38051TIP3 OH224215 8.848 6.537 22.084 0.2802 0.1637 -0.5139 38051TIP3 H124216 8.918 6.578 22.134 0.8199 -1.2280 -0.0714 38051TIP3 H224217 8.767 6.573 22.121 0.6842 -0.5008 1.1114 38052TIP3 OH224218 3.599 0.553 0.463 -0.5250 0.5231 -0.3800 38052TIP3 H124219 3.579 0.488 0.395 -1.3986 0.8347 -0.4420 38052TIP3 H224220 3.545 0.527 0.538 2.0524 -1.1158 1.0369 38053TIP3 OH224221 11.479 6.963 2.321 -0.5849 0.6168 0.2730 38053TIP3 H124222 11.490 7.029 2.253 0.1787 -0.6871 -0.9321 38053TIP3 H224223 11.557 6.909 2.314 -1.2314 -0.4728 1.1561 38054TIP3 OH224224 4.513 11.022 0.718 -0.2256 -0.0007 0.3609 38054TIP3 H124225 4.585 11.028 0.782 -0.0160 -1.0728 0.2557 38054TIP3 H224226 4.553 11.046 0.635 0.2159 -1.2448 0.1842 38055TIP3 OH224227 4.644 4.519 19.677 0.5519 -0.2234 0.2164 38055TIP3 H124228 4.730 4.508 19.719 1.1095 -4.7634 -1.4656 38055TIP3 H224229 4.582 4.478 19.738 0.0431 0.5005 0.1921 38056TIP3 OH224230 7.018 0.443 0.938 0.2444 0.7792 -0.2170 38056TIP3 H124231 6.967 0.517 0.905 0.8385 0.5338 -1.8084 38056TIP3 H224232 6.978 0.366 0.896 0.0131 0.2356 0.9452 38057TIP3 OH224233 0.631 6.738 20.599 -0.3932 0.2407 0.1453 38057TIP3 H124234 0.653 6.647 20.618 0.8347 0.5672 0.3706 38057TIP3 H224235 0.614 6.739 20.505 0.1874 -0.1199 0.0288 38058TIP3 OH224236 10.643 10.736 1.846 -0.7612 0.1674 -0.2418 38058TIP3 H124237 10.681 10.757 1.931 0.0219 -0.7801 -0.3427 38058TIP3 H224238 10.705 10.771 1.782 -1.3599 0.9009 -0.4358 38059TIP3 OH224239 4.243 6.313 20.156 -0.1471 -0.0901 -0.4719 38059TIP3 H124240 4.294 6.262 20.220 3.0795 0.3463 -2.4479 38059TIP3 H224241 4.264 6.404 20.175 -1.0895 0.1833 -0.6870 38060TIP3 OH224242 7.330 9.470 20.893 0.0755 0.2940 -0.0409 38060TIP3 H124243 7.320 9.385 20.937 -0.0775 0.7089 0.7310 38060TIP3 H224244 7.400 9.455 20.830 0.2394 -0.3373 0.2761 38061TIP3 OH224245 8.832 6.714 20.213 -0.3599 0.1151 0.5226 38061TIP3 H124246 8.804 6.626 20.240 0.7442 -0.4528 -0.0961 38061TIP3 H224247 8.895 6.698 20.143 -0.0184 1.4105 0.5155 38062TIP3 OH224248 0.881 4.645 18.952 0.0447 0.1705 0.6397 38062TIP3 H124249 0.842 4.634 18.865 0.9470 0.4812 0.1839 38062TIP3 H224250 0.877 4.739 18.969 -0.6995 0.0511 1.2274 38063TIP3 OH224251 9.207 1.166 0.138 -0.3406 -0.0636 -0.2981 38063TIP3 H124252 9.151 1.196 0.209 -0.1055 -0.5355 0.0866 38063TIP3 H224253 9.146 1.149 0.066 -0.4044 2.2902 -0.8908 38064TIP3 OH224254 7.463 8.660 2.269 0.4570 -0.7132 0.4774 38064TIP3 H124255 7.375 8.656 2.307 1.6304 -0.2532 3.5677 38064TIP3 H224256 7.483 8.570 2.246 -0.8586 -0.7992 -0.4047 38065TIP3 OH224257 9.402 9.788 20.398 -0.4799 0.7064 -0.1115 38065TIP3 H124258 9.381 9.880 20.385 -0.2046 0.6429 -1.0377 38065TIP3 H224259 9.383 9.746 20.314 -0.4774 -0.0607 0.2583 38066TIP3 OH224260 1.887 6.813 0.464 -0.2319 0.2559 -0.0786 38066TIP3 H124261 1.831 6.832 0.540 2.9281 -0.2736 2.6264 38066TIP3 H224262 1.898 6.718 0.466 1.2565 0.4151 -0.1040 38067TIP3 OH224263 1.385 9.308 0.852 -0.0283 0.9994 0.0550 38067TIP3 H124264 1.450 9.298 0.922 -0.0883 1.4412 0.1775 38067TIP3 H224265 1.329 9.380 0.881 -0.9095 0.2747 0.1992 38068TIP3 OH224266 0.968 6.403 2.813 -0.5147 0.1320 -0.0092 38068TIP3 H124267 0.999 6.494 2.811 1.1321 -0.3490 1.3169 38068TIP3 H224268 0.917 6.393 2.733 1.2034 1.5622 -1.3529 38069TIP3 OH224269 10.271 5.458 19.883 0.0493 0.4700 0.0303 38069TIP3 H124270 10.363 5.483 19.892 0.4428 -0.2478 -1.5943 38069TIP3 H224271 10.259 5.444 19.789 -1.1238 -1.5534 0.4052 38070TIP3 OH224272 2.879 1.821 19.409 0.1346 0.2495 -0.2649 38070TIP3 H124273 2.863 1.775 19.491 0.0022 1.1572 0.2305 38070TIP3 H224274 2.791 1.835 19.372 0.0851 1.1064 0.1544 38071TIP3 OH224275 8.239 9.307 1.175 -0.2924 -1.1585 -0.0816 38071TIP3 H124276 8.308 9.360 1.136 -1.8577 0.1834 -1.1637 38071TIP3 H224277 8.230 9.232 1.116 -1.5446 0.0407 -1.4955 38072TIP3 OH224278 1.310 3.525 1.655 0.2149 -0.2091 0.1670 38072TIP3 H124279 1.254 3.511 1.579 1.3560 0.0904 -0.7620 38072TIP3 H224280 1.316 3.620 1.663 -1.6874 -0.1720 2.0355 38073TIP3 OH224281 4.601 4.441 20.626 -0.0932 -0.0894 0.3172 38073TIP3 H124282 4.581 4.479 20.711 0.6904 1.9200 -0.3440 38073TIP3 H224283 4.528 4.469 20.570 -0.9674 -1.9753 0.4344 38074TIP3 OH224284 3.973 5.429 18.782 -0.6181 0.4121 -0.3999 38074TIP3 H124285 3.927 5.513 18.781 -0.9928 0.2084 -0.3938 38074TIP3 H224286 3.944 5.385 18.862 -0.1758 0.4083 -0.2372 38075TIP3 OH224287 2.194 2.048 19.027 -0.4297 0.7911 -0.5790 38075TIP3 H124288 2.261 1.980 19.027 0.3315 1.4743 1.3373 38075TIP3 H224289 2.131 2.019 19.093 -0.4911 1.5621 -0.2901 38076TIP3 OH224290 1.716 3.367 1.054 0.4121 -0.0677 0.1109 38076TIP3 H124291 1.744 3.415 0.976 0.7885 -0.4855 -0.0148 38076TIP3 H224292 1.698 3.279 1.023 -1.2856 0.2351 0.1483 38077TIP3 OH224293 10.375 6.113 19.168 0.5913 0.5097 -0.4303 38077TIP3 H124294 10.430 6.045 19.129 0.8637 0.0528 0.7318 38077TIP3 H224295 10.288 6.097 19.131 0.5080 -0.8842 0.2984 38078TIP3 OH224296 11.499 4.077 18.298 -0.4961 -0.0950 -0.2821 38078TIP3 H124297 11.493 3.989 18.261 1.2481 -0.3903 0.0566 38078TIP3 H224298 11.545 4.128 18.232 -0.5799 0.3041 -0.0350 38079TIP3 OH224299 10.485 2.056 3.733 0.2207 -0.6997 0.0468 38079TIP3 H124300 10.490 2.146 3.702 0.9954 -0.4672 0.8270 38079TIP3 H224301 10.576 2.028 3.741 -0.0043 -1.3652 0.3705 38080TIP3 OH224302 2.322 4.602 0.569 0.0084 0.4412 -0.0985 38080TIP3 H124303 2.305 4.519 0.615 1.9299 0.0065 -0.0888 38080TIP3 H224304 2.324 4.578 0.476 -0.4912 0.7028 -0.1852 38081TIP3 OH224305 10.727 8.817 21.207 -0.5090 0.3512 -0.1736 38081TIP3 H124306 10.633 8.804 21.221 -0.1918 -0.5809 1.3857 38081TIP3 H224307 10.740 8.800 21.114 -1.5633 -1.7472 0.0038 38082TIP3 OH224308 9.912 9.421 2.955 -0.0260 0.3560 -0.7537 38082TIP3 H124309 9.878 9.456 2.873 -0.8702 0.2296 -0.4712 38082TIP3 H224310 9.888 9.329 2.953 -0.4449 0.4446 -0.1811 38083TIP3 OH224311 2.133 8.078 2.984 -0.2693 -0.2037 -0.0590 38083TIP3 H124312 2.171 8.138 2.919 0.5161 -0.4363 0.1859 38083TIP3 H224313 2.073 8.133 3.035 -0.6548 0.0492 -0.7720 38084TIP3 OH224314 11.224 5.484 2.008 -0.0210 0.5118 0.2156 38084TIP3 H124315 11.271 5.432 2.073 1.7903 2.2309 0.3814 38084TIP3 H224316 11.257 5.454 1.923 1.0554 1.3307 0.3132 38085TIP3 OH224317 11.430 3.377 0.381 0.2628 0.0834 0.0784 38085TIP3 H124318 11.523 3.390 0.361 -0.0530 1.4878 -0.5818 38085TIP3 H224319 11.416 3.283 0.367 1.2533 0.1068 -1.2523 38086TIP3 OH224320 7.555 6.307 19.246 0.4398 -0.4786 0.0694 38086TIP3 H124321 7.639 6.262 19.242 -0.3487 -2.0113 0.2214 38086TIP3 H224322 7.520 6.286 19.332 -1.2443 -2.0646 -0.9169 38087TIP3 OH224323 11.218 2.847 20.930 -0.1212 0.5258 0.0532 38087TIP3 H124324 11.162 2.818 21.003 0.2744 -1.3172 -0.3348 38087TIP3 H224325 11.242 2.937 20.953 -2.5995 1.1367 0.6095 38088TIP3 OH224326 10.585 0.103 3.008 0.5076 -0.0269 -0.0245 38088TIP3 H124327 10.644 0.139 3.075 -0.2480 2.6454 -0.7060 38088TIP3 H224328 10.636 0.107 2.927 0.0073 0.6450 -0.3106 38089TIP3 OH224329 0.814 10.061 21.318 0.1143 0.0199 0.1906 38089TIP3 H124330 0.823 10.128 21.386 -0.1684 0.4839 -0.2250 38089TIP3 H224331 0.838 10.106 21.237 -3.0714 0.5547 -0.5814 38090TIP3 OH224332 3.871 7.706 1.341 -0.0351 -0.5956 -0.1888 38090TIP3 H124333 3.779 7.716 1.319 -0.3571 -1.0342 0.9242 38090TIP3 H224334 3.877 7.622 1.385 0.9107 -0.5897 -0.2708 38091TIP3 OH224335 10.171 8.498 22.227 0.1891 -0.0319 0.4942 38091TIP3 H124336 10.227 8.495 22.304 -0.1715 -0.5707 0.7398 38091TIP3 H224337 10.170 8.590 22.201 0.6420 0.0851 0.8851 38092TIP3 OH224338 4.327 1.209 20.011 0.3604 0.2884 0.0612 38092TIP3 H124339 4.316 1.300 20.037 -3.1161 0.2047 -0.5514 38092TIP3 H224340 4.313 1.209 19.917 2.8345 -0.6447 -0.3725 38093TIP3 OH224341 4.959 6.170 21.761 -0.0993 -0.2498 0.0826 38093TIP3 H124342 5.024 6.205 21.822 -1.3361 -1.5857 2.2790 38093TIP3 H224343 4.997 6.088 21.729 -0.1729 -0.4248 0.4353 38094TIP3 OH224344 8.942 5.159 1.939 0.6021 -0.0564 0.2874 38094TIP3 H124345 8.969 5.086 1.995 1.0421 -0.2928 -0.2197 38094TIP3 H224346 9.015 5.169 1.878 0.1263 0.2016 -0.2356 38095TIP3 OH224347 1.613 2.687 1.186 -0.2031 -0.5809 -0.1382 38095TIP3 H124348 1.641 2.616 1.245 0.0159 -0.8248 -0.5292 38095TIP3 H224349 1.684 2.693 1.122 -0.6291 -0.5904 -0.6128 38096TIP3 OH224350 9.902 5.355 20.818 0.5989 -0.3392 0.0733 38096TIP3 H124351 9.890 5.288 20.750 -0.2480 -0.3261 0.1980 38096TIP3 H224352 9.816 5.364 20.858 0.9238 0.1748 0.6745 38097TIP3 OH224353 2.991 5.382 20.487 0.1161 -0.0713 -0.3255 38097TIP3 H124354 2.959 5.336 20.410 -0.1931 0.0508 -0.2724 38097TIP3 H224355 3.086 5.377 20.480 0.2533 2.7437 -2.4671 38098TIP3 OH224356 1.381 5.309 21.582 0.0884 -0.2425 -0.8522 38098TIP3 H124357 1.451 5.246 21.568 1.0772 -0.3281 3.1086 38098TIP3 H224358 1.420 5.394 21.559 1.1105 -0.4411 0.0350 38099TIP3 OH224359 2.355 2.699 2.435 0.2439 -0.5221 0.1161 38099TIP3 H124360 2.363 2.607 2.412 0.4304 -0.6327 0.6267 38099TIP3 H224361 2.378 2.746 2.354 -0.9790 -0.9303 -0.4828 38100TIP3 OH224362 3.407 4.469 22.055 0.4246 -0.1844 0.1251 38100TIP3 H124363 3.424 4.558 22.023 -0.6241 0.3193 0.9170 38100TIP3 H224364 3.378 4.421 21.978 2.5248 -0.3194 -0.6676 38101TIP3 OH224365 1.204 4.194 21.683 -0.1842 -0.4480 0.0599 38101TIP3 H124366 1.289 4.205 21.639 -1.2748 1.2535 -1.8028 38101TIP3 H224367 1.224 4.197 21.776 1.6682 1.4934 -0.3233 38102TIP3 OH224368 8.755 7.364 3.237 -0.3214 0.3698 -0.5846 38102TIP3 H124369 8.714 7.327 3.315 0.7606 -1.0042 -0.6300 38102TIP3 H224370 8.709 7.447 3.223 -1.2403 0.1504 0.8913 38103TIP3 OH224371 5.168 10.348 20.371 0.0090 -0.2270 0.2186 38103TIP3 H124372 5.137 10.406 20.302 1.0370 -0.5662 -0.5525 38103TIP3 H224373 5.262 10.365 20.376 0.1425 -1.0625 0.7110 38104TIP3 OH224374 8.052 0.555 19.270 0.1946 -0.0637 0.2538 38104TIP3 H124375 8.047 0.596 19.184 1.5558 0.6717 0.4979 38104TIP3 H224376 8.116 0.484 19.259 -0.6053 -0.8189 0.3490 38105TIP3 OH224377 9.844 5.906 2.330 0.0224 -0.0139 0.1767 38105TIP3 H124378 9.939 5.897 2.320 -0.3198 -1.6235 -2.6313 38105TIP3 H224379 9.822 5.979 2.272 -0.6501 -1.0556 -0.9166 38106TIP3 OH224380 10.341 8.572 19.523 0.1775 -0.1170 -0.5629 38106TIP3 H124381 10.312 8.663 19.512 1.3515 0.2319 -0.9463 38106TIP3 H224382 10.300 8.543 19.604 0.8392 1.2111 0.2849 38107TIP3 OH224383 9.753 4.237 4.204 0.3173 -0.3797 0.2213 38107TIP3 H124384 9.783 4.324 4.178 -0.1439 -0.6484 -1.2977 38107TIP3 H224385 9.669 4.253 4.248 1.1596 0.0878 1.7564 38108TIP3 OH224386 8.440 5.542 20.520 -0.1544 0.2898 -0.1211 38108TIP3 H124387 8.466 5.610 20.458 1.7761 -1.5869 -1.5284 38108TIP3 H224388 8.351 5.517 20.493 -0.7637 1.9536 0.2191 38109TIP3 OH224389 6.090 7.216 0.549 -0.3499 0.5569 -0.0842 38109TIP3 H124390 6.072 7.185 0.460 1.4981 1.6045 -0.8897 38109TIP3 H224391 6.139 7.297 0.537 -1.5132 1.6450 1.9346 38110TIP3 OH224392 2.793 3.698 21.397 0.4798 -0.3429 -0.0531 38110TIP3 H124393 2.711 3.719 21.353 0.8621 -0.5174 -0.8562 38110TIP3 H224394 2.827 3.621 21.351 1.4420 0.1458 -0.1920 38111TIP3 OH224395 4.976 6.597 18.644 -0.0106 -0.7734 -0.1627 38111TIP3 H124396 4.923 6.604 18.724 1.4330 0.4166 0.7436 38111TIP3 H224397 4.926 6.645 18.579 -0.7048 -0.8490 0.3004 38112TIP3 OH224398 10.214 3.692 2.499 0.1298 0.0697 0.1602 38112TIP3 H124399 10.205 3.741 2.581 -0.1683 -0.0787 0.2171 38112TIP3 H224400 10.268 3.748 2.444 0.8786 -0.1173 0.6898 38113TIP3 OH224401 11.047 4.702 3.143 -0.2692 -0.3074 -0.1724 38113TIP3 H124402 11.001 4.652 3.211 -1.9424 1.1368 -0.1606 38113TIP3 H224403 11.031 4.653 3.062 0.7131 -1.3972 0.2756 38114TIP3 OH224404 6.846 10.084 19.465 0.3018 -0.4245 -0.1424 38114TIP3 H124405 6.854 10.161 19.521 -0.5214 -0.7373 0.4284 38114TIP3 H224406 6.798 10.020 19.519 -0.3114 -0.8142 -1.1220 38115TIP3 OH224407 5.226 8.007 1.478 -0.2235 0.2662 0.0818 38115TIP3 H124408 5.144 7.960 1.467 -0.5382 1.1347 -1.7422 38115TIP3 H224409 5.294 7.940 1.477 -0.8817 -0.4646 1.6777 38116TIP3 OH224410 6.182 0.124 22.159 -0.1997 -0.2126 -0.5931 38116TIP3 H124411 6.204 0.031 22.149 -0.1935 -0.4080 0.9592 38116TIP3 H224412 6.264 0.165 22.184 -0.2883 0.1430 -0.8876 38117TIP3 OH224413 8.172 0.189 21.630 0.6074 -0.4805 -0.1592 38117TIP3 H124414 8.106 0.228 21.573 0.2064 0.4756 0.9201 38117TIP3 H224415 8.254 0.228 21.602 0.2707 0.8358 0.5955 38118TIP3 OH224416 0.514 2.914 22.319 -0.3094 -0.0903 -0.0140 38118TIP3 H124417 0.599 2.950 22.296 -0.0400 -0.5329 0.2795 38118TIP3 H224418 0.470 2.901 22.235 0.0515 -0.2009 -0.1893 38119TIP3 OH224419 10.442 5.338 22.060 0.3905 -0.1360 -1.0786 38119TIP3 H124420 10.391 5.258 22.071 0.4696 -0.1167 -0.5201 38119TIP3 H224421 10.533 5.310 22.075 0.4254 0.0405 -0.9529 38120TIP3 OH224422 3.290 4.031 3.326 0.2031 0.0590 -0.6583 38120TIP3 H124423 3.239 4.111 3.342 2.0364 0.9133 1.4396 38120TIP3 H224424 3.345 4.053 3.251 0.5325 0.7171 -0.2359 38121TIP3 OH224425 4.050 6.182 2.093 0.2043 -0.3717 -0.0445 38121TIP3 H124426 3.982 6.116 2.080 1.2181 -1.6655 0.9937 38121TIP3 H224427 4.132 6.137 2.075 0.8939 0.7856 0.0734 38122TIP3 OH224428 11.278 3.921 22.334 0.6436 -0.2178 0.0419 38122TIP3 H124429 11.213 3.985 22.305 1.9636 1.6113 0.9197 38122TIP3 H224430 11.240 3.882 22.413 0.8647 1.3702 0.9766 38123TIP3 OH224431 3.828 8.378 0.780 -0.5618 -0.0384 -0.1166 38123TIP3 H124432 3.793 8.364 0.692 -0.2395 -1.2654 -0.0657 38123TIP3 H224433 3.923 8.384 0.767 -0.5002 -0.3761 0.1683 38124TIP3 OH224434 9.444 11.486 22.109 -0.4127 0.2725 -0.2035 38124TIP3 H124435 9.389 11.561 22.131 -1.0128 -0.1314 -0.2973 38124TIP3 H224436 9.526 11.524 22.077 0.3457 0.9092 2.2719 38125TIP3 OH224437 8.560 4.836 1.078 -0.0944 -0.0227 -0.5633 38125TIP3 H124438 8.613 4.876 1.010 -0.4352 0.0329 -0.7960 38125TIP3 H224439 8.596 4.871 1.160 1.6385 -1.6216 -0.5766 38126TIP3 OH224440 4.429 11.139 0.330 0.1184 0.1211 0.3735 38126TIP3 H124441 4.374 11.173 0.401 -1.0256 -1.0693 0.1164 38126TIP3 H224442 4.370 11.135 0.254 1.3147 1.3586 -0.6679 38127TIP3 OH224443 3.301 3.193 0.225 0.2023 0.3418 -0.2606 38127TIP3 H124444 3.390 3.222 0.246 0.3823 0.7638 -1.5083 38127TIP3 H224445 3.312 3.101 0.200 0.1924 0.2376 0.1020 38128TIP3 OH224446 1.386 6.160 19.402 -0.0896 -0.4863 0.1595 38128TIP3 H124447 1.385 6.081 19.455 -1.1870 -0.7912 -0.2955 38128TIP3 H224448 1.379 6.129 19.312 -0.4345 0.1231 -0.0336 38129TIP3 OH224449 8.191 0.682 19.025 0.5883 -0.4619 0.1312 38129TIP3 H124450 8.188 0.678 18.930 2.0663 1.5779 -0.0605 38129TIP3 H224451 8.281 0.707 19.046 0.2318 -0.6295 2.0585 38130TIP3 OH224452 7.991 5.862 20.193 -0.6125 -0.7273 -0.0564 38130TIP3 H124453 8.038 5.885 20.273 -0.7883 -0.3803 -0.0501 38130TIP3 H224454 7.975 5.768 20.200 1.2560 -1.1331 -0.6911 38131TIP3 OH224455 5.442 1.128 2.428 -0.4654 0.1935 0.6997 38131TIP3 H124456 5.473 1.039 2.412 0.6227 0.4129 1.4230 38131TIP3 H224457 5.496 1.183 2.370 -0.2765 0.4803 1.1386 38132TIP3 OH224458 1.737 3.997 3.552 -0.0960 0.0714 -0.0591 38132TIP3 H124459 1.774 4.060 3.614 1.2693 0.1315 -0.9048 38132TIP3 H224460 1.648 4.028 3.536 0.6110 1.9313 -0.6268 38133TIP3 OH224461 7.255 3.349 0.985 -0.2414 0.9434 0.0089 38133TIP3 H124462 7.233 3.270 1.035 -1.6461 0.9055 -0.6138 38133TIP3 H224463 7.258 3.418 1.051 -0.5200 0.6225 0.3669 38134TIP3 OH224464 1.849 3.563 2.536 -0.0461 -0.5126 -0.3803 38134TIP3 H124465 1.785 3.588 2.602 0.6357 0.7106 -0.1420 38134TIP3 H224466 1.797 3.528 2.464 -0.9600 0.1190 -0.0510 38135TIP3 OH224467 0.189 5.086 20.523 0.0056 -0.4237 -0.3109 38135TIP3 H124468 0.163 5.080 20.431 -1.9649 1.2566 0.0665 38135TIP3 H224469 0.178 5.178 20.546 2.8603 -0.2760 1.0093 38136TIP3 OH224470 6.895 4.745 22.352 0.0666 -0.3807 -0.1609 38136TIP3 H124471 6.976 4.751 22.403 1.1742 -0.5085 -1.8077 38136TIP3 H224472 6.891 4.827 22.303 -0.6728 -0.4804 -0.2779 38137TIP3 OH224473 2.216 7.734 21.399 0.0879 -0.5052 0.0163 38137TIP3 H124474 2.191 7.820 21.365 0.3354 -0.1837 0.6373 38137TIP3 H224475 2.264 7.753 21.479 1.6396 -1.1515 -0.7306 38138TIP3 OH224476 3.712 6.181 2.453 -0.6652 -0.1823 -0.2561 38138TIP3 H124477 3.689 6.174 2.360 -0.2106 1.2898 -0.5076 38138TIP3 H224478 3.672 6.104 2.493 -0.9901 -0.7753 -1.6447 38139TIP3 OH224479 8.453 3.774 21.429 -0.4360 0.2972 -0.3013 38139TIP3 H124480 8.540 3.737 21.438 -0.0325 0.2475 -3.3303 38139TIP3 H224481 8.465 3.868 21.444 -0.4215 -0.0075 1.8679 38140TIP3 OH224482 10.949 2.131 0.850 0.2501 -0.1223 -0.1998 38140TIP3 H124483 10.956 2.165 0.939 -1.6745 1.0384 -0.4318 38140TIP3 H224484 11.036 2.097 0.831 1.4161 1.8146 1.2364 38141TIP3 OH224485 10.538 5.620 18.856 -0.0784 -0.2902 -0.1809 38141TIP3 H124486 10.628 5.651 18.847 0.3316 -1.1167 0.7914 38141TIP3 H224487 10.485 5.686 18.811 1.0308 0.0490 -1.0438 38142TIP3 OH224488 8.478 9.216 18.929 -0.5531 0.3774 -0.1400 38142TIP3 H124489 8.543 9.247 18.993 -1.7290 -0.5247 1.5808 38142TIP3 H224490 8.516 9.237 18.844 1.0061 1.8032 0.8483 38143TIP3 OH224491 10.720 8.627 0.458 0.4646 0.4722 0.4326 38143TIP3 H124492 10.638 8.584 0.434 1.1272 -1.7788 1.9271 38143TIP3 H224493 10.725 8.703 0.400 -0.6971 -1.5321 -2.5108 38144TIP3 OH224494 10.300 8.164 18.738 -0.2981 0.0013 0.0805 38144TIP3 H124495 10.362 8.188 18.669 0.1512 -0.1134 0.4386 38144TIP3 H224496 10.281 8.247 18.783 0.4747 -0.1285 0.6808 38145TIP3 OH224497 7.882 10.274 22.252 -0.0892 0.0443 -0.1755 38145TIP3 H124498 7.966 10.227 22.258 0.4391 0.8518 -1.0025 38145TIP3 H224499 7.818 10.206 22.232 0.4584 -0.5089 -0.0763 38146TIP3 OH224500 5.783 5.047 2.724 0.3590 -0.6885 0.0150 38146TIP3 H124501 5.847 5.116 2.743 -0.6417 0.8698 -1.8607 38146TIP3 H224502 5.784 5.040 2.628 -0.6734 -2.2248 0.0825 38147TIP3 OH224503 2.887 9.082 19.878 0.0503 0.6673 -0.6388 38147TIP3 H124504 2.979 9.107 19.890 -0.3156 1.7012 0.2208 38147TIP3 H224505 2.838 9.158 19.909 -1.1633 -1.0715 2.0722 38148TIP3 OH224506 4.772 4.985 1.374 0.2394 -0.3179 -0.6726 38148TIP3 H124507 4.759 5.067 1.421 -0.4131 0.1813 -1.6902 38148TIP3 H224508 4.684 4.957 1.351 0.4796 -1.1630 -0.5919 38149TIP3 OH224509 1.829 10.516 1.610 -0.2798 -0.4014 -0.3613 38149TIP3 H124510 1.810 10.607 1.588 -0.1394 -0.1790 0.4013 38149TIP3 H224511 1.756 10.489 1.665 1.2336 0.2915 2.1314 38150TIP3 OH224512 11.443 7.874 18.290 -0.2512 0.1996 -0.3108 38150TIP3 H124513 11.407 7.936 18.227 1.3098 3.6240 1.8153 38150TIP3 H224514 11.536 7.868 18.268 0.1730 0.9018 1.1313 38151TIP3 OH224515 5.115 2.777 19.358 0.7345 0.2475 -0.0911 38151TIP3 H124516 5.194 2.725 19.344 0.1737 -0.7341 0.3106 38151TIP3 H224517 5.096 2.815 19.272 0.1464 -1.6731 -0.8701 38152TIP3 OH224518 2.387 8.160 1.406 -0.0920 0.4608 -0.9103 38152TIP3 H124519 2.418 8.077 1.371 -0.5806 -0.2606 0.3054 38152TIP3 H224520 2.460 8.220 1.393 0.7706 -0.4958 -0.6109 38153TIP3 OH224521 5.972 9.291 2.426 -0.2500 0.0019 0.5465 38153TIP3 H124522 6.053 9.306 2.474 0.0136 -0.3279 0.2071 38153TIP3 H224523 5.962 9.368 2.370 -0.4934 0.3298 1.0354 38154TIP3 OH224524 2.222 0.758 2.833 -0.0480 0.1701 -0.1399 38154TIP3 H124525 2.287 0.822 2.806 -1.8587 0.8680 -3.4169 38154TIP3 H224526 2.141 0.784 2.788 -2.0642 -1.8952 1.9322 38155TIP3 OH224527 2.204 6.448 18.582 -0.0537 0.6589 -0.6857 38155TIP3 H124528 2.109 6.459 18.573 -0.2048 -0.3150 -0.4521 38155TIP3 H224529 2.238 6.537 18.590 -1.2300 0.9798 1.8687 38156TIP3 OH224530 0.795 2.930 19.142 0.5493 0.3529 0.0922 38156TIP3 H124531 0.872 2.941 19.198 0.8751 0.4704 -0.3803 38156TIP3 H224532 0.739 3.004 19.165 1.1443 0.9925 -0.4800 38157TIP3 OH224533 8.082 5.392 22.055 -0.7966 0.3478 0.3801 38157TIP3 H124534 8.079 5.476 22.099 -1.1078 0.2459 0.5567 38157TIP3 H224535 8.028 5.403 21.977 2.6991 1.7016 -2.0809 38158TIP3 OH224536 1.207 3.994 19.905 -0.3994 -0.1946 0.3944 38158TIP3 H124537 1.259 4.070 19.930 -0.6014 0.0160 0.1823 38158TIP3 H224538 1.161 4.022 19.826 -0.1180 -0.6964 0.0469 38159TIP3 OH224539 2.829 6.084 21.500 0.1740 -0.2753 -0.1435 38159TIP3 H124540 2.808 6.012 21.441 -0.5550 -0.1301 -0.0696 38159TIP3 H224541 2.786 6.062 21.582 0.1563 0.1223 -0.0438 38160TIP3 OH224542 1.726 5.886 20.073 0.2333 0.0718 0.1843 38160TIP3 H124543 1.767 5.869 19.989 0.9053 1.0699 0.2952 38160TIP3 H224544 1.782 5.951 20.115 -1.2825 1.2628 0.4703 38161TIP3 OH224545 10.381 5.553 1.054 -0.0698 0.8337 -0.1388 38161TIP3 H124546 10.443 5.584 1.120 0.0439 -0.0859 0.2015 38161TIP3 H224547 10.296 5.586 1.084 -0.0125 0.4694 0.4502 38162TIP3 OH224548 0.309 2.367 2.188 0.4672 -0.1437 -0.1222 38162TIP3 H124549 0.343 2.288 2.145 -1.6658 -0.5578 -1.1829 38162TIP3 H224550 0.254 2.408 2.121 -0.1424 1.1030 1.1041 38163TIP3 OH224551 5.528 7.230 19.637 0.3827 -0.1953 0.3147 38163TIP3 H124552 5.616 7.265 19.626 0.1210 0.9827 1.5842 38163TIP3 H224553 5.539 7.135 19.634 1.6716 -0.0612 0.2952 38164TIP3 OH224554 3.967 7.549 19.686 0.0743 0.5039 0.0190 38164TIP3 H124555 3.891 7.500 19.655 0.0004 0.3854 0.3806 38164TIP3 H224556 4.042 7.503 19.650 0.0694 -0.6062 1.3347 38165TIP3 OH224557 1.794 2.765 21.769 -0.1754 -0.4924 0.4793 38165TIP3 H124558 1.864 2.706 21.739 -1.4123 -1.3663 -0.7958 38165TIP3 H224559 1.719 2.744 21.713 -1.5655 0.2080 2.0005 38166TIP3 OH224560 8.123 8.289 19.765 -0.5427 -0.3226 -0.0406 38166TIP3 H124561 8.069 8.308 19.689 -0.4449 1.4250 0.2797 38166TIP3 H224562 8.097 8.201 19.791 -0.2972 -1.1258 -2.2961 38167TIP3 OH224563 5.001 8.460 2.806 0.0902 0.2428 -0.0364 38167TIP3 H124564 5.095 8.449 2.791 0.0238 0.8200 -0.9536 38167TIP3 H224565 4.960 8.394 2.752 -0.0297 -0.3267 0.7318 38168TIP3 OH224566 8.622 2.085 19.597 0.0416 -0.2299 -0.1909 38168TIP3 H124567 8.653 2.176 19.602 -0.5190 -0.0585 0.3472 38168TIP3 H224568 8.591 2.075 19.507 0.7832 -0.1185 -0.4645 38169TIP3 OH224569 5.383 1.133 21.781 -0.1622 -0.9856 0.0032 38169TIP3 H124570 5.477 1.148 21.776 -0.0617 -1.9930 -1.7215 38169TIP3 H224571 5.345 1.221 21.777 0.6673 -0.6083 0.1622 38170TIP3 OH224572 9.690 0.317 2.235 0.5147 -0.0433 -0.0451 38170TIP3 H124573 9.702 0.412 2.235 -2.1239 0.3632 0.5030 38170TIP3 H224574 9.679 0.294 2.142 0.1422 0.3455 -0.0973 38171TIP3 OH224575 11.008 0.687 21.685 0.1904 -0.1432 0.1467 38171TIP3 H124576 10.973 0.610 21.640 0.7037 -0.0245 -0.4660 38171TIP3 H224577 11.070 0.725 21.623 -1.8681 2.2203 -0.6434 38172TIP3 OH224578 8.150 6.776 20.574 -0.1851 0.0186 -0.0878 38172TIP3 H124579 8.241 6.765 20.600 0.3448 -0.1307 -1.8218 38172TIP3 H224580 8.100 6.773 20.655 1.4652 1.5461 1.0546 38173TIP3 OH224581 1.956 8.728 1.424 -0.0412 0.8628 -0.4401 38173TIP3 H124582 1.925 8.748 1.513 -0.1633 -1.4810 0.0936 38173TIP3 H224583 1.911 8.792 1.369 -1.0952 1.4330 1.0041 38174TIP3 OH224584 2.081 1.424 0.050 -0.0762 0.0725 0.1113 38174TIP3 H124585 2.061 1.330 0.047 -1.7600 0.4180 -0.6665 38174TIP3 H224586 2.175 1.429 0.035 0.4654 -1.6054 2.3871 38175TIP3 OH224587 5.934 8.314 19.678 0.5199 -0.3376 0.7651 38175TIP3 H124588 5.964 8.372 19.749 3.3232 1.2759 -1.5072 38175TIP3 H224589 6.015 8.274 19.645 -0.8095 -1.7955 -0.8656 38176TIP3 OH224590 4.197 0.216 21.844 0.5169 -0.0759 -0.2941 38176TIP3 H124591 4.280 0.244 21.805 0.1862 0.6265 -0.5083 38176TIP3 H224592 4.184 0.274 21.919 1.4273 -1.7706 1.2628 38177TIP3 OH224593 0.416 5.377 2.080 -0.2224 -0.0318 -0.0591 38177TIP3 H124594 0.467 5.296 2.070 0.5937 0.1071 2.3236 38177TIP3 H224595 0.479 5.440 2.115 -1.6275 0.6608 1.2952 38178TIP3 OH224596 1.583 4.114 19.610 0.7540 0.3637 -0.7095 38178TIP3 H124597 1.664 4.157 19.584 1.5116 -0.3104 0.4711 38178TIP3 H224598 1.593 4.023 19.580 0.4594 0.2637 -0.5142 38179TIP3 OH224599 1.452 4.638 22.188 0.3582 0.2348 0.4064 38179TIP3 H124600 1.513 4.565 22.176 0.3895 0.5786 -2.0997 38179TIP3 H224601 1.494 4.712 22.144 -0.6258 1.2279 1.0671 38180TIP3 OH224602 11.209 0.221 20.970 0.0059 -0.1251 0.4227 38180TIP3 H124603 11.216 0.282 20.896 -1.4073 -1.7275 -1.1268 38180TIP3 H224604 11.242 0.138 20.936 0.1556 -0.6971 1.8904 38181TIP3 OH224605 10.225 8.949 0.448 -0.3169 0.1772 -0.1884 38181TIP3 H124606 10.270 8.945 0.533 0.6321 0.5996 -0.6548 38181TIP3 H224607 10.147 8.895 0.460 -0.2012 0.2308 0.9547 38182TIP3 OH224608 0.613 8.994 2.963 -0.5623 0.4631 -0.0950 38182TIP3 H124609 0.685 8.969 2.905 -1.4859 0.3100 -1.2013 38182TIP3 H224610 0.652 8.992 3.051 0.7057 0.1171 -0.6375 38183TIP3 OH224611 5.689 9.855 21.971 -0.0529 0.0738 0.6020 38183TIP3 H124612 5.745 9.879 22.046 0.5262 -0.6255 0.4018 38183TIP3 H224613 5.615 9.808 22.011 -0.7638 1.3959 0.9150 38184TIP3 OH224614 4.481 1.095 2.292 0.1604 0.0131 -0.0918 38184TIP3 H124615 4.571 1.086 2.261 0.1750 -2.0481 0.3831 38184TIP3 H224616 4.450 1.005 2.302 -1.2671 0.6392 1.7434 38185TIP3 OH224617 7.939 8.070 19.778 0.3401 0.4675 0.1689 38185TIP3 H124618 7.905 8.152 19.815 -2.4119 -0.4697 -0.0172 38185TIP3 H224619 7.876 8.046 19.710 -0.3607 -2.9520 1.7795 38186TIP3 OH224620 10.784 1.000 1.038 0.2570 0.6105 0.0092 38186TIP3 H124621 10.748 0.914 1.013 1.5970 0.2660 -0.8206 38186TIP3 H224622 10.750 1.060 0.972 -1.9876 1.0817 1.4781 38187TIP3 OH224623 4.697 7.786 0.054 -0.0828 0.3311 0.0457 38187TIP3 H124624 4.673 7.845 -0.018 -0.4435 1.4118 1.0143 38187TIP3 H224625 4.767 7.831 0.100 0.5248 -0.6055 0.0663 38188TIP3 OH224626 7.316 5.243 20.453 0.0066 -0.0346 0.0151 38188TIP3 H124627 7.382 5.203 20.397 0.0259 0.9693 -0.6968 38188TIP3 H224628 7.356 5.245 20.540 1.1461 1.0456 -0.5114 38189TIP3 OH224629 5.849 3.195 22.344 -0.4715 0.2164 0.0416 38189TIP3 H124630 5.771 3.250 22.330 0.1690 1.3513 0.7217 38189TIP3 H224631 5.920 3.258 22.357 0.6681 -0.7941 -1.0786 38190TIP3 OH224632 11.544 8.606 21.451 0.1310 0.3695 0.0208 38190TIP3 H124633 11.568 8.513 21.451 1.0405 0.5821 0.9313 38190TIP3 H224634 11.510 8.621 21.539 -0.2091 0.8572 -0.1946 38191TIP3 OH224635 5.115 6.449 0.031 0.4311 -0.0015 -0.5735 38191TIP3 H124636 5.210 6.459 0.029 0.5511 -1.1415 -1.3509 38191TIP3 H224637 5.089 6.482 0.117 1.3256 1.8728 -0.9698 38192TIP3 OH224638 3.564 1.993 0.588 -0.7037 0.2375 0.1222 38192TIP3 H124639 3.576 1.921 0.649 -0.5820 0.6611 0.6027 38192TIP3 H224640 3.478 2.029 0.608 -0.1071 1.2452 0.9882 38193TIP3 OH224641 7.704 4.390 1.848 0.0587 -0.1778 0.0066 38193TIP3 H124642 7.712 4.444 1.926 -0.5650 -1.8283 1.2574 38193TIP3 H224643 7.611 4.396 1.824 0.0924 -0.2780 -0.1510 38194TIP3 OH224644 8.910 11.072 19.148 -0.3366 -0.2782 -0.2280 38194TIP3 H124645 8.916 11.153 19.200 0.1872 -0.8016 0.5555 38194TIP3 H224646 8.998 11.061 19.112 -0.4961 -0.3282 -0.5986 38195TIP3 OH224647 11.469 5.640 21.373 0.7014 -0.4883 -0.0413 38195TIP3 H124648 11.483 5.600 21.459 0.2915 -0.5302 0.0099 38195TIP3 H224649 11.492 5.572 21.310 1.2685 -0.3671 0.0279 38196TIP3 OH224650 5.161 7.623 3.097 0.1392 -0.0477 0.5319 38196TIP3 H124651 5.156 7.614 3.002 2.0529 0.1339 0.3677 38196TIP3 H224652 5.113 7.548 3.131 1.9496 -1.8448 -0.6372 38197TIP3 OH224653 7.266 4.751 21.781 0.3664 -0.2472 0.1861 38197TIP3 H124654 7.273 4.660 21.811 -0.5116 -1.1085 -1.9817 38197TIP3 H224655 7.190 4.786 21.828 1.3851 -0.2117 1.8923 38198TIP3 OH224656 9.351 4.127 18.726 0.4386 0.5405 -0.1620 38198TIP3 H124657 9.361 4.040 18.688 -1.5708 0.7723 -1.4288 38198TIP3 H224658 9.279 4.166 18.675 -1.1968 1.5794 2.7419 38199TIP3 OH224659 1.951 3.841 2.664 -0.6311 -0.2240 0.7408 38199TIP3 H124660 1.972 3.857 2.572 0.0638 0.1725 0.9675 38199TIP3 H224661 1.872 3.892 2.679 0.6940 1.8638 1.0466 38200TIP3 OH224662 8.740 3.292 2.102 0.3084 -0.2712 0.4061 38200TIP3 H124663 8.777 3.375 2.074 -1.0708 -0.2755 -1.7304 38200TIP3 H224664 8.778 3.227 2.042 -1.5441 -0.5395 -0.5600 38201TIP3 OH224665 4.847 0.586 3.036 -0.3389 0.0603 -0.1022 38201TIP3 H124666 4.808 0.672 3.022 -0.8822 0.0193 1.0720 38201TIP3 H224667 4.774 0.525 3.027 -0.0024 -0.2647 -0.6961 38202TIP3 OH224668 3.737 8.886 1.905 -0.5676 0.1349 -0.4787 38202TIP3 H124669 3.782 8.964 1.936 0.1422 -0.3381 -0.2899 38202TIP3 H224670 3.694 8.851 1.984 0.8809 -0.8278 -0.0757 38203TIP3 OH224671 5.069 4.436 0.440 0.3793 -0.3014 -0.3460 38203TIP3 H124672 5.030 4.362 0.393 0.9267 -0.4764 -0.5317 38203TIP3 H224673 5.113 4.487 0.372 -1.1671 0.9797 -0.4444 38204TIP3 OH224674 7.374 3.459 1.267 0.2529 0.3783 0.0203 38204TIP3 H124675 7.426 3.380 1.279 -1.7989 -0.8296 2.0244 38204TIP3 H224676 7.285 3.432 1.292 -1.1358 2.5730 -2.1480 38205TIP3 OH224677 10.429 4.907 0.970 0.1969 0.0246 -0.5581 38205TIP3 H124678 10.367 4.840 0.998 1.4438 0.3187 3.6860 38205TIP3 H224679 10.378 4.966 0.915 -2.4110 -1.4228 0.1364 38206TIP3 OH224680 10.782 7.191 19.922 -0.4075 -0.1032 0.3053 38206TIP3 H124681 10.771 7.226 20.010 0.4412 0.8314 0.0670 38206TIP3 H224682 10.824 7.263 19.874 -0.8451 -0.6073 -0.8486 38207TIP3 OH224683 1.936 5.097 19.886 0.3292 -0.4595 0.7318 38207TIP3 H124684 1.875 5.041 19.934 1.0344 -1.1248 0.8734 38207TIP3 H224685 1.942 5.176 19.939 0.4454 -0.8429 1.2935 38208TIP3 OH224686 1.967 10.659 20.775 0.5494 -0.1476 -0.3983 38208TIP3 H124687 2.044 10.624 20.819 0.7409 0.7871 0.0293 38208TIP3 H224688 2.002 10.706 20.699 0.6445 2.1866 0.9918 38209TIP3 OH224689 11.104 4.008 19.994 0.6065 0.1685 -0.1109 38209TIP3 H124690 11.095 4.005 19.898 -1.8482 0.1905 0.0537 38209TIP3 H224691 11.103 3.917 20.021 1.6136 0.1502 -0.1055 38210TIP3 OH224692 6.225 4.906 19.277 -0.3623 -0.4336 0.6785 38210TIP3 H124693 6.240 4.908 19.371 -1.4325 1.7923 0.8481 38210TIP3 H224694 6.307 4.936 19.239 -0.7692 1.2636 1.0685 38211TIP3 OH224695 4.655 6.949 18.431 0.1250 0.2362 -0.0342 38211TIP3 H124696 4.563 6.940 18.404 0.6587 -1.2154 -1.5310 38211TIP3 H224697 4.671 7.044 18.430 -1.1143 0.4582 -0.6059 38212TIP3 OH224698 5.207 9.270 22.475 0.0495 -0.5954 -0.2046 38212TIP3 H124699 5.159 9.259 22.557 0.6476 0.9220 0.3918 38212TIP3 H224700 5.166 9.346 22.433 0.2028 -0.9292 -0.9871 38213TIP3 OH224701 11.540 3.976 18.579 0.2526 0.1947 0.5547 38213TIP3 H124702 11.503 4.064 18.583 -1.0828 -0.1920 -1.3931 38213TIP3 H224703 11.479 3.928 18.522 1.0561 -1.9319 1.4017 38214TIP3 OH224704 1.583 8.462 2.127 0.0360 -0.0510 0.5413 38214TIP3 H124705 1.642 8.518 2.177 0.7500 -0.2420 -0.0725 38214TIP3 H224706 1.583 8.379 2.174 -2.1961 0.8350 2.3328 38215TIP3 OH224707 8.192 6.046 21.230 -0.5173 0.2354 -0.6658 38215TIP3 H124708 8.245 6.072 21.155 -1.1871 0.9854 -0.8925 38215TIP3 H224709 8.143 6.125 21.254 -2.7004 -0.8066 -1.4500 38216TIP3 OH224710 6.078 4.079 0.431 0.2938 0.1926 0.3482 38216TIP3 H124711 6.140 4.129 0.483 -0.2051 2.1775 -0.8659 38216TIP3 H224712 5.995 4.086 0.479 0.6154 -1.1279 1.1511 38217TIP3 OH224713 5.180 0.336 19.767 -0.0826 -0.0036 0.4914 38217TIP3 H124714 5.093 0.346 19.728 0.3516 -1.3771 -0.9320 38217TIP3 H224715 5.165 0.340 19.862 -1.7108 -0.3789 0.2699 38218TIP3 OH224716 3.784 11.246 20.861 0.2657 0.2298 0.6131 38218TIP3 H124717 3.844 11.173 20.852 0.1558 0.2125 -0.0095 38218TIP3 H224718 3.739 11.231 20.945 1.5559 0.5720 1.3869 38219TIP3 OH224719 2.147 3.470 21.514 0.5848 0.6835 -0.4108 38219TIP3 H124720 2.156 3.525 21.592 -1.4678 -2.1821 2.0897 38219TIP3 H224721 2.081 3.515 21.460 -2.9611 -0.2093 2.7378 38220TIP3 OH224722 5.138 1.924 18.727 -0.5514 -0.0006 -1.1801 38220TIP3 H124723 5.189 1.981 18.670 0.6247 0.6101 0.4051 38220TIP3 H224724 5.064 1.978 18.755 -0.3477 0.1851 -0.9973 38221TIP3 OH224725 5.461 8.306 19.829 0.1532 -0.3975 -0.0505 38221TIP3 H124726 5.437 8.324 19.920 -1.0579 1.6685 -0.7091 38221TIP3 H224727 5.467 8.392 19.789 2.5528 -1.1486 -1.5306 38222TIP3 OH224728 3.282 9.724 1.778 0.6067 0.1019 -0.2714 38222TIP3 H124729 3.238 9.666 1.840 -0.0290 0.6261 -0.2154 38222TIP3 H224730 3.318 9.794 1.833 -1.0731 1.2680 -0.5795 38223TIP3 OH224731 7.664 8.266 20.581 0.3592 0.1744 -0.0447 38223TIP3 H124732 7.756 8.285 20.596 0.4543 -0.8621 0.8284 38223TIP3 H224733 7.661 8.171 20.569 -0.4926 0.2969 -0.9166 38224TIP3 OH224734 10.271 6.411 0.171 -0.3315 -0.2177 -0.4400 38224TIP3 H124735 10.298 6.404 0.079 0.7643 -2.2118 -0.0161 38224TIP3 H224736 10.330 6.352 0.218 -0.3460 1.3502 1.6845 38225TIP3 OH224737 1.879 6.496 3.382 0.2631 -0.4293 -0.1104 38225TIP3 H124738 1.931 6.541 3.316 -0.7489 0.0013 -0.6399 38225TIP3 H224739 1.842 6.567 3.436 0.4771 -0.7390 0.4574 38226TIP3 OH224740 0.825 3.201 21.585 0.0712 0.6427 0.3561 38226TIP3 H124741 0.903 3.257 21.584 -0.2931 1.1592 -1.5242 38226TIP3 H224742 0.859 3.114 21.565 0.1948 0.8346 -0.2842 38227TIP3 OH224743 1.894 8.767 1.685 0.5839 0.0188 -0.6654 38227TIP3 H124744 1.831 8.835 1.708 1.1411 0.1441 0.5414 38227TIP3 H224745 1.979 8.805 1.707 0.8934 -1.1020 0.1269 38228TIP3 OH224746 3.269 8.793 20.495 0.1612 0.4229 0.4955 38228TIP3 H124747 3.236 8.835 20.415 -1.0796 -0.1639 0.6775 38228TIP3 H224748 3.229 8.842 20.566 -0.0283 -0.0651 0.7293 38229TIP3 OH224749 8.396 4.533 19.764 0.3127 0.5130 -0.2934 38229TIP3 H124750 8.391 4.466 19.696 -0.2546 0.6007 -0.3473 38229TIP3 H224751 8.489 4.551 19.774 0.6771 -1.9640 1.3835 38230TIP3 OH224752 3.383 9.284 1.431 -0.1014 -0.7755 -0.2040 38230TIP3 H124753 3.475 9.273 1.454 0.2729 1.2956 -0.4653 38230TIP3 H224754 3.337 9.289 1.515 0.3422 0.2382 -0.0030 38231TIP3 OH224755 4.274 4.619 0.494 -0.0993 0.3708 0.1197 38231TIP3 H124756 4.295 4.674 0.418 0.1668 0.5817 0.3441 38231TIP3 H224757 4.285 4.529 0.463 1.1016 0.4779 0.2195 38232TIP3 OH224758 8.640 10.127 22.041 -0.2820 -0.3997 0.3817 38232TIP3 H124759 8.729 10.155 22.021 -0.8002 1.9224 0.9367 38232TIP3 H224760 8.642 10.107 22.135 -0.2977 -0.5484 0.3513 38233TIP3 OH224761 7.062 1.546 2.381 -0.3864 0.5090 -0.2409 38233TIP3 H124762 7.033 1.462 2.415 -0.2449 0.3129 -0.6009 38233TIP3 H224763 6.982 1.597 2.370 -0.8287 -0.6390 -2.8951 38234TIP3 OH224764 0.770 3.525 3.057 -0.0701 -0.6196 0.5739 38234TIP3 H124765 0.763 3.455 2.992 -1.9228 -0.2933 0.3556 38234TIP3 H224766 0.842 3.498 3.114 -0.2054 -2.2851 0.0026 38235TIP3 OH224767 2.042 5.287 20.051 -0.1553 -0.0579 -0.1156 38235TIP3 H124768 2.117 5.344 20.034 0.2488 -1.1423 -2.4758 38235TIP3 H224769 1.988 5.336 20.112 0.9861 2.0966 -0.7152 38236TIP3 OH224770 9.893 1.245 0.463 0.2600 0.1572 -0.3512 38236TIP3 H124771 9.897 1.155 0.430 0.0475 0.0765 -0.1596 38236TIP3 H224772 9.982 1.278 0.452 0.7109 -0.5534 0.9275 38237TIP3 OH224773 3.905 6.066 22.488 -0.4744 -0.1205 0.2174 38237TIP3 H124774 3.978 6.042 22.546 -1.6772 -1.0707 1.3838 38237TIP3 H224775 3.947 6.113 22.416 1.2567 -0.3503 1.0207 38238TIP3 OH224776 2.477 0.345 0.677 -0.1204 -0.3548 -0.5827 38238TIP3 H124777 2.506 0.262 0.637 0.9699 -0.3798 0.2166 38238TIP3 H224778 2.557 0.384 0.712 -0.5940 1.1302 -1.0821 38239TIP3 OH224779 1.330 10.968 19.652 -0.1020 -0.2957 -0.3552 38239TIP3 H124780 1.263 10.999 19.591 0.5944 -2.0470 -2.1134 38239TIP3 H224781 1.409 10.960 19.598 0.2027 -3.2564 0.3702 38240TIP3 OH224782 4.580 10.086 2.340 -0.5173 0.2109 -0.5525 38240TIP3 H124783 4.555 10.134 2.262 0.6506 0.9817 -0.4889 38240TIP3 H224784 4.504 10.092 2.398 -1.7489 -1.1676 -1.9546 38241TIP3 OH224785 7.369 1.984 19.789 0.0597 0.1610 -0.4085 38241TIP3 H124786 7.297 1.953 19.734 0.3174 -1.1451 -0.0427 38241TIP3 H224787 7.364 2.080 19.784 -1.3502 0.0822 -0.8342 38242TIP3 OH224788 9.183 11.151 20.693 0.0803 0.1338 0.3893 38242TIP3 H124789 9.104 11.186 20.653 0.9471 -1.0160 -2.6042 38242TIP3 H224790 9.221 11.226 20.739 -0.9822 1.6558 -1.0604 38243TIP3 OH224791 0.597 11.115 3.124 -0.7166 -0.0860 0.5250 38243TIP3 H124792 0.650 11.147 3.051 -0.1767 0.8930 1.3110 38243TIP3 H224793 0.658 11.063 3.177 -0.6533 0.6227 1.1651 38244TIP3 OH224794 0.904 7.947 0.029 -0.4620 -0.7553 -0.2708 38244TIP3 H124795 0.950 7.936 0.112 -1.5082 0.5338 0.5178 38244TIP3 H224796 0.814 7.921 0.049 -0.9355 0.4615 -0.7310 38245TIP3 OH224797 0.758 10.450 20.010 -0.0647 0.0804 -0.7914 38245TIP3 H124798 0.674 10.446 19.965 -0.8966 0.1133 0.6767 38245TIP3 H224799 0.743 10.509 20.084 0.6187 -1.4841 0.6848 38246TIP3 OH224800 2.732 1.970 22.476 0.0870 -0.2572 0.3197 38246TIP3 H124801 2.804 1.916 22.442 1.1152 1.1605 0.1367 38246TIP3 H224802 2.653 1.920 22.457 0.8779 -1.0071 -1.1783 38247TIP3 OH224803 9.927 8.754 1.045 -0.1493 0.1878 -0.1015 38247TIP3 H124804 10.019 8.751 1.068 -0.1526 -0.5259 -0.1795 38247TIP3 H224805 9.899 8.663 1.040 -0.8372 0.3907 -0.1679 38248TIP3 OH224806 3.188 0.375 19.273 -0.1340 -0.0906 0.6229 38248TIP3 H124807 3.247 0.438 19.232 -1.7979 0.2507 -1.4018 38248TIP3 H224808 3.244 0.324 19.332 1.9736 0.7890 -0.5224 38249TIP3 OH224809 1.342 7.940 2.885 -0.0853 -0.0859 0.2178 38249TIP3 H124810 1.405 7.964 2.818 -1.9754 0.7169 -1.3734 38249TIP3 H224811 1.320 7.849 2.866 -0.5012 0.0919 -0.1607 38250TIP3 OH224812 5.408 9.555 20.085 -0.1346 0.4346 0.2090 38250TIP3 H124813 5.381 9.465 20.102 -2.1949 0.9637 0.0279 38250TIP3 H224814 5.465 9.577 20.158 1.3869 -1.3653 -0.3506 38251TIP3 OH224815 2.484 3.178 3.023 0.2575 -0.3771 -0.4197 38251TIP3 H124816 2.505 3.121 3.097 -0.4050 -0.4155 -0.2580 38251TIP3 H224817 2.566 3.182 2.972 0.3236 -1.4397 -0.4162 38252TIP3 OH224818 6.443 2.402 0.432 0.0014 0.4547 -0.2283 38252TIP3 H124819 6.396 2.484 0.443 0.4467 0.5276 1.3196 38252TIP3 H224820 6.421 2.351 0.510 1.8303 0.1702 0.1342 38253TIP3 OH224821 2.729 6.991 0.800 -0.0496 -0.1148 -0.0197 38253TIP3 H124822 2.712 7.008 0.707 0.8688 0.2715 -0.1247 38253TIP3 H224823 2.728 7.077 0.841 2.1507 0.0352 -0.1365 38254TIP3 OH224824 4.954 7.544 0.741 0.1936 0.0364 -0.5613 38254TIP3 H124825 5.015 7.527 0.669 1.2962 1.4487 -0.0116 38254TIP3 H224826 4.868 7.525 0.704 0.8777 -1.2113 -1.6210 38255TIP3 OH224827 7.693 10.855 21.866 -0.1055 -0.6620 -0.2854 38255TIP3 H124828 7.753 10.781 21.859 -3.4242 -3.5541 -1.7535 38255TIP3 H224829 7.724 10.917 21.800 0.0766 -3.1058 -2.6810 38256TIP3 OH224830 8.646 7.633 0.523 -0.5142 0.1478 -0.3375 38256TIP3 H124831 8.736 7.602 0.525 0.0585 1.6739 2.4608 38256TIP3 H224832 8.647 7.709 0.465 0.1291 0.4025 -0.0048 38257TIP3 OH224833 6.675 10.234 3.071 -0.3304 -0.4195 -0.0171 38257TIP3 H124834 6.670 10.329 3.057 0.9092 -0.2522 0.5203 38257TIP3 H224835 6.584 10.205 3.068 -0.7826 0.8650 0.3056 38258TIP3 OH224836 11.356 10.369 19.172 -0.4756 0.5049 -0.2615 38258TIP3 H124837 11.323 10.451 19.135 -0.8240 0.1317 -0.7965 38258TIP3 H224838 11.291 10.303 19.148 -0.6040 0.2042 0.8559 38259TIP3 OH224839 1.393 5.142 3.157 0.5858 0.2164 0.3318 38259TIP3 H124840 1.400 5.152 3.252 0.8826 -1.0632 0.4639 38259TIP3 H224841 1.300 5.147 3.138 0.5053 0.2250 0.7317 38260TIP3 OH224842 8.119 0.310 1.057 -0.5122 -0.3579 -0.2319 38260TIP3 H124843 8.146 0.221 1.078 -1.5852 -1.3377 -2.6378 38260TIP3 H224844 8.080 0.343 1.138 2.5624 -0.9165 1.6075 38261TIP3 OH224845 0.649 9.498 22.078 0.0634 -0.1553 0.2488 38261TIP3 H124846 0.627 9.500 21.985 2.0084 -0.9417 -0.2693 38261TIP3 H224847 0.645 9.589 22.106 0.9851 0.2873 -0.9927 38262TIP3 OH224848 5.986 9.411 1.602 0.0627 0.2504 -0.2715 38262TIP3 H124849 5.960 9.379 1.688 -2.6344 -1.2568 -1.5125 38262TIP3 H224850 6.053 9.477 1.620 -0.1654 -0.2317 2.9222 38263TIP3 OH224851 1.696 3.813 21.270 0.0098 0.2700 0.5409 38263TIP3 H124852 1.693 3.897 21.223 -0.1615 0.2307 0.4833 38263TIP3 H224853 1.612 3.808 21.316 -0.0611 0.0379 0.3849 38264TIP3 OH224854 7.294 2.211 3.005 0.3526 -0.1578 0.4786 38264TIP3 H124855 7.305 2.174 3.093 -0.2954 -0.2436 0.5296 38264TIP3 H224856 7.245 2.292 3.018 2.7509 1.3856 0.4867 38265TIP3 OH224857 5.665 9.902 20.517 0.3599 0.4653 -0.3542 38265TIP3 H124858 5.616 9.937 20.591 -1.1743 -0.6569 -0.7597 38265TIP3 H224859 5.729 9.842 20.556 -0.6928 -0.4130 0.0911 38266TIP3 OH224860 3.923 1.784 0.495 0.0149 0.0016 0.0577 38266TIP3 H124861 4.018 1.772 0.490 0.2023 1.5963 -1.3937 38266TIP3 H224862 3.912 1.874 0.526 -1.0737 -0.5584 1.3982 38267TIP3 OH224863 0.651 8.197 20.685 0.7638 -0.3034 -0.0256 38267TIP3 H124864 0.735 8.152 20.672 1.6897 0.1841 3.3963 38267TIP3 H224865 0.619 8.165 20.769 -0.5352 2.4349 0.6336 38268TIP3 OH224866 3.663 2.472 2.643 -0.0823 0.0820 -0.1917 38268TIP3 H124867 3.707 2.540 2.694 -0.6857 0.4489 -0.1511 38268TIP3 H224868 3.657 2.509 2.555 0.9751 -0.5567 -0.5634 38269TIP3 OH224869 4.887 7.715 20.540 0.2585 -0.3279 -0.2410 38269TIP3 H124870 4.797 7.710 20.574 0.0469 -0.6256 -0.8385 38269TIP3 H224871 4.909 7.625 20.518 0.7762 -0.2817 0.0725 38270TIP3 OH224872 1.196 2.753 20.724 0.2303 -0.0018 -0.4472 38270TIP3 H124873 1.235 2.825 20.674 -0.6789 0.2554 -0.8001 38270TIP3 H224874 1.251 2.678 20.704 0.7851 0.4373 -0.6133 38271TIP3 OH224875 3.156 4.548 21.033 0.0451 -0.3749 0.0382 38271TIP3 H124876 3.150 4.643 21.038 0.0131 -0.4213 1.1213 38271TIP3 H224877 3.065 4.518 21.038 0.0045 -0.4582 -0.9064 38272TIP3 OH224878 8.776 7.176 1.175 -0.3895 -0.2493 0.3782 38272TIP3 H124879 8.768 7.156 1.081 -0.3339 -0.3544 0.3953 38272TIP3 H224880 8.781 7.271 1.179 0.1880 -0.2708 0.2297 38273TIP3 OH224881 9.471 8.562 21.172 -0.4427 0.0181 -0.2914 38273TIP3 H124882 9.530 8.590 21.242 0.1742 -1.1942 -0.2872 38273TIP3 H224883 9.385 8.557 21.213 -0.5334 1.6092 -0.2396 38274TIP3 OH224884 2.299 9.164 21.631 -0.1671 0.1805 -0.0463 38274TIP3 H124885 2.283 9.253 21.601 0.3940 -0.0410 -1.0400 38274TIP3 H224886 2.251 9.158 21.714 -0.8458 1.1560 -0.3451 38275TIP3 OH224887 8.045 3.822 0.504 0.4592 0.5526 0.6669 38275TIP3 H124888 7.976 3.839 0.568 -0.1201 -0.5732 0.3642 38275TIP3 H224889 8.106 3.763 0.549 0.3402 0.2001 0.3702 38276TIP3 OH224890 8.999 4.095 0.917 0.1718 0.6896 0.1437 38276TIP3 H124891 8.937 4.124 0.983 0.1268 1.9102 -0.4043 38276TIP3 H224892 8.947 4.041 0.857 0.4339 -1.3210 1.6335 38277TIP3 OH224893 5.395 11.270 21.704 -0.2319 -0.6594 0.0155 38277TIP3 H124894 5.356 11.230 21.626 0.3320 1.9432 -1.7247 38277TIP3 H224895 5.479 11.305 21.673 -0.5491 1.5340 1.4234 38278TIP3 OH224896 3.224 5.452 21.230 0.0827 0.1798 -0.0211 38278TIP3 H124897 3.196 5.364 21.205 0.0236 0.2769 -0.3104 38278TIP3 H224898 3.219 5.453 21.325 0.7560 -0.3560 0.0279 38279TIP3 OH224899 5.218 5.397 18.950 -0.0461 -0.3093 0.2392 38279TIP3 H124900 5.184 5.313 18.981 -2.1306 0.8754 1.3804 38279TIP3 H224901 5.268 5.432 19.023 -0.5203 0.1271 0.3649 38280TIP3 OH224902 4.489 9.557 2.821 0.1709 0.2079 0.2526 38280TIP3 H124903 4.431 9.580 2.894 -1.9671 -1.0553 -0.9581 38280TIP3 H224904 4.525 9.641 2.793 1.0789 0.7263 2.7268 38281TIP3 OH224905 4.481 3.286 4.107 -0.0112 0.5286 0.3954 38281TIP3 H124906 4.533 3.322 4.036 0.2478 -0.2794 0.1625 38281TIP3 H224907 4.405 3.246 4.064 0.3451 -0.3130 0.5209 38282TIP3 OH224908 10.448 0.309 21.686 0.3553 0.4603 -0.3462 38282TIP3 H124909 10.530 0.353 21.665 -0.0693 1.6143 0.3129 38282TIP3 H224910 10.474 0.229 21.731 1.1262 1.0634 0.3179 38283TIP3 OH224911 6.472 7.299 19.528 0.2188 0.5982 -0.8449 38283TIP3 H124912 6.390 7.345 19.548 -0.9402 -1.4493 -0.6675 38283TIP3 H224913 6.455 7.255 19.445 1.1864 0.1890 -0.8372 38284TIP3 OH224914 4.976 10.563 20.548 -0.5107 -0.1589 0.2973 38284TIP3 H124915 5.009 10.609 20.625 0.2989 3.7525 -2.0787 38284TIP3 H224916 5.054 10.526 20.507 -0.4770 0.3979 -0.1557 38285TIP3 OH224917 0.749 10.108 0.365 -0.4115 -0.1806 0.2657 38285TIP3 H124918 0.759 10.061 0.447 -0.6098 -0.9186 -0.1216 38285TIP3 H224919 0.808 10.064 0.304 -0.4949 0.1633 -0.0730 38286TIP3 OH224920 6.717 5.548 4.306 -0.6061 -0.5358 0.3236 38286TIP3 H124921 6.631 5.567 4.342 -0.3462 -0.4959 0.9249 38286TIP3 H224922 6.775 5.612 4.346 -0.2678 -0.6516 0.0274 38287TIP3 OH224923 6.876 0.872 19.617 -0.9083 0.3227 0.1466 38287TIP3 H124924 6.921 0.941 19.665 -1.5462 1.2571 -0.5496 38287TIP3 H224925 6.856 0.806 19.682 -1.0929 1.2210 1.0182 38288TIP3 OH224926 2.588 4.554 0.056 0.2854 0.5378 -0.3647 38288TIP3 H124927 2.512 4.592 0.011 -0.3442 -0.6950 -0.4052 38288TIP3 H224928 2.582 4.460 0.036 0.7234 0.1423 1.2411 38289TIP3 OH224929 6.738 7.026 20.465 0.8176 -0.3392 -0.5275 38289TIP3 H124930 6.747 7.121 20.460 -1.9971 0.0728 0.3620 38289TIP3 H224931 6.712 6.999 20.377 1.2435 -0.2706 -0.6807 38290TIP3 OH224932 10.738 2.225 21.633 -0.1632 0.2112 -0.2506 38290TIP3 H124933 10.794 2.225 21.710 -0.0915 0.8206 -0.3040 38290TIP3 H224934 10.695 2.310 21.633 -0.8990 -0.1476 -0.3587 38291TIP3 OH224935 5.276 7.286 21.117 0.4370 0.3463 -0.7241 38291TIP3 H124936 5.360 7.280 21.071 0.5181 -2.0423 -0.4103 38291TIP3 H224937 5.280 7.369 21.164 1.6183 1.4026 -2.5668 38292TIP3 OH224938 10.210 8.839 3.081 0.7363 -0.1948 -0.0490 38292TIP3 H124939 10.181 8.756 3.119 0.0297 -0.5622 -1.3384 38292TIP3 H224940 10.226 8.819 2.989 1.1549 0.9641 -0.2430 38293TIP3 OH224941 0.180 4.802 1.568 0.0140 0.1446 0.3986 38293TIP3 H124942 0.217 4.889 1.552 0.0365 -0.1627 -1.3995 38293TIP3 H224943 0.214 4.778 1.654 1.7385 1.0491 0.0275 38294TIP3 OH224944 9.174 4.050 2.458 -0.0351 0.9254 -0.4508 38294TIP3 H124945 9.142 3.994 2.387 0.8630 1.6519 -1.4479 38294TIP3 H224946 9.142 4.138 2.436 0.0703 1.1246 0.1613 38295TIP3 OH224947 10.045 10.747 18.929 0.2109 -0.2113 -0.1998 38295TIP3 H124948 10.026 10.666 18.978 1.3725 0.1102 0.8280 38295TIP3 H224949 10.094 10.801 18.990 1.5997 0.2832 -1.6736 38296TIP3 OH224950 1.787 7.576 22.396 -0.0759 -0.2446 0.3858 38296TIP3 H124951 1.766 7.497 22.347 -0.2147 0.0376 -0.0147 38296TIP3 H224952 1.869 7.607 22.357 0.7524 -0.9600 1.4811 38297TIP3 OH224953 10.872 5.980 22.056 0.4065 -0.1104 0.2186 38297TIP3 H124954 10.924 5.905 22.027 -1.3004 -0.8273 -1.1427 38297TIP3 H224955 10.791 5.942 22.090 -0.4334 1.1042 -0.3450 38298TIP3 OH224956 8.175 1.428 22.177 -0.0668 -0.6447 -0.4438 38298TIP3 H124957 8.171 1.333 22.165 0.4127 -0.8409 0.7097 38298TIP3 H224958 8.140 1.442 22.265 -0.0454 0.2340 -0.5690 38299TIP3 OH224959 2.733 9.975 20.727 0.2181 0.0154 -0.1393 38299TIP3 H124960 2.794 10.048 20.719 -0.1249 0.6077 2.0676 38299TIP3 H224961 2.719 9.965 20.821 0.0419 -2.7442 -0.3669 38300TIP3 OH224962 2.300 8.671 1.138 -0.3302 -0.1265 0.0018 38300TIP3 H124963 2.283 8.666 1.232 -1.8605 0.5581 -0.2093 38300TIP3 H224964 2.383 8.719 1.131 -1.3914 1.9936 0.9702 38301TIP3 OH224965 8.079 3.249 19.270 0.0207 -0.0017 -0.5446 38301TIP3 H124966 8.134 3.198 19.330 -0.1968 -0.9908 -1.1709 38301TIP3 H224967 8.127 3.332 19.259 -0.1296 0.3724 1.2821 38302TIP3 OH224968 4.259 7.258 2.903 0.0761 -0.0686 0.2521 38302TIP3 H124969 4.219 7.178 2.871 1.3694 -1.1405 1.2164 38302TIP3 H224970 4.272 7.311 2.824 0.0958 -1.2092 -0.5376 38303TIP3 OH224971 1.167 11.462 18.377 -0.0495 0.3309 -0.0291 38303TIP3 H124972 1.230 11.533 18.380 -0.6938 0.8746 1.3261 38303TIP3 H224973 1.092 11.493 18.428 -0.2750 -1.3799 0.7717 38304TIP3 OH224974 1.703 0.879 2.444 -0.5773 -0.2089 -0.2013 38304TIP3 H124975 1.773 0.836 2.394 -0.2798 -0.6601 0.5889 38304TIP3 H224976 1.623 0.856 2.396 -0.3486 -1.0827 -0.1946 38305TIP3 OH224977 0.851 2.003 21.602 -0.0232 0.7571 0.5409 38305TIP3 H124978 0.826 2.056 21.677 -1.0499 -0.9404 1.4463 38305TIP3 H224979 0.853 1.913 21.634 1.1658 0.1442 -1.0645 38306TIP3 OH224980 11.528 8.992 18.480 0.5064 0.1913 0.7894 38306TIP3 H124981 11.548 9.072 18.432 0.2214 0.5622 1.2816 38306TIP3 H224982 11.608 8.941 18.476 0.3479 -0.0017 -0.4884 38307TIP3 OH224983 5.009 7.653 20.233 0.3453 -1.0782 0.1425 38307TIP3 H124984 4.934 7.648 20.173 -0.0106 -0.8432 0.5707 38307TIP3 H224985 5.030 7.746 20.238 2.6011 -1.3263 -2.3606 38308TIP3 OH224986 1.697 7.943 0.265 0.1258 0.0611 -0.0171 38308TIP3 H124987 1.770 8.002 0.286 -1.9515 2.7325 0.2302 38308TIP3 H224988 1.724 7.898 0.185 2.4115 0.1993 0.6059 38309TIP3 OH224989 5.508 5.282 0.679 -0.5597 0.0974 0.0874 38309TIP3 H124990 5.520 5.353 0.742 -2.2557 1.4976 -1.0628 38309TIP3 H224991 5.473 5.209 0.731 -2.1115 1.2879 0.7962 38310TIP3 OH224992 3.959 5.770 16.751 -0.4780 0.5040 -0.4238 38310TIP3 H124993 3.869 5.762 16.719 -1.2048 2.8856 0.8130 38310TIP3 H224994 4.013 5.732 16.682 -2.4279 -1.7109 -0.8641 38311TIP3 OH224995 2.597 1.966 21.423 0.4741 0.2201 0.3221 38311TIP3 H124996 2.685 1.947 21.392 -0.5122 -2.3795 -1.1560 38311TIP3 H224997 2.574 2.048 21.379 1.6620 0.2615 -0.2811 38312TIP3 OH224998 0.794 8.054 21.330 0.8152 0.3786 0.2081 38312TIP3 H124999 0.808 7.972 21.378 1.2199 0.1601 -0.2629 38312TIP3 H225000 0.699 8.066 21.331 0.8718 0.9499 1.9625 38313TIP3 OH225001 10.766 3.097 2.478 -0.3315 0.5686 -0.5321 38313TIP3 H125002 10.796 3.020 2.429 -1.0784 -0.7890 1.0179 38313TIP3 H225003 10.842 3.123 2.530 -0.2760 0.4149 -0.5344 38314TIP3 OH225004 7.745 6.513 22.498 0.0868 0.1215 0.8390 38314TIP3 H125005 7.833 6.490 22.469 0.6017 -0.4470 2.7002 38314TIP3 H225006 7.690 6.441 22.468 0.5974 -0.4501 1.2462 38315TIP3 OH225007 8.022 6.460 22.491 0.0534 -0.2659 0.3825 38315TIP3 H125008 8.076 6.406 22.434 -1.0354 -0.7321 -0.2284 38315TIP3 H225009 8.015 6.409 22.572 0.3073 -0.3268 0.3675 38316TIP3 OH225010 0.630 6.385 0.911 -0.3206 0.9318 0.0025 38316TIP3 H125011 0.616 6.475 0.880 -1.0337 0.8542 0.0776 38316TIP3 H225012 0.610 6.389 1.005 -0.8757 0.5907 -0.0940 38317TIP3 OH225013 7.370 3.072 19.435 -0.1005 0.0436 -0.2999 38317TIP3 H125014 7.317 3.006 19.479 -2.2902 0.9376 -1.4810 38317TIP3 H225015 7.439 3.092 19.499 -1.7514 -0.4166 1.7626 38318TIP3 OH225016 4.751 10.363 2.736 -0.4111 0.1943 -0.0521 38318TIP3 H125017 4.657 10.349 2.731 -0.5120 -0.3707 2.1236 38318TIP3 H225018 4.761 10.439 2.794 0.4601 -0.7238 1.0542 38319TIP3 OH225019 7.195 8.576 20.538 -0.5125 0.0154 -0.1021 38319TIP3 H125020 7.231 8.532 20.615 -1.7263 -0.4023 0.2499 38319TIP3 H225021 7.205 8.512 20.468 0.0449 0.1635 -0.1594 38320TIP3 OH225022 0.961 3.157 1.734 0.5326 -0.3603 -0.2142 38320TIP3 H125023 0.920 3.215 1.670 -0.5823 -0.8353 0.0420 38320TIP3 H225024 1.040 3.126 1.691 -0.2104 -0.6948 -1.3750 38321TIP3 OH225025 5.931 9.810 20.046 0.2513 -0.3329 -0.8156 38321TIP3 H125026 5.848 9.763 20.036 -0.7245 0.8135 1.0522 38321TIP3 H225027 5.942 9.859 19.964 -0.0014 -1.8111 -1.7626 38322TIP3 OH225028 11.224 9.800 2.763 -0.2333 -0.1217 0.2319 38322TIP3 H125029 11.318 9.784 2.763 -0.2756 -0.3759 0.4492 38322TIP3 H225030 11.185 9.714 2.777 -0.4092 0.3934 3.5588 38323TIP3 OH225031 8.216 7.726 1.074 0.2097 -0.2182 -0.4815 38323TIP3 H125032 8.150 7.676 1.121 -0.2150 0.0977 -0.7409 38323TIP3 H225033 8.237 7.673 0.997 0.0755 -0.2016 -0.5292 38324TIP3 OH225034 9.781 9.729 0.960 0.1257 0.0924 0.2587 38324TIP3 H125035 9.806 9.779 0.882 0.8757 -0.2662 0.2612 38324TIP3 H225036 9.757 9.643 0.927 2.3490 -0.7156 0.5633 38325TIP3 OH225037 9.287 4.119 1.349 -0.2316 -0.5087 -0.8191 38325TIP3 H125038 9.198 4.110 1.382 -0.8900 0.0491 -2.3580 38325TIP3 H225039 9.310 4.210 1.367 0.1083 -0.6993 -0.2636 38326TIP3 OH225040 2.371 3.164 20.184 -0.0819 -0.0933 -0.2274 38326TIP3 H125041 2.355 3.257 20.168 0.2899 -0.1417 -0.9344 38326TIP3 H225042 2.312 3.119 20.123 -0.7783 -0.3346 0.6150 38327TIP3 OH225043 0.070 1.723 22.109 -0.1248 0.1687 -0.2275 38327TIP3 H125044 0.145 1.666 22.122 -0.2539 -0.0400 -0.3937 38327TIP3 H225045 -0.002 1.664 22.086 -0.0961 0.4515 -1.0850 38328TIP3 OH225046 7.465 5.629 21.785 0.4195 -0.1952 -0.6396 38328TIP3 H125047 7.403 5.592 21.722 -3.6087 -0.7962 3.2049 38328TIP3 H225048 7.435 5.719 21.798 0.4060 -0.4263 1.1271 38329TIP3 OH225049 5.748 7.734 16.757 0.3035 0.2041 0.0285 38329TIP3 H125050 5.767 7.678 16.682 0.7542 0.0616 0.2523 38329TIP3 H225051 5.685 7.798 16.723 1.1668 0.6772 -0.7039 38330TIP3 OH225052 1.100 5.484 18.534 0.1992 0.1016 -0.0087 38330TIP3 H125053 1.122 5.519 18.447 0.1085 0.3865 0.0831 38330TIP3 H225054 1.161 5.411 18.546 0.6639 0.4773 -0.0319 38331TIP3 OH225055 4.831 0.351 21.333 -0.0966 0.6440 0.8493 38331TIP3 H125056 4.895 0.345 21.263 -1.0364 -2.4717 0.0950 38331TIP3 H225057 4.883 0.350 21.414 0.8677 -0.2679 0.2377 38332TIP3 OH225058 6.194 5.551 19.129 0.0642 -0.5862 -0.2971 38332TIP3 H125059 6.137 5.609 19.079 0.4073 -0.2003 -0.2508 38332TIP3 H225060 6.142 5.523 19.203 0.7810 1.9622 1.2731 38333TIP3 OH225061 2.573 3.880 0.110 0.5585 0.0562 0.2342 38333TIP3 H125062 2.613 3.831 0.038 -0.6230 -0.4491 -0.1201 38333TIP3 H225063 2.634 3.950 0.130 1.3418 -0.3668 -0.6350 38334TIP3 OH225064 0.213 6.919 19.295 -0.2105 0.4871 -0.3244 38334TIP3 H125065 0.289 6.861 19.298 0.1733 0.8828 -1.7073 38334TIP3 H225066 0.209 6.948 19.204 -1.3779 1.3283 -0.0217 38335TIP3 OH225067 1.945 4.237 19.728 -0.8351 -0.7606 0.0264 38335TIP3 H125068 2.013 4.171 19.717 -0.4034 -0.2850 -0.2254 38335TIP3 H225069 1.985 4.302 19.787 -1.3373 -0.8353 0.4605 38336TIP3 OH225070 5.459 4.112 19.004 -0.1977 -0.1492 -0.0727 38336TIP3 H125071 5.402 4.104 19.081 0.1640 -0.7100 0.1473 38336TIP3 H225072 5.494 4.200 19.008 -2.0933 0.7019 -0.9541 38337TIP3 OH225073 9.588 8.201 2.382 0.1856 -0.3153 -0.2917 38337TIP3 H125074 9.660 8.226 2.439 0.0973 -0.5100 -0.0908 38337TIP3 H225075 9.611 8.237 2.297 0.5856 -0.4957 -0.2626 38338TIP3 OH225076 8.033 10.151 1.206 0.9467 0.2847 0.3686 38338TIP3 H125077 8.064 10.063 1.185 -0.9286 -0.1684 -0.7624 38338TIP3 H225078 7.978 10.175 1.132 -1.3326 1.0153 2.1626 38339TIP3 OH225079 7.386 1.911 22.398 -0.3805 -0.0195 0.1029 38339TIP3 H125080 7.325 1.845 22.429 0.0094 -1.3026 -1.6857 38339TIP3 H225081 7.363 1.923 22.306 0.3452 1.4831 0.0851 38340TIP3 OH225082 6.691 5.241 18.763 -0.1474 -0.3790 -0.0236 38340TIP3 H125083 6.702 5.162 18.708 0.7182 -1.0649 1.1014 38340TIP3 H225084 6.775 5.286 18.757 0.0526 -0.6065 0.9503 38341TIP3 OH225085 9.166 8.876 1.398 0.1116 0.1229 0.5184 38341TIP3 H125086 9.223 8.863 1.474 2.3062 1.7526 -0.7415 38341TIP3 H225087 9.130 8.964 1.410 2.9782 1.7868 -1.6883 38342TIP3 OH225088 6.511 3.336 19.793 -0.0420 0.0112 -0.1942 38342TIP3 H125089 6.418 3.358 19.789 0.1013 0.8381 0.6649 38342TIP3 H225090 6.512 3.241 19.809 -0.7698 0.1397 0.7330 38343TIP3 OH225091 1.091 8.215 21.429 0.2609 0.2066 0.3197 38343TIP3 H125092 1.046 8.230 21.346 0.2261 0.0397 0.3052 38343TIP3 H225093 1.020 8.195 21.491 0.2055 1.2565 0.6109 38344TIP3 OH225094 8.618 0.747 0.317 -0.0021 -0.2256 0.1766 38344TIP3 H125095 8.579 0.834 0.314 -0.5158 -0.4151 -3.5107 38344TIP3 H225096 8.703 0.760 0.358 -1.3320 1.3457 2.6504 38345TIP3 OH225097 11.216 0.128 2.575 0.4907 0.1820 -0.1436 38345TIP3 H125098 11.237 0.214 2.539 1.1762 0.2020 0.2847 38345TIP3 H225099 11.183 0.078 2.500 -1.3806 1.2671 -0.1069 38346TIP3 OH225100 5.542 10.164 2.587 -0.1006 -0.0682 0.5362 38346TIP3 H125101 5.495 10.089 2.550 -1.3051 0.8325 0.1497 38346TIP3 H225102 5.550 10.225 2.513 0.8447 0.2073 0.8484 38347TIP3 OH225103 5.971 1.532 3.867 0.0740 -0.1177 0.0490 38347TIP3 H125104 5.905 1.471 3.837 -2.8437 1.7502 2.0727 38347TIP3 H225105 6.021 1.484 3.933 -0.1893 -1.1387 -0.4878 38348TIP3 OH225106 4.671 9.965 2.860 -0.6977 -0.0959 0.1533 38348TIP3 H125107 4.758 10.005 2.852 -0.7860 -0.2819 -2.6652 38348TIP3 H225108 4.676 9.911 2.938 1.7228 -0.0736 0.0764 38349TIP3 OH225109 0.684 5.735 22.274 0.2651 0.1777 0.1855 38349TIP3 H125110 0.744 5.752 22.347 -0.1041 -0.3359 0.6245 38349TIP3 H225111 0.637 5.655 22.300 -0.5327 0.5049 -0.1916 38350TIP3 OH225112 2.752 9.360 19.634 -0.0014 -0.9606 0.2649 38350TIP3 H125113 2.848 9.360 19.638 0.0762 -0.1486 -1.0183 38350TIP3 H225114 2.724 9.368 19.726 1.2159 1.7710 0.5055 38351TIP3 OH225115 5.386 7.776 3.181 0.4572 -0.1252 0.3221 38351TIP3 H125116 5.367 7.855 3.130 1.4859 -0.8270 -1.2577 38351TIP3 H225117 5.315 7.716 3.159 1.3176 -0.7141 -1.0109 38352TIP3 OH225118 1.502 6.653 0.267 -0.7724 -0.1920 0.1169 38352TIP3 H125119 1.454 6.718 0.215 -0.7539 0.2982 0.6894 38352TIP3 H225120 1.594 6.672 0.250 -0.6936 1.2530 1.7631 38353TIP3 OH225121 8.177 7.638 21.706 -0.0013 -0.0030 -0.5984 38353TIP3 H125122 8.191 7.716 21.761 1.2252 1.5327 -2.9090 38353TIP3 H225123 8.141 7.673 21.624 3.1422 -1.3926 -2.7699 38354TIP3 OH225124 5.172 5.945 18.859 0.1112 0.0167 0.9019 38354TIP3 H125125 5.141 6.034 18.877 -0.3030 -0.0104 0.3273 38354TIP3 H225126 5.194 5.910 18.946 -1.1886 0.1301 1.2940 38355TIP3 OH225127 8.254 7.870 21.847 0.9112 0.1792 -0.1946 38355TIP3 H125128 8.208 7.921 21.780 -0.6019 0.8263 1.2606 38355TIP3 H225129 8.255 7.927 21.924 -3.2735 -2.6583 2.4126 38356TIP3 OH225130 7.676 3.289 21.376 -0.1380 0.5741 -0.9701 38356TIP3 H125131 7.627 3.208 21.363 0.6002 -0.0305 -0.1160 38356TIP3 H225132 7.767 3.265 21.357 -0.2596 2.0144 -3.9843 38357TIP3 OH225133 3.954 5.914 17.001 0.7067 -0.1185 -0.0183 38357TIP3 H125134 3.975 5.871 16.918 0.9579 0.2266 -0.1374 38357TIP3 H225135 4.038 5.921 17.046 0.3125 -1.9550 1.0777 38358TIP3 OH225136 0.231 0.554 20.614 0.0066 0.4467 0.7402 38358TIP3 H125137 0.321 0.528 20.636 0.5178 1.2057 -0.3273 38358TIP3 H225138 0.188 0.565 20.699 0.9887 0.2879 1.2794 38359TIP3 OH225139 7.819 1.503 19.945 -0.4018 -0.2724 0.1043 38359TIP3 H125140 7.856 1.459 19.868 1.0512 0.5734 0.2639 38359TIP3 H225141 7.896 1.531 19.995 -1.1955 2.4193 0.0055 38360TIP3 OH225142 7.140 10.420 1.947 -0.4580 -0.9196 -0.0571 38360TIP3 H125143 7.190 10.410 2.028 -1.3688 -0.7933 0.5422 38360TIP3 H225144 7.203 10.402 1.877 0.7287 0.4184 0.6112 38361TIP3 OH225145 4.848 4.269 21.850 0.2470 0.0112 0.1577 38361TIP3 H125146 4.915 4.212 21.815 0.3605 0.2207 0.0289 38361TIP3 H225147 4.788 4.283 21.777 1.7852 2.4417 -0.7652 38362TIP3 OH225148 2.377 3.085 1.573 0.5683 0.0759 0.7329 38362TIP3 H125149 2.288 3.079 1.606 -0.1445 -1.7544 -1.2467 38362TIP3 H225150 2.406 3.173 1.596 -1.6829 0.6675 1.5551 38363TIP3 OH225151 6.476 0.309 0.022 -0.6136 0.4611 0.5726 38363TIP3 H125152 6.445 0.395 0.049 0.4591 0.5467 1.6058 38363TIP3 H225153 6.488 0.261 0.104 0.7595 0.0278 0.1449 38364TIP3 OH225154 4.658 2.509 0.709 0.2070 -0.0168 0.1685 38364TIP3 H125155 4.728 2.444 0.715 -0.0740 -0.6194 -2.1897 38364TIP3 H225156 4.695 2.580 0.658 -0.5363 0.1984 -0.0811 38365TIP3 OH225157 9.189 3.734 20.511 -0.0619 0.6302 0.0044 38365TIP3 H125158 9.197 3.762 20.420 -0.0677 1.1625 0.1678 38365TIP3 H225159 9.219 3.809 20.562 1.1742 -0.1140 0.4149 38366TIP3 OH225160 0.737 1.193 0.872 0.3218 -0.0907 0.6920 38366TIP3 H125161 0.754 1.133 0.944 1.2415 1.3487 1.7484 38366TIP3 H225162 0.802 1.171 0.805 0.5542 -0.3487 1.0045 38367TIP3 OH225163 4.062 7.866 20.226 -0.1584 -0.3743 -0.4019 38367TIP3 H125164 3.983 7.853 20.174 0.1135 -0.7421 -0.7408 38367TIP3 H225165 4.047 7.817 20.306 -0.3212 -0.3434 -0.4139 38368TIP3 OH225166 7.347 5.447 1.344 0.3705 -0.5511 0.0404 38368TIP3 H125167 7.324 5.370 1.396 -0.0523 -0.5315 -0.1185 38368TIP3 H225168 7.376 5.511 1.409 -0.9678 -0.2295 0.3400 38369TIP3 OH225169 11.492 3.976 20.084 0.4654 0.0092 -0.9519 38369TIP3 H125170 11.573 3.926 20.082 0.5986 0.2409 -2.2126 38369TIP3 H225171 11.459 3.973 19.994 -0.9222 -0.0636 -0.4714 38370TIP3 OH225172 1.741 8.879 19.087 -0.1523 0.3184 -0.2623 38370TIP3 H125173 1.798 8.945 19.047 -2.6394 1.8477 -1.5559 38370TIP3 H225174 1.658 8.889 19.041 -1.1127 -2.7042 0.6278 38371TIP3 OH225175 3.998 5.544 20.637 -0.5898 0.7003 -0.2567 38371TIP3 H125176 4.087 5.578 20.647 -0.0229 -0.9240 0.6286 38371TIP3 H225177 3.959 5.554 20.724 -0.8959 0.4054 -0.3588 38372TIP3 OH225178 10.521 3.229 0.695 0.0492 0.7904 -0.3849 38372TIP3 H125179 10.503 3.209 0.603 -0.0234 1.6759 -0.5694 38372TIP3 H225180 10.472 3.309 0.712 -0.5571 0.2154 0.6475 38373TIP3 OH225181 0.580 9.602 1.991 0.1228 0.3156 -0.0047 38373TIP3 H125182 0.564 9.563 2.076 -0.4370 -0.3062 -0.3923 38373TIP3 H225183 0.496 9.600 1.946 0.6140 -0.2790 -0.9446 38374TIP3 OH225184 11.348 7.947 20.110 0.5756 0.3952 0.5771 38374TIP3 H125185 11.365 7.856 20.132 -1.6288 -0.4789 -0.8635 38374TIP3 H225186 11.308 7.984 20.188 -1.4452 -0.8569 0.2132 38375TIP3 OH225187 2.370 3.039 0.499 0.1432 -0.2959 -0.2913 38375TIP3 H125188 2.343 3.028 0.590 0.7924 0.4359 0.0062 38375TIP3 H225189 2.456 2.996 0.495 0.1891 -0.1827 -0.5102 38376TIP3 OH225190 6.928 11.263 1.939 0.1021 0.0438 0.8234 38376TIP3 H125191 6.993 11.307 1.995 0.2416 1.1199 -0.1350 38376TIP3 H225192 6.951 11.291 1.851 -1.5641 0.3177 0.4482 38377TIP3 OH225193 8.547 7.316 3.410 0.1328 0.2538 0.5655 38377TIP3 H125194 8.518 7.401 3.443 -1.3022 0.4668 -1.1493 38377TIP3 H225195 8.499 7.253 3.463 1.3381 0.4471 1.9701 38378TIP3 OH225196 3.177 1.616 2.304 -0.2595 0.2802 0.1040 38378TIP3 H125197 3.118 1.649 2.237 0.5162 -1.0582 -1.3005 38378TIP3 H225198 3.136 1.535 2.334 -0.3155 0.5816 0.8787 38379TIP3 OH225199 6.298 6.039 2.321 -0.2664 0.1535 0.0450 38379TIP3 H125200 6.229 6.101 2.345 -0.4524 0.1142 -0.3837 38379TIP3 H225201 6.328 6.069 2.235 -0.1840 -0.2054 -0.0500 38380TIP3 OH225202 8.625 8.233 4.182 -0.1061 0.3065 -0.4588 38380TIP3 H125203 8.673 8.304 4.225 1.1867 -0.8783 0.1407 38380TIP3 H225204 8.533 8.248 4.205 -0.0059 2.4007 -1.2915 38381TIP3 OH225205 3.642 8.940 3.096 0.9131 -0.4517 0.6491 38381TIP3 H125206 3.628 9.014 3.037 1.6830 -2.0221 -1.6318 38381TIP3 H225207 3.554 8.908 3.115 0.6395 0.2276 0.5737 38382TIP3 OH225208 3.191 1.720 2.880 0.7301 -0.9393 -0.4778 38382TIP3 H125209 3.131 1.725 2.806 -0.1561 -2.0427 0.1224 38382TIP3 H225210 3.228 1.632 2.875 0.9984 -0.8659 0.1217 38383TIP3 OH225211 2.167 2.055 20.137 0.2681 -0.1388 0.8600 38383TIP3 H125212 2.215 2.031 20.057 0.2881 -0.1914 0.8878 38383TIP3 H225213 2.186 1.985 20.198 -1.0990 -0.9754 0.3692 38384TIP3 OH225214 7.778 3.985 21.438 -0.2274 -0.2602 -0.1955 38384TIP3 H125215 7.736 3.942 21.363 -1.1206 0.3406 -0.0512 38384TIP3 H225216 7.734 4.069 21.445 -0.0055 -0.2245 0.8831 38385TIP3 OH225217 7.021 6.994 22.305 -0.3272 0.3994 -0.2108 38385TIP3 H125218 6.980 7.005 22.391 -0.7493 -3.7232 0.3385 38385TIP3 H225219 7.107 7.035 22.314 -0.3341 0.0551 2.2523 38386TIP3 OH225220 6.840 6.842 20.641 0.1427 -0.1923 0.5383 38386TIP3 H125221 6.786 6.802 20.708 -1.1199 0.3403 -0.1379 38386TIP3 H225222 6.778 6.886 20.582 1.2903 0.3441 -0.3182 38387TIP3 OH225223 2.429 5.767 0.336 -0.4467 0.1117 0.4989 38387TIP3 H125224 2.395 5.809 0.256 0.4790 -0.1098 -0.0292 38387TIP3 H225225 2.480 5.693 0.303 1.1037 0.8222 1.2112 38388TIP3 OH225226 3.610 1.698 21.077 0.0075 -0.0415 -0.1255 38388TIP3 H125227 3.527 1.693 21.031 -1.2953 3.4016 1.4514 38388TIP3 H225228 3.671 1.734 21.013 -0.4097 -0.1298 -0.5745 38389TIP3 OH225229 10.698 3.154 19.482 0.0483 0.0914 -0.5534 38389TIP3 H125230 10.661 3.241 19.497 1.6365 0.9917 -1.6500 38389TIP3 H225231 10.621 3.097 19.475 -1.0247 1.3847 0.1756 38390TIP3 OH225232 4.677 2.965 4.358 0.6897 0.2582 -0.5680 38390TIP3 H125233 4.748 2.963 4.422 -0.1085 -0.7244 0.3248 38390TIP3 H225234 4.618 3.034 4.390 0.5087 0.0693 -0.4957 38391TIP3 OH225235 4.052 2.567 21.567 0.2494 0.0951 -0.2175 38391TIP3 H125236 4.006 2.488 21.594 -1.5002 0.5805 -1.6048 38391TIP3 H225237 4.071 2.613 21.649 0.1614 -1.1255 0.5123 38392TIP3 OH225238 6.983 3.163 20.383 -0.0556 0.0859 0.3158 38392TIP3 H125239 7.075 3.175 20.406 -0.1115 1.0996 0.0860 38392TIP3 H225240 6.936 3.183 20.464 -0.1306 1.1455 0.0345 38393TIP3 OH225241 6.580 8.611 2.010 0.2014 0.2381 0.4170 38393TIP3 H125242 6.657 8.556 1.999 -0.4315 -0.5556 -0.2055 38393TIP3 H225243 6.563 8.645 1.922 0.9049 1.9072 0.8842 38394TIP3 OH225244 11.549 3.607 21.814 -0.3815 0.1704 -0.4073 38394TIP3 H125245 11.604 3.648 21.880 -1.9051 -0.8970 1.6640 38394TIP3 H225246 11.585 3.518 21.804 0.9709 0.8791 -2.4936 38395TIP3 OH225247 4.033 10.318 19.246 0.1728 -0.1041 -0.4162 38395TIP3 H125248 4.052 10.252 19.179 -1.8414 -1.6222 0.4223 38395TIP3 H225249 4.107 10.312 19.307 0.7063 -0.5724 -1.0910 38396TIP3 OH225250 3.379 7.011 19.329 -0.3544 -0.2231 -0.6822 38396TIP3 H125251 3.362 6.938 19.269 1.1709 -0.8283 -0.4233 38396TIP3 H225252 3.363 6.976 19.416 -0.4676 0.0173 -0.6052 38397TIP3 OH225253 11.325 -0.018 21.580 0.6058 0.5089 -0.3855 38397TIP3 H125254 11.245 0.014 21.621 0.5828 0.0829 -0.0928 38397TIP3 H225255 11.372 0.062 21.553 0.0544 0.7534 -0.6252 38398TIP3 OH225256 5.372 6.896 0.088 0.1978 0.6408 -0.5717 38398TIP3 H125257 5.454 6.932 0.053 0.1578 1.3328 0.0310 38398TIP3 H225258 5.355 6.819 0.033 0.9259 0.8405 -1.0998 38399TIP3 OH225259 1.338 10.079 22.184 0.6046 -0.4141 0.0647 38399TIP3 H125260 1.302 10.002 22.227 -0.2214 -1.1940 -1.8909 38399TIP3 H225261 1.266 10.143 22.185 0.9362 -0.0412 0.7477 38400TIP3 OH225262 1.935 2.048 18.935 0.1259 0.6058 -0.0474 38400TIP3 H125263 1.939 2.020 19.027 0.2418 -3.1620 -1.0044 38400TIP3 H225264 2.020 2.088 18.918 -0.3596 2.5690 1.7186 38401TIP3 OH225265 8.160 2.174 2.098 -0.1040 0.1512 -0.5225 38401TIP3 H125266 8.155 2.237 2.026 -0.9421 1.0660 0.3070 38401TIP3 H225267 8.088 2.199 2.156 0.2439 -0.8904 0.3835 38402TIP3 OH225268 1.535 1.569 0.097 0.1119 -0.3959 -0.6300 38402TIP3 H125269 1.466 1.634 0.089 -0.5544 -0.9994 0.0176 38402TIP3 H225270 1.565 1.578 0.188 1.4956 0.4442 -1.1407 38403TIP3 OH225271 6.532 7.015 2.662 0.4068 1.3124 0.1484 38403TIP3 H125272 6.564 7.002 2.573 -1.7473 1.1845 -0.6642 38403TIP3 H225273 6.611 7.034 2.713 1.9093 -0.3004 -1.4290 38404TIP3 OH225274 3.143 8.600 22.082 0.0033 -0.2424 -0.2253 38404TIP3 H125275 3.050 8.608 22.102 0.2236 1.6217 0.2414 38404TIP3 H225276 3.150 8.618 21.989 -0.2378 -1.8703 -0.5856 38405TIP3 OH225277 3.303 0.600 2.581 -0.2804 0.1240 -0.5885 38405TIP3 H125278 3.249 0.581 2.657 2.3699 -0.0113 1.4178 38405TIP3 H225279 3.318 0.695 2.586 0.6019 -0.0101 -0.3664 38406TIP3 OH225280 7.966 8.921 3.461 -0.1196 0.2532 -0.2743 38406TIP3 H125281 7.909 8.845 3.476 -0.8076 0.9198 0.6007 38406TIP3 H225282 7.997 8.945 3.548 0.0987 0.9725 -0.5409 38407TIP3 OH225283 4.764 2.996 21.994 -0.1774 0.0889 -0.4103 38407TIP3 H125284 4.774 2.901 21.989 -0.2027 0.1131 -0.9350 38407TIP3 H225285 4.746 3.013 22.086 1.6925 -0.2396 0.0702 38408TIP3 OH225286 5.360 5.373 3.100 0.4509 0.2814 0.6600 38408TIP3 H125287 5.454 5.387 3.114 0.6301 0.2863 -0.4395 38408TIP3 H225288 5.349 5.278 3.104 0.4158 0.3080 1.2650 38409TIP3 OH225289 3.068 9.821 0.225 -0.8478 0.8389 0.1551 38409TIP3 H125290 3.141 9.864 0.269 0.6328 0.2530 -1.6050 38409TIP3 H225291 3.049 9.744 0.279 1.2940 -0.1826 -0.4613 38410TIP3 OH225292 1.032 3.582 20.346 0.3369 0.1443 -0.1927 38410TIP3 H125293 0.981 3.636 20.286 1.9547 0.7061 -1.1375 38410TIP3 H225294 1.038 3.634 20.426 0.4759 0.6270 -0.5117 38411TIP3 OH225295 2.595 10.189 1.277 0.1170 -0.2877 -0.0011 38411TIP3 H125296 2.553 10.184 1.363 0.0405 -2.8008 -0.1094 38411TIP3 H225297 2.594 10.282 1.255 0.0201 0.4127 2.6378 38412TIP3 OH225298 7.044 8.613 20.004 -0.1830 0.2067 -0.4878 38412TIP3 H125299 6.991 8.684 19.970 -0.3145 -0.7422 -2.3985 38412TIP3 H225300 7.026 8.539 19.946 1.9526 -0.6265 -0.1868 38413TIP3 OH225301 3.498 4.153 21.652 -0.0489 0.1446 0.2030 38413TIP3 H125302 3.420 4.108 21.619 1.2952 -1.3313 -1.1530 38413TIP3 H225303 3.546 4.178 21.573 0.2892 2.1320 0.9842 38414TIP3 OH225304 9.865 0.758 19.784 -0.4871 -0.0854 0.2940 38414TIP3 H125305 9.832 0.843 19.814 1.9852 0.7217 0.9405 38414TIP3 H225306 9.942 0.780 19.731 -0.3268 -1.9109 -0.3029 38415TIP3 OH225307 9.994 0.209 21.409 1.1901 -0.0499 0.1750 38415TIP3 H125308 10.085 0.216 21.380 1.4715 -2.5545 0.2321 38415TIP3 H225309 9.969 0.119 21.386 -1.0060 0.3170 0.9311 38416TIP3 OH225310 6.167 6.350 21.658 -0.1696 -0.0679 0.4313 38416TIP3 H125311 6.131 6.329 21.744 0.3902 -1.0836 0.4232 38416TIP3 H225312 6.260 6.362 21.673 -0.1699 0.4497 0.0718 38417TIP3 OH225313 6.901 6.985 20.914 -0.1178 -0.7520 0.5873 38417TIP3 H125314 6.853 6.939 20.845 1.0056 0.5623 -1.1457 38417TIP3 H225315 6.965 6.920 20.945 -0.5406 -1.3060 0.3288 38418TIP3 OH225316 6.633 6.408 19.495 -0.1339 0.3903 0.2557 38418TIP3 H125317 6.560 6.349 19.515 -0.1791 -0.2569 -1.6023 38418TIP3 H225318 6.598 6.469 19.430 1.2058 -0.5704 -1.4504 38419TIP3 OH225319 1.832 6.440 20.286 0.0325 0.2729 0.1358 38419TIP3 H125320 1.762 6.382 20.314 0.3283 -0.1127 0.0953 38419TIP3 H225321 1.791 6.526 20.277 -0.3541 0.1219 0.4484 38420TIP3 OH225322 8.832 4.063 21.222 0.0798 1.1033 0.6382 38420TIP3 H125323 8.883 3.992 21.184 1.2808 2.7185 -0.9110 38420TIP3 H225324 8.891 4.106 21.283 0.2587 2.3149 -0.3478 38421TIP3 OH225325 2.119 0.883 22.475 -0.3778 -0.2497 -0.2473 38421TIP3 H125326 2.038 0.929 22.499 -0.4321 -0.0823 -0.7550 38421TIP3 H225327 2.106 0.794 22.509 -0.7026 -0.1777 -0.1799 38422TIP3 OH225328 4.384 9.766 19.925 -0.0708 0.5123 0.6007 38422TIP3 H125329 4.401 9.815 19.844 -1.2155 -1.8826 -1.2100 38422TIP3 H225330 4.471 9.758 19.966 1.1779 -0.8236 -2.0254 38423TIP3 OH225331 3.826 11.336 20.112 -0.0938 -0.0329 -0.2109 38423TIP3 H125332 3.774 11.392 20.055 -0.1709 1.0381 0.8775 38423TIP3 H225333 3.831 11.252 20.066 -2.9482 -0.2691 -0.2714 38424TIP3 OH225334 3.539 7.313 21.814 -0.2678 0.8155 -0.1911 38424TIP3 H125335 3.609 7.375 21.793 0.7890 -0.5504 -0.8787 38424TIP3 H225336 3.576 7.257 21.882 -1.4146 1.2565 0.8379 38425TIP3 OH225337 5.971 4.609 21.720 -0.1954 -0.1762 0.5658 38425TIP3 H125338 5.991 4.702 21.712 0.8990 -0.5156 -1.2577 38425TIP3 H225339 5.878 4.603 21.698 -1.0851 0.7443 3.5181 38426TIP3 OH225340 6.805 3.975 20.442 0.7828 0.6419 -0.0815 38426TIP3 H125341 6.844 3.903 20.392 -0.6380 0.4556 -0.9678 38426TIP3 H225342 6.834 3.960 20.532 1.1891 -0.5522 -0.3956 38427TIP3 OH225343 3.002 5.703 19.617 -0.0749 0.8883 -0.2075 38427TIP3 H125344 2.933 5.767 19.607 -1.0368 -0.1394 -0.3366 38427TIP3 H225345 2.999 5.678 19.709 -0.6988 -0.0281 -0.4594 38428TIP3 OH225346 3.648 7.066 1.234 -0.6628 0.2477 0.0304 38428TIP3 H125347 3.646 7.058 1.139 3.0824 0.3625 -0.2288 38428TIP3 H225348 3.673 7.157 1.250 -2.6494 0.6275 1.2410 38429TIP3 OH225349 7.491 8.512 2.540 0.3479 0.0357 0.4291 38429TIP3 H125350 7.491 8.605 2.518 2.5639 -0.0074 0.0190 38429TIP3 H225351 7.409 8.499 2.588 -2.0119 1.3218 -2.8791 38430TIP3 OH225352 10.558 10.949 1.040 0.1088 -0.4598 0.3883 38430TIP3 H125353 10.473 10.947 1.084 0.0407 1.0713 0.3599 38430TIP3 H225354 10.556 10.873 0.981 -0.8548 -0.9782 1.0688 38431TIP3 OH225355 0.380 9.784 1.640 -0.4612 -0.2275 0.1047 38431TIP3 H125356 0.473 9.772 1.661 -0.2595 0.5007 -0.3174 38431TIP3 H225357 0.380 9.846 1.567 -1.2656 -0.5389 -0.1702 38432TIP3 OH225358 7.602 5.962 16.700 0.0649 -0.1115 0.0245 38432TIP3 H125359 7.554 5.947 16.619 0.2957 1.6995 -0.4722 38432TIP3 H225360 7.694 5.964 16.674 0.1250 0.6987 0.2952 38433TIP3 OH225361 0.504 6.469 1.267 0.0277 0.6326 -0.6044 38433TIP3 H125362 0.588 6.509 1.247 -0.4128 1.2565 -1.2820 38433TIP3 H225363 0.512 6.379 1.234 0.9028 0.2468 0.6165 38434TIP3 OH225364 5.114 7.205 3.532 -0.2248 0.8602 0.0163 38434TIP3 H125365 5.060 7.248 3.465 0.1178 -1.7277 -2.1111 38434TIP3 H225366 5.199 7.248 3.526 -0.3428 0.9853 -0.9036 38435TIP3 OH225367 0.949 4.905 22.065 -0.3860 0.1093 -0.3563 38435TIP3 H125368 0.993 4.826 22.034 -1.9583 -0.2113 -1.8749 38435TIP3 H225369 0.932 4.956 21.986 1.0223 2.2498 0.6179 38436TIP3 OH225370 9.268 11.331 21.550 0.0488 0.6359 -0.0433 38436TIP3 H125371 9.346 11.371 21.588 -0.0123 0.2696 0.4755 38436TIP3 H225372 9.268 11.361 21.459 1.4229 -0.2710 -0.3719 38437TIP3 OH225373 1.602 4.979 2.121 -0.7919 0.3296 -0.4434 38437TIP3 H125374 1.664 5.042 2.085 -1.7160 0.6088 -1.6425 38437TIP3 H225375 1.632 4.963 2.210 0.0297 1.7090 -0.4428 38438TIP3 OH225376 0.544 4.894 3.168 -0.2386 0.6106 -0.1100 38438TIP3 H125377 0.450 4.913 3.162 -0.2824 0.2494 -0.5909 38438TIP3 H225378 0.581 4.974 3.206 -0.8666 0.3728 1.0465 38439TIP3 OH225379 3.165 9.385 20.985 -0.1141 -0.3935 -0.2089 38439TIP3 H125380 3.136 9.345 21.067 1.3478 -0.9028 0.0983 38439TIP3 H225381 3.196 9.312 20.932 -0.1369 0.0368 -0.8244 38440TIP3 OH225382 7.680 5.050 22.344 0.9506 -0.1722 -0.0890 38440TIP3 H125383 7.599 5.001 22.329 0.2018 1.4653 -1.7911 38440TIP3 H225384 7.735 5.029 22.268 0.3874 1.9462 -1.1572 38441TIP3 OH225385 8.809 6.232 20.989 -0.8018 -0.0184 0.2012 38441TIP3 H125386 8.823 6.146 20.949 0.5307 0.0224 0.5499 38441TIP3 H225387 8.896 6.270 20.996 -1.0720 0.3374 2.3658 38442TIP3 OH225388 5.038 4.797 20.806 0.3951 0.5738 0.1541 38442TIP3 H125389 4.949 4.768 20.788 0.2705 0.8725 0.2870 38442TIP3 H225390 5.093 4.722 20.781 0.2502 1.0164 -1.6283 38443TIP3 OH225391 2.828 3.280 0.998 0.1575 0.2288 0.2774 38443TIP3 H125392 2.782 3.298 0.916 0.1193 -0.8683 0.0457 38443TIP3 H225393 2.918 3.310 0.981 -0.2153 1.5201 0.4178 38444TIP3 OH225394 8.764 7.412 0.279 0.6856 0.1763 0.3274 38444TIP3 H125395 8.815 7.438 0.355 1.4848 0.9846 -0.4576 38444TIP3 H225396 8.766 7.316 0.281 3.9559 0.1004 -0.7226 38445TIP3 OH225397 3.404 11.098 20.996 0.8941 -0.8278 0.1066 38445TIP3 H125398 3.334 11.044 21.032 0.3733 -0.2183 0.0351 38445TIP3 H225399 3.465 11.036 20.957 0.0519 -1.3295 -0.4296 38446TIP3 OH225400 0.892 5.165 20.237 0.3498 -0.1509 0.0500 38446TIP3 H125401 0.845 5.084 20.221 -2.1386 1.0668 0.5964 38446TIP3 H225402 0.864 5.224 20.167 0.8728 0.7108 0.5416 38447TIP3 OH225403 9.928 9.980 18.765 0.0217 0.2430 -0.4445 38447TIP3 H125404 9.835 9.986 18.742 0.5263 0.6771 -2.5786 38447TIP3 H225405 9.965 9.921 18.700 0.7506 -2.5248 2.2359 38448TIP3 OH225406 3.533 6.291 21.678 0.3125 0.0883 0.0393 38448TIP3 H125407 3.578 6.254 21.754 0.9720 0.3703 -0.2006 38448TIP3 H225408 3.582 6.371 21.658 -1.3406 1.3625 0.8126 38449TIP3 OH225409 8.277 5.302 3.253 0.6796 -0.4645 -0.0215 38449TIP3 H125410 8.272 5.384 3.303 1.9571 -1.2054 1.4325 38449TIP3 H225411 8.359 5.309 3.204 1.6069 -1.4667 1.3183 38450TIP3 OH225412 10.697 3.410 3.466 -0.1579 -0.1375 0.2383 38450TIP3 H125413 10.633 3.468 3.508 1.3424 2.4570 -0.7895 38450TIP3 H225414 10.702 3.334 3.524 -1.0710 1.4671 2.6086 38451TIP3 OH225415 8.737 11.381 2.641 -0.3871 -0.0227 0.0016 38451TIP3 H125416 8.641 11.375 2.638 -0.3393 -0.7997 -1.8671 38451TIP3 H225417 8.767 11.291 2.627 0.6525 -0.0162 1.8765 38452TIP3 OH225418 9.109 8.470 19.679 0.0739 -0.0699 -0.2618 38452TIP3 H125419 9.023 8.493 19.644 0.3445 -1.5978 -2.1264 38452TIP3 H225420 9.092 8.441 19.769 -1.3492 -0.2304 -0.5576 38453TIP3 OH225421 5.818 9.455 20.815 -0.0839 -0.3389 -0.1541 38453TIP3 H125422 5.755 9.467 20.745 -0.5890 -0.8652 0.2014 38453TIP3 H225423 5.855 9.542 20.830 -1.7803 0.2866 0.6072 38454TIP3 OH225424 7.710 2.286 21.778 -0.3327 -0.4224 1.0871 38454TIP3 H125425 7.626 2.303 21.821 0.2954 -0.2773 2.2787 38454TIP3 H225426 7.750 2.372 21.767 -0.9171 -0.3261 -0.7866 38455TIP3 OH225427 10.926 8.860 1.077 -0.2096 -0.3925 0.0895 38455TIP3 H125428 10.922 8.779 1.026 0.5017 -0.5367 0.2426 38455TIP3 H225429 10.878 8.840 1.158 -2.9260 0.4031 -1.2056 38456TIP3 OH225430 4.003 4.277 2.210 -0.5227 -0.3674 0.3331 38456TIP3 H125431 4.075 4.221 2.180 -1.2562 -0.4006 -1.5083 38456TIP3 H225432 4.005 4.269 2.306 0.7188 -1.8620 0.2346 38457TIP3 OH225433 11.386 5.513 0.350 -0.3534 0.3244 0.2605 38457TIP3 H125434 11.377 5.421 0.325 -0.5933 0.6494 -0.9367 38457TIP3 H225435 11.296 5.544 0.360 -0.2882 0.5979 0.0089 38458TIP3 OH225436 8.865 9.813 0.220 0.2700 0.4066 -0.3768 38458TIP3 H125437 8.812 9.765 0.284 0.1087 1.0288 -0.0342 38458TIP3 H225438 8.937 9.754 0.199 0.0684 0.0140 0.0365 38459TIP3 OH225439 1.523 2.273 22.477 -0.3622 -0.0388 -0.5265 38459TIP3 H125440 1.566 2.259 22.392 0.2884 -0.1131 -0.1922 38459TIP3 H225441 1.565 2.351 22.512 0.3043 -0.7370 0.2989 38460TIP3 OH225442 0.574 4.336 1.868 0.2121 0.3862 -0.0231 38460TIP3 H125443 0.499 4.309 1.814 0.7573 -0.8249 -0.2179 38460TIP3 H225444 0.561 4.291 1.951 0.0331 1.2412 0.4147 38461TIP3 OH225445 9.994 5.644 1.546 0.5065 0.0745 0.0712 38461TIP3 H125446 9.994 5.733 1.512 -1.1188 0.2350 0.3838 38461TIP3 H225447 10.084 5.627 1.570 0.6947 1.9750 0.8685 38462TIP3 OH225448 8.638 3.773 2.577 -0.4132 -0.1159 -0.4008 38462TIP3 H125449 8.642 3.782 2.672 -1.4868 -0.3334 -0.3255 38462TIP3 H225450 8.595 3.689 2.563 2.5321 -1.6569 -1.0930 38463TIP3 OH225451 8.752 4.059 22.230 0.1062 0.0370 -0.0333 38463TIP3 H125452 8.789 3.995 22.170 0.6058 0.2837 0.0137 38463TIP3 H225453 8.801 4.047 22.312 0.5604 0.8281 -0.1805 38464TIP3 OH225454 2.519 0.751 3.202 0.9019 0.4999 -0.6662 38464TIP3 H125455 2.599 0.704 3.226 -0.5984 -1.3694 0.9567 38464TIP3 H225456 2.456 0.682 3.180 -1.3067 1.7012 1.4958 38465TIP3 OH225457 9.527 10.267 20.171 -0.0898 -0.3837 0.1393 38465TIP3 H125458 9.443 10.259 20.125 -0.3417 1.2261 0.2606 38465TIP3 H225459 9.510 10.331 20.240 1.1123 -0.4321 0.4970 38466TIP3 OH225460 1.555 5.819 19.792 -0.3672 -0.8519 0.0935 38466TIP3 H125461 1.613 5.745 19.811 1.3959 0.6640 0.8936 38466TIP3 H225462 1.613 5.895 19.788 -2.1109 0.5043 -0.7845 38467TIP3 OH225463 9.658 9.332 0.447 0.0067 -0.0628 0.5621 38467TIP3 H125464 9.683 9.412 0.492 -0.4442 -0.3762 1.3863 38467TIP3 H225465 9.740 9.297 0.413 0.2685 0.4967 0.6080 38468TIP3 OH225466 0.809 2.738 2.721 -0.2824 -0.1724 -0.2659 38468TIP3 H125467 0.750 2.748 2.795 -0.6047 -2.1428 -0.2083 38468TIP3 H225468 0.896 2.741 2.760 -0.3476 1.1850 -0.1560 38469TIP3 OH225469 8.916 3.872 19.527 0.0821 -0.4225 0.1017 38469TIP3 H125470 8.877 3.959 19.522 -0.7775 -0.7348 0.9831 38469TIP3 H225471 8.841 3.812 19.523 0.5196 -1.0705 1.1221 38470TIP3 OH225472 8.755 5.982 20.848 -0.1729 -0.1247 0.0638 38470TIP3 H125473 8.787 5.906 20.896 -1.4995 -0.5044 0.3760 38470TIP3 H225474 8.681 6.014 20.899 0.3624 1.4078 -0.0539 38471TIP3 OH225475 1.001 0.629 19.515 0.5009 -0.0453 -0.4603 38471TIP3 H125476 0.966 0.577 19.588 -0.4167 0.8826 -0.2144 38471TIP3 H225477 1.075 0.676 19.554 -0.0830 0.5688 -0.0682 38472TIP3 OH225478 6.141 0.445 19.658 -0.0374 0.4403 -0.2699 38472TIP3 H125479 6.228 0.457 19.620 -0.6514 -2.6639 -3.1699 38472TIP3 H225480 6.148 0.365 19.710 -0.8866 0.8468 0.4993 38473TIP3 OH225481 8.687 0.527 19.636 0.2653 0.5873 0.1692 38473TIP3 H125482 8.747 0.572 19.696 0.0058 1.2817 -0.0872 38473TIP3 H225483 8.711 0.557 19.549 0.6368 -0.4177 -0.0907 38474TIP3 OH225484 2.410 0.047 1.451 -0.1177 0.0735 0.2274 38474TIP3 H125485 2.463 -0.026 1.481 -0.0547 0.7580 1.9395 38474TIP3 H225486 2.473 0.117 1.433 -0.2756 0.1867 0.1085 38475TIP3 OH225487 9.202 9.373 3.036 -0.0251 -0.5787 -0.2954 38475TIP3 H125488 9.240 9.297 2.991 0.6744 -1.0201 0.9891 38475TIP3 H225489 9.131 9.336 3.088 -0.8621 -0.0619 -1.0442 38476TIP3 OH225490 11.184 10.935 19.555 -0.3428 0.8985 -0.0734 38476TIP3 H125491 11.144 10.927 19.468 -0.8878 1.8035 0.0784 38476TIP3 H225492 11.110 10.953 19.613 0.1873 1.8040 0.3398 38477TIP3 OH225493 0.942 8.245 2.785 0.0920 -0.1128 -0.2817 38477TIP3 H125494 1.032 8.277 2.778 0.5066 -0.5955 2.0122 38477TIP3 H225495 0.950 8.151 2.800 -0.6421 0.0937 1.7675 38478TIP3 OH225496 3.761 5.315 1.123 0.1404 -0.4288 -0.1747 38478TIP3 H125497 3.679 5.345 1.161 0.8244 1.1155 0.1866 38478TIP3 H225498 3.806 5.269 1.194 0.2977 0.1849 0.1292 38479TIP3 OH225499 5.419 8.228 0.067 0.1236 -0.0398 0.4348 38479TIP3 H125500 5.446 8.145 0.027 0.1259 0.3416 -0.3940 38479TIP3 H225501 5.453 8.225 0.156 0.1520 -0.9118 0.4027 38480TIP3 OH225502 0.665 5.399 20.252 -0.2514 -0.4250 0.2715 38480TIP3 H125503 0.740 5.417 20.196 0.2318 0.1758 1.1032 38480TIP3 H225504 0.684 5.443 20.335 -1.7664 0.2423 0.3170 38481TIP3 OH225505 8.652 8.624 21.668 0.2377 -0.0640 0.0061 38481TIP3 H125506 8.656 8.691 21.600 1.0548 -1.2657 -1.1629 38481TIP3 H225507 8.596 8.556 21.631 1.3424 -1.0949 0.1948 38482TIP3 OH225508 6.447 7.507 20.305 -0.1420 -0.4786 0.2054 38482TIP3 H125509 6.410 7.429 20.345 -0.2565 -1.4384 -1.6755 38482TIP3 H225510 6.510 7.539 20.370 -1.2472 -1.1849 1.6843 38483TIP3 OH225511 3.744 0.880 21.854 -0.4569 -0.6381 0.0444 38483TIP3 H125512 3.781 0.933 21.783 -0.2483 -2.0756 -0.9565 38483TIP3 H225513 3.807 0.809 21.866 -1.2338 -1.2386 0.6451 38484TIP3 OH225514 3.474 0.424 20.502 -0.2583 0.0823 -0.4264 38484TIP3 H125515 3.411 0.495 20.493 0.5120 0.7852 -0.3965 38484TIP3 H225516 3.421 0.344 20.501 -1.0671 0.6121 -1.2173 38485TIP3 OH225517 6.579 2.783 0.974 0.2489 0.5872 -0.4829 38485TIP3 H125518 6.511 2.741 0.921 0.4003 0.4037 -0.5330 38485TIP3 H225519 6.534 2.810 1.054 -0.0482 1.1220 -0.8212 38486TIP3 OH225520 11.224 4.959 0.166 -0.2506 0.1762 -0.5777 38486TIP3 H125521 11.247 4.913 0.085 0.8928 0.1623 -0.2641 38486TIP3 H225522 11.129 4.970 0.161 -0.0653 1.4809 -2.6069 38487TIP3 OH225523 10.658 0.191 19.619 -0.3479 0.5255 0.0293 38487TIP3 H125524 10.585 0.176 19.680 1.1970 -0.2663 1.8053 38487TIP3 H225525 10.671 0.106 19.577 -0.5431 0.7175 -0.4283 38488TIP3 OH225526 1.021 10.434 21.599 0.2239 0.3477 -0.2271 38488TIP3 H125527 1.087 10.434 21.668 0.2984 -2.5496 -0.1702 38488TIP3 H225528 1.024 10.522 21.562 2.2595 1.0715 1.5079 38489TIP3 OH225529 8.548 7.505 20.830 -0.1939 -0.1602 0.6033 38489TIP3 H125530 8.493 7.427 20.841 -0.6213 0.0869 0.2494 38489TIP3 H225531 8.564 7.510 20.736 1.1007 -0.6711 0.7715 38490TIP3 OH225532 10.673 8.230 0.252 -0.0325 0.1641 -0.2592 38490TIP3 H125533 10.696 8.269 0.336 -0.6507 1.9649 -0.8761 38490TIP3 H225534 10.737 8.265 0.190 1.3679 -2.3202 -0.3597 38491TIP3 OH225535 4.516 7.009 4.237 -0.0484 0.1424 -0.1854 38491TIP3 H125536 4.605 6.975 4.230 -0.8870 -2.1325 -0.6687 38491TIP3 H225537 4.480 6.969 4.316 -0.8412 0.5467 -0.3209 38492TIP3 OH225538 9.464 9.913 0.392 -0.2013 0.3025 0.5184 38492TIP3 H125539 9.514 9.921 0.473 -0.9227 -0.1733 1.0193 38492TIP3 H225540 9.525 9.940 0.323 0.6775 -0.0872 1.1362 38493TIP3 OH225541 2.481 6.244 20.809 0.0397 -0.9433 -0.1335 38493TIP3 H125542 2.387 6.236 20.792 -0.6434 2.6383 1.1517 38493TIP3 H225543 2.522 6.214 20.728 -2.1350 -2.6640 -0.7164 38494TIP3 OH225544 3.598 1.158 21.481 0.3001 0.3680 0.2162 38494TIP3 H125545 3.509 1.190 21.500 0.0240 -0.6752 0.7563 38494TIP3 H225546 3.655 1.232 21.502 -0.5132 1.4440 -1.2319 38495TIP3 OH225547 9.852 5.332 20.138 0.5225 0.0295 -0.0476 38495TIP3 H125548 9.760 5.348 20.120 -0.2040 -1.5637 1.8541 38495TIP3 H225549 9.865 5.239 20.119 2.0490 0.4454 -1.3198 38496TIP3 OH225550 1.223 8.151 22.498 0.1825 -0.0035 0.2283 38496TIP3 H125551 1.300 8.110 22.458 0.5795 -0.2146 1.1620 38496TIP3 H225552 1.150 8.124 22.443 0.6627 -0.5794 -0.1405 38497TIP3 OH225553 2.848 11.549 19.033 -0.3604 0.0109 0.4018 38497TIP3 H125554 2.856 11.456 19.053 -1.3207 -0.1216 0.1902 38497TIP3 H225555 2.863 11.593 19.117 -0.3589 -0.3483 0.5895 38498TIP3 OH225556 9.613 3.588 20.849 0.2658 0.2807 0.2012 38498TIP3 H125557 9.647 3.674 20.823 0.6440 -0.0280 -0.3154 38498TIP3 H225558 9.682 3.526 20.826 0.5157 -0.0416 1.6873 38499TIP3 OH225559 0.136 4.166 19.511 -0.6397 0.5763 -0.4930 38499TIP3 H125560 0.121 4.122 19.427 -0.0525 0.5977 -0.6176 38499TIP3 H225561 0.049 4.180 19.548 -0.8162 -1.3314 -0.1208 38500TIP3 OH225562 11.169 4.404 19.438 -0.4598 -0.1554 -0.7351 38500TIP3 H125563 11.135 4.409 19.349 -0.8779 -0.3800 -0.5913 38500TIP3 H225564 11.138 4.320 19.471 -0.4247 -0.0131 -0.3302 38501TIP3 OH225565 8.618 3.781 20.459 0.2513 0.6091 -0.7940 38501TIP3 H125566 8.662 3.703 20.425 -0.6797 -0.9902 1.4260 38501TIP3 H225567 8.682 3.851 20.448 1.6618 -0.7411 -1.5761 38502TIP3 OH225568 6.860 8.191 20.689 0.3711 -0.1628 -0.2662 38502TIP3 H125569 6.896 8.280 20.698 -1.2492 0.4863 0.2322 38502TIP3 H225570 6.765 8.204 20.688 0.1082 -1.7074 -2.3338 38503TIP3 OH225571 7.388 11.570 22.121 0.4757 -0.4022 -0.4112 38503TIP3 H125572 7.387 11.476 22.140 -1.0519 -0.5754 -1.2031 38503TIP3 H225573 7.371 11.576 22.027 -0.3869 0.6791 -0.2095 38504TIP3 OH225574 0.547 10.640 0.249 -0.1803 -0.3002 -0.1580 38504TIP3 H125575 0.554 10.727 0.210 -1.1380 0.1472 0.6262 38504TIP3 H225576 0.477 10.598 0.200 -0.8457 -0.0224 0.5423 38505TIP3 OH225577 5.123 4.906 21.598 0.2991 0.5535 0.3961 38505TIP3 H125578 5.113 4.934 21.507 -0.5797 1.2933 0.7099 38505TIP3 H225579 5.197 4.956 21.631 0.0344 0.9715 0.3548 38506TIP3 OH225580 2.415 7.067 21.674 -0.0515 0.3253 0.0158 38506TIP3 H125581 2.464 7.148 21.689 1.7969 0.1370 -3.8273 38506TIP3 H225582 2.330 7.097 21.642 0.1487 0.7754 -0.1145 38507TIP3 OH225583 8.036 4.066 3.224 -0.0091 -0.2165 -0.5906 38507TIP3 H125584 7.974 4.039 3.157 -0.9134 -1.4206 0.6695 38507TIP3 H225585 8.113 4.010 3.209 -0.7432 -1.4917 0.1804 38508TIP3 OH225586 3.964 5.011 21.737 -0.0734 -0.0236 0.5356 38508TIP3 H125587 4.042 5.035 21.788 0.0445 2.2432 -0.5611 38508TIP3 H225588 3.896 5.072 21.767 -0.5156 0.1215 -0.6977 38509TIP3 OH225589 7.393 8.799 1.851 0.2744 -0.4002 0.2756 38509TIP3 H125590 7.438 8.832 1.773 1.3646 -0.5151 0.8268 38509TIP3 H225591 7.460 8.802 1.920 -0.5989 -0.5052 1.1591 38510TIP3 OH225592 2.060 8.465 21.841 0.5983 -0.0399 -0.2896 38510TIP3 H125593 2.061 8.561 21.838 -1.9272 0.1029 0.7835 38510TIP3 H225594 2.057 8.439 21.749 -0.2867 1.0085 -0.5812 38511TIP3 OH225595 1.680 0.436 19.423 0.7310 0.0394 1.0051 38511TIP3 H125596 1.622 0.398 19.357 2.0621 0.3862 -0.4158 38511TIP3 H225597 1.682 0.530 19.403 3.2561 -0.1970 -0.2471 38512TIP3 OH225598 1.690 7.312 1.132 -0.4630 -0.1083 0.1759 38512TIP3 H125599 1.666 7.392 1.179 -0.1739 0.2535 -0.2849 38512TIP3 H225600 1.614 7.294 1.076 -0.0567 0.5236 -0.6048 38513TIP3 OH225601 2.026 10.105 4.075 -1.0397 0.0415 0.1302 38513TIP3 H125602 2.004 10.158 3.998 -2.7000 2.2286 1.9753 38513TIP3 H225603 2.111 10.139 4.103 -0.0219 -1.3312 -1.1195 38514TIP3 OH225604 3.371 8.528 21.496 -0.7836 0.2352 -0.3301 38514TIP3 H125605 3.444 8.510 21.556 0.0628 0.9479 -1.1178 38514TIP3 H225606 3.322 8.598 21.538 0.2483 1.2668 -0.8052 38515TIP3 OH225607 8.816 2.281 21.729 0.1449 -0.8056 -0.4088 38515TIP3 H125608 8.801 2.279 21.824 -2.8667 -0.9564 -0.8019 38515TIP3 H225609 8.815 2.374 21.707 -0.4289 -0.8159 -0.4409 38516TIP3 OH225610 11.534 6.424 22.244 -0.3049 0.3989 -0.5610 38516TIP3 H125611 11.579 6.375 22.312 -1.9588 -2.3796 -1.3216 38516TIP3 H225612 11.603 6.477 22.203 1.3871 -0.5275 0.9486 38517TIP3 OH225613 8.744 1.229 20.147 0.3657 0.3447 -0.4349 38517TIP3 H125614 8.705 1.142 20.142 0.2954 0.3664 -0.2839 38517TIP3 H225615 8.797 1.228 20.227 1.2374 0.0927 -1.0021 38518TIP3 OH225616 8.996 10.469 2.309 0.0691 0.1230 0.1731 38518TIP3 H125617 9.091 10.479 2.300 -0.0271 2.5785 0.9509 38518TIP3 H225618 8.960 10.542 2.258 -1.3865 -0.4934 0.2750 38519TIP3 OH225619 11.050 2.965 1.605 -0.7089 -0.1927 -0.0627 38519TIP3 H125620 11.030 2.877 1.636 -0.8936 0.1868 0.9489 38519TIP3 H225621 11.122 2.994 1.662 -2.1581 1.1566 1.1783 38520TIP3 OH225622 4.470 4.201 20.366 -0.0178 0.0491 -0.2166 38520TIP3 H125623 4.487 4.270 20.301 1.1487 1.7645 1.7829 38520TIP3 H225624 4.484 4.244 20.451 -1.3859 -2.1165 1.2017 38521TIP3 OH225625 8.600 6.975 21.239 0.2946 0.9475 0.2715 38521TIP3 H125626 8.646 6.970 21.155 -0.4118 -2.1383 -0.0519 38521TIP3 H225627 8.661 6.938 21.303 -0.3220 0.3320 0.5197 38522TIP3 OH225628 0.311 5.914 1.051 -0.2090 -0.0317 0.0408 38522TIP3 H125629 0.273 6.000 1.035 0.8989 0.2524 -1.2522 38522TIP3 H225630 0.376 5.903 0.981 0.2009 -1.5982 0.6250 38523TIP3 OH225631 0.946 0.817 18.944 -0.3250 -0.1300 -0.3465 38523TIP3 H125632 1.030 0.862 18.937 -0.7205 0.5749 -0.5832 38523TIP3 H225633 0.968 0.725 18.930 0.6391 -0.1621 1.0842 38524TIP3 OH225634 1.376 4.495 2.144 0.4794 0.3882 -0.3891 38524TIP3 H125635 1.461 4.474 2.183 0.4098 0.1194 -0.3850 38524TIP3 H225636 1.312 4.452 2.200 0.3504 0.4125 -0.5170 38525TIP3 OH225637 6.822 9.682 2.043 -0.0638 0.4036 -0.7431 38525TIP3 H125638 6.750 9.740 2.022 -0.9037 -0.0027 0.8943 38525TIP3 H225639 6.891 9.740 2.077 -1.6858 0.3856 2.9961 38526TIP3 OH225640 5.881 1.180 19.748 -0.4712 -0.1368 -0.5087 38526TIP3 H125641 5.894 1.157 19.656 -0.2099 -0.3882 -0.4077 38526TIP3 H225642 5.806 1.240 19.747 0.4190 1.0017 -1.0384 38527TIP3 OH225643 5.400 6.494 1.925 0.3680 -0.0621 0.0718 38527TIP3 H125644 5.463 6.422 1.921 -0.5189 -0.8076 -1.5323 38527TIP3 H225645 5.374 6.508 1.834 -1.1900 0.7462 0.6033 38528TIP3 OH225646 6.433 2.709 20.150 0.3504 -0.4467 0.3418 38528TIP3 H125647 6.391 2.733 20.232 0.6004 -0.4371 0.4684 38528TIP3 H225648 6.401 2.621 20.130 0.6853 -0.6522 0.7105 38529TIP3 OH225649 9.160 6.411 1.451 -0.6484 0.5270 0.0019 38529TIP3 H125650 9.066 6.420 1.436 -0.6701 1.8466 0.7736 38529TIP3 H225651 9.189 6.345 1.388 -1.8344 1.1777 -1.2575 38530TIP3 OH225652 0.962 10.320 21.040 0.0361 0.1968 -0.3987 38530TIP3 H125653 0.934 10.381 21.109 0.2591 1.5484 -1.4564 38530TIP3 H225654 1.053 10.344 21.022 -0.1054 0.0624 -1.3415 38531TIP3 OH225655 4.706 10.170 22.146 -0.2423 0.3905 -0.1956 38531TIP3 H125656 4.797 10.140 22.146 -0.7985 -1.4950 1.4288 38531TIP3 H225657 4.654 10.090 22.138 -1.7937 1.4645 -1.5337 38532TIP3 OH225658 0.931 0.472 20.300 -0.1635 -0.5485 -0.1933 38532TIP3 H125659 0.872 0.496 20.228 -1.2043 -0.9381 0.5071 38532TIP3 H225660 1.004 0.426 20.257 -0.1714 0.2665 -1.1151 38533TIP3 OH225661 0.565 6.615 19.381 0.5043 0.3093 -0.0026 38533TIP3 H125662 0.659 6.608 19.396 0.3781 0.8134 1.0529 38533TIP3 H225663 0.540 6.527 19.351 1.4137 0.3525 -0.9642 38534TIP3 OH225664 4.336 4.236 22.379 0.3667 0.2622 0.0059 38534TIP3 H125665 4.248 4.253 22.412 0.4915 0.9779 -0.0226 38534TIP3 H225666 4.365 4.319 22.343 1.3310 0.2108 0.6313 38535TIP3 OH225667 8.264 8.659 2.934 0.2686 0.6759 0.7055 38535TIP3 H125668 8.292 8.653 2.843 0.8969 1.4198 0.8328 38535TIP3 H225669 8.169 8.650 2.931 0.2897 0.6542 -0.0223 38536TIP3 OH225670 9.865 5.163 19.513 -0.4245 0.1083 0.1447 38536TIP3 H125671 9.826 5.125 19.434 -1.5392 -0.5269 0.9656 38536TIP3 H225672 9.960 5.153 19.500 -0.4269 2.0733 -2.0853 38537TIP3 OH225673 6.396 6.135 2.887 0.1622 -0.4304 -0.2075 38537TIP3 H125674 6.364 6.200 2.825 -1.1143 -0.8590 -0.0185 38537TIP3 H225675 6.471 6.095 2.843 0.8522 1.0262 -0.3979 38538TIP3 OH225676 2.247 6.839 19.633 -0.5117 -0.0839 -0.0864 38538TIP3 H125677 2.192 6.794 19.697 -0.4932 -0.0018 -0.0114 38538TIP3 H225678 2.337 6.815 19.658 -0.4657 0.5263 0.3689 38539TIP3 OH225679 0.587 4.580 20.375 0.0329 -0.2192 -0.6025 38539TIP3 H125680 0.586 4.487 20.352 0.2297 -0.1776 -0.7791 38539TIP3 H225681 0.649 4.619 20.315 -1.7777 0.4451 -2.1505 38540TIP3 OH225682 3.697 2.061 0.311 0.4076 -0.0752 -0.2175 38540TIP3 H125683 3.645 1.982 0.320 1.0723 -0.3917 1.2174 38540TIP3 H225684 3.778 2.033 0.268 0.9508 -0.3577 0.9376 38541TIP3 OH225685 3.343 6.811 19.155 0.5568 -0.2456 0.6638 38541TIP3 H125686 3.297 6.843 19.077 -2.0864 -1.1378 1.7288 38541TIP3 H225687 3.407 6.748 19.121 1.0469 1.0453 -0.9153 38542TIP3 OH225688 5.148 2.060 0.679 -0.0566 0.5480 -0.2024 38542TIP3 H125689 5.227 2.030 0.635 1.0895 0.8893 1.5013 38542TIP3 H225690 5.089 1.985 0.676 1.1126 -0.4317 0.2539 38543TIP3 OH225691 8.560 5.667 22.159 0.1682 0.1418 0.0364 38543TIP3 H125692 8.624 5.596 22.166 -0.0280 -0.2527 -1.7556 38543TIP3 H225693 8.488 5.630 22.109 -0.2429 1.3910 -0.3357 38544TIP3 OH225694 11.167 7.979 1.132 0.1606 0.1707 0.1923 38544TIP3 H125695 11.168 7.956 1.039 -0.0027 -1.2298 0.5115 38544TIP3 H225696 11.076 8.001 1.151 -0.0616 -0.7596 0.2754 38545TIP3 OH225697 2.754 2.322 2.086 -0.3966 0.6281 -0.2735 38545TIP3 H125698 2.723 2.305 1.997 -0.7935 -1.0060 0.1506 38545TIP3 H225699 2.831 2.266 2.096 -0.6951 0.3533 0.5939 38546TIP3 OH225700 10.488 6.609 3.535 0.4905 -0.0498 0.1632 38546TIP3 H125701 10.562 6.554 3.561 1.3803 1.2948 0.5871 38546TIP3 H225702 10.448 6.637 3.617 1.4297 1.7232 0.0652 38547TIP3 OH225703 6.048 11.387 0.979 -0.4273 -0.2517 0.0477 38547TIP3 H125704 6.074 11.447 1.049 1.9038 1.2939 -1.9718 38547TIP3 H225705 6.123 11.330 0.967 -0.1549 0.4774 -2.1039 38548TIP3 OH225706 0.923 4.837 21.134 0.1788 -0.0428 0.2312 38548TIP3 H125707 0.985 4.838 21.062 0.5946 -0.0362 0.5810 38548TIP3 H225708 0.852 4.895 21.107 2.4191 3.7319 1.6391 38549TIP3 OH225709 4.564 0.705 21.068 -0.2247 0.5239 -0.5206 38549TIP3 H125710 4.529 0.740 21.150 2.4721 0.3574 0.8124 38549TIP3 H225711 4.596 0.618 21.092 -1.2252 -0.3590 -2.2825 38550TIP3 OH225712 9.461 5.047 19.960 0.0606 0.2680 0.1148 38550TIP3 H125713 9.378 5.014 19.927 0.7737 -0.4953 -1.0043 38550TIP3 H225714 9.470 5.134 19.922 -1.2920 1.3586 2.1438 38551TIP3 OH225715 8.514 2.365 19.784 0.0070 0.0083 0.2199 38551TIP3 H125716 8.514 2.443 19.839 -1.0737 -0.7246 1.3071 38551TIP3 H225717 8.443 2.311 19.819 -0.6862 -0.5083 -1.8843 38552TIP3 OH225718 8.828 4.673 0.168 -0.1688 -0.1535 0.0442 38552TIP3 H125719 8.867 4.587 0.182 -1.1663 -0.3916 1.6307 38552TIP3 H225720 8.885 4.716 0.103 0.2600 -2.0344 -0.8832 38553TIP3 OH225721 2.266 0.675 0.683 -0.1962 -0.3920 0.4609 38553TIP3 H125722 2.205 0.741 0.717 -1.1226 0.1737 -2.0601 38553TIP3 H225723 2.221 0.639 0.606 1.4588 -2.0643 0.2136 38554TIP3 OH225724 5.072 0.478 0.087 0.0470 0.5417 0.3954 38554TIP3 H125725 5.150 0.423 0.090 1.2466 1.9958 -1.7035 38554TIP3 H225726 5.022 0.444 0.013 -1.5039 -0.5189 1.8545 38555TIP3 OH225727 4.047 9.925 2.726 0.5526 -0.0052 0.0876 38555TIP3 H125728 3.964 9.967 2.707 -0.7129 -1.4068 2.0955 38555TIP3 H225729 4.112 9.995 2.719 -0.4262 0.7435 -3.3772 38556TIP3 OH225730 0.844 1.986 18.136 0.1922 -0.2561 0.2367 38556TIP3 H125731 0.912 1.978 18.069 -0.0020 -0.3929 0.0577 38556TIP3 H225732 0.811 2.076 18.126 1.1329 0.2125 1.0799 38557TIP3 OH225733 5.673 7.488 21.931 -0.7798 -0.7182 -0.1419 38557TIP3 H125734 5.589 7.465 21.891 -0.9477 -0.7808 0.2488 38557TIP3 H225735 5.659 7.575 21.969 -1.2885 -1.5630 1.6946 38558TIP3 OH225736 0.078 6.617 18.488 0.4299 -0.0333 0.2389 38558TIP3 H125737 0.053 6.656 18.571 1.7052 2.3128 -0.4012 38558TIP3 H225738 0.007 6.556 18.468 -2.4105 2.8902 0.6982 38559TIP3 OH225739 7.287 5.545 19.283 0.3508 -0.1492 0.0326 38559TIP3 H125740 7.299 5.477 19.348 2.7118 1.5891 1.5588 38559TIP3 H225741 7.218 5.601 19.319 0.8880 0.2009 0.5311 38560TIP3 OH225742 1.499 10.202 0.679 -0.2512 0.5015 -0.2216 38560TIP3 H125743 1.417 10.249 0.663 0.4273 2.3316 1.3001 38560TIP3 H225744 1.564 10.270 0.693 1.1850 -0.9022 0.2922 38561TIP3 OH225745 0.991 9.502 18.853 0.0338 0.4212 0.3983 38561TIP3 H125746 1.013 9.555 18.777 -0.5032 -0.3892 -0.3446 38561TIP3 H225747 0.922 9.552 18.898 1.2151 1.4952 1.0582 38562TIP3 OH225748 7.812 3.522 22.231 0.2746 -0.2553 0.5314 38562TIP3 H125749 7.760 3.568 22.297 2.6693 0.5336 2.0113 38562TIP3 H225750 7.849 3.447 22.278 -0.6457 -1.6534 -0.8845 38563TIP3 OH225751 7.657 10.806 18.477 0.8995 0.6690 -0.8741 38563TIP3 H125752 7.633 10.889 18.436 0.6396 0.2248 -1.6311 38563TIP3 H225753 7.585 10.787 18.537 0.0718 0.1171 -2.0010 38564TIP3 OH225754 5.769 8.366 20.923 -1.0323 -0.2230 0.4694 38564TIP3 H125755 5.731 8.425 20.857 1.1094 1.0121 0.2522 38564TIP3 H225756 5.724 8.283 20.908 -0.6555 -0.0150 -2.6117 38565TIP3 OH225757 10.386 1.795 20.565 0.4857 0.3487 0.1378 38565TIP3 H125758 10.320 1.858 20.537 1.2767 0.7232 -0.9514 38565TIP3 H225759 10.453 1.799 20.497 1.6379 -0.0200 1.2140 38566TIP3 OH225760 10.379 7.176 2.383 0.1714 -0.2673 0.1298 38566TIP3 H125761 10.292 7.210 2.362 0.8113 -0.6430 -3.9707 38566TIP3 H225762 10.431 7.254 2.402 -0.5221 0.1348 0.4320 38567TIP3 OH225763 10.954 2.064 21.530 -0.0909 0.1349 -0.4014 38567TIP3 H125764 11.023 2.108 21.580 -0.3102 -1.4642 1.4420 38567TIP3 H225765 10.872 2.095 21.569 -0.3812 0.8835 -1.5728 38568TIP3 OH225766 5.419 0.919 0.270 -0.2384 -0.0705 0.4550 38568TIP3 H125767 5.365 0.927 0.191 -1.4076 -0.5346 1.1792 38568TIP3 H225768 5.405 1.002 0.316 -0.0744 -0.0662 0.4974 38569TIP3 OH225769 3.805 5.913 1.010 0.6542 0.5825 -0.0698 38569TIP3 H125770 3.887 5.943 0.971 0.2904 1.0155 -0.5093 38569TIP3 H225771 3.757 5.993 1.029 0.4466 0.3400 0.4477 38570TIP3 OH225772 11.458 0.545 3.728 -0.1421 -0.9172 0.0392 38570TIP3 H125773 11.410 0.464 3.714 -2.1039 -0.0162 1.1880 38570TIP3 H225774 11.519 0.549 3.654 -1.5215 -2.3425 -1.2601 38571TIP3 OH225775 1.633 3.605 20.210 -0.5609 0.0623 0.1049 38571TIP3 H125776 1.727 3.617 20.195 -0.1315 -1.0621 1.6117 38571TIP3 H225777 1.607 3.537 20.148 0.0601 -0.9582 0.9346 38572TIP3 OH225778 10.873 4.861 19.897 -0.4845 -0.1332 0.4094 38572TIP3 H125779 10.860 4.936 19.955 -1.0467 -1.3322 1.9039 38572TIP3 H225780 10.788 4.818 19.894 -0.4686 -0.0945 -1.3623 38573TIP3 OH225781 8.709 0.636 18.621 0.7014 -0.3011 1.0412 38573TIP3 H125782 8.628 0.676 18.652 0.1116 -1.5857 1.1949 38573TIP3 H225783 8.726 0.565 18.683 0.7391 -1.4513 -0.2428 38574TIP3 OH225784 2.009 1.921 21.597 -0.4156 -0.1583 0.7686 38574TIP3 H125785 2.043 1.948 21.683 -0.3106 0.3854 0.5640 38574TIP3 H225786 2.069 1.961 21.534 -0.8680 -0.0100 0.4262 38575TIP3 OH225787 4.435 2.321 21.960 0.2272 -0.7963 0.6894 38575TIP3 H125788 4.527 2.297 21.952 0.3789 -0.5322 1.4636 38575TIP3 H225789 4.404 2.329 21.870 1.0956 -0.3993 0.4067 38576TIP3 OH225790 8.156 6.315 2.975 0.4596 0.1172 -0.8242 38576TIP3 H125791 8.112 6.270 3.047 -0.3094 -1.5158 -2.2238 38576TIP3 H225792 8.237 6.267 2.963 1.2012 1.1895 -0.2552 38577TIP3 OH225793 6.441 9.937 0.909 0.1513 0.5687 0.4397 38577TIP3 H125794 6.518 9.986 0.881 0.7153 0.0193 1.0049 38577TIP3 H225795 6.388 10.001 0.957 -0.5232 1.3574 -1.2760 38578TIP3 OH225796 6.758 2.909 20.444 -0.0980 0.9013 -0.5782 38578TIP3 H125797 6.800 2.835 20.401 -0.0588 0.8582 -0.4633 38578TIP3 H225798 6.666 2.903 20.417 -0.2559 0.3624 0.0533 38579TIP3 OH225799 11.007 11.400 21.132 -0.0251 -0.1500 0.4587 38579TIP3 H125800 11.025 11.390 21.038 -0.5915 -1.6702 0.4818 38579TIP3 H225801 11.025 11.492 21.150 -5.0375 1.7237 -2.3079 38580TIP3 OH225802 3.441 0.361 1.475 -0.4690 -0.0124 1.0335 38580TIP3 H125803 3.535 0.364 1.492 0.0753 -1.6441 -1.3294 38580TIP3 H225804 3.424 0.434 1.416 -0.6379 0.1010 1.2200 38581TIP3 OH225805 7.738 5.627 20.950 0.0434 0.2018 0.5104 38581TIP3 H125806 7.675 5.641 20.879 1.5408 -1.4463 -1.2727 38581TIP3 H225807 7.708 5.547 20.993 0.8204 -0.5686 -0.3229 38582TIP3 OH225808 1.610 8.390 20.593 0.4355 -0.2881 0.6460 38582TIP3 H125809 1.564 8.377 20.676 1.9702 -2.7709 1.2092 38582TIP3 H225810 1.702 8.394 20.617 0.8095 0.6698 -0.8230 38583TIP3 OH225811 4.972 3.720 1.696 -0.4092 -0.0957 -0.0268 38583TIP3 H125812 4.949 3.629 1.677 0.5380 -0.7181 1.5952 38583TIP3 H225813 4.930 3.738 1.779 -0.6850 1.0124 -0.3937 38584TIP3 OH225814 8.837 9.404 19.396 0.4020 0.7963 0.6095 38584TIP3 H125815 8.803 9.420 19.484 0.4765 1.8293 0.4597 38584TIP3 H225816 8.787 9.463 19.340 -1.1545 -1.3361 -0.3995 38585TIP3 OH225817 8.987 3.901 22.174 -0.4383 -0.9703 0.2877 38585TIP3 H125818 9.014 3.826 22.227 1.2278 -0.2787 0.4876 38585TIP3 H225819 8.974 3.865 22.086 -0.2382 -1.5936 0.5088 38586TIP3 OH225820 11.006 8.034 21.374 0.5527 -0.1270 -0.2251 38586TIP3 H125821 10.941 8.094 21.338 -0.7763 -0.8469 0.8818 38586TIP3 H225822 10.982 7.948 21.338 1.0977 -0.3472 -0.0778 38587TIP3 OH225823 4.080 4.953 19.840 -0.0714 0.3308 0.6273 38587TIP3 H125824 4.123 4.930 19.758 -0.4250 -1.9546 1.0097 38587TIP3 H225825 4.018 5.022 19.816 -0.9295 -1.0137 -1.2713 38588TIP3 OH225826 10.477 0.440 20.951 0.3622 -1.1320 0.9617 38588TIP3 H125827 10.539 0.413 21.019 -0.8940 0.9014 3.0636 38588TIP3 H225828 10.517 0.517 20.911 0.7967 -1.9480 -0.2629 38589TIP3 OH225829 1.828 10.616 21.053 -0.1901 0.0317 -0.0615 38589TIP3 H125830 1.800 10.611 21.144 -2.2245 0.7079 -0.6090 38589TIP3 H225831 1.808 10.529 21.017 -0.5823 0.1814 -0.1980 38590TIP3 OH225832 10.495 7.649 19.790 0.1408 -0.2917 -0.9060 38590TIP3 H125833 10.564 7.687 19.736 -0.0564 0.5617 -0.5787 38590TIP3 H225834 10.539 7.582 19.842 0.4883 -0.5632 -1.5433 38591TIP3 OH225835 5.167 5.948 0.386 -0.1486 -0.3230 0.0089 38591TIP3 H125836 5.148 6.006 0.460 -0.1547 2.5400 -2.0278 38591TIP3 H225837 5.247 5.903 0.411 -1.1393 -0.9175 2.4621 38592TIP3 OH225838 4.501 3.972 0.833 0.6522 -0.3041 0.0289 38592TIP3 H125839 4.481 3.958 0.925 2.9098 0.6528 0.7374 38592TIP3 H225840 4.578 4.029 0.833 0.7029 -0.2452 -2.4526 38593TIP3 OH225841 0.748 6.159 0.800 0.2078 0.1748 -0.1914 38593TIP3 H125842 0.767 6.098 0.871 1.9628 1.2674 0.3633 38593TIP3 H225843 0.716 6.238 0.844 1.2127 0.8261 -0.5846 38594TIP3 OH225844 1.647 1.556 0.349 0.1225 -0.1434 0.3388 38594TIP3 H125845 1.615 1.602 0.426 0.0247 -0.4541 0.4852 38594TIP3 H225846 1.736 1.589 0.336 -0.0718 0.3472 0.2300 38595TIP3 OH225847 7.009 0.569 3.728 0.0441 0.4022 -0.0445 38595TIP3 H125848 7.047 0.630 3.665 0.7005 -1.8526 -1.9449 38595TIP3 H225849 7.079 0.506 3.747 -0.5609 0.2381 1.9506 38596TIP3 OH225850 2.323 1.076 22.147 -0.6958 -0.3404 -0.1892 38596TIP3 H125851 2.232 1.097 22.125 -0.5686 1.4586 0.8404 38596TIP3 H225852 2.369 1.160 22.142 0.7658 -1.0934 0.0536 38597TIP3 OH225853 6.703 7.325 20.550 -0.2103 -0.6176 -0.3779 38597TIP3 H125854 6.648 7.278 20.613 3.3201 -1.6516 2.2694 38597TIP3 H225855 6.729 7.405 20.596 -0.6291 0.6073 -2.1546 38598TIP3 OH225856 7.834 10.456 0.953 0.0562 0.2436 -0.2915 38598TIP3 H125857 7.803 10.368 0.973 1.3584 -0.1439 0.1182 38598TIP3 H225858 7.919 10.462 0.997 -1.1096 2.6025 1.9595 38599TIP3 OH225859 6.110 7.564 20.031 -0.4130 -1.0234 0.0293 38599TIP3 H125860 6.070 7.594 20.113 1.8583 0.7683 0.5642 38599TIP3 H225861 6.038 7.522 19.984 -3.1402 2.4742 0.6620 38600TIP3 OH225862 6.850 11.530 3.261 0.4734 -0.1048 0.3534 38600TIP3 H125863 6.779 11.574 3.213 0.4799 0.7648 1.0987 38600TIP3 H225864 6.807 11.496 3.339 0.7837 0.0417 0.5920 38601TIP3 OH225865 6.583 9.403 21.440 0.5752 0.7073 0.5749 38601TIP3 H125866 6.602 9.355 21.359 -1.1038 0.7862 0.1067 38601TIP3 H225867 6.556 9.335 21.502 0.2156 0.8178 0.5422 38602TIP3 OH225868 6.270 10.134 20.875 -0.1394 -0.3010 0.2632 38602TIP3 H125869 6.248 10.169 20.789 -0.4646 -0.0445 0.4522 38602TIP3 H225870 6.193 10.151 20.929 1.0432 2.0270 1.3537 38603TIP3 OH225871 10.422 9.182 20.127 0.5792 0.4608 0.0352 38603TIP3 H125872 10.415 9.276 20.142 1.8093 0.6115 -0.2067 38603TIP3 H225873 10.495 9.173 20.065 -0.4769 -0.5613 -1.1042 38604TIP3 OH225874 0.576 3.006 20.858 0.2893 -0.7019 0.1830 38604TIP3 H125875 0.607 3.032 20.945 -1.4558 0.4196 0.5073 38604TIP3 H225876 0.633 3.054 20.797 0.3332 -0.0463 0.7335 38605TIP3 OH225877 1.376 5.861 3.307 -0.2134 -0.2965 -0.2003 38605TIP3 H125878 1.468 5.888 3.311 -0.2329 -0.1571 -0.6126 38605TIP3 H225879 1.333 5.913 3.375 -0.0544 -0.0909 -0.2565 38606TIP3 OH225880 10.075 7.530 20.159 -0.0650 -0.1372 -0.4385 38606TIP3 H125881 10.029 7.600 20.112 -0.4916 -0.7381 -0.9394 38606TIP3 H225882 10.024 7.518 20.239 1.2892 1.6518 0.7773 38607TIP3 OH225883 4.137 4.876 19.578 0.1024 -0.3645 0.1554 38607TIP3 H125884 4.061 4.825 19.549 -0.5901 -0.3326 1.7978 38607TIP3 H225885 4.144 4.947 19.514 -1.5078 -0.1498 0.1782 38608TIP3 OH225886 6.939 0.149 19.088 -0.6191 -0.2360 0.3083 38608TIP3 H125887 6.844 0.151 19.099 -0.4462 2.9519 2.3017 38608TIP3 H225888 6.959 0.056 19.073 -3.9897 -1.0147 -0.1450 38609TIP3 OH225889 5.948 5.864 21.457 0.4511 -0.1227 0.1043 38609TIP3 H125890 5.853 5.881 21.460 0.4655 -0.1976 1.1487 38609TIP3 H225891 5.987 5.951 21.452 0.3200 -0.1097 -1.0006 38610TIP3 OH225892 7.117 8.174 19.944 -0.2996 -0.2941 -0.3359 38610TIP3 H125893 7.154 8.092 19.978 0.4248 0.1662 0.0182 38610TIP3 H225894 7.164 8.242 19.991 -1.7181 0.3228 0.2206 38611TIP3 OH225895 9.339 3.603 20.077 0.8473 0.2687 -0.1745 38611TIP3 H125896 9.335 3.550 20.157 1.8850 -0.2100 -0.4300 38611TIP3 H225897 9.400 3.557 20.020 1.1578 1.3207 -0.7199 38612TIP3 OH225898 7.187 1.024 18.855 -0.5411 -0.1488 -0.1011 38612TIP3 H125899 7.204 1.081 18.929 -0.0034 1.1123 -1.1571 38612TIP3 H225900 7.265 1.031 18.800 -0.3553 -2.0923 -0.1754 38613TIP3 OH225901 7.841 11.393 18.527 -0.2563 0.1739 -0.1761 38613TIP3 H125902 7.876 11.446 18.456 -0.0015 0.9970 0.5486 38613TIP3 H225903 7.759 11.436 18.552 -0.8917 -0.7227 -0.6776 38614TIP3 OH225904 9.507 7.381 19.359 0.2104 0.9335 -0.3543 38614TIP3 H125905 9.598 7.359 19.340 1.0148 2.5703 1.2999 38614TIP3 H225906 9.457 7.306 19.327 2.2901 -0.8872 0.4347 38615TIP3 OH225907 11.123 4.425 19.856 -0.5763 0.7234 0.3830 38615TIP3 H125908 11.187 4.469 19.800 -1.1842 -0.1888 -1.0954 38615TIP3 H225909 11.175 4.366 19.910 0.0259 1.6548 0.8568 38616TIP3 OH225910 10.014 5.081 3.352 -0.3503 0.5224 1.0249 38616TIP3 H125911 10.009 5.145 3.424 -1.3176 0.2473 1.2200 38616TIP3 H225912 10.042 5.132 3.277 0.7223 0.8100 1.6033 38617TIP3 OH225913 11.215 7.770 19.915 -0.0072 0.3294 -0.4471 38617TIP3 H125914 11.168 7.836 19.965 0.6669 -0.3219 1.1140 38617TIP3 H225915 11.282 7.819 19.867 0.3219 0.8253 0.4996 38618TIP3 OH225916 3.836 4.106 0.212 -0.2874 0.0620 -0.0666 38618TIP3 H125917 3.922 4.119 0.172 0.6944 -1.6740 1.3330 38618TIP3 H225918 3.805 4.195 0.233 1.2320 0.7042 -0.4414 38619TIP3 OH225919 7.642 9.207 22.369 -0.3361 0.0095 0.1447 38619TIP3 H125920 7.705 9.251 22.313 -0.8961 0.4361 -0.1493 38619TIP3 H225921 7.661 9.241 22.457 0.1324 -0.1989 0.1307 38620TIP3 OH225922 5.434 10.388 19.060 -0.8172 0.1677 0.4696 38620TIP3 H125923 5.438 10.412 18.967 -1.9802 0.5250 0.4954 38620TIP3 H225924 5.518 10.344 19.077 0.3696 2.0783 -0.1653 38621TIP3 OH225925 11.017 3.012 21.178 0.3760 0.0505 0.0966 38621TIP3 H125926 11.070 3.078 21.222 -0.7801 0.0351 1.5843 38621TIP3 H225927 10.977 3.058 21.104 0.6526 0.6553 0.3207 38622TIP3 OH225928 10.931 2.803 0.829 -0.0727 -0.1314 0.2297 38622TIP3 H125929 10.918 2.719 0.874 -1.4028 -0.1545 -0.1420 38622TIP3 H225930 11.016 2.794 0.786 0.4836 -0.7117 1.4147 38623TIP3 OH225931 2.947 9.203 1.538 0.4169 0.1357 -0.2387 38623TIP3 H125932 2.873 9.259 1.559 1.5125 0.6887 2.6013 38623TIP3 H225933 2.921 9.116 1.569 1.5976 0.7296 2.7797 38624TIP3 OH225934 10.848 3.871 2.161 -0.2490 0.1878 0.2021 38624TIP3 H125935 10.791 3.851 2.235 1.1438 0.3008 1.3528 38624TIP3 H225936 10.889 3.788 2.138 1.2491 0.5774 1.2793 38625TIP3 OH225937 11.231 8.868 2.504 -0.0825 -0.3116 0.0076 38625TIP3 H125938 11.219 8.910 2.589 -0.7064 1.0364 -0.7167 38625TIP3 H225939 11.145 8.831 2.483 -0.7188 1.7345 -1.2331 38626TIP3 OH225940 -0.024 10.950 0.297 0.2301 0.2499 -0.3919 38626TIP3 H125941 0.019 10.866 0.283 0.8471 0.6627 -1.0312 38626TIP3 H225942 0.014 11.008 0.231 -0.3969 0.9563 -0.1475 38627TIP3 OH225943 10.626 3.252 1.484 0.0285 0.3036 -0.3141 38627TIP3 H125944 10.632 3.330 1.540 -0.8492 -0.6417 1.1741 38627TIP3 H225945 10.716 3.222 1.475 0.3312 1.2402 -0.5401 38628TIP3 OH225946 0.504 6.376 3.442 0.5955 0.4328 0.3955 38628TIP3 H125947 0.462 6.298 3.404 0.4136 0.1298 1.2086 38628TIP3 H225948 0.455 6.392 3.523 0.7247 1.3100 0.3064 38629TIP3 OH225949 9.878 10.914 19.490 -0.2092 0.1627 0.1194 38629TIP3 H125950 9.897 10.896 19.582 -0.5719 -0.1287 0.1382 38629TIP3 H225951 9.842 10.833 19.456 -2.3201 0.9557 0.3338 38630TIP3 OH225952 9.731 1.670 3.206 0.5726 0.0135 0.1654 38630TIP3 H125953 9.781 1.724 3.267 2.9295 -1.2009 -0.5619 38630TIP3 H225954 9.762 1.581 3.222 -0.5025 -0.6410 -1.1768 38631TIP3 OH225955 5.360 1.630 0.554 -0.2535 0.0676 0.0974 38631TIP3 H125956 5.392 1.615 0.465 -0.7539 -0.5085 0.0090 38631TIP3 H225957 5.265 1.633 0.546 -0.3842 -1.3629 0.8014 38632TIP3 OH225958 8.676 4.777 21.566 0.0341 -0.1450 -0.4831 38632TIP3 H125959 8.744 4.716 21.592 -0.0865 0.4824 1.5005 38632TIP3 H225960 8.715 4.864 21.578 -0.5335 0.2119 -1.0874 38633TIP3 OH225961 7.966 9.174 1.105 0.0058 -0.6448 -0.2979 38633TIP3 H125962 8.021 9.127 1.168 -0.7190 0.0706 0.9272 38633TIP3 H225963 7.888 9.119 1.095 -0.6759 0.0631 0.8499 38634TIP3 OH225964 0.725 7.186 1.141 0.1842 0.0543 -0.3615 38634TIP3 H125965 0.711 7.279 1.121 1.2231 0.4010 0.4418 38634TIP3 H225966 0.653 7.164 1.199 0.6672 0.7304 0.5185 38635TIP3 OH225967 11.225 5.951 20.637 -0.1323 0.3922 -0.0962 38635TIP3 H125968 11.163 5.990 20.575 -0.6115 0.9658 0.7356 38635TIP3 H225969 11.308 5.994 20.617 -0.5379 1.4396 0.4365 38636TIP3 OH225970 1.983 11.015 0.211 0.3754 -0.9498 0.1050 38636TIP3 H125971 1.948 11.067 0.139 0.3324 -0.5411 0.4201 38636TIP3 H225972 2.048 11.071 0.252 0.0172 -0.9698 0.7196 38637TIP3 OH225973 5.831 0.969 1.003 -0.0558 0.4213 -0.2681 38637TIP3 H125974 5.902 1.032 0.997 0.1977 0.2433 0.6826 38637TIP3 H225975 5.849 0.919 1.083 -1.7099 0.9378 0.4877 38638TIP3 OH225976 9.412 5.990 0.686 -0.5211 -0.3673 -0.2418 38638TIP3 H125977 9.437 5.911 0.734 0.7953 0.6981 0.9267 38638TIP3 H225978 9.495 6.030 0.661 -1.1364 1.0266 -0.1469 38639TIP3 OH225979 0.469 5.732 1.736 -0.1675 0.1132 -0.0748 38639TIP3 H125980 0.521 5.718 1.816 0.8123 -1.3714 -0.9175 38639TIP3 H225981 0.439 5.644 1.712 -0.9820 0.6284 -1.0143 38640TIP3 OH225982 1.180 2.351 21.559 0.0518 -0.2929 0.7874 38640TIP3 H125983 1.174 2.273 21.505 -0.1641 0.3610 -0.1598 38640TIP3 H225984 1.259 2.396 21.529 0.6245 -0.5293 1.8671 38641TIP3 OH225985 4.428 2.502 19.584 -0.0612 -0.4172 -0.5014 38641TIP3 H125986 4.431 2.410 19.557 0.1819 -1.1772 1.9137 38641TIP3 H225987 4.408 2.549 19.503 1.5223 -2.4050 -2.1962 38642TIP3 OH225988 5.386 5.811 0.493 0.1382 0.0703 -0.2453 38642TIP3 H125989 5.389 5.717 0.513 -1.5042 0.0034 -0.1792 38642TIP3 H225990 5.434 5.852 0.565 -1.1847 -0.5710 1.0659 38643TIP3 OH225991 7.758 2.255 20.599 0.2204 0.0048 0.1066 38643TIP3 H125992 7.713 2.218 20.674 0.2632 -0.5831 -0.1551 38643TIP3 H225993 7.792 2.180 20.551 1.2425 0.4239 0.1402 38644TIP3 OH225994 3.123 5.161 20.691 -0.3828 0.4542 0.2150 38644TIP3 H125995 3.198 5.189 20.637 -1.4404 1.6256 -0.7007 38644TIP3 H225996 3.067 5.113 20.629 0.5932 -2.4092 1.3740 38645TIP3 OH225997 5.354 3.723 20.336 -0.0378 -0.7231 0.0738 38645TIP3 H125998 5.295 3.735 20.261 -0.2245 -0.1488 0.3076 38645TIP3 H225999 5.442 3.723 20.297 -0.2063 -2.6171 -0.3991 38646TIP3 OH226000 0.674 1.656 19.887 0.0368 -0.2740 0.5364 38646TIP3 H126001 0.695 1.730 19.944 -0.7098 -0.2152 0.7519 38646TIP3 H226002 0.590 1.681 19.847 0.2687 -0.5708 -0.1453 38647TIP3 OH226003 2.098 5.068 20.955 0.3105 0.3782 0.0046 38647TIP3 H126004 2.056 5.135 20.900 0.3202 0.5733 0.2305 38647TIP3 H226005 2.190 5.096 20.959 0.4442 -0.0051 -0.4265 38648TIP3 OH226006 7.975 4.651 3.530 0.3470 0.0430 0.2950 38648TIP3 H126007 8.049 4.604 3.490 0.3884 -0.6417 1.1478 38648TIP3 H226008 7.927 4.583 3.577 0.5409 0.9016 1.7653 38649TIP3 OH226009 5.175 5.529 21.244 0.5832 0.1851 -0.0203 38649TIP3 H126010 5.186 5.569 21.330 -1.2040 -0.1558 0.3932 38649TIP3 H226011 5.081 5.513 21.236 1.0014 -2.3246 -0.8917 38650TIP3 OH226012 7.481 6.067 1.879 -0.2132 0.2824 0.1136 38650TIP3 H126013 7.512 5.978 1.860 -0.9886 0.0688 -0.1759 38650TIP3 H226014 7.489 6.113 1.795 -0.5546 0.2645 0.0724 38651TIP3 OH226015 5.858 6.606 1.116 0.2943 -0.2245 0.0281 38651TIP3 H126016 5.783 6.552 1.091 -0.9523 0.7974 1.4233 38651TIP3 H226017 5.827 6.657 1.190 1.9094 1.3376 -0.3234 38652TIP3 OH226018 6.056 9.775 20.545 -0.2175 -0.0939 -0.2796 38652TIP3 H126019 6.126 9.838 20.561 -0.4282 -0.0341 0.4582 38652TIP3 H226020 6.060 9.757 20.452 -0.2683 1.1549 -0.5375 38653TIP3 OH226021 0.388 2.883 0.994 -0.0823 -0.1332 0.0982 38653TIP3 H126022 0.374 2.957 1.054 -0.8380 0.8184 -1.1881 38653TIP3 H226023 0.477 2.896 0.962 0.3957 -0.7564 1.1353 38654TIP3 OH226024 9.223 7.727 1.903 0.1867 -0.3005 0.3684 38654TIP3 H126025 9.160 7.799 1.903 -0.6452 -0.9820 -0.7413 38654TIP3 H226026 9.204 7.679 1.984 1.2679 1.1279 1.4980 38655TIP3 OH226027 0.657 9.076 21.209 -0.4513 -0.0748 -0.1090 38655TIP3 H126028 0.688 9.061 21.298 2.0161 -1.1860 -1.0715 38655TIP3 H226029 0.565 9.050 21.211 -0.2603 -0.7626 1.9336 38656TIP3 OH226030 8.923 7.886 21.861 0.5287 0.2756 0.1138 38656TIP3 H126031 8.899 7.860 21.772 -0.0671 1.8393 -0.2181 38656TIP3 H226032 8.903 7.809 21.915 -1.8613 0.2573 -0.6852 38657TIP3 OH226033 11.384 6.495 19.116 -0.4341 -0.3548 -0.0769 38657TIP3 H126034 11.352 6.575 19.075 -0.6538 -0.0233 0.7032 38657TIP3 H226035 11.456 6.465 19.061 0.1523 0.8072 0.0354 38658TIP3 OH226036 8.119 7.344 0.172 -0.1073 0.1753 0.7419 38658TIP3 H126037 8.146 7.314 0.086 -0.3284 0.6671 0.4984 38658TIP3 H226038 8.144 7.436 0.175 -2.0678 0.7752 0.3505 38659TIP3 OH226039 3.389 5.715 20.164 -0.5505 0.3290 -0.1164 38659TIP3 H126040 3.436 5.672 20.094 -0.3158 -0.6450 0.6259 38659TIP3 H226041 3.404 5.660 20.241 -1.4502 0.9455 0.5193 38660TIP3 OH226042 11.269 0.036 20.279 -0.2757 -0.0048 0.4287 38660TIP3 H126043 11.353 0.064 20.243 0.1254 0.8995 1.9483 38660TIP3 H226044 11.282 -0.056 20.302 -0.8394 -0.8977 -2.4174 38661TIP3 OH226045 6.827 9.411 1.975 -0.4107 -0.2305 0.5462 38661TIP3 H126046 6.839 9.502 1.999 -1.7973 -0.2835 1.5583 38661TIP3 H226047 6.915 9.378 1.960 0.0551 1.6145 -1.2630 38662TIP3 OH226048 5.063 4.906 0.374 0.5951 0.3181 -0.1593 38662TIP3 H126049 5.095 4.861 0.296 -1.3410 -0.3860 -0.5994 38662TIP3 H226050 5.140 4.914 0.430 1.9034 0.2998 -1.8722 38663TIP3 OH226051 8.248 5.494 19.239 -0.1800 0.1186 -0.2485 38663TIP3 H126052 8.244 5.423 19.175 1.2283 0.2309 -0.4969 38663TIP3 H226053 8.180 5.556 19.211 -0.0602 -0.1721 -1.2150 38664TIP3 OH226054 1.768 3.433 22.316 0.2702 0.4473 0.3667 38664TIP3 H126055 1.805 3.372 22.252 0.8125 -0.3109 1.3736 38664TIP3 H226056 1.843 3.484 22.346 -0.1181 1.3679 -0.1806 38665TIP3 OH226057 1.251 4.897 21.252 0.1005 -0.0512 -0.2699 38665TIP3 H126058 1.180 4.842 21.284 -0.4791 0.9172 0.1537 38665TIP3 H226059 1.268 4.959 21.323 1.3061 -0.1942 -0.4010 38666TIP3 OH226060 2.413 0.343 19.779 -0.4234 0.1420 -0.3301 38666TIP3 H126061 2.491 0.295 19.809 -0.6117 -0.2606 -0.4874 38666TIP3 H226062 2.410 0.328 19.685 0.0528 1.2451 -0.5443 38667TIP3 OH226063 10.079 10.043 21.148 -0.0547 0.1819 0.1070 38667TIP3 H126064 10.020 9.968 21.139 0.4311 -0.0327 -1.4834 38667TIP3 H226065 10.022 10.114 21.178 -1.0109 -0.1867 -0.7850 38668TIP3 OH226066 7.502 9.208 1.588 -0.6956 -0.2572 0.0544 38668TIP3 H126067 7.560 9.281 1.567 0.4694 -1.0829 0.3419 38668TIP3 H226068 7.426 9.249 1.630 -0.3056 0.8306 -0.2759 38669TIP3 OH226069 10.618 8.684 20.916 -0.0151 0.0939 0.5446 38669TIP3 H126070 10.647 8.687 20.825 1.0950 -2.5910 0.7146 38669TIP3 H226071 10.523 8.696 20.912 -0.2911 -2.0966 -1.2373 38670TIP3 OH226072 8.775 6.693 2.930 -0.2529 -0.2033 -0.1570 38670TIP3 H126073 8.757 6.729 2.844 -0.2923 0.8390 0.2732 38670TIP3 H226074 8.849 6.634 2.917 -0.7601 -0.6686 -1.0364 38671TIP3 OH226075 0.961 3.762 1.809 0.0508 0.6019 -0.1667 38671TIP3 H126076 0.993 3.834 1.864 1.5898 -0.3716 0.2677 38671TIP3 H226077 0.866 3.776 1.804 -0.0522 1.0748 2.2170 38672TIP3 OH226078 6.618 8.594 21.255 -0.3077 0.6052 0.5069 38672TIP3 H126079 6.634 8.672 21.308 1.4601 0.5175 0.1610 38672TIP3 H226080 6.585 8.628 21.172 -5.2787 0.6835 2.1390 38673TIP3 OH226081 11.328 2.472 22.074 0.3285 0.1667 -0.4761 38673TIP3 H126082 11.344 2.497 22.165 -0.1107 -2.3327 0.3671 38673TIP3 H226083 11.415 2.453 22.039 0.5442 1.6018 -0.7415 38674TIP3 OH226084 7.592 11.221 3.459 -0.1941 0.1172 0.4290 38674TIP3 H126085 7.597 11.222 3.555 1.2670 -1.3386 0.4070 38674TIP3 H226086 7.682 11.235 3.430 -0.5589 0.1512 -0.7376 38675TIP3 OH226087 1.002 3.296 3.761 0.8261 -0.1831 -0.1497 38675TIP3 H126088 1.032 3.335 3.843 0.8476 -1.4015 0.4496 38675TIP3 H226089 1.071 3.233 3.739 1.2172 0.6964 -1.5422 38676TIP3 OH226090 1.882 11.588 21.113 -0.1155 -0.5585 0.1281 38676TIP3 H126091 1.826 11.513 21.135 0.2342 -1.0571 -0.6380 38676TIP3 H226092 1.966 11.567 21.154 -0.3807 0.0422 1.0116 38677TIP3 OH226093 1.322 3.085 2.132 -0.2765 -0.1355 0.8629 38677TIP3 H126094 1.262 3.150 2.094 0.4096 -0.5656 -1.0791 38677TIP3 H226095 1.265 3.015 2.163 -0.9439 0.8137 1.8709 38678TIP3 OH226096 8.225 5.018 1.588 0.0124 0.2036 -0.0648 38678TIP3 H126097 8.257 4.977 1.508 -2.3639 0.2403 -1.1382 38678TIP3 H226098 8.289 5.088 1.606 1.3451 -0.6891 -1.1151 38679TIP3 OH226099 10.433 6.124 19.818 0.6994 0.2620 -0.6224 38679TIP3 H126100 10.355 6.117 19.763 0.7116 -1.9772 -0.4401 38679TIP3 H226101 10.404 6.173 19.895 -1.2003 -2.2719 0.4290 38680TIP3 OH226102 2.452 11.366 20.006 0.0707 0.8412 -0.8666 38680TIP3 H126103 2.378 11.315 20.038 -1.9295 2.1124 -3.1228 38680TIP3 H226104 2.507 11.303 19.959 1.7005 -0.5269 2.5587 38681TIP3 OH226105 2.159 8.067 21.575 -0.6475 -0.1341 -0.2543 38681TIP3 H126106 2.248 8.032 21.566 -1.0176 -0.8022 -1.4061 38681TIP3 H226107 2.105 7.991 21.595 -0.7133 0.5198 2.4667 38682TIP3 OH226108 6.636 9.142 21.025 0.0272 0.1187 -0.1829 38682TIP3 H126109 6.542 9.121 21.021 -0.5705 1.9666 1.7046 38682TIP3 H226110 6.656 9.177 20.938 -1.5502 1.3544 -0.1170 38683TIP3 OH226111 6.520 4.161 1.967 -0.7404 0.2134 -0.2345 38683TIP3 H126112 6.488 4.246 1.936 -0.1083 1.2913 1.8786 38683TIP3 H226113 6.591 4.138 1.907 -2.6578 -0.1954 -2.4547 38684TIP3 OH226114 2.214 2.673 20.606 0.2083 0.2876 0.1913 38684TIP3 H126115 2.210 2.588 20.650 1.5255 0.4498 0.6460 38684TIP3 H226116 2.282 2.721 20.652 0.4164 1.1017 -0.9276 38685TIP3 OH226117 2.229 6.309 21.760 0.0592 -0.2107 0.1218 38685TIP3 H126118 2.218 6.215 21.748 -1.1635 -0.1447 0.5543 38685TIP3 H226119 2.278 6.317 21.842 -3.0290 -0.4741 2.1571 38686TIP3 OH226120 0.866 5.525 19.288 0.4108 0.1297 0.3963 38686TIP3 H126121 0.956 5.539 19.317 0.9124 -3.3524 0.8825 38686TIP3 H226122 0.868 5.441 19.243 -2.5894 0.0415 0.2441 38687TIP3 OH226123 7.529 4.068 2.999 -0.3597 -0.4106 1.3562 38687TIP3 H126124 7.482 3.989 2.974 0.2619 -0.3250 -0.1713 38687TIP3 H226125 7.584 4.089 2.923 0.7459 0.5370 2.3737 38688TIP3 OH226126 4.558 9.308 20.438 0.7188 -0.0555 -0.1215 38688TIP3 H126127 4.498 9.364 20.389 1.0195 0.0164 -0.4078 38688TIP3 H226128 4.642 9.353 20.434 0.8204 -0.2138 0.1821 38689TIP3 OH226129 10.473 9.000 1.991 -0.0720 0.4715 0.2836 38689TIP3 H126130 10.458 8.926 2.050 -0.2359 -0.4007 -0.8306 38689TIP3 H226131 10.389 9.045 1.986 -0.0567 0.5536 0.7060 38690TIP3 OH226132 7.014 0.713 21.722 -0.3227 0.4618 0.0909 38690TIP3 H126133 7.080 0.667 21.773 -1.5988 0.1364 1.5137 38690TIP3 H226134 6.997 0.656 21.647 -1.0452 -0.8959 1.2271 38691TIP3 OH226135 3.680 2.773 22.359 0.3398 0.0511 -0.0142 38691TIP3 H126136 3.588 2.745 22.355 0.7304 -1.1883 -2.5514 38691TIP3 H226137 3.721 2.713 22.421 -0.3935 0.0985 0.5324 38692TIP3 OH226138 1.867 2.442 1.970 -0.1862 0.6895 0.1230 38692TIP3 H126139 1.894 2.447 1.878 -2.1731 0.8375 -0.5043 38692TIP3 H226140 1.791 2.384 1.969 -0.8955 1.5523 1.5170 38693TIP3 OH226141 6.453 11.464 1.364 -0.1929 1.1234 -0.4490 38693TIP3 H126142 6.453 11.377 1.324 -1.3632 0.7974 0.1978 38693TIP3 H226143 6.457 11.447 1.458 2.6760 1.8813 -0.3384 38694TIP3 OH226144 9.295 2.894 1.050 0.1234 0.0091 0.0885 38694TIP3 H126145 9.326 2.859 1.134 0.9168 0.7868 0.1431 38694TIP3 H226146 9.355 2.858 0.985 0.2724 0.3846 0.0146 38695TIP3 OH226147 9.618 3.016 3.491 -0.9767 -0.0242 -0.0697 38695TIP3 H126148 9.645 3.005 3.400 -2.1163 0.2470 -0.4659 38695TIP3 H226149 9.682 2.967 3.542 -1.4458 -1.8786 -1.1744 38696TIP3 OH226150 9.464 0.626 22.481 -0.3205 0.1702 -0.0909 38696TIP3 H126151 9.518 0.695 22.443 -0.1645 1.6010 2.4793 38696TIP3 H226152 9.375 0.660 22.477 -0.2412 0.5768 1.2049 38697TIP3 OH226153 8.036 4.882 21.456 0.0427 -0.1662 0.1736 38697TIP3 H126154 8.068 4.956 21.403 0.0752 0.3994 0.9644 38697TIP3 H226155 7.991 4.826 21.393 -0.8769 1.0374 -0.2903 38698TIP3 OH226156 7.544 0.993 21.326 0.8391 0.0809 0.5746 38698TIP3 H126157 7.565 0.924 21.390 0.5047 0.3632 0.9916 38698TIP3 H226158 7.534 0.946 21.243 -0.0738 -0.4744 0.9806 38699TIP3 OH226159 10.129 2.184 2.676 0.4752 -0.0565 0.0990 38699TIP3 H126160 10.059 2.185 2.741 -0.5073 -0.8848 -0.9181 38699TIP3 H226161 10.108 2.256 2.617 1.2657 0.5769 0.5634 38700TIP3 OH226162 9.432 5.596 18.538 -0.1113 0.0959 0.1290 38700TIP3 H126163 9.436 5.670 18.477 1.5266 0.4934 0.6663 38700TIP3 H226164 9.480 5.626 18.615 -0.7928 -0.9706 1.0019 38701TIP3 OH226165 0.396 1.625 19.730 -0.2456 0.1492 0.2473 38701TIP3 H126166 0.435 1.539 19.745 0.8072 0.6874 0.6517 38701TIP3 H226167 0.311 1.621 19.774 0.6510 -0.0039 2.0396 38702TIP3 OH226168 6.391 9.040 0.732 -0.6814 -0.1251 0.1905 38702TIP3 H126169 6.437 8.985 0.795 -3.5221 -1.6578 1.0859 38702TIP3 H226170 6.300 9.041 0.763 -1.6888 1.1174 -2.5377 38703TIP3 OH226171 6.983 3.895 0.645 -0.1341 0.3232 0.4922 38703TIP3 H126172 6.988 3.933 0.733 -0.3742 2.8194 -0.4828 38703TIP3 H226173 7.059 3.930 0.599 0.6050 -1.8240 -0.0507 38704TIP3 OH226174 4.521 7.603 20.911 -0.0366 -0.0054 -0.1147 38704TIP3 H126175 4.444 7.577 20.860 -0.4749 -1.4641 1.2098 38704TIP3 H226176 4.531 7.697 20.893 -2.3434 0.3052 -0.0474 38705TIP3 OH226177 8.205 8.043 21.353 0.1073 -0.0006 -0.3385 38705TIP3 H126178 8.250 8.051 21.269 -2.4258 4.7704 -1.6160 38705TIP3 H226179 8.137 7.977 21.338 -0.1528 0.5972 -2.0415 38706TIP3 OH226180 8.675 0.246 19.843 0.0805 -0.2851 0.0396 38706TIP3 H126181 8.722 0.176 19.797 -3.8573 -2.8848 -0.5281 38706TIP3 H226182 8.646 0.305 19.773 0.9625 0.3595 0.2010 38707TIP3 OH226183 5.867 5.432 21.420 0.4032 0.2512 0.2705 38707TIP3 H126184 5.952 5.475 21.422 0.1895 0.9105 -1.7873 38707TIP3 H226185 5.885 5.346 21.383 0.3390 -0.1139 1.0727 38708TIP3 OH226186 4.465 4.916 3.582 -0.1685 -0.1653 0.0766 38708TIP3 H126187 4.474 4.950 3.671 -1.1753 -0.3079 0.2398 38708TIP3 H226188 4.390 4.857 3.586 0.6895 -1.3375 -0.5378 38709TIP3 OH226189 7.805 10.932 3.545 0.4141 0.6642 0.1340 38709TIP3 H126190 7.784 10.963 3.457 -0.6102 -2.0181 -0.6631 38709TIP3 H226191 7.721 10.935 3.592 0.6654 0.7694 0.5831 38710TIP3 OH226192 10.692 0.957 0.645 0.4749 0.8759 -0.7557 38710TIP3 H126193 10.685 1.023 0.715 0.4035 1.4738 -1.3144 38710TIP3 H226194 10.777 0.916 0.660 -0.8039 -1.1700 1.5258 38711TIP3 OH226195 9.043 10.925 19.657 0.3197 -0.3304 0.5589 38711TIP3 H126196 9.046 10.908 19.563 2.7492 -0.0433 0.5301 38711TIP3 H226197 9.068 11.017 19.665 -1.6738 0.1974 1.4282 38712TIP3 OH226198 5.157 7.670 1.698 -0.5008 0.0831 -0.5278 38712TIP3 H126199 5.132 7.760 1.719 -1.8271 -0.3689 -0.0913 38712TIP3 H226200 5.156 7.667 1.603 -0.6580 0.4685 -0.5410 38713TIP3 OH226201 0.280 9.895 19.468 -0.2276 -0.3510 0.6158 38713TIP3 H126202 0.193 9.929 19.445 -0.4256 -0.1811 1.5767 38713TIP3 H226203 0.282 9.808 19.427 -0.2798 0.2118 -0.6189 38714TIP3 OH226204 10.445 0.923 21.220 -0.2618 -0.1935 -0.1842 38714TIP3 H126205 10.367 0.901 21.270 1.6972 -1.3120 2.6351 38714TIP3 H226206 10.442 1.018 21.211 0.2887 0.4369 4.1582 38715TIP3 OH226207 8.851 7.237 18.490 -0.2917 -0.0523 0.0293 38715TIP3 H126208 8.813 7.208 18.573 1.7369 0.2889 1.1360 38715TIP3 H226209 8.877 7.156 18.447 1.1826 -0.1375 1.0248 38716TIP3 OH226210 6.743 6.680 20.834 -0.7716 -0.0488 0.3668 38716TIP3 H126211 6.800 6.673 20.911 -0.3008 1.0521 0.1420 38716TIP3 H226212 6.666 6.727 20.866 -1.9480 -2.2143 0.8603 38717TIP3 OH226213 9.458 8.507 20.356 -0.1877 0.0839 -0.3105 38717TIP3 H126214 9.503 8.589 20.373 2.3592 -1.0294 -1.2234 38717TIP3 H226215 9.482 8.451 20.430 -0.6747 -0.3255 -0.4566 38718TIP3 OH226216 8.810 5.637 1.780 0.6645 -0.7024 0.5759 38718TIP3 H126217 8.905 5.642 1.765 0.5064 -0.5875 -0.5182 38718TIP3 H226218 8.784 5.554 1.741 -0.1433 0.7247 -2.1709 38719TIP3 OH226219 10.354 9.685 20.423 -0.2551 -0.2259 -0.3179 38719TIP3 H126220 10.337 9.602 20.469 0.8902 -1.9712 -2.8212 38719TIP3 H226221 10.285 9.691 20.357 -0.9267 1.4038 0.4816 38720TIP3 OH226222 8.762 2.421 19.977 0.8185 0.3778 0.2914 38720TIP3 H126223 8.669 2.408 19.994 0.4069 -2.7167 -3.0803 38720TIP3 H226224 8.803 2.337 19.998 2.9362 1.6616 1.6955 38721TIP3 OH226225 9.400 5.319 18.586 -0.2414 0.1078 0.5867 38721TIP3 H126226 9.448 5.317 18.503 -0.5724 1.2934 0.3473 38721TIP3 H226227 9.375 5.410 18.596 -2.3114 -0.4366 0.7684 38722TIP3 OH226228 2.609 8.865 1.663 -0.0809 0.3653 0.0371 38722TIP3 H126229 2.538 8.917 1.700 -1.6995 -1.5504 -0.2412 38722TIP3 H226230 2.640 8.812 1.737 0.6046 0.6868 -0.0127 38723TIP3 OH226231 10.872 7.704 18.457 0.1090 0.1837 0.0037 38723TIP3 H126232 10.783 7.667 18.454 0.2293 -0.1058 0.0367 38723TIP3 H226233 10.874 7.765 18.383 -0.7041 1.5113 1.0174 38724TIP3 OH226234 8.772 8.150 1.149 0.0649 -0.2246 -0.1682 38724TIP3 H126235 8.793 8.071 1.199 -2.0793 -0.7107 0.0506 38724TIP3 H226236 8.729 8.117 1.069 -0.7181 0.7031 -0.1442 38725TIP3 OH226237 10.376 1.250 0.659 -0.2967 -0.1963 -0.0705 38725TIP3 H126238 10.442 1.315 0.635 1.4250 -2.2516 -1.2575 38725TIP3 H226239 10.352 1.208 0.576 -1.1394 -1.2481 0.6684 38726TIP3 OH226240 2.033 10.024 2.051 -0.1717 -0.5259 0.3362 38726TIP3 H126241 1.961 10.048 2.110 -0.4552 1.4547 -0.7364 38726TIP3 H226242 2.108 10.073 2.085 0.2028 -1.0906 0.3227 38727TIP3 OH226243 7.216 8.790 20.946 0.1364 0.0641 0.4565 38727TIP3 H126244 7.227 8.826 20.857 1.8974 1.6000 1.2321 38727TIP3 H226245 7.144 8.727 20.937 -0.6491 1.1508 -1.7763 38728TIP3 OH226246 4.534 10.515 1.995 0.7524 0.1528 -0.5334 38728TIP3 H126247 4.566 10.516 1.905 1.6181 -0.1103 -0.2395 38728TIP3 H226248 4.516 10.423 2.013 -0.3287 0.3152 -0.7413 38729TIP3 OH226249 7.745 11.562 20.804 -0.1285 0.0961 0.2276 38729TIP3 H126250 7.835 11.537 20.781 -0.7754 -1.2668 -0.9738 38729TIP3 H226251 7.720 11.625 20.737 -0.3025 -0.0453 0.1601 38730TIP3 OH226252 9.832 6.746 18.490 -0.1973 0.1418 -0.5808 38730TIP3 H126253 9.750 6.700 18.470 0.1920 -0.3705 -1.0475 38730TIP3 H226254 9.898 6.677 18.491 0.3033 0.6128 -0.6824 38731TIP3 OH226255 10.977 9.117 19.569 -0.2085 0.2011 -0.6729 38731TIP3 H126256 11.020 9.163 19.641 -1.4388 0.2845 0.0452 38731TIP3 H226257 10.995 9.024 19.586 -0.6710 0.2041 -0.1172 38732TIP3 OH226258 3.866 3.379 19.948 0.1338 -0.4156 -1.0032 38732TIP3 H126259 3.901 3.294 19.921 0.1939 -0.4965 -0.6759 38732TIP3 H226260 3.872 3.434 19.869 0.0480 -0.7280 -1.2303 38733TIP3 OH226261 9.721 1.710 20.278 -0.0692 0.0950 -0.2294 38733TIP3 H126262 9.706 1.662 20.359 0.6289 -0.0725 -0.1939 38733TIP3 H226263 9.662 1.668 20.215 1.4107 -1.6937 -0.5268 38734TIP3 OH226264 8.560 6.817 22.493 0.1234 -0.2974 -0.2375 38734TIP3 H126265 8.480 6.843 22.447 1.9172 2.4852 -2.0972 38734TIP3 H226266 8.631 6.849 22.438 2.5313 -0.8578 2.3114 38735TIP3 OH226267 9.546 6.103 18.383 0.2209 0.3576 0.0429 38735TIP3 H126268 9.532 6.188 18.425 0.1206 0.1508 0.4274 38735TIP3 H226269 9.563 6.125 18.291 3.3761 1.0428 0.6806 38736TIP3 OH226270 10.864 8.810 20.972 -0.9252 0.0010 0.1184 38736TIP3 H126271 10.901 8.861 20.900 0.8327 -0.8508 0.3645 38736TIP3 H226272 10.785 8.770 20.934 -1.5612 1.7077 -0.4861 38737TIP3 OH226273 0.586 2.328 19.591 -0.0207 0.0769 -0.1766 38737TIP3 H126274 0.502 2.289 19.565 -0.3576 0.3699 0.4639 38737TIP3 H226275 0.569 2.422 19.595 -0.4646 -0.0458 2.7219 38738TIP3 OH226276 5.967 6.276 18.975 0.1351 0.3385 0.3518 38738TIP3 H126277 5.926 6.287 19.061 -1.8106 0.8611 -0.5875 38738TIP3 H226278 5.992 6.364 18.948 -0.2376 0.3136 -0.0791 38739TIP3 OH226279 0.384 8.696 19.321 -0.3957 0.5718 0.3266 38739TIP3 H126280 0.361 8.680 19.230 -1.2416 -0.1860 0.6542 38739TIP3 H226281 0.427 8.781 19.321 -0.1859 0.4784 -0.8030 38740TIP3 OH226282 11.376 9.313 21.226 -0.6990 -0.3408 0.2915 38740TIP3 H126283 11.395 9.400 21.193 -0.6675 -0.2237 0.6179 38740TIP3 H226284 11.336 9.267 21.152 -1.3904 0.1804 0.3265 38741TIP3 OH226285 7.805 0.971 21.964 0.1497 -0.7425 -0.3977 38741TIP3 H126286 7.802 0.877 21.982 1.4950 -0.8011 -0.4130 38741TIP3 H226287 7.878 1.003 22.016 2.2515 -0.3781 -3.3436 38742TIP3 OH226288 2.842 2.278 18.596 0.1658 0.2952 -0.2649 38742TIP3 H126289 2.752 2.311 18.599 -0.3148 -0.9517 -0.0553 38742TIP3 H226290 2.835 2.194 18.550 0.8841 -0.7825 1.4917 38743TIP3 OH226291 1.387 6.700 20.885 0.5293 -0.2201 -0.2274 38743TIP3 H126292 1.427 6.677 20.801 -0.0731 -1.3760 -0.2148 38743TIP3 H226293 1.296 6.672 20.877 0.2896 0.2895 0.5688 38744TIP3 OH226294 2.487 6.398 0.724 -0.5446 0.7623 -0.0935 38744TIP3 H126295 2.551 6.375 0.792 4.6264 5.5908 -2.5409 38744TIP3 H226296 2.494 6.329 0.659 -0.5442 -0.4967 1.1867 38745TIP3 OH226297 2.489 8.769 21.412 0.5268 0.2011 -0.0078 38745TIP3 H126298 2.418 8.834 21.409 -0.6008 -1.0239 -2.3763 38745TIP3 H226299 2.501 8.742 21.321 3.6896 -0.0922 0.3833 38746TIP3 OH226300 0.171 7.761 19.563 0.1955 0.4695 -0.4181 38746TIP3 H126301 0.156 7.769 19.657 0.5288 0.7664 -0.3858 38746TIP3 H226302 0.090 7.792 19.522 -0.4561 -0.9113 -0.2145 38747TIP3 OH226303 8.016 4.965 21.915 -0.4683 0.2114 -0.2775 38747TIP3 H126304 8.011 5.038 21.854 0.9825 0.3518 -0.2536 38747TIP3 H226305 8.095 4.982 21.967 -1.1724 -0.3585 1.0509 38748TIP3 OH226306 8.502 4.170 20.375 -0.0534 0.4535 -0.3765 38748TIP3 H126307 8.512 4.093 20.319 -1.5837 -0.2738 0.2973 38748TIP3 H226308 8.536 4.143 20.460 1.6055 1.3289 -0.7195 38749TIP3 OH226309 3.231 6.787 20.103 0.2263 -0.1826 -0.1502 38749TIP3 H126310 3.235 6.692 20.101 -1.4140 -0.2858 -2.1599 38749TIP3 H226311 3.204 6.812 20.014 -1.1061 2.0538 0.7786 38750TIP3 OH226312 10.730 11.495 2.406 -0.3606 -0.0384 -0.3219 38750TIP3 H126313 10.664 11.445 2.454 1.1712 -0.5375 1.3739 38750TIP3 H226314 10.742 11.575 2.457 1.0120 -0.3849 -0.0794 38751TIP3 OH226315 3.006 6.429 0.408 0.0204 -0.5283 0.0148 38751TIP3 H126316 2.935 6.492 0.401 0.8582 0.2967 -1.4404 38751TIP3 H226317 2.967 6.355 0.456 -1.9252 -0.2562 -1.0275 38752TIP3 OH226318 9.708 -0.008 2.643 0.2726 0.4070 -0.2494 38752TIP3 H126319 9.637 0.046 2.607 -0.0148 -0.8943 -1.7268 38752TIP3 H226320 9.787 0.043 2.629 -0.1134 0.9097 -0.6337 38753TIP3 OH226321 8.128 8.599 3.568 0.0821 0.0148 0.1436 38753TIP3 H126322 8.032 8.606 3.567 0.0821 0.7047 1.6545 38753TIP3 H226323 8.156 8.665 3.632 1.6015 0.0865 -0.5604 38754TIP3 OH226324 7.401 9.435 1.295 0.1000 0.4524 0.1279 38754TIP3 H126325 7.342 9.508 1.280 -1.0865 -0.5548 -0.2637 38754TIP3 H226326 7.486 9.475 1.309 -0.8789 2.0306 1.9426 38755TIP3 OH226327 7.863 7.719 1.694 -0.7108 -0.1037 0.5808 38755TIP3 H126328 7.823 7.656 1.634 -0.8387 1.2218 -0.7943 38755TIP3 H226329 7.812 7.799 1.682 1.2713 1.1419 0.0021 38756TIP3 OH226330 3.633 8.426 20.181 0.2039 0.2581 -0.3761 38756TIP3 H126331 3.548 8.440 20.138 -0.1499 -0.7783 -0.0511 38756TIP3 H226332 3.671 8.513 20.188 -0.7748 0.7223 -0.6621 38757TIP3 OH226333 7.936 10.854 2.408 -0.1371 0.1695 -0.4869 38757TIP3 H126334 8.014 10.908 2.420 -0.4181 0.8062 -1.3822 38757TIP3 H226335 7.889 10.895 2.335 -1.6074 0.1463 0.4062 38758TIP3 OH226336 3.601 3.591 20.197 0.2004 -0.4050 -0.1238 38758TIP3 H126337 3.674 3.622 20.142 1.5689 -3.1823 -0.0523 38758TIP3 H226338 3.643 3.563 20.278 -1.3082 0.1173 0.8592 38759TIP3 OH226339 10.996 0.973 21.411 0.0997 -0.5053 -0.0385 38759TIP3 H126340 11.038 1.020 21.338 0.5643 1.1390 1.2196 38759TIP3 H226341 10.909 1.012 21.417 1.3028 2.2461 2.5968 38760TIP3 OH226342 6.323 10.128 0.428 0.0503 -0.3899 0.0126 38760TIP3 H126343 6.364 10.071 0.363 0.2871 0.8018 -0.9251 38760TIP3 H226344 6.323 10.077 0.509 3.9557 -0.2482 0.2541 38761TIP3 OH226345 5.282 8.710 21.569 0.2027 0.3548 -0.2155 38761TIP3 H126346 5.357 8.652 21.579 1.5582 2.2673 1.9335 38761TIP3 H226347 5.260 8.736 21.659 -2.3278 0.7689 -0.8655 38762TIP3 OH226348 7.896 3.942 21.988 -0.2320 -0.3285 0.0318 38762TIP3 H126349 7.806 3.958 21.960 -0.8721 -2.5310 0.6239 38762TIP3 H226350 7.950 3.980 21.919 -1.6624 -0.8684 -1.4351 38763TIP3 OH226351 7.682 8.266 0.566 0.0885 -0.4063 0.3436 38763TIP3 H126352 7.721 8.351 0.585 0.0919 -0.3666 0.1550 38763TIP3 H226353 7.707 8.211 0.641 -0.5232 -0.0477 0.8275 38764TIP3 OH226354 9.117 10.508 19.359 0.0964 -0.0023 -0.2782 38764TIP3 H126355 9.201 10.552 19.349 0.2638 0.4669 2.3455 38764TIP3 H226356 9.104 10.504 19.454 -3.4673 1.1840 -0.5635 38765TIP3 OH226357 9.269 8.952 22.410 0.4880 0.3248 0.0060 38765TIP3 H126358 9.220 8.872 22.397 1.6429 -0.5884 1.0156 38765TIP3 H226359 9.355 8.923 22.440 1.1316 1.9214 -0.1827 38766TIP3 OH226360 6.752 2.276 19.534 -0.2146 -0.0697 0.6126 38766TIP3 H126361 6.740 2.211 19.465 -0.3337 3.7864 -3.4107 38766TIP3 H226362 6.663 2.304 19.556 -0.0853 1.7003 -0.9456 38767TIP3 OH226363 1.152 10.757 0.957 -0.3019 0.1151 -0.4491 38767TIP3 H126364 1.230 10.772 0.904 -0.9282 0.8448 -1.2067 38767TIP3 H226365 1.182 10.706 1.032 0.9325 0.5603 -0.6250 38768TIP3 OH226366 7.366 10.095 2.043 -0.1793 0.4352 0.0996 38768TIP3 H126367 7.306 10.078 2.116 0.6665 -0.9001 0.5208 38768TIP3 H226368 7.437 10.146 2.082 0.1338 -0.0382 0.1571 38769TIP3 OH226369 5.245 6.629 20.307 0.9855 0.0938 0.3028 38769TIP3 H126370 5.253 6.552 20.251 -1.0335 0.2815 -0.3361 38769TIP3 H226371 5.150 6.643 20.316 1.2494 2.9076 -0.2228 38770TIP3 OH226372 0.281 6.128 1.943 -0.1922 0.1980 -0.0135 38770TIP3 H126373 0.338 6.111 1.867 0.1874 1.5577 -0.0581 38770TIP3 H226374 0.313 6.068 2.010 -0.5349 -1.0287 -0.9257 38771TIP3 OH226375 10.858 11.101 19.232 0.3842 -0.5397 0.0035 38771TIP3 H126376 10.870 11.007 19.246 2.0120 -0.5659 -1.3185 38771TIP3 H226377 10.931 11.126 19.176 -0.7672 1.2713 -0.7501 38772TIP3 OH226378 1.810 11.088 21.009 -0.1770 -0.5157 -0.3363 38772TIP3 H126379 1.862 11.163 20.981 -2.5882 0.1552 -3.6027 38772TIP3 H226380 1.848 11.014 20.961 -1.4330 -0.1982 -1.9271 38773TIP3 OH226381 10.903 5.587 18.489 -0.7913 0.5050 -0.6425 38773TIP3 H126382 10.840 5.520 18.513 -1.8994 2.2050 1.6006 38773TIP3 H226383 10.985 5.559 18.530 -1.4092 0.7920 0.8673 38774TIP3 OH226384 9.722 8.494 19.783 0.2116 -0.0409 -0.3756 38774TIP3 H126385 9.641 8.511 19.830 0.0116 -0.9943 -0.3538 38774TIP3 H226386 9.759 8.416 19.825 2.1754 1.4810 0.9333 38775TIP3 OH226387 4.695 6.706 19.674 0.3827 -0.1755 0.0947 38775TIP3 H126388 4.610 6.687 19.635 -0.3289 -0.7516 1.8516 38775TIP3 H226389 4.735 6.620 19.689 1.9062 0.0898 -1.9079 38776TIP3 OH226390 0.088 0.108 0.772 0.1806 0.3903 0.0150 38776TIP3 H126391 0.147 0.072 0.706 0.6150 0.3661 0.4108 38776TIP3 H226392 0.128 0.192 0.796 -1.0413 1.3726 -1.2156 38777TIP3 OH226393 2.104 1.265 2.461 -0.3874 0.1514 -0.5367 38777TIP3 H126394 2.098 1.357 2.487 -1.7919 0.0477 -0.4163 38777TIP3 H226395 2.105 1.216 2.543 0.4844 0.0641 -0.5986 38778TIP3 OH226396 10.172 5.367 0.783 0.2946 0.1090 0.3655 38778TIP3 H126397 10.212 5.314 0.851 2.0326 -0.9210 -1.3723 38778TIP3 H226398 10.079 5.342 0.784 0.9797 -2.7435 -0.1292 38779TIP3 OH226399 8.646 10.033 0.763 0.2569 0.0479 0.3093 38779TIP3 H126400 8.637 10.035 0.859 4.0622 -0.4202 0.8296 38779TIP3 H226401 8.710 10.101 0.743 1.8931 -1.8738 -1.4854 38780TIP3 OH226402 6.194 9.079 19.186 0.0759 -0.1398 0.2812 38780TIP3 H126403 6.255 9.148 19.214 -1.8170 1.8330 -0.1877 38780TIP3 H226404 6.212 9.068 19.093 1.7001 -1.7788 0.7210 38781TIP3 OH226405 0.924 6.992 1.730 0.4602 0.5477 -0.3423 38781TIP3 H126406 0.894 7.063 1.787 2.6144 2.2363 -1.1706 38781TIP3 H226407 0.891 7.017 1.643 -0.0503 -0.2932 -0.3976 38782TIP3 OH226408 8.400 6.182 19.632 -0.0174 -0.2999 0.0953 38782TIP3 H126409 8.462 6.184 19.559 -0.8948 0.8481 -0.6559 38782TIP3 H226410 8.320 6.222 19.597 -0.8088 -0.6917 1.3777 38783TIP3 OH226411 10.941 7.723 0.910 0.6756 -0.2767 -0.8844 38783TIP3 H126412 10.937 7.791 0.843 2.5488 0.0200 -0.7480 38783TIP3 H226413 11.035 7.708 0.923 0.3321 -3.1491 -1.1750 38784TIP3 OH226414 9.820 0.224 2.461 -0.5937 0.0646 -0.4804 38784TIP3 H126415 9.871 0.304 2.476 -2.1649 1.5777 -2.5969 38784TIP3 H226416 9.769 0.242 2.382 0.1595 -3.6999 -2.0399 38785TIP3 OH226417 9.503 6.371 20.594 -0.2834 -0.1672 0.4232 38785TIP3 H126418 9.515 6.463 20.618 -1.2854 -0.4142 2.0280 38785TIP3 H226419 9.577 6.351 20.537 0.2357 1.4856 0.4772 38786TIP3 OH226420 9.204 5.585 18.362 0.4131 -0.1786 -0.1830 38786TIP3 H126421 9.278 5.537 18.399 -0.3228 -0.9687 0.3026 38786TIP3 H226422 9.177 5.646 18.431 0.4781 -0.0460 -0.2766 38787TIP3 OH226423 6.478 11.162 20.348 -0.1461 0.2050 0.1136 38787TIP3 H126424 6.529 11.217 20.288 0.3815 -0.4994 -0.0861 38787TIP3 H226425 6.432 11.100 20.292 1.2569 -1.2265 0.4673 38788TIP3 OH226426 7.270 11.192 19.300 -0.0017 -0.7615 0.4592 38788TIP3 H126427 7.248 11.248 19.375 -0.2523 -0.3866 0.1093 38788TIP3 H226428 7.227 11.234 19.226 1.0632 -0.5727 -0.0661 38789TIP3 OH226429 4.135 3.388 19.337 0.5590 -0.1604 -0.2366 38789TIP3 H126430 4.217 3.349 19.308 0.1737 -1.3484 0.2372 38789TIP3 H226431 4.067 3.341 19.289 0.0178 -0.9324 1.2298 38790TIP3 OH226432 1.874 8.877 2.560 0.3150 0.1657 -0.0806 38790TIP3 H126433 1.967 8.899 2.551 -0.0915 1.0172 -3.6845 38790TIP3 H226434 1.855 8.822 2.485 -2.0254 -0.4250 0.8556 38791TIP3 OH226435 3.259 8.279 20.526 0.6482 -0.1303 0.2176 38791TIP3 H126436 3.306 8.362 20.525 1.8064 -0.7710 -0.5875 38791TIP3 H226437 3.169 8.302 20.502 1.3949 0.6446 -2.0714 38792TIP3 OH226438 3.011 5.031 21.779 0.4014 0.6608 0.2691 38792TIP3 H126439 2.997 5.015 21.873 1.5931 -2.1081 0.0821 38792TIP3 H226440 2.957 4.964 21.736 0.4042 1.4641 -1.0057 38793TIP3 OH226441 5.915 9.569 0.892 -0.7046 -0.0571 -0.7124 38793TIP3 H126442 5.910 9.618 0.974 2.1861 -0.7788 0.0125 38793TIP3 H226443 5.850 9.500 0.902 -0.2183 -0.3021 1.1308 38794TIP3 OH226444 10.018 4.352 21.709 -1.1004 0.0435 0.3792 38794TIP3 H126445 9.954 4.293 21.749 -0.4638 -0.8841 0.0601 38794TIP3 H226446 10.088 4.295 21.680 -1.0453 0.8209 -1.0831 38795TIP3 OH226447 3.209 9.514 2.242 0.2392 0.0256 0.0136 38795TIP3 H126448 3.149 9.495 2.315 2.0293 0.3905 1.6493 38795TIP3 H226449 3.203 9.609 2.231 -0.7367 -0.1270 -1.0141 38796TIP3 OH226450 0.260 8.587 21.823 -0.0719 0.7474 0.2329 38796TIP3 H126451 0.332 8.525 21.840 1.1466 1.4926 -1.8627 38796TIP3 H226452 0.181 8.534 21.835 0.8073 -0.3412 1.6990 38797TIP3 OH226453 0.193 7.167 21.444 -0.3503 -0.0315 -0.2184 38797TIP3 H126454 0.126 7.158 21.511 0.5302 0.3924 0.7363 38797TIP3 H226455 0.198 7.080 21.403 -1.1012 -0.2057 0.0525 38798TIP3 OH226456 7.530 10.679 1.357 -0.9230 0.4946 0.4702 38798TIP3 H126457 7.518 10.597 1.405 0.7812 0.2126 0.4646 38798TIP3 H226458 7.609 10.717 1.394 0.3676 0.3525 -1.9604 38799TIP3 OH226459 11.393 10.108 3.252 0.1845 -0.1662 0.2911 38799TIP3 H126460 11.337 10.186 3.244 1.4334 0.9177 1.6023 38799TIP3 H226461 11.331 10.036 3.259 -1.0914 0.9687 1.4967 38800TIP3 OH226462 9.871 10.793 19.741 0.3494 0.4576 -0.2533 38800TIP3 H126463 9.847 10.823 19.828 -0.6777 0.7964 -0.6433 38800TIP3 H226464 9.855 10.699 19.743 1.3633 0.2863 0.2493 38801TIP3 OH226465 6.699 3.046 21.274 -0.3868 0.5902 -0.4191 38801TIP3 H126466 6.767 3.114 21.280 0.0599 0.0090 2.0976 38801TIP3 H226467 6.618 3.092 21.294 -0.3222 0.7179 -0.4470 38802TIP3 OH226468 6.721 4.565 0.136 0.4953 0.4880 0.5574 38802TIP3 H126469 6.742 4.480 0.177 -1.0925 0.9128 2.4188 38802TIP3 H226470 6.666 4.543 0.062 1.8964 -0.2042 -0.3218 38803TIP3 OH226471 9.726 9.158 2.370 -0.1705 0.2622 -0.0405 38803TIP3 H126472 9.708 9.225 2.435 -0.9606 0.4349 -0.4199 38803TIP3 H226473 9.639 9.132 2.337 0.0472 -1.5229 0.6675 38804TIP3 OH226474 10.283 4.864 19.164 0.4166 -0.0137 -0.1506 38804TIP3 H126475 10.357 4.886 19.220 0.1734 -0.7364 0.4621 38804TIP3 H226476 10.322 4.817 19.090 0.8482 1.7186 -1.0792 38805TIP3 OH226477 8.734 0.652 20.012 -0.5695 0.0533 -0.4314 38805TIP3 H126478 8.818 0.647 19.965 -0.4020 -1.5536 -0.0062 38805TIP3 H226479 8.708 0.744 20.004 0.2239 0.1658 -2.3215 38806TIP3 OH226480 5.817 1.199 22.040 -0.0195 0.4902 -0.0988 38806TIP3 H126481 5.874 1.197 22.117 -0.9152 -0.4296 0.5711 38806TIP3 H226482 5.737 1.242 22.070 -0.1973 0.5593 -0.6535 38807TIP3 OH226483 9.098 1.643 20.900 0.1947 0.0177 -0.2118 38807TIP3 H126484 9.146 1.720 20.929 0.2382 0.8924 -2.3917 38807TIP3 H226485 9.158 1.600 20.838 0.0105 -1.5771 0.6472 38808TIP3 OH226486 10.122 7.481 20.723 0.1713 0.3399 0.1125 38808TIP3 H126487 10.188 7.416 20.698 0.9793 1.4790 -0.8479 38808TIP3 H226488 10.172 7.559 20.747 -0.7239 2.2803 -3.5624 38809TIP3 OH226489 0.073 10.488 18.675 -0.5909 0.9057 0.0233 38809TIP3 H126490 0.033 10.574 18.690 0.7121 1.6323 -0.4378 38809TIP3 H226491 0.136 10.504 18.604 -1.5734 -0.8276 -1.3187 38810TIP3 OH226492 1.724 3.315 21.506 -0.2163 0.1176 0.1597 38810TIP3 H126493 1.776 3.234 21.511 1.7766 1.3343 0.3401 38810TIP3 H226494 1.741 3.360 21.589 -1.8456 0.4405 0.3459 38811TIP3 OH226495 1.579 8.253 22.534 -0.1463 0.2740 0.2889 38811TIP3 H126496 1.674 8.251 22.520 -0.0844 0.1064 0.7000 38811TIP3 H226497 1.545 8.181 22.481 -0.0078 0.1539 0.3618 38812TIP3 OH226498 1.694 6.535 2.601 0.4681 -0.1518 -0.4583 38812TIP3 H126499 1.625 6.469 2.608 -0.5218 0.8887 -0.2709 38812TIP3 H226500 1.774 6.488 2.624 -0.3715 -1.0229 0.7972 38813TIP3 OH226501 2.840 2.311 21.094 -0.2433 -0.2585 -0.2548 38813TIP3 H126502 2.862 2.376 21.027 0.5069 -1.0869 -0.8390 38813TIP3 H226503 2.750 2.284 21.073 0.3351 -1.2625 -1.5918 38814TIP3 OH226504 9.409 3.712 0.091 -0.0771 0.5247 0.4132 38814TIP3 H126505 9.401 3.791 0.039 -1.0815 0.2558 0.1375 38814TIP3 H226506 9.424 3.743 0.180 2.3287 0.9810 -0.0866 38815TIP3 OH226507 10.636 3.160 1.885 0.4953 -0.3202 -0.3761 38815TIP3 H126508 10.696 3.195 1.820 1.9637 -1.8679 0.0738 38815TIP3 H226509 10.643 3.220 1.960 4.3859 -2.2599 1.1278 38816TIP3 OH226510 2.789 5.235 21.809 0.1566 -0.3281 0.2176 38816TIP3 H126511 2.739 5.177 21.865 -0.4692 0.0414 0.0483 38816TIP3 H226512 2.776 5.322 21.847 -1.4022 0.1426 -1.2483 38817TIP3 OH226513 6.343 3.380 0.619 0.3483 0.2408 -0.0733 38817TIP3 H126514 6.340 3.447 0.687 3.1464 0.0073 0.4057 38817TIP3 H226515 6.343 3.297 0.666 -2.3636 -0.1910 -0.6400 38818TIP3 OH226516 0.883 4.182 18.806 -0.1490 0.3479 0.2767 38818TIP3 H126517 0.846 4.263 18.840 0.5727 0.7015 0.2326 38818TIP3 H226518 0.867 4.118 18.876 -0.6019 0.5514 0.3666 38819TIP3 OH226519 1.170 1.903 19.773 -0.0904 -0.2102 0.2883 38819TIP3 H126520 1.149 1.945 19.690 -0.0869 0.9701 0.8694 38819TIP3 H226521 1.093 1.916 19.827 0.7584 1.0827 1.2438 38820TIP3 OH226522 7.792 3.274 19.865 0.0012 0.5586 0.2176 38820TIP3 H126523 7.732 3.343 19.836 -0.7575 -0.3883 -0.5608 38820TIP3 H226524 7.740 3.194 19.861 0.8996 -0.0849 0.9748 38821TIP3 OH226525 5.658 1.980 1.510 0.2685 -0.1999 -0.5184 38821TIP3 H126526 5.583 1.927 1.484 0.4898 -0.4128 -0.7300 38821TIP3 H226527 5.660 2.052 1.448 -0.1525 0.1728 -0.1082 38822TIP3 OH226528 0.802 5.504 2.399 0.0689 0.5082 0.1049 38822TIP3 H126529 0.881 5.553 2.374 0.7987 0.0816 1.4713 38822TIP3 H226530 0.766 5.553 2.473 1.5151 -1.5864 2.3436 38823TIP3 OH226531 6.485 7.768 1.952 -0.5264 0.0645 -0.5236 38823TIP3 H126532 6.495 7.701 1.884 2.2702 -0.0213 -0.1502 38823TIP3 H226533 6.431 7.836 1.911 0.2923 -0.3991 -2.4976 38824TIP3 OH226534 0.054 7.125 22.225 -0.2399 -0.4263 -0.1754 38824TIP3 H126535 0.135 7.077 22.243 -0.8607 -1.3697 0.1716 38824TIP3 H226536 -0.013 7.079 22.275 -0.7242 1.3404 0.8772 38825TIP3 OH226537 4.270 0.620 0.669 -0.6756 0.3281 0.0286 38825TIP3 H126538 4.230 0.678 0.734 -3.1790 1.2926 -2.1776 38825TIP3 H226539 4.207 0.549 0.658 -0.5602 0.4321 -1.6307 38826TIP3 OH226540 1.307 10.290 18.988 -0.0387 -0.1138 -0.2702 38826TIP3 H126541 1.265 10.341 19.057 0.0255 -1.7576 1.0360 38826TIP3 H226542 1.327 10.206 19.029 -0.9937 -1.5640 -2.5819 38827TIP3 OH226543 0.787 2.641 21.684 0.4470 -0.2923 -0.3850 38827TIP3 H126544 0.751 2.641 21.773 0.2778 2.2802 -0.3629 38827TIP3 H226545 0.710 2.633 21.627 0.4915 -1.2436 -0.3260 38828TIP3 OH226546 9.753 6.211 20.050 -0.4429 0.5172 -0.0244 38828TIP3 H126547 9.701 6.143 20.093 -0.0858 0.5711 0.4983 38828TIP3 H226548 9.742 6.288 20.106 -2.0477 1.3498 -1.3780 38829TIP3 OH226549 7.947 7.933 3.456 0.7660 -0.2972 -0.1339 38829TIP3 H126550 7.912 7.844 3.454 -0.4790 0.1060 1.3661 38829TIP3 H226551 7.930 7.964 3.545 -0.4307 2.0508 -1.0669 38830TIP3 OH226552 11.369 5.998 22.128 0.0605 -0.7902 -0.0266 38830TIP3 H126553 11.437 5.965 22.186 1.0367 2.0422 0.6407 38830TIP3 H226554 11.342 6.081 22.168 -0.6938 0.2799 -2.5257 38831TIP3 OH226555 9.654 5.714 1.376 0.0953 0.4389 -0.0018 38831TIP3 H126556 9.732 5.663 1.354 1.0317 1.2134 1.3430 38831TIP3 H226557 9.597 5.652 1.421 -0.5317 -0.3790 -1.8243 38832TIP3 OH226558 4.390 7.788 2.315 0.3567 0.1156 0.3660 38832TIP3 H126559 4.429 7.715 2.267 0.6748 -0.0332 0.8516 38832TIP3 H226560 4.297 7.765 2.322 0.2755 0.2036 -0.2943 38833TIP3 OH226561 2.853 2.147 19.087 0.1360 -0.7112 -0.4874 38833TIP3 H126562 2.917 2.106 19.029 0.4245 -0.6180 -0.2363 38833TIP3 H226563 2.888 2.133 19.175 0.9437 1.2304 -0.4487 38834TIP3 OH226564 0.656 0.364 2.879 -0.0442 0.2000 0.2364 38834TIP3 H126565 0.645 0.359 2.784 0.2753 0.6872 0.1720 38834TIP3 H226566 0.646 0.457 2.900 -0.1362 0.0939 0.6852 38835TIP3 OH226567 2.691 3.418 22.413 -0.5181 0.4164 -0.1562 38835TIP3 H126568 2.641 3.348 22.369 -1.5658 0.0622 1.5241 38835TIP3 H226569 2.656 3.499 22.376 -0.2789 0.1080 -1.0984 38836TIP3 OH226570 6.495 4.739 20.294 0.4753 0.5585 0.3762 38836TIP3 H126571 6.569 4.679 20.300 1.7430 1.9503 -0.5365 38836TIP3 H226572 6.524 4.808 20.234 -1.1283 1.7718 0.8923 38837TIP3 OH226573 1.951 8.997 0.689 -0.1956 0.0941 -0.1092 38837TIP3 H126574 2.043 8.995 0.717 -0.2220 -0.0100 -0.0339 38837TIP3 H226575 1.932 8.908 0.659 0.1150 0.4199 -1.3580 38838TIP3 OH226576 3.558 10.484 2.509 -0.1654 0.0429 -0.7472 38838TIP3 H126577 3.589 10.506 2.597 -1.9940 0.3656 -0.1319 38838TIP3 H226578 3.632 10.501 2.452 0.5452 1.4881 0.5276 38839TIP3 OH226579 10.917 7.469 22.059 -0.5939 0.0041 -0.1934 38839TIP3 H126580 10.855 7.501 22.125 -0.5957 0.4584 -0.4126 38839TIP3 H226581 10.960 7.548 22.026 -2.5733 0.1052 -2.7566 38840TIP3 OH226582 3.121 4.592 19.723 -0.3778 -0.5873 0.5886 38840TIP3 H126583 3.075 4.672 19.696 1.0884 0.4403 0.9552 38840TIP3 H226584 3.144 4.608 19.814 -1.1750 -2.0081 1.0531 38841TIP3 OH226585 9.136 8.080 19.531 0.1263 0.1576 -0.1604 38841TIP3 H126586 9.181 8.002 19.563 -1.6588 -0.7804 0.2025 38841TIP3 H226587 9.061 8.091 19.590 0.2710 2.1101 -0.2656 38842TIP3 OH226588 8.547 2.072 22.040 -0.1769 -0.1234 -0.5352 38842TIP3 H126589 8.577 2.033 21.959 -0.5793 -0.2137 -0.6434 38842TIP3 H226590 8.623 2.070 22.098 0.1419 0.0513 -0.9488 38843TIP3 OH226591 7.091 9.344 1.985 0.2253 0.0510 0.1905 38843TIP3 H126592 7.168 9.301 2.023 -0.1196 -0.7548 -0.0230 38843TIP3 H226593 7.119 9.435 1.972 1.0550 -0.1720 0.3725 38844TIP3 OH226594 11.463 4.220 20.184 0.4125 0.2715 -0.8719 38844TIP3 H126595 11.478 4.133 20.148 0.2602 -0.1699 0.1062 38844TIP3 H226596 11.439 4.205 20.275 0.1395 1.3244 -0.7531 38845TIP3 OH226597 5.590 3.738 1.661 0.0971 0.5482 0.4374 38845TIP3 H126598 5.632 3.752 1.576 -0.9936 -2.1768 -0.6656 38845TIP3 H226599 5.652 3.684 1.710 -0.3412 -0.0034 0.3905 38846TIP3 OH226600 8.564 8.545 20.534 0.5890 -0.2835 0.4082 38846TIP3 H126601 8.655 8.514 20.535 0.8082 0.2108 -1.0398 38846TIP3 H226602 8.571 8.639 20.552 0.8126 0.5261 -3.0334 38847TIP3 OH226603 7.989 3.142 0.067 -0.2204 0.3826 -0.0635 38847TIP3 H126604 8.007 3.192 -0.013 1.6353 -1.5736 -0.9996 38847TIP3 H226605 8.075 3.119 0.101 -0.9710 -1.0315 1.0284 38848TIP3 OH226606 6.835 6.164 20.015 0.0593 -0.0675 -0.7038 38848TIP3 H126607 6.816 6.159 19.922 3.1641 -0.0029 -1.4803 38848TIP3 H226608 6.834 6.073 20.045 -0.5186 -0.1289 -0.9055 38849TIP3 OH226609 10.761 8.659 20.654 0.1028 -0.4343 -0.7347 38849TIP3 H126610 10.835 8.599 20.645 1.4557 1.1752 -0.8069 38849TIP3 H226611 10.757 8.706 20.570 -1.4201 -0.9103 -0.9719 38850TIP3 OH226612 3.242 2.945 20.681 0.4329 0.1187 -0.3205 38850TIP3 H126613 3.279 3.009 20.619 0.5965 0.3905 0.0546 38850TIP3 H226614 3.157 2.923 20.644 0.4768 0.3738 -0.5805 38851TIP3 OH226615 0.053 5.619 0.392 0.7454 0.6840 -0.0352 38851TIP3 H126616 0.004 5.687 0.438 1.2942 1.4625 -0.5948 38851TIP3 H226617 -0.014 5.556 0.365 0.1808 1.2371 0.0690 38852TIP3 OH226618 0.482 0.669 0.195 0.1061 -0.1784 0.2775 38852TIP3 H126619 0.434 0.672 0.113 0.6758 -0.0743 -0.0570 38852TIP3 H226620 0.455 0.587 0.236 -0.1941 -0.2199 -0.0038 38853TIP3 OH226621 4.325 0.194 0.521 -0.1112 0.6867 -0.0147 38853TIP3 H126622 4.264 0.179 0.449 -0.5214 -0.8262 0.6160 38853TIP3 H226623 4.322 0.289 0.536 -1.8401 0.7205 -0.4041 38854TIP3 OH226624 2.031 10.938 20.893 0.3407 0.2279 -0.5247 38854TIP3 H126625 2.088 11.010 20.919 -3.4168 2.8523 1.4257 38854TIP3 H226626 2.053 10.867 20.953 1.7276 1.0194 -0.0456 38855TIP3 OH226627 0.454 11.230 21.609 -0.2302 0.2385 -0.1386 38855TIP3 H126628 0.395 11.210 21.682 -1.1152 2.5390 -0.1682 38855TIP3 H226629 0.400 11.224 21.531 -0.4223 2.1019 -0.1880 38856TIP3 OH226630 6.393 5.987 19.951 -0.4653 -0.2291 0.1742 38856TIP3 H126631 6.427 6.033 19.874 1.5080 1.1488 1.7783 38856TIP3 H226632 6.322 6.042 19.983 -0.1913 0.0663 0.2766 38857TIP3 OH226633 10.978 8.324 1.630 0.2426 0.6806 -0.6609 38857TIP3 H126634 10.932 8.349 1.711 -0.0293 0.3075 -0.6967 38857TIP3 H226635 11.062 8.370 1.636 0.7237 -0.2819 0.4184 38858TIP3 OH226636 1.747 10.811 19.753 0.6404 -0.6385 -0.0986 38858TIP3 H126637 1.817 10.774 19.699 -1.0092 0.5358 -3.3005 38858TIP3 H226638 1.786 10.886 19.797 2.1498 -1.9043 0.8561 38859TIP3 OH226639 7.373 0.689 20.810 -1.0783 0.2417 0.0977 38859TIP3 H126640 7.372 0.601 20.774 0.8179 0.1913 0.0887 38859TIP3 H226641 7.462 0.701 20.842 -1.3447 2.1103 0.2409 38860TIP3 OH226642 9.283 9.095 20.216 0.0197 -0.1563 0.2660 38860TIP3 H126643 9.255 9.151 20.289 -0.2889 -2.1954 1.8010 38860TIP3 H226644 9.378 9.088 20.227 -0.2115 -1.8434 1.5935 38861TIP3 OH226645 7.910 6.336 1.230 -0.2595 0.0320 -0.2197 38861TIP3 H126646 7.856 6.415 1.227 -0.8649 -0.3850 -0.6528 38861TIP3 H226647 7.857 6.269 1.186 -0.4591 -1.0442 1.5407 38862TIP3 OH226648 8.283 3.338 0.220 0.5117 0.2775 0.4286 38862TIP3 H126649 8.355 3.314 0.278 0.2043 0.0348 0.7166 38862TIP3 H226650 8.283 3.270 0.153 -0.4931 -0.7067 1.3632 38863TIP3 OH226651 6.113 11.018 20.260 -0.1622 0.3765 0.5139 38863TIP3 H126652 6.188 11.046 20.208 -0.4797 -0.5166 -0.4416 38863TIP3 H226653 6.064 11.099 20.277 0.0294 0.7040 -0.4496 38864TIP3 OH226654 2.691 10.803 19.698 -0.3865 0.4923 0.3502 38864TIP3 H126655 2.611 10.848 19.671 -0.0955 -0.0998 -1.6804 38864TIP3 H226656 2.669 10.710 19.694 0.4667 0.3077 -0.5917 38865TIP3 OH226657 9.076 10.910 19.357 0.4113 -0.4522 0.4099 38865TIP3 H126658 9.109 10.998 19.375 -1.1357 0.0834 0.7790 38865TIP3 H226659 9.082 10.901 19.262 -0.5648 0.5484 0.2316 38866TIP3 OH226660 9.530 5.296 18.834 0.1734 -0.4580 -0.0116 38866TIP3 H126661 9.494 5.303 18.746 -0.8580 -1.3699 0.3192 38866TIP3 H226662 9.517 5.383 18.872 1.2939 0.1689 -0.9717 38867TIP3 OH226663 7.328 5.844 21.388 -0.1066 -0.4366 0.1599 38867TIP3 H126664 7.360 5.755 21.373 -0.5907 -0.6392 0.3217 38867TIP3 H226665 7.391 5.900 21.343 0.6497 -0.8165 0.7140 38868TIP3 OH226666 0.023 7.705 1.305 -0.0337 0.1158 -0.1661 38868TIP3 H126667 -0.023 7.773 1.257 0.5956 -0.3119 -1.4089 38868TIP3 H226668 0.032 7.633 1.243 2.4146 0.2376 -0.0480 38869TIP3 OH226669 1.510 3.356 0.702 0.0224 -0.0233 0.1018 38869TIP3 H126670 1.465 3.334 0.621 0.2953 -2.3097 0.5060 38869TIP3 H226671 1.603 3.353 0.680 0.0808 1.5226 0.0242 38870TIP3 OH226672 8.816 9.548 0.037 0.0682 0.2105 -0.4371 38870TIP3 H126673 8.756 9.623 0.041 0.0585 0.1644 0.9478 38870TIP3 H226674 8.900 9.583 0.068 0.6463 0.1474 -1.8532 38871TIP3 OH226675 5.664 1.858 1.894 -0.3338 0.0042 -0.7184 38871TIP3 H126676 5.586 1.912 1.879 -1.6701 -1.3027 1.0674 38871TIP3 H226677 5.736 1.909 1.855 -1.8226 2.0122 -1.0339 38872TIP3 OH226678 4.616 1.929 22.368 0.3598 -0.3798 -0.3926 38872TIP3 H126679 4.654 1.847 22.399 -0.5270 -0.6344 0.0535 38872TIP3 H226680 4.533 1.904 22.328 0.7043 0.1481 -1.4909 38873TIP3 OH226681 5.087 8.137 0.705 0.2368 -0.1386 0.1960 38873TIP3 H126682 5.012 8.080 0.690 -0.6631 0.6162 1.6137 38873TIP3 H226683 5.137 8.094 0.774 0.8716 -0.4086 -0.4241 38874TIP3 OH226684 5.275 4.103 21.219 0.0805 -0.1952 0.4018 38874TIP3 H126685 5.289 4.198 21.216 1.6659 -0.4143 0.0666 38874TIP3 H226686 5.206 4.091 21.285 -0.7094 1.2297 -0.1151 38875TIP3 OH226687 10.747 7.667 1.488 0.4002 0.9875 -0.1881 38875TIP3 H126688 10.706 7.586 1.458 0.9146 1.6345 -2.9220 38875TIP3 H226689 10.837 7.642 1.508 -0.1662 0.3770 1.7833 38876TIP3 OH226690 0.129 2.004 1.766 0.2188 -0.0425 -0.2831 38876TIP3 H126691 0.071 2.038 1.834 -0.2413 1.1228 -1.2141 38876TIP3 H226692 0.070 1.977 1.696 0.7617 0.3404 -0.8958 38877TIP3 OH226693 3.525 11.447 21.301 -0.0133 0.8386 0.2285 38877TIP3 H126694 3.610 11.482 21.275 0.6623 -1.4879 -0.9604 38877TIP3 H226695 3.545 11.367 21.350 -1.4784 -0.1039 -0.6137 38878TIP3 OH226696 5.473 8.285 20.114 -0.1441 0.1753 -0.6218 38878TIP3 H126697 5.545 8.330 20.158 -0.8408 1.0407 -0.3369 38878TIP3 H226698 5.394 8.324 20.151 -0.7615 -0.5105 -1.1866 38879TIP3 OH226699 10.234 11.152 21.362 -0.0719 -0.2276 -0.7107 38879TIP3 H126700 10.302 11.148 21.429 -0.0994 -0.5803 -0.7026 38879TIP3 H226701 10.268 11.098 21.290 -1.4760 -2.6732 0.3362 38880TIP3 OH226702 0.273 0.051 3.521 -0.4076 0.2394 0.2362 38880TIP3 H126703 0.219 -0.005 3.577 -1.5581 0.2879 -0.7709 38880TIP3 H226704 0.217 0.069 3.445 0.7918 0.8691 -0.5244 38881TIP3 OH226705 10.196 2.587 2.079 -0.4905 -0.2174 0.0854 38881TIP3 H126706 10.274 2.616 2.032 -1.0385 -1.8298 -1.9743 38881TIP3 H226707 10.129 2.652 2.057 -0.3854 -0.2180 -0.2338 38882TIP3 OH226708 10.234 3.005 22.228 -0.5311 -0.0601 -0.5300 38882TIP3 H126709 10.211 2.914 22.249 1.4604 -0.3594 0.6133 38882TIP3 H226710 10.323 3.015 22.260 -1.1737 2.7407 0.6471 38883TIP3 OH226711 9.094 2.665 18.698 0.0312 0.1621 0.0911 38883TIP3 H126712 9.183 2.687 18.727 0.5887 -0.7629 -0.8368 38883TIP3 H226713 9.084 2.572 18.719 -0.3037 -0.0137 -0.7713 38884TIP3 OH226714 5.690 0.640 22.172 -0.0076 0.0933 -0.2620 38884TIP3 H126715 5.733 0.634 22.257 0.7155 -1.0583 -0.6826 38884TIP3 H226716 5.666 0.550 22.150 -1.7066 0.5697 -0.5354 38885TIP3 OH226717 8.398 9.470 21.996 0.6797 0.0676 0.1193 38885TIP3 H126718 8.305 9.488 22.006 0.5262 -0.3219 -0.5214 38885TIP3 H226719 8.401 9.393 21.938 1.3874 -0.0900 0.3606 38886TIP3 OH226720 0.720 5.619 0.553 0.4138 -0.5116 0.6776 38886TIP3 H126721 0.759 5.646 0.636 1.5033 -2.0046 0.6729 38886TIP3 H226722 0.785 5.642 0.487 -0.3726 0.5038 0.2365 38887TIP3 OH226723 3.264 11.021 22.215 0.1081 -0.0399 -0.2742 38887TIP3 H126724 3.207 11.075 22.270 -0.0681 -1.3330 0.8496 38887TIP3 H226725 3.353 11.047 22.241 0.0476 -1.5650 1.6393 38888TIP3 OH226726 9.519 0.368 21.613 0.3429 -0.2817 0.5186 38888TIP3 H126727 9.491 0.410 21.531 -0.8801 -1.2983 0.3733 38888TIP3 H226728 9.612 0.350 21.600 0.1618 -0.4711 -0.6759 38889TIP3 OH226729 2.991 5.609 1.615 0.1196 -0.1422 0.4597 38889TIP3 H126730 2.907 5.655 1.607 0.7471 1.1890 1.3040 38889TIP3 H226731 3.057 5.673 1.589 0.8555 -1.5902 -1.5696 38890TIP3 OH226732 3.038 4.679 0.171 0.2213 -0.3584 0.6409 38890TIP3 H126733 3.074 4.745 0.230 -0.5254 -1.9561 3.0373 38890TIP3 H226734 2.957 4.718 0.138 0.0951 0.1723 1.5426 38891TIP3 OH226735 7.187 6.517 19.946 0.2217 -0.0526 -0.1125 38891TIP3 H126736 7.186 6.423 19.928 0.4592 -0.1811 0.5055 38891TIP3 H226737 7.111 6.531 20.003 1.9548 -0.4467 2.4350 38892TIP3 OH226738 2.599 3.395 21.136 0.0867 -0.1155 -0.1865 38892TIP3 H126739 2.665 3.463 21.145 -0.7713 0.6141 0.7643 38892TIP3 H226740 2.589 3.359 21.225 -1.0824 0.0752 -0.2295 38893TIP3 OH226741 2.157 1.111 19.650 0.1728 0.2156 -0.1717 38893TIP3 H126742 2.068 1.143 19.665 0.8656 1.7076 0.9993 38893TIP3 H226743 2.199 1.114 19.736 1.8890 1.2266 -0.9896 38894TIP3 OH226744 1.519 9.383 21.748 0.2476 0.2264 0.3504 38894TIP3 H126745 1.609 9.376 21.718 0.5224 1.6278 0.7753 38894TIP3 H226746 1.466 9.354 21.674 0.9372 2.9688 -1.3430 38895TIP3 OH226747 3.814 3.330 20.210 -0.2851 -1.1025 -0.7623 38895TIP3 H126748 3.828 3.385 20.133 -0.0520 -1.2945 -0.8574 38895TIP3 H226749 3.762 3.256 20.178 1.8237 -2.4286 -1.2635 38896TIP3 OH226750 6.461 9.352 2.756 0.8161 0.4828 -0.1690 38896TIP3 H126751 6.470 9.419 2.688 -2.7247 -0.2220 -1.5470 38896TIP3 H226752 6.457 9.401 2.837 -3.1725 2.3512 -1.2416 38897TIP3 OH226753 3.488 0.049 19.429 -0.1512 -0.0958 -0.6169 38897TIP3 H126754 3.393 0.052 19.425 -0.1699 0.0193 -0.1827 38897TIP3 H226755 3.517 0.075 19.342 -0.5261 -1.2345 -1.1046 38898TIP3 OH226756 3.783 4.262 19.982 -0.4757 -0.3190 -0.6263 38898TIP3 H126757 3.777 4.318 19.905 -2.0681 1.9057 0.9715 38898TIP3 H226758 3.866 4.286 20.023 0.5484 -1.7610 -1.7323 38899TIP3 OH226759 7.442 0.297 22.135 0.1072 0.5006 -0.2085 38899TIP3 H126760 7.478 0.267 22.051 -0.0675 -0.3084 0.0027 38899TIP3 H226761 7.350 0.272 22.132 -0.5502 2.7843 -0.8485 38900TIP3 OH226762 8.874 2.779 20.084 0.2688 -0.2604 -0.0183 38900TIP3 H126763 8.946 2.718 20.070 0.9441 0.6092 -0.3689 38900TIP3 H226764 8.906 2.839 20.152 -0.6549 -0.7097 0.8363 38901TIP3 OH226765 6.003 10.469 1.366 0.5188 0.2746 -0.1327 38901TIP3 H126766 6.001 10.421 1.449 -0.2282 -3.1974 -1.9500 38901TIP3 H226767 5.935 10.536 1.375 -0.3163 -0.7541 1.6678 38902TIP3 OH226768 6.063 11.075 19.175 0.2017 0.1723 0.0725 38902TIP3 H126769 6.017 11.101 19.255 0.4314 1.4098 -0.1640 38902TIP3 H226770 6.154 11.100 19.191 0.0582 1.5223 -0.9780 38903TIP3 OH226771 7.496 3.456 3.575 0.1974 -0.1046 -0.5091 38903TIP3 H126772 7.591 3.458 3.564 0.3542 0.5898 0.7670 38903TIP3 H226773 7.481 3.383 3.635 -0.1398 -0.5803 -1.1616 38904TIP3 OH226774 10.976 4.642 21.356 -0.9080 0.2000 0.4018 38904TIP3 H126775 10.924 4.708 21.403 -0.4720 -0.4122 1.8021 38904TIP3 H226776 11.016 4.690 21.284 1.5590 2.1843 2.8641 38905TIP3 OH226777 1.016 7.689 22.487 0.1559 -0.2987 -0.1309 38905TIP3 H126778 0.951 7.751 22.521 -0.1226 -0.7012 0.0740 38905TIP3 H226779 1.090 7.697 22.547 -0.2362 -0.8225 0.4371 38906TIP3 OH226780 1.443 10.319 19.453 0.1336 -0.2451 0.3247 38906TIP3 H126781 1.363 10.266 19.454 -0.1264 0.1339 1.6582 38906TIP3 H226782 1.485 10.299 19.537 1.3179 -0.2519 -0.2606 38907TIP3 OH226783 7.335 9.509 22.235 0.1324 0.1375 -0.1301 38907TIP3 H126784 7.263 9.484 22.177 -0.2156 1.6517 -0.3928 38907TIP3 H226785 7.292 9.549 22.311 0.5595 -2.1141 1.4139 38908TIP3 OH226786 3.437 8.249 0.370 0.2133 -1.1205 -0.0506 38908TIP3 H126787 3.429 8.172 0.314 1.9041 -1.4819 0.1584 38908TIP3 H226788 3.527 8.248 0.401 -0.1530 0.0978 1.2114 38909TIP3 OH226789 4.654 0.932 20.901 0.0969 0.1497 -0.0320 38909TIP3 H126790 4.658 0.898 20.812 -0.8590 -0.7340 0.2474 38909TIP3 H226791 4.663 0.855 20.957 0.0034 0.6113 0.6320 38910TIP3 OH226792 0.996 6.131 1.244 -0.1279 0.0008 -0.5670 38910TIP3 H126793 1.012 6.116 1.151 0.0829 1.5012 -0.8040 38910TIP3 H226794 1.047 6.064 1.289 1.3863 0.4852 -1.4924 38911TIP3 OH226795 7.640 2.057 1.266 -0.0083 0.8002 0.5661 38911TIP3 H126796 7.647 2.116 1.341 -1.2913 0.4555 0.9858 38911TIP3 H226797 7.649 1.969 1.304 0.3559 0.6626 0.1696 38912TIP3 OH226798 9.048 10.788 20.311 -0.0012 -0.0843 -0.3978 38912TIP3 H126799 9.012 10.867 20.351 0.7786 0.8638 -1.4893 38912TIP3 H226800 8.971 10.737 20.285 -0.5125 0.1209 0.6639 38913TIP3 OH226801 5.199 10.800 0.110 0.0485 -0.5931 0.2435 38913TIP3 H126802 5.207 10.789 0.015 -0.0480 2.1162 -0.1440 38913TIP3 H226803 5.109 10.772 0.129 -0.0225 -0.9054 -0.4844 38914TIP3 OH226804 11.193 3.088 0.086 0.0123 0.1085 -0.0796 38914TIP3 H126805 11.287 3.068 0.083 -0.1960 -0.9293 -0.3087 38914TIP3 H226806 11.158 3.029 0.152 -0.2407 1.6538 1.2130 38915TIP3 OH226807 7.574 2.327 20.224 0.7596 -0.1660 0.3378 38915TIP3 H126808 7.498 2.287 20.266 -1.4382 1.4696 -1.8493 38915TIP3 H226809 7.612 2.383 20.293 -1.2068 0.5080 0.9233 38916TIP3 OH226810 0.255 3.423 21.593 0.0221 0.1229 -0.2791 38916TIP3 H126811 0.299 3.399 21.675 1.0825 1.3128 -0.4761 38916TIP3 H226812 0.246 3.518 21.598 -0.5814 0.1273 -1.2252 38917TIP3 OH226813 2.569 0.694 3.624 0.3758 -0.2830 -0.1810 38917TIP3 H126814 2.576 0.734 3.710 -1.0120 -2.1083 0.8402 38917TIP3 H226815 2.659 0.666 3.603 0.9014 1.0634 0.1893 38918TIP3 OH226816 2.945 11.523 19.320 0.4753 0.1785 -0.1015 38918TIP3 H126817 2.872 11.463 19.332 -0.5616 1.7588 2.0362 38918TIP3 H226818 3.020 11.466 19.303 -1.1571 -1.5022 -2.3436 38919TIP3 OH226819 2.175 10.197 18.418 0.1320 0.0485 0.0588 38919TIP3 H126820 2.223 10.158 18.491 -0.5843 0.0857 0.5465 38919TIP3 H226821 2.114 10.129 18.390 1.9103 -0.8545 -2.0055 38920TIP3 OH226822 4.568 6.693 3.114 0.0428 -0.3996 -0.1540 38920TIP3 H126823 4.473 6.682 3.114 -0.2527 1.8228 -0.5208 38920TIP3 H226824 4.598 6.646 3.036 -0.8087 -0.6288 -0.3484 38921TIP3 OH226825 7.606 4.353 20.648 0.2713 -0.0807 0.3509 38921TIP3 H126826 7.638 4.366 20.559 -0.9568 1.3795 0.0717 38921TIP3 H226827 7.682 4.367 20.703 0.9744 -0.6652 -0.4432 38922TIP3 OH226828 2.152 11.134 0.451 -0.5177 -0.0077 -0.2274 38922TIP3 H126829 2.085 11.192 0.487 -0.4618 -0.1497 0.1117 38922TIP3 H226830 2.223 11.193 0.425 0.0325 -0.0036 1.1984 38923TIP3 OH226831 10.969 10.858 19.045 -0.2039 0.5699 -0.4224 38923TIP3 H126832 11.019 10.783 19.011 0.1811 1.5490 -2.1787 38923TIP3 H226833 10.949 10.909 18.967 0.7359 3.0049 0.8355 38924TIP3 OH226834 7.558 1.474 0.897 -0.0180 0.9910 0.1295 38924TIP3 H126835 7.523 1.537 0.960 -2.4347 -0.1215 0.0045 38924TIP3 H226836 7.534 1.389 0.933 2.2828 0.1246 -0.2243 38925TIP3 OH226837 2.150 11.527 1.098 0.0727 0.3005 0.1837 38925TIP3 H126838 2.242 11.500 1.102 0.7778 2.4495 -0.1067 38925TIP3 H226839 2.146 11.585 1.022 -1.4990 0.3504 0.2794 38926TIP3 OH226840 5.796 1.004 1.416 -0.1923 -0.0276 -0.4442 38926TIP3 H126841 5.778 1.088 1.375 0.8865 0.1681 -0.5364 38926TIP3 H226842 5.716 0.952 1.401 -0.6621 0.7962 -0.8233 38927TIP3 OH226843 5.990 0.678 2.448 -0.5751 0.6151 -0.3710 38927TIP3 H126844 5.922 0.666 2.515 -2.1476 0.5246 -1.9265 38927TIP3 H226845 5.942 0.683 2.366 1.4267 -1.1841 -1.7458 38928TIP3 OH226846 0.551 10.840 22.007 0.1295 -0.1985 0.0872 38928TIP3 H126847 0.508 10.881 21.932 1.1632 -0.1766 -0.5153 38928TIP3 H226848 0.643 10.866 21.999 0.5595 -1.5109 0.4590 38929TIP3 OH226849 1.329 2.927 0.654 -0.4710 -0.2142 0.8975 38929TIP3 H126850 1.402 2.866 0.667 0.7185 0.9499 0.0014 38929TIP3 H226851 1.255 2.872 0.632 0.8367 -1.3242 -1.0355 38930TIP3 OH226852 10.487 10.073 20.336 -0.2869 -0.5492 0.2823 38930TIP3 H126853 10.431 10.093 20.411 -0.8483 -0.4484 -0.1582 38930TIP3 H226854 10.512 10.158 20.302 0.2726 -0.5932 0.5734 38931TIP3 OH226855 1.677 1.560 18.254 0.6101 0.5855 0.4895 38931TIP3 H126856 1.636 1.474 18.260 0.0721 0.5917 -1.9502 38931TIP3 H226857 1.621 1.617 18.306 -0.3201 -0.1279 0.2976 38932TIP3 OH226858 2.152 9.732 19.583 0.0530 0.5109 0.3208 38932TIP3 H126859 2.094 9.806 19.563 -1.4450 -0.9946 -1.3917 38932TIP3 H226860 2.224 9.741 19.520 -0.2505 0.3922 -0.0471 38933TIP3 OH226861 11.057 5.647 20.903 -0.2688 0.0463 0.8918 38933TIP3 H126862 11.088 5.616 20.989 -1.5267 -0.8733 1.0391 38933TIP3 H226863 11.042 5.567 20.853 -1.2568 0.5063 0.4301 38934TIP3 OH226864 5.058 6.844 21.922 0.0000 -0.6112 -0.6352 38934TIP3 H126865 5.135 6.885 21.884 1.7788 -3.9886 -1.1136 38934TIP3 H226866 5.024 6.788 21.852 -1.6470 -0.7718 0.2435 38935TIP3 OH226867 10.307 7.442 18.774 -0.2082 -0.1009 -0.5485 38935TIP3 H126868 10.301 7.526 18.727 0.9829 0.7007 0.6568 38935TIP3 H226869 10.260 7.380 18.718 -0.4147 1.1897 -1.8783 38936TIP3 OH226870 11.415 9.879 22.174 0.2122 -0.7860 0.1697 38936TIP3 H126871 11.363 9.799 22.185 0.7144 -1.1190 0.1446 38936TIP3 H226872 11.362 9.947 22.216 -1.7145 -0.4944 -2.4880 38937TIP3 OH226873 6.876 0.282 21.144 -0.3102 0.4327 0.3333 38937TIP3 H126874 6.892 0.188 21.151 0.9798 0.5555 -0.6739 38937TIP3 H226875 6.827 0.292 21.062 -1.1019 0.5760 0.8159 38938TIP3 OH226876 3.296 0.800 0.961 0.3009 0.6224 0.2662 38938TIP3 H126877 3.322 0.842 1.043 -1.4315 1.6409 0.3395 38938TIP3 H226878 3.276 0.710 0.986 -0.0123 0.8703 0.9148 38939TIP3 OH226879 0.598 4.316 1.514 0.2577 -0.3297 -0.0320 38939TIP3 H126880 0.523 4.350 1.561 0.5342 1.2837 -0.6955 38939TIP3 H226881 0.649 4.269 1.580 -1.2370 -1.3659 0.4493 38940TIP3 OH226882 9.934 5.395 19.124 0.2472 -0.0070 0.0696 38940TIP3 H126883 9.913 5.367 19.035 -0.6087 -1.1551 0.6006 38940TIP3 H226884 9.940 5.490 19.119 -0.9298 0.0286 -0.9939 38941TIP3 OH226885 1.192 6.180 21.060 -0.0260 0.3200 -0.2616 38941TIP3 H126886 1.127 6.116 21.089 -0.5489 1.1755 0.4921 38941TIP3 H226887 1.174 6.191 20.966 0.4919 -1.0925 -0.5619 38942TIP3 OH226888 9.911 1.587 19.692 -0.2131 -0.1794 -0.0714 38942TIP3 H126889 9.915 1.622 19.603 3.0517 1.9885 0.7573 38942TIP3 H226890 9.939 1.496 19.684 1.0334 0.2860 -1.1558 38943TIP3 OH226891 2.293 4.404 0.793 0.0866 -0.7551 0.3451 38943TIP3 H126892 2.227 4.365 0.850 -0.4979 -0.7957 -0.3424 38943TIP3 H226893 2.376 4.376 0.830 -0.2795 -0.7703 1.1798 38944TIP3 OH226894 8.524 7.653 22.463 0.2432 -0.2290 -0.0261 38944TIP3 H126895 8.527 7.560 22.438 0.2174 -0.2304 -0.0253 38944TIP3 H226896 8.568 7.656 22.547 0.3069 -0.2287 -0.0597 38945TIP3 OH226897 10.871 8.963 19.871 -0.4462 -0.1788 -0.6790 38945TIP3 H126898 10.805 9.027 19.897 0.0321 0.7101 -1.5772 38945TIP3 H226899 10.832 8.918 19.797 -0.4409 -0.3397 -0.5829 38946TIP3 OH226900 10.880 9.051 22.069 -0.0039 -0.0277 0.4661 38946TIP3 H126901 10.952 9.092 22.118 -0.2828 0.7068 0.2755 38946TIP3 H226902 10.858 9.116 22.002 0.1014 -0.8461 -0.3748 38947TIP3 OH226903 1.906 9.325 1.777 -0.7375 -0.2893 -0.3361 38947TIP3 H126904 1.818 9.321 1.740 -0.6059 1.7256 -1.0155 38947TIP3 H226905 1.896 9.379 1.855 0.0838 1.1178 -1.1654 38948TIP3 OH226906 1.275 7.843 19.437 -0.1220 -0.3051 0.6242 38948TIP3 H126907 1.285 7.754 19.404 0.9952 0.2284 -0.5939 38948TIP3 H226908 1.347 7.892 19.397 -1.1805 1.3249 0.5869 38949TIP3 OH226909 4.309 6.406 22.260 0.4426 -0.1547 -0.3106 38949TIP3 H126910 4.221 6.404 22.224 -0.2060 0.8778 1.1236 38949TIP3 H226911 4.329 6.315 22.281 -0.4347 -0.3520 -0.3136 38950TIP3 OH226912 10.688 3.548 20.092 -0.1370 -0.1673 0.1216 38950TIP3 H126913 10.616 3.548 20.155 -3.0896 -2.2485 -2.9100 38950TIP3 H226914 10.743 3.474 20.118 0.2752 0.6618 1.7347 38951TIP3 OH226915 4.981 8.834 19.564 -0.3392 0.0174 -0.2191 38951TIP3 H126916 4.932 8.877 19.493 -1.5439 -1.9061 -0.6567 38951TIP3 H226917 5.066 8.813 19.525 0.1224 1.5786 -0.1128 38952TIP3 OH226918 4.269 8.281 2.360 -0.1778 0.9023 0.8217 38952TIP3 H126919 4.241 8.234 2.438 0.0009 1.3383 1.1564 38952TIP3 H226920 4.341 8.228 2.324 -0.9433 0.1577 0.3623 38953TIP3 OH226921 7.190 1.478 22.244 -0.1433 0.1295 0.3796 38953TIP3 H126922 7.248 1.461 22.318 0.4538 -0.2266 -0.1612 38953TIP3 H226923 7.106 1.439 22.270 -0.0856 0.4725 1.0843 38954TIP3 OH226924 7.501 9.666 20.569 0.1795 0.2534 0.0710 38954TIP3 H126925 7.466 9.578 20.587 0.0347 0.2674 -0.1394 38954TIP3 H226926 7.596 9.654 20.570 0.1915 -0.4426 -2.4552 38955TIP3 OH226927 6.742 10.181 21.086 -0.2333 -0.5380 -0.4134 38955TIP3 H126928 6.675 10.247 21.101 -0.1520 -0.5194 -0.1196 38955TIP3 H226929 6.696 10.108 21.046 -0.0071 0.3940 -2.4714 38956TIP3 OH226930 0.735 9.472 2.754 0.5027 -0.5416 -0.0182 38956TIP3 H126931 0.777 9.526 2.820 -0.9020 0.0700 0.4090 38956TIP3 H226932 0.691 9.403 2.803 1.0565 -1.2315 -0.4628 38957TIP3 OH226933 11.610 6.860 18.851 0.3291 -0.1557 -0.3249 38957TIP3 H126934 11.549 6.867 18.925 0.0607 0.3260 -0.5852 38957TIP3 H226935 11.577 6.785 18.800 1.2587 -1.3104 0.7033 38958TIP3 OH226936 8.395 8.158 20.030 -0.5433 -0.0812 -0.0901 38958TIP3 H126937 8.312 8.159 20.077 -0.5497 0.8101 -0.0852 38958TIP3 H226938 8.405 8.248 19.999 0.1397 -0.3210 -0.5892 38959TIP3 OH226939 1.473 3.878 21.958 0.3589 0.7046 -0.0429 38959TIP3 H126940 1.462 3.805 22.019 -0.8528 0.2257 -0.7776 38959TIP3 H226941 1.514 3.947 22.009 0.4211 -0.0769 1.0012 38960TIP3 OH226942 4.929 4.388 18.974 -0.2441 -0.0670 0.4636 38960TIP3 H126943 5.006 4.440 18.951 -1.5756 1.2362 -1.3199 38960TIP3 H226944 4.955 4.297 18.956 0.7577 0.3902 -0.5265 38961TIP3 OH226945 4.618 10.416 21.273 0.0004 -0.1473 0.2952 38961TIP3 H126946 4.689 10.356 21.298 2.1789 2.2178 0.1191 38961TIP3 H226947 4.637 10.497 21.320 0.5966 2.3658 -3.7512 38962TIP3 OH226948 3.072 6.363 22.273 -0.2167 -0.1462 -0.3144 38962TIP3 H126949 3.165 6.337 22.278 -0.4276 -0.6695 2.8368 38962TIP3 H226950 3.061 6.393 22.183 3.0846 0.2135 -0.7411 38963TIP3 OH226951 0.901 1.332 1.216 0.0878 -0.0441 -0.1602 38963TIP3 H126952 0.932 1.414 1.255 0.7094 -0.7002 0.7488 38963TIP3 H226953 0.878 1.277 1.291 -1.1616 -0.4066 -0.7734 38964TIP3 OH226954 4.312 1.823 22.494 -0.6188 -0.3230 0.4858 38964TIP3 H126955 4.315 1.730 22.517 0.8086 -0.4513 -0.1400 38964TIP3 H226956 4.377 1.864 22.551 -0.2262 0.0591 -0.2245 38965TIP3 OH226957 7.753 8.031 3.251 -0.1809 -0.3486 -0.0488 38965TIP3 H126958 7.819 8.024 3.320 -0.2177 1.6070 0.2493 38965TIP3 H226959 7.692 7.960 3.269 -0.4352 0.3427 2.2496 38966TIP3 OH226960 10.270 6.603 19.033 0.0116 -0.1371 0.2681 38966TIP3 H126961 10.304 6.515 19.046 2.2692 0.2579 -2.1759 38966TIP3 H226962 10.345 6.654 19.004 -1.9782 1.6779 -2.1233 38967TIP3 OH226963 10.131 1.430 19.382 0.2854 0.4774 -0.5640 38967TIP3 H126964 10.045 1.390 19.373 0.4301 -0.6403 2.1572 38967TIP3 H226965 10.136 1.493 19.310 -2.6840 0.3989 -0.9389 38968TIP3 OH226966 3.712 4.257 22.388 0.5954 -0.5687 0.2519 38968TIP3 H126967 3.623 4.291 22.392 0.2166 -1.6485 2.1639 38968TIP3 H226968 3.724 4.231 22.297 -0.5907 0.6961 -0.3097 38969TIP3 OH226969 10.470 7.994 22.157 -0.3497 0.1920 0.0077 38969TIP3 H126970 10.560 7.962 22.167 -0.6680 -0.7228 0.0218 38969TIP3 H226971 10.440 8.010 22.247 0.9306 3.8804 -0.0502 38970TIP3 OH226972 11.446 7.233 3.769 0.8128 -0.1256 0.1235 38970TIP3 H126973 11.351 7.222 3.763 0.8640 0.2113 -2.2278 38970TIP3 H226974 11.458 7.325 3.793 0.5170 0.4190 -1.6884 38971TIP3 OH226975 9.662 8.534 22.084 0.4021 0.5554 -0.4399 38971TIP3 H126976 9.586 8.586 22.111 -0.1767 -0.3714 -0.2142 38971TIP3 H226977 9.721 8.597 22.042 -0.6832 1.2167 -1.0222 38972TIP3 OH226978 5.442 1.104 19.967 -0.0635 -0.0615 0.0613 38972TIP3 H126979 5.430 1.081 19.874 0.8819 1.3157 -0.4246 38972TIP3 H226980 5.535 1.091 19.983 -0.0090 0.8213 0.5012 38973TIP3 OH226981 8.026 8.571 0.002 -0.1614 -0.3126 -0.1912 38973TIP3 H126982 8.079 8.492 -0.012 -1.7183 -1.6627 1.2394 38973TIP3 H226983 8.043 8.596 0.093 -1.1446 -0.1433 -0.0438 38974TIP3 OH226984 5.846 9.488 19.652 0.5378 0.4712 -0.1884 38974TIP3 H126985 5.835 9.530 19.567 -0.1662 1.2781 0.2860 38974TIP3 H226986 5.924 9.529 19.689 0.1054 1.0766 0.0848 38975TIP3 OH226987 4.525 10.285 3.081 -0.2922 -0.0668 -0.2546 38975TIP3 H126988 4.546 10.204 3.127 -0.1580 -0.1052 -0.3812 38975TIP3 H226989 4.442 10.314 3.120 -1.0215 -0.9379 -1.0682 38976TIP3 OH226990 0.251 0.305 22.393 -0.0008 -0.0804 0.4713 38976TIP3 H126991 0.230 0.310 22.300 -1.9809 -1.1282 0.8226 38976TIP3 H226992 0.347 0.307 22.396 0.1536 -1.3466 -1.6777 38977TIP3 OH226993 0.833 8.421 21.978 -0.4206 -0.1686 -0.1121 38977TIP3 H126994 0.842 8.349 21.915 1.1433 -0.1838 0.0835 38977TIP3 H226995 0.857 8.382 22.062 -0.8663 0.2703 0.2201 38978TIP3 OH226996 10.086 4.758 2.476 -0.7943 -0.7546 0.0256 38978TIP3 H126997 10.156 4.819 2.502 -0.6556 -0.5037 -0.8901 38978TIP3 H226998 10.005 4.808 2.490 -0.6499 -0.0574 -1.4060 38979TIP3 OH226999 6.006 7.470 -0.000 -0.2618 0.1376 -0.0381 38979TIP3 H127000 5.980 7.529 0.070 -0.7901 0.8100 -0.7774 38979TIP3 H227001 6.099 7.453 0.016 0.1215 1.8173 -0.2348 38980TIP3 OH227002 1.914 9.756 20.401 -0.1637 -0.4144 0.8566 38980TIP3 H127003 1.992 9.803 20.373 -0.5909 0.3635 0.9550 38980TIP3 H227004 1.913 9.766 20.496 -1.2970 1.0521 0.7156 38981TIP3 OH227005 7.026 0.615 22.408 -0.3642 -0.4841 -0.1722 38981TIP3 H127006 6.998 0.524 22.409 0.2373 -0.6691 -0.1415 38981TIP3 H227007 7.121 0.612 22.397 -0.5391 0.1870 -2.1685 38982TIP3 OH227008 1.463 10.209 18.508 0.3153 -0.3237 -0.3885 38982TIP3 H127009 1.444 10.125 18.467 4.1100 -1.1974 -0.7693 38982TIP3 H227010 1.485 10.267 18.435 -0.4878 0.4651 -0.0166 38983TIP3 OH227011 4.584 7.943 22.365 -0.0572 0.2017 -0.1075 38983TIP3 H127012 4.647 8.006 22.331 -0.4454 1.9756 2.1760 38983TIP3 H227013 4.526 7.995 22.421 0.2731 -2.3311 2.8297 38984TIP3 OH227014 6.977 7.001 2.187 -0.0495 0.4016 0.3237 38984TIP3 H127015 7.038 7.075 2.185 1.4678 -0.7863 -0.2186 38984TIP3 H227016 7.016 6.940 2.250 0.3861 -1.1772 -1.3709 38985TIP3 OH227017 2.461 8.317 2.482 0.0682 0.9277 -0.1693 38985TIP3 H127018 2.541 8.351 2.442 0.2094 -0.2832 -0.9782 38985TIP3 H227019 2.426 8.256 2.417 0.9422 -2.0663 1.9552 38986TIP3 OH227020 8.927 9.399 20.456 -0.2003 0.0880 -0.2362 38986TIP3 H127021 8.998 9.462 20.457 -0.4881 0.4679 -1.4187 38986TIP3 H227022 8.961 9.323 20.503 1.3290 -0.0910 -1.5451 38987TIP3 OH227023 8.721 3.862 0.528 -0.1150 0.3802 0.3854 38987TIP3 H127024 8.681 3.782 0.561 -0.7093 0.0136 -1.1509 38987TIP3 H227025 8.654 3.902 0.473 1.4943 -0.1585 -2.1414 38988TIP3 OH227026 9.222 3.885 19.540 0.3248 0.1727 0.1513 38988TIP3 H127027 9.308 3.864 19.504 -0.2285 -0.6105 -0.7743 38988TIP3 H227028 9.183 3.945 19.476 -0.0346 0.0610 0.2622 38989TIP3 OH227029 4.525 5.908 19.398 -0.2124 0.0718 0.5716 38989TIP3 H127030 4.509 5.842 19.466 -0.5924 -3.0677 -2.2700 38989TIP3 H227031 4.620 5.910 19.389 -0.0332 1.8471 2.2839 38990TIP3 OH227032 10.853 7.527 21.238 -0.2904 0.4461 0.0391 38990TIP3 H127033 10.884 7.472 21.167 -0.1362 0.2973 0.2211 38990TIP3 H227034 10.760 7.504 21.248 -0.3373 0.5391 -0.1786 38991TIP3 OH227035 9.918 2.734 3.188 -0.3489 0.1845 0.2029 38991TIP3 H127036 9.980 2.778 3.131 -1.0864 0.9337 -0.0477 38991TIP3 H227037 9.942 2.641 3.184 -0.7746 0.1131 -1.8397 38992TIP3 OH227038 11.111 10.421 2.916 1.1084 0.2033 0.1544 38992TIP3 H127039 11.162 10.341 2.913 0.9019 0.0973 -1.6291 38992TIP3 H227040 11.135 10.468 2.836 -0.8733 0.5767 -0.2837 38993TIP3 OH227041 10.703 1.311 22.110 0.0715 -0.1478 0.1553 38993TIP3 H127042 10.756 1.388 22.090 -1.8303 0.9345 -0.9571 38993TIP3 H227043 10.666 1.328 22.196 1.7101 -1.0655 1.0957 38994TIP3 OH227044 7.634 8.307 22.061 -0.1656 0.0933 0.1524 38994TIP3 H127045 7.636 8.272 22.150 -0.0966 1.1871 0.6035 38994TIP3 H227046 7.552 8.356 22.056 0.5014 1.2540 0.1244 38995TIP3 OH227047 10.623 2.942 20.272 0.0636 0.7298 -0.6913 38995TIP3 H127048 10.710 2.932 20.311 -0.5877 -1.1450 0.3860 38995TIP3 H227049 10.625 2.889 20.193 -0.7191 -1.1118 0.4683 38996TIP3 OH227050 0.527 10.523 21.005 -0.7397 0.2747 -0.3629 38996TIP3 H127051 0.563 10.435 21.010 0.3168 0.7704 2.1543 38996TIP3 H227052 0.558 10.557 20.921 2.9483 -0.1180 0.6600 38997TIP3 OH227053 1.567 7.039 19.507 0.0837 0.7536 0.6688 38997TIP3 H127054 1.623 7.109 19.540 0.6275 1.3375 -1.3681 38997TIP3 H227055 1.613 6.959 19.531 1.5170 1.2081 -0.4132 38998TIP3 OH227056 0.138 7.222 18.866 -0.0628 -0.0132 0.0516 38998TIP3 H127057 0.072 7.285 18.893 1.5806 1.5326 0.6768 38998TIP3 H227058 0.160 7.246 18.776 0.5205 0.2853 0.2672 38999TIP3 OH227059 1.865 4.974 2.861 -0.1387 -0.1234 0.2587 38999TIP3 H127060 1.908 5.004 2.781 -1.0470 -1.6484 -0.8613 38999TIP3 H227061 1.793 5.035 2.874 0.7641 0.8898 0.6696 39000TIP3 OH227062 2.052 11.482 21.663 -0.3942 0.2480 0.4354 39000TIP3 H127063 2.105 11.429 21.723 -1.1421 0.4324 1.2923 39000TIP3 H227064 2.038 11.565 21.710 -2.1980 -0.1387 0.6700 39001TIP3 OH227065 10.843 10.295 2.765 0.0660 0.0701 0.1310 39001TIP3 H127066 10.864 10.386 2.747 1.7646 -0.6455 -1.8474 39001TIP3 H227067 10.831 10.291 2.860 2.6596 1.8447 0.6174 39002TIP3 OH227068 4.098 6.786 19.691 0.2781 -0.3884 -0.9517 39002TIP3 H127069 4.186 6.814 19.712 0.5320 -1.1694 -0.9397 39002TIP3 H227070 4.087 6.807 19.598 1.2557 -2.1917 -1.5221 39003TIP3 OH227071 10.613 4.522 19.967 -0.1161 0.2893 -0.3178 39003TIP3 H127072 10.596 4.606 20.011 -0.6611 0.5048 -0.9091 39003TIP3 H227073 10.699 4.496 19.997 -0.6444 0.2112 1.2172 39004TIP3 OH227074 7.550 8.917 2.305 -0.0388 0.4545 -0.3207 39004TIP3 H127075 7.510 8.832 2.285 1.5081 -0.0367 -1.5853 39004TIP3 H227076 7.639 8.909 2.272 0.8539 1.8077 1.5591 39005TIP3 OH227077 7.796 6.062 19.612 -0.2344 0.0475 0.3679 39005TIP3 H127078 7.706 6.079 19.585 -1.0598 -1.8890 1.7385 39005TIP3 H227079 7.799 5.969 19.632 2.5443 -0.3572 -1.2646 39006TIP3 OH227080 7.868 6.998 21.155 0.2386 -0.3550 -0.0878 39006TIP3 H127081 7.874 6.997 21.060 2.5089 2.1922 -0.0671 39006TIP3 H227082 7.958 6.985 21.186 -0.4940 -1.5681 1.7814 39007TIP3 OH227083 4.631 6.260 20.203 -0.1952 -0.0018 0.8022 39007TIP3 H127084 4.654 6.349 20.228 -2.1622 1.0829 -0.9656 39007TIP3 H227085 4.685 6.242 20.126 0.0004 -0.2496 0.9952 39008TIP3 OH227086 0.327 5.992 19.912 0.3320 -0.2071 0.3201 39008TIP3 H127087 0.404 5.980 19.968 -0.3071 -2.2367 0.8160 39008TIP3 H227088 0.286 5.906 19.908 -2.6904 1.0639 1.1421 39009TIP3 OH227089 6.750 8.473 0.062 -0.2769 -0.4169 -0.2195 39009TIP3 H127090 6.728 8.408 -0.004 -0.3798 -1.1256 0.5042 39009TIP3 H227091 6.811 8.533 0.018 0.9478 -1.8058 -0.4823 39010TIP3 OH227092 6.636 10.634 0.147 -0.1897 0.0478 -0.0158 39010TIP3 H127093 6.549 10.613 0.114 0.8580 -1.1293 -2.2670 39010TIP3 H227094 6.659 10.717 0.104 0.1598 -0.1388 -0.1973 39011TIP3 OH227095 6.250 10.068 21.387 0.0541 0.0880 0.0397 39011TIP3 H127096 6.237 9.984 21.431 0.6224 0.8180 1.6687 39011TIP3 H227097 6.169 10.081 21.336 -0.5371 -0.8839 0.6982 39012TIP3 OH227098 4.861 0.014 2.323 0.3704 -0.1372 -0.2707 39012TIP3 H127099 4.769 0.039 2.338 0.4184 -0.4216 0.5080 39012TIP3 H227100 4.903 0.023 2.408 0.9410 -0.5764 -0.5006 39013TIP3 OH227101 3.081 7.199 0.419 -0.6084 0.2359 -0.5573 39013TIP3 H127102 3.099 7.129 0.357 1.3860 -0.3756 0.6241 39013TIP3 H227103 3.070 7.277 0.364 -0.0020 -0.4803 -1.7343 39014TIP3 OH227104 0.004 8.294 1.368 0.3107 0.4430 0.2152 39014TIP3 H127105 0.084 8.263 1.325 0.4171 1.3780 -0.2877 39014TIP3 H227106 -0.027 8.365 1.311 -0.0834 1.0538 1.1755 39015TIP3 OH227107 11.368 6.118 21.870 -0.1229 -0.4866 -0.5462 39015TIP3 H127108 11.450 6.166 21.857 -0.3995 0.0012 -0.5307 39015TIP3 H227109 11.389 6.052 21.936 -0.0848 0.5498 0.5253 39016TIP3 OH227110 10.979 0.630 0.228 0.2283 0.6418 0.5327 39016TIP3 H127111 10.951 0.541 0.209 -0.2226 0.4201 2.0802 39016TIP3 H227112 11.028 0.623 0.310 0.7514 1.7240 0.3349 39017TIP3 OH227113 5.106 11.283 1.436 0.0302 0.7921 0.1243 39017TIP3 H127114 5.013 11.304 1.441 -0.0504 0.2566 1.0355 39017TIP3 H227115 5.150 11.368 1.435 -0.3858 1.0492 1.7110 39018TIP3 OH227116 6.575 1.118 19.695 -0.3301 -0.6101 -0.3354 39018TIP3 H127117 6.581 1.041 19.751 -0.9134 0.0423 0.6627 39018TIP3 H227118 6.666 1.146 19.682 -0.0415 -1.9313 -1.4247 39019TIP3 OH227119 3.516 5.715 1.183 -0.4202 0.9541 -0.6769 39019TIP3 H127120 3.470 5.675 1.109 -1.0053 1.9399 -0.8582 39019TIP3 H227121 3.608 5.717 1.157 -0.1778 -1.2779 -0.2092 39020TIP3 OH227122 1.328 3.623 20.085 0.3178 0.2370 -0.5707 39020TIP3 H127123 1.282 3.706 20.101 0.7681 0.5536 -0.8879 39020TIP3 H227124 1.320 3.575 20.167 -0.6105 0.2710 -0.6305 39021TIP3 OH227125 5.729 3.222 0.590 0.4303 0.2407 0.1131 39021TIP3 H127126 5.776 3.238 0.509 1.5237 0.5471 0.7869 39021TIP3 H227127 5.784 3.262 0.658 0.5195 -1.6622 1.2311 39022TIP3 OH227128 10.338 2.950 18.910 -0.4672 -0.1912 -0.0659 39022TIP3 H127129 10.400 2.877 18.923 -0.0752 0.0105 -0.7587 39022TIP3 H227130 10.394 3.027 18.900 -0.7107 -0.2628 -2.5289 39023TIP3 OH227131 3.165 8.018 20.720 0.0211 -0.1572 -0.2608 39023TIP3 H127132 3.096 8.025 20.654 -0.4274 0.5023 0.2624 39023TIP3 H227133 3.161 8.102 20.767 1.8769 0.3465 -0.9025 39024TIP3 OH227134 5.749 7.149 2.277 0.3378 0.3399 0.1685 39024TIP3 H127135 5.780 7.060 2.260 0.7473 -0.0241 2.5589 39024TIP3 H227136 5.753 7.192 2.192 0.2833 -1.8614 -1.0196 39025TIP3 OH227137 0.855 9.164 20.830 -0.3318 -0.5887 -0.2684 39025TIP3 H127138 0.801 9.220 20.774 1.7842 1.7920 -0.0821 39025TIP3 H227139 0.807 9.081 20.834 -3.7141 1.1888 -0.4561 39026TIP3 OH227140 10.098 7.378 21.018 0.1001 -0.2957 0.1979 39026TIP3 H127141 10.129 7.410 20.933 -2.7902 2.0842 -0.1056 39026TIP3 H227142 10.033 7.312 20.997 -0.6550 0.3295 0.5379 39027TIP3 OH227143 4.341 5.409 0.245 0.0625 -0.3837 -0.3094 39027TIP3 H127144 4.320 5.423 0.152 0.8281 -1.4811 -0.6723 39027TIP3 H227145 4.432 5.438 0.253 0.6209 -1.9787 -0.3625 39028TIP3 OH227146 0.495 0.890 0.598 0.3164 0.3755 -0.4850 39028TIP3 H127147 0.477 0.981 0.575 -0.5690 0.3273 0.0085 39028TIP3 H227148 0.409 0.850 0.609 0.6887 -0.0025 1.3627 39029TIP3 OH227149 10.952 2.043 20.246 0.7015 -0.5515 -0.8556 39029TIP3 H127150 10.927 1.997 20.165 1.1261 0.0125 -1.3089 39029TIP3 H227151 11.043 2.017 20.260 0.1580 -1.9608 0.3583 39030TIP3 OH227152 10.264 10.776 20.289 -0.0453 -0.8798 -0.1040 39030TIP3 H127153 10.233 10.762 20.378 0.1026 -2.2186 -0.2445 39030TIP3 H227154 10.249 10.869 20.273 0.3786 -0.4963 1.4908 39031TIP3 OH227155 3.620 7.703 1.224 -0.2204 0.3617 0.8383 39031TIP3 H127156 3.552 7.768 1.206 1.3638 1.3252 -2.6903 39031TIP3 H227157 3.594 7.627 1.172 1.4868 0.9145 -0.9559 39032TIP3 OH227158 1.392 7.559 22.010 0.2041 -0.2837 0.0047 39032TIP3 H127159 1.399 7.628 21.944 0.7615 0.1891 0.5481 39032TIP3 H227160 1.481 7.523 22.017 -0.1920 -1.4777 -0.6949 39033TIP3 OH227161 11.585 7.494 1.163 -0.4209 0.0881 -0.2935 39033TIP3 H127162 11.598 7.399 1.171 0.3105 0.1828 -0.3383 39033TIP3 H227163 11.526 7.503 1.087 -1.3991 -0.3813 0.3835 39034TIP3 OH227164 8.982 0.334 1.846 -0.3412 0.2453 -0.2376 39034TIP3 H127165 9.061 0.379 1.817 1.3932 -1.1257 1.9860 39034TIP3 H227166 8.940 0.395 1.908 -0.1962 0.3855 -0.2797 39035TIP3 OH227167 8.166 10.915 0.779 -0.4613 0.1272 -0.9646 39035TIP3 H127168 8.188 10.878 0.693 -0.4540 -0.4900 -0.6994 39035TIP3 H227169 8.155 10.839 0.836 1.9311 0.5475 0.1817 39036TIP3 OH227170 8.982 0.751 1.725 -0.2283 -0.0406 -0.1628 39036TIP3 H127171 9.054 0.766 1.664 -0.3482 -1.5006 -0.6992 39036TIP3 H227172 8.905 0.738 1.670 -0.8257 1.0139 0.3903 39037TIP3 OH227173 3.170 2.594 2.241 0.4598 0.7271 -0.8051 39037TIP3 H127174 3.128 2.677 2.217 -1.1091 -0.0051 -0.7532 39037TIP3 H227175 3.240 2.583 2.178 -0.8090 0.9703 -2.3056 39038TIP3 OH227176 8.070 3.412 2.363 0.5602 -0.1595 -0.2829 39038TIP3 H127177 8.045 3.462 2.440 -0.0350 -0.5723 -0.1970 39038TIP3 H227178 7.999 3.428 2.301 0.4113 -0.8236 -0.2858 39039TIP3 OH227179 6.591 1.652 19.796 0.1843 0.0479 0.4670 39039TIP3 H127180 6.675 1.608 19.811 1.1528 1.4388 -0.6608 39039TIP3 H227181 6.590 1.725 19.858 0.8494 1.3473 -0.9754 39040TIP3 OH227182 7.446 11.231 3.035 -0.3595 0.5866 0.0583 39040TIP3 H127183 7.468 11.283 2.958 -2.3269 -0.1309 -1.0715 39040TIP3 H227184 7.452 11.292 3.108 -1.3966 2.1012 -1.0669 39041TIP3 OH227185 1.221 3.929 0.447 0.2256 -0.5148 0.0004 39041TIP3 H127186 1.246 3.839 0.469 -0.3566 -1.1143 -1.6281 39041TIP3 H227187 1.156 3.953 0.513 1.8703 -0.4960 1.7038 39042TIP3 OH227188 2.356 9.875 2.272 0.3230 -0.0985 0.4032 39042TIP3 H127189 2.405 9.810 2.222 0.3137 -0.1760 0.4940 39042TIP3 H227190 2.390 9.959 2.243 -2.0006 0.0819 -2.3120 39043TIP3 OH227191 -0.016 4.490 1.181 0.4063 0.0198 0.2949 39043TIP3 H127192 0.043 4.443 1.122 0.8232 1.6989 -0.6925 39043TIP3 H227193 0.039 4.557 1.222 0.5571 -2.0863 3.9439 39044TIP3 OH227194 9.471 5.992 3.331 0.2329 -0.2885 0.2761 39044TIP3 H127195 9.548 6.021 3.380 0.1251 -1.1038 0.9427 39044TIP3 H227196 9.414 5.952 3.397 -0.5532 -0.1126 -0.2877 39045TIP3 OH227197 8.554 2.886 2.632 -0.2190 0.1308 -0.1592 39045TIP3 H127198 8.508 2.943 2.694 -0.7843 -0.7339 0.2222 39045TIP3 H227199 8.571 2.943 2.557 1.7448 1.6245 1.2927 39046TIP3 OH227200 10.911 3.854 21.907 -0.0667 0.5045 -0.2788 39046TIP3 H127201 10.822 3.875 21.934 -0.2370 2.0881 -1.9088 39046TIP3 H227202 10.955 3.939 21.898 0.0448 0.2310 -4.4702 39047TIP3 OH227203 9.420 8.023 20.881 -0.0190 -0.3333 -0.2745 39047TIP3 H127204 9.378 7.950 20.927 -0.7701 1.2106 1.6704 39047TIP3 H227205 9.507 8.029 20.921 -1.0406 1.6806 1.9631 39048TIP3 OH227206 2.801 2.930 2.138 -0.3242 -0.2741 0.1963 39048TIP3 H127207 2.826 2.941 2.046 -2.3182 1.3110 -0.2284 39048TIP3 H227208 2.772 3.017 2.166 -1.8271 -1.1780 1.6680 39049TIP3 OH227209 8.645 3.804 20.733 -0.0444 -0.1654 0.0396 39049TIP3 H127210 8.652 3.776 20.641 -0.8597 -0.9048 0.1837 39049TIP3 H227211 8.726 3.851 20.750 0.0884 0.0537 -1.0881 39050TIP3 OH227212 1.776 3.126 21.908 -0.2521 0.0206 0.2525 39050TIP3 H127213 1.736 3.064 21.970 0.1795 0.4913 1.0180 39050TIP3 H227214 1.839 3.074 21.859 -2.2228 -0.9046 -1.4571 39051TIP3 OH227215 6.004 2.810 19.761 0.9725 -0.7612 0.4945 39051TIP3 H127216 6.029 2.840 19.673 -0.4702 0.7783 0.5622 39051TIP3 H227217 6.078 2.834 19.816 1.1036 -0.0016 0.0101 39052TIP3 OH227218 1.349 0.106 21.550 0.2347 -0.2590 -0.1645 39052TIP3 H127219 1.440 0.078 21.543 -0.1345 -1.9716 1.2302 39052TIP3 H227220 1.342 0.149 21.635 -0.0264 0.9275 -0.7621 39053TIP3 OH227221 4.697 9.664 18.422 -0.5530 -0.6950 0.0281 39053TIP3 H127222 4.780 9.668 18.470 -0.9493 -4.1658 1.2701 39053TIP3 H227223 4.694 9.575 18.387 -3.3536 -0.3781 -0.7788 39054TIP3 OH227224 1.109 0.749 22.044 0.0245 -0.2656 0.1379 39054TIP3 H127225 1.042 0.720 21.983 1.0992 -0.4170 -0.9943 39054TIP3 H227226 1.062 0.762 22.127 -1.1085 -1.8937 -0.2108 39055TIP3 OH227227 5.594 1.623 2.366 -0.3766 0.6721 0.1652 39055TIP3 H127228 5.659 1.601 2.299 -1.1715 0.6411 -0.6153 39055TIP3 H227229 5.534 1.683 2.322 -0.7053 0.9386 0.9697 39056TIP3 OH227230 4.263 4.638 2.376 -0.1868 0.1076 0.2619 39056TIP3 H127231 4.210 4.717 2.387 0.0475 0.4399 -0.8923 39056TIP3 H227232 4.200 4.570 2.349 -0.1860 0.2578 -0.1308 39057TIP3 OH227233 10.733 10.554 20.491 0.0918 0.4966 -1.0541 39057TIP3 H127234 10.736 10.592 20.579 2.5233 1.5485 -1.5029 39057TIP3 H227235 10.760 10.463 20.503 0.2650 0.5935 -0.6751 39058TIP3 OH227236 11.547 4.730 0.453 0.1880 0.0475 -0.3133 39058TIP3 H127237 11.508 4.676 0.384 -1.4441 -0.4063 0.9091 39058TIP3 H227238 11.474 4.755 0.508 1.2546 1.6214 0.4553 39059TIP3 OH227239 8.483 11.144 21.269 -0.5176 0.3964 0.7596 39059TIP3 H127240 8.552 11.087 21.304 0.8004 -0.1555 -2.3738 39059TIP3 H227241 8.502 11.149 21.176 -4.8416 0.1207 -0.3439 39060TIP3 OH227242 1.629 10.343 0.428 0.5702 0.3574 -0.0087 39060TIP3 H127243 1.700 10.279 0.440 0.3509 -0.0467 -0.8009 39060TIP3 H227244 1.632 10.397 0.507 0.4106 -0.9675 0.9394 39061TIP3 OH227245 0.948 9.469 19.662 0.7932 -0.0473 -0.3068 39061TIP3 H127246 0.980 9.421 19.738 2.0489 -1.3782 -1.6137 39061TIP3 H227247 1.022 9.523 19.634 0.5190 0.0458 -0.8746 39062TIP3 OH227248 11.049 0.485 0.987 -0.4325 -0.1412 0.3837 39062TIP3 H127249 11.134 0.504 1.026 -0.5115 1.9993 -0.3292 39062TIP3 H227250 11.061 0.502 0.893 -1.9882 1.8913 0.4680 39063TIP3 OH227251 4.802 0.830 3.765 0.1832 0.3027 0.3072 39063TIP3 H127252 4.838 0.769 3.829 0.9096 0.0281 -0.3488 39063TIP3 H227253 4.873 0.893 3.750 0.0557 0.3067 -0.2992 39064TIP3 OH227254 6.617 3.997 0.368 -0.0263 0.1243 -0.5789 39064TIP3 H127255 6.637 4.024 0.458 -1.5097 -1.3128 0.2355 39064TIP3 H227256 6.699 3.960 0.335 0.9354 1.9813 -0.3630 39065TIP3 OH227257 2.347 4.382 19.843 -0.0030 0.3446 0.1958 39065TIP3 H127258 2.274 4.386 19.782 -0.7628 -0.2588 1.0489 39065TIP3 H227259 2.322 4.440 19.915 0.5723 0.5041 0.2762 39066TIP3 OH227260 3.823 11.313 22.015 -0.8395 0.2459 -0.0019 39066TIP3 H127261 3.894 11.260 22.053 0.1886 0.7454 -1.1608 39066TIP3 H227262 3.744 11.260 22.029 0.0368 -1.2478 -0.3842 39067TIP3 OH227263 5.881 8.128 0.728 -0.0608 -0.2053 -0.2257 39067TIP3 H127264 5.938 8.101 0.800 -0.3869 -2.2467 -0.6641 39067TIP3 H227265 5.796 8.145 0.768 -0.1968 -1.1669 -0.0976 39068TIP3 OH227266 4.356 5.854 1.375 -0.0776 0.6100 -0.8185 39068TIP3 H127267 4.290 5.785 1.365 1.4175 -1.3464 1.4970 39068TIP3 H227268 4.389 5.869 1.287 -0.5575 -1.5926 -1.4359 39069TIP3 OH227269 10.524 8.216 18.537 0.1058 0.2608 -0.4457 39069TIP3 H127270 10.612 8.193 18.510 1.0777 2.5818 0.4648 39069TIP3 H227271 10.531 8.306 18.569 -2.3719 0.1419 0.7157 39070TIP3 OH227272 4.050 4.640 1.679 -0.7241 -0.1101 -0.3442 39070TIP3 H127273 4.054 4.649 1.774 -0.4097 0.2080 -0.3845 39070TIP3 H227274 4.033 4.547 1.665 -1.2813 -0.0685 0.0287 39071TIP3 OH227275 7.724 8.260 1.076 0.7722 -0.1103 -0.6217 39071TIP3 H127276 7.773 8.178 1.067 0.0374 -0.5081 -1.1082 39071TIP3 H227277 7.731 8.281 1.169 -1.4630 -2.3117 0.1666 39072TIP3 OH227278 9.013 10.168 20.727 0.2180 0.3215 0.0783 39072TIP3 H127279 8.974 10.238 20.780 -0.3908 -1.3393 1.9448 39072TIP3 H227280 8.937 10.119 20.694 0.6494 0.1408 -0.6633 39073TIP3 OH227281 9.065 1.155 2.745 0.0555 0.0749 -0.5609 39073TIP3 H127282 9.015 1.131 2.823 -1.6738 1.1140 -1.2958 39073TIP3 H227283 9.156 1.147 2.772 -0.4918 0.1173 1.4720 39074TIP3 OH227284 4.969 0.627 20.756 0.0739 -0.5140 0.1962 39074TIP3 H127285 5.004 0.668 20.676 -0.2489 1.0035 0.8077 39074TIP3 H227286 5.045 0.619 20.814 0.2444 -1.3191 -0.1214 39075TIP3 OH227287 9.575 6.095 20.237 -0.2145 -0.4337 0.3181 39075TIP3 H127288 9.493 6.113 20.284 -0.3800 -0.8018 0.1669 39075TIP3 H227289 9.604 6.010 20.270 -0.9931 -1.3146 -1.1621 39076TIP3 OH227290 8.125 8.843 18.744 0.0026 0.4469 -0.8270 39076TIP3 H127291 8.173 8.760 18.746 -3.1436 -1.5387 0.0583 39076TIP3 H227292 8.118 8.865 18.651 -0.0888 -0.9660 -1.1771 39077TIP3 OH227293 0.545 0.244 20.209 -0.3176 -0.6993 0.5211 39077TIP3 H127294 0.460 0.267 20.246 0.2058 -0.6756 1.7722 39077TIP3 H227295 0.607 0.259 20.281 0.8984 0.4088 -0.7049 39078TIP3 OH227296 5.299 1.387 21.848 0.0768 -0.3122 -0.4684 39078TIP3 H127297 5.374 1.445 21.860 -0.5937 0.3895 0.5252 39078TIP3 H227298 5.262 1.413 21.763 -0.0291 0.5356 -0.1811 39079TIP3 OH227299 5.161 6.038 22.011 -1.1292 0.0564 0.6272 39079TIP3 H127300 5.103 5.974 21.970 -1.6162 0.5877 0.4841 39079TIP3 H227301 5.174 6.105 21.944 -1.6254 0.7424 1.2093 39080TIP3 OH227302 10.388 7.943 0.980 0.3107 -0.0124 0.0889 39080TIP3 H127303 10.301 7.944 0.941 0.8766 -0.3618 -1.2706 39080TIP3 H227304 10.412 8.035 0.988 -0.8643 0.1739 2.1937 39081TIP3 OH227305 3.206 5.569 22.192 -0.1508 0.4899 0.5243 39081TIP3 H127306 3.153 5.604 22.121 -1.8094 0.5873 1.7664 39081TIP3 H227307 3.237 5.485 22.160 -2.0616 -0.1228 0.1775 39082TIP3 OH227308 4.947 0.782 1.512 -0.3096 0.1891 0.1368 39082TIP3 H127309 4.889 0.794 1.587 -2.7507 -0.1508 -1.5569 39082TIP3 H227310 4.890 0.744 1.444 1.9104 -0.0727 -1.7000 39083TIP3 OH227311 5.999 4.533 18.945 0.0752 0.0178 0.2578 39083TIP3 H127312 5.905 4.527 18.964 -0.0602 0.1784 -0.3284 39083TIP3 H227313 6.019 4.626 18.951 -0.1422 0.1766 -1.1009 39084TIP3 OH227314 3.632 6.875 2.974 0.3473 -0.8895 0.1944 39084TIP3 H127315 3.639 6.826 3.057 -0.8747 0.6172 1.2415 39084TIP3 H227316 3.560 6.832 2.928 0.0892 -0.8564 0.5582 39085TIP3 OH227317 7.107 11.548 20.513 0.5858 0.1179 -0.0798 39085TIP3 H127318 7.097 11.481 20.581 0.4725 0.4426 0.2269 39085TIP3 H227319 7.099 11.501 20.431 0.5979 -0.2603 0.1351 39086TIP3 OH227320 9.702 2.655 0.679 -0.8485 -0.3071 0.1986 39086TIP3 H127321 9.680 2.723 0.617 -0.5592 -0.3431 0.0579 39086TIP3 H227322 9.797 2.660 0.689 -1.0817 1.2645 2.4251 39087TIP3 OH227323 9.777 1.227 19.663 0.2110 -0.0044 -0.3235 39087TIP3 H127324 9.852 1.239 19.605 0.2995 -2.5996 -0.8590 39087TIP3 H227325 9.804 1.267 19.746 0.8458 2.0214 -1.4296 39088TIP3 OH227326 8.981 10.550 1.212 0.5105 0.3182 -0.0152 39088TIP3 H127327 9.039 10.598 1.154 0.8933 0.7989 0.7595 39088TIP3 H227328 9.008 10.574 1.300 -1.5771 1.4497 0.3918 39089TIP3 OH227329 2.470 2.443 20.872 0.3067 0.9386 0.4224 39089TIP3 H127330 2.520 2.362 20.882 -0.0966 0.8136 1.5020 39089TIP3 H227331 2.455 2.474 20.961 -2.3246 0.4807 0.2286 39090TIP3 OH227332 1.796 3.533 18.822 -0.2790 -0.1004 -0.5473 39090TIP3 H127333 1.867 3.595 18.803 0.7416 -0.9163 0.4917 39090TIP3 H227334 1.717 3.578 18.792 0.0149 2.9395 2.6644 39091TIP3 OH227335 1.248 6.739 0.521 0.3650 0.4107 -0.6404 39091TIP3 H127336 1.191 6.701 0.454 0.6087 -1.8214 0.3216 39091TIP3 H227337 1.200 6.816 0.551 -1.6834 -0.7675 -0.6404 39092TIP3 OH227338 5.270 6.531 21.561 -0.1994 -0.0484 0.2699 39092TIP3 H127339 5.314 6.612 21.585 -1.3743 0.7167 -0.0346 39092TIP3 H227340 5.244 6.491 21.644 1.3240 -0.6811 0.4623 39093TIP3 OH227341 9.895 1.113 19.409 0.7624 -0.0364 0.9069 39093TIP3 H127342 9.880 1.206 19.426 1.1293 0.2097 -0.0284 39093TIP3 H227343 9.864 1.100 19.319 1.5439 -0.6026 0.7111 39094TIP3 OH227344 3.908 3.940 21.795 -0.1202 0.1885 0.7058 39094TIP3 H127345 3.814 3.950 21.787 -0.4804 0.0252 3.6448 39094TIP3 H227346 3.939 4.024 21.829 0.8743 0.3289 -0.4583 39095TIP3 OH227347 11.156 7.561 0.717 -0.2674 0.7045 0.0919 39095TIP3 H127348 11.110 7.574 0.634 -0.6118 0.0372 0.1693 39095TIP3 H227349 11.248 7.562 0.693 -0.3713 0.0970 -0.3746 39096TIP3 OH227350 4.908 11.040 0.749 -0.5029 -0.2264 0.4275 39096TIP3 H127351 4.905 10.966 0.688 0.2755 -0.4703 0.6707 39096TIP3 H227352 4.848 11.015 0.819 -1.3095 0.0039 -0.1690 39097TIP3 OH227353 8.174 0.309 0.190 -0.2141 0.0487 -0.1464 39097TIP3 H127354 8.225 0.341 0.264 2.6170 2.0981 -2.7421 39097TIP3 H227355 8.224 0.233 0.158 0.5586 1.1855 -1.8289 39098TIP3 OH227356 3.098 2.737 20.293 -0.1802 -0.7314 -0.0471 39098TIP3 H127357 3.192 2.720 20.304 -0.0440 0.0095 -0.0449 39098TIP3 H227358 3.090 2.832 20.299 -0.9693 -0.8094 0.2417 39099TIP3 OH227359 7.997 2.230 22.265 0.3338 -0.3231 -0.4670 39099TIP3 H127360 7.976 2.280 22.344 0.6498 0.0900 -0.6424 39099TIP3 H227361 8.079 2.185 22.287 0.4071 -0.2294 -0.5503 39100TIP3 OH227362 4.004 10.050 21.108 0.3410 -0.0024 0.3746 39100TIP3 H127363 4.063 10.021 21.039 0.9704 -0.1476 0.9646 39100TIP3 H227364 4.053 10.037 21.189 0.5521 2.4469 0.6957 39101TIP3 OH227365 11.414 4.117 19.598 0.3871 0.2101 -0.2518 39101TIP3 H127366 11.321 4.132 19.616 0.8171 2.6197 0.2384 39101TIP3 H227367 11.427 4.152 19.510 0.7399 -0.7244 -0.5892 39102TIP3 OH227368 0.341 7.795 2.272 -0.2414 0.1670 0.2316 39102TIP3 H127369 0.272 7.856 2.243 1.2193 2.4793 1.3175 39102TIP3 H227370 0.381 7.764 2.190 -2.9007 -1.7874 -0.4610 39103TIP3 OH227371 6.960 5.917 2.175 0.2885 0.2802 0.1028 39103TIP3 H127372 7.056 5.909 2.179 0.4021 -0.1530 -2.1556 39103TIP3 H227373 6.945 6.005 2.140 -0.0038 -0.4799 -1.8132 39104TIP3 OH227374 3.744 9.338 21.882 0.3326 -0.1447 -0.2046 39104TIP3 H127375 3.649 9.351 21.885 0.1764 -1.2727 0.1630 39104TIP3 H227376 3.774 9.359 21.970 0.1120 -1.9071 0.3188 39105TIP3 OH227377 6.444 2.823 21.697 -0.5795 -0.1125 0.0579 39105TIP3 H127378 6.370 2.862 21.650 -0.3487 0.6854 0.3452 39105TIP3 H227379 6.485 2.896 21.743 0.4541 -0.5255 -0.1736 39106TIP3 OH227380 0.126 6.585 19.537 0.1825 0.6220 -0.7739 39106TIP3 H127381 0.168 6.561 19.454 2.6279 0.0595 0.5206 39106TIP3 H227382 0.096 6.502 19.574 1.1133 0.5687 -0.1079 39107TIP3 OH227383 0.902 4.240 20.900 0.1438 -0.5937 -0.0376 39107TIP3 H127384 0.984 4.285 20.878 0.3535 -1.7061 -1.6835 39107TIP3 H227385 0.919 4.148 20.880 -1.2745 -0.9593 0.3167 39108TIP3 OH227386 8.204 3.379 19.963 -0.1482 0.3988 0.0111 39108TIP3 H127387 8.292 3.376 20.002 -0.2009 1.4899 0.2501 39108TIP3 H227388 8.190 3.471 19.943 -0.2827 -0.0466 -2.2750 39109TIP3 OH227389 9.516 3.217 2.710 -0.2044 -0.1206 0.3123 39109TIP3 H127390 9.526 3.176 2.624 0.3486 -0.4005 0.5093 39109TIP3 H227391 9.532 3.310 2.693 -1.0098 -0.0386 -0.0501 39110TIP3 OH227392 3.053 0.677 19.051 0.5537 0.3265 0.1013 39110TIP3 H127393 3.146 0.653 19.058 0.1307 -2.3644 -1.9006 39110TIP3 H227394 3.009 0.595 19.032 -2.4652 1.3432 2.0113 39111TIP3 OH227395 6.360 5.664 19.921 -0.5102 -0.1120 0.0849 39111TIP3 H127396 6.295 5.666 19.992 -0.7237 0.4928 -0.1179 39111TIP3 H227397 6.437 5.707 19.957 -1.8713 3.8073 -1.2032 39112TIP3 OH227398 0.523 8.617 0.017 -0.2477 -0.3806 -0.3202 39112TIP3 H127399 0.437 8.660 0.012 -1.3305 -2.5847 -2.9342 39112TIP3 H227400 0.503 8.524 0.018 2.1076 -0.9522 -1.2237 39113TIP3 OH227401 7.951 10.952 1.496 0.4680 -0.4209 0.1568 39113TIP3 H127402 8.037 10.936 1.457 1.2865 1.5558 1.0507 39113TIP3 H227403 7.964 11.027 1.554 -2.3099 1.3778 -1.3269 39114TIP3 OH227404 4.559 6.603 21.208 0.1211 0.0400 0.3331 39114TIP3 H127405 4.553 6.648 21.123 -0.4812 0.7468 0.7400 39114TIP3 H227406 4.489 6.641 21.261 -0.3360 -1.3011 0.7441 39115TIP3 OH227407 2.267 1.071 2.067 -0.1889 0.1348 -0.3484 39115TIP3 H127408 2.290 1.076 2.160 2.9872 0.9245 -1.0417 39115TIP3 H227409 2.183 1.115 2.061 -1.5768 -1.7937 2.3967 39116TIP3 OH227410 1.103 8.803 19.473 0.8025 -0.0892 0.1801 39116TIP3 H127411 1.089 8.717 19.433 0.4589 -0.6596 1.4851 39116TIP3 H227412 1.145 8.784 19.557 0.2438 0.9708 0.7129 39117TIP3 OH227413 5.300 7.994 20.918 0.0091 0.4967 -0.9543 39117TIP3 H127414 5.326 8.061 20.981 1.8078 -1.0827 0.1104 39117TIP3 H227415 5.322 8.031 20.832 1.0701 1.2296 -0.3883 39118TIP3 OH227416 3.333 8.380 1.113 0.0461 0.3493 0.8322 39118TIP3 H127417 3.358 8.370 1.205 0.8998 0.0021 0.5696 39118TIP3 H227418 3.243 8.411 1.117 0.4567 1.5594 1.8206 39119TIP3 OH227419 5.715 3.728 2.148 -0.6467 -0.6018 -0.2069 39119TIP3 H127420 5.683 3.663 2.210 0.3140 -0.0158 0.9568 39119TIP3 H227421 5.638 3.781 2.127 -1.2598 -1.5987 -0.5359 39120TIP3 OH227422 0.540 1.161 19.068 0.3710 -0.3269 -0.1450 39120TIP3 H127423 0.450 1.142 19.091 0.6284 -0.6958 0.5688 39120TIP3 H227424 0.593 1.109 19.129 1.0760 0.9127 0.3447 39121TIP3 OH227425 2.786 9.426 20.168 -0.1148 -0.0726 0.7093 39121TIP3 H127426 2.791 9.521 20.159 0.8105 -0.2137 -0.3581 39121TIP3 H227427 2.843 9.406 20.242 -0.8735 0.2595 1.3968 39122TIP3 OH227428 9.672 6.455 21.566 -0.0216 0.3328 0.2685 39122TIP3 H127429 9.591 6.419 21.529 1.2696 -1.4654 -0.9541 39122TIP3 H227430 9.680 6.412 21.652 0.9187 -1.5791 -0.7057 39123TIP3 OH227431 5.449 8.508 20.399 -0.2180 0.0756 0.2599 39123TIP3 H127432 5.529 8.555 20.379 -1.0490 2.0461 1.3408 39123TIP3 H227433 5.391 8.525 20.324 -0.1738 -0.0522 0.1963 39124TIP3 OH227434 2.180 9.052 21.033 -0.6950 -0.0663 0.1869 39124TIP3 H127435 2.219 8.964 21.036 0.5414 0.4768 3.1394 39124TIP3 H227436 2.099 9.044 21.084 0.6909 0.9779 2.6944 39125TIP3 OH227437 7.516 8.124 21.649 -0.6001 0.0009 0.0808 39125TIP3 H127438 7.586 8.065 21.678 0.0553 -0.9136 -2.9925 39125TIP3 H227439 7.562 8.203 21.619 -1.1201 0.3881 0.2741 39126TIP3 OH227440 1.976 9.407 2.498 -0.4053 -0.2748 -0.4738 39126TIP3 H127441 2.055 9.441 2.541 -0.6373 0.2524 -0.4595 39126TIP3 H227442 1.991 9.313 2.492 1.1482 0.0280 -2.3191 39127TIP3 OH227443 6.027 8.234 0.052 -0.7402 -0.1527 0.1034 39127TIP3 H127444 6.030 8.191 0.138 -2.1287 -1.1885 -0.3229 39127TIP3 H227445 5.974 8.312 0.066 -1.2631 -0.5072 0.1239 39128TIP3 OH227446 3.230 7.917 21.721 0.1330 -0.1099 -0.5009 39128TIP3 H127447 3.190 7.844 21.769 -0.8471 0.7297 -0.0143 39128TIP3 H227448 3.303 7.945 21.776 -0.3801 0.2059 0.0288 39129TIP3 OH227449 10.136 8.455 1.606 -0.4240 -0.0771 0.1820 39129TIP3 H127450 10.048 8.427 1.583 0.4955 -1.0773 -2.4162 39129TIP3 H227451 10.157 8.405 1.685 -1.4147 -1.4422 -0.3844 39130TIP3 OH227452 0.863 2.720 3.046 -0.0090 -0.0292 -0.2275 39130TIP3 H127453 0.921 2.749 2.975 1.1737 -0.9505 0.3310 39130TIP3 H227454 0.780 2.763 3.028 -0.1213 -1.1584 -2.8879 39131TIP3 OH227455 5.776 5.371 20.632 -0.2689 -0.0388 -0.0132 39131TIP3 H127456 5.736 5.296 20.588 0.6474 -0.8702 0.5437 39131TIP3 H227457 5.870 5.358 20.622 -0.0865 1.0437 0.1011 39132TIP3 OH227458 4.472 9.119 19.182 -0.1577 -0.2906 0.2583 39132TIP3 H127459 4.484 9.155 19.094 0.5294 -0.2565 0.3543 39132TIP3 H227460 4.558 9.129 19.223 -1.1713 2.5332 1.9990 39133TIP3 OH227461 2.238 0.147 2.895 -0.1899 0.2269 0.0393 39133TIP3 H127462 2.293 0.080 2.856 -2.2522 -2.1573 0.9539 39133TIP3 H227463 2.224 0.211 2.826 0.6921 -1.0369 -1.3511 39134TIP3 OH227464 5.094 7.608 21.320 0.1214 0.4969 -0.2836 39134TIP3 H127465 5.177 7.569 21.292 0.0830 0.7515 -0.7581 39134TIP3 H227466 5.094 7.695 21.280 0.5516 1.2908 1.3468 39135TIP3 OH227467 0.088 6.166 22.343 0.7032 0.4877 -0.1399 39135TIP3 H127468 0.129 6.240 22.388 1.1405 -0.4580 1.0420 39135TIP3 H227469 0.144 6.150 22.268 -0.4127 2.5242 -1.5249 39136TIP3 OH227470 9.317 10.621 0.829 -0.0161 -0.5124 -0.3701 39136TIP3 H127471 9.299 10.671 0.749 2.1145 1.0792 0.0642 39136TIP3 H227472 9.408 10.593 0.820 0.6368 0.6287 1.9337 39137TIP3 OH227473 10.001 10.518 20.404 -0.0947 0.1029 0.1280 39137TIP3 H127474 10.081 10.532 20.352 -0.0296 -2.6413 -0.6648 39137TIP3 H227475 9.931 10.555 20.350 0.2639 -0.5310 -0.7964 39138TIP3 OH227476 5.553 6.755 21.984 -0.1540 -0.2015 0.7265 39138TIP3 H127477 5.563 6.662 21.968 0.2523 0.3213 -2.9961 39138TIP3 H227478 5.640 6.786 22.008 -0.0273 -0.6217 0.8070 39139TIP3 OH227479 1.962 5.989 2.812 0.0503 -0.1313 -0.5744 39139TIP3 H127480 2.013 5.928 2.865 -0.1993 -0.0670 -0.2563 39139TIP3 H227481 1.924 6.050 2.875 -0.9387 -0.5577 -0.7408 39140TIP3 OH227482 8.354 6.465 20.530 -0.2765 0.2748 -0.1590 39140TIP3 H127483 8.401 6.422 20.457 -2.0978 -3.6311 0.7128 39140TIP3 H227484 8.262 6.459 20.505 -0.9165 -0.8782 2.2683 39141TIP3 OH227485 10.491 6.670 0.171 0.2670 -0.0592 -0.5036 39141TIP3 H127486 10.493 6.642 0.262 -1.4488 -0.3938 -0.5292 39141TIP3 H227487 10.527 6.759 0.172 0.6998 -0.2437 0.4248 39142TIP3 OH227488 8.068 10.514 19.123 -0.1342 -0.2542 -0.6668 39142TIP3 H127489 8.011 10.469 19.061 -1.3457 0.1171 0.1477 39142TIP3 H227490 8.122 10.445 19.161 -1.9344 -1.0662 0.5325 39143TIP3 OH227491 9.685 2.237 2.034 0.3281 -0.6906 0.1187 39143TIP3 H127492 9.741 2.232 1.956 0.3240 -0.6053 0.1109 39143TIP3 H227493 9.662 2.146 2.052 2.2834 -0.9823 1.4651 39144TIP3 OH227494 0.434 0.466 18.235 -0.2201 -0.0068 0.2281 39144TIP3 H127495 0.374 0.429 18.300 -2.0449 1.3053 -0.6140 39144TIP3 H227496 0.414 0.560 18.234 0.8696 0.2519 -1.0845 39145TIP3 OH227497 1.102 5.520 0.413 0.5794 0.4434 -0.1966 39145TIP3 H127498 1.115 5.455 0.344 -0.8046 -0.6911 0.5470 39145TIP3 H227499 1.111 5.605 0.369 -0.0864 -0.2509 -1.7233 39146TIP3 OH227500 6.690 11.169 18.999 0.9087 -0.1576 -0.1943 39146TIP3 H127501 6.656 11.101 18.941 -1.6456 0.3245 0.6203 39146TIP3 H227502 6.775 11.192 18.962 -0.2615 -0.4049 -3.3102 39147TIP3 OH227503 2.695 2.735 2.901 -0.5705 -0.0142 0.2802 39147TIP3 H127504 2.775 2.688 2.923 -0.3353 0.2960 0.0929 39147TIP3 H227505 2.675 2.706 2.812 0.1137 0.9662 -0.2105 39148TIP3 OH227506 8.533 2.812 20.198 0.6375 -0.4282 -0.2004 39148TIP3 H127507 8.599 2.829 20.265 0.3765 2.5901 -0.5512 39148TIP3 H227508 8.568 2.853 20.119 -1.1610 0.3894 -0.6438 39149TIP3 OH227509 2.335 11.358 21.312 0.0114 -0.0098 0.4224 39149TIP3 H127510 2.249 11.330 21.340 -0.1455 -0.6348 -0.6474 39149TIP3 H227511 2.319 11.413 21.235 0.5466 0.1727 0.4327 39150TIP3 OH227512 1.186 8.258 18.851 -0.1972 -0.0545 -0.2557 39150TIP3 H127513 1.235 8.218 18.924 0.5552 1.9247 0.3884 39150TIP3 H227514 1.128 8.321 18.893 -0.9879 -0.0826 -1.2827 39151TIP3 OH227515 11.221 10.317 3.285 0.1899 0.0047 -0.0441 39151TIP3 H127516 11.251 10.405 3.262 0.7892 -0.2314 -0.1748 39151TIP3 H227517 11.152 10.331 3.349 1.3195 0.5135 1.0916 39152TIP3 OH227518 3.352 10.407 20.252 -0.1659 0.6787 -0.6586 39152TIP3 H127519 3.361 10.314 20.275 2.2621 0.7820 -0.9248 39152TIP3 H227520 3.399 10.453 20.321 -0.8628 1.6862 -0.8342 39153TIP3 OH227521 1.455 1.737 1.087 0.2745 -0.1787 -0.9219 39153TIP3 H127522 1.405 1.818 1.092 -0.4593 -0.6041 -1.2488 39153TIP3 H227523 1.389 1.667 1.091 0.9105 -0.7696 -0.3466 39154TIP3 OH227524 9.667 1.901 20.079 -0.3461 -0.6096 -0.1630 39154TIP3 H127525 9.646 1.974 20.138 -0.7447 -0.0270 -1.0147 39154TIP3 H227526 9.697 1.832 20.138 2.7834 1.1481 0.5024 39155TIP3 OH227527 3.562 9.734 2.553 -0.1980 -0.1763 0.2043 39155TIP3 H127528 3.582 9.812 2.500 0.0832 -1.4531 -1.6445 39155TIP3 H227529 3.468 9.737 2.566 -0.0623 1.0300 1.1081 39156TIP3 OH227530 4.543 2.014 19.453 -0.2633 0.4120 -0.4423 39156TIP3 H127531 4.609 1.984 19.391 -0.0539 -0.9015 0.3905 39156TIP3 H227532 4.484 1.939 19.464 -0.1545 0.5247 1.1369 39157TIP3 OH227533 9.018 6.751 21.174 -0.0959 0.1331 -0.2196 39157TIP3 H127534 9.064 6.670 21.155 -1.1511 -0.5909 0.2093 39157TIP3 H227535 8.965 6.767 21.095 0.9373 1.0184 -0.7570 39158TIP3 OH227536 6.006 9.010 0.702 -0.1280 -0.2356 -0.4411 39158TIP3 H127537 6.072 8.964 0.650 -1.4163 -0.2961 -2.1060 39158TIP3 H227538 6.000 9.097 0.662 -0.3608 0.1153 0.3319 39159TIP3 OH227539 2.074 7.415 1.808 0.2081 -0.0169 -0.4295 39159TIP3 H127540 2.052 7.439 1.718 -2.6049 1.5688 0.5543 39159TIP3 H227541 2.114 7.494 1.844 -0.8652 0.2120 0.3180 39160TIP3 OH227542 3.871 8.452 20.464 0.5168 -0.9551 -0.3101 39160TIP3 H127543 3.857 8.502 20.384 0.1600 1.4591 1.1524 39160TIP3 H227544 3.932 8.382 20.439 0.2619 -0.4050 -2.6908 39161TIP3 OH227545 8.181 11.137 21.575 -0.3689 0.0834 -0.0539 39161TIP3 H127546 8.267 11.159 21.608 -0.1416 0.3355 -0.7836 39161TIP3 H227547 8.179 11.042 21.572 -1.0875 -0.0420 2.4227 39162TIP3 OH227548 11.092 3.203 21.619 -0.2442 0.1513 -0.0023 39162TIP3 H127549 11.027 3.242 21.561 -0.5362 0.5166 0.5595 39162TIP3 H227550 11.114 3.119 21.578 -0.1052 0.6013 -0.8747 39163TIP3 OH227551 8.365 8.262 19.472 -0.1699 -0.1982 -0.0106 39163TIP3 H127552 8.274 8.293 19.478 0.2333 1.0150 0.0888 39163TIP3 H227553 8.410 8.304 19.545 0.5429 -0.5556 -0.2329 39164TIP3 OH227554 3.479 9.207 20.022 -0.2316 0.4338 -0.3384 39164TIP3 H127555 3.552 9.183 20.079 0.0593 0.4450 -0.7017 39164TIP3 H227556 3.477 9.138 19.956 -0.7457 0.2713 -0.1563 39165TIP3 OH227557 5.120 2.176 19.594 0.1092 0.5438 -0.0831 39165TIP3 H127558 5.084 2.203 19.679 1.5079 1.6466 0.1921 39165TIP3 H227559 5.211 2.155 19.612 0.1487 -0.2279 -1.1367 39166TIP3 OH227560 11.323 8.823 21.743 0.4355 -0.0819 0.1403 39166TIP3 H127561 11.363 8.889 21.799 0.6313 0.5362 -0.7104 39166TIP3 H227562 11.337 8.855 21.654 0.0294 -0.9853 -0.2639 39167TIP3 OH227563 4.669 9.279 20.827 0.4381 -0.4143 -0.1114 39167TIP3 H127564 4.735 9.219 20.793 1.4316 0.5710 0.0370 39167TIP3 H227565 4.719 9.354 20.860 -0.4540 -1.0063 2.9480 39168TIP3 OH227566 2.223 5.543 19.810 0.2399 -0.1223 -0.1642 39168TIP3 H127567 2.129 5.562 19.808 -0.0206 -1.3793 -0.8343 39168TIP3 H227568 2.236 5.495 19.892 0.2253 -0.3138 -0.2744 39169TIP3 OH227569 0.168 7.486 20.123 -0.4632 0.2584 -0.3228 39169TIP3 H127570 0.212 7.424 20.065 1.4017 -0.9580 2.2300 39169TIP3 H227571 0.075 7.464 20.116 -0.1737 -0.5903 -1.9527 39170TIP3 OH227572 5.213 9.721 20.881 -0.2080 0.6469 0.8504 39170TIP3 H127573 5.147 9.717 20.950 -0.7794 2.2695 0.4429 39170TIP3 H227574 5.215 9.814 20.855 0.9087 0.2974 -0.4170 39171TIP3 OH227575 5.578 6.084 21.678 0.6042 -0.4823 -0.5089 39171TIP3 H127576 5.629 6.083 21.759 0.2708 1.3775 -0.2283 39171TIP3 H227577 5.501 6.031 21.697 -0.0866 0.9330 0.8605 39172TIP3 OH227578 9.152 1.939 0.292 0.1407 -0.0157 -0.3205 39172TIP3 H127579 9.205 1.990 0.231 0.3146 1.2890 0.8749 39172TIP3 H227580 9.063 1.947 0.258 0.2090 0.8550 -0.3266 39173TIP3 OH227581 7.129 2.581 20.398 -0.0958 -0.0294 0.5426 39173TIP3 H127582 7.177 2.499 20.387 -0.5775 -0.0738 -2.0353 39173TIP3 H227583 7.041 2.562 20.365 -0.9514 0.9290 2.1200 39174TIP3 OH227584 10.766 8.829 18.654 0.3589 -0.5940 0.4617 39174TIP3 H127585 10.754 8.735 18.641 -1.4578 -0.3953 0.4925 39174TIP3 H227586 10.861 8.841 18.652 0.6031 -2.3256 -0.2083 39175TIP3 OH227587 7.375 5.136 2.632 -0.1889 0.3733 0.3706 39175TIP3 H127588 7.335 5.216 2.598 2.4919 1.9538 0.6423 39175TIP3 H227589 7.463 5.135 2.595 -0.1279 -2.5351 0.3427 39176TIP3 OH227590 0.132 7.758 21.912 -0.3696 0.0459 -0.0362 39176TIP3 H127591 0.049 7.750 21.958 -0.6780 -1.2428 -0.7574 39176TIP3 H227592 0.198 7.738 21.978 -0.7858 -1.4699 -0.0510 39177TIP3 OH227593 8.083 6.496 20.366 0.3437 0.2262 0.0474 39177TIP3 H127594 8.036 6.415 20.344 -0.8926 1.1222 -0.6879 39177TIP3 H227595 8.019 6.550 20.412 0.9230 1.1131 -0.1672 39178TIP3 OH227596 2.291 2.330 0.687 -0.1092 0.2746 -0.6015 39178TIP3 H127597 2.246 2.400 0.735 -0.9131 0.1395 -1.1505 39178TIP3 H227598 2.377 2.324 0.730 0.1330 1.8721 -0.8055 39179TIP3 OH227599 4.952 3.571 0.970 -0.0787 0.0932 -0.4609 39179TIP3 H127600 4.908 3.626 1.035 -0.1151 1.0847 -1.2840 39179TIP3 H227601 4.995 3.634 0.912 2.2372 -0.8256 0.1614 39180TIP3 OH227602 2.812 8.410 18.866 -0.2244 -0.1695 0.0222 39180TIP3 H127603 2.889 8.433 18.918 0.0299 -0.8285 -0.0597 39180TIP3 H227604 2.776 8.495 18.838 1.4581 0.1242 -1.3939 39181TIP3 OH227605 4.334 7.332 22.190 0.0864 0.1359 0.3745 39181TIP3 H127606 4.301 7.338 22.100 4.2452 0.6794 -1.3131 39181TIP3 H227607 4.346 7.239 22.205 -1.8648 -0.0610 0.9694 39182TIP3 OH227608 1.904 10.977 1.026 0.3327 -0.6475 0.2516 39182TIP3 H127609 1.839 11.040 0.995 1.4200 0.1251 -0.5339 39182TIP3 H227610 1.957 10.958 0.949 1.4622 -0.7201 1.0338 39183TIP3 OH227611 3.690 8.158 19.277 0.2128 0.0978 0.0813 39183TIP3 H127612 3.614 8.210 19.301 0.1076 0.1899 -0.4269 39183TIP3 H227613 3.726 8.127 19.360 0.5476 1.3543 0.4129 39184TIP3 OH227614 9.586 8.369 20.568 0.1639 0.6136 -0.1245 39184TIP3 H127615 9.679 8.392 20.578 0.2688 0.8961 -1.4722 39184TIP3 H227616 9.588 8.279 20.534 -0.0480 0.6323 -0.1864 39185TIP3 OH227617 7.030 7.814 20.520 -0.0849 -0.1504 1.1436 39185TIP3 H127618 6.999 7.901 20.544 -2.3979 -1.4614 3.3078 39185TIP3 H227619 7.031 7.814 20.424 1.0537 2.5520 1.0752 39186TIP3 OH227620 5.881 10.434 20.755 -0.0773 0.0624 -0.5585 39186TIP3 H127621 5.840 10.363 20.705 -3.3589 0.4094 1.3406 39186TIP3 H227622 5.846 10.514 20.716 0.2166 0.4577 -0.0259 39187TIP3 OH227623 9.205 7.946 22.135 0.9859 0.2340 -0.3179 39187TIP3 H127624 9.188 7.860 22.173 -0.0410 0.2997 -0.6172 39187TIP3 H227625 9.118 7.981 22.115 1.1505 2.3948 2.1285 39188TIP3 OH227626 9.583 9.493 22.265 0.3390 -0.0529 0.0955 39188TIP3 H127627 9.503 9.472 22.218 0.1616 1.0062 -0.1154 39188TIP3 H227628 9.653 9.480 22.201 0.2456 -0.1356 0.0107 39189TIP3 OH227629 3.886 6.716 21.022 -0.4715 -0.2042 -0.3534 39189TIP3 H127630 3.889 6.710 20.926 -1.5840 -0.6290 -0.3747 39189TIP3 H227631 3.818 6.781 21.039 -0.7187 -0.6021 0.1636 39190TIP3 OH227632 2.390 7.563 0.048 0.1982 0.2218 -0.1426 39190TIP3 H127633 2.349 7.586 -0.035 -0.8501 1.6737 0.7261 39190TIP3 H227634 2.322 7.518 0.097 -0.0560 1.6141 0.8662 39191TIP3 OH227635 3.878 0.654 19.425 0.0470 0.6548 0.3105 39191TIP3 H127636 3.957 0.670 19.477 -0.0727 0.1361 0.6590 39191TIP3 H227637 3.886 0.713 19.350 0.2560 1.3622 0.8798 39192TIP3 OH227638 10.000 3.737 21.891 0.0233 -0.6495 -0.0443 39192TIP3 H127639 10.016 3.747 21.985 -0.7967 -1.6986 0.2246 39192TIP3 H227640 9.969 3.647 21.882 -0.7810 -0.2724 -1.2050 39193TIP3 OH227641 10.428 6.741 21.646 -0.2568 -0.4832 0.0539 39193TIP3 H127642 10.469 6.815 21.601 0.4000 -0.1581 1.1525 39193TIP3 H227643 10.377 6.780 21.717 -0.0123 -1.0663 0.5663 39194TIP3 OH227644 0.800 6.598 22.349 -0.6353 -0.6822 -0.5627 39194TIP3 H127645 0.754 6.570 22.428 0.1720 1.6686 0.8141 39194TIP3 H227646 0.889 6.564 22.360 -0.6235 -0.6846 -0.6623 39195TIP3 OH227647 4.183 4.628 20.374 -0.1179 0.5522 -0.8757 39195TIP3 H127648 4.164 4.552 20.429 1.3235 0.9998 0.3194 39195TIP3 H227649 4.100 4.677 20.372 -0.4736 0.0255 0.1092 39196TIP3 OH227650 3.082 3.026 1.064 -0.2839 0.3238 -0.1814 39196TIP3 H127651 3.109 3.115 1.084 0.2428 0.0541 0.3341 39196TIP3 H227652 3.038 3.033 0.980 0.7476 0.8962 -0.6949 39197TIP3 OH227653 3.689 6.522 21.347 -0.0505 -0.4066 -0.4486 39197TIP3 H127654 3.761 6.458 21.354 -0.9788 -1.4731 -0.3591 39197TIP3 H227655 3.647 6.502 21.263 -0.5949 -0.1792 -0.2374 39198TIP3 OH227656 2.962 9.516 18.677 0.3931 -0.2785 0.0581 39198TIP3 H127657 2.971 9.469 18.760 1.2438 1.3633 0.9558 39198TIP3 H227658 2.923 9.452 18.617 0.7861 -1.8581 1.4036 39199TIP3 OH227659 9.088 0.770 0.438 -0.2136 -0.2970 -0.5700 39199TIP3 H127660 9.118 0.861 0.435 -0.2967 -0.2024 0.7897 39199TIP3 H227661 9.145 0.728 0.502 -0.7367 -0.9904 -0.5504 39200TIP3 OH227662 1.885 0.390 20.459 -0.2782 -0.0561 0.5769 39200TIP3 H127663 1.965 0.338 20.454 -0.8285 -0.8857 0.3157 39200TIP3 H227664 1.859 0.404 20.368 -1.6450 -1.7189 0.6633 39201TIP3 OH227665 3.804 0.782 20.356 -0.1887 -0.2394 0.1131 39201TIP3 H127666 3.738 0.850 20.344 0.0416 0.1465 0.9631 39201TIP3 H227667 3.883 0.818 20.316 0.3031 0.6018 1.7858 39202TIP3 OH227668 2.442 2.068 3.151 -0.6892 -0.0018 0.3814 39202TIP3 H127669 2.358 2.024 3.141 -0.8085 0.1205 0.8491 39202TIP3 H227670 2.484 2.059 3.065 -1.5745 0.7701 -0.1531 39203TIP3 OH227671 3.818 2.005 19.811 -0.2078 -0.0468 0.0471 39203TIP3 H127672 3.802 1.952 19.889 -0.4341 -1.8150 -1.1078 39203TIP3 H227673 3.876 1.951 19.757 -1.7255 0.1456 -1.8964 39204TIP3 OH227674 3.411 1.479 21.723 -0.7102 0.1749 -0.1764 39204TIP3 H127675 3.389 1.423 21.648 -1.7274 0.6325 -0.2259 39204TIP3 H227676 3.457 1.420 21.784 -2.5239 -0.9603 0.1610 39205TIP3 OH227677 4.100 7.400 3.104 0.4689 0.0549 -0.7868 39205TIP3 H127678 4.006 7.391 3.090 0.4226 -0.4973 -0.1616 39205TIP3 H227679 4.141 7.351 3.032 0.2385 -2.7583 0.8641 39206TIP3 OH227680 1.827 4.106 21.615 0.2918 1.0444 0.1442 39206TIP3 H127681 1.855 4.072 21.700 -0.0131 0.9204 0.1992 39206TIP3 H227682 1.738 4.071 21.604 0.8431 -0.1266 -0.8637 39207TIP3 OH227683 4.348 4.221 3.908 0.0444 -0.3751 -0.1883 39207TIP3 H127684 4.348 4.129 3.882 -1.0172 0.1201 -2.1648 39207TIP3 H227685 4.256 4.247 3.900 0.0472 0.4640 1.9642 39208TIP3 OH227686 6.301 10.601 3.386 0.0573 0.1237 0.2827 39208TIP3 H127687 6.285 10.642 3.470 -0.7211 0.7456 -0.1502 39208TIP3 H227688 6.346 10.519 3.407 0.4845 0.5946 1.2435 39209TIP3 OH227689 2.280 2.183 1.708 -0.1236 -0.1093 -0.6046 39209TIP3 H127690 2.316 2.205 1.794 1.7524 -0.8474 -1.1476 39209TIP3 H227691 2.252 2.267 1.672 0.1145 0.3574 0.2667 39210TIP3 OH227692 1.919 5.619 20.465 0.0622 0.0441 -0.4607 39210TIP3 H127693 1.964 5.703 20.467 -1.6357 0.9981 -0.2592 39210TIP3 H227694 1.828 5.641 20.443 -0.9934 -1.4500 1.9799 39211TIP3 OH227695 1.001 8.080 22.313 -0.1002 0.2352 -0.3768 39211TIP3 H127696 0.963 8.014 22.370 -0.2057 0.4655 -0.1786 39211TIP3 H227697 1.062 8.031 22.257 -1.3057 -0.2780 -1.2838 39212TIP3 OH227698 1.413 5.140 2.515 -0.2363 0.3569 0.0018 39212TIP3 H127699 1.459 5.223 2.531 1.2615 -0.4608 0.0473 39212TIP3 H227700 1.351 5.161 2.445 -0.8812 1.8512 0.9464 39213TIP3 OH227701 1.589 9.405 0.257 -0.2530 0.1305 0.0862 39213TIP3 H127702 1.617 9.314 0.246 -1.3955 -0.1990 -0.1436 39213TIP3 H227703 1.501 9.400 0.293 0.2060 1.1670 1.4475 39214TIP3 OH227704 8.781 11.240 20.229 0.0171 0.3383 0.2322 39214TIP3 H127705 8.820 11.243 20.141 0.7383 -0.6887 0.5033 39214TIP3 H227706 8.750 11.329 20.244 -1.8653 0.1565 -1.8426 39215TIP3 OH227707 2.261 1.516 21.561 -0.1102 -0.1582 -0.1878 39215TIP3 H127708 2.234 1.593 21.612 -0.8177 -1.8579 2.2201 39215TIP3 H227709 2.243 1.540 21.470 0.1416 2.6627 0.4118 39216TIP3 OH227710 10.068 2.068 21.459 0.4790 -0.4756 -0.1064 39216TIP3 H127711 9.984 2.103 21.490 1.1295 0.9288 0.1255 39216TIP3 H227712 10.131 2.095 21.525 1.1432 -1.4682 -0.3177 39217TIP3 OH227713 2.405 5.177 22.269 -0.2572 0.8358 0.1875 39217TIP3 H127714 2.417 5.266 22.237 -2.1015 2.1809 2.8235 39217TIP3 H227715 2.319 5.151 22.237 0.7395 -0.5672 -1.5512 39218TIP3 OH227716 2.810 4.031 20.871 0.0039 -0.0983 -0.7663 39218TIP3 H127717 2.722 4.069 20.877 -0.2145 -0.6238 -0.5607 39218TIP3 H227718 2.850 4.075 20.796 -0.6292 -0.2502 -1.1972 39219TIP3 OH227719 3.081 6.424 2.318 0.0974 -0.7177 -0.2010 39219TIP3 H127720 3.094 6.496 2.257 -0.3669 -0.3309 0.1418 39219TIP3 H227721 3.064 6.467 2.402 -0.0058 -1.2295 0.0442 39220TIP3 OH227722 5.220 6.642 3.511 0.0997 -0.3093 -0.0344 39220TIP3 H127723 5.218 6.677 3.422 -1.6815 -1.3050 -0.4400 39220TIP3 H227724 5.149 6.689 3.556 0.0312 -0.8491 0.4282 39221TIP3 OH227725 3.698 3.856 2.279 0.4360 -0.1574 -0.0101 39221TIP3 H127726 3.656 3.781 2.235 -1.9540 1.8655 -1.4934 39221TIP3 H227727 3.747 3.900 2.209 0.1426 0.7475 0.3441 39222TIP3 OH227728 1.500 7.892 1.771 -0.0666 0.1359 -0.6599 39222TIP3 H127729 1.476 7.836 1.698 0.7284 1.7482 -2.2376 39222TIP3 H227730 1.577 7.851 1.809 -0.2180 -0.4763 -1.0120 39223TIP3 OH227731 2.093 6.606 21.296 0.1252 0.0375 -0.5005 39223TIP3 H127732 2.057 6.521 21.271 0.2898 -0.0688 -0.3758 39223TIP3 H227733 2.158 6.586 21.363 -0.3745 0.3270 0.0775 39224TIP3 OH227734 1.848 2.399 20.829 -0.0090 0.4655 0.0718 39224TIP3 H127735 1.865 2.432 20.918 -0.1697 -0.0164 0.2867 39224TIP3 H227736 1.754 2.410 20.817 0.0195 0.5700 -0.0579 39225TIP3 OH227737 2.956 5.052 0.697 0.0588 -0.1037 0.1601 39225TIP3 H127738 2.861 5.045 0.690 0.2579 -2.0219 -1.4959 39225TIP3 H227739 2.977 5.008 0.780 -0.3377 -2.3143 -0.8357 39226TIP3 OH227740 5.070 2.747 18.781 -0.0102 0.1260 0.4471 39226TIP3 H127741 5.138 2.686 18.752 -0.5221 -0.0603 -0.3650 39226TIP3 H227742 5.119 2.825 18.809 0.5129 0.2934 -0.8546 39227TIP3 OH227743 3.128 7.610 0.676 -0.1033 0.0987 -0.2541 39227TIP3 H127744 3.131 7.515 0.685 -1.2106 0.0552 -0.2155 39227TIP3 H227745 3.042 7.628 0.638 0.2340 1.0592 -0.5896 39228TIP3 OH227746 6.761 8.614 20.853 0.4562 -0.4578 -1.0683 39228TIP3 H127747 6.746 8.693 20.906 1.5260 -1.7559 1.3084 39228TIP3 H227748 6.687 8.612 20.792 -2.0476 0.0739 1.7327 39229TIP3 OH227749 9.444 5.965 3.058 0.2080 0.4518 -0.5044 39229TIP3 H127750 9.425 5.998 3.145 3.7168 -0.1941 0.6346 39229TIP3 H227751 9.375 6.002 3.003 -1.3132 2.0170 2.2502 39230TIP3 OH227752 9.495 1.925 18.649 0.3330 0.0967 0.2680 39230TIP3 H127753 9.440 1.912 18.572 -0.5807 -1.3081 1.1211 39230TIP3 H227754 9.529 1.838 18.670 -0.0841 0.3089 1.9254 39231TIP3 OH227755 3.553 8.180 19.699 -0.0546 0.6803 0.0056 39231TIP3 H127756 3.613 8.212 19.632 -0.6923 1.6811 -0.0992 39231TIP3 H227757 3.468 8.216 19.675 -0.8773 -1.3059 -0.2570 39232TIP3 OH227758 2.120 0.643 20.230 0.2677 -0.5109 0.1357 39232TIP3 H127759 2.049 0.655 20.168 -0.2212 0.8226 0.9121 39232TIP3 H227760 2.196 0.685 20.188 -0.0510 0.3543 0.4080 39233TIP3 OH227761 11.295 0.456 21.878 -0.0569 -0.1677 0.0302 39233TIP3 H127762 11.285 0.364 21.853 -0.2828 0.0070 -0.5421 39233TIP3 H227763 11.380 0.481 21.845 -0.1562 -0.0653 -0.1468 39234TIP3 OH227764 6.594 8.796 1.351 -0.0676 -0.1200 -0.3564 39234TIP3 H127765 6.515 8.823 1.398 0.3086 -0.8936 0.7553 39234TIP3 H227766 6.566 8.722 1.297 -0.2345 0.0106 -0.4507 39235TIP3 OH227767 10.409 7.275 0.498 -0.0630 -0.0096 0.2341 39235TIP3 H127768 10.502 7.261 0.516 -0.1495 -1.7143 -0.4661 39235TIP3 H227769 10.392 7.365 0.526 1.5578 -0.0055 1.2989 39236TIP3 OH227770 2.798 4.111 20.133 -0.3340 -0.0745 0.6762 39236TIP3 H127771 2.815 4.193 20.086 -1.0997 -0.1446 0.2582 39236TIP3 H227772 2.702 4.108 20.141 -0.4480 -1.6507 -0.6539 39237TIP3 OH227773 11.049 1.695 2.404 0.0495 -0.3569 -0.5066 39237TIP3 H127774 10.986 1.688 2.332 -0.7495 0.9397 0.0356 39237TIP3 H227775 11.099 1.613 2.401 -0.4502 -0.6229 -2.0758 39238TIP3 OH227776 3.232 9.167 20.522 -0.3109 0.2492 0.0631 39238TIP3 H127777 3.274 9.132 20.601 0.0183 0.1773 -0.1407 39238TIP3 H227778 3.247 9.262 20.527 1.0579 0.1080 -0.6634 39239TIP3 OH227779 11.029 6.061 2.229 -0.1560 -0.0788 -0.6257 39239TIP3 H127780 11.119 6.038 2.205 0.0770 1.0034 -0.8551 39239TIP3 H227781 11.025 6.048 2.323 0.5965 0.9387 -0.4294 39240TIP3 OH227782 10.338 1.188 19.388 0.5000 0.2808 -0.0775 39240TIP3 H127783 10.377 1.271 19.361 0.8765 -0.4854 -2.0122 39240TIP3 H227784 10.252 1.185 19.346 -0.1974 0.3699 1.2789 39241TIP3 OH227785 0.955 2.445 19.060 -0.1729 -0.0404 -0.1131 39241TIP3 H127786 0.984 2.369 19.009 -1.2450 0.2782 -1.2440 39241TIP3 H227787 1.034 2.498 19.071 -0.0950 0.4180 -2.4282 39242TIP3 OH227788 7.796 7.880 3.036 0.0253 0.3744 -0.4339 39242TIP3 H127789 7.805 7.923 3.122 1.8451 -0.4954 -0.1364 39242TIP3 H227790 7.825 7.947 2.974 -0.2366 0.6441 -0.2684 39243TIP3 OH227791 3.602 2.641 0.149 0.2039 0.4937 -0.2653 39243TIP3 H127792 3.578 2.730 0.175 -0.1039 -0.0570 1.4914 39243TIP3 H227793 3.522 2.603 0.114 0.5063 1.1003 -1.6818 39244TIP3 OH227794 8.277 1.667 19.402 -0.0127 -0.1773 0.4834 39244TIP3 H127795 8.337 1.690 19.331 0.4556 0.9938 1.2407 39244TIP3 H227796 8.201 1.630 19.358 -0.6627 2.5074 -0.8009 39245TIP3 OH227797 0.679 1.626 0.050 0.5750 0.0141 -0.1319 39245TIP3 H127798 0.605 1.681 0.076 -0.6401 -1.7606 0.3654 39245TIP3 H227799 0.705 1.581 0.130 0.8836 -0.8757 -0.7199 39246TIP3 OH227800 2.949 1.219 19.151 0.2964 -0.7710 -0.0097 39246TIP3 H127801 3.001 1.222 19.231 0.3394 0.4253 -0.0595 39246TIP3 H227802 3.011 1.237 19.081 0.0077 -0.3164 -0.1583 39247TIP3 OH227803 8.830 1.703 19.853 -0.2465 0.1036 0.2247 39247TIP3 H127804 8.793 1.645 19.785 0.3788 -0.5970 0.4669 39247TIP3 H227805 8.843 1.786 19.808 -0.5341 -0.1329 -0.3170 39248TIP3 OH227806 1.463 0.101 22.258 0.4152 -0.3334 -0.0991 39248TIP3 H127807 1.544 0.152 22.251 0.0982 0.2169 0.0961 39248TIP3 H227808 1.449 0.091 22.352 1.6502 -2.7376 -0.1231 39249TIP3 OH227809 9.334 0.657 0.560 -0.5348 -0.5280 -0.5383 39249TIP3 H127810 9.382 0.715 0.500 -1.7495 1.3902 0.2286 39249TIP3 H227811 9.363 0.569 0.537 1.1564 0.3476 -2.0071 39250TIP3 OH227812 6.231 1.457 3.253 -0.3764 -0.1011 -0.5044 39250TIP3 H127813 6.251 1.546 3.283 -0.2579 -0.4509 0.4964 39250TIP3 H227814 6.301 1.437 3.191 -0.1199 0.3180 -0.3594 39251TIP3 OH227815 3.532 4.031 20.753 0.3759 -0.3869 -0.4619 39251TIP3 H127816 3.486 3.960 20.708 -2.6458 -1.0904 3.2226 39251TIP3 H227817 3.483 4.110 20.732 -1.0760 -0.7250 1.3555 39252TIP3 OH227818 5.578 11.370 2.976 0.0411 0.4696 -0.1918 39252TIP3 H127819 5.522 11.446 2.990 -0.5006 0.2214 -0.9745 39252TIP3 H227820 5.539 11.324 2.902 1.0544 0.0752 -0.5037 39253TIP3 OH227821 9.114 8.032 1.399 0.9218 0.3990 0.4726 39253TIP3 H127822 9.126 8.011 1.306 -0.5833 1.0589 0.0986 39253TIP3 H227823 9.082 7.950 1.438 2.6384 -0.2121 0.6755 39254TIP3 OH227824 9.527 6.361 19.642 0.2643 -0.1652 -0.0785 39254TIP3 H127825 9.552 6.453 19.652 -1.4313 0.2661 0.5590 39254TIP3 H227826 9.601 6.312 19.676 1.9610 0.8803 -2.0390 39255TIP3 OH227827 11.525 11.025 20.757 0.1533 -0.6106 -0.1990 39255TIP3 H127828 11.455 11.014 20.693 -1.2777 -1.6313 1.4687 39255TIP3 H227829 11.605 11.034 20.704 -1.1641 0.2520 -2.1348 39256TIP3 OH227830 2.366 7.262 4.187 -0.1074 -0.2995 0.1185 39256TIP3 H127831 2.366 7.198 4.116 -1.0808 0.3015 -0.4589 39256TIP3 H227832 2.294 7.322 4.165 0.7325 0.9640 0.6641 39257TIP3 OH227833 9.961 0.717 3.746 0.3506 -0.2632 -0.2386 39257TIP3 H127834 10.045 0.746 3.713 0.7352 0.6590 1.4626 39257TIP3 H227835 9.901 0.730 3.673 1.2276 1.3391 -0.7224 39258TIP3 OH227836 9.131 10.351 20.322 0.1857 0.2197 -0.2323 39258TIP3 H127837 9.077 10.297 20.379 2.1906 0.5440 2.1517 39258TIP3 H227838 9.079 10.429 20.305 0.5255 1.4810 3.6848 39259TIP3 OH227839 6.039 7.328 20.781 -0.7123 0.2253 -0.4306 39259TIP3 H127840 6.111 7.265 20.791 -0.3038 0.3590 -2.1248 39259TIP3 H227841 6.017 7.323 20.688 -3.2832 -0.1918 0.1386 39260TIP3 OH227842 7.832 10.567 21.300 0.2370 0.5071 0.6788 39260TIP3 H127843 7.835 10.604 21.212 -3.1232 1.3974 0.7977 39260TIP3 H227844 7.855 10.475 21.289 1.6686 0.9928 -0.7781 39261TIP3 OH227845 -0.009 2.421 21.924 -0.8436 0.9549 0.4638 39261TIP3 H127846 0.033 2.387 22.003 -0.9694 0.5318 0.3525 39261TIP3 H227847 0.031 2.507 21.911 -0.8494 1.0408 1.0081 39262TIP3 OH227848 4.032 11.565 0.201 0.2931 -0.2328 -0.7126 39262TIP3 H127849 4.091 11.640 0.201 0.7120 -0.5404 -2.1939 39262TIP3 H227850 4.070 11.505 0.266 0.0343 0.7417 0.3697 39263TIP3 OH227851 10.374 0.692 1.412 0.1039 0.3614 -0.7754 39263TIP3 H127852 10.387 0.719 1.321 1.7071 0.6100 -0.5112 39263TIP3 H227853 10.337 0.768 1.456 0.4212 0.6354 -0.9805 39264TIP3 OH227854 4.897 8.383 0.464 -0.4360 -0.3982 -0.2491 39264TIP3 H127855 4.871 8.475 0.464 -1.3403 -0.6110 -1.9649 39264TIP3 H227856 4.937 8.369 0.550 -1.9131 1.1411 0.7555 39265TIP3 OH227857 11.245 6.661 1.787 0.2011 -0.2529 0.1345 39265TIP3 H127858 11.207 6.580 1.821 0.3189 0.0140 0.9322 39265TIP3 H227859 11.170 6.713 1.759 0.0392 -0.1650 0.7108 39266TIP3 OH227860 10.998 0.923 19.522 0.6720 0.4267 -0.2544 39266TIP3 H127861 11.081 0.893 19.484 0.5446 1.5749 -1.4910 39266TIP3 H227862 11.023 0.964 19.605 1.3964 1.1477 -0.8180 39267TIP3 OH227863 6.732 9.645 0.018 0.0824 0.3719 0.1767 39267TIP3 H127864 6.749 9.739 0.011 -0.1747 0.6473 2.5115 39267TIP3 H227865 6.670 9.637 0.090 -0.1237 -1.5839 -0.1645 39268TIP3 OH227866 1.242 8.280 3.531 0.2676 0.0976 0.3508 39268TIP3 H127867 1.147 8.291 3.535 -0.1493 -1.9610 -1.6805 39268TIP3 H227868 1.268 8.261 3.621 -1.0431 1.7212 1.1259 39269TIP3 OH227869 6.930 8.902 21.825 0.1122 -0.0094 -0.2423 39269TIP3 H127870 7.007 8.958 21.820 0.5002 -0.3172 1.5292 39269TIP3 H227871 6.864 8.946 21.771 0.1081 2.6581 1.7371 39270TIP3 OH227872 11.542 7.231 1.710 0.3741 0.9595 -0.2675 39270TIP3 H127873 11.602 7.295 1.748 -1.1051 1.6734 0.9685 39270TIP3 H227874 11.512 7.272 1.628 0.3525 1.3255 -0.0802 39271TIP3 OH227875 6.629 9.324 1.781 0.6651 0.6234 0.4610 39271TIP3 H127876 6.692 9.338 1.852 1.5919 0.1057 -0.2360 39271TIP3 H227877 6.664 9.375 1.708 0.1541 0.4935 0.1189 39272TIP3 OH227878 4.925 3.764 3.966 0.1899 -0.5674 -0.5922 39272TIP3 H127879 4.846 3.738 4.013 -0.9197 1.1882 -1.3954 39272TIP3 H227880 4.970 3.823 4.027 -0.1250 -0.0229 -0.8852 39273TIP3 OH227881 5.670 6.211 1.005 0.0041 -0.3039 0.2913 39273TIP3 H127882 5.693 6.118 1.006 -1.2050 -0.6214 1.1945 39273TIP3 H227883 5.588 6.216 1.056 -1.3847 0.8752 -1.8924 39274TIP3 OH227884 0.333 4.948 22.105 0.6467 -0.0317 0.1501 39274TIP3 H127885 0.417 4.918 22.139 0.4292 0.6307 1.3268 39274TIP3 H227886 0.353 4.984 22.019 1.5133 -0.1928 0.2805 39275TIP3 OH227887 11.478 1.990 21.244 -0.2204 -0.4878 0.3007 39275TIP3 H127888 11.392 2.004 21.283 -0.8301 -1.5324 -0.6019 39275TIP3 H227889 11.468 1.911 21.191 0.7925 0.3888 -1.2974 39276TIP3 OH227890 6.925 4.373 2.381 0.4490 -0.0487 -0.1018 39276TIP3 H127891 7.004 4.320 2.391 -0.3615 -1.2974 -0.0672 39276TIP3 H227892 6.897 4.390 2.471 1.1509 1.1735 -0.0898 39277TIP3 OH227893 10.706 6.066 2.188 0.4023 -0.2705 -0.5567 39277TIP3 H127894 10.761 6.085 2.264 -1.2538 3.4804 -0.0493 39277TIP3 H227895 10.647 6.142 2.182 -0.5446 -1.1063 -4.7113 39278TIP3 OH227896 8.936 7.915 0.922 0.8476 -0.0495 0.2487 39278TIP3 H127897 8.960 7.824 0.904 0.7793 -0.0749 0.2877 39278TIP3 H227898 8.927 7.954 0.835 -2.9242 -1.0497 0.0068 39279TIP3 OH227899 1.176 10.681 0.420 -0.5862 -0.2722 0.4653 39279TIP3 H127900 1.141 10.592 0.424 -0.6126 -0.2307 1.5168 39279TIP3 H227901 1.271 10.669 0.414 -0.6755 -0.3722 -1.2197 39280TIP3 OH227902 6.426 9.761 0.400 -0.0659 -0.2338 -0.9460 39280TIP3 H127903 6.336 9.762 0.432 -0.0806 0.9466 -0.9686 39280TIP3 H227904 6.465 9.683 0.439 -1.0230 -0.6222 -0.7423 39281TIP3 OH227905 4.251 6.821 22.105 0.2105 -0.2672 -0.0784 39281TIP3 H127906 4.182 6.874 22.065 -1.2201 -1.6027 0.5288 39281TIP3 H227907 4.303 6.789 22.031 -0.3446 0.0419 -0.6107 39282TIP3 OH227908 1.784 11.546 18.928 0.3295 -0.4797 0.0868 39282TIP3 H127909 1.758 11.635 18.905 -0.5565 -1.0749 -1.3699 39282TIP3 H227910 1.702 11.504 18.954 0.5830 -1.1320 -0.1621 39283TIP3 OH227911 3.440 11.037 21.321 -0.0125 -0.1740 0.4217 39283TIP3 H127912 3.507 11.072 21.379 -0.2648 0.0540 0.5809 39283TIP3 H227913 3.394 11.114 21.288 -0.4929 -0.3488 0.6774 39284TIP3 OH227914 11.509 10.316 20.892 -0.1712 -0.5172 -0.3373 39284TIP3 H127915 11.451 10.391 20.879 -0.3940 -0.5397 0.5042 39284TIP3 H227916 11.596 10.349 20.871 -0.5187 -0.5898 -2.0126 39285TIP3 OH227917 10.901 8.116 1.488 -0.2439 0.3843 0.1712 39285TIP3 H127918 10.931 8.109 1.397 1.1075 -0.9947 0.7009 39285TIP3 H227919 10.929 8.204 1.515 0.9363 0.1363 -0.1938 39286TIP3 OH227920 2.369 4.606 21.398 -0.4626 -0.5667 0.1674 39286TIP3 H127921 2.292 4.661 21.381 -0.1494 0.6928 2.3820 39286TIP3 H227922 2.387 4.619 21.491 2.6423 -0.5760 -0.3333 39287TIP3 OH227923 0.942 2.380 1.088 0.2038 -0.2705 -0.4650 39287TIP3 H127924 0.953 2.412 1.177 1.0925 -2.0107 0.1082 39287TIP3 H227925 0.848 2.383 1.073 0.2391 2.9850 -0.6909 39288TIP3 OH227926 6.956 6.261 18.937 0.4837 0.3307 0.0919 39288TIP3 H127927 6.972 6.275 19.030 -0.5951 -1.5546 0.6197 39288TIP3 H227928 7.009 6.185 18.914 -0.6887 -0.3853 -0.3421 39289TIP3 OH227929 1.216 3.379 19.097 0.5609 0.5171 -0.5924 39289TIP3 H127930 1.157 3.346 19.165 -0.4602 0.6360 -1.4043 39289TIP3 H227931 1.160 3.432 19.040 1.8156 2.2149 -0.3307 39290TIP3 OH227932 4.562 4.241 0.287 0.1372 -0.1844 0.2226 39290TIP3 H127933 4.581 4.185 0.212 -2.3395 1.7683 -2.0404 39290TIP3 H227934 4.646 4.282 0.308 1.0728 -1.4562 -0.8360 39291TIP3 OH227935 4.156 11.349 21.373 -0.0931 -0.6415 0.1313 39291TIP3 H127936 4.096 11.360 21.299 -0.9423 0.0812 0.9064 39291TIP3 H227937 4.204 11.269 21.353 2.2600 1.3209 -2.9862 39292TIP3 OH227938 1.751 2.031 20.515 -0.9764 -0.4663 0.2953 39292TIP3 H127939 1.656 2.037 20.514 -0.9738 0.4706 1.8917 39292TIP3 H227940 1.774 2.027 20.608 0.6222 1.5844 0.0730 39293TIP3 OH227941 1.652 10.490 0.100 -0.2824 -0.7418 0.6813 39293TIP3 H127942 1.659 10.397 0.078 -0.4858 -0.5448 -0.2491 39293TIP3 H227943 1.679 10.495 0.192 -0.2866 -1.7194 0.7430 39294TIP3 OH227944 3.764 3.814 22.499 0.1864 -0.0650 0.7670 39294TIP3 H127945 3.849 3.844 22.465 -0.8370 0.7664 -1.2887 39294TIP3 H227946 3.712 3.894 22.507 -1.4400 -0.7918 -1.2988 39295TIP3 OH227947 8.348 7.887 20.258 -0.2539 -0.3163 0.3077 39295TIP3 H127948 8.359 7.880 20.163 -0.4016 1.7042 0.1104 39295TIP3 H227949 8.258 7.858 20.274 -0.6427 0.5263 -0.3264 39296TIP3 OH227950 6.238 7.507 1.067 0.4513 0.0181 -0.7199 39296TIP3 H127951 6.144 7.517 1.054 0.3079 -2.5266 -2.4877 39296TIP3 H227952 6.275 7.590 1.036 -1.1314 0.7274 -0.8281 39297TIP3 OH227953 1.855 6.272 20.650 -0.6258 0.6372 -0.1756 39297TIP3 H127954 1.853 6.301 20.742 -0.5590 2.7609 -0.7988 39297TIP3 H227955 1.763 6.258 20.628 -0.5867 -0.7844 0.4465 39298TIP3 OH227956 9.607 1.000 1.960 -0.4335 0.1159 -0.2376 39298TIP3 H127957 9.656 1.058 2.018 -1.0536 1.0766 -0.6476 39298TIP3 H227958 9.655 1.002 1.877 -0.0078 -0.6153 -0.0270 39299TIP3 OH227959 0.802 6.383 1.211 -0.0578 -0.0591 0.3382 39299TIP3 H127960 0.844 6.429 1.284 -0.9896 -0.3355 1.0610 39299TIP3 H227961 0.804 6.291 1.237 0.1574 -0.2326 -0.2787 39300TIP3 OH227962 3.428 9.683 19.235 -0.3051 -0.0925 -0.3991 39300TIP3 H127963 3.445 9.671 19.141 0.9637 0.1526 -0.2199 39300TIP3 H227964 3.416 9.777 19.245 0.0087 -0.0662 -0.2529 39301TIP3 OH227965 6.482 6.503 3.212 -0.1664 -0.3132 -0.7192 39301TIP3 H127966 6.520 6.444 3.147 -0.5118 -1.5857 0.1955 39301TIP3 H227967 6.474 6.450 3.291 2.2141 1.7150 1.0556 39302TIP3 OH227968 9.014 5.346 20.056 0.2395 -0.5150 -0.6705 39302TIP3 H127969 9.013 5.433 20.017 -0.4229 0.1932 0.8651 39302TIP3 H227970 9.059 5.358 20.140 0.2132 -1.6780 -0.4730 39303TIP3 OH227971 7.900 9.217 18.287 -0.0999 -0.4840 -0.8605 39303TIP3 H127972 7.899 9.299 18.337 -2.3326 -1.6370 1.2508 39303TIP3 H227973 7.820 9.221 18.234 0.1362 -0.9985 -1.2534 39304TIP3 OH227974 4.787 6.352 0.624 0.4998 0.6460 0.1156 39304TIP3 H127975 4.781 6.270 0.575 0.5861 0.4942 0.3596 39304TIP3 H227976 4.701 6.360 0.666 0.9948 -0.0903 1.3155 39305TIP3 OH227977 4.635 3.882 19.971 -0.6456 -0.0359 0.3435 39305TIP3 H127978 4.574 3.909 20.039 -2.0434 -0.3609 -0.7157 39305TIP3 H227979 4.605 3.927 19.892 1.8421 1.5144 0.2016 39306TIP3 OH227980 4.988 8.813 20.147 0.1614 0.1485 0.1204 39306TIP3 H127981 4.936 8.826 20.226 -1.2594 1.6802 -0.9916 39306TIP3 H227982 4.967 8.724 20.118 -0.7194 0.2301 0.4818 39307TIP3 OH227983 6.238 0.433 20.593 -0.3968 -0.4432 -0.1752 39307TIP3 H127984 6.314 0.489 20.612 -0.8678 0.6791 -1.4081 39307TIP3 H227985 6.253 0.354 20.644 0.9778 0.2643 0.5835 39308TIP3 OH227986 1.430 1.267 21.818 0.6721 0.5213 -0.1595 39308TIP3 H127987 1.517 1.297 21.846 0.5673 -0.7336 1.7307 39308TIP3 H227988 1.372 1.294 21.889 -0.3761 0.7123 -1.0698 39309TIP3 OH227989 4.716 7.496 1.147 0.0485 0.0331 0.1822 39309TIP3 H127990 4.663 7.455 1.079 -0.6800 -0.6988 1.1851 39309TIP3 H227991 4.695 7.589 1.140 -0.4628 -0.1062 -0.2129 39310TIP3 OH227992 8.953 5.777 22.132 -0.5080 -0.1514 -0.2550 39310TIP3 H127993 8.870 5.804 22.171 0.1963 0.7070 0.7278 39310TIP3 H227994 8.930 5.744 22.045 -2.1226 -1.9712 0.7909 39311TIP3 OH227995 10.327 5.773 21.148 0.0610 0.1435 -0.0207 39311TIP3 H127996 10.421 5.788 21.146 0.1173 -0.0798 -2.1282 39311TIP3 H227997 10.296 5.819 21.225 1.9806 -0.3971 1.1328 39312TIP3 OH227998 2.822 11.250 19.354 0.1924 -0.0051 -0.4315 39312TIP3 H127999 2.803 11.171 19.304 -1.2822 -0.6140 0.9922 39312TIP3 H228000 2.876 11.219 19.427 0.7530 0.5455 -0.6055 39313TIP3 OH228001 3.586 0.396 2.641 -0.1151 -0.4751 0.6348 39313TIP3 H128002 3.614 0.335 2.710 0.5169 -1.0770 -0.1354 39313TIP3 H228003 3.581 0.481 2.685 -2.1919 -1.2267 2.0489 39314TIP3 OH228004 4.498 9.125 3.567 0.4219 -0.7903 -0.6026 39314TIP3 H128005 4.495 9.206 3.617 -1.1761 -1.1894 0.0365 39314TIP3 H228006 4.581 9.084 3.591 0.5639 -0.0461 0.2183 39315TIP3 OH228007 9.411 6.458 20.339 0.5752 -0.1188 1.0580 39315TIP3 H128008 9.504 6.476 20.354 0.4825 -0.5792 2.3736 39315TIP3 H228009 9.400 6.462 20.244 1.8438 0.3722 0.9143 39316TIP3 OH228010 6.928 6.819 1.956 -0.1512 0.2166 0.0681 39316TIP3 H128011 6.890 6.875 1.888 -1.3194 -0.2343 0.3228 39316TIP3 H228012 6.960 6.880 2.022 0.6914 0.6502 -0.7116 39317TIP3 OH228013 1.098 2.199 3.329 0.0048 0.4073 -0.7583 39317TIP3 H128014 1.023 2.252 3.356 0.2847 0.1663 0.5178 39317TIP3 H228015 1.157 2.199 3.404 -0.7152 -3.0543 -0.0290 39318TIP3 OH228016 9.857 5.828 3.285 0.1123 0.2635 -0.5574 39318TIP3 H128017 9.887 5.839 3.376 -0.7651 2.4251 -0.4589 39318TIP3 H228018 9.909 5.755 3.251 1.2922 0.1491 1.3315 39319TIP3 OH228019 5.996 10.381 19.806 -0.4707 -0.0049 0.2785 39319TIP3 H128020 6.071 10.438 19.823 0.5415 -1.2584 0.2083 39319TIP3 H228021 6.035 10.299 19.776 -1.8400 -0.9875 1.0648 39320TIP3 OH228022 3.335 9.399 20.318 0.0256 0.0857 0.4629 39320TIP3 H128023 3.301 9.379 20.231 1.5319 -1.6942 0.2345 39320TIP3 H228024 3.419 9.441 20.301 -0.3242 1.0734 1.0716 39321TIP3 OH228025 5.348 7.332 2.506 -0.0711 -0.8674 -0.6793 39321TIP3 H128026 5.410 7.404 2.489 -0.2786 -0.5660 -0.1909 39321TIP3 H228027 5.383 7.289 2.584 -1.2222 0.1879 0.4696 39322TIP3 OH228028 0.152 4.659 21.414 -0.0226 0.2929 -0.1682 39322TIP3 H128029 0.227 4.602 21.432 -0.6532 -0.0552 1.5350 39322TIP3 H228030 0.137 4.650 21.320 1.5867 -0.2198 -0.4035 39323TIP3 OH228031 10.973 9.746 1.472 -0.5794 0.1990 -0.3904 39323TIP3 H128032 11.038 9.677 1.483 -0.3312 0.3090 -1.1036 39323TIP3 H228033 11.001 9.793 1.394 -0.6097 1.2670 0.2255 39324TIP3 OH228034 6.740 7.854 1.896 -0.4000 -0.2216 -0.2930 39324TIP3 H128035 6.650 7.822 1.886 -0.9500 0.6732 1.4905 39324TIP3 H228036 6.792 7.774 1.904 -1.1670 -0.7325 -0.2702 39325TIP3 OH228037 10.407 10.300 2.083 -0.3073 0.0762 -0.0913 39325TIP3 H128038 10.374 10.210 2.084 0.4074 -0.2212 -1.3374 39325TIP3 H228039 10.377 10.338 2.166 0.0376 -1.5424 0.8085 39326TIP3 OH228040 7.628 5.279 3.007 -0.3715 0.6050 -0.6999 39326TIP3 H128041 7.595 5.360 3.046 -0.5654 0.1184 0.1847 39326TIP3 H228042 7.722 5.292 3.001 -0.0651 0.0308 1.6673 39327TIP3 OH228043 3.975 7.892 20.772 0.0292 -0.1438 -0.0338 39327TIP3 H128044 3.957 7.986 20.779 -0.4254 -0.3004 1.0716 39327TIP3 H228045 4.051 7.887 20.713 0.6154 0.9809 0.5827 39328TIP3 OH228046 1.315 7.878 2.341 0.6657 -0.4810 -0.6720 39328TIP3 H128047 1.304 7.790 2.379 2.8972 -1.2777 -1.6789 39328TIP3 H228048 1.383 7.866 2.275 1.2558 2.0938 -0.6107 39329TIP3 OH228049 3.859 0.066 20.251 -0.2486 -0.1187 -0.6740 39329TIP3 H128050 3.875 0.084 20.343 1.0546 0.4870 -0.9932 39329TIP3 H228051 3.770 0.030 20.248 -0.8176 1.0673 0.6637 39330TIP3 OH228052 4.289 1.906 19.037 -0.2974 -0.1287 -0.1443 39330TIP3 H128053 4.213 1.933 18.984 -0.9077 0.6910 1.0990 39330TIP3 H228054 4.318 1.825 18.996 -2.5830 -1.1266 0.0309 39331TIP3 OH228055 4.782 0.454 0.049 -0.1858 -0.2946 0.1229 39331TIP3 H128056 4.791 0.545 0.023 -3.2335 0.2670 0.6777 39331TIP3 H228057 4.858 0.438 0.106 0.0625 2.1177 0.5851 39332TIP3 OH228058 3.574 6.272 19.840 -0.1239 -0.0821 -0.0522 39332TIP3 H128059 3.665 6.242 19.831 -0.1856 -0.1916 -0.3097 39332TIP3 H228060 3.548 6.242 19.927 -0.6990 -2.1754 -0.9001 39333TIP3 OH228061 5.284 9.931 21.076 -0.2102 0.6912 0.0666 39333TIP3 H128062 5.190 9.926 21.096 -0.6976 -2.0281 -2.3628 39333TIP3 H228063 5.323 9.862 21.129 -0.4290 -1.5351 -2.4743 39334TIP3 OH228064 10.406 8.936 3.400 -0.1452 0.0200 0.6639 39334TIP3 H128065 10.353 8.996 3.452 -0.9024 0.2965 -0.3981 39334TIP3 H228066 10.431 8.866 3.461 -0.5858 0.5867 1.5085 39335TIP3 OH228067 1.295 0.077 2.464 0.8343 0.5393 0.3978 39335TIP3 H128068 1.282 -0.015 2.440 -1.5531 0.8998 0.1094 39335TIP3 H228069 1.299 0.123 2.381 0.9822 0.8211 0.5602 39336TIP3 OH228070 6.990 11.204 20.946 0.3558 0.2468 0.2947 39336TIP3 H128071 6.967 11.196 21.039 1.5538 0.3205 0.6079 39336TIP3 H228072 6.906 11.199 20.901 -0.3450 1.1270 1.4358 39337TIP3 OH228073 10.044 2.736 2.883 0.5888 0.2821 0.2441 39337TIP3 H128074 9.960 2.692 2.896 -0.2849 1.7852 -0.0551 39337TIP3 H228075 10.065 2.721 2.791 1.1502 -0.8897 0.5413 39338TIP3 OH228076 9.119 6.697 20.198 -0.3267 0.3291 0.2230 39338TIP3 H128077 9.211 6.679 20.220 0.1059 -0.2669 -1.8066 39338TIP3 H228078 9.073 6.616 20.217 0.1275 -0.3406 -1.3276 39339TIP3 OH228079 0.556 9.297 21.423 0.2232 0.2455 -0.0837 39339TIP3 H128080 0.637 9.252 21.445 0.7179 1.0815 -0.1609 39339TIP3 H228081 0.546 9.284 21.329 0.2207 0.0650 -0.0594 39340TIP3 OH228082 2.278 6.098 19.881 0.4570 -0.0395 0.2812 39340TIP3 H128083 2.351 6.119 19.940 0.3783 0.1802 0.3018 39340TIP3 H228084 2.200 6.103 19.937 0.3774 0.2149 0.1492 39341TIP3 OH228085 5.304 3.344 21.614 -0.5627 0.8432 0.4845 39341TIP3 H128086 5.211 3.353 21.638 -0.3611 1.3547 1.0890 39341TIP3 H228087 5.309 3.258 21.571 -1.0316 0.1079 1.8298 39342TIP3 OH228088 0.834 5.254 20.987 0.3754 0.1350 -0.2961 39342TIP3 H128089 0.768 5.221 21.048 0.1002 1.1727 -0.0225 39342TIP3 H228090 0.791 5.250 20.901 -0.0216 0.7331 -0.1285 39343TIP3 OH228091 3.081 1.139 0.728 -0.6306 0.7201 0.4716 39343TIP3 H128092 3.088 1.141 0.633 -1.7491 -1.0775 0.2947 39343TIP3 H228093 2.987 1.132 0.745 -0.3418 -1.2575 1.5659 39344TIP3 OH228094 1.966 7.163 2.367 0.2219 0.0595 0.1322 39344TIP3 H128095 1.948 7.248 2.327 0.2799 -0.3339 -0.7566 39344TIP3 H228096 2.056 7.143 2.342 -0.2618 -0.9224 -0.9437 39345TIP3 OH228097 6.617 7.919 22.185 -0.4468 0.1012 0.0893 39345TIP3 H128098 6.542 7.961 22.143 1.2369 1.6647 -1.4832 39345TIP3 H228099 6.682 7.988 22.194 0.8927 -1.2397 1.2875 39346TIP3 OH228100 5.082 2.425 0.308 0.0851 -0.1787 0.0605 39346TIP3 H128101 5.049 2.427 0.218 1.0775 -2.0954 -0.4024 39346TIP3 H228102 5.157 2.483 0.308 -0.9712 1.2432 0.1549 39347TIP3 OH228103 8.373 10.520 20.755 -0.6651 0.1559 -0.2787 39347TIP3 H128104 8.278 10.531 20.750 -0.7223 -0.6845 -1.3496 39347TIP3 H228105 8.406 10.606 20.784 -1.7608 0.3505 0.4460 39348TIP3 OH228106 6.147 0.784 1.939 0.2361 -0.4466 -0.1437 39348TIP3 H128107 6.185 0.696 1.946 0.2601 -0.3099 2.0045 39348TIP3 H228108 6.171 0.813 1.850 2.9256 -1.3922 0.1681 39349TIP3 OH228109 3.335 8.715 18.592 -0.3632 -0.3935 0.1557 39349TIP3 H128110 3.312 8.625 18.573 -0.5845 -0.2960 -0.0422 39349TIP3 H228111 3.417 8.709 18.641 -0.3497 -0.6981 0.0957 39350TIP3 OH228112 1.411 7.001 19.137 -0.0722 0.3092 0.8085 39350TIP3 H128113 1.384 6.963 19.054 1.5281 -1.0477 0.8618 39350TIP3 H228114 1.354 7.077 19.148 0.5119 1.2851 -2.1333 39351TIP3 OH228115 7.277 9.314 2.575 -0.4950 -0.3916 -0.3646 39351TIP3 H128116 7.339 9.338 2.507 -0.0910 -0.6723 -0.0957 39351TIP3 H228117 7.230 9.395 2.594 1.2477 0.3805 0.9410 39352TIP3 OH228118 2.751 6.677 20.045 -0.5566 -0.0362 0.3239 39352TIP3 H128119 2.831 6.650 20.001 -0.8022 0.3280 -0.3654 39352TIP3 H228120 2.696 6.599 20.046 -0.0606 -0.3803 1.1100 39353TIP3 OH228121 2.292 4.210 20.993 0.2909 0.1849 0.0765 39353TIP3 H128122 2.259 4.173 21.074 2.1837 -0.8891 0.4136 39353TIP3 H228123 2.222 4.197 20.930 -1.0340 0.6296 1.4135 39354TIP3 OH228124 2.752 4.244 21.741 -0.2707 -0.5222 0.3396 39354TIP3 H128125 2.741 4.315 21.679 0.1561 0.7096 1.6283 39354TIP3 H228126 2.667 4.201 21.744 -1.0273 0.9428 0.7347 39355TIP3 OH228127 9.479 10.168 0.666 0.2999 0.5767 0.5317 39355TIP3 H128128 9.550 10.150 0.728 0.4758 -1.0102 -0.0882 39355TIP3 H228129 9.522 10.178 0.582 0.0217 2.3620 0.5579 39356TIP3 OH228130 1.647 9.938 1.311 0.4077 0.8455 -0.5731 39356TIP3 H128131 1.656 9.984 1.227 0.2685 1.6463 -0.1670 39356TIP3 H228132 1.674 10.003 1.377 -3.9617 2.0277 0.4070 39357TIP3 OH228133 0.375 10.808 0.481 -0.0589 -0.4137 0.2084 39357TIP3 H128134 0.423 10.800 0.563 -0.0582 0.1782 0.2734 39357TIP3 H228135 0.414 10.884 0.437 -1.3711 0.5217 0.5766 39358TIP3 OH228136 8.411 8.111 20.380 0.1295 -0.3432 0.2541 39358TIP3 H128137 8.409 8.020 20.351 -1.9160 -0.3814 0.3521 39358TIP3 H228138 8.337 8.151 20.335 -0.1612 0.8004 1.6870 39359TIP3 OH228139 8.788 8.642 3.822 0.0341 -0.1588 0.9678 39359TIP3 H128140 8.829 8.719 3.782 0.6240 -0.4918 0.9263 39359TIP3 H228141 8.709 8.627 3.770 0.6007 -0.3629 0.1534 39360TIP3 OH228142 3.074 5.620 2.970 0.2046 0.1141 -0.1435 39360TIP3 H128143 3.141 5.617 3.038 1.4647 1.2545 -1.2805 39360TIP3 H228144 3.059 5.528 2.948 1.2200 -0.1800 0.2985 39361TIP3 OH228145 3.777 7.845 0.203 0.0071 0.9637 0.6125 39361TIP3 H128146 3.866 7.811 0.217 0.0184 0.4252 -0.6323 39361TIP3 H228147 3.720 7.783 0.249 0.0168 -0.9246 -1.7396 39362TIP3 OH228148 0.155 10.124 21.329 -0.0429 -0.3161 0.0027 39362TIP3 H128149 0.204 10.087 21.256 -2.0356 0.7479 -2.0382 39362TIP3 H228150 0.067 10.087 21.319 -1.3458 2.5871 -0.4351 39363TIP3 OH228151 0.270 4.406 18.989 0.1404 -0.5431 0.5855 39363TIP3 H128152 0.333 4.475 18.969 1.9367 -1.9293 1.0818 39363TIP3 H228153 0.240 4.425 19.078 1.1912 -0.7629 1.0065 39364TIP3 OH228154 11.197 3.188 3.431 -0.0356 0.0677 -0.4399 39364TIP3 H128155 11.178 3.099 3.403 0.0485 0.1550 -0.7892 39364TIP3 H228156 11.142 3.243 3.375 -0.1132 0.2330 -0.2027 39365TIP3 OH228157 5.695 7.150 20.524 -0.7641 0.0760 0.8651 39365TIP3 H128158 5.699 7.207 20.447 2.1856 -0.9413 0.1325 39365TIP3 H228159 5.666 7.066 20.490 -0.3642 -0.1289 1.0231 39366TIP3 OH228160 1.758 8.189 19.771 -0.3884 0.6386 -0.0293 39366TIP3 H128161 1.799 8.145 19.696 -1.0596 0.3646 -0.2526 39366TIP3 H228162 1.826 8.245 19.807 0.1073 0.3588 -0.5191 39367TIP3 OH228163 9.811 1.152 21.198 -0.1842 -0.2689 -0.0117 39367TIP3 H128164 9.777 1.221 21.141 0.1078 0.4640 0.6820 39367TIP3 H228165 9.762 1.162 21.279 0.0327 -0.7182 0.1753 39368TIP3 OH228166 4.679 6.064 19.772 -1.0588 -0.0881 0.4559 39368TIP3 H128167 4.752 6.094 19.717 -0.8173 -1.4549 0.0027 39368TIP3 H228168 4.604 6.115 19.741 -0.5722 0.3731 0.0165 39369TIP3 OH228169 3.561 11.413 0.096 -0.2889 0.1422 -0.1028 39369TIP3 H128170 3.538 11.489 0.042 1.0606 -0.4627 -1.5989 39369TIP3 H228171 3.645 11.436 0.135 -0.1537 -0.3375 -0.1008 39370TIP3 OH228172 3.078 3.953 19.658 -0.1126 -0.4380 -0.4329 39370TIP3 H128173 3.065 4.040 19.621 0.8949 0.5285 1.3727 39370TIP3 H228174 3.019 3.949 19.733 -0.4162 -1.4515 -0.7095 39371TIP3 OH228175 6.063 0.556 1.134 -0.5328 -0.3351 0.1162 39371TIP3 H128176 6.123 0.484 1.113 -0.6908 -0.6503 0.7191 39371TIP3 H228177 6.121 0.628 1.159 -0.3997 -0.6262 0.6589 39372TIP3 OH228178 6.878 4.369 21.831 -0.3737 0.3623 -0.6876 39372TIP3 H128179 6.880 4.310 21.755 -1.7483 -0.8027 0.1428 39372TIP3 H228180 6.829 4.321 21.897 2.6250 0.3870 1.7875 39373TIP3 OH228181 10.873 3.140 1.464 -0.3735 0.3573 0.1182 39373TIP3 H128182 10.912 3.165 1.380 0.0047 -2.7033 -0.7366 39373TIP3 H228183 10.948 3.129 1.523 -0.4357 0.1200 0.1529 39374TIP3 OH228184 2.613 10.360 20.600 0.1317 -0.1841 0.5927 39374TIP3 H128185 2.545 10.336 20.662 1.5150 1.7523 3.0439 39374TIP3 H228186 2.570 10.422 20.540 -0.9754 -1.3327 0.1513 39375TIP3 OH228187 6.794 7.552 19.075 -0.3950 -0.7598 -0.0666 39375TIP3 H128188 6.729 7.574 19.009 0.8350 -1.5973 -1.6291 39375TIP3 H228189 6.785 7.621 19.141 -1.3154 0.4280 -1.3657 39376TIP3 OH228190 2.515 4.848 22.059 0.2820 0.1610 0.0613 39376TIP3 H128191 2.562 4.853 22.142 1.1023 -2.2007 -0.1953 39376TIP3 H228192 2.423 4.837 22.083 0.3302 0.8844 0.6072 39377TIP3 OH228193 4.036 0.643 22.228 0.2879 -0.0629 0.1102 39377TIP3 H128194 3.976 0.583 22.184 0.4792 -1.2893 1.4599 39377TIP3 H228195 4.025 0.625 22.321 1.0442 1.3578 0.5118 39378TIP3 OH228196 6.797 9.261 1.509 -0.5574 -0.3367 -0.1438 39378TIP3 H128197 6.747 9.208 1.447 -2.2215 -1.2799 1.9000 39378TIP3 H228198 6.848 9.198 1.559 0.1114 0.3240 0.0200 39379TIP3 OH228199 7.476 1.435 21.535 0.7719 0.1945 -0.4644 39379TIP3 H128200 7.422 1.406 21.462 1.1695 -0.2680 -0.5814 39379TIP3 H228201 7.451 1.379 21.608 1.0276 0.0434 -0.4936 39380TIP3 OH228202 2.936 7.509 2.447 -0.1111 -0.0675 -0.1433 39380TIP3 H128203 2.879 7.579 2.414 0.3012 -0.1162 -0.9996 39380TIP3 H228204 3.018 7.553 2.468 -0.3045 -0.0735 0.6509 39381TIP3 OH228205 11.083 0.397 22.076 -0.0415 -0.1703 0.3520 39381TIP3 H128206 11.123 0.392 22.163 0.6758 0.4925 0.0759 39381TIP3 H228207 11.155 0.418 22.017 -0.4436 -1.0254 -0.4802 39382TIP3 OH228208 8.272 9.779 22.418 0.1439 0.3654 0.1332 39382TIP3 H128209 8.329 9.727 22.474 1.3877 1.1064 -0.4097 39382TIP3 H228210 8.286 9.869 22.445 0.6425 0.7197 -1.2424 39383TIP3 OH228211 3.384 7.127 1.477 0.0081 0.3508 -0.1722 39383TIP3 H128212 3.340 7.130 1.562 1.6963 -0.0437 0.7555 39383TIP3 H228213 3.448 7.199 1.481 0.2579 0.1869 -1.0206 39384TIP3 OH228214 3.461 2.968 1.166 -0.1800 -0.3539 0.9156 39384TIP3 H128215 3.472 3.051 1.120 2.0263 0.1464 2.2278 39384TIP3 H228216 3.540 2.918 1.145 -1.9442 -2.6726 -0.7607 39385TIP3 OH228217 7.595 7.518 22.013 -0.2998 0.5542 -0.1910 39385TIP3 H128218 7.668 7.481 22.063 0.6930 1.3547 -1.0071 39385TIP3 H228219 7.528 7.536 22.079 -0.1883 -1.1435 0.4404 39386TIP3 OH228220 9.921 9.706 21.613 -0.4188 -0.0085 0.8252 39386TIP3 H128221 9.971 9.718 21.533 -0.2547 -4.2110 0.0633 39386TIP3 H228222 9.982 9.728 21.683 -0.2260 2.6849 -0.0949 39387TIP3 OH228223 0.236 4.186 18.772 -0.3802 -0.5420 0.1352 39387TIP3 H128224 0.325 4.220 18.764 0.3770 -2.3026 0.5965 39387TIP3 H228225 0.183 4.247 18.722 0.9241 1.1146 0.6768 39388TIP3 OH228226 2.325 10.030 2.586 0.0209 -0.2846 -0.3615 39388TIP3 H128227 2.230 10.033 2.583 -0.0100 0.1749 0.6826 39388TIP3 H228228 2.353 10.054 2.498 -0.8090 1.2907 -0.2244 39389TIP3 OH228229 5.970 5.881 0.195 0.2131 0.2011 0.2100 39389TIP3 H128230 6.008 5.869 0.282 -0.5821 1.2943 0.7335 39389TIP3 H228231 6.030 5.942 0.152 0.1991 0.2499 0.2598 39390TIP3 OH228232 9.682 0.230 1.634 0.0992 0.1899 0.0280 39390TIP3 H128233 9.766 0.238 1.680 -0.4368 0.3963 0.9947 39390TIP3 H228234 9.673 0.137 1.616 0.3232 0.1052 0.3468 39391TIP3 OH228235 10.549 7.978 19.256 0.2789 -0.2862 -0.2251 39391TIP3 H128236 10.499 8.030 19.319 0.6539 1.2605 -1.1473 39391TIP3 H228237 10.589 8.043 19.199 0.4474 -1.6252 -1.6864 39392TIP3 OH228238 11.075 7.631 3.250 -0.4362 0.1233 -0.5737 39392TIP3 H128239 11.105 7.722 3.243 -1.1535 0.3494 -0.9547 39392TIP3 H228240 11.128 7.583 3.186 -2.5108 0.9838 -3.1335 39393TIP3 OH228241 4.855 9.014 2.308 0.4117 -0.4144 0.5290 39393TIP3 H128242 4.905 8.957 2.250 0.9223 -0.7145 1.2424 39393TIP3 H228243 4.816 9.079 2.250 -1.6977 -2.4946 -0.5958 39394TIP3 OH228244 1.222 4.425 19.003 -0.2319 0.2064 -0.1818 39394TIP3 H128245 1.204 4.480 19.079 1.6968 0.8305 -0.1335 39394TIP3 H228246 1.178 4.342 19.023 0.3971 0.2879 1.7299 39395TIP3 OH228247 9.291 9.066 3.235 -0.4212 0.2799 0.5884 39395TIP3 H128248 9.318 9.018 3.313 -0.8965 -0.1006 0.5226 39395TIP3 H228249 9.214 9.019 3.204 0.5252 -0.3839 -0.8662 39396TIP3 OH228250 11.328 9.260 0.196 -0.0747 -0.3059 0.1195 39396TIP3 H128251 11.296 9.218 0.116 2.2324 0.5023 -1.3094 39396TIP3 H228252 11.406 9.210 0.219 -0.0132 0.2575 1.1626 39397TIP3 OH228253 1.634 8.534 19.227 0.4307 -0.0979 -0.4908 39397TIP3 H128254 1.583 8.607 19.262 0.0959 0.6891 -2.4995 39397TIP3 H228255 1.579 8.496 19.158 2.0784 0.0910 -1.9706 39398TIP3 OH228256 2.522 8.863 2.548 -0.3870 0.3381 -0.2685 39398TIP3 H128257 2.547 8.771 2.554 0.2542 0.4181 -1.4072 39398TIP3 H228258 2.487 8.873 2.459 -0.0980 1.2652 -0.2898 39399TIP3 OH228259 8.035 5.518 20.872 0.3042 0.3516 1.0840 39399TIP3 H128260 8.002 5.596 20.915 -0.0353 0.7022 0.2265 39399TIP3 H228261 7.985 5.513 20.790 0.7982 -0.3819 0.8110 39400TIP3 OH228262 9.050 8.136 20.290 0.0985 -0.0903 0.0524 39400TIP3 H128263 9.097 8.209 20.248 1.2553 -2.1042 -2.3913 39400TIP3 H228264 8.962 8.139 20.252 0.8576 -1.3213 -1.9423 39401TIP3 OH228265 6.844 7.362 21.511 0.5571 0.2951 -0.2414 39401TIP3 H128266 6.760 7.349 21.554 1.7017 1.6074 2.6482 39401TIP3 H228267 6.836 7.447 21.467 -0.1352 -0.3782 -1.4783 39402TIP3 OH228268 4.940 7.595 21.555 -0.1503 0.3137 -0.2665 39402TIP3 H128269 4.893 7.512 21.559 1.8747 -0.8452 2.3454 39402TIP3 H228270 4.979 7.597 21.467 -0.5363 -1.3329 -0.4950 39403TIP3 OH228271 6.177 2.721 2.054 0.1937 -0.4585 0.2970 39403TIP3 H128272 6.184 2.645 1.996 -0.9558 1.0011 -1.8673 39403TIP3 H228273 6.246 2.708 2.118 2.1869 -1.7274 -1.9478 39404TIP3 OH228274 1.036 7.614 19.512 0.1832 -0.8542 0.0904 39404TIP3 H128275 1.009 7.534 19.467 -1.9100 0.0337 -0.3841 39404TIP3 H228276 1.103 7.651 19.455 0.1302 -1.5473 -0.4422 39405TIP3 OH228277 7.115 6.873 19.602 0.3113 -0.5191 -0.5179 39405TIP3 H128278 7.163 6.790 19.605 0.0090 -0.6949 -0.5351 39405TIP3 H228279 7.092 6.884 19.509 -0.9389 -1.1625 -0.3094 39406TIP3 OH228280 1.371 9.434 0.497 -0.3967 0.3470 0.2349 39406TIP3 H128281 1.338 9.418 0.409 1.8884 -2.2835 -0.2695 39406TIP3 H228282 1.373 9.348 0.539 1.7752 0.9894 1.6310 39407TIP3 OH228283 11.137 8.706 0.896 0.2629 0.5917 -0.0509 39407TIP3 H128284 11.164 8.639 0.834 -0.3121 -1.2479 1.5898 39407TIP3 H228285 11.210 8.768 0.899 0.9097 -0.0702 -1.4370 39408TIP3 OH228286 1.777 5.070 0.150 -0.6991 0.6697 -0.6029 39408TIP3 H128287 1.723 5.112 0.083 -1.1920 0.6688 -0.2120 39408TIP3 H228288 1.798 5.141 0.211 1.3183 1.1075 -1.7169 39409TIP3 OH228289 7.912 11.566 21.503 0.3137 0.3491 -0.1638 39409TIP3 H128290 7.969 11.491 21.485 1.9925 1.6000 -0.3576 39409TIP3 H228291 7.913 11.574 21.599 -0.0519 -0.0155 -0.1310 39410TIP3 OH228292 7.430 3.526 0.177 -0.1575 -0.1098 0.1726 39410TIP3 H128293 7.443 3.467 0.252 -0.7292 -0.5497 -0.0720 39410TIP3 H228294 7.431 3.469 0.101 2.0018 0.5029 -0.3356 39411TIP3 OH228295 4.346 10.093 19.301 0.0739 0.5232 0.5287 39411TIP3 H128296 4.281 10.026 19.322 -0.1694 0.7771 0.6040 39411TIP3 H228297 4.319 10.170 19.352 -1.0269 1.4180 -1.2875 39412TIP3 OH228298 0.115 10.620 19.254 -0.4412 -0.3917 0.3613 39412TIP3 H128299 0.113 10.534 19.212 -0.7644 -0.6611 0.9033 39412TIP3 H228300 0.098 10.601 19.347 1.7628 0.0088 0.9106 39413TIP3 OH228301 5.635 9.427 20.619 0.0777 0.3134 0.1616 39413TIP3 H128302 5.600 9.476 20.545 0.3182 -0.0104 -0.1698 39413TIP3 H228303 5.673 9.348 20.580 0.0310 0.0467 0.6488 39414TIP3 OH228304 1.512 8.005 22.070 -0.0587 0.3427 0.1336 39414TIP3 H128305 1.597 8.048 22.060 -0.5856 1.4461 0.2972 39414TIP3 H228306 1.525 7.918 22.031 0.8378 0.8839 -0.8299 39415TIP3 OH228307 1.245 3.125 2.403 -0.2734 0.4643 -0.7886 39415TIP3 H128308 1.289 3.108 2.320 0.0915 -0.3270 -0.4462 39415TIP3 H228309 1.262 3.047 2.456 -0.3713 1.0141 0.0858 39416TIP3 OH228310 3.907 6.363 21.301 -0.1286 -0.2730 -0.7087 39416TIP3 H128311 3.880 6.312 21.225 2.3657 -2.0644 -0.5451 39416TIP3 H228312 3.907 6.299 21.373 -0.2881 0.8410 0.3130 39417TIP3 OH228313 2.426 11.468 18.188 -0.9792 0.6844 0.5420 39417TIP3 H128314 2.415 11.552 18.232 2.1547 1.1760 0.5592 39417TIP3 H228315 2.516 11.468 18.157 -1.0916 -2.4060 -0.1093 39418TIP3 OH228316 10.034 5.617 0.354 -0.9497 -0.1568 -0.5550 39418TIP3 H128317 9.981 5.695 0.335 -1.4435 -0.6779 -1.4146 39418TIP3 H228318 9.994 5.578 0.431 0.4531 1.4423 1.0790 39419TIP3 OH228319 9.741 2.877 3.716 -0.4351 -0.2683 -0.7495 39419TIP3 H128320 9.675 2.849 3.779 0.4589 -0.4772 0.1236 39419TIP3 H228321 9.810 2.917 3.770 -1.3758 3.1561 -1.8708 39420TIP3 OH228322 2.865 10.824 20.152 0.4380 -0.0139 -0.0033 39420TIP3 H128323 2.830 10.736 20.170 -0.2789 0.3463 0.4077 39420TIP3 H228324 2.900 10.853 20.237 1.1989 -0.1272 -0.2704 39421TIP3 OH228325 9.917 6.358 1.955 -0.2098 -0.6679 0.2525 39421TIP3 H128326 9.829 6.340 1.989 -0.4768 0.1864 0.0314 39421TIP3 H228327 9.920 6.313 1.871 -1.2209 1.0704 -0.7605 39422TIP3 OH228328 11.054 5.069 20.832 0.0462 0.7283 0.0401 39422TIP3 H128329 11.003 5.023 20.900 -0.5615 0.2053 -0.7578 39422TIP3 H228330 11.114 5.002 20.799 -0.5792 0.6039 -0.8621 39423TIP3 OH228331 3.962 8.216 20.310 -0.5880 0.0424 0.5103 39423TIP3 H128332 3.928 8.216 20.221 0.2371 0.0096 0.1814 39423TIP3 H228333 4.043 8.164 20.304 -0.6579 -0.1741 1.3276 39424TIP3 OH228334 8.481 1.081 0.855 0.5089 0.1967 0.3089 39424TIP3 H128335 8.409 1.049 0.911 -1.9538 1.6990 -1.7686 39424TIP3 H228336 8.510 1.162 0.897 0.6070 -0.1218 0.8644 39425TIP3 OH228337 3.483 2.766 21.479 -0.6096 0.1974 -0.5698 39425TIP3 H128338 3.444 2.750 21.393 -1.3719 1.1876 -0.4227 39425TIP3 H228339 3.423 2.724 21.540 0.0294 -0.6679 -0.5122 39426TIP3 OH228340 9.730 9.842 19.409 -0.0697 -0.2109 0.5137 39426TIP3 H128341 9.641 9.813 19.391 0.0008 -0.5870 0.7844 39426TIP3 H228342 9.765 9.867 19.323 -0.4772 0.0579 0.4252 39427TIP3 OH228343 0.272 9.040 21.434 -0.2769 -0.2328 0.3866 39427TIP3 H128344 0.220 8.961 21.444 -0.0710 -0.5928 -1.1559 39427TIP3 H228345 0.321 9.027 21.353 -0.0774 1.3849 0.2107 39428TIP3 OH228346 3.231 1.809 22.347 0.8703 0.0752 0.3116 39428TIP3 H128347 3.190 1.749 22.284 0.5492 1.6603 -1.0729 39428TIP3 H228348 3.283 1.753 22.403 -0.5990 -1.6671 0.0390 39429TIP3 OH228349 0.664 7.344 19.634 -0.0117 0.4657 0.4960 39429TIP3 H128350 0.610 7.287 19.580 2.2777 0.4346 -1.9846 39429TIP3 H228351 0.620 7.429 19.631 1.0499 1.0857 -3.4846 39430TIP3 OH228352 3.236 1.918 3.133 -0.5089 0.1168 0.4267 39430TIP3 H128353 3.295 1.881 3.199 -0.9200 2.3411 2.1554 39430TIP3 H228354 3.154 1.935 3.181 -0.7373 2.0563 -0.5429 39431TIP3 OH228355 3.506 11.358 18.591 1.2931 -0.6339 -0.0225 39431TIP3 H128356 3.507 11.344 18.497 0.6717 -0.7843 -0.0150 39431TIP3 H228357 3.413 11.374 18.612 1.5600 0.4732 0.4057 39432TIP3 OH228358 11.089 9.774 21.945 -0.1167 -0.7182 -0.7754 39432TIP3 H128359 11.005 9.809 21.913 -0.3612 0.2262 0.8172 39432TIP3 H228360 11.147 9.779 21.869 -0.5788 1.7568 -1.0491 39433TIP3 OH228361 2.144 7.457 19.030 -0.2534 0.3009 0.0215 39433TIP3 H128362 2.164 7.374 19.073 -2.2479 -0.1790 0.1313 39433TIP3 H228363 2.085 7.432 18.958 -2.1155 1.7450 0.9810 39434TIP3 OH228364 10.004 0.332 1.422 -0.2297 -0.0179 -0.1526 39434TIP3 H128365 9.916 0.295 1.415 -0.0996 -0.3043 -0.2873 39434TIP3 H228366 10.062 0.256 1.418 0.2015 0.3562 -3.1142 39435TIP3 OH228367 2.034 3.284 19.369 0.0346 0.0471 -0.4539 39435TIP3 H128368 2.006 3.209 19.316 0.3965 -1.1303 0.9706 39435TIP3 H228369 2.129 3.271 19.380 -0.1147 -0.0264 0.8867 39436TIP3 OH228370 10.750 4.178 0.166 -0.2391 -0.3302 -0.2360 39436TIP3 H128371 10.703 4.103 0.131 -3.0197 0.4752 1.4340 39436TIP3 H228372 10.800 4.143 0.240 0.0487 -0.8127 -0.6488 39437TIP3 OH228373 2.518 6.832 19.944 -0.0256 -0.5796 -0.0247 39437TIP3 H128374 2.581 6.767 19.974 0.6222 0.1332 0.1931 39437TIP3 H228375 2.530 6.835 19.849 1.1686 0.4450 0.1385 39438TIP3 OH228376 1.238 11.482 1.546 -0.0656 0.4685 -0.6260 39438TIP3 H128377 1.308 11.449 1.490 0.9607 1.0090 0.2976 39438TIP3 H228378 1.167 11.505 1.486 1.5738 2.5275 -1.8856 39439TIP3 OH228379 7.114 8.740 4.050 -0.3135 0.5266 -0.1251 39439TIP3 H128380 7.171 8.813 4.025 0.2860 0.4867 1.0792 39439TIP3 H228381 7.128 8.674 3.983 2.4235 -0.2066 1.0638 39440TIP3 OH228382 3.107 3.004 20.178 0.1027 0.0291 0.5822 39440TIP3 H128383 3.172 3.071 20.196 -0.8005 1.3443 -0.8797 39440TIP3 H228384 3.147 2.948 20.111 -0.1506 0.6500 -0.0892 39441TIP3 OH228385 4.016 10.897 2.379 0.8856 0.0680 0.1939 39441TIP3 H128386 4.089 10.889 2.318 0.6464 0.3825 -0.1375 39441TIP3 H228387 3.954 10.830 2.351 0.0870 1.2039 -0.8945 39442TIP3 OH228388 9.975 1.418 1.654 -0.5348 0.1828 -0.2965 39442TIP3 H128389 10.063 1.394 1.626 -0.6681 1.5770 -2.0486 39442TIP3 H228390 9.988 1.459 1.739 0.6737 1.3816 -1.0240 39443TIP3 OH228391 8.893 10.856 0.696 -0.6663 0.2773 -0.4205 39443TIP3 H128392 8.809 10.900 0.709 -0.8709 -0.6412 1.7699 39443TIP3 H228393 8.869 10.771 0.658 -0.4544 1.0251 -2.3618 39444TIP3 OH228394 7.651 2.398 0.826 0.3207 0.0643 0.1522 39444TIP3 H128395 7.597 2.328 0.789 -0.8107 0.3395 1.2517 39444TIP3 H228396 7.696 2.357 0.900 -0.6944 0.6018 1.0806 39445TIP3 OH228397 8.733 9.305 0.243 0.0947 -0.2373 -0.0066 39445TIP3 H128398 8.746 9.394 0.210 1.9971 -0.5725 -0.2576 39445TIP3 H228399 8.718 9.252 0.165 -2.6468 0.0470 0.2355 39446TIP3 OH228400 5.200 9.837 21.926 0.1878 0.5020 -0.4507 39446TIP3 H128401 5.117 9.868 21.891 -0.3867 -0.0261 0.4181 39446TIP3 H228402 5.212 9.887 22.007 -0.1085 -0.5882 0.2827 39447TIP3 OH228403 0.490 5.374 1.625 -0.3859 0.1578 0.6967 39447TIP3 H128404 0.535 5.317 1.562 -1.9514 0.0829 -0.4105 39447TIP3 H228405 0.545 5.371 1.703 2.1759 0.9996 -0.9169 39448TIP3 OH228406 2.263 9.191 22.478 -0.0056 -0.7071 -0.5286 39448TIP3 H128407 2.198 9.258 22.454 -0.3826 -0.9642 -0.2471 39448TIP3 H228408 2.347 9.235 22.469 -0.2746 -0.0119 0.2204 39449TIP3 OH228409 11.041 4.647 0.015 -0.4835 -0.6419 -0.7353 39449TIP3 H128410 11.107 4.595 -0.031 -0.7320 -1.1853 -0.4746 39449TIP3 H228411 10.998 4.586 0.074 -1.2704 -0.3032 -0.9480 39450TIP3 OH228412 3.452 5.191 1.644 0.6149 0.1520 0.4771 39450TIP3 H128413 3.444 5.123 1.711 0.7381 0.7460 1.1133 39450TIP3 H228414 3.534 5.170 1.598 1.7225 0.9695 1.9799 39451TIP3 OH228415 7.186 11.363 19.491 -0.0645 0.2825 0.5651 39451TIP3 H128416 7.120 11.428 19.467 -1.1727 -1.5861 -1.8599 39451TIP3 H228417 7.141 11.305 19.553 -0.9031 -1.1658 -1.3158 39452TIP3 OH228418 6.663 9.915 19.603 0.6533 0.1394 -0.4408 39452TIP3 H128419 6.725 9.880 19.667 1.2486 -0.2834 -1.2259 39452TIP3 H228420 6.584 9.934 19.653 1.2928 0.3417 0.5175 39453TIP3 OH228421 3.141 10.911 20.506 0.4968 0.2066 0.0919 39453TIP3 H128422 3.215 10.906 20.446 0.1402 -1.5043 -0.2489 39453TIP3 H228423 3.175 10.878 20.589 0.7336 1.6949 0.6276 39454TIP3 OH228424 0.027 2.307 20.342 0.2594 -0.0330 -0.2634 39454TIP3 H128425 0.070 2.228 20.309 -0.4106 -0.2149 -0.7061 39454TIP3 H228426 0.100 2.365 20.366 0.7717 -0.9990 0.6219 39455TIP3 OH228427 4.238 5.421 20.933 -0.4261 0.1548 -0.0107 39455TIP3 H128428 4.284 5.378 20.861 -2.9473 -2.8198 -0.0630 39455TIP3 H228429 4.226 5.511 20.904 0.2954 -0.4758 -2.4791 39456TIP3 OH228430 6.945 9.794 0.420 0.2434 -0.5066 -0.3206 39456TIP3 H128431 6.977 9.708 0.394 -1.0119 -0.8529 -0.7926 39456TIP3 H228432 6.858 9.801 0.379 0.1620 0.8206 0.0278 39457TIP3 OH228433 3.987 5.175 19.725 -0.6131 0.2954 -0.1487 39457TIP3 H128434 4.079 5.185 19.698 -0.2346 1.3625 1.3627 39457TIP3 H228435 3.945 5.132 19.651 1.2443 -0.8379 -0.6227 39458TIP3 OH228436 10.990 9.288 1.310 0.1424 0.2043 0.5545 39458TIP3 H128437 10.990 9.378 1.278 0.0672 -0.3728 -1.2065 39458TIP3 H228438 11.077 9.255 1.288 -0.8910 -1.1361 -2.0287 39459TIP3 OH228439 4.590 7.010 20.668 0.4316 0.0222 0.1622 39459TIP3 H128440 4.640 6.929 20.681 -1.1835 -0.8439 1.5331 39459TIP3 H228441 4.652 7.071 20.630 2.3243 -1.2043 1.1079 39460TIP3 OH228442 2.657 8.361 1.781 -0.1551 0.2184 -0.4679 39460TIP3 H128443 2.595 8.386 1.849 -1.9749 -1.0553 -1.5788 39460TIP3 H228444 2.615 8.387 1.699 -0.2937 -2.6478 -1.4003 39461TIP3 OH228445 0.158 9.439 18.971 -1.1052 -0.6492 -0.0707 39461TIP3 H128446 0.090 9.461 18.907 -1.1378 -0.0659 0.1503 39461TIP3 H228447 0.166 9.519 19.024 0.9031 -0.1115 -1.1066 39462TIP3 OH228448 8.457 1.003 2.277 -0.2016 -0.2537 -0.6449 39462TIP3 H128449 8.491 1.092 2.281 -0.0600 -0.3168 -0.3799 39462TIP3 H228450 8.452 0.975 2.369 -1.0238 -0.2265 -0.6746 39463TIP3 OH228451 2.703 2.237 20.345 0.1010 -0.7292 -0.3911 39463TIP3 H128452 2.752 2.185 20.410 0.2988 -0.7026 -0.5217 39463TIP3 H228453 2.634 2.177 20.316 1.4694 -1.6173 -1.9549 39464TIP3 OH228454 2.251 6.735 22.449 0.2854 0.4855 -0.4105 39464TIP3 H128455 2.317 6.752 22.517 -0.5864 -0.1218 0.6147 39464TIP3 H228456 2.243 6.819 22.403 -0.6450 1.5993 1.6331 39465TIP3 OH228457 3.842 4.759 21.075 -0.0712 0.9634 -0.3179 39465TIP3 H128458 3.849 4.739 20.981 0.0181 -1.4660 0.1352 39465TIP3 H228459 3.771 4.703 21.106 1.3497 0.0234 1.4550 39466TIP3 OH228460 2.954 8.607 20.668 -0.3344 -0.3474 -0.7208 39466TIP3 H128461 2.957 8.599 20.764 1.1097 1.4194 -0.5669 39466TIP3 H228462 2.875 8.658 20.651 -1.5098 -2.0570 -0.6453 39467TIP3 OH228463 8.437 5.923 1.729 -1.0967 -0.0959 0.6245 39467TIP3 H128464 8.506 5.907 1.794 -1.4573 0.3604 1.1227 39467TIP3 H228465 8.358 5.935 1.781 -1.4289 0.0684 0.0827 39468TIP3 OH228466 2.359 0.134 19.033 0.1320 0.4941 0.0432 39468TIP3 H128467 2.362 0.149 18.938 -2.4504 -0.0713 -0.2025 39468TIP3 H228468 2.439 0.086 19.052 0.3903 0.0001 -1.9965 39469TIP3 OH228469 2.549 5.881 0.541 -0.5817 -0.3103 -0.3021 39469TIP3 H128470 2.516 5.849 0.456 1.8315 1.4719 -2.0456 39469TIP3 H228471 2.489 5.843 0.605 -2.0671 -2.3982 -2.7141 39470TIP3 OH228472 5.284 5.382 21.038 0.0604 -0.2071 -0.3762 39470TIP3 H128473 5.375 5.360 21.056 -0.4098 -1.2762 0.8700 39470TIP3 H228474 5.257 5.435 21.113 -0.6311 -0.8151 -0.1795 39471TIP3 OH228475 8.947 9.926 19.800 0.3013 0.0876 -0.0409 39471TIP3 H128476 8.923 10.012 19.766 -0.1144 -0.4218 -1.0580 39471TIP3 H228477 9.005 9.946 19.874 -0.1597 1.2436 0.0376 39472TIP3 OH228478 10.743 6.786 3.524 0.1469 -0.4015 -0.5980 39472TIP3 H128479 10.737 6.704 3.573 -0.1933 0.0725 0.1709 39472TIP3 H228480 10.675 6.842 3.562 1.0717 0.6105 -0.3837 39473TIP3 OH228481 2.461 4.032 3.378 -0.2308 0.3806 -0.4130 39473TIP3 H128482 2.451 3.944 3.415 0.9039 0.4702 0.1263 39473TIP3 H228483 2.540 4.026 3.324 -0.5326 0.8932 -0.9212 39474TIP3 OH228484 5.788 10.673 21.062 -0.0155 -0.6277 -0.2811 39474TIP3 H128485 5.755 10.715 21.142 1.6425 -1.1257 0.7006 39474TIP3 H228486 5.806 10.583 21.089 -2.1119 -1.6554 -1.9810 39475TIP3 OH228487 4.389 7.633 1.221 -0.4726 -0.0371 0.0347 39475TIP3 H128488 4.421 7.574 1.153 0.4401 -0.8961 1.1655 39475TIP3 H228489 4.343 7.702 1.173 1.3200 0.1415 -1.5646 39476TIP3 OH228490 7.466 7.328 2.136 0.0274 0.6798 -0.1433 39476TIP3 H128491 7.547 7.376 2.150 1.0673 -0.8017 -0.8014 39476TIP3 H228492 7.419 7.379 2.070 -0.3288 2.3598 1.3343 39477TIP3 OH228493 4.753 7.655 21.859 0.8306 0.3467 -0.5033 39477TIP3 H128494 4.803 7.612 21.928 2.0196 0.5284 -1.2258 39477TIP3 H228495 4.715 7.584 21.808 0.7903 0.1992 -0.2672 39478TIP3 OH228496 3.618 1.849 2.161 0.2813 -0.4420 0.2096 39478TIP3 H128497 3.607 1.938 2.195 -0.2954 -0.4104 -0.0548 39478TIP3 H228498 3.708 1.826 2.185 0.6126 0.3992 -0.1615 39479TIP3 OH228499 10.122 10.379 19.298 -0.0422 0.2877 -0.0348 39479TIP3 H128500 10.134 10.428 19.380 -1.6033 2.5805 -1.0810 39479TIP3 H228501 10.034 10.343 19.305 0.1536 -0.2556 -0.3451 39480TIP3 OH228502 5.021 0.675 19.742 0.7844 0.3715 0.5398 39480TIP3 H128503 5.057 0.673 19.653 -0.4522 -0.8523 0.0242 39480TIP3 H228504 4.947 0.736 19.736 0.1006 -0.4431 0.4526 39481TIP3 OH228505 1.239 5.283 2.340 -0.7441 -0.6265 0.3142 39481TIP3 H128506 1.246 5.371 2.375 -2.0351 -0.5707 0.4804 39481TIP3 H228507 1.159 5.248 2.378 -0.5184 -1.6988 -0.1427 39482TIP3 OH228508 1.095 2.004 1.791 0.4822 -0.5783 0.6278 39482TIP3 H128509 1.131 1.938 1.732 0.3543 1.1793 -1.5418 39482TIP3 H228510 1.152 2.081 1.779 -1.7394 1.0579 -0.1271 39483TIP3 OH228511 4.590 11.237 20.724 0.3580 0.5326 -0.8639 39483TIP3 H128512 4.652 11.303 20.693 0.0650 0.8052 -0.8650 39483TIP3 H228513 4.540 11.281 20.792 1.3939 -0.2225 0.4442 39484TIP3 OH228514 10.392 10.840 20.848 -0.3242 0.1968 0.0865 39484TIP3 H128515 10.315 10.889 20.878 -1.4635 -1.1065 -0.5902 39484TIP3 H228516 10.361 10.750 20.838 1.1753 -0.2750 -0.6563 39485TIP3 OH228517 4.279 10.205 20.500 0.0574 -0.2738 -0.9262 39485TIP3 H128518 4.303 10.281 20.447 0.8577 0.2783 0.1876 39485TIP3 H228519 4.202 10.169 20.457 -1.6062 2.3693 -0.3703 39486TIP3 OH228520 5.578 0.713 21.514 -0.4041 -0.6974 0.4519 39486TIP3 H128521 5.592 0.799 21.554 -0.1771 0.2447 -1.5632 39486TIP3 H228522 5.482 0.706 21.506 -0.5406 -1.4672 2.2682 39487TIP3 OH228523 9.257 3.954 20.673 0.0108 -0.3944 -0.4137 39487TIP3 H128524 9.318 3.925 20.741 -0.1880 -1.3137 -0.6190 39487TIP3 H228525 9.184 3.993 20.722 0.4982 0.2092 -0.1536 39488TIP3 OH228526 6.620 10.569 1.136 1.1072 -0.0811 -0.2667 39488TIP3 H128527 6.700 10.518 1.150 1.8015 0.9782 -0.2788 39488TIP3 H228528 6.612 10.574 1.041 0.0594 -1.6281 -0.2974 39489TIP3 OH228529 3.655 9.232 19.736 -0.6661 -0.3014 0.1006 39489TIP3 H128530 3.580 9.198 19.687 -0.8164 1.3428 -0.8689 39489TIP3 H228531 3.726 9.237 19.673 -0.7333 1.4158 0.1044 39490TIP3 OH228532 6.791 0.186 21.960 0.7838 0.2920 0.7922 39490TIP3 H128533 6.817 0.261 21.907 1.7765 0.0429 0.8915 39490TIP3 H228534 6.784 0.114 21.898 -2.9230 0.9649 0.2118 39491TIP3 OH228535 10.400 2.214 0.930 0.0559 -0.9864 -0.2096 39491TIP3 H128536 10.430 2.151 0.864 -0.2491 -0.6781 -0.6534 39491TIP3 H228537 10.432 2.180 1.013 2.0895 -0.3897 -0.7020 39492TIP3 OH228538 6.271 10.010 2.885 0.4224 -0.1023 -0.1515 39492TIP3 H128539 6.285 9.922 2.920 -1.7185 0.1207 1.4292 39492TIP3 H228540 6.334 10.065 2.932 1.3389 -0.6635 -0.6980 39493TIP3 OH228541 5.538 4.197 20.481 0.0121 0.2684 -0.0699 39493TIP3 H128542 5.496 4.268 20.432 -0.4550 0.5815 0.7653 39493TIP3 H228543 5.478 4.123 20.473 0.2311 0.1303 -0.4714 39494TIP3 OH228544 11.226 8.571 19.245 -0.3816 0.5620 0.0854 39494TIP3 H128545 11.201 8.539 19.332 1.4481 0.8460 0.7580 39494TIP3 H228546 11.288 8.506 19.213 1.2136 1.9411 0.2763 39495TIP3 OH228547 6.162 2.369 19.463 -0.0679 0.6666 0.0145 39495TIP3 H128548 6.126 2.337 19.380 0.2491 2.3518 -0.8091 39495TIP3 H228549 6.167 2.464 19.452 0.9289 0.8274 1.5970 39496TIP3 OH228550 4.777 1.560 19.502 0.0883 0.1152 0.5554 39496TIP3 H128551 4.791 1.493 19.568 0.2582 0.9788 1.4297 39496TIP3 H228552 4.749 1.513 19.424 0.7071 -1.0005 0.9930 39497TIP3 OH228553 9.867 9.750 22.515 0.5147 -0.0261 -0.0048 39497TIP3 H128554 9.954 9.787 22.501 0.3485 0.6326 0.6168 39497TIP3 H228555 9.879 9.655 22.505 0.9807 0.1633 -1.4708 39498TIP3 OH228556 6.629 6.870 18.512 -0.2396 -0.8867 0.8225 39498TIP3 H128557 6.655 6.779 18.499 0.9391 -0.5797 0.9369 39498TIP3 H228558 6.616 6.905 18.424 2.8781 -0.1896 0.5230 39499TIP3 OH228559 5.978 6.087 4.299 -0.1498 -0.9757 0.6091 39499TIP3 H128560 6.013 6.095 4.387 0.2724 1.9552 0.2806 39499TIP3 H228561 5.919 6.162 4.289 0.4351 -0.7441 -1.8315 39500TIP3 OH228562 11.004 7.316 2.124 0.1529 0.0695 0.1723 39500TIP3 H128563 11.056 7.389 2.158 0.0909 -0.6725 2.0061 39500TIP3 H228564 10.949 7.290 2.198 -0.0732 -1.6122 -0.5473 39501TIP3 OH228565 6.111 5.860 1.401 0.0547 -0.2569 -0.2077 39501TIP3 H128566 6.135 5.883 1.311 0.3129 -0.9479 -0.3202 39501TIP3 H228567 6.195 5.844 1.444 -0.1445 -3.1184 -0.7208 39502TIP3 OH228568 -0.021 10.794 21.711 -0.2719 -0.0899 -0.2308 39502TIP3 H128569 0.038 10.783 21.785 -2.0506 0.5504 1.3652 39502TIP3 H228570 0.022 10.857 21.654 0.8984 -0.2005 0.5070 39503TIP3 OH228571 5.535 11.213 2.503 0.3102 0.2040 -0.3040 39503TIP3 H128572 5.630 11.215 2.520 0.1505 -0.0903 0.7121 39503TIP3 H228573 5.525 11.150 2.432 0.7111 -1.4185 1.0035 39504TIP3 OH228574 3.534 5.048 20.799 -0.1422 0.4714 0.7162 39504TIP3 H128575 3.482 4.978 20.759 1.7346 -1.6549 1.7881 39504TIP3 H228576 3.622 5.037 20.762 0.2811 2.1016 1.1406 39505TIP3 OH228577 7.087 1.743 0.680 0.5339 0.1372 -0.5396 39505TIP3 H128578 7.134 1.766 0.761 1.4348 -1.1995 -0.6479 39505TIP3 H228579 7.018 1.809 0.672 -1.3001 -1.1831 2.7146 39506TIP3 OH228580 1.818 8.576 21.272 0.6290 0.1854 -0.3766 39506TIP3 H128581 1.743 8.573 21.213 -0.8359 -0.7961 1.4180 39506TIP3 H228582 1.844 8.485 21.283 -0.6187 0.0457 2.1832 39507TIP3 OH228583 5.908 8.094 20.865 0.0811 0.7103 -0.0445 39507TIP3 H128584 5.813 8.099 20.862 0.1004 1.3074 0.1941 39507TIP3 H228585 5.927 8.005 20.894 -0.4303 0.8857 0.8563 39508TIP3 OH228586 5.265 7.544 20.947 0.2665 -0.0523 0.3057 39508TIP3 H128587 5.172 7.563 20.951 0.1685 -0.7003 2.1516 39508TIP3 H228588 5.297 7.560 21.036 1.8917 0.0001 -0.2354 39509TIP3 OH228589 6.874 9.803 20.293 -0.4185 0.5217 -0.4223 39509TIP3 H128590 6.960 9.840 20.271 1.1062 -2.6336 -0.3465 39509TIP3 H228591 6.889 9.756 20.374 -2.1899 -0.3247 -0.5476 39510TIP3 OH228592 0.811 8.481 1.447 0.4729 0.4407 -0.7546 39510TIP3 H128593 0.873 8.488 1.519 0.2793 -0.1673 -0.5162 39510TIP3 H228594 0.761 8.563 1.449 -1.6902 -0.7848 1.8598 39511TIP3 OH228595 10.432 8.582 1.159 0.2678 0.0536 -0.6633 39511TIP3 H128596 10.438 8.508 1.220 0.0415 -0.6766 -1.5138 39511TIP3 H228597 10.464 8.657 1.210 0.6031 -0.6398 0.1776 39512TIP3 OH228598 1.470 7.148 0.035 -0.9399 0.2183 1.0460 39512TIP3 H128599 1.526 7.201 0.092 1.8513 -2.1360 0.7173 39512TIP3 H228600 1.518 7.144 -0.048 -2.2896 -0.7813 0.2853 39513TIP3 OH228601 2.457 8.946 20.553 -0.0027 0.0561 -0.2998 39513TIP3 H128602 2.515 9.014 20.518 -1.7372 0.9821 -1.4704 39513TIP3 H228603 2.505 8.911 20.628 2.6140 -0.0643 -1.8805 39514TIP3 OH228604 5.190 8.366 1.029 0.0348 -0.0525 0.4525 39514TIP3 H128605 5.170 8.430 1.097 -0.9119 -0.2553 0.3815 39514TIP3 H228606 5.176 8.281 1.071 -1.9591 -0.1896 -0.3297 39515TIP3 OH228607 7.635 3.742 20.293 0.0144 0.5355 -0.5353 39515TIP3 H128608 7.552 3.787 20.305 -0.2398 0.8404 -2.9873 39515TIP3 H228609 7.611 3.650 20.281 0.1204 0.4590 -0.1553 39516TIP3 OH228610 3.757 5.693 0.379 0.2249 0.1362 -0.3317 39516TIP3 H128611 3.832 5.694 0.320 -0.6707 0.0433 -1.4961 39516TIP3 H228612 3.742 5.786 0.399 0.1655 0.2156 -0.7330 39517TIP3 OH228613 10.685 2.471 0.509 -0.3699 0.0318 0.4209 39517TIP3 H128614 10.688 2.555 0.555 -1.0695 -1.1858 2.8817 39517TIP3 H228615 10.593 2.445 0.511 -0.3785 -0.2719 -1.4358 39518TIP3 OH228616 6.342 4.763 0.493 -0.1974 -0.8185 -0.3360 39518TIP3 H128617 6.320 4.837 0.436 0.2911 -0.9136 -0.6574 39518TIP3 H228618 6.283 4.772 0.568 0.0873 0.0993 -0.2053 39519TIP3 OH228619 8.058 1.597 20.091 0.3678 0.0936 -0.4538 39519TIP3 H128620 8.064 1.567 20.182 -0.3995 2.2999 0.4230 39519TIP3 H228621 8.130 1.554 20.046 1.7952 0.1737 1.5977 39520TIP3 OH228622 8.890 10.008 3.356 0.0083 -0.3785 -0.1226 39520TIP3 H128623 8.862 9.929 3.404 0.2497 1.4198 3.3264 39520TIP3 H228624 8.982 9.993 3.337 -0.2228 -1.3629 -0.5128 39521TIP3 OH228625 0.091 11.084 19.551 0.4105 0.0988 -0.3590 39521TIP3 H128626 0.050 11.145 19.613 0.1144 -0.2541 -0.2089 39521TIP3 H228627 0.030 11.079 19.478 -0.5352 -1.5165 0.4766 39522TIP3 OH228628 3.274 6.191 21.709 0.4882 0.1466 0.2694 39522TIP3 H128629 3.268 6.128 21.637 0.7666 -0.3875 0.7000 39522TIP3 H228630 3.361 6.230 21.700 0.5943 -0.0532 0.4200 39523TIP3 OH228631 5.674 3.510 21.677 0.1261 0.0088 -0.7169 39523TIP3 H128632 5.586 3.546 21.667 -0.1649 -0.1652 0.9306 39523TIP3 H228633 5.702 3.540 21.764 1.4991 -0.3625 -1.0122 39524TIP3 OH228634 7.303 2.863 2.139 0.5127 0.5610 -0.8263 39524TIP3 H128635 7.340 2.841 2.053 1.9028 0.1654 -0.1606 39524TIP3 H228636 7.334 2.953 2.155 -0.8276 1.1258 -1.2822 39525TIP3 OH228637 3.212 6.048 3.575 0.0289 0.3087 -0.0864 39525TIP3 H128638 3.228 6.001 3.494 1.4408 0.2987 0.1788 39525TIP3 H228639 3.184 5.981 3.637 -0.0136 0.1555 -0.2722 39526TIP3 OH228640 4.193 7.678 2.078 0.2606 -0.0296 0.7871 39526TIP3 H128641 4.151 7.761 2.055 2.7286 1.3689 1.0373 39526TIP3 H228642 4.272 7.675 2.025 1.0668 -1.4233 1.9921 39527TIP3 OH228643 8.412 0.312 1.758 -0.5745 -0.5478 -0.2387 39527TIP3 H128644 8.400 0.302 1.663 1.3606 -0.9242 -0.4780 39527TIP3 H228645 8.362 0.239 1.795 -1.5392 -0.2683 -0.9475 39528TIP3 OH228646 8.679 9.824 21.020 0.1678 0.2695 0.4941 39528TIP3 H128647 8.622 9.841 20.945 -0.7747 1.1504 1.3795 39528TIP3 H228648 8.746 9.891 21.015 0.2974 0.1222 0.2543 39529TIP3 OH228649 4.027 5.746 19.170 0.0921 0.1085 0.1258 39529TIP3 H128650 4.024 5.785 19.083 1.0359 0.8378 0.3971 39529TIP3 H228651 4.027 5.822 19.229 2.1200 -0.2580 0.6751 39530TIP3 OH228652 7.151 0.804 2.810 0.0854 0.2623 -0.1015 39530TIP3 H128653 7.087 0.744 2.850 0.1167 0.3762 0.1196 39530TIP3 H228654 7.155 0.776 2.718 1.1791 -1.0306 0.2979 39531TIP3 OH228655 0.319 9.257 20.817 0.4545 -0.0075 -0.2162 39531TIP3 H128656 0.327 9.247 20.722 0.6053 -0.8737 -0.1288 39531TIP3 H228657 0.249 9.196 20.842 -0.3104 0.9899 0.1100 39532TIP3 OH228658 2.580 9.020 1.081 -0.8047 -0.2933 -0.0049 39532TIP3 H128659 2.486 9.037 1.073 -0.6753 0.2829 -0.4069 39532TIP3 H228660 2.621 9.101 1.052 -0.1643 -0.9280 -0.9182 39533TIP3 OH228661 2.732 7.908 20.471 -0.2852 0.6020 0.3546 39533TIP3 H128662 2.708 7.896 20.379 -0.6832 1.4594 0.3372 39533TIP3 H228663 2.717 7.822 20.511 -1.4376 0.5761 -0.0942 39534TIP3 OH228664 8.534 5.374 19.604 -0.6512 -0.3157 -0.5594 39534TIP3 H128665 8.505 5.289 19.639 -0.2988 0.4757 1.8438 39534TIP3 H228666 8.613 5.394 19.654 -0.4609 1.2185 -1.4346 39535TIP3 OH228667 6.163 9.717 0.438 0.0233 -0.0954 0.1561 39535TIP3 H128668 6.130 9.702 0.527 1.5616 -0.5346 0.6821 39535TIP3 H228669 6.118 9.652 0.384 -1.3906 0.5794 0.4738 39536TIP3 OH228670 4.726 0.132 1.459 -0.1799 0.1800 -0.1907 39536TIP3 H128671 4.760 0.213 1.421 0.5452 -0.1675 -0.2850 39536TIP3 H228672 4.643 0.158 1.500 -1.2229 0.4749 -2.3894 39537TIP3 OH228673 3.191 6.235 21.079 -0.1767 -0.0434 0.0554 39537TIP3 H128674 3.127 6.239 21.008 -1.3104 -0.8809 0.9876 39537TIP3 H228675 3.225 6.146 21.076 -0.1592 -0.0554 0.4812 39538TIP3 OH228676 10.273 7.328 19.600 -0.5241 -0.7454 -0.6112 39538TIP3 H128677 10.255 7.419 19.625 -3.4869 -1.5650 0.5899 39538TIP3 H228678 10.345 7.335 19.537 0.7961 2.2390 0.9822 39539TIP3 OH228679 0.377 6.408 19.672 0.5755 -0.0193 0.3249 39539TIP3 H128680 0.294 6.423 19.718 0.7413 -2.4008 1.6040 39539TIP3 H228681 0.390 6.313 19.679 2.7262 0.1168 -1.0796 39540TIP3 OH228682 6.889 0.679 18.983 0.3911 -0.2968 0.1356 39540TIP3 H128683 6.941 0.759 18.975 2.4614 -1.5188 0.8644 39540TIP3 H228684 6.918 0.624 18.910 2.2250 -2.0897 2.1141 39541TIP3 OH228685 2.524 11.017 17.863 0.0544 0.4110 -0.4571 39541TIP3 H128686 2.470 10.943 17.837 0.2295 -0.7352 2.1186 39541TIP3 H228687 2.462 11.083 17.894 -0.0960 -1.1751 3.1862 39542TIP3 OH228688 7.897 8.271 19.945 0.1160 0.3040 0.0329 39542TIP3 H128689 7.880 8.365 19.956 -1.4819 0.1140 -0.4781 39542TIP3 H228690 7.935 8.244 20.029 0.8674 1.4520 0.0824 39543TIP3 OH228691 9.391 8.832 1.089 -0.0966 0.1141 0.0954 39543TIP3 H128692 9.436 8.895 1.145 -0.5773 0.4608 0.0995 39543TIP3 H228693 9.443 8.830 1.009 1.4981 -1.5624 1.1094 39544TIP3 OH228694 4.561 5.482 0.862 -0.1452 -0.6611 0.0049 39544TIP3 H128695 4.543 5.483 0.956 -1.7533 -0.2808 -0.2797 39544TIP3 H228696 4.495 5.422 0.826 -0.8394 0.7150 -1.0985 39545TIP3 OH228697 8.799 10.614 3.641 0.3784 -0.3013 -0.2338 39545TIP3 H128698 8.749 10.558 3.700 0.8762 -1.8375 -1.1964 39545TIP3 H228699 8.859 10.662 3.698 0.7054 -1.5859 0.5499 39546TIP3 OH228700 2.479 0.711 21.135 0.1397 0.2608 1.0660 39546TIP3 H128701 2.452 0.652 21.205 1.5710 -1.1152 0.5250 39546TIP3 H228702 2.543 0.769 21.176 0.6266 -0.2417 1.0406 39547TIP3 OH228703 2.937 2.075 19.353 0.2269 0.3202 -0.3476 39547TIP3 H128704 2.956 2.104 19.443 -0.5524 1.1254 -0.4272 39547TIP3 H228705 2.934 1.980 19.359 -0.3566 0.3864 0.5971 39548TIP3 OH228706 6.942 3.175 -0.029 -0.4347 0.0949 0.1529 39548TIP3 H128707 6.882 3.154 0.042 1.4512 1.1248 2.1352 39548TIP3 H228708 7.029 3.161 0.007 0.6544 -1.9253 -2.7913 39549TIP3 OH228709 10.903 7.112 2.774 -0.3290 0.0047 -0.5730 39549TIP3 H128710 10.819 7.123 2.819 -0.4000 -1.0389 -0.4353 39549TIP3 H228711 10.882 7.062 2.695 0.3195 -1.3077 0.0525 39550TIP3 OH228712 4.872 7.902 3.477 0.0454 -0.3131 -0.4581 39550TIP3 H128713 4.914 7.986 3.497 1.1284 -0.6867 -1.0948 39550TIP3 H228714 4.939 7.852 3.431 -0.4252 -1.7186 0.3255 39551TIP3 OH228715 9.411 5.946 1.843 -0.2614 0.1169 -0.0349 39551TIP3 H128716 9.337 5.902 1.801 -1.8532 1.0051 1.7240 39551TIP3 H228717 9.388 5.949 1.936 1.3015 1.7506 0.3538 39552TIP3 OH228718 9.889 7.793 0.154 -0.3060 -0.0308 0.1317 39552TIP3 H128719 9.965 7.793 0.211 -1.8353 0.2082 2.2928 39552TIP3 H228720 9.925 7.800 0.065 2.1294 0.5787 1.0961 39553TIP3 OH228721 4.534 10.555 22.390 -0.3354 -0.4515 0.0261 39553TIP3 H128722 4.474 10.515 22.327 -1.9433 1.3021 0.3489 39553TIP3 H228723 4.524 10.649 22.377 0.8318 -0.0687 1.5149 39554TIP3 OH228724 3.480 7.942 21.868 0.3584 0.0024 -0.1013 39554TIP3 H128725 3.516 7.860 21.835 -1.0819 0.0997 -2.1010 39554TIP3 H228726 3.549 7.979 21.923 1.6684 -1.7260 -0.5140 39555TIP3 OH228727 4.099 6.073 21.226 0.3165 0.1423 -0.5142 39555TIP3 H128728 4.118 6.007 21.292 1.4965 -1.2840 -2.1834 39555TIP3 H228729 4.017 6.043 21.185 0.7433 -0.2163 -1.1323 39556TIP3 OH228730 4.557 6.951 3.194 0.1694 -0.2972 -0.0359 39556TIP3 H128731 4.577 6.858 3.187 2.5728 0.1020 0.5142 39556TIP3 H228732 4.568 6.985 3.105 0.1517 -0.3792 -0.0696 39557TIP3 OH228733 7.796 0.345 2.742 -0.3334 -0.6451 0.3771 39557TIP3 H128734 7.775 0.384 2.827 -0.8121 1.5590 -0.6801 39557TIP3 H228735 7.712 0.345 2.695 0.0832 -1.0836 -0.3866 39558TIP3 OH228736 10.613 6.567 2.800 -0.3698 0.7513 -0.3443 39558TIP3 H128737 10.647 6.585 2.888 -1.0377 1.5727 -0.2326 39558TIP3 H228738 10.526 6.609 2.800 -0.9037 -0.3322 -0.9793 39559TIP3 OH228739 0.719 1.962 0.910 0.3385 -0.2182 -0.0588 39559TIP3 H128740 0.713 1.919 0.825 0.7070 1.7625 -1.1583 39559TIP3 H228741 0.767 2.044 0.892 -1.0788 1.0897 1.7183 39560TIP3 OH228742 3.863 3.968 22.179 0.3722 -0.6084 -0.5951 39560TIP3 H128743 3.840 4.058 22.156 0.3130 -0.7686 -1.1689 39560TIP3 H228744 3.788 3.916 22.151 -0.5484 -0.6075 1.6575 39561TIP3 OH228745 0.376 11.432 1.985 -0.3482 -0.2959 -0.0511 39561TIP3 H128746 0.456 11.406 1.939 0.1691 0.8037 0.1969 39561TIP3 H228747 0.373 11.528 1.977 -0.2416 -0.0485 2.1678 39562TIP3 OH228748 5.921 6.832 22.215 0.4924 -0.3031 0.6288 39562TIP3 H128749 5.919 6.769 22.143 -0.1691 -0.6178 0.9258 39562TIP3 H228750 5.961 6.910 22.176 -0.7635 -0.1232 -0.3708 39563TIP3 OH228751 8.759 2.763 22.484 0.4245 0.0125 -0.0367 39563TIP3 H128752 8.720 2.688 22.528 0.5756 0.0771 0.2139 39563TIP3 H228753 8.839 2.781 22.534 0.5267 0.1731 -0.2547 39564TIP3 OH228754 7.167 7.818 1.314 0.6538 0.1296 -0.0122 39564TIP3 H128755 7.194 7.800 1.224 2.5933 -1.7070 0.8552 39564TIP3 H228756 7.138 7.734 1.348 -2.7422 1.2716 0.3573 39565TIP3 OH228757 7.522 10.225 1.063 0.1224 0.0898 -0.8310 39565TIP3 H128758 7.543 10.132 1.075 -1.7370 -0.3661 -0.7482 39565TIP3 H228759 7.440 10.225 1.013 0.0071 1.6876 -0.7078 39566TIP3 OH228760 0.349 9.610 2.839 -0.0571 0.2067 -0.1419 39566TIP3 H128761 0.343 9.533 2.781 -0.4970 -0.4454 0.7395 39566TIP3 H228762 0.268 9.658 2.823 -0.4386 -0.2721 0.3392 39567TIP3 OH228763 5.314 2.748 20.833 0.4597 -0.1147 -0.5360 39567TIP3 H128764 5.395 2.749 20.885 -0.1726 2.6120 0.5180 39567TIP3 H228765 5.245 2.734 20.897 -0.0866 -0.1902 -1.1340 39568TIP3 OH228766 0.412 8.870 22.135 0.1885 0.6024 -0.7444 39568TIP3 H128767 0.468 8.936 22.094 0.5457 0.2865 -0.7695 39568TIP3 H228768 0.465 8.836 22.208 0.2762 -0.1270 -1.1338 39569TIP3 OH228769 2.909 7.979 0.069 -0.2984 0.1789 -0.0090 39569TIP3 H128770 2.928 8.069 0.041 -0.0063 0.3436 0.6932 39569TIP3 H228771 2.914 7.982 0.165 -0.8975 -0.4519 0.0501 39570TIP3 OH228772 10.130 9.794 22.469 -0.0332 0.5505 -0.0734 39570TIP3 H128773 10.163 9.759 22.387 -1.0364 -3.2036 0.9334 39570TIP3 H228774 10.200 9.853 22.500 1.6214 -0.1576 -2.2174 39571TIP3 OH228775 0.297 7.083 0.283 0.3083 -0.1278 0.0101 39571TIP3 H128776 0.228 7.121 0.228 -1.2488 -1.6268 0.8277 39571TIP3 H228777 0.315 6.998 0.243 2.0044 0.3781 -0.3997 39572TIP3 OH228778 9.738 6.587 19.697 0.1533 0.7704 0.3769 39572TIP3 H128779 9.773 6.532 19.628 -1.4988 1.2758 -0.9314 39572TIP3 H228780 9.758 6.540 19.778 0.3745 -0.8243 -0.5734 39573TIP3 OH228781 8.158 7.112 0.845 -0.1092 0.2101 0.0321 39573TIP3 H128782 8.094 7.124 0.774 0.8678 2.6744 -0.5513 39573TIP3 H228783 8.239 7.088 0.800 -0.5441 -3.1785 0.7835 39574TIP3 OH228784 2.557 5.290 1.069 -0.1582 -0.1121 0.4406 39574TIP3 H128785 2.473 5.275 1.112 -0.4671 0.2582 -0.0280 39574TIP3 H228786 2.577 5.382 1.086 -1.2386 0.6239 -1.8141 39575TIP3 OH228787 2.930 1.711 0.166 -0.3773 0.2714 -0.2695 39575TIP3 H128788 2.956 1.630 0.123 -0.6667 -0.2859 0.6026 39575TIP3 H228789 2.918 1.688 0.258 1.7096 1.7578 0.4643 39576TIP3 OH228790 6.556 0.201 20.433 -0.3381 -0.5355 0.0392 39576TIP3 H128791 6.621 0.145 20.391 -0.5523 -0.9896 0.3028 39576TIP3 H228792 6.512 0.245 20.361 -0.3372 -0.9006 -0.1882 39577TIP3 OH228793 4.086 11.289 21.698 -0.3414 0.0203 -0.1639 39577TIP3 H128794 4.071 11.197 21.676 0.8509 -0.4305 0.8025 39577TIP3 H228795 4.018 11.311 21.762 -0.1229 -0.4283 0.2183 39578TIP3 OH228796 9.429 5.235 1.623 0.0073 0.2509 -0.1332 39578TIP3 H128797 9.503 5.221 1.564 0.7541 2.3017 0.2227 39578TIP3 H228798 9.353 5.237 1.566 0.4512 0.0638 -0.7461 39579TIP3 OH228799 8.521 9.328 20.964 -0.3927 0.4325 0.4634 39579TIP3 H128800 8.457 9.399 20.970 -1.3803 -0.2822 -1.1561 39579TIP3 H228801 8.476 9.259 20.916 1.6783 -0.0003 -0.9473 39580TIP3 OH228802 5.376 9.507 21.598 0.6431 -0.1273 0.0137 39580TIP3 H128803 5.354 9.516 21.691 -2.1189 1.5258 -0.7031 39580TIP3 H228804 5.345 9.420 21.574 1.5738 -0.6516 0.6503 39581TIP3 OH228805 8.075 7.272 3.192 -0.2005 -0.1197 0.6555 39581TIP3 H128806 8.123 7.340 3.144 -1.1449 0.1600 0.0628 39581TIP3 H228807 7.985 7.306 3.196 -0.5110 -0.9788 1.0482 39582TIP3 OH228808 11.031 6.624 0.580 0.1989 -0.4247 0.0746 39582TIP3 H128809 11.114 6.589 0.611 0.9388 -0.0389 -1.3805 39582TIP3 H228810 10.965 6.576 0.630 1.2729 -1.1870 0.8141 39583TIP3 OH228811 2.506 2.426 2.404 -0.1565 -0.2742 0.0329 39583TIP3 H128812 2.590 2.453 2.366 -0.7049 -0.1501 -1.1459 39583TIP3 H228813 2.492 2.337 2.371 0.0047 -0.7112 1.0993 39584TIP3 OH228814 4.227 7.536 0.085 -0.3417 -0.4885 0.1278 39584TIP3 H128815 4.299 7.485 0.047 0.0038 -0.3309 0.5589 39584TIP3 H228816 4.182 7.575 0.010 -0.7675 -1.6285 -0.2310 39585TIP3 OH228817 6.117 9.096 22.241 0.2240 -0.0173 0.1691 39585TIP3 H128818 6.090 9.019 22.191 0.5760 -0.0229 -0.0178 39585TIP3 H228819 6.041 9.154 22.240 0.4049 0.2169 -0.8429 39586TIP3 OH228820 4.081 10.208 21.672 -0.6375 0.2671 0.1726 39586TIP3 H128821 3.986 10.197 21.675 -0.8304 1.6575 -0.1969 39586TIP3 H228822 4.099 10.246 21.585 0.4154 -1.2512 -0.3148 39587TIP3 OH228823 0.591 4.054 18.350 0.2040 0.0397 -0.0110 39587TIP3 H128824 0.658 4.081 18.413 0.1515 -0.4959 0.2837 39587TIP3 H228825 0.640 4.032 18.271 0.0800 3.5843 -1.2658 39588TIP3 OH228826 1.110 6.450 19.257 0.3022 -0.6251 0.0314 39588TIP3 H128827 1.063 6.369 19.276 -0.2232 -0.1182 0.9248 39588TIP3 H228828 1.203 6.428 19.270 0.1878 -1.1742 -0.0767 39589TIP3 OH228829 3.847 4.987 20.205 0.3043 -0.2009 0.3255 39589TIP3 H128830 3.841 4.980 20.110 -3.8844 0.8201 0.3217 39589TIP3 H228831 3.870 5.079 20.221 -2.7274 0.6859 0.1563 39590TIP3 OH228832 6.405 9.097 19.458 0.4544 0.3742 -0.0875 39590TIP3 H128833 6.343 9.025 19.466 1.6718 -0.8775 -1.2633 39590TIP3 H228834 6.363 9.160 19.400 -0.5286 0.5314 0.7695 39591TIP3 OH228835 7.014 2.564 22.132 -0.0097 -0.6715 0.0124 39591TIP3 H128836 7.007 2.581 22.038 -1.8483 -0.2901 0.1805 39591TIP3 H228837 7.009 2.650 22.173 3.0249 -0.6142 0.4266 39592TIP3 OH228838 6.971 4.593 19.754 0.0429 0.8122 0.1421 39592TIP3 H128839 6.887 4.635 19.738 -0.0433 0.5586 -0.0699 39592TIP3 H228840 6.948 4.512 19.799 0.1540 0.5945 -0.1935 39593TIP3 OH228841 6.234 9.616 18.433 -0.0950 -0.3154 -0.2326 39593TIP3 H128842 6.276 9.701 18.436 0.3642 -0.5568 0.7778 39593TIP3 H228843 6.153 9.627 18.483 0.4801 -0.7245 0.8176 39594TIP3 OH228844 4.267 10.802 20.594 -0.5044 -0.2800 0.1611 39594TIP3 H128845 4.296 10.785 20.683 0.5897 -0.3452 -0.1865 39594TIP3 H228846 4.220 10.723 20.568 1.3439 -1.3499 -0.1610 39595TIP3 OH228847 2.089 9.643 21.374 -0.0830 0.2231 0.4725 39595TIP3 H128848 2.138 9.687 21.305 2.0204 -1.4348 0.8099 39595TIP3 H228849 2.069 9.712 21.438 2.6511 0.8490 0.7537 39596TIP3 OH228850 9.053 6.873 19.144 0.1675 -0.6126 -0.0445 39596TIP3 H128851 9.023 6.809 19.210 -0.7468 -0.6941 -0.5217 39596TIP3 H228852 9.051 6.825 19.062 0.2018 -0.1825 -0.2973 39597TIP3 OH228853 0.511 9.846 3.086 -0.1146 -0.1351 -1.1874 39597TIP3 H128854 0.575 9.845 3.016 1.3608 0.0785 0.1159 39597TIP3 H228855 0.560 9.873 3.164 -2.1590 1.9508 -0.5106 39598TIP3 OH228856 1.630 7.139 0.501 -0.4969 -0.0055 0.0559 39598TIP3 H128857 1.704 7.145 0.561 -0.3947 -1.6466 0.1455 39598TIP3 H228858 1.649 7.063 0.446 -2.0335 -0.3861 -0.0027 39599TIP3 OH228859 0.366 7.671 0.740 -0.2962 -0.4008 -0.4912 39599TIP3 H128860 0.347 7.749 0.689 -1.4067 0.2566 0.8587 39599TIP3 H228861 0.326 7.599 0.690 -2.6409 0.4052 0.1058 39600TIP3 OH228862 4.636 10.107 0.162 -0.0158 -0.2215 -0.1474 39600TIP3 H128863 4.607 10.178 0.105 0.4051 -1.6256 -2.1987 39600TIP3 H228864 4.640 10.147 0.249 -0.2607 2.1316 -1.1369 39601TIP3 OH228865 5.785 7.189 21.862 0.0455 0.4488 -0.1202 39601TIP3 H128866 5.693 7.203 21.883 -0.6810 0.2767 -2.8375 39601TIP3 H228867 5.810 7.263 21.807 -0.1507 -2.0000 -3.9101 39602TIP3 OH228868 0.478 2.737 18.900 0.1273 -0.2000 0.3294 39602TIP3 H128869 0.503 2.821 18.862 -0.3297 -0.1802 0.0678 39602TIP3 H228870 0.401 2.709 18.850 -0.5132 -0.1533 1.2425 39603TIP3 OH228871 2.926 7.321 2.778 0.2719 0.0308 0.1086 39603TIP3 H128872 3.010 7.320 2.824 0.5090 -0.3458 -0.3266 39603TIP3 H228873 2.876 7.250 2.818 -0.0945 0.6710 0.8195 39604TIP3 OH228874 5.403 3.097 0.882 0.0023 0.1710 0.2553 39604TIP3 H128875 5.452 3.034 0.830 -0.7484 0.2076 -0.5245 39604TIP3 H228876 5.341 3.044 0.932 -1.4807 0.3150 -1.3185 39605TIP3 OH228877 2.938 10.577 20.884 0.2505 -0.8124 -0.1394 39605TIP3 H128878 2.960 10.495 20.928 -0.3452 -0.9111 -0.0289 39605TIP3 H228879 2.991 10.643 20.928 -0.0422 -0.9744 0.4528 39606TIP3 OH228880 5.789 1.353 21.219 0.5139 -0.2858 0.0297 39606TIP3 H128881 5.800 1.420 21.152 -1.2410 -1.3923 -1.4764 39606TIP3 H228882 5.697 1.358 21.244 0.0251 -2.7867 -0.9668 39607TIP3 OH228883 8.470 7.343 19.612 -0.1716 -0.3053 0.2133 39607TIP3 H128884 8.506 7.361 19.698 -1.1929 -0.2726 0.6467 39607TIP3 H228885 8.534 7.284 19.571 0.4233 -0.1512 0.8978 39608TIP3 OH228886 2.639 1.299 21.976 -0.4927 -0.4902 0.3531 39608TIP3 H128887 2.598 1.250 21.905 -1.8786 1.9960 -0.7108 39608TIP3 H228888 2.681 1.233 22.030 -2.4614 -2.8286 -0.7921 39609TIP3 OH228889 4.814 10.408 19.685 0.4149 -0.1654 -0.1749 39609TIP3 H128890 4.850 10.409 19.596 -2.1053 0.6702 -1.2857 39609TIP3 H228891 4.882 10.448 19.739 1.8554 -0.3421 -1.7695 39610TIP3 OH228892 1.970 6.376 21.740 -0.1116 -0.2493 0.0863 39610TIP3 H128893 2.064 6.363 21.734 -0.2987 -2.2282 0.6901 39610TIP3 H228894 1.940 6.380 21.649 0.4346 -0.7570 -0.1221 39611TIP3 OH228895 5.755 7.609 16.505 -0.4437 -0.1621 -0.0634 39611TIP3 H128896 5.815 7.600 16.431 -0.1095 -1.2806 0.3103 39611TIP3 H228897 5.670 7.623 16.465 -0.5149 -2.1753 -0.7460 39612TIP3 OH228898 7.932 6.289 21.743 -0.0144 -0.5128 -0.4925 39612TIP3 H128899 7.982 6.227 21.690 -0.2500 -0.7290 -0.4600 39612TIP3 H228900 7.999 6.345 21.783 0.1270 0.9197 -2.5673 39613TIP3 OH228901 7.778 8.464 21.869 -0.3062 0.2872 -0.1233 39613TIP3 H128902 7.730 8.401 21.923 -1.3097 1.9254 1.0190 39613TIP3 H228903 7.710 8.520 21.832 0.6323 2.1664 0.8642 39614TIP3 OH228904 1.007 6.267 22.349 0.4217 0.1249 0.1788 39614TIP3 H128905 1.075 6.292 22.411 0.7370 0.8268 -0.4230 39614TIP3 H228906 0.982 6.350 22.307 -0.6011 -0.1606 0.1847 39615TIP3 OH228907 4.387 9.455 19.084 -0.3260 0.2080 -0.4721 39615TIP3 H128908 4.397 9.534 19.031 -0.2619 -0.0596 -0.8654 39615TIP3 H228909 4.423 9.385 19.030 1.5362 0.1980 0.7017 39616TIP3 OH228910 5.438 0.678 20.568 0.0857 0.1754 0.0996 39616TIP3 H128911 5.461 0.742 20.635 -2.0969 0.2811 0.8125 39616TIP3 H228912 5.422 0.597 20.616 0.8474 -0.3975 -0.5798 39617TIP3 OH228913 5.171 0.958 20.162 0.5751 -0.2107 -0.0776 39617TIP3 H128914 5.165 1.043 20.117 0.4389 -0.0045 0.3253 39617TIP3 H228915 5.144 0.894 20.096 0.8053 0.0453 -0.4268 39618TIP3 OH228916 8.518 7.079 3.718 -0.7972 0.5208 0.0649 39618TIP3 H128917 8.434 7.038 3.697 -0.7840 0.4088 0.2309 39618TIP3 H228918 8.582 7.028 3.668 -0.7156 -0.0236 0.7038 39619TIP3 OH228919 5.913 2.284 0.183 -0.0480 0.3821 -0.3125 39619TIP3 H128920 6.007 2.302 0.180 0.0814 -0.2832 -0.3078 39619TIP3 H228921 5.876 2.330 0.108 0.3629 0.1716 -0.6427 39620TIP3 OH228922 4.887 8.361 22.163 0.0621 -0.3549 0.1328 39620TIP3 H128923 4.944 8.319 22.098 0.9926 1.2138 -0.1160 39620TIP3 H228924 4.946 8.388 22.233 -0.5344 0.2916 0.4004 39621TIP3 OH228925 3.363 0.571 1.309 -0.1331 0.0030 0.3118 39621TIP3 H128926 3.302 0.619 1.365 -0.1060 -0.4007 0.6916 39621TIP3 H228927 3.307 0.528 1.244 -0.3813 -1.1997 1.2662 39622TIP3 OH228928 2.468 1.463 19.137 -0.1509 0.3512 -0.0205 39622TIP3 H128929 2.526 1.504 19.201 0.4558 -1.7723 0.8848 39622TIP3 H228930 2.410 1.407 19.190 -1.7945 0.9995 -1.0754 39623TIP3 OH228931 8.087 1.781 20.808 -0.3285 0.2240 -0.2741 39623TIP3 H128932 8.020 1.719 20.838 0.5707 -0.0576 1.2563 39623TIP3 H228933 8.123 1.817 20.889 0.1817 1.6627 -1.1169 39624TIP3 OH228934 5.413 4.809 19.748 0.5346 0.2259 -0.5901 39624TIP3 H128935 5.465 4.730 19.731 1.2415 0.9066 -1.7314 39624TIP3 H228936 5.468 4.862 19.806 0.1341 -0.0338 0.0345 39625TIP3 OH228937 4.047 11.410 19.623 0.3222 -0.4786 -0.7922 39625TIP3 H128938 4.012 11.338 19.676 2.9477 -1.8476 -0.7765 39625TIP3 H228939 4.041 11.487 19.680 -0.8709 -1.0104 -0.1526 39626TIP3 OH228940 3.103 9.630 19.475 0.4494 -0.0364 -0.3628 39626TIP3 H128941 3.015 9.598 19.497 0.1926 0.0577 -1.2245 39626TIP3 H228942 3.148 9.636 19.559 -0.3011 -0.2929 0.0653 39627TIP3 OH228943 4.174 2.440 2.698 0.4194 0.0615 0.0608 39627TIP3 H128944 4.155 2.505 2.631 1.6074 1.1125 0.6862 39627TIP3 H228945 4.238 2.382 2.657 1.7236 1.1456 0.4736 39628TIP3 OH228946 8.344 6.614 22.085 -0.2952 -0.0328 0.0038 39628TIP3 H128947 8.384 6.575 22.007 0.1124 0.9619 -0.3053 39628TIP3 H228948 8.373 6.558 22.157 1.3630 0.4149 -0.2619 39629TIP3 OH228949 7.151 6.295 20.809 0.1685 -0.2546 0.6239 39629TIP3 H128950 7.163 6.207 20.772 -0.2097 -0.3504 0.7277 39629TIP3 H228951 7.129 6.350 20.734 -2.3203 -0.7774 0.9034 39630TIP3 OH228952 6.261 2.154 20.291 0.1260 -0.3719 0.5316 39630TIP3 H128953 6.317 2.207 20.236 1.3007 -1.4157 0.6591 39630TIP3 H228954 6.296 2.065 20.282 -0.7244 -0.8432 1.6058 39631TIP3 OH228955 6.420 8.040 20.328 0.6666 0.1619 -0.1427 39631TIP3 H128956 6.431 7.948 20.354 -0.5935 -0.0516 -0.2904 39631TIP3 H228957 6.488 8.087 20.376 0.0761 -0.5868 1.4991 39632TIP3 OH228958 0.429 11.114 3.622 0.4407 0.1122 -0.7580 39632TIP3 H128959 0.513 11.083 3.654 0.3879 0.5019 -0.2366 39632TIP3 H228960 0.443 11.207 3.602 0.2265 0.0982 -0.9853 39633TIP3 OH228961 7.957 10.681 18.725 -0.0260 -0.6756 -0.0081 39633TIP3 H128962 7.959 10.758 18.668 3.3851 -0.6063 0.0202 39633TIP3 H228963 7.970 10.607 18.666 2.7818 -0.6618 0.4915 39634TIP3 OH228964 3.076 9.364 3.063 0.0668 -0.0178 -0.4569 39634TIP3 H128965 3.065 9.457 3.081 0.1295 -0.1657 0.3841 39634TIP3 H228966 3.017 9.346 2.990 0.9077 0.9162 -1.3849 39635TIP3 OH228967 9.498 2.227 0.080 0.4620 -0.3276 -0.2341 39635TIP3 H128968 9.524 2.256 -0.007 -1.8124 -0.2061 -0.9314 39635TIP3 H228969 9.578 2.232 0.132 1.9953 -0.8575 -2.4105 39636TIP3 OH228970 11.196 2.637 0.777 0.2328 0.3509 -0.3784 39636TIP3 H128971 11.217 2.685 0.857 1.0930 1.6808 -1.3617 39636TIP3 H228972 11.231 2.549 0.791 2.7015 1.2686 -0.2318 39637TIP3 OH228973 5.690 3.357 20.851 0.1285 0.3415 0.4124 39637TIP3 H128974 5.652 3.396 20.929 0.1678 -1.0140 1.1367 39637TIP3 H228975 5.616 3.346 20.791 0.0809 1.2933 0.2856 39638TIP3 OH228976 10.349 4.531 20.975 -0.2605 0.5903 0.7446 39638TIP3 H128977 10.317 4.592 21.041 -0.9668 -1.4373 2.4031 39638TIP3 H228978 10.402 4.584 20.916 -1.4238 2.8896 1.6574 39639TIP3 OH228979 8.941 8.576 20.411 -0.1208 0.1829 -0.7345 39639TIP3 H128980 8.941 8.639 20.484 1.9877 -0.8106 0.2123 39639TIP3 H228981 8.895 8.500 20.446 -0.3970 0.2414 -0.9667 39640TIP3 OH228982 10.280 11.409 22.343 -0.4145 0.0167 0.7563 39640TIP3 H128983 10.324 11.339 22.391 -3.1295 -1.3705 1.4515 39640TIP3 H228984 10.220 11.363 22.284 0.0430 1.7634 -1.2197 39641TIP3 OH228985 6.433 5.537 3.224 -0.1739 0.0383 -0.3849 39641TIP3 H128986 6.402 5.448 3.211 -0.8103 0.3612 -1.1443 39641TIP3 H228987 6.496 5.552 3.154 1.6512 -0.5556 1.0510 39642TIP3 OH228988 11.537 6.653 20.268 0.5910 0.1793 0.1557 39642TIP3 H128989 11.487 6.730 20.238 0.2865 -0.1330 -0.1561 39642TIP3 H228990 11.617 6.655 20.216 0.0450 -0.3820 -0.7387 39643TIP3 OH228991 2.388 6.589 0.534 -0.3364 0.0875 -0.1867 39643TIP3 H128992 2.389 6.550 0.446 -2.2186 -0.7892 0.1186 39643TIP3 H228993 2.418 6.519 0.591 0.7098 0.5994 -0.0957 39644TIP3 OH228994 8.155 6.358 20.714 0.1954 0.0594 0.1022 39644TIP3 H128995 8.227 6.392 20.661 1.2845 -1.5778 0.4479 39644TIP3 H228996 8.076 6.395 20.673 1.1740 1.4254 -0.6443 39645TIP3 OH228997 4.575 3.018 22.214 0.6869 -0.2437 -0.0352 39645TIP3 H128998 4.524 3.028 22.133 1.4250 -0.2586 -0.5134 39645TIP3 H228999 4.536 3.081 22.275 -0.4272 -0.8291 -0.1172 39646TIP3 OH229000 5.847 11.292 2.168 -0.2085 -0.4973 0.8083 39646TIP3 H129001 5.893 11.375 2.184 -2.3625 1.7343 -3.0738 39646TIP3 H229002 5.874 11.266 2.080 -3.9425 -0.5922 -0.4965 39647TIP3 OH229003 5.514 5.627 18.914 0.1037 0.2058 -0.1931 39647TIP3 H129004 5.504 5.547 18.862 1.0917 -0.1527 0.1564 39647TIP3 H229005 5.502 5.598 19.004 -1.2141 0.7603 -0.1598 39648TIP3 OH229006 8.862 8.797 22.192 0.1741 0.0481 -0.1695 39648TIP3 H129007 8.877 8.720 22.248 -0.7359 1.1789 1.7540 39648TIP3 H229008 8.767 8.804 22.186 0.2466 0.9837 -0.3684 39649TIP3 OH229009 9.751 2.514 21.722 -0.3021 0.1529 0.0674 39649TIP3 H129010 9.661 2.483 21.722 -0.3376 0.1913 1.8244 39649TIP3 H229011 9.748 2.596 21.673 -0.9351 -0.5362 -1.1076 39650TIP3 OH229012 3.331 5.614 21.855 -0.4016 -0.1526 -0.2916 39650TIP3 H129013 3.337 5.564 21.937 0.6910 0.4180 -0.0158 39650TIP3 H229014 3.257 5.673 21.870 0.2123 0.4280 0.5653 39651TIP3 OH229015 4.163 0.977 0.587 1.1350 -0.0612 0.0379 39651TIP3 H129016 4.143 1.049 0.647 2.0287 0.4944 -0.3160 39651TIP3 H229017 4.078 0.937 0.569 0.3778 1.8267 -0.9137 39652TIP3 OH229018 6.722 8.236 19.860 -0.2392 0.3595 0.0665 39652TIP3 H129019 6.663 8.311 19.854 0.8644 1.3168 0.6552 39652TIP3 H229020 6.706 8.199 19.947 -0.2270 0.4078 0.0885 39653TIP3 OH229021 7.216 2.206 20.938 -0.4061 0.1430 -0.1412 39653TIP3 H129022 7.244 2.297 20.927 -1.1923 0.3648 -0.3742 39653TIP3 H229023 7.291 2.154 20.908 0.5811 0.6849 1.2735 39654TIP3 OH229024 5.437 7.371 21.838 0.4588 -0.3348 0.2231 39654TIP3 H129025 5.394 7.358 21.754 0.3279 0.4684 0.1599 39654TIP3 H229026 5.456 7.282 21.869 -1.1769 -0.7291 0.2220 39655TIP3 OH229027 5.182 2.369 21.483 0.1205 -0.0241 0.0303 39655TIP3 H129028 5.123 2.434 21.446 -1.1681 -0.0105 1.9635 39655TIP3 H229029 5.195 2.305 21.413 -2.6308 -0.3174 -0.2941 39656TIP3 OH229030 8.739 7.724 1.105 0.2488 0.2611 0.4039 39656TIP3 H129031 8.745 7.767 1.190 -2.5092 1.6577 -0.0017 39656TIP3 H229032 8.780 7.786 1.044 1.1789 -0.2149 0.5288 39657TIP3 OH229033 3.123 0.501 21.784 0.2754 -0.0633 0.2497 39657TIP3 H129034 3.039 0.524 21.822 0.5232 1.4049 -0.0553 39657TIP3 H229035 3.188 0.527 21.849 0.5135 -1.5945 0.6766 39658TIP3 OH229036 3.013 10.298 1.424 -0.6113 -0.7169 -0.2567 39658TIP3 H129037 2.946 10.238 1.456 -0.6265 0.0540 1.3028 39658TIP3 H229038 3.096 10.252 1.438 -0.5983 -0.2865 1.2554 39659TIP3 OH229039 9.278 9.061 20.662 0.3366 -0.1143 -0.4304 39659TIP3 H129040 9.373 9.057 20.669 0.2307 -1.2323 0.5697 39659TIP3 H229041 9.255 9.149 20.690 1.1079 0.4016 -1.3457 39660TIP3 OH229042 6.297 3.487 0.360 -0.0279 0.2100 0.5471 39660TIP3 H129043 6.308 3.458 0.450 -1.2585 2.0907 1.3573 39660TIP3 H229044 6.354 3.563 0.351 0.3195 -0.1436 -0.3642 39661TIP3 OH229045 8.184 10.279 19.249 0.3244 0.4227 -0.2571 39661TIP3 H129046 8.270 10.262 19.289 0.3246 -0.2397 -0.5163 39661TIP3 H229047 8.157 10.194 19.215 -0.5356 0.5798 0.0112 39662TIP3 OH229048 1.914 0.480 21.799 0.1257 0.6753 0.3046 39662TIP3 H129049 2.000 0.467 21.760 0.8612 0.8305 1.7785 39662TIP3 H229050 1.931 0.536 21.875 -1.2467 0.5261 0.7476 39663TIP3 OH229051 8.452 8.048 21.557 -0.1170 -0.0032 0.0382 39663TIP3 H129052 8.449 7.973 21.617 -1.0831 -0.1253 -0.1466 39663TIP3 H229053 8.363 8.054 21.522 -0.3188 1.8007 0.7507 39664TIP3 OH229054 1.096 9.178 20.493 0.2742 -0.6266 0.8475 39664TIP3 H129055 1.048 9.227 20.427 -0.4003 -1.7296 0.4897 39664TIP3 H229056 1.113 9.241 20.563 -2.2936 -0.3350 1.2841 39665TIP3 OH229057 2.193 8.158 19.537 -0.4402 -0.1227 -0.3097 39665TIP3 H129058 2.234 8.114 19.462 0.2603 1.6226 -1.0098 39665TIP3 H229059 2.255 8.226 19.560 1.0028 -2.5492 4.0344 39666TIP3 OH229060 3.493 7.241 1.882 -0.5315 0.9394 -0.1836 39666TIP3 H129061 3.469 7.276 1.796 0.5331 0.4529 -0.7019 39666TIP3 H229062 3.411 7.240 1.932 -1.3808 0.3088 -1.5315 39667TIP3 OH229063 0.175 0.265 20.180 0.0045 0.4087 0.1498 39667TIP3 H129064 0.199 0.182 20.221 -1.3716 -0.9888 -1.6860 39667TIP3 H229065 0.085 0.281 20.208 -0.2488 0.4785 -0.6627 39668TIP3 OH229066 7.272 0.561 21.875 -0.0832 -0.3925 0.5920 39668TIP3 H129067 7.348 0.560 21.817 0.8342 -3.6016 1.6388 39668TIP3 H229068 7.299 0.611 21.951 1.6679 -2.8032 1.6510 39669TIP3 OH229069 4.138 8.612 1.558 0.0031 -0.3549 -0.6601 39669TIP3 H129070 4.138 8.702 1.525 0.8422 -0.3869 -0.7662 39669TIP3 H229071 4.052 8.601 1.598 0.2079 0.7843 0.1403 39670TIP3 OH229072 9.927 4.056 0.077 0.1166 0.2244 -0.3335 39670TIP3 H129073 9.998 4.006 0.037 -0.7993 -0.3398 -1.2815 39670TIP3 H229074 9.897 4.115 0.008 -0.5447 0.2309 -0.0458 39671TIP3 OH229075 5.160 8.802 22.282 0.1663 0.7573 -0.0704 39671TIP3 H129076 5.148 8.775 22.373 -0.6690 -2.1074 -0.9189 39671TIP3 H229077 5.151 8.897 22.284 -1.7642 0.6442 2.5771 39672TIP3 OH229078 11.582 4.875 19.262 0.6444 0.3119 0.0491 39672TIP3 H129079 11.566 4.790 19.304 3.1646 -0.2466 0.0370 39672TIP3 H229080 11.496 4.902 19.230 -0.3066 -2.0776 0.3328 39673TIP3 OH229081 5.829 10.919 19.995 0.1215 0.1216 0.3870 39673TIP3 H129082 5.913 10.945 19.956 0.9204 0.6130 2.3231 39673TIP3 H229083 5.772 10.994 19.978 0.4014 0.2477 -0.0220 39674TIP3 OH229084 7.602 5.938 18.107 -0.6538 -0.0767 -0.1893 39674TIP3 H129085 7.509 5.918 18.122 -0.4252 -2.3434 -1.3643 39674TIP3 H229086 7.641 5.854 18.084 1.9474 0.6246 1.2677 39675TIP3 OH229087 10.893 9.482 2.421 0.0009 0.1851 -0.5344 39675TIP3 H129088 10.899 9.406 2.362 -0.7808 0.1352 -0.5531 39675TIP3 H229089 10.969 9.472 2.479 0.0447 -0.4843 -0.6890 39676TIP3 OH229090 5.752 8.124 19.134 -0.0750 -0.2082 0.0070 39676TIP3 H129091 5.707 8.205 19.111 0.5781 0.7883 2.0370 39676TIP3 H229092 5.779 8.136 19.225 2.3294 -1.6453 -0.4248 39677TIP3 OH229093 1.484 9.780 3.306 0.7027 0.9151 -0.6660 39677TIP3 H129094 1.515 9.781 3.396 1.3840 2.5325 -0.8697 39677TIP3 H229095 1.392 9.755 3.311 0.9164 0.3046 0.3967 39678TIP3 OH229096 3.764 8.977 0.902 -0.6895 -0.5873 -0.9703 39678TIP3 H129097 3.847 8.951 0.864 1.1273 -0.8699 2.7507 39678TIP3 H229098 3.767 9.072 0.905 -0.0633 -0.6302 -0.0280 39679TIP3 OH229099 9.815 4.928 2.262 -0.2418 0.1432 -0.6378 39679TIP3 H129100 9.861 4.903 2.182 2.5586 0.5476 0.7019 39679TIP3 H229101 9.806 5.023 2.256 2.0896 0.5066 0.4265 39680TIP3 OH229102 4.987 3.170 0.969 0.4089 0.3184 -0.5064 39680TIP3 H129103 5.032 3.099 1.015 0.6061 1.0359 0.4558 39680TIP3 H229104 4.957 3.228 1.040 2.4922 2.5533 -1.3266 39681TIP3 OH229105 9.882 8.421 2.725 0.3648 0.8157 -0.4870 39681TIP3 H129106 9.909 8.432 2.816 0.1004 1.3199 -0.4676 39681TIP3 H229107 9.961 8.439 2.674 0.2153 1.7234 -0.4050 39682TIP3 OH229108 2.155 8.490 20.009 0.4680 0.0856 0.2104 39682TIP3 H129109 2.142 8.419 20.073 1.2897 -1.8583 -1.6641 39682TIP3 H229110 2.243 8.523 20.027 0.5610 -0.2118 0.3051 39683TIP3 OH229111 2.480 1.145 20.386 0.0691 0.6875 -0.0386 39683TIP3 H129112 2.452 1.164 20.297 0.8430 -1.4239 -0.7908 39683TIP3 H229113 2.401 1.114 20.431 0.4485 -2.3249 -1.2706 39684TIP3 OH229114 3.971 10.341 20.422 0.0939 0.5102 -0.0892 39684TIP3 H129115 3.900 10.391 20.382 0.2131 0.4098 -0.4349 39684TIP3 H229116 3.950 10.340 20.516 -0.3445 0.5013 -0.1843 39685TIP3 OH229117 9.091 3.332 22.310 0.0532 0.4799 -0.2099 39685TIP3 H129118 9.107 3.302 22.400 0.2480 0.2018 -0.3347 39685TIP3 H229119 9.167 3.299 22.261 -0.3650 0.0970 -0.5989 39686TIP3 OH229120 0.308 4.017 20.743 0.8693 0.0000 0.5373 39686TIP3 H129121 0.363 3.941 20.764 -0.6024 -1.2006 0.2051 39686TIP3 H229122 0.287 4.006 20.650 -0.1475 0.2918 0.7311 39687TIP3 OH229123 1.120 4.133 21.981 -0.3153 -0.0214 -0.2128 39687TIP3 H129124 1.183 4.202 21.963 0.7060 -0.7829 0.3247 39687TIP3 H229125 1.040 4.161 21.937 0.5714 0.6741 -1.4414 39688TIP3 OH229126 6.983 4.128 3.448 0.1156 0.3884 0.3315 39688TIP3 H129127 6.969 4.037 3.473 1.4644 0.1744 0.3884 39688TIP3 H229128 7.058 4.125 3.388 2.1864 1.7385 2.6673 39689TIP3 OH229129 9.033 1.970 18.959 0.0928 -0.4297 0.1772 39689TIP3 H129130 9.035 1.876 18.940 -1.0797 -0.4757 0.2591 39689TIP3 H229131 8.964 2.004 18.903 -2.3329 -0.2837 3.0312 39690TIP3 OH229132 1.078 1.423 21.317 0.2089 0.1986 0.0046 39690TIP3 H129133 1.100 1.514 21.335 0.9557 0.2299 -0.9523 39690TIP3 H229134 1.160 1.385 21.285 0.0120 -0.9216 0.7796 39691TIP3 OH229135 2.191 2.280 1.382 0.3223 0.0848 -0.2765 39691TIP3 H129136 2.106 2.243 1.357 0.0867 0.9695 -0.8625 39691TIP3 H229137 2.175 2.323 1.466 0.1225 0.4169 -0.4771 39692TIP3 OH229138 1.240 8.080 3.328 -0.7079 -0.0809 -0.8286 39692TIP3 H129139 1.189 8.135 3.388 -0.2013 -0.2275 -0.2559 39692TIP3 H229140 1.187 8.075 3.249 -1.7301 -0.5011 -0.1274 39693TIP3 OH229141 8.991 5.636 3.112 -0.0013 0.2497 -0.0604 39693TIP3 H129142 8.922 5.698 3.136 -0.5108 -0.7759 1.2812 39693TIP3 H229143 8.963 5.553 3.150 1.6664 -0.3345 -0.0124 39694TIP3 OH229144 5.086 3.683 20.782 -0.2185 -0.4779 -0.3585 39694TIP3 H129145 5.140 3.636 20.718 -0.8155 1.3543 -2.3376 39694TIP3 H229146 5.149 3.719 20.845 0.5674 -0.8862 -0.8859 39695TIP3 OH229147 9.309 4.372 1.449 0.0095 -0.2100 0.0001 39695TIP3 H129148 9.307 4.374 1.544 -1.2168 0.6506 -0.0221 39695TIP3 H229149 9.401 4.384 1.426 -0.0707 3.8084 1.0561 39696TIP3 OH229150 7.994 3.266 22.181 0.6328 0.3701 0.0291 39696TIP3 H129151 7.985 3.293 22.273 0.0807 0.7302 -0.1241 39696TIP3 H229152 7.944 3.184 22.176 1.9405 -0.4763 0.3931 39697TIP3 OH229153 0.866 7.778 1.381 0.0666 -0.1723 0.3228 39697TIP3 H129154 0.925 7.850 1.404 0.4781 1.0940 -3.9040 39697TIP3 H229155 0.919 7.720 1.326 -1.5579 -1.1436 -0.2989 39698TIP3 OH229156 3.249 11.425 18.223 -0.0433 -0.0023 -0.1868 39698TIP3 H129157 3.224 11.457 18.136 0.0284 -0.1132 -0.2474 39698TIP3 H229158 3.252 11.504 18.277 1.4278 0.2735 -0.6336 39699TIP3 OH229159 6.460 7.815 2.861 0.1020 0.2136 0.0728 39699TIP3 H129160 6.465 7.796 2.955 1.0826 0.6700 0.1324 39699TIP3 H229161 6.544 7.856 2.841 0.0962 -0.3073 -1.1065 39700TIP3 OH229162 8.744 10.979 21.404 0.0422 -0.0138 -0.1481 39700TIP3 H129163 8.738 10.982 21.309 0.7923 -2.3001 -0.3385 39700TIP3 H229164 8.761 10.887 21.424 0.1833 0.4494 2.1911 39701TIP3 OH229165 6.698 8.167 21.163 -0.1614 -0.4808 0.1388 39701TIP3 H129166 6.670 8.229 21.096 -1.2909 -1.0859 0.0309 39701TIP3 H229167 6.617 8.139 21.206 0.4520 -0.8378 1.1104 39702TIP3 OH229168 9.618 8.254 18.130 -0.2457 0.3006 -0.2979 39702TIP3 H129169 9.712 8.251 18.113 -0.3006 0.9153 -0.7272 39702TIP3 H229170 9.606 8.201 18.210 0.4123 -0.0618 -0.4362 39703TIP3 OH229171 8.464 10.235 19.044 0.2693 -0.0051 -0.3705 39703TIP3 H129172 8.515 10.250 18.965 0.9309 -2.0263 -0.3773 39703TIP3 H229173 8.497 10.152 19.079 -0.9600 0.1447 1.2656 39704TIP3 OH229174 4.891 10.483 0.991 0.0916 0.0431 0.3089 39704TIP3 H129175 4.898 10.578 0.985 0.1992 0.0276 0.1827 39704TIP3 H229176 4.971 10.450 0.949 -0.4256 -0.1215 -0.5511 39705TIP3 OH229177 3.480 4.395 22.335 0.3197 0.4542 0.1098 39705TIP3 H129178 3.465 4.417 22.243 -1.0017 1.7614 0.5924 39705TIP3 H229179 3.393 4.372 22.369 0.8200 -0.2018 0.9793 39706TIP3 OH229180 1.997 7.920 21.301 0.2140 0.6097 0.1435 39706TIP3 H129181 1.936 7.952 21.234 1.5686 -1.7558 -2.4281 39706TIP3 H229182 1.945 7.862 21.356 -0.5171 1.0265 -0.1015 39707TIP3 OH229183 7.862 4.425 21.201 -0.2511 -0.2299 0.5976 39707TIP3 H129184 7.801 4.417 21.127 -0.7149 3.5395 0.4109 39707TIP3 H229185 7.806 4.443 21.276 0.4661 1.1346 0.8345 39708TIP3 OH229186 2.317 10.447 18.336 -0.0096 -0.5527 0.4103 39708TIP3 H129187 2.260 10.370 18.344 2.0743 -2.2433 -0.0229 39708TIP3 H229188 2.358 10.437 18.250 1.3047 0.3279 0.9040 39709TIP3 OH229189 5.972 0.406 20.506 0.0865 0.4237 -0.0295 39709TIP3 H129190 5.944 0.478 20.562 1.5936 0.6163 0.5241 39709TIP3 H229191 6.067 0.403 20.516 0.1500 -1.0665 -0.7434 39710TIP3 OH229192 6.751 11.342 18.480 0.0954 -0.8271 -0.3232 39710TIP3 H129193 6.836 11.387 18.484 -0.3134 -0.0869 0.2308 39710TIP3 H229194 6.704 11.387 18.409 -0.1157 -0.7400 -0.1280 39711TIP3 OH229195 7.828 11.428 19.387 0.5042 -0.7060 0.1542 39711TIP3 H129196 7.800 11.482 19.461 -0.9982 -1.0433 -0.1353 39711TIP3 H229197 7.795 11.340 19.407 -1.6589 -0.4283 -1.7582 39712TIP3 OH229198 1.965 0.200 19.090 -0.4288 -0.2965 -0.1051 39712TIP3 H129199 1.982 0.158 19.175 0.0144 1.0767 0.5278 39712TIP3 H229200 1.879 0.169 19.064 0.4877 -2.7773 -0.4437 39713TIP3 OH229201 2.582 6.946 2.167 -0.1388 -0.3058 -0.2312 39713TIP3 H129202 2.657 6.888 2.157 0.6281 0.1175 2.4970 39713TIP3 H229203 2.618 7.028 2.199 -1.7736 -0.3780 2.0717 39714TIP3 OH229204 6.707 6.035 21.083 0.0821 0.0591 0.0265 39714TIP3 H129205 6.795 6.062 21.054 0.7351 -0.7405 1.1722 39714TIP3 H229206 6.653 6.044 21.005 1.1970 0.5039 -0.7338 39715TIP3 OH229207 5.891 1.073 19.479 0.0978 0.1799 0.1021 39715TIP3 H129208 5.815 1.015 19.484 0.2251 0.0762 1.1007 39715TIP3 H229209 5.947 1.034 19.412 0.4206 -1.1760 1.1157 39716TIP3 OH229210 7.093 11.402 20.296 -0.2352 0.1102 0.1936 39716TIP3 H129211 7.180 11.434 20.274 0.3771 -1.8563 -0.4443 39716TIP3 H229212 7.096 11.308 20.277 -2.3375 -0.1057 0.6459 39717TIP3 OH229213 1.264 7.984 1.840 0.0941 0.3644 -0.5028 39717TIP3 H129214 1.356 7.958 1.831 -0.4700 -2.0012 -0.1810 39717TIP3 H229215 1.220 7.904 1.870 -1.7427 1.9879 1.3819 39718TIP3 OH229216 0.040 7.303 22.501 0.2544 -0.4832 0.2572 39718TIP3 H129217 0.014 7.245 22.429 1.0354 0.7199 -1.0416 39718TIP3 H229218 0.041 7.246 22.578 -1.3284 -1.6515 -0.5233 39719TIP3 OH229219 5.600 5.591 0.635 0.7107 0.6579 -0.1864 39719TIP3 H129220 5.614 5.674 0.680 1.1791 0.1386 0.6561 39719TIP3 H229221 5.685 5.546 0.641 0.4903 0.1585 -0.7194 39720TIP3 OH229222 6.624 8.987 19.331 0.3582 -0.2380 0.3106 39720TIP3 H129223 6.676 8.967 19.252 -2.4328 0.0853 -1.7605 39720TIP3 H229224 6.603 9.080 19.322 0.3927 -0.0829 1.7260 39721TIP3 OH229225 8.048 10.256 19.792 0.2349 0.0151 -0.3511 39721TIP3 H129226 8.074 10.238 19.702 1.1960 -1.5600 0.1878 39721TIP3 H229227 8.125 10.297 19.831 -0.0892 0.4616 -0.1736 39722TIP3 OH229228 7.984 3.018 20.782 -0.1478 0.2825 -0.2248 39722TIP3 H129229 8.016 2.948 20.725 0.3838 1.7860 -1.8504 39722TIP3 H229230 8.022 2.998 20.868 1.8485 -0.2130 -1.1650 39723TIP3 OH229231 7.839 4.853 20.131 0.4195 -0.1887 0.0660 39723TIP3 H129232 7.875 4.941 20.133 0.0315 0.0318 -1.3571 39723TIP3 H229233 7.815 4.839 20.039 -1.3244 -1.0361 0.6015 39724TIP3 OH229234 6.169 6.210 20.485 0.3273 -0.5097 0.0905 39724TIP3 H129235 6.113 6.136 20.461 -2.2802 0.7221 1.9847 39724TIP3 H229236 6.233 6.173 20.546 1.6541 -1.9122 -2.0185 39725TIP3 OH229237 5.839 5.493 0.689 0.6509 0.1644 -0.1939 39725TIP3 H129238 5.886 5.575 0.702 0.1918 0.6872 -1.6393 39725TIP3 H229239 5.812 5.467 0.777 -1.6686 3.0478 0.0933 39726TIP3 OH229240 10.190 9.004 2.360 -0.2430 0.2253 0.1744 39726TIP3 H129241 10.114 9.048 2.399 -0.0704 1.7549 -1.0957 39726TIP3 H229242 10.263 9.030 2.416 -0.3419 0.4973 0.1833 39727TIP3 OH229243 1.566 5.913 1.030 -0.2078 0.4426 -0.4783 39727TIP3 H129244 1.599 5.923 0.941 -1.0984 0.8612 -0.7651 39727TIP3 H229245 1.574 5.819 1.048 0.2258 0.3972 -0.8928 39728TIP3 OH229246 4.715 0.425 2.822 0.2628 -0.2893 -0.2987 39728TIP3 H129247 4.657 0.436 2.897 -0.4789 -0.1425 -0.8845 39728TIP3 H229248 4.695 0.338 2.788 -0.0909 0.0231 -0.9000 39729TIP3 OH229249 1.265 10.315 0.729 -0.3003 -0.0924 0.9911 39729TIP3 H129250 1.217 10.381 0.680 -0.8308 -0.7542 0.5993 39729TIP3 H229251 1.204 10.284 0.796 -0.1364 -0.3366 1.0313 39730TIP3 OH229252 2.659 8.188 22.226 -0.1394 -0.7342 -0.0391 39730TIP3 H129253 2.654 8.107 22.276 -0.7445 -0.6688 0.0153 39730TIP3 H229254 2.706 8.165 22.146 1.1029 -0.7692 0.6847 39731TIP3 OH229255 6.965 6.582 2.711 0.4840 -0.3454 -0.4305 39731TIP3 H129256 6.949 6.553 2.621 -0.4612 0.2683 -0.4750 39731TIP3 H229257 6.969 6.501 2.762 2.7359 -0.8109 -1.2420 39732TIP3 OH229258 4.512 0.506 18.918 0.2527 -0.1871 0.4627 39732TIP3 H129259 4.467 0.570 18.973 -0.9437 -1.5905 1.1993 39732TIP3 H229260 4.603 0.537 18.913 -0.8210 3.2052 -1.7409 39733TIP3 OH229261 6.313 9.325 19.313 -0.8026 -0.2673 -0.2718 39733TIP3 H129262 6.366 9.368 19.246 -0.1869 -1.5095 -0.6077 39733TIP3 H229263 6.225 9.361 19.302 -0.3820 0.6379 -0.7569 39734TIP3 OH229264 11.424 2.610 22.416 -0.0604 0.2595 0.0722 39734TIP3 H129265 11.508 2.566 22.413 -0.8435 -1.3626 0.5805 39734TIP3 H229266 11.425 2.671 22.343 2.0372 1.2334 0.8507 39735TIP3 OH229267 4.474 10.678 21.874 0.4663 -0.5612 0.0134 39735TIP3 H129268 4.532 10.754 21.869 -2.5635 2.0739 1.2138 39735TIP3 H229269 4.471 10.656 21.968 -0.8619 -0.2024 0.0866 39736TIP3 OH229270 3.301 4.051 22.242 -0.2088 0.3246 0.0076 39736TIP3 H129271 3.308 3.956 22.231 -2.1421 0.2219 -0.7300 39736TIP3 H229272 3.235 4.078 22.178 -1.0125 1.9161 1.4248 39737TIP3 OH229273 2.914 8.469 21.715 -0.5992 -0.4498 0.1778 39737TIP3 H129274 2.992 8.482 21.768 -0.5972 -1.1359 0.3500 39737TIP3 H229275 2.902 8.552 21.668 1.2761 -0.9307 -1.2600 39738TIP3 OH229276 9.988 6.136 21.852 -0.7526 0.3707 -0.2906 39738TIP3 H129277 10.044 6.064 21.879 -0.1241 1.3308 1.0683 39738TIP3 H229278 9.902 6.114 21.887 -0.1852 1.0734 1.6641 39739TIP3 OH229279 11.451 6.149 1.486 0.8063 -0.1341 0.0164 39739TIP3 H129280 11.490 6.226 1.526 0.2482 -0.3210 0.9622 39739TIP3 H229281 11.384 6.184 1.426 0.0814 0.1193 0.9485 39740TIP3 OH229282 4.374 7.799 1.460 -0.1993 0.3645 0.1776 39740TIP3 H129283 4.419 7.735 1.406 -1.1244 0.4989 -0.7730 39740TIP3 H229284 4.281 7.775 1.456 -0.4505 1.1731 0.6071 39741TIP3 OH229285 0.206 11.280 21.793 0.0832 0.5222 -0.0515 39741TIP3 H129286 0.189 11.355 21.850 -0.0093 0.5624 -0.1332 39741TIP3 H229287 0.130 11.275 21.736 -0.6129 -0.5310 0.9160 39742TIP3 OH229288 7.024 8.106 3.481 0.0193 0.4032 0.7639 39742TIP3 H129289 7.099 8.060 3.444 -0.5443 1.1233 -1.4499 39742TIP3 H229290 7.000 8.170 3.414 -0.6961 2.2844 2.7170 39743TIP3 OH229291 4.786 10.925 20.856 -0.2172 -0.4848 -0.7989 39743TIP3 H129292 4.812 10.847 20.906 2.4380 0.5469 -0.4046 39743TIP3 H229293 4.827 10.913 20.770 -1.6872 -0.5212 -1.5278 39744TIP3 OH229294 10.801 6.324 20.833 1.0502 0.5713 0.4495 39744TIP3 H129295 10.818 6.233 20.807 -2.5541 0.0906 -0.8302 39744TIP3 H229296 10.883 6.369 20.817 2.7616 -2.2882 0.3837 39745TIP3 OH229297 9.501 5.291 19.760 0.2952 0.3621 0.1139 39745TIP3 H129298 9.585 5.300 19.715 0.5434 -0.8445 0.3263 39745TIP3 H229299 9.489 5.375 19.805 0.9091 0.9065 -0.7099 39746TIP3 OH229300 6.956 10.149 1.980 0.0007 0.5501 0.2182 39746TIP3 H129301 6.969 10.244 1.981 0.5106 0.4822 0.0432 39746TIP3 H229302 6.891 10.135 1.911 0.2873 0.7245 -0.0881 39747TIP3 OH229303 10.731 0.059 0.114 -0.3829 -0.1621 -0.0423 39747TIP3 H129304 10.806 0.035 0.169 -0.2341 -0.6541 -0.4464 39747TIP3 H229305 10.712 0.150 0.136 0.8537 0.2273 -0.5224 39748TIP3 OH229306 2.639 7.431 21.582 0.4074 -0.3234 -0.6351 39748TIP3 H129307 2.713 7.480 21.546 0.8765 0.0475 0.7326 39748TIP3 H229308 2.676 7.385 21.658 -0.4527 -1.2851 -0.7769 39749TIP3 OH229309 1.882 9.879 0.816 -0.0259 -0.2232 -0.0127 39749TIP3 H129310 1.820 9.924 0.759 -0.6917 -2.4120 -1.1675 39749TIP3 H229311 1.961 9.870 0.763 -0.3481 -1.4913 -0.3274 39750TIP3 OH229312 0.124 10.258 1.742 -0.4692 0.7187 -0.1713 39750TIP3 H129313 0.060 10.322 1.772 -0.2265 1.7432 -1.7169 39750TIP3 H229314 0.088 10.173 1.768 -3.1630 1.1273 -2.1563 39751TIP3 OH229315 7.810 1.588 19.014 0.4577 0.1730 -0.2120 39751TIP3 H129316 7.823 1.515 18.955 0.4298 -0.0843 0.1005 39751TIP3 H229317 7.826 1.666 18.960 -0.2130 -0.0367 -0.7210 39752TIP3 OH229318 9.592 9.899 3.675 0.3823 -0.5126 -0.6094 39752TIP3 H129319 9.636 9.840 3.736 1.0115 0.1004 -0.4618 39752TIP3 H229320 9.518 9.934 3.725 1.3289 0.5641 0.0694 39753TIP3 OH229321 4.110 1.798 3.572 0.4549 -0.2857 -0.3191 39753TIP3 H129322 4.185 1.856 3.574 0.5473 -0.3747 2.3996 39753TIP3 H229323 4.040 1.847 3.615 -0.7050 -0.6886 -1.6519 39754TIP3 OH229324 1.791 6.008 1.168 0.3195 -0.2370 -0.5170 39754TIP3 H129325 1.719 6.016 1.106 -0.9238 1.2330 1.0310 39754TIP3 H229326 1.771 6.070 1.238 2.1721 -1.0767 0.8786 39755TIP3 OH229327 8.963 1.357 18.591 0.0197 -0.0734 0.4772 39755TIP3 H129328 8.959 1.451 18.574 -0.2493 -0.0058 0.9008 39755TIP3 H229329 9.020 1.349 18.668 0.0986 -0.2611 0.3982 39756TIP3 OH229330 10.491 10.612 20.257 0.0102 0.4204 -0.5316 39756TIP3 H129331 10.561 10.675 20.244 -0.1281 1.0852 1.5595 39756TIP3 H229332 10.411 10.664 20.260 -0.4442 -0.1840 -1.5355 39757TIP3 OH229333 3.820 3.076 2.959 0.6609 0.0972 0.0506 39757TIP3 H129334 3.832 2.992 3.004 -2.4636 -0.6117 -0.2068 39757TIP3 H229335 3.779 3.132 3.024 -1.9264 -0.2601 -1.1568 39758TIP3 OH229336 3.016 8.578 2.592 0.2657 -0.1594 0.2475 39758TIP3 H129337 3.079 8.636 2.634 0.4827 0.4314 -0.8547 39758TIP3 H229338 3.060 8.493 2.588 1.1713 0.3350 -0.8611 39759TIP3 OH229339 9.921 6.778 21.409 -0.6676 -0.2187 -0.0605 39759TIP3 H129340 9.987 6.845 21.393 -1.6727 0.7090 -0.4302 39759TIP3 H229341 9.939 6.711 21.343 0.1582 -0.1775 0.1151 39760TIP3 OH229342 5.305 6.146 22.363 0.2478 0.5664 0.4742 39760TIP3 H129343 5.242 6.214 22.387 0.3428 -0.0498 2.6644 39760TIP3 H229344 5.266 6.065 22.395 0.9900 -0.1772 -0.4492 39761TIP3 OH229345 0.615 11.558 0.629 -0.1296 0.2819 0.2405 39761TIP3 H129346 0.541 11.617 0.642 -0.4152 -0.3590 1.7982 39761TIP3 H229347 0.575 11.473 0.612 0.2185 -0.0510 0.9992 39762TIP3 OH229348 2.319 10.357 3.041 0.2604 -0.1939 -0.8345 39762TIP3 H129349 2.291 10.418 2.971 -1.5211 0.0229 0.0045 39762TIP3 H229350 2.342 10.277 2.995 -0.8919 -0.0548 -1.7148 39763TIP3 OH229351 10.839 9.513 19.347 0.0099 0.6930 -0.0936 39763TIP3 H129352 10.821 9.428 19.389 2.7642 0.2492 0.3784 39763TIP3 H229353 10.790 9.510 19.265 -1.8917 -0.3026 0.9952 39764TIP3 OH229354 3.662 11.007 20.665 -0.3348 -0.2213 -0.6102 39764TIP3 H129355 3.685 11.064 20.592 -0.0100 0.6334 0.1418 39764TIP3 H229356 3.746 10.973 20.697 -0.2484 1.1000 0.6879 39765TIP3 OH229357 9.727 7.347 0.535 -0.3900 -0.9016 0.5496 39765TIP3 H129358 9.659 7.314 0.477 -0.5487 1.1896 -0.5559 39765TIP3 H229359 9.759 7.426 0.492 -0.6995 0.9238 3.4002 39766TIP3 OH229360 5.687 1.542 20.147 0.3166 0.1722 0.0282 39766TIP3 H129361 5.682 1.492 20.065 0.4457 -1.5976 1.0578 39766TIP3 H229362 5.754 1.498 20.198 -2.4131 -1.2464 2.6770 39767TIP3 OH229363 9.378 0.441 21.386 -0.1207 0.6033 0.2742 39767TIP3 H129364 9.401 0.428 21.294 1.5922 -0.9607 0.8731 39767TIP3 H229365 9.295 0.395 21.396 0.2848 -0.2538 -0.2297 39768TIP3 OH229366 9.531 11.271 18.823 -0.3945 0.0755 0.1874 39768TIP3 H129367 9.578 11.355 18.821 -1.0891 0.4886 -2.3122 39768TIP3 H229368 9.580 11.215 18.764 -0.2720 -1.1335 1.3936 39769TIP3 OH229369 10.850 5.488 19.258 0.5777 -0.0555 0.5402 39769TIP3 H129370 10.789 5.472 19.330 -0.3446 0.2464 -0.1485 39769TIP3 H229371 10.816 5.436 19.186 1.8879 -0.9044 0.5026 39770TIP3 OH229372 6.053 4.535 2.725 -0.1238 0.3383 0.4769 39770TIP3 H129373 6.096 4.450 2.721 -2.8317 -1.1702 0.8193 39770TIP3 H229374 6.111 4.590 2.778 1.3857 -1.4813 0.7952 39771TIP3 OH229375 3.208 0.883 2.523 0.5041 0.3686 0.1384 39771TIP3 H129376 3.186 0.923 2.607 -0.6223 -0.0488 0.0560 39771TIP3 H229377 3.239 0.955 2.469 -0.0227 0.8594 0.4877 39772TIP3 OH229378 7.005 0.788 3.531 -0.0431 0.7060 -0.0377 39772TIP3 H129379 7.081 0.847 3.527 -0.4757 1.3446 0.8727 39772TIP3 H229380 6.931 0.846 3.546 -0.7783 0.1218 -1.2848 39773TIP3 OH229381 7.898 8.004 2.234 0.0705 -0.0239 -0.4782 39773TIP3 H129382 7.823 7.964 2.190 -0.8060 1.6333 -0.5645 39773TIP3 H229383 7.966 8.008 2.167 -0.7412 1.0739 -1.2536 39774TIP3 OH229384 7.716 6.722 19.841 -0.3677 -0.3211 0.1403 39774TIP3 H129385 7.780 6.653 19.825 0.4914 1.0408 -3.0982 39774TIP3 H229386 7.763 6.788 19.891 0.0091 -0.3957 -0.1151 39775TIP3 OH229387 10.951 5.727 0.947 0.5572 -0.2768 0.1807 39775TIP3 H129388 10.900 5.749 0.869 0.8610 1.0728 0.3500 39775TIP3 H229389 10.899 5.659 0.990 -0.9387 0.8050 0.1642 39776TIP3 OH229390 7.277 8.402 22.468 0.1222 0.1173 -0.1031 39776TIP3 H129391 7.263 8.427 22.560 1.5472 0.6970 -0.0208 39776TIP3 H229392 7.279 8.307 22.469 -0.0461 0.1171 0.4511 39777TIP3 OH229393 2.929 6.235 19.485 -0.3208 -0.4437 0.0917 39777TIP3 H129394 2.940 6.326 19.458 1.3048 -0.2843 1.1390 39777TIP3 H229395 3.001 6.219 19.546 0.0854 -2.7401 -0.8694 39778TIP3 OH229396 0.611 3.014 21.669 0.2684 -0.2789 -0.0569 39778TIP3 H129397 0.534 3.017 21.612 0.5927 -0.6641 -0.5259 39778TIP3 H229398 0.670 3.079 21.632 -0.0855 0.4825 0.6924 39779TIP3 OH229399 9.374 8.414 19.722 0.5207 -0.1441 -0.0780 39779TIP3 H129400 9.398 8.506 19.712 -0.9305 0.1370 -1.3396 39779TIP3 H229401 9.286 8.408 19.686 1.1920 -2.3351 -1.5622 39780TIP3 OH229402 5.060 9.442 20.825 -0.2995 -0.1243 0.1575 39780TIP3 H129403 5.116 9.367 20.806 0.0827 0.6499 -2.0794 39780TIP3 H229404 5.119 9.517 20.825 -1.1440 0.5979 -1.3995 39781TIP3 OH229405 4.518 10.550 1.734 0.4738 0.2494 0.0406 39781TIP3 H129406 4.437 10.553 1.682 -0.4523 -0.5681 1.3708 39781TIP3 H229407 4.583 10.514 1.674 -0.3467 0.1160 -0.8121 39782TIP3 OH229408 4.212 4.159 21.030 0.0555 -0.6145 -0.0215 39782TIP3 H129409 4.291 4.139 20.980 0.6301 0.9216 0.2074 39782TIP3 H229410 4.245 4.194 21.113 -0.8637 -0.2670 0.2107 39783TIP3 OH229411 9.082 7.760 19.496 0.7432 -0.1983 -0.2532 39783TIP3 H129412 9.175 7.759 19.475 1.1437 -0.8607 1.4395 39783TIP3 H229413 9.074 7.706 19.574 -1.4269 -2.2781 -1.7789 39784TIP3 OH229414 5.195 3.801 1.529 0.3668 0.1376 0.1397 39784TIP3 H129415 5.281 3.787 1.568 0.9917 -1.4079 -1.6603 39784TIP3 H229416 5.133 3.759 1.589 1.2263 -1.5625 -0.1191 39785TIP3 OH229417 2.691 1.645 1.587 -0.5407 0.5198 -0.0334 39785TIP3 H129418 2.694 1.741 1.581 -0.7836 0.5191 -0.1839 39785TIP3 H229419 2.783 1.618 1.585 -0.4006 0.8249 1.3422 39786TIP3 OH229420 7.581 8.142 2.898 0.2398 -0.0740 0.4871 39786TIP3 H129421 7.495 8.175 2.924 0.1364 0.7239 -0.7730 39786TIP3 H229422 7.641 8.178 2.963 -0.0905 1.3011 0.0679 39787TIP3 OH229423 9.779 10.216 21.412 -0.0137 0.8277 -0.1773 39787TIP3 H129424 9.853 10.159 21.436 -0.3524 -0.2054 -1.4611 39787TIP3 H229425 9.750 10.182 21.327 -2.3475 0.8360 0.5618 39788TIP3 OH229426 11.031 3.141 2.589 -0.0518 0.6356 0.7589 39788TIP3 H129427 11.053 3.143 2.683 0.9103 -1.7089 0.6475 39788TIP3 H229428 11.116 3.132 2.545 -0.6443 -0.6971 -0.1753 39789TIP3 OH229429 10.402 2.211 3.341 -0.3843 0.2758 -0.2173 39789TIP3 H129430 10.479 2.207 3.284 -0.2729 -1.4545 -0.0022 39789TIP3 H229431 10.431 2.259 3.418 0.2863 0.2301 -0.4345 39790TIP3 OH229432 11.350 11.197 19.934 0.5768 0.0097 -0.2794 39790TIP3 H129433 11.268 11.246 19.937 -0.9419 -2.2161 -1.8835 39790TIP3 H229434 11.387 11.206 20.022 -1.8032 0.4259 0.7461 39791TIP3 OH229435 1.725 4.294 20.679 -0.3512 0.4440 -0.0273 39791TIP3 H129436 1.661 4.239 20.634 1.1518 -0.9777 -0.5196 39791TIP3 H229437 1.806 4.281 20.630 -0.2907 4.7248 -1.4974 39792TIP3 OH229438 8.168 1.204 20.391 -0.7831 -0.0898 0.2913 39792TIP3 H129439 8.110 1.247 20.454 -0.6787 0.1387 0.2324 39792TIP3 H229440 8.255 1.237 20.411 -0.7206 -0.1644 0.1526 39793TIP3 OH229441 2.200 1.583 0.443 0.8498 -0.3781 -0.3395 39793TIP3 H129442 2.155 1.501 0.461 -0.3223 0.3466 0.1701 39793TIP3 H229443 2.168 1.609 0.357 0.5008 -0.0079 -0.1031 39794TIP3 OH229444 3.891 3.860 19.011 0.8822 -0.8096 -0.3495 39794TIP3 H129445 3.857 3.847 18.923 -1.7122 -1.3461 0.6470 39794TIP3 H229446 3.845 3.796 19.065 0.8649 0.8448 1.7416 39795TIP3 OH229447 3.853 11.006 20.040 0.1670 -0.1064 -0.1703 39795TIP3 H129448 3.764 10.973 20.028 1.0762 -3.3171 0.7892 39795TIP3 H229449 3.905 10.961 19.974 1.0971 1.9979 -0.9606 39796TIP3 OH229450 9.085 8.484 22.090 -0.1114 0.3653 -0.0619 39796TIP3 H129451 9.128 8.408 22.052 -1.3952 0.5368 -2.0243 39796TIP3 H229452 9.065 8.459 22.180 2.1349 -0.4630 0.2670 39797TIP3 OH229453 6.634 9.260 0.858 0.3673 -0.4180 0.4073 39797TIP3 H129454 6.690 9.239 0.783 -0.4049 -1.2167 0.0354 39797TIP3 H229455 6.670 9.209 0.930 0.2011 -0.8327 0.1985 39798TIP3 OH229456 5.584 6.056 4.307 -0.2664 -0.0404 0.3355 39798TIP3 H129457 5.497 6.016 4.308 -0.7722 1.0304 1.3940 39798TIP3 H229458 5.628 6.017 4.382 -0.7812 1.3779 1.4065 39799TIP3 OH229459 3.154 1.680 1.070 0.7866 -0.1449 -0.2570 39799TIP3 H129460 3.104 1.717 0.998 -0.7645 -3.2481 -0.9543 39799TIP3 H229461 3.243 1.713 1.057 0.1727 0.7592 -2.5748 39800TIP3 OH229462 5.589 10.827 0.858 -0.2873 0.1566 0.3246 39800TIP3 H129463 5.522 10.876 0.905 0.3939 1.2992 0.1433 39800TIP3 H229464 5.669 10.877 0.872 0.5170 -1.1170 0.4374 39801TIP3 OH229465 6.601 3.086 0.940 0.1140 -0.4173 0.1714 39801TIP3 H129466 6.653 3.035 0.878 -1.0574 -1.5499 0.0980 39801TIP3 H229467 6.629 3.055 1.027 1.4791 0.8997 0.2398 39802TIP3 OH229468 10.922 10.365 20.201 0.2145 0.1826 -0.0704 39802TIP3 H129469 10.938 10.444 20.253 -1.2641 0.9449 -0.7221 39802TIP3 H229470 10.853 10.319 20.249 -0.4901 0.4136 -0.8461 39803TIP3 OH229471 2.032 11.173 20.602 0.7059 0.1364 0.0425 39803TIP3 H129472 2.069 11.200 20.518 1.1602 0.6038 0.3900 39803TIP3 H229473 2.064 11.084 20.615 0.6120 0.0527 -0.2910 39804TIP3 OH229474 0.810 3.998 20.831 0.3949 0.2365 0.1498 39804TIP3 H129475 0.753 3.930 20.796 0.5831 -0.2138 0.6991 39804TIP3 H229476 0.753 4.074 20.843 0.1690 0.1613 -0.4077 39805TIP3 OH229477 0.260 2.766 0.198 0.5649 0.1225 -0.0466 39805TIP3 H129478 0.214 2.848 0.220 0.8170 -0.1524 1.6463 39805TIP3 H229479 0.216 2.700 0.250 1.7839 -0.4439 0.2832 39806TIP3 OH229480 2.375 4.869 19.158 0.0081 -0.4803 0.0314 39806TIP3 H129481 2.341 4.825 19.080 -0.2645 -0.4283 0.1197 39806TIP3 H229482 2.467 4.885 19.138 -0.7487 2.5074 -1.6401 39807TIP3 OH229483 6.403 9.462 21.209 0.7256 -0.1764 0.0157 39807TIP3 H129484 6.483 9.514 21.207 0.2219 0.6072 0.1224 39807TIP3 H229485 6.351 9.500 21.279 -0.2307 0.0514 -0.8103 39808TIP3 OH229486 5.885 8.541 1.940 -0.2867 0.0161 0.4537 39808TIP3 H129487 5.910 8.610 1.878 2.0466 -1.5677 -0.5343 39808TIP3 H229488 5.920 8.570 2.024 0.8997 -0.0315 -0.0011 39809TIP3 OH229489 9.891 7.999 1.561 -0.2151 0.0644 -0.0899 39809TIP3 H129490 9.925 7.993 1.472 -1.8771 1.2819 -0.8567 39809TIP3 H229491 9.936 7.929 1.608 0.6173 -0.6829 -1.8919 39810TIP3 OH229492 2.838 4.973 19.594 -0.1713 0.6603 -0.0937 39810TIP3 H129493 2.816 4.909 19.526 1.4071 -0.0187 0.0035 39810TIP3 H229494 2.868 5.050 19.545 -1.8067 1.2631 -0.2035 39811TIP3 OH229495 4.081 6.019 19.131 0.2893 -0.2290 -0.3147 39811TIP3 H129496 4.048 6.006 19.220 -1.3410 0.8861 -0.7032 39811TIP3 H229497 4.003 6.044 19.080 1.5594 1.4963 -1.5305 39812TIP3 OH229498 2.954 7.153 19.997 0.8527 -0.3010 -0.2708 39812TIP3 H129499 2.913 7.085 20.050 0.6572 0.4669 0.5835 39812TIP3 H229500 3.042 7.162 20.033 0.6240 0.4233 0.1301 39813TIP3 OH229501 5.915 10.917 2.843 0.2872 -0.9150 -0.3168 39813TIP3 H129502 5.872 10.971 2.908 -0.2391 2.1766 -2.9509 39813TIP3 H229503 6.001 10.956 2.832 1.1293 -2.6230 -0.1173 39814TIP3 OH229504 6.201 6.049 21.219 -0.0625 -0.0906 0.3430 39814TIP3 H129505 6.167 6.134 21.191 -1.2608 -0.6789 -0.0218 39814TIP3 H229506 6.176 6.042 21.311 -0.3585 -0.2388 0.2523 39815TIP3 OH229507 4.298 8.707 0.698 -0.2538 0.3984 0.1387 39815TIP3 H129508 4.373 8.740 0.747 -1.1043 1.1213 0.9807 39815TIP3 H229509 4.260 8.784 0.657 0.1736 -0.1299 -1.3411 39816TIP3 OH229510 2.934 8.170 19.593 0.3505 0.6875 0.0422 39816TIP3 H129511 2.842 8.196 19.582 0.4846 1.5280 0.7851 39816TIP3 H229512 2.965 8.223 19.666 1.3673 0.2325 -0.0463 39817TIP3 OH229513 4.253 8.178 3.159 0.2427 -0.1868 -0.1129 39817TIP3 H129514 4.246 8.120 3.235 -1.5571 0.6272 0.3913 39817TIP3 H229515 4.307 8.251 3.190 -0.4353 0.1128 0.3738 39818TIP3 OH229516 7.695 0.639 19.350 -0.4201 -0.3822 0.6847 39818TIP3 H129517 7.714 0.696 19.275 0.0662 -0.7593 0.5111 39818TIP3 H229518 7.636 0.690 19.405 -0.8602 -0.1320 -0.0002 39819TIP3 OH229519 2.398 5.121 20.971 -0.2117 0.1097 -0.3253 39819TIP3 H129520 2.412 5.202 21.020 0.8120 0.4189 -1.1019 39819TIP3 H229521 2.473 5.115 20.912 -0.0415 -1.6466 0.0179 39820TIP3 OH229522 9.975 3.887 21.644 -0.4099 -0.0723 -0.3348 39820TIP3 H129523 9.957 3.810 21.589 2.5414 -0.4630 -0.8890 39820TIP3 H229524 9.946 3.861 21.731 1.4452 -2.3046 -0.2827 39821TIP3 OH229525 6.685 11.537 21.831 -0.4415 -0.1043 0.2665 39821TIP3 H129526 6.621 11.567 21.767 -0.4124 -1.2294 -0.3200 39821TIP3 H229527 6.638 11.540 21.915 -0.9679 -0.0520 -0.0248 39822TIP3 OH229528 8.621 4.727 3.744 0.3210 -0.5624 0.1007 39822TIP3 H129529 8.639 4.818 3.721 -0.9428 0.4199 2.5383 39822TIP3 H229530 8.625 4.680 3.661 0.4300 1.8077 -1.3497 39823TIP3 OH229531 0.880 5.840 0.730 -0.1123 -0.3452 -0.2235 39823TIP3 H129532 0.974 5.823 0.727 -0.3535 -1.9774 0.3625 39823TIP3 H229533 0.868 5.892 0.810 0.2664 -0.1551 -0.2855 39824TIP3 OH229534 8.647 10.758 21.676 -0.1185 0.8677 0.1401 39824TIP3 H129535 8.643 10.696 21.750 0.6893 -0.2526 -0.7171 39824TIP3 H229536 8.565 10.808 21.683 0.2032 1.2278 2.1367 39825TIP3 OH229537 4.196 6.279 2.349 0.0879 -0.3577 -0.0267 39825TIP3 H129538 4.268 6.274 2.286 -1.2867 1.5916 -1.9034 39825TIP3 H229539 4.119 6.250 2.299 -0.8406 -0.0934 1.1976 39826TIP3 OH229540 4.586 10.515 19.355 0.4539 -0.1781 0.1445 39826TIP3 H129541 4.638 10.435 19.355 0.5946 -0.1350 -1.7409 39826TIP3 H229542 4.644 10.582 19.319 -0.2391 0.3497 -0.0140 39827TIP3 OH229543 5.647 4.312 21.122 0.4880 0.1444 -0.1047 39827TIP3 H129544 5.599 4.352 21.195 -0.0991 -0.3705 -0.1948 39827TIP3 H229545 5.715 4.260 21.165 -0.4801 -0.9775 0.1612 39828TIP3 OH229546 5.292 2.561 22.329 -0.0798 0.1255 0.5562 39828TIP3 H129547 5.281 2.623 22.401 0.8854 -0.5117 1.2743 39828TIP3 H229548 5.267 2.476 22.365 -1.0319 0.0187 -0.3119 39829TIP3 OH229549 10.163 8.749 22.130 -0.4227 0.0212 -0.4499 39829TIP3 H129550 10.219 8.710 22.063 -0.5658 -0.7251 -0.1516 39829TIP3 H229551 10.102 8.805 22.082 1.9016 2.5875 -0.6143 39830TIP3 OH229552 9.052 4.209 2.014 -0.3817 -0.0378 -0.6690 39830TIP3 H129553 9.041 4.274 1.944 0.4932 0.7590 -0.0886 39830TIP3 H229554 9.135 4.166 1.994 -0.9501 -0.9991 -1.0443 39831TIP3 OH229555 7.273 5.573 18.998 -0.0440 0.2216 0.3736 39831TIP3 H129556 7.271 5.519 19.077 -0.1004 -0.7047 -0.2449 39831TIP3 H229557 7.356 5.551 18.956 -0.7117 -0.4873 -0.6246 39832TIP3 OH229558 1.261 4.327 1.697 0.2303 0.3779 -0.0742 39832TIP3 H129559 1.329 4.295 1.755 -0.6574 -1.0216 0.2609 39832TIP3 H229560 1.190 4.355 1.755 -0.6035 -0.8900 -0.4241 39833TIP3 OH229561 9.462 8.953 21.391 0.2040 0.0035 0.1078 39833TIP3 H129562 9.441 8.918 21.478 0.8654 1.1728 0.7724 39833TIP3 H229563 9.377 8.958 21.347 -0.1576 -0.5311 0.7165 39834TIP3 OH229564 10.401 9.305 21.285 0.1456 -0.6877 -0.1052 39834TIP3 H129565 10.345 9.252 21.343 0.8442 -1.2045 0.1045 39834TIP3 H229566 10.346 9.321 21.209 -0.7765 -0.0376 0.6612 39835TIP3 OH229567 1.309 8.843 0.232 -0.4081 -0.0596 -0.2866 39835TIP3 H129568 1.253 8.838 0.154 0.1723 -0.9141 -0.6624 39835TIP3 H229569 1.258 8.895 0.294 -0.9331 0.5382 -1.1894 39836TIP3 OH229570 6.349 6.603 2.293 0.3562 -0.3189 -0.1526 39836TIP3 H129571 6.362 6.675 2.356 0.7008 0.0461 -0.6298 39836TIP3 H229572 6.298 6.643 2.222 -0.7630 -0.9491 0.2787 39837TIP3 OH229573 9.082 7.266 0.650 0.1296 0.8260 -0.3109 39837TIP3 H129574 9.141 7.191 0.653 -0.7850 -0.0237 -1.8768 39837TIP3 H229575 9.107 7.319 0.725 1.8976 -0.2202 -0.0850 39838TIP3 OH229576 1.051 7.337 20.046 -0.2256 0.4923 0.5348 39838TIP3 H129577 1.043 7.247 20.080 -1.1581 0.5092 0.3801 39838TIP3 H229578 1.015 7.332 19.958 2.1053 0.4701 -0.4857 39839TIP3 OH229579 9.345 7.675 22.395 -0.2762 0.8158 0.3165 39839TIP3 H129580 9.288 7.640 22.463 1.8172 -1.4081 1.0746 39839TIP3 H229581 9.428 7.693 22.439 0.2385 2.1565 -1.1033 39840TIP3 OH229582 6.490 4.537 1.080 -0.1918 -0.0691 0.3060 39840TIP3 H129583 6.450 4.607 1.029 0.7700 -0.8877 -1.6687 39840TIP3 H229584 6.484 4.567 1.171 -1.2042 1.8310 -0.3352 39841TIP3 OH229585 8.374 10.246 21.961 -0.2725 0.4675 0.1694 39841TIP3 H129586 8.455 10.207 21.994 -0.1054 0.8232 0.1835 39841TIP3 H229587 8.384 10.245 21.866 -1.3052 -1.7652 0.0138 39842TIP3 OH229588 10.340 11.186 4.053 -0.0097 -0.2800 0.3021 39842TIP3 H129589 10.375 11.168 3.965 0.8441 -0.3552 0.6480 39842TIP3 H229590 10.408 11.240 4.095 -1.9395 2.8935 -0.3059 39843TIP3 OH229591 4.378 9.986 3.393 -0.1996 0.1457 0.2351 39843TIP3 H129592 4.380 9.955 3.484 -2.8249 -0.0636 0.2775 39843TIP3 H229593 4.402 10.078 3.398 -0.7733 0.2514 1.1975 39844TIP3 OH229594 10.397 6.766 18.538 -0.1943 0.0131 0.2163 39844TIP3 H129595 10.378 6.682 18.580 -0.1713 -0.9263 -1.5588 39844TIP3 H229596 10.487 6.757 18.507 1.1374 2.0970 3.1251 39845TIP3 OH229597 11.199 0.716 20.760 -0.0638 0.0686 -0.4572 39845TIP3 H129598 11.220 0.636 20.807 -1.4520 -0.3248 -0.4682 39845TIP3 H229599 11.217 0.695 20.668 -2.0353 -0.8626 -0.6916 39846TIP3 OH229600 0.110 8.146 21.677 -0.0644 -0.6574 -0.1859 39846TIP3 H129601 0.069 8.132 21.762 0.8633 -0.1088 0.3617 39846TIP3 H229602 0.050 8.206 21.632 0.6109 0.9993 1.0126 39847TIP3 OH229603 4.353 9.871 21.557 -0.0549 0.5384 -0.0375 39847TIP3 H129604 4.362 9.930 21.632 0.8698 2.4156 -1.5415 39847TIP3 H229605 4.358 9.783 21.595 -2.0292 1.3424 2.3545 39848TIP3 OH229606 0.872 0.401 20.996 0.4319 -0.1617 0.0455 39848TIP3 H129607 0.930 0.328 21.018 0.1232 0.2641 2.6773 39848TIP3 H229608 0.923 0.479 21.019 0.4592 0.4741 -1.9846 39849TIP3 OH229609 6.365 6.827 20.424 0.8188 -0.3228 0.3761 39849TIP3 H129610 6.370 6.905 20.478 2.1597 -1.4563 1.9739 39849TIP3 H229611 6.301 6.850 20.355 1.5045 2.3054 0.4914 39850TIP3 OH229612 0.310 3.334 19.985 -0.2664 0.2193 -0.3182 39850TIP3 H129613 0.373 3.265 20.005 -0.1609 0.2244 -0.6171 39850TIP3 H229614 0.225 3.293 19.995 -0.2234 0.2907 0.3720 39851TIP3 OH229615 9.808 8.524 19.106 -0.8048 0.1191 0.2565 39851TIP3 H129616 9.729 8.506 19.054 -0.3667 -1.0613 -0.0281 39851TIP3 H229617 9.814 8.619 19.108 -0.2679 0.2558 -2.7679 39852TIP3 OH229618 9.880 3.112 1.366 0.7972 0.2664 -0.6963 39852TIP3 H129619 9.961 3.142 1.407 0.6992 -0.6527 0.2350 39852TIP3 H229620 9.908 3.051 1.298 0.9154 0.3539 -0.7233 39853TIP3 OH229621 8.506 7.982 19.630 -0.1032 1.1965 -0.4145 39853TIP3 H129622 8.411 7.994 19.638 -0.4377 -0.4158 -1.4188 39853TIP3 H229623 8.531 7.937 19.711 0.2611 3.6955 0.9390 39854TIP3 OH229624 0.532 8.668 1.784 0.1998 -0.5985 -0.6244 39854TIP3 H129625 0.620 8.636 1.805 -0.2365 -0.3801 1.8127 39854TIP3 H229626 0.489 8.594 1.743 0.7433 -1.5879 0.5078 39855TIP3 OH229627 8.701 8.534 4.260 -0.3131 -0.6047 -0.6478 39855TIP3 H129628 8.643 8.573 4.326 0.4193 1.6192 -1.2198 39855TIP3 H229629 8.762 8.480 4.311 -0.4916 0.1331 0.3874 39856TIP3 OH229630 10.256 3.696 0.102 0.1174 -0.4445 -0.0475 39856TIP3 H129631 10.290 3.783 0.123 0.4748 -0.4884 -0.4408 39856TIP3 H229632 10.209 3.669 0.181 0.7091 -0.2455 0.3744 39857TIP3 OH229633 8.839 7.800 21.632 0.5137 0.2618 0.5272 39857TIP3 H129634 8.839 7.780 21.538 0.6164 1.5878 0.2301 39857TIP3 H229635 8.795 7.725 21.671 1.3601 -0.7941 -0.4619 39858TIP3 OH229636 4.878 0.920 2.468 -0.1328 -0.1645 -0.1620 39858TIP3 H129637 4.807 0.874 2.513 0.6460 -0.9298 0.3186 39858TIP3 H229638 4.912 0.856 2.404 0.1009 0.2014 -0.4092 39859TIP3 OH229639 11.462 3.054 0.140 -0.5052 -0.6106 -0.0357 39859TIP3 H129640 11.514 3.134 0.129 -1.9475 0.2253 -1.3533 39859TIP3 H229641 11.458 3.040 0.234 -0.5341 1.1287 0.2524 39860TIP3 OH229642 0.904 5.680 21.351 -0.0261 0.5851 0.6843 39860TIP3 H129643 0.841 5.608 21.343 0.9964 -0.2733 -0.0230 39860TIP3 H229644 0.933 5.676 21.442 -0.0145 0.1273 0.6637 39861TIP3 OH229645 7.014 8.391 3.539 -0.2060 0.6595 -0.7154 39861TIP3 H129646 7.101 8.411 3.506 1.4818 -0.6363 2.5022 39861TIP3 H229647 6.994 8.304 3.504 1.7915 -0.9430 1.8207 39862TIP3 OH229648 7.285 0.218 3.130 0.4522 -0.4409 -0.0936 39862TIP3 H129649 7.356 0.156 3.147 0.2487 -0.4324 0.8115 39862TIP3 H229650 7.219 0.197 3.196 0.6060 1.0965 0.5821 39863TIP3 OH229651 8.470 6.311 20.324 -0.0661 0.3640 -0.1228 39863TIP3 H129652 8.495 6.337 20.235 1.4222 -1.0048 -0.1536 39863TIP3 H229653 8.497 6.220 20.330 -0.1467 0.4337 1.7458 39864TIP3 OH229654 6.473 3.878 20.852 -0.0516 -0.4671 0.7600 39864TIP3 H129655 6.531 3.953 20.861 -0.0499 -0.7141 5.1560 39864TIP3 H229656 6.531 3.803 20.840 0.1230 -0.1504 -0.5059 39865TIP3 OH229657 2.390 0.159 0.264 0.2586 -0.5398 0.1511 39865TIP3 H129658 2.413 0.250 0.285 0.4047 -0.7651 1.0156 39865TIP3 H229659 2.424 0.145 0.176 3.0844 -0.7158 1.1806 39866TIP3 OH229660 9.633 4.040 19.591 0.9512 -0.3230 0.1866 39866TIP3 H129661 9.673 3.961 19.555 1.7913 -0.4654 1.3776 39866TIP3 H229662 9.677 4.053 19.675 1.2239 1.7298 -0.2259 39867TIP3 OH229663 10.934 1.680 21.485 -0.3083 0.0521 0.3027 39867TIP3 H129664 10.995 1.649 21.551 1.8577 0.7605 -1.2626 39867TIP3 H229665 10.854 1.702 21.533 -1.3170 -5.5384 1.9191 39868TIP3 OH229666 1.650 0.961 22.339 -0.3643 -0.3743 -0.1653 39868TIP3 H129667 1.592 0.949 22.264 -0.8445 0.1665 0.1123 39868TIP3 H229668 1.601 0.924 22.413 -0.2984 -0.0347 0.0485 39869TIP3 OH229669 7.364 0.874 19.187 0.1443 0.1280 -0.0356 39869TIP3 H129670 7.397 0.897 19.274 -0.3375 1.7131 -0.2407 39869TIP3 H229671 7.402 0.939 19.128 -1.1031 0.3039 -0.6965 39870TIP3 OH229672 8.194 7.350 1.380 0.2648 0.3349 0.3882 39870TIP3 H129673 8.199 7.370 1.287 1.4420 -2.4126 -0.2487 39870TIP3 H229674 8.154 7.263 1.384 0.5640 0.2317 2.4262 39871TIP3 OH229675 10.704 7.181 0.020 0.5922 0.4563 -0.1600 39871TIP3 H129676 10.748 7.143 0.096 0.0476 -1.0057 -0.5481 39871TIP3 H229677 10.695 7.274 0.042 0.3741 0.0512 1.5909 39872TIP3 OH229678 0.813 4.524 2.244 0.3952 0.6129 -0.2336 39872TIP3 H129679 0.830 4.472 2.166 0.0950 1.5085 -0.9112 39872TIP3 H229680 0.786 4.460 2.310 -0.4814 -0.0432 -1.1922 39873TIP3 OH229681 3.142 10.591 19.133 0.1076 -0.4443 -0.5957 39873TIP3 H129682 3.066 10.534 19.123 -1.9346 2.1082 -0.4926 39873TIP3 H229683 3.131 10.659 19.067 1.3190 0.9854 0.5904 39874TIP3 OH229684 9.278 7.362 22.133 -0.0111 -0.1176 -0.3493 39874TIP3 H129685 9.254 7.365 22.040 0.6138 1.6804 -0.5039 39874TIP3 H229686 9.333 7.439 22.145 2.1272 -1.7630 0.9531 39875TIP3 OH229687 5.265 6.113 21.389 -0.7304 0.4968 -0.4238 39875TIP3 H129688 5.288 6.152 21.474 -1.1360 -1.4426 0.6449 39875TIP3 H229689 5.280 6.182 21.326 -0.6151 2.0880 1.2594 39876TIP3 OH229690 4.311 7.434 0.361 0.5067 -0.1931 0.4242 39876TIP3 H129691 4.273 7.490 0.293 1.7130 0.0591 -0.0655 39876TIP3 H229692 4.240 7.375 0.386 -0.3746 0.6490 -0.0404 39877TIP3 OH229693 8.634 6.640 22.199 0.4692 0.7297 0.2242 39877TIP3 H129694 8.593 6.688 22.127 0.3995 1.5134 0.7771 39877TIP3 H229695 8.639 6.703 22.271 0.5458 -0.0379 0.9118 39878TIP3 OH229696 5.338 6.289 3.336 -0.0901 -0.0450 0.2630 39878TIP3 H129697 5.319 6.199 3.309 -1.9379 0.6250 -0.8421 39878TIP3 H229698 5.362 6.334 3.255 0.8759 0.4622 0.8191 39879TIP3 OH229699 10.557 -0.010 3.348 0.0581 0.4841 -0.6739 39879TIP3 H129700 10.652 -0.002 3.352 -0.0500 1.4823 0.5831 39879TIP3 H229701 10.527 0.076 3.318 -0.5073 0.7063 0.4632 39880TIP3 OH229702 10.204 0.827 19.709 0.2656 0.3626 0.2060 39880TIP3 H129703 10.224 0.767 19.637 -1.4785 -0.3032 0.2328 39880TIP3 H229704 10.163 0.902 19.666 -0.8329 -0.0605 0.4848 39881TIP3 OH229705 1.884 11.534 0.815 0.4887 0.1030 -0.1704 39881TIP3 H129706 1.856 11.609 0.762 1.3608 0.9609 0.5462 39881TIP3 H229707 1.979 11.541 0.818 0.6537 -1.5242 -0.7712 39882TIP3 OH229708 10.904 11.557 3.954 -0.0993 -0.2986 -0.3054 39882TIP3 H129709 10.883 11.465 3.940 1.7955 -1.1320 1.8422 39882TIP3 H229710 10.993 11.567 3.920 -0.4884 0.9359 -1.0483 39883TIP3 OH229711 8.722 6.049 1.361 -0.0010 0.4333 0.1631 39883TIP3 H129712 8.734 6.095 1.278 1.5441 1.1445 0.7537 39883TIP3 H229713 8.685 5.964 1.335 -0.8535 1.1473 -1.1166 39884TIP3 OH229714 11.535 10.932 20.261 0.3515 -0.4918 -0.2457 39884TIP3 H129715 11.484 10.974 20.193 0.1018 0.1443 0.3212 39884TIP3 H229716 11.589 11.002 20.298 -1.7393 -0.0745 2.2755 39885TIP3 OH229717 2.441 11.239 21.531 0.0025 -0.2337 -0.2599 39885TIP3 H129718 2.416 11.294 21.457 -1.7896 -0.6872 -0.0395 39885TIP3 H229719 2.377 11.168 21.531 0.2752 -0.5230 1.4228 39886TIP3 OH229720 6.320 10.935 3.438 0.4098 -0.6210 -0.1527 39886TIP3 H129721 6.299 10.894 3.521 -1.4923 2.7041 1.1891 39886TIP3 H229722 6.236 10.941 3.392 0.7747 0.7366 -0.7113 39887TIP3 OH229723 0.053 8.734 1.458 0.0721 0.1095 -0.0489 39887TIP3 H129724 0.080 8.704 1.545 -2.4021 -1.2815 0.3574 39887TIP3 H229725 0.085 8.666 1.398 0.3664 0.2236 -0.0222 39888TIP3 OH229726 0.563 8.700 3.137 0.8413 0.7699 0.1350 39888TIP3 H129727 0.645 8.650 3.138 1.7814 2.1853 2.3351 39888TIP3 H229728 0.581 8.776 3.192 -2.2622 0.6513 1.5159 39889TIP3 OH229729 5.170 5.768 1.599 -0.9235 0.2925 -0.1156 39889TIP3 H129730 5.216 5.840 1.555 1.2058 -0.3985 0.8425 39889TIP3 H229731 5.139 5.712 1.528 2.0470 -0.5728 -0.8897 39890TIP3 OH229732 1.510 7.269 18.381 0.9552 0.0585 0.0493 39890TIP3 H129733 1.590 7.265 18.329 0.7476 1.1099 -0.3638 39890TIP3 H229734 1.454 7.201 18.343 0.5226 1.2737 -1.6277 39891TIP3 OH229735 7.171 9.053 21.832 -0.4813 0.2548 0.2606 39891TIP3 H129736 7.228 9.077 21.906 -1.1458 0.3274 0.7608 39891TIP3 H229737 7.211 9.095 21.756 0.2417 0.1420 0.5693 39892TIP3 OH229738 11.539 4.191 1.994 -0.0394 -0.0829 0.1411 39892TIP3 H129739 11.589 4.121 1.951 -1.3757 -0.1789 -1.3533 39892TIP3 H229740 11.460 4.200 1.941 -0.9113 1.0899 1.5729 39893TIP3 OH229741 4.020 10.473 22.220 -0.6815 0.1600 -0.1576 39893TIP3 H129742 3.996 10.381 22.221 -3.1592 0.7325 0.0590 39893TIP3 H229743 4.015 10.499 22.128 -1.6843 0.4503 -0.0302 39894TIP3 OH229744 5.707 7.631 19.811 -0.1729 0.2401 0.5185 39894TIP3 H129745 5.624 7.584 19.812 -0.1940 0.2926 1.2537 39894TIP3 H229746 5.685 7.718 19.778 -0.4605 0.3489 0.9982 39895TIP3 OH229747 6.404 1.010 3.124 0.5129 0.4236 -0.6168 39895TIP3 H129748 6.460 1.072 3.076 1.2058 1.3211 1.2348 39895TIP3 H229749 6.465 0.947 3.162 0.0852 0.2510 -0.2002 39896TIP3 OH229750 2.877 2.231 21.599 0.3882 -0.0758 -0.1166 39896TIP3 H129751 2.863 2.308 21.653 -2.3418 0.5006 -1.4588 39896TIP3 H229752 2.857 2.259 21.510 -1.5617 -2.4517 -0.5502 39897TIP3 OH229753 11.530 8.145 1.059 0.2114 0.1138 0.3340 39897TIP3 H129754 11.620 8.136 1.028 0.4785 0.4723 0.9913 39897TIP3 H229755 11.521 8.237 1.083 -0.0122 -0.1316 1.2304 39898TIP3 OH229756 1.935 4.368 2.179 0.3967 0.4817 -0.3325 39898TIP3 H129757 2.027 4.349 2.198 0.3480 0.1699 -0.3947 39898TIP3 H229758 1.921 4.328 2.093 -0.1810 -0.7570 0.3101 39899TIP3 OH229759 3.404 7.991 22.460 -0.3766 -0.2738 -0.5085 39899TIP3 H129760 3.326 8.027 22.416 -0.8680 -0.4878 0.1666 39899TIP3 H229761 3.477 8.018 22.405 -0.6195 2.5754 0.4179 39900TIP3 OH229762 5.572 2.021 19.950 -0.4019 0.2233 0.3205 39900TIP3 H129763 5.592 1.927 19.955 0.2619 0.3197 -0.3046 39900TIP3 H229764 5.584 2.043 19.857 -1.9678 0.6288 0.1764 39901TIP3 OH229765 7.435 8.759 20.282 0.3438 -0.3742 -0.1378 39901TIP3 H129766 7.484 8.705 20.344 0.0218 -1.3473 -0.6917 39901TIP3 H229767 7.344 8.752 20.310 0.2724 -0.3201 -0.3521 39902TIP3 OH229768 2.215 0.790 20.976 -0.6849 0.2735 -0.1167 39902TIP3 H129769 2.281 0.722 20.976 -0.4472 0.4905 -1.1924 39902TIP3 H229770 2.136 0.747 20.942 -0.9547 0.1608 0.6295 39903TIP3 OH229771 1.636 3.340 2.872 -0.0113 0.0212 -0.1497 39903TIP3 H129772 1.724 3.347 2.835 0.0943 1.2927 0.3206 39903TIP3 H229773 1.646 3.367 2.963 -1.2664 2.3150 -0.6379 39904TIP3 OH229774 7.319 10.023 21.160 -0.1950 -0.2181 -0.2126 39904TIP3 H129775 7.243 9.965 21.152 -0.9610 0.6420 0.5157 39904TIP3 H229776 7.371 9.985 21.231 -0.5156 -0.2143 0.0279 39905TIP3 OH229777 9.809 6.527 19.964 -0.1948 -0.4527 0.0100 39905TIP3 H129778 9.877 6.460 19.970 0.4286 -0.0070 -1.4609 39905TIP3 H229779 9.827 6.585 20.038 1.2674 -0.1613 -0.5229 39906TIP3 OH229780 2.194 11.397 1.793 -0.2918 0.4277 0.3707 39906TIP3 H129781 2.274 11.393 1.740 -0.5929 0.3798 -0.0967 39906TIP3 H229782 2.126 11.422 1.730 -0.7112 0.0649 0.6757 39907TIP3 OH229783 4.071 0.672 21.525 0.4211 -0.1471 -0.4823 39907TIP3 H129784 4.112 0.714 21.600 -1.5927 -0.9142 1.1390 39907TIP3 H229785 4.112 0.586 21.520 0.3158 -0.2260 -0.0274 39908TIP3 OH229786 5.255 3.935 2.656 -0.0463 0.1335 0.1680 39908TIP3 H129787 5.251 3.840 2.667 -2.7896 0.3039 1.6323 39908TIP3 H229788 5.216 3.950 2.570 1.8261 -0.0810 -0.7698 39909TIP3 OH229789 6.886 2.785 2.065 -0.1712 -0.0415 -0.3023 39909TIP3 H129790 6.822 2.832 2.118 0.6064 1.7813 -0.8860 39909TIP3 H229791 6.889 2.833 1.982 -1.1368 -2.6351 -1.9527 39910TIP3 OH229792 4.867 8.800 2.481 0.4170 -0.4474 -0.7300 39910TIP3 H129793 4.962 8.786 2.478 0.4162 -0.3029 -1.5024 39910TIP3 H229794 4.853 8.884 2.437 0.1051 0.5152 1.0859 39911TIP3 OH229795 4.585 8.101 3.289 -0.5474 0.0625 0.2615 39911TIP3 H129796 4.541 8.063 3.365 -1.5274 -0.0307 -0.3301 39911TIP3 H229797 4.523 8.166 3.255 -0.4448 -0.4069 -0.8807 39912TIP3 OH229798 10.632 3.534 19.815 -0.4280 0.3789 -0.4709 39912TIP3 H129799 10.626 3.546 19.910 0.5754 -1.8921 -0.0567 39912TIP3 H229800 10.623 3.623 19.779 -1.5323 1.2176 1.6804 39913TIP3 OH229801 3.503 8.010 20.991 0.9161 -0.4322 0.5382 39913TIP3 H129802 3.483 7.946 20.922 1.4741 -0.3074 0.2568 39913TIP3 H229803 3.424 8.012 21.045 -1.0544 2.1444 -2.1256 39914TIP3 OH229804 7.625 0.847 20.564 0.3996 -0.5096 0.3089 39914TIP3 H129805 7.702 0.804 20.528 -0.1716 -0.9150 -0.4487 39914TIP3 H229806 7.551 0.797 20.530 -0.2766 0.9020 -0.3969 39915TIP3 OH229807 6.448 0.717 21.375 -0.4778 -0.4465 -0.4535 39915TIP3 H129808 6.370 0.764 21.405 0.8712 1.7544 -0.1869 39915TIP3 H229809 6.433 0.626 21.404 -2.4841 0.0900 0.4191 39916TIP3 OH229810 0.014 5.362 21.376 -0.6565 -0.4417 0.3372 39916TIP3 H129811 -0.007 5.288 21.319 -1.7109 -1.1789 1.6138 39916TIP3 H229812 0.108 5.374 21.367 -0.5035 -1.8026 -0.0650 39917TIP3 OH229813 8.445 0.446 1.155 -0.0642 0.1896 0.3530 39917TIP3 H129814 8.473 0.355 1.147 0.3063 0.3432 -0.1589 39917TIP3 H229815 8.354 0.446 1.126 0.1222 0.0886 -0.2345 39918TIP3 OH229816 8.041 7.061 1.354 0.0700 0.1772 0.1554 39918TIP3 H129817 8.099 6.989 1.328 -0.5684 0.1008 -1.1290 39918TIP3 H229818 7.970 7.019 1.402 -0.3723 -0.0935 -0.7092 39919TIP3 OH229819 7.426 3.109 21.857 -0.2586 -0.1835 -0.4513 39919TIP3 H129820 7.351 3.053 21.876 1.3311 -1.6514 2.0940 39919TIP3 H229821 7.391 3.199 21.862 -2.3834 -0.8046 -2.3463 39920TIP3 OH229822 10.332 2.857 19.725 0.6491 0.1196 0.1545 39920TIP3 H129823 10.273 2.863 19.801 0.2106 -0.5952 -0.1293 39920TIP3 H229824 10.280 2.889 19.652 0.3219 -1.3151 -0.2525 39921TIP3 OH229825 4.168 5.564 22.241 -0.0094 1.0136 0.0557 39921TIP3 H129826 4.234 5.633 22.233 0.8712 0.1009 -0.8502 39921TIP3 H229827 4.180 5.510 22.163 1.0703 -1.6432 1.8819 39922TIP3 OH229828 0.950 10.670 20.670 0.6204 0.6479 -0.3497 39922TIP3 H129829 1.035 10.714 20.681 0.0791 1.2687 2.0699 39922TIP3 H229830 0.927 10.642 20.759 -2.0714 1.1955 -0.8155 39923TIP3 OH229831 4.939 2.334 19.778 0.2282 0.1842 -0.2493 39923TIP3 H129832 4.957 2.398 19.710 -0.7303 -0.4591 -1.1465 39923TIP3 H229833 4.879 2.378 19.838 -0.3668 0.1705 -0.8210 39924TIP3 OH229834 7.562 0.152 19.991 0.1931 0.0377 -0.1210 39924TIP3 H129835 7.644 0.194 19.966 -0.1609 -0.5466 -2.5157 39924TIP3 H229836 7.496 0.221 19.978 -0.0286 -0.3524 -1.1476 39925TIP3 OH229837 2.022 1.178 2.139 -0.2691 0.2602 0.6134 39925TIP3 H129838 1.933 1.158 2.108 -0.2695 0.8601 0.2006 39925TIP3 H229839 2.026 1.140 2.227 -0.2078 -1.6503 -0.1733 39926TIP3 OH229840 11.124 0.745 22.188 0.2602 0.1506 -0.4173 39926TIP3 H129841 11.102 0.837 22.197 1.7045 0.4279 0.5034 39926TIP3 H229842 11.166 0.738 22.103 0.9747 0.5232 -0.0989 39927TIP3 OH229843 1.297 3.139 1.362 -0.0542 -0.1309 0.2410 39927TIP3 H129844 1.322 3.072 1.297 -0.7681 -1.3063 1.1511 39927TIP3 H229845 1.370 3.201 1.361 0.4411 -0.7021 -0.9170 39928TIP3 OH229846 3.336 1.657 0.009 0.1516 0.0166 0.7169 39928TIP3 H129847 3.390 1.592 -0.037 1.6881 1.9207 -0.3598 39928TIP3 H229848 3.394 1.693 0.076 0.4494 2.3590 -0.6846 39929TIP3 OH229849 1.335 2.326 2.520 0.1351 0.0438 -0.0077 39929TIP3 H129850 1.377 2.248 2.483 -1.0971 -0.7034 0.1253 39929TIP3 H229851 1.340 2.314 2.615 1.2694 0.8644 0.0517 39930TIP3 OH229852 2.161 6.598 1.494 -0.0313 0.2720 -0.4000 39930TIP3 H129853 2.226 6.641 1.439 -0.7159 0.7028 -0.8921 39930TIP3 H229854 2.138 6.663 1.560 -1.8749 1.1251 -1.7987 39931TIP3 OH229855 2.772 10.162 19.904 -0.3467 -0.5480 0.0401 39931TIP3 H129856 2.753 10.142 19.995 0.6601 -0.3174 0.3210 39931TIP3 H229857 2.770 10.077 19.859 -0.7695 -0.6692 0.2870 39932TIP3 OH229858 0.270 1.550 20.244 0.0504 -0.6927 0.1819 39932TIP3 H129859 0.311 1.469 20.213 -0.2070 -1.2127 1.1736 39932TIP3 H229860 0.177 1.529 20.251 0.1612 -0.7905 1.8266 39933TIP3 OH229861 1.769 9.559 20.874 0.3357 -0.0331 0.9713 39933TIP3 H129862 1.677 9.537 20.861 0.5717 -0.5052 0.0274 39933TIP3 H229863 1.802 9.490 20.932 0.1288 0.0809 1.2297 39934TIP3 OH229864 0.034 10.711 0.142 0.6217 0.0227 0.1250 39934TIP3 H129865 0.092 10.638 0.122 -0.2958 -1.3566 2.0432 39934TIP3 H229866 -0.050 10.686 0.102 0.4229 0.2304 0.4087 39935TIP3 OH229867 9.241 5.777 21.359 -0.6589 0.1744 0.8572 39935TIP3 H129868 9.185 5.849 21.329 1.2907 1.3749 -0.1464 39935TIP3 H229869 9.226 5.773 21.453 0.2089 2.9482 1.2169 39936TIP3 OH229870 1.216 7.463 20.393 -0.3391 -0.2435 0.2610 39936TIP3 H129871 1.132 7.419 20.398 1.0433 -2.9975 1.5368 39936TIP3 H229872 1.276 7.397 20.358 1.3413 1.5891 -0.5145 39937TIP3 OH229873 4.626 1.283 19.818 -0.2833 0.2032 -0.1089 39937TIP3 H129874 4.563 1.226 19.775 1.0846 -0.8708 -0.7538 39937TIP3 H229875 4.614 1.266 19.912 -1.0973 0.2059 -0.2063 39938TIP3 OH229876 10.487 4.864 2.910 0.4651 -0.1486 0.2815 39938TIP3 H129877 10.423 4.893 2.975 1.2755 1.4388 0.4059 39938TIP3 H229878 10.558 4.825 2.960 1.4904 1.8520 0.4583 39939TIP3 OH229879 7.335 0.042 19.352 -0.4740 0.0231 -0.3158 39939TIP3 H129880 7.299 0.122 19.313 0.7174 -0.1757 -1.8951 39939TIP3 H229881 7.297 -0.029 19.300 -0.1570 -0.3443 -0.0458 39940TIP3 OH229882 5.842 0.419 19.016 -0.6675 -0.4181 -0.1122 39940TIP3 H129883 5.838 0.503 19.062 -1.6997 -0.6690 0.2895 39940TIP3 H229884 5.910 0.431 18.950 -1.4639 1.0661 -0.7032 39941TIP3 OH229885 6.428 0.752 1.111 0.0528 -0.5059 0.2422 39941TIP3 H129886 6.404 0.840 1.081 0.2065 -0.7289 -0.5595 39941TIP3 H229887 6.370 0.735 1.185 1.3114 1.0144 1.6437 39942TIP3 OH229888 0.562 8.388 19.298 -0.1154 0.9321 -0.6019 39942TIP3 H129889 0.632 8.449 19.322 1.2813 -0.1423 -1.7165 39942TIP3 H229890 0.531 8.352 19.381 -2.0884 4.2006 0.2602 39943TIP3 OH229891 0.166 2.673 2.187 -0.2684 -0.4802 0.4135 39943TIP3 H129892 0.244 2.680 2.243 -0.1812 -1.6540 0.4754 39943TIP3 H229893 0.167 2.753 2.135 -0.0713 0.4083 1.7303 39944TIP3 OH229894 7.242 9.546 2.966 -0.2463 0.5866 -0.3448 39944TIP3 H129895 7.336 9.543 2.984 -0.5538 1.1302 1.5882 39944TIP3 H229896 7.212 9.626 3.008 -1.7793 -0.2101 0.1497 39945TIP3 OH229897 0.642 2.888 0.919 0.3053 -0.4538 0.2340 39945TIP3 H129898 0.630 2.893 0.824 -1.4776 1.0679 0.4714 39945TIP3 H229899 0.735 2.909 0.932 1.0128 -2.4151 -1.2323 39946TIP3 OH229900 0.471 3.777 3.420 0.0273 -0.2054 0.9371 39946TIP3 H129901 0.431 3.694 3.393 -1.3082 0.9517 -0.8749 39946TIP3 H229902 0.406 3.815 3.479 1.1433 -0.9032 2.6787 39947TIP3 OH229903 0.050 6.227 21.814 -0.6748 -0.2380 -0.4325 39947TIP3 H129904 0.028 6.320 21.821 -3.4592 -0.8998 0.9660 39947TIP3 H229905 0.079 6.216 21.723 -1.4149 1.7833 -0.9677 39948TIP3 OH229906 10.023 7.225 20.141 -0.2453 -0.1435 0.2707 39948TIP3 H129907 9.959 7.184 20.199 -1.2782 0.4151 -0.4612 39948TIP3 H229908 10.031 7.315 20.173 -0.7386 0.1363 -0.3638 39949TIP3 OH229909 9.276 10.378 2.346 -0.5811 0.0127 -0.3344 39949TIP3 H129910 9.257 10.400 2.438 0.1091 0.6303 -0.3323 39949TIP3 H229911 9.371 10.380 2.341 -0.4741 -2.4563 -0.4764 39950TIP3 OH229912 3.839 8.638 19.452 0.4052 0.4387 -0.2759 39950TIP3 H129913 3.812 8.638 19.544 -2.1170 -0.7968 -0.9290 39950TIP3 H229914 3.802 8.719 19.417 -0.7500 -0.2428 -0.6971 39951TIP3 OH229915 6.518 9.075 21.979 0.1836 0.2564 -0.6315 39951TIP3 H129916 6.424 9.092 21.982 0.1605 0.0939 -0.3769 39951TIP3 H229917 6.559 9.155 22.013 0.1511 0.4363 -1.0123 39952TIP3 OH229918 3.552 0.507 20.765 -0.0851 0.3064 0.1203 39952TIP3 H129919 3.545 0.498 20.670 -1.5914 0.6973 0.1747 39952TIP3 H229920 3.483 0.451 20.800 0.4392 0.1873 0.9938 39953TIP3 OH229921 0.203 10.017 18.917 -0.0662 0.7685 -0.3612 39953TIP3 H129922 0.191 10.100 18.871 -0.1807 0.7963 -0.2817 39953TIP3 H229923 0.213 9.953 18.846 1.9936 1.1125 -0.4374 39954TIP3 OH229924 8.774 4.355 2.693 -0.7660 -0.8730 0.4702 39954TIP3 H129925 8.765 4.396 2.779 0.3596 0.2395 0.0836 39954TIP3 H229926 8.823 4.275 2.710 2.1442 0.7942 0.5544 39955TIP3 OH229927 9.906 10.886 0.337 -0.6051 -0.2400 0.4804 39955TIP3 H129928 9.834 10.830 0.306 -1.3107 0.7913 0.1831 39955TIP3 H229929 9.891 10.895 0.431 -0.7556 -0.1970 0.4536 39956TIP3 OH229930 4.111 3.116 19.958 -0.4854 0.1600 0.0021 39956TIP3 H129931 4.046 3.127 19.888 -0.6159 -1.7551 -0.2135 39956TIP3 H229932 4.155 3.034 19.938 -0.5119 -0.4367 2.1405 39957TIP3 OH229933 2.219 4.608 1.393 -0.7056 -0.1792 0.0733 39957TIP3 H129934 2.182 4.569 1.314 1.1988 0.6163 -1.2716 39957TIP3 H229935 2.297 4.555 1.411 -0.4843 0.3657 0.7478 39958TIP3 OH229936 8.564 6.187 2.323 0.3935 -0.4961 -0.0766 39958TIP3 H129937 8.558 6.258 2.259 -1.4708 0.3543 0.9625 39958TIP3 H229938 8.473 6.165 2.343 0.8570 -0.2325 2.7885 39959TIP3 OH229939 1.318 5.917 2.704 -0.4159 -0.0248 0.1004 39959TIP3 H129940 1.260 5.876 2.640 0.6883 0.7284 -1.4282 39959TIP3 H229941 1.285 6.006 2.712 -0.4357 -0.0628 0.4634 39960TIP3 OH229942 5.026 11.575 20.757 -0.0787 -0.1431 -0.0132 39960TIP3 H129943 4.941 11.565 20.799 -0.6350 2.7405 -0.2219 39960TIP3 H229944 5.005 11.594 20.665 0.7472 0.8345 -0.0152 39961TIP3 OH229945 3.712 5.137 2.981 0.5131 0.0174 0.2912 39961TIP3 H129946 3.774 5.177 2.920 0.1438 -0.4199 -0.3775 39961TIP3 H229947 3.695 5.206 3.046 1.1062 0.3981 0.0541 39962TIP3 OH229948 3.730 7.040 3.693 0.2950 0.1265 0.7964 39962TIP3 H129949 3.704 6.948 3.689 0.0068 0.2340 -0.4247 39962TIP3 H229950 3.823 7.040 3.669 0.6579 0.0314 2.1628 39963TIP3 OH229951 2.486 2.615 2.709 -0.2755 0.0687 0.2749 39963TIP3 H129952 2.404 2.570 2.730 1.3557 -2.7489 1.1981 39963TIP3 H229953 2.480 2.635 2.616 -1.7025 -0.8093 0.1498 39964TIP3 OH229954 7.554 1.607 19.432 0.5106 -0.0482 -0.0580 39964TIP3 H129955 7.540 1.696 19.398 0.6563 0.6485 1.6072 39964TIP3 H229956 7.469 1.581 19.466 0.9988 0.4608 1.6536 39965TIP3 OH229957 0.997 5.155 18.965 -0.2955 0.9606 -0.2570 39965TIP3 H129958 0.995 5.250 18.971 0.3658 0.9820 -0.2583 39965TIP3 H229959 1.088 5.132 18.984 -0.9796 0.1434 2.5522 39966TIP3 OH229960 5.875 3.598 19.541 -0.7259 0.2335 -0.0201 39966TIP3 H129961 5.918 3.519 19.507 0.6504 0.8613 0.2013 39966TIP3 H229962 5.786 3.594 19.505 -0.5920 -1.2530 -0.2598 39967TIP3 OH229963 10.559 6.628 19.696 0.0362 0.0393 0.1863 39967TIP3 H129964 10.466 6.651 19.700 0.0264 0.5365 -1.8395 39967TIP3 H229965 10.605 6.707 19.723 -0.1092 0.3105 -0.3583 39968TIP3 OH229966 11.509 0.459 1.784 0.2327 0.2236 -0.7259 39968TIP3 H129967 11.547 0.371 1.777 -0.5839 -0.2854 0.7676 39968TIP3 H229968 11.585 0.517 1.792 0.7706 -0.5513 0.0297 39969TIP3 OH229969 4.132 0.195 1.183 0.5628 0.3175 -0.1385 39969TIP3 H129970 4.187 0.159 1.113 -0.1185 -1.2973 0.0997 39969TIP3 H229971 4.157 0.145 1.261 0.6983 1.4981 0.5946 39970TIP3 OH229972 3.867 0.955 1.188 0.3614 0.0767 0.3220 39970TIP3 H129973 3.836 1.017 1.122 0.3511 1.6185 1.7147 39970TIP3 H229974 3.806 0.882 1.182 -0.6035 0.8957 -0.3009 39971TIP3 OH229975 1.604 7.696 2.153 -0.8149 0.5711 0.0139 39971TIP3 H129976 1.663 7.723 2.223 -0.6623 1.9718 -0.6348 39971TIP3 H229977 1.615 7.601 2.149 2.1345 0.8581 -0.7199 39972TIP3 OH229978 4.111 1.702 21.359 -0.0402 0.0224 0.0859 39972TIP3 H129979 4.138 1.794 21.355 1.3532 -0.3775 -0.2924 39972TIP3 H229980 4.136 1.666 21.274 -0.7330 -0.6760 0.1675 39973TIP3 OH229981 3.469 3.160 21.785 -0.4792 -0.4750 -0.2695 39973TIP3 H129982 3.564 3.162 21.773 -0.3448 -0.9072 0.6384 39973TIP3 H229983 3.436 3.124 21.702 0.0941 0.2111 -0.8081 39974TIP3 OH229984 11.192 5.403 0.695 0.2508 -0.0966 -0.5805 39974TIP3 H129985 11.200 5.319 0.651 -0.3552 0.6574 -2.2024 39974TIP3 H229986 11.187 5.467 0.624 -0.0823 1.2330 0.6034 39975TIP3 OH229987 0.080 5.512 18.856 0.2679 0.4329 -0.3038 39975TIP3 H129988 0.103 5.487 18.766 -0.0071 -0.6636 -0.0790 39975TIP3 H229989 0.015 5.582 18.845 -0.3231 -0.2011 -0.9726 39976TIP3 OH229990 0.353 5.833 2.960 0.1841 0.0024 0.7048 39976TIP3 H129991 0.292 5.789 3.019 2.0473 0.3303 3.0264 39976TIP3 H229992 0.321 5.923 2.956 -0.2567 -0.1467 0.7738 39977TIP3 OH229993 6.514 4.128 21.673 -0.5409 0.0379 -0.5518 39977TIP3 H129994 6.553 4.175 21.748 -0.4630 1.1592 -1.2670 39977TIP3 H229995 6.464 4.056 21.713 -0.0292 0.2715 0.5425 39978TIP3 OH229996 7.707 0.108 1.715 0.8721 0.7349 0.0538 39978TIP3 H129997 7.712 0.014 1.694 0.4023 0.9581 -1.1745 39978TIP3 H229998 7.746 0.115 1.802 -0.1285 -0.7630 0.6683 39979TIP3 OH229999 3.913 4.985 0.070 -0.1779 1.0194 -0.1809 39979TIP3 H130000 3.967 5.015 -0.003 -0.8940 -2.8500 -2.5820 39979TIP3 H230001 3.825 4.976 0.033 -0.2992 -2.3580 0.5481 39980TIP3 OH230002 4.742 1.409 1.816 0.3112 0.2884 0.4265 39980TIP3 H130003 4.753 1.504 1.813 -0.5272 0.5304 2.9123 39980TIP3 H230004 4.797 1.381 1.889 -1.2788 -0.8066 1.2642 39981TIP3 OH230005 0.754 6.988 18.969 0.7654 -0.2409 -0.1294 39981TIP3 H130006 0.661 7.007 18.980 0.0842 -2.5687 -1.3458 39981TIP3 H230007 0.779 7.037 18.891 0.3265 -0.3206 -0.3250 39982TIP3 OH230008 0.625 1.262 3.208 -0.1907 0.3971 0.0881 39982TIP3 H130009 0.669 1.177 3.214 -0.8698 -0.0204 -0.7156 39982TIP3 H230010 0.534 1.244 3.233 -0.0105 1.1914 1.4247 39983TIP3 OH230011 0.491 0.919 21.746 0.1345 -0.3118 0.0537 39983TIP3 H130012 0.549 0.985 21.784 -0.3082 0.4818 -0.6187 39983TIP3 H230013 0.455 0.961 21.668 -0.6929 -1.1015 -0.0001 39984TIP3 OH230014 7.467 10.381 3.369 0.0762 -0.3700 -0.3761 39984TIP3 H130015 7.497 10.426 3.448 0.5153 -2.0147 0.4412 39984TIP3 H230016 7.459 10.289 3.396 -1.2856 -0.7077 -1.8341 39985TIP3 OH230017 5.238 2.743 21.105 -0.2276 0.4436 0.3196 39985TIP3 H130018 5.283 2.762 21.187 0.7725 0.8666 -0.3030 39985TIP3 H230019 5.163 2.689 21.130 0.5558 -0.1699 1.3964 39986TIP3 OH230020 6.249 6.616 20.620 -0.4813 0.2386 0.0971 39986TIP3 H130021 6.305 6.651 20.689 1.0001 -1.3800 -0.2200 39986TIP3 H230022 6.284 6.653 20.539 -1.3914 1.0912 0.0741 39987TIP3 OH230023 10.410 7.221 1.422 0.3955 -0.5935 0.6462 39987TIP3 H130024 10.351 7.283 1.465 0.8199 -0.3385 0.8602 39987TIP3 H230025 10.411 7.145 1.480 -0.3518 -0.9339 0.2428 39988TIP3 OH230026 4.086 0.141 0.753 -0.1660 0.3549 -0.3231 39988TIP3 H130027 4.127 0.123 0.838 -0.5854 0.6552 -0.0513 39988TIP3 H230028 4.013 0.079 0.748 0.8634 -0.8520 -1.2349 39989TIP3 OH230029 0.368 6.514 2.130 0.0461 0.7235 0.0629 39989TIP3 H130030 0.427 6.447 2.095 4.2821 2.8143 2.4763 39989TIP3 H230031 0.330 6.473 2.208 2.0609 0.7726 1.1305 39990TIP3 OH230032 8.710 10.590 1.173 -0.2345 0.1532 0.3380 39990TIP3 H130033 8.693 10.496 1.183 -0.0964 0.0329 -0.4991 39990TIP3 H230034 8.805 10.598 1.184 -0.1405 0.0803 -0.3504 39991TIP3 OH230035 10.969 8.503 21.064 -0.1230 0.0445 0.4093 39991TIP3 H130036 11.000 8.570 21.124 -1.4501 1.3511 -0.3058 39991TIP3 H230037 10.875 8.495 21.082 -0.4776 0.1715 -1.1590 39992TIP3 OH230038 2.830 3.119 20.515 0.1490 0.0383 1.0047 39992TIP3 H130039 2.755 3.120 20.454 -0.6652 0.2067 1.9824 39992TIP3 H230040 2.847 3.211 20.534 0.6216 -0.0002 0.7701 39993TIP3 OH230041 8.867 9.501 21.990 -0.0899 -1.0262 -0.2360 39993TIP3 H130042 8.888 9.416 22.027 1.5589 -0.1536 0.9864 39993TIP3 H230043 8.952 9.545 21.979 -0.9327 0.8905 0.3345 39994TIP3 OH230044 2.462 9.039 22.126 -0.5681 -0.7225 0.3473 39994TIP3 H130045 2.477 9.108 22.061 0.9532 -3.2558 -2.2250 39994TIP3 H230046 2.512 9.068 22.203 -3.7569 3.1770 1.3103 39995TIP3 OH230047 11.194 1.686 20.870 -0.2945 -0.3311 -0.1763 39995TIP3 H130048 11.259 1.633 20.822 -0.9935 -0.0252 -1.5244 39995TIP3 H230049 11.123 1.698 20.807 0.1136 2.7739 -0.2182 39996TIP3 OH230050 7.857 7.335 1.981 0.0627 0.0484 -0.2212 39996TIP3 H130051 7.842 7.316 1.888 -0.0617 -0.0797 -0.1745 39996TIP3 H230052 7.940 7.384 1.982 -0.5869 1.1892 -0.5275 39997TIP3 OH230053 8.264 6.642 19.716 0.3985 0.1031 -0.2207 39997TIP3 H130054 8.236 6.691 19.793 -0.1817 0.6874 -0.7944 39997TIP3 H230055 8.290 6.556 19.750 -0.5488 0.1078 0.5351 39998TIP3 OH230056 7.836 7.328 2.428 0.1807 0.2118 -0.1068 39998TIP3 H130057 7.889 7.261 2.383 -0.3616 0.5402 -1.2708 39998TIP3 H230058 7.888 7.351 2.505 0.5294 -1.3215 0.1583 39999TIP3 OH230059 2.924 9.033 2.994 0.1782 0.6514 -0.6164 39999TIP3 H130060 2.900 9.053 3.085 -2.7967 1.0163 -1.3747 39999TIP3 H230061 2.937 9.119 2.953 -0.7122 0.5961 -1.0397 40000TIP3 OH230062 3.415 0.380 2.427 -0.1905 -0.5823 0.1173 40000TIP3 H130063 3.373 0.449 2.479 -0.4514 -1.5739 1.2652 40000TIP3 H230064 3.498 0.364 2.472 -0.1317 -1.0303 -0.1469 40001TIP3 OH230065 8.033 0.399 0.569 0.4209 -0.6786 -0.2268 40001TIP3 H130066 8.121 0.431 0.550 -0.0044 0.6874 -0.0307 40001TIP3 H230067 8.028 0.314 0.526 1.4593 -0.2765 -1.1793 40002TIP3 OH230068 8.965 8.979 0.658 -0.1842 -0.9210 0.1000 40002TIP3 H130069 9.045 9.032 0.654 -0.8544 0.0859 -0.4656 40002TIP3 H230070 8.910 9.023 0.722 -0.5274 -1.2512 0.0336 40003TIP3 OH230071 0.095 9.893 20.427 -0.1459 -0.2344 0.4266 40003TIP3 H130072 0.102 9.984 20.398 -0.7571 1.0067 3.7165 40003TIP3 H230073 0.000 9.879 20.438 -0.0848 -1.4132 -0.3515 40004TIP3 OH230074 8.201 7.427 20.749 0.5311 -0.2120 0.0291 40004TIP3 H130075 8.274 7.456 20.803 0.4011 -0.3353 0.2735 40004TIP3 H230076 8.238 7.363 20.689 0.6508 -0.1743 0.0628 40005TIP3 OH230077 7.689 7.956 0.461 0.1300 -0.0635 0.5698 40005TIP3 H130078 7.763 7.964 0.521 -1.2163 1.0536 2.1617 40005TIP3 H230079 7.614 7.939 0.518 -0.7997 -1.6803 -1.0416 40006TIP3 OH230080 9.482 9.562 20.947 0.5747 -0.4780 0.3274 40006TIP3 H130081 9.407 9.601 20.992 0.1185 -0.2952 -0.5635 40006TIP3 H230082 9.470 9.468 20.957 0.7181 -0.4300 0.9641 40007TIP3 OH230083 6.775 8.794 21.400 -0.3815 0.1004 0.1497 40007TIP3 H130084 6.755 8.853 21.327 0.2528 -1.0715 -1.0063 40007TIP3 H230085 6.852 8.745 21.371 -0.8379 -1.2467 1.1023 40008TIP3 OH230086 6.529 7.929 20.931 0.2196 0.4153 -0.5183 40008TIP3 H130087 6.623 7.912 20.921 0.4736 2.0758 -1.3467 40008TIP3 H230088 6.492 7.913 20.844 -0.1165 0.6074 -0.4128 40009TIP3 OH230089 7.619 8.306 2.366 0.1056 0.2757 -0.0756 40009TIP3 H130090 7.628 8.357 2.286 -1.3096 0.4147 -0.1638 40009TIP3 H230091 7.553 8.353 2.417 -0.0348 -0.5813 0.5493 40010TIP3 OH230092 3.544 7.721 20.459 0.2014 0.1404 -0.1224 40010TIP3 H130093 3.509 7.647 20.508 1.0028 -0.7975 -0.9135 40010TIP3 H230094 3.469 7.780 20.447 -0.3202 -0.2789 0.9748 40011TIP3 OH230095 5.693 10.142 21.853 -0.4186 -0.2253 -0.3682 40011TIP3 H130096 5.749 10.157 21.776 1.7263 -0.3693 1.0900 40011TIP3 H230097 5.670 10.049 21.848 0.4570 -0.4461 -0.3689 40012TIP3 OH230098 9.078 9.067 19.872 -0.5616 -0.1425 -0.7136 40012TIP3 H130099 9.151 9.126 19.888 0.7904 -2.0200 0.4946 40012TIP3 H230100 9.049 9.087 19.783 0.6386 1.4428 -0.7787 40013TIP3 OH230101 7.158 8.505 19.356 -0.1298 0.0734 0.2478 40013TIP3 H130102 7.066 8.503 19.381 -0.0461 0.1101 0.5728 40013TIP3 H230103 7.178 8.598 19.346 -0.5190 0.0135 -1.3494 40014TIP3 OH230104 8.252 1.290 18.365 0.0064 0.0989 -0.6253 40014TIP3 H130105 8.344 1.272 18.348 -0.1051 0.2404 -1.4178 40014TIP3 H230106 8.208 1.268 18.283 -0.5981 0.4916 -0.4103 40015TIP3 OH230107 7.551 2.759 0.720 -0.5869 -0.1195 -0.0475 40015TIP3 H130108 7.536 2.840 0.671 -1.8630 -0.3326 -0.0432 40015TIP3 H230109 7.536 2.690 0.656 -0.8438 -0.3729 0.2873 40016TIP3 OH230110 8.137 11.326 21.893 -0.0332 -0.3916 0.1283 40016TIP3 H130111 8.168 11.377 21.817 -1.4928 -1.7865 -1.4996 40016TIP3 H230112 8.043 11.315 21.877 -0.6690 0.3667 2.8581 40017TIP3 OH230113 7.085 6.446 2.279 -0.2625 -0.3685 -0.1064 40017TIP3 H130114 7.029 6.486 2.345 -2.1735 -1.1075 -1.2171 40017TIP3 H230115 7.070 6.499 2.200 -1.6191 -2.2491 -1.1742 40018TIP3 OH230116 4.263 9.933 0.598 -0.1424 0.3551 0.1119 40018TIP3 H130117 4.185 9.939 0.542 -0.1054 -0.1056 0.0004 40018TIP3 H230118 4.243 9.988 0.674 -1.0309 -0.5971 0.6033 40019TIP3 OH230119 10.156 7.137 19.346 0.1585 -0.0031 -0.1170 40019TIP3 H130120 10.223 7.153 19.412 0.4434 0.5763 -0.5369 40019TIP3 H230121 10.128 7.225 19.318 -0.1935 -0.2398 -0.5263 40020TIP3 OH230122 8.689 9.649 0.389 -0.2902 -0.4152 -0.6267 40020TIP3 H130123 8.609 9.612 0.353 -1.9754 2.6788 -0.4193 40020TIP3 H230124 8.660 9.703 0.462 2.2714 -0.8233 0.8143 40021TIP3 OH230125 7.466 4.097 1.062 -0.4421 0.3047 -0.1221 40021TIP3 H130126 7.478 4.180 1.016 -0.7622 0.4904 0.1238 40021TIP3 H230127 7.551 4.054 1.056 0.0071 1.0687 0.5473 40022TIP3 OH230128 7.391 4.120 1.760 0.1725 0.0398 -0.0014 40022TIP3 H130129 7.470 4.067 1.749 0.3425 0.0544 0.9826 40022TIP3 H230130 7.372 4.114 1.854 -1.6007 -0.8081 -0.3680 40023TIP3 OH230131 9.870 1.623 0.065 0.2888 -0.1348 0.5522 40023TIP3 H130132 9.930 1.582 0.003 2.0466 1.9189 0.7770 40023TIP3 H230133 9.785 1.581 0.047 0.9703 -0.5201 -2.3673 40024TIP3 OH230134 10.082 4.332 21.311 0.0826 -0.2699 0.1377 40024TIP3 H130135 10.102 4.243 21.343 0.6705 -0.0335 0.4492 40024TIP3 H230136 10.131 4.339 21.229 1.7825 0.4815 1.1394 40025TIP3 OH230137 2.373 3.155 21.123 -0.3301 -0.3685 0.7839 40025TIP3 H130138 2.327 3.232 21.088 0.4045 0.1139 0.8650 40025TIP3 H230139 2.428 3.190 21.193 0.5649 -0.8578 0.3312 40026TIP3 OH230140 0.388 8.576 18.351 -0.5121 -0.7003 -0.0466 40026TIP3 H130141 0.362 8.659 18.390 -0.0075 -0.0010 -1.1479 40026TIP3 H230142 0.447 8.536 18.414 1.1225 0.8845 -0.5056 40027TIP3 OH230143 5.005 3.128 21.953 -0.3747 0.4667 0.0619 40027TIP3 H130144 4.927 3.081 21.983 -0.0205 0.0501 0.3395 40027TIP3 H230145 4.994 3.217 21.985 -1.3573 0.7578 -0.9911 40028TIP3 OH230146 10.661 9.103 20.626 -0.0625 0.6676 -0.1102 40028TIP3 H130147 10.657 9.188 20.583 0.0942 0.4202 -0.6116 40028TIP3 H230148 10.742 9.063 20.595 -0.1011 0.3587 0.1713 40029TIP3 OH230149 4.843 1.488 0.253 0.0891 0.4284 -0.4270 40029TIP3 H130150 4.889 1.564 0.219 0.9485 0.5539 0.9420 40029TIP3 H230151 4.887 1.413 0.212 0.2031 0.6144 -0.6450 40030TIP3 OH230152 8.241 5.055 3.865 -0.4998 -0.1521 0.0333 40030TIP3 H130153 8.300 4.980 3.872 -0.0132 0.2055 -0.2132 40030TIP3 H230154 8.294 5.124 3.826 -1.3574 -0.1294 -1.1463 40031TIP3 OH230155 0.766 1.047 18.896 0.0438 -0.4349 -0.3682 40031TIP3 H130156 0.840 0.991 18.920 1.0058 1.4463 1.2820 40031TIP3 H230157 0.706 1.041 18.970 1.0233 2.0707 0.7210 40032TIP3 OH230158 5.196 7.174 1.118 -0.0180 0.1066 -0.2952 40032TIP3 H130159 5.266 7.121 1.079 0.5739 0.9387 -0.3812 40032TIP3 H230160 5.177 7.239 1.051 1.5909 2.0986 1.0696 40033TIP3 OH230161 11.373 7.264 21.701 -0.6581 0.7540 0.2306 40033TIP3 H130162 11.437 7.207 21.660 0.5991 1.1939 1.4833 40033TIP3 H230163 11.292 7.248 21.653 0.3131 -0.0205 -1.2274 40034TIP3 OH230164 11.443 0.682 19.116 -0.5922 -0.1326 0.5060 40034TIP3 H130165 11.478 0.685 19.027 -2.7677 -6.0242 -1.0307 40034TIP3 H230166 11.360 0.730 19.112 0.6106 2.0549 0.3319 40035TIP3 OH230167 8.660 3.407 21.002 -0.1787 -0.9828 -0.3734 40035TIP3 H130168 8.684 3.492 21.038 0.4264 -0.5419 -1.7636 40035TIP3 H230169 8.572 3.390 21.037 -0.5158 0.4425 -0.4809 40036TIP3 OH230170 0.701 3.532 20.210 0.3180 0.1655 0.4020 40036TIP3 H130171 0.615 3.542 20.251 0.5821 -1.5509 1.4515 40036TIP3 H230172 0.697 3.588 20.133 -2.0987 -0.6443 -0.1351 40037TIP3 OH230173 10.915 7.999 3.114 -0.0779 0.0846 -0.3668 40037TIP3 H130174 11.002 8.034 3.098 -0.0586 0.1473 -0.1315 40037TIP3 H230175 10.864 8.024 3.037 0.0824 0.1460 -0.4525 40038TIP3 OH230176 0.496 10.677 21.732 -0.1217 0.1494 0.1554 40038TIP3 H130177 0.547 10.605 21.694 -0.6409 0.4426 -1.1587 40038TIP3 H230178 0.408 10.664 21.697 0.0033 2.0063 -0.9897 40039TIP3 OH230179 8.406 5.865 1.272 -0.2069 0.2849 0.4609 40039TIP3 H130180 8.404 5.831 1.182 1.6128 2.5324 -0.5307 40039TIP3 H230181 8.477 5.816 1.314 -1.0296 -0.7373 0.6960 40040TIP3 OH230182 1.245 9.136 21.741 -0.4058 0.3843 -0.2559 40040TIP3 H130183 1.209 9.211 21.694 0.3074 0.6335 -0.4105 40040TIP3 H230184 1.209 9.144 21.829 0.7823 1.7271 0.1467 40041TIP3 OH230185 2.981 10.073 2.223 -0.2581 0.8551 -0.7234 40041TIP3 H130186 2.903 10.037 2.181 -1.0723 1.4531 0.2587 40041TIP3 H230187 2.953 10.155 2.262 0.8897 1.1341 -0.4335 40042TIP3 OH230188 2.101 11.014 21.927 0.0253 0.8352 -0.1350 40042TIP3 H130189 2.061 10.934 21.961 -1.5422 1.1707 -1.0637 40042TIP3 H230190 2.194 11.003 21.944 -0.2855 -0.6375 0.8580 40043TIP3 OH230191 10.738 10.214 22.336 -0.6653 -0.1959 0.0219 40043TIP3 H130192 10.695 10.133 22.312 -1.9266 0.4019 0.1791 40043TIP3 H230193 10.767 10.252 22.253 -2.1340 0.2914 -0.2961 40044TIP3 OH230194 5.581 4.827 3.786 -0.0517 -0.0214 0.0237 40044TIP3 H130195 5.644 4.891 3.752 -0.4855 0.6455 0.4594 40044TIP3 H230196 5.632 4.775 3.848 -0.0770 0.9342 0.8623 40045TIP3 OH230197 1.699 1.678 21.044 0.2282 -0.0259 0.0291 40045TIP3 H130198 1.671 1.730 20.968 1.2848 -0.0496 -0.3913 40045TIP3 H230199 1.617 1.652 21.086 -0.3802 0.0247 -1.0794 40046TIP3 OH230200 3.366 2.331 3.186 0.5005 0.3013 -0.3119 40046TIP3 H130201 3.297 2.290 3.238 0.8994 -1.6907 -1.2642 40046TIP3 H230202 3.337 2.321 3.096 1.6326 0.1925 -0.6814 40047TIP3 OH230203 5.996 8.736 0.801 0.0133 0.2312 -0.0935 40047TIP3 H130204 6.013 8.826 0.830 -1.8234 0.2276 1.1489 40047TIP3 H230205 6.051 8.725 0.723 0.0901 2.4890 -0.4161 40048TIP3 OH230206 1.484 7.828 22.497 0.3152 0.2225 0.5202 40048TIP3 H130207 1.579 7.842 22.500 0.5308 -0.5740 -1.2307 40048TIP3 H230208 1.473 7.734 22.510 -0.1024 0.0982 -0.5753 40049TIP3 OH230209 2.342 8.176 1.681 -0.0944 -0.0436 -0.4415 40049TIP3 H130210 2.363 8.269 1.669 -1.6379 0.4915 0.8133 40049TIP3 H230211 2.359 8.138 1.595 -2.0271 1.9176 -1.8118 40050TIP3 OH230212 3.617 7.586 18.815 0.5550 0.4477 -0.0108 40050TIP3 H130213 3.575 7.669 18.795 1.0062 1.0182 1.2639 40050TIP3 H230214 3.660 7.560 18.734 -0.6846 0.7736 -0.8074 40051TIP3 OH230215 5.768 8.830 22.399 -0.0000 -0.2038 0.3385 40051TIP3 H130216 5.827 8.842 22.325 -0.1956 -2.5959 -0.3013 40051TIP3 H230217 5.810 8.762 22.452 -1.7902 -1.4545 0.2443 40052TIP3 OH230218 5.809 9.869 21.116 0.2018 0.4243 -0.4670 40052TIP3 H130219 5.798 9.870 21.211 -1.3459 -0.6915 -0.5852 40052TIP3 H230220 5.759 9.792 21.088 2.6088 -0.6925 -1.9776 40053TIP3 OH230221 2.604 4.640 1.696 0.1408 -0.4814 0.6630 40053TIP3 H130222 2.529 4.684 1.737 1.3005 0.2724 2.0736 40053TIP3 H230223 2.631 4.700 1.626 0.0659 -0.2409 0.8375 40054TIP3 OH230224 4.080 9.443 0.980 0.0791 0.2941 -0.2120 40054TIP3 H130225 4.165 9.461 1.019 0.2322 1.7102 -1.1369 40054TIP3 H230226 4.048 9.529 0.951 -0.8799 -0.4433 -1.4275 40055TIP3 OH230227 11.423 7.133 19.230 -0.1898 -0.0663 0.4003 40055TIP3 H130228 11.394 7.125 19.139 0.5389 3.0652 -0.2070 40055TIP3 H230229 11.349 7.175 19.275 -0.0971 -0.5297 0.9979 40056TIP3 OH230230 3.257 7.346 21.894 -1.1902 -0.2911 -0.6439 40056TIP3 H130231 3.227 7.437 21.889 0.7327 0.7822 3.4592 40056TIP3 H230232 3.351 7.350 21.875 -1.0812 -1.4423 -0.4509 40057TIP3 OH230233 3.747 9.807 21.418 -0.2063 -0.3298 0.2518 40057TIP3 H130234 3.743 9.902 21.430 1.0891 -0.2570 0.2084 40057TIP3 H230235 3.719 9.794 21.327 -2.1718 -0.1771 0.7976 40058TIP3 OH230236 6.550 4.941 20.094 -0.2126 0.0618 0.3980 40058TIP3 H130237 6.631 4.954 20.044 -0.7191 -0.6203 -0.6241 40058TIP3 H230238 6.522 5.030 20.116 -0.8482 0.5133 -1.9880 40059TIP3 OH230239 0.060 9.496 18.424 0.3909 0.5490 1.0108 40059TIP3 H130240 -0.010 9.539 18.474 0.2052 -1.7296 2.8307 40059TIP3 H230241 0.137 9.550 18.441 -0.3646 1.7108 0.9539 40060TIP3 OH230242 3.301 0.092 0.217 -0.5244 0.0412 0.0244 40060TIP3 H130243 3.385 0.129 0.189 -0.0734 -0.1672 1.0515 40060TIP3 H230244 3.325 0.026 0.281 -1.3877 -1.2455 -0.9292 40061TIP3 OH230245 7.471 2.761 1.467 -0.1674 -0.2493 -0.2273 40061TIP3 H130246 7.474 2.773 1.372 0.7922 -0.4510 -0.2320 40061TIP3 H230247 7.503 2.672 1.482 -1.0110 -0.4921 0.2501 40062TIP3 OH230248 0.195 5.646 18.410 0.2542 -0.0328 0.1125 40062TIP3 H130249 0.162 5.585 18.476 -0.0623 -1.2465 -1.1048 40062TIP3 H230250 0.188 5.597 18.328 0.6314 1.4298 -0.8190 40063TIP3 OH230251 7.283 7.774 21.427 -0.0038 -0.1754 0.5188 40063TIP3 H130252 7.233 7.843 21.470 0.2643 0.5809 -0.3463 40063TIP3 H230253 7.370 7.778 21.468 0.2544 0.5508 -0.0739 40064TIP3 OH230254 2.649 7.024 19.025 0.3126 -0.0991 -0.2108 40064TIP3 H130255 2.632 7.105 18.977 -0.0052 -0.3177 -0.4695 40064TIP3 H230256 2.590 6.959 18.986 2.0121 -0.9981 -1.4536 40065TIP3 OH230257 7.439 9.298 1.994 0.6654 -0.2383 0.2918 40065TIP3 H130258 7.487 9.221 1.965 0.1566 -0.9617 1.2859 40065TIP3 H230259 7.506 9.363 2.014 1.4596 -1.7818 3.2936 40066TIP3 OH230260 7.585 4.474 22.143 0.3603 1.0058 -0.3688 40066TIP3 H130261 7.495 4.485 22.110 0.8432 2.6464 -1.2397 40066TIP3 H230262 7.637 4.456 22.064 0.7094 -0.7248 0.2181 40067TIP3 OH230263 1.098 7.639 21.533 0.1676 0.3072 -0.3037 40067TIP3 H130264 1.008 7.624 21.504 0.4123 -2.0713 -0.0053 40067TIP3 H230265 1.152 7.612 21.458 0.6670 1.0759 -0.2359 40068TIP3 OH230266 4.791 11.098 19.856 -0.6927 -0.0312 -0.0360 40068TIP3 H130267 4.782 11.190 19.880 0.1401 -0.1560 0.8020 40068TIP3 H230268 4.869 11.068 19.903 -0.1360 -0.8003 -1.3742 40069TIP3 OH230269 0.898 9.901 21.542 -0.0597 -0.4775 -0.1562 40069TIP3 H130270 0.814 9.873 21.578 -1.3131 1.0684 -1.6814 40069TIP3 H230271 0.875 9.947 21.461 2.3325 -0.6652 -1.0249 40070TIP3 OH230272 7.727 5.390 0.903 0.1859 0.5719 0.0600 40070TIP3 H130273 7.767 5.332 0.968 -0.3110 0.0834 -0.0613 40070TIP3 H230274 7.654 5.339 0.867 0.7826 0.6227 -1.2816 40071TIP3 OH230275 1.794 4.662 19.331 -0.6213 0.6088 -0.2193 40071TIP3 H130276 1.792 4.734 19.394 1.4633 -0.6358 1.3823 40071TIP3 H230277 1.817 4.704 19.248 -0.6881 1.9332 0.4062 40072TIP3 OH230278 9.400 1.425 2.973 -0.1657 -0.3978 -0.8058 40072TIP3 H130279 9.487 1.416 3.013 -0.8966 -0.5910 0.8157 40072TIP3 H230280 9.380 1.519 2.980 -0.0139 -0.3221 -1.3551 40073TIP3 OH230281 9.013 8.442 1.700 0.0912 -0.1920 0.4799 40073TIP3 H130282 9.067 8.491 1.638 -0.0203 -0.9298 -0.2189 40073TIP3 H230283 8.965 8.380 1.646 0.0404 -0.9030 1.3189 40074TIP3 OH230284 7.321 4.075 21.241 -0.1749 -0.3251 0.0716 40074TIP3 H130285 7.319 3.999 21.183 -1.3756 -0.0615 -0.2628 40074TIP3 H230286 7.352 4.040 21.325 -2.6988 -1.6780 0.5489 40075TIP3 OH230287 11.389 0.242 21.436 0.0197 0.4607 -0.1977 40075TIP3 H130288 11.326 0.275 21.372 -0.5749 0.5802 0.4414 40075TIP3 H230289 11.457 0.200 21.383 0.0532 1.4309 -0.9640 40076TIP3 OH230290 0.328 9.488 1.524 -0.0632 0.3506 -0.2606 40076TIP3 H130291 0.342 9.553 1.593 -0.2864 -0.4979 0.6029 40076TIP3 H230292 0.256 9.523 1.472 -1.3155 0.0274 1.1921 40077TIP3 OH230293 6.314 11.109 20.089 0.3636 -0.5416 0.2694 40077TIP3 H130294 6.271 11.186 20.053 1.7651 -0.7353 -2.0278 40077TIP3 H230295 6.371 11.077 20.018 1.6058 -2.3157 1.9345 40078TIP3 OH230296 6.364 4.387 22.233 0.8119 0.0499 0.7205 40078TIP3 H130297 6.429 4.357 22.168 -1.2487 -0.1458 -1.3857 40078TIP3 H230298 6.302 4.314 22.240 0.7902 0.1975 2.7502 40079TIP3 OH230299 7.067 1.440 1.497 0.6754 0.2786 0.0863 40079TIP3 H130300 7.050 1.347 1.482 -2.0196 0.5614 0.8277 40079TIP3 H230301 7.162 1.447 1.495 1.0043 -2.5802 0.5275 40080TIP3 OH230302 7.583 7.796 3.391 -0.0803 -0.6667 0.1199 40080TIP3 H130303 7.524 7.722 3.376 -1.0578 0.3134 -1.2315 40080TIP3 H230304 7.544 7.843 3.465 0.2590 -1.2279 0.6556 40081TIP3 OH230305 4.933 7.258 0.581 -0.1311 0.1047 0.2253 40081TIP3 H130306 4.901 7.172 0.557 -0.0405 0.3019 -0.6193 40081TIP3 H230307 5.003 7.277 0.518 -1.2745 1.5034 -0.6914 40082TIP3 OH230308 2.205 9.034 19.116 -0.0411 -0.2596 0.1003 40082TIP3 H130309 2.188 9.127 19.103 -0.6398 -0.2967 0.5599 40082TIP3 H230310 2.119 8.997 19.135 0.5993 -0.3060 3.5896 40083TIP3 OH230311 3.335 6.947 1.237 0.2783 0.2613 0.0886 40083TIP3 H130312 3.285 6.881 1.285 -1.6290 0.3086 -1.6847 40083TIP3 H230313 3.346 7.019 1.298 0.2901 -0.7379 1.2968 40084TIP3 OH230314 0.126 1.166 21.262 -0.5351 -0.6426 -0.4160 40084TIP3 H130315 0.194 1.156 21.195 -0.6596 1.8859 -1.0456 40084TIP3 H230316 0.166 1.224 21.327 -1.5876 -0.2769 -0.0798 40085TIP3 OH230317 3.785 4.070 19.781 -0.5290 -0.0731 0.2653 40085TIP3 H130318 3.718 4.119 19.734 2.1243 2.7271 -0.9375 40085TIP3 H230319 3.779 4.101 19.871 -0.0858 1.1409 -0.1042 40086TIP3 OH230320 8.595 6.294 20.697 -0.2407 0.6921 -0.3415 40086TIP3 H130321 8.644 6.278 20.778 -1.8595 -0.2927 0.4972 40086TIP3 H230322 8.581 6.388 20.695 0.8312 0.8725 -0.1094 40087TIP3 OH230323 4.325 1.564 0.080 -0.0257 -0.1697 -0.2395 40087TIP3 H130324 4.406 1.601 0.115 0.3671 -0.3297 -0.9732 40087TIP3 H230325 4.291 1.509 0.152 0.7161 -0.4122 -0.0624 40088TIP3 OH230326 2.416 9.155 3.629 0.2867 -0.8678 -0.5114 40088TIP3 H130327 2.399 9.173 3.537 1.3282 0.4038 -0.4888 40088TIP3 H230328 2.390 9.235 3.675 0.7540 -1.0899 0.1611 40089TIP3 OH230329 7.140 9.160 19.220 -0.0672 -0.5063 -0.1152 40089TIP3 H130330 7.118 9.228 19.157 0.8268 1.8120 1.8803 40089TIP3 H230331 7.218 9.117 19.184 -0.8476 -0.7577 -1.5695 40090TIP3 OH230332 7.751 9.435 2.259 0.0946 -0.1193 0.2399 40090TIP3 H130333 7.727 9.351 2.219 -1.9121 0.3992 0.2257 40090TIP3 H230334 7.780 9.412 2.348 1.6495 -0.9955 -0.4665 40091TIP3 OH230335 1.209 1.708 20.201 0.6995 -0.2890 -0.0526 40091TIP3 H130336 1.119 1.677 20.206 0.6359 -0.0701 0.2055 40091TIP3 H230337 1.263 1.633 20.225 0.4852 0.2290 2.2511 40092TIP3 OH230338 5.731 10.615 18.687 0.3120 -0.0374 -0.2146 40092TIP3 H130339 5.800 10.558 18.720 1.1655 0.6028 -0.8450 40092TIP3 H230340 5.671 10.555 18.642 -0.1170 -0.7264 1.2134 40093TIP3 OH230341 3.007 0.399 0.850 0.2056 -0.1242 0.4983 40093TIP3 H130342 3.075 0.450 0.806 -0.1434 -0.1573 -0.0933 40093TIP3 H230343 2.950 0.464 0.890 0.1692 -0.0773 0.3675 40094TIP3 OH230344 0.054 6.186 19.686 -0.3452 -0.4630 0.0400 40094TIP3 H130345 0.062 6.219 19.597 -1.0124 -2.1450 -0.6930 40094TIP3 H230346 0.130 6.127 19.696 -1.1993 -1.6279 -0.0817 40095TIP3 OH230347 5.323 6.010 19.842 1.0009 -0.8190 -0.1200 40095TIP3 H130348 5.306 5.923 19.878 0.4564 0.0446 1.8748 40095TIP3 H230349 5.255 6.066 19.879 0.7220 0.3058 -2.1673 40096TIP3 OH230350 2.504 11.475 18.797 -0.3130 -0.1562 -0.3213 40096TIP3 H130351 2.453 11.434 18.867 -0.5367 -0.1001 -0.4504 40096TIP3 H230352 2.458 11.450 18.717 -1.7561 2.1278 -0.3074 40097TIP3 OH230353 8.512 4.463 0.476 0.7470 -0.6393 -0.0324 40097TIP3 H130354 8.455 4.386 0.470 -1.9185 1.3042 -2.0161 40097TIP3 H230355 8.585 4.443 0.417 0.8205 -2.1533 0.5249 40098TIP3 OH230356 10.599 11.243 18.874 -0.0767 -0.1552 -0.4151 40098TIP3 H130357 10.510 11.274 18.860 -0.2979 -0.1952 0.7341 40098TIP3 H230358 10.644 11.259 18.792 -1.3263 -0.7746 -1.2588 40099TIP3 OH230359 2.431 1.524 18.831 -0.2784 0.2494 0.4040 40099TIP3 H130360 2.496 1.592 18.816 1.0324 -1.2806 -1.3525 40099TIP3 H230361 2.458 1.482 18.913 0.6887 -0.0395 -0.0466 40100TIP3 OH230362 6.752 8.564 1.150 -0.2890 0.3402 -0.4485 40100TIP3 H130363 6.764 8.527 1.237 -1.1391 0.1275 -0.4197 40100TIP3 H230364 6.666 8.533 1.122 0.6689 -1.0119 -2.0704 40101TIP3 OH230365 11.216 4.922 3.157 0.4737 -0.3193 0.0387 40101TIP3 H130366 11.293 4.931 3.213 -0.2975 1.4108 0.9071 40101TIP3 H230367 11.196 4.829 3.159 1.9493 -0.6511 0.6069 40102TIP3 OH230368 7.206 2.218 2.508 0.1441 -0.2675 0.0102 40102TIP3 H130369 7.217 2.182 2.596 1.6891 -0.8264 -0.3737 40102TIP3 H230370 7.295 2.235 2.478 -0.4550 3.0873 -0.1944 40103TIP3 OH230371 10.648 5.888 20.690 -0.2276 0.0579 -0.3731 40103TIP3 H130372 10.631 5.874 20.597 0.3024 0.4716 -0.5359 40103TIP3 H230373 10.602 5.816 20.734 -0.7188 0.0258 -0.9316 40104TIP3 OH230374 3.917 6.288 20.744 0.1034 0.8552 -0.5281 40104TIP3 H130375 3.956 6.272 20.659 2.3120 1.1768 0.3600 40104TIP3 H230376 3.962 6.366 20.778 -1.1198 1.0818 0.7147 40105TIP3 OH230377 3.359 10.011 20.132 -0.0468 -0.5930 -0.1777 40105TIP3 H130378 3.312 10.068 20.072 -1.3673 -2.3592 -0.9081 40105TIP3 H230379 3.372 10.063 20.211 0.4508 1.3013 -1.4517 40106TIP3 OH230380 1.905 4.521 18.694 -0.5962 0.4649 -0.1211 40106TIP3 H130381 1.902 4.432 18.728 1.6524 -0.3980 -1.9176 40106TIP3 H230382 1.832 4.526 18.632 -0.2392 -0.4305 -0.6262 40107TIP3 OH230383 11.567 7.754 1.792 -0.3001 0.1605 -0.5093 40107TIP3 H130384 11.646 7.750 1.737 -0.7924 -1.1277 -1.1718 40107TIP3 H230385 11.494 7.748 1.730 -0.8819 -0.4776 0.2101 40108TIP3 OH230386 5.424 7.502 21.549 0.6925 0.2025 -0.9154 40108TIP3 H130387 5.364 7.577 21.557 0.1019 -0.2548 -0.9889 40108TIP3 H230388 5.508 7.542 21.528 0.6409 0.9190 0.1697 40109TIP3 OH230389 0.736 6.870 0.354 -0.2205 0.9860 0.4044 40109TIP3 H130390 0.667 6.849 0.417 0.8684 1.0465 1.6587 40109TIP3 H230391 0.804 6.806 0.370 -0.1712 0.6122 -1.1710 40110TIP3 OH230392 8.900 7.696 20.043 0.0212 -0.1359 0.2600 40110TIP3 H130393 8.947 7.676 20.124 2.7251 1.3213 -0.8521 40110TIP3 H230394 8.958 7.668 19.973 -0.0909 2.8924 -1.2007 40111TIP3 OH230395 10.570 9.421 2.780 0.0776 0.1345 0.0258 40111TIP3 H130396 10.497 9.432 2.841 1.3075 0.4864 1.4969 40111TIP3 H230397 10.558 9.333 2.744 -1.5044 0.4862 -0.4061 40112TIP3 OH230398 2.542 11.014 19.701 -0.5016 0.0391 0.0762 40112TIP3 H130399 2.575 11.089 19.750 1.3274 -0.0115 -0.9840 40112TIP3 H230400 2.521 11.049 19.614 0.4741 -0.6455 -0.4638 40113TIP3 OH230401 8.937 8.164 19.703 0.0879 -0.3393 -0.0569 40113TIP3 H130402 8.848 8.187 19.731 0.2145 -0.9306 0.8511 40113TIP3 H230403 8.991 8.175 19.781 0.6010 -1.1794 -0.2801 40114TIP3 OH230404 10.569 0.709 19.982 -0.0199 -0.5850 0.3150 40114TIP3 H130405 10.520 0.649 20.037 -1.2575 -0.4355 -0.5791 40114TIP3 H230406 10.557 0.676 19.893 -2.1242 1.8036 -0.4249 40115TIP3 OH230407 5.458 3.303 2.357 0.2386 -0.2527 -0.1220 40115TIP3 H130408 5.391 3.256 2.408 0.1130 0.5857 0.5000 40115TIP3 H230409 5.432 3.290 2.266 1.5833 -3.5391 -0.2018 40116TIP3 OH230410 8.229 9.845 19.515 0.3267 0.3499 -0.3752 40116TIP3 H130411 8.161 9.779 19.501 -0.4620 1.0197 0.1701 40116TIP3 H230412 8.228 9.861 19.609 -0.8050 2.4531 -0.6753 40117TIP3 OH230413 4.746 5.703 20.771 0.3050 -0.0028 0.1004 40117TIP3 H130414 4.729 5.796 20.787 0.1854 -0.1545 0.8603 40117TIP3 H230415 4.764 5.698 20.677 0.9850 0.8920 0.1759 40118TIP3 OH230416 2.807 10.748 1.459 0.3772 -0.5146 -0.2052 40118TIP3 H130417 2.787 10.811 1.528 0.4212 -0.3473 -0.3410 40118TIP3 H230418 2.748 10.674 1.475 -0.6266 0.1227 -0.8118 40119TIP3 OH230419 6.658 8.186 3.886 0.1258 -0.3687 -0.5881 40119TIP3 H130420 6.639 8.228 3.802 -1.0072 -0.6978 -0.5083 40119TIP3 H230421 6.666 8.259 3.948 -2.9058 -0.2138 -0.2328 40120TIP3 OH230422 6.876 6.242 20.531 -0.7634 -0.2478 -0.0584 40120TIP3 H130423 6.792 6.209 20.499 -0.2964 -1.6779 0.1201 40120TIP3 H230424 6.853 6.305 20.598 -1.7270 1.1947 -1.6621 40121TIP3 OH230425 5.649 6.351 19.268 0.0829 0.0922 -1.0134 40121TIP3 H130426 5.642 6.392 19.354 0.5367 -0.4872 -0.6895 40121TIP3 H230427 5.739 6.371 19.239 0.4041 -0.8787 -0.7303 40122TIP3 OH230428 6.130 11.103 0.708 0.2953 -0.7254 -0.0058 40122TIP3 H130429 6.162 11.161 0.778 -1.2034 -0.5333 0.5507 40122TIP3 H230430 6.152 11.150 0.627 0.8293 -0.3018 0.3751 40123TIP3 OH230431 9.702 0.338 2.687 -0.0402 -0.0093 -0.1004 40123TIP3 H130432 9.730 0.283 2.614 -1.1252 -1.0301 0.2302 40123TIP3 H230433 9.635 0.287 2.732 1.6603 -0.1181 2.5795 40124TIP3 OH230434 9.076 6.205 2.022 0.1626 -0.3404 0.3149 40124TIP3 H130435 9.106 6.192 1.932 2.3857 -0.0550 0.9562 40124TIP3 H230436 8.995 6.255 2.013 1.2430 1.2207 -1.4913 40125TIP3 OH230437 5.057 4.002 1.409 0.8587 -0.1380 0.2898 40125TIP3 H130438 5.040 3.989 1.316 -2.9094 0.8783 0.6651 40125TIP3 H230439 5.107 3.925 1.435 -0.4053 -1.8820 -2.0569 40126TIP3 OH230440 8.315 11.204 20.719 -0.0315 -0.1793 -0.0077 40126TIP3 H130441 8.267 11.266 20.664 -0.7906 -0.0277 0.8007 40126TIP3 H230442 8.380 11.258 20.765 -1.8528 0.3942 2.0420 40127TIP3 OH230443 10.276 6.789 1.151 -0.1243 0.6357 -0.4257 40127TIP3 H130444 10.298 6.832 1.234 0.7503 -1.6276 0.5978 40127TIP3 H230445 10.182 6.772 1.157 -0.1724 0.9719 -0.1609 40128TIP3 OH230446 9.483 3.751 19.090 0.2566 0.2887 0.1278 40128TIP3 H130447 9.526 3.758 19.004 -0.2831 2.2805 -0.0287 40128TIP3 H230448 9.395 3.719 19.071 0.2391 0.4373 -0.0449 40129TIP3 OH230449 3.187 2.565 19.918 0.5614 0.0641 0.4229 40129TIP3 H130450 3.255 2.599 19.859 -0.5256 0.8021 -0.4604 40129TIP3 H230451 3.123 2.525 19.859 -0.3871 0.5217 1.1177 40130TIP3 OH230452 2.367 8.795 21.757 -0.2012 0.2309 0.2246 40130TIP3 H130453 2.429 8.740 21.805 -1.6179 0.0937 2.0115 40130TIP3 H230454 2.402 8.883 21.763 -0.1365 0.1472 1.1503 40131TIP3 OH230455 11.442 4.321 20.828 -0.3326 -0.3582 0.6250 40131TIP3 H130456 11.362 4.319 20.880 -1.0007 0.7051 -0.3179 40131TIP3 H230457 11.489 4.398 20.861 -0.7876 0.3584 -0.3384 40132TIP3 OH230458 1.500 9.568 0.702 -0.2250 0.3676 0.1825 40132TIP3 H130459 1.453 9.536 0.625 1.9410 0.7951 -1.4345 40132TIP3 H230460 1.441 9.552 0.776 -3.0683 1.3927 -1.7147 40133TIP3 OH230461 2.731 2.615 19.943 -0.0054 -0.0831 -0.3846 40133TIP3 H130462 2.642 2.588 19.920 -0.2080 2.0817 -2.5138 40133TIP3 H230463 2.720 2.679 20.013 -0.0688 -0.2422 -0.2488 40134TIP3 OH230464 3.726 6.267 21.121 0.1842 -0.1299 0.3396 40134TIP3 H130465 3.660 6.215 21.167 1.1556 -0.5868 1.2272 40134TIP3 H230466 3.677 6.342 21.087 -1.0141 -1.0223 0.0071 40135TIP3 OH230467 10.322 3.030 20.598 -0.2153 -0.8492 0.9410 40135TIP3 H130468 10.376 2.953 20.617 1.4421 0.1930 0.5490 40135TIP3 H230469 10.367 3.102 20.641 -1.7843 -0.0640 1.3468 40136TIP3 OH230470 1.735 7.638 20.881 -0.0914 -0.0219 0.1356 40136TIP3 H130471 1.735 7.597 20.968 -1.2335 -0.2266 0.0572 40136TIP3 H230472 1.644 7.664 20.867 0.3759 1.4583 -0.3342 40137TIP3 OH230473 1.045 9.156 1.897 0.4448 -0.4028 0.4283 40137TIP3 H130474 0.973 9.218 1.915 0.2319 -0.3024 -0.6495 40137TIP3 H230475 1.044 9.096 1.971 0.2801 0.5471 1.2206 40138TIP3 OH230476 3.767 6.424 22.132 0.1222 0.4402 0.0671 40138TIP3 H130477 3.719 6.363 22.189 -1.5121 0.3218 -1.3353 40138TIP3 H230478 3.746 6.510 22.167 1.5232 0.2715 1.3827 40139TIP3 OH230479 6.290 8.676 19.033 -0.4750 0.3183 -0.2551 40139TIP3 H130480 6.304 8.699 18.941 0.0593 -1.2702 -0.5954 40139TIP3 H230481 6.375 8.645 19.063 -0.6585 0.7825 0.7841 40140TIP3 OH230482 8.141 10.769 19.026 -0.2499 -0.0610 -0.0035 40140TIP3 H130483 8.235 10.758 19.010 0.1611 1.8653 0.8309 40140TIP3 H230484 8.115 10.691 19.074 1.1363 -0.2035 0.5446 40141TIP3 OH230485 9.519 5.147 2.310 -0.0736 0.3190 0.0789 40141TIP3 H130486 9.474 5.231 2.311 0.5417 0.6894 2.0567 40141TIP3 H230487 9.521 5.122 2.218 -2.9445 0.9803 -0.2711 40142TIP3 OH230488 6.820 11.245 19.535 0.7116 0.4014 0.3649 40142TIP3 H130489 6.861 11.309 19.593 -0.7137 2.0765 -0.3575 40142TIP3 H230490 6.882 11.173 19.530 2.3978 1.7232 1.2540 40143TIP3 OH230491 1.581 4.106 22.102 0.2023 -1.4404 0.3566 40143TIP3 H130492 1.495 4.106 22.145 0.2630 -2.3914 0.4940 40143TIP3 H230493 1.642 4.083 22.172 0.7759 0.6296 0.6071 40144TIP3 OH230494 10.062 10.218 20.310 -0.0291 -0.1936 -0.2194 40144TIP3 H130495 10.125 10.285 20.281 1.1671 0.8021 3.9730 40144TIP3 H230496 9.979 10.266 20.317 0.0625 -0.0035 -0.4097 40145TIP3 OH230497 2.464 0.145 1.091 -0.3258 0.1431 0.2867 40145TIP3 H130498 2.514 0.111 1.165 0.2127 0.8840 0.2818 40145TIP3 H230499 2.531 0.176 1.030 -0.7811 1.1485 0.2770 40146TIP3 OH230500 0.531 4.401 2.664 -1.0227 -0.4148 0.7839 40146TIP3 H130501 0.523 4.413 2.759 -1.9037 -2.0628 0.9662 40146TIP3 H230502 0.619 4.367 2.652 -0.2695 1.4582 0.7872 40147TIP3 OH230503 7.655 3.699 2.803 0.1685 -0.1062 0.0489 40147TIP3 H130504 7.648 3.624 2.744 1.3791 0.9928 -1.5642 40147TIP3 H230505 7.682 3.772 2.747 1.5153 0.9712 1.9859 40148TIP3 OH230506 11.042 7.247 2.459 -0.4767 0.4940 -0.1985 40148TIP3 H130507 10.950 7.254 2.484 -0.6412 -0.0249 -0.6229 40148TIP3 H230508 11.062 7.330 2.417 -0.7620 0.5975 -0.1291 40149TIP3 OH230509 2.317 10.142 20.455 -0.1262 -0.1511 -0.1675 40149TIP3 H130510 2.375 10.118 20.527 0.2367 -0.1619 -0.4638 40149TIP3 H230511 2.235 10.166 20.498 0.3873 0.7600 0.3126 40150TIP3 OH230512 10.102 0.550 1.570 0.2801 -0.0068 0.5636 40150TIP3 H130513 10.057 0.484 1.518 -1.3780 1.9603 -0.6288 40150TIP3 H230514 10.194 0.524 1.567 0.2987 -0.0801 -3.3467 40151TIP3 OH230515 10.697 11.152 20.388 0.1461 0.1569 -0.1910 40151TIP3 H130516 10.770 11.093 20.403 0.5454 0.0751 -2.2191 40151TIP3 H230517 10.620 11.095 20.381 -0.0858 0.2122 1.5141 40152TIP3 OH230518 6.681 1.114 2.556 -0.6730 0.0900 0.3755 40152TIP3 H130519 6.767 1.114 2.515 -0.3673 -2.8231 0.8330 40152TIP3 H230520 6.619 1.122 2.483 -0.0476 -1.1996 -0.3274 40153TIP3 OH230521 4.505 2.517 19.904 -0.1184 0.1865 -0.0757 40153TIP3 H130522 4.516 2.527 19.810 0.5046 1.9616 0.1361 40153TIP3 H230523 4.507 2.423 19.919 -1.7566 -0.2206 -1.9894 40154TIP3 OH230524 2.073 3.979 3.083 0.0910 -0.1989 -0.0474 40154TIP3 H130525 2.001 4.040 3.065 1.5269 1.7235 0.4099 40154TIP3 H230526 2.103 4.002 3.170 -0.4664 -2.8663 0.9602 40155TIP3 OH230527 1.309 2.164 19.416 -0.6349 -0.0093 0.3321 40155TIP3 H130528 1.365 2.176 19.339 -0.3962 -0.4491 0.4312 40155TIP3 H230529 1.354 2.209 19.487 0.4308 -1.6931 0.7807 40156TIP3 OH230530 1.873 1.246 21.932 0.0125 -0.2819 0.5021 40156TIP3 H130531 1.794 1.299 21.925 0.7397 0.8121 0.2027 40156TIP3 H230532 1.940 1.298 21.887 1.2896 -0.3662 2.2002 40157TIP3 OH230533 2.408 5.869 2.185 -0.6893 -0.0509 0.0356 40157TIP3 H130534 2.489 5.868 2.235 -1.3733 -2.1179 1.2217 40157TIP3 H230535 2.382 5.777 2.179 -1.7029 0.3135 -2.4137 40158TIP3 OH230536 6.116 2.559 0.440 -0.3442 0.1145 -0.0340 40158TIP3 H130537 6.105 2.465 0.424 -0.6639 0.3505 -1.2946 40158TIP3 H230538 6.192 2.584 0.388 0.9208 0.2199 1.7787 40159TIP3 OH230539 9.387 10.601 19.291 0.4643 -0.0598 0.1873 40159TIP3 H130540 9.380 10.682 19.240 -0.6476 0.6633 1.4272 40159TIP3 H230541 9.390 10.532 19.225 0.9612 0.9491 -0.8954 40160TIP3 OH230542 7.348 2.981 3.298 -0.3173 0.0137 -0.2904 40160TIP3 H130543 7.281 3.029 3.251 -0.7534 0.7333 1.0100 40160TIP3 H230544 7.328 2.889 3.282 -0.9595 0.2422 -0.8057 40161TIP3 OH230545 9.770 11.322 21.398 0.3392 -0.3569 -0.2858 40161TIP3 H130546 9.693 11.271 21.371 0.2584 -0.9708 1.0698 40161TIP3 H230547 9.739 11.413 21.397 -0.9852 -0.7128 1.9486 40162TIP3 OH230548 1.058 11.176 2.151 -0.0898 -0.3424 0.4592 40162TIP3 H130549 1.126 11.109 2.152 1.3040 0.9998 -0.2456 40162TIP3 H230550 1.062 11.213 2.063 -1.9320 -0.3868 0.3062 40163TIP3 OH230551 10.529 9.544 19.431 -0.2393 -0.3653 -0.0329 40163TIP3 H130552 10.528 9.499 19.515 -1.2067 0.5907 0.4962 40163TIP3 H230553 10.591 9.495 19.378 0.5319 -0.8824 1.2939 40164TIP3 OH230554 6.191 4.973 20.973 0.4328 -0.1990 -0.0664 40164TIP3 H130555 6.238 4.930 20.901 0.2034 1.2219 -1.0956 40164TIP3 H230556 6.226 4.930 21.052 0.8875 -1.6004 -0.9792 40165TIP3 OH230557 10.474 0.679 22.435 0.6703 -0.4156 0.4110 40165TIP3 H130558 10.568 0.694 22.422 0.7360 -1.7356 -0.8092 40165TIP3 H230559 10.446 0.630 22.358 -1.2911 0.9430 0.1688 40166TIP3 OH230560 8.113 6.918 21.338 0.5195 0.5434 0.1867 40166TIP3 H130561 8.132 6.996 21.285 0.6971 0.9945 0.9034 40166TIP3 H230562 8.199 6.882 21.358 0.4086 -0.6620 -1.3156 40167TIP3 OH230563 6.132 7.471 18.888 -0.0688 -0.3206 1.0487 40167TIP3 H130564 6.216 7.427 18.876 0.8134 1.7271 -1.1006 40167TIP3 H230565 6.140 7.553 18.839 -3.0025 0.4001 1.5492 40168TIP3 OH230566 0.174 10.317 0.842 0.3075 0.8871 -0.2331 40168TIP3 H130567 0.228 10.267 0.903 -1.5327 -1.5515 -0.4192 40168TIP3 H230568 0.129 10.381 0.896 0.1417 0.0255 0.6903 40169TIP3 OH230569 10.703 5.567 21.254 -0.1001 -0.1921 0.0385 40169TIP3 H130570 10.675 5.563 21.345 -0.8702 -0.8244 -0.2207 40169TIP3 H230571 10.799 5.572 21.259 -0.1816 1.0786 0.9021 40170TIP3 OH230572 10.308 10.250 1.778 0.3571 -0.0078 -0.2433 40170TIP3 H130573 10.342 10.179 1.724 4.2322 1.1607 0.3942 40170TIP3 H230574 10.277 10.315 1.714 -1.2503 -1.2978 -0.8465 40171TIP3 OH230575 6.841 1.142 2.218 -0.1262 0.2003 -0.2020 40171TIP3 H130576 6.822 1.216 2.276 -1.7283 -0.2715 -0.0730 40171TIP3 H230577 6.771 1.079 2.236 0.8710 -1.1062 -0.7281 40172TIP3 OH230578 3.657 7.286 21.182 0.1431 -0.5334 -0.4470 40172TIP3 H130579 3.585 7.325 21.133 0.2379 0.0932 -0.0994 40172TIP3 H230580 3.623 7.203 21.215 -0.1716 -0.5903 -0.9119 40173TIP3 OH230581 5.409 6.699 0.970 0.6539 0.5224 0.1836 40173TIP3 H130582 5.354 6.696 1.048 1.5402 1.6918 0.8983 40173TIP3 H230583 5.359 6.652 0.903 0.2118 -1.1766 1.6456 40174TIP3 OH230584 1.902 2.505 22.197 0.2693 0.5423 0.8469 40174TIP3 H130585 1.887 2.423 22.242 -1.8704 0.0370 -0.6245 40174TIP3 H230586 1.993 2.528 22.217 0.5476 -1.5546 2.2379 40175TIP3 OH230587 4.475 8.263 19.645 0.1410 0.2770 -0.1906 40175TIP3 H130588 4.400 8.253 19.704 -1.7529 0.5310 -2.4385 40175TIP3 H230589 4.534 8.322 19.692 -0.0891 -1.4832 2.4941 40176TIP3 OH230590 4.911 10.637 18.813 -0.3199 0.2207 -0.0616 40176TIP3 H130591 4.964 10.588 18.750 -1.0001 -0.0990 -0.3943 40176TIP3 H230592 4.881 10.713 18.764 -1.0746 -0.1674 -0.2168 40177TIP3 OH230593 7.818 10.726 18.969 -0.2544 0.0210 -0.3603 40177TIP3 H130594 7.852 10.723 19.058 1.1873 -0.7900 -0.8919 40177TIP3 H230595 7.890 10.691 18.915 -0.3122 2.2888 -2.0774 40178TIP3 OH230596 5.180 5.979 2.412 -0.3589 0.4862 0.2278 40178TIP3 H130597 5.134 6.063 2.410 0.0075 0.6793 -0.8135 40178TIP3 H230598 5.157 5.937 2.330 -0.0198 -0.1490 0.4504 40179TIP3 OH230599 1.274 7.385 20.799 -0.0291 0.0881 -0.2741 40179TIP3 H130600 1.235 7.422 20.879 -0.1379 -1.7274 0.5621 40179TIP3 H230601 1.213 7.412 20.730 0.2309 1.9615 0.1621 40180TIP3 OH230602 11.491 9.280 3.512 -0.4199 0.1112 -0.0763 40180TIP3 H130603 11.547 9.333 3.569 -0.3388 1.0811 -1.0164 40180TIP3 H230604 11.479 9.198 3.560 -0.0006 0.7199 1.1269 40181TIP3 OH230605 2.551 10.298 1.767 0.1939 0.0919 0.0285 40181TIP3 H130606 2.497 10.222 1.790 0.3390 -0.0614 -0.1322 40181TIP3 H230607 2.530 10.364 1.833 1.7303 -0.8636 1.5628 40182TIP3 OH230608 8.200 8.781 3.781 0.3897 0.4572 -0.3804 40182TIP3 H130609 8.259 8.714 3.815 1.7543 -0.0427 -3.3694 40182TIP3 H230610 8.258 8.850 3.750 -0.9620 2.6890 1.7454 40183TIP3 OH230611 4.186 1.946 1.716 -0.5062 -0.0672 0.3092 40183TIP3 H130612 4.103 1.952 1.763 -1.4014 -0.6488 -1.1410 40183TIP3 H230613 4.185 1.859 1.676 1.0453 -0.2873 0.6751 40184TIP3 OH230614 11.485 1.668 21.775 -0.3435 0.1690 -0.3084 40184TIP3 H130615 11.398 1.637 21.801 -0.3613 0.4340 -0.0419 40184TIP3 H230616 11.469 1.720 21.697 -0.0273 -2.4416 -2.2292 40185TIP3 OH230617 5.100 2.601 1.818 0.3178 -0.1063 -0.1013 40185TIP3 H130618 5.109 2.526 1.759 -3.3501 -1.0871 0.3558 40185TIP3 H230619 5.048 2.664 1.768 0.9194 0.9479 0.5618 40186TIP3 OH230620 0.470 7.707 21.872 0.2902 -0.3754 -0.3379 40186TIP3 H130621 0.476 7.780 21.933 0.4978 -0.5019 -0.2059 40186TIP3 H230622 0.452 7.749 21.787 0.0297 -0.2002 -0.1979 40187TIP3 OH230623 5.841 4.805 20.252 0.2109 0.5718 0.0411 40187TIP3 H130624 5.910 4.824 20.317 1.1005 -0.5799 -0.5287 40187TIP3 H230625 5.827 4.711 20.260 -0.8735 0.6972 -0.2966 40188TIP3 OH230626 8.379 1.052 21.621 -0.3294 0.2709 -0.0762 40188TIP3 H130627 8.288 1.022 21.610 -0.0053 -0.1135 -2.0740 40188TIP3 H230628 8.376 1.145 21.600 -0.6030 0.7613 1.9895 40189TIP3 OH230629 10.177 10.169 2.188 -0.0403 -0.3903 -0.1326 40189TIP3 H130630 10.227 10.093 2.216 -0.3963 -0.4715 0.2925 40189TIP3 H230631 10.093 10.134 2.159 -0.2847 -0.1466 0.2601 40190TIP3 OH230632 2.456 3.064 20.613 0.7767 -0.5747 -0.0872 40190TIP3 H130633 2.468 3.144 20.561 2.7906 -0.8468 -0.1229 40190TIP3 H230634 2.506 3.080 20.693 0.5804 -1.5251 0.2405 40191TIP3 OH230635 7.510 11.287 19.163 0.0363 0.5288 0.6733 40191TIP3 H130636 7.534 11.261 19.252 -1.8096 -0.2501 0.9770 40191TIP3 H230637 7.505 11.205 19.115 1.6899 0.9856 -0.3792 40192TIP3 OH230638 0.868 0.523 1.517 0.5366 0.1538 -0.2250 40192TIP3 H130639 0.853 0.497 1.608 1.4721 -2.3467 -0.7023 40192TIP3 H230640 0.963 0.530 1.510 0.5629 -0.9403 -1.2720 40193TIP3 OH230641 10.668 7.893 0.068 0.5573 -0.0246 0.1005 40193TIP3 H130642 10.741 7.882 0.129 1.2222 0.4613 -0.6012 40193TIP3 H230643 10.635 7.981 0.085 0.7087 0.0913 -0.2078 40194TIP3 OH230644 8.985 7.985 3.538 0.3099 -0.7591 -0.5975 40194TIP3 H130645 9.037 8.054 3.578 -1.3547 1.1161 -1.4777 40194TIP3 H230646 8.906 7.980 3.591 -0.4183 -0.6361 -1.6391 40195TIP3 OH230647 7.346 4.231 0.094 0.7259 0.0081 0.6023 40195TIP3 H130648 7.428 4.183 0.108 -0.2608 -1.6181 1.1189 40195TIP3 H230649 7.359 4.275 0.010 1.1764 -2.4009 -0.6885 40196TIP3 OH230650 9.076 9.775 20.543 -0.3590 -0.4375 -0.4115 40196TIP3 H130651 9.147 9.834 20.570 -0.5797 -0.6227 0.6456 40196TIP3 H230652 9.010 9.832 20.504 -1.2749 0.3072 2.0286 40197TIP3 OH230653 7.643 8.481 2.161 -0.4633 -0.2525 0.4665 40197TIP3 H130654 7.643 8.449 2.070 -0.2283 1.2873 -0.1073 40197TIP3 H230655 7.734 8.501 2.179 -0.5342 -0.3943 0.9922 40198TIP3 OH230656 2.968 4.808 20.048 0.0746 0.2806 -0.1632 40198TIP3 H130657 2.930 4.883 20.001 0.9547 0.3372 -0.8181 40198TIP3 H230658 3.037 4.776 19.989 0.8388 0.0029 0.8556 40199TIP3 OH230659 0.750 7.310 19.880 -1.1644 0.8765 -0.0863 40199TIP3 H130660 0.765 7.387 19.825 -2.2507 1.0299 -0.1831 40199TIP3 H230661 0.698 7.251 19.825 0.8894 -0.6001 -0.5625 40200TIP3 OH230662 3.479 0.947 3.014 0.1777 0.3671 0.0335 40200TIP3 H130663 3.493 0.871 2.957 0.7984 -0.0503 0.7278 40200TIP3 H230664 3.568 0.976 3.037 -0.0579 0.1069 1.3336 40201TIP3 OH230665 3.770 8.019 19.539 -0.8149 0.0321 0.0507 40201TIP3 H130666 3.771 7.950 19.605 -1.1898 -0.5614 -0.5588 40201TIP3 H230667 3.768 7.973 19.455 -0.0981 0.7689 -0.3969 40202TIP3 OH230668 1.426 8.599 20.695 -0.0066 -0.2814 -0.5902 40202TIP3 H130669 1.461 8.539 20.629 1.5326 0.2040 -0.2564 40202TIP3 H230670 1.369 8.658 20.646 -0.0035 -0.8027 -1.2408 40203TIP3 OH230671 11.220 1.280 22.399 -0.1858 -0.8099 -0.0572 40203TIP3 H130672 11.267 1.287 22.316 0.2938 -0.9655 0.1972 40203TIP3 H230673 11.275 1.325 22.462 -1.9620 1.9983 -0.3552 40204TIP3 OH230674 1.066 5.907 20.096 0.4102 0.1057 -0.2720 40204TIP3 H130675 1.035 5.820 20.070 0.4141 0.4052 -1.2985 40204TIP3 H230676 1.147 5.890 20.144 -1.4532 -0.7444 2.9438 40205TIP3 OH230677 4.832 3.438 2.432 -0.1918 0.0556 0.1083 40205TIP3 H130678 4.785 3.521 2.435 1.4394 1.0452 -0.0663 40205TIP3 H230679 4.764 3.371 2.432 -1.6063 1.4173 -1.2698 40206TIP3 OH230680 3.260 2.474 2.744 0.4147 -0.1489 -0.2980 40206TIP3 H130681 3.166 2.487 2.727 0.6475 2.7347 0.2100 40206TIP3 H230682 3.293 2.434 2.664 -1.1641 -0.8056 -0.6636 40207TIP3 OH230683 5.335 9.168 1.606 -0.3531 0.0663 -0.2037 40207TIP3 H130684 5.376 9.084 1.627 -1.5444 -0.3351 0.6062 40207TIP3 H230685 5.283 9.150 1.527 -1.3840 -0.2360 0.5226 40208TIP3 OH230686 8.603 6.500 21.295 0.2818 -0.4256 -0.2275 40208TIP3 H130687 8.692 6.533 21.307 1.3915 -2.4517 -2.1521 40208TIP3 H230688 8.613 6.405 21.290 -2.1046 -0.7687 0.0833 40209TIP3 OH230689 8.841 1.758 0.720 -0.1986 0.3460 -1.0719 40209TIP3 H130690 8.828 1.686 0.782 1.2334 1.5298 0.7362 40209TIP3 H230691 8.757 1.804 0.718 -1.3194 -1.6263 -2.7076 40210TIP3 OH230692 3.063 0.317 2.804 0.4247 0.2774 -0.0321 40210TIP3 H130693 3.016 0.273 2.875 -1.0424 -0.6196 -1.4838 40210TIP3 H230694 3.155 0.296 2.820 0.0917 -0.2290 1.3738 40211TIP3 OH230695 5.817 0.067 19.702 0.6411 -0.1311 0.2318 40211TIP3 H130696 5.889 0.004 19.707 0.5705 -0.2565 -0.2655 40211TIP3 H230697 5.843 0.128 19.633 -0.2472 -0.8544 -0.7836 40212TIP3 OH230698 4.833 2.739 20.701 -0.2230 0.1905 0.8973 40212TIP3 H130699 4.790 2.743 20.616 0.4268 -0.6612 0.5206 40212TIP3 H230700 4.839 2.831 20.729 -1.6545 0.3805 0.6598 40213TIP3 OH230701 11.393 8.519 20.752 0.0898 0.1502 -0.0029 40213TIP3 H130702 11.453 8.473 20.695 -0.3066 -1.3083 0.7006 40213TIP3 H230703 11.362 8.452 20.814 -1.1082 1.1836 0.5763 40214TIP3 OH230704 8.093 10.408 0.025 -0.6683 0.3626 -0.2362 40214TIP3 H130705 8.083 10.317 0.053 0.6509 0.3126 0.1284 40214TIP3 H230706 8.105 10.403 -0.069 1.0421 -0.0013 -0.0249 40215TIP3 OH230707 1.292 11.155 1.955 0.8440 0.0634 0.1039 40215TIP3 H130708 1.261 11.134 1.867 -1.2032 -0.3512 0.8786 40215TIP3 H230709 1.309 11.249 1.952 3.0369 -0.3090 -1.3326 40216TIP3 OH230710 0.364 6.839 0.167 0.6460 0.5919 0.2731 40216TIP3 H130711 0.448 6.829 0.123 -1.1373 -1.4932 -3.0579 40216TIP3 H230712 0.356 6.760 0.221 0.4219 0.2820 -0.2084 40217TIP3 OH230713 11.247 4.891 20.735 0.5791 -0.1739 0.2724 40217TIP3 H130714 11.193 4.818 20.705 0.3224 0.2365 -0.2881 40217TIP3 H230715 11.263 4.943 20.656 0.4284 0.5857 0.7312 40218TIP3 OH230716 7.553 4.264 3.665 0.0827 0.1764 -0.4473 40218TIP3 H130717 7.472 4.308 3.638 -0.4185 -0.5739 -0.2001 40218TIP3 H230718 7.532 4.171 3.661 0.5653 0.0032 0.7725 40219TIP3 OH230719 11.558 9.518 20.281 -0.4310 -0.6861 0.1843 40219TIP3 H130720 11.569 9.552 20.369 1.1248 -0.8513 0.0822 40219TIP3 H230721 11.486 9.569 20.244 -0.1364 0.3854 1.0472 40220TIP3 OH230722 7.442 4.760 20.756 0.3428 0.0357 -0.0575 40220TIP3 H130723 7.366 4.814 20.735 0.5617 0.5841 0.5285 40220TIP3 H230724 7.496 4.763 20.677 -0.1945 -0.2736 -0.4367 40221TIP3 OH230725 4.238 8.564 21.917 0.5219 -0.4588 0.1705 40221TIP3 H130726 4.259 8.619 21.992 -0.3953 -0.0022 0.1051 40221TIP3 H230727 4.147 8.585 21.896 0.5188 -1.1562 -0.5783 40222TIP3 OH230728 9.464 1.671 1.709 -0.4026 -0.8716 0.8359 40222TIP3 H130729 9.416 1.669 1.627 2.0795 1.6885 -0.8498 40222TIP3 H230730 9.554 1.649 1.685 1.0014 2.6267 2.2522 40223TIP3 OH230731 1.044 0.677 20.538 -0.2948 -0.1685 0.1095 40223TIP3 H130732 1.137 0.702 20.534 -0.2604 -0.3771 -0.6668 40223TIP3 H230733 1.035 0.611 20.470 -1.3902 1.1113 -1.0480 40224TIP3 OH230734 7.524 5.279 22.375 1.0168 0.2150 0.4560 40224TIP3 H130735 7.541 5.324 22.292 -0.7668 1.1537 0.5622 40224TIP3 H230736 7.592 5.212 22.380 0.1258 -1.0952 -2.6816 40225TIP3 OH230737 0.721 10.929 21.120 0.2180 -0.3805 0.4792 40225TIP3 H130738 0.702 10.912 21.212 -0.3334 -0.3397 0.3765 40225TIP3 H230739 0.636 10.942 21.079 0.5241 0.8926 0.2028 40226TIP3 OH230740 0.963 8.325 19.799 0.3838 -0.0608 -0.3884 40226TIP3 H130741 0.877 8.353 19.830 0.3257 0.1547 -0.7393 40226TIP3 H230742 0.979 8.242 19.844 -0.9197 -1.1753 -1.8591 40227TIP3 OH230743 10.383 10.419 0.161 -0.3150 0.7557 0.2946 40227TIP3 H130744 10.292 10.416 0.133 -0.0799 -0.0201 -0.4371 40227TIP3 H230745 10.423 10.485 0.104 0.0967 -0.6131 -1.0668 40228TIP3 OH230746 8.347 0.210 20.078 0.4373 -0.5144 0.4252 40228TIP3 H130747 8.318 0.300 20.096 -0.6598 -1.0485 1.4657 40228TIP3 H230748 8.432 0.203 20.121 0.9794 0.3066 -0.4800 40229TIP3 OH230749 2.442 7.778 1.547 -0.1062 -0.0824 -0.2714 40229TIP3 H130750 2.370 7.824 1.591 -0.0218 2.3143 -2.3719 40229TIP3 H230751 2.516 7.787 1.607 -0.7364 0.3752 0.4563 40230TIP3 OH230752 4.543 2.779 0.476 -0.1109 0.4437 0.0117 40230TIP3 H130753 4.629 2.756 0.511 -0.2311 0.8580 0.6058 40230TIP3 H230754 4.483 2.717 0.517 0.0125 -0.4486 -1.1195 40231TIP3 OH230755 9.932 6.764 20.742 0.4059 0.4257 -0.3131 40231TIP3 H130756 9.843 6.741 20.715 1.2864 -1.9070 -1.5278 40231TIP3 H230757 9.946 6.715 20.823 0.3996 1.2626 0.2021 40232TIP3 OH230758 3.357 8.528 22.231 -0.0893 0.1184 -0.0595 40232TIP3 H130759 3.366 8.611 22.279 -0.5779 -0.6129 1.3513 40232TIP3 H230760 3.269 8.533 22.193 -0.3425 0.0150 0.5010 40233TIP3 OH230761 11.060 11.340 1.866 1.1133 -0.0491 -0.0832 40233TIP3 H130762 11.065 11.435 1.872 -3.4085 0.3511 1.8404 40233TIP3 H230763 11.109 11.308 1.942 -0.7379 1.1386 1.7263 40234TIP3 OH230764 7.268 8.135 20.809 0.5209 -0.2973 -0.0096 40234TIP3 H130765 7.217 8.073 20.861 0.2134 1.6912 2.2563 40234TIP3 H230766 7.359 8.107 20.823 0.5952 1.0610 3.0795 40235TIP3 OH230767 6.574 11.025 22.033 -0.2861 0.0360 -0.2514 40235TIP3 H130768 6.493 11.007 22.081 -0.6089 0.0626 -0.7790 40235TIP3 H230769 6.546 11.080 21.960 0.3490 0.8128 0.0839 40236TIP3 OH230770 11.352 3.607 20.017 -0.6230 0.4278 -0.3722 40236TIP3 H130771 11.380 3.667 19.948 1.8005 -0.7314 -0.4977 40236TIP3 H230772 11.385 3.522 19.989 -0.8249 -0.3285 1.5349 40237TIP3 OH230773 4.996 7.589 20.947 -0.0778 -0.2061 0.2507 40237TIP3 H130774 4.945 7.642 21.008 -1.6121 -2.0101 0.6082 40237TIP3 H230775 4.946 7.509 20.936 1.1296 -0.7675 -1.8844 40238TIP3 OH230776 0.876 4.983 18.703 0.2174 -0.3810 0.5626 40238TIP3 H130777 0.873 4.904 18.650 0.1507 0.9131 -1.5025 40238TIP3 H230778 0.969 4.999 18.718 0.3271 0.0229 -0.4672 40239TIP3 OH230779 1.580 3.386 0.421 0.1116 0.0189 0.1116 40239TIP3 H130780 1.588 3.308 0.367 -0.7811 -0.1239 0.1669 40239TIP3 H230781 1.660 3.435 0.405 0.9259 -1.1572 0.4891 40240TIP3 OH230782 7.667 0.287 1.047 -0.2621 0.1181 -1.2557 40240TIP3 H130783 7.714 0.331 0.977 -1.4078 0.8129 -1.6227 40240TIP3 H230784 7.586 0.337 1.056 -0.3130 -0.2064 0.2967 40241TIP3 OH230785 4.436 9.023 0.687 0.8129 1.0411 -0.5526 40241TIP3 H130786 4.451 9.097 0.627 -0.9696 1.8810 -0.0043 40241TIP3 H230787 4.344 9.000 0.674 0.8884 0.0513 0.5709 40242TIP3 OH230788 3.622 7.678 21.008 -0.6271 -0.3037 0.3539 40242TIP3 H130789 3.649 7.686 20.917 -0.6311 -2.7711 0.0612 40242TIP3 H230790 3.692 7.628 21.049 -0.9284 0.2279 1.5740 40243TIP3 OH230791 3.809 4.345 2.018 0.1616 -0.1289 0.4938 40243TIP3 H130792 3.873 4.313 2.081 -1.1181 1.7008 2.8692 40243TIP3 H230793 3.770 4.422 2.059 -3.2025 -0.8222 -1.0211 40244TIP3 OH230794 1.924 8.739 18.670 -0.7054 0.0582 -0.6475 40244TIP3 H130795 1.993 8.784 18.719 -1.4319 1.2114 -0.6429 40244TIP3 H230796 1.970 8.678 18.614 0.1626 -1.4084 1.5287 40245TIP3 OH230797 1.435 6.274 1.084 0.0874 -0.4471 -0.1353 40245TIP3 H130798 1.370 6.204 1.074 -0.6896 0.4247 -1.3835 40245TIP3 H230799 1.513 6.240 1.042 0.0132 -0.9340 0.1070 40246TIP3 OH230800 0.056 2.736 20.164 -0.1117 0.6086 -0.0187 40246TIP3 H130801 0.126 2.798 20.187 -0.1082 -0.0347 1.7913 40246TIP3 H230802 0.089 2.692 20.085 2.1641 -0.5846 1.4765 40247TIP3 OH230803 2.027 10.065 19.161 0.2178 -0.8075 0.1456 40247TIP3 H130804 2.024 10.128 19.088 -0.2900 -0.8116 0.1582 40247TIP3 H230805 2.040 9.980 19.119 0.2025 -0.7769 0.0790 40248TIP3 OH230806 1.387 5.965 21.044 -0.1872 0.0606 0.6792 40248TIP3 H130807 1.354 5.879 21.069 1.8071 -0.4074 1.9421 40248TIP3 H230808 1.313 6.024 21.056 -1.7236 -1.4973 -0.6311 40249TIP3 OH230809 5.309 5.310 21.610 0.4000 -0.0290 -0.0518 40249TIP3 H130810 5.303 5.379 21.676 0.6304 -0.7836 0.7739 40249TIP3 H230811 5.390 5.330 21.562 0.4168 0.3210 0.1198 40250TIP3 OH230812 2.764 6.723 2.063 0.2393 -0.2196 -0.0978 40250TIP3 H130813 2.746 6.731 1.970 0.0841 1.4034 0.0431 40250TIP3 H230814 2.789 6.631 2.075 -0.7298 -0.7053 -1.5496 40251TIP3 OH230815 11.349 6.101 2.358 -0.1110 -0.5380 -0.4797 40251TIP3 H130816 11.426 6.049 2.383 0.4598 0.9427 1.0730 40251TIP3 H230817 11.330 6.074 2.268 1.6215 -1.6480 -0.5677 40252TIP3 OH230818 5.801 1.083 20.459 0.2111 -0.1891 0.5147 40252TIP3 H130819 5.879 1.093 20.405 0.8903 -0.9027 1.3284 40252TIP3 H230820 5.730 1.073 20.396 0.9676 -0.8716 -0.2611 40253TIP3 OH230821 2.729 10.565 19.939 0.0465 0.0852 0.0978 40253TIP3 H130822 2.696 10.582 19.851 0.6230 2.4689 0.2571 40253TIP3 H230823 2.824 10.566 19.930 0.1111 0.2873 0.7298 40254TIP3 OH230824 3.584 5.513 22.446 -0.0733 -0.9992 -0.3724 40254TIP3 H130825 3.535 5.583 22.489 -0.3393 -1.2292 -0.2988 40254TIP3 H230826 3.628 5.556 22.372 0.6675 -0.5346 0.3309 40255TIP3 OH230827 1.663 0.196 20.243 -0.1153 -0.2897 -0.5581 40255TIP3 H130828 1.636 0.181 20.153 -0.3210 0.0518 -0.5507 40255TIP3 H230829 1.744 0.247 20.236 0.2363 -0.8345 -0.5637 40256TIP3 OH230830 9.896 1.856 21.690 0.0429 0.4200 0.3953 40256TIP3 H130831 9.908 1.930 21.749 -0.4754 0.5254 0.3705 40256TIP3 H230832 9.984 1.820 21.680 0.0142 -0.1629 1.9624 40257TIP3 OH230833 1.368 9.271 18.846 -0.2769 -0.3123 -0.2578 40257TIP3 H130834 1.459 9.254 18.822 0.3004 0.9192 0.9098 40257TIP3 H230835 1.329 9.185 18.854 2.0613 -1.2638 3.8092 40258TIP3 OH230836 6.545 6.196 22.331 0.6109 0.2079 0.3066 40258TIP3 H130837 6.496 6.237 22.260 1.2939 2.8186 1.2439 40258TIP3 H230838 6.589 6.121 22.289 -1.7346 -0.4550 -1.1829 40259TIP3 OH230839 3.034 0.103 0.760 -0.8892 -0.5070 0.0681 40259TIP3 H130840 3.021 0.171 0.827 2.0602 -0.7207 1.0263 40259TIP3 H230841 3.065 0.151 0.683 -0.3313 -0.5767 0.2379 40260TIP3 OH230842 9.638 2.406 2.838 -0.3669 -0.1776 0.3021 40260TIP3 H130843 9.620 2.347 2.912 0.3060 0.4899 1.0205 40260TIP3 H230844 9.590 2.368 2.764 -0.3700 -1.3236 0.8813 40261TIP3 OH230845 10.931 1.458 1.923 -0.0685 0.3065 -0.6001 40261TIP3 H130846 10.886 1.532 1.882 0.7937 2.1359 1.5222 40261TIP3 H230847 11.023 1.469 1.899 -0.0492 -0.6233 -0.9917 40262TIP3 OH230848 4.651 8.882 3.360 0.7203 -0.2526 -0.4221 40262TIP3 H130849 4.694 8.880 3.275 2.6744 0.6225 0.4565 40262TIP3 H230850 4.703 8.945 3.411 -0.5576 -0.5332 1.3236 40263TIP3 OH230851 0.799 7.245 1.554 0.0001 -0.3319 -0.5666 40263TIP3 H130852 0.721 7.282 1.511 0.6446 2.9984 0.8209 40263TIP3 H230853 0.824 7.311 1.618 1.9754 -2.8790 1.4804 40264TIP3 OH230854 10.417 1.500 19.846 -0.1876 0.0781 0.3142 40264TIP3 H130855 10.339 1.556 19.842 0.1216 0.4902 -0.0811 40264TIP3 H230856 10.474 1.542 19.910 1.7210 2.4742 -2.6162 40265TIP3 OH230857 11.535 7.427 18.968 -0.5396 -0.0261 0.0998 40265TIP3 H130858 11.523 7.490 19.039 1.5693 -0.4408 0.8974 40265TIP3 H230859 11.448 7.387 18.957 -1.0052 0.2549 2.2526 40266TIP3 OH230860 8.933 0.171 18.613 -0.0377 -0.2968 0.4478 40266TIP3 H130861 8.945 0.135 18.525 -2.1025 -0.0935 0.0430 40266TIP3 H230862 8.908 0.262 18.599 0.2185 -0.0860 1.2888 40267TIP3 OH230863 8.375 6.391 19.276 0.6107 0.0952 -0.2222 40267TIP3 H130864 8.319 6.468 19.279 -1.6047 -1.3350 -1.8649 40267TIP3 H230865 8.464 6.425 19.262 -0.1824 2.3348 -0.1013 40268TIP3 OH230866 3.693 2.039 18.623 0.0116 0.0593 0.3918 40268TIP3 H130867 3.662 2.012 18.709 -0.3583 -0.8666 -0.0249 40268TIP3 H230868 3.636 1.995 18.561 2.8502 -2.7700 -0.4619 40269TIP3 OH230869 1.993 10.067 2.478 -0.1189 -0.3438 -0.8881 40269TIP3 H130870 1.915 10.014 2.491 -0.9668 0.7953 -1.1365 40269TIP3 H230871 1.961 10.157 2.477 1.5284 0.4082 1.9340 40270TIP3 OH230872 10.891 0.358 1.493 0.8256 0.5431 0.1043 40270TIP3 H130873 10.856 0.277 1.531 1.3230 -0.1266 -0.8298 40270TIP3 H230874 10.840 0.427 1.535 1.6060 -0.1174 2.2609 40271TIP3 OH230875 10.469 8.883 20.639 0.1289 0.0548 0.1951 40271TIP3 H130876 10.539 8.944 20.663 0.5847 -0.1869 -0.4902 40271TIP3 H230877 10.442 8.910 20.551 -0.2978 -0.1700 0.2524 40272TIP3 OH230878 1.422 1.018 1.905 -0.0530 0.0225 0.0599 40272TIP3 H130879 1.457 1.022 1.994 -1.6145 -0.2698 0.7202 40272TIP3 H230880 1.357 0.948 1.908 -1.8476 1.5672 -0.6630 40273TIP3 OH230881 10.452 2.923 21.049 0.9674 -0.1880 0.4261 40273TIP3 H130882 10.479 2.844 21.002 -0.4096 -0.1652 -0.4540 40273TIP3 H230883 10.357 2.927 21.036 0.5107 -0.1861 3.2724 40274TIP3 OH230884 9.802 4.897 1.846 0.1597 0.3389 -0.3459 40274TIP3 H130885 9.770 4.983 1.874 0.3414 0.5469 -0.7676 40274TIP3 H230886 9.723 4.849 1.822 -0.0217 0.0588 0.7861 40275TIP3 OH230887 5.216 1.296 22.082 -0.5746 0.1600 -0.0546 40275TIP3 H130888 5.147 1.361 22.092 -1.5789 -0.6313 -1.5365 40275TIP3 H230889 5.247 1.307 21.993 1.2902 0.5331 0.6042 40276TIP3 OH230890 4.265 9.570 20.215 -0.1723 0.0356 -0.0747 40276TIP3 H130891 4.212 9.492 20.231 0.3908 -1.1522 -3.2501 40276TIP3 H230892 4.227 9.637 20.272 -1.0776 -2.3264 2.3111 40277TIP3 OH230893 7.845 6.079 2.781 0.2531 0.4335 0.3140 40277TIP3 H130894 7.897 6.154 2.753 2.5471 -1.1705 -0.0663 40277TIP3 H230895 7.755 6.102 2.759 1.0332 2.5425 -0.9303 40278TIP3 OH230896 10.239 6.943 19.193 -0.0183 0.1256 0.1044 40278TIP3 H130897 10.198 7.013 19.245 1.3559 0.6350 0.5465 40278TIP3 H230898 10.247 6.869 19.253 0.8260 0.4452 0.4048 40279TIP3 OH230899 1.917 4.153 2.371 -0.1276 1.0604 -0.5286 40279TIP3 H130900 1.838 4.140 2.319 1.6396 1.0733 -3.4722 40279TIP3 H230901 1.968 4.217 2.322 2.0775 0.4249 0.7796 40280TIP3 OH230902 1.776 7.319 22.005 0.6544 -0.1937 0.2164 40280TIP3 H130903 1.827 7.328 21.925 1.6091 0.6208 0.8973 40280TIP3 H230904 1.732 7.235 21.996 1.2221 -0.3875 -0.8906 40281TIP3 OH230905 2.612 11.300 0.502 0.2466 -0.2163 0.5109 40281TIP3 H130906 2.699 11.340 0.511 -0.3178 0.8546 1.3524 40281TIP3 H230907 2.616 11.222 0.557 0.6644 -0.1630 0.5657 40282TIP3 OH230908 3.942 0.312 20.377 -0.2355 -0.0702 0.2486 40282TIP3 H130909 3.857 0.309 20.421 -0.7147 0.8577 -0.5906 40282TIP3 H230910 3.963 0.405 20.371 -0.0885 -0.1770 -1.2809 40283TIP3 OH230911 2.831 11.074 21.724 -0.2607 -0.1426 -0.0361 40283TIP3 H130912 2.820 11.138 21.795 0.5125 -0.6183 0.5354 40283TIP3 H230913 2.902 11.017 21.755 1.2756 0.6374 -1.9138 40284TIP3 OH230914 10.750 10.636 20.798 0.3604 -0.1587 0.1865 40284TIP3 H130915 10.794 10.553 20.781 -1.8346 -1.0616 -1.5747 40284TIP3 H230916 10.717 10.628 20.887 0.7669 -0.8934 0.2751 40285TIP3 OH230917 2.952 9.939 18.447 -0.1840 0.5495 0.2944 40285TIP3 H130918 2.997 9.854 18.438 -0.2463 0.5787 -0.2942 40285TIP3 H230919 2.862 9.916 18.471 -0.1716 0.4543 0.2513 40286TIP3 OH230920 11.445 7.288 20.671 -0.5013 -0.1820 -0.6426 40286TIP3 H130921 11.438 7.383 20.677 1.5015 0.0855 -1.6790 40286TIP3 H230922 11.411 7.256 20.755 -3.4478 1.2361 -1.1514 40287TIP3 OH230923 6.134 7.762 18.800 -0.0268 -0.7198 -0.5743 40287TIP3 H130924 6.108 7.844 18.758 -1.0992 -1.3745 -1.2253 40287TIP3 H230925 6.207 7.786 18.857 -0.4148 0.7064 -0.6579 40288TIP3 OH230926 5.954 0.376 1.297 0.0097 -0.0677 -0.0477 40288TIP3 H130927 5.989 0.449 1.246 0.1532 0.0692 0.2468 40288TIP3 H230928 5.894 0.416 1.359 0.6401 -0.1187 0.6018 40289TIP3 OH230929 8.985 1.602 18.466 -0.7532 0.3076 -0.1820 40289TIP3 H130930 9.052 1.660 18.503 -0.3965 0.2367 -0.6953 40289TIP3 H230931 9.035 1.539 18.414 -1.1232 -0.6409 0.5993 40290TIP3 OH230932 6.978 9.304 21.437 0.5634 0.6320 -0.3159 40290TIP3 H130933 7.000 9.211 21.448 0.8408 0.5977 -1.0648 40290TIP3 H230934 6.899 9.303 21.382 1.2842 0.8472 -1.4048 40291TIP3 OH230935 8.359 0.308 2.696 0.5401 -0.5159 0.1964 40291TIP3 H130936 8.321 0.393 2.671 -1.1263 -1.1714 0.3436 40291TIP3 H230937 8.346 0.302 2.790 0.7130 -0.9088 0.1976 40292TIP3 OH230938 8.598 10.722 20.042 -0.6364 -0.3821 0.7711 40292TIP3 H130939 8.544 10.650 20.009 1.2417 -0.9763 -1.3090 40292TIP3 H230940 8.615 10.776 19.965 3.1352 -1.2486 0.7707 40293TIP3 OH230941 0.126 6.374 22.488 -0.3950 0.1088 -0.0869 40293TIP3 H130942 0.066 6.447 22.503 0.4512 0.6167 0.9515 40293TIP3 H230943 0.140 6.337 22.575 -0.2192 -0.8231 -0.5027 40294TIP3 OH230944 1.298 5.881 20.236 -0.6065 -0.0254 -0.0525 40294TIP3 H130945 1.372 5.927 20.199 0.9602 -0.9835 1.6915 40294TIP3 H230946 1.282 5.924 20.320 -0.0850 -1.5953 0.9163 40295TIP3 OH230947 5.907 1.107 21.131 0.5643 -0.2626 0.1919 40295TIP3 H130948 5.962 1.080 21.205 -0.5662 -0.2812 1.0579 40295TIP3 H230949 5.862 1.186 21.163 -1.0699 -1.1170 0.0953 40296TIP3 OH230950 3.210 7.079 4.305 0.2474 0.2674 -0.3812 40296TIP3 H130951 3.261 6.998 4.302 -1.9502 -1.3400 1.9215 40296TIP3 H230952 3.158 7.078 4.224 -1.3901 -1.8956 0.5952 40297TIP3 OH230953 5.960 5.285 3.396 0.0382 -0.0665 -0.1645 40297TIP3 H130954 5.920 5.240 3.322 -1.5249 0.5485 0.2703 40297TIP3 H230955 5.982 5.372 3.362 -2.0455 0.7539 0.4140 40298TIP3 OH230956 4.143 10.126 18.259 -0.3073 0.0494 -0.2089 40298TIP3 H130957 4.212 10.067 18.228 0.4954 1.0530 -0.3994 40298TIP3 H230958 4.110 10.084 18.338 2.4055 0.8091 1.4816 40299TIP3 OH230959 2.050 10.754 19.412 1.1432 -0.2114 0.2961 40299TIP3 H130960 2.120 10.734 19.350 0.0353 0.1135 -1.0920 40299TIP3 H230961 2.094 10.800 19.484 2.4447 -0.6025 -0.2271 40300TIP3 OH230962 9.717 5.577 3.448 -0.0837 0.4963 0.2545 40300TIP3 H130963 9.808 5.577 3.421 -0.1340 -0.1450 0.0547 40300TIP3 H230964 9.700 5.666 3.478 -0.5361 1.8428 -3.5133 40301TIP3 OH230965 0.593 5.091 2.814 -0.4960 -0.3620 -0.0751 40301TIP3 H130966 0.619 5.097 2.905 0.0439 -0.9059 -0.1894 40301TIP3 H230967 0.499 5.072 2.817 -0.1533 -2.0942 0.4038 40302TIP3 OH230968 5.664 10.978 21.681 0.0481 -0.0018 0.2336 40302TIP3 H130969 5.684 10.891 21.714 0.3999 0.6080 1.6859 40302TIP3 H230970 5.568 10.983 21.681 0.0215 -0.4566 -0.0784 40303TIP3 OH230971 5.014 11.227 18.732 0.2541 -0.4553 -0.2998 40303TIP3 H130972 5.091 11.207 18.679 0.6639 -0.5829 0.3209 40303TIP3 H230973 4.979 11.141 18.756 -1.2318 -0.4218 -2.1631 40304TIP3 OH230974 3.767 9.420 1.856 -0.0261 -0.0216 -0.1379 40304TIP3 H130975 3.751 9.363 1.780 1.5950 -2.0428 0.9331 40304TIP3 H230976 3.853 9.458 1.839 -0.2058 0.5116 0.1233 40305TIP3 OH230977 0.826 8.878 20.027 0.1790 -0.0030 0.2296 40305TIP3 H130978 0.779 8.954 19.995 -0.0698 0.5639 1.8429 40305TIP3 H230979 0.759 8.822 20.066 0.5616 -0.2146 0.6012 40306TIP3 OH230980 5.247 2.808 1.432 -0.5136 0.2063 -0.1593 40306TIP3 H130981 5.267 2.764 1.349 0.2512 2.0173 -0.9877 40306TIP3 H230982 5.292 2.754 1.498 0.6948 -0.0873 -1.1658 40307TIP3 OH230983 3.972 6.271 20.051 0.2485 0.2209 0.3063 40307TIP3 H130984 3.909 6.321 20.103 1.1483 2.2651 -0.4611 40307TIP3 H230985 4.053 6.274 20.101 0.4618 0.0527 -0.0238 40308TIP3 OH230986 1.002 11.097 21.497 0.3293 0.3992 0.3946 40308TIP3 H130987 0.979 11.019 21.548 1.6214 -0.1556 0.1802 40308TIP3 H230988 0.938 11.163 21.524 -1.8613 -1.1747 -0.6459 40309TIP3 OH230989 4.373 1.782 19.454 0.3096 0.2123 -0.1415 40309TIP3 H130990 4.311 1.804 19.384 -0.5231 -1.1870 0.1352 40309TIP3 H230991 4.331 1.815 19.534 1.9163 3.1492 -0.3614 40310TIP3 OH230992 9.668 8.591 21.411 0.1252 0.3299 0.1116 40310TIP3 H130993 9.612 8.598 21.488 -0.7487 -0.4032 -0.4377 40310TIP3 H230994 9.699 8.501 21.412 0.5883 0.4850 -0.0699 40311TIP3 OH230995 4.322 2.096 19.269 0.4970 -0.2221 -0.3235 40311TIP3 H130996 4.405 2.086 19.316 -0.3373 -1.2368 1.0150 40311TIP3 H230997 4.330 2.038 19.193 0.8317 -0.7378 0.0928 40312TIP3 OH230998 5.771 4.091 21.868 0.1829 -0.1980 0.5318 40312TIP3 H130999 5.834 4.033 21.825 -0.4993 -0.7709 0.2901 40312TIP3 H231000 5.690 4.041 21.870 -0.0230 0.1522 1.7275 40313TIP3 OH231001 11.356 2.802 21.190 -0.0412 -0.1767 -0.7885 40313TIP3 H131002 11.384 2.826 21.101 -0.6785 1.6801 -0.5437 40313TIP3 H231003 11.267 2.769 21.178 -0.4935 0.9707 -0.7828 40314TIP3 OH231004 7.394 11.184 20.637 0.0394 -0.0566 -0.1262 40314TIP3 H131005 7.355 11.157 20.553 -0.4602 -2.6007 0.8306 40314TIP3 H231006 7.488 11.172 20.624 -0.1235 -1.8259 0.0517 40315TIP3 OH231007 4.610 0.768 0.826 -0.1957 0.2538 0.4557 40315TIP3 H131008 4.532 0.823 0.826 -0.0565 0.5795 -1.9085 40315TIP3 H231009 4.589 0.698 0.764 -0.4801 -2.6649 3.5597 40316TIP3 OH231010 0.712 11.295 1.558 0.5568 0.1696 -0.7695 40316TIP3 H131011 0.628 11.250 1.551 0.8981 -0.3035 -2.1464 40316TIP3 H231012 0.777 11.226 1.545 1.3080 0.0601 2.6368 40317TIP3 OH231013 2.894 10.381 0.525 0.4520 -0.3716 0.6752 40317TIP3 H131014 2.922 10.421 0.443 -1.7763 1.1238 0.5515 40317TIP3 H231015 2.906 10.450 0.590 1.9918 -1.4740 1.6327 40318TIP3 OH231016 10.312 1.355 2.539 0.2258 0.4587 0.1826 40318TIP3 H131017 10.288 1.263 2.551 -0.6966 0.7688 0.8836 40318TIP3 H231018 10.406 1.358 2.554 0.8466 -0.8417 -2.8249 40319TIP3 OH231019 7.420 4.566 0.693 -0.7520 0.3005 -0.1038 40319TIP3 H131020 7.403 4.612 0.775 -0.6687 -1.0775 0.7307 40319TIP3 H231021 7.335 4.564 0.649 -0.7753 1.1445 -0.1130 40320TIP3 OH231022 3.856 10.500 21.664 -0.3983 -0.3434 0.0321 40320TIP3 H131023 3.947 10.527 21.655 -0.1622 -0.9330 0.5600 40320TIP3 H231024 3.806 10.582 21.662 0.2294 0.0643 0.7935 40321TIP3 OH231025 0.658 9.735 1.018 0.8725 -0.4766 -0.2729 40321TIP3 H131026 0.618 9.677 0.953 -0.4086 0.9192 -0.7680 40321TIP3 H231027 0.616 9.711 1.101 -1.7425 1.5020 -0.9013 40322TIP3 OH231028 5.309 7.464 1.816 -0.1073 -0.4730 -0.2433 40322TIP3 H131029 5.401 7.481 1.793 -0.4697 1.6749 -0.3140 40322TIP3 H231030 5.260 7.535 1.774 -1.8964 -1.9299 -0.7259 40323TIP3 OH231031 5.020 11.339 22.251 0.2305 -0.4142 -0.3636 40323TIP3 H131032 4.988 11.429 22.244 -0.0036 -0.3338 1.3091 40323TIP3 H231033 5.108 11.342 22.214 -0.5928 -0.0278 -2.4535 40324TIP3 OH231034 4.504 5.922 1.937 0.4171 0.2835 0.1111 40324TIP3 H131035 4.591 5.942 1.971 0.3174 -0.9731 1.1804 40324TIP3 H231036 4.515 5.924 1.841 1.5162 0.5336 0.2247 40325TIP3 OH231037 1.882 7.256 18.698 0.2685 -0.0953 0.8133 40325TIP3 H131038 1.886 7.342 18.740 -2.0461 -0.8431 2.7943 40325TIP3 H231039 1.960 7.210 18.729 -0.4173 0.0379 2.9139 40326TIP3 OH231040 4.288 10.888 22.525 -0.2441 -0.0333 0.4599 40326TIP3 H131041 4.263 10.910 22.435 -0.5270 -0.4023 0.4477 40326TIP3 H231042 4.377 10.853 22.517 0.2103 1.0855 0.4781 40327TIP3 OH231043 0.579 5.148 2.086 0.2127 0.0327 -0.1368 40327TIP3 H131044 0.658 5.103 2.118 0.9176 1.0858 -0.3401 40327TIP3 H231045 0.549 5.093 2.013 -0.0021 -1.0753 0.7662 40328TIP3 OH231046 9.371 9.607 2.644 0.3903 0.2711 -0.3419 40328TIP3 H131047 9.285 9.639 2.671 0.1821 0.9277 -1.6755 40328TIP3 H231048 9.392 9.659 2.566 1.7160 -0.3206 -0.4058 40329TIP3 OH231049 10.461 4.081 21.869 0.5317 -0.1234 0.2740 40329TIP3 H131050 10.453 4.114 21.779 -0.0611 0.8720 0.6720 40329TIP3 H231051 10.404 4.004 21.872 -2.1407 1.7504 0.6575 40330TIP3 OH231052 1.737 3.336 3.146 -0.1683 -0.4321 -0.1844 40330TIP3 H131053 1.737 3.365 3.237 -0.6446 -1.1397 0.0566 40330TIP3 H231054 1.829 3.342 3.118 -0.1256 0.4437 0.1152 40331TIP3 OH231055 3.622 2.131 20.660 -0.2973 -0.5155 0.1575 40331TIP3 H131056 3.563 2.207 20.664 -1.0112 -0.8993 -1.7516 40331TIP3 H231057 3.665 2.140 20.575 4.1910 0.9461 2.3002 40332TIP3 OH231058 5.148 11.296 20.922 -0.4324 -0.0977 -0.4501 40332TIP3 H131059 5.117 11.319 21.009 -0.6670 -2.6077 0.2063 40332TIP3 H231060 5.069 11.298 20.867 -0.0009 3.4906 -1.2200 40333TIP3 OH231061 3.123 8.577 0.496 -0.3014 -0.0332 -0.1442 40333TIP3 H131062 3.095 8.486 0.502 -0.3487 0.0611 1.5383 40333TIP3 H231063 3.207 8.573 0.450 0.6731 -1.1578 1.6386 40334TIP3 OH231064 4.182 7.596 21.845 -0.2339 -0.5055 0.2820 40334TIP3 H131065 4.190 7.682 21.804 0.9434 -0.2763 0.9336 40334TIP3 H231066 4.120 7.549 21.790 0.8959 -0.0416 -1.4632 40335TIP3 OH231067 9.123 0.025 1.299 -0.1459 0.1994 -0.9153 40335TIP3 H131068 9.108 -0.069 1.309 -0.1618 0.3543 0.8317 40335TIP3 H231069 9.036 0.064 1.298 -0.1111 0.2845 -0.6312 40336TIP3 OH231070 3.671 7.930 18.791 0.0782 -0.0939 -0.3041 40336TIP3 H131071 3.597 7.871 18.804 1.1496 -1.7434 -1.2545 40336TIP3 H231072 3.660 7.963 18.702 -0.6053 1.3262 0.2801 40337TIP3 OH231073 4.869 11.366 0.344 -0.6787 -0.5003 -0.4114 40337TIP3 H131074 4.875 11.349 0.438 -0.6546 -2.9677 -0.7760 40337TIP3 H231075 4.950 11.329 0.308 -2.0095 -2.3934 -1.6671 40338TIP3 OH231076 8.024 5.206 20.609 -0.7202 0.4714 0.2357 40338TIP3 H131077 7.989 5.208 20.520 -0.5961 -1.2723 0.1111 40338TIP3 H231078 8.101 5.262 20.606 -0.6777 0.3793 -0.7706 40339TIP3 OH231079 2.533 8.796 0.313 -0.3956 0.3513 0.0214 40339TIP3 H131080 2.472 8.847 0.367 0.5058 0.1096 1.3096 40339TIP3 H231081 2.485 8.782 0.231 -1.6100 1.1675 0.5448 40340TIP3 OH231082 7.324 5.468 0.759 0.1672 0.3963 -0.7840 40340TIP3 H131083 7.330 5.554 0.719 0.6720 -0.0348 -1.6514 40340TIP3 H231084 7.242 5.432 0.725 -0.4376 0.8179 0.1781 40341TIP3 OH231085 1.108 1.938 22.129 -0.3396 0.0833 0.4244 40341TIP3 H131086 1.021 1.948 22.090 -0.8070 -0.9372 1.1519 40341TIP3 H231087 1.098 1.867 22.193 0.9488 0.1760 0.7681 40342TIP3 OH231088 7.842 10.488 0.297 0.2103 0.3529 -0.3724 40342TIP3 H131089 7.848 10.533 0.212 0.4279 1.6653 0.3213 40342TIP3 H231090 7.921 10.434 0.301 1.0078 1.4945 -0.3356 40343TIP3 OH231091 3.953 3.130 19.474 0.2598 -0.3705 0.3477 40343TIP3 H131092 3.933 3.163 19.386 1.7705 -0.5650 -0.1090 40343TIP3 H231093 3.910 3.045 19.479 -1.0920 0.2902 0.3825 40344TIP3 OH231094 3.420 2.292 21.711 0.3036 0.3039 -0.2995 40344TIP3 H131095 3.365 2.363 21.679 0.9814 0.1769 -1.8473 40344TIP3 H231096 3.360 2.235 21.760 -0.9002 0.2703 -1.7578 40345TIP3 OH231097 10.088 5.989 19.404 -0.0715 0.5405 -0.4417 40345TIP3 H131098 10.091 6.071 19.452 -1.6425 2.0066 -2.6598 40345TIP3 H231099 10.016 5.940 19.445 -0.8790 1.4267 -0.7695 40346TIP3 OH231100 2.702 3.897 0.437 -0.1651 -0.2793 -0.2946 40346TIP3 H131101 2.708 3.826 0.501 1.5418 1.3440 1.4894 40346TIP3 H231102 2.775 3.881 0.377 0.4750 0.1541 0.3515 40347TIP3 OH231103 5.363 4.049 22.273 0.0792 0.2181 0.1994 40347TIP3 H131104 5.369 4.144 22.268 -0.4832 0.2812 0.6686 40347TIP3 H231105 5.420 4.026 22.347 -1.1272 0.3482 1.1915 40348TIP3 OH231106 1.124 8.480 20.951 0.4756 0.0462 0.0153 40348TIP3 H131107 1.033 8.496 20.976 0.3076 -0.6992 -0.0822 40348TIP3 H231108 1.118 8.441 20.863 0.8057 -1.0839 0.4779 40349TIP3 OH231109 0.480 3.347 20.851 -1.0206 -0.2538 0.3575 40349TIP3 H131110 0.425 3.276 20.819 -1.7742 0.0602 0.9149 40349TIP3 H231111 0.421 3.402 20.902 -0.6842 1.3500 -0.8992 40350TIP3 OH231112 1.618 10.466 0.658 -0.5898 0.0510 -0.0904 40350TIP3 H131113 1.669 10.547 0.654 -0.4828 0.0275 0.6686 40350TIP3 H231114 1.554 10.481 0.728 0.2312 -0.9623 0.9140 40351TIP3 OH231115 7.852 6.818 22.117 0.1695 0.1506 -0.1372 40351TIP3 H131116 7.935 6.790 22.154 0.9687 3.3739 0.8702 40351TIP3 H231117 7.816 6.740 22.076 2.5194 -1.9455 1.4989 40352TIP3 OH231118 2.890 3.725 0.059 0.4855 0.2446 0.2603 40352TIP3 H131119 2.918 3.771 0.138 -0.2850 0.5589 0.3502 40352TIP3 H231120 2.952 3.754 -0.008 0.4842 0.8058 0.4985 40353TIP3 OH231121 4.649 6.884 1.314 -0.5212 0.5826 -0.2258 40353TIP3 H131122 4.645 6.921 1.226 0.3557 0.4888 -0.3217 40353TIP3 H231123 4.698 6.950 1.365 -0.2988 0.2595 -0.0184 40354TIP3 OH231124 10.152 9.378 20.322 -0.5300 -0.2645 -0.3850 40354TIP3 H131125 10.099 9.303 20.294 0.3688 -1.0506 -0.0428 40354TIP3 H231126 10.171 9.361 20.414 0.7459 -0.2677 -0.6389 40355TIP3 OH231127 4.609 8.917 19.703 0.1171 -0.1777 -0.0602 40355TIP3 H131128 4.642 8.912 19.613 2.6834 -2.9569 0.8439 40355TIP3 H231129 4.668 8.978 19.747 2.3170 -2.7048 0.7928 40356TIP3 OH231130 3.036 1.155 19.459 -0.3229 -0.3138 -0.9644 40356TIP3 H131131 3.060 1.164 19.551 0.0823 -0.5493 -1.0459 40356TIP3 H231132 2.986 1.073 19.455 -0.6577 -0.1164 -0.8950 40357TIP3 OH231133 1.126 10.049 1.045 0.4954 0.0371 -0.4467 40357TIP3 H131134 1.065 9.990 1.089 0.8126 1.4762 2.1262 40357TIP3 H231135 1.212 10.010 1.059 0.6699 0.8916 0.9289 40358TIP3 OH231136 11.605 0.694 2.847 -0.1461 0.6680 -0.4558 40358TIP3 H131137 11.520 0.651 2.856 0.6209 -1.2405 -1.6804 40358TIP3 H231138 11.596 0.776 2.895 -1.6638 -0.9018 2.1916 40359TIP3 OH231139 0.673 3.800 20.630 0.1712 -0.0975 -0.2655 40359TIP3 H131140 0.719 3.766 20.554 -0.1431 0.5907 -0.7703 40359TIP3 H231141 0.664 3.894 20.613 0.1979 0.0837 0.6688 40360TIP3 OH231142 2.461 6.230 2.091 -0.2281 0.2488 0.4581 40360TIP3 H131143 2.423 6.279 2.018 -2.8928 0.0980 1.6069 40360TIP3 H231144 2.481 6.144 2.055 1.8929 1.2486 -0.8999 40361TIP3 OH231145 6.334 1.618 19.368 0.0249 -0.3591 0.0679 40361TIP3 H131146 6.314 1.565 19.291 1.9939 0.4123 -1.0520 40361TIP3 H231147 6.422 1.650 19.352 -0.1108 1.0974 1.9477 40362TIP3 OH231148 10.040 6.384 1.519 0.1585 0.5003 0.3378 40362TIP3 H131149 10.103 6.453 1.495 2.7760 -1.7208 0.3066 40362TIP3 H231150 10.000 6.359 1.436 -0.0899 1.2732 0.2103 40363TIP3 OH231151 8.158 10.395 1.930 0.6580 0.1990 -0.1332 40363TIP3 H131152 8.144 10.309 1.889 -1.1235 -0.0165 0.8261 40363TIP3 H231153 8.130 10.383 2.021 2.1668 1.3225 0.5191 40364TIP3 OH231154 3.851 5.893 1.638 -0.9208 -0.0056 0.4676 40364TIP3 H131155 3.805 5.811 1.657 -0.2314 -0.4203 0.3950 40364TIP3 H231156 3.813 5.924 1.556 -0.7187 -0.6050 0.1430 40365TIP3 OH231157 9.126 10.267 3.303 0.5984 -0.0470 -0.1566 40365TIP3 H131158 9.070 10.290 3.229 -0.0583 0.6326 0.5403 40365TIP3 H231159 9.094 10.320 3.375 -0.2659 -2.3118 1.2466 40366TIP3 OH231160 2.859 1.493 21.990 -0.2236 -0.3889 0.4486 40366TIP3 H131161 2.791 1.438 21.951 -1.0223 1.1013 -0.3322 40366TIP3 H231162 2.920 1.511 21.919 0.4025 -0.7876 0.8706 40367TIP3 OH231163 8.784 2.169 0.867 -0.0646 -0.4226 -0.1603 40367TIP3 H131164 8.785 2.104 0.937 -2.1905 1.2618 1.5790 40367TIP3 H231165 8.692 2.182 0.846 0.2402 2.0673 -0.3417 40368TIP3 OH231166 2.857 8.152 2.333 0.0297 0.3016 -0.1876 40368TIP3 H131167 2.812 8.211 2.392 -0.2400 -0.1569 0.0722 40368TIP3 H231168 2.795 8.137 2.261 0.7975 1.7832 -1.2057 40369TIP3 OH231169 3.686 3.131 22.104 -0.1822 0.1937 -0.4243 40369TIP3 H131170 3.767 3.090 22.134 -0.4700 1.1969 1.9293 40369TIP3 H231171 3.625 3.058 22.093 -0.1213 -0.2540 1.7785 40370TIP3 OH231172 1.598 7.162 1.540 -0.2307 -0.2998 0.0490 40370TIP3 H131173 1.595 7.094 1.474 0.4591 1.8463 -2.3631 40370TIP3 H231174 1.686 7.199 1.533 0.3690 -0.8669 3.1985 40371TIP3 OH231175 6.528 3.312 20.100 -0.5451 0.4446 0.5983 40371TIP3 H131176 6.437 3.296 20.126 -0.5169 -1.7243 -0.4345 40371TIP3 H231177 6.533 3.407 20.090 -2.9256 0.5763 -0.0981 40372TIP3 OH231178 0.430 11.311 1.268 0.2649 -0.2610 0.4158 40372TIP3 H131179 0.345 11.353 1.251 0.3929 -0.9204 -2.3359 40372TIP3 H231180 0.490 11.384 1.283 -0.4723 0.2891 0.7473 40373TIP3 OH231181 3.435 4.677 21.366 -0.5646 0.2356 0.7275 40373TIP3 H131182 3.373 4.704 21.298 -1.0973 0.1016 1.1427 40373TIP3 H231183 3.486 4.756 21.384 0.5619 -0.1094 -0.8240 40374TIP3 OH231184 1.530 6.062 20.102 -0.3112 0.3445 0.0862 40374TIP3 H131185 1.580 6.107 20.033 0.2974 0.2126 0.4296 40374TIP3 H231186 1.571 5.976 20.108 0.0055 0.5516 0.9963 40375TIP3 OH231187 3.398 9.472 18.776 0.4335 -0.2730 0.4049 40375TIP3 H131188 3.306 9.492 18.796 0.5267 1.2719 -0.5152 40375TIP3 H231189 3.394 9.410 18.703 0.1201 -0.6816 0.7671 40376TIP3 OH231190 5.266 5.238 3.350 0.2860 -0.0402 -0.8948 40376TIP3 H131191 5.316 5.318 3.363 -0.9341 0.7749 -1.0171 40376TIP3 H231192 5.301 5.201 3.269 0.2821 0.8383 -1.3149 40377TIP3 OH231193 4.996 9.331 20.422 -0.2405 -0.0516 -0.5568 40377TIP3 H131194 4.930 9.390 20.386 0.2407 0.1715 -1.0979 40377TIP3 H231195 4.977 9.246 20.382 -0.3665 -0.0505 -0.5009 40378TIP3 OH231196 5.677 5.882 21.484 0.3810 -0.4963 -0.3842 40378TIP3 H131197 5.687 5.969 21.525 1.1263 -0.7211 -0.0729 40378TIP3 H231198 5.607 5.894 21.420 0.3682 0.3004 -0.2351 40379TIP3 OH231199 2.885 7.049 3.204 -0.2028 -0.2225 -0.6158 40379TIP3 H131200 2.897 6.966 3.156 -1.2024 -0.8164 0.1216 40379TIP3 H231201 2.923 7.033 3.290 0.3502 0.3781 -0.7411 40380TIP3 OH231202 2.002 0.724 21.295 0.2792 0.3893 0.2236 40380TIP3 H131203 1.926 0.708 21.352 -2.3565 -0.8283 -3.2492 40380TIP3 H231204 1.981 0.806 21.250 1.6110 0.6007 -0.0473 40381TIP3 OH231205 1.277 11.140 18.979 0.2117 0.2603 -0.3623 40381TIP3 H131206 1.248 11.136 18.888 0.2035 -0.7360 -0.3242 40381TIP3 H231207 1.359 11.091 18.980 -0.2840 -0.5715 0.3497 40382TIP3 OH231208 10.660 10.583 19.916 -0.3831 0.3775 0.5565 40382TIP3 H131209 10.646 10.494 19.885 0.8700 -0.0215 1.0954 40382TIP3 H231210 10.753 10.599 19.904 -0.4571 1.3579 1.1581 40383TIP3 OH231211 4.479 11.259 1.008 0.1810 0.2900 0.0678 40383TIP3 H131212 4.394 11.302 1.000 0.3899 1.3113 2.5986 40383TIP3 H231213 4.527 11.287 0.929 -0.6940 2.4224 0.2329 40384TIP3 OH231214 4.593 3.003 1.127 0.4015 0.1800 0.1324 40384TIP3 H131215 4.539 3.012 1.048 -1.1529 1.5488 1.2939 40384TIP3 H231216 4.608 2.909 1.135 -0.5509 -0.0941 -1.0359 40385TIP3 OH231217 2.217 8.739 2.791 0.0557 0.1522 -0.0192 40385TIP3 H131218 2.129 8.767 2.815 0.2229 1.8991 -1.2221 40385TIP3 H231219 2.204 8.663 2.734 -0.7913 1.2771 -1.3806 40386TIP3 OH231220 1.746 3.198 18.627 0.3537 -0.4297 -0.0241 40386TIP3 H131221 1.839 3.173 18.623 0.2975 -0.5968 -0.2655 40386TIP3 H231222 1.730 3.241 18.543 -0.2917 -2.1157 -0.7965 40387TIP3 OH231223 9.300 3.089 0.258 0.2691 -0.2823 0.1687 40387TIP3 H131224 9.355 3.135 0.194 0.6574 -2.0165 -0.8398 40387TIP3 H231225 9.249 3.028 0.205 -2.5988 1.1739 1.0977 40388TIP3 OH231226 0.608 3.129 19.166 -0.1989 0.2743 0.0870 40388TIP3 H131227 0.530 3.083 19.196 1.5931 -2.2831 1.0880 40388TIP3 H231228 0.576 3.217 19.144 -3.1327 -0.3206 1.4638 40389TIP3 OH231229 4.287 11.045 19.308 -0.6842 -0.4540 0.2460 40389TIP3 H131230 4.269 11.108 19.378 1.8008 -1.8010 2.2546 40389TIP3 H231231 4.362 11.083 19.261 0.0751 -1.3262 0.7313 40390TIP3 OH231232 6.566 9.886 2.426 0.1976 0.2017 -0.1021 40390TIP3 H131233 6.509 9.879 2.502 1.3351 3.6775 1.2733 40390TIP3 H231234 6.639 9.827 2.445 0.2774 0.7482 1.3496 40391TIP3 OH231235 0.699 3.953 1.378 0.2627 -0.1476 -0.0666 40391TIP3 H131236 0.696 4.045 1.354 -0.9378 -0.5932 -1.7675 40391TIP3 H231237 0.688 3.953 1.474 1.4803 1.4957 0.1232 40392TIP3 OH231238 5.008 9.432 1.469 0.6086 -0.2890 -0.0296 40392TIP3 H131239 4.969 9.420 1.556 -1.0120 0.8103 -0.5731 40392TIP3 H231240 4.934 9.451 1.412 1.6828 -0.7632 -1.6262 40393TIP3 OH231241 2.791 9.898 19.849 -0.1817 0.0223 0.0454 40393TIP3 H131242 2.756 9.821 19.895 -1.5567 0.0015 -0.9693 40393TIP3 H231243 2.753 9.893 19.762 0.1186 1.5857 -0.2013 40394TIP3 OH231244 9.791 0.883 0.105 -0.2267 0.0437 -0.1914 40394TIP3 H131245 9.836 0.849 0.028 -1.5934 0.0977 -1.0548 40394TIP3 H231246 9.854 0.941 0.147 0.5113 0.0769 -1.3233 40395TIP3 OH231247 8.738 0.176 21.302 -0.2355 0.3020 0.2549 40395TIP3 H131248 8.688 0.170 21.384 1.8831 2.0374 1.8203 40395TIP3 H231249 8.790 0.095 21.300 0.9375 0.9807 1.5754 40396TIP3 OH231250 4.697 3.136 0.010 0.8978 0.5447 -0.4585 40396TIP3 H131251 4.608 3.140 0.046 0.8972 -0.1302 -0.3768 40396TIP3 H231252 4.731 3.225 0.021 0.1317 0.8887 -0.7503 40397TIP3 OH231253 5.649 1.277 2.309 -0.2372 -0.8844 0.0947 40397TIP3 H131254 5.601 1.273 2.226 -1.8323 0.0931 0.9257 40397TIP3 H231255 5.695 1.361 2.306 -0.3358 -0.8252 0.2083 40398TIP3 OH231256 10.510 6.973 20.937 0.5965 -0.1955 -0.2796 40398TIP3 H131257 10.541 7.055 20.976 2.3362 0.5136 -2.8985 40398TIP3 H231258 10.492 6.995 20.846 1.3954 -2.7632 -1.1532 40399TIP3 OH231259 8.184 1.915 3.583 -0.5378 -0.2536 0.7397 40399TIP3 H131260 8.116 1.968 3.625 -1.2472 -0.9935 0.5429 40399TIP3 H231261 8.227 1.869 3.656 0.9930 1.5731 1.0673 40400TIP3 OH231262 10.010 9.251 3.588 0.0638 -0.2629 -0.3590 40400TIP3 H131263 10.038 9.281 3.674 1.6187 0.2686 -1.0163 40400TIP3 H231264 9.921 9.219 3.602 -0.2951 1.2476 1.1237 40401TIP3 OH231265 3.145 10.522 3.559 0.0322 0.4001 -0.0722 40401TIP3 H131266 3.224 10.468 3.549 -0.4455 -0.6147 1.3290 40401TIP3 H231267 3.159 10.569 3.641 -0.3149 1.1128 -0.4209 40402TIP3 OH231268 5.631 9.511 0.675 0.0794 -0.2521 0.0907 40402TIP3 H131269 5.641 9.495 0.581 1.3344 -0.2291 0.2115 40402TIP3 H231270 5.654 9.603 0.686 -2.7322 0.5545 0.0594 40403TIP3 OH231271 2.240 3.614 20.986 0.0302 -0.6497 -0.0931 40403TIP3 H131272 2.334 3.629 20.997 0.2168 -2.2400 0.9618 40403TIP3 H231273 2.206 3.614 21.075 -0.8897 -0.5603 -0.4400 40404TIP3 OH231274 3.726 4.627 0.821 -0.4134 0.2093 0.0025 40404TIP3 H131275 3.812 4.594 0.845 -0.9032 -0.5931 0.6963 40404TIP3 H231276 3.730 4.721 0.840 0.2431 0.1475 0.1921 40405TIP3 OH231277 1.457 6.946 1.193 -0.5101 -0.4009 0.1411 40405TIP3 H131278 1.407 6.926 1.272 -2.0199 1.2589 -0.3285 40405TIP3 H231279 1.390 6.952 1.124 0.7897 -2.0427 -1.3501 40406TIP3 OH231280 6.035 10.050 2.242 0.4495 0.0261 -0.2873 40406TIP3 H131281 6.061 10.121 2.183 0.5719 0.3277 0.1187 40406TIP3 H231282 6.083 10.068 2.323 -1.0764 0.6728 0.5376 40407TIP3 OH231283 9.470 8.263 21.619 -0.4678 0.2682 -0.6937 40407TIP3 H131284 9.470 8.204 21.694 2.5936 -1.6216 -2.0056 40407TIP3 H231285 9.562 8.283 21.604 -1.0544 1.4797 -3.2836 40408TIP3 OH231286 7.206 9.500 3.513 0.2713 -0.2652 0.1790 40408TIP3 H131287 7.192 9.522 3.605 -1.6186 -1.0538 0.1393 40408TIP3 H231288 7.251 9.576 3.477 -1.4799 1.3389 1.1591 40409TIP3 OH231289 6.533 11.218 21.063 -0.5196 -0.0898 -0.0436 40409TIP3 H131290 6.597 11.279 21.099 -0.0830 -1.0469 0.8755 40409TIP3 H231291 6.500 11.170 21.140 -0.4039 -1.4076 -0.7771 40410TIP3 OH231292 0.693 1.491 2.997 -0.2027 -0.6229 0.3846 40410TIP3 H131293 0.675 1.581 2.968 0.0868 -0.2210 1.3733 40410TIP3 H231294 0.609 1.459 3.030 -0.0583 -0.2667 1.1312 40411TIP3 OH231295 5.449 3.136 20.200 -0.2779 -0.3530 0.2370 40411TIP3 H131296 5.499 3.061 20.233 0.1614 -1.1094 -1.9766 40411TIP3 H231297 5.358 3.115 20.220 -0.0615 -0.9618 0.5983 40412TIP3 OH231298 1.452 4.531 20.012 -0.0288 -0.2816 -0.1762 40412TIP3 H131299 1.470 4.577 19.931 0.4682 0.3538 0.2790 40412TIP3 H231300 1.528 4.476 20.026 -0.0818 -0.3372 -0.1054 40413TIP3 OH231301 9.146 2.044 21.216 0.2949 -0.1932 -0.0199 40413TIP3 H131302 9.100 2.125 21.239 -0.9616 -1.0160 0.4400 40413TIP3 H231303 9.233 2.055 21.254 -0.0440 0.6896 0.5453 40414TIP3 OH231304 1.416 7.022 0.772 0.3745 -0.5246 0.1475 40414TIP3 H131305 1.328 7.050 0.745 0.3702 -0.0499 0.6217 40414TIP3 H231306 1.461 7.001 0.690 0.7982 2.1444 -0.4116 40415TIP3 OH231307 7.309 1.592 1.761 -0.4587 0.4987 -0.0530 40415TIP3 H131308 7.245 1.521 1.767 0.4734 -0.3303 0.1820 40415TIP3 H231309 7.389 1.550 1.729 0.0906 1.4512 0.0346 40416TIP3 OH231310 4.321 6.234 21.318 0.0461 -0.0284 0.9550 40416TIP3 H131311 4.245 6.177 21.333 -1.5308 1.7745 0.2463 40416TIP3 H231312 4.332 6.281 21.401 -0.5902 0.7712 0.6038 40417TIP3 OH231313 11.134 4.288 21.473 -0.2621 -0.4192 -0.8018 40417TIP3 H131314 11.148 4.210 21.527 0.0922 -1.7052 -2.6719 40417TIP3 H231315 11.056 4.267 21.421 -0.8507 0.9691 -0.5323 40418TIP3 OH231316 1.572 4.167 18.726 0.2719 -0.3110 0.1148 40418TIP3 H131317 1.640 4.183 18.791 -0.9496 3.1230 0.7405 40418TIP3 H231318 1.596 4.223 18.652 -0.3313 -1.3271 -0.8853 40419TIP3 OH231319 2.437 1.564 18.367 0.3580 0.4221 0.5466 40419TIP3 H131320 2.412 1.504 18.297 0.3893 0.1313 0.7814 40419TIP3 H231321 2.356 1.579 18.416 0.3835 0.4482 0.5813 40420TIP3 OH231322 0.511 1.577 2.602 0.4931 0.0692 0.9141 40420TIP3 H131323 0.530 1.559 2.694 2.9562 3.2199 1.2006 40420TIP3 H231324 0.540 1.498 2.556 1.6928 -0.5776 2.6679 40421TIP3 OH231325 9.517 3.159 1.110 -0.1413 0.5407 -0.0943 40421TIP3 H131326 9.520 3.139 1.016 -0.2362 -0.7160 0.1508 40421TIP3 H231327 9.515 3.073 1.152 1.1264 1.0732 1.1182 40422TIP3 OH231328 1.924 2.565 3.145 -0.1637 -0.2507 -0.2469 40422TIP3 H131329 1.986 2.498 3.114 0.3362 -0.1030 0.4096 40422TIP3 H231330 1.887 2.602 3.065 1.5662 0.5485 -0.7249 40423TIP3 OH231331 7.346 7.586 2.871 0.2339 -0.4044 -0.1255 40423TIP3 H131332 7.271 7.604 2.928 1.4550 -0.6221 1.6606 40423TIP3 H231333 7.349 7.660 2.810 -1.7072 -0.6637 -0.5795 40424TIP3 OH231334 1.016 4.045 19.297 0.4508 -0.0870 0.0177 40424TIP3 H131335 1.089 3.988 19.275 0.0987 -0.5103 -0.0776 40424TIP3 H231336 0.942 4.011 19.245 0.2545 0.5049 -0.1054 40425TIP3 OH231337 8.403 8.325 21.695 -0.1512 0.0628 -0.3396 40425TIP3 H131338 8.460 8.258 21.657 -0.4401 0.3217 -1.2600 40425TIP3 H231339 8.326 8.325 21.639 -0.0176 1.3803 -0.5507 40426TIP3 OH231340 1.444 5.352 20.391 -0.1283 -0.1409 0.6602 40426TIP3 H131341 1.492 5.307 20.461 -1.3116 0.1243 1.6928 40426TIP3 H231342 1.363 5.301 20.381 0.7220 -1.1333 -1.7079 40427TIP3 OH231343 1.442 0.383 20.996 0.1689 0.0760 -0.1946 40427TIP3 H131344 1.458 0.332 20.917 1.9289 -0.0967 0.2187 40427TIP3 H231345 1.351 0.411 20.990 0.2588 0.0302 -2.2492 40428TIP3 OH231346 3.441 1.920 20.478 -0.4225 0.4002 0.0972 40428TIP3 H131347 3.434 1.982 20.405 1.2159 0.8505 0.2712 40428TIP3 H231348 3.391 1.843 20.449 2.1521 -0.4464 -2.6651 40429TIP3 OH231349 0.163 0.298 0.130 -0.1958 0.3016 -0.3377 40429TIP3 H131350 0.143 0.205 0.141 -2.1686 0.5127 -1.7001 40429TIP3 H231351 0.187 0.306 0.038 -1.2922 1.3215 -0.5562 40430TIP3 OH231352 3.746 7.862 19.330 -0.6546 -0.1558 -0.1460 40430TIP3 H131353 3.749 7.862 19.234 -0.6704 -0.2755 -0.1462 40430TIP3 H231354 3.753 7.770 19.354 -0.5419 -0.1172 -0.0275 40431TIP3 OH231355 0.945 1.866 20.962 0.3768 0.0275 -0.1465 40431TIP3 H131356 1.031 1.896 20.932 0.0358 0.7442 -0.4334 40431TIP3 H231357 0.889 1.871 20.885 0.4086 -1.8502 -0.3343 40432TIP3 OH231358 10.971 5.188 20.599 0.4900 0.2626 0.3991 40432TIP3 H131359 11.012 5.161 20.681 0.6421 0.4590 0.3891 40432TIP3 H231360 10.877 5.176 20.614 0.3896 1.7376 1.1463 40433TIP3 OH231361 9.193 6.565 19.182 -0.1049 -0.5032 0.4783 40433TIP3 H131362 9.257 6.547 19.251 -1.1977 1.1365 2.0071 40433TIP3 H231363 9.114 6.590 19.229 -1.2200 -0.3385 -1.3882 40434TIP3 OH231364 4.962 7.559 22.320 -0.1741 -0.2551 -0.0400 40434TIP3 H131365 5.036 7.501 22.299 -0.7635 -0.8137 -0.6372 40434TIP3 H231366 4.935 7.532 22.407 0.5980 0.2526 0.3696 40435TIP3 OH231367 3.169 0.078 21.277 -0.1984 -0.0495 -0.0000 40435TIP3 H131368 3.225 0.068 21.353 -1.2002 0.1233 0.7795 40435TIP3 H231369 3.157 0.173 21.268 -1.3942 -0.1171 0.6388 40436TIP3 OH231370 9.991 7.100 2.542 -0.3708 -0.3361 0.1981 40436TIP3 H131371 9.970 7.065 2.455 -1.6675 -0.9735 0.7332 40436TIP3 H231372 9.918 7.158 2.563 0.6282 0.9392 0.3012 40437TIP3 OH231373 10.698 4.438 19.382 -0.0849 -0.3233 -0.3014 40437TIP3 H131374 10.660 4.517 19.342 0.3294 0.4332 0.7753 40437TIP3 H231375 10.782 4.427 19.338 -0.6211 -0.8381 -1.2493 40438TIP3 OH231376 7.806 11.009 2.210 -0.2931 0.6343 0.4121 40438TIP3 H131377 7.884 11.058 2.185 -0.8798 2.3681 1.7230 40438TIP3 H231378 7.737 11.041 2.152 -0.2794 -0.1088 -0.0298 40439TIP3 OH231379 0.958 8.528 2.370 0.1356 0.2037 0.7780 40439TIP3 H131380 0.941 8.570 2.454 0.6683 1.0444 0.4825 40439TIP3 H231381 0.871 8.511 2.333 -0.1259 -1.0020 1.8742 40440TIP3 OH231382 0.961 6.344 19.578 0.1617 -0.0020 0.0109 40440TIP3 H131383 0.883 6.302 19.614 -1.0468 -0.0384 -2.4754 40440TIP3 H231384 1.023 6.271 19.566 -0.5442 -0.4902 -0.7820 40441TIP3 OH231385 2.794 2.810 21.938 0.6332 0.2532 0.0465 40441TIP3 H131386 2.869 2.847 21.984 0.7497 -1.7272 1.5667 40441TIP3 H231387 2.782 2.868 21.863 2.7095 1.5026 0.5829 40442TIP3 OH231388 11.062 10.978 0.396 0.7990 0.0519 0.2193 40442TIP3 H131389 11.059 10.936 0.482 -0.3180 -1.2239 -0.4115 40442TIP3 H231390 10.993 11.045 0.400 1.6792 0.9698 0.7567 40443TIP3 OH231391 4.169 8.215 0.392 0.0937 -0.3184 -0.0443 40443TIP3 H131392 4.252 8.250 0.425 0.1617 -1.6387 1.2742 40443TIP3 H231393 4.111 8.212 0.468 -0.2291 -2.0607 -0.3100 40444TIP3 OH231394 4.201 10.565 22.459 0.2248 -0.0427 0.3578 40444TIP3 H131395 4.169 10.655 22.471 1.6337 0.5661 -0.3107 40444TIP3 H231396 4.187 10.547 22.366 -2.2682 -1.4471 0.9009 40445TIP3 OH231397 6.188 5.428 21.886 0.0802 -0.4717 0.0604 40445TIP3 H131398 6.267 5.373 21.887 0.8596 0.5489 2.1043 40445TIP3 H231399 6.118 5.369 21.860 1.4535 -1.4776 -1.5759 40446TIP3 OH231400 6.504 1.949 2.755 0.8788 -0.1476 -0.4700 40446TIP3 H131401 6.424 1.913 2.793 -0.4134 1.7194 -1.2540 40446TIP3 H231402 6.540 2.007 2.822 -0.2296 1.4791 -1.2067 40447TIP3 OH231403 11.284 5.038 22.010 -0.4419 0.6454 0.7757 40447TIP3 H131404 11.298 5.112 22.070 1.9785 1.2127 -0.3718 40447TIP3 H231405 11.308 5.071 21.924 -2.0314 -0.7120 -0.2692 40448TIP3 OH231406 2.117 6.751 0.295 -0.4002 -0.3829 0.2216 40448TIP3 H131407 2.173 6.682 0.258 2.6493 1.1989 1.5214 40448TIP3 H231408 2.178 6.819 0.323 -3.0301 1.4726 1.9357 40449TIP3 OH231409 1.639 1.945 2.964 -0.3590 0.1258 0.6495 40449TIP3 H131410 1.582 1.921 2.891 -0.1587 1.5427 -0.0030 40449TIP3 H231411 1.598 2.023 3.002 -1.2497 -1.3815 2.9855 40450TIP3 OH231412 3.308 6.244 1.917 0.1688 0.1788 -0.4824 40450TIP3 H131413 3.313 6.264 1.823 -0.6203 0.5716 -0.4471 40450TIP3 H231414 3.227 6.194 1.927 0.8155 -0.8498 -0.1675 40451TIP3 OH231415 4.742 6.876 2.802 0.3919 0.4288 -0.1863 40451TIP3 H131416 4.687 6.943 2.843 1.3696 0.0992 1.8357 40451TIP3 H231417 4.693 6.795 2.812 1.3295 0.0670 1.9860 40452TIP3 OH231418 8.416 7.628 21.464 -0.0675 0.0307 -0.2086 40452TIP3 H131419 8.463 7.551 21.498 -1.1524 -0.8855 -0.7103 40452TIP3 H231420 8.436 7.698 21.527 0.7119 -0.7239 0.4202 40453TIP3 OH231421 11.280 3.852 21.221 -0.2365 -0.0102 -0.4616 40453TIP3 H131422 11.205 3.873 21.277 -0.1542 0.9646 -0.6947 40453TIP3 H231423 11.307 3.764 21.248 -0.1193 0.4839 1.1243 40454TIP3 OH231424 8.544 3.582 0.286 -0.2650 -0.1787 0.8754 40454TIP3 H131425 8.520 3.546 0.201 -0.9153 -0.5660 1.2140 40454TIP3 H231426 8.601 3.517 0.326 -2.7425 -1.7124 2.1769 40455TIP3 OH231427 3.252 3.059 20.425 -0.2070 0.3459 -0.0031 40455TIP3 H131428 3.191 2.997 20.384 0.5911 -1.6665 1.6951 40455TIP3 H231429 3.255 3.133 20.364 0.2204 -2.0419 -3.1096 40456TIP3 OH231430 5.729 10.687 19.633 0.1068 -0.7628 -0.0834 40456TIP3 H131431 5.794 10.754 19.654 -0.0619 -0.7705 0.4858 40456TIP3 H231432 5.678 10.677 19.714 0.5442 -2.0537 0.0445 40457TIP3 OH231433 10.376 6.365 1.458 0.0183 0.4457 0.4206 40457TIP3 H131434 10.378 6.399 1.547 0.3120 1.3676 0.0776 40457TIP3 H231435 10.467 6.342 1.438 -0.0038 0.4751 0.2769 40458TIP3 OH231436 9.733 3.311 3.344 0.1417 -0.1952 -0.7948 40458TIP3 H131437 9.638 3.325 3.338 0.4760 2.0559 -1.7647 40458TIP3 H231438 9.745 3.263 3.426 -1.6523 1.7653 0.7151 40459TIP3 OH231439 6.776 0.267 19.620 -0.0014 -0.1568 0.5347 40459TIP3 H131440 6.760 0.324 19.695 0.8649 0.2021 0.4628 40459TIP3 H231441 6.870 0.277 19.602 -0.3638 0.5395 -1.1840 40460TIP3 OH231442 3.968 8.742 22.206 -0.1851 0.3736 -0.0391 40460TIP3 H131443 3.965 8.649 22.183 2.6520 0.7293 -2.3533 40460TIP3 H231444 3.903 8.783 22.149 1.3054 0.2209 -1.9423 40461TIP3 OH231445 8.850 4.579 20.208 -0.4494 0.4861 -0.0160 40461TIP3 H131446 8.849 4.669 20.241 -0.8321 0.2339 0.6954 40461TIP3 H231447 8.777 4.536 20.253 0.2519 -0.4045 0.3251 40462TIP3 OH231448 8.267 9.132 21.647 -0.0458 -0.1465 -0.2675 40462TIP3 H131449 8.317 9.073 21.590 0.7107 -0.5342 0.7536 40462TIP3 H231450 8.240 9.203 21.590 1.3833 -0.1183 -0.9533 40463TIP3 OH231451 3.832 6.026 19.012 -0.3196 0.2467 0.5045 40463TIP3 H131452 3.779 6.080 18.953 -0.1920 0.0256 0.1855 40463TIP3 H231453 3.778 6.016 19.091 -1.5846 -1.5170 -0.5127 40464TIP3 OH231454 4.811 6.096 20.035 0.0005 -0.5315 -0.0286 40464TIP3 H131455 4.889 6.041 20.037 0.2149 -0.2359 -0.1435 40464TIP3 H231456 4.764 6.067 19.957 0.2101 -0.4205 -0.1974 40465TIP3 OH231457 4.034 6.329 1.040 -0.2635 0.3213 -0.9091 40465TIP3 H131458 3.987 6.283 1.110 0.3594 -1.5427 -1.6323 40465TIP3 H231459 4.020 6.422 1.057 -1.4499 -0.1301 0.7560 40466TIP3 OH231460 10.285 10.554 1.631 -0.0560 0.0562 0.1941 40466TIP3 H131461 10.338 10.571 1.709 -0.5076 -0.1859 0.5600 40466TIP3 H231462 10.336 10.591 1.559 -0.7391 2.5281 0.8710 40467TIP3 OH231463 5.320 3.548 19.964 0.1356 -0.0695 0.0839 40467TIP3 H131464 5.407 3.507 19.965 0.9994 1.6353 1.3794 40467TIP3 H231465 5.339 3.642 19.954 -1.5408 0.3750 0.8403 40468TIP3 OH231466 7.091 6.311 3.247 -0.1024 0.1993 -0.0853 40468TIP3 H131467 7.102 6.395 3.292 -0.4453 -0.2645 0.9004 40468TIP3 H231468 7.001 6.286 3.265 -0.4988 0.3659 -1.7235 40469TIP3 OH231469 2.420 9.025 3.244 0.1429 -0.2978 -0.3771 40469TIP3 H131470 2.513 9.049 3.250 0.1707 -0.4886 -0.0165 40469TIP3 H231471 2.419 8.941 3.199 0.3171 -1.3432 1.4581 40470TIP3 OH231472 5.311 9.601 21.893 0.2057 -0.2257 -0.1763 40470TIP3 H131473 5.279 9.688 21.918 -0.8062 -0.6275 -0.0196 40470TIP3 H231474 5.295 9.547 21.971 -0.2874 -0.8247 -0.6832 40471TIP3 OH231475 5.797 9.477 21.151 -0.8228 -0.2854 -0.0254 40471TIP3 H131476 5.726 9.414 21.162 -0.0531 -0.8686 2.1892 40471TIP3 H231477 5.874 9.423 21.132 -0.5122 0.1476 -0.0159 40472TIP3 OH231478 4.285 5.123 22.249 -0.1266 0.1105 -0.1317 40472TIP3 H131479 4.322 5.092 22.166 -0.9267 -0.3695 -0.3246 40472TIP3 H231480 4.347 5.189 22.280 1.5752 -1.5573 0.2052 40473TIP3 OH231481 6.402 2.380 20.467 -0.2912 -0.5446 0.1980 40473TIP3 H131482 6.322 2.428 20.444 -1.6522 -2.5093 0.5028 40473TIP3 H231483 6.428 2.337 20.386 0.7739 0.4643 -0.0161 40474TIP3 OH231484 10.442 4.357 18.793 0.8062 0.4159 -0.5532 40474TIP3 H131485 10.377 4.288 18.804 0.6977 0.7193 0.8064 40474TIP3 H231486 10.461 4.388 18.881 1.5418 1.5003 -1.0594 40475TIP3 OH231487 9.705 2.096 20.987 0.0415 -0.0295 -0.3274 40475TIP3 H131488 9.682 2.147 21.065 -0.6228 -0.6220 -0.1256 40475TIP3 H231489 9.726 2.009 21.021 1.4558 0.1726 -0.6352 40476TIP3 OH231490 9.174 7.429 19.232 -0.1079 -0.0714 -0.2668 40476TIP3 H131491 9.098 7.385 19.194 -2.1910 2.1845 1.0037 40476TIP3 H231492 9.163 7.419 19.327 1.1014 0.4314 -0.0544 40477TIP3 OH231493 5.130 9.856 0.480 -0.3585 0.3248 -0.3027 40477TIP3 H131494 5.067 9.829 0.546 2.2308 -0.2305 2.1336 40477TIP3 H231495 5.196 9.786 0.479 1.0304 1.5589 -1.5704 40478TIP3 OH231496 9.339 0.823 19.010 -0.1536 0.7326 0.8215 40478TIP3 H131497 9.378 0.862 18.932 0.7005 1.0300 1.3732 40478TIP3 H231498 9.328 0.731 18.987 0.6008 0.7023 0.5271 40479TIP3 OH231499 4.320 9.140 21.047 -0.0951 -0.3769 0.4955 40479TIP3 H131500 4.247 9.095 21.090 0.4515 -0.3508 1.4785 40479TIP3 H231501 4.393 9.131 21.109 0.5645 0.1372 -0.1972 40480TIP3 OH231502 0.393 3.411 19.185 0.5580 -0.3241 0.9436 40480TIP3 H131503 0.431 3.387 19.101 -0.9295 1.2881 -0.2382 40480TIP3 H231504 0.393 3.329 19.235 1.4884 -1.3084 -0.5796 40481TIP3 OH231505 9.850 10.554 20.997 -0.0026 -0.0578 0.2213 40481TIP3 H131506 9.815 10.590 21.078 -0.6018 -1.6326 0.7011 40481TIP3 H231507 9.798 10.475 20.981 1.2528 -0.7392 -0.7489 40482TIP3 OH231508 10.206 8.368 20.274 0.0497 0.1084 -0.2612 40482TIP3 H131509 10.248 8.376 20.359 -0.6691 0.3992 0.0700 40482TIP3 H231510 10.126 8.318 20.291 -1.1827 1.9483 -0.3687 40483TIP3 OH231511 3.754 9.313 18.580 0.2265 -0.2010 -0.3859 40483TIP3 H131512 3.694 9.245 18.607 -0.7297 0.3531 -1.0607 40483TIP3 H231513 3.732 9.389 18.634 -1.0571 0.6148 -1.9511 40484TIP3 OH231514 0.623 7.231 22.045 -0.6633 -0.3700 0.2497 40484TIP3 H131515 0.536 7.193 22.061 -0.2230 -1.1558 0.8431 40484TIP3 H231516 0.613 7.281 21.964 -2.1378 0.9972 1.1992 40485TIP3 OH231517 2.349 7.586 22.303 -0.2310 -0.1364 -0.2872 40485TIP3 H131518 2.332 7.514 22.243 -1.1389 -0.6133 0.5157 40485TIP3 H231519 2.444 7.599 22.298 -0.4633 1.1315 -3.2473 40486TIP3 OH231520 10.971 9.386 20.950 0.3272 -0.1796 0.6772 40486TIP3 H131521 10.955 9.394 21.044 0.8997 -0.8888 0.8497 40486TIP3 H231522 11.040 9.320 20.944 0.3128 -0.1164 -0.2426 40487TIP3 OH231523 8.239 8.292 20.250 -0.2991 0.3652 -0.3702 40487TIP3 H131524 8.225 8.364 20.189 1.2389 0.8569 -0.1680 40487TIP3 H231525 8.254 8.334 20.335 1.0739 -0.1282 -0.3367 40488TIP3 OH231526 0.946 2.918 21.353 -0.7454 0.7134 0.8709 40488TIP3 H131527 0.970 2.827 21.369 0.7968 0.9998 0.2801 40488TIP3 H231528 0.850 2.917 21.346 -0.6431 -1.1433 -0.8479 40489TIP3 OH231529 3.697 10.372 2.062 0.4053 -0.7646 0.1028 40489TIP3 H131530 3.743 10.375 1.979 1.0042 1.6660 0.4519 40489TIP3 H231531 3.604 10.379 2.039 0.6351 1.5310 -0.3716 40490TIP3 OH231532 1.673 9.283 20.364 0.0151 -0.6750 -0.1020 40490TIP3 H131533 1.720 9.222 20.308 -0.2593 -1.1048 0.1355 40490TIP3 H231534 1.722 9.365 20.356 0.1589 -0.8182 -0.7194 40491TIP3 OH231535 4.188 0.675 1.740 0.3320 -0.1155 0.2207 40491TIP3 H131536 4.097 0.653 1.722 1.2838 -3.0537 -1.7163 40491TIP3 H231537 4.209 0.744 1.678 -0.4873 0.4259 0.5324 40492TIP3 OH231538 1.378 2.335 1.079 -0.0040 0.2580 0.2038 40492TIP3 H131539 1.341 2.289 1.154 -1.4594 -0.7320 -1.0691 40492TIP3 H231540 1.449 2.278 1.049 1.0451 0.9867 1.1797 40493TIP3 OH231541 9.404 3.802 21.337 0.4426 -0.3891 -0.0608 40493TIP3 H131542 9.327 3.783 21.391 -0.4778 -0.0076 -1.1945 40493TIP3 H231543 9.464 3.729 21.355 0.2627 -0.1596 1.6150 40494TIP3 OH231544 2.827 2.512 21.722 0.6221 0.2422 0.4922 40494TIP3 H131545 2.739 2.505 21.683 0.6115 -1.7820 0.7848 40494TIP3 H231546 2.811 2.510 21.816 0.9970 -0.1774 0.5440 40495TIP3 OH231547 11.291 10.716 20.686 -0.6995 0.6173 0.3361 40495TIP3 H131548 11.209 10.685 20.647 0.1623 -0.0192 -1.0524 40495TIP3 H231549 11.351 10.726 20.611 0.7076 0.3813 1.3942 40496TIP3 OH231550 5.819 9.089 3.104 -0.2729 -0.0457 0.3571 40496TIP3 H131551 5.864 9.078 3.188 1.8319 0.8538 -0.5909 40496TIP3 H231552 5.759 9.163 3.118 0.2194 0.2333 1.0032 40497TIP3 OH231553 3.684 6.762 3.567 -0.0519 -0.2594 0.4411 40497TIP3 H131554 3.594 6.752 3.596 -0.0294 1.7276 1.3578 40497TIP3 H231555 3.680 6.751 3.472 -1.2222 -0.4113 0.4998 40498TIP3 OH231556 5.517 6.917 21.123 -0.0437 0.4209 0.2267 40498TIP3 H131557 5.577 6.876 21.060 0.8923 -1.0760 2.0203 40498TIP3 H231558 5.535 7.011 21.115 -0.5658 0.3990 -2.3035 40499TIP3 OH231559 10.942 3.055 20.917 0.2148 0.0150 -0.0542 40499TIP3 H131560 10.965 2.983 20.858 -0.4297 -0.1397 -0.1207 40499TIP3 H231561 10.960 3.134 20.866 0.2303 -0.1077 -0.2393 40500TIP3 OH231562 6.267 11.459 0.213 0.2921 0.3521 0.2784 40500TIP3 H131563 6.183 11.452 0.258 -0.3975 1.3817 -0.7777 40500TIP3 H231564 6.280 11.554 0.204 0.7306 0.1712 -1.0724 40501TIP3 OH231565 11.198 11.385 18.857 -0.2605 -0.2400 0.3715 40501TIP3 H131566 11.130 11.448 18.882 0.3297 1.0487 -1.1404 40501TIP3 H231567 11.151 11.302 18.850 -1.2676 0.2164 1.3883 40502TIP3 OH231568 11.271 3.101 2.470 -0.3740 0.1563 -0.2624 40502TIP3 H131569 11.266 3.090 2.375 1.5214 -1.3348 -0.2473 40502TIP3 H231570 11.302 3.191 2.482 0.5477 -0.0317 -1.1164 40503TIP3 OH231571 5.076 3.409 1.982 -0.0988 0.3941 -0.0863 40503TIP3 H131572 4.981 3.410 1.967 -0.1732 -1.1173 0.1407 40503TIP3 H231573 5.085 3.424 2.077 -0.1885 -0.5211 0.0798 40504TIP3 OH231574 2.715 11.101 20.278 -0.0380 0.8029 -0.0848 40504TIP3 H131575 2.721 11.072 20.187 1.5344 2.2446 -0.4771 40504TIP3 H231576 2.785 11.054 20.324 -2.1841 -1.6490 0.9718 40505TIP3 OH231577 5.034 2.981 19.534 0.0111 -0.0720 -0.0884 40505TIP3 H131578 5.085 2.905 19.505 -0.6699 0.0637 -1.6946 40505TIP3 H231579 4.957 2.982 19.478 -0.8072 0.8830 1.0006 40506TIP3 OH231580 8.852 6.974 3.096 0.0594 -0.2289 -0.2918 40506TIP3 H131581 8.796 6.957 3.021 -0.6028 4.9911 -1.2926 40506TIP3 H231582 8.913 7.042 3.067 -0.1908 2.0717 3.7793 40507TIP3 OH231583 1.914 8.002 20.508 -0.4807 0.0836 -0.0907 40507TIP3 H131584 1.875 7.975 20.591 -0.5864 2.1555 0.5736 40507TIP3 H231585 1.998 7.956 20.505 -1.4544 -1.7978 0.0410 40508TIP3 OH231586 6.973 10.209 2.467 -0.0504 0.4153 0.2833 40508TIP3 H131587 6.943 10.137 2.521 -0.6926 -0.4766 -1.2272 40508TIP3 H231588 6.995 10.170 2.383 0.2885 1.8631 -0.3444 40509TIP3 OH231589 10.062 1.620 1.406 0.6280 0.0135 -0.2085 40509TIP3 H131590 10.106 1.544 1.368 -0.5571 -1.1604 0.6565 40509TIP3 H231591 9.974 1.619 1.368 0.0164 -0.1299 1.1404 40510TIP3 OH231592 6.365 9.343 19.037 -0.1762 -0.7489 -0.1120 40510TIP3 H131593 6.412 9.319 18.958 -0.4646 0.7179 -0.7553 40510TIP3 H231594 6.278 9.370 19.007 0.2883 1.5917 0.4407 40511TIP3 OH231595 3.836 4.832 22.251 0.4241 -0.2324 -0.0366 40511TIP3 H131596 3.852 4.916 22.295 2.7646 -1.3934 1.5803 40511TIP3 H231597 3.764 4.793 22.300 1.7497 -0.6786 1.6783 40512TIP3 OH231598 11.268 6.023 18.355 0.2597 0.2126 -0.1819 40512TIP3 H131599 11.354 6.065 18.352 1.3431 -1.9158 -1.4340 40512TIP3 H231600 11.287 5.933 18.383 -1.6056 -0.2065 -0.1818 40513TIP3 OH231601 4.695 1.458 21.645 0.7781 0.2800 -0.6965 40513TIP3 H131602 4.679 1.548 21.676 -0.5628 -0.5100 1.0634 40513TIP3 H231603 4.689 1.464 21.550 -0.8626 1.8028 -0.5480 40514TIP3 OH231604 2.623 7.204 0.324 0.4264 -0.1037 -0.2359 40514TIP3 H131605 2.580 7.195 0.239 0.7748 0.7918 -0.5280 40514TIP3 H231606 2.559 7.248 0.380 0.6741 0.5632 -0.4565 40515TIP3 OH231607 5.650 11.504 1.746 0.0945 -0.1808 0.4146 40515TIP3 H131608 5.677 11.484 1.836 2.0062 -2.1722 -0.5050 40515TIP3 H231609 5.651 11.599 1.742 1.8340 -0.0663 2.0007 40516TIP3 OH231610 1.313 5.776 1.699 -0.4750 -0.1268 -0.3109 40516TIP3 H131611 1.277 5.828 1.627 -1.0144 -0.2228 -0.1160 40516TIP3 H231612 1.405 5.803 1.705 -1.1068 2.0212 0.8195 40517TIP3 OH231613 9.436 7.976 21.529 0.1015 -0.9479 0.5601 40517TIP3 H131614 9.480 8.023 21.600 -0.0977 -1.5119 1.0577 40517TIP3 H231615 9.375 7.917 21.573 -0.8520 -0.4987 -0.1034 40518TIP3 OH231616 2.012 10.868 18.647 -0.4171 0.1065 -0.0540 40518TIP3 H131617 2.105 10.845 18.652 -0.0880 1.4612 0.6617 40518TIP3 H231618 1.981 10.859 18.738 -0.4737 1.5546 0.0962 40519TIP3 OH231619 5.934 0.398 19.450 0.6090 0.1318 0.8973 40519TIP3 H131620 5.866 0.433 19.508 0.2623 1.9779 -0.4920 40519TIP3 H231621 6.015 0.438 19.480 0.3277 1.6388 -0.2231 40520TIP3 OH231622 6.400 0.225 18.452 0.0995 -0.2982 0.1790 40520TIP3 H131623 6.441 0.305 18.419 -0.9058 0.4872 0.7792 40520TIP3 H231624 6.316 0.254 18.488 -1.0745 -1.8498 -1.1205 40521TIP3 OH231625 0.877 3.939 18.965 -0.3680 -0.2276 -0.0600 40521TIP3 H131626 0.967 3.918 18.941 -0.6013 -1.0380 -0.2315 40521TIP3 H231627 0.827 3.862 18.942 -1.2388 0.5040 -0.6664 40522TIP3 OH231628 4.850 5.478 0.403 0.0340 0.1039 0.6917 40522TIP3 H131629 4.851 5.488 0.308 -0.5214 -0.9367 0.5647 40522TIP3 H231630 4.761 5.504 0.429 -0.0718 -0.3788 0.8280 40523TIP3 OH231631 0.699 6.288 19.862 0.3824 -0.1913 0.2836 40523TIP3 H131632 0.721 6.294 19.955 -1.3571 1.9207 0.6745 40523TIP3 H231633 0.635 6.359 19.849 1.2582 0.1750 -2.7270 40524TIP3 OH231634 7.010 7.073 0.817 0.1830 0.0757 -0.2185 40524TIP3 H131635 6.990 7.167 0.816 -0.2447 0.0580 1.9801 40524TIP3 H231636 6.952 7.037 0.884 -1.5028 -2.2427 -2.6724 40525TIP3 OH231637 5.044 5.169 20.386 0.8202 0.0789 0.2296 40525TIP3 H131638 5.041 5.152 20.480 2.1572 0.8171 0.4310 40525TIP3 H231639 4.997 5.095 20.346 1.8156 -1.2171 1.3669 40526TIP3 OH231640 11.385 5.194 21.263 0.5902 -0.1307 0.0791 40526TIP3 H131641 11.307 5.221 21.213 0.6756 0.7908 0.4145 40526TIP3 H231642 11.380 5.099 21.266 0.0114 -0.1380 -0.7714 40527TIP3 OH231643 4.679 11.073 1.444 0.0811 0.4045 0.4744 40527TIP3 H131644 4.664 10.985 1.411 -2.0662 1.0849 -0.5559 40527TIP3 H231645 4.743 11.111 1.384 0.3936 -0.1775 0.4392 40528TIP3 OH231646 6.921 0.035 2.770 0.0017 -0.5013 0.0779 40528TIP3 H131647 6.958 -0.031 2.830 1.6394 0.4181 0.1431 40528TIP3 H231648 6.948 0.006 2.683 -1.4117 -1.2268 -0.1417 40529TIP3 OH231649 5.674 3.073 2.376 0.4755 -0.9247 -0.2039 40529TIP3 H131650 5.676 2.978 2.373 -0.8146 -1.0373 1.2704 40529TIP3 H231651 5.581 3.095 2.376 0.7372 0.2615 0.8485 40530TIP3 OH231652 8.039 6.696 21.709 0.1764 -0.6141 1.0895 40530TIP3 H131653 8.117 6.725 21.661 -1.0012 0.0241 -0.5354 40530TIP3 H231654 8.066 6.614 21.751 2.0584 0.1889 1.5826 40531TIP3 OH231655 5.277 1.383 1.816 0.7132 0.2211 0.2019 40531TIP3 H131656 5.310 1.447 1.752 1.1860 -0.5155 -0.3061 40531TIP3 H231657 5.354 1.329 1.837 0.0560 -0.9207 -0.2636 40532TIP3 OH231658 11.513 4.069 20.945 -0.0799 -0.0255 -0.1564 40532TIP3 H131659 11.517 4.160 20.916 1.1431 -0.2126 -0.5979 40532TIP3 H231660 11.512 4.075 21.041 4.5116 0.4259 0.0821 40533TIP3 OH231661 5.195 9.473 18.759 -0.7337 -0.1810 0.5363 40533TIP3 H131662 5.202 9.416 18.682 -0.8056 -0.7202 0.9213 40533TIP3 H231663 5.143 9.548 18.729 0.2723 0.2156 -0.2777 40534TIP3 OH231664 10.572 7.660 21.614 -0.2123 -0.4494 -0.4493 40534TIP3 H131665 10.515 7.735 21.600 1.8818 1.3918 0.1845 40534TIP3 H231666 10.560 7.639 21.707 -0.1401 -0.3009 -0.4058 40535TIP3 OH231667 5.413 7.665 2.743 0.4943 0.1792 0.0146 40535TIP3 H131668 5.453 7.750 2.760 -0.6090 1.5053 -3.2713 40535TIP3 H231669 5.452 7.637 2.660 -1.7293 -0.8202 -0.7566 40536TIP3 OH231670 11.323 9.747 21.102 -0.0535 -0.3484 -0.2118 40536TIP3 H131671 11.307 9.738 21.196 2.1882 -1.0327 0.1528 40536TIP3 H231672 11.239 9.724 21.061 -0.8027 -0.9525 1.5755 40537TIP3 OH231673 6.179 2.019 20.551 0.6917 -0.3772 0.1737 40537TIP3 H131674 6.271 2.011 20.577 0.5828 -0.6602 0.4693 40537TIP3 H231675 6.182 2.069 20.470 1.2046 -1.4795 -0.5125 40538TIP3 OH231676 5.381 2.834 22.505 0.1506 -0.5996 -0.1485 40538TIP3 H131677 5.461 2.841 22.558 0.3266 -1.1134 -0.3325 40538TIP3 H231678 5.413 2.833 22.415 -0.1481 0.2733 -0.2695 40539TIP3 OH231679 3.396 2.300 18.997 0.1297 -0.7342 -0.4645 40539TIP3 H131680 3.480 2.274 19.036 0.1946 0.4294 0.2497 40539TIP3 H231681 3.421 2.347 18.917 0.3309 1.2867 0.7030 40540TIP3 OH231682 4.154 6.039 20.707 0.4288 0.2522 -0.7493 40540TIP3 H131683 4.229 5.994 20.748 0.6042 -0.7934 -2.1647 40540TIP3 H231684 4.077 5.995 20.744 0.5293 0.5320 -0.1905 40541TIP3 OH231685 1.828 3.349 19.906 0.2846 0.6760 -0.7090 40541TIP3 H131686 1.785 3.425 19.868 -0.5790 0.7878 0.4435 40541TIP3 H231687 1.793 3.275 19.856 -0.0577 0.9015 -0.8091 40542TIP3 OH231688 1.156 10.613 19.435 -0.2566 0.4610 0.0983 40542TIP3 H131689 1.169 10.684 19.372 -2.5194 1.0688 0.2395 40542TIP3 H231690 1.071 10.630 19.474 -0.2174 -1.5438 1.2161 40543TIP3 OH231691 3.274 0.027 19.760 0.6754 0.3212 0.2569 40543TIP3 H131692 3.306 0.115 19.782 1.7722 -0.1798 0.7411 40543TIP3 H231693 3.233 0.037 19.675 -1.3226 1.7897 1.3081 40544TIP3 OH231694 6.668 2.261 1.839 -0.2048 0.4895 -0.3751 40544TIP3 H131695 6.715 2.344 1.849 0.5762 0.1423 -0.9723 40544TIP3 H231696 6.693 2.230 1.751 0.2839 -0.8314 0.1974 40545TIP3 OH231697 2.611 7.975 20.189 0.4299 0.0504 0.4834 40545TIP3 H131698 2.693 8.014 20.220 1.3047 -1.6626 0.3989 40545TIP3 H231699 2.636 7.890 20.154 -1.2628 -0.1116 -0.4329 40546TIP3 OH231700 9.831 4.953 20.327 0.0869 0.1619 0.2081 40546TIP3 H131701 9.850 4.863 20.302 -0.5616 -0.6301 2.3694 40546TIP3 H231702 9.823 5.000 20.244 2.7032 -1.2304 -0.9562 40547TIP3 OH231703 2.136 7.173 2.765 0.0366 0.1570 0.5957 40547TIP3 H131704 2.134 7.196 2.857 -1.4534 2.8442 -0.0102 40547TIP3 H231705 2.047 7.190 2.734 -0.2452 -3.1525 -0.8673 40548TIP3 OH231706 4.567 8.391 2.976 -0.1605 0.1608 0.0162 40548TIP3 H131707 4.648 8.343 2.997 0.4718 1.7814 1.5716 40548TIP3 H231708 4.596 8.480 2.955 -1.4157 0.2967 -1.3333 40549TIP3 OH231709 6.776 3.381 0.639 -0.2429 0.1556 0.3565 40549TIP3 H131710 6.828 3.321 0.693 0.1945 0.5063 0.3355 40549TIP3 H231711 6.837 3.451 0.616 -0.5752 0.2929 -0.1351 40550TIP3 OH231712 10.738 5.826 20.424 -0.5038 0.4804 0.2379 40550TIP3 H131713 10.819 5.826 20.474 -0.2223 0.1638 -0.2125 40550TIP3 H231714 10.744 5.904 20.369 -1.2354 1.3620 1.3436 40551TIP3 OH231715 4.064 5.865 0.559 -0.5813 -0.4607 0.3649 40551TIP3 H131716 3.996 5.923 0.524 0.4221 -0.2589 -1.3368 40551TIP3 H231717 4.144 5.892 0.515 0.2035 -2.1564 0.6611 40552TIP3 OH231718 2.057 8.553 20.583 -0.5007 0.1642 -0.7863 40552TIP3 H131719 2.093 8.548 20.494 2.9389 1.4788 0.3781 40552TIP3 H231720 2.133 8.564 20.639 -2.5527 -0.5142 2.3928 40553TIP3 OH231721 8.565 2.896 21.364 0.1427 0.2714 -0.8900 40553TIP3 H131722 8.471 2.891 21.350 -0.0443 0.5946 0.1513 40553TIP3 H231723 8.595 2.968 21.309 0.1047 -0.9905 -2.6607 40554TIP3 OH231724 2.825 9.022 19.628 0.0076 0.1697 0.0685 40554TIP3 H131725 2.734 9.032 19.598 0.2451 0.7634 -0.4742 40554TIP3 H231726 2.823 9.048 19.720 -0.5080 -0.5366 0.2666 40555TIP3 OH231727 0.085 2.681 18.945 0.1813 0.1019 -0.2966 40555TIP3 H131728 0.132 2.665 19.027 0.2203 0.4440 -0.2484 40555TIP3 H231729 0.106 2.605 18.890 0.7001 0.1954 -0.2318 40556TIP3 OH231730 8.289 0.438 22.437 -0.0379 0.8155 0.1837 40556TIP3 H131731 8.318 0.412 22.349 1.9202 0.5318 0.8610 40556TIP3 H231732 8.232 0.367 22.465 0.1155 0.4198 -0.4780 40557TIP3 OH231733 10.183 9.214 21.449 -0.0965 -0.1917 -0.9412 40557TIP3 H131734 10.100 9.210 21.496 -0.8704 0.1701 -2.2369 40557TIP3 H231735 10.232 9.138 21.482 -1.4214 -1.1318 -1.0418 40558TIP3 OH231736 5.651 1.644 18.995 -0.1129 -0.2385 -0.7852 40558TIP3 H131737 5.645 1.738 18.981 -3.4219 -0.2573 -0.2046 40558TIP3 H231738 5.617 1.630 19.084 -0.1879 -2.0194 -1.0505 40559TIP3 OH231739 8.882 3.821 1.701 -0.3880 0.5066 -0.0122 40559TIP3 H131740 8.866 3.878 1.626 0.3122 -0.9235 -1.2839 40559TIP3 H231741 8.806 3.836 1.758 -0.9716 1.5530 -1.0207 40560TIP3 OH231742 4.431 6.569 0.063 0.6069 0.2174 0.1168 40560TIP3 H131743 4.345 6.575 0.021 1.1818 0.7814 -1.0185 40560TIP3 H231744 4.443 6.653 0.107 0.8237 0.3612 -0.2157 40561TIP3 OH231745 5.429 9.604 18.421 -0.5014 -0.4532 -0.5271 40561TIP3 H131746 5.386 9.648 18.347 0.9164 1.9403 -0.0384 40561TIP3 H231747 5.521 9.597 18.394 -0.6855 -3.4731 -0.6701 40562TIP3 OH231748 6.666 1.759 19.547 0.0859 0.3150 -0.1505 40562TIP3 H131749 6.649 1.714 19.464 1.1542 -1.0503 0.3294 40562TIP3 H231750 6.644 1.694 19.614 -0.4908 1.3019 0.6276 40563TIP3 OH231751 9.486 5.200 19.427 -0.5308 -0.2498 0.1624 40563TIP3 H131752 9.559 5.174 19.370 2.2117 1.9696 2.3115 40563TIP3 H231753 9.483 5.133 19.494 -2.3148 -1.7042 -1.2642 40564TIP3 OH231754 4.768 4.105 21.499 0.0353 -0.3888 0.5432 40564TIP3 H131755 4.782 4.014 21.524 0.8345 -0.6156 -0.6349 40564TIP3 H231756 4.723 4.099 21.414 -2.9875 0.3318 1.9693 40565TIP3 OH231757 5.405 6.156 20.129 -0.0909 0.5297 -0.3147 40565TIP3 H131758 5.452 6.097 20.069 -0.2514 -1.2877 1.2701 40565TIP3 H231759 5.461 6.161 20.206 -2.3191 -1.7395 1.6655 40566TIP3 OH231760 3.817 7.705 22.012 0.3663 0.7134 0.0944 40566TIP3 H131761 3.838 7.627 21.960 -0.4297 0.9790 -0.6561 40566TIP3 H231762 3.741 7.679 22.064 0.0712 0.9898 -0.1910 40567TIP3 OH231763 7.424 10.595 21.943 0.4358 -0.0042 0.5400 40567TIP3 H131764 7.331 10.576 21.948 -0.0281 2.1905 1.6952 40567TIP3 H231765 7.465 10.529 22.000 -0.2048 -1.7964 -0.9839 40568TIP3 OH231766 8.582 6.427 21.004 0.2162 -0.4472 -0.1449 40568TIP3 H131767 8.607 6.503 21.057 -0.9916 -0.6042 0.6904 40568TIP3 H231768 8.657 6.367 21.012 0.6453 0.1234 0.2257 40569TIP3 OH231769 3.615 8.274 22.494 0.1053 -0.0415 -0.1981 40569TIP3 H131770 3.633 8.202 22.433 -0.7656 0.6865 -1.3585 40569TIP3 H231771 3.645 8.241 22.579 0.5902 -1.4068 -0.8609 40570TIP3 OH231772 3.563 9.272 20.455 0.5686 0.5692 0.4908 40570TIP3 H131773 3.472 9.295 20.437 0.5393 -0.3925 -0.6579 40570TIP3 H231774 3.593 9.341 20.514 -1.4571 -0.1311 2.5164 40571TIP3 OH231775 8.316 9.207 3.193 0.5041 0.0913 -0.3880 40571TIP3 H131776 8.304 9.113 3.178 1.8277 -0.2976 0.6758 40571TIP3 H231777 8.253 9.250 3.136 0.2794 -1.4345 -1.3340 40572TIP3 OH231778 4.987 11.344 2.355 0.0603 0.2793 0.4709 40572TIP3 H131779 4.958 11.408 2.290 -0.1241 0.9230 1.1801 40572TIP3 H231780 4.997 11.263 2.305 -1.1361 0.4946 -0.1599 40573TIP3 OH231781 10.889 4.328 20.279 0.5356 -0.2028 -0.2202 40573TIP3 H131782 10.844 4.360 20.357 0.3585 0.7189 -0.6886 40573TIP3 H231783 10.889 4.403 20.219 3.2701 0.0504 -0.0047 40574TIP3 OH231784 7.642 6.156 1.145 -0.4558 0.1701 0.2470 40574TIP3 H131785 7.573 6.180 1.207 -1.7211 -2.8564 0.1443 40574TIP3 H231786 7.641 6.061 1.143 2.5848 0.0632 -1.1166 40575TIP3 OH231787 4.847 4.651 2.176 -0.1250 0.4029 0.2314 40575TIP3 H131788 4.907 4.576 2.172 1.2025 1.4050 0.8554 40575TIP3 H231789 4.764 4.616 2.142 0.3570 -1.4365 0.7979 40576TIP3 OH231790 3.804 2.948 3.719 0.1294 0.2703 -0.7231 40576TIP3 H131791 3.791 2.855 3.698 -1.7405 0.5812 -1.1377 40576TIP3 H231792 3.723 2.974 3.763 1.1305 1.4208 0.5234 40577TIP3 OH231793 5.508 3.379 20.657 0.0720 0.1822 -0.2482 40577TIP3 H131794 5.560 3.341 20.587 1.1398 1.1241 -0.0037 40577TIP3 H231795 5.417 3.357 20.636 0.4788 -0.5100 -1.3022 40578TIP3 OH231796 4.193 8.955 0.560 0.2693 0.9067 -0.0204 40578TIP3 H131797 4.118 9.001 0.599 0.6042 1.0732 0.4330 40578TIP3 H231798 4.154 8.898 0.494 -0.5246 -0.6900 1.7209 40579TIP3 OH231799 4.359 5.564 21.142 0.3301 0.2580 -0.4981 40579TIP3 H131800 4.334 5.588 21.053 -0.3655 -0.6563 -0.5637 40579TIP3 H231801 4.286 5.511 21.174 1.9375 -2.1175 -0.5212 40580TIP3 OH231802 6.256 7.277 1.317 -0.3430 -0.0391 0.7765 40580TIP3 H131803 6.331 7.320 1.358 1.3776 -0.6644 -1.4848 40580TIP3 H231804 6.194 7.348 1.299 0.2443 0.6907 1.5655 40581TIP3 OH231805 6.819 10.542 19.690 -0.3000 0.5325 0.6746 40581TIP3 H131806 6.857 10.559 19.777 0.8054 -1.5083 0.6323 40581TIP3 H231807 6.830 10.448 19.677 -1.1338 0.6845 -1.3897 40582TIP3 OH231808 4.445 0.782 21.299 -0.1754 0.2692 0.2138 40582TIP3 H131809 4.468 0.870 21.330 0.2815 1.3914 -2.9597 40582TIP3 H231810 4.350 0.780 21.302 -0.1714 0.6815 0.7844 40583TIP3 OH231811 3.977 3.636 1.023 0.3379 0.4268 -0.0299 40583TIP3 H131812 4.009 3.672 0.941 -0.7410 -0.1370 -0.7342 40583TIP3 H231813 3.913 3.700 1.054 3.1633 2.3985 2.2444 40584TIP3 OH231814 0.457 7.066 21.157 0.1092 0.6365 -0.5871 40584TIP3 H131815 0.419 7.130 21.217 1.0685 1.7880 -1.1625 40584TIP3 H231816 0.549 7.092 21.149 0.5092 -0.7717 -0.9156 40585TIP3 OH231817 1.873 6.849 3.133 -0.0944 0.6597 0.2623 40585TIP3 H131818 1.893 6.929 3.085 -0.8076 0.0780 -1.0790 40585TIP3 H231819 1.818 6.877 3.206 -0.3935 1.3972 -0.2349 40586TIP3 OH231820 1.926 0.595 20.012 0.0988 -0.4531 -0.8700 40586TIP3 H131821 1.963 0.674 19.972 0.9655 -0.8821 -0.9526 40586TIP3 H231822 1.836 0.591 19.980 -0.5244 1.4201 0.4809 40587TIP3 OH231823 3.353 3.120 22.040 0.6166 0.0784 0.2440 40587TIP3 H131824 3.407 3.085 22.110 0.5288 0.6107 0.5863 40587TIP3 H231825 3.416 3.149 21.973 0.8379 1.6121 1.0662 40588TIP3 OH231826 7.320 5.302 2.248 -0.0117 -0.3347 0.6020 40588TIP3 H131827 7.383 5.292 2.177 0.5781 0.0801 1.0581 40588TIP3 H231828 7.288 5.214 2.265 0.6608 -0.5924 0.5612 40589TIP3 OH231829 0.852 1.910 0.295 -0.5203 -0.1130 0.0506 40589TIP3 H131830 0.889 1.969 0.361 0.1420 -0.1017 -0.3232 40589TIP3 H231831 0.767 1.949 0.274 -0.2104 0.5615 0.0060 40590TIP3 OH231832 5.451 11.197 2.781 0.4827 0.0489 0.0345 40590TIP3 H131833 5.460 11.199 2.685 0.3695 1.0779 0.0273 40590TIP3 H231834 5.357 11.192 2.796 0.3778 1.6807 0.0714 40591TIP3 OH231835 1.255 9.111 1.101 0.5311 0.5401 -0.4632 40591TIP3 H131836 1.199 9.118 1.178 -0.6741 -1.9390 -0.9980 40591TIP3 H231837 1.229 9.184 1.045 0.8633 1.8946 1.0810 40592TIP3 OH231838 9.804 2.918 21.031 0.1810 -0.1072 0.2248 40592TIP3 H131839 9.801 2.950 21.121 0.5598 0.0929 0.1688 40592TIP3 H231840 9.785 2.824 21.038 1.1342 -0.2834 0.6263 40593TIP3 OH231841 8.340 3.870 0.220 0.4987 0.1177 0.0892 40593TIP3 H131842 8.411 3.861 0.156 1.9021 -0.0504 1.6118 40593TIP3 H231843 8.377 3.838 0.302 -0.2996 2.9002 1.6543 40594TIP3 OH231844 1.685 2.976 19.532 0.0946 -0.1349 -0.3206 40594TIP3 H131845 1.769 2.946 19.499 0.6398 1.1797 -0.1753 40594TIP3 H231846 1.633 2.995 19.454 0.9096 1.6695 -0.4710 40595TIP3 OH231847 9.853 8.995 2.181 0.4926 -0.2975 0.3301 40595TIP3 H131848 9.903 8.930 2.229 -1.8907 -2.6369 -0.1107 40595TIP3 H231849 9.820 9.055 2.248 1.4209 -0.4652 0.9517 40596TIP3 OH231850 10.623 1.867 2.573 0.0803 0.1811 0.4070 40596TIP3 H131851 10.576 1.806 2.517 0.8876 1.7611 -2.1405 40596TIP3 H231852 10.557 1.900 2.633 -0.9556 -1.1419 0.0416 40597TIP3 OH231853 8.943 10.493 0.289 -0.5997 0.1113 0.3147 40597TIP3 H131854 8.916 10.442 0.365 -0.5415 0.7076 0.7413 40597TIP3 H231855 9.035 10.514 0.305 -0.0971 -1.1977 -0.7333 40598TIP3 OH231856 7.350 7.044 20.917 0.8283 0.0675 -0.3799 40598TIP3 H131857 7.267 7.065 20.875 -0.0030 -2.0324 0.1251 40598TIP3 H231858 7.330 7.042 21.011 1.5732 0.0950 -0.2129 40599TIP3 OH231859 0.940 1.695 1.051 0.2500 0.4300 0.2714 40599TIP3 H131860 1.019 1.694 0.997 -0.0663 -0.0853 -0.1953 40599TIP3 H231861 0.868 1.690 0.988 -0.1591 0.9294 0.6895 40600TIP3 OH231862 4.151 6.294 18.989 -0.6823 0.0249 0.0286 40600TIP3 H131863 4.116 6.281 18.901 -0.2540 2.1571 -0.5059 40600TIP3 H231864 4.242 6.266 18.983 -1.2077 -1.9254 0.4252 40601TIP3 OH231865 5.536 9.184 1.375 -0.3992 0.2496 0.0456 40601TIP3 H131866 5.476 9.258 1.365 1.2948 1.4288 -2.5609 40601TIP3 H231867 5.606 9.217 1.431 0.9169 1.1160 -1.9981 40602TIP3 OH231868 11.021 10.851 0.718 0.4839 0.0682 -0.6784 40602TIP3 H131869 11.035 10.852 0.813 0.2488 1.9271 -0.6266 40602TIP3 H231870 10.929 10.874 0.707 0.6666 0.4968 -1.3677 40603TIP3 OH231871 3.221 9.926 22.472 0.2309 -0.1158 0.4188 40603TIP3 H131872 3.242 9.857 22.535 2.3765 1.0219 1.0341 40603TIP3 H231873 3.297 9.983 22.473 -1.0119 1.6591 -0.9212 40604TIP3 OH231874 2.499 6.788 19.674 -0.3008 0.2800 -0.1430 40604TIP3 H131875 2.540 6.705 19.650 0.4886 0.2374 1.2454 40604TIP3 H231876 2.534 6.851 19.611 1.5487 0.1428 0.7056 40605TIP3 OH231877 5.869 9.011 19.702 -0.0492 -0.3513 0.0520 40605TIP3 H131878 5.785 9.003 19.746 0.4453 2.3675 1.6989 40605TIP3 H231879 5.861 9.090 19.650 0.7469 -1.3650 -1.7033 40606TIP3 OH231880 0.078 9.462 21.438 0.4505 0.1243 -0.3695 40606TIP3 H131881 0.099 9.406 21.513 0.6639 -3.2258 -2.6764 40606TIP3 H231882 0.160 9.507 21.418 1.0136 -0.6540 0.1035 40607TIP3 OH231883 2.437 1.613 21.180 -0.0123 0.2115 -0.3288 40607TIP3 H131884 2.460 1.521 21.194 0.6705 0.4614 0.2512 40607TIP3 H231885 2.458 1.656 21.263 0.2880 1.0041 -0.8020 40608TIP3 OH231886 2.209 3.218 21.448 -0.7948 -0.3609 -0.3945 40608TIP3 H131887 2.123 3.207 21.409 -1.5411 0.4648 0.9568 40608TIP3 H231888 2.205 3.303 21.492 0.2980 -0.8464 0.6966 40609TIP3 OH231889 2.549 11.258 2.566 0.2466 -0.2430 -0.2391 40609TIP3 H131890 2.456 11.280 2.566 0.3536 0.3396 -1.7248 40609TIP3 H231891 2.587 11.313 2.497 1.6117 -0.8147 0.0140 40610TIP3 OH231892 5.380 7.856 18.813 -0.2386 0.7410 -0.1185 40610TIP3 H131893 5.446 7.925 18.806 0.2078 0.3772 0.3500 40610TIP3 H231894 5.377 7.835 18.907 -1.2811 0.9921 -0.0818 40611TIP3 OH231895 8.568 8.829 22.037 -0.1266 -0.5583 -0.9374 40611TIP3 H131896 8.567 8.890 22.111 0.7626 0.7754 -1.9785 40611TIP3 H231897 8.494 8.771 22.053 -0.8982 0.6760 0.2002 40612TIP3 OH231898 7.065 5.359 0.917 -0.0197 0.0184 -0.1512 40612TIP3 H131899 7.027 5.271 0.916 -0.4440 0.1944 -0.6714 40612TIP3 H231900 7.156 5.347 0.943 0.0909 -0.6483 -0.8206 40613TIP3 OH231901 1.791 6.094 21.087 0.0221 0.7431 0.1749 40613TIP3 H131902 1.845 6.015 21.098 -2.0782 -0.7448 0.4459 40613TIP3 H231903 1.778 6.126 21.176 0.7844 1.3684 0.0717 40614TIP3 OH231904 4.122 5.877 18.312 -0.1006 0.4006 0.1255 40614TIP3 H131905 4.099 5.935 18.240 0.6164 -0.2337 -0.6339 40614TIP3 H231906 4.039 5.862 18.358 -0.0979 2.9685 1.0940 40615TIP3 OH231907 5.193 9.217 20.738 -0.4245 -0.2667 -1.0365 40615TIP3 H131908 5.180 9.140 20.683 -1.4707 1.9630 -4.1276 40615TIP3 H231909 5.288 9.225 20.745 -0.2931 -1.2769 -1.4744 40616TIP3 OH231910 5.790 7.610 19.226 0.2071 -0.3757 0.1513 40616TIP3 H131911 5.784 7.637 19.317 0.9640 0.8608 -0.1435 40616TIP3 H231912 5.789 7.692 19.176 -3.0026 -1.0389 -1.1855 40617TIP3 OH231913 8.356 6.244 2.002 -0.3262 -0.1277 0.0875 40617TIP3 H131914 8.406 6.326 2.001 -0.2399 -0.1811 0.0931 40617TIP3 H231915 8.276 6.265 1.953 -0.5202 0.0984 0.4998 40618TIP3 OH231916 3.199 10.720 19.402 -0.2524 -0.2024 -0.2097 40618TIP3 H131917 3.193 10.663 19.478 1.3366 -1.2819 -0.8164 40618TIP3 H231918 3.167 10.667 19.329 -0.9163 0.4985 -0.4421 40619TIP3 OH231919 8.618 10.823 0.073 -0.5092 0.1690 0.1602 40619TIP3 H131920 8.648 10.842 0.162 -1.0236 3.4288 -0.2531 40619TIP3 H231921 8.684 10.764 0.038 0.0174 -0.7395 2.4615 40620TIP3 OH231922 7.586 10.222 19.317 0.4130 -0.2833 0.4299 40620TIP3 H131923 7.668 10.266 19.296 0.1793 -0.2245 -0.4126 40620TIP3 H231924 7.611 10.150 19.375 0.8082 0.8543 1.6876 40621TIP3 OH231925 3.805 7.010 2.747 0.2502 0.0706 0.0419 40621TIP3 H131926 3.826 7.100 2.771 0.9667 -0.1392 0.2272 40621TIP3 H231927 3.749 6.979 2.818 -1.7584 1.0065 -1.0301 40622TIP3 OH231928 1.472 10.684 2.775 -0.3783 -0.2648 -0.3958 40622TIP3 H131929 1.442 10.772 2.798 0.8183 0.0797 -0.0315 40622TIP3 H231930 1.449 10.630 2.851 -1.1664 -0.2799 -0.6439 40623TIP3 OH231931 8.338 0.258 22.217 -0.3255 -0.2360 0.2747 40623TIP3 H131932 8.366 0.205 22.142 -1.2901 -1.7267 0.9157 40623TIP3 H231933 8.272 0.317 22.180 1.4524 1.2732 -0.6460 40624TIP3 OH231934 5.159 1.971 1.456 -0.1435 -0.1485 0.2531 40624TIP3 H131935 5.089 2.033 1.477 1.1308 0.8748 1.8093 40624TIP3 H231936 5.181 1.989 1.364 0.9408 2.6189 0.9425 40625TIP3 OH231937 4.558 10.008 18.080 -0.2537 0.6080 -0.1275 40625TIP3 H131938 4.474 9.982 18.118 -1.0865 -2.1195 -3.3287 40625TIP3 H231939 4.611 9.928 18.081 1.0830 1.4308 -1.0599 40626TIP3 OH231940 7.831 9.209 19.689 -0.4368 0.5027 -0.0378 40626TIP3 H131941 7.900 9.142 19.690 0.9335 1.8268 -0.8863 40626TIP3 H231942 7.819 9.233 19.780 2.4917 2.3892 -0.0333 40627TIP3 OH231943 10.927 6.222 18.766 0.3500 0.5855 0.1954 40627TIP3 H131944 10.974 6.284 18.822 0.7624 -0.2059 0.7251 40627TIP3 H231945 10.996 6.176 18.718 0.2054 -1.1866 1.5953 40628TIP3 OH231946 3.171 8.967 20.313 -0.3930 0.1925 0.3663 40628TIP3 H131947 3.162 9.038 20.376 1.6366 0.7933 0.0238 40628TIP3 H231948 3.173 9.010 20.228 -0.3574 -0.3866 0.0710 40629TIP3 OH231949 6.007 10.213 22.423 -0.1546 0.2657 0.2487 40629TIP3 H131950 6.080 10.155 22.441 -0.0325 0.4738 0.4395 40629TIP3 H231951 5.930 10.167 22.458 -0.3784 -0.7043 -1.4103 40630TIP3 OH231952 5.530 9.642 1.010 -0.0464 -0.0534 -0.1126 40630TIP3 H131953 5.567 9.682 1.089 0.7631 1.6495 -1.2691 40630TIP3 H231954 5.597 9.580 0.982 0.3626 0.4433 -0.2652 40631TIP3 OH231955 0.097 7.612 1.570 0.7183 0.5754 0.3146 40631TIP3 H131956 0.086 7.636 1.478 0.7202 -1.1959 -0.1854 40631TIP3 H231957 0.180 7.651 1.595 0.3112 1.7943 -0.1794 40632TIP3 OH231958 4.031 9.789 21.438 -0.0364 -0.2449 -0.1826 40632TIP3 H131959 3.936 9.797 21.443 0.0571 0.3528 1.2499 40632TIP3 H231960 4.047 9.727 21.367 -1.4810 -0.2133 -0.5583 40633TIP3 OH231961 9.929 6.314 2.839 0.0494 -0.5674 -0.0136 40633TIP3 H131962 9.911 6.263 2.760 -0.1643 -0.2121 -0.1961 40633TIP3 H231963 10.001 6.268 2.881 0.6576 -0.3448 -0.7918 40634TIP3 OH231964 4.525 10.763 20.770 0.2800 0.4886 -0.4842 40634TIP3 H131965 4.545 10.763 20.677 -0.0799 -0.4508 -0.5668 40634TIP3 H231966 4.610 10.755 20.813 0.4938 1.4281 -0.7080 40635TIP3 OH231967 5.256 8.579 20.606 -0.8948 -0.3457 -0.2223 40635TIP3 H131968 5.259 8.668 20.572 -1.4598 -0.7904 -1.4631 40635TIP3 H231969 5.316 8.530 20.550 -1.2655 -0.9338 -0.1076 40636TIP3 OH231970 3.574 2.327 2.878 -0.5004 -0.1705 -0.0431 40636TIP3 H131971 3.606 2.377 2.953 -1.2706 -1.8667 1.4998 40636TIP3 H231972 3.614 2.369 2.802 -1.3310 2.9157 1.0908 40637TIP3 OH231973 0.457 0.210 1.329 -0.1538 -0.3140 -0.0619 40637TIP3 H131974 0.381 0.223 1.272 -0.1181 0.0998 -0.0245 40637TIP3 H231975 0.430 0.245 1.414 -0.2678 -1.0920 0.2227 40638TIP3 OH231976 5.750 11.028 1.528 -0.3398 0.2427 -0.2363 40638TIP3 H131977 5.692 11.078 1.586 0.4685 0.7324 0.1641 40638TIP3 H231978 5.694 11.002 1.455 -0.6652 2.1882 -0.7285 40639TIP3 OH231979 2.458 11.103 19.448 -0.3507 0.4190 0.2789 40639TIP3 H131980 2.428 11.194 19.441 1.1164 0.8809 -0.1861 40639TIP3 H231981 2.517 11.091 19.374 -0.6393 -0.9726 0.2527 40640TIP3 OH231982 7.203 0.843 19.697 0.4583 0.2078 0.1066 40640TIP3 H131983 7.204 0.938 19.707 -1.3636 0.3387 -0.5660 40640TIP3 H231984 7.270 0.825 19.630 -1.4492 1.4133 -2.2719 40641TIP3 OH231985 7.775 3.499 0.535 0.1161 0.2056 0.0906 40641TIP3 H131986 7.744 3.411 0.558 -0.9486 1.0602 2.2737 40641TIP3 H231987 7.870 3.494 0.543 0.1364 -0.9368 -0.6391 40642TIP3 OH231988 3.783 2.914 0.904 -0.1196 -0.0793 -0.0899 40642TIP3 H131989 3.746 2.879 0.985 1.1126 -2.3261 -0.4263 40642TIP3 H231990 3.857 2.968 0.933 0.0361 -0.5046 0.3143 40643TIP3 OH231991 4.361 7.054 21.539 -0.4639 1.1151 0.0285 40643TIP3 H131992 4.392 7.134 21.497 0.1509 0.8944 0.0542 40643TIP3 H231993 4.344 6.994 21.466 3.2308 -0.2498 0.0709 40644TIP3 OH231994 10.425 10.883 0.716 -0.1524 -0.1346 -0.8377 40644TIP3 H131995 10.377 10.801 0.707 0.1939 -0.3502 -0.7422 40644TIP3 H231996 10.492 10.865 0.782 -1.9483 1.0876 1.4734 40645TIP3 OH231997 3.410 7.412 3.755 0.3820 -0.2764 -0.3273 40645TIP3 H131998 3.432 7.390 3.664 0.7480 -0.4337 -0.2026 40645TIP3 H231999 3.400 7.508 3.754 0.3359 -0.2827 -0.5424 40646TIP3 OH232000 4.870 9.136 1.781 -0.0174 -0.3193 0.0336 40646TIP3 H132001 4.787 9.088 1.783 -0.2810 0.1369 1.1559 40646TIP3 H232002 4.927 9.085 1.724 -1.1270 -0.5448 -0.8999 40647TIP3 OH232003 1.537 6.823 20.091 -0.7587 0.4755 0.4532 40647TIP3 H132004 1.612 6.865 20.050 -1.8768 2.0532 -0.0599 40647TIP3 H232005 1.575 6.754 20.146 0.8903 -0.3754 -1.6311 40648TIP3 OH232006 0.168 11.182 0.353 -0.3108 0.2363 0.2561 40648TIP3 H132007 0.191 11.146 0.268 -0.9158 1.8733 -0.6406 40648TIP3 H232008 0.151 11.106 0.408 0.4340 -0.8536 -0.9702 40649TIP3 OH232009 3.683 9.788 2.196 0.2409 -0.0680 -0.6940 40649TIP3 H132010 3.679 9.842 2.117 -0.2130 -1.3902 -1.6129 40649TIP3 H232011 3.591 9.775 2.221 0.3786 0.2513 -0.0111 40650TIP3 OH232012 2.177 0.354 3.070 0.4200 -0.4078 -0.0999 40650TIP3 H132013 2.181 0.263 3.041 0.4402 -0.0848 -1.1572 40650TIP3 H232014 2.128 0.351 3.152 -0.7509 -1.2200 -0.7999 40651TIP3 OH232015 6.730 5.816 22.272 -0.2855 0.1333 0.2657 40651TIP3 H132016 6.697 5.734 22.237 -1.1360 0.1828 0.9071 40651TIP3 H232017 6.688 5.884 22.220 3.5362 0.2985 -3.1594 40652TIP3 OH232018 3.197 8.392 0.238 0.3434 -0.3111 0.0873 40652TIP3 H132019 3.276 8.349 0.272 0.3758 -1.1408 -0.9813 40652TIP3 H232020 3.231 8.464 0.185 0.4197 -1.0430 -0.8755 40653TIP3 OH232021 9.834 1.652 20.619 -0.0730 -0.3310 -0.5466 40653TIP3 H132022 9.855 1.575 20.671 0.4887 0.6244 0.6792 40653TIP3 H232023 9.909 1.661 20.560 -0.4242 -1.0571 -1.1243 40654TIP3 OH232024 2.861 0.214 22.177 0.0378 -0.0873 0.7838 40654TIP3 H132025 2.830 0.155 22.247 0.0714 -1.9556 -0.6961 40654TIP3 H232026 2.951 0.187 22.161 0.6668 1.5965 1.2517 40655TIP3 OH232027 9.655 2.724 21.564 -0.9843 -0.7195 0.0070 40655TIP3 H132028 9.649 2.814 21.597 -0.2397 -1.5842 2.7861 40655TIP3 H232029 9.570 2.685 21.585 -0.2979 -1.4514 1.5732 40656TIP3 OH232030 8.278 11.210 0.526 -0.1746 0.0446 -0.2316 40656TIP3 H132031 8.188 11.217 0.492 -1.7042 -0.7108 3.2169 40656TIP3 H232032 8.301 11.118 0.514 -0.4720 -0.0892 0.2046 40657TIP3 OH232033 11.154 11.369 0.304 -0.2052 0.0279 0.2590 40657TIP3 H132034 11.229 11.394 0.250 0.6925 -2.3862 0.2933 40657TIP3 H232035 11.191 11.344 0.388 -1.4975 2.6710 1.7419 40658TIP3 OH232036 6.661 7.100 21.507 0.3208 -0.2494 0.8869 40658TIP3 H132037 6.610 7.154 21.568 -0.0296 -0.3688 0.7006 40658TIP3 H232038 6.679 7.019 21.556 1.2234 0.1995 1.3236 40659TIP3 OH232039 4.874 8.326 21.488 -0.2991 -0.0645 -0.8356 40659TIP3 H132040 4.873 8.364 21.576 0.1441 0.4974 -1.0658 40659TIP3 H232041 4.900 8.235 21.501 0.2248 0.1387 -0.4239 40660TIP3 OH232042 7.919 2.558 3.254 0.4239 -0.1090 0.1942 40660TIP3 H132043 7.922 2.641 3.300 -0.9596 -0.1015 0.3015 40660TIP3 H232044 7.896 2.581 3.164 1.9240 -0.2309 -0.2535 40661TIP3 OH232045 11.462 3.770 19.383 -0.2401 -0.2105 0.7138 40661TIP3 H132046 11.388 3.796 19.439 0.6122 0.2362 1.6815 40661TIP3 H232047 11.474 3.677 19.401 -1.0496 -0.4774 -0.0504 40662TIP3 OH232048 10.945 7.345 19.783 0.0437 -0.4407 -0.5940 40662TIP3 H132049 11.024 7.399 19.785 -0.2028 -0.0530 -1.0761 40662TIP3 H232050 10.977 7.256 19.798 0.5754 -0.2889 -0.7753 40663TIP3 OH232051 2.009 9.360 0.151 0.1269 -0.1447 0.3231 40663TIP3 H132052 1.967 9.298 0.211 0.8635 -1.6575 -0.6550 40663TIP3 H232053 2.019 9.440 0.202 -1.1260 -0.7234 1.5459 40664TIP3 OH232054 1.932 7.615 21.886 0.0057 0.0396 -0.6009 40664TIP3 H132055 1.891 7.668 21.954 -1.5414 -1.6215 -0.1683 40664TIP3 H232056 1.863 7.557 21.856 1.8434 -2.5025 -0.2687 40665TIP3 OH232057 8.887 6.701 19.295 0.2089 0.0077 -0.0475 40665TIP3 H132058 8.864 6.609 19.283 0.4177 -0.0960 0.3055 40665TIP3 H232059 8.850 6.723 19.381 0.4815 0.1435 0.0353 40666TIP3 OH232060 9.874 9.399 18.824 0.6564 -0.4595 0.2443 40666TIP3 H132061 9.950 9.423 18.878 0.3169 0.7286 0.2310 40666TIP3 H232062 9.887 9.447 18.742 -0.6880 0.7556 0.6952 40667TIP3 OH232063 5.244 1.048 20.459 0.3167 0.9341 -0.0433 40667TIP3 H132064 5.263 1.015 20.371 -2.2612 0.4384 -0.4945 40667TIP3 H232065 5.324 1.094 20.485 2.0260 -0.9483 -1.6386 40668TIP3 OH232066 7.380 10.831 1.184 0.7137 -0.2176 -0.4025 40668TIP3 H132067 7.427 10.782 1.251 -0.2236 -0.0629 0.3977 40668TIP3 H232068 7.420 10.918 1.185 0.7393 -0.2310 -0.0668 40669TIP3 OH232069 6.801 4.317 1.210 0.1486 0.8383 0.3149 40669TIP3 H132070 6.734 4.349 1.270 -0.9891 -2.5084 1.0285 40669TIP3 H232071 6.776 4.353 1.125 0.4689 3.7739 1.3620 40670TIP3 OH232072 5.875 10.100 20.937 -0.2848 0.4524 -0.2788 40670TIP3 H132073 5.837 10.015 20.959 2.1671 -0.5449 0.4225 40670TIP3 H232074 5.817 10.136 20.870 -0.5162 -2.4987 -1.7860 40671TIP3 OH232075 9.204 7.460 21.372 -0.1229 -0.4247 -0.3702 40671TIP3 H132076 9.267 7.526 21.402 -0.4494 0.0225 -0.6494 40671TIP3 H232077 9.243 7.377 21.398 -0.1671 -0.0751 0.8576 40672TIP3 OH232078 8.812 10.258 20.989 0.3550 -0.6056 0.5950 40672TIP3 H132079 8.885 10.289 21.042 -1.0983 -0.0618 2.3685 40672TIP3 H232080 8.760 10.337 20.971 -0.5955 -1.1915 0.6738 40673TIP3 OH232081 7.967 9.220 0.835 0.0010 -0.1255 0.0668 40673TIP3 H132082 7.884 9.175 0.818 1.4373 -2.7487 -0.6201 40673TIP3 H232083 7.976 9.220 0.930 -0.9025 0.4732 0.1633 40674TIP3 OH232084 2.388 5.807 3.170 0.2938 0.1736 -0.0823 40674TIP3 H132085 2.360 5.735 3.113 -1.7537 1.2595 -0.5405 40674TIP3 H232086 2.449 5.766 3.232 3.0157 -0.9893 -3.2052 40675TIP3 OH232087 3.192 4.841 1.973 0.1622 0.0367 -0.1047 40675TIP3 H132088 3.224 4.769 1.919 0.4744 0.5170 -0.5817 40675TIP3 H232089 3.119 4.878 1.923 0.2406 0.2764 -0.0451 40676TIP3 OH232090 7.289 5.302 19.465 -0.0411 0.4164 -0.3328 40676TIP3 H132091 7.305 5.333 19.554 -0.0551 1.0029 -0.5324 40676TIP3 H232092 7.337 5.219 19.460 1.3813 1.2125 -0.3221 40677TIP3 OH232093 9.620 8.110 20.457 -0.7053 0.3979 0.1449 40677TIP3 H132094 9.708 8.072 20.454 -1.3313 -1.1092 -0.1856 40677TIP3 H232095 9.563 8.036 20.480 -1.8795 1.3701 0.4872 40678TIP3 OH232096 9.586 9.004 3.751 0.2999 -0.2544 0.1415 40678TIP3 H132097 9.522 9.073 3.762 0.5881 -0.2197 1.9327 40678TIP3 H232098 9.668 9.049 3.729 -0.1498 -0.2762 -1.7582 40679TIP3 OH232099 10.862 6.532 22.183 0.5038 -0.1019 -0.3335 40679TIP3 H132100 10.870 6.624 22.205 0.1816 -0.2071 0.2516 40679TIP3 H232101 10.780 6.525 22.134 0.1689 -0.1795 0.2287 40680TIP3 OH232102 10.990 9.527 1.169 0.3165 0.0011 -0.1444 40680TIP3 H132103 11.080 9.557 1.163 0.6447 -0.8534 0.4057 40680TIP3 H232104 10.941 9.603 1.200 0.5695 0.9393 -1.9385 40681TIP3 OH232105 7.395 1.190 20.338 -0.1061 0.1809 0.2360 40681TIP3 H132106 7.338 1.205 20.263 -0.9346 0.9115 0.9955 40681TIP3 H232107 7.462 1.129 20.306 -1.2591 -0.6342 -0.6882 40682TIP3 OH232108 8.802 6.431 21.617 0.3046 -0.5303 0.0833 40682TIP3 H132109 8.888 6.391 21.630 0.8809 0.8217 0.6482 40682TIP3 H232110 8.788 6.484 21.695 -0.3039 0.5374 -0.7108 40683TIP3 OH232111 4.406 9.476 22.096 0.1595 0.3965 0.0586 40683TIP3 H132112 4.405 9.569 22.076 0.3358 0.1547 -1.1168 40683TIP3 H232113 4.314 9.449 22.094 0.1630 0.4090 -0.2716 40684TIP3 OH232114 8.420 8.501 21.907 0.2088 0.4845 0.6652 40684TIP3 H132115 8.515 8.486 21.908 0.6578 2.9417 0.9497 40684TIP3 H232116 8.386 8.432 21.850 2.4713 1.0572 -1.5833 40685TIP3 OH232117 6.988 10.190 21.726 -0.2415 -0.2201 0.7362 40685TIP3 H132118 6.952 10.135 21.795 -0.9246 -2.9947 -1.6341 40685TIP3 H232119 7.081 10.168 21.723 -0.3880 -0.7918 0.2139 40686TIP3 OH232120 6.166 9.367 18.278 0.1287 -0.0983 -0.9322 40686TIP3 H132121 6.202 9.429 18.342 -0.6785 0.9022 -1.4348 40686TIP3 H232122 6.081 9.341 18.314 -0.0579 -0.0030 -1.2986 40687TIP3 OH232123 0.463 2.503 19.869 0.1017 -0.6570 1.1027 40687TIP3 H132124 0.380 2.487 19.825 1.0203 -1.8478 -0.2556 40687TIP3 H232125 0.456 2.454 19.952 -0.0277 -1.9232 0.3668 40688TIP3 OH232126 9.230 6.370 21.574 -0.3386 0.0475 0.0620 40688TIP3 H132127 9.213 6.435 21.641 -2.9999 -1.0406 0.5509 40688TIP3 H232128 9.276 6.299 21.620 1.2833 0.9133 -0.1649 40689TIP3 OH232129 2.976 9.739 22.169 0.4521 -0.3623 -0.2079 40689TIP3 H132130 3.002 9.824 22.133 -0.0344 0.3729 1.0961 40689TIP3 H232131 2.974 9.753 22.264 -0.2742 -1.6630 -0.0053 40690TIP3 OH232132 7.250 11.323 21.115 -0.2358 0.4103 -0.1590 40690TIP3 H132133 7.205 11.289 21.193 0.1102 1.7460 0.6409 40690TIP3 H232134 7.229 11.416 21.114 0.6491 0.6130 -1.0547 40691TIP3 OH232135 6.524 -0.002 1.860 0.4967 0.1483 0.5288 40691TIP3 H132136 6.618 0.016 1.861 1.0844 -2.3964 -0.2712 40691TIP3 H232137 6.490 0.054 1.790 1.6513 0.1883 -0.0331 40692TIP3 OH232138 8.358 3.706 20.433 -0.3467 0.2670 -0.1438 40692TIP3 H132139 8.444 3.746 20.441 0.3354 -1.3111 0.8882 40692TIP3 H232140 8.304 3.754 20.496 0.2228 0.1336 0.4562 40693TIP3 OH232141 7.885 5.848 19.382 0.2145 0.4615 -0.7257 40693TIP3 H132142 7.917 5.851 19.472 -2.2541 0.7304 0.2473 40693TIP3 H232143 7.846 5.934 19.368 -0.3188 0.0823 -1.6786 40694TIP3 OH232144 3.901 8.726 1.357 0.5762 -0.3486 0.0355 40694TIP3 H132145 3.954 8.776 1.419 1.0530 -0.4027 -0.3272 40694TIP3 H232146 3.922 8.762 1.271 -0.6200 0.2112 -0.0526 40695TIP3 OH232147 8.457 9.570 18.389 0.6149 0.4187 -0.3241 40695TIP3 H132148 8.510 9.649 18.405 2.1745 -0.6293 -0.1664 40695TIP3 H232149 8.394 9.569 18.462 1.5546 0.7211 0.5135 40696TIP3 OH232150 3.983 9.198 21.446 0.0258 -0.1252 0.6074 40696TIP3 H132151 3.908 9.240 21.486 -0.8643 0.6103 -1.6748 40696TIP3 H232152 4.005 9.254 21.371 1.1613 -1.7474 -0.3340 40697TIP3 OH232153 3.275 8.961 0.254 -0.0969 -0.3369 -0.0699 40697TIP3 H132154 3.212 8.917 0.198 0.0181 -0.0746 -0.4059 40697TIP3 H232155 3.259 9.054 0.241 -0.7523 -0.2675 1.1053 40698TIP3 OH232156 5.319 0.715 22.351 -0.4539 -0.1811 -0.7896 40698TIP3 H132157 5.333 0.630 22.310 0.6385 0.4737 -1.8609 40698TIP3 H232158 5.327 0.778 22.280 0.0699 0.9106 0.1894 40699TIP3 OH232159 5.828 4.223 19.934 -0.1823 -0.5013 0.0152 40699TIP3 H132160 5.834 4.259 19.846 -0.9655 0.9817 0.5332 40699TIP3 H232161 5.784 4.291 19.985 -0.8141 -1.8040 1.2849 40700TIP3 OH232162 4.841 10.571 18.275 -0.6992 0.5985 0.1898 40700TIP3 H132163 4.865 10.653 18.233 -0.2174 0.0035 -0.7424 40700TIP3 H232164 4.780 10.596 18.344 -1.0212 1.6743 -0.4660 40701TIP3 OH232165 2.629 5.452 0.387 -0.6571 -0.4139 0.3019 40701TIP3 H132166 2.696 5.459 0.456 -1.7686 0.2024 1.3619 40701TIP3 H232167 2.667 5.498 0.312 -0.1752 0.5858 1.1296 40702TIP3 OH232168 10.286 10.803 3.070 -0.0992 0.2788 0.2504 40702TIP3 H132169 10.225 10.828 3.001 -2.4628 -1.5763 1.5276 40702TIP3 H232170 10.338 10.732 3.032 -1.4995 -0.8432 0.3434 40703TIP3 OH232171 8.890 8.777 0.475 -0.2671 0.5115 0.0532 40703TIP3 H132172 8.912 8.846 0.537 0.3699 0.7874 -0.4700 40703TIP3 H232173 8.802 8.748 0.501 -0.1664 0.8886 0.8339 40704TIP3 OH232174 7.826 6.164 21.134 -0.0364 -0.6244 -0.2527 40704TIP3 H132175 7.884 6.207 21.196 2.0498 1.1477 -3.1619 40704TIP3 H232176 7.747 6.218 21.134 -0.4062 -1.1168 1.3574 40705TIP3 OH232177 10.704 6.871 3.279 -0.5646 0.1809 -0.3662 40705TIP3 H132178 10.711 6.831 3.365 -0.6424 -0.9782 -0.8681 40705TIP3 H232179 10.610 6.882 3.265 -0.5040 2.0020 0.3818 40706TIP3 OH232180 4.953 5.557 2.967 0.2268 0.1048 0.2688 40706TIP3 H132181 4.978 5.574 3.057 3.0767 -0.4232 -0.3383 40706TIP3 H232182 4.945 5.462 2.961 -0.0507 0.1428 -0.0054 40707TIP3 OH232183 0.182 5.585 21.294 0.4126 -0.0308 0.6261 40707TIP3 H132184 0.126 5.630 21.357 -0.0230 -0.2721 0.4134 40707TIP3 H232185 0.262 5.565 21.343 0.1469 -0.0575 1.0507 40708TIP3 OH232186 5.834 0.298 22.477 -0.2586 0.3858 -0.0672 40708TIP3 H132187 5.926 0.282 22.459 -0.4862 0.1837 -1.1278 40708TIP3 H232188 5.809 0.230 22.538 0.4207 0.7629 0.6453 40709TIP3 OH232189 6.979 7.459 2.076 -0.4335 -0.1093 -0.2944 40709TIP3 H132190 7.023 7.377 2.095 0.4360 0.2975 -0.5201 40709TIP3 H232191 7.025 7.524 2.130 -1.2590 0.2011 0.0613 40710TIP3 OH232192 8.712 0.996 1.493 -0.2409 0.2482 0.3746 40710TIP3 H132193 8.699 0.902 1.506 -1.1642 0.3542 0.2498 40710TIP3 H232194 8.767 1.002 1.415 -1.5512 -0.1484 -0.6107 40711TIP3 OH232195 8.425 3.030 21.700 0.0750 0.4762 0.1947 40711TIP3 H132196 8.478 3.050 21.622 0.4015 -1.8394 -0.2783 40711TIP3 H232197 8.360 2.968 21.668 -0.4858 0.3355 1.5591 40712TIP3 OH232198 4.003 7.082 19.989 -0.2874 -0.4509 -0.5422 40712TIP3 H132199 4.099 7.087 19.990 -0.2075 -1.4872 0.7887 40712TIP3 H232200 3.976 7.153 19.932 1.2904 -0.3889 -1.2725 40713TIP3 OH232201 3.621 10.884 22.079 0.2042 0.7449 0.2732 40713TIP3 H132202 3.628 10.863 22.172 -0.4180 -0.3498 0.0830 40713TIP3 H232203 3.630 10.979 22.076 -1.4038 1.0043 1.6382 40714TIP3 OH232204 5.816 2.549 0.491 -0.2024 -0.5591 0.2134 40714TIP3 H132205 5.732 2.503 0.504 0.8270 -1.6940 4.8088 40714TIP3 H232206 5.882 2.482 0.505 1.3607 1.3767 3.2153 40715TIP3 OH232207 1.043 2.755 2.000 -0.6968 0.3253 0.1393 40715TIP3 H132208 1.013 2.667 1.976 -0.3684 0.3134 -0.2483 40715TIP3 H232209 0.964 2.802 2.025 -0.7755 -0.3299 1.1727 40716TIP3 OH232210 7.576 4.891 20.251 0.0478 -0.1926 0.0644 40716TIP3 H132211 7.507 4.868 20.189 -0.4203 2.1627 -0.3601 40716TIP3 H232212 7.657 4.857 20.212 -0.7944 -3.3426 0.7523 40717TIP3 OH232213 6.622 9.548 20.510 0.2411 0.0638 -0.6343 40717TIP3 H132214 6.649 9.524 20.599 -0.2334 0.7842 -0.2892 40717TIP3 H232215 6.594 9.639 20.517 0.5799 0.2512 -1.6145 40718TIP3 OH232216 10.232 3.587 20.557 -0.1647 -0.3990 -0.2386 40718TIP3 H132217 10.254 3.623 20.470 -0.8846 -0.5817 -0.5009 40718TIP3 H232218 10.176 3.512 20.538 -0.0267 -0.6596 0.3799 40719TIP3 OH232219 7.570 0.420 19.718 -0.0319 0.4271 -0.2795 40719TIP3 H132220 7.613 0.379 19.793 2.2795 3.6841 0.4292 40719TIP3 H232221 7.610 0.380 19.642 1.3670 0.5515 0.3544 40720TIP3 OH232222 10.216 1.084 20.815 -0.1273 0.3636 -0.0824 40720TIP3 H132223 10.195 1.141 20.741 -0.3925 0.6606 0.2182 40720TIP3 H232224 10.299 1.118 20.849 0.6512 -0.5493 -1.0115 40721TIP3 OH232225 6.970 1.570 20.879 0.3032 0.2029 0.3012 40721TIP3 H132226 7.020 1.649 20.901 -0.1602 0.4175 0.6326 40721TIP3 H232227 7.031 1.515 20.831 1.5358 -0.4930 2.5191 40722TIP3 OH232228 7.478 9.727 19.562 0.1194 0.5003 0.6539 40722TIP3 H132229 7.553 9.699 19.616 0.5701 1.7082 0.6837 40722TIP3 H232230 7.402 9.715 19.619 0.3735 -0.0050 0.8948 40723TIP3 OH232231 7.139 2.072 20.522 -0.0741 0.3945 0.0594 40723TIP3 H132232 7.156 2.049 20.430 0.1630 -1.8130 0.6207 40723TIP3 H232233 7.225 2.068 20.564 -0.0762 2.0289 0.3017 40724TIP3 OH232234 8.701 2.413 20.780 -0.3491 0.3170 -0.0654 40724TIP3 H132235 8.761 2.487 20.770 -0.6345 0.5531 -0.0644 40724TIP3 H232236 8.709 2.388 20.872 -0.4716 0.5409 0.0075 40725TIP3 OH232237 4.601 1.274 0.671 -0.3067 0.0538 -0.3412 40725TIP3 H132238 4.606 1.355 0.620 -1.4491 1.2524 1.3191 40725TIP3 H232239 4.533 1.222 0.627 -0.3124 0.4594 -0.8257 40726TIP3 OH232240 8.500 9.998 21.192 0.0041 0.0953 -0.3296 40726TIP3 H132241 8.560 10.065 21.161 0.3513 -0.3398 -0.6149 40726TIP3 H232242 8.556 9.924 21.215 -0.2096 0.4748 1.5862 40727TIP3 OH232243 10.104 1.038 19.579 -0.2722 -0.1550 -0.1715 40727TIP3 H132244 10.040 1.056 19.510 1.6347 -1.0700 -2.3374 40727TIP3 H232245 10.105 1.117 19.633 -0.5660 1.3727 -2.2800 40728TIP3 OH232246 7.016 0.199 3.283 -0.4308 -0.0599 0.0385 40728TIP3 H132247 7.058 0.211 3.368 -0.4728 -0.3669 0.1060 40728TIP3 H232248 6.985 0.108 3.285 -1.5485 0.3071 0.1911 40729TIP3 OH232249 10.117 5.399 20.965 -0.0326 0.0166 0.1252 40729TIP3 H132250 10.045 5.406 20.903 -0.2107 1.1310 0.4396 40729TIP3 H232251 10.163 5.482 20.958 0.4287 -0.1611 0.9066 40730TIP3 OH232252 3.498 0.690 20.197 0.2208 0.4829 0.4119 40730TIP3 H132253 3.494 0.710 20.291 0.3968 1.5469 0.1993 40730TIP3 H232254 3.557 0.756 20.161 0.8387 -0.4546 -0.3185 40731TIP3 OH232255 1.056 11.385 1.143 0.1879 0.2994 -0.5146 40731TIP3 H132256 0.987 11.321 1.162 -0.9915 1.4454 -0.8187 40731TIP3 H232257 1.045 11.453 1.208 0.6287 0.8075 -0.9600 40732TIP3 OH232258 2.755 7.876 0.929 -0.3758 -0.2181 0.3326 40732TIP3 H132259 2.720 7.958 0.964 2.6768 0.5392 1.9117 40732TIP3 H232260 2.823 7.903 0.867 1.4609 -1.4643 1.7013 40733TIP3 OH232261 8.191 8.539 19.479 -0.5499 0.5653 0.1334 40733TIP3 H132262 8.190 8.599 19.404 1.3412 0.1455 -0.2724 40733TIP3 H232263 8.144 8.462 19.448 0.4689 0.2770 -0.7558 40734TIP3 OH232264 8.589 6.787 21.851 -0.2644 -0.4522 0.2273 40734TIP3 H132265 8.588 6.852 21.921 0.4467 -0.6896 0.4642 40734TIP3 H232266 8.554 6.834 21.775 -1.0797 -0.2083 0.7481 40735TIP3 OH232267 1.092 2.186 2.102 0.3569 0.2096 0.3436 40735TIP3 H132268 1.082 2.092 2.115 -1.0812 0.2706 -0.2083 40735TIP3 H232269 1.031 2.226 2.164 1.4027 0.8296 1.0247 40736TIP3 OH232270 6.480 4.035 20.283 0.9959 0.4904 -0.2992 40736TIP3 H132271 6.454 3.943 20.289 2.9184 -0.1602 -1.2651 40736TIP3 H232272 6.434 4.068 20.206 1.0606 0.0735 -0.5182 40737TIP3 OH232273 6.465 4.818 22.131 -0.2163 -0.7530 0.2739 40737TIP3 H132274 6.414 4.881 22.079 -0.3776 -0.5356 0.6887 40737TIP3 H232275 6.439 4.836 22.221 -0.7159 -1.8053 0.3618 40738TIP3 OH232276 10.734 7.171 18.493 -0.0672 -0.3454 0.5285 40738TIP3 H132277 10.647 7.183 18.531 -1.5538 -0.2274 -2.6194 40738TIP3 H232278 10.772 7.259 18.495 0.4021 -0.5284 2.6271 40739TIP3 OH232279 6.077 6.447 2.731 0.0913 -0.4777 0.1801 40739TIP3 H132280 6.031 6.494 2.661 -0.1311 -0.6921 0.1807 40739TIP3 H232281 6.169 6.446 2.703 0.3230 1.0580 0.7817 40740TIP3 OH232282 5.200 0.583 21.607 0.3041 0.2743 -0.4870 40740TIP3 H132283 5.110 0.611 21.592 0.0547 -1.2852 -2.4224 40740TIP3 H232284 5.227 0.628 21.687 -1.5781 2.1705 -0.8277 40741TIP3 OH232285 3.101 10.647 0.453 -0.3312 -0.2530 0.0824 40741TIP3 H132286 3.071 10.732 0.420 3.0537 0.6239 -1.1280 40741TIP3 H232287 3.064 10.583 0.393 -1.8884 0.4080 0.2647 40742TIP3 OH232288 2.576 6.995 21.067 -0.3976 0.1532 -0.2377 40742TIP3 H132289 2.537 6.977 21.153 -1.2366 -0.2611 -0.6911 40742TIP3 H232290 2.633 6.920 21.050 -0.1904 0.2610 -0.0291 40743TIP3 OH232291 8.664 10.919 2.867 0.6111 0.0252 0.1368 40743TIP3 H132292 8.716 10.847 2.904 1.1399 0.9279 1.2306 40743TIP3 H232293 8.656 10.981 2.940 -1.8402 0.0157 -0.0592 40744TIP3 OH232294 6.392 1.298 20.244 0.0474 -0.2588 -0.7350 40744TIP3 H132295 6.477 1.273 20.209 -0.1181 0.7166 -1.9086 40744TIP3 H232296 6.399 1.284 20.339 2.2929 1.8925 -0.4968 40745TIP3 OH232297 7.672 1.897 19.797 0.0586 0.1120 1.2114 40745TIP3 H132298 7.590 1.942 19.777 0.5003 0.8819 1.0763 40745TIP3 H232299 7.704 1.866 19.712 0.5499 0.9641 1.0675 40746TIP3 OH232300 2.168 1.438 18.990 -0.3589 -0.0568 -0.5227 40746TIP3 H132301 2.254 1.480 18.985 0.2629 -1.1197 0.8214 40746TIP3 H232302 2.124 1.481 19.064 -0.4474 -0.4699 -0.3345 40747TIP3 OH232303 2.595 8.103 3.186 0.4730 -0.4294 0.4367 40747TIP3 H132304 2.635 8.174 3.135 -1.9967 0.3643 -0.5292 40747TIP3 H232305 2.544 8.054 3.122 0.7480 -2.0635 1.4229 40748TIP3 OH232306 6.962 0.703 20.539 -0.2617 0.9201 0.2888 40748TIP3 H132307 7.048 0.742 20.552 0.0199 -0.0045 1.3884 40748TIP3 H232308 6.951 0.643 20.613 -1.9582 1.2063 0.3253 40749TIP3 OH232309 8.333 8.085 0.523 0.0324 0.3529 -0.1700 40749TIP3 H132310 8.427 8.102 0.518 -0.1541 1.1709 -1.2865 40749TIP3 H232311 8.321 8.001 0.479 0.1407 0.6907 -0.8557 40750TIP3 OH232312 9.544 4.045 21.311 0.2942 0.3079 0.0461 40750TIP3 H132313 9.627 4.046 21.263 0.1105 0.2716 -0.2699 40750TIP3 H232314 9.509 3.957 21.298 0.2171 0.3131 0.2075 40751TIP3 OH232315 7.096 8.592 22.356 -0.2316 0.0810 0.3525 40751TIP3 H132316 7.019 8.591 22.412 -0.3894 0.4893 0.1493 40751TIP3 H232317 7.167 8.561 22.412 0.2902 3.4692 1.7874 40752TIP3 OH232318 3.104 4.232 22.048 0.8001 0.4898 -0.4619 40752TIP3 H132319 3.061 4.287 21.983 1.0896 2.9969 1.3554 40752TIP3 H232320 3.180 4.195 22.002 0.4947 1.4633 -1.7969 40753TIP3 OH232321 3.801 6.778 4.443 -0.4687 -0.4445 -0.0057 40753TIP3 H132322 3.744 6.841 4.487 0.2818 0.5666 -0.4417 40753TIP3 H232323 3.775 6.782 4.352 1.6819 1.6994 -0.6487 40754TIP3 OH232324 5.858 8.667 21.778 0.1746 0.4015 0.4427 40754TIP3 H132325 5.864 8.694 21.870 -2.5387 0.2177 0.7432 40754TIP3 H232326 5.865 8.571 21.781 1.1129 0.4598 0.3266 40755TIP3 OH232327 4.418 9.222 20.169 -0.1785 0.1366 -0.2804 40755TIP3 H132328 4.363 9.226 20.247 0.1797 0.5045 -0.0412 40755TIP3 H232329 4.485 9.156 20.190 1.6357 2.1936 0.8888 40756TIP3 OH232330 10.378 6.034 20.481 0.0000 -0.2509 0.0242 40756TIP3 H132331 10.314 6.020 20.411 1.0719 -1.1060 -0.8153 40756TIP3 H232332 10.366 6.125 20.507 0.3306 0.4243 -2.0640 40757TIP3 OH232333 2.291 4.974 0.691 -0.7576 0.1346 -0.1928 40757TIP3 H132334 2.236 5.026 0.632 -0.8598 0.6269 0.3219 40757TIP3 H232335 2.363 5.033 0.715 -0.1118 -0.4371 -0.7005 40758TIP3 OH232336 7.739 1.838 3.139 -0.6967 -0.3334 -0.0792 40758TIP3 H132337 7.683 1.800 3.206 0.3951 2.3199 2.5290 40758TIP3 H232338 7.697 1.921 3.117 0.1868 -0.1002 -0.9621 40759TIP3 OH232339 3.161 11.333 19.327 -0.4361 -0.6255 0.2441 40759TIP3 H132340 3.157 11.361 19.418 -1.8827 2.1338 -0.5316 40759TIP3 H232341 3.249 11.297 19.316 0.1672 0.0292 2.4470 40760TIP3 OH232342 11.165 8.673 19.932 -0.2443 -0.5992 0.2432 40760TIP3 H132343 11.157 8.585 19.970 -1.2226 -0.0463 1.3906 40760TIP3 H232344 11.078 8.711 19.943 -0.2643 -0.0137 -1.6450 40761TIP3 OH232345 10.523 1.807 2.174 -0.6966 0.1476 -0.2971 40761TIP3 H132346 10.488 1.808 2.085 -2.1321 0.6152 0.2360 40761TIP3 H232347 10.540 1.899 2.194 2.1272 -0.1221 -0.9574 40762TIP3 OH232348 2.472 10.014 19.145 0.4000 -0.4324 -0.3998 40762TIP3 H132349 2.532 10.076 19.103 1.2492 -1.0716 -0.1615 40762TIP3 H232350 2.440 9.960 19.073 -0.8552 0.6736 -0.7069 40763TIP3 OH232351 4.152 9.916 19.381 -0.6853 -0.2361 -0.1232 40763TIP3 H132352 4.110 9.889 19.463 -1.5647 1.2304 -0.0645 40763TIP3 H232353 4.103 9.869 19.313 -1.2292 0.0509 0.0651 40764TIP3 OH232354 0.313 7.053 21.869 -0.1544 -0.3469 -0.0055 40764TIP3 H132355 0.324 7.109 21.792 -0.2535 -1.3457 -0.7633 40764TIP3 H232356 0.262 7.106 21.930 0.0300 0.5062 -0.5686 40765TIP3 OH232357 0.666 3.544 2.478 0.1146 0.1823 0.4205 40765TIP3 H132358 0.760 3.542 2.494 0.2834 -0.1853 -0.5457 40765TIP3 H232359 0.652 3.482 2.406 -0.8042 0.5630 0.2483 40766TIP3 OH232360 5.001 11.157 3.172 -0.2438 0.2207 0.3144 40766TIP3 H132361 4.994 11.251 3.188 2.4704 0.3849 1.0298 40766TIP3 H232362 5.007 11.118 3.259 1.5007 -0.2840 -0.0019 40767TIP3 OH232363 8.549 4.073 19.960 0.3006 0.3017 0.7270 40767TIP3 H132364 8.470 4.124 19.943 -0.1715 -0.8076 -0.6466 40767TIP3 H232365 8.620 4.127 19.924 -0.0660 0.4438 0.2033 40768TIP3 OH232366 2.678 10.113 20.427 0.0834 0.4584 -0.4814 40768TIP3 H132367 2.736 10.163 20.485 -1.6848 -0.4807 2.3478 40768TIP3 H232368 2.594 10.110 20.474 -1.3181 -0.9450 -2.8552 40769TIP3 OH232369 6.467 5.163 1.512 -0.4592 -0.1736 0.2945 40769TIP3 H132370 6.485 5.253 1.539 -0.6213 -0.2873 0.7928 40769TIP3 H232371 6.552 5.120 1.513 -0.1237 0.3609 -1.4748 40770TIP3 OH232372 1.509 3.313 1.365 -0.7897 0.7009 0.0829 40770TIP3 H132373 1.582 3.273 1.412 -0.8984 0.0066 -0.3249 40770TIP3 H232374 1.544 3.331 1.278 -1.2402 -0.1129 -0.2812 40771TIP3 OH232375 7.648 8.000 21.368 0.1179 0.6911 0.1748 40771TIP3 H132376 7.670 7.949 21.290 0.5638 0.9164 0.1491 40771TIP3 H232377 7.732 8.033 21.399 0.1241 -0.5337 1.5554 40772TIP3 OH232378 11.083 3.435 0.291 1.0955 0.2147 -0.0030 40772TIP3 H132379 11.144 3.491 0.243 1.3079 -0.7325 -0.8733 40772TIP3 H232380 11.124 3.424 0.377 0.2650 2.6731 0.7805 40773TIP3 OH232381 5.462 9.318 21.393 1.0118 -0.0238 0.0029 40773TIP3 H132382 5.465 9.414 21.383 -0.6261 -0.0744 -1.8285 40773TIP3 H232383 5.459 9.286 21.303 1.2765 -1.7942 0.5995 40774TIP3 OH232384 7.726 10.483 20.054 0.2005 0.3774 0.3368 40774TIP3 H132385 7.747 10.389 20.049 -0.1032 0.2134 1.8697 40774TIP3 H232386 7.704 10.506 19.964 0.4494 -0.9800 -0.1105 40775TIP3 OH232387 0.841 3.820 21.091 0.1647 -0.5329 0.2381 40775TIP3 H132388 0.803 3.907 21.102 1.3746 -0.0208 0.5510 40775TIP3 H232389 0.832 3.802 20.997 2.2069 1.0962 -0.3719 40776TIP3 OH232390 10.132 10.430 0.913 0.3778 -0.2028 0.4788 40776TIP3 H132391 10.080 10.389 0.981 -0.4230 1.5314 0.9925 40776TIP3 H232392 10.067 10.457 0.847 0.9430 -0.3513 -0.1487 40777TIP3 OH232393 2.698 10.711 18.793 0.0971 -0.0534 -0.0331 40777TIP3 H132394 2.642 10.707 18.715 0.1841 -1.2909 -0.0567 40777TIP3 H232395 2.724 10.803 18.799 -2.5517 0.7646 0.4246 40778TIP3 OH232396 8.189 10.500 0.415 -0.2375 -0.2501 0.2831 40778TIP3 H132397 8.237 10.502 0.333 -0.4617 3.5689 0.0579 40778TIP3 H232398 8.143 10.416 0.414 0.1391 -0.5673 -3.2730 40779TIP3 OH232399 8.406 0.704 20.418 0.0689 -0.3069 -0.0738 40779TIP3 H132400 8.399 0.709 20.513 0.2418 1.8233 -0.1416 40779TIP3 H232401 8.492 0.665 20.402 -0.1556 -1.1196 0.6189 40780TIP3 OH232402 9.300 6.556 2.877 -0.3070 0.1355 0.1800 40780TIP3 H132403 9.330 6.545 2.787 -0.5088 -0.2308 0.1557 40780TIP3 H232404 9.380 6.567 2.928 -0.2060 0.6796 -0.0880 40781TIP3 OH232405 5.717 6.114 20.144 0.2346 -0.2654 0.1064 40781TIP3 H132406 5.757 6.112 20.231 -0.1113 0.7754 0.3044 40781TIP3 H232407 5.651 6.045 20.147 0.1037 -0.1233 0.7439 40782TIP3 OH232408 4.039 5.826 2.253 0.7654 -0.1869 -0.0264 40782TIP3 H132409 4.003 5.868 2.175 -1.6284 -0.5954 0.7634 40782TIP3 H232410 3.990 5.865 2.325 1.5384 -1.2426 1.1009 40783TIP3 OH232411 7.180 1.686 0.410 0.0782 -0.4110 0.2036 40783TIP3 H132412 7.130 1.755 0.454 -1.0383 -0.9375 -0.1904 40783TIP3 H232413 7.222 1.638 0.481 -0.7649 -0.5423 0.6316 40784TIP3 OH232414 11.280 8.424 0.146 -0.5258 -0.0642 -0.1832 40784TIP3 H132415 11.286 8.460 0.234 0.1810 0.9978 -0.6460 40784TIP3 H232416 11.200 8.371 0.146 -0.0671 -0.8140 1.3451 40785TIP3 OH232417 6.748 4.366 21.526 0.2997 -0.1438 -0.2831 40785TIP3 H132418 6.688 4.300 21.491 -0.7883 -0.8378 2.6155 40785TIP3 H232419 6.821 4.315 21.561 0.1437 0.3001 0.6956 40786TIP3 OH232420 5.427 1.540 20.715 -0.5389 -0.4408 0.1902 40786TIP3 H132421 5.486 1.506 20.648 -0.0439 -1.3066 1.0456 40786TIP3 H232422 5.393 1.463 20.759 -3.0269 -0.0167 -0.8242 40787TIP3 OH232423 7.139 3.744 0.360 0.4502 0.1916 -0.0335 40787TIP3 H132424 7.171 3.808 0.424 0.8675 -0.6141 0.5711 40787TIP3 H232425 7.106 3.798 0.288 3.3573 1.0845 -0.8321 40788TIP3 OH232426 2.709 3.732 21.669 -0.2038 0.0276 -0.2215 40788TIP3 H132427 2.726 3.736 21.574 -1.4840 -0.9234 -0.5198 40788TIP3 H232428 2.786 3.688 21.705 -0.1294 -0.4670 -0.9579 40789TIP3 OH232429 8.732 4.953 0.212 -0.2302 0.4895 0.0084 40789TIP3 H132430 8.637 4.954 0.226 0.1313 0.5602 3.5764 40789TIP3 H232431 8.757 4.861 0.225 0.2126 0.4900 -0.8148 40790TIP3 OH232432 1.405 9.903 20.749 -0.1074 -0.2519 0.1131 40790TIP3 H132433 1.483 9.958 20.743 -0.8396 0.6241 -2.3294 40790TIP3 H232434 1.414 9.839 20.678 -1.7815 0.1467 -0.5151 40791TIP3 OH232435 1.555 5.103 2.946 -0.0488 0.1552 0.0267 40791TIP3 H132436 1.537 5.117 3.039 0.3884 -0.1025 0.1515 40791TIP3 H232437 1.557 5.191 2.908 -1.9087 0.2065 -0.0652 40792TIP3 OH232438 5.035 4.145 1.998 0.1182 0.6425 -0.2002 40792TIP3 H132439 5.074 4.209 1.939 -0.6288 0.7023 -0.6505 40792TIP3 H232440 4.943 4.171 2.004 -0.0991 -0.1243 -0.0485 40793TIP3 OH232441 10.663 6.358 1.056 -0.7250 -0.1286 0.3060 40793TIP3 H132442 10.735 6.420 1.055 -0.7982 0.0059 1.5843 40793TIP3 H232443 10.670 6.312 0.972 1.0547 -0.3632 0.5376 40794TIP3 OH232444 3.852 11.225 19.841 -0.9531 -0.7287 -0.0125 40794TIP3 H132445 3.790 11.294 19.815 -1.2253 -0.3678 1.4991 40794TIP3 H232446 3.796 11.153 19.871 -0.7216 -0.0848 2.1742 40795TIP3 OH232447 8.101 10.284 20.298 0.3701 -0.1866 -0.4738 40795TIP3 H132448 8.082 10.371 20.262 0.4709 -0.0366 -0.1668 40795TIP3 H232449 8.085 10.293 20.392 -0.8065 -0.8340 -0.5999 40796TIP3 OH232450 1.444 6.802 21.640 0.2600 -0.2205 -0.2995 40796TIP3 H132451 1.505 6.819 21.569 -2.3688 0.5830 -2.5416 40796TIP3 H232452 1.359 6.795 21.598 -1.3660 -0.5002 2.7126 40797TIP3 OH232453 9.721 4.684 19.582 -0.7866 0.8228 0.2439 40797TIP3 H132454 9.693 4.764 19.626 -1.3993 1.8184 -1.8341 40797TIP3 H232455 9.807 4.706 19.546 -1.8916 1.4204 -2.2524 40798TIP3 OH232456 5.581 2.623 1.864 -0.2204 0.3558 0.1452 40798TIP3 H132457 5.589 2.660 1.776 -1.1539 0.1842 -0.0204 40798TIP3 H232458 5.645 2.552 1.865 -1.0995 -0.4856 -0.8607 40799TIP3 OH232459 9.075 7.934 0.245 -0.2475 0.2050 -0.5549 40799TIP3 H132460 9.102 7.842 0.234 0.8856 0.4936 -0.3215 40799TIP3 H232461 9.039 7.937 0.334 1.7305 0.4183 0.2886 40800TIP3 OH232462 7.054 4.568 22.173 0.4614 0.1713 -0.5755 40800TIP3 H132463 7.043 4.619 22.093 -0.0721 1.9317 0.5613 40800TIP3 H232464 7.037 4.630 22.244 -2.0856 -1.9773 0.8835 40801TIP3 OH232465 9.681 9.401 19.364 -0.1143 0.3127 0.2524 40801TIP3 H132466 9.683 9.393 19.269 -2.3605 -0.7827 0.2221 40801TIP3 H232467 9.761 9.448 19.387 0.1154 1.2407 -2.2224 40802TIP3 OH232468 10.933 10.938 21.509 -0.0398 0.5700 -1.1719 40802TIP3 H132469 10.903 11.028 21.523 1.1418 0.7856 0.2063 40802TIP3 H232470 10.925 10.897 21.595 1.8524 0.1268 -1.1670 40803TIP3 OH232471 0.897 4.142 1.850 0.1276 -0.3463 -0.0799 40803TIP3 H132472 0.923 4.066 1.901 -0.9202 0.5485 1.8890 40803TIP3 H232473 0.932 4.126 1.763 1.4790 -2.2205 0.7574 40804TIP3 OH232474 10.997 5.697 21.356 -0.0825 -0.2090 0.5996 40804TIP3 H132475 11.064 5.731 21.415 0.9978 0.1034 -0.7441 40804TIP3 H232476 10.980 5.769 21.295 -0.5320 -0.8051 0.0002 40805TIP3 OH232477 5.230 10.627 21.810 -0.5237 0.3262 -0.0029 40805TIP3 H132478 5.257 10.645 21.900 -0.5327 0.3378 -0.0041 40805TIP3 H232479 5.158 10.688 21.794 -0.4149 0.4382 -0.0712 40806TIP3 OH232480 8.150 2.547 21.376 -0.6271 -0.2884 0.2139 40806TIP3 H132481 8.170 2.472 21.320 -0.0038 0.0114 0.0244 40806TIP3 H232482 8.158 2.513 21.466 -0.7984 -0.5579 0.1271 40807TIP3 OH232483 10.587 1.492 1.485 0.4649 0.2761 0.8693 40807TIP3 H132484 10.646 1.567 1.475 1.6337 -0.7681 -0.3233 40807TIP3 H232485 10.645 1.417 1.497 -0.6840 -0.5084 1.7180 40808TIP3 OH232486 7.398 5.885 20.668 0.8056 -0.4218 0.0497 40808TIP3 H132487 7.493 5.876 20.678 1.3374 1.0445 -2.6713 40808TIP3 H232488 7.384 5.889 20.574 -2.1309 -1.7147 0.3344 40809TIP3 OH232489 3.343 11.367 19.835 0.2463 0.4251 1.1411 40809TIP3 H132490 3.354 11.459 19.811 1.3095 0.0793 0.1575 40809TIP3 H232491 3.347 11.320 19.752 -2.5264 -0.3720 1.3874 40810TIP3 OH232492 6.497 10.529 18.794 -0.6456 0.1967 -0.0215 40810TIP3 H132493 6.514 10.623 18.794 -0.1696 0.1106 -0.5971 40810TIP3 H232494 6.468 10.510 18.705 -2.8617 0.1680 0.6301 40811TIP3 OH232495 7.204 11.439 19.149 0.3891 0.6262 0.0520 40811TIP3 H132496 7.292 11.423 19.115 0.2300 0.8852 -0.4764 40811TIP3 H232497 7.154 11.469 19.074 0.2108 1.8803 0.6442 40812TIP3 OH232498 7.358 8.813 3.493 -0.2379 0.1160 -1.0362 40812TIP3 H132499 7.448 8.794 3.516 -0.7031 -0.9851 -0.0175 40812TIP3 H232500 7.363 8.887 3.432 1.3157 0.2268 -0.7943 40813TIP3 OH232501 9.497 5.042 20.231 0.0374 -0.3624 -0.5156 40813TIP3 H132502 9.468 5.023 20.142 -1.6411 -0.8391 0.0981 40813TIP3 H232503 9.572 4.984 20.245 -1.7395 -2.8122 -0.5185 40814TIP3 OH232504 10.466 10.097 19.614 -0.4115 -0.5834 0.0495 40814TIP3 H132505 10.454 10.007 19.645 -2.9722 0.2663 1.9332 40814TIP3 H232506 10.405 10.105 19.541 0.9380 -0.7569 -1.1342 40815TIP3 OH232507 3.121 8.301 19.371 -0.9366 -0.2089 0.0309 40815TIP3 H132508 3.152 8.228 19.316 -0.7290 -1.0111 1.1764 40815TIP3 H232509 3.058 8.261 19.430 -2.3716 0.9637 -0.6566 40816TIP3 OH232510 0.698 4.474 20.623 0.5446 -0.2657 0.0798 40816TIP3 H132511 0.653 4.548 20.663 0.6399 -0.1941 0.0551 40816TIP3 H232512 0.668 4.474 20.532 0.3933 -0.3761 0.1301 40817TIP3 OH232513 0.324 10.819 0.966 0.8537 0.5736 0.5372 40817TIP3 H132514 0.401 10.853 1.012 1.0656 -0.8069 1.2223 40817TIP3 H232515 0.359 10.756 0.904 0.3546 0.7416 0.0732 40818TIP3 OH232516 1.352 4.710 20.818 0.1063 -0.2048 0.8628 40818TIP3 H132517 1.365 4.619 20.847 1.5941 -0.4043 -0.2994 40818TIP3 H232518 1.364 4.762 20.897 1.2259 -0.9063 1.1790 40819TIP3 OH232519 3.646 1.368 1.895 0.0475 -0.6433 0.7446 40819TIP3 H132520 3.718 1.343 1.838 -1.2244 -0.6911 -0.9188 40819TIP3 H232521 3.630 1.290 1.949 1.2355 -0.6146 1.1556 40820TIP3 OH232522 6.987 11.603 19.971 0.3101 0.6738 -0.0028 40820TIP3 H132523 6.936 11.541 19.920 -0.9115 0.5960 1.2658 40820TIP3 H232524 7.078 11.586 19.946 -0.2219 0.4119 -1.8615 40821TIP3 OH232525 3.282 6.225 20.026 -0.4525 0.2437 -0.0079 40821TIP3 H132526 3.303 6.316 20.046 -0.1907 -0.0803 1.2585 40821TIP3 H232527 3.345 6.174 20.076 -1.8097 -0.6747 0.8191 40822TIP3 OH232528 3.033 6.715 20.709 0.2616 -0.2528 -0.4290 40822TIP3 H132529 2.958 6.676 20.754 -0.1422 0.0410 -0.8353 40822TIP3 H232530 2.995 6.785 20.655 0.8782 0.1545 -0.3420 40823TIP3 OH232531 5.943 0.799 1.502 -0.6289 0.0200 -0.6481 40823TIP3 H132532 5.890 0.859 1.449 0.2370 1.5119 0.0896 40823TIP3 H232533 5.880 0.748 1.552 -1.3966 0.8471 -0.7551 40824TIP3 OH232534 4.026 8.183 19.800 -0.3214 -0.4557 0.4174 40824TIP3 H132535 3.955 8.191 19.863 -0.3150 -0.6868 0.4550 40824TIP3 H232536 4.043 8.089 19.795 -0.9542 -0.5262 -0.6310 40825TIP3 OH232537 6.161 8.080 21.791 -1.2067 0.3711 -0.2364 40825TIP3 H132538 6.108 8.096 21.869 -0.4304 -0.2796 0.4351 40825TIP3 H232539 6.241 8.130 21.806 0.1998 -1.9869 0.7611 40826TIP3 OH232540 7.508 11.180 18.495 0.2192 -0.9443 -0.4116 40826TIP3 H132541 7.480 11.089 18.485 0.1637 -0.7768 -2.0569 40826TIP3 H232542 7.496 11.219 18.408 -0.4788 0.8494 0.4238 40827TIP3 OH232543 10.634 10.611 21.052 -0.0909 0.3719 0.4103 40827TIP3 H132544 10.684 10.609 21.133 1.0616 -0.3994 -0.3022 40827TIP3 H232545 10.576 10.687 21.062 1.9356 1.9461 0.8500 40828TIP3 OH232546 6.099 9.277 21.401 0.0771 -0.2275 -0.2630 40828TIP3 H132547 6.018 9.316 21.368 0.1851 -0.0318 -0.2983 40828TIP3 H232548 6.096 9.186 21.370 -0.8830 -0.6872 1.0633 40829TIP3 OH232549 8.103 0.718 1.029 -0.0661 -0.5043 -0.2098 40829TIP3 H132550 8.017 0.688 1.060 -1.4706 0.3824 -2.8895 40829TIP3 H232551 8.132 0.648 0.970 -0.4908 0.5496 -1.7414 40830TIP3 OH232552 5.004 6.893 20.461 0.3343 -0.6137 0.0027 40830TIP3 H132553 4.908 6.892 20.454 0.3664 -0.4056 -0.6083 40830TIP3 H232554 5.025 6.821 20.519 -0.2364 -0.2072 0.7356 40831TIP3 OH232555 0.349 8.332 22.252 0.0476 -0.4793 0.0595 40831TIP3 H132556 0.373 8.335 22.344 -0.4958 0.6750 0.1704 40831TIP3 H232557 0.303 8.414 22.235 -0.0600 -0.7653 -1.1880 40832TIP3 OH232558 2.794 10.116 2.490 0.0292 -0.4899 -0.1142 40832TIP3 H132559 2.703 10.101 2.468 0.1405 -2.5188 0.6309 40832TIP3 H232560 2.828 10.030 2.515 1.6991 0.4992 1.2579 40833TIP3 OH232561 3.704 4.384 19.724 -0.8546 -0.0249 0.0178 40833TIP3 H132562 3.796 4.366 19.705 -0.5904 -0.0480 1.2227 40833TIP3 H232563 3.668 4.417 19.641 -0.1164 -1.2918 -0.8440 40834TIP3 OH232564 10.514 3.593 1.228 0.2063 0.3318 0.2794 40834TIP3 H132565 10.461 3.606 1.307 -1.7072 -1.8171 -0.5295 40834TIP3 H232566 10.502 3.501 1.206 1.7347 0.5592 -1.8144 40835TIP3 OH232567 10.306 10.423 2.869 0.1303 0.1979 0.1601 40835TIP3 H132568 10.347 10.357 2.925 -1.7688 0.8315 2.4385 40835TIP3 H232569 10.238 10.375 2.821 0.1425 0.0967 0.2431 40836TIP3 OH232570 5.838 5.866 1.461 0.3234 -0.2566 0.2164 40836TIP3 H132571 5.926 5.864 1.425 0.3476 0.7513 0.1859 40836TIP3 H232572 5.846 5.914 1.543 -0.4177 1.1243 -0.4888 40837TIP3 OH232573 10.049 5.073 1.086 0.0664 -0.2381 0.4251 40837TIP3 H132574 10.110 5.001 1.077 1.1375 0.8859 -3.2789 40837TIP3 H232575 10.092 5.135 1.145 1.3640 -0.5542 -0.1679 40838TIP3 OH232576 1.134 9.985 0.561 0.2043 0.1043 0.5299 40838TIP3 H132577 1.183 9.904 0.545 0.0051 -0.2236 1.5249 40838TIP3 H232578 1.106 9.979 0.652 -1.7705 0.2490 -0.0177 40839TIP3 OH232579 8.896 5.125 0.334 0.4670 -0.0720 -0.6686 40839TIP3 H132580 8.839 5.066 0.285 -0.6330 -0.0209 0.5050 40839TIP3 H232581 8.984 5.089 0.321 -0.2092 -2.2722 0.3418 40840TIP3 OH232582 4.400 9.188 19.628 -0.2119 -0.3788 -0.0777 40840TIP3 H132583 4.453 9.161 19.703 0.5232 -0.9695 -0.7941 40840TIP3 H232584 4.327 9.236 19.666 -0.3398 -1.4479 1.0746 40841TIP3 OH232585 6.338 8.347 20.926 -0.8233 -0.1541 -0.9324 40841TIP3 H132586 6.262 8.335 20.984 -0.7877 1.2111 -0.5843 40841TIP3 H232587 6.300 8.358 20.839 -0.9617 -0.5252 -0.9215 40842TIP3 OH232588 11.259 9.247 1.192 0.4485 0.3157 0.0595 40842TIP3 H132589 11.345 9.215 1.220 1.6598 2.3446 -1.1754 40842TIP3 H232590 11.231 9.184 1.126 0.5511 -0.8471 1.0827 40843TIP3 OH232591 2.402 5.689 21.763 -0.5217 0.7364 0.5034 40843TIP3 H132592 2.364 5.608 21.728 -1.3855 1.0921 0.5927 40843TIP3 H232593 2.409 5.747 21.687 0.7157 0.3628 0.3109 40844TIP3 OH232594 6.185 2.471 21.878 -0.0907 -0.6429 -0.1599 40844TIP3 H132595 6.120 2.541 21.868 1.7441 0.9004 -2.2373 40844TIP3 H232596 6.224 2.462 21.791 2.0911 -1.9047 0.8584 40845TIP3 OH232597 7.092 10.946 18.488 0.1788 -0.6303 -0.0548 40845TIP3 H132598 7.039 10.875 18.450 -1.1750 0.5974 -0.5838 40845TIP3 H232599 7.048 10.967 18.570 0.5066 -0.3207 0.0432 40846TIP3 OH232600 7.929 5.599 21.688 0.0880 0.1960 0.3406 40846TIP3 H132601 7.909 5.669 21.627 1.4809 0.6420 0.3524 40846TIP3 H232602 7.897 5.631 21.773 0.5933 0.7743 0.3204 40847TIP3 OH232603 1.584 10.519 1.741 0.5167 -0.0384 0.2176 40847TIP3 H132604 1.492 10.545 1.730 0.9811 1.4712 -0.3440 40847TIP3 H232605 1.603 10.536 1.833 0.2577 -0.3322 0.3295 40848TIP3 OH232606 7.309 8.923 20.057 -0.4419 -0.1338 0.4319 40848TIP3 H132607 7.228 8.970 20.079 -0.7781 -1.6417 2.8269 40848TIP3 H232608 7.324 8.865 20.132 1.7450 -1.4284 -0.8943 40849TIP3 OH232609 6.154 11.076 18.727 -0.0039 -0.0898 0.1474 40849TIP3 H132610 6.225 11.101 18.786 0.0644 -2.0532 0.9818 40849TIP3 H232611 6.155 11.142 18.658 2.7539 -0.1231 0.0528 40850TIP3 OH232612 3.026 4.143 1.837 -0.5310 -0.0232 0.0212 40850TIP3 H132613 3.090 4.081 1.872 -0.3892 0.4963 0.6946 40850TIP3 H232614 3.045 4.226 1.881 0.5006 1.0117 -2.2009 40851TIP3 OH232615 10.096 5.897 21.369 -0.3033 -0.0501 -0.9559 40851TIP3 H132616 10.006 5.872 21.347 -0.8198 -1.0371 1.8380 40851TIP3 H232617 10.110 5.980 21.323 -3.5860 1.4526 0.4224 40852TIP3 OH232618 2.834 9.581 2.953 0.4230 -0.0063 -0.3984 40852TIP3 H132619 2.787 9.661 2.931 0.1524 0.0956 0.5100 40852TIP3 H232620 2.902 9.608 3.013 1.9330 -0.1047 -1.9812 40853TIP3 OH232621 11.340 3.240 2.803 -0.0505 -0.5857 -0.3735 40853TIP3 H132622 11.290 3.240 2.884 0.8799 1.9868 0.2990 40853TIP3 H232623 11.424 3.279 2.827 0.5298 -0.4750 -2.4185 40854TIP3 OH232624 5.153 3.426 1.434 0.9871 0.2006 -0.3168 40854TIP3 H132625 5.158 3.508 1.385 -0.4345 0.8670 0.5827 40854TIP3 H232626 5.203 3.444 1.514 -0.1725 0.5835 0.3514 40855TIP3 OH232627 4.817 6.818 22.142 0.0033 -0.6658 -0.2408 40855TIP3 H132628 4.885 6.853 22.084 -0.0396 -0.0360 0.0807 40855TIP3 H232629 4.760 6.767 22.084 -0.7608 0.9847 -1.0109 40856TIP3 OH232630 11.555 11.527 19.733 -0.4376 -0.1813 0.0853 40856TIP3 H132631 11.605 11.586 19.790 2.3648 -2.1749 -0.1163 40856TIP3 H232632 11.466 11.530 19.769 0.2815 1.7722 1.9646 40857TIP3 OH232633 6.099 9.596 21.685 0.5756 0.5142 0.1590 40857TIP3 H132634 6.005 9.581 21.698 0.4146 1.7468 0.5552 40857TIP3 H232635 6.114 9.683 21.723 1.9904 0.0876 0.6132 40858TIP3 OH232636 7.809 1.253 22.489 -0.3062 0.7728 0.5617 40858TIP3 H132637 7.841 1.169 22.455 0.3570 2.0875 -2.3005 40858TIP3 H232638 7.720 1.261 22.455 0.2578 1.9848 -0.7071 40859TIP3 OH232639 5.755 6.436 22.037 -0.0352 -0.1548 -0.4848 40859TIP3 H132640 5.808 6.465 22.111 1.1346 -2.7405 -0.1834 40859TIP3 H232641 5.763 6.506 21.972 1.4213 0.8074 0.6638 40860TIP3 OH232642 7.233 3.306 22.282 -0.5364 -0.2506 0.8285 40860TIP3 H132643 7.148 3.345 22.301 -0.3012 0.7248 -0.0310 40860TIP3 H232644 7.213 3.223 22.239 -1.0575 -0.0077 0.6037 40861TIP3 OH232645 2.431 3.357 20.874 0.2582 -0.0764 0.8168 40861TIP3 H132646 2.403 3.413 20.947 0.6613 0.7293 0.3673 40861TIP3 H232647 2.350 3.335 20.829 0.2970 3.5409 -1.4229 40862TIP3 OH232648 10.814 9.553 20.470 -0.1487 0.2114 -0.2606 40862TIP3 H132649 10.756 9.552 20.394 -1.0951 -1.2894 0.4401 40862TIP3 H232650 10.761 9.519 20.542 1.2830 -0.2138 0.6520 40863TIP3 OH232651 2.728 1.823 0.446 -0.8158 0.0979 -0.5331 40863TIP3 H132652 2.680 1.881 0.506 -0.4717 -0.8256 0.6663 40863TIP3 H232653 2.716 1.736 0.483 0.3021 -0.3607 -1.2227 40864TIP3 OH232654 5.958 1.669 0.102 0.3502 -0.0518 0.1175 40864TIP3 H132655 5.889 1.706 0.048 0.5414 0.2139 0.0577 40864TIP3 H232656 5.911 1.627 0.175 0.1711 0.9052 0.5589 40865TIP3 OH232657 4.615 5.866 22.114 -0.3630 -0.2774 -0.0944 40865TIP3 H132658 4.686 5.826 22.164 0.9667 1.2625 -0.6751 40865TIP3 H232659 4.586 5.797 22.054 -0.4584 -1.4292 1.2146 40866TIP3 OH232660 6.993 2.606 2.660 -0.0860 0.1337 0.6391 40866TIP3 H132661 6.962 2.528 2.615 2.3117 -0.3487 -0.2887 40866TIP3 H232662 7.004 2.671 2.591 2.8859 -0.3736 0.5253 40867TIP3 OH232663 10.905 2.231 21.856 -0.3535 -0.2514 -0.0213 40867TIP3 H132664 10.874 2.309 21.902 1.3279 0.9427 -0.8176 40867TIP3 H232665 10.987 2.208 21.900 1.1673 0.7694 -2.1459 40868TIP3 OH232666 9.215 1.925 2.342 0.6436 -0.5782 -0.6134 40868TIP3 H132667 9.168 1.842 2.334 2.4860 -1.5839 -1.7070 40868TIP3 H232668 9.215 1.961 2.254 -0.8874 1.0918 0.0020 40869TIP3 OH232669 5.184 1.346 22.492 -0.6110 0.1102 0.2281 40869TIP3 H132670 5.104 1.321 22.446 -0.2825 -1.2177 0.3337 40869TIP3 H232671 5.184 1.442 22.490 -0.8483 0.1282 -2.1221 40870TIP3 OH232672 6.978 1.943 1.425 -0.0126 0.4920 -0.6947 40870TIP3 H132673 6.977 1.939 1.520 1.6455 0.3923 -0.6526 40870TIP3 H232674 6.981 1.852 1.397 0.0045 0.5327 -0.8276 40871TIP3 OH232675 8.914 0.701 2.315 0.2048 0.3318 -0.3031 40871TIP3 H132676 8.862 0.635 2.362 0.4834 -0.4738 -1.1136 40871TIP3 H232677 9.001 0.696 2.354 0.5686 -0.6799 -1.2129 40872TIP3 OH232678 1.307 3.326 3.668 -0.2795 0.4203 -0.2952 40872TIP3 H132679 1.393 3.349 3.635 -0.1388 0.7758 0.2988 40872TIP3 H232680 1.252 3.402 3.647 -0.2630 0.5160 -0.0056 40873TIP3 OH232681 10.013 10.883 22.172 -0.2828 0.1779 0.3107 40873TIP3 H132682 9.969 10.948 22.225 -1.7905 -0.5615 0.0046 40873TIP3 H232683 9.945 10.820 22.149 0.2694 0.4910 -2.5385 40874TIP3 OH232684 9.472 6.565 2.666 -0.3242 0.3555 -0.1489 40874TIP3 H132685 9.490 6.474 2.639 0.0214 -0.4228 2.4330 40874TIP3 H232686 9.555 6.611 2.649 0.0052 -0.1886 -0.0560 40875TIP3 OH232687 9.532 1.078 22.341 0.4595 0.3297 0.3282 40875TIP3 H132688 9.525 1.000 22.285 -1.1996 2.0558 -2.0448 40875TIP3 H232689 9.574 1.144 22.286 -1.0287 2.0419 1.1358 40876TIP3 OH232690 7.577 10.480 20.283 -0.0072 -0.1568 0.0267 40876TIP3 H132691 7.551 10.388 20.284 -1.5751 0.2413 -1.1352 40876TIP3 H232692 7.627 10.490 20.202 -1.8371 0.4932 -1.0641 40877TIP3 OH232693 10.429 6.278 22.064 -0.0816 -0.7529 -0.2203 40877TIP3 H132694 10.379 6.354 22.033 -0.9910 -1.4739 -0.5458 40877TIP3 H232695 10.447 6.227 21.985 -2.2759 -2.5265 0.3301 40878TIP3 OH232696 6.936 2.341 19.253 -0.3827 -0.2496 -0.4928 40878TIP3 H132697 6.906 2.250 19.256 -1.3068 0.0382 -0.5365 40878TIP3 H232698 6.961 2.355 19.162 -1.0791 -0.2117 -0.6864 40879TIP3 OH232699 6.998 1.073 20.639 0.2458 0.8082 -0.3096 40879TIP3 H132700 6.989 1.029 20.554 0.1018 0.3184 -0.0472 40879TIP3 H232701 7.082 1.119 20.633 -0.3236 1.7662 -1.1511 40880TIP3 OH232702 5.355 0.838 21.709 0.1380 -0.1280 -0.3294 40880TIP3 H132703 5.343 0.804 21.798 -1.5467 1.5627 0.1649 40880TIP3 H232704 5.406 0.918 21.720 1.3280 -0.7454 -1.1079 40881TIP3 OH232705 7.771 8.757 1.864 0.1010 0.2582 0.2563 40881TIP3 H132706 7.706 8.765 1.933 -0.7853 0.3771 -0.5679 40881TIP3 H232707 7.854 8.741 1.910 -0.4762 0.2729 1.3249 40882TIP3 OH232708 6.512 8.983 19.829 -0.2909 -0.1919 0.5254 40882TIP3 H132709 6.565 9.009 19.754 -1.2194 -0.7523 -0.3592 40882TIP3 H232710 6.573 8.979 19.902 1.2556 -2.5062 -0.7867 40883TIP3 OH232711 2.512 1.396 18.609 -0.3301 -0.0575 0.6159 40883TIP3 H132712 2.465 1.450 18.673 1.4328 0.9793 1.0959 40883TIP3 H232713 2.535 1.456 18.538 -0.6218 -0.7845 -0.1113 40884TIP3 OH232714 6.428 9.892 2.666 -0.7987 -0.1306 0.3677 40884TIP3 H132715 6.381 9.941 2.734 -0.3062 0.5231 0.2491 40884TIP3 H232716 6.511 9.869 2.707 -0.7951 -0.3620 0.2273 40885TIP3 OH232717 7.112 8.305 21.936 -0.8813 0.3624 0.3662 40885TIP3 H132718 7.068 8.382 21.974 0.4736 2.9011 -2.7774 40885TIP3 H232719 7.179 8.342 21.878 -0.1397 -3.2366 -1.3139 40886TIP3 OH232720 6.620 8.321 22.370 0.6925 -0.4984 0.1903 40886TIP3 H132721 6.570 8.394 22.332 1.2509 0.5583 1.4443 40886TIP3 H232722 6.558 8.279 22.430 0.4500 -0.9292 -0.3478 40887TIP3 OH232723 5.996 4.907 0.218 -0.0412 -0.7759 -0.5745 40887TIP3 H132724 6.074 4.862 0.249 0.9348 -0.3614 -2.2866 40887TIP3 H232725 5.923 4.849 0.243 0.5465 -0.3217 2.6632 40888TIP3 OH232726 4.159 6.569 21.612 0.7561 0.2189 0.9379 40888TIP3 H132727 4.066 6.587 21.600 0.1329 -2.4714 1.1259 40888TIP3 H232728 4.202 6.613 21.538 -0.7248 0.9013 0.4438 40889TIP3 OH232729 8.382 6.438 1.083 -0.4428 0.0600 0.1521 40889TIP3 H132730 8.370 6.500 1.011 -1.9713 -0.5947 -0.2100 40889TIP3 H232731 8.465 6.463 1.123 0.5896 0.2481 -2.0081 40890TIP3 OH232732 1.661 2.434 1.265 0.0541 0.3392 0.5065 40890TIP3 H132733 1.647 2.360 1.207 3.7902 1.1019 -1.6786 40890TIP3 H232734 1.719 2.401 1.333 2.2587 1.2467 -0.8282 40891TIP3 OH232735 1.297 0.370 1.041 0.8563 -0.2609 -0.1372 40891TIP3 H132736 1.307 0.435 1.110 1.7776 0.6523 -1.0964 40891TIP3 H232737 1.316 0.287 1.084 0.5703 0.1948 0.8938 40892TIP3 OH232738 3.502 3.639 19.520 -0.2029 0.9081 -0.2972 40892TIP3 H132739 3.463 3.725 19.536 1.1798 1.5309 -0.0879 40892TIP3 H232740 3.596 3.654 19.529 0.0035 -0.9863 1.3994 40893TIP3 OH232741 8.119 1.586 21.830 0.2239 0.3576 -0.8548 40893TIP3 H132742 8.194 1.568 21.886 -1.7560 -2.6845 1.1550 40893TIP3 H232743 8.046 1.600 21.891 -1.5674 -0.7030 -2.6295 40894TIP3 OH232744 10.023 9.431 21.171 -0.2307 -0.1355 0.2310 40894TIP3 H132745 9.935 9.413 21.140 -0.6259 1.5360 0.2774 40894TIP3 H232746 10.017 9.426 21.267 -0.1925 -0.3472 0.2239 40895TIP3 OH232747 0.913 1.122 0.676 -0.0793 0.2447 0.4314 40895TIP3 H132748 0.892 1.102 0.585 -0.4187 -0.6606 0.6980 40895TIP3 H232749 0.991 1.069 0.695 1.0901 1.7809 0.1552 40896TIP3 OH232750 10.339 6.492 19.361 0.1656 0.4279 0.3086 40896TIP3 H132751 10.350 6.465 19.452 0.7621 1.3327 0.5202 40896TIP3 H232752 10.413 6.454 19.315 -2.0301 -3.1759 -0.6054 40897TIP3 OH232753 3.204 6.558 19.782 -0.3906 -0.5997 -0.2446 40897TIP3 H132754 3.193 6.504 19.703 2.3006 -1.1393 -0.3377 40897TIP3 H232755 3.293 6.541 19.811 0.2076 2.9079 0.4311 40898TIP3 OH232756 2.258 3.415 1.233 -0.3971 0.2046 -0.1974 40898TIP3 H132757 2.326 3.392 1.295 -1.0370 0.8065 0.7565 40898TIP3 H232758 2.177 3.382 1.272 -0.5644 -1.4045 -1.7816 40899TIP3 OH232759 4.213 3.970 0.819 -0.4658 0.6272 0.2979 40899TIP3 H132760 4.288 4.028 0.832 0.0633 -0.3697 1.9230 40899TIP3 H232761 4.248 3.897 0.769 -0.6528 0.7100 0.0401 40900TIP3 OH232762 0.514 2.179 2.045 0.1107 -0.3922 -0.0600 40900TIP3 H132763 0.560 2.127 2.111 -0.1233 -1.1051 -0.4588 40900TIP3 H232764 0.576 2.249 2.022 -0.1576 0.4363 1.5906 40901TIP3 OH232765 7.570 0.887 2.541 0.1549 -0.5324 0.1227 40901TIP3 H132766 7.501 0.872 2.477 1.2092 -0.6395 -1.0189 40901TIP3 H232767 7.572 0.807 2.594 -2.3875 0.5049 1.9836 40902TIP3 OH232768 1.269 8.929 3.086 0.5149 -0.0805 -0.8990 40902TIP3 H132769 1.325 8.910 3.011 1.0419 1.1527 -0.8330 40902TIP3 H232770 1.324 8.980 3.146 -0.4751 0.6212 -0.5550 40903TIP3 OH232771 5.311 4.834 19.037 -0.0623 -0.1859 0.0530 40903TIP3 H132772 5.319 4.762 18.975 0.5880 2.0204 -2.6376 40903TIP3 H232773 5.398 4.841 19.077 -0.2490 -1.0994 0.6513 40904TIP3 OH232774 5.624 9.811 19.294 -0.0179 0.3886 -0.4578 40904TIP3 H132775 5.674 9.884 19.257 1.0003 1.2719 2.3400 40904TIP3 H232776 5.690 9.756 19.337 -0.8644 -1.8158 -1.8465 40905TIP3 OH232777 9.047 5.045 2.691 -0.3733 -0.2860 -0.5444 40905TIP3 H132778 9.142 5.055 2.691 -0.4008 -0.0018 -0.0578 40905TIP3 H232779 9.031 4.972 2.631 0.3514 -2.1609 1.4118 40906TIP3 OH232780 9.833 9.916 1.936 0.5947 -0.3178 0.2463 40906TIP3 H132781 9.874 9.988 1.985 1.8205 0.0662 -1.2482 40906TIP3 H232782 9.767 9.959 1.882 1.4328 -0.2518 -0.7624 40907TIP3 OH232783 8.466 1.922 20.335 0.5132 0.3165 0.1944 40907TIP3 H132784 8.466 1.826 20.331 2.4135 0.2169 1.4331 40907TIP3 H232785 8.506 1.949 20.252 0.2230 0.0402 -0.0401 40908TIP3 OH232786 7.083 6.070 0.088 -0.0398 0.8796 0.8932 40908TIP3 H132787 7.059 6.120 0.166 -1.9379 1.4490 -0.0042 40908TIP3 H232788 7.002 6.062 0.038 0.9213 -0.3002 -0.5713 40909TIP3 OH232789 9.478 7.208 20.940 0.1648 -0.3248 -0.0014 40909TIP3 H132790 9.454 7.223 20.848 2.3984 -0.2244 -0.6314 40909TIP3 H232791 9.469 7.293 20.981 -0.3978 -0.2643 -0.2458 40910TIP3 OH232792 8.478 1.307 19.959 0.1196 -0.1977 0.1246 40910TIP3 H132793 8.400 1.283 20.008 0.2072 0.5806 0.6679 40910TIP3 H232794 8.550 1.269 20.010 0.2305 0.8348 0.7755 40911TIP3 OH232795 7.369 1.591 0.218 0.7434 0.2993 -0.0547 40911TIP3 H132796 7.326 1.545 0.146 0.0448 1.3939 -0.3528 40911TIP3 H232797 7.302 1.600 0.285 1.5718 -1.2868 1.0265 40912TIP3 OH232798 0.252 0.905 2.274 -0.1260 0.3950 -0.5485 40912TIP3 H132799 0.287 0.978 2.222 2.9973 -0.1860 0.4970 40912TIP3 H232800 0.235 0.837 2.209 0.4852 0.8075 -1.1631 40913TIP3 OH232801 1.055 3.453 18.883 0.3652 -0.6256 0.3363 40913TIP3 H132802 1.091 3.473 18.796 -0.7123 -1.1104 -0.2416 40913TIP3 H232803 1.044 3.539 18.924 -0.8736 -0.2298 -0.7515 40914TIP3 OH232804 8.345 0.397 20.430 0.4259 -0.3712 -0.1893 40914TIP3 H132805 8.307 0.311 20.447 -0.9460 0.0154 -1.1130 40914TIP3 H232806 8.270 0.452 20.405 1.1943 1.2259 0.8249 40915TIP3 OH232807 4.942 3.021 20.745 0.3390 -0.3643 -0.0048 40915TIP3 H132808 4.908 3.027 20.834 0.5170 0.7453 0.0125 40915TIP3 H232809 4.905 3.098 20.701 1.4746 -0.0572 -0.4588 40916TIP3 OH232810 8.302 7.614 3.270 -0.0504 0.3119 0.4224 40916TIP3 H132811 8.329 7.535 3.223 -0.9535 -0.3209 0.9273 40916TIP3 H232812 8.343 7.605 3.357 0.3484 0.7117 0.2806 40917TIP3 OH232813 5.234 8.671 19.563 -0.2893 0.5282 0.0837 40917TIP3 H132814 5.306 8.631 19.611 0.0383 1.4176 0.3569 40917TIP3 H232815 5.275 8.738 19.508 -0.7562 0.0853 -0.8266 40918TIP3 OH232816 7.913 9.362 20.950 0.3758 0.0225 -0.9090 40918TIP3 H132817 7.904 9.268 20.934 -1.1821 -0.1553 0.6180 40918TIP3 H232818 7.940 9.399 20.866 0.6557 -1.7300 -1.6325 40919TIP3 OH232819 2.449 11.261 22.413 -0.3198 -0.2770 -0.0075 40919TIP3 H132820 2.526 11.207 22.396 0.4963 0.6853 0.5398 40919TIP3 H232821 2.462 11.295 22.502 -2.3135 -1.6155 0.8795 40920TIP3 OH232822 9.358 9.804 3.788 -0.2773 0.1661 0.3237 40920TIP3 H132823 9.314 9.720 3.798 1.2124 -0.7156 -0.1192 40920TIP3 H232824 9.289 9.865 3.763 -1.0021 -1.5650 -2.3027 40921TIP3 OH232825 1.881 9.353 3.058 0.4624 -0.3035 -0.2462 40921TIP3 H132826 1.852 9.405 2.983 1.7935 0.1524 -0.4839 40921TIP3 H232827 1.912 9.271 3.020 3.6343 0.9138 -0.6202 40922TIP3 OH232828 3.281 9.052 21.904 0.1448 0.1488 -0.5834 40922TIP3 H132829 3.350 9.078 21.842 0.0826 0.3654 -0.5611 40922TIP3 H232830 3.262 8.961 21.881 -0.1710 0.3551 -1.1610 40923TIP3 OH232831 5.659 7.671 1.980 0.1626 -0.4758 -0.1194 40923TIP3 H132832 5.687 7.620 2.056 2.0522 -0.1330 -0.5565 40923TIP3 H232833 5.607 7.609 1.928 1.2161 -1.5367 0.0561 40924TIP3 OH232834 8.786 8.411 21.997 0.2637 0.7050 -0.1396 40924TIP3 H132835 8.879 8.426 21.981 0.5043 0.9623 1.3426 40924TIP3 H232836 8.754 8.368 21.917 1.7852 0.0518 -0.4245 40925TIP3 OH232837 10.848 7.736 3.101 -0.1260 0.4725 0.7550 40925TIP3 H132838 10.858 7.830 3.119 -2.5001 0.2419 4.0053 40925TIP3 H232839 10.899 7.693 3.169 0.1341 -0.6485 -0.1199 40926TIP3 OH232840 4.775 7.154 21.774 0.0820 0.3723 -0.4481 40926TIP3 H132841 4.722 7.224 21.735 3.1297 1.9657 -2.1282 40926TIP3 H232842 4.800 7.187 21.860 0.0492 0.5542 -0.5078 40927TIP3 OH232843 0.327 10.088 3.560 0.7530 -0.6028 -0.0861 40927TIP3 H132844 0.321 10.017 3.624 0.8583 -0.8763 -0.3797 40927TIP3 H232845 0.419 10.114 3.560 0.5662 0.1252 0.6533 40928TIP3 OH232846 2.748 5.961 20.322 -0.2818 -0.1692 -0.2614 40928TIP3 H132847 2.653 5.959 20.319 -0.2653 -0.6826 -0.5289 40928TIP3 H232848 2.772 6.043 20.280 -0.6139 0.1038 0.0766 40929TIP3 OH232849 9.488 9.819 2.399 -0.2108 0.1405 -0.0101 40929TIP3 H132850 9.576 9.850 2.420 0.1534 -0.6846 -0.3125 40929TIP3 H232851 9.435 9.899 2.396 0.8630 0.8456 -1.5296 40930TIP3 OH232852 8.761 5.383 19.371 -0.2185 0.3280 0.5211 40930TIP3 H132853 8.848 5.368 19.408 0.9861 1.4370 -1.6640 40930TIP3 H232854 8.701 5.344 19.435 1.8212 -0.0165 2.3587 40931TIP3 OH232855 11.471 0.489 0.904 0.2582 0.4321 -0.6644 40931TIP3 H132856 11.428 0.574 0.910 1.1728 0.8389 0.7658 40931TIP3 H232857 11.514 0.479 0.989 0.6544 -1.1983 -1.0369 40932TIP3 OH232858 5.757 7.574 20.306 -0.1394 0.2039 0.1937 40932TIP3 H132859 5.680 7.547 20.256 -2.1354 -0.1686 3.2130 40932TIP3 H232860 5.821 7.504 20.289 -1.5525 -1.0858 -0.1151 40933TIP3 OH232861 10.413 0.475 19.383 -0.7408 -0.1663 0.5621 40933TIP3 H132862 10.436 0.432 19.301 -0.9152 -1.0542 0.9607 40933TIP3 H232863 10.318 0.466 19.390 -1.2141 2.6992 -0.6409 40934TIP3 OH232864 7.052 2.045 22.250 0.1965 0.0758 -0.2252 40934TIP3 H132865 7.103 1.987 22.193 -0.9547 -1.2210 0.0032 40934TIP3 H232866 7.090 2.131 22.236 2.1137 -0.7449 -0.4199 40935TIP3 OH232867 8.468 11.528 20.497 0.1070 0.5752 0.4451 40935TIP3 H132868 8.497 11.438 20.481 -0.6258 0.6503 -1.5477 40935TIP3 H232869 8.549 11.575 20.520 1.0051 -0.0319 -1.2528 40936TIP3 OH232870 9.938 2.784 21.530 -0.4925 0.3428 0.4567 40936TIP3 H132871 9.858 2.738 21.555 -0.4880 -0.2296 -0.5124 40936TIP3 H232872 9.994 2.780 21.608 -1.1451 0.1521 0.9161 40937TIP3 OH232873 3.551 8.979 0.056 -0.2702 -0.3098 0.5529 40937TIP3 H132874 3.569 8.961 -0.036 -1.1961 -0.3242 0.3616 40937TIP3 H232875 3.457 8.996 0.059 -0.1583 0.2247 1.4142 40938TIP3 OH232876 10.267 5.330 21.565 -0.7004 -0.4247 0.7031 40938TIP3 H132877 10.355 5.343 21.532 -1.5433 3.8687 -0.4487 40938TIP3 H232878 10.270 5.361 21.655 -1.0595 0.0035 0.5729 40939TIP3 OH232879 9.335 7.825 19.469 -0.3382 -0.1495 -0.0778 40939TIP3 H132880 9.405 7.784 19.419 -1.5495 -0.1906 -1.8292 40939TIP3 H232881 9.366 7.825 19.560 1.5455 -0.9014 -0.6911 40940TIP3 OH232882 3.705 9.854 0.027 -0.2766 0.1786 -0.3182 40940TIP3 H132883 3.795 9.850 -0.005 0.6233 -0.1126 2.0571 40940TIP3 H232884 3.704 9.930 0.086 -1.1923 -0.5834 0.6957 40941TIP3 OH232885 6.211 0.865 0.583 0.3532 0.2131 -0.4757 40941TIP3 H132886 6.157 0.938 0.614 1.6084 1.2905 -0.7647 40941TIP3 H232887 6.288 0.907 0.545 1.0685 -1.2751 -0.7042 40942TIP3 OH232888 10.377 3.402 0.902 -0.2517 0.6902 -0.2866 40942TIP3 H132889 10.435 3.357 0.964 0.7471 0.6077 -1.2517 40942TIP3 H232890 10.415 3.489 0.892 -0.8579 0.9688 -0.1950 40943TIP3 OH232891 1.662 9.122 0.298 -0.3918 -0.5313 -0.2994 40943TIP3 H132892 1.643 9.056 0.364 0.0042 0.6803 1.0678 40943TIP3 H232893 1.641 9.080 0.215 -0.6734 -2.1715 0.5727 40944TIP3 OH232894 1.685 11.394 2.065 -0.3412 0.2912 0.5058 40944TIP3 H132895 1.741 11.336 2.117 0.0688 -0.3021 -0.5822 40944TIP3 H232896 1.741 11.423 1.993 -1.7655 -1.3655 -1.3614 40945TIP3 OH232897 11.002 3.668 19.831 -0.0738 -0.5077 -0.0640 40945TIP3 H132898 11.024 3.672 19.925 -1.0871 -0.1064 0.1704 40945TIP3 H232899 11.048 3.742 19.793 1.3826 -1.4021 -0.1302 40946TIP3 OH232900 5.699 5.465 0.930 -0.5446 0.2239 0.2591 40946TIP3 H132901 5.715 5.414 1.009 0.6277 1.8073 1.1156 40946TIP3 H232902 5.650 5.541 0.961 -1.0382 0.3180 -0.7382 40947TIP3 OH232903 4.701 10.497 20.854 0.8782 -0.1752 0.1632 40947TIP3 H132904 4.667 10.570 20.905 -2.3591 -1.7799 0.5442 40947TIP3 H232905 4.785 10.477 20.895 -0.5121 0.0786 3.4483 40948TIP3 OH232906 9.879 5.666 19.054 0.6524 0.1090 0.4619 40948TIP3 H132907 9.803 5.711 19.090 -0.7442 -1.3874 -0.4838 40948TIP3 H232908 9.872 5.679 18.960 0.8011 -1.1810 0.2578 40949TIP3 OH232909 6.255 9.000 20.302 -0.1412 -0.0170 0.6404 40949TIP3 H132910 6.347 9.025 20.302 -0.5143 1.4904 1.9376 40949TIP3 H232911 6.253 8.915 20.347 0.6359 -0.2244 0.2963 40950TIP3 OH232912 10.955 9.451 21.230 0.5070 -0.2881 0.0963 40950TIP3 H132913 10.873 9.412 21.261 0.0330 0.1864 -0.5587 40950TIP3 H232914 11.018 9.378 21.233 0.2486 -0.4880 1.2605 40951TIP3 OH232915 7.942 11.118 0.079 0.5111 0.3319 0.4209 40951TIP3 H132916 7.975 11.085 -0.005 0.4299 0.5154 0.3168 40951TIP3 H232917 7.849 11.135 0.063 0.4530 0.1784 0.6043 40952TIP3 OH232918 4.011 0.985 0.055 -0.4602 0.9453 -0.5419 40952TIP3 H132919 4.012 0.889 0.050 0.5042 0.9326 -0.3336 40952TIP3 H232920 3.931 1.005 0.103 -0.3592 0.2044 -0.0421 40953TIP3 OH232921 9.960 2.479 19.376 0.3571 0.0972 -0.6004 40953TIP3 H132922 10.026 2.457 19.311 0.4742 0.2859 -0.5488 40953TIP3 H232923 9.935 2.395 19.415 -0.8017 -0.1929 -1.9102 40954TIP3 OH232924 10.755 0.626 2.437 -0.1670 0.4302 -0.2428 40954TIP3 H132925 10.776 0.650 2.347 0.6195 0.5394 -0.0363 40954TIP3 H232926 10.776 0.704 2.488 -1.1441 0.5663 -0.0229 40955TIP3 OH232927 4.464 2.499 21.082 -0.7682 0.0822 -0.3869 40955TIP3 H132928 4.402 2.565 21.114 -2.0625 -1.4549 0.4471 40955TIP3 H232929 4.455 2.426 21.144 1.0339 -0.6595 -0.9443 40956TIP3 OH232930 7.597 8.379 21.566 0.2721 -0.5562 0.5735 40956TIP3 H132931 7.590 8.473 21.584 0.5403 -0.8102 2.1568 40956TIP3 H232932 7.644 8.374 21.483 0.3345 0.7087 0.5081 40957TIP3 OH232933 9.489 2.140 21.634 -0.2412 0.0437 0.4112 40957TIP3 H132934 9.539 2.127 21.714 -1.7068 0.5709 1.4519 40957TIP3 H232935 9.400 2.114 21.657 -0.4364 -1.1378 -1.4665 40958TIP3 OH232936 10.123 3.394 20.739 0.5745 0.1022 0.1512 40958TIP3 H132937 10.172 3.474 20.722 1.4379 0.1313 2.3552 40958TIP3 H232938 10.191 3.327 20.754 -0.1254 -0.9125 -1.0395 40959TIP3 OH232939 1.700 6.308 21.584 -0.3987 0.0421 -0.0479 40959TIP3 H132940 1.648 6.352 21.650 2.2551 -0.5373 2.6325 40959TIP3 H232941 1.732 6.378 21.527 -1.9523 0.6565 -0.2026 40960TIP3 OH232942 7.863 10.082 21.944 -0.1725 -0.3420 -0.1740 40960TIP3 H132943 7.813 10.006 21.972 -0.1775 0.1604 1.2676 40960TIP3 H232944 7.952 10.066 21.976 -0.2071 0.3056 0.2786 40961TIP3 OH232945 9.009 4.825 19.742 -0.1521 -0.0464 -0.1045 40961TIP3 H132946 8.973 4.788 19.823 0.4146 -0.2260 0.0719 40961TIP3 H232947 9.044 4.749 19.695 0.3986 0.1729 -0.0576 40962TIP3 OH232948 3.948 11.117 0.078 0.3785 0.1598 -0.0549 40962TIP3 H132949 3.919 11.028 0.055 0.4304 0.2928 -0.6554 40962TIP3 H232950 3.897 11.174 0.020 -1.0676 0.6693 1.6367 40963TIP3 OH232951 11.121 2.668 18.564 -0.1684 0.0549 0.1383 40963TIP3 H132952 11.124 2.580 18.527 -0.7919 0.1737 -0.2089 40963TIP3 H232953 11.147 2.656 18.655 0.9199 -0.3054 -0.2032 40964TIP3 OH232954 4.276 11.418 0.051 -0.2008 -0.3578 0.2672 40964TIP3 H132955 4.356 11.458 0.084 -0.4609 0.2696 0.1593 40964TIP3 H232956 4.275 11.331 0.089 0.3594 -0.2467 0.5475 40965TIP3 OH232957 2.660 7.326 20.314 -0.3236 -0.1471 0.2696 40965TIP3 H132958 2.713 7.404 20.331 -0.7206 -0.0931 1.3212 40965TIP3 H232959 2.723 7.253 20.317 -0.3728 -0.1485 2.1187 40966TIP3 OH232960 0.998 8.292 20.281 0.5037 0.0135 0.2575 40966TIP3 H132961 1.065 8.225 20.265 0.4625 -0.4353 1.8633 40966TIP3 H232962 0.915 8.246 20.273 0.4567 0.0175 0.7335 40967TIP3 OH232963 2.052 4.427 3.290 0.3143 -0.2994 0.2852 40967TIP3 H132964 2.105 4.375 3.229 0.2972 -0.2979 0.2687 40967TIP3 H232965 2.008 4.491 3.234 -0.0919 -0.6187 0.2333 40968TIP3 OH232966 6.216 7.812 21.459 -0.2489 0.0580 0.0753 40968TIP3 H132967 6.128 7.849 21.465 0.0895 1.0261 -0.7931 40968TIP3 H232968 6.203 7.727 21.416 -0.7829 0.0742 0.2000 40969TIP3 OH232969 8.657 9.265 20.167 0.0401 0.3413 0.2906 40969TIP3 H132970 8.696 9.256 20.080 -0.7068 0.8666 -0.1126 40969TIP3 H232971 8.608 9.183 20.180 0.3531 0.1582 0.3247 40970TIP3 OH232972 3.792 1.216 21.068 0.1323 0.1358 0.2616 40970TIP3 H132973 3.707 1.191 21.033 0.8035 -0.2134 -1.2156 40970TIP3 H232974 3.793 1.183 21.158 -0.7285 -1.1581 -0.1815 40971TIP3 OH232975 5.940 1.381 1.190 -0.3479 -0.0680 0.1698 40971TIP3 H132976 6.018 1.409 1.143 -1.0913 0.0937 -1.0205 40971TIP3 H232977 5.941 1.285 1.182 0.2887 -0.1385 1.0870 40972TIP3 OH232978 1.347 6.214 20.201 -0.5242 -0.7491 -0.1421 40972TIP3 H132979 1.389 6.300 20.195 -1.4783 -0.0011 2.3390 40972TIP3 H232980 1.412 6.153 20.165 0.6853 0.8573 -0.8161 40973TIP3 OH232981 8.801 5.669 19.442 0.8440 -0.0880 0.0704 40973TIP3 H132982 8.792 5.582 19.405 -2.0554 0.6556 -1.2796 40973TIP3 H232983 8.866 5.713 19.387 0.2746 -0.5729 -1.0209 40974TIP3 OH232984 11.276 6.073 1.143 -0.2149 -0.0903 -0.0730 40974TIP3 H132985 11.239 6.000 1.093 0.4610 0.0344 -0.7683 40974TIP3 H232986 11.357 6.095 1.097 1.2740 -1.0105 1.9646 40975TIP3 OH232987 2.467 1.716 0.635 -0.7250 0.0003 -0.5221 40975TIP3 H132988 2.430 1.645 0.687 -1.0807 0.6045 0.0706 40975TIP3 H232989 2.505 1.673 0.558 -1.2850 -0.7852 -0.3685 40976TIP3 OH232990 8.412 4.568 20.760 -0.3735 0.0503 -1.1628 40976TIP3 H132991 8.431 4.484 20.719 -1.7874 0.4141 -2.6532 40976TIP3 H232992 8.481 4.627 20.729 0.5794 -0.5088 -0.1685 40977TIP3 OH232993 1.198 5.258 1.758 -0.6044 0.0746 -0.2100 40977TIP3 H132994 1.144 5.220 1.688 -0.4982 1.5459 -1.1203 40977TIP3 H232995 1.140 5.259 1.834 -0.9774 -0.8118 -0.4621 40978TIP3 OH232996 9.249 9.492 2.250 -0.3036 -0.0746 0.7188 40978TIP3 H132997 9.258 9.577 2.209 -0.8209 -0.0813 0.5783 40978TIP3 H232998 9.160 9.492 2.286 -1.1227 -1.3349 -1.1461 40979TIP3 OH232999 11.159 9.541 1.521 0.2556 -0.3696 0.2327 40979TIP3 H133000 11.208 9.583 1.592 -0.5684 -0.6266 0.9710 40979TIP3 H233001 11.204 9.458 1.506 1.5579 0.4857 -0.8491 40980TIP3 OH233002 9.869 2.075 20.084 -0.1352 -0.0655 -0.5067 40980TIP3 H133003 9.895 2.051 20.172 1.7732 0.5194 -0.8618 40980TIP3 H233004 9.792 2.021 20.066 -1.1206 0.4417 1.8073 40981TIP3 OH233005 6.995 10.304 0.107 0.1304 -0.3012 1.1081 40981TIP3 H133006 7.059 10.243 0.145 -0.8188 -0.7313 2.0582 40981TIP3 H233007 7.037 10.334 0.026 1.6592 -0.3565 1.8286 40982TIP3 OH233008 5.088 2.127 0.381 0.5760 0.2242 0.5805 40982TIP3 H133009 5.151 2.127 0.453 0.6618 0.4493 0.5079 40982TIP3 H233010 5.085 2.219 0.352 2.0835 -0.1737 -1.0098 40983TIP3 OH233011 2.808 10.214 1.865 -0.1136 -0.5628 0.6535 40983TIP3 H133012 2.822 10.257 1.949 -0.0236 -0.9648 0.8482 40983TIP3 H233013 2.742 10.267 1.820 0.0201 -0.2091 0.8757 40984TIP3 OH233014 10.838 2.374 2.275 0.0825 0.4047 -0.0255 40984TIP3 H133015 10.892 2.360 2.353 -2.8744 -0.9081 1.9611 40984TIP3 H233016 10.855 2.298 2.220 2.6032 1.5987 -1.0906 40985TIP3 OH233017 8.150 0.906 22.404 -0.0865 -0.1518 1.1392 40985TIP3 H133018 8.238 0.871 22.420 2.0796 3.7664 -0.8657 40985TIP3 H233019 8.129 0.879 22.315 0.6158 1.5853 0.4113 40986TIP3 OH233020 2.679 8.966 20.967 -0.2740 -0.0432 0.2430 40986TIP3 H133021 2.632 9.009 21.038 -0.1589 -0.4400 0.5661 40986TIP3 H233022 2.664 9.021 20.891 -0.4463 0.3583 0.5631 40987TIP3 OH233023 0.897 3.147 3.131 -0.5497 -0.7280 -0.7757 40987TIP3 H133024 0.979 3.190 3.105 -0.4174 -1.2320 -1.2087 40987TIP3 H233025 0.904 3.136 3.225 -1.3963 1.9094 -0.3131 40988TIP3 OH233026 10.571 9.878 20.754 0.3508 -0.1583 0.5401 40988TIP3 H133027 10.650 9.907 20.707 -0.1435 -0.1944 -0.3199 40988TIP3 H233028 10.499 9.924 20.712 -0.3464 -1.8329 -0.1679 40989TIP3 OH233029 8.432 5.705 22.429 -0.0188 -0.3250 -0.5605 40989TIP3 H133030 8.370 5.633 22.437 -0.1474 -0.2165 -0.5905 40989TIP3 H233031 8.486 5.682 22.353 1.7978 -1.8043 1.0541 40990TIP3 OH233032 3.727 4.478 2.442 0.6048 -0.1014 0.4416 40990TIP3 H133033 3.667 4.529 2.496 2.8493 1.6528 1.4632 40990TIP3 H233034 3.744 4.399 2.493 -0.6195 -0.4989 0.2478 40991TIP3 OH233035 10.627 2.484 21.681 -0.5490 -0.0774 0.0199 40991TIP3 H133036 10.633 2.477 21.777 1.1687 -0.2857 -0.0869 40991TIP3 H233037 10.640 2.577 21.664 1.4496 -0.3397 -0.1195 40992TIP3 OH233038 1.127 6.117 19.517 0.2981 0.5695 0.1931 40992TIP3 H133039 1.206 6.122 19.463 0.2155 -0.5081 -0.0497 40992TIP3 H233040 1.159 6.123 19.607 0.7954 -0.9994 0.1503 40993TIP3 OH233041 5.951 6.421 3.518 -0.2751 -0.0223 -0.2049 40993TIP3 H133042 5.978 6.347 3.463 1.1274 -0.6115 1.2018 40993TIP3 H233043 6.018 6.426 3.587 -0.6136 2.2423 0.0484 40994TIP3 OH233044 10.564 10.326 20.253 -0.0809 -0.0095 0.0299 40994TIP3 H133045 10.558 10.420 20.237 0.2652 0.2761 1.4017 40994TIP3 H233046 10.630 10.317 20.322 -0.1656 -1.2534 -0.0164 40995TIP3 OH233047 8.777 4.998 18.944 0.2189 -0.4715 -0.1636 40995TIP3 H133048 8.720 4.967 19.014 1.3949 0.4185 1.2475 40995TIP3 H233049 8.820 4.920 18.910 -0.8961 -0.9965 -0.4120 40996TIP3 OH233050 10.429 7.814 0.461 0.2526 0.2551 0.2932 40996TIP3 H133051 10.469 7.899 0.475 -0.3207 0.2632 2.0734 40996TIP3 H233052 10.450 7.764 0.539 -2.3242 -0.0679 0.8730 40997TIP3 OH233053 8.179 2.639 20.846 -0.2659 0.1169 -0.5953 40997TIP3 H133054 8.268 2.608 20.832 0.8798 2.8794 -0.0687 40997TIP3 H233055 8.177 2.666 20.938 -1.6401 0.1342 -0.6036 40998TIP3 OH233056 2.769 8.381 19.565 0.0606 -0.1158 0.1889 40998TIP3 H133057 2.794 8.383 19.657 0.8252 -0.2408 -0.0133 40998TIP3 H233058 2.801 8.465 19.530 1.0003 -0.6570 -0.2739 40999TIP3 OH233059 6.567 10.815 21.428 -0.1478 0.3158 0.0153 40999TIP3 H133060 6.606 10.771 21.503 1.6196 1.5944 -0.0840 40999TIP3 H233061 6.478 10.780 21.423 0.6684 -2.1036 0.7966 41000TIP3 OH233062 1.302 9.057 2.221 -0.1122 -0.0488 0.3046 41000TIP3 H133063 1.231 8.993 2.225 -1.7179 1.1898 -3.6836 41000TIP3 H233064 1.276 9.126 2.283 -3.2228 0.9176 -1.8104 41001TIP3 OH233065 5.612 7.720 0.914 -0.1779 -0.0930 -0.0813 41001TIP3 H133066 5.560 7.795 0.942 -0.6506 0.6035 -2.5557 41001TIP3 H233067 5.678 7.757 0.855 0.9221 -1.3905 0.2773 41002TIP3 OH233068 2.014 8.270 1.260 -0.6524 -0.2883 -0.4309 41002TIP3 H133069 1.934 8.260 1.209 0.2783 0.6535 -2.1974 41002TIP3 H233070 2.078 8.304 1.197 1.0665 -0.7676 0.9733 41003TIP3 OH233071 1.864 9.424 19.205 -0.0400 -0.1073 0.0562 41003TIP3 H133072 1.831 9.500 19.157 1.6574 1.1940 0.8292 41003TIP3 H233073 1.802 9.414 19.278 1.3467 2.6286 1.7974 41004TIP3 OH233074 2.855 10.237 0.984 0.6832 0.0001 -0.1533 41004TIP3 H133075 2.838 10.281 1.068 1.7614 1.9517 -0.8739 41004TIP3 H233076 2.783 10.176 0.974 0.1640 0.1862 1.8852 41005TIP3 OH233077 10.512 6.634 18.904 0.4910 0.1876 0.1169 41005TIP3 H133078 10.600 6.632 18.865 -0.3738 0.1197 -1.9912 41005TIP3 H233079 10.454 6.604 18.834 -1.3875 1.6096 0.9642 41006TIP3 OH233080 7.218 0.504 21.306 0.2678 -0.0309 -0.4106 41006TIP3 H133081 7.166 0.439 21.353 2.0548 -0.2160 1.4453 41006TIP3 H233082 7.159 0.580 21.298 -1.6224 -1.5536 -2.0469 41007TIP3 OH233083 0.155 3.626 2.189 -0.1076 0.1526 -0.8362 41007TIP3 H133084 0.214 3.582 2.128 -1.8995 -0.6581 -2.0666 41007TIP3 H233085 0.108 3.691 2.136 0.2979 1.4456 0.3124 41008TIP3 OH233086 0.412 9.614 21.672 -0.3163 0.0477 0.3089 41008TIP3 H133087 0.338 9.658 21.715 0.8642 2.5854 -0.0232 41008TIP3 H233088 0.376 9.582 21.589 -1.2123 0.7062 0.4208 41009TIP3 OH233089 10.913 5.753 2.218 -0.7690 -0.4975 -0.0766 41009TIP3 H133090 10.987 5.752 2.279 1.0692 0.1600 -2.1675 41009TIP3 H233091 10.922 5.673 2.167 -0.2598 0.5467 -1.6894 41010TIP3 OH233092 3.133 10.634 19.662 0.3568 -0.7631 -0.3825 41010TIP3 H133093 3.218 10.640 19.707 -0.2634 -1.1404 0.9009 41010TIP3 H233094 3.122 10.540 19.645 0.1594 -0.7273 -0.4479 41011TIP3 OH233095 1.816 4.135 20.382 -0.5280 -0.1839 -0.1368 41011TIP3 H133096 1.726 4.105 20.377 -0.2873 -0.9692 0.0879 41011TIP3 H233097 1.845 4.140 20.291 -0.7210 -0.1452 -0.1960 41012TIP3 OH233098 7.559 10.065 19.088 0.3209 0.1317 -0.4169 41012TIP3 H133099 7.541 10.125 19.161 -0.9140 -0.8781 0.1573 41012TIP3 H233100 7.489 10.082 19.025 -0.1565 -0.8021 -0.1654 41013TIP3 OH233101 6.994 11.040 18.759 -0.1766 -0.7816 0.4170 41013TIP3 H133102 6.911 10.993 18.763 -1.5384 1.2457 -1.6161 41013TIP3 H233103 6.973 11.129 18.787 1.2512 -0.1685 -0.3329 41014TIP3 OH233104 2.640 10.898 21.018 -0.0532 -0.8407 -0.4348 41014TIP3 H133105 2.612 10.932 20.933 1.1479 -0.9796 -0.9047 41014TIP3 H233106 2.589 10.818 21.030 -1.8105 0.2656 -0.0084 41015TIP3 OH233107 1.916 3.393 19.043 0.6786 -0.0764 -0.0725 41015TIP3 H133108 2.004 3.391 19.004 -0.3325 -0.6705 -2.5317 41015TIP3 H233109 1.862 3.436 18.976 -0.9716 0.0296 1.2643 41016TIP3 OH233110 1.277 4.787 19.638 -0.2135 -0.0048 0.2939 41016TIP3 H133111 1.277 4.752 19.727 -0.5620 -0.4325 0.1320 41016TIP3 H233112 1.250 4.878 19.648 -0.6413 -0.1620 0.5899 41017TIP3 OH233113 4.174 6.751 20.579 -0.1491 0.0822 -0.5959 41017TIP3 H133114 4.111 6.775 20.647 -1.7658 0.4680 -2.1565 41017TIP3 H233115 4.151 6.805 20.504 0.3418 -1.6638 -2.0874 41018TIP3 OH233116 0.192 8.643 0.167 -0.4204 0.4204 -0.1282 41018TIP3 H133117 0.212 8.632 0.074 0.4727 -0.5339 0.1615 41018TIP3 H233118 0.128 8.575 0.187 -0.9866 0.9403 -0.1510 41019TIP3 OH233119 8.695 11.346 19.253 -0.4739 0.3076 -0.2068 41019TIP3 H133120 8.788 11.324 19.257 -0.0219 1.4484 -2.5241 41019TIP3 H233121 8.656 11.274 19.204 -0.8389 -0.1694 0.7658 41020TIP3 OH233122 7.929 1.423 19.679 -0.2534 0.0257 0.0489 41020TIP3 H133123 7.869 1.350 19.695 -0.5111 0.0938 -0.5631 41020TIP3 H233124 8.013 1.393 19.713 0.0140 -1.1968 -1.5871 41021TIP3 OH233125 0.798 5.402 1.512 -0.0138 0.0080 0.1907 41021TIP3 H133126 0.744 5.343 1.460 0.4546 -1.5916 1.4207 41021TIP3 H233127 0.739 5.474 1.534 -0.8575 -0.3810 -0.6837 41022TIP3 OH233128 10.809 9.946 22.280 -0.1111 0.6165 -0.4214 41022TIP3 H133129 10.893 9.906 22.301 -0.6577 -0.2126 0.2119 41022TIP3 H233130 10.751 9.873 22.260 -0.8271 1.1549 -0.3585 41023TIP3 OH233131 5.007 0.807 19.424 0.4350 -0.2828 -0.0638 41023TIP3 H133132 5.096 0.780 19.448 1.1135 2.2444 0.4982 41023TIP3 H233133 5.002 0.791 19.330 1.1972 -1.1732 0.0357 41024TIP3 OH233134 6.590 0.606 1.569 0.0633 -1.1108 0.2700 41024TIP3 H133135 6.557 0.517 1.570 -0.6747 -0.8643 2.0260 41024TIP3 H233136 6.591 0.633 1.661 0.6597 0.5468 -0.1700 41025TIP3 OH233137 7.475 3.588 20.504 0.0898 0.3724 0.3054 41025TIP3 H133138 7.486 3.561 20.413 0.2442 0.7841 0.1978 41025TIP3 H233139 7.515 3.517 20.555 -0.9301 -0.3624 0.1028 41026TIP3 OH233140 3.845 3.489 1.394 0.1448 0.1173 -0.2420 41026TIP3 H133141 3.917 3.530 1.442 0.6754 -0.1412 -0.8022 41026TIP3 H233142 3.774 3.552 1.399 0.6030 0.6376 -0.1694 41027TIP3 OH233143 5.132 6.246 2.486 -0.3111 0.5218 0.1108 41027TIP3 H133144 5.090 6.288 2.411 -0.7410 0.5199 0.3473 41027TIP3 H233145 5.114 6.304 2.560 -0.8748 -0.0538 0.4303 41028TIP3 OH233146 6.885 10.233 18.880 0.1148 -0.2752 -0.7797 41028TIP3 H133147 6.978 10.250 18.890 -0.0565 0.1114 0.3159 41028TIP3 H233148 6.880 10.150 18.833 0.9821 1.1064 -3.4685 41029TIP3 OH233149 8.035 10.756 0.975 -0.2306 -0.3260 -0.1425 41029TIP3 H133150 7.953 10.726 0.936 -0.0721 0.2049 -0.8960 41029TIP3 H233151 8.022 10.746 1.069 -1.3521 0.2414 -0.2273 41030TIP3 OH233152 6.479 5.404 3.974 -0.0890 0.2903 -0.6181 41030TIP3 H133153 6.438 5.359 3.900 -1.1614 0.8599 -0.3947 41030TIP3 H233154 6.555 5.448 3.936 -0.8065 0.8392 -1.4652 41031TIP3 OH233155 9.946 7.405 22.041 0.5680 0.5248 0.1860 41031TIP3 H133156 9.906 7.349 22.108 -1.9313 0.8501 -0.9337 41031TIP3 H233157 10.032 7.428 22.077 -0.2126 -0.2544 2.7449 41032TIP3 OH233158 3.313 1.075 21.141 0.4761 0.4426 0.6616 41032TIP3 H133159 3.289 1.165 21.161 0.1962 0.2949 0.9976 41032TIP3 H233160 3.230 1.031 21.123 0.7103 0.5987 -0.9953 41033TIP3 OH233161 7.190 3.297 19.978 0.1418 -1.0253 -0.5209 41033TIP3 H133162 7.190 3.306 20.073 1.6896 -1.8456 -0.4076 41033TIP3 H233163 7.126 3.228 19.961 -0.6824 -0.3684 -0.1556 41034TIP3 OH233164 3.670 1.800 20.582 -0.4594 0.0377 0.3545 41034TIP3 H133165 3.601 1.771 20.641 0.1257 -0.2971 0.8787 41034TIP3 H233166 3.632 1.876 20.537 -0.7118 0.6463 1.5685 41035TIP3 OH233167 8.942 2.475 19.612 -0.1908 -0.1857 0.2964 41035TIP3 H133168 8.884 2.408 19.648 1.7949 -0.4083 3.4213 41035TIP3 H233169 8.921 2.554 19.662 1.4467 -0.0215 0.7726 41036TIP3 OH233170 2.858 9.169 20.323 0.1449 0.2741 -0.3344 41036TIP3 H133171 2.819 9.098 20.271 0.6068 -0.9469 0.9034 41036TIP3 H233172 2.933 9.198 20.270 0.8055 -1.1672 -0.2574 41037TIP3 OH233173 1.480 3.504 18.246 -0.1804 0.0378 -0.8948 41037TIP3 H133174 1.390 3.537 18.246 -1.9289 -4.0800 0.8944 41037TIP3 H233175 1.482 3.440 18.175 0.6310 -1.4860 0.4566 41038TIP3 OH233176 1.346 7.692 19.978 -0.5306 -0.1781 -0.1040 41038TIP3 H133177 1.336 7.672 19.885 1.2839 1.7326 -0.7916 41038TIP3 H233178 1.365 7.607 20.019 -1.0136 -0.9984 -1.5119 41039TIP3 OH233179 0.564 0.266 19.929 -0.2645 -0.4088 -0.0453 41039TIP3 H133180 0.525 0.249 20.015 0.4578 -0.2729 0.3144 41039TIP3 H233181 0.525 0.349 19.901 0.1218 -0.0311 0.5251 41040TIP3 OH233182 8.567 3.372 1.084 0.2920 0.2076 0.3613 41040TIP3 H133183 8.655 3.408 1.074 -0.1920 1.2733 -0.2226 41040TIP3 H233184 8.573 3.284 1.048 1.1041 0.3044 0.2442 41041TIP3 OH233185 0.736 3.205 19.738 0.0093 -0.4795 0.7138 41041TIP3 H133186 0.724 3.166 19.825 0.6997 -0.0115 1.0309 41041TIP3 H233187 0.687 3.148 19.679 -1.0810 -0.3842 1.5101 41042TIP3 OH233188 1.573 9.728 2.660 0.2878 -0.0246 -0.4280 41042TIP3 H133189 1.654 9.741 2.710 0.0884 -0.5678 0.0493 41042TIP3 H233190 1.567 9.633 2.648 -0.9841 -0.1250 0.7514 41043TIP3 OH233191 10.677 8.386 20.864 -0.4988 0.0734 -0.1946 41043TIP3 H133192 10.684 8.457 20.928 0.3007 0.9298 -1.2020 41043TIP3 H233193 10.680 8.429 20.779 0.6612 -1.2056 -0.8420 41044TIP3 OH233194 5.063 7.504 19.893 0.9977 0.1225 0.2635 41044TIP3 H133195 5.132 7.439 19.909 0.8839 -0.3222 -1.0169 41044TIP3 H233196 5.067 7.521 19.799 0.2729 1.1351 0.4056 41045TIP3 OH233197 1.460 10.465 20.288 0.8485 0.6654 0.0939 41045TIP3 H133198 1.529 10.488 20.351 1.0793 -3.3492 1.5913 41045TIP3 H233199 1.507 10.427 20.214 0.3540 0.3040 -0.0383 41046TIP3 OH233200 7.018 3.084 18.983 0.2839 0.3123 0.4755 41046TIP3 H133201 6.926 3.063 18.999 0.3183 0.9411 1.5559 41046TIP3 H233202 7.037 3.156 19.044 1.4285 0.3338 0.1024 41047TIP3 OH233203 1.524 10.285 19.719 0.2868 0.1842 0.0330 41047TIP3 H133204 1.486 10.222 19.780 3.4888 -2.4035 -0.3608 41047TIP3 H233205 1.589 10.332 19.770 -1.7406 3.0382 0.1972 41048TIP3 OH233206 11.390 10.033 20.035 0.3536 -0.2002 0.0042 41048TIP3 H133207 11.401 10.087 19.957 3.3757 -2.5763 -1.4611 41048TIP3 H233208 11.439 10.079 20.103 0.9918 0.0163 -0.5877 41049TIP3 OH233209 6.041 11.491 19.734 -0.6162 -0.0324 -0.0477 41049TIP3 H133210 6.051 11.460 19.825 -0.2670 0.8446 0.2252 41049TIP3 H233211 6.129 11.482 19.697 -0.1957 1.7092 0.4078 41050TIP3 OH233212 10.636 6.238 19.058 -0.1528 -0.0478 -0.0453 41050TIP3 H133213 10.691 6.166 19.088 -1.3754 -1.1818 -0.4901 41050TIP3 H233214 10.693 6.289 19.000 0.8710 -0.3414 0.6731 41051TIP3 OH233215 2.811 1.895 21.270 0.8725 0.2123 -0.4420 41051TIP3 H133216 2.829 1.828 21.204 0.6338 0.7027 -1.0180 41051TIP3 H233217 2.898 1.925 21.299 1.0007 0.8978 -1.4783 41052TIP3 OH233218 5.751 10.577 20.401 -0.3323 -0.4757 0.3223 41052TIP3 H133219 5.735 10.608 20.313 2.2331 0.9923 0.2970 41052TIP3 H233220 5.698 10.633 20.457 -1.2875 -0.8468 -0.1908 41053TIP3 OH233221 2.411 1.895 22.460 0.5037 -0.3071 -0.1981 41053TIP3 H133222 2.465 1.830 22.414 0.4082 -0.9149 0.5135 41053TIP3 H233223 2.406 1.970 22.401 2.2045 -0.2039 -0.2422 41054TIP3 OH233224 5.835 7.618 1.535 -0.3890 0.2589 -0.2774 41054TIP3 H133225 5.858 7.604 1.627 2.2493 -0.4906 -0.9624 41054TIP3 H233226 5.860 7.709 1.518 -0.9299 0.4145 -0.2530 41055TIP3 OH233227 2.797 8.199 0.769 -0.4624 -0.4983 0.7156 41055TIP3 H133228 2.845 8.119 0.746 -0.5902 -0.7515 1.2917 41055TIP3 H233229 2.830 8.222 0.856 -0.9687 -0.3565 0.8744 41056TIP3 OH233230 3.616 1.965 18.877 -0.2049 -0.1539 -0.4163 41056TIP3 H133231 3.689 1.996 18.930 -0.1667 -0.1070 -0.4958 41056TIP3 H233232 3.554 1.928 18.940 0.8114 -2.1103 -0.5093 41057TIP3 OH233233 6.457 2.115 1.116 0.0765 0.0590 -0.0217 41057TIP3 H133234 6.524 2.140 1.052 -1.4314 -0.6006 -1.9197 41057TIP3 H233235 6.467 2.021 1.125 0.5304 0.1954 1.0614 41058TIP3 OH233236 10.069 4.200 2.295 -0.1720 0.0229 0.0684 41058TIP3 H133237 10.053 4.170 2.384 0.8170 -0.5606 0.0621 41058TIP3 H233238 10.164 4.193 2.284 -0.1424 1.2056 -0.6400 41059TIP3 OH233239 10.868 7.600 20.578 -0.1004 0.4728 -0.2315 41059TIP3 H133240 10.786 7.601 20.527 -1.6629 1.0089 2.1095 41059TIP3 H233241 10.844 7.556 20.660 1.8343 1.1395 0.7492 41060TIP3 OH233242 9.910 8.619 22.262 0.3841 -0.9477 -0.1481 41060TIP3 H133243 9.948 8.636 22.176 0.1442 2.1396 0.2633 41060TIP3 H233244 9.935 8.694 22.316 -0.4342 -2.2235 2.1772 41061TIP3 OH233245 10.148 6.891 3.063 -0.0427 -0.1361 -0.1578 41061TIP3 H133246 10.199 6.917 2.986 0.5085 -0.6273 0.0303 41061TIP3 H233247 10.160 6.796 3.068 0.6544 -0.0050 1.0366 41062TIP3 OH233248 3.191 4.056 20.514 -0.5004 0.5110 0.3378 41062TIP3 H133249 3.193 4.000 20.436 1.2234 2.0582 -0.8103 41062TIP3 H233250 3.232 4.004 20.582 -0.9497 -0.4401 -0.1010 41063TIP3 OH233251 8.601 5.820 2.453 -0.7819 0.6072 -0.0589 41063TIP3 H133252 8.685 5.858 2.480 -0.2579 -0.6353 0.1257 41063TIP3 H233253 8.600 5.831 2.358 -0.3961 0.6107 -0.0661 41064TIP3 OH233254 8.159 6.257 22.362 0.2888 -0.4111 0.9651 41064TIP3 H133255 8.170 6.164 22.340 1.3922 -0.3647 1.2684 41064TIP3 H233256 8.248 6.292 22.363 0.2012 -0.0095 3.6157 41065TIP3 OH233257 10.126 4.885 22.090 0.0131 -0.0291 0.4110 41065TIP3 H133258 10.114 4.937 22.170 0.6268 3.1986 -1.3952 41065TIP3 H233259 10.210 4.915 22.055 -0.3984 -1.0645 -1.6019 41066TIP3 OH233260 6.228 11.008 20.521 0.5231 0.0254 0.0274 41066TIP3 H133261 6.165 11.037 20.587 0.7150 -0.0176 0.2300 41066TIP3 H233262 6.175 10.978 20.448 0.2888 -1.0095 0.6126 41067TIP3 OH233263 9.756 9.508 21.824 0.6569 0.1752 -0.0278 41067TIP3 H133264 9.797 9.427 21.792 -0.1439 -0.3873 0.3209 41067TIP3 H233265 9.789 9.576 21.766 0.7443 -0.5203 -0.8153 41068TIP3 OH233266 5.440 11.495 20.950 0.2192 0.2638 -0.0262 41068TIP3 H133267 5.460 11.561 21.017 -0.0544 0.2964 0.0241 41068TIP3 H233268 5.395 11.426 20.998 -1.6817 1.1180 -0.4779 41069TIP3 OH233269 9.247 6.964 20.296 0.2049 0.4631 0.3972 41069TIP3 H133270 9.331 6.996 20.329 0.1054 0.2585 0.8551 41069TIP3 H233271 9.247 6.988 20.204 1.6012 -1.2459 -0.1014 41070TIP3 OH233272 10.844 1.580 1.449 -0.1924 -0.2677 -0.3526 41070TIP3 H133273 10.857 1.496 1.406 2.6315 0.3399 -0.9241 41070TIP3 H233274 10.908 1.581 1.521 -1.0314 0.8924 0.4204 41071TIP3 OH233275 10.522 1.010 0.404 0.0818 0.8653 0.2585 41071TIP3 H133276 10.534 0.973 0.491 -0.8936 0.3598 0.1976 41071TIP3 H233277 10.510 0.934 0.347 1.5641 1.1544 -0.4792 41072TIP3 OH233278 7.736 7.251 0.391 0.2728 0.5305 -0.5368 41072TIP3 H133279 7.822 7.222 0.362 1.2121 0.4909 2.0189 41072TIP3 H233280 7.754 7.305 0.468 -1.9378 1.4539 -0.5921 41073TIP3 OH233281 10.170 3.741 2.112 0.0490 0.2708 0.0041 41073TIP3 H133282 10.103 3.808 2.125 -0.0582 0.5379 -1.6658 41073TIP3 H233283 10.142 3.668 2.167 -0.5157 1.1152 0.8788 41074TIP3 OH233284 5.855 0.704 21.493 0.3233 -0.1678 0.0210 41074TIP3 H133285 5.760 0.691 21.495 0.5639 -2.9061 3.5338 41074TIP3 H233286 5.875 0.746 21.577 2.2641 -0.1770 -0.3923 41075TIP3 OH233287 2.433 8.553 21.591 0.1251 -0.3914 -0.1117 41075TIP3 H133288 2.419 8.602 21.510 0.4291 -1.9504 -1.1548 41075TIP3 H233289 2.397 8.609 21.659 0.2230 1.1488 -1.2642 41076TIP3 OH233290 1.347 6.494 18.774 0.3279 0.1363 0.4639 41076TIP3 H133291 1.385 6.573 18.812 1.7615 -0.4800 0.3827 41076TIP3 H233292 1.381 6.491 18.684 -0.8532 0.1532 -0.0092 41077TIP3 OH233293 7.267 5.030 2.245 -0.0733 0.0165 0.0798 41077TIP3 H133294 7.263 4.957 2.183 3.7832 -1.2603 1.0009 41077TIP3 H233295 7.236 4.994 2.328 1.2617 -0.4981 0.3910 41078TIP3 OH233296 9.822 6.886 19.961 -1.0110 -0.7565 -0.7145 41078TIP3 H133297 9.819 6.974 19.999 -1.7504 -0.8365 -0.5643 41078TIP3 H233298 9.759 6.889 19.889 -2.6896 -1.7587 0.6354 41079TIP3 OH233299 3.663 8.433 19.226 -0.1485 -0.0652 -0.4936 41079TIP3 H133300 3.674 8.368 19.156 0.8385 1.3406 -1.7006 41079TIP3 H233301 3.609 8.501 19.188 -0.6189 0.1659 0.5436 41080TIP3 OH233302 2.189 2.205 2.370 0.3903 0.1083 -0.2647 41080TIP3 H133303 2.257 2.138 2.373 -0.8902 -1.2205 0.5735 41080TIP3 H233304 2.212 2.259 2.294 2.0292 -0.6502 -0.3545 41081TIP3 OH233305 1.045 10.838 18.865 -0.2683 0.4228 -0.0504 41081TIP3 H133306 0.973 10.774 18.865 0.5516 -0.5167 -0.1121 41081TIP3 H233307 1.004 10.920 18.839 -1.0735 -0.3769 -1.3858 41082TIP3 OH233308 8.662 9.521 20.314 -0.6810 -0.1940 -0.0200 41082TIP3 H133309 8.665 9.437 20.268 -0.7685 -0.7375 0.9273 41082TIP3 H233310 8.710 9.505 20.395 -0.1387 0.8679 -0.1186 41083TIP3 OH233311 4.912 3.930 21.264 -0.9808 -0.4008 0.8889 41083TIP3 H133312 4.983 3.898 21.319 -0.8720 -0.8123 0.5203 41083TIP3 H233313 4.867 3.850 21.236 -1.4700 -0.1533 0.9644 41084TIP3 OH233314 7.814 0.452 3.385 -1.0953 -0.4879 -0.4995 41084TIP3 H133315 7.827 0.368 3.343 -2.3487 -0.9883 0.0401 41084TIP3 H233316 7.825 0.517 3.315 -0.8326 -1.1434 -1.0707 41085TIP3 OH233317 0.528 9.619 1.219 0.4004 0.4782 0.7266 41085TIP3 H133318 0.510 9.526 1.206 0.9586 0.6832 -2.0627 41085TIP3 H233319 0.441 9.658 1.232 -0.1434 -0.1223 -0.8158 41086TIP3 OH233320 10.651 3.194 20.467 0.0335 0.2836 0.1174 41086TIP3 H133321 10.654 3.131 20.539 1.7053 0.8971 0.6297 41086TIP3 H233322 10.574 3.247 20.485 -0.3951 -0.4915 0.6461 41087TIP3 OH233323 4.516 5.332 2.491 -0.3807 -0.3272 -0.6767 41087TIP3 H133324 4.476 5.377 2.566 -0.1340 -0.5986 -0.3765 41087TIP3 H233325 4.497 5.388 2.416 0.9406 0.9049 -0.1475 41088TIP3 OH233326 0.501 2.665 20.986 -0.1497 0.4353 0.2978 41088TIP3 H133327 0.560 2.643 21.058 1.1830 0.7851 -0.6481 41088TIP3 H233328 0.436 2.594 20.986 0.8177 -0.4892 0.7768 41089TIP3 OH233329 8.675 11.136 3.084 0.0614 -0.5317 0.5043 41089TIP3 H133330 8.740 11.102 3.146 1.1186 0.0024 -0.2967 41089TIP3 H233331 8.723 11.149 3.003 -0.3818 2.4455 0.6115 41090TIP3 OH233332 3.008 8.722 19.179 0.0333 0.2316 -0.3308 41090TIP3 H133333 2.952 8.695 19.251 -1.1479 1.3181 -0.8015 41090TIP3 H233334 2.948 8.734 19.105 1.0760 0.1295 -1.2216 41091TIP3 OH233335 9.426 8.872 18.899 0.2445 0.1045 -0.6767 41091TIP3 H133336 9.392 8.810 18.834 -0.9130 -0.4951 0.4420 41091TIP3 H233337 9.520 8.860 18.897 0.1087 -1.0171 -1.1412 41092TIP3 OH233338 5.846 5.171 2.066 0.2252 0.3277 0.4917 41092TIP3 H133339 5.875 5.184 1.976 0.7661 -1.5785 0.3468 41092TIP3 H233340 5.762 5.127 2.058 0.8651 -1.0246 0.8735 41093TIP3 OH233341 11.410 7.977 3.165 0.2903 0.6646 -0.3922 41093TIP3 H133342 11.487 7.927 3.139 -1.4508 -1.5822 -1.5152 41093TIP3 H233343 11.446 8.056 3.206 3.2083 -1.2738 1.1602 41094TIP3 OH233344 9.783 6.608 22.307 0.0168 0.0377 0.0997 41094TIP3 H133345 9.841 6.571 22.241 0.3923 -0.8141 0.8830 41094TIP3 H233346 9.837 6.672 22.353 0.0703 -0.0993 0.2321 41095TIP3 OH233347 2.781 6.712 20.423 0.1353 0.0404 0.0585 41095TIP3 H133348 2.847 6.658 20.379 0.3437 0.8451 -0.6340 41095TIP3 H233349 2.830 6.788 20.455 -0.2985 0.2037 0.3424 41096TIP3 OH233350 10.594 6.648 2.510 0.1835 0.4167 -0.6207 41096TIP3 H133351 10.619 6.626 2.599 -2.0720 0.0540 -0.0083 41096TIP3 H233352 10.655 6.717 2.484 -0.3816 2.0030 1.9591 41097TIP3 OH233353 0.477 7.941 21.985 0.3245 0.2236 -0.5380 41097TIP3 H133354 0.411 7.977 22.044 -0.7516 -1.1056 -0.8891 41097TIP3 H233355 0.508 8.016 21.934 -0.1927 1.0303 0.3204 41098TIP3 OH233356 2.864 1.152 21.012 -0.0885 0.2498 -0.4661 41098TIP3 H133357 2.822 1.113 21.089 0.7783 0.3916 0.0888 41098TIP3 H233358 2.866 1.081 20.948 1.7052 -0.7693 0.6175 41099TIP3 OH233359 1.686 10.553 21.303 0.3139 -0.0479 0.1418 41099TIP3 H133360 1.643 10.528 21.385 -0.6478 0.3326 -0.2273 41099TIP3 H233361 1.710 10.469 21.263 2.3586 -0.2288 1.5684 41100TIP3 OH233362 8.408 3.454 21.686 -0.0101 0.2487 0.5077 41100TIP3 H133363 8.409 3.418 21.775 -2.9670 -0.9082 0.1742 41100TIP3 H233364 8.345 3.527 21.691 0.3659 0.6558 -0.4960 41101TIP3 OH233365 8.000 5.442 0.466 0.1488 -0.3953 -0.0758 41101TIP3 H133366 7.934 5.438 0.398 0.8547 -0.7967 -0.7503 41101TIP3 H233367 7.964 5.389 0.538 0.3725 -1.8832 -1.0121 41102TIP3 OH233368 10.350 3.627 1.447 0.5944 0.7986 -0.3021 41102TIP3 H133369 10.331 3.697 1.509 -3.3460 1.5196 -2.0161 41102TIP3 H233370 10.354 3.547 1.500 0.2479 1.7106 1.1444 41103TIP3 OH233371 7.207 8.811 3.717 -0.0876 0.6575 0.0890 41103TIP3 H133372 7.276 8.827 3.653 0.5848 0.6243 0.7916 41103TIP3 H233373 7.203 8.715 3.723 -0.5125 0.6490 -0.2814 41104TIP3 OH233374 6.402 5.038 3.405 0.1775 -0.2895 -0.0662 41104TIP3 H133375 6.316 5.055 3.366 -1.1454 -1.2245 2.2609 41104TIP3 H233376 6.433 4.959 3.361 -0.4827 -0.3594 -0.4144 41105TIP3 OH233377 9.629 1.297 3.340 0.4262 -0.4486 -0.3956 41105TIP3 H133378 9.614 1.345 3.421 1.3598 -2.0325 0.7886 41105TIP3 H233379 9.548 1.248 3.326 -0.3983 1.1332 -1.4225 41106TIP3 OH233380 6.466 6.020 4.765 0.5202 0.1042 -0.3762 41106TIP3 H133381 6.534 6.074 4.805 0.6538 0.7673 -1.4357 41106TIP3 H233382 6.484 6.026 4.671 -0.1362 -0.9006 -0.5791 41107TIP3 OH233383 9.301 8.245 20.455 -0.3599 0.1406 -0.3575 41107TIP3 H133384 9.299 8.320 20.396 2.7626 0.1744 -0.5781 41107TIP3 H233385 9.313 8.169 20.397 -0.1687 -0.1522 0.0619 41108TIP3 OH233386 4.557 8.939 20.837 0.0652 -0.2893 0.0295 41108TIP3 H133387 4.550 9.003 20.909 1.7385 -1.0969 0.9750 41108TIP3 H233388 4.597 8.989 20.766 0.9685 -0.1307 0.6188 41109TIP3 OH233389 10.784 3.784 20.622 -0.1842 0.3651 -0.1832 41109TIP3 H133390 10.844 3.791 20.549 -0.7546 -0.3593 -0.7357 41109TIP3 H233391 10.827 3.831 20.694 0.1302 1.5465 -1.1270 41110TIP3 OH233392 0.306 9.240 21.215 -0.8205 -0.1090 -0.2315 41110TIP3 H133393 0.310 9.257 21.309 -1.0515 0.4517 -0.3182 41110TIP3 H233394 0.223 9.278 21.187 0.4456 2.2518 -1.1310 41111TIP3 OH233395 7.211 3.645 3.022 0.3384 0.5797 0.0921 41111TIP3 H133396 7.210 3.711 3.092 -0.6305 0.7283 -0.0442 41111TIP3 H233397 7.216 3.561 3.068 -2.6330 0.5291 0.5254 41112TIP3 OH233398 10.569 0.466 20.571 -0.3405 -0.4820 0.4367 41112TIP3 H133399 10.639 0.460 20.506 -1.0904 0.4672 -0.4899 41112TIP3 H233400 10.613 0.494 20.652 0.0949 2.4512 -0.6900 41113TIP3 OH233401 10.425 2.146 21.873 -0.1273 -0.0778 0.1589 41113TIP3 H133402 10.343 2.156 21.922 0.5522 0.5225 1.2115 41113TIP3 H233403 10.492 2.181 21.931 0.7652 0.3216 -1.0723 41114TIP3 OH233404 2.992 10.026 1.069 -0.4213 0.5794 -0.3798 41114TIP3 H133405 2.959 10.110 1.038 -0.9360 -0.0506 -1.6065 41114TIP3 H233406 2.958 9.962 1.006 0.8013 -0.4248 -0.0698 41115TIP3 OH233407 7.972 3.033 20.002 0.2345 0.1820 -0.7310 41115TIP3 H133408 7.928 3.095 20.060 -0.4919 -2.6989 2.1193 41115TIP3 H233409 8.048 3.002 20.052 -0.4320 -2.4614 -1.1855 41116TIP3 OH233410 2.988 5.660 19.306 -0.3354 0.3838 -0.0011 41116TIP3 H133411 2.959 5.685 19.394 1.4622 -0.3243 0.8517 41116TIP3 H233412 2.986 5.564 19.307 -2.3213 0.3500 -1.5039 41117TIP3 OH233413 2.910 3.615 20.153 0.0905 0.2406 0.6317 41117TIP3 H133414 2.879 3.524 20.147 2.0864 -0.5009 0.8340 41117TIP3 H233415 2.830 3.667 20.161 -1.0564 -1.6963 2.9717 41118TIP3 OH233416 6.463 1.970 20.582 0.0220 -0.2690 -0.3038 41118TIP3 H133417 6.494 1.930 20.501 -1.5697 0.4202 -1.2999 41118TIP3 H233418 6.515 2.049 20.592 1.6102 -1.3543 0.4661 41119TIP3 OH233419 8.572 4.704 20.326 0.5172 0.7826 0.5077 41119TIP3 H133420 8.531 4.699 20.239 0.7755 -0.5918 0.4396 41119TIP3 H233421 8.633 4.777 20.319 -0.4364 1.5523 -0.0373 41120TIP3 OH233422 11.096 6.476 0.280 1.0523 -0.2896 -0.6069 41120TIP3 H133423 11.018 6.520 0.314 1.1968 0.3662 -1.0954 41120TIP3 H233424 11.066 6.388 0.258 1.0159 -0.8513 1.4523 41121TIP3 OH233425 5.119 9.547 3.156 -0.1966 0.1851 0.2530 41121TIP3 H133426 5.053 9.617 3.151 1.3824 1.6572 -2.2064 41121TIP3 H233427 5.202 9.593 3.165 0.7492 -1.4879 0.4582 41122TIP3 OH233428 11.575 1.680 18.603 -0.2489 -0.4016 0.4186 41122TIP3 H133429 11.488 1.642 18.592 -0.2052 -1.2968 2.5790 41122TIP3 H233430 11.620 1.662 18.521 -1.6149 -1.2677 -0.1731 41123TIP3 OH233431 3.828 5.796 18.391 -1.0273 -0.5649 -0.2914 41123TIP3 H133432 3.791 5.862 18.450 -0.3772 -0.0691 -0.4299 41123TIP3 H233433 3.793 5.713 18.424 -0.6479 -0.3003 0.8282 41124TIP3 OH233434 10.466 5.259 1.280 -0.1685 -0.6074 0.0462 41124TIP3 H133435 10.507 5.187 1.232 -2.0867 -2.1303 0.5732 41124TIP3 H233436 10.539 5.315 1.307 1.8675 -4.1680 2.7039 41125TIP3 OH233437 8.012 9.635 19.521 0.0208 -0.3021 -0.1945 41125TIP3 H133438 7.970 9.576 19.584 1.4533 -0.3338 0.7656 41125TIP3 H233439 8.089 9.586 19.491 0.8844 0.8222 0.1425 41126TIP3 OH233440 5.342 2.679 3.948 0.0476 -0.0962 -0.4352 41126TIP3 H133441 5.383 2.725 3.874 0.6703 -0.6251 -0.4288 41126TIP3 H233442 5.406 2.685 4.018 0.0791 -0.8769 -0.3984 41127TIP3 OH233443 4.477 7.643 19.607 -0.0272 -0.4206 0.7341 41127TIP3 H133444 4.401 7.660 19.661 0.2975 -1.6396 1.6084 41127TIP3 H233445 4.529 7.723 19.611 -1.5169 0.6491 -0.3660 41128TIP3 OH233446 2.720 5.903 0.817 0.1415 -0.3858 0.5221 41128TIP3 H133447 2.746 5.877 0.728 -1.3743 -1.2643 0.3094 41128TIP3 H233448 2.661 5.833 0.846 -2.7101 1.8893 0.6235 41129TIP3 OH233449 8.387 6.611 0.870 -0.0758 -0.5113 -0.0965 41129TIP3 H133450 8.427 6.554 0.804 -2.2085 -1.8544 -0.3388 41129TIP3 H233451 8.396 6.699 0.834 1.1068 -0.9462 -0.9213 41130TIP3 OH233452 6.903 5.411 1.147 -0.3780 0.7140 0.4998 41130TIP3 H133453 6.968 5.398 1.078 -2.1123 1.3395 -1.3303 41130TIP3 H233454 6.854 5.329 1.151 0.5528 0.1806 1.9920 41131TIP3 OH233455 9.251 9.724 20.121 0.4221 0.5262 0.2762 41131TIP3 H133456 9.228 9.809 20.084 0.1557 -0.1084 -1.0746 41131TIP3 H233457 9.168 9.685 20.146 0.5768 0.8196 1.2721 41132TIP3 OH233458 2.558 9.528 0.146 0.4471 -0.2489 -0.8145 41132TIP3 H133459 2.615 9.535 0.069 -0.4129 -1.7007 -1.6521 41132TIP3 H233460 2.474 9.564 0.117 -1.0419 -4.0938 -1.9514 41133TIP3 OH233461 4.927 0.700 21.561 -0.0743 0.1243 0.2373 41133TIP3 H133462 4.856 0.718 21.498 -0.3475 1.0279 0.7881 41133TIP3 H233463 4.930 0.778 21.616 -0.5391 -1.0767 2.0167 41134TIP3 OH233464 10.277 7.084 19.700 -0.2281 0.2893 -0.1771 41134TIP3 H133465 10.228 7.095 19.781 0.9967 1.6282 0.4417 41134TIP3 H233466 10.273 7.170 19.657 -0.3296 -0.2216 -1.2292 41135TIP3 OH233467 5.572 9.704 21.764 0.0310 0.1806 0.1917 41135TIP3 H133468 5.498 9.661 21.807 -0.1688 -0.2670 -0.5676 41135TIP3 H233469 5.554 9.798 21.773 -1.1289 0.0822 -0.7668 41136TIP3 OH233470 9.992 3.369 1.760 0.6335 -0.2293 0.3186 41136TIP3 H133471 10.042 3.444 1.728 1.4107 0.5002 2.9980 41136TIP3 H233472 10.013 3.299 1.698 2.6782 0.8357 -0.2906 41137TIP3 OH233473 6.056 1.274 21.779 0.5700 -0.0470 -0.0226 41137TIP3 H133474 6.092 1.191 21.811 1.1417 -0.7572 -2.3217 41137TIP3 H233475 6.115 1.300 21.708 0.2342 2.2110 0.4460 41138TIP3 OH233476 9.327 11.024 2.373 0.3175 -0.3026 -0.0243 41138TIP3 H133477 9.273 11.063 2.304 -0.4960 -1.6919 -0.2037 41138TIP3 H233478 9.309 11.077 2.450 0.3035 0.5234 -0.5828 41139TIP3 OH233479 4.184 9.663 19.767 0.0124 -0.0290 -0.4848 41139TIP3 H133480 4.121 9.635 19.834 0.4004 -0.2359 -0.2017 41139TIP3 H233481 4.262 9.687 19.816 0.1125 0.3572 -0.8241 41140TIP3 OH233482 10.793 8.952 20.180 0.3377 -0.1627 0.0454 41140TIP3 H133483 10.706 8.915 20.166 0.9616 -1.3893 -0.7452 41140TIP3 H233484 10.786 9.043 20.149 -0.7433 -0.1352 0.3422 41141TIP3 OH233485 3.021 10.475 21.196 0.3563 0.0497 0.0657 41141TIP3 H133486 2.945 10.478 21.254 0.6278 1.4073 0.3779 41141TIP3 H233487 2.992 10.424 21.120 -0.1193 -1.4533 1.2015 41142TIP3 OH233488 1.409 4.446 20.879 0.3060 -0.2518 0.0547 41142TIP3 H133489 1.445 4.365 20.915 0.1535 -0.4650 -0.2738 41142TIP3 H233490 1.480 4.482 20.826 0.4016 -0.1263 0.2655 41143TIP3 OH233491 5.029 2.946 21.307 0.3836 0.0122 0.2491 41143TIP3 H133492 5.010 3.005 21.381 0.6016 0.5149 -0.0901 41143TIP3 H233493 5.105 2.896 21.336 0.9898 0.8015 0.0367 41144TIP3 OH233494 0.808 1.548 20.314 -0.1242 0.5119 -0.2109 41144TIP3 H133495 0.877 1.517 20.371 -1.6765 1.2829 2.2463 41144TIP3 H233496 0.729 1.503 20.345 -0.9499 0.4938 -2.1911 41145TIP3 OH233497 6.659 4.039 0.875 0.3291 -0.2363 -0.5063 41145TIP3 H133498 6.577 3.991 0.879 0.3688 -0.4470 -1.7834 41145TIP3 H233499 6.633 4.131 0.867 0.2543 -0.0328 1.4962 41146TIP3 OH233500 1.065 4.672 21.989 -0.3294 0.3258 -0.0771 41146TIP3 H133501 1.069 4.629 22.074 0.8395 1.7244 0.5991 41146TIP3 H233502 1.141 4.638 21.942 -1.3529 -0.9886 -0.8919 41147TIP3 OH233503 7.610 10.450 21.073 0.5439 0.1894 0.3303 41147TIP3 H133504 7.514 10.447 21.074 0.5360 -1.3979 -1.4435 41147TIP3 H233505 7.637 10.385 21.138 0.4214 0.0875 0.2774 41148TIP3 OH233506 0.625 7.783 21.237 0.0907 -0.2530 -0.9974 41148TIP3 H133507 0.556 7.717 21.249 -1.0073 0.8899 -0.9078 41148TIP3 H233508 0.594 7.859 21.285 2.1901 -0.2180 0.4544 41149TIP3 OH233509 3.925 0.071 19.775 0.3325 0.5751 0.2259 41149TIP3 H133510 3.831 0.060 19.787 0.3360 0.6349 0.3050 41149TIP3 H233511 3.934 0.131 19.701 0.3167 -1.0218 -1.1395 41150TIP3 OH233512 9.952 9.373 19.631 -0.1196 -0.0154 0.5334 41150TIP3 H133513 10.048 9.375 19.632 -0.0619 -0.0102 -1.3696 41150TIP3 H233514 9.928 9.417 19.549 -1.7334 -0.5098 0.7085 41151TIP3 OH233515 9.196 7.373 1.714 0.5659 0.1123 0.0633 41151TIP3 H133516 9.195 7.448 1.655 1.4897 -0.4291 -0.6628 41151TIP3 H233517 9.220 7.299 1.659 -1.6295 -1.0008 0.4922 41152TIP3 OH233518 2.052 1.496 20.245 0.0353 -0.2589 0.5081 41152TIP3 H133519 2.054 1.426 20.310 0.0042 -0.3960 0.3641 41152TIP3 H233520 1.963 1.530 20.249 -1.2462 -2.8132 -2.1173 41153TIP3 OH233521 7.203 1.111 2.802 -0.1330 0.2989 -0.2536 41153TIP3 H133522 7.170 1.026 2.831 1.2780 -0.0182 0.5572 41153TIP3 H233523 7.276 1.090 2.744 -0.5651 0.9732 -1.0698 41154TIP3 OH233524 2.810 9.244 0.658 -0.0798 0.4197 -0.2911 41154TIP3 H133525 2.898 9.270 0.630 2.0167 -1.2964 3.7781 41154TIP3 H233526 2.777 9.320 0.706 -0.4483 0.7571 -1.0727 41155TIP3 OH233527 9.668 7.071 21.089 0.1554 0.1043 0.4885 41155TIP3 H133528 9.591 7.113 21.052 -0.4428 -0.0143 1.5653 41155TIP3 H233529 9.640 7.041 21.176 1.7010 1.0158 1.3534 41156TIP3 OH233530 2.506 2.502 18.993 0.0860 -0.1707 -0.0400 41156TIP3 H133531 2.466 2.430 19.043 -0.3004 -0.5756 -0.9060 41156TIP3 H233532 2.578 2.460 18.945 0.1021 0.0911 -0.2449 41157TIP3 OH233533 1.460 4.937 19.073 0.5563 0.5580 -0.6013 41157TIP3 H133534 1.385 4.902 19.025 -0.0946 -1.1192 1.5047 41157TIP3 H233535 1.422 4.996 19.138 1.2439 1.1366 -0.7097 41158TIP3 OH233536 0.907 6.288 21.059 0.2391 0.3489 0.2875 41158TIP3 H133537 0.845 6.274 21.130 0.4218 -1.4127 0.1358 41158TIP3 H233538 0.891 6.217 20.998 2.6249 -0.4153 0.4273 41159TIP3 OH233539 2.582 8.490 21.187 -0.4257 0.3432 -0.3314 41159TIP3 H133540 2.596 8.476 21.094 1.7375 -0.0896 0.0101 41159TIP3 H233541 2.489 8.472 21.200 -0.8175 0.6293 -2.4160 41160TIP3 OH233542 8.052 6.677 2.539 -0.2146 0.4155 -0.9078 41160TIP3 H133543 8.118 6.611 2.561 -1.1991 0.3843 2.6828 41160TIP3 H233544 8.099 6.744 2.491 1.7625 -0.9505 -0.9917 41161TIP3 OH233545 1.668 7.327 20.538 -0.0514 0.1870 -0.5789 41161TIP3 H133546 1.714 7.255 20.582 -0.7972 -0.5318 -0.9409 41161TIP3 H233547 1.613 7.365 20.607 -2.0751 -1.6533 -1.0531 41162TIP3 OH233548 2.814 7.140 19.682 0.3354 0.1551 -0.2938 41162TIP3 H133549 2.786 7.232 19.688 1.3684 0.4032 2.1590 41162TIP3 H233550 2.906 7.142 19.709 -0.1937 -1.8024 2.0661 41163TIP3 OH233551 3.874 9.382 1.508 0.1243 0.5654 0.5008 41163TIP3 H133552 3.843 9.471 1.492 0.8337 0.7839 0.2762 41163TIP3 H233553 3.795 9.330 1.519 -0.3132 1.0996 -0.0637 41164TIP3 OH233554 8.866 1.624 20.625 -0.6633 0.4030 -0.1870 41164TIP3 H133555 8.889 1.698 20.681 0.3931 -0.1212 0.1027 41164TIP3 H233556 8.891 1.651 20.537 2.0354 -0.4636 0.2203 41165TIP3 OH233557 1.206 0.832 1.924 -0.0151 0.0530 -0.0851 41165TIP3 H133558 1.134 0.856 1.865 -1.2634 -0.1569 1.3095 41165TIP3 H233559 1.168 0.838 2.012 0.8486 -2.7437 0.5614 41166TIP3 OH233560 10.426 10.477 3.759 0.2528 0.4501 -0.1334 41166TIP3 H133561 10.379 10.406 3.804 -0.4978 0.7022 -0.4960 41166TIP3 H233562 10.507 10.487 3.808 2.0497 -2.9542 -1.9974 41167TIP3 OH233563 6.978 10.753 19.354 -0.1991 -0.7399 -0.8935 41167TIP3 H133564 7.024 10.670 19.348 -0.7753 -1.0849 -0.6652 41167TIP3 H233565 7.047 10.819 19.358 0.2750 -1.2742 -0.0050 41168TIP3 OH233566 3.220 9.134 3.033 -0.2873 -0.3306 0.3793 41168TIP3 H133567 3.223 9.228 3.018 0.6107 -0.6438 -1.8298 41168TIP3 H233568 3.131 9.108 3.006 0.0309 -0.3312 -0.7106 41169TIP3 OH233569 1.650 1.187 0.629 -0.2098 -0.3340 0.4710 41169TIP3 H133570 1.670 1.177 0.535 2.1864 2.5208 0.5119 41169TIP3 H233571 1.597 1.267 0.633 0.4445 0.0617 1.5785 41170TIP3 OH233572 3.960 2.820 21.257 0.0659 -0.8183 0.2837 41170TIP3 H133573 3.978 2.780 21.172 -1.1484 -1.0463 0.1187 41170TIP3 H233574 3.866 2.811 21.268 -0.0329 0.6594 0.9219 41171TIP3 OH233575 4.506 3.806 0.361 -0.0882 0.0831 0.8095 41171TIP3 H133576 4.450 3.730 0.374 0.2909 -0.4265 -0.4146 41171TIP3 H233577 4.469 3.851 0.285 1.1771 -0.3169 -0.0915 41172TIP3 OH233578 5.061 2.782 21.897 -0.3551 0.2898 0.0094 41172TIP3 H133579 5.096 2.818 21.978 0.9249 0.4732 -0.6027 41172TIP3 H233580 4.976 2.745 21.922 -0.9391 2.1656 1.0011 41173TIP3 OH233581 7.093 0.910 19.381 0.4468 0.6230 -0.1108 41173TIP3 H133582 7.037 0.877 19.451 1.2456 1.5226 0.9997 41173TIP3 H233583 7.076 0.852 19.307 -0.6911 -0.1371 0.7097 41174TIP3 OH233584 0.513 10.423 19.891 0.2514 -0.1519 0.1002 41174TIP3 H133585 0.452 10.473 19.838 0.8067 -0.4058 -0.7958 41174TIP3 H233586 0.458 10.379 19.956 -0.4706 -0.1107 -0.4730 41175TIP3 OH233587 2.163 1.710 19.489 0.5259 0.4668 0.1262 41175TIP3 H133588 2.112 1.789 19.507 -0.4858 -0.2236 0.3434 41175TIP3 H233589 2.218 1.699 19.567 -2.0614 -1.1179 1.9058 41176TIP3 OH233590 5.469 4.390 21.333 0.3052 -0.1965 -0.0489 41176TIP3 H133591 5.379 4.400 21.302 0.1108 0.8840 0.7939 41176TIP3 H233592 5.465 4.315 21.392 -0.1890 0.1800 0.4206 41177TIP3 OH233593 3.285 6.501 21.041 0.3478 0.1695 0.1688 41177TIP3 H133594 3.208 6.557 21.049 -0.3363 -0.6540 -0.4373 41177TIP3 H233595 3.252 6.412 21.056 1.4817 -0.0542 1.4598 41178TIP3 OH233596 8.511 6.436 0.688 0.0062 0.6732 -0.6738 41178TIP3 H133597 8.515 6.427 0.593 2.2621 1.3361 -0.6945 41178TIP3 H233598 8.500 6.347 0.720 -2.1777 0.5499 -1.5298 41179TIP3 OH233599 1.429 8.911 2.433 0.2782 0.0548 0.2283 41179TIP3 H133600 1.356 8.971 2.442 0.1587 -0.2314 1.2388 41179TIP3 H233601 1.389 8.826 2.415 0.4710 0.4031 -2.1570 41180TIP3 OH233602 8.555 6.244 22.094 0.0600 0.1113 -0.5379 41180TIP3 H133603 8.611 6.288 22.029 0.3481 -0.4312 -0.6636 41180TIP3 H233604 8.548 6.154 22.062 -0.0130 -0.0926 0.0485 41181TIP3 OH233605 2.349 8.074 3.617 0.2172 -0.0793 0.2348 41181TIP3 H133606 2.322 8.056 3.707 0.9928 0.8807 0.6779 41181TIP3 H233607 2.428 8.128 3.626 -0.5534 1.3464 -0.9909 41182TIP3 OH233608 0.708 6.082 18.220 0.1758 0.0697 -0.2698 41182TIP3 H133609 0.654 6.102 18.144 -1.8291 -2.2337 0.4285 41182TIP3 H233610 0.654 6.025 18.275 2.2512 0.0442 1.9517 41183TIP3 OH233611 2.286 1.830 3.746 -0.6439 -0.1000 1.0615 41183TIP3 H133612 2.344 1.905 3.758 0.1556 -0.4629 -0.4007 41183TIP3 H233613 2.344 1.758 3.723 -1.6449 -0.5117 -0.2787 41184TIP3 OH233614 11.163 9.987 3.383 -0.2014 0.1076 -0.1706 41184TIP3 H133615 11.177 9.900 3.419 -0.7494 -0.3175 -0.9643 41184TIP3 H233616 11.200 10.046 3.449 2.2029 -0.7918 -0.6166 41185TIP3 OH233617 7.794 7.551 20.901 -0.0851 0.1301 -0.5098 41185TIP3 H133618 7.784 7.501 20.982 1.7484 -1.2314 -1.0753 41185TIP3 H233619 7.708 7.545 20.859 -1.0680 0.8470 1.2711 41186TIP3 OH233620 9.541 7.814 21.998 -0.7607 0.0884 0.0813 41186TIP3 H133621 9.633 7.799 21.976 -1.0198 1.0354 -1.8418 41186TIP3 H233622 9.540 7.899 22.042 -0.5378 -0.7454 1.7942 41187TIP3 OH233623 7.388 4.540 20.897 -0.0829 0.3236 0.3080 41187TIP3 H133624 7.387 4.600 20.972 0.4379 1.6564 -0.7134 41187TIP3 H233625 7.425 4.591 20.825 -0.7856 -0.8404 -0.9403 41188TIP3 OH233626 5.043 7.931 1.729 0.1000 0.4526 -0.0960 41188TIP3 H133627 4.980 7.919 1.658 1.0720 0.9477 -1.0679 41188TIP3 H233628 4.989 7.957 1.804 -0.9858 -0.4183 -0.5342 41189TIP3 OH233629 6.446 5.350 2.051 0.1363 0.1127 0.1553 41189TIP3 H133630 6.378 5.306 2.000 0.2283 -0.0774 0.1941 41189TIP3 H233631 6.403 5.427 2.088 0.0012 0.1110 0.0027 41190TIP3 OH233632 9.473 9.327 1.032 0.2401 -0.1982 0.1944 41190TIP3 H133633 9.480 9.360 1.122 0.9586 -0.2856 0.1808 41190TIP3 H233634 9.528 9.386 0.981 -0.3145 -0.0396 -0.2288 41191TIP3 OH233635 0.643 0.841 0.051 -0.0183 -0.3488 -0.2696 41191TIP3 H133636 0.570 0.827 0.111 -1.1167 0.2005 -1.4310 41191TIP3 H233637 0.641 0.767 -0.009 0.7197 -0.5994 -0.0052 41192TIP3 OH233638 7.244 2.381 22.151 -0.7886 0.1718 -0.5031 41192TIP3 H133639 7.236 2.391 22.246 2.6617 0.8328 -0.1566 41192TIP3 H233640 7.191 2.452 22.115 -3.0821 -0.7639 0.7936 41193TIP3 OH233641 10.143 2.394 21.783 0.0236 0.0410 -0.3583 41193TIP3 H133642 10.168 2.321 21.727 1.0511 -1.0497 1.4095 41193TIP3 H233643 10.063 2.365 21.826 -0.9700 1.0223 -1.4630 41194TIP3 OH233644 4.648 4.269 22.208 0.3774 0.1728 -0.3769 41194TIP3 H133645 4.708 4.250 22.280 0.7960 -0.8962 -0.9873 41194TIP3 H233646 4.689 4.342 22.162 1.0018 -0.2712 -0.5357 41195TIP3 OH233647 4.652 9.457 20.119 0.0788 0.0694 -0.0035 41195TIP3 H133648 4.636 9.550 20.135 -0.9143 -0.1975 0.6693 41195TIP3 H233649 4.565 9.421 20.098 0.1429 -1.0160 1.4223 41196TIP3 OH233650 1.712 3.741 20.886 0.1471 0.2034 -0.2732 41196TIP3 H133651 1.642 3.708 20.943 -0.6517 0.9028 -0.8175 41196TIP3 H233652 1.737 3.666 20.832 1.6899 -0.7866 1.6951 41197TIP3 OH233653 7.887 0.946 19.455 -0.2134 -0.3798 0.0205 41197TIP3 H133654 7.804 0.961 19.409 -1.0078 -1.1744 1.1584 41197TIP3 H233655 7.899 1.025 19.508 -0.3835 -0.3717 0.0480 41198TIP3 OH233656 2.921 11.581 20.166 -0.3945 0.3495 -0.2399 41198TIP3 H133657 2.851 11.643 20.147 -1.0973 -0.1420 0.6636 41198TIP3 H233658 2.876 11.502 20.196 0.4752 -0.6821 -1.5349 41199TIP3 OH233659 2.772 4.799 19.396 0.2573 0.1649 0.0266 41199TIP3 H133660 2.752 4.830 19.308 -0.3508 1.2036 0.5112 41199TIP3 H233661 2.687 4.776 19.434 0.6528 -1.8447 -0.1905 41200TIP3 OH233662 2.465 8.741 22.392 -0.0399 0.2655 -0.3924 41200TIP3 H133663 2.465 8.836 22.392 -1.1241 0.2789 -1.1274 41200TIP3 H233664 2.444 8.716 22.482 -0.0799 0.7156 -0.2748 41201TIP3 OH233665 1.212 7.027 21.817 -0.3976 0.7346 0.2343 41201TIP3 H133666 1.170 7.022 21.903 -0.9087 -0.7806 -0.0772 41201TIP3 H233667 1.187 6.946 21.773 2.0602 0.1962 -0.3437 41202TIP3 OH233668 7.874 6.904 21.775 0.4190 0.1536 -0.0140 41202TIP3 H133669 7.871 6.874 21.684 -2.5100 -1.4755 0.4871 41202TIP3 H233670 7.927 6.838 21.820 -1.7789 -1.6716 0.1368 41203TIP3 OH233671 9.974 10.126 20.641 -0.4180 -0.1412 -0.6296 41203TIP3 H133672 9.987 10.218 20.663 -1.7991 -0.1585 0.3918 41203TIP3 H233673 9.947 10.085 20.723 1.3783 -1.7444 -0.7704 41204TIP3 OH233674 3.144 9.223 0.262 0.1069 0.3753 -0.2753 41204TIP3 H133675 3.073 9.287 0.266 -0.5675 -0.3342 -0.5714 41204TIP3 H233676 3.128 9.166 0.338 2.7820 2.6105 2.2029 41205TIP3 OH233677 7.178 1.923 21.999 -0.6365 0.2731 -0.3748 41205TIP3 H133678 7.233 1.995 22.030 -1.9241 0.3689 1.9651 41205TIP3 H233679 7.214 1.845 22.041 -0.8496 -0.0374 -0.7607 41206TIP3 OH233680 10.561 9.446 20.590 -0.2318 0.3518 -0.1670 41206TIP3 H133681 10.522 9.457 20.676 1.3214 -2.4300 1.0615 41206TIP3 H233682 10.491 9.409 20.536 -0.4799 -0.7100 0.8264 41207TIP3 OH233683 6.416 7.618 21.565 -0.1673 0.0240 -0.0650 41207TIP3 H133684 6.425 7.627 21.660 -0.0360 -0.0064 -0.0751 41207TIP3 H233685 6.344 7.677 21.543 1.4306 1.9930 -0.2838 41208TIP3 OH233686 0.162 4.707 3.018 -0.4121 -0.4910 -0.1751 41208TIP3 H133687 0.156 4.687 3.111 -1.8229 -1.4691 -0.4323 41208TIP3 H233688 0.216 4.637 2.981 0.9852 0.4444 0.0257 41209TIP3 OH233689 6.617 6.654 19.321 -0.1845 -0.2089 -0.0970 41209TIP3 H133690 6.668 6.728 19.352 0.9763 -0.5033 -1.1939 41209TIP3 H233691 6.682 6.596 19.280 -1.2593 -1.1297 -0.5479 41210TIP3 OH233692 2.909 8.828 2.163 -0.1940 0.6854 -0.2919 41210TIP3 H133693 2.893 8.779 2.243 1.0291 0.2013 -0.3309 41210TIP3 H233694 2.995 8.799 2.133 0.1290 2.1195 -0.8530 41211TIP3 OH233695 3.027 7.063 21.444 0.6811 -0.2938 0.2831 41211TIP3 H133696 3.041 7.148 21.402 -0.0828 -0.0749 0.4716 41211TIP3 H233697 2.940 7.068 21.483 0.1356 -1.5617 -0.6768 41212TIP3 OH233698 1.122 2.742 0.974 0.3021 0.3015 -0.3751 41212TIP3 H133699 1.163 2.655 0.974 0.3637 0.2472 2.2780 41212TIP3 H233700 1.094 2.755 1.064 1.1449 3.4410 -0.4494 41213TIP3 OH233701 9.408 10.626 2.011 -0.0072 0.3074 0.3678 41213TIP3 H133702 9.389 10.532 2.014 -2.7637 0.7874 0.3965 41213TIP3 H233703 9.442 10.646 2.099 -1.8307 -0.2421 1.2359 41214TIP3 OH233704 0.231 2.171 21.849 -0.4001 -0.2045 0.3177 41214TIP3 H133705 0.316 2.213 21.834 -0.2807 -0.7097 -0.5297 41214TIP3 H233706 0.170 2.223 21.796 -0.7001 0.3895 1.2246 41215TIP3 OH233707 1.890 2.393 1.706 0.1162 -0.6041 -0.2575 41215TIP3 H133708 1.931 2.307 1.694 -0.4900 -0.5657 -3.7297 41215TIP3 H233709 1.797 2.376 1.692 -0.1350 0.4837 0.0370 41216TIP3 OH233710 0.474 6.037 0.620 0.7176 0.5209 0.1958 41216TIP3 H133711 0.447 6.122 0.654 0.4676 -0.2841 2.1341 41216TIP3 H233712 0.397 6.005 0.572 1.0227 1.6206 -1.0622 41217TIP3 OH233713 7.643 2.464 20.480 0.1326 0.1858 0.3736 41217TIP3 H133714 7.582 2.454 20.554 0.7104 1.3433 1.0261 41217TIP3 H233715 7.723 2.422 20.510 -0.8183 -3.2492 -1.2538 41218TIP3 OH233716 2.555 8.884 20.092 -0.2764 0.3013 0.3197 41218TIP3 H133717 2.647 8.912 20.100 -0.7190 2.4007 -1.1093 41218TIP3 H233718 2.561 8.799 20.048 0.9786 1.0408 -1.0518 41219TIP3 OH233719 10.499 2.097 19.928 -0.3849 -0.1806 -0.1349 41219TIP3 H133720 10.436 2.077 19.997 0.1172 0.8871 0.6745 41219TIP3 H233721 10.544 2.176 19.960 -0.7755 0.8991 -2.1214 41220TIP3 OH233722 9.551 10.555 21.059 -0.1148 -0.3368 -0.3209 41220TIP3 H133723 9.485 10.536 21.126 -0.2082 -1.7517 -0.7955 41220TIP3 H233724 9.501 10.594 20.987 -0.2882 -0.5078 -0.2947 41221TIP3 OH233725 3.331 11.013 18.800 0.0157 0.8477 -0.2768 41221TIP3 H133726 3.383 10.965 18.864 -1.4913 2.5364 2.3949 41221TIP3 H233727 3.300 10.946 18.739 -0.6837 -1.3881 2.3259 41222TIP3 OH233728 0.386 9.211 21.620 1.0488 -0.1660 -0.3723 41222TIP3 H133729 0.430 9.254 21.546 -2.0483 1.2345 -1.5858 41222TIP3 H233730 0.331 9.144 21.579 1.3631 -1.3037 0.9887 41223TIP3 OH233731 11.526 3.115 20.235 -0.4333 -0.1480 -0.0360 41223TIP3 H133732 11.453 3.176 20.239 0.3495 0.8251 -0.2422 41223TIP3 H233733 11.573 3.129 20.317 0.2519 0.1783 -0.4753 41224TIP3 OH233734 0.250 5.956 18.772 0.3734 -0.3747 -0.5931 41224TIP3 H133735 0.258 5.894 18.700 0.1342 -0.9318 -0.1521 41224TIP3 H233736 0.327 6.011 18.765 0.4664 -0.5661 -1.1413 41225TIP3 OH233737 9.503 4.195 2.633 -0.6884 0.2204 0.1501 41225TIP3 H133738 9.557 4.260 2.589 -1.1044 2.0686 2.1666 41225TIP3 H233739 9.414 4.214 2.603 -0.4981 -1.7286 -1.8770 41226TIP3 OH233740 0.249 6.558 19.289 -0.4677 -0.0282 -0.2929 41226TIP3 H133741 0.343 6.544 19.274 0.2867 1.5667 2.2140 41226TIP3 H233742 0.216 6.589 19.205 1.2156 -0.7049 -1.2607 41227TIP3 OH233743 0.163 1.467 19.972 0.1035 -0.3089 0.6635 41227TIP3 H133744 0.240 1.458 19.917 0.5645 -0.0792 1.2588 41227TIP3 H233745 0.113 1.386 19.958 1.0064 -0.9584 1.1153 41228TIP3 OH233746 2.005 10.622 20.428 0.5390 0.1754 -0.8174 41228TIP3 H133747 2.046 10.557 20.485 -0.2220 -0.8890 -1.4403 41228TIP3 H233748 2.040 10.604 20.341 0.0744 0.3791 -1.0544 41229TIP3 OH233749 9.254 5.207 2.505 -0.0560 -0.2113 0.0861 41229TIP3 H133750 9.164 5.208 2.474 0.0225 0.8978 -0.1486 41229TIP3 H233751 9.305 5.247 2.434 0.8291 -1.9716 -0.3339 41230TIP3 OH233752 9.273 5.096 21.741 -0.1668 -0.4111 -0.7792 41230TIP3 H133753 9.186 5.059 21.752 0.7190 -2.2772 0.3255 41230TIP3 H233754 9.318 5.078 21.823 1.1273 0.9610 -1.1302 41231TIP3 OH233755 0.441 10.355 18.420 0.1338 -0.3144 0.2236 41231TIP3 H133756 0.536 10.362 18.426 0.0106 1.8329 0.5562 41231TIP3 H233757 0.424 10.263 18.399 2.1877 -1.0814 1.6932 41232TIP3 OH233758 0.402 8.973 21.177 -0.5217 0.6349 -0.2046 41232TIP3 H133759 0.341 9.045 21.161 -0.9243 0.0586 -1.3850 41232TIP3 H233760 0.400 8.922 21.096 3.2333 1.7947 -1.2205 41233TIP3 OH233761 5.689 2.517 2.300 -0.4350 -0.3242 0.7416 41233TIP3 H133762 5.718 2.591 2.352 0.8801 -1.2338 1.3550 41233TIP3 H233763 5.725 2.440 2.345 0.9989 -1.1408 -1.6323 41234TIP3 OH233764 6.766 10.421 0.002 -0.0455 -0.2367 0.2618 41234TIP3 H133765 6.720 10.494 0.044 0.5535 1.4502 -1.8320 41234TIP3 H233766 6.840 10.403 0.060 0.8644 2.1309 -0.0378 41235TIP3 OH233767 1.527 3.917 19.933 0.2003 0.5966 0.5571 41235TIP3 H133768 1.532 3.821 19.936 1.6816 0.6318 -0.0734 41235TIP3 H233769 1.470 3.936 19.859 -0.0833 0.2140 0.6724 41236TIP3 OH233770 0.318 2.599 21.893 -0.7557 0.1112 -0.4695 41236TIP3 H133771 0.285 2.634 21.976 -1.0398 1.5035 -1.1330 41236TIP3 H233772 0.379 2.667 21.862 1.7770 -1.7720 0.0815 41237TIP3 OH233773 4.392 0.792 21.918 -0.1947 -0.2503 -0.5475 41237TIP3 H133774 4.369 0.722 21.857 2.2182 -0.3497 -1.4587 41237TIP3 H233775 4.382 0.873 21.868 -0.2270 -0.1642 -0.4022 41238TIP3 OH233776 6.498 7.045 2.971 0.4234 0.0524 0.1482 41238TIP3 H133777 6.560 7.092 2.916 -0.4698 0.8371 -0.2170 41238TIP3 H233778 6.414 7.054 2.926 -0.1331 -0.1863 1.1048 41239TIP3 OH233779 10.640 8.171 20.225 0.3646 0.1815 0.2926 41239TIP3 H133780 10.681 8.098 20.273 0.8507 0.5249 0.4095 41239TIP3 H233781 10.551 8.141 20.207 1.1113 -1.2161 -1.3030 41240TIP3 OH233782 5.466 10.075 19.486 0.7901 -0.5173 0.3703 41240TIP3 H133783 5.536 10.053 19.548 1.4746 0.1853 -0.1253 41240TIP3 H233784 5.441 9.991 19.447 0.3276 -0.9780 1.5893 41241TIP3 OH233785 0.878 10.118 1.245 -0.0678 0.3290 0.3554 41241TIP3 H133786 0.889 10.191 1.183 1.9343 -1.6976 -1.9141 41241TIP3 H233787 0.787 10.091 1.234 -1.0103 2.6925 1.6204 41242TIP3 OH233788 3.799 4.341 20.609 -0.7230 0.0204 -0.5877 41242TIP3 H133789 3.888 4.362 20.638 -1.0203 -0.9195 1.1281 41242TIP3 H233790 3.810 4.265 20.551 -0.5889 -2.0136 1.9435 41243TIP3 OH233791 7.179 0.017 21.147 0.7726 -0.0346 0.1904 41243TIP3 H133792 7.091 0.038 21.116 -0.0963 -0.7901 2.0248 41243TIP3 H233793 7.237 0.068 21.090 -0.6954 -1.0618 -2.3948 41244TIP3 OH233794 11.415 4.924 20.965 0.2778 0.0361 -0.1981 41244TIP3 H133795 11.362 4.885 20.896 0.6796 -0.0220 -0.4749 41244TIP3 H233796 11.482 4.975 20.918 0.2218 0.4394 0.1508 41245TIP3 OH233797 10.232 10.849 1.666 0.6349 0.2349 -0.1276 41245TIP3 H133798 10.201 10.774 1.615 -0.0918 -0.5158 1.3744 41245TIP3 H233799 10.177 10.922 1.636 -0.2323 -0.3407 0.0362 41246TIP3 OH233800 1.723 11.006 21.522 -0.3328 0.7161 0.2914 41246TIP3 H133801 1.728 11.040 21.611 -0.6234 -0.3707 0.7437 41246TIP3 H233802 1.785 11.059 21.472 0.9815 0.3721 1.4711 41247TIP3 OH233803 9.812 0.878 19.478 -0.1835 -0.1148 -0.0643 41247TIP3 H133804 9.835 0.851 19.389 -0.1556 -0.4343 0.0376 41247TIP3 H233805 9.847 0.966 19.486 -0.0332 -0.1496 -0.3129 41248TIP3 OH233806 10.657 8.643 18.916 -0.2099 -0.6521 -0.0824 41248TIP3 H133807 10.562 8.640 18.909 -0.4101 2.2423 -0.1396 41248TIP3 H233808 10.689 8.593 18.841 -1.6910 -1.4286 -0.2228 41249TIP3 OH233809 8.025 5.797 20.666 0.0220 0.2172 -0.0223 41249TIP3 H133810 7.987 5.809 20.752 2.1615 -1.0415 1.1872 41249TIP3 H233811 7.983 5.718 20.631 -1.3456 1.1118 -0.4877 41250TIP3 OH233812 2.264 0.478 19.957 -0.4797 0.1342 -0.2098 41250TIP3 H133813 2.331 0.416 19.928 0.8227 1.2516 0.3188 41250TIP3 H233814 2.311 0.540 20.013 -2.1995 0.2373 1.1972 41251TIP3 OH233815 6.162 6.398 3.733 -0.3585 0.2780 -0.0538 41251TIP3 H133816 6.150 6.493 3.732 -1.6044 0.1396 0.3970 41251TIP3 H233817 6.163 6.374 3.826 0.0185 -0.1448 -0.1606 41252TIP3 OH233818 7.147 1.148 21.684 -0.5913 -0.4569 0.1679 41252TIP3 H133819 7.184 1.098 21.611 -2.6814 -0.1673 -1.1653 41252TIP3 H233820 7.176 1.237 21.670 0.8784 -0.7709 1.0131 41253TIP3 OH233821 9.676 2.253 19.203 0.0980 -0.5397 0.2303 41253TIP3 H133822 9.622 2.297 19.138 0.7974 0.3069 0.2125 41253TIP3 H233823 9.672 2.309 19.280 1.4471 -0.1226 0.0263 41254TIP3 OH233824 0.742 5.236 21.652 -0.8222 0.1643 0.4141 41254TIP3 H133825 0.741 5.297 21.725 2.1929 0.9992 -0.0787 41254TIP3 H233826 0.752 5.150 21.692 1.5409 0.6755 1.0852 41255TIP3 OH233827 9.478 7.681 20.461 -0.2559 -0.5648 0.2553 41255TIP3 H133828 9.414 7.611 20.446 -0.0513 -0.7161 0.0834 41255TIP3 H233829 9.441 7.732 20.533 -1.5010 0.4423 -1.0236 41256TIP3 OH233830 9.841 10.633 20.205 -0.2547 0.1131 0.3942 41256TIP3 H133831 9.912 10.683 20.166 -0.2451 0.4394 0.8197 41256TIP3 H233832 9.766 10.647 20.148 -0.4968 1.3605 0.9907 41257TIP3 OH233833 2.236 3.640 1.863 -0.1923 0.2420 -0.0753 41257TIP3 H133834 2.225 3.703 1.935 -0.8849 -0.9529 0.8834 41257TIP3 H233835 2.308 3.677 1.811 -0.4612 1.7352 0.5534 41258TIP3 OH233836 8.426 3.595 22.321 -0.0238 -0.3206 -0.3045 41258TIP3 H133837 8.413 3.677 22.273 0.4671 0.4196 0.7716 41258TIP3 H233838 8.372 3.605 22.399 1.2031 -0.3524 0.5842 41259TIP3 OH233839 9.764 4.391 22.108 -0.3455 -0.7965 0.0079 41259TIP3 H133840 9.711 4.395 22.029 -0.4084 -0.8413 0.0482 41259TIP3 H233841 9.821 4.468 22.103 2.3645 -2.7514 -1.9762 41260TIP3 OH233842 5.543 7.146 0.650 -0.2713 -0.2210 0.2356 41260TIP3 H133843 5.455 7.160 0.616 -0.4795 0.5921 1.0789 41260TIP3 H233844 5.560 7.222 0.705 1.1668 -0.1165 -0.3104 41261TIP3 OH233845 7.314 3.791 1.520 0.4970 0.1884 -0.2407 41261TIP3 H133846 7.279 3.756 1.602 1.2514 -1.7601 -0.7056 41261TIP3 H233847 7.409 3.786 1.530 0.6260 1.3247 -0.6890 41262TIP3 OH233848 7.150 5.868 0.890 -0.3861 -0.4075 0.3924 41262TIP3 H133849 7.234 5.916 0.891 -0.2085 -0.7284 1.3803 41262TIP3 H233850 7.093 5.919 0.947 -0.0842 -1.5383 1.7591 41263TIP3 OH233851 0.197 0.938 0.094 -0.4315 0.1261 0.3158 41263TIP3 H133852 0.230 0.956 0.006 -2.5667 1.9653 -0.2093 41263TIP3 H233853 0.104 0.919 0.081 -1.1033 1.7008 2.2419 41264TIP3 OH233854 5.268 8.821 19.990 0.2781 0.5144 -0.6206 41264TIP3 H133855 5.225 8.901 19.961 -1.2203 0.0525 0.2017 41264TIP3 H233856 5.217 8.750 19.950 0.7052 -0.0426 -0.2040 41265TIP3 OH233857 0.212 5.466 3.234 -0.1885 0.0516 -0.3467 41265TIP3 H133858 0.182 5.460 3.324 0.0704 2.2844 -0.0530 41265TIP3 H233859 0.265 5.387 3.220 -1.0954 -0.8456 1.0838 41266TIP3 OH233860 5.497 0.842 20.765 0.2379 0.1311 -0.2367 41266TIP3 H133861 5.460 0.924 20.798 -2.1352 -0.7247 -0.5831 41266TIP3 H233862 5.534 0.801 20.843 1.0050 1.2722 0.0339 41267TIP3 OH233863 6.169 7.813 22.013 -0.8452 0.2339 -0.1866 41267TIP3 H133864 6.209 7.823 22.100 -2.4209 2.3700 0.3920 41267TIP3 H233865 6.127 7.727 22.016 1.6361 -1.0742 -0.0051 41268TIP3 OH233866 10.157 10.107 0.528 0.2104 0.3817 0.4215 41268TIP3 H133867 10.137 10.201 0.532 0.0552 0.4208 -1.0263 41268TIP3 H233868 10.116 10.076 0.448 -0.5640 -1.1503 1.3567 41269TIP3 OH233869 3.703 1.298 19.750 -0.1627 -0.1363 0.3113 41269TIP3 H133870 3.781 1.269 19.797 0.6848 0.9663 -0.3626 41269TIP3 H233871 3.631 1.281 19.811 0.4044 -2.3569 0.4689 41270TIP3 OH233872 10.537 8.052 0.503 -0.1479 0.3883 0.1229 41270TIP3 H133873 10.474 8.080 0.570 -0.8722 0.0654 -0.4058 41270TIP3 H233874 10.570 8.134 0.467 -0.9892 0.5807 -0.2451 41271TIP3 OH233875 8.004 11.493 20.748 0.2447 0.5242 0.2363 41271TIP3 H133876 8.037 11.582 20.756 -0.0579 0.6546 0.0613 41271TIP3 H233877 8.055 11.454 20.678 2.5513 -0.4569 2.2997 41272TIP3 OH233878 6.843 10.549 1.773 0.2124 0.2336 -0.1367 41272TIP3 H133879 6.806 10.582 1.691 1.3045 -0.2392 -0.8306 41272TIP3 H233880 6.928 10.592 1.780 0.1603 0.2155 0.7251 41273TIP3 OH233881 2.920 8.252 21.892 -0.1647 -0.3651 -0.3126 41273TIP3 H133882 2.886 8.171 21.854 0.6939 -0.4726 -0.8681 41273TIP3 H233883 2.903 8.319 21.825 0.2909 -0.3309 -0.3955 41274TIP3 OH233884 2.057 7.842 19.533 0.3018 0.4193 0.1579 41274TIP3 H133885 2.112 7.766 19.551 -0.8438 -0.4236 0.2282 41274TIP3 H233886 2.107 7.894 19.470 0.9136 -0.6185 -0.2302 41275TIP3 OH233887 4.303 4.974 3.908 0.3827 -0.1740 0.3052 41275TIP3 H133888 4.244 4.927 3.850 1.6998 -1.8709 0.2801 41275TIP3 H233889 4.257 4.977 3.992 0.2630 -1.4929 0.2983 41276TIP3 OH233890 8.070 0.131 19.475 0.2734 0.6950 -0.7619 41276TIP3 H133891 8.139 0.083 19.520 -1.0985 0.4664 1.2227 41276TIP3 H233892 8.054 0.207 19.530 0.2629 1.8207 -2.2437 41277TIP3 OH233893 6.208 5.452 0.788 -0.1212 0.3449 0.1534 41277TIP3 H133894 6.196 5.357 0.780 -0.1848 0.4153 -0.6968 41277TIP3 H233895 6.182 5.486 0.703 -0.4800 1.1693 0.5901 41278TIP3 OH233896 0.971 2.968 21.009 -0.5563 -0.1041 0.0592 41278TIP3 H133897 0.997 3.041 21.066 1.0463 -1.1202 0.6907 41278TIP3 H233898 0.942 2.900 21.070 -0.6927 -0.5166 -0.4591 41279TIP3 OH233899 3.054 10.781 1.349 -0.2387 0.2269 0.4409 41279TIP3 H133900 2.972 10.748 1.385 0.3418 -0.0545 1.5595 41279TIP3 H233901 3.053 10.875 1.367 0.8731 -0.1778 2.9959 41280TIP3 OH233902 9.494 9.655 19.393 -0.4041 -0.0966 -0.5250 41280TIP3 H133903 9.466 9.564 19.388 -2.3730 0.4724 -0.9103 41280TIP3 H233904 9.508 9.671 19.487 -0.2172 -0.7472 -0.4392 41281TIP3 OH233905 1.307 9.346 21.954 0.1139 0.1816 0.7599 41281TIP3 H133906 1.374 9.314 21.893 -1.0925 -1.0168 0.0011 41281TIP3 H233907 1.334 9.435 21.975 -0.5948 1.5767 -3.3663 41282TIP3 OH233908 0.802 2.847 0.601 -0.2048 -0.3001 -0.4096 41282TIP3 H133909 0.835 2.779 0.543 1.8845 0.3211 -0.0409 41282TIP3 H233910 0.815 2.929 0.553 -1.3292 -0.0156 -0.2695 41283TIP3 OH233911 9.990 6.739 1.230 0.2060 -0.1092 0.3471 41283TIP3 H133912 9.908 6.746 1.279 0.4306 0.6730 0.6081 41283TIP3 H233913 10.053 6.702 1.292 0.9511 2.4579 1.2285 41284TIP3 OH233914 3.391 9.832 19.469 -1.1557 -0.2061 -0.9549 41284TIP3 H133915 3.415 9.839 19.561 0.6447 0.3105 -1.4124 41284TIP3 H233916 3.402 9.739 19.448 0.4836 -0.0146 -1.1110 41285TIP3 OH233917 1.510 0.709 22.398 -0.0145 0.3953 -0.2945 41285TIP3 H133918 1.505 0.615 22.380 -0.4833 0.4597 -0.5198 41285TIP3 H233919 1.422 0.742 22.377 0.2059 0.9149 -0.4149 41286TIP3 OH233920 8.895 3.830 20.527 0.4206 0.1989 0.1202 41286TIP3 H133921 8.878 3.918 20.562 1.6453 0.1916 0.8214 41286TIP3 H233922 8.982 3.808 20.561 -0.4563 -1.8991 1.1773 41287TIP3 OH233923 1.893 10.932 2.134 0.1826 0.3908 0.0077 41287TIP3 H133924 1.974 10.950 2.087 0.2123 0.0875 -0.0622 41287TIP3 H233925 1.836 11.006 2.114 0.1803 0.2471 -0.5442 41288TIP3 OH233926 0.788 11.248 21.570 0.8802 0.8657 0.4138 41288TIP3 H133927 0.811 11.219 21.659 -1.7073 0.3062 1.0138 41288TIP3 H233928 0.714 11.191 21.546 1.8088 0.6875 -2.3279 41289TIP3 OH233929 11.080 6.942 19.925 0.3885 0.2788 0.1878 41289TIP3 H133930 11.152 6.881 19.906 0.1098 0.5612 -1.9850 41289TIP3 H233931 11.096 7.017 19.868 -1.4073 0.5298 -0.0333 41290TIP3 OH233932 7.813 5.759 2.899 -0.4061 0.2299 -0.6133 41290TIP3 H133933 7.836 5.691 2.835 -1.4433 0.5121 -1.3030 41290TIP3 H233934 7.867 5.834 2.875 -1.0938 0.4731 -1.4298 41291TIP3 OH233935 2.233 1.238 1.145 -0.4376 -0.2329 0.5868 41291TIP3 H133936 2.279 1.207 1.067 0.6308 0.3428 0.9580 41291TIP3 H233937 2.141 1.236 1.122 -0.1342 -0.0361 -0.7070 41292TIP3 OH233938 5.252 2.842 0.874 -0.3839 0.2394 -0.3603 41292TIP3 H133939 5.188 2.799 0.929 0.0864 1.0654 0.8744 41292TIP3 H233940 5.236 2.807 0.786 -0.1455 -2.2916 0.5294 41293TIP3 OH233941 8.546 5.676 0.780 -0.3139 -0.7649 0.0904 41293TIP3 H133942 8.607 5.739 0.743 1.0471 -1.8188 0.4726 41293TIP3 H233943 8.504 5.635 0.704 1.3640 -1.8493 -0.3181 41294TIP3 OH233944 0.853 2.283 18.673 0.4216 0.3355 0.4245 41294TIP3 H133945 0.776 2.321 18.716 0.0739 0.6020 -0.4198 41294TIP3 H233946 0.889 2.223 18.738 -0.9126 -0.3441 0.5752 41295TIP3 OH233947 7.614 3.031 19.219 -0.0882 -0.3798 -0.1928 41295TIP3 H133948 7.597 2.945 19.180 0.0103 -0.4522 -0.0766 41295TIP3 H233949 7.558 3.033 19.297 -2.7606 1.0184 -2.0115 41296TIP3 OH233950 6.428 4.395 3.863 -0.3453 0.1540 -0.0705 41296TIP3 H133951 6.425 4.334 3.937 -2.2867 0.9331 0.5548 41296TIP3 H233952 6.470 4.474 3.899 2.5673 -0.8196 -0.9902 41297TIP3 OH233953 10.182 4.069 19.684 -0.0914 0.1429 0.1693 41297TIP3 H133954 10.269 4.086 19.719 -0.3823 -0.1933 1.1050 41297TIP3 H233955 10.146 4.155 19.664 0.7258 0.2394 -0.9168 41298TIP3 OH233956 6.252 7.357 0.052 0.2435 -0.1151 0.0960 41298TIP3 H133957 6.234 7.279 -0.001 1.4786 -0.4455 0.1330 41298TIP3 H233958 6.303 7.413 -0.006 1.4683 -0.4116 0.8536 41299TIP3 OH233959 9.068 0.961 20.658 0.5826 -0.1915 -0.0788 41299TIP3 H133960 9.058 0.909 20.737 -0.9200 1.0437 0.5926 41299TIP3 H233961 9.002 0.927 20.598 0.1803 0.3515 0.0477 41300TIP3 OH233962 3.895 11.361 20.623 -0.2970 0.0294 -0.4217 41300TIP3 H133963 3.921 11.370 20.715 -1.5473 -1.4875 0.1212 41300TIP3 H233964 3.899 11.450 20.588 -2.4128 1.1301 1.8486 41301TIP3 OH233965 8.662 2.999 21.836 -0.0680 -0.0912 0.0928 41301TIP3 H133966 8.576 3.004 21.795 0.2605 2.3632 -0.4987 41301TIP3 H233967 8.705 3.080 21.809 1.4934 -0.0454 2.4633 41302TIP3 OH233968 0.063 10.634 21.097 -0.5105 -0.1183 -0.7613 41302TIP3 H133969 0.019 10.699 21.041 -1.5856 -0.7882 -0.7314 41302TIP3 H233970 -0.009 10.594 21.146 0.2082 -0.9362 -0.3709 41303TIP3 OH233971 9.794 11.255 1.127 0.1311 -0.4093 0.4566 41303TIP3 H133972 9.761 11.166 1.117 1.5494 -1.0456 1.0735 41303TIP3 H233973 9.818 11.261 1.220 -0.9477 0.9982 0.6789 41304TIP3 OH233974 8.711 1.535 0.820 -0.2381 0.0952 0.1169 41304TIP3 H133975 8.617 1.531 0.807 -0.2299 -1.8182 0.4645 41304TIP3 H233976 8.735 1.449 0.853 1.3987 1.0958 1.6884 41305TIP3 OH233977 9.659 6.852 19.695 -0.4141 0.9495 -0.4384 41305TIP3 H133978 9.714 6.891 19.626 -1.0638 1.1776 -0.8314 41305TIP3 H233979 9.689 6.761 19.700 0.5128 1.2539 -0.1248 41306TIP3 OH233980 5.728 5.605 1.344 -0.1264 -0.0379 -0.0641 41306TIP3 H133981 5.713 5.619 1.250 0.0546 -0.5319 -0.1677 41306TIP3 H233982 5.786 5.677 1.370 -0.9459 0.6571 -0.1158 41307TIP3 OH233983 3.310 11.243 2.117 -0.2070 0.4259 0.0994 41307TIP3 H133984 3.230 11.288 2.091 -0.6764 -0.3077 0.2585 41307TIP3 H233985 3.288 11.200 2.200 0.6625 1.0610 0.6798 41308TIP3 OH233986 6.123 2.065 0.558 -0.5116 -0.2165 0.0756 41308TIP3 H133987 6.154 2.041 0.646 -1.2010 -0.9552 0.1264 41308TIP3 H233988 6.184 2.020 0.499 -0.9690 -0.9986 0.1802 41309TIP3 OH233989 7.508 2.472 1.824 -0.2332 -0.3670 0.2893 41309TIP3 H133990 7.522 2.473 1.729 1.7350 -1.0847 0.5225 41309TIP3 H233991 7.582 2.422 1.858 1.8955 3.8656 2.6495 41310TIP3 OH233992 7.924 10.140 21.004 -0.1831 0.6395 -0.2252 41310TIP3 H133993 7.941 10.156 21.097 -0.6283 0.5420 -0.1242 41310TIP3 H233994 7.851 10.078 21.004 1.0195 -0.8286 -0.6120 41311TIP3 OH233995 8.592 0.551 22.325 0.4393 -0.8260 0.0330 41311TIP3 H133996 8.658 0.599 22.276 0.6196 -1.6799 -0.5826 41311TIP3 H233997 8.617 0.562 22.417 1.2668 -0.8809 -0.1789 41312TIP3 OH233998 3.860 8.368 21.856 -0.0850 -0.3016 0.0167 41312TIP3 H133999 3.923 8.423 21.809 -1.3995 -0.8713 -2.5861 41312TIP3 H234000 3.866 8.283 21.813 -3.5492 -0.0043 -1.3113 41313TIP3 OH234001 5.266 8.690 0.021 -0.6832 -0.0130 -0.2023 41313TIP3 H134002 5.252 8.614 0.078 0.9702 -1.1317 -1.1746 41313TIP3 H234003 5.341 8.665 -0.033 0.7396 2.8498 0.2942 41314TIP3 OH234004 3.848 1.544 20.164 -0.4861 0.3191 -0.2400 41314TIP3 H134005 3.799 1.569 20.086 -0.3263 -0.6424 -0.6505 41314TIP3 H234006 3.823 1.609 20.230 0.0010 1.6300 -1.3088 41315TIP3 OH234007 6.613 0.868 22.259 -0.8503 0.1905 -0.5080 41315TIP3 H134008 6.694 0.842 22.303 -1.3717 -0.2112 0.2187 41315TIP3 H234009 6.637 0.946 22.209 0.6186 -1.3089 -2.3158 41316TIP3 OH234010 5.130 3.265 3.119 0.1615 0.1641 -0.1435 41316TIP3 H134011 5.085 3.199 3.172 -0.4538 -0.7183 -1.7094 41316TIP3 H234012 5.136 3.342 3.177 -1.1647 -0.5080 0.9366 41317TIP3 OH234013 10.577 11.031 19.042 0.1660 -0.3356 0.0454 41317TIP3 H134014 10.596 11.105 18.983 -1.7381 0.1611 -0.0256 41317TIP3 H234015 10.555 11.073 19.125 -1.4771 -0.7511 -0.1469 41318TIP3 OH234016 7.304 10.659 19.216 -0.4574 -0.0071 -0.3944 41318TIP3 H134017 7.369 10.644 19.285 -0.5752 -1.5644 -0.5830 41318TIP3 H234018 7.354 10.649 19.134 -0.3847 1.5170 -0.5675 41319TIP3 OH234019 4.347 0.232 21.570 0.0477 -0.0743 0.6186 41319TIP3 H134020 4.304 0.180 21.503 -0.8042 0.7368 0.5013 41319TIP3 H234021 4.412 0.174 21.609 -0.5411 -1.0502 0.1707 41320TIP3 OH234022 11.262 3.365 20.762 0.7409 -0.5814 0.0160 41320TIP3 H134023 11.170 3.337 20.770 0.7133 -0.7300 -0.7816 41320TIP3 H234024 11.279 3.366 20.668 1.7597 -1.1959 0.1768 41321TIP3 OH234025 4.336 7.019 20.252 -0.1283 -0.3253 -0.4542 41321TIP3 H134026 4.381 7.089 20.300 0.1703 -1.3458 0.8037 41321TIP3 H234027 4.266 6.990 20.311 0.7812 -2.1954 -0.2270 41322TIP3 OH234028 8.434 9.917 19.326 -0.0682 -0.6017 0.2602 41322TIP3 H134029 8.411 9.824 19.327 -1.3834 -0.3112 1.2240 41322TIP3 H234030 8.377 9.956 19.393 -0.8548 1.1825 -1.3527 41323TIP3 OH234031 0.568 4.576 0.038 -0.8390 -0.3791 -0.2066 41323TIP3 H134032 0.565 4.642 -0.031 0.5035 0.4754 0.5079 41323TIP3 H234033 0.591 4.625 0.117 0.5789 -1.7331 0.2739 41324TIP3 OH234034 6.410 4.060 1.676 -0.3073 -0.5707 -0.3549 41324TIP3 H134035 6.377 3.988 1.729 -0.6667 -0.2268 -0.1095 41324TIP3 H234036 6.497 4.031 1.648 1.0452 0.2744 2.5442 41325TIP3 OH234037 11.091 8.830 18.889 -0.5560 -0.3923 -0.3764 41325TIP3 H134038 11.066 8.738 18.896 1.2574 -0.8982 -0.0671 41325TIP3 H234039 11.065 8.855 18.800 -2.8278 -0.5982 0.1600 41326TIP3 OH234040 6.487 11.547 19.399 0.0185 0.5317 -0.2620 41326TIP3 H134041 6.551 11.525 19.466 0.4493 -1.0131 -1.1260 41326TIP3 H234042 6.526 11.517 19.317 -2.0020 -1.0121 -0.7612 41327TIP3 OH234043 11.267 9.841 21.716 0.5075 -0.2666 -0.4079 41327TIP3 H134044 11.284 9.815 21.625 0.0910 -1.5050 -0.1509 41327TIP3 H234045 11.216 9.921 21.709 -1.2398 -1.3920 -1.3417 41328TIP3 OH234046 8.171 8.353 1.014 0.1008 0.1388 -0.2098 41328TIP3 H134047 8.129 8.438 1.004 -1.5553 -0.8099 -1.8391 41328TIP3 H234048 8.264 8.373 1.023 -0.1790 2.0904 -1.1771 41329TIP3 OH234049 1.034 2.910 19.370 0.3441 0.0562 0.2393 41329TIP3 H134050 1.053 2.828 19.324 0.1843 -1.9150 3.3772 41329TIP3 H234051 0.955 2.890 19.420 0.9162 1.7788 1.9042 41330TIP3 OH234052 0.262 3.944 19.682 -0.0918 0.4186 0.2572 41330TIP3 H134053 0.219 3.893 19.614 -1.2608 0.3644 1.0031 41330TIP3 H234054 0.243 4.035 19.659 1.7968 0.5665 -0.9416 41331TIP3 OH234055 1.252 10.581 20.496 0.0098 -0.0387 -0.1092 41331TIP3 H134056 1.321 10.613 20.553 0.8502 -1.9835 0.0408 41331TIP3 H234057 1.272 10.618 20.410 1.0366 -0.2974 0.0099 41332TIP3 OH234058 1.724 2.642 1.571 -0.1304 0.4896 -0.5371 41332TIP3 H134059 1.758 2.671 1.656 1.2701 -0.6750 -0.6520 41332TIP3 H234060 1.671 2.564 1.592 -1.3283 1.2788 -0.5545 41333TIP3 OH234061 2.834 10.753 2.238 -0.0161 -0.3151 -0.1902 41333TIP3 H134062 2.905 10.688 2.242 0.3022 -0.0473 -1.2438 41333TIP3 H234063 2.873 10.833 2.272 -0.4276 -0.6698 1.1715 41334TIP3 OH234064 8.905 5.097 19.960 0.3735 -0.5162 -0.3283 41334TIP3 H134065 8.954 5.034 20.013 -2.7476 -1.3837 1.7519 41334TIP3 H234066 8.924 5.181 20.000 0.4906 -0.7873 0.1944 41335TIP3 OH234067 6.062 11.093 21.987 0.2658 -0.2619 -0.1232 41335TIP3 H134068 6.065 11.119 22.079 -0.9323 -0.8490 0.1006 41335TIP3 H234069 5.969 11.101 21.963 0.5438 -0.2694 -1.2334 41336TIP3 OH234070 1.971 1.679 1.404 0.1939 0.3960 0.2583 41336TIP3 H134071 1.899 1.641 1.354 -0.8003 0.7946 1.3268 41336TIP3 H234072 2.047 1.674 1.345 -1.0663 1.5237 -1.5650 41337TIP3 OH234073 0.946 8.834 1.445 0.2617 -0.3795 0.3277 41337TIP3 H134074 0.898 8.838 1.528 1.9450 -0.3831 1.3288 41337TIP3 H234075 0.955 8.926 1.418 -0.0842 -0.3655 0.2506 41338TIP3 OH234076 7.628 3.015 20.769 -0.3986 0.0599 0.2144 41338TIP3 H134077 7.682 3.020 20.848 0.9408 2.1179 -0.7586 41338TIP3 H234078 7.690 3.011 20.697 -1.6009 -1.7901 -0.8092 41339TIP3 OH234079 8.049 3.240 19.790 0.7282 -0.2636 0.1855 41339TIP3 H134080 7.972 3.264 19.841 -0.0093 0.5196 -1.2497 41339TIP3 H234081 8.123 3.274 19.841 0.0468 0.0305 0.9885 41340TIP3 OH234082 10.353 9.882 1.156 0.2959 -0.1209 -0.1663 41340TIP3 H134083 10.351 9.858 1.249 0.0779 -0.6655 -0.3052 41340TIP3 H234084 10.357 9.798 1.110 1.2870 0.1581 -0.6326 41341TIP3 OH234085 11.413 2.748 1.315 0.0924 -0.0976 -0.4531 41341TIP3 H134086 11.425 2.813 1.384 -2.6766 2.0409 -1.7356 41341TIP3 H234087 11.478 2.772 1.248 1.5618 -1.0441 0.5891 41342TIP3 OH234088 0.125 3.553 1.522 0.2780 0.1159 -0.2999 41342TIP3 H134089 0.138 3.464 1.489 0.0143 0.2163 -0.6807 41342TIP3 H234090 0.037 3.577 1.493 -0.0570 0.1241 0.6720 41343TIP3 OH234091 2.283 9.142 19.832 0.1955 0.5686 0.7236 41343TIP3 H134092 2.202 9.100 19.860 0.6663 -1.0223 -0.1570 41343TIP3 H234093 2.273 9.153 19.738 0.5259 1.4532 0.7876 41344TIP3 OH234094 1.774 7.418 19.956 0.5340 0.3930 0.0497 41344TIP3 H134095 1.757 7.510 19.979 -0.5707 0.1470 0.2332 41344TIP3 H234096 1.729 7.368 20.023 2.1196 -0.3114 0.6501 41345TIP3 OH234097 2.554 3.890 2.986 0.3794 -0.1384 -0.6380 41345TIP3 H134098 2.468 3.920 2.956 -0.7153 -1.5961 0.8371 41345TIP3 H234099 2.611 3.966 2.976 -1.1168 0.9255 -1.4970 41346TIP3 OH234100 2.839 9.090 2.204 0.0862 0.3424 -0.6480 41346TIP3 H134101 2.836 8.998 2.227 -0.3789 0.4110 -0.4166 41346TIP3 H234102 2.898 9.095 2.129 -1.8232 -0.5074 -2.2946 41347TIP3 OH234103 7.084 9.426 22.419 0.4298 -0.5493 -0.1904 41347TIP3 H134104 7.035 9.429 22.501 0.3343 -1.0596 -0.2264 41347TIP3 H234105 7.033 9.480 22.358 -1.4519 -2.9877 -0.9533 41348TIP3 OH234106 8.293 1.482 21.353 0.0845 0.1563 0.1687 41348TIP3 H134107 8.364 1.445 21.406 0.2909 1.3474 0.7516 41348TIP3 H234108 8.333 1.501 21.268 0.1579 -0.2411 0.1105 41349TIP3 OH234109 8.103 10.543 20.731 -0.0873 -0.1752 -0.3433 41349TIP3 H134110 8.041 10.483 20.772 -0.8580 0.6795 -0.2342 41349TIP3 H234111 8.057 10.627 20.727 1.2765 0.6478 0.3173 41350TIP3 OH234112 5.778 0.863 2.564 0.1285 -0.1922 -0.1000 41350TIP3 H134113 5.830 0.918 2.506 -1.5079 0.8153 -0.6847 41350TIP3 H234114 5.801 0.893 2.652 0.2049 0.5592 -0.3649 41351TIP3 OH234115 10.491 7.224 19.856 0.1955 0.3046 0.2010 41351TIP3 H134116 10.495 7.167 19.932 0.3731 -0.2814 -0.2444 41351TIP3 H234117 10.469 7.166 19.783 -0.7668 0.9827 -0.0691 41352TIP3 OH234118 2.769 8.740 22.371 -0.4266 -0.3262 -0.0091 41352TIP3 H134119 2.680 8.769 22.349 -0.1498 -0.1084 -0.8338 41352TIP3 H234120 2.777 8.654 22.330 1.0666 1.2338 -3.2836 41353TIP3 OH234121 1.602 10.655 2.503 0.3877 0.3266 0.7214 41353TIP3 H134122 1.557 10.680 2.583 0.8323 1.5276 0.6253 41353TIP3 H234123 1.579 10.563 2.489 -1.1953 0.6311 1.2083 41354TIP3 OH234124 7.732 9.535 1.238 -0.3264 0.0364 -0.1527 41354TIP3 H134125 7.781 9.603 1.283 0.1685 0.0837 -0.7411 41354TIP3 H234126 7.791 9.505 1.169 -0.7157 -0.6645 -0.1938 41355TIP3 OH234127 1.977 2.054 1.199 -0.2763 -0.5493 0.4978 41355TIP3 H134128 1.983 1.973 1.147 1.4156 -0.0590 -0.1330 41355TIP3 H234129 1.968 2.024 1.289 -1.1634 -1.4204 0.1412 41356TIP3 OH234130 6.138 11.086 2.804 -0.0744 -0.6522 -0.7099 41356TIP3 H134131 6.214 11.088 2.746 1.9445 -0.2132 1.7519 41356TIP3 H234132 6.087 11.163 2.780 1.5968 0.4794 -0.8369 41357TIP3 OH234133 5.012 3.789 21.986 -0.7523 -0.0449 -0.6384 41357TIP3 H134134 5.080 3.734 22.026 -0.2994 0.5805 -0.5204 41357TIP3 H234135 4.948 3.728 21.952 0.1857 -0.6906 -1.3110 41358TIP3 OH234136 5.841 3.617 0.546 0.3121 -0.0446 0.2064 41358TIP3 H134137 5.897 3.549 0.584 0.9225 1.3150 1.8753 41358TIP3 H234138 5.777 3.636 0.614 -0.7052 0.0916 -0.7736 41359TIP3 OH234139 4.562 8.181 3.577 0.1140 0.5192 0.4243 41359TIP3 H134140 4.508 8.260 3.574 -0.0629 0.3733 -0.5368 41359TIP3 H234141 4.633 8.204 3.637 -0.1510 1.2689 0.4693 41360TIP3 OH234142 2.746 0.360 21.970 -0.3820 -0.1413 -0.0353 41360TIP3 H134143 2.758 0.316 22.054 -0.3918 0.6458 0.3903 41360TIP3 H234144 2.802 0.312 21.910 -2.5207 -2.5674 -0.2843 41361TIP3 OH234145 1.454 5.080 1.120 -0.1797 0.0103 -0.0386 41361TIP3 H134146 1.366 5.117 1.123 0.0586 0.5666 0.5556 41361TIP3 H234147 1.462 5.032 1.202 0.4780 0.9767 0.4884 41362TIP3 OH234148 8.535 9.372 19.862 -0.1949 0.8128 0.0385 41362TIP3 H134149 8.494 9.312 19.800 0.5862 2.5471 -2.2854 41362TIP3 H234150 8.462 9.415 19.906 -0.7571 -1.0213 0.9798 41363TIP3 OH234151 5.264 4.644 19.598 -0.7471 0.8230 -0.0128 41363TIP3 H134152 5.336 4.687 19.644 1.0988 -0.3313 -1.6992 41363TIP3 H234153 5.302 4.565 19.561 -3.4084 -0.9528 0.7577 41364TIP3 OH234154 2.750 11.048 1.613 -0.2573 0.0169 -0.2877 41364TIP3 H134155 2.820 11.112 1.628 -0.9260 1.0008 -1.1181 41364TIP3 H234156 2.720 11.067 1.524 -1.9693 0.0225 0.2537 41365TIP3 OH234157 11.039 7.168 18.578 -0.4293 -0.1870 -0.1207 41365TIP3 H134158 11.031 7.074 18.564 3.0941 -0.4155 -1.6263 41365TIP3 H234159 11.079 7.176 18.665 1.6073 -0.3018 -1.0009 41366TIP3 OH234160 0.614 10.017 1.179 -0.0134 0.1104 0.3186 41366TIP3 H134161 0.590 10.044 1.091 1.0109 0.2297 0.0562 41366TIP3 H234162 0.531 9.995 1.222 -0.4182 -1.4651 -1.1661 41367TIP3 OH234163 7.955 4.651 0.988 -0.6028 -0.1113 0.3369 41367TIP3 H134164 8.040 4.640 1.030 -1.2037 -2.9119 1.0581 41367TIP3 H234165 7.900 4.695 1.053 -0.3524 -0.5134 0.8218 41368TIP3 OH234166 10.633 9.497 2.270 0.3151 0.3531 -0.1093 41368TIP3 H134167 10.713 9.498 2.323 1.4264 -0.2064 -1.6919 41368TIP3 H234168 10.588 9.417 2.297 0.4875 0.4651 0.5218 41369TIP3 OH234169 6.093 3.758 21.196 0.7822 -0.2345 -0.2765 41369TIP3 H134170 6.085 3.692 21.265 0.3242 -0.0389 -0.1429 41369TIP3 H234171 6.064 3.714 21.116 1.4080 -0.4917 -0.3658 41370TIP3 OH234172 5.299 4.548 21.042 -0.0225 0.0383 0.3491 41370TIP3 H134173 5.264 4.578 20.958 -0.4005 1.2248 0.9044 41370TIP3 H234174 5.342 4.625 21.079 -2.2112 0.3993 2.4439 41371TIP3 OH234175 6.831 8.829 0.268 1.1836 0.2895 0.3197 41371TIP3 H134176 6.815 8.907 0.321 0.9701 0.9788 -0.7156 41371TIP3 H234177 6.769 8.836 0.196 1.0353 -0.9440 0.3058 41372TIP3 OH234178 0.946 11.123 0.707 -0.6100 -0.4949 0.0243 41372TIP3 H134179 0.920 11.214 0.722 1.1964 -0.2857 2.5629 41372TIP3 H234180 1.035 11.130 0.672 0.4748 -1.2187 2.4380 41373TIP3 OH234181 0.647 9.775 2.855 0.4816 0.0960 -0.1559 41373TIP3 H134182 0.620 9.686 2.830 -0.2065 0.2520 0.0152 41373TIP3 H234183 0.641 9.825 2.774 -1.0859 0.4420 0.1397 41374TIP3 OH234184 4.654 10.254 20.409 0.0246 -0.1244 0.0668 41374TIP3 H134185 4.716 10.304 20.355 0.7233 -0.5188 0.4838 41374TIP3 H234186 4.633 10.313 20.482 2.8918 -1.2689 2.0073 41375TIP3 OH234187 6.460 9.266 20.134 -0.6946 0.3412 0.8315 41375TIP3 H134188 6.472 9.171 20.136 1.6529 0.5766 0.8460 41375TIP3 H234189 6.532 9.300 20.188 -1.7430 2.1111 1.1750 41376TIP3 OH234190 9.017 0.920 19.340 -0.4619 -0.6956 -0.2012 41376TIP3 H134191 8.992 0.843 19.290 1.1150 -2.4449 1.5670 41376TIP3 H234192 9.004 0.895 19.431 -2.8811 2.2355 0.4342 41377TIP3 OH234193 11.139 10.075 19.846 0.3042 0.0185 -0.4756 41377TIP3 H134194 11.052 10.042 19.823 0.5486 -0.3830 -0.8218 41377TIP3 H234195 11.123 10.134 19.920 -0.2791 0.0475 -0.6217 41378TIP3 OH234196 1.003 6.659 3.094 0.1370 0.0789 0.0925 41378TIP3 H134197 1.012 6.564 3.089 -0.5596 0.0257 -0.3170 41378TIP3 H234198 1.028 6.681 3.183 0.1683 -0.5041 0.2307 41379TIP3 OH234199 1.974 7.586 2.712 -0.0401 -0.2118 0.2810 41379TIP3 H134200 1.913 7.629 2.772 -0.0200 1.6088 -0.9163 41379TIP3 H234201 1.978 7.644 2.636 1.6583 -1.2932 -0.5271 41380TIP3 OH234202 6.179 3.902 19.995 -0.4285 -0.0094 0.0062 41380TIP3 H134203 6.086 3.924 19.994 -0.5250 0.2270 -3.7710 41380TIP3 H234204 6.188 3.835 19.927 2.2991 0.8677 -0.6251 41381TIP3 OH234205 0.463 4.550 22.241 0.2404 -0.2776 -0.1771 41381TIP3 H134206 0.466 4.511 22.154 0.5343 -0.0854 -0.2548 41381TIP3 H234207 0.535 4.614 22.242 0.0047 -0.0086 0.0744 41382TIP3 OH234208 6.768 0.256 20.614 0.6375 0.0596 -0.2685 41382TIP3 H134209 6.692 0.225 20.564 1.5542 -0.8664 -1.1543 41382TIP3 H234210 6.836 0.268 20.548 0.8574 2.3399 0.3107 41383TIP3 OH234211 7.276 10.948 2.285 0.0950 0.0035 0.6776 41383TIP3 H134212 7.365 10.971 2.310 -0.2968 0.7713 1.4177 41383TIP3 H234213 7.273 10.853 2.293 -0.0233 0.1549 3.8034 41384TIP3 OH234214 5.570 5.130 20.673 0.1167 -0.0444 0.2168 41384TIP3 H134215 5.553 5.178 20.592 -1.3925 0.7693 0.9812 41384TIP3 H234216 5.500 5.066 20.679 -1.5505 1.8160 2.2646 41385TIP3 OH234217 6.024 8.151 1.595 0.2053 -0.3068 0.1195 41385TIP3 H134218 5.959 8.146 1.664 -0.5378 1.2872 -0.4199 41385TIP3 H234219 5.984 8.206 1.528 1.4019 -0.7772 -1.0324 41386TIP3 OH234220 0.295 2.394 1.489 0.1336 -0.2945 -0.1067 41386TIP3 H134221 0.387 2.387 1.514 0.3693 0.5779 -0.6685 41386TIP3 H234222 0.255 2.313 1.518 0.5227 0.3756 2.5211 41387TIP3 OH234223 7.734 6.557 21.492 -0.7250 -0.3707 -0.6844 41387TIP3 H134224 7.804 6.622 21.484 -0.2816 -0.6906 0.3501 41387TIP3 H234225 7.664 6.590 21.437 -0.4572 0.9417 -0.2734 41388TIP3 OH234226 0.705 2.527 21.938 0.4602 -0.4357 0.2300 41388TIP3 H134227 0.729 2.434 21.946 0.2692 -0.6172 -1.1342 41388TIP3 H234228 0.632 2.537 21.999 0.7387 -1.0856 0.6848 41389TIP3 OH234229 9.667 6.052 20.632 -0.0586 -0.0205 -0.2301 41389TIP3 H134230 9.683 5.958 20.630 -0.2945 -0.0555 -0.9454 41389TIP3 H234231 9.593 6.065 20.573 -1.3937 0.3767 1.4649 41390TIP3 OH234232 8.424 10.271 20.197 0.0631 -0.4839 0.3912 41390TIP3 H134233 8.371 10.192 20.210 -0.4306 -0.0213 1.2604 41390TIP3 H234234 8.360 10.342 20.193 0.5003 -0.1141 -0.4209 41391TIP3 OH234235 5.853 1.623 21.138 -0.1609 0.0216 -0.0472 41391TIP3 H134236 5.811 1.651 21.057 0.0709 0.5903 0.0252 41391TIP3 H234237 5.945 1.610 21.115 -0.1401 -0.0485 0.0722 41392TIP3 OH234238 2.090 2.785 21.987 -0.1281 -0.5632 -0.5580 41392TIP3 H134239 2.089 2.690 21.975 -1.0734 -0.6711 0.2079 41392TIP3 H234240 2.074 2.820 21.899 0.4398 -1.1028 -0.8863 41393TIP3 OH234241 7.902 8.405 19.663 -0.0343 0.4397 0.3547 41393TIP3 H134242 7.810 8.412 19.640 -0.0656 0.9610 0.6362 41393TIP3 H234243 7.913 8.460 19.740 0.8072 1.5696 -0.5376 41394TIP3 OH234244 8.640 9.557 19.256 -0.6693 -0.1535 -0.3616 41394TIP3 H134245 8.570 9.599 19.305 -0.9553 -1.3350 0.2894 41394TIP3 H234246 8.677 9.626 19.202 0.8017 1.6376 2.7233 41395TIP3 OH234247 1.939 11.426 1.595 0.2289 -0.6828 0.0899 41395TIP3 H134248 1.899 11.353 1.547 0.4415 -0.5751 -0.2513 41395TIP3 H234249 1.934 11.500 1.534 0.7788 -0.6211 0.1184 41396TIP3 OH234250 5.083 0.560 3.263 -0.1596 -0.1788 0.0905 41396TIP3 H134251 5.119 0.638 3.304 1.1354 -0.6180 -0.1475 41396TIP3 H234252 5.141 0.489 3.292 -0.2781 -0.7712 -1.0562 41397TIP3 OH234253 11.529 10.385 21.211 -0.3211 0.2240 -0.2457 41397TIP3 H134254 11.505 10.293 21.214 -5.2134 1.2374 -0.5354 41397TIP3 H234255 11.545 10.409 21.302 1.6310 -0.9018 -0.2267 41398TIP3 OH234256 7.580 2.062 0.993 0.0829 -0.4701 0.3775 41398TIP3 H134257 7.591 2.086 1.085 -0.7842 0.0107 0.3677 41398TIP3 H234258 7.614 1.973 0.988 0.2375 -0.4680 1.1389 41399TIP3 OH234259 5.180 11.569 0.182 -0.1064 -0.0652 -0.1046 41399TIP3 H134260 5.209 11.547 0.094 1.1874 -0.0392 0.2970 41399TIP3 H234261 5.163 11.485 0.224 -2.2617 -0.0694 -0.8208 41400TIP3 OH234262 7.627 3.384 20.599 -0.1792 -0.3424 0.1197 41400TIP3 H134263 7.698 3.408 20.660 1.3032 -0.5655 -1.4459 41400TIP3 H234264 7.572 3.324 20.650 0.7890 -0.2128 1.3806 41401TIP3 OH234265 4.504 4.696 20.198 -0.6286 -0.6111 -0.1872 41401TIP3 H134266 4.501 4.791 20.211 1.3827 -0.3946 -0.8835 41401TIP3 H234267 4.435 4.678 20.134 0.3060 0.7366 -1.6517 41402TIP3 OH234268 8.922 8.322 0.199 0.2616 0.3234 0.0435 41402TIP3 H134269 8.856 8.302 0.266 0.4515 -0.3796 0.0287 41402TIP3 H234270 8.977 8.390 0.240 -0.0151 0.3721 0.3437 41403TIP3 OH234271 8.871 1.900 21.890 -0.2275 -0.3659 -0.1667 41403TIP3 H134272 8.783 1.909 21.853 -0.1113 1.6368 -0.0669 41403TIP3 H234273 8.905 1.989 21.894 1.3935 -0.9722 0.8544 41404TIP3 OH234274 2.437 6.612 21.932 -0.4857 -0.3995 -0.1664 41404TIP3 H134275 2.507 6.672 21.956 -0.2369 -0.5593 -0.4967 41404TIP3 H234276 2.418 6.564 22.013 -1.2129 0.6438 0.3105 41405TIP3 OH234277 2.846 5.480 0.532 -0.0521 0.3930 0.4922 41405TIP3 H134278 2.834 5.441 0.619 0.9994 -0.4490 0.2686 41405TIP3 H234279 2.911 5.425 0.489 -1.3954 0.1070 -1.2753 41406TIP3 OH234280 3.028 9.135 20.918 0.4336 -0.7830 0.2902 41406TIP3 H134281 2.957 9.199 20.904 0.4491 -1.0377 -1.1776 41406TIP3 H234282 3.022 9.077 20.842 2.4749 -0.5768 -0.0639 41407TIP3 OH234283 11.016 0.380 21.372 -0.1137 0.4912 0.1895 41407TIP3 H134284 11.094 0.354 21.323 -1.4595 -2.9943 -0.3748 41407TIP3 H234285 10.944 0.372 21.309 -1.4304 -0.6079 1.7401 41408TIP3 OH234286 3.665 3.420 19.174 0.7001 0.4166 -0.1966 41408TIP3 H134287 3.638 3.429 19.082 -0.6351 1.1592 0.2456 41408TIP3 H234288 3.629 3.335 19.201 0.8497 0.3275 -0.2746 41409TIP3 OH234289 8.155 9.555 2.188 -0.3847 -0.2248 0.3010 41409TIP3 H134290 8.094 9.485 2.163 -1.2142 0.8096 -0.6871 41409TIP3 H234291 8.230 9.543 2.130 0.5820 -1.7316 1.7734 41410TIP3 OH234292 7.465 9.940 0.559 0.0296 -0.1987 0.2859 41410TIP3 H134293 7.493 9.938 0.651 -1.8096 2.5786 1.0312 41410TIP3 H234294 7.411 10.019 0.552 2.1876 1.1726 -3.8353 41411TIP3 OH234295 8.095 1.385 20.904 0.2409 0.3455 0.2078 41411TIP3 H134296 8.112 1.303 20.951 0.4416 -0.2421 -0.8569 41411TIP3 H234297 8.179 1.432 20.906 0.4592 -0.0146 -0.1876 41412TIP3 OH234298 10.433 0.041 20.043 -0.6027 -0.0701 -0.1913 41412TIP3 H134299 10.435 -0.037 20.099 -0.7143 -0.0598 -0.1722 41412TIP3 H234300 10.356 0.090 20.074 0.7714 1.2321 1.4023 41413TIP3 OH234301 4.418 5.697 22.249 -0.0908 0.1220 -0.2926 41413TIP3 H134302 4.490 5.647 22.211 -0.4461 0.2398 -1.1301 41413TIP3 H234303 4.459 5.751 22.317 0.6805 0.5289 -1.0648 41414TIP3 OH234304 1.501 2.713 0.570 0.1884 -0.4674 0.0005 41414TIP3 H134305 1.552 2.670 0.639 0.4800 -1.8250 -1.0331 41414TIP3 H234306 1.459 2.642 0.522 -0.2586 0.4644 -1.0436 41415TIP3 OH234307 5.257 8.262 3.001 0.1345 0.0921 0.1452 41415TIP3 H134308 5.276 8.258 2.908 0.1709 -1.9465 0.1840 41415TIP3 H234309 5.335 8.301 3.041 -0.2621 1.8558 -0.7339 41416TIP3 OH234310 1.865 8.656 19.441 -0.2884 -0.4670 0.2777 41416TIP3 H134311 1.915 8.587 19.485 -0.2398 -0.2291 0.6029 41416TIP3 H234312 1.817 8.611 19.372 0.2101 -0.7348 0.0975 41417TIP3 OH234313 8.969 10.444 -0.015 -0.4821 0.1825 -0.4656 41417TIP3 H134314 9.042 10.390 0.017 0.8424 1.8964 -0.4211 41417TIP3 H234315 8.929 10.479 0.064 0.3123 1.2757 -0.5114 41418TIP3 OH234316 2.456 0.523 0.037 -0.5472 0.1213 0.2006 41418TIP3 H134317 2.540 0.509 -0.007 -0.8346 2.1777 -1.1361 41418TIP3 H234318 2.397 0.459 -0.002 0.3230 -1.2197 1.0165 41419TIP3 OH234319 4.444 8.279 22.155 -0.1042 0.4210 -0.3701 41419TIP3 H134320 4.492 8.298 22.075 0.8130 0.0016 0.0655 41419TIP3 H234321 4.431 8.185 22.154 -0.0464 0.4071 -0.0031 41420TIP3 OH234322 7.736 8.923 19.886 0.5522 -0.1480 0.3857 41420TIP3 H134323 7.784 8.889 19.810 1.6887 -0.4379 1.1974 41420TIP3 H234324 7.796 8.909 19.959 -1.0487 -1.0887 1.5611 41421TIP3 OH234325 4.331 4.769 1.195 0.4124 -0.7232 -0.3398 41421TIP3 H134326 4.259 4.827 1.172 1.3118 1.9839 2.9018 41421TIP3 H234327 4.293 4.705 1.255 0.4270 -0.2558 0.1651 41422TIP3 OH234328 3.585 10.514 19.601 0.2630 -0.1396 -0.0002 41422TIP3 H134329 3.639 10.593 19.603 -0.1948 0.1730 0.1056 41422TIP3 H234330 3.599 10.478 19.513 -0.2394 0.5581 -0.3681 41423TIP3 OH234331 11.068 8.522 20.784 -0.0223 0.1359 -0.6721 41423TIP3 H134332 11.127 8.593 20.760 -1.4945 1.8634 0.5912 41423TIP3 H234333 11.049 8.536 20.876 -2.4408 -0.3292 -1.0468 41424TIP3 OH234334 1.937 1.278 0.614 0.2339 0.4476 0.0618 41424TIP3 H134335 1.928 1.366 0.651 1.3216 0.4818 0.2807 41424TIP3 H234336 1.855 1.234 0.637 -0.2120 1.3182 0.1783 41425TIP3 OH234337 1.677 9.808 20.722 -0.2684 -0.8432 0.5687 41425TIP3 H134338 1.699 9.779 20.811 -0.7400 -0.7908 0.7057 41425TIP3 H234339 1.654 9.727 20.676 -0.9020 -0.7807 0.7552 41426TIP3 OH234340 1.807 6.989 2.823 -0.3331 -0.4830 -0.3390 41426TIP3 H134341 1.714 6.969 2.837 -0.5736 0.8401 0.0947 41426TIP3 H234342 1.810 7.026 2.734 -0.3371 0.0381 -0.1297 41427TIP3 OH234343 3.367 0.769 19.324 -0.1359 0.1864 0.1008 41427TIP3 H134344 3.319 0.849 19.304 -1.6735 -0.5916 0.5173 41427TIP3 H234345 3.399 0.781 19.413 -1.5699 -0.2002 0.6868 41428TIP3 OH234346 8.944 11.261 1.903 -0.1793 -0.4369 -0.0261 41428TIP3 H134347 9.002 11.211 1.846 -0.0668 -2.0811 1.4796 41428TIP3 H234348 8.883 11.305 1.842 0.8527 -0.9321 -1.4652 41429TIP3 OH234349 8.432 9.957 0.940 0.4768 0.6751 -0.1497 41429TIP3 H134350 8.464 9.877 0.899 -0.5983 0.2974 -0.2705 41429TIP3 H234351 8.507 9.988 0.992 0.2083 -1.6975 1.8303 41430TIP3 OH234352 8.546 3.036 3.139 0.1443 -0.3409 0.7691 41430TIP3 H134353 8.590 2.986 3.208 1.4750 0.6874 0.6993 41430TIP3 H234354 8.615 3.089 3.100 -0.7405 -0.3226 -0.8505 41431TIP3 OH234355 11.068 0.023 21.374 0.2377 -0.5515 -0.0684 41431TIP3 H134356 11.044 0.072 21.453 1.9617 0.5312 -0.1640 41431TIP3 H234357 11.041 0.080 21.302 0.1672 -0.7918 -0.2309 41432TIP3 OH234358 3.406 9.370 1.126 0.4933 0.4671 -0.0998 41432TIP3 H134359 3.361 9.341 1.047 -0.1251 1.7020 -0.2188 41432TIP3 H234360 3.378 9.307 1.193 0.0375 0.1431 -0.5817 41433TIP3 OH234361 2.024 0.225 0.126 0.0503 -0.1082 -0.1043 41433TIP3 H134362 1.960 0.169 0.083 -0.7912 -0.5303 1.5975 41433TIP3 H234363 2.020 0.308 0.080 -0.2768 -0.7556 -1.2714 41434TIP3 OH234364 3.590 5.467 19.440 0.0656 0.4329 -0.8336 41434TIP3 H134365 3.545 5.547 19.413 -1.4326 0.0101 0.2341 41434TIP3 H234366 3.519 5.404 19.455 1.2435 -1.3296 -2.3026 41435TIP3 OH234367 4.550 3.517 1.670 0.3830 -0.4128 0.3525 41435TIP3 H134368 4.487 3.499 1.740 -0.0469 0.2780 0.1507 41435TIP3 H234369 4.537 3.446 1.608 -0.1968 -0.2782 0.3154 41436TIP3 OH234370 3.830 0.670 21.286 -0.4630 -0.3148 0.3881 41436TIP3 H134371 3.921 0.674 21.315 -0.5294 -1.5852 0.8557 41436TIP3 H234372 3.811 0.576 21.281 -1.9582 -0.0737 0.9964 41437TIP3 OH234373 7.265 7.067 21.500 0.3968 0.4445 0.1917 41437TIP3 H134374 7.187 7.022 21.468 0.9924 -0.7481 0.3452 41437TIP3 H234375 7.279 7.139 21.439 -0.5366 0.3648 -0.1196 41438TIP3 OH234376 8.057 1.133 21.003 0.4645 -0.6149 -0.5562 41438TIP3 H134377 8.071 1.050 21.049 2.5424 0.3110 0.6074 41438TIP3 H234378 7.975 1.166 21.038 1.0840 -0.8152 1.1883 41439TIP3 OH234379 8.871 2.917 21.474 -0.1626 -0.0777 -0.5294 41439TIP3 H134380 8.796 2.863 21.450 -0.3744 0.0554 -0.1823 41439TIP3 H234381 8.921 2.928 21.393 -1.0325 0.6350 -0.9847 41440TIP3 OH234382 1.913 4.404 20.255 0.4885 0.0827 0.3400 41440TIP3 H134383 1.948 4.481 20.299 -1.3098 0.0144 2.0329 41440TIP3 H234384 1.853 4.365 20.319 2.0652 -3.3185 -0.0637 41441TIP3 OH234385 0.475 6.541 20.389 -0.1805 -0.2841 0.3243 41441TIP3 H134386 0.508 6.476 20.451 0.3628 -0.5761 -0.2738 41441TIP3 H234387 0.381 6.524 20.384 -0.0492 -0.9772 0.2123 41442TIP3 OH234388 0.632 5.864 0.437 0.3072 0.5339 -0.3573 41442TIP3 H134389 0.574 5.899 0.504 -0.3726 1.2817 -1.3163 41442TIP3 H234390 0.643 5.772 0.462 -2.2444 0.0271 -0.7423 41443TIP3 OH234391 1.759 3.683 3.170 0.1841 0.1573 0.4052 41443TIP3 H134392 1.831 3.623 3.146 -0.4949 0.2566 -2.1255 41443TIP3 H234393 1.784 3.716 3.257 2.2540 -1.2177 0.4132 41444TIP3 OH234394 5.367 10.059 20.564 0.1450 -0.2392 0.1401 41444TIP3 H134395 5.300 10.084 20.501 -0.2042 1.6414 1.1872 41444TIP3 H234396 5.401 9.975 20.532 -0.6934 0.1841 -1.9719 41445TIP3 OH234397 0.092 11.141 21.992 -0.3540 0.1595 -0.0999 41445TIP3 H134398 0.115 11.173 21.905 2.4495 1.5590 1.0309 41445TIP3 H234399 0.048 11.216 22.033 1.4998 0.8277 0.7876 41446TIP3 OH234400 3.684 10.501 20.424 0.4591 0.1872 0.2858 41446TIP3 H134401 3.678 10.520 20.330 -1.0130 -1.4996 -0.0220 41446TIP3 H234402 3.613 10.552 20.463 1.6728 1.6570 0.6766 41447TIP3 OH234403 4.819 2.737 2.771 -0.4180 0.0633 0.1591 41447TIP3 H134404 4.741 2.735 2.715 -0.2577 -1.0586 -0.0540 41447TIP3 H234405 4.791 2.694 2.852 -0.0602 -0.2682 0.1143 41448TIP3 OH234406 6.432 10.263 22.076 -0.3593 0.4969 0.1566 41448TIP3 H134407 6.494 10.334 22.059 0.0206 0.2489 0.4953 41448TIP3 H234408 6.437 10.208 21.997 1.7784 -0.9272 1.1734 41449TIP3 OH234409 8.306 1.795 2.625 0.1290 -0.1934 0.2680 41449TIP3 H134410 8.350 1.866 2.580 -2.3848 -0.5624 -3.1434 41449TIP3 H234411 8.313 1.720 2.566 -2.1686 -1.1316 1.0695 41450TIP3 OH234412 1.105 0.708 20.988 -0.3930 -0.1179 -0.4007 41450TIP3 H134413 1.115 0.723 21.082 1.4137 -0.7361 -0.4563 41450TIP3 H234414 1.040 0.773 20.960 -0.9195 0.1064 1.2491 41451TIP3 OH234415 0.994 1.714 18.513 -0.1560 -0.0210 0.0877 41451TIP3 H134416 1.011 1.622 18.491 1.2437 0.0570 0.7754 41451TIP3 H234417 1.062 1.763 18.467 0.8270 0.4116 1.9109 41452TIP3 OH234418 8.637 8.923 19.782 0.6358 -0.2731 -0.5736 41452TIP3 H134419 8.688 8.868 19.842 0.3990 1.1555 1.0328 41452TIP3 H234420 8.683 9.007 19.782 -0.7220 0.5016 -0.4642 41453TIP3 OH234421 4.691 0.130 19.962 -0.3931 -0.0703 0.0861 41453TIP3 H134422 4.623 0.104 19.899 1.7452 -1.5081 -1.7678 41453TIP3 H234423 4.690 0.226 19.960 -0.4772 -0.0579 -2.1170 41454TIP3 OH234424 3.629 8.648 20.893 -0.0706 -0.0314 0.1410 41454TIP3 H134425 3.647 8.557 20.920 -0.9935 0.0193 0.9502 41454TIP3 H234426 3.672 8.656 20.808 0.1963 -1.1655 0.1540 41455TIP3 OH234427 9.206 1.706 18.597 -0.2522 0.3223 0.2420 41455TIP3 H134428 9.263 1.671 18.666 -0.3158 1.1510 0.7315 41455TIP3 H234429 9.251 1.785 18.568 -0.5531 0.3221 -0.2251 41456TIP3 OH234430 1.468 2.927 21.159 -0.6786 -0.2148 -0.1766 41456TIP3 H134431 1.482 2.969 21.074 1.2329 1.7407 0.9949 41456TIP3 H234432 1.511 2.842 21.151 0.8751 0.5904 -0.6876 41457TIP3 OH234433 11.096 9.019 2.260 -0.5404 -0.1767 -0.5809 41457TIP3 H134434 11.085 9.027 2.355 0.5623 -1.8299 -0.2622 41457TIP3 H234435 11.190 9.006 2.248 -0.7465 -0.6048 -1.8417 41458TIP3 OH234436 5.449 7.982 1.238 -0.3724 0.2126 -0.0827 41458TIP3 H134437 5.508 8.006 1.167 1.0536 -0.5240 0.8099 41458TIP3 H234438 5.406 7.902 1.207 2.2565 -1.7113 0.8596 41459TIP3 OH234439 5.356 4.998 21.736 0.0298 0.4654 -0.2199 41459TIP3 H134440 5.438 5.040 21.710 0.5123 -0.2472 0.1219 41459TIP3 H234441 5.382 4.927 21.794 -0.4211 -2.3650 -3.1588 41460TIP3 OH234442 8.990 7.980 20.538 0.6280 0.3130 0.1148 41460TIP3 H134443 9.061 7.960 20.599 0.7912 -1.4037 -0.5788 41460TIP3 H234444 9.035 8.014 20.460 0.6614 -0.2245 -0.1058 41461TIP3 OH234445 1.927 4.899 18.876 -0.0437 -0.0253 0.7093 41461TIP3 H134446 1.851 4.948 18.847 0.1714 0.6160 1.2220 41461TIP3 H234447 1.998 4.929 18.820 -0.1120 -0.4630 0.3782 41462TIP3 OH234448 2.247 8.033 18.768 -0.3186 -0.2545 -0.0204 41462TIP3 H134449 2.183 7.967 18.743 -2.2814 1.6759 -0.4592 41462TIP3 H234450 2.250 8.029 18.864 0.3156 -1.5850 -0.0846 41463TIP3 OH234451 2.976 9.178 21.674 0.6344 0.4116 0.0708 41463TIP3 H134452 2.892 9.150 21.711 0.9397 0.8275 1.1304 41463TIP3 H234453 2.988 9.124 21.597 -1.4695 1.5687 -1.1698 41464TIP3 OH234454 1.950 0.800 1.650 -0.4910 -0.0255 -0.0462 41464TIP3 H134455 1.916 0.862 1.586 0.2517 0.7648 0.2936 41464TIP3 H234456 2.034 0.838 1.678 -1.3916 0.3768 2.3640 41465TIP3 OH234457 7.577 9.027 18.996 -0.2877 0.1396 0.3738 41465TIP3 H134458 7.518 8.957 18.969 -0.1114 -0.3433 1.2062 41465TIP3 H234459 7.654 9.017 18.940 -0.6138 0.2128 -0.0977 41466TIP3 OH234460 1.507 7.568 0.022 -0.2456 0.0689 0.6798 41466TIP3 H134461 1.585 7.607 0.063 0.2457 -1.5429 1.3527 41466TIP3 H234462 1.518 7.474 0.034 -0.7525 -0.4179 -2.0014 41467TIP3 OH234463 0.491 4.754 3.918 0.3779 -0.0183 -0.3639 41467TIP3 H134464 0.533 4.839 3.902 -0.2080 0.2017 -0.7526 41467TIP3 H234465 0.529 4.696 3.853 -0.1098 0.2432 -0.8846 41468TIP3 OH234466 2.369 2.083 1.473 -0.4957 0.0367 0.1171 41468TIP3 H134467 2.319 2.148 1.423 -0.4030 -0.0589 -0.1021 41468TIP3 H234468 2.344 2.098 1.564 1.0280 1.7061 0.3002 41469TIP3 OH234469 5.466 8.841 21.024 0.1384 0.0353 0.0985 41469TIP3 H134470 5.555 8.848 20.992 0.2594 1.6829 0.7226 41469TIP3 H234471 5.468 8.768 21.086 0.9186 -0.2553 -0.2612 41470TIP3 OH234472 9.832 1.201 1.752 0.0422 -0.3536 -0.3742 41470TIP3 H134473 9.858 1.283 1.709 -0.5367 -0.4003 -0.8292 41470TIP3 H234474 9.915 1.162 1.781 0.3968 -0.0383 -0.9367 41471TIP3 OH234475 5.069 1.545 19.661 0.0284 0.5909 0.0366 41471TIP3 H134476 5.030 1.612 19.605 -0.0478 -1.1933 -2.1928 41471TIP3 H234477 4.996 1.511 19.713 -0.8797 -0.6797 -1.9586 41472TIP3 OH234478 7.149 5.251 19.978 0.1124 0.9697 -0.1711 41472TIP3 H134479 7.121 5.291 20.060 -2.3680 -0.6195 -0.1395 41472TIP3 H234480 7.201 5.176 20.004 0.5336 1.2833 -0.1019 41473TIP3 OH234481 2.372 1.476 21.886 -0.1965 -0.1158 -0.3726 41473TIP3 H134482 2.458 1.461 21.848 0.4941 3.3282 -0.4210 41473TIP3 H234483 2.375 1.432 21.971 2.5586 1.8441 0.6891 41474TIP3 OH234484 1.301 9.116 20.256 -0.1178 0.0440 0.2212 41474TIP3 H134485 1.345 9.038 20.290 1.1229 0.8195 0.4890 41474TIP3 H234486 1.209 9.090 20.247 0.4842 -1.8722 -1.0266 41475TIP3 OH234487 5.197 5.932 3.601 0.7643 -0.1834 0.2894 41475TIP3 H134488 5.213 5.852 3.552 1.1090 0.0787 -0.0282 41475TIP3 H234489 5.233 5.914 3.688 -1.0912 -1.1577 0.9002 41476TIP3 OH234490 1.700 6.113 19.443 0.3844 0.0783 0.0636 41476TIP3 H134491 1.677 6.036 19.392 1.8803 0.2583 -0.9538 41476TIP3 H234492 1.651 6.184 19.403 0.7387 0.0371 -0.4473 41477TIP3 OH234493 4.976 1.006 22.264 0.0080 0.2947 0.2499 41477TIP3 H134494 4.917 1.077 22.241 -0.3862 0.6677 2.2059 41477TIP3 H234495 4.965 0.996 22.359 0.2001 -2.2395 0.0759 41478TIP3 OH234496 4.779 8.139 22.323 0.1817 -0.0680 -0.3658 41478TIP3 H134497 4.858 8.085 22.328 0.3867 0.2708 0.2452 41478TIP3 H234498 4.810 8.224 22.291 0.8310 1.3612 3.4630 41479TIP3 OH234499 4.518 5.681 21.934 1.1363 0.3402 0.3481 41479TIP3 H134500 4.465 5.681 21.854 -0.6078 1.8149 1.4164 41479TIP3 H234501 4.525 5.589 21.958 -1.7342 0.0884 0.5735 41480TIP3 OH234502 5.843 1.527 21.487 0.0900 0.0339 0.8788 41480TIP3 H134503 5.866 1.478 21.565 -0.0030 -0.1555 0.7871 41480TIP3 H234504 5.882 1.479 21.415 0.5957 0.4772 0.8497 41481TIP3 OH234505 5.434 0.957 2.069 0.0099 0.1599 -0.2347 41481TIP3 H134506 5.432 1.049 2.095 -0.5534 -0.2089 1.1302 41481TIP3 H234507 5.467 0.911 2.146 0.0526 -0.8093 -0.8155 41482TIP3 OH234508 8.699 5.870 0.311 -0.8123 0.0851 0.6678 41482TIP3 H134509 8.732 5.938 0.254 0.5681 -0.6370 0.5669 41482TIP3 H234510 8.743 5.790 0.282 0.1643 -0.2597 2.9060 41483TIP3 OH234511 9.612 9.491 0.853 -0.2168 -0.7579 -0.0591 41483TIP3 H134512 9.526 9.515 0.819 1.2201 1.4083 -2.6026 41483TIP3 H234513 9.631 9.406 0.812 -1.0942 -1.2693 0.5502 41484TIP3 OH234514 6.828 4.383 2.654 0.1326 -0.3828 -0.5198 41484TIP3 H134515 6.869 4.409 2.736 -0.1727 -1.3162 -0.0549 41484TIP3 H234516 6.832 4.287 2.654 -0.2090 -0.4123 -1.4177 41485TIP3 OH234517 3.484 8.748 21.343 1.2963 -0.1164 -0.3264 41485TIP3 H134518 3.445 8.693 21.411 0.1317 -0.6059 -1.3646 41485TIP3 H234519 3.411 8.797 21.306 1.5150 -1.3936 -2.6187 41486TIP3 OH234520 8.100 0.187 20.712 -0.4042 -0.0699 -0.0296 41486TIP3 H134521 8.097 0.282 20.725 -1.9694 0.0122 -0.6521 41486TIP3 H234522 8.154 0.175 20.634 1.2627 0.1469 1.0546 41487TIP3 OH234523 2.866 4.818 21.029 -0.1051 0.0652 0.5151 41487TIP3 H134524 2.935 4.814 21.096 0.2559 -1.1978 0.0862 41487TIP3 H234525 2.875 4.906 20.991 -0.2642 0.7756 2.0451 41488TIP3 OH234526 3.300 10.523 18.764 0.8700 0.5791 -0.7277 41488TIP3 H134527 3.395 10.509 18.759 1.0631 0.9579 1.2561 41488TIP3 H234528 3.272 10.472 18.840 -0.1194 2.2908 0.1279 41489TIP3 OH234529 2.376 7.004 2.869 0.3304 -1.1183 0.1363 41489TIP3 H134530 2.395 7.097 2.870 -0.5779 -0.9189 0.9677 41489TIP3 H234531 2.457 6.962 2.840 0.4471 -0.0138 -1.2275 41490TIP3 OH234532 11.393 8.896 21.058 -0.3086 0.2076 0.0255 41490TIP3 H134533 11.428 8.962 20.999 0.8104 2.3866 2.9024 41490TIP3 H234534 11.464 8.832 21.067 -0.2775 0.1594 -0.5586 41491TIP3 OH234535 6.358 5.760 1.466 0.0371 -0.7856 0.7863 41491TIP3 H134536 6.443 5.786 1.503 -0.6456 1.6659 0.7745 41491TIP3 H234537 6.377 5.738 1.375 0.5204 0.9271 0.4386 41492TIP3 OH234538 8.906 8.800 1.404 0.3451 -0.3028 -0.6684 41492TIP3 H134539 8.993 8.805 1.363 0.0798 -0.1871 -1.2274 41492TIP3 H234540 8.879 8.710 1.392 0.7634 -0.5697 0.3037 41493TIP3 OH234541 9.223 6.987 3.118 -0.2502 -0.4944 -0.4996 41493TIP3 H134542 9.284 6.925 3.078 0.1197 -2.3511 2.6612 41493TIP3 H234543 9.191 6.943 3.197 -1.7902 2.4458 0.6810 41494TIP3 OH234544 4.405 1.109 20.634 -0.3126 -0.4577 0.2489 41494TIP3 H134545 4.404 1.013 20.636 0.6557 -0.4639 0.6310 41494TIP3 H234546 4.468 1.131 20.565 -0.7487 -0.0866 -0.0398 41495TIP3 OH234547 8.100 0.781 19.446 -0.0399 0.3738 -0.1643 41495TIP3 H134548 8.015 0.819 19.423 -0.4756 -0.4690 -0.0002 41495TIP3 H234549 8.114 0.712 19.381 1.0093 1.1765 -0.8070 41496TIP3 OH234550 5.000 10.428 1.318 -0.3049 -0.1751 0.3124 41496TIP3 H134551 5.046 10.344 1.314 -0.4207 -0.2183 -0.1231 41496TIP3 H234552 4.909 10.406 1.299 -0.0218 0.3117 -1.8537 41497TIP3 OH234553 4.920 1.948 21.662 0.0638 0.1623 0.4710 41497TIP3 H134554 4.934 2.033 21.702 2.4047 0.2837 -0.4658 41497TIP3 H234555 4.941 1.885 21.731 2.8288 0.3820 -0.0471 41498TIP3 OH234556 0.887 5.452 18.698 0.3344 -0.5587 0.1644 41498TIP3 H134557 0.853 5.542 18.703 0.2475 -0.5023 -1.0983 41498TIP3 H234558 0.969 5.460 18.650 -0.3474 -1.2910 -1.2011 41499TIP3 OH234559 9.373 2.239 21.054 -0.2353 -0.0014 -0.1537 41499TIP3 H134560 9.346 2.259 21.143 0.4319 0.3501 -0.0208 41499TIP3 H234561 9.390 2.145 21.054 -0.6683 -0.0811 -0.0323 41500TIP3 OH234562 10.991 4.553 20.529 0.2091 0.6816 -0.4295 41500TIP3 H134563 10.951 4.467 20.545 0.0549 0.5849 -1.3014 41500TIP3 H234564 10.958 4.579 20.443 1.6677 0.8065 -0.9720 41501TIP3 OH234565 2.665 10.657 20.245 0.1933 -0.4294 0.3121 41501TIP3 H134566 2.600 10.595 20.279 0.1119 -0.1380 0.7034 41501TIP3 H234567 2.615 10.717 20.190 0.5588 -1.7811 -1.5504 41502TIP3 OH234568 8.032 6.702 20.805 -0.0477 0.1875 -0.1997 41502TIP3 H134569 7.939 6.687 20.787 0.4087 -1.4187 -1.4866 41502TIP3 H234570 8.044 6.672 20.896 -0.7032 -0.0243 -0.1794 41503TIP3 OH234571 2.292 2.714 1.618 -0.1559 -0.1589 0.3217 41503TIP3 H134572 2.350 2.644 1.589 0.2054 -0.5302 1.8817 41503TIP3 H234573 2.339 2.757 1.689 -1.5678 -0.1429 1.2812 41504TIP3 OH234574 3.799 10.064 2.628 0.2946 0.3611 -0.5987 41504TIP3 H134575 3.808 10.142 2.572 -1.2364 0.5917 -0.5605 41504TIP3 H234576 3.752 10.001 2.574 -0.6238 0.3523 0.1798 41505TIP3 OH234577 1.270 10.057 19.150 0.0637 0.1228 -0.0693 41505TIP3 H134578 1.207 10.007 19.098 2.4447 -0.1799 -2.9013 41505TIP3 H234579 1.224 10.075 19.232 -2.7740 -2.1726 -0.9837 41506TIP3 OH234580 9.493 9.060 21.725 -0.4443 -0.2818 -0.5025 41506TIP3 H134581 9.412 9.019 21.695 -0.4248 -1.9331 1.5010 41506TIP3 H234582 9.470 9.103 21.807 0.8721 -1.7932 0.7372 41507TIP3 OH234583 0.144 0.554 20.875 0.1958 0.7105 -0.1553 41507TIP3 H134584 0.199 0.631 20.889 -1.0484 1.2937 2.0549 41507TIP3 H234585 0.178 0.488 20.936 -2.2318 1.5337 2.2783 41508TIP3 OH234586 1.457 10.411 22.170 -0.1347 0.3557 -0.0109 41508TIP3 H134587 1.468 10.448 22.257 0.4804 0.3451 -0.0821 41508TIP3 H234588 1.363 10.395 22.163 -0.0645 -0.7205 1.0964 41509TIP3 OH234589 3.908 8.349 1.234 -0.2564 0.4325 -0.0099 41509TIP3 H134590 3.880 8.394 1.313 -1.1494 1.4306 -0.8691 41509TIP3 H234591 3.989 8.392 1.208 0.1444 -0.0273 0.4528 41510TIP3 OH234592 2.893 5.847 3.346 0.4978 0.3919 -0.6172 41510TIP3 H134593 2.988 5.846 3.337 0.4168 1.5595 -1.9237 41510TIP3 H234594 2.877 5.828 3.438 1.8692 -2.6995 -0.8663 41511TIP3 OH234595 4.898 6.108 3.752 -0.0420 0.4892 0.3181 41511TIP3 H134596 4.821 6.105 3.809 0.0296 1.0639 0.4466 41511TIP3 H234597 4.903 6.198 3.721 -0.8339 -0.0903 -1.6587 41512TIP3 OH234598 9.056 6.855 19.996 -0.3312 0.2450 0.4734 41512TIP3 H134599 9.010 6.935 20.023 -0.4961 -0.3700 2.1513 41512TIP3 H234600 9.084 6.815 20.078 2.4324 0.0993 -0.4479 41513TIP3 OH234601 7.734 4.624 0.153 -0.3372 -0.2819 0.0771 41513TIP3 H134602 7.689 4.569 0.089 -1.0299 1.5134 -1.0574 41513TIP3 H234603 7.740 4.710 0.111 -0.0441 0.7447 2.1043 41514TIP3 OH234604 7.422 6.137 3.733 -0.5187 0.2071 0.3568 41514TIP3 H134605 7.340 6.181 3.709 -0.5705 -0.3518 -0.5471 41514TIP3 H234606 7.469 6.202 3.785 -0.3399 1.5858 -1.4058 41515TIP3 OH234607 6.007 7.462 1.315 0.1634 0.6056 0.0849 41515TIP3 H134608 5.926 7.513 1.306 0.5714 1.5662 1.4223 41515TIP3 H234609 6.063 7.518 1.369 2.0380 0.3241 -1.4705 41516TIP3 OH234610 11.276 9.524 1.184 0.3599 0.4564 0.3233 41516TIP3 H134611 11.303 9.522 1.092 -0.3658 -2.3298 0.0853 41516TIP3 H234612 11.248 9.435 1.203 -2.1587 1.5429 2.4692 41517TIP3 OH234613 0.478 4.263 22.279 0.1791 0.2445 -0.6406 41517TIP3 H134614 0.519 4.348 22.292 0.2506 0.2345 -0.8031 41517TIP3 H234615 0.533 4.202 22.328 0.5482 0.1807 -1.1275 41518TIP3 OH234616 1.298 6.202 21.342 0.3320 0.4615 -0.3870 41518TIP3 H134617 1.312 6.126 21.397 -0.9835 0.5017 0.0334 41518TIP3 H234618 1.236 6.173 21.275 0.4016 0.9558 -0.6760 41519TIP3 OH234619 8.238 5.313 21.149 -0.7438 0.2194 0.3072 41519TIP3 H134620 8.295 5.326 21.073 -1.0792 -1.7113 -0.3442 41519TIP3 H234621 8.299 5.296 21.222 -0.4469 0.3950 0.1031 41520TIP3 OH234622 6.304 6.456 2.986 0.0841 0.3117 -0.4056 41520TIP3 H134623 6.246 6.390 3.025 -0.4612 1.8144 1.4902 41520TIP3 H234624 6.383 6.407 2.961 0.6696 -0.8069 3.0288 41521TIP3 OH234625 8.818 4.666 0.759 -0.2508 -0.3564 0.1919 41521TIP3 H134626 8.868 4.707 0.687 -0.7591 0.7238 0.4318 41521TIP3 H234627 8.840 4.719 0.836 -2.2000 0.5297 0.1897 41522TIP3 OH234628 1.302 10.905 1.752 -0.1403 -0.4310 -0.0448 41522TIP3 H134629 1.245 10.927 1.825 0.2697 1.1744 -0.1748 41522TIP3 H234630 1.242 10.890 1.678 -0.4558 2.3071 -0.4632 41523TIP3 OH234631 10.143 0.576 20.061 0.0170 -0.0984 0.0242 41523TIP3 H134632 10.149 0.526 19.980 -0.0828 -1.8350 1.0279 41523TIP3 H234633 10.233 0.596 20.084 0.1421 -0.7456 0.1279 41524TIP3 OH234634 5.512 9.728 22.151 0.0666 0.0106 0.9203 41524TIP3 H134635 5.509 9.823 22.165 -2.1867 -0.0923 1.4157 41524TIP3 H234636 5.445 9.693 22.210 0.3694 -1.8315 0.2127 41525TIP3 OH234637 2.201 2.138 0.099 -0.4184 -0.2777 0.3027 41525TIP3 H134638 2.294 2.155 0.080 -0.1925 -1.7115 -0.0225 41525TIP3 H234639 2.162 2.119 0.014 -1.0502 0.4674 0.4219 41526TIP3 OH234640 1.052 8.903 20.482 -0.5206 -0.4115 -0.1673 41526TIP3 H134641 0.960 8.877 20.484 -0.8177 0.4611 -1.2113 41526TIP3 H234642 1.051 8.998 20.497 0.1832 -0.3498 -0.4529 41527TIP3 OH234643 7.426 0.673 22.081 0.4614 -0.4790 0.0373 41527TIP3 H134644 7.489 0.744 22.091 0.1057 -0.2354 0.5993 41527TIP3 H234645 7.401 0.650 22.171 1.0646 -1.7637 -0.1025 41528TIP3 OH234646 8.438 1.616 21.739 0.2166 0.4360 -0.1500 41528TIP3 H134647 8.408 1.649 21.824 -0.9166 1.7556 -1.0224 41528TIP3 H234648 8.377 1.654 21.675 2.0818 0.9271 -1.7412 41529TIP3 OH234649 5.814 5.507 20.353 0.0744 -0.0010 -0.6837 41529TIP3 H134650 5.827 5.597 20.323 0.8049 0.8793 1.9426 41529TIP3 H234651 5.732 5.479 20.311 -0.8813 2.3801 -0.5722 41530TIP3 OH234652 10.350 0.890 0.647 -0.0974 0.1958 -0.0511 41530TIP3 H134653 10.391 0.828 0.586 -1.9020 0.9368 -2.1726 41530TIP3 H234654 10.329 0.966 0.593 -0.9696 1.2878 1.7326 41531TIP3 OH234655 8.253 9.558 20.598 0.1829 -0.1248 -0.7488 41531TIP3 H134656 8.181 9.514 20.553 -0.0367 0.3285 -0.8466 41531TIP3 H234657 8.304 9.598 20.527 1.1331 -1.3133 -0.7710 41532TIP3 OH234658 3.924 10.151 20.122 0.2863 -0.5020 -0.0899 41532TIP3 H134659 3.843 10.190 20.154 -0.3461 -2.5914 1.0757 41532TIP3 H234660 3.941 10.195 20.039 -1.3234 0.8837 0.2620 41533TIP3 OH234661 5.362 0.554 20.880 0.3283 -0.4796 -0.0153 41533TIP3 H134662 5.386 0.638 20.839 2.3270 -1.2853 -0.6510 41533TIP3 H234663 5.277 0.570 20.921 0.3223 1.6406 -0.7356 41534TIP3 OH234664 3.062 6.456 1.494 -0.6343 0.1417 -0.1012 41534TIP3 H134665 2.984 6.454 1.549 -1.6425 0.8666 -1.4569 41534TIP3 H234666 3.048 6.388 1.429 -0.4296 0.7031 -0.7431 41535TIP3 OH234667 8.986 5.140 22.178 0.2454 -0.0283 0.2831 41535TIP3 H134668 9.047 5.074 22.211 -0.6188 -0.2542 1.5014 41535TIP3 H234669 8.923 5.151 22.249 -0.4662 1.0405 -0.4965 41536TIP3 OH234670 5.436 9.645 18.704 -0.0269 -0.2814 0.2956 41536TIP3 H134671 5.367 9.611 18.761 -0.2315 0.9342 0.8115 41536TIP3 H234672 5.406 9.625 18.616 0.0138 -1.6739 0.5769 41537TIP3 OH234673 4.063 9.945 18.729 0.1477 0.2846 0.2731 41537TIP3 H134674 3.983 9.915 18.772 0.4932 -0.0758 0.6775 41537TIP3 H234675 4.132 9.890 18.766 0.4940 0.1420 -0.5450 41538TIP3 OH234676 4.173 6.165 2.989 -0.0479 0.2784 0.2248 41538TIP3 H134677 4.243 6.160 3.055 0.4272 -0.3814 -0.3153 41538TIP3 H234678 4.132 6.078 2.992 0.5719 -0.0788 -0.9833 41539TIP3 OH234679 5.796 0.080 20.244 -0.5859 -0.0269 -0.4189 41539TIP3 H134680 5.817 0.114 20.331 -0.3601 -0.0558 -0.4615 41539TIP3 H234681 5.738 0.145 20.206 -0.4871 0.1078 -0.3399 41540TIP3 OH234682 3.195 2.855 19.963 -0.2077 -0.0473 0.2455 41540TIP3 H134683 3.218 2.891 19.878 0.3376 -1.3642 -0.1891 41540TIP3 H234684 3.190 2.761 19.949 -1.3946 -0.1898 1.3789 41541TIP3 OH234685 3.671 9.158 20.213 -0.9337 -0.0278 1.1702 41541TIP3 H134686 3.659 9.196 20.300 3.5540 -0.1184 2.0285 41541TIP3 H234687 3.676 9.064 20.228 1.5781 0.0588 1.1728 41542TIP3 OH234688 6.942 5.806 21.210 -0.3566 0.5083 -0.3625 41542TIP3 H134689 6.996 5.727 21.219 -0.1198 0.3171 -2.7620 41542TIP3 H234690 6.860 5.775 21.172 -0.7143 1.2691 -0.2238 41543TIP3 OH234691 9.834 11.466 21.039 -0.4207 0.4232 -0.4856 41543TIP3 H134692 9.845 11.541 20.980 -2.2201 -0.2631 -1.7919 41543TIP3 H234693 9.752 11.483 21.085 0.3430 0.3427 0.9447 41544TIP3 OH234694 4.103 10.269 21.412 0.1755 -0.0466 -0.1412 41544TIP3 H134695 4.175 10.295 21.355 -1.1348 0.8393 -1.4605 41544TIP3 H234696 4.060 10.197 21.367 0.4713 -0.8736 0.8535 41545TIP3 OH234697 7.167 2.904 19.533 0.0353 0.0018 0.2106 41545TIP3 H134698 7.098 2.945 19.585 -1.3390 -0.7145 -0.9613 41545TIP3 H234699 7.183 2.820 19.576 -1.2436 -0.6809 -0.5642 41546TIP3 OH234700 4.971 8.987 22.437 0.5137 0.0760 0.0473 41546TIP3 H134701 5.022 8.954 22.510 -0.3085 -1.0045 0.1695 41546TIP3 H234702 5.036 9.007 22.369 1.2357 0.6098 0.8770 41547TIP3 OH234703 9.010 10.718 3.778 0.0631 -0.0350 0.1773 41547TIP3 H134704 9.023 10.810 3.758 1.4556 -0.3909 -0.7293 41547TIP3 H234705 9.083 10.674 3.734 -0.0209 -1.4591 1.3901 41548TIP3 OH234706 6.313 9.901 19.534 -0.3884 0.4487 -0.2917 41548TIP3 H134707 6.381 9.866 19.477 -1.9956 -2.6014 -0.5105 41548TIP3 H234708 6.257 9.952 19.475 0.0548 0.5291 -0.6502 41549TIP3 OH234709 4.645 9.355 2.687 0.7679 0.5365 -0.0362 41549TIP3 H134710 4.613 9.439 2.720 2.0970 1.1176 -0.1978 41549TIP3 H234711 4.636 9.361 2.592 -1.6544 -0.5686 0.0467 41550TIP3 OH234712 0.041 6.181 3.030 0.2155 -0.1941 0.3263 41550TIP3 H134713 0.089 6.113 3.078 1.9392 0.3411 -0.5433 41550TIP3 H234714 0.103 6.255 3.027 -0.3305 0.2182 -1.6409 41551TIP3 OH234715 3.678 0.304 20.344 0.6273 -0.0106 0.1782 41551TIP3 H134716 3.601 0.250 20.325 -0.0990 0.2443 2.2307 41551TIP3 H234717 3.646 0.371 20.404 2.1221 1.0865 -0.2028 41552TIP3 OH234718 8.610 10.620 2.208 0.1877 0.0507 -0.0776 41552TIP3 H134719 8.554 10.552 2.245 1.2176 -0.3146 0.8707 41552TIP3 H234720 8.680 10.572 2.163 0.5409 0.4796 0.0027 41553TIP3 OH234721 3.186 0.540 0.667 0.2930 -0.0570 0.5090 41553TIP3 H134722 3.123 0.612 0.675 1.2068 0.9756 -1.0277 41553TIP3 H234723 3.265 0.573 0.708 0.7466 -0.1382 -0.2870 41554TIP3 OH234724 5.227 9.215 21.945 -0.0630 -0.7955 0.0511 41554TIP3 H134725 5.192 9.130 21.973 -0.7810 0.2596 2.6015 41554TIP3 H234726 5.157 9.252 21.891 0.1663 -1.6962 -0.9018 41555TIP3 OH234727 10.409 7.470 21.910 0.6016 -0.2841 -0.0068 41555TIP3 H134728 10.480 7.534 21.915 1.1536 -0.9875 1.6496 41555TIP3 H234729 10.330 7.522 21.898 1.1877 0.6160 -0.0127 41556TIP3 OH234730 0.804 7.124 18.710 0.0046 0.0488 0.6971 41556TIP3 H134731 0.754 7.064 18.655 1.1519 1.1758 -1.6920 41556TIP3 H234732 0.755 7.206 18.707 0.4694 0.3330 0.7491 41557TIP3 OH234733 2.337 2.768 20.171 0.1553 -0.5265 -0.5429 41557TIP3 H134734 2.257 2.789 20.123 -1.0514 -0.3806 1.4328 41557TIP3 H234735 2.341 2.672 20.170 1.0866 -0.5188 -2.3230 41558TIP3 OH234736 2.981 8.096 18.752 0.1154 0.2619 0.0355 41558TIP3 H134737 3.041 8.169 18.764 -0.7065 0.8850 0.4417 41558TIP3 H234738 2.894 8.136 18.749 -0.3525 -0.6954 0.3104 41559TIP3 OH234739 10.224 7.357 19.932 -0.0667 0.3076 -0.2913 41559TIP3 H134740 10.172 7.326 19.857 2.0046 -0.0269 -1.6818 41559TIP3 H234741 10.302 7.301 19.931 -0.1692 0.0174 2.4309 41560TIP3 OH234742 10.523 9.716 2.410 0.4275 0.7305 -0.0135 41560TIP3 H134743 10.588 9.776 2.373 0.0533 0.7285 -0.6957 41560TIP3 H234744 10.539 9.633 2.365 -0.8840 1.0728 -1.1598 41561TIP3 OH234745 1.416 5.310 0.450 0.0013 0.3828 -0.0825 41561TIP3 H134746 1.426 5.215 0.450 0.8743 0.4678 -0.0546 41561TIP3 H234747 1.419 5.335 0.543 -1.1092 0.3603 -0.0279 41562TIP3 OH234748 3.618 7.833 21.493 0.1242 -0.0270 -0.1674 41562TIP3 H134749 3.588 7.806 21.407 1.0195 -0.7692 -0.2641 41562TIP3 H234750 3.568 7.778 21.554 1.3331 -1.3685 -0.3335 41563TIP3 OH234751 10.135 1.539 19.122 0.0721 -0.1656 0.1594 41563TIP3 H134752 10.187 1.619 19.129 -0.1682 0.0844 -0.8147 41563TIP3 H234753 10.076 1.555 19.049 -0.4116 -0.9997 0.3548 41564TIP3 OH234754 5.693 8.282 0.865 -0.2627 -0.0231 -0.1988 41564TIP3 H134755 5.608 8.257 0.901 -0.3152 -1.2737 -1.1402 41564TIP3 H234756 5.685 8.376 0.848 -2.1922 -0.4689 -2.1336 41565TIP3 OH234757 0.497 9.614 2.509 -0.5064 -0.4049 -0.4919 41565TIP3 H134758 0.505 9.535 2.564 -0.3763 -0.5400 -0.7015 41565TIP3 H234759 0.584 9.624 2.470 -1.0823 -1.4018 -2.1482 41566TIP3 OH234760 5.282 4.552 20.108 -0.0729 0.3480 0.1924 41566TIP3 H134761 5.338 4.515 20.040 -0.6553 0.7673 -0.5207 41566TIP3 H234762 5.249 4.476 20.156 0.8505 0.0802 0.4252 41567TIP3 OH234763 4.730 3.285 2.718 0.1894 0.5643 0.5407 41567TIP3 H134764 4.691 3.199 2.733 1.2546 0.1403 0.8942 41567TIP3 H234765 4.792 3.298 2.789 -0.7843 2.1458 1.1664 41568TIP3 OH234766 0.827 2.309 21.912 -0.2593 -0.3827 0.0254 41568TIP3 H134767 0.872 2.345 21.836 -2.2493 -0.2249 -1.1583 41568TIP3 H234768 0.789 2.227 21.881 -1.1641 -0.2821 0.8009 41569TIP3 OH234769 2.306 2.991 21.576 0.5892 -0.4374 -0.6436 41569TIP3 H134770 2.387 2.966 21.533 -0.9591 0.1428 -4.2824 41569TIP3 H234771 2.274 3.067 21.527 -1.8626 -0.2712 0.9930 41570TIP3 OH234772 3.404 6.411 0.248 -0.5945 -0.5667 -0.3173 41570TIP3 H134773 3.350 6.477 0.292 0.3276 0.0037 0.0019 41570TIP3 H234774 3.359 6.393 0.166 0.1880 2.0444 -1.4116 41571TIP3 OH234775 6.371 10.577 20.166 0.5381 0.3096 0.3885 41571TIP3 H134776 6.307 10.507 20.159 1.3052 -0.2514 -2.9023 41571TIP3 H234777 6.319 10.657 20.173 -0.3918 -0.3737 1.5877 41572TIP3 OH234778 5.709 8.647 1.461 0.1098 -0.0443 0.4298 41572TIP3 H134779 5.707 8.556 1.491 0.1647 -0.4270 -0.7033 41572TIP3 H234780 5.681 8.644 1.370 -1.1055 1.2362 0.7151 41573TIP3 OH234781 4.052 7.530 21.598 -0.1306 0.6202 0.0270 41573TIP3 H134782 3.979 7.584 21.566 -0.0561 0.9993 0.4827 41573TIP3 H234783 4.065 7.464 21.530 -0.7351 0.7045 -0.1744 41574TIP3 OH234784 2.399 10.610 20.040 0.1308 0.2592 -0.2776 41574TIP3 H134785 2.473 10.551 20.021 -0.2031 0.0333 -0.9148 41574TIP3 H234786 2.392 10.664 19.961 -1.5119 -0.9212 -0.9960 41575TIP3 OH234787 3.605 1.483 21.299 0.1031 -0.5316 -0.7342 41575TIP3 H134788 3.600 1.577 21.283 -0.1443 0.0685 2.2139 41575TIP3 H234789 3.699 1.464 21.304 0.1508 -0.3640 -1.0345 41576TIP3 OH234790 11.477 9.463 19.617 0.3762 -0.2754 0.1417 41576TIP3 H134791 11.516 9.549 19.630 -2.9759 1.2295 1.5606 41576TIP3 H234792 11.468 9.427 19.705 -0.2306 -1.0930 -0.2373 41577TIP3 OH234793 10.842 6.168 18.447 0.1444 -0.1640 0.1003 41577TIP3 H134794 10.861 6.082 18.409 1.4083 0.9728 -1.9973 41577TIP3 H234795 10.918 6.187 18.501 -0.0284 -0.2646 0.3798 41578TIP3 OH234796 4.022 10.744 18.932 0.4079 -0.1059 0.1953 41578TIP3 H134797 4.010 10.837 18.948 -0.5890 -0.4686 1.7410 41578TIP3 H234798 4.072 10.740 18.851 0.1780 1.7581 -0.0777 41579TIP3 OH234799 6.402 5.762 0.533 -0.0182 0.3213 0.5735 41579TIP3 H134800 6.405 5.689 0.471 0.9814 -0.1591 1.1629 41579TIP3 H234801 6.491 5.767 0.568 -0.6270 0.3591 2.2173 41580TIP3 OH234802 6.674 7.642 21.053 -0.2516 0.3455 -0.0935 41580TIP3 H134803 6.603 7.630 21.116 -0.2607 0.2945 -0.1142 41580TIP3 H234804 6.716 7.724 21.080 0.1995 -0.0463 0.4258 41581TIP3 OH234805 9.447 4.731 19.331 -0.1111 0.0510 0.1832 41581TIP3 H134806 9.363 4.749 19.375 -0.4168 0.2983 -0.4796 41581TIP3 H234807 9.421 4.698 19.245 0.4793 0.1544 -0.0343 41582TIP3 OH234808 7.357 9.483 20.355 0.3283 -0.1472 0.5493 41582TIP3 H134809 7.347 9.390 20.339 -0.4431 -0.1333 0.8758 41582TIP3 H234810 7.419 9.489 20.428 1.3362 -0.3428 -0.2798 41583TIP3 OH234811 1.938 10.447 21.642 0.9204 0.0551 0.4435 41583TIP3 H134812 1.967 10.517 21.584 -2.1303 -0.1262 -1.4973 41583TIP3 H234813 1.993 10.372 21.617 0.1307 0.1548 -1.8626 41584TIP3 OH234814 6.841 8.710 19.238 0.4957 -0.6356 -0.8493 41584TIP3 H134815 6.848 8.752 19.152 -1.5437 0.5091 -0.5304 41584TIP3 H234816 6.867 8.619 19.223 -1.6722 -0.9954 -3.1691 41585TIP3 OH234817 6.721 9.864 21.140 0.8975 -0.2740 -0.2160 41585TIP3 H134818 6.804 9.893 21.178 1.0731 -1.7164 0.5736 41585TIP3 H234819 6.659 9.865 21.213 0.4010 0.0694 -0.6335 41586TIP3 OH234820 3.964 6.246 0.437 -0.3054 -0.7011 -0.3343 41586TIP3 H134821 3.983 6.170 0.381 3.6127 -0.0214 -0.2569 41586TIP3 H234822 3.960 6.320 0.376 1.2199 -0.3370 -0.0427 41587TIP3 OH234823 8.433 0.451 19.503 0.6411 -0.1480 0.2443 41587TIP3 H134824 8.522 0.462 19.537 1.3222 -0.6355 -1.3059 41587TIP3 H234825 8.412 0.536 19.463 0.4871 -0.1084 0.4042 41588TIP3 OH234826 5.123 0.135 2.013 0.2335 0.6152 0.6702 41588TIP3 H134827 5.157 0.045 2.007 -2.5908 -0.5664 0.7370 41588TIP3 H234828 5.086 0.151 1.926 -2.5203 0.2194 1.6856 41589TIP3 OH234829 4.262 5.967 21.743 -0.1221 -0.3715 -0.5125 41589TIP3 H134830 4.242 6.036 21.680 0.2624 1.6931 1.5015 41589TIP3 H234831 4.351 5.988 21.773 0.2750 -2.1726 -0.3314 41590TIP3 OH234832 11.244 3.401 0.591 0.1460 -0.6455 -0.0753 41590TIP3 H134833 11.320 3.401 0.533 1.0199 0.8181 0.9924 41590TIP3 H234834 11.273 3.450 0.668 -1.6075 -0.8308 0.7540 41591TIP3 OH234835 8.432 10.890 20.545 -0.0769 0.0156 0.5483 41591TIP3 H134836 8.411 10.983 20.539 -0.5272 -0.1146 0.1002 41591TIP3 H234837 8.407 10.853 20.460 -0.7290 -0.6781 1.0216 41592TIP3 OH234838 4.726 11.098 2.560 -0.5972 0.2252 -0.2558 41592TIP3 H134839 4.656 11.046 2.522 0.0186 -1.3110 0.6285 41592TIP3 H234840 4.752 11.159 2.490 -0.7900 -1.1968 -1.6188 41593TIP3 OH234841 3.368 3.649 3.127 -0.2232 0.2864 0.0004 41593TIP3 H134842 3.397 3.559 3.110 2.7401 1.4995 -2.2028 41593TIP3 H234843 3.424 3.679 3.199 0.3179 0.9951 -0.6969 41594TIP3 OH234844 5.342 9.666 3.255 -0.3690 0.1466 0.2608 41594TIP3 H134845 5.373 9.744 3.302 2.3025 -0.3804 -0.4847 41594TIP3 H234846 5.419 9.633 3.210 -1.3893 -3.0111 0.6074 41595TIP3 OH234847 10.777 7.299 1.959 0.0648 -0.3630 -0.5192 41595TIP3 H134848 10.756 7.383 1.919 0.8501 1.0043 1.7695 41595TIP3 H234849 10.859 7.314 2.006 -0.4051 -2.0404 0.9492 41596TIP3 OH234850 5.747 3.542 0.023 -0.1941 -0.2358 0.6602 41596TIP3 H134851 5.756 3.521 0.116 -0.9946 2.1029 1.3333 41596TIP3 H234852 5.821 3.600 0.004 -0.7827 0.3730 0.2002 41597TIP3 OH234853 2.119 0.535 21.129 -0.0954 -0.3458 0.1295 41597TIP3 H134854 2.040 0.485 21.109 -0.7120 0.9182 -0.7661 41597TIP3 H234855 2.086 0.617 21.167 0.7382 0.4033 -0.7011 41598TIP3 OH234856 8.465 5.614 4.022 -0.1779 0.2029 -0.1923 41598TIP3 H134857 8.441 5.608 4.115 -1.2520 3.3773 -0.1336 41598TIP3 H234858 8.396 5.565 3.977 0.9966 -2.3960 0.6356 41599TIP3 OH234859 0.231 4.276 0.154 0.5443 -0.2391 0.0147 41599TIP3 H134860 0.290 4.342 0.188 -0.4382 0.3454 0.6262 41599TIP3 H234861 0.157 4.325 0.118 0.4833 -0.9445 -0.8872 41600TIP3 OH234862 11.429 7.559 0.660 -0.3081 -0.8605 -0.6223 41600TIP3 H134863 11.512 7.551 0.706 -0.3959 -1.3250 -0.5402 41600TIP3 H234864 11.453 7.567 0.567 -0.0638 1.4470 -0.4121 41601TIP3 OH234865 3.762 8.060 21.502 0.2257 0.1363 -0.2521 41601TIP3 H134866 3.700 7.988 21.493 -0.0966 0.6341 -2.5944 41601TIP3 H234867 3.800 8.048 21.589 -2.1992 -0.9130 0.7582 41602TIP3 OH234868 3.850 0.395 2.457 -0.3108 0.2573 0.4045 41602TIP3 H134869 3.870 0.343 2.379 0.1420 1.5988 -0.4134 41602TIP3 H234870 3.755 0.406 2.454 -0.1726 1.3906 -0.7231 41603TIP3 OH234871 10.688 0.211 20.262 -0.1590 1.1777 0.3921 41603TIP3 H134872 10.734 0.291 20.289 -0.2837 0.8723 1.5501 41603TIP3 H234873 10.731 0.185 20.181 1.8981 0.7763 1.5472 41604TIP3 OH234874 3.739 10.011 0.253 0.2498 0.4235 -0.0233 41604TIP3 H134875 3.664 9.959 0.284 0.8089 0.4100 1.3655 41604TIP3 H234876 3.702 10.098 0.236 -0.5550 -0.1882 -1.7114 41605TIP3 OH234877 7.904 4.482 20.050 -0.8495 0.3521 0.5913 41605TIP3 H134878 7.949 4.405 20.085 -1.3321 -0.1928 0.0402 41605TIP3 H234879 7.948 4.499 19.967 -1.7040 -0.2495 -0.0034 41606TIP3 OH234880 3.981 2.841 1.495 -0.1185 -0.4629 -0.5008 41606TIP3 H134881 3.935 2.919 1.465 0.5075 0.0064 -0.2608 41606TIP3 H234882 3.923 2.768 1.471 -1.2073 0.1300 0.2016 41607TIP3 OH234883 9.478 5.570 20.668 -0.2817 0.5065 0.7887 41607TIP3 H134884 9.452 5.481 20.646 0.4849 0.1290 1.3645 41607TIP3 H234885 9.419 5.596 20.738 0.0885 0.0940 1.2667 41608TIP3 OH234886 7.303 6.415 21.002 0.0880 -0.3043 0.1410 41608TIP3 H134887 7.246 6.381 20.933 -1.1134 2.2009 -0.2017 41608TIP3 H234888 7.381 6.445 20.955 0.4156 -0.9982 0.2313 41609TIP3 OH234889 0.380 8.806 19.600 0.0099 -0.4766 0.2315 41609TIP3 H134890 0.457 8.779 19.650 0.4016 -0.8993 -0.5918 41609TIP3 H234891 0.415 8.859 19.528 -0.3940 -1.2978 -0.5820 41610TIP3 OH234892 3.915 1.769 0.174 -0.1688 -0.3836 -0.7803 41610TIP3 H134893 3.914 1.708 0.247 -1.1534 0.1972 -0.2925 41610TIP3 H234894 3.852 1.732 0.111 0.3495 -0.6500 -1.1522 41611TIP3 OH234895 9.275 2.903 3.548 -0.0517 -0.3310 -0.2683 41611TIP3 H134896 9.268 2.951 3.466 1.5448 0.2917 -0.0866 41611TIP3 H234897 9.359 2.858 3.543 0.8645 0.9851 1.6143 41612TIP3 OH234898 10.463 8.763 22.438 0.5254 -0.2089 -0.0843 41612TIP3 H134899 10.487 8.801 22.522 -0.5068 0.1899 0.0385 41612TIP3 H234900 10.481 8.669 22.448 0.5519 -0.1423 0.5240 41613TIP3 OH234901 4.168 1.584 21.608 0.2869 -0.3884 0.3429 41613TIP3 H134902 4.212 1.505 21.578 -0.7514 -0.7729 -0.2352 41613TIP3 H234903 4.153 1.635 21.528 -0.7124 -0.4922 0.4479 41614TIP3 OH234904 0.587 0.979 3.788 -0.1483 0.3701 -0.7055 41614TIP3 H134905 0.663 0.968 3.844 -0.6469 -0.7787 -0.2335 41614TIP3 H234906 0.616 0.947 3.702 0.3558 1.3653 -0.9280 41615TIP3 OH234907 6.613 2.122 2.996 0.2096 0.6961 -0.1174 41615TIP3 H134908 6.675 2.050 2.984 -0.1559 -0.2462 2.8374 41615TIP3 H234909 6.668 2.201 2.994 1.1872 0.0468 0.2601 41616TIP3 OH234910 0.137 5.664 19.614 0.3607 -0.0332 0.1543 41616TIP3 H134911 0.157 5.756 19.597 1.7682 -0.2192 0.6343 41616TIP3 H234912 0.216 5.617 19.587 0.5460 -0.8664 1.9680 41617TIP3 OH234913 7.070 1.090 3.382 0.3516 0.6269 0.2664 41617TIP3 H134914 7.118 1.154 3.434 0.0355 0.2031 1.1018 41617TIP3 H234915 6.995 1.067 3.436 1.1327 -1.4188 0.5627 41618TIP3 OH234916 3.759 10.381 21.400 0.1044 0.0892 0.3831 41618TIP3 H134917 3.788 10.301 21.355 -1.4870 -0.1020 -0.3721 41618TIP3 H234918 3.756 10.356 21.492 -0.0229 -0.6333 0.1980 41619TIP3 OH234919 4.537 1.370 1.208 -0.2280 -0.3170 -0.2709 41619TIP3 H134920 4.594 1.444 1.190 -0.2105 0.3923 2.3542 41619TIP3 H234921 4.589 1.293 1.186 1.8859 0.2949 2.1615 41620TIP3 OH234922 8.275 9.246 20.209 0.1492 0.2445 -0.6744 41620TIP3 H134923 8.341 9.181 20.188 -0.3589 -0.1136 -1.1786 41620TIP3 H234924 8.200 9.195 20.240 0.2231 0.6621 0.2263 41621TIP3 OH234925 10.017 7.630 1.248 -0.1761 -0.0572 0.2918 41621TIP3 H134926 10.099 7.667 1.216 -0.6076 -0.3433 -1.2506 41621TIP3 H234927 9.950 7.669 1.192 -0.9971 -0.4370 1.0014 41622TIP3 OH234928 1.200 1.522 21.937 -0.1196 -0.5572 -0.2287 41622TIP3 H134929 1.129 1.536 22.000 -0.1017 0.1236 -0.3558 41622TIP3 H234930 1.243 1.442 21.968 -0.0520 -0.1811 0.6881 41623TIP3 OH234931 10.802 4.053 18.633 -0.2895 -0.1671 0.0923 41623TIP3 H134932 10.750 4.133 18.623 -0.9341 -0.3833 1.4779 41623TIP3 H234933 10.890 4.078 18.606 -0.6489 0.7907 -0.2493 41624TIP3 OH234934 6.618 5.813 19.907 0.2230 -0.5172 0.1253 41624TIP3 H134935 6.636 5.831 19.814 0.6193 1.3426 0.5164 41624TIP3 H234936 6.547 5.873 19.929 0.7881 -0.2361 1.2532 41625TIP3 OH234937 11.478 1.856 22.277 0.2853 0.0123 -0.3634 41625TIP3 H134938 11.504 1.829 22.365 0.9591 -0.1364 -0.6034 41625TIP3 H234939 11.533 1.804 22.218 1.9760 2.1951 -0.8455 41626TIP3 OH234940 4.377 2.727 22.123 0.6178 0.1292 0.1286 41626TIP3 H134941 4.319 2.652 22.135 0.2136 0.3433 -0.4170 41626TIP3 H234942 4.433 2.727 22.201 -0.8276 0.5293 1.2245 41627TIP3 OH234943 0.578 2.564 19.091 0.2338 -0.4149 -0.1142 41627TIP3 H134944 0.548 2.630 19.028 -0.8714 -0.3324 0.4640 41627TIP3 H234945 0.507 2.500 19.094 0.4263 -0.6018 0.7787 41628TIP3 OH234946 5.452 0.952 1.191 -0.0770 -0.5920 -0.0477 41628TIP3 H134947 5.454 1.041 1.156 -0.5976 -0.6931 -0.3431 41628TIP3 H234948 5.490 0.899 1.121 -0.7389 -0.7401 -0.2972 41629TIP3 OH234949 9.890 2.320 21.864 -0.1145 -0.2025 -0.4761 41629TIP3 H134950 9.819 2.304 21.927 -0.2889 0.7517 -0.4042 41629TIP3 H234951 9.854 2.386 21.805 0.8292 0.5440 -0.2358 41630TIP3 OH234952 8.646 7.150 19.522 -0.3858 -0.3195 0.6288 41630TIP3 H134953 8.598 7.080 19.478 1.6420 -1.1699 -0.3988 41630TIP3 H234954 8.717 7.104 19.568 1.4981 1.0363 -0.7378 41631TIP3 OH234955 6.572 1.749 21.371 -0.2730 -0.4037 0.0604 41631TIP3 H134956 6.547 1.761 21.462 -2.2261 0.5660 -0.5416 41631TIP3 H234957 6.623 1.827 21.349 0.3618 -0.7284 0.3506 41632TIP3 OH234958 5.894 10.838 19.395 0.7089 0.2483 -0.0068 41632TIP3 H134959 5.835 10.850 19.320 0.4238 0.1420 0.1971 41632TIP3 H234960 5.935 10.753 19.380 0.2827 0.0012 0.2053 41633TIP3 OH234961 8.628 11.141 22.498 -0.4387 -1.0374 0.0848 41633TIP3 H134962 8.550 11.183 22.462 -1.0915 -1.2612 1.1872 41633TIP3 H234963 8.605 11.048 22.504 -0.1561 -1.0791 0.5773 41634TIP3 OH234964 7.668 8.779 1.465 0.1283 -0.5851 0.1941 41634TIP3 H134965 7.666 8.699 1.518 -2.2767 -1.1123 -0.5867 41634TIP3 H234966 7.705 8.751 1.381 2.1201 -0.1580 0.8619 41635TIP3 OH234967 4.897 1.857 21.408 0.3100 0.2795 0.1950 41635TIP3 H134968 4.929 1.878 21.496 0.5858 -0.7944 0.3684 41635TIP3 H234969 4.869 1.941 21.372 1.8041 1.0096 0.6524 41636TIP3 OH234970 1.929 10.596 0.950 -0.1663 -0.1913 -0.1915 41636TIP3 H134971 1.883 10.530 1.003 0.1078 -2.2019 -2.2924 41636TIP3 H234972 1.860 10.655 0.919 -0.6745 -0.5140 0.3000 41637TIP3 OH234973 1.547 8.932 0.464 -0.6480 0.6666 -0.3658 41637TIP3 H134974 1.550 8.982 0.546 -2.5712 -0.5336 0.4977 41637TIP3 H234975 1.458 8.897 0.461 0.5509 -2.6658 -0.9409 41638TIP3 OH234976 9.988 2.306 21.130 0.2420 0.3227 -0.1625 41638TIP3 H134977 10.028 2.221 21.150 -1.0623 0.0304 1.3332 41638TIP3 H234978 10.042 2.340 21.058 0.5467 -1.9485 -1.1245 41639TIP3 OH234979 0.258 8.828 2.495 -0.3841 -0.9165 -0.1945 41639TIP3 H134980 0.309 8.771 2.438 -1.7167 -0.2775 -2.1312 41639TIP3 H234981 0.167 8.799 2.483 -0.7795 -0.3421 1.1489 41640TIP3 OH234982 8.937 11.498 2.062 0.1915 0.5053 -0.0062 41640TIP3 H134983 8.970 11.572 2.010 -1.3083 1.0101 -0.2975 41640TIP3 H234984 8.971 11.421 2.017 -0.6572 0.9487 -1.4813 41641TIP3 OH234985 6.601 8.172 20.451 -0.2544 -0.7061 0.0723 41641TIP3 H134986 6.597 8.267 20.441 0.6750 -0.2774 2.8407 41641TIP3 H234987 6.594 8.158 20.546 0.6322 -3.3417 -0.1719 41642TIP3 OH234988 4.825 7.581 19.748 -1.0461 -0.0548 0.2757 41642TIP3 H134989 4.809 7.672 19.774 -1.1909 0.2065 -0.6889 41642TIP3 H234990 4.754 7.561 19.687 0.4084 0.0636 -1.5644 41643TIP3 OH234991 4.739 9.951 21.425 -0.3133 0.2598 -0.1906 41643TIP3 H134992 4.772 9.885 21.486 -0.8835 0.3127 0.1818 41643TIP3 H234993 4.668 9.908 21.378 -0.2701 0.4099 -0.3945 41644TIP3 OH234994 6.891 1.411 2.641 0.2241 -0.5062 -0.6334 41644TIP3 H134995 6.985 1.398 2.627 0.0752 -3.7883 0.5485 41644TIP3 H234996 6.884 1.500 2.676 2.4116 1.1585 -3.9470 41645TIP3 OH234997 4.353 3.678 20.237 0.1167 -0.5604 -0.3928 41645TIP3 H134998 4.399 3.594 20.238 2.0521 0.4279 -0.9930 41645TIP3 H234999 4.423 3.743 20.235 -1.2273 1.0531 -4.0678 41646TIP3 OH235000 11.502 1.359 18.905 0.1522 -0.5888 -0.0238 41646TIP3 H135001 11.440 1.293 18.875 -0.8744 0.0686 0.5848 41646TIP3 H235002 11.586 1.331 18.870 -0.6658 -0.8818 -1.8356 41647TIP3 OH235003 7.736 3.894 2.592 -0.1996 -0.0442 0.1622 41647TIP3 H135004 7.662 3.870 2.536 -0.2144 0.1487 0.0994 41647TIP3 H235005 7.810 3.842 2.558 0.5436 2.1813 -1.9498 41648TIP3 OH235006 5.207 10.714 22.364 -0.0171 -0.1240 0.1724 41648TIP3 H135007 5.200 10.618 22.365 -0.6914 -0.1223 2.4050 41648TIP3 H235008 5.140 10.742 22.302 0.2082 -1.0773 -0.5357 41649TIP3 OH235009 5.410 10.961 22.473 0.0182 0.5662 0.1198 41649TIP3 H135010 5.442 11.007 22.550 -1.7862 -0.5314 1.6066 41649TIP3 H235011 5.419 10.868 22.495 -1.3548 0.2376 -0.5970 41650TIP3 OH235012 4.556 10.839 22.433 0.3799 -0.7266 -0.1972 41650TIP3 H135013 4.651 10.843 22.439 0.6216 -3.8668 0.2909 41650TIP3 H235014 4.531 10.910 22.374 3.1235 -0.5536 -1.2688 41651TIP3 OH235015 2.856 8.625 19.464 0.0886 -0.4011 -0.4206 41651TIP3 H135016 2.782 8.686 19.454 -0.8260 -0.7795 2.9467 41651TIP3 H235017 2.913 8.666 19.529 1.0786 -1.7191 -0.4105 41652TIP3 OH235018 5.517 10.307 19.355 0.0993 -0.7150 0.0091 41652TIP3 H135019 5.492 10.232 19.410 0.6327 -0.7329 0.2379 41652TIP3 H235020 5.479 10.383 19.399 -1.0016 -0.9107 -0.5805 41653TIP3 OH235021 2.134 8.267 20.913 0.4711 0.1616 0.3136 41653TIP3 H135022 2.152 8.215 20.834 1.1401 -0.8074 1.0861 41653TIP3 H235023 2.129 8.203 20.984 1.4905 1.1397 1.3165 41654TIP3 OH235024 4.211 4.644 20.727 0.3143 0.3464 0.3793 41654TIP3 H135025 4.206 4.679 20.816 0.7834 2.2842 -0.3052 41654TIP3 H235026 4.268 4.706 20.681 -2.4938 1.2869 -2.1061 41655TIP3 OH235027 10.170 0.793 20.752 -0.0985 0.6462 0.1938 41655TIP3 H135028 10.171 0.883 20.786 0.1063 1.2426 -1.3339 41655TIP3 H235029 10.089 0.787 20.703 -0.1020 -0.0083 0.2750 41656TIP3 OH235030 2.908 10.991 19.820 -0.1652 -0.5868 0.3256 41656TIP3 H135031 2.832 10.945 19.785 -0.5704 0.2882 0.0217 41656TIP3 H235032 2.969 10.996 19.746 -1.4156 2.1248 -0.6605 41657TIP3 OH235033 11.044 7.977 1.671 0.1274 -0.2468 -0.4809 41657TIP3 H135034 10.997 8.050 1.631 0.0882 0.9051 1.5178 41657TIP3 H235035 11.132 8.010 1.685 -0.3763 0.2211 2.2034 41658TIP3 OH235036 4.437 11.320 19.185 -0.3321 -0.3621 0.4956 41658TIP3 H135037 4.458 11.358 19.099 1.6697 -0.9841 0.6626 41658TIP3 H235038 4.352 11.278 19.172 0.6140 -1.8049 -1.6928 41659TIP3 OH235039 9.459 7.815 2.645 -0.1613 -0.1315 0.3838 41659TIP3 H135040 9.521 7.773 2.585 -1.1346 -0.4027 -0.4795 41659TIP3 H235041 9.432 7.895 2.599 0.3414 0.5358 1.2270 41660TIP3 OH235042 10.055 11.449 3.471 0.2431 -0.0952 0.3076 41660TIP3 H135043 10.061 11.354 3.461 0.3989 -0.0015 -0.6031 41660TIP3 H235044 10.146 11.478 3.475 0.1943 0.0094 0.7219 41661TIP3 OH235045 2.556 8.455 22.534 0.1088 -0.0046 0.3715 41661TIP3 H135046 2.624 8.474 22.469 -1.0008 -2.7132 -1.8105 41661TIP3 H235047 2.509 8.538 22.545 0.4751 0.6275 -2.2137 41662TIP3 OH235048 8.904 0.536 20.392 -0.1298 0.5639 -0.1845 41662TIP3 H135049 8.906 0.462 20.454 2.7225 -0.9382 -1.8241 41662TIP3 H235050 8.816 0.572 20.401 -1.3485 -2.3891 1.4748 41663TIP3 OH235051 6.062 11.268 3.102 0.4816 0.0146 0.4108 41663TIP3 H135052 5.983 11.225 3.069 -0.5629 1.6106 0.7555 41663TIP3 H235053 6.095 11.319 3.028 -0.0640 1.0715 0.8750 41664TIP3 OH235054 6.595 0.932 18.693 0.0837 0.4249 0.4263 41664TIP3 H135055 6.632 0.962 18.610 -0.1358 1.1037 0.5728 41664TIP3 H235056 6.602 1.007 18.752 -2.4878 0.9676 0.1481 41665TIP3 OH235057 8.333 0.545 3.303 0.2133 -0.5856 0.4709 41665TIP3 H135058 8.286 0.546 3.387 1.5966 1.1599 1.2959 41665TIP3 H235059 8.283 0.484 3.248 -0.0805 -2.7351 2.9230 41666TIP3 OH235060 4.513 8.112 20.580 0.2473 0.0734 -0.7207 41666TIP3 H135061 4.515 8.204 20.557 -1.8291 0.2796 -0.3168 41666TIP3 H235062 4.501 8.066 20.497 -0.3998 0.3091 -0.7634 41667TIP3 OH235063 7.571 6.280 19.527 0.0983 -0.2930 -0.7262 41667TIP3 H135064 7.641 6.345 19.535 -1.6447 1.4558 1.3422 41667TIP3 H235065 7.513 6.297 19.601 -1.7974 -2.6101 -1.5424 41668TIP3 OH235066 7.297 6.960 2.348 -0.5955 -0.7777 -0.2366 41668TIP3 H135067 7.316 6.909 2.426 3.3073 -0.3826 -0.7320 41668TIP3 H235068 7.351 7.039 2.357 -2.0781 0.5484 -2.1309 41669TIP3 OH235069 7.873 0.872 19.960 0.5783 0.0523 0.0048 41669TIP3 H135070 7.902 0.963 19.965 0.4586 0.1847 -1.3825 41669TIP3 H235071 7.783 0.876 19.928 0.2494 -0.5264 0.8124 41670TIP3 OH235072 1.320 2.149 21.362 0.3275 -0.3150 0.1143 41670TIP3 H135073 1.400 2.105 21.390 -0.0285 -0.0017 1.6952 41670TIP3 H235074 1.249 2.100 21.404 -0.2143 0.3434 -0.0133 41671TIP3 OH235075 10.162 10.335 3.833 -0.0239 0.0889 -0.2228 41671TIP3 H135076 10.081 10.380 3.859 0.5248 0.7496 0.4100 41671TIP3 H235077 10.216 10.337 3.912 1.5710 1.8294 -1.2655 41672TIP3 OH235078 1.031 10.226 19.236 0.2139 0.3634 0.3550 41672TIP3 H135079 0.950 10.275 19.220 -0.4013 -0.6378 0.2880 41672TIP3 H235080 1.101 10.283 19.204 -0.5795 0.6554 -0.9229 41673TIP3 OH235081 10.978 0.954 19.918 0.3789 -0.0289 0.4782 41673TIP3 H135082 11.071 0.973 19.933 -0.0710 1.1706 1.9146 41673TIP3 H235083 10.942 1.036 19.884 -0.0131 -0.7390 -0.8818 41674TIP3 OH235084 5.998 7.193 22.292 0.0174 -0.2181 -0.0691 41674TIP3 H135085 5.924 7.220 22.238 -0.1287 -2.1056 -0.9099 41674TIP3 H235086 6.065 7.165 22.229 0.1044 -1.8261 0.6907 41675TIP3 OH235087 4.770 6.451 19.653 -0.0186 0.2619 -0.1224 41675TIP3 H135088 4.801 6.427 19.566 0.8249 0.6851 0.0466 41675TIP3 H235089 4.808 6.386 19.711 0.9203 1.0180 0.1364 41676TIP3 OH235090 9.914 3.439 21.325 0.3919 -0.0126 0.1167 41676TIP3 H135091 9.860 3.361 21.340 -0.6545 0.5112 -0.8059 41676TIP3 H235092 9.857 3.498 21.277 1.7294 0.6635 -0.6816 41677TIP3 OH235093 8.688 6.186 1.126 0.2088 -1.2763 -0.2160 41677TIP3 H135094 8.638 6.134 1.064 -1.9764 0.1487 0.2430 41677TIP3 H235095 8.739 6.247 1.071 -0.8382 -0.7799 -0.6546 41678TIP3 OH235096 0.155 1.882 2.396 0.2393 -0.0233 0.0488 41678TIP3 H135097 0.176 1.795 2.429 -1.1110 0.0561 1.2397 41678TIP3 H235098 0.140 1.935 2.475 -1.1805 0.6928 -0.6479 41679TIP3 OH235099 1.379 2.154 2.160 -0.0187 0.2143 0.2927 41679TIP3 H135100 1.377 2.188 2.249 1.0985 -0.4537 0.5868 41679TIP3 H235101 1.288 2.156 2.132 -0.3977 0.3527 1.4773 41680TIP3 OH235102 7.135 3.985 22.111 0.0107 0.1411 -0.4543 41680TIP3 H135103 7.078 3.918 22.072 -0.0880 1.3145 -2.4977 41680TIP3 H235104 7.222 3.946 22.111 -0.3551 -0.7040 0.2513 41681TIP3 OH235105 7.069 10.259 0.650 0.3810 -0.3550 0.0216 41681TIP3 H135106 7.108 10.215 0.725 1.5799 -1.9145 -1.4341 41681TIP3 H235107 6.984 10.216 0.638 1.1550 -1.7201 -0.8360 41682TIP3 OH235108 5.504 4.717 2.071 -0.2963 0.2260 0.4399 41682TIP3 H135109 5.598 4.699 2.070 -0.1151 1.0771 -1.4049 41682TIP3 H235110 5.474 4.682 2.155 1.8939 1.0967 1.6850 41683TIP3 OH235111 1.299 10.074 21.087 -0.2000 -0.2362 0.1830 41683TIP3 H135112 1.272 10.138 21.020 -1.0596 -0.3833 0.3799 41683TIP3 H235113 1.250 9.995 21.066 0.7038 -0.7885 0.0672 41684TIP3 OH235114 6.227 0.771 19.594 0.3141 -0.2134 0.3746 41684TIP3 H135115 6.249 0.863 19.611 -0.2510 -0.0909 0.4622 41684TIP3 H235116 6.174 0.746 19.670 -0.8775 -0.1415 -0.4036 41685TIP3 OH235117 5.923 0.402 20.241 -0.0425 0.0261 0.0119 41685TIP3 H135118 5.833 0.376 20.222 0.4061 -0.9637 -0.8643 41685TIP3 H235119 5.928 0.401 20.336 -0.9890 0.2391 0.0820 41686TIP3 OH235120 9.407 10.733 21.390 0.6004 0.1208 -0.2632 41686TIP3 H135121 9.380 10.772 21.307 -0.7785 -0.4289 -0.0974 41686TIP3 H235122 9.336 10.752 21.450 1.2938 -0.0357 0.6305 41687TIP3 OH235123 11.095 7.611 18.597 -0.2210 0.3363 -0.0816 41687TIP3 H135124 11.021 7.655 18.556 0.8443 0.8940 -1.4934 41687TIP3 H235125 11.169 7.627 18.538 0.7348 -1.3733 0.5566 41688TIP3 OH235126 11.325 0.021 19.869 0.2349 0.1089 0.4675 41688TIP3 H135127 11.236 -0.007 19.891 -0.0082 -0.3681 -1.0510 41688TIP3 H235128 11.315 0.080 19.795 1.0526 1.5832 1.4751 41689TIP3 OH235129 8.482 4.830 21.776 -0.2233 0.1977 0.1499 41689TIP3 H135130 8.419 4.827 21.703 -1.5964 0.2926 1.2824 41689TIP3 H235131 8.558 4.783 21.743 -1.6494 -1.7824 -0.5781 41690TIP3 OH235132 4.406 11.136 1.419 0.2487 0.2415 -0.8306 41690TIP3 H135133 4.488 11.095 1.448 -0.2736 -0.4564 -0.3110 41690TIP3 H235134 4.433 11.222 1.387 1.2764 -0.2261 -1.2870 41691TIP3 OH235135 5.476 3.917 21.272 -0.2817 -0.1698 0.4572 41691TIP3 H135136 5.422 3.844 21.304 -0.3879 0.5354 1.9668 41691TIP3 H235137 5.415 3.973 21.224 -0.5954 -0.1102 0.9244 41692TIP3 OH235138 7.857 5.363 2.054 -0.2602 -0.3535 0.3218 41692TIP3 H135139 7.831 5.374 1.963 0.7693 -1.7255 -0.1759 41692TIP3 H235140 7.884 5.451 2.082 0.0566 -0.0391 -0.9051 41693TIP3 OH235141 1.719 4.415 20.022 -0.1588 0.6952 0.2418 41693TIP3 H135142 1.803 4.404 20.065 0.0987 -2.7330 -0.8096 41693TIP3 H235143 1.673 4.333 20.038 -3.0982 2.2126 0.2427 41694TIP3 OH235144 7.544 8.659 19.425 -0.1037 -0.0983 0.3843 41694TIP3 H135145 7.479 8.727 19.409 -0.1911 -0.7105 -2.3353 41694TIP3 H235146 7.511 8.583 19.376 1.3440 -1.2722 1.1473 41695TIP3 OH235147 10.148 1.345 20.009 0.3372 -0.0976 -0.2599 41695TIP3 H135148 10.122 1.269 20.061 -0.5428 0.4414 0.1154 41695TIP3 H235149 10.160 1.311 19.921 -2.0953 -0.3319 -0.5618 41696TIP3 OH235150 4.923 1.611 2.399 -0.0449 -0.6230 0.3499 41696TIP3 H135151 4.886 1.687 2.445 -0.3322 -1.8597 2.2905 41696TIP3 H235152 4.977 1.568 2.465 -1.0870 -2.9352 -0.2041 41697TIP3 OH235153 0.263 9.338 19.220 -0.3846 0.3920 0.1679 41697TIP3 H135154 0.245 9.370 19.132 -0.4057 0.1549 0.0859 41697TIP3 H235155 0.355 9.357 19.235 -0.2117 -0.1710 -0.1612 41698TIP3 OH235156 1.060 3.312 3.460 -0.1540 -0.4313 0.2845 41698TIP3 H135157 1.025 3.347 3.542 -1.0530 1.7065 -0.9243 41698TIP3 H235158 1.146 3.354 3.451 0.4040 -1.4615 0.5932 41699TIP3 OH235159 8.155 9.740 0.795 0.4363 0.2646 0.3914 41699TIP3 H135160 8.185 9.650 0.811 0.1695 0.1124 0.0541 41699TIP3 H235161 8.064 9.729 0.765 0.0323 0.7138 1.4030 41700TIP3 OH235162 9.117 1.894 2.947 0.0824 0.8024 0.3723 41700TIP3 H135163 9.059 1.966 2.971 -1.1011 0.5727 -1.5547 41700TIP3 H235164 9.125 1.901 2.852 1.8482 -0.2227 0.4074 41701TIP3 OH235165 1.197 4.522 -0.022 -0.1227 -0.1062 -0.4639 41701TIP3 H135166 1.275 4.528 0.033 -0.6409 -0.8640 0.3828 41701TIP3 H235167 1.142 4.457 0.021 -1.5989 1.0170 -0.5759 41702TIP3 OH235168 0.031 3.801 2.042 0.1012 -0.2842 0.2439 41702TIP3 H135169 0.036 3.824 1.949 -1.9176 0.6024 0.3012 41702TIP3 H235170 -0.059 3.773 2.055 0.1889 0.1467 2.0417 41703TIP3 OH235171 3.826 6.559 19.808 -0.2573 -0.1259 0.0161 41703TIP3 H135172 3.919 6.534 19.803 0.1935 1.5890 -0.7763 41703TIP3 H235173 3.780 6.476 19.818 1.3663 -1.0126 0.5030 41704TIP3 OH235174 2.816 8.988 0.781 0.4249 0.4863 -0.2151 41704TIP3 H135175 2.742 9.026 0.827 -0.4384 0.7224 -1.7211 41704TIP3 H235176 2.814 9.029 0.694 1.6233 -0.3561 -0.6723 41705TIP3 OH235177 10.470 7.340 20.324 -0.1250 0.0990 0.6115 41705TIP3 H135178 10.446 7.420 20.278 0.7724 1.2968 2.1337 41705TIP3 H235179 10.411 7.273 20.288 -3.9226 2.2544 2.1657 41706TIP3 OH235180 8.337 4.798 22.301 0.7507 -0.1928 0.3095 41706TIP3 H135181 8.344 4.836 22.389 -0.5664 -1.6930 1.1170 41706TIP3 H235182 8.380 4.712 22.308 2.1218 0.3280 -1.0022 41707TIP3 OH235183 0.948 0.802 20.735 0.6716 -0.0321 0.2304 41707TIP3 H135184 1.017 0.868 20.743 0.9995 -0.4675 1.1055 41707TIP3 H235185 0.974 0.748 20.661 0.8564 0.2938 0.0593 41708TIP3 OH235186 2.266 0.362 2.335 -0.4406 0.3755 0.1689 41708TIP3 H135187 2.243 0.445 2.293 -0.9746 0.2117 0.1294 41708TIP3 H235188 2.187 0.309 2.328 -0.3765 0.1684 0.9469 41709TIP3 OH235189 9.021 6.426 20.253 0.3038 -0.5307 -0.0033 41709TIP3 H135190 8.929 6.452 20.256 1.0006 2.5068 -1.4098 41709TIP3 H235191 9.022 6.336 20.285 -3.1853 -0.8008 -0.3586 41710TIP3 OH235192 1.005 2.675 21.384 -0.8061 -0.4966 0.5131 41710TIP3 H135193 0.959 2.606 21.335 -0.7871 -0.3520 0.2928 41710TIP3 H235194 1.097 2.650 21.379 -0.3862 1.1451 -2.2184 41711TIP3 OH235195 1.290 11.566 22.061 0.5859 -0.2497 0.0914 41711TIP3 H135196 1.291 11.485 22.112 -0.2095 -0.1816 0.2236 41711TIP3 H235197 1.324 11.633 22.120 1.7892 -0.5749 -0.1998 41712TIP3 OH235198 8.945 11.502 18.754 -0.5405 -0.4179 0.4020 41712TIP3 H135199 8.939 11.592 18.723 0.2436 -0.0247 1.3213 41712TIP3 H235200 8.923 11.449 18.678 -2.5336 0.5591 0.2431 41713TIP3 OH235201 10.508 6.403 20.129 0.5161 -0.1358 -0.0948 41713TIP3 H135202 10.554 6.479 20.164 -0.8050 0.4670 0.4106 41713TIP3 H235203 10.533 6.401 20.036 2.1696 -0.3293 0.3184 41714TIP3 OH235204 4.970 4.070 0.456 -0.3287 0.1875 0.9594 41714TIP3 H135205 4.978 4.141 0.392 -1.0968 -0.6153 -0.0891 41714TIP3 H235206 4.992 3.991 0.406 -0.4747 -0.4151 1.8215 41715TIP3 OH235207 8.386 3.451 19.742 0.4151 0.0110 0.1310 41715TIP3 H135208 8.443 3.384 19.706 1.2150 0.3089 0.8105 41715TIP3 H235209 8.408 3.454 19.835 0.5080 1.3178 0.0863 41716TIP3 OH235210 8.376 1.325 1.824 -0.2826 0.0082 -0.0004 41716TIP3 H135211 8.438 1.270 1.777 -1.4349 0.4285 -2.1449 41716TIP3 H235212 8.418 1.411 1.829 -1.6695 1.1892 -4.1832 41717TIP3 OH235213 2.992 6.782 21.525 -0.1108 0.0741 0.3911 41717TIP3 H135214 2.903 6.803 21.555 -0.0713 -0.8280 1.1462 41717TIP3 H235215 3.032 6.868 21.511 -1.9087 0.5954 -2.5028 41718TIP3 OH235216 6.068 8.913 22.063 -0.2432 -0.1591 0.1103 41718TIP3 H135217 6.138 8.876 22.009 0.9903 1.0579 0.8089 41718TIP3 H235218 5.990 8.865 22.036 1.2020 -3.2045 0.8993 41719TIP3 OH235219 8.434 2.531 20.809 0.0516 0.5929 -0.5721 41719TIP3 H135220 8.516 2.481 20.810 -0.9508 -1.1998 1.5900 41719TIP3 H235221 8.460 2.619 20.785 2.6203 0.0393 -0.0986 41720TIP3 OH235222 4.675 10.856 21.915 0.5194 0.1993 0.3402 41720TIP3 H135223 4.680 10.855 22.010 0.0111 2.4738 0.4570 41720TIP3 H235224 4.744 10.917 21.888 -0.5852 1.0826 -0.5900 41721TIP3 OH235225 0.043 10.345 21.790 -0.3535 0.0665 0.1800 41721TIP3 H135226 0.126 10.389 21.775 -0.0909 -0.5814 -0.2821 41721TIP3 H235227 0.034 10.283 21.717 -1.1602 0.0138 0.3099 41722TIP3 OH235228 9.353 9.919 0.769 -0.3681 -0.6707 0.5487 41722TIP3 H135229 9.408 9.991 0.737 -2.1211 -0.0598 -1.2678 41722TIP3 H235230 9.379 9.844 0.716 -1.9271 -0.1257 -1.0782 41723TIP3 OH235231 0.065 10.382 19.147 -0.1533 0.0732 0.4137 41723TIP3 H135232 -0.011 10.361 19.202 0.7147 0.5339 1.8490 41723TIP3 H235233 0.035 10.364 19.057 -1.3906 -1.4021 1.0648 41724TIP3 OH235234 6.108 5.591 20.529 0.1494 -0.4397 0.0503 41724TIP3 H135235 6.052 5.634 20.593 0.0976 -3.3948 2.1977 41724TIP3 H235236 6.197 5.610 20.559 0.3232 1.4601 -1.4330 41725TIP3 OH235237 2.993 9.947 0.650 -0.0980 -0.4131 0.2742 41725TIP3 H135238 2.991 10.027 0.701 0.0331 0.6573 -1.3115 41725TIP3 H235239 3.086 9.934 0.628 -0.2288 -0.4013 -0.3237 41726TIP3 OH235240 7.748 3.383 3.453 0.0506 -0.0329 -0.4654 41726TIP3 H135241 7.697 3.305 3.431 -0.9644 0.8203 -1.1916 41726TIP3 H235242 7.790 3.408 3.372 -0.3561 0.7012 -0.4529 41727TIP3 OH235243 8.232 5.003 3.134 -0.3705 -0.1621 -0.0522 41727TIP3 H135244 8.220 5.080 3.078 1.7212 -0.4105 -0.9363 41727TIP3 H235245 8.284 4.943 3.080 0.2868 -1.0996 1.5675 41728TIP3 OH235246 6.871 8.230 2.606 0.0298 -0.2585 0.1455 41728TIP3 H135247 6.907 8.306 2.651 -1.8248 0.6650 0.1586 41728TIP3 H235248 6.882 8.250 2.513 1.6500 -1.0732 0.1210 41729TIP3 OH235249 1.095 8.297 20.700 0.7314 0.0871 0.0129 41729TIP3 H135250 1.167 8.243 20.667 0.6980 -0.1965 0.4005 41729TIP3 H235251 1.097 8.375 20.644 0.5938 -0.4360 -0.7434 41730TIP3 OH235252 5.926 10.188 2.775 0.7630 0.8252 0.4844 41730TIP3 H135253 5.914 10.167 2.682 -1.9185 3.2262 0.1478 41730TIP3 H235254 6.019 10.207 2.783 0.9769 1.1598 -1.8869 41731TIP3 OH235255 10.262 5.702 20.212 0.3893 0.7222 -0.6467 41731TIP3 H135256 10.198 5.636 20.187 0.6239 -0.4726 1.7114 41731TIP3 H235257 10.343 5.653 20.227 0.5515 1.4924 1.2317 41732TIP3 OH235258 4.981 7.823 20.793 0.2051 -0.0550 0.4256 41732TIP3 H135259 4.944 7.779 20.716 -1.0098 1.1975 0.2766 41732TIP3 H235260 5.030 7.754 20.838 -0.1024 -1.1078 -0.8015 41733TIP3 OH235261 0.221 1.059 0.554 0.1526 -0.4704 0.0134 41733TIP3 H135262 0.224 0.964 0.542 -0.2043 -0.4680 -0.1100 41733TIP3 H235263 0.300 1.091 0.511 -0.1786 -0.6342 -0.7336 41734TIP3 OH235264 0.477 1.970 3.509 0.1220 0.5505 0.2418 41734TIP3 H135265 0.541 2.041 3.504 2.5388 -1.3947 1.3799 41734TIP3 H235266 0.395 2.010 3.481 1.5786 3.4719 -0.2639 41735TIP3 OH235267 11.208 4.021 2.752 0.4043 -0.0494 -0.1282 41735TIP3 H135268 11.120 4.039 2.721 0.5963 -0.3498 -0.8527 41735TIP3 H235269 11.265 4.044 2.678 0.8098 -1.5425 -0.3032 41736TIP3 OH235270 11.228 5.113 20.535 -0.1137 0.0227 0.2402 41736TIP3 H135271 11.134 5.129 20.537 -0.0066 0.7554 2.3742 41736TIP3 H235272 11.256 5.143 20.449 -1.6748 0.8702 -0.0074 41737TIP3 OH235273 6.727 6.309 20.902 -0.4702 0.2382 0.0783 41737TIP3 H135274 6.754 6.338 20.814 -1.0344 3.0889 0.7754 41737TIP3 H235275 6.810 6.285 20.945 0.1383 1.5762 -0.3053 41738TIP3 OH235276 7.021 2.564 3.101 0.1283 -0.4086 0.4813 41738TIP3 H135277 7.068 2.572 3.018 -0.5846 -1.9443 -0.1199 41738TIP3 H235278 7.035 2.473 3.128 0.6195 0.1322 2.2454 41739TIP3 OH235279 9.185 0.241 0.449 -0.4191 0.5766 -0.6589 41739TIP3 H135280 9.146 0.182 0.385 0.5098 -0.4256 -0.3289 41739TIP3 H235281 9.118 0.308 0.464 -0.8923 0.4895 -2.2062 41740TIP3 OH235282 2.951 9.300 0.943 0.0511 0.5656 -0.0922 41740TIP3 H135283 2.999 9.255 0.874 0.2725 0.3494 0.2023 41740TIP3 H235284 2.873 9.334 0.899 -0.6762 -1.0270 -0.1077 41741TIP3 OH235285 2.192 8.002 21.940 -0.0662 -0.2322 0.0130 41741TIP3 H135286 2.210 8.093 21.917 0.2043 -0.4861 -0.8134 41741TIP3 H235287 2.102 7.986 21.911 -0.4440 0.0215 0.9847 41742TIP3 OH235288 5.379 1.201 21.432 0.0311 -0.3367 0.3268 41742TIP3 H135289 5.417 1.214 21.345 -0.8585 -1.8852 -0.3250 41742TIP3 H235290 5.412 1.275 21.484 -0.3035 1.2537 -1.6072 41743TIP3 OH235291 8.505 8.025 2.683 0.5082 0.1929 0.2306 41743TIP3 H135292 8.510 8.062 2.595 1.0718 0.9095 0.5557 41743TIP3 H235293 8.569 7.954 2.682 1.6790 1.1998 0.5122 41744TIP3 OH235294 11.449 0.007 22.181 -0.5382 0.2457 -0.1794 41744TIP3 H135295 11.435 0.101 22.173 -0.3532 0.3300 0.4714 41744TIP3 H235296 11.541 -0.002 22.206 -0.3250 -0.1504 -1.0722 41745TIP3 OH235297 7.082 0.093 1.672 0.2607 -0.2089 -0.4203 41745TIP3 H135298 7.025 0.129 1.603 -0.8375 0.4373 0.7884 41745TIP3 H235299 7.054 0.002 1.681 -0.6369 0.1103 0.1842 41746TIP3 OH235300 8.353 7.006 0.170 0.2449 0.0799 -0.3262 41746TIP3 H135301 8.282 7.022 0.108 0.1569 0.0808 -0.2246 41746TIP3 H235302 8.429 6.989 0.114 0.0307 -0.5254 -0.4363 41747TIP3 OH235303 8.557 3.831 19.782 0.1525 0.2066 -0.0505 41747TIP3 H135304 8.465 3.853 19.773 -0.7043 -2.4922 1.0611 41747TIP3 H235305 8.594 3.902 19.835 -1.5831 0.6967 0.5682 41748TIP3 OH235306 0.845 2.499 21.244 0.8794 0.1613 -0.3014 41748TIP3 H135307 0.759 2.504 21.202 1.3592 0.4010 -1.2902 41748TIP3 H235308 0.845 2.414 21.289 -0.5007 0.8970 1.1587 41749TIP3 OH235309 9.312 10.669 2.529 -0.4358 0.4847 0.2072 41749TIP3 H135310 9.294 10.584 2.567 0.5566 -0.1485 -0.6672 41749TIP3 H235311 9.387 10.702 2.578 0.1469 0.1554 -0.4419 41750TIP3 OH235312 0.645 9.195 19.131 -0.4969 0.2886 0.3080 41750TIP3 H135313 0.673 9.125 19.072 -2.3016 -1.0496 0.9587 41750TIP3 H235314 0.709 9.192 19.203 0.6345 0.7102 -0.6480 41751TIP3 OH235315 3.210 1.060 22.455 -0.2425 -0.2152 0.6753 41751TIP3 H135316 3.256 0.977 22.469 -0.5440 -0.7612 -1.2896 41751TIP3 H235317 3.272 1.126 22.486 1.0963 -1.0405 -0.1326 41752TIP3 OH235318 7.944 4.029 2.929 -0.1840 0.1052 -0.1487 41752TIP3 H135319 7.971 3.974 2.856 -2.1268 -0.1616 -0.7235 41752TIP3 H235320 7.858 4.063 2.903 -0.1660 1.3689 1.2906 41753TIP3 OH235321 5.332 3.479 21.965 0.3637 0.2892 0.5481 41753TIP3 H135322 5.282 3.527 22.031 1.3217 -2.0257 3.1779 41753TIP3 H235323 5.271 3.414 21.931 -0.1349 1.4924 -0.9769 41754TIP3 OH235324 8.576 1.601 19.434 0.0880 -0.5709 0.7261 41754TIP3 H135325 8.564 1.618 19.340 0.5982 0.2003 0.7915 41754TIP3 H235326 8.617 1.515 19.438 2.8808 0.6261 0.0557 41755TIP3 OH235327 11.552 2.647 3.055 -0.1770 0.1989 0.1245 41755TIP3 H135328 11.545 2.591 2.978 0.9477 0.1852 0.0172 41755TIP3 H235329 11.508 2.598 3.125 0.1076 -0.4639 -0.1534 41756TIP3 OH235330 8.401 9.762 21.959 -0.0691 0.2384 0.9761 41756TIP3 H135331 8.333 9.781 22.024 -0.8166 -0.5200 0.4303 41756TIP3 H235332 8.458 9.699 22.003 -0.2740 0.1298 1.0872 41757TIP3 OH235333 7.750 9.553 2.676 -0.2602 0.0205 0.0159 41757TIP3 H135334 7.669 9.603 2.681 0.1180 0.5336 1.2182 41757TIP3 H235335 7.726 9.465 2.707 -0.1550 0.4397 1.3324 41758TIP3 OH235336 9.502 4.449 21.349 0.1616 -0.2931 -0.2699 41758TIP3 H135337 9.451 4.516 21.303 -0.4268 1.0559 2.2170 41758TIP3 H235338 9.582 4.440 21.296 -0.8925 0.3932 -2.0909 41759TIP3 OH235339 9.483 3.344 1.631 0.3778 0.6678 0.2047 41759TIP3 H135340 9.536 3.264 1.623 0.6219 0.8705 -0.2638 41759TIP3 H235341 9.493 3.388 1.546 0.1220 1.1214 0.4045 41760TIP3 OH235342 10.912 1.381 21.547 -0.6490 -0.4254 -0.3999 41760TIP3 H135343 10.941 1.423 21.628 -1.3589 -1.7475 0.5890 41760TIP3 H235344 10.874 1.452 21.494 1.9885 0.8937 -0.6601 41761TIP3 OH235345 9.156 10.235 19.194 0.3140 0.0574 0.4166 41761TIP3 H135346 9.140 10.199 19.107 -0.7569 -0.5375 0.8350 41761TIP3 H235347 9.144 10.330 19.183 -1.2295 -0.1395 0.1788 41762TIP3 OH235348 2.767 6.111 22.085 -0.0489 0.6021 0.5657 41762TIP3 H135349 2.694 6.049 22.084 0.3519 0.1268 0.3773 41762TIP3 H235350 2.755 6.163 22.006 2.3906 -2.5472 -2.1298 41763TIP3 OH235351 1.200 0.468 19.685 -0.0723 0.6855 -0.6015 41763TIP3 H135352 1.264 0.418 19.635 -0.5026 0.6727 -1.1502 41763TIP3 H235353 1.252 0.514 19.751 0.0665 -2.5669 1.7442 41764TIP3 OH235354 0.658 6.704 2.763 0.2026 0.5378 -0.2068 41764TIP3 H135355 0.580 6.651 2.780 0.9322 -0.2439 0.8184 41764TIP3 H235356 0.712 6.648 2.707 0.5185 0.6228 0.0136 41765TIP3 OH235357 9.030 11.510 22.037 -0.0805 -0.3038 -0.0466 41765TIP3 H135358 9.038 11.419 22.066 0.5164 -0.1646 0.2387 41765TIP3 H235359 9.053 11.507 21.944 1.7138 -0.1946 0.3503 41766TIP3 OH235360 0.169 11.403 0.943 0.1019 0.5890 0.4005 41766TIP3 H135361 0.102 11.470 0.958 -1.5682 -0.9840 0.3128 41766TIP3 H235362 0.168 11.349 1.022 -0.4241 -0.8284 -0.5376 41767TIP3 OH235363 5.956 7.683 21.550 0.0557 -0.0447 -0.2973 41767TIP3 H135364 5.915 7.658 21.633 -2.5283 0.1317 -1.4191 41767TIP3 H235365 5.903 7.756 21.518 0.5724 -0.5292 -2.3937 41768TIP3 OH235366 0.050 8.538 19.344 -0.2399 -0.3302 -0.2457 41768TIP3 H135367 0.068 8.452 19.382 -1.1174 -0.2836 0.2876 41768TIP3 H235368 0.043 8.596 19.419 -1.1661 -0.0763 -0.5236 41769TIP3 OH235369 9.501 0.633 21.189 0.5138 0.5944 -0.0015 41769TIP3 H135370 9.553 0.653 21.111 1.3657 -1.2010 0.0651 41769TIP3 H235371 9.566 0.613 21.257 -0.2193 -1.6011 0.1205 41770TIP3 OH235372 9.252 6.055 19.808 -0.5478 0.0268 -0.5709 41770TIP3 H135373 9.327 6.096 19.850 -0.6079 -0.8678 0.4646 41770TIP3 H235374 9.281 6.036 19.719 0.3313 -0.0088 -0.2816 41771TIP3 OH235375 3.785 10.245 21.670 0.5202 -0.6512 -0.0914 41771TIP3 H135376 3.784 10.341 21.678 -1.5933 -0.6744 0.6232 41771TIP3 H235377 3.738 10.214 21.747 0.9047 -2.2759 -0.4687 41772TIP3 OH235378 6.314 8.806 21.211 0.7147 0.3318 0.3277 41772TIP3 H135379 6.225 8.778 21.230 -0.2930 2.5621 -0.8014 41772TIP3 H235380 6.332 8.772 21.123 0.3262 1.2506 -0.1226 41773TIP3 OH235381 8.709 7.179 20.479 -0.0702 0.5119 -0.1428 41773TIP3 H135382 8.722 7.117 20.550 -1.6830 -0.4374 -0.6047 41773TIP3 H235383 8.616 7.171 20.458 0.6936 -0.9713 -3.8613 41774TIP3 OH235384 7.633 10.533 19.811 -0.0908 -0.2518 -0.1106 41774TIP3 H135385 7.713 10.528 19.759 0.4326 -0.1367 0.6703 41774TIP3 H235386 7.591 10.448 19.797 0.6514 -0.6888 0.2261 41775TIP3 OH235387 6.656 8.273 21.639 -0.1628 -0.1498 0.6116 41775TIP3 H135388 6.630 8.185 21.667 1.0921 -0.8863 -0.4175 41775TIP3 H235389 6.700 8.259 21.555 1.6600 1.2402 1.2722 41776TIP3 OH235390 6.276 1.837 19.948 0.1868 -0.0118 -0.0927 41776TIP3 H135391 6.188 1.803 19.929 -0.5142 1.1287 0.9495 41776TIP3 H235392 6.295 1.895 19.874 -0.4748 0.7009 0.2889 41777TIP3 OH235393 2.432 9.638 0.581 -0.3936 0.1902 0.2923 41777TIP3 H135394 2.482 9.580 0.522 -0.0113 2.7466 -2.1247 41777TIP3 H235395 2.408 9.582 0.654 2.6778 -2.2026 -0.2839 41778TIP3 OH235396 0.381 1.875 1.459 0.0279 0.6078 -0.0683 41778TIP3 H135397 0.398 1.835 1.374 -3.0130 0.5157 -0.7734 41778TIP3 H235398 0.392 1.969 1.445 -0.1249 0.5632 -0.4940 41779TIP3 OH235399 10.727 2.029 4.049 -0.5291 0.2393 0.4104 41779TIP3 H135400 10.787 1.988 4.111 -2.4166 0.3779 2.4472 41779TIP3 H235401 10.714 2.117 4.083 -1.9881 0.1562 0.1293 41780TIP3 OH235402 4.718 2.994 20.030 -0.0465 -0.9814 0.2078 41780TIP3 H135403 4.623 2.992 20.013 -0.1642 -1.3770 0.8743 41780TIP3 H235404 4.743 2.902 20.038 0.0830 -0.8478 1.6224 41781TIP3 OH235405 8.315 0.750 19.597 -0.0670 -0.7288 0.5855 41781TIP3 H135406 8.271 0.747 19.682 -1.0397 -1.0144 0.0948 41781TIP3 H235407 8.245 0.768 19.535 0.8490 0.9248 -0.0214 41782TIP3 OH235408 4.476 9.108 0.934 0.0276 0.1068 -0.2783 41782TIP3 H135409 4.511 9.196 0.928 -0.4348 0.2468 -1.1478 41782TIP3 H235410 4.464 9.080 0.842 -0.7807 -0.4610 -0.0195 41783TIP3 OH235411 7.075 0.772 0.802 0.5385 0.8017 -0.6394 41783TIP3 H135412 7.076 0.824 0.722 0.5312 0.7720 -0.6590 41783TIP3 H235413 6.986 0.783 0.836 -0.0063 -0.5313 -1.5295 41784TIP3 OH235414 1.642 11.304 20.493 0.3438 -0.5765 -0.6487 41784TIP3 H135415 1.660 11.236 20.559 1.5367 -0.9166 -1.2962 41784TIP3 H235416 1.686 11.382 20.527 -1.2975 -0.0005 0.2544 41785TIP3 OH235417 11.597 10.496 1.013 -0.0900 0.2320 -0.5566 41785TIP3 H135418 11.504 10.478 1.031 0.1506 -0.4416 0.0836 41785TIP3 H235419 11.620 10.565 1.075 -0.2198 0.5757 -0.8861 41786TIP3 OH235420 9.979 4.678 20.678 0.3486 0.5874 0.4335 41786TIP3 H135421 10.074 4.668 20.665 0.8720 1.8466 2.7181 41786TIP3 H235422 9.964 4.772 20.677 -1.0118 0.3888 -0.4830 41787TIP3 OH235423 0.666 6.980 2.999 -0.5662 0.3905 -0.2427 41787TIP3 H135424 0.616 6.999 2.920 0.9400 1.0519 -1.0858 41787TIP3 H235425 0.757 6.995 2.974 -0.0087 0.1634 1.4974 41788TIP3 OH235426 2.408 3.708 20.327 -0.0344 0.5605 0.9483 41788TIP3 H135427 2.313 3.695 20.333 -0.1025 1.0542 0.9438 41788TIP3 H235428 2.438 3.708 20.418 0.2557 -1.6502 0.9189 41789TIP3 OH235429 8.819 0.884 19.584 0.3254 0.0071 0.3333 41789TIP3 H135430 8.863 0.827 19.647 -0.8241 -1.4924 -0.1636 41789TIP3 H235431 8.726 0.877 19.606 -0.0346 -0.0234 -1.0923 41790TIP3 OH235432 1.002 5.183 1.442 0.3835 0.2977 0.5252 41790TIP3 H135433 0.958 5.267 1.449 1.3755 0.7443 1.6487 41790TIP3 H235434 1.075 5.199 1.381 0.5538 0.2410 0.7146 41791TIP3 OH235435 7.500 10.155 20.997 0.0488 0.0767 0.1781 41791TIP3 H135436 7.420 10.110 21.025 -0.4675 1.1881 0.5521 41791TIP3 H235437 7.543 10.180 21.079 0.3955 0.1624 -0.0250 41792TIP3 OH235438 8.163 11.393 0.820 0.1866 0.0948 0.0156 41792TIP3 H135439 8.235 11.414 0.760 0.6637 2.8970 1.4228 41792TIP3 H235440 8.195 11.317 0.869 1.3445 0.0759 -0.7236 41793TIP3 OH235441 5.139 5.702 0.769 0.2132 0.2157 -0.2923 41793TIP3 H135442 5.217 5.692 0.715 1.7657 -0.5560 1.9563 41793TIP3 H235443 5.080 5.633 0.739 0.8664 0.0729 -1.2731 41794TIP3 OH235444 11.035 1.811 3.520 -0.4066 -0.3391 0.5101 41794TIP3 H135445 11.067 1.895 3.554 -0.1582 -0.6208 0.9823 41794TIP3 H235446 11.051 1.816 3.426 1.2024 -0.5207 0.7366 41795TIP3 OH235447 4.814 3.939 22.469 0.4123 -0.2747 0.8139 41795TIP3 H135448 4.907 3.945 22.489 0.8007 -2.0882 -0.2663 41795TIP3 H235449 4.808 3.958 22.375 -0.7069 2.6167 1.3475 41796TIP3 OH235450 6.482 10.813 21.831 0.0738 -0.1297 0.0305 41796TIP3 H135451 6.481 10.909 21.829 0.3625 -0.0748 1.5116 41796TIP3 H235452 6.548 10.788 21.766 -0.1451 0.6620 -0.5067 41797TIP3 OH235453 3.222 3.440 20.968 -0.2712 0.9124 -0.8043 41797TIP3 H135454 3.248 3.358 20.925 -3.1940 0.3027 -1.6584 41797TIP3 H235455 3.249 3.509 20.908 -1.4202 0.2515 -2.1551 41798TIP3 OH235456 1.427 10.025 1.679 -0.5786 0.0699 0.0397 41798TIP3 H135457 1.488 10.011 1.751 1.3436 1.2335 -1.2781 41798TIP3 H235458 1.382 10.106 1.701 1.1708 1.3264 -0.7415 41799TIP3 OH235459 7.615 3.839 21.922 0.1635 0.5146 0.4246 41799TIP3 H135460 7.678 3.782 21.966 -0.0294 -1.4405 -1.6434 41799TIP3 H235461 7.663 3.874 21.847 -0.0952 2.1597 0.9919 41800TIP3 OH235462 8.372 10.892 21.997 -0.3216 -0.2074 -0.1655 41800TIP3 H135463 8.304 10.955 22.019 0.1034 0.5192 -0.9148 41800TIP3 H235464 8.409 10.924 21.915 -0.9710 -2.1340 -1.2784 41801TIP3 OH235465 2.408 10.087 1.084 0.3386 0.4127 0.4488 41801TIP3 H135466 2.323 10.053 1.058 0.4779 1.6609 -1.9674 41801TIP3 H235467 2.399 10.182 1.075 1.2582 0.7604 2.6521 41802TIP3 OH235468 4.777 11.297 21.354 0.4713 -0.1625 0.3599 41802TIP3 H135469 4.817 11.363 21.409 -1.5561 -0.1548 1.9249 41802TIP3 H235470 4.745 11.345 21.277 0.2299 0.4458 0.8365 41803TIP3 OH235471 10.314 2.047 20.824 -0.1683 0.0659 -0.4887 41803TIP3 H135472 10.308 2.120 20.762 -0.5046 1.4475 1.0926 41803TIP3 H235473 10.407 2.026 20.827 -0.1085 0.2066 -1.2174 41804TIP3 OH235474 6.390 6.517 1.159 -0.2464 -0.2263 0.0265 41804TIP3 H135475 6.297 6.494 1.153 -0.5078 0.9265 -0.6594 41804TIP3 H235476 6.407 6.525 1.253 -0.6317 -1.2254 0.1922 41805TIP3 OH235477 6.631 8.713 20.198 -0.0178 -0.5075 -0.0874 41805TIP3 H135478 6.576 8.662 20.140 1.2841 -0.0247 -1.8316 41805TIP3 H235479 6.716 8.668 20.198 0.1617 -0.2093 1.0326 41806TIP3 OH235480 3.919 11.280 2.449 0.1792 0.1258 -0.4395 41806TIP3 H135481 3.836 11.239 2.470 0.0222 1.3161 1.4394 41806TIP3 H235482 3.902 11.374 2.456 1.9608 0.3775 1.2165 41807TIP3 OH235483 3.962 9.120 20.246 0.6223 -0.6934 -0.5407 41807TIP3 H135484 4.003 9.197 20.286 -1.1844 0.6622 -1.1621 41807TIP3 H235485 3.877 9.114 20.288 1.0114 -2.8542 0.0302 41808TIP3 OH235486 0.574 6.495 18.981 0.9011 -0.1679 0.2359 41808TIP3 H135487 0.651 6.552 18.983 0.0913 0.9456 1.1774 41808TIP3 H235488 0.547 6.494 18.889 0.6049 1.4777 0.2704 41809TIP3 OH235489 7.659 2.898 0.223 0.0385 -0.1147 0.5945 41809TIP3 H135490 7.719 2.824 0.216 -0.8636 -0.7984 -0.1301 41809TIP3 H235491 7.649 2.912 0.317 -0.0159 -1.1129 0.7477 41810TIP3 OH235492 3.820 3.658 19.160 -0.0733 -0.2200 -0.0753 41810TIP3 H135493 3.886 3.655 19.229 -2.4615 1.9131 2.5729 41810TIP3 H235494 3.779 3.571 19.162 0.1375 -0.3077 0.9446 41811TIP3 OH235495 3.070 0.100 2.175 0.3750 0.1005 -0.2748 41811TIP3 H135496 3.154 0.141 2.195 -0.3680 1.9877 -0.8258 41811TIP3 H235497 3.005 0.168 2.193 -0.8793 -0.6778 -1.6550 41812TIP3 OH235498 1.203 2.522 20.324 -0.3519 0.1284 0.2771 41812TIP3 H135499 1.172 2.603 20.365 -1.7132 1.2525 -2.6891 41812TIP3 H235500 1.291 2.543 20.293 0.2541 -0.3733 1.5916 41813TIP3 OH235501 8.137 9.213 2.006 0.4332 0.1775 0.0654 41813TIP3 H135502 8.186 9.221 1.925 1.6346 -0.5830 0.6942 41813TIP3 H235503 8.079 9.290 2.006 -0.6486 -0.5436 -2.1707 41814TIP3 OH235504 0.064 6.192 19.196 -0.1136 0.0601 0.7684 41814TIP3 H135505 0.143 6.192 19.251 -0.8878 2.1912 1.9829 41814TIP3 H235506 0.097 6.207 19.107 0.8510 1.3722 1.3190 41815TIP3 OH235507 7.199 5.812 -0.000 -0.2355 0.1976 0.0254 41815TIP3 H135508 7.235 5.789 0.085 1.7652 0.7342 -0.6371 41815TIP3 H235509 7.160 5.899 0.012 -0.6632 -0.0565 0.5498 41816TIP3 OH235510 10.739 10.488 21.575 0.1632 -0.5757 -0.7380 41816TIP3 H135511 10.684 10.437 21.516 -1.0263 -0.8521 0.5605 41816TIP3 H235512 10.689 10.567 21.593 1.2580 0.2936 -1.3963 41817TIP3 OH235513 4.884 7.830 22.277 -0.4129 -0.0310 0.1584 41817TIP3 H135514 4.949 7.870 22.335 1.5892 0.8453 -2.4811 41817TIP3 H235515 4.891 7.736 22.296 -0.2384 0.2522 1.6811 41818TIP3 OH235516 3.353 9.386 19.823 0.0573 0.2210 -0.1627 41818TIP3 H135517 3.417 9.390 19.752 -0.1771 -1.8397 -0.5549 41818TIP3 H235518 3.400 9.343 19.894 -0.6074 -0.4596 -0.1300 41819TIP3 OH235519 0.440 8.737 21.330 0.1849 -0.0088 0.3416 41819TIP3 H135520 0.418 8.830 21.326 0.4301 0.0530 0.3903 41819TIP3 H235521 0.395 8.705 21.408 0.4770 0.1767 0.5935 41820TIP3 OH235522 5.433 0.247 22.323 -0.1899 0.1970 0.1928 41820TIP3 H135523 5.401 0.199 22.247 -0.3729 -0.0641 0.4344 41820TIP3 H235524 5.365 0.237 22.389 -0.6961 1.5938 -0.0686 41821TIP3 OH235525 2.810 9.300 21.140 -0.2227 -0.1302 0.2431 41821TIP3 H135526 2.804 9.325 21.048 -1.2642 -0.6066 0.1683 41821TIP3 H235527 2.813 9.383 21.187 -1.7429 0.1522 -0.1107 41822TIP3 OH235528 9.661 5.113 2.556 0.0807 -0.0339 0.2814 41822TIP3 H135529 9.599 5.114 2.484 1.6087 -0.0309 -1.0981 41822TIP3 H235530 9.684 5.205 2.570 2.3343 -0.1892 -1.6334 41823TIP3 OH235531 8.335 1.109 22.326 0.3183 -0.9159 0.4383 41823TIP3 H135532 8.296 1.106 22.238 -0.5804 -1.8195 0.8582 41823TIP3 H235533 8.275 1.060 22.381 1.0169 -0.5869 1.5241 41824TIP3 OH235534 9.152 11.167 22.377 -0.0589 0.3765 0.3664 41824TIP3 H135535 9.224 11.230 22.389 0.5261 0.0126 -1.0816 41824TIP3 H235536 9.096 11.207 22.310 -0.4145 -0.0327 0.4150 41825TIP3 OH235537 2.984 5.275 1.108 0.0513 0.7395 -0.6755 41825TIP3 H135538 2.918 5.221 1.063 -0.5517 1.3848 -0.5927 41825TIP3 H235539 2.942 5.361 1.117 0.8447 1.1116 -0.4540 41826TIP3 OH235540 8.226 6.578 2.208 -0.4158 -0.2722 0.2691 41826TIP3 H135541 8.283 6.597 2.282 -0.6719 -1.4864 0.8083 41826TIP3 H235542 8.229 6.657 2.154 0.5502 0.2580 1.0677 41827TIP3 OH235543 7.900 2.679 19.966 0.0041 0.7695 0.8635 41827TIP3 H135544 7.940 2.750 19.916 -1.9395 0.2087 -1.7208 41827TIP3 H235545 7.807 2.701 19.969 -0.4992 -1.1814 0.8601 41828TIP3 OH235546 9.783 4.184 21.762 -0.4535 -0.1439 0.0126 41828TIP3 H135547 9.729 4.230 21.827 -1.8750 -0.7089 -0.7378 41828TIP3 H235548 9.728 4.178 21.685 0.8950 -0.2823 -0.9722 41829TIP3 OH235549 2.808 10.938 2.561 0.0467 0.2811 -0.1028 41829TIP3 H135550 2.720 10.901 2.571 -0.7830 2.0185 -0.5856 41829TIP3 H235551 2.808 10.975 2.473 2.0420 -1.5234 -0.9530 41830TIP3 OH235552 9.119 11.192 19.648 -0.1770 -0.3858 -0.1445 41830TIP3 H135553 9.173 11.184 19.727 0.0016 -1.4286 -0.3539 41830TIP3 H235554 9.102 11.286 19.640 -0.6081 -0.2941 1.4134 41831TIP3 OH235555 10.755 5.745 20.931 -0.0248 0.1200 -1.1195 41831TIP3 H135556 10.849 5.729 20.939 -0.3676 -1.1548 1.5810 41831TIP3 H235557 10.715 5.659 20.941 -1.5372 0.9518 0.8309 41832TIP3 OH235558 1.239 4.249 0.348 0.2366 -1.0464 0.1113 41832TIP3 H135559 1.241 4.154 0.338 0.7498 -1.1516 1.1303 41832TIP3 H235560 1.226 4.263 0.442 -1.5684 -0.1115 -0.2168 41833TIP3 OH235561 2.103 5.888 21.916 0.2874 0.3010 -1.1118 41833TIP3 H135562 2.083 5.871 22.008 1.1954 1.6398 -0.6338 41833TIP3 H235563 2.043 5.957 21.890 -1.1038 -1.1733 -2.0594 41834TIP3 OH235564 2.150 7.784 21.087 0.3440 -0.0331 -0.0180 41834TIP3 H135565 2.099 7.816 21.161 1.7884 -0.1811 1.0690 41834TIP3 H235566 2.208 7.856 21.064 -1.9075 1.1168 -2.8909 41835TIP3 OH235567 2.011 3.436 20.338 0.4351 -0.3752 -0.5864 41835TIP3 H135568 1.972 3.387 20.410 0.2141 0.1625 -0.3354 41835TIP3 H235569 2.060 3.507 20.381 1.8488 -1.1393 -0.8748 41836TIP3 OH235570 5.741 0.715 3.108 -0.1094 0.1493 0.1201 41836TIP3 H135571 5.734 0.628 3.146 -1.8932 0.1094 -0.2161 41836TIP3 H235572 5.826 0.747 3.138 0.8934 -1.9461 -0.2964 41837TIP3 OH235573 3.504 3.600 21.838 -0.2994 -0.2002 -0.4515 41837TIP3 H135574 3.507 3.646 21.754 -0.7705 0.0959 -0.3072 41837TIP3 H235575 3.471 3.512 21.816 0.3400 -0.3926 -0.6837 41838TIP3 OH235576 8.711 5.028 22.074 -0.3433 0.4515 -0.3916 41838TIP3 H135577 8.677 5.111 22.107 0.5533 1.1697 -1.2051 41838TIP3 H235578 8.634 4.975 22.059 -0.9034 0.9590 0.6087 41839TIP3 OH235579 1.921 3.068 2.945 -0.2201 0.3431 -0.8157 41839TIP3 H135580 1.979 3.045 2.872 0.4633 -0.5213 -0.0287 41839TIP3 H235581 1.890 3.156 2.925 0.7984 0.5321 -1.6207 41840TIP3 OH235582 9.817 9.489 22.093 -0.3621 0.4051 -0.0780 41840TIP3 H135583 9.872 9.411 22.085 0.0894 0.6335 0.6073 41840TIP3 H235584 9.789 9.509 22.004 0.5115 0.1622 -0.4227 41841TIP3 OH235585 2.383 8.865 2.068 -0.1153 -0.4613 0.8524 41841TIP3 H135586 2.292 8.838 2.070 -0.0999 -0.4809 1.4814 41841TIP3 H235587 2.395 8.902 1.981 -0.7897 -0.2259 0.8547 41842TIP3 OH235588 9.104 3.884 1.836 -0.5207 -0.7026 -0.1997 41842TIP3 H135589 9.129 3.961 1.784 -0.4474 0.2815 1.2512 41842TIP3 H235590 9.009 3.879 1.826 -0.3318 -1.6914 -1.9639 41843TIP3 OH235591 8.685 0.255 1.924 -0.5700 0.0469 0.6248 41843TIP3 H135592 8.741 0.312 1.977 -0.3119 0.2287 0.1590 41843TIP3 H235593 8.601 0.300 1.923 0.3353 1.9086 -2.0320 41844TIP3 OH235594 2.594 10.040 21.739 -0.0613 -0.2090 0.4571 41844TIP3 H135595 2.605 10.007 21.829 0.1170 0.6399 0.7534 41844TIP3 H235596 2.665 10.104 21.728 1.2282 -1.7863 -1.0140 41845TIP3 OH235597 2.635 0.881 21.282 -0.3783 0.4485 -0.3033 41845TIP3 H135598 2.727 0.906 21.287 -0.3538 0.7499 -1.6681 41845TIP3 H235599 2.586 0.960 21.305 -0.2897 0.5510 -0.4653 41846TIP3 OH235600 2.222 8.252 2.768 -0.3496 0.0337 0.4388 41846TIP3 H135601 2.164 8.219 2.699 -0.6548 1.8197 -0.2387 41846TIP3 H235602 2.305 8.207 2.754 -0.4952 0.1384 -0.9451 41847TIP3 OH235603 2.011 5.305 2.216 1.0432 -0.3474 0.3184 41847TIP3 H135604 2.070 5.235 2.188 0.8604 -0.5960 0.5661 41847TIP3 H235605 2.032 5.319 2.308 1.8595 0.6830 -0.0025 41848TIP3 OH235606 5.235 8.508 21.091 0.0185 -0.0203 -0.2662 41848TIP3 H135607 5.205 8.500 21.000 1.5939 -2.4484 -0.6671 41848TIP3 H235608 5.157 8.488 21.143 -0.3954 -0.8856 -1.1644 41849TIP3 OH235609 5.716 4.503 20.929 -0.0838 -0.0796 -0.4034 41849TIP3 H135610 5.811 4.492 20.923 -0.1132 -0.6648 0.1467 41849TIP3 H235611 5.685 4.423 20.971 -0.4522 1.4479 2.5339 41850TIP3 OH235612 7.482 5.585 2.423 0.1489 -0.7318 -0.4530 41850TIP3 H135613 7.410 5.648 2.427 0.0080 -0.9391 0.9331 41850TIP3 H235614 7.561 5.638 2.435 0.1409 -0.6446 -0.7836 41851TIP3 OH235615 11.567 7.118 0.183 -0.1879 0.1951 -0.8428 41851TIP3 H135616 11.474 7.113 0.205 0.4187 -1.2344 1.8689 41851TIP3 H235617 11.590 7.029 0.157 0.8490 -0.0560 0.7876 41852TIP3 OH235618 10.942 3.736 21.440 0.2490 -0.2046 0.0962 41852TIP3 H135619 10.946 3.677 21.364 -1.1683 -0.3462 0.1069 41852TIP3 H235620 10.850 3.733 21.468 -0.2937 3.3271 -0.9319 41853TIP3 OH235621 10.733 10.176 0.790 0.1042 0.4822 0.6605 41853TIP3 H135622 10.667 10.137 0.847 1.2559 -1.5620 0.6984 41853TIP3 H235623 10.793 10.104 0.771 2.3954 2.2800 0.7282 41854TIP3 OH235624 9.659 3.463 1.839 0.9907 -0.2660 0.6399 41854TIP3 H135625 9.726 3.524 1.809 1.0581 -1.1164 -1.0820 41854TIP3 H235626 9.591 3.468 1.772 0.0088 -0.4857 1.6067 41855TIP3 OH235627 7.320 11.435 1.996 -0.2115 -0.1672 0.1892 41855TIP3 H135628 7.371 11.516 1.996 -0.1792 -0.1853 -0.4331 41855TIP3 H235629 7.383 11.369 2.026 0.3125 -0.2870 -1.0957 41856TIP3 OH235630 11.415 10.691 21.461 -0.0478 0.1577 -0.4632 41856TIP3 H135631 11.419 10.780 21.428 2.4109 -0.1726 -1.2632 41856TIP3 H235632 11.339 10.653 21.418 -1.2853 1.8922 0.0806 41857TIP3 OH235633 5.335 6.048 3.210 0.0043 -0.3655 -0.1815 41857TIP3 H135634 5.427 6.028 3.229 0.1501 0.1330 -0.3472 41857TIP3 H235635 5.330 6.050 3.114 0.2822 1.6013 -0.2003 41858TIP3 OH235636 3.419 10.795 21.510 -0.2011 0.3455 -0.3232 41858TIP3 H135637 3.456 10.771 21.425 0.9635 0.2811 0.1763 41858TIP3 H235638 3.372 10.877 21.494 -3.2286 -1.5324 -1.8050 41859TIP3 OH235639 7.095 0.980 0.629 -0.3650 0.1608 -0.3036 41859TIP3 H135640 7.088 1.071 0.598 0.0466 -0.0498 -1.0390 41859TIP3 H235641 7.179 0.950 0.595 -0.0471 -0.1920 0.7792 41860TIP3 OH235642 3.868 3.501 22.465 0.6817 0.0582 -0.6389 41860TIP3 H135643 3.780 3.485 22.432 -0.1286 -0.2221 1.4955 41860TIP3 H235644 3.898 3.578 22.416 -0.2017 -0.6101 -2.3116 41861TIP3 OH235645 8.054 11.110 2.129 0.6978 -0.2413 0.0687 41861TIP3 H135646 8.100 11.185 2.167 0.5122 0.2639 -0.6723 41861TIP3 H235647 8.122 11.059 2.086 0.5377 0.8983 -1.6757 41862TIP3 OH235648 1.208 7.405 0.718 -0.4300 -0.2659 -0.8801 41862TIP3 H135649 1.301 7.423 0.701 -0.5086 -1.0361 -2.2490 41862TIP3 H235650 1.163 7.485 0.691 -0.0566 0.8712 1.5844 41863TIP3 OH235651 10.897 2.864 20.290 -0.5091 0.3142 0.0091 41863TIP3 H135652 10.864 2.774 20.295 -0.4069 0.2959 0.4288 41863TIP3 H235653 10.940 2.870 20.205 0.1689 -0.2758 0.3008 41864TIP3 OH235654 4.153 5.002 20.197 -0.2457 0.2202 -0.5189 41864TIP3 H135655 4.152 5.084 20.149 -0.7782 -0.5723 -1.9355 41864TIP3 H235656 4.073 4.957 20.170 0.7800 -1.4164 -1.0293 41865TIP3 OH235657 3.727 9.796 19.099 0.3870 0.7505 -0.4075 41865TIP3 H135658 3.773 9.809 19.182 -0.0614 -0.1052 -0.0222 41865TIP3 H235659 3.667 9.723 19.115 0.4325 0.4486 -1.5423 41866TIP3 OH235660 3.545 7.433 21.418 -0.3600 -0.6239 -0.4216 41866TIP3 H135661 3.576 7.431 21.327 0.7740 -2.6535 -0.0331 41866TIP3 H235662 3.592 7.363 21.461 -1.0138 0.1916 1.7337 41867TIP3 OH235663 7.500 8.998 0.735 -0.4916 0.2198 0.0308 41867TIP3 H135664 7.492 9.075 0.679 0.7032 -0.4818 -1.1358 41867TIP3 H235665 7.412 8.986 0.771 -0.2283 3.5633 2.2272 41868TIP3 OH235666 3.103 9.927 21.960 -0.3590 -0.3898 -0.0390 41868TIP3 H135667 3.057 9.883 21.889 0.1234 -0.6943 -0.1744 41868TIP3 H235668 3.180 9.871 21.976 0.8659 0.9502 -0.9529 41869TIP3 OH235669 8.339 10.743 0.929 0.0214 0.1186 -0.3908 41869TIP3 H135670 8.390 10.731 1.009 0.9369 -0.9595 -1.1102 41869TIP3 H235671 8.249 10.724 0.955 -0.1731 2.5141 1.0134 41870TIP3 OH235672 11.201 1.967 0.211 0.3007 -0.2690 -0.0526 41870TIP3 H135673 11.129 1.931 0.159 0.0582 -1.1547 0.8760 41870TIP3 H235674 11.206 2.059 0.185 -2.8076 0.5073 1.6288 41871TIP3 OH235675 10.019 3.561 2.872 0.2561 -0.7445 0.5608 41871TIP3 H135676 10.037 3.469 2.893 2.1320 -0.8889 -1.3719 41871TIP3 H235677 9.933 3.559 2.829 0.7191 -1.7662 -0.3614 41872TIP3 OH235678 11.434 2.832 22.260 -0.1165 0.1183 -0.2812 41872TIP3 H135679 11.400 2.888 22.190 -1.6100 3.2942 2.6732 41872TIP3 H235680 11.522 2.865 22.277 -0.1907 0.1493 0.0549 41873TIP3 OH235681 0.788 11.070 22.194 -1.0592 -0.3816 -0.0277 41873TIP3 H135682 0.765 11.161 22.178 0.6217 0.2076 0.6312 41873TIP3 H235683 0.769 11.056 22.287 -0.1712 -0.3096 0.1750 41874TIP3 OH235684 2.875 4.684 2.296 -0.2534 0.2732 0.3063 41874TIP3 H135685 2.953 4.648 2.340 0.4127 0.9473 -0.2980 41874TIP3 H235686 2.805 4.624 2.321 0.6027 -0.7955 0.2518 41875TIP3 OH235687 3.096 5.935 2.501 0.6169 0.2677 0.0303 41875TIP3 H135688 3.085 5.854 2.550 1.4545 0.2366 0.1762 41875TIP3 H235689 3.069 5.913 2.412 -1.2073 0.4004 0.5002 41876TIP3 OH235690 4.487 0.954 1.847 -0.0943 0.5138 0.0144 41876TIP3 H135691 4.412 0.914 1.891 -0.8755 -0.9654 -2.4883 41876TIP3 H235692 4.477 1.048 1.865 -2.0122 0.2696 0.5119 41877TIP3 OH235693 3.721 7.119 3.403 -0.7453 0.7809 0.2949 41877TIP3 H135694 3.686 7.171 3.476 -0.8752 -1.9051 2.3358 41877TIP3 H235695 3.652 7.055 3.385 0.3493 -0.2534 -0.3683 41878TIP3 OH235696 4.498 0.060 19.792 0.2314 0.1525 0.0499 41878TIP3 H135697 4.410 0.061 19.753 0.5235 -0.1920 -0.6306 41878TIP3 H235698 4.524 -0.032 19.792 0.5181 0.2311 0.4292 41879TIP3 OH235699 9.491 0.172 20.714 -0.1293 0.2608 -0.4841 41879TIP3 H135700 9.406 0.201 20.748 -1.6816 0.8675 -4.4203 41879TIP3 H235701 9.554 0.233 20.753 -1.7340 1.1595 0.8600 41880TIP3 OH235702 0.691 0.063 19.765 0.6876 0.5217 0.7018 41880TIP3 H135703 0.654 0.130 19.822 -3.3982 0.2247 -1.1951 41880TIP3 H235704 0.671 0.093 19.676 -0.5521 -2.6670 -0.2472 41881TIP3 OH235705 7.400 3.670 21.094 0.1172 0.2121 -0.0446 41881TIP3 H135706 7.436 3.622 21.169 0.0273 0.6117 0.2560 41881TIP3 H235707 7.417 3.613 21.019 0.4822 -0.0537 0.2361 41882TIP3 OH235708 11.374 0.527 2.967 0.3080 -0.2916 0.1338 41882TIP3 H135709 11.399 0.568 3.050 -2.0176 -1.1505 1.3432 41882TIP3 H235710 11.304 0.466 2.990 -3.0746 2.0436 -2.9154 41883TIP3 OH235711 6.931 9.172 2.168 0.1742 -0.3392 -0.4205 41883TIP3 H135712 6.937 9.231 2.093 0.2597 0.6311 0.3219 41883TIP3 H235713 7.020 9.168 2.202 -0.3924 2.1283 1.7270 41884TIP3 OH235714 3.853 10.275 2.869 0.1913 -0.5782 0.3854 41884TIP3 H135715 3.865 10.207 2.935 1.1723 -1.5827 -0.7613 41884TIP3 H235716 3.827 10.227 2.790 -0.1502 0.4933 -0.1778 41885TIP3 OH235717 8.912 4.682 2.672 0.6325 0.0662 -0.2093 41885TIP3 H135718 8.962 4.746 2.621 -0.0937 1.1972 0.4796 41885TIP3 H235719 8.977 4.616 2.696 1.9239 1.6695 0.9371 41886TIP3 OH235720 6.000 1.815 19.927 -0.4986 -0.0721 0.2515 41886TIP3 H135721 5.933 1.843 19.988 0.3972 0.4081 1.0321 41886TIP3 H235722 5.951 1.779 19.852 -1.7478 3.5245 -0.8610 41887TIP3 OH235723 2.809 1.802 20.275 0.6107 0.3905 -0.3277 41887TIP3 H135724 2.831 1.724 20.225 -0.7250 0.5089 -1.1524 41887TIP3 H235725 2.885 1.817 20.331 1.8614 -0.1830 -1.7833 41888TIP3 OH235726 8.350 9.642 2.438 0.2830 0.5373 -0.5885 41888TIP3 H135727 8.310 9.614 2.355 0.8569 -0.2674 -0.6142 41888TIP3 H235728 8.444 9.641 2.420 0.4545 -0.2959 0.2541 41889TIP3 OH235729 10.512 10.128 1.361 0.2371 -0.0659 -0.1064 41889TIP3 H135730 10.478 10.040 1.379 0.6515 -0.1375 0.3785 41889TIP3 H235731 10.457 10.162 1.291 -0.1754 -0.5643 -0.0299 41890TIP3 OH235732 10.863 5.826 21.571 -0.1347 -0.0685 0.1883 41890TIP3 H135733 10.952 5.803 21.599 0.8029 2.1487 -0.7089 41890TIP3 H235734 10.847 5.769 21.496 0.6636 -0.2807 0.1658 41891TIP3 OH235735 7.050 0.631 22.097 0.3577 0.1060 -0.6616 41891TIP3 H135736 6.999 0.620 22.178 0.6768 0.7614 -0.3637 41891TIP3 H235737 7.042 0.547 22.052 0.1038 -0.2401 0.0158 41892TIP3 OH235738 2.856 9.857 2.560 0.1163 -0.1126 0.3392 41892TIP3 H135739 2.835 9.819 2.644 0.3634 -0.8023 0.0944 41892TIP3 H235740 2.853 9.784 2.498 2.6608 -0.1916 0.2062 41893TIP3 OH235741 2.967 7.341 21.324 -0.1332 -0.1680 0.4754 41893TIP3 H135742 3.043 7.297 21.284 -2.4873 -2.9213 -1.4239 41893TIP3 H235743 2.916 7.372 21.249 -0.5887 2.2598 1.7253 41894TIP3 OH235744 1.170 6.219 0.750 -0.2064 -0.0569 0.6821 41894TIP3 H135745 1.201 6.290 0.807 0.3861 0.3325 -0.1107 41894TIP3 H235746 1.207 6.239 0.664 -0.8753 -0.7799 0.2105 41895TIP3 OH235747 0.632 2.080 19.757 0.0322 -1.0666 0.7158 41895TIP3 H135748 0.612 2.118 19.672 2.1079 -2.1823 -0.3343 41895TIP3 H235749 0.640 2.155 19.816 -0.1045 -0.1937 -0.3600 41896TIP3 OH235750 10.613 9.192 0.444 -0.0095 0.0419 0.3584 41896TIP3 H135751 10.609 9.197 0.349 0.2017 -1.6818 0.2148 41896TIP3 H235752 10.705 9.207 0.465 -0.1899 1.1800 0.3667 41897TIP3 OH235753 5.387 9.460 19.607 0.6922 -0.3186 0.0212 41897TIP3 H135754 5.462 9.427 19.558 -0.4323 -2.3372 -0.4643 41897TIP3 H235755 5.371 9.395 19.675 -0.9517 -0.2426 -0.2471 41898TIP3 OH235756 1.643 2.169 21.862 -0.3157 0.0454 -0.4410 41898TIP3 H135757 1.686 2.088 21.837 -2.3059 -1.5331 0.9398 41898TIP3 H235758 1.549 2.148 21.865 -0.8371 2.1444 0.7659 41899TIP3 OH235759 5.660 10.340 21.398 -0.7428 0.0050 0.9259 41899TIP3 H135760 5.722 10.401 21.439 -0.4687 -0.8130 1.7719 41899TIP3 H235761 5.594 10.325 21.465 -0.0547 -1.6958 1.2783 41900TIP3 OH235762 9.610 6.526 2.341 -0.0671 -0.1402 0.3510 41900TIP3 H135763 9.596 6.577 2.421 -1.2976 -0.5271 0.3906 41900TIP3 H235764 9.592 6.436 2.366 -0.0042 -0.3243 -0.2554 41901TIP3 OH235765 0.015 6.414 0.745 -0.1680 0.3150 0.0195 41901TIP3 H135766 0.024 6.325 0.778 -0.2967 0.0319 -0.6754 41901TIP3 H235767 0.007 6.468 0.823 1.8979 -0.0315 0.5487 41902TIP3 OH235768 6.221 0.721 1.275 0.0842 -0.2381 -0.2368 41902TIP3 H135769 6.236 0.805 1.318 -0.2104 -0.5425 0.4754 41902TIP3 H235770 6.224 0.657 1.346 -1.4612 -0.6436 -0.4986 41903TIP3 OH235771 0.903 2.468 1.690 0.0217 -0.6997 -0.3022 41903TIP3 H135772 0.973 2.528 1.666 -0.5936 0.7481 1.3494 41903TIP3 H235773 0.945 2.403 1.747 0.1030 -0.0384 0.3995 41904TIP3 OH235774 1.492 3.812 18.980 0.6382 0.2321 -0.0277 41904TIP3 H135775 1.526 3.726 18.954 -0.2088 0.0227 -0.4753 41904TIP3 H235776 1.403 3.814 18.945 0.1791 0.7727 1.1015 41905TIP3 OH235777 0.277 8.145 2.032 0.1856 0.1150 0.1823 41905TIP3 H135778 0.295 8.051 2.039 0.8186 0.2181 0.0432 41905TIP3 H235779 0.348 8.186 2.081 -1.0262 0.4729 1.7323 41906TIP3 OH235780 3.157 3.585 2.355 0.1978 0.4798 -0.2769 41906TIP3 H135781 3.067 3.556 2.336 0.3753 -0.0483 -0.3117 41906TIP3 H235782 3.154 3.610 2.447 0.2886 -0.5985 0.0247 41907TIP3 OH235783 3.924 10.554 0.870 0.2511 0.3484 -0.4022 41907TIP3 H135784 3.860 10.483 0.865 -0.4191 0.4922 3.3178 41907TIP3 H235785 3.948 10.558 0.963 2.1036 3.4129 -0.8783 41908TIP3 OH235786 1.209 2.471 0.643 0.4032 -0.8611 0.1190 41908TIP3 H135787 1.195 2.454 0.736 -1.3292 0.9932 0.2688 41908TIP3 H235788 1.121 2.469 0.605 0.9799 -0.5729 -1.2898 41909TIP3 OH235789 1.470 1.586 21.180 0.0587 0.4142 0.3839 41909TIP3 H135790 1.451 1.576 21.273 -1.6313 2.8846 0.3962 41909TIP3 H235791 1.384 1.591 21.138 0.7537 1.3457 -1.0129 41910TIP3 OH235792 3.148 8.867 20.740 0.8531 -0.2009 0.8905 41910TIP3 H135793 3.053 8.859 20.749 0.7311 0.6336 0.4583 41910TIP3 H235794 3.183 8.825 20.818 0.1323 -0.5767 1.0221 41911TIP3 OH235795 0.345 7.388 1.246 0.5236 -0.0349 0.5996 41911TIP3 H135796 0.323 7.473 1.207 0.4075 -0.6539 -0.7169 41911TIP3 H235797 0.275 7.371 1.308 1.1619 1.3710 1.7750 41912TIP3 OH235798 7.998 4.728 21.813 -0.0175 0.2148 -0.3195 41912TIP3 H135799 7.998 4.811 21.861 -0.6517 0.2835 -0.4193 41912TIP3 H235800 7.938 4.744 21.740 1.1570 0.2134 -1.3083 41913TIP3 OH235801 9.491 3.036 19.960 0.2184 0.2359 0.4367 41913TIP3 H135802 9.561 3.040 20.025 1.4069 -0.2535 -0.7740 41913TIP3 H235803 9.485 3.125 19.926 -1.1571 0.7706 1.9103 41914TIP3 OH235804 8.067 1.009 21.528 -0.1052 0.0869 0.5028 41914TIP3 H135805 8.086 1.094 21.489 -0.5943 0.1697 0.4438 41914TIP3 H235806 7.994 1.025 21.588 0.5898 -0.0504 1.4119 41915TIP3 OH235807 8.111 3.203 2.764 0.0704 -0.0255 0.0997 41915TIP3 H135808 8.177 3.139 2.740 0.7829 0.0247 1.7944 41915TIP3 H235809 8.145 3.244 2.843 0.0827 3.1023 -1.3683 41916TIP3 OH235810 10.395 1.966 22.196 0.2250 -0.8968 0.3567 41916TIP3 H135811 10.328 1.958 22.264 -0.3071 -0.2881 -0.0926 41916TIP3 H235812 10.448 2.041 22.224 -0.7693 0.1697 -0.5472 41917TIP3 OH235813 8.940 6.807 1.238 0.1798 0.1446 -0.0480 41917TIP3 H135814 9.032 6.791 1.218 0.3463 -0.3472 1.0341 41917TIP3 H235815 8.893 6.784 1.158 0.8449 -1.3099 -0.0352 41918TIP3 OH235816 8.789 2.268 19.706 -0.2214 0.0225 -0.1719 41918TIP3 H135817 8.734 2.333 19.749 -0.0235 0.1047 -0.0438 41918TIP3 H235818 8.793 2.195 19.768 0.8468 0.5272 0.3673 41919TIP3 OH235819 1.192 5.905 20.766 0.2337 0.7663 -0.6249 41919TIP3 H135820 1.138 5.837 20.726 0.1407 0.5199 -0.0905 41919TIP3 H235821 1.164 5.907 20.857 0.9033 0.8527 -0.4135 41920TIP3 OH235822 1.048 8.503 0.488 0.1900 -0.1623 -0.3270 41920TIP3 H135823 1.089 8.561 0.552 0.7292 -0.1812 -0.6538 41920TIP3 H235824 1.107 8.504 0.413 -1.3274 1.3347 -1.5995 41921TIP3 OH235825 9.426 2.964 0.476 0.1332 0.4062 -0.1432 41921TIP3 H135826 9.364 3.006 0.535 -0.4379 -0.7620 0.1286 41921TIP3 H235827 9.390 2.977 0.389 -1.5155 -1.7378 0.1137 41922TIP3 OH235828 8.985 2.982 20.265 0.1798 0.2295 0.4231 41922TIP3 H135829 8.890 2.980 20.266 0.1055 1.2618 -0.7474 41922TIP3 H235830 9.007 3.076 20.265 1.1532 0.0222 -0.2955 41923TIP3 OH235831 6.042 2.112 1.552 -0.3388 -0.1946 0.5853 41923TIP3 H135832 6.090 2.178 1.501 1.5010 -1.9378 -0.0936 41923TIP3 H235833 5.972 2.083 1.493 -0.0356 -0.1351 0.1921 41924TIP3 OH235834 6.596 10.599 20.000 -0.3304 0.5000 -0.9042 41924TIP3 H135835 6.673 10.635 20.045 0.7875 -1.6918 -0.9367 41924TIP3 H235836 6.528 10.595 20.067 0.2556 0.4867 -0.3045 41925TIP3 OH235837 0.767 0.030 21.912 0.1454 0.2905 0.3443 41925TIP3 H135838 0.700 0.046 21.978 0.0127 0.7445 0.1039 41925TIP3 H235839 0.845 0.005 21.962 -0.4566 -1.2138 0.5813 41926TIP3 OH235840 3.307 4.318 3.272 -0.0137 -0.4131 0.5082 41926TIP3 H135841 3.325 4.375 3.347 1.7237 0.2649 -0.3744 41926TIP3 H235842 3.213 4.329 3.256 -0.6605 -1.3724 3.1726 41927TIP3 OH235843 2.928 6.030 13.917 -0.0935 0.3188 -0.0170 41927TIP3 H135844 2.901 5.943 13.888 -0.0550 0.6771 -1.1605 41927TIP3 H235845 2.976 6.066 13.843 -1.7363 2.0660 -0.3055 41928TIP3 OH235846 10.079 3.526 19.170 -0.0295 -0.0531 0.0225 41928TIP3 H135847 10.070 3.523 19.265 0.6880 0.1228 0.1036 41928TIP3 H235848 9.997 3.489 19.136 0.4818 -1.9178 0.7191 41929TIP3 OH235849 3.782 3.532 19.699 0.2529 0.6420 0.3105 41929TIP3 H135850 3.812 3.618 19.667 1.8152 0.3100 0.8303 41929TIP3 H235851 3.775 3.479 19.620 -0.1084 1.0474 0.0579 41930TIP3 OH235852 11.002 3.819 22.190 -0.9002 0.1755 -0.2550 41930TIP3 H135853 10.964 3.895 22.236 0.3384 0.4991 0.2896 41930TIP3 H235854 10.943 3.804 22.116 -2.9418 -0.3185 1.3757 41931TIP3 OH235855 9.722 10.775 21.189 -0.1580 -0.1857 -0.2595 41931TIP3 H135856 9.641 10.736 21.156 -1.3400 1.3772 0.6961 41931TIP3 H235857 9.762 10.816 21.113 -1.0965 0.4029 -0.4495 41932TIP3 OH235858 1.868 10.585 2.627 -0.0594 0.4552 -0.0329 41932TIP3 H135859 1.817 10.515 2.668 0.4533 0.1648 0.1056 41932TIP3 H235860 1.805 10.657 2.618 -0.9248 -0.4256 -1.3006 41933TIP3 OH235861 1.481 11.253 8.812 -0.6678 -0.0639 0.6747 41933TIP3 H135862 1.392 11.222 8.826 -0.8154 -0.1221 -0.3678 41933TIP3 H235863 1.536 11.184 8.850 -1.0587 0.0726 1.5135 41934TIP3 OH235864 1.393 11.119 1.544 0.2725 -0.4097 -0.0549 41934TIP3 H135865 1.451 11.195 1.534 -1.0057 0.5890 -0.3333 41934TIP3 H235866 1.341 11.119 1.463 -0.2556 -1.1233 0.2773 41935TIP3 OH235867 5.561 7.192 21.346 -0.0185 0.1790 0.3175 41935TIP3 H135868 5.594 7.254 21.411 1.7031 -2.1959 1.8663 41935TIP3 H235869 5.614 7.208 21.268 0.8568 0.2271 0.9160 41936TIP3 OH235870 0.303 1.111 19.186 0.3530 -0.3074 0.5220 41936TIP3 H135871 0.276 1.029 19.144 -2.7238 1.1360 -0.5999 41936TIP3 H235872 0.252 1.115 19.266 -1.0338 1.3379 -0.3784 41937TIP3 OH235873 7.833 11.438 18.924 -0.0166 0.1526 -0.0673 41937TIP3 H135874 7.765 11.505 18.913 -0.7605 -0.7944 -1.5782 41937TIP3 H235875 7.785 11.356 18.934 0.8809 -0.4723 -0.6771 41938TIP3 OH235876 8.908 4.947 1.296 -0.1372 -0.3194 -0.2129 41938TIP3 H135877 8.920 4.885 1.368 -0.3251 -1.0903 -0.8301 41938TIP3 H235878 8.996 4.968 1.267 -0.0857 -0.7459 -0.3716 41939TIP3 OH235879 4.847 6.397 20.979 -0.0550 0.4992 -0.3713 41939TIP3 H135880 4.898 6.430 21.053 0.6030 -0.6805 -0.2851 41939TIP3 H235881 4.831 6.475 20.925 -0.5843 1.3899 0.9987 41940TIP3 OH235882 5.671 2.065 21.009 -0.3652 -0.7985 0.2542 41940TIP3 H135883 5.635 2.147 20.975 -0.9693 -1.4599 -0.7712 41940TIP3 H235884 5.736 2.039 20.944 0.8886 -0.4195 1.3094 41941TIP3 OH235885 5.219 3.321 0.798 0.3979 -0.0497 0.2667 41941TIP3 H135886 5.167 3.350 0.873 -1.8297 -2.2458 -0.2890 41941TIP3 H235887 5.257 3.237 0.825 -1.4514 -1.5108 -1.3444 41942TIP3 OH235888 4.921 4.544 21.090 0.0574 -0.0575 0.4707 41942TIP3 H135889 4.961 4.494 21.019 1.3189 0.3887 0.8439 41942TIP3 H235890 4.993 4.594 21.128 -0.8710 0.8341 1.1243 41943TIP3 OH235891 10.692 9.302 9.303 0.2652 -0.6862 -0.1634 41943TIP3 H135892 10.765 9.259 9.347 -1.4531 -2.1035 1.4763 41943TIP3 H235893 10.622 9.238 9.304 -1.0586 0.6509 -1.6153 41944TIP3 OH235894 3.133 4.540 0.824 -0.1838 0.0712 -0.1012 41944TIP3 H135895 3.176 4.608 0.771 0.1405 1.3328 1.6765 41944TIP3 H235896 3.040 4.561 0.817 -0.3838 -1.1784 -1.9670 41945TIP3 OH235897 3.263 1.309 2.076 0.4090 -0.2568 -0.2954 41945TIP3 H135898 3.223 1.389 2.043 0.1375 -0.1798 0.2058 41945TIP3 H235899 3.218 1.239 2.030 -0.1514 -0.1615 0.0915 41946TIP3 OH235900 9.555 7.516 2.865 0.0680 0.2016 0.0034 41946TIP3 H135901 9.636 7.545 2.822 0.0518 -0.6624 -0.6423 41946TIP3 H235902 9.486 7.568 2.825 0.1969 0.2622 -0.1400 41947TIP3 OH235903 10.275 8.348 20.018 0.2133 -0.8561 0.3881 41947TIP3 H135904 10.291 8.258 19.989 -0.7217 -1.0055 0.3295 41947TIP3 H235905 10.255 8.340 20.111 -0.9861 -0.8497 0.1480 41948TIP3 OH235906 7.152 10.254 2.802 0.2731 -0.1909 0.5301 41948TIP3 H135907 7.239 10.268 2.840 0.4600 -0.6181 0.2717 41948TIP3 H235908 7.152 10.306 2.722 0.2192 -0.0355 0.6305 41949TIP3 OH235909 3.838 5.554 2.476 -0.3589 0.3121 0.3606 41949TIP3 H135910 3.891 5.474 2.473 2.5443 2.0688 0.4506 41949TIP3 H235911 3.841 5.589 2.387 -0.6604 0.8852 0.5703 41950TIP3 OH235912 7.244 10.080 21.744 -1.0952 -0.1002 0.3755 41950TIP3 H135913 7.215 9.997 21.708 -1.6810 0.8307 -1.3866 41950TIP3 H235914 7.337 10.067 21.763 -1.4420 -1.4977 1.2422 41951TIP3 OH235915 0.029 0.723 18.898 -0.2797 -0.1090 0.1334 41951TIP3 H135916 -0.000 0.808 18.931 1.3879 0.3901 0.4518 41951TIP3 H235917 0.070 0.742 18.814 2.6685 -0.0418 1.4354 41952TIP3 OH235918 10.573 7.974 20.878 0.5165 -0.2906 -0.6580 41952TIP3 H135919 10.602 7.979 20.787 -1.1498 -1.1472 -1.2771 41952TIP3 H235920 10.479 7.956 20.873 0.5556 -1.3294 1.2191 41953TIP3 OH235921 4.843 7.965 0.198 -0.2672 -0.1037 -0.3789 41953TIP3 H135922 4.915 7.987 0.258 0.6581 -0.0216 -1.4887 41953TIP3 H235923 4.785 8.042 0.201 -1.0284 -0.6890 1.4980 41954TIP3 OH235924 3.323 4.056 3.595 0.5986 -0.1290 0.3179 41954TIP3 H135925 3.322 4.024 3.505 0.5585 0.4780 0.0942 41954TIP3 H235926 3.244 4.110 3.602 0.3594 -0.5382 0.8586 41955TIP3 OH235927 0.890 5.527 21.605 -0.0877 0.0540 -0.2513 41955TIP3 H135928 0.902 5.502 21.696 -1.5367 0.7142 0.1444 41955TIP3 H235929 0.957 5.595 21.590 -0.4264 0.5765 0.5822 41956TIP3 OH235930 4.262 3.075 3.044 0.2795 -0.3638 0.5122 41956TIP3 H135931 4.285 3.016 3.116 0.1671 0.6045 1.3731 41956TIP3 H235932 4.187 3.033 3.002 1.3479 -1.7565 -0.0775 41957TIP3 OH235933 6.431 7.744 18.806 0.1467 0.0461 0.2054 41957TIP3 H135934 6.449 7.696 18.726 -0.8250 1.4254 -0.8861 41957TIP3 H235935 6.500 7.810 18.810 0.3814 -0.2218 0.6966 41958TIP3 OH235936 8.091 3.109 1.622 0.2164 -0.4210 0.3937 41958TIP3 H135937 8.120 3.143 1.707 2.8115 -2.8625 0.6715 41958TIP3 H235938 8.044 3.028 1.644 -1.3451 0.2225 -0.4358 41959TIP3 OH235939 9.918 11.524 3.242 -0.0292 -0.0509 0.3155 41959TIP3 H135940 9.932 11.480 3.326 0.2257 -2.0789 -0.7415 41959TIP3 H235941 9.995 11.581 3.232 -0.3894 0.7271 1.7313 41960TIP3 OH235942 2.734 4.745 21.940 -0.2113 -0.3357 -0.0927 41960TIP3 H135943 2.805 4.785 21.990 0.6856 -0.1926 -1.4307 41960TIP3 H235944 2.654 4.786 21.976 0.3166 -0.7020 1.6199 41961TIP3 OH235945 6.021 2.297 20.362 -0.4239 -0.1922 -0.3230 41961TIP3 H135946 6.072 2.362 20.411 -1.6836 1.6931 -1.3847 41961TIP3 H235947 6.087 2.246 20.315 0.5695 1.4894 -0.8423 41962TIP3 OH235948 4.182 8.618 20.716 0.2275 0.2413 0.1292 41962TIP3 H135949 4.095 8.656 20.710 -0.0959 -0.6106 -0.8353 41962TIP3 H235950 4.227 8.672 20.781 -1.4099 -0.0865 1.6207 41963TIP3 OH235951 8.439 10.529 21.170 -0.1835 -0.2075 -0.3780 41963TIP3 H135952 8.438 10.481 21.252 -0.7599 0.3228 -0.0695 41963TIP3 H235953 8.425 10.620 21.194 0.7611 0.1096 -0.9743 41964TIP3 OH235954 5.254 6.837 21.102 0.2875 -0.3327 -0.0768 41964TIP3 H135955 5.229 6.816 21.192 1.6841 -1.9999 -0.0344 41964TIP3 H235956 5.345 6.865 21.109 -0.0904 1.1488 -0.7919 41965TIP3 OH235957 5.846 9.281 0.641 -0.6154 -0.6649 0.0296 41965TIP3 H135958 5.795 9.201 0.649 1.7953 -2.4764 -1.3708 41965TIP3 H235959 5.809 9.326 0.565 -1.8435 -0.4728 0.7012 41966TIP3 OH235960 1.516 1.624 19.304 -0.1654 -0.5981 0.0259 41966TIP3 H135961 1.598 1.580 19.327 -0.4367 -1.8751 -1.2654 41966TIP3 H235962 1.513 1.701 19.360 2.4211 0.0355 -0.5622 41967TIP3 OH235963 3.441 2.657 2.864 0.4043 -0.3617 -0.3693 41967TIP3 H135964 3.430 2.649 2.959 -0.3749 0.3590 -0.3833 41967TIP3 H235965 3.392 2.584 2.828 -1.3043 0.6796 -0.2797 41968TIP3 OH235966 6.495 1.439 3.118 -0.0905 0.3629 0.2426 41968TIP3 H135967 6.472 1.347 3.104 -0.7914 0.5668 -0.0100 41968TIP3 H235968 6.587 1.445 3.093 -0.7568 0.3157 -2.5753 41969TIP3 OH235969 7.011 2.537 0.627 -0.2469 0.2542 -0.1052 41969TIP3 H135970 7.029 2.520 0.719 2.1410 -0.9714 -0.7261 41969TIP3 H235971 7.061 2.616 0.607 -1.3729 0.9633 -0.2002 41970TIP3 OH235972 10.965 3.823 1.243 -0.0298 0.6517 0.6218 41970TIP3 H135973 10.884 3.867 1.219 0.1562 0.2274 -0.8759 41970TIP3 H235974 11.027 3.845 1.173 0.2813 -1.3258 0.2030 41971TIP3 OH235975 4.474 5.757 3.358 -0.0172 0.2949 0.2295 41971TIP3 H135976 4.494 5.664 3.367 0.3857 0.3347 -0.2046 41971TIP3 H235977 4.546 5.802 3.400 -0.7658 0.4083 1.4309 41972TIP3 OH235978 3.257 6.998 21.266 0.1622 -0.0424 -0.0799 41972TIP3 H135979 3.173 7.004 21.312 1.1272 0.0398 1.7352 41972TIP3 H235980 3.294 7.087 21.272 0.7341 -0.2707 -0.1788 41973TIP3 OH235981 1.818 4.994 20.121 0.6306 0.5295 -1.2945 41973TIP3 H135982 1.862 4.915 20.153 -0.7918 -0.0298 -0.6137 41973TIP3 H235983 1.787 5.037 20.201 0.7583 1.4043 -1.7088 41974TIP3 OH235984 1.043 6.847 -0.025 0.4463 0.2533 -0.5281 41974TIP3 H135985 1.023 6.814 0.063 -0.2351 -1.3948 -1.2617 41974TIP3 H235986 1.041 6.942 -0.016 -0.2663 0.1151 1.0941 41975TIP3 OH235987 3.620 6.626 0.332 -0.0424 0.2754 0.4450 41975TIP3 H135988 3.573 6.553 0.290 -1.0826 1.4478 -0.5368 41975TIP3 H235989 3.621 6.694 0.265 2.7058 0.4887 0.6033 41976TIP3 OH235990 7.781 1.848 20.741 -0.2517 -0.1784 -0.4733 41976TIP3 H135991 7.740 1.767 20.711 0.2295 -1.4422 2.0525 41976TIP3 H235992 7.869 1.821 20.768 0.1940 1.3492 -0.3320 41977TIP3 OH235993 11.143 1.067 20.196 0.1556 0.6682 -0.3588 41977TIP3 H135994 11.235 1.061 20.172 0.1872 0.5171 -0.2013 41977TIP3 H235995 11.102 1.112 20.122 -0.0318 -1.2247 -1.4803 41978TIP3 OH235996 7.838 5.519 19.066 -0.5872 -0.1940 -0.4409 41978TIP3 H135997 7.831 5.580 19.139 -1.8789 -0.9310 0.0933 41978TIP3 H235998 7.779 5.447 19.089 2.3525 -2.7120 -0.0250 41979TIP3 OH235999 9.938 5.209 20.575 0.2199 0.5601 0.0796 41979TIP3 H136000 9.867 5.152 20.547 -0.6791 1.3669 0.6734 41979TIP3 H236001 9.948 5.273 20.504 1.3647 -0.4201 -0.6790 41980TIP3 OH236002 4.832 2.065 20.753 0.4334 -0.7849 0.5783 41980TIP3 H136003 4.828 2.040 20.846 0.5054 -2.4700 0.1686 41980TIP3 H236004 4.900 2.008 20.717 -0.5266 -1.0959 -0.7834 41981TIP3 OH236005 5.973 5.821 18.748 -0.3128 -0.2281 0.0632 41981TIP3 H136006 6.003 5.912 18.744 -0.4408 -0.0926 1.6258 41981TIP3 H236007 5.885 5.824 18.712 -1.4571 0.8378 2.7353 41982TIP3 OH236008 3.160 2.500 22.377 0.9208 -0.3784 -0.7924 41982TIP3 H136009 3.120 2.469 22.458 0.6599 0.2093 -0.6882 41982TIP3 H236010 3.157 2.425 22.318 -0.9134 -0.1866 -0.9958 41983TIP3 OH236011 4.376 0.472 1.675 -0.0819 -0.1427 0.0690 41983TIP3 H136012 4.458 0.514 1.701 0.3330 -1.9503 1.9086 41983TIP3 H236013 4.309 0.538 1.694 0.6736 0.2779 1.4044 41984TIP3 OH236014 10.277 9.942 19.826 -0.0746 0.0119 0.1386 41984TIP3 H136015 10.253 9.862 19.874 1.2219 -0.2221 0.4260 41984TIP3 H236016 10.331 9.991 19.888 0.4791 0.3567 -0.6118 41985TIP3 OH236017 1.179 10.105 0.294 0.4873 0.0788 -0.5398 41985TIP3 H136018 1.196 10.065 0.379 0.6121 2.8701 0.8789 41985TIP3 H236019 1.132 10.186 0.315 0.0136 0.5782 -3.1830 41986TIP3 OH236020 2.589 9.705 20.594 -0.4897 -0.1296 -0.2346 41986TIP3 H136021 2.678 9.727 20.566 -0.4331 -1.7560 -1.4822 41986TIP3 H236022 2.573 9.762 20.670 1.4642 0.4488 -0.2002 41987TIP3 OH236023 7.482 7.189 19.869 0.1459 -0.0386 -0.6895 41987TIP3 H136024 7.515 7.115 19.818 1.9885 -1.4393 2.2396 41987TIP3 H236025 7.524 7.266 19.829 0.3657 -0.8599 -2.1223 41988TIP3 OH236026 1.065 9.097 3.063 0.6573 -0.4507 0.2734 41988TIP3 H136027 1.058 9.138 2.977 1.2960 1.2207 0.9660 41988TIP3 H236028 1.127 9.025 3.051 -1.5665 -2.2152 -1.2976 41989TIP3 OH236029 9.146 10.891 0.136 0.3375 0.3928 0.4911 41989TIP3 H136030 9.074 10.903 0.198 -0.6055 1.8489 -0.8165 41989TIP3 H236031 9.225 10.886 0.191 -0.6549 -0.4919 1.9105 41990TIP3 OH236032 0.888 10.810 20.217 -0.3827 -0.5722 -0.8671 41990TIP3 H136033 0.826 10.744 20.248 -0.3908 -0.9050 -1.5851 41990TIP3 H236034 0.969 10.762 20.204 0.1833 -0.0499 0.5234 41991TIP3 OH236035 3.375 1.756 20.948 0.2298 0.1650 0.1470 41991TIP3 H136036 3.405 1.810 20.875 0.8464 -0.8128 -0.3470 41991TIP3 H236037 3.280 1.755 20.939 0.1991 1.2425 0.2309 41992TIP3 OH236038 10.800 11.377 1.293 0.6763 -0.9162 0.0482 41992TIP3 H136039 10.870 11.435 1.261 -0.4552 1.2434 1.2165 41992TIP3 H236040 10.836 11.339 1.373 0.4604 0.4708 0.8481 41993TIP3 OH236041 2.525 5.904 19.665 -0.5672 0.4069 -0.3053 41993TIP3 H136042 2.515 5.818 19.704 -0.2197 -0.3035 -1.7240 41993TIP3 H236043 2.592 5.947 19.718 0.6172 -0.9053 -0.6981 41994TIP3 OH236044 9.896 5.949 1.140 0.0147 -0.1577 0.2547 41994TIP3 H136045 9.922 5.960 1.049 0.0288 -2.3453 -0.0604 41994TIP3 H236046 9.949 5.876 1.172 -2.3159 -1.6746 0.9688 41995TIP3 OH236047 2.831 0.838 0.156 1.0696 0.0477 -0.1748 41995TIP3 H136048 2.823 0.749 0.123 0.7041 -0.3255 0.9033 41995TIP3 H236049 2.890 0.832 0.230 1.4449 0.7953 -0.3969 41996TIP3 OH236050 3.260 7.109 0.101 -0.2758 0.6129 -0.3030 41996TIP3 H136051 3.346 7.117 0.060 -0.5568 1.2740 -0.8053 41996TIP3 H236052 3.200 7.097 0.027 -0.7474 1.4321 -0.0725 41997TIP3 OH236053 1.407 9.634 19.233 0.1541 0.3697 0.4094 41997TIP3 H136054 1.440 9.654 19.320 -1.8798 -1.1799 1.6407 41997TIP3 H236055 1.476 9.582 19.192 2.2326 3.2167 0.0073 41998TIP3 OH236056 9.358 9.055 21.086 -0.2964 -0.1655 -0.1002 41998TIP3 H136057 9.309 9.027 21.163 0.9220 -0.7822 0.4720 41998TIP3 H236058 9.412 8.980 21.062 -0.3374 0.1641 -1.3025 41999TIP3 OH236059 3.214 11.367 18.500 -0.2264 -0.1620 -0.8207 41999TIP3 H136060 3.237 11.377 18.408 -0.0867 0.7710 -0.6960 41999TIP3 H236061 3.141 11.306 18.501 -0.0564 -0.3722 -1.5302 42000TIP3 OH236062 8.426 4.977 20.848 0.1157 0.2338 -0.0318 42000TIP3 H136063 8.396 4.887 20.861 -1.6045 0.5906 -1.1619 42000TIP3 H236064 8.442 5.009 20.937 0.6830 -1.1399 0.3965 42001TIP3 OH236065 3.091 10.997 0.047 -0.2740 -0.9878 0.1031 42001TIP3 H136066 3.104 10.934 0.118 1.5631 0.2402 0.9265 42001TIP3 H236067 2.999 11.024 0.056 -0.3944 -1.7086 1.2808 42002TIP3 OH236068 1.476 10.716 21.141 -0.2027 0.3118 -0.3063 42002TIP3 H136069 1.446 10.805 21.120 -0.4459 0.7061 1.4834 42002TIP3 H236070 1.554 10.729 21.195 0.1463 -0.5942 -0.5736 42003TIP3 OH236071 4.523 11.378 0.212 0.4550 -0.0805 0.7482 42003TIP3 H136072 4.501 11.306 0.271 -0.0474 -0.1002 0.5413 42003TIP3 H236073 4.531 11.337 0.126 -2.1760 0.4414 0.1949 42004TIP3 OH236074 10.927 0.673 21.330 -0.6014 -0.0296 0.4847 42004TIP3 H136075 10.960 0.668 21.240 -2.0667 2.3092 -0.2761 42004TIP3 H236076 11.006 0.669 21.385 0.4606 -0.0095 -0.9844 42005TIP3 OH236077 9.365 1.787 18.998 0.0020 -0.1253 -0.0237 42005TIP3 H136078 9.385 1.721 18.932 -0.1004 -0.6020 0.4148 42005TIP3 H236079 9.310 1.742 19.061 3.9387 -1.2312 3.0403 42006TIP3 OH236080 5.317 7.845 20.489 0.9281 0.1416 0.6200 42006TIP3 H136081 5.299 7.836 20.583 -1.3696 -2.1055 0.0728 42006TIP3 H236082 5.380 7.777 20.470 1.6570 0.8196 0.5540 42007TIP3 OH236083 6.277 10.963 22.045 0.3141 -0.2613 -0.0228 42007TIP3 H136084 6.204 11.021 22.026 1.0677 0.3125 -1.3231 42007TIP3 H236085 6.275 10.898 21.975 -0.2476 -1.5697 1.1654 42008TIP3 OH236086 1.120 5.336 19.932 0.5489 -0.0745 -0.1825 42008TIP3 H136087 1.134 5.333 19.837 -0.2434 1.7798 -0.4180 42008TIP3 H236088 1.190 5.393 19.965 0.1343 0.2500 0.1607 42009TIP3 OH236089 1.853 3.305 0.420 0.5043 -0.0587 0.1545 42009TIP3 H136090 1.846 3.291 0.326 0.1234 -2.0591 0.4439 42009TIP3 H236091 1.948 3.307 0.436 0.6051 1.8116 -0.4260 42010TIP3 OH236092 7.274 5.796 3.372 -0.0161 0.0014 0.4202 42010TIP3 H136093 7.361 5.821 3.341 -0.6030 0.7625 -0.6849 42010TIP3 H236094 7.236 5.877 3.405 -0.8234 -0.0290 -0.4098 42011TIP3 OH236095 8.521 10.011 18.560 -0.6527 -0.1269 0.1327 42011TIP3 H136096 8.607 10.020 18.601 -0.7922 -1.1320 0.6858 42011TIP3 H236097 8.510 10.091 18.509 0.3713 0.2640 0.4975 42012TIP3 OH236098 4.315 1.371 0.548 -0.4133 -0.0825 -0.2755 42012TIP3 H136099 4.311 1.432 0.621 -1.3509 0.4772 -0.7675 42012TIP3 H236100 4.256 1.299 0.573 -0.6371 0.0488 -0.4192 42013TIP3 OH236101 7.304 11.140 2.614 0.8446 -0.4727 0.5499 42013TIP3 H136102 7.231 11.111 2.560 0.8938 0.6067 -0.1163 42013TIP3 H236103 7.340 11.059 2.652 -0.1970 -1.0802 0.2632 42014TIP3 OH236104 8.456 2.475 21.218 0.0197 -0.5925 0.1170 42014TIP3 H136105 8.369 2.436 21.216 0.7769 -2.3724 -1.9272 42014TIP3 H236106 8.506 2.419 21.276 0.1600 -0.3924 0.1910 42015TIP3 OH236107 5.693 5.347 2.919 -0.2894 0.1044 -0.2419 42015TIP3 H136108 5.675 5.377 3.008 -2.5895 -1.7373 0.0201 42015TIP3 H236109 5.784 5.317 2.922 -0.0852 0.7722 1.2661 42016TIP3 OH236110 3.301 5.388 2.325 0.1117 0.1538 -0.4309 42016TIP3 H136111 3.371 5.371 2.388 -0.0518 -1.8848 -0.7111 42016TIP3 H236112 3.312 5.480 2.301 1.0837 0.5794 1.4487 42017TIP3 OH236113 11.584 7.414 21.211 -0.2827 0.0680 0.2328 42017TIP3 H136114 11.632 7.450 21.286 0.6647 1.9156 -1.1772 42017TIP3 H236115 11.497 7.394 21.247 0.1487 0.8469 1.8476 42018TIP3 OH236116 1.270 5.075 2.805 0.3976 -0.0190 -0.4161 42018TIP3 H136117 1.328 5.016 2.757 -0.7545 -1.6401 0.1035 42018TIP3 H236118 1.312 5.086 2.891 1.0744 0.6976 -0.8197 42019TIP3 OH236119 4.223 2.411 3.100 0.1785 -0.1825 -0.0391 42019TIP3 H136120 4.168 2.341 3.066 1.6808 -1.2628 -0.3325 42019TIP3 H236121 4.191 2.426 3.189 -1.7039 0.4532 -0.7890 42020TIP3 OH236122 3.325 1.680 19.857 -0.5142 -0.1534 -0.4478 42020TIP3 H136123 3.386 1.742 19.818 -1.0627 0.2895 -0.6125 42020TIP3 H236124 3.353 1.594 19.824 -0.5336 0.1388 -1.2383 42021TIP3 OH236125 1.370 1.639 2.185 0.0074 0.1217 0.1005 42021TIP3 H136126 1.342 1.582 2.257 -0.5756 -1.5147 -1.3470 42021TIP3 H236127 1.461 1.612 2.167 0.3366 0.9009 0.5504 42022TIP3 OH236128 8.631 0.609 0.073 -0.1627 0.2670 0.0110 42022TIP3 H136129 8.668 0.536 0.122 -0.5297 -0.2729 -0.5081 42022TIP3 H236130 8.618 0.677 0.139 1.5532 0.4193 0.2524 42023TIP3 OH236131 6.990 3.383 21.910 0.4515 0.3810 -0.6665 42023TIP3 H136132 7.037 3.457 21.947 1.4436 0.6674 -2.4037 42023TIP3 H236133 6.901 3.392 21.944 1.1079 1.0024 1.0077 42024TIP3 OH236134 6.588 0.364 1.724 -0.0360 -0.3076 -0.7316 42024TIP3 H136135 6.588 0.335 1.816 -0.7180 -1.1176 -0.9740 42024TIP3 H236136 6.591 0.283 1.673 2.4979 0.1753 -1.4519 42025TIP3 OH236137 9.873 6.581 21.907 -0.2025 -0.1554 0.5231 42025TIP3 H136138 9.833 6.577 21.993 2.1017 -0.1810 1.6742 42025TIP3 H236139 9.964 6.556 21.921 0.3677 0.2596 -1.8501 42026TIP3 OH236140 7.871 10.630 3.636 -0.3027 -0.2279 0.2868 42026TIP3 H136141 7.954 10.664 3.603 -1.6667 2.0713 -1.0690 42026TIP3 H236142 7.887 10.609 3.728 2.2066 -1.6184 -0.3808 42027TIP3 OH236143 1.332 8.460 19.615 0.3279 0.2315 -0.0250 42027TIP3 H136144 1.335 8.540 19.562 -0.4129 0.9184 0.9416 42027TIP3 H236145 1.419 8.455 19.654 -0.5452 2.3960 2.4712 42028TIP3 OH236146 11.438 6.230 19.388 0.2238 0.5431 0.5368 42028TIP3 H136147 11.451 6.323 19.405 2.8766 -0.1773 3.3897 42028TIP3 H236148 11.512 6.204 19.333 0.4373 -0.1655 1.1385 42029TIP3 OH236149 3.391 0.564 22.385 0.1816 -0.1202 -0.0297 42029TIP3 H136150 3.303 0.530 22.369 -0.1122 0.6632 -0.0927 42029TIP3 H236151 3.395 0.646 22.336 0.6936 0.2253 0.5767 42030TIP3 OH236152 6.368 10.629 0.717 -0.3629 -0.7495 0.1672 42030TIP3 H136153 6.391 10.604 0.627 -2.1082 -1.9357 -0.0007 42030TIP3 H236154 6.344 10.721 0.710 -0.8220 -0.9156 -0.6806 42031TIP3 OH236155 5.483 0.790 1.438 0.0397 -0.4157 0.1011 42031TIP3 H136156 5.424 0.714 1.432 0.6254 -0.8280 -0.5837 42031TIP3 H236157 5.478 0.831 1.352 0.7211 -0.4365 0.0470 42032TIP3 OH236158 9.834 3.486 21.790 0.1375 -0.3508 0.8882 42032TIP3 H136159 9.836 3.435 21.871 0.3334 -1.4843 0.2025 42032TIP3 H236160 9.758 3.543 21.799 -0.7321 -1.5251 1.2616 42033TIP3 OH236161 9.930 9.255 0.419 0.2280 0.0551 0.7364 42033TIP3 H136162 10.021 9.254 0.446 0.7785 1.3704 -0.8986 42033TIP3 H236163 9.887 9.191 0.476 2.3104 -1.2118 0.9772 42034TIP3 OH236164 4.004 2.492 21.987 0.4470 -0.4430 0.2481 42034TIP3 H136165 4.062 2.490 21.911 -0.1850 -1.2364 -0.2290 42034TIP3 H236166 3.939 2.424 21.970 -0.5539 0.3372 0.8308 42035TIP3 OH236167 6.219 5.324 21.053 -0.7385 -0.8248 0.7444 42035TIP3 H136168 6.303 5.296 21.091 -0.8175 -0.7209 0.9972 42035TIP3 H236169 6.218 5.284 20.966 0.3118 0.4792 0.0915 42036TIP3 OH236170 10.034 3.162 19.732 0.5443 -0.3270 0.4496 42036TIP3 H136171 10.045 3.069 19.751 -1.1971 -0.5403 0.5951 42036TIP3 H236172 10.084 3.176 19.651 -0.7869 -1.8587 -0.7001 42037TIP3 OH236173 1.671 7.730 0.936 0.1928 -0.0664 0.4890 42037TIP3 H136174 1.688 7.808 0.989 -0.4834 0.8509 -0.5889 42037TIP3 H236175 1.586 7.748 0.895 1.1854 -0.2611 -1.7405 42038TIP3 OH236176 3.483 5.815 21.469 -0.4082 -0.0678 -0.9452 42038TIP3 H136177 3.576 5.834 21.470 -0.5767 0.7841 -0.8411 42038TIP3 H236178 3.441 5.894 21.503 -1.2376 -0.0594 -1.9227 42039TIP3 OH236179 8.066 3.114 0.531 -0.4741 -0.4846 -0.0502 42039TIP3 H136180 7.997 3.105 0.465 -0.1689 1.1148 -0.6205 42039TIP3 H236181 8.148 3.114 0.481 -0.2658 1.3509 0.2364 42040TIP3 OH236182 2.867 6.373 3.492 -0.3234 0.1883 -0.4768 42040TIP3 H136183 2.792 6.359 3.434 -1.3440 -0.6194 0.9966 42040TIP3 H236184 2.902 6.285 3.507 -0.4885 0.3094 0.6688 42041TIP3 OH236185 9.747 0.927 0.598 0.6696 0.5053 -0.4669 42041TIP3 H136186 9.708 0.845 0.568 -1.1723 1.1365 0.1017 42041TIP3 H236187 9.836 0.903 0.625 -0.0540 -1.4329 0.3305 42042TIP3 OH236188 7.000 9.179 1.011 0.0843 -0.2259 0.0517 42042TIP3 H136189 6.916 9.135 1.027 0.8614 -1.9939 -0.4564 42042TIP3 H236190 7.000 9.253 1.071 -1.6547 -0.4493 0.3725 42043TIP3 OH236191 9.041 4.910 18.825 0.0477 -0.1394 0.1644 42043TIP3 H136192 8.969 4.854 18.794 -0.8026 1.6093 -1.2161 42043TIP3 H236193 9.023 4.995 18.786 1.2410 1.1512 2.2727 42044TIP3 OH236194 2.384 8.943 2.338 0.7077 -0.2437 0.0630 42044TIP3 H136195 2.405 9.033 2.362 1.6670 -0.7896 1.3757 42044TIP3 H236196 2.416 8.934 2.249 -0.2795 0.9893 -0.4437 42045TIP3 OH236197 0.437 5.596 20.025 -0.3110 0.1756 0.5679 42045TIP3 H136198 0.386 5.517 20.044 2.3371 -1.8828 -0.1738 42045TIP3 H236199 0.528 5.570 20.043 0.7680 2.7383 -0.6927 42046TIP3 OH236200 9.501 1.896 2.846 0.5326 -0.3257 0.5971 42046TIP3 H136201 9.442 1.966 2.816 -0.5283 -1.7066 -0.7249 42046TIP3 H236202 9.563 1.885 2.774 0.2513 -1.1796 0.4696 42047TIP3 OH236203 2.850 3.888 2.776 -0.0904 -0.4624 -0.3571 42047TIP3 H136204 2.893 3.803 2.786 -0.0538 -0.4332 -0.2720 42047TIP3 H236205 2.784 3.874 2.707 -1.0794 -0.9327 0.6627 42048TIP3 OH236206 3.056 7.813 18.522 0.2070 0.4402 0.0112 42048TIP3 H136207 2.969 7.790 18.555 0.5525 0.1725 0.7548 42048TIP3 H236208 3.106 7.835 18.601 0.8624 0.4324 -0.3972 42049TIP3 OH236209 3.008 3.642 19.348 -0.7883 0.4905 0.5076 42049TIP3 H136210 3.034 3.562 19.394 0.1888 0.5171 0.0123 42049TIP3 H236211 2.985 3.703 19.419 -1.2165 -0.0988 0.8939 42050TIP3 OH236212 9.806 10.681 22.083 -0.2965 -0.6041 -0.2520 42050TIP3 H136213 9.792 10.600 22.034 -1.9380 -1.0520 0.8579 42050TIP3 H236214 9.721 10.700 22.123 0.4219 0.9010 0.6739 42051TIP3 OH236215 10.721 0.745 19.090 -0.2081 0.7291 -0.0242 42051TIP3 H136216 10.683 0.774 19.007 -1.2500 -0.6479 -0.0632 42051TIP3 H236217 10.811 0.721 19.067 -0.2698 1.0416 -0.6104 42052TIP3 OH236218 3.646 10.824 19.185 0.4548 0.2169 0.5984 42052TIP3 H136219 3.695 10.754 19.142 -0.0057 0.5194 -0.4614 42052TIP3 H236220 3.706 10.898 19.187 1.7997 -0.8047 3.8383 42053TIP3 OH236221 2.140 7.092 1.310 -0.1180 -0.2503 -0.0295 42053TIP3 H136222 2.144 7.181 1.345 -0.0622 -0.5148 0.6683 42053TIP3 H236223 2.229 7.058 1.320 -0.6992 -1.3086 2.2986 42054TIP3 OH236224 4.600 0.613 0.294 -0.5615 -0.1723 -0.4733 42054TIP3 H136225 4.561 0.642 0.212 0.1078 -0.7687 -1.0176 42054TIP3 H236226 4.674 0.559 0.268 -0.3030 -0.3324 0.5272 42055TIP3 OH236227 6.448 4.651 21.728 -0.1412 0.4572 0.1479 42055TIP3 H136228 6.514 4.676 21.662 0.9016 -0.7597 0.6950 42055TIP3 H236229 6.427 4.733 21.773 0.9828 0.8751 -0.0624 42056TIP3 OH236230 1.481 8.292 21.256 0.1302 -0.1022 0.2342 42056TIP3 H136231 1.464 8.323 21.167 2.1051 -1.9467 -0.8942 42056TIP3 H236232 1.414 8.226 21.271 1.2839 -1.6372 -0.9933 42057TIP3 OH236233 4.051 2.973 0.392 -0.0054 0.1286 0.0775 42057TIP3 H136234 4.016 3.058 0.417 0.2133 0.4746 -0.7506 42057TIP3 H236235 4.057 2.976 0.297 0.3218 -0.6924 0.0573 42058TIP3 OH236236 8.708 10.796 20.471 0.2769 0.1231 -0.4597 42058TIP3 H136237 8.619 10.812 20.504 -0.2564 0.6880 -2.0305 42058TIP3 H236238 8.695 10.735 20.398 1.3404 -0.7631 0.0721 42059TIP3 OH236239 5.547 8.665 0.231 -0.5589 -0.7179 0.2535 42059TIP3 H136240 5.488 8.593 0.211 -1.6714 -0.6457 2.8573 42059TIP3 H236241 5.489 8.737 0.255 0.4783 -0.6390 2.9272 42060TIP3 OH236242 4.753 1.945 18.837 -0.4258 -0.1905 -0.1461 42060TIP3 H136243 4.724 2.030 18.803 -3.3388 -1.0931 -0.1834 42060TIP3 H236244 4.682 1.885 18.815 0.6323 -2.2231 1.6412 42061TIP3 OH236245 7.364 3.137 19.792 -0.8563 0.2026 0.6563 42061TIP3 H136246 7.358 3.042 19.804 0.0447 -0.0533 -0.7135 42061TIP3 H236247 7.306 3.173 19.859 -0.6175 -1.2752 1.7184 42062TIP3 OH236248 7.448 4.986 1.040 -0.6656 0.2465 -0.0325 42062TIP3 H136249 7.420 4.900 1.008 0.8976 0.2234 -1.4338 42062TIP3 H236250 7.449 4.976 1.136 -0.0134 -1.4639 -0.1790 42063TIP3 OH236251 4.639 6.534 20.254 0.1489 -0.3476 0.1951 42063TIP3 H136252 4.587 6.475 20.308 1.3065 -0.5979 1.0777 42063TIP3 H236253 4.634 6.618 20.299 -0.1635 -0.1673 -0.1730 42064TIP3 OH236254 3.237 0.968 20.274 -0.7881 -0.2024 0.6788 42064TIP3 H136255 3.238 0.930 20.186 -0.3483 0.6997 0.2805 42064TIP3 H236256 3.222 1.061 20.260 1.2905 0.3083 1.4061 42065TIP3 OH236257 8.085 7.795 3.176 -0.0550 0.1086 0.3993 42065TIP3 H136258 8.007 7.796 3.231 0.9830 -1.0480 1.9964 42065TIP3 H236259 8.140 7.727 3.214 0.6176 -0.9830 -2.2891 42066TIP3 OH236260 8.394 0.576 2.749 0.1946 0.0204 -0.2870 42066TIP3 H136261 8.403 0.595 2.843 0.2502 2.6924 -0.7510 42066TIP3 H236262 8.348 0.652 2.714 -2.7694 -2.3096 -1.9608 42067TIP3 OH236263 8.994 11.438 22.413 0.5560 0.1760 -0.3662 42067TIP3 H136264 9.063 11.435 22.347 1.4080 0.0957 0.5018 42067TIP3 H236265 8.965 11.530 22.414 1.0330 0.3269 -0.3650 42068TIP3 OH236266 1.533 10.102 19.187 0.0796 -0.0953 0.6870 42068TIP3 H136267 1.572 10.019 19.214 0.3839 0.1593 1.0524 42068TIP3 H236268 1.441 10.081 19.170 0.5809 -0.9144 -1.1888 42069TIP3 OH236269 7.839 9.445 21.629 -0.3468 -0.0779 0.4638 42069TIP3 H136270 7.797 9.520 21.670 -1.6480 -0.9932 0.8607 42069TIP3 H236271 7.771 9.378 21.625 0.9737 -1.5067 0.8283 42070TIP3 OH236272 2.687 4.562 3.447 0.5769 -0.6407 -0.2588 42070TIP3 H136273 2.618 4.590 3.387 0.0763 0.6122 0.8246 42070TIP3 H236274 2.674 4.617 3.525 0.9231 -2.4746 1.1594 42071TIP3 OH236275 5.339 5.694 22.255 0.0941 -0.3952 -0.3083 42071TIP3 H136276 5.342 5.609 22.299 0.2611 0.4664 1.4127 42071TIP3 H236277 5.426 5.730 22.267 -0.5049 0.8038 0.6319 42072TIP3 OH236278 5.127 11.408 1.725 0.1575 -0.2870 -0.1364 42072TIP3 H136279 5.198 11.468 1.701 0.7360 -1.7484 -2.4336 42072TIP3 H236280 5.065 11.413 1.652 -1.2227 -0.3859 0.9915 42073TIP3 OH236281 5.708 3.109 3.139 -0.2383 -0.2309 0.2487 42073TIP3 H136282 5.750 3.066 3.214 -1.0135 1.6048 1.8248 42073TIP3 H236283 5.780 3.140 3.085 0.3434 -1.3000 0.3902 42074TIP3 OH236284 7.478 5.865 19.706 -0.0762 -0.5463 -0.0774 42074TIP3 H136285 7.404 5.862 19.767 -0.9411 2.6260 -0.8133 42074TIP3 H236286 7.547 5.911 19.754 0.4083 -0.9349 -0.3928 42075TIP3 OH236287 0.476 6.604 21.531 -0.0632 -0.4662 0.1998 42075TIP3 H136288 0.543 6.606 21.599 0.8078 -1.4438 -0.5915 42075TIP3 H236289 0.410 6.668 21.560 1.3453 0.7454 0.8438 42076TIP3 OH236290 2.208 6.914 20.146 -0.4815 0.0133 0.1360 42076TIP3 H136291 2.299 6.940 20.137 -0.5388 0.3152 0.3977 42076TIP3 H236292 2.162 6.996 20.163 -0.9591 0.0335 -1.0845 42077TIP3 OH236293 2.623 10.305 19.519 0.0596 -0.0551 0.4334 42077TIP3 H136294 2.629 10.225 19.467 0.6435 -0.6146 1.3464 42077TIP3 H236295 2.652 10.374 19.459 -0.1173 -0.5622 -0.2507 42078TIP3 OH236296 10.223 9.311 21.006 0.4143 -0.4267 -0.0277 42078TIP3 H136297 10.155 9.350 21.061 -0.3193 0.2374 -1.3545 42078TIP3 H236298 10.176 9.255 20.945 1.3335 -2.2130 0.8218 42079TIP3 OH236299 8.149 9.983 0.944 -0.1539 -0.2331 -0.0640 42079TIP3 H136300 8.242 10.001 0.950 -0.3040 0.9592 -0.9284 42079TIP3 H236301 8.141 9.915 0.877 0.1339 -0.8657 0.5326 42080TIP3 OH236302 10.915 7.393 18.621 0.6901 -0.3478 0.1118 42080TIP3 H136303 10.982 7.461 18.618 -0.3625 0.9622 3.0454 42080TIP3 H236304 10.962 7.311 18.606 2.7596 0.6221 1.0099 42081TIP3 OH236305 9.070 4.044 1.445 -0.5580 0.1291 -0.2316 42081TIP3 H136306 9.066 3.962 1.395 0.2013 1.1300 -2.0323 42081TIP3 H236307 8.996 4.095 1.414 -1.0407 0.1495 0.9041 42082TIP3 OH236308 6.000 11.519 3.775 0.2911 0.5742 0.2084 42082TIP3 H136309 5.916 11.503 3.817 0.9379 -0.1354 1.2886 42082TIP3 H236310 6.042 11.584 3.831 -0.2099 2.2352 -1.2815 42083TIP3 OH236311 6.948 8.904 3.702 -0.3399 0.5406 0.1295 42083TIP3 H136312 6.963 8.897 3.608 0.3987 1.4633 0.1685 42083TIP3 H236313 7.030 8.874 3.742 0.2079 2.3129 0.4138 42084TIP3 OH236314 9.211 8.539 1.512 0.0404 -0.8967 -0.3163 42084TIP3 H136315 9.240 8.603 1.447 -2.8987 0.9230 -0.0118 42084TIP3 H236316 9.166 8.471 1.461 1.1258 -1.5538 -0.4378 42085TIP3 OH236317 4.504 3.419 20.201 -0.0908 -0.6667 -0.4006 42085TIP3 H136318 4.434 3.394 20.140 0.0460 -1.0754 -0.3907 42085TIP3 H236319 4.515 3.344 20.258 -1.0490 0.1586 0.9226 42086TIP3 OH236320 1.494 1.940 21.117 0.0529 0.1012 -0.0487 42086TIP3 H136321 1.560 2.008 21.131 -0.9253 1.2058 -0.5982 42086TIP3 H236322 1.518 1.901 21.033 -0.3833 0.9829 -0.5922 42087TIP3 OH236323 4.786 5.976 19.301 0.1703 -0.1473 -0.5681 42087TIP3 H136324 4.803 6.028 19.379 -1.2444 1.3792 -1.2064 42087TIP3 H236325 4.852 5.907 19.303 0.1451 -0.1835 1.9641 42088TIP3 OH236326 9.929 10.148 22.007 0.3748 0.5606 0.2141 42088TIP3 H136327 9.985 10.107 22.072 -0.4221 0.4885 0.8692 42088TIP3 H236328 9.945 10.098 21.927 0.2203 -0.3368 0.7298 42089TIP3 OH236329 7.426 6.188 21.547 0.3862 -0.7674 -0.2170 42089TIP3 H136330 7.429 6.189 21.643 -1.1788 0.0348 -0.1404 42089TIP3 H236331 7.420 6.280 21.523 -1.5719 -1.0399 -0.9491 42090TIP3 OH236332 4.910 4.628 3.657 -0.0174 -0.4547 -0.2376 42090TIP3 H136333 4.861 4.551 3.687 0.1867 0.1056 1.6747 42090TIP3 H236334 4.845 4.698 3.653 0.6778 0.6710 3.7528 42091TIP3 OH236335 0.718 11.560 3.012 0.0250 0.1678 0.3547 42091TIP3 H136336 0.659 11.493 2.978 1.8250 -0.7450 -1.1586 42091TIP3 H236337 0.752 11.523 3.093 0.0153 -0.1853 0.2011 42092TIP3 OH236338 1.186 5.132 1.070 -0.0294 -0.0836 0.4542 42092TIP3 H136339 1.162 5.092 0.986 -1.5265 1.3051 0.1545 42092TIP3 H236340 1.109 5.120 1.125 -0.1189 1.3898 0.6944 42093TIP3 OH236341 7.344 10.738 21.563 0.0961 -0.6160 0.5651 42093TIP3 H136342 7.272 10.687 21.528 1.2272 -1.6741 -0.3202 42093TIP3 H236343 7.396 10.675 21.614 1.6595 -0.4727 -0.7625 42094TIP3 OH236344 9.815 1.614 1.302 -0.0606 -0.3534 0.2747 42094TIP3 H136345 9.770 1.597 1.219 -1.7727 -1.8200 1.4162 42094TIP3 H236346 9.758 1.675 1.348 -0.1003 -1.0224 1.1291 42095TIP3 OH236347 5.059 1.564 0.787 0.7205 0.0494 0.3967 42095TIP3 H136348 5.123 1.503 0.823 0.0953 -0.6471 0.3456 42095TIP3 H236349 4.988 1.566 0.852 0.7302 0.7192 0.3974 42096TIP3 OH236350 10.350 7.518 20.130 -0.6597 0.6018 0.1238 42096TIP3 H136351 10.262 7.481 20.125 0.5730 -2.4612 -1.4599 42096TIP3 H236352 10.386 7.505 20.042 1.9045 0.2379 1.1455 42097TIP3 OH236353 1.885 4.499 21.006 -0.5167 -0.0551 0.2304 42097TIP3 H136354 1.905 4.493 21.099 2.4724 -2.5886 -0.4238 42097TIP3 H236355 1.838 4.582 20.997 -1.3048 0.0825 3.9922 42098TIP3 OH236356 8.328 1.518 20.840 -0.4044 0.0088 -0.7266 42098TIP3 H136357 8.291 1.582 20.778 -0.7960 0.3131 -0.1809 42098TIP3 H236358 8.423 1.531 20.833 -0.3758 -0.6737 -2.0235 42099TIP3 OH236359 4.755 0.632 18.930 0.1131 0.4430 -0.1277 42099TIP3 H136360 4.806 0.605 19.006 1.1082 1.0798 -0.5394 42099TIP3 H236361 4.741 0.726 18.943 -0.7262 0.3320 -0.1633 42100TIP3 OH236362 2.418 9.676 0.891 0.1837 -0.0533 0.3383 42100TIP3 H136363 2.440 9.704 0.980 2.7867 -2.2580 0.5476 42100TIP3 H236364 2.494 9.701 0.839 -0.4777 -0.4733 -0.8684 42101TIP3 OH236365 6.266 3.637 20.870 -0.8208 0.0516 -0.0699 42101TIP3 H136366 6.238 3.661 20.781 -1.2578 0.9364 0.3009 42101TIP3 H236367 6.347 3.687 20.883 -0.7123 -0.1423 -0.0013 42102TIP3 OH236368 10.668 0.715 21.405 0.0347 -0.1622 -0.4460 42102TIP3 H136369 10.654 0.796 21.356 -0.4866 1.6974 2.5570 42102TIP3 H236370 10.763 0.701 21.400 0.0168 0.0534 -1.8018 42103TIP3 OH236371 3.681 6.810 4.204 0.5322 -0.0525 -0.3757 42103TIP3 H136372 3.613 6.789 4.140 -0.4988 1.2269 0.2692 42103TIP3 H236373 3.723 6.888 4.168 0.9430 -0.1900 -0.2040 42104TIP3 OH236374 9.163 8.731 0.800 -0.1441 0.2507 -0.5026 42104TIP3 H136375 9.216 8.682 0.862 -0.1704 0.4486 -0.3232 42104TIP3 H236376 9.127 8.803 0.851 0.3734 0.8015 -0.9080 42105TIP3 OH236377 7.831 1.646 1.199 0.8240 0.2934 -0.0614 42105TIP3 H136378 7.787 1.563 1.181 2.1610 -0.8091 1.5600 42105TIP3 H236379 7.895 1.656 1.128 -0.2912 0.6978 -1.0541 42106TIP3 OH236380 9.538 9.088 20.792 1.3920 -0.5335 0.4874 42106TIP3 H136381 9.541 9.108 20.886 1.8715 -1.4124 0.6731 42106TIP3 H236382 9.568 9.168 20.750 3.9709 -0.9882 1.2452 42107TIP3 OH236383 1.065 5.716 21.569 0.3745 -0.3284 0.1964 42107TIP3 H136384 1.140 5.691 21.515 0.0288 0.4098 -0.6412 42107TIP3 H236385 1.095 5.793 21.617 -0.2827 0.8316 -1.1930 42108TIP3 OH236386 4.560 4.116 22.503 -0.0586 0.4876 -0.1577 42108TIP3 H136387 4.637 4.173 22.498 -0.6899 1.3735 0.1080 42108TIP3 H236388 4.495 4.158 22.447 -0.5424 0.0394 0.0638 42109TIP3 OH236389 10.500 5.193 2.537 0.3752 0.1896 -0.5064 42109TIP3 H136390 10.528 5.152 2.455 -2.2372 -1.2695 -0.7663 42109TIP3 H236391 10.523 5.128 2.604 -0.4026 -0.0643 -0.4807 42110TIP3 OH236392 0.124 9.442 0.362 -0.1171 -0.0819 0.5495 42110TIP3 H136393 0.089 9.422 0.275 -0.6986 1.6700 0.3292 42110TIP3 H236394 0.125 9.358 0.408 -0.3483 -0.9403 -0.9475 42111TIP3 OH236395 2.219 9.938 1.869 -0.4910 0.1067 -0.3233 42111TIP3 H136396 2.144 9.957 1.925 -2.1275 -0.9460 -2.0757 42111TIP3 H236397 2.226 9.843 1.868 1.1216 0.1777 0.0728 42112TIP3 OH236398 7.764 5.548 3.880 -0.0535 -0.4219 0.2100 42112TIP3 H136399 7.707 5.473 3.899 -0.2738 -0.0148 1.2394 42112TIP3 H236400 7.715 5.624 3.911 1.8568 -0.2216 3.2121 42113TIP3 OH236401 9.446 0.704 0.234 0.3550 0.3713 -0.1553 42113TIP3 H136402 9.432 0.689 0.140 0.0668 -1.4692 0.1352 42113TIP3 H236403 9.408 0.790 0.251 2.4096 1.7610 -2.1204 42114TIP3 OH236404 6.295 8.600 19.709 0.4572 -0.1460 0.2035 42114TIP3 H136405 6.312 8.570 19.620 -0.1258 0.3917 -0.0989 42114TIP3 H236406 6.302 8.696 19.703 0.1243 -0.0883 0.6660 42115TIP3 OH236407 6.655 10.928 19.145 -0.2028 -0.0850 -0.1949 42115TIP3 H136408 6.720 10.948 19.212 -0.2479 -0.4802 -0.0340 42115TIP3 H236409 6.631 11.014 19.109 -0.4869 0.1765 0.5822 42116TIP3 OH236410 0.973 5.659 18.929 -0.7325 0.2684 -0.2828 42116TIP3 H136411 0.933 5.588 18.981 -1.4559 -0.1768 -1.3997 42116TIP3 H236412 0.918 5.665 18.851 0.4010 0.8331 -1.0667 42117TIP3 OH236413 1.974 5.303 1.169 0.0432 0.0986 -0.1230 42117TIP3 H136414 1.915 5.235 1.201 0.0052 0.3724 0.3933 42117TIP3 H236415 1.995 5.355 1.246 0.6625 0.2298 -0.3760 42118TIP3 OH236416 5.307 6.342 0.408 0.0382 0.0058 0.1055 42118TIP3 H136417 5.253 6.332 0.486 -0.6203 -0.9270 -0.4440 42118TIP3 H236418 5.388 6.296 0.429 0.2407 0.5698 0.5780 42119TIP3 OH236419 7.768 3.380 22.006 0.0750 0.0856 0.2664 42119TIP3 H136420 7.795 3.410 22.092 -0.4265 -0.3041 0.5642 42119TIP3 H236421 7.673 3.373 22.012 -0.0301 0.6759 -0.5180 42120TIP3 OH236422 7.436 9.190 20.158 0.5970 0.1291 -0.2577 42120TIP3 H136423 7.448 9.095 20.149 -0.9973 -0.1790 0.5483 42120TIP3 H236424 7.346 9.206 20.127 0.4659 1.2216 0.6269 42121TIP3 OH236425 6.043 4.347 21.260 -0.0734 -0.0739 -0.2687 42121TIP3 H136426 6.036 4.401 21.339 -0.1458 -0.0986 -0.2582 42121TIP3 H236427 5.983 4.274 21.275 0.7745 -0.6888 0.1381 42122TIP3 OH236428 11.387 7.806 0.331 0.2508 0.1547 -0.0766 42122TIP3 H136429 11.294 7.784 0.330 0.1520 0.5700 -0.1978 42122TIP3 H236430 11.426 7.742 0.391 -0.1433 0.1000 0.1241 42123TIP3 OH236431 9.034 6.633 22.257 -0.5684 0.0533 0.3303 42123TIP3 H136432 9.041 6.552 22.307 -2.1929 -0.1439 0.3177 42123TIP3 H236433 9.058 6.702 22.319 -2.6875 -0.1737 1.5189 42124TIP3 OH236434 3.968 1.852 2.618 0.4344 -0.0392 -0.1991 42124TIP3 H136435 4.048 1.828 2.665 0.2590 0.5197 0.4183 42124TIP3 H236436 3.984 1.942 2.588 0.1504 -0.0254 -0.3150 42125TIP3 OH236437 0.205 3.973 0.963 -0.0267 -0.7549 -0.4710 42125TIP3 H136438 0.194 3.973 1.058 0.5726 -0.0068 -0.3899 42125TIP3 H236439 0.193 3.881 0.937 -0.2517 -0.9543 0.3151 42126TIP3 OH236440 5.716 6.301 2.457 0.4393 -0.2150 -0.4040 42126TIP3 H136441 5.745 6.351 2.380 -0.7177 0.8257 -0.1915 42126TIP3 H236442 5.692 6.368 2.521 -1.9195 -0.9866 -0.3882 42127TIP3 OH236443 4.053 8.162 0.875 -0.5400 -0.0086 -0.4076 42127TIP3 H136444 4.036 8.141 0.967 0.0040 -1.4802 -0.6266 42127TIP3 H236445 4.102 8.244 0.878 0.7520 -0.7850 0.6954 42128TIP3 OH236446 1.653 4.701 20.967 0.0805 -0.1032 0.1592 42128TIP3 H136447 1.624 4.645 20.894 1.0612 0.3879 -0.6380 42128TIP3 H236448 1.688 4.779 20.924 -0.5962 0.8022 1.2354 42129TIP3 OH236449 4.916 3.787 20.395 0.5059 0.6546 0.0191 42129TIP3 H136450 4.857 3.712 20.388 0.7332 0.2585 1.8047 42129TIP3 H236451 4.993 3.753 20.442 0.3576 2.1157 1.4148 42130TIP3 OH236452 9.380 10.238 21.669 0.2201 0.4021 0.3832 42130TIP3 H136453 9.292 10.202 21.672 0.4691 -0.5098 -1.6357 42130TIP3 H236454 9.370 10.323 21.624 0.1026 1.3589 2.1404 42131TIP3 OH236455 6.692 1.466 0.814 0.2727 0.0126 0.1208 42131TIP3 H136456 6.601 1.453 0.838 0.6533 -0.7151 1.2176 42131TIP3 H236457 6.708 1.559 0.832 -0.5247 0.4191 -1.1146 42132TIP3 OH236458 1.689 5.830 21.879 0.1503 0.2656 0.5368 42132TIP3 H136459 1.635 5.757 21.908 0.9067 0.1959 1.9150 42132TIP3 H236460 1.733 5.859 21.959 1.2245 1.0750 -0.3165 42133TIP3 OH236461 2.948 8.206 1.323 -0.0780 -0.4268 -0.0607 42133TIP3 H136462 2.983 8.166 1.402 -0.1248 -1.5766 -0.6049 42133TIP3 H236463 2.993 8.291 1.317 0.4632 -0.6415 0.7912 42134TIP3 OH236464 3.290 10.794 2.976 -0.0423 -0.6958 0.3046 42134TIP3 H136465 3.306 10.846 3.055 -0.3638 -2.2001 1.4064 42134TIP3 H236466 3.344 10.716 2.988 -0.2696 -1.0411 -0.8668 42135TIP3 OH236467 5.960 8.866 20.238 0.1803 0.1398 0.0092 42135TIP3 H136468 5.885 8.882 20.295 -0.1143 -0.4795 -0.1913 42135TIP3 H236469 5.934 8.900 20.153 -0.3141 -1.0250 -0.3330 42136TIP3 OH236470 2.933 5.603 21.221 0.1084 0.3087 0.2405 42136TIP3 H136471 2.879 5.556 21.285 -0.1198 -0.4577 -0.4839 42136TIP3 H236472 2.980 5.668 21.272 -0.0522 -0.2951 1.1938 42137TIP3 OH236473 1.119 1.308 19.063 -0.0927 0.4232 0.3676 42137TIP3 H136474 1.066 1.255 19.004 -0.3871 1.4402 -0.2909 42137TIP3 H236475 1.089 1.282 19.151 0.6280 -1.3863 0.1263 42138TIP3 OH236476 8.292 10.326 19.870 0.4794 -0.1119 0.4363 42138TIP3 H136477 8.359 10.377 19.916 1.0114 -0.5900 0.2077 42138TIP3 H236478 8.332 10.305 19.786 -0.6534 1.1067 -0.4382 42139TIP3 OH236479 7.572 7.859 2.468 -0.0241 1.2246 0.3423 42139TIP3 H136480 7.602 7.943 2.502 2.6841 0.0931 1.0527 42139TIP3 H236481 7.603 7.795 2.532 -1.1038 -0.4075 -0.7005 42140TIP3 OH236482 10.620 4.054 3.334 -0.0506 0.3294 -0.3117 42140TIP3 H136483 10.650 4.062 3.243 -0.8940 4.0134 -0.4240 42140TIP3 H236484 10.525 4.055 3.328 -0.1267 1.9390 0.6117 42141TIP3 OH236485 7.546 1.627 2.572 -0.0843 0.4120 0.9196 42141TIP3 H136486 7.531 1.532 2.572 -0.7072 0.5085 0.8817 42141TIP3 H236487 7.568 1.647 2.481 0.1975 0.2829 0.9584 42142TIP3 OH236488 5.022 10.196 20.529 0.0857 -0.1611 0.6016 42142TIP3 H136489 4.964 10.142 20.475 0.7926 -0.3174 -0.0146 42142TIP3 H236490 5.073 10.246 20.466 1.2271 -0.6612 1.1009 42143TIP3 OH236491 2.367 11.100 12.611 -0.3518 -0.1491 -0.1427 42143TIP3 H136492 2.433 11.036 12.639 -1.8108 -1.4332 0.5352 42143TIP3 H236493 2.377 11.105 12.516 -0.3554 -1.6186 -0.2518 42144TIP3 OH236494 6.602 6.879 21.916 -0.3003 0.0802 -0.0344 42144TIP3 H136495 6.522 6.861 21.965 0.9948 0.2202 2.3195 42144TIP3 H236496 6.660 6.805 21.936 -0.0478 -0.3968 -2.2827 42145TIP3 OH236497 6.552 10.847 1.798 0.2422 0.3655 -0.0797 42145TIP3 H136498 6.532 10.924 1.745 1.8336 1.0660 0.2892 42145TIP3 H236499 6.501 10.777 1.757 -0.2813 1.3340 -1.1760 42146TIP3 OH236500 6.799 2.574 0.043 0.3791 0.2144 0.5830 42146TIP3 H136501 6.878 2.523 0.065 -0.3910 -0.9895 0.6556 42146TIP3 H236502 6.793 2.567 -0.053 0.0160 -0.2399 0.6356 42147TIP3 OH236503 10.538 5.374 18.985 -0.1426 0.1866 0.4065 42147TIP3 H136504 10.577 5.315 18.921 -0.3628 0.6770 -0.1946 42147TIP3 H236505 10.546 5.461 18.946 -1.8278 0.3011 0.2514 42148TIP3 OH236506 3.600 4.904 21.107 0.0024 0.2291 0.3408 42148TIP3 H136507 3.614 4.880 21.198 -2.1133 0.3203 0.7441 42148TIP3 H236508 3.646 4.987 21.095 0.2591 0.2334 1.3282 42149TIP3 OH236509 4.622 1.589 8.237 0.3369 0.0137 1.1100 42149TIP3 H136510 4.712 1.616 8.219 0.1651 0.1070 0.3516 42149TIP3 H236511 4.588 1.656 8.296 -0.4109 2.1327 -1.5284 42150TIP3 OH236512 2.919 1.489 2.546 0.6563 -0.0906 -0.0773 42150TIP3 H136513 2.916 1.484 2.451 0.1247 -1.3850 -0.0064 42150TIP3 H236514 2.948 1.402 2.574 -2.0668 -0.7425 1.0431 42151TIP3 OH236515 7.306 0.276 0.080 -0.1432 0.5113 -0.5268 42151TIP3 H136516 7.255 0.214 0.028 -0.2164 0.5456 -0.4956 42151TIP3 H236517 7.372 0.310 0.020 0.3296 -0.1010 -0.3759 42152TIP3 OH236518 3.646 9.901 21.172 0.0965 -0.3795 0.0112 42152TIP3 H136519 3.612 9.897 21.083 -2.2020 -0.4361 0.8094 42152TIP3 H236520 3.685 9.988 21.180 0.9079 -0.6138 -1.2097 42153TIP3 OH236521 9.905 2.975 21.344 -0.0484 -0.5111 0.6683 42153TIP3 H136522 9.914 2.912 21.415 2.3507 -1.0408 -0.0181 42153TIP3 H236523 9.954 2.937 21.271 0.3072 1.5115 -0.2202 42154TIP3 OH236524 0.668 9.174 19.426 -0.1796 -0.2743 -0.1715 42154TIP3 H136525 0.657 9.217 19.511 -0.2889 1.4606 -1.0170 42154TIP3 H236526 0.762 9.155 19.421 -0.1388 -0.1930 0.2633 42155TIP3 OH236527 0.845 0.983 0.131 0.3390 -0.8999 -0.4962 42155TIP3 H136528 0.837 0.967 0.225 1.1307 -1.3530 -0.5012 42155TIP3 H236529 0.770 0.938 0.092 -0.4773 -0.0027 -0.0238 42156TIP3 OH236530 10.465 9.807 0.307 -0.7080 0.1549 0.3618 42156TIP3 H136531 10.431 9.718 0.298 -1.6073 0.6785 -2.5905 42156TIP3 H236532 10.513 9.806 0.389 -2.6242 -2.3973 1.5908 42157TIP3 OH236533 0.042 10.726 18.814 0.5509 0.1677 0.2001 42157TIP3 H136534 0.102 10.770 18.873 -1.0958 0.3880 1.8067 42157TIP3 H236535 -0.045 10.740 18.853 -0.6890 0.7594 -2.5328 42158TIP3 OH236536 4.864 1.228 0.607 -0.0620 0.1185 -0.0124 42158TIP3 H136537 4.834 1.207 0.519 -2.3654 3.2692 -0.1335 42158TIP3 H236538 4.787 1.260 0.652 1.3855 0.0847 2.7101 42159TIP3 OH236539 8.013 9.298 13.405 0.1269 -0.0679 -0.6143 42159TIP3 H136540 7.955 9.222 13.411 -1.1247 0.7468 -1.8417 42159TIP3 H236541 8.091 9.266 13.361 -0.0313 -0.8343 -0.3542 42160TIP3 OH236542 0.512 4.151 2.070 0.6706 0.4935 0.1773 42160TIP3 H136543 0.509 4.116 2.160 -0.3513 2.2051 0.8565 42160TIP3 H236544 0.423 4.182 2.054 0.8086 0.0918 -1.5038 42161TIP3 OH236545 7.475 7.782 21.126 -0.6919 0.5621 0.4740 42161TIP3 H136546 7.566 7.793 21.101 -1.1784 0.9082 -1.2508 42161TIP3 H236547 7.447 7.868 21.157 -0.1982 0.2251 1.9421 42162TIP3 OH236548 4.348 0.313 18.828 -0.6663 0.0302 -0.4201 42162TIP3 H136549 4.423 0.255 18.842 -1.0558 -0.3962 -0.0497 42162TIP3 H236550 4.384 0.401 18.841 -0.0690 -0.1196 -0.9913 42163TIP3 OH236551 9.304 10.806 19.501 -0.2137 0.6112 -0.1051 42163TIP3 H136552 9.342 10.734 19.450 0.8414 1.5264 -0.6464 42163TIP3 H236553 9.217 10.818 19.462 -0.2749 -0.1479 -0.2252 42164TIP3 OH236554 8.739 7.202 2.853 0.2000 0.5480 -0.1707 42164TIP3 H136555 8.750 7.293 2.827 -0.1532 0.9325 0.9619 42164TIP3 H236556 8.777 7.197 2.941 -1.0814 -0.0263 0.3851 42165TIP3 OH236557 7.605 2.621 20.034 -0.3801 0.0775 0.4227 42165TIP3 H136558 7.546 2.679 20.083 -1.1593 -0.9958 0.8022 42165TIP3 H236559 7.646 2.566 20.101 0.8261 0.5806 0.1271 42166TIP3 OH236560 2.321 10.523 19.442 -0.3617 0.1892 0.1149 42166TIP3 H136561 2.408 10.512 19.405 -0.1027 -2.0637 1.2248 42166TIP3 H236562 2.337 10.542 19.535 -0.9703 -3.2714 1.0372 42167TIP3 OH236563 4.524 6.293 3.077 0.5120 0.2805 0.0428 42167TIP3 H136564 4.488 6.206 3.063 2.0832 -0.5420 0.8905 42167TIP3 H236565 4.448 6.347 3.102 -0.6890 -0.5060 -1.6830 42168TIP3 OH236566 6.778 2.692 3.052 -0.5310 -0.5823 0.4496 42168TIP3 H136567 6.776 2.730 2.964 -0.6972 -2.1041 -0.2313 42168TIP3 H236568 6.857 2.638 3.053 -1.5307 -2.0912 0.5562 42169TIP3 OH236569 3.595 1.599 22.133 0.2819 0.3668 0.6890 42169TIP3 H136570 3.590 1.516 22.085 -0.3987 -0.3649 1.9727 42169TIP3 H236571 3.657 1.652 22.083 -1.2464 0.0998 -1.6807 42170TIP3 OH236572 9.796 7.562 21.808 -0.4620 -0.5963 -0.2527 42170TIP3 H136573 9.802 7.534 21.900 -0.8336 1.2815 0.3905 42170TIP3 H236574 9.702 7.561 21.789 -0.6903 1.7764 0.3786 42171TIP3 OH236575 8.907 4.607 20.849 0.3159 -0.2048 0.3027 42171TIP3 H136576 8.977 4.672 20.841 0.8946 -0.6276 1.6031 42171TIP3 H236577 8.842 4.648 20.906 -0.5872 0.2356 -1.0045 42172TIP3 OH236578 5.017 1.206 3.559 -0.3105 -0.0129 -0.0984 42172TIP3 H136579 5.011 1.269 3.486 -1.2593 0.0089 -0.0183 42172TIP3 H236580 5.074 1.137 3.526 -0.4180 0.1876 -0.7237 42173TIP3 OH236581 0.839 1.015 20.125 -0.0599 0.9860 0.4506 42173TIP3 H136582 0.864 1.076 20.194 -2.3266 0.5913 1.7286 42173TIP3 H236583 0.891 0.936 20.142 -0.3624 1.0084 1.5592 42174TIP3 OH236584 11.000 2.651 20.733 -0.4880 0.4181 -0.8208 42174TIP3 H136585 11.093 2.627 20.733 -0.8535 -1.1321 -0.5836 42174TIP3 H236586 10.962 2.600 20.662 -1.2709 0.5859 -0.5301 42175TIP3 OH236587 3.714 0.835 19.597 0.2347 -0.1544 -0.7379 42175TIP3 H136588 3.801 0.861 19.628 -0.1432 -0.8205 0.9846 42175TIP3 H236589 3.726 0.818 19.504 2.1706 -1.1149 -0.3541 42176TIP3 OH236590 2.398 5.765 20.063 -0.8248 -0.6195 0.1002 42176TIP3 H136591 2.377 5.857 20.079 -0.6005 -0.9221 2.3578 42176TIP3 H236592 2.358 5.717 20.135 1.0851 -2.0222 0.3086 42177TIP3 OH236593 9.627 7.010 22.125 -0.0626 -0.1405 0.1588 42177TIP3 H136594 9.719 7.000 22.101 -0.5396 0.2064 -2.0485 42177TIP3 H236595 9.580 6.954 22.064 -1.2193 -2.6217 3.1003 42178TIP3 OH236596 0.533 1.911 20.886 0.0789 0.0073 -0.2441 42178TIP3 H136597 0.509 1.819 20.872 0.8982 -0.1371 -0.8019 42178TIP3 H236598 0.469 1.944 20.949 -0.9619 -0.6099 -0.9695 42179TIP3 OH236599 5.379 4.422 19.454 -0.2630 -0.3816 -0.5766 42179TIP3 H136600 5.385 4.475 19.375 1.6613 0.0746 -0.1567 42179TIP3 H236601 5.466 4.384 19.465 0.6669 2.2658 3.1468 42180TIP3 OH236602 4.810 10.114 18.041 0.2848 -0.3792 -0.2948 42180TIP3 H136603 4.717 10.108 18.064 0.9463 -0.0149 3.0805 42180TIP3 H236604 4.817 10.195 17.991 -1.1065 0.1435 0.2997 42181TIP3 OH236605 0.603 9.580 19.524 -0.2216 0.0338 -0.3648 42181TIP3 H136606 0.553 9.557 19.445 0.2994 -1.5808 -0.2503 42181TIP3 H236607 0.576 9.516 19.589 0.3115 0.5625 0.3931 42182TIP3 OH236608 6.695 3.872 2.798 0.6178 -0.6441 -0.1965 42182TIP3 H136609 6.722 3.856 2.707 0.9747 -0.7836 -0.0676 42182TIP3 H236610 6.648 3.956 2.794 0.5349 -0.7031 -0.5283 42183TIP3 OH236611 4.739 4.379 21.583 0.0456 0.0749 -0.2263 42183TIP3 H136612 4.782 4.414 21.504 -0.3196 -0.0605 -0.4868 42183TIP3 H236613 4.744 4.284 21.573 1.0233 0.0334 0.4762 42184TIP3 OH236614 11.151 4.546 21.536 0.0395 0.0383 -0.2846 42184TIP3 H136615 11.127 4.455 21.521 2.0939 -0.4282 -1.1129 42184TIP3 H236616 11.103 4.595 21.469 -2.3018 -0.1646 1.1399 42185TIP3 OH236617 1.257 5.602 19.092 0.4635 0.2492 0.7970 42185TIP3 H136618 1.323 5.671 19.086 0.6813 -0.0293 -0.3897 42185TIP3 H236619 1.302 5.530 19.135 -0.2015 1.2969 3.4201 42186TIP3 OH236620 3.655 10.246 0.166 0.3545 0.5290 -0.3820 42186TIP3 H136621 3.561 10.232 0.177 0.5783 -2.1843 -1.1334 42186TIP3 H236622 3.669 10.242 0.071 1.5597 -2.6621 -0.1916 42187TIP3 OH236623 3.840 10.929 21.226 0.1000 0.8887 -0.5310 42187TIP3 H136624 3.915 10.940 21.285 -1.3166 -0.7750 1.7889 42187TIP3 H236625 3.854 10.843 21.186 -1.7706 -0.7914 2.0853 42188TIP3 OH236626 3.403 10.227 1.652 -0.7079 0.2291 -0.3271 42188TIP3 H136627 3.356 10.164 1.707 0.3375 -1.8669 -1.6724 42188TIP3 H236628 3.358 10.222 1.567 -0.5971 1.3188 -0.4607 42189TIP3 OH236629 0.149 1.165 19.393 0.2054 -0.5008 0.1225 42189TIP3 H136630 0.114 1.250 19.419 1.0996 0.2950 -1.1668 42189TIP3 H236631 0.072 1.110 19.381 -0.4185 0.2907 0.4129 42190TIP3 OH236632 8.591 0.449 20.887 0.1159 -0.0286 0.2091 42190TIP3 H136633 8.581 0.442 20.792 -0.3579 -0.1783 0.2709 42190TIP3 H236634 8.608 0.360 20.916 1.0462 0.1203 0.1840 42191TIP3 OH236635 5.070 2.532 22.053 0.0082 0.4451 -0.5415 42191TIP3 H136636 5.035 2.496 22.135 -0.7088 -0.3556 -1.1788 42191TIP3 H236637 5.077 2.626 22.069 -1.8925 0.5644 -0.1773 42192TIP3 OH236638 3.588 10.580 21.822 0.1445 0.0786 0.2752 42192TIP3 H136639 3.520 10.519 21.798 1.5665 -1.1700 -0.7489 42192TIP3 H236640 3.579 10.591 21.917 -0.0335 -1.8844 0.5115 42193TIP3 OH236641 6.298 4.971 3.671 0.0789 -0.5576 -0.0309 42193TIP3 H136642 6.321 5.004 3.583 -0.4251 0.2726 0.1358 42193TIP3 H236643 6.375 4.922 3.699 1.0656 0.8645 -0.1204 42194TIP3 OH236644 3.490 6.969 0.745 0.6442 0.1495 -0.3377 42194TIP3 H136645 3.541 6.985 0.665 1.5273 -0.1108 0.1653 42194TIP3 H236646 3.399 6.970 0.715 0.8874 1.4155 -1.1220 42195TIP3 OH236647 2.372 10.691 21.757 0.1446 0.7166 0.3958 42195TIP3 H136648 2.454 10.733 21.782 0.3425 1.3423 -1.1910 42195TIP3 H236649 2.390 10.597 21.768 0.9921 0.8557 0.3032 42196TIP3 OH236650 1.671 7.498 1.592 -0.2058 0.1448 -0.5170 42196TIP3 H136651 1.663 7.447 1.673 -1.2343 0.2508 -0.5328 42196TIP3 H236652 1.751 7.466 1.551 0.3303 0.0937 0.5478 42197TIP3 OH236653 1.354 3.782 2.818 0.0841 -0.2499 0.1771 42197TIP3 H136654 1.368 3.764 2.725 0.0236 0.1453 0.0903 42197TIP3 H236655 1.321 3.699 2.853 0.8425 -0.6358 0.0088 42198TIP3 OH236656 10.796 0.189 22.045 -0.0233 0.2698 0.4016 42198TIP3 H136657 10.762 0.111 22.000 -1.7561 0.1280 1.8561 42198TIP3 H236658 10.746 0.261 22.007 -0.7216 0.2714 1.2914 42199TIP3 OH236659 2.090 1.134 20.243 0.0022 0.1602 0.4607 42199TIP3 H136660 2.087 1.175 20.329 0.8563 -1.8243 1.4832 42199TIP3 H236661 2.039 1.054 20.252 -0.1746 0.0760 -0.9939 42200TIP3 OH236662 9.291 7.105 -0.015 0.6243 0.4181 -0.2165 42200TIP3 H136663 9.234 7.136 0.055 0.3161 0.3696 -0.4474 42200TIP3 H236664 9.352 7.177 -0.030 0.3419 0.6430 -0.2768 42201TIP3 OH236665 4.713 11.373 22.227 -0.5523 -0.7420 -0.6775 42201TIP3 H136666 4.742 11.462 22.209 -1.8536 0.4414 2.4379 42201TIP3 H236667 4.792 11.329 22.260 -0.3653 -0.1160 -0.2653 42202TIP3 OH236668 7.024 10.649 2.065 0.1642 -0.5673 -0.6389 42202TIP3 H136669 7.072 10.698 1.998 1.1151 -0.3053 0.2030 42202TIP3 H236670 7.035 10.557 2.040 1.9865 -0.5760 0.0744 42203TIP3 OH236671 1.334 1.059 22.496 0.0259 -0.1669 0.2487 42203TIP3 H136672 1.277 0.984 22.481 -0.4207 0.4174 -1.2204 42203TIP3 H236673 1.274 1.134 22.503 0.5176 0.2130 0.4603 42204TIP3 OH236674 0.920 2.056 19.258 0.2373 0.0769 0.0685 42204TIP3 H136675 0.850 1.996 19.230 1.3358 -0.7339 -1.0230 42204TIP3 H236676 0.881 2.143 19.249 -0.0331 -0.2251 -2.5201 42205TIP3 OH236677 6.272 9.181 22.009 0.1654 0.2046 0.1058 42205TIP3 H136678 6.190 9.169 21.961 -0.7896 -1.3437 1.9886 42205TIP3 H236679 6.256 9.142 22.095 2.6557 0.5225 0.7984 42206TIP3 OH236680 7.854 1.727 22.240 -0.0928 0.3299 -0.0402 42206TIP3 H136681 7.905 1.678 22.304 1.4798 0.6677 -0.9872 42206TIP3 H236682 7.822 1.803 22.289 -0.1712 -0.1775 0.7146 42207TIP3 OH236683 5.008 6.484 0.713 0.3656 -0.2387 -0.0583 42207TIP3 H136684 5.064 6.406 0.718 0.1900 -0.3291 0.5677 42207TIP3 H236685 4.931 6.455 0.664 0.3121 -0.4578 0.1516 42208TIP3 OH236686 10.715 3.958 19.162 -0.0115 0.1723 -0.3215 42208TIP3 H136687 10.769 3.934 19.086 1.1628 1.9268 -0.1072 42208TIP3 H236688 10.718 3.881 19.219 0.4676 -0.5560 -1.2953 42209TIP3 OH236689 10.650 4.644 3.407 0.1511 0.4427 0.8003 42209TIP3 H136690 10.671 4.723 3.358 1.2036 0.8844 1.9099 42209TIP3 H236691 10.578 4.670 3.465 0.5811 0.6323 1.2545 42210TIP3 OH236692 8.913 8.909 19.453 -0.3248 0.8904 0.8383 42210TIP3 H136693 8.927 8.987 19.399 -0.6825 1.1488 1.1104 42210TIP3 H236694 8.829 8.925 19.497 1.0104 1.7737 3.2674 42211TIP3 OH236695 5.248 10.680 1.434 -0.3795 0.3656 -0.5422 42211TIP3 H136696 5.158 10.690 1.404 0.2093 1.4947 -2.0488 42211TIP3 H236697 5.245 10.703 1.527 -1.9124 -1.2999 -0.1187 42212TIP3 OH236698 1.739 2.497 0.464 -0.4809 0.2702 0.2912 42212TIP3 H136699 1.648 2.521 0.477 0.4042 3.0888 2.3318 42212TIP3 H236700 1.778 2.571 0.418 0.7548 -1.0158 -0.8586 42213TIP3 OH236701 11.485 10.816 22.366 -0.4830 0.2130 -0.3444 42213TIP3 H136702 11.576 10.845 22.363 -0.9280 1.6627 -0.4160 42213TIP3 H236703 11.472 10.768 22.285 -0.1615 1.2182 -1.0044 42214TIP3 OH236704 7.791 3.020 21.009 -0.1033 0.0105 0.1766 42214TIP3 H136705 7.817 2.931 20.985 -1.6597 -1.1547 2.5050 42214TIP3 H236706 7.870 3.058 21.047 0.5958 -0.3250 -0.8989 42215TIP3 OH236707 0.317 3.235 21.792 -0.0597 -0.8941 -0.8700 42215TIP3 H136708 0.313 3.139 21.792 1.6362 -1.0046 -2.0883 42215TIP3 H236709 0.375 3.256 21.865 1.3656 -0.9460 -1.9507 42216TIP3 OH236710 7.146 3.375 2.214 0.0728 -0.7622 0.0058 42216TIP3 H136711 7.136 3.448 2.276 -1.5567 -2.9479 2.5883 42216TIP3 H236712 7.235 3.343 2.230 0.5273 0.1629 -0.5947 42217TIP3 OH236713 9.365 9.436 21.369 0.3028 -0.6514 0.0880 42217TIP3 H136714 9.401 9.350 21.348 0.1391 -1.1423 1.6786 42217TIP3 H236715 9.440 9.495 21.366 0.5468 -0.9781 -0.3097 42218TIP3 OH236716 9.134 10.745 3.160 0.0751 0.1328 0.5975 42218TIP3 H136717 9.141 10.731 3.066 1.3747 -0.9508 0.8215 42218TIP3 H236718 9.146 10.839 3.172 0.0864 0.2459 -0.2932 42219TIP3 OH236719 0.680 7.418 22.228 0.2056 0.1288 -0.6671 42219TIP3 H136720 0.636 7.360 22.166 2.4754 -1.0458 -1.3028 42219TIP3 H236721 0.692 7.500 22.180 -2.0565 0.8213 -0.1425 42220TIP3 OH236722 10.642 5.078 19.541 -0.1006 0.1977 -0.4109 42220TIP3 H136723 10.697 5.041 19.611 -2.1942 1.1663 1.9084 42220TIP3 H236724 10.699 5.141 19.497 1.4703 -0.8756 0.0061 42221TIP3 OH236725 10.574 2.638 2.547 0.3988 -0.5602 -0.3361 42221TIP3 H136726 10.596 2.731 2.547 0.3561 -0.5443 0.6937 42221TIP3 H236727 10.484 2.635 2.515 0.2664 -0.2145 0.0049 42222TIP3 OH236728 9.157 2.767 20.308 0.2480 -0.1501 -0.5570 42222TIP3 H136729 9.105 2.848 20.312 -2.1704 -1.6282 0.2250 42222TIP3 H236730 9.245 2.796 20.286 -0.7389 2.6010 -1.2771 42223TIP3 OH236731 2.127 5.170 0.582 -0.4275 0.1118 -0.2886 42223TIP3 H136732 2.035 5.169 0.609 0.1281 1.5754 2.0073 42223TIP3 H236733 2.172 5.216 0.653 2.2175 -1.1871 -0.9888 42224TIP3 OH236734 6.990 1.937 19.036 -0.2117 0.2847 0.1292 42224TIP3 H136735 7.048 1.950 18.961 -0.7957 0.9721 -0.2199 42224TIP3 H236736 6.903 1.928 18.998 -0.6138 1.2979 0.7396 42225TIP3 OH236737 11.551 3.965 1.777 0.4470 -0.1803 0.0124 42225TIP3 H136738 11.538 3.932 1.688 0.9801 0.7844 -0.4285 42225TIP3 H236739 11.490 4.038 1.785 0.7628 0.0555 0.2720 42226TIP3 OH236740 4.624 8.668 2.439 -0.2126 -0.4381 -0.1032 42226TIP3 H136741 4.662 8.607 2.503 1.2340 1.2488 0.7345 42226TIP3 H236742 4.694 8.730 2.422 -2.0847 1.8919 0.2616 42227TIP3 OH236743 11.079 5.755 19.522 0.4716 -0.1531 0.2878 42227TIP3 H136744 11.085 5.671 19.475 1.7490 0.1633 -0.1382 42227TIP3 H236745 11.010 5.803 19.475 0.1229 -0.7454 0.1856 42228TIP3 OH236746 2.620 3.117 20.334 0.5036 0.3875 -0.0489 42228TIP3 H136747 2.532 3.108 20.297 -0.6449 1.6126 2.1839 42228TIP3 H236748 2.661 3.186 20.282 -0.5974 1.1707 0.0707 42229TIP3 OH236749 3.742 3.049 21.177 -0.2543 0.1526 -0.5053 42229TIP3 H136750 3.819 3.053 21.120 0.8818 0.6150 1.0008 42229TIP3 H236751 3.709 2.960 21.166 -0.6891 0.5213 -2.6190 42230TIP3 OH236752 8.025 9.666 22.470 0.4981 0.5259 0.3960 42230TIP3 H136753 8.000 9.744 22.520 -0.2055 0.2145 0.5377 42230TIP3 H236754 8.112 9.686 22.437 0.8093 0.9080 1.4064 42231TIP3 OH236755 3.373 4.497 0.512 -0.0328 0.3198 -0.0525 42231TIP3 H136756 3.402 4.531 0.596 -0.6383 1.6576 -0.3621 42231TIP3 H236757 3.308 4.430 0.533 -2.0876 2.3846 0.5581 42232TIP3 OH236758 3.541 2.857 20.013 0.9976 -0.5468 -0.2329 42232TIP3 H136759 3.578 2.891 19.932 -0.5510 0.2958 -0.6173 42232TIP3 H236760 3.587 2.773 20.027 1.7726 -0.3724 -1.5844 42233TIP3 OH236761 3.959 6.674 1.728 -0.2108 0.1005 -0.4762 42233TIP3 H136762 3.907 6.595 1.743 -0.8512 0.4954 -0.5991 42233TIP3 H236763 3.899 6.734 1.684 -0.3482 1.3995 1.3954 42234TIP3 OH236764 2.741 11.037 20.784 0.1177 0.3888 -0.0317 42234TIP3 H136765 2.812 11.073 20.731 0.2881 1.7716 1.0785 42234TIP3 H236766 2.672 11.015 20.721 0.9032 0.5288 -0.9583 42235TIP3 OH236767 2.623 7.173 19.909 -0.1884 -0.3273 0.1151 42235TIP3 H136768 2.704 7.142 19.868 -0.0126 -1.7993 1.5019 42235TIP3 H236769 2.602 7.253 19.861 2.2313 0.2603 -0.0953 42236TIP3 OH236770 9.760 1.477 0.557 0.2738 -0.0183 -0.1771 42236TIP3 H136771 9.812 1.506 0.632 -0.8057 -1.1695 1.0664 42236TIP3 H236772 9.793 1.389 0.537 1.7321 0.8886 -2.2351 42237TIP3 OH236773 6.460 8.321 0.785 0.2008 0.3381 -0.1441 42237TIP3 H136774 6.521 8.319 0.712 -0.6339 2.4668 -0.9714 42237TIP3 H236775 6.375 8.336 0.745 -0.5622 -0.3580 1.1498 42238TIP3 OH236776 2.513 10.676 18.579 -0.1645 -0.0369 0.4755 42238TIP3 H136777 2.542 10.674 18.487 1.1790 1.0582 0.8374 42238TIP3 H236778 2.497 10.584 18.600 1.7378 -0.5963 -0.2269 42239TIP3 OH236779 2.923 10.068 21.245 -0.4014 0.0612 0.1466 42239TIP3 H136780 2.844 10.024 21.277 0.1215 0.5351 2.1787 42239TIP3 H236781 2.931 10.147 21.299 2.3112 -0.7665 1.1034 42240TIP3 OH236782 9.499 6.754 19.488 -0.5054 0.3442 -0.3866 42240TIP3 H136783 9.507 6.839 19.445 1.8648 0.6376 0.4985 42240TIP3 H236784 9.540 6.766 19.573 0.2237 -1.7646 -0.3903 42241TIP3 OH236785 7.676 0.580 21.035 0.1689 -0.8659 -0.4340 42241TIP3 H136786 7.583 0.567 21.053 0.4176 -1.6268 0.3930 42241TIP3 H236787 7.680 0.658 20.980 -0.7551 1.1229 2.0827 42242TIP3 OH236788 1.436 10.554 3.053 0.2203 -0.2844 0.0893 42242TIP3 H136789 1.503 10.518 3.112 0.9827 -0.9193 -1.1365 42242TIP3 H236790 1.375 10.481 3.039 1.5364 -1.0710 -2.0561 42243TIP3 OH236791 7.189 3.879 21.766 0.3377 -0.0297 0.2413 42243TIP3 H136792 7.129 3.839 21.829 0.8649 0.7242 1.2644 42243TIP3 H236793 7.134 3.900 21.691 -0.4979 -0.1675 0.7993 42244TIP3 OH236794 4.094 6.929 19.463 -0.6526 0.8813 0.2894 42244TIP3 H136795 4.111 7.012 19.506 1.0764 0.4017 0.6115 42244TIP3 H236796 4.043 6.952 19.385 -0.5173 2.1935 0.5735 42245TIP3 OH236797 4.320 6.137 22.399 -0.0062 -0.0940 -0.5991 42245TIP3 H136798 4.276 6.109 22.319 0.3722 -1.6014 -0.3176 42245TIP3 H236799 4.397 6.080 22.405 -0.3979 -0.4811 1.1925 42246TIP3 OH236800 9.191 4.917 1.219 -0.2245 1.0486 0.4000 42246TIP3 H136801 9.255 4.846 1.217 -2.2855 -1.0349 2.2106 42246TIP3 H236802 9.155 4.919 1.130 -0.7575 -0.9104 0.5019 42247TIP3 OH236803 4.022 9.956 18.466 0.5379 -0.3879 -0.3182 42247TIP3 H136804 4.027 9.929 18.558 0.6869 0.7642 0.0225 42247TIP3 H236805 3.930 9.943 18.442 0.6331 -1.3414 -0.2295 42248TIP3 OH236806 6.970 0.930 3.163 -0.1355 -0.0480 0.0968 42248TIP3 H136807 7.055 0.909 3.124 0.1300 -0.3904 0.8476 42248TIP3 H236808 6.991 0.988 3.236 -0.5654 0.0049 0.1797 42249TIP3 OH236809 10.390 6.531 22.400 0.2217 0.3356 -0.2391 42249TIP3 H136810 10.381 6.623 22.424 -1.8153 0.2229 -0.4302 42249TIP3 H236811 10.428 6.533 22.312 1.6936 0.9102 0.3745 42250TIP3 OH236812 8.452 7.498 0.218 -0.3508 0.7644 -0.4905 42250TIP3 H136813 8.447 7.402 0.220 -0.9614 0.7814 1.4530 42250TIP3 H236814 8.537 7.518 0.257 -0.8523 0.9990 0.5291 42251TIP3 OH236815 3.252 4.685 19.931 -0.4138 0.7657 -0.1909 42251TIP3 H136816 3.325 4.623 19.938 3.0772 4.1787 -1.9923 42251TIP3 H236817 3.257 4.736 20.012 -1.5553 0.4036 0.1251 42252TIP3 OH236818 1.529 10.928 0.939 -0.1917 -0.1872 -0.3938 42252TIP3 H136819 1.603 10.876 0.906 0.0743 -0.0744 0.0191 42252TIP3 H236820 1.562 11.018 0.938 -0.3563 -0.1262 -0.2918 42253TIP3 OH236821 0.756 3.128 20.670 -0.3817 -0.2596 -0.3393 42253TIP3 H136822 0.831 3.099 20.721 -2.2043 -2.2875 1.3753 42253TIP3 H236823 0.764 3.081 20.587 0.3144 -0.3390 -0.2316 42254TIP3 OH236824 10.969 8.288 20.627 -0.2889 -0.3263 -0.5004 42254TIP3 H136825 10.962 8.331 20.542 0.5053 1.8420 0.4693 42254TIP3 H236826 11.014 8.351 20.683 -1.7331 -1.2349 1.8459 42255TIP3 OH236827 6.587 7.128 18.933 0.5010 0.1848 -0.0693 42255TIP3 H136828 6.617 7.192 18.998 -0.0041 1.5793 -1.1580 42255TIP3 H236829 6.668 7.089 18.900 1.0037 1.8274 -0.9043 42256TIP3 OH236830 9.775 7.486 2.714 0.4344 -0.2551 -0.0714 42256TIP3 H136831 9.707 7.430 2.677 0.0520 0.3129 -0.2297 42256TIP3 H236832 9.847 7.482 2.651 -0.0637 0.4014 -0.6894 42257TIP3 OH236833 7.266 6.559 3.258 -0.3040 -0.0993 -0.0307 42257TIP3 H136834 7.285 6.480 3.307 1.1723 -1.1349 -2.1189 42257TIP3 H236835 7.347 6.610 3.261 -0.1615 -0.2138 -1.3818 42258TIP3 OH236836 3.715 1.537 1.236 0.2547 0.3257 0.2901 42258TIP3 H136837 3.718 1.606 1.170 -1.4503 1.3305 1.1824 42258TIP3 H236838 3.742 1.458 1.190 1.2639 1.3929 -1.0278 42259TIP3 OH236839 1.597 5.420 20.197 0.0496 0.2410 -0.2021 42259TIP3 H136840 1.544 5.497 20.176 -0.9420 -0.6086 -0.9128 42259TIP3 H236841 1.567 5.394 20.284 -0.8593 -0.3498 -0.6817 42260TIP3 OH236842 2.438 3.794 21.516 0.2974 -0.2155 -0.0816 42260TIP3 H136843 2.353 3.832 21.540 -0.3415 -1.1464 -0.8156 42260TIP3 H236844 2.496 3.817 21.590 -0.0658 2.0440 -0.4070 42261TIP3 OH236845 9.561 10.404 0.967 -0.0761 -0.3022 -0.3869 42261TIP3 H136846 9.539 10.462 0.894 -2.6994 0.1438 0.6440 42261TIP3 H236847 9.632 10.448 1.013 -1.7339 1.9844 0.1417 42262TIP3 OH236848 6.744 7.736 2.803 -0.1996 0.8011 -0.5527 42262TIP3 H136849 6.736 7.698 2.715 1.7670 -2.1786 0.3898 42262TIP3 H236850 6.682 7.686 2.856 -0.6295 1.8745 -0.0240 42263TIP3 OH236851 6.190 8.405 2.081 0.4425 -0.1897 -0.0234 42263TIP3 H136852 6.171 8.370 2.168 0.0845 -1.4926 -0.6083 42263TIP3 H236853 6.267 8.357 2.051 1.5694 1.3833 0.1898 42264TIP3 OH236854 2.121 4.167 18.230 0.0830 0.4577 -0.0504 42264TIP3 H136855 2.134 4.073 18.241 -1.6900 -0.0254 -1.5838 42264TIP3 H236856 2.192 4.195 18.173 1.7885 0.5034 1.9798 42265TIP3 OH236857 1.208 1.240 19.868 0.1748 0.6548 -0.0108 42265TIP3 H136858 1.174 1.286 19.945 -2.9086 1.0443 -1.4458 42265TIP3 H236859 1.177 1.292 19.794 0.9959 -0.9804 -1.5734 42266TIP3 OH236860 5.388 3.996 19.537 -0.7567 -0.3983 -0.4882 42266TIP3 H136861 5.440 4.063 19.581 -0.4780 -0.2478 -1.0482 42266TIP3 H236862 5.408 3.915 19.584 -0.2112 -0.2949 -0.5451 42267TIP3 OH236863 3.670 10.772 21.636 0.8036 0.1340 -0.0633 42267TIP3 H136864 3.657 10.715 21.711 2.2807 0.2231 0.2888 42267TIP3 H236865 3.581 10.789 21.603 0.2863 -1.8484 0.1821 42268TIP3 OH236866 9.254 0.484 20.106 0.5825 0.4336 -0.4296 42268TIP3 H136867 9.235 0.502 20.014 -0.9725 1.5230 0.0644 42268TIP3 H236868 9.287 0.566 20.140 -0.2128 0.4657 0.2997 42269TIP3 OH236869 10.745 11.168 21.831 0.6408 -0.2319 -0.1560 42269TIP3 H136870 10.657 11.134 21.815 0.4520 0.9189 -1.7712 42269TIP3 H236871 10.786 11.172 21.745 2.1527 -0.3568 0.5132 42270TIP3 OH236872 10.195 4.675 2.878 0.0492 -0.8507 0.0074 42270TIP3 H136873 10.257 4.722 2.933 -0.7503 -1.5911 1.6082 42270TIP3 H236874 10.151 4.743 2.827 3.2974 -0.3988 -2.5200 42271TIP3 OH236875 8.083 3.128 21.753 -0.1648 -0.1374 0.6124 42271TIP3 H136876 8.051 3.052 21.802 -0.7387 0.5924 1.4018 42271TIP3 H236877 8.059 3.203 21.807 2.4071 0.5088 0.9848 42272TIP3 OH236878 8.885 4.264 0.077 -0.1559 -0.0556 -0.0066 42272TIP3 H136879 8.866 4.177 0.111 -2.0046 -0.1337 -1.0718 42272TIP3 H236880 8.955 4.250 0.013 0.6573 -0.4876 0.9587 42273TIP3 OH236881 4.940 4.748 22.193 0.3516 0.2148 -0.0765 42273TIP3 H136882 5.025 4.703 22.193 0.9399 1.1730 1.9621 42273TIP3 H236883 4.949 4.816 22.126 1.5824 0.8966 0.7393 42274TIP3 OH236884 2.653 1.962 2.888 -0.4869 -0.0878 -0.0593 42274TIP3 H136885 2.604 2.043 2.908 -0.8698 -0.2910 -0.1617 42274TIP3 H236886 2.741 1.978 2.923 -0.4841 0.4779 -0.3096 42275TIP3 OH236887 0.195 3.464 0.298 0.4303 0.3466 -0.1192 42275TIP3 H136888 0.192 3.429 0.387 0.6157 -0.7052 -0.5155 42275TIP3 H236889 0.218 3.556 0.309 0.6978 0.1665 0.9055 42276TIP3 OH236890 10.100 5.775 20.429 -0.1634 0.2618 0.4701 42276TIP3 H136891 10.007 5.768 20.410 -0.2721 -1.6597 1.4840 42276TIP3 H236892 10.143 5.744 20.348 -0.4735 -0.9373 0.7442 42277TIP3 OH236893 7.969 4.923 0.795 0.7841 1.0011 -0.1166 42277TIP3 H136894 8.014 4.916 0.711 -2.0222 1.2844 -1.7539 42277TIP3 H236895 7.982 4.837 0.836 -0.1249 -0.1446 -2.1196 42278TIP3 OH236896 10.738 2.628 20.188 0.5641 -0.1129 0.2793 42278TIP3 H136897 10.670 2.576 20.231 -1.1862 1.1448 -0.8187 42278TIP3 H236898 10.719 2.619 20.094 0.7708 1.6884 0.0189 42279TIP3 OH236899 8.229 7.381 22.089 0.1722 0.3964 -0.1797 42279TIP3 H136900 8.172 7.457 22.097 0.6959 0.7000 0.8461 42279TIP3 H236901 8.266 7.388 22.001 -1.0888 0.3764 -0.7325 42280TIP3 OH236902 5.534 7.808 21.744 0.2097 -0.4024 -0.4547 42280TIP3 H136903 5.517 7.753 21.820 -0.9480 0.5510 -0.0033 42280TIP3 H236904 5.448 7.839 21.717 0.9313 2.4247 0.2263 42281TIP3 OH236905 8.317 8.948 2.599 -0.1515 -0.0416 0.3473 42281TIP3 H136906 8.223 8.941 2.581 -0.2074 1.3930 -0.0823 42281TIP3 H236907 8.357 8.962 2.513 0.0594 2.5142 0.7618 42282TIP3 OH236908 11.106 4.239 1.802 -0.1909 0.0835 1.3142 42282TIP3 H136909 11.064 4.318 1.767 -0.5461 -1.4214 -2.1010 42282TIP3 H236910 11.037 4.196 1.853 -0.4967 1.1698 1.8399 42283TIP3 OH236911 0.839 5.945 0.052 -0.2435 -0.0921 -0.2035 42283TIP3 H136912 0.903 5.989 0.109 0.1625 -2.1297 1.0021 42283TIP3 H236913 0.889 5.918 -0.024 0.2357 -1.1321 0.4564 42284TIP3 OH236914 4.463 5.330 22.329 0.0735 -0.2358 0.0317 42284TIP3 H136915 4.514 5.330 22.410 -0.6803 -0.1039 0.5101 42284TIP3 H236916 4.386 5.383 22.348 1.5474 2.8913 -1.8284 42285TIP3 OH236917 4.196 3.567 22.495 0.3720 0.0336 0.6046 42285TIP3 H136918 4.127 3.563 22.562 0.7508 0.8785 1.0516 42285TIP3 H236919 4.149 3.553 22.412 -0.4336 1.1068 0.8493 42286TIP3 OH236920 5.704 9.518 1.653 -0.8734 0.3028 0.0121 42286TIP3 H136921 5.712 9.491 1.745 0.7507 -0.7358 -0.3844 42286TIP3 H236922 5.775 9.581 1.641 0.1430 -0.9592 -0.9572 42287TIP3 OH236923 8.800 9.526 0.605 0.6897 0.0402 -0.0251 42287TIP3 H136924 8.752 9.561 0.529 -2.0908 -0.3769 1.3821 42287TIP3 H236925 8.849 9.452 0.570 -1.1223 -0.6214 -1.3677 42288TIP3 OH236926 9.682 3.952 1.155 0.6170 0.3783 0.3361 42288TIP3 H136927 9.734 3.923 1.230 1.1219 1.1808 0.3107 42288TIP3 H236928 9.610 3.890 1.150 0.0493 0.8486 2.0476 42289TIP3 OH236929 1.433 3.674 19.239 1.0105 -0.2330 -0.5218 42289TIP3 H136930 1.466 3.629 19.161 1.6305 -1.9398 0.6693 42289TIP3 H236931 1.382 3.607 19.285 -0.9625 1.2810 -0.3815 42290TIP3 OH236932 0.718 0.848 20.880 -0.3168 -0.3026 0.4441 42290TIP3 H136933 0.797 0.811 20.918 -0.4988 0.4901 1.6565 42290TIP3 H236934 0.651 0.781 20.893 -0.0318 -0.6303 0.1982 42291TIP3 OH236935 7.094 4.218 21.397 0.2111 0.2204 -0.0686 42291TIP3 H136936 7.127 4.303 21.369 2.5933 -0.5164 0.2748 42291TIP3 H236937 7.147 4.155 21.348 -0.2506 -1.0688 1.0273 42292TIP3 OH236938 4.657 3.429 22.264 0.0246 0.1076 0.5203 42292TIP3 H136939 4.670 3.441 22.358 1.5944 0.0368 0.3465 42292TIP3 H236940 4.566 3.401 22.256 0.0791 -0.6362 2.0872 42293TIP3 OH236941 11.555 10.721 2.356 -0.2708 -0.3314 0.0301 42293TIP3 H136942 11.517 10.755 2.436 -0.4079 -0.1370 -0.1179 42293TIP3 H236943 11.495 10.652 2.328 0.7011 -1.6605 1.0582 42294TIP3 OH236944 9.840 0.450 0.370 -0.0904 0.0578 0.7535 42294TIP3 H136945 9.926 0.479 0.401 -0.7032 0.6634 1.9381 42294TIP3 H236946 9.819 0.509 0.297 0.1224 0.4579 1.0148 42295TIP3 OH236947 6.596 0.585 22.386 -0.4013 0.2006 0.3792 42295TIP3 H136948 6.590 0.674 22.352 0.0341 -0.1345 -0.6197 42295TIP3 H236949 6.543 0.586 22.466 -1.3972 1.0443 -0.2608 42296TIP3 OH236950 7.809 10.709 1.464 0.3358 0.2646 0.4112 42296TIP3 H136951 7.874 10.777 1.481 1.3650 -0.4520 -0.5855 42296TIP3 H236952 7.818 10.689 1.371 -1.5243 0.3424 0.1708 42297TIP3 OH236953 4.394 2.573 2.897 -0.0974 -0.4153 0.6906 42297TIP3 H136954 4.333 2.506 2.928 -2.5775 1.0611 -0.6863 42297TIP3 H236955 4.378 2.578 2.803 1.1256 1.0776 0.5251 42298TIP3 OH236956 2.101 11.282 20.367 -0.5640 0.5348 -0.1668 42298TIP3 H136957 2.028 11.294 20.306 -0.3435 1.2642 -0.2941 42298TIP3 H236958 2.168 11.237 20.315 -0.9009 -0.1014 -0.0599 42299TIP3 OH236959 2.096 6.061 3.119 0.0282 0.3687 0.4792 42299TIP3 H136960 2.135 6.128 3.063 2.0829 0.1088 1.4973 42299TIP3 H236961 2.059 6.110 3.193 -1.3953 0.5961 -0.3564 42300TIP3 OH236962 7.755 9.630 21.399 0.2693 0.1319 0.3108 42300TIP3 H136963 7.780 9.693 21.467 -1.9053 2.1963 -0.6704 42300TIP3 H236964 7.664 9.607 21.420 -0.4260 0.7448 -1.8085 42301TIP3 OH236965 10.457 4.138 21.594 -0.3975 0.0338 0.0459 42301TIP3 H136966 10.423 4.069 21.537 2.0428 -1.2710 0.0384 42301TIP3 H236967 10.495 4.203 21.534 0.3909 -0.3614 0.0972 42302TIP3 OH236968 7.686 9.072 1.895 -0.8042 0.5315 0.1959 42302TIP3 H136969 7.672 8.986 1.855 -0.3301 0.2754 0.5695 42302TIP3 H236970 7.720 9.126 1.824 0.8134 -0.1412 0.4167 42303TIP3 OH236971 0.867 5.410 18.980 -0.1691 0.1230 -0.5723 42303TIP3 H136972 0.846 5.372 18.895 -1.4367 2.0515 -1.1698 42303TIP3 H236973 0.804 5.369 19.040 -1.8574 1.5367 -1.2990 42304TIP3 OH236974 2.123 2.900 0.463 -0.4480 -0.0568 -0.0254 42304TIP3 H136975 2.190 2.964 0.439 0.0394 -0.4965 0.1428 42304TIP3 H236976 2.167 2.841 0.524 -0.5006 -1.3273 -1.1783 42305TIP3 OH236977 10.645 10.277 1.137 0.1474 0.9831 -0.2417 42305TIP3 H136978 10.658 10.267 1.231 -0.1253 -0.2703 -0.3192 42305TIP3 H236979 10.555 10.311 1.129 -1.4811 -2.7930 -0.1184 42306TIP3 OH236980 9.875 1.820 2.115 -0.4574 0.1347 -0.4592 42306TIP3 H136981 9.925 1.886 2.066 -0.6730 0.6673 0.0327 42306TIP3 H236982 9.839 1.763 2.047 0.5648 -0.0786 -0.8403 42307TIP3 OH236983 6.147 5.618 0.130 -0.1344 -0.3896 -0.3336 42307TIP3 H136984 6.071 5.653 0.084 -0.3036 -0.5185 -0.1537 42307TIP3 H236985 6.197 5.696 0.156 -1.0315 -0.2114 0.9619 42308TIP3 OH236986 2.058 5.876 3.840 -0.2403 0.8499 0.1149 42308TIP3 H136987 2.015 5.791 3.830 1.9534 -0.3143 -0.0976 42308TIP3 H236988 2.076 5.904 3.750 4.3817 -1.4961 -0.0137 42309TIP3 OH236989 4.712 3.863 1.032 0.2810 -0.0781 -0.2391 42309TIP3 H136990 4.642 3.874 1.096 -0.6224 -0.9388 -1.0505 42309TIP3 H236991 4.715 3.946 0.985 0.4477 0.2933 0.4118 42310TIP3 OH236992 0.685 8.959 19.022 -0.1699 -0.1224 -0.1961 42310TIP3 H136993 0.592 8.944 19.003 0.4283 -2.7248 -1.6000 42310TIP3 H236994 0.727 8.958 18.936 1.1787 1.1214 0.4126 42311TIP3 OH236995 2.994 5.952 22.065 -0.5407 -0.0796 -0.4180 42311TIP3 H136996 3.010 5.975 22.156 2.7429 -0.1154 -0.8718 42311TIP3 H236997 2.933 6.019 22.034 -1.4458 0.1384 1.6522 42312TIP3 OH236998 7.985 8.221 22.322 0.0075 -0.0783 -0.5735 42312TIP3 H136999 8.061 8.163 22.318 0.7908 0.8953 0.1260 42312TIP3 H237000 7.926 8.179 22.384 0.6645 -0.0301 0.0911 42313TIP3 OH237001 3.012 10.864 18.266 0.4608 -0.2459 0.1372 42313TIP3 H137002 2.950 10.827 18.204 1.5666 -1.9420 -0.0151 42313TIP3 H237003 2.977 10.951 18.286 -0.1867 0.1711 -2.4817 42314TIP3 OH237004 1.585 4.286 1.187 -0.5403 -0.2395 0.4976 42314TIP3 H137005 1.622 4.364 1.145 -0.4379 -0.1213 0.8051 42314TIP3 H237006 1.514 4.259 1.129 -0.0365 -0.4150 -0.0595 42315TIP3 OH237007 2.714 5.889 21.316 0.2852 -0.5815 -0.4944 42315TIP3 H137008 2.800 5.848 21.309 0.1091 -0.8471 -1.1912 42315TIP3 H237009 2.652 5.820 21.293 -0.0419 -0.0513 -1.2511 42316TIP3 OH237010 1.210 9.703 0.673 0.2054 0.2090 -0.0785 42316TIP3 H137011 1.236 9.646 0.745 2.6203 0.7873 -0.4087 42316TIP3 H237012 1.201 9.644 0.598 1.3592 0.0783 -0.1204 42317TIP3 OH237013 8.430 8.506 2.273 -0.2189 0.2598 -0.0259 42317TIP3 H137014 8.391 8.426 2.307 -0.0264 0.4091 0.5680 42317TIP3 H237015 8.483 8.478 2.199 0.8311 -0.3529 0.9261 42318TIP3 OH237016 5.270 3.817 21.839 -0.3481 -0.3358 -0.4630 42318TIP3 H137017 5.304 3.807 21.928 -0.6096 0.1175 -0.3100 42318TIP3 H237018 5.182 3.852 21.850 -1.0396 -1.8747 -0.8509 42319TIP3 OH237019 0.801 10.721 0.324 -0.2306 -0.8512 0.0479 42319TIP3 H137020 0.727 10.667 0.296 0.1585 -1.9145 0.9739 42319TIP3 H237021 0.873 10.658 0.335 1.0984 0.2685 -1.7016 42320TIP3 OH237022 8.741 5.459 19.759 -0.7923 -0.2446 -0.3124 42320TIP3 H137023 8.701 5.546 19.751 -0.7157 -0.1194 0.5906 42320TIP3 H237024 8.830 5.476 19.789 -0.8410 -0.6397 0.0710 42321TIP3 OH237025 6.426 4.334 19.742 0.1289 0.1699 0.5600 42321TIP3 H137026 6.443 4.301 19.830 0.3284 -0.1954 0.3855 42321TIP3 H237027 6.400 4.426 19.755 -1.4678 -0.3337 1.1382 42322TIP3 OH237028 5.283 3.234 19.673 0.1752 0.0751 0.0441 42322TIP3 H137029 5.231 3.171 19.723 1.2796 -1.6428 -0.8694 42322TIP3 H237030 5.263 3.319 19.713 -1.1004 -0.8785 1.5535 42323TIP3 OH237031 9.601 2.775 2.034 -0.1385 -0.3345 -0.3829 42323TIP3 H137032 9.643 2.689 2.024 -1.3977 -0.9300 -0.6621 42323TIP3 H237033 9.671 2.831 2.068 0.9886 -1.2024 -1.1800 42324TIP3 OH237034 3.646 2.236 19.095 -0.3352 -0.0636 0.1251 42324TIP3 H137035 3.698 2.185 19.033 -0.5635 -0.8826 0.6013 42324TIP3 H237036 3.680 2.211 19.181 -1.0684 -0.0970 0.4052 42325TIP3 OH237037 7.547 1.426 1.744 0.7851 -0.0479 -0.5589 42325TIP3 H137038 7.632 1.408 1.704 1.4809 0.5467 0.6231 42325TIP3 H237039 7.535 1.355 1.807 0.8061 0.3585 -0.0986 42326TIP3 OH237040 7.333 11.054 1.847 -0.4641 0.2801 -0.0589 42326TIP3 H137041 7.281 11.129 1.819 2.0887 1.1418 -2.9754 42326TIP3 H237042 7.420 11.090 1.864 0.9258 -2.0153 -1.8537 42327TIP3 OH237043 6.690 2.725 20.051 -0.4494 0.7139 0.1859 42327TIP3 H137044 6.681 2.769 19.966 1.4424 -0.2621 -0.5751 42327TIP3 H237045 6.600 2.718 20.084 -1.4231 -0.1583 -2.4138 42328TIP3 OH237046 8.568 0.870 1.756 0.0333 0.4900 0.4656 42328TIP3 H137047 8.596 0.905 1.840 -1.4009 0.8338 0.8406 42328TIP3 H237048 8.644 0.878 1.699 1.4615 -0.9849 2.0623 42329TIP3 OH237049 8.413 11.036 0.837 -0.6784 -0.9390 0.1599 42329TIP3 H137050 8.406 10.947 0.872 0.1651 -1.3906 -0.7853 42329TIP3 H237051 8.344 11.042 0.771 0.0636 -1.3140 -0.6526 42330TIP3 OH237052 7.226 9.060 19.784 -0.6181 0.7010 0.1873 42330TIP3 H137053 7.306 9.009 19.775 -1.6028 -1.0282 0.7127 42330TIP3 H237054 7.254 9.151 19.772 1.2893 0.1006 -0.2942 42331TIP3 OH237055 3.424 7.610 21.579 -0.7349 0.0406 0.4030 42331TIP3 H137056 3.473 7.544 21.531 -0.5609 0.7803 -0.4579 42331TIP3 H237057 3.335 7.604 21.545 -0.8515 -0.1339 0.7323 42332TIP3 OH237058 5.647 1.417 19.563 -0.6261 0.6156 0.6497 42332TIP3 H137059 5.655 1.398 19.656 -2.6863 -2.1750 0.4077 42332TIP3 H237060 5.616 1.507 19.559 1.7289 1.6018 2.4714 42333TIP3 OH237061 9.242 0.446 20.444 -0.1691 -0.1722 -0.4355 42333TIP3 H137062 9.217 0.520 20.389 -1.3563 -0.4235 -0.2524 42333TIP3 H237063 9.238 0.370 20.386 -0.8865 -0.3600 -0.1492 42334TIP3 OH237064 5.533 9.244 22.212 0.1040 -0.1483 -0.5904 42334TIP3 H137065 5.557 9.163 22.167 0.2299 -0.0402 -0.7175 42334TIP3 H237066 5.610 9.300 22.205 -0.4093 0.4585 -1.5964 42335TIP3 OH237067 3.076 3.721 21.905 0.3398 0.0822 0.3391 42335TIP3 H137068 3.023 3.801 21.902 -0.8308 -0.6954 -0.3666 42335TIP3 H237069 3.166 3.753 21.915 -0.0301 1.5128 -0.6204 42336TIP3 OH237070 3.252 10.945 18.359 -0.4319 -0.4532 -0.9185 42336TIP3 H137071 3.289 10.998 18.287 -2.5135 1.4865 -0.6866 42336TIP3 H237072 3.179 10.898 18.318 -2.0332 1.1468 -0.0516 42337TIP3 OH237073 6.008 9.422 20.532 -0.2863 -0.1308 0.1021 42337TIP3 H137074 6.074 9.421 20.601 1.5440 0.9167 -1.5110 42337TIP3 H237075 6.004 9.331 20.501 -0.9094 -0.5449 1.3434 42338TIP3 OH237076 3.301 9.480 19.364 0.6678 -0.0743 0.2626 42338TIP3 H137077 3.221 9.528 19.385 1.2282 -0.1868 3.0702 42338TIP3 H237078 3.352 9.540 19.310 0.0849 1.3425 1.2195 42339TIP3 OH237079 2.472 11.615 2.403 -0.6496 0.6436 -0.2196 42339TIP3 H137080 2.407 11.577 2.345 -2.0523 1.7757 0.5397 42339TIP3 H237081 2.537 11.546 2.416 -1.2202 -0.2027 -1.7222 42340TIP3 OH237082 8.920 6.858 1.565 -0.1496 0.3487 -0.1126 42340TIP3 H137083 8.955 6.776 1.599 0.9225 0.6422 -0.4630 42340TIP3 H237084 8.871 6.896 1.638 1.7841 0.7910 1.0232 42341TIP3 OH237085 9.637 7.366 1.016 -0.5054 -0.5916 -0.2087 42341TIP3 H137086 9.565 7.424 1.042 1.1661 0.9849 1.1937 42341TIP3 H237087 9.640 7.301 1.086 0.5080 0.3898 0.6886 42342TIP3 OH237088 6.535 1.413 0.449 -0.0959 0.3548 0.0048 42342TIP3 H137089 6.457 1.441 0.401 -0.7490 -0.2777 0.6619 42342TIP3 H237090 6.584 1.494 0.465 0.0266 0.5999 -1.5062 42343TIP3 OH237091 4.117 4.034 21.641 -0.2011 0.5601 0.3237 42343TIP3 H137092 4.061 3.980 21.696 0.2624 -0.3061 -0.0262 42343TIP3 H237093 4.119 3.989 21.557 -0.3863 1.5251 -0.2111 42344TIP3 OH237094 8.740 6.244 19.955 -0.2215 -1.0442 -0.2158 42344TIP3 H137095 8.724 6.279 19.867 -0.0484 -0.7460 -0.1287 42344TIP3 H237096 8.833 6.223 19.956 -0.1971 -0.9262 -0.0582 42345TIP3 OH237097 2.044 11.242 1.996 0.8906 -0.3320 0.1508 42345TIP3 H137098 2.091 11.292 1.929 0.4166 0.4702 0.3966 42345TIP3 H237099 1.997 11.174 1.946 1.6541 -0.6274 -0.1736 42346TIP3 OH237100 4.580 5.833 19.679 -0.9328 0.6466 0.0256 42346TIP3 H137101 4.595 5.922 19.711 -0.5715 0.9286 -0.8988 42346TIP3 H237102 4.666 5.804 19.649 -1.0608 -0.0021 0.2791 42347TIP3 OH237103 3.623 0.851 2.585 -0.0164 -0.2016 -0.8277 42347TIP3 H137104 3.567 0.838 2.661 0.9979 -0.1144 -0.0347 42347TIP3 H237105 3.708 0.877 2.622 0.6419 -0.6487 -1.9657 42348TIP3 OH237106 9.694 1.870 0.223 0.0175 0.0750 -0.3508 42348TIP3 H137107 9.731 1.783 0.208 1.0897 0.5393 -0.4779 42348TIP3 H237108 9.637 1.858 0.300 0.1664 -0.7305 -0.3537 42349TIP3 OH237109 6.975 8.298 3.248 0.2393 -0.5365 0.2938 42349TIP3 H137110 6.975 8.276 3.155 0.9663 -0.4459 0.2666 42349TIP3 H237111 6.970 8.393 3.251 -0.1944 -0.5599 0.3569 42350TIP3 OH237112 1.455 11.228 2.595 -0.3240 0.1177 0.5507 42350TIP3 H137113 1.446 11.321 2.615 1.0333 0.5403 -0.7208 42350TIP3 H237114 1.548 11.209 2.605 -0.3123 -0.7090 -0.8090 42351TIP3 OH237115 0.289 8.097 22.089 -0.3025 0.2289 -0.0972 42351TIP3 H137116 0.215 8.134 22.041 0.1071 0.3558 -0.6258 42351TIP3 H237117 0.287 8.142 22.174 -1.4061 -0.4529 0.2622 42352TIP3 OH237118 3.784 0.179 21.259 -0.2871 -0.1197 0.2476 42352TIP3 H137119 3.813 0.185 21.350 -0.5894 0.1824 0.3242 42352TIP3 H237120 3.762 0.086 21.248 0.0856 -0.2263 0.3772 42353TIP3 OH237121 0.627 8.752 21.091 -0.3521 -0.1015 0.2067 42353TIP3 H137122 0.579 8.775 21.171 2.4104 -0.9346 2.2721 42353TIP3 H237123 0.596 8.665 21.068 -1.2553 0.1915 0.2977 42354TIP3 OH237124 3.353 6.004 20.723 -0.0979 -0.0395 0.3010 42354TIP3 H137125 3.361 6.038 20.634 -0.0180 -0.9195 -0.0424 42354TIP3 H237126 3.387 6.074 20.779 1.1293 0.0007 -0.4589 42355TIP3 OH237127 10.917 8.488 2.357 0.0299 -0.2290 0.2386 42355TIP3 H137128 10.966 8.406 2.351 0.9580 0.3636 -0.4608 42355TIP3 H237129 10.859 8.487 2.281 1.8148 0.8719 -1.1988 42356TIP3 OH237130 0.826 2.000 21.186 -0.1242 -0.0655 0.6277 42356TIP3 H137131 0.804 1.918 21.231 0.0175 0.0841 0.9793 42356TIP3 H237132 0.847 1.974 21.097 0.5171 -0.4939 0.8940 42357TIP3 OH237133 5.173 8.570 21.876 -0.1962 -0.4600 -0.7433 42357TIP3 H137134 5.209 8.487 21.845 2.5717 -0.3099 1.6950 42357TIP3 H237135 5.135 8.549 21.961 -1.4878 0.4254 -1.0585 42358TIP3 OH237136 7.390 3.747 1.247 -0.4374 -0.1817 -0.3749 42358TIP3 H137137 7.383 3.654 1.268 -0.5893 0.0421 0.6014 42358TIP3 H237138 7.334 3.791 1.312 -1.7687 0.4703 -1.8953 42359TIP3 OH237139 10.187 3.858 8.484 -0.5297 -0.1385 0.9055 42359TIP3 H137140 10.160 3.839 8.574 -1.1260 0.2082 0.8072 42359TIP3 H237141 10.271 3.902 8.493 0.5767 -2.1835 1.1758 42360TIP3 OH237142 4.548 3.082 21.513 -0.3831 -0.0312 -0.0089 42360TIP3 H137143 4.472 3.138 21.500 -1.4059 -1.3948 -0.1130 42360TIP3 H237144 4.519 2.995 21.486 0.7326 -0.8914 1.4196 42361TIP3 OH237145 7.127 8.442 1.665 0.5297 0.6027 0.1199 42361TIP3 H137146 7.140 8.408 1.754 1.6489 1.7909 0.4432 42361TIP3 H237147 7.063 8.513 1.675 -0.4929 -0.2322 -0.2839 42362TIP3 OH237148 5.534 4.761 19.257 -0.1884 -0.2785 -0.4974 42362TIP3 H137149 5.595 4.756 19.330 -0.4937 1.8809 -0.0305 42362TIP3 H237150 5.585 4.800 19.186 -0.4900 -0.3212 -0.7392 42363TIP3 OH237151 5.689 4.279 20.689 0.4756 0.0248 0.1320 42363TIP3 H137152 5.774 4.323 20.684 0.0460 0.8656 -0.0314 42363TIP3 H237153 5.637 4.321 20.620 -0.1415 -0.3166 0.3873 42364TIP3 OH237154 1.811 9.362 21.059 0.2333 -0.1069 -0.1478 42364TIP3 H137155 1.854 9.279 21.036 2.3081 1.0979 -0.8593 42364TIP3 H237156 1.872 9.404 21.120 -0.7471 0.9445 0.1196 42365TIP3 OH237157 0.067 0.855 8.339 0.2228 -0.1805 -0.1590 42365TIP3 H137158 0.062 0.782 8.278 -0.7959 -1.4311 1.3301 42365TIP3 H237159 -0.024 0.872 8.363 0.5155 1.0240 0.1540 42366TIP3 OH237160 5.480 5.031 0.739 0.4954 0.4509 0.6755 42366TIP3 H137161 5.526 4.995 0.815 -0.5889 0.4341 1.3453 42366TIP3 H237162 5.391 4.997 0.747 0.4016 0.3207 -0.7059 42367TIP3 OH237163 10.202 0.306 21.025 0.1959 -0.2642 -0.2162 42367TIP3 H137164 10.153 0.374 20.978 1.0269 1.3125 1.1130 42367TIP3 H237165 10.294 0.332 21.017 0.3814 0.0968 2.2521 42368TIP3 OH237166 6.322 4.226 0.495 0.0607 0.0985 0.0598 42368TIP3 H137167 6.417 4.236 0.497 0.0998 0.2448 -1.2309 42368TIP3 H237168 6.288 4.316 0.493 -0.0609 0.0495 -0.2601 42369TIP3 OH237169 8.910 9.030 20.089 -0.4264 0.1574 -0.0022 42369TIP3 H137170 8.924 9.104 20.148 0.7641 0.0306 -0.0906 42369TIP3 H237171 8.964 9.050 20.012 0.3245 -1.0272 0.1872 42370TIP3 OH237172 6.588 9.779 1.139 0.1478 0.0379 0.2997 42370TIP3 H137173 6.637 9.853 1.174 -0.9220 0.1424 1.6241 42370TIP3 H237174 6.534 9.816 1.070 1.6768 -0.0353 -1.0108 42371TIP3 OH237175 10.718 6.554 21.512 0.0703 -0.2359 0.3931 42371TIP3 H137176 10.740 6.609 21.588 -1.4203 0.2159 0.5264 42371TIP3 H237177 10.680 6.615 21.449 -0.0739 -0.8467 -0.1137 42372TIP3 OH237178 1.678 2.507 0.061 -0.2583 0.0368 -0.1047 42372TIP3 H137179 1.770 2.527 0.044 -0.2654 0.5938 0.4954 42372TIP3 H237180 1.630 2.565 0.001 -0.2339 0.5080 0.3193 42373TIP3 OH237181 10.576 0.629 1.826 -0.4718 0.0221 0.3556 42373TIP3 H137182 10.602 0.603 1.737 -1.5324 1.1554 -0.3249 42373TIP3 H237183 10.504 0.570 1.848 -0.0158 -0.4538 0.5986 42374TIP3 OH237184 10.960 6.749 21.192 0.1358 -0.1183 -0.2163 42374TIP3 H137185 10.991 6.700 21.268 -4.1691 -0.1317 1.8677 42374TIP3 H237186 10.912 6.684 21.140 -0.6730 0.6997 -0.5256 42375TIP3 OH237187 10.534 9.267 6.917 0.1198 0.3130 -1.1938 42375TIP3 H137188 10.523 9.183 6.872 -0.9225 -0.5543 0.5977 42375TIP3 H237189 10.457 9.318 6.891 -0.4511 -0.1650 -0.4646 42376TIP3 OH237190 8.538 9.296 3.332 -0.3436 -0.9628 0.0481 42376TIP3 H137191 8.570 9.216 3.373 0.5281 -0.1760 0.9301 42376TIP3 H237192 8.451 9.272 3.299 -0.7409 -1.8475 1.6416 42377TIP3 OH237193 0.318 2.421 18.621 -0.1763 0.0549 -0.4696 42377TIP3 H137194 0.270 2.500 18.647 2.5043 1.1993 1.6066 42377TIP3 H237195 0.321 2.368 18.700 -0.3794 -1.2717 -1.3330 42378TIP3 OH237196 3.222 2.928 19.700 -0.0957 -0.2388 0.6466 42378TIP3 H137197 3.243 2.889 19.615 -1.5163 0.3593 -0.0245 42378TIP3 H237198 3.174 3.008 19.677 -0.9747 -0.3506 2.0130 42379TIP3 OH237199 8.267 4.393 20.936 -0.0366 0.1699 -0.1227 42379TIP3 H137200 8.335 4.388 20.868 0.6901 -0.6751 0.6405 42379TIP3 H237201 8.307 4.354 21.013 -1.3237 -0.1578 0.4129 42380TIP3 OH237202 10.128 11.301 20.974 0.3292 0.3276 -0.0919 42380TIP3 H137203 10.103 11.387 20.941 0.2253 0.4526 0.3042 42380TIP3 H237204 10.199 11.320 21.036 1.1495 0.0172 -0.9211 42381TIP3 OH237205 3.897 9.690 20.624 -0.0455 -0.1545 0.5233 42381TIP3 H137206 3.823 9.671 20.565 1.2561 -0.0954 -1.2203 42381TIP3 H237207 3.882 9.634 20.700 -1.6049 -0.5228 -0.0100 42382TIP3 OH237208 6.454 9.080 2.739 -0.2794 -0.2879 -0.4774 42382TIP3 H137209 6.450 9.175 2.753 -0.8317 -0.4106 0.2403 42382TIP3 H237210 6.548 9.060 2.740 -0.1028 0.3944 -1.7070 42383TIP3 OH237211 8.175 8.521 20.029 0.8359 0.3962 -0.2286 42383TIP3 H137212 8.244 8.503 19.965 1.1528 1.2047 -0.1229 42383TIP3 H237213 8.171 8.616 20.034 1.1158 0.3610 1.2521 42384TIP3 OH237214 5.855 2.493 21.429 0.0170 -0.0398 -0.3099 42384TIP3 H137215 5.860 2.550 21.353 -0.0413 0.4444 0.0442 42384TIP3 H237216 5.766 2.503 21.461 1.0861 3.0795 2.3015 42385TIP3 OH237217 1.940 2.960 22.165 0.2393 0.3193 -0.3201 42385TIP3 H137218 1.913 2.899 22.234 0.2299 0.1661 -0.4574 42385TIP3 H237219 2.005 2.911 22.114 0.9628 0.7682 0.1519 42386TIP3 OH237220 6.407 0.401 0.893 -0.2252 -0.2652 -0.1938 42386TIP3 H137221 6.379 0.464 0.827 2.5030 1.4612 0.1644 42386TIP3 H237222 6.344 0.411 0.964 -1.0645 0.4842 -1.0158 42387TIP3 OH237223 5.850 9.010 21.619 -0.3708 0.0730 -0.3628 42387TIP3 H137224 5.789 8.953 21.665 0.1025 0.9472 1.4511 42387TIP3 H237225 5.810 9.097 21.623 0.7103 0.5694 0.4225 42388TIP3 OH237226 0.832 1.874 21.848 -0.0291 0.3893 0.3366 42388TIP3 H137227 0.926 1.861 21.834 0.1238 1.3653 0.3767 42388TIP3 H237228 0.792 1.790 21.824 0.9336 -0.3270 1.1539 42389TIP3 OH237229 6.340 2.166 20.972 -0.5478 -0.2350 -0.2423 42389TIP3 H137230 6.294 2.248 20.991 1.7145 1.4328 -1.4360 42389TIP3 H237231 6.391 2.184 20.893 -0.6031 -3.1073 -1.0623 42390TIP3 OH237232 5.210 3.085 1.937 0.2638 -0.1351 -0.5308 42390TIP3 H137233 5.155 3.156 1.903 2.8452 2.5953 0.4981 42390TIP3 H237234 5.231 3.032 1.860 -0.3387 1.2445 -1.6982 42391TIP3 OH237235 10.144 3.218 20.468 0.3610 0.2827 -0.0584 42391TIP3 H137236 10.184 3.138 20.501 1.6265 -0.3195 -2.7448 42391TIP3 H237237 10.195 3.240 20.390 -1.4550 2.3825 -0.7729 42392TIP3 OH237238 9.913 6.382 21.416 0.0129 -0.3805 0.2254 42392TIP3 H137239 9.929 6.451 21.352 -0.0619 -1.0970 -0.5882 42392TIP3 H237240 9.921 6.425 21.501 1.5906 0.2818 -0.2221 42393TIP3 OH237241 9.631 6.710 22.112 -0.5782 -0.0143 0.2916 42393TIP3 H137242 9.564 6.751 22.167 0.4421 -0.1805 1.7011 42393TIP3 H237243 9.697 6.679 22.173 -0.2234 -1.7737 -0.9193 42394TIP3 OH237244 11.127 0.377 2.175 -0.4349 0.4213 -0.1323 42394TIP3 H137245 11.147 0.386 2.082 0.2639 0.1235 -0.0169 42394TIP3 H237246 11.162 0.458 2.214 -0.4033 0.3811 -0.0779 42395TIP3 OH237247 3.249 0.783 0.460 0.4951 0.1634 0.9595 42395TIP3 H137248 3.275 0.872 0.439 1.1142 0.0376 1.1735 42395TIP3 H237249 3.215 0.788 0.549 1.6031 -0.0109 1.4047 42396TIP3 OH237250 2.657 9.327 2.968 0.2094 -0.3655 0.0908 42396TIP3 H137251 2.622 9.239 2.982 1.1925 -0.5364 1.7116 42396TIP3 H237252 2.655 9.368 3.054 0.9583 0.7503 -0.3948 42397TIP3 OH237253 2.982 10.513 19.922 -0.3246 -0.4581 -0.1246 42397TIP3 H137254 3.044 10.513 19.995 -0.7066 0.1475 0.2050 42397TIP3 H237255 3.031 10.552 19.850 -0.5418 0.7259 0.3428 42398TIP3 OH237256 3.539 10.103 1.088 -0.0146 -0.4911 -0.1529 42398TIP3 H137257 3.568 10.016 1.060 -0.8176 -1.3193 1.4436 42398TIP3 H237258 3.451 10.089 1.122 -0.4982 1.1278 -0.6486 42399TIP3 OH237259 7.309 8.707 1.503 -0.2728 0.2123 0.2079 42399TIP3 H137260 7.267 8.763 1.568 0.8503 0.4504 0.7541 42399TIP3 H237261 7.371 8.764 1.458 -2.0251 0.4147 -2.0816 42400TIP3 OH237262 3.618 2.166 19.710 0.1477 0.0202 -0.2981 42400TIP3 H137263 3.550 2.178 19.777 -1.0584 -0.3320 -1.4299 42400TIP3 H237264 3.678 2.102 19.749 -1.3228 -1.3069 -0.0832 42401TIP3 OH237265 7.516 5.092 2.097 0.4401 -0.6570 -0.1402 42401TIP3 H137266 7.492 5.141 2.018 0.5916 -0.0646 0.1736 42401TIP3 H237267 7.433 5.066 2.135 0.3722 -2.3337 -1.3274 42402TIP3 OH237268 2.314 0.717 1.010 -0.5769 -0.2499 -0.1715 42402TIP3 H137269 2.361 0.653 0.957 0.1161 -1.3100 1.6217 42402TIP3 H237270 2.287 0.668 1.088 -0.4399 1.5040 1.0321 42403TIP3 OH237271 9.908 5.504 0.610 0.7143 0.3204 -0.0096 42403TIP3 H137272 9.976 5.441 0.587 1.0915 1.3209 -1.8361 42403TIP3 H237273 9.924 5.524 0.702 1.6130 -0.9656 0.1458 42404TIP3 OH237274 5.750 0.081 3.044 0.4870 -0.2093 -0.1432 42404TIP3 H137275 5.737 0.088 2.949 0.0692 -0.9461 -0.1489 42404TIP3 H237276 5.763 0.171 3.073 0.9547 -0.0034 -0.9439 42405TIP3 OH237277 11.544 9.503 18.783 -0.2103 0.0328 -0.3666 42405TIP3 H137278 11.510 9.514 18.694 -0.3835 0.0292 -0.3021 42405TIP3 H237279 11.468 9.518 18.839 0.3403 2.2611 -0.1170 42406TIP3 OH237280 3.149 7.982 0.403 -0.0565 0.0951 -0.6036 42406TIP3 H137281 3.063 7.978 0.361 -0.8360 -2.0145 1.0288 42406TIP3 H237282 3.144 8.059 0.460 -0.2867 0.8272 -1.5748 42407TIP3 OH237283 7.398 6.701 21.963 -0.2408 -0.4980 0.3330 42407TIP3 H137284 7.335 6.643 22.006 -0.5409 -0.8751 -0.5701 42407TIP3 H237285 7.352 6.784 21.954 0.5032 0.2032 2.4318 42408TIP3 OH237286 7.999 3.033 4.165 0.2527 0.2112 -0.3752 42408TIP3 H137287 8.066 3.094 4.133 -0.8550 1.4458 -0.4319 42408TIP3 H237288 8.044 2.980 4.230 1.7548 -0.2266 -1.6936 42409TIP3 OH237289 2.162 3.638 1.121 0.2889 1.1950 -0.0812 42409TIP3 H137290 2.204 3.561 1.160 1.0484 2.7103 2.2758 42409TIP3 H237291 2.233 3.681 1.072 0.4390 1.5623 0.4550 42410TIP3 OH237292 10.163 2.942 0.661 -0.0425 0.4214 0.7470 42410TIP3 H137293 10.078 2.986 0.656 -0.1760 0.0998 -0.0279 42410TIP3 H237294 10.211 2.990 0.728 -0.2407 1.6440 0.0574 42411TIP3 OH237295 3.389 3.550 22.345 0.2182 -0.5057 -0.6447 42411TIP3 H137296 3.374 3.561 22.252 -0.3626 -0.4537 -0.5471 42411TIP3 H237297 3.377 3.456 22.361 2.1210 -0.8409 -0.9269 42412TIP3 OH237298 2.711 10.703 0.221 0.0779 -0.4837 0.1691 42412TIP3 H137299 2.652 10.717 0.147 -0.5958 -0.9540 0.6076 42412TIP3 H237300 2.728 10.609 0.221 2.1778 -0.1657 -0.9491 42413TIP3 OH237301 5.791 6.689 0.689 0.0524 -0.2960 0.1091 42413TIP3 H137302 5.868 6.674 0.744 2.0777 0.1071 -2.3794 42413TIP3 H237303 5.770 6.782 0.703 0.8593 -0.0635 -0.1219 42414TIP3 OH237304 2.975 3.920 0.927 0.8195 0.2287 0.1720 42414TIP3 H137305 3.061 3.946 0.961 1.5119 -1.6946 0.0165 42414TIP3 H237306 2.995 3.872 0.846 -0.4144 -0.1092 0.0459 42415TIP3 OH237307 10.088 0.903 0.101 -0.3736 0.1481 0.9559 42415TIP3 H137308 10.135 0.819 0.102 0.0978 0.4037 2.3098 42415TIP3 H237309 10.080 0.924 0.008 -0.6270 -1.4584 0.5786 42416TIP3 OH237310 1.315 11.327 20.889 -0.0934 -0.0001 -0.1008 42416TIP3 H137311 1.396 11.291 20.925 2.1690 1.1083 -3.5569 42416TIP3 H237312 1.268 11.251 20.854 0.0078 -0.5297 0.8954 42417TIP3 OH237313 5.579 0.427 21.290 0.1695 -0.1940 -0.2403 42417TIP3 H137314 5.582 0.522 21.300 1.9629 -0.2562 0.2749 42417TIP3 H237315 5.502 0.410 21.236 -0.7833 1.4599 0.5512 42418TIP3 OH237316 3.710 8.765 21.739 0.1865 -0.3132 -0.0984 42418TIP3 H137317 3.747 8.796 21.656 0.3239 -0.8907 -0.2579 42418TIP3 H237318 3.756 8.816 21.806 1.2434 -0.9777 -0.2931 42419TIP3 OH237319 2.488 5.122 3.107 -0.6131 0.2427 -0.0358 42419TIP3 H137320 2.437 5.201 3.093 -2.0910 -0.6281 0.2839 42419TIP3 H237321 2.475 5.070 3.028 2.1126 1.1738 -1.2342 42420TIP3 OH237322 7.149 9.468 21.281 0.4471 0.3073 -1.0146 42420TIP3 H137323 7.220 9.407 21.261 1.9068 0.8862 1.8771 42420TIP3 H237324 7.078 9.412 21.313 0.8294 -0.0487 -0.7814 42421TIP3 OH237325 8.254 6.015 0.862 0.2482 0.1036 0.0483 42421TIP3 H137326 8.330 6.010 0.805 -0.4866 3.0392 -1.3889 42421TIP3 H237327 8.290 6.020 0.951 1.5974 -0.3467 -0.4575 42422TIP3 OH237328 2.662 2.100 1.730 0.0468 0.0856 -0.6213 42422TIP3 H137329 2.670 2.012 1.768 1.2873 -0.2086 -1.5153 42422TIP3 H237330 2.689 2.089 1.639 1.5350 1.6317 -0.4104 42423TIP3 OH237331 8.568 0.519 20.300 0.7430 -0.0509 0.5434 42423TIP3 H137332 8.575 0.457 20.227 -0.6859 0.9413 -0.4707 42423TIP3 H237333 8.486 0.497 20.343 -0.1352 1.5591 -0.2518 42424TIP3 OH237334 6.236 10.740 22.354 -0.4250 -0.1115 -0.3510 42424TIP3 H137335 6.242 10.697 22.268 -1.7401 -0.7908 -0.1317 42424TIP3 H237336 6.326 10.742 22.386 -0.1106 -1.2267 -1.0972 42425TIP3 OH237337 5.810 8.770 22.044 -0.1026 -0.5127 -0.0486 42425TIP3 H137338 5.751 8.844 22.051 0.2063 -0.4241 3.8555 42425TIP3 H237339 5.760 8.696 22.079 0.3317 -1.7190 -1.8294 42426TIP3 OH237340 6.161 10.780 1.352 0.1101 -0.4098 -0.2024 42426TIP3 H137341 6.093 10.738 1.300 0.9144 -1.9335 -0.0892 42426TIP3 H237342 6.178 10.718 1.423 0.3974 0.7468 0.7701 42427TIP3 OH237343 3.423 4.934 0.229 -0.0076 -0.0579 -0.7597 42427TIP3 H137344 3.387 4.859 0.276 -0.3815 0.2090 -0.6094 42427TIP3 H237345 3.419 5.006 0.292 0.3422 0.0905 -0.9034 42428TIP3 OH237346 6.407 8.407 3.400 -0.2317 0.2645 -0.5235 42428TIP3 H137347 6.503 8.401 3.394 -0.1950 -0.7201 0.6037 42428TIP3 H237348 6.376 8.346 3.333 -0.0219 -0.5286 0.0715 42429TIP3 OH237349 3.382 6.718 0.040 -0.4175 -0.0573 -0.1206 42429TIP3 H137350 3.341 6.653 0.097 0.0129 -0.2680 -0.0484 42429TIP3 H237351 3.309 6.753 -0.012 -0.5302 -1.3737 -0.9267 42430TIP3 OH237352 1.397 2.317 19.630 -0.2606 0.5710 -0.1842 42430TIP3 H137353 1.459 2.387 19.611 -0.5357 1.0130 0.5033 42430TIP3 H237354 1.336 2.354 19.694 0.0227 -0.5022 0.7585 42431TIP3 OH237355 8.819 2.407 2.177 -0.1701 0.1574 -0.2264 42431TIP3 H137356 8.758 2.446 2.114 -0.9728 -0.5037 0.1201 42431TIP3 H237357 8.854 2.482 2.226 -0.3480 0.5844 -0.7398 42432TIP3 OH237358 3.001 4.380 19.060 0.4847 -0.1191 -0.3243 42432TIP3 H137359 2.944 4.305 19.042 0.4193 -0.7482 2.1902 42432TIP3 H237360 2.951 4.435 19.121 2.0408 -0.0637 0.9800 42433TIP3 OH237361 1.018 8.761 21.443 -0.0056 0.4504 0.2654 42433TIP3 H137362 1.012 8.833 21.380 0.4991 -0.8722 -1.3905 42433TIP3 H237363 0.934 8.715 21.436 0.6164 -0.6161 -0.6747 42434TIP3 OH237364 6.919 10.603 19.958 0.3018 -0.0435 0.3447 42434TIP3 H137365 6.841 10.580 20.009 -1.2224 -0.3529 -1.9610 42434TIP3 H237366 6.976 10.646 20.021 -2.5829 2.1254 1.7475 42435TIP3 OH237367 7.835 9.782 1.406 -0.2880 0.2099 -0.1638 42435TIP3 H137368 7.838 9.863 1.458 -0.6675 -0.6785 1.2951 42435TIP3 H237369 7.752 9.741 1.430 -0.2840 -0.4247 -1.1868 42436TIP3 OH237370 2.983 6.088 1.769 0.4004 -0.2363 -0.4587 42436TIP3 H137371 3.000 6.180 1.789 -0.2292 -0.3247 0.5347 42436TIP3 H237372 3.001 6.081 1.676 0.7820 0.8205 -0.4854 42437TIP3 OH237373 5.388 3.823 19.965 -0.1766 -0.1486 -0.0138 42437TIP3 H137374 5.328 3.857 20.032 -0.0637 -1.3486 0.7155 42437TIP3 H237375 5.469 3.873 19.979 0.3768 -1.4644 1.8251 42438TIP3 OH237376 7.423 4.217 2.710 0.2981 0.4482 0.0642 42438TIP3 H137377 7.456 4.171 2.788 -0.7640 0.4801 0.5458 42438TIP3 H237378 7.459 4.167 2.636 1.8156 0.7692 0.5409 42439TIP3 OH237379 2.522 6.632 1.143 -0.6635 -0.1781 0.2157 42439TIP3 H137380 2.470 6.607 1.066 -0.3155 -0.5557 0.0958 42439TIP3 H237381 2.601 6.579 1.136 -1.1128 -1.0750 1.4326 42440TIP3 OH237382 2.845 9.701 0.650 0.2132 0.0861 -0.3924 42440TIP3 H137383 2.878 9.791 0.649 0.9313 -0.1580 -1.8626 42440TIP3 H237384 2.900 9.655 0.586 -0.4453 -1.2945 -0.0057 42441TIP3 OH237385 10.589 10.497 1.563 -0.1809 0.2544 0.0865 42441TIP3 H137386 10.562 10.551 1.489 0.1861 1.0927 0.5552 42441TIP3 H237387 10.565 10.548 1.640 -1.4712 -1.0500 0.5792 42442TIP3 OH237388 3.454 3.172 21.443 0.4829 -0.2014 -0.3316 42442TIP3 H137389 3.442 3.265 21.458 0.8405 -0.3637 1.1163 42442TIP3 H237390 3.411 3.155 21.359 -0.9416 0.9664 0.1293 42443TIP3 OH237391 7.883 2.555 21.294 -0.2351 0.0363 -0.0296 42443TIP3 H137392 7.976 2.563 21.313 -0.5843 1.9937 1.0726 42443TIP3 H237393 7.839 2.576 21.376 -1.6751 0.1976 -0.8009 42444TIP3 OH237394 7.742 1.162 1.163 -0.2864 0.0067 0.5228 42444TIP3 H137395 7.671 1.121 1.214 -1.8452 0.5849 -1.0807 42444TIP3 H237396 7.822 1.137 1.210 -1.5965 0.5091 3.2375 42445TIP3 OH237397 7.954 0.536 1.189 0.8728 0.2029 0.2971 42445TIP3 H137398 7.985 0.546 1.278 1.0644 -1.9903 0.5193 42445TIP3 H237399 7.859 0.522 1.197 0.3919 2.6496 -0.0951 42446TIP3 OH237400 9.311 11.399 22.352 0.0519 0.5091 -0.3227 42446TIP3 H137401 9.349 11.398 22.264 1.6818 0.1381 0.3559 42446TIP3 H237402 9.385 11.413 22.410 -1.3124 3.3454 0.8868 42447TIP3 OH237403 0.573 4.310 20.343 0.4428 0.2568 0.4344 42447TIP3 H137404 0.499 4.290 20.401 0.1417 -0.2182 -0.0958 42447TIP3 H237405 0.547 4.273 20.259 1.6452 -0.6653 0.4394 42448TIP3 OH237406 4.607 7.361 20.160 0.1415 -0.1662 0.8653 42448TIP3 H137407 4.681 7.312 20.196 0.0880 -0.2407 0.8744 42448TIP3 H237408 4.643 7.411 20.087 -0.3369 -2.3287 -0.9495 42449TIP3 OH237409 4.742 2.655 0.966 0.4637 0.1848 -0.1113 42449TIP3 H137410 4.762 2.587 0.902 -0.7142 0.8333 -1.2015 42449TIP3 H237411 4.655 2.686 0.942 0.2558 0.8949 1.4286 42450TIP3 OH237412 9.460 11.138 20.572 0.1932 -0.1128 -0.9293 42450TIP3 H137413 9.439 11.094 20.490 0.7729 -0.8776 -0.6763 42450TIP3 H237414 9.376 11.149 20.616 0.0546 -1.1008 -0.9323 42451TIP3 OH237415 3.397 10.116 21.201 0.2518 -0.6106 -0.7501 42451TIP3 H137416 3.337 10.043 21.184 0.1372 -0.4307 -1.1264 42451TIP3 H237417 3.387 10.133 21.295 0.8017 -1.5368 -0.5114 42452TIP3 OH237418 8.222 10.940 1.456 0.2973 -0.0848 -0.3378 42452TIP3 H137419 8.293 10.919 1.518 1.2632 2.7984 -0.2861 42452TIP3 H237420 8.257 10.916 1.371 0.1132 -1.4156 -0.0594 42453TIP3 OH237421 7.837 9.560 3.133 -0.1452 0.4475 -0.3981 42453TIP3 H137422 7.837 9.466 3.149 0.8616 0.3566 -0.8371 42453TIP3 H237423 7.892 9.571 3.055 0.7076 1.4863 0.3146 42454TIP3 OH237424 2.025 10.402 2.097 0.5234 0.0962 -0.5089 42454TIP3 H137425 2.001 10.492 2.077 -0.8950 -0.2816 -0.5769 42454TIP3 H237426 2.002 10.353 2.017 0.3432 -0.4816 -0.1074 42455TIP3 OH237427 4.142 -0.019 21.953 -0.3695 0.2795 -0.6161 42455TIP3 H137428 4.139 0.002 22.046 1.3208 1.3672 -0.7661 42455TIP3 H237429 4.166 0.063 21.911 3.3645 -1.0746 -1.5431 42456TIP3 OH237430 9.555 11.479 20.714 -0.3025 0.5698 0.0225 42456TIP3 H137431 9.525 11.569 20.701 1.7661 0.9214 -3.4039 42456TIP3 H237432 9.650 11.484 20.708 0.0192 -1.6109 2.0815 42457TIP3 OH237433 5.727 9.812 0.144 -0.5847 0.4571 0.3304 42457TIP3 H137434 5.649 9.849 0.103 -0.9712 -0.8195 -0.1455 42457TIP3 H237435 5.704 9.720 0.160 1.3897 -0.4007 -1.3799 42458TIP3 OH237436 7.005 10.802 21.739 0.0263 -0.2816 -0.3420 42458TIP3 H137437 7.093 10.838 21.739 0.2069 -0.7011 0.2174 42458TIP3 H237438 6.948 10.876 21.718 0.5058 -0.0044 -0.6631 42459TIP3 OH237439 6.441 0.287 20.193 -0.0356 -0.4115 -0.0242 42459TIP3 H137440 6.457 0.290 20.099 1.4098 -1.1227 0.1697 42459TIP3 H237441 6.346 0.281 20.201 -0.7704 4.7722 -1.2874 42460TIP3 OH237442 8.425 4.233 2.149 0.1660 -0.2938 0.4218 42460TIP3 H137443 8.492 4.289 2.190 -1.2129 0.4296 1.7923 42460TIP3 H237444 8.388 4.183 2.222 0.1377 -1.7204 -0.5239 42461TIP3 OH237445 0.836 0.695 3.164 0.4678 0.0379 0.3765 42461TIP3 H137446 0.833 0.775 3.217 0.1616 0.0608 0.3279 42461TIP3 H237447 0.881 0.631 3.219 -0.0007 0.0101 0.7337 42462TIP3 OH237448 9.927 6.249 1.719 -0.0999 0.3256 0.3080 42462TIP3 H137449 9.974 6.294 1.649 -0.1136 -1.3723 -0.8484 42462TIP3 H237450 9.950 6.157 1.708 -1.7880 -0.2459 1.2184 42463TIP3 OH237451 1.255 10.403 19.251 -0.0018 0.1015 0.2889 42463TIP3 H137452 1.331 10.400 19.308 -0.4292 0.6259 0.8972 42463TIP3 H237453 1.198 10.468 19.291 -0.1266 0.7882 -0.9519 42464TIP3 OH237454 11.433 4.389 19.858 -0.3920 0.4810 -0.8595 42464TIP3 H137455 11.369 4.430 19.801 -1.4037 -1.1151 -0.9643 42464TIP3 H237456 11.448 4.453 19.927 -1.6184 1.1733 -1.1930 42465TIP3 OH237457 4.293 0.878 1.591 0.0642 0.5130 -0.3150 42465TIP3 H137458 4.333 0.957 1.627 -1.3550 0.6811 0.9872 42465TIP3 H237459 4.338 0.864 1.508 0.9203 2.1989 -0.1754 42466TIP3 OH237460 8.119 3.585 21.942 0.7150 0.2406 -0.2770 42466TIP3 H137461 8.085 3.500 21.913 -1.7159 1.0886 -0.0750 42466TIP3 H237462 8.068 3.606 22.020 3.4824 0.4833 1.6213 42467TIP3 OH237463 1.471 3.029 18.103 -0.6576 0.5975 -0.3530 42467TIP3 H137464 1.414 2.952 18.099 -2.4014 1.7636 0.8040 42467TIP3 H237465 1.556 2.997 18.072 -1.4550 -1.6475 -0.4295 42468TIP3 OH237466 3.677 5.710 20.892 0.1926 -0.3382 0.0755 42468TIP3 H137467 3.691 5.780 20.956 3.3181 -0.5901 -0.1748 42468TIP3 H237468 3.590 5.727 20.856 -0.2079 1.8612 1.8739 42469TIP3 OH237469 6.731 11.183 22.252 -0.5137 0.1177 -0.0547 42469TIP3 H137470 6.679 11.236 22.192 -1.0212 0.4864 0.6949 42469TIP3 H237471 6.707 11.093 22.231 1.3914 0.0344 -2.3020 42470TIP3 OH237472 5.790 1.393 19.335 0.1669 0.4929 -0.2268 42470TIP3 H137473 5.878 1.417 19.364 0.1882 0.3638 -0.1873 42470TIP3 H237474 5.738 1.393 19.416 0.4133 -0.7328 -0.0522 42471TIP3 OH237475 6.039 10.304 2.356 -0.6416 -0.4828 -0.7942 42471TIP3 H137476 6.055 10.373 2.292 -2.7702 0.4124 -0.4596 42471TIP3 H237477 5.965 10.336 2.407 -0.7532 -2.3903 0.3300 42472TIP3 OH237478 5.930 1.913 2.816 -0.3791 -0.2490 -0.0463 42472TIP3 H137479 5.961 1.906 2.906 -1.3545 2.2002 0.5743 42472TIP3 H237480 5.883 1.831 2.800 -0.8412 -0.4259 1.9574 42473TIP3 OH237481 7.094 1.418 19.910 -0.4126 -0.0920 -0.3608 42473TIP3 H137482 7.149 1.476 19.857 1.2999 -0.8468 0.5038 42473TIP3 H237483 7.131 1.331 19.895 -0.4747 -0.4429 1.3480 42474TIP3 OH237484 9.070 2.991 20.839 -0.6087 0.9423 -0.0292 42474TIP3 H137485 9.002 2.930 20.867 -0.5736 0.9837 0.1505 42474TIP3 H237486 9.047 3.013 20.749 0.3759 -0.7104 -0.7252 42475TIP3 OH237487 3.694 5.844 19.843 -0.4716 -0.1327 -0.3290 42475TIP3 H137488 3.663 5.785 19.912 0.5772 0.4976 0.7207 42475TIP3 H237489 3.726 5.785 19.774 -0.7340 -0.7721 0.0809 42476TIP3 OH237490 4.843 1.292 19.505 -0.1009 -0.2936 -0.3464 42476TIP3 H137491 4.862 1.366 19.447 -2.5707 -0.0045 -0.8857 42476TIP3 H237492 4.772 1.245 19.462 0.0660 -1.8540 0.9836 42477TIP3 OH237493 2.001 11.088 21.575 -0.2695 -0.4237 0.9380 42477TIP3 H137494 2.031 11.003 21.606 -2.3497 -2.0159 -1.1043 42477TIP3 H237495 2.053 11.105 21.497 -1.2644 -0.9017 0.1370 42478TIP3 OH237496 1.594 2.960 22.081 -0.0553 0.5331 -0.3297 42478TIP3 H137497 1.643 2.882 22.106 -0.1280 0.3987 -0.6017 42478TIP3 H237498 1.547 2.985 22.161 -0.3806 0.0412 -0.3589 42479TIP3 OH237499 10.411 5.933 20.154 -0.1515 0.8511 -0.0062 42479TIP3 H137500 10.363 5.962 20.076 0.2932 2.6489 0.3460 42479TIP3 H237501 10.346 5.883 20.204 -0.3002 -0.8374 -1.7239 42480TIP3 OH237502 8.751 4.646 19.159 -0.2957 -0.3043 -0.7858 42480TIP3 H137503 8.693 4.595 19.216 -1.2934 0.6185 -0.9340 42480TIP3 H237504 8.758 4.595 19.079 -0.7197 -0.5390 -0.6724 42481TIP3 OH237505 7.293 1.609 2.695 0.1994 0.2583 0.8409 42481TIP3 H137506 7.338 1.602 2.611 -1.6432 1.8149 -0.3754 42481TIP3 H237507 7.243 1.528 2.701 -0.1955 0.4297 0.0666 42482TIP3 OH237508 9.562 8.054 21.810 0.1565 0.4695 -0.2579 42482TIP3 H137509 9.656 8.048 21.828 0.5351 1.7573 -1.6226 42482TIP3 H237510 9.523 8.071 21.896 1.0720 -0.8252 0.4420 42483TIP3 OH237511 4.016 7.231 0.145 0.3636 -0.9987 0.3486 42483TIP3 H137512 4.063 7.236 0.061 1.1542 0.0076 0.8276 42483TIP3 H237513 3.997 7.322 0.167 -0.0139 -1.2675 1.1663 42484TIP3 OH237514 7.765 10.935 0.320 0.3707 0.1753 -0.1161 42484TIP3 H137515 7.859 10.917 0.330 0.2783 0.4700 1.4126 42484TIP3 H237516 7.732 10.940 0.409 -0.8863 1.2679 -0.6182 42485TIP3 OH237517 8.361 11.224 19.786 0.2115 0.1637 -0.3072 42485TIP3 H137518 8.349 11.136 19.750 2.0824 -0.9365 1.5601 42485TIP3 H237519 8.452 11.247 19.766 -0.1379 1.5422 -0.4392 42486TIP3 OH237520 0.263 5.341 20.030 0.3115 0.6046 -0.7838 42486TIP3 H137521 0.249 5.258 19.985 0.0149 0.0126 0.3635 42486TIP3 H237522 0.248 5.322 20.122 0.3932 1.9033 -0.4725 42487TIP3 OH237523 6.630 5.593 20.595 -0.0748 0.2827 0.0336 42487TIP3 H137524 6.643 5.549 20.679 -0.9468 -0.2571 -0.1036 42487TIP3 H237525 6.707 5.649 20.586 0.2147 0.0733 1.0155 42488TIP3 OH237526 2.483 0.670 19.395 0.3414 -0.7938 0.3453 42488TIP3 H137527 2.563 0.688 19.444 1.0562 -1.4292 -0.5623 42488TIP3 H237528 2.447 0.591 19.436 -0.0966 -0.2297 1.0696 42489TIP3 OH237529 1.690 6.465 21.096 0.2638 -0.3665 -0.3672 42489TIP3 H137530 1.750 6.447 21.169 2.9151 1.7264 -1.8494 42489TIP3 H237531 1.606 6.484 21.138 0.9473 -1.9707 1.9224 42490TIP3 OH237532 9.408 11.068 22.479 0.1425 -0.0411 0.5054 42490TIP3 H137533 9.313 11.083 22.475 0.4041 1.5226 -0.7693 42490TIP3 H237534 9.417 10.973 22.492 -1.5817 -0.1042 1.5560 42491TIP3 OH237535 1.968 4.062 21.375 -0.3030 0.2170 -0.6820 42491TIP3 H137536 1.929 4.098 21.455 -0.8845 -1.9973 0.0922 42491TIP3 H237537 1.894 4.050 21.316 -0.2534 -0.5383 -0.5937 42492TIP3 OH237538 4.398 7.687 20.197 0.0353 -0.0069 -0.0913 42492TIP3 H137539 4.466 7.695 20.263 -0.8593 1.7248 0.6759 42492TIP3 H237540 4.358 7.774 20.192 -3.9520 -1.4821 1.5038 42493TIP3 OH237541 3.600 7.597 0.833 -0.4551 0.0804 0.6709 42493TIP3 H137542 3.546 7.557 0.765 0.5262 -0.1320 -0.0025 42493TIP3 H237543 3.672 7.639 0.785 -0.0390 0.3772 1.5397 42494TIP3 OH237544 7.961 5.220 2.462 -0.2602 0.4443 -0.3582 42494TIP3 H137545 8.008 5.137 2.452 0.5788 1.1153 -2.8135 42494TIP3 H237546 7.883 5.210 2.408 -1.5024 0.3984 1.3655 42495TIP3 OH237547 3.635 7.301 1.471 -0.0977 -0.4405 0.0695 42495TIP3 H137548 3.666 7.355 1.398 -2.4360 0.5799 -0.2561 42495TIP3 H237549 3.704 7.235 1.483 1.5222 0.8843 -1.3869 42496TIP3 OH237550 7.094 6.759 1.098 0.2336 -0.3967 -0.3848 42496TIP3 H137551 7.190 6.756 1.100 0.2283 -0.9068 -0.8794 42496TIP3 H237552 7.070 6.715 1.017 -0.3617 1.1662 -1.0941 42497TIP3 OH237553 2.090 0.877 22.178 -0.4407 -0.0408 0.2322 42497TIP3 H137554 2.088 0.900 22.270 -3.0897 -1.1617 0.5284 42497TIP3 H237555 2.100 0.961 22.132 -1.7267 0.8210 1.4671 42498TIP3 OH237556 4.734 9.571 19.470 0.0434 -0.0408 0.1156 42498TIP3 H137557 4.770 9.483 19.468 0.8376 0.1925 1.9191 42498TIP3 H237558 4.805 9.626 19.504 -0.2309 1.4298 -1.4939 42499TIP3 OH237559 10.094 1.885 22.009 -0.3590 0.1671 0.1871 42499TIP3 H137560 10.181 1.902 21.974 0.0338 0.7518 1.3900 42499TIP3 H237561 10.038 1.952 21.969 0.1412 1.0173 0.9012 42500TIP3 OH237562 9.113 8.593 0.412 -0.2491 0.2702 -0.6223 42500TIP3 H137563 9.185 8.651 0.437 -0.5068 0.6851 -0.8184 42500TIP3 H237564 9.034 8.640 0.441 -0.5426 0.6262 -1.9221 42501TIP3 OH237565 9.715 5.118 19.284 -0.2300 0.2956 0.0429 42501TIP3 H137566 9.747 5.139 19.197 -1.4851 0.8158 -0.3006 42501TIP3 H237567 9.679 5.030 19.276 0.7811 -0.1663 0.3590 42502TIP3 OH237568 5.270 3.869 0.489 0.0963 -0.1099 -0.3562 42502TIP3 H137569 5.288 3.924 0.565 -0.8481 1.7514 -1.3872 42502TIP3 H237570 5.317 3.912 0.417 0.2121 -1.2930 -1.0063 42503TIP3 OH237571 11.171 5.837 1.906 0.3610 -0.2522 0.0926 42503TIP3 H137572 11.201 5.886 1.829 -2.0248 1.1852 -0.0317 42503TIP3 H237573 11.234 5.766 1.915 0.9397 -0.2834 -2.9979 42504TIP3 OH237574 1.502 2.318 0.261 -0.2213 -0.1974 -0.4963 42504TIP3 H137575 1.506 2.293 0.169 -1.4656 3.5866 -1.7684 42504TIP3 H237576 1.593 2.329 0.287 0.2048 -2.4980 -0.8123 42505TIP3 OH237577 6.002 3.225 21.829 -0.2870 -0.3944 -0.1026 42505TIP3 H137578 5.914 3.189 21.836 -0.4421 0.2809 2.2976 42505TIP3 H237579 6.001 3.303 21.884 2.0920 -0.9620 0.9070 42506TIP3 OH237580 4.211 1.532 0.346 -0.3844 -0.8106 0.4945 42506TIP3 H137581 4.202 1.624 0.371 -1.2534 -0.7008 -0.1859 42506TIP3 H237582 4.264 1.494 0.416 -0.4689 0.0860 1.0688 42507TIP3 OH237583 7.418 9.576 1.600 0.1283 0.2012 -0.5053 42507TIP3 H137584 7.370 9.576 1.683 1.1320 -1.5318 0.1289 42507TIP3 H237585 7.351 9.588 1.533 -0.8581 0.3627 0.4793 42508TIP3 OH237586 10.937 11.436 2.669 -0.7314 0.6455 -0.5005 42508TIP3 H137587 11.027 11.458 2.693 -0.8750 -0.0599 0.7286 42508TIP3 H237588 10.888 11.516 2.686 -0.6128 0.5350 0.4169 42509TIP3 OH237589 9.684 1.337 0.170 0.0906 -0.4308 -0.3441 42509TIP3 H137590 9.711 1.346 0.079 -0.5806 0.5845 -0.4611 42509TIP3 H237591 9.613 1.273 0.167 -0.8444 0.5952 -0.7444 42510TIP3 OH237592 6.708 4.912 0.530 0.0267 0.2782 -0.1626 42510TIP3 H137593 6.679 4.854 0.460 -0.0468 -0.3705 0.3915 42510TIP3 H237594 6.650 4.890 0.604 1.6706 -0.8092 0.8733 42511TIP3 OH237595 1.925 3.983 21.845 0.3061 0.1184 0.1493 42511TIP3 H137596 1.954 3.980 21.936 -0.1460 0.9374 0.3361 42511TIP3 H237597 1.863 3.910 21.838 1.0703 -0.5556 0.2192 42512TIP3 OH237598 1.594 4.902 22.059 0.0988 0.4874 -0.9254 42512TIP3 H137599 1.575 4.980 22.006 0.0558 -0.3868 -2.2223 42512TIP3 H237600 1.660 4.932 22.122 -0.7147 1.8433 -0.6745 42513TIP3 OH237601 5.164 8.163 0.022 -0.2272 -0.0754 0.1982 42513TIP3 H137602 5.120 8.174 0.107 1.6718 1.3475 1.0606 42513TIP3 H237603 5.253 8.194 0.037 0.4792 -0.8461 -2.0550 42514TIP3 OH237604 11.031 3.088 1.956 -0.4717 -0.1689 0.6243 42514TIP3 H137605 11.030 2.993 1.969 -1.8390 0.0130 2.0260 42514TIP3 H237606 11.094 3.101 1.885 -0.4745 -2.1409 0.2000 42515TIP3 OH237607 0.029 3.243 19.176 0.1867 0.3463 0.6862 42515TIP3 H137608 -0.042 3.199 19.130 0.2187 1.1213 -0.1378 42515TIP3 H237609 0.030 3.203 19.263 -2.1775 1.2654 1.2190 42516TIP3 OH237610 3.527 3.112 20.611 1.1193 0.6700 0.2840 42516TIP3 H137611 3.622 3.120 20.609 1.5664 -2.7803 0.6675 42516TIP3 H237612 3.512 3.024 20.647 -2.1788 0.5621 -1.0503 42517TIP3 OH237613 5.487 0.744 19.341 0.1875 -0.1179 0.3050 42517TIP3 H137614 5.419 0.733 19.273 0.6618 0.4419 -0.2676 42517TIP3 H237615 5.545 0.669 19.328 -0.3277 -0.6190 0.8212 42518TIP3 OH237616 4.755 7.131 21.325 0.2765 -0.2586 0.3744 42518TIP3 H137617 4.766 7.091 21.238 -0.6109 0.6610 -0.1833 42518TIP3 H237618 4.727 7.058 21.381 0.2832 -0.7490 -0.2443 42519TIP3 OH237619 3.189 10.892 0.972 -0.7097 -0.2007 0.0502 42519TIP3 H137620 3.108 10.912 0.924 -0.6291 0.3521 0.1363 42519TIP3 H237621 3.257 10.941 0.925 -0.5399 -0.1116 0.3897 42520TIP3 OH237622 3.292 3.787 0.647 0.1827 -0.0890 -0.0475 42520TIP3 H137623 3.323 3.701 0.618 -0.0189 0.0151 -0.5897 42520TIP3 H237624 3.288 3.839 0.567 2.1721 1.0431 0.5450 42521TIP3 OH237625 0.301 5.023 19.550 0.0470 0.8766 0.2488 42521TIP3 H137626 0.282 5.107 19.592 -2.1828 -0.1231 1.3909 42521TIP3 H237627 0.325 4.965 19.622 -1.1278 -0.1504 -0.1463 42522TIP3 OH237628 5.949 1.357 2.021 0.3714 -0.0362 -0.0858 42522TIP3 H137629 5.886 1.286 2.009 -0.7401 1.1664 -1.9208 42522TIP3 H237630 5.927 1.421 1.953 1.1752 2.1681 1.5732 42523TIP3 OH237631 2.075 4.292 0.928 -0.6416 0.0131 -0.0450 42523TIP3 H137632 2.044 4.225 0.867 0.3885 0.5826 -1.2295 42523TIP3 H237633 2.011 4.290 1.000 -1.8104 -0.7752 -1.0582 42524TIP3 OH237634 11.019 11.102 21.912 -0.1367 -0.7110 0.4510 42524TIP3 H137635 11.064 11.177 21.951 0.4121 -1.2515 0.8715 42524TIP3 H237636 10.933 11.137 21.887 -0.2619 -0.1808 1.5504 42525TIP3 OH237637 11.537 0.548 21.806 1.2295 0.3259 0.8860 42525TIP3 H137638 11.624 0.508 21.805 1.5045 0.9144 0.6069 42525TIP3 H237639 11.553 0.641 21.791 0.4509 0.2555 -0.5825 42526TIP3 OH237640 4.307 9.162 2.011 0.7473 -0.1364 -0.4432 42526TIP3 H137641 4.289 9.249 2.047 -1.3537 -1.0182 0.8681 42526TIP3 H237642 4.389 9.135 2.052 1.8322 1.4873 -1.4619 42527TIP3 OH237643 4.636 0.110 1.868 -0.5412 -1.0498 -0.2368 42527TIP3 H137644 4.699 0.044 1.894 -1.1910 -1.6911 -0.2469 42527TIP3 H237645 4.627 0.166 1.945 1.4834 0.2475 -0.8717 42528TIP3 OH237646 7.780 1.560 22.509 0.5669 -0.7189 -0.0092 42528TIP3 H137647 7.686 1.543 22.502 0.6528 -1.2036 0.0376 42528TIP3 H237648 7.785 1.646 22.552 0.1165 0.4674 -2.1685 42529TIP3 OH237649 9.628 3.438 19.365 -0.6276 0.0105 0.2646 42529TIP3 H137650 9.656 3.527 19.343 -0.8156 0.3244 1.2728 42529TIP3 H237651 9.545 3.449 19.410 -0.7171 -0.6903 0.2870 42530TIP3 OH237652 8.022 2.301 20.295 0.5745 0.1600 0.5971 42530TIP3 H137653 8.020 2.377 20.353 -0.4578 0.5922 0.0358 42530TIP3 H237654 8.089 2.244 20.331 -0.0093 0.4450 2.1821 42531TIP3 OH237655 7.122 10.213 19.982 0.0114 0.6196 -0.3471 42531TIP3 H137656 7.213 10.185 19.992 -0.1826 -0.2769 -1.0287 42531TIP3 H237657 7.121 10.261 19.899 -0.5491 -1.2640 -1.4975 42532TIP3 OH237658 9.067 2.823 1.662 0.1772 -0.2867 -0.2461 42532TIP3 H137659 9.094 2.906 1.624 0.7128 -0.0165 0.6961 42532TIP3 H237660 9.041 2.770 1.587 -1.9332 1.3264 -0.7385 42533TIP3 OH237661 6.072 1.899 22.414 -0.2541 -0.4084 -0.7339 42533TIP3 H137662 6.087 1.987 22.379 -2.5632 0.6989 0.7435 42533TIP3 H237663 6.137 1.890 22.484 0.9521 -0.5290 -1.8297 42534TIP3 OH237664 9.868 10.888 18.776 -0.0639 -0.5403 -0.0779 42534TIP3 H137665 9.811 10.820 18.739 1.9520 -1.8474 -0.9352 42534TIP3 H237666 9.936 10.840 18.823 0.6785 0.9510 0.4463 42535TIP3 OH237667 6.916 1.733 20.308 0.4539 0.4125 -0.1241 42535TIP3 H137668 6.914 1.796 20.380 0.0005 -1.4652 1.5989 42535TIP3 H237669 6.825 1.725 20.280 0.6826 1.4618 -1.2629 42536TIP3 OH237670 5.940 4.301 -0.017 -0.1292 -0.1204 -0.3104 42536TIP3 H137671 5.890 4.284 0.063 0.9042 0.9820 0.5944 42536TIP3 H237672 6.008 4.363 0.009 -0.9583 1.8411 -2.4818 42537TIP3 OH237673 10.931 5.761 20.623 -0.1662 0.1216 -0.0866 42537TIP3 H137674 10.860 5.731 20.680 -1.4063 2.7588 -0.0630 42537TIP3 H237675 11.008 5.763 20.680 -1.0984 1.4958 1.2064 42538TIP3 OH237676 4.895 4.247 2.284 0.1284 0.4943 0.2600 42538TIP3 H137677 4.845 4.296 2.350 -0.9099 1.9373 -1.4949 42538TIP3 H237678 4.916 4.312 2.217 0.6696 -1.0204 -1.1030 42539TIP3 OH237679 5.050 0.232 2.262 0.3211 0.0267 0.2739 42539TIP3 H137680 4.983 0.165 2.275 0.4110 -0.4461 -1.4661 42539TIP3 H237681 5.095 0.205 2.182 -0.3036 2.7122 -1.0689 42540TIP3 OH237682 7.938 9.185 2.681 -0.2618 0.0645 -0.0573 42540TIP3 H137683 7.852 9.196 2.721 -0.7459 -1.3846 -0.6386 42540TIP3 H237684 7.920 9.158 2.591 0.8066 0.6603 -0.4622 42541TIP3 OH237685 4.682 9.740 18.163 0.1478 -0.0219 0.5417 42541TIP3 H137686 4.722 9.656 18.142 -2.4450 -1.6226 1.6564 42541TIP3 H237687 4.672 9.739 18.258 -1.1822 0.9231 0.4382 42542TIP3 OH237688 9.486 6.274 21.457 0.4519 0.4268 -0.8111 42542TIP3 H137689 9.414 6.259 21.396 0.6412 1.2556 -1.2583 42542TIP3 H237690 9.476 6.206 21.523 0.5802 -0.8465 -2.0714 42543TIP3 OH237691 2.835 4.085 1.094 -0.3483 0.2550 0.0869 42543TIP3 H137692 2.868 4.100 1.183 -3.6309 -1.5678 1.8127 42543TIP3 H237693 2.902 4.031 1.052 0.1708 -0.9993 2.3786 42544TIP3 OH237694 8.948 4.784 2.948 0.4693 -0.6264 -0.7316 42544TIP3 H137695 9.039 4.755 2.955 -0.0202 -2.0904 -0.0100 42544TIP3 H237696 8.914 4.737 2.872 0.1853 -0.4529 -0.7105 42545TIP3 OH237697 3.780 1.005 2.752 0.0019 0.0087 -0.2925 42545TIP3 H137698 3.764 0.984 2.844 2.0519 0.9338 0.3508 42545TIP3 H237699 3.873 1.028 2.749 0.7287 -2.7435 -3.1527 42546TIP3 OH237700 6.027 3.952 1.970 0.1209 -0.5679 -0.3641 42546TIP3 H137701 6.021 3.964 2.065 1.7669 -2.1429 -0.0033 42546TIP3 H237702 6.118 3.930 1.955 -0.3227 -1.2977 -2.1996 42547TIP3 OH237703 5.412 6.264 21.550 -0.6497 -0.4338 0.5693 42547TIP3 H137704 5.475 6.253 21.621 -0.2297 -0.1384 0.2474 42547TIP3 H237705 5.364 6.344 21.572 -0.1349 -0.0285 0.2373 42548TIP3 OH237706 5.289 11.182 21.481 0.3319 -0.1279 -0.0467 42548TIP3 H137707 5.290 11.260 21.426 1.2233 -0.5368 -0.6289 42548TIP3 H237708 5.295 11.109 21.419 1.8107 -0.5781 0.6055 42549TIP3 OH237709 9.122 8.801 19.842 0.0407 0.7913 0.6396 42549TIP3 H137710 9.119 8.896 19.840 0.8165 0.8223 -2.2471 42549TIP3 H237711 9.190 8.780 19.907 1.3773 2.2713 -0.2258 42550TIP3 OH237712 10.500 3.172 18.958 0.0124 -0.3173 -0.0929 42550TIP3 H137713 10.457 3.252 18.990 -1.4908 -0.9733 -0.3740 42550TIP3 H237714 10.557 3.146 19.030 -1.7956 -0.6406 1.3051 42551TIP3 OH237715 0.410 4.627 20.590 0.0854 0.2127 -0.1420 42551TIP3 H137716 0.367 4.542 20.601 1.0848 -0.2827 0.0303 42551TIP3 H237717 0.457 4.620 20.507 1.7322 -0.1199 0.7705 42552TIP3 OH237718 6.669 10.945 0.151 0.2200 0.1612 0.0780 42552TIP3 H137719 6.686 11.028 0.195 -0.4705 0.5725 -0.4084 42552TIP3 H237720 6.584 10.957 0.108 1.8755 0.6526 -3.3816 42553TIP3 OH237721 6.305 5.117 1.013 -0.1558 0.3598 -0.8303 42553TIP3 H137722 6.237 5.183 1.026 0.5664 1.8440 -3.8211 42553TIP3 H237723 6.387 5.164 1.028 0.3142 -0.4933 -0.6741 42554TIP3 OH237724 9.675 7.676 0.259 0.3539 -0.2396 0.1343 42554TIP3 H137725 9.597 7.731 0.265 0.4561 0.1629 -1.6477 42554TIP3 H237726 9.746 7.737 0.240 0.5551 -0.9119 -1.3841 42555TIP3 OH237727 8.185 3.898 20.585 0.0254 0.4703 -0.0359 42555TIP3 H137728 8.114 3.883 20.521 -1.8228 0.7226 1.8422 42555TIP3 H237729 8.180 3.991 20.605 0.2205 0.2942 0.8542 42556TIP3 OH237730 7.387 7.763 20.739 0.3205 0.5581 0.6347 42556TIP3 H137731 7.452 7.723 20.796 -0.7315 0.4130 1.7612 42556TIP3 H237732 7.415 7.854 20.731 -0.3525 0.9714 2.6572 42557TIP3 OH237733 6.430 6.739 20.792 0.0986 0.3480 -0.5631 42557TIP3 H137734 6.389 6.706 20.872 0.3726 2.4042 0.5031 42557TIP3 H237735 6.497 6.800 20.824 1.5272 -0.2102 -2.3388 42558TIP3 OH237736 10.040 7.025 22.028 -0.0223 -0.1794 0.5334 42558TIP3 H137737 10.027 6.958 21.961 0.4545 0.7016 -0.4778 42558TIP3 H237738 10.056 7.105 21.978 -0.3906 0.6510 1.7098 42559TIP3 OH237739 7.046 3.507 0.017 0.0123 0.4074 -0.2830 42559TIP3 H137740 7.027 3.600 0.021 -0.8292 0.2144 0.5244 42559TIP3 H237741 7.064 3.482 0.108 1.9489 0.1062 -0.7005 42560TIP3 OH237742 11.574 11.166 2.805 -0.3538 0.5524 -0.5142 42560TIP3 H137743 11.542 11.212 2.728 -0.0181 1.1378 -0.3117 42560TIP3 H237744 11.623 11.091 2.770 0.4462 1.2376 -0.9001 42561TIP3 OH237745 5.518 1.679 19.520 -0.3508 0.1548 0.4949 42561TIP3 H137746 5.438 1.710 19.563 -0.3262 0.1164 0.5701 42561TIP3 H237747 5.583 1.747 19.538 -0.5670 0.5618 -0.2157 42562TIP3 OH237748 2.601 7.410 0.546 -0.9197 -0.1366 -0.2805 42562TIP3 H137749 2.553 7.475 0.597 -1.6069 -1.6819 1.1176 42562TIP3 H237750 2.544 7.333 0.545 0.1921 -0.9858 -1.2526 42563TIP3 OH237751 8.380 10.716 19.742 -0.2815 -0.0319 0.1944 42563TIP3 H137752 8.411 10.640 19.791 2.3559 0.7356 -0.1592 42563TIP3 H237753 8.347 10.679 19.660 -2.1879 -1.0451 1.3247 42564TIP3 OH237754 3.840 5.584 22.271 0.7253 0.2041 -0.0756 42564TIP3 H137755 3.839 5.678 22.254 0.9727 -0.0414 -1.5362 42564TIP3 H237756 3.933 5.561 22.270 0.6553 -0.0906 0.0897 42565TIP3 OH237757 5.527 5.970 0.665 0.5101 0.0688 -0.2564 42565TIP3 H137758 5.539 6.057 0.626 1.8180 -0.9068 -2.2544 42565TIP3 H237759 5.616 5.941 0.686 0.1641 -1.0030 -0.2009 42566TIP3 OH237760 10.956 4.100 21.594 0.5581 0.2325 -0.0677 42566TIP3 H137761 10.964 4.120 21.687 0.6176 0.8704 -0.2082 42566TIP3 H237762 10.889 4.031 21.590 0.9552 -0.1950 0.4912 42567TIP3 OH237763 7.844 2.175 3.145 -1.1004 0.1781 -0.6122 42567TIP3 H137764 7.879 2.170 3.056 0.1057 -0.4208 -0.1158 42567TIP3 H237765 7.907 2.127 3.199 -1.9928 0.2352 0.5189 42568TIP3 OH237766 10.553 11.029 0.251 0.1348 -0.1013 -0.7229 42568TIP3 H137767 10.470 11.058 0.287 -0.0812 -0.4319 -0.9518 42568TIP3 H237768 10.604 11.001 0.327 -0.1268 -0.3125 -0.6238 42569TIP3 OH237769 3.582 0.159 0.691 -0.0488 0.1839 0.1114 42569TIP3 H137770 3.593 0.211 0.771 -0.1915 2.0852 -1.0565 42569TIP3 H237771 3.492 0.128 0.695 -0.4757 1.3909 0.0553 42570TIP3 OH237772 0.445 9.011 19.386 -0.0615 0.3382 0.0726 42570TIP3 H137773 0.399 9.070 19.326 0.1986 0.4980 0.0249 42570TIP3 H237774 0.521 9.061 19.415 0.7540 -0.3387 -0.8062 42571TIP3 OH237775 5.371 10.535 1.089 0.3935 -0.0893 0.0414 42571TIP3 H137776 5.338 10.510 1.175 -0.3640 1.6994 0.3217 42571TIP3 H237777 5.421 10.615 1.106 1.6523 -0.6320 -0.9556 42572TIP3 OH237778 4.535 8.060 20.304 -0.3937 0.0025 0.2630 42572TIP3 H137779 4.461 8.001 20.291 0.3064 -0.6232 -1.1218 42572TIP3 H237780 4.512 8.138 20.253 -1.3725 1.0238 2.1899 42573TIP3 OH237781 6.685 9.009 19.598 0.1082 -0.1320 -0.0388 42573TIP3 H137782 6.624 9.041 19.531 -1.6994 0.2689 1.7078 42573TIP3 H237783 6.731 8.937 19.555 -2.2192 -1.0379 -1.2214 42574TIP3 OH237784 4.890 0.834 0.831 0.3068 -0.0164 -0.2558 42574TIP3 H137785 4.929 0.850 0.917 -0.3904 0.0235 0.0608 42574TIP3 H237786 4.797 0.852 0.843 0.1872 -0.1038 -0.9970 42575TIP3 OH237787 0.849 0.808 9.881 0.4931 0.3903 -0.9667 42575TIP3 H137788 0.853 0.816 9.976 -0.3755 -0.6478 -0.8306 42575TIP3 H237789 0.799 0.885 9.853 0.2545 0.3975 -0.5324 42576TIP3 OH237790 5.415 9.943 21.822 -0.2701 0.5159 0.2365 42576TIP3 H137791 5.339 9.901 21.862 0.3579 -2.5627 -1.4556 42576TIP3 H237792 5.393 9.948 21.729 2.1586 -2.0922 -0.5887 42577TIP3 OH237793 10.080 4.647 4.101 -0.4018 -0.1281 -0.2373 42577TIP3 H137794 10.105 4.698 4.023 -0.5462 0.2006 -0.0719 42577TIP3 H237795 10.127 4.565 4.092 -1.1175 -0.4603 -1.1426 42578TIP3 OH237796 6.767 2.879 0.812 0.4412 0.2751 0.6614 42578TIP3 H137797 6.715 2.840 0.882 0.7438 -0.2949 0.5733 42578TIP3 H237798 6.857 2.854 0.832 0.4433 -0.7344 -0.4496 42579TIP3 OH237799 6.324 1.022 19.613 -0.0668 0.2431 -0.6528 42579TIP3 H137800 6.416 1.036 19.636 -0.1756 -1.7995 1.4377 42579TIP3 H237801 6.279 1.099 19.648 0.7789 1.1351 -1.4637 42580TIP3 OH237802 7.961 0.190 1.446 -0.4475 -0.4386 -0.3288 42580TIP3 H137803 7.876 0.218 1.413 -0.4526 0.6360 0.5045 42580TIP3 H237804 8.023 0.253 1.408 0.0743 -1.6071 -1.4512 42581TIP3 OH237805 5.796 5.526 7.654 0.0094 -0.0886 -0.1906 42581TIP3 H137806 5.756 5.550 7.571 2.0814 2.1165 -0.6396 42581TIP3 H237807 5.745 5.572 7.720 -0.5223 -0.4015 -0.3736 42582TIP3 OH237808 1.150 0.295 0.382 0.3511 0.1101 -0.3287 42582TIP3 H137809 1.057 0.276 0.370 0.4056 -0.2847 -0.1298 42582TIP3 H237810 1.157 0.389 0.366 0.0171 0.0350 -0.9380 42583TIP3 OH237811 4.785 10.983 0.998 -0.1220 -0.0797 0.1793 42583TIP3 H137812 4.693 10.986 1.024 -0.2537 0.4220 -0.3277 42583TIP3 H237813 4.813 11.074 0.998 0.2956 -0.2061 0.0427 42584TIP3 OH237814 6.918 7.481 20.689 0.5072 0.3334 -0.5245 42584TIP3 H137815 6.975 7.432 20.629 -1.6970 -0.9783 -1.6972 42584TIP3 H237816 6.894 7.417 20.756 -0.4017 0.5390 -0.6419 42585TIP3 OH237817 5.670 3.742 21.846 -0.3505 0.2295 -0.0022 42585TIP3 H137818 5.735 3.711 21.910 -0.3146 -0.2815 -0.2792 42585TIP3 H237819 5.586 3.734 21.891 -0.6955 -2.9130 -0.9334 42586TIP3 OH237820 7.815 11.134 19.380 -0.2668 -0.1007 -0.2798 42586TIP3 H137821 7.834 11.067 19.314 0.2259 -2.3994 2.0246 42586TIP3 H237822 7.721 11.129 19.394 -0.2528 -0.1992 -0.2219 42587TIP3 OH237823 7.980 1.620 0.631 0.0760 0.0499 -0.0070 42587TIP3 H137824 7.917 1.552 0.652 -0.0180 0.3473 0.7097 42587TIP3 H237825 8.056 1.601 0.686 -0.2633 0.9750 0.8112 42588TIP3 OH237826 4.524 5.723 0.632 -0.8119 -0.0801 0.3675 42588TIP3 H137827 4.579 5.729 0.710 -1.4841 1.2097 0.7732 42588TIP3 H237828 4.562 5.651 0.581 0.4100 -0.1050 1.2691 42589TIP3 OH237829 10.401 4.283 19.491 0.1469 0.1913 0.1252 42589TIP3 H137830 10.433 4.339 19.562 1.2620 -1.8011 1.3027 42589TIP3 H237831 10.477 4.229 19.467 -0.4680 0.1959 -1.9812 42590TIP3 OH237832 2.376 10.561 2.192 0.1331 0.2136 0.0625 42590TIP3 H137833 2.398 10.655 2.190 -0.3506 0.4100 1.8824 42590TIP3 H237834 2.293 10.555 2.145 0.8633 0.4528 -1.3047 42591TIP3 OH237835 11.511 10.943 11.484 -0.6768 -0.1318 -0.6216 42591TIP3 H137836 11.467 10.981 11.408 -0.3191 1.1602 -0.2086 42591TIP3 H237837 11.448 10.954 11.556 -0.1274 0.7735 -0.2558 42592TIP3 OH237838 7.610 9.053 20.438 0.5734 1.0715 0.2561 42592TIP3 H137839 7.631 9.005 20.358 0.2977 0.6545 0.4296 42592TIP3 H237840 7.557 8.992 20.489 0.2819 1.5373 0.5135 42593TIP3 OH237841 1.712 2.095 21.038 -0.3887 -0.9114 -0.3425 42593TIP3 H137842 1.749 2.093 20.950 0.7738 -0.2603 0.1140 42593TIP3 H237843 1.775 2.048 21.092 -1.2843 -1.6452 0.0890 42594TIP3 OH237844 -0.006 1.504 1.493 0.2625 0.1530 0.4226 42594TIP3 H137845 0.082 1.475 1.473 0.8082 1.7116 0.4452 42594TIP3 H237846 -0.051 1.505 1.408 1.0055 1.6589 0.0090 42595TIP3 OH237847 8.991 3.773 22.522 -0.4017 -0.2543 -0.4856 42595TIP3 H137848 8.904 3.749 22.492 -0.8626 0.5082 0.2076 42595TIP3 H237849 9.050 3.717 22.471 -1.2951 -0.9318 -0.8075 42596TIP3 OH237850 10.460 11.094 19.282 0.2611 0.4240 0.0028 42596TIP3 H137851 10.379 11.139 19.257 -0.3110 -0.0432 0.9814 42596TIP3 H237852 10.495 11.146 19.355 -0.2355 -0.5173 0.9264 42597TIP3 OH237853 8.919 8.118 2.145 0.2960 -0.1194 -0.0046 42597TIP3 H137854 8.900 8.166 2.064 -1.3902 0.5411 0.7413 42597TIP3 H237855 8.849 8.054 2.153 -0.6533 1.0370 1.8065 42598TIP3 OH237856 5.827 10.854 1.283 -0.5305 0.1491 -0.2107 42598TIP3 H137857 5.888 10.810 1.224 -0.3321 2.4100 -1.7985 42598TIP3 H237858 5.806 10.788 1.349 2.0820 -1.3198 -0.7276 42599TIP3 OH237859 2.301 4.117 21.529 -0.3037 0.4530 0.1566 42599TIP3 H137860 2.262 4.085 21.611 -0.0094 0.9149 0.4774 42599TIP3 H237861 2.371 4.175 21.556 0.6014 -0.3314 -0.4129 42600TIP3 OH237862 2.940 7.985 21.006 0.0125 -0.0943 1.0231 42600TIP3 H137863 2.908 7.988 21.096 2.3544 -0.3748 1.9271 42600TIP3 H237864 3.017 7.929 21.009 -0.4610 -1.0058 -1.3939 42601TIP3 OH237865 2.895 2.564 1.894 -0.9027 -0.3539 0.1688 42601TIP3 H137866 2.828 2.568 1.962 -0.2976 3.1417 0.7046 42601TIP3 H237867 2.853 2.604 1.817 0.3217 1.4461 0.3790 42602TIP3 OH237868 9.434 7.321 22.414 0.6475 0.2451 0.1310 42602TIP3 H137869 9.403 7.402 22.373 -0.8567 -0.5854 -0.4252 42602TIP3 H237870 9.522 7.309 22.377 1.2992 2.1004 0.9565 42603TIP3 OH237871 4.607 0.633 1.618 0.3816 -0.0314 0.1243 42603TIP3 H137872 4.618 0.709 1.562 1.5265 -1.6184 -1.9295 42603TIP3 H237873 4.591 0.669 1.706 0.7886 2.5160 -0.7916 42604TIP3 OH237874 3.280 7.892 21.442 -0.6347 0.3432 0.0854 42604TIP3 H137875 3.374 7.884 21.428 -0.7766 -1.0462 -0.2887 42604TIP3 H237876 3.269 7.884 21.537 -0.2816 1.9490 0.2817 42605TIP3 OH237877 10.242 8.806 20.348 0.0197 -0.1156 0.3880 42605TIP3 H137878 10.333 8.778 20.342 -0.0345 0.0164 -1.5077 42605TIP3 H237879 10.212 8.770 20.432 1.9842 0.4250 1.3829 42606TIP3 OH237880 10.194 1.437 1.224 0.3143 0.2521 0.1704 42606TIP3 H137881 10.226 1.348 1.238 -0.5648 -0.0678 0.2406 42606TIP3 H237882 10.273 1.489 1.210 0.8158 -0.6349 -0.4566 42607TIP3 OH237883 9.345 6.230 21.232 0.0715 -0.2967 0.5733 42607TIP3 H137884 9.359 6.319 21.200 -0.4167 -0.2557 0.4783 42607TIP3 H237885 9.301 6.185 21.160 -1.8844 0.0506 1.4814 42608TIP3 OH237886 10.795 0.093 1.168 -0.0957 -0.2568 0.6403 42608TIP3 H137887 10.880 0.052 1.152 -0.8264 -1.0724 -1.4763 42608TIP3 H237888 10.808 0.185 1.142 -0.2886 -0.7834 -1.5593 42609TIP3 OH237889 6.247 1.916 2.906 -0.1215 -0.5690 0.0971 42609TIP3 H137890 6.255 1.984 2.972 -1.5342 -0.6449 0.3791 42609TIP3 H237891 6.205 1.959 2.832 0.9041 -0.6348 -0.5426 42610TIP3 OH237892 7.901 2.743 2.744 0.3324 0.6104 0.2464 42610TIP3 H137893 7.958 2.720 2.671 -0.9615 1.3680 -1.0659 42610TIP3 H237894 7.838 2.805 2.707 0.2231 1.8010 2.2554 42611TIP3 OH237895 5.849 10.990 20.870 0.2313 -0.3650 0.3394 42611TIP3 H137896 5.832 11.038 20.789 -0.0547 -1.0038 0.0055 42611TIP3 H237897 5.862 10.899 20.842 -0.0644 -0.6324 1.0196 42612TIP3 OH237898 4.633 2.294 21.549 0.5951 0.7245 0.3411 42612TIP3 H137899 4.653 2.314 21.640 3.3679 1.3622 -0.3283 42612TIP3 H237900 4.716 2.304 21.503 0.5469 -4.3660 -1.5106 42613TIP3 OH237901 11.478 7.859 4.109 -0.2110 -0.1891 0.5413 42613TIP3 H137902 11.548 7.900 4.059 -0.9193 -0.2168 -0.4958 42613TIP3 H237903 11.403 7.917 4.098 -0.3012 -0.0312 1.8428 42614TIP3 OH237904 10.999 1.322 3.129 0.1357 0.0785 0.1716 42614TIP3 H137905 10.971 1.231 3.137 0.9700 -0.1509 0.6322 42614TIP3 H237906 10.932 1.364 3.075 0.3895 -1.1094 -1.1229 42615TIP3 OH237907 9.478 9.350 20.607 0.1743 0.1892 -0.2487 42615TIP3 H137908 9.545 9.319 20.547 -0.0796 1.1245 -1.0474 42615TIP3 H237909 9.496 9.443 20.617 0.9246 -0.1517 2.0992 42616TIP3 OH237910 2.576 6.791 0.548 0.0775 0.0540 -0.4124 42616TIP3 H137911 2.495 6.768 0.501 -0.3034 1.1386 -0.3223 42616TIP3 H237912 2.594 6.715 0.603 0.4548 -1.2024 -2.1723 42617TIP3 OH237913 1.712 10.032 20.544 -0.0182 -0.5426 0.0241 42617TIP3 H137914 1.683 10.114 20.584 -0.8554 -1.1715 0.7436 42617TIP3 H237915 1.721 9.971 20.617 1.5814 -0.8363 -0.3804 42618TIP3 OH237916 0.289 9.728 1.203 0.3206 -0.5634 -0.1654 42618TIP3 H137917 0.219 9.733 1.268 0.9315 -2.2811 0.7111 42618TIP3 H237918 0.314 9.818 1.187 -1.0021 -0.0072 0.7026 42619TIP3 OH237919 3.073 3.805 1.238 0.0798 -1.1052 -0.7387 42619TIP3 H137920 2.991 3.756 1.248 -1.1783 0.9205 -0.5660 42619TIP3 H237921 3.053 3.892 1.273 2.2712 -0.5069 -0.8670 42620TIP3 OH237922 10.255 7.373 3.054 -0.1312 -0.2862 0.2164 42620TIP3 H137923 10.261 7.447 3.114 -1.2439 -0.0896 0.1015 42620TIP3 H237924 10.320 7.392 2.986 0.2236 0.1272 0.6687 42621TIP3 OH237925 8.045 3.911 19.208 -0.5576 0.0885 -0.0958 42621TIP3 H137926 8.022 3.824 19.240 1.4218 -0.4432 0.0195 42621TIP3 H237927 7.987 3.925 19.133 -1.3176 -1.0548 0.2543 42622TIP3 OH237928 9.500 0.949 2.653 0.1240 -0.0387 0.4809 42622TIP3 H137929 9.421 0.925 2.605 -0.5947 0.5731 1.3325 42622TIP3 H237930 9.477 1.029 2.700 1.5438 0.6600 0.0287 42623TIP3 OH237931 0.377 4.637 18.839 -0.2080 0.1295 0.4238 42623TIP3 H137932 0.407 4.585 18.764 -0.0839 0.0243 0.5476 42623TIP3 H237933 0.457 4.667 18.882 -0.2538 -0.7333 1.1583 42624TIP3 OH237934 2.273 4.809 20.721 -0.2212 -0.8929 -0.4671 42624TIP3 H137935 2.229 4.891 20.700 2.2365 0.0065 -2.7568 42624TIP3 H237936 2.295 4.816 20.813 -1.9958 -0.0262 -0.0574 42625TIP3 OH237937 4.917 1.552 21.890 0.3019 -0.1250 0.2789 42625TIP3 H137938 4.931 1.645 21.906 1.6776 -0.0088 -1.2968 42625TIP3 H237939 4.879 1.519 21.972 2.5708 1.2226 2.0074 42626TIP3 OH237940 3.438 3.222 18.576 -0.5080 -0.0820 -0.0750 42626TIP3 H137941 3.458 3.173 18.496 -1.3564 -0.4341 -0.0885 42626TIP3 H237942 3.435 3.313 18.548 -1.7288 -0.2803 -0.6646 42627TIP3 OH237943 10.249 2.887 3.182 -0.4823 0.0490 0.3186 42627TIP3 H137944 10.259 2.916 3.273 1.0233 -0.1314 0.2324 42627TIP3 H237945 10.246 2.969 3.132 1.2189 0.1562 0.3207 42628TIP3 OH237946 10.947 6.108 0.323 -0.1494 -0.0512 -0.4010 42628TIP3 H137947 10.975 6.138 0.237 -0.1244 -0.3162 -0.4877 42628TIP3 H237948 10.866 6.059 0.306 0.2095 -0.6691 -0.3663 42629TIP3 OH237949 1.204 3.057 21.562 0.1563 0.3955 0.1371 42629TIP3 H137950 1.119 3.099 21.546 0.3435 0.4538 -0.7798 42629TIP3 H237951 1.255 3.077 21.484 1.4861 1.4940 1.2378 42630TIP3 OH237952 9.853 1.430 21.955 -0.0382 0.4086 -0.4432 42630TIP3 H137953 9.848 1.447 22.049 2.8464 0.3881 -0.2001 42630TIP3 H237954 9.891 1.509 21.918 -0.1038 -0.0149 -1.4454 42631TIP3 OH237955 3.699 9.592 0.466 -0.5925 -0.2419 -0.8143 42631TIP3 H137956 3.750 9.586 0.385 -0.6885 1.5533 -1.0607 42631TIP3 H237957 3.760 9.567 0.535 -0.4437 -1.5765 -1.4057 42632TIP3 OH237958 2.688 11.079 1.115 -0.0289 0.1003 0.4273 42632TIP3 H137959 2.600 11.040 1.118 -0.2419 0.5977 0.7589 42632TIP3 H237960 2.745 11.012 1.153 -0.6605 0.7966 2.7510 42633TIP3 OH237961 9.576 9.960 19.800 -0.4170 0.2498 -0.3478 42633TIP3 H137962 9.655 10.013 19.802 -0.9646 1.0746 0.6005 42633TIP3 H237963 9.603 9.877 19.759 0.5315 1.1142 -1.5231 42634TIP3 OH237964 3.246 2.847 21.323 -0.1558 -0.2114 -0.0976 42634TIP3 H137965 3.281 2.936 21.314 -1.1392 0.2579 0.5513 42634TIP3 H237966 3.160 2.859 21.363 0.4460 -1.5886 1.7333 42635TIP3 OH237967 0.072 10.103 3.061 0.7945 -0.4561 -0.6410 42635TIP3 H137968 -0.018 10.073 3.072 0.7199 0.4137 1.8843 42635TIP3 H237969 0.113 10.037 3.005 -1.3630 -0.9167 -1.7641 42636TIP3 OH237970 10.762 4.665 22.454 -0.0281 -0.5885 -0.3065 42636TIP3 H137971 10.856 4.646 22.456 0.1848 0.4651 -0.0361 42636TIP3 H237972 10.756 4.758 22.436 -1.0405 -0.7364 -0.8249 42637TIP3 OH237973 2.822 4.652 20.428 0.6538 -0.4963 -0.0796 42637TIP3 H137974 2.771 4.638 20.507 2.0517 0.9419 1.1463 42637TIP3 H237975 2.856 4.566 20.405 -0.5677 -1.0986 0.2942 42638TIP3 OH237976 1.664 0.253 20.532 -0.0737 0.3086 0.1324 42638TIP3 H137977 1.640 0.214 20.448 -0.0417 -1.4452 0.9095 42638TIP3 H237978 1.737 0.312 20.510 -1.1143 1.1245 -1.2929 42639TIP3 OH237979 4.947 1.722 0.176 0.1647 -0.0377 -0.1238 42639TIP3 H137980 5.015 1.730 0.110 -0.5790 0.3188 -0.8526 42639TIP3 H237981 4.917 1.811 0.192 -1.2116 -0.3156 -0.9657 42640TIP3 OH237982 3.206 4.754 2.610 -0.4587 0.4731 -0.6495 42640TIP3 H137983 3.259 4.713 2.679 -1.7714 -2.5389 -1.2685 42640TIP3 H237984 3.256 4.832 2.584 1.4861 0.1128 1.6902 42641TIP3 OH237985 9.157 6.766 19.550 0.3417 -0.1007 0.3714 42641TIP3 H137986 9.095 6.702 19.515 0.9317 -0.4894 0.0356 42641TIP3 H237987 9.204 6.719 19.618 -1.1080 0.7740 2.0542 42642TIP3 OH237988 8.829 2.983 2.895 0.2027 0.2500 0.4157 42642TIP3 H137989 8.860 3.030 2.972 -1.3141 2.1773 -0.0662 42642TIP3 H237990 8.760 2.925 2.928 -0.2768 0.8960 0.5624 42643TIP3 OH237991 0.952 8.888 0.506 -0.1591 -0.0238 -0.0797 42643TIP3 H137992 1.017 8.953 0.477 -0.0196 -0.0550 0.1612 42643TIP3 H237993 0.885 8.939 0.551 -0.1618 -0.0216 -0.0860 42644TIP3 OH237994 1.693 2.144 18.682 0.0550 0.3854 0.6160 42644TIP3 H137995 1.778 2.159 18.639 -0.5156 -0.5457 -0.9325 42644TIP3 H237996 1.636 2.212 18.645 -0.5223 -0.6157 -0.4042 42645TIP3 OH237997 10.090 3.971 20.320 -0.5499 0.2176 0.1891 42645TIP3 H137998 10.079 3.888 20.274 1.0620 -0.0337 0.2070 42645TIP3 H237999 10.001 4.001 20.336 -1.1782 -1.6433 0.4508 42646TIP3 OH238000 8.153 2.267 1.106 -0.2425 -0.2218 -0.2569 42646TIP3 H138001 8.137 2.333 1.039 0.0163 -1.1838 -1.2874 42646TIP3 H238002 8.199 2.197 1.060 1.8472 -0.0209 1.3579 42647TIP3 OH238003 9.083 4.938 20.140 0.0280 0.0936 0.3005 42647TIP3 H138004 9.101 5.014 20.195 -0.6886 0.5710 -0.1040 42647TIP3 H238005 9.018 4.888 20.189 -0.7168 0.5918 -0.1528 42648TIP3 OH238006 4.367 9.488 20.982 0.2957 -0.3939 -0.0234 42648TIP3 H138007 4.461 9.500 20.971 0.5310 -0.6930 1.5389 42648TIP3 H238008 4.332 9.492 20.893 1.4503 2.3519 -0.4472 42649TIP3 OH238009 8.429 9.299 0.083 -0.1077 0.0892 0.2373 42649TIP3 H138010 8.428 9.210 0.120 0.4723 0.1664 0.4449 42649TIP3 H238011 8.503 9.299 0.024 0.6641 0.8053 1.1712 42650TIP3 OH238012 7.497 10.847 0.685 0.4042 -0.4075 -0.2760 42650TIP3 H138013 7.446 10.888 0.616 0.9002 1.4267 0.3918 42650TIP3 H238014 7.588 10.852 0.655 0.5231 -0.6021 0.0367 42651TIP3 OH238015 7.217 10.681 0.055 -0.6548 -0.1176 0.2350 42651TIP3 H138016 7.202 10.635 -0.028 -1.7399 -0.1916 0.4573 42651TIP3 H238017 7.147 10.649 0.113 -0.5121 0.6831 0.8613 42652TIP3 OH238018 10.073 1.980 1.977 -0.1925 0.7570 0.1743 42652TIP3 H138019 10.092 2.047 1.912 0.9905 -0.2882 -0.6011 42652TIP3 H238020 10.132 2.000 2.050 -0.5481 1.1171 0.3734 42653TIP3 OH238021 3.428 2.106 2.854 -0.1169 -0.2937 0.0874 42653TIP3 H138022 3.457 2.197 2.858 -0.3518 -0.2076 -0.1646 42653TIP3 H238023 3.507 2.057 2.833 0.3731 -0.3416 1.8351 42654TIP3 OH238024 1.707 3.132 22.391 0.0358 0.4534 0.3927 42654TIP3 H138025 1.751 3.182 22.323 -0.0562 0.6366 0.4679 42654TIP3 H238026 1.776 3.079 22.430 -0.2227 -1.0402 -1.0598 42655TIP3 OH238027 6.583 2.892 19.423 -0.0615 0.4074 0.1840 42655TIP3 H138028 6.587 2.856 19.511 2.3642 -4.1737 -1.4771 42655TIP3 H238029 6.490 2.887 19.399 -0.3959 -0.8491 1.5964 42656TIP3 OH238030 9.479 7.504 20.130 -0.3978 -0.3724 -0.4657 42656TIP3 H138031 9.550 7.541 20.078 -3.0198 3.3111 -1.8920 42656TIP3 H238032 9.399 7.538 20.089 -2.9695 -2.8676 1.9909 42657TIP3 OH238033 3.280 4.529 21.797 -0.2654 -0.1026 -0.1169 42657TIP3 H138034 3.352 4.568 21.747 0.7096 -1.2294 0.3591 42657TIP3 H238035 3.232 4.476 21.733 -1.1858 1.2682 -0.6094 42658TIP3 OH238036 7.875 3.111 0.333 0.3087 -0.1453 -0.2143 42658TIP3 H138037 7.797 3.152 0.296 0.4818 0.5916 0.2288 42658TIP3 H238038 7.908 3.055 0.262 -1.2130 -1.3267 -0.0602 42659TIP3 OH238039 1.351 7.650 0.537 -0.0708 0.2994 0.7179 42659TIP3 H138040 1.271 7.657 0.484 0.9338 -1.9281 -1.2719 42659TIP3 H238041 1.407 7.720 0.505 0.9639 -1.6765 -2.1854 42660TIP3 OH238042 6.825 10.533 0.345 -0.2889 -0.9892 -0.1284 42660TIP3 H138043 6.742 10.556 0.304 -0.6543 -1.9873 0.0404 42660TIP3 H238044 6.833 10.595 0.418 -0.2545 -0.0565 -0.9051 42661TIP3 OH238045 0.907 10.333 1.913 0.0376 0.1975 -0.2610 42661TIP3 H138046 0.982 10.336 1.972 0.3935 1.0189 -0.7417 42661TIP3 H238047 0.916 10.249 1.868 -0.4962 -0.6491 1.1520 42662TIP3 OH238048 6.513 9.855 19.326 0.8099 -0.0388 -0.4025 42662TIP3 H138049 6.602 9.829 19.351 1.0746 0.0019 -1.2587 42662TIP3 H238050 6.526 9.914 19.252 0.0340 -0.7885 -1.1510 42663TIP3 OH238051 5.798 10.441 2.493 0.0819 0.3747 -0.0075 42663TIP3 H138052 5.754 10.522 2.465 -1.0309 -0.4215 -0.6616 42663TIP3 H238053 5.884 10.469 2.523 0.4403 1.5980 -1.9853 42664TIP3 OH238054 4.565 3.540 21.463 -0.7563 -0.5561 0.1633 42664TIP3 H138055 4.488 3.520 21.409 0.9641 -2.5868 -1.7108 42664TIP3 H238056 4.544 3.502 21.549 -1.9905 -0.6752 -0.1653 42665TIP3 OH238057 7.807 3.674 21.975 -0.1129 -0.1728 -0.0274 42665TIP3 H138058 7.802 3.634 22.062 0.5209 1.0834 0.6041 42665TIP3 H238059 7.881 3.735 21.981 -1.0350 1.0674 -0.9729 42666TIP3 OH238060 3.506 5.198 20.251 0.6722 -0.2712 0.0357 42666TIP3 H138061 3.488 5.164 20.339 -2.1934 1.6499 0.3376 42666TIP3 H238062 3.500 5.121 20.194 -0.9282 -1.0494 1.1693 42667TIP3 OH238063 7.555 1.889 2.677 -0.5045 -0.0698 0.1656 42667TIP3 H138064 7.525 1.951 2.611 -0.9656 -1.1267 -0.6499 42667TIP3 H238065 7.543 1.803 2.636 -0.2069 -0.7153 1.3909 42668TIP3 OH238066 11.077 3.360 1.542 0.5528 0.3872 0.0388 42668TIP3 H138067 11.137 3.362 1.468 -0.2515 0.7018 -0.6107 42668TIP3 H238068 11.000 3.408 1.513 -0.1757 -0.3181 0.7365 42669TIP3 OH238069 8.962 5.570 2.413 -0.2848 0.0471 0.0245 42669TIP3 H138070 8.973 5.649 2.360 -2.0627 0.8266 0.7367 42669TIP3 H238071 8.949 5.499 2.350 -0.6187 0.6642 -0.6043 42670TIP3 OH238072 1.668 0.720 1.000 -0.0724 -0.4976 -0.6334 42670TIP3 H138073 1.577 0.689 0.998 -0.8713 1.6940 -0.9136 42670TIP3 H238074 1.692 0.730 0.908 -0.5775 1.5844 -0.5880 42671TIP3 OH238075 10.186 6.340 3.030 0.2996 -0.3705 -0.5367 42671TIP3 H138076 10.100 6.318 3.066 -0.0027 -1.0121 -1.5913 42671TIP3 H238077 10.238 6.368 3.105 -1.3469 1.7349 -0.1090 42672TIP3 OH238078 11.386 4.746 1.479 0.5057 -0.0825 0.2252 42672TIP3 H138079 11.381 4.804 1.403 -5.6909 0.8881 0.9216 42672TIP3 H238080 11.406 4.804 1.552 -3.3864 1.1066 0.5594 42673TIP3 OH238081 4.361 3.407 0.157 -0.6351 -0.2801 0.0755 42673TIP3 H138082 4.324 3.469 0.095 -3.5941 -1.7071 0.2778 42673TIP3 H238083 4.328 3.435 0.242 0.3386 -0.5163 0.5492 42674TIP3 OH238084 6.571 1.273 18.847 0.1779 -0.1251 -0.6419 42674TIP3 H138085 6.637 1.217 18.887 0.4632 0.3247 -0.4742 42674TIP3 H238086 6.488 1.244 18.885 0.3881 -0.0528 -0.1235 42675TIP3 OH238087 3.571 0.867 22.521 -0.5533 -0.3368 0.5587 42675TIP3 H138088 3.625 0.801 22.475 -1.0186 0.2017 -0.8036 42675TIP3 H238089 3.482 0.833 22.515 -1.0913 1.2207 -1.8066 42676TIP3 OH238090 8.002 9.394 22.498 0.7175 0.1626 0.3325 42676TIP3 H138091 8.000 9.484 22.465 -0.3869 0.6396 1.6136 42676TIP3 H238092 8.033 9.403 22.589 -0.7293 -0.5591 0.9287 42677TIP3 OH238093 6.562 9.720 0.784 -0.5032 0.5199 -0.5738 42677TIP3 H138094 6.637 9.774 0.760 0.2309 0.3190 1.0879 42677TIP3 H238095 6.500 9.782 0.823 0.3579 0.2591 1.3749 42678TIP3 OH238096 9.792 9.028 0.819 -0.4093 0.2099 0.0117 42678TIP3 H138097 9.870 8.974 0.813 -0.7959 -0.6548 1.9065 42678TIP3 H238098 9.722 8.967 0.841 -1.0587 1.3143 1.2015 42679TIP3 OH238099 5.418 0.061 1.204 0.2998 -0.0599 -0.0969 42679TIP3 H138100 5.503 0.067 1.160 0.5634 -1.0962 0.2558 42679TIP3 H238101 5.368 -0.002 1.153 0.0504 -0.0973 0.1900 42680TIP3 OH238102 7.813 5.310 22.498 0.3096 0.4483 0.1420 42680TIP3 H138103 7.807 5.272 22.410 -1.4953 0.6491 0.1389 42680TIP3 H238104 7.804 5.235 22.557 2.2727 0.2138 0.1972 42681TIP3 OH238105 3.887 6.994 1.797 0.1017 -0.5447 0.6589 42681TIP3 H138106 3.959 6.976 1.858 2.4164 0.3575 -1.5719 42681TIP3 H238107 3.857 7.082 1.821 1.4702 0.0983 0.1820 42682TIP3 OH238108 1.979 0.915 2.752 -0.2975 0.1146 -0.1779 42682TIP3 H138109 1.941 0.901 2.838 -1.0646 1.2367 -0.3128 42682TIP3 H238110 1.906 0.905 2.691 0.5647 -2.5089 -0.9091 42683TIP3 OH238111 9.013 10.648 21.675 -0.1158 -0.0605 0.4414 42683TIP3 H138112 9.033 10.639 21.769 -1.2597 0.5030 0.7526 42683TIP3 H238113 9.069 10.720 21.646 -0.2270 0.1956 0.8442 42684TIP3 OH238114 6.455 8.677 3.045 -0.3165 -0.4474 0.2732 42684TIP3 H138115 6.513 8.691 2.970 0.4777 -0.2584 0.9057 42684TIP3 H238116 6.485 8.594 3.082 -0.6796 -0.5202 0.4021 42685TIP3 OH238117 11.043 6.857 3.081 0.2912 -0.5893 -0.2232 42685TIP3 H138118 10.978 6.837 3.014 0.5619 -1.2106 -0.3119 42685TIP3 H238119 11.010 6.936 3.123 0.2512 -0.0501 -1.2453 42686TIP3 OH238120 1.831 8.949 1.277 0.7293 -0.4172 0.2794 42686TIP3 H138121 1.744 8.963 1.241 0.7148 -1.8760 -0.3048 42686TIP3 H238122 1.833 9.004 1.356 -0.2218 0.6614 -0.4018 42687TIP3 OH238123 0.384 1.006 21.313 -0.0222 -0.2221 -0.0976 42687TIP3 H138124 0.316 0.943 21.288 -0.2632 -0.6660 1.5316 42687TIP3 H238125 0.465 0.954 21.315 0.1041 -0.0471 -0.5254 42688TIP3 OH238126 11.174 9.936 2.419 -0.1015 -0.1213 0.2304 42688TIP3 H138127 11.082 9.943 2.394 0.0501 -1.9822 -1.0651 42688TIP3 H238128 11.222 9.969 2.343 0.3079 -1.1652 0.0194 42689TIP3 OH238129 3.464 7.111 3.023 -0.0565 0.6301 0.1442 42689TIP3 H138130 3.522 7.054 2.972 0.4102 -0.5546 1.8948 42689TIP3 H238131 3.491 7.200 2.999 3.1911 0.1665 1.5251 42690TIP3 OH238132 10.017 8.418 19.983 0.2194 0.1115 -0.4433 42690TIP3 H138133 10.112 8.421 19.996 0.7285 -0.8191 -3.2119 42690TIP3 H238134 9.994 8.505 19.951 0.0603 0.4052 0.4290 42691TIP3 OH238135 11.487 8.327 21.576 0.1504 0.0947 0.5616 42691TIP3 H138136 11.468 8.414 21.611 -0.1199 0.1204 0.3552 42691TIP3 H238137 11.401 8.288 21.562 0.2710 -0.1648 0.5516 42692TIP3 OH238138 0.769 4.136 18.573 -0.0952 0.1189 -0.3051 42692TIP3 H138139 0.834 4.083 18.527 -0.6488 0.5716 -1.6815 42692TIP3 H238140 0.807 4.152 18.659 2.0067 1.0425 -1.3207 42693TIP3 OH238141 8.376 2.349 3.355 -0.2837 0.1565 -0.4264 42693TIP3 H138142 8.374 2.266 3.404 -0.5788 -0.5441 -1.5729 42693TIP3 H238143 8.284 2.366 3.334 -0.2480 0.9166 0.0092 42694TIP3 OH238144 7.586 1.962 20.381 -0.2867 -0.1342 -0.4116 42694TIP3 H138145 7.665 2.014 20.374 -1.1949 1.3584 -0.0625 42694TIP3 H238146 7.615 1.872 20.367 1.1945 0.5353 -2.0348 42695TIP3 OH238147 9.227 1.810 21.476 -0.2381 -0.1392 -0.3206 42695TIP3 H138148 9.147 1.848 21.438 -0.3175 -0.3524 -0.3681 42695TIP3 H238149 9.214 1.715 21.468 -2.0800 -0.4611 3.7075 42696TIP3 OH238150 6.831 6.533 0.649 0.7784 -0.5583 0.7146 42696TIP3 H138151 6.865 6.533 0.739 0.1607 -2.4037 0.9972 42696TIP3 H238152 6.739 6.560 0.658 0.0819 -2.7997 0.9866 42697TIP3 OH238153 6.075 1.142 3.389 -0.6273 0.7769 -0.1453 42697TIP3 H138154 6.053 1.055 3.423 -3.7843 1.4360 -0.1651 42697TIP3 H238155 6.087 1.128 3.295 -0.3581 0.2621 -0.0394 42698TIP3 OH238156 2.925 9.768 2.082 -0.1338 0.2335 0.1023 42698TIP3 H138157 2.861 9.838 2.099 -1.8590 -0.2762 -3.2484 42698TIP3 H238158 2.871 9.691 2.064 1.5225 -0.7930 -0.7032 42699TIP3 OH238159 10.881 3.510 0.101 0.1763 0.3043 -0.2109 42699TIP3 H138160 10.944 3.547 0.039 0.7144 1.3943 0.9480 42699TIP3 H238161 10.934 3.487 0.178 -0.6141 -0.2003 0.1908 42700TIP3 OH238162 9.160 2.708 2.226 -0.1400 0.4476 -0.2548 42700TIP3 H138163 9.110 2.752 2.295 -0.1928 -0.0015 -0.0046 42700TIP3 H238164 9.227 2.772 2.202 -0.4578 0.8180 -0.1680 42701TIP3 OH238165 6.382 8.063 22.071 0.2810 0.3647 0.0509 42701TIP3 H138166 6.381 8.159 22.075 1.3865 0.3517 2.3405 42701TIP3 H238167 6.336 8.036 22.151 0.3248 -1.0167 -0.3825 42702TIP3 OH238168 2.054 8.751 20.333 -0.0228 -0.1750 -0.4544 42702TIP3 H138169 2.095 8.822 20.382 0.3519 -1.2965 0.9430 42702TIP3 H238170 2.118 8.680 20.335 -1.2521 -1.3343 0.1987 42703TIP3 OH238171 8.753 6.281 20.468 0.1855 0.0526 0.0807 42703TIP3 H138172 8.715 6.291 20.555 -0.3531 -0.0698 -0.1386 42703TIP3 H238173 8.741 6.188 20.448 0.0962 0.1326 -0.2255 42704TIP3 OH238174 6.467 0.106 3.801 0.7858 -0.2014 0.1514 42704TIP3 H138175 6.533 0.043 3.770 -0.1553 -0.2340 -2.0047 42704TIP3 H238176 6.482 0.112 3.895 3.2993 -0.8462 -0.1194 42705TIP3 OH238177 10.442 11.590 4.296 -0.0787 -0.2177 0.3904 42705TIP3 H138178 10.516 11.624 4.246 -0.6866 0.4460 -0.0785 42705TIP3 H238179 10.474 11.508 4.334 1.4345 0.8359 1.5096 42706TIP3 OH238180 0.009 8.071 1.676 -0.0193 -0.2437 0.4575 42706TIP3 H138181 -0.020 8.074 1.584 -1.2718 -2.2574 0.7433 42706TIP3 H238182 0.088 8.017 1.675 0.3098 0.2246 0.5136 42707TIP3 OH238183 5.343 11.483 3.555 -0.1648 0.1090 0.3829 42707TIP3 H138184 5.305 11.395 3.554 0.8175 -0.3863 2.1367 42707TIP3 H238185 5.359 11.503 3.463 -1.1454 -1.2010 -0.1181 42708TIP3 OH238186 11.162 8.353 2.793 0.0339 -0.4536 -0.0219 42708TIP3 H138187 11.080 8.312 2.819 -1.1931 -0.0837 -2.8645 42708TIP3 H238188 11.230 8.291 2.818 -1.1219 -0.9683 1.9899 42709TIP3 OH238189 0.935 10.534 21.258 -0.2589 0.0157 -0.2530 42709TIP3 H138190 0.987 10.556 21.336 2.6622 -0.2431 -2.0004 42709TIP3 H238191 0.979 10.579 21.186 -3.4481 1.0731 -1.7224 42710TIP3 OH238192 4.485 0.495 0.781 0.0576 0.0491 0.2631 42710TIP3 H138193 4.422 0.535 0.721 0.3933 -1.9292 -1.5438 42710TIP3 H238194 4.445 0.506 0.868 -0.5664 2.7765 -0.2891 42711TIP3 OH238195 9.334 1.500 19.936 -0.1121 1.0218 0.1028 42711TIP3 H138196 9.240 1.519 19.936 -0.0298 1.9678 -2.8400 42711TIP3 H238197 9.339 1.408 19.910 -0.2105 0.1435 2.9060 42712TIP3 OH238198 4.262 3.530 1.365 0.0257 0.0715 -0.3873 42712TIP3 H138199 4.347 3.486 1.363 -0.8624 -1.8204 0.7055 42712TIP3 H238200 4.226 3.517 1.277 1.9239 3.3221 -1.8196 42713TIP3 OH238201 11.336 10.065 19.658 -0.3237 -0.5354 -0.4081 42713TIP3 H138202 11.413 10.095 19.707 0.5545 -3.3618 0.1633 42713TIP3 H238203 11.263 10.080 19.717 -0.2647 2.0407 -0.8867 42714TIP3 OH238204 4.737 5.404 2.324 0.2722 0.1352 0.5824 42714TIP3 H138205 4.735 5.326 2.379 1.0903 -0.0849 0.3073 42714TIP3 H238206 4.646 5.417 2.296 0.1959 -0.9267 0.3262 42715TIP3 OH238207 8.551 9.711 21.392 -0.1975 -0.6525 0.1194 42715TIP3 H138208 8.466 9.734 21.429 -0.1618 -0.0502 -0.1648 42715TIP3 H238209 8.531 9.646 21.324 -0.3043 -1.4259 0.8735 42716TIP3 OH238210 7.805 9.159 1.671 0.2268 0.3618 -0.3666 42716TIP3 H138211 7.801 9.123 1.582 -1.6374 1.1630 -0.6578 42716TIP3 H238212 7.817 9.253 1.659 2.4512 0.2189 0.3324 42717TIP3 OH238213 8.655 9.362 22.428 -0.7926 0.4406 0.0467 42717TIP3 H138214 8.721 9.428 22.448 -0.1927 -0.4737 1.2022 42717TIP3 H238215 8.599 9.403 22.362 0.7414 1.3573 -0.7570 42718TIP3 OH238216 0.590 8.261 20.051 0.8061 0.2816 0.0524 42718TIP3 H138217 0.591 8.329 19.983 -0.1369 -1.5510 -1.9165 42718TIP3 H238218 0.509 8.212 20.035 3.5840 -4.3133 -1.8949 42719TIP3 OH238219 10.110 3.360 0.858 -0.0902 0.3218 0.1573 42719TIP3 H138220 10.094 3.320 0.943 -0.0859 -1.5474 -0.6926 42719TIP3 H238221 10.202 3.389 0.862 -0.3623 1.1304 1.0967 42720TIP3 OH238222 3.716 3.876 0.424 -0.0196 -0.1106 0.6201 42720TIP3 H138223 3.757 3.962 0.430 0.4875 -0.1621 -1.3544 42720TIP3 H238224 3.627 3.894 0.393 0.0924 -0.2769 0.1874 42721TIP3 OH238225 10.595 6.649 19.163 0.3108 0.2392 -0.2390 42721TIP3 H138226 10.570 6.612 19.079 -0.3819 0.0621 0.0420 42721TIP3 H238227 10.619 6.574 19.217 1.2147 0.3863 -0.4167 42722TIP3 OH238228 5.346 4.787 1.266 0.3812 -0.2445 -0.1608 42722TIP3 H138229 5.278 4.795 1.333 0.6035 0.6888 -0.0327 42722TIP3 H238230 5.428 4.797 1.315 0.5856 -0.5927 -0.4287 42723TIP3 OH238231 2.700 6.024 19.838 -0.3523 -0.0417 -0.1069 42723TIP3 H138232 2.677 6.094 19.899 -3.1619 1.5763 -2.6876 42723TIP3 H238233 2.758 5.966 19.887 0.0552 2.7165 3.0031 42724TIP3 OH238234 3.475 0.391 21.154 0.3190 0.3247 0.6649 42724TIP3 H138235 3.415 0.398 21.080 0.6239 -0.8062 0.2913 42724TIP3 H238236 3.424 0.347 21.222 0.5413 -0.1651 0.5264 42725TIP3 OH238237 10.829 8.052 21.841 -0.0772 -0.5767 0.8064 42725TIP3 H138238 10.752 8.086 21.795 0.0383 0.0777 1.0706 42725TIP3 H238239 10.855 8.125 21.898 1.9784 0.0219 -0.7782 42726TIP3 OH238240 7.749 8.072 20.229 -0.2695 0.3573 0.1915 42726TIP3 H138241 7.842 8.075 20.206 -0.7453 0.2594 -1.9545 42726TIP3 H238242 7.728 7.979 20.232 -0.0897 0.3447 1.7498 42727TIP3 OH238243 5.371 9.572 0.354 -0.3615 -0.7186 0.1296 42727TIP3 H138244 5.336 9.534 0.435 -0.1206 -0.3377 0.4172 42727TIP3 H238245 5.408 9.498 0.306 -0.4751 -0.9393 0.3833 42728TIP3 OH238246 0.095 8.692 19.094 -0.3352 -0.1711 -0.3602 42728TIP3 H138247 0.188 8.675 19.079 -0.4643 -0.3186 -1.0261 42728TIP3 H238248 0.070 8.630 19.163 0.0110 -0.2652 -0.3173 42729TIP3 OH238249 4.850 9.813 20.066 0.2616 0.1111 -0.2986 42729TIP3 H138250 4.823 9.882 20.127 2.0545 -0.1323 0.8402 42729TIP3 H238251 4.924 9.771 20.109 0.2668 -1.4518 -1.7308 42730TIP3 OH238252 7.221 8.390 20.306 -0.2142 0.5108 -0.0222 42730TIP3 H138253 7.228 8.378 20.212 -0.3545 1.0831 -0.1046 42730TIP3 H238254 7.308 8.367 20.340 0.2985 1.7767 -0.4445 42731TIP3 OH238255 4.300 8.058 19.902 -0.0712 -0.0096 -0.4268 42731TIP3 H138256 4.233 8.000 19.864 -0.7895 0.6435 -0.1770 42731TIP3 H238257 4.262 8.145 19.896 0.2190 0.2236 0.9035 42732TIP3 OH238258 11.391 6.600 0.277 -0.0445 0.0381 -0.0705 42732TIP3 H138259 11.330 6.658 0.321 -0.3630 -0.9709 0.8632 42732TIP3 H238260 11.347 6.515 0.275 1.0189 -0.5335 -0.0440 42733TIP3 OH238261 8.360 8.503 18.418 -0.0722 0.5318 -0.3243 42733TIP3 H138262 8.368 8.585 18.370 -0.5016 0.3687 -0.6776 42733TIP3 H238263 8.450 8.483 18.445 -0.1277 1.8205 0.9701 42734TIP3 OH238264 6.581 8.910 0.411 0.4843 0.3862 -0.2681 42734TIP3 H138265 6.642 8.903 0.484 -0.1091 1.1634 0.3270 42734TIP3 H238266 6.594 9.000 0.378 0.6591 0.0853 -1.0428 42735TIP3 OH238267 8.128 10.402 21.933 0.0207 0.6445 -0.3275 42735TIP3 H138268 8.158 10.492 21.926 0.2836 0.5113 -0.9906 42735TIP3 H238269 8.208 10.349 21.934 -0.1402 0.3963 -0.2893 42736TIP3 OH238270 0.190 0.587 2.616 0.4792 0.3122 -0.4341 42736TIP3 H138271 0.268 0.577 2.671 0.1326 1.0495 0.2040 42736TIP3 H238272 0.118 0.598 2.678 0.1205 1.4935 -1.0263 42737TIP3 OH238273 9.999 7.265 2.956 -0.2172 0.2430 -0.4403 42737TIP3 H138274 10.059 7.314 3.013 0.7104 -1.3204 0.0150 42737TIP3 H238275 10.053 7.239 2.882 -0.9875 0.8421 -1.2205 42738TIP3 OH238276 7.031 0.915 1.450 0.2280 0.4105 -0.1670 42738TIP3 H138277 7.057 0.860 1.523 -1.0314 -1.2178 -0.8732 42738TIP3 H238278 6.953 0.962 1.481 -0.9791 -1.1162 -0.7588 42739TIP3 OH238279 4.413 3.997 20.150 0.4867 -0.2128 0.5317 42739TIP3 H138280 4.344 4.010 20.084 1.3920 -0.5689 -0.5167 42739TIP3 H238281 4.449 4.085 20.164 -0.7238 0.1411 1.7602 42740TIP3 OH238282 7.788 4.917 0.071 0.1824 -0.0823 0.2742 42740TIP3 H138283 7.791 5.002 0.114 -1.0208 -1.0780 2.4801 42740TIP3 H238284 7.695 4.899 0.057 0.4785 -0.4204 -1.5500 42741TIP3 OH238285 11.267 0.348 1.632 -0.5197 0.5711 -0.1662 42741TIP3 H138286 11.336 0.320 1.573 -1.1565 0.7457 -1.0141 42741TIP3 H238287 11.208 0.272 1.638 -1.6197 1.2684 -1.5304 42742TIP3 OH238288 5.953 8.985 3.597 0.1444 -0.7160 0.0475 42742TIP3 H138289 5.874 8.933 3.579 0.0210 -0.3878 -0.3674 42742TIP3 H238290 6.025 8.927 3.572 0.0173 -0.8000 -0.1338 42743TIP3 OH238291 0.214 4.751 2.384 -0.8011 -0.4434 0.1959 42743TIP3 H138292 0.151 4.684 2.357 -0.8395 -0.4883 0.3962 42743TIP3 H238293 0.161 4.830 2.396 -0.4656 0.2240 -2.1861 42744TIP3 OH238294 5.493 5.234 3.582 0.4767 0.0067 0.4469 42744TIP3 H138295 5.549 5.164 3.548 -1.0694 -0.5464 -1.1727 42744TIP3 H238296 5.513 5.239 3.675 0.1333 -3.1274 0.7788 42745TIP3 OH238297 4.071 2.236 19.629 -0.2959 -0.2452 0.1437 42745TIP3 H138298 3.990 2.286 19.632 0.5123 1.4867 -2.7716 42745TIP3 H238299 4.072 2.198 19.540 0.6182 -2.9328 1.1979 42746TIP3 OH238300 4.800 4.296 2.699 -0.3739 -0.1352 -0.4162 42746TIP3 H138301 4.744 4.338 2.633 -1.1983 0.6721 0.7695 42746TIP3 H238302 4.777 4.339 2.781 2.1263 0.3592 0.1083 42747TIP3 OH238303 5.687 6.871 2.604 -0.3594 -0.4698 0.1425 42747TIP3 H138304 5.658 6.954 2.566 2.5932 0.6164 -0.0183 42747TIP3 H238305 5.717 6.819 2.530 -1.4640 -1.4171 0.3278 42748TIP3 OH238306 8.106 11.254 19.428 0.9561 -0.0991 -0.0508 42748TIP3 H138307 8.108 11.349 19.433 -1.7603 0.0318 0.5614 42748TIP3 H238308 8.014 11.233 19.408 1.4452 -2.5912 -0.0839 42749TIP3 OH238309 9.392 8.329 1.269 0.1681 0.2431 0.6502 42749TIP3 H138310 9.480 8.292 1.281 0.3932 1.3105 2.9368 42749TIP3 H238311 9.407 8.419 1.239 -0.1544 0.3221 0.7197 42750TIP3 OH238312 9.731 1.540 18.899 0.0793 -0.2133 -0.0709 42750TIP3 H138313 9.683 1.574 18.824 0.5311 -1.0001 -0.7437 42750TIP3 H238314 9.822 1.568 18.884 -0.1624 1.4965 1.3242 42751TIP3 OH238315 1.007 4.636 19.232 0.3188 0.0440 -1.1096 42751TIP3 H138316 0.974 4.705 19.288 -1.0898 -0.8556 -0.7690 42751TIP3 H238317 0.952 4.641 19.153 -1.0422 -1.7392 -0.3614 42752TIP3 OH238318 4.033 9.948 0.459 -0.3809 0.3875 0.4748 42752TIP3 H138319 3.975 9.919 0.529 -1.1237 0.4394 -0.1060 42752TIP3 H238320 3.994 10.029 0.427 -0.0845 0.3355 -0.0363 42753TIP3 OH238321 6.271 6.096 19.662 -0.2001 -0.1339 0.1481 42753TIP3 H138322 6.356 6.135 19.682 -1.6909 2.0516 3.0348 42753TIP3 H238323 6.284 6.051 19.579 3.8546 -0.2886 0.6754 42754TIP3 OH238324 11.182 0.667 19.930 -0.0754 0.1017 0.1806 42754TIP3 H138325 11.210 0.691 20.018 0.7849 -0.0266 -0.0478 42754TIP3 H238326 11.229 0.586 19.911 -1.1436 -0.5005 0.0342 42755TIP3 OH238327 6.953 10.946 0.273 0.4759 -0.1714 -0.0300 42755TIP3 H138328 6.894 10.995 0.215 -0.8187 0.6022 1.8291 42755TIP3 H238329 6.900 10.872 0.302 1.1684 -0.6426 0.0375 42756TIP3 OH238330 9.656 9.828 21.649 -0.1656 0.4944 -0.0586 42756TIP3 H138331 9.657 9.915 21.688 1.7107 0.6465 -0.3232 42756TIP3 H238332 9.745 9.795 21.662 -0.3651 -0.7187 -1.4083 42757TIP3 OH238333 10.630 1.624 0.241 0.1176 0.4464 -0.2991 42757TIP3 H138334 10.586 1.663 0.165 -3.2901 0.1250 1.2910 42757TIP3 H238335 10.680 1.695 0.279 0.8717 0.9384 -2.0850 42758TIP3 OH238336 0.409 7.903 19.175 -0.6741 -0.1032 -0.0728 42758TIP3 H138337 0.465 7.938 19.243 1.5981 -0.0065 -1.8587 42758TIP3 H238338 0.359 7.833 19.218 -0.0093 0.5454 1.8500 42759TIP3 OH238339 6.326 11.443 2.699 0.2779 -0.4646 0.4167 42759TIP3 H138340 6.411 11.421 2.661 0.5783 -0.1592 0.9093 42759TIP3 H238341 6.262 11.412 2.634 0.7848 0.2649 -0.4573 42760TIP3 OH238342 4.617 10.022 19.840 -0.1352 0.0235 0.2444 42760TIP3 H138343 4.634 10.115 19.826 1.5608 -0.2794 0.1076 42760TIP3 H238344 4.544 10.002 19.781 -2.0326 1.7223 1.8885 42761TIP3 OH238345 1.811 10.659 22.079 -0.0209 0.6063 0.6494 42761TIP3 H138346 1.734 10.686 22.129 0.5301 0.0284 1.8672 42761TIP3 H238347 1.796 10.567 22.058 -0.7014 1.0903 -1.1865 42762TIP3 OH238348 6.934 0.554 19.475 0.8755 -0.0156 -0.4067 42762TIP3 H138349 6.893 0.634 19.443 1.2938 0.0731 -0.7350 42762TIP3 H238350 6.904 0.486 19.414 -0.5504 -0.3725 0.6430 42763TIP3 OH238351 3.457 6.503 1.595 0.1820 0.5766 0.2175 42763TIP3 H138352 3.505 6.554 1.531 0.7069 1.3716 1.2324 42763TIP3 H238353 3.429 6.425 1.546 -0.3510 1.6394 -1.2599 42764TIP3 OH238354 7.139 5.647 1.174 0.2569 0.0710 0.4756 42764TIP3 H138355 7.062 5.648 1.118 -0.1058 1.9520 0.9469 42764TIP3 H238356 7.213 5.641 1.114 -0.1564 1.2069 -0.1707 42765TIP3 OH238357 11.332 4.201 1.126 -0.6725 0.0324 0.2127 42765TIP3 H138358 11.424 4.193 1.152 -0.0774 0.4102 -1.6328 42765TIP3 H238359 11.283 4.158 1.196 0.9016 -0.1169 1.2573 42766TIP3 OH238360 11.316 8.293 20.411 -0.1059 -0.9319 0.1281 42766TIP3 H138361 11.328 8.368 20.353 -0.3766 0.1093 1.3699 42766TIP3 H238362 11.386 8.301 20.476 -0.2776 -1.6258 0.4188 42767TIP3 OH238363 1.742 11.504 18.610 -0.1072 -0.1060 0.3536 42767TIP3 H138364 1.745 11.444 18.535 -2.2773 0.8775 -0.6025 42767TIP3 H238365 1.801 11.576 18.585 2.6735 -1.7945 1.5954 42768TIP3 OH238366 7.595 1.759 22.129 -0.4040 0.0339 -0.4614 42768TIP3 H138367 7.591 1.682 22.073 0.3972 0.5204 -1.2105 42768TIP3 H238368 7.660 1.737 22.196 -0.0810 0.0972 -0.7496 42769TIP3 OH238369 7.087 3.910 20.193 0.0586 0.1722 0.4215 42769TIP3 H138370 7.097 3.831 20.141 -0.4841 -0.2894 1.0076 42769TIP3 H238371 7.018 3.960 20.148 -0.7163 -0.4236 0.9150 42770TIP3 OH238372 8.128 1.865 0.655 -0.2435 -0.8376 -0.3612 42770TIP3 H138373 8.074 1.787 0.660 -0.2697 -0.8479 -0.7299 42770TIP3 H238374 8.070 1.933 0.622 -0.6763 -0.2076 1.6161 42771TIP3 OH238375 2.217 0.875 1.722 0.3883 -0.4472 -0.1064 42771TIP3 H138376 2.305 0.836 1.725 0.2001 -0.8494 1.7190 42771TIP3 H238377 2.217 0.927 1.642 2.7736 0.6461 0.4961 42772TIP3 OH238378 2.195 5.788 0.483 -0.0680 0.4173 -0.4391 42772TIP3 H138379 2.242 5.769 0.564 -3.4727 -1.4690 1.3314 42772TIP3 H238380 2.263 5.795 0.416 2.8449 1.2796 2.4079 42773TIP3 OH238381 4.084 8.558 0.722 -0.2110 0.7654 -0.0680 42773TIP3 H138382 4.086 8.543 0.628 1.3736 1.0755 -0.1172 42773TIP3 H238383 4.157 8.618 0.738 0.2681 -0.1819 1.4955 42774TIP3 OH238384 7.333 7.364 3.787 -0.0410 0.0402 -0.1493 42774TIP3 H138385 7.396 7.295 3.768 -0.5728 -0.6094 0.4054 42774TIP3 H238386 7.362 7.438 3.734 0.6095 -0.5632 -0.6518 42775TIP3 OH238387 7.176 3.377 20.267 -0.2417 -0.0127 -0.4789 42775TIP3 H138388 7.093 3.419 20.242 0.0106 0.6033 -0.3205 42775TIP3 H238389 7.198 3.416 20.352 1.4325 1.7046 -1.6082 42776TIP3 OH238390 8.651 5.230 0.117 0.4942 -0.4820 0.2938 42776TIP3 H138391 8.705 5.150 0.115 0.3119 -0.5983 0.0127 42776TIP3 H238392 8.702 5.292 0.169 1.0218 -0.5021 -0.1954 42777TIP3 OH238393 2.776 9.511 3.403 -0.7760 -0.4255 0.3011 42777TIP3 H138394 2.795 9.593 3.449 -0.6329 0.5842 -1.4645 42777TIP3 H238395 2.862 9.470 3.391 -0.7685 -0.4825 0.5433 42778TIP3 OH238396 1.716 11.040 0.710 0.1778 0.2253 -0.6485 42778TIP3 H138397 1.686 11.129 0.728 -2.9445 -0.9049 0.4415 42778TIP3 H238398 1.734 11.039 0.616 1.4566 2.2541 -0.4833 42779TIP3 OH238399 6.756 0.444 0.209 -1.0385 0.4235 0.1586 42779TIP3 H138400 6.819 0.433 0.280 -0.4598 3.0037 0.1325 42779TIP3 H238401 6.807 0.427 0.129 -1.2628 -0.7705 0.2448 42780TIP3 OH238402 1.666 9.910 0.576 0.3746 -0.3225 0.1390 42780TIP3 H138403 1.736 9.883 0.517 0.6928 1.7143 -0.5083 42780TIP3 H238404 1.616 9.974 0.526 1.4045 2.4788 2.3834 42781TIP3 OH238405 11.400 2.121 20.384 -0.2436 0.2484 -0.2284 42781TIP3 H138406 11.448 2.199 20.358 0.7381 -0.6417 -1.1520 42781TIP3 H238407 11.339 2.152 20.451 0.7500 1.6351 0.0720 42782TIP3 OH238408 5.140 7.669 22.117 0.2206 0.1650 -0.2203 42782TIP3 H138409 5.121 7.582 22.083 1.8610 0.4622 -2.0800 42782TIP3 H238410 5.128 7.661 22.211 0.5154 -2.1320 -0.3222 42783TIP3 OH238411 2.159 8.805 0.428 0.0742 0.1366 0.5216 42783TIP3 H138412 2.201 8.887 0.403 -0.3555 0.6170 1.3528 42783TIP3 H238413 2.066 8.820 0.414 -0.1889 0.4105 2.3036 42784TIP3 OH238414 8.718 3.606 18.959 -0.1882 0.4937 -0.5100 42784TIP3 H138415 8.743 3.517 18.935 1.1076 0.3621 1.1268 42784TIP3 H238416 8.716 3.605 19.055 0.5403 2.4085 -0.4316 42785TIP3 OH238417 7.455 8.782 21.079 0.1893 -0.3157 -0.2675 42785TIP3 H138418 7.383 8.782 21.017 0.5649 0.6547 -0.7174 42785TIP3 H238419 7.430 8.717 21.145 -0.8291 -0.3871 -0.7100 42786TIP3 OH238420 5.090 5.234 21.408 0.0265 -0.2996 -0.1801 42786TIP3 H138421 5.006 5.279 21.412 -0.3901 -1.0035 -0.8451 42786TIP3 H238422 5.145 5.281 21.471 0.1813 2.3705 -2.0899 42787TIP3 OH238423 2.535 9.792 19.899 -0.3714 -0.7683 0.5001 42787TIP3 H138424 2.504 9.720 19.954 1.8054 -0.6418 2.0310 42787TIP3 H238425 2.524 9.760 19.809 -0.7668 -2.4316 1.1051 42788TIP3 OH238426 7.908 8.887 2.819 -0.1661 0.4134 -0.2645 42788TIP3 H138427 7.843 8.822 2.793 0.5966 -0.1157 -0.8885 42788TIP3 H238428 7.913 8.947 2.745 1.8408 -0.9662 -1.3305 42789TIP3 OH238429 6.001 6.696 3.406 0.5925 -0.0727 -0.3820 42789TIP3 H138430 6.060 6.655 3.343 -2.2970 -1.6090 -2.3519 42789TIP3 H238431 5.946 6.624 3.437 -0.9169 1.4003 0.5482 42790TIP3 OH238432 6.720 0.728 0.106 0.0527 0.1923 -0.4420 42790TIP3 H138433 6.702 0.634 0.099 0.1958 0.1551 -0.3357 42790TIP3 H238434 6.768 0.736 0.189 -2.4262 0.7224 1.0386 42791TIP3 OH238435 9.232 6.821 10.599 0.1863 -0.3753 0.2088 42791TIP3 H138436 9.218 6.841 10.506 0.8164 -1.5047 -0.1542 42791TIP3 H238437 9.244 6.906 10.640 1.0919 0.0849 -0.9519 42792TIP3 OH238438 4.557 1.952 0.125 0.5085 -0.4528 0.0822 42792TIP3 H138439 4.647 1.966 0.153 0.4414 1.2549 -0.4291 42792TIP3 H238440 4.534 2.032 0.077 -0.8563 -1.3840 -0.8994 42793TIP3 OH238441 7.335 0.198 18.676 1.1183 -0.1401 0.4658 42793TIP3 H138442 7.252 0.199 18.724 2.5047 -0.1275 3.0442 42793TIP3 H238443 7.319 0.254 18.601 -0.5762 1.7121 2.0655 42794TIP3 OH238444 8.006 5.642 22.149 -0.1229 -0.1751 -0.1708 42794TIP3 H138445 7.979 5.732 22.131 -1.4985 -0.6295 -0.4727 42794TIP3 H238446 8.072 5.649 22.218 1.4951 1.2381 -1.7414 42795TIP3 OH238447 6.058 1.192 0.195 -0.6076 0.1352 -0.2948 42795TIP3 H138448 6.132 1.162 0.247 0.2454 0.6404 -1.1809 42795TIP3 H238449 6.046 1.124 0.129 -1.7190 -0.5307 0.5493 42796TIP3 OH238450 6.808 0.935 19.167 -0.4516 0.3327 -0.5750 42796TIP3 H138451 6.904 0.927 19.161 -0.6484 -2.4526 -1.6206 42796TIP3 H238452 6.784 0.869 19.232 -1.7427 0.2344 -1.1370 42797TIP3 OH238453 10.186 5.937 9.965 0.4777 -0.2168 0.4107 42797TIP3 H138454 10.240 5.930 9.886 -1.0170 1.0627 -0.7871 42797TIP3 H238455 10.197 5.853 10.009 -0.0530 -1.7254 -2.1144 42798TIP3 OH238456 8.149 4.973 22.132 0.4041 -0.0699 0.3598 42798TIP3 H138457 8.205 4.935 22.201 -0.8995 -3.4768 -0.2637 42798TIP3 H238458 8.068 4.923 22.137 -1.2447 2.2750 -1.1469 42799TIP3 OH238459 6.375 8.114 21.116 0.2757 0.1580 -0.3421 42799TIP3 H138460 6.313 8.044 21.136 0.2557 -0.1559 -1.4602 42799TIP3 H238461 6.386 8.110 21.021 1.3444 0.7780 -0.2558 42800TIP3 OH238462 10.079 2.359 2.171 0.0249 -0.2150 0.3162 42800TIP3 H138463 10.111 2.448 2.153 -0.4445 0.3215 1.9642 42800TIP3 H238464 10.117 2.305 2.101 0.3739 1.2577 -0.6729 42801TIP3 OH238465 6.091 0.466 21.039 -0.2628 0.5673 0.3638 42801TIP3 H138466 6.182 0.453 21.066 0.3839 3.9013 0.1647 42801TIP3 H238467 6.090 0.552 20.998 -3.2386 -0.0505 -1.1194 42802TIP3 OH238468 3.902 6.673 21.560 -0.8864 0.3091 0.2926 42802TIP3 H138469 3.897 6.747 21.499 -1.3947 1.2901 1.4722 42802TIP3 H238470 3.811 6.647 21.574 -0.7720 0.0847 0.6338 42803TIP3 OH238471 10.878 8.506 0.693 0.2876 0.1192 0.7737 42803TIP3 H138472 10.828 8.491 0.774 -0.2503 0.6180 0.5460 42803TIP3 H238473 10.820 8.561 0.640 1.1327 0.8253 0.5554 42804TIP3 OH238474 2.898 11.169 0.357 -0.4974 -0.5184 -0.7117 42804TIP3 H138475 2.957 11.123 0.416 -3.4359 -1.7048 1.5898 42804TIP3 H238476 2.909 11.262 0.379 0.9394 -0.6471 -0.8444 42805TIP3 OH238477 1.684 0.195 21.426 0.4531 0.1474 0.0045 42805TIP3 H138478 1.602 0.244 21.424 1.2459 1.5340 -2.0228 42805TIP3 H238479 1.695 0.163 21.336 2.3510 0.3959 0.1034 42806TIP3 OH238480 1.004 8.134 3.633 0.8528 -0.2980 0.1350 42806TIP3 H138481 1.010 8.140 3.728 -1.5685 -0.1462 0.3499 42806TIP3 H238482 0.979 8.043 3.616 -0.0041 -0.0121 -0.2253 42807TIP3 OH238483 8.652 5.290 13.712 0.0537 -0.2839 0.3447 42807TIP3 H138484 8.669 5.332 13.796 1.1828 0.7817 -0.3678 42807TIP3 H238485 8.731 5.239 13.694 1.7281 2.7341 -1.8710 42808TIP3 OH238486 4.081 9.335 20.040 -0.0830 -0.1197 -0.2192 42808TIP3 H138487 4.102 9.335 20.133 -0.4535 -0.4730 -0.1340 42808TIP3 H238488 4.057 9.426 20.021 -1.2139 -0.2943 0.3093 42809TIP3 OH238489 1.844 5.377 19.227 0.2881 -0.0099 -0.0111 42809TIP3 H138490 1.814 5.367 19.136 1.1510 1.6233 -0.5066 42809TIP3 H238491 1.923 5.430 19.221 0.0437 0.6298 1.7395 42810TIP3 OH238492 1.544 1.688 20.598 0.3998 0.1240 0.1733 42810TIP3 H138493 1.494 1.622 20.551 -0.1137 0.2608 0.5227 42810TIP3 H238494 1.488 1.765 20.598 0.0905 -0.0768 1.5919 42811TIP3 OH238495 8.755 5.114 19.523 0.4846 0.0435 0.3279 42811TIP3 H138496 8.819 5.165 19.573 1.4249 0.7307 -1.4715 42811TIP3 H238497 8.805 5.041 19.487 -0.1354 -0.3532 0.2462 42812TIP3 OH238498 10.724 2.196 3.478 -0.3246 0.3184 -0.2877 42812TIP3 H138499 10.648 2.251 3.496 -0.5835 0.3864 -1.4718 42812TIP3 H238500 10.716 2.123 3.539 -1.6073 0.0897 -0.6874 42813TIP3 OH238501 7.564 1.544 20.008 0.6568 0.9212 0.2371 42813TIP3 H138502 7.658 1.532 19.998 0.5579 0.5725 -0.3083 42813TIP3 H238503 7.531 1.555 19.919 0.3339 2.2774 0.4953 42814TIP3 OH238504 4.303 3.973 1.536 0.6835 -0.8201 -0.0329 42814TIP3 H138505 4.371 4.025 1.493 0.8036 0.2917 1.4161 42814TIP3 H238506 4.349 3.927 1.607 -0.0285 -0.1744 0.8676 42815TIP3 OH238507 4.297 4.727 1.548 -0.0037 -0.6275 0.1597 42815TIP3 H138508 4.229 4.728 1.616 -0.0374 -2.9626 0.2339 42815TIP3 H238509 4.257 4.681 1.475 1.1562 -1.1425 -0.1660 42816TIP3 OH238510 5.881 4.770 1.186 0.5313 0.1002 0.1103 42816TIP3 H138511 5.950 4.755 1.121 -0.0406 3.5563 -1.5436 42816TIP3 H238512 5.809 4.714 1.158 1.1056 -0.1607 -0.8892 42817TIP3 OH238513 8.126 4.123 0.900 0.9446 0.1542 -0.5179 42817TIP3 H138514 8.107 4.118 0.806 0.3465 -0.5127 -0.3634 42817TIP3 H238515 8.049 4.164 0.938 0.3966 -1.2596 -0.0798 42818TIP3 OH238516 3.763 8.854 19.931 -0.0484 0.1591 -0.7060 42818TIP3 H138517 3.793 8.941 19.956 1.2060 -0.6579 0.8473 42818TIP3 H238518 3.668 8.857 19.942 0.0406 1.1534 -0.0910 42819TIP3 OH238519 4.134 1.970 1.227 0.4390 -0.3949 0.0381 42819TIP3 H138520 4.082 2.050 1.219 0.2584 -0.4836 0.3228 42819TIP3 H238521 4.122 1.926 1.142 2.1507 0.8333 -0.9113 42820TIP3 OH238522 1.675 11.550 19.328 -0.2627 0.8656 0.6890 42820TIP3 H138523 1.615 11.583 19.261 -0.7275 -0.2637 0.5154 42820TIP3 H238524 1.632 11.572 19.411 -0.6603 0.5547 0.5718 42821TIP3 OH238525 0.363 3.299 21.262 -0.4092 -0.0808 -0.1746 42821TIP3 H138526 0.376 3.379 21.210 0.6604 0.0929 0.3228 42821TIP3 H238527 0.268 3.290 21.270 -0.5424 1.1104 -0.2899 42822TIP3 OH238528 3.215 7.884 0.702 -0.1156 -0.0643 0.2116 42822TIP3 H138529 3.283 7.892 0.635 -0.2825 2.0118 0.2277 42822TIP3 H238530 3.180 7.796 0.690 2.1567 -0.9849 -0.1666 42823TIP3 OH238531 4.175 1.806 21.790 0.3855 0.5198 -0.7574 42823TIP3 H138532 4.174 1.744 21.717 -2.2654 1.6547 -1.8299 42823TIP3 H238533 4.119 1.878 21.760 -0.7565 1.0859 2.3498 42824TIP3 OH238534 10.225 9.107 3.555 -0.0157 0.2694 0.4014 42824TIP3 H138535 10.274 9.149 3.626 0.0521 1.4291 -0.3061 42824TIP3 H238536 10.141 9.152 3.554 0.5862 1.4610 -1.3149 42825TIP3 OH238537 5.541 10.370 0.699 -0.6266 -0.3501 -0.5126 42825TIP3 H138538 5.617 10.424 0.677 -0.5357 -0.5128 -0.5949 42825TIP3 H238539 5.559 10.339 0.788 -1.6290 1.4396 0.3741 42826TIP3 OH238540 1.049 11.055 3.223 0.0158 0.3931 0.4776 42826TIP3 H138541 1.143 11.067 3.238 0.1355 0.9274 -0.6017 42826TIP3 H238542 1.015 11.022 3.307 1.5072 -1.8802 0.2529 42827TIP3 OH238543 1.573 1.127 2.806 0.1328 -0.6584 -0.1231 42827TIP3 H138544 1.612 1.080 2.879 -0.3233 -0.6290 0.1470 42827TIP3 H238545 1.582 1.219 2.829 1.9432 -0.5408 -1.1254 42828TIP3 OH238546 4.625 0.504 19.473 -0.9820 -0.5736 -0.1767 42828TIP3 H138547 4.572 0.535 19.547 -0.5267 -1.1851 0.4210 42828TIP3 H238548 4.714 0.530 19.494 -0.9968 0.2129 -1.0516 42829TIP3 OH238549 2.333 10.847 20.531 -0.0834 -0.1751 -0.1400 42829TIP3 H138550 2.258 10.855 20.590 0.2694 2.3081 0.0845 42829TIP3 H238551 2.297 10.859 20.443 -0.5340 -3.4033 -0.5237 42830TIP3 OH238552 1.978 1.468 2.133 0.5014 -0.1694 0.2902 42830TIP3 H138553 2.005 1.377 2.138 -0.8370 -0.5329 2.1181 42830TIP3 H238554 1.923 1.473 2.055 1.0702 -0.7787 -0.1555 42831TIP3 OH238555 7.991 2.027 21.793 -0.2266 0.3427 0.2652 42831TIP3 H138556 8.048 2.103 21.806 0.1251 0.4501 -1.5415 42831TIP3 H238557 7.996 1.978 21.875 0.4151 1.6947 1.0648 42832TIP3 OH238558 3.025 0.178 0.208 0.7948 0.5420 -0.7667 42832TIP3 H138559 3.117 0.167 0.231 0.1915 -0.5800 1.3570 42832TIP3 H238560 2.986 0.091 0.217 0.1359 0.1178 -5.2352 42833TIP3 OH238561 2.400 3.283 2.769 0.3082 -0.0066 -0.1830 42833TIP3 H138562 2.344 3.356 2.795 0.3263 0.0173 -0.2109 42833TIP3 H238563 2.389 3.218 2.838 0.7512 0.2675 0.1532 42834TIP3 OH238564 6.184 3.683 18.849 0.6430 -0.0408 0.0308 42834TIP3 H138565 6.179 3.761 18.904 0.1714 -0.9337 1.3112 42834TIP3 H238566 6.263 3.638 18.878 1.7254 0.6727 -1.7221 42835TIP3 OH238567 3.533 3.362 1.647 0.1020 0.2096 0.4467 42835TIP3 H138568 3.531 3.458 1.653 -1.3322 0.3363 -1.4679 42835TIP3 H238569 3.478 3.333 1.719 0.9552 0.7804 1.3606 42836TIP3 OH238570 4.883 2.115 2.875 0.1423 0.1635 0.4679 42836TIP3 H138571 4.966 2.147 2.912 -0.3146 -0.4526 2.1197 42836TIP3 H238572 4.859 2.181 2.810 0.6981 1.6428 1.7048 42837TIP3 OH238573 9.045 1.494 3.044 0.4516 0.3119 0.1091 42837TIP3 H138574 9.047 1.450 2.959 0.6172 -0.5737 0.5629 42837TIP3 H238575 9.004 1.431 3.103 -0.9151 1.4425 0.4057 42838TIP3 OH238576 10.336 8.864 1.336 0.3003 0.0807 -0.0246 42838TIP3 H138577 10.428 8.881 1.353 0.5741 -0.2079 -1.1150 42838TIP3 H238578 10.291 8.887 1.417 1.1944 1.3356 0.1343 42839TIP3 OH238579 6.652 5.309 22.493 -0.2695 0.4418 -0.4325 42839TIP3 H138580 6.746 5.291 22.486 -0.5024 -0.4496 -1.5627 42839TIP3 H238581 6.638 5.328 22.586 0.6681 -1.4759 0.1400 42840TIP3 OH238582 0.980 9.379 21.159 0.1582 -0.4215 0.3587 42840TIP3 H138583 0.934 9.409 21.081 1.1642 -1.5930 -0.7361 42840TIP3 H238584 0.970 9.284 21.157 2.2509 -0.6888 0.2756 42841TIP3 OH238585 9.851 5.637 0.870 0.4357 0.2257 0.6738 42841TIP3 H138586 9.761 5.669 0.863 1.2108 2.5636 0.5383 42841TIP3 H238587 9.900 5.712 0.904 3.0737 0.5011 -3.1507 42842TIP3 OH238588 4.589 6.134 0.161 0.4750 1.0580 0.2662 42842TIP3 H138589 4.516 6.196 0.167 -0.7551 -0.2050 -0.8275 42842TIP3 H238590 4.632 6.157 0.078 1.3599 1.8156 0.9214 42843TIP3 OH238591 6.215 1.730 0.138 0.4392 0.2638 -0.2179 42843TIP3 H138592 6.123 1.755 0.153 0.8235 1.3308 0.5234 42843TIP3 H238593 6.211 1.639 0.110 -0.8478 0.2849 -0.1746 42844TIP3 OH238594 10.711 5.970 21.305 -0.3268 0.2600 -0.1022 42844TIP3 H138595 10.669 5.909 21.245 -0.0203 0.3837 -0.4491 42844TIP3 H238596 10.651 5.976 21.380 -0.6286 -0.0244 -0.3210 42845TIP3 OH238597 8.658 10.043 1.060 0.2138 0.1618 0.0818 42845TIP3 H138598 8.701 9.982 1.120 -0.9877 -1.0475 -0.2407 42845TIP3 H238599 8.711 10.122 1.065 0.1343 0.1430 2.7872 42846TIP3 OH238600 1.900 7.291 20.255 0.4162 0.7161 0.8577 42846TIP3 H138601 1.834 7.312 20.320 -0.5820 -1.0181 0.4652 42846TIP3 H238602 1.913 7.373 20.207 -1.2212 1.1742 1.1311 42847TIP3 OH238603 8.906 7.341 19.168 -0.1006 -0.6124 0.1771 42847TIP3 H138604 8.878 7.427 19.200 0.7161 -0.0136 -0.6685 42847TIP3 H238605 8.824 7.299 19.140 -0.4894 -0.0330 0.4237 42848TIP3 OH238606 2.341 4.870 1.209 -0.0244 -0.1731 0.1697 42848TIP3 H138607 2.281 4.937 1.243 0.0361 -0.4157 0.7731 42848TIP3 H238608 2.335 4.879 1.114 -1.9051 -0.9397 0.1547 42849TIP3 OH238609 4.664 7.839 22.074 0.4154 -0.2696 -0.2186 42849TIP3 H138610 4.701 7.782 22.006 -2.0154 -2.5373 0.2072 42849TIP3 H238611 4.726 7.832 22.147 0.5498 -1.8635 -0.4425 42850TIP3 OH238612 6.186 1.438 0.420 -0.1425 -0.0019 -0.0718 42850TIP3 H138613 6.173 1.440 0.325 -1.2335 -2.3014 -0.0434 42850TIP3 H238614 6.209 1.347 0.440 -2.6103 -0.3020 2.1005 42851TIP3 OH238615 11.086 2.786 19.865 -0.4102 -0.1643 0.0454 42851TIP3 H138616 11.094 2.695 19.894 0.2638 -0.8828 -2.1667 42851TIP3 H238617 11.171 2.825 19.884 -1.2095 0.5252 2.4637 42852TIP3 OH238618 3.874 0.737 20.894 -1.0147 0.4807 -0.5054 42852TIP3 H138619 3.807 0.749 20.961 -0.1955 -0.4160 0.5055 42852TIP3 H238620 3.921 0.658 20.920 0.9513 1.5030 -0.7090 42853TIP3 OH238621 10.304 1.564 20.694 -0.0067 0.3915 0.1170 42853TIP3 H138622 10.351 1.645 20.672 0.8381 -0.4398 -1.2943 42853TIP3 H238623 10.317 1.553 20.788 1.2359 1.0540 0.0364 42854TIP3 OH238624 10.517 1.381 19.238 0.0589 0.0097 0.1595 42854TIP3 H138625 10.484 1.419 19.157 0.0817 -2.1601 -0.9314 42854TIP3 H238626 10.600 1.341 19.214 1.7018 2.0231 2.0095 42855TIP3 OH238627 10.391 4.063 21.328 0.0252 0.2852 -0.5121 42855TIP3 H138628 10.383 4.028 21.239 2.9432 0.4591 -0.9140 42855TIP3 H238629 10.450 4.138 21.320 1.9157 -0.8267 1.8034 42856TIP3 OH238630 6.569 10.165 18.728 0.1072 -0.2331 -0.7066 42856TIP3 H138631 6.505 10.144 18.659 0.8711 -0.7544 -1.2714 42856TIP3 H238632 6.516 10.203 18.798 -0.5944 1.1193 -1.9048 42857TIP3 OH238633 6.196 2.490 1.633 -0.6592 0.6076 -0.4140 42857TIP3 H138634 6.229 2.492 1.723 0.7989 0.9173 -0.9312 42857TIP3 H238635 6.100 2.489 1.643 -0.5341 -0.7286 1.1547 42858TIP3 OH238636 5.037 7.832 3.253 0.1847 -0.4295 -0.7187 42858TIP3 H138637 5.093 7.773 3.203 0.3627 0.3143 -1.4303 42858TIP3 H238638 5.087 7.914 3.256 0.7613 -0.7949 1.7582 42859TIP3 OH238639 7.338 11.252 21.636 -0.3218 -0.2103 0.1989 42859TIP3 H138640 7.365 11.323 21.577 -0.7749 0.1060 0.3626 42859TIP3 H238641 7.399 11.258 21.709 1.6611 -1.9975 -1.2009 42860TIP3 OH238642 5.750 3.777 1.437 0.1027 -0.1785 0.2989 42860TIP3 H138643 5.805 3.854 1.423 0.0429 -0.1123 0.4272 42860TIP3 H238644 5.728 3.747 1.349 0.4098 -0.2517 0.2475 42861TIP3 OH238645 5.333 2.920 3.555 -0.4752 0.1957 0.5322 42861TIP3 H138646 5.302 2.935 3.465 -1.7869 2.8390 1.3036 42861TIP3 H238647 5.428 2.931 3.550 -0.5574 0.5449 -0.5216 42862TIP3 OH238648 3.570 3.402 20.699 -0.3446 -0.0480 -0.5621 42862TIP3 H138649 3.485 3.404 20.654 -0.6076 -0.5403 -0.1061 42862TIP3 H238650 3.584 3.493 20.726 -0.8374 -0.0033 -0.4390 42863TIP3 OH238651 1.999 7.821 1.296 0.1883 0.5676 0.8921 42863TIP3 H138652 2.057 7.884 1.337 -0.7964 0.1608 3.0731 42863TIP3 H238653 1.917 7.829 1.344 -1.8925 1.5854 -2.4534 42864TIP3 OH238654 10.880 4.256 0.715 -0.3928 0.5629 -0.2971 42864TIP3 H138655 10.838 4.272 0.799 1.6162 1.3982 0.6258 42864TIP3 H238656 10.931 4.336 0.698 0.6004 -0.2692 -1.4417 42865TIP3 OH238657 1.785 11.072 1.907 -0.5700 -0.2097 -0.5288 42865TIP3 H138658 1.718 11.119 1.857 0.3033 1.8977 0.1673 42865TIP3 H238659 1.816 11.004 1.847 -0.9287 0.9825 -2.1429 42866TIP3 OH238660 8.222 3.619 0.660 -0.3212 0.2890 -0.2659 42866TIP3 H138661 8.185 3.672 0.731 1.3032 -0.9679 1.6539 42866TIP3 H238662 8.170 3.538 0.662 -0.0915 0.1410 -0.3105 42867TIP3 OH238663 8.105 10.095 2.635 0.5533 0.0686 -0.1485 42867TIP3 H138664 8.019 10.086 2.593 1.8104 -2.2768 -2.5418 42867TIP3 H238665 8.085 10.114 2.726 -2.5237 -0.6597 -0.5530 42868TIP3 OH238666 6.420 5.489 20.235 0.1512 0.3726 0.0597 42868TIP3 H138667 6.382 5.403 20.218 -0.4029 0.6759 -0.2391 42868TIP3 H238668 6.346 5.544 20.259 0.0208 1.5491 -2.7071 42869TIP3 OH238669 0.593 1.576 0.724 0.0421 -0.0822 0.2285 42869TIP3 H138670 0.557 1.647 0.670 -1.3247 -0.3564 0.7351 42869TIP3 H238671 0.557 1.496 0.686 -0.1951 -0.3393 0.9616 42870TIP3 OH238672 11.085 6.947 21.041 0.5654 -0.0950 -0.3646 42870TIP3 H138673 11.043 6.948 20.955 -2.4235 2.6428 0.9339 42870TIP3 H238674 11.032 6.886 21.093 0.4350 0.5983 0.3333 42871TIP3 OH238675 0.887 5.591 0.835 -0.0020 -0.0826 0.0342 42871TIP3 H138676 0.951 5.577 0.904 0.2047 -1.1955 -0.3660 42871TIP3 H238677 0.939 5.611 0.757 -0.2472 1.7026 0.2802 42872TIP3 OH238678 1.793 3.329 1.575 -0.3889 0.1635 0.0933 42872TIP3 H138679 1.823 3.281 1.653 1.2933 0.6794 -0.1775 42872TIP3 H238680 1.770 3.261 1.512 1.0236 -0.3175 0.0559 42873TIP3 OH238681 6.536 9.900 21.342 0.0338 -0.2511 0.1697 42873TIP3 H138682 6.482 9.856 21.408 1.2600 -0.5977 0.9873 42873TIP3 H238683 6.571 9.977 21.388 -0.7176 0.6460 -0.7247 42874TIP3 OH238684 7.736 5.843 0.682 0.1136 -0.0099 0.1495 42874TIP3 H138685 7.659 5.884 0.722 0.3719 2.0936 -1.3126 42874TIP3 H238686 7.810 5.888 0.723 0.4190 0.8252 -1.2597 42875TIP3 OH238687 3.727 4.056 2.922 -0.5579 0.2629 -0.0506 42875TIP3 H138688 3.784 4.133 2.923 -0.1159 -0.0024 -1.9670 42875TIP3 H238689 3.665 4.073 2.851 0.3107 -1.6371 -1.3594 42876TIP3 OH238690 4.022 0.732 0.317 -0.1706 0.2834 0.0075 42876TIP3 H138691 4.011 0.759 0.408 -0.4553 -0.0225 0.0646 42876TIP3 H238692 3.935 0.740 0.279 -0.0558 0.3921 -0.2338 42877TIP3 OH238693 1.866 0.942 21.987 0.1214 -0.1770 -0.3208 42877TIP3 H138694 1.915 1.005 22.041 1.1725 0.0015 -1.4580 42877TIP3 H238695 1.919 0.863 21.988 0.4332 -0.0027 -1.5081 42878TIP3 OH238696 9.098 1.778 21.972 -0.4207 -0.5288 -0.3388 42878TIP3 H138697 9.017 1.797 21.924 -0.8771 -0.6889 0.3442 42878TIP3 H238698 9.077 1.800 22.063 0.8285 0.9741 -0.3844 42879TIP3 OH238699 8.577 8.801 20.620 0.9755 0.5106 0.4240 42879TIP3 H138700 8.662 8.845 20.620 1.4035 -0.2767 1.5482 42879TIP3 H238701 8.514 8.872 20.630 1.5564 1.0225 0.5220 42880TIP3 OH238702 4.246 0.852 0.227 0.2261 0.3228 0.2720 42880TIP3 H138703 4.171 0.814 0.273 0.0326 2.4280 1.9047 42880TIP3 H238704 4.208 0.921 0.173 0.8613 0.5657 0.1325 42881TIP3 OH238705 9.170 3.190 20.052 -0.4603 0.1195 -0.2482 42881TIP3 H138706 9.166 3.286 20.056 0.0572 0.2404 -1.7369 42881TIP3 H238707 9.253 3.168 20.094 -1.0317 0.2267 0.9752 42882TIP3 OH238708 4.343 9.768 0.039 -0.0725 -0.3078 -0.7323 42882TIP3 H138709 4.292 9.721 -0.028 0.8363 0.5100 -2.0417 42882TIP3 H238710 4.287 9.768 0.116 -1.2990 -0.9919 -1.5908 42883TIP3 OH238711 6.305 4.256 0.226 0.0342 -0.4440 -0.1371 42883TIP3 H138712 6.337 4.178 0.180 -1.7212 -0.9881 -0.4870 42883TIP3 H238713 6.303 4.230 0.318 0.5078 -0.4266 -0.1181 42884TIP3 OH238714 2.501 2.750 0.401 -0.4219 0.3790 0.3903 42884TIP3 H138715 2.425 2.716 0.448 2.0376 -0.9268 3.9044 42884TIP3 H238716 2.549 2.801 0.467 2.0409 0.6672 -1.4780 42885TIP3 OH238717 1.735 2.109 20.019 0.9182 0.7381 0.3969 42885TIP3 H138718 1.655 2.107 20.071 1.1041 1.5293 0.7216 42885TIP3 H238719 1.723 2.183 19.959 1.9884 1.7764 1.4120 42886TIP3 OH238720 10.413 10.475 0.891 -0.3011 -0.3322 -0.2889 42886TIP3 H138721 10.318 10.479 0.880 -0.4009 1.1674 0.7882 42886TIP3 H238722 10.444 10.435 0.810 -1.7095 0.8955 -1.5176 42887TIP3 OH238723 9.122 6.002 22.153 0.1865 0.0906 0.1492 42887TIP3 H138724 9.190 5.984 22.218 -1.5569 -0.0682 2.0392 42887TIP3 H238725 9.074 5.920 22.146 0.8123 -0.1717 -2.0588 42888TIP3 OH238726 7.003 4.094 0.083 -0.0850 -0.2539 -0.6919 42888TIP3 H138727 7.021 4.081 -0.010 -1.6678 1.0401 -1.2096 42888TIP3 H238728 7.047 4.176 0.105 -0.8751 0.1689 -0.6605 42889TIP3 OH238729 8.099 5.175 19.918 0.3040 0.1883 0.1721 42889TIP3 H138730 8.133 5.098 19.874 -0.2105 1.3750 -2.4890 42889TIP3 H238731 8.167 5.242 19.906 -0.2970 0.8265 0.2579 42890TIP3 OH238732 2.412 4.465 1.524 0.2398 -0.0891 0.2717 42890TIP3 H138733 2.483 4.504 1.574 1.6880 -0.8174 -1.1540 42890TIP3 H238734 2.449 4.385 1.487 -1.4732 -0.7545 -0.1143 42891TIP3 OH238735 4.633 6.411 1.102 0.1587 0.4168 -0.2556 42891TIP3 H138736 4.688 6.348 1.055 0.7115 1.2363 -0.7335 42891TIP3 H238737 4.694 6.460 1.156 -0.0018 1.6505 -1.1374 42892TIP3 OH238738 4.524 1.988 21.228 -0.0173 -0.3955 0.1646 42892TIP3 H138739 4.579 1.939 21.167 -2.3696 -1.3838 -1.3181 42892TIP3 H238740 4.496 1.922 21.293 -1.1385 -0.4529 -0.3530 42893TIP3 OH238741 7.042 1.286 21.014 0.8057 0.1694 -0.2003 42893TIP3 H138742 7.074 1.329 20.934 0.6082 -0.1079 -0.4307 42893TIP3 H238743 7.121 1.254 21.057 0.8763 -0.0794 -0.5158 42894TIP3 OH238744 4.606 5.313 20.835 -0.2173 -0.1725 -0.2441 42894TIP3 H138745 4.556 5.278 20.908 -0.3965 -2.7140 -1.4660 42894TIP3 H238746 4.673 5.247 20.818 0.4086 0.7881 -1.7942 42895TIP3 OH238747 0.217 1.324 21.974 -0.5643 -0.0019 -0.3518 42895TIP3 H138748 0.220 1.276 22.056 1.4619 -0.7459 -0.7834 42895TIP3 H238749 0.215 1.256 21.906 -0.7228 0.5706 -0.9323 42896TIP3 OH238750 5.160 1.277 19.501 0.1795 -0.3568 -0.5094 42896TIP3 H138751 5.065 1.267 19.507 0.1102 -0.8547 -1.9887 42896TIP3 H238752 5.195 1.192 19.528 0.1950 -0.2791 -0.2819 42897TIP3 OH238753 5.757 7.381 3.483 0.3070 0.0783 0.0332 42897TIP3 H138754 5.844 7.341 3.489 -0.6327 -1.8617 2.0232 42897TIP3 H238755 5.766 7.465 3.528 0.8045 -0.8671 1.8016 42898TIP3 OH238756 5.076 5.429 3.683 -0.0937 -0.1248 -0.0737 42898TIP3 H138757 5.052 5.337 3.694 -0.2383 -0.1647 -0.7005 42898TIP3 H238758 5.171 5.429 3.679 0.1595 0.1081 3.1443 42899TIP3 OH238759 3.819 9.845 0.601 0.1917 0.1243 -0.1510 42899TIP3 H138760 3.737 9.863 0.647 0.6499 -1.1098 1.2101 42899TIP3 H238761 3.801 9.764 0.552 -0.3217 1.4738 -2.2949 42900TIP3 OH238762 9.429 4.904 0.955 -0.0124 -0.5217 0.5244 42900TIP3 H138763 9.405 4.863 0.872 -0.9137 -0.6475 0.8317 42900TIP3 H238764 9.506 4.856 0.984 -0.4700 -1.3692 0.3865 42901TIP3 OH238765 11.146 5.873 21.976 0.4328 0.7606 0.2939 42901TIP3 H138766 11.140 5.819 22.055 0.8658 -1.5611 -1.1556 42901TIP3 H238767 11.193 5.951 22.003 -0.8162 0.7651 2.6622 42902TIP3 OH238768 3.949 0.959 21.497 0.2672 -0.0184 0.1949 42902TIP3 H138769 3.976 0.869 21.516 1.3837 0.2931 0.0974 42902TIP3 H238770 3.957 1.005 21.581 1.1924 0.3567 -0.0934 42903TIP3 OH238771 8.150 10.419 3.655 0.4895 -0.2826 -0.6755 42903TIP3 H138772 8.057 10.437 3.666 0.7115 1.3385 -1.1525 42903TIP3 H238773 8.181 10.487 3.595 1.5925 -1.9804 -2.1655 42904TIP3 OH238774 4.437 10.450 20.470 0.0159 -0.2617 0.0674 42904TIP3 H138775 4.467 10.540 20.483 -1.2676 -0.0810 2.2906 42904TIP3 H238776 4.462 10.429 20.380 2.1841 1.5762 0.1512 42905TIP3 OH238777 0.343 6.261 20.917 -0.0785 -0.1573 0.1335 42905TIP3 H138778 0.321 6.327 20.851 -0.9061 0.4612 0.9994 42905TIP3 H238779 0.326 6.177 20.874 1.6604 0.1136 -1.2260 42906TIP3 OH238780 1.030 4.889 1.895 0.2967 -0.4351 -0.0641 42906TIP3 H138781 1.095 4.834 1.851 0.7382 0.1306 -0.1239 42906TIP3 H238782 1.080 4.964 1.928 0.2817 -1.5120 2.6820 42907TIP3 OH238783 9.066 8.114 2.587 0.0035 -0.1650 -0.1949 42907TIP3 H138784 9.148 8.156 2.615 0.6358 -0.7485 -1.1146 42907TIP3 H238785 9.044 8.157 2.505 -0.3538 -0.3550 -0.1993 42908TIP3 OH238786 2.748 2.359 18.904 0.4372 -0.1450 0.3259 42908TIP3 H138787 2.747 2.292 18.835 0.4711 0.3578 -0.1768 42908TIP3 H238788 2.798 2.320 18.975 2.3228 0.1466 -0.7766 42909TIP3 OH238789 10.461 2.736 2.050 -0.0441 0.0603 0.2679 42909TIP3 H138790 10.523 2.715 2.120 1.0567 0.7521 -0.4604 42909TIP3 H238791 10.452 2.831 2.054 -0.8828 -0.0086 0.1958 42910TIP3 OH238792 0.639 7.007 22.269 0.1622 0.5188 0.2090 42910TIP3 H138793 0.599 6.920 22.269 1.5987 -0.1984 1.4910 42910TIP3 H238794 0.682 7.015 22.183 1.8055 -0.9668 0.8263 42911TIP3 OH238795 9.293 1.488 0.850 -0.7461 0.0849 -0.1419 42911TIP3 H138796 9.227 1.484 0.919 0.9349 1.9372 1.7356 42911TIP3 H238797 9.368 1.442 0.886 -0.5419 -0.8817 -1.7121 42912TIP3 OH238798 4.995 10.135 20.159 -0.1512 -0.1044 -0.1296 42912TIP3 H138799 4.994 10.069 20.229 1.6643 1.5174 1.5599 42912TIP3 H238800 4.938 10.205 20.192 0.1597 0.3672 -0.5911 42913TIP3 OH238801 0.390 4.702 21.141 -0.3934 -0.1302 0.1350 42913TIP3 H138802 0.464 4.701 21.079 -1.8782 -0.5491 -1.7219 42913TIP3 H238803 0.386 4.793 21.171 0.9132 -0.1166 0.3495 42914TIP3 OH238804 3.919 2.366 18.831 -0.1486 -0.1423 -0.4304 42914TIP3 H138805 3.970 2.331 18.905 -0.2217 1.0371 0.1968 42914TIP3 H238806 3.924 2.297 18.765 1.4020 -0.5017 0.0061 42915TIP3 OH238807 10.272 0.190 18.596 0.1763 -0.1788 0.4939 42915TIP3 H138808 10.362 0.173 18.625 0.3155 -2.6420 -1.1339 42915TIP3 H238809 10.217 0.138 18.654 0.1064 -1.3696 -0.5953 42916TIP3 OH238810 8.299 10.976 1.132 -0.1841 0.1166 -0.8963 42916TIP3 H138811 8.263 11.018 1.054 1.3807 2.2661 -0.5534 42916TIP3 H238812 8.365 11.038 1.165 2.0717 -2.4577 -0.1207 42917TIP3 OH238813 8.555 7.936 19.927 -0.4633 0.2679 0.2074 42917TIP3 H138814 8.650 7.941 19.937 -0.5261 0.8406 0.5640 42917TIP3 H238815 8.521 8.007 19.982 -1.0545 0.6075 -0.5720 42918TIP3 OH238816 7.744 6.644 20.829 0.2382 -0.6128 0.1187 42918TIP3 H138817 7.709 6.699 20.899 -0.5314 -0.3402 -0.4713 42918TIP3 H238818 7.678 6.647 20.760 1.0672 -0.7418 -0.7001 42919TIP3 OH238819 0.941 6.459 22.109 0.0320 0.0778 0.2866 42919TIP3 H138820 0.870 6.520 22.130 -0.9993 -0.0357 -2.5070 42919TIP3 H238821 0.899 6.373 22.107 1.3715 -0.8355 3.6525 42920TIP3 OH238822 6.152 0.951 0.878 0.4776 0.0730 -0.1217 42920TIP3 H138823 6.239 0.916 0.896 -0.1257 -1.3863 0.0699 42920TIP3 H238824 6.103 0.877 0.842 -0.3228 1.1994 -1.4631 42921TIP3 OH238825 11.530 3.981 3.141 0.2007 -0.5329 -0.5199 42921TIP3 H138826 11.470 3.950 3.209 0.7118 1.1195 0.7568 42921TIP3 H238827 11.617 3.971 3.178 0.5580 -0.5905 -1.3547 42922TIP3 OH238828 5.589 5.876 3.389 -0.1070 -0.4262 0.1684 42922TIP3 H138829 5.616 5.802 3.334 -0.5033 0.3055 -1.0182 42922TIP3 H238830 5.594 5.841 3.478 -1.8284 -2.3927 -0.4392 42923TIP3 OH238831 9.059 2.094 21.895 -0.0967 0.0848 0.2601 42923TIP3 H138832 9.115 2.154 21.847 1.6429 -0.9442 0.9377 42923TIP3 H238833 9.116 2.054 21.961 -1.3288 -1.8529 0.2361 42924TIP3 OH238834 2.654 1.391 1.414 0.7032 -0.0991 -0.0710 42924TIP3 H138835 2.583 1.438 1.456 -0.5012 -0.3347 -1.7460 42924TIP3 H238836 2.698 1.344 1.485 -1.9502 -1.4276 0.8184 42925TIP3 OH238837 0.058 7.398 21.668 -0.7675 0.1548 -0.0213 42925TIP3 H138838 0.021 7.485 21.654 -0.1784 0.5568 0.8094 42925TIP3 H238839 -0.013 7.346 21.705 -0.9912 0.4214 -0.0769 42926TIP3 OH238840 6.082 8.264 21.013 0.0789 -0.1422 -0.1289 42926TIP3 H138841 5.992 8.285 20.990 0.7392 2.4801 -0.5578 42926TIP3 H238842 6.089 8.170 20.994 -2.8416 -0.7046 1.0249 42927TIP3 OH238843 4.810 2.885 0.053 -0.0407 0.1508 -0.0067 42927TIP3 H138844 4.739 2.824 0.032 -0.8275 0.2753 2.0443 42927TIP3 H238845 4.771 2.972 0.045 0.2687 0.2789 -0.1591 42928TIP3 OH238846 0.608 4.459 18.777 -0.3306 -0.0718 -0.5296 42928TIP3 H138847 0.683 4.508 18.743 1.0482 -1.0301 0.9283 42928TIP3 H238848 0.593 4.496 18.864 -1.7734 0.2968 -0.9171 42929TIP3 OH238849 0.395 6.007 21.159 0.0138 -0.0980 0.0215 42929TIP3 H138850 0.461 5.984 21.225 1.0738 0.9228 -0.6367 42929TIP3 H238851 0.396 6.103 21.157 -1.9953 -0.0382 0.4644 42930TIP3 OH238852 7.344 2.523 21.521 -0.2610 0.2527 -0.1557 42930TIP3 H138853 7.318 2.615 21.526 0.4794 0.4321 0.7175 42930TIP3 H238854 7.438 2.524 21.541 -0.2135 -0.6824 -0.2926 42931TIP3 OH238855 4.640 0.230 0.083 0.3257 -0.1443 0.5806 42931TIP3 H138856 4.679 0.318 0.089 0.0130 0.2816 -2.2028 42931TIP3 H238857 4.548 0.246 0.061 0.5508 -1.0987 -1.2576 42932TIP3 OH238858 3.858 1.533 0.615 -0.6440 -0.5454 0.1849 42932TIP3 H138859 3.907 1.464 0.569 -1.3780 -1.2406 0.4214 42932TIP3 H238860 3.886 1.614 0.573 2.3906 -0.6331 1.7185 42933TIP3 OH238861 0.477 2.360 21.837 0.0268 0.4455 0.0758 42933TIP3 H138862 0.514 2.351 21.749 0.9469 0.4120 0.4550 42933TIP3 H238863 0.452 2.452 21.844 0.1258 0.4887 -0.1449 42934TIP3 OH238864 7.532 10.685 21.279 0.1324 0.1626 0.0450 42934TIP3 H138865 7.619 10.668 21.316 -1.3897 -1.2120 3.4881 42934TIP3 H238866 7.476 10.617 21.318 -2.5268 1.0075 -1.9885 42935TIP3 OH238867 1.356 5.771 22.219 0.3637 -0.6855 -0.0015 42935TIP3 H138868 1.397 5.840 22.272 0.6903 -0.6916 -0.2440 42935TIP3 H238869 1.297 5.726 22.279 0.7486 -0.7037 0.3664 42936TIP3 OH238870 4.461 0.159 0.765 0.0879 0.8281 -0.2510 42936TIP3 H138871 4.403 0.182 0.693 -1.6353 -0.8002 0.5121 42936TIP3 H238872 4.547 0.150 0.726 -0.9326 -0.8217 -2.3049 42937TIP3 OH238873 9.461 11.055 19.627 0.0695 0.1683 0.7008 42937TIP3 H138874 9.421 10.968 19.622 0.7210 -0.4197 3.5891 42937TIP3 H238875 9.393 11.115 19.596 -1.7087 -1.1016 1.9414 42938TIP3 OH238876 5.378 1.741 19.872 0.6536 0.2234 -0.0588 42938TIP3 H138877 5.358 1.650 19.891 0.2760 -0.0732 -1.7253 42938TIP3 H238878 5.474 1.745 19.872 0.6747 -0.2547 -0.3089 42939TIP3 OH238879 4.254 2.230 20.986 0.0713 -0.7093 -0.1695 42939TIP3 H138880 4.325 2.226 21.050 0.5288 -1.9087 -0.7223 42939TIP3 H238881 4.199 2.155 21.005 -1.1182 0.2430 0.2908 42940TIP3 OH238882 8.000 4.513 4.397 -0.0102 0.2296 1.2430 42940TIP3 H138883 8.095 4.506 4.386 0.0370 -0.1936 1.8526 42940TIP3 H238884 7.982 4.607 4.390 -0.1612 0.0543 -3.4374 42941TIP3 OH238885 7.307 0.329 18.438 0.1307 0.3516 -0.1148 42941TIP3 H138886 7.236 0.382 18.473 0.8899 -0.2147 2.5142 42941TIP3 H238887 7.269 0.242 18.426 0.2227 0.1777 0.7929 42942TIP3 OH238888 7.915 9.121 21.724 -0.8932 0.1908 -0.2938 42942TIP3 H138889 7.981 9.054 21.707 -0.4753 0.0422 1.6615 42942TIP3 H238890 7.964 9.203 21.730 -1.0793 0.3019 -0.2857 42943TIP3 OH238891 9.299 10.953 0.405 -0.5177 0.1145 -0.4802 42943TIP3 H138892 9.227 11.009 0.433 -0.5085 -0.1651 0.1110 42943TIP3 H238893 9.300 10.881 0.469 -0.5897 -0.6084 -1.2711 42944TIP3 OH238894 7.896 11.292 0.617 -0.2525 -0.1809 0.1853 42944TIP3 H138895 7.972 11.274 0.672 -0.0218 0.5258 0.1192 42944TIP3 H238896 7.924 11.268 0.528 0.8041 2.3199 -0.2507 42945TIP3 OH238897 9.676 9.682 20.010 0.4591 0.1591 -0.1907 42945TIP3 H138898 9.601 9.638 19.970 -0.0062 0.0828 0.7579 42945TIP3 H238899 9.640 9.758 20.054 0.9454 0.1308 0.2638 42946TIP3 OH238900 3.350 1.511 19.404 -0.0651 -0.7191 -0.2514 42946TIP3 H138901 3.382 1.506 19.313 -0.5533 -0.9224 -0.4153 42946TIP3 H238902 3.264 1.469 19.401 0.2637 -1.4777 0.4710 42947TIP3 OH238903 10.732 4.551 0.489 -0.1374 -0.3855 -0.7038 42947TIP3 H138904 10.688 4.474 0.526 -0.3748 -0.8766 -1.9506 42947TIP3 H238905 10.811 4.516 0.447 0.9289 0.3519 0.5836 42948TIP3 OH238906 5.661 9.914 19.662 0.4805 -0.5243 -0.3994 42948TIP3 H138907 5.632 9.823 19.660 -3.3826 0.5436 -0.1597 42948TIP3 H238908 5.681 9.930 19.755 -0.8857 -0.6359 -0.0560 42949TIP3 OH238909 9.194 4.153 19.325 0.4898 -0.5294 0.0653 42949TIP3 H138910 9.144 4.075 19.300 -1.2467 0.9880 -1.5104 42949TIP3 H238911 9.276 4.118 19.360 -0.0053 -3.0417 -1.0082 42950TIP3 OH238912 1.306 10.849 20.321 0.3617 -0.1077 0.0921 42950TIP3 H138913 1.295 10.769 20.269 0.7679 -0.3565 0.3857 42950TIP3 H238914 1.253 10.914 20.275 -1.2615 -0.9131 0.7104 42951TIP3 OH238915 10.397 4.832 2.127 -0.5169 0.0724 0.5775 42951TIP3 H138916 10.421 4.744 2.157 -0.6871 0.3591 1.5743 42951TIP3 H238917 10.429 4.836 2.037 0.9847 -0.4172 1.0653 42952TIP3 OH238918 8.904 8.078 0.649 0.2334 0.5501 -0.4861 42952TIP3 H138919 8.814 8.047 0.660 0.1462 1.4465 2.0558 42952TIP3 H238920 8.897 8.173 0.655 1.3353 0.6340 -0.3526 42953TIP3 OH238921 4.029 8.564 20.187 0.0577 -0.0107 0.1297 42953TIP3 H138922 4.021 8.657 20.208 1.0163 -0.0517 0.7295 42953TIP3 H238923 4.107 8.559 20.131 0.0116 -0.4545 0.1048 42954TIP3 OH238924 10.089 5.140 19.252 0.5392 -0.4117 0.3620 42954TIP3 H138925 10.066 5.050 19.228 1.3705 -0.4288 -0.4029 42954TIP3 H238926 10.057 5.193 19.178 1.3587 -0.2480 0.1165 42955TIP3 OH238927 11.529 10.209 2.779 -0.1966 0.0212 0.4083 42955TIP3 H138928 11.552 10.245 2.693 2.0551 -0.2410 0.8325 42955TIP3 H238929 11.480 10.279 2.823 -0.6818 0.4428 -0.7791 42956TIP3 OH238930 8.241 10.529 20.077 -0.1229 0.6020 -0.2426 42956TIP3 H138931 8.194 10.488 20.004 -0.0365 -0.3260 0.2071 42956TIP3 H238932 8.172 10.551 20.140 -0.0189 -0.3991 0.2448 42957TIP3 OH238933 5.454 1.091 21.096 0.0749 0.2535 -0.8970 42957TIP3 H138934 5.393 1.016 21.101 -0.2839 0.5911 0.0675 42957TIP3 H238935 5.401 1.162 21.061 0.2841 0.1939 -1.3399 42958TIP3 OH238936 3.462 0.522 21.912 -0.1726 0.3434 0.7175 42958TIP3 H138937 3.399 0.578 21.957 -0.4864 -0.3874 1.2066 42958TIP3 H238938 3.457 0.438 21.958 -1.6584 -0.9751 -1.5980 42959TIP3 OH238939 3.057 2.817 22.328 0.7898 0.1215 -0.4010 42959TIP3 H138940 3.032 2.838 22.238 2.3205 -1.2002 -1.1855 42959TIP3 H238941 3.146 2.850 22.336 0.7165 0.1062 0.6020 42960TIP3 OH238942 2.694 0.449 22.416 -0.1636 -0.0480 -0.1228 42960TIP3 H138943 2.759 0.518 22.430 -0.0080 0.0807 -1.4195 42960TIP3 H238944 2.745 0.367 22.419 0.3378 0.1093 -2.4313 42961TIP3 OH238945 6.631 4.841 2.012 0.1651 0.0581 -0.5438 42961TIP3 H138946 6.709 4.891 1.988 0.5826 -0.7570 -0.9288 42961TIP3 H238947 6.662 4.781 2.080 -0.1450 -0.2178 -0.6462 42962TIP3 OH238948 0.476 11.302 20.706 -0.6400 0.3585 -0.2850 42962TIP3 H138949 0.544 11.324 20.770 -1.3249 0.2864 0.4821 42962TIP3 H238950 0.402 11.274 20.759 -1.6401 1.4380 -1.0710 42963TIP3 OH238951 1.150 7.940 20.406 0.4294 0.9214 0.2918 42963TIP3 H138952 1.206 7.900 20.339 -2.4462 -0.4847 -1.4810 42963TIP3 H238953 1.134 7.870 20.469 -2.7260 -0.2634 -1.5830 42964TIP3 OH238954 7.792 9.681 20.538 -0.1744 0.3266 0.2414 42964TIP3 H138955 7.820 9.624 20.467 -1.6661 -1.3280 0.9204 42964TIP3 H238956 7.784 9.768 20.498 2.6376 0.2418 -0.6988 42965TIP3 OH238957 8.337 2.279 1.568 -1.0667 0.7346 -0.1115 42965TIP3 H138958 8.362 2.341 1.499 -0.2797 -0.1069 -0.6083 42965TIP3 H238959 8.404 2.289 1.635 -1.1879 0.7353 0.0096 42966TIP3 OH238960 9.182 8.938 21.273 -0.2022 0.3367 0.3759 42966TIP3 H138961 9.115 8.988 21.227 -0.3767 -2.0644 -2.2173 42966TIP3 H238962 9.159 8.846 21.258 2.6738 -0.5747 0.8985 42967TIP3 OH238963 0.948 5.701 2.151 0.5455 -0.0611 -0.0964 42967TIP3 H138964 0.899 5.735 2.226 0.0209 1.9032 -1.2548 42967TIP3 H238965 0.880 5.670 2.091 0.9117 -0.7454 -0.1589 42968TIP3 OH238966 8.779 8.084 19.379 0.0107 0.0395 0.4708 42968TIP3 H138967 8.788 8.010 19.439 1.5238 -0.7859 -0.7031 42968TIP3 H238968 8.686 8.087 19.358 -0.1308 -1.3234 0.8058 42969TIP3 OH238969 0.036 8.612 22.069 0.1735 -0.2083 0.2181 42969TIP3 H138970 0.067 8.697 22.038 -3.9925 1.6529 0.4712 42969TIP3 H238971 0.010 8.565 21.990 0.6949 -0.4721 0.1992 42970TIP3 OH238972 8.248 9.966 18.441 0.0694 -0.5769 0.4184 42970TIP3 H138973 8.203 9.911 18.505 0.5890 -1.2740 0.1955 42970TIP3 H238974 8.340 9.965 18.468 -0.1406 1.7048 1.5050 42971TIP3 OH238975 2.350 1.660 19.984 0.4068 -0.2854 0.5159 42971TIP3 H138976 2.406 1.613 19.922 1.2696 -0.1148 1.1517 42971TIP3 H238977 2.409 1.721 20.028 -0.3965 0.3068 0.7959 42972TIP3 OH238978 8.185 1.361 0.025 0.0691 0.4759 0.1626 42972TIP3 H138979 8.148 1.439 -0.016 0.0883 0.7037 0.5713 42972TIP3 H238980 8.154 1.365 0.115 1.7442 1.1122 0.7450 42973TIP3 OH238981 10.088 9.920 20.454 0.8182 -0.6356 0.3441 42973TIP3 H138982 10.172 9.941 20.493 0.8223 -0.0240 0.0103 42973TIP3 H238983 10.034 9.998 20.467 1.2238 0.1160 -1.9898 42974TIP3 OH238984 11.036 3.408 3.610 -0.5117 0.3231 -0.2997 42974TIP3 H138985 11.024 3.354 3.533 0.8776 -1.1134 0.4371 42974TIP3 H238986 11.131 3.409 3.625 -0.7777 -0.2892 1.9182 42975TIP3 OH238987 6.088 0.616 22.286 -0.0341 0.0903 0.5633 42975TIP3 H138988 6.068 0.698 22.239 0.5717 -0.3969 -0.6061 42975TIP3 H238989 6.134 0.562 22.221 0.5843 -0.7457 1.6494 42976TIP3 OH238990 5.741 1.236 2.578 0.5984 0.3682 -0.4324 42976TIP3 H138991 5.694 1.163 2.619 0.1041 0.6680 -0.4458 42976TIP3 H238992 5.695 1.250 2.494 0.6953 0.6806 -0.4359 42977TIP3 OH238993 8.086 5.401 1.465 0.4280 0.0548 0.8517 42977TIP3 H138994 8.125 5.468 1.408 -1.2132 -1.0043 -1.6837 42977TIP3 H238995 7.993 5.401 1.442 0.1469 -2.2121 1.7065 42978TIP3 OH238996 5.612 6.237 21.136 -0.0508 -0.1070 0.0894 42978TIP3 H138997 5.528 6.197 21.115 -0.5623 -0.4435 2.5568 42978TIP3 H238998 5.593 6.331 21.142 -0.1768 -0.1479 0.3274 42979TIP3 OH238999 8.517 1.243 18.348 -0.0594 0.4853 -0.1015 42979TIP3 H139000 8.492 1.184 18.277 -0.2850 2.0402 -1.3770 42979TIP3 H239001 8.612 1.253 18.339 0.2144 -0.8314 1.0670 42980TIP3 OH239002 1.548 11.259 22.185 0.3830 0.4396 0.0465 42980TIP3 H139003 1.530 11.165 22.185 -2.0878 0.8499 0.4132 42980TIP3 H239004 1.587 11.276 22.099 0.8617 -0.9155 -0.0220 42981TIP3 OH239005 8.818 7.434 22.038 0.2198 0.0112 0.1305 42981TIP3 H139006 8.724 7.422 22.029 0.1849 0.6724 -0.4993 42981TIP3 H239007 8.856 7.353 22.006 -0.0848 0.4315 -1.3729 42982TIP3 OH239008 10.965 6.803 20.541 -0.8007 -0.0302 -0.3612 42982TIP3 H139009 10.955 6.801 20.445 3.1728 -1.9255 -0.9021 42982TIP3 H239010 11.056 6.781 20.557 -1.5363 -0.8867 3.9883 42983TIP3 OH239011 1.463 4.146 3.538 -0.6734 0.3904 -0.2600 42983TIP3 H139012 1.413 4.196 3.603 0.3852 0.8052 0.2602 42983TIP3 H239013 1.488 4.210 3.472 1.1988 0.7133 0.7159 42984TIP3 OH239014 8.458 9.004 0.123 -0.1434 0.3819 -0.4054 42984TIP3 H139015 8.447 8.909 0.130 -0.5086 0.5049 0.8220 42984TIP3 H239016 8.450 9.036 0.212 -1.4452 1.7370 -0.9790 42985TIP3 OH239017 11.317 10.492 20.425 0.3152 0.7464 -0.9154 42985TIP3 H139018 11.295 10.479 20.333 -2.0729 0.0349 -0.2976 42985TIP3 H239019 11.248 10.548 20.459 -0.2517 -0.9648 0.9716 42986TIP3 OH239020 0.190 7.512 19.719 0.2110 -0.2634 -0.4497 42986TIP3 H139021 0.254 7.567 19.764 -0.6684 2.0089 -1.7908 42986TIP3 H239022 0.217 7.513 19.627 -0.5380 -1.0693 -0.6947 42987TIP3 OH239023 10.040 10.426 21.917 -0.0554 0.4485 0.2550 42987TIP3 H139024 10.009 10.446 22.005 0.9642 1.4257 0.4029 42987TIP3 H239025 9.976 10.363 21.883 -0.4710 0.0799 1.6727 42988TIP3 OH239026 5.310 8.641 0.833 -0.2088 -0.5875 0.1105 42988TIP3 H139027 5.242 8.696 0.793 1.5046 2.2208 0.7801 42988TIP3 H239028 5.312 8.562 0.779 -0.1336 1.6714 -3.4675 42989TIP3 OH239029 5.824 1.971 20.062 -0.0598 -0.0402 -0.2437 42989TIP3 H139030 5.733 2.001 20.055 0.0065 0.3220 0.4130 42989TIP3 H239031 5.830 1.933 20.150 0.5642 0.4046 -0.0907 42990TIP3 OH239032 10.048 0.414 3.552 0.1893 0.0890 0.3384 42990TIP3 H139033 10.110 0.453 3.614 -1.4418 -0.0223 2.1449 42990TIP3 H239034 10.006 0.489 3.510 0.8557 0.1776 -0.1765 42991TIP3 OH239035 2.543 6.171 20.010 0.3085 0.0343 -0.1793 42991TIP3 H139036 2.599 6.215 20.073 -0.5938 0.5061 0.3039 42991TIP3 H239037 2.515 6.240 19.950 -0.0314 -0.1377 -0.2194 42992TIP3 OH239038 5.998 7.853 2.174 0.3766 0.4946 -0.4127 42992TIP3 H139039 6.025 7.762 2.182 -0.5267 0.1346 -1.3315 42992TIP3 H239040 5.929 7.863 2.239 -0.1176 0.2892 -0.9067 42993TIP3 OH239041 9.346 8.670 18.703 0.0945 0.4557 -0.7197 42993TIP3 H139042 9.260 8.640 18.732 0.7496 0.0435 0.8963 42993TIP3 H239043 9.365 8.618 18.624 0.0821 -1.5427 0.5425 42994TIP3 OH239044 5.700 8.091 21.764 0.1870 -0.5532 0.3741 42994TIP3 H139045 5.628 8.153 21.751 -0.9870 -2.2983 -2.4776 42994TIP3 H239046 5.657 8.006 21.773 1.8329 -1.5852 -0.9217 42995TIP3 OH239047 2.695 10.588 1.099 0.2363 -0.5754 -0.2962 42995TIP3 H139048 2.782 10.569 1.135 -0.5861 -1.2029 1.4689 42995TIP3 H239049 2.634 10.562 1.169 -1.3712 -0.1192 -1.4804 42996TIP3 OH239050 3.488 5.322 21.264 0.2128 -0.2134 0.1132 42996TIP3 H139051 3.451 5.337 21.177 -0.9932 1.1469 0.8306 42996TIP3 H239052 3.412 5.315 21.322 0.9360 3.2048 1.7198 42997TIP3 OH239053 1.726 9.160 1.041 0.3396 0.4084 0.1487 42997TIP3 H139054 1.651 9.112 1.076 0.1430 -0.0882 -0.9079 42997TIP3 H239055 1.726 9.243 1.087 -0.3830 0.0870 0.7304 42998TIP3 OH239056 5.776 5.138 0.845 0.1138 -0.7620 0.4529 42998TIP3 H139057 5.833 5.069 0.881 0.1471 -0.6153 0.6871 42998TIP3 H239058 5.697 5.133 0.899 -0.3137 -1.3201 -0.2160 42999TIP3 OH239059 4.910 8.504 21.708 0.2195 0.3312 -0.1248 42999TIP3 H139060 4.994 8.494 21.752 -0.3743 0.8215 1.1770 42999TIP3 H239061 4.922 8.579 21.650 0.6705 0.4159 0.0734 43000TIP3 OH239062 2.361 11.369 1.177 0.2732 0.4889 0.2875 43000TIP3 H139063 2.293 11.307 1.154 -0.0743 0.5690 1.0619 43000TIP3 H239064 2.426 11.362 1.107 -0.2054 -0.0749 -0.0997 43001TIP3 OH239065 0.740 4.344 19.722 0.1168 -0.0527 0.5218 43001TIP3 H139066 0.699 4.351 19.808 0.8869 1.1893 0.8245 43001TIP3 H239067 0.686 4.398 19.665 1.9225 2.6656 1.2013 43002TIP3 OH239068 1.916 11.313 2.234 -0.4490 -0.1213 0.3435 43002TIP3 H139069 1.951 11.249 2.297 0.9574 1.5290 1.3254 43002TIP3 H239070 1.971 11.303 2.156 -1.1916 -1.0960 -0.0750 43003TIP3 OH239071 6.459 1.003 1.858 0.3826 -0.5324 -0.2908 43003TIP3 H139072 6.419 1.030 1.941 1.0292 -1.3380 0.3063 43003TIP3 H239073 6.389 1.012 1.794 -0.3838 -0.6927 0.5000 43004TIP3 OH239074 6.204 4.711 2.236 0.2976 0.3824 0.2183 43004TIP3 H139075 6.217 4.675 2.148 -1.3579 0.0517 0.0785 43004TIP3 H239076 6.254 4.654 2.294 1.3666 0.5744 -0.4980 43005TIP3 OH239077 3.144 2.249 21.729 0.2108 -0.1100 -0.6292 43005TIP3 H139078 3.166 2.338 21.699 -2.2890 0.4050 -1.1090 43005TIP3 H239079 3.055 2.234 21.698 0.6273 -2.9121 -0.7483 43006TIP3 OH239080 4.202 0.659 1.250 -1.6787 0.6119 -0.0054 43006TIP3 H139081 4.204 0.602 1.327 0.6044 -2.2897 -1.9736 43006TIP3 H239082 4.258 0.732 1.273 0.5937 -1.1784 0.5546 43007TIP3 OH239083 9.867 3.423 9.994 -0.2554 0.5973 0.4700 43007TIP3 H139084 9.945 3.474 10.014 0.1116 0.1816 0.1136 43007TIP3 H239085 9.885 3.336 10.031 -0.9236 0.7434 1.1840 43008TIP3 OH239086 9.224 9.704 21.091 0.1524 -0.3915 0.1313 43008TIP3 H139087 9.172 9.756 21.030 -0.0512 -1.1278 -0.3305 43008TIP3 H239088 9.239 9.762 21.166 0.1080 0.4015 -0.4656 43009TIP3 OH239089 6.185 10.798 0.456 0.4866 0.4519 -0.6573 43009TIP3 H139090 6.172 10.704 0.466 1.0671 0.3371 -0.9156 43009TIP3 H239091 6.258 10.819 0.514 -0.8690 1.1013 0.8903 43010TIP3 OH239092 4.166 1.425 22.094 0.2889 -0.1320 -0.2985 43010TIP3 H139093 4.225 1.445 22.167 1.0239 1.6981 -1.3122 43010TIP3 H239094 4.211 1.461 22.017 -1.2198 -0.5344 -1.4116 43011TIP3 OH239095 10.117 3.099 21.479 0.0620 -0.3526 -0.0159 43011TIP3 H139096 10.180 3.048 21.428 -0.8882 -1.9426 0.3142 43011TIP3 H239097 10.033 3.081 21.437 -0.1345 2.4057 -0.9832 43012TIP3 OH239098 6.492 10.362 19.907 0.4821 -0.8958 -0.2872 43012TIP3 H139099 6.522 10.447 19.940 -2.4324 -0.0138 0.4546 43012TIP3 H239100 6.462 10.380 19.818 -2.7637 -0.2948 0.7700 43013TIP3 OH239101 5.556 11.126 13.815 0.0792 -0.1766 0.3504 43013TIP3 H139102 5.588 11.215 13.802 1.0695 -0.7982 -2.1762 43013TIP3 H239103 5.635 11.072 13.816 -0.6027 -1.2656 -0.9886 43014TIP3 OH239104 6.917 4.066 20.049 0.1732 -0.0247 0.1358 43014TIP3 H139105 6.839 4.012 20.035 -0.1669 0.2301 0.9922 43014TIP3 H239106 6.883 4.155 20.062 0.5097 -0.0804 1.5802 43015TIP3 OH239107 8.951 2.390 20.558 -0.0918 -0.1954 0.2431 43015TIP3 H139108 8.983 2.430 20.478 1.1209 -0.1765 0.7229 43015TIP3 H239109 8.881 2.449 20.587 -0.7602 -0.3696 -0.9392 43016TIP3 OH239110 10.256 10.036 20.903 0.3769 0.1654 -0.3224 43016TIP3 H139111 10.271 9.946 20.933 -1.1120 -0.6577 -1.8525 43016TIP3 H239112 10.191 10.071 20.964 -0.4653 -0.4920 -0.8088 43017TIP3 OH239113 2.818 11.028 2.301 0.5907 0.6287 -0.8766 43017TIP3 H139114 2.854 11.095 2.243 -0.9210 -0.0449 -2.6810 43017TIP3 H239115 2.743 10.992 2.254 -0.5013 -0.2371 1.3468 43018TIP3 OH239116 8.775 9.185 19.727 0.0306 -0.1784 0.3300 43018TIP3 H139117 8.852 9.236 19.700 -1.1557 0.7951 -1.4317 43018TIP3 H239118 8.701 9.230 19.686 -1.3912 -1.6962 1.0965 43019TIP3 OH239119 10.181 6.635 1.422 0.3409 -0.3029 0.4241 43019TIP3 H139120 10.210 6.585 1.346 0.6530 1.5843 -0.7556 43019TIP3 H239121 10.251 6.698 1.438 -0.7417 0.8538 0.8198 43020TIP3 OH239122 2.640 0.618 19.825 -0.6051 0.0661 0.1084 43020TIP3 H139123 2.607 0.597 19.912 2.3054 -0.8439 1.0911 43020TIP3 H239124 2.659 0.532 19.785 0.8699 0.5108 -0.2147 43021TIP3 OH239125 7.436 8.299 21.002 -0.6191 0.2220 0.2192 43021TIP3 H139126 7.446 8.231 21.069 0.8383 0.4558 0.2820 43021TIP3 H239127 7.342 8.306 20.989 -0.8737 -0.7316 1.3184 43022TIP3 OH239128 2.290 8.198 0.523 0.1262 -0.0792 0.2291 43022TIP3 H139129 2.212 8.142 0.527 1.0171 -1.3732 0.3331 43022TIP3 H239130 2.348 8.153 0.462 0.1935 1.6910 -1.0791 43023TIP3 OH239131 8.342 10.785 9.804 -0.1548 0.6030 0.2618 43023TIP3 H139132 8.246 10.781 9.802 -0.2041 0.9272 1.4457 43023TIP3 H239133 8.369 10.696 9.829 0.0090 -0.3152 -2.8046 43024TIP3 OH239134 1.415 6.436 19.387 0.0570 0.1745 -0.1256 43024TIP3 H139135 1.499 6.470 19.355 -1.1880 1.6207 -2.0913 43024TIP3 H239136 1.429 6.342 19.397 2.1400 0.4953 0.4606 43025TIP3 OH239137 1.050 0.678 21.640 0.6070 -0.4058 -0.0901 43025TIP3 H139138 1.024 0.748 21.580 0.9091 -0.7761 -0.6681 43025TIP3 H239139 1.003 0.696 21.721 0.9852 0.6830 -0.1058 43026TIP3 OH239140 0.213 4.465 19.253 0.4119 -0.4832 -0.2836 43026TIP3 H139141 0.253 4.538 19.301 -1.5182 0.1778 0.4247 43026TIP3 H239142 0.143 4.433 19.311 0.3371 -2.0167 -1.1627 43027TIP3 OH239143 4.331 8.500 0.185 0.1349 -0.2651 -0.1400 43027TIP3 H139144 4.339 8.595 0.170 -0.9485 0.0016 0.7830 43027TIP3 H239145 4.417 8.473 0.215 0.2547 0.5967 0.3529 43028TIP3 OH239146 0.615 6.549 19.745 0.3229 -0.2925 -0.4274 43028TIP3 H139147 0.547 6.502 19.699 0.3573 0.0841 -0.8714 43028TIP3 H239148 0.624 6.632 19.698 -0.1625 0.4188 0.6899 43029TIP3 OH239149 6.280 3.935 18.936 -0.2561 -0.0425 -0.7181 43029TIP3 H139150 6.336 3.937 19.014 1.2484 2.7831 -1.7187 43029TIP3 H239151 6.191 3.941 18.970 0.3341 0.5621 0.8243 43030TIP3 OH239152 10.720 4.353 19.648 -0.2976 0.2667 0.5292 43030TIP3 H139153 10.710 4.351 19.553 -0.0027 0.2248 0.4984 43030TIP3 H239154 10.804 4.310 19.664 0.0377 0.9922 0.7516 43031TIP3 OH239155 8.704 3.001 20.353 0.1097 0.0893 -0.4047 43031TIP3 H139156 8.723 3.053 20.431 -0.2334 1.0457 -0.9408 43031TIP3 H239157 8.663 3.063 20.293 -0.6975 -0.9067 -0.9097 43032TIP3 OH239158 2.840 4.194 19.519 -0.1792 -0.1584 -0.3858 43032TIP3 H139159 2.787 4.253 19.466 -1.2761 -0.9143 -0.1617 43032TIP3 H239160 2.780 4.159 19.585 1.1785 0.9225 1.5519 43033TIP3 OH239161 8.643 0.227 1.439 0.0271 0.5105 -0.3824 43033TIP3 H139162 8.717 0.280 1.467 0.5596 -0.8202 0.8825 43033TIP3 H239163 8.656 0.142 1.482 -1.2000 -0.4015 -1.6962 43034TIP3 OH239164 7.854 2.222 1.680 0.3149 -0.0237 0.5495 43034TIP3 H139165 7.818 2.163 1.614 -0.8215 0.6579 0.5436 43034TIP3 H239166 7.883 2.298 1.630 -0.5570 0.4979 0.8263 43035TIP3 OH239167 8.944 11.259 21.219 -0.4734 0.0917 0.0499 43035TIP3 H139168 8.989 11.252 21.303 -0.5305 -0.0126 0.0726 43035TIP3 H239169 9.009 11.231 21.154 -0.0417 1.2771 -0.0575 43036TIP3 OH239170 4.650 9.659 1.798 0.1084 -0.5038 -0.2495 43036TIP3 H139171 4.604 9.575 1.799 2.0255 -1.6461 -1.3124 43036TIP3 H239172 4.582 9.724 1.783 -1.4817 -1.8065 0.9258 43037TIP3 OH239173 4.665 9.498 22.233 -0.0953 0.3077 0.4940 43037TIP3 H139174 4.619 9.531 22.310 0.4730 -1.9892 1.9092 43037TIP3 H239175 4.596 9.462 22.177 -0.2493 -1.2992 1.6652 43038TIP3 OH239176 10.736 1.191 19.238 -0.1707 0.4353 0.3078 43038TIP3 H139177 10.695 1.172 19.323 -0.5758 0.2098 0.0633 43038TIP3 H239178 10.794 1.117 19.222 0.4122 0.7965 0.6951 43039TIP3 OH239179 9.387 11.392 20.449 0.0236 0.2305 -0.2708 43039TIP3 H139180 9.463 11.397 20.390 1.0880 0.6181 1.0634 43039TIP3 H239181 9.425 11.365 20.533 -1.0774 1.9665 0.8287 43040TIP3 OH239182 5.637 6.236 3.892 -0.2888 -0.4578 -0.4059 43040TIP3 H139183 5.581 6.159 3.900 0.4813 -0.9683 0.2672 43040TIP3 H239184 5.638 6.275 3.979 -0.6039 0.2757 -0.7228 43041TIP3 OH239185 2.093 3.091 2.711 0.1858 -0.7503 0.1639 43041TIP3 H139186 2.082 3.022 2.645 -1.4530 0.0209 -0.4064 43041TIP3 H239187 2.056 3.169 2.671 2.4938 0.6485 0.5891 43042TIP3 OH239188 8.498 1.975 1.217 -0.1195 -0.2357 -0.5050 43042TIP3 H139189 8.408 1.981 1.186 -0.0909 -1.1885 -0.7851 43042TIP3 H239190 8.491 1.960 1.311 -0.2357 0.4051 -0.4070 43043TIP3 OH239191 0.344 3.573 3.737 0.0189 0.0461 -0.1457 43043TIP3 H139192 0.351 3.567 3.832 -1.0749 -0.0326 -0.0642 43043TIP3 H239193 0.263 3.527 3.715 -1.2730 2.4785 -0.8286 43044TIP3 OH239194 9.491 10.584 22.237 -0.3150 -0.1700 0.6282 43044TIP3 H139195 9.415 10.537 22.271 -2.9658 2.6381 -0.7842 43044TIP3 H239196 9.509 10.543 22.153 -0.6313 -0.5465 0.7422 43045TIP3 OH239197 7.959 11.188 22.206 0.3922 0.4374 -0.1984 43045TIP3 H139198 7.902 11.264 22.216 -0.3395 0.0266 -1.2141 43045TIP3 H239199 7.917 11.134 22.140 1.5314 -0.2776 -0.3643 43046TIP3 OH239200 8.697 0.797 18.906 0.5344 0.1039 0.3200 43046TIP3 H139201 8.631 0.756 18.850 -1.2431 1.4627 1.3175 43046TIP3 H239202 8.780 0.760 18.875 -0.5786 -1.0465 -1.5394 43047TIP3 OH239203 7.027 9.208 22.103 -0.1329 0.1219 0.5064 43047TIP3 H139204 6.943 9.186 22.062 0.3689 -1.0574 0.0523 43047TIP3 H239205 7.022 9.166 22.190 0.7965 -1.8660 -0.3329 43048TIP3 OH239206 8.392 9.900 2.232 0.2501 -0.4587 -0.8089 43048TIP3 H139207 8.300 9.873 2.227 -0.0289 0.5769 -2.4154 43048TIP3 H239208 8.401 9.941 2.318 -0.9123 -0.1999 -0.7968 43049TIP3 OH239209 1.096 0.108 0.152 -1.0601 -0.0653 -0.1291 43049TIP3 H139210 1.012 0.127 0.111 0.0935 1.1761 -2.0307 43049TIP3 H239211 1.126 0.192 0.187 -1.1861 -0.7566 1.7600 43050TIP3 OH239212 1.868 -0.022 20.259 0.1797 0.1730 0.2163 43050TIP3 H139213 1.906 -0.009 20.346 0.2615 -0.6949 0.3194 43050TIP3 H239214 1.810 0.053 20.246 0.7679 0.7188 0.6896 43051TIP3 OH239215 8.487 1.847 19.903 -0.0433 0.3796 0.3434 43051TIP3 H139216 8.560 1.852 19.965 -0.1705 1.8142 0.4194 43051TIP3 H239217 8.519 1.790 19.833 1.1053 0.8763 0.4425 43052TIP3 OH239218 11.231 8.023 21.915 0.1541 0.2325 0.2199 43052TIP3 H139219 11.226 7.959 21.844 -1.4799 0.4566 0.0928 43052TIP3 H239220 11.238 7.971 21.995 -0.9611 -0.1112 0.1036 43053TIP3 OH239221 5.199 8.239 2.112 0.4799 -0.0702 0.3578 43053TIP3 H139222 5.189 8.327 2.076 -0.0259 -0.4754 -0.5362 43053TIP3 H239223 5.126 8.230 2.173 -1.2006 -0.8341 -1.6330 43054TIP3 OH239224 1.085 5.205 0.319 -0.0268 0.0903 0.4213 43054TIP3 H139225 1.165 5.227 0.272 -0.0708 -0.7646 -0.0747 43054TIP3 H239226 1.016 5.252 0.272 0.0722 0.1063 0.2918 43055TIP3 OH239227 6.071 9.412 19.261 -0.1145 -0.0594 -0.0491 43055TIP3 H139228 6.076 9.500 19.298 1.1715 -0.6844 1.3754 43055TIP3 H239229 6.068 9.426 19.166 -1.6150 1.5285 0.1966 43056TIP3 OH239230 3.752 1.770 21.615 0.1893 -0.0181 -0.0349 43056TIP3 H139231 3.763 1.844 21.555 -0.5723 -0.0340 -0.2096 43056TIP3 H239232 3.673 1.725 21.583 0.6986 -0.9657 0.0014 43057TIP3 OH239233 10.239 8.234 0.889 -0.3881 0.1138 0.0198 43057TIP3 H139234 10.184 8.188 0.952 0.6976 -0.3880 0.6257 43057TIP3 H239235 10.234 8.326 0.914 -2.9788 0.5047 -1.4982 43058TIP3 OH239236 2.370 2.881 2.715 0.7502 -0.4810 0.9083 43058TIP3 H139237 2.390 2.794 2.749 2.5145 0.2615 1.8469 43058TIP3 H239238 2.334 2.928 2.789 -2.2784 -0.9722 -0.1037 43059TIP3 OH239239 8.428 11.208 1.291 -0.4131 0.7554 0.2876 43059TIP3 H139240 8.482 11.194 1.369 -0.1607 3.0850 0.6042 43059TIP3 H239241 8.488 11.196 1.217 -0.2254 0.3307 0.5037 43060TIP3 OH239242 9.823 4.593 1.353 -0.2164 0.7808 0.4147 43060TIP3 H139243 9.735 4.611 1.386 0.5900 1.5729 2.2467 43060TIP3 H239244 9.871 4.674 1.368 0.6337 0.6538 -1.3859 43061TIP3 OH239245 10.989 4.661 19.761 -0.5957 -0.2347 -0.2502 43061TIP3 H139246 11.023 4.583 19.804 2.5088 0.1886 -1.6228 43061TIP3 H239247 10.968 4.720 19.833 -0.1323 -1.2643 0.7601 43062TIP3 OH239248 11.409 8.857 1.546 0.2535 -0.1189 0.2020 43062TIP3 H139249 11.360 8.783 1.579 -1.0096 -0.3728 -2.0492 43062TIP3 H239250 11.476 8.819 1.489 2.3630 0.3035 2.2029 43063TIP3 OH239251 7.726 10.808 2.605 0.5302 0.4772 -0.2866 43063TIP3 H139252 7.691 10.897 2.615 -0.8684 0.0166 -0.8183 43063TIP3 H239253 7.794 10.818 2.539 -0.0501 1.0700 -0.8261 43064TIP3 OH239254 5.631 1.281 22.325 -0.0581 -0.2192 0.3126 43064TIP3 H139255 5.630 1.199 22.376 -0.2163 -0.3673 0.0732 43064TIP3 H239256 5.673 1.344 22.383 0.5364 -0.5986 0.3071 43065TIP3 OH239257 5.817 11.399 20.090 0.1365 -0.1817 -0.5660 43065TIP3 H139258 5.813 11.491 20.115 0.4016 -0.7646 1.8565 43065TIP3 H239259 5.749 11.389 20.024 -1.0936 1.3879 0.3872 43066TIP3 OH239260 7.345 1.745 21.333 0.5302 -0.6822 -0.2790 43066TIP3 H139261 7.372 1.657 21.307 0.8461 -0.2745 -1.3782 43066TIP3 H239262 7.274 1.767 21.273 1.9841 0.6978 -1.5943 43067TIP3 OH239263 8.161 4.206 21.400 0.1064 -0.1889 0.0396 43067TIP3 H139264 8.226 4.137 21.385 0.5477 0.3836 -0.7719 43067TIP3 H239265 8.121 4.220 21.314 -0.7976 -0.2322 0.4370 43068TIP3 OH239266 10.057 4.939 21.699 -0.7267 -0.7395 -0.0471 43068TIP3 H139267 10.004 5.004 21.653 -2.4857 -0.2967 2.4214 43068TIP3 H239268 10.017 4.855 21.676 -1.0137 -0.6027 -0.0489 43069TIP3 OH239269 10.990 11.338 0.032 0.2770 -0.2716 0.6652 43069TIP3 H139270 11.056 11.347 0.101 0.1573 -0.3511 0.7916 43069TIP3 H239271 10.911 11.310 0.079 -0.0675 0.5916 0.6245 43070TIP3 OH239272 9.238 0.418 2.026 0.0107 0.0544 -0.4969 43070TIP3 H139273 9.165 0.479 2.013 0.3032 0.6578 0.5800 43070TIP3 H239274 9.308 0.473 2.062 0.4956 -0.8145 -0.1052 43071TIP3 OH239275 5.851 4.016 17.238 -0.1785 -0.6584 -0.3875 43071TIP3 H139276 5.852 4.083 17.306 -0.5006 -1.0790 0.0418 43071TIP3 H239277 5.847 4.064 17.155 -0.3585 -0.1521 -0.0855 43072TIP3 OH239278 9.015 7.278 1.884 -0.1749 0.3133 -0.3694 43072TIP3 H139279 9.040 7.186 1.876 2.4415 0.7850 1.3979 43072TIP3 H239280 9.074 7.324 1.824 -1.8581 0.8642 -1.6858 43073TIP3 OH239281 1.653 4.857 0.795 -0.1254 -0.1976 0.1485 43073TIP3 H139282 1.688 4.899 0.716 0.2559 0.4131 0.6320 43073TIP3 H239283 1.644 4.765 0.771 -0.4185 0.0507 -0.7457 43074TIP3 OH239284 2.124 3.395 21.912 -0.2019 0.2181 0.1139 43074TIP3 H139285 2.129 3.300 21.898 -1.0299 0.2209 -0.2423 43074TIP3 H239286 2.204 3.416 21.961 0.7232 -0.4354 -1.0370 43075TIP3 OH239287 0.523 1.282 22.096 0.2855 -0.2787 -0.3392 43075TIP3 H139288 0.571 1.238 22.025 0.4102 -1.5104 0.4711 43075TIP3 H239289 0.530 1.375 22.076 0.6473 -0.5855 -1.7298 43076TIP3 OH239290 8.655 3.045 18.270 -0.5517 0.5009 0.0934 43076TIP3 H139291 8.629 2.954 18.256 0.1859 0.4916 -1.4149 43076TIP3 H239292 8.741 3.040 18.310 -0.2174 0.5330 -0.6196 43077TIP3 OH239293 10.414 6.090 0.839 0.5541 -0.8250 0.0017 43077TIP3 H139294 10.431 6.184 0.845 2.6106 -1.0888 -0.8376 43077TIP3 H239295 10.352 6.072 0.910 0.4535 1.0831 0.4360 43078TIP3 OH239296 9.114 1.321 19.577 -0.0827 0.1261 0.1741 43078TIP3 H139297 9.037 1.266 19.593 1.7120 -2.2004 1.3446 43078TIP3 H239298 9.093 1.404 19.620 -2.2495 -0.1210 -0.2705 43079TIP3 OH239299 7.353 8.243 0.787 0.1212 0.1998 -0.2027 43079TIP3 H139300 7.380 8.163 0.743 1.2024 0.7423 -0.5510 43079TIP3 H239301 7.348 8.308 0.717 0.5719 0.7536 0.2750 43080TIP3 OH239302 2.337 9.639 19.344 -0.0272 -0.2442 -0.1292 43080TIP3 H139303 2.252 9.625 19.304 -0.4167 0.9428 0.2251 43080TIP3 H239304 2.400 9.631 19.272 -0.6363 0.9410 -0.8267 43081TIP3 OH239305 10.436 3.350 20.614 0.1310 0.7869 0.2656 43081TIP3 H139306 10.407 3.319 20.700 -0.5791 -0.1273 -0.2813 43081TIP3 H239307 10.449 3.444 20.626 2.5132 0.3187 2.0221 43082TIP3 OH239308 9.161 7.325 1.402 0.2581 0.3139 -0.0319 43082TIP3 H139309 9.130 7.381 1.331 -1.1616 -1.7471 -1.1432 43082TIP3 H239310 9.081 7.289 1.440 1.0925 -2.5813 -0.7687 43083TIP3 OH239311 5.989 4.880 3.373 -0.2621 0.2675 -0.0397 43083TIP3 H139312 5.954 4.922 3.452 -0.9029 3.2324 -1.7679 43083TIP3 H239313 5.933 4.804 3.360 0.0124 -0.4572 2.4436 43084TIP3 OH239314 3.459 3.195 18.848 0.0228 0.1349 0.3366 43084TIP3 H139315 3.443 3.216 18.756 0.9124 -0.3415 0.0564 43084TIP3 H239316 3.509 3.270 18.881 0.8369 -0.2766 0.0688 43085TIP3 OH239317 6.969 0.382 3.086 0.3488 0.3466 0.0537 43085TIP3 H139318 6.883 0.344 3.070 0.5377 0.3455 -1.0438 43085TIP3 H239319 7.008 0.325 3.153 0.7015 -1.6060 -1.6873 43086TIP3 OH239320 3.351 9.240 0.875 0.6150 -0.0186 0.2586 43086TIP3 H139321 3.271 9.193 0.852 0.7166 0.0452 -0.2538 43086TIP3 H239322 3.366 9.299 0.801 0.3887 0.9588 0.9723 43087TIP3 OH239323 9.405 1.314 21.927 0.3451 0.1201 0.2762 43087TIP3 H139324 9.389 1.319 21.832 4.6821 0.9348 -0.6362 43087TIP3 H239325 9.431 1.224 21.942 -1.7529 -0.3994 1.0808 43088TIP3 OH239326 4.450 7.115 0.108 0.3392 -0.3577 -0.2574 43088TIP3 H139327 4.444 7.199 0.061 -1.8710 -0.3488 -0.0595 43088TIP3 H239328 4.420 7.051 0.044 -1.7147 -0.4763 0.7650 43089TIP3 OH239329 6.500 7.888 21.420 -0.5157 0.4190 -0.0194 43089TIP3 H139330 6.541 7.822 21.363 0.0518 1.0618 -0.3665 43089TIP3 H239331 6.406 7.872 21.411 -0.3766 -0.5494 0.1457 43090TIP3 OH239332 9.397 2.417 2.319 -0.3966 0.3161 0.6665 43090TIP3 H139333 9.473 2.473 2.333 0.3341 -0.7525 1.0636 43090TIP3 H239334 9.367 2.395 2.407 -0.7271 0.1386 0.5117 43091TIP3 OH239335 10.240 6.411 0.909 0.2723 0.5186 0.0174 43091TIP3 H139336 10.263 6.495 0.868 0.6042 0.0173 -0.8395 43091TIP3 H239337 10.286 6.412 0.992 -0.1805 1.4327 0.2725 43092TIP3 OH239338 11.078 8.230 0.199 -0.3571 -0.2985 0.0894 43092TIP3 H139339 11.012 8.243 0.267 -1.6360 -3.0590 -0.4747 43092TIP3 H239340 11.147 8.180 0.243 -0.2682 -0.3785 -0.1407 43093TIP3 OH239341 8.792 6.960 21.434 0.1803 -0.9241 -0.7493 43093TIP3 H139342 8.843 6.898 21.487 0.3766 0.5193 0.7974 43093TIP3 H239343 8.858 7.008 21.384 0.1847 -0.5722 -0.4091 43094TIP3 OH239344 2.334 2.292 19.074 0.1391 0.6328 -0.0124 43094TIP3 H139345 2.303 2.205 19.049 -0.9561 1.3445 -1.2920 43094TIP3 H239346 2.275 2.320 19.144 -0.0509 0.6677 -0.1830 43095TIP3 OH239347 10.063 4.632 0.797 -0.5616 -0.0726 -0.4467 43095TIP3 H139348 10.145 4.672 0.827 -0.2055 -0.2335 -1.1979 43095TIP3 H239349 10.004 4.640 0.872 0.3122 -0.4573 0.3039 43096TIP3 OH239350 2.056 1.122 20.918 0.3496 -0.3499 -0.1066 43096TIP3 H139351 2.028 1.047 20.864 0.6729 0.0681 -0.8671 43096TIP3 H239352 1.978 1.178 20.922 0.0778 -0.7611 0.5431 43097TIP3 OH239353 7.872 5.690 1.605 0.2776 -0.7302 -0.6840 43097TIP3 H139354 7.855 5.740 1.526 1.4942 -1.0058 -1.1460 43097TIP3 H239355 7.805 5.622 1.606 -1.3802 0.8204 -0.0657 43098TIP3 OH239356 1.814 0.198 20.938 0.0207 0.1615 -0.0646 43098TIP3 H139357 1.849 0.129 20.993 -0.4139 -0.8193 -0.9757 43098TIP3 H239358 1.885 0.221 20.878 0.4658 1.1700 0.8049 43099TIP3 OH239359 5.244 6.734 20.628 -0.7112 -0.0635 -0.3783 43099TIP3 H139360 5.261 6.756 20.536 -1.1941 1.8221 -0.0752 43099TIP3 H239361 5.305 6.789 20.677 -1.8371 0.5027 0.4526 43100TIP3 OH239362 3.186 5.357 22.412 -0.2614 0.3682 0.1200 43100TIP3 H139363 3.160 5.305 22.336 0.4508 0.0048 0.1261 43100TIP3 H239364 3.278 5.335 22.427 -0.1743 1.0312 0.6088 43101TIP3 OH239365 5.893 8.252 20.472 0.0816 -0.0479 0.1672 43101TIP3 H139366 5.976 8.206 20.481 0.3383 0.0119 -1.5065 43101TIP3 H239367 5.833 8.186 20.437 -0.4285 0.0604 0.8171 43102TIP3 OH239368 8.543 7.787 18.538 -0.0542 -0.0805 0.4566 43102TIP3 H139369 8.519 7.872 18.501 1.5472 -0.6041 -1.9816 43102TIP3 H239370 8.599 7.808 18.613 1.6513 1.0676 -1.0724 43103TIP3 OH239371 2.942 4.588 1.406 -0.1123 -0.4725 -0.3728 43103TIP3 H139372 2.977 4.580 1.494 1.6848 1.1227 -0.8830 43103TIP3 H239373 2.987 4.521 1.355 -1.2588 -1.4941 -0.1066 43104TIP3 OH239374 1.475 9.283 19.763 0.4562 0.1281 -0.0840 43104TIP3 H139375 1.397 9.337 19.756 -0.5903 -1.3820 -0.5971 43104TIP3 H239376 1.484 9.267 19.857 -0.0249 0.0893 -0.0418 43105TIP3 OH239377 3.131 4.273 20.099 0.1113 -0.4562 0.1009 43105TIP3 H139378 3.137 4.310 20.011 -1.1980 0.7102 0.4738 43105TIP3 H239379 3.195 4.322 20.150 0.2776 -0.5659 0.0018 43106TIP3 OH239380 10.287 8.418 20.552 -0.0959 -0.5112 0.2425 43106TIP3 H139381 10.317 8.351 20.614 2.3043 -0.8788 -1.1961 43106TIP3 H239382 10.324 8.500 20.587 -0.6694 -0.3639 0.5077 43107TIP3 OH239383 11.401 3.748 2.306 -0.3930 0.1986 0.6600 43107TIP3 H139384 11.439 3.836 2.310 -0.4862 0.1888 3.0008 43107TIP3 H239385 11.429 3.706 2.387 0.3852 -2.2815 -0.7886 43108TIP3 OH239386 1.486 7.213 20.736 -0.0545 0.0267 0.4279 43108TIP3 H139387 1.513 7.174 20.820 -0.9605 0.0935 0.7584 43108TIP3 H239388 1.404 7.258 20.756 0.1435 0.7345 -0.3178 43109TIP3 OH239389 11.282 9.409 20.384 -0.0177 -0.0347 -0.6167 43109TIP3 H139390 11.270 9.436 20.293 -1.6723 -0.1503 -0.4631 43109TIP3 H239391 11.332 9.480 20.424 2.9106 -1.0823 -2.1383 43110TIP3 OH239392 -0.003 2.494 21.153 0.4751 -0.5536 0.2561 43110TIP3 H139393 0.061 2.426 21.174 0.2572 -0.9316 -0.2904 43110TIP3 H239394 0.039 2.576 21.180 1.2721 -0.7782 -0.2586 43111TIP3 OH239395 0.657 5.078 0.667 -0.4019 -0.1525 0.4344 43111TIP3 H139396 0.580 5.068 0.611 0.2174 -0.0526 -0.4595 43111TIP3 H239397 0.656 5.001 0.723 0.2040 -1.4675 -1.2747 43112TIP3 OH239398 6.944 0.697 1.952 0.0428 0.0183 0.1994 43112TIP3 H139399 6.932 0.685 1.858 1.3834 -1.5818 0.1905 43112TIP3 H239400 6.869 0.653 1.992 0.0136 -0.2009 -0.0960 43113TIP3 OH239401 1.619 7.361 2.226 0.1032 -0.0533 -0.1256 43113TIP3 H139402 1.557 7.304 2.181 -1.1232 0.4920 0.8426 43113TIP3 H239403 1.623 7.327 2.316 -1.3578 1.9005 0.7296 43114TIP3 OH239404 3.514 3.770 3.307 0.3293 0.6576 -0.5098 43114TIP3 H139405 3.516 3.847 3.250 2.7363 2.1220 1.3298 43114TIP3 H239406 3.465 3.799 3.384 0.4599 0.0640 -0.1997 43115TIP3 OH239407 6.948 10.436 21.277 -0.4585 0.3330 -0.0621 43115TIP3 H139408 6.987 10.387 21.350 -0.5763 -0.3270 -0.4337 43115TIP3 H239409 6.859 10.456 21.306 -0.4134 0.3158 0.0862 43116TIP3 OH239410 9.212 1.765 1.999 -0.6196 0.0841 0.5902 43116TIP3 H139411 9.138 1.738 1.945 0.0933 0.3029 -0.5458 43116TIP3 H239412 9.192 1.856 2.023 0.4545 1.1007 -1.9773 43117TIP3 OH239413 10.142 6.252 19.466 -0.0068 0.2424 0.2050 43117TIP3 H139414 10.182 6.311 19.530 -0.9669 0.7997 0.3030 43117TIP3 H239415 10.148 6.299 19.383 -1.2177 0.7015 0.3697 43118TIP3 OH239416 6.171 0.056 3.332 0.1254 -0.0853 0.0569 43118TIP3 H139417 6.099 0.039 3.393 0.6425 -1.4655 0.3400 43118TIP3 H239418 6.130 0.062 3.246 -0.4439 0.2404 0.3489 43119TIP3 OH239419 10.329 1.961 1.259 0.2400 0.5490 0.5175 43119TIP3 H139420 10.343 1.982 1.351 -0.3308 -0.4359 0.8435 43119TIP3 H239421 10.298 1.870 1.259 0.1806 0.5504 -0.6376 43120TIP3 OH239422 9.020 3.622 18.766 -0.6383 0.7014 0.4816 43120TIP3 H139423 9.010 3.527 18.773 0.6980 0.6113 1.6906 43120TIP3 H239424 8.933 3.654 18.744 -0.8102 -0.9074 -1.4932 43121TIP3 OH239425 7.442 8.280 1.043 0.6935 0.0499 0.0850 43121TIP3 H139426 7.418 8.260 0.953 -1.0309 -3.2683 1.1191 43121TIP3 H239427 7.535 8.258 1.049 0.0822 -2.9855 -0.2053 43122TIP3 OH239428 10.577 11.294 22.077 -0.1177 0.3057 0.1064 43122TIP3 H139429 10.488 11.281 22.045 -0.2501 2.7070 -0.6585 43122TIP3 H239430 10.631 11.242 22.017 -0.8557 0.1324 -0.4301 43123TIP3 OH239431 6.094 5.567 0.554 -0.3586 0.0674 -0.0753 43123TIP3 H139432 6.166 5.564 0.492 -1.3767 2.1267 -1.4963 43123TIP3 H239433 6.016 5.576 0.499 -1.5701 -0.6365 1.4511 43124TIP3 OH239434 8.914 5.735 21.850 1.4780 -0.1164 -0.6308 43124TIP3 H139435 8.837 5.703 21.803 1.7347 -1.4821 -0.1762 43124TIP3 H239436 8.940 5.814 21.803 -0.1762 0.3711 -0.8079 43125TIP3 OH239437 5.125 2.155 20.521 -0.8377 -0.7085 -0.3469 43125TIP3 H139438 5.154 2.115 20.439 -1.1165 0.5777 -1.1110 43125TIP3 H239439 5.190 2.128 20.586 0.8345 0.2642 -1.5407 43126TIP3 OH239440 10.977 5.986 20.417 -0.2846 -0.1949 0.2680 43126TIP3 H139441 10.961 6.039 20.339 -3.1082 1.0303 1.5394 43126TIP3 H239442 10.986 5.897 20.385 0.2453 0.4750 -1.5644 43127TIP3 OH239443 10.456 3.125 22.421 0.8516 0.6717 0.3426 43127TIP3 H139444 10.428 3.163 22.504 0.3325 1.2830 -0.0988 43127TIP3 H239445 10.446 3.196 22.358 0.5284 0.0050 -0.3786 43128TIP3 OH239446 10.301 5.514 22.216 0.4070 0.2821 0.2078 43128TIP3 H139447 10.211 5.528 22.185 0.8514 1.2532 -0.7090 43128TIP3 H239448 10.344 5.467 22.145 0.3897 -1.0577 1.0476 43129TIP3 OH239449 5.788 2.272 2.043 0.0187 0.0377 0.0670 43129TIP3 H139450 5.724 2.328 2.087 2.5765 2.4784 0.9918 43129TIP3 H239451 5.762 2.183 2.066 -1.7460 1.0134 2.2333 43130TIP3 OH239452 3.805 5.853 3.340 -0.2949 0.0073 -0.2492 43130TIP3 H139453 3.786 5.808 3.257 -0.6518 -1.9285 0.8273 43130TIP3 H239454 3.888 5.815 3.369 -0.1513 0.7142 0.2906 43131TIP3 OH239455 1.328 7.142 1.592 0.1856 0.9091 0.2945 43131TIP3 H139456 1.293 7.056 1.570 -0.8360 1.2478 0.5696 43131TIP3 H239457 1.419 7.138 1.562 -0.5919 0.7088 -2.3496 43132TIP3 OH239458 5.789 2.142 20.588 0.1506 -0.4359 0.2164 43132TIP3 H139459 5.838 2.090 20.524 -0.0064 -2.4494 1.6365 43132TIP3 H239460 5.703 2.101 20.591 0.3094 -0.7346 2.0429 43133TIP3 OH239461 3.386 4.305 21.247 0.2622 0.5899 0.0569 43133TIP3 H139462 3.303 4.322 21.204 0.0401 -0.0219 0.2352 43133TIP3 H239463 3.375 4.338 21.336 -0.2504 -0.6239 0.4741 43134TIP3 OH239464 6.302 5.580 0.367 0.0264 0.1234 0.7483 43134TIP3 H139465 6.356 5.505 0.343 1.3148 0.7262 1.6863 43134TIP3 H239466 6.250 5.597 0.288 2.9391 1.0268 -1.1492 43135TIP3 OH239467 6.459 2.630 20.552 0.5291 0.4550 -0.3842 43135TIP3 H139468 6.552 2.625 20.529 0.7366 -0.3639 0.5857 43135TIP3 H239469 6.431 2.538 20.560 -0.4768 0.6790 -1.0792 43136TIP3 OH239470 10.690 10.290 21.345 0.2420 -0.4564 -0.4494 43136TIP3 H139471 10.660 10.205 21.377 0.6060 -0.8095 -1.0199 43136TIP3 H239472 10.613 10.327 21.302 -0.9832 1.0658 2.7484 43137TIP3 OH239473 7.673 4.925 2.821 -0.9310 -0.1071 0.1958 43137TIP3 H139474 7.637 4.844 2.785 -0.9890 0.3783 -0.8760 43137TIP3 H239475 7.759 4.933 2.780 -1.8989 1.6123 -1.6864 43138TIP3 OH239476 10.735 9.114 20.994 0.2405 -0.2380 0.2842 43138TIP3 H139477 10.792 9.041 20.969 0.4389 -0.2191 0.6791 43138TIP3 H239478 10.726 9.165 20.913 1.2798 0.0906 0.3517 43139TIP3 OH239479 1.052 4.227 1.196 0.5535 -0.6167 -0.0460 43139TIP3 H139480 1.087 4.258 1.279 4.1468 -1.5983 -1.0522 43139TIP3 H239481 0.957 4.225 1.210 0.8852 0.8405 3.4138 43140TIP3 OH239482 8.496 5.593 20.824 -0.1798 -0.2383 0.4403 43140TIP3 H139483 8.579 5.638 20.840 0.6077 -1.6561 0.5790 43140TIP3 H239484 8.465 5.628 20.741 0.7579 0.0405 0.1946 43141TIP3 OH239485 1.756 9.274 2.259 -0.0047 0.8383 0.3769 43141TIP3 H139486 1.847 9.255 2.282 -0.0324 0.1080 -0.0702 43141TIP3 H239487 1.710 9.191 2.274 -1.0168 1.7300 2.6244 43142TIP3 OH239488 11.075 5.080 21.478 0.2192 0.3132 0.2732 43142TIP3 H139489 11.122 5.077 21.395 0.2007 -1.9623 0.2694 43142TIP3 H239490 11.116 5.011 21.531 -0.1127 1.3659 1.9805 43143TIP3 OH239491 10.585 3.419 2.014 -0.1803 -0.5823 -0.8099 43143TIP3 H139492 10.630 3.427 2.098 -0.2229 -1.1519 -0.7294 43143TIP3 H239493 10.493 3.437 2.034 0.2290 2.6809 -1.3243 43144TIP3 OH239494 2.219 10.382 22.509 0.0226 0.2000 -0.1386 43144TIP3 H139495 2.300 10.425 22.480 0.6993 -2.3371 -2.4663 43144TIP3 H239496 2.248 10.302 22.552 -1.2531 0.6379 1.6625 43145TIP3 OH239497 5.333 5.681 19.337 -0.2686 0.6237 -0.3450 43145TIP3 H139498 5.279 5.633 19.400 0.2305 0.3054 -0.1593 43145TIP3 H239499 5.335 5.771 19.370 -0.5485 0.6041 -0.2689 43146TIP3 OH239500 11.309 9.376 18.478 0.4611 0.0988 0.0109 43146TIP3 H139501 11.216 9.399 18.476 0.2167 -0.7657 -2.7779 43146TIP3 H239502 11.353 9.458 18.501 -0.8643 1.3668 -1.6166 43147TIP3 OH239503 4.222 3.573 3.870 -0.0814 0.2266 -0.2300 43147TIP3 H139504 4.149 3.511 3.876 -0.4355 0.5813 -0.7451 43147TIP3 H239505 4.286 3.529 3.814 -0.5899 0.5559 -1.0968 43148TIP3 OH239506 7.714 0.161 3.015 0.0611 0.4450 0.1662 43148TIP3 H139507 7.712 0.109 2.934 0.1994 0.8105 -0.0749 43148TIP3 H239508 7.695 0.250 2.987 -0.9784 0.3998 0.6912 43149TIP3 OH239509 0.780 4.392 19.373 -0.3482 -1.1313 0.1443 43149TIP3 H139510 0.875 4.389 19.357 -0.2322 -0.9486 0.7826 43149TIP3 H239511 0.772 4.414 19.466 -1.0277 2.4785 -0.6555 43150TIP3 OH239512 1.222 3.582 0.313 -0.2450 -0.3399 0.2258 43150TIP3 H139513 1.143 3.626 0.282 0.2891 -0.0319 -0.7679 43150TIP3 H239514 1.244 3.520 0.243 0.1859 -0.6819 0.6587 43151TIP3 OH239515 10.688 5.285 2.019 0.0495 0.0753 -0.0150 43151TIP3 H139516 10.770 5.258 1.980 -1.3237 -0.3300 -2.8738 43151TIP3 H239517 10.622 5.266 1.952 -2.3276 0.7839 1.9729 43152TIP3 OH239518 5.495 10.278 20.371 -0.3296 -0.1294 -0.1512 43152TIP3 H139519 5.495 10.373 20.385 -2.2747 -0.0004 -0.7031 43152TIP3 H239520 5.487 10.241 20.459 1.2836 0.1516 0.1440 43153TIP3 OH239521 4.507 3.337 20.791 -0.1499 -0.1063 -0.1044 43153TIP3 H139522 4.454 3.342 20.711 0.0507 0.5257 -0.2021 43153TIP3 H239523 4.582 3.393 20.774 0.8140 -1.3599 -0.1456 43154TIP3 OH239524 0.609 3.004 18.894 0.3581 0.0555 -0.5871 43154TIP3 H139525 0.613 3.032 18.985 -0.0442 -1.8037 0.0390 43154TIP3 H239526 0.686 3.044 18.853 0.1899 1.4387 0.3886 43155TIP3 OH239527 0.030 0.596 19.400 -0.0810 -0.3065 -0.0446 43155TIP3 H139528 0.062 0.538 19.331 0.0010 -1.3058 0.8045 43155TIP3 H239529 -0.051 0.556 19.430 -1.4697 1.4666 -1.2192 43156TIP3 OH239530 4.580 5.785 22.464 -0.2115 0.7417 0.3032 43156TIP3 H139531 4.549 5.816 22.549 -0.1707 0.5920 0.3717 43156TIP3 H239532 4.675 5.784 22.471 -0.2371 -1.0386 0.8867 43157TIP3 OH239533 1.265 5.054 22.102 0.0023 -0.1553 0.0440 43157TIP3 H139534 1.208 4.994 22.055 0.7579 -1.0428 0.2293 43157TIP3 H239535 1.228 5.059 22.190 1.0390 -1.9456 0.6317 43158TIP3 OH239536 2.982 7.890 19.605 0.0305 -0.3225 -0.4410 43158TIP3 H139537 3.074 7.863 19.597 0.2036 -0.1718 0.7626 43158TIP3 H239538 2.985 7.986 19.600 0.1701 -0.2043 1.1561 43159TIP3 OH239539 6.529 3.922 21.167 -0.1894 0.4335 0.2634 43159TIP3 H139540 6.449 3.939 21.118 -0.1211 1.5377 0.5140 43159TIP3 H239541 6.598 3.924 21.101 -0.2445 0.6322 0.2112 43160TIP3 OH239542 1.500 0.978 0.886 0.8785 0.3737 0.0673 43160TIP3 H139543 1.480 0.896 0.931 0.0079 -0.1021 -1.1270 43160TIP3 H239544 1.567 0.954 0.822 0.9838 0.7032 0.0519 43161TIP3 OH239545 5.085 1.750 21.020 0.6414 0.2889 -0.9847 43161TIP3 H139546 5.159 1.807 21.001 0.7690 0.6105 0.4014 43161TIP3 H239547 5.012 1.788 20.971 0.4982 2.2323 0.6200 43162TIP3 OH239548 4.868 5.494 2.093 0.2720 -0.2341 0.1525 43162TIP3 H139549 4.926 5.430 2.051 2.9307 0.3553 2.6739 43162TIP3 H239550 4.840 5.451 2.173 -0.1424 0.7549 0.5497 43163TIP3 OH239551 1.409 6.314 0.249 0.0817 0.4727 0.0832 43163TIP3 H139552 1.360 6.384 0.207 0.1575 -1.0982 -2.9287 43163TIP3 H239553 1.498 6.348 0.256 -0.2339 1.2798 0.2410 43164TIP3 OH239554 1.369 10.960 21.112 -0.0799 -0.3098 0.3178 43164TIP3 H139555 1.311 11.036 21.109 1.2502 0.7348 -0.9457 43164TIP3 H239556 1.395 10.953 21.204 0.6442 1.5076 0.2972 43165TIP3 OH239557 4.521 2.261 20.058 -0.2645 0.5429 -0.4485 43165TIP3 H139558 4.562 2.288 20.140 2.0782 0.7090 -1.5791 43165TIP3 H239559 4.428 2.258 20.077 0.0905 1.8868 1.8317 43166TIP3 OH239560 9.300 2.118 2.810 -0.0711 -0.2303 -0.5061 43166TIP3 H139561 9.239 2.184 2.842 -0.9512 -0.7308 -1.1155 43166TIP3 H239562 9.248 2.063 2.752 1.0432 -0.4493 -1.3366 43167TIP3 OH239563 1.120 2.806 20.421 -0.8595 0.2729 0.5020 43167TIP3 H139564 1.043 2.808 20.365 -0.1195 0.4353 -0.5466 43167TIP3 H239565 1.087 2.782 20.507 -1.7594 -2.4786 -0.4971 43168TIP3 OH239566 4.749 4.081 0.856 0.5668 0.3071 -0.3539 43168TIP3 H139567 4.821 4.053 0.800 0.5454 -0.1204 -0.1704 43168TIP3 H239568 4.785 4.154 0.907 0.9684 -0.1175 -0.0308 43169TIP3 OH239569 3.866 8.266 3.478 -0.2335 -0.3535 0.5930 43169TIP3 H139570 3.852 8.201 3.547 -1.8477 0.0475 0.6894 43169TIP3 H239571 3.894 8.215 3.402 -2.3883 -1.3356 0.3869 43170TIP3 OH239572 9.290 2.180 0.255 -0.4489 -0.5758 -0.3492 43170TIP3 H139573 9.365 2.177 0.197 0.8397 0.1417 1.1936 43170TIP3 H239574 9.323 2.220 0.336 -1.6776 -3.0979 1.5547 43171TIP3 OH239575 3.568 3.123 0.596 0.0317 0.3583 -0.2557 43171TIP3 H139576 3.522 3.066 0.534 -0.1079 -0.2035 0.3596 43171TIP3 H239577 3.515 3.120 0.676 0.3667 0.8508 -0.0066 43172TIP3 OH239578 9.200 1.323 2.005 -0.2267 -0.5225 0.4509 43172TIP3 H139579 9.271 1.291 2.060 1.3646 0.9629 -0.6591 43172TIP3 H239580 9.170 1.403 2.048 0.2354 0.0148 -0.2217 43173TIP3 OH239581 1.502 1.504 19.046 0.4663 0.4743 -0.3561 43173TIP3 H139582 1.546 1.551 19.118 0.5798 -0.6297 0.3215 43173TIP3 H239583 1.566 1.503 18.975 0.3356 1.6207 -0.5084 43174TIP3 OH239584 0.671 10.861 1.848 -0.1199 0.2442 -0.4674 43174TIP3 H139585 0.681 10.767 1.830 0.2974 0.2105 -0.0769 43174TIP3 H239586 0.674 10.902 1.762 1.0264 0.0108 -0.5542 43175TIP3 OH239587 5.277 10.630 22.074 -0.6691 0.0154 -0.6843 43175TIP3 H139588 5.320 10.684 22.141 0.8069 -1.7295 -0.1321 43175TIP3 H239589 5.187 10.619 22.106 0.1487 -1.2949 1.4638 43176TIP3 OH239590 6.184 0.037 1.391 0.2534 -0.4643 0.1876 43176TIP3 H139591 6.263 0.007 1.346 0.0699 -1.4453 0.4976 43176TIP3 H239592 6.204 0.126 1.419 1.5994 -1.0116 1.0600 43177TIP3 OH239593 7.560 7.610 0.989 -0.0838 -0.8451 -0.5936 43177TIP3 H139594 7.608 7.543 1.038 0.7709 -0.1555 -0.4822 43177TIP3 H239595 7.469 7.581 0.993 -0.1547 -0.5229 1.9403 43178TIP3 OH239596 2.242 3.856 2.714 -0.1611 -0.4931 -0.3834 43178TIP3 H139597 2.275 3.919 2.778 1.0066 0.7234 -2.0963 43178TIP3 H239598 2.167 3.899 2.673 -0.9292 -1.2787 0.1716 43179TIP3 OH239599 7.699 9.804 20.782 0.4732 0.1204 0.3155 43179TIP3 H139600 7.774 9.770 20.832 0.1024 -0.0242 0.7798 43179TIP3 H239601 7.721 9.786 20.691 0.3976 -1.1557 0.5336 43180TIP3 OH239602 4.978 5.472 19.294 -0.2176 -0.0228 -0.4211 43180TIP3 H139603 5.034 5.422 19.235 -0.9290 -0.7870 -0.4626 43180TIP3 H239604 4.891 5.435 19.282 -0.8140 1.3576 -0.5953 43181TIP3 OH239605 10.621 2.818 21.849 -0.3106 -0.5845 -0.0661 43181TIP3 H139606 10.638 2.909 21.826 -0.2604 -0.4281 0.5740 43181TIP3 H239607 10.610 2.819 21.944 0.4000 -1.3565 0.0328 43182TIP3 OH239608 7.963 11.086 20.676 0.1886 0.2487 0.5176 43182TIP3 H139609 7.870 11.078 20.656 0.2696 1.2493 -0.3329 43182TIP3 H239610 8.004 11.110 20.593 1.3782 -1.2306 0.6092 43183TIP3 OH239611 2.082 3.259 3.215 0.1237 0.7058 0.5533 43183TIP3 H139612 2.035 3.274 3.133 -0.7701 0.3019 0.9748 43183TIP3 H239613 2.173 3.283 3.196 -0.1618 1.0589 -0.4154 43184TIP3 OH239614 8.556 3.094 1.003 -0.2905 0.2084 0.0338 43184TIP3 H139615 8.634 3.054 0.966 0.1560 0.2808 0.8630 43184TIP3 H239616 8.499 3.020 1.025 -1.1299 0.2149 -1.9583 43185TIP3 OH239617 3.663 6.790 0.085 0.0281 0.0589 -0.4717 43185TIP3 H139618 3.571 6.809 0.070 0.4309 1.6078 -1.1289 43185TIP3 H239619 3.692 6.745 0.005 0.1975 1.0069 -0.9678 43186TIP3 OH239620 0.640 11.474 21.146 -0.7897 -0.9550 0.0539 43186TIP3 H139621 0.608 11.561 21.171 -0.0279 -1.0136 1.2623 43186TIP3 H239622 0.709 11.454 21.209 0.7505 -1.3971 -1.6757 43187TIP3 OH239623 8.452 4.907 22.043 0.3264 -0.6883 0.6075 43187TIP3 H139624 8.411 4.850 22.109 -1.0791 1.2833 1.5550 43187TIP3 H239625 8.436 4.863 21.960 0.1629 -2.1536 1.3750 43188TIP3 OH239626 1.052 1.480 22.179 -0.2222 -0.4577 0.0887 43188TIP3 H139627 1.116 1.416 22.209 1.2631 1.3538 0.9701 43188TIP3 H239628 0.967 1.442 22.201 0.5266 -2.6427 -0.5581 43189TIP3 OH239629 4.805 6.382 2.719 -0.1793 0.5958 0.2216 43189TIP3 H139630 4.773 6.428 2.641 1.8750 -1.8403 -2.2888 43189TIP3 H239631 4.899 6.397 2.719 -0.0287 -0.1135 1.8274 43190TIP3 OH239632 10.329 0.920 20.350 0.0126 -0.4028 0.1428 43190TIP3 H139633 10.259 0.931 20.415 -1.5430 0.9537 -1.6467 43190TIP3 H239634 10.359 0.830 20.363 -0.3438 -0.2570 2.5760 43191TIP3 OH239635 7.823 4.805 21.613 0.5321 -0.3388 -0.4625 43191TIP3 H139636 7.761 4.789 21.542 0.0583 -0.7304 0.0334 43191TIP3 H239637 7.894 4.854 21.572 -0.0571 0.0322 -1.0562 43192TIP3 OH239638 2.140 11.458 18.927 0.3733 0.0486 -0.2769 43192TIP3 H139639 2.139 11.550 18.952 -1.0259 0.0392 -0.2373 43192TIP3 H239640 2.159 11.459 18.833 -0.0983 0.4097 -0.3708 43193TIP3 OH239641 6.629 4.408 22.106 0.0124 -0.1029 0.0533 43193TIP3 H139642 6.719 4.394 22.078 -0.6454 0.2163 -2.5212 43193TIP3 H239643 6.630 4.493 22.149 1.3837 -1.3235 2.6464 43194TIP3 OH239644 10.403 9.602 1.157 -0.6131 -0.1095 0.2134 43194TIP3 H139645 10.320 9.617 1.112 -0.6090 -1.2340 -0.1916 43194TIP3 H239646 10.421 9.509 1.145 1.3851 0.3600 -0.8979 43195TIP3 OH239647 11.153 0.792 2.434 -0.1319 0.0460 -0.6349 43195TIP3 H139648 11.232 0.745 2.408 0.2971 0.1688 0.4025 43195TIP3 H239649 11.122 0.833 2.354 0.6515 -0.3030 -1.1281 43196TIP3 OH239650 7.719 5.648 0.978 0.2666 0.5740 0.1706 43196TIP3 H139651 7.706 5.686 0.891 -0.2748 1.4810 0.6305 43196TIP3 H239652 7.694 5.556 0.968 -1.2751 1.0066 -0.2939 43197TIP3 OH239653 8.878 6.056 1.784 -0.3366 -0.8997 -0.1158 43197TIP3 H139654 8.866 6.108 1.705 0.3995 -1.9461 -0.9317 43197TIP3 H239655 8.836 6.108 1.853 0.9661 1.1214 -0.7512 43198TIP3 OH239656 8.715 9.168 18.766 0.0627 0.0944 0.0429 43198TIP3 H139657 8.806 9.140 18.780 0.4056 0.6163 -1.0168 43198TIP3 H239658 8.692 9.130 18.681 -0.9039 -0.4823 0.5478 43199TIP3 OH239659 5.149 4.953 21.325 0.0594 0.2027 0.0113 43199TIP3 H139660 5.243 4.944 21.340 -0.2165 0.4445 2.2653 43199TIP3 H239661 5.132 5.047 21.331 -0.4094 0.1146 0.1262 43200TIP3 OH239662 8.769 4.306 0.435 0.1485 0.1190 0.1990 43200TIP3 H139663 8.776 4.321 0.529 -1.5725 0.1610 0.3449 43200TIP3 H239664 8.690 4.253 0.425 -0.7549 1.6559 -1.3556 43201TIP3 OH239665 3.459 9.819 3.668 -0.3770 0.5085 -0.3458 43201TIP3 H139666 3.363 9.826 3.670 -0.4671 -0.7260 0.5534 43201TIP3 H239667 3.489 9.909 3.656 -1.5769 1.3497 2.2623 43202TIP3 OH239668 10.750 5.649 3.019 0.3581 0.2934 0.3802 43202TIP3 H139669 10.747 5.566 3.067 -0.4672 -0.2354 -0.5655 43202TIP3 H239670 10.773 5.714 3.086 -0.4079 -0.4771 1.4233 43203TIP3 OH239671 1.239 4.030 2.769 0.0539 0.2747 0.6933 43203TIP3 H139672 1.271 3.941 2.784 1.6884 0.9680 1.6284 43203TIP3 H239673 1.166 4.020 2.708 1.8959 -1.4598 -1.3708 43204TIP3 OH239674 4.661 10.816 19.565 0.3987 0.3533 -0.0739 43204TIP3 H139675 4.601 10.795 19.494 0.1948 0.3700 0.0919 43204TIP3 H239676 4.637 10.756 19.636 0.3909 0.5486 0.0919 43205TIP3 OH239677 6.641 4.886 21.676 -0.2333 -0.0327 -0.5171 43205TIP3 H139678 6.665 4.797 21.648 0.9065 0.0821 0.0403 43205TIP3 H239679 6.718 4.939 21.656 -0.9549 0.8614 -0.9530 43206TIP3 OH239680 4.070 5.800 19.632 0.1615 -0.0053 -0.3716 43206TIP3 H139681 3.985 5.763 19.657 -0.6780 0.4038 -2.3664 43206TIP3 H239682 4.120 5.804 19.713 -1.9316 0.2591 0.9797 43207TIP3 OH239683 6.648 8.613 19.658 0.7586 0.4511 -0.4661 43207TIP3 H139684 6.652 8.555 19.582 -1.0999 1.4655 -1.3949 43207TIP3 H239685 6.699 8.690 19.632 3.3752 -0.7240 0.8335 43208TIP3 OH239686 7.668 5.167 1.147 -0.3426 -0.4670 -0.1149 43208TIP3 H139687 7.597 5.153 1.084 1.5739 -1.1729 -2.2741 43208TIP3 H239688 7.681 5.082 1.189 -1.5732 -0.0138 1.2634 43209TIP3 OH239689 10.720 6.743 0.836 -0.1984 -0.7844 0.1848 43209TIP3 H139690 10.752 6.738 0.746 -0.6506 0.2639 -0.0488 43209TIP3 H239691 10.764 6.671 0.882 2.2563 0.3774 -0.1952 43210TIP3 OH239692 4.878 8.251 20.800 -0.2496 -0.8326 0.4967 43210TIP3 H139693 4.880 8.304 20.880 -1.1798 -1.1736 0.7572 43210TIP3 H239694 4.964 8.266 20.760 -0.3372 0.5510 0.7663 43211TIP3 OH239695 5.711 7.971 21.193 -0.1094 -0.2293 0.2553 43211TIP3 H139696 5.651 7.978 21.119 -0.0577 -0.6296 0.1754 43211TIP3 H239697 5.667 8.018 21.264 0.4350 1.3248 -0.3921 43212TIP3 OH239698 0.791 0.547 20.096 -0.6701 -0.2218 -0.2706 43212TIP3 H139699 0.714 0.604 20.091 -0.0553 0.5724 -1.1679 43212TIP3 H239700 0.771 0.474 20.038 0.0285 1.0068 -2.1661 43213TIP3 OH239701 4.974 9.807 1.953 -0.0068 -0.2777 0.3946 43213TIP3 H139702 4.932 9.737 2.003 1.0183 -0.4264 1.0615 43213TIP3 H239703 4.955 9.786 1.861 -2.7655 0.5365 0.6841 43214TIP3 OH239704 0.306 0.642 1.030 0.5776 -0.2349 -0.4279 43214TIP3 H139705 0.266 0.556 1.016 0.5199 -0.2468 -0.2015 43214TIP3 H239706 0.346 0.664 0.946 -2.2904 1.0256 -1.5851 43215TIP3 OH239707 0.481 1.754 20.483 -0.1240 -0.0290 -0.2718 43215TIP3 H139708 0.451 1.725 20.569 -2.0112 1.9672 -0.1534 43215TIP3 H239709 0.495 1.674 20.433 -1.5644 -1.1840 1.0874 43216TIP3 OH239710 8.151 7.244 1.734 -0.1600 0.2751 0.1515 43216TIP3 H139711 8.204 7.165 1.730 0.3328 0.5977 0.2088 43216TIP3 H239712 8.186 7.301 1.665 -1.5161 -0.1495 -0.9345 43217TIP3 OH239713 1.852 6.330 20.917 0.4916 0.2956 -0.0914 43217TIP3 H139714 1.864 6.264 20.985 -0.0168 -1.7880 -1.9104 43217TIP3 H239715 1.797 6.397 20.958 0.9340 -0.4469 1.8014 43218TIP3 OH239716 2.604 7.761 1.814 0.1505 0.3955 -0.6894 43218TIP3 H139717 2.625 7.853 1.828 1.1268 -0.0984 1.5156 43218TIP3 H239718 2.534 7.743 1.877 0.2246 -0.4590 -0.8440 43219TIP3 OH239719 2.492 3.859 3.595 -0.3804 -0.0036 -0.3617 43219TIP3 H139720 2.553 3.794 3.630 -1.2355 -1.3333 -1.2189 43219TIP3 H239721 2.532 3.943 3.615 1.3330 -0.8138 -0.2051 43220TIP3 OH239722 9.152 9.999 19.364 -0.0108 -0.0893 -0.2916 43220TIP3 H139723 9.081 10.001 19.428 0.1978 -0.9995 -0.0191 43220TIP3 H239724 9.126 10.063 19.298 -0.0489 1.1768 0.8881 43221TIP3 OH239725 10.673 0.281 19.109 -0.1389 -0.4042 -0.4288 43221TIP3 H139726 10.714 0.272 19.023 -0.4858 -1.3102 -0.5086 43221TIP3 H239727 10.601 0.344 19.095 0.9252 0.8731 -0.3750 43222TIP3 OH239728 2.903 8.939 1.614 -0.2068 0.2985 -0.3834 43222TIP3 H139729 2.979 8.887 1.638 -1.0360 -1.3484 -1.1671 43222TIP3 H239730 2.838 8.919 1.681 -0.0931 1.4655 0.1126 43223TIP3 OH239731 2.563 0.536 2.907 0.3299 0.0918 -0.1523 43223TIP3 H139732 2.477 0.535 2.949 0.6034 -0.0142 0.4192 43223TIP3 H239733 2.582 0.628 2.893 -0.4388 0.0650 -1.4669 43224TIP3 OH239734 3.504 4.557 20.606 0.2540 0.0589 -0.9877 43224TIP3 H139735 3.427 4.514 20.643 -0.2186 1.3124 -0.4822 43224TIP3 H239736 3.557 4.581 20.682 2.1092 -2.4251 -1.3708 43225TIP3 OH239737 1.496 3.896 20.633 0.4382 0.5247 0.8506 43225TIP3 H139738 1.416 3.923 20.587 -0.2948 -0.4021 1.5555 43225TIP3 H239739 1.526 3.819 20.586 2.3849 2.2626 -0.9881 43226TIP3 OH239740 8.211 2.299 19.466 -0.5348 0.0187 0.6019 43226TIP3 H139741 8.307 2.300 19.462 -0.5178 2.6689 -0.3882 43226TIP3 H239742 8.186 2.212 19.433 1.4724 0.5112 -2.7023 43227TIP3 OH239743 5.412 3.296 3.814 0.1695 -0.6312 0.0834 43227TIP3 H139744 5.495 3.333 3.846 0.6649 -2.0230 0.4431 43227TIP3 H239745 5.434 3.208 3.786 -1.1874 -0.9868 0.0750 43228TIP3 OH239746 9.075 2.914 0.878 -0.0044 -0.5839 0.2004 43228TIP3 H139747 9.012 2.925 0.949 -0.3172 -0.8269 -0.0405 43228TIP3 H239748 9.160 2.906 0.923 0.1908 2.0751 0.4482 43229TIP3 OH239749 9.578 11.141 22.274 0.0637 -0.0399 -0.0040 43229TIP3 H139750 9.519 11.132 22.349 -1.0443 0.1600 -0.8405 43229TIP3 H239751 9.666 11.136 22.313 -0.4624 1.3485 1.4736 43230TIP3 OH239752 5.373 2.672 1.633 0.3857 0.2592 -0.1838 43230TIP3 H139753 5.389 2.581 1.607 -0.3849 0.4261 -1.3198 43230TIP3 H239754 5.373 2.670 1.729 -0.9547 -1.1994 -0.1742 43231TIP3 OH239755 0.840 1.965 1.883 0.6645 0.2339 0.2670 43231TIP3 H139756 0.932 1.958 1.859 0.4560 0.1143 -0.5604 43231TIP3 H239757 0.810 1.874 1.889 0.0662 0.2491 -1.7501 43232TIP3 OH239758 8.619 8.644 0.483 -0.2624 0.2086 0.2925 43232TIP3 H139759 8.634 8.587 0.558 1.6071 0.2002 -0.0292 43232TIP3 H239760 8.602 8.585 0.410 0.5814 0.0858 0.1844 43233TIP3 OH239761 8.926 0.356 20.854 -0.1804 -0.0587 -0.0360 43233TIP3 H139762 8.948 0.303 20.931 -0.3677 -0.0577 0.0194 43233TIP3 H239763 8.895 0.439 20.889 -0.6685 -0.2091 -0.0960 43234TIP3 OH239764 5.505 6.768 19.259 -0.2555 0.4327 0.0538 43234TIP3 H139765 5.478 6.856 19.287 -1.5850 -0.4177 1.6447 43234TIP3 H239766 5.559 6.736 19.331 -0.9966 -0.5927 0.1682 43235TIP3 OH239767 8.003 8.835 21.014 0.0297 -0.3983 0.2695 43235TIP3 H139768 7.930 8.781 21.045 -0.6077 -0.6902 -1.5780 43235TIP3 H239769 7.969 8.924 21.014 -0.9310 -0.6977 -2.0149 43236TIP3 OH239770 0.670 2.332 20.645 -0.2954 0.3103 -0.3726 43236TIP3 H139771 0.753 2.328 20.599 -0.6719 -2.4250 -0.9698 43236TIP3 H239772 0.693 2.350 20.736 0.7155 2.0157 -0.9172 43237TIP3 OH239773 1.150 10.243 2.294 0.1159 -0.0353 -0.3212 43237TIP3 H139774 1.225 10.250 2.353 -0.7032 1.5906 0.5997 43237TIP3 H239775 1.073 10.247 2.352 -0.6971 0.7940 -1.4158 43238TIP3 OH239776 8.668 4.583 1.115 0.1277 -0.1950 -0.4312 43238TIP3 H139777 8.615 4.660 1.095 -0.5270 -0.9720 -1.7393 43238TIP3 H239778 8.757 4.618 1.122 -0.2740 0.8135 -0.1321 43239TIP3 OH239779 1.341 3.321 21.726 -0.3578 0.2992 0.5979 43239TIP3 H139780 1.349 3.345 21.818 1.3788 0.6460 0.3920 43239TIP3 H239781 1.378 3.233 21.721 1.5844 1.0906 -0.0682 43240TIP3 OH239782 9.571 6.810 3.395 -0.0546 0.3704 -0.0078 43240TIP3 H139783 9.612 6.839 3.313 -0.9323 1.3039 -0.1350 43240TIP3 H239784 9.486 6.775 3.368 -0.2360 0.4391 0.4629 43241TIP3 OH239785 3.886 1.488 1.692 0.1000 -0.4390 0.0501 43241TIP3 H139786 3.916 1.515 1.605 -0.9974 -0.2395 -0.2816 43241TIP3 H239787 3.899 1.566 1.747 -1.0463 0.0889 -0.4033 43242TIP3 OH239788 10.856 4.812 20.662 -0.6264 -0.4229 0.3151 43242TIP3 H139789 10.883 4.865 20.737 -0.0784 -1.0391 0.5598 43242TIP3 H239790 10.889 4.724 20.681 -2.4452 -1.1314 0.4385 43243TIP3 OH239791 0.824 6.602 1.472 -0.1848 0.3514 0.0077 43243TIP3 H139792 0.907 6.559 1.451 -0.0509 0.5498 0.1166 43243TIP3 H239793 0.774 6.537 1.521 -0.9959 -0.5641 -1.9252 43244TIP3 OH239794 11.433 11.196 21.223 0.1104 -0.0030 0.2418 43244TIP3 H139795 11.364 11.156 21.170 0.2099 1.0772 -0.7263 43244TIP3 H239796 11.388 11.266 21.272 0.6952 1.5201 -1.3061 43245TIP3 OH239797 5.321 9.176 0.455 0.7905 -0.3718 -0.1155 43245TIP3 H139798 5.388 9.116 0.486 0.9716 0.4204 1.1119 43245TIP3 H239799 5.317 9.244 0.523 -0.9519 -0.1790 -0.3720 43246TIP3 OH239800 1.032 8.108 20.946 0.0894 -0.3764 -0.2639 43246TIP3 H139801 1.056 8.141 20.860 0.2480 -0.2169 -0.1610 43246TIP3 H239802 0.944 8.073 20.935 -0.2614 0.4790 -0.2847 43247TIP3 OH239803 1.351 1.076 3.364 0.4294 -0.5961 0.2010 43247TIP3 H139804 1.396 0.996 3.337 -0.9958 -1.0691 -0.9092 43247TIP3 H239805 1.376 1.140 3.297 -0.2799 -0.7769 -0.2459 43248TIP3 OH239806 3.619 7.453 20.240 0.4959 -0.5810 -0.8397 43248TIP3 H139807 3.664 7.371 20.261 -1.0042 -1.3392 -0.4418 43248TIP3 H239808 3.584 7.483 20.323 -1.0361 -0.8504 -1.3532 43249TIP3 OH239809 4.888 0.356 20.747 -0.1865 0.3315 0.3863 43249TIP3 H139810 4.943 0.434 20.759 0.9607 -0.3928 -0.0433 43249TIP3 H239811 4.865 0.356 20.654 -1.4503 0.9495 0.6672 43250TIP3 OH239812 9.600 3.690 1.613 0.0406 -0.5598 0.7910 43250TIP3 H139813 9.603 3.621 1.548 1.7547 0.9350 -0.8621 43250TIP3 H239814 9.542 3.757 1.576 1.6900 0.6789 0.2874 43251TIP3 OH239815 5.792 6.777 1.323 0.0124 -0.6767 -0.3055 43251TIP3 H139816 5.702 6.749 1.338 -0.2017 -0.3743 -0.9876 43251TIP3 H239817 5.798 6.862 1.366 -0.2322 -0.3823 -0.8480 43252TIP3 OH239818 6.681 5.426 21.828 -0.8143 0.4131 -0.0586 43252TIP3 H139819 6.738 5.443 21.753 2.2559 -0.7338 1.8277 43252TIP3 H239820 6.703 5.495 21.891 -2.3388 0.5689 0.3355 43253TIP3 OH239821 7.108 7.197 1.394 0.7721 -0.2583 -0.1118 43253TIP3 H139822 7.187 7.147 1.413 0.1622 -1.6851 -1.1183 43253TIP3 H239823 7.116 7.221 1.302 -0.2320 -0.9620 -0.4014 43254TIP3 OH239824 7.988 3.111 20.380 -0.1826 -0.0399 0.1604 43254TIP3 H139825 8.003 3.199 20.345 0.9953 -0.0899 0.4891 43254TIP3 H239826 8.075 3.070 20.380 -0.4783 -0.7177 1.2879 43255TIP3 OH239827 9.140 0.742 20.381 0.3884 -0.3472 1.0117 43255TIP3 H139828 9.053 0.720 20.349 0.7219 -1.0759 0.5770 43255TIP3 H239829 9.132 0.831 20.416 -0.9861 -1.0605 2.6821 43256TIP3 OH239830 10.789 10.587 21.282 -0.0958 0.1113 -0.4957 43256TIP3 H139831 10.793 10.517 21.348 0.9017 0.6986 0.1051 43256TIP3 H239832 10.827 10.663 21.326 -1.4488 1.1363 -1.0327 43257TIP3 OH239833 9.956 11.494 0.103 0.1931 -0.3699 -0.0460 43257TIP3 H139834 10.040 11.496 0.150 -0.3487 -1.8113 1.0518 43257TIP3 H239835 9.890 11.499 0.171 -0.6235 -0.3069 -0.8258 43258TIP3 OH239836 6.780 1.110 0.137 -0.0689 -0.3367 0.3052 43258TIP3 H139837 6.853 1.118 0.076 1.8607 -1.0729 2.3730 43258TIP3 H239838 6.817 1.064 0.212 -2.3509 0.4199 1.9949 43259TIP3 OH239839 4.302 3.703 21.597 -0.2482 0.4221 -0.1803 43259TIP3 H139840 4.238 3.722 21.665 -0.4218 -2.8524 0.7552 43259TIP3 H239841 4.250 3.691 21.518 -0.7297 -1.0697 0.3295 43260TIP3 OH239842 5.588 2.944 1.581 -0.3982 0.6674 0.3382 43260TIP3 H139843 5.608 3.001 1.506 -0.6573 -0.1441 -0.3557 43260TIP3 H239844 5.628 2.989 1.656 1.6428 0.4863 -0.5771 43261TIP3 OH239845 7.946 2.486 20.590 0.1356 0.2628 -0.2760 43261TIP3 H139846 7.915 2.406 20.632 0.8829 0.1175 0.0176 43261TIP3 H239847 7.898 2.556 20.633 1.3361 0.1743 1.3054 43262TIP3 OH239848 4.230 0.393 1.430 0.6422 -0.4023 -0.3009 43262TIP3 H139849 4.220 0.298 1.439 0.7494 -0.4399 -0.5602 43262TIP3 H239850 4.295 0.416 1.496 -0.6942 -0.2410 0.9791 43263TIP3 OH239851 1.374 6.041 19.132 -0.0690 0.1985 -0.2819 43263TIP3 H139852 1.348 6.107 19.067 -0.0241 -0.7495 -1.2947 43263TIP3 H239853 1.449 5.998 19.092 -0.5617 -0.9616 0.0274 43264TIP3 OH239854 1.053 0.173 20.649 -0.0212 0.3115 0.2817 43264TIP3 H139855 1.059 0.082 20.676 -0.2422 -0.1300 -1.0643 43264TIP3 H239856 0.965 0.200 20.673 0.2117 0.3415 1.1371 43265TIP3 OH239857 9.190 3.404 21.964 -0.2107 0.2407 0.2887 43265TIP3 H139858 9.246 3.420 22.041 1.0932 -1.7176 -0.1893 43265TIP3 H239859 9.246 3.426 21.889 -1.2717 1.5334 -0.1714 43266TIP3 OH239860 9.599 5.398 20.065 0.3049 0.1103 0.0491 43266TIP3 H139861 9.640 5.483 20.046 -1.4591 0.9499 -0.1617 43266TIP3 H239862 9.506 5.412 20.049 -0.5151 -0.9249 3.2321 43267TIP3 OH239863 3.816 6.923 0.619 -0.1763 1.0364 -0.6436 43267TIP3 H139864 3.741 6.968 0.580 0.2835 -0.8127 -4.0704 43267TIP3 H239865 3.837 6.853 0.557 1.5010 -1.5042 2.4831 43268TIP3 OH239866 5.398 0.394 3.592 0.5551 -0.4443 0.1992 43268TIP3 H139867 5.426 0.304 3.612 -1.0671 -0.8155 1.0375 43268TIP3 H239868 5.436 0.447 3.661 0.7194 -0.6401 0.2600 43269TIP3 OH239869 1.259 8.008 0.457 -0.7086 -0.2763 -0.2024 43269TIP3 H139870 1.328 7.964 0.507 -2.3173 -2.3344 0.3426 43269TIP3 H239871 1.306 8.061 0.392 1.4071 -3.0545 -1.1164 43270TIP3 OH239872 1.737 6.984 19.991 0.1245 -0.5288 -0.1944 43270TIP3 H139873 1.767 6.924 19.923 2.6542 -0.8451 1.0698 43270TIP3 H239874 1.816 7.029 20.020 -0.9667 0.1141 2.0133 43271TIP3 OH239875 10.743 1.321 3.516 -0.1466 -0.2057 0.1018 43271TIP3 H139876 10.802 1.360 3.451 -0.6298 0.4307 0.0369 43271TIP3 H239877 10.696 1.396 3.554 -0.7885 -0.6904 0.2776 43272TIP3 OH239878 0.608 7.094 20.538 -0.6767 -0.1614 -0.0732 43272TIP3 H139879 0.583 7.027 20.476 -0.7261 -0.5247 0.3341 43272TIP3 H239880 0.526 7.134 20.566 -0.6980 -0.3726 0.1720 43273TIP3 OH239881 4.667 0.538 20.162 0.3210 -0.0457 -0.1347 43273TIP3 H139882 4.576 0.512 20.171 0.7153 -0.6702 3.2862 43273TIP3 H239883 4.663 0.621 20.114 -1.8499 -0.8089 -1.4245 43274TIP3 OH239884 0.402 0.557 22.237 0.4370 0.2608 -0.2613 43274TIP3 H139885 0.375 0.591 22.152 -0.1045 -0.9152 -0.5772 43274TIP3 H239886 0.364 0.470 22.241 0.0814 0.4653 1.3829 43275TIP3 OH239887 9.093 2.535 21.258 -0.8205 0.1425 -0.0942 43275TIP3 H139888 9.139 2.611 21.294 -1.2616 -0.6101 2.1973 43275TIP3 H239889 9.161 2.467 21.253 -0.7865 0.2093 -0.6579 43276TIP3 OH239890 8.862 10.681 20.148 -0.2500 0.3351 -0.3971 43276TIP3 H139891 8.819 10.598 20.169 -0.8640 0.3929 -1.3508 43276TIP3 H239892 8.794 10.733 20.104 -0.3942 2.0216 1.6230 43277TIP3 OH239893 0.994 1.172 20.270 -0.0336 -0.1460 0.2254 43277TIP3 H139894 1.075 1.218 20.294 1.6435 -3.1685 0.8842 43277TIP3 H239895 0.930 1.203 20.334 0.6668 2.0312 -0.0521 43278TIP3 OH239896 7.210 0.880 20.959 0.5515 -0.3715 -0.4396 43278TIP3 H139897 7.250 0.815 20.901 -1.6164 -0.5168 -1.8559 43278TIP3 H239898 7.232 0.964 20.919 1.5102 -0.3062 0.1880 43279TIP3 OH239899 7.879 11.320 0.902 0.2956 -0.6493 0.4018 43279TIP3 H139900 7.970 11.350 0.906 0.4606 -0.8701 -1.2106 43279TIP3 H239901 7.885 11.229 0.875 -0.3921 -0.9650 1.2517 43280TIP3 OH239902 3.289 8.175 19.636 0.1955 0.1352 0.6697 43280TIP3 H139903 3.241 8.248 19.677 2.1168 1.3762 0.8558 43280TIP3 H239904 3.263 8.098 19.687 -0.7705 0.9285 1.4297 43281TIP3 OH239905 9.863 1.010 20.376 0.4790 0.1563 0.0718 43281TIP3 H139906 9.778 1.050 20.394 1.4077 0.6459 4.6374 43281TIP3 H239907 9.843 0.918 20.358 -1.0903 0.5271 -0.2103 43282TIP3 OH239908 6.146 6.419 0.118 -0.2305 -0.0939 -0.1359 43282TIP3 H139909 6.154 6.436 0.212 -0.3782 -0.4411 -0.0598 43282TIP3 H239910 6.217 6.470 0.078 -1.0095 1.1803 0.0275 43283TIP3 OH239911 3.188 3.867 20.335 -0.2120 -0.5473 0.3825 43283TIP3 H139912 3.214 3.902 20.250 3.9238 1.5404 2.2015 43283TIP3 H239913 3.221 3.777 20.336 -1.8363 -1.2017 -0.7200 43284TIP3 OH239914 11.530 3.901 1.253 0.2806 -0.1270 -0.4455 43284TIP3 H139915 11.478 3.940 1.324 -1.4278 -1.9505 -0.5995 43284TIP3 H239916 11.607 3.957 1.245 -0.8198 1.6763 1.0163 43285TIP3 OH239917 8.713 9.259 18.231 0.1164 0.3549 -0.5123 43285TIP3 H139918 8.751 9.307 18.157 1.4017 0.9462 0.4833 43285TIP3 H239919 8.619 9.275 18.224 0.4246 2.4171 -0.6629 43286TIP3 OH239920 2.219 6.276 20.776 -0.1315 -0.0645 -0.5263 43286TIP3 H139921 2.165 6.231 20.841 0.3670 0.5602 0.3367 43286TIP3 H239922 2.232 6.363 20.812 -2.0678 1.2346 -2.6988 43287TIP3 OH239923 10.337 0.276 19.922 0.3484 0.1875 0.4824 43287TIP3 H139924 10.288 0.343 19.874 0.3644 -0.2494 -0.1616 43287TIP3 H239925 10.343 0.310 20.011 -1.6044 0.0023 0.7257 43288TIP3 OH239926 3.958 3.835 20.345 -0.1495 -0.3187 0.0534 43288TIP3 H139927 4.024 3.900 20.319 0.5235 -0.9635 0.1065 43288TIP3 H239928 3.883 3.854 20.288 0.3072 0.0368 -0.4503 43289TIP3 OH239929 2.360 0.791 22.180 0.4456 -0.4818 -0.1607 43289TIP3 H139930 2.266 0.790 22.167 0.4479 -0.7100 -0.1632 43289TIP3 H239931 2.386 0.882 22.166 0.0553 -0.1720 1.0269 43290TIP3 OH239932 10.993 6.888 0.358 -0.0177 0.7232 0.0370 43290TIP3 H139933 11.052 6.910 0.429 0.5203 0.5786 -0.3575 43290TIP3 H239934 11.051 6.864 0.285 -0.5525 -0.6732 0.0310 43291TIP3 OH239935 1.884 5.401 1.654 0.2009 0.1404 0.3110 43291TIP3 H139936 1.925 5.386 1.739 0.8551 -0.4263 -0.0902 43291TIP3 H239937 1.817 5.467 1.670 -3.7178 -3.8674 2.5381 43292TIP3 OH239938 7.971 3.612 0.114 0.3574 0.0345 0.7611 43292TIP3 H139939 7.993 3.683 0.175 1.8447 -1.5961 2.2277 43292TIP3 H239940 7.876 3.618 0.104 0.3765 1.8436 1.3188 43293TIP3 OH239941 9.805 6.856 21.842 -0.1651 0.0995 0.0776 43293TIP3 H139942 9.832 6.783 21.897 1.7179 0.5030 -0.2592 43293TIP3 H239943 9.735 6.820 21.787 1.2973 -1.7484 -0.6877 43294TIP3 OH239944 2.777 6.155 1.456 0.6909 -0.8188 -0.2914 43294TIP3 H139945 2.701 6.106 1.486 -0.5673 1.5257 0.5941 43294TIP3 H239946 2.850 6.094 1.465 -0.8352 -2.6326 0.3246 43295TIP3 OH239947 4.987 7.163 20.043 0.3061 0.0885 0.4447 43295TIP3 H139948 5.015 7.096 20.106 1.6833 -0.8604 -1.0849 43295TIP3 H239949 5.069 7.202 20.012 -0.3921 1.1855 -0.0764 43296TIP3 OH239950 6.021 1.395 3.418 -0.1935 0.2287 0.0887 43296TIP3 H139951 6.019 1.308 3.379 -0.1890 0.2375 0.0685 43296TIP3 H239952 6.105 1.432 3.391 -0.6780 0.6699 -0.8595 43297TIP3 OH239953 5.326 9.017 21.298 0.3294 0.4125 0.3877 43297TIP3 H139954 5.276 8.935 21.299 1.1261 -0.2400 -2.6024 43297TIP3 H239955 5.414 8.992 21.324 1.1688 -0.3019 -2.6973 43298TIP3 OH239956 2.651 6.071 1.892 -0.1577 -0.3568 -0.0529 43298TIP3 H139957 2.735 6.026 1.905 -0.2615 -0.9855 -1.3567 43298TIP3 H239958 2.589 6.000 1.875 -0.6094 0.1938 -0.7507 43299TIP3 OH239959 5.735 6.753 0.028 0.3255 -0.1078 0.3583 43299TIP3 H139960 5.830 6.753 0.035 0.3176 -0.9662 0.5553 43299TIP3 H239961 5.705 6.796 0.109 0.5608 1.1569 -0.2060 43300TIP3 OH239962 0.707 8.031 1.465 -0.0651 0.0603 -0.2135 43300TIP3 H139963 0.768 7.958 1.466 2.1371 1.8079 -0.1712 43300TIP3 H239964 0.702 8.059 1.557 0.3564 0.9281 -0.4487 43301TIP3 OH239965 9.063 2.858 19.606 0.1578 0.0533 -0.5026 43301TIP3 H139966 9.070 2.892 19.695 -0.3446 0.2923 -0.5538 43301TIP3 H239967 8.969 2.857 19.587 0.1645 -1.1952 -0.5677 43302TIP3 OH239968 4.278 6.932 2.248 -0.2260 0.0578 0.6524 43302TIP3 H139969 4.361 6.952 2.204 -0.5846 -1.0209 -0.5893 43302TIP3 H239970 4.217 6.997 2.215 -0.6643 -1.1600 -1.0626 43303TIP3 OH239971 9.439 0.091 21.408 -0.4980 -0.2908 0.3083 43303TIP3 H139972 9.353 0.102 21.449 -1.2701 -1.2927 -0.9644 43303TIP3 H239973 9.429 0.129 21.321 -0.2747 -2.1320 -0.5649 43304TIP3 OH239974 6.833 8.761 19.521 0.4573 -0.1898 -0.3542 43304TIP3 H139975 6.918 8.803 19.532 -0.1082 1.0655 -0.6265 43304TIP3 H239976 6.814 8.768 19.427 0.7967 -1.9832 -0.5959 43305TIP3 OH239977 2.544 2.227 12.128 -0.5308 0.6676 0.2356 43305TIP3 H139978 2.609 2.237 12.197 -0.2975 0.7518 0.0045 43305TIP3 H239979 2.552 2.306 12.075 0.0710 0.0951 -0.5434 43306TIP3 OH239980 4.578 1.854 22.032 -0.3018 0.0871 0.0146 43306TIP3 H139981 4.543 1.862 21.943 -1.4271 -1.0429 0.3209 43306TIP3 H239982 4.500 1.857 22.088 0.5024 2.3024 1.1042 43307TIP3 OH239983 7.290 11.422 3.673 0.4758 0.0143 0.2445 43307TIP3 H139984 7.197 11.402 3.668 0.0244 1.4940 1.7087 43307TIP3 H239985 7.315 11.443 3.583 -0.4293 -1.0475 -0.2741 43308TIP3 OH239986 7.500 7.564 3.110 0.6401 0.4145 0.1931 43308TIP3 H139987 7.586 7.586 3.074 0.6578 -1.2367 -0.9093 43308TIP3 H239988 7.439 7.579 3.037 0.0031 1.3743 0.9029 43309TIP3 OH239989 7.286 4.205 3.085 0.1949 0.1984 0.1327 43309TIP3 H139990 7.361 4.147 3.072 2.0595 2.1464 1.5287 43309TIP3 H239991 7.303 4.280 3.028 -1.3100 0.2118 -0.3614 43310TIP3 OH239992 9.449 3.774 18.366 0.3103 -0.0377 -0.2659 43310TIP3 H139993 9.394 3.706 18.404 1.0369 -1.4100 -1.5544 43310TIP3 H239994 9.387 3.839 18.333 -0.4508 -0.6219 -0.0104 43311TIP3 OH239995 1.638 8.341 13.401 -0.1708 0.7806 0.0427 43311TIP3 H139996 1.621 8.343 13.307 -0.7182 1.1213 0.1407 43311TIP3 H239997 1.625 8.250 13.426 2.9088 0.0188 -0.6983 43312TIP3 OH239998 2.360 1.268 1.394 0.4871 0.6849 -0.2593 43312TIP3 H139999 2.330 1.254 1.305 -0.3036 -0.2031 0.1253 43312TIP3 H240000 2.382 1.361 1.398 1.4353 0.5367 -1.6238 43313TIP3 OH240001 4.489 9.427 19.523 0.0478 -0.2900 -0.8296 43313TIP3 H140002 4.499 9.485 19.598 0.7945 1.4700 -2.1959 43313TIP3 H240003 4.463 9.343 19.560 1.1953 0.2746 1.4429 43314TIP3 OH240004 10.358 1.204 21.228 -0.7253 -0.1590 -0.0495 43314TIP3 H140005 10.272 1.239 21.208 0.0134 1.4341 -0.6092 43314TIP3 H240006 10.413 1.232 21.155 0.8966 1.3679 1.6445 43315TIP3 OH240007 10.647 5.099 19.107 0.1801 0.2742 -0.5072 43315TIP3 H140008 10.622 5.191 19.103 -0.4367 0.1372 -0.0012 43315TIP3 H240009 10.588 5.055 19.045 0.0103 0.1307 -0.2489 43316TIP3 OH240010 8.586 2.666 1.176 0.0777 -0.7432 0.1333 43316TIP3 H140011 8.560 2.640 1.087 0.0742 -0.0376 -0.0790 43316TIP3 H240012 8.656 2.605 1.199 1.0337 -0.0942 -0.9036 43317TIP3 OH240013 6.172 1.332 19.768 -0.2037 -0.3561 0.0470 43317TIP3 H140014 6.196 1.422 19.790 -0.8601 -0.5127 1.5349 43317TIP3 H240015 6.108 1.307 19.835 1.9948 -2.8540 1.4231 43318TIP3 OH240016 9.293 1.463 0.388 0.9936 0.2206 0.1076 43318TIP3 H140017 9.321 1.517 0.314 -3.3712 0.7627 -1.4570 43318TIP3 H240018 9.265 1.527 0.454 0.8660 -0.2271 0.4871 43319TIP3 OH240019 4.092 1.057 21.282 0.8035 0.3820 -0.1181 43319TIP3 H140020 4.093 0.962 21.272 1.8624 0.4974 -1.3654 43319TIP3 H240021 4.021 1.074 21.344 0.0523 -1.1501 -0.5195 43320TIP3 OH240022 7.429 11.011 0.457 0.2786 0.2975 0.2069 43320TIP3 H140023 7.490 10.966 0.399 0.5032 -2.9266 2.7097 43320TIP3 H240024 7.343 10.978 0.431 -0.0123 1.4652 -0.4136 43321TIP3 OH240025 1.824 7.883 13.767 0.7256 -0.9157 0.4359 43321TIP3 H140026 1.852 7.971 13.744 -0.6058 -1.0126 -1.8291 43321TIP3 H240027 1.895 7.826 13.738 0.0546 -0.8338 -1.5310 43322TIP3 OH240028 0.181 11.363 20.379 -0.2826 -0.1252 -0.1611 43322TIP3 H140029 0.154 11.438 20.328 -0.8388 0.2220 0.6233 43322TIP3 H240030 0.261 11.391 20.424 2.3361 -1.5625 -3.4639 43323TIP3 OH240031 4.460 10.571 19.590 0.2638 0.8769 0.0126 43323TIP3 H140032 4.524 10.592 19.658 0.0874 1.3134 0.0449 43323TIP3 H240033 4.512 10.553 19.512 0.4494 0.7136 0.1723 43324TIP3 OH240034 6.821 0.865 2.944 -0.5693 0.2674 0.1087 43324TIP3 H140035 6.830 0.894 3.035 1.1397 -0.7482 0.3204 43324TIP3 H240036 6.893 0.802 2.932 -1.4143 -0.4440 -1.6250 43325TIP3 OH240037 3.767 3.242 21.851 0.7657 0.0541 -0.2375 43325TIP3 H140038 3.824 3.176 21.811 1.2461 -0.7067 1.6004 43325TIP3 H240039 3.751 3.209 21.940 -0.9167 1.2567 -0.0516 43326TIP3 OH240040 0.133 4.341 21.683 -0.1775 -0.4015 0.3203 43326TIP3 H140041 0.063 4.339 21.747 -0.1666 -0.6074 0.3281 43326TIP3 H240042 0.204 4.389 21.726 -1.8355 4.0078 -1.3114 43327TIP3 OH240043 0.322 3.980 21.575 0.6279 0.1321 -0.3866 43327TIP3 H140044 0.324 3.941 21.487 0.6938 0.7279 -0.6515 43327TIP3 H240045 0.412 3.970 21.608 0.5642 -0.2395 -0.3143 43328TIP3 OH240046 4.903 11.294 3.607 -0.0723 -0.1036 0.2505 43328TIP3 H140047 4.828 11.332 3.653 0.3465 0.2887 0.6165 43328TIP3 H240048 4.980 11.335 3.648 0.3720 -1.0749 0.4002 43329TIP3 OH240049 4.135 8.951 2.624 0.2326 -0.3768 0.7418 43329TIP3 H140050 4.195 9.025 2.629 1.7807 -1.4463 -0.7455 43329TIP3 H240051 4.192 8.874 2.632 -1.1528 -1.4232 0.8904 43330TIP3 OH240052 0.546 5.893 19.328 0.4395 0.2900 0.0881 43330TIP3 H140053 0.475 5.852 19.280 0.9683 -2.3786 1.4184 43330TIP3 H240054 0.622 5.886 19.270 0.5483 -0.7943 0.3394 43331TIP3 OH240055 1.221 1.281 0.707 0.1483 0.6108 0.0173 43331TIP3 H140056 1.195 1.193 0.732 1.0167 0.4436 0.3738 43331TIP3 H240057 1.148 1.337 0.734 -1.1789 -0.1796 -1.7725 43332TIP3 OH240058 9.707 9.667 18.836 0.0195 -0.5200 -0.3169 43332TIP3 H140059 9.772 9.625 18.780 -0.6188 -0.3143 -1.2406 43332TIP3 H240060 9.687 9.749 18.792 -1.2208 -0.8011 -0.3116 43333TIP3 OH240061 9.408 5.618 21.229 0.1526 0.2077 0.1915 43333TIP3 H140062 9.340 5.677 21.260 -1.1365 -0.5844 -1.0307 43333TIP3 H240063 9.472 5.675 21.186 -0.8589 0.7780 -0.5910 43334TIP3 OH240064 5.107 5.720 2.278 0.7937 0.0919 0.0460 43334TIP3 H140065 5.172 5.690 2.341 0.4488 -2.0671 -0.5246 43334TIP3 H240066 5.156 5.735 2.197 0.7888 -0.2111 -0.0148 43335TIP3 OH240067 11.263 1.619 3.830 -0.3825 0.0241 0.5628 43335TIP3 H140068 11.176 1.625 3.869 -1.9099 -0.5795 -2.4075 43335TIP3 H240069 11.271 1.526 3.806 0.0700 0.4861 -1.1955 43336TIP3 OH240070 9.598 4.455 19.946 0.2404 -0.1692 -0.0592 43336TIP3 H140071 9.656 4.475 19.873 -0.0665 0.9913 0.0004 43336TIP3 H240072 9.655 4.419 20.014 1.1126 1.9858 0.4263 43337TIP3 OH240073 4.233 11.000 1.032 0.0690 -0.7240 -0.1505 43337TIP3 H140074 4.310 10.943 1.031 0.1443 -0.6863 1.3614 43337TIP3 H240075 4.163 10.947 0.993 0.3475 -1.5523 0.4519 43338TIP3 OH240076 4.118 7.491 1.038 0.0452 -0.1349 -0.0531 43338TIP3 H140077 4.042 7.485 0.980 -1.3476 0.4681 1.6467 43338TIP3 H240078 4.165 7.409 1.022 -1.5176 -1.0204 -0.3995 43339TIP3 OH240079 3.152 8.727 2.768 0.1995 -0.0329 0.0646 43339TIP3 H140080 3.168 8.780 2.846 -0.7470 1.0026 -0.4181 43339TIP3 H240081 3.233 8.733 2.717 0.7807 -0.6219 0.8943 43340TIP3 OH240082 4.634 5.110 22.212 0.4395 0.1669 -0.1927 43340TIP3 H140083 4.570 5.063 22.158 0.8821 0.0740 -0.6451 43340TIP3 H240084 4.585 5.182 22.251 0.1371 0.3155 -0.8300 43341TIP3 OH240085 1.122 3.320 19.789 -1.1381 0.4009 0.0461 43341TIP3 H140086 1.048 3.347 19.843 -1.3290 0.5711 -0.2995 43341TIP3 H240087 1.099 3.234 19.756 -0.3123 -0.4488 1.5587 43342TIP3 OH240088 4.645 4.647 19.970 0.3940 -0.4947 -0.7850 43342TIP3 H140089 4.604 4.674 20.053 -0.1452 -1.6562 -0.6548 43342TIP3 H240090 4.679 4.729 19.933 -1.5680 0.4517 -0.6423 43343TIP3 OH240091 6.039 0.270 19.230 0.0090 -0.3759 0.4970 43343TIP3 H140092 6.085 0.335 19.177 -1.8374 1.2246 0.7309 43343TIP3 H240093 5.990 0.322 19.294 -2.4924 -1.8742 -0.0572 43344TIP3 OH240094 0.248 7.824 1.191 -0.1775 0.1610 -0.2814 43344TIP3 H140095 0.183 7.804 1.258 0.1314 -1.7886 -0.5114 43344TIP3 H240096 0.275 7.739 1.157 -1.5472 1.0640 -4.1056 43345TIP3 OH240097 9.455 7.898 20.656 0.0516 -0.3764 -0.2197 43345TIP3 H140098 9.453 7.976 20.710 1.0937 0.6271 -1.5679 43345TIP3 H240099 9.523 7.843 20.695 1.3927 0.7076 -0.9421 43346TIP3 OH240100 3.366 4.243 1.522 0.0204 0.3160 -0.1633 43346TIP3 H140101 3.284 4.192 1.522 -0.5656 1.1786 -1.9230 43346TIP3 H240102 3.434 4.178 1.536 -0.7933 -0.8459 -1.2702 43347TIP3 OH240103 3.602 2.396 1.724 -0.0032 -0.3607 0.1583 43347TIP3 H140104 3.604 2.306 1.757 -0.7448 -0.1711 0.7601 43347TIP3 H240105 3.531 2.396 1.659 0.9995 -0.5642 -0.9871 43348TIP3 OH240106 10.826 7.977 20.999 -0.2567 -0.5990 0.2569 43348TIP3 H140107 10.732 7.981 20.982 -0.0896 0.1417 -0.5274 43348TIP3 H240108 10.860 8.062 20.972 0.9257 -1.4996 -1.2783 43349TIP3 OH240109 0.867 1.513 2.271 0.8172 0.1315 0.4055 43349TIP3 H140110 0.898 1.529 2.181 0.8224 0.7183 0.5107 43349TIP3 H240111 0.935 1.458 2.310 0.4533 -0.7692 -0.1803 43350TIP3 OH240112 6.077 2.146 20.781 0.5560 -0.4542 0.5090 43350TIP3 H140113 6.108 2.095 20.706 -2.5195 -0.0559 -1.2083 43350TIP3 H240114 5.995 2.104 20.807 1.5764 -0.6498 3.8503 43351TIP3 OH240115 8.731 2.751 19.065 0.3249 -0.2801 0.1656 43351TIP3 H140116 8.755 2.675 19.012 -1.1226 -0.9899 0.4965 43351TIP3 H240117 8.679 2.715 19.137 0.4120 0.9215 0.8484 43352TIP3 OH240118 0.132 0.894 22.338 0.2338 -0.1242 0.1432 43352TIP3 H140119 0.178 0.931 22.263 0.0072 -0.8604 -0.3631 43352TIP3 H240120 0.077 0.824 22.301 1.0973 -1.3749 1.1459 43353TIP3 OH240121 6.907 2.890 20.867 -0.1646 0.3870 0.2897 43353TIP3 H140122 6.954 2.904 20.785 0.2029 2.8326 0.8397 43353TIP3 H240123 6.968 2.920 20.935 -0.5655 -1.3129 1.4706 43354TIP3 OH240124 4.120 1.679 20.127 0.4003 -0.4041 -0.3845 43354TIP3 H140125 4.092 1.674 20.036 -0.5775 -1.7080 -0.0563 43354TIP3 H240126 4.038 1.685 20.177 0.8675 -0.6626 0.4388 43355TIP3 OH240127 5.412 6.781 21.612 -0.0211 0.3525 0.2390 43355TIP3 H140128 5.507 6.776 21.607 -0.0564 0.7118 -2.1390 43355TIP3 H240129 5.388 6.849 21.548 -1.9405 -0.8758 -0.4546 43356TIP3 OH240130 10.462 8.571 20.025 -0.2772 -0.0225 0.2556 43356TIP3 H140131 10.503 8.556 20.110 -0.1946 -0.5582 0.1249 43356TIP3 H240132 10.386 8.513 20.025 -0.4129 0.1540 0.0604 43357TIP3 OH240133 1.679 5.082 0.953 0.9058 0.5509 0.4594 43357TIP3 H140134 1.667 5.005 0.898 -0.7808 1.2301 -0.1951 43357TIP3 H240135 1.599 5.086 1.006 0.3804 2.4898 -0.3940 43358TIP3 OH240136 7.079 11.314 1.101 0.1607 -0.6457 0.1416 43358TIP3 H140137 7.079 11.359 1.185 2.4471 0.5365 -0.4038 43358TIP3 H240138 7.069 11.384 1.036 -1.2895 -1.5016 -0.6143 43359TIP3 OH240139 7.958 3.145 1.356 0.1028 -0.0559 0.0078 43359TIP3 H140140 7.888 3.079 1.359 0.0188 0.0531 0.4862 43359TIP3 H240141 8.006 3.133 1.438 2.0116 -1.6040 -1.2515 43360TIP3 OH240142 3.629 4.508 3.362 0.0797 0.1273 -0.0211 43360TIP3 H140143 3.574 4.526 3.286 -1.2225 1.1323 1.1001 43360TIP3 H240144 3.618 4.585 3.418 -1.0564 -1.6487 2.3634 43361TIP3 OH240145 1.041 8.753 1.731 -0.3711 0.5462 0.2617 43361TIP3 H140146 1.123 8.759 1.683 -1.4954 0.0682 -1.8318 43361TIP3 H240147 1.067 8.754 1.823 2.2613 -2.3897 -0.2742 43362TIP3 OH240148 2.666 8.573 20.056 0.2795 -0.0019 0.4146 43362TIP3 H140149 2.577 8.564 20.021 0.1784 -0.2255 0.7199 43362TIP3 H240150 2.658 8.547 20.148 1.2309 -2.9660 -0.2344 43363TIP3 OH240151 9.792 0.650 20.022 -0.4721 -0.0929 -0.2660 43363TIP3 H140152 9.828 0.697 19.946 -0.0403 0.5366 0.3214 43363TIP3 H240153 9.756 0.570 19.985 -1.1189 0.6366 -1.2796 43364TIP3 OH240154 10.907 5.176 21.126 0.4629 -0.4112 0.2191 43364TIP3 H140155 10.860 5.181 21.043 0.5948 1.4540 0.2126 43364TIP3 H240156 10.838 5.178 21.193 0.4530 1.3476 0.1901 43365TIP3 OH240157 5.017 5.687 20.366 -0.1142 -0.1039 -0.3563 43365TIP3 H140158 5.058 5.666 20.282 1.6221 -0.4106 0.5063 43365TIP3 H240159 4.930 5.719 20.343 0.9330 1.5959 -2.4211 43366TIP3 OH240160 3.919 9.534 3.169 0.0788 -0.8254 -0.2414 43366TIP3 H140161 3.912 9.502 3.259 -0.5811 -0.3133 -0.1022 43366TIP3 H240162 3.862 9.476 3.119 2.9474 -3.2820 -0.9794 43367TIP3 OH240163 11.490 8.010 18.946 0.5264 -0.2900 0.3112 43367TIP3 H140164 11.552 8.043 19.010 0.9957 -0.3681 -0.0982 43367TIP3 H240165 11.498 7.915 18.952 -0.7693 -0.3647 1.4338 43368TIP3 OH240166 1.009 11.495 0.870 -0.0137 0.2235 -0.1340 43368TIP3 H140167 0.950 11.555 0.916 -1.3513 -1.6735 0.7553 43368TIP3 H240168 1.038 11.435 0.938 -0.3270 -1.3487 -1.3475 43369TIP3 OH240169 2.004 6.202 21.483 0.2517 0.6740 0.2389 43369TIP3 H140170 2.002 6.115 21.444 0.8171 0.5464 0.4869 43369TIP3 H240171 1.970 6.188 21.572 -0.5419 0.8735 -0.0229 43370TIP3 OH240172 6.749 3.603 21.577 0.4036 -0.4269 0.0802 43370TIP3 H140173 6.714 3.626 21.663 -0.1068 -0.8433 -0.0070 43370TIP3 H240174 6.697 3.656 21.515 -0.6642 -1.6542 -0.1091 43371TIP3 OH240175 0.765 1.697 19.353 0.4470 -0.1116 0.1343 43371TIP3 H140176 0.695 1.631 19.349 1.8634 -1.7398 0.8694 43371TIP3 H240177 0.724 1.771 19.397 -1.3586 -0.2483 -1.1719 43372TIP3 OH240178 9.859 7.104 1.772 -0.2521 0.3080 -0.3755 43372TIP3 H140179 9.884 7.153 1.694 0.4377 1.3302 0.4611 43372TIP3 H240180 9.866 7.012 1.746 0.3196 0.6316 -1.4130 43373TIP3 OH240181 0.164 3.744 19.473 0.0493 -0.5066 0.1246 43373TIP3 H140182 0.077 3.761 19.435 0.4770 0.4230 -0.4846 43373TIP3 H240183 0.185 3.655 19.446 -0.1943 -0.3045 -0.7742 43374TIP3 OH240184 4.569 9.888 18.532 0.4359 1.1333 0.2760 43374TIP3 H140185 4.501 9.842 18.580 -1.2272 2.1620 -0.9740 43374TIP3 H240186 4.646 9.832 18.540 -1.2018 -1.3760 -0.3376 43375TIP3 OH240187 10.454 4.265 0.281 -0.2820 0.0474 0.1495 43375TIP3 H140188 10.449 4.244 0.188 -2.1317 2.9702 -0.5582 43375TIP3 H240189 10.534 4.317 0.290 -0.5397 0.4736 0.0033 43376TIP3 OH240190 1.975 9.354 22.403 -0.3001 -0.6002 0.6561 43376TIP3 H140191 1.907 9.291 22.381 -0.7846 0.3798 -0.7528 43376TIP3 H240192 1.986 9.345 22.498 -4.0805 0.8085 1.3913 43377TIP3 OH240193 6.482 7.041 2.308 0.2801 0.0808 -0.7250 43377TIP3 H140194 6.388 7.054 2.315 0.0036 -0.9155 -2.1157 43377TIP3 H240195 6.519 7.130 2.307 -0.7748 0.5309 -1.5389 43378TIP3 OH240196 1.802 8.795 0.497 0.4330 0.0348 -0.1382 43378TIP3 H140197 1.839 8.779 0.411 0.8374 2.4464 -0.4862 43378TIP3 H240198 1.711 8.819 0.480 -0.0070 -1.2201 0.3053 43379TIP3 OH240199 0.279 9.585 0.033 0.0957 0.5535 0.1804 43379TIP3 H140200 0.230 9.635 -0.032 0.4861 0.2503 -0.3594 43379TIP3 H240201 0.213 9.555 0.095 -0.4699 -0.1815 -0.7415 43380TIP3 OH240202 3.377 9.557 1.592 -0.0016 0.3833 0.5502 43380TIP3 H140203 3.356 9.474 1.635 1.2003 0.5372 1.4985 43380TIP3 H240204 3.324 9.622 1.639 -2.9797 -0.0711 -1.8678 43381TIP3 OH240205 1.660 11.537 20.634 0.1069 -0.2826 -0.4236 43381TIP3 H140206 1.598 11.608 20.651 0.4773 0.1282 -0.7638 43381TIP3 H240207 1.731 11.579 20.585 0.4677 -0.8280 -0.3706 43382TIP3 OH240208 7.351 4.399 3.549 0.3359 -0.2069 -0.4081 43382TIP3 H140209 7.383 4.439 3.469 1.5566 0.5774 0.4402 43382TIP3 H240210 7.262 4.434 3.559 1.0276 1.6121 -0.1859 43383TIP3 OH240211 4.179 0.799 0.964 0.2199 0.1630 -0.0683 43383TIP3 H140212 4.097 0.770 0.924 0.3603 -0.0228 -0.2248 43383TIP3 H240213 4.155 0.825 1.053 -0.1674 0.9545 -0.3934 43384TIP3 OH240214 7.203 2.333 20.131 -0.2067 -0.4182 -0.0149 43384TIP3 H140215 7.258 2.315 20.207 -1.3445 1.1554 1.2598 43384TIP3 H240216 7.123 2.282 20.147 -0.3937 -0.1931 -0.2211 43385TIP3 OH240217 1.998 7.455 3.441 -0.0573 0.4082 0.2218 43385TIP3 H140218 1.976 7.508 3.518 -0.8634 -0.4194 0.5716 43385TIP3 H240219 1.923 7.396 3.429 0.6379 -0.3807 -0.4015 43386TIP3 OH240220 3.814 3.415 18.733 0.5307 -0.1837 -0.5254 43386TIP3 H140221 3.722 3.437 18.743 0.3310 -0.9430 -0.6223 43386TIP3 H240222 3.856 3.448 18.813 0.3461 0.9916 -0.8929 43387TIP3 OH240223 7.989 11.236 19.796 0.2580 0.0978 0.0632 43387TIP3 H140224 7.928 11.308 19.812 -0.4435 -0.6995 1.1603 43387TIP3 H240225 7.936 11.171 19.749 -0.4451 -1.4797 2.8054 43388TIP3 OH240226 11.148 8.087 2.050 0.3274 0.0730 0.3032 43388TIP3 H140227 11.208 8.101 2.123 1.1690 -1.8077 0.0286 43388TIP3 H240228 11.203 8.054 1.979 -0.5406 1.4561 -1.0832 43389TIP3 OH240229 8.257 4.321 22.531 -0.5485 -0.1465 0.0506 43389TIP3 H140230 8.233 4.235 22.567 -0.4399 -0.6705 -1.0814 43389TIP3 H240231 8.261 4.307 22.437 -0.5318 1.1193 -0.1525 43390TIP3 OH240232 6.887 7.476 21.796 -0.2327 -0.3768 0.1304 43390TIP3 H140233 6.913 7.470 21.704 0.9647 0.7601 0.3640 43390TIP3 H240234 6.859 7.388 21.818 1.1780 -1.1254 -0.8453 43391TIP3 OH240235 8.408 1.796 21.324 -0.2470 -0.0413 -0.3040 43391TIP3 H140236 8.392 1.726 21.260 -0.0595 0.8053 -1.3181 43391TIP3 H240237 8.469 1.855 21.279 2.3495 -0.9537 1.7906 43392TIP3 OH240238 7.705 2.682 22.033 0.2897 -0.5170 -0.2435 43392TIP3 H140239 7.678 2.771 22.012 -0.6902 -0.0889 2.4114 43392TIP3 H240240 7.632 2.646 22.084 2.1592 -1.4735 1.9618 43393TIP3 OH240241 9.426 2.076 1.360 -0.5019 -0.2528 0.6651 43393TIP3 H140242 9.387 2.150 1.313 -1.4290 -0.6390 0.8008 43393TIP3 H240243 9.507 2.057 1.312 -1.6439 -0.9406 -1.1054 43394TIP3 OH240244 10.174 11.140 21.694 0.1342 0.3734 0.5316 43394TIP3 H140245 10.105 11.144 21.628 -0.7524 -1.0390 1.3325 43394TIP3 H240246 10.134 11.095 21.768 2.2287 -1.5823 0.5799 43395TIP3 OH240247 3.460 9.140 2.875 -0.7277 -0.0565 -0.3091 43395TIP3 H140248 3.480 9.223 2.830 -0.2901 -0.4398 -0.8491 43395TIP3 H240249 3.380 9.157 2.923 -0.9439 0.5281 -0.8566 43396TIP3 OH240250 4.889 4.918 2.266 1.5649 -0.3746 0.6843 43396TIP3 H140251 4.871 4.852 2.199 2.0442 -0.4274 0.6021 43396TIP3 H240252 4.864 5.001 2.226 -0.6909 -0.6395 1.3955 43397TIP3 OH240253 9.209 10.702 2.264 -0.0094 0.0127 -0.9522 43397TIP3 H140254 9.294 10.725 2.228 0.5876 -1.2395 -0.3963 43397TIP3 H240255 9.225 10.684 2.356 -0.8085 -0.5603 -0.9112 43398TIP3 OH240256 4.020 6.817 1.365 -0.5136 -0.5098 -0.3354 43398TIP3 H140257 4.028 6.785 1.275 1.7447 0.6527 -0.6190 43398TIP3 H240258 4.081 6.764 1.416 -2.1634 -1.5236 0.6774 43399TIP3 OH240259 0.552 2.699 21.443 0.0564 0.2019 1.0168 43399TIP3 H140260 0.516 2.785 21.467 2.4178 1.2716 1.1082 43399TIP3 H240261 0.497 2.636 21.489 -1.6831 1.6478 1.0460 43400TIP3 OH240262 10.609 8.710 19.285 -0.7213 -0.2744 0.8778 43400TIP3 H140263 10.599 8.689 19.378 -0.7338 -2.4100 0.4550 43400TIP3 H240264 10.685 8.659 19.258 -0.6916 0.3642 -0.2794 43401TIP3 OH240265 2.689 8.402 20.645 0.2471 0.1931 -0.1585 43401TIP3 H140266 2.771 8.356 20.663 -0.3278 -0.7462 0.1334 43401TIP3 H240267 2.703 8.490 20.679 0.8748 -0.1771 0.5620 43402TIP3 OH240268 1.860 3.520 1.251 -0.4949 -0.0196 0.7476 43402TIP3 H140269 1.900 3.569 1.180 -1.6721 -0.1120 -0.0208 43402TIP3 H240270 1.817 3.446 1.207 -0.7398 -0.4096 1.6207 43403TIP3 OH240271 6.729 3.191 19.977 0.5792 -0.0482 -0.2000 43403TIP3 H140272 6.661 3.234 20.029 0.3727 -1.2890 0.5970 43403TIP3 H240273 6.771 3.131 20.038 -0.5041 -2.4884 -1.7002 43404TIP3 OH240274 9.123 7.597 0.644 -0.5126 -0.1912 -0.1532 43404TIP3 H140275 9.193 7.633 0.591 -0.3012 1.7532 1.3294 43404TIP3 H240276 9.168 7.538 0.706 0.0727 1.9430 1.5694 43405TIP3 OH240277 5.241 4.459 0.881 0.1524 0.0295 0.2554 43405TIP3 H140278 5.194 4.539 0.905 0.2389 -0.3234 1.6721 43405TIP3 H240279 5.296 4.485 0.807 -0.3619 1.0897 0.2293 43406TIP3 OH240280 9.843 1.450 2.117 -0.0249 -0.0902 0.1159 43406TIP3 H140281 9.916 1.440 2.178 0.8509 -0.7684 -1.0183 43406TIP3 H240282 9.881 1.493 2.041 -0.9168 -0.0508 -0.3148 43407TIP3 OH240283 0.939 10.068 1.798 0.2065 -0.9562 -0.6205 43407TIP3 H140284 0.887 9.990 1.817 0.3477 -1.1443 -0.9916 43407TIP3 H240285 0.950 10.067 1.703 -1.3328 0.4942 -0.8638 43408TIP3 OH240286 0.498 2.555 20.644 -0.2302 0.1371 -0.0873 43408TIP3 H140287 0.539 2.469 20.636 -0.4359 -0.0507 0.8259 43408TIP3 H240288 0.570 2.613 20.668 0.4249 0.7346 -3.0775 43409TIP3 OH240289 8.034 8.315 19.434 -0.1563 0.3749 0.4456 43409TIP3 H140290 7.996 8.338 19.349 0.3259 -0.7317 -0.0941 43409TIP3 H240291 7.969 8.344 19.498 -1.0127 0.2791 -0.3503 43410TIP3 OH240292 9.119 3.834 18.921 -0.0902 0.5819 0.2129 43410TIP3 H140293 9.045 3.889 18.948 0.7293 1.7335 0.1841 43410TIP3 H240294 9.085 3.781 18.849 -1.3483 -0.0970 1.2621 43411TIP3 OH240295 3.395 7.566 0.572 0.0975 0.1491 0.1588 43411TIP3 H140296 3.401 7.624 0.496 1.8126 0.8331 0.7544 43411TIP3 H240297 3.309 7.586 0.611 -1.3359 -1.0595 -2.1759 43412TIP3 OH240298 4.360 4.668 0.744 0.5022 0.2698 0.3250 43412TIP3 H140299 4.455 4.667 0.748 0.5060 -2.0697 1.8367 43412TIP3 H240300 4.339 4.670 0.650 2.0186 0.9266 -0.0149 43413TIP3 OH240301 1.283 11.501 19.897 0.0810 -0.1759 0.5679 43413TIP3 H140302 1.224 11.535 19.830 1.4367 -0.2378 -0.6910 43413TIP3 H240303 1.233 11.508 19.978 -1.7887 -0.5691 -0.4994 43414TIP3 OH240304 2.948 6.794 0.883 0.0651 -0.1597 -0.3176 43414TIP3 H140305 2.904 6.875 0.857 -1.0915 -0.2390 1.2050 43414TIP3 H240306 2.932 6.787 0.977 1.8556 -1.1455 -0.0240 43415TIP3 OH240307 6.931 2.328 1.122 0.1972 -0.6145 0.0691 43415TIP3 H140308 6.938 2.417 1.156 -0.0959 -0.3310 -0.5879 43415TIP3 H240309 6.981 2.275 1.183 -1.5590 -0.3823 1.8048 43416TIP3 OH240310 6.758 6.246 21.330 -0.0120 0.0954 -0.2037 43416TIP3 H140311 6.773 6.234 21.237 -0.5157 -1.4886 -0.1128 43416TIP3 H240312 6.680 6.301 21.335 0.0281 0.2032 -0.7082 43417TIP3 OH240313 3.466 10.312 1.928 -0.0533 0.4636 0.5535 43417TIP3 H140314 3.374 10.325 1.949 -0.4625 -1.8753 0.4947 43417TIP3 H240315 3.466 10.273 1.841 0.7144 -2.2597 1.6692 43418TIP3 OH240316 6.151 7.831 19.564 0.1684 0.0754 -0.2304 43418TIP3 H140317 6.083 7.786 19.614 0.1130 -0.3016 -0.6378 43418TIP3 H240318 6.197 7.761 19.519 0.4968 0.3767 -0.3636 43419TIP3 OH240319 1.323 8.646 19.411 -0.3398 0.1295 0.1890 43419TIP3 H140320 1.274 8.583 19.358 0.8193 0.4685 -1.3857 43419TIP3 H240321 1.372 8.697 19.346 1.8039 0.0232 1.6281 43420TIP3 OH240322 7.165 8.784 20.331 -0.3141 0.1524 0.5142 43420TIP3 H140323 7.162 8.699 20.373 2.1095 0.3805 1.2897 43420TIP3 H240324 7.087 8.830 20.363 -0.1857 -0.7959 2.2757 43421TIP3 OH240325 9.327 1.300 22.301 0.8694 -0.0263 -0.3294 43421TIP3 H140326 9.341 1.283 22.208 1.3608 3.7557 -1.0889 43421TIP3 H240327 9.380 1.234 22.346 0.9706 -1.6644 -2.6840 43422TIP3 OH240328 9.205 1.182 19.909 -0.9109 -0.4652 -0.0296 43422TIP3 H140329 9.242 1.158 19.824 -0.3483 -0.0226 0.0808 43422TIP3 H240330 9.112 1.198 19.891 -0.7633 -0.2116 -0.5918 43423TIP3 OH240331 0.964 0.449 1.030 0.3775 0.0758 0.0843 43423TIP3 H140332 0.916 0.425 0.950 -1.6729 0.8127 1.0410 43423TIP3 H240333 0.962 0.370 1.084 -2.1735 0.8224 1.2201 43424TIP3 OH240334 7.731 5.843 18.706 0.3038 0.0219 -0.3982 43424TIP3 H140335 7.779 5.775 18.754 -1.2037 -0.2445 0.7905 43424TIP3 H240336 7.639 5.821 18.719 -0.2070 1.8561 -0.6545 43425TIP3 OH240337 11.403 11.257 20.797 -0.4001 -0.4609 -0.1059 43425TIP3 H140338 11.442 11.171 20.806 0.1953 -0.2670 -0.7789 43425TIP3 H240339 11.455 11.301 20.730 -1.6030 -0.1031 -0.8527 43426TIP3 OH240340 8.053 8.590 1.038 0.4284 0.0211 0.2379 43426TIP3 H140341 7.986 8.597 0.970 0.7701 0.3845 -0.0664 43426TIP3 H240342 8.005 8.565 1.117 -0.2449 1.5547 0.3405 43427TIP3 OH240343 2.909 8.869 20.869 -0.5816 -0.5064 0.0619 43427TIP3 H140344 2.924 8.779 20.899 -0.9588 -1.5141 -2.4719 43427TIP3 H240345 2.824 8.892 20.904 -0.7124 -1.3408 0.3195 43428TIP3 OH240346 8.662 7.942 3.226 0.0230 -0.5169 0.6248 43428TIP3 H140347 8.584 7.902 3.265 -1.1830 1.4989 0.4328 43428TIP3 H240348 8.631 7.979 3.144 1.4609 -0.6201 0.0222 43429TIP3 OH240349 2.662 4.454 22.028 -0.8385 0.1457 -0.2521 43429TIP3 H140350 2.701 4.538 22.005 -0.7702 0.1905 0.0224 43429TIP3 H240351 2.575 4.455 21.987 -0.9710 0.4886 0.0283 43430TIP3 OH240352 8.613 9.687 19.576 -0.4676 -0.3928 -0.1516 43430TIP3 H140353 8.646 9.723 19.494 -1.1359 -2.9893 -1.6657 43430TIP3 H240354 8.524 9.659 19.556 -1.9672 1.9555 2.4878 43431TIP3 OH240355 6.997 9.262 2.808 -0.4215 0.3850 -0.5466 43431TIP3 H140356 7.087 9.272 2.840 0.1220 1.6173 -2.2903 43431TIP3 H240357 7.006 9.217 2.724 -1.3077 1.4997 -1.2747 43432TIP3 OH240358 2.925 3.164 3.518 -0.4274 0.3496 -0.6821 43432TIP3 H140359 2.981 3.088 3.534 -0.1256 0.6142 -0.4820 43432TIP3 H240360 2.847 3.127 3.477 -0.8304 -0.2247 0.5679 43433TIP3 OH240361 3.773 8.926 21.975 0.5297 -0.3905 -0.4775 43433TIP3 H140362 3.868 8.939 21.969 0.4836 0.5345 0.4491 43433TIP3 H240363 3.742 9.001 22.026 -0.7652 -0.4456 -1.1535 43434TIP3 OH240364 5.259 11.284 3.089 -0.5694 0.0243 0.7169 43434TIP3 H140365 5.267 11.249 3.000 -1.7199 -0.9402 0.9778 43434TIP3 H240366 5.172 11.324 3.091 -0.6597 -0.2118 1.4968 43435TIP3 OH240367 5.546 3.218 2.791 0.6725 0.2033 -0.0094 43435TIP3 H140368 5.630 3.263 2.782 0.9349 -0.0617 0.9830 43435TIP3 H240369 5.524 3.226 2.884 -1.7676 2.6630 -0.6688 43436TIP3 OH240370 5.783 2.202 3.135 0.6124 -0.0500 0.3861 43436TIP3 H140371 5.743 2.149 3.204 1.0067 1.4097 1.7812 43436TIP3 H240372 5.829 2.139 3.080 -0.6296 -1.3718 0.7956 43437TIP3 OH240373 8.287 5.443 3.935 0.6471 0.3749 -0.4524 43437TIP3 H140374 8.345 5.384 3.887 -0.7754 0.7866 -2.8616 43437TIP3 H240375 8.199 5.418 3.905 -0.1228 2.3696 0.0089 43438TIP3 OH240376 6.078 3.211 19.039 -0.2860 0.5557 -0.3960 43438TIP3 H140377 6.152 3.269 19.024 0.0808 -0.0693 -1.0584 43438TIP3 H240378 6.104 3.158 19.114 0.2849 -0.1934 -1.1015 43439TIP3 OH240379 7.777 0.409 20.682 0.4817 0.2509 0.2822 43439TIP3 H140380 7.862 0.435 20.719 2.1682 -1.1820 -2.2466 43439TIP3 H240381 7.758 0.477 20.617 -1.0730 1.2878 1.7396 43440TIP3 OH240382 6.973 10.698 18.439 0.1342 -0.0695 -0.5515 43440TIP3 H140383 6.889 10.657 18.457 -0.1215 1.2011 1.4348 43440TIP3 H240384 7.035 10.650 18.494 -0.0189 1.4983 1.0904 43441TIP3 OH240385 10.747 10.293 3.025 0.0648 -0.2040 0.4237 43441TIP3 H140386 10.781 10.341 3.100 -0.2903 0.8586 -0.0787 43441TIP3 H240387 10.672 10.345 2.995 0.2153 -0.5915 -0.6704 43442TIP3 OH240388 4.550 1.563 19.985 -0.5559 0.6215 0.3546 43442TIP3 H140389 4.500 1.552 19.904 -0.9654 0.5068 0.6169 43442TIP3 H240390 4.486 1.545 20.055 -0.1472 0.4787 0.6970 43443TIP3 OH240391 4.456 2.967 20.746 0.0235 0.1831 0.5986 43443TIP3 H140392 4.492 2.895 20.798 0.1612 1.7973 2.9143 43443TIP3 H240393 4.533 3.005 20.702 0.3259 0.3426 1.2546 43444TIP3 OH240394 10.349 0.429 1.477 0.1286 -0.2073 -0.0020 43444TIP3 H140395 10.359 0.524 1.486 4.7870 -0.5787 0.9592 43444TIP3 H240396 10.369 0.411 1.385 -0.7540 -0.3080 -0.1846 43445TIP3 OH240397 0.745 8.380 3.712 0.0491 0.6624 0.4069 43445TIP3 H140398 0.682 8.409 3.778 1.8031 1.5451 1.7844 43445TIP3 H240399 0.750 8.285 3.724 -0.7656 0.6227 0.4887 43446TIP3 OH240400 2.748 8.463 22.336 -0.8666 -0.4171 0.0520 43446TIP3 H140401 2.718 8.378 22.304 -0.2656 -0.7996 0.4977 43446TIP3 H240402 2.843 8.455 22.342 -0.6840 0.6433 -0.9340 43447TIP3 OH240403 7.750 4.640 22.336 -0.0109 0.0829 0.9537 43447TIP3 H140404 7.800 4.579 22.391 1.1326 -1.6924 -1.8183 43447TIP3 H240405 7.698 4.582 22.280 -0.2579 1.7510 -0.5924 43448TIP3 OH240406 9.161 10.815 21.519 -0.2364 -0.0013 0.1549 43448TIP3 H140407 9.170 10.895 21.572 0.7794 -0.3256 0.4933 43448TIP3 H240408 9.103 10.841 21.447 0.8663 1.3213 -0.2987 43449TIP3 OH240409 5.254 6.667 19.194 0.0009 -0.1090 -0.4878 43449TIP3 H140410 5.346 6.693 19.203 -0.0754 0.4704 -1.2284 43449TIP3 H240411 5.205 6.747 19.215 -0.2892 -0.0883 -1.2163 43450TIP3 OH240412 6.899 3.215 21.292 -0.1018 -0.1417 -0.5800 43450TIP3 H140413 6.876 3.287 21.235 1.3263 0.4768 -0.4199 43450TIP3 H240414 6.945 3.256 21.365 -1.1531 -1.0028 0.6141 43451TIP3 OH240415 6.961 1.677 1.407 0.3762 -0.1116 0.2523 43451TIP3 H140416 6.869 1.650 1.413 0.5623 -0.9448 -0.4356 43451TIP3 H240417 7.009 1.610 1.457 0.8116 -0.9553 -1.2198 43452TIP3 OH240418 6.854 1.578 21.498 0.1209 -0.4035 0.1457 43452TIP3 H140419 6.795 1.651 21.514 0.1866 -0.0006 -1.2736 43452TIP3 H240420 6.812 1.503 21.539 -0.7497 0.1151 0.2208 43453TIP3 OH240421 5.049 3.288 21.465 0.1281 -0.0566 -0.6126 43453TIP3 H140422 5.059 3.209 21.518 -0.0946 0.7514 0.6821 43453TIP3 H240423 4.955 3.295 21.451 -0.1981 1.4486 1.7125 43454TIP3 OH240424 9.148 4.568 1.341 0.0538 -0.0094 -1.0043 43454TIP3 H140425 9.213 4.596 1.277 0.9834 -0.9726 -0.5063 43454TIP3 H240426 9.199 4.528 1.411 -0.9158 1.3997 0.5670 43455TIP3 OH240427 7.569 0.779 0.544 -0.1751 -0.5309 0.2965 43455TIP3 H140428 7.627 0.717 0.499 -0.1813 -0.5101 0.2597 43455TIP3 H240429 7.627 0.825 0.605 0.3756 1.1739 -1.3983 43456TIP3 OH240430 1.704 11.356 0.772 0.1486 0.1963 0.0295 43456TIP3 H140431 1.639 11.405 0.722 -0.2907 0.3930 0.7896 43456TIP3 H240432 1.774 11.418 0.789 0.1893 0.1949 -0.1301 43457TIP3 OH240433 11.201 3.904 1.128 -0.7065 0.8143 0.0947 43457TIP3 H140434 11.276 3.883 1.073 -0.7149 0.1321 0.3422 43457TIP3 H240435 11.175 3.992 1.101 -0.4389 0.6542 -0.6837 43458TIP3 OH240436 6.527 7.531 2.585 0.5254 0.0994 0.5446 43458TIP3 H140437 6.473 7.470 2.535 0.6922 0.2059 0.2320 43458TIP3 H240438 6.586 7.474 2.635 1.7969 -0.0006 -0.9833 43459TIP3 OH240439 2.326 6.725 1.301 0.2829 -0.6305 0.2570 43459TIP3 H140440 2.252 6.756 1.249 0.5476 0.1627 0.3404 43459TIP3 H240441 2.386 6.687 1.237 0.9119 0.9370 -0.1192 43460TIP3 OH240442 11.254 9.514 18.973 -0.7206 -0.8851 -0.5438 43460TIP3 H140443 11.168 9.521 19.013 -0.5511 2.8361 -0.4834 43460TIP3 H240444 11.237 9.478 18.885 -2.8631 2.4113 -1.6439 43461TIP3 OH240445 9.742 2.577 20.323 0.5318 -0.0768 -0.5056 43461TIP3 H140446 9.723 2.669 20.342 -1.2833 0.0844 -2.6437 43461TIP3 H240447 9.736 2.532 20.407 1.3681 1.7281 0.5620 43462TIP3 OH240448 3.260 5.410 20.330 -0.3644 -0.7594 -0.1913 43462TIP3 H140449 3.332 5.469 20.353 -0.6094 -0.3943 -0.3356 43462TIP3 H240450 3.270 5.395 20.236 -0.5309 -0.6230 -0.2332 43463TIP3 OH240451 11.521 6.807 19.275 0.1756 -0.1017 0.2698 43463TIP3 H140452 11.475 6.850 19.203 1.6667 -0.1442 -0.7588 43463TIP3 H240453 11.603 6.855 19.283 0.7942 -1.1899 0.7613 43464TIP3 OH240454 3.790 5.547 21.920 -0.0811 0.1570 0.2949 43464TIP3 H140455 3.713 5.600 21.940 -0.5212 0.2617 -1.4569 43464TIP3 H240456 3.864 5.608 21.924 -0.4305 0.6505 -0.4911 43465TIP3 OH240457 8.725 10.041 0.360 -0.1202 0.1562 0.3146 43465TIP3 H140458 8.649 10.029 0.303 -0.0074 -0.6214 0.3063 43465TIP3 H240459 8.791 9.982 0.322 0.1609 0.1016 0.8863 43466TIP3 OH240460 3.633 10.170 21.910 0.2856 -0.2716 0.6682 43466TIP3 H140461 3.543 10.158 21.941 0.2444 0.3467 0.7908 43466TIP3 H240462 3.672 10.229 21.974 0.4440 0.3681 -0.0172 43467TIP3 OH240463 7.310 4.504 22.049 0.4990 0.6941 0.1380 43467TIP3 H140464 7.226 4.510 22.095 -0.1489 -1.3587 -0.6532 43467TIP3 H240465 7.293 4.444 21.977 2.1717 1.7659 -1.2168 43468TIP3 OH240466 0.455 5.746 0.010 0.3085 -0.4982 -0.0163 43468TIP3 H140467 0.375 5.728 0.059 0.0010 -0.3920 -0.4736 43468TIP3 H240468 0.525 5.706 0.062 -0.3112 -2.8316 -0.8483 43469TIP3 OH240469 3.695 5.834 1.941 -0.7265 0.2561 0.1647 43469TIP3 H140470 3.617 5.888 1.932 -1.6724 -1.3846 -2.6539 43469TIP3 H240471 3.686 5.766 1.874 1.7966 -1.6707 1.5832 43470TIP3 OH240472 6.413 7.152 20.119 0.2476 0.0886 -0.4313 43470TIP3 H140473 6.361 7.133 20.196 0.0982 0.2033 -0.5021 43470TIP3 H240474 6.358 7.125 20.045 0.0461 0.7566 -0.5300 43471TIP3 OH240475 7.629 4.007 1.432 0.3690 -0.0745 -0.0154 43471TIP3 H140476 7.543 4.034 1.397 0.5881 0.4370 -0.1713 43471TIP3 H240477 7.625 3.911 1.434 0.0617 -0.0830 -0.7113 43472TIP3 OH240478 9.206 2.822 21.453 0.1914 -0.4385 -0.4339 43472TIP3 H140479 9.282 2.813 21.396 -0.8341 1.3663 -2.2150 43472TIP3 H240480 9.131 2.819 21.393 -0.9961 0.5062 0.9364 43473TIP3 OH240481 10.611 1.552 3.587 0.1958 -0.6192 0.0399 43473TIP3 H140482 10.524 1.590 3.593 -0.1338 -1.2653 -0.4651 43473TIP3 H240483 10.671 1.626 3.593 -0.4469 0.1217 -1.9073 43474TIP3 OH240484 5.063 3.229 0.506 -0.2023 -0.1307 0.1002 43474TIP3 H140485 5.066 3.157 0.569 2.1289 -1.6305 -1.5663 43474TIP3 H240486 5.020 3.191 0.429 -0.8291 0.9208 -0.0851 43475TIP3 OH240487 7.409 6.359 1.641 -0.1714 -0.6503 0.0502 43475TIP3 H140488 7.498 6.335 1.666 0.3342 1.3870 0.3566 43475TIP3 H240489 7.358 6.349 1.721 -0.2176 -1.6919 -0.0933 43476TIP3 OH240490 6.718 8.615 0.644 0.0749 0.0114 0.5359 43476TIP3 H140491 6.630 8.611 0.608 -0.5919 -0.5078 2.1638 43476TIP3 H240492 6.764 8.540 0.605 -0.2401 0.1718 -0.1600 43477TIP3 OH240493 5.835 0.266 21.695 -0.0394 0.0321 -0.0434 43477TIP3 H140494 5.765 0.217 21.740 1.1292 -1.2847 0.3881 43477TIP3 H240495 5.912 0.252 21.749 0.4286 2.0902 -0.1130 43478TIP3 OH240496 1.569 1.325 22.069 0.4254 0.5473 0.1077 43478TIP3 H140497 1.576 1.419 22.085 0.8621 0.8472 -1.6743 43478TIP3 H240498 1.522 1.292 22.145 2.3015 1.8304 1.9698 43479TIP3 OH240499 11.547 2.740 3.662 -0.0568 0.0381 -0.4138 43479TIP3 H140500 11.634 2.767 3.631 0.0737 0.3291 0.1837 43479TIP3 H240501 11.487 2.801 3.619 0.1735 0.8226 0.3338 43480TIP3 OH240502 2.133 6.491 2.930 0.0693 0.6313 0.0670 43480TIP3 H140503 2.220 6.517 2.959 0.1834 -0.8981 1.1924 43480TIP3 H240504 2.091 6.574 2.905 2.1332 1.3040 -1.4487 43481TIP3 OH240505 6.820 4.059 1.322 0.1719 0.0058 0.1506 43481TIP3 H140506 6.765 3.997 1.274 -0.1103 -0.2600 0.8039 43481TIP3 H240507 6.810 4.142 1.276 -0.4350 -0.1466 0.0083 43482TIP3 OH240508 2.796 5.866 19.543 -0.9175 -0.2134 0.4415 43482TIP3 H140509 2.783 5.961 19.541 -1.0776 -0.1655 2.0965 43482TIP3 H240510 2.711 5.830 19.568 -0.4531 -0.6488 1.4650 43483TIP3 OH240511 0.131 3.025 1.175 -0.8087 -0.6318 0.3510 43483TIP3 H140512 0.169 3.003 1.260 0.7527 -2.4724 -0.7491 43483TIP3 H240513 0.091 2.943 1.145 -1.5478 0.0585 -0.6002 43484TIP3 OH240514 10.689 7.925 1.593 -0.2754 -0.5376 0.4051 43484TIP3 H140515 10.770 7.969 1.570 -0.4454 0.0298 0.8635 43484TIP3 H240516 10.703 7.833 1.570 0.9943 -0.7032 1.7140 43485TIP3 OH240517 2.347 9.873 21.996 0.5350 0.2131 -0.0297 43485TIP3 H140518 2.288 9.816 21.946 1.3554 -0.2667 -0.4683 43485TIP3 H240519 2.421 9.888 21.938 0.7154 1.0648 0.4002 43486TIP3 OH240520 0.404 4.371 18.643 -0.1830 0.2855 -0.1605 43486TIP3 H140521 0.487 4.402 18.677 0.0418 0.6521 -1.0164 43486TIP3 H240522 0.354 4.451 18.624 -0.6876 0.0718 0.2379 43487TIP3 OH240523 3.689 2.789 21.129 -0.0601 -0.4261 -0.0964 43487TIP3 H140524 3.718 2.713 21.077 -3.0205 -0.7764 -1.4298 43487TIP3 H240525 3.609 2.759 21.171 -1.3152 1.9217 -0.6445 43488TIP3 OH240526 8.443 2.302 4.030 0.4169 -0.4524 0.0651 43488TIP3 H140527 8.403 2.222 3.996 -2.5430 -0.5743 3.2492 43488TIP3 H240528 8.510 2.271 4.090 0.8244 -0.4564 -0.3890 43489TIP3 OH240529 2.093 6.333 21.255 0.4579 -0.1218 -0.1715 43489TIP3 H140530 2.042 6.297 21.327 -1.2706 0.0483 -1.2477 43489TIP3 H240531 2.087 6.267 21.186 -1.1360 1.2928 -1.4760 43490TIP3 OH240532 3.626 8.478 21.669 -0.2481 0.7010 0.1950 43490TIP3 H140533 3.670 8.563 21.671 -0.4931 0.8645 -0.6932 43490TIP3 H240534 3.648 8.437 21.752 0.7255 1.2088 0.2009 43491TIP3 OH240535 5.770 4.918 21.242 0.3553 0.2574 -0.3584 43491TIP3 H140536 5.771 4.824 21.224 -1.6695 0.1501 -0.1056 43491TIP3 H240537 5.718 4.956 21.171 0.3148 1.0614 0.0888 43492TIP3 OH240538 3.109 3.054 19.388 0.0809 0.2512 -0.2304 43492TIP3 H140539 3.022 3.030 19.421 -0.0909 0.9486 -0.1550 43492TIP3 H240540 3.109 3.023 19.297 0.1403 -0.6750 0.0770 43493TIP3 OH240541 1.200 8.457 19.155 -0.0278 -0.1592 -0.3324 43493TIP3 H140542 1.229 8.367 19.166 -0.2314 -0.2893 -0.8699 43493TIP3 H240543 1.138 8.455 19.082 -2.4212 -0.1138 1.5818 43494TIP3 OH240544 3.460 1.826 19.065 -0.5300 -0.4833 -0.4045 43494TIP3 H140545 3.452 1.745 19.116 0.5047 0.0275 0.5972 43494TIP3 H240546 3.378 1.830 19.015 -0.7076 -2.0140 -0.2895 43495TIP3 OH240547 9.638 5.668 21.555 0.3036 -0.5845 -0.3490 43495TIP3 H140548 9.618 5.653 21.648 -1.4823 1.4320 -0.3379 43495TIP3 H240549 9.688 5.749 21.555 0.6900 -0.8193 -1.1402 43496TIP3 OH240550 6.338 4.012 20.672 0.3040 0.5090 0.5581 43496TIP3 H140551 6.363 3.959 20.748 -1.4333 -0.2087 0.6880 43496TIP3 H240552 6.311 4.095 20.710 0.3331 0.4813 0.6419 43497TIP3 OH240553 3.047 8.738 20.115 -0.2404 0.0350 -0.8073 43497TIP3 H140554 3.009 8.738 20.203 -0.4472 0.5976 -0.8907 43497TIP3 H240555 3.141 8.727 20.129 -0.1856 0.8440 -0.4666 43498TIP3 OH240556 3.413 5.130 21.620 0.2549 0.1716 -0.5122 43498TIP3 H140557 3.452 5.189 21.685 -0.5511 3.4346 -2.7261 43498TIP3 H240558 3.349 5.079 21.670 -0.8247 3.0128 1.2522 43499TIP3 OH240559 2.020 2.668 1.422 -0.1074 -0.4694 0.4267 43499TIP3 H140560 2.031 2.735 1.489 1.7324 -1.1271 0.8538 43499TIP3 H240561 1.943 2.619 1.449 0.3354 -0.4414 1.8301 43500TIP3 OH240562 8.794 1.263 18.392 0.0319 0.2732 0.1658 43500TIP3 H140563 8.866 1.249 18.453 2.0529 -0.6010 -2.2256 43500TIP3 H240564 8.807 1.353 18.360 0.3282 -0.0056 -0.5271 43501TIP3 OH240565 8.256 5.584 3.338 -0.0357 -0.2035 -0.0556 43501TIP3 H140566 8.171 5.609 3.372 -0.7310 -0.4290 -1.5573 43501TIP3 H240567 8.300 5.668 3.321 -1.1096 0.0134 -2.0117 43502TIP3 OH240568 1.616 5.402 1.502 -0.3378 -0.1285 -0.8269 43502TIP3 H140569 1.604 5.307 1.490 2.2616 -0.6397 0.0087 43502TIP3 H240570 1.619 5.414 1.597 1.0595 0.4861 -0.9218 43503TIP3 OH240571 7.954 1.815 20.282 0.4856 0.0385 -0.3502 43503TIP3 H140572 7.988 1.763 20.209 0.5447 1.8115 -1.6835 43503TIP3 H240573 7.866 1.782 20.297 0.5674 -0.5199 -1.0653 43504TIP3 OH240574 4.918 11.054 20.115 0.7638 -0.0944 -0.2912 43504TIP3 H140575 4.907 11.044 20.209 -1.5308 1.1157 -0.3518 43504TIP3 H240576 4.974 11.131 20.105 2.1582 -1.0294 0.0476 43505TIP3 OH240577 0.778 11.590 1.960 0.0062 -0.3952 -0.1596 43505TIP3 H140578 0.751 11.535 2.034 -1.2383 0.1827 -0.1595 43505TIP3 H240579 0.776 11.531 1.884 0.0510 -0.6921 0.0671 43506TIP3 OH240580 6.170 1.890 21.955 -0.0405 -0.4814 -0.1934 43506TIP3 H140581 6.228 1.820 21.985 -1.1978 -1.0901 0.7203 43506TIP3 H240582 6.152 1.869 21.864 1.4160 -0.0905 -0.6000 43507TIP3 OH240583 0.707 0.009 0.890 0.4451 0.2243 0.0586 43507TIP3 H140584 0.620 0.046 0.905 0.8452 0.7729 1.1383 43507TIP3 H240585 0.722 0.020 0.796 -0.4755 0.5171 -0.0624 43508TIP3 OH240586 2.822 2.695 1.662 -0.2768 0.0509 0.0558 43508TIP3 H140587 2.808 2.758 1.592 1.7778 0.2534 -0.2196 43508TIP3 H240588 2.890 2.637 1.629 -2.0644 -2.3414 0.3243 43509TIP3 OH240589 4.385 1.491 18.406 -0.3097 -0.2837 -0.0942 43509TIP3 H140590 4.322 1.432 18.448 -1.1501 -0.3912 -1.4832 43509TIP3 H240591 4.334 1.541 18.343 0.9422 -0.2356 -1.1148 43510TIP3 OH240592 10.556 1.673 0.546 0.1818 0.6895 -0.3308 43510TIP3 H140593 10.583 1.623 0.623 1.7239 4.3216 1.7002 43510TIP3 H240594 10.612 1.640 0.475 1.2774 -0.3026 0.9494 43511TIP3 OH240595 7.808 6.593 0.227 0.6178 -0.6032 -0.0789 43511TIP3 H140596 7.876 6.531 0.255 1.3269 0.3274 0.3159 43511TIP3 H240597 7.768 6.552 0.150 2.6986 -0.4753 -1.3133 43512TIP3 OH240598 10.739 8.302 0.511 -0.0589 -0.5537 0.6742 43512TIP3 H140599 10.696 8.352 0.581 0.8765 -1.1240 1.6985 43512TIP3 H240600 10.787 8.233 0.558 -0.0217 -1.4158 -0.6001 43513TIP3 OH240601 5.825 9.954 22.200 0.0597 -0.1575 0.0037 43513TIP3 H140602 5.763 10.000 22.257 2.6627 1.8110 1.5356 43513TIP3 H240603 5.898 10.016 22.191 2.2406 -2.6846 -0.8046 43514TIP3 OH240604 8.571 5.822 2.186 -0.0237 0.2606 0.1906 43514TIP3 H140605 8.617 5.745 2.152 -1.3385 -0.7803 0.6739 43514TIP3 H240606 8.589 5.891 2.122 0.5231 -0.6590 -0.6819 43515TIP3 OH240607 7.564 0.674 1.165 0.5010 -0.0210 0.5485 43515TIP3 H140608 7.572 0.739 1.095 -0.4070 0.1015 0.5517 43515TIP3 H240609 7.547 0.591 1.119 -0.9945 0.2099 0.6345 43516TIP3 OH240610 5.446 3.006 3.259 0.5288 -0.2203 -0.2706 43516TIP3 H140611 5.481 2.999 3.170 0.8398 0.9729 -0.2608 43516TIP3 H240612 5.503 2.950 3.312 1.1873 0.1217 -0.5999 43517TIP3 OH240613 10.032 1.621 21.845 -0.7160 0.2524 0.2783 43517TIP3 H140614 10.118 1.658 21.865 -1.2986 -0.1519 4.3202 43517TIP3 H240615 9.979 1.695 21.819 0.4830 0.6820 -1.1047 43518TIP3 OH240616 2.109 3.641 2.530 -0.1838 -0.7718 -0.0561 43518TIP3 H140617 2.018 3.618 2.549 -0.4650 1.2720 1.4867 43518TIP3 H240618 2.131 3.707 2.596 2.1768 -0.6244 -0.8885 43519TIP3 OH240619 8.619 2.407 0.474 0.3761 0.6199 -0.6042 43519TIP3 H140620 8.680 2.338 0.502 -0.4173 0.0855 -0.1483 43519TIP3 H240621 8.661 2.447 0.398 0.4695 -0.9218 -1.4010 43520TIP3 OH240622 1.395 7.261 20.333 -0.3109 -0.4351 0.1037 43520TIP3 H140623 1.393 7.171 20.300 -2.9946 -0.1902 -0.6602 43520TIP3 H240624 1.427 7.253 20.423 0.0811 -2.0558 -0.1474 43521TIP3 OH240625 1.021 5.172 7.025 0.2223 -0.0749 -0.4244 43521TIP3 H140626 0.973 5.254 7.018 1.0747 0.3387 -1.8823 43521TIP3 H240627 0.965 5.108 6.981 -0.4926 -0.3227 0.8084 43522TIP3 OH240628 10.095 4.395 0.605 0.4858 0.0771 -0.3238 43522TIP3 H140629 10.096 4.352 0.691 -0.9940 -0.9092 -0.7595 43522TIP3 H240630 10.077 4.487 0.625 -1.0394 -0.3356 0.3978 43523TIP3 OH240631 0.199 7.013 19.027 -0.2131 -0.3629 0.1996 43523TIP3 H140632 0.187 7.090 18.972 -2.8450 -0.1655 0.9088 43523TIP3 H240633 0.160 6.941 18.976 1.6352 -1.1475 -0.1805 43524TIP3 OH240634 3.810 3.789 2.964 -0.3055 0.2138 0.2694 43524TIP3 H140635 3.868 3.755 2.895 -2.2763 -0.8520 -0.9479 43524TIP3 H240636 3.813 3.884 2.952 -1.6352 0.0389 -2.2907 43525TIP3 OH240637 2.193 5.896 22.237 0.2451 0.1955 0.2888 43525TIP3 H140638 2.206 5.990 22.224 -2.6193 0.6599 0.1692 43525TIP3 H240639 2.282 5.861 22.245 1.4117 3.1853 2.5878 43526TIP3 OH240640 6.828 2.756 0.233 0.5310 0.1239 0.3390 43526TIP3 H140641 6.811 2.699 0.158 -1.0604 1.4374 -0.3572 43526TIP3 H240642 6.765 2.726 0.299 3.0640 -2.1843 1.9239 43527TIP3 OH240643 0.323 0.818 11.496 0.2794 -0.0575 -0.0279 43527TIP3 H140644 0.408 0.798 11.458 1.6080 3.0953 1.0183 43527TIP3 H240645 0.264 0.826 11.420 0.5820 -3.1164 -0.7086 43528TIP3 OH240646 2.829 10.114 19.599 -0.0012 0.5941 0.1025 43528TIP3 H140647 2.739 10.141 19.618 -0.0088 -0.1004 1.1393 43528TIP3 H240648 2.821 10.058 19.522 -0.7360 -0.9218 1.2069 43529TIP3 OH240649 11.514 9.391 1.574 -0.3423 -0.6680 -0.1969 43529TIP3 H140650 11.552 9.431 1.653 -2.5992 -0.3870 0.8373 43529TIP3 H240651 11.564 9.310 1.562 0.7834 -0.1711 0.8544 43530TIP3 OH240652 9.457 0.476 2.541 0.4182 0.7145 -0.1136 43530TIP3 H140653 9.381 0.486 2.598 0.3739 -0.9235 0.1726 43530TIP3 H240654 9.522 0.537 2.576 -0.7161 2.1063 -0.3397 43531TIP3 OH240655 2.508 3.520 0.604 -0.1505 0.1945 -0.4592 43531TIP3 H140656 2.580 3.504 0.665 -0.3745 -0.1779 -0.2923 43531TIP3 H240657 2.550 3.528 0.519 0.2200 1.2037 -0.1978 43532TIP3 OH240658 0.330 11.149 2.074 0.1065 0.1491 0.3473 43532TIP3 H140659 0.321 11.243 2.061 1.0378 0.0897 -0.8841 43532TIP3 H240660 0.401 11.123 2.016 0.1006 -1.2647 0.9277 43533TIP3 OH240661 7.275 3.665 1.778 -0.4475 -0.0867 0.0218 43533TIP3 H140662 7.245 3.625 1.859 -0.5578 1.9722 1.0433 43533TIP3 H240663 7.221 3.624 1.710 -1.8162 -0.3177 1.2177 43534TIP3 OH240664 8.531 3.286 3.500 0.4264 0.0071 0.3466 43534TIP3 H140665 8.603 3.239 3.457 0.9407 0.1941 0.9696 43534TIP3 H240666 8.473 3.217 3.532 0.4000 -0.1527 -0.0481 43535TIP3 OH240667 11.335 10.562 0.774 0.0451 0.3771 -0.2119 43535TIP3 H140668 11.375 10.499 0.714 1.7180 -1.2246 2.4172 43535TIP3 H240669 11.245 10.572 0.741 0.1129 -2.4030 -1.5078 43536TIP3 OH240670 11.288 5.206 2.606 -0.1919 -0.2179 -0.5168 43536TIP3 H140671 11.302 5.284 2.552 0.8255 -0.7971 -1.1322 43536TIP3 H240672 11.321 5.134 2.552 -2.1576 -1.2521 -0.4459 43537TIP3 OH240673 3.715 6.808 8.837 -0.3335 0.3912 -0.0194 43537TIP3 H140674 3.784 6.825 8.773 0.0259 0.4544 0.3816 43537TIP3 H240675 3.651 6.878 8.823 -0.3892 0.2572 -0.4805 43538TIP3 OH240676 8.640 11.286 19.734 0.1884 0.0294 0.1309 43538TIP3 H140677 8.611 11.303 19.645 -0.4603 0.3169 0.3898 43538TIP3 H240678 8.688 11.204 19.729 1.1618 0.6344 -0.6844 43539TIP3 OH240679 6.767 10.817 22.453 0.1812 -0.6593 0.3544 43539TIP3 H140680 6.744 10.866 22.532 0.5099 1.4218 -0.7545 43539TIP3 H240681 6.684 10.801 22.409 -0.0629 -2.3488 1.3709 43540TIP3 OH240682 5.527 2.894 22.256 0.2194 -0.5679 0.6698 43540TIP3 H140683 5.621 2.906 22.270 0.6599 -0.8765 -1.6649 43540TIP3 H240684 5.521 2.832 22.184 -1.6837 1.6383 -1.2288 43541TIP3 OH240685 7.601 2.955 22.029 0.4278 0.3899 0.0555 43541TIP3 H140686 7.550 2.989 21.955 -0.4092 -1.7250 -0.4317 43541TIP3 H240687 7.535 2.940 22.098 0.6795 -0.5461 0.1088 43542TIP3 OH240688 5.900 8.506 2.540 0.2148 0.1699 0.7262 43542TIP3 H140689 5.937 8.573 2.483 0.1497 1.8586 2.5927 43542TIP3 H240690 5.970 8.441 2.548 1.3330 1.3825 1.0731 43543TIP3 OH240691 1.870 10.432 21.973 0.4033 0.2445 0.3071 43543TIP3 H140692 1.943 10.490 21.952 0.6819 -0.3731 -0.4737 43543TIP3 H240693 1.903 10.344 21.957 -0.6386 -0.0298 -0.4863 43544TIP3 OH240694 6.014 3.497 19.826 -0.1527 -0.2849 0.4128 43544TIP3 H140695 5.957 3.439 19.777 -1.0495 0.4281 0.5924 43544TIP3 H240696 5.981 3.492 19.916 -0.4849 0.7995 0.3549 43545TIP3 OH240697 5.622 8.138 19.696 -0.0590 0.1135 0.1161 43545TIP3 H140698 5.575 8.211 19.736 -0.2143 -0.6642 1.4380 43545TIP3 H240699 5.709 8.172 19.678 -0.3771 0.8521 -0.0586 43546TIP3 OH240700 4.116 1.758 19.284 -0.4034 -0.6051 -0.2954 43546TIP3 H140701 4.051 1.821 19.252 0.2476 0.0049 -0.4431 43546TIP3 H240702 4.149 1.716 19.205 -1.2762 -1.5896 -0.1555 43547TIP3 OH240703 3.186 6.389 3.206 0.0686 0.3281 0.3395 43547TIP3 H140704 3.257 6.328 3.227 0.5892 1.2716 1.4525 43547TIP3 H240705 3.229 6.460 3.159 -0.5953 -0.3083 -1.2726 43548TIP3 OH240706 2.602 4.685 18.365 -0.8028 -0.5105 -0.3450 43548TIP3 H140707 2.594 4.655 18.456 0.1742 -0.4820 -0.2403 43548TIP3 H240708 2.623 4.778 18.372 0.0764 -0.6828 -0.5730 43549TIP3 OH240709 7.501 3.401 22.101 0.1860 0.0752 -0.0037 43549TIP3 H140710 7.519 3.334 22.167 -0.0638 0.9857 1.0205 43549TIP3 H240711 7.418 3.374 22.062 0.3456 -0.4873 0.0323 43550TIP3 OH240712 9.508 11.056 0.704 -0.4480 0.0566 -0.2814 43550TIP3 H140713 9.573 10.985 0.706 -0.9191 -0.3847 -0.2520 43550TIP3 H240714 9.541 11.117 0.639 1.8170 1.6317 2.1635 43551TIP3 OH240715 8.942 10.194 20.445 0.5221 -0.7204 0.1784 43551TIP3 H140716 8.939 10.099 20.431 -1.1923 -1.0056 2.1267 43551TIP3 H240717 8.861 10.215 20.492 0.8248 1.7362 -0.2461 43552TIP3 OH240718 10.221 7.254 1.675 0.0171 -0.0646 -0.0691 43552TIP3 H140719 10.201 7.333 1.726 2.5104 0.3699 0.3212 43552TIP3 H240720 10.307 7.226 1.705 -1.2279 -3.7167 0.7036 43553TIP3 OH240721 0.555 0.080 20.876 0.3267 -0.0260 -0.1057 43553TIP3 H140722 0.627 0.142 20.882 -0.1626 0.4951 0.6444 43553TIP3 H240723 0.594 -0.001 20.844 1.2018 0.3165 0.0890 43554TIP3 OH240724 4.998 9.395 22.349 0.3852 -0.3564 -0.1389 43554TIP3 H140725 4.996 9.455 22.274 -1.0141 1.3013 1.1256 43554TIP3 H240726 4.912 9.406 22.391 0.1708 -3.0861 0.3417 43555TIP3 OH240727 10.357 0.903 19.944 0.0948 0.2574 -0.3169 43555TIP3 H140728 10.447 0.873 19.929 0.5109 1.9709 -1.5521 43555TIP3 H240729 10.309 0.876 19.866 -0.8685 -1.8974 0.9383 43556TIP3 OH240730 9.492 3.023 20.943 0.4956 0.6657 -0.1539 43556TIP3 H140731 9.523 3.093 20.885 -0.6000 -0.3158 -2.0199 43556TIP3 H240732 9.522 2.942 20.902 1.5025 -0.0322 1.8263 43557TIP3 OH240733 8.350 2.631 19.729 -0.0564 0.1286 0.1076 43557TIP3 H140734 8.408 2.626 19.804 -1.2194 -1.1166 0.9808 43557TIP3 H240735 8.286 2.698 19.752 0.3997 0.7533 -0.4027 43558TIP3 OH240736 7.346 4.081 2.032 0.0892 -0.2195 0.3578 43558TIP3 H140737 7.351 3.998 2.079 -0.5854 0.4382 1.6334 43558TIP3 H240738 7.374 4.147 2.096 2.7702 0.3686 -1.2690 43559TIP3 OH240739 10.477 4.460 21.634 -0.3356 0.3478 0.0815 43559TIP3 H140740 10.452 4.442 21.544 1.3845 -0.2181 -0.3210 43559TIP3 H240741 10.447 4.550 21.650 -0.5707 0.4829 -1.0853 43560TIP3 OH240742 2.852 10.808 19.055 0.1025 -0.5931 0.3445 43560TIP3 H140743 2.866 10.891 19.099 -0.2552 2.7245 -4.9078 43560TIP3 H240744 2.938 10.784 19.021 -0.4801 0.4943 -2.1900 43561TIP3 OH240745 1.149 10.265 21.307 -0.5862 -0.3957 -0.6895 43561TIP3 H140746 1.093 10.232 21.236 0.2288 0.3888 -1.7463 43561TIP3 H240747 1.147 10.360 21.296 -0.3011 -0.2751 0.2443 43562TIP3 OH240748 7.738 8.060 -0.012 0.3324 0.1877 -0.1624 43562TIP3 H140749 7.683 8.001 0.040 -2.6739 0.1187 -3.1088 43562TIP3 H240750 7.726 8.146 0.028 1.9826 -0.4807 2.0281 43563TIP3 OH240751 1.751 10.771 1.527 -0.6537 -0.1676 0.0825 43563TIP3 H140752 1.685 10.836 1.554 0.7066 2.0930 -1.6826 43563TIP3 H240753 1.760 10.783 1.433 1.4316 -1.2511 0.0900 43564TIP3 OH240754 1.404 2.056 21.862 -0.3627 -0.3342 0.4498 43564TIP3 H140755 1.351 2.110 21.921 1.5560 2.6009 -0.2585 43564TIP3 H240756 1.355 2.052 21.781 -0.7635 -0.0805 0.6803 43565TIP3 OH240757 6.865 6.580 21.064 -0.1727 0.7441 -0.3923 43565TIP3 H140758 6.776 6.575 21.097 -0.0781 0.3029 -0.2044 43565TIP3 H240759 6.917 6.528 21.125 0.1154 0.4982 -0.8431 43566TIP3 OH240760 2.652 10.046 0.951 -0.4017 -0.2805 0.6296 43566TIP3 H140761 2.625 10.005 0.868 -1.0480 -0.6071 0.9987 43566TIP3 H240762 2.577 10.034 1.010 0.0454 -0.0263 1.2590 43567TIP3 OH240763 1.296 2.679 21.215 -0.0754 -0.1531 0.3999 43567TIP3 H140764 1.228 2.688 21.149 0.5002 -0.1394 -0.1984 43567TIP3 H240765 1.320 2.769 21.238 -1.2666 -0.1341 1.6853 43568TIP3 OH240766 2.492 5.417 19.364 -0.3417 -0.2188 -0.0178 43568TIP3 H140767 2.562 5.452 19.420 -0.5769 0.1039 0.0785 43568TIP3 H240768 2.463 5.339 19.409 0.1300 -0.4988 -0.1875 43569TIP3 OH240769 8.402 5.237 2.583 -0.4205 -0.3631 -0.2879 43569TIP3 H140770 8.465 5.260 2.652 -0.6374 -1.3102 0.2482 43569TIP3 H240771 8.372 5.321 2.548 -0.4468 0.1378 0.9039 43570TIP3 OH240772 6.437 0.313 19.904 0.4890 0.2125 0.2221 43570TIP3 H140773 6.345 0.336 19.917 0.3954 -0.9396 1.9048 43570TIP3 H240774 6.435 0.234 19.851 0.5621 0.5346 -0.2750 43571TIP3 OH240775 2.957 3.533 18.649 0.5838 0.5484 -0.3064 43571TIP3 H140776 2.976 3.448 18.689 3.0588 0.7728 -0.8528 43571TIP3 H240777 2.863 3.530 18.631 0.6564 -2.2928 -0.7547 43572TIP3 OH240778 2.051 2.544 20.276 0.5752 0.5072 0.2145 43572TIP3 H140779 2.129 2.524 20.224 0.8459 -0.3820 0.9213 43572TIP3 H240780 2.085 2.586 20.355 0.5940 -1.5984 1.4275 43573TIP3 OH240781 2.602 4.981 0.167 0.7101 -0.4498 0.1665 43573TIP3 H140782 2.525 5.015 0.120 0.6595 1.0944 1.3024 43573TIP3 H240783 2.569 4.961 0.254 1.3610 -0.8845 0.3152 43574TIP3 OH240784 0.676 7.110 22.513 -0.4159 -0.0595 0.0525 43574TIP3 H140785 0.660 7.082 22.423 -0.6135 -0.7046 0.2818 43574TIP3 H240786 0.594 7.151 22.541 -0.4152 -0.0232 0.0013 43575TIP3 OH240787 3.134 8.847 21.814 0.6837 -0.0104 0.6867 43575TIP3 H140788 3.074 8.773 21.828 1.0083 -0.4319 -0.0868 43575TIP3 H240789 3.079 8.914 21.773 -0.1597 1.0592 3.3751 43576TIP3 OH240790 0.442 9.857 2.610 0.1341 -0.4442 -0.8177 43576TIP3 H140791 0.444 9.761 2.613 0.1347 -0.4268 -0.0947 43576TIP3 H240792 0.349 9.879 2.611 0.1355 -0.4211 0.1292 43577TIP3 OH240793 9.087 4.069 3.110 -0.0945 -0.3997 -0.2909 43577TIP3 H140794 9.097 3.995 3.051 -1.5437 -1.0209 0.2069 43577TIP3 H240795 9.006 4.052 3.158 -0.9569 1.9349 -0.7752 43578TIP3 OH240796 10.471 2.642 20.963 -0.1441 0.6891 0.5354 43578TIP3 H140797 10.425 2.645 21.047 -4.2140 -1.2456 -1.3668 43578TIP3 H240798 10.545 2.582 20.979 -0.8563 0.2854 2.7005 43579TIP3 OH240799 5.781 2.154 21.742 0.3913 -0.8697 -0.3703 43579TIP3 H140800 5.830 2.228 21.779 -1.4324 0.1991 0.0329 43579TIP3 H240801 5.848 2.091 21.717 1.8656 -0.5709 2.4429 43580TIP3 OH240802 1.593 10.827 20.396 -0.1611 -0.5529 0.0654 43580TIP3 H140803 1.575 10.836 20.302 0.4124 0.8615 0.0616 43580TIP3 H240804 1.507 10.829 20.438 -0.4035 -0.9265 -0.4038 43581TIP3 OH240805 5.447 3.771 19.681 0.8139 0.3078 -0.5071 43581TIP3 H140806 5.477 3.681 19.668 0.2223 0.0594 -0.2229 43581TIP3 H240807 5.437 3.779 19.776 -2.4097 -0.4700 -0.6416 43582TIP3 OH240808 7.044 11.470 0.076 0.0707 0.2145 0.0790 43582TIP3 H140809 7.077 11.383 0.051 0.4789 0.3714 0.0675 43582TIP3 H240810 6.983 11.452 0.148 0.2398 -0.0708 0.1547 43583TIP3 OH240811 11.213 9.502 19.549 -0.1216 -0.3008 -0.0918 43583TIP3 H140812 11.308 9.513 19.557 -0.2571 0.2412 1.1088 43583TIP3 H240813 11.194 9.423 19.600 -0.5085 0.6819 1.3738 43584TIP3 OH240814 5.041 1.888 2.327 0.0480 0.0500 -0.1751 43584TIP3 H140815 5.090 1.806 2.327 -0.2070 -0.1021 -0.4669 43584TIP3 H240816 5.102 1.951 2.287 0.0698 -0.1002 -0.3796 43585TIP3 OH240817 0.141 11.434 3.157 -0.2654 0.0607 0.2727 43585TIP3 H140818 0.048 11.438 3.180 -0.4780 0.5375 -0.5988 43585TIP3 H240819 0.161 11.341 3.153 -0.7630 -0.0527 0.2821 43586TIP3 OH240820 2.003 5.901 21.044 -0.3853 -0.2254 -0.4541 43586TIP3 H140821 1.930 5.850 21.008 0.6417 -0.9772 -1.5429 43586TIP3 H240822 2.058 5.836 21.087 -1.1498 0.5490 1.8179 43587TIP3 OH240823 4.104 0.404 0.613 -0.1254 -0.0235 -0.9482 43587TIP3 H140824 4.020 0.440 0.585 -1.9484 -2.3008 1.1036 43587TIP3 H240825 4.083 0.315 0.643 2.8422 -0.3314 0.6081 43588TIP3 OH240826 5.729 10.582 0.903 0.4496 0.3081 0.2768 43588TIP3 H140827 5.692 10.669 0.912 1.1869 0.6527 0.0116 43588TIP3 H240828 5.653 10.523 0.905 -0.2868 1.0921 -1.8317 43589TIP3 OH240829 0.428 6.286 21.189 0.3284 -0.6948 -0.0328 43589TIP3 H140830 0.380 6.288 21.106 -0.0564 -0.4734 0.1914 43589TIP3 H240831 0.463 6.374 21.199 2.5021 -1.3505 -1.1730 43590TIP3 OH240832 11.092 11.252 19.528 -0.5486 -0.0475 0.0810 43590TIP3 H140833 11.096 11.243 19.623 -1.2508 -0.4127 0.0872 43590TIP3 H240834 11.010 11.209 19.504 -0.5732 0.4003 -0.6509 43591TIP3 OH240835 3.540 8.978 3.458 -0.0354 0.5782 -0.4024 43591TIP3 H140836 3.552 9.066 3.423 -1.3190 -0.3185 -3.4720 43591TIP3 H240837 3.620 8.931 3.433 0.1812 0.5837 0.2618 43592TIP3 OH240838 7.603 4.870 20.951 -0.0009 0.0977 -0.1160 43592TIP3 H140839 7.677 4.897 20.896 -0.1696 -0.5950 -0.6978 43592TIP3 H240840 7.550 4.814 20.894 -1.1357 0.8155 0.2122 43593TIP3 OH240841 2.140 5.073 1.309 -0.1866 0.2498 0.6983 43593TIP3 H140842 2.067 5.013 1.295 -0.6213 1.0654 -0.7888 43593TIP3 H240843 2.101 5.149 1.353 -0.5460 1.2128 -1.1788 43594TIP3 OH240844 9.836 2.496 20.049 -0.3792 -0.1769 -0.3265 43594TIP3 H140845 9.765 2.549 20.011 0.0343 -0.8462 -2.1114 43594TIP3 H240846 9.830 2.513 20.143 -2.5245 0.2539 -0.4889 43595TIP3 OH240847 6.645 6.319 20.222 -0.2157 -0.7344 0.6989 43595TIP3 H140848 6.650 6.240 20.275 1.9626 0.6893 2.8506 43595TIP3 H240849 6.712 6.307 20.155 3.4535 0.8412 3.6750 43596TIP3 OH240850 4.157 1.186 22.425 -0.0352 0.2276 0.1863 43596TIP3 H140851 4.106 1.119 22.470 -0.7016 1.2571 1.0039 43596TIP3 H240852 4.107 1.204 22.345 0.5004 -0.7047 -0.3839 43597TIP3 OH240853 9.725 7.377 1.678 0.4370 -0.2769 0.0200 43597TIP3 H140854 9.771 7.422 1.749 1.2240 1.6000 -1.6076 43597TIP3 H240855 9.794 7.350 1.618 -0.2560 -1.4364 -0.2898 43598TIP3 OH240856 0.793 11.536 20.142 0.6786 0.1784 0.2991 43598TIP3 H140857 0.737 11.516 20.217 1.1429 1.1151 0.9065 43598TIP3 H240858 0.870 11.579 20.180 2.1728 -1.6598 -0.4229 43599TIP3 OH240859 6.274 3.738 0.093 0.0311 -0.1077 -0.0234 43599TIP3 H140860 6.184 3.716 0.069 0.2434 -0.5454 -0.4294 43599TIP3 H240861 6.265 3.813 0.152 -0.5894 -0.0513 -0.1820 43600TIP3 OH240862 2.070 1.241 1.499 0.5438 0.2803 -0.1047 43600TIP3 H140863 2.129 1.314 1.479 0.4471 1.3614 3.0429 43600TIP3 H240864 2.123 1.163 1.488 1.6644 1.0407 -0.2758 43601TIP3 OH240865 5.933 2.074 2.336 0.0803 -0.3185 0.3368 43601TIP3 H140866 5.912 2.030 2.419 0.6979 -0.5948 0.3602 43601TIP3 H240867 6.019 2.038 2.312 0.5454 0.7742 0.2864 43602TIP3 OH240868 3.228 10.367 0.786 0.0971 0.2605 0.3252 43602TIP3 H140869 3.168 10.310 0.738 -0.9056 0.5976 1.1353 43602TIP3 H240870 3.223 10.451 0.740 -0.9418 0.6129 1.0628 43603TIP3 OH240871 8.101 0.830 22.097 0.5801 0.0569 0.1879 43603TIP3 H140872 8.161 0.757 22.108 0.4152 -0.0944 0.0915 43603TIP3 H240873 8.042 0.803 22.026 -1.2662 -0.9239 1.9759 43604TIP3 OH240874 4.463 4.094 2.228 0.0037 0.1280 -0.3942 43604TIP3 H140875 4.467 4.065 2.319 -1.7101 0.0245 -0.3268 43604TIP3 H240876 4.545 4.061 2.189 -0.1449 -1.5418 0.6201 43605TIP3 OH240877 6.256 2.475 1.938 -0.1829 0.0236 0.6752 43605TIP3 H140878 6.180 2.418 1.951 1.0008 -1.7685 -0.0607 43605TIP3 H240879 6.313 2.456 2.012 -0.0965 0.8313 0.8250 43606TIP3 OH240880 6.965 5.946 21.665 -0.4680 -0.0355 0.0409 43606TIP3 H140881 6.919 5.963 21.583 -0.5430 -0.6009 -0.0396 43606TIP3 H240882 6.904 5.894 21.716 0.4873 -1.7827 -0.5142 43607TIP3 OH240883 1.837 1.127 3.026 0.0976 0.3514 0.1913 43607TIP3 H140884 1.822 1.033 3.027 -2.2206 0.6588 0.7602 43607TIP3 H240885 1.822 1.155 3.116 -0.9537 1.4495 -0.2850 43608TIP3 OH240886 5.239 1.041 19.624 0.5338 -0.0294 -0.0630 43608TIP3 H140887 5.322 1.006 19.656 -0.0074 -1.3561 -0.0062 43608TIP3 H240888 5.173 0.995 19.676 -0.2658 0.0992 -0.9340 43609TIP3 OH240889 2.962 0.753 2.673 0.8522 0.1933 0.8775 43609TIP3 H140890 3.002 0.770 2.587 -0.0407 -3.7774 -0.5421 43609TIP3 H240891 3.024 0.695 2.717 -0.1577 -0.3682 1.5904 43610TIP3 OH240892 6.162 7.077 20.302 -0.3284 0.4913 -0.4520 43610TIP3 H140893 6.119 7.069 20.217 -2.9311 0.5497 0.7635 43610TIP3 H240894 6.108 7.023 20.360 1.3751 0.4725 1.1855 43611TIP3 OH240895 0.631 2.584 0.569 0.0139 0.1760 0.3813 43611TIP3 H140896 0.555 2.626 0.610 -1.1128 -0.5808 -0.8635 43611TIP3 H240897 0.614 2.590 0.475 0.8304 -1.2210 0.1206 43612TIP3 OH240898 9.950 5.177 21.125 -0.0803 0.4131 -0.3196 43612TIP3 H140899 9.958 5.251 21.185 -0.2326 -0.4995 0.8731 43612TIP3 H240900 10.034 5.175 21.078 -0.3315 1.7273 -0.8763 43613TIP3 OH240901 3.584 10.844 0.510 -0.5297 -0.3581 -0.6910 43613TIP3 H140902 3.516 10.810 0.452 -1.3845 0.8511 -0.4293 43613TIP3 H240903 3.657 10.784 0.499 -1.0595 -0.7663 -2.2123 43614TIP3 OH240904 8.965 1.661 1.091 0.4422 -0.0992 0.3720 43614TIP3 H140905 8.960 1.566 1.103 -0.1308 0.0641 1.5691 43614TIP3 H240906 8.888 1.695 1.136 0.2401 0.8994 -0.6556 43615TIP3 OH240907 7.441 0.699 19.411 -0.0527 -0.0751 -0.1650 43615TIP3 H140908 7.415 0.788 19.435 0.1549 -0.2558 0.7826 43615TIP3 H240909 7.382 0.675 19.341 0.4227 1.1094 -1.0075 43616TIP3 OH240910 6.559 7.971 0.900 0.0981 -0.3973 -0.0083 43616TIP3 H140911 6.495 7.901 0.913 0.1582 -0.1783 1.7462 43616TIP3 H240912 6.616 7.940 0.830 -2.0809 -0.4694 -1.8653 43617TIP3 OH240913 1.060 4.889 20.897 -0.4016 -0.0734 -0.3632 43617TIP3 H140914 1.150 4.909 20.873 -0.5914 2.6189 0.8851 43617TIP3 H240915 1.007 4.955 20.851 -1.8263 -1.8085 -1.3666 43618TIP3 OH240916 9.032 3.285 3.045 0.2134 -0.4495 0.5009 43618TIP3 H140917 9.102 3.290 3.111 0.6977 1.4977 -0.0925 43618TIP3 H240918 9.076 3.254 2.966 0.6990 1.7569 -0.1570 43619TIP3 OH240919 5.213 6.707 21.348 0.2906 0.2125 0.2551 43619TIP3 H140920 5.189 6.770 21.416 2.0045 0.2275 0.8773 43619TIP3 H240921 5.270 6.644 21.392 0.2252 -0.6395 -0.8240 43620TIP3 OH240922 6.180 4.629 19.481 -0.1467 -0.3009 0.1921 43620TIP3 H140923 6.105 4.655 19.535 0.5767 -1.2240 1.6963 43620TIP3 H240924 6.193 4.703 19.421 -0.8444 0.8734 1.4426 43621TIP3 OH240925 6.494 4.215 1.237 -0.7796 0.6279 -0.0184 43621TIP3 H140926 6.523 4.152 1.172 0.0358 -0.6340 1.4894 43621TIP3 H240927 6.398 4.208 1.237 -0.8889 1.5734 -1.9113 43622TIP3 OH240928 3.336 3.982 18.664 -0.3637 -0.0566 -0.5457 43622TIP3 H140929 3.420 4.024 18.649 -0.7739 1.5028 1.1818 43622TIP3 H240930 3.306 3.956 18.577 1.6296 -0.1443 -1.2420 43623TIP3 OH240931 5.806 10.689 1.529 0.1073 0.1523 0.2184 43623TIP3 H140932 5.851 10.746 1.592 -1.8664 0.1802 1.7072 43623TIP3 H240933 5.729 10.658 1.576 -0.6230 -1.1290 -1.6958 43624TIP3 OH240934 10.081 2.635 20.916 -0.5362 -0.1419 0.2532 43624TIP3 H140935 10.114 2.673 20.834 0.4975 0.8979 1.1144 43624TIP3 H240936 10.130 2.554 20.926 1.8635 1.3537 1.4817 43625TIP3 OH240937 4.653 7.847 3.140 -0.5446 -0.5008 0.3035 43625TIP3 H140938 4.712 7.906 3.094 -0.2953 0.6289 1.9906 43625TIP3 H240939 4.597 7.904 3.193 -1.9216 -1.6524 0.1690 43626TIP3 OH240940 9.334 5.264 22.190 -0.2468 0.5874 0.7922 43626TIP3 H140941 9.357 5.195 22.252 -2.7365 -0.7019 0.4169 43626TIP3 H240942 9.280 5.325 22.241 -1.4865 0.0379 0.1829 43627TIP3 OH240943 1.448 11.440 1.170 0.3195 0.2807 0.6567 43627TIP3 H140944 1.399 11.376 1.117 -0.7447 1.6816 -0.1273 43627TIP3 H240945 1.489 11.498 1.105 1.0741 0.5419 1.3531 43628TIP3 OH240946 0.294 10.516 0.131 0.0271 0.5726 -0.2277 43628TIP3 H140947 0.273 10.544 0.220 -0.7279 0.8337 -0.4779 43628TIP3 H240948 0.239 10.438 0.117 1.0087 -0.1636 -0.0606 43629TIP3 OH240949 5.452 7.594 20.556 -0.2348 0.3335 0.7297 43629TIP3 H140950 5.376 7.605 20.498 -0.1842 -0.4394 0.5031 43629TIP3 H240951 5.427 7.523 20.615 -0.6504 1.7068 2.2849 43630TIP3 OH240952 5.582 7.602 0.397 -0.7880 -0.2035 0.1689 43630TIP3 H140953 5.666 7.646 0.411 0.4447 -2.4689 0.3997 43630TIP3 H240954 5.557 7.571 0.484 -2.2126 0.9526 0.2092 43631TIP3 OH240955 0.144 5.344 19.325 -0.2463 0.1097 -0.6758 43631TIP3 H140956 0.198 5.267 19.307 0.8716 0.7528 -0.1796 43631TIP3 H240957 0.162 5.404 19.252 -1.1191 -0.0904 -1.0670 43632TIP3 OH240958 10.122 1.279 20.662 0.2936 0.0938 -0.0949 43632TIP3 H140959 10.115 1.357 20.607 1.4955 -0.1172 -0.5568 43632TIP3 H240960 10.048 1.287 20.723 -0.0555 1.1906 -0.6340 43633TIP3 OH240961 1.267 10.170 2.067 -0.5365 -0.2295 0.8319 43633TIP3 H140962 1.235 10.206 2.150 -0.8623 -1.0462 1.0683 43633TIP3 H240963 1.358 10.145 2.086 -0.2256 0.6619 0.5960 43634TIP3 OH240964 10.093 5.999 3.664 0.1176 -0.4137 0.3455 43634TIP3 H140965 10.105 5.968 3.754 0.8845 1.0607 0.7752 43634TIP3 H240966 10.055 6.086 3.673 -0.4346 -0.5145 -0.7932 43635TIP3 OH240967 1.180 9.434 2.435 -0.4688 -0.4230 0.0582 43635TIP3 H140968 1.088 9.456 2.450 0.1480 0.8397 2.5239 43635TIP3 H240969 1.220 9.518 2.409 -0.0209 -1.0025 -1.2035 43636TIP3 OH240970 7.748 11.475 21.794 0.0425 0.0085 0.3490 43636TIP3 H140971 7.790 11.394 21.822 -0.1101 0.4116 1.8665 43636TIP3 H240972 7.820 11.536 21.780 0.2971 -0.8456 -2.6130 43637TIP3 OH240973 7.823 1.986 22.327 0.5100 -0.0258 -0.4950 43637TIP3 H140974 7.779 2.015 22.407 0.0534 -0.6855 -0.4919 43637TIP3 H240975 7.870 2.063 22.295 -1.9108 1.2045 -1.3486 43638TIP3 OH240976 6.801 1.885 0.467 -0.1618 -0.6302 0.8261 43638TIP3 H140977 6.826 1.903 0.557 -0.9061 -0.5586 1.0323 43638TIP3 H240978 6.881 1.856 0.424 0.6232 1.0737 1.0392 43639TIP3 OH240979 2.095 3.027 21.067 0.1359 -0.5197 0.2081 43639TIP3 H140980 2.128 2.940 21.044 0.7912 -0.5411 1.1870 43639TIP3 H240981 2.160 3.062 21.127 -0.8119 0.1050 0.8981 43640TIP3 OH240982 9.421 2.312 22.091 -0.1918 -0.3598 -0.1676 43640TIP3 H140983 9.507 2.321 22.051 0.7136 1.1291 1.9284 43640TIP3 H240984 9.400 2.399 22.123 -2.2946 -0.8000 -0.1994 43641TIP3 OH240985 0.568 6.753 1.017 -0.3542 -0.1543 0.0264 43641TIP3 H140986 0.623 6.743 1.095 0.5520 -0.2143 -0.6002 43641TIP3 H240987 0.547 6.846 1.014 0.9833 0.1544 -0.5397 43642TIP3 OH240988 6.375 4.018 22.006 -0.2465 -0.2208 0.8069 43642TIP3 H140989 6.449 3.993 22.062 -0.5369 -2.3170 0.3075 43642TIP3 H240990 6.408 4.005 21.917 -0.9058 -0.2407 0.5646 43643TIP3 OH240991 4.560 1.005 21.403 0.1861 0.2668 -0.0935 43643TIP3 H140992 4.618 1.051 21.343 -2.8274 4.5990 -0.1546 43643TIP3 H240993 4.605 1.009 21.487 0.8368 1.9789 -0.4710 43644TIP3 OH240994 0.884 11.129 21.785 0.3170 -0.0226 0.7445 43644TIP3 H140995 0.958 11.123 21.845 -0.4787 0.5256 1.8161 43644TIP3 H240996 0.821 11.064 21.818 1.4890 -2.8086 -1.9871 43645TIP3 OH240997 11.500 11.369 0.681 -0.0628 -0.4397 0.1280 43645TIP3 H140998 11.584 11.401 0.648 -0.5952 0.2127 -0.6310 43645TIP3 H240999 11.435 11.407 0.622 -1.0008 0.1652 1.4936 43646TIP3 OH241000 11.217 0.973 19.119 0.0601 -0.4443 0.0058 43646TIP3 H141001 11.171 1.017 19.047 0.0573 -0.7572 -0.1865 43646TIP3 H241002 11.212 1.035 19.192 1.1515 0.4286 -0.6281 43647TIP3 OH241003 4.396 9.487 19.992 0.4514 -0.2068 -0.3208 43647TIP3 H141004 4.404 9.573 19.951 -1.4027 -0.9174 -2.3809 43647TIP3 H241005 4.371 9.506 20.082 -2.1437 1.5005 -1.2729 43648TIP3 OH241006 9.904 1.396 20.404 0.2215 0.0392 -0.1328 43648TIP3 H141007 9.867 1.312 20.378 1.1848 -0.2066 -0.7731 43648TIP3 H241008 9.889 1.401 20.499 -1.0111 -0.2446 -0.3044 43649TIP3 OH241009 5.646 5.605 22.253 0.5207 -0.4676 0.3388 43649TIP3 H141010 5.631 5.555 22.173 -0.7666 1.5696 -0.8021 43649TIP3 H241011 5.644 5.541 22.323 -0.4179 -2.0704 -1.0882 43650TIP3 OH241012 1.834 0.944 1.424 -0.0059 -0.0760 0.0120 43650TIP3 H141013 1.829 1.039 1.410 -0.2929 0.1639 1.5534 43650TIP3 H241014 1.912 0.917 1.376 0.8328 1.1714 0.6102 43651TIP3 OH241015 10.202 6.888 20.075 -0.3638 0.0970 -0.2566 43651TIP3 H141016 10.210 6.924 20.164 0.6239 0.3877 -0.4525 43651TIP3 H241017 10.190 6.794 20.089 0.3053 0.0669 0.1786 43652TIP3 OH241018 7.436 0.531 0.612 0.3395 -0.2835 0.2314 43652TIP3 H141019 7.448 0.546 0.706 -1.4165 0.9831 0.3036 43652TIP3 H241020 7.457 0.615 0.572 -0.7359 -0.2621 -0.3119 43653TIP3 OH241021 6.180 2.804 1.199 -0.1659 -0.2670 0.7411 43653TIP3 H141022 6.220 2.888 1.178 0.3933 -0.3241 1.5356 43653TIP3 H241023 6.218 2.779 1.284 -1.4992 -0.5669 1.2845 43654TIP3 OH241024 6.944 7.173 20.309 -0.0241 -0.4011 -0.3339 43654TIP3 H141025 6.856 7.207 20.293 0.6598 1.2383 -0.8065 43654TIP3 H241026 6.935 7.078 20.299 -1.5860 -0.2133 -1.0639 43655TIP3 OH241027 9.816 4.516 19.784 0.5440 -1.1968 0.0592 43655TIP3 H141028 9.868 4.549 19.857 2.3963 -2.2428 -0.7135 43655TIP3 H241029 9.801 4.592 19.728 0.7631 -0.7765 0.5717 43656TIP3 OH241030 1.624 0.500 3.200 0.1834 0.3922 -0.2928 43656TIP3 H141031 1.576 0.530 3.278 0.4810 0.9850 -0.3296 43656TIP3 H241032 1.715 0.492 3.230 0.6529 2.3865 -0.9997 43657TIP3 OH241033 7.068 1.178 2.385 0.1384 0.0358 0.0912 43657TIP3 H141034 7.045 1.092 2.420 -0.1584 -0.0762 -0.3664 43657TIP3 H241035 6.986 1.212 2.350 0.3840 0.2383 -0.2923 43658TIP3 OH241036 7.502 11.085 1.232 0.2825 -0.2174 0.3037 43658TIP3 H141037 7.564 11.059 1.301 1.5312 -0.2857 -0.8028 43658TIP3 H241038 7.457 11.161 1.268 0.2364 -0.8133 1.5670 43659TIP3 OH241039 2.622 2.985 22.145 -0.5352 0.3280 -0.7299 43659TIP3 H141040 2.578 2.919 22.091 1.1058 0.2942 -2.1382 43659TIP3 H241041 2.660 2.935 22.218 -0.4807 -0.0731 -1.0298 43660TIP3 OH241042 11.415 8.688 19.562 0.5485 0.2561 0.8533 43660TIP3 H141043 11.407 8.608 19.511 0.2415 1.6837 -1.4975 43660TIP3 H241044 11.507 8.691 19.588 1.7815 1.2948 -3.0153 43661TIP3 OH241045 5.776 0.506 20.846 -0.3595 0.4498 -0.1312 43661TIP3 H141046 5.777 0.562 20.923 1.7141 -0.3543 0.5150 43661TIP3 H241047 5.851 0.535 20.794 -0.7253 -0.1245 -1.0090 43662TIP3 OH241048 3.107 5.898 1.123 0.0875 0.5261 -0.0214 43662TIP3 H141049 3.141 5.849 1.048 0.1870 0.0073 0.3555 43662TIP3 H241050 3.029 5.941 1.090 -0.6745 -0.8328 -0.0658 43663TIP3 OH241051 10.288 3.635 22.247 0.5631 -0.1826 -0.2610 43663TIP3 H141052 10.373 3.665 22.217 0.6946 -0.1842 0.0981 43663TIP3 H241053 10.308 3.575 22.319 0.2040 1.9445 1.7118 43664TIP3 OH241054 7.120 6.133 20.585 -0.2213 -0.6244 0.2065 43664TIP3 H141055 7.040 6.174 20.550 -1.8155 -0.7737 3.3588 43664TIP3 H241056 7.113 6.041 20.559 -1.3415 -0.7328 0.8249 43665TIP3 OH241057 4.433 6.392 20.419 0.2172 -0.2568 -0.0519 43665TIP3 H141058 4.357 6.450 20.426 0.8480 0.5412 0.3982 43665TIP3 H241059 4.396 6.304 20.423 -0.7544 0.1017 -0.6380 43666TIP3 OH241060 0.518 8.913 3.305 -0.2519 0.5685 0.9345 43666TIP3 H141061 0.428 8.881 3.310 -1.1386 2.5529 -0.8471 43666TIP3 H241062 0.511 9.008 3.309 1.3232 1.0260 -2.8250 43667TIP3 OH241063 8.208 0.570 3.544 0.4959 0.1355 -0.1598 43667TIP3 H141064 8.125 0.528 3.566 1.8571 -3.8763 -1.6557 43667TIP3 H241065 8.265 0.549 3.618 1.0550 -0.2182 -0.6808 43668TIP3 OH241066 7.883 8.042 1.023 0.1495 0.4601 -0.6176 43668TIP3 H141067 7.900 7.948 1.022 -0.7998 0.2603 0.2743 43668TIP3 H241068 7.957 8.079 1.072 0.2294 0.1070 -0.4663 43669TIP3 OH241069 9.620 9.358 1.308 -0.0245 0.1040 0.2042 43669TIP3 H141070 9.609 9.335 1.400 3.4429 -1.3215 0.4434 43669TIP3 H241071 9.600 9.451 1.304 0.0687 0.2818 2.5105 43670TIP3 OH241072 8.027 9.017 1.804 -0.1969 0.0822 0.0702 43670TIP3 H141073 8.023 9.113 1.808 0.9274 0.2200 -1.2405 43670TIP3 H241074 7.951 8.988 1.855 -2.6665 1.7404 -2.3514 43671TIP3 OH241075 0.069 7.730 20.412 0.7246 -0.1631 -0.0582 43671TIP3 H141076 0.133 7.783 20.365 1.3637 -0.7270 0.1439 43671TIP3 H241077 0.099 7.732 20.503 -0.5452 0.9813 0.3475 43672TIP3 OH241078 4.835 3.646 21.395 -0.2187 0.0939 0.1027 43672TIP3 H141079 4.762 3.609 21.446 -0.2819 0.1017 0.0185 43672TIP3 H241080 4.793 3.687 21.320 -0.1371 0.2222 0.1266 43673TIP3 OH241081 6.391 10.784 2.039 0.5362 0.0349 0.5929 43673TIP3 H141082 6.468 10.787 2.095 0.9520 0.3195 0.0138 43673TIP3 H241083 6.423 10.808 1.953 -0.2634 0.5230 0.4166 43674TIP3 OH241084 8.968 6.339 21.936 0.3379 0.1937 -0.2813 43674TIP3 H141085 8.932 6.252 21.920 -0.6822 0.3238 1.0964 43674TIP3 H241086 8.895 6.387 21.976 1.2887 1.2802 0.1808 43675TIP3 OH241087 3.648 6.296 20.702 0.4259 -0.0297 0.0585 43675TIP3 H141088 3.739 6.270 20.714 1.0627 0.3861 -2.9516 43675TIP3 H241089 3.643 6.325 20.611 -3.0915 -1.7287 -0.5045 43676TIP3 OH241090 8.055 5.659 19.728 -0.3666 0.0614 -0.6088 43676TIP3 H141091 8.098 5.635 19.646 1.2741 -0.3440 0.3284 43676TIP3 H241092 8.124 5.698 19.781 -1.5992 1.1339 0.2602 43677TIP3 OH241093 3.152 2.921 21.034 0.1404 0.2639 0.3191 43677TIP3 H141094 3.135 2.902 21.126 0.1425 -0.5307 0.1573 43677TIP3 H241095 3.081 2.878 20.987 0.4444 0.2085 -0.0933 43678TIP3 OH241096 6.639 2.133 0.901 -0.3663 -0.1238 -0.3156 43678TIP3 H141097 6.664 2.066 0.838 0.1500 -0.7264 0.5055 43678TIP3 H241098 6.700 2.205 0.885 0.2150 -0.5501 -0.0601 43679TIP3 OH241099 5.159 8.306 21.823 0.2447 -0.5797 0.4039 43679TIP3 H141100 5.083 8.259 21.858 -0.6401 0.4694 -0.0433 43679TIP3 H241101 5.178 8.262 21.740 -0.4294 -0.3262 0.1039 43680TIP3 OH241102 5.938 3.619 0.941 0.2996 -0.0607 0.6453 43680TIP3 H141103 5.907 3.706 0.916 0.7574 -0.1083 -0.1111 43680TIP3 H241104 5.975 3.630 1.028 3.2286 1.2151 -0.6263 43681TIP3 OH241105 7.496 0.950 2.987 -0.4671 1.1051 0.2379 43681TIP3 H141106 7.424 0.891 3.012 0.5978 -0.3131 0.0735 43681TIP3 H241107 7.554 0.950 3.063 -0.5035 2.0272 0.2673 43682TIP3 OH241108 4.346 4.340 2.109 -0.5205 0.2944 0.4128 43682TIP3 H141109 4.325 4.353 2.017 0.8394 2.0752 0.3046 43682TIP3 H241110 4.332 4.246 2.123 -3.0562 0.3601 -0.9481 43683TIP3 OH241111 5.547 9.704 2.285 0.2645 -0.6986 0.1674 43683TIP3 H141112 5.565 9.695 2.379 -0.2815 -0.4293 0.3018 43683TIP3 H241113 5.452 9.700 2.278 0.3357 -1.5345 -0.4738 43684TIP3 OH241114 6.207 9.804 22.248 -0.3794 -0.5490 0.0793 43684TIP3 H141115 6.134 9.829 22.305 0.0234 -1.3303 0.9579 43684TIP3 H241116 6.171 9.813 22.159 -0.8879 1.0671 0.4147 43685TIP3 OH241117 3.746 3.613 0.732 0.3271 -0.0594 0.3251 43685TIP3 H141118 3.756 3.595 0.639 0.1815 1.6134 -0.0386 43685TIP3 H241119 3.712 3.531 0.769 1.9675 -1.3080 -0.7767 43686TIP3 OH241120 6.533 8.411 1.025 0.0646 0.3370 -0.1736 43686TIP3 H141121 6.524 8.371 0.939 0.4982 1.2580 -0.6701 43686TIP3 H241122 6.529 8.338 1.087 0.3611 -0.4055 -1.0131 43687TIP3 OH241123 1.992 5.246 20.744 0.2056 0.1408 -0.0645 43687TIP3 H141124 2.011 5.316 20.806 1.0174 -1.3224 1.4415 43687TIP3 H241125 1.908 5.269 20.705 -1.1264 0.4078 2.7402 43688TIP3 OH241126 5.150 7.506 0.531 -0.3018 -0.0023 -0.4802 43688TIP3 H141127 5.069 7.484 0.486 -0.4455 0.5483 -0.4949 43688TIP3 H241128 5.196 7.564 0.471 0.0678 -0.2409 -0.4331 43689TIP3 OH241129 4.970 8.313 1.281 0.4411 -0.3291 0.0727 43689TIP3 H141130 4.949 8.301 1.374 1.1545 -0.3509 0.2424 43689TIP3 H241131 5.028 8.389 1.280 -0.3027 0.2360 -0.4668 43690TIP3 OH241132 7.133 6.175 21.879 0.1688 0.2837 -0.1925 43690TIP3 H141133 7.165 6.174 21.789 1.7431 1.9118 0.2954 43690TIP3 H241134 7.097 6.263 21.890 -0.6634 -0.1424 0.5682 43691TIP3 OH241135 2.747 1.179 3.047 0.2176 0.2415 0.1324 43691TIP3 H141136 2.836 1.144 3.034 -0.0320 -0.4270 0.1833 43691TIP3 H241137 2.703 1.160 2.964 0.2959 1.1116 -0.1109 43692TIP3 OH241138 1.094 7.900 0.237 -0.0124 0.2428 1.0160 43692TIP3 H141139 1.155 7.962 0.276 -0.2954 -0.0477 1.9388 43692TIP3 H241140 1.150 7.838 0.191 0.3077 0.7649 0.6877 43693TIP3 OH241141 1.561 3.648 19.896 0.2286 0.2118 -0.2755 43693TIP3 H141142 1.481 3.612 19.934 0.1549 0.6637 0.0069 43693TIP3 H241143 1.591 3.581 19.834 -0.0150 -0.2385 0.0888 43694TIP3 OH241144 1.580 8.100 21.684 0.5172 0.9612 -0.1703 43694TIP3 H141145 1.511 8.036 21.697 -1.3956 2.7202 -1.1585 43694TIP3 H241146 1.659 8.058 21.720 -0.8569 -1.4323 0.2364 43695TIP3 OH241147 3.688 6.013 20.720 0.0664 0.1290 0.0958 43695TIP3 H141148 3.664 5.980 20.806 1.2309 -0.7885 0.0968 43695TIP3 H241149 3.645 6.098 20.713 -2.9754 -1.2768 0.1480 43696TIP3 OH241150 9.499 3.470 19.865 -0.1640 -0.6223 1.0072 43696TIP3 H141151 9.440 3.419 19.809 -0.7993 0.9795 0.1673 43696TIP3 H241152 9.583 3.426 19.858 -0.4230 -0.9109 -0.5727 43697TIP3 OH241153 8.935 10.447 22.177 -0.3867 0.1619 0.3802 43697TIP3 H141154 8.859 10.491 22.214 0.8565 1.4210 1.5368 43697TIP3 H241155 9.010 10.492 22.215 0.9737 -0.0217 -1.9070 43698TIP3 OH241156 5.239 7.564 20.403 -0.3925 0.3993 -0.3776 43698TIP3 H141157 5.239 7.469 20.413 1.8772 0.3893 0.0075 43698TIP3 H241158 5.150 7.584 20.373 -0.8732 -1.8497 -0.6952 43699TIP3 OH241159 10.339 1.418 3.773 0.4805 -0.3095 0.4452 43699TIP3 H141160 10.334 1.482 3.844 -2.3138 1.3040 -1.0193 43699TIP3 H241161 10.373 1.467 3.698 2.4627 -1.7384 0.3389 43700TIP3 OH241162 9.149 2.819 3.268 -0.1113 -0.3633 0.0188 43700TIP3 H141163 9.231 2.776 3.243 -0.6200 -0.4618 -1.6072 43700TIP3 H241164 9.087 2.793 3.200 -1.0395 1.0950 0.2731 43701TIP3 OH241165 6.082 4.990 20.182 0.4475 0.5144 0.2567 43701TIP3 H141166 6.045 5.027 20.102 -0.5227 2.7588 1.6128 43701TIP3 H241167 6.154 5.049 20.204 2.7576 -1.8372 -0.5105 43702TIP3 OH241168 4.802 4.680 20.764 0.2044 0.5211 0.4780 43702TIP3 H141169 4.848 4.597 20.770 -0.2747 0.0698 -1.5256 43702TIP3 H241170 4.718 4.664 20.807 -0.1919 -0.2852 -0.5648 43703TIP3 OH241171 0.827 0.345 21.866 0.5090 0.9569 -0.6461 43703TIP3 H141172 0.874 0.359 21.948 1.7888 0.9774 -1.3532 43703TIP3 H241173 0.831 0.250 21.852 -2.0626 0.5869 0.6298 43704TIP3 OH241174 7.982 0.141 19.081 0.3089 0.5174 -0.2008 43704TIP3 H141175 7.994 0.232 19.107 0.9109 0.8170 -1.4479 43704TIP3 H241176 7.924 0.145 19.005 -0.9787 -0.2877 0.6946 43705TIP3 OH241177 5.519 2.851 3.052 0.1036 0.2374 0.3025 43705TIP3 H141178 5.612 2.858 3.030 0.5007 -1.6544 1.2136 43705TIP3 H241179 5.496 2.761 3.031 -0.8650 -0.0581 2.4300 43706TIP3 OH241180 2.218 0.634 19.509 -0.2916 0.1884 -0.0657 43706TIP3 H141181 2.261 0.720 19.501 0.9762 -0.3783 0.4228 43706TIP3 H241182 2.172 0.639 19.593 1.3105 -0.2428 0.8672 43707TIP3 OH241183 10.518 4.544 -0.003 0.1595 0.1676 -0.3260 43707TIP3 H141184 10.527 4.568 0.089 -0.7301 1.0559 -0.4533 43707TIP3 H241185 10.601 4.571 -0.043 0.5058 -0.1265 0.1863 43708TIP3 OH241186 5.385 3.011 21.578 0.5266 -0.0541 -0.1472 43708TIP3 H141187 5.323 3.014 21.651 0.1789 0.8455 -0.4553 43708TIP3 H241188 5.469 2.993 21.619 0.4260 0.9687 0.5477 43709TIP3 OH241189 8.068 9.200 19.386 -0.1050 -0.3774 -0.1391 43709TIP3 H141190 8.150 9.151 19.376 1.4231 2.0373 -0.4003 43709TIP3 H241191 8.015 9.173 19.311 1.4849 -0.2461 -1.3734 43710TIP3 OH241192 0.697 4.445 21.638 -0.4568 -0.0871 -0.3308 43710TIP3 H141193 0.615 4.488 21.663 0.6265 1.2829 1.0630 43710TIP3 H241194 0.754 4.457 21.713 1.4202 0.0142 -1.7042 43711TIP3 OH241195 0.969 2.970 20.733 -0.4862 0.4634 -0.5732 43711TIP3 H141196 0.972 2.990 20.827 0.6307 4.3017 -1.2618 43711TIP3 H241197 1.017 2.888 20.725 -0.2519 0.2270 2.1446 43712TIP3 OH241198 7.338 3.119 2.791 -0.4228 0.2696 0.1757 43712TIP3 H141199 7.375 3.109 2.703 0.2631 0.3396 0.4503 43712TIP3 H241200 7.309 3.210 2.795 1.2067 0.8074 0.6302 43713TIP3 OH241201 5.504 10.995 1.341 -0.6554 0.2802 0.3093 43713TIP3 H141202 5.557 11.055 1.288 -1.1053 -0.5905 -1.1887 43713TIP3 H241203 5.420 11.041 1.353 -1.0799 -0.1140 -1.0251 43714TIP3 OH241204 3.928 1.606 21.779 -0.2999 0.4835 -0.0832 43714TIP3 H141205 4.002 1.584 21.722 -0.2731 0.4448 -0.0337 43714TIP3 H241206 3.874 1.664 21.726 0.0316 0.9295 0.0577 43715TIP3 OH241207 6.496 3.498 3.061 -0.0233 0.1480 -0.2365 43715TIP3 H141208 6.482 3.571 3.000 -1.3957 0.7790 0.7859 43715TIP3 H241209 6.579 3.519 3.104 -1.2064 2.0795 1.2688 43716TIP3 OH241210 0.781 8.423 0.534 0.4192 0.7260 -0.1370 43716TIP3 H141211 0.866 8.436 0.494 1.4503 0.6426 1.8766 43716TIP3 H241212 0.799 8.417 0.628 -1.6192 -0.8311 0.2417 43717TIP3 OH241213 2.391 11.532 2.755 0.3338 -0.3046 -0.3065 43717TIP3 H141214 2.410 11.472 2.827 -2.1655 -0.4222 0.3678 43717TIP3 H241215 2.474 11.542 2.709 2.3352 0.5335 3.1181 43718TIP3 OH241216 6.798 6.165 2.287 -0.2333 -0.9649 0.3429 43718TIP3 H141217 6.827 6.255 2.305 -0.1991 -1.2309 1.7107 43718TIP3 H241218 6.861 6.110 2.334 -0.4723 -1.6995 -0.1803 43719TIP3 OH241219 9.561 11.367 20.235 0.3340 -0.0878 -0.0355 43719TIP3 H141220 9.608 11.348 20.153 -0.4505 2.1625 -1.1024 43719TIP3 H241221 9.577 11.460 20.250 -1.2510 0.0124 1.2545 43720TIP3 OH241222 2.666 6.300 20.569 -0.0071 0.1349 -0.0925 43720TIP3 H141223 2.691 6.386 20.602 1.1037 -0.0168 -0.5132 43720TIP3 H241224 2.683 6.304 20.475 1.9043 -1.1303 0.1403 43721TIP3 OH241225 10.479 2.299 2.450 0.2482 -0.0425 0.2716 43721TIP3 H141226 10.549 2.238 2.429 2.5573 2.0541 1.3695 43721TIP3 H241227 10.467 2.350 2.370 0.0555 -0.2805 0.1440 43722TIP3 OH241228 4.146 7.783 21.209 0.0397 -0.1093 0.0278 43722TIP3 H141229 4.077 7.814 21.150 0.8889 1.2777 -0.2961 43722TIP3 H241230 4.117 7.811 21.296 0.0629 0.2388 -0.0731 43723TIP3 OH241231 9.311 1.045 21.424 -0.0840 -0.2711 0.0652 43723TIP3 H141232 9.374 1.018 21.357 1.3314 1.3161 0.6845 43723TIP3 H241233 9.243 1.091 21.375 0.1957 -0.3752 -0.4277 43724TIP3 OH241234 0.961 0.870 22.249 0.3723 0.1609 -0.6264 43724TIP3 H141235 0.985 0.962 22.240 -0.6104 0.9318 3.0818 43724TIP3 H241236 1.027 0.833 22.307 -0.6959 -0.7669 0.0283 43725TIP3 OH241237 6.532 10.684 2.838 -0.0645 -0.1998 0.2517 43725TIP3 H141238 6.583 10.755 2.877 -0.7827 0.1873 0.5132 43725TIP3 H241239 6.457 10.729 2.798 -0.4081 -0.7924 0.2314 43726TIP3 OH241240 7.760 1.493 19.273 -0.0731 -1.0027 -0.1248 43726TIP3 H141241 7.799 1.548 19.206 1.5100 -0.4241 1.2108 43726TIP3 H241242 7.672 1.529 19.286 0.4375 0.3207 -0.2584 43727TIP3 OH241243 8.347 7.554 19.474 0.1539 0.1691 -0.0724 43727TIP3 H141244 8.419 7.616 19.470 -0.0034 0.3960 0.5852 43727TIP3 H241245 8.382 7.478 19.521 0.5181 -0.4896 -1.3590 43728TIP3 OH241246 5.756 7.840 0.404 -0.6914 0.3139 -0.5376 43728TIP3 H141247 5.691 7.883 0.459 -1.1973 -0.6767 -0.3401 43728TIP3 H241248 5.837 7.844 0.454 -0.7863 0.8124 -0.4185 43729TIP3 OH241249 6.647 11.452 19.175 -0.1791 -0.4575 -0.1083 43729TIP3 H141250 6.665 11.473 19.084 -1.5477 0.5508 -0.1719 43729TIP3 H241251 6.734 11.449 19.217 0.3825 0.1554 -1.1981 43730TIP3 OH241252 1.606 8.271 19.978 0.2090 0.2621 0.1284 43730TIP3 H141253 1.593 8.206 19.910 0.4130 0.4542 -0.0960 43730TIP3 H241254 1.691 8.251 20.015 -0.2627 -0.3636 0.9026 43731TIP3 OH241255 10.063 2.013 0.158 0.1378 0.0778 0.4879 43731TIP3 H141256 9.984 1.970 0.126 0.9409 -1.8044 0.8695 43731TIP3 H241257 10.126 2.002 0.088 0.3714 0.5916 0.6188 43732TIP3 OH241258 0.632 3.354 20.517 0.3506 -0.1063 -0.5196 43732TIP3 H141259 0.666 3.308 20.439 0.9537 -2.7622 1.1831 43732TIP3 H241260 0.681 3.316 20.590 -0.4991 1.9884 1.2269 43733TIP3 OH241261 2.894 10.018 20.977 -0.6953 0.2753 -0.1152 43733TIP3 H141262 2.911 10.034 21.070 2.1180 -1.2591 -0.2532 43733TIP3 H241263 2.921 10.100 20.934 0.4762 0.0917 0.2404 43734TIP3 OH241264 4.099 0.400 0.975 0.2620 0.2906 0.3627 43734TIP3 H141265 4.104 0.334 1.044 0.9502 0.0377 0.0843 43734TIP3 H241266 4.064 0.353 0.900 3.9150 -0.7402 -0.9006 43735TIP3 OH241267 6.475 10.162 20.082 0.7226 0.0694 -0.4743 43735TIP3 H141268 6.462 10.235 20.021 -1.7244 1.0125 1.0301 43735TIP3 H241269 6.514 10.203 20.160 0.2312 -0.3964 0.0263 43736TIP3 OH241270 8.641 3.816 0.124 -0.4716 -0.0151 0.6469 43736TIP3 H141271 8.681 3.779 0.045 -0.3384 0.3022 0.5663 43736TIP3 H241272 8.622 3.740 0.179 -0.4132 -0.2234 0.3782 43737TIP3 OH241273 5.082 1.699 12.258 0.3301 0.2800 -0.0571 43737TIP3 H141274 5.100 1.772 12.318 -1.0145 -0.2490 1.0450 43737TIP3 H241275 5.151 1.636 12.276 -0.0112 0.1637 0.8968 43738TIP3 OH241276 1.095 6.452 20.489 -0.5651 0.6004 0.4810 43738TIP3 H141277 1.147 6.459 20.569 0.5127 -0.3988 -0.0974 43738TIP3 H241278 1.017 6.506 20.506 -1.4277 -1.2441 3.0360 43739TIP3 OH241279 2.548 2.299 19.554 0.3287 -0.1236 0.4305 43739TIP3 H141280 2.631 2.345 19.546 0.5911 -0.4486 1.1970 43739TIP3 H241281 2.547 2.265 19.644 -0.1206 -1.0904 0.0837 43740TIP3 OH241282 3.401 6.383 19.658 -0.7933 -0.1693 0.5582 43740TIP3 H141283 3.447 6.359 19.738 1.0487 2.7981 0.5339 43740TIP3 H241284 3.315 6.342 19.667 -0.5519 -0.2348 3.8907 43741TIP3 OH241285 4.436 9.595 21.528 -0.2791 -0.4451 -0.3575 43741TIP3 H141286 4.353 9.561 21.563 -0.0360 -1.4285 -0.7194 43741TIP3 H241287 4.435 9.571 21.436 1.7293 -3.1822 0.2209 43742TIP3 OH241288 1.223 6.543 0.150 0.4853 0.1278 -0.1417 43742TIP3 H141289 1.193 6.633 0.161 0.7547 0.1917 0.0822 43742TIP3 H241290 1.145 6.490 0.168 0.5302 0.2864 0.5752 43743TIP3 OH241291 0.118 0.554 10.841 0.0572 0.1280 0.0909 43743TIP3 H141292 0.029 0.553 10.806 -1.3460 0.0548 3.3318 43743TIP3 H241293 0.173 0.526 10.768 -2.6807 -0.8829 -1.7227 43744TIP3 OH241294 10.244 0.648 2.554 0.5799 0.4246 -0.0271 43744TIP3 H141295 10.263 0.579 2.618 1.0490 -0.0486 -0.6683 43744TIP3 H241296 10.220 0.724 2.608 -1.2921 -0.5907 0.6705 43745TIP3 OH241297 5.138 6.381 3.496 0.2922 -0.5483 0.3800 43745TIP3 H141298 5.149 6.476 3.491 -0.1929 -0.2999 2.7543 43745TIP3 H241299 5.211 6.346 3.445 1.2957 1.0920 0.5993 43746TIP3 OH241300 7.771 7.435 0.590 -0.1409 -0.6171 0.1817 43746TIP3 H141301 7.780 7.511 0.531 -1.5445 -2.0733 -2.0689 43746TIP3 H241302 7.687 7.448 0.633 -0.1697 -0.6525 0.1370 43747TIP3 OH241303 4.941 11.513 19.386 -0.1571 0.2106 0.6952 43747TIP3 H141304 4.955 11.597 19.429 2.3703 0.7462 -0.9257 43747TIP3 H241305 4.947 11.533 19.292 0.8258 -1.8088 0.2721 43748TIP3 OH241306 6.130 0.632 0.463 -0.5038 -0.3940 0.1889 43748TIP3 H141307 6.161 0.718 0.491 -0.1213 -0.8846 1.3110 43748TIP3 H241308 6.083 0.597 0.539 1.5647 -2.2488 0.6934 43749TIP3 OH241309 3.425 9.826 20.988 0.0431 0.0308 -0.5673 43749TIP3 H141310 3.346 9.855 21.032 -0.6582 -0.6833 -1.3233 43749TIP3 H241311 3.413 9.732 20.976 1.1304 -0.1385 -0.4492 43750TIP3 OH241312 9.863 10.465 21.497 0.1541 -0.5321 0.0167 43750TIP3 H141313 9.825 10.387 21.456 -1.6141 0.2633 0.0905 43750TIP3 H241314 9.802 10.535 21.478 1.6557 0.8539 0.0595 43751TIP3 OH241315 1.765 0.520 2.573 -0.0581 -0.0815 -0.2705 43751TIP3 H141316 1.700 0.589 2.562 -0.9812 -0.4759 2.1888 43751TIP3 H241317 1.717 0.448 2.613 1.8882 -0.3012 1.8543 43752TIP3 OH241318 2.417 4.215 3.125 0.6395 -0.4756 0.3519 43752TIP3 H141319 2.455 4.266 3.054 -0.4725 -0.5281 -0.3028 43752TIP3 H241320 2.474 4.138 3.132 -0.5773 -1.7615 -2.2118 43753TIP3 OH241321 4.313 8.496 10.850 -0.1451 0.2305 -0.1747 43753TIP3 H141322 4.349 8.408 10.863 1.5087 1.0887 1.5734 43753TIP3 H241323 4.285 8.524 10.937 -1.0652 1.2841 -0.7824 43754TIP3 OH241324 1.307 11.129 2.353 -0.0374 -0.2141 -0.3734 43754TIP3 H141325 1.383 11.095 2.401 -0.7138 -0.3228 0.6350 43754TIP3 H241326 1.232 11.090 2.396 -0.7308 0.8702 -0.5705 43755TIP3 OH241327 4.515 2.773 0.891 -0.4754 0.0709 -0.0650 43755TIP3 H141328 4.486 2.857 0.857 -0.3822 0.0633 -0.1618 43755TIP3 H241329 4.437 2.718 0.889 -0.7732 0.4378 0.8892 43756TIP3 OH241330 1.882 7.878 2.986 0.4586 0.2106 0.1550 43756TIP3 H141331 1.789 7.863 2.971 0.9144 0.1019 -3.1532 43756TIP3 H241332 1.890 7.973 2.994 0.2511 0.3796 -1.4353 43757TIP3 OH241333 3.298 9.206 4.155 0.0992 -0.1880 -0.6493 43757TIP3 H141334 3.351 9.232 4.080 1.6409 0.3791 0.5848 43757TIP3 H241335 3.209 9.236 4.133 0.2886 -0.9954 -2.6823 43758TIP3 OH241336 2.709 10.355 22.422 -0.4263 -0.2297 -0.0576 43758TIP3 H141337 2.796 10.315 22.418 -0.4538 -0.2871 -0.0898 43758TIP3 H241338 2.649 10.281 22.415 -0.5073 -0.0118 -2.8203 43759TIP3 OH241339 4.661 5.728 19.233 0.1360 0.1911 -0.1161 43759TIP3 H141340 4.695 5.696 19.149 -0.2245 -0.5168 0.0030 43759TIP3 H241341 4.697 5.816 19.241 1.6512 -0.4022 -0.1553 43760TIP3 OH241342 3.224 1.483 1.461 -0.6828 0.5108 0.1191 43760TIP3 H141343 3.285 1.488 1.387 0.6124 0.8852 1.1841 43760TIP3 H241344 3.258 1.412 1.516 -2.5672 -0.8890 -0.4111 43761TIP3 OH241345 7.891 7.212 1.697 -0.4411 0.5179 -0.1969 43761TIP3 H141346 7.985 7.227 1.700 -0.2655 -0.2805 -1.2263 43761TIP3 H241347 7.878 7.131 1.747 -0.4613 0.1678 -0.7557 43762TIP3 OH241348 3.385 4.138 0.555 0.9942 -0.0920 0.4033 43762TIP3 H141349 3.308 4.186 0.584 0.6316 -2.4357 3.9643 43762TIP3 H241350 3.350 4.065 0.505 1.0662 -0.1090 0.3782 43763TIP3 OH241351 3.319 10.405 19.595 -0.5509 -0.2713 -0.3990 43763TIP3 H141352 3.353 10.334 19.540 -1.7300 -0.2861 -1.1411 43763TIP3 H241353 3.387 10.473 19.590 0.4856 -1.2409 0.1475 43764TIP3 OH241354 6.629 0.905 3.272 -0.0905 -0.1023 -0.1557 43764TIP3 H141355 6.723 0.914 3.257 -0.3098 -1.3179 -2.8050 43764TIP3 H241356 6.622 0.859 3.355 1.6815 -0.6449 -0.2673 43765TIP3 OH241357 3.643 2.170 21.799 -0.1276 0.4890 0.5075 43765TIP3 H141358 3.610 2.080 21.794 0.8872 -0.0474 2.1882 43765TIP3 H241359 3.570 2.225 21.770 -0.8231 -0.8592 -0.3977 43766TIP3 OH241360 0.466 0.326 21.352 0.4354 0.0143 0.0529 43766TIP3 H141361 0.491 0.237 21.377 -0.2878 0.1637 1.4367 43766TIP3 H241362 0.532 0.353 21.288 0.4124 -1.6675 -0.7168 43767TIP3 OH241363 7.252 6.415 0.726 -0.2295 -0.4592 0.0008 43767TIP3 H141364 7.285 6.401 0.638 -0.3807 -0.3216 -0.0767 43767TIP3 H241365 7.210 6.501 0.724 -0.9131 -0.7874 0.0020 43768TIP3 OH241366 6.127 2.498 1.198 0.0547 -0.0026 0.2651 43768TIP3 H141367 6.089 2.583 1.219 0.7730 0.3211 0.2808 43768TIP3 H241368 6.056 2.450 1.156 -0.0566 0.9864 -0.7184 43769TIP3 OH241369 10.918 7.816 21.252 0.0821 -0.2492 0.0617 43769TIP3 H141370 10.901 7.722 21.245 -0.5155 -0.2773 1.5007 43769TIP3 H241371 10.871 7.854 21.178 1.1334 -1.1443 -1.1177 43770TIP3 OH241372 7.954 3.171 2.509 -0.5910 -0.6410 0.4953 43770TIP3 H141373 7.992 3.227 2.576 -2.5925 0.5956 0.6910 43770TIP3 H241374 7.953 3.224 2.430 0.2218 -1.4991 -0.1167 43771TIP3 OH241375 7.293 5.370 2.501 -0.0559 -0.5881 -0.7800 43771TIP3 H141376 7.305 5.358 2.407 1.0579 -2.6237 -0.4376 43771TIP3 H241377 7.340 5.451 2.521 -0.3219 -0.1232 -1.9783 43772TIP3 OH241378 0.055 9.155 1.625 0.0233 -0.0402 -0.3405 43772TIP3 H141379 -0.016 9.116 1.676 0.2132 -1.1012 -0.8744 43772TIP3 H241380 0.063 9.099 1.548 0.6663 0.7478 -0.8616 43773TIP3 OH241381 10.880 8.195 20.085 0.0146 0.2587 0.4026 43773TIP3 H141382 10.875 8.260 20.015 0.0819 0.5028 0.6201 43773TIP3 H241383 10.789 8.180 20.110 0.0026 0.3197 0.3952 43774TIP3 OH241384 7.268 11.504 1.382 0.2057 -0.2570 -0.0689 43774TIP3 H141385 7.315 11.493 1.465 1.3212 -2.0600 -0.8690 43774TIP3 H241386 7.332 11.541 1.322 -0.0025 -0.7473 -0.6149 43775TIP3 OH241387 1.963 1.529 18.241 -0.2384 -0.2899 -0.8391 43775TIP3 H141388 1.979 1.438 18.265 1.6903 0.6313 1.9019 43775TIP3 H241389 1.868 1.541 18.252 -0.1811 -1.3668 1.3877 43776TIP3 OH241390 0.998 3.369 20.754 0.2086 -0.0617 0.4916 43776TIP3 H141391 0.912 3.374 20.797 0.1258 0.3361 0.2792 43776TIP3 H241392 0.978 3.366 20.660 0.3642 -1.4788 0.4830 43777TIP3 OH241393 1.610 7.080 3.227 -0.5599 0.0437 -0.2249 43777TIP3 H141394 1.549 7.105 3.297 0.6176 0.1404 0.8244 43777TIP3 H241395 1.653 7.001 3.260 -0.6077 -0.4225 -1.2503 43778TIP3 OH241396 3.063 2.893 22.051 0.5544 0.2355 -0.0199 43778TIP3 H141397 3.099 2.971 22.009 -0.5427 0.5317 -0.4506 43778TIP3 H241398 3.136 2.832 22.055 1.4199 1.2730 0.2943 43779TIP3 OH241399 8.183 2.105 3.980 0.7987 0.0688 -0.1792 43779TIP3 H141400 8.109 2.164 3.965 0.1952 -0.4053 0.9273 43779TIP3 H241401 8.240 2.121 3.904 -0.6301 0.0953 -1.2952 43780TIP3 OH241402 1.837 3.486 0.836 0.1538 0.2846 0.0806 43780TIP3 H141403 1.802 3.553 0.776 0.5081 0.1510 -0.2859 43780TIP3 H241404 1.822 3.403 0.791 -2.1192 -0.1080 1.4250 43781TIP3 OH241405 4.550 10.215 19.513 0.3027 -0.0015 -0.9524 43781TIP3 H141406 4.581 10.250 19.430 -2.8213 3.0433 -1.0711 43781TIP3 H241407 4.466 10.174 19.492 0.1676 -0.5276 0.4819 43782TIP3 OH241408 3.250 7.982 19.831 -0.3141 0.4420 -0.3872 43782TIP3 H141409 3.267 7.977 19.925 -1.5571 0.8658 -0.1165 43782TIP3 H241410 3.242 7.890 19.804 0.4819 0.3014 -0.1784 43783TIP3 OH241411 1.629 0.045 21.674 0.4054 -0.0047 -0.3094 43783TIP3 H141412 1.664 0.075 21.758 1.8183 -0.9912 -0.5133 43783TIP3 H241413 1.658 0.110 21.611 1.3043 -0.4337 -0.3604 43784TIP3 OH241414 4.360 8.633 20.345 0.0645 -0.0265 0.1143 43784TIP3 H141415 4.343 8.575 20.419 -1.0999 -0.4663 -0.4764 43784TIP3 H241416 4.280 8.685 20.337 0.4865 0.5561 -0.3501 43785TIP3 OH241417 0.431 4.965 0.865 -0.3858 0.3344 -0.3865 43785TIP3 H141418 0.509 4.910 0.857 -0.2022 0.6913 -1.0473 43785TIP3 H241419 0.464 5.049 0.896 -0.4948 0.5320 -0.8111 43786TIP3 OH241420 6.609 2.278 21.917 0.0345 -0.2440 0.1534 43786TIP3 H141421 6.664 2.315 21.849 0.0649 0.4020 0.5175 43786TIP3 H241422 6.588 2.352 21.974 0.2421 -0.8197 1.0072 43787TIP3 OH241423 7.801 0.575 20.447 0.4264 -0.3398 0.0092 43787TIP3 H141424 7.791 0.609 20.358 0.9035 -0.4048 -0.0703 43787TIP3 H241425 7.824 0.652 20.499 0.4663 -0.3607 0.0227 43788TIP3 OH241426 3.678 0.896 21.569 -0.1581 -0.6616 0.1456 43788TIP3 H141427 3.620 0.964 21.535 -1.2433 -1.8430 -0.4789 43788TIP3 H241428 3.740 0.881 21.498 0.4530 0.0753 0.5185 43789TIP3 OH241429 5.001 3.357 20.803 -0.1642 0.4168 -0.3635 43789TIP3 H141430 4.977 3.434 20.855 0.4300 0.5948 -0.3491 43789TIP3 H241431 4.947 3.286 20.839 -0.9587 0.8938 -0.6003 43790TIP3 OH241432 11.200 3.016 1.389 -0.3086 -0.6471 0.1480 43790TIP3 H141433 11.273 2.971 1.431 0.4234 0.0466 -0.3504 43790TIP3 H241434 11.130 3.016 1.454 0.5366 -0.2664 1.0649 43791TIP3 OH241435 7.224 4.613 2.648 0.3388 -0.2052 0.4662 43791TIP3 H141436 7.223 4.531 2.600 -0.3401 1.0356 -1.7664 43791TIP3 H241437 7.312 4.649 2.634 -0.5737 1.2801 -2.0021 43792TIP3 OH241438 2.524 9.678 2.154 0.9653 -0.2939 0.0507 43792TIP3 H141439 2.459 9.611 2.134 2.0802 -1.2029 -0.5969 43792TIP3 H241440 2.591 9.669 2.086 0.3272 2.6420 -1.1572 43793TIP3 OH241441 1.297 2.680 19.757 0.2526 -0.3708 0.0975 43793TIP3 H141442 1.376 2.638 19.791 -0.0632 0.5773 2.1306 43793TIP3 H241443 1.290 2.761 19.806 -2.3778 -0.7560 0.4847 43794TIP3 OH241444 3.146 11.532 2.873 -0.1022 0.3912 0.2750 43794TIP3 H141445 3.134 11.624 2.850 -1.2381 -0.5589 -3.8418 43794TIP3 H241446 3.231 11.509 2.836 -0.7840 -0.6503 -0.7112 43795TIP3 OH241447 10.132 7.860 19.500 0.3484 0.0538 -0.0162 43795TIP3 H141448 10.094 7.791 19.554 -0.9625 0.5412 -0.2820 43795TIP3 H241449 10.111 7.941 19.546 0.2094 0.4011 -0.6823 43796TIP3 OH241450 6.836 1.769 20.007 0.6379 -0.1247 0.3999 43796TIP3 H141451 6.850 1.679 19.979 0.6875 -0.3369 1.1057 43796TIP3 H241452 6.757 1.766 20.062 0.6849 0.2479 0.4919 43797TIP3 OH241453 6.765 2.751 1.199 -0.0612 0.7116 -0.1631 43797TIP3 H141454 6.819 2.691 1.249 -1.2349 0.7895 1.2504 43797TIP3 H241455 6.737 2.700 1.122 -0.1781 -0.2026 0.4727 43798TIP3 OH241456 5.246 6.022 0.671 0.1101 -0.9238 0.6874 43798TIP3 H141457 5.335 5.988 0.664 0.3923 0.0828 -1.4022 43798TIP3 H241458 5.203 5.965 0.734 1.4181 -3.2190 -0.3957 43799TIP3 OH241459 7.481 5.455 18.887 0.6304 0.0463 0.2834 43799TIP3 H141460 7.500 5.406 18.966 -0.9091 0.6711 1.0920 43799TIP3 H241461 7.484 5.390 18.817 1.9055 -0.5321 0.8563 43800TIP3 OH241462 6.027 8.803 21.624 0.0794 -0.0114 -0.0658 43800TIP3 H141463 5.967 8.754 21.679 -1.6947 0.1396 -1.7790 43800TIP3 H241464 5.989 8.891 21.618 -0.6134 -0.3906 -2.6205 43801TIP3 OH241465 5.741 10.972 3.895 0.0990 -0.2708 -0.0664 43801TIP3 H141466 5.742 11.007 3.984 -0.2869 -1.0972 0.2730 43801TIP3 H241467 5.830 10.942 3.880 0.1644 -0.1286 0.0348 43802TIP3 OH241468 8.944 1.846 1.818 0.5164 -0.1146 0.1822 43802TIP3 H141469 9.007 1.792 1.771 -1.7711 -1.5948 -1.3655 43802TIP3 H241470 8.901 1.898 1.750 1.4865 2.5680 1.4428 43803TIP3 OH241471 0.890 2.357 20.500 0.4250 0.2202 -0.2323 43803TIP3 H141472 0.903 2.451 20.488 0.2286 0.5491 1.8413 43803TIP3 H241473 0.950 2.333 20.570 0.8000 -1.3221 -1.0278 43804TIP3 OH241474 4.776 11.349 18.672 -0.3027 -0.3463 0.4277 43804TIP3 H141475 4.849 11.288 18.665 0.6718 0.9506 -1.5575 43804TIP3 H241476 4.707 11.311 18.619 -0.5612 -0.8900 1.1541 43805TIP3 OH241477 8.611 5.120 19.888 0.2872 0.3428 -0.2741 43805TIP3 H141478 8.702 5.100 19.868 0.5287 -2.4789 2.7920 43805TIP3 H241479 8.615 5.197 19.945 0.8719 -0.2852 0.5504 43806TIP3 OH241480 4.667 8.852 0.326 -0.3269 0.2008 -0.5054 43806TIP3 H141481 4.575 8.868 0.307 -0.3550 0.7273 0.0708 43806TIP3 H241482 4.713 8.928 0.291 -0.2344 0.5057 0.2748 43807TIP3 OH241483 0.778 8.059 0.317 0.1018 0.4394 -0.1749 43807TIP3 H141484 0.722 7.998 0.365 0.5348 -1.5608 -2.0273 43807TIP3 H241485 0.720 8.101 0.254 0.4592 -1.0825 -1.5891 43808TIP3 OH241486 6.436 10.142 3.074 0.3505 -0.2328 -0.3350 43808TIP3 H141487 6.345 10.145 3.106 1.2464 0.2497 2.4503 43808TIP3 H241488 6.472 10.062 3.113 2.0949 1.4676 1.8369 43809TIP3 OH241489 11.224 2.019 21.366 0.1608 -0.1056 0.3334 43809TIP3 H141490 11.163 2.051 21.300 0.7642 -0.1577 -0.2560 43809TIP3 H241491 11.168 1.994 21.440 -0.6341 -1.2235 -0.6160 43810TIP3 OH241492 8.750 10.068 21.726 0.4827 -0.4063 -0.1962 43810TIP3 H141493 8.712 10.142 21.773 -1.0854 -0.1592 -1.7635 43810TIP3 H241494 8.755 10.097 21.635 1.5444 -1.5826 -0.5326 43811TIP3 OH241495 1.998 5.327 19.726 -0.5054 0.2154 -0.8237 43811TIP3 H141496 1.997 5.387 19.801 -2.7087 0.6168 -1.1075 43811TIP3 H241497 2.012 5.241 19.765 0.8972 0.6825 -0.2287 43812TIP3 OH241498 8.165 6.955 20.895 -0.1538 -0.0430 -0.6225 43812TIP3 H141499 8.158 6.867 20.931 -0.6167 -0.1846 -1.0461 43812TIP3 H241500 8.124 7.012 20.961 -0.4550 -0.2270 -0.6484 43813TIP3 OH241501 7.256 5.880 19.848 -0.2064 0.3220 -0.0068 43813TIP3 H141502 7.208 5.856 19.769 -1.0344 0.1080 0.5405 43813TIP3 H241503 7.225 5.968 19.869 1.2366 1.0514 -0.8220 43814TIP3 OH241504 4.613 10.251 18.984 -0.4075 0.5222 0.3893 43814TIP3 H141505 4.685 10.277 18.926 -0.9291 -2.2995 -1.7181 43814TIP3 H241506 4.539 10.235 18.925 -1.3111 -1.3534 1.9402 43815TIP3 OH241507 4.827 7.827 21.422 0.7613 -0.1829 0.2933 43815TIP3 H141508 4.850 7.759 21.485 0.9799 -0.6959 -0.3293 43815TIP3 H241509 4.743 7.860 21.452 -0.1018 -1.7995 -0.2408 43816TIP3 OH241510 4.179 6.078 22.177 0.3214 -0.1773 -0.4611 43816TIP3 H141511 4.100 6.108 22.132 -0.5561 0.5510 1.4911 43816TIP3 H241512 4.199 5.994 22.135 -2.3196 -1.0843 -0.0879 43817TIP3 OH241513 7.560 9.126 19.593 0.0788 -0.7126 0.5433 43817TIP3 H141514 7.653 9.105 19.581 -0.0692 -0.7457 -0.6225 43817TIP3 H241515 7.555 9.161 19.682 0.9062 -2.3591 1.2864 43818TIP3 OH241516 6.558 10.654 22.346 0.2736 0.1122 0.2245 43818TIP3 H141517 6.567 10.664 22.251 -2.3180 1.7110 0.0662 43818TIP3 H241518 6.507 10.573 22.356 -1.3956 1.0816 0.0483 43819TIP3 OH241519 8.546 9.014 21.837 -0.7935 -0.4764 -0.9330 43819TIP3 H141520 8.535 8.935 21.890 1.9870 -1.7723 -2.0869 43819TIP3 H241521 8.521 8.988 21.748 -0.2991 0.0520 -1.2433 43820TIP3 OH241522 4.157 5.081 0.375 -0.3724 0.3442 0.5132 43820TIP3 H141523 4.205 5.065 0.294 0.7278 2.2877 0.7420 43820TIP3 H241524 4.070 5.110 0.346 -0.8711 -1.4325 0.0939 43821TIP3 OH241525 4.091 3.424 22.246 -0.2921 -0.2565 0.5283 43821TIP3 H141526 4.056 3.337 22.263 1.5010 -1.3594 -1.0961 43821TIP3 H241527 4.070 3.442 22.155 0.4315 0.4950 0.4934 43822TIP3 OH241528 4.452 6.284 0.568 0.2124 -0.1745 -0.2168 43822TIP3 H141529 4.365 6.316 0.543 -0.0599 0.2501 1.1551 43822TIP3 H241530 4.485 6.351 0.629 1.5029 -0.3323 -0.7094 43823TIP3 OH241531 0.181 3.548 2.821 -0.7199 0.6855 -0.2645 43823TIP3 H141532 0.268 3.583 2.839 -0.5109 -0.2319 0.6179 43823TIP3 H241533 0.164 3.571 2.730 -0.2517 2.3120 0.0409 43824TIP3 OH241534 6.507 1.879 21.626 -0.0646 -0.0155 0.2716 43824TIP3 H141535 6.507 1.789 21.660 0.4756 -0.4794 -0.9019 43824TIP3 H241536 6.534 1.933 21.701 -0.0276 -0.8634 0.8886 43825TIP3 OH241537 1.080 8.787 2.305 0.4000 -0.0426 -0.7313 43825TIP3 H141538 1.162 8.779 2.258 -0.4024 0.3534 -2.2510 43825TIP3 H241539 1.050 8.697 2.317 1.8201 -0.3158 1.3393 43826TIP3 OH241540 8.259 9.078 1.004 -0.0174 -0.7123 0.1619 43826TIP3 H141541 8.308 9.065 0.922 -0.1795 -2.7427 0.3151 43826TIP3 H241542 8.237 8.989 1.032 1.3113 -0.2083 3.2095 43827TIP3 OH241543 7.654 8.907 20.916 0.6661 -0.3487 0.1334 43827TIP3 H141544 7.607 8.898 20.834 1.5259 -0.3774 -0.3688 43827TIP3 H241545 7.599 8.863 20.981 -0.9822 1.3431 -0.0251 43828TIP3 OH241546 6.617 2.596 0.698 -0.7895 -0.4809 -0.3422 43828TIP3 H141547 6.692 2.572 0.752 -1.0909 0.5451 0.5678 43828TIP3 H241548 6.543 2.551 0.739 -1.0841 0.6266 0.3575 43829TIP3 OH241549 10.186 9.525 0.146 -0.3363 0.6006 -0.2527 43829TIP3 H141550 10.191 9.556 0.056 -0.2194 0.8388 -0.1643 43829TIP3 H241551 10.277 9.520 0.175 -0.3778 0.6030 -0.1211 43830TIP3 OH241552 9.649 10.158 22.095 0.0529 0.2481 -0.2795 43830TIP3 H141553 9.745 10.154 22.087 0.1280 -1.1950 0.8796 43830TIP3 H241554 9.617 10.132 22.009 0.6910 0.9722 -0.7528 43831TIP3 OH241555 4.641 9.693 21.703 -0.4405 0.0711 -0.2171 43831TIP3 H141556 4.591 9.630 21.650 -1.3310 -0.6340 1.4016 43831TIP3 H241557 4.705 9.729 21.642 -0.2229 -2.0374 -1.3442 43832TIP3 OH241558 8.692 7.041 0.687 -0.0081 -0.0446 -0.9841 43832TIP3 H141559 8.726 7.036 0.777 -2.7023 -0.7321 0.1081 43832TIP3 H241560 8.752 7.099 0.642 2.9024 -1.6480 0.5336 43833TIP3 OH241561 10.381 3.879 20.415 0.4684 0.3955 0.2035 43833TIP3 H141562 10.406 3.951 20.472 1.2954 -0.1864 0.5999 43833TIP3 H241563 10.308 3.913 20.363 1.0270 1.6055 0.1743 43834TIP3 OH241564 3.001 5.574 19.892 -0.3095 0.0973 -0.1341 43834TIP3 H141565 3.052 5.648 19.926 1.1668 -0.8607 -0.2143 43834TIP3 H241566 2.910 5.597 19.914 -0.0528 2.5126 -1.2159 43835TIP3 OH241567 7.644 4.409 2.774 -0.4045 -0.3317 -0.1338 43835TIP3 H141568 7.559 4.382 2.809 -0.8501 -0.2187 -1.1172 43835TIP3 H241569 7.634 4.502 2.757 0.2237 -0.1155 0.5924 43836TIP3 OH241570 6.796 0.355 19.342 0.2076 -0.2106 -0.0505 43836TIP3 H141571 6.734 0.325 19.276 0.4921 1.4888 -1.1705 43836TIP3 H241572 6.789 0.291 19.413 -1.8063 -0.8161 -0.7256 43837TIP3 OH241573 11.441 3.346 19.925 0.3752 0.0248 0.0244 43837TIP3 H141574 11.436 3.252 19.943 -2.2245 0.1555 0.4213 43837TIP3 H241575 11.412 3.355 19.834 -1.6936 0.5621 0.6823 43838TIP3 OH241576 9.840 2.876 0.330 -0.6050 -0.7491 -0.4011 43838TIP3 H141577 9.860 2.912 0.244 0.3695 -1.9759 -0.7080 43838TIP3 H241578 9.888 2.793 0.334 1.0273 0.1888 2.1051 43839TIP3 OH241579 2.310 4.468 20.096 -0.4498 -0.3533 0.0511 43839TIP3 H141580 2.403 4.456 20.114 0.1258 1.1571 -1.6129 43839TIP3 H241581 2.267 4.394 20.140 1.2654 0.0969 2.7280 43840TIP3 OH241582 6.799 0.012 1.842 0.2098 -0.2454 -0.1869 43840TIP3 H141583 6.873 0.070 1.863 0.0039 -0.3759 0.9874 43840TIP3 H241584 6.840 -0.073 1.824 0.3674 -0.3017 0.3975 43841TIP3 OH241585 2.554 8.633 21.902 0.2457 -0.5465 -0.2592 43841TIP3 H141586 2.599 8.555 21.933 0.5649 -0.0874 0.4528 43841TIP3 H241587 2.534 8.683 21.981 -0.0129 0.0592 -0.6986 43842TIP3 OH241588 2.345 9.983 3.800 0.0257 -0.7813 -0.6013 43842TIP3 H141589 2.410 9.936 3.747 0.3235 -0.2008 -0.7649 43842TIP3 H241590 2.309 10.049 3.740 1.0792 0.5474 0.1589 43843TIP3 OH241591 0.474 8.159 1.001 0.1884 0.4677 -0.1229 43843TIP3 H141592 0.454 8.175 1.094 -0.2689 -0.3513 -0.0772 43843TIP3 H241593 0.544 8.094 1.002 1.1330 1.4321 -0.3446 43844TIP3 OH241594 1.151 1.293 20.998 0.0678 -0.5371 -0.0315 43844TIP3 H141595 1.205 1.312 21.075 0.5581 -1.9444 -0.0081 43844TIP3 H241596 1.212 1.292 20.925 -0.4849 1.4200 -0.5923 43845TIP3 OH241597 9.451 2.619 21.017 0.2221 0.2043 -0.3965 43845TIP3 H141598 9.435 2.587 20.928 -0.4931 0.0296 -0.2055 43845TIP3 H241599 9.516 2.559 21.052 0.6830 0.4076 -0.8718 43846TIP3 OH241600 10.532 11.197 21.610 -0.1355 0.3097 -0.4167 43846TIP3 H141601 10.495 11.193 21.699 0.4280 0.7193 -0.1545 43846TIP3 H241602 10.477 11.260 21.564 0.4415 1.2123 0.0874 43847TIP3 OH241603 7.798 3.175 19.498 -0.1054 0.1777 0.2893 43847TIP3 H141604 7.862 3.114 19.536 0.3026 -0.7573 -1.7290 43847TIP3 H241605 7.719 3.162 19.550 0.7176 -0.1834 1.5149 43848TIP3 OH241606 7.955 7.455 19.767 -0.1015 0.5125 0.1545 43848TIP3 H141607 8.014 7.416 19.702 1.0878 0.6426 1.1320 43848TIP3 H241608 8.013 7.495 19.832 -1.2811 1.6139 0.5699 43849TIP3 OH241609 11.197 6.779 21.474 0.2104 0.2380 0.3453 43849TIP3 H141610 11.166 6.705 21.422 -0.8503 1.6374 -1.1056 43849TIP3 H241611 11.289 6.760 21.490 0.2217 -0.9041 -0.8895 43850TIP3 OH241612 10.964 10.585 19.930 -0.0500 0.2959 0.2142 43850TIP3 H141613 10.921 10.500 19.919 -1.0003 0.8716 -0.6062 43850TIP3 H241614 10.980 10.615 19.841 2.3390 -0.0145 0.4791 43851TIP3 OH241615 6.827 6.575 21.489 0.2778 0.5742 0.0715 43851TIP3 H141616 6.910 6.577 21.442 -0.7473 -0.0245 -1.8868 43851TIP3 H241617 6.852 6.568 21.582 2.3883 0.0174 -0.4822 43852TIP3 OH241618 7.829 0.218 3.257 0.1703 0.3604 0.5103 43852TIP3 H141619 7.798 0.234 3.168 0.4942 -0.4281 0.2455 43852TIP3 H241620 7.860 0.128 3.256 0.7599 0.5414 1.2575 43853TIP3 OH241621 7.323 1.427 19.158 -0.0824 0.1977 0.2722 43853TIP3 H141622 7.367 1.495 19.107 -0.6616 -0.6980 -1.4899 43853TIP3 H241623 7.255 1.474 19.207 -1.4137 0.7761 -1.9911 43854TIP3 OH241624 2.678 6.865 1.224 -0.2838 -0.1575 -0.7359 43854TIP3 H141625 2.597 6.815 1.232 -0.2606 -0.1322 -0.3558 43854TIP3 H241626 2.649 6.955 1.205 -0.3277 -0.2765 -1.2611 43855TIP3 OH241627 10.304 10.837 1.109 -0.2641 0.3217 -0.3447 43855TIP3 H141628 10.283 10.747 1.132 -0.9848 0.5825 0.0445 43855TIP3 H241629 10.260 10.851 1.025 0.9201 -0.0824 -1.0573 43856TIP3 OH241630 6.462 5.419 0.558 -0.1380 0.3381 0.0964 43856TIP3 H141631 6.451 5.332 0.598 2.4990 0.2707 0.8371 43856TIP3 H241632 6.462 5.402 0.464 -2.0501 -0.0856 0.1271 43857TIP3 OH241633 2.381 3.106 2.545 0.2051 -0.2736 -0.4034 43857TIP3 H141634 2.376 3.176 2.609 -2.0575 -1.4645 0.8371 43857TIP3 H241635 2.367 3.026 2.596 -1.1280 -1.3054 -2.2772 43858TIP3 OH241636 11.232 6.250 2.581 0.3515 0.2551 -0.3367 43858TIP3 H141637 11.247 6.196 2.659 -1.4434 -2.9523 -2.0110 43858TIP3 H241638 11.292 6.215 2.515 -0.4046 0.7255 -1.3046 43859TIP3 OH241639 0.584 4.372 2.961 0.1014 0.4542 0.5985 43859TIP3 H141640 0.567 4.308 3.030 -4.7776 3.4645 2.7511 43859TIP3 H241641 0.665 4.416 2.988 2.1644 -2.8792 0.3658 43860TIP3 OH241642 3.665 4.220 3.297 -0.0206 0.0695 -0.2058 43860TIP3 H141643 3.650 4.189 3.386 -0.9050 0.7850 -0.0982 43860TIP3 H241644 3.639 4.312 3.298 1.2034 0.4527 -0.8803 43861TIP3 OH241645 8.709 3.211 1.359 -0.3654 0.0553 1.2392 43861TIP3 H141646 8.621 3.175 1.355 -0.1986 -0.5383 -3.2908 43861TIP3 H241647 8.698 3.305 1.345 -0.3103 0.0131 0.9005 43862TIP3 OH241648 6.973 5.583 0.273 -0.1082 0.0151 0.3293 43862TIP3 H141649 6.938 5.661 0.229 0.3658 -0.3167 -0.6568 43862TIP3 H241650 6.895 5.532 0.297 -0.3887 0.4140 0.2777 43863TIP3 OH241651 7.169 11.249 0.330 -0.0488 -0.3186 -0.0034 43863TIP3 H141652 7.161 11.154 0.338 -2.6526 -0.1870 -0.0638 43863TIP3 H241653 7.162 11.265 0.236 0.5023 -0.0646 -0.0024 43864TIP3 OH241654 7.188 6.901 1.377 -0.6830 -0.3905 -0.0309 43864TIP3 H141655 7.147 6.888 1.292 -1.6843 0.0223 0.3810 43864TIP3 H241656 7.120 6.881 1.441 -1.1657 2.9155 0.6704 43865TIP3 OH241657 8.197 7.604 3.644 1.2355 -0.3015 0.1111 43865TIP3 H141658 8.206 7.538 3.712 1.0901 0.4889 0.9193 43865TIP3 H241659 8.167 7.556 3.567 -2.5352 -0.7556 1.6185 43866TIP3 OH241660 5.157 8.847 0.721 0.4198 -0.4922 0.0333 43866TIP3 H141661 5.194 8.928 0.687 -0.3309 -0.0583 0.2412 43866TIP3 H241662 5.140 8.865 0.814 -1.1863 -0.3602 -0.2629 43867TIP3 OH241663 2.710 8.183 18.747 -0.1146 -0.0700 0.2038 43867TIP3 H141664 2.625 8.206 18.707 0.4831 0.7164 -0.6527 43867TIP3 H241665 2.730 8.256 18.805 0.4602 0.2451 -0.3816 43868TIP3 OH241666 1.200 2.575 21.778 0.2161 0.2509 0.5655 43868TIP3 H141667 1.260 2.649 21.779 0.8224 -0.2001 -0.5691 43868TIP3 H241668 1.192 2.551 21.686 -1.1792 -0.1407 0.7611 43869TIP3 OH241669 4.805 11.402 20.595 0.2241 -0.6900 -0.6413 43869TIP3 H141670 4.796 11.365 20.507 -0.0273 0.0785 -0.9484 43869TIP3 H241671 4.832 11.492 20.580 1.1436 -0.8307 0.1017 43870TIP3 OH241672 9.627 1.295 1.891 -0.1004 0.1581 -0.0309 43870TIP3 H141673 9.712 1.256 1.871 0.3869 1.1021 0.1248 43870TIP3 H241674 9.611 1.270 1.982 -0.3420 -0.6240 -0.2779 43871TIP3 OH241675 9.787 9.885 21.948 0.2589 -0.1803 0.1940 43871TIP3 H141676 9.698 9.850 21.946 0.5158 -0.8670 0.7136 43871TIP3 H241677 9.792 9.940 21.870 -0.2291 -1.1077 -0.5096 43872TIP3 OH241678 9.627 9.935 18.965 0.3601 -0.0238 -0.0586 43872TIP3 H141679 9.532 9.939 18.978 0.0457 -2.1164 -1.3286 43872TIP3 H241680 9.639 9.931 18.871 1.6070 -1.4937 0.1209 43873TIP3 OH241681 7.540 8.615 21.728 0.0019 0.3266 -0.3565 43873TIP3 H141682 7.500 8.657 21.652 -1.6392 -3.2915 -1.7199 43873TIP3 H241683 7.477 8.630 21.799 0.8041 2.3969 -0.0012 43874TIP3 OH241684 8.214 0.903 0.647 -0.3771 0.3323 0.9273 43874TIP3 H141685 8.213 0.996 0.625 0.6640 0.6853 2.2240 43874TIP3 H241686 8.306 0.883 0.664 -0.7156 -0.6748 1.7185 43875TIP3 OH241687 2.337 0.925 20.161 -0.4511 0.3402 0.1638 43875TIP3 H141688 2.393 1.002 20.149 0.5599 -0.4113 -0.0670 43875TIP3 H241689 2.291 0.941 20.243 0.1770 0.9306 0.4058 43876TIP3 OH241690 5.405 7.795 1.526 0.0109 -0.2924 -0.3460 43876TIP3 H141691 5.336 7.732 1.544 -1.4524 1.3558 0.1919 43876TIP3 H241692 5.463 7.751 1.464 -0.5463 -2.3745 0.5369 43877TIP3 OH241693 3.219 10.272 2.245 0.3105 -0.2737 -0.4398 43877TIP3 H141694 3.172 10.291 2.164 0.2681 -0.1760 -0.3917 43877TIP3 H241695 3.153 10.280 2.314 0.3709 -0.2507 -0.3846 43878TIP3 OH241696 7.653 2.315 2.248 -0.0369 -0.1278 -0.5577 43878TIP3 H141697 7.659 2.409 2.231 2.4862 0.2619 1.8358 43878TIP3 H241698 7.574 2.304 2.301 0.2410 0.8008 0.0513 43879TIP3 OH241699 10.101 2.351 19.035 -0.0112 -0.4614 -0.4984 43879TIP3 H141700 10.154 2.392 18.967 0.2264 1.2745 0.6918 43879TIP3 H241701 10.145 2.373 19.117 -1.0311 -1.3880 0.3318 43880TIP3 OH241702 7.041 7.210 3.356 0.3865 0.2957 -0.6792 43880TIP3 H141703 7.119 7.165 3.390 0.8244 0.8416 -0.9590 43880TIP3 H241704 7.030 7.176 3.268 -0.8937 -1.3042 0.0421 43881TIP3 OH241705 0.933 7.880 19.425 -0.4895 0.1923 -0.1787 43881TIP3 H141706 0.972 7.793 19.440 0.5632 0.3581 -1.7039 43881TIP3 H241707 0.999 7.941 19.457 -0.2023 0.4489 -1.2246 43882TIP3 OH241708 2.232 5.766 1.676 0.1352 -0.2352 -0.2278 43882TIP3 H141709 2.297 5.816 1.627 0.3208 -0.5840 -0.3360 43882TIP3 H241710 2.160 5.754 1.614 -0.8264 1.6899 0.4224 43883TIP3 OH241711 9.160 5.349 21.864 -0.6231 -0.0137 -0.1231 43883TIP3 H141712 9.100 5.333 21.792 0.9553 0.8698 -1.7091 43883TIP3 H241713 9.234 5.291 21.847 0.3093 1.0770 0.0938 43884TIP3 OH241714 4.631 2.107 0.688 0.2861 0.6774 0.0954 43884TIP3 H141715 4.641 2.167 0.762 0.9380 0.1310 0.4568 43884TIP3 H241716 4.545 2.128 0.652 0.5562 1.9360 0.1184 43885TIP3 OH241717 4.623 0.913 1.564 0.7014 0.3576 0.2744 43885TIP3 H141718 4.559 0.979 1.590 0.8249 1.2183 -1.4532 43885TIP3 H241719 4.635 0.927 1.470 -1.0848 -3.7092 -0.7627 43886TIP3 OH241720 11.444 1.352 19.179 0.2641 -0.0735 0.1444 43886TIP3 H141721 11.409 1.263 19.172 -1.3951 0.6497 -1.7286 43886TIP3 H241722 11.452 1.382 19.089 0.3196 1.8526 0.7425 43887TIP3 OH241723 8.017 0.044 20.330 0.1705 -0.5968 -0.6327 43887TIP3 H141724 7.987 0.003 20.249 0.4749 0.0553 -1.0837 43887TIP3 H241725 7.941 0.093 20.362 -0.8292 -2.9491 0.9210 43888TIP3 OH241726 6.251 0.838 0.055 0.1850 0.0990 0.0694 43888TIP3 H141727 6.164 0.811 0.084 -0.0176 0.7481 0.0810 43888TIP3 H241728 6.266 0.922 0.099 0.9392 -0.1479 0.2915 43889TIP3 OH241729 9.751 3.190 21.238 0.0929 0.4109 -0.4394 43889TIP3 H141730 9.660 3.163 21.253 0.1053 1.1497 1.1367 43889TIP3 H241731 9.803 3.121 21.279 0.1997 0.7627 0.0251 43890TIP3 OH241732 11.138 1.017 3.843 0.5198 0.5485 0.1780 43890TIP3 H141733 11.204 1.046 3.906 -0.4917 -1.7067 2.4656 43890TIP3 H241734 11.081 1.092 3.830 1.4435 1.4213 1.0191 43891TIP3 OH241735 5.748 4.496 1.720 0.3638 0.4042 0.5782 43891TIP3 H141736 5.774 4.409 1.692 -1.4825 -0.0113 0.0487 43891TIP3 H241737 5.708 4.483 1.806 -1.0155 0.5076 -0.0191 43892TIP3 OH241738 5.469 4.694 0.432 -0.0390 -0.5353 -0.1426 43892TIP3 H141739 5.470 4.707 0.527 -0.2522 -1.7834 0.0501 43892TIP3 H241740 5.506 4.774 0.396 -1.1079 0.4860 0.9298 43893TIP3 OH241741 5.230 2.452 19.128 -0.2770 -0.2665 0.6825 43893TIP3 H141742 5.149 2.426 19.084 -0.9232 -0.8461 2.1549 43893TIP3 H241743 5.299 2.420 19.071 -1.0592 0.2894 -0.6399 43894TIP3 OH241744 5.403 3.538 2.096 -0.2522 -0.2707 0.0520 43894TIP3 H141745 5.361 3.574 2.018 0.0433 -1.5780 -0.7567 43894TIP3 H241746 5.478 3.489 2.062 -0.1805 -0.9603 1.1431 43895TIP3 OH241747 0.690 2.598 20.290 -0.0059 0.3697 0.3084 43895TIP3 H141748 0.736 2.535 20.234 0.1189 2.4298 -2.1102 43895TIP3 H241749 0.599 2.569 20.288 0.0921 0.0735 -0.5490 43896TIP3 OH241750 1.808 9.155 1.493 0.1371 0.1415 0.0129 43896TIP3 H141751 1.787 9.218 1.424 -0.0827 0.5452 0.4477 43896TIP3 H241752 1.791 9.202 1.575 1.5140 0.0670 0.3664 43897TIP3 OH241753 7.189 2.642 0.200 0.1312 0.5575 0.2842 43897TIP3 H141754 7.142 2.568 0.240 -1.8172 -0.2864 -3.1434 43897TIP3 H241755 7.131 2.717 0.215 -0.3439 0.3416 -0.3794 43898TIP3 OH241756 5.178 4.381 1.904 -0.4822 -0.2986 -0.5784 43898TIP3 H141757 5.244 4.331 1.856 0.7460 1.1194 -0.4430 43898TIP3 H241758 5.217 4.468 1.915 -2.2642 0.5026 -0.2364 43899TIP3 OH241759 4.694 9.019 22.082 0.1579 0.0629 -0.3377 43899TIP3 H141760 4.743 8.939 22.063 -0.8209 -0.6582 0.0335 43899TIP3 H241761 4.622 9.018 22.018 -1.7302 -1.0977 1.6465 43900TIP3 OH241762 10.195 9.348 0.557 -0.1131 -0.1467 0.0973 43900TIP3 H141763 10.288 9.325 0.568 -0.1429 -0.4325 -0.2374 43900TIP3 H241764 10.151 9.302 0.628 -0.0857 -0.6000 -0.1703 43901TIP3 OH241765 8.552 11.201 20.903 0.1771 -0.0627 0.6571 43901TIP3 H141766 8.640 11.234 20.920 -0.0127 0.3077 0.9219 43901TIP3 H241767 8.566 11.115 20.863 0.8056 1.6019 -3.1400 43902TIP3 OH241768 8.756 10.975 1.644 0.0494 0.3860 0.4238 43902TIP3 H141769 8.754 10.891 1.598 -0.7205 0.8460 -0.4087 43902TIP3 H241770 8.735 10.953 1.735 0.7738 -0.4322 0.4057 43903TIP3 OH241771 2.520 7.207 0.046 -0.3335 -0.3168 0.2711 43903TIP3 H141772 2.541 7.280 -0.013 -1.7482 1.6036 1.9954 43903TIP3 H241773 2.583 7.139 0.022 1.1474 1.4767 -1.3742 43904TIP3 OH241774 0.732 6.557 21.174 0.5750 -0.1745 -0.2611 43904TIP3 H141775 0.639 6.580 21.174 0.4894 -0.1623 -2.9263 43904TIP3 H241776 0.741 6.492 21.243 -2.0357 -2.2692 -1.7162 43905TIP3 OH241777 6.447 3.779 0.417 0.0095 -0.6188 0.2911 43905TIP3 H141778 6.497 3.857 0.392 -0.7479 -0.3144 -0.3034 43905TIP3 H241779 6.507 3.729 0.473 -0.7193 2.2043 4.0080 43906TIP3 OH241780 2.750 2.676 0.306 0.3786 -0.5321 -0.5600 43906TIP3 H141781 2.741 2.671 0.210 -1.8089 1.4601 -0.5453 43906TIP3 H241782 2.663 2.702 0.336 1.5103 0.6956 1.8355 43907TIP3 OH241783 5.087 8.409 22.389 0.2744 -0.2983 -0.4736 43907TIP3 H141784 5.171 8.453 22.375 0.9734 -0.3072 2.7408 43907TIP3 H241785 5.108 8.316 22.385 0.4835 -0.3009 0.4131 43908TIP3 OH241786 0.378 11.376 0.424 0.3197 0.4369 -0.2318 43908TIP3 H141787 0.452 11.365 0.364 1.0415 -0.6988 0.8189 43908TIP3 H241788 0.338 11.289 0.429 -0.3898 0.7679 0.1077 43909TIP3 OH241789 5.190 3.023 21.795 -0.1213 -0.1831 0.4382 43909TIP3 H141790 5.130 3.080 21.843 -1.2857 0.8986 -2.0908 43909TIP3 H241791 5.159 2.935 21.813 -0.3696 0.1636 1.8120 43910TIP3 OH241792 10.351 7.089 2.954 0.0313 0.5696 0.7947 43910TIP3 H141793 10.292 7.164 2.953 0.7918 1.1813 0.3858 43910TIP3 H241794 10.395 7.092 2.869 1.0102 0.4386 1.2813 43911TIP3 OH241795 7.962 6.543 2.196 0.1429 0.3851 0.0689 43911TIP3 H141796 8.053 6.569 2.187 0.8549 -1.8016 0.2377 43911TIP3 H241797 7.920 6.571 2.115 1.1401 0.7847 -0.3206 43912TIP3 OH241798 7.590 10.147 22.499 0.1728 -0.5075 -0.1494 43912TIP3 H141799 7.552 10.092 22.431 0.6381 0.1795 -0.9740 43912TIP3 H241800 7.641 10.212 22.452 -0.0919 0.4285 0.8295 43913TIP3 OH241801 6.666 4.307 21.048 -0.3724 -0.6665 -0.0263 43913TIP3 H141802 6.713 4.261 21.118 -1.0796 -0.4091 0.6316 43913TIP3 H241803 6.734 4.329 20.984 0.4838 0.0712 1.0872 43914TIP3 OH241804 6.184 11.262 18.530 -0.1772 -0.2192 -0.2748 43914TIP3 H141805 6.152 11.214 18.454 0.2501 1.1154 -1.3306 43914TIP3 H241806 6.144 11.348 18.523 2.0823 0.8872 -0.6069 43915TIP3 OH241807 7.708 3.385 1.467 0.0964 -0.2370 -0.1566 43915TIP3 H141808 7.763 3.412 1.393 -0.4244 0.9032 -0.1585 43915TIP3 H241809 7.640 3.330 1.427 0.0607 0.0283 -0.4674 43916TIP3 OH241810 2.442 1.600 3.720 0.3270 0.2816 -0.2869 43916TIP3 H141811 2.384 1.543 3.669 1.3707 0.8760 -2.2443 43916TIP3 H241812 2.505 1.541 3.760 -0.6977 -0.2266 0.6280 43917TIP3 OH241813 10.309 4.022 22.337 0.7373 0.8515 -0.0028 43917TIP3 H141814 10.375 3.954 22.324 -0.2137 -0.1413 0.1940 43917TIP3 H241815 10.273 4.037 22.249 1.6584 1.8789 -0.2278 43918TIP3 OH241816 4.864 2.865 20.376 -0.4510 0.6988 0.3231 43918TIP3 H141817 4.850 2.959 20.375 0.4773 0.9224 2.7424 43918TIP3 H241818 4.935 2.851 20.313 -1.8771 1.2923 -1.5185 43919TIP3 OH241819 4.526 0.061 21.676 0.2996 0.1352 0.4743 43919TIP3 H141820 4.452 0.001 21.679 1.1480 -0.9205 2.7339 43919TIP3 H241821 4.603 0.003 21.672 1.1255 1.1677 -3.9634 43920TIP3 OH241822 8.890 8.307 3.602 0.1602 0.1767 -0.9384 43920TIP3 H141823 8.979 8.282 3.626 -0.2563 -1.5686 -1.0536 43920TIP3 H241824 8.840 8.226 3.609 -1.9852 1.5631 1.5224 43921TIP3 OH241825 6.349 7.361 2.226 -0.0086 -0.1373 0.3678 43921TIP3 H141826 6.432 7.396 2.259 0.0646 -0.7837 0.8849 43921TIP3 H241827 6.351 7.378 2.132 -0.8742 3.1705 0.7979 43922TIP3 OH241828 8.212 1.975 21.493 0.0691 0.0406 0.4973 43922TIP3 H141829 8.248 1.986 21.405 1.0465 1.1136 1.0098 43922TIP3 H241830 8.211 1.880 21.507 1.1696 -0.0907 -0.1731 43923TIP3 OH241831 8.152 1.663 3.110 0.3936 -0.1708 -0.0997 43923TIP3 H141832 8.141 1.701 3.197 -0.2686 1.0634 -0.6852 43923TIP3 H241833 8.181 1.573 3.126 -0.0738 -0.0854 1.3854 43924TIP3 OH241834 8.314 1.161 2.062 -0.0112 -0.7720 0.2015 43924TIP3 H141835 8.392 1.105 2.058 2.4801 2.4648 -0.2493 43924TIP3 H241836 8.324 1.222 1.990 -1.3321 1.7537 2.0202 43925TIP3 OH241837 8.266 8.603 18.741 0.2941 -0.0014 -0.3048 43925TIP3 H141838 8.339 8.577 18.797 0.6291 -0.2076 -0.8319 43925TIP3 H241839 8.296 8.585 18.652 -0.7651 -1.0732 -0.4850 43926TIP3 OH241840 3.658 9.996 19.328 -0.0725 0.0280 -0.0315 43926TIP3 H141841 3.732 9.944 19.358 0.1404 0.8564 0.9173 43926TIP3 H241842 3.586 9.933 19.318 -0.2335 -0.2628 2.4870 43927TIP3 OH241843 0.279 10.150 0.182 -0.2787 0.0596 0.2736 43927TIP3 H141844 0.342 10.192 0.241 -1.1668 -1.0142 2.0747 43927TIP3 H241845 0.325 10.072 0.151 -0.7463 -0.8457 1.7643 43928TIP3 OH241846 0.356 9.591 3.131 0.8058 0.1763 -0.1481 43928TIP3 H141847 0.426 9.651 3.106 -0.1772 1.0314 -0.9808 43928TIP3 H241848 0.312 9.570 3.048 -0.9452 1.0046 0.5089 43929TIP3 OH241849 8.164 7.345 19.597 0.3233 -0.1420 -0.5433 43929TIP3 H141850 8.200 7.260 19.571 -0.2381 -0.4018 -0.4929 43929TIP3 H241851 8.218 7.409 19.552 1.5040 -0.4853 0.3446 43930TIP3 OH241852 1.982 7.666 19.241 0.1381 -0.2578 0.2167 43930TIP3 H141853 1.910 7.705 19.291 2.4957 3.2577 1.2064 43930TIP3 H241854 1.970 7.698 19.152 1.2901 1.8808 0.7441 43931TIP3 OH241855 8.621 8.960 21.060 -0.2960 0.6614 0.1954 43931TIP3 H141856 8.678 8.966 21.137 -0.1324 -0.2691 0.1614 43931TIP3 H241857 8.654 8.884 21.012 -1.6015 0.0712 0.2006 43932TIP3 OH241858 10.102 3.531 2.265 0.6091 -0.3688 -0.2172 43932TIP3 H141859 10.009 3.508 2.270 0.1924 1.5238 2.4331 43932TIP3 H241860 10.138 3.505 2.350 2.7806 -1.8331 -1.4782 43933TIP3 OH241861 3.641 9.696 20.501 0.1058 0.0762 0.0963 43933TIP3 H141862 3.629 9.691 20.406 -2.7237 -3.9874 0.4059 43933TIP3 H241863 3.585 9.768 20.528 -1.4997 -0.6177 -1.1676 43934TIP3 OH241864 5.785 10.470 0.593 0.3895 0.2489 -0.0188 43934TIP3 H141865 5.851 10.529 0.631 1.2177 -0.9645 0.4704 43934TIP3 H241866 5.801 10.475 0.499 -0.6986 2.1139 -0.1745 43935TIP3 OH241867 4.387 1.802 22.219 -0.1844 -0.4878 -0.0716 43935TIP3 H141868 4.330 1.849 22.280 -0.0982 0.7887 -0.9262 43935TIP3 H241869 4.367 1.710 22.233 -1.6413 -0.1200 0.4357 43936TIP3 OH241870 8.841 3.419 19.835 0.2269 0.2268 0.3783 43936TIP3 H141871 8.936 3.426 19.823 0.3003 0.0074 0.7986 43936TIP3 H241872 8.804 3.481 19.772 0.5718 -0.9676 -1.0493 43937TIP3 OH241873 3.356 1.159 1.315 0.1939 0.1342 -0.5166 43937TIP3 H141874 3.388 1.068 1.322 0.3760 0.1217 -1.3554 43937TIP3 H241875 3.436 1.212 1.320 -0.0902 0.4327 2.4298 43938TIP3 OH241876 5.671 9.406 2.900 0.7090 0.3305 -0.3080 43938TIP3 H141877 5.659 9.364 2.985 0.5813 2.8580 1.0403 43938TIP3 H241878 5.764 9.430 2.898 0.6086 0.7086 -0.6615 43939TIP3 OH241879 4.653 6.616 2.850 0.4639 -0.7198 0.2133 43939TIP3 H141880 4.689 6.529 2.867 1.2786 -0.6030 -0.8274 43939TIP3 H241881 4.582 6.601 2.788 0.6922 -0.6340 -0.0713 43940TIP3 OH241882 3.580 9.645 22.096 -0.2022 -0.0618 -0.0391 43940TIP3 H141883 3.543 9.707 22.159 0.8809 0.7050 -0.1123 43940TIP3 H241884 3.626 9.580 22.149 -3.1515 -2.1692 0.1730 43941TIP3 OH241885 6.725 2.555 20.435 -0.1004 0.9013 0.0545 43941TIP3 H141886 6.787 2.559 20.508 -1.1809 -0.0576 1.0648 43941TIP3 H241887 6.780 2.538 20.358 0.7752 -1.9840 1.1949 43942TIP3 OH241888 8.983 6.961 0.107 0.0561 0.2014 0.3178 43942TIP3 H141889 9.001 7.055 0.110 -2.0981 0.6653 0.8578 43942TIP3 H241890 8.947 6.941 0.193 0.3037 -1.0919 0.1412 43943TIP3 OH241891 11.431 0.264 20.651 0.7556 -0.1255 -0.0734 43943TIP3 H141892 11.520 0.279 20.620 0.6485 -0.3615 -0.4986 43943TIP3 H241893 11.427 0.170 20.668 0.0447 -0.4526 -1.8178 43944TIP3 OH241894 6.786 1.818 1.206 0.7228 0.0144 0.2038 43944TIP3 H141895 6.855 1.882 1.194 0.2363 0.3195 -1.1473 43944TIP3 H241896 6.826 1.749 1.259 2.1079 0.1244 -0.6524 43945TIP3 OH241897 6.087 2.791 20.639 0.1486 -0.2594 0.0822 43945TIP3 H141898 6.060 2.702 20.663 0.1450 0.0606 1.3329 43945TIP3 H241899 6.156 2.813 20.701 1.6774 -0.1664 -1.5796 43946TIP3 OH241900 6.049 6.776 20.943 0.1718 -0.1429 0.3623 43946TIP3 H141901 6.102 6.772 21.022 2.1252 0.8670 -0.8293 43946TIP3 H241902 6.031 6.684 20.922 1.7471 -0.5347 0.6185 43947TIP3 OH241903 1.154 5.576 19.357 0.6358 -0.8782 0.7436 43947TIP3 H141904 1.170 5.631 19.435 -0.6593 -0.7748 0.9705 43947TIP3 H241905 1.163 5.637 19.283 0.5689 -0.6716 0.9019 43948TIP3 OH241906 0.091 2.672 21.759 0.2193 -0.0435 -0.2604 43948TIP3 H141907 0.081 2.647 21.668 0.8678 0.4954 -0.4893 43948TIP3 H241908 0.183 2.655 21.779 -0.2153 -1.4941 0.7209 43949TIP3 OH241909 5.273 4.044 18.822 0.5531 0.3549 0.0829 43949TIP3 H141910 5.261 3.950 18.810 1.8691 0.3950 -2.4593 43949TIP3 H241911 5.362 4.052 18.857 0.1848 0.6479 0.9675 43950TIP3 OH241912 4.839 7.236 1.102 0.3029 -0.2647 0.1323 43950TIP3 H141913 4.802 7.310 1.151 0.2555 0.2026 -0.5956 43950TIP3 H241914 4.933 7.240 1.120 0.3920 0.3848 -0.4304 43951TIP3 OH241915 0.112 8.788 19.515 -0.4997 0.2354 0.3096 43951TIP3 H141916 0.103 8.809 19.422 1.5017 -0.2007 -0.0294 43951TIP3 H241917 0.206 8.796 19.533 -0.6760 -0.8790 2.0053 43952TIP3 OH241918 11.577 5.056 20.780 -0.4451 0.2562 -1.1215 43952TIP3 H141919 11.495 5.103 20.764 -0.2807 1.7436 1.7018 43952TIP3 H241920 11.645 5.121 20.763 -0.1255 0.4970 0.7869 43953TIP3 OH241921 9.050 3.947 9.040 -0.4616 0.0287 0.5041 43953TIP3 H141922 8.996 3.960 9.119 -0.7680 -0.1353 0.3226 43953TIP3 H241923 9.090 4.033 9.024 -3.3279 1.1777 -1.3296 43954TIP3 OH241924 11.000 6.311 1.339 -0.2980 -0.0421 0.3463 43954TIP3 H141925 11.025 6.227 1.376 1.0332 0.4039 0.5154 43954TIP3 H241926 10.919 6.335 1.384 1.4730 0.6965 3.3498 43955TIP3 OH241927 3.198 0.459 20.624 -0.3357 0.1448 -0.2476 43955TIP3 H141928 3.118 0.410 20.643 -0.5491 0.4825 -0.2554 43955TIP3 H241929 3.168 0.549 20.612 -0.0486 0.1444 -0.9931 43956TIP3 OH241930 2.683 3.428 1.223 0.1569 0.3391 0.2569 43956TIP3 H141931 2.598 3.429 1.177 -0.1870 -1.7699 0.7145 43956TIP3 H241932 2.740 3.376 1.167 1.1604 1.6631 0.0027 43957TIP3 OH241933 2.433 9.596 22.240 0.2981 0.1165 -0.2925 43957TIP3 H141934 2.366 9.556 22.296 0.7903 0.2759 0.4177 43957TIP3 H241935 2.403 9.577 22.151 0.9437 -2.6083 -0.0189 43958TIP3 OH241936 6.300 10.438 22.491 -0.5784 -0.5197 0.4208 43958TIP3 H141937 6.257 10.359 22.522 -0.0796 -0.7985 0.4155 43958TIP3 H241938 6.372 10.406 22.437 -0.7873 -0.0528 -0.1425 43959TIP3 OH241939 10.673 2.396 8.582 -0.0050 0.6168 0.2308 43959TIP3 H141940 10.661 2.490 8.571 -0.8802 0.5837 0.8464 43959TIP3 H241941 10.588 2.364 8.612 -0.0449 -0.5438 -1.0297 43960TIP3 OH241942 0.733 3.387 22.371 -0.2984 -0.5342 0.0828 43960TIP3 H141943 0.761 3.302 22.335 -3.4848 -1.5397 -0.3508 43960TIP3 H241944 0.716 3.369 22.463 -0.4608 -0.2092 0.1164 43961TIP3 OH241945 11.086 8.744 21.179 -0.0929 0.0631 -0.0450 43961TIP3 H141946 11.016 8.749 21.114 -0.5895 -0.1549 0.4696 43961TIP3 H241947 11.155 8.802 21.145 -0.6809 0.5871 -0.3555 43962TIP3 OH241948 5.710 10.523 18.940 0.6977 0.0328 -0.7359 43962TIP3 H141949 5.641 10.555 18.883 -1.7416 -1.6443 1.0589 43962TIP3 H241950 5.762 10.464 18.885 -1.3466 -1.2639 -1.3951 43963TIP3 OH241951 3.191 2.186 19.131 -0.4831 -0.6842 0.4065 43963TIP3 H141952 3.183 2.104 19.083 -2.1132 -0.8579 0.9038 43963TIP3 H241953 3.250 2.240 19.078 0.4151 -2.0786 -0.0437 43964TIP3 OH241954 8.062 3.928 18.772 0.4735 0.1703 -0.7478 43964TIP3 H141955 8.148 3.885 18.766 0.1138 -0.7192 0.2307 43964TIP3 H241956 8.023 3.915 18.685 1.5952 1.2302 -1.4491 43965TIP3 OH241957 8.107 5.011 1.854 0.2380 -0.6181 -0.2612 43965TIP3 H141958 8.014 5.028 1.842 0.0730 -0.5852 1.0100 43965TIP3 H241959 8.143 5.013 1.765 -0.9945 -0.8119 -0.7789 43966TIP3 OH241960 3.432 0.590 21.445 0.5195 0.2270 -0.5024 43966TIP3 H141961 3.413 0.642 21.367 -1.3756 0.3187 -0.0279 43966TIP3 H241962 3.493 0.523 21.415 -0.2541 0.1978 -2.0899 43967TIP3 OH241963 3.112 5.881 2.223 -0.2765 0.6938 0.2708 43967TIP3 H141964 3.088 5.809 2.165 -1.2869 0.9287 0.3853 43967TIP3 H241965 3.063 5.956 2.190 1.6875 1.6742 -0.6168 43968TIP3 OH241966 10.400 7.483 19.057 -0.4088 0.5986 0.7431 43968TIP3 H141967 10.475 7.426 19.040 -2.2208 -1.9890 0.9082 43968TIP3 H241968 10.360 7.497 18.970 -1.3049 -0.3950 0.9759 43969TIP3 OH241969 6.315 2.009 14.204 0.0033 0.3655 -0.4806 43969TIP3 H141970 6.237 1.960 14.229 0.4498 1.1576 2.8966 43969TIP3 H241971 6.384 1.943 14.198 0.0294 0.1917 1.3008 43970TIP3 OH241972 7.384 4.972 19.103 0.1436 0.1762 0.0229 43970TIP3 H141973 7.312 5.027 19.072 -0.2033 -0.7325 -0.8198 43970TIP3 H241974 7.443 4.964 19.028 -0.4846 -1.6785 -0.3160 43971TIP3 OH241975 1.483 3.317 18.720 -0.1352 0.0461 0.2032 43971TIP3 H141976 1.579 3.323 18.714 -0.1756 0.1975 -0.3822 43971TIP3 H241977 1.452 3.379 18.654 -0.6341 -0.7978 -0.3624 43972TIP3 OH241978 6.331 3.270 20.743 -0.5947 -0.7049 0.1695 43972TIP3 H141979 6.344 3.350 20.795 0.4989 -0.8214 0.0997 43972TIP3 H241980 6.265 3.220 20.791 2.2633 -2.0991 3.0308 43973TIP3 OH241981 6.943 5.076 2.223 0.2900 0.1519 -0.4231 43973TIP3 H141982 6.981 5.136 2.287 -1.2372 0.7362 -0.0093 43973TIP3 H241983 6.887 5.131 2.168 0.8725 -0.4916 -1.7088 43974TIP3 OH241984 2.807 3.433 1.507 -0.6523 0.2497 0.3172 43974TIP3 H141985 2.762 3.423 1.423 -1.7550 -0.0847 0.9439 43974TIP3 H241986 2.751 3.391 1.571 -0.6876 1.9780 1.5123 43975TIP3 OH241987 0.695 5.448 21.860 -0.6757 0.8508 -0.1072 43975TIP3 H141988 0.670 5.437 21.952 -2.0581 -1.3807 -0.6674 43975TIP3 H241989 0.679 5.540 21.842 -0.5595 1.3076 1.8279 43976TIP3 OH241990 11.256 10.123 2.605 0.2038 0.0444 -0.0247 43976TIP3 H141991 11.190 10.122 2.675 -0.5887 -0.1857 -0.7494 43976TIP3 H241992 11.224 10.058 2.542 1.4748 -0.5447 -0.0909 43977TIP3 OH241993 7.077 7.162 21.872 0.2486 -0.3887 0.2793 43977TIP3 H141994 7.113 7.245 21.904 1.1181 -0.6250 -0.0452 43977TIP3 H241995 6.987 7.182 21.847 0.7195 0.6743 -0.6212 43978TIP3 OH241996 2.400 6.616 20.098 0.3627 0.0568 0.2524 43978TIP3 H141997 2.427 6.694 20.049 -0.5060 -0.0353 -0.4016 43978TIP3 H241998 2.324 6.584 20.051 1.4224 -1.9102 -0.2255 43979TIP3 OH241999 3.981 6.430 0.683 0.0023 0.7185 -0.1582 43979TIP3 H142000 3.896 6.393 0.661 -0.1525 1.2247 -0.4367 43979TIP3 H242001 3.961 6.512 0.727 0.3431 1.1067 -0.7108 43980TIP3 OH242002 2.954 4.500 20.754 0.6702 -0.5510 -0.6477 43980TIP3 H142003 2.940 4.467 20.665 -1.8220 -1.0422 -0.1487 43980TIP3 H242004 2.920 4.589 20.752 2.3374 0.1054 -0.6237 43981TIP3 OH242005 10.854 2.804 19.227 0.2397 0.1432 -0.2657 43981TIP3 H142006 10.815 2.812 19.140 -0.8190 0.6499 0.2471 43981TIP3 H242007 10.834 2.887 19.271 -1.3011 -0.9673 1.2734 43982TIP3 OH242008 3.783 6.389 0.096 -0.1379 0.0951 -0.0123 43982TIP3 H142009 3.733 6.337 0.159 -1.1560 2.6355 1.4243 43982TIP3 H242010 3.874 6.380 0.124 -0.5316 0.7854 1.5495 43983TIP3 OH242011 9.028 3.813 21.919 0.0177 -0.0333 -0.1700 43983TIP3 H142012 9.102 3.772 21.965 1.4147 2.0504 -0.4192 43983TIP3 H242013 9.047 3.800 21.826 -0.8212 -0.9362 -0.2264 43984TIP3 OH242014 3.507 5.984 1.175 -0.3580 -0.6528 -0.1247 43984TIP3 H142015 3.416 5.982 1.146 -0.4586 0.3636 0.0938 43984TIP3 H242016 3.528 5.893 1.195 -1.1706 -0.9648 -0.6472 43985TIP3 OH242017 3.304 2.110 0.695 -0.1071 0.0431 0.0535 43985TIP3 H142018 3.316 2.064 0.778 2.9739 2.9641 1.4703 43985TIP3 H242019 3.210 2.126 0.690 -0.4428 -0.4375 2.9338 43986TIP3 OH242020 5.205 11.033 1.494 -0.2557 0.1694 -0.3723 43986TIP3 H142021 5.170 10.974 1.427 -1.0144 -0.2269 0.3458 43986TIP3 H242022 5.159 11.115 1.479 -0.8089 -0.0675 -0.0445 43987TIP3 OH242023 4.759 8.642 2.007 -0.6443 -0.5738 0.4983 43987TIP3 H142024 4.813 8.685 1.942 -1.0260 0.1852 0.6729 43987TIP3 H242025 4.672 8.682 1.997 -0.8264 -0.7871 1.1449 43988TIP3 OH242026 11.025 3.233 22.069 0.0753 0.4604 0.4771 43988TIP3 H142027 11.112 3.201 22.046 -0.4004 -0.4488 -0.1261 43988TIP3 H242028 11.031 3.329 22.061 0.7429 0.3456 -0.5740 43989TIP3 OH242029 7.934 4.688 21.265 -0.2325 0.2856 -0.2548 43989TIP3 H142030 8.012 4.646 21.227 -0.9255 -0.3653 -1.0008 43989TIP3 H242031 7.882 4.615 21.298 -0.6592 0.7008 -0.0108 43990TIP3 OH242032 4.678 3.264 18.994 -0.3020 -0.3120 0.7270 43990TIP3 H142033 4.717 3.346 19.024 -1.7145 1.0661 -0.9609 43990TIP3 H242034 4.584 3.282 18.990 -0.4746 -1.3715 -1.4842 43991TIP3 OH242035 1.699 0.859 2.708 -0.8403 0.0200 -0.2815 43991TIP3 H142036 1.658 0.943 2.729 -0.8741 0.6429 -2.5241 43991TIP3 H242037 1.684 0.848 2.614 0.8739 -1.5554 -0.4294 43992TIP3 OH242038 7.604 1.162 2.322 0.3663 0.2888 -0.0260 43992TIP3 H142039 7.600 1.241 2.268 -0.6146 1.8668 2.2012 43992TIP3 H242040 7.516 1.154 2.359 1.2401 -0.1541 2.0817 43993TIP3 OH242041 9.277 10.143 19.820 0.2691 0.1404 -0.3878 43993TIP3 H142042 9.233 10.115 19.900 0.2012 -2.1431 -1.1588 43993TIP3 H242043 9.283 10.064 19.767 1.2866 1.3654 -2.1990 43994TIP3 OH242044 4.806 8.756 0.916 0.8872 0.1460 -0.1409 43994TIP3 H142045 4.766 8.669 0.922 1.1633 0.0353 0.1343 43994TIP3 H242046 4.822 8.769 0.823 0.7883 -0.0711 -0.1895 43995TIP3 OH242047 3.329 4.271 20.705 -0.2322 0.2210 -0.1298 43995TIP3 H142048 3.328 4.367 20.708 0.5342 0.2399 -0.2006 43995TIP3 H242049 3.293 4.250 20.619 2.1047 0.5503 -1.2521 43996TIP3 OH242050 4.857 6.967 2.436 0.3462 0.5401 -0.0398 43996TIP3 H142051 4.815 7.038 2.387 0.9146 0.2901 -0.9126 43996TIP3 H242052 4.785 6.910 2.462 -0.0167 0.9298 -0.1737 43997TIP3 OH242053 1.750 3.023 1.918 0.0907 0.1388 0.5054 43997TIP3 H142054 1.775 3.024 1.825 -0.5365 1.6204 0.3196 43997TIP3 H242055 1.663 2.983 1.918 0.0684 0.1863 0.4398 43998TIP3 OH242056 5.513 0.083 20.702 -0.0591 0.1927 0.7898 43998TIP3 H142057 5.485 0.164 20.745 2.2564 0.4537 2.0307 43998TIP3 H242058 5.472 0.014 20.753 -3.9985 0.4353 -1.6947 43999TIP3 OH242059 11.059 5.369 0.963 0.3960 0.6018 -0.1778 43999TIP3 H142060 11.115 5.307 1.011 -1.0951 -2.0169 -1.5559 43999TIP3 H242061 11.108 5.389 0.884 0.7662 0.9948 0.1439 44000TIP3 OH242062 6.956 7.402 19.464 0.3214 -0.3003 -0.0895 44000TIP3 H142063 6.947 7.307 19.461 -2.0100 -0.1393 -2.0521 44000TIP3 H242064 6.884 7.431 19.521 -1.0565 0.3590 -2.0561 44001TIP3 OH242065 3.715 8.230 0.361 -0.0596 -0.1951 -0.0128 44001TIP3 H142066 3.769 8.210 0.284 0.5745 -2.4785 0.9365 44001TIP3 H242067 3.739 8.319 0.385 -0.1121 0.4949 -2.2953 44002TIP3 OH242068 3.698 11.467 19.869 -0.1184 0.1886 0.2155 44002TIP3 H142069 3.686 11.500 19.780 1.7871 1.2825 0.3005 44002TIP3 H242070 3.624 11.502 19.918 -0.6352 0.4380 -0.7344 44003TIP3 OH242071 6.944 5.137 19.098 -0.4414 -0.6836 -0.0586 44003TIP3 H142072 6.894 5.068 19.056 -0.5775 0.1693 -1.3461 44003TIP3 H242073 6.939 5.211 19.038 0.1642 0.2744 1.0202 44004TIP3 OH242074 7.087 10.323 1.042 0.2460 -0.3751 0.2375 44004TIP3 H142075 7.083 10.404 0.992 -1.9761 0.0038 0.9245 44004TIP3 H242076 7.142 10.265 0.989 0.2685 0.9203 -1.2299 44005TIP3 OH242077 5.514 10.816 20.427 -0.3306 -0.2468 -0.2235 44005TIP3 H142078 5.441 10.841 20.371 -1.0096 -1.1804 0.2142 44005TIP3 H242079 5.592 10.837 20.376 -0.9322 -1.3995 -1.6700 44006TIP3 OH242080 10.891 5.281 3.021 -0.3991 0.2134 -0.0317 44006TIP3 H142081 10.913 5.194 3.054 -0.6557 0.0166 -0.3726 44006TIP3 H242082 10.975 5.317 2.992 -0.4391 -0.3591 -0.9098 44007TIP3 OH242083 9.926 11.027 1.267 -0.0869 0.1829 0.0429 44007TIP3 H142084 10.014 11.066 1.261 -0.4631 1.1132 0.4069 44007TIP3 H242085 9.922 10.993 1.356 0.2103 -0.6428 -0.2481 44008TIP3 OH242086 9.985 0.814 2.126 0.0260 0.2445 -0.1520 44008TIP3 H142087 10.047 0.797 2.197 -0.7888 0.9387 0.7668 44008TIP3 H242088 9.992 0.738 2.069 -1.0555 -1.5628 1.9673 44009TIP3 OH242089 10.005 7.405 0.790 0.1040 0.3610 -0.4641 44009TIP3 H142090 10.085 7.389 0.839 -0.2145 0.9922 0.2876 44009TIP3 H242091 9.957 7.322 0.795 -0.4273 0.7447 1.2732 44010TIP3 OH242092 5.890 3.179 2.898 0.1377 -0.2237 0.1332 44010TIP3 H142093 5.869 3.096 2.857 0.1033 -0.3543 0.4146 44010TIP3 H242094 5.970 3.162 2.948 -0.1768 -0.2355 0.6398 44011TIP3 OH242095 6.288 7.440 2.843 0.7486 0.6225 -0.5740 44011TIP3 H142096 6.322 7.499 2.775 1.5319 0.6261 -0.1978 44011TIP3 H242097 6.211 7.400 2.804 0.2812 1.7859 -0.8934 44012TIP3 OH242098 1.449 2.949 18.903 -0.3232 -0.0965 0.7015 44012TIP3 H142099 1.420 3.040 18.912 -0.6511 -0.1807 0.5137 44012TIP3 H242100 1.490 2.929 18.986 1.4601 0.8336 0.0971 44013TIP3 OH242101 7.881 5.498 2.440 -0.2042 0.1700 0.3331 44013TIP3 H142102 7.924 5.506 2.355 1.8587 -1.5086 1.1277 44013TIP3 H242103 7.921 5.421 2.480 -0.9680 1.0193 2.9266 44014TIP3 OH242104 9.698 3.017 20.567 0.5002 -0.2921 -0.0225 44014TIP3 H142105 9.612 3.053 20.589 0.3161 -0.8556 0.1980 44014TIP3 H242106 9.760 3.085 20.593 0.2664 -0.7658 1.9547 44015TIP3 OH242107 6.502 10.681 2.466 -0.3416 1.0147 0.1031 44015TIP3 H142108 6.408 10.679 2.482 -0.8025 3.4294 -1.6634 44015TIP3 H242109 6.540 10.625 2.534 -3.0754 -0.6527 0.3758 44016TIP3 OH242110 3.233 1.004 22.128 -0.2488 -0.2136 0.0242 44016TIP3 H142111 3.173 1.048 22.188 -0.7462 -0.2415 -0.4426 44016TIP3 H242112 3.229 1.056 22.048 0.9063 0.1992 0.2202 44017TIP3 OH242113 5.538 0.450 2.547 0.0031 0.0901 0.0901 44017TIP3 H142114 5.471 0.517 2.556 -0.1043 -0.0659 0.4779 44017TIP3 H242115 5.510 0.397 2.472 -1.7386 -1.5794 1.8043 44018TIP3 OH242116 5.258 2.338 18.730 0.0980 -0.2047 -0.0247 44018TIP3 H142117 5.299 2.330 18.817 2.2630 -0.6455 -1.0163 44018TIP3 H242118 5.281 2.426 18.701 -0.0895 -0.2792 -0.4078 44019TIP3 OH242119 3.930 8.456 22.430 0.6251 0.0561 -0.3055 44019TIP3 H142120 3.918 8.470 22.336 0.9364 -1.5244 -0.6044 44019TIP3 H242121 3.986 8.379 22.436 2.1133 1.1840 1.1757 44020TIP3 OH242122 6.185 4.804 0.696 -0.6203 -0.1298 0.1205 44020TIP3 H142123 6.189 4.749 0.774 0.3389 0.2327 0.3453 44020TIP3 H242124 6.140 4.884 0.726 -1.7074 -0.6259 -0.1229 44021TIP3 OH242125 4.977 0.711 1.929 -0.1749 -0.2223 0.6760 44021TIP3 H142126 4.898 0.745 1.971 -0.2368 -0.4325 0.7302 44021TIP3 H242127 5.037 0.786 1.926 -0.2189 -0.1705 1.0198 44022TIP3 OH242128 10.282 11.309 19.536 -0.4548 0.0995 0.6372 44022TIP3 H142129 10.336 11.339 19.463 -0.9080 -0.8443 -0.1097 44022TIP3 H242130 10.344 11.269 19.597 -0.2729 -1.0055 -0.2305 44023TIP3 OH242131 7.017 0.766 20.060 0.1614 -0.1494 0.0336 44023TIP3 H142132 7.082 0.740 19.995 -0.6296 -0.0890 -0.8037 44023TIP3 H242133 7.062 0.829 20.116 0.3267 1.2458 -1.6128 44024TIP3 OH242134 4.325 5.906 2.394 0.4781 0.8545 -0.9185 44024TIP3 H142135 4.359 5.985 2.437 -0.7137 1.1200 -0.3994 44024TIP3 H242136 4.269 5.940 2.323 -0.9026 0.5400 -0.0268 44025TIP3 OH242137 5.659 4.264 2.857 -0.2207 0.0529 -0.5413 44025TIP3 H142138 5.714 4.308 2.792 1.5075 0.4628 1.0704 44025TIP3 H242139 5.606 4.202 2.807 1.4870 -0.1183 -2.2607 44026TIP3 OH242140 5.423 11.034 21.846 -0.1868 -0.1277 0.0021 44026TIP3 H142141 5.384 11.049 21.932 1.7068 1.3641 0.6835 44026TIP3 H242142 5.402 11.112 21.795 0.0979 -0.2727 -0.3483 44027TIP3 OH242143 9.811 9.094 21.201 0.4142 -0.3315 -0.1769 44027TIP3 H142144 9.905 9.076 21.208 0.2577 -1.3214 -0.3887 44027TIP3 H242145 9.769 9.015 21.234 -0.3923 1.0099 2.2271 44028TIP3 OH242146 4.999 6.999 1.212 0.1924 -0.5630 0.1656 44028TIP3 H142147 4.991 7.020 1.305 -0.8626 4.7414 -0.7908 44028TIP3 H242148 5.078 7.045 1.184 -1.0446 0.3672 -1.9991 44029TIP3 OH242149 7.482 10.093 21.856 0.2732 0.7200 0.0329 44029TIP3 H142150 7.449 10.026 21.916 3.9731 -2.2052 -0.8268 44029TIP3 H242151 7.490 10.172 21.910 2.2616 -1.4199 3.2168 44030TIP3 OH242152 7.334 0.654 22.351 -0.1839 0.4577 -0.0277 44030TIP3 H142153 7.309 0.746 22.342 -0.7552 0.3432 0.3304 44030TIP3 H242154 7.384 0.651 22.432 -0.5862 0.3727 0.2209 44031TIP3 OH242155 6.003 11.103 1.519 0.0446 0.1792 -0.2336 44031TIP3 H142156 6.002 11.199 1.523 1.4846 0.1753 2.3284 44031TIP3 H242157 5.911 11.078 1.527 -0.3931 1.3311 -1.3692 44032TIP3 OH242158 5.427 2.794 2.019 -0.3883 0.4215 0.3206 44032TIP3 H142159 5.486 2.863 2.051 -0.4308 0.3937 0.4603 44032TIP3 H242160 5.479 2.746 1.956 -0.7077 1.2684 -0.6160 44033TIP3 OH242161 7.249 5.236 20.988 0.0833 0.2530 0.0832 44033TIP3 H142162 7.274 5.327 21.006 1.0760 -0.3363 1.8760 44033TIP3 H242163 7.156 5.232 21.011 0.4344 0.4440 1.6509 44034TIP3 OH242164 2.589 1.693 1.303 -0.3371 0.6378 0.6401 44034TIP3 H142165 2.581 1.789 1.309 0.2023 0.6771 0.7019 44034TIP3 H242166 2.623 1.666 1.388 2.1385 0.6683 -0.2579 44035TIP3 OH242167 10.361 11.247 1.071 -0.6282 0.9852 0.0766 44035TIP3 H142168 10.346 11.340 1.050 0.6213 0.9148 -1.2704 44035TIP3 H242169 10.439 11.248 1.127 -0.9880 0.7837 0.5858 44036TIP3 OH242170 8.692 1.670 19.058 -0.0925 -0.5838 -0.1735 44036TIP3 H142171 8.709 1.657 18.965 -0.4791 1.2212 -0.5414 44036TIP3 H242172 8.599 1.647 19.069 -0.3578 0.2877 -0.4917 44037TIP3 OH242173 2.924 0.892 1.032 -0.3058 0.4106 0.3651 44037TIP3 H142174 2.988 0.933 0.975 -0.6173 -0.0140 -0.2988 44037TIP3 H242175 2.872 0.964 1.066 0.7349 0.8019 1.2041 44038TIP3 OH242176 6.727 9.759 1.442 -0.2986 0.3507 -0.5066 44038TIP3 H142177 6.794 9.789 1.504 -0.0099 -1.5926 0.1909 44038TIP3 H242178 6.645 9.793 1.478 -0.0163 0.1071 0.3990 44039TIP3 OH242179 7.695 9.688 21.127 0.3791 -0.4844 0.4170 44039TIP3 H142180 7.604 9.699 21.153 0.9883 2.1318 1.7765 44039TIP3 H242181 7.740 9.661 21.207 1.0984 0.2212 0.2643 44040TIP3 OH242182 10.617 3.350 0.017 -0.2016 0.2318 -0.3087 44040TIP3 H142183 10.700 3.394 0.037 -0.7973 0.5728 1.6675 44040TIP3 H242184 10.636 3.257 0.029 0.0674 0.2481 -0.5867 44041TIP3 OH242185 4.960 3.173 20.484 0.0573 -0.1610 -0.1918 44041TIP3 H142186 5.001 3.093 20.516 0.2637 0.4907 1.2748 44041TIP3 H242187 4.871 3.148 20.463 -0.5784 -0.4008 2.3626 44042TIP3 OH242188 6.289 8.978 1.048 -0.0195 -0.6050 0.3371 44042TIP3 H142189 6.368 8.931 1.023 0.9616 0.7104 0.8171 44042TIP3 H242190 6.312 9.071 1.037 -1.6861 -0.2075 -0.0444 44043TIP3 OH242191 2.419 7.301 2.868 -0.2181 0.1063 0.5152 44043TIP3 H142192 2.335 7.338 2.842 0.2958 1.0605 0.1773 44043TIP3 H242193 2.439 7.342 2.952 1.1421 1.9648 -0.6286 44044TIP3 OH242194 7.096 6.132 0.940 -1.0319 0.3041 -0.1127 44044TIP3 H142195 7.055 6.206 0.985 -1.1809 0.5857 -0.6906 44044TIP3 H242196 7.189 6.155 0.938 -1.0039 0.2160 0.1885 44045TIP3 OH242197 3.289 4.897 21.751 -0.0991 -0.0280 0.2527 44045TIP3 H142198 3.240 4.838 21.693 -0.0446 -0.0766 0.2542 44045TIP3 H242199 3.262 4.871 21.839 -0.6076 0.4211 0.2269 44046TIP3 OH242200 8.635 8.075 18.799 -0.7497 0.1036 0.6599 44046TIP3 H142201 8.651 7.981 18.802 -0.8609 0.0564 -0.0882 44046TIP3 H242202 8.579 8.088 18.723 1.6372 1.0932 -1.0425 44047TIP3 OH242203 6.579 2.565 1.772 -0.4628 0.0152 0.0976 44047TIP3 H142204 6.554 2.489 1.718 -0.3528 -0.0825 0.1832 44047TIP3 H242205 6.530 2.638 1.734 -0.4581 -0.0708 -0.0771 44048TIP3 OH242206 4.859 6.044 22.102 -0.4644 0.2311 0.3933 44048TIP3 H142207 4.901 5.958 22.099 0.4738 0.5873 2.1248 44048TIP3 H242208 4.799 6.044 22.028 0.5641 -1.3657 -0.4874 44049TIP3 OH242209 10.235 1.083 0.477 0.9656 0.2024 0.4892 44049TIP3 H142210 10.140 1.069 0.469 0.8888 0.1130 1.4084 44049TIP3 H242211 10.255 1.147 0.409 0.3346 -0.1505 -0.0456 44050TIP3 OH242212 10.566 5.919 19.040 -0.1946 -0.3643 -0.0094 44050TIP3 H142213 10.633 5.921 18.972 -0.9985 -1.4976 -0.8539 44050TIP3 H242214 10.613 5.893 19.119 0.7919 1.1893 -0.0282 44051TIP3 OH242215 2.071 2.944 1.068 0.5993 0.1689 -0.2737 44051TIP3 H142216 2.142 2.949 1.132 -0.7068 -3.4928 1.7822 44051TIP3 H242217 2.079 2.856 1.030 -2.7533 -0.4341 0.0908 44052TIP3 OH242218 4.469 1.443 20.387 0.0556 0.2617 -0.2614 44052TIP3 H142219 4.468 1.447 20.482 0.2506 -0.2583 -0.2368 44052TIP3 H242220 4.556 1.409 20.365 0.5481 1.6901 -0.6732 44053TIP3 OH242221 10.547 2.504 22.513 -0.3420 -0.5509 0.5606 44053TIP3 H142222 10.595 2.562 22.572 0.7585 -1.3529 0.4821 44053TIP3 H242223 10.615 2.462 22.460 -1.2583 -0.3377 -0.8500 44054TIP3 OH242224 6.608 5.129 20.336 0.9316 -0.6048 -0.0403 44054TIP3 H142225 6.588 5.214 20.376 0.2758 -0.6479 -0.2669 44054TIP3 H242226 6.694 5.141 20.295 1.3120 -0.3582 0.7937 44055TIP3 OH242227 9.641 1.187 0.535 0.4951 -0.0580 -0.1208 44055TIP3 H142228 9.670 1.096 0.544 0.3940 -0.1834 -1.0388 44055TIP3 H242229 9.695 1.223 0.465 0.5110 0.5833 0.2166 44056TIP3 OH242230 8.281 9.954 20.457 -0.4909 -0.2049 0.1221 44056TIP3 H142231 8.331 9.881 20.420 2.6294 2.2309 -0.9879 44056TIP3 H242232 8.241 9.996 20.381 0.8474 1.3057 0.2040 44057TIP3 OH242233 2.473 0.165 22.505 0.4661 -1.1175 -0.0246 44057TIP3 H142234 2.391 0.195 22.468 1.4149 1.4461 -0.2548 44057TIP3 H242235 2.519 0.123 22.433 -0.1040 -1.4123 -0.2184 44058TIP3 OH242236 8.902 8.749 21.296 0.6606 0.3622 0.1912 44058TIP3 H142237 8.911 8.816 21.228 -3.4042 -0.0355 -0.9674 44058TIP3 H242238 8.895 8.666 21.249 0.0490 -0.1972 1.2203 44059TIP3 OH242239 10.162 6.354 21.816 0.6824 -0.4086 -0.4671 44059TIP3 H142240 10.119 6.284 21.866 1.3714 -1.9982 -2.0104 44059TIP3 H242241 10.098 6.378 21.749 0.9186 -0.3938 -0.6870 44060TIP3 OH242242 7.332 0.779 2.129 0.1744 -0.5767 0.5617 44060TIP3 H142243 7.376 0.840 2.069 -1.4421 0.7259 0.5965 44060TIP3 H242244 7.377 0.696 2.116 0.5679 -0.0965 -1.6998 44061TIP3 OH242245 8.142 10.122 22.302 -0.1265 -0.2954 0.0787 44061TIP3 H142246 8.227 10.162 22.286 -0.0975 -0.2231 0.3987 44061TIP3 H242247 8.143 10.042 22.249 0.0484 -0.1746 -0.0986 44062TIP3 OH242248 8.133 5.954 0.087 -0.4600 0.3337 -0.2865 44062TIP3 H142249 8.069 5.896 0.129 0.9757 -0.3201 1.1191 44062TIP3 H242250 8.141 6.028 0.146 0.7302 -0.0377 0.0581 44063TIP3 OH242251 2.768 7.259 2.467 -0.2037 0.1191 0.1779 44063TIP3 H142252 2.684 7.269 2.512 -0.6335 0.3463 -0.6508 44063TIP3 H242253 2.818 7.336 2.493 -0.5704 0.4178 0.0169 44064TIP3 OH242254 9.965 8.693 1.722 0.0266 -0.5178 -0.0965 44064TIP3 H142255 9.895 8.730 1.668 0.1369 -1.6839 -1.0767 44064TIP3 H242256 9.998 8.619 1.671 0.6138 -1.2271 1.2654 44065TIP3 OH242257 7.131 0.135 22.455 0.1167 0.2437 -0.2784 44065TIP3 H142258 7.139 0.041 22.475 -0.4833 0.0816 -0.7692 44065TIP3 H242259 7.037 0.151 22.450 0.2201 0.7827 -0.6034 44066TIP3 OH242260 8.679 10.826 19.546 0.1780 0.4234 -0.0463 44066TIP3 H142261 8.735 10.898 19.516 -0.1002 0.3762 -0.6746 44066TIP3 H242262 8.603 10.828 19.489 -0.2631 0.2026 0.5247 44067TIP3 OH242263 11.102 2.526 0.310 -0.1931 -0.3612 -0.5045 44067TIP3 H142264 11.042 2.526 0.385 -1.0847 -0.2286 -1.2032 44067TIP3 H242265 11.157 2.603 0.324 1.3602 -1.7128 1.3252 44068TIP3 OH242266 11.518 6.413 2.296 -0.7043 -0.8007 -0.2707 44068TIP3 H142267 11.533 6.341 2.356 -0.6238 -2.0723 -1.7375 44068TIP3 H242268 11.578 6.396 2.223 -0.2732 1.0766 -0.4006 44069TIP3 OH242269 1.439 6.811 18.476 -0.1542 -0.0402 0.1046 44069TIP3 H142270 1.501 6.805 18.549 1.3128 1.2166 -0.9719 44069TIP3 H242271 1.434 6.721 18.442 2.1690 0.0364 -0.6040 44070TIP3 OH242272 10.802 8.327 3.263 -0.0789 -0.1865 -0.8460 44070TIP3 H142273 10.836 8.238 3.256 -1.4876 -0.5999 -3.5032 44070TIP3 H242274 10.707 8.318 3.258 -0.4206 1.3374 1.2956 44071TIP3 OH242275 10.072 6.874 21.106 0.2165 -0.2847 1.1306 44071TIP3 H142276 10.127 6.850 21.180 -0.2370 -0.8222 1.3055 44071TIP3 H242277 10.046 6.965 21.124 -1.6994 -1.0730 2.8150 44072TIP3 OH242278 5.515 1.594 0.786 0.1946 -0.3982 -0.2154 44072TIP3 H142279 5.596 1.545 0.768 0.2216 -0.2450 -0.5124 44072TIP3 H242280 5.465 1.588 0.705 1.0238 1.6828 -0.9475 44073TIP3 OH242281 10.821 8.234 22.456 -0.3099 0.2912 -0.6095 44073TIP3 H142282 10.844 8.321 22.489 0.8325 -0.3133 0.2600 44073TIP3 H242283 10.746 8.249 22.399 0.7138 2.0396 -1.5901 44074TIP3 OH242284 7.257 4.523 19.941 -0.0606 0.9766 -0.3556 44074TIP3 H142285 7.330 4.461 19.955 0.9332 1.7647 -1.7790 44074TIP3 H242286 7.183 4.467 19.916 0.3478 0.2439 0.0190 44075TIP3 OH242287 1.505 11.166 20.174 0.9447 0.0125 -0.1650 44075TIP3 H142288 1.541 11.167 20.086 -1.9413 1.3838 -1.4487 44075TIP3 H242289 1.472 11.255 20.188 -0.9680 -0.8557 1.2531 44076TIP3 OH242290 5.386 6.194 2.119 -0.5295 0.0160 0.2713 44076TIP3 H142291 5.386 6.239 2.204 0.8967 0.9859 -0.2091 44076TIP3 H242292 5.426 6.109 2.137 -0.1516 0.2498 0.5591 44077TIP3 OH242293 7.649 1.627 21.661 -0.2659 -0.3393 -0.0392 44077TIP3 H142294 7.586 1.698 21.673 0.4980 0.6483 -1.5887 44077TIP3 H242295 7.602 1.562 21.608 -1.1115 -1.2687 1.7337 44078TIP3 OH242296 1.810 3.914 0.239 0.3230 -0.2613 0.0395 44078TIP3 H142297 1.720 3.886 0.222 0.4376 -0.0540 -0.9515 44078TIP3 H242298 1.831 3.875 0.324 -1.1740 0.8468 0.9769 44079TIP3 OH242299 7.933 4.021 19.525 -0.1701 0.4795 -0.1962 44079TIP3 H142300 7.880 3.956 19.571 -0.2236 -0.7164 -1.8612 44079TIP3 H242301 7.879 4.047 19.451 1.8020 -1.4204 -2.4556 44080TIP3 OH242302 8.062 3.483 20.816 0.5283 -0.2877 -0.5616 44080TIP3 H142303 8.137 3.539 20.795 0.7769 -0.3986 0.0058 44080TIP3 H242304 7.988 3.542 20.819 0.9102 0.1501 0.7761 44081TIP3 OH242305 8.158 7.859 0.691 0.4064 0.6249 -0.7513 44081TIP3 H142306 8.078 7.811 0.713 -0.0618 1.6120 -0.2476 44081TIP3 H242307 8.209 7.796 0.640 1.0553 -1.4142 2.1401 44082TIP3 OH242308 0.824 0.561 2.670 0.7914 -0.7832 -0.0905 44082TIP3 H142309 0.758 0.495 2.653 -0.7160 1.1748 -2.3928 44082TIP3 H242310 0.801 0.597 2.756 -1.9493 0.6479 -1.3277 44083TIP3 OH242311 7.572 10.900 20.854 -0.0751 -0.3792 0.5626 44083TIP3 H142312 7.547 10.926 20.943 0.0033 1.2650 0.1448 44083TIP3 H242313 7.534 10.968 20.798 0.4649 -1.0085 -0.5965 44084TIP3 OH242314 7.662 3.866 22.339 0.3097 -0.5803 0.0090 44084TIP3 H142315 7.691 3.826 22.422 -1.4514 -1.7100 0.1250 44084TIP3 H242316 7.629 3.792 22.288 -0.8823 0.4300 -0.7174 44085TIP3 OH242317 4.456 1.742 1.070 0.3322 -0.0172 -0.8248 44085TIP3 H142318 4.384 1.740 1.132 0.6701 2.8428 -0.1959 44085TIP3 H242319 4.512 1.669 1.096 -0.7423 -0.3489 0.6933 44086TIP3 OH242320 11.491 7.712 0.083 -0.6362 0.5832 -0.3345 44086TIP3 H142321 11.586 7.697 0.082 -0.8217 -0.8406 -1.9283 44086TIP3 H242322 11.469 7.720 0.175 0.8215 -0.7510 0.1858 44087TIP3 OH242323 4.273 7.299 20.954 0.3431 -0.1866 0.3921 44087TIP3 H142324 4.230 7.303 20.868 -0.1497 -0.9592 0.5890 44087TIP3 H242325 4.329 7.222 20.950 2.1241 1.0595 -0.0169 44088TIP3 OH242326 11.371 2.270 18.921 0.3926 -0.3297 -0.0434 44088TIP3 H142327 11.368 2.338 18.854 0.9176 0.4779 0.7472 44088TIP3 H242328 11.298 2.212 18.899 -2.4851 2.4769 1.4138 44089TIP3 OH242329 8.068 11.460 1.924 0.3337 -0.4075 -0.4471 44089TIP3 H142330 7.988 11.430 1.967 -0.0174 -0.6038 -1.2092 44089TIP3 H242331 8.044 11.543 1.882 0.8978 0.2069 0.4158 44090TIP3 OH242332 8.642 4.245 1.612 -0.0758 -0.0229 -0.6583 44090TIP3 H142333 8.567 4.229 1.554 0.5733 -1.0295 -1.2406 44090TIP3 H242334 8.614 4.211 1.697 -1.0639 1.5320 -0.3118 44091TIP3 OH242335 6.656 5.764 21.515 0.0710 0.5538 -0.2824 44091TIP3 H142336 6.663 5.767 21.420 1.9469 -0.9652 -0.2651 44091TIP3 H242337 6.700 5.843 21.545 1.7235 -0.1856 -0.6624 44092TIP3 OH242338 6.377 4.660 20.531 -0.0912 -0.5434 0.4879 44092TIP3 H142339 6.419 4.690 20.451 0.6468 0.3642 1.1927 44092TIP3 H242340 6.443 4.673 20.599 -1.6549 1.5062 1.7300 44093TIP3 OH242341 0.586 2.446 2.085 -0.0213 -0.0571 -0.0464 44093TIP3 H142342 0.524 2.439 2.157 0.9214 1.4684 0.9945 44093TIP3 H242343 0.605 2.540 2.079 2.4201 -0.4697 -0.0667 44094TIP3 OH242344 0.126 8.942 20.432 0.4358 -0.0811 0.4228 44094TIP3 H142345 0.191 8.901 20.376 -0.3308 -1.3356 0.4029 44094TIP3 H242346 0.050 8.884 20.426 -0.4375 0.9735 0.9853 44095TIP3 OH242347 11.280 1.483 21.869 0.0689 0.3227 -0.6854 44095TIP3 H142348 11.274 1.390 21.890 -0.3267 0.9370 2.5612 44095TIP3 H242349 11.200 1.502 21.821 0.1365 -0.9881 -1.3601 44096TIP3 OH242350 8.891 3.529 2.123 0.4155 -0.1615 -0.1446 44096TIP3 H142351 8.890 3.625 2.122 0.6533 -0.0734 2.0238 44096TIP3 H242352 8.979 3.506 2.093 1.5194 0.4948 2.3183 44097TIP3 OH242353 2.935 5.056 1.994 -0.6320 0.7132 -0.3548 44097TIP3 H142354 2.891 4.971 1.983 1.7790 -0.7247 0.4342 44097TIP3 H242355 2.899 5.110 1.924 -1.2958 -1.3643 -1.7310 44098TIP3 OH242356 10.340 11.382 2.086 0.5578 0.0029 -0.1291 44098TIP3 H142357 10.389 11.329 2.149 -0.0504 0.8846 1.1103 44098TIP3 H242358 10.320 11.320 2.015 -0.3687 -1.5468 1.3941 44099TIP3 OH242359 10.780 4.520 22.202 -0.5641 -0.1820 -0.1718 44099TIP3 H142360 10.772 4.583 22.130 0.2428 -0.0708 -0.1697 44099TIP3 H242361 10.782 4.574 22.281 -2.7864 -0.3584 0.0684 44100TIP3 OH242362 6.715 0.954 20.528 -0.0744 -0.0437 -0.2120 44100TIP3 H142363 6.729 0.937 20.435 -0.3692 1.4451 -0.5581 44100TIP3 H242364 6.781 1.019 20.551 -0.7034 0.4174 0.3334 44101TIP3 OH242365 2.552 2.595 0.908 0.5100 -0.0013 -0.0002 44101TIP3 H142366 2.463 2.627 0.893 0.0578 -0.2817 1.8455 44101TIP3 H242367 2.606 2.673 0.910 0.0765 0.2929 0.2883 44102TIP3 OH242368 8.141 7.397 21.084 0.1523 -0.2641 0.1057 44102TIP3 H142369 8.218 7.449 21.061 -0.7867 0.7899 -0.7807 44102TIP3 H242370 8.133 7.408 21.179 -0.2440 1.5769 -0.1055 44103TIP3 OH242371 0.175 1.745 1.207 -0.3263 -0.8505 0.1248 44103TIP3 H142372 0.196 1.839 1.211 -3.8631 0.0348 0.6681 44103TIP3 H242373 0.246 1.703 1.256 0.5438 1.6832 1.2117 44104TIP3 OH242374 8.096 10.043 19.175 -0.4834 -0.5456 -0.1230 44104TIP3 H142375 8.036 10.088 19.116 -1.3842 -0.0561 1.1155 44104TIP3 H242376 8.059 9.955 19.185 0.0123 -0.8334 -0.7522 44105TIP3 OH242377 3.445 8.622 1.488 0.2627 0.0606 0.2452 44105TIP3 H142378 3.398 8.543 1.516 0.7073 -0.1801 0.3194 44105TIP3 H242379 3.393 8.694 1.524 -0.1948 -0.1900 0.1040 44106TIP3 OH242380 0.753 4.831 2.419 0.1310 -0.3916 -0.1434 44106TIP3 H142381 0.672 4.783 2.437 0.4197 -0.3233 1.5652 44106TIP3 H242382 0.822 4.765 2.429 0.4113 -0.0097 0.5045 44107TIP3 OH242383 11.226 1.200 21.878 0.0243 0.7609 -0.0883 44107TIP3 H142384 11.167 1.135 21.840 -0.8374 1.7901 -0.5762 44107TIP3 H242385 11.313 1.161 21.871 -0.6273 -0.9960 1.0919 44108TIP3 OH242386 1.286 11.347 22.242 -0.2754 -0.0413 0.0515 44108TIP3 H142387 1.370 11.314 22.209 -0.2028 1.2107 -1.0907 44108TIP3 H242388 1.296 11.348 22.337 1.1741 0.4986 -0.0901 44109TIP3 OH242389 2.974 2.530 0.443 0.0338 -0.2300 0.4016 44109TIP3 H142390 2.896 2.585 0.447 -0.9134 -1.5098 0.3686 44109TIP3 H242391 2.955 2.467 0.374 1.2634 -0.3480 0.1417 44110TIP3 OH242392 5.456 11.486 20.383 -0.1159 -0.0153 -0.3625 44110TIP3 H142393 5.383 11.424 20.378 -0.0778 -0.1467 0.5688 44110TIP3 H242394 5.439 11.537 20.462 1.0423 -0.3723 0.1448 44111TIP3 OH242395 0.902 7.224 22.128 -0.0904 0.2646 -0.3279 44111TIP3 H142396 0.895 7.315 22.099 -0.6367 0.2307 -0.3134 44111TIP3 H242397 0.812 7.197 22.142 0.1099 -0.0504 0.3862 44112TIP3 OH242398 10.599 5.360 21.804 0.3232 -0.3510 0.4515 44112TIP3 H142399 10.602 5.456 21.801 2.6181 -0.2733 1.9874 44112TIP3 H242400 10.512 5.337 21.772 0.0206 2.1870 -0.7858 44113TIP3 OH242401 0.939 6.057 20.370 0.4064 0.1709 0.3216 44113TIP3 H142402 0.977 6.127 20.318 -1.2395 0.8439 -0.0599 44113TIP3 H242403 0.933 5.983 20.311 2.7750 -0.5475 0.9164 44114TIP3 OH242404 2.559 5.479 21.059 -1.0057 0.4465 -0.7939 44114TIP3 H142405 2.517 5.447 21.139 0.4463 0.0918 -0.1416 44114TIP3 H242406 2.486 5.503 21.001 -2.0824 0.4761 0.5311 44115TIP3 OH242407 8.565 6.096 21.018 -0.1058 -0.3436 0.4544 44115TIP3 H142408 8.631 6.166 21.011 -0.4908 -0.1559 -3.0020 44115TIP3 H242409 8.483 6.142 21.035 -0.2906 0.0924 -1.4120 44116TIP3 OH242410 8.435 2.704 3.154 -0.1875 0.0329 -0.3246 44116TIP3 H142411 8.480 2.776 3.109 -1.1956 0.3189 -0.9041 44116TIP3 H242412 8.374 2.748 3.213 -0.6802 -0.3329 -0.5499 44117TIP3 OH242413 9.301 1.599 2.502 0.1130 0.5432 -0.0710 44117TIP3 H142414 9.212 1.598 2.467 0.4091 -0.8434 -0.8422 44117TIP3 H242415 9.298 1.541 2.578 0.8160 -1.2557 -1.3652 44118TIP3 OH242416 1.178 10.652 1.198 -0.3597 -0.2166 0.0480 44118TIP3 H142417 1.202 10.572 1.152 -0.0505 0.8906 -1.8372 44118TIP3 H242418 1.261 10.696 1.217 -0.5291 -0.2825 0.9856 44119TIP3 OH242419 4.950 1.366 2.011 -0.4191 -0.1966 -0.0261 44119TIP3 H142420 4.992 1.288 1.977 -2.6038 -1.1370 -0.7602 44119TIP3 H242421 4.965 1.363 2.105 0.3420 -0.9688 -0.1636 44120TIP3 OH242422 8.878 3.836 2.449 0.3118 -0.0132 0.2631 44120TIP3 H142423 8.923 3.799 2.525 -0.9157 0.1540 1.1086 44120TIP3 H242424 8.789 3.802 2.455 0.1166 0.2416 -0.9514 44121TIP3 OH242425 4.137 6.617 1.529 -0.1592 0.3710 0.8223 44121TIP3 H142426 4.180 6.537 1.561 0.6450 0.6701 0.5147 44121TIP3 H242427 4.096 6.655 1.607 -0.1566 -0.0937 1.0576 44122TIP3 OH242428 1.915 7.696 21.479 0.2572 0.0158 0.5604 44122TIP3 H142429 1.938 7.617 21.431 1.3360 0.4526 0.3307 44122TIP3 H242430 1.826 7.680 21.510 1.0505 -2.0463 2.0559 44123TIP3 OH242431 3.402 7.727 0.055 -0.0318 0.1437 0.2819 44123TIP3 H142432 3.307 7.723 0.054 -0.0906 1.1735 0.6155 44123TIP3 H242433 3.423 7.807 0.006 0.5745 0.8583 1.6555 44124TIP3 OH242434 8.386 5.354 0.747 -0.2676 0.8561 -0.2357 44124TIP3 H142435 8.302 5.396 0.727 0.1382 1.4127 -0.8263 44124TIP3 H242436 8.373 5.312 0.832 -2.1010 -1.6472 -1.6088 44125TIP3 OH242437 9.233 3.157 2.833 0.1604 -0.0224 -0.7070 44125TIP3 H142438 9.215 3.065 2.851 1.0189 -0.5563 -2.3742 44125TIP3 H242439 9.324 3.169 2.861 -0.2985 0.6614 0.5921 44126TIP3 OH242440 1.534 3.016 2.318 -0.1943 -0.2246 0.1411 44126TIP3 H142441 1.485 2.992 2.396 -0.9434 0.4462 -0.0961 44126TIP3 H242442 1.466 3.026 2.250 0.3692 -0.1411 -0.4157 44127TIP3 OH242443 7.339 2.749 20.466 -0.6195 -0.1335 -0.2279 44127TIP3 H142444 7.392 2.702 20.530 0.0525 -2.3978 -2.2994 44127TIP3 H242445 7.259 2.697 20.458 -2.1807 1.8906 1.0144 44128TIP3 OH242446 11.171 6.561 22.070 0.1343 -0.0155 0.0713 44128TIP3 H142447 11.076 6.571 22.062 -0.1103 -0.4789 1.8678 44128TIP3 H242448 11.188 6.471 22.042 0.3114 0.5520 -1.8113 44129TIP3 OH242449 7.279 6.676 21.452 -0.1723 0.5487 -0.5043 44129TIP3 H142450 7.218 6.746 21.473 -0.9615 -0.7156 1.8600 44129TIP3 H242451 7.243 6.636 21.373 -1.4688 0.9256 -0.1374 44130TIP3 OH242452 2.324 5.188 19.872 0.6103 -0.0852 -0.4327 44130TIP3 H142453 2.416 5.173 19.854 1.1540 1.3317 0.9226 44130TIP3 H242454 2.304 5.132 19.946 0.5579 0.0867 -0.3159 44131TIP3 OH242455 6.231 4.153 22.192 -0.1875 0.0510 -0.3659 44131TIP3 H142456 6.278 4.110 22.120 -1.4320 -1.3125 -0.4211 44131TIP3 H242457 6.262 4.108 22.270 0.2249 0.6749 -0.1614 44132TIP3 OH242458 1.088 10.897 1.928 0.1843 -0.8662 -0.2010 44132TIP3 H142459 1.079 10.866 2.018 -0.9508 -2.4351 -0.8055 44132TIP3 H242460 1.028 10.842 1.878 -2.2011 2.4992 -1.3735 44133TIP3 OH242461 5.927 8.846 2.584 -0.3714 0.0110 0.4814 44133TIP3 H142462 5.891 8.794 2.656 -0.8475 1.5778 1.4056 44133TIP3 H242463 5.945 8.932 2.622 3.0750 -0.2073 -0.2711 44134TIP3 OH242464 9.243 11.407 20.794 0.2451 0.2778 0.2690 44134TIP3 H142465 9.192 11.488 20.787 1.1244 0.8398 0.1356 44134TIP3 H242466 9.334 11.435 20.782 0.5619 -0.7397 0.1780 44135TIP3 OH242467 5.017 4.558 20.064 0.6295 -0.2033 -0.3076 44135TIP3 H142468 5.112 4.560 20.054 0.7414 -1.0482 0.5201 44135TIP3 H242469 5.000 4.602 20.147 0.2127 0.7744 -0.8932 44136TIP3 OH242470 5.243 7.718 19.962 -0.2041 0.0668 0.3337 44136TIP3 H142471 5.211 7.781 19.897 0.3666 -0.0947 -0.1208 44136TIP3 H242472 5.172 7.655 19.972 -0.3233 0.1282 -0.0985 44137TIP3 OH242473 7.142 0.133 2.337 0.3361 0.2629 -0.2459 44137TIP3 H142474 7.201 0.087 2.278 3.0634 -0.7880 3.0376 44137TIP3 H242475 7.100 0.064 2.388 0.3828 1.2182 1.1183 44138TIP3 OH242476 3.472 8.793 0.350 -0.2681 -0.6898 0.1433 44138TIP3 H142477 3.424 8.831 0.276 -0.7391 -1.2418 0.1577 44138TIP3 H242478 3.485 8.866 0.410 -1.7020 -0.6534 0.4485 44139TIP3 OH242479 6.864 8.294 2.345 0.1852 -0.4027 -0.1700 44139TIP3 H142480 6.958 8.311 2.353 -0.0154 0.9480 -0.3471 44139TIP3 H242481 6.830 8.372 2.301 -0.7130 -1.7847 -2.0627 44140TIP3 OH242482 10.780 2.584 22.185 -0.1764 0.2448 0.0967 44140TIP3 H142483 10.772 2.516 22.252 0.0273 -0.5675 -0.6771 44140TIP3 H242484 10.791 2.665 22.234 -0.9629 -0.2047 1.0492 44141TIP3 OH242485 3.560 10.027 1.401 -0.0048 0.6816 -0.1791 44141TIP3 H142486 3.492 9.979 1.353 0.5918 1.9015 -2.4156 44141TIP3 H242487 3.551 10.117 1.370 2.6333 0.8726 -0.5946 44142TIP3 OH242488 3.417 9.747 21.326 -0.0148 -0.1086 -0.5966 44142TIP3 H142489 3.332 9.786 21.347 0.3865 0.6109 -0.2910 44142TIP3 H242490 3.461 9.814 21.273 0.0741 -0.7801 -1.3972 44143TIP3 OH242491 5.372 2.768 22.008 0.4433 -0.0578 -0.0054 44143TIP3 H142492 5.401 2.678 21.996 -0.6617 -0.3066 -0.9306 44143TIP3 H242493 5.290 2.761 22.056 0.3086 0.4616 -0.1482 44144TIP3 OH242494 0.540 11.004 0.378 -0.1962 0.1077 0.5788 44144TIP3 H142495 0.629 10.982 0.350 0.0121 -0.0936 1.3852 44144TIP3 H242496 0.535 11.099 0.367 -0.4045 -0.0437 -0.9239 44145TIP3 OH242497 7.125 7.895 0.708 0.0120 0.4408 -0.2602 44145TIP3 H142498 7.105 7.950 0.784 1.7388 -0.2714 0.7583 44145TIP3 H242499 7.220 7.901 0.698 0.1363 -1.6202 -0.6602 44146TIP3 OH242500 7.622 1.579 20.937 -0.4451 -0.0422 0.2311 44146TIP3 H142501 7.597 1.657 20.887 -1.0775 -0.6823 -0.4863 44146TIP3 H242502 7.640 1.513 20.871 -0.6353 -0.7163 0.8359 44147TIP3 OH242503 5.096 0.037 21.726 0.3760 0.2454 0.0516 44147TIP3 H142504 5.074 -0.054 21.749 -0.3989 0.4567 0.1684 44147TIP3 H242505 5.011 0.079 21.710 0.6975 1.0732 0.4759 44148TIP3 OH242506 9.767 10.333 20.370 -0.3900 -0.0585 0.3385 44148TIP3 H142507 9.742 10.406 20.426 0.6147 0.3521 0.2543 44148TIP3 H242508 9.723 10.351 20.287 -1.1698 -0.2189 0.7042 44149TIP3 OH242509 8.187 1.180 0.564 -0.0221 0.4663 -0.9510 44149TIP3 H142510 8.104 1.185 0.516 -0.4689 0.8465 -0.1824 44149TIP3 H242511 8.255 1.182 0.497 -0.6495 -0.5220 -1.6314 44150TIP3 OH242512 9.260 2.412 21.597 -0.2619 0.4115 0.1922 44150TIP3 H142513 9.203 2.489 21.602 -1.2348 -0.3434 1.4509 44150TIP3 H242514 9.200 2.338 21.594 0.6289 -0.4342 1.8076 44151TIP3 OH242515 5.374 2.105 21.241 0.0715 0.6358 -0.0115 44151TIP3 H142516 5.347 2.167 21.173 0.6765 -0.1300 -0.9834 44151TIP3 H242517 5.299 2.101 21.301 -0.7764 0.7981 -1.0280 44152TIP3 OH242518 10.660 7.134 19.214 0.4691 0.1497 -0.2940 44152TIP3 H142519 10.603 7.058 19.205 2.0772 -1.2830 0.9006 44152TIP3 H242520 10.655 7.178 19.129 -2.9973 0.5997 0.0245 44153TIP3 OH242521 3.412 3.451 21.434 0.2924 -0.2867 -0.8470 44153TIP3 H142522 3.473 3.436 21.506 0.6942 -0.5291 -1.2309 44153TIP3 H242523 3.462 3.505 21.372 0.4057 -1.1831 -1.5495 44154TIP3 OH242524 11.434 1.578 19.908 -0.6586 0.4426 0.9259 44154TIP3 H142525 11.510 1.603 19.960 -0.3959 2.6132 -0.3507 44154TIP3 H242526 11.466 1.570 19.818 -1.3525 -1.9157 0.8135 44155TIP3 OH242527 7.947 11.550 2.302 -0.4127 0.3743 0.0014 44155TIP3 H142528 8.010 11.610 2.262 -0.7065 0.6912 0.0031 44155TIP3 H242529 8.000 11.476 2.333 -0.4110 -1.2118 -3.3010 44156TIP3 OH242530 0.550 2.203 22.087 0.5217 -0.1559 -0.8799 44156TIP3 H142531 0.575 2.267 22.021 0.4314 -0.1886 -0.9472 44156TIP3 H242532 0.628 2.150 22.101 1.5776 1.8127 1.3702 44157TIP3 OH242533 8.636 7.482 19.020 0.1748 0.2301 0.0887 44157TIP3 H142534 8.706 7.506 18.961 -0.6677 0.2118 -0.9514 44157TIP3 H242535 8.652 7.390 19.040 1.3476 0.6382 1.1724 44158TIP3 OH242536 0.778 1.901 20.492 0.0070 -0.5096 0.9262 44158TIP3 H142537 0.690 1.870 20.474 -0.5001 -0.5697 3.1996 44158TIP3 H242538 0.796 1.964 20.422 -1.8368 -0.4761 0.4376 44159TIP3 OH242539 10.786 6.318 2.380 -0.1085 0.3633 -0.2423 44159TIP3 H142540 10.715 6.350 2.324 -0.1128 -2.2145 -1.8268 44159TIP3 H242541 10.744 6.301 2.464 -0.9834 0.4601 -0.6482 44160TIP3 OH242542 0.129 0.248 2.900 -0.4137 -0.3171 0.2252 44160TIP3 H142543 0.063 0.255 2.831 -0.7121 -0.4430 0.4989 44160TIP3 H242544 0.125 0.157 2.928 -0.4076 -0.2276 0.5231 44161TIP3 OH242545 0.280 4.645 3.282 0.0839 -0.0425 0.0011 44161TIP3 H142546 0.355 4.633 3.223 0.4225 0.5445 0.2984 44161TIP3 H242547 0.319 4.672 3.365 -0.4857 0.8995 -0.0175 44162TIP3 OH242548 5.334 4.817 20.144 -0.0846 -0.4789 0.5379 44162TIP3 H142549 5.423 4.782 20.153 0.6265 0.4796 -1.7297 44162TIP3 H242550 5.280 4.741 20.123 0.3703 -0.9577 1.0720 44163TIP3 OH242551 2.197 1.383 20.018 0.3942 -0.5687 0.1399 44163TIP3 H142552 2.127 1.418 20.073 -0.2836 -1.0216 -0.4193 44163TIP3 H242553 2.256 1.457 20.005 -0.1432 -0.0916 0.3561 44164TIP3 OH242554 4.704 8.759 21.595 -0.2114 -0.0048 0.0772 44164TIP3 H142555 4.717 8.687 21.534 0.3714 0.6012 -0.5339 44164TIP3 H242556 4.676 8.832 21.539 0.7209 0.6743 0.4685 44165TIP3 OH242557 9.925 7.798 2.653 -0.3900 -0.0094 -0.3004 44165TIP3 H142558 9.915 7.776 2.745 -0.4813 1.7934 0.1420 44165TIP3 H242559 9.870 7.734 2.607 0.6850 -1.7868 0.7455 44166TIP3 OH242560 9.941 5.799 3.545 -0.0631 -0.1819 -0.7390 44166TIP3 H142561 9.951 5.715 3.589 0.6195 -0.7052 -1.8315 44166TIP3 H242562 9.998 5.859 3.594 -0.2747 -0.4324 -0.1747 44167TIP3 OH242563 6.980 5.603 22.095 -0.0753 -0.7189 0.3333 44167TIP3 H142564 7.037 5.642 22.161 0.9705 -1.0680 -0.3550 44167TIP3 H242565 6.983 5.664 22.021 -0.4161 -0.8571 0.2001 44168TIP3 OH242566 8.453 0.122 2.459 -0.1036 0.1945 -0.1708 44168TIP3 H142567 8.499 0.172 2.392 2.3253 -1.5655 0.0639 44168TIP3 H242568 8.488 0.155 2.542 -0.5664 0.0112 0.1020 44169TIP3 OH242569 0.961 7.428 9.612 0.4789 -0.7887 -0.0012 44169TIP3 H142570 1.043 7.380 9.602 -0.0889 -1.6136 -0.8173 44169TIP3 H242571 0.987 7.520 9.615 1.4708 -1.0685 0.2291 44170TIP3 OH242572 10.383 7.167 -0.016 -0.2183 -0.2339 -0.3734 44170TIP3 H142573 10.474 7.137 -0.015 0.0584 0.5319 1.9239 44170TIP3 H242574 10.353 7.156 0.074 -2.3798 -0.3066 -1.0386 44171TIP3 OH242575 4.933 11.554 1.312 0.2238 -0.0598 0.1967 44171TIP3 H142576 4.906 11.644 1.331 0.3111 0.8248 -3.3171 44171TIP3 H242577 4.854 11.502 1.325 -0.4935 0.9185 -0.1834 44172TIP3 OH242578 3.608 11.171 22.064 0.1445 -0.2406 0.9768 44172TIP3 H142579 3.585 11.167 22.157 -1.1977 -3.1886 0.6364 44172TIP3 H242580 3.534 11.215 22.022 0.0093 -0.3333 1.1177 44173TIP3 OH242581 9.289 3.319 1.168 -0.2851 0.3703 -0.7311 44173TIP3 H142582 9.355 3.254 1.192 -1.0574 -0.0347 0.3770 44173TIP3 H242583 9.272 3.304 1.075 0.5554 -0.0715 -0.8219 44174TIP3 OH242584 10.677 4.738 0.676 0.4016 -0.6448 -0.5141 44174TIP3 H142585 10.716 4.668 0.623 -0.8348 0.2800 -2.7716 44174TIP3 H242586 10.606 4.772 0.622 -0.3369 1.0139 1.3926 44175TIP3 OH242587 10.818 9.274 13.749 0.1287 0.5932 -0.2106 44175TIP3 H142588 10.782 9.191 13.717 -0.9482 0.7265 0.6122 44175TIP3 H242589 10.912 9.258 13.757 -0.3295 -1.3511 2.2337 44176TIP3 OH242590 7.286 1.966 1.516 0.3376 0.1310 -0.0718 44176TIP3 H142591 7.303 1.873 1.505 0.5454 0.3122 -1.4967 44176TIP3 H242592 7.199 1.970 1.557 -0.1529 -0.6930 -0.9789 44177TIP3 OH242593 0.316 8.346 20.204 -0.2649 -0.8311 0.1256 44177TIP3 H142594 0.320 8.386 20.291 0.3355 1.3988 -0.8751 44177TIP3 H242595 0.263 8.267 20.217 0.9734 -1.3508 2.7854 44178TIP3 OH242596 8.815 2.168 19.992 0.1776 -0.4108 0.7275 44178TIP3 H142597 8.751 2.139 20.057 0.9455 -2.6305 0.5808 44178TIP3 H242598 8.898 2.130 20.021 0.7179 -0.6864 -1.0242 44179TIP3 OH242599 1.188 4.494 20.508 0.0501 -0.7386 0.4038 44179TIP3 H142600 1.163 4.581 20.538 -1.5049 -1.2741 0.7931 44179TIP3 H242601 1.120 4.436 20.544 0.0958 -1.8757 -1.2263 44180TIP3 OH242602 0.011 4.692 21.655 0.4447 0.7285 -0.1346 44180TIP3 H142603 0.053 4.665 21.573 1.6466 2.0860 0.0006 44180TIP3 H242604 -0.047 4.764 21.629 -0.5741 -0.0392 -0.0525 44181TIP3 OH242605 7.536 7.518 20.833 -1.0167 0.1715 -0.0579 44181TIP3 H142606 7.529 7.541 20.740 -3.0351 0.5850 0.1484 44181TIP3 H242607 7.478 7.442 20.842 0.8494 -1.2630 0.4723 44182TIP3 OH242608 4.837 6.513 21.418 -0.7498 0.5949 -0.2736 44182TIP3 H142609 4.760 6.464 21.388 0.1951 -0.5811 -0.8746 44182TIP3 H242610 4.900 6.446 21.442 -0.3481 1.5345 1.4733 44183TIP3 OH242611 10.977 10.136 20.865 0.0712 -1.0246 0.2815 44183TIP3 H142612 11.030 10.144 20.944 0.3108 0.5083 -0.0163 44183TIP3 H242613 10.886 10.143 20.896 0.1540 -0.7186 0.4538 44184TIP3 OH242614 9.334 8.580 19.288 -0.3482 0.2399 -0.0154 44184TIP3 H142615 9.404 8.635 19.324 2.2667 -2.6752 -0.2572 44184TIP3 H242616 9.379 8.519 19.230 -3.1234 -1.8301 -0.2003 44185TIP3 OH242617 9.646 2.314 10.996 0.1000 0.2267 0.1998 44185TIP3 H142618 9.674 2.236 10.949 1.0022 -0.2640 1.5034 44185TIP3 H242619 9.613 2.282 11.080 -0.5051 1.1656 0.3447 44186TIP3 OH242620 3.930 8.738 21.410 -0.7387 0.3448 -0.6539 44186TIP3 H142621 3.838 8.765 21.415 -0.5512 0.9938 -0.5573 44186TIP3 H242622 3.933 8.673 21.340 -1.3412 0.0194 -0.3863 44187TIP3 OH242623 0.692 1.428 19.105 -0.0921 0.7890 -0.1572 44187TIP3 H142624 0.648 1.347 19.081 -0.8093 0.7497 1.1956 44187TIP3 H242625 0.708 1.420 19.200 1.3511 1.5076 -0.3113 44188TIP3 OH242626 10.224 2.858 19.291 0.0111 0.0968 0.1782 44188TIP3 H142627 10.227 2.936 19.234 0.2677 -0.1280 -0.1222 44188TIP3 H242628 10.193 2.891 19.375 0.0481 0.5148 0.0336 44189TIP3 OH242629 4.982 10.687 1.271 -0.3574 -0.3197 -0.2755 44189TIP3 H142630 4.984 10.592 1.276 -0.8139 -0.3022 0.3010 44189TIP3 H242631 4.997 10.706 1.178 0.0694 -0.9341 -0.3399 44190TIP3 OH242632 2.860 8.443 21.257 0.0549 0.0066 0.2592 44190TIP3 H142633 2.909 8.485 21.327 -0.7200 -1.6174 1.8398 44190TIP3 H242634 2.768 8.453 21.282 -0.2278 -0.8299 -0.3745 44191TIP3 OH242635 10.650 9.758 0.692 -0.4666 0.1457 -0.0836 44191TIP3 H142636 10.576 9.766 0.753 1.7211 1.7774 2.5886 44191TIP3 H242637 10.647 9.667 0.663 -1.9416 -0.5819 2.0609 44192TIP3 OH242638 0.813 6.219 0.228 -0.2902 0.2666 -0.1887 44192TIP3 H142639 0.732 6.170 0.235 0.4494 -0.8412 1.1878 44192TIP3 H242640 0.822 6.262 0.314 0.6994 0.1538 -0.2240 44193TIP3 OH242641 9.473 9.686 19.681 0.1084 -0.0194 0.3223 44193TIP3 H142642 9.470 9.627 19.756 1.0862 0.7354 0.9689 44193TIP3 H242643 9.392 9.737 19.687 -0.8019 -1.3228 -0.3012 44194TIP3 OH242644 3.583 2.523 21.704 -0.2866 -0.6045 0.0723 44194TIP3 H142645 3.603 2.512 21.797 -1.1661 0.1337 0.3644 44194TIP3 H242646 3.514 2.458 21.688 -0.3572 -0.5135 0.0120 44195TIP3 OH242647 10.729 11.139 19.845 -0.2054 -0.3810 0.2646 44195TIP3 H142648 10.691 11.052 19.858 -0.4548 -0.1913 0.8405 44195TIP3 H242649 10.656 11.200 19.862 0.2153 -0.0285 0.8742 44196TIP3 OH242650 5.040 0.333 21.128 -0.4329 -0.3600 -0.2264 44196TIP3 H142651 5.085 0.379 21.199 -3.7274 0.5350 1.4648 44196TIP3 H242652 5.111 0.300 21.073 2.2811 0.1262 2.6713 44197TIP3 OH242653 6.825 5.991 21.425 0.2639 0.2350 0.0889 44197TIP3 H142654 6.805 6.074 21.383 3.7388 0.8580 -0.6948 44197TIP3 H242655 6.850 5.934 21.352 1.3325 -0.3439 0.8856 44198TIP3 OH242656 4.528 3.034 19.542 0.4571 0.3110 -0.2944 44198TIP3 H142657 4.617 3.008 19.565 0.9582 2.1506 -0.0119 44198TIP3 H242658 4.494 3.077 19.621 -0.7801 -0.4989 -0.3364 44199TIP3 OH242659 7.180 11.233 0.050 0.2910 0.1831 0.0248 44199TIP3 H142660 7.267 11.193 0.048 -0.2293 -1.2779 2.5084 44199TIP3 H242661 7.130 11.185 -0.015 0.4653 -1.3015 0.9498 44200TIP3 OH242662 5.740 8.917 20.814 0.1646 0.2453 -0.0036 44200TIP3 H142663 5.821 8.958 20.785 0.8085 -0.7629 0.3175 44200TIP3 H242664 5.763 8.874 20.897 -0.8131 0.3401 0.3248 44201TIP3 OH242665 5.094 11.370 20.436 -0.1829 0.0269 0.1759 44201TIP3 H142666 5.119 11.405 20.521 -1.3805 0.3775 0.4067 44201TIP3 H242667 5.139 11.285 20.431 2.0756 1.1782 -0.0377 44202TIP3 OH242668 0.103 6.120 1.278 0.6630 0.5007 0.2127 44202TIP3 H142669 0.155 6.043 1.301 -0.1952 -0.5158 -1.0679 44202TIP3 H242670 0.071 6.154 1.361 1.8367 0.0353 0.8664 44203TIP3 OH242671 3.772 3.199 21.449 0.5683 0.5125 0.2199 44203TIP3 H142672 3.735 3.174 21.364 1.0717 1.2089 -0.2137 44203TIP3 H242673 3.741 3.132 21.510 -0.3257 0.3618 -0.3903 44204TIP3 OH242674 10.801 9.665 2.788 0.5190 0.8077 0.3124 44204TIP3 H142675 10.722 9.689 2.837 -1.4285 -3.6017 -0.1842 44204TIP3 H242676 10.788 9.704 2.702 -0.2932 1.5336 0.7408 44205TIP3 OH242677 8.957 5.234 0.905 0.4206 -0.6114 -0.0993 44205TIP3 H142678 8.917 5.320 0.891 -0.5289 -0.7564 1.5030 44205TIP3 H242679 9.020 5.225 0.833 -0.4623 0.8082 -1.1045 44206TIP3 OH242680 0.674 2.050 1.233 0.4808 0.3833 -0.5826 44206TIP3 H142681 0.709 2.052 1.144 0.8241 -2.5358 -0.6006 44206TIP3 H242682 0.751 2.045 1.290 0.2866 2.6570 0.0043 44207TIP3 OH242683 4.568 2.472 2.081 -0.2280 0.2507 0.2730 44207TIP3 H142684 4.639 2.474 2.016 0.1732 -0.6887 0.6642 44207TIP3 H242685 4.545 2.380 2.089 -0.8697 0.4516 0.8331 44208TIP3 OH242686 0.388 6.159 0.275 -0.0227 0.1345 -0.5523 44208TIP3 H142687 0.322 6.168 0.207 1.2226 -1.9810 -2.1384 44208TIP3 H242688 0.452 6.097 0.240 0.3569 -1.6268 2.7725 44209TIP3 OH242689 10.356 2.497 20.661 0.0662 0.2141 -0.1487 44209TIP3 H142690 10.412 2.462 20.730 1.5366 1.8062 -0.4738 44209TIP3 H242691 10.331 2.584 20.692 2.4110 1.8356 -2.3975 44210TIP3 OH242692 10.673 8.844 2.217 0.0589 0.0110 0.5943 44210TIP3 H142693 10.736 8.901 2.172 -0.8489 0.5028 -0.1036 44210TIP3 H242694 10.694 8.853 2.310 -0.1050 1.5663 0.5097 44211TIP3 OH242695 2.272 1.447 3.524 -0.1960 0.4765 0.1677 44211TIP3 H142696 2.199 1.417 3.470 -0.9098 0.5032 1.1023 44211TIP3 H242697 2.334 1.375 3.523 -0.2262 0.4544 -0.6351 44212TIP3 OH242698 3.165 9.923 21.124 0.0295 -0.5293 0.3575 44212TIP3 H142699 3.118 9.979 21.062 0.3227 -2.3642 -1.6417 44212TIP3 H242700 3.112 9.925 21.204 -1.2830 0.5757 -0.5051 44213TIP3 OH242701 9.802 10.268 3.038 0.1159 -0.2060 0.1709 44213TIP3 H142702 9.773 10.204 2.973 0.6389 -1.2269 0.9219 44213TIP3 H242703 9.726 10.280 3.095 -0.4128 0.8427 -0.7011 44214TIP3 OH242704 3.149 11.250 22.332 0.5634 -0.1349 0.1138 44214TIP3 H142705 3.081 11.234 22.398 -0.5329 3.1532 -0.0248 44214TIP3 H242706 3.210 11.310 22.374 -0.8321 3.0912 -2.0425 44215TIP3 OH242707 8.583 5.031 2.187 0.4062 0.4780 -0.1428 44215TIP3 H142708 8.507 5.060 2.238 0.2751 -1.6689 0.9792 44215TIP3 H242709 8.557 5.045 2.096 -1.5340 -0.5974 0.1923 44216TIP3 OH242710 6.209 6.805 21.819 0.3052 0.3096 0.2909 44216TIP3 H142711 6.264 6.818 21.896 0.7731 -0.8665 0.1764 44216TIP3 H242712 6.123 6.782 21.854 0.5681 -0.4137 0.4684 44217TIP3 OH242713 11.277 4.440 2.251 0.3896 0.3822 0.3813 44217TIP3 H142714 11.209 4.507 2.239 0.2550 0.2362 0.3209 44217TIP3 H242715 11.333 4.449 2.174 0.3223 0.3688 0.3303 44218TIP3 OH242716 2.992 6.158 2.998 -0.9958 0.3293 -0.2759 44218TIP3 H142717 3.000 6.167 3.092 1.0026 0.5351 -0.4109 44218TIP3 H242718 2.999 6.063 2.983 -0.4962 0.3544 -0.2437 44219TIP3 OH242719 11.126 2.962 21.450 -0.1046 -0.2827 -0.3036 44219TIP3 H142720 11.156 2.882 21.493 2.2292 -0.7990 -2.6423 44219TIP3 H242721 11.064 2.932 21.383 -2.1844 0.3172 1.2612 44220TIP3 OH242722 2.505 4.214 20.632 0.4902 -0.1207 -0.2087 44220TIP3 H142723 2.558 4.156 20.578 -1.0417 -1.7740 -0.0184 44220TIP3 H242724 2.527 4.189 20.722 1.7897 1.4663 -0.0522 44221TIP3 OH242725 4.049 3.661 1.507 -0.0696 0.0532 0.0481 44221TIP3 H142726 4.133 3.616 1.495 0.3362 0.8754 -0.2617 44221TIP3 H242727 4.034 3.706 1.424 -0.7169 0.0757 0.1745 44222TIP3 OH242728 7.272 6.948 21.770 0.1654 0.5171 -0.0508 44222TIP3 H142729 7.221 7.021 21.806 2.6936 1.8503 1.0699 44222TIP3 H242730 7.298 6.977 21.683 0.4900 0.6208 0.0793 44223TIP3 OH242731 7.326 5.530 21.012 -0.2395 -0.5044 0.3350 44223TIP3 H142732 7.379 5.579 21.074 -0.4484 -1.7729 1.5820 44223TIP3 H242733 7.302 5.593 20.945 -1.8151 1.5663 2.6489 44224TIP3 OH242734 10.296 5.093 18.925 -0.0141 -0.4733 0.3162 44224TIP3 H142735 10.221 5.034 18.925 0.5244 -1.1631 0.5263 44224TIP3 H242736 10.372 5.036 18.933 0.6787 0.0639 -1.8312 44225TIP3 OH242737 7.727 1.297 1.958 0.2983 0.5964 -0.1500 44225TIP3 H142738 7.758 1.206 1.960 0.0446 0.4924 -0.7463 44225TIP3 H242739 7.674 1.306 2.037 0.2642 0.2063 -0.1261 44226TIP3 OH242740 7.390 8.925 19.481 0.0645 0.0854 0.1051 44226TIP3 H142741 7.431 8.923 19.394 -0.5290 0.6397 -0.2011 44226TIP3 H242742 7.438 8.994 19.528 0.5163 -0.3476 0.2978 44227TIP3 OH242743 3.600 0.258 0.437 1.0256 0.1250 -0.3680 44227TIP3 H142744 3.579 0.203 0.512 -0.3350 0.7397 -0.2691 44227TIP3 H242745 3.696 0.264 0.437 1.1075 -1.0049 0.4854 44228TIP3 OH242746 0.358 9.238 1.691 -0.4794 -0.0637 -0.2804 44228TIP3 H142747 0.271 9.212 1.719 -0.0684 0.9965 2.2032 44228TIP3 H242748 0.371 9.325 1.728 2.0229 -0.6190 0.3293 44229TIP3 OH242749 10.076 4.618 2.236 -0.1059 -0.1364 0.5529 44229TIP3 H142750 10.026 4.685 2.190 -1.6125 -1.4988 0.1121 44229TIP3 H242751 10.091 4.654 2.323 -1.1528 0.6564 0.4210 44230TIP3 OH242752 8.269 6.359 21.999 -0.0521 -0.6593 0.2371 44230TIP3 H142753 8.291 6.360 22.092 -0.7467 -1.7580 0.4354 44230TIP3 H242754 8.249 6.267 21.980 -1.8798 -0.1643 -0.5079 44231TIP3 OH242755 3.608 2.283 0.462 -0.0249 0.2145 -0.5860 44231TIP3 H142756 3.656 2.365 0.446 -1.5076 1.0622 -0.9447 44231TIP3 H242757 3.643 2.222 0.397 1.6722 0.2922 0.2128 44232TIP3 OH242758 9.798 0.395 19.896 -0.5462 0.4983 0.4578 44232TIP3 H142759 9.851 0.361 19.969 -0.3499 1.4086 0.7547 44232TIP3 H242760 9.817 0.336 19.823 1.7210 1.3799 0.2461 44233TIP3 OH242761 0.819 0.372 0.800 0.1674 -0.2611 -0.6740 44233TIP3 H142762 0.742 0.399 0.750 0.1477 0.9062 -0.0430 44233TIP3 H242763 0.858 0.302 0.748 0.8345 1.7050 -2.9786 44234TIP3 OH242764 2.667 2.414 1.615 -0.3584 0.1589 0.6156 44234TIP3 H142765 2.761 2.404 1.605 -0.7564 -3.8671 -1.2358 44234TIP3 H242766 2.654 2.432 1.708 2.1952 0.7629 0.9118 44235TIP3 OH242767 1.341 5.486 19.985 0.5195 0.1376 0.2327 44235TIP3 H142768 1.361 5.571 20.025 0.4931 0.6532 -0.8366 44235TIP3 H242769 1.421 5.463 19.938 0.4622 -0.3560 0.3760 44236TIP3 OH242770 0.335 6.897 20.356 -0.5986 0.6672 -0.5322 44236TIP3 H142771 0.412 6.882 20.301 -0.1547 -0.8623 0.4477 44236TIP3 H242772 0.260 6.880 20.299 -0.2274 1.7416 -1.3755 44237TIP3 OH242773 7.544 1.087 20.696 -0.2822 -0.5502 0.0265 44237TIP3 H142774 7.542 1.162 20.637 -1.3401 -0.7447 -0.1943 44237TIP3 H242775 7.569 1.013 20.640 1.4455 -0.2702 0.3764 44238TIP3 OH242776 2.628 10.976 2.102 0.3205 0.0257 -0.4255 44238TIP3 H142777 2.660 10.952 2.015 0.3250 2.4189 -1.1685 44238TIP3 H242778 2.582 11.059 2.088 -2.0855 -0.9146 1.4346 44239TIP3 OH242779 0.714 6.733 21.428 0.2062 -0.2249 0.0694 44239TIP3 H142780 0.626 6.710 21.398 0.4833 -0.1765 -0.8379 44239TIP3 H242781 0.701 6.808 21.486 -0.3332 -0.0472 -0.2718 44240TIP3 OH242782 3.638 3.915 21.697 -0.4968 -0.3826 0.1253 44240TIP3 H142783 3.591 3.998 21.705 0.4469 0.1160 0.6618 44240TIP3 H242784 3.575 3.856 21.656 -1.3851 0.4279 0.2822 44241TIP3 OH242785 10.569 11.451 20.679 -0.0698 -0.0093 -0.1684 44241TIP3 H142786 10.479 11.474 20.705 0.4989 0.9020 1.0676 44241TIP3 H242787 10.607 11.411 20.758 1.3804 1.8514 0.1285 44242TIP3 OH242788 3.076 3.677 21.520 -0.3149 0.3998 0.3728 44242TIP3 H142789 3.046 3.706 21.434 -0.2053 1.8083 0.7863 44242TIP3 H242790 2.997 3.649 21.565 -0.3831 -0.2744 -0.1576 44243TIP3 OH242791 7.797 6.208 0.656 0.2992 -0.0136 -0.9158 44243TIP3 H142792 7.841 6.291 0.638 -0.0241 0.4277 0.1912 44243TIP3 H242793 7.790 6.206 0.752 0.8148 -1.5896 -0.8952 44244TIP3 OH242794 2.167 10.422 20.554 0.2006 0.0203 0.3515 44244TIP3 H142795 2.136 10.405 20.643 -0.6745 0.5218 0.1574 44244TIP3 H242796 2.257 10.453 20.566 -0.3149 1.3023 1.1882 44245TIP3 OH242797 9.256 4.283 3.226 -0.0930 -0.2241 -0.8197 44245TIP3 H142798 9.193 4.243 3.166 1.0374 -1.5889 -1.1718 44245TIP3 H242799 9.306 4.344 3.171 -0.4743 0.1420 -0.7613 44246TIP3 OH242800 2.542 6.569 20.546 -0.0935 -0.4975 0.2619 44246TIP3 H142801 2.552 6.549 20.639 0.9425 -1.5982 -0.0613 44246TIP3 H242802 2.611 6.633 20.527 -0.0417 -0.5859 0.1547 44247TIP3 OH242803 0.416 2.051 0.933 -0.0317 0.3725 -0.0762 44247TIP3 H142804 0.385 2.108 0.864 -0.5370 -1.4460 -1.4202 44247TIP3 H242805 0.509 2.036 0.913 -0.4286 -0.9843 -1.0053 44248TIP3 OH242806 4.738 1.988 3.062 -0.4949 0.8422 0.5273 44248TIP3 H142807 4.758 2.038 2.983 1.2630 -1.2651 -0.4776 44248TIP3 H242808 4.654 1.946 3.043 0.2970 -0.2961 -0.6159 44249TIP3 OH242809 5.403 1.766 21.239 -0.2529 0.9692 0.0779 44249TIP3 H142810 5.377 1.710 21.166 2.5377 0.0353 -0.3311 44249TIP3 H242811 5.450 1.708 21.299 -1.0823 2.0443 1.8777 44250TIP3 OH242812 3.721 7.282 22.262 -0.0134 0.3269 0.1638 44250TIP3 H142813 3.738 7.307 22.352 2.3014 1.2331 -0.4580 44250TIP3 H242814 3.626 7.284 22.254 -0.2902 -0.0056 2.6127 44251TIP3 OH242815 9.147 7.508 21.097 -0.4132 0.3264 0.0702 44251TIP3 H142816 9.166 7.511 21.191 1.7374 -1.1314 -0.2400 44251TIP3 H242817 9.168 7.596 21.066 -2.5515 1.2858 1.1109 44252TIP3 OH242818 6.754 2.864 2.333 0.2232 0.9367 -0.0013 44252TIP3 H142819 6.680 2.850 2.274 0.1065 0.4365 0.2546 44252TIP3 H242820 6.717 2.911 2.407 0.2946 1.2430 -0.1573 44253TIP3 OH242821 1.918 0.300 19.424 -0.1452 0.4255 0.9217 44253TIP3 H142822 1.837 0.346 19.443 1.5216 2.3401 4.1038 44253TIP3 H242823 1.972 0.363 19.376 -0.2600 -0.6864 -0.7960 44254TIP3 OH242824 11.447 2.077 19.898 0.3812 0.0093 -0.4886 44254TIP3 H142825 11.478 2.166 19.881 3.1816 -0.2499 2.4587 44254TIP3 H242826 11.351 2.084 19.895 0.5332 2.8808 -1.1708 44255TIP3 OH242827 6.910 7.940 2.536 0.0085 -0.3341 -0.2056 44255TIP3 H142828 6.877 8.019 2.578 -0.9961 0.3472 -2.1287 44255TIP3 H242829 6.838 7.877 2.542 -0.6231 0.1651 -1.8172 44256TIP3 OH242830 4.174 1.234 21.089 -0.4875 0.8030 -0.7219 44256TIP3 H142831 4.181 1.195 21.002 3.7203 -0.9123 0.1835 44256TIP3 H242832 4.125 1.170 21.141 -0.7195 0.6265 -1.1543 44257TIP3 OH242833 6.273 1.310 2.497 0.1971 0.4237 -0.1110 44257TIP3 H142834 6.284 1.291 2.590 -0.5897 -0.8795 -0.2589 44257TIP3 H242835 6.182 1.290 2.478 0.4812 0.1049 -1.2841 44258TIP3 OH242836 6.856 0.617 20.804 0.0353 -0.1860 0.0694 44258TIP3 H142837 6.879 0.710 20.801 -1.1253 0.1992 1.6289 44258TIP3 H242838 6.881 0.589 20.892 0.6008 -1.4474 -0.4612 44259TIP3 OH242839 5.336 1.749 3.010 -0.2415 0.3157 -0.6501 44259TIP3 H142840 5.390 1.677 2.977 0.6684 -0.4891 2.2570 44259TIP3 H242841 5.247 1.714 3.009 -0.3997 0.6395 -2.8721 44260TIP3 OH242842 11.233 8.911 18.431 -0.6207 -0.2293 -0.0490 44260TIP3 H142843 11.208 8.868 18.349 -0.0449 0.3093 -0.5079 44260TIP3 H242844 11.327 8.928 18.422 -0.6862 0.4261 0.4478 44261TIP3 OH242845 7.441 4.792 2.534 -0.1321 -0.4714 0.1831 44261TIP3 H142846 7.379 4.850 2.489 0.8427 -0.5642 -1.3487 44261TIP3 H242847 7.525 4.838 2.530 0.1351 -0.8373 1.2681 44262TIP3 OH242848 8.029 3.007 19.494 -0.1151 -0.7747 0.1555 44262TIP3 H142849 8.012 2.914 19.503 0.7118 -0.9220 0.3413 44262TIP3 H242850 8.112 3.020 19.540 -1.1942 0.4036 1.8729 44263TIP3 OH242851 4.252 2.274 21.446 0.2600 0.1442 0.1879 44263TIP3 H142852 4.166 2.261 21.407 0.9150 -2.5625 -0.5629 44263TIP3 H242853 4.236 2.330 21.522 -2.0494 0.1302 -0.2237 44264TIP3 OH242854 9.469 5.935 21.279 0.2730 -0.1199 0.5477 44264TIP3 H142855 9.410 5.877 21.327 -0.9318 -0.3121 -1.0592 44264TIP3 H242856 9.430 6.022 21.290 0.4046 -0.0609 0.5444 44265TIP3 OH242857 5.808 6.225 19.890 -0.2325 0.7012 -0.0833 44265TIP3 H142858 5.847 6.157 19.834 0.4879 1.5712 -0.6508 44265TIP3 H242859 5.798 6.182 19.975 0.3470 -0.0808 -0.3923 44266TIP3 OH242860 10.109 10.843 1.902 -0.2980 -0.2881 0.0547 44266TIP3 H142861 10.173 10.866 1.834 -0.1301 -0.7491 0.0504 44266TIP3 H242862 10.132 10.898 1.976 1.8423 -2.3016 1.0238 44267TIP3 OH242863 5.801 11.125 21.903 0.4302 -0.0844 0.5295 44267TIP3 H142864 5.741 11.111 21.830 0.6697 -0.5260 0.4173 44267TIP3 H242865 5.744 11.141 21.979 0.1802 0.1463 0.2962 44268TIP3 OH242866 3.416 11.024 1.204 -0.1342 -0.6115 0.0663 44268TIP3 H142867 3.508 11.050 1.200 -0.4026 0.6155 1.0586 44268TIP3 H242868 3.410 10.946 1.150 1.7164 -1.3771 0.8971 44269TIP3 OH242869 8.657 4.301 19.790 -0.3291 -0.0752 -0.0753 44269TIP3 H142870 8.675 4.356 19.713 -0.7331 -0.3580 -0.3768 44269TIP3 H242871 8.628 4.363 19.857 -0.5622 0.1059 -0.3392 44270TIP3 OH242872 9.274 0.926 2.536 0.1758 0.5377 -0.1354 44270TIP3 H142873 9.272 0.866 2.461 -1.3187 1.5953 -1.0147 44270TIP3 H242874 9.222 0.882 2.603 2.5128 -0.9619 0.7981 44271TIP3 OH242875 4.787 8.368 2.084 0.1657 -0.1591 0.0015 44271TIP3 H142876 4.696 8.344 2.103 0.1140 -0.1296 -0.2133 44271TIP3 H242877 4.782 8.458 2.052 0.1369 -0.5678 -1.1710 44272TIP3 OH242878 4.005 6.718 1.079 -0.2244 -0.4276 0.2557 44272TIP3 H142879 3.928 6.662 1.071 -0.3315 -0.3096 0.4355 44272TIP3 H242880 3.975 6.804 1.048 0.6855 -1.0762 -2.6695 44273TIP3 OH242881 0.360 3.561 19.852 0.2469 -0.9838 -0.0508 44273TIP3 H142882 0.357 3.488 19.914 0.4899 -1.9774 -1.1731 44273TIP3 H242883 0.289 3.544 19.791 -1.8554 1.4863 1.4769 44274TIP3 OH242884 8.418 2.279 20.545 -0.2099 0.6985 -0.4368 44274TIP3 H142885 8.344 2.235 20.503 0.0762 -1.4039 1.0483 44274TIP3 H242886 8.481 2.209 20.561 0.7512 1.8526 1.1534 44275TIP3 OH242887 9.605 2.051 20.527 0.4719 -0.3602 -0.2461 44275TIP3 H142888 9.609 1.971 20.579 -1.1157 0.4658 1.2502 44275TIP3 H242889 9.619 2.121 20.590 0.2225 0.6084 -1.2464 44276TIP3 OH242890 1.148 1.893 22.470 0.0075 -0.9264 0.3659 44276TIP3 H142891 1.106 1.973 22.438 -1.8294 -1.2257 1.8280 44276TIP3 H242892 1.107 1.822 22.420 -0.5615 -1.1443 1.1140 44277TIP3 OH242893 0.020 4.417 0.753 -0.4535 -0.0131 -0.0337 44277TIP3 H142894 0.067 4.336 0.770 -0.0069 0.1951 -0.2369 44277TIP3 H242895 0.058 4.450 0.671 -3.6728 -1.8629 -2.5038 44278TIP3 OH242896 4.996 1.821 21.892 0.5276 0.0601 0.4975 44278TIP3 H142897 4.947 1.885 21.943 0.6010 0.2970 0.2745 44278TIP3 H242898 5.086 1.828 21.924 0.2134 -1.2312 1.7632 44279TIP3 OH242899 6.190 1.735 19.563 0.1403 0.4751 -0.6438 44279TIP3 H142900 6.248 1.711 19.491 -0.3292 -1.8779 -0.3198 44279TIP3 H242901 6.171 1.827 19.549 0.3438 0.1798 -3.3371 44280TIP3 OH242902 6.319 10.909 2.925 -0.2879 -0.1265 0.0094 44280TIP3 H142903 6.323 10.967 3.001 2.2107 1.9048 -1.5006 44280TIP3 H242904 6.269 10.958 2.860 0.2753 -0.4276 -0.6674 44281TIP3 OH242905 9.611 6.830 20.163 0.0327 -0.3112 0.3285 44281TIP3 H142906 9.548 6.766 20.129 -0.3014 0.2775 -0.1609 44281TIP3 H242907 9.692 6.809 20.117 0.4517 -1.6293 1.5929 44282TIP3 OH242908 8.874 10.889 21.162 0.1251 -0.1694 -0.2146 44282TIP3 H142909 8.806 10.826 21.138 -2.8511 2.2960 1.0647 44282TIP3 H242910 8.883 10.945 21.084 -1.1982 0.9498 0.3830 44283TIP3 OH242911 11.314 8.767 22.290 -0.3721 0.3735 -0.1355 44283TIP3 H142912 11.338 8.675 22.279 -3.4592 -0.5927 0.2299 44283TIP3 H242913 11.398 8.813 22.299 1.2503 -2.6156 1.4449 44284TIP3 OH242914 11.057 10.126 2.813 0.5100 0.2243 -0.3559 44284TIP3 H142915 11.016 10.210 2.790 -0.4461 0.4972 2.0047 44284TIP3 H242916 10.987 10.077 2.857 2.1785 0.0435 2.3683 44285TIP3 OH242917 5.030 6.266 19.948 -0.2821 -0.1968 -0.6275 44285TIP3 H142918 5.000 6.262 19.857 -0.6851 1.4334 -0.5862 44285TIP3 H242919 4.951 6.252 20.000 0.1548 -2.5632 -0.4615 44286TIP3 OH242920 5.079 11.055 0.154 0.1388 -0.3095 0.2266 44286TIP3 H142921 5.072 11.063 0.059 -1.7726 0.2543 0.3746 44286TIP3 H242922 5.131 10.976 0.168 1.9560 0.5336 -1.2542 44287TIP3 OH242923 1.880 3.323 0.160 0.0039 -0.7757 -0.2787 44287TIP3 H142924 1.950 3.386 0.142 2.7163 -3.9107 -1.7401 44287TIP3 H242925 1.852 3.292 0.074 -2.6071 -0.3169 0.3209 44288TIP3 OH242926 2.686 0.816 21.913 0.0154 0.3657 -0.6274 44288TIP3 H142927 2.766 0.764 21.908 -0.1333 0.0284 0.3206 44288TIP3 H242928 2.664 0.819 22.006 -0.4886 1.3606 -0.7558 44289TIP3 OH242929 1.823 9.047 21.559 0.1385 -0.0116 -0.0220 44289TIP3 H142930 1.773 9.025 21.481 -4.4293 0.1657 2.5235 44289TIP3 H242931 1.827 9.143 21.558 0.6955 -0.0361 -0.3583 44290TIP3 OH242932 9.258 7.689 1.222 0.6379 -0.4260 0.4469 44290TIP3 H142933 9.288 7.725 1.306 -1.3571 3.3035 -0.2561 44290TIP3 H242934 9.175 7.646 1.244 -0.4973 1.5899 0.3041 44291TIP3 OH242935 4.597 3.726 22.507 -0.0115 -0.2984 -0.0733 44291TIP3 H142936 4.662 3.796 22.502 0.1242 -0.5218 -2.1774 44291TIP3 H242937 4.514 3.768 22.485 -0.3032 -0.3820 0.8240 44292TIP3 OH242938 11.070 11.468 3.231 -0.0606 0.2746 -0.1967 44292TIP3 H142939 11.033 11.552 3.255 -0.5625 0.4757 -1.5761 44292TIP3 H242940 11.118 11.440 3.309 0.4789 2.0254 0.1444 44293TIP3 OH242941 1.357 5.398 19.221 0.2293 0.4592 0.1410 44293TIP3 H142942 1.334 5.415 19.312 0.3095 0.7283 0.1141 44293TIP3 H242943 1.421 5.327 19.225 0.2355 0.4730 0.2942 44294TIP3 OH242944 11.183 5.670 1.335 -0.2251 -0.3410 0.3366 44294TIP3 H142945 11.129 5.593 1.353 -0.9372 0.0459 -0.0595 44294TIP3 H242946 11.181 5.720 1.416 1.9495 -1.7104 1.2896 44295TIP3 OH242947 11.430 1.201 3.308 -0.3253 -0.2230 -0.3748 44295TIP3 H142948 11.384 1.239 3.232 -2.6407 -1.5895 0.2323 44295TIP3 H242949 11.364 1.146 3.350 1.7295 -1.7158 1.0581 44296TIP3 OH242950 0.866 1.302 20.926 -0.2597 0.1077 0.4808 44296TIP3 H142951 0.957 1.311 20.954 0.2857 1.2267 -1.4578 44296TIP3 H242952 0.865 1.220 20.876 0.2866 1.1898 -1.4160 44297TIP3 OH242953 2.644 6.471 2.159 0.2778 0.1814 0.3437 44297TIP3 H142954 2.580 6.399 2.168 -0.8055 0.6223 -2.7934 44297TIP3 H242955 2.594 6.550 2.179 -0.2069 0.5019 -1.8519 44298TIP3 OH242956 9.417 0.235 2.222 -0.0837 -0.1045 -0.4333 44298TIP3 H142957 9.480 0.305 2.239 -1.0463 1.4280 -2.7155 44298TIP3 H242958 9.457 0.181 2.155 -1.5002 1.4989 -2.7002 44299TIP3 OH242959 10.202 0.783 21.908 0.6090 -0.4352 0.1251 44299TIP3 H142960 10.222 0.757 21.819 1.2236 1.3312 -0.2985 44299TIP3 H242961 10.287 0.806 21.946 0.0884 1.6024 0.1913 44300TIP3 OH242962 1.931 9.173 0.366 -0.4102 0.2498 -0.3053 44300TIP3 H142963 1.847 9.149 0.327 -0.4206 1.3758 -1.0472 44300TIP3 H242964 1.911 9.192 0.457 -0.8307 -0.1490 -0.3134 44301TIP3 OH242965 7.661 10.795 20.132 0.0846 -0.0301 -0.0018 44301TIP3 H142966 7.623 10.788 20.220 0.8162 -0.1790 0.3111 44301TIP3 H242967 7.659 10.705 20.099 1.8956 -0.3860 0.7674 44302TIP3 OH242968 5.237 3.027 20.324 -0.3610 -0.1480 0.2956 44302TIP3 H142969 5.227 2.999 20.415 -1.5485 1.0253 0.5587 44302TIP3 H242970 5.169 2.978 20.276 -0.9010 0.5268 0.3581 44303TIP3 OH242971 0.595 6.167 21.827 -0.4722 -0.7151 -0.0473 44303TIP3 H142972 0.679 6.203 21.799 -0.8972 -0.9199 -1.6901 44303TIP3 H242973 0.559 6.234 21.886 0.7972 -0.6108 0.6543 44304TIP3 OH242974 6.097 9.669 0.673 0.6234 -0.4652 -0.0740 44304TIP3 H142975 6.009 9.645 0.703 -2.1502 5.2725 -2.2902 44304TIP3 H242976 6.130 9.728 0.741 1.3239 -0.0512 -0.7547 44305TIP3 OH242977 6.892 0.858 21.207 0.2474 0.4081 0.0462 44305TIP3 H142978 6.905 0.950 21.188 -1.6351 0.9694 1.1539 44305TIP3 H242979 6.798 0.843 21.192 0.6240 -1.5097 -0.7862 44306TIP3 OH242980 4.575 10.304 19.769 -0.3543 0.6520 0.2935 44306TIP3 H142981 4.645 10.365 19.748 0.9016 -0.2701 1.5897 44306TIP3 H242982 4.552 10.264 19.685 0.6383 1.0011 -0.1605 44307TIP3 OH242983 5.806 5.443 18.657 0.0862 0.0515 -0.1636 44307TIP3 H142984 5.863 5.504 18.704 1.5567 -0.9373 -0.6094 44307TIP3 H242985 5.724 5.445 18.706 -0.3432 3.2111 -0.8079 44308TIP3 OH242986 8.901 3.471 2.664 -0.0440 -0.1315 0.5295 44308TIP3 H142987 8.892 3.553 2.713 -1.2356 0.2781 -0.3294 44308TIP3 H242988 8.991 3.443 2.682 0.9495 2.1642 -0.3331 44309TIP3 OH242989 2.578 2.380 21.625 -0.4582 0.0685 -0.0162 44309TIP3 H142990 2.559 2.295 21.585 1.5198 0.0618 -1.0670 44309TIP3 H242991 2.605 2.359 21.715 0.3808 -0.4645 -0.3845 44310TIP3 OH242992 8.915 1.842 2.521 0.9049 0.2710 -0.0676 44310TIP3 H142993 8.829 1.872 2.491 1.3149 1.9647 0.3116 44310TIP3 H242994 8.898 1.758 2.562 -0.4702 0.2783 -0.5560 44311TIP3 OH242995 10.111 9.223 3.905 -0.3664 0.0377 0.0734 44311TIP3 H142996 10.146 9.136 3.925 -0.3377 0.4494 1.9836 44311TIP3 H242997 10.183 9.270 3.864 0.3686 -0.1064 1.1710 44312TIP3 OH242998 6.186 8.610 3.109 -0.6067 -0.0374 0.0811 44312TIP3 H142999 6.282 8.613 3.110 -0.6029 3.4076 0.7080 44312TIP3 H243000 6.165 8.518 3.122 2.6039 -0.9004 -0.0127 44313TIP3 OH243001 1.411 4.367 19.409 0.6224 -0.3782 0.4617 44313TIP3 H143002 1.365 4.436 19.361 -0.0186 -1.4664 -0.5523 44313TIP3 H243003 1.412 4.398 19.500 1.1848 1.3743 -0.0926 44314TIP3 OH243004 0.946 7.330 19.484 -0.4405 -0.1045 -0.6197 44314TIP3 H143005 0.877 7.322 19.550 0.3773 -0.1086 0.2458 44314TIP3 H243006 0.900 7.317 19.401 -1.5191 0.0949 -0.0772 44315TIP3 OH243007 5.648 4.775 21.810 0.2449 -0.3209 0.0318 44315TIP3 H143008 5.612 4.749 21.725 -0.5948 -0.9806 0.5718 44315TIP3 H243009 5.636 4.698 21.866 -1.5267 0.8731 1.4352 44316TIP3 OH243010 0.038 6.340 21.083 0.3330 -0.5247 0.2508 44316TIP3 H143011 -0.033 6.276 21.084 -0.2649 0.0518 -1.4045 44316TIP3 H243012 0.103 6.303 21.023 -0.1735 0.5025 -1.0040 44317TIP3 OH243013 10.452 2.828 3.448 0.2244 -0.0265 -0.6556 44317TIP3 H143014 10.392 2.885 3.497 0.2922 1.6425 -2.3595 44317TIP3 H243015 10.495 2.887 3.386 2.2810 -1.5180 -0.7482 44318TIP3 OH243016 5.954 11.404 20.829 -0.0076 0.4650 0.2462 44318TIP3 H143017 5.880 11.416 20.769 0.5012 1.0991 -0.2625 44318TIP3 H243018 5.914 11.407 20.916 -0.6182 0.5383 -0.0298 44319TIP3 OH243019 11.485 6.673 21.401 1.0755 -0.0110 0.0881 44319TIP3 H143020 11.416 6.610 21.422 -0.5831 0.4332 -3.3353 44319TIP3 H243021 11.561 6.620 21.379 -0.0878 -0.9061 -2.0662 44320TIP3 OH243022 8.563 7.028 22.009 -0.1761 -0.2536 0.3418 44320TIP3 H143023 8.489 7.045 22.067 -0.4983 -0.1915 -0.0878 44320TIP3 H243024 8.640 7.042 22.064 -0.4768 0.0215 0.6972 44321TIP3 OH243025 9.233 3.044 0.708 -0.2902 -0.5363 0.3000 44321TIP3 H143026 9.176 3.083 0.641 -0.9217 -1.2968 0.3760 44321TIP3 H243027 9.182 2.971 0.743 0.1215 -0.2790 1.4757 44322TIP3 OH243028 3.315 5.661 2.251 -0.2056 -0.0553 0.1944 44322TIP3 H143029 3.240 5.719 2.269 -0.0982 0.1563 -0.0524 44322TIP3 H243030 3.352 5.693 2.169 1.3524 1.0820 1.2843 44323TIP3 OH243031 5.689 8.456 2.378 -0.2378 0.3391 0.6013 44323TIP3 H143032 5.741 8.483 2.454 0.0682 0.2749 0.4135 44323TIP3 H243033 5.689 8.361 2.380 0.6249 0.3162 -0.0560 44324TIP3 OH243034 2.712 5.199 0.062 -0.0987 -0.5496 -0.5212 44324TIP3 H143035 2.702 5.107 0.086 -0.3863 -0.1556 0.9428 44324TIP3 H243036 2.806 5.216 0.071 -0.4579 0.2521 3.0841 44325TIP3 OH243037 0.535 7.225 3.562 0.3398 -0.3523 0.0853 44325TIP3 H143038 0.603 7.293 3.558 0.7121 -0.7062 0.3553 44325TIP3 H243039 0.576 7.154 3.611 -0.8955 0.2276 2.0757 44326TIP3 OH243040 10.938 10.169 21.370 -0.7399 0.3536 0.3065 44326TIP3 H143041 10.981 10.235 21.425 0.1634 1.9254 -2.0984 44326TIP3 H243042 10.854 10.209 21.348 -1.9294 -1.0846 1.9480 44327TIP3 OH243043 5.913 6.655 2.043 0.3883 0.0200 0.0314 44327TIP3 H143044 5.819 6.648 2.026 0.6209 -2.5731 -0.5929 44327TIP3 H243045 5.947 6.703 1.968 -0.0020 -2.2034 -1.6414 44328TIP3 OH243046 10.002 5.150 2.804 -0.0864 -0.2555 -0.3823 44328TIP3 H143047 9.936 5.215 2.779 -0.1439 0.7828 2.1634 44328TIP3 H243048 10.079 5.173 2.751 -0.2909 1.5582 0.0241 44329TIP3 OH243049 4.561 6.490 19.068 0.1765 0.0826 0.1078 44329TIP3 H143050 4.583 6.437 19.144 -3.6275 -1.2843 0.4503 44329TIP3 H243051 4.465 6.495 19.069 0.1516 3.0661 -2.5950 44330TIP3 OH243052 1.458 5.861 2.011 0.6115 -0.3150 0.3635 44330TIP3 H143053 1.502 5.776 2.016 -1.2812 -1.5599 -2.0516 44330TIP3 H243054 1.365 5.839 2.003 -0.2918 2.1298 2.6567 44331TIP3 OH243055 11.147 2.649 21.116 0.3158 -0.0774 -0.6435 44331TIP3 H143056 11.057 2.619 21.105 0.0098 1.4718 -2.9484 44331TIP3 H243057 11.197 2.569 21.131 -1.4177 -0.9626 0.8461 44332TIP3 OH243058 3.641 3.392 21.586 -0.3977 -0.3539 0.2491 44332TIP3 H143059 3.700 3.328 21.547 2.0922 0.8352 1.7947 44332TIP3 H243060 3.645 3.374 21.680 -1.2914 0.7524 0.5276 44333TIP3 OH243061 3.132 6.704 2.207 -0.2844 -0.2775 0.5344 44333TIP3 H143062 3.217 6.743 2.190 -0.7042 0.0319 -1.0368 44333TIP3 H243063 3.086 6.769 2.260 -0.2924 0.5433 -0.4397 44334TIP3 OH243064 0.822 7.602 2.515 0.0905 -0.8117 -0.0639 44334TIP3 H143065 0.840 7.526 2.460 -0.6247 -0.2238 -1.1384 44334TIP3 H243066 0.782 7.666 2.456 0.8807 0.4930 0.7690 44335TIP3 OH243067 10.416 6.182 20.732 0.6542 0.5342 0.1416 44335TIP3 H143068 10.511 6.171 20.720 0.4633 -0.9559 -0.2554 44335TIP3 H243069 10.379 6.097 20.708 -0.6881 0.6957 1.4666 44336TIP3 OH243070 8.852 5.020 2.857 -0.4734 -0.4318 -0.0881 44336TIP3 H143071 8.919 5.048 2.795 -0.9747 -2.1655 -1.4684 44336TIP3 H243072 8.884 4.938 2.893 -1.1890 -0.5391 0.3348 44337TIP3 OH243073 5.841 6.903 2.191 -0.0572 0.4325 0.4451 44337TIP3 H143074 5.935 6.906 2.172 0.2856 -1.3353 1.6343 44337TIP3 H243075 5.800 6.883 2.107 0.8679 -1.1088 0.3165 44338TIP3 OH243076 7.268 8.077 3.236 0.2847 -0.4260 -0.2961 44338TIP3 H143077 7.305 8.009 3.180 2.0257 -0.5477 0.9092 44338TIP3 H243078 7.258 8.153 3.178 0.3994 -1.0606 -1.1579 44339TIP3 OH243079 7.054 9.670 19.404 0.5128 0.2503 0.4663 44339TIP3 H143080 7.002 9.590 19.407 -0.9647 1.1274 -0.1112 44339TIP3 H243081 7.006 9.732 19.458 0.4994 1.3254 -0.7104 44340TIP3 OH243082 0.164 4.075 21.777 0.0463 -0.2058 0.2705 44340TIP3 H143083 0.162 4.162 21.737 0.9088 0.3862 1.4483 44340TIP3 H243084 0.206 4.020 21.712 -1.6598 -0.0617 -1.0208 44341TIP3 OH243085 0.385 4.246 20.532 0.1530 0.0067 -0.2464 44341TIP3 H143086 0.316 4.183 20.510 0.3086 0.1676 -1.2270 44341TIP3 H243087 0.342 4.307 20.592 -0.6206 0.1829 -0.9519 44342TIP3 OH243088 10.424 2.741 22.472 0.9099 0.4347 0.0014 44342TIP3 H143089 10.505 2.792 22.481 1.4957 -0.6076 1.0571 44342TIP3 H243090 10.454 2.653 22.446 0.0814 0.1561 -0.0395 44343TIP3 OH243091 9.659 9.259 0.719 0.9068 0.1506 -0.1975 44343TIP3 H143092 9.704 9.174 0.716 2.8761 1.1289 0.3571 44343TIP3 H243093 9.626 9.272 0.630 2.9142 -0.0196 -1.0203 44344TIP3 OH243094 5.976 8.782 1.850 0.4763 -0.5591 0.5000 44344TIP3 H143095 6.007 8.754 1.764 0.2510 0.8080 -0.0429 44344TIP3 H243096 6.052 8.772 1.907 1.1999 0.2997 -0.2703 44345TIP3 OH243097 4.584 5.546 0.223 -0.0185 -0.2774 0.2216 44345TIP3 H143098 4.667 5.527 0.180 -0.8666 -0.3617 -1.4653 44345TIP3 H243099 4.583 5.641 0.234 -0.2136 -0.1439 -0.8882 44346TIP3 OH243100 9.079 5.611 22.306 0.3795 0.7248 -0.2185 44346TIP3 H143101 9.005 5.658 22.267 -1.2176 0.1163 1.8846 44346TIP3 H243102 9.076 5.524 22.266 0.4239 0.9232 -0.6644 44347TIP3 OH243103 9.432 9.679 1.800 0.2073 0.0706 -0.2596 44347TIP3 H143104 9.406 9.704 1.711 -0.7528 -0.9324 -0.2851 44347TIP3 H243105 9.437 9.761 1.848 1.3423 0.7030 -1.3749 44348TIP3 OH243106 11.453 5.144 18.649 0.4361 0.0179 -0.1914 44348TIP3 H143107 11.452 5.113 18.559 -1.5158 0.7853 -0.4698 44348TIP3 H243108 11.539 5.185 18.659 0.5009 0.3400 -1.8410 44349TIP3 OH243109 9.672 3.183 19.494 -0.1722 0.0601 -0.2217 44349TIP3 H143110 9.732 3.231 19.552 1.7002 -2.1707 -0.1757 44349TIP3 H243111 9.638 3.250 19.434 1.4898 1.6232 0.4831 44350TIP3 OH243112 6.327 11.333 21.275 -0.3869 -0.1876 -0.0243 44350TIP3 H143113 6.303 11.254 21.226 -1.0377 -0.8003 1.2451 44350TIP3 H243114 6.270 11.332 21.352 -0.4108 1.5352 0.0119 44351TIP3 OH243115 5.562 2.768 20.981 -0.0120 -0.0376 0.0560 44351TIP3 H143116 5.545 2.843 21.037 0.4785 -0.6501 1.0367 44351TIP3 H243117 5.630 2.798 20.921 1.0222 -0.0486 1.1929 44352TIP3 OH243118 0.830 1.076 2.236 -0.1282 -0.3402 -0.0974 44352TIP3 H143119 0.891 1.053 2.167 -0.1847 -2.2735 0.4436 44352TIP3 H243120 0.842 1.008 2.303 -2.2222 -0.2756 0.4200 44353TIP3 OH243121 9.391 8.686 2.678 -0.3919 -0.3262 -0.1711 44353TIP3 H143122 9.333 8.761 2.671 1.3755 1.2455 0.9532 44353TIP3 H243123 9.372 8.648 2.764 0.9943 0.9469 0.7534 44354TIP3 OH243124 9.343 5.370 2.261 0.3001 -0.6182 0.1709 44354TIP3 H143125 9.336 5.462 2.286 0.3221 0.1862 -2.3960 44354TIP3 H243126 9.285 5.362 2.185 -1.9730 -3.4842 2.0074 44355TIP3 OH243127 8.879 11.433 19.006 -0.3362 0.5015 0.3182 44355TIP3 H143128 8.791 11.396 19.012 0.2753 -1.1175 -0.2351 44355TIP3 H243129 8.902 11.426 18.914 -0.2799 2.5651 0.1319 44356TIP3 OH243130 10.925 1.741 19.760 -0.6009 -0.5082 -0.2802 44356TIP3 H143131 11.013 1.776 19.774 -0.5442 -0.6148 -0.3632 44356TIP3 H243132 10.870 1.789 19.822 -0.4972 -0.3840 -0.2819 44357TIP3 OH243133 9.744 4.083 0.666 0.1744 -0.1571 0.0652 44357TIP3 H143134 9.743 4.178 0.675 -1.8899 -0.0283 -1.0052 44357TIP3 H243135 9.751 4.050 0.756 0.8584 0.9861 0.4439 44358TIP3 OH243136 7.525 5.617 20.761 0.2922 0.4020 0.0234 44358TIP3 H143137 7.503 5.654 20.676 -2.2653 0.1965 0.5153 44358TIP3 H243138 7.491 5.527 20.758 0.2558 0.3558 1.2046 44359TIP3 OH243139 7.522 7.160 21.594 0.4514 0.1684 -0.1139 44359TIP3 H143140 7.500 7.251 21.613 -1.9209 -0.3575 -0.0780 44359TIP3 H243141 7.443 7.123 21.555 1.5098 -1.7722 -0.5858 44360TIP3 OH243142 3.690 6.277 18.964 -0.9783 -0.2412 0.3224 44360TIP3 H143143 3.765 6.329 18.993 -1.1304 0.0317 0.2258 44360TIP3 H243144 3.624 6.289 19.032 -0.6949 -1.0349 0.7617 44361TIP3 OH243145 0.180 1.267 2.369 -0.1894 0.3605 -0.6228 44361TIP3 H143146 0.267 1.239 2.398 -0.6635 1.1769 1.7595 44361TIP3 H243147 0.197 1.329 2.299 1.0633 -0.7061 -1.3166 44362TIP3 OH243148 6.918 1.214 20.176 0.0405 0.7038 -0.3310 44362TIP3 H143149 6.931 1.169 20.092 -0.1940 -3.7810 1.7270 44362TIP3 H243150 6.826 1.242 20.174 -0.7887 -1.7472 -0.7050 44363TIP3 OH243151 8.736 6.929 2.372 -0.5936 -0.0442 0.0555 44363TIP3 H143152 8.818 6.979 2.377 -0.6601 0.0191 0.5131 44363TIP3 H243153 8.686 6.972 2.302 -0.7800 0.7244 0.6548 44364TIP3 OH243154 1.952 10.273 21.109 0.0045 0.1691 -0.4296 44364TIP3 H143155 2.030 10.304 21.156 -0.6047 -1.0822 1.4979 44364TIP3 H243156 1.979 10.270 21.017 3.4433 -3.4417 0.4370 44365TIP3 OH243157 9.803 6.480 18.901 0.3787 -0.1845 -0.0722 44365TIP3 H143158 9.803 6.485 18.805 2.4947 -0.7961 -0.1590 44365TIP3 H243159 9.887 6.440 18.923 0.3072 0.7011 2.0879 44366TIP3 OH243160 3.578 9.097 21.423 -0.1670 -0.2101 0.1592 44366TIP3 H143161 3.493 9.089 21.466 -0.1908 -1.0562 -0.0134 44366TIP3 H243162 3.587 9.190 21.404 -0.1556 0.2035 1.9783 44367TIP3 OH243163 9.224 8.265 1.064 0.1540 0.2204 0.5463 44367TIP3 H143164 9.242 8.175 1.037 -0.4607 0.0122 0.8159 44367TIP3 H243165 9.291 8.284 1.130 1.4912 0.6305 -0.8741 44368TIP3 OH243166 4.053 6.282 20.504 -0.2308 0.5485 0.1522 44368TIP3 H143167 4.126 6.220 20.508 -0.7458 -0.1530 -0.7896 44368TIP3 H243168 4.093 6.365 20.478 0.1210 -0.1024 -1.5196 44369TIP3 OH243169 11.199 9.856 1.960 0.0237 -0.3840 -0.1200 44369TIP3 H143170 11.271 9.902 1.917 -1.0899 1.5692 -0.0150 44369TIP3 H243171 11.147 9.821 1.887 1.7351 -3.0552 -0.1966 44370TIP3 OH243172 8.202 7.902 20.844 -0.1059 0.1289 0.4307 44370TIP3 H143173 8.166 7.813 20.840 1.3731 -0.5368 1.0366 44370TIP3 H243174 8.247 7.906 20.928 0.8557 1.0443 -0.0946 44371TIP3 OH243175 1.311 8.809 1.678 1.3917 -0.0753 0.6441 44371TIP3 H143176 1.390 8.780 1.722 1.5424 -1.7172 -0.6100 44371TIP3 H243177 1.342 8.862 1.605 1.2382 0.7333 1.1534 44372TIP3 OH243178 11.286 9.463 0.902 0.0998 0.1225 0.4216 44372TIP3 H143179 11.350 9.476 0.832 -1.2849 -1.9157 -1.3326 44372TIP3 H243180 11.213 9.520 0.880 0.8730 1.8724 2.0228 44373TIP3 OH243181 7.344 3.165 21.033 0.3535 -0.1058 -0.4857 44373TIP3 H143182 7.302 3.236 21.081 -0.0970 -0.6258 -0.0937 44373TIP3 H243183 7.369 3.204 20.950 -0.1144 0.4505 -0.3760 44374TIP3 OH243184 0.903 3.676 2.319 0.2362 0.1151 -0.2654 44374TIP3 H143185 0.828 3.704 2.266 0.6625 -0.4828 -1.2023 44374TIP3 H243186 0.973 3.738 2.297 0.9069 -1.0968 -1.6631 44375TIP3 OH243187 1.162 4.735 20.620 -0.6785 -0.0193 0.4611 44375TIP3 H143188 1.102 4.749 20.693 -1.2787 1.1598 -0.2405 44375TIP3 H243189 1.249 4.734 20.661 -1.1324 -2.1648 1.5428 44376TIP3 OH243190 11.376 6.049 0.710 0.2029 -0.1685 0.3036 44376TIP3 H143191 11.292 6.012 0.737 -1.2117 1.9952 -0.8774 44376TIP3 H243192 11.424 6.062 0.792 -0.2863 -2.0407 0.9487 44377TIP3 OH243193 8.493 1.482 2.434 -0.5010 -0.0968 0.1224 44377TIP3 H143194 8.401 1.508 2.442 -0.2051 0.8653 0.5181 44377TIP3 H243195 8.530 1.547 2.373 0.0543 -0.1122 0.4431 44378TIP3 OH243196 2.950 8.681 3.493 0.7722 0.2715 -0.3731 44378TIP3 H143197 2.996 8.712 3.570 -0.1265 0.0166 0.2821 44378TIP3 H243198 2.960 8.586 3.495 1.6652 0.3309 -1.1805 44379TIP3 OH243199 11.058 5.509 0.146 -0.6001 -0.2742 0.4313 44379TIP3 H143200 11.109 5.429 0.146 -0.0293 0.0736 -0.6254 44379TIP3 H243201 10.978 5.488 0.097 0.1663 0.1496 -1.0646 44380TIP3 OH243202 6.482 10.513 18.428 0.2446 0.3176 0.1803 44380TIP3 H143203 6.423 10.450 18.469 0.4340 0.7535 1.1442 44380TIP3 H243204 6.440 10.598 18.442 -0.1831 0.3990 -1.4175 44381TIP3 OH243205 4.071 2.882 20.740 0.0698 0.0466 -0.4612 44381TIP3 H143206 3.978 2.885 20.762 -0.4106 -1.3468 -2.1482 44381TIP3 H243207 4.079 2.812 20.676 2.5482 -0.9006 0.7533 44382TIP3 OH243208 2.111 4.854 22.372 0.2012 -0.3160 -0.0109 44382TIP3 H143209 2.143 4.798 22.301 -0.0765 -0.3851 -0.0837 44382TIP3 H243210 2.110 4.942 22.335 2.9388 0.1582 0.8332 44383TIP3 OH243211 8.517 7.777 22.194 0.1447 0.2132 -0.0085 44383TIP3 H143212 8.493 7.731 22.274 -2.1844 1.8366 0.3330 44383TIP3 H243213 8.588 7.836 22.220 0.2759 -0.1881 0.5451 44384TIP3 OH243214 0.644 3.980 0.927 -0.3305 -0.1827 0.4592 44384TIP3 H143215 0.680 3.912 0.984 0.8431 0.8796 1.0285 44384TIP3 H243216 0.605 3.932 0.854 -0.8380 -1.5181 1.5781 44385TIP3 OH243217 1.314 5.662 11.602 0.1231 0.0729 0.0143 44385TIP3 H143218 1.288 5.657 11.510 -0.1730 0.1700 0.0906 44385TIP3 H243219 1.255 5.602 11.648 0.5127 -0.2542 0.0909 44386TIP3 OH243220 2.226 10.387 21.183 0.3410 0.2646 0.2354 44386TIP3 H143221 2.219 10.467 21.129 0.9521 -0.0341 -0.2980 44386TIP3 H243222 2.228 10.419 21.273 3.1389 1.0641 -0.0201 44387TIP3 OH243223 0.395 4.031 18.117 0.4660 -0.2997 -0.7481 44387TIP3 H143224 0.484 3.995 18.120 0.3378 -0.5535 0.8584 44387TIP3 H243225 0.383 4.071 18.203 -0.5025 0.9346 -1.4310 44388TIP3 OH243226 3.319 5.228 2.091 -0.2895 -0.2905 0.3298 44388TIP3 H143227 3.378 5.156 2.114 -0.9913 -1.2695 -0.8124 44388TIP3 H243228 3.298 5.270 2.174 1.1225 -0.6248 0.8762 44389TIP3 OH243229 4.437 4.281 2.580 0.2026 0.1647 -0.1386 44389TIP3 H143230 4.482 4.333 2.513 0.4901 0.9595 0.6624 44389TIP3 H243231 4.485 4.198 2.582 0.4792 0.3064 -0.5831 44390TIP3 OH243232 0.315 4.941 0.234 -0.6501 0.1104 -0.4149 44390TIP3 H143233 0.334 5.035 0.231 -0.3455 0.0570 -0.2266 44390TIP3 H243234 0.360 4.904 0.158 -0.7715 0.1152 -0.4901 44391TIP3 OH243235 11.168 9.398 13.080 0.2306 -0.7216 0.2165 44391TIP3 H143236 11.192 9.483 13.043 1.7080 -1.0306 0.3938 44391TIP3 H243237 11.108 9.360 13.016 0.5091 -0.0539 -0.4570 44392TIP3 OH243238 1.532 0.460 20.725 0.2861 0.2609 0.0987 44392TIP3 H143239 1.547 0.490 20.635 0.2780 -1.6312 -0.5999 44392TIP3 H243240 1.451 0.409 20.720 0.3145 0.0829 1.1614 44393TIP3 OH243241 11.457 5.144 2.377 -0.5282 0.5491 0.7314 44393TIP3 H143242 11.520 5.107 2.316 -1.5146 -1.0853 0.6533 44393TIP3 H243243 11.506 5.156 2.458 -0.0773 -0.5621 0.6266 44394TIP3 OH243244 4.702 4.457 2.918 -0.0427 0.2636 -0.1144 44394TIP3 H143245 4.629 4.484 2.861 0.2226 0.1468 -0.5109 44394TIP3 H243246 4.665 4.460 3.006 -0.2295 1.2285 -0.2124 44395TIP3 OH243247 0.212 4.767 21.840 0.7762 0.1479 -0.0908 44395TIP3 H143248 0.212 4.691 21.898 -0.6038 -0.0781 -0.3656 44395TIP3 H243249 0.143 4.749 21.776 0.4330 1.6218 -0.1723 44396TIP3 OH243250 1.494 8.736 19.803 -0.1498 0.0890 -0.0027 44396TIP3 H143251 1.565 8.781 19.757 -1.4920 -1.3483 -3.8576 44396TIP3 H243252 1.530 8.649 19.823 -0.1664 0.0550 -0.1150 44397TIP3 OH243253 8.442 6.053 0.633 0.2752 -0.5795 0.1154 44397TIP3 H143254 8.487 5.970 0.622 -0.8285 -1.1132 -0.5615 44397TIP3 H243255 8.407 6.073 0.547 -0.5703 -0.0645 0.5650 44398TIP3 OH243256 0.076 6.474 21.521 0.1660 0.0327 0.6853 44398TIP3 H143257 0.069 6.445 21.612 0.4693 1.1225 1.0723 44398TIP3 H243258 0.139 6.414 21.481 -0.0149 -0.4881 1.1802 44399TIP3 OH243259 3.980 4.674 2.636 0.5019 0.9759 -0.0309 44399TIP3 H143260 3.887 4.680 2.655 -0.4150 -0.9395 -3.2843 44399TIP3 H243261 4.000 4.753 2.586 0.1904 0.6018 -0.7605 44400TIP3 OH243262 10.989 7.749 20.972 -0.0685 0.6862 -0.3192 44400TIP3 H143263 10.945 7.833 20.957 -0.6200 0.3890 -0.3851 44400TIP3 H243264 11.080 7.772 20.991 -0.4387 1.3597 0.6960 44401TIP3 OH243265 11.075 9.250 8.547 -0.8076 0.7042 0.0009 44401TIP3 H143266 11.014 9.304 8.597 -1.5886 0.2527 -0.4398 44401TIP3 H243267 11.115 9.193 8.612 0.0851 1.8366 0.4866 44402TIP3 OH243268 2.288 1.924 19.929 -0.8727 0.2804 0.2158 44402TIP3 H143269 2.348 1.947 19.859 -1.2054 1.2216 0.2316 44402TIP3 H243270 2.302 1.830 19.942 0.5421 0.4690 0.1796 44403TIP3 OH243271 7.079 0.560 1.485 0.5760 -0.0275 0.2037 44403TIP3 H143272 7.089 0.466 1.496 -2.1954 -0.4223 0.0146 44403TIP3 H243273 7.130 0.581 1.406 2.3532 -1.0556 1.0190 44404TIP3 OH243274 9.311 3.251 22.176 -0.4496 -0.2637 0.4164 44404TIP3 H143275 9.304 3.185 22.107 -1.4895 -1.3289 1.5012 44404TIP3 H243276 9.367 3.211 22.243 -1.2166 -0.1318 1.1566 44405TIP3 OH243277 0.783 7.386 2.321 -0.2575 -0.2014 0.4031 44405TIP3 H143278 0.711 7.324 2.340 0.2288 -0.7871 0.3655 44405TIP3 H243279 0.847 7.333 2.274 -1.2714 1.0967 -2.6948 44406TIP3 OH243280 9.223 9.047 18.982 -0.2183 -0.5149 0.0986 44406TIP3 H143281 9.304 9.003 18.959 0.2002 -0.2734 1.0640 44406TIP3 H243282 9.247 9.109 19.051 -1.4144 -1.3368 1.3299 44407TIP3 OH243283 10.155 0.534 19.324 0.0060 -0.8063 -0.0214 44407TIP3 H143284 10.090 0.516 19.392 2.0297 -1.1881 1.9436 44407TIP3 H243285 10.105 0.541 19.244 -2.9078 2.5123 1.8477 44408TIP3 OH243286 10.587 2.710 20.512 0.2179 0.8267 -0.8827 44408TIP3 H143287 10.527 2.675 20.446 -0.4006 0.5854 -0.2123 44408TIP3 H243288 10.621 2.790 20.474 0.1720 0.4904 -1.6536 44409TIP3 OH243289 7.328 5.850 21.905 0.3157 -0.0378 -0.0185 44409TIP3 H143290 7.256 5.857 21.842 -2.5029 -0.3676 2.8873 44409TIP3 H243291 7.362 5.939 21.913 -2.0393 0.8564 0.8752 44410TIP3 OH243292 3.165 0.873 0.720 0.0716 -0.1141 0.1781 44410TIP3 H143293 3.230 0.857 0.789 -0.1700 1.4405 0.8111 44410TIP3 H243294 3.154 0.968 0.719 -2.3072 -0.3193 0.2049 44411TIP3 OH243295 3.356 9.338 1.759 -0.0782 -0.4106 -0.4405 44411TIP3 H143296 3.279 9.286 1.737 -0.8589 0.4156 0.2787 44411TIP3 H243297 3.418 9.274 1.794 -1.8029 -0.6798 2.4880 44412TIP3 OH243298 7.778 9.572 18.741 0.7092 0.5825 0.1856 44412TIP3 H143299 7.871 9.578 18.722 0.7090 1.8779 0.4623 44412TIP3 H243300 7.738 9.639 18.686 -0.6247 -2.5288 -2.9842 44413TIP3 OH243301 5.759 0.920 22.316 -0.1346 0.3839 -0.3741 44413TIP3 H143302 5.674 0.911 22.274 -0.6809 0.7484 0.6200 44413TIP3 H243303 5.769 0.841 22.369 -0.2349 0.7284 0.1649 44414TIP3 OH243304 10.012 6.332 0.219 0.0549 0.1372 -0.1454 44414TIP3 H143305 10.019 6.285 0.302 0.1712 -2.0636 -1.3443 44414TIP3 H243306 10.102 6.359 0.199 0.6101 -2.1250 -1.0366 44415TIP3 OH243307 6.921 0.509 20.049 0.6300 -0.0719 0.3635 44415TIP3 H143308 6.925 0.603 20.066 -1.1343 0.0050 0.4983 44415TIP3 H243309 6.836 0.481 20.084 0.7178 -1.5366 -0.4919 44416TIP3 OH243310 8.795 6.846 1.989 -0.2606 -0.0883 0.2415 44416TIP3 H143311 8.777 6.931 2.030 0.0454 0.2629 -0.3289 44416TIP3 H243312 8.878 6.859 1.943 0.1743 -0.9274 0.7714 44417TIP3 OH243313 6.448 5.204 2.945 -0.2218 0.1735 -0.1960 44417TIP3 H143314 6.514 5.162 3.000 0.5198 0.7533 -0.6165 44417TIP3 H243315 6.499 5.253 2.880 -1.0684 0.6147 -0.5450 44418TIP3 OH243316 1.994 3.094 18.584 -0.4440 -0.0004 -0.3598 44418TIP3 H143317 2.047 3.029 18.631 -0.5083 -0.3422 -0.7538 44418TIP3 H243318 2.057 3.161 18.558 0.1764 -1.3060 -2.4483 44419TIP3 OH243319 0.975 3.909 1.144 -0.4143 -0.3480 0.3930 44419TIP3 H143320 0.925 3.971 1.198 -0.4533 -0.4274 0.4482 44419TIP3 H243321 0.911 3.844 1.117 -0.2923 -0.5771 0.6553 44420TIP3 OH243322 0.517 4.701 20.874 0.3671 -0.3582 -0.4323 44420TIP3 H143323 0.450 4.647 20.832 1.6128 -0.9268 -1.7713 44420TIP3 H243324 0.587 4.639 20.896 1.1172 0.4498 -0.4942 44421TIP3 OH243325 10.330 7.387 21.145 0.5761 -0.0949 0.6763 44421TIP3 H143326 10.388 7.385 21.069 0.8053 -0.3080 0.8546 44421TIP3 H243327 10.246 7.417 21.111 -0.0203 -2.4632 -0.1250 44422TIP3 OH243328 6.725 2.128 1.310 0.6258 -0.8661 -0.2765 44422TIP3 H143329 6.688 2.075 1.239 -0.1219 0.8586 -1.2360 44422TIP3 H243330 6.816 2.140 1.286 -0.0557 1.4027 -2.1450 44423TIP3 OH243331 11.086 10.970 21.253 0.3367 0.8063 -0.2344 44423TIP3 H143332 11.137 10.889 21.260 -0.9001 -0.0016 -0.2226 44423TIP3 H243333 11.032 10.971 21.332 0.5237 1.7859 -0.1098 44424TIP3 OH243334 4.000 7.551 2.779 -0.3071 -0.4371 -0.1017 44424TIP3 H143335 4.052 7.628 2.803 0.4040 -0.5039 -1.3631 44424TIP3 H243336 3.994 7.554 2.684 -3.1256 -0.1410 -0.0100 44425TIP3 OH243337 0.657 4.420 22.044 -0.4173 -0.2765 0.4818 44425TIP3 H143338 0.675 4.513 22.061 0.1897 -0.0652 -1.1419 44425TIP3 H243339 0.710 4.373 22.108 -1.0326 0.4856 1.5929 44426TIP3 OH243340 7.329 4.137 0.378 -0.1265 0.4011 0.2536 44426TIP3 H143341 7.293 4.176 0.298 -0.0410 -0.4445 -0.2019 44426TIP3 H243342 7.409 4.188 0.395 2.2663 -2.0066 -2.6244 44427TIP3 OH243343 1.767 3.706 20.526 0.1817 0.1015 -0.0951 44427TIP3 H143344 1.814 3.746 20.453 -0.6403 -0.9420 -1.2435 44427TIP3 H243345 1.696 3.768 20.545 -0.1965 -0.0828 -0.8643 44428TIP3 OH243346 8.828 1.424 0.436 0.0307 -0.0875 0.1537 44428TIP3 H143347 8.779 1.488 0.384 0.5202 0.5095 0.4142 44428TIP3 H243348 8.802 1.441 0.526 2.0920 1.5146 0.5129 44429TIP3 OH243349 7.512 11.141 21.325 -0.3063 0.1406 -0.5144 44429TIP3 H143350 7.452 11.108 21.392 -1.1395 0.2463 -1.1949 44429TIP3 H243351 7.482 11.230 21.307 1.8034 1.2747 1.1695 44430TIP3 OH243352 0.452 0.060 0.908 0.0341 -0.8459 0.3506 44430TIP3 H143353 0.416 -0.023 0.877 -0.5672 -0.6067 0.3954 44430TIP3 H243354 0.382 0.123 0.892 0.8873 -0.1330 -0.7035 44431TIP3 OH243355 3.552 8.213 20.317 0.5338 0.5078 -0.0041 44431TIP3 H143356 3.566 8.129 20.273 2.2146 0.8519 -0.1933 44431TIP3 H243357 3.588 8.278 20.257 -2.6105 1.6614 -0.8283 44432TIP3 OH243358 8.538 8.185 22.073 -0.0641 -0.5334 0.1939 44432TIP3 H143359 8.620 8.233 22.084 -0.2416 -0.1240 -0.2717 44432TIP3 H243360 8.563 8.107 22.024 0.6438 -2.1163 2.8605 44433TIP3 OH243361 3.511 2.481 19.591 0.1986 1.0435 0.1433 44433TIP3 H143362 3.539 2.562 19.549 -1.6666 2.6627 1.7941 44433TIP3 H243363 3.464 2.433 19.522 0.9938 1.5394 -0.7597 44434TIP3 OH243364 0.722 7.298 21.011 0.2929 -0.1590 0.6601 44434TIP3 H143365 0.681 7.339 21.088 1.3078 -1.5311 2.0059 44434TIP3 H243366 0.672 7.331 20.937 -1.4054 0.4346 1.9870 44435TIP3 OH243367 9.711 1.571 1.601 -0.4164 0.3846 0.5923 44435TIP3 H143368 9.805 1.589 1.592 0.0050 -1.2345 1.5488 44435TIP3 H243369 9.695 1.496 1.544 -0.9827 0.1561 1.0485 44436TIP3 OH243370 4.791 3.730 2.508 0.1242 0.3155 0.6116 44436TIP3 H143371 4.810 3.821 2.528 1.4768 0.2467 -0.2433 44436TIP3 H243372 4.745 3.697 2.585 -1.2683 1.9639 0.5406 44437TIP3 OH243373 3.669 3.093 0.057 0.2336 0.0904 0.0297 44437TIP3 H143374 3.663 3.184 0.087 1.3888 0.0577 0.4201 44437TIP3 H243375 3.756 3.088 0.016 0.7931 -1.2153 1.3237 44438TIP3 OH243376 0.569 4.514 19.594 0.1700 0.3861 -0.6092 44438TIP3 H143377 0.528 4.490 19.511 1.5443 -0.7550 -0.9945 44438TIP3 H243378 0.495 4.537 19.651 -0.9869 -1.1956 -1.3875 44439TIP3 OH243379 1.620 2.283 19.844 0.0695 1.2230 -0.1930 44439TIP3 H143380 1.610 2.316 19.755 1.2675 1.0252 -0.4186 44439TIP3 H243381 1.533 2.255 19.869 -0.3278 1.5049 -1.2152 44440TIP3 OH243382 4.240 11.131 0.108 0.3294 -0.5678 -0.3137 44440TIP3 H143383 4.248 11.037 0.091 -0.1757 -0.5331 -0.7614 44440TIP3 H243384 4.147 11.150 0.092 0.2604 -0.1460 0.5406 44441TIP3 OH243385 0.668 11.592 19.199 -0.2957 0.0357 0.5826 44441TIP3 H143386 0.629 11.538 19.129 0.3140 -0.9489 0.9846 44441TIP3 H243387 0.679 11.531 19.272 -0.7500 1.0150 1.4890 44442TIP3 OH243388 10.179 0.105 2.366 -0.5571 0.2381 0.0020 44442TIP3 H143389 10.112 0.056 2.317 -0.4881 -0.4624 0.5902 44442TIP3 H243390 10.190 0.056 2.447 2.7346 -1.3876 -1.2233 44443TIP3 OH243391 7.426 9.912 2.332 -0.1959 0.4615 0.0585 44443TIP3 H143392 7.495 9.852 2.361 -0.6692 0.6007 1.5531 44443TIP3 H243393 7.470 9.996 2.322 -0.2597 0.7487 1.8172 44444TIP3 OH243394 6.518 2.005 19.360 0.4916 0.0067 0.1269 44444TIP3 H143395 6.601 2.050 19.345 0.3816 0.2056 0.1192 44444TIP3 H243396 6.509 1.947 19.284 1.3414 -1.1126 0.8505 44445TIP3 OH243397 2.995 2.389 0.057 -0.1233 -0.0165 -0.4300 44445TIP3 H143398 3.011 2.344 0.141 0.1001 0.8955 0.0346 44445TIP3 H243399 2.927 2.338 0.015 -0.8746 -0.0107 0.7146 44446TIP3 OH243400 5.378 10.836 21.510 -0.0128 -0.5688 -0.8121 44446TIP3 H143401 5.452 10.778 21.492 0.0865 -0.4396 -0.8213 44446TIP3 H243402 5.335 10.796 21.585 0.3323 -0.3997 -0.5176 44447TIP3 OH243403 0.153 4.057 21.354 0.2180 0.1125 0.0872 44447TIP3 H143404 0.142 4.003 21.432 -0.4551 -1.5505 -1.1028 44447TIP3 H243405 0.131 4.146 21.383 1.8681 -0.0913 2.2180 44448TIP3 OH243406 0.434 10.299 19.348 -0.2847 0.2080 -0.3191 44448TIP3 H143407 0.385 10.253 19.280 -2.3602 1.3316 0.3541 44448TIP3 H243408 0.381 10.290 19.427 1.4638 0.0076 0.9172 44449TIP3 OH243409 9.640 11.248 2.251 -0.0912 0.3050 0.2377 44449TIP3 H143410 9.678 11.301 2.321 -0.1908 0.1753 0.3904 44449TIP3 H243411 9.598 11.311 2.193 0.5779 0.4796 -0.0758 44450TIP3 OH243412 5.096 2.094 21.045 0.0533 -0.4516 0.0152 44450TIP3 H143413 5.170 2.045 21.009 -1.1361 -1.8818 -0.5958 44450TIP3 H243414 5.019 2.046 21.015 -1.1133 0.5710 1.2484 44451TIP3 OH243415 0.095 0.817 1.062 -0.0700 0.1147 -0.1562 44451TIP3 H143416 0.123 0.855 1.146 -1.2684 0.1106 0.2643 44451TIP3 H243417 0.161 0.751 1.043 0.2772 0.1795 0.7439 44452TIP3 OH243418 9.242 11.530 19.227 0.1508 -0.8282 0.2521 44452TIP3 H143419 9.301 11.506 19.299 0.3936 -0.6135 0.1281 44452TIP3 H243420 9.234 11.450 19.176 1.0785 -0.6129 -0.2444 44453TIP3 OH243421 5.837 8.656 2.771 -0.0579 0.5405 -0.3822 44453TIP3 H143422 5.870 8.583 2.824 -2.3453 -0.3291 -0.0186 44453TIP3 H243423 5.854 8.629 2.681 1.2637 0.6866 -0.1881 44454TIP3 OH243424 9.292 3.457 20.551 0.6959 -0.5808 0.1551 44454TIP3 H143425 9.249 3.539 20.526 -0.1663 -0.9284 0.4470 44454TIP3 H243426 9.295 3.460 20.647 -1.5527 -1.9298 0.3393 44455TIP3 OH243427 9.674 11.265 20.455 -0.2125 0.3532 -0.3208 44455TIP3 H143428 9.640 11.305 20.375 -0.6055 -0.2480 -0.4619 44455TIP3 H243429 9.598 11.222 20.495 -0.2486 1.5368 0.9448 44456TIP3 OH243430 1.114 8.229 19.353 -0.3359 0.2256 -0.0879 44456TIP3 H143431 1.164 8.167 19.301 2.9574 3.3524 -1.0444 44456TIP3 H243432 1.111 8.190 19.441 3.4978 -0.4881 -0.1010 44457TIP3 OH243433 10.228 0.041 21.548 -0.1442 -0.2646 0.0709 44457TIP3 H143434 10.272 0.123 21.569 0.4396 -1.0650 2.2210 44457TIP3 H243435 10.215 0.044 21.454 -0.7372 2.5871 0.1542 44458TIP3 OH243436 4.800 8.503 0.831 0.7809 0.5654 0.0806 44458TIP3 H143437 4.891 8.475 0.819 0.7989 1.3340 -1.8322 44458TIP3 H243438 4.753 8.422 0.851 1.7845 0.0783 0.5458 44459TIP3 OH243439 8.789 2.809 19.436 0.3040 -0.6562 -0.0258 44459TIP3 H143440 8.754 2.772 19.517 1.3478 -0.6154 0.4536 44459TIP3 H243441 8.830 2.735 19.391 -0.1461 -0.6500 -0.4610 44460TIP3 OH243442 10.874 4.482 3.211 0.5155 0.3176 -0.4539 44460TIP3 H143443 10.845 4.474 3.120 1.2676 1.7208 -0.8411 44460TIP3 H243444 10.807 4.536 3.253 -0.6386 -1.5453 0.2663 44461TIP3 OH243445 7.172 6.142 1.436 -0.4187 -0.4989 0.7593 44461TIP3 H143446 7.117 6.074 1.398 0.2953 -1.0246 0.6485 44461TIP3 H243447 7.191 6.112 1.524 1.8206 -1.6457 -0.0296 44462TIP3 OH243448 5.047 11.104 21.625 -0.0493 0.0521 0.2408 44462TIP3 H143449 5.139 11.120 21.608 -0.1390 -0.7708 -1.1501 44462TIP3 H243450 5.005 11.112 21.540 -1.1383 -0.4312 0.7135 44463TIP3 OH243451 8.019 2.934 21.952 -0.7110 0.3584 -0.3557 44463TIP3 H143452 8.082 2.887 22.006 -0.1557 0.9115 -0.5190 44463TIP3 H243453 7.948 2.956 22.013 0.2374 1.6025 0.3414 44464TIP3 OH243454 1.193 10.528 1.870 -0.0211 0.5776 0.0123 44464TIP3 H143455 1.167 10.509 1.960 2.9865 0.3526 0.9492 44464TIP3 H243456 1.272 10.581 1.879 -1.6688 3.8331 -2.5554 44465TIP3 OH243457 9.255 6.725 1.493 0.3974 0.9981 0.2516 44465TIP3 H143458 9.276 6.680 1.574 -0.0531 -0.3064 -0.3186 44465TIP3 H243459 9.164 6.701 1.475 0.1369 2.1543 -0.0826 44466TIP3 OH243460 5.852 4.270 0.341 -0.2743 -0.1654 -0.4020 44466TIP3 H143461 5.921 4.205 0.328 -1.6759 -1.8007 0.0240 44466TIP3 H243462 5.892 4.336 0.399 1.6978 0.2927 -2.1647 44467TIP3 OH243463 11.238 9.011 0.566 -0.0224 -0.4152 -1.0099 44467TIP3 H143464 11.214 9.060 0.487 -0.8666 0.8212 -0.0235 44467TIP3 H243465 11.167 9.028 0.627 0.9725 -0.7583 0.2817 44468TIP3 OH243466 7.242 0.550 0.850 -0.4426 0.1547 0.2269 44468TIP3 H143467 7.187 0.475 0.870 -0.6027 0.0501 -0.5832 44468TIP3 H243468 7.180 0.620 0.829 -0.3414 0.8914 2.1664 44469TIP3 OH243469 3.954 4.590 0.523 0.2824 -0.5228 0.0646 44469TIP3 H143470 3.923 4.654 0.460 -2.1081 -0.6948 0.9712 44469TIP3 H243471 4.049 4.597 0.520 0.2055 0.4533 -2.4987 44470TIP3 OH243472 0.077 3.174 19.436 -0.6751 -0.1750 -0.0733 44470TIP3 H143473 0.131 3.240 19.480 3.6500 -1.2649 -3.0803 44470TIP3 H243474 0.050 3.115 19.506 0.7039 1.3411 1.8669 44471TIP3 OH243475 9.645 0.677 20.956 -0.1696 0.2395 -0.6923 44471TIP3 H143476 9.731 0.717 20.947 -0.5691 0.8829 -1.9208 44471TIP3 H243477 9.610 0.674 20.867 -0.6853 -1.7083 -0.4858 44472TIP3 OH243478 7.172 7.491 3.404 0.3152 -0.3903 -0.0957 44472TIP3 H143479 7.124 7.409 3.415 0.2899 -0.4065 -0.3319 44472TIP3 H243480 7.117 7.557 3.448 -0.8025 -0.0945 -1.8418 44473TIP3 OH243481 0.738 8.199 20.260 0.0770 0.1518 -0.8232 44473TIP3 H143482 0.673 8.225 20.195 -1.8728 -0.0954 0.9254 44473TIP3 H243483 0.778 8.120 20.223 -1.5247 -0.4296 -1.4001 44474TIP3 OH243484 7.189 1.654 1.240 -0.0579 0.3889 -0.2960 44474TIP3 H143485 7.114 1.600 1.265 0.4666 -0.9298 -1.4630 44474TIP3 H243486 7.151 1.733 1.202 -0.8301 0.6093 0.8711 44475TIP3 OH243487 9.931 6.075 0.896 0.2830 0.0060 0.0620 44475TIP3 H143488 9.940 6.002 0.834 -2.3674 0.1325 -0.6024 44475TIP3 H243489 9.950 6.153 0.844 -1.5579 0.0816 -0.5786 44476TIP3 OH243490 8.793 6.823 19.556 0.2208 -0.3938 0.6010 44476TIP3 H143491 8.711 6.855 19.517 0.2677 -0.9155 0.0516 44476TIP3 H243492 8.828 6.898 19.604 -1.1165 -0.4583 1.7445 44477TIP3 OH243493 5.593 8.800 2.951 -0.5238 0.2611 -0.5515 44477TIP3 H143494 5.536 8.877 2.947 -1.6991 -0.5815 -0.5216 44477TIP3 H243495 5.552 8.737 2.892 0.6356 -0.2267 -0.8788 44478TIP3 OH243496 5.133 2.102 21.376 0.0763 -0.0930 -0.0088 44478TIP3 H143497 5.050 2.102 21.328 0.9971 -0.0231 -1.6524 44478TIP3 H243498 5.150 2.010 21.396 -0.3795 -0.1100 0.3066 44479TIP3 OH243499 10.241 4.624 19.832 -0.7853 -0.1422 0.1249 44479TIP3 H143500 10.239 4.716 19.805 -1.3419 0.0479 0.7706 44479TIP3 H243501 10.237 4.627 19.927 1.2266 -0.7947 0.2711 44480TIP3 OH243502 11.150 4.179 22.285 -0.6899 -0.0608 0.1856 44480TIP3 H143503 11.102 4.227 22.217 0.4095 -1.3745 -1.5910 44480TIP3 H243504 11.240 4.210 22.277 -0.0741 -1.9018 -0.6181 44481TIP3 OH243505 4.383 6.334 19.215 -0.4586 -0.8597 -0.4763 44481TIP3 H143506 4.288 6.346 19.210 -0.4520 0.1034 1.0548 44481TIP3 H243507 4.395 6.256 19.269 -0.3739 -1.2285 -1.0221 44482TIP3 OH243508 9.694 6.224 19.381 0.1718 0.1594 -0.0261 44482TIP3 H143509 9.615 6.194 19.424 0.8616 -0.1281 1.0915 44482TIP3 H243510 9.735 6.145 19.345 1.1517 -0.0638 1.4930 44483TIP3 OH243511 1.848 6.489 19.408 1.2222 0.2478 0.1279 44483TIP3 H143512 1.867 6.579 19.382 -1.5704 1.3636 1.5991 44483TIP3 H243513 1.868 6.487 19.502 1.1374 -0.6378 0.1294 44484TIP3 OH243514 8.768 2.627 0.743 -0.0253 0.2268 0.2368 44484TIP3 H143515 8.728 2.549 0.782 -2.0161 1.0662 -0.0093 44484TIP3 H243516 8.852 2.596 0.709 -0.4745 -1.6567 0.7068 44485TIP3 OH243517 7.040 5.626 20.400 -0.3209 0.2619 -0.4592 44485TIP3 H143518 7.106 5.566 20.436 -0.2820 0.1755 -0.6698 44485TIP3 H243519 7.024 5.592 20.312 0.8821 1.4840 -1.1889 44486TIP3 OH243520 5.888 3.203 20.772 0.0021 0.3841 0.7263 44486TIP3 H143521 5.963 3.254 20.802 0.4028 0.6005 -0.5495 44486TIP3 H243522 5.812 3.258 20.791 0.2953 0.7810 0.7714 44487TIP3 OH243523 0.434 0.677 0.788 -0.1057 0.5423 0.2969 44487TIP3 H143524 0.447 0.764 0.749 -0.7911 1.6293 2.3496 44487TIP3 H243525 0.521 0.651 0.818 -0.3058 1.7960 2.1056 44488TIP3 OH243526 8.777 9.376 2.156 -0.3515 0.1489 -0.1805 44488TIP3 H143527 8.775 9.464 2.117 -1.5084 2.3784 4.2165 44488TIP3 H243528 8.686 9.359 2.182 0.4186 -0.4871 2.4693 44489TIP3 OH243529 8.165 7.651 2.679 0.0959 -0.7056 -0.0232 44489TIP3 H143530 8.180 7.735 2.723 0.6506 0.7453 -2.7410 44489TIP3 H243531 8.226 7.591 2.721 -2.0576 -0.5685 3.7574 44490TIP3 OH243532 1.666 4.307 19.239 -0.3430 -0.6024 0.0938 44490TIP3 H143533 1.570 4.305 19.245 -0.3703 -1.2960 -0.3736 44490TIP3 H243534 1.696 4.294 19.329 -0.6736 0.8693 0.4379 44491TIP3 OH243535 7.623 0.301 21.035 -0.7128 -0.1520 -0.7305 44491TIP3 H143536 7.643 0.394 21.037 0.5494 -0.3339 -2.3492 44491TIP3 H243537 7.598 0.284 20.944 0.3307 -1.6052 -0.7838 44492TIP3 OH243538 1.014 1.315 21.541 -0.0388 -0.0426 -0.1119 44492TIP3 H143539 1.027 1.338 21.449 1.0517 -1.3700 -0.3187 44492TIP3 H243540 1.038 1.394 21.589 0.3107 0.3620 -0.9314 44493TIP3 OH243541 2.241 2.512 2.747 0.0217 -0.0547 0.1630 44493TIP3 H143542 2.195 2.593 2.726 -0.6950 0.0001 1.8337 44493TIP3 H243543 2.195 2.445 2.697 -1.3754 0.1278 1.1545 44494TIP3 OH243544 7.104 11.304 2.170 0.2016 0.4603 -0.2116 44494TIP3 H143545 7.200 11.296 2.172 0.1183 -0.8645 -0.7106 44494TIP3 H243546 7.079 11.302 2.263 0.6757 1.3960 -0.0438 44495TIP3 OH243547 4.408 8.017 22.125 -0.1965 -0.0783 0.2536 44495TIP3 H143548 4.470 7.949 22.151 0.5765 0.6552 0.3741 44495TIP3 H243549 4.337 8.010 22.190 -0.3235 -1.0145 0.0299 44496TIP3 OH243550 8.407 3.950 19.366 -0.0858 0.4032 -0.1363 44496TIP3 H143551 8.317 3.965 19.397 -0.2187 -0.7813 0.1159 44496TIP3 H243552 8.462 3.989 19.434 -0.4063 0.7166 -0.0531 44497TIP3 OH243553 1.261 11.136 18.686 -0.6448 -0.0046 -0.5936 44497TIP3 H143554 1.176 11.175 18.670 -0.4632 0.5257 -0.2812 44497TIP3 H243555 1.318 11.175 18.619 -0.0460 1.6792 0.8117 44498TIP3 OH243556 6.584 7.600 1.773 0.2384 -0.1159 -0.3132 44498TIP3 H143557 6.590 7.563 1.684 0.3467 -1.4680 0.2285 44498TIP3 H243558 6.667 7.578 1.814 0.9361 2.1196 -0.4331 44499TIP3 OH243559 5.813 3.939 1.787 0.2686 -1.0462 0.3131 44499TIP3 H143560 5.805 3.849 1.756 1.5454 -1.5357 1.3072 44499TIP3 H243561 5.875 3.934 1.859 -0.7853 0.4054 1.3873 44500TIP3 OH243562 3.405 4.785 19.609 0.4755 0.1380 -0.2760 44500TIP3 H143563 3.356 4.865 19.588 0.0121 -0.1824 -0.4488 44500TIP3 H243564 3.337 4.723 19.638 0.8120 -0.2280 -0.2658 44501TIP3 OH243565 4.069 2.792 20.172 -0.1070 -0.2174 -0.6414 44501TIP3 H143566 4.003 2.824 20.111 1.5197 -2.3610 -3.8715 44501TIP3 H243567 4.120 2.870 20.195 -2.6690 1.1890 0.6844 44502TIP3 OH243568 2.373 3.085 19.738 0.1935 -0.3138 0.0653 44502TIP3 H143569 2.466 3.086 19.762 0.6997 -1.9191 -1.5883 44502TIP3 H243570 2.327 3.102 19.821 1.9283 -0.0043 1.0222 44503TIP3 OH243571 6.983 2.254 21.402 -0.1512 0.4353 0.3103 44503TIP3 H143572 7.008 2.293 21.485 -2.7207 -0.2379 1.5064 44503TIP3 H243573 7.041 2.180 21.390 0.9621 1.1860 0.9204 44504TIP3 OH243574 8.693 5.068 21.649 -0.5194 -0.0517 -0.3726 44504TIP3 H143575 8.679 5.153 21.606 -1.0503 0.6089 1.0391 44504TIP3 H243576 8.623 5.063 21.714 0.7611 -0.6197 1.0120 44505TIP3 OH243577 6.626 0.547 20.663 0.2226 -0.1575 0.0005 44505TIP3 H143578 6.565 0.480 20.694 -1.5275 1.2724 -0.2192 44505TIP3 H243579 6.693 0.552 20.732 -0.3943 -1.1412 0.6949 44506TIP3 OH243580 5.960 7.966 19.800 -0.0392 0.1138 0.1635 44506TIP3 H143581 5.938 8.006 19.884 0.1247 -0.4746 0.4961 44506TIP3 H243582 6.009 7.887 19.824 -1.1180 -0.7594 -0.4548 44507TIP3 OH243583 9.164 11.322 20.326 -0.1729 -0.4675 0.1894 44507TIP3 H143584 9.241 11.342 20.380 -0.6278 0.2832 0.5736 44507TIP3 H243585 9.132 11.407 20.297 -1.1648 -0.7406 0.4583 44508TIP3 OH243586 8.847 11.105 0.962 0.0680 -0.0113 0.0248 44508TIP3 H143587 8.918 11.044 0.984 0.2717 -0.2107 -1.0739 44508TIP3 H243588 8.783 11.050 0.916 0.0596 0.5056 -0.5996 44509TIP3 OH243589 7.213 6.405 4.157 -0.4053 -0.4781 -0.0582 44509TIP3 H143590 7.216 6.334 4.221 -0.1462 -0.3964 0.0245 44509TIP3 H243591 7.122 6.435 4.158 -0.2094 0.1238 0.9485 44510TIP3 OH243592 10.160 3.061 19.098 0.2043 0.3461 0.0333 44510TIP3 H143593 10.212 3.116 19.157 0.7488 -0.1422 0.0237 44510TIP3 H243594 10.220 3.040 19.026 -0.8691 2.1254 -1.4630 44511TIP3 OH243595 9.707 6.332 21.819 0.0341 -0.0290 -0.0168 44511TIP3 H143596 9.730 6.265 21.883 -2.1356 -1.6308 -0.7958 44511TIP3 H243597 9.758 6.408 21.845 0.6940 -1.2030 2.4263 44512TIP3 OH243598 10.072 8.503 21.042 -0.4768 0.4775 0.2168 44512TIP3 H143599 10.019 8.425 21.023 -1.3004 0.9747 0.4574 44512TIP3 H243600 10.053 8.524 21.133 -0.4405 1.1103 0.0806 44513TIP3 OH243601 1.211 11.024 20.101 -0.1623 0.0364 0.5628 44513TIP3 H143602 1.132 11.074 20.084 0.4976 1.0461 0.3806 44513TIP3 H243603 1.281 11.090 20.106 0.9119 -0.9354 -0.8003 44514TIP3 OH243604 7.376 2.805 2.505 0.2036 -0.2857 0.4411 44514TIP3 H143605 7.465 2.784 2.478 0.6840 0.2293 1.5855 44514TIP3 H243606 7.321 2.740 2.461 1.3663 -2.0869 1.5671 44515TIP3 OH243607 2.063 7.030 1.054 -0.0309 -0.5259 -0.2556 44515TIP3 H143608 2.065 7.063 1.144 0.1763 -1.3292 0.0439 44515TIP3 H243609 2.005 7.091 1.007 -0.4473 -0.3207 0.5107 44516TIP3 OH243610 9.720 3.658 22.480 0.5949 0.3074 -0.4556 44516TIP3 H143611 9.696 3.730 22.538 -2.1129 0.4711 -1.6365 44516TIP3 H243612 9.811 3.641 22.501 0.7711 2.7378 1.2750 44517TIP3 OH243613 8.682 5.451 20.585 -0.2786 0.5852 0.0648 44517TIP3 H143614 8.733 5.532 20.595 0.5261 0.0161 0.6511 44517TIP3 H243615 8.598 5.480 20.548 0.0343 1.6752 0.1789 44518TIP3 OH243616 9.650 1.319 1.483 -0.0427 0.0972 -0.6556 44518TIP3 H143617 9.630 1.248 1.422 -1.3597 1.0002 -1.3061 44518TIP3 H243618 9.746 1.317 1.490 0.0159 -1.0846 -1.4354 44519TIP3 OH243619 11.418 5.483 1.314 -0.1337 -0.4788 0.1914 44519TIP3 H143620 11.354 5.552 1.329 1.0992 0.9755 -1.0033 44519TIP3 H243621 11.500 5.518 1.348 -0.2285 -3.1808 3.8369 44520TIP3 OH243622 0.256 4.388 20.983 0.6144 0.2982 -0.1934 44520TIP3 H143623 0.336 4.367 20.935 0.1351 -0.9122 -0.5054 44520TIP3 H243624 0.281 4.382 21.075 1.0393 0.5739 -0.2913 44521TIP3 OH243625 2.788 0.594 0.505 -0.3398 0.3554 -0.7140 44521TIP3 H143626 2.813 0.636 0.423 0.7118 0.3849 -0.3992 44521TIP3 H243627 2.706 0.636 0.529 0.0739 1.3883 -1.0240 44522TIP3 OH243628 9.085 4.186 1.689 -0.2866 -0.0626 0.0060 44522TIP3 H143629 9.158 4.246 1.671 -0.3128 0.0935 0.4072 44522TIP3 H243630 9.079 4.132 1.610 -0.2512 0.4508 -0.3556 44523TIP3 OH243631 9.706 0.419 20.577 0.2773 0.5744 -0.2995 44523TIP3 H143632 9.735 0.464 20.498 -0.0646 0.7771 -0.3138 44523TIP3 H243633 9.633 0.472 20.609 0.4877 0.5552 0.2177 44524TIP3 OH243634 10.594 4.510 21.160 0.0317 -0.3789 0.2167 44524TIP3 H143635 10.687 4.528 21.147 0.0074 -0.6058 -0.2976 44524TIP3 H243636 10.558 4.507 21.071 -0.6003 0.3863 0.4346 44525TIP3 OH243637 0.051 3.903 0.097 0.1759 0.3350 0.2925 44525TIP3 H143638 -0.010 3.939 0.033 -0.5279 -0.4832 0.4798 44525TIP3 H243639 0.049 3.808 0.081 1.6022 0.3190 0.1371 44526TIP3 OH243640 9.392 10.344 2.002 0.1419 0.0432 -0.3583 44526TIP3 H143641 9.400 10.295 2.083 -0.8179 0.6828 0.1371 44526TIP3 H243642 9.342 10.287 1.944 2.0917 -1.0521 -1.0670 44527TIP3 OH243643 1.500 3.541 18.993 0.0394 -0.9752 -0.2485 44527TIP3 H143644 1.427 3.512 18.938 0.3851 -3.3350 0.4192 44527TIP3 H243645 1.552 3.462 19.007 1.3868 0.1202 1.3254 44528TIP3 OH243646 11.387 1.154 21.604 0.3296 0.3939 -0.1000 44528TIP3 H143647 11.455 1.140 21.539 0.3198 0.1873 -0.0664 44528TIP3 H243648 11.434 1.157 21.688 0.1560 -1.2860 0.0945 44529TIP3 OH243649 9.072 5.257 20.663 0.1909 0.0903 0.1648 44529TIP3 H143650 9.083 5.265 20.758 0.8722 0.9086 0.0320 44529TIP3 H243651 9.106 5.340 20.628 -2.2346 0.8135 -0.6541 44530TIP3 OH243652 7.198 10.917 0.334 0.2863 -0.2100 -0.4701 44530TIP3 H143653 7.107 10.937 0.313 0.5129 -1.0026 -2.4417 44530TIP3 H243654 7.195 10.827 0.367 0.3333 -0.1901 -0.4133 44531TIP3 OH243655 0.695 3.068 22.200 0.4681 0.6212 -0.8768 44531TIP3 H143656 0.765 3.003 22.192 -1.4861 -1.5184 -2.0744 44531TIP3 H243657 0.672 3.090 22.110 0.2291 2.0200 -0.4925 44532TIP3 OH243658 0.804 10.938 21.965 -0.2424 -0.0382 -0.1294 44532TIP3 H143659 0.798 11.013 22.023 -0.9208 0.0119 -0.2654 44532TIP3 H243660 0.855 10.874 22.015 -1.0992 -0.1208 0.6616 44533TIP3 OH243661 0.273 6.906 0.946 -0.2658 -0.2799 0.5008 44533TIP3 H143662 0.273 6.999 0.967 -0.8014 0.5052 -2.4965 44533TIP3 H243663 0.346 6.870 0.996 2.0098 2.4021 -0.5881 44534TIP3 OH243664 10.646 5.467 20.992 0.1403 0.2578 0.3934 44534TIP3 H143665 10.589 5.392 20.982 2.2486 -1.3307 -0.4628 44534TIP3 H243666 10.655 5.478 21.087 -0.5713 -0.2363 0.5244 44535TIP3 OH243667 9.631 10.436 0.223 -0.7654 0.0724 0.2022 44535TIP3 H143668 9.596 10.347 0.217 -1.4459 0.3245 0.3246 44535TIP3 H243669 9.669 10.441 0.310 -0.1753 -0.2929 -0.0309 44536TIP3 OH243670 10.445 2.738 1.213 -0.2638 0.3281 -0.0299 44536TIP3 H143671 10.370 2.679 1.210 0.1389 -0.1729 -0.8581 44536TIP3 H243672 10.480 2.728 1.301 0.3179 -1.3771 -0.4107 44537TIP3 OH243673 7.593 1.201 0.726 0.1074 0.3845 -0.4516 44537TIP3 H143674 7.576 1.272 0.665 1.0595 1.4656 0.4903 44537TIP3 H243675 7.509 1.185 0.770 -0.1610 0.7939 -0.8113 44538TIP3 OH243676 0.500 9.374 0.482 -0.3006 0.8288 0.0145 44538TIP3 H143677 0.458 9.441 0.427 -0.4851 -0.9564 -2.1687 44538TIP3 H243678 0.582 9.354 0.437 0.0324 0.0047 0.9534 44539TIP3 OH243679 2.486 3.054 0.876 0.0764 0.1996 -0.8615 44539TIP3 H143680 2.427 3.128 0.892 0.5510 0.7320 -1.4851 44539TIP3 H243681 2.564 3.094 0.836 0.9856 -0.4438 0.2178 44540TIP3 OH243682 4.300 4.683 21.376 -0.8026 0.4079 0.3781 44540TIP3 H143683 4.213 4.684 21.336 -0.8658 -3.4532 0.0465 44540TIP3 H243684 4.283 4.665 21.469 -0.3560 0.4363 0.4688 44541TIP3 OH243685 1.325 6.677 19.055 -0.1197 0.0100 0.1154 44541TIP3 H143686 1.330 6.582 19.064 -0.4453 -0.1003 -0.7884 44541TIP3 H243687 1.380 6.697 18.980 -0.7636 0.4358 -0.2566 44542TIP3 OH243688 10.965 8.664 19.191 -0.3641 0.1925 -0.2307 44542TIP3 H143689 11.059 8.658 19.176 -0.4813 -0.8252 -0.6160 44542TIP3 H243690 10.953 8.636 19.282 -0.3250 0.1000 -0.2547 44543TIP3 OH243691 11.478 10.915 21.321 0.0684 -0.0942 -0.7061 44543TIP3 H143692 11.486 11.011 21.319 1.1467 -0.1616 -0.3982 44543TIP3 H243693 11.509 10.887 21.234 -0.0768 -0.1715 -0.7331 44544TIP3 OH243694 8.458 3.765 3.217 -0.5045 0.4638 -0.5173 44544TIP3 H143695 8.433 3.791 3.305 -2.0237 -0.2600 -0.6924 44544TIP3 H243696 8.387 3.706 3.188 0.1842 0.3180 -2.0346 44545TIP3 OH243697 1.805 4.241 3.355 -0.2778 0.3248 -0.2691 44545TIP3 H143698 1.721 4.279 3.377 -0.0336 0.8014 -0.1514 44545TIP3 H243699 1.856 4.313 3.318 0.2588 0.1715 0.1489 44546TIP3 OH243700 3.033 0.372 20.367 0.0110 -0.0226 0.3653 44546TIP3 H143701 2.954 0.320 20.353 -0.6651 0.7771 1.0358 44546TIP3 H243702 3.052 0.363 20.461 0.3470 0.2797 0.3306 44547TIP3 OH243703 11.278 2.657 20.741 0.3107 -0.2756 0.6705 44547TIP3 H143704 11.351 2.610 20.781 0.2865 0.2359 1.3222 44547TIP3 H243705 11.253 2.723 20.805 -3.4634 -3.0147 2.3186 44548TIP3 OH243706 7.980 3.428 18.797 0.0362 0.4368 0.1652 44548TIP3 H143707 8.029 3.432 18.715 1.6362 0.6832 1.0897 44548TIP3 H243708 7.975 3.335 18.818 -0.4109 0.3707 -0.2077 44549TIP3 OH243709 11.032 7.069 22.177 0.4131 0.4955 -0.2287 44549TIP3 H143710 11.091 7.130 22.221 0.4256 0.7627 -0.6073 44549TIP3 H243711 10.974 7.125 22.126 -0.3074 0.2499 0.3021 44550TIP3 OH243712 11.218 1.806 1.474 0.2825 -0.2653 0.0958 44550TIP3 H143713 11.237 1.791 1.381 -0.7897 0.1860 -0.2219 44550TIP3 H243714 11.285 1.757 1.521 2.2690 1.3532 -0.8910 44551TIP3 OH243715 7.443 9.218 3.186 0.2932 0.0668 -0.1338 44551TIP3 H143716 7.413 9.163 3.114 -1.9821 0.5291 0.3876 44551TIP3 H243717 7.402 9.303 3.171 1.2015 0.7076 0.7743 44552TIP3 OH243718 5.715 0.783 0.495 0.6307 -0.1057 -0.2980 44552TIP3 H143719 5.650 0.731 0.448 0.0941 0.6458 -0.4096 44552TIP3 H243720 5.710 0.753 0.585 -1.1790 1.1841 0.0726 44553TIP3 OH243721 10.160 0.023 21.817 -0.0147 0.2568 -0.0672 44553TIP3 H143722 10.234 0.070 21.855 0.9409 -1.2746 0.0297 44553TIP3 H243723 10.174 0.030 21.722 -0.0934 0.4884 -0.0644 44554TIP3 OH243724 7.665 9.469 20.940 -0.3352 0.0328 -0.4531 44554TIP3 H143725 7.755 9.440 20.956 -0.6449 -0.1964 1.0528 44554TIP3 H243726 7.657 9.550 20.990 -1.5579 -1.0386 1.1906 44555TIP3 OH243727 8.653 5.233 22.262 0.2186 0.0052 0.6543 44555TIP3 H143728 8.566 5.272 22.262 -0.1711 -0.8222 -0.3580 44555TIP3 H243729 8.648 5.161 22.326 0.6072 0.8567 1.6780 44556TIP3 OH243730 8.209 5.535 0.618 0.4203 0.5493 0.6657 44556TIP3 H143731 8.128 5.509 0.576 0.7990 1.0615 -0.4077 44556TIP3 H243732 8.181 5.591 0.690 -0.1666 1.0317 0.0729 44557TIP3 OH243733 6.584 3.096 20.845 0.4469 0.5914 -0.1016 44557TIP3 H143734 6.670 3.133 20.863 0.6680 -0.5442 1.2730 44557TIP3 H243735 6.529 3.172 20.825 1.5104 1.4145 0.0306 44558TIP3 OH243736 4.250 4.152 20.686 -0.0474 0.3802 -0.4481 44558TIP3 H143737 4.225 4.064 20.713 -1.6955 1.2161 0.9889 44558TIP3 H243738 4.326 4.174 20.740 1.4799 -0.7584 -2.0574 44559TIP3 OH243739 5.742 6.031 1.697 -0.1412 -0.0907 0.4048 44559TIP3 H143740 5.688 6.046 1.620 0.7223 -0.3292 -0.2672 44559TIP3 H243741 5.689 5.976 1.754 -1.2574 1.0548 0.5314 44560TIP3 OH243742 8.646 8.844 2.269 0.3227 -0.2043 -0.4199 44560TIP3 H143743 8.699 8.797 2.333 -0.8381 -0.8130 0.1146 44560TIP3 H243744 8.679 8.814 2.184 0.2300 -1.2575 -0.0876 44561TIP3 OH243745 7.185 0.425 19.009 0.6262 -0.3156 -0.9982 44561TIP3 H143746 7.115 0.430 19.073 1.7854 0.3625 0.2592 44561TIP3 H243747 7.146 0.459 18.928 0.0705 2.1070 0.2013 44562TIP3 OH243748 5.137 4.344 19.586 0.0091 -0.1533 0.1204 44562TIP3 H143749 5.145 4.287 19.662 0.2261 -0.4910 -0.1490 44562TIP3 H243750 5.226 4.352 19.552 -0.0958 -0.0725 -0.1431 44563TIP3 OH243751 1.580 2.389 1.715 -0.1978 -0.3621 -0.1020 44563TIP3 H143752 1.562 2.375 1.808 -0.6596 0.4203 -0.0653 44563TIP3 H243753 1.513 2.336 1.671 -0.9932 0.5136 0.0264 44564TIP3 OH243754 1.187 10.387 22.156 -0.1375 0.2820 -0.2062 44564TIP3 H143755 1.163 10.479 22.158 -0.4722 0.2030 -0.5717 44564TIP3 H243756 1.149 10.350 22.236 -1.3135 0.1415 -0.8076 44565TIP3 OH243757 0.260 0.878 19.065 0.7467 0.4536 -0.2901 44565TIP3 H143758 0.307 0.796 19.055 -0.4102 -0.1920 -0.6248 44565TIP3 H243759 0.191 0.875 18.999 -1.4267 0.1561 1.8463 44566TIP3 OH243760 2.828 11.271 22.484 0.4216 -0.4039 -0.1730 44566TIP3 H143761 2.770 11.276 22.560 2.0163 -0.2783 1.0881 44566TIP3 H243762 2.885 11.348 22.493 3.5539 -2.6608 1.0489 44567TIP3 OH243763 1.531 1.744 20.206 0.0918 -0.2180 -0.1498 44567TIP3 H143764 1.471 1.763 20.134 -1.2734 -0.7854 0.7854 44567TIP3 H243765 1.565 1.657 20.186 -0.0705 -0.2596 -0.2500 44568TIP3 OH243766 1.151 5.554 20.413 0.2733 0.3831 0.4941 44568TIP3 H143767 1.177 5.540 20.322 1.8705 1.1712 0.7954 44568TIP3 H243768 1.160 5.469 20.454 -0.9198 -0.0864 -0.1696 44569TIP3 OH243769 4.213 0.033 21.417 -0.4013 0.1885 -0.1045 44569TIP3 H143770 4.181 -0.057 21.427 1.6272 -0.3934 2.0626 44569TIP3 H243771 4.274 0.028 21.344 -2.3032 0.4969 -1.8068 44570TIP3 OH243772 9.459 6.469 21.151 -0.2883 -0.1747 0.0841 44570TIP3 H143773 9.550 6.470 21.123 0.0260 0.9186 1.1016 44570TIP3 H243774 9.461 6.495 21.243 -1.5235 -1.3336 0.4745 44571TIP3 OH243775 7.536 5.162 19.595 -0.6239 -0.4694 0.4199 44571TIP3 H143776 7.559 5.142 19.504 -0.2111 -0.2849 0.4841 44571TIP3 H243777 7.562 5.084 19.643 0.4764 -0.0168 0.5852 44572TIP3 OH243778 3.222 5.530 2.683 0.1241 0.3773 0.4838 44572TIP3 H143779 3.190 5.470 2.750 -2.5088 -0.4056 -1.3372 44572TIP3 H243780 3.309 5.497 2.661 -0.1781 -1.1353 1.4227 44573TIP3 OH243781 2.180 3.091 22.055 -0.0893 -0.8858 0.4340 44573TIP3 H143782 2.195 3.062 22.146 -0.9563 0.8366 1.1644 44573TIP3 H243783 2.254 3.054 22.007 1.3977 -0.3747 2.1822 44574TIP3 OH243784 6.016 1.169 20.263 -0.4356 -0.1794 0.2494 44574TIP3 H143785 6.000 1.195 20.173 -3.0922 -0.1461 0.6507 44574TIP3 H243786 6.089 1.107 20.258 -0.9885 -0.7312 -2.0074 44575TIP3 OH243787 8.315 0.894 2.619 -0.0237 -0.0459 -0.1287 44575TIP3 H143788 8.295 0.906 2.526 0.3790 -0.9928 -0.3543 44575TIP3 H243789 8.251 0.949 2.664 -0.0075 0.6917 -0.9732 44576TIP3 OH243790 4.239 9.376 19.776 0.3932 0.0922 -0.6480 44576TIP3 H143791 4.307 9.382 19.842 0.0623 -1.6203 -0.1017 44576TIP3 H243792 4.157 9.369 19.825 0.0864 -0.5619 -1.2225 44577TIP3 OH243793 6.501 11.326 0.163 -0.5090 0.2628 -0.6271 44577TIP3 H143794 6.552 11.385 0.218 -1.1847 -0.1141 0.4309 44577TIP3 H243795 6.409 11.349 0.181 -0.7505 0.0334 -1.4943 44578TIP3 OH243796 10.006 3.887 1.562 0.1708 -0.0214 0.1357 44578TIP3 H143797 10.097 3.857 1.565 0.1990 0.1092 1.0863 44578TIP3 H243798 9.999 3.948 1.636 -0.8962 -0.6134 0.5405 44579TIP3 OH243799 0.851 0.715 0.945 0.1680 0.2387 -0.2091 44579TIP3 H143800 0.937 0.695 0.907 0.0504 0.5731 -0.6720 44579TIP3 H243801 0.789 0.690 0.876 -0.0684 0.5944 -0.1248 44580TIP3 OH243802 10.385 9.814 2.875 0.6507 0.2573 0.4687 44580TIP3 H143803 10.444 9.889 2.863 -0.4801 0.9492 -1.2119 44580TIP3 H243804 10.419 9.747 2.815 0.2212 0.3698 0.0881 44581TIP3 OH243805 9.806 4.738 21.049 0.1369 0.2181 -0.2733 44581TIP3 H143806 9.738 4.804 21.036 -0.2746 -0.5391 -2.3421 44581TIP3 H243807 9.760 4.662 21.085 -0.6994 -1.0859 -3.6820 44582TIP3 OH243808 3.656 8.169 20.780 0.0723 0.3730 -0.2809 44582TIP3 H143809 3.629 8.078 20.790 1.4051 -0.0267 -0.1001 44582TIP3 H243810 3.703 8.171 20.696 -0.4538 1.0298 -0.5746 44583TIP3 OH243811 10.500 7.430 18.384 -0.6329 0.0227 -0.0469 44583TIP3 H143812 10.507 7.351 18.437 -0.3878 0.4901 0.6280 44583TIP3 H243813 10.409 7.458 18.394 0.1040 1.8221 2.6721 44584TIP3 OH243814 2.366 11.338 19.050 0.3319 0.3685 -0.1002 44584TIP3 H143815 2.279 11.366 19.023 0.4783 1.0621 0.1355 44584TIP3 H243816 2.363 11.243 19.045 -0.4985 0.3804 0.1099 44585TIP3 OH243817 0.175 8.129 20.852 -0.4915 0.8826 0.3604 44585TIP3 H143818 0.150 8.150 20.942 -2.6190 2.6210 -0.5462 44585TIP3 H243819 0.094 8.137 20.802 0.5953 -0.2280 -1.7043 44586TIP3 OH243820 4.822 5.166 2.148 0.1506 -0.2446 -0.0059 44586TIP3 H143821 4.882 5.155 2.074 -0.7249 0.2661 -0.8201 44586TIP3 H243822 4.740 5.196 2.108 -0.5477 -0.5995 1.1114 44587TIP3 OH243823 5.355 5.010 1.114 0.2730 -0.5661 0.0612 44587TIP3 H143824 5.381 4.941 1.174 0.2569 -0.7039 -0.0875 44587TIP3 H243825 5.415 5.002 1.040 -0.5563 -1.2778 -0.5625 44588TIP3 OH243826 1.684 1.836 3.876 -0.0543 0.2911 -0.2976 44588TIP3 H143827 1.679 1.752 3.831 -1.2458 0.9166 -1.4241 44588TIP3 H243828 1.693 1.814 3.969 2.2787 -1.0417 -0.7737 44589TIP3 OH243829 6.249 9.867 20.054 0.1043 -0.4978 0.2252 44589TIP3 H143830 6.194 9.931 20.009 -0.1147 -0.7242 0.1627 44589TIP3 H243831 6.206 9.854 20.139 -2.0913 -3.3492 -1.1269 44590TIP3 OH243832 6.810 8.041 20.197 0.0918 -0.4856 0.4298 44590TIP3 H143833 6.754 7.980 20.245 0.5934 -0.8055 0.6189 44590TIP3 H243834 6.896 8.030 20.237 0.7888 -1.5847 -1.3043 44591TIP3 OH243835 4.756 9.772 0.347 -0.3209 0.0017 -0.1933 44591TIP3 H143836 4.812 9.782 0.270 -0.2891 -0.9983 -0.3026 44591TIP3 H243837 4.681 9.829 0.330 0.1743 0.5761 -0.4945 44592TIP3 OH243838 1.634 3.570 2.726 -0.6871 -0.7926 -0.1063 44592TIP3 H143839 1.577 3.582 2.650 -2.5542 -2.2403 0.9664 44592TIP3 H243840 1.603 3.489 2.767 1.0699 -0.7235 1.5099 44593TIP3 OH243841 4.034 3.166 22.210 0.2309 0.0568 0.3776 44593TIP3 H143842 4.011 3.073 22.216 1.5899 -0.3532 -0.2565 44593TIP3 H243843 4.104 3.169 22.145 0.0437 1.5699 0.2046 44594TIP3 OH243844 9.061 3.635 22.275 0.1929 0.2859 -0.3537 44594TIP3 H143845 9.128 3.648 22.209 0.7247 1.0143 0.3062 44594TIP3 H243846 9.060 3.541 22.291 -1.0734 -0.1362 -2.5396 44595TIP3 OH243847 7.125 6.927 20.569 0.2918 -0.4371 0.3529 44595TIP3 H143848 7.033 6.904 20.560 0.2855 -0.1768 -0.2781 44595TIP3 H243849 7.157 6.873 20.641 -0.7453 0.6287 1.6548 44596TIP3 OH243850 3.934 3.707 21.233 0.1636 0.3986 -0.8734 44596TIP3 H143851 3.899 3.650 21.302 1.2089 -0.1443 -0.7612 44596TIP3 H243852 3.857 3.739 21.187 -0.5579 0.6394 0.4392 44597TIP3 OH243853 4.067 0.726 2.622 0.5682 -0.2400 -0.3425 44597TIP3 H143854 4.056 0.736 2.716 2.1036 -1.4643 0.0082 44597TIP3 H243855 4.079 0.631 2.609 -1.1849 -0.3196 -1.9728 44598TIP3 OH243856 8.109 10.663 3.106 -0.2324 -0.0273 0.3215 44598TIP3 H143857 8.185 10.720 3.107 1.1175 -1.7496 0.2559 44598TIP3 H243858 8.075 10.667 3.195 -0.8742 1.7230 0.0396 44599TIP3 OH243859 2.311 1.922 18.717 0.3144 0.0795 -0.0427 44599TIP3 H143860 2.349 1.925 18.629 0.0508 -0.6602 -0.1859 44599TIP3 H243861 2.227 1.967 18.709 0.7603 0.9489 0.0778 44600TIP3 OH243862 7.593 2.387 19.863 0.5457 -0.1677 -0.3163 44600TIP3 H143863 7.628 2.319 19.920 1.1510 0.4936 0.1242 44600TIP3 H243864 7.593 2.466 19.917 0.4132 0.3046 -0.9939 44601TIP3 OH243865 3.058 6.634 21.123 -0.4023 0.1336 -0.1661 44601TIP3 H143866 3.094 6.718 21.092 -0.7251 -0.0137 -0.9445 44601TIP3 H243867 2.970 6.656 21.154 -1.3676 -0.2801 -2.4461 44602TIP3 OH243868 0.951 5.814 19.189 0.7668 0.8766 0.5052 44602TIP3 H143869 0.872 5.862 19.167 1.9342 2.1359 -1.1755 44602TIP3 H243870 0.966 5.757 19.113 -0.3029 -1.9031 2.2240 44603TIP3 OH243871 10.915 3.325 21.398 -0.1040 -0.3920 -0.4324 44603TIP3 H143872 10.847 3.372 21.445 1.1213 0.5433 0.4931 44603TIP3 H243873 10.869 3.258 21.348 -1.5086 -1.3843 2.0075 44604TIP3 OH243874 8.115 7.918 1.737 0.1318 0.8403 -0.7040 44604TIP3 H143875 8.171 7.866 1.679 0.9934 0.4250 0.4603 44604TIP3 H243876 8.029 7.877 1.729 0.7520 -0.7347 0.0680 44605TIP3 OH243877 2.430 6.351 19.837 0.1159 -0.2545 0.0666 44605TIP3 H143878 2.345 6.387 19.865 -0.3241 -2.2544 1.5509 44605TIP3 H243879 2.408 6.293 19.764 0.5861 1.0576 -1.1610 44606TIP3 OH243880 11.132 9.459 18.742 -0.5275 -0.4257 -0.7720 44606TIP3 H143881 11.137 9.472 18.647 1.5049 0.8093 -0.5595 44606TIP3 H243882 11.040 9.439 18.759 -0.7050 -2.0183 -3.1439 44607TIP3 OH243883 7.693 8.752 19.084 -0.4321 0.2540 -0.2700 44607TIP3 H143884 7.675 8.789 18.998 -1.1902 0.9547 0.1668 44607TIP3 H243885 7.788 8.754 19.092 -0.4167 1.4011 -0.5772 44608TIP3 OH243886 5.668 7.002 19.673 0.1946 0.0724 -0.2232 44608TIP3 H143887 5.637 6.912 19.665 -0.3269 0.3677 -1.7866 44608TIP3 H243888 5.760 6.999 19.649 0.4111 -0.1616 0.5852 44609TIP3 OH243889 10.410 10.646 22.470 0.3706 0.1677 0.2464 44609TIP3 H143890 10.479 10.712 22.470 2.0747 -1.3274 -3.1377 44609TIP3 H243891 10.370 10.653 22.383 -0.4540 -2.1350 0.3711 44610TIP3 OH243892 6.297 5.040 2.066 0.1083 1.1195 -0.2364 44610TIP3 H143893 6.329 5.079 2.147 -0.2437 0.3923 0.2580 44610TIP3 H243894 6.238 5.106 2.030 -0.3044 1.1533 0.4788 44611TIP3 OH243895 2.020 9.237 19.041 0.1043 -0.2068 0.2915 44611TIP3 H143896 2.029 9.302 18.972 0.3246 -0.5176 0.0272 44611TIP3 H243897 1.943 9.265 19.091 1.1495 1.2013 1.1861 44612TIP3 OH243898 4.517 4.311 20.125 1.3118 -0.3038 -0.0358 44612TIP3 H143899 4.509 4.339 20.034 -0.5231 1.4670 0.5928 44612TIP3 H243900 4.593 4.358 20.159 -0.0844 1.9298 0.2317 44613TIP3 OH243901 1.067 1.562 21.654 -0.9187 0.3920 -0.0736 44613TIP3 H143902 1.097 1.617 21.727 0.3903 -1.2208 0.6738 44613TIP3 H243903 0.995 1.611 21.615 0.8124 3.1264 -0.0974 44614TIP3 OH243904 0.100 9.669 22.152 0.4571 0.1190 0.2432 44614TIP3 H143905 0.069 9.740 22.096 2.2208 -0.0268 -0.9789 44614TIP3 H243906 0.183 9.641 22.113 0.7413 -1.3604 1.7771 44615TIP3 OH243907 5.563 5.053 21.082 -0.7797 -0.1292 0.3050 44615TIP3 H143908 5.616 5.099 21.016 0.3344 -1.3893 0.2602 44615TIP3 H243909 5.544 5.119 21.148 -0.5397 0.7645 -0.4967 44616TIP3 OH243910 1.285 6.394 21.787 -0.3709 0.1511 0.0756 44616TIP3 H143911 1.238 6.437 21.716 1.1781 0.7266 -0.6523 44616TIP3 H243912 1.260 6.443 21.866 -2.0185 -0.4230 -0.0422 44617TIP3 OH243913 6.066 8.684 2.406 -0.0599 -0.8971 -0.1436 44617TIP3 H143914 6.052 8.766 2.453 1.4189 -0.1381 -0.9358 44617TIP3 H243915 6.160 8.668 2.413 -0.4965 -3.3817 1.2821 44618TIP3 OH243916 5.561 5.548 20.535 0.3141 0.3032 0.0276 44618TIP3 H143917 5.651 5.517 20.545 -0.0376 -0.2967 1.4178 44618TIP3 H243918 5.520 5.531 20.619 -1.5744 -0.9266 -1.0772 44619TIP3 OH243919 6.527 5.659 2.601 0.2213 0.0401 -0.0175 44619TIP3 H143920 6.515 5.729 2.537 -1.2640 0.4128 0.6212 44619TIP3 H243921 6.601 5.609 2.568 -1.2766 -0.5808 -2.8081 44620TIP3 OH243922 6.880 8.398 3.866 -0.5496 0.3946 0.0795 44620TIP3 H143923 6.875 8.303 3.851 2.0496 -0.2309 2.2263 44620TIP3 H243924 6.851 8.437 3.784 -2.3738 -2.2208 -0.6604 44621TIP3 OH243925 3.191 9.693 21.739 -0.1311 -0.0548 -0.3394 44621TIP3 H143926 3.110 9.672 21.692 -1.0541 0.7991 0.8246 44621TIP3 H243927 3.185 9.643 21.820 -1.3504 2.9004 1.5125 44622TIP3 OH243928 1.302 2.624 18.271 0.2333 0.2762 -0.0322 44622TIP3 H143929 1.213 2.608 18.302 -0.6764 1.3466 -1.9570 44622TIP3 H243930 1.350 2.545 18.296 -2.0444 -1.8393 -1.7743 44623TIP3 OH243931 11.471 6.072 21.092 -0.3428 0.5444 0.0451 44623TIP3 H143932 11.428 6.055 21.176 0.9112 -0.3640 0.5461 44623TIP3 H243933 11.496 5.985 21.061 -0.6512 0.8861 -1.2154 44624TIP3 OH243934 11.257 5.362 22.128 -1.0106 -0.0456 -0.6145 44624TIP3 H143935 11.213 5.346 22.045 2.1679 2.5000 -3.1040 44624TIP3 H243936 11.264 5.458 22.133 0.3973 -0.1877 1.7141 44625TIP3 OH243937 1.784 3.176 21.098 0.0660 -0.4631 -0.1085 44625TIP3 H143938 1.782 3.081 21.088 -0.4553 -0.5043 0.3587 44625TIP3 H243939 1.756 3.209 21.013 -0.4474 -0.7419 -0.0521 44626TIP3 OH243940 0.777 2.824 20.019 -0.0831 0.2847 0.5428 44626TIP3 H143941 0.826 2.770 19.957 -1.1705 0.8809 -0.8893 44626TIP3 H243942 0.844 2.862 20.076 0.9552 -0.2582 -0.2875 44627TIP3 OH243943 1.017 3.925 20.365 -0.0833 -0.1987 -0.0331 44627TIP3 H143944 0.929 3.888 20.353 -0.1517 0.0654 -0.3579 44627TIP3 H243945 1.057 3.870 20.432 -0.4241 -0.4494 -0.0332 44628TIP3 OH243946 3.385 7.259 0.452 -0.0493 0.6360 0.2287 44628TIP3 H143947 3.337 7.318 0.394 0.1687 -0.1892 -0.8258 44628TIP3 H243948 3.430 7.317 0.513 -1.5348 1.4669 0.5836 44629TIP3 OH243949 4.782 11.376 2.520 0.0283 -0.1687 0.1676 44629TIP3 H143950 4.790 11.447 2.584 0.5701 -0.4339 0.4029 44629TIP3 H243951 4.855 11.391 2.459 1.7309 -1.9126 1.6220 44630TIP3 OH243952 11.439 8.182 22.221 0.1334 -0.1470 0.0424 44630TIP3 H143953 11.453 8.167 22.315 1.3642 -1.9606 -0.3701 44630TIP3 H243954 11.484 8.109 22.179 -0.6845 0.4544 -1.9634 44631TIP3 OH243955 10.827 8.145 2.223 -0.4224 0.3387 0.0546 44631TIP3 H143956 10.732 8.141 2.214 -0.4927 -0.5765 1.0479 44631TIP3 H243957 10.854 8.054 2.233 0.4793 0.6447 0.4800 44632TIP3 OH243958 1.547 2.827 19.163 0.1594 0.2843 0.2566 44632TIP3 H143959 1.533 2.895 19.230 -0.0103 0.4782 0.0270 44632TIP3 H243960 1.486 2.757 19.187 -0.0343 0.4317 0.2013 44633TIP3 OH243961 6.663 6.147 19.145 0.2920 -0.3858 -0.2195 44633TIP3 H143962 6.742 6.094 19.137 0.6848 0.2279 -0.5159 44633TIP3 H243963 6.632 6.132 19.234 -0.5373 -2.3688 -0.7998 44634TIP3 OH243964 7.862 4.125 20.388 -0.3089 -0.1338 0.4580 44634TIP3 H143965 7.778 4.082 20.372 0.2659 -1.2303 0.2879 44634TIP3 H243966 7.842 4.196 20.449 -1.5802 0.4803 -0.6247 44635TIP3 OH243967 6.156 5.442 4.187 0.2240 0.0083 -0.6180 44635TIP3 H143968 6.094 5.468 4.118 0.6112 -0.8642 -1.3103 44635TIP3 H243969 6.137 5.502 4.259 -2.5149 -1.1835 -0.2067 44636TIP3 OH243970 7.517 2.576 2.209 0.6174 -0.4015 0.1975 44636TIP3 H143971 7.554 2.648 2.261 -0.1403 -0.1166 0.3484 44636TIP3 H243972 7.514 2.610 2.120 0.9137 -0.5051 0.1454 44637TIP3 OH243973 1.985 0.265 1.111 0.2497 0.2390 0.3615 44637TIP3 H143974 2.067 0.299 1.076 1.0792 -0.8283 1.1875 44637TIP3 H243975 1.929 0.254 1.034 2.0732 -2.2185 -0.7760 44638TIP3 OH243976 9.318 4.865 20.674 -0.2656 -0.3884 -0.0502 44638TIP3 H143977 9.325 4.929 20.745 0.7807 0.7036 -1.0765 44638TIP3 H243978 9.306 4.919 20.595 0.6726 -1.4475 -0.9490 44639TIP3 OH243979 4.674 10.539 18.715 0.2978 0.2965 0.3215 44639TIP3 H143980 4.579 10.549 18.716 0.0371 -1.3685 -1.2233 44639TIP3 H243981 4.708 10.628 18.720 -1.3614 0.9841 -0.0106 44640TIP3 OH243982 2.174 9.780 0.768 0.2598 -0.4998 0.0433 44640TIP3 H143983 2.141 9.802 0.681 -1.4911 1.1601 1.0356 44640TIP3 H243984 2.203 9.689 0.761 1.4916 -0.0050 -2.5924 44641TIP3 OH243985 3.775 7.186 0.254 0.0313 0.1550 -0.0275 44641TIP3 H143986 3.789 7.095 0.282 -1.3383 -0.3420 -0.8955 44641TIP3 H243987 3.858 7.211 0.212 0.6522 -0.4528 0.7973 44642TIP3 OH243988 7.181 2.330 21.609 0.1757 0.2004 0.1446 44642TIP3 H143989 7.225 2.397 21.557 -0.5024 0.6891 0.1854 44642TIP3 H243990 7.232 2.325 21.690 0.1739 0.7479 0.1833 44643TIP3 OH243991 3.703 3.836 19.555 0.5436 -0.3381 0.2315 44643TIP3 H143992 3.798 3.836 19.546 0.6623 0.9807 1.1688 44643TIP3 H243993 3.686 3.892 19.631 -0.8752 -2.0871 1.2975 44644TIP3 OH243994 6.716 6.378 3.697 -0.0567 -0.4854 -0.4143 44644TIP3 H143995 6.633 6.372 3.743 0.5085 1.1743 0.9047 44644TIP3 H243996 6.721 6.469 3.667 1.7931 -0.2107 0.5693 44645TIP3 OH243997 8.668 9.685 2.336 0.0406 0.1441 -0.0587 44645TIP3 H143998 8.737 9.727 2.284 -1.5970 2.1007 -0.8039 44645TIP3 H243999 8.623 9.627 2.274 0.7268 -0.8168 0.3214 44646TIP3 OH244000 8.822 8.195 21.036 -0.1297 0.0808 0.7385 44646TIP3 H144001 8.861 8.235 20.958 -0.1841 0.9397 1.1430 44646TIP3 H244002 8.879 8.121 21.056 0.5717 0.5692 0.5773 44647TIP3 OH244003 4.275 6.313 20.811 -0.0288 0.7573 -0.3053 44647TIP3 H144004 4.218 6.255 20.761 -2.2215 1.5706 1.1278 44647TIP3 H244005 4.291 6.267 20.893 2.3606 0.0754 -1.0592 44648TIP3 OH244006 8.149 6.023 19.549 0.1996 -0.0317 0.1168 44648TIP3 H144007 8.215 6.001 19.483 -0.7085 -0.1023 -0.7901 44648TIP3 H244008 8.138 6.118 19.541 -0.7888 -0.1986 -0.7022 44649TIP3 OH244009 2.930 1.557 1.865 0.6801 -0.6644 0.6259 44649TIP3 H144010 2.952 1.592 1.778 -0.7129 -0.2919 0.3982 44649TIP3 H244011 2.970 1.470 1.867 1.4503 -0.3352 -0.0622 44650TIP3 OH244012 7.172 3.957 2.481 0.3409 0.0308 0.0619 44650TIP3 H144013 7.129 3.903 2.414 -2.1132 0.3685 1.2387 44650TIP3 H244014 7.163 3.906 2.562 0.4010 0.9956 0.6908 44651TIP3 OH244015 2.173 9.870 20.317 0.3461 -0.0709 0.6507 44651TIP3 H144016 2.177 9.903 20.228 0.2643 0.3288 0.7926 44651TIP3 H244017 2.265 9.864 20.344 0.3618 3.4572 1.8528 44652TIP3 OH244018 5.213 10.918 3.166 -0.8290 -0.1089 -0.0743 44652TIP3 H144019 5.295 10.946 3.124 -0.3737 -0.0829 0.8128 44652TIP3 H244020 5.145 10.957 3.111 -0.2271 1.1102 -0.0067 44653TIP3 OH244021 1.141 1.703 20.612 -1.0471 -0.1514 0.1047 44653TIP3 H144022 1.189 1.711 20.695 -2.4229 1.7860 0.7613 44653TIP3 H244023 1.204 1.661 20.553 1.3025 1.7246 1.0850 44654TIP3 OH244024 5.810 9.444 20.333 0.2024 -0.1268 0.0562 44654TIP3 H144025 5.826 9.425 20.241 1.2391 -1.8466 0.5360 44654TIP3 H244026 5.897 9.455 20.371 -0.2315 1.0912 0.7535 44655TIP3 OH244027 9.900 3.705 20.567 -0.5822 -0.5443 -0.0474 44655TIP3 H144028 9.887 3.692 20.473 0.0335 -2.8134 0.1198 44655TIP3 H244029 9.884 3.618 20.605 3.0873 -0.7108 1.4589 44656TIP3 OH244030 6.473 2.172 21.214 -0.0143 0.0655 -0.5171 44656TIP3 H144031 6.379 2.184 21.230 -0.5062 -1.8089 -1.6804 44656TIP3 H244032 6.484 2.189 21.120 0.5543 -0.9902 -0.6546 44657TIP3 OH244033 2.636 0.576 19.114 0.2595 0.6516 -0.1070 44657TIP3 H144034 2.635 0.505 19.050 -0.0790 0.3068 0.2745 44657TIP3 H244035 2.626 0.533 19.198 1.3940 1.0423 0.2437 44658TIP3 OH244036 8.692 4.251 19.263 0.8677 0.0213 1.0451 44658TIP3 H144037 8.633 4.183 19.231 1.7617 -1.4142 2.3160 44658TIP3 H244038 8.757 4.260 19.194 0.3810 0.0663 0.5846 44659TIP3 OH244039 4.064 9.705 20.878 0.4300 0.0518 0.4798 44659TIP3 H144040 4.112 9.781 20.913 2.1187 -0.1909 -1.1433 44659TIP3 H244041 4.081 9.708 20.784 1.6124 -3.0186 0.4983 44660TIP3 OH244042 1.088 10.432 2.113 0.1645 0.0276 0.0756 44660TIP3 H144043 1.057 10.494 2.180 1.5816 -0.5214 1.2897 44660TIP3 H244044 1.133 10.364 2.163 -0.4459 -1.4486 -1.3130 44661TIP3 OH244045 7.841 6.149 20.690 -0.2867 0.1725 0.1298 44661TIP3 H144046 7.885 6.225 20.652 1.6897 -0.2322 1.5184 44661TIP3 H244047 7.788 6.185 20.761 1.0356 0.2171 1.1108 44662TIP3 OH244048 8.805 3.482 1.006 0.1768 -0.3695 0.1419 44662TIP3 H144049 8.832 3.515 0.920 -1.8182 0.9291 -0.0626 44662TIP3 H244050 8.846 3.542 1.068 -1.0365 0.7569 -0.0992 44663TIP3 OH244051 4.822 3.568 3.685 0.1569 1.0530 -0.5995 44663TIP3 H144052 4.877 3.507 3.636 -2.6174 -0.7865 -1.7392 44663TIP3 H244053 4.832 3.542 3.776 -0.1881 -0.5092 -0.9693 44664TIP3 OH244054 1.849 9.448 22.106 0.1465 -0.8868 0.1509 44664TIP3 H144055 1.789 9.491 22.044 1.2625 1.0069 0.3198 44664TIP3 H244056 1.811 9.465 22.192 1.5453 1.5406 0.3754 44665TIP3 OH244057 8.851 3.109 22.199 -0.2793 -0.7550 0.4682 44665TIP3 H144058 8.860 3.189 22.249 0.4524 0.4115 -1.4093 44665TIP3 H244059 8.934 3.063 22.211 0.0226 -0.3169 0.0849 44666TIP3 OH244060 6.048 0.753 21.229 0.1797 -0.2662 0.0674 44666TIP3 H144061 5.986 0.807 21.278 -0.3985 -0.6865 -0.1777 44666TIP3 H244062 6.099 0.708 21.295 -1.8405 -2.2707 0.3720 44667TIP3 OH244063 3.571 8.682 3.249 0.2702 0.0572 0.3828 44667TIP3 H144064 3.605 8.593 3.251 0.9144 0.1384 -2.4072 44667TIP3 H244065 3.650 8.737 3.250 0.2313 0.3508 -2.4843 44668TIP3 OH244066 2.487 5.180 0.821 0.4751 0.2137 0.5923 44668TIP3 H144067 2.492 5.248 0.755 -0.5677 -0.7353 -0.5142 44668TIP3 H244068 2.487 5.227 0.904 1.3701 1.4506 -0.0749 44669TIP3 OH244069 11.274 5.799 3.525 0.3996 -0.4517 0.1912 44669TIP3 H144070 11.366 5.824 3.534 0.7396 -1.6320 0.1338 44669TIP3 H244071 11.276 5.709 3.492 -0.7698 0.5185 -2.9032 44670TIP3 OH244072 2.345 7.149 20.260 0.0026 -0.2660 0.0303 44670TIP3 H144073 2.426 7.105 20.235 0.8030 0.8541 0.6019 44670TIP3 H244074 2.356 7.171 20.352 -0.9815 -0.1503 0.1356 44671TIP3 OH244075 6.852 5.068 20.206 -0.1289 -0.2582 0.2991 44671TIP3 H144076 6.835 5.031 20.120 1.0208 -0.6753 0.2413 44671TIP3 H244077 6.859 4.993 20.264 1.7967 -0.1628 0.2522 44672TIP3 OH244078 10.079 10.632 2.070 -0.6370 -0.0455 0.7360 44672TIP3 H144079 10.092 10.697 2.001 0.0257 -0.0185 0.8781 44672TIP3 H244080 10.148 10.651 2.134 -0.4822 -0.8410 0.8138 44673TIP3 OH244081 0.045 1.954 21.795 -0.2791 -0.2694 0.0552 44673TIP3 H144082 0.079 2.043 21.797 0.0883 -0.4155 0.3484 44673TIP3 H244083 0.099 1.905 21.857 -0.6117 -0.6499 0.0543 44674TIP3 OH244084 2.362 9.646 21.540 -0.3216 -0.7500 0.1214 44674TIP3 H144085 2.380 9.671 21.450 -2.1184 -0.2394 -0.1325 44674TIP3 H244086 2.435 9.681 21.590 0.3017 -0.3604 -1.0406 44675TIP3 OH244087 7.292 7.071 0.508 0.0674 -0.5419 0.3347 44675TIP3 H144088 7.229 6.999 0.511 -1.5207 0.8041 0.9168 44675TIP3 H244089 7.343 7.056 0.429 -1.4988 -1.2794 -0.5825 44676TIP3 OH244090 10.353 5.089 2.821 -0.1420 0.4801 -0.1130 44676TIP3 H144091 10.280 5.070 2.879 -1.7407 -0.4123 -2.2653 44676TIP3 H244092 10.401 5.006 2.814 1.3406 1.1417 1.5387 44677TIP3 OH244093 7.021 8.605 20.943 -0.0139 0.2066 -0.0534 44677TIP3 H144094 7.032 8.519 20.984 -1.2826 0.6982 1.4025 44677TIP3 H244095 6.927 8.613 20.928 -0.2149 2.1569 1.7956 44678TIP3 OH244096 5.722 10.347 0.138 0.3927 -0.9590 -0.5714 44678TIP3 H144097 5.813 10.319 0.147 -0.3048 -3.0429 0.5193 44678TIP3 H244098 5.673 10.266 0.125 -1.4962 -0.0251 0.3858 44679TIP3 OH244099 6.363 7.341 18.898 0.4120 -0.0432 -0.4452 44679TIP3 H144100 6.438 7.283 18.913 0.1471 -0.3114 -0.1440 44679TIP3 H244101 6.287 7.286 18.916 0.1747 0.6603 0.8281 44680TIP3 OH244102 6.789 1.792 20.868 0.3792 -0.2634 -0.2216 44680TIP3 H144103 6.809 1.755 20.781 0.8535 0.2437 -0.3374 44680TIP3 H244104 6.755 1.718 20.918 1.2754 -0.8500 -0.4611 44681TIP3 OH244105 3.501 5.556 20.370 -0.0492 -0.1726 0.3678 44681TIP3 H144106 3.482 5.588 20.458 0.1610 -3.1307 1.6297 44681TIP3 H244107 3.576 5.496 20.382 1.8309 1.4275 -2.3346 44682TIP3 OH244108 0.603 2.688 2.872 0.2780 -0.0122 -0.3328 44682TIP3 H144109 0.539 2.622 2.848 -0.1267 -0.9475 2.8403 44682TIP3 H244110 0.551 2.766 2.892 0.3716 0.0234 -0.2240 44683TIP3 OH244111 4.545 9.553 11.034 -0.1702 0.0172 -0.2165 44683TIP3 H144112 4.586 9.466 11.033 0.9287 0.5167 -0.1744 44683TIP3 H244113 4.565 9.588 11.121 -1.7614 -0.1981 0.2670 44684TIP3 OH244114 3.480 5.464 20.676 -0.0428 -0.2540 0.1382 44684TIP3 H144115 3.543 5.411 20.726 -1.4209 -1.2504 0.8910 44684TIP3 H244116 3.472 5.545 20.725 1.4164 0.3309 -0.5363 44685TIP3 OH244117 8.543 4.254 3.776 -0.0985 0.4629 0.1177 44685TIP3 H144118 8.618 4.299 3.814 0.9542 -0.4481 -0.7889 44685TIP3 H244119 8.547 4.275 3.682 -0.6110 -0.1001 -0.0396 44686TIP3 OH244120 4.079 6.455 2.012 0.2786 0.2512 -0.5712 44686TIP3 H144121 4.048 6.374 2.053 0.6552 1.2560 1.8728 44686TIP3 H244122 3.998 6.502 1.990 0.0131 0.6426 1.1097 44687TIP3 OH244123 8.790 1.606 21.260 -0.3213 -0.3608 0.0707 44687TIP3 H144124 8.814 1.548 21.332 1.1634 0.8320 0.6074 44687TIP3 H244125 8.701 1.634 21.280 -0.2610 -0.7692 0.9427 44688TIP3 OH244126 9.193 3.922 0.508 0.1741 -0.1036 -0.8601 44688TIP3 H144127 9.133 3.981 0.554 2.7767 0.7980 1.5993 44688TIP3 H244128 9.141 3.890 0.433 -3.4604 0.3218 1.2243 44689TIP3 OH244129 7.432 0.610 15.195 -0.6698 -0.1142 0.0057 44689TIP3 H144130 7.487 0.540 15.232 0.3877 0.8659 0.3669 44689TIP3 H244131 7.356 0.614 15.253 -0.6326 -0.8090 0.1138 44690TIP3 OH244132 7.632 2.638 -0.010 0.1020 -0.4180 0.0304 44690TIP3 H144133 7.647 2.544 -0.022 0.1835 -0.7603 2.2432 44690TIP3 H244134 7.686 2.661 0.066 -1.2398 1.0430 0.6071 44691TIP3 OH244135 8.896 0.390 21.580 -0.7711 -0.2146 0.7525 44691TIP3 H144136 8.980 0.344 21.586 -0.5626 -0.4778 -2.6416 44691TIP3 H244137 8.911 0.470 21.630 2.2248 0.6225 -1.1744 44692TIP3 OH244138 3.517 2.932 20.344 0.1174 0.2021 -0.3856 44692TIP3 H144139 3.579 2.974 20.404 -0.3673 -2.2090 1.9799 44692TIP3 H244140 3.432 2.968 20.369 -0.1378 -1.1081 0.7706 44693TIP3 OH244141 3.203 3.701 2.607 0.4327 -0.1525 -0.0833 44693TIP3 H144142 3.259 3.745 2.543 0.3643 -0.1103 -0.1142 44693TIP3 H244143 3.256 3.698 2.687 1.0233 -1.3805 -0.5026 44694TIP3 OH244144 10.001 3.298 1.117 0.1107 -0.0369 -0.2620 44694TIP3 H144145 10.033 3.342 1.197 -0.1462 -0.8986 0.3324 44694TIP3 H244146 9.916 3.338 1.101 -0.4577 -0.8041 0.7076 44695TIP3 OH244147 6.046 10.382 1.626 -0.1558 -0.0816 -0.1669 44695TIP3 H144148 5.997 10.379 1.708 -0.4353 -3.6586 -0.3000 44695TIP3 H244149 6.126 10.332 1.643 0.3685 0.1414 -1.7361 44696TIP3 OH244150 0.287 2.458 2.446 -0.1725 0.1957 0.1098 44696TIP3 H144151 0.374 2.495 2.463 0.5093 -1.7965 1.2459 44696TIP3 H244152 0.294 2.424 2.356 -0.6597 2.2459 -0.7711 44697TIP3 OH244153 4.009 1.643 1.943 0.6998 -0.1011 0.2651 44697TIP3 H144154 4.052 1.574 1.893 0.1986 0.0982 -0.4572 44697TIP3 H244155 4.080 1.684 1.993 1.3473 0.1659 -0.8391 44698TIP3 OH244156 2.583 8.228 2.165 0.0740 0.3241 0.3780 44698TIP3 H144157 2.495 8.211 2.200 -0.3110 0.9143 -0.2828 44698TIP3 H244158 2.605 8.315 2.198 0.5139 0.0840 0.7288 44699TIP3 OH244159 2.393 7.445 10.424 0.5596 0.0051 -0.0930 44699TIP3 H144160 2.440 7.522 10.457 0.6968 0.6724 -1.7001 44699TIP3 H244161 2.406 7.378 10.490 1.5438 0.9874 0.7478 44700TIP3 OH244162 5.457 4.725 1.674 0.0012 -0.6350 -0.0021 44700TIP3 H144163 5.398 4.661 1.634 -0.4141 0.0740 -0.5612 44700TIP3 H244164 5.458 4.799 1.612 -0.3844 0.3537 1.1217 44701TIP3 OH244165 7.012 4.917 1.092 0.1592 -0.1902 0.3078 44701TIP3 H144166 7.038 4.856 1.161 2.3415 -0.4770 -0.6645 44701TIP3 H244167 7.069 4.994 1.105 1.4980 -0.7393 -1.8117 44702TIP3 OH244168 10.903 0.841 2.519 0.0876 0.2787 -0.2510 44702TIP3 H144169 10.995 0.814 2.519 0.0312 0.0117 -1.5015 44702TIP3 H244170 10.887 0.871 2.429 -0.8506 1.0122 0.1489 44703TIP3 OH244171 10.423 1.009 1.137 0.1620 -0.5767 -0.5002 44703TIP3 H144172 10.342 1.053 1.109 0.2914 -0.2785 -0.4168 44703TIP3 H244173 10.442 1.047 1.224 0.2218 -0.8723 -0.3844 44704TIP3 OH244174 10.910 6.392 21.448 -0.4800 0.2310 0.2544 44704TIP3 H144175 10.860 6.349 21.378 -1.4156 0.2858 0.8765 44704TIP3 H244176 10.848 6.453 21.487 0.2963 0.8214 0.5843 44705TIP3 OH244177 10.193 5.941 21.774 0.1673 0.4029 -0.4480 44705TIP3 H144178 10.140 5.864 21.755 1.7974 -0.5247 -1.5566 44705TIP3 H244179 10.217 5.976 21.688 2.1945 0.1200 -0.0577 44706TIP3 OH244180 8.776 9.464 19.977 -0.4408 -0.7295 0.4037 44706TIP3 H144181 8.775 9.548 19.931 2.6884 -1.2038 -0.7260 44706TIP3 H244182 8.698 9.418 19.945 -2.3923 1.7664 1.2646 44707TIP3 OH244183 3.798 1.733 22.001 -0.4022 -0.2316 -0.7888 44707TIP3 H144184 3.885 1.725 22.041 -0.8569 0.4821 0.3991 44707TIP3 H244185 3.812 1.710 21.909 0.5604 -2.6278 -0.1287 44708TIP3 OH244186 2.695 1.756 19.846 0.6647 0.0445 -0.5129 44708TIP3 H144187 2.756 1.754 19.921 -0.8552 0.2623 0.7916 44708TIP3 H244188 2.674 1.664 19.830 -0.4909 0.0576 0.6661 44709TIP3 OH244189 10.259 3.434 18.944 -0.5432 0.8541 -0.1850 44709TIP3 H144190 10.202 3.506 18.972 -1.2125 0.5768 -0.8235 44709TIP3 H244191 10.267 3.445 18.849 1.2796 1.4767 -0.0104 44710TIP3 OH244192 0.486 4.559 20.013 -0.2573 -0.1095 -0.2951 44710TIP3 H144193 0.456 4.623 20.077 -0.1491 0.2062 -0.5540 44710TIP3 H244194 0.501 4.611 19.933 0.0195 -0.4257 -0.4501 44711TIP3 OH244195 8.916 8.900 22.492 0.2290 0.0891 0.3740 44711TIP3 H144196 8.865 8.837 22.441 0.8018 0.0771 -0.1913 44711TIP3 H244197 8.866 8.982 22.486 1.1970 0.5959 -1.7825 44712TIP3 OH244198 6.937 1.538 21.885 0.4949 -0.4015 0.5559 44712TIP3 H144199 6.917 1.584 21.967 -1.3662 0.4767 -0.3316 44712TIP3 H244200 7.028 1.509 21.896 0.1100 -0.9143 3.1895 44713TIP3 OH244201 3.570 1.565 2.586 0.2005 0.2380 -0.1365 44713TIP3 H144202 3.531 1.549 2.501 -2.4859 0.5775 0.9417 44713TIP3 H244203 3.625 1.642 2.573 2.0306 -1.2909 -2.1110 44714TIP3 OH244204 4.612 7.372 22.093 0.1011 -0.2406 0.1589 44714TIP3 H144205 4.523 7.374 22.126 -0.1426 1.0891 -0.5110 44714TIP3 H244206 4.611 7.306 22.024 -0.4237 -0.0534 -0.0134 44715TIP3 OH244207 3.999 3.786 0.787 -0.2247 0.2805 -0.3151 44715TIP3 H144208 3.980 3.745 0.702 -1.6547 1.2204 -0.4896 44715TIP3 H244209 4.078 3.839 0.771 -0.0920 -0.0759 -0.8781 44716TIP3 OH244210 10.346 2.082 20.362 0.0035 0.3064 0.2252 44716TIP3 H144211 10.295 2.026 20.303 0.1565 -1.8489 2.0109 44716TIP3 H244212 10.397 2.138 20.303 -1.7156 0.0369 -1.6328 44717TIP3 OH244213 3.070 6.551 21.635 -0.3037 0.1876 0.1164 44717TIP3 H144214 2.985 6.514 21.660 0.6288 -2.3588 -0.1212 44717TIP3 H244215 3.048 6.628 21.583 -2.4231 0.4419 1.2573 44718TIP3 OH244216 7.884 10.138 1.452 -0.3094 -0.5482 -0.2263 44718TIP3 H144217 7.963 10.122 1.400 -0.3181 1.0636 -0.8005 44718TIP3 H244218 7.812 10.124 1.391 -0.2790 2.9583 -1.2400 44719TIP3 OH244219 0.752 3.192 0.788 0.1838 -0.3641 0.2714 44719TIP3 H144220 0.669 3.146 0.776 -0.5401 1.2032 -1.1886 44719TIP3 H244221 0.813 3.145 0.732 -0.3547 -0.0509 -0.6010 44720TIP3 OH244222 6.478 2.458 21.139 0.2297 -0.0850 -0.4902 44720TIP3 H144223 6.518 2.384 21.183 -0.9513 0.1665 1.0829 44720TIP3 H244224 6.465 2.524 21.208 -2.2387 0.0942 -1.0173 44721TIP3 OH244225 5.955 8.299 1.992 0.1609 0.2996 0.0684 44721TIP3 H144226 5.915 8.379 1.958 1.1284 0.3610 -1.0259 44721TIP3 H244227 6.049 8.319 1.993 0.3128 -0.4442 0.8324 44722TIP3 OH244228 0.189 10.104 1.266 -0.2437 -0.2793 0.0226 44722TIP3 H144229 0.121 10.092 1.200 0.1669 1.1205 -0.6949 44722TIP3 H244230 0.227 10.190 1.246 -0.1378 0.2144 2.1037 44723TIP3 OH244231 10.683 6.845 19.428 0.0815 -0.4388 -0.2831 44723TIP3 H144232 10.688 6.846 19.333 0.5309 0.1914 -0.2598 44723TIP3 H244233 10.609 6.903 19.449 -0.3343 -0.9648 -0.2551 44724TIP3 OH244234 0.013 3.852 0.759 0.3764 0.3407 0.0707 44724TIP3 H144235 -0.010 3.908 0.685 -3.0362 0.4023 0.9986 44724TIP3 H244236 0.021 3.765 0.722 -0.0656 0.5582 -0.5498 44725TIP3 OH244237 1.087 3.949 21.731 0.9252 -0.0385 0.1956 44725TIP3 H144238 1.131 3.933 21.815 -1.8424 -0.9794 1.5824 44725TIP3 H244239 1.095 4.043 21.718 4.0028 -0.2260 -0.1283 44726TIP3 OH244240 3.222 7.249 1.292 0.2667 0.2645 -0.3543 44726TIP3 H144241 3.156 7.296 1.342 1.0753 0.9983 0.0612 44726TIP3 H244242 3.290 7.228 1.356 0.7940 0.2140 -0.9209 44727TIP3 OH244243 9.401 6.547 19.342 0.1152 -0.8480 0.0193 44727TIP3 H144244 9.429 6.615 19.405 -0.8628 0.9942 -1.4291 44727TIP3 H244245 9.480 6.529 19.291 0.7739 -1.9571 1.3401 44728TIP3 OH244246 4.064 0.437 3.474 0.0285 -0.2871 0.3097 44728TIP3 H144247 3.983 0.460 3.519 -0.7500 -0.2941 -1.0286 44728TIP3 H244248 4.092 0.518 3.432 0.9644 -0.1785 1.1289 44729TIP3 OH244249 0.543 3.879 21.713 0.4764 0.1582 -0.3084 44729TIP3 H144250 0.570 3.887 21.804 -1.7109 2.3852 0.2717 44729TIP3 H244251 0.611 3.827 21.671 0.8862 -2.0459 2.8378 44730TIP3 OH244252 4.544 1.700 19.113 0.0770 -0.4506 0.6652 44730TIP3 H144253 4.539 1.613 19.153 -2.4342 0.0960 1.7242 44730TIP3 H244254 4.578 1.684 19.025 1.2136 -2.2752 1.3723 44731TIP3 OH244255 2.112 6.133 19.642 -0.0267 0.0532 0.1067 44731TIP3 H144256 2.051 6.161 19.711 1.8186 2.9366 0.7904 44731TIP3 H244257 2.193 6.115 19.689 0.2487 -1.6903 -0.9796 44732TIP3 OH244258 1.883 6.599 2.281 -0.2081 -0.0375 0.7157 44732TIP3 H144259 1.888 6.504 2.285 -1.2352 -0.3244 -2.2837 44732TIP3 H244260 1.971 6.627 2.255 0.2327 -0.0833 2.0906 44733TIP3 OH244261 3.000 3.167 21.917 0.4836 0.3097 -0.1555 44733TIP3 H144262 2.943 3.137 21.987 -0.0289 2.8409 0.6201 44733TIP3 H244263 2.948 3.157 21.837 0.8457 -2.0098 -0.1636 44734TIP3 OH244264 9.747 7.686 20.478 -0.4908 -0.4756 -0.3012 44734TIP3 H144265 9.656 7.685 20.506 -0.2824 -1.0639 0.3788 44734TIP3 H244266 9.748 7.744 20.401 -1.3541 -0.1322 -0.0628 44735TIP3 OH244267 10.226 8.462 1.025 0.1031 -0.6603 0.0739 44735TIP3 H144268 10.306 8.515 1.026 -1.1817 1.3829 -0.5448 44735TIP3 H244269 10.185 8.478 1.110 -1.7456 1.8157 -1.1513 44736TIP3 OH244270 0.124 11.533 22.278 0.4784 -0.2527 -0.4784 44736TIP3 H144271 0.217 11.554 22.280 0.0258 2.0307 -1.0357 44736TIP3 H244272 0.106 11.496 22.365 1.1380 3.1801 1.3103 44737TIP3 OH244273 7.233 1.049 21.445 -0.4923 -0.0815 -0.2662 44737TIP3 H144274 7.188 1.062 21.361 -1.5764 0.5388 0.3924 44737TIP3 H244275 7.297 0.980 21.426 0.3284 1.0697 -1.9686 44738TIP3 OH244276 9.082 11.006 21.310 0.6068 0.1720 -0.7539 44738TIP3 H144277 9.148 11.015 21.241 1.5435 -1.0716 -0.0824 44738TIP3 H244278 9.008 10.963 21.268 0.6126 0.6987 -1.3043 44739TIP3 OH244279 9.382 2.063 22.212 -0.2097 -0.0095 0.5700 44739TIP3 H144280 9.454 2.070 22.274 0.5122 -2.4495 0.0850 44739TIP3 H244281 9.381 2.148 22.167 1.1334 0.7304 1.8472 44740TIP3 OH244282 9.366 4.217 20.930 -0.6377 0.1941 -0.4728 44740TIP3 H144283 9.346 4.310 20.923 1.5320 0.6306 -1.8457 44740TIP3 H244284 9.456 4.209 20.898 -1.2754 -2.5779 -1.9463 44741TIP3 OH244285 8.977 9.205 21.759 0.5333 0.6267 -0.0258 44741TIP3 H144286 8.976 9.121 21.713 0.3195 -0.0980 1.2416 44741TIP3 H244287 8.900 9.201 21.816 0.9683 1.3384 0.6249 44742TIP3 OH244288 2.122 0.529 2.152 -0.3980 0.5815 -0.1649 44742TIP3 H144289 2.111 0.476 2.073 -1.9636 2.0208 -0.9868 44742TIP3 H244290 2.109 0.619 2.122 -0.9776 1.1802 1.7426 44743TIP3 OH244291 5.429 6.239 20.432 0.6184 0.2664 0.4384 44743TIP3 H144292 5.334 6.239 20.443 0.1744 -1.1845 -2.5928 44743TIP3 H244293 5.454 6.147 20.435 1.3105 0.2658 -2.4847 44744TIP3 OH244294 10.530 5.276 1.779 0.5141 -0.6344 -0.6831 44744TIP3 H144295 10.595 5.301 1.714 -0.1121 0.9041 -0.7658 44744TIP3 H244296 10.446 5.300 1.740 0.1603 1.0212 0.9145 44745TIP3 OH244297 2.333 1.400 3.102 0.3069 -0.2534 0.4180 44745TIP3 H144298 2.320 1.363 3.015 -1.5591 -0.2744 0.6612 44745TIP3 H244299 2.422 1.374 3.126 0.4781 -1.1440 -1.0390 44746TIP3 OH244300 7.842 0.949 2.880 -0.0548 -0.1234 0.4689 44746TIP3 H144301 7.820 0.944 2.973 -0.1641 -1.2316 0.4000 44746TIP3 H244302 7.758 0.966 2.836 0.2561 2.3189 0.6782 44747TIP3 OH244303 0.866 7.675 19.733 -0.2758 -0.6250 0.2336 44747TIP3 H144304 0.931 7.709 19.795 1.3804 -1.9362 -0.7017 44747TIP3 H244305 0.909 7.679 19.648 -1.5629 -1.2263 -0.4788 44748TIP3 OH244306 7.425 0.972 20.037 -0.5945 0.2680 0.1805 44748TIP3 H144307 7.476 0.924 19.972 -0.3251 1.0275 -0.1844 44748TIP3 H244308 7.371 1.032 19.985 -0.6292 0.6370 0.6362 44749TIP3 OH244309 7.322 1.517 2.081 0.0117 -0.6575 -0.3163 44749TIP3 H144310 7.232 1.512 2.050 -0.4287 0.2928 0.7601 44749TIP3 H244311 7.370 1.555 2.007 -0.7941 0.4526 -0.2838 44750TIP3 OH244312 4.358 7.579 0.591 -0.1300 -0.1634 0.3361 44750TIP3 H144313 4.292 7.571 0.523 -1.1159 1.6027 1.0052 44750TIP3 H244314 4.366 7.674 0.606 0.7027 -0.4506 2.0243 44751TIP3 OH244315 8.608 3.874 18.984 0.2386 0.3202 0.0878 44751TIP3 H144316 8.613 3.901 18.893 -2.2265 -1.5496 -0.6983 44751TIP3 H244317 8.681 3.812 18.994 1.5218 1.7410 -0.0786 44752TIP3 OH244318 3.527 3.621 1.652 0.0745 -0.0474 0.3848 44752TIP3 H144319 3.474 3.700 1.653 0.6082 0.3160 0.2628 44752TIP3 H244320 3.588 3.634 1.579 1.0382 0.0123 1.1955 44753TIP3 OH244321 10.034 0.825 20.030 -0.9054 0.1656 -0.7048 44753TIP3 H144322 10.065 0.734 20.030 -2.3978 -0.3771 -0.7682 44753TIP3 H244323 9.957 0.824 20.087 0.3370 1.8897 1.1293 44754TIP3 OH244324 1.580 8.433 19.755 1.2019 0.3913 0.2199 44754TIP3 H144325 1.579 8.424 19.851 -0.4039 0.3595 0.2294 44754TIP3 H244326 1.635 8.360 19.725 0.7402 -0.3342 1.0736 44755TIP3 OH244327 6.755 1.847 20.591 -0.2414 0.1891 0.3616 44755TIP3 H144328 6.772 1.898 20.511 -1.2887 -0.5188 -0.3437 44755TIP3 H244329 6.754 1.911 20.661 3.8787 0.5222 0.3630 44756TIP3 OH244330 0.105 7.447 20.388 0.2134 -0.0630 0.5575 44756TIP3 H144331 0.056 7.529 20.392 2.5716 1.3754 2.7402 44756TIP3 H244332 0.142 7.446 20.299 -0.1599 1.0387 0.3733 44757TIP3 OH244333 10.233 11.433 4.167 -0.2480 -0.5006 0.1254 44757TIP3 H144334 10.252 11.351 4.123 -0.3562 -1.1460 1.2504 44757TIP3 H244335 10.293 11.435 4.242 0.8796 1.2068 -0.7607 44758TIP3 OH244336 9.166 2.232 20.602 0.1697 -0.1527 -0.2288 44758TIP3 H144337 9.181 2.212 20.695 -1.2319 1.1674 0.3296 44758TIP3 H244338 9.094 2.294 20.603 -0.6318 -0.9760 -2.2954 44759TIP3 OH244339 6.668 7.597 4.307 -0.0864 -0.4995 -0.1432 44759TIP3 H144340 6.739 7.542 4.342 -0.4394 0.8023 2.9993 44759TIP3 H244341 6.597 7.536 4.289 1.1905 -1.6184 -1.7415 44760TIP3 OH244342 3.989 9.612 18.796 -0.2384 0.0852 0.1694 44760TIP3 H144343 4.067 9.659 18.828 0.1641 -1.7488 2.1155 44760TIP3 H244344 4.011 9.587 18.707 0.8325 0.7889 0.2122 44761TIP3 OH244345 2.705 7.439 19.372 -0.2548 0.1943 -0.3904 44761TIP3 H144346 2.652 7.359 19.372 0.7763 -0.5175 0.0389 44761TIP3 H244347 2.689 7.478 19.287 1.6616 -2.1858 -2.0051 44762TIP3 OH244348 1.316 3.340 2.570 -0.7172 0.1707 0.2722 44762TIP3 H144349 1.259 3.296 2.507 2.0898 0.5458 -2.7873 44762TIP3 H244350 1.343 3.270 2.630 -2.6301 -0.4300 0.5216 44763TIP3 OH244351 1.158 5.794 2.489 0.8721 0.1449 -0.7284 44763TIP3 H144352 1.079 5.834 2.524 0.5885 -1.2971 0.3910 44763TIP3 H244353 1.158 5.818 2.396 0.6522 2.5183 -0.1753 44764TIP3 OH244354 3.244 6.019 19.828 -0.4594 0.4865 -0.1210 44764TIP3 H144355 3.211 5.936 19.860 -0.2503 0.1900 -0.6639 44764TIP3 H244356 3.275 6.064 19.907 -1.1755 0.3322 0.2573 44765TIP3 OH244357 10.540 0.188 1.306 0.1160 -0.3676 0.1363 44765TIP3 H144358 10.631 0.175 1.279 -0.4031 -0.5207 -1.6196 44765TIP3 H244359 10.504 0.250 1.243 -0.3978 1.5533 2.1823 44766TIP3 OH244360 6.265 8.884 19.754 0.7198 0.1715 0.0828 44766TIP3 H144361 6.210 8.932 19.817 1.0546 1.5267 -0.6286 44766TIP3 H244362 6.352 8.922 19.765 0.6689 0.8278 -1.5683 44767TIP3 OH244363 10.576 11.315 4.096 0.5474 -0.5127 -0.1795 44767TIP3 H144364 10.639 11.245 4.079 1.8813 0.6052 0.0065 44767TIP3 H244365 10.578 11.369 4.017 1.7119 0.9021 0.7648 44768TIP3 OH244366 4.322 2.360 19.346 -0.0402 0.0963 0.1672 44768TIP3 H144367 4.375 2.363 19.267 0.3461 0.2766 0.4334 44768TIP3 H244368 4.312 2.266 19.364 1.1907 0.0604 0.7800 44769TIP3 OH244369 0.853 1.282 21.208 0.1004 0.1365 -0.2345 44769TIP3 H144370 0.830 1.301 21.117 2.0848 0.9841 -0.6123 44769TIP3 H244371 0.908 1.355 21.235 0.1729 -0.4751 1.4078 44770TIP3 OH244372 2.562 3.262 22.177 -0.7931 0.2387 -0.3132 44770TIP3 H144373 2.634 3.312 22.140 0.0732 0.6212 1.7548 44770TIP3 H244374 2.582 3.171 22.156 0.1257 0.3685 -0.0155 44771TIP3 OH244375 8.351 3.930 1.875 -0.4332 -0.0122 0.4336 44771TIP3 H144376 8.264 3.970 1.876 -0.6339 -0.2784 -2.0093 44771TIP3 H244377 8.337 3.843 1.911 -0.9089 0.3869 1.2555 44772TIP3 OH244378 5.078 8.016 2.674 -0.1902 0.1362 0.2571 44772TIP3 H144379 5.157 8.067 2.657 -0.6045 1.0799 1.0640 44772TIP3 H244380 5.078 7.947 2.607 2.3192 -1.0882 1.3813 44773TIP3 OH244381 3.155 2.684 1.864 0.0782 0.0270 0.1446 44773TIP3 H144382 3.248 2.661 1.866 0.6825 2.0596 -1.3478 44773TIP3 H244383 3.110 2.600 1.854 1.6732 -1.0642 1.5061 44774TIP3 OH244384 9.278 7.042 1.807 -0.1922 -0.6527 -0.1441 44774TIP3 H144385 9.347 7.098 1.843 -0.5265 -0.7309 0.6355 44774TIP3 H244386 9.318 7.001 1.730 0.6641 -0.7652 0.3514 44775TIP3 OH244387 10.069 2.178 0.373 0.2882 -0.5956 -0.3465 44775TIP3 H144388 10.098 2.237 0.303 0.1418 -0.1067 -0.0077 44775TIP3 H244389 10.035 2.101 0.328 1.4446 -0.8730 -0.7719 44776TIP3 OH244390 7.400 2.860 21.317 -0.1606 -0.5376 0.5856 44776TIP3 H144391 7.478 2.915 21.314 -1.1805 0.9696 0.5345 44776TIP3 H244392 7.394 2.823 21.229 0.6148 -0.8504 0.6576 44777TIP3 OH244393 2.017 2.944 2.444 -0.0363 0.2825 -0.3594 44777TIP3 H144394 1.924 2.923 2.446 -0.1239 0.6211 1.9328 44777TIP3 H244395 2.060 2.863 2.473 0.4014 0.1171 -1.4413 44778TIP3 OH244396 2.376 10.082 20.211 0.0251 0.1871 -0.2327 44778TIP3 H144397 2.412 9.995 20.198 0.6743 0.3633 0.3197 44778TIP3 H244398 2.376 10.095 20.306 -2.4918 -0.2027 -0.1156 44779TIP3 OH244399 11.244 0.394 1.900 0.8230 0.2486 -0.3204 44779TIP3 H144400 11.163 0.347 1.880 -0.2660 2.1268 -0.5252 44779TIP3 H244401 11.291 0.398 1.817 0.9727 -0.4928 -0.2847 44780TIP3 OH244402 2.959 9.790 22.461 -0.0304 0.3228 -0.0173 44780TIP3 H144403 2.925 9.834 22.539 0.0927 0.5863 -0.1151 44780TIP3 H244404 3.005 9.858 22.412 -2.3983 0.8088 -1.7231 44781TIP3 OH244405 1.180 11.361 19.482 -0.0902 -0.6185 -0.3275 44781TIP3 H144406 1.270 11.345 19.510 -0.8523 -1.6024 1.8350 44781TIP3 H244407 1.133 11.377 19.564 -1.6755 1.0813 -1.4934 44782TIP3 OH244408 5.054 10.813 20.099 -0.4176 0.6211 -0.3184 44782TIP3 H144409 5.127 10.834 20.040 -0.9180 1.7030 -0.5825 44782TIP3 H244410 5.001 10.892 20.100 -1.8046 -0.2769 -0.4341 44783TIP3 OH244411 2.382 10.274 0.624 -0.0888 -0.0997 0.0509 44783TIP3 H144412 2.410 10.184 0.638 0.3562 0.2721 1.7268 44783TIP3 H244413 2.438 10.327 0.681 -0.1925 1.2789 -1.0480 44784TIP3 OH244414 9.479 1.063 3.038 0.4843 -0.0220 -0.2674 44784TIP3 H144415 9.504 1.146 2.997 0.4136 0.2429 0.2212 44784TIP3 H244416 9.561 1.026 3.070 0.6758 -0.6782 -1.4455 44785TIP3 OH244417 5.286 0.768 21.971 0.0645 0.2915 -0.1591 44785TIP3 H144418 5.261 0.683 22.007 1.0201 -0.2154 -0.6433 44785TIP3 H244419 5.251 0.832 22.033 0.6050 -0.5059 0.9981 44786TIP3 OH244420 8.164 9.473 2.543 0.0327 -0.8643 -0.2056 44786TIP3 H144421 8.217 9.553 2.540 -0.4865 -0.5295 -0.6659 44786TIP3 H244422 8.186 9.433 2.627 -1.1474 0.7546 0.9259 44787TIP3 OH244423 6.471 3.827 3.233 -0.2630 -0.2794 -0.2149 44787TIP3 H144424 6.416 3.778 3.295 0.4745 -1.3539 -0.3956 44787TIP3 H244425 6.558 3.828 3.273 0.3557 -1.4701 -1.4651 44788TIP3 OH244426 1.533 9.746 1.600 -0.3208 0.4111 0.6275 44788TIP3 H144427 1.518 9.839 1.615 0.5883 0.3850 1.8512 44788TIP3 H244428 1.452 9.704 1.629 -0.2963 0.7306 1.1676 44789TIP3 OH244429 11.189 1.924 20.298 0.0549 -0.2253 -0.7025 44789TIP3 H144430 11.170 1.874 20.377 -0.1348 3.3332 1.7376 44789TIP3 H244431 11.271 1.970 20.318 -1.3694 2.8461 -1.3079 44790TIP3 OH244432 4.778 6.589 20.025 -0.0982 -0.0490 -0.1300 44790TIP3 H144433 4.734 6.546 19.951 0.6727 -0.2487 -0.4906 44790TIP3 H244434 4.724 6.568 20.101 -1.3468 0.8270 -0.7458 44791TIP3 OH244435 4.570 5.828 21.526 -0.0123 0.1046 -0.1834 44791TIP3 H144436 4.589 5.901 21.584 1.5458 -0.1635 -0.3187 44791TIP3 H244437 4.543 5.868 21.443 -1.8531 0.4862 0.5678 44792TIP3 OH244438 6.758 3.474 22.042 -0.1459 -0.5208 -0.8391 44792TIP3 H144439 6.784 3.558 22.081 -0.5068 -0.9298 0.3169 44792TIP3 H244440 6.663 3.473 22.049 -0.1160 -1.2285 -0.4076 44793TIP3 OH244441 11.534 6.329 1.692 0.9916 0.3309 -0.4389 44793TIP3 H144442 11.618 6.287 1.708 1.3871 0.7210 -1.4105 44793TIP3 H244443 11.555 6.422 1.680 0.3000 0.5956 0.2834 44794TIP3 OH244444 5.808 11.263 0.959 0.4599 -0.0948 0.2815 44794TIP3 H144445 5.814 11.211 1.039 1.8498 -1.5350 -0.7149 44794TIP3 H244446 5.897 11.293 0.942 0.3332 -0.4610 -1.1443 44795TIP3 OH244447 10.606 8.643 3.068 0.6010 -0.2608 0.1236 44795TIP3 H144448 10.581 8.567 3.120 3.3003 -1.4470 -0.1717 44795TIP3 H244449 10.617 8.609 2.979 -1.9910 1.3425 -0.9539 44796TIP3 OH244450 10.525 10.896 0.017 0.5122 -0.3523 -0.0384 44796TIP3 H144451 10.604 10.890 -0.037 0.7609 2.6495 -0.2280 44796TIP3 H244452 10.554 10.938 0.098 -0.7171 0.0766 0.2073 44797TIP3 OH244453 0.041 8.129 21.079 -0.2575 0.4678 -0.4274 44797TIP3 H144454 0.034 8.040 21.114 -0.8055 0.5003 -0.4512 44797TIP3 H244455 -0.045 8.168 21.094 -0.6202 0.3776 -2.0727 44798TIP3 OH244456 9.285 11.067 1.816 -0.4253 0.1955 0.1796 44798TIP3 H144457 9.249 10.998 1.761 0.3385 -1.6800 1.8866 44798TIP3 H244458 9.338 11.120 1.757 -0.3794 -1.1757 -1.0559 44799TIP3 OH244459 6.861 6.246 19.461 -0.2309 0.4819 0.3177 44799TIP3 H144460 6.783 6.302 19.468 -0.9821 -0.7003 1.9879 44799TIP3 H244461 6.827 6.157 19.467 1.2918 -0.0581 1.4789 44800TIP3 OH244462 6.277 9.684 3.371 0.0272 0.1770 0.8101 44800TIP3 H144463 6.272 9.776 3.345 0.5943 0.7149 2.4810 44800TIP3 H244464 6.365 9.674 3.406 -0.2776 -0.8225 1.3258 44801TIP3 OH244465 11.002 0.426 20.671 -0.0878 0.7664 0.0480 44801TIP3 H144466 10.917 0.386 20.688 -0.7682 1.7132 -1.0402 44801TIP3 H244467 11.022 0.405 20.580 0.6524 0.9212 0.1631 44802TIP3 OH244468 11.222 11.060 18.628 0.7845 -0.0252 0.2294 44802TIP3 H144469 11.311 11.096 18.632 0.8847 -0.2908 0.5551 44802TIP3 H244470 11.226 10.994 18.558 1.2411 -1.0359 1.1650 44803TIP3 OH244471 10.942 2.709 1.690 -0.2232 -0.1375 0.1774 44803TIP3 H144472 10.878 2.759 1.639 -1.3620 -0.3434 1.3612 44803TIP3 H244473 10.922 2.618 1.668 -0.5615 -0.2151 0.7845 44804TIP3 OH244474 8.443 3.761 0.452 -0.4850 -0.1006 0.2593 44804TIP3 H144475 8.501 3.704 0.400 -0.4724 0.1705 -0.0269 44804TIP3 H244476 8.396 3.701 0.509 0.7862 -0.2442 1.2004 44805TIP3 OH244477 4.530 5.399 1.562 0.4416 0.0858 0.3134 44805TIP3 H144478 4.517 5.314 1.520 0.7141 -0.2341 0.8630 44805TIP3 H244479 4.442 5.430 1.581 0.2702 0.5884 -1.1564 44806TIP3 OH244480 6.087 6.748 1.825 0.4460 0.5467 -0.1297 44806TIP3 H144481 6.090 6.793 1.741 0.3142 1.0172 0.1132 44806TIP3 H244482 6.082 6.655 1.802 0.4587 0.6674 -0.6383 44807TIP3 OH244483 3.686 4.708 0.262 -0.1748 0.3940 -0.2125 44807TIP3 H144484 3.640 4.658 0.195 -0.3602 0.3004 -0.0159 44807TIP3 H244485 3.761 4.747 0.216 0.0067 -0.1108 -0.3531 44808TIP3 OH244486 9.761 5.822 1.748 -0.2119 -0.9472 0.1897 44808TIP3 H144487 9.677 5.806 1.706 -0.8218 0.0709 0.9739 44808TIP3 H244488 9.754 5.778 1.833 -0.0927 -0.5699 0.3976 44809TIP3 OH244489 0.082 9.503 2.275 0.3245 0.3230 0.4539 44809TIP3 H144490 0.078 9.445 2.352 0.3702 0.5469 0.6258 44809TIP3 H244491 0.150 9.566 2.297 -1.1341 1.7199 1.1623 44810TIP3 OH244492 0.125 5.014 20.256 -0.5021 -0.2967 0.1855 44810TIP3 H144493 0.105 4.932 20.299 -1.0657 0.2432 0.9828 44810TIP3 H244494 0.160 4.989 20.170 -1.1277 -1.3482 0.2259 44811TIP3 OH244495 6.514 7.103 0.834 -0.0620 0.4406 0.0735 44811TIP3 H144496 6.489 7.166 0.902 -0.0423 1.5065 -0.8858 44811TIP3 H244497 6.431 7.071 0.799 -0.0718 -0.1118 0.5776 44812TIP3 OH244498 5.464 8.525 21.965 0.2078 -0.1714 -0.0253 44812TIP3 H144499 5.397 8.574 22.013 -1.0731 0.1420 -2.0177 44812TIP3 H244500 5.547 8.557 21.999 -0.6059 2.5002 -0.3789 44813TIP3 OH244501 1.906 4.761 19.113 0.0472 0.1756 0.4937 44813TIP3 H144502 1.986 4.799 19.148 0.8911 -1.0860 0.0235 44813TIP3 H244503 1.901 4.793 19.023 0.8812 -0.9348 0.0216 44814TIP3 OH244504 2.195 4.854 21.494 0.4162 0.8097 0.3973 44814TIP3 H144505 2.126 4.815 21.548 0.0784 0.7620 -0.0671 44814TIP3 H244506 2.151 4.924 21.446 -0.4187 -1.8908 -3.2242 44815TIP3 OH244507 3.448 1.721 21.440 -0.7856 -0.2107 0.4445 44815TIP3 H144508 3.399 1.642 21.416 0.6789 -1.1353 0.4049 44815TIP3 H244509 3.437 1.779 21.365 0.9901 -1.7645 -1.1290 44816TIP3 OH244510 1.302 4.065 0.806 -0.0149 0.2657 -0.0085 44816TIP3 H144511 1.337 4.069 0.895 2.2038 0.1122 -0.8333 44816TIP3 H244512 1.276 3.973 0.795 -0.2613 0.2757 0.4393 44817TIP3 OH244513 0.202 4.408 22.298 -0.2729 0.1006 0.5444 44817TIP3 H144514 0.168 4.331 22.253 -0.2173 0.3971 -0.0169 44817TIP3 H244515 0.292 4.386 22.320 -0.2757 -0.0182 0.4354 44818TIP3 OH244516 2.247 0.409 1.451 -0.0419 0.0670 0.7276 44818TIP3 H144517 2.239 0.324 1.407 0.6300 0.7711 -0.8394 44818TIP3 H244518 2.164 0.454 1.434 1.1654 1.4002 -2.3052 44819TIP3 OH244519 9.203 5.174 3.266 -0.6562 -0.1914 -0.5022 44819TIP3 H144520 9.265 5.116 3.222 0.3578 -0.5732 1.3566 44819TIP3 H244521 9.201 5.253 3.212 0.7805 -0.5179 -1.0609 44820TIP3 OH244522 10.784 7.514 18.832 -0.3940 0.0567 -0.2767 44820TIP3 H144523 10.807 7.494 18.742 -0.4001 1.2297 -0.5560 44820TIP3 H244524 10.701 7.470 18.847 -0.4848 0.0136 -0.9062 44821TIP3 OH244525 11.516 6.313 20.507 -0.2480 0.3104 0.5024 44821TIP3 H144526 11.527 6.317 20.602 0.3579 0.5301 0.4272 44821TIP3 H244527 11.462 6.389 20.486 0.4049 0.8014 0.5688 44822TIP3 OH244528 2.241 5.649 18.978 -0.4411 0.1887 -0.2209 44822TIP3 H144529 2.288 5.732 18.968 1.8206 -1.1621 -1.9985 44822TIP3 H244530 2.210 5.628 18.890 0.2962 -1.4839 -0.1342 44823TIP3 OH244531 10.757 10.602 0.653 -0.2311 0.2088 0.4504 44823TIP3 H144532 10.806 10.595 0.572 -2.0110 -0.5683 -0.6373 44823TIP3 H244533 10.754 10.695 0.672 -0.0323 0.4351 -0.5611 44824TIP3 OH244534 1.705 0.743 21.274 0.3211 0.0951 0.1112 44824TIP3 H144535 1.719 0.808 21.343 -0.3442 0.4263 -0.0585 44824TIP3 H244536 1.681 0.663 21.321 3.5418 -0.7916 0.4913 44825TIP3 OH244537 1.547 7.028 2.926 0.2762 -0.4479 0.1924 44825TIP3 H144538 1.467 7.080 2.930 0.3749 -0.3592 1.4124 44825TIP3 H244539 1.603 7.065 2.995 1.7805 0.1338 -1.2517 44826TIP3 OH244540 4.910 4.096 3.579 0.4311 -0.3834 0.0126 44826TIP3 H144541 4.991 4.105 3.629 0.5762 1.9821 -0.5283 44826TIP3 H244542 4.857 4.034 3.630 1.8462 -0.5709 1.3256 44827TIP3 OH244543 0.477 10.854 2.623 0.1653 -0.0024 0.3833 44827TIP3 H144544 0.404 10.813 2.577 -2.1827 2.3102 1.8099 44827TIP3 H244545 0.520 10.908 2.556 -1.4720 1.1345 0.1943 44828TIP3 OH244546 1.002 1.732 19.496 -0.2112 0.2922 -0.0748 44828TIP3 H144547 0.929 1.712 19.437 0.6886 2.8762 -2.2531 44828TIP3 H244548 1.025 1.823 19.476 0.3061 1.3036 4.1932 44829TIP3 OH244549 5.115 4.398 21.531 0.0769 -0.2699 -0.6583 44829TIP3 H144550 5.158 4.416 21.447 -2.2408 0.0709 -1.8660 44829TIP3 H244551 5.073 4.481 21.554 0.7327 -0.3483 0.8895 44830TIP3 OH244552 2.222 10.292 21.945 -0.1336 -0.0345 0.6031 44830TIP3 H144553 2.170 10.361 21.988 0.9381 0.5963 0.9424 44830TIP3 H244554 2.159 10.224 21.924 -1.1425 0.8253 0.7481 44831TIP3 OH244555 7.562 8.181 1.551 -0.0531 -0.3056 0.8820 44831TIP3 H144556 7.637 8.229 1.515 -0.9102 0.2353 -0.2863 44831TIP3 H244557 7.513 8.153 1.473 -0.9659 -0.7827 1.6151 44832TIP3 OH244558 6.937 7.572 19.759 -0.0124 0.3482 -0.2201 44832TIP3 H144559 6.909 7.621 19.836 -0.8848 0.8052 -0.8197 44832TIP3 H244560 6.983 7.496 19.795 -0.2068 0.6735 0.7467 44833TIP3 OH244561 1.249 9.548 1.526 -0.0531 0.5091 0.2514 44833TIP3 H144562 1.228 9.641 1.518 0.4573 0.6226 0.2234 44833TIP3 H244563 1.219 9.509 1.444 0.5103 0.7981 -0.0966 44834TIP3 OH244564 9.593 6.312 2.609 -0.3075 -0.2475 -0.3211 44834TIP3 H144565 9.636 6.270 2.684 1.1773 0.8918 -0.5028 44834TIP3 H244566 9.524 6.250 2.585 2.5327 -3.3520 -1.3962 44835TIP3 OH244567 4.011 11.513 0.927 0.0066 0.4810 -0.7469 44835TIP3 H144568 3.938 11.509 0.866 -0.4060 0.2670 -0.2466 44835TIP3 H244569 3.983 11.577 0.993 0.2884 0.4256 -0.5734 44836TIP3 OH244570 9.239 3.418 19.066 -0.3494 -0.0291 0.7600 44836TIP3 H144571 9.150 3.446 19.087 -1.3805 -1.2596 -1.5310 44836TIP3 H244572 9.269 3.482 19.000 1.1128 1.2587 2.5804 44837TIP3 OH244573 0.048 1.831 0.696 0.4093 0.0804 0.0231 44837TIP3 H144574 0.062 1.841 0.602 0.7966 1.7251 0.2245 44837TIP3 H244575 0.124 1.872 0.736 0.6269 -1.2804 1.0727 44838TIP3 OH244576 3.748 9.912 22.007 0.0087 0.3430 0.4079 44838TIP3 H144577 3.808 9.883 21.938 -0.9163 0.2151 -0.3678 44838TIP3 H244578 3.700 9.984 21.967 -0.0648 0.7167 1.1686 44839TIP3 OH244579 7.315 8.970 21.392 0.1232 -0.1156 -0.7863 44839TIP3 H144580 7.312 8.882 21.430 -0.4883 0.5543 0.8019 44839TIP3 H244581 7.245 8.970 21.326 -0.0075 -0.7542 -0.6553 44840TIP3 OH244582 6.275 11.250 0.532 0.7788 0.1170 0.0240 44840TIP3 H144583 6.229 11.329 0.504 0.6044 0.0623 0.1530 44840TIP3 H244584 6.253 11.185 0.464 -0.9040 -0.4614 1.0458 44841TIP3 OH244585 6.909 5.384 18.926 -0.3214 -0.5563 -0.7912 44841TIP3 H144586 6.987 5.396 18.872 0.9979 -2.2641 0.5986 44841TIP3 H244587 6.876 5.472 18.941 2.3498 0.4204 -0.0790 44842TIP3 OH244588 3.830 7.891 19.015 -0.2859 0.1601 0.2821 44842TIP3 H144589 3.832 7.795 19.012 1.5427 0.1917 -0.3548 44842TIP3 H244590 3.754 7.915 18.961 0.7121 -0.8816 -1.6676 44843TIP3 OH244591 8.465 4.967 21.330 0.2001 -0.4617 0.2271 44843TIP3 H144592 8.425 5.001 21.410 -0.0024 -1.1041 0.4061 44843TIP3 H244593 8.477 5.044 21.275 0.4169 0.0028 0.9055 44844TIP3 OH244594 11.038 7.743 1.502 0.2210 -0.3766 0.0725 44844TIP3 H144595 11.102 7.769 1.437 0.0842 -0.1826 0.0132 44844TIP3 H244596 11.027 7.821 1.558 -1.0992 0.1399 -0.8398 44845TIP3 OH244597 7.936 5.158 3.780 -0.4248 0.6387 0.4224 44845TIP3 H144598 7.898 5.192 3.699 -1.5430 0.1016 0.7056 44845TIP3 H244599 7.965 5.070 3.759 -1.3151 0.2533 0.7606 44846TIP3 OH244600 4.934 4.910 0.618 -0.4869 -0.2501 0.6032 44846TIP3 H144601 4.846 4.872 0.627 -1.1794 0.7303 -1.4378 44846TIP3 H244602 4.954 4.901 0.525 0.8967 1.0494 0.7463 44847TIP3 OH244603 10.997 1.130 20.831 0.4972 0.3664 0.6152 44847TIP3 H144604 11.036 1.158 20.748 2.1496 -0.0065 1.2334 44847TIP3 H244605 10.987 1.210 20.882 -1.8695 0.8202 -0.4145 44848TIP3 OH244606 6.822 6.745 2.209 0.2341 -0.3166 -0.3393 44848TIP3 H144607 6.843 6.744 2.115 1.6101 1.8754 -0.1025 44848TIP3 H244608 6.905 6.762 2.252 -0.9256 2.3601 1.0361 44849TIP3 OH244609 6.147 0.316 18.558 0.1190 -0.0535 0.0046 44849TIP3 H144610 6.177 0.349 18.643 1.8513 0.1263 -0.6449 44849TIP3 H244611 6.064 0.360 18.543 -0.2686 -0.1697 1.6494 44850TIP3 OH244612 11.527 10.964 19.848 0.0230 -0.0098 0.7658 44850TIP3 H144613 11.584 11.039 19.864 -1.7424 1.8331 -1.0282 44850TIP3 H244614 11.442 10.990 19.885 -0.5003 -1.3624 0.5742 44851TIP3 OH244615 9.259 8.840 20.506 -0.5334 -0.0188 0.0595 44851TIP3 H144616 9.247 8.774 20.574 0.3695 0.2399 0.4872 44851TIP3 H244617 9.286 8.919 20.553 -0.1510 0.2374 -0.5731 44852TIP3 OH244618 11.204 6.935 21.966 0.1112 -0.6141 -0.5399 44852TIP3 H144619 11.124 6.971 22.004 1.0793 1.3400 -0.2532 44852TIP3 H244620 11.269 7.005 21.973 0.9132 -0.7882 -4.0467 44853TIP3 OH244621 9.560 1.644 18.702 -0.2951 -0.4824 0.2632 44853TIP3 H144622 9.554 1.609 18.613 -0.7121 -1.7872 0.7770 44853TIP3 H244623 9.482 1.610 18.747 0.2382 -0.3937 1.2941 44854TIP3 OH244624 3.980 3.601 1.919 -0.1605 0.1936 -0.0182 44854TIP3 H144625 3.918 3.556 1.861 1.1433 -0.4211 -0.9740 44854TIP3 H244626 3.938 3.685 1.939 -0.9572 0.1057 -1.2394 44855TIP3 OH244627 2.832 1.612 3.034 -0.2040 -0.5401 -0.5234 44855TIP3 H144628 2.898 1.624 2.965 -2.1455 0.4079 -2.3156 44855TIP3 H244629 2.748 1.628 2.990 -1.6230 -1.2403 1.7791 44856TIP3 OH244630 2.787 9.492 0.817 0.1103 0.2062 -0.0293 44856TIP3 H144631 2.819 9.537 0.739 0.8471 -0.0917 0.0856 44856TIP3 H244632 2.744 9.560 0.869 -1.7013 0.1324 -1.3499 44857TIP3 OH244633 4.252 4.186 19.723 -0.0396 0.0384 -0.0010 44857TIP3 H144634 4.180 4.123 19.716 0.9896 -1.1214 -0.3056 44857TIP3 H244635 4.256 4.208 19.816 -0.3104 -0.4667 0.1339 44858TIP3 OH244636 7.136 4.597 1.655 0.0389 0.4560 0.1948 44858TIP3 H144637 7.133 4.550 1.738 -2.1346 -1.1397 -0.6769 44858TIP3 H244638 7.199 4.668 1.669 -0.0595 0.0840 3.0729 44859TIP3 OH244639 3.276 6.389 0.784 -0.8121 -0.3416 -0.5073 44859TIP3 H144640 3.248 6.466 0.734 -1.6969 -0.4272 -0.1680 44859TIP3 H244641 3.261 6.315 0.725 -0.3591 -0.3026 -0.6793 44860TIP3 OH244642 9.049 2.523 20.969 0.3284 0.0537 0.6634 44860TIP3 H144643 9.102 2.540 21.046 -1.1425 1.6958 1.3654 44860TIP3 H244644 9.021 2.432 20.979 1.6097 -0.3180 1.1046 44861TIP3 OH244645 4.641 4.737 1.857 -0.3562 -0.0372 -0.4111 44861TIP3 H144646 4.710 4.784 1.809 1.2323 -1.5789 0.2365 44861TIP3 H244647 4.577 4.805 1.879 0.7163 1.3806 -1.4463 44862TIP3 OH244648 10.243 0.579 20.452 -0.2224 -0.1183 0.2765 44862TIP3 H144649 10.301 0.611 20.521 0.0216 -1.1401 0.5764 44862TIP3 H244650 10.302 0.559 20.379 0.0203 -2.2672 0.9847 44863TIP3 OH244651 2.102 8.428 2.103 -0.2350 -0.1634 -0.1101 44863TIP3 H144652 2.126 8.481 2.179 0.4113 0.6154 -0.8361 44863TIP3 H244653 2.046 8.359 2.139 2.1418 -1.4273 1.5306 44864TIP3 OH244654 8.778 9.812 19.038 -0.1128 0.0669 0.3803 44864TIP3 H144655 8.835 9.741 19.068 1.8168 1.2036 -0.4244 44864TIP3 H244656 8.837 9.874 18.995 -2.2354 0.4085 -2.2526 44865TIP3 OH244657 7.819 2.863 1.350 -0.1519 -0.2170 0.7693 44865TIP3 H144658 7.835 2.825 1.437 1.7966 -1.2485 0.0083 44865TIP3 H244659 7.869 2.808 1.290 0.4650 1.8823 -0.7390 44866TIP3 OH244660 11.145 5.977 20.017 -0.4692 -0.0538 0.0299 44866TIP3 H144661 11.146 5.913 20.088 0.1229 0.6688 0.6998 44866TIP3 H244662 11.236 6.008 20.011 -0.2054 -1.0343 -1.9412 44867TIP3 OH244663 9.791 6.918 19.202 -0.4954 0.2158 -0.3159 44867TIP3 H144664 9.791 6.830 19.165 0.7859 0.3839 -0.7651 44867TIP3 H244665 9.801 6.976 19.126 1.2834 0.6030 0.1594 44868TIP3 OH244666 6.616 7.482 1.523 -0.0765 0.1081 0.6214 44868TIP3 H144667 6.540 7.425 1.509 0.4445 -0.0295 -2.0504 44868TIP3 H244668 6.690 7.422 1.530 0.0296 0.3247 1.4805 44869TIP3 OH244669 6.754 7.789 19.208 0.0838 0.2305 0.3915 44869TIP3 H144670 6.773 7.875 19.247 -1.0614 -0.0365 1.5872 44869TIP3 H244671 6.665 7.769 19.237 0.0046 -0.9692 -0.6251 44870TIP3 OH244672 3.277 8.973 18.642 -0.6619 0.4837 0.0760 44870TIP3 H144673 3.247 8.952 18.731 1.4269 1.4393 1.0915 44870TIP3 H244674 3.316 8.892 18.610 -0.8603 0.2997 0.3019 44871TIP3 OH244675 8.980 4.081 20.612 0.3791 -0.0148 -0.1406 44871TIP3 H144676 8.963 4.059 20.703 0.1664 0.3378 -0.0938 44871TIP3 H244677 9.048 4.148 20.616 1.0287 -0.6550 -0.2782 44872TIP3 OH244678 8.091 3.898 22.512 0.2251 0.4579 0.1141 44872TIP3 H144679 8.053 3.895 22.425 1.8008 -0.8989 -0.5940 44872TIP3 H244680 8.034 3.843 22.565 -0.8249 1.4089 -0.0046 44873TIP3 OH244681 11.226 7.174 1.975 0.5566 -0.6573 -0.2163 44873TIP3 H144682 11.155 7.226 2.014 1.4101 0.4084 -0.0229 44873TIP3 H244683 11.184 7.124 1.905 -0.5948 -0.9290 0.6419 44874TIP3 OH244684 5.548 2.710 0.518 -0.2642 -0.1038 0.2088 44874TIP3 H144685 5.595 2.715 0.434 0.1007 2.6402 0.4907 44874TIP3 H244686 5.553 2.618 0.543 0.7634 -0.7555 -2.1288 44875TIP3 OH244687 1.846 5.668 19.560 0.4410 -0.1770 -0.0857 44875TIP3 H144688 1.928 5.623 19.537 0.6531 -0.3209 0.9182 44875TIP3 H244689 1.866 5.761 19.548 1.1130 -0.1396 1.2343 44876TIP3 OH244690 5.791 2.748 0.297 -0.0354 0.7650 0.0045 44876TIP3 H144691 5.750 2.693 0.363 -1.3433 2.2938 0.5161 44876TIP3 H244692 5.829 2.686 0.234 1.3088 -0.7398 2.1561 44877TIP3 OH244693 6.652 6.228 1.363 0.0246 -0.2541 0.0697 44877TIP3 H144694 6.634 6.149 1.311 -1.9019 0.0376 0.2218 44877TIP3 H244695 6.702 6.195 1.438 -1.1072 -1.4401 0.3562 44878TIP3 OH244696 0.946 4.613 2.862 0.2856 -0.2314 -0.1603 44878TIP3 H144697 0.969 4.682 2.799 0.2719 -0.2401 -0.1746 44878TIP3 H244698 1.029 4.593 2.905 -0.0818 1.3275 1.3835 44879TIP3 OH244699 10.503 0.039 19.774 0.4551 -0.0369 0.2840 44879TIP3 H144700 10.491 0.042 19.868 -1.5140 0.8280 0.0410 44879TIP3 H244701 10.415 0.032 19.738 1.1743 -0.6399 -1.5000 44880TIP3 OH244702 2.761 2.445 1.055 0.3327 0.6173 -0.2983 44880TIP3 H144703 2.699 2.505 1.013 1.5200 1.3030 -1.1034 44880TIP3 H244704 2.813 2.409 0.983 0.8530 0.0103 0.3610 44881TIP3 OH244705 4.237 5.499 22.506 -0.1490 0.0846 -0.3642 44881TIP3 H144706 4.212 5.511 22.415 -1.6362 0.7546 0.1050 44881TIP3 H244707 4.157 5.517 22.556 0.7976 0.4063 1.1049 44882TIP3 OH244708 7.696 0.036 21.084 0.5371 -0.0596 -1.1475 44882TIP3 H144709 7.693 0.131 21.084 1.0749 -0.0380 -0.4751 44882TIP3 H244710 7.712 0.012 20.992 2.2034 0.5688 -1.0467 44883TIP3 OH244711 2.852 1.777 1.051 -0.0283 -0.1132 -0.7065 44883TIP3 H144712 2.859 1.719 0.975 0.2777 1.5478 -2.0142 44883TIP3 H244713 2.858 1.719 1.127 1.3722 -1.6674 -1.9293 44884TIP3 OH244714 2.785 1.901 2.512 -0.1868 0.1088 -0.3783 44884TIP3 H144715 2.750 1.966 2.451 -0.3439 0.6602 0.2774 44884TIP3 H244716 2.872 1.880 2.478 -0.8430 -0.7307 -1.6217 44885TIP3 OH244717 8.277 0.468 20.032 -0.2362 -0.5885 0.6802 44885TIP3 H144718 8.246 0.558 20.019 -0.0417 -0.5260 0.6374 44885TIP3 H244719 8.362 0.466 19.987 -0.0211 -0.6588 1.0805 44886TIP3 OH244720 6.402 3.325 1.920 -0.4473 -0.0286 -0.4964 44886TIP3 H144721 6.437 3.377 1.993 0.7091 -0.3494 -0.8027 44886TIP3 H244722 6.480 3.295 1.873 -1.1524 -0.7354 -1.2329 44887TIP3 OH244723 10.904 10.227 0.201 0.3835 0.1686 0.1243 44887TIP3 H144724 10.878 10.139 0.174 -1.7933 0.9333 -0.4519 44887TIP3 H244725 10.936 10.216 0.291 -0.6763 -1.0754 0.3714 44888TIP3 OH244726 5.503 8.582 21.083 0.1914 -0.1548 -0.3955 44888TIP3 H144727 5.409 8.570 21.067 -0.1795 -0.8059 1.9402 44888TIP3 H244728 5.534 8.494 21.106 1.7604 -0.2700 -2.6667 44889TIP3 OH244729 5.394 4.132 21.779 -0.7968 0.2478 -0.4837 44889TIP3 H144730 5.411 4.097 21.867 -2.5067 1.2957 0.3152 44889TIP3 H244731 5.441 4.216 21.778 1.6106 -1.0200 -1.6657 44890TIP3 OH244732 1.969 0.183 22.157 0.1135 -0.5085 0.2736 44890TIP3 H144733 2.018 0.146 22.083 0.3857 0.5864 -0.1211 44890TIP3 H244734 1.980 0.120 22.227 2.7366 -0.0187 0.4221 44891TIP3 OH244735 3.455 11.141 2.756 1.2022 0.2849 0.4048 44891TIP3 H144736 3.436 11.050 2.731 0.1342 0.9878 -1.5489 44891TIP3 H244737 3.411 11.152 2.840 -0.4640 -0.4324 -0.3184 44892TIP3 OH244738 8.547 11.363 19.491 -0.1017 -0.1703 0.1433 44892TIP3 H144739 8.597 11.361 19.409 1.0744 -0.7152 0.8457 44892TIP3 H244740 8.483 11.433 19.479 1.3077 1.0545 -0.5165 44893TIP3 OH244741 11.371 3.833 20.971 -0.2602 -0.1287 0.3112 44893TIP3 H144742 11.339 3.824 21.061 -0.7777 -0.4415 0.0987 44893TIP3 H244743 11.416 3.917 20.970 -0.5755 0.0498 0.7645 44894TIP3 OH244744 1.423 0.261 18.847 0.5141 -0.0726 0.9246 44894TIP3 H144745 1.397 0.353 18.856 -0.1593 -0.3660 2.2493 44894TIP3 H244746 1.350 0.220 18.800 1.2693 0.2405 -0.5870 44895TIP3 OH244747 4.791 3.981 2.360 -0.5133 -0.2323 0.2218 44895TIP3 H144748 4.807 4.027 2.278 0.0408 -0.9412 -0.0796 44895TIP3 H244749 4.857 4.014 2.420 -0.4733 -0.2248 0.1740 44896TIP3 OH244750 6.916 5.151 21.361 -0.5784 -0.5257 0.0279 44896TIP3 H144751 6.877 5.064 21.354 -1.9056 0.1166 -1.1340 44896TIP3 H244752 6.969 5.147 21.441 -0.2431 -2.5121 -0.2314 44897TIP3 OH244753 1.187 11.452 21.525 -0.0947 -0.5374 0.1835 44897TIP3 H144754 1.237 11.534 21.528 -2.0650 0.7208 0.0086 44897TIP3 H244755 1.204 11.412 21.610 0.2006 0.4848 0.6329 44898TIP3 OH244756 5.168 2.975 2.194 -0.4058 0.0332 -0.2962 44898TIP3 H144757 5.169 2.965 2.099 -2.2207 -1.6089 -0.2107 44898TIP3 H244758 5.170 3.069 2.208 0.4101 0.3081 -1.9148 44899TIP3 OH244759 2.193 10.178 8.641 0.4310 -0.1367 -0.2418 44899TIP3 H144760 2.225 10.189 8.552 -0.7848 2.2628 -0.4685 44899TIP3 H244761 2.236 10.249 8.690 -1.4359 0.7040 0.2776 44900TIP3 OH244762 0.384 5.609 20.781 0.2560 -0.5080 0.2108 44900TIP3 H144763 0.439 5.658 20.842 -1.4805 0.3999 1.1486 44900TIP3 H244764 0.373 5.668 20.706 -0.3814 -0.1857 0.5510 44901TIP3 OH244765 9.077 3.654 3.956 0.1610 0.0889 0.3689 44901TIP3 H144766 9.104 3.683 4.043 0.8045 -1.6376 0.7991 44901TIP3 H244767 9.085 3.559 3.960 -2.1855 -0.2261 -0.8010 44902TIP3 OH244768 7.953 6.675 2.901 0.0456 0.2062 -0.3375 44902TIP3 H144769 7.903 6.756 2.906 0.3779 0.4270 -0.5605 44902TIP3 H244770 7.906 6.622 2.836 0.2018 0.4829 -0.6755 44903TIP3 OH244771 0.914 10.730 1.152 0.0795 0.0319 0.1360 44903TIP3 H144772 0.889 10.791 1.222 -0.8563 -0.6532 0.4249 44903TIP3 H244773 1.008 10.744 1.140 0.3386 -0.0875 1.7796 44904TIP3 OH244774 3.010 1.982 20.003 0.1014 -0.4801 0.8835 44904TIP3 H144775 3.013 2.077 19.989 -0.9902 -0.4283 0.9582 44904TIP3 H244776 2.921 1.965 20.031 0.3336 -1.5196 1.0044 44905TIP3 OH244777 7.936 5.144 11.559 0.1093 -0.3491 0.4163 44905TIP3 H144778 7.893 5.102 11.485 -2.5405 -2.0309 2.7148 44905TIP3 H244779 8.028 5.118 11.551 -0.3160 -1.4312 -1.6377 44906TIP3 OH244780 0.197 2.514 19.443 -0.0384 -0.6529 -0.0200 44906TIP3 H144781 0.102 2.508 19.457 -0.3262 2.9886 0.5016 44906TIP3 H244782 0.230 2.564 19.517 1.4842 2.2594 -2.4626 44907TIP3 OH244783 9.364 0.140 20.391 -0.2595 -0.1660 0.2124 44907TIP3 H144784 9.409 0.086 20.455 1.5587 1.2680 0.2323 44907TIP3 H244785 9.412 0.126 20.309 -0.7350 0.2310 -0.1440 44908TIP3 OH244786 3.990 8.156 20.799 0.5095 -0.2163 0.3949 44908TIP3 H144787 3.960 8.192 20.883 1.1140 2.1542 -0.3447 44908TIP3 H244788 4.085 8.169 20.800 0.2937 2.0568 -1.5711 44909TIP3 OH244789 4.594 1.882 0.468 0.3290 -0.7757 -0.5189 44909TIP3 H144790 4.648 1.887 0.547 -0.0534 1.8827 -0.3344 44909TIP3 H244791 4.590 1.972 0.436 -0.5385 -1.5783 -2.9107 44910TIP3 OH244792 2.102 8.631 0.200 0.3210 -0.5987 -0.2251 44910TIP3 H144793 2.055 8.683 0.135 0.4221 -1.1071 -0.7137 44910TIP3 H244794 2.105 8.686 0.278 0.1690 0.0037 -0.6425 44911TIP3 OH244795 7.653 7.021 2.723 0.1059 -0.1492 -0.9720 44911TIP3 H144796 7.569 7.019 2.768 0.3692 2.2156 -0.2314 44911TIP3 H244797 7.634 6.990 2.635 -1.2534 -0.9516 -0.4233 44912TIP3 OH244798 10.307 4.290 22.029 0.6347 -0.4951 0.1646 44912TIP3 H144799 10.350 4.206 22.011 2.3058 0.5216 -0.7986 44912TIP3 H244800 10.310 4.299 22.124 1.6398 -0.9162 0.1806 44913TIP3 OH244801 8.513 8.213 3.589 0.3705 -0.3526 1.1630 44913TIP3 H144802 8.454 8.223 3.664 0.7097 0.9189 1.2830 44913TIP3 H244803 8.455 8.218 3.513 0.2791 0.7874 1.2836 44914TIP3 OH244804 9.495 6.698 0.877 0.1867 -0.2938 -0.3471 44914TIP3 H144805 9.447 6.623 0.842 1.2147 -0.6087 -1.1452 44914TIP3 H244806 9.449 6.721 0.957 -0.4255 -1.4966 -0.3348 44915TIP3 OH244807 0.693 3.166 12.481 0.0077 -0.1767 0.3798 44915TIP3 H144808 0.692 3.168 12.577 0.5027 0.1326 0.3828 44915TIP3 H244809 0.748 3.091 12.460 3.0919 1.9226 0.3761 44916TIP3 OH244810 5.707 6.477 20.148 0.4140 0.0868 -0.5187 44916TIP3 H144811 5.684 6.434 20.231 0.5367 0.7772 -0.1219 44916TIP3 H244812 5.744 6.406 20.095 -1.1285 -0.7150 -0.5896 44917TIP3 OH244813 0.697 5.001 18.076 0.3474 0.1049 0.0764 44917TIP3 H144814 0.731 5.053 18.149 0.2132 0.1992 0.0725 44917TIP3 H244815 0.688 4.912 18.112 -0.5571 0.3303 0.4438 44918TIP3 OH244816 7.440 0.546 2.002 -0.2108 0.6097 -0.2461 44918TIP3 H144817 7.480 0.465 1.968 0.0748 0.3638 0.6473 44918TIP3 H244818 7.368 0.564 1.942 0.6952 0.5768 -1.3862 44919TIP3 OH244819 10.651 3.120 21.926 -0.0848 -0.3118 -0.3746 44919TIP3 H144820 10.709 3.117 22.002 0.7149 -0.6782 -0.9777 44919TIP3 H244821 10.708 3.145 21.853 -0.7850 -0.2123 -0.8980 44920TIP3 OH244822 10.641 11.368 20.990 -0.5688 -0.3273 -0.1613 44920TIP3 H144823 10.673 11.279 20.973 0.9952 0.1049 0.3601 44920TIP3 H244824 10.713 11.425 20.963 -0.4718 0.6492 1.9445 44921TIP3 OH244825 3.855 9.138 19.942 -0.0169 -0.3490 -0.2779 44921TIP3 H144826 3.891 9.176 20.022 -0.0998 -0.4749 -0.1818 44921TIP3 H244827 3.793 9.203 19.910 1.5817 0.7129 -1.4209 44922TIP3 OH244828 1.855 2.451 0.904 -0.0905 -0.3087 -0.2962 44922TIP3 H144829 1.857 2.532 0.954 0.0473 0.3218 -1.3039 44922TIP3 H244830 1.880 2.383 0.967 1.6462 0.6570 0.1220 44923TIP3 OH244831 7.923 0.018 0.024 -0.3961 -0.4724 0.3699 44923TIP3 H144832 7.913 0.050 0.114 -1.7003 0.5225 -0.0892 44923TIP3 H244833 7.845 -0.035 0.009 -1.3121 1.1049 -0.8236 44924TIP3 OH244834 7.771 7.599 2.958 0.0634 0.6620 0.6106 44924TIP3 H144835 7.797 7.687 2.982 0.6873 0.9822 -1.0715 44924TIP3 H244836 7.788 7.594 2.864 -0.1923 -1.1661 0.6232 44925TIP3 OH244837 3.145 0.665 3.084 -0.1474 -0.2372 -0.2437 44925TIP3 H144838 3.073 0.608 3.112 -0.0383 0.1809 0.9494 44925TIP3 H244839 3.182 0.698 3.166 1.3610 -0.3807 -0.8462 44926TIP3 OH244840 1.107 11.037 19.180 -0.3124 0.3519 -0.4737 44926TIP3 H144841 1.024 11.029 19.132 0.7026 -1.1067 -2.0872 44926TIP3 H244842 1.163 11.088 19.123 -0.1053 1.5109 0.7023 44927TIP3 OH244843 8.149 11.467 19.807 -0.1232 0.5029 -0.1003 44927TIP3 H144844 8.110 11.384 19.780 -1.2956 1.2844 -0.8884 44927TIP3 H244845 8.227 11.441 19.856 -0.6514 -1.0680 -0.0137 44928TIP3 OH244846 6.623 4.610 20.027 -0.0758 0.0804 -0.6297 44928TIP3 H144847 6.684 4.662 20.079 -2.1942 1.7894 0.3074 44928TIP3 H244848 6.674 4.582 19.951 1.7840 1.6459 -0.0358 44929TIP3 OH244849 2.005 10.736 22.267 -0.9757 -0.4166 0.3811 44929TIP3 H144850 1.958 10.665 22.312 -1.0884 -1.1502 -0.8686 44929TIP3 H244851 1.984 10.724 22.175 3.5991 -2.3885 -0.6939 44930TIP3 OH244852 8.514 2.938 1.886 0.5529 -0.8313 -0.3667 44930TIP3 H144853 8.586 2.972 1.940 -0.0406 -0.9417 0.5102 44930TIP3 H244854 8.551 2.933 1.798 1.5905 -0.7766 0.0480 44931TIP3 OH244855 5.939 6.472 19.939 -0.2525 0.3616 -0.0860 44931TIP3 H144856 5.901 6.387 19.957 -2.2633 1.2014 -0.1261 44931TIP3 H244857 5.967 6.468 19.847 -1.9256 0.2784 -0.6157 44932TIP3 OH244858 10.785 9.696 19.809 -0.0919 -0.7830 -0.0560 44932TIP3 H144859 10.829 9.622 19.767 0.5967 0.2007 -1.1322 44932TIP3 H244860 10.695 9.666 19.823 0.5356 -2.3388 0.9143 44933TIP3 OH244861 2.300 0.923 1.248 -0.0602 0.4719 -0.0790 44933TIP3 H144862 2.242 0.961 1.182 -0.3434 0.2026 0.0090 44933TIP3 H244863 2.387 0.927 1.210 0.0979 2.2684 0.3898 44934TIP3 OH244864 1.654 8.874 2.748 0.1448 -0.5163 -0.1608 44934TIP3 H144865 1.693 8.948 2.795 0.2253 -0.8635 0.3213 44934TIP3 H244866 1.660 8.899 2.656 0.1211 0.1048 0.0016 44935TIP3 OH244867 6.048 3.075 19.283 -0.5030 0.2127 0.3225 44935TIP3 H144868 6.143 3.077 19.295 -0.3919 -0.8196 -0.2762 44935TIP3 H244869 6.017 3.152 19.330 0.4391 -0.5535 2.3490 44936TIP3 OH244870 2.300 1.403 2.824 -0.7235 0.4847 -0.1050 44936TIP3 H144871 2.239 1.408 2.750 0.0792 -0.0681 -0.8212 44936TIP3 H244872 2.326 1.493 2.840 0.0781 0.4847 -1.3433 44937TIP3 OH244873 1.194 0.464 21.103 -0.6270 0.4367 0.0633 44937TIP3 H144874 1.194 0.557 21.080 0.4325 0.8680 1.6011 44937TIP3 H244875 1.137 0.458 21.179 1.7546 0.4762 1.9863 44938TIP3 OH244876 5.337 10.345 19.616 0.3447 -0.5974 -0.3100 44938TIP3 H144877 5.372 10.282 19.679 -0.0754 -0.8057 -0.2885 44938TIP3 H244878 5.269 10.298 19.569 -0.0594 -0.1251 -0.2085 44939TIP3 OH244879 1.425 9.693 1.117 0.4261 0.3562 -0.5955 44939TIP3 H144880 1.391 9.778 1.090 -0.6255 -0.4185 -1.8426 44939TIP3 H244881 1.520 9.707 1.125 0.5930 1.1324 -3.0463 44940TIP3 OH244882 3.647 8.178 21.924 0.4353 -0.4458 0.5697 44940TIP3 H144883 3.678 8.268 21.923 0.5674 -0.4703 1.4577 44940TIP3 H244884 3.639 8.156 22.017 -3.1489 -0.1277 0.4767 44941TIP3 OH244885 6.727 8.956 2.142 -0.3564 0.1147 -0.1896 44941TIP3 H144886 6.810 9.004 2.137 0.0069 -0.2771 1.4674 44941TIP3 H244887 6.754 8.864 2.137 -0.9309 0.0101 -2.0233 44942TIP3 OH244888 5.619 0.475 0.917 0.2680 -0.0522 -0.1741 44942TIP3 H144889 5.690 0.456 0.978 0.8020 0.7538 -0.5386 44942TIP3 H244890 5.588 0.388 0.890 0.1687 -0.4231 1.0478 44943TIP3 OH244891 6.538 4.818 3.750 -0.1078 0.0690 0.0617 44943TIP3 H144892 6.621 4.812 3.703 -1.1706 -2.9823 -1.7153 44943TIP3 H244893 6.542 4.749 3.816 -0.8741 0.5382 0.6168 44944TIP3 OH244894 1.993 7.225 1.980 0.1475 0.3262 0.0575 44944TIP3 H144895 1.983 7.284 2.054 0.6169 -0.8550 1.0899 44944TIP3 H244896 2.026 7.281 1.909 -0.2335 1.4545 0.7501 44945TIP3 OH244897 1.560 9.117 22.394 0.0619 -0.0215 -0.0024 44945TIP3 H144898 1.476 9.078 22.369 0.6289 -1.2244 -0.1126 44945TIP3 H244899 1.545 9.211 22.389 -1.0858 -0.2167 -0.6953 44946TIP3 OH244900 2.203 4.125 3.827 0.1049 0.2460 0.5178 44946TIP3 H144901 2.210 4.038 3.789 2.7593 -0.1982 1.7729 44946TIP3 H244902 2.230 4.114 3.918 -0.8594 2.1636 1.1113 44947TIP3 OH244903 2.531 4.161 0.875 -0.2978 0.1615 -0.0042 44947TIP3 H144904 2.603 4.113 0.915 1.2734 0.6427 -2.0892 44947TIP3 H244905 2.536 4.248 0.914 -1.6943 -0.6072 2.0538 44948TIP3 OH244906 7.990 1.446 22.366 -0.2852 -0.1321 -0.2745 44948TIP3 H144907 7.919 1.476 22.422 -0.5152 -1.9396 0.4696 44948TIP3 H244908 7.979 1.351 22.361 1.1356 -0.2784 -1.4601 44949TIP3 OH244909 4.451 1.773 21.430 0.1620 -0.5978 -0.2676 44949TIP3 H144910 4.430 1.680 21.422 1.8530 -0.9345 -1.4752 44949TIP3 H244911 4.524 1.775 21.492 -0.5768 0.0588 0.5999 44950TIP3 OH244912 2.031 10.827 19.855 -0.3367 0.1040 -0.1496 44950TIP3 H144913 2.063 10.858 19.940 0.0428 0.5297 -0.4390 44950TIP3 H244914 1.980 10.749 19.875 1.6437 -1.1588 0.2510 44951TIP3 OH244915 11.250 9.596 3.218 0.1448 0.5609 -0.1792 44951TIP3 H144916 11.201 9.669 3.256 1.6885 1.0100 1.0645 44951TIP3 H244917 11.264 9.537 3.292 -0.4304 -0.6660 -1.0098 44952TIP3 OH244918 6.650 1.666 0.549 -0.0371 0.5816 -0.1152 44952TIP3 H144919 6.727 1.683 0.494 -1.1049 0.3155 -1.7637 44952TIP3 H244920 6.656 1.731 0.619 0.7398 1.7916 -1.2402 44953TIP3 OH244921 10.058 7.667 0.698 0.1430 0.3889 -0.2850 44953TIP3 H144922 9.971 7.638 0.725 1.1658 -0.9256 1.8796 44953TIP3 H244923 10.110 7.586 0.692 2.0040 1.3341 1.6579 44954TIP3 OH244924 10.589 10.002 21.134 -0.4565 0.6920 0.0588 44954TIP3 H144925 10.585 9.995 21.230 1.7496 -0.2126 0.1345 44954TIP3 H244926 10.517 9.946 21.103 1.6049 -2.9667 1.2002 44955TIP3 OH244927 4.310 11.471 21.732 -0.2659 0.3659 0.1034 44955TIP3 H144928 4.260 11.392 21.710 -1.3657 0.9163 0.5089 44955TIP3 H244929 4.265 11.506 21.810 -0.3437 1.8459 -0.5735 44956TIP3 OH244930 5.538 3.494 21.049 -0.3653 0.1474 -0.0554 44956TIP3 H144931 5.537 3.465 21.141 1.1589 -2.6726 -0.7831 44956TIP3 H244932 5.447 3.485 21.020 -0.2989 -2.4872 0.3002 44957TIP3 OH244933 11.435 5.501 20.288 -0.5121 0.2077 -0.6329 44957TIP3 H144934 11.436 5.591 20.322 -1.4526 -0.3081 0.8648 44957TIP3 H244935 11.507 5.458 20.334 0.1259 0.2568 -1.5693 44958TIP3 OH244936 5.792 4.170 19.229 -0.2310 -0.0639 -0.6056 44958TIP3 H144937 5.750 4.088 19.201 -0.1980 0.3889 -2.0543 44958TIP3 H244938 5.740 4.199 19.304 -1.1379 -0.6722 -0.9774 44959TIP3 OH244939 6.127 1.232 20.942 -0.3155 -0.2376 -0.5598 44959TIP3 H144940 6.175 1.199 21.018 -2.4988 0.3030 1.1654 44959TIP3 H244941 6.039 1.194 20.951 -1.2753 1.5971 -1.5771 44960TIP3 OH244942 4.875 0.127 22.472 0.1302 -0.5927 0.3770 44960TIP3 H144943 4.898 0.123 22.565 -1.0332 1.9341 0.8466 44960TIP3 H244944 4.783 0.155 22.471 -0.0629 -1.1605 -1.5449 44961TIP3 OH244945 1.875 2.533 20.560 0.3769 0.9055 -0.1010 44961TIP3 H144946 1.889 2.481 20.639 -0.4294 1.3519 0.3435 44961TIP3 H244947 1.853 2.469 20.493 3.5604 0.2158 -0.6638 44962TIP3 OH244948 7.155 8.381 21.032 -0.6915 -0.2160 0.0319 44962TIP3 H144949 7.089 8.312 21.041 -0.5159 -0.3294 0.4535 44962TIP3 H244950 7.191 8.391 21.120 -0.0478 -0.2454 -0.2247 44963TIP3 OH244951 1.397 2.413 3.696 0.2506 0.0850 -0.4255 44963TIP3 H144952 1.432 2.408 3.785 -0.1019 -0.9325 -0.3354 44963TIP3 H244953 1.471 2.440 3.642 0.4235 0.8832 0.1980 44964TIP3 OH244954 7.347 11.434 20.241 0.0099 -0.1318 0.0069 44964TIP3 H144955 7.419 11.397 20.293 2.7456 2.4073 -1.6523 44964TIP3 H244956 7.379 11.430 20.151 -2.1069 0.8299 -0.8429 44965TIP3 OH244957 10.512 11.077 3.114 -0.1856 -0.6036 -0.2245 44965TIP3 H144958 10.484 11.016 3.182 -1.4207 1.5531 1.3248 44965TIP3 H244959 10.543 11.154 3.162 -1.4573 1.1588 -2.0628 44966TIP3 OH244960 6.506 6.961 1.686 -0.6072 -0.0638 -0.2157 44966TIP3 H144961 6.461 6.927 1.608 -1.1749 0.6865 -0.2244 44966TIP3 H244962 6.540 6.883 1.729 -1.9122 -0.6631 -0.2113 44967TIP3 OH244963 0.189 9.074 2.032 -0.4123 0.0726 -0.6513 44967TIP3 H144964 0.152 9.028 2.107 1.9126 1.5635 1.5884 44967TIP3 H244965 0.238 9.007 1.984 1.8517 -0.2029 1.8249 44968TIP3 OH244966 7.774 3.787 21.228 -0.3641 0.1753 0.3593 44968TIP3 H144967 7.806 3.724 21.292 0.9504 1.7921 1.3969 44968TIP3 H244968 7.712 3.738 21.173 -0.2300 -1.6812 1.7928 44969TIP3 OH244969 6.454 5.044 0.375 0.1479 -0.1795 -0.0503 44969TIP3 H144970 6.476 5.128 0.336 1.9054 -0.9194 -0.7641 44969TIP3 H244971 6.428 5.065 0.465 -2.4705 1.3983 -1.0460 44970TIP3 OH244972 2.826 2.829 1.182 -0.1363 0.0348 0.4273 44970TIP3 H144973 2.903 2.793 1.139 -0.4008 -0.5658 0.4338 44970TIP3 H244974 2.835 2.924 1.175 -0.5005 -0.0392 -1.5546 44971TIP3 OH244975 0.044 8.050 0.448 0.1074 0.1042 -0.1334 44971TIP3 H144976 0.050 8.069 0.542 -3.0343 -2.8231 0.8829 44971TIP3 H244977 0.089 7.966 0.439 -1.1546 -0.5251 -0.8248 44972TIP3 OH244978 7.370 8.179 2.314 0.1285 0.6428 -0.2375 44972TIP3 H144979 7.462 8.170 2.289 0.3866 1.2777 0.4278 44972TIP3 H244980 7.369 8.160 2.408 -1.1301 -3.7372 -0.8992 44973TIP3 OH244981 5.170 4.480 18.979 -0.1339 -0.0519 -0.1995 44973TIP3 H144982 5.231 4.420 18.936 1.4605 -0.0942 1.9536 44973TIP3 H244983 5.146 4.435 19.060 -1.3761 0.8885 -0.0299 44974TIP3 OH244984 10.167 11.436 0.741 -0.2518 0.1245 -0.5274 44974TIP3 H144985 10.196 11.429 0.832 -0.0404 -0.2515 -0.6246 44974TIP3 H244986 10.085 11.388 0.739 -0.1594 -0.0315 -0.5792 44975TIP3 OH244987 4.401 1.981 2.197 -0.0354 -0.4978 -0.1860 44975TIP3 H144988 4.408 2.032 2.116 2.1362 -0.3816 0.0194 44975TIP3 H244989 4.349 2.036 2.255 1.8141 1.3345 -0.1409 44976TIP3 OH244990 2.830 2.214 0.482 -0.1164 -0.0577 0.4080 44976TIP3 H144991 2.738 2.188 0.482 -0.4852 1.1840 0.1897 44976TIP3 H244992 2.863 2.191 0.396 -0.1549 -0.7253 0.5713 44977TIP3 OH244993 7.104 6.417 21.702 -0.2948 0.4801 0.2298 44977TIP3 H144994 7.083 6.402 21.610 -2.4254 0.1205 0.7174 44977TIP3 H244995 7.114 6.512 21.709 -0.6825 0.5622 -0.2799 44978TIP3 OH244996 6.779 6.471 20.658 0.2078 0.2008 -0.2281 44978TIP3 H144997 6.754 6.550 20.706 2.8970 0.3427 1.0984 44978TIP3 H244998 6.778 6.499 20.566 0.3803 1.5682 0.1569 44979TIP3 OH244999 8.820 3.334 22.358 -0.0141 -0.1785 -0.3248 44979TIP3 H145000 8.896 3.369 22.311 -0.4225 0.0722 -0.7952 44979TIP3 H245001 8.744 3.374 22.316 -0.4855 -1.4855 -0.7557 44980TIP3 OH245002 4.307 1.065 21.491 -0.1623 0.1048 -0.1383 44980TIP3 H145003 4.255 1.047 21.413 -0.3591 4.2674 -1.1612 44980TIP3 H245004 4.398 1.065 21.460 -0.3050 2.9475 -0.7908 44981TIP3 OH245005 7.851 10.016 20.091 0.2076 -0.3117 0.5102 44981TIP3 H145006 7.838 10.098 20.043 -1.0840 -0.2716 0.8853 44981TIP3 H245007 7.816 9.948 20.032 0.5349 -0.5030 0.5338 44982TIP3 OH245008 2.539 6.997 20.435 0.2432 -0.1404 -0.1767 44982TIP3 H145009 2.603 7.001 20.364 1.5075 -2.0459 0.7468 44982TIP3 H245010 2.500 6.910 20.427 -0.4225 0.0525 0.7737 44983TIP3 OH245011 3.600 0.342 0.874 0.2931 -0.2674 -0.2172 44983TIP3 H145012 3.508 0.336 0.902 0.2997 -1.2615 -0.3711 44983TIP3 H245013 3.650 0.339 0.955 0.2628 -1.9181 -0.2297 44984TIP3 OH245014 4.864 7.441 21.258 0.0591 0.6288 -0.4684 44984TIP3 H145015 4.949 7.480 21.240 0.1882 -0.8663 -3.8564 44984TIP3 H245016 4.801 7.509 21.234 0.2543 1.2413 0.6875 44985TIP3 OH245017 9.204 4.975 0.242 0.1070 0.2907 -0.2476 44985TIP3 H145018 9.256 4.994 0.320 -0.9627 0.8626 0.3377 44985TIP3 H245019 9.171 4.886 0.256 -0.7747 0.6972 0.3682 44986TIP3 OH245020 9.273 6.525 2.260 -0.2264 -0.0199 0.2709 44986TIP3 H145021 9.367 6.541 2.269 -0.2509 -0.1185 0.7157 44986TIP3 H245022 9.246 6.578 2.185 0.3042 -0.4806 -0.2590 44987TIP3 OH245023 3.469 7.784 3.427 0.1243 0.2791 0.0295 44987TIP3 H145024 3.500 7.869 3.461 1.9299 -0.5917 0.7140 44987TIP3 H245025 3.442 7.803 3.337 4.4027 0.9430 -1.3807 44988TIP3 OH245026 11.325 8.124 2.272 0.3664 -0.0775 0.3022 44988TIP3 H145027 11.323 8.070 2.351 0.4834 -1.1861 -0.4293 44988TIP3 H245028 11.394 8.189 2.288 2.4418 -2.0785 0.0101 44989TIP3 OH245029 11.160 10.246 18.809 -0.0193 0.3243 0.2656 44989TIP3 H145030 11.067 10.263 18.822 0.1195 2.3157 -1.0058 44989TIP3 H245031 11.201 10.332 18.804 1.8728 -0.4981 0.5208 44990TIP3 OH245032 0.707 3.029 20.389 -0.2247 0.1874 0.1940 44990TIP3 H145033 0.730 3.122 20.381 -0.2515 0.3573 1.7921 44990TIP3 H245034 0.612 3.029 20.401 -0.8209 -0.3257 -3.2758 44991TIP3 OH245035 10.783 5.207 0.205 0.1197 0.1861 -0.0708 44991TIP3 H145036 10.712 5.240 0.258 -0.0061 -0.0472 -0.0933 44991TIP3 H245037 10.761 5.116 0.188 0.7125 -0.0589 0.4186 44992TIP3 OH245038 5.052 3.920 4.414 0.1619 -0.4686 -0.3320 44992TIP3 H145039 5.013 3.937 4.329 -0.2476 0.0530 -0.0476 44992TIP3 H245040 5.107 3.997 4.431 1.3216 -1.1763 -0.7177 44993TIP3 OH245041 10.962 6.968 2.036 -0.5041 0.1980 0.5415 44993TIP3 H145042 10.963 6.986 1.942 1.1615 2.6070 0.9397 44993TIP3 H245043 10.988 6.876 2.043 0.9374 0.4128 -1.2781 44994TIP3 OH245044 5.236 4.872 20.393 -0.2610 -0.3436 -0.0132 44994TIP3 H145045 5.254 4.881 20.299 0.8175 -1.4615 0.0650 44994TIP3 H245046 5.277 4.789 20.417 -2.6333 -1.3477 0.9409 44995TIP3 OH245047 4.314 7.534 21.586 -0.1418 0.1751 0.3986 44995TIP3 H145048 4.314 7.629 21.599 -1.4173 -0.0571 2.4780 44995TIP3 H245049 4.222 7.508 21.596 -0.4069 -0.9488 -3.4569 44996TIP3 OH245050 7.218 3.055 2.373 0.3672 0.3837 0.4421 44996TIP3 H145051 7.289 3.086 2.317 0.1036 -0.6856 -0.5268 44996TIP3 H245052 7.155 3.015 2.312 0.6822 -1.9961 1.5664 44997TIP3 OH245053 2.617 4.682 18.928 0.4674 -0.4925 0.2911 44997TIP3 H145054 2.695 4.654 18.881 2.3051 -0.2719 2.9945 44997TIP3 H245055 2.547 4.624 18.896 2.1754 -2.0933 -0.7158 44998TIP3 OH245056 2.208 10.840 0.425 -0.9205 0.0151 -0.1423 44998TIP3 H145057 2.300 10.816 0.421 0.0351 2.5451 2.3832 44998TIP3 H245058 2.208 10.936 0.419 -3.1692 0.2155 1.5883 44999TIP3 OH245059 11.294 2.814 2.085 0.2927 -0.5604 -0.6812 44999TIP3 H145060 11.216 2.803 2.030 0.5971 -0.0774 -1.2132 44999TIP3 H245061 11.282 2.751 2.156 -1.6676 0.9845 0.4772 45000TIP3 OH245062 6.413 10.211 2.185 -0.2109 0.0874 0.7133 45000TIP3 H145063 6.435 10.304 2.175 -0.6924 0.3774 2.0762 45000TIP3 H245064 6.493 10.165 2.159 -0.0025 0.8742 -0.0923 45001TIP3 OH245065 2.083 8.722 21.779 0.5650 -0.5437 -0.1724 45001TIP3 H145066 2.170 8.753 21.803 0.9713 -0.3651 -1.7633 45001TIP3 H245067 2.025 8.797 21.794 0.6497 -0.7068 1.0188 45002TIP3 OH245068 10.845 10.329 19.857 0.2798 -0.3328 0.4798 45002TIP3 H145069 10.837 10.262 19.790 1.6561 1.1726 -1.2927 45002TIP3 H245070 10.939 10.338 19.871 0.2479 2.2411 -0.4842 45003TIP3 OH245071 4.712 9.499 2.972 -0.2789 -0.3179 0.2167 45003TIP3 H145072 4.636 9.472 2.919 0.5900 0.4055 -1.4986 45003TIP3 H245073 4.774 9.427 2.961 0.2446 0.2329 -0.5056 45004TIP3 OH245074 4.924 5.109 22.325 -0.2870 0.1334 -0.1884 45004TIP3 H145075 4.853 5.081 22.267 -0.7879 1.4794 -0.2595 45004TIP3 H245076 5.003 5.100 22.273 -0.5888 0.1547 -0.6610 45005TIP3 OH245077 6.899 2.929 21.944 0.1656 0.2250 -0.6872 45005TIP3 H145078 6.865 2.839 21.942 -0.9693 0.5052 1.9150 45005TIP3 H245079 6.830 2.980 21.986 1.2301 2.1510 -1.1366 45006TIP3 OH245080 6.484 8.847 0.881 -0.0442 0.4525 -0.6668 45006TIP3 H145081 6.463 8.792 0.805 -1.2605 0.5827 -0.4544 45006TIP3 H245082 6.505 8.785 0.951 -1.5976 0.2183 -0.3751 45007TIP3 OH245083 10.055 9.762 21.337 -0.8761 0.0382 0.2817 45007TIP3 H145084 10.083 9.770 21.246 1.7092 0.5381 1.0234 45007TIP3 H245085 9.987 9.695 21.336 -1.0104 0.1253 -2.0057 45008TIP3 OH245086 8.109 2.894 22.443 -0.6525 0.1808 -0.0540 45008TIP3 H145087 8.066 2.949 22.509 -1.4268 -0.9724 0.4439 45008TIP3 H245088 8.152 2.956 22.384 0.2567 1.2506 1.6440 45009TIP3 OH245089 10.837 10.611 22.165 0.3566 0.0918 0.0674 45009TIP3 H145090 10.905 10.637 22.227 0.9487 0.0319 -0.5410 45009TIP3 H245091 10.842 10.515 22.163 0.7637 0.1223 -0.5320 45010TIP3 OH245092 3.934 4.784 20.429 -0.2908 -0.0742 0.0912 45010TIP3 H145093 3.880 4.856 20.396 -0.0442 -0.4771 -1.2563 45010TIP3 H245094 3.881 4.744 20.498 -0.9984 0.5732 -0.0637 45011TIP3 OH245095 2.540 8.182 21.135 0.1792 -0.1308 -0.1263 45011TIP3 H145096 2.587 8.190 21.218 -0.7343 2.0095 0.2610 45011TIP3 H245097 2.608 8.188 21.068 0.5890 2.9461 0.4145 45012TIP3 OH245098 10.240 3.411 19.592 -0.3135 -0.6196 -0.2409 45012TIP3 H145099 10.318 3.363 19.562 0.8373 0.7708 0.3949 45012TIP3 H245100 10.262 3.438 19.681 -1.7322 -0.5955 0.1158 45013TIP3 OH245101 1.682 7.084 1.281 0.5464 -0.0585 0.1021 45013TIP3 H145102 1.594 7.054 1.260 0.6905 -1.0955 0.9241 45013TIP3 H245103 1.679 7.179 1.267 -0.8385 -0.0099 0.6149 45014TIP3 OH245104 10.022 2.185 20.586 0.0192 0.0407 0.3889 45014TIP3 H145105 10.089 2.116 20.584 1.4198 1.2470 2.1095 45014TIP3 H245106 10.000 2.193 20.679 -1.0243 1.0679 0.0684 45015TIP3 OH245107 3.271 2.560 0.330 -0.0666 -0.3758 0.3032 45015TIP3 H145108 3.272 2.468 0.357 0.7149 -0.2944 0.5767 45015TIP3 H245109 3.179 2.584 0.331 -0.9298 -2.3588 -3.9783 45016TIP3 OH245110 6.013 1.264 4.085 0.0132 0.3980 -0.1110 45016TIP3 H145111 5.946 1.278 4.018 -1.1425 2.9734 1.4412 45016TIP3 H245112 6.057 1.183 4.058 -2.6252 -0.5293 -2.1028 45017TIP3 OH245113 5.260 5.765 4.846 -0.0336 -0.1442 0.3140 45017TIP3 H145114 5.273 5.760 4.751 0.2160 -1.8457 0.4049 45017TIP3 H245115 5.335 5.717 4.882 -0.0695 0.5799 1.3840 45018TIP3 OH245116 2.151 7.575 20.027 -0.1270 -0.5532 0.1191 45018TIP3 H145117 2.183 7.539 19.944 0.2740 -1.7057 0.7503 45018TIP3 H245118 2.190 7.519 20.094 -1.3798 -0.3643 1.0410 45019TIP3 OH245119 7.768 11.135 18.529 0.0457 -0.1998 -0.6784 45019TIP3 H145120 7.802 11.224 18.544 0.0553 -0.3720 0.4062 45019TIP3 H245121 7.675 11.147 18.515 0.1228 0.0238 -1.0211 45020TIP3 OH245122 2.817 4.062 2.443 0.1033 -0.4019 -0.0621 45020TIP3 H145123 2.772 3.980 2.465 1.7493 -1.3684 -0.1043 45020TIP3 H245124 2.751 4.113 2.396 -1.0162 -1.6340 0.0856 45021TIP3 OH245125 0.726 9.296 0.331 -0.8486 0.3244 0.0752 45021TIP3 H145126 0.805 9.338 0.364 -1.2339 0.6011 0.6561 45021TIP3 H245127 0.728 9.312 0.237 0.1773 -0.3359 -0.0342 45022TIP3 OH245128 10.222 11.085 0.867 -0.1068 0.2695 0.2067 45022TIP3 H145129 10.279 11.116 0.937 0.1320 1.9530 -0.6832 45022TIP3 H245130 10.270 11.014 0.825 0.4664 0.3662 0.6947 45023TIP3 OH245131 7.621 10.884 18.836 0.3430 -0.0583 -0.0158 45023TIP3 H145132 7.663 10.968 18.817 -0.0863 -0.2139 -1.8416 45023TIP3 H245133 7.690 10.830 18.873 1.0489 0.5716 -0.3804 45024TIP3 OH245134 6.311 9.403 20.525 -0.2570 -0.1029 -0.0072 45024TIP3 H145135 6.299 9.372 20.435 -2.6549 -0.6709 0.4366 45024TIP3 H245136 6.276 9.492 20.524 -2.6939 -0.9721 0.8369 45025TIP3 OH245137 4.163 9.774 1.307 0.2934 0.6436 0.3553 45025TIP3 H145138 4.207 9.856 1.329 1.1045 0.1098 0.7757 45025TIP3 H245139 4.103 9.759 1.380 1.3905 -0.0031 1.1451 45026TIP3 OH245140 2.441 1.596 2.021 0.0034 -0.0665 0.5872 45026TIP3 H145141 2.437 1.691 2.032 0.8683 -0.0611 0.9395 45026TIP3 H245142 2.381 1.563 2.088 -0.4630 0.2352 0.3243 45027TIP3 OH245143 6.203 9.474 0.867 -1.0956 -0.5350 -0.0194 45027TIP3 H145144 6.178 9.493 0.777 0.0207 0.7867 -0.0777 45027TIP3 H245145 6.297 9.488 0.870 -1.0238 -1.1183 1.2253 45028TIP3 OH245146 9.214 7.694 0.367 -0.7001 -0.6565 0.5411 45028TIP3 H145147 9.245 7.776 0.403 -0.9510 0.9150 -2.5387 45028TIP3 H245148 9.292 7.640 0.357 0.3501 1.2040 -2.1109 45029TIP3 OH245149 8.630 6.716 2.487 -0.1226 -0.3758 -0.2609 45029TIP3 H145150 8.704 6.664 2.519 -0.3016 0.3485 1.4327 45029TIP3 H245151 8.670 6.797 2.456 -0.0275 -0.7571 -1.1478 45030TIP3 OH245152 7.761 6.575 1.256 -0.7726 -0.0274 0.1704 45030TIP3 H145153 7.835 6.631 1.280 0.0230 -1.0010 0.0622 45030TIP3 H245154 7.735 6.604 1.169 1.1647 -1.3124 -0.9112 45031TIP3 OH245155 5.001 8.692 21.534 0.2546 -0.0392 0.2554 45031TIP3 H145156 5.096 8.699 21.541 0.1707 0.7768 0.7473 45031TIP3 H245157 4.972 8.778 21.505 -0.4357 0.1685 1.4432 45032TIP3 OH245158 0.212 7.520 22.429 1.0112 0.1465 0.5010 45032TIP3 H145159 0.129 7.473 22.436 1.1210 -0.3707 -1.2091 45032TIP3 H245160 0.270 7.458 22.384 1.8282 1.0968 0.2243 45033TIP3 OH245161 3.405 8.651 -0.035 -0.1219 -0.1364 0.1564 45033TIP3 H145162 3.433 8.601 0.042 0.0778 -0.0366 0.1483 45033TIP3 H245163 3.350 8.721 0.001 -1.5297 -1.1444 0.0652 45034TIP3 OH245164 0.299 10.493 19.740 0.5377 0.1831 0.2948 45034TIP3 H145165 0.229 10.521 19.800 -1.1226 -2.0444 -0.4892 45034TIP3 H245166 0.255 10.438 19.676 2.9542 -0.8593 -0.5752 45035TIP3 OH245167 1.264 5.062 21.471 -0.6086 0.4894 0.0337 45035TIP3 H145168 1.338 5.106 21.512 -0.1377 0.5817 -0.8896 45035TIP3 H245169 1.193 5.069 21.534 0.4926 -0.6343 1.4633 45036TIP3 OH245170 0.275 3.826 2.910 -0.1177 -0.2581 -0.0779 45036TIP3 H145171 0.351 3.880 2.890 -1.8809 2.9311 1.0742 45036TIP3 H245172 0.253 3.848 3.001 -3.8050 0.9773 -1.0752 45037TIP3 OH245173 2.129 7.491 21.323 0.5881 0.4083 0.3125 45037TIP3 H145174 2.126 7.582 21.353 0.1177 -0.0721 1.8116 45037TIP3 H245175 2.127 7.497 21.228 -0.1178 1.9550 0.3927 45038TIP3 OH245176 2.223 6.144 22.134 -0.4418 -0.1568 0.4691 45038TIP3 H145177 2.217 6.230 22.176 1.8929 0.4592 -0.3205 45038TIP3 H245178 2.151 6.143 22.070 -0.8125 0.9856 0.8499 45039TIP3 OH245179 5.013 8.837 20.851 0.8058 0.0481 0.0494 45039TIP3 H145180 4.965 8.759 20.880 -0.7430 1.1639 0.6166 45039TIP3 H245181 5.092 8.838 20.905 0.1152 -0.3416 1.1174 45040TIP3 OH245182 2.540 0.104 0.536 0.2583 -0.0824 -0.4241 45040TIP3 H145183 2.511 0.031 0.590 1.4403 -1.4359 -1.5379 45040TIP3 H245184 2.473 0.112 0.468 -1.6871 2.1715 1.5520 45041TIP3 OH245185 11.278 8.821 19.368 -0.0575 -0.1645 -0.0130 45041TIP3 H145186 11.346 8.791 19.428 -0.6829 0.1688 0.8916 45041TIP3 H245187 11.244 8.741 19.328 -0.0279 -0.4491 0.5184 45042TIP3 OH245188 9.698 8.012 20.930 0.1814 -0.1806 0.3098 45042TIP3 H145189 9.763 7.942 20.923 0.9710 0.5315 0.2633 45042TIP3 H245190 9.734 8.083 20.877 0.0570 0.7433 1.4163 45043TIP3 OH245191 11.118 4.191 1.319 0.0141 -0.9036 0.1945 45043TIP3 H145192 11.101 4.269 1.372 2.2708 -0.5029 0.4365 45043TIP3 H245193 11.089 4.118 1.373 -1.2531 -0.3151 0.3542 45044TIP3 OH245194 9.719 9.254 2.020 0.3167 0.9819 0.3289 45044TIP3 H145195 9.682 9.299 1.944 2.3610 1.1036 -0.6665 45044TIP3 H245196 9.661 9.180 2.036 0.0079 0.7719 -1.5800 45045TIP3 OH245197 3.196 4.592 -0.024 -0.0422 -0.0599 -0.0190 45045TIP3 H145198 3.189 4.497 -0.014 -0.2826 -0.0537 -0.1121 45045TIP3 H245199 3.133 4.626 0.040 -0.9507 0.0043 -0.9209 45046TIP3 OH245200 0.936 0.500 18.243 -0.1940 -0.2971 0.2840 45046TIP3 H145201 0.902 0.561 18.178 -0.5576 1.1280 1.7535 45046TIP3 H245202 0.878 0.423 18.236 1.1004 -1.1420 -2.5171 45047TIP3 OH245203 6.083 10.003 19.871 0.1446 -0.1047 -1.2314 45047TIP3 H145204 6.078 10.033 19.780 0.4477 -0.1663 -1.2681 45047TIP3 H245205 6.036 10.069 19.921 -2.5556 -1.4505 -1.7557 45048TIP3 OH245206 7.409 8.472 19.253 -0.1594 0.3634 -0.0136 45048TIP3 H145207 7.338 8.524 19.290 -0.5394 -0.3411 0.2685 45048TIP3 H245208 7.371 8.385 19.239 0.3957 0.2180 -0.6961 45049TIP3 OH245209 3.281 8.611 4.182 -0.2445 0.5283 -0.4077 45049TIP3 H145210 3.321 8.530 4.151 2.0447 0.8793 1.3323 45049TIP3 H245211 3.308 8.677 4.118 1.0533 0.5303 0.0993 45050TIP3 OH245212 2.500 1.434 20.066 0.1854 -0.3028 0.7944 45050TIP3 H145213 2.495 1.516 20.115 0.9706 -0.4922 1.2113 45050TIP3 H245214 2.594 1.420 20.052 -0.0002 -0.4584 -0.4282 45051TIP3 OH245215 6.986 2.205 21.963 0.1156 0.0863 0.2842 45051TIP3 H145216 6.956 2.194 22.053 -0.2852 0.6417 0.2219 45051TIP3 H245217 7.033 2.288 21.962 -0.4260 0.4002 -0.1491 45052TIP3 OH245218 2.393 10.307 20.760 0.0727 -0.2859 -0.3354 45052TIP3 H145219 2.355 10.395 20.762 1.4157 0.3564 2.4042 45052TIP3 H245220 2.381 10.274 20.849 -0.3715 -2.9250 -1.2826 45053TIP3 OH245221 9.935 7.409 19.892 0.1699 0.2011 -0.5161 45053TIP3 H145222 10.010 7.359 19.923 0.0967 -0.0952 -0.8094 45053TIP3 H245223 9.866 7.344 19.879 0.3139 0.2540 -1.6569 45054TIP3 OH245224 10.251 4.829 21.013 0.0842 -0.0330 -0.3089 45054TIP3 H145225 10.267 4.861 20.924 0.7166 0.1874 -0.1218 45054TIP3 H245226 10.247 4.909 21.067 0.5735 -0.2119 -0.0053 45055TIP3 OH245227 7.384 10.306 2.599 -0.5870 0.6891 -0.1850 45055TIP3 H145228 7.398 10.215 2.575 0.1191 0.4544 1.0043 45055TIP3 H245229 7.472 10.341 2.613 -0.8382 1.6242 -0.8719 45056TIP3 OH245230 8.623 0.627 1.909 1.0968 0.9208 0.5257 45056TIP3 H145231 8.663 0.549 1.870 -1.0210 -0.4982 1.0181 45056TIP3 H245232 8.608 0.686 1.836 0.1592 -0.3461 -0.3366 45057TIP3 OH245233 4.532 0.294 20.648 -0.0275 -0.1332 -0.1586 45057TIP3 H145234 4.563 0.336 20.729 -2.0538 -0.8936 1.0837 45057TIP3 H245235 4.523 0.367 20.586 -0.4233 0.7992 0.9542 45058TIP3 OH245236 3.925 6.346 2.643 -0.3398 0.3607 -0.0148 45058TIP3 H145237 3.840 6.328 2.603 -1.2207 0.2620 1.8110 45058TIP3 H245238 3.973 6.397 2.576 -2.0171 0.8895 -0.8717 45059TIP3 OH245239 10.761 4.016 1.478 -1.0105 0.0291 -0.0497 45059TIP3 H145240 10.768 3.973 1.393 -0.5588 0.5004 -0.2586 45059TIP3 H245241 10.730 4.104 1.457 3.2860 1.7455 -0.2517 45060TIP3 OH245242 9.553 5.348 21.588 -0.3798 -0.2314 -0.5682 45060TIP3 H145243 9.492 5.278 21.566 -0.2646 -0.5514 0.1067 45060TIP3 H245244 9.498 5.421 21.614 -0.4905 -0.8958 1.1919 45061TIP3 OH245245 0.268 9.021 22.417 -0.0861 0.4132 -0.3409 45061TIP3 H145246 0.279 9.052 22.507 -2.0692 -0.1040 0.1351 45061TIP3 H245247 0.329 9.074 22.366 -1.1348 2.9479 0.8615 45062TIP3 OH245248 6.823 8.702 0.869 -0.3051 0.3799 0.3788 45062TIP3 H145249 6.767 8.660 0.803 -1.1719 1.2433 0.5415 45062TIP3 H245250 6.872 8.630 0.908 -0.6262 -0.2878 -0.4090 45063TIP3 OH245251 4.678 2.487 22.466 0.5740 0.1114 -0.4204 45063TIP3 H145252 4.714 2.522 22.547 -0.6230 0.0095 0.1806 45063TIP3 H245253 4.599 2.539 22.450 -1.3661 -2.2733 0.6009 45064TIP3 OH245254 7.478 2.310 20.934 -0.0671 -0.1051 -0.0728 45064TIP3 H145255 7.535 2.255 20.881 0.5677 -1.2108 1.6729 45064TIP3 H245256 7.538 2.358 20.991 -0.7990 -0.2143 0.8105 45065TIP3 OH245257 2.574 3.786 2.730 0.3861 -0.0707 -0.4271 45065TIP3 H145258 2.503 3.736 2.691 -0.2733 2.4816 -2.9173 45065TIP3 H245259 2.558 3.784 2.824 -2.0053 -0.9803 -0.8071 45066TIP3 OH245260 4.731 3.105 20.319 -0.2936 -0.0060 -0.6413 45066TIP3 H145261 4.637 3.123 20.327 -0.3071 -0.8343 2.3898 45066TIP3 H245262 4.738 3.049 20.241 -2.4331 -0.5247 -0.5255 45067TIP3 OH245263 4.603 7.376 19.565 -0.4775 -0.7272 -0.1684 45067TIP3 H145264 4.629 7.345 19.652 -0.3334 0.0122 0.0673 45067TIP3 H245265 4.550 7.454 19.583 -0.8181 -0.8310 -0.7287 45068TIP3 OH245266 2.417 9.447 2.014 0.1299 -0.6074 -0.0746 45068TIP3 H145267 2.431 9.463 1.921 1.3426 0.3295 0.2382 45068TIP3 H245268 2.445 9.357 2.027 -0.7113 -0.9760 -0.7322 45069TIP3 OH245269 0.408 4.997 21.369 0.0887 0.2239 0.4267 45069TIP3 H145270 0.500 4.986 21.390 0.2720 -0.0983 -0.4848 45069TIP3 H245271 0.371 5.043 21.444 1.1891 1.2520 0.3587 45070TIP3 OH245272 0.644 8.238 3.257 -0.3189 0.4273 0.3830 45070TIP3 H145273 0.619 8.296 3.185 0.0604 0.6839 0.4503 45070TIP3 H245274 0.647 8.296 3.334 0.1015 0.3285 0.4437 45071TIP3 OH245275 7.608 7.903 1.215 -0.4891 0.4082 -0.4773 45071TIP3 H145276 7.554 7.846 1.269 2.6152 -1.2252 1.1412 45071TIP3 H245277 7.579 7.885 1.125 -1.4313 -1.7129 0.1896 45072TIP3 OH245278 0.665 0.318 1.022 0.0604 0.4027 0.0299 45072TIP3 H145279 0.708 0.336 0.938 0.4692 0.4956 0.2551 45072TIP3 H245280 0.579 0.285 0.998 0.0175 0.8260 -0.4236 45073TIP3 OH245281 8.439 1.054 19.778 0.0833 0.1082 -0.1231 45073TIP3 H145282 8.409 1.144 19.770 2.8602 1.1245 -0.0254 45073TIP3 H245283 8.462 1.044 19.870 -0.6704 -0.9017 -0.0234 45074TIP3 OH245284 7.305 2.326 19.871 0.7389 0.3873 -0.1502 45074TIP3 H145285 7.399 2.317 19.885 0.8427 1.7414 0.1392 45074TIP3 H245286 7.267 2.336 19.958 0.4435 0.8658 -0.3300 45075TIP3 OH245287 4.260 1.174 1.075 -0.1746 -0.7838 -0.6447 45075TIP3 H145288 4.324 1.164 1.004 1.2339 -0.0457 0.4572 45075TIP3 H245289 4.267 1.266 1.101 -0.6123 -1.0507 0.4813 45076TIP3 OH245290 2.743 7.413 19.650 -0.1264 -0.1395 -0.2029 45076TIP3 H145291 2.650 7.401 19.668 0.2754 -0.2034 2.2219 45076TIP3 H245292 2.749 7.417 19.555 -2.7629 1.1675 -0.4030 45077TIP3 OH245293 0.987 11.081 19.716 -0.0348 0.3296 -0.3146 45077TIP3 H145294 0.987 10.996 19.761 -0.0735 0.8922 0.7724 45077TIP3 H245295 1.003 11.059 19.624 1.2300 -0.7534 0.1428 45078TIP3 OH245296 6.542 5.775 20.254 -0.4002 0.0045 0.5341 45078TIP3 H145297 6.521 5.700 20.199 0.8526 0.7767 -1.0956 45078TIP3 H245298 6.616 5.745 20.307 0.7925 0.3575 -0.8646 45079TIP3 OH245299 7.131 10.003 0.448 0.3009 -0.3047 -0.1361 45079TIP3 H145300 7.046 9.958 0.454 -0.9134 2.0204 2.2168 45079TIP3 H245301 7.130 10.044 0.362 0.3108 -2.4919 -1.2544 45080TIP3 OH245302 4.593 8.414 0.124 -0.3386 -0.1074 0.1855 45080TIP3 H145303 4.536 8.411 0.047 -0.8251 1.6889 0.4242 45080TIP3 H245304 4.634 8.500 0.119 0.1967 -0.2688 1.5426 45081TIP3 OH245305 10.067 0.705 20.296 -0.1855 -0.5242 -0.8733 45081TIP3 H145306 10.094 0.663 20.215 0.1217 0.5595 -1.3534 45081TIP3 H245307 10.131 0.675 20.361 -0.2445 -1.1396 -1.0946 45082TIP3 OH245308 9.763 2.440 1.276 0.9932 -0.1468 -0.2422 45082TIP3 H145309 9.779 2.424 1.183 -2.5858 -1.3356 -0.7994 45082TIP3 H245310 9.741 2.354 1.312 -0.9823 0.7626 0.8869 45083TIP3 OH245311 0.046 10.049 0.257 0.4549 0.3733 0.2460 45083TIP3 H145312 0.111 10.100 0.209 -0.3201 -0.2128 -1.5135 45083TIP3 H245313 -0.029 10.043 0.198 -0.1626 -1.2744 1.1229 45084TIP3 OH245314 7.252 4.956 1.782 -0.9243 -0.3371 0.2074 45084TIP3 H145315 7.192 4.978 1.711 -0.9120 -1.7792 -0.2908 45084TIP3 H245316 7.313 4.893 1.744 -0.5502 -0.6892 1.3289 45085TIP3 OH245317 8.443 0.568 19.787 0.5852 -0.4080 -0.1504 45085TIP3 H145318 8.435 0.602 19.698 -0.0957 0.8702 0.3864 45085TIP3 H245319 8.536 0.548 19.797 0.7680 0.0362 -0.9211 45086TIP3 OH245320 3.303 10.208 19.950 0.5438 -0.0799 -0.1726 45086TIP3 H145321 3.219 10.215 19.905 0.2213 -0.9068 0.2790 45086TIP3 H245322 3.368 10.233 19.884 -0.0007 -0.1861 -0.7547 45087TIP3 OH245323 5.836 3.789 19.747 0.3581 -0.3212 0.0358 45087TIP3 H145324 5.866 3.721 19.687 0.0478 0.6499 -1.2655 45087TIP3 H245325 5.872 3.870 19.712 0.1067 0.2886 1.1286 45088TIP3 OH245326 1.120 0.712 0.884 -0.6390 -0.5194 -0.1867 45088TIP3 H145327 1.181 0.728 0.812 -3.0609 1.6492 -1.9572 45088TIP3 H245328 1.125 0.791 0.937 2.6638 -2.8701 3.5482 45089TIP3 OH245329 5.438 4.852 3.530 0.1389 0.2921 0.1269 45089TIP3 H145330 5.493 4.922 3.495 0.6700 -0.2558 -0.1533 45089TIP3 H245331 5.467 4.842 3.620 2.4622 -1.8217 -0.7317 45090TIP3 OH245332 9.961 7.058 21.724 0.1123 -0.0271 -0.0888 45090TIP3 H145333 9.894 7.006 21.768 -0.5015 0.3695 -0.5521 45090TIP3 H245334 9.951 7.146 21.759 0.9286 -0.1295 0.4390 45091TIP3 OH245335 3.254 2.741 21.640 -0.0751 -0.2147 -0.2135 45091TIP3 H145336 3.159 2.732 21.644 -0.1285 0.2911 -0.2809 45091TIP3 H245337 3.269 2.835 21.645 0.4894 -0.3505 1.1165 45092TIP3 OH245338 0.925 5.673 20.070 0.1352 -0.8351 -0.0497 45092TIP3 H145339 0.891 5.706 20.153 -0.2524 1.7049 -1.1161 45092TIP3 H245340 0.913 5.578 20.075 0.5415 -0.8301 2.9249 45093TIP3 OH245341 5.718 8.525 19.645 0.1940 -0.5077 -0.4685 45093TIP3 H145342 5.787 8.480 19.693 1.2905 0.7627 -0.7841 45093TIP3 H245343 5.760 8.604 19.611 -0.7134 -1.0356 -2.9837 45094TIP3 OH245344 10.215 2.177 19.629 -0.1316 -0.0678 -0.0170 45094TIP3 H145345 10.125 2.209 19.617 -1.0879 -1.3849 2.6561 45094TIP3 H245346 10.264 2.253 19.659 -1.6976 -0.2883 3.5857 45095TIP3 OH245347 10.739 6.794 19.824 -0.3896 -0.6924 -0.2497 45095TIP3 H145348 10.819 6.749 19.799 0.8448 1.0006 0.4391 45095TIP3 H245349 10.750 6.814 19.917 -1.2291 0.2916 -0.3386 45096TIP3 OH245350 7.175 4.795 1.285 -0.4662 0.5632 -0.8876 45096TIP3 H145351 7.137 4.726 1.339 2.5139 1.4001 2.7245 45096TIP3 H245352 7.261 4.761 1.260 1.9185 3.2442 2.5698 45097TIP3 OH245353 10.020 4.229 1.111 0.6104 0.3634 -0.4442 45097TIP3 H145354 9.941 4.275 1.141 0.7926 0.8388 -0.7013 45097TIP3 H245355 10.047 4.178 1.188 0.4561 0.7475 -0.1269 45098TIP3 OH245356 1.376 3.918 2.186 -0.1369 0.7082 -0.3432 45098TIP3 H145357 1.368 3.866 2.106 0.6737 -0.2113 0.1394 45098TIP3 H245358 1.455 3.883 2.229 0.1353 2.0088 0.2572 45099TIP3 OH245359 6.864 3.038 20.178 -0.1600 -0.1094 -0.1211 45099TIP3 H145360 6.825 2.969 20.232 -0.1767 -1.2098 -1.4847 45099TIP3 H245361 6.919 3.088 20.239 1.3893 -2.4987 0.6052 45100TIP3 OH245362 3.771 6.005 18.598 -0.0391 -0.3812 0.1103 45100TIP3 H145363 3.703 5.957 18.645 1.4303 -1.9024 0.7784 45100TIP3 H245364 3.771 6.092 18.638 -1.4089 -0.4199 0.2466 45101TIP3 OH245365 2.695 2.793 20.131 -0.5137 0.1960 -0.1256 45101TIP3 H145366 2.750 2.859 20.090 -1.5734 -0.3859 -2.6861 45101TIP3 H245367 2.681 2.825 20.220 0.0670 2.7428 -0.8797 45102TIP3 OH245368 2.984 7.336 2.235 -0.4725 0.5050 -0.3462 45102TIP3 H145369 3.011 7.272 2.300 -1.8617 0.2548 -0.0027 45102TIP3 H245370 2.956 7.412 2.285 0.0031 0.9397 -0.7176 45103TIP3 OH245371 2.170 7.088 21.538 0.0203 -0.1308 0.0972 45103TIP3 H145372 2.139 7.054 21.455 1.6396 0.6736 -0.8826 45103TIP3 H245373 2.134 7.177 21.542 -1.0339 -0.5704 0.8435 45104TIP3 OH245374 0.960 1.175 19.696 -0.1467 -0.2984 -0.2188 45104TIP3 H145375 1.025 1.244 19.680 0.5953 -1.0912 -0.7869 45104TIP3 H245376 0.932 1.188 19.786 -0.2588 0.9368 -0.4207 45105TIP3 OH245377 5.119 10.092 22.515 -0.6579 -0.0068 -0.1203 45105TIP3 H145378 5.040 10.040 22.501 -1.1655 0.6051 0.4231 45105TIP3 H245379 5.088 10.182 22.520 0.1513 0.3043 -0.5263 45106TIP3 OH245380 4.736 10.292 1.083 0.2630 0.8357 0.3783 45106TIP3 H145381 4.711 10.317 1.172 -2.2470 1.7631 -0.4953 45106TIP3 H245382 4.790 10.365 1.052 -0.0105 1.1694 0.6735 45107TIP3 OH245383 10.752 6.198 3.166 -0.4106 -0.6085 -0.1077 45107TIP3 H145384 10.801 6.280 3.165 1.2098 -1.4388 2.4003 45107TIP3 H245385 10.676 6.216 3.221 -0.4838 -0.5771 -0.2180 45108TIP3 OH245386 1.651 6.882 21.460 -0.2014 -0.2419 -0.0142 45108TIP3 H145387 1.690 6.914 21.378 0.2048 0.1429 0.3227 45108TIP3 H245388 1.721 6.891 21.525 -0.8908 0.6447 0.6419 45109TIP3 OH245389 2.500 4.393 19.559 -0.5558 -0.5304 -0.4801 45109TIP3 H145390 2.416 4.349 19.544 -0.4091 -0.6046 -1.0906 45109TIP3 H245391 2.560 4.352 19.497 -0.2793 0.1337 -0.6586 45110TIP3 OH245392 9.374 0.101 19.946 -0.0161 0.2915 -0.3221 45110TIP3 H145393 9.451 0.140 19.986 -0.7491 1.7380 -0.2562 45110TIP3 H245394 9.405 0.018 19.910 1.3978 0.5185 0.3092 45111TIP3 OH245395 3.454 4.009 2.105 -0.8149 -0.6732 0.1200 45111TIP3 H145396 3.543 3.984 2.126 -0.4274 -0.0117 -0.6592 45111TIP3 H245397 3.426 4.064 2.178 -1.1479 -2.1304 1.1095 45112TIP3 OH245398 1.625 3.286 18.983 0.4659 0.3118 0.4322 45112TIP3 H145399 1.692 3.241 19.033 0.2155 0.3167 0.7774 45112TIP3 H245400 1.618 3.236 18.902 1.5368 0.8522 -0.0127 45113TIP3 OH245401 8.684 9.657 2.722 0.1494 -0.7219 -0.4568 45113TIP3 H145402 8.683 9.717 2.647 -0.4319 -0.2650 -0.0921 45113TIP3 H245403 8.710 9.573 2.685 -0.2755 -0.5384 -1.2004 45114TIP3 OH245404 0.472 10.356 20.223 0.1544 -0.1610 0.2977 45114TIP3 H145405 0.490 10.423 20.289 1.0876 1.2874 -1.3641 45114TIP3 H245406 0.552 10.303 20.221 0.9302 0.9859 -0.9738 45115TIP3 OH245407 9.292 1.018 9.530 -0.4239 -0.0322 0.2911 45115TIP3 H145408 9.236 0.954 9.573 -2.3135 0.3575 -1.4355 45115TIP3 H245409 9.287 0.996 9.437 0.6223 1.3078 -0.1136 45116TIP3 OH245410 8.666 0.086 19.167 -0.3609 -0.7916 0.2536 45116TIP3 H145411 8.579 0.072 19.206 -0.9138 -1.5565 -1.1844 45116TIP3 H245412 8.678 0.013 19.107 0.3963 0.3794 -1.0930 45117TIP3 OH245413 2.050 6.487 20.643 -0.0542 -0.5143 -1.0601 45117TIP3 H145414 2.121 6.426 20.660 -0.1731 -0.2523 0.4579 45117TIP3 H245415 1.971 6.440 20.666 -0.2018 -0.0309 -0.5665 45118TIP3 OH245416 1.297 0.541 21.666 -0.1663 0.3619 -0.1663 45118TIP3 H145417 1.359 0.613 21.677 -0.1074 0.2527 0.2389 45118TIP3 H245418 1.214 0.583 21.644 0.1202 0.4933 -1.0303 45119TIP3 OH245419 6.520 4.741 1.789 0.4812 0.4458 0.4612 45119TIP3 H145420 6.577 4.665 1.774 -0.9165 -0.4975 -0.2601 45119TIP3 H245421 6.551 4.778 1.871 -0.3497 -2.4005 2.2088 45120TIP3 OH245422 9.161 5.400 20.309 0.1262 0.2464 -0.6558 45120TIP3 H145423 9.138 5.487 20.340 0.3222 0.6077 -1.5081 45120TIP3 H245424 9.256 5.395 20.321 -0.0054 -0.2145 0.2830 45121TIP3 OH245425 11.562 9.872 12.407 0.6832 -0.8682 -0.6257 45121TIP3 H145426 11.473 9.875 12.440 1.4969 1.3416 1.6476 45121TIP3 H245427 11.564 9.794 12.352 -2.3342 -1.5874 0.1026 45122TIP3 OH245428 7.669 4.241 1.218 0.5534 -0.4401 -0.2821 45122TIP3 H145429 7.729 4.208 1.151 1.4832 -0.4939 0.5524 45122TIP3 H245430 7.588 4.192 1.203 0.4639 0.1068 -1.8527 45123TIP3 OH245431 9.410 3.304 21.135 -0.3633 -0.6355 0.0011 45123TIP3 H145432 9.498 3.307 21.098 0.7997 -0.1016 2.5777 45123TIP3 H245433 9.371 3.225 21.099 0.3128 0.2378 -2.8781 45124TIP3 OH245434 6.838 11.559 0.847 -0.1164 -0.1795 -1.1743 45124TIP3 H145435 6.851 11.480 0.794 -1.4061 0.4184 -2.4464 45124TIP3 H245436 6.746 11.556 0.872 0.1331 0.2963 -0.1613 45125TIP3 OH245437 2.360 9.304 19.202 0.3813 -0.3433 -0.0339 45125TIP3 H145438 2.437 9.308 19.144 0.9643 -2.3532 0.5129 45125TIP3 H245439 2.397 9.293 19.290 -0.5305 0.3796 0.4539 45126TIP3 OH245440 5.815 9.809 1.926 -0.3884 0.4330 0.7054 45126TIP3 H145441 5.738 9.839 1.877 0.1611 -0.9778 -1.1347 45126TIP3 H245442 5.781 9.742 1.985 -0.3870 -1.7034 -1.5607 45127TIP3 OH245443 1.364 0.299 22.443 -0.3726 0.5111 -0.1378 45127TIP3 H145444 1.381 0.350 22.364 -0.6079 -0.0832 -0.5782 45127TIP3 H245445 1.347 0.365 22.511 0.9790 1.0590 -0.3024 45128TIP3 OH245446 8.286 1.876 21.791 -0.4120 -0.0278 -0.3054 45128TIP3 H145447 8.227 1.951 21.794 -1.8175 -1.0996 -0.4372 45128TIP3 H245448 8.266 1.832 21.709 -1.3820 -1.9081 0.8597 45129TIP3 OH245449 2.811 3.424 20.462 0.4250 -0.0298 -0.3318 45129TIP3 H145450 2.771 3.396 20.380 -1.5613 -0.2245 0.6332 45129TIP3 H245451 2.763 3.504 20.486 0.6797 -0.2128 0.8401 45130TIP3 OH245452 3.080 6.741 22.112 0.0921 0.1352 0.6960 45130TIP3 H145453 3.071 6.649 22.088 0.4751 0.0909 0.7017 45130TIP3 H245454 3.106 6.785 22.032 0.1805 0.1894 0.7528 45131TIP3 OH245455 3.115 8.693 13.306 -0.3797 -0.1077 -0.3179 45131TIP3 H145456 3.118 8.657 13.218 0.8720 3.0083 -1.7004 45131TIP3 H245457 3.199 8.669 13.345 0.6992 1.6029 -1.4429 45132TIP3 OH245458 6.780 10.171 22.091 0.1270 0.0082 0.1826 45132TIP3 H145459 6.872 10.198 22.093 0.5577 -1.3330 2.0021 45132TIP3 H245460 6.750 10.182 22.181 -1.1290 -0.7109 -0.1210 45133TIP3 OH245461 3.074 6.875 20.329 0.8412 0.1194 0.0361 45133TIP3 H145462 3.130 6.883 20.406 0.3280 0.3369 0.3928 45133TIP3 H245463 3.135 6.859 20.257 1.2936 -0.5823 0.5609 45134TIP3 OH245464 9.179 6.805 1.070 0.1216 -0.2258 -0.0120 45134TIP3 H145465 9.273 6.797 1.086 -0.0643 1.0535 2.1319 45134TIP3 H245466 9.158 6.895 1.095 -1.6213 -0.3674 -0.8080 45135TIP3 OH245467 0.229 2.042 0.651 0.1600 -0.6183 0.3335 45135TIP3 H145468 0.252 2.104 0.720 -0.6755 0.4877 -0.3497 45135TIP3 H245469 0.292 2.059 0.581 -0.7366 0.2492 -0.2911 45136TIP3 OH245470 0.105 0.314 20.555 -0.5006 0.6008 -0.3721 45136TIP3 H145471 0.107 0.403 20.591 -1.4442 -0.4394 2.5711 45136TIP3 H245472 0.197 0.287 20.553 -0.3636 0.9671 0.6150 45137TIP3 OH245473 3.151 6.673 19.332 -0.7579 0.9939 -0.3301 45137TIP3 H145474 3.227 6.707 19.286 0.7533 1.5459 2.3299 45137TIP3 H245475 3.089 6.746 19.335 -0.6990 1.0761 -1.1026 45138TIP3 OH245476 1.524 4.555 1.664 0.0167 0.1897 0.0259 45138TIP3 H145477 1.541 4.569 1.757 1.7433 0.5067 -0.3028 45138TIP3 H245478 1.596 4.601 1.620 -1.3815 1.0050 -1.5033 45139TIP3 OH245479 0.419 6.538 2.782 0.0941 0.5307 0.1991 45139TIP3 H145480 0.351 6.480 2.749 0.6952 0.5614 -1.1404 45139TIP3 H245481 0.373 6.620 2.801 -0.7343 -0.2994 2.0037 45140TIP3 OH245482 4.618 7.834 2.726 0.0358 -0.8549 -0.1073 45140TIP3 H145483 4.674 7.852 2.650 -1.7728 -0.5546 -1.4270 45140TIP3 H245484 4.661 7.880 2.798 3.4518 -3.5482 -0.1392 45141TIP3 OH245485 10.946 5.962 1.964 0.4171 0.4067 0.0484 45141TIP3 H145486 10.931 5.959 2.058 0.2365 0.6641 0.0266 45141TIP3 H245487 11.029 5.916 1.952 -0.6864 -1.7361 0.0886 45142TIP3 OH245488 1.028 9.437 22.338 0.6004 -0.1623 -0.4923 45142TIP3 H145489 1.062 9.450 22.426 0.0668 0.1189 -0.3267 45142TIP3 H245490 0.995 9.347 22.338 0.9233 -0.2850 -0.5224 45143TIP3 OH245491 3.618 9.629 1.774 0.0453 -0.5163 0.3287 45143TIP3 H145492 3.658 9.555 1.819 0.3906 0.0805 1.0325 45143TIP3 H245493 3.546 9.591 1.724 0.0223 -1.2756 0.9273 45144TIP3 OH245494 11.501 10.909 2.124 0.2947 0.4206 0.5956 45144TIP3 H145495 11.481 10.852 2.050 1.2271 -0.7231 1.1917 45144TIP3 H245496 11.553 10.855 2.183 1.7303 2.0737 0.9191 45145TIP3 OH245497 3.972 5.727 21.646 0.1005 0.0845 -0.2541 45145TIP3 H145498 3.936 5.662 21.586 -0.6991 -0.0096 0.3134 45145TIP3 H245499 3.974 5.683 21.731 -2.0913 1.3189 0.5019 45146TIP3 OH245500 4.024 3.902 1.684 -0.2214 0.4299 -0.8103 45146TIP3 H145501 4.018 3.823 1.629 -2.5323 1.4382 -2.1859 45146TIP3 H245502 4.087 3.958 1.639 2.5641 -1.0859 0.9521 45147TIP3 OH245503 5.968 4.738 1.911 -0.1029 0.2322 -0.4427 45147TIP3 H145504 5.880 4.747 1.875 0.2666 -0.9182 -1.6934 45147TIP3 H245505 6.022 4.796 1.857 0.1611 -0.2095 -0.6584 45148TIP3 OH245506 9.006 3.619 20.158 0.3781 -0.8564 0.1194 45148TIP3 H145507 8.998 3.713 20.172 -1.3980 -1.3451 3.5396 45148TIP3 H245508 8.924 3.594 20.115 1.0212 -0.8187 -1.1527 45149TIP3 OH245509 7.570 0.979 21.010 0.3658 0.0129 0.6885 45149TIP3 H145510 7.522 1.027 20.942 -0.5415 -0.9222 0.6379 45149TIP3 H245511 7.620 1.046 21.056 0.2047 0.8059 -0.2516 45150TIP3 OH245512 11.088 1.360 19.192 -0.7411 0.2613 0.3195 45150TIP3 H145513 11.114 1.367 19.100 -2.6218 -1.0781 -0.3874 45150TIP3 H245514 10.993 1.346 19.189 -0.7273 -0.7536 2.4294 45151TIP3 OH245515 9.718 5.326 22.302 0.2561 -0.2546 -0.2331 45151TIP3 H145516 9.700 5.414 22.334 -0.2533 -0.2574 -0.4990 45151TIP3 H245517 9.633 5.294 22.271 0.7943 -0.0727 -2.0093 45152TIP3 OH245518 9.669 1.070 21.685 0.0289 -0.7955 -0.0324 45152TIP3 H145519 9.592 1.076 21.742 -0.5075 2.0907 -0.8714 45152TIP3 H245520 9.741 1.101 21.739 -0.2306 0.6380 -0.4776 45153TIP3 OH245521 4.061 3.987 19.740 0.4390 0.2504 -0.1012 45153TIP3 H145522 4.061 3.893 19.723 -1.0287 0.0659 0.6901 45153TIP3 H245523 3.968 4.010 19.750 0.8055 1.6418 0.4472 45154TIP3 OH245524 7.913 2.509 20.892 -0.4389 -0.4200 0.8902 45154TIP3 H145525 8.007 2.526 20.896 -0.1672 -1.6574 0.3940 45154TIP3 H245526 7.900 2.430 20.945 -1.1395 -0.4489 0.6937 45155TIP3 OH245527 3.221 5.144 0.661 0.1233 -0.0558 0.0619 45155TIP3 H145528 3.128 5.125 0.674 -0.1096 0.7166 -0.3969 45155TIP3 H245529 3.230 5.235 0.688 0.6925 -0.0415 -0.1769 45156TIP3 OH245530 8.203 4.105 0.156 0.0521 0.1203 0.0263 45156TIP3 H145531 8.157 4.045 0.098 -0.7525 -0.4010 1.1717 45156TIP3 H245532 8.280 4.055 0.185 0.1456 0.1670 -0.1404 45157TIP3 OH245533 4.684 0.888 19.040 -0.2114 -0.6753 -0.4667 45157TIP3 H145534 4.683 0.827 19.115 1.4951 -1.6561 -1.1729 45157TIP3 H245535 4.603 0.937 19.049 -0.5716 -1.4864 1.4400 45158TIP3 OH245536 0.537 0.576 21.527 -0.3709 -0.1746 0.1382 45158TIP3 H145537 0.533 0.561 21.621 1.6680 1.5568 0.5495 45158TIP3 H245538 0.599 0.511 21.494 0.3863 0.4555 0.3027 45159TIP3 OH245539 7.414 9.804 3.193 0.1645 0.2654 -0.5203 45159TIP3 H145540 7.503 9.778 3.217 0.1749 0.0231 -0.8097 45159TIP3 H245541 7.359 9.729 3.219 -0.3078 1.3617 1.8899 45160TIP3 OH245542 0.645 1.936 19.439 -0.3251 1.1526 0.3830 45160TIP3 H145543 0.578 1.913 19.504 0.9201 0.0228 1.3101 45160TIP3 H245544 0.631 2.030 19.424 -4.1703 0.4342 -1.8869 45161TIP3 OH245545 8.404 9.605 19.374 0.1843 -0.9240 0.1174 45161TIP3 H145546 8.358 9.540 19.428 0.6155 -0.0080 1.6469 45161TIP3 H245547 8.343 9.625 19.304 -0.5488 -1.8975 0.4494 45162TIP3 OH245548 0.413 9.379 3.652 0.4827 -0.1018 0.2578 45162TIP3 H145549 0.381 9.463 3.684 -0.7594 -0.4837 0.0620 45162TIP3 H245550 0.495 9.364 3.699 -0.2575 0.3132 1.7249 45163TIP3 OH245551 8.913 3.999 19.009 0.2440 0.0353 0.5473 45163TIP3 H145552 8.845 4.067 19.015 -0.3957 -0.3187 -1.8392 45163TIP3 H245553 8.894 3.940 19.083 -2.8934 -0.7334 -0.6934 45164TIP3 OH245554 8.671 10.582 22.325 0.0888 0.2075 0.4892 45164TIP3 H145555 8.657 10.631 22.406 0.5217 -0.0206 0.7078 45164TIP3 H245556 8.590 10.592 22.276 -0.5874 -0.5179 1.4044 45165TIP3 OH245557 4.071 8.871 1.503 0.2371 0.8780 -0.3004 45165TIP3 H145558 4.120 8.863 1.421 2.7867 1.3500 1.0642 45165TIP3 H245559 4.069 8.965 1.521 -0.7565 0.8230 -0.0407 45166TIP3 OH245560 9.685 6.714 21.547 -0.2700 0.0243 0.3047 45166TIP3 H145561 9.767 6.724 21.498 -0.5022 0.3325 -0.0209 45166TIP3 H245562 9.689 6.624 21.581 -0.0828 -0.1737 -0.2332 45167TIP3 OH245563 10.849 6.581 1.051 0.4545 -0.3780 0.4166 45167TIP3 H145564 10.923 6.594 0.993 0.5248 -1.3448 0.2806 45167TIP3 H245565 10.880 6.611 1.137 0.8982 -0.4933 0.2979 45168TIP3 OH245566 10.525 0.346 22.299 0.2747 0.3490 -0.7014 45168TIP3 H145567 10.435 0.314 22.307 0.9636 -1.4727 0.5918 45168TIP3 H245568 10.521 0.415 22.233 -1.8201 -0.6446 -1.7019 45169TIP3 OH245569 0.116 4.621 0.210 -0.1241 -0.5977 -0.2569 45169TIP3 H145570 0.167 4.612 0.129 -0.9524 -1.8863 -0.6632 45169TIP3 H245571 0.182 4.635 0.278 0.7004 -1.1469 -0.9229 45170TIP3 OH245572 10.681 0.516 3.275 -0.0174 -0.1347 0.1009 45170TIP3 H145573 10.772 0.515 3.306 -0.2582 1.9200 0.9611 45170TIP3 H245574 10.638 0.583 3.326 -1.9396 -0.7274 -0.6423 45171TIP3 OH245575 5.694 9.012 2.755 0.1718 0.0752 0.3451 45171TIP3 H145576 5.601 9.030 2.735 -0.3754 -2.0637 0.7791 45171TIP3 H245577 5.741 9.045 2.678 -1.0077 0.6171 -0.1741 45172TIP3 OH245578 8.018 7.526 20.399 -1.2356 -0.4614 0.0487 45172TIP3 H145579 8.089 7.476 20.440 -1.3717 0.4512 1.4750 45172TIP3 H245580 8.058 7.562 20.319 -0.9326 -2.2015 -0.6241 45173TIP3 OH245581 10.621 1.930 2.974 0.0744 -0.4664 0.0551 45173TIP3 H145582 10.665 1.990 2.913 -0.0423 0.8781 1.2170 45173TIP3 H245583 10.540 1.976 2.998 0.4594 -0.5842 1.7457 45174TIP3 OH245584 1.866 2.774 22.361 -0.0097 0.0894 0.1499 45174TIP3 H145585 1.944 2.722 22.382 0.6257 1.2840 0.8960 45174TIP3 H245586 1.818 2.722 22.297 1.4003 -0.6838 -0.3120 45175TIP3 OH245587 0.563 5.993 20.054 0.0915 0.7351 0.3534 45175TIP3 H145588 0.557 5.943 19.973 0.3992 1.6186 -0.2277 45175TIP3 H245589 0.657 6.002 20.069 0.0549 -0.5639 1.5428 45176TIP3 OH245590 9.000 7.160 20.053 -0.0240 -0.5508 0.5465 45176TIP3 H145591 8.993 7.173 20.148 -0.2043 0.6433 0.3800 45176TIP3 H245592 9.063 7.226 20.024 0.9657 -1.7058 -0.0165 45177TIP3 OH245593 3.627 5.385 3.053 1.0324 0.5143 0.5726 45177TIP3 H145594 3.547 5.392 3.000 1.6944 -0.3325 -0.5887 45177TIP3 H245595 3.690 5.443 3.010 1.3952 0.2891 0.7918 45178TIP3 OH245596 10.872 7.891 19.095 0.2982 0.2025 -0.3515 45178TIP3 H145597 10.924 7.949 19.039 0.0978 2.0047 1.2152 45178TIP3 H245598 10.916 7.893 19.180 -0.8986 -0.2532 0.3073 45179TIP3 OH245599 1.822 4.952 22.201 -0.1423 0.3352 0.7980 45179TIP3 H145600 1.907 4.993 22.186 -0.8413 1.5404 -0.0654 45179TIP3 H245601 1.802 4.969 22.293 0.7155 -0.3235 1.1184 45180TIP3 OH245602 6.867 4.598 3.830 -0.2795 0.2769 0.5218 45180TIP3 H145603 6.839 4.653 3.757 2.0706 0.6548 -0.1914 45180TIP3 H245604 6.882 4.512 3.791 1.8689 0.7024 0.2593 45181TIP3 OH245605 5.005 1.563 22.158 -0.0083 0.1564 0.2479 45181TIP3 H145606 4.971 1.642 22.201 0.7783 -0.3565 1.8658 45181TIP3 H245607 5.098 1.582 22.142 -0.2441 0.2742 -1.1288 45182TIP3 OH245608 2.163 3.812 21.425 -0.1440 -0.1756 -0.0193 45182TIP3 H145609 2.073 3.783 21.412 -0.0355 -0.2560 -0.6077 45182TIP3 H245610 2.162 3.906 21.405 -0.1846 -0.0857 0.3988 45183TIP3 OH245611 2.791 3.704 0.972 -0.4094 0.1807 0.1719 45183TIP3 H145612 2.812 3.690 1.065 0.6478 -0.6653 -0.1693 45183TIP3 H245613 2.838 3.783 0.948 -0.3618 0.1781 0.2565 45184TIP3 OH245614 7.693 4.232 20.143 -0.2032 0.0226 -0.5871 45184TIP3 H145615 7.745 4.224 20.063 -1.3669 -0.2409 -1.3318 45184TIP3 H245616 7.662 4.143 20.161 -0.7707 0.2470 -0.4210 45185TIP3 OH245617 10.479 11.568 1.941 -0.1353 0.4155 0.0823 45185TIP3 H145618 10.396 11.606 1.911 -0.1446 1.6116 1.5231 45185TIP3 H245619 10.452 11.503 2.006 0.0004 -0.4323 -0.6877 45186TIP3 OH245620 0.863 5.740 0.363 0.0148 -0.1466 0.4977 45186TIP3 H145621 0.956 5.744 0.341 0.6514 -1.2630 2.7274 45186TIP3 H245622 0.842 5.829 0.393 -0.3136 0.7732 -2.1746 45187TIP3 OH245623 4.855 5.823 19.586 -0.0273 -0.1189 0.1799 45187TIP3 H145624 4.859 5.919 19.589 -1.4895 0.0894 -2.2216 45187TIP3 H245625 4.894 5.800 19.501 1.1126 -1.7554 1.0897 45188TIP3 OH245626 1.723 2.621 3.353 -0.4067 -0.1562 0.4081 45188TIP3 H145627 1.794 2.594 3.295 0.5907 -0.7364 1.8577 45188TIP3 H245628 1.765 2.669 3.423 -1.8729 2.9315 -0.6548 45189TIP3 OH245629 4.659 6.135 0.485 0.4971 -0.5908 0.2217 45189TIP3 H145630 4.587 6.188 0.520 0.2678 -1.3226 0.8833 45189TIP3 H245631 4.655 6.149 0.390 -0.4156 -0.5063 0.2610 45190TIP3 OH245632 9.465 5.086 22.378 -0.8473 0.1853 0.2243 45190TIP3 H145633 9.450 5.073 22.472 -0.2179 0.1490 0.3263 45190TIP3 H245634 9.436 5.004 22.338 0.1523 -0.3407 0.5389 45191TIP3 OH245635 0.505 4.623 1.595 -0.1478 0.2657 0.3175 45191TIP3 H145636 0.577 4.591 1.651 0.5536 1.0783 -0.0991 45191TIP3 H245637 0.488 4.712 1.626 0.7296 0.9883 -1.1931 45192TIP3 OH245638 6.607 1.609 20.615 -0.5925 0.1255 -0.0939 45192TIP3 H145639 6.625 1.541 20.550 -2.0142 0.1190 -0.5086 45192TIP3 H245640 6.661 1.684 20.587 -2.2419 0.6394 -2.1838 45193TIP3 OH245641 2.708 6.275 19.681 0.0012 0.2582 0.0609 45193TIP3 H145642 2.731 6.191 19.721 -3.4526 -0.6236 0.4700 45193TIP3 H245643 2.740 6.268 19.592 1.0160 -0.9073 0.4840 45194TIP3 OH245644 1.889 8.828 3.760 0.0668 0.4598 -0.4188 45194TIP3 H145645 1.794 8.830 3.768 -0.0608 -0.4011 -1.4320 45194TIP3 H245646 1.906 8.840 3.666 0.9715 0.9575 -0.2031 45195TIP3 OH245647 0.874 7.193 3.237 -0.3997 0.0814 0.4414 45195TIP3 H145648 0.900 7.124 3.176 -1.7056 -0.4578 0.4738 45195TIP3 H245649 0.917 7.272 3.203 0.4527 -0.5832 -0.0550 45196TIP3 OH245650 2.997 5.836 21.385 0.2138 -0.0701 -0.2772 45196TIP3 H145651 3.059 5.814 21.454 -0.5559 -0.3008 0.3533 45196TIP3 H245652 3.006 5.931 21.375 0.9032 -0.1433 -0.4332 45197TIP3 OH245653 4.939 1.797 19.833 0.0492 -0.1927 0.2348 45197TIP3 H145654 5.014 1.798 19.774 1.1847 1.3214 1.6158 45197TIP3 H245655 4.864 1.813 19.776 1.1299 1.4756 -0.8287 45198TIP3 OH245656 6.910 8.629 20.227 0.2333 -0.0683 -0.1216 45198TIP3 H145657 6.977 8.634 20.159 1.2072 -0.3673 0.7969 45198TIP3 H245658 6.913 8.538 20.257 -0.0352 0.1132 0.4697 45199TIP3 OH245659 9.166 0.485 1.724 0.8772 0.0345 0.5837 45199TIP3 H145660 9.226 0.471 1.651 2.8120 -0.7515 2.2191 45199TIP3 H245661 9.199 0.564 1.768 0.2684 0.0103 1.1027 45200TIP3 OH245662 5.080 4.712 21.230 1.0020 -0.0750 -0.3246 45200TIP3 H145663 5.144 4.761 21.177 0.8545 -0.6910 -1.0917 45200TIP3 H245664 5.045 4.777 21.291 2.0751 0.3641 -0.1486 45201TIP3 OH245665 6.198 11.061 19.568 -0.6287 0.1160 -0.3595 45201TIP3 H145666 6.212 10.999 19.496 -0.1707 0.0635 -0.2253 45201TIP3 H245667 6.115 11.103 19.546 -1.7875 -1.6679 0.3405 45202TIP3 OH245668 10.133 7.063 0.850 0.0444 -0.0929 -0.0290 45202TIP3 H145669 10.155 7.154 0.869 -1.6910 0.5480 -0.8164 45202TIP3 H245670 10.173 7.045 0.765 -1.1365 0.5679 -0.7490 45203TIP3 OH245671 4.743 5.848 20.538 0.5496 0.0901 -0.3145 45203TIP3 H145672 4.767 5.938 20.560 -0.7279 0.9404 -2.1323 45203TIP3 H245673 4.761 5.840 20.445 -2.1751 -0.4912 -0.9020 45204TIP3 OH245674 4.817 2.468 0.412 -0.0819 -0.0490 0.4923 45204TIP3 H145675 4.877 2.431 0.347 -1.3411 -0.3557 -0.5480 45204TIP3 H245676 4.872 2.523 0.468 1.4758 -1.7289 0.7124 45205TIP3 OH245677 6.117 10.350 19.500 -0.8400 -0.6065 0.5391 45205TIP3 H145678 6.029 10.374 19.471 -0.5930 0.0068 0.2815 45205TIP3 H245679 6.153 10.431 19.536 -0.5568 -0.9751 1.0973 45206TIP3 OH245680 6.427 9.223 3.304 0.3653 1.0060 0.2334 45206TIP3 H145681 6.453 9.201 3.215 -0.2483 0.6393 0.1390 45206TIP3 H245682 6.363 9.156 3.327 0.9105 0.7768 1.1481 45207TIP3 OH245683 1.480 7.100 3.482 1.0451 0.2820 -0.1470 45207TIP3 H145684 1.478 7.011 3.518 1.9343 0.6819 0.9189 45207TIP3 H245685 1.556 7.141 3.522 1.2873 1.1956 -1.4686 45208TIP3 OH245686 5.967 8.896 19.955 0.4918 0.4313 -0.0389 45208TIP3 H145687 5.953 8.947 19.875 0.2188 0.6294 0.1367 45208TIP3 H245688 6.057 8.915 19.980 0.0005 1.8437 0.7449 45209TIP3 OH245689 7.615 4.787 21.386 0.6728 -0.2315 0.3844 45209TIP3 H145690 7.556 4.795 21.460 -1.9383 0.5287 -1.6273 45209TIP3 H245691 7.592 4.860 21.329 1.3668 -1.7176 -1.9539 45210TIP3 OH245692 11.014 2.237 1.713 -0.3399 0.1800 -0.1420 45210TIP3 H145693 11.078 2.169 1.693 0.5535 1.3087 -1.2956 45210TIP3 H245694 10.978 2.262 1.628 -0.6805 1.0961 0.2566 45211TIP3 OH245695 0.220 4.457 1.636 -0.2714 0.1846 -0.2296 45211TIP3 H145696 0.282 4.522 1.669 1.1771 -1.2274 -0.0611 45211TIP3 H245697 0.246 4.443 1.545 0.4045 -1.2146 0.1495 45212TIP3 OH245698 6.125 9.912 0.873 0.2931 0.2654 0.2189 45212TIP3 H145699 6.080 9.993 0.896 -2.5098 -1.2406 0.6016 45212TIP3 H245700 6.143 9.870 0.957 0.2726 -0.2024 -0.0038 45213TIP3 OH245701 0.166 0.802 21.278 0.0340 0.5844 -0.2459 45213TIP3 H145702 0.158 0.707 21.279 -0.7134 0.5798 -2.2161 45213TIP3 H245703 0.097 0.831 21.218 1.5861 2.1951 -1.3414 45214TIP3 OH245704 11.165 4.007 2.030 0.1238 -0.1964 0.0591 45214TIP3 H145705 11.188 4.066 2.103 0.6425 -0.6345 0.2509 45214TIP3 H245706 11.204 3.923 2.053 -0.3901 -0.5546 -0.3454 45215TIP3 OH245707 5.244 9.739 1.350 -0.6543 0.2509 0.5770 45215TIP3 H145708 5.289 9.723 1.267 -1.6991 0.2245 -0.0164 45215TIP3 H245709 5.252 9.657 1.398 1.5492 0.8453 1.3258 45216TIP3 OH245710 10.604 7.451 19.971 -0.2307 -0.1694 0.1597 45216TIP3 H145711 10.591 7.371 19.920 1.2599 -0.5470 0.3372 45216TIP3 H245712 10.656 7.423 20.047 0.9431 1.0850 -0.1542 45217TIP3 OH245713 8.585 10.641 0.462 0.0319 0.2338 0.2793 45217TIP3 H145714 8.655 10.638 0.528 -1.2640 -2.3735 1.7210 45217TIP3 H245715 8.506 10.662 0.512 -1.2848 -3.4272 0.0741 45218TIP3 OH245716 6.307 5.847 0.187 -0.0469 -0.1506 0.4763 45218TIP3 H145717 6.399 5.821 0.197 -0.2220 -0.5257 1.1863 45218TIP3 H245718 6.287 5.897 0.266 -0.4572 -0.0737 0.3281 45219TIP3 OH245719 1.893 2.623 21.342 0.0091 0.0044 0.4657 45219TIP3 H145720 1.884 2.534 21.307 0.7951 -0.0198 0.2935 45219TIP3 H245721 1.918 2.611 21.433 0.1948 0.0463 0.4214 45220TIP3 OH245722 1.353 11.106 2.827 -0.3789 -0.1080 0.4382 45220TIP3 H145723 1.372 11.144 2.742 -0.9790 1.6622 1.0520 45220TIP3 H245724 1.342 11.181 2.885 -1.3756 -1.2340 1.7723 45221TIP3 OH245725 10.793 8.498 22.099 -0.0692 0.0574 -0.3238 45221TIP3 H145726 10.731 8.531 22.163 -1.0439 -0.8524 -0.7641 45221TIP3 H245727 10.879 8.525 22.132 -0.2808 -2.4584 2.6756 45222TIP3 OH245728 8.480 10.862 20.282 -0.1948 -0.2087 -0.3222 45222TIP3 H145729 8.526 10.802 20.224 -0.6440 1.2155 -2.2390 45222TIP3 H245730 8.512 10.949 20.258 0.6161 0.4043 2.5302 45223TIP3 OH245731 1.848 5.734 1.664 0.0572 -0.3636 0.8683 45223TIP3 H145732 1.763 5.740 1.708 0.2923 1.5150 1.1685 45223TIP3 H245733 1.848 5.809 1.604 0.4750 -1.8362 -1.0510 45224TIP3 OH245734 2.831 5.360 20.746 -0.3177 0.1580 0.5053 45224TIP3 H145735 2.909 5.374 20.692 -1.1956 0.3573 -0.7502 45224TIP3 H245736 2.763 5.334 20.684 -1.5028 0.8961 1.4429 45225TIP3 OH245737 0.714 4.681 22.138 0.6734 -0.2580 0.1548 45225TIP3 H145738 0.744 4.769 22.115 0.5362 -0.3755 -0.4817 45225TIP3 H245739 0.768 4.657 22.214 -0.3286 0.9679 1.3123 45226TIP3 OH245740 0.055 3.539 0.722 -0.1182 -0.3555 0.4060 45226TIP3 H145741 0.127 3.484 0.692 -0.7979 -0.8519 -0.3390 45226TIP3 H245742 0.017 3.576 0.642 -0.4084 0.2646 0.8208 45227TIP3 OH245743 3.847 4.927 2.807 0.1659 0.1083 0.0786 45227TIP3 H145744 3.786 5.000 2.802 0.1592 0.0741 -0.4622 45227TIP3 H245745 3.822 4.879 2.886 -0.2222 0.3431 0.0975 45228TIP3 OH245746 7.939 8.862 1.553 -0.3815 -0.3156 0.0847 45228TIP3 H145747 7.901 8.922 1.617 -2.4816 -0.8496 -0.5846 45228TIP3 H245748 7.865 8.833 1.501 0.7325 -2.6241 -0.3298 45229TIP3 OH245749 2.800 9.739 3.529 -0.1842 0.0193 0.0769 45229TIP3 H145750 2.843 9.738 3.615 -0.9063 0.0407 0.4432 45229TIP3 H245751 2.767 9.828 3.519 1.6543 0.6237 -1.1303 45230TIP3 OH245752 5.035 8.382 0.800 -0.0914 0.4059 -0.7020 45230TIP3 H145753 5.049 8.290 0.780 -1.4244 -0.0650 0.4003 45230TIP3 H245754 5.115 8.409 0.845 -0.3330 -0.6751 0.4321 45231TIP3 OH245755 7.906 4.372 0.234 -0.5541 0.3711 -0.5965 45231TIP3 H145756 7.830 4.429 0.224 1.6046 3.7145 0.4553 45231TIP3 H245757 7.903 4.343 0.326 -0.2984 0.9218 -0.4130 45232TIP3 OH245758 3.302 9.267 18.602 0.4589 -0.6458 0.7980 45232TIP3 H145759 3.225 9.286 18.549 1.2888 -0.5793 -0.4360 45232TIP3 H245760 3.291 9.175 18.628 0.4357 -0.9483 -0.2242 45233TIP3 OH245761 6.307 8.412 19.495 -0.1073 -0.1636 0.7554 45233TIP3 H145762 6.265 8.351 19.435 -0.0778 0.4337 0.1065 45233TIP3 H245763 6.301 8.371 19.581 2.9555 -2.7451 -0.0662 45234TIP3 OH245764 4.899 5.170 20.076 0.1186 0.0016 0.1294 45234TIP3 H145765 4.988 5.173 20.041 0.9407 -0.8084 1.9822 45234TIP3 H245766 4.889 5.080 20.107 -1.8903 -0.3186 -1.2657 45235TIP3 OH245767 8.237 7.772 19.315 0.3103 0.4403 0.6284 45235TIP3 H145768 8.249 7.692 19.368 -0.3179 1.5412 2.5339 45235TIP3 H245769 8.223 7.841 19.379 1.2556 2.1988 -0.9692 45236TIP3 OH245770 0.294 2.695 3.880 0.2320 -0.5823 0.3747 45236TIP3 H145771 0.310 2.789 3.884 1.6102 -0.6906 -1.3963 45236TIP3 H245772 0.205 2.687 3.844 0.9192 0.0986 -1.6208 45237TIP3 OH245773 5.578 10.673 21.424 0.3047 0.1210 0.4375 45237TIP3 H145774 5.626 10.736 21.370 -0.5069 0.8651 0.5768 45237TIP3 H245775 5.647 10.625 21.471 1.0222 -0.4367 -1.1036 45238TIP3 OH245776 7.852 1.838 18.838 0.5454 -0.7192 0.0386 45238TIP3 H145777 7.889 1.896 18.772 -0.9505 1.9643 1.3911 45238TIP3 H245778 7.763 1.822 18.810 -0.3096 0.9482 1.5834 45239TIP3 OH245779 7.229 1.241 19.539 -0.1960 0.4530 -0.1466 45239TIP3 H145780 7.140 1.223 19.510 -0.4057 0.5488 0.4202 45239TIP3 H245781 7.232 1.208 19.629 0.1075 1.1356 0.1037 45240TIP3 OH245782 5.626 6.320 1.920 0.2226 -0.4242 0.5128 45240TIP3 H145783 5.676 6.315 1.839 -1.1098 -0.0305 -0.3515 45240TIP3 H245784 5.666 6.254 1.977 0.3150 -1.6688 -0.9497 45241TIP3 OH245785 4.204 1.069 20.856 -0.0174 0.6072 0.0065 45241TIP3 H145786 4.292 1.095 20.829 -0.3018 0.9169 -0.6461 45241TIP3 H245787 4.204 0.974 20.850 -0.1504 0.6739 -1.3706 45242TIP3 OH245788 7.463 6.754 19.797 -0.2946 0.0780 -0.0622 45242TIP3 H145789 7.452 6.802 19.879 2.0365 0.5420 0.0354 45242TIP3 H245790 7.554 6.727 19.796 -0.8220 -1.9374 -1.4582 45243TIP3 OH245791 3.667 0.253 22.001 -0.5084 -0.3043 0.0658 45243TIP3 H145792 3.719 0.279 21.925 -2.3091 -1.0836 -1.5276 45243TIP3 H245793 3.701 0.167 22.024 -0.9457 -0.7642 -0.9049 45244TIP3 OH245794 8.628 3.820 2.231 0.0052 0.5900 0.0072 45244TIP3 H145795 8.637 3.737 2.277 0.5282 -0.0004 -1.1300 45244TIP3 H245796 8.698 3.819 2.165 0.4538 2.2168 0.3962 45245TIP3 OH245797 4.169 4.524 21.662 0.0334 -0.5243 0.4338 45245TIP3 H145798 4.247 4.469 21.664 0.5367 0.0825 -1.1985 45245TIP3 H245799 4.194 4.603 21.710 0.0774 -0.7640 0.8054 45246TIP3 OH245800 4.163 8.364 21.002 0.2876 0.4628 -0.7335 45246TIP3 H145801 4.203 8.385 20.918 0.2905 1.6233 -0.4531 45246TIP3 H245802 4.139 8.449 21.040 1.2969 0.0497 0.9479 45247TIP3 OH245803 1.582 5.633 1.011 -0.2625 0.0794 -0.2498 45247TIP3 H145804 1.486 5.638 1.006 -0.4814 2.0107 2.9585 45247TIP3 H245805 1.599 5.559 1.070 0.3645 -1.0746 -1.8071 45248TIP3 OH245806 4.277 0.116 0.970 -0.3491 0.3915 -0.6931 45248TIP3 H145807 4.298 0.024 0.987 0.6748 1.0890 2.5717 45248TIP3 H245808 4.340 0.143 0.903 -0.1470 -1.0736 -1.1288 45249TIP3 OH245809 3.093 4.312 0.956 0.2409 -0.1295 -0.0302 45249TIP3 H145810 3.108 4.388 0.900 -1.5413 -0.4397 -0.9956 45249TIP3 H245811 3.166 4.253 0.936 0.8702 0.7135 -0.3108 45250TIP3 OH245812 2.334 0.481 20.966 -0.4075 0.2384 -0.7393 45250TIP3 H145813 2.415 0.457 21.013 -1.0114 -2.4976 -0.8828 45250TIP3 H245814 2.273 0.507 21.035 -0.1077 0.0013 -0.3786 45251TIP3 OH245815 0.093 2.705 21.275 0.9397 0.0764 0.8841 45251TIP3 H145816 0.022 2.761 21.309 -0.0581 -0.2563 -0.5648 45251TIP3 H245817 0.153 2.766 21.232 0.0313 0.1010 -0.3946 45252TIP3 OH245818 6.143 8.115 1.238 -0.0176 -0.3845 0.3057 45252TIP3 H145819 6.150 8.021 1.220 -0.3290 -0.2857 -0.3851 45252TIP3 H245820 6.120 8.153 1.153 0.4784 0.3613 0.4969 45253TIP3 OH245821 2.724 7.471 3.726 0.0987 -0.5294 -0.8469 45253TIP3 H145822 2.747 7.461 3.633 -0.2742 -0.5655 -0.9388 45253TIP3 H245823 2.786 7.535 3.760 0.8915 -1.2610 -0.8776 45254TIP3 OH245824 2.554 4.607 20.989 0.6075 -0.1726 -0.3188 45254TIP3 H145825 2.537 4.697 21.018 -0.8424 -0.0135 -1.5685 45254TIP3 H245826 2.469 4.563 20.994 1.0391 -1.1188 -0.9222 45255TIP3 OH245827 8.719 3.987 3.484 -0.0743 -0.4761 -0.5701 45255TIP3 H145828 8.760 3.960 3.402 0.5102 -2.4715 0.3168 45255TIP3 H245829 8.720 4.083 3.481 0.5484 -0.4984 -2.5704 45256TIP3 OH245830 2.143 8.287 22.237 1.0285 0.8487 0.1919 45256TIP3 H145831 2.214 8.329 22.189 1.9812 1.6102 2.1218 45256TIP3 H245832 2.159 8.311 22.329 0.5276 -2.1494 1.1838 45257TIP3 OH245833 0.517 5.329 19.706 -0.4308 0.0009 0.5943 45257TIP3 H145834 0.544 5.239 19.687 0.5243 0.2502 0.7393 45257TIP3 H245835 0.426 5.321 19.734 -0.1223 -1.0217 1.3755 45258TIP3 OH245836 7.008 4.929 1.495 -0.8496 -0.0468 -0.2060 45258TIP3 H145837 6.923 4.888 1.480 -0.3533 -1.2344 0.1099 45258TIP3 H245838 7.071 4.859 1.483 -0.0522 0.2477 1.8275 45259TIP3 OH245839 9.884 2.811 1.067 0.3670 -0.4223 0.8387 45259TIP3 H145840 9.808 2.830 1.012 -0.7676 -1.0889 2.1318 45259TIP3 H245841 9.942 2.760 1.010 -0.0997 0.1470 -0.1772 45260TIP3 OH245842 10.508 5.544 20.007 0.0747 -0.6554 -0.4484 45260TIP3 H145843 10.516 5.575 20.097 0.8145 -0.8593 -0.4347 45260TIP3 H245844 10.543 5.616 19.954 1.8058 -1.4105 -0.4159 45261TIP3 OH245845 9.257 0.401 2.382 -0.4680 -0.7808 0.4910 45261TIP3 H145846 9.334 0.415 2.437 -0.1526 -0.1789 -0.0982 45261TIP3 H245847 9.287 0.344 2.311 -0.2402 0.4255 -0.4106 45262TIP3 OH245848 9.955 3.204 0.436 -0.2834 0.1404 0.3221 45262TIP3 H145849 9.873 3.161 0.411 0.4253 -0.8760 -0.3348 45262TIP3 H245850 9.967 3.181 0.528 -1.8101 2.1066 1.0753 45263TIP3 OH245851 7.503 9.729 1.168 0.3962 0.2765 -0.2439 45263TIP3 H145852 7.573 9.663 1.170 0.4050 0.2937 0.4738 45263TIP3 H245853 7.438 9.694 1.107 -0.7566 -1.6233 1.8919 45264TIP3 OH245854 0.718 6.731 1.251 0.0999 -0.2497 0.0423 45264TIP3 H145855 0.767 6.813 1.253 -0.4933 0.1173 0.0099 45264TIP3 H245856 0.733 6.691 1.336 -0.2223 0.2713 0.3485 45265TIP3 OH245857 6.955 4.915 20.605 -0.8591 -0.0042 0.1682 45265TIP3 H145858 6.872 4.930 20.649 -1.3457 0.6627 -0.9437 45265TIP3 H245859 6.999 5.000 20.606 -0.4475 -0.2154 0.2218 45266TIP3 OH245860 4.595 9.170 0.501 -0.1847 -0.2073 0.6520 45266TIP3 H145861 4.690 9.174 0.503 -0.1533 -0.6864 0.1753 45266TIP3 H245862 4.567 9.262 0.498 0.2665 -0.0764 0.3556 45267TIP3 OH245863 2.379 6.859 20.696 0.0343 -0.4824 0.6781 45267TIP3 H145864 2.384 6.947 20.659 0.4546 -0.4048 0.9133 45267TIP3 H245865 2.411 6.802 20.626 -0.6573 -0.4965 0.3680 45268TIP3 OH245866 4.294 0.005 21.085 -0.2824 -0.2713 0.2802 45268TIP3 H145867 4.322 0.058 21.011 0.1778 -3.4089 -1.9694 45268TIP3 H245868 4.201 0.027 21.096 0.1554 1.7624 0.1922 45269TIP3 OH245869 10.324 6.319 2.583 -0.4823 0.5046 0.4455 45269TIP3 H145870 10.251 6.257 2.574 0.1149 0.0661 -2.4013 45269TIP3 H245871 10.401 6.268 2.559 0.6532 1.2454 2.3997 45270TIP3 OH245872 9.977 7.696 18.657 -0.3942 -0.5882 -0.6077 45270TIP3 H145873 9.962 7.601 18.661 -0.4725 -0.5524 -0.0811 45270TIP3 H245874 9.891 7.733 18.635 -0.1919 -0.6961 -1.6476 45271TIP3 OH245875 10.447 9.389 20.865 -0.4703 -0.5532 -0.1303 45271TIP3 H145876 10.373 9.368 20.923 1.0233 -1.4573 1.5789 45271TIP3 H245877 10.523 9.352 20.910 1.0813 0.6254 -1.6565 45272TIP3 OH245878 5.947 3.447 2.497 0.4941 -0.4427 -0.6499 45272TIP3 H145879 5.899 3.399 2.429 3.1256 -1.4506 -1.9214 45272TIP3 H245880 5.904 3.422 2.579 -2.0636 -0.0721 -1.7600 45273TIP3 OH245881 3.608 1.035 20.678 0.0183 -0.2600 0.1499 45273TIP3 H145882 3.551 1.031 20.601 -1.8178 -0.9231 1.4589 45273TIP3 H245883 3.552 1.007 20.751 1.8747 -0.3547 1.6320 45274TIP3 OH245884 9.029 3.543 20.413 -0.2239 0.3162 -0.2088 45274TIP3 H145885 9.036 3.561 20.319 0.5307 -1.4476 -0.5398 45274TIP3 H245886 9.073 3.617 20.455 0.6728 0.4515 -1.3252 45275TIP3 OH245887 10.573 6.523 22.147 -0.6736 0.2374 -0.0017 45275TIP3 H145888 10.586 6.433 22.117 1.2917 0.9536 -1.5365 45275TIP3 H245889 10.568 6.574 22.067 -2.5411 1.4382 0.8338 45276TIP3 OH245890 2.101 1.280 21.584 -0.0991 0.1374 0.1869 45276TIP3 H145891 2.008 1.287 21.564 -0.3420 0.8656 1.4185 45276TIP3 H245892 2.134 1.369 21.573 -0.1006 0.4254 2.1300 45277TIP3 OH245893 7.122 8.895 1.649 -0.0028 0.0526 0.5824 45277TIP3 H145894 7.144 8.964 1.713 -1.9115 1.1256 0.1496 45277TIP3 H245895 7.111 8.942 1.566 0.9246 -1.1231 -0.2528 45278TIP3 OH245896 9.581 3.895 0.299 0.2438 -0.1812 -0.1109 45278TIP3 H145897 9.590 3.836 0.374 -0.4912 -0.8664 -0.5518 45278TIP3 H245898 9.575 3.982 0.338 0.6680 -0.4510 0.5820 45279TIP3 OH245899 3.313 7.128 2.357 -0.0191 0.4476 0.5026 45279TIP3 H145900 3.379 7.061 2.376 -0.6167 -0.1006 0.7025 45279TIP3 H245901 3.260 7.090 2.287 -0.6814 0.4758 0.9740 45280TIP3 OH245902 5.293 3.009 21.068 -0.5738 0.4551 -0.1401 45280TIP3 H145903 5.322 3.041 20.983 -0.4492 -0.5350 -0.4883 45280TIP3 H245904 5.283 2.914 21.055 0.5651 0.1130 1.2625 45281TIP3 OH245905 10.533 0.969 2.689 0.5536 -0.0793 -0.5804 45281TIP3 H145906 10.600 1.012 2.637 0.7428 -0.2850 -0.5090 45281TIP3 H245907 10.493 1.039 2.740 -0.0653 0.2285 -1.4674 45282TIP3 OH245908 4.677 1.103 19.349 -0.0956 0.1902 0.0221 45282TIP3 H145909 4.737 1.033 19.323 0.4092 0.2705 0.9246 45282TIP3 H245910 4.651 1.144 19.266 0.0979 -0.6519 -0.4683 45283TIP3 OH245911 10.587 9.213 22.336 -0.1643 0.4590 0.9956 45283TIP3 H145912 10.523 9.254 22.395 -1.1917 -1.2201 1.1162 45283TIP3 H245913 10.547 9.130 22.311 1.0967 0.2743 -0.5868 45284TIP3 OH245914 4.311 4.301 21.536 -0.0985 0.2033 0.4887 45284TIP3 H145915 4.237 4.329 21.482 1.5766 0.0406 -2.0606 45284TIP3 H245916 4.297 4.206 21.547 0.1732 -0.0051 -0.7966 45285TIP3 OH245917 2.391 8.960 19.302 0.2079 -0.2451 -0.8240 45285TIP3 H145918 2.335 9.003 19.238 -0.6851 -0.5515 -0.2538 45285TIP3 H245919 2.333 8.901 19.350 0.3187 1.7264 1.9203 45286TIP3 OH245920 5.957 1.617 19.491 -0.2208 0.2850 -0.4773 45286TIP3 H145921 5.964 1.630 19.396 -1.1243 2.3010 -0.3091 45286TIP3 H245922 6.044 1.639 19.525 0.6055 -1.9670 -0.9083 45287TIP3 OH245923 2.687 7.888 22.280 0.4138 -0.3479 0.1416 45287TIP3 H145924 2.675 7.803 22.237 -0.5127 0.3143 -0.9811 45287TIP3 H245925 2.625 7.888 22.352 -1.3804 0.2739 -1.3219 45288TIP3 OH245926 1.605 9.218 1.706 -0.5130 -0.3286 0.1070 45288TIP3 H145927 1.513 9.194 1.718 -0.9805 1.0739 -0.5527 45288TIP3 H245928 1.603 9.297 1.653 1.0108 0.6112 1.3487 45289TIP3 OH245929 0.793 6.929 19.467 -0.3099 0.1937 -0.5885 45289TIP3 H145930 0.796 6.895 19.378 1.5230 -0.7303 -0.2200 45289TIP3 H245931 0.885 6.935 19.494 -0.7596 1.5443 0.8425 45290TIP3 OH245932 9.117 3.232 21.579 -0.0163 0.5903 0.5740 45290TIP3 H145933 9.186 3.271 21.633 0.3045 -0.5216 0.9881 45290TIP3 H245934 9.160 3.212 21.496 0.7516 -1.8961 1.4707 45291TIP3 OH245935 2.755 1.159 21.611 -0.6931 -0.4736 0.1598 45291TIP3 H145936 2.738 1.102 21.536 -0.7330 -0.3755 0.0938 45291TIP3 H245937 2.728 1.246 21.581 -1.4552 -0.5678 0.5605 45292TIP3 OH245938 4.580 10.339 0.059 -0.2519 -0.1404 -0.2388 45292TIP3 H145939 4.549 10.331 -0.031 -3.2282 0.7068 0.5826 45292TIP3 H245940 4.555 10.428 0.085 2.3384 0.3593 0.8655 45293TIP3 OH245941 9.686 5.656 0.529 0.5678 -0.2297 0.5040 45293TIP3 H145942 9.681 5.751 0.538 -0.8122 -0.2790 0.4922 45293TIP3 H245943 9.770 5.632 0.569 0.4507 0.8847 1.4795 45294TIP3 OH245944 10.564 10.145 21.806 -0.5077 0.7057 -0.5183 45294TIP3 H145945 10.553 10.221 21.863 0.2573 1.1163 -0.9055 45294TIP3 H245946 10.518 10.074 21.851 1.3794 0.6223 1.3986 45295TIP3 OH245947 10.125 8.027 2.980 0.3740 -0.0757 -0.4386 45295TIP3 H145948 10.147 7.991 3.066 2.0676 1.2139 -0.2844 45295TIP3 H245949 10.041 8.070 2.993 0.2883 -0.4715 0.3884 45296TIP3 OH245950 2.074 4.541 18.949 -0.2550 -0.1495 0.1707 45296TIP3 H145951 2.023 4.547 18.868 0.0581 0.9424 0.0387 45296TIP3 H245952 2.008 4.535 19.018 -0.5662 0.4746 -0.0587 45297TIP3 OH245953 4.600 8.484 20.898 0.1329 0.3426 0.1351 45297TIP3 H145954 4.634 8.538 20.827 0.5713 -0.7461 -0.5170 45297TIP3 H245955 4.506 8.479 20.881 0.0708 0.9817 0.2671 45298TIP3 OH245956 5.985 10.808 20.374 0.4465 -0.4327 -0.4087 45298TIP3 H145957 5.892 10.806 20.348 0.9705 -2.5652 -2.4594 45298TIP3 H245958 6.020 10.886 20.330 -0.3271 0.4095 0.4043 45299TIP3 OH245959 1.523 3.274 20.335 -0.8905 0.2552 0.2850 45299TIP3 H145960 1.603 3.231 20.366 -1.6235 -0.2960 1.4629 45299TIP3 H245961 1.545 3.303 20.246 -0.3313 -2.5172 -0.5795 45300TIP3 OH245962 2.301 6.133 1.070 -0.0954 -0.3232 -0.5290 45300TIP3 H145963 2.300 6.122 1.165 0.2182 0.6677 -0.3982 45300TIP3 H245964 2.394 6.134 1.047 -0.1664 -0.3468 -0.8171 45301TIP3 OH245965 8.654 5.630 21.773 0.6959 -0.1501 -0.1071 45301TIP3 H145966 8.705 5.560 21.814 -0.1442 -1.9708 -1.9915 45301TIP3 H245967 8.566 5.593 21.765 -1.0772 2.8251 2.9247 45302TIP3 OH245968 2.500 8.149 21.610 -0.2168 -0.7273 -0.2265 45302TIP3 H145969 2.561 8.223 21.614 1.8626 -2.2476 -1.6162 45302TIP3 H245970 2.414 8.188 21.628 0.8616 1.8791 -0.2112 45303TIP3 OH245971 0.083 1.748 19.053 -0.0837 -0.2286 -0.6884 45303TIP3 H145972 0.039 1.689 18.992 -4.7939 0.4147 1.5810 45303TIP3 H245973 0.045 1.834 19.034 -1.4574 0.0646 2.6095 45304TIP3 OH245974 4.341 6.816 19.070 0.1261 0.0243 -0.1228 45304TIP3 H145975 4.279 6.770 19.013 -0.4865 -0.0040 0.5561 45304TIP3 H245976 4.372 6.748 19.131 1.8418 -0.2816 -1.2677 45305TIP3 OH245977 1.492 2.082 20.485 0.0598 0.1899 -0.3616 45305TIP3 H145978 1.458 1.999 20.453 -0.6001 0.2278 0.2295 45305TIP3 H245979 1.424 2.146 20.464 0.3932 0.5168 -0.4622 45306TIP3 OH245980 8.592 9.392 2.692 -0.1835 0.2727 -0.5518 45306TIP3 H145981 8.579 9.313 2.640 -0.4857 0.2818 -0.4899 45306TIP3 H245982 8.539 9.379 2.771 2.6018 -1.0690 1.2379 45307TIP3 OH245983 8.413 5.323 22.218 -0.0289 0.0513 -0.1822 45307TIP3 H145984 8.421 5.379 22.141 -1.4393 -1.7738 -1.7462 45307TIP3 H245985 8.322 5.295 22.218 0.2852 -1.0835 1.3815 45308TIP3 OH245986 11.044 7.673 2.613 0.3508 -0.6138 0.4262 45308TIP3 H145987 11.018 7.669 2.706 0.1108 -2.0507 0.3184 45308TIP3 H245988 10.964 7.648 2.566 0.8989 -1.4201 -0.0862 45309TIP3 OH245989 6.794 2.000 20.364 -0.3196 0.5104 0.4519 45309TIP3 H145990 6.727 1.971 20.303 1.0168 1.5008 -1.6129 45309TIP3 H245991 6.774 2.093 20.380 0.8655 1.0045 -0.7222 45310TIP3 OH245992 0.238 9.705 2.367 -0.2141 0.3145 0.1472 45310TIP3 H145993 0.321 9.674 2.403 -0.5369 -0.0215 0.6171 45310TIP3 H245994 0.197 9.753 2.439 -0.9713 -0.5656 0.3248 45311TIP3 OH245995 4.684 4.599 21.774 -0.3766 -0.1584 0.6343 45311TIP3 H145996 4.728 4.569 21.695 -1.0782 0.8717 -0.1823 45311TIP3 H245997 4.597 4.561 21.769 -0.5754 0.2857 0.6660 45312TIP3 OH245998 8.149 6.675 0.257 -0.5052 -0.8904 -0.0075 45312TIP3 H145999 8.201 6.749 0.289 -0.5219 -1.1229 0.5677 45312TIP3 H246000 8.147 6.687 0.162 -1.9279 0.8085 0.1704 45313TIP3 OH246001 4.770 5.826 0.374 -0.5978 -0.2447 -0.1999 45313TIP3 H146002 4.857 5.806 0.342 -1.1804 -1.0116 -1.3707 45313TIP3 H246003 4.777 5.817 0.469 0.4058 -1.0704 -0.3316 45314TIP3 OH246004 5.214 10.324 0.159 0.3047 -0.1947 -0.2080 45314TIP3 H146005 5.154 10.252 0.181 -0.9685 0.8305 -0.2369 45314TIP3 H246006 5.224 10.372 0.241 1.8192 -0.8643 0.0180 45315TIP3 OH246007 -0.002 3.093 3.133 0.1711 0.0376 0.0453 45315TIP3 H146008 0.089 3.086 3.160 0.3089 -3.6692 -0.8650 45315TIP3 H246009 -0.051 3.053 3.205 -0.3513 -1.1807 -0.9542 45316TIP3 OH246010 10.606 4.651 19.227 0.1320 -0.2603 0.3875 45316TIP3 H146011 10.609 4.745 19.244 2.1767 -0.2274 0.1070 45316TIP3 H246012 10.607 4.644 19.131 4.2889 -0.4741 0.2380 45317TIP3 OH246013 3.657 9.095 0.275 0.3048 -0.1902 -0.3749 45317TIP3 H146014 3.625 9.031 0.211 -0.5649 0.1746 -0.3138 45317TIP3 H246015 3.585 9.157 0.285 1.4046 1.2453 -1.0198 45318TIP3 OH246016 5.906 0.948 0.398 -0.6466 -0.4550 0.6345 45318TIP3 H146017 5.973 0.880 0.398 1.2386 1.2776 1.6255 45318TIP3 H246018 5.828 0.905 0.432 0.5379 -2.0770 1.4267 45319TIP3 OH246019 9.703 8.332 21.876 0.2792 0.3216 -0.0496 45319TIP3 H146020 9.728 8.415 21.918 -2.3334 -0.2321 2.9332 45319TIP3 H246021 9.609 8.325 21.892 0.3252 -2.9979 -0.6947 45320TIP3 OH246022 6.131 2.852 1.687 -0.3512 0.1074 0.1291 45320TIP3 H146023 6.037 2.835 1.701 -1.0141 3.0791 -0.0550 45320TIP3 H246024 6.158 2.785 1.625 -2.7122 -0.0636 -0.8452 45321TIP3 OH246025 1.421 2.744 21.822 0.0154 0.5822 0.3497 45321TIP3 H146026 1.436 2.820 21.878 3.2470 0.8664 -0.6865 45321TIP3 H246027 1.473 2.761 21.744 -0.3743 -2.0407 -0.5830 45322TIP3 OH246028 3.470 6.725 4.017 0.4785 0.4596 -0.4911 45322TIP3 H146029 3.418 6.653 3.980 1.0765 0.2204 -0.8867 45322TIP3 H246030 3.532 6.746 3.948 2.3590 -0.7205 0.7487 45323TIP3 OH246031 8.366 8.325 4.034 0.3219 -0.0421 0.4637 45323TIP3 H146032 8.364 8.290 4.123 -0.3723 0.7266 0.7739 45323TIP3 H246033 8.421 8.403 4.040 2.1007 -1.1841 -0.2838 45324TIP3 OH246034 3.222 4.226 20.961 -0.1520 -0.3620 -0.0649 45324TIP3 H146035 3.293 4.227 20.896 -0.2337 0.0740 -0.1509 45324TIP3 H246036 3.165 4.298 20.934 -1.2590 -1.4435 -0.7000 45325TIP3 OH246037 5.590 8.233 1.891 0.0614 0.5799 -0.1126 45325TIP3 H146038 5.504 8.262 1.861 -0.3150 -0.2543 0.1099 45325TIP3 H246039 5.645 8.235 1.812 -0.4572 0.0732 -0.4961 45326TIP3 OH246040 10.663 9.439 20.183 0.5372 -0.7872 -0.3562 45326TIP3 H146041 10.751 9.470 20.163 0.3520 -0.9575 -1.5534 45326TIP3 H246042 10.605 9.504 20.143 0.1077 -0.5743 0.5894 45327TIP3 OH246043 6.859 3.275 2.050 0.0749 0.6942 0.1565 45327TIP3 H146044 6.868 3.371 2.049 0.1534 0.6964 0.6377 45327TIP3 H246045 6.847 3.254 2.143 0.4930 0.1939 0.0988 45328TIP3 OH246046 6.906 6.567 0.936 0.1138 0.3976 -0.2240 45328TIP3 H146047 6.910 6.489 0.990 -0.4536 -0.1880 -1.0077 45328TIP3 H246048 6.850 6.627 0.984 0.7632 0.4331 0.5055 45329TIP3 OH246049 1.683 7.346 22.342 -0.5630 0.2948 0.5953 45329TIP3 H146050 1.625 7.279 22.305 0.9351 0.1086 -1.6293 45329TIP3 H246051 1.753 7.296 22.384 0.6432 0.3645 -1.2089 45330TIP3 OH246052 4.822 2.016 21.025 0.3843 0.1063 -0.7243 45330TIP3 H146053 4.780 1.930 21.025 1.3115 -0.3786 0.8397 45330TIP3 H246054 4.799 2.054 21.110 -2.1663 2.5592 -2.3214 45331TIP3 OH246055 6.500 2.436 8.393 0.6227 -0.1862 0.1310 45331TIP3 H146056 6.426 2.401 8.343 1.0072 0.0685 -0.6233 45331TIP3 H246057 6.478 2.417 8.484 0.0328 -0.8816 -0.1493 45332TIP3 OH246058 8.644 6.722 20.906 0.1165 0.3384 0.2184 45332TIP3 H146059 8.727 6.767 20.886 -1.1652 2.7834 0.0533 45332TIP3 H246060 8.589 6.737 20.829 -2.2654 3.4051 2.2726 45333TIP3 OH246061 0.182 5.936 0.734 0.1425 -0.1816 -0.0856 45333TIP3 H146062 0.257 5.899 0.781 -0.6346 0.6542 1.9172 45333TIP3 H246063 0.182 5.890 0.650 1.9276 -1.3618 0.4914 45334TIP3 OH246064 11.420 10.453 22.074 -0.1370 -0.0410 -0.1929 45334TIP3 H146065 11.447 10.375 22.025 -0.1363 -1.1814 1.5511 45334TIP3 H246066 11.388 10.419 22.158 1.5818 1.9447 1.3633 45335TIP3 OH246067 2.308 6.068 0.103 0.0798 -0.2750 -0.0911 45335TIP3 H146068 2.317 5.974 0.118 -0.0048 -0.1747 0.6289 45335TIP3 H246069 2.314 6.107 0.190 2.4745 0.5886 -0.5514 45336TIP3 OH246070 0.099 2.412 19.053 -0.0147 -0.2803 0.2481 45336TIP3 H146071 0.106 2.404 18.958 0.4770 -1.6629 0.3813 45336TIP3 H246072 0.010 2.445 19.067 0.1097 0.5067 -0.7041 45337TIP3 OH246073 9.954 9.551 11.323 0.2272 0.1965 0.4095 45337TIP3 H146074 9.976 9.611 11.394 0.6297 -0.8481 1.1811 45337TIP3 H246075 9.878 9.503 11.354 -0.6247 0.8769 -0.5561 45338TIP3 OH246076 9.398 11.210 22.081 0.1099 -0.2900 0.3996 45338TIP3 H146077 9.448 11.183 22.157 -2.5967 -0.5542 2.2330 45338TIP3 H246078 9.424 11.300 22.065 2.6348 -1.0218 -0.1198 45339TIP3 OH246079 10.916 2.190 22.445 0.4379 0.2903 0.7129 45339TIP3 H146080 10.851 2.158 22.508 -0.2934 0.9977 0.3334 45339TIP3 H246081 10.962 2.260 22.491 -1.0691 1.7973 0.0100 45340TIP3 OH246082 6.722 3.680 0.885 -0.1142 0.2860 0.0210 45340TIP3 H146083 6.718 3.719 0.972 1.3410 -2.0242 1.2200 45340TIP3 H246084 6.813 3.694 0.856 -0.3070 0.1405 -0.6786 45341TIP3 OH246085 4.086 2.194 1.617 0.6015 -0.2699 -0.0328 45341TIP3 H146086 4.141 2.226 1.688 4.1720 -1.4500 -2.0069 45341TIP3 H246087 4.113 2.104 1.604 -1.9030 -0.9506 -1.1935 45342TIP3 OH246088 6.681 10.138 2.128 0.4521 0.1337 0.4314 45342TIP3 H146089 6.755 10.106 2.180 0.7227 0.4467 0.2428 45342TIP3 H246090 6.718 10.209 2.076 0.9007 -1.8859 -2.2605 45343TIP3 OH246091 7.777 9.082 1.412 0.4362 -0.0760 0.4634 45343TIP3 H146092 7.738 9.146 1.352 -0.1507 -0.4710 0.4128 45343TIP3 H246093 7.723 9.004 1.402 0.9146 -0.4558 0.8094 45344TIP3 OH246094 10.387 6.656 0.656 0.2384 0.6194 0.4283 45344TIP3 H146095 10.385 6.642 0.751 3.4508 -0.5750 0.4348 45344TIP3 H246096 10.415 6.747 0.646 0.0559 0.6974 0.6133 45345TIP3 OH246097 6.753 0.641 1.320 -0.1755 0.1741 0.8042 45345TIP3 H146098 6.718 0.641 1.409 0.0596 -0.7720 0.9017 45345TIP3 H246099 6.745 0.551 1.290 2.1709 -0.0960 0.8251 45346TIP3 OH246100 3.793 5.897 21.936 0.4059 0.0294 -0.4379 45346TIP3 H146101 3.743 5.835 21.884 -0.1101 0.7341 -0.7902 45346TIP3 H246102 3.787 5.863 22.025 0.8797 -0.9089 -0.7453 45347TIP3 OH246103 6.448 10.694 7.262 0.3450 0.2063 0.6489 45347TIP3 H146104 6.409 10.607 7.274 -1.7708 1.0522 0.3636 45347TIP3 H246105 6.515 10.681 7.195 -0.7483 -1.0279 -0.2738 45348TIP3 OH246106 6.468 2.134 2.426 0.1650 0.2705 0.0380 45348TIP3 H146107 6.513 2.056 2.394 0.4577 0.1425 0.7382 45348TIP3 H246108 6.531 2.174 2.487 -0.6361 0.1151 0.9985 45349TIP3 OH246109 9.072 8.243 2.332 -0.2611 -0.3000 0.2489 45349TIP3 H146110 9.121 8.301 2.274 -1.0211 0.5088 0.4051 45349TIP3 H246111 9.018 8.191 2.273 -0.6929 0.2038 0.1958 45350TIP3 OH246112 3.707 4.544 21.167 -0.1939 -0.0696 0.4610 45350TIP3 H146113 3.700 4.464 21.114 0.9547 0.0827 0.0467 45350TIP3 H246114 3.619 4.558 21.200 -0.4502 -1.4567 0.4544 45351TIP3 OH246115 9.514 10.934 1.064 -0.2210 0.7427 -0.1075 45351TIP3 H146116 9.540 11.021 1.034 1.2361 0.9706 1.6405 45351TIP3 H246117 9.442 10.909 1.006 -0.1174 2.7477 -1.1834 45352TIP3 OH246118 8.483 2.878 19.518 0.7490 0.5407 -0.3339 45352TIP3 H146119 8.559 2.852 19.569 -1.7111 0.7631 3.8680 45352TIP3 H246120 8.444 2.795 19.488 2.1477 0.4062 -1.9283 45353TIP3 OH246121 0.078 2.137 19.555 -0.2559 0.8532 0.6177 45353TIP3 H146122 -0.005 2.175 19.582 -0.4718 -0.5482 2.0773 45353TIP3 H246123 0.053 2.068 19.493 0.0020 1.8414 -0.6188 45354TIP3 OH246124 0.392 4.541 3.059 0.4302 0.4482 0.5148 45354TIP3 H146125 0.399 4.445 3.054 -0.6674 0.3950 -0.0896 45354TIP3 H246126 0.442 4.572 2.984 2.5426 0.4717 1.8161 45355TIP3 OH246127 1.761 2.150 2.421 0.5663 -0.1275 0.2912 45355TIP3 H146128 1.763 2.244 2.406 -1.9696 0.0093 0.3708 45355TIP3 H246129 1.820 2.113 2.356 0.6986 1.4418 -0.5102 45356TIP3 OH246130 4.690 4.080 0.493 0.1753 1.4194 -0.0148 45356TIP3 H146131 4.672 4.044 0.406 -0.7201 -0.5132 0.8818 45356TIP3 H246132 4.784 4.096 0.494 0.9158 -1.9840 -0.2558 45357TIP3 OH246133 10.636 5.766 19.908 -0.0689 0.5312 -0.5856 45357TIP3 H146134 10.702 5.810 19.963 -1.5178 1.4000 0.5117 45357TIP3 H246135 10.552 5.800 19.938 -1.2443 -2.3081 -0.3096 45358TIP3 OH246136 3.616 8.048 1.352 0.2543 0.2574 -0.1217 45358TIP3 H146137 3.615 8.014 1.263 0.1262 -0.4433 0.1418 45358TIP3 H246138 3.554 7.993 1.400 0.5828 0.4009 0.4802 45359TIP3 OH246139 3.102 7.098 20.586 -0.0264 -0.2374 -0.9013 45359TIP3 H146140 3.178 7.071 20.638 -0.2858 0.0981 -0.3369 45359TIP3 H246141 3.139 7.127 20.503 0.4920 0.2016 -0.5279 45360TIP3 OH246142 7.167 2.605 2.855 -0.6151 -0.5984 -0.5231 45360TIP3 H146143 7.230 2.542 2.822 1.6201 1.5751 -0.6915 45360TIP3 H246144 7.101 2.611 2.786 0.2759 -1.1776 -1.4537 45361TIP3 OH246145 6.453 9.154 20.799 0.4748 -0.1094 -0.0638 45361TIP3 H146146 6.505 9.156 20.719 2.7224 -1.5014 1.2597 45361TIP3 H246147 6.409 9.069 20.797 1.3865 -0.6104 0.6509 45362TIP3 OH246148 8.852 9.898 20.695 0.0274 0.2055 -0.4700 45362TIP3 H146149 8.848 9.802 20.688 -0.9357 0.2645 -0.8518 45362TIP3 H246150 8.767 9.922 20.733 -0.3154 1.0201 -1.7301 45363TIP3 OH246151 8.080 0.850 19.742 -0.0599 0.1108 -0.3226 45363TIP3 H146152 8.043 0.799 19.815 -0.0509 -0.3881 -0.6613 45363TIP3 H246153 8.039 0.812 19.664 -1.0213 1.4554 -0.5082 45364TIP3 OH246154 7.715 4.850 2.204 -0.4308 0.2178 -1.0691 45364TIP3 H146155 7.770 4.840 2.127 2.6452 0.6833 0.9133 45364TIP3 H246156 7.663 4.928 2.187 -0.8514 -0.4606 -3.1821 45365TIP3 OH246157 3.222 6.333 3.745 -0.7559 0.4015 -1.1835 45365TIP3 H146158 3.304 6.349 3.699 -0.2308 -0.6097 -0.6294 45365TIP3 H246159 3.196 6.245 3.718 -0.0965 -0.4987 0.8564 45366TIP3 OH246160 3.198 10.328 18.924 0.2406 -0.0372 -0.1376 45366TIP3 H146161 3.197 10.238 18.892 1.1732 -0.5734 1.2681 45366TIP3 H246162 3.110 10.341 18.959 0.2526 -0.5736 0.1059 45367TIP3 OH246163 1.578 11.439 2.740 0.7073 0.1500 0.4763 45367TIP3 H146164 1.630 11.516 2.717 0.9858 -0.0137 0.5451 45367TIP3 H246165 1.563 11.447 2.834 0.8797 0.0391 0.5154 45368TIP3 OH246166 10.075 3.228 1.521 -0.2163 -0.2703 0.3330 45368TIP3 H146167 10.131 3.304 1.503 1.0856 -1.2382 0.1323 45368TIP3 H246168 10.134 3.165 1.563 -1.3058 -1.1123 0.6232 45369TIP3 OH246169 1.515 8.504 1.043 0.2638 -0.0209 -0.1655 45369TIP3 H146170 1.583 8.471 0.984 -0.4724 -0.6242 -0.7070 45369TIP3 H246171 1.551 8.492 1.131 1.4434 1.0556 -0.4820 45370TIP3 OH246172 5.375 6.864 22.202 -0.3093 -0.0879 -0.2265 45370TIP3 H146173 5.346 6.827 22.285 0.8174 -1.9756 -0.5989 45370TIP3 H246174 5.469 6.877 22.213 -0.3780 0.9861 -0.7552 45371TIP3 OH246175 6.820 5.036 22.294 -0.0200 0.8701 -0.2876 45371TIP3 H146176 6.822 5.058 22.387 0.1531 -0.1974 -0.0248 45371TIP3 H246177 6.746 5.087 22.260 -0.1079 1.2516 0.4351 45372TIP3 OH246178 7.375 8.052 1.987 0.4577 -0.3358 -0.0863 45372TIP3 H146179 7.341 8.106 1.916 0.6080 -0.1389 -0.0103 45372TIP3 H246180 7.301 8.042 2.047 0.0515 -1.2785 -0.7156 45373TIP3 OH246181 8.405 9.475 20.208 0.0016 0.0100 -0.3203 45373TIP3 H146182 8.364 9.390 20.223 0.5617 -0.5480 -1.7371 45373TIP3 H246183 8.498 9.460 20.223 -0.0838 0.8636 1.2650 45374TIP3 OH246184 6.926 5.817 4.459 -0.2257 0.2562 -0.3960 45374TIP3 H146185 6.886 5.901 4.483 0.6561 0.2895 1.0958 45374TIP3 H246186 7.000 5.808 4.519 0.5512 -0.9313 -1.4877 45375TIP3 OH246187 2.034 4.772 21.735 -0.5453 -0.4854 -0.1392 45375TIP3 H146188 1.947 4.766 21.773 -0.4536 -2.1560 -0.1528 45375TIP3 H246189 2.079 4.838 21.788 -1.7254 0.2407 -0.0022 45376TIP3 OH246190 2.690 9.162 0.054 -0.2574 -0.4631 -0.6711 45376TIP3 H146191 2.723 9.145 0.143 -0.6553 -0.6428 -0.5553 45376TIP3 H246192 2.728 9.246 0.031 0.3702 -0.7164 -0.5829 45377TIP3 OH246193 0.349 1.125 2.761 0.7422 0.3988 -0.5267 45377TIP3 H146194 0.274 1.117 2.703 -0.6211 -2.3147 1.4174 45377TIP3 H246195 0.389 1.039 2.762 0.4874 0.1780 2.6997 45378TIP3 OH246196 5.052 9.518 0.085 0.4808 -0.3352 0.2373 45378TIP3 H146197 5.132 9.472 0.110 0.7550 -0.6420 -1.1218 45378TIP3 H246198 5.001 9.453 0.037 0.1826 0.3341 -0.3731 45379TIP3 OH246199 0.606 7.198 2.622 -0.3751 -0.4204 -1.0203 45379TIP3 H146200 0.609 7.185 2.527 2.1478 -0.6409 -0.9854 45379TIP3 H246201 0.607 7.110 2.659 -0.9614 -0.3309 -0.7921 45380TIP3 OH246202 3.152 7.413 3.946 0.2779 -0.1982 0.1012 45380TIP3 H146203 3.241 7.380 3.959 0.3884 0.4140 0.9525 45380TIP3 H246204 3.164 7.499 3.906 0.0700 -0.1306 0.1814 45381TIP3 OH246205 8.010 10.782 19.622 0.3474 -0.6604 0.3916 45381TIP3 H146206 8.025 10.766 19.715 -1.7119 0.8573 1.0437 45381TIP3 H246207 7.982 10.873 19.616 -1.8638 -1.3458 -1.3815 45382TIP3 OH246208 8.543 4.064 21.431 -0.3813 -1.0737 -0.2670 45382TIP3 H146209 8.634 4.093 21.427 -0.3919 -1.0723 -0.4748 45382TIP3 H246210 8.492 4.144 21.440 -0.5249 -0.8956 -2.3615 45383TIP3 OH246211 8.843 1.900 19.638 0.1585 -0.1698 -0.7009 45383TIP3 H146212 8.916 1.944 19.594 0.4598 -0.8353 -0.8853 45383TIP3 H246213 8.770 1.962 19.633 1.1873 1.2814 1.1048 45384TIP3 OH246214 5.508 8.367 21.294 -0.9213 0.0506 0.4070 45384TIP3 H146215 5.496 8.277 21.263 -2.1144 0.0371 0.8222 45384TIP3 H246216 5.519 8.358 21.389 -1.8749 0.3822 0.5590 45385TIP3 OH246217 1.305 4.340 3.607 0.7277 -0.1263 0.3798 45385TIP3 H146218 1.251 4.308 3.535 -0.7814 -1.0585 1.8260 45385TIP3 H246219 1.277 4.432 3.619 1.0400 0.0523 -0.2639 45386TIP3 OH246220 5.570 5.101 19.965 -0.1409 0.0204 0.1560 45386TIP3 H146221 5.618 5.047 19.902 -0.9910 1.0501 -1.4155 45386TIP3 H246222 5.614 5.084 20.049 2.6420 0.4839 -1.1031 45387TIP3 OH246223 3.109 5.721 21.955 0.0205 0.3377 0.5610 45387TIP3 H146224 3.078 5.794 22.009 -1.3127 0.1247 0.1065 45387TIP3 H246225 3.032 5.691 21.909 0.9043 -0.2782 -0.5566 45388TIP3 OH246226 6.527 8.422 19.829 -0.0574 0.1588 -0.0580 45388TIP3 H146227 6.561 8.497 19.779 0.1493 -0.3650 -0.7154 45388TIP3 H246228 6.436 8.414 19.800 -0.0674 0.1295 -0.0182 45389TIP3 OH246229 7.215 2.193 1.767 0.1693 -0.0070 -0.1811 45389TIP3 H146230 7.242 2.263 1.707 -1.9747 -0.5121 -1.8833 45389TIP3 H246231 7.178 2.240 1.842 -0.6834 0.7299 -1.0233 45390TIP3 OH246232 9.226 2.217 1.546 0.2190 0.5812 -0.1570 45390TIP3 H146233 9.258 2.127 1.548 -1.7498 -0.1564 1.2602 45390TIP3 H246234 9.251 2.250 1.459 0.6314 -1.4517 -0.8594 45391TIP3 OH246235 3.571 2.202 21.436 0.0572 0.2136 -0.0724 45391TIP3 H146236 3.598 2.291 21.412 -0.4312 0.5521 0.5928 45391TIP3 H246237 3.508 2.215 21.507 0.1248 -0.6777 0.1558 45392TIP3 OH246238 4.900 9.561 19.829 -0.0433 -0.2471 0.8014 45392TIP3 H146239 4.908 9.605 19.744 0.2561 -2.0524 -0.1592 45392TIP3 H246240 4.868 9.629 19.888 -2.4637 0.5399 -1.2452 45393TIP3 OH246241 6.022 5.701 18.982 0.0249 -0.0683 -0.8156 45393TIP3 H146242 6.003 5.750 18.901 0.5095 -0.8835 -1.4425 45393TIP3 H246243 5.954 5.634 18.985 0.2111 -0.2540 -0.7383 45394TIP3 OH246244 11.251 2.816 18.148 0.1309 0.2156 -0.6662 45394TIP3 H146245 11.279 2.906 18.163 0.4677 -0.1686 1.3822 45394TIP3 H246246 11.186 2.800 18.217 0.1041 -1.1156 -0.9769 45395TIP3 OH246247 3.682 9.975 1.990 0.5657 0.5126 -0.2051 45395TIP3 H146248 3.658 9.977 1.897 1.9584 1.6099 -0.5723 45395TIP3 H246249 3.613 10.025 2.033 -0.4786 -0.6060 -0.5285 45396TIP3 OH246250 5.615 6.632 2.038 -0.3808 -0.2351 -0.7045 45396TIP3 H146251 5.578 6.699 1.980 0.1319 -1.5462 -2.6612 45396TIP3 H246252 5.561 6.554 2.021 -1.6416 -0.1465 2.2939 45397TIP3 OH246253 10.302 2.230 20.629 -0.0552 -0.4605 0.2278 45397TIP3 H146254 10.320 2.172 20.556 1.2649 -0.3219 0.4246 45397TIP3 H246255 10.296 2.317 20.590 -0.1785 -0.4877 0.1837 45398TIP3 OH246256 9.063 4.481 1.918 -0.1400 -0.3124 0.2598 45398TIP3 H146257 9.156 4.497 1.937 0.2542 -1.8248 -0.3048 45398TIP3 H246258 9.019 4.494 2.002 0.4118 1.3893 0.3434 45399TIP3 OH246259 6.344 11.443 20.204 0.0577 0.0659 -0.1238 45399TIP3 H146260 6.427 11.482 20.174 -0.2987 2.2119 1.4124 45399TIP3 H246261 6.358 11.426 20.297 -0.3273 -2.2705 -0.4440 45400TIP3 OH246262 0.538 6.749 22.316 -0.7992 -0.2146 0.2689 45400TIP3 H146263 0.474 6.679 22.315 -0.3804 -0.6054 0.3650 45400TIP3 H246264 0.605 6.719 22.378 -0.4842 0.1490 0.1078 45401TIP3 OH246265 6.302 2.247 19.968 0.1654 -0.2719 -0.3224 45401TIP3 H146266 6.386 2.225 19.927 -1.1748 1.1323 -4.2600 45401TIP3 H246267 6.244 2.176 19.943 -0.2708 -0.3921 0.9690 45402TIP3 OH246268 7.563 7.378 21.784 0.6112 -0.0478 0.2255 45402TIP3 H146269 7.530 7.297 21.823 1.8278 -1.0864 -0.8367 45402TIP3 H246270 7.596 7.428 21.858 0.8991 -1.0318 0.7746 45403TIP3 OH246271 4.102 2.861 18.611 -0.0887 -0.3585 -0.2632 45403TIP3 H146272 4.139 2.797 18.672 -0.1876 0.7649 1.0336 45403TIP3 H246273 4.014 2.878 18.645 0.5335 1.7147 0.4770 45404TIP3 OH246274 1.412 8.026 0.856 0.0732 -0.3232 0.2416 45404TIP3 H146275 1.353 8.035 0.931 -0.8040 0.7808 -0.5447 45404TIP3 H246276 1.422 8.115 0.823 0.4373 -0.7923 -0.9419 45405TIP3 OH246277 7.078 8.312 2.086 0.0896 -0.0027 0.2786 45405TIP3 H146278 7.118 8.235 2.125 2.0275 -0.0828 -1.6636 45405TIP3 H246279 7.053 8.283 1.998 -0.4879 1.1941 0.0318 45406TIP3 OH246280 5.514 5.709 4.892 0.2365 -0.3907 -0.0473 45406TIP3 H146281 5.587 5.740 4.945 0.4933 -2.4682 0.9333 45406TIP3 H246282 5.556 5.666 4.817 -0.0703 0.7340 -0.8744 45407TIP3 OH246283 7.117 4.456 19.560 -0.4817 -0.3401 0.4608 45407TIP3 H146284 7.098 4.536 19.609 0.9574 0.1119 0.3235 45407TIP3 H246285 7.069 4.388 19.607 -2.0385 0.6293 0.3718 45408TIP3 OH246286 6.572 2.065 0.198 0.7130 0.5465 -0.3449 45408TIP3 H146287 6.601 2.153 0.223 0.8208 0.4622 -0.1633 45408TIP3 H246288 6.529 2.031 0.277 -0.4767 0.9164 -0.8178 45409TIP3 OH246289 7.000 5.735 19.228 0.5510 -0.2426 0.9729 45409TIP3 H146290 6.948 5.656 19.213 1.7651 -0.6420 -1.6181 45409TIP3 H246291 7.048 5.717 19.308 0.1122 -1.7443 0.9392 45410TIP3 OH246292 4.944 1.466 21.437 -0.1095 0.0692 0.2960 45410TIP3 H146293 4.974 1.514 21.359 0.8149 -0.9351 0.0064 45410TIP3 H246294 4.965 1.524 21.510 -0.7894 0.9303 -0.1777 45411TIP3 OH246295 1.510 7.906 0.490 0.0940 0.0931 -0.2892 45411TIP3 H146296 1.520 7.998 0.516 -0.8513 0.4883 -1.2364 45411TIP3 H246297 1.566 7.897 0.413 -1.4091 0.4714 -1.4734 45412TIP3 OH246298 7.009 5.500 3.417 -0.5596 0.1253 -0.4210 45412TIP3 H146299 6.970 5.428 3.367 -1.6618 0.3640 0.0599 45412TIP3 H246300 7.027 5.463 3.503 2.4302 -0.6267 -1.2369 45413TIP3 OH246301 6.372 8.985 1.448 -0.8461 0.3804 -0.0983 45413TIP3 H146302 6.372 9.026 1.535 -1.0763 0.5403 -0.1748 45413TIP3 H246303 6.282 8.992 1.418 -0.3719 2.2029 -1.2355 45414TIP3 OH246304 10.542 11.158 2.487 -0.0895 0.3890 -0.2732 45414TIP3 H146305 10.557 11.106 2.566 -0.6504 -0.2591 -0.5897 45414TIP3 H246306 10.572 11.246 2.511 -1.4600 0.5215 1.1108 45415TIP3 OH246307 11.482 7.615 21.579 -0.1153 0.0568 0.1386 45415TIP3 H146308 11.429 7.673 21.633 -1.2233 -0.4800 -0.3447 45415TIP3 H246309 11.458 7.638 21.489 -0.0455 -0.6710 -0.0710 45416TIP3 OH246310 6.334 0.244 3.410 0.0365 0.1579 -0.3984 45416TIP3 H146311 6.280 0.170 3.382 -0.8644 0.4164 0.5697 45416TIP3 H246312 6.304 0.263 3.499 1.0312 0.9728 -0.2181 45417TIP3 OH246313 7.321 4.660 20.173 0.1021 -0.0528 0.4675 45417TIP3 H146314 7.289 4.597 20.108 1.7976 1.5168 -2.1053 45417TIP3 H246315 7.375 4.609 20.232 1.9998 -1.0310 -1.9416 45418TIP3 OH246316 9.569 5.157 0.646 -0.0093 0.1765 0.0398 45418TIP3 H146317 9.575 5.222 0.577 0.4324 1.4720 1.2494 45418TIP3 H246318 9.660 5.142 0.673 -0.2113 0.1076 0.7144 45419TIP3 OH246319 7.048 1.616 0.951 0.0580 -0.0825 0.0096 45419TIP3 H146320 6.977 1.629 0.889 0.0661 -0.3802 -0.0641 45419TIP3 H246321 7.018 1.660 1.031 -0.9020 -1.5159 0.4805 45420TIP3 OH246322 2.775 9.801 21.093 -0.5718 0.1946 -0.0709 45420TIP3 H146323 2.827 9.862 21.041 0.4174 0.3649 1.0855 45420TIP3 H246324 2.689 9.801 21.050 -0.1696 1.3003 -0.9327 45421TIP3 OH246325 10.021 1.130 2.103 0.3268 -0.2452 0.1081 45421TIP3 H146326 10.104 1.178 2.106 0.1783 -0.0095 0.8351 45421TIP3 H246327 10.047 1.038 2.098 0.6183 -0.1178 -0.9510 45422TIP3 OH246328 0.681 6.448 2.286 -0.9162 0.5790 -0.0556 45422TIP3 H146329 0.748 6.422 2.349 -0.5943 -0.6398 -0.8716 45422TIP3 H246330 0.726 6.506 2.225 -0.8486 0.5444 -0.0384 45423TIP3 OH246331 11.511 6.188 2.779 0.6267 -0.2738 0.1445 45423TIP3 H146332 11.561 6.198 2.859 -0.9568 -0.1117 1.1514 45423TIP3 H246333 11.449 6.117 2.797 0.2777 -0.2732 -0.9504 45424TIP3 OH246334 6.167 5.892 3.812 -0.1917 0.2774 0.1462 45424TIP3 H146335 6.147 5.924 3.900 2.0049 0.7239 0.5543 45424TIP3 H246336 6.201 5.804 3.825 -0.0434 0.2687 -0.2710 45425TIP3 OH246337 3.679 4.963 1.961 -0.4117 -0.1980 0.4277 45425TIP3 H146338 3.669 5.019 1.884 -0.4727 0.4250 0.8893 45425TIP3 H246339 3.627 5.006 2.029 0.1395 -0.4222 0.9916 45426TIP3 OH246340 8.977 8.991 21.570 0.1470 0.5687 -0.3026 45426TIP3 H146341 8.935 9.041 21.500 1.0979 0.8979 -0.6474 45426TIP3 H246342 8.910 8.927 21.596 -0.8659 1.5888 -0.2841 45427TIP3 OH246343 7.240 6.312 3.655 -0.1066 0.1446 -0.6451 45427TIP3 H146344 7.147 6.311 3.675 -0.1242 0.9769 -0.6594 45427TIP3 H246345 7.275 6.387 3.703 0.0655 1.4554 -2.7040 45428TIP3 OH246346 2.804 0.885 0.580 0.0967 0.1999 0.9353 45428TIP3 H146347 2.800 0.928 0.665 1.3948 -0.6333 1.4465 45428TIP3 H246348 2.806 0.956 0.517 -0.4228 0.8362 1.6208 45429TIP3 OH246349 7.768 2.123 2.695 -0.0181 -0.0383 0.2756 45429TIP3 H146350 7.797 2.141 2.606 2.8061 0.1334 1.1226 45429TIP3 H246351 7.700 2.057 2.685 -0.3781 0.5969 -2.0304 45430TIP3 OH246352 1.396 3.667 19.601 -0.3799 0.2113 -0.0315 45430TIP3 H146353 1.343 3.671 19.681 1.4298 1.3287 1.1784 45430TIP3 H246354 1.347 3.607 19.544 -1.5709 -0.9316 2.0269 45431TIP3 OH246355 10.733 2.676 0.126 0.3221 -0.1940 -0.2743 45431TIP3 H146356 10.804 2.719 0.078 -0.3706 0.5258 -0.6779 45431TIP3 H246357 10.707 2.738 0.193 2.3055 -1.7822 2.1556 45432TIP3 OH246358 7.510 2.614 3.188 0.7273 0.2425 -0.6519 45432TIP3 H146359 7.587 2.559 3.184 1.5659 1.3585 -0.3777 45432TIP3 H246360 7.491 2.637 3.097 -1.5986 -3.0464 -1.1706 45433TIP3 OH246361 6.937 5.463 21.646 -0.3599 0.2004 0.6168 45433TIP3 H146362 7.023 5.497 21.621 -0.6672 1.0744 0.7315 45433TIP3 H246363 6.891 5.453 21.563 -0.3517 0.2907 0.6003 45434TIP3 OH246364 4.386 6.535 0.945 0.1956 -0.3884 -0.5021 45434TIP3 H146365 4.341 6.460 0.984 -1.6869 0.5067 -0.8706 45434TIP3 H246366 4.469 6.541 0.993 -0.7788 -1.0933 1.3514 45435TIP3 OH246367 0.368 8.102 18.986 -0.3895 -0.4898 0.0866 45435TIP3 H146368 0.353 8.031 19.049 0.3653 -1.9232 -1.2874 45435TIP3 H246369 0.387 8.057 18.904 1.1173 1.2990 -0.5991 45436TIP3 OH246370 8.158 8.676 0.682 0.1603 -0.3445 0.2451 45436TIP3 H146371 8.196 8.704 0.599 0.1129 -1.7599 -0.2820 45436TIP3 H246372 8.132 8.585 0.667 -2.6596 0.2681 0.8480 45437TIP3 OH246373 0.445 4.203 19.578 -0.0737 0.4219 -0.5573 45437TIP3 H146374 0.420 4.133 19.518 0.0037 0.3899 -0.5519 45437TIP3 H246375 0.391 4.278 19.551 0.1614 0.4894 -0.8477 45438TIP3 OH246376 2.998 10.145 18.743 0.7477 -0.5386 0.3781 45438TIP3 H146377 3.084 10.128 18.783 0.0242 -4.9954 0.5627 45438TIP3 H246378 3.017 10.153 18.649 1.5821 1.6085 0.6746 45439TIP3 OH246379 10.703 4.109 20.300 0.3706 0.1913 0.3327 45439TIP3 H146380 10.687 4.138 20.389 1.1878 -1.5234 1.0725 45439TIP3 H246381 10.796 4.127 20.285 0.5518 -0.7257 0.3105 45440TIP3 OH246382 1.444 8.286 2.538 0.2734 0.3322 0.1028 45440TIP3 H146383 1.382 8.217 2.516 -1.8031 2.0730 0.1825 45440TIP3 H246384 1.487 8.255 2.618 -0.9220 -0.6693 0.3848 45441TIP3 OH246385 5.036 4.042 20.303 0.2971 0.3401 0.0889 45441TIP3 H146386 4.966 3.979 20.319 0.3413 0.6966 2.0421 45441TIP3 H246387 4.993 4.115 20.259 -0.3746 0.1623 0.4313 45442TIP3 OH246388 2.057 6.714 21.899 0.2032 -0.0229 0.0005 45442TIP3 H146389 1.977 6.699 21.951 -0.3942 1.7751 -0.3516 45442TIP3 H246390 2.062 6.809 21.890 3.6660 0.1163 1.9905 45443TIP3 OH246391 10.028 9.586 1.341 -0.6210 -0.1239 0.3908 45443TIP3 H146392 10.092 9.608 1.409 1.0862 0.2768 -1.2730 45443TIP3 H246393 10.056 9.502 1.307 -1.8857 -0.6694 0.6265 45444TIP3 OH246394 3.318 0.584 19.105 -0.1988 -0.5517 -0.1342 45444TIP3 H146395 3.388 0.597 19.041 -0.7069 -0.2662 -0.6480 45444TIP3 H246396 3.340 0.644 19.176 -0.5454 0.4326 -0.8315 45445TIP3 OH246397 11.567 4.951 3.908 0.3291 0.1568 0.6638 45445TIP3 H146398 11.539 5.041 3.922 -1.1410 0.0544 -1.2029 45445TIP3 H246399 11.497 4.912 3.855 1.8303 -1.5330 -0.1906 45446TIP3 OH246400 9.429 8.592 1.955 -0.4963 -0.1711 0.4376 45446TIP3 H146401 9.351 8.645 1.974 -1.3681 -0.7480 -1.2528 45446TIP3 H246402 9.503 8.651 1.971 -1.4211 1.5803 -1.2386 45447TIP3 OH246403 6.705 1.655 19.011 -0.1110 0.7683 0.0613 45447TIP3 H146404 6.798 1.635 19.021 -0.2552 0.1175 0.1293 45447TIP3 H246405 6.704 1.747 18.983 0.5282 0.9152 0.4888 45448TIP3 OH246406 9.707 5.284 21.023 -0.2929 -0.4432 0.1583 45448TIP3 H146407 9.800 5.264 21.034 0.1665 1.5214 0.2776 45448TIP3 H246408 9.671 5.280 21.111 0.0878 0.5319 0.3697 45449TIP3 OH246409 3.876 10.541 22.430 0.1986 -0.1993 -0.2982 45449TIP3 H146410 3.895 10.632 22.407 -0.0089 -0.1990 -0.4689 45449TIP3 H246411 3.927 10.489 22.368 0.1591 -0.1991 -0.3300 45450TIP3 OH246412 7.191 3.605 19.654 0.3227 0.2539 0.0674 45450TIP3 H146413 7.115 3.584 19.709 1.6186 -1.0157 1.4623 45450TIP3 H246414 7.266 3.602 19.714 1.5368 1.2012 -1.3211 45451TIP3 OH246415 5.458 10.933 2.933 0.2515 -0.4610 -0.3180 45451TIP3 H146416 5.457 11.021 2.896 -0.6344 0.2194 1.2261 45451TIP3 H246417 5.479 10.876 2.858 -0.0746 0.9511 -1.5398 45452TIP3 OH246418 10.001 7.638 3.735 0.4561 0.0899 0.6459 45452TIP3 H146419 9.950 7.639 3.655 0.7707 0.3958 0.4452 45452TIP3 H246420 10.041 7.725 3.740 0.3327 0.1219 1.2026 45453TIP3 OH246421 5.455 4.404 0.615 0.1197 0.5883 -0.4611 45453TIP3 H146422 5.544 4.369 0.612 0.6035 1.8222 -1.3561 45453TIP3 H246423 5.422 4.396 0.525 0.1993 2.2417 -0.6682 45454TIP3 OH246424 8.576 10.925 21.114 -0.5009 0.0057 -0.0426 45454TIP3 H146425 8.612 10.956 21.032 1.2941 0.0235 0.7093 45454TIP3 H246426 8.598 10.831 21.116 -0.7474 -0.0486 0.2928 45455TIP3 OH246427 0.552 0.725 20.122 0.2177 0.6578 -1.0762 45455TIP3 H146428 0.592 0.801 20.081 -1.0650 1.2706 -1.2675 45455TIP3 H246429 0.469 0.714 20.075 -1.4625 1.5698 1.4305 45456TIP3 OH246430 5.781 2.762 20.560 -0.0429 -0.3952 0.3859 45456TIP3 H146431 5.830 2.790 20.637 0.1426 0.6547 -0.0918 45456TIP3 H246432 5.832 2.796 20.486 -1.6270 0.9815 -0.1220 45457TIP3 OH246433 3.151 8.355 19.784 -0.1953 -0.2333 0.8117 45457TIP3 H146434 3.204 8.369 19.863 -0.8292 -1.0043 1.3902 45457TIP3 H246435 3.063 8.381 19.809 -0.1264 0.9819 -0.1290 45458TIP3 OH246436 4.061 3.938 3.128 -0.1418 0.4306 -0.1728 45458TIP3 H146437 4.044 3.994 3.203 -0.4208 1.8134 -1.2290 45458TIP3 H246438 3.989 3.876 3.127 0.4068 -0.2695 1.2708 45459TIP3 OH246439 7.527 6.005 21.204 -0.0357 -0.2032 -0.1377 45459TIP3 H146440 7.551 6.098 21.210 -0.1219 -0.1184 -0.9507 45459TIP3 H246441 7.586 5.970 21.138 -0.8818 -0.4230 -0.7963 45460TIP3 OH246442 4.809 2.374 20.899 0.4771 -0.3065 0.7056 45460TIP3 H146443 4.897 2.337 20.890 0.0427 -1.3263 0.5385 45460TIP3 H246444 4.758 2.332 20.829 -0.0695 0.5083 0.6022 45461TIP3 OH246445 8.707 3.444 1.633 -0.0298 0.0127 -0.0383 45461TIP3 H146446 8.675 3.356 1.654 -5.0914 2.0265 2.1940 45461TIP3 H246447 8.745 3.476 1.714 -1.6937 1.1054 0.3441 45462TIP3 OH246448 5.246 1.778 21.968 -0.1798 -0.1179 0.3335 45462TIP3 H146449 5.304 1.854 21.977 -1.3323 0.6663 1.3656 45462TIP3 H246450 5.245 1.739 22.056 -1.7666 0.3130 0.5318 45463TIP3 OH246451 5.801 4.007 17.684 0.3347 -0.0923 0.4138 45463TIP3 H146452 5.760 3.921 17.694 0.2670 0.1809 3.2082 45463TIP3 H246453 5.733 4.069 17.708 -0.1409 0.9807 -3.1244 45464TIP3 OH246454 1.785 11.368 20.827 0.6686 -1.0008 0.3582 45464TIP3 H146455 1.739 11.429 20.768 1.8183 -2.1263 -1.8315 45464TIP3 H246456 1.785 11.285 20.780 2.8862 -1.6242 1.3155 45465TIP3 OH246457 1.147 8.076 20.096 0.1088 0.3750 0.2482 45465TIP3 H146458 1.205 8.018 20.145 0.3148 0.0396 -0.3816 45465TIP3 H246459 1.205 8.124 20.037 0.0293 1.7168 1.2176 45466TIP3 OH246460 6.214 3.167 19.553 -0.6386 -0.2175 0.1139 45466TIP3 H146461 6.180 3.085 19.590 1.8376 -0.9820 0.9176 45466TIP3 H246462 6.262 3.140 19.475 -1.5937 0.7863 -0.8570 45467TIP3 OH246463 2.586 8.749 20.400 -0.0727 -0.0082 0.2391 45467TIP3 H146464 2.516 8.814 20.395 -0.5745 -0.4999 0.7595 45467TIP3 H246465 2.656 8.785 20.345 -1.1796 -0.0693 -1.2641 45468TIP3 OH246466 11.563 4.626 2.266 0.5709 0.0680 -0.1433 45468TIP3 H146467 11.485 4.681 2.277 -1.0464 -1.4736 -2.9934 45468TIP3 H246468 11.559 4.564 2.339 -0.1873 0.7480 0.4145 45469TIP3 OH246469 8.540 3.461 20.350 0.4666 0.2552 -0.5175 45469TIP3 H146470 8.627 3.496 20.366 0.0665 0.0974 2.6221 45469TIP3 H246471 8.481 3.531 20.377 -0.3217 -1.5853 3.0888 45470TIP3 OH246472 7.735 2.525 0.405 0.5508 0.0110 0.2406 45470TIP3 H146473 7.781 2.573 0.474 -1.7772 1.1083 1.1394 45470TIP3 H246474 7.743 2.581 0.328 0.5594 0.2869 0.4399 45471TIP3 OH246475 8.308 10.833 21.161 -0.3131 0.6226 -0.3389 45471TIP3 H146476 8.353 10.812 21.242 -1.1801 0.7611 0.1948 45471TIP3 H246477 8.364 10.897 21.117 1.8021 -1.8206 -1.4433 45472TIP3 OH246478 8.195 2.756 4.043 0.2192 -0.0992 -0.4797 45472TIP3 H146479 8.216 2.666 4.069 -0.4337 -0.2832 -0.5527 45472TIP3 H246480 8.272 2.787 3.997 0.7218 -0.3810 0.1640 45473TIP3 OH246481 7.001 2.375 0.025 0.3322 0.3392 0.3564 45473TIP3 H146482 6.953 2.292 0.015 0.9402 0.0477 -0.2017 45473TIP3 H246483 7.029 2.376 0.116 -2.2479 1.3553 1.2267 45474TIP3 OH246484 0.441 7.622 3.355 -0.1927 -0.0634 -0.3810 45474TIP3 H146485 0.359 7.669 3.340 0.6475 1.1233 -1.4639 45474TIP3 H246486 0.439 7.599 3.448 -0.6989 2.0535 0.1873 45475TIP3 OH246487 0.358 5.723 21.457 0.3496 -0.2283 0.3569 45475TIP3 H146488 0.451 5.720 21.481 0.3911 -1.1451 0.1208 45475TIP3 H246489 0.317 5.655 21.511 -0.0107 -0.4949 -0.2400 45476TIP3 OH246490 7.645 11.387 21.231 0.3061 0.6740 -0.1145 45476TIP3 H146491 7.724 11.333 21.229 0.8317 1.3729 0.8313 45476TIP3 H246492 7.665 11.462 21.175 -0.6513 -0.3513 -1.9342 45477TIP3 OH246493 7.399 5.586 21.331 0.0143 0.6382 0.1264 45477TIP3 H146494 7.380 5.505 21.283 -0.3770 1.0228 -0.3704 45477TIP3 H246495 7.486 5.612 21.301 -0.2690 0.9293 -0.4568 45478TIP3 OH246496 5.180 5.105 20.733 0.6777 0.0264 -0.6495 45478TIP3 H146497 5.225 5.021 20.743 0.0150 -0.3876 -1.0588 45478TIP3 H246498 5.231 5.153 20.668 1.5284 0.2833 0.1786 45479TIP3 OH246499 4.820 0.743 22.480 -0.6060 -0.6759 -0.2724 45479TIP3 H146500 4.759 0.806 22.518 -0.5678 -1.2683 0.8191 45479TIP3 H246501 4.827 0.768 22.388 0.9124 2.1340 0.5166 45480TIP3 OH246502 1.169 9.363 19.022 0.4009 -0.5284 0.1552 45480TIP3 H146503 1.107 9.409 18.966 0.1931 -0.9652 0.0222 45480TIP3 H246504 1.246 9.350 18.967 -0.0013 -1.4360 -0.2187 45481TIP3 OH246505 4.426 9.727 21.951 -0.0357 0.1873 0.0000 45481TIP3 H146506 4.335 9.731 21.921 -0.7015 -2.0383 1.4335 45481TIP3 H246507 4.475 9.691 21.877 -0.7034 -0.4592 -0.1346 45482TIP3 OH246508 2.139 9.448 21.036 0.6742 0.1285 0.2388 45482TIP3 H146509 2.211 9.510 21.048 0.8423 0.2002 -1.0077 45482TIP3 H246510 2.089 9.484 20.963 -1.0453 0.4588 1.5331 45483TIP3 OH246511 6.175 3.074 20.889 0.4798 0.5814 0.2081 45483TIP3 H146512 6.135 3.073 20.975 -0.9613 1.4279 -0.4209 45483TIP3 H246513 6.238 3.002 20.891 -1.3352 -1.0627 1.1107 45484TIP3 OH246514 9.909 10.024 0.944 -0.3146 -0.1090 0.3470 45484TIP3 H146515 9.980 10.035 1.007 0.7760 0.1644 -0.8838 45484TIP3 H246516 9.953 10.014 0.860 -1.7244 -0.6850 -0.3523 45485TIP3 OH246517 4.251 5.867 19.843 0.0202 0.4519 0.8040 45485TIP3 H146518 4.182 5.888 19.906 -0.3686 0.9634 0.2258 45485TIP3 H246519 4.328 5.849 19.897 -0.5854 -0.2412 1.4647 45486TIP3 OH246520 9.461 0.751 19.322 -0.3880 0.8006 0.7423 45486TIP3 H146521 9.478 0.835 19.279 0.8892 -0.4087 -1.3014 45486TIP3 H246522 9.510 0.756 19.404 2.1263 1.0859 -0.6546 45487TIP3 OH246523 2.123 10.873 0.840 0.3174 -0.0219 0.2268 45487TIP3 H146524 2.098 10.831 0.758 0.8753 0.6790 -0.3100 45487TIP3 H246525 2.118 10.803 0.906 0.0126 -0.6196 -0.4272 45488TIP3 OH246526 6.318 3.441 20.444 -0.0836 -0.1371 -0.3464 45488TIP3 H146527 6.315 3.398 20.359 -0.0688 -1.4813 0.3075 45488TIP3 H246528 6.301 3.371 20.507 1.7438 0.4344 0.8776 45489TIP3 OH246529 10.032 0.222 0.463 0.0293 -0.2424 -0.3116 45489TIP3 H146530 10.084 0.204 0.542 0.2118 1.0617 -0.0994 45489TIP3 H246531 9.955 0.269 0.495 -1.7798 -2.8739 -0.5289 45490TIP3 OH246532 0.459 4.565 21.722 -0.6820 -0.0807 -0.1283 45490TIP3 H146533 0.407 4.527 21.793 -0.6351 -0.2527 -0.1871 45490TIP3 H246534 0.395 4.579 21.652 -1.2577 2.4897 0.8284 45491TIP3 OH246535 5.843 1.078 0.725 -0.2453 0.0319 -0.2368 45491TIP3 H146536 5.784 1.024 0.672 2.2879 -1.1252 -2.1004 45491TIP3 H246537 5.817 1.061 0.816 -1.4569 -1.9727 -0.9088 45492TIP3 OH246538 5.825 8.773 19.587 -0.1060 -0.2417 0.0180 45492TIP3 H146539 5.763 8.814 19.527 1.4199 -0.3851 -1.7397 45492TIP3 H246540 5.874 8.847 19.625 0.3642 -0.2448 -0.5683 45493TIP3 OH246541 6.848 8.359 0.317 0.2811 0.0124 -0.3650 45493TIP3 H146542 6.803 8.443 0.307 -0.6476 -0.4127 0.2261 45493TIP3 H246543 6.862 8.329 0.227 -0.4157 0.2530 -0.5599 45494TIP3 OH246544 11.431 3.607 18.809 -0.0142 0.5562 -0.3267 45494TIP3 H146545 11.372 3.660 18.863 0.2399 0.6811 -0.1720 45494TIP3 H246546 11.408 3.517 18.828 1.0651 0.5569 1.1183 45495TIP3 OH246547 10.709 10.639 2.764 0.8852 0.4655 -0.0395 45495TIP3 H146548 10.632 10.583 2.752 -0.3821 1.8789 1.1225 45495TIP3 H246549 10.724 10.678 2.678 0.6282 -0.1941 -0.3947 45496TIP3 OH246550 5.779 3.862 18.823 -0.6169 0.4114 -0.1812 45496TIP3 H146551 5.804 3.781 18.869 -1.0223 0.4571 0.1241 45496TIP3 H246552 5.862 3.895 18.788 -0.4066 -0.0002 -0.0895 45497TIP3 OH246553 11.112 9.554 19.938 0.1992 0.3599 -0.6555 45497TIP3 H146554 11.068 9.568 19.855 0.0849 1.7428 -0.3799 45497TIP3 H246555 11.137 9.642 19.967 0.0594 -0.0773 0.8629 45498TIP3 OH246556 0.958 4.163 19.560 -0.2740 -0.0187 -0.3247 45498TIP3 H146557 0.976 4.142 19.468 -0.0141 -1.4230 0.0206 45498TIP3 H246558 0.988 4.253 19.570 0.0081 0.0469 -1.5325 45499TIP3 OH246559 4.972 1.770 19.259 0.1394 0.6351 0.5202 45499TIP3 H146560 5.035 1.712 19.302 -2.2493 -1.7714 1.0486 45499TIP3 H246561 4.995 1.765 19.166 1.1593 0.3914 0.7742 45500TIP3 OH246562 9.619 4.227 20.128 0.3521 0.0110 0.2441 45500TIP3 H146563 9.526 4.252 20.125 0.3446 0.1546 1.3866 45500TIP3 H246564 9.618 4.131 20.123 0.2430 0.0611 -1.3481 45501TIP3 OH246565 10.857 6.033 20.886 0.0717 0.4721 0.1001 45501TIP3 H146566 10.796 5.960 20.896 -0.0051 0.7497 2.0218 45501TIP3 H246567 10.907 6.012 20.807 -0.2321 -1.4262 0.3732 45502TIP3 OH246568 6.772 6.903 21.675 0.3331 0.5646 -0.4084 45502TIP3 H146569 6.840 6.841 21.700 0.0946 0.0397 -1.0376 45502TIP3 H246570 6.702 6.889 21.739 0.7932 1.0804 0.2171 45503TIP3 OH246571 5.691 6.201 18.597 0.1852 -0.5694 0.1915 45503TIP3 H146572 5.637 6.187 18.674 -0.2417 0.5859 0.1287 45503TIP3 H246573 5.630 6.234 18.531 0.8677 0.2644 -0.0421 45504TIP3 OH246574 4.985 2.681 0.159 0.3362 -0.8713 -0.1342 45504TIP3 H146575 5.048 2.709 0.225 -1.6762 -0.6376 1.7750 45504TIP3 H246576 4.928 2.756 0.146 -0.4235 -1.5387 -0.7645 45505TIP3 OH246577 4.955 7.784 0.859 0.2116 -0.1152 -0.0422 45505TIP3 H146578 4.970 7.702 0.812 -1.2366 0.3842 -1.4853 45505TIP3 H246579 4.877 7.768 0.912 -0.8275 0.6353 -1.2709 45506TIP3 OH246580 6.037 2.754 21.037 -0.0587 0.0631 0.3278 45506TIP3 H146581 6.113 2.777 21.091 0.2747 0.3075 -0.2409 45506TIP3 H246582 6.073 2.704 20.964 -0.1520 1.8503 -1.0210 45507TIP3 OH246583 3.909 5.083 2.316 -0.7092 0.0469 -0.0299 45507TIP3 H146584 3.965 5.095 2.393 -1.4238 -1.2457 0.7288 45507TIP3 H246585 3.927 5.159 2.261 -0.3655 1.1535 1.5315 45508TIP3 OH246586 9.236 9.211 2.299 -0.2853 -0.1447 -0.6450 45508TIP3 H146587 9.233 9.305 2.283 -1.4545 -0.2207 -1.0077 45508TIP3 H246588 9.144 9.183 2.291 0.2270 -1.5624 -2.0583 45509TIP3 OH246589 2.154 8.887 1.710 0.1615 0.2105 0.3569 45509TIP3 H146590 2.204 8.891 1.629 -1.6042 0.3266 -0.7825 45509TIP3 H246591 2.133 8.978 1.731 0.0056 0.1370 0.5358 45510TIP3 OH246592 2.082 10.692 1.626 -0.0599 -0.3553 -0.2040 45510TIP3 H146593 2.034 10.609 1.624 -2.4814 0.8992 1.5497 45510TIP3 H246594 2.015 10.759 1.637 1.6573 2.0726 -2.9860 45511TIP3 OH246595 0.551 1.264 21.219 -0.2771 0.2045 -0.3340 45511TIP3 H146596 0.642 1.291 21.211 -0.0824 -0.7455 -1.6309 45511TIP3 H246597 0.553 1.189 21.279 -0.1738 0.0560 -0.5218 45512TIP3 OH246598 8.398 2.559 20.260 0.1204 -0.3069 -0.0508 45512TIP3 H146599 8.319 2.550 20.314 0.8781 1.7533 1.5691 45512TIP3 H246600 8.433 2.645 20.284 1.7117 -0.2467 -2.2996 45513TIP3 OH246601 9.960 4.800 22.368 -0.7888 0.7162 -0.9367 45513TIP3 H146602 10.053 4.824 22.369 -1.3839 3.3080 -0.9513 45513TIP3 H246603 9.936 4.796 22.461 -0.4015 -1.4671 -0.8567 45514TIP3 OH246604 11.053 3.123 2.864 -0.1344 0.5528 0.1950 45514TIP3 H146605 11.125 3.061 2.859 0.0911 0.6552 1.7321 45514TIP3 H246606 10.990 3.083 2.925 -1.4589 0.4055 -1.2073 45515TIP3 OH246607 8.838 5.162 18.735 0.3093 -0.3028 0.5580 45515TIP3 H146608 8.790 5.234 18.778 0.1843 -1.2929 2.1804 45515TIP3 H246609 8.791 5.083 18.762 2.1521 -1.2209 1.2481 45516TIP3 OH246610 6.665 4.244 22.369 0.1143 0.1323 1.0985 45516TIP3 H146611 6.730 4.278 22.308 -1.3226 -0.0072 -0.6144 45516TIP3 H246612 6.615 4.321 22.397 1.4053 0.3461 2.9861 45517TIP3 OH246613 6.695 2.425 19.887 -0.2947 0.3637 -0.0898 45517TIP3 H146614 6.674 2.506 19.933 -1.9501 -0.1246 0.0971 45517TIP3 H246615 6.789 2.412 19.901 -0.1073 1.9725 0.2931 45518TIP3 OH246616 11.034 7.396 20.172 0.0092 0.1267 -0.1875 45518TIP3 H146617 11.027 7.402 20.267 -1.7159 1.6635 -0.3507 45518TIP3 H246618 11.091 7.469 20.147 1.8513 -1.2762 -0.2581 45519TIP3 OH246619 4.891 10.204 21.024 -0.3107 -0.7027 -0.1268 45519TIP3 H146620 4.856 10.191 20.935 1.1833 -0.3316 -0.7930 45519TIP3 H246621 4.899 10.298 21.033 2.1272 -0.7951 -0.6819 45520TIP3 OH246622 9.153 3.633 2.408 -0.2721 -0.1802 -0.0977 45520TIP3 H146623 9.094 3.703 2.434 0.9211 0.9514 -0.3251 45520TIP3 H246624 9.097 3.568 2.367 -1.5006 0.3118 0.7589 45521TIP3 OH246625 11.254 0.536 0.091 -0.0744 -0.0261 0.4195 45521TIP3 H146626 11.207 0.549 0.174 -0.2942 2.7929 -0.0410 45521TIP3 H246627 11.227 0.449 0.062 -5.4354 1.3605 0.0748 45522TIP3 OH246628 5.906 9.751 3.841 -0.4227 -0.2175 -0.9182 45522TIP3 H146629 5.892 9.843 3.866 -3.3918 -0.6573 -0.6415 45522TIP3 H246630 5.854 9.740 3.762 0.2766 -1.5905 -1.2116 45523TIP3 OH246631 7.031 7.010 3.032 0.5313 0.3324 0.2664 45523TIP3 H146632 7.122 7.023 3.058 -0.1125 2.6302 1.6950 45523TIP3 H246633 6.987 7.090 3.059 -1.7381 -0.2712 -1.3489 45524TIP3 OH246634 7.887 7.176 21.804 0.1405 -0.6535 0.2901 45524TIP3 H146635 7.843 7.091 21.811 -0.2941 -0.4560 0.0093 45524TIP3 H246636 7.926 7.189 21.890 0.7533 -1.4263 0.1436 45525TIP3 OH246637 9.298 5.404 0.558 -0.2950 0.2860 0.1010 45525TIP3 H146638 9.349 5.355 0.622 -0.2409 -0.5078 -0.5319 45525TIP3 H246639 9.207 5.383 0.579 -0.2448 -0.7089 -0.6467 45526TIP3 OH246640 7.835 11.013 19.052 0.0490 -0.2533 -0.7086 45526TIP3 H146641 7.918 11.018 19.005 -0.0984 -0.4655 -0.9899 45526TIP3 H246642 7.775 11.068 19.001 0.2481 0.6353 -0.0112 45527TIP3 OH246643 7.619 7.893 2.205 -0.3758 0.6001 -0.3306 45527TIP3 H146644 7.598 7.922 2.294 0.5328 -1.3381 0.5967 45527TIP3 H246645 7.556 7.824 2.187 0.1581 0.2035 -0.7245 45528TIP3 OH246646 10.553 6.926 0.193 0.6929 -0.5502 -0.6778 45528TIP3 H146647 10.638 6.967 0.210 1.0789 -1.2742 -0.8395 45528TIP3 H246648 10.491 6.976 0.246 1.3777 -0.6672 0.2381 45529TIP3 OH246649 2.489 7.468 3.858 0.1536 0.0714 0.0844 45529TIP3 H146650 2.434 7.510 3.791 0.1734 -2.9985 -2.0288 45529TIP3 H246651 2.574 7.456 3.816 0.3027 -1.5414 0.7958 45530TIP3 OH246652 0.173 11.411 1.222 -0.4312 -0.2317 0.7215 45530TIP3 H146653 0.103 11.366 1.268 -1.3559 -0.6867 -1.0504 45530TIP3 H246654 0.137 11.498 1.204 0.0661 0.0726 1.1701 45531TIP3 OH246655 1.427 4.296 20.527 0.0797 -0.0141 -0.1760 45531TIP3 H146656 1.413 4.206 20.500 -2.2595 0.9771 -2.7618 45531TIP3 H246657 1.358 4.313 20.591 1.5811 -0.4619 1.6542 45532TIP3 OH246658 7.940 5.484 19.907 0.4288 -0.2654 -0.0068 45532TIP3 H146659 7.979 5.396 19.908 -1.0147 -0.9592 1.4436 45532TIP3 H246660 8.001 5.537 19.857 1.3749 -2.0899 -0.8906 45533TIP3 OH246661 8.310 6.183 0.113 -0.3003 -0.0325 0.3225 45533TIP3 H146662 8.401 6.198 0.138 -0.5579 1.3967 0.4784 45533TIP3 H246663 8.312 6.173 0.018 0.1990 -1.6523 0.4688 45534TIP3 OH246664 5.736 4.751 2.368 -0.4707 0.2078 0.1022 45534TIP3 H146665 5.808 4.781 2.313 1.0707 -0.4643 1.6385 45534TIP3 H246666 5.735 4.656 2.357 0.1351 0.0136 1.4789 45535TIP3 OH246667 0.802 5.802 2.366 -0.0223 -0.3376 0.0050 45535TIP3 H146668 0.720 5.803 2.415 0.2850 -0.1487 0.5240 45535TIP3 H246669 0.868 5.834 2.429 0.2111 0.8696 -0.8283 45536TIP3 OH246670 5.472 3.834 1.901 -0.4166 0.4110 -0.1832 45536TIP3 H146671 5.516 3.794 1.826 -0.0180 -3.4122 1.8382 45536TIP3 H246672 5.396 3.778 1.916 -0.1093 0.6466 2.6260 45537TIP3 OH246673 7.121 4.861 21.492 0.2832 0.0030 0.3631 45537TIP3 H146674 7.053 4.826 21.550 -0.3332 -1.2295 -1.0487 45537TIP3 H246675 7.172 4.919 21.548 -1.8039 0.8312 1.5225 45538TIP3 OH246676 2.367 10.623 0.740 0.1174 -0.1135 0.1337 45538TIP3 H146677 2.372 10.611 0.834 -1.5329 0.1225 0.2671 45538TIP3 H246678 2.440 10.571 0.705 -0.1057 -1.3465 1.4337 45539TIP3 OH246679 7.445 5.771 19.249 0.0460 -0.2776 -0.0244 45539TIP3 H146680 7.385 5.696 19.247 0.0539 -0.2622 -0.8359 45539TIP3 H246681 7.477 5.773 19.340 -0.4922 -0.8281 0.1841 45540TIP3 OH246682 0.167 9.803 18.699 0.3540 -0.0134 -0.0968 45540TIP3 H146683 0.071 9.805 18.703 0.3364 0.3223 -0.6072 45540TIP3 H246684 0.186 9.756 18.618 0.6273 -0.2120 0.0805 45541TIP3 OH246685 4.551 0.690 1.928 -0.0630 0.3019 0.2703 45541TIP3 H146686 4.535 0.783 1.915 -0.7179 0.2805 0.8179 45541TIP3 H246687 4.612 0.686 2.002 0.7152 0.3173 -0.3620 45542TIP3 OH246688 8.142 6.034 1.374 -0.0743 -0.5096 0.0952 45542TIP3 H146689 8.222 6.054 1.423 -0.4883 -1.2187 1.1043 45542TIP3 H246690 8.071 6.070 1.428 -0.4745 -0.3951 -0.4984 45543TIP3 OH246691 5.893 0.674 20.633 0.2513 -0.3033 -0.0201 45543TIP3 H146692 5.849 0.658 20.549 -0.8663 1.2423 0.2293 45543TIP3 H246693 5.920 0.766 20.628 -1.6388 0.4647 2.0642 45544TIP3 OH246694 8.661 11.187 3.430 -0.3266 -0.0784 0.2910 45544TIP3 H146695 8.591 11.122 3.432 -1.2672 0.9151 0.7870 45544TIP3 H246696 8.740 11.138 3.452 -0.4169 -1.7108 -2.5523 45545TIP3 OH246697 1.707 1.597 1.283 0.2379 -0.0615 0.3261 45545TIP3 H146698 1.710 1.600 1.187 -1.5734 0.3300 0.2548 45545TIP3 H246699 1.614 1.592 1.304 0.6218 -0.3710 2.0743 45546TIP3 OH246700 1.138 3.057 19.692 -0.7439 0.1513 -0.3144 45546TIP3 H146701 1.207 3.032 19.630 1.5154 2.1104 1.2570 45546TIP3 H246702 1.086 2.977 19.703 0.8588 -1.2276 -2.0333 45547TIP3 OH246703 7.281 2.242 12.229 -0.1032 -0.2626 -0.2573 45547TIP3 H146704 7.193 2.276 12.213 -0.6806 -2.8197 -3.4333 45547TIP3 H246705 7.339 2.309 12.193 -0.9730 -0.3013 -1.8351 45548TIP3 OH246706 10.094 7.804 22.362 0.0502 0.1433 0.1256 45548TIP3 H146707 10.132 7.888 22.336 -0.5778 0.0587 -1.1462 45548TIP3 H246708 10.160 7.764 22.418 0.2872 1.5486 0.8911 45549TIP3 OH246709 0.589 8.068 18.723 -0.2766 0.3795 0.1237 45549TIP3 H146710 0.622 7.987 18.763 0.0776 0.7166 0.5220 45549TIP3 H246711 0.494 8.060 18.731 -0.2103 0.9308 2.0878 45550TIP3 OH246712 3.408 4.344 2.288 -0.4161 -0.4494 0.1309 45550TIP3 H146713 3.328 4.316 2.244 -0.7728 0.9944 -0.2005 45550TIP3 H246714 3.381 4.363 2.378 -1.1066 2.5202 -0.5840 45551TIP3 OH246715 9.669 8.131 1.634 -0.0479 0.9226 0.1424 45551TIP3 H146716 9.747 8.076 1.638 -0.3667 0.2157 -1.9100 45551TIP3 H246717 9.666 8.176 1.718 1.8539 0.0042 0.7461 45552TIP3 OH246718 7.985 9.215 0.215 -0.1579 -0.6649 -0.1152 45552TIP3 H146719 8.046 9.198 0.143 -0.2796 -1.0660 -0.1253 45552TIP3 H246720 8.020 9.294 0.257 1.6641 -2.1125 1.2399 45553TIP3 OH246721 8.764 6.930 14.223 0.1553 -0.5811 -0.3684 45553TIP3 H146722 8.711 6.878 14.162 -0.7469 -1.1998 0.8856 45553TIP3 H246723 8.838 6.872 14.245 1.1257 0.0954 -1.7450 45554TIP3 OH246724 3.838 1.910 22.279 0.3207 0.3743 0.2630 45554TIP3 H146725 3.895 1.870 22.213 -0.2088 1.7663 -1.1225 45554TIP3 H246726 3.798 1.837 22.324 -0.7098 -0.7189 -2.2462 45555TIP3 OH246727 2.697 4.180 0.474 0.4519 -0.2239 -0.0126 45555TIP3 H146728 2.661 4.091 0.474 -0.8715 0.2799 -0.4272 45555TIP3 H246729 2.750 4.185 0.553 0.3402 -1.3015 0.1398 45556TIP3 OH246730 1.835 7.990 20.246 -0.3754 -0.0230 -0.2500 45556TIP3 H146731 1.878 7.912 20.210 1.2023 0.0818 1.3116 45556TIP3 H246732 1.862 7.992 20.338 -0.4150 2.3394 -0.2498 45557TIP3 OH246733 5.982 5.096 3.594 -0.4155 0.4976 0.3959 45557TIP3 H146734 6.053 5.127 3.650 1.0446 1.6739 -1.9323 45557TIP3 H246735 5.962 5.170 3.537 0.3328 -1.4688 -2.6632 45558TIP3 OH246736 1.775 4.688 21.360 0.4015 0.0648 -0.2797 45558TIP3 H146737 1.751 4.644 21.441 0.3048 2.2732 0.9627 45558TIP3 H246738 1.693 4.723 21.326 0.4870 -0.5915 -1.2051 45559TIP3 OH246739 1.870 5.402 20.233 -0.7775 -0.1299 0.2026 45559TIP3 H146740 1.779 5.421 20.207 -0.0668 0.9053 -1.7137 45559TIP3 H246741 1.901 5.484 20.272 -0.2433 0.0208 -0.5082 45560TIP3 OH246742 5.460 4.395 21.784 0.2742 0.0232 -0.2079 45560TIP3 H146743 5.516 4.452 21.838 0.3795 1.0201 -1.3114 45560TIP3 H246744 5.415 4.456 21.725 -2.4073 -0.6840 0.9638 45561TIP3 OH246745 11.435 9.667 21.423 0.4859 0.3268 -0.4263 45561TIP3 H146746 11.485 9.586 21.420 -0.4759 -0.3450 0.8793 45561TIP3 H246747 11.350 9.645 21.386 0.4991 0.9656 -0.8587 45562TIP3 OH246748 7.133 4.557 3.281 -0.0979 0.2865 -0.1029 45562TIP3 H146749 7.153 4.638 3.328 -1.4605 1.0151 -0.7181 45562TIP3 H246750 7.217 4.529 3.246 0.3545 1.6239 -0.1630 45563TIP3 OH246751 3.583 2.331 12.582 -0.3327 -0.3212 -0.3336 45563TIP3 H146752 3.501 2.330 12.631 0.3376 1.0030 0.8971 45563TIP3 H246753 3.624 2.415 12.605 0.8295 -0.4319 -1.8252 45564TIP3 OH246754 9.380 5.110 21.983 -0.1663 0.6945 -0.3658 45564TIP3 H146755 9.394 5.035 22.042 -2.2245 -0.4661 -1.2507 45564TIP3 H246756 9.355 5.181 22.041 0.4980 0.3456 0.3781 45565TIP3 OH246757 9.894 1.681 19.444 0.2549 0.2018 0.2801 45565TIP3 H146758 9.971 1.703 19.392 0.1568 -0.4740 -0.1694 45565TIP3 H246759 9.821 1.686 19.382 0.2046 -1.1189 0.2018 45566TIP3 OH246760 6.478 9.157 22.517 -0.1719 -0.2947 -0.3067 45566TIP3 H146761 6.545 9.222 22.540 -1.6719 0.3654 2.7829 45566TIP3 H246762 6.520 9.100 22.453 2.3604 1.7198 -0.5898 45567TIP3 OH246763 9.069 7.181 20.893 -0.1982 0.0519 -0.1402 45567TIP3 H146764 9.024 7.115 20.839 0.9487 1.3178 -2.8105 45567TIP3 H246765 9.032 7.264 20.864 0.8626 0.8241 0.6717 45568TIP3 OH246766 1.592 10.082 0.141 -0.5580 0.1291 0.0809 45568TIP3 H146767 1.687 10.073 0.146 -0.7822 -2.2856 1.7522 45568TIP3 H246768 1.576 10.128 0.059 2.0750 1.6318 0.3095 45569TIP3 OH246769 8.994 9.241 20.680 -0.1181 -0.1730 0.4494 45569TIP3 H146770 8.927 9.223 20.746 -1.0395 -3.1823 -1.1088 45569TIP3 H246771 9.076 9.212 20.719 -0.1897 0.6240 1.2200 45570TIP3 OH246772 5.721 10.010 2.876 -0.1951 -0.1854 0.2245 45570TIP3 H146773 5.676 9.993 2.793 2.9160 -0.8470 -1.4500 45570TIP3 H246774 5.766 10.093 2.863 -0.6423 0.3405 1.7697 45571TIP3 OH246775 8.948 5.463 19.141 0.1812 -0.5616 -0.2096 45571TIP3 H146776 8.982 5.391 19.088 0.0736 -0.9209 0.2025 45571TIP3 H246777 9.019 5.527 19.143 0.6934 -1.1331 0.3146 45572TIP3 OH246778 8.103 7.258 20.450 0.0361 -0.4664 -0.0475 45572TIP3 H146779 8.152 7.185 20.413 1.0160 0.0065 0.2769 45572TIP3 H246780 8.100 7.240 20.544 1.1624 0.3911 0.1765 45573TIP3 OH246781 8.444 10.824 1.580 0.7933 0.2508 0.2071 45573TIP3 H146782 8.462 10.735 1.550 1.7109 0.1981 0.8791 45573TIP3 H246783 8.434 10.816 1.675 2.5392 1.0774 0.5100 45574TIP3 OH246784 0.764 9.453 20.965 -0.4526 0.5824 -0.1302 45574TIP3 H146785 0.688 9.434 21.020 0.5656 1.1730 1.5591 45574TIP3 H246786 0.748 9.404 20.884 -2.7357 0.9119 0.0622 45575TIP3 OH246787 3.654 9.885 20.842 -0.2168 -0.1763 -0.0220 45575TIP3 H146788 3.572 9.859 20.885 0.2552 -0.7172 0.5614 45575TIP3 H246789 3.717 9.819 20.869 0.2011 -0.2764 -1.2202 45576TIP3 OH246790 7.028 3.848 1.099 0.6068 0.2112 -0.1564 45576TIP3 H146791 7.025 3.753 1.113 0.6915 0.1345 -0.6287 45576TIP3 H246792 7.093 3.880 1.162 -1.0595 0.2768 1.6387 45577TIP3 OH246793 10.248 7.647 1.586 -0.5830 -0.1244 -0.0479 45577TIP3 H146794 10.248 7.736 1.551 -1.6548 -0.1852 -0.2388 45577TIP3 H246795 10.171 7.644 1.643 -0.0390 -0.6629 0.6710 45578TIP3 OH246796 2.231 5.925 18.956 -0.2220 -0.4515 0.4660 45578TIP3 H146797 2.301 5.991 18.960 -0.4003 -0.2032 -0.2822 45578TIP3 H246798 2.169 5.961 18.893 -0.5223 -1.1587 0.3589 45579TIP3 OH246799 9.061 5.936 21.217 0.1491 0.9721 -0.2148 45579TIP3 H146800 9.007 6.010 21.242 -0.5930 0.0578 0.9710 45579TIP3 H246801 9.073 5.946 21.122 -1.1532 1.7992 -0.3077 45580TIP3 OH246802 7.774 1.265 1.458 -0.2381 -0.8907 0.2210 45580TIP3 H146803 7.787 1.327 1.529 -0.4948 -1.3375 0.6693 45580TIP3 H246804 7.683 1.277 1.431 0.8633 2.1651 -2.8505 45581TIP3 OH246805 7.670 6.346 3.090 0.0830 0.0701 -0.2135 45581TIP3 H146806 7.680 6.439 3.070 1.6066 -0.2407 -1.0676 45581TIP3 H246807 7.718 6.334 3.172 -1.1578 0.2353 0.5685 45582TIP3 OH246808 2.049 5.712 21.653 -0.0257 0.3151 0.4425 45582TIP3 H146809 2.072 5.754 21.736 0.0558 -1.6724 1.4920 45582TIP3 H246810 2.038 5.620 21.675 -0.9604 -0.1224 -1.5952 45583TIP3 OH246811 8.511 11.195 1.794 -0.8083 -0.5284 -0.3785 45583TIP3 H146812 8.448 11.217 1.863 -0.3905 -0.3998 -0.0342 45583TIP3 H246813 8.562 11.123 1.832 0.0687 0.1954 -0.1660 45584TIP3 OH246814 6.704 6.960 0.693 0.7913 0.0882 -0.2317 45584TIP3 H146815 6.728 6.898 0.761 1.9577 1.2174 0.4401 45584TIP3 H246816 6.634 7.013 0.731 0.9886 0.2910 -0.1459 45585TIP3 OH246817 5.347 4.469 19.846 -0.4385 0.0077 0.4233 45585TIP3 H146818 5.408 4.485 19.774 1.0337 -0.8980 1.4206 45585TIP3 H246819 5.315 4.380 19.832 -2.2753 0.7779 -0.5823 45586TIP3 OH246820 9.494 1.542 0.646 -0.4427 0.3200 -0.3014 45586TIP3 H146821 9.561 1.571 0.708 -1.2145 0.7501 0.3521 45586TIP3 H246822 9.542 1.528 0.564 0.8528 -1.5782 0.6917 45587TIP3 OH246823 9.026 4.814 22.534 0.1833 0.0994 -0.4790 45587TIP3 H146824 9.006 4.907 22.525 -1.5515 -0.3760 -2.1733 45587TIP3 H246825 9.004 4.777 22.448 -1.3500 -2.2401 0.8402 45588TIP3 OH246826 6.797 10.246 0.450 0.0302 0.2962 -0.2633 45588TIP3 H146827 6.777 10.190 0.375 2.6751 1.8968 -2.3164 45588TIP3 H246828 6.846 10.319 0.414 -2.5666 3.6925 2.3739 45589TIP3 OH246829 2.164 3.733 3.050 0.4371 -0.1127 -0.0542 45589TIP3 H146830 2.238 3.746 2.990 -0.2159 0.8598 -0.6794 45589TIP3 H246831 2.128 3.821 3.063 -1.8296 -0.7512 -1.3716 45590TIP3 OH246832 6.863 9.125 18.712 0.0738 0.0408 -0.0301 45590TIP3 H146833 6.882 9.210 18.674 -0.0073 0.0323 -0.0881 45590TIP3 H246834 6.769 9.111 18.697 0.4468 -0.8937 -1.6976 45591TIP3 OH246835 11.218 7.911 0.855 -0.0167 -0.2394 -0.1639 45591TIP3 H146836 11.221 7.876 0.766 1.9313 0.5913 -0.4720 45591TIP3 H246837 11.241 8.003 0.846 -0.7234 0.0945 1.1230 45592TIP3 OH246838 1.339 1.609 0.476 0.0999 0.3133 -0.6039 45592TIP3 H146839 1.260 1.656 0.503 0.8516 0.8332 0.8169 45592TIP3 H246840 1.409 1.674 0.484 1.1156 -0.8814 1.0585 45593TIP3 OH246841 0.682 6.382 1.583 -0.3566 -0.2745 0.2569 45593TIP3 H146842 0.693 6.288 1.587 1.4658 -0.1703 -1.1006 45593TIP3 H246843 0.591 6.394 1.555 -0.3893 -1.6512 -0.3135 45594TIP3 OH246844 2.908 4.423 22.474 0.2436 -0.0494 -1.1873 45594TIP3 H146845 2.917 4.494 22.410 -3.0214 0.6256 -1.0809 45594TIP3 H246846 2.820 4.389 22.458 0.3583 -1.6433 1.2086 45595TIP3 OH246847 11.122 7.265 21.558 0.2203 -0.2056 0.3761 45595TIP3 H146848 11.093 7.351 21.525 -1.8947 -0.8373 0.4806 45595TIP3 H246849 11.088 7.202 21.494 1.2488 -1.0333 0.6175 45596TIP3 OH246850 4.248 9.011 3.633 -0.1465 -0.3624 -0.0061 45596TIP3 H146851 4.189 9.083 3.609 0.3234 0.3465 0.9465 45596TIP3 H246852 4.336 9.045 3.617 0.0725 -0.8292 0.1783 45597TIP3 OH246853 3.618 4.009 0.068 -0.2244 -0.2618 -0.5013 45597TIP3 H146854 3.693 4.041 0.119 0.0566 -0.1168 -1.0073 45597TIP3 H246855 3.560 4.084 0.062 -1.1976 -0.8080 1.2999 45598TIP3 OH246856 9.395 8.517 2.933 0.0298 0.3789 -0.6698 45598TIP3 H146857 9.389 8.425 2.959 -1.1797 0.7066 0.2795 45598TIP3 H246858 9.486 8.528 2.905 0.4413 -0.8713 0.1092 45599TIP3 OH246859 10.231 7.926 3.223 0.3448 0.3228 -0.6773 45599TIP3 H146860 10.292 7.911 3.295 -1.5643 0.0545 0.9796 45599TIP3 H246861 10.224 7.842 3.178 -0.5905 -0.3590 0.6493 45600TIP3 OH246862 5.211 5.866 19.626 -0.0999 0.1464 0.0970 45600TIP3 H146863 5.221 5.771 19.639 1.3528 0.1742 -0.6042 45600TIP3 H246864 5.288 5.904 19.668 -0.0875 0.9287 -0.6165 45601TIP3 OH246865 1.144 8.445 0.764 -0.4308 0.6941 -0.2270 45601TIP3 H146866 1.080 8.377 0.742 0.5284 -0.6218 0.8041 45601TIP3 H246867 1.095 8.527 0.761 -1.5899 -0.0071 -1.7126 45602TIP3 OH246868 10.496 10.079 0.285 -0.4969 0.3102 -0.4508 45602TIP3 H146869 10.487 9.984 0.277 -0.0532 0.2876 -0.7192 45602TIP3 H246870 10.534 10.093 0.372 0.9695 0.1314 -1.0352 45603TIP3 OH246871 5.544 7.881 20.987 0.0546 0.5887 -0.0057 45603TIP3 H146872 5.463 7.926 20.961 -0.7271 -1.4279 -1.2767 45603TIP3 H246873 5.574 7.837 20.908 0.7297 -1.1594 1.1537 45604TIP3 OH246874 7.857 6.128 2.342 -0.0464 0.5980 0.3307 45604TIP3 H146875 7.832 6.214 2.377 -1.5624 0.6122 -0.6789 45604TIP3 H246876 7.922 6.148 2.275 0.0904 0.8960 0.5460 45605TIP3 OH246877 9.365 6.720 22.228 -0.0642 0.3012 0.1545 45605TIP3 H146878 9.288 6.774 22.212 -0.0484 1.2881 2.9734 45605TIP3 H246879 9.336 6.631 22.207 -1.5418 0.8183 -0.1008 45606TIP3 OH246880 4.799 1.189 21.292 -0.0631 -0.2367 -0.4312 45606TIP3 H146881 4.872 1.166 21.349 -1.0447 -1.2193 0.4718 45606TIP3 H246882 4.812 1.282 21.274 0.7406 -0.0944 0.7257 45607TIP3 OH246883 3.197 2.280 22.227 -0.3299 -0.3293 0.4347 45607TIP3 H146884 3.181 2.227 22.149 -1.2304 -1.1029 1.1146 45607TIP3 H246885 3.184 2.220 22.300 -1.6060 0.8715 1.2454 45608TIP3 OH246886 9.935 6.093 0.033 0.5589 0.6956 -0.3559 45608TIP3 H146887 9.925 6.159 0.101 1.7123 0.3336 0.1775 45608TIP3 H246888 10.027 6.068 0.036 0.5003 0.2295 -1.6411 45609TIP3 OH246889 5.131 10.354 20.757 0.0855 0.2943 -0.5847 45609TIP3 H146890 5.163 10.279 20.807 -1.0466 0.7472 0.8984 45609TIP3 H246891 5.105 10.318 20.672 -0.2591 -0.9554 0.0248 45610TIP3 OH246892 5.872 2.945 2.151 -0.0354 -0.1143 -0.1226 45610TIP3 H146893 5.954 2.993 2.153 -0.9176 1.4421 1.6316 45610TIP3 H246894 5.893 2.859 2.188 1.1810 -0.5085 -1.6200 45611TIP3 OH246895 5.910 7.145 20.144 0.7275 0.1628 0.1491 45611TIP3 H146896 5.977 7.121 20.080 -0.1221 -0.7879 -0.4088 45611TIP3 H246897 5.833 7.094 20.119 -0.0969 0.9454 1.0084 45612TIP3 OH246898 11.483 9.178 20.963 -0.5180 0.4976 -0.2434 45612TIP3 H146899 11.536 9.246 21.004 -1.4022 2.1734 -1.6996 45612TIP3 H246900 11.470 9.209 20.873 -1.6648 -1.1915 -0.7143 45613TIP3 OH246901 6.858 7.319 1.428 -0.0761 0.0016 0.1035 45613TIP3 H146902 6.821 7.258 1.364 0.5619 0.1533 -0.4179 45613TIP3 H246903 6.947 7.287 1.444 -0.0749 0.2254 0.5833 45614TIP3 OH246904 0.184 0.761 0.301 0.1673 0.1211 -0.3290 45614TIP3 H146905 0.162 0.685 0.248 -1.3213 0.3535 -0.0688 45614TIP3 H246906 0.188 0.833 0.238 -0.9989 0.2867 -0.2301 45615TIP3 OH246907 7.010 6.312 2.784 0.1608 -0.1833 0.0226 45615TIP3 H146908 6.990 6.305 2.877 -1.2751 0.6718 -0.1853 45615TIP3 H246909 7.105 6.311 2.779 0.2468 -1.0525 1.4196 45616TIP3 OH246910 8.369 0.133 0.121 -0.0815 -0.3596 -0.2444 45616TIP3 H146911 8.360 0.106 0.030 -0.3838 -2.2663 0.3008 45616TIP3 H246912 8.445 0.084 0.154 -2.3148 -2.9814 1.5452 45617TIP3 OH246913 2.362 6.615 1.746 -0.7489 0.0832 0.0297 45617TIP3 H146914 2.380 6.696 1.793 -1.6492 0.3504 -0.0860 45617TIP3 H246915 2.350 6.641 1.655 -0.2627 -0.2850 -0.1488 45618TIP3 OH246916 9.332 4.636 1.174 0.0404 0.0393 -0.0688 45618TIP3 H146917 9.425 4.622 1.191 0.8171 3.2006 -1.1002 45618TIP3 H246918 9.321 4.614 1.081 -0.4511 -0.9454 0.2006 45619TIP3 OH246919 0.127 8.347 1.618 -0.5995 -0.0024 -0.3721 45619TIP3 H146920 0.086 8.334 1.533 -0.7115 -0.2328 -0.2842 45619TIP3 H246921 0.102 8.269 1.669 0.5177 -0.5006 -0.5511 45620TIP3 OH246922 8.305 9.934 1.363 0.0832 0.4835 -0.0739 45620TIP3 H146923 8.228 9.901 1.316 0.9001 -0.0134 -1.0919 45620TIP3 H246924 8.291 9.906 1.454 -0.2564 -0.8703 -0.5129 45621TIP3 OH246925 5.656 5.605 4.690 -0.2294 0.3761 0.4324 45621TIP3 H146926 5.715 5.533 4.667 0.8957 0.7561 1.9422 45621TIP3 H246927 5.607 5.622 4.609 2.2127 0.4929 -1.1384 45622TIP3 OH246928 1.417 4.079 1.082 -0.0624 0.6752 -0.0280 45622TIP3 H146929 1.501 4.045 1.114 -0.3160 -0.3850 -0.4455 45622TIP3 H246930 1.351 4.032 1.132 -0.4365 -0.0546 -1.1869 45623TIP3 OH246931 10.940 8.505 19.419 -0.8834 -0.4123 -0.3007 45623TIP3 H146932 10.941 8.416 19.382 0.0414 -0.6981 0.3572 45623TIP3 H246933 10.975 8.494 19.507 0.6444 0.8107 -0.7076 45624TIP3 OH246934 6.584 11.028 20.564 0.4357 0.4680 0.4566 45624TIP3 H146935 6.493 11.023 20.594 0.6235 0.7914 1.0944 45624TIP3 H246936 6.577 11.049 20.471 -0.1829 -1.9467 -0.1135 45625TIP3 OH246937 9.355 1.893 21.960 0.3769 -0.3892 0.1656 45625TIP3 H146938 9.364 1.945 22.040 -0.0711 -0.5317 0.3084 45625TIP3 H246939 9.264 1.864 21.960 0.7453 -1.5858 0.3273 45626TIP3 OH246940 8.238 2.090 20.432 -0.1797 -0.9307 0.1328 45626TIP3 H146941 8.218 2.062 20.522 0.3417 -1.2877 0.1405 45626TIP3 H246942 8.308 2.032 20.404 0.9307 0.3595 0.1468 45627TIP3 OH246943 4.116 5.414 21.266 -0.2967 -0.1852 0.0686 45627TIP3 H146944 4.205 5.386 21.290 0.6058 -0.3697 -3.0436 45627TIP3 H246945 4.059 5.367 21.326 1.6589 -0.8943 1.4816 45628TIP3 OH246946 11.264 11.014 1.937 0.5517 0.6326 0.2178 45628TIP3 H146947 11.255 11.095 1.988 -0.8127 -0.6653 2.1907 45628TIP3 H246948 11.351 10.981 1.960 0.1304 0.2981 1.4009 45629TIP3 OH246949 6.745 8.482 2.916 -0.5280 -0.5781 -0.6391 45629TIP3 H146950 6.813 8.477 2.849 -0.9303 -3.2748 -0.9679 45629TIP3 H246951 6.756 8.568 2.955 1.2389 0.1679 -2.5734 45630TIP3 OH246952 7.727 2.860 22.398 -0.1339 0.2301 0.2760 45630TIP3 H146953 7.728 2.778 22.447 2.6803 1.2379 2.1793 45630TIP3 H246954 7.651 2.908 22.433 -0.2322 -0.4924 1.0788 45631TIP3 OH246955 2.168 1.312 21.128 0.3380 -0.4941 0.5625 45631TIP3 H146956 2.127 1.297 21.043 -0.1847 1.0633 0.5153 45631TIP3 H246957 2.146 1.234 21.180 -1.4524 -0.3498 0.0641 45632TIP3 OH246958 5.408 2.184 0.180 -0.1352 0.0118 0.3844 45632TIP3 H146959 5.392 2.272 0.212 0.4150 0.4186 -0.4310 45632TIP3 H246960 5.503 2.177 0.173 -0.2184 0.0030 -1.2709 45633TIP3 OH246961 0.555 1.018 2.237 -0.2561 0.0692 -0.2580 45633TIP3 H146962 0.562 0.923 2.243 1.6520 0.0668 -1.5748 45633TIP3 H246963 0.646 1.048 2.229 -0.7439 2.0913 0.9982 45634TIP3 OH246964 1.619 5.877 19.306 -0.2988 -0.5266 -0.4978 45634TIP3 H146965 1.690 5.829 19.263 -0.4441 -0.5399 -0.7243 45634TIP3 H246966 1.567 5.913 19.234 -1.7120 -2.2208 -0.3993 45635TIP3 OH246967 11.142 5.179 0.565 -0.5993 0.5226 0.7877 45635TIP3 H146968 11.191 5.133 0.632 -0.2404 0.5659 0.5586 45635TIP3 H246969 11.111 5.110 0.506 1.5615 0.6839 -0.6375 45636TIP3 OH246970 1.736 1.845 21.577 -0.4357 -0.5227 0.1023 45636TIP3 H146971 1.712 1.781 21.509 1.9466 -2.9154 1.3216 45636TIP3 H246972 1.828 1.866 21.557 -0.9682 2.1269 0.1375 45637TIP3 OH246973 9.193 6.581 20.800 -0.2117 0.0565 -0.1407 45637TIP3 H146974 9.256 6.511 20.819 -3.1179 -2.6726 0.3864 45637TIP3 H246975 9.183 6.580 20.705 0.0128 0.0065 -0.1625 45638TIP3 OH246976 3.451 5.698 1.993 0.7039 0.4953 -0.1504 45638TIP3 H146977 3.455 5.728 1.902 0.9369 -0.0776 -0.3306 45638TIP3 H246978 3.476 5.606 1.989 -0.8950 0.0095 0.2842 45639TIP3 OH246979 11.384 0.785 3.508 -0.0682 0.5489 0.5485 45639TIP3 H146980 11.467 0.757 3.469 0.2284 -0.7910 2.0576 45639TIP3 H246981 11.321 0.718 3.482 -0.3650 0.8002 0.6063 45640TIP3 OH246982 0.649 2.708 3.639 -0.1089 1.2279 0.0536 45640TIP3 H146983 0.627 2.617 3.656 2.2959 0.9582 2.4296 45640TIP3 H246984 0.566 2.750 3.618 -1.3162 -1.4048 -0.8242 45641TIP3 OH246985 4.236 2.990 1.954 0.0820 -0.2589 0.0965 45641TIP3 H146986 4.268 2.983 2.044 2.0479 1.4755 -0.4006 45641TIP3 H246987 4.200 3.079 1.948 -1.3815 -0.8579 -0.4684 45642TIP3 OH246988 1.044 0.123 21.735 -0.5761 0.1832 0.4417 45642TIP3 H146989 1.014 0.069 21.661 0.2916 -0.0014 0.2158 45642TIP3 H246990 1.139 0.108 21.738 -0.0829 2.6871 -0.4372 45643TIP3 OH246991 1.136 5.766 0.301 -0.3290 -0.5143 -0.0028 45643TIP3 H146992 1.204 5.746 0.237 -0.5261 -0.3016 -0.2789 45643TIP3 H246993 1.150 5.858 0.323 -0.6212 -0.4280 -0.1737 45644TIP3 OH246994 11.385 1.912 20.585 0.1288 -0.1223 0.1261 45644TIP3 H146995 11.443 1.850 20.540 2.4628 1.2915 1.0468 45644TIP3 H246996 11.414 1.998 20.557 -2.1577 0.6761 -0.0483 45645TIP3 OH246997 4.965 8.073 21.525 0.5436 0.1539 0.1286 45645TIP3 H146998 4.959 8.010 21.597 0.6125 0.1222 0.1059 45645TIP3 H246999 4.945 8.022 21.446 1.1438 0.0415 0.0466 45646TIP3 OH247000 7.867 6.418 2.421 -0.3517 -0.0649 -0.7980 45646TIP3 H147001 7.884 6.458 2.335 -3.1049 3.4231 0.0009 45646TIP3 H247002 7.948 6.432 2.470 0.2955 0.5461 -1.9862 45647TIP3 OH247003 8.865 1.369 2.619 0.7038 0.4672 -0.0146 45647TIP3 H147004 8.770 1.376 2.613 0.5054 -1.2904 0.3436 45647TIP3 H247005 8.880 1.335 2.708 1.6215 0.2258 -0.2554 45648TIP3 OH247006 8.153 8.785 19.954 -0.5112 -0.0158 0.7420 45648TIP3 H147007 8.111 8.734 19.885 -1.5329 0.8260 0.7201 45648TIP3 H247008 8.243 8.795 19.925 -0.3588 -1.5262 0.5956 45649TIP3 OH247009 4.867 5.040 21.604 -0.6525 0.0904 0.1639 45649TIP3 H147010 4.810 5.042 21.681 2.9640 1.5625 3.0888 45649TIP3 H247011 4.935 4.976 21.626 1.8232 2.2810 -0.6536 45650TIP3 OH247012 1.396 8.294 20.385 -0.3970 -0.6303 -0.3769 45650TIP3 H147013 1.490 8.308 20.400 -0.8243 0.7180 1.5116 45650TIP3 H247014 1.373 8.219 20.440 -0.6950 0.0248 0.4135 45651TIP3 OH247015 5.299 2.241 22.412 -0.1027 -0.1853 -0.2704 45651TIP3 H147016 5.231 2.175 22.402 -0.7716 0.6430 -1.4719 45651TIP3 H247017 5.315 2.245 22.506 -0.2370 -1.8358 -0.1465 45652TIP3 OH247018 5.406 11.390 19.869 -0.4289 -0.1694 0.7215 45652TIP3 H147019 5.431 11.469 19.917 0.5905 0.8372 -1.3378 45652TIP3 H247020 5.319 11.410 19.833 -1.1183 -0.8572 1.9551 45653TIP3 OH247021 8.931 5.788 2.252 0.0424 0.0599 -0.0966 45653TIP3 H147022 8.917 5.882 2.258 -1.2165 -0.1355 0.5290 45653TIP3 H247023 8.868 5.758 2.186 -2.2512 -0.7617 2.2580 45654TIP3 OH247024 7.159 7.947 22.068 -0.2702 0.1027 -0.3174 45654TIP3 H147025 7.227 7.957 22.001 0.1629 0.1816 0.1323 45654TIP3 H247026 7.165 7.855 22.094 0.6402 0.4471 0.7469 45655TIP3 OH247027 2.610 9.627 21.881 0.5949 0.1979 0.4277 45655TIP3 H147028 2.615 9.695 21.814 -0.2541 0.4502 0.6163 45655TIP3 H247029 2.648 9.549 21.839 1.9919 0.8866 0.3648 45656TIP3 OH247030 0.421 10.760 20.680 0.1050 -0.0695 0.0413 45656TIP3 H147031 0.496 10.701 20.692 -0.3027 -1.2062 -2.2999 45656TIP3 H247032 0.459 10.847 20.678 0.8527 -0.2430 2.6331 45657TIP3 OH247033 8.352 8.689 20.834 -0.2792 0.2080 0.2778 45657TIP3 H147034 8.445 8.687 20.856 -0.1897 0.1622 -0.0932 45657TIP3 H247035 8.311 8.733 20.908 0.0441 0.2657 0.4243 45658TIP3 OH247036 7.007 2.798 0.977 -0.4769 0.1430 -0.1518 45658TIP3 H147037 6.996 2.861 1.047 -0.3846 1.0005 -0.8961 45658TIP3 H247038 7.085 2.748 1.001 0.6916 1.6870 -0.5622 45659TIP3 OH247039 6.271 4.717 2.841 0.3663 0.2723 -0.3003 45659TIP3 H147040 6.342 4.723 2.905 -0.0100 -2.8368 0.5656 45659TIP3 H247041 6.312 4.742 2.758 1.5951 1.6927 0.6864 45660TIP3 OH247042 7.450 7.859 19.645 -0.1459 0.2404 -0.1696 45660TIP3 H147043 7.449 7.932 19.708 -0.7450 -0.3112 0.4747 45660TIP3 H247044 7.359 7.851 19.616 -0.3305 -0.9799 0.6505 45661TIP3 OH247045 8.529 5.695 20.289 -0.0736 0.0117 0.3694 45661TIP3 H147046 8.624 5.685 20.287 0.5832 3.8132 2.2628 45661TIP3 H247047 8.504 5.695 20.196 2.2870 1.7811 -0.3847 45662TIP3 OH247048 0.102 9.782 1.661 -0.1192 -0.4848 0.6009 45662TIP3 H147049 0.056 9.812 1.740 -1.0596 0.8263 -0.4016 45662TIP3 H247050 0.192 9.812 1.673 -0.2238 -0.4191 1.2370 45663TIP3 OH247051 1.959 0.309 21.146 0.7708 -0.2694 -0.3040 45663TIP3 H147052 1.950 0.306 21.241 0.6672 0.2003 -0.2960 45663TIP3 H247053 1.886 0.257 21.113 -0.0448 0.7535 -0.1571 45664TIP3 OH247054 3.949 0.570 1.157 -0.2221 -0.4406 0.7133 45664TIP3 H147055 3.982 0.553 1.069 -1.4767 0.6135 -0.0126 45664TIP3 H247056 4.023 0.608 1.204 0.4680 -1.0345 0.1289 45665TIP3 OH247057 2.945 7.404 21.597 0.4192 -0.0899 -0.0779 45665TIP3 H147058 2.945 7.498 21.614 -0.0223 -0.1637 0.3556 45665TIP3 H247059 2.939 7.397 21.501 2.1409 0.3229 -0.2383 45666TIP3 OH247060 6.248 7.985 20.761 -1.0221 -0.2618 0.5112 45666TIP3 H147061 6.195 8.059 20.731 -0.6610 0.3742 1.3780 45666TIP3 H247062 6.184 7.925 20.800 -1.4345 -0.8919 -1.0675 45667TIP3 OH247063 8.965 6.121 0.435 0.0987 0.3004 -0.6687 45667TIP3 H147064 9.016 6.046 0.464 1.1375 0.9868 -0.7010 45667TIP3 H247065 8.986 6.130 0.342 -2.2290 -1.1001 -1.4206 45668TIP3 OH247066 0.685 8.609 2.695 0.0833 0.4648 -0.2409 45668TIP3 H147067 0.712 8.691 2.653 2.0083 0.7168 1.3284 45668TIP3 H247068 0.726 8.612 2.781 2.0215 -3.0279 -0.8564 45669TIP3 OH247069 1.116 10.628 1.462 0.2165 0.3505 0.7899 45669TIP3 H147070 1.145 10.718 1.475 -0.5668 0.6742 0.3207 45669TIP3 H247071 1.119 10.615 1.367 0.0607 -0.0253 0.8345 45670TIP3 OH247072 10.618 2.716 3.897 0.4488 -0.7858 -0.5343 45670TIP3 H147073 10.684 2.707 3.965 0.8274 -1.9934 -1.0349 45670TIP3 H247074 10.581 2.628 3.887 -0.6518 -0.3158 -0.8544 45671TIP3 OH247075 1.548 4.193 0.758 0.1951 -0.2212 -0.0376 45671TIP3 H147076 1.559 4.274 0.808 -0.6927 1.1910 -1.9863 45671TIP3 H247077 1.469 4.153 0.793 0.3326 0.0444 0.5820 45672TIP3 OH247078 9.366 11.374 1.921 0.5331 -0.2061 -0.3696 45672TIP3 H147079 9.338 11.399 1.833 -0.1079 -0.6404 -0.3038 45672TIP3 H247080 9.299 11.310 1.949 1.1127 -0.5879 0.1593 45673TIP3 OH247081 5.527 11.324 0.882 0.2481 -0.1705 0.2339 45673TIP3 H147082 5.619 11.347 0.894 0.4477 0.6202 -2.2323 45673TIP3 H247083 5.529 11.240 0.836 -0.2968 -0.4636 0.7356 45674TIP3 OH247084 4.982 8.058 0.429 0.3749 0.6491 0.0962 45674TIP3 H147085 4.927 8.055 0.507 -0.6028 0.7152 -0.5741 45674TIP3 H247086 5.060 8.008 0.453 -0.2798 -0.0578 0.8276 45675TIP3 OH247087 11.094 7.766 0.055 -0.0960 0.1477 -0.3745 45675TIP3 H147088 11.047 7.845 0.030 0.9056 1.6081 1.9939 45675TIP3 H247089 11.186 7.787 0.043 0.2236 -0.3232 1.0481 45676TIP3 OH247090 0.861 5.657 1.770 -0.3596 -0.3477 0.9868 45676TIP3 H147091 0.894 5.745 1.788 -1.4303 0.1893 0.4208 45676TIP3 H247092 0.776 5.654 1.813 -1.1179 -0.4777 -0.4577 45677TIP3 OH247093 9.333 4.087 0.816 0.3135 -0.0749 0.5088 45677TIP3 H147094 9.315 4.057 0.905 -1.7892 -2.0193 -0.4914 45677TIP3 H247095 9.378 4.013 0.775 -0.6419 -0.0571 -0.6178 45678TIP3 OH247096 4.775 4.128 19.599 0.2574 0.1714 0.0499 45678TIP3 H147097 4.795 4.039 19.567 -3.2314 -0.2327 -1.4614 45678TIP3 H247098 4.819 4.186 19.537 0.7534 -0.5159 -0.2587 45679TIP3 OH247099 10.515 2.367 19.997 0.0430 0.5146 -0.1843 45679TIP3 H147100 10.455 2.353 20.070 -0.2583 1.1455 -0.3052 45679TIP3 H247101 10.458 2.377 19.921 0.3536 -0.1022 -0.5091 45680TIP3 OH247102 4.211 4.490 22.516 -0.2979 0.3277 0.1782 45680TIP3 H147103 4.155 4.415 22.498 -0.1765 0.3810 -0.4245 45680TIP3 H247104 4.184 4.557 22.454 0.2196 0.4621 0.0922 45681TIP3 OH247105 8.857 2.067 18.769 0.5564 -0.5241 -0.0703 45681TIP3 H147106 8.835 2.126 18.697 -0.4694 -0.9793 -0.1528 45681TIP3 H247107 8.772 2.045 18.808 0.8495 -2.4097 -0.4247 45682TIP3 OH247108 0.877 3.792 19.781 -0.0226 0.2439 -0.0787 45682TIP3 H147109 0.893 3.885 19.794 0.4213 0.1192 0.2761 45682TIP3 H247110 0.959 3.758 19.744 0.2947 -0.2511 1.0349 45683TIP3 OH247111 0.894 2.242 17.894 0.0623 -0.5818 -0.6265 45683TIP3 H147112 0.862 2.314 17.840 -0.0658 1.6383 2.1692 45683TIP3 H247113 0.824 2.176 17.890 -1.5275 1.0065 -0.5040 45684TIP3 OH247114 6.350 6.093 4.391 0.7978 0.1746 -0.0619 45684TIP3 H147115 6.437 6.091 4.430 0.2807 1.2756 1.2534 45684TIP3 H247116 6.293 6.125 4.461 -0.7311 -0.8159 -0.7908 45685TIP3 OH247117 1.393 2.556 1.942 -0.0077 -0.4652 -0.2354 45685TIP3 H147118 1.355 2.475 1.978 -0.6178 -0.7811 -1.5324 45685TIP3 H247119 1.468 2.575 1.999 -0.7286 -1.1225 0.9785 45686TIP3 OH247120 1.411 8.294 0.754 0.2694 -0.0181 0.3813 45686TIP3 H147121 1.332 8.315 0.805 -0.8325 1.6123 -1.8223 45686TIP3 H247122 1.395 8.333 0.668 3.4762 0.2883 -0.1927 45687TIP3 OH247123 6.363 6.092 20.646 0.2225 -0.0789 0.4507 45687TIP3 H147124 6.443 6.142 20.660 -1.1454 2.4848 -0.2579 45687TIP3 H247125 6.345 6.051 20.731 1.0428 1.2147 1.2748 45688TIP3 OH247126 3.014 3.558 3.714 -0.4657 -0.0318 -0.0811 45688TIP3 H147127 3.070 3.486 3.684 -0.6207 0.0399 -0.5542 45688TIP3 H247128 3.032 3.629 3.652 0.5207 0.7197 1.0345 45689TIP3 OH247129 8.418 6.586 1.472 0.2414 0.1507 -0.4079 45689TIP3 H147130 8.445 6.631 1.392 -0.1139 1.2994 0.1093 45689TIP3 H247131 8.431 6.493 1.452 0.6313 0.4478 -1.6198 45690TIP3 OH247132 9.042 4.610 2.208 0.0519 0.4462 -0.2230 45690TIP3 H147133 8.997 4.566 2.280 -2.1327 0.3720 -1.5656 45690TIP3 H247134 9.135 4.601 2.229 -0.4983 0.5892 2.6539 45691TIP3 OH247135 9.031 6.188 19.973 -0.0682 0.5469 0.5073 45691TIP3 H147136 9.073 6.202 19.888 -1.8582 -3.0152 -1.1726 45691TIP3 H247137 9.102 6.201 20.037 2.8539 -1.9185 -1.9112 45692TIP3 OH247138 6.226 0.901 3.361 -0.2489 -0.1884 0.0447 45692TIP3 H147139 6.266 0.880 3.446 -2.1448 -0.8269 0.8442 45692TIP3 H247140 6.298 0.898 3.299 1.3651 1.1496 1.7508 45693TIP3 OH247141 9.439 10.422 3.401 0.2887 -0.0656 -0.1777 45693TIP3 H147142 9.388 10.386 3.474 -0.0851 -1.8258 -1.2589 45693TIP3 H247143 9.375 10.471 3.350 0.0320 -0.7658 -0.5494 45694TIP3 OH247144 2.276 10.297 0.920 -0.3130 -0.5030 -0.1986 45694TIP3 H147145 2.242 10.361 0.856 -0.3630 -1.8646 -1.5985 45694TIP3 H247146 2.268 10.213 0.875 1.2755 -1.3191 0.9682 45695TIP3 OH247147 10.496 6.969 2.466 0.2984 0.3845 0.0810 45695TIP3 H147148 10.429 6.900 2.469 -0.2951 0.9364 -0.3892 45695TIP3 H247149 10.454 7.042 2.421 0.5092 1.4978 1.6015 45696TIP3 OH247150 0.908 3.014 21.936 0.1092 -0.1932 -0.1587 45696TIP3 H147151 0.909 2.942 21.872 -0.2845 -1.0283 0.7359 45696TIP3 H247152 0.998 3.046 21.937 0.3560 -0.8482 -0.4032 45697TIP3 OH247153 9.647 10.959 21.803 0.0347 0.6241 0.0845 45697TIP3 H147154 9.728 10.907 21.800 -0.5811 -0.3349 -0.8214 45697TIP3 H247155 9.637 10.982 21.895 1.1200 0.3975 0.2762 45698TIP3 OH247156 11.226 4.295 20.605 -0.2502 -0.2155 0.2331 45698TIP3 H147157 11.317 4.269 20.592 0.2740 1.4378 0.4211 45698TIP3 H247158 11.194 4.317 20.518 -0.8424 -1.8300 0.0042 45699TIP3 OH247159 2.761 3.356 3.985 -0.1964 0.3320 0.2914 45699TIP3 H147160 2.688 3.308 4.024 -0.9098 -0.8782 -2.2655 45699TIP3 H247161 2.811 3.288 3.938 -0.3798 1.8171 -2.2213 45700TIP3 OH247162 3.284 7.934 20.109 0.0600 -0.5110 0.2305 45700TIP3 H147163 3.227 7.957 20.183 -1.6767 -1.5329 -0.7060 45700TIP3 H247164 3.304 7.842 20.123 1.0741 -0.2888 0.2681 45701TIP3 OH247165 5.296 4.333 18.788 -0.4619 0.2624 -0.6605 45701TIP3 H147166 5.225 4.344 18.725 -0.4487 0.0197 -0.7165 45701TIP3 H247167 5.278 4.249 18.830 -0.3977 0.3622 -0.4338 45702TIP3 OH247168 3.028 10.292 3.831 0.7085 -0.3688 0.5491 45702TIP3 H147169 2.979 10.340 3.898 1.0878 -1.2468 1.4933 45702TIP3 H247170 2.960 10.257 3.773 0.3056 -0.3093 0.9715 45703TIP3 OH247171 4.785 7.147 22.463 -0.0489 -0.5684 0.2042 45703TIP3 H147172 4.863 7.091 22.463 1.3586 1.3106 -0.4162 45703TIP3 H247173 4.736 7.119 22.386 1.6219 0.2881 -1.2291 45704TIP3 OH247174 2.320 1.194 20.588 -0.0534 -0.4273 0.1254 45704TIP3 H147175 2.309 1.109 20.631 0.0408 -0.3369 0.3310 45704TIP3 H247176 2.415 1.208 20.588 -0.1460 1.6910 4.1367 45705TIP3 OH247177 9.098 2.567 1.943 -0.3799 0.8141 -0.4069 45705TIP3 H147178 9.094 2.659 1.969 1.4166 0.7714 0.1712 45705TIP3 H247179 9.187 2.540 1.965 -0.5571 -0.7942 -1.5053 45706TIP3 OH247180 6.627 4.819 1.492 0.5814 -0.1161 -0.0781 45706TIP3 H147181 6.613 4.815 1.586 0.0985 1.0128 -0.0919 45706TIP3 H247182 6.712 4.778 1.479 -0.6021 -2.9946 0.5093 45707TIP3 OH247183 7.768 7.484 1.075 0.2418 -0.2618 0.3588 45707TIP3 H147184 7.764 7.396 1.038 -0.4269 0.4040 -1.2165 45707TIP3 H247185 7.814 7.472 1.158 1.7033 -1.8343 -0.6024 45708TIP3 OH247186 9.377 9.332 2.687 -0.4429 0.2272 0.5599 45708TIP3 H147187 9.354 9.412 2.641 -1.4783 -0.5523 -0.3456 45708TIP3 H247188 9.386 9.358 2.778 -0.5734 1.3916 0.2583 45709TIP3 OH247189 1.485 9.704 19.791 -0.3626 0.5324 0.5979 45709TIP3 H147190 1.480 9.799 19.777 0.5008 0.5973 0.7054 45709TIP3 H247191 1.418 9.687 19.858 0.6004 1.3263 1.8062 45710TIP3 OH247192 7.694 3.412 1.730 0.5169 0.7922 -0.0104 45710TIP3 H147193 7.708 3.411 1.635 -1.2030 0.2837 -0.2932 45710TIP3 H247194 7.662 3.324 1.751 -2.7836 1.9448 0.3779 45711TIP3 OH247195 1.108 1.041 3.030 -0.5251 0.3365 -0.3384 45711TIP3 H147196 1.134 0.955 2.994 -0.1693 0.6504 -0.8510 45711TIP3 H247197 1.189 1.076 3.067 -1.1717 -0.6003 2.1178 45712TIP3 OH247198 0.245 0.931 3.391 0.2532 0.7269 -0.1427 45712TIP3 H147199 0.219 1.010 3.343 -0.8763 1.9583 2.3009 45712TIP3 H247200 0.302 0.963 3.460 0.4370 -0.7108 0.4054 45713TIP3 OH247201 3.482 4.522 19.893 -0.2065 0.2628 0.3331 45713TIP3 H147202 3.553 4.540 19.830 0.4434 -0.8794 0.7173 45713TIP3 H247203 3.474 4.427 19.894 -2.0937 0.3929 -0.0394 45714TIP3 OH247204 8.699 5.346 19.989 0.2062 1.0171 0.1759 45714TIP3 H147205 8.728 5.377 19.904 -0.8529 1.5105 -0.0279 45714TIP3 H247206 8.774 5.358 20.047 1.6707 -1.2615 -1.0937 45715TIP3 OH247207 3.919 11.390 2.907 -0.6255 -0.0575 0.0868 45715TIP3 H147208 3.972 11.459 2.947 -3.1093 0.2519 3.2063 45715TIP3 H247209 3.917 11.321 2.973 -1.6111 -1.3660 -1.2574 45716TIP3 OH247210 3.082 7.956 3.319 -1.1336 0.5455 0.1907 45716TIP3 H147211 3.067 7.946 3.225 -1.3520 -0.9728 0.3686 45716TIP3 H247212 3.159 8.013 3.325 -1.9648 1.8578 -0.8557 45717TIP3 OH247213 6.238 5.259 19.071 0.2332 0.7597 0.3682 45717TIP3 H147214 6.199 5.221 19.150 -1.1833 0.5196 -0.4201 45717TIP3 H247215 6.248 5.352 19.091 0.2426 0.6334 0.9659 45718TIP3 OH247216 9.132 5.510 0.176 -0.1239 -0.6967 -0.0817 45718TIP3 H147217 9.056 5.491 0.231 0.7324 1.3378 2.0125 45718TIP3 H247218 9.129 5.605 0.163 3.3774 -0.0333 2.4406 45719TIP3 OH247219 10.723 8.241 1.957 0.7067 -0.0392 -0.4453 45719TIP3 H147220 10.778 8.270 2.030 2.1152 0.1134 -1.5226 45719TIP3 H247221 10.697 8.322 1.912 -1.0770 -0.0492 0.4763 45720TIP3 OH247222 10.294 3.126 1.282 -0.4219 0.9454 0.4637 45720TIP3 H147223 10.346 3.069 1.338 1.6761 0.1763 -2.0330 45720TIP3 H247224 10.214 3.076 1.266 -0.0365 0.1528 0.9328 45721TIP3 OH247225 7.824 3.992 1.649 -0.0419 0.4421 0.4875 45721TIP3 H147226 7.747 3.987 1.592 -1.8346 0.6821 2.7421 45721TIP3 H247227 7.845 4.085 1.652 -0.7791 0.5951 1.2215 45722TIP3 OH247228 5.973 5.325 20.238 -0.6610 -0.3020 0.0092 45722TIP3 H147229 5.917 5.356 20.309 0.4846 0.7379 0.4857 45722TIP3 H247230 5.989 5.402 20.183 0.0458 -0.6527 -0.2910 45723TIP3 OH247231 4.341 9.734 19.533 0.1938 0.2439 -0.0250 45723TIP3 H147232 4.300 9.677 19.598 -0.3374 3.5107 2.8064 45723TIP3 H247233 4.317 9.695 19.449 -2.3734 -2.1707 1.6240 45724TIP3 OH247234 11.116 8.434 18.408 -0.2366 0.1548 -0.2733 45724TIP3 H147235 11.084 8.411 18.321 -0.4218 1.8335 -0.6773 45724TIP3 H247236 11.043 8.413 18.467 -0.6541 0.3755 -0.7055 45725TIP3 OH247237 2.873 1.439 21.708 0.3058 0.6273 -0.0581 45725TIP3 H147238 2.953 1.395 21.735 -0.5749 -0.5908 0.6702 45725TIP3 H247239 2.881 1.447 21.613 0.7200 -0.6673 -0.1538 45726TIP3 OH247240 3.965 10.016 1.704 -0.1758 -0.1691 -0.3121 45726TIP3 H147241 3.887 10.006 1.650 -0.2935 -1.8998 0.1278 45726TIP3 H247242 3.945 9.967 1.784 0.9769 0.1995 0.2148 45727TIP3 OH247243 7.774 2.909 19.826 -0.5130 0.6081 -0.1274 45727TIP3 H147244 7.735 2.951 19.902 1.0403 0.6017 0.7238 45727TIP3 H247245 7.859 2.952 19.815 0.4082 -1.1193 -0.2542 45728TIP3 OH247246 10.338 8.707 21.000 -0.1672 -0.2228 -0.7098 45728TIP3 H147247 10.270 8.640 21.008 -1.4671 0.5560 -3.8070 45728TIP3 H247248 10.290 8.789 21.003 1.0881 0.4981 0.3069 45729TIP3 OH247249 1.122 3.700 20.579 -0.2328 -0.7312 0.3809 45729TIP3 H147250 1.181 3.648 20.633 0.3283 -0.1519 0.3411 45729TIP3 H247251 1.094 3.772 20.636 1.6855 0.8569 -0.5264 45730TIP3 OH247252 8.221 6.110 20.756 0.0780 -0.0599 -0.0698 45730TIP3 H147253 8.212 6.204 20.740 -0.8487 -0.0988 0.1920 45730TIP3 H247254 8.134 6.074 20.744 0.1455 -0.6883 1.1165 45731TIP3 OH247255 9.444 1.388 21.086 0.4278 -0.5114 0.2958 45731TIP3 H147256 9.436 1.481 21.108 -0.5250 -0.6478 0.5406 45731TIP3 H247257 9.532 1.380 21.049 0.0790 0.7231 -0.8608 45732TIP3 OH247258 3.842 2.829 20.031 -0.3685 0.0443 -0.4494 45732TIP3 H147259 3.797 2.745 20.032 0.0619 -0.2021 -0.8978 45732TIP3 H247260 3.788 2.887 20.084 1.6709 -1.7026 4.0978 45733TIP3 OH247261 0.232 7.884 3.225 0.0797 -0.1670 -0.0535 45733TIP3 H147262 0.175 7.923 3.159 1.8376 0.1750 -1.4504 45733TIP3 H247263 0.275 7.959 3.266 -0.2082 -0.4315 0.7480 45734TIP3 OH247264 1.748 8.915 18.620 0.2559 0.5713 -0.1469 45734TIP3 H147265 1.684 8.924 18.690 0.4552 0.6099 0.0284 45734TIP3 H247266 1.821 8.868 18.659 0.4342 0.7329 -0.2847 45735TIP3 OH247267 0.589 10.767 21.401 0.0525 -0.2133 -0.4177 45735TIP3 H147268 0.543 10.704 21.346 0.3211 -0.0883 -0.7914 45735TIP3 H247269 0.551 10.851 21.378 -1.4556 -0.3888 1.2502 45736TIP3 OH247270 8.984 1.544 22.513 0.3228 0.3432 0.2616 45736TIP3 H147271 9.042 1.498 22.453 -0.7960 -0.0703 -0.5453 45736TIP3 H247272 8.957 1.478 22.577 -1.6565 -0.3614 -1.1690 45737TIP3 OH247273 0.419 7.321 20.250 0.8510 0.6215 -0.7304 45737TIP3 H147274 0.429 7.347 20.341 2.2176 2.0039 -1.2334 45737TIP3 H247275 0.343 7.371 20.219 -2.0664 -2.5829 0.5062 45738TIP3 OH247276 3.587 0.967 20.284 0.0956 -0.0900 -0.0630 45738TIP3 H147277 3.522 1.006 20.342 0.3818 0.0667 0.1488 45738TIP3 H247278 3.628 1.041 20.239 0.7155 -0.1359 0.4216 45739TIP3 OH247279 2.702 9.313 19.891 0.0062 -0.2903 -0.3609 45739TIP3 H147280 2.631 9.271 19.940 -1.2280 0.8431 -1.1224 45739TIP3 H247281 2.738 9.377 19.953 0.8832 -1.3490 0.2732 45740TIP3 OH247282 4.401 5.151 1.484 0.3206 0.3671 -0.5024 45740TIP3 H147283 4.321 5.133 1.433 0.5078 0.5657 -0.8696 45740TIP3 H247284 4.438 5.064 1.501 -1.9120 -0.1253 2.9129 45741TIP3 OH247285 8.526 3.465 0.034 -0.2124 -0.1115 -0.1645 45741TIP3 H147286 8.483 3.381 0.018 2.8660 -1.4197 -2.2750 45741TIP3 H247287 8.516 3.513 -0.048 -1.5603 1.5205 0.8770 45742TIP3 OH247288 6.149 6.569 20.077 0.0226 -0.2378 0.3521 45742TIP3 H147289 6.073 6.529 20.035 -2.0234 0.8903 2.7428 45742TIP3 H247290 6.164 6.517 20.155 1.1687 0.0794 0.3605 45743TIP3 OH247291 10.931 8.963 3.359 -0.2449 0.0811 -0.0121 45743TIP3 H147292 10.906 8.890 3.417 -1.9689 -0.1068 -0.9136 45743TIP3 H247293 10.915 9.041 3.412 0.6545 -0.1510 0.6231 45744TIP3 OH247294 10.517 9.034 1.722 -0.2873 0.5706 0.2497 45744TIP3 H147295 10.514 9.033 1.817 0.5188 1.4102 0.2867 45744TIP3 H247296 10.545 9.122 1.699 -1.6327 0.7565 -0.8081 45745TIP3 OH247297 6.169 11.266 0.021 -0.2096 0.9029 0.4280 45745TIP3 H147298 6.175 11.338 0.084 -2.4337 -0.2574 2.0865 45745TIP3 H247299 6.145 11.190 0.073 1.1962 -0.9095 -1.4020 45746TIP3 OH247300 7.955 4.791 22.224 0.3542 -0.0027 0.1979 45746TIP3 H147301 7.885 4.826 22.169 -1.4765 -2.1579 0.9928 45746TIP3 H247302 7.914 4.719 22.272 2.6536 -0.1401 2.1442 45747TIP3 OH247303 6.708 11.243 1.137 -0.0261 0.0290 0.5759 45747TIP3 H147304 6.702 11.253 1.232 0.2023 -0.1743 0.6136 45747TIP3 H247305 6.793 11.280 1.114 -0.6287 1.2785 0.2801 45748TIP3 OH247306 6.329 1.346 19.521 0.2690 0.0198 -0.0230 45748TIP3 H147307 6.291 1.300 19.595 0.1028 1.3207 0.7328 45748TIP3 H247308 6.295 1.435 19.527 -0.1775 0.0384 -1.9810 45749TIP3 OH247309 1.649 7.680 19.680 0.0322 0.4253 0.1144 45749TIP3 H147310 1.579 7.731 19.720 -1.0382 -0.1301 -0.9785 45749TIP3 H247311 1.632 7.590 19.707 0.9401 0.4140 0.6806 45750TIP3 OH247312 2.403 9.566 1.729 0.6405 0.0307 0.6904 45750TIP3 H147313 2.322 9.596 1.769 0.3712 0.9318 -0.4937 45750TIP3 H247314 2.448 9.646 1.701 2.4000 -0.3852 2.1549 45751TIP3 OH247315 8.081 4.031 1.880 0.2438 0.4613 0.4418 45751TIP3 H147316 8.019 4.087 1.833 -1.9324 -1.2143 1.1599 45751TIP3 H247317 8.063 3.942 1.848 1.9828 -0.1495 1.0207 45752TIP3 OH247318 5.505 10.083 1.334 0.3667 -0.0170 0.4250 45752TIP3 H147319 5.535 10.082 1.425 -0.5587 -2.8164 0.7922 45752TIP3 H247320 5.410 10.092 1.339 0.3993 0.9661 -0.3538 45753TIP3 OH247321 11.273 1.364 1.522 0.2445 0.3129 -0.0096 45753TIP3 H147322 11.350 1.415 1.497 -0.6137 2.0148 0.6441 45753TIP3 H247323 11.219 1.425 1.572 -1.5870 -0.7862 -0.5412 45754TIP3 OH247324 4.184 5.178 21.763 0.4425 0.4002 -0.6397 45754TIP3 H147325 4.128 5.252 21.738 1.1162 0.2924 -2.6129 45754TIP3 H247326 4.270 5.217 21.778 1.2638 -0.1044 -3.4561 45755TIP3 OH247327 8.915 5.110 21.490 0.4056 0.1178 -0.1412 45755TIP3 H147328 8.823 5.091 21.507 0.2236 0.9252 -0.1768 45755TIP3 H247329 8.959 5.094 21.574 -0.0579 1.4244 0.3840 45756TIP3 OH247330 1.676 6.198 0.969 0.0601 -0.1866 0.1004 45756TIP3 H147331 1.668 6.170 0.878 -0.2049 1.0470 -0.2820 45756TIP3 H247332 1.766 6.178 0.993 -0.6742 -3.3400 0.5938 45757TIP3 OH247333 9.341 5.641 22.159 -0.0114 0.5726 0.1385 45757TIP3 H147334 9.257 5.634 22.205 -1.1705 1.3684 -1.7664 45757TIP3 H247335 9.390 5.706 22.210 -1.0735 1.0949 0.5353 45758TIP3 OH247336 9.445 2.437 0.712 -0.3630 -0.0338 -0.1232 45758TIP3 H147337 9.449 2.375 0.784 -0.0362 0.6705 0.4790 45758TIP3 H247338 9.520 2.495 0.726 -0.2640 0.0798 -1.0639 45759TIP3 OH247339 6.815 7.994 22.393 0.5944 0.4164 0.1880 45759TIP3 H147340 6.804 7.899 22.388 1.1194 0.4199 -2.6076 45759TIP3 H247341 6.867 8.017 22.316 -1.3214 3.2100 -0.4524 45760TIP3 OH247342 5.440 0.206 3.076 0.3248 -0.0956 -0.2758 45760TIP3 H147343 5.520 0.203 3.024 -1.3645 -1.1627 -3.0634 45760TIP3 H247344 5.395 0.124 3.054 -2.2407 1.1767 -0.0812 45761TIP3 OH247345 3.033 10.787 0.211 0.5788 -0.2768 -0.2287 45761TIP3 H147346 3.064 10.721 0.149 -0.5960 0.0781 -1.2401 45761TIP3 H247347 2.946 10.812 0.178 -0.0715 -0.0450 1.5445 45762TIP3 OH247348 4.645 4.231 3.214 0.2420 -0.1808 0.3455 45762TIP3 H147349 4.688 4.307 3.254 0.0178 -0.6567 1.5472 45762TIP3 H247350 4.689 4.156 3.254 0.7501 -0.7090 -1.1405 45763TIP3 OH247351 10.775 1.053 14.547 0.3454 -0.0810 -0.3293 45763TIP3 H147352 10.808 0.972 14.585 -0.2421 0.0457 0.4811 45763TIP3 H247353 10.704 1.024 14.489 -1.1025 -0.0680 1.3340 45764TIP3 OH247354 10.142 4.957 0.141 -0.3030 0.2260 0.7886 45764TIP3 H147355 10.069 4.894 0.139 -1.1167 1.1542 -0.9952 45764TIP3 H247356 10.100 5.042 0.128 1.1053 0.7480 -0.6055 45765TIP3 OH247357 7.917 1.963 19.616 0.3103 -0.7609 -0.1356 45765TIP3 H147358 7.955 1.920 19.692 0.4740 0.7144 0.6741 45765TIP3 H247359 7.870 2.038 19.652 1.1907 0.5399 -1.5508 45766TIP3 OH247360 4.702 1.987 1.792 0.8179 -0.5773 -0.2239 45766TIP3 H147361 4.761 1.964 1.864 0.1421 -0.4448 0.3793 45766TIP3 H247362 4.614 1.981 1.829 0.4850 0.0426 -0.8752 45767TIP3 OH247363 1.925 0.964 21.452 0.2220 -0.0964 0.5739 45767TIP3 H147364 1.851 0.980 21.510 0.2190 0.4395 0.4252 45767TIP3 H247365 1.993 0.927 21.509 -0.6075 -1.8661 0.4692 45768TIP3 OH247366 11.486 6.864 21.595 -0.3517 -0.3433 -0.1501 45768TIP3 H147367 11.462 6.796 21.658 0.6957 -0.9656 -0.3933 45768TIP3 H247368 11.509 6.815 21.516 1.2080 0.2401 -0.0762 45769TIP3 OH247369 3.984 6.780 12.601 0.2501 0.4574 0.1317 45769TIP3 H147370 4.037 6.825 12.536 -0.0989 -0.3700 -0.7669 45769TIP3 H247371 4.037 6.780 12.680 1.1630 0.5289 -0.4605 45770TIP3 OH247372 5.291 6.546 1.287 -0.3497 -0.0656 -0.1653 45770TIP3 H147373 5.299 6.457 1.252 -1.9717 0.2699 -1.4777 45770TIP3 H247374 5.237 6.592 1.223 0.3290 1.8378 0.5754 45771TIP3 OH247375 8.593 8.082 0.946 0.6637 0.2601 -0.6020 45771TIP3 H147376 8.546 8.007 0.910 1.4934 -0.3618 -0.4251 45771TIP3 H247377 8.529 8.153 0.946 0.0620 -0.2718 -1.3886 45772TIP3 OH247378 1.382 11.068 0.302 0.3498 -0.0365 -0.6322 45772TIP3 H147379 1.313 11.135 0.302 0.4682 0.1227 -2.0088 45772TIP3 H247380 1.460 11.114 0.332 0.7544 0.8575 -2.8738 45773TIP3 OH247381 9.732 2.561 21.991 0.0793 0.0917 -0.0301 45773TIP3 H147382 9.645 2.599 21.996 -0.4445 -0.9078 -1.1430 45773TIP3 H247383 9.746 2.544 21.897 1.2719 -0.1824 0.1790 45774TIP3 OH247384 4.070 9.917 21.684 0.3328 0.3327 -0.3042 45774TIP3 H147385 4.089 10.009 21.664 -1.9515 0.8882 -0.1479 45774TIP3 H247386 4.046 9.879 21.600 -0.6327 0.3928 -0.0616 45775TIP3 OH247387 10.516 9.517 3.537 -0.0931 -0.6165 -0.0239 45775TIP3 H147388 10.535 9.430 3.501 -0.9704 -1.0751 0.5973 45775TIP3 H247389 10.480 9.500 3.624 -0.2926 0.3700 0.0976 45776TIP3 OH247390 7.464 2.613 2.930 -0.0658 0.3085 0.2393 45776TIP3 H147391 7.407 2.537 2.920 0.7381 -0.3367 0.4063 45776TIP3 H247392 7.509 2.620 2.846 -1.3263 1.6099 -0.3475 45777TIP3 OH247393 6.996 6.258 21.033 -0.2565 0.2953 -0.1756 45777TIP3 H147394 7.053 6.285 20.961 -2.2269 -0.0402 -1.9605 45777TIP3 H247395 7.029 6.172 21.058 0.8158 0.6636 -0.2714 45778TIP3 OH247396 1.386 8.521 2.853 0.6179 0.7598 -0.5468 45778TIP3 H147397 1.466 8.509 2.801 1.0706 0.5164 0.1933 45778TIP3 H247398 1.404 8.477 2.936 -0.7228 -0.3025 -0.7880 45779TIP3 OH247399 9.111 2.952 7.492 -0.7324 -0.1079 1.0952 45779TIP3 H147400 9.106 2.857 7.484 2.6412 -0.5733 2.8080 45779TIP3 H247401 9.023 2.982 7.471 -1.7533 -3.5189 -0.1886 45780TIP3 OH247402 6.637 6.494 1.950 0.0688 0.1082 0.1935 45780TIP3 H147403 6.730 6.472 1.955 0.4533 0.8807 -2.0947 45780TIP3 H247404 6.603 6.436 1.882 -0.5503 1.4442 -0.6777 45781TIP3 OH247405 2.418 7.517 3.596 0.3697 0.3845 0.2662 45781TIP3 H147406 2.412 7.612 3.611 0.9629 0.6648 -1.1046 45781TIP3 H247407 2.369 7.503 3.515 0.5482 -0.4409 0.2923 45782TIP3 OH247408 6.479 8.561 22.276 0.0318 0.0563 -0.6425 45782TIP3 H147409 6.555 8.616 22.256 0.0185 0.1684 -0.3806 45782TIP3 H247410 6.414 8.587 22.211 0.0293 0.3458 -0.5279 45783TIP3 OH247411 2.781 8.338 2.533 0.1398 0.2306 0.5833 45783TIP3 H147412 2.793 8.282 2.610 0.3137 -0.4676 0.0614 45783TIP3 H247413 2.867 8.378 2.520 -0.0053 0.6907 1.0039 45784TIP3 OH247414 11.322 3.311 20.188 -0.1566 -0.3228 -0.3338 45784TIP3 H147415 11.236 3.305 20.146 0.6283 -1.2476 -1.9435 45784TIP3 H247416 11.377 3.357 20.125 0.3849 0.8810 0.9663 45785TIP3 OH247417 0.815 1.379 22.226 0.6437 -0.7057 0.0140 45785TIP3 H147418 0.767 1.363 22.144 2.0073 0.6935 -1.1383 45785TIP3 H247419 0.748 1.405 22.289 -0.2807 -0.1011 -1.1705 45786TIP3 OH247420 6.520 8.898 22.359 0.1646 0.2030 -0.4292 45786TIP3 H147421 6.583 8.854 22.301 -0.6999 -1.8980 0.1479 45786TIP3 H247422 6.436 8.859 22.337 -0.6335 1.4601 0.2721 45787TIP3 OH247423 2.680 11.195 1.363 -0.0514 0.0075 0.9600 45787TIP3 H147424 2.775 11.203 1.355 0.2151 -1.9815 1.5062 45787TIP3 H247425 2.651 11.167 1.276 0.0521 -0.6847 1.1421 45788TIP3 OH247426 0.897 4.843 1.007 -0.5029 0.0849 0.3665 45788TIP3 H147427 0.942 4.800 1.079 0.3767 -1.5650 -1.1031 45788TIP3 H247428 0.966 4.867 0.945 -1.1674 2.0192 0.2985 45789TIP3 OH247429 5.032 10.260 0.641 0.6078 -0.1521 -0.4482 45789TIP3 H147430 4.996 10.348 0.654 -0.1481 -0.5579 0.2621 45789TIP3 H247431 5.106 10.274 0.582 0.1729 0.8920 -0.7813 45790TIP3 OH247432 1.209 11.115 0.592 0.2625 -0.1470 -0.3457 45790TIP3 H147433 1.284 11.146 0.642 0.2963 -0.0062 -0.4804 45790TIP3 H247434 1.189 11.188 0.532 -1.0004 0.5118 0.8114 45791TIP3 OH247435 7.285 2.276 21.862 -0.2420 -0.3196 0.1225 45791TIP3 H147436 7.352 2.277 21.930 -2.1419 -0.1352 2.0856 45791TIP3 H247437 7.231 2.353 21.880 0.0007 0.5718 -2.5037 45792TIP3 OH247438 2.451 8.696 19.233 0.3784 -0.1400 -0.0417 45792TIP3 H147439 2.523 8.701 19.297 0.4691 1.9408 -0.2457 45792TIP3 H247440 2.445 8.785 19.197 -2.2398 -0.2890 -0.1115 45793TIP3 OH247441 10.699 0.228 3.458 -0.2487 -0.1603 0.5159 45793TIP3 H147442 10.728 0.313 3.491 -0.8711 0.0084 0.6496 45793TIP3 H247443 10.694 0.172 3.535 0.1225 -0.3063 0.4335 45794TIP3 OH247444 6.219 7.104 2.975 0.1155 -0.6093 -0.1271 45794TIP3 H147445 6.138 7.106 3.027 0.8318 1.6844 0.9956 45794TIP3 H247446 6.204 7.167 2.905 0.4788 -1.0938 -0.6464 45795TIP3 OH247447 0.412 6.322 20.572 0.5483 -0.1494 0.7040 45795TIP3 H147448 0.361 6.252 20.532 0.9764 1.1880 -2.4652 45795TIP3 H247449 0.350 6.368 20.628 -1.3300 0.3767 -1.6696 45796TIP3 OH247450 1.904 7.105 1.764 0.9002 0.3268 -0.1824 45796TIP3 H147451 1.935 7.094 1.854 1.2270 1.3599 -0.1617 45796TIP3 H247452 1.833 7.041 1.756 1.5050 -0.4530 0.5007 45797TIP3 OH247453 11.548 1.539 19.644 -0.0803 0.3579 0.1829 45797TIP3 H147454 11.564 1.633 19.633 0.1435 0.5059 1.6003 45797TIP3 H247455 11.561 1.502 19.556 0.3472 1.5693 -0.2871 45798TIP3 OH247456 9.917 7.161 21.002 -0.6221 -0.3126 -0.9852 45798TIP3 H147457 9.910 7.108 20.922 -0.2055 0.7168 -1.7226 45798TIP3 H247458 9.832 7.152 21.045 -0.9031 -0.7516 -1.6283 45799TIP3 OH247459 3.423 10.868 0.762 0.2150 -0.0424 -0.2091 45799TIP3 H147460 3.462 10.869 0.675 -2.1818 4.5771 -1.5474 45799TIP3 H247461 3.470 10.935 0.810 0.9803 -1.9980 1.9715 45800TIP3 OH247462 5.199 1.568 1.403 -0.6373 0.0456 0.3786 45800TIP3 H147463 5.154 1.571 1.488 -1.9310 0.5095 -0.3003 45800TIP3 H247464 5.166 1.488 1.362 -1.4011 0.7577 -0.4174 45801TIP3 OH247465 10.759 5.390 20.249 -0.8783 -0.0505 -0.0759 45801TIP3 H147466 10.758 5.426 20.338 -0.3543 2.0658 -0.8642 45801TIP3 H247467 10.852 5.380 20.228 -0.9112 1.3464 -1.0461 45802TIP3 OH247468 6.703 10.993 20.215 0.1559 -0.4010 0.6893 45802TIP3 H147469 6.613 10.962 20.210 -0.0417 0.3457 -1.5663 45802TIP3 H247470 6.696 11.088 20.206 1.1332 -0.2455 1.3737 45803TIP3 OH247471 3.419 2.437 20.293 -0.4112 -0.3858 0.5865 45803TIP3 H147472 3.422 2.533 20.296 -0.5783 -0.3150 -0.8218 45803TIP3 H247473 3.336 2.417 20.252 -0.4392 -1.1553 0.9985 45804TIP3 OH247474 11.031 1.385 20.982 -0.3864 -0.0722 -0.1367 45804TIP3 H147475 11.046 1.421 20.895 0.6977 2.3204 0.9395 45804TIP3 H247476 11.117 1.385 21.023 -1.1811 0.8679 1.6363 45805TIP3 OH247477 4.049 7.037 0.680 -0.0006 -0.1735 0.0349 45805TIP3 H147478 3.962 7.011 0.650 0.4322 1.5207 -3.0307 45805TIP3 H247479 4.057 7.129 0.656 2.8774 -0.4518 -0.4451 45806TIP3 OH247480 9.178 9.319 0.259 0.0690 -0.0060 -0.0914 45806TIP3 H147481 9.163 9.314 0.165 -1.8216 0.4498 0.1494 45806TIP3 H247482 9.154 9.232 0.292 -1.0869 0.4061 0.1785 45807TIP3 OH247483 5.369 0.603 0.968 -0.5312 0.1920 -0.1423 45807TIP3 H147484 5.360 0.654 1.048 -1.2826 -1.5615 0.9546 45807TIP3 H247485 5.459 0.569 0.972 -0.6970 -0.2215 0.1849 45808TIP3 OH247486 6.841 9.941 1.713 0.6350 -0.5246 0.1070 45808TIP3 H147487 6.867 9.851 1.730 0.7459 -0.9802 -2.1307 45808TIP3 H247488 6.923 9.987 1.694 0.7270 0.4131 2.3858 45809TIP3 OH247489 9.170 9.983 3.013 0.4210 -0.0944 0.0701 45809TIP3 H147490 9.144 9.948 3.098 -2.7663 -0.3795 -0.9014 45809TIP3 H247491 9.226 10.058 3.034 -1.2140 0.5722 2.5003 45810TIP3 OH247492 5.484 6.909 3.457 0.2343 0.1442 0.0823 45810TIP3 H147493 5.524 6.826 3.430 -0.8390 -0.1219 -0.7927 45810TIP3 H247494 5.540 6.976 3.418 1.3719 -0.1360 1.1778 45811TIP3 OH247495 10.957 3.863 19.347 -0.0067 0.7262 -0.3696 45811TIP3 H147496 10.963 3.945 19.397 1.8469 1.0403 -1.0527 45811TIP3 H247497 11.020 3.873 19.276 -1.5899 -0.2790 -1.9943 45812TIP3 OH247498 6.701 10.968 2.010 -0.4560 0.5962 0.4452 45812TIP3 H147499 6.652 10.918 1.944 1.1439 0.6822 -0.8648 45812TIP3 H247500 6.637 10.986 2.079 -1.5837 -1.5765 0.0576 45813TIP3 OH247501 11.171 6.516 21.355 -0.3545 -0.2214 0.5169 45813TIP3 H147502 11.255 6.472 21.348 -0.3393 -0.1830 0.4504 45813TIP3 H247503 11.109 6.447 21.379 -0.3196 -0.2659 0.4815 45814TIP3 OH247504 10.880 8.545 20.261 -0.1335 0.4390 0.3835 45814TIP3 H147505 10.949 8.502 20.312 1.2589 -0.2387 -1.9448 45814TIP3 H247506 10.912 8.545 20.171 -1.5706 3.4013 -0.2608 45815TIP3 OH247507 7.155 10.318 19.104 -1.1783 -0.3505 0.1417 45815TIP3 H147508 7.107 10.249 19.149 -0.8191 -0.0378 1.0188 45815TIP3 H247509 7.158 10.289 19.012 -0.8043 -1.6410 0.5309 45816TIP3 OH247510 3.440 5.390 21.007 0.3470 0.2588 0.0009 45816TIP3 H147511 3.522 5.423 20.972 -0.7493 2.5311 -0.6352 45816TIP3 H247512 3.379 5.463 20.999 -1.4345 -0.9314 1.5822 45817TIP3 OH247513 8.589 5.194 19.197 -0.0658 -0.8861 -0.5458 45817TIP3 H147514 8.526 5.207 19.268 -1.3510 -0.1951 -1.7770 45817TIP3 H247515 8.582 5.101 19.176 -0.0633 -0.9815 -0.1434 45818TIP3 OH247516 11.589 5.922 0.218 -0.0717 -0.2082 0.2897 45818TIP3 H147517 11.516 5.861 0.231 0.2283 -0.2447 2.0844 45818TIP3 H247518 11.583 5.983 0.292 1.3439 0.1625 0.1353 45819TIP3 OH247519 8.176 4.035 21.004 -0.2209 -0.3169 0.2831 45819TIP3 H147520 8.173 4.057 21.098 1.5668 -0.2462 0.3540 45819TIP3 H247521 8.089 4.000 20.985 -1.1424 1.0974 1.6111 45820TIP3 OH247522 7.664 4.249 21.478 0.1658 -0.0978 0.0884 45820TIP3 H147523 7.701 4.336 21.464 -0.9930 0.1151 -2.0456 45820TIP3 H247524 7.584 4.266 21.528 1.5428 -0.3298 2.5475 45821TIP3 OH247525 8.344 3.243 21.882 -0.1373 0.1073 0.1483 45821TIP3 H147526 8.266 3.197 21.911 0.9059 -1.4985 0.5235 45821TIP3 H247527 8.376 3.193 21.807 1.0647 0.1424 0.6118 45822TIP3 OH247528 0.553 0.069 22.109 -0.2994 0.7055 -0.1465 45822TIP3 H147529 0.498 0.011 22.163 -1.3761 1.2619 -0.6126 45822TIP3 H247530 0.577 0.140 22.168 -0.1483 0.5027 0.0390 45823TIP3 OH247531 11.354 8.921 1.995 -0.2107 -0.0823 0.2940 45823TIP3 H147532 11.352 8.932 2.090 1.3773 0.7271 0.2707 45823TIP3 H247533 11.400 8.838 1.981 -0.2320 -0.0833 0.2260 45824TIP3 OH247534 10.287 4.706 22.401 0.8635 0.3934 0.4159 45824TIP3 H147535 10.309 4.720 22.309 -0.0771 -1.7676 -0.2223 45824TIP3 H247536 10.364 4.662 22.437 0.9682 0.6208 0.4670 45825TIP3 OH247537 6.046 10.197 1.985 0.1735 0.1951 -0.5492 45825TIP3 H147538 6.069 10.116 1.940 1.2387 0.5476 -0.6658 45825TIP3 H247539 6.035 10.261 1.915 0.8322 0.5051 -0.3732 45826TIP3 OH247540 5.254 3.686 2.741 -0.2944 0.0206 -0.4202 45826TIP3 H147541 5.165 3.655 2.723 -0.6384 1.5216 -1.4890 45826TIP3 H247542 5.311 3.621 2.699 -1.0098 1.2547 -3.6088 45827TIP3 OH247543 7.449 0.532 2.964 0.0383 -0.3075 -0.2119 45827TIP3 H147544 7.400 0.466 2.916 -1.2248 1.1126 -0.9412 45827TIP3 H247545 7.389 0.561 3.033 0.7991 -0.3021 0.4737 45828TIP3 OH247546 4.931 2.553 20.476 0.5505 -0.6868 0.0147 45828TIP3 H147547 4.884 2.523 20.554 1.2305 -1.5490 0.1152 45828TIP3 H247548 4.976 2.632 20.504 -1.1018 0.3592 -0.1892 45829TIP3 OH247549 10.100 6.630 2.612 0.2447 -0.4177 -0.4948 45829TIP3 H147550 10.154 6.571 2.664 1.1203 0.3713 -0.4966 45829TIP3 H247551 10.065 6.575 2.542 -0.5777 -1.3894 0.6285 45830TIP3 OH247552 9.047 3.622 0.397 0.3661 -0.2270 0.4213 45830TIP3 H147553 8.963 3.618 0.443 0.6914 0.3774 1.0813 45830TIP3 H247554 9.041 3.700 0.343 -0.0795 -1.0282 -0.7105 45831TIP3 OH247555 10.256 0.270 22.342 -0.3275 0.3267 -0.7538 45831TIP3 H147556 10.208 0.188 22.332 0.0804 0.0186 -0.2649 45831TIP3 H247557 10.203 0.322 22.401 0.2962 -0.3212 0.4156 45832TIP3 OH247558 5.951 10.526 19.115 -0.0622 -0.4988 0.1157 45832TIP3 H147559 5.869 10.503 19.158 -0.7500 0.7126 -0.5009 45832TIP3 H247560 5.943 10.492 19.026 0.0770 -0.3315 0.0382 45833TIP3 OH247561 5.913 3.519 22.164 0.1783 0.4322 -0.0646 45833TIP3 H147562 5.988 3.541 22.110 -0.7052 -0.5099 -1.7335 45833TIP3 H247563 5.948 3.462 22.232 1.0513 0.4088 -0.5250 45834TIP3 OH247564 2.336 2.934 0.141 0.2601 -0.2402 0.0567 45834TIP3 H147565 2.308 3.023 0.120 0.5294 -0.2389 -0.2907 45834TIP3 H247566 2.365 2.939 0.233 -1.3870 -0.3634 0.6165 45835TIP3 OH247567 0.107 4.753 20.385 -0.1024 -0.1288 -0.5401 45835TIP3 H147568 0.106 4.729 20.478 -0.8145 0.5383 -0.3628 45835TIP3 H247569 0.023 4.721 20.352 -0.9995 1.9002 -0.3412 45836TIP3 OH247570 0.458 10.014 20.637 -0.5219 0.4015 0.1528 45836TIP3 H147571 0.505 10.096 20.656 -1.2481 0.7380 0.5347 45836TIP3 H247572 0.370 10.028 20.672 -0.3376 -0.9576 1.2461 45837TIP3 OH247573 1.558 11.334 3.306 -0.9295 -0.5829 0.2653 45837TIP3 H147574 1.491 11.402 3.310 -0.5288 -0.1519 -0.2910 45837TIP3 H247575 1.597 11.333 3.394 -0.5031 0.3428 0.0894 45838TIP3 OH247576 7.136 1.824 2.840 0.0952 -0.3446 0.3512 45838TIP3 H147577 7.135 1.728 2.833 -0.0333 -0.4278 1.3259 45838TIP3 H247578 7.071 1.843 2.907 -2.6767 0.7089 -2.4237 45839TIP3 OH247579 6.536 9.624 0.203 -0.0959 0.2022 0.6653 45839TIP3 H147580 6.500 9.536 0.214 -2.4649 1.0201 -0.0580 45839TIP3 H247581 6.491 9.676 0.269 1.2408 0.9071 1.0415 45840TIP3 OH247582 7.852 2.018 20.465 -0.2984 -0.0139 0.0312 45840TIP3 H147583 7.868 1.990 20.555 0.4974 0.2144 -0.0261 45840TIP3 H247584 7.894 1.951 20.410 0.3174 0.4956 -0.1333 45841TIP3 OH247585 2.929 1.382 20.323 -0.2046 0.2085 -0.5876 45841TIP3 H147586 2.843 1.419 20.303 -1.2619 -0.6416 1.9331 45841TIP3 H247587 2.910 1.295 20.358 1.6424 0.1156 0.2972 45842TIP3 OH247588 7.086 4.709 0.879 0.0401 0.1372 0.7983 45842TIP3 H147589 7.177 4.730 0.898 -0.3945 1.0711 1.9981 45842TIP3 H247590 7.066 4.760 0.801 1.0856 -1.6465 -0.7121 45843TIP3 OH247591 10.968 3.416 0.629 -0.3369 -0.0645 -0.2185 45843TIP3 H147592 11.058 3.395 0.653 -0.3894 0.2212 0.2334 45843TIP3 H247593 10.976 3.458 0.543 -0.0222 0.1317 -0.0949 45844TIP3 OH247594 2.155 0.127 21.429 -0.3442 -0.3153 0.3498 45844TIP3 H147595 2.098 0.200 21.405 -0.1923 0.3229 1.8411 45844TIP3 H247596 2.110 0.085 21.503 0.9061 -0.0187 1.3082 45845TIP3 OH247597 10.832 10.084 22.014 0.5215 0.0680 0.2901 45845TIP3 H147598 10.810 10.010 21.958 -0.2375 -0.7224 1.5915 45845TIP3 H247599 10.806 10.057 22.102 3.0147 0.6581 1.3166 45846TIP3 OH247600 9.608 8.647 19.304 0.3215 0.4401 -0.8622 45846TIP3 H147601 9.664 8.673 19.377 1.7963 0.5971 -1.9998 45846TIP3 H247602 9.640 8.699 19.230 0.1690 -1.1216 -2.0771 45847TIP3 OH247603 2.388 6.997 1.375 0.3520 0.1698 -0.5106 45847TIP3 H147604 2.357 6.911 1.345 1.0739 0.1931 -1.3315 45847TIP3 H247605 2.425 6.980 1.462 1.9501 -0.6696 -1.3177 45848TIP3 OH247606 8.037 5.552 3.079 0.0477 0.1653 -0.0098 45848TIP3 H147607 8.071 5.627 3.030 1.0356 -0.9940 -1.1702 45848TIP3 H247608 8.086 5.553 3.162 -0.4312 1.1697 0.2733 45849TIP3 OH247609 3.301 9.096 22.477 -0.3833 -0.3021 0.3933 45849TIP3 H147610 3.268 9.171 22.526 -0.5647 0.2793 -0.5944 45849TIP3 H247611 3.294 9.122 22.385 -0.2327 -1.4406 0.0418 45850TIP3 OH247612 0.108 3.141 20.460 0.2176 -0.0780 0.6056 45850TIP3 H147613 0.186 3.175 20.505 1.4710 -1.4685 -0.3757 45850TIP3 H247614 0.087 3.060 20.507 -0.1070 -0.1428 0.3524 45851TIP3 OH247615 9.029 2.567 21.897 -0.1017 0.2054 -0.0781 45851TIP3 H147616 9.070 2.574 21.983 0.4424 -0.3482 -0.2873 45851TIP3 H247617 8.943 2.529 21.915 -0.3369 0.8858 0.3022 45852TIP3 OH247618 9.722 6.925 3.183 -0.5272 0.2805 -0.0145 45852TIP3 H147619 9.686 6.890 3.101 -0.3265 -0.5534 0.2376 45852TIP3 H247620 9.784 6.992 3.155 0.8666 -1.1830 -0.6738 45853TIP3 OH247621 0.881 10.409 2.943 0.3925 0.4554 0.1919 45853TIP3 H147622 0.928 10.365 3.014 0.8158 1.3667 0.4877 45853TIP3 H247623 0.865 10.497 2.976 2.2150 1.5022 -1.4960 45854TIP3 OH247624 8.256 4.614 21.835 0.3258 -0.8827 -0.0848 45854TIP3 H147625 8.242 4.615 21.930 -1.0712 -1.0982 -0.2596 45854TIP3 H247626 8.182 4.664 21.799 0.1601 -1.8156 -1.1075 45855TIP3 OH247627 4.776 5.459 21.023 0.0267 -0.0089 0.3622 45855TIP3 H147628 4.720 5.425 20.954 2.4395 0.2487 -1.8734 45855TIP3 H247629 4.824 5.383 21.056 2.5272 0.4397 -1.8836 45856TIP3 OH247630 4.343 2.240 4.082 -0.4305 -0.2492 0.0955 45856TIP3 H147631 4.376 2.189 4.008 -0.9477 0.2239 -0.4808 45856TIP3 H247632 4.249 2.249 4.065 -0.6210 -0.4418 1.0052 45857TIP3 OH247633 9.538 8.377 20.990 0.2365 0.3398 -0.1894 45857TIP3 H147634 9.546 8.433 20.913 1.7800 0.8154 0.2614 45857TIP3 H247635 9.519 8.438 21.062 -2.2697 -0.2147 -0.3207 45858TIP3 OH247636 1.310 2.395 22.326 -0.5949 0.4291 0.2674 45858TIP3 H147637 1.367 2.320 22.312 -2.2661 -0.9183 0.3688 45858TIP3 H247638 1.325 2.421 22.417 1.0988 1.2338 -0.2016 45859TIP3 OH247639 0.941 1.599 19.744 -0.6376 0.0275 0.2346 45859TIP3 H147640 0.847 1.608 19.758 -0.8177 0.2977 -1.0547 45859TIP3 H247641 0.955 1.629 19.654 0.5425 -0.8804 0.0914 45860TIP3 OH247642 11.446 6.397 20.028 0.2624 0.3406 0.0778 45860TIP3 H147643 11.522 6.455 20.032 0.4196 0.2663 -1.2971 45860TIP3 H247644 11.405 6.417 19.944 -0.6318 -0.3748 0.3285 45861TIP3 OH247645 7.436 2.424 20.683 0.0373 0.0670 0.5673 45861TIP3 H147646 7.349 2.462 20.687 1.1182 2.6076 1.8647 45861TIP3 H247647 7.453 2.394 20.772 0.6656 0.0178 0.4329 45862TIP3 OH247648 8.996 2.245 22.261 -0.3210 0.1707 0.0806 45862TIP3 H147649 9.020 2.332 22.292 0.0480 0.7517 -1.6868 45862TIP3 H247650 9.070 2.189 22.286 1.0758 1.1006 -1.7145 45863TIP3 OH247651 4.382 3.297 3.117 -0.1165 -0.5509 -0.7679 45863TIP3 H147652 4.333 3.375 3.093 -0.2038 -0.0709 0.8318 45863TIP3 H247653 4.330 3.224 3.084 -0.8093 0.0264 -0.9699 45864TIP3 OH247654 0.657 10.815 3.206 -0.1467 -0.1609 -0.3684 45864TIP3 H147655 0.569 10.798 3.241 0.0653 0.4665 0.4900 45864TIP3 H247656 0.689 10.889 3.257 -0.0414 1.1834 -2.2835 45865TIP3 OH247657 9.338 5.799 19.431 -0.0286 -0.1110 0.2823 45865TIP3 H147658 9.253 5.789 19.475 0.7902 -2.4072 1.4844 45865TIP3 H247659 9.389 5.854 19.490 -0.3695 0.5353 -0.0140 45866TIP3 OH247660 10.921 10.484 0.164 0.5843 0.4138 -0.0686 45866TIP3 H147661 10.908 10.395 0.197 -0.8001 0.9308 0.8462 45866TIP3 H247662 10.944 10.535 0.242 -0.9069 1.2935 -0.1731 45867TIP3 OH247663 4.920 10.216 2.939 0.4103 0.0565 -0.6706 45867TIP3 H147664 4.858 10.273 2.894 -0.9075 -0.9887 -0.2807 45867TIP3 H247665 4.936 10.145 2.877 0.7213 0.0025 -0.5281 45868TIP3 OH247666 2.045 7.315 22.243 0.3744 -0.1867 0.5031 45868TIP3 H147667 1.966 7.313 22.189 -1.0634 1.9243 2.3769 45868TIP3 H247668 2.024 7.260 22.319 0.1854 1.3718 1.6124 45869TIP3 OH247669 1.140 8.425 22.105 -0.0082 -0.0587 -0.1444 45869TIP3 H147670 1.188 8.359 22.056 0.4252 0.1334 0.0201 45869TIP3 H247671 1.069 8.377 22.147 -0.8238 -0.1146 -1.5242 45870TIP3 OH247672 8.612 6.969 2.763 -0.0528 -0.5453 0.2665 45870TIP3 H147673 8.698 6.934 2.736 -0.8454 -2.5853 0.1722 45870TIP3 H247674 8.633 7.047 2.814 1.9408 -1.6066 1.2054 45871TIP3 OH247675 4.502 11.347 21.511 -0.0852 -0.0544 -0.4679 45871TIP3 H147676 4.504 11.369 21.418 0.0170 -0.2108 -0.5026 45871TIP3 H247677 4.417 11.379 21.542 0.0486 0.3545 -0.5237 45872TIP3 OH247678 7.930 4.049 3.674 -0.9263 0.0032 0.3647 45872TIP3 H147679 7.996 4.112 3.644 -0.9329 -0.1304 0.0646 45872TIP3 H247680 7.866 4.103 3.721 -0.8487 0.1976 0.2501 45873TIP3 OH247681 10.071 9.698 0.346 0.1532 -0.7065 -0.0387 45873TIP3 H147682 10.081 9.782 0.302 0.3129 -0.5473 0.2951 45873TIP3 H247683 10.079 9.632 0.276 -1.4045 -0.4177 -0.5433 45874TIP3 OH247684 8.692 10.685 21.052 -0.0585 0.2219 -0.6387 45874TIP3 H147685 8.699 10.605 21.103 0.5429 0.2897 -0.6172 45874TIP3 H247686 8.741 10.667 20.972 1.2780 1.0453 -0.0350 45875TIP3 OH247687 3.598 2.112 1.725 -0.0064 -0.2110 -0.1477 45875TIP3 H147688 3.525 2.074 1.675 1.0737 0.0841 -2.0417 45875TIP3 H247689 3.676 2.092 1.673 1.0392 1.2087 0.7977 45876TIP3 OH247690 11.383 2.084 19.438 -0.6377 -0.2533 0.4168 45876TIP3 H147691 11.315 2.022 19.466 -0.5977 0.3004 1.7959 45876TIP3 H247692 11.436 2.034 19.375 -0.9851 -1.4101 1.0138 45877TIP3 OH247693 7.691 10.029 21.659 -0.2954 0.2550 0.5176 45877TIP3 H147694 7.606 10.043 21.700 -0.5136 -2.3786 1.1080 45877TIP3 H247695 7.754 10.044 21.729 -0.4804 -0.9638 0.9609 45878TIP3 OH247696 7.605 9.310 20.314 -0.1061 -0.4225 0.0400 45878TIP3 H147697 7.628 9.243 20.378 1.2775 -0.2918 -0.2911 45878TIP3 H247698 7.541 9.267 20.257 -1.1747 -0.6166 1.3199 45879TIP3 OH247699 8.634 3.272 19.612 -0.2081 -0.0137 0.0127 45879TIP3 H147700 8.702 3.225 19.564 -0.1468 -0.1878 0.2679 45879TIP3 H247701 8.644 3.243 19.703 -0.5034 0.0995 0.0831 45880TIP3 OH247702 5.127 0.173 22.351 -0.2206 -0.3964 -0.1564 45880TIP3 H147703 5.097 0.239 22.289 0.0981 0.7038 0.8207 45880TIP3 H247704 5.047 0.140 22.392 -0.3138 0.0647 0.0262 45881TIP3 OH247705 8.602 2.124 20.185 0.1964 0.0825 0.3941 45881TIP3 H147706 8.652 2.077 20.252 -1.0273 -0.0462 1.2439 45881TIP3 H247707 8.587 2.211 20.222 1.6974 0.9153 -0.8122 45882TIP3 OH247708 3.087 1.920 21.348 0.8999 0.0051 0.1582 45882TIP3 H147709 3.158 1.901 21.287 1.9118 -1.1335 1.6183 45882TIP3 H247710 3.084 2.015 21.352 1.2945 0.0912 -1.0851 45883TIP3 OH247711 2.145 9.168 2.653 -0.0378 -0.1693 -0.0043 45883TIP3 H147712 2.236 9.195 2.668 -0.3388 1.0482 -0.3019 45883TIP3 H247713 2.108 9.159 2.741 0.4156 -0.8688 0.1244 45884TIP3 OH247714 2.248 10.341 0.396 0.5710 -0.1769 -0.0696 45884TIP3 H147715 2.274 10.331 0.487 0.6976 -0.2284 -0.1101 45884TIP3 H247716 2.227 10.434 0.386 1.3315 -0.0047 -0.1825 45885TIP3 OH247717 4.960 4.125 3.118 -0.3685 -0.2598 -0.6827 45885TIP3 H147718 5.021 4.064 3.160 -0.9038 0.1609 0.7694 45885TIP3 H247719 4.889 4.136 3.181 -0.2522 1.9142 -0.8526 45886TIP3 OH247720 5.761 4.866 19.110 0.1061 0.1446 -0.0369 45886TIP3 H147721 5.785 4.915 19.031 -0.2915 -1.9733 -1.5570 45886TIP3 H247722 5.827 4.891 19.175 1.5519 0.5532 -1.5967 45887TIP3 OH247723 7.655 0.811 2.131 0.4114 -0.4055 0.3478 45887TIP3 H147724 7.672 0.732 2.079 -2.9966 -1.0781 -0.0066 45887TIP3 H247725 7.715 0.876 2.095 0.3503 -1.6966 -2.4099 45888TIP3 OH247726 0.424 8.935 18.948 0.3966 0.3490 0.3212 45888TIP3 H147727 0.393 8.939 18.857 0.8325 0.0283 0.1594 45888TIP3 H247728 0.349 8.966 18.999 -0.2222 -0.4531 -0.0680 45889TIP3 OH247729 3.160 9.774 2.224 -0.6047 -0.8394 -0.3529 45889TIP3 H147730 3.149 9.834 2.297 0.7392 0.6377 -1.3047 45889TIP3 H247731 3.081 9.785 2.171 -0.4024 0.0586 -0.4782 45890TIP3 OH247732 2.277 10.026 21.637 0.7733 0.2610 -0.3514 45890TIP3 H147733 2.336 10.009 21.711 0.6943 -1.9321 -0.7053 45890TIP3 H247734 2.218 9.950 21.637 -0.5523 1.2501 -1.4234 45891TIP3 OH247735 2.197 4.645 3.414 -0.0920 -0.3115 -0.1792 45891TIP3 H147736 2.152 4.728 3.403 0.9154 0.4428 1.0217 45891TIP3 H247737 2.151 4.584 3.357 -0.6462 1.1436 -1.3442 45892TIP3 OH247738 8.753 4.403 2.017 -0.4437 -0.2986 0.6931 45892TIP3 H147739 8.788 4.372 1.933 -0.1631 0.2867 0.5879 45892TIP3 H247740 8.723 4.492 1.998 -2.3505 -0.9124 0.6811 45893TIP3 OH247741 1.932 5.509 21.800 0.2861 -0.4824 0.0987 45893TIP3 H147742 1.907 5.538 21.888 -1.1564 2.0499 -1.0508 45893TIP3 H247743 1.851 5.474 21.763 1.2873 -3.3594 0.3131 45894TIP3 OH247744 3.341 3.559 22.084 -0.2261 0.3897 -0.2260 45894TIP3 H147745 3.301 3.484 22.039 1.4830 -0.4613 -0.4021 45894TIP3 H247746 3.409 3.590 22.024 -0.8551 2.0942 -0.1317 45895TIP3 OH247747 7.762 2.589 20.263 -0.5120 -0.1925 0.3225 45895TIP3 H147748 7.701 2.593 20.337 1.6907 1.0596 2.2229 45895TIP3 H247749 7.844 2.559 20.302 0.4001 -0.7714 -1.9032 45896TIP3 OH247750 5.882 6.416 4.265 0.2407 0.3536 -0.5847 45896TIP3 H147751 5.870 6.414 4.360 -0.3680 0.1409 -0.6642 45896TIP3 H247752 5.878 6.508 4.241 1.4222 0.5004 -0.2801 45897TIP3 OH247753 8.694 6.195 19.340 -0.0050 -0.5035 0.1394 45897TIP3 H147754 8.682 6.290 19.328 -0.7490 -0.5468 0.4771 45897TIP3 H247755 8.606 6.159 19.336 0.0373 -0.9437 1.9451 45898TIP3 OH247756 4.365 0.370 19.121 -0.1871 0.3302 -0.3278 45898TIP3 H147757 4.430 0.429 19.085 -1.0153 1.0616 -0.6531 45898TIP3 H247758 4.393 0.283 19.093 1.0184 0.5536 0.1156 45899TIP3 OH247759 7.226 0.029 19.802 -0.3061 -0.0619 0.3124 45899TIP3 H147760 7.263 0.097 19.746 -0.2962 -1.0242 -0.8968 45899TIP3 H247761 7.165 -0.018 19.745 -1.1724 -0.3548 1.4448 45900TIP3 OH247762 2.982 11.109 0.917 -0.0318 0.0874 0.2346 45900TIP3 H147763 3.065 11.153 0.935 -0.4438 2.6106 -3.0881 45900TIP3 H247764 2.915 11.175 0.934 -1.2459 -1.1831 0.6602 45901TIP3 OH247765 10.778 1.042 22.116 -0.2430 0.0326 0.0320 45901TIP3 H147766 10.747 1.049 22.206 2.6857 1.5038 1.0881 45901TIP3 H247767 10.772 1.131 22.082 -0.1273 -0.2607 -0.7723 45902TIP3 OH247768 1.096 10.810 20.937 -0.1404 0.3294 0.0414 45902TIP3 H147769 1.170 10.783 20.882 0.3826 -1.5105 1.5678 45902TIP3 H247770 1.122 10.895 20.972 1.0018 -0.0388 0.1110 45903TIP3 OH247771 0.882 7.150 20.190 -0.1604 -0.0110 -0.1383 45903TIP3 H147772 0.807 7.206 20.169 0.8739 1.0993 -1.0447 45903TIP3 H247773 0.887 7.088 20.118 0.6687 0.8898 -0.8847 45904TIP3 OH247774 0.790 8.251 20.961 0.4032 0.6429 0.6871 45904TIP3 H147775 0.813 8.332 20.915 1.5096 1.4294 2.5056 45904TIP3 H247776 0.712 8.273 21.011 -1.3132 -0.4629 -1.3635 45905TIP3 OH247777 0.093 7.417 1.853 -0.2055 0.0088 0.0428 45905TIP3 H147778 0.163 7.476 1.824 0.3930 -0.9546 -0.5394 45905TIP3 H247779 0.021 7.475 1.877 0.6027 1.0045 0.1504 45906TIP3 OH247780 9.479 10.373 20.708 -0.3615 0.0757 0.1909 45906TIP3 H147781 9.388 10.360 20.681 -0.7848 1.2689 0.9598 45906TIP3 H247782 9.506 10.288 20.741 -0.6382 -0.7446 -1.5759 45907TIP3 OH247783 4.445 7.066 1.920 0.0999 0.6753 -0.0487 45907TIP3 H147784 4.539 7.061 1.935 -0.3390 -0.7031 2.8213 45907TIP3 H247785 4.421 6.979 1.889 -0.1851 1.2473 -1.5427 45908TIP3 OH247786 1.236 5.167 19.091 -0.7423 0.0501 -0.1644 45908TIP3 H147787 1.290 5.240 19.120 -1.0286 -0.1418 0.8940 45908TIP3 H247788 1.223 5.113 19.170 0.2212 -1.6423 -1.0931 45909TIP3 OH247789 4.148 5.210 3.658 0.4803 0.3674 0.0770 45909TIP3 H147790 4.233 5.165 3.663 -0.0467 -0.8819 -1.6134 45909TIP3 H247791 4.151 5.273 3.730 3.1821 0.9339 -0.4122 45910TIP3 OH247792 2.336 1.944 0.951 0.2631 0.5608 -0.2355 45910TIP3 H147793 2.307 1.868 1.002 0.6356 1.5983 1.6008 45910TIP3 H247794 2.430 1.951 0.968 0.0278 2.1157 0.6015 45911TIP3 OH247795 1.446 0.754 21.606 0.1905 -0.2271 0.3276 45911TIP3 H147796 1.422 0.841 21.638 -1.4817 -0.8268 0.7495 45911TIP3 H247797 1.427 0.757 21.512 -1.4064 -0.6224 0.6161 45912TIP3 OH247798 8.422 8.340 3.091 0.8683 0.7089 -0.1915 45912TIP3 H147799 8.516 8.327 3.090 0.6665 -1.0856 -0.0711 45912TIP3 H247800 8.397 8.348 2.999 1.0987 0.8275 -0.2425 45913TIP3 OH247801 4.363 8.980 19.405 -0.4575 -0.1671 -0.3084 45913TIP3 H147802 4.382 9.009 19.315 -1.6706 0.5049 -0.3656 45913TIP3 H247803 4.390 9.054 19.459 -0.5787 -0.2068 -0.1949 45914TIP3 OH247804 7.768 9.903 19.040 -0.0585 -0.4163 -0.3708 45914TIP3 H147805 7.688 9.950 19.062 -0.5557 -1.0920 -0.6930 45914TIP3 H247806 7.825 9.969 19.001 -0.2542 0.1812 0.3415 45915TIP3 OH247807 3.783 3.061 1.350 -0.1666 -0.2300 0.4786 45915TIP3 H147808 3.838 3.136 1.330 -1.2055 0.6756 0.9008 45915TIP3 H247809 3.716 3.095 1.409 0.3364 -1.8629 2.1011 45916TIP3 OH247810 6.555 11.288 21.536 -0.2555 -0.5427 -0.3023 45916TIP3 H147811 6.521 11.316 21.451 4.4360 -0.7380 -2.5482 45916TIP3 H247812 6.595 11.203 21.518 1.6528 -0.1716 1.8193 45917TIP3 OH247813 3.704 1.621 3.086 -0.4433 0.2254 -0.0186 45917TIP3 H147814 3.641 1.566 3.133 -0.5258 0.2088 -0.1459 45917TIP3 H247815 3.703 1.586 2.997 -1.5879 1.3359 -0.4772 45918TIP3 OH247816 1.754 2.893 20.321 0.2753 -0.1549 0.4822 45918TIP3 H147817 1.679 2.903 20.263 0.6006 1.4290 0.2946 45918TIP3 H247818 1.814 2.835 20.272 -0.7933 -1.4592 0.6544 45919TIP3 OH247819 5.742 4.599 18.997 -0.4237 -0.0477 -0.0876 45919TIP3 H147820 5.701 4.520 19.034 -0.9605 0.2336 -0.0781 45919TIP3 H247821 5.718 4.669 19.058 -1.5255 0.4718 -1.0735 45920TIP3 OH247822 2.561 0.184 21.733 -0.2872 0.3998 -0.1209 45920TIP3 H147823 2.651 0.195 21.764 -0.0928 2.0754 -1.1356 45920TIP3 H247824 2.571 0.151 21.644 -0.6166 1.6331 -0.6360 45921TIP3 OH247825 10.507 6.247 2.226 0.1327 0.2970 0.5719 45921TIP3 H147826 10.477 6.229 2.316 0.0757 -0.8219 0.3411 45921TIP3 H247827 10.427 6.246 2.174 -0.0426 2.4967 0.7032 45922TIP3 OH247828 9.092 5.513 2.656 0.1914 0.2804 -0.1887 45922TIP3 H147829 9.059 5.554 2.576 0.1234 1.8422 0.6033 45922TIP3 H247830 9.109 5.586 2.715 -2.8115 -0.9148 2.4353 45923TIP3 OH247831 0.559 2.859 3.118 -0.2643 0.2400 -0.3637 45923TIP3 H147832 0.578 2.783 3.174 1.4282 0.0525 -1.1300 45923TIP3 H247833 0.476 2.837 3.077 -0.4492 -0.6123 0.4202 45924TIP3 OH247834 9.624 10.063 22.463 -0.7832 -0.0016 -0.2360 45924TIP3 H147835 9.633 10.152 22.430 -0.2288 0.4431 1.0593 45924TIP3 H247836 9.687 10.012 22.412 0.8139 0.8739 0.8042 45925TIP3 OH247837 6.877 9.409 19.285 -0.3133 0.2679 -0.0044 45925TIP3 H147838 6.957 9.413 19.233 -0.7596 0.9090 -0.6688 45925TIP3 H247839 6.807 9.419 19.221 -0.8415 2.3810 0.8009 45926TIP3 OH247840 7.703 8.153 20.939 0.4297 -0.0146 1.1823 45926TIP3 H147841 7.786 8.195 20.964 0.1874 -0.3619 2.6506 45926TIP3 H247842 7.636 8.219 20.959 0.2904 0.0168 0.6243 45927TIP3 OH247843 6.016 3.930 18.648 -0.3393 -0.7259 0.0617 45927TIP3 H147844 5.965 3.975 18.580 -1.7672 -1.2091 0.7724 45927TIP3 H247845 6.023 3.840 18.617 0.9903 -0.4446 -0.5130 45928TIP3 OH247846 2.646 4.984 20.617 0.1507 0.3894 0.3848 45928TIP3 H147847 2.584 4.921 20.580 0.2083 -0.1572 1.1799 45928TIP3 H247848 2.632 5.064 20.567 -0.3050 -0.1011 -0.2926 45929TIP3 OH247849 4.222 4.410 20.567 0.1762 0.1151 -0.5072 45929TIP3 H147850 4.227 4.324 20.608 1.7375 -0.5625 -2.0160 45929TIP3 H247851 4.229 4.472 20.640 -0.8873 -0.9908 0.5827 45930TIP3 OH247852 8.366 1.634 1.285 0.0527 -1.0883 0.3926 45930TIP3 H147853 8.321 1.557 1.249 0.0353 -0.7370 -0.3495 45930TIP3 H247854 8.302 1.705 1.279 1.2259 -0.1639 -2.3008 45931TIP3 OH247855 1.082 3.026 1.521 0.0382 0.0008 0.3474 45931TIP3 H147856 1.166 3.062 1.494 0.0335 -0.6275 -0.5248 45931TIP3 H247857 1.027 3.030 1.443 -0.6859 0.2037 0.8465 45932TIP3 OH247858 11.026 8.508 1.352 -0.3409 0.1137 0.1117 45932TIP3 H147859 10.958 8.502 1.284 0.2285 -1.4907 -0.3539 45932TIP3 H247860 11.042 8.418 1.378 1.1887 0.5163 0.6494 45933TIP3 OH247861 1.232 0.933 19.990 0.5382 0.1733 -0.6103 45933TIP3 H147862 1.248 1.024 20.018 2.8203 0.1997 -1.7360 45933TIP3 H247863 1.151 0.937 19.940 1.0223 1.7783 -1.3275 45934TIP3 OH247864 11.199 3.930 0.615 0.0362 -0.2966 0.1993 45934TIP3 H147865 11.108 3.953 0.634 -0.3167 -2.4417 1.3740 45934TIP3 H247866 11.250 3.986 0.674 -0.6366 -0.5658 1.0522 45935TIP3 OH247867 7.567 7.821 21.553 0.4443 -0.2233 0.6518 45935TIP3 H147868 7.598 7.895 21.499 -1.0625 0.8577 1.1906 45935TIP3 H247869 7.562 7.748 21.492 1.3995 0.2636 -0.0433 45936TIP3 OH247870 6.593 5.357 22.229 -0.1416 0.4074 -0.2613 45936TIP3 H147871 6.639 5.352 22.312 -0.4011 2.1533 0.0454 45936TIP3 H247872 6.502 5.339 22.251 -0.3564 1.7013 0.0358 45937TIP3 OH247873 10.798 8.503 2.072 0.7106 -0.8502 -0.0961 45937TIP3 H147874 10.875 8.474 2.022 2.0745 0.6767 0.9807 45937TIP3 H247875 10.777 8.589 2.035 -0.1165 -1.0021 0.0114 45938TIP3 OH247876 0.143 11.560 20.175 0.3097 0.0320 0.3657 45938TIP3 H147877 0.174 11.502 20.106 1.9881 0.8206 0.4118 45938TIP3 H247878 0.057 11.591 20.145 0.9283 0.2131 -1.2798 45939TIP3 OH247879 8.198 2.294 0.473 -0.1172 -0.4012 0.3260 45939TIP3 H147880 8.191 2.199 0.467 0.1397 -0.3309 -2.0972 45939TIP3 H247881 8.116 2.327 0.436 0.4773 0.3068 -0.4049 45940TIP3 OH247882 9.882 11.315 21.763 0.2635 -0.1195 0.1808 45940TIP3 H147883 9.843 11.308 21.676 -1.5204 -0.3330 0.9513 45940TIP3 H247884 9.883 11.225 21.796 0.9211 -0.0391 0.3935 45941TIP3 OH247885 4.319 10.786 2.383 0.0933 -0.4966 -0.6570 45941TIP3 H147886 4.254 10.718 2.368 -0.8607 0.0823 0.6743 45941TIP3 H247887 4.310 10.844 2.307 0.8895 -1.7972 -1.7778 45942TIP3 OH247888 1.161 8.685 2.935 0.4132 0.0402 0.1725 45942TIP3 H147889 1.222 8.628 2.888 1.4999 1.0183 0.3355 45942TIP3 H247890 1.218 8.737 2.992 -0.4767 1.6282 -0.3426 45943TIP3 OH247891 2.098 8.294 20.218 -0.4154 -0.3517 -0.3985 45943TIP3 H147892 2.017 8.287 20.269 0.1117 -0.0161 0.5244 45943TIP3 H247893 2.150 8.219 20.247 -0.0427 -0.0615 -0.3089 45944TIP3 OH247894 1.642 2.027 1.459 -0.5422 0.0650 0.0321 45944TIP3 H147895 1.561 2.054 1.502 -0.6087 0.5080 -0.3646 45944TIP3 H247896 1.616 1.999 1.372 -0.1059 1.6356 -0.6380 45945TIP3 OH247897 3.872 6.701 0.424 0.4038 0.5204 -0.2812 45945TIP3 H147898 3.797 6.644 0.409 -0.4067 1.6284 -0.5616 45945TIP3 H247899 3.948 6.648 0.402 -0.3561 -0.2873 -0.9885 45946TIP3 OH247900 6.191 2.874 19.543 0.0242 -0.5942 -0.2933 45946TIP3 H147901 6.233 2.883 19.457 0.4274 -1.8313 -0.2430 45946TIP3 H247902 6.255 2.826 19.596 0.1351 0.8775 0.9810 45947TIP3 OH247903 8.604 2.393 20.332 0.0451 0.0718 -0.3409 45947TIP3 H147904 8.569 2.385 20.421 -0.4258 0.5330 -0.4849 45947TIP3 H247905 8.535 2.435 20.282 1.1698 1.9574 -0.3991 45948TIP3 OH247906 7.074 0.217 20.783 -0.5939 -0.2082 -0.0445 45948TIP3 H147907 7.140 0.151 20.803 0.1593 0.0513 -1.5160 45948TIP3 H247908 6.999 0.167 20.750 0.0916 -0.3480 -1.4554 45949TIP3 OH247909 4.055 11.267 1.445 -0.6092 0.5372 0.6428 45949TIP3 H147910 4.088 11.317 1.520 0.0014 2.3416 -0.7454 45949TIP3 H247911 4.002 11.197 1.484 1.0567 0.3756 2.7866 45950TIP3 OH247912 4.721 8.945 0.650 0.0865 0.3170 -0.5633 45950TIP3 H147913 4.706 8.851 0.646 0.0532 0.2574 0.6028 45950TIP3 H247914 4.637 8.984 0.623 0.3145 0.0331 -1.7338 45951TIP3 OH247915 2.011 2.612 19.741 0.2911 0.4112 0.5095 45951TIP3 H147916 2.087 2.591 19.794 -0.1273 0.2983 1.0647 45951TIP3 H247917 2.045 2.615 19.651 1.0156 0.7116 0.7887 45952TIP3 OH247918 8.551 8.248 2.166 -0.0584 -0.1054 -0.3090 45952TIP3 H147919 8.549 8.311 2.094 -0.7220 -0.2521 -0.4239 45952TIP3 H247920 8.476 8.191 2.150 -0.0360 -0.3252 0.3365 45953TIP3 OH247921 2.401 3.880 0.491 -0.1845 -0.7855 0.1936 45953TIP3 H147922 2.381 3.971 0.511 -0.5475 -0.8415 0.1037 45953TIP3 H247923 2.472 3.884 0.427 -0.5109 -0.5503 -0.1632 45954TIP3 OH247924 0.159 1.190 4.272 0.5436 -0.0060 0.6556 45954TIP3 H147925 0.082 1.136 4.255 0.9339 -0.0931 -1.0702 45954TIP3 H247926 0.124 1.275 4.295 -0.0699 -0.3381 0.9738 45955TIP3 OH247927 9.843 11.181 20.959 -0.4275 0.0138 0.0955 45955TIP3 H147928 9.759 11.216 20.928 -0.7751 -1.3262 -0.5697 45955TIP3 H247929 9.905 11.252 20.947 -1.0036 0.2592 -1.6460 45956TIP3 OH247930 2.654 2.868 2.628 -0.0806 -0.1367 -0.1633 45956TIP3 H147931 2.576 2.861 2.683 -0.6427 0.7722 -0.8164 45956TIP3 H247932 2.694 2.782 2.632 -1.3777 -0.7606 -0.1908 45957TIP3 OH247933 4.159 10.971 1.387 0.2249 -0.2598 0.3739 45957TIP3 H147934 4.124 10.958 1.475 0.1297 0.1479 0.3971 45957TIP3 H247935 4.232 11.032 1.399 0.3018 -0.3146 0.1883 45958TIP3 OH247936 11.029 6.066 19.420 0.5333 0.1270 -0.2098 45958TIP3 H147937 10.954 6.068 19.480 -0.2969 1.5623 -1.2272 45958TIP3 H247938 11.102 6.098 19.472 0.4735 -1.2052 0.7750 45959TIP3 OH247939 7.303 1.505 19.477 -0.1897 0.3168 -0.3472 45959TIP3 H147940 7.258 1.427 19.508 -1.4180 1.3305 0.5096 45959TIP3 H247941 7.256 1.529 19.397 0.0182 0.3234 -0.4678 45960TIP3 OH247942 10.002 7.243 0.520 -0.2816 -0.0959 -0.8680 45960TIP3 H147943 9.906 7.248 0.527 -0.2540 -1.3914 1.1707 45960TIP3 H247944 10.032 7.332 0.542 -1.0030 0.3955 -1.7978 45961TIP3 OH247945 4.074 10.535 20.043 0.2045 -0.0411 0.0925 45961TIP3 H147946 4.009 10.556 19.977 0.4344 0.0430 -0.1086 45961TIP3 H247947 4.041 10.575 20.123 0.0663 0.0943 -0.0324 45962TIP3 OH247948 0.914 9.629 0.616 -0.6769 -0.0435 0.1011 45962TIP3 H147949 0.823 9.658 0.622 -0.6539 -0.0767 0.7001 45962TIP3 H247950 0.960 9.681 0.682 -0.3650 -0.3937 0.1619 45963TIP3 OH247951 7.503 11.385 20.809 0.0614 -0.0458 0.1914 45963TIP3 H147952 7.472 11.388 20.718 0.5877 -1.8445 -0.0865 45963TIP3 H247953 7.592 11.420 20.806 -0.6929 2.0057 0.4288 45964TIP3 OH247954 2.470 3.507 0.970 0.9586 -0.5971 -0.6010 45964TIP3 H147955 2.548 3.531 0.920 0.7935 -0.5180 -0.8222 45964TIP3 H247956 2.432 3.590 0.996 -0.1004 -0.5682 -2.1201 45965TIP3 OH247957 4.344 11.462 19.528 -0.2462 0.5125 -0.3710 45965TIP3 H147958 4.305 11.485 19.443 0.1953 -0.9612 -1.0106 45965TIP3 H247959 4.293 11.511 19.592 -1.1664 0.9730 -1.4216 45966TIP3 OH247960 0.349 1.453 20.530 0.0666 0.0006 -0.3976 45966TIP3 H147961 0.398 1.449 20.448 1.9854 0.6048 0.6621 45966TIP3 H247962 0.288 1.379 20.525 0.3814 -0.1916 -2.1853 45967TIP3 OH247963 10.198 2.354 0.537 -0.3240 0.1056 0.2175 45967TIP3 H147964 10.286 2.348 0.572 0.1077 0.8498 -0.7035 45967TIP3 H247965 10.200 2.302 0.457 -1.1357 -1.0873 0.9441 45968TIP3 OH247966 4.174 9.422 19.518 -0.0325 0.1187 -0.6332 45968TIP3 H147967 4.205 9.427 19.608 -1.4709 0.3560 -0.1114 45968TIP3 H247968 4.237 9.366 19.473 0.8731 0.2414 0.4388 45969TIP3 OH247969 2.901 1.071 22.056 0.1157 -0.3762 0.3891 45969TIP3 H147970 2.886 0.979 22.078 -1.4263 0.0093 1.0625 45969TIP3 H247971 2.919 1.113 22.140 1.6780 -0.1940 -0.0147 45970TIP3 OH247972 9.388 6.438 20.058 0.0698 -0.6409 -0.4787 45970TIP3 H147973 9.414 6.358 20.013 0.3585 0.1112 -1.6752 45970TIP3 H247974 9.427 6.509 20.007 -1.9110 0.3772 -0.6564 45971TIP3 OH247975 7.361 8.328 21.827 0.0685 0.4635 0.4503 45971TIP3 H147976 7.414 8.372 21.760 -1.0507 -0.2184 -0.9363 45971TIP3 H247977 7.353 8.238 21.795 -2.2032 0.6323 0.4079 45972TIP3 OH247978 1.414 4.985 0.480 -0.2354 0.3484 0.2902 45972TIP3 H147979 1.346 4.947 0.425 -1.1609 1.5834 0.5414 45972TIP3 H247980 1.374 4.990 0.567 0.8585 -0.6699 0.8745 45973TIP3 OH247981 10.230 4.661 3.204 0.2720 -0.3389 0.1643 45973TIP3 H147982 10.163 4.594 3.211 -0.0303 -0.2648 -1.4924 45973TIP3 H247983 10.237 4.699 3.291 -2.3340 0.1120 0.2375 45974TIP3 OH247984 3.848 9.527 0.257 0.0826 -0.3877 -0.1560 45974TIP3 H147985 3.789 9.534 0.183 -0.8911 0.6332 0.6850 45974TIP3 H247986 3.932 9.559 0.223 -0.8332 2.0940 -0.3343 45975TIP3 OH247987 5.879 2.272 22.098 0.0620 -0.0109 0.3491 45975TIP3 H147988 5.838 2.327 22.031 0.4955 -0.1061 0.0026 45975TIP3 H247989 5.960 2.241 22.058 0.7136 0.5402 1.1829 45976TIP3 OH247990 9.148 9.454 21.044 0.7168 -0.1546 0.2912 45976TIP3 H147991 9.229 9.418 21.007 1.6318 0.1640 1.9061 45976TIP3 H247992 9.169 9.544 21.067 -0.5975 0.4423 -0.7221 45977TIP3 OH247993 0.271 2.711 19.710 0.2227 -0.7999 0.7388 45977TIP3 H147994 0.317 2.713 19.794 -1.8209 1.5539 1.9439 45977TIP3 H247995 0.179 2.725 19.733 -0.1484 2.3309 -1.9885 45978TIP3 OH247996 8.288 1.804 20.106 -0.2729 -0.1990 0.1239 45978TIP3 H147997 8.355 1.845 20.051 0.5332 -2.1798 -0.4488 45978TIP3 H247998 8.263 1.725 20.059 -1.9009 -0.3183 1.1037 45979TIP3 OH247999 2.807 3.912 20.297 -0.1376 -0.3027 0.0627 45979TIP3 H148000 2.893 3.907 20.340 -0.1406 1.4918 0.3797 45979TIP3 H248001 2.814 3.989 20.241 -1.5189 -0.1891 0.0245 45980TIP3 OH248002 1.935 8.836 21.180 -0.7193 0.3740 0.1212 45980TIP3 H148003 1.881 8.767 21.218 0.1844 -0.8299 -0.7540 45980TIP3 H248004 2.025 8.802 21.184 -0.3515 1.1459 -1.0563 45981TIP3 OH248005 7.702 5.370 20.562 -0.4123 0.2623 -0.2936 45981TIP3 H148006 7.715 5.292 20.616 1.0321 0.6387 -0.0552 45981TIP3 H248007 7.709 5.338 20.472 2.3219 0.3577 -0.2141 45982TIP3 OH248008 7.058 5.444 0.623 0.2132 0.3035 -0.8171 45982TIP3 H148009 7.011 5.468 0.703 0.5140 1.1951 -0.8909 45982TIP3 H248010 7.050 5.349 0.618 1.2050 0.0961 0.9105 45983TIP3 OH248011 3.897 9.105 20.882 0.1644 0.2689 0.1302 45983TIP3 H148012 3.978 9.057 20.864 0.5649 1.0876 -0.3361 45983TIP3 H248013 3.841 9.042 20.927 1.0733 -0.3050 0.4920 45984TIP3 OH248014 9.946 8.003 2.495 0.2197 -0.1386 0.8615 45984TIP3 H148015 9.927 7.966 2.581 0.6919 0.3131 1.1622 45984TIP3 H248016 9.884 7.960 2.436 -0.0731 -0.4809 1.4175 45985TIP3 OH248017 7.274 3.908 20.747 0.2044 0.4441 0.1994 45985TIP3 H148018 7.365 3.911 20.720 -0.0234 -1.1574 -0.8771 45985TIP3 H248019 7.224 3.913 20.666 -0.6503 0.5152 0.7069 45986TIP3 OH248020 1.921 0.285 2.014 0.7189 0.2509 -0.2461 45986TIP3 H148021 1.993 0.227 1.989 1.1034 0.6669 -0.1270 45986TIP3 H248022 1.860 0.229 2.061 0.5749 -0.2783 -1.0399 45987TIP3 OH248023 8.785 1.527 18.312 0.1498 0.1556 0.4447 45987TIP3 H148024 8.866 1.545 18.359 0.4285 1.6143 -0.5307 45987TIP3 H248025 8.721 1.588 18.351 -0.4953 -0.9552 1.1848 45988TIP3 OH248026 4.294 9.492 1.916 0.2681 0.2526 -0.3304 45988TIP3 H148027 4.312 9.472 2.007 -2.0901 -1.7438 -0.1774 45988TIP3 H248028 4.293 9.587 1.911 -0.9457 0.4330 2.0732 45989TIP3 OH248029 0.998 7.566 18.748 -0.0843 0.4027 -0.5211 45989TIP3 H148030 1.030 7.617 18.673 -0.7445 0.6407 -0.6487 45989TIP3 H248031 0.903 7.564 18.736 -0.2237 0.6898 0.4705 45990TIP3 OH248032 5.347 6.166 1.094 0.5696 -0.5275 -0.5540 45990TIP3 H148033 5.285 6.238 1.090 0.2352 -0.7920 -0.1549 45990TIP3 H248034 5.301 6.092 1.053 -0.4741 -1.5109 2.1907 45991TIP3 OH248035 3.125 1.349 0.497 0.9542 0.1041 -0.1282 45991TIP3 H148036 3.202 1.334 0.442 0.3808 1.4191 -1.3562 45991TIP3 H248037 3.105 1.442 0.486 -0.6706 -0.1510 0.3558 45992TIP3 OH248038 0.341 8.128 0.197 -0.0581 -0.0662 0.4751 45992TIP3 H148039 0.278 8.126 0.125 0.4357 1.1100 -0.0044 45992TIP3 H248040 0.332 8.215 0.235 1.5313 0.2753 0.1552 45993TIP3 OH248041 0.422 2.711 0.732 -0.7019 0.4302 -0.1565 45993TIP3 H148042 0.382 2.632 0.767 1.5393 -0.1348 1.3843 45993TIP3 H248043 0.419 2.774 0.804 -1.5014 1.4142 -1.0128 45994TIP3 OH248044 6.974 2.609 21.584 0.4419 -0.0036 -0.5336 45994TIP3 H148045 6.992 2.699 21.610 0.7300 -0.9204 2.8355 45994TIP3 H248046 6.880 2.606 21.570 -0.4302 -0.0555 4.0010 45995TIP3 OH248047 5.601 7.164 19.112 -0.6734 0.3646 0.0702 45995TIP3 H148048 5.595 7.156 19.207 -1.1237 0.5318 0.0611 45995TIP3 H248049 5.607 7.074 19.080 -2.5156 0.1760 0.1477 45996TIP3 OH248050 11.240 2.640 19.535 -0.0876 0.2333 0.1400 45996TIP3 H148051 11.234 2.653 19.441 -0.5582 -1.5309 -0.1066 45996TIP3 H248052 11.154 2.605 19.560 0.0933 0.5071 1.1987 45997TIP3 OH248053 9.828 7.991 21.900 0.0082 -0.1578 -0.6746 45997TIP3 H148054 9.886 8.045 21.953 1.0807 -0.9524 -1.0138 45997TIP3 H248055 9.871 7.985 21.814 0.1117 -1.8148 -0.5477 45998TIP3 OH248056 9.948 5.568 19.420 0.1059 0.3660 -0.0390 45998TIP3 H148057 10.018 5.517 19.378 -1.4870 0.4483 -3.0800 45998TIP3 H248058 9.867 5.526 19.391 -1.1833 1.2258 2.0967 45999TIP3 OH248059 5.401 6.882 2.473 0.0631 0.3020 0.4827 45999TIP3 H148060 5.460 6.957 2.461 -0.0900 0.9474 3.1479 45999TIP3 H248061 5.313 6.920 2.464 0.0064 0.1812 0.5336 46000TIP3 OH248062 10.629 6.693 18.439 0.3473 -0.2335 -0.7024 46000TIP3 H148063 10.639 6.759 18.370 -0.0935 0.0450 -0.5042 46000TIP3 H248064 10.704 6.635 18.427 0.4242 -0.0315 -1.2460 46001TIP3 OH248065 2.128 3.650 20.436 -0.4143 -0.1892 -0.6071 46001TIP3 H148066 2.172 3.631 20.519 0.0819 -0.5903 -0.9523 46001TIP3 H248067 2.090 3.737 20.448 -1.7830 -0.9162 0.6322 46002TIP3 OH248068 5.773 2.467 3.110 -0.6679 0.2062 0.2302 46002TIP3 H148069 5.861 2.488 3.078 -1.3430 0.8429 -1.3517 46002TIP3 H248070 5.769 2.371 3.108 -0.3805 0.2023 -0.8401 46003TIP3 OH248071 7.371 5.670 1.014 -0.1289 0.3634 0.0071 46003TIP3 H148072 7.368 5.751 1.064 -1.7710 0.3957 -0.0726 46003TIP3 H248073 7.448 5.678 0.958 0.1110 1.5551 0.4882 46004TIP3 OH248074 9.287 7.080 0.367 0.4760 -0.1261 0.4494 46004TIP3 H148075 9.206 7.117 0.330 -0.3214 -0.5935 1.6788 46004TIP3 H248076 9.263 7.056 0.457 1.3696 -2.2985 0.1600 46005TIP3 OH248077 0.032 6.994 1.543 -0.3733 0.1377 0.8316 46005TIP3 H148078 0.027 7.085 1.514 0.6979 0.0306 0.2689 46005TIP3 H248079 -0.055 6.976 1.578 -0.6006 1.3763 0.9556 46006TIP3 OH248080 2.999 9.047 1.951 -0.3075 -0.0357 -0.0320 46006TIP3 H148081 2.917 9.080 1.916 -0.8429 -1.2165 0.0688 46006TIP3 H248082 3.066 9.105 1.915 -0.9498 -0.4692 -2.0241 46007TIP3 OH248083 2.541 1.261 2.476 -0.1598 0.1646 0.1948 46007TIP3 H148084 2.515 1.352 2.460 1.4935 0.3558 -1.7151 46007TIP3 H248085 2.632 1.267 2.504 1.0807 -0.9975 -3.1262 46008TIP3 OH248086 1.368 6.083 2.164 0.3237 0.1589 0.1062 46008TIP3 H148087 1.372 6.055 2.256 -0.9407 0.4229 0.2582 46008TIP3 H248088 1.405 6.009 2.115 -0.3242 -0.5960 0.7246 46009TIP3 OH248089 11.103 8.898 22.426 0.8231 -0.4096 -0.1530 46009TIP3 H148090 11.022 8.848 22.438 0.2233 0.5826 0.0777 46009TIP3 H248091 11.157 8.843 22.370 -0.4250 -0.6543 -1.1795 46010TIP3 OH248092 10.814 1.433 18.819 -0.6467 0.6681 -0.0925 46010TIP3 H148093 10.853 1.509 18.776 0.2496 0.9650 1.1748 46010TIP3 H248094 10.792 1.373 18.748 0.4505 1.2895 -0.9884 46011TIP3 OH248095 8.019 3.386 0.574 0.2696 0.2099 -0.2355 46011TIP3 H148096 8.021 3.290 0.571 0.1057 0.2381 -1.8445 46011TIP3 H248097 8.036 3.414 0.484 -1.3279 1.6726 -0.1449 46012TIP3 OH248098 1.327 6.420 1.289 0.1088 -0.3356 0.0488 46012TIP3 H148099 1.355 6.372 1.211 -0.8821 -0.7859 -0.0382 46012TIP3 H248100 1.290 6.502 1.255 -1.6225 -1.1302 -0.0898 46013TIP3 OH248101 1.320 3.521 1.338 -0.3714 -0.2084 -0.5742 46013TIP3 H148102 1.360 3.607 1.351 -0.9271 0.3018 -2.0081 46013TIP3 H248103 1.390 3.459 1.359 -0.0539 0.5667 0.7868 46014TIP3 OH248104 2.755 8.306 20.377 0.1989 0.8276 -0.1589 46014TIP3 H148105 2.669 8.284 20.341 0.0734 2.7255 -1.1295 46014TIP3 H248106 2.739 8.317 20.471 0.1252 -2.1383 0.2871 46015TIP3 OH248107 0.207 7.728 21.381 0.5644 0.0735 -0.7259 46015TIP3 H148108 0.269 7.781 21.432 0.4001 0.2044 -0.6593 46015TIP3 H248109 0.213 7.640 21.420 0.8699 0.0304 -0.8656 46016TIP3 OH248110 9.903 0.753 20.922 -0.1274 0.2467 -0.1164 46016TIP3 H148111 9.956 0.739 21.001 -1.3433 -1.2876 0.4744 46016TIP3 H248112 9.918 0.845 20.899 2.4308 -0.0014 0.2612 46017TIP3 OH248113 4.337 5.270 2.048 -0.3258 0.5632 -0.2160 46017TIP3 H148114 4.312 5.238 1.961 -0.9519 -0.1574 0.2066 46017TIP3 H248115 4.264 5.327 2.075 -0.4469 0.2682 0.0940 46018TIP3 OH248116 0.176 8.177 2.628 -0.1883 -0.0911 -0.0563 46018TIP3 H148117 0.080 8.184 2.629 -0.1712 0.1582 1.0276 46018TIP3 H248118 0.206 8.253 2.679 0.7108 1.2540 -2.4348 46019TIP3 OH248119 1.862 4.692 0.569 0.5106 0.2088 -0.2147 46019TIP3 H148120 1.941 4.724 0.526 -0.2990 1.0399 -1.1228 46019TIP3 H248121 1.853 4.602 0.538 1.0032 0.1698 -0.2467 46020TIP3 OH248122 7.449 5.269 20.029 0.1467 -0.2570 0.1208 46020TIP3 H148123 7.384 5.215 20.075 -1.1935 -0.4299 -1.8728 46020TIP3 H248124 7.410 5.357 20.028 -0.6564 -0.5856 -2.0523 46021TIP3 OH248125 0.454 9.166 0.647 -0.1874 0.6296 0.1489 46021TIP3 H148126 0.361 9.144 0.643 0.0632 -1.0415 2.0600 46021TIP3 H248127 0.461 9.249 0.599 -2.5683 0.5775 -0.4091 46022TIP3 OH248128 6.957 10.326 21.012 -0.1494 -0.2767 0.0194 46022TIP3 H148129 6.887 10.261 21.015 0.0498 -0.5368 -0.7717 46022TIP3 H248130 6.965 10.357 21.102 -0.3424 -1.2461 0.3818 46023TIP3 OH248131 3.326 8.208 20.096 -0.0852 -0.3962 -0.4361 46023TIP3 H148132 3.257 8.258 20.140 0.8629 -0.3646 1.0389 46023TIP3 H248133 3.292 8.118 20.095 -0.2175 -0.3567 0.1474 46024TIP3 OH248134 8.458 5.419 21.801 0.3541 -0.0926 -0.1945 46024TIP3 H148135 8.471 5.324 21.809 -3.0733 -0.6041 1.2284 46024TIP3 H248136 8.382 5.428 21.743 0.1328 1.7055 0.3192 46025TIP3 OH248137 6.335 7.802 21.103 0.2652 0.1039 -0.1225 46025TIP3 H148138 6.405 7.825 21.041 -0.3073 -0.0157 -0.8283 46025TIP3 H248139 6.380 7.756 21.173 1.0162 0.7448 -0.1577 46026TIP3 OH248140 4.853 0.930 21.146 -0.2687 -0.5075 0.1108 46026TIP3 H148141 4.929 0.889 21.105 -0.4479 -1.7483 0.9490 46026TIP3 H248142 4.856 1.021 21.117 0.7869 -0.8474 -0.9183 46027TIP3 OH248143 6.070 1.605 22.141 0.4503 0.0465 0.0701 46027TIP3 H148144 6.014 1.676 22.172 1.7271 0.6090 1.1946 46027TIP3 H248145 6.019 1.562 22.072 -0.3767 2.0466 -0.6412 46028TIP3 OH248146 5.080 3.643 22.303 0.6266 0.5258 0.5522 46028TIP3 H148147 5.064 3.555 22.337 1.5143 0.3737 0.6097 46028TIP3 H248148 5.176 3.652 22.306 0.5945 1.1841 -0.2077 46029TIP3 OH248149 3.952 7.843 1.759 0.3101 0.0034 -0.1696 46029TIP3 H148150 3.927 7.892 1.681 -3.1605 -1.9801 -0.5161 46029TIP3 H248151 4.020 7.782 1.729 -0.7088 -0.4676 -1.5693 46030TIP3 OH248152 6.095 1.614 21.377 0.0628 -0.7772 0.1269 46030TIP3 H148153 6.090 1.575 21.290 -0.1809 0.3687 -0.3877 46030TIP3 H248154 6.122 1.542 21.434 1.1335 -1.3324 -1.0449 46031TIP3 OH248155 8.031 1.366 0.309 -0.0623 0.4823 0.1935 46031TIP3 H148156 7.948 1.388 0.267 0.2591 -0.7185 -1.1249 46031TIP3 H248157 8.014 1.284 0.355 -0.0999 1.2092 1.5279 46032TIP3 OH248158 2.208 1.480 2.293 -0.1691 0.1001 0.2811 46032TIP3 H148159 2.182 1.394 2.327 0.9866 0.0472 1.0894 46032TIP3 H248160 2.139 1.503 2.230 -0.8568 -1.0987 0.5668 46033TIP3 OH248161 4.079 5.539 0.435 -0.0506 0.4928 0.2296 46033TIP3 H148162 4.102 5.447 0.442 0.3687 0.4793 -1.2168 46033TIP3 H248163 4.125 5.581 0.508 -1.4724 -0.6330 1.8583 46034TIP3 OH248164 10.994 7.702 3.960 -0.3355 0.3541 0.1059 46034TIP3 H148165 10.939 7.643 4.012 -1.0158 0.6667 -0.2396 46034TIP3 H248166 10.989 7.667 3.871 -0.2115 0.5560 0.0191 46035TIP3 OH248167 5.140 2.019 22.376 -0.3839 -0.0891 -0.0739 46035TIP3 H148168 5.055 2.008 22.419 -0.0967 1.3772 0.9709 46035TIP3 H248169 5.199 1.960 22.423 -0.3577 0.5402 0.7028 46036TIP3 OH248170 5.762 7.176 1.884 -0.2332 -0.4208 0.3092 46036TIP3 H148171 5.822 7.229 1.937 -0.4468 -1.0409 1.1984 46036TIP3 H248172 5.679 7.179 1.932 -0.6809 -0.2793 -0.4601 46037TIP3 OH248173 0.251 0.443 21.455 -0.1979 -0.6527 -0.0702 46037TIP3 H148174 0.342 0.419 21.437 -0.3334 -0.7616 -0.6407 46037TIP3 H248175 0.251 0.539 21.453 -0.3373 -0.6635 -1.3841 46038TIP3 OH248176 6.469 0.419 22.178 0.4096 -0.1583 -0.2015 46038TIP3 H148177 6.513 0.480 22.238 -0.3563 0.5653 -0.3619 46038TIP3 H248178 6.478 0.334 22.221 0.3803 0.2605 0.6593 46039TIP3 OH248179 4.172 2.877 22.208 0.1625 -0.3675 0.2685 46039TIP3 H148180 4.249 2.821 22.199 0.5687 0.1701 0.3704 46039TIP3 H248181 4.122 2.838 22.280 1.1523 0.2059 1.2916 46040TIP3 OH248182 2.002 2.229 0.624 -0.2627 -0.3239 -0.5960 46040TIP3 H148183 2.049 2.174 0.687 -1.0919 1.6158 1.8671 46040TIP3 H248184 2.070 2.282 0.583 -0.0040 1.0541 1.4889 46041TIP3 OH248185 10.724 6.653 18.745 -0.8313 -0.4185 -0.2339 46041TIP3 H148186 10.682 6.643 18.660 1.9162 -1.2196 -1.6187 46041TIP3 H248187 10.771 6.736 18.740 -1.4000 0.0051 0.9140 46042TIP3 OH248188 9.788 10.854 2.125 -0.3636 -0.3966 0.0326 46042TIP3 H148189 9.742 10.781 2.084 -0.2109 -0.0759 -0.7262 46042TIP3 H248190 9.806 10.915 2.053 -0.9022 0.6192 0.7290 46043TIP3 OH248191 3.131 0.573 2.807 0.4991 0.5502 0.1968 46043TIP3 H148192 3.093 0.486 2.819 0.9974 0.3238 0.1407 46043TIP3 H248193 3.121 0.616 2.892 -1.4904 1.1484 -0.2699 46044TIP3 OH248194 8.500 1.006 3.041 0.2891 0.5121 0.4397 46044TIP3 H148195 8.481 0.912 3.032 -0.8968 0.8887 -1.4847 46044TIP3 H248196 8.544 1.013 3.126 0.0014 -1.7216 0.8420 46045TIP3 OH248197 6.357 5.899 4.177 -0.4660 -0.0836 -0.0254 46045TIP3 H148198 6.395 5.958 4.242 -0.0874 -0.8944 0.5074 46045TIP3 H248199 6.271 5.936 4.157 -0.9066 -0.2176 1.4982 46046TIP3 OH248200 3.419 10.552 0.449 -0.7491 -0.1698 0.2428 46046TIP3 H148201 3.363 10.546 0.526 -0.5190 0.4316 0.4563 46046TIP3 H248202 3.400 10.638 0.411 0.3999 0.2614 0.6092 46047TIP3 OH248203 9.717 2.232 20.738 -0.6188 -0.4254 0.5236 46047TIP3 H148204 9.631 2.268 20.759 -0.4762 -0.1512 0.6445 46047TIP3 H248205 9.737 2.174 20.811 0.3033 1.2576 1.6980 46048TIP3 OH248206 0.411 3.120 20.342 0.8983 0.2341 -0.0011 46048TIP3 H148207 0.378 3.030 20.353 -1.4730 1.0619 0.1099 46048TIP3 H248208 0.381 3.166 20.421 1.1532 1.3778 -0.5621 46049TIP3 OH248209 4.480 1.411 2.937 -0.1124 0.4564 -0.3943 46049TIP3 H148210 4.474 1.371 3.024 -0.3990 -0.0004 -0.6206 46049TIP3 H248211 4.390 1.414 2.906 -0.2558 2.3884 0.0960 46050TIP3 OH248212 1.206 0.426 19.051 0.3631 -0.4369 -0.0501 46050TIP3 H148213 1.286 0.478 19.057 -0.1106 0.1756 1.4022 46050TIP3 H248214 1.161 0.441 19.134 -0.2649 -2.4187 0.0364 46051TIP3 OH248215 9.447 2.285 19.018 0.1118 0.4117 -0.2983 46051TIP3 H148216 9.461 2.195 18.991 0.6647 0.5332 -0.4214 46051TIP3 H248217 9.352 2.293 19.026 0.1181 -0.7844 1.7887 46052TIP3 OH248218 0.763 1.688 1.905 -0.5096 -0.7143 0.1024 46052TIP3 H148219 0.700 1.717 1.971 -1.7792 -2.7202 -0.1122 46052TIP3 H248220 0.829 1.641 1.955 -1.2417 -1.8589 0.0427 46053TIP3 OH248221 7.741 9.420 1.492 -0.2282 0.1137 0.4749 46053TIP3 H148222 7.819 9.471 1.509 -1.3149 2.0382 -0.0326 46053TIP3 H248223 7.720 9.437 1.400 -0.7181 -1.1612 0.3204 46054TIP3 OH248224 5.005 11.363 21.816 0.1792 -0.7026 -0.3678 46054TIP3 H148225 5.031 11.353 21.908 -0.4931 -2.6874 -0.3467 46054TIP3 H248226 5.050 11.292 21.771 0.1474 -0.0094 -1.5138 46055TIP3 OH248227 5.160 0.954 1.675 0.2692 -0.1289 -0.6166 46055TIP3 H148228 5.188 0.904 1.751 1.6234 -0.5532 -1.3640 46055TIP3 H248229 5.068 0.930 1.663 0.0970 -0.2167 0.7297 46056TIP3 OH248230 3.755 0.396 21.113 0.1219 -0.3840 -0.6823 46056TIP3 H148231 3.763 0.303 21.135 -0.5819 -0.2392 0.2886 46056TIP3 H248232 3.662 0.409 21.095 -0.0845 0.4308 0.7782 46057TIP3 OH248233 0.452 1.620 19.088 0.2725 0.4135 -0.2937 46057TIP3 H148234 0.536 1.577 19.070 0.6159 1.2216 -0.7106 46057TIP3 H248235 0.388 1.550 19.085 1.1333 -0.5542 1.9552 46058TIP3 OH248236 10.960 9.097 0.223 -0.1790 -0.3558 -0.2529 46058TIP3 H148237 11.037 9.044 0.245 0.1201 -1.0070 -2.5991 46058TIP3 H248238 10.932 9.134 0.307 1.5273 -1.6431 0.9690 46059TIP3 OH248239 4.559 6.481 0.738 -0.5803 -0.0564 0.0291 46059TIP3 H148240 4.549 6.551 0.673 -0.3912 -1.1110 -1.1825 46059TIP3 H248241 4.488 6.496 0.801 -1.6112 0.2293 -1.1586 46060TIP3 OH248242 2.037 4.979 20.445 0.4219 0.3116 0.3262 46060TIP3 H148243 1.986 5.057 20.423 1.7247 0.6599 -1.6602 46060TIP3 H248244 2.030 4.923 20.368 0.9132 -0.8023 1.0677 46061TIP3 OH248245 3.252 6.039 12.511 -1.0102 -0.2870 0.6684 46061TIP3 H148246 3.247 5.989 12.430 -0.4450 -0.4043 0.7010 46061TIP3 H248247 3.172 6.093 12.511 -1.0272 -0.3022 0.0494 46062TIP3 OH248248 2.914 3.413 20.935 -0.1923 0.1062 -0.1038 46062TIP3 H148249 2.989 3.355 20.951 -0.8325 -0.5441 0.6351 46062TIP3 H248250 2.854 3.361 20.883 -0.5050 0.3145 0.0417 46063TIP3 OH248251 6.349 4.240 3.623 0.2957 -0.4350 -0.6272 46063TIP3 H148252 6.356 4.325 3.666 1.5219 -1.0472 0.4749 46063TIP3 H248253 6.298 4.257 3.544 1.0930 1.4595 -0.7936 46064TIP3 OH248254 10.617 9.806 3.287 0.3332 -0.5309 0.0442 46064TIP3 H148255 10.549 9.873 3.276 0.5138 -0.5051 -1.0151 46064TIP3 H248256 10.693 9.841 3.240 0.7275 -1.0552 0.2897 46065TIP3 OH248257 7.951 8.368 0.363 -0.1374 0.2780 0.1754 46065TIP3 H148258 8.020 8.334 0.306 0.8223 1.5158 0.5843 46065TIP3 H248259 7.946 8.305 0.435 1.3781 0.7812 0.7448 46066TIP3 OH248260 10.590 7.081 18.941 0.5148 -0.7488 0.3797 46066TIP3 H148261 10.555 7.023 19.008 0.1821 -1.6493 -0.5424 46066TIP3 H248262 10.582 7.031 18.860 -0.0376 0.6840 -0.4958 46067TIP3 OH248263 2.813 4.332 10.971 0.1519 0.0378 -0.3955 46067TIP3 H148264 2.742 4.296 11.024 -1.1533 -0.1284 -2.1699 46067TIP3 H248265 2.773 4.404 10.923 1.3239 0.2566 -1.0833 46068TIP3 OH248266 8.560 3.621 0.701 -0.0613 -0.6006 -0.6875 46068TIP3 H148267 8.466 3.634 0.695 0.0586 0.2773 -0.8929 46068TIP3 H248268 8.576 3.602 0.793 -0.2933 0.6516 -0.3708 46069TIP3 OH248269 1.554 5.893 0.040 0.5949 -0.0218 0.0725 46069TIP3 H148270 1.516 5.949 -0.028 -0.1621 -1.2516 -0.5486 46069TIP3 H248271 1.616 5.950 0.086 -0.5024 1.4647 -0.2163 46070TIP3 OH248272 9.419 10.561 0.100 0.0795 1.0977 -0.1616 46070TIP3 H148273 9.495 10.552 0.158 0.3412 0.1942 -0.6305 46070TIP3 H248274 9.386 10.472 0.089 0.4677 1.1418 -1.9633 46071TIP3 OH248275 3.560 0.560 0.069 -0.0978 -0.2120 -0.1077 46071TIP3 H148276 3.523 0.532 -0.015 -0.9880 -0.7166 0.4375 46071TIP3 H248277 3.484 0.592 0.119 0.5085 0.6418 0.2889 46072TIP3 OH248278 9.572 3.655 20.549 0.8931 -0.2195 0.3449 46072TIP3 H148279 9.476 3.659 20.558 0.8370 1.3181 -0.7011 46072TIP3 H248280 9.591 3.562 20.540 -0.5411 -0.5162 0.1493 46073TIP3 OH248281 3.236 7.127 1.973 -0.8421 0.4823 -0.1013 46073TIP3 H148282 3.196 7.115 2.059 -0.9435 1.2754 -0.0290 46073TIP3 H248283 3.249 7.038 1.939 -2.0564 0.2044 0.1421 46074TIP3 OH248284 10.076 5.647 21.165 1.0599 1.1268 0.1510 46074TIP3 H148285 10.158 5.676 21.125 1.9323 -1.3586 -0.0542 46074TIP3 H248286 10.103 5.603 21.245 -0.0914 0.5723 0.2577 46075TIP3 OH248287 4.416 9.676 0.425 -0.6618 -0.2674 -0.2277 46075TIP3 H148288 4.352 9.719 0.481 -1.7381 1.0210 -2.3130 46075TIP3 H248289 4.488 9.739 0.418 -1.0603 0.0989 -1.1873 46076TIP3 OH248290 10.822 2.132 0.380 0.0486 0.3209 -0.4417 46076TIP3 H148291 10.916 2.115 0.386 0.0883 0.6453 -0.1710 46076TIP3 H248292 10.793 2.078 0.306 0.4084 0.0657 -0.3993 46077TIP3 OH248293 2.341 1.636 8.566 -0.2718 0.1223 -0.2377 46077TIP3 H148294 2.285 1.564 8.536 0.7587 -0.4894 -0.7832 46077TIP3 H248295 2.430 1.608 8.542 0.1592 1.5547 -0.4221 46078TIP3 OH248296 1.466 2.012 3.821 0.8775 -0.9864 0.1034 46078TIP3 H148297 1.400 2.016 3.890 -1.1984 -1.3075 -1.7687 46078TIP3 H248298 1.525 1.941 3.848 0.0637 -1.1606 1.4800 46079TIP3 OH248299 7.260 7.151 22.336 -0.4448 0.5425 0.1704 46079TIP3 H148300 7.245 7.203 22.258 1.2405 1.1960 0.2465 46079TIP3 H248301 7.355 7.140 22.340 -0.6611 -1.5425 0.8139 46080TIP3 OH248302 5.186 2.264 3.295 -0.5154 0.1687 -0.6731 46080TIP3 H148303 5.119 2.203 3.265 -0.1887 -0.5750 0.0727 46080TIP3 H248304 5.168 2.276 3.388 -1.0882 1.8893 -0.9594 46081TIP3 OH248305 6.015 6.499 20.942 0.6396 0.1221 0.5483 46081TIP3 H148306 6.084 6.449 20.898 1.0730 0.4912 0.8091 46081TIP3 H248307 5.941 6.437 20.947 0.6327 0.0163 -0.5381 46082TIP3 OH248308 7.585 9.025 2.909 0.0862 -0.5712 -0.1778 46082TIP3 H148309 7.493 9.000 2.897 -0.2013 0.5071 -0.3978 46082TIP3 H248310 7.596 9.101 2.852 0.8992 -0.2018 0.4524 46083TIP3 OH248311 8.887 3.136 21.643 0.6638 -0.1913 -0.0999 46083TIP3 H148312 8.975 3.173 21.636 0.3431 0.5828 -0.1733 46083TIP3 H248313 8.881 3.075 21.569 1.5489 -1.1680 0.6038 46084TIP3 OH248314 7.455 1.988 21.444 -0.0684 -0.1748 -0.3892 46084TIP3 H148315 7.406 2.004 21.525 2.1632 0.8716 0.8387 46084TIP3 H248316 7.447 1.893 21.430 0.4493 -0.5795 1.7315 46085TIP3 OH248317 11.392 9.992 20.333 0.1854 -0.6161 0.2822 46085TIP3 H148318 11.312 10.004 20.283 1.2823 2.5843 -0.9835 46085TIP3 H248319 11.375 10.034 20.417 0.8874 1.4035 -0.5180 46086TIP3 OH248320 10.678 6.942 18.323 0.1633 0.2734 -0.5162 46086TIP3 H148321 10.699 7.003 18.394 -0.5432 -0.5165 0.3869 46086TIP3 H248322 10.613 6.989 18.271 -1.1300 -0.0581 0.7394 46087TIP3 OH248323 2.372 5.054 21.800 -0.3504 0.0940 0.2106 46087TIP3 H148324 2.412 5.097 21.875 -0.1976 0.0230 0.1714 46087TIP3 H248325 2.304 4.998 21.838 0.2325 -0.5213 0.3641 46088TIP3 OH248326 4.314 9.972 2.187 -0.0432 -0.3994 0.0917 46088TIP3 H148327 4.323 10.004 2.277 -0.2457 -0.4944 0.1448 46088TIP3 H248328 4.220 9.963 2.174 -0.1265 1.2926 -0.7176 46089TIP3 OH248329 5.652 7.942 19.469 -0.5841 -0.3593 0.3899 46089TIP3 H148330 5.693 8.028 19.483 -0.4261 -0.4085 0.2271 46089TIP3 H248331 5.561 7.962 19.448 -0.6892 -0.2560 0.9165 46090TIP3 OH248332 1.684 2.028 0.261 -0.3355 0.4379 0.4064 46090TIP3 H148333 1.738 2.053 0.336 0.2087 0.7618 -0.0885 46090TIP3 H248334 1.704 2.093 0.194 0.2013 -0.6251 -0.4949 46091TIP3 OH248335 8.913 2.399 3.849 0.2271 -0.3493 -0.0405 46091TIP3 H148336 8.871 2.313 3.852 0.0971 -0.2516 1.3718 46091TIP3 H248337 9.007 2.379 3.847 0.2487 -0.5415 1.5703 46092TIP3 OH248338 6.137 6.250 3.146 -0.2868 -0.0835 0.7865 46092TIP3 H148339 6.135 6.206 3.231 -1.9501 -0.1812 0.7258 46092TIP3 H248340 6.088 6.193 3.088 0.8204 -0.0131 -0.2691 46093TIP3 OH248341 9.983 6.518 18.537 -0.0283 0.0763 0.1240 46093TIP3 H148342 9.903 6.476 18.570 -0.1968 1.5387 1.6934 46093TIP3 H248343 10.054 6.469 18.579 -0.1710 0.2409 0.5600 46094TIP3 OH248344 4.073 11.407 0.417 -0.0738 0.5532 -0.2930 46094TIP3 H148345 4.147 11.354 0.443 -0.1304 0.7576 0.3069 46094TIP3 H248346 4.005 11.387 0.482 -0.0598 1.4211 0.0089 46095TIP3 OH248347 6.084 8.007 19.270 -0.1656 -0.6236 0.1775 46095TIP3 H148348 6.085 7.939 19.338 1.8420 -0.1101 0.7223 46095TIP3 H248349 6.021 8.072 19.302 1.0388 -0.1950 1.7969 46096TIP3 OH248350 3.940 10.244 1.249 0.5337 0.1983 0.2080 46096TIP3 H148351 3.969 10.235 1.340 0.9415 1.0030 0.1651 46096TIP3 H248352 4.016 10.279 1.203 -0.8041 3.6896 0.3478 46097TIP3 OH248353 10.972 4.912 22.012 -0.3006 -0.5273 0.1344 46097TIP3 H148354 10.980 4.993 21.962 -1.0339 -0.2760 0.4058 46097TIP3 H248355 11.032 4.923 22.085 -1.0442 0.1553 0.6576 46098TIP3 OH248356 0.544 5.205 0.952 -0.1108 0.0120 0.2527 46098TIP3 H148357 0.629 5.205 0.908 0.0032 -0.9515 0.4549 46098TIP3 H248358 0.549 5.279 1.013 -0.1884 1.2205 -1.1593 46099TIP3 OH248359 4.796 2.129 19.689 -0.3349 -0.1725 0.2423 46099TIP3 H148360 4.783 2.155 19.597 0.9184 -1.8780 -0.4758 46099TIP3 H248361 4.846 2.201 19.727 0.4204 -0.0956 -0.8420 46100TIP3 OH248362 7.623 2.972 20.332 -0.2549 -0.3309 0.1323 46100TIP3 H148363 7.674 2.941 20.257 -1.4010 -1.4960 -0.2206 46100TIP3 H248364 7.686 2.981 20.403 0.6372 -0.4592 -0.6303 46101TIP3 OH248365 1.971 10.012 18.388 0.5829 0.3187 -0.4159 46101TIP3 H148366 1.970 9.996 18.482 1.6181 3.3977 0.2035 46101TIP3 H248367 1.882 9.992 18.360 0.6243 -2.0858 0.8613 46102TIP3 OH248368 9.873 10.303 19.316 -0.2322 -0.1866 0.1170 46102TIP3 H148369 9.842 10.299 19.406 -0.2630 1.1399 0.1755 46102TIP3 H248370 9.800 10.267 19.264 -0.9127 0.6375 0.4775 46103TIP3 OH248371 8.853 8.586 2.483 0.5651 0.0767 0.1025 46103TIP3 H148372 8.803 8.618 2.558 -0.2716 1.6160 -1.0517 46103TIP3 H248373 8.941 8.623 2.497 0.1733 1.1369 -0.1122 46104TIP3 OH248374 3.162 5.331 0.906 0.4780 -0.0366 0.1245 46104TIP3 H148375 3.101 5.329 0.980 -0.5406 0.5106 -0.6762 46104TIP3 H248376 3.240 5.286 0.939 -0.1366 -0.2592 1.3610 46105TIP3 OH248377 0.353 6.138 19.680 0.0455 0.2680 -0.7715 46105TIP3 H148378 0.442 6.146 19.644 -0.5871 -0.7450 -2.6728 46105TIP3 H248379 0.366 6.097 19.766 1.4243 0.1544 -1.0112 46106TIP3 OH248380 6.669 11.390 3.413 -0.1887 0.1099 -0.1015 46106TIP3 H148381 6.646 11.401 3.505 -0.5752 0.7490 -0.2710 46106TIP3 H248382 6.595 11.427 3.365 -0.1537 -0.5391 -0.6747 46107TIP3 OH248383 8.251 3.710 21.065 0.1392 0.2234 0.2167 46107TIP3 H148384 8.246 3.666 20.981 -0.4161 -0.6553 0.7019 46107TIP3 H248385 8.311 3.783 21.050 0.3222 -0.1329 -0.8427 46108TIP3 OH248386 1.852 9.096 21.150 -0.1092 0.3543 0.0172 46108TIP3 H148387 1.885 9.015 21.189 -1.1244 -0.2156 -0.2582 46108TIP3 H248388 1.807 9.141 21.222 -1.6658 -0.5237 -0.3518 46109TIP3 OH248389 10.858 4.603 18.936 -0.1041 0.0647 -0.2965 46109TIP3 H148390 10.904 4.685 18.948 -0.4734 0.5450 -1.8586 46109TIP3 H248391 10.768 4.621 18.962 0.1350 -0.3012 0.8300 46110TIP3 OH248392 7.602 0.838 19.880 -0.3895 0.1725 -0.1735 46110TIP3 H148393 7.590 0.910 19.818 -1.9022 0.5393 0.4968 46110TIP3 H248394 7.615 0.761 19.825 -2.0855 0.4212 -1.0077 46111TIP3 OH248395 1.719 10.989 3.550 0.5433 -0.1064 -0.0841 46111TIP3 H148396 1.769 11.048 3.495 1.8810 -0.4240 0.7454 46111TIP3 H248397 1.784 10.951 3.610 -0.5220 -1.2951 0.3638 46112TIP3 OH248398 5.214 10.392 0.430 0.3257 -0.2478 -0.0878 46112TIP3 H148399 5.292 10.445 0.446 0.1525 0.4008 -1.2686 46112TIP3 H248400 5.142 10.455 0.427 -0.2500 -0.8273 0.8710 46113TIP3 OH248401 10.133 3.782 19.702 -0.2019 -0.0872 0.4682 46113TIP3 H148402 10.047 3.759 19.667 0.9137 -2.6621 -0.8761 46113TIP3 H248403 10.144 3.875 19.680 -1.7216 -0.2769 -1.3563 46114TIP3 OH248404 0.906 2.196 22.179 -0.3706 0.2905 0.7977 46114TIP3 H148405 0.917 2.239 22.094 4.6701 0.7232 1.3943 46114TIP3 H248406 0.870 2.110 22.157 -0.0556 0.7200 -1.7136 46115TIP3 OH248407 6.233 8.016 0.602 0.3491 -0.6223 -0.1111 46115TIP3 H148408 6.323 7.985 0.614 0.4584 0.4692 2.4641 46115TIP3 H248409 6.241 8.087 0.538 1.5833 0.4059 1.1103 46116TIP3 OH248410 5.196 0.542 22.090 0.2510 -0.2621 0.2486 46116TIP3 H148411 5.139 0.505 22.158 -0.1718 1.0432 0.6259 46116TIP3 H248412 5.205 0.471 22.026 -2.9119 -0.1179 -0.5388 46117TIP3 OH248413 5.460 10.892 21.061 0.3792 0.0020 -0.3393 46117TIP3 H148414 5.442 10.853 20.976 0.7281 -0.0849 -0.3736 46117TIP3 H248415 5.497 10.820 21.113 1.7764 0.4669 -0.6496 46118TIP3 OH248416 1.855 3.863 2.396 0.6631 0.5113 -0.4884 46118TIP3 H148417 1.895 3.926 2.336 -0.0414 0.9651 -0.5026 46118TIP3 H248418 1.893 3.779 2.372 0.6772 0.7479 -1.3204 46119TIP3 OH248419 0.096 3.327 2.506 -0.4529 0.4317 -0.1567 46119TIP3 H148420 0.134 3.276 2.577 -3.9105 -1.8391 0.3048 46119TIP3 H248421 0.129 3.287 2.426 -0.5757 -0.4200 0.2096 46120TIP3 OH248422 3.565 4.185 2.747 -0.8415 -0.1915 0.8913 46120TIP3 H148423 3.650 4.212 2.712 -0.2394 -1.1320 1.5875 46120TIP3 H248424 3.510 4.170 2.669 0.0998 -1.0596 0.3710 46121TIP3 OH248425 10.268 5.868 22.126 0.3669 0.6467 0.0455 46121TIP3 H148426 10.317 5.817 22.191 0.8782 0.8265 -0.1911 46121TIP3 H248427 10.328 5.938 22.100 -0.7847 2.1996 1.3256 46122TIP3 OH248428 6.964 9.757 2.802 -0.0405 0.2145 0.4086 46122TIP3 H148429 6.920 9.771 2.718 0.0288 0.8945 0.4786 46122TIP3 H248430 7.051 9.793 2.789 -0.1636 0.7025 0.8980 46123TIP3 OH248431 1.136 3.538 20.886 -0.4299 -0.0029 -0.1234 46123TIP3 H148432 1.078 3.475 20.844 -0.8312 -0.8141 1.5847 46123TIP3 H248433 1.093 3.560 20.968 0.5205 1.2346 0.0824 46124TIP3 OH248434 7.924 2.244 2.214 0.5894 0.0987 -0.7417 46124TIP3 H148435 7.834 2.242 2.245 0.0465 -0.6070 -2.2678 46124TIP3 H248436 7.946 2.337 2.209 -0.4626 0.3219 -1.4483 46125TIP3 OH248437 0.469 2.909 20.543 -0.4888 0.3462 0.5995 46125TIP3 H148438 0.404 2.945 20.604 1.0292 1.8434 1.4470 46125TIP3 H248439 0.516 2.843 20.594 -0.1906 0.5406 0.5814 46126TIP3 OH248440 8.840 2.422 22.033 -0.2909 -0.2460 0.0386 46126TIP3 H148441 8.802 2.477 22.102 -0.7248 -0.4743 -0.0101 46126TIP3 H248442 8.857 2.339 22.077 -0.9881 -0.5393 -0.2307 46127TIP3 OH248443 1.253 4.451 21.113 -0.1928 -0.3592 0.5077 46127TIP3 H148444 1.285 4.541 21.114 1.2456 -0.7614 -1.8866 46127TIP3 H248445 1.261 4.423 21.022 -3.4191 -1.9785 0.5611 46128TIP3 OH248446 3.712 4.729 2.681 0.0688 0.3844 0.1591 46128TIP3 H148447 3.731 4.793 2.749 0.6741 1.2108 -0.7465 46128TIP3 H248448 3.647 4.771 2.625 0.1036 0.0071 -0.1744 46129TIP3 OH248449 5.581 8.975 19.796 0.2216 0.2171 -0.3669 46129TIP3 H148450 5.580 8.880 19.779 -1.5335 0.3414 -1.1243 46129TIP3 H248451 5.525 9.012 19.728 -0.9502 1.5684 1.2656 46130TIP3 OH248452 11.119 5.028 1.047 0.0233 -0.3956 0.0863 46130TIP3 H148453 11.120 4.938 1.015 -1.1749 -0.2551 -0.3844 46130TIP3 H248454 11.143 5.081 0.971 0.3569 -0.2873 0.2659 46131TIP3 OH248455 10.866 4.838 21.528 -0.2903 -0.7051 -0.7551 46131TIP3 H148456 10.782 4.817 21.568 0.8651 -1.4543 1.4935 46131TIP3 H248457 10.901 4.910 21.582 0.9411 -1.1232 -0.9542 46132TIP3 OH248458 7.301 1.032 21.951 0.0007 0.2375 -0.2721 46132TIP3 H148459 7.226 0.994 21.995 0.0330 1.7012 1.1512 46132TIP3 H248460 7.264 1.083 21.879 -0.0194 -2.6101 -2.4711 46133TIP3 OH248461 9.708 5.969 19.623 -0.1728 0.2773 0.1277 46133TIP3 H148462 9.798 5.937 19.613 0.4874 2.0336 0.0931 46133TIP3 H248463 9.718 6.055 19.663 -1.9237 0.0403 1.1598 46134TIP3 OH248464 4.193 9.306 2.868 0.3374 0.3706 -0.3283 46134TIP3 H148465 4.177 9.377 2.930 -1.3703 -0.5575 0.3825 46134TIP3 H248466 4.128 9.239 2.891 2.4414 -1.8368 -0.3371 46135TIP3 OH248467 4.995 7.866 2.908 0.3524 0.1296 0.2545 46135TIP3 H148468 5.026 7.776 2.893 -1.3988 -0.2436 -1.6521 46135TIP3 H248469 5.027 7.915 2.832 0.5277 0.9335 0.8321 46136TIP3 OH248470 5.754 6.080 2.771 0.1080 0.4500 -0.2577 46136TIP3 H148471 5.668 6.103 2.736 0.9310 -0.0002 -2.7919 46136TIP3 H248472 5.816 6.126 2.714 1.5759 0.9658 1.6672 46137TIP3 OH248473 1.099 7.366 0.409 -0.2297 -0.0832 -0.0306 46137TIP3 H148474 1.112 7.319 0.326 -1.8583 0.8267 -0.8420 46137TIP3 H248475 1.183 7.359 0.454 0.8785 -0.1373 -2.0063 46138TIP3 OH248476 0.935 1.317 0.445 0.3062 0.4291 0.2202 46138TIP3 H148477 0.964 1.337 0.534 -0.2044 -1.8104 0.9639 46138TIP3 H248478 0.997 1.250 0.414 -2.0408 -2.1242 0.6558 46139TIP3 OH248479 7.147 6.515 20.284 -0.5135 0.4776 -0.1654 46139TIP3 H148480 7.243 6.512 20.290 -0.5769 -0.2707 0.6248 46139TIP3 H248481 7.123 6.597 20.326 -0.2243 0.6578 -0.3466 46140TIP3 OH248482 0.144 8.370 0.077 -0.0372 -0.3928 0.0990 46140TIP3 H148483 0.083 8.402 0.010 1.6078 -2.5851 -2.6755 46140TIP3 H248484 0.088 8.320 0.137 -1.3738 0.3259 -0.4914 46141TIP3 OH248485 1.757 7.090 2.547 -0.0470 -0.3772 -0.4629 46141TIP3 H148486 1.718 7.013 2.506 0.5521 -0.3708 -1.0562 46141TIP3 H248487 1.828 7.115 2.489 0.2282 0.1931 0.1062 46142TIP3 OH248488 5.113 11.306 0.248 0.4775 -0.7037 -0.1094 46142TIP3 H148489 5.098 11.224 0.201 -0.2838 -0.8789 0.4198 46142TIP3 H248490 5.118 11.281 0.340 -1.8428 0.0597 0.2786 46143TIP3 OH248491 1.245 4.004 1.451 -0.4282 0.1544 -0.0080 46143TIP3 H148492 1.232 3.985 1.358 -0.3758 -0.0246 0.0198 46143TIP3 H248493 1.336 4.034 1.457 -1.4108 3.6908 -0.5619 46144TIP3 OH248494 2.159 5.204 0.979 -0.1234 -0.1936 0.4905 46144TIP3 H148495 2.104 5.249 1.043 1.4934 -0.0025 1.7928 46144TIP3 H248496 2.241 5.187 1.025 0.6838 -1.0636 -1.1871 46145TIP3 OH248497 1.935 8.822 2.848 0.4777 -0.1962 0.1710 46145TIP3 H148498 1.973 8.909 2.864 0.0010 0.1105 -0.3248 46145TIP3 H248499 1.866 8.838 2.783 0.7689 -1.0269 -0.3605 46146TIP3 OH248500 9.825 10.800 0.606 0.1914 -0.3783 -0.3136 46146TIP3 H148501 9.843 10.870 0.669 0.2758 -0.4745 -0.2301 46146TIP3 H248502 9.799 10.726 0.661 0.3538 -0.4902 -0.3877 46147TIP3 OH248503 2.003 5.639 2.834 -0.6887 0.0707 -0.0589 46147TIP3 H148504 2.005 5.554 2.878 -0.5748 -0.3729 -0.9131 46147TIP3 H248505 2.064 5.693 2.884 -1.3138 -0.1137 0.9431 46148TIP3 OH248506 1.124 1.017 21.924 -0.1350 -0.3003 0.0236 46148TIP3 H148507 1.100 0.925 21.933 1.3536 -0.6823 0.3408 46148TIP3 H248508 1.065 1.051 21.856 -0.0557 -1.7376 -0.7940 46149TIP3 OH248509 4.423 8.054 21.860 0.4732 -0.2244 -0.3243 46149TIP3 H148510 4.421 8.023 21.951 0.6357 0.2256 -0.1617 46149TIP3 H248511 4.478 7.991 21.814 2.7114 1.0174 0.4790 46150TIP3 OH248512 5.399 3.147 19.923 -0.1517 0.1223 -0.2221 46150TIP3 H148513 5.417 3.238 19.900 -0.6893 -0.1007 -1.5903 46150TIP3 H248514 5.395 3.148 20.019 1.1544 1.2737 -0.1383 46151TIP3 OH248515 6.263 0.402 0.417 -0.1455 0.3428 -0.1324 46151TIP3 H148516 6.220 0.488 0.414 -0.9424 -0.0765 -1.3904 46151TIP3 H248517 6.350 0.417 0.380 0.8865 1.1892 2.3894 46152TIP3 OH248518 1.783 4.249 19.504 0.1631 -0.2437 0.0899 46152TIP3 H148519 1.854 4.214 19.558 0.8776 1.4143 0.2941 46152TIP3 H248520 1.774 4.340 19.533 -1.5939 -0.2297 -0.4149 46153TIP3 OH248521 5.281 4.222 2.163 0.6973 -0.1307 -0.0899 46153TIP3 H148522 5.327 4.150 2.207 -1.4819 -0.4573 1.8009 46153TIP3 H248523 5.203 4.182 2.125 0.7010 0.8360 -1.1816 46154TIP3 OH248524 0.718 11.341 18.979 -0.5116 0.0112 0.5632 46154TIP3 H148525 0.639 11.395 18.982 -0.4999 0.0433 0.2905 46154TIP3 H248526 0.763 11.368 18.899 0.6328 1.1684 1.5568 46155TIP3 OH248527 7.083 1.438 21.563 0.0535 -0.4123 -0.2322 46155TIP3 H148528 7.154 1.499 21.580 -0.6676 1.0162 -2.0177 46155TIP3 H248529 7.004 1.493 21.560 -0.7139 -1.5077 -1.1750 46156TIP3 OH248530 1.323 9.286 20.682 -0.2953 0.3597 -0.1343 46156TIP3 H148531 1.326 9.312 20.590 1.3983 2.4196 0.4311 46156TIP3 H248532 1.342 9.192 20.680 -0.0017 0.4135 -1.8629 46157TIP3 OH248533 1.416 4.023 2.517 -0.3149 0.1841 0.3600 46157TIP3 H148534 1.336 4.051 2.471 -0.4378 -1.4559 -0.5176 46157TIP3 H248535 1.401 4.047 2.608 -0.5182 2.6036 -0.2353 46158TIP3 OH248536 2.168 4.480 20.724 -0.0638 -0.2838 0.0077 46158TIP3 H148537 2.096 4.527 20.765 1.1151 1.3735 0.3083 46158TIP3 H248538 2.243 4.498 20.780 1.2242 0.5786 -1.8647 46159TIP3 OH248539 3.281 3.273 22.380 0.7363 0.1618 0.5654 46159TIP3 H148540 3.354 3.214 22.363 0.5633 0.0641 0.1431 46159TIP3 H248541 3.220 3.258 22.307 -0.1156 -0.3872 1.3699 46160TIP3 OH248542 1.519 6.527 22.102 -0.1681 0.1461 -0.0134 46160TIP3 H148543 1.432 6.528 22.143 0.3160 -0.1536 1.0500 46160TIP3 H248544 1.575 6.575 22.163 0.6079 -0.4587 -0.2348 46161TIP3 OH248545 1.833 6.990 21.288 0.5908 -0.4891 0.3024 46161TIP3 H148546 1.773 7.023 21.221 1.2407 -0.2386 -0.1666 46161TIP3 H248547 1.907 6.955 21.239 0.6528 -1.1678 0.8587 46162TIP3 OH248548 0.559 4.912 1.602 0.2876 0.3041 -0.9728 46162TIP3 H148549 0.646 4.892 1.638 -0.1628 1.6801 1.0401 46162TIP3 H248550 0.510 4.948 1.676 -2.3151 -1.2199 -1.8169 46163TIP3 OH248551 0.843 0.273 19.426 0.3187 0.1059 -0.0180 46163TIP3 H148552 0.762 0.224 19.417 0.6748 -0.4116 -0.5626 46163TIP3 H248553 0.894 0.225 19.491 0.1324 0.5134 0.4330 46164TIP3 OH248554 11.092 4.688 1.818 0.2987 -0.1887 0.1928 46164TIP3 H148555 11.127 4.776 1.827 1.2852 -0.5536 0.0474 46164TIP3 H248556 11.158 4.641 1.767 0.1820 -1.2302 0.9697 46165TIP3 OH248557 3.452 7.003 2.668 -0.4013 0.1016 -0.3348 46165TIP3 H148558 3.404 6.934 2.713 -1.8308 -0.5198 -2.6563 46165TIP3 H248559 3.410 7.084 2.697 1.7011 0.2098 2.9061 46166TIP3 OH248560 3.233 3.914 3.058 0.1638 0.1067 -0.6903 46166TIP3 H148561 3.206 3.939 3.146 1.5943 -0.7796 0.0436 46166TIP3 H248562 3.255 3.821 3.065 2.0000 0.4377 -1.5171 46167TIP3 OH248563 3.390 1.494 2.788 0.3785 -0.0884 0.3453 46167TIP3 H148564 3.336 1.419 2.764 0.1060 -0.3195 1.6100 46167TIP3 H248565 3.440 1.514 2.708 0.4957 -1.6284 -0.0014 46168TIP3 OH248566 11.346 2.206 20.895 -0.0127 0.9730 -0.2513 46168TIP3 H148567 11.268 2.240 20.938 -0.9257 0.0920 -1.1455 46168TIP3 H248568 11.313 2.141 20.833 1.4297 0.6254 -0.7041 46169TIP3 OH248569 1.169 3.978 18.697 -0.1335 -0.3784 -0.0653 46169TIP3 H148570 1.208 3.938 18.619 -1.1518 0.9860 -1.3148 46169TIP3 H248571 1.075 3.968 18.685 -0.3176 0.2017 0.8015 46170TIP3 OH248572 10.585 8.080 19.780 -0.4562 0.2410 0.4358 46170TIP3 H148573 10.656 8.016 19.788 -1.2588 -0.5868 1.1379 46170TIP3 H248574 10.626 8.156 19.738 0.6116 -0.5701 -0.0277 46171TIP3 OH248575 5.835 7.138 22.535 0.0933 -0.2869 -0.2786 46171TIP3 H148576 5.923 7.145 22.572 -0.2349 -0.8223 0.6127 46171TIP3 H248577 5.850 7.131 22.440 1.0038 -0.3686 -0.1364 46172TIP3 OH248578 9.069 1.539 19.956 0.1241 -0.0584 0.7280 46172TIP3 H148579 9.054 1.632 19.970 0.4724 0.2280 -0.6052 46172TIP3 H248580 8.982 1.501 19.946 0.0154 0.6951 -1.8180 46173TIP3 OH248581 6.305 5.163 2.297 -0.7186 0.1861 0.0760 46173TIP3 H148582 6.357 5.241 2.315 -1.8439 0.8044 0.7620 46173TIP3 H248583 6.215 5.187 2.322 -1.4110 -0.7237 -1.3693 46174TIP3 OH248584 7.933 1.802 21.353 0.0803 -0.0224 0.3509 46174TIP3 H148585 7.944 1.731 21.415 1.9346 0.9753 1.2610 46174TIP3 H248586 7.868 1.771 21.291 2.1440 -3.2773 -0.4024 46175TIP3 OH248587 2.173 4.066 21.767 -0.0071 0.0432 -0.4087 46175TIP3 H148588 2.185 4.034 21.856 0.3532 0.0080 -0.4670 46175TIP3 H248589 2.094 4.023 21.736 -0.1454 0.0736 -0.0968 46176TIP3 OH248590 3.269 3.588 19.789 0.1226 -0.1193 -0.0194 46176TIP3 H148591 3.282 3.588 19.884 0.4788 -0.8501 -0.0657 46176TIP3 H248592 3.174 3.600 19.778 -0.0565 -0.9863 0.4587 46177TIP3 OH248593 7.935 9.705 0.999 0.2301 -0.4850 0.1446 46177TIP3 H148594 8.019 9.751 1.010 0.4378 -0.7876 -0.1373 46177TIP3 H248595 7.956 9.613 1.014 -0.2822 -0.4419 1.1822 46178TIP3 OH248596 2.353 1.058 0.025 0.1892 -0.5441 0.0752 46178TIP3 H148597 2.412 1.026 0.093 -0.8063 0.3154 1.4153 46178TIP3 H248598 2.304 0.980 -0.003 0.1123 -0.7869 0.8722 46179TIP3 OH248599 5.597 1.169 1.068 0.1668 0.0452 0.1628 46179TIP3 H148600 5.672 1.110 1.072 2.1328 2.3817 -0.0571 46179TIP3 H248601 5.595 1.197 0.977 -1.5786 -0.6288 -0.0426 46180TIP3 OH248602 9.382 0.813 2.237 0.4666 -0.3161 -0.2234 46180TIP3 H148603 9.467 0.853 2.218 -0.0920 0.5777 -0.9768 46180TIP3 H248604 9.324 0.849 2.170 -0.8615 0.3558 1.2064 46181TIP3 OH248605 7.373 6.480 20.644 0.1762 -0.3126 -0.0279 46181TIP3 H148606 7.400 6.392 20.617 -0.2257 -0.4002 -0.1588 46181TIP3 H248607 7.284 6.489 20.608 -1.0427 -1.0561 2.5770 46182TIP3 OH248608 10.932 11.302 1.537 0.1695 0.8921 -0.0309 46182TIP3 H148609 10.997 11.236 1.560 -0.0471 0.6724 -0.0383 46182TIP3 H248610 10.873 11.305 1.612 -1.3134 -0.7848 -1.0350 46183TIP3 OH248611 2.269 9.205 19.574 -0.0955 0.1970 0.6996 46183TIP3 H148612 2.345 9.201 19.516 -0.1121 -0.8703 0.7325 46183TIP3 H248613 2.194 9.213 19.515 -0.1564 -1.4354 0.5185 46184TIP3 OH248614 9.859 9.079 1.619 -0.0665 0.0707 0.1608 46184TIP3 H148615 9.844 9.100 1.712 3.6393 -1.0963 1.2110 46184TIP3 H248616 9.917 9.148 1.588 2.1075 -1.6603 0.0655 46185TIP3 OH248617 8.359 0.930 21.869 0.6719 -0.2199 -0.0158 46185TIP3 H148618 8.300 0.865 21.832 -1.2595 1.1859 0.4548 46185TIP3 H248619 8.379 0.989 21.796 1.4251 -0.5980 -0.1337 46186TIP3 OH248620 2.576 8.342 2.735 0.1053 0.0353 0.3590 46186TIP3 H148621 2.505 8.287 2.701 0.2801 0.9363 -1.5576 46186TIP3 H248622 2.655 8.289 2.723 0.3060 0.7183 -1.7096 46187TIP3 OH248623 1.377 9.146 2.763 -0.0455 0.4488 0.9054 46187TIP3 H148624 1.428 9.168 2.685 0.1187 -1.3776 0.4318 46187TIP3 H248625 1.430 9.177 2.836 -0.4863 2.7455 0.3288 46188TIP3 OH248626 0.090 1.070 2.593 -0.4234 0.1850 -0.5170 46188TIP3 H148627 0.126 0.993 2.549 2.8356 0.7927 0.7637 46188TIP3 H248628 0.107 1.143 2.533 -1.0182 0.2854 -0.5698 46189TIP3 OH248629 5.788 6.281 1.278 0.2508 -0.2465 -0.5848 46189TIP3 H148630 5.825 6.355 1.326 0.4837 -0.0468 -1.0664 46189TIP3 H248631 5.693 6.295 1.282 0.2316 -0.5712 0.3495 46190TIP3 OH248632 10.022 4.054 3.574 0.3611 0.1901 -0.7885 46190TIP3 H148633 10.032 4.030 3.666 -1.4254 2.2862 0.0549 46190TIP3 H248634 9.988 4.144 3.576 2.9090 1.4294 -3.5454 46191TIP3 OH248635 6.221 9.535 21.433 0.4629 0.3220 -0.5840 46191TIP3 H148636 6.191 9.557 21.522 0.6209 0.8310 -0.6530 46191TIP3 H248637 6.169 9.458 21.409 1.0802 -0.4033 0.3138 46192TIP3 OH248638 4.173 1.659 1.665 -0.0497 0.3274 0.0623 46192TIP3 H148639 4.127 1.578 1.642 -0.2092 0.6530 -0.7854 46192TIP3 H248640 4.265 1.634 1.673 -0.2179 -0.1147 0.7230 46193TIP3 OH248641 5.426 1.859 1.404 -0.2066 0.4750 0.7858 46193TIP3 H148642 5.335 1.888 1.403 0.1259 1.5778 0.8116 46193TIP3 H248643 5.453 1.862 1.312 -0.8369 -2.0818 0.4490 46194TIP3 OH248644 8.568 8.283 0.596 0.8406 -0.6321 -0.6519 46194TIP3 H148645 8.494 8.300 0.654 1.0783 -2.1941 0.1669 46194TIP3 H248646 8.592 8.192 0.613 1.6621 -0.7879 -2.3792 46195TIP3 OH248647 1.131 1.393 19.644 0.4388 -0.8021 0.6216 46195TIP3 H148648 1.101 1.466 19.699 -0.4789 -2.1459 2.0106 46195TIP3 H248649 1.155 1.434 19.561 1.0313 1.2176 1.6962 46196TIP3 OH248650 0.707 10.289 20.950 -0.3109 0.4792 0.1844 46196TIP3 H148651 0.711 10.194 20.943 -0.1648 0.4500 0.6512 46196TIP3 H248652 0.795 10.316 20.976 -0.5371 0.6765 0.7647 46197TIP3 OH248653 6.835 4.340 20.856 -0.1863 -0.6391 0.4094 46197TIP3 H148654 6.927 4.368 20.857 -0.2979 -0.2518 -0.0697 46197TIP3 H248655 6.833 4.267 20.793 -0.8122 1.5387 -2.2971 46198TIP3 OH248656 3.525 4.069 19.662 -0.6722 0.3226 0.2226 46198TIP3 H148657 3.474 3.992 19.638 -2.4760 0.7597 2.3169 46198TIP3 H248658 3.501 4.135 19.598 -0.4712 -0.3043 -0.5235 46199TIP3 OH248659 6.985 8.285 0.791 0.0383 0.0363 -0.0967 46199TIP3 H148660 7.044 8.355 0.821 0.1169 0.0323 -0.2389 46199TIP3 H248661 6.944 8.321 0.712 -1.2385 0.6092 0.8000 46200TIP3 OH248662 1.734 3.386 2.347 -0.8493 -0.7716 -0.2585 46200TIP3 H148663 1.753 3.299 2.313 -0.4532 -0.4321 -0.9415 46200TIP3 H248664 1.643 3.403 2.320 -0.2383 -0.1194 -2.0727 46201TIP3 OH248665 10.776 3.082 21.674 0.7944 -0.3997 0.2628 46201TIP3 H148666 10.831 3.155 21.701 0.5272 0.1832 -0.7509 46201TIP3 H248667 10.688 3.119 21.665 0.0354 -1.4487 2.5120 46202TIP3 OH248668 3.757 8.033 21.116 -0.2898 -0.2506 -0.7303 46202TIP3 H148669 3.771 8.126 21.129 -0.3420 -0.4987 1.5203 46202TIP3 H248670 3.676 8.027 21.065 -0.1374 0.9179 -1.1269 46203TIP3 OH248671 10.268 4.843 1.474 -0.5211 0.3125 0.0143 46203TIP3 H148672 10.261 4.936 1.494 -1.9376 0.3680 -0.6041 46203TIP3 H248673 10.324 4.840 1.396 0.0661 0.5781 0.4164 46204TIP3 OH248674 5.088 4.987 3.026 -0.0024 0.1098 0.3126 46204TIP3 H148675 5.040 4.989 3.109 1.4069 -1.1125 1.2070 46204TIP3 H248676 5.019 4.985 2.959 -1.2444 -1.6315 1.5328 46205TIP3 OH248677 0.805 0.656 1.923 0.3110 -0.0287 0.0561 46205TIP3 H148678 0.851 0.729 1.966 2.5570 -1.4530 0.1995 46205TIP3 H248679 0.727 0.644 1.977 1.7056 -0.0253 2.2356 46206TIP3 OH248680 2.454 11.226 20.382 -0.0994 -0.3021 0.2109 46206TIP3 H148681 2.530 11.175 20.355 -0.8155 -1.4712 0.3590 46206TIP3 H248682 2.474 11.252 20.472 0.9289 0.9929 -0.3607 46207TIP3 OH248683 8.634 4.396 20.282 0.2313 0.6392 -0.0937 46207TIP3 H148684 8.708 4.335 20.288 -0.4971 -0.1460 1.9442 46207TIP3 H248685 8.567 4.358 20.339 -0.8246 2.5762 0.0409 46208TIP3 OH248686 7.430 3.813 2.933 -0.2950 0.3267 0.0283 46208TIP3 H148687 7.492 3.755 2.889 -1.3721 -1.1746 0.3867 46208TIP3 H248688 7.359 3.755 2.961 -0.6554 1.5539 1.8741 46209TIP3 OH248689 1.482 5.165 1.564 -0.4027 -0.4822 -0.0637 46209TIP3 H148690 1.465 5.074 1.540 2.2174 -0.9246 -0.6082 46209TIP3 H248691 1.425 5.181 1.640 -0.5957 -2.7295 0.3507 46210TIP3 OH248692 11.541 0.632 0.509 -0.0703 0.0887 0.2494 46210TIP3 H148693 11.576 0.605 0.594 -0.4552 -1.5890 -0.0831 46210TIP3 H248694 11.593 0.583 0.445 -1.2341 -0.3758 -0.3706 46211TIP3 OH248695 3.301 7.702 4.015 0.3302 -0.8481 -0.2268 46211TIP3 H148696 3.247 7.779 4.030 -0.6391 -1.7661 1.3709 46211TIP3 H248697 3.250 7.648 3.955 -0.4362 -1.5616 1.0165 46212TIP3 OH248698 2.946 3.336 21.399 0.3147 0.9135 0.1752 46212TIP3 H148699 3.002 3.388 21.342 0.1521 1.0378 0.1288 46212TIP3 H248700 2.868 3.319 21.347 -0.0646 1.4825 0.5475 46213TIP3 OH248701 10.032 2.101 0.658 0.4045 -0.3042 -0.0632 46213TIP3 H148702 10.081 2.117 0.577 1.1113 -0.2182 0.3741 46213TIP3 H248703 10.047 2.180 0.710 -1.5038 0.4306 -0.5472 46214TIP3 OH248704 1.989 9.433 21.251 -0.1019 0.4621 -0.1001 46214TIP3 H148705 2.044 9.428 21.173 0.0222 -0.7051 0.0360 46214TIP3 H248706 2.013 9.516 21.292 1.9253 -0.1907 0.1821 46215TIP3 OH248707 8.320 4.519 21.544 0.5798 0.0483 -0.8580 46215TIP3 H148708 8.231 4.487 21.531 -0.6013 3.0590 -1.0066 46215TIP3 H248709 8.325 4.536 21.639 1.0394 -0.1994 -0.8348 46216TIP3 OH248710 7.419 11.414 21.456 0.4937 -0.6482 -0.0879 46216TIP3 H148711 7.471 11.445 21.382 0.8367 -0.1786 0.3441 46216TIP3 H248712 7.334 11.457 21.446 1.2815 1.3057 1.0626 46217TIP3 OH248713 3.603 7.113 2.239 0.1599 0.0192 -0.2311 46217TIP3 H148714 3.698 7.119 2.245 0.1046 2.4247 -0.9665 46217TIP3 H248715 3.587 7.062 2.159 0.8477 0.6496 -0.7831 46218TIP3 OH248716 3.789 1.072 2.449 -0.2283 -0.1327 0.5530 46218TIP3 H148717 3.851 1.067 2.521 0.2676 0.7869 0.2045 46218TIP3 H248718 3.747 1.158 2.459 -0.8204 -0.3820 0.2781 46219TIP3 OH248719 0.515 1.584 21.001 -0.3033 -0.2912 -0.3793 46219TIP3 H148720 0.596 1.557 20.960 -1.0353 -1.2301 -1.2549 46219TIP3 H248721 0.446 1.555 20.941 -1.3475 -0.5893 0.9020 46220TIP3 OH248722 1.577 6.982 21.115 0.1246 0.2122 0.1402 46220TIP3 H148723 1.649 6.983 21.052 0.3736 -0.8522 0.3902 46220TIP3 H248724 1.498 6.989 21.062 0.3248 -0.7999 -0.3047 46221TIP3 OH248725 4.919 10.152 21.321 0.2959 0.0053 0.1923 46221TIP3 H148726 4.870 10.091 21.376 0.7273 0.3280 0.9528 46221TIP3 H248727 4.934 10.104 21.239 -1.5651 0.0247 -0.1919 46222TIP3 OH248728 8.581 2.368 1.142 -0.6444 -0.2239 0.4370 46222TIP3 H148729 8.651 2.319 1.186 0.0841 1.4012 1.1572 46222TIP3 H248730 8.516 2.382 1.211 -0.6979 0.1068 0.3164 46223TIP3 OH248731 0.126 2.462 1.988 -0.2293 -0.6696 0.1488 46223TIP3 H148732 0.132 2.546 2.033 -2.1372 -0.0859 -0.6057 46223TIP3 H248733 0.147 2.482 1.897 -1.4131 -0.8353 -0.1783 46224TIP3 OH248734 0.611 10.959 1.617 0.1135 0.7652 -0.3918 46224TIP3 H148735 0.562 10.903 1.557 1.3025 0.3482 -1.0140 46224TIP3 H248736 0.554 11.034 1.631 -1.9205 -0.9460 1.1779 46225TIP3 OH248737 7.471 2.503 19.645 0.6979 -0.1842 0.1425 46225TIP3 H148738 7.507 2.415 19.655 -1.6124 -1.2054 0.1657 46225TIP3 H248739 7.521 2.557 19.706 2.2765 -1.4265 0.0000 46226TIP3 OH248740 9.673 6.315 2.047 0.1748 0.3428 0.2610 46226TIP3 H148741 9.608 6.260 2.004 0.4639 0.7349 -0.7119 46226TIP3 H248742 9.648 6.314 2.140 -2.6004 2.3117 -0.3372 46227TIP3 OH248743 0.793 2.670 1.025 0.0744 0.4565 0.9222 46227TIP3 H148744 0.878 2.700 0.993 0.0383 -0.7485 -0.4454 46227TIP3 H248745 0.732 2.740 1.001 0.4727 0.7360 0.7071 46228TIP3 OH248746 1.130 3.716 22.276 0.1679 0.1575 0.2151 46228TIP3 H148747 1.066 3.760 22.333 1.5872 -1.5300 3.4127 46228TIP3 H248748 1.084 3.638 22.244 0.0679 -0.1716 1.1258 46229TIP3 OH248749 4.398 6.194 18.917 0.4243 -0.3038 0.0108 46229TIP3 H148750 4.457 6.250 18.967 1.7453 0.4266 -2.1969 46229TIP3 H248751 4.430 6.105 18.932 1.0440 -0.0598 0.1615 46230TIP3 OH248752 0.843 4.085 21.159 0.2711 0.4132 -0.0805 46230TIP3 H148753 0.872 4.131 21.080 -1.1337 1.9942 0.2653 46230TIP3 H248754 0.915 4.096 21.221 0.2709 1.5359 -0.2591 46231TIP3 OH248755 0.331 5.023 21.116 0.1410 -0.0575 0.4417 46231TIP3 H148756 0.236 5.035 21.122 0.1192 -0.1678 0.3279 46231TIP3 H248757 0.360 5.010 21.206 -0.3576 -3.1367 0.2640 46232TIP3 OH248758 10.984 2.153 2.162 -0.4144 -0.0617 0.4097 46232TIP3 H148759 11.070 2.146 2.203 -1.0579 2.3673 2.4019 46232TIP3 H248760 10.933 2.081 2.200 0.3733 -0.8150 0.0817 46233TIP3 OH248761 5.150 0.625 1.171 0.0791 -0.1401 -0.3249 46233TIP3 H148762 5.078 0.562 1.172 -0.3125 0.3066 -0.0774 46233TIP3 H248763 5.192 0.615 1.256 2.2678 -2.5960 -1.5550 46234TIP3 OH248764 2.516 8.672 1.470 -0.2315 -0.2638 0.6542 46234TIP3 H148765 2.568 8.720 1.534 -0.3423 0.2842 0.3385 46234TIP3 H248766 2.540 8.710 1.386 -1.5600 0.4078 0.5438 46235TIP3 OH248767 0.800 7.586 21.539 -0.2535 -0.0889 -1.0693 46235TIP3 H148768 0.706 7.573 21.531 -0.0941 -1.2396 -1.2594 46235TIP3 H248769 0.838 7.500 21.522 0.8304 0.3340 -0.8998 46236TIP3 OH248770 10.368 0.437 0.598 0.2121 -0.3980 -0.4937 46236TIP3 H148771 10.298 0.502 0.606 0.4807 -0.0858 -0.6447 46236TIP3 H248772 10.350 0.373 0.666 0.1451 0.0264 -0.1088 46237TIP3 OH248773 6.647 8.539 19.382 0.2460 0.0962 -0.2641 46237TIP3 H148774 6.558 8.514 19.357 0.4753 0.1916 -1.2027 46237TIP3 H248775 6.670 8.610 19.322 0.3981 1.1306 0.9687 46238TIP3 OH248776 8.782 1.727 21.007 0.5748 -0.1133 0.3608 46238TIP3 H148777 8.810 1.646 21.050 -1.1275 -1.1933 -0.4966 46238TIP3 H248778 8.777 1.705 20.914 -1.0113 0.6426 0.2419 46239TIP3 OH248779 1.653 6.462 0.628 -0.4575 -0.3063 0.1911 46239TIP3 H148780 1.624 6.528 0.690 -0.4182 -0.0731 -0.0354 46239TIP3 H248781 1.588 6.465 0.557 -1.7333 -2.0468 1.2009 46240TIP3 OH248782 3.254 1.685 21.847 0.5399 -0.2110 0.4770 46240TIP3 H148783 3.186 1.705 21.783 -0.7794 0.3630 1.9811 46240TIP3 H248784 3.326 1.649 21.795 -0.3889 0.3831 -1.3299 46241TIP3 OH248785 8.693 2.139 0.026 0.7989 0.0270 0.9119 46241TIP3 H148786 8.738 2.171 0.104 0.5342 1.3586 0.5358 46241TIP3 H248787 8.602 2.167 0.037 1.0604 1.6522 -0.5803 46242TIP3 OH248788 3.763 8.656 20.120 0.4883 0.3998 -0.1062 46242TIP3 H148789 3.851 8.634 20.151 1.1301 1.1042 -1.3484 46242TIP3 H248790 3.778 8.721 20.051 -0.9579 -0.0703 -0.8849 46243TIP3 OH248791 0.409 3.279 18.280 -0.0113 0.2031 0.0609 46243TIP3 H148792 0.360 3.255 18.358 0.2017 -0.5284 -0.0220 46243TIP3 H248793 0.491 3.230 18.287 0.5258 1.0606 -0.0241 46244TIP3 OH248794 0.524 8.109 2.696 0.0490 0.3021 1.0697 46244TIP3 H148795 0.580 8.184 2.710 -1.3932 1.1030 2.9052 46244TIP3 H248796 0.487 8.123 2.608 2.2810 -0.0408 0.0011 46245TIP3 OH248797 1.672 2.662 21.515 0.0163 0.1525 0.2726 46245TIP3 H148798 1.590 2.669 21.465 -0.0455 -2.9216 -0.2479 46245TIP3 H248799 1.741 2.672 21.450 -0.0520 -1.6906 -0.1461 46246TIP3 OH248800 9.554 2.877 0.217 1.1304 -0.2986 -0.2972 46246TIP3 H148801 9.503 2.880 0.136 1.6317 1.1517 -0.5810 46246TIP3 H248802 9.598 2.792 0.213 0.7530 -0.4676 -1.2986 46247TIP3 OH248803 3.760 0.599 1.976 -0.1906 0.1819 0.3110 46247TIP3 H148804 3.796 0.644 2.052 -1.4133 -0.5019 1.3254 46247TIP3 H248805 3.670 0.579 2.000 -0.2119 -1.2131 -0.8088 46248TIP3 OH248806 3.429 8.205 19.388 -0.3275 0.0914 0.3256 46248TIP3 H148807 3.368 8.177 19.320 -0.4399 -0.0509 0.4820 46248TIP3 H248808 3.393 8.168 19.469 0.6120 -1.0277 0.2527 46249TIP3 OH248809 4.678 6.826 20.399 0.4718 -0.2025 0.6716 46249TIP3 H148810 4.593 6.782 20.410 -0.2424 1.2477 1.2888 46249TIP3 H248811 4.702 6.854 20.488 1.0061 0.4575 0.3245 46250TIP3 OH248812 5.032 4.658 19.411 -0.1460 0.4642 0.1532 46250TIP3 H148813 4.939 4.664 19.432 -0.0965 0.9419 0.2636 46250TIP3 H248814 5.075 4.638 19.495 -0.2725 -1.1472 -0.1463 46251TIP3 OH248815 10.436 8.823 18.605 -0.3175 0.2023 -0.1645 46251TIP3 H148816 10.521 8.795 18.640 0.4747 0.0351 -2.1087 46251TIP3 H248817 10.391 8.742 18.583 0.1363 0.3182 -1.6066 46252TIP3 OH248818 2.286 10.830 18.667 -0.4330 -0.0449 -0.3347 46252TIP3 H148819 2.333 10.903 18.708 -1.4909 1.2126 -1.2813 46252TIP3 H248820 2.353 10.784 18.617 0.0280 1.0446 -0.7607 46253TIP3 OH248821 3.588 3.554 22.539 -0.4825 0.0846 -0.3639 46253TIP3 H148822 3.518 3.548 22.474 -1.2895 1.7972 0.2671 46253TIP3 H248823 3.640 3.630 22.511 -1.3498 1.4116 1.3793 46254TIP3 OH248824 11.276 4.003 19.288 0.2385 0.3961 -0.4498 46254TIP3 H148825 11.366 4.031 19.270 0.9965 -0.8916 1.0500 46254TIP3 H248826 11.260 3.933 19.225 0.9418 -0.5393 0.3858 46255TIP3 OH248827 2.109 2.840 19.097 0.3840 -0.2581 -0.1689 46255TIP3 H148828 2.069 2.754 19.103 -1.6120 0.6121 -0.2684 46255TIP3 H248829 2.197 2.823 19.064 -0.4274 -2.1427 -1.5441 46256TIP3 OH248830 0.876 4.502 21.832 0.0230 0.0166 -0.6089 46256TIP3 H148831 0.870 4.584 21.881 0.5106 0.0541 -0.6135 46256TIP3 H248832 0.962 4.504 21.791 0.0613 -0.5285 -0.5601 46257TIP3 OH248833 1.184 4.644 22.259 -0.5222 0.3497 0.0678 46257TIP3 H148834 1.208 4.596 22.338 1.7868 -0.2037 -0.8782 46257TIP3 H248835 1.259 4.701 22.242 -1.0494 0.5899 -1.6021 46258TIP3 OH248836 2.561 6.366 0.399 -0.4102 -0.0857 0.1146 46258TIP3 H148837 2.597 6.309 0.331 -1.1924 0.7362 -1.0264 46258TIP3 H248838 2.563 6.313 0.478 2.9577 -0.1988 0.0721 46259TIP3 OH248839 10.583 7.220 21.777 0.1481 -0.1413 0.5936 46259TIP3 H148840 10.569 7.286 21.846 -0.4898 0.1582 0.1940 46259TIP3 H248841 10.512 7.237 21.715 -0.5012 -1.7130 0.8692 46260TIP3 OH248842 2.160 0.342 18.394 0.2880 -0.4239 0.4442 46260TIP3 H148843 2.117 0.427 18.399 -0.7325 -0.7153 -2.0666 46260TIP3 H248844 2.123 0.292 18.467 -1.6854 0.2056 -0.0582 46261TIP3 OH248845 3.369 0.519 18.619 1.3105 -0.1549 -0.1559 46261TIP3 H148846 3.325 0.470 18.550 -0.0087 1.1003 -0.2547 46261TIP3 H248847 3.415 0.452 18.670 0.4026 -1.3761 -0.8691 46262TIP3 OH248848 3.674 4.327 1.754 0.1760 -0.1861 0.2201 46262TIP3 H148849 3.713 4.325 1.841 2.3566 -1.4171 -0.6869 46262TIP3 H248850 3.593 4.278 1.761 0.3202 -0.2526 1.5443 46263TIP3 OH248851 4.352 10.742 21.369 0.1670 0.2068 0.4313 46263TIP3 H148852 4.410 10.672 21.339 0.3769 0.7739 -0.5495 46263TIP3 H248853 4.393 10.775 21.449 1.3414 0.7400 -0.3598 46264TIP3 OH248854 2.665 2.843 22.386 0.2492 -0.9799 -0.2939 46264TIP3 H148855 2.717 2.906 22.436 0.3741 -0.4583 -1.0568 46264TIP3 H248856 2.619 2.792 22.452 0.2056 -0.1345 0.3479 46265TIP3 OH248857 3.284 10.390 21.759 0.0981 -0.2723 0.0781 46265TIP3 H148858 3.280 10.365 21.667 -0.0249 0.5540 -0.1565 46265TIP3 H248859 3.241 10.319 21.806 0.7482 -1.0155 -0.4332 46266TIP3 OH248860 10.718 1.993 19.272 -0.1622 0.1602 -0.6265 46266TIP3 H148861 10.798 1.980 19.222 -0.3583 -2.0316 -0.4662 46266TIP3 H248862 10.651 1.945 19.223 -0.6428 -0.8614 0.9579 46267TIP3 OH248863 5.345 8.810 2.712 -0.3217 -0.8060 -0.1358 46267TIP3 H148864 5.405 8.875 2.674 0.9637 -0.7533 1.8506 46267TIP3 H248865 5.396 8.729 2.713 -0.5019 -0.9134 0.9988 46268TIP3 OH248866 1.720 1.199 0.905 -0.2525 0.8797 -0.4524 46268TIP3 H148867 1.655 1.222 0.971 0.0549 -0.2760 0.2818 46268TIP3 H248868 1.669 1.178 0.827 -0.6291 2.0544 -0.5393 46269TIP3 OH248869 7.076 8.910 19.122 0.0100 0.1640 -0.2919 46269TIP3 H148870 7.118 8.975 19.178 -0.4323 1.1824 -1.1118 46269TIP3 H248871 7.019 8.961 19.065 -0.3056 -0.9462 -0.9944 46270TIP3 OH248872 3.015 6.743 19.018 0.4933 0.4533 0.0082 46270TIP3 H148873 2.968 6.676 18.969 2.7307 -0.5364 -0.9488 46270TIP3 H248874 3.032 6.812 18.954 -0.3402 1.1966 0.5602 46271TIP3 OH248875 3.232 5.284 3.112 -0.6351 -0.5412 -0.1716 46271TIP3 H148876 3.153 5.229 3.119 -0.7991 -0.3690 -0.5969 46271TIP3 H248877 3.303 5.222 3.097 -0.4856 -0.8009 1.4116 46272TIP3 OH248878 2.986 1.087 2.473 0.4729 -0.6475 -0.4337 46272TIP3 H148879 3.054 1.082 2.541 1.0894 -0.7602 -1.0416 46272TIP3 H248880 2.976 0.996 2.443 -0.4270 -0.7370 0.1017 46273TIP3 OH248881 2.583 4.663 0.303 -0.3054 0.3600 -0.3089 46273TIP3 H148882 2.492 4.635 0.294 0.0470 -1.0777 0.1842 46273TIP3 H248883 2.625 4.632 0.222 0.0980 -0.6448 0.2591 46274TIP3 OH248884 10.485 0.250 3.289 -0.2706 -0.1390 0.4526 46274TIP3 H148885 10.453 0.318 3.230 -2.1084 -1.9736 -0.8213 46274TIP3 H248886 10.577 0.272 3.304 0.0784 0.8700 -2.4835 46275TIP3 OH248887 2.582 0.868 20.718 0.2022 -0.3490 0.1060 46275TIP3 H148888 2.574 0.878 20.624 -0.5788 -2.1764 -0.0661 46275TIP3 H248889 2.624 0.948 20.748 -1.1029 1.0114 -1.5696 46276TIP3 OH248890 3.229 6.715 2.540 -0.1890 0.2329 -0.2070 46276TIP3 H148891 3.274 6.713 2.624 -1.0828 -1.9957 0.2961 46276TIP3 H248892 3.290 6.672 2.479 -0.5115 -0.3264 -0.1402 46277TIP3 OH248893 0.578 8.233 12.945 -0.0940 0.4495 0.4043 46277TIP3 H148894 0.487 8.213 12.922 -0.1592 1.4717 -0.2908 46277TIP3 H248895 0.629 8.165 12.901 -0.4311 0.6480 -0.3137 46278TIP3 OH248896 1.936 11.298 0.582 0.2802 -0.0470 -1.1355 46278TIP3 H148897 1.916 11.386 0.550 -0.0009 -0.0551 -0.9835 46278TIP3 H248898 1.948 11.309 0.677 -1.8385 -0.5176 -0.7732 46279TIP3 OH248899 11.411 2.517 1.437 -0.7070 0.0405 0.6981 46279TIP3 H148900 11.375 2.545 1.521 -0.9896 -0.5498 0.7810 46279TIP3 H248901 11.411 2.596 1.383 -2.6197 -0.0357 0.5247 46280TIP3 OH248902 2.766 2.223 22.529 -0.0964 0.0135 -0.1558 46280TIP3 H148903 2.748 2.283 22.457 0.4330 0.2145 -0.1230 46280TIP3 H248904 2.763 2.136 22.489 -0.9676 0.0439 -0.1832 46281TIP3 OH248905 9.638 6.230 1.482 0.5878 -0.1824 -0.2905 46281TIP3 H148906 9.652 6.136 1.479 1.0689 -0.2064 1.4313 46281TIP3 H248907 9.629 6.250 1.575 -0.6318 1.3269 -0.6898 46282TIP3 OH248908 8.154 5.697 21.778 0.0480 -0.3090 0.2993 46282TIP3 H148909 8.090 5.631 21.753 0.2222 -0.0527 -0.9072 46282TIP3 H248910 8.106 5.757 21.836 -1.8239 1.6344 -2.9409 46283TIP3 OH248911 6.853 9.702 6.805 0.3736 -0.0622 -0.2828 46283TIP3 H148912 6.776 9.732 6.852 1.4341 0.8576 0.9484 46283TIP3 H248913 6.900 9.782 6.782 1.6234 -0.6381 0.1765 46284TIP3 OH248914 9.741 5.039 20.581 -0.4103 0.6328 -0.1540 46284TIP3 H148915 9.793 5.002 20.653 0.3775 0.0714 -0.9923 46284TIP3 H248916 9.745 4.974 20.512 -0.5040 1.4994 -1.0031 46285TIP3 OH248917 10.741 6.792 21.672 0.3963 0.8623 -0.3130 46285TIP3 H148918 10.735 6.822 21.582 0.0663 -0.7292 -0.8409 46285TIP3 H248919 10.834 6.791 21.692 0.5069 0.6337 -0.8427 46286TIP3 OH248920 2.280 9.433 19.803 -0.5348 -0.5144 -0.4389 46286TIP3 H148921 2.289 9.345 19.764 0.0426 -0.6700 0.0317 46286TIP3 H248922 2.191 9.435 19.838 -0.5240 -0.9445 -0.3822 46287TIP3 OH248923 3.366 0.780 21.210 -0.6199 -0.4841 0.1454 46287TIP3 H148924 3.342 0.864 21.171 0.0637 -0.4590 -0.2290 46287TIP3 H248925 3.454 0.762 21.177 -0.8392 -1.4479 0.0661 46288TIP3 OH248926 5.439 3.991 20.751 0.7478 0.0383 0.0314 46288TIP3 H148927 5.415 4.027 20.666 2.4465 0.7711 -0.1740 46288TIP3 H248928 5.453 4.067 20.807 -1.2256 -0.4413 1.2724 46289TIP3 OH248929 2.755 10.260 18.767 -0.2555 -0.3917 -0.1054 46289TIP3 H148930 2.714 10.227 18.687 -1.6190 -1.1442 0.8631 46289TIP3 H248931 2.841 10.216 18.769 -0.5856 -1.0926 -0.6703 46290TIP3 OH248932 5.153 7.586 2.269 0.5290 0.3072 0.0176 46290TIP3 H148933 5.126 7.541 2.189 -0.9771 1.5693 -0.2180 46290TIP3 H248934 5.079 7.578 2.329 0.1571 2.4672 -0.0586 46291TIP3 OH248935 11.431 7.202 2.154 -0.3022 -0.1544 0.5679 46291TIP3 H148936 11.452 7.296 2.152 -0.5093 -0.0870 1.2458 46291TIP3 H248937 11.351 7.194 2.103 0.7930 -0.2625 -1.1945 46292TIP3 OH248938 6.299 9.668 18.791 -0.1924 0.2210 -0.0747 46292TIP3 H148939 6.223 9.615 18.765 1.0625 -0.6755 -2.1646 46292TIP3 H248940 6.283 9.754 18.753 -2.5137 1.7923 3.8029 46293TIP3 OH248941 8.300 9.659 9.154 0.2923 -0.3097 0.7271 46293TIP3 H148942 8.323 9.712 9.230 0.3170 -0.3746 0.7645 46293TIP3 H248943 8.384 9.633 9.117 0.3120 -2.1135 1.9394 46294TIP3 OH248944 3.087 5.120 22.278 0.3270 0.2423 0.5922 46294TIP3 H148945 3.058 5.029 22.280 0.0380 0.3136 -0.2442 46294TIP3 H248946 3.183 5.114 22.278 0.3123 -0.0863 -0.3117 46295TIP3 OH248947 5.793 10.585 19.934 0.5413 0.3205 0.1814 46295TIP3 H148948 5.858 10.544 19.991 0.8128 0.6419 0.1008 46295TIP3 H248949 5.812 10.679 19.939 0.1192 0.4118 0.1162 46296TIP3 OH248950 8.158 7.404 3.462 -0.7842 0.4473 0.7096 46296TIP3 H148951 8.185 7.405 3.370 -1.0053 -0.7137 0.6122 46296TIP3 H248952 8.176 7.314 3.491 0.7795 1.1830 2.2605 46297TIP3 OH248953 7.527 11.090 19.403 -0.0486 -0.8836 0.3287 46297TIP3 H148954 7.469 11.128 19.468 -0.2984 -2.5918 1.1639 46297TIP3 H248955 7.469 11.067 19.330 0.2750 1.3019 -0.6910 46298TIP3 OH248956 4.595 5.229 0.022 0.1616 0.4107 0.5076 46298TIP3 H148957 4.617 5.225 0.115 -1.8738 -0.8257 1.0028 46298TIP3 H248958 4.584 5.138 -0.004 0.8251 0.7397 -0.9954 46299TIP3 OH248959 1.974 6.532 1.100 0.3921 0.5149 -0.1540 46299TIP3 H148960 2.024 6.614 1.101 0.3407 0.5661 -0.9531 46299TIP3 H248961 1.923 6.536 1.019 -0.8409 0.4174 0.5906 46300TIP3 OH248962 11.392 6.111 20.042 0.1800 -0.3386 -0.1476 46300TIP3 H148963 11.453 6.063 19.985 0.1447 0.5999 -1.0066 46300TIP3 H248964 11.422 6.201 20.038 -1.4333 0.2045 -0.8353 46301TIP3 OH248965 9.299 5.057 20.861 -0.4025 0.1682 -0.0003 46301TIP3 H148966 9.322 5.020 20.946 -0.7792 0.4227 0.2174 46301TIP3 H248967 9.252 5.138 20.882 0.8294 1.0468 -0.4493 46302TIP3 OH248968 6.686 6.599 19.738 -0.3587 -0.3670 -0.6362 46302TIP3 H148969 6.665 6.529 19.677 -0.9708 -1.5577 0.8818 46302TIP3 H248970 6.724 6.668 19.683 1.4726 -2.3639 -2.0344 46303TIP3 OH248971 0.325 2.165 2.470 0.4972 0.7788 -0.3820 46303TIP3 H148972 0.311 2.260 2.469 0.8828 0.8580 0.5547 46303TIP3 H248973 0.329 2.143 2.563 -0.6107 -0.3179 -0.5685 46304TIP3 OH248974 9.277 7.949 0.506 0.7915 -0.1429 0.3338 46304TIP3 H148975 9.206 7.992 0.553 -0.3201 0.6492 -1.9673 46304TIP3 H248976 9.333 8.021 0.477 1.9987 -0.6929 1.1900 46305TIP3 OH248977 0.497 6.931 2.448 0.0403 0.6513 -0.1515 46305TIP3 H148978 0.503 6.861 2.383 -0.3004 2.0820 -1.8069 46305TIP3 H248979 0.403 6.938 2.466 0.2488 -0.8364 1.8235 46306TIP3 OH248980 5.950 10.438 0.987 -0.1024 0.2255 0.3043 46306TIP3 H148981 6.030 10.476 0.950 -0.3600 -0.9579 -1.5966 46306TIP3 H248982 5.880 10.498 0.962 -0.3867 -0.9368 -1.9630 46307TIP3 OH248983 10.805 6.666 20.851 0.1392 -0.0856 0.0914 46307TIP3 H148984 10.769 6.666 20.940 0.6050 -0.3231 0.2822 46307TIP3 H248985 10.852 6.583 20.845 0.8710 0.3382 -0.0706 46308TIP3 OH248986 0.083 10.330 3.271 0.3319 0.1496 0.1442 46308TIP3 H148987 0.053 10.297 3.187 2.5602 -1.3888 -0.1276 46308TIP3 H248988 0.150 10.395 3.249 -0.5258 1.2639 0.7372 46309TIP3 OH248989 10.878 5.885 1.532 0.0531 0.3622 -0.2954 46309TIP3 H148990 10.941 5.936 1.582 -1.2631 1.3500 0.4133 46309TIP3 H248991 10.904 5.794 1.545 -0.9064 0.4632 3.2619 46310TIP3 OH248992 0.372 11.103 22.318 0.3589 -0.1714 0.8056 46310TIP3 H148993 0.371 11.180 22.261 0.4212 1.0245 2.3524 46310TIP3 H248994 0.322 11.037 22.269 -1.6716 1.5605 0.3704 46311TIP3 OH248995 4.800 5.095 0.999 -0.6457 -0.1277 0.2988 46311TIP3 H148996 4.807 5.140 1.083 -0.9007 0.0789 0.2105 46311TIP3 H248997 4.752 5.156 0.943 -0.2806 -0.1697 -0.0642 46312TIP3 OH248998 3.622 5.935 20.274 0.4136 0.6843 -0.4171 46312TIP3 H148999 3.692 5.945 20.339 -0.0812 -0.7500 0.3890 46312TIP3 H249000 3.653 5.865 20.217 -0.2367 0.2373 -0.2248 46313TIP3 OH249001 3.072 11.406 1.047 0.4329 -0.2365 -0.1203 46313TIP3 H149002 3.152 11.353 1.053 -0.7718 -2.1702 -0.1666 46313TIP3 H249003 3.043 11.395 0.956 0.5071 1.1342 -0.3389 46314TIP3 OH249004 -0.030 8.307 2.307 -0.5121 -0.4829 -0.1560 46314TIP3 H149005 0.052 8.325 2.352 0.4188 -2.2488 -1.0381 46314TIP3 H249006 -0.007 8.307 2.214 -1.3740 -1.5615 -0.3943 46315TIP3 OH249007 0.676 8.057 3.603 0.4482 0.4465 0.0147 46315TIP3 H149008 0.727 8.002 3.543 0.0409 0.5245 -0.4059 46315TIP3 H249009 0.587 8.022 3.599 0.0919 1.3787 -0.5755 46316TIP3 OH249010 11.461 5.750 22.060 -0.6763 0.6207 0.3939 46316TIP3 H149011 11.553 5.765 22.083 -0.9333 0.9683 1.2189 46316TIP3 H249012 11.426 5.838 22.045 -0.1969 0.4103 -2.7620 46317TIP3 OH249013 3.003 0.037 19.894 -0.4777 0.1763 -0.0049 46317TIP3 H149014 3.045 0.107 19.943 2.0947 -1.9315 1.0900 46317TIP3 H249015 2.959 -0.016 19.961 -3.7598 1.4654 -0.9769 46318TIP3 OH249016 10.370 7.298 21.621 0.2748 -0.0485 -1.0355 46318TIP3 H149017 10.436 7.345 21.568 0.4515 -1.1578 -1.8356 46318TIP3 H249018 10.287 7.320 21.580 0.0880 1.4886 0.0769 46319TIP3 OH249019 3.556 1.393 0.913 -0.4215 0.6310 0.1195 46319TIP3 H149020 3.548 1.475 0.864 2.3533 0.2473 -1.2294 46319TIP3 H249021 3.644 1.397 0.951 -0.5568 -1.3350 0.7500 46320TIP3 OH249022 8.441 0.704 19.110 -0.1779 0.4091 0.3216 46320TIP3 H149023 8.531 0.671 19.117 0.3114 1.5551 -0.2833 46320TIP3 H249024 8.418 0.729 19.199 0.9365 2.1350 0.1747 46321TIP3 OH249025 4.889 4.239 20.152 0.7090 -0.6899 -0.3431 46321TIP3 H149026 4.865 4.213 20.063 0.3844 -0.0032 -0.4638 46321TIP3 H249027 4.936 4.322 20.140 -0.2660 -0.0410 0.1993 46322TIP3 OH249028 7.736 1.302 22.115 0.3313 -0.6016 0.0459 46322TIP3 H149029 7.700 1.377 22.068 -0.9197 -0.6387 0.9140 46322TIP3 H249030 7.683 1.295 22.194 0.3726 -2.4317 -0.0390 46323TIP3 OH249031 10.173 1.108 2.649 0.4302 0.2525 -0.5672 46323TIP3 H149032 10.121 1.143 2.721 -0.6151 1.6342 -1.9391 46323TIP3 H249033 10.113 1.105 2.574 1.6838 -0.3850 -1.6072 46324TIP3 OH249034 9.962 5.021 18.989 -0.5333 -0.3045 0.4637 46324TIP3 H149035 9.870 5.029 18.963 -0.7941 -4.3060 -0.5864 46324TIP3 H249036 9.960 4.969 19.070 0.7933 -1.1561 -0.0167 46325TIP3 OH249037 -0.017 7.369 19.550 -0.2675 0.3130 0.5566 46325TIP3 H149038 0.039 7.394 19.624 -1.6200 0.0927 1.7009 46325TIP3 H249039 0.022 7.288 19.517 -2.4328 -2.6543 4.4003 46326TIP3 OH249040 11.328 9.891 0.340 0.4814 -0.4388 0.1379 46326TIP3 H149041 11.346 9.805 0.301 -1.4082 -0.0849 -1.7145 46326TIP3 H249042 11.305 9.946 0.265 1.2812 1.6086 1.3283 46327TIP3 OH249043 5.875 7.828 21.061 0.1123 0.1858 0.2687 46327TIP3 H149044 5.812 7.870 21.119 0.9253 1.5264 0.2201 46327TIP3 H249045 5.840 7.740 21.047 -0.8040 0.3053 1.6702 46328TIP3 OH249046 5.703 9.661 19.998 -0.3708 0.1776 -0.2585 46328TIP3 H149047 5.619 9.660 19.951 -0.7148 0.2148 0.3431 46328TIP3 H249048 5.686 9.714 20.076 0.4279 0.8272 -0.5077 46329TIP3 OH249049 6.560 11.400 18.310 -0.1164 0.3066 -0.0412 46329TIP3 H149050 6.524 11.329 18.256 -0.8878 -0.0805 0.9571 46329TIP3 H249051 6.486 11.457 18.327 0.9355 2.7738 -2.8539 46330TIP3 OH249052 7.239 7.121 21.182 0.0920 0.5662 -0.0682 46330TIP3 H149053 7.303 7.184 21.215 0.2414 0.0838 0.5957 46330TIP3 H249054 7.154 7.163 21.196 0.1081 0.1566 1.5052 46331TIP3 OH249055 3.461 4.517 2.620 -0.1996 0.1501 -0.1977 46331TIP3 H149056 3.405 4.531 2.696 1.3883 -0.1493 1.0809 46331TIP3 H249057 3.535 4.467 2.654 0.9372 0.6767 -1.7883 46332TIP3 OH249058 6.338 4.993 20.416 0.5673 -0.2695 0.3201 46332TIP3 H149059 6.354 5.087 20.423 -1.3272 0.2020 -0.8983 46332TIP3 H249060 6.410 4.959 20.363 -1.1348 1.4005 -3.3942 46333TIP3 OH249061 8.286 10.629 21.932 -0.4884 -0.1022 0.2152 46333TIP3 H149062 8.234 10.709 21.925 -0.0553 0.1761 0.1419 46333TIP3 H249063 8.302 10.602 21.842 0.8157 0.6850 0.1902 46334TIP3 OH249064 9.749 8.562 0.095 0.4230 0.3822 0.6807 46334TIP3 H149065 9.829 8.514 0.073 0.4197 -0.7619 2.8834 46334TIP3 H249066 9.679 8.497 0.085 0.1486 0.5305 1.5648 46335TIP3 OH249067 4.965 7.413 3.101 -0.4380 0.7792 -0.2063 46335TIP3 H149068 5.047 7.364 3.108 -1.5264 -1.3008 -0.8489 46335TIP3 H249069 4.901 7.359 3.149 -1.7268 1.5677 -0.9657 46336TIP3 OH249070 6.868 4.784 0.199 0.5322 0.0058 0.2336 46336TIP3 H149071 6.943 4.739 0.238 0.0878 0.4458 1.6752 46336TIP3 H249072 6.804 4.715 0.183 1.2439 -0.3842 -1.0740 46337TIP3 OH249073 0.355 5.433 2.472 0.2577 0.2660 -0.5351 46337TIP3 H149074 0.343 5.368 2.402 -0.8303 -0.8478 0.6317 46337TIP3 H249075 0.429 5.400 2.523 3.5319 2.9475 -3.0953 46338TIP3 OH249076 5.046 3.462 2.725 0.1978 0.1686 -0.3924 46338TIP3 H149077 5.023 3.374 2.754 1.2172 -0.3504 -1.0520 46338TIP3 H249078 4.964 3.501 2.696 -0.0347 -1.2265 -1.7315 46339TIP3 OH249079 3.371 3.704 2.849 0.1327 0.1240 0.0539 46339TIP3 H149080 3.376 3.691 2.943 -0.4847 -0.8478 -0.0383 46339TIP3 H249081 3.460 3.684 2.817 -0.3038 -2.2447 0.1361 46340TIP3 OH249082 6.542 6.300 3.028 -0.2779 -0.1639 0.2003 46340TIP3 H149083 6.609 6.312 2.961 2.1206 -0.1411 2.4398 46340TIP3 H249084 6.491 6.225 2.997 -0.1497 0.6651 -2.2504 46341TIP3 OH249085 10.378 6.115 2.955 -0.5056 -0.3876 -0.5325 46341TIP3 H149086 10.317 6.183 2.984 -0.4253 -0.1121 -1.0030 46341TIP3 H249087 10.335 6.074 2.880 -0.3513 -0.5467 -0.5353 46342TIP3 OH249088 9.335 3.242 2.069 -0.0071 0.1226 -0.8085 46342TIP3 H149089 9.335 3.319 2.011 0.6460 1.4700 0.8878 46342TIP3 H249090 9.247 3.241 2.106 -0.0311 0.0280 -0.8696 46343TIP3 OH249091 10.705 7.340 2.759 -0.5568 -0.0080 0.2881 46343TIP3 H149092 10.775 7.361 2.820 0.3893 -2.0487 -0.0015 46343TIP3 H249093 10.745 7.347 2.672 -0.1924 -2.5770 0.1603 46344TIP3 OH249094 6.462 6.301 21.302 0.3929 0.1295 0.0005 46344TIP3 H149095 6.400 6.361 21.260 -0.8130 -0.1424 1.3053 46344TIP3 H249096 6.499 6.352 21.374 3.0541 0.8660 -1.7326 46345TIP3 OH249097 9.602 6.166 1.745 -0.5191 -0.1531 -0.2796 46345TIP3 H149098 9.543 6.093 1.763 0.1099 -1.0928 -1.7731 46345TIP3 H249099 9.690 6.131 1.761 0.0030 -0.6849 -3.4772 46346TIP3 OH249100 11.573 7.064 2.740 0.1560 0.7607 -0.1254 46346TIP3 H149101 11.494 7.014 2.761 0.9336 -0.1864 0.6442 46346TIP3 H249102 11.546 7.124 2.671 -1.3607 0.7867 0.4447 46347TIP3 OH249103 5.575 9.658 21.477 -0.7357 0.7308 -0.1507 46347TIP3 H149104 5.509 9.600 21.515 -0.2962 0.9165 0.9264 46347TIP3 H249105 5.618 9.698 21.552 1.1205 0.0463 -0.7852 46348TIP3 OH249106 6.182 6.554 21.496 0.4783 0.4349 -0.3316 46348TIP3 H149107 6.182 6.472 21.545 1.5597 1.7750 2.1030 46348TIP3 H249108 6.187 6.527 21.405 0.9869 -2.1909 0.3808 46349TIP3 OH249109 2.531 9.266 19.469 -0.0411 -0.0431 0.0755 46349TIP3 H149110 2.604 9.308 19.515 -0.4722 0.9763 -0.1365 46349TIP3 H249111 2.572 9.196 19.418 1.3318 2.3916 -2.4916 46350TIP3 OH249112 0.616 9.128 1.913 0.1843 -0.0863 -0.2364 46350TIP3 H149113 0.601 9.035 1.925 -0.1833 -0.0214 -0.1814 46350TIP3 H249114 0.547 9.156 1.853 -0.6827 0.4571 0.9773 46351TIP3 OH249115 8.426 0.073 3.499 0.4506 0.1330 0.0896 46351TIP3 H149116 8.454 -0.009 3.539 -0.0734 -1.1485 -1.9819 46351TIP3 H249117 8.342 0.051 3.458 2.7659 -0.1121 -5.3774 46352TIP3 OH249118 5.505 0.372 21.916 0.2207 -0.1709 0.0873 46352TIP3 H149119 5.581 0.407 21.963 -1.0459 2.3058 0.4450 46352TIP3 H249120 5.516 0.403 21.826 -0.7901 0.9915 0.3449 46353TIP3 OH249121 2.440 7.782 3.677 0.4002 0.0677 0.0090 46353TIP3 H149122 2.383 7.859 3.678 0.1317 -0.1087 -0.9238 46353TIP3 H249123 2.528 7.817 3.690 0.2054 0.4507 0.3348 46354TIP3 OH249124 2.785 1.917 18.822 0.1206 0.0055 -0.2424 46354TIP3 H149125 2.756 2.009 18.827 1.4712 0.5844 -2.0728 46354TIP3 H249126 2.875 1.919 18.854 0.1150 -0.7305 -0.1741 46355TIP3 OH249127 2.117 1.754 21.971 0.0534 0.7547 0.2550 46355TIP3 H149128 2.079 1.801 22.045 -1.6764 -0.4312 0.1747 46355TIP3 H249129 2.133 1.666 22.005 -1.4705 -0.0316 -0.9375 46356TIP3 OH249130 10.938 10.220 19.613 -0.9133 0.6678 -0.3930 46356TIP3 H149131 11.015 10.226 19.557 -1.0779 0.8419 -0.6024 46356TIP3 H249132 10.932 10.127 19.635 -0.3103 0.7432 0.1030 46357TIP3 OH249133 10.088 1.344 21.728 0.5377 0.7280 0.2961 46357TIP3 H149134 10.182 1.334 21.713 0.3593 -1.0838 0.2163 46357TIP3 H249135 10.081 1.424 21.780 2.0983 0.9784 0.1797 46358TIP3 OH249136 5.647 2.242 19.456 -0.1454 -0.4581 0.4780 46358TIP3 H149137 5.648 2.241 19.361 0.2591 1.4396 0.4210 46358TIP3 H249138 5.561 2.277 19.479 0.0474 -0.1729 0.7783 46359TIP3 OH249139 9.373 0.707 20.241 -0.4948 -0.2732 -0.0159 46359TIP3 H149140 9.292 0.713 20.292 1.7878 0.1310 3.9891 46359TIP3 H249141 9.422 0.786 20.265 1.2758 -0.6967 -1.9918 46360TIP3 OH249142 8.858 1.486 1.800 0.1799 -0.4011 0.1146 46360TIP3 H149143 8.842 1.559 1.741 0.8615 0.0928 0.5236 46360TIP3 H249144 8.953 1.486 1.812 0.0205 -0.2514 1.5128 46361TIP3 OH249145 4.802 3.850 19.544 0.4079 -0.0633 -0.8495 46361TIP3 H149146 4.865 3.806 19.602 -1.3122 0.4323 1.5360 46361TIP3 H249147 4.765 3.780 19.491 0.5174 -0.8956 0.1394 46362TIP3 OH249148 4.952 2.994 2.759 -0.1166 0.0552 -0.1285 46362TIP3 H149149 5.010 3.019 2.830 -0.5680 1.7464 -0.3039 46362TIP3 H249150 4.912 2.912 2.788 0.7494 -0.0196 0.9186 46363TIP3 OH249151 11.001 8.341 1.981 0.6114 0.0812 0.4013 46363TIP3 H149152 11.008 8.246 1.979 -0.5152 -0.0062 0.0489 46363TIP3 H249153 11.086 8.370 2.015 0.4696 -1.1118 1.9082 46364TIP3 OH249154 2.811 3.309 21.637 -0.0101 0.2236 -0.2249 46364TIP3 H149155 2.853 3.329 21.553 2.0166 -0.0716 0.6845 46364TIP3 H249156 2.810 3.392 21.684 -0.6644 0.2672 -0.2931 46365TIP3 OH249157 10.084 0.712 21.127 0.0749 0.1026 0.4794 46365TIP3 H149158 10.087 0.617 21.137 -0.0737 0.2058 1.7340 46365TIP3 H249159 10.156 0.744 21.182 2.8108 0.5692 -3.0613 46366TIP3 OH249160 5.036 1.181 0.806 0.1326 0.0757 0.3147 46366TIP3 H149161 4.981 1.194 0.729 1.1501 -0.8572 -0.6054 46366TIP3 H249162 4.989 1.225 0.877 -0.8658 0.9010 -0.8133 46367TIP3 OH249163 4.281 0.465 2.337 0.2217 -0.3435 0.6266 46367TIP3 H149164 4.311 0.374 2.348 -0.7923 -0.5978 1.4822 46367TIP3 H249165 4.290 0.481 2.243 0.7443 -1.2075 0.5090 46368TIP3 OH249166 0.405 0.234 21.944 0.1146 0.3594 0.1544 46368TIP3 H149167 0.366 0.175 21.879 0.0853 0.2376 0.2820 46368TIP3 H249168 0.444 0.175 22.009 -2.0119 0.3973 1.5753 46369TIP3 OH249169 6.152 0.181 19.802 -0.4789 -0.3267 0.2988 46369TIP3 H149170 6.150 0.132 19.884 1.9187 0.5539 0.9673 46369TIP3 H249171 6.103 0.127 19.741 -0.2893 -2.1891 1.7077 46370TIP3 OH249172 1.216 11.455 20.163 0.2149 0.1387 -0.5973 46370TIP3 H149173 1.203 11.482 20.254 -1.1989 0.6441 -0.9206 46370TIP3 H249174 1.311 11.442 20.155 0.8388 3.3684 0.0584 46371TIP3 OH249175 0.455 9.842 0.445 -0.2265 0.3033 0.2007 46371TIP3 H149176 0.425 9.888 0.367 -1.6922 0.0789 0.6157 46371TIP3 H249177 0.447 9.749 0.424 -1.1068 0.2392 0.7897 46372TIP3 OH249178 1.193 9.465 1.248 0.1616 0.1855 0.7340 46372TIP3 H149179 1.153 9.380 1.268 0.8618 -0.2040 0.5040 46372TIP3 H249180 1.119 9.521 1.224 -0.2704 -0.4580 0.5297 46373TIP3 OH249181 8.081 4.761 4.064 0.2469 0.2363 -0.8111 46373TIP3 H149182 8.142 4.727 4.129 -1.2132 -0.2342 0.3674 46373TIP3 H249183 8.088 4.701 3.990 -0.3304 -1.0608 0.1649 46374TIP3 OH249184 6.231 5.402 2.913 -0.7716 -0.2551 0.5306 46374TIP3 H149185 6.224 5.322 2.860 0.0854 0.5430 -0.8648 46374TIP3 H249186 6.285 5.376 2.988 -2.6435 -1.6096 1.4930 46375TIP3 OH249187 9.968 9.750 22.118 0.4577 0.2023 -0.0343 46375TIP3 H149188 9.920 9.667 22.117 0.8970 -0.0709 0.4980 46375TIP3 H249189 9.939 9.796 22.040 -0.6733 0.0482 0.2756 46376TIP3 OH249190 8.643 10.360 1.776 -0.1234 0.2995 -0.1440 46376TIP3 H149191 8.564 10.374 1.828 -0.8506 -1.3427 -0.7472 46376TIP3 H249192 8.672 10.272 1.800 0.2406 0.0125 -1.5581 46377TIP3 OH249193 2.058 1.540 19.256 0.3353 -0.2463 0.5241 46377TIP3 H149194 2.059 1.601 19.329 -0.8423 0.0593 0.3066 46377TIP3 H249195 2.132 1.481 19.273 0.7582 0.4991 1.3552 46378TIP3 OH249196 4.486 4.549 21.952 -0.4844 0.3585 -0.4438 46378TIP3 H149197 4.438 4.483 22.001 -0.8102 -1.2135 -2.7390 46378TIP3 H249198 4.577 4.541 21.983 -0.8739 0.2375 0.7035 46379TIP3 OH249199 8.017 8.989 3.736 -0.2122 -0.6714 0.4335 46379TIP3 H149200 8.080 8.932 3.779 0.8705 -1.3278 -1.8613 46379TIP3 H249201 8.042 9.077 3.764 0.8687 -1.0266 0.6536 46380TIP3 OH249202 8.292 3.932 22.309 -0.4383 -0.0685 0.1055 46380TIP3 H149203 8.258 3.979 22.233 0.4124 -1.8749 -1.4827 46380TIP3 H249204 8.215 3.915 22.364 -1.1296 0.9597 -0.5229 46381TIP3 OH249205 5.759 10.194 20.705 0.4208 0.1111 -0.5412 46381TIP3 H149206 5.671 10.228 20.686 -0.4617 -1.0648 1.0649 46381TIP3 H249207 5.755 10.103 20.677 1.3521 0.2040 -0.9986 46382TIP3 OH249208 11.273 7.759 1.382 0.1998 0.0021 0.4892 46382TIP3 H149209 11.251 7.671 1.351 1.2183 -0.0422 -0.1757 46382TIP3 H249210 11.333 7.793 1.315 1.2238 0.5184 1.6357 46383TIP3 OH249211 9.806 4.103 22.086 -0.7569 -0.0404 0.4768 46383TIP3 H149212 9.799 4.198 22.097 1.9024 0.0291 2.8937 46383TIP3 H249213 9.885 4.091 22.033 0.7334 -0.8427 2.7367 46384TIP3 OH249214 5.261 3.169 2.487 0.2262 -0.1011 -0.5828 46384TIP3 H149215 5.166 3.184 2.494 0.1355 -0.8231 -0.0962 46384TIP3 H249216 5.277 3.093 2.543 0.7168 -1.4857 -2.5087 46385TIP3 OH249217 5.045 7.138 3.145 -0.1713 0.2713 -0.6481 46385TIP3 H149218 4.979 7.148 3.076 -1.8903 2.1914 1.1338 46385TIP3 H249219 5.000 7.089 3.214 0.9394 -0.1134 -0.1818 46386TIP3 OH249220 10.742 6.357 2.652 -0.3289 0.3496 0.2279 46386TIP3 H149221 10.705 6.431 2.701 0.9535 0.0825 1.6819 46386TIP3 H249222 10.800 6.313 2.714 -0.5697 -1.5350 -0.7841 46387TIP3 OH249223 5.167 5.070 18.865 -0.0739 -0.2866 -0.0960 46387TIP3 H149224 5.165 5.023 18.782 -1.2112 -0.2442 -0.1171 46387TIP3 H249225 5.120 5.012 18.926 0.0527 0.0341 0.3114 46388TIP3 OH249226 2.968 4.923 22.041 -0.1960 -0.1004 0.2502 46388TIP3 H149227 3.061 4.898 22.048 0.3800 1.8933 0.4596 46388TIP3 H249228 2.936 4.919 22.131 -0.3998 -1.0655 0.1391 46389TIP3 OH249229 1.148 1.703 22.262 0.0763 0.0833 -0.1077 46389TIP3 H149230 1.104 1.627 22.225 -0.2712 0.7422 -1.1069 46389TIP3 H249231 1.242 1.683 22.256 -0.0313 -0.9483 1.1998 46390TIP3 OH249232 8.763 11.151 0.223 -0.0874 -0.6914 0.1458 46390TIP3 H149233 8.848 11.168 0.182 0.8548 -1.8161 1.5325 46390TIP3 H249234 8.700 11.155 0.151 0.8086 2.1342 -0.6276 46391TIP3 OH249235 6.399 0.139 2.788 0.1693 0.0684 -0.5431 46391TIP3 H149236 6.434 0.196 2.719 -0.5203 1.0293 -0.1157 46391TIP3 H249237 6.372 0.060 2.741 -0.3582 0.7342 -1.3993 46392TIP3 OH249238 5.271 0.192 19.353 0.3469 0.1836 0.0680 46392TIP3 H149239 5.256 0.103 19.382 2.7265 -1.1738 -2.4023 46392TIP3 H249240 5.226 0.199 19.269 0.6768 1.1010 -0.0544 46393TIP3 OH249241 4.135 9.448 1.503 0.1452 -0.1431 -0.7196 46393TIP3 H149242 4.140 9.515 1.571 -1.5282 -1.0736 0.3955 46393TIP3 H249243 4.043 9.421 1.502 0.6238 -1.9252 -1.6187 46394TIP3 OH249244 7.546 0.615 1.728 -0.0630 0.1378 -0.8067 46394TIP3 H149245 7.471 0.556 1.738 0.8464 -0.9870 -0.3546 46394TIP3 H249246 7.567 0.611 1.635 0.4359 -0.8597 -0.6710 46395TIP3 OH249247 7.026 4.156 0.476 -0.5919 0.4275 0.1583 46395TIP3 H149248 7.103 4.204 0.446 -0.1343 -1.2652 -1.5528 46395TIP3 H249249 7.025 4.171 0.571 0.6747 2.0981 -0.0309 46396TIP3 OH249250 5.349 9.650 0.806 0.1720 0.3152 -0.1741 46396TIP3 H149251 5.380 9.736 0.776 -0.6128 0.5378 -0.3675 46396TIP3 H249252 5.414 9.623 0.871 0.1440 1.2923 0.2713 46397TIP3 OH249253 8.463 7.211 0.953 0.1155 0.3729 -0.0322 46397TIP3 H149254 8.551 7.220 0.917 -0.6413 2.2121 -1.5237 46397TIP3 H249255 8.470 7.137 1.014 3.2218 1.8588 1.6177 46398TIP3 OH249256 4.746 3.083 3.059 -0.5198 -0.2496 0.1638 46398TIP3 H149257 4.734 3.076 2.964 0.5890 2.1554 -0.2478 46398TIP3 H249258 4.839 3.064 3.072 -0.4697 0.3029 0.6334 46399TIP3 OH249259 6.430 5.463 1.512 -0.1629 -0.1434 0.0313 46399TIP3 H149260 6.394 5.432 1.429 -3.4287 -1.3387 1.7047 46399TIP3 H249261 6.393 5.551 1.523 -2.0367 -1.0237 1.3430 46400TIP3 OH249262 8.446 0.500 21.125 0.0367 -0.5741 0.2667 46400TIP3 H149263 8.511 0.472 21.059 -1.0814 -1.5937 -0.4471 46400TIP3 H249264 8.368 0.449 21.105 -1.4174 1.4835 0.3436 46401TIP3 OH249265 10.381 4.159 1.524 0.2810 0.1509 0.3797 46401TIP3 H149266 10.436 4.094 1.569 -0.9833 -0.0760 1.6488 46401TIP3 H249267 10.339 4.110 1.454 0.5204 -0.0247 0.3563 46402TIP3 OH249268 4.247 5.322 0.484 -0.2477 -0.1193 -0.6125 46402TIP3 H149269 4.285 5.345 0.399 -1.7084 1.3206 -0.9437 46402TIP3 H249270 4.201 5.240 0.468 1.7840 -1.3430 -0.4574 46403TIP3 OH249271 3.234 3.432 0.072 -0.6250 0.0226 0.4898 46403TIP3 H149272 3.297 3.383 0.124 0.7971 0.4892 -0.7272 46403TIP3 H249273 3.228 3.384 -0.011 0.3855 1.5249 -0.5201 46404TIP3 OH249274 0.697 0.643 2.916 -0.2788 0.0426 -0.1152 46404TIP3 H149275 0.611 0.676 2.941 -0.6034 0.5125 -1.7544 46404TIP3 H249276 0.753 0.662 2.992 -1.2164 1.3185 0.2853 46405TIP3 OH249277 4.729 5.841 3.385 0.4277 0.2729 -0.3879 46405TIP3 H149278 4.783 5.891 3.447 -0.3342 1.8654 -0.9517 46405TIP3 H249279 4.787 5.821 3.312 0.8914 -0.2004 0.0998 46406TIP3 OH249280 9.581 7.567 1.458 -0.4993 -0.1617 -0.8077 46406TIP3 H149281 9.527 7.642 1.432 -1.4019 0.2724 2.0102 46406TIP3 H249282 9.671 7.600 1.456 -0.7564 0.5425 -1.0304 46407TIP3 OH249283 4.154 1.991 2.031 0.1901 -0.0763 0.0556 46407TIP3 H149284 4.201 1.915 2.067 2.2218 0.8012 -0.6145 46407TIP3 H249285 4.098 1.954 1.963 1.0515 -0.9954 -0.1790 46408TIP3 OH249286 0.373 6.408 1.842 -0.9008 0.3599 0.2382 46408TIP3 H149287 0.335 6.339 1.896 -1.1874 1.4792 1.5077 46408TIP3 H249288 0.388 6.366 1.757 2.2423 -2.3415 1.8535 46409TIP3 OH249289 3.115 1.128 1.952 -0.1078 -0.4065 -0.1086 46409TIP3 H149290 3.040 1.069 1.954 0.7141 -1.4429 1.1777 46409TIP3 H249291 3.190 1.071 1.935 0.5621 0.4343 -0.0413 46410TIP3 OH249292 4.002 5.370 21.706 -0.6260 -0.1597 -0.3554 46410TIP3 H149293 3.909 5.348 21.715 -0.7784 0.0441 -1.3187 46410TIP3 H249294 4.007 5.461 21.734 -0.6966 -0.2051 -0.1924 46411TIP3 OH249295 6.915 5.187 3.349 -0.2134 0.2355 -0.0122 46411TIP3 H149296 6.865 5.238 3.285 -0.5460 0.6240 0.5456 46411TIP3 H249297 6.858 5.114 3.373 -0.0676 0.0591 -0.1961 46412TIP3 OH249298 11.386 5.547 20.978 0.1594 0.4708 -0.3278 46412TIP3 H149299 11.411 5.556 20.886 -0.6637 1.7464 -0.4592 46412TIP3 H249300 11.427 5.622 21.021 1.2946 -0.6146 0.5431 46413TIP3 OH249301 6.171 11.044 0.348 0.5883 -0.6002 0.0967 46413TIP3 H149302 6.119 11.023 0.271 0.3816 -0.0488 0.0822 46413TIP3 H249303 6.193 10.959 0.386 -1.5963 -0.8358 0.9605 46414TIP3 OH249304 10.929 11.182 2.791 -0.0815 -0.4339 0.3956 46414TIP3 H149305 10.860 11.164 2.855 1.2689 -3.3011 1.1918 46414TIP3 H249306 10.934 11.278 2.789 -1.3660 -0.1854 3.3046 46415TIP3 OH249307 6.894 4.352 22.123 0.5876 -0.6172 0.0258 46415TIP3 H149308 6.917 4.268 22.161 -0.7748 -0.6311 0.8589 46415TIP3 H249309 6.959 4.413 22.158 -1.0910 -0.4547 3.1532 46416TIP3 OH249310 1.630 2.021 18.918 0.3116 0.0641 0.1926 46416TIP3 H149311 1.652 2.064 18.835 1.2816 -0.6413 0.0657 46416TIP3 H249312 1.698 1.955 18.929 1.2212 1.2607 2.4151 46417TIP3 OH249313 1.759 1.225 19.234 0.4677 -0.0445 0.2627 46417TIP3 H149314 1.728 1.204 19.323 1.2145 -0.6369 0.3970 46417TIP3 H249315 1.760 1.320 19.231 1.1749 0.0013 1.1751 46418TIP3 OH249316 3.053 9.638 3.132 0.5114 -0.8099 0.3213 46418TIP3 H149317 3.122 9.610 3.192 0.0212 -0.6681 0.9668 46418TIP3 H249318 3.081 9.723 3.100 1.1511 -1.2325 -0.2642 46419TIP3 OH249319 10.523 6.713 20.166 -0.2816 -0.0604 -0.0800 46419TIP3 H149320 10.579 6.785 20.135 1.1531 -1.1348 -0.1154 46419TIP3 H249321 10.568 6.682 20.245 -1.9595 0.3521 1.0711 46420TIP3 OH249322 8.955 9.193 2.277 -0.4901 -0.9781 -0.9210 46420TIP3 H149323 8.907 9.132 2.333 -0.8993 0.7427 0.7033 46420TIP3 H249324 8.889 9.256 2.248 0.3818 0.2467 -0.3248 46421TIP3 OH249325 6.720 9.643 19.372 0.7051 0.0219 0.0184 46421TIP3 H149326 6.679 9.567 19.331 -1.4355 1.2367 -0.2493 46421TIP3 H249327 6.751 9.697 19.299 -0.0811 0.5816 0.0794 46422TIP3 OH249328 6.596 10.906 0.430 0.1169 -0.4431 -0.2125 46422TIP3 H149329 6.688 10.881 0.439 0.8012 1.8316 -0.3250 46422TIP3 H249330 6.599 10.995 0.395 -2.0816 0.4598 1.6807 46423TIP3 OH249331 3.419 9.246 3.611 0.1059 -0.0744 -0.4444 46423TIP3 H149332 3.388 9.199 3.688 -0.1274 -0.2576 -0.6465 46423TIP3 H249333 3.399 9.338 3.629 0.7669 -0.0229 0.0458 46424TIP3 OH249334 5.377 6.961 1.380 0.7423 -0.1227 -0.0455 46424TIP3 H149335 5.363 6.874 1.417 0.0148 0.0064 0.0052 46424TIP3 H249336 5.299 7.010 1.405 1.9337 1.0981 1.4733 46425TIP3 OH249337 3.162 9.335 21.538 0.1257 0.2595 -0.3976 46425TIP3 H149338 3.141 9.428 21.532 1.5473 0.7426 1.3587 46425TIP3 H249339 3.100 9.301 21.603 -1.5846 -0.4708 -2.3057 46426TIP3 OH249340 5.401 3.185 2.100 -0.3098 -0.6026 0.1344 46426TIP3 H149341 5.325 3.161 2.047 -0.5544 -1.1954 0.7365 46426TIP3 H249342 5.457 3.107 2.099 -1.5035 -1.6135 2.8034 46427TIP3 OH249343 2.321 3.735 19.422 1.2469 -0.3231 -0.0412 46427TIP3 H149344 2.276 3.714 19.504 3.0121 -2.1310 0.5575 46427TIP3 H249345 2.310 3.829 19.411 -0.0215 -0.2364 1.6509 46428TIP3 OH249346 5.435 1.462 19.986 -0.0276 0.5777 0.4231 46428TIP3 H149347 5.386 1.387 19.952 -0.6834 -0.6318 3.6621 46428TIP3 H249348 5.523 1.453 19.948 -0.4189 -1.1782 -0.1462 46429TIP3 OH249349 5.167 10.251 19.112 -0.1429 -0.2001 0.6547 46429TIP3 H149350 5.184 10.167 19.155 2.7312 -0.0959 -0.0546 46429TIP3 H249351 5.254 10.282 19.085 -1.1360 2.8814 0.6372 46430TIP3 OH249352 6.548 11.294 2.560 0.1044 -0.1470 0.0496 46430TIP3 H149353 6.549 11.377 2.512 0.2231 -0.7788 -1.0737 46430TIP3 H249354 6.632 11.292 2.605 -0.0858 0.5383 0.4645 46431TIP3 OH249355 6.511 5.780 22.478 -0.0501 0.9038 0.6749 46431TIP3 H149356 6.434 5.836 22.463 -0.9295 0.3615 2.7694 46431TIP3 H249357 6.475 5.691 22.480 0.8475 0.5301 0.4039 46432TIP3 OH249358 8.344 10.767 1.856 -0.1824 -0.8540 -0.4330 46432TIP3 H149359 8.288 10.844 1.842 0.4051 -0.2515 0.4354 46432TIP3 H249360 8.286 10.702 1.896 -0.1674 -0.0377 0.9924 46433TIP3 OH249361 1.300 2.422 18.709 0.3309 0.8781 -0.0563 46433TIP3 H149362 1.388 2.392 18.688 0.6545 2.2421 -0.7392 46433TIP3 H249363 1.295 2.511 18.673 -1.4634 0.6830 -0.3968 46434TIP3 OH249364 1.492 4.898 20.416 -0.1808 0.5716 -0.3498 46434TIP3 H149365 1.521 4.988 20.400 -0.8952 0.6033 -1.6407 46434TIP3 H249366 1.485 4.891 20.511 1.6336 1.3039 -0.1245 46435TIP3 OH249367 9.121 6.870 22.391 -0.4325 -0.2943 -0.4341 46435TIP3 H149368 9.179 6.944 22.374 -0.9863 0.0683 -0.8163 46435TIP3 H249369 9.090 6.884 22.480 -1.5121 0.6524 -0.9205 46436TIP3 OH249370 4.201 5.590 2.235 0.2893 0.8921 0.2560 46436TIP3 H149371 4.173 5.663 2.291 -1.6615 1.5530 -1.4890 46436TIP3 H249372 4.240 5.632 2.159 1.3550 0.0183 0.2859 46437TIP3 OH249373 4.995 5.068 1.926 -0.1512 1.0153 -0.2153 46437TIP3 H149374 5.074 5.024 1.957 -0.2049 2.2045 1.8201 46437TIP3 H249375 4.972 5.023 1.844 0.2636 -2.1351 1.2402 46438TIP3 OH249376 5.189 10.416 21.513 -0.0408 -0.2469 0.1621 46438TIP3 H149377 5.136 10.467 21.575 -0.1885 -1.4119 1.0203 46438TIP3 H249378 5.239 10.482 21.465 -0.2054 0.7102 1.2635 46439TIP3 OH249379 2.245 9.491 20.655 -0.5490 0.4794 0.4500 46439TIP3 H149380 2.174 9.521 20.712 -1.2649 -1.3537 0.5813 46439TIP3 H249381 2.205 9.486 20.568 -0.2930 0.3702 0.3389 46440TIP3 OH249382 7.757 8.521 0.641 0.2280 -0.4899 -0.2237 46440TIP3 H149383 7.791 8.597 0.593 0.0193 0.7202 1.4847 46440TIP3 H249384 7.693 8.558 0.702 -0.8505 -2.2072 -0.2652 46441TIP3 OH249385 10.956 4.550 2.392 0.0053 0.1550 0.3260 46441TIP3 H149386 10.924 4.518 2.476 -1.4596 -0.6553 -0.4997 46441TIP3 H249387 10.941 4.478 2.331 2.1062 0.2909 -0.4399 46442TIP3 OH249388 8.267 9.370 0.449 -0.2165 0.5007 0.5603 46442TIP3 H149389 8.233 9.281 0.453 1.5433 -0.1998 1.1171 46442TIP3 H249390 8.200 9.423 0.493 -1.3204 -0.5101 0.1596 46443TIP3 OH249391 0.081 1.818 21.538 0.6835 0.2486 0.0863 46443TIP3 H149392 0.082 1.861 21.624 2.8331 0.6854 -0.0942 46443TIP3 H249393 -0.011 1.816 21.513 0.1342 1.2506 1.8440 46444TIP3 OH249394 9.508 3.706 2.900 -0.0618 -0.1501 -0.2953 46444TIP3 H149395 9.549 3.788 2.873 2.5364 -1.5284 -0.9319 46444TIP3 H249396 9.566 3.671 2.968 -2.4911 -0.3125 1.8318 46445TIP3 OH249397 6.202 9.828 20.846 0.2050 -0.5014 0.1998 46445TIP3 H149398 6.237 9.828 20.757 -0.3897 -2.0742 -0.0632 46445TIP3 H249399 6.216 9.917 20.877 -1.8943 0.8423 -2.3779 46446TIP3 OH249400 9.961 9.307 0.730 -0.3599 -0.0848 -0.0276 46446TIP3 H149401 9.884 9.281 0.780 -0.9009 0.5984 -0.4810 46446TIP3 H249402 9.926 9.354 0.654 0.4957 0.1098 -0.3184 46447TIP3 OH249403 7.055 11.294 3.657 0.1660 0.3763 0.1510 46447TIP3 H149404 6.981 11.236 3.642 0.3143 0.2908 -0.2599 46447TIP3 H249405 7.056 11.308 3.752 -0.1769 0.1191 0.1926 46448TIP3 OH249406 1.843 4.558 19.573 -0.2399 -0.4034 0.5364 46448TIP3 H149407 1.814 4.593 19.489 0.0476 0.8334 0.9313 46448TIP3 H249408 1.779 4.592 19.636 0.0627 -0.5682 0.9359 46449TIP3 OH249409 2.234 7.234 21.862 -0.3977 0.2434 0.3153 46449TIP3 H149410 2.325 7.243 21.835 -0.8784 -0.8770 -1.9127 46449TIP3 H249411 2.201 7.324 21.868 0.5238 0.6125 -0.0647 46450TIP3 OH249412 8.474 5.744 21.098 0.2055 -0.0319 0.3531 46450TIP3 H149413 8.439 5.709 21.016 2.7358 -1.4482 -0.2121 46450TIP3 H249414 8.428 5.696 21.166 1.8673 -2.8834 -0.3809 46451TIP3 OH249415 2.915 6.040 20.797 -0.6635 0.0683 0.1831 46451TIP3 H149416 2.823 6.028 20.770 -0.6463 0.8914 -0.2833 46451TIP3 H249417 2.964 6.033 20.715 -0.4052 0.5931 0.2947 46452TIP3 OH249418 8.533 8.482 2.020 -0.1755 -0.9550 0.5049 46452TIP3 H149419 8.471 8.546 1.985 0.2316 -1.1009 -0.5120 46452TIP3 H249420 8.608 8.487 1.960 1.7522 0.7627 2.8559 46453TIP3 OH249421 1.733 3.438 22.012 0.3560 0.6337 -0.3360 46453TIP3 H149422 1.783 3.500 22.065 0.8619 -0.5458 0.6178 46453TIP3 H249423 1.766 3.352 22.038 -0.3555 -0.0499 -1.5908 46454TIP3 OH249424 8.227 9.442 19.498 -0.2357 -0.0722 -0.5254 46454TIP3 H149425 8.232 9.410 19.589 -3.4343 -1.8847 -0.8248 46454TIP3 H249426 8.197 9.366 19.448 1.6260 0.8186 -3.2200 46455TIP3 OH249427 9.888 3.042 22.425 -0.2651 -0.2492 -0.1137 46455TIP3 H149428 9.886 2.964 22.480 -0.6097 -0.3462 -0.2548 46455TIP3 H249429 9.978 3.049 22.395 0.1430 0.3247 1.1892 46456TIP3 OH249430 8.679 9.458 0.826 0.1032 -0.6174 -0.8380 46456TIP3 H149431 8.602 9.467 0.769 -0.6872 0.5226 0.3530 46456TIP3 H249432 8.746 9.512 0.784 -0.3286 -0.1421 -0.9233 46457TIP3 OH249433 7.989 3.892 22.269 0.0263 -0.0645 -0.1398 46457TIP3 H149434 7.917 3.903 22.206 0.2001 0.4406 -0.2509 46457TIP3 H249435 8.068 3.907 22.218 0.2089 -0.4453 0.0258 46458TIP3 OH249436 7.549 3.846 20.607 -0.0187 0.3930 0.4271 46458TIP3 H149437 7.518 3.767 20.563 -2.2340 0.8000 1.1412 46458TIP3 H249438 7.606 3.814 20.676 0.9434 -0.4182 -0.6902 46459TIP3 OH249439 1.163 1.725 0.873 0.2061 -0.2335 0.0748 46459TIP3 H149440 1.227 1.794 0.857 0.6908 -0.9457 -1.2338 46459TIP3 H249441 1.213 1.644 0.870 -0.2888 -0.6540 1.9770 46460TIP3 OH249442 7.810 10.899 3.133 0.5070 -0.2784 -0.2967 46460TIP3 H149443 7.737 10.923 3.190 -1.2190 -1.9497 -1.6549 46460TIP3 H249444 7.847 10.821 3.174 -1.1011 -1.8279 -1.6237 46461TIP3 OH249445 10.063 1.048 19.873 -0.2058 0.2450 -0.3696 46461TIP3 H149446 9.980 1.080 19.908 0.0077 0.3640 0.0279 46461TIP3 H249447 10.083 0.970 19.924 -0.4682 -0.2372 -0.9967 46462TIP3 OH249448 10.876 2.500 3.295 0.1024 0.3882 -0.1195 46462TIP3 H149449 10.891 2.578 3.348 -1.4924 -1.3739 3.2721 46462TIP3 H249450 10.782 2.501 3.277 0.0359 -0.8179 0.0943 46463TIP3 OH249451 9.398 10.040 1.061 0.3727 0.0298 -0.2189 46463TIP3 H149452 9.382 10.046 0.967 0.7425 1.1707 -0.2221 46463TIP3 H249453 9.312 10.020 1.099 -0.1956 1.5488 -0.6386 46464TIP3 OH249454 8.854 2.628 2.868 -0.8190 0.3733 -0.2490 46464TIP3 H149455 8.942 2.662 2.859 -0.9058 0.6601 -0.0483 46464TIP3 H249456 8.863 2.533 2.857 -0.2349 0.2017 1.3593 46465TIP3 OH249457 6.971 8.433 0.553 -0.2892 0.0255 -0.6144 46465TIP3 H149458 6.953 8.376 0.478 -1.1201 -0.8216 0.1878 46465TIP3 H249459 6.998 8.516 0.515 0.4813 -0.7488 -1.8338 46466TIP3 OH249460 0.551 2.247 19.111 -0.9769 -0.1242 0.3849 46466TIP3 H149461 0.625 2.276 19.164 -0.6242 0.5269 -0.4345 46466TIP3 H249462 0.478 2.301 19.142 -0.9989 -0.4077 0.8427 46467TIP3 OH249463 7.642 10.839 19.340 0.3731 0.5145 0.2694 46467TIP3 H149464 7.728 10.805 19.317 -0.5238 -1.7703 0.0939 46467TIP3 H249465 7.604 10.867 19.256 0.0688 -0.6710 -0.0070 46468TIP3 OH249466 0.057 8.636 2.933 -0.1980 0.2393 0.2584 46468TIP3 H149467 0.149 8.625 2.911 -0.5103 -0.2510 -0.8592 46468TIP3 H249468 0.046 8.592 3.017 0.3926 -0.4980 -0.0482 46469TIP3 OH249469 11.604 6.638 1.295 0.0208 0.4767 -0.5073 46469TIP3 H149470 11.599 6.733 1.281 2.1763 0.8982 1.0489 46469TIP3 H249471 11.520 6.615 1.334 -0.9966 1.5021 -1.9988 46470TIP3 OH249472 9.376 1.237 20.432 0.6300 0.4780 0.0787 46470TIP3 H149473 9.355 1.326 20.403 -0.8589 -0.3056 -1.4103 46470TIP3 H249474 9.353 1.236 20.525 -0.5468 1.3167 -0.1739 46471TIP3 OH249475 2.432 3.877 20.633 0.4596 0.2780 0.3962 46471TIP3 H149476 2.342 3.908 20.636 -0.2246 -1.6897 1.4628 46471TIP3 H249477 2.465 3.891 20.722 1.9052 2.7309 -0.4147 46472TIP3 OH249478 2.955 0.896 18.274 0.0434 -0.9729 0.0681 46472TIP3 H149479 3.022 0.961 18.255 0.4797 -1.7066 -1.0194 46472TIP3 H249480 3.003 0.823 18.313 -0.1411 -1.3913 -0.4639 46473TIP3 OH249481 5.409 10.532 2.929 -0.0149 0.2923 0.5500 46473TIP3 H149482 5.334 10.591 2.922 -0.6418 -0.4038 1.2578 46473TIP3 H249483 5.425 10.503 2.839 -0.3681 0.7068 0.3480 46474TIP3 OH249484 8.710 1.315 1.179 -0.3496 0.2489 -0.0042 46474TIP3 H149485 8.654 1.299 1.104 -0.9226 -2.1657 0.8468 46474TIP3 H249486 8.653 1.360 1.242 -0.4041 0.5907 -0.2926 46475TIP3 OH249487 7.267 10.726 1.791 0.1166 -0.2266 -0.2074 46475TIP3 H149488 7.172 10.735 1.781 0.2903 0.3870 -1.5044 46475TIP3 H249489 7.293 10.803 1.842 0.3045 1.5024 -2.7301 46476TIP3 OH249490 9.310 2.405 20.140 0.2633 0.3274 -0.7382 46476TIP3 H149491 9.332 2.363 20.223 0.0281 0.1511 -0.7655 46476TIP3 H249492 9.222 2.439 20.153 -0.2844 -0.8166 -1.3453 46477TIP3 OH249493 10.853 5.512 1.120 0.3517 -0.1368 0.1762 46477TIP3 H149494 10.850 5.543 1.211 -0.9507 -0.9347 0.4326 46477TIP3 H249495 10.946 5.492 1.105 0.6944 0.6474 1.0890 46478TIP3 OH249496 3.644 0.585 19.665 -0.2217 -0.5795 0.0861 46478TIP3 H149497 3.667 0.672 19.632 -0.3255 -1.0489 -1.3232 46478TIP3 H249498 3.555 0.570 19.631 -1.0865 -0.3745 2.1449 46479TIP3 OH249499 3.003 2.250 19.971 -0.5258 0.0389 -0.2542 46479TIP3 H149500 2.919 2.269 20.013 0.3743 -0.2922 1.7947 46479TIP3 H249501 3.016 2.323 19.909 -1.5054 1.0287 0.6685 46480TIP3 OH249502 9.386 3.862 18.631 -0.2539 0.0552 0.5645 46480TIP3 H149503 9.331 3.784 18.621 -0.4498 0.1299 0.9920 46480TIP3 H249504 9.452 3.855 18.562 0.6617 -1.2698 1.5203 46481TIP3 OH249505 8.335 4.994 1.132 -0.1873 -0.2531 0.2602 46481TIP3 H149506 8.398 4.923 1.146 0.0998 0.0478 0.5374 46481TIP3 H249507 8.321 5.031 1.220 0.1824 0.4498 0.0398 46482TIP3 OH249508 7.369 10.943 18.438 -0.3659 -0.4492 -1.2264 46482TIP3 H149509 7.384 10.854 18.469 1.7986 0.4156 0.5416 46482TIP3 H249510 7.275 10.958 18.450 -0.1879 -1.2192 2.4216 46483TIP3 OH249511 4.904 3.219 3.991 -0.3357 0.1332 -0.5366 46483TIP3 H149512 4.980 3.205 4.047 0.3507 -1.4410 -1.7672 46483TIP3 H249513 4.840 3.155 4.020 0.3013 -1.2033 -1.9523 46484TIP3 OH249514 8.127 6.156 3.318 -0.2402 0.5121 0.3163 46484TIP3 H149515 8.083 6.116 3.393 0.5205 -0.3934 0.2910 46484TIP3 H249516 8.081 6.119 3.242 0.0700 0.1396 0.3065 46485TIP3 OH249517 1.581 5.523 18.938 0.0295 0.5142 0.2183 46485TIP3 H149518 1.540 5.489 18.859 -0.5160 1.3534 0.1175 46485TIP3 H249519 1.653 5.463 18.957 -0.6760 -0.4673 -0.1340 46486TIP3 OH249520 9.750 11.563 0.978 0.0279 -0.0588 0.6149 46486TIP3 H149521 9.672 11.604 1.015 -0.7474 0.3101 -1.2992 46486TIP3 H249522 9.746 11.472 1.008 -2.0290 -0.4667 -0.7094 46487TIP3 OH249523 2.196 6.555 20.912 0.0598 0.2642 -0.0786 46487TIP3 H149524 2.157 6.533 20.996 0.7745 0.7465 0.3977 46487TIP3 H249525 2.134 6.617 20.872 -0.6767 -0.5889 -0.2785 46488TIP3 OH249526 6.432 0.439 20.880 0.0184 -0.1636 0.4485 46488TIP3 H149527 6.423 0.435 20.975 -0.4746 2.8847 0.6325 46488TIP3 H249528 6.394 0.357 20.848 -1.9169 -0.2687 2.7774 46489TIP3 OH249529 0.698 8.226 21.815 0.4397 -0.5072 0.2557 46489TIP3 H149530 0.737 8.143 21.843 -0.9342 -0.9290 1.0076 46489TIP3 H249531 0.652 8.258 21.893 1.2842 1.1873 0.1085 46490TIP3 OH249532 2.111 2.222 20.620 0.1507 0.8565 0.3729 46490TIP3 H149533 2.025 2.198 20.654 -1.8433 2.9666 -2.7251 46490TIP3 H249534 2.132 2.304 20.664 -0.5353 1.5088 -0.4845 46491TIP3 OH249535 4.162 5.702 18.787 -0.0542 -0.3523 -0.1508 46491TIP3 H149536 4.172 5.752 18.706 0.0851 0.0489 0.1081 46491TIP3 H249537 4.191 5.614 18.765 -0.4231 -0.3540 -0.6515 46492TIP3 OH249538 3.490 6.117 3.966 -0.2629 0.1033 -0.3300 46492TIP3 H149539 3.416 6.113 4.026 1.4092 -0.4935 1.8473 46492TIP3 H249540 3.524 6.028 3.964 2.3912 0.9032 1.5841 46493TIP3 OH249541 9.804 6.131 9.039 0.0121 0.3127 0.5332 46493TIP3 H149542 9.757 6.166 8.964 0.5105 1.9785 0.9680 46493TIP3 H249543 9.794 6.197 9.107 -0.4885 -1.1838 1.9930 46494TIP3 OH249544 1.136 4.170 21.130 -0.4232 0.3462 1.0125 46494TIP3 H149545 1.212 4.130 21.087 -0.0629 0.2362 1.7333 46494TIP3 H249546 1.160 4.263 21.137 -0.1680 0.2400 1.6160 46495TIP3 OH249547 9.241 11.427 1.693 0.6059 -0.0536 0.0262 46495TIP3 H149548 9.301 11.491 1.654 0.8814 -0.5006 -0.3022 46495TIP3 H249549 9.154 11.463 1.679 0.8310 1.1063 1.4193 46496TIP3 OH249550 10.073 3.850 0.553 0.2830 0.0505 -0.4513 46496TIP3 H149551 10.166 3.869 0.541 0.0935 -0.2645 -2.8867 46496TIP3 H249552 10.028 3.913 0.496 -0.8712 -1.1080 -0.8681 46497TIP3 OH249553 4.187 10.001 21.324 -0.0854 0.4463 -0.1910 46497TIP3 H149554 4.204 9.935 21.392 1.4081 -0.2008 -1.1299 46497TIP3 H249555 4.271 10.009 21.278 -0.8922 1.3263 -1.5659 46498TIP3 OH249556 6.522 8.911 3.933 0.7183 -0.1284 0.1768 46498TIP3 H149557 6.489 8.883 4.018 0.6441 -0.7631 -0.0543 46498TIP3 H249558 6.520 8.832 3.879 -1.7251 0.7766 -1.2265 46499TIP3 OH249559 3.785 1.911 12.158 -0.0801 -0.0104 -0.1853 46499TIP3 H149560 3.709 1.963 12.186 -1.3699 -0.6031 -2.3756 46499TIP3 H249561 3.772 1.897 12.065 2.0655 -1.2878 -0.3585 46500TIP3 OH249562 2.567 10.985 20.579 0.3632 -0.2536 0.0512 46500TIP3 H149563 2.635 10.940 20.531 -0.1972 0.5840 -1.6279 46500TIP3 H249564 2.486 10.938 20.557 0.3429 -1.2227 1.9946 46501TIP3 OH249565 4.995 6.619 2.570 0.4105 -0.2543 -0.0239 46501TIP3 H149566 5.080 6.607 2.529 0.8786 -0.6800 1.0389 46501TIP3 H249567 5.011 6.681 2.641 -0.3253 0.2342 -0.2709 46502TIP3 OH249568 0.919 11.001 3.455 -0.1707 -0.0350 0.4023 46502TIP3 H149569 0.997 10.988 3.508 -0.9462 0.5826 1.7372 46502TIP3 H249570 0.862 10.927 3.476 -0.3938 0.0964 0.2738 46503TIP3 OH249571 5.544 5.778 18.559 -0.0509 -0.1763 -0.0760 46503TIP3 H149572 5.480 5.840 18.593 -0.7141 -0.6738 -0.3916 46503TIP3 H249573 5.492 5.703 18.530 0.6924 -0.6847 -0.1371 46504TIP3 OH249574 6.028 3.049 21.469 -0.0304 -0.1554 0.0810 46504TIP3 H149575 5.943 3.078 21.500 -1.1899 -1.1402 -1.9761 46504TIP3 H249576 6.059 3.120 21.412 2.3438 1.9052 3.5699 46505TIP3 OH249577 1.383 2.942 1.173 -0.1342 0.4681 0.1103 46505TIP3 H149578 1.310 2.880 1.167 0.1830 0.1288 -0.3059 46505TIP3 H249579 1.416 2.948 1.083 -0.6345 1.8196 -0.0027 46506TIP3 OH249580 7.483 2.848 3.661 -0.2728 -0.3382 -0.0683 46506TIP3 H149581 7.427 2.810 3.593 -1.1739 0.1478 0.3905 46506TIP3 H249582 7.559 2.790 3.664 -0.1073 -0.2487 -1.6380 46507TIP3 OH249583 3.039 0.231 20.654 0.4482 0.2738 0.6490 46507TIP3 H149584 3.054 0.139 20.675 0.2446 -0.2194 -1.2125 46507TIP3 H249585 2.948 0.247 20.678 0.8418 0.3715 2.1716 46508TIP3 OH249586 8.315 11.582 1.817 0.7743 -0.2690 -0.0312 46508TIP3 H149587 8.222 11.560 1.814 0.8585 -0.5484 -0.9147 46508TIP3 H249588 8.341 11.566 1.908 0.2223 -1.3130 -0.0423 46509TIP3 OH249589 9.587 0.718 7.840 -0.3606 -0.5717 0.1750 46509TIP3 H149590 9.513 0.708 7.781 -1.4041 2.1637 0.8610 46509TIP3 H249591 9.558 0.680 7.923 -2.9493 4.0262 1.7739 46510TIP3 OH249592 5.388 6.466 0.126 -0.6310 -0.1833 0.0038 46510TIP3 H149593 5.461 6.517 0.161 0.1468 -0.2959 -1.3733 46510TIP3 H249594 5.345 6.429 0.203 1.0338 -0.4691 0.8294 46511TIP3 OH249595 9.831 8.910 21.656 0.2625 0.0545 0.6300 46511TIP3 H149596 9.766 8.944 21.595 0.0799 -0.0986 0.7373 46511TIP3 H249597 9.805 8.946 21.741 1.3724 1.4944 0.3952 46512TIP3 OH249598 1.364 9.204 21.239 -0.2402 0.3265 0.2416 46512TIP3 H149599 1.363 9.233 21.147 -1.1908 0.0126 0.1459 46512TIP3 H249600 1.385 9.111 21.234 1.0665 0.5918 0.4419 46513TIP3 OH249601 1.138 5.226 20.711 0.3134 0.3401 0.1642 46513TIP3 H149602 1.070 5.162 20.692 0.6778 0.0726 -0.2746 46513TIP3 H249603 1.195 5.224 20.634 1.1129 0.1709 0.7436 46514TIP3 OH249604 1.635 9.605 0.432 0.5174 -0.1638 -0.0823 46514TIP3 H149605 1.608 9.519 0.399 -0.1236 0.4547 -1.2641 46514TIP3 H249606 1.625 9.600 0.527 -0.3966 -1.0965 -0.2211 46515TIP3 OH249607 4.568 8.240 2.157 -0.3781 -0.3625 0.1035 46515TIP3 H149608 4.484 8.239 2.112 -0.1913 -1.0390 -0.2531 46515TIP3 H249609 4.595 8.148 2.158 -0.4733 -0.3991 1.7861 46516TIP3 OH249610 2.453 4.742 20.530 0.2354 -1.2030 -1.0132 46516TIP3 H149611 2.375 4.765 20.580 -0.0001 -0.2242 -1.7882 46516TIP3 H249612 2.510 4.697 20.592 2.6460 5.0545 2.1317 46517TIP3 OH249613 2.582 5.121 19.537 -0.1499 0.8113 -0.1626 46517TIP3 H149614 2.662 5.137 19.587 -1.0431 -0.8905 1.9751 46517TIP3 H249615 2.611 5.112 19.447 1.9459 1.0657 0.4355 46518TIP3 OH249616 9.825 11.548 20.694 -0.2382 -0.4249 0.1740 46518TIP3 H149617 9.862 11.616 20.638 -0.8501 0.1589 0.4605 46518TIP3 H249618 9.882 11.472 20.681 1.3805 0.5960 1.0158 46519TIP3 OH249619 2.894 3.231 1.851 -0.3487 1.1957 -0.6110 46519TIP3 H149620 2.906 3.136 1.850 -0.1622 1.1067 2.1258 46519TIP3 H249621 2.970 3.266 1.803 0.7985 0.0174 0.2996 46520TIP3 OH249622 6.857 10.004 2.286 0.3864 0.2404 0.5281 46520TIP3 H149623 6.805 9.953 2.348 0.4010 0.5304 0.7786 46520TIP3 H249624 6.924 9.943 2.256 0.4298 0.1243 0.8596 46521TIP3 OH249625 5.821 8.053 3.134 0.1744 0.1843 -0.4021 46521TIP3 H149626 5.892 8.017 3.081 0.5622 2.1274 -1.2933 46521TIP3 H249627 5.745 7.999 3.113 1.0084 -0.9513 -0.6233 46522TIP3 OH249628 6.916 9.092 18.963 0.7879 -0.2613 0.3453 46522TIP3 H149629 6.932 9.183 18.987 -0.8616 0.4172 -0.8399 46522TIP3 H249630 6.913 9.093 18.867 -1.8495 -0.9837 0.3237 46523TIP3 OH249631 0.936 8.633 0.738 0.2229 0.0983 0.1277 46523TIP3 H149632 0.859 8.634 0.795 -0.6418 -2.4651 -0.8447 46523TIP3 H249633 0.928 8.712 0.685 -0.9991 0.5555 0.9606 46524TIP3 OH249634 5.075 10.705 20.771 -0.5371 -0.1152 0.5864 46524TIP3 H149635 5.084 10.679 20.862 -0.5033 -1.4204 0.2280 46524TIP3 H249636 5.083 10.800 20.772 -1.2910 -0.0514 2.0233 46525TIP3 OH249637 0.436 9.205 22.307 -0.5870 0.4013 -0.3847 46525TIP3 H149638 0.528 9.214 22.330 -0.5008 0.7335 -0.8340 46525TIP3 H249639 0.389 9.263 22.367 -0.4784 0.4280 -0.3257 46526TIP3 OH249640 1.978 7.510 3.042 -0.1309 -0.2265 -0.1236 46526TIP3 H149641 1.935 7.555 3.114 1.7373 0.4207 0.6720 46526TIP3 H249642 1.931 7.538 2.963 -0.9576 0.6361 0.6595 46527TIP3 OH249643 4.690 3.521 0.457 -0.1633 -0.3731 -0.4225 46527TIP3 H149644 4.663 3.583 0.389 2.4457 1.7859 0.3586 46527TIP3 H249645 4.730 3.448 0.409 1.6742 1.1313 -1.2933 46528TIP3 OH249646 1.532 1.848 21.976 -0.9080 -0.6283 0.2634 46528TIP3 H149647 1.501 1.935 21.952 -0.2469 -0.0966 1.2903 46528TIP3 H249648 1.491 1.790 21.912 0.3408 0.6474 -1.8042 46529TIP3 OH249649 4.825 4.287 20.711 0.1117 -0.1459 -0.4009 46529TIP3 H149650 4.793 4.201 20.737 -0.2595 0.7222 2.2692 46529TIP3 H249651 4.750 4.328 20.667 -0.6481 -0.1682 0.8421 46530TIP3 OH249652 4.754 7.325 0.830 -0.4449 -0.4634 -0.1957 46530TIP3 H149653 4.820 7.330 0.761 -1.2004 -0.3699 -0.9285 46530TIP3 H249654 4.804 7.319 0.911 0.4593 -0.2797 -0.7304 46531TIP3 OH249655 4.370 0.869 1.317 0.0321 -0.1363 -0.0976 46531TIP3 H149656 4.455 0.906 1.296 1.1265 -2.1432 0.5068 46531TIP3 H249657 4.306 0.933 1.284 1.7053 0.3564 -2.6459 46532TIP3 OH249658 9.561 9.083 1.449 -0.0557 -0.5516 0.5042 46532TIP3 H149659 9.476 9.125 1.441 0.7061 0.9850 -0.0926 46532TIP3 H249660 9.567 9.056 1.541 -0.4216 1.0834 1.0396 46533TIP3 OH249661 5.223 9.931 2.983 -0.0835 0.3065 -0.2598 46533TIP3 H149662 5.150 9.871 2.972 -0.5030 0.8323 -0.3493 46533TIP3 H249663 5.221 9.955 3.076 0.3542 -0.1494 -0.1222 46534TIP3 OH249664 8.372 8.298 3.359 -0.0769 -0.1139 0.2321 46534TIP3 H149665 8.407 8.300 3.270 -0.9874 -0.7111 -0.1490 46534TIP3 H249666 8.304 8.364 3.360 1.6025 1.7254 1.2481 46535TIP3 OH249667 1.827 8.613 0.788 -0.0315 0.2404 0.0706 46535TIP3 H149668 1.902 8.619 0.847 0.7621 -0.5725 -0.8139 46535TIP3 H249669 1.866 8.612 0.701 -1.1151 0.3480 -0.4284 46536TIP3 OH249670 3.845 1.177 20.568 0.2060 0.5315 -0.0733 46536TIP3 H149671 3.846 1.255 20.514 -1.8802 0.2879 -0.5490 46536TIP3 H249672 3.752 1.157 20.580 0.6739 -1.6073 0.4261 46537TIP3 OH249673 8.186 6.806 2.798 0.4271 -0.3631 -0.6600 46537TIP3 H149674 8.212 6.760 2.719 -0.5449 -0.9503 -0.6535 46537TIP3 H249675 8.111 6.756 2.832 0.8483 -0.1568 0.6543 46538TIP3 OH249676 11.047 11.444 20.603 0.0035 -0.0139 -0.2674 46538TIP3 H149677 11.013 11.516 20.657 -1.4438 -1.7194 1.2237 46538TIP3 H249678 10.981 11.433 20.535 -0.3054 -0.5866 0.1199 46539TIP3 OH249679 6.707 4.755 2.859 -0.4805 0.0904 -0.3255 46539TIP3 H149680 6.716 4.765 2.953 1.1524 0.8981 -0.5307 46539TIP3 H249681 6.661 4.833 2.830 -0.7778 -0.0488 -0.2354 46540TIP3 OH249682 9.462 3.000 22.089 0.3268 0.4548 0.3826 46540TIP3 H149683 9.476 2.986 21.995 1.8771 -1.3753 0.8186 46540TIP3 H249684 9.550 3.019 22.123 -0.4343 2.8031 1.2752 46541TIP3 OH249685 7.647 7.372 21.381 0.2613 -0.0611 -0.1872 46541TIP3 H149686 7.649 7.286 21.339 0.9999 0.1282 -0.5621 46541TIP3 H249687 7.701 7.362 21.459 0.2747 0.0428 -0.1827 46542TIP3 OH249688 10.883 6.908 21.927 -0.1277 0.5488 0.3895 46542TIP3 H149689 10.789 6.924 21.918 0.0832 1.3634 -0.5268 46542TIP3 H249690 10.891 6.852 22.005 -1.4608 -0.5141 -0.2089 46543TIP3 OH249691 10.239 10.159 0.870 -0.1555 -0.0210 0.1704 46543TIP3 H149692 10.200 10.246 0.877 -1.5827 -0.7026 1.2180 46543TIP3 H249693 10.309 10.169 0.805 -1.9201 1.3448 -1.6580 46544TIP3 OH249694 3.008 1.640 20.616 -0.1350 -0.1200 0.4203 46544TIP3 H149695 3.073 1.581 20.578 0.1863 -1.1454 2.4140 46544TIP3 H249696 2.924 1.607 20.584 0.0794 -1.3897 1.1198 46545TIP3 OH249697 6.693 7.263 20.250 -0.5005 -0.0098 0.3427 46545TIP3 H149698 6.687 7.267 20.345 1.9073 -0.7337 0.5893 46545TIP3 H249699 6.605 7.287 20.220 -0.5507 3.3380 2.6362 46546TIP3 OH249700 9.297 6.113 20.983 0.2632 -0.2242 0.0433 46546TIP3 H149701 9.386 6.128 20.950 -0.4639 -0.2233 -2.0564 46546TIP3 H249702 9.292 6.018 20.996 0.3349 -0.3203 -0.5973 46547TIP3 OH249703 2.324 9.824 20.826 0.5059 -0.7256 -0.0605 46547TIP3 H149704 2.271 9.840 20.748 -0.8829 -0.9942 0.7820 46547TIP3 H249705 2.271 9.859 20.898 2.2417 0.5201 0.6792 46548TIP3 OH249706 5.715 3.699 3.411 0.1504 -0.3106 0.0539 46548TIP3 H149707 5.732 3.712 3.505 -0.5934 -0.1994 0.1797 46548TIP3 H249708 5.687 3.608 3.405 -0.1052 -0.2278 -0.0134 46549TIP3 OH249709 6.169 1.458 20.263 0.2790 0.6648 -0.4000 46549TIP3 H149710 6.121 1.407 20.198 0.4703 0.2288 -0.2047 46549TIP3 H249711 6.247 1.406 20.281 -0.1029 0.4357 0.6880 46550TIP3 OH249712 1.243 9.227 1.563 -0.2949 -0.7412 0.3429 46550TIP3 H149713 1.178 9.293 1.587 0.2950 -0.7274 2.0491 46550TIP3 H249714 1.267 9.186 1.646 -0.0604 -2.5788 -0.5749 46551TIP3 OH249715 10.262 7.429 0.093 0.1226 -0.2151 -0.3000 46551TIP3 H149716 10.236 7.447 0.183 0.5256 0.5965 -0.3364 46551TIP3 H249717 10.302 7.343 0.096 1.7966 0.5433 0.6496 46552TIP3 OH249718 4.831 10.907 20.585 -0.1993 -0.6320 0.4155 46552TIP3 H149719 4.866 10.975 20.528 0.7553 -1.0398 0.5065 46552TIP3 H249720 4.768 10.859 20.531 -3.2553 2.1703 1.1761 46553TIP3 OH249721 10.428 9.333 1.068 0.1192 -0.1887 -0.5134 46553TIP3 H149722 10.517 9.324 1.103 0.2273 0.8100 -0.5022 46553TIP3 H249723 10.377 9.265 1.113 0.0534 1.5336 2.2784 46554TIP3 OH249724 10.097 6.998 21.509 0.2162 0.3935 0.3310 46554TIP3 H149725 10.082 7.078 21.458 -1.8228 0.2114 0.5608 46554TIP3 H249726 10.050 7.013 21.591 1.4127 -0.2998 1.1723 46555TIP3 OH249727 7.109 1.348 1.058 -0.0757 0.3102 -0.4135 46555TIP3 H149728 7.078 1.435 1.030 -0.7396 0.0988 -0.3494 46555TIP3 H249729 7.083 1.289 0.987 0.6475 0.2042 -0.6013 46556TIP3 OH249730 2.079 6.011 0.646 0.1951 -0.0513 -1.0074 46556TIP3 H149731 2.125 5.935 0.611 -0.2415 -1.5152 1.3687 46556TIP3 H249732 2.024 5.976 0.716 -0.4689 2.3862 -0.1973 46557TIP3 OH249733 10.763 6.811 21.395 -0.4538 0.1708 -0.1696 46557TIP3 H149734 10.788 6.776 21.309 0.2785 0.9241 -0.2831 46557TIP3 H249735 10.765 6.906 21.384 -0.8455 0.2723 0.5499 46558TIP3 OH249736 10.353 9.148 1.277 0.3319 -0.0009 0.1857 46558TIP3 H149737 10.322 9.057 1.282 0.9724 -0.1921 0.8571 46558TIP3 H249738 10.428 9.151 1.336 2.1838 0.2428 -2.0615 46559TIP3 OH249739 8.000 8.654 1.746 -0.3104 -0.2190 -0.2014 46559TIP3 H149740 7.971 8.713 1.676 -0.6858 -0.3592 -0.1674 46559TIP3 H249741 7.949 8.574 1.733 -0.3078 -0.2839 0.1674 46560TIP3 OH249742 6.467 5.395 4.434 -0.1309 0.3116 -0.1840 46560TIP3 H149743 6.445 5.487 4.448 0.4096 0.2760 1.0301 46560TIP3 H249744 6.415 5.369 4.358 0.0717 1.7427 -0.8454 46561TIP3 OH249745 9.615 10.453 1.326 0.0819 0.4572 -0.1441 46561TIP3 H149746 9.560 10.377 1.308 -0.7228 0.8209 0.7290 46561TIP3 H249747 9.668 10.427 1.402 -2.3192 1.7636 2.1162 46562TIP3 OH249748 2.361 6.892 21.882 0.5226 -0.0465 -0.2903 46562TIP3 H149749 2.429 6.825 21.887 1.0357 0.4534 -0.4110 46562TIP3 H249750 2.387 6.947 21.808 0.1170 0.2941 -0.1842 46563TIP3 OH249751 3.062 4.668 0.463 0.2362 -0.2128 0.1862 46563TIP3 H149752 2.978 4.712 0.450 0.5558 -0.0518 -1.7630 46563TIP3 H249753 3.038 4.578 0.484 -0.4196 0.1743 1.1352 46564TIP3 OH249754 10.852 7.692 21.582 0.0876 0.0625 -0.4280 46564TIP3 H149755 10.759 7.682 21.599 0.2037 -0.4577 -0.0841 46564TIP3 H249756 10.874 7.778 21.617 -0.2448 0.1502 -0.4352 46565TIP3 OH249757 6.235 7.429 21.661 0.4134 -0.3702 0.6805 46565TIP3 H149758 6.292 7.482 21.605 0.6788 0.5826 1.7980 46565TIP3 H249759 6.204 7.490 21.728 1.3630 -1.7753 2.4913 46566TIP3 OH249760 2.523 8.105 0.348 -0.3717 0.0538 0.3853 46566TIP3 H149761 2.598 8.150 0.309 -0.2564 0.7448 1.3562 46566TIP3 H249762 2.546 8.012 0.345 0.5248 0.2595 0.6757 46567TIP3 OH249763 4.454 9.238 1.559 -0.7940 -0.5254 -0.2585 46567TIP3 H149764 4.424 9.256 1.470 -0.5197 0.5094 -0.1571 46567TIP3 H249765 4.429 9.147 1.575 -2.6024 -0.1384 -0.6725 46568TIP3 OH249766 10.354 1.641 3.584 -0.5008 0.9213 -0.2412 46568TIP3 H149767 10.354 1.732 3.553 -0.7627 0.4349 -1.7126 46568TIP3 H249768 10.268 1.607 3.560 -1.5086 1.0161 2.7166 46569TIP3 OH249769 7.488 4.188 21.938 1.0870 0.3614 0.3402 46569TIP3 H149770 7.555 4.161 22.001 0.1648 -0.3220 1.0537 46569TIP3 H249771 7.431 4.247 21.987 -1.1528 -2.1433 1.0527 46570TIP3 OH249772 9.041 9.146 1.993 0.1518 -0.2204 0.1184 46570TIP3 H149773 9.119 9.202 1.991 -0.0596 0.0766 0.1537 46570TIP3 H249774 8.980 9.192 2.051 0.6638 -1.4010 1.6381 46571TIP3 OH249775 4.804 7.030 20.239 0.1760 -0.3498 0.1270 46571TIP3 H149776 4.750 6.953 20.258 -2.0152 1.1995 0.6430 46571TIP3 H249777 4.821 7.024 20.145 0.0536 -1.4824 0.1680 46572TIP3 OH249778 3.052 2.917 1.380 -0.6256 -0.1672 0.3150 46572TIP3 H149779 3.140 2.955 1.369 -1.5948 2.5552 1.0615 46572TIP3 H249780 2.998 2.991 1.407 -3.2930 -1.6480 -0.6270 46573TIP3 OH249781 9.802 1.784 0.552 -0.4412 0.2522 -0.2656 46573TIP3 H149782 9.841 1.766 0.467 -0.2494 2.3879 -0.6768 46573TIP3 H249783 9.715 1.818 0.533 -0.6365 0.1519 0.4122 46574TIP3 OH249784 3.529 3.992 1.502 0.0716 0.3346 -0.3145 46574TIP3 H149785 3.563 3.961 1.585 -1.0789 0.1796 0.1201 46574TIP3 H249786 3.457 3.932 1.482 -0.0900 0.7693 -1.0859 46575TIP3 OH249787 10.291 7.147 20.211 -0.7064 -0.6632 -0.2442 46575TIP3 H149788 10.202 7.175 20.188 -0.0711 1.0686 -0.8047 46575TIP3 H249789 10.326 7.109 20.131 -0.5816 -0.3538 -0.3363 46576TIP3 OH249790 5.258 10.154 2.694 -0.2028 -0.0620 -0.3066 46576TIP3 H149791 5.288 10.095 2.626 -0.3090 -0.2363 -0.2018 46576TIP3 H249792 5.185 10.108 2.736 0.8558 -0.6376 0.9663 46577TIP3 OH249793 6.607 0.890 19.812 -0.3606 -0.0536 0.0699 46577TIP3 H149794 6.626 0.856 19.899 -1.8401 -1.5450 -0.1109 46577TIP3 H249795 6.571 0.814 19.765 0.8627 0.5736 -2.0038 46578TIP3 OH249796 8.531 7.124 1.258 -0.5165 0.1806 0.0437 46578TIP3 H149797 8.537 7.138 1.353 0.2351 -0.1890 0.0552 46578TIP3 H249798 8.619 7.140 1.226 -0.4838 -0.8852 -0.4334 46579TIP3 OH249799 10.579 7.832 2.206 -0.3911 -0.1512 0.1064 46579TIP3 H149800 10.551 7.874 2.125 1.4189 1.7185 0.3501 46579TIP3 H249801 10.638 7.762 2.179 1.8186 1.7252 -0.2653 46580TIP3 OH249802 9.307 3.987 21.167 -0.1955 -0.6323 -0.0515 46580TIP3 H149803 9.294 3.926 21.239 0.5596 -0.9337 -0.1630 46580TIP3 H249804 9.391 4.028 21.186 -0.1050 -0.5464 -0.6442 46581TIP3 OH249805 6.483 5.065 1.850 -0.2136 0.3490 0.2675 46581TIP3 H149806 6.459 5.023 1.768 2.2910 -1.2640 0.2636 46581TIP3 H249807 6.443 5.009 1.917 0.2682 -0.0864 0.1950 46582TIP3 OH249808 1.693 5.790 18.509 0.1762 -0.4444 0.1699 46582TIP3 H149809 1.683 5.852 18.581 -0.3032 -1.7706 1.2956 46582TIP3 H249810 1.759 5.727 18.540 -0.4610 -1.3681 -0.2888 46583TIP3 OH249811 5.720 2.354 0.848 -0.2114 -0.0858 -0.1679 46583TIP3 H149812 5.748 2.445 0.858 -0.1060 -0.2520 1.2846 46583TIP3 H249813 5.797 2.309 0.814 0.2613 0.0814 0.6549 46584TIP3 OH249814 9.166 4.372 22.503 0.0290 0.0182 0.0262 46584TIP3 H149815 9.255 4.399 22.527 0.9559 -0.0183 -2.9984 46584TIP3 H249816 9.179 4.296 22.446 -1.8155 0.9951 -1.8124 46585TIP3 OH249817 2.691 10.888 1.841 0.0795 -0.3911 -0.1719 46585TIP3 H149818 2.631 10.848 1.779 -1.1613 -0.6909 1.1727 46585TIP3 H249819 2.734 10.957 1.792 -1.5534 -0.0029 -1.1064 46586TIP3 OH249820 9.476 5.972 1.501 0.4359 0.1022 0.6746 46586TIP3 H149821 9.559 5.971 1.454 0.9605 -0.3870 1.6128 46586TIP3 H249822 9.460 5.881 1.525 -0.6472 0.1010 0.0368 46587TIP3 OH249823 0.838 3.797 21.676 0.2424 -0.0094 0.3514 46587TIP3 H149824 0.888 3.800 21.594 -1.1319 2.2318 -0.4736 46587TIP3 H249825 0.896 3.839 21.740 0.4408 0.2173 0.0261 46588TIP3 OH249826 4.983 0.020 21.353 -0.1567 0.0322 0.4690 46588TIP3 H149827 5.017 0.017 21.442 0.3493 1.5804 0.3569 46588TIP3 H249828 4.893 0.052 21.363 -0.2733 -0.2816 0.4495 46589TIP3 OH249829 9.695 5.865 2.584 -0.0342 0.2434 0.6162 46589TIP3 H149830 9.764 5.858 2.650 1.7487 -0.8116 -1.2533 46589TIP3 H249831 9.741 5.875 2.502 -2.1221 -0.4736 -0.7307 46590TIP3 OH249832 9.669 5.564 2.999 0.8322 -0.2483 0.1047 46590TIP3 H149833 9.655 5.631 3.066 -1.4654 0.0983 -0.6300 46590TIP3 H249834 9.762 5.571 2.977 1.2462 0.8091 1.9885 46591TIP3 OH249835 8.042 7.171 22.042 0.1572 0.2421 0.5295 46591TIP3 H149836 8.127 7.214 22.036 0.1835 0.0273 -0.9362 46591TIP3 H249837 8.061 7.079 22.024 -0.5461 0.3948 -1.0774 46592TIP3 OH249838 3.587 5.834 2.924 -0.2990 -0.3941 0.1525 46592TIP3 H149839 3.527 5.760 2.924 0.1747 -0.7760 -0.0539 46592TIP3 H249840 3.535 5.907 2.958 -0.9376 -0.6752 -0.2171 46593TIP3 OH249841 5.942 4.556 0.697 0.0171 -0.0619 0.2105 46593TIP3 H149842 5.863 4.572 0.748 -0.7785 1.4378 -1.3926 46593TIP3 H249843 6.010 4.606 0.742 -0.4170 0.3376 0.4268 46594TIP3 OH249844 2.474 7.247 18.943 0.4730 0.1695 0.1379 46594TIP3 H149845 2.382 7.263 18.966 0.5316 0.5265 0.1303 46594TIP3 H249846 2.522 7.314 18.991 0.6808 0.3328 -0.2908 46595TIP3 OH249847 1.522 2.806 2.944 -0.1559 0.2335 -0.2307 46595TIP3 H149848 1.564 2.854 2.873 1.9321 -0.9083 0.1583 46595TIP3 H249849 1.570 2.831 3.022 -1.8253 0.7537 0.6687 46596TIP3 OH249850 6.788 9.281 21.219 0.0083 0.8202 0.6689 46596TIP3 H149851 6.735 9.218 21.171 1.3010 0.1823 0.0329 46596TIP3 H249852 6.753 9.366 21.192 -2.4949 0.4443 2.3980 46597TIP3 OH249853 5.671 7.322 0.822 -0.1890 -0.0458 -0.4897 46597TIP3 H149854 5.695 7.395 0.880 0.7107 0.1801 -1.1251 46597TIP3 H249855 5.754 7.284 0.796 -0.5418 0.1703 -2.0244 46598TIP3 OH249856 9.076 10.203 0.875 -0.0965 0.2602 0.4672 46598TIP3 H149857 9.139 10.249 0.931 1.5767 0.0310 -1.1413 46598TIP3 H249858 9.104 10.112 0.878 -2.5257 -0.5323 2.4820 46599TIP3 OH249859 7.301 8.771 1.050 -0.0471 0.5226 -0.7314 46599TIP3 H149860 7.339 8.688 1.079 -2.0723 -0.3798 -0.4656 46599TIP3 H249861 7.298 8.825 1.129 -0.5731 0.0759 -0.4372 46600TIP3 OH249862 3.750 9.007 19.143 -0.7195 0.1352 -0.4367 46600TIP3 H149863 3.813 9.001 19.214 -0.6995 0.4268 -0.4279 46600TIP3 H249864 3.729 8.916 19.121 -2.5292 -0.0078 1.5261 46601TIP3 OH249865 0.135 0.090 1.108 0.1107 0.0304 0.4581 46601TIP3 H149866 0.042 0.104 1.090 0.3111 0.4057 -0.3225 46601TIP3 H249867 0.180 0.143 1.043 0.8806 -1.9130 -0.6750 46602TIP3 OH249868 9.484 6.599 1.376 0.6069 -0.1781 -0.2007 46602TIP3 H149869 9.410 6.651 1.406 0.0836 -2.0066 2.0548 46602TIP3 H249870 9.452 6.508 1.378 2.9042 -1.0521 1.0667 46603TIP3 OH249871 6.624 1.188 20.131 0.2308 -0.8177 0.0561 46603TIP3 H149872 6.645 1.101 20.098 -0.9628 -1.4246 0.8064 46603TIP3 H249873 6.598 1.238 20.054 2.0014 -0.7695 -0.5291 46604TIP3 OH249874 2.673 2.887 19.233 -0.0126 -0.9500 -0.3340 46604TIP3 H149875 2.706 2.915 19.147 -0.9359 -0.6296 -0.5965 46604TIP3 H249876 2.749 2.894 19.291 -0.1976 2.4212 -0.3167 46605TIP3 OH249877 7.444 6.140 3.145 -0.5515 0.0021 0.1553 46605TIP3 H149878 7.383 6.123 3.217 0.2759 -0.8347 0.6813 46605TIP3 H249879 7.484 6.224 3.166 -1.1622 0.3228 0.0556 46606TIP3 OH249880 5.142 4.656 2.511 -0.5657 0.0349 0.3656 46606TIP3 H149881 5.226 4.686 2.476 0.6928 -1.2936 2.0734 46606TIP3 H249882 5.132 4.567 2.477 -1.0641 0.0183 0.5444 46607TIP3 OH249883 10.573 1.001 1.877 -0.1391 -0.0645 -0.1362 46607TIP3 H149884 10.561 0.990 1.971 -1.2499 -0.4943 -0.3164 46607TIP3 H249885 10.659 1.044 1.869 -0.8125 1.6337 1.1664 46608TIP3 OH249886 9.887 10.030 21.734 -0.0540 -0.0299 -0.2371 46608TIP3 H149887 9.871 10.123 21.748 1.8171 0.2367 0.4020 46608TIP3 H249888 9.941 10.026 21.655 1.2703 -0.4166 0.6593 46609TIP3 OH249889 3.816 3.032 20.473 -0.2797 -0.4591 0.3779 46609TIP3 H149890 3.843 2.953 20.426 1.0870 0.4972 -0.4874 46609TIP3 H249891 3.795 3.000 20.561 0.7996 -1.7166 0.2185 46610TIP3 OH249892 5.677 5.081 1.531 -1.1650 0.2986 0.0725 46610TIP3 H149893 5.746 5.133 1.490 -1.0777 0.6689 0.6764 46610TIP3 H249894 5.609 5.144 1.553 -1.2323 0.0958 0.4473 46611TIP3 OH249895 0.596 9.439 1.615 -0.5867 -0.5487 -0.1592 46611TIP3 H149896 0.504 9.430 1.592 -1.2410 0.1379 2.0380 46611TIP3 H249897 0.643 9.401 1.540 -2.5240 1.4490 -2.5589 46612TIP3 OH249898 10.829 1.192 21.732 -0.0722 0.6853 0.3254 46612TIP3 H149899 10.873 1.112 21.702 -0.3477 0.0881 1.4539 46612TIP3 H249900 10.835 1.252 21.657 2.4014 0.5324 0.3068 46613TIP3 OH249901 10.556 11.254 20.010 -0.0786 -0.0175 0.1522 46613TIP3 H149902 10.529 11.170 20.047 2.2723 0.0402 2.3046 46613TIP3 H249903 10.489 11.316 20.036 -1.5530 -1.0623 -0.9855 46614TIP3 OH249904 5.982 7.615 0.931 -0.7719 0.2994 0.1023 46614TIP3 H149905 5.989 7.604 0.836 0.4441 -1.0972 0.3088 46614TIP3 H249906 5.934 7.538 0.961 0.8679 -0.5171 0.8107 46615TIP3 OH249907 11.202 7.597 20.134 0.0935 -0.5695 -0.2676 46615TIP3 H149908 11.281 7.628 20.178 -0.8275 1.4658 0.0649 46615TIP3 H249909 11.187 7.660 20.064 0.6342 -2.8577 -2.5947 46616TIP3 OH249910 5.339 2.130 20.763 0.2820 0.2584 0.4247 46616TIP3 H149911 5.359 2.117 20.856 0.4349 0.4917 0.4265 46616TIP3 H249912 5.349 2.225 20.750 -1.1573 0.4375 0.4969 46617TIP3 OH249913 6.657 6.344 21.973 0.4383 -0.0095 0.4175 46617TIP3 H149914 6.672 6.438 21.982 -2.2380 1.0392 -3.4336 46617TIP3 H249915 6.726 6.314 21.914 -0.3055 0.1972 -0.5767 46618TIP3 OH249916 5.371 8.636 1.097 -0.2043 -0.4589 0.3340 46618TIP3 H149917 5.341 8.627 1.007 -2.3858 1.1864 0.7920 46618TIP3 H249918 5.433 8.708 1.095 0.1307 -0.7515 0.0828 46619TIP3 OH249919 4.315 4.499 20.996 0.0098 0.3159 -0.1874 46619TIP3 H149920 4.379 4.500 21.067 0.5805 2.2302 -0.6573 46619TIP3 H249921 4.286 4.408 20.990 0.5739 -0.0480 1.9156 46620TIP3 OH249922 11.488 5.868 18.598 0.6513 0.1179 0.1294 46620TIP3 H149923 11.557 5.887 18.535 -0.8219 -1.6150 -2.1507 46620TIP3 H249924 11.415 5.835 18.545 -0.5124 -1.9225 2.7882 46621TIP3 OH249925 1.478 2.067 20.115 0.5670 -0.4620 -0.8940 46621TIP3 H149926 1.450 2.056 20.206 1.4134 2.1072 -0.2538 46621TIP3 H249927 1.399 2.096 20.068 0.8068 1.3105 -0.2680 46622TIP3 OH249928 1.396 5.576 2.038 -0.2462 0.4480 -0.2394 46622TIP3 H149929 1.418 5.485 2.017 -1.2693 0.3029 -0.7373 46622TIP3 H249930 1.419 5.586 2.130 -1.5445 -0.7709 0.2383 46623TIP3 OH249931 7.870 8.240 3.104 0.0388 0.5895 0.1629 46623TIP3 H149932 7.941 8.241 3.168 1.3819 -0.8768 -1.2277 46623TIP3 H249933 7.829 8.154 3.114 1.2228 -0.2547 -1.9023 46624TIP3 OH249934 0.315 7.107 20.559 0.5697 -0.0514 0.0971 46624TIP3 H149935 0.295 7.039 20.494 -0.3737 -0.1401 0.4559 46624TIP3 H249936 0.244 7.099 20.623 0.0961 1.6691 -0.1698 46625TIP3 OH249937 5.957 5.109 20.852 0.3785 -0.6434 -0.4752 46625TIP3 H149938 6.008 5.188 20.835 -2.1361 1.0922 -0.4556 46625TIP3 H249939 6.021 5.046 20.887 2.2863 1.6608 0.4347 46626TIP3 OH249940 0.506 3.959 2.814 0.5667 -0.1673 0.0748 46626TIP3 H149941 0.565 4.031 2.791 2.0189 -0.8494 1.4545 46626TIP3 H249942 0.564 3.890 2.846 -0.9663 -0.9833 1.2243 46627TIP3 OH249943 6.007 7.772 20.443 0.0899 0.1508 -0.2591 46627TIP3 H149944 6.030 7.742 20.531 -0.6313 -0.1003 -0.1529 46627TIP3 H249945 6.084 7.750 20.390 0.0671 -0.7702 0.0698 46628TIP3 OH249946 8.504 6.445 0.376 -0.1121 0.5236 0.1285 46628TIP3 H149947 8.559 6.523 0.381 0.6197 0.1634 -1.6473 46628TIP3 H249948 8.566 6.373 0.367 -0.8075 -0.2078 1.0356 46629TIP3 OH249949 6.972 3.642 0.827 -0.5549 0.6569 0.1464 46629TIP3 H149950 6.971 3.594 0.910 0.1525 0.2851 -0.0481 46629TIP3 H249951 7.063 3.668 0.816 -0.3750 -0.3792 -1.1129 46630TIP3 OH249952 6.929 5.362 1.556 0.5546 0.3148 -0.4155 46630TIP3 H149953 6.958 5.417 1.483 0.8274 1.8319 0.7660 46630TIP3 H249954 6.849 5.405 1.588 -0.7628 -1.5141 -1.0849 46631TIP3 OH249955 8.558 0.821 19.668 -0.2894 0.0536 -0.4681 46631TIP3 H149956 8.524 0.887 19.729 -3.3157 -1.2573 -0.5590 46631TIP3 H249957 8.480 0.782 19.630 1.2779 -4.1614 0.1823 46632TIP3 OH249958 7.229 6.314 19.344 -0.4444 -0.3965 -0.5855 46632TIP3 H149959 7.189 6.399 19.360 -0.0955 -0.6517 2.0136 46632TIP3 H249960 7.223 6.268 19.428 1.1080 -2.2020 -1.3849 46633TIP3 OH249961 8.482 7.542 1.249 0.1219 -0.3366 0.4366 46633TIP3 H149962 8.454 7.625 1.286 -0.8274 0.1625 -1.2989 46633TIP3 H249963 8.469 7.478 1.319 0.9958 0.9629 1.8414 46634TIP3 OH249964 8.044 8.910 2.519 -0.2445 -0.1955 -0.4947 46634TIP3 H149965 8.046 8.831 2.465 1.9717 1.1527 -2.5536 46634TIP3 H249966 7.966 8.958 2.490 0.4532 0.1077 -1.9250 46635TIP3 OH249967 9.546 8.789 22.004 0.3863 -0.2324 -0.1504 46635TIP3 H149968 9.481 8.843 22.048 0.9079 -0.8836 1.5152 46635TIP3 H249969 9.619 8.848 21.987 -0.5952 0.5165 -2.0842 46636TIP3 OH249970 5.398 6.928 20.750 -0.8691 -0.3898 0.3319 46636TIP3 H149971 5.474 6.925 20.808 -1.4191 0.5917 1.1522 46636TIP3 H249972 5.392 7.020 20.723 -1.9543 -0.3683 0.5878 46637TIP3 OH249973 11.523 1.823 20.898 -0.0399 -0.1116 -0.5182 46637TIP3 H149974 11.476 1.809 20.980 0.7638 -3.8462 -0.4954 46637TIP3 H249975 11.476 1.770 20.834 -0.1398 2.0410 -2.3463 46638TIP3 OH249976 1.479 4.407 2.788 0.5145 -0.7647 -0.3675 46638TIP3 H149977 1.545 4.448 2.732 1.6411 -1.6948 0.2426 46638TIP3 H249978 1.510 4.317 2.799 -1.1140 -1.3550 -0.4397 46639TIP3 OH249979 1.650 5.190 0.652 -0.5174 -0.4396 0.1783 46639TIP3 H149980 1.719 5.126 0.667 0.0800 -0.1191 -1.0215 46639TIP3 H249981 1.676 5.266 0.704 -1.3500 -1.2065 1.7907 46640TIP3 OH249982 4.812 6.664 20.905 0.0101 -0.0556 -0.2381 46640TIP3 H149983 4.805 6.705 20.991 1.5365 -1.6028 0.6920 46640TIP3 H249984 4.893 6.699 20.868 -0.1854 -0.0609 -0.6781 46641TIP3 OH249985 0.733 7.837 19.943 0.2479 -0.1543 0.1083 46641TIP3 H149986 0.817 7.790 19.940 -0.5744 -1.6750 -0.3123 46641TIP3 H249987 0.673 7.775 19.985 -1.0148 0.2823 -0.9953 46642TIP3 OH249988 4.472 1.733 0.756 -0.0265 -0.4602 -0.2895 46642TIP3 H149989 4.390 1.701 0.718 -1.7614 2.5346 0.5265 46642TIP3 H249990 4.471 1.700 0.846 -0.2706 -0.5371 -0.3198 46643TIP3 OH249991 11.319 8.156 0.878 -0.0308 -0.1051 0.0753 46643TIP3 H149992 11.353 8.175 0.790 1.7567 -0.1260 0.7149 46643TIP3 H249993 11.392 8.176 0.936 -1.2992 0.2593 1.6071 46644TIP3 OH249994 7.158 10.814 2.583 0.0938 -0.0159 -0.9748 46644TIP3 H149995 7.079 10.760 2.579 0.4341 -0.8210 1.3711 46644TIP3 H249996 7.225 10.763 2.538 -0.4181 0.1362 -1.9355 46645TIP3 OH249997 11.384 1.147 20.951 0.0086 -0.2694 -0.4139 46645TIP3 H149998 11.479 1.152 20.951 -0.0369 1.3631 0.8265 46645TIP3 H249999 11.364 1.067 20.903 2.0040 -0.8533 -0.3433 46646TIP3 OH250000 6.658 6.966 3.227 0.0696 0.0600 0.0322 46646TIP3 H150001 6.594 7.002 3.165 -0.6167 2.0949 1.8250 46646TIP3 H250002 6.646 7.018 3.307 0.4003 -2.9321 2.1792 46647TIP3 OH250003 7.394 0.473 1.520 0.0021 0.3316 -0.0736 46647TIP3 H150004 7.418 0.382 1.540 -0.4730 0.3069 0.3948 46647TIP3 H250005 7.310 0.467 1.476 1.2762 0.3353 -2.7313 46648TIP3 OH250006 11.196 5.202 20.257 0.0532 0.4795 0.2653 46648TIP3 H150007 11.288 5.198 20.233 0.0772 1.7816 0.0534 46648TIP3 H250008 11.151 5.223 20.175 -0.7305 -2.3173 -0.1391 46649TIP3 OH250009 0.219 3.902 3.214 -0.0829 0.5382 -0.4399 46649TIP3 H150010 0.187 3.944 3.294 -0.7148 -0.4433 -0.1545 46649TIP3 H250011 0.314 3.898 3.225 0.0152 2.0286 -0.5624 46650TIP3 OH250012 6.058 4.906 21.296 0.0220 -0.5167 -0.1716 46650TIP3 H150013 6.093 4.993 21.278 1.4505 -1.5665 -3.1371 46650TIP3 H250014 5.967 4.909 21.266 -0.5487 0.4014 1.5082 46651TIP3 OH250015 2.503 9.257 21.974 0.1771 0.5251 1.4362 46651TIP3 H150016 2.555 9.260 21.894 -0.5665 -0.6744 0.8899 46651TIP3 H250017 2.456 9.341 21.975 -0.6494 0.1080 0.0162 46652TIP3 OH250018 3.270 0.268 0.653 -0.5631 -0.1048 0.1995 46652TIP3 H150019 3.219 0.238 0.578 0.4114 0.4579 -0.7178 46652TIP3 H250020 3.245 0.360 0.664 0.6879 0.3750 -0.6822 46653TIP3 OH250021 5.505 5.940 1.233 0.7624 -0.4382 0.3585 46653TIP3 H150022 5.595 5.970 1.248 -0.0419 1.7419 1.2388 46653TIP3 H250023 5.474 5.993 1.160 -0.1639 -0.3150 0.8246 46654TIP3 OH250024 1.335 0.843 20.632 0.0202 0.5094 0.2238 46654TIP3 H150025 1.354 0.886 20.549 -0.9512 -2.1401 -1.5061 46654TIP3 H250026 1.417 0.848 20.681 1.4688 -0.1509 -1.9981 46655TIP3 OH250027 1.710 7.809 1.925 0.3683 -0.3209 -0.3349 46655TIP3 H150028 1.794 7.837 1.961 -0.3628 1.2579 0.2562 46655TIP3 H250029 1.665 7.770 2.000 -0.9628 2.5292 0.5238 46656TIP3 OH250030 1.326 3.098 21.315 0.4555 0.2550 0.2236 46656TIP3 H150031 1.372 3.033 21.263 3.1781 1.5189 0.9007 46656TIP3 H250032 1.327 3.177 21.260 0.0145 0.5969 0.7031 46657TIP3 OH250033 4.570 5.450 20.600 0.0751 0.1211 0.1498 46657TIP3 H150034 4.621 5.401 20.536 -0.1933 0.2653 -0.1761 46657TIP3 H250035 4.601 5.417 20.685 0.0391 -0.4688 -0.0584 46658TIP3 OH250036 9.901 4.228 22.382 0.3104 0.0349 -0.0030 46658TIP3 H150037 9.935 4.316 22.401 -0.7298 0.2447 1.0141 46658TIP3 H250038 9.929 4.210 22.293 1.3753 1.0011 0.1145 46659TIP3 OH250039 4.298 11.094 1.675 0.7017 0.0302 0.2222 46659TIP3 H150040 4.357 11.036 1.723 -0.1753 -1.0547 0.0177 46659TIP3 H250041 4.348 11.118 1.596 1.2856 0.0199 0.5780 46660TIP3 OH250042 6.622 8.496 3.179 -0.8199 0.3178 -0.1905 46660TIP3 H150043 6.567 8.418 3.167 -0.5026 -0.2400 1.6655 46660TIP3 H250044 6.676 8.499 3.100 -0.1443 -1.9606 0.0943 46661TIP3 OH250045 3.498 6.624 22.279 0.1276 0.6321 -0.2294 46661TIP3 H150046 3.431 6.639 22.345 -1.6391 0.0867 -1.7831 46661TIP3 H250047 3.580 6.624 22.327 -0.9392 1.7361 1.7098 46662TIP3 OH250048 4.641 6.659 1.891 0.0364 0.1686 -0.0110 46662TIP3 H150049 4.640 6.713 1.813 1.3879 2.2290 1.2850 46662TIP3 H250050 4.603 6.714 1.960 -0.2123 -1.2084 1.0167 46663TIP3 OH250051 10.041 1.527 22.403 0.2229 -0.4839 -0.2404 46663TIP3 H150052 10.071 1.602 22.351 0.3330 -0.3496 0.0158 46663TIP3 H250053 10.120 1.475 22.418 0.4394 0.1348 0.8709 46664TIP3 OH250054 3.588 9.206 18.995 -0.0714 -0.4796 -0.0389 46664TIP3 H150055 3.641 9.138 19.038 0.7031 0.7719 1.0874 46664TIP3 H250056 3.500 9.193 19.030 0.2663 -0.3510 0.9095 46665TIP3 OH250057 7.653 5.556 20.212 0.2349 -0.3267 -0.8045 46665TIP3 H150058 7.616 5.635 20.173 0.8583 -0.2352 -1.2219 46665TIP3 H250059 7.604 5.544 20.294 0.0197 0.3832 -0.8283 46666TIP3 OH250060 0.510 9.809 21.056 0.4512 -0.2385 -0.2797 46666TIP3 H150061 0.459 9.765 21.124 -0.2095 -0.5363 -0.9550 46666TIP3 H250062 0.599 9.777 21.069 0.0756 -1.4169 -0.4442 46667TIP3 OH250063 4.607 5.953 2.525 0.0376 0.3379 -0.1748 46667TIP3 H150064 4.624 5.983 2.436 1.4385 0.4718 0.1159 46667TIP3 H250065 4.524 5.994 2.549 -1.1520 -0.8864 -1.9349 46668TIP3 OH250066 3.273 5.573 19.572 -0.0277 0.7644 -0.1111 46668TIP3 H150067 3.200 5.634 19.559 -1.0517 -0.6328 -1.3274 46668TIP3 H250068 3.303 5.553 19.484 -0.0950 -0.8896 0.2072 46669TIP3 OH250069 6.701 5.126 1.635 -0.8866 -0.5976 -0.0289 46669TIP3 H150070 6.680 5.058 1.699 -0.7537 -0.5714 0.0438 46669TIP3 H250071 6.740 5.197 1.687 -0.9222 -0.5126 -0.1187 46670TIP3 OH250072 10.900 10.397 20.742 0.0778 0.3792 -0.2729 46670TIP3 H150073 10.911 10.329 20.809 -0.4360 0.1711 -0.3979 46670TIP3 H250074 10.894 10.349 20.660 0.5089 0.6235 -0.4526 46671TIP3 OH250075 9.867 7.106 20.340 -0.0196 -0.1116 0.0861 46671TIP3 H150076 9.950 7.076 20.379 0.2223 1.2628 0.6751 46671TIP3 H250077 9.804 7.100 20.411 -0.3891 -0.9003 -0.2911 46672TIP3 OH250078 2.726 2.496 0.594 0.1236 -0.0324 -0.0317 46672TIP3 H150079 2.663 2.517 0.524 0.3604 0.4672 -0.0946 46672TIP3 H250080 2.743 2.402 0.583 -0.1344 -0.0373 -0.4056 46673TIP3 OH250081 3.365 3.499 20.073 0.2816 0.3497 0.2284 46673TIP3 H150082 3.439 3.534 20.123 0.1982 0.7193 0.0999 46673TIP3 H250083 3.294 3.560 20.091 0.2725 0.5326 -0.3992 46674TIP3 OH250084 6.757 4.784 3.129 0.1695 -0.2290 -0.9907 46674TIP3 H150085 6.758 4.740 3.215 0.4919 1.3045 -0.1744 46674TIP3 H250086 6.847 4.776 3.097 1.2899 2.9459 0.8883 46675TIP3 OH250087 3.654 8.230 2.169 -0.0631 -0.1214 0.1845 46675TIP3 H150088 3.604 8.306 2.141 2.0606 0.2950 -3.0301 46675TIP3 H250089 3.674 8.246 2.261 -0.7875 2.5525 -0.0624 46676TIP3 OH250090 11.547 7.395 2.881 -0.2137 -0.1110 0.4310 46676TIP3 H150091 11.612 7.332 2.849 -1.3913 -0.7840 -0.7476 46676TIP3 H250092 11.464 7.348 2.874 -1.3037 1.9436 -1.6268 46677TIP3 OH250093 2.579 3.710 1.455 0.0083 0.2988 0.1488 46677TIP3 H150094 2.514 3.737 1.391 1.6580 -0.6734 -2.0922 46677TIP3 H250095 2.626 3.790 1.477 0.0379 0.5053 -0.6411 46678TIP3 OH250096 6.275 2.629 20.997 0.2915 0.2464 -0.1794 46678TIP3 H150097 6.350 2.599 21.049 2.0152 1.5715 -1.7490 46678TIP3 H250098 6.247 2.551 20.948 0.1367 -0.4344 0.9410 46679TIP3 OH250099 7.648 7.958 22.155 -0.2188 0.1407 0.4625 46679TIP3 H150100 7.596 8.038 22.161 0.9339 0.8983 0.6452 46679TIP3 H250101 7.585 7.887 22.166 -1.7131 0.8959 -2.3905 46680TIP3 OH250102 6.543 2.015 22.126 0.3074 -0.5628 -0.7703 46680TIP3 H150103 6.496 2.072 22.188 0.4021 -0.7143 -0.5582 46680TIP3 H250104 6.575 1.943 22.180 1.1973 -0.2190 -0.8185 46681TIP3 OH250105 10.482 8.225 20.713 -0.0940 -0.2952 -0.2997 46681TIP3 H150106 10.527 8.248 20.795 2.5730 -2.5122 -0.9908 46681TIP3 H250107 10.546 8.243 20.645 -3.0544 3.8377 -2.4021 46682TIP3 OH250108 1.599 7.397 19.716 -0.1287 0.6953 -0.2114 46682TIP3 H150109 1.519 7.348 19.739 0.3129 -0.6807 -1.4441 46682TIP3 H250110 1.654 7.389 19.794 -0.6861 0.5632 0.1814 46683TIP3 OH250111 10.238 11.248 1.332 -0.5054 0.0363 0.1337 46683TIP3 H150112 10.266 11.243 1.241 -0.7349 -1.2491 0.1129 46683TIP3 H250113 10.251 11.159 1.366 -2.9548 -0.2165 0.5861 46684TIP3 OH250114 8.158 6.751 20.216 0.0452 0.1226 -0.3067 46684TIP3 H150115 8.090 6.813 20.243 0.2761 -0.2448 1.2455 46684TIP3 H250116 8.146 6.676 20.274 0.2669 -0.9636 -1.6351 46685TIP3 OH250117 3.384 4.253 1.161 0.4226 -0.6701 0.1379 46685TIP3 H150118 3.383 4.347 1.140 -0.6313 -0.5647 0.6192 46685TIP3 H250119 3.367 4.210 1.077 0.5354 -0.4272 -0.0140 46686TIP3 OH250120 1.809 9.786 2.783 -0.0550 0.0235 1.0562 46686TIP3 H150121 1.888 9.756 2.740 -0.5445 -1.1274 0.9213 46686TIP3 H250122 1.840 9.837 2.858 0.8025 1.8840 -0.4815 46687TIP3 OH250123 5.594 4.831 1.401 -0.0263 0.1622 0.4330 46687TIP3 H150124 5.641 4.907 1.435 -0.5718 1.3453 -1.3172 46687TIP3 H250125 5.656 4.758 1.409 1.0680 1.1092 0.7513 46688TIP3 OH250126 2.047 7.103 20.370 0.0450 0.2639 0.5378 46688TIP3 H150127 2.130 7.122 20.413 0.5692 -1.2665 0.2857 46688TIP3 H250128 2.009 7.188 20.350 1.4743 0.9845 0.8172 46689TIP3 OH250129 6.351 8.326 20.598 0.3063 -0.1350 0.3872 46689TIP3 H150130 6.354 8.366 20.511 -0.3788 1.0377 0.8646 46689TIP3 H250131 6.261 8.293 20.605 -0.5320 2.1328 1.5811 46690TIP3 OH250132 7.344 11.133 19.612 0.0150 0.0073 -0.1619 46690TIP3 H150133 7.260 11.128 19.568 0.9862 1.4544 -2.3465 46690TIP3 H250134 7.324 11.170 19.698 -1.7028 -1.0498 -0.0524 46691TIP3 OH250135 9.119 8.703 21.520 -0.1871 0.3624 0.3899 46691TIP3 H150136 9.037 8.712 21.472 -0.2767 -0.8673 0.2941 46691TIP3 H250137 9.097 8.727 21.610 -1.2756 -2.2165 0.9108 46692TIP3 OH250138 9.142 4.818 21.096 -0.4590 -0.8742 0.1164 46692TIP3 H150139 9.196 4.894 21.119 -1.9579 0.7478 -1.5028 46692TIP3 H250140 9.063 4.828 21.149 -0.7540 -1.2071 -0.2592 46693TIP3 OH250141 4.336 3.818 2.515 -0.0912 -0.3379 0.0485 46693TIP3 H150142 4.428 3.832 2.490 -0.1504 1.4734 0.7239 46693TIP3 H250143 4.288 3.888 2.471 -1.2354 -1.4929 -0.6084 46694TIP3 OH250144 9.235 0.044 2.197 1.0814 0.3536 0.2504 46694TIP3 H150145 9.287 0.124 2.199 -0.7968 1.6726 -0.9567 46694TIP3 H250146 9.230 0.021 2.104 -2.4394 1.6753 -0.0072 46695TIP3 OH250147 7.521 5.803 1.816 0.9381 -0.5607 -0.2558 46695TIP3 H150148 7.505 5.735 1.751 -1.8614 0.3711 -0.6802 46695TIP3 H250149 7.466 5.780 1.890 -0.3032 1.3285 -0.5252 46696TIP3 OH250150 7.060 4.378 3.096 -0.5386 -0.0905 -0.5654 46696TIP3 H150151 7.061 4.441 3.167 -0.0781 -1.3296 0.5684 46696TIP3 H250152 7.148 4.340 3.097 -0.7541 -0.6377 -1.3217 46697TIP3 OH250153 7.181 4.207 2.381 -0.0527 -0.6606 0.2214 46697TIP3 H150154 7.179 4.112 2.391 -0.2395 -0.6367 0.4151 46697TIP3 H250155 7.183 4.241 2.471 -2.1938 -0.4273 0.2258 46698TIP3 OH250156 8.082 4.232 1.505 0.5172 0.5729 0.3536 46698TIP3 H150157 8.029 4.245 1.584 -0.8303 -0.8134 -0.2607 46698TIP3 H250158 8.115 4.142 1.513 1.2205 0.7750 -0.1783 46699TIP3 OH250159 0.268 3.006 1.413 -0.2330 -0.1247 -0.3187 46699TIP3 H150160 0.245 2.984 1.504 -0.0469 0.9386 -0.0063 46699TIP3 H250161 0.359 2.975 1.405 -0.3839 -0.5921 -0.2778 46700TIP3 OH250162 6.967 9.005 1.272 -0.1738 0.9053 -0.1593 46700TIP3 H150163 6.930 8.946 1.207 0.1728 1.6129 -1.0160 46700TIP3 H250164 6.919 8.985 1.352 -0.2209 -0.3616 -0.4873 46701TIP3 OH250165 8.136 3.821 3.136 0.2456 0.0094 -0.6817 46701TIP3 H150166 8.184 3.753 3.182 0.0349 0.0509 -0.3983 46701TIP3 H250167 8.055 3.778 3.107 0.6943 -0.2120 -1.6408 46702TIP3 OH250168 6.784 5.789 20.382 0.2931 0.3091 0.0787 46702TIP3 H150169 6.852 5.857 20.383 -0.3016 0.9446 -0.6336 46702TIP3 H250170 6.815 5.725 20.318 0.4212 0.3828 0.0650 46703TIP3 OH250171 8.941 7.677 21.097 0.1141 0.4760 0.1106 46703TIP3 H150172 8.986 7.594 21.084 -0.1729 0.2266 0.7057 46703TIP3 H250173 8.915 7.704 21.009 2.9811 1.5407 -0.5335 46704TIP3 OH250174 3.901 9.645 2.603 0.2935 -0.3701 -0.4754 46704TIP3 H150175 3.951 9.718 2.568 -0.2187 -0.5600 -1.6603 46704TIP3 H250176 3.811 9.678 2.610 0.2247 -0.6098 -0.1449 46705TIP3 OH250177 3.576 4.202 3.582 0.1009 -0.5979 0.6237 46705TIP3 H150178 3.499 4.157 3.616 0.8397 -0.5542 2.4508 46705TIP3 H250179 3.629 4.220 3.659 0.7864 1.6210 -0.3024 46706TIP3 OH250180 5.217 10.817 0.799 0.0020 -0.0930 -0.0635 46706TIP3 H150181 5.146 10.768 0.839 1.8801 -2.2454 0.8570 46706TIP3 H250182 5.259 10.862 0.873 -0.3963 1.2467 -0.6132 46707TIP3 OH250183 2.132 4.699 21.088 0.0488 -0.0732 0.6804 46707TIP3 H150184 2.080 4.692 21.008 1.3825 2.1202 -0.4939 46707TIP3 H250185 2.071 4.730 21.154 -0.5952 0.3814 -0.1089 46708TIP3 OH250186 7.340 2.368 2.778 -0.8858 -0.2754 0.1427 46708TIP3 H150187 7.333 2.279 2.812 0.8025 -0.0817 1.1307 46708TIP3 H250188 7.401 2.361 2.704 0.9545 0.3209 1.5298 46709TIP3 OH250189 10.552 5.812 12.476 -0.3243 -0.0757 -0.0462 46709TIP3 H150190 10.646 5.796 12.464 -0.1479 0.8755 -0.0342 46709TIP3 H250191 10.543 5.833 12.569 -1.2211 -4.3754 1.0479 46710TIP3 OH250192 5.547 5.099 4.606 0.4511 -0.2659 -0.0834 46710TIP3 H150193 5.594 5.051 4.538 1.3190 -1.1626 1.0864 46710TIP3 H250194 5.596 5.180 4.618 0.8445 -0.5253 0.0945 46711TIP3 OH250195 6.310 3.358 19.049 -0.0458 0.0931 0.1346 46711TIP3 H150196 6.368 3.326 19.117 1.0152 -0.7384 -1.1134 46711TIP3 H250197 6.361 3.425 19.003 0.1662 -0.9979 -1.2928 46712TIP3 OH250198 5.922 11.426 3.265 0.5657 -0.6507 0.1685 46712TIP3 H150199 5.940 11.502 3.209 -0.2016 -0.6243 -0.0529 46712TIP3 H250200 5.988 11.362 3.240 0.0781 -0.7340 -0.9583 46713TIP3 OH250201 5.312 11.336 19.248 0.0482 0.5780 0.4423 46713TIP3 H150202 5.297 11.371 19.160 -0.3515 1.8351 0.9899 46713TIP3 H250203 5.373 11.398 19.288 1.0656 -0.5559 0.7116 46714TIP3 OH250204 11.130 1.891 22.436 0.5250 -0.2281 0.0257 46714TIP3 H150205 11.153 1.983 22.451 0.5646 -0.5598 2.4783 46714TIP3 H250206 11.053 1.894 22.380 -0.1923 1.3680 1.0280 46715TIP3 OH250207 10.157 3.260 11.473 0.0442 -0.1664 0.0500 46715TIP3 H150208 10.096 3.189 11.455 -1.6617 0.8750 1.4651 46715TIP3 H250209 10.170 3.257 11.568 1.7245 0.0583 -0.1359 46716TIP3 OH250210 7.826 4.136 19.907 0.5719 -0.1400 -0.0773 46716TIP3 H150211 7.907 4.175 19.941 0.6909 -0.8675 0.5121 46716TIP3 H250212 7.842 4.042 19.912 -0.3958 -0.2926 0.2522 46717TIP3 OH250213 10.325 3.983 21.057 -0.2888 0.0672 0.0173 46717TIP3 H150214 10.402 3.999 21.003 -0.7737 3.2835 0.0969 46717TIP3 H250215 10.273 3.920 21.006 0.7928 0.4856 -1.6838 46718TIP3 OH250216 8.203 1.705 21.552 0.7815 -0.0304 -0.5117 46718TIP3 H150217 8.120 1.676 21.591 -0.3103 0.7057 -2.1598 46718TIP3 H250218 8.215 1.648 21.477 0.6860 1.1549 -1.4623 46719TIP3 OH250219 8.403 4.018 0.558 0.6206 0.3825 0.1048 46719TIP3 H150220 8.473 4.078 0.530 -0.3610 0.9938 -1.1163 46719TIP3 H250221 8.423 3.935 0.514 0.7071 0.4816 -0.0419 46720TIP3 OH250222 7.702 10.529 18.468 -0.2721 -0.3416 -0.5988 46720TIP3 H150223 7.692 10.623 18.459 -0.1793 -0.4578 -2.1810 46720TIP3 H250224 7.793 10.517 18.495 0.5022 -0.0530 -2.8546 46721TIP3 OH250225 5.962 1.932 3.085 -0.0085 -0.5141 0.4004 46721TIP3 H150226 5.893 1.873 3.116 0.9703 -1.8350 0.1458 46721TIP3 H250227 6.010 1.956 3.164 -0.5009 0.1139 0.5259 46722TIP3 OH250228 0.957 0.844 21.373 0.2961 -0.2466 0.0445 46722TIP3 H150229 0.868 0.833 21.408 -0.3999 2.4055 -0.6382 46722TIP3 H250230 0.968 0.939 21.365 3.5208 -0.4285 0.8096 46723TIP3 OH250231 10.534 0.564 18.896 -0.2841 0.5891 -0.2185 46723TIP3 H150232 10.555 0.656 18.876 -0.6468 0.2659 -2.2849 46723TIP3 H250233 10.494 0.531 18.816 0.5698 -1.6164 0.2016 46724TIP3 OH250234 6.628 5.724 4.926 -0.1445 0.5876 -0.1402 46724TIP3 H150235 6.634 5.745 4.833 2.1728 -0.8478 -0.3913 46724TIP3 H250236 6.534 5.715 4.943 -0.5629 -0.6520 -2.7262 46725TIP3 OH250237 6.134 8.678 10.303 0.4188 -0.4953 0.0395 46725TIP3 H150238 6.118 8.586 10.280 0.6434 -0.1928 -1.4230 46725TIP3 H250239 6.073 8.727 10.248 1.8183 0.3383 -0.8220 46726TIP3 OH250240 11.082 0.072 19.749 -0.1119 0.1268 -0.0338 46726TIP3 H150241 11.011 0.088 19.811 -0.7603 -0.0739 -0.6997 46726TIP3 H250242 11.042 0.017 19.681 1.1957 -1.6440 0.5547 46727TIP3 OH250243 8.051 2.228 21.554 0.0925 0.0772 0.5362 46727TIP3 H150244 8.050 2.288 21.629 -1.2056 0.1307 0.4984 46727TIP3 H250245 8.136 2.185 21.560 0.7424 1.3527 1.0146 46728TIP3 OH250246 7.692 1.795 0.992 -0.3688 0.1576 0.1313 46728TIP3 H150247 7.753 1.769 1.061 0.5303 -1.2744 -1.1613 46728TIP3 H250248 7.621 1.731 0.997 -0.7877 0.6196 0.3100 46729TIP3 OH250249 3.630 2.513 1.429 -0.0649 0.1679 -0.0567 46729TIP3 H150250 3.536 2.512 1.412 -0.2605 0.5310 0.9617 46729TIP3 H250251 3.652 2.421 1.444 -0.1081 -0.0113 -1.0071 46730TIP3 OH250252 5.722 4.302 0.690 -0.4680 -0.6318 0.0278 46730TIP3 H150253 5.802 4.273 0.645 -1.7753 -1.8305 -1.6375 46730TIP3 H250254 5.735 4.275 0.781 0.6081 -1.7341 -0.4241 46731TIP3 OH250255 1.104 10.834 22.470 -0.0037 -0.1155 0.2525 46731TIP3 H150256 1.148 10.770 22.414 0.3099 -0.6751 1.1226 46731TIP3 H250257 1.074 10.902 22.409 0.4340 -0.6430 -0.5762 46732TIP3 OH250258 7.646 10.162 18.413 0.0051 0.3083 0.2715 46732TIP3 H150259 7.697 10.136 18.336 0.5426 1.5054 0.2065 46732TIP3 H250260 7.561 10.189 18.379 0.2299 0.8014 0.0928 46733TIP3 OH250261 7.567 2.801 21.776 -0.1117 0.0942 -0.3323 46733TIP3 H150262 7.565 2.810 21.681 3.3890 0.4078 -0.5093 46733TIP3 H250263 7.650 2.841 21.802 -1.5834 1.3385 3.0531 46734TIP3 OH250264 6.243 1.271 20.694 -0.7499 0.5196 -0.4198 46734TIP3 H150265 6.225 1.274 20.788 -0.0132 1.2861 -0.2898 46734TIP3 H250266 6.160 1.298 20.654 -0.6289 1.7028 0.0772 46735TIP3 OH250267 5.268 2.587 20.023 0.2156 -0.1690 0.4225 46735TIP3 H150268 5.232 2.618 20.106 0.7043 2.0206 -0.1177 46735TIP3 H250269 5.344 2.643 20.008 -1.5535 1.6445 -2.9559 46736TIP3 OH250270 1.250 11.392 2.415 -0.3220 0.0993 -0.1572 46736TIP3 H150271 1.165 11.348 2.409 0.0533 -0.6767 0.0558 46736TIP3 H250272 1.314 11.321 2.408 0.3189 0.7096 -0.6338 46737TIP3 OH250273 10.485 10.995 20.461 0.5879 0.4551 -0.0614 46737TIP3 H150274 10.532 10.949 20.531 -0.2123 -0.1195 0.1162 46737TIP3 H250275 10.394 10.996 20.491 0.2912 0.4847 -0.9457 46738TIP3 OH250276 8.238 3.685 20.772 -0.3040 0.1613 -0.4348 46738TIP3 H150277 8.329 3.658 20.776 -0.1378 0.8495 1.6346 46738TIP3 H250278 8.237 3.759 20.710 0.5109 0.0859 -0.5386 46739TIP3 OH250279 9.878 0.119 20.923 0.2300 0.0835 0.1536 46739TIP3 H150280 9.866 0.214 20.922 0.7480 0.1602 0.8271 46739TIP3 H250281 9.848 0.090 20.836 0.0490 0.8532 -0.0460 46740TIP3 OH250282 1.710 11.351 3.523 0.1505 0.4683 -0.4679 46740TIP3 H150283 1.749 11.371 3.608 -2.3239 0.3233 0.7920 46740TIP3 H250284 1.758 11.275 3.491 0.3250 -0.2476 1.4000 46741TIP3 OH250285 1.021 7.281 19.140 0.1526 -0.7943 -0.5454 46741TIP3 H150286 0.930 7.284 19.170 1.0449 0.9888 2.4782 46741TIP3 H250287 1.021 7.329 19.057 -1.2755 1.8680 0.8733 46742TIP3 OH250288 9.395 7.315 19.603 -0.4170 -0.2342 0.7413 46742TIP3 H150289 9.309 7.279 19.585 0.0005 -1.2279 0.6817 46742TIP3 H250290 9.418 7.364 19.524 -1.1297 0.4702 0.9558 46743TIP3 OH250291 11.422 2.490 21.552 -0.3554 0.8110 -0.1085 46743TIP3 H150292 11.391 2.486 21.642 1.6540 -0.9086 0.5760 46743TIP3 H250293 11.357 2.439 21.502 -0.8890 0.8500 0.5314 46744TIP3 OH250294 9.989 11.239 0.916 0.2470 -0.0956 0.2712 46744TIP3 H150295 10.073 11.199 0.941 0.3056 1.5089 3.1073 46744TIP3 H250296 9.935 11.232 0.995 -1.0460 1.9789 -0.3654 46745TIP3 OH250297 8.558 0.993 2.031 0.0043 -0.0886 -0.1012 46745TIP3 H150298 8.650 0.969 2.025 0.0524 0.3608 -1.5556 46745TIP3 H250299 8.532 0.968 2.119 1.3666 -0.7477 0.1320 46746TIP3 OH250300 5.581 4.988 0.994 0.3933 -0.0120 0.1127 46746TIP3 H150301 5.645 4.929 0.954 0.8124 -0.2776 1.1540 46746TIP3 H250302 5.621 5.015 1.076 -1.0629 -0.6537 1.0849 46747TIP3 OH250303 0.715 0.315 1.784 0.2868 0.0618 0.4942 46747TIP3 H150304 0.768 0.268 1.848 0.3224 0.1118 0.5013 46747TIP3 H250305 0.640 0.348 1.834 -0.2283 -0.7895 0.3034 46748TIP3 OH250306 5.642 2.030 21.942 0.4263 0.5366 0.0665 46748TIP3 H150307 5.734 2.025 21.969 0.5702 1.8472 -0.0975 46748TIP3 H250308 5.642 2.093 21.870 -0.4123 -0.5408 -0.9045 46749TIP3 OH250309 3.659 8.022 2.390 0.8488 0.2964 0.1993 46749TIP3 H150310 3.571 8.059 2.383 0.0676 -1.4778 -0.0214 46749TIP3 H250311 3.715 8.084 2.343 -0.5548 0.6065 -1.1589 46750TIP3 OH250312 0.563 9.653 0.148 -0.6976 -0.0364 0.1636 46750TIP3 H150313 0.553 9.596 0.072 1.0061 0.0615 -0.1645 46750TIP3 H250314 0.595 9.735 0.112 -0.3749 0.1805 0.9391 46751TIP3 OH250315 10.541 0.253 1.674 0.0149 0.2836 -0.2461 46751TIP3 H150316 10.454 0.225 1.645 0.2256 -1.0700 0.3547 46751TIP3 H250317 10.557 0.335 1.627 -1.8641 0.9245 0.1532 46752TIP3 OH250318 2.983 5.254 0.064 0.0029 -0.1821 0.4508 46752TIP3 H150319 2.997 5.309 0.141 0.5180 0.4631 -0.1013 46752TIP3 H250320 3.046 5.286 -0.001 1.0612 -2.0685 0.4568 46753TIP3 OH250321 6.516 1.052 1.452 0.0978 -0.1170 -0.3039 46753TIP3 H150322 6.596 1.028 1.406 0.7460 -0.2901 0.8846 46753TIP3 H250323 6.544 1.070 1.542 -1.2347 -0.4369 0.1932 46754TIP3 OH250324 4.148 11.260 20.899 0.2983 -0.2082 0.0309 46754TIP3 H150325 4.110 11.339 20.936 0.4282 -0.0928 -0.0827 46754TIP3 H250326 4.242 11.277 20.895 0.3931 -0.5806 0.5216 46755TIP3 OH250327 11.363 7.938 2.494 -0.9675 -0.8169 -0.8411 46755TIP3 H150328 11.404 7.856 2.520 -0.7798 -0.4439 0.0483 46755TIP3 H250329 11.418 8.007 2.531 -0.1175 -0.2115 -3.0172 46756TIP3 OH250330 7.887 2.180 19.791 -0.0413 -0.5375 -0.2564 46756TIP3 H150331 7.964 2.221 19.830 -1.0560 1.5873 -0.3656 46756TIP3 H250332 7.854 2.121 19.859 0.6247 -0.1014 0.4572 46757TIP3 OH250333 3.053 9.285 4.073 -0.5471 0.1972 0.0018 46757TIP3 H150334 3.037 9.377 4.092 0.4039 -0.0294 2.0614 46757TIP3 H250335 3.024 9.239 4.151 1.7613 -0.9730 0.2324 46758TIP3 OH250336 10.532 4.506 1.428 -0.4866 0.2248 -0.1266 46758TIP3 H150337 10.482 4.477 1.351 0.3509 -1.4440 -0.0829 46758TIP3 H250338 10.465 4.521 1.495 -1.0517 -0.7216 -0.4540 46759TIP3 OH250339 10.837 11.549 22.190 0.6959 0.0426 -0.3012 46759TIP3 H150340 10.743 11.540 22.206 0.7101 -0.9747 -0.6526 46759TIP3 H250341 10.843 11.569 22.096 0.8201 0.3016 -0.2362 46760TIP3 OH250342 0.368 4.458 21.494 -0.0477 0.4042 0.3489 46760TIP3 H150343 0.450 4.509 21.493 0.8081 -0.9479 -0.6224 46760TIP3 H250344 0.393 4.374 21.532 -0.5173 -0.7236 -1.7004 46761TIP3 OH250345 7.482 8.374 4.076 -0.0469 0.3145 -0.5281 46761TIP3 H150346 7.473 8.457 4.123 -1.9386 0.0160 -0.2931 46761TIP3 H250347 7.539 8.394 4.003 0.5043 1.5285 0.2016 46762TIP3 OH250348 2.362 2.312 18.800 0.7064 -0.3820 -0.2915 46762TIP3 H150349 2.270 2.287 18.788 0.3765 0.3871 0.5718 46762TIP3 H250350 2.368 2.341 18.891 1.8280 -0.5021 -0.3102 46763TIP3 OH250351 9.742 3.212 0.071 -0.3320 -0.2707 0.2076 46763TIP3 H150352 9.781 3.181 -0.011 -2.3727 1.6930 -1.6149 46763TIP3 H250353 9.799 3.284 0.099 -0.0574 -0.4602 0.1460 46764TIP3 OH250354 11.443 8.075 1.438 0.0089 0.2569 0.0422 46764TIP3 H150355 11.451 8.021 1.359 2.1930 0.2157 0.2197 46764TIP3 H250356 11.497 8.152 1.419 -2.4285 2.0917 0.0960 46765TIP3 OH250357 8.101 2.607 3.578 -0.2275 0.3761 -0.7812 46765TIP3 H150358 8.021 2.655 3.599 1.2282 1.5400 2.8864 46765TIP3 H250359 8.077 2.515 3.586 -1.7064 0.6045 -2.1899 46766TIP3 OH250360 5.794 6.314 0.127 -0.4127 -0.3930 -0.0884 46766TIP3 H150361 5.809 6.391 0.182 2.9155 -0.8159 -0.1639 46766TIP3 H250362 5.823 6.241 0.181 -1.8400 -1.4272 -0.6666 46767TIP3 OH250363 5.078 0.926 20.828 -0.0533 -0.7211 0.0149 46767TIP3 H150364 4.994 0.913 20.783 -0.1249 -1.0153 0.2274 46767TIP3 H250365 5.120 0.998 20.782 -0.5542 -0.3802 0.0929 46768TIP3 OH250366 0.925 0.441 21.539 -0.5178 -0.4957 0.2178 46768TIP3 H150367 0.986 0.368 21.530 -0.8700 -0.6691 -0.9296 46768TIP3 H250368 0.980 0.516 21.561 -0.0062 -0.8370 0.1168 46769TIP3 OH250369 7.928 1.570 20.786 -0.4394 -0.2096 -0.4060 46769TIP3 H150370 7.962 1.508 20.850 -0.0483 -0.9121 -1.2683 46769TIP3 H250371 7.840 1.539 20.766 -0.2956 -0.4078 -0.7357 46770TIP3 OH250372 5.774 4.894 21.530 0.3186 -0.0594 -0.6790 46770TIP3 H150373 5.724 4.930 21.457 -0.6551 -0.0454 -0.0292 46770TIP3 H250374 5.783 4.801 21.509 -1.6259 -0.4627 0.0509 46771TIP3 OH250375 11.260 2.325 0.810 -0.0043 -0.3758 -0.4153 46771TIP3 H150376 11.238 2.281 0.892 -2.0941 -1.2147 -1.3689 46771TIP3 H250377 11.338 2.280 0.778 0.4720 -0.4362 0.7923 46772TIP3 OH250378 6.537 7.750 22.403 -0.1352 -0.1063 0.5853 46772TIP3 H150379 6.506 7.820 22.460 -2.5378 -0.0348 -0.6778 46772TIP3 H250380 6.544 7.791 22.316 0.0476 -1.0205 0.1490 46773TIP3 OH250381 1.056 7.175 22.393 0.1128 -0.3740 -0.1405 46773TIP3 H150382 0.988 7.209 22.335 0.9826 -0.9766 -1.5666 46773TIP3 H250383 1.137 7.182 22.341 0.7814 -1.7622 0.6634 46774TIP3 OH250384 1.399 8.501 1.670 0.0722 -0.3582 0.3137 46774TIP3 H150385 1.445 8.581 1.646 1.4129 -0.8528 1.0656 46774TIP3 H250386 1.429 8.482 1.759 1.2279 -2.6383 -0.4712 46775TIP3 OH250387 9.082 6.699 21.940 -0.4934 -0.1206 -0.3381 46775TIP3 H150388 9.054 6.671 22.027 0.4254 -0.7797 -0.2488 46775TIP3 H250389 9.121 6.785 21.954 -2.0425 0.6376 -0.4041 46776TIP3 OH250390 3.585 2.298 20.095 -0.6669 0.7023 0.0381 46776TIP3 H150391 3.544 2.319 20.011 -1.5677 -2.6546 -0.5126 46776TIP3 H250392 3.564 2.372 20.151 -0.5762 2.7831 -2.4634 46777TIP3 OH250393 3.747 2.323 21.212 0.0127 -0.0814 0.3064 46777TIP3 H150394 3.806 2.330 21.287 1.1129 0.2819 -0.5661 46777TIP3 H250395 3.755 2.408 21.168 -0.8233 -0.1961 -0.0811 46778TIP3 OH250396 1.567 0.908 19.367 -0.4715 -0.0915 -0.1626 46778TIP3 H150397 1.643 0.966 19.378 0.3843 -1.0643 -0.7889 46778TIP3 H250398 1.492 0.965 19.383 0.4014 0.3076 3.1170 46779TIP3 OH250399 1.570 4.574 2.483 -0.4592 0.2356 -0.3370 46779TIP3 H150400 1.611 4.547 2.566 -0.3500 0.3154 -0.3644 46779TIP3 H250401 1.578 4.497 2.427 0.5502 0.5620 -0.6774 46780TIP3 OH250402 2.403 8.551 19.505 1.1643 -0.0532 0.2245 46780TIP3 H150403 2.373 8.571 19.416 1.3823 -0.4014 0.0681 46780TIP3 H250404 2.354 8.611 19.561 0.0394 -0.7363 -0.0045 46781TIP3 OH250405 9.290 7.304 2.693 0.0392 0.0146 -0.5694 46781TIP3 H150406 9.218 7.365 2.676 0.3051 0.4955 -0.0214 46781TIP3 H250407 9.336 7.297 2.610 0.1908 0.8171 -0.5635 46782TIP3 OH250408 9.471 9.985 22.217 0.1428 0.4029 -0.2005 46782TIP3 H150409 9.506 9.925 22.151 -0.6031 -1.6141 1.1383 46782TIP3 H250410 9.549 10.017 22.264 0.5135 -0.0379 -0.5019 46783TIP3 OH250411 5.552 8.357 2.720 -0.6499 -0.1622 -0.4708 46783TIP3 H150412 5.605 8.360 2.800 -0.7551 -1.0715 -0.3573 46783TIP3 H250413 5.575 8.274 2.679 -1.0584 0.0135 -1.0702 46784TIP3 OH250414 9.696 2.982 21.654 0.1997 0.2337 0.6292 46784TIP3 H150415 9.771 2.982 21.714 -0.0524 -0.6859 0.9706 46784TIP3 H250416 9.718 3.048 21.588 1.5946 -0.4228 0.3807 46785TIP3 OH250417 5.161 9.581 1.724 -0.1653 -0.1267 0.2162 46785TIP3 H150418 5.112 9.528 1.787 -0.6557 1.8684 1.6215 46785TIP3 H250419 5.101 9.593 1.651 -0.5098 -0.4965 0.4338 46786TIP3 OH250420 6.532 1.237 22.172 -0.6867 -0.2331 0.3518 46786TIP3 H150421 6.484 1.241 22.089 0.9286 -0.0529 -0.6091 46786TIP3 H250422 6.479 1.179 22.227 -2.8013 1.1672 -0.0855 46787TIP3 OH250423 0.426 5.176 0.194 0.2107 -0.0410 -0.0937 46787TIP3 H150424 0.520 5.162 0.181 0.5955 1.1864 1.2195 46787TIP3 H250425 0.414 5.270 0.185 -0.4809 0.1340 2.0883 46788TIP3 OH250426 11.249 9.816 1.099 -0.3761 0.1088 -0.2306 46788TIP3 H150427 11.262 9.738 1.154 -1.7374 0.2229 0.3028 46788TIP3 H250428 11.300 9.798 1.020 -1.6960 -1.9775 -0.7161 46789TIP3 OH250429 6.751 10.984 1.299 0.2752 0.1960 -0.3217 46789TIP3 H150430 6.748 11.079 1.288 -0.8585 0.0123 -2.0310 46789TIP3 H250431 6.734 10.949 1.212 0.8094 -1.5949 0.2399 46790TIP3 OH250432 9.729 0.783 2.056 -0.5407 -0.0934 -0.2331 46790TIP3 H150433 9.684 0.857 2.015 -0.1304 0.0868 -0.3634 46790TIP3 H250434 9.817 0.816 2.076 -0.2159 -0.6660 -0.6707 46791TIP3 OH250435 3.208 6.991 21.648 -0.6159 -0.0893 -0.3968 46791TIP3 H150436 3.142 7.028 21.588 -0.0550 -0.5257 -1.2979 46791TIP3 H250437 3.286 7.043 21.632 -0.9359 0.9702 1.2663 46792TIP3 OH250438 6.086 1.540 20.523 -0.2983 -0.5801 0.1824 46792TIP3 H150439 6.174 1.555 20.557 0.4499 0.6918 -2.0878 46792TIP3 H250440 6.099 1.524 20.429 -2.5318 0.9101 -0.4770 46793TIP3 OH250441 10.075 0.344 2.788 0.3707 -0.2050 -1.0428 46793TIP3 H150442 10.096 0.255 2.815 -0.3563 0.4716 2.1354 46793TIP3 H250443 10.012 0.333 2.717 -0.8018 -2.2714 0.2102 46794TIP3 OH250444 5.365 10.144 21.274 0.9124 -0.9082 0.0271 46794TIP3 H150445 5.305 10.142 21.348 -0.2188 1.5837 -0.6988 46794TIP3 H250446 5.325 10.086 21.209 -1.1417 1.1670 -0.6687 46795TIP3 OH250447 7.816 1.498 0.812 0.2501 -0.1940 0.1262 46795TIP3 H150448 7.853 1.581 0.841 -0.7127 -0.0504 0.9850 46795TIP3 H250449 7.722 1.505 0.831 -0.4657 -0.1800 -2.7936 46796TIP3 OH250450 5.380 9.122 0.756 0.0259 0.2169 -0.3591 46796TIP3 H150451 5.359 9.118 0.849 -0.7389 0.4811 -0.5156 46796TIP3 H250452 5.367 9.214 0.733 0.6101 0.2345 -0.6411 46797TIP3 OH250453 5.841 4.611 2.139 -0.1135 0.2665 0.4964 46797TIP3 H150454 5.838 4.526 2.095 -0.6413 1.5199 -2.0856 46797TIP3 H250455 5.883 4.669 2.076 -0.1010 2.0155 2.0457 46798TIP3 OH250456 10.387 0.149 21.935 0.0864 0.1697 0.0922 46798TIP3 H150457 10.400 0.240 21.959 4.1762 -0.1668 -0.1860 46798TIP3 H250458 10.407 0.100 22.014 0.5064 -0.5529 -0.4471 46799TIP3 OH250459 9.047 1.338 0.303 -0.0892 -0.4787 0.1006 46799TIP3 H150460 8.998 1.370 0.379 -0.2323 -0.8048 0.1457 46799TIP3 H250461 9.133 1.381 0.310 -0.2158 -0.2520 0.2638 46800TIP3 OH250462 1.596 0.876 19.749 -0.1510 -0.0370 0.6292 46800TIP3 H150463 1.533 0.897 19.681 1.0625 -0.9711 -0.8205 46800TIP3 H250464 1.620 0.962 19.786 -0.1263 0.5878 -0.7683 46801TIP3 OH250465 2.596 5.974 3.030 -0.6692 0.0193 -0.3340 46801TIP3 H150466 2.626 6.046 3.086 -0.3755 1.4888 -2.2599 46801TIP3 H250467 2.505 5.959 3.057 -0.5228 0.6559 0.5551 46802TIP3 OH250468 7.553 1.803 1.674 -0.0634 -0.2011 0.0974 46802TIP3 H150469 7.470 1.769 1.640 -0.9531 -0.9000 2.7012 46802TIP3 H250470 7.535 1.894 1.694 0.0305 -0.1586 -0.0102 46803TIP3 OH250471 3.436 2.542 0.694 0.7713 0.3809 0.4588 46803TIP3 H150472 3.343 2.527 0.673 1.2293 -1.1912 -0.5725 46803TIP3 H250473 3.468 2.458 0.726 2.2493 0.4421 -0.7623 46804TIP3 OH250474 1.183 4.558 2.953 0.0210 0.2837 0.2065 46804TIP3 H150475 1.202 4.550 3.047 0.1525 1.3987 0.2892 46804TIP3 H250476 1.174 4.468 2.923 -1.1871 -0.0828 1.5284 46805TIP3 OH250477 9.216 8.307 20.128 0.2687 0.7067 -0.4200 46805TIP3 H150478 9.170 8.391 20.133 -0.0914 0.4269 1.8086 46805TIP3 H250479 9.304 8.330 20.097 0.1281 1.8900 -0.0077 46806TIP3 OH250480 7.818 2.491 2.546 0.0499 -0.0264 0.1569 46806TIP3 H150481 7.825 2.399 2.521 0.0584 0.0688 -0.2008 46806TIP3 H250482 7.887 2.535 2.496 -0.4751 0.2948 -0.2920 46807TIP3 OH250483 6.164 3.804 21.582 0.0472 -0.3376 -0.4066 46807TIP3 H150484 6.141 3.735 21.521 0.3992 0.4570 -1.4661 46807TIP3 H250485 6.152 3.885 21.533 0.7801 0.3033 0.4226 46808TIP3 OH250486 7.980 7.291 20.171 0.2086 -0.1496 0.6884 46808TIP3 H150487 8.014 7.281 20.259 2.3087 0.2784 -0.0184 46808TIP3 H250488 8.010 7.378 20.143 -2.7993 0.9599 0.5051 46809TIP3 OH250489 9.521 8.267 19.900 0.3353 0.0562 -0.0490 46809TIP3 H150490 9.531 8.306 19.987 -0.1329 -0.6693 0.3387 46809TIP3 H250491 9.457 8.323 19.855 0.9988 0.7631 -0.1437 46810TIP3 OH250492 9.494 11.177 21.646 -0.2365 0.3052 -0.2880 46810TIP3 H150493 9.525 11.111 21.708 -0.7897 1.1749 0.9712 46810TIP3 H250494 9.508 11.260 21.692 0.2083 1.0607 -1.7265 46811TIP3 OH250495 3.431 1.296 22.198 0.1106 0.2504 0.1543 46811TIP3 H150496 3.441 1.201 22.205 0.6667 0.2713 -0.3018 46811TIP3 H250497 3.503 1.324 22.142 0.5958 1.0759 1.1609 46812TIP3 OH250498 6.114 7.496 0.446 0.1954 -0.0455 -0.2382 46812TIP3 H150499 6.194 7.548 0.462 -0.1950 0.3305 0.5364 46812TIP3 H250500 6.042 7.556 0.465 -0.2715 -0.6787 0.0062 46813TIP3 OH250501 4.192 2.904 21.910 -0.2600 0.0937 -0.0615 46813TIP3 H150502 4.166 2.993 21.933 -0.3137 -0.1165 0.6921 46813TIP3 H250503 4.215 2.863 21.993 -0.7722 -0.7784 -0.3399 46814TIP3 OH250504 1.833 8.615 19.037 -0.0600 0.0409 -0.3172 46814TIP3 H150505 1.819 8.709 19.044 0.3184 0.1151 -0.5221 46814TIP3 H250506 1.777 8.577 19.105 1.6500 0.5727 1.4696 46815TIP3 OH250507 9.622 6.995 19.404 0.3930 0.3360 0.8805 46815TIP3 H150508 9.558 7.047 19.355 0.8433 0.6805 0.6430 46815TIP3 H250509 9.669 6.947 19.336 1.3879 1.2279 0.9065 46816TIP3 OH250510 4.655 8.087 21.614 -0.1927 -0.1043 -0.1097 46816TIP3 H150511 4.628 8.052 21.529 -1.3789 0.1902 0.1180 46816TIP3 H250512 4.644 8.182 21.605 1.4600 0.0961 -0.2069 46817TIP3 OH250513 4.447 5.040 0.762 -1.0074 0.1460 -0.1495 46817TIP3 H150514 4.515 4.974 0.751 -1.6363 -0.2371 -2.1786 46817TIP3 H250515 4.446 5.058 0.856 0.5055 -1.2943 0.1894 46818TIP3 OH250516 7.310 7.550 21.065 -0.1986 0.6033 0.3693 46818TIP3 H150517 7.245 7.574 21.130 -0.5802 -0.1803 0.2932 46818TIP3 H250518 7.382 7.612 21.078 -1.2561 1.9512 -0.0394 46819TIP3 OH250519 8.399 3.002 2.867 -0.1204 0.7209 -0.4714 46819TIP3 H150520 8.429 3.005 2.957 1.0091 2.4641 -0.8678 46819TIP3 H250521 8.394 3.093 2.839 -1.3058 0.2718 -1.9128 46820TIP3 OH250522 9.831 11.053 22.341 0.3431 -0.2626 -0.1443 46820TIP3 H150523 9.879 11.089 22.415 -1.0960 -0.0369 0.7158 46820TIP3 H250524 9.803 10.966 22.370 0.2855 -0.4218 -0.6557 46821TIP3 OH250525 7.533 8.018 20.761 0.1230 -0.6957 -0.7841 46821TIP3 H150526 7.558 8.056 20.676 1.9426 0.5862 0.2405 46821TIP3 H250527 7.606 8.040 20.819 -1.4682 -0.7498 1.3489 46822TIP3 OH250528 4.169 4.893 2.374 0.3624 -0.3388 -0.2445 46822TIP3 H150529 4.135 4.977 2.405 0.2096 0.2941 -1.9947 46822TIP3 H250530 4.212 4.914 2.291 0.3182 -1.9814 -0.7153 46823TIP3 OH250531 11.214 2.449 3.064 0.4028 -0.2388 0.2940 46823TIP3 H150532 11.151 2.518 3.085 1.1608 -0.2248 2.9683 46823TIP3 H250533 11.212 2.442 2.969 -1.9855 1.2841 0.1419 46824TIP3 OH250534 1.640 2.868 0.076 -0.1742 -0.6991 -0.6993 46824TIP3 H150535 1.691 2.831 0.149 -0.4228 -1.0977 -0.7257 46824TIP3 H250536 1.685 2.836 -0.003 -0.6823 -1.3710 -0.7258 46825TIP3 OH250537 8.934 9.977 1.819 0.1090 0.3458 0.5720 46825TIP3 H150538 8.960 9.925 1.743 0.6030 -0.3740 1.2148 46825TIP3 H250539 9.000 9.957 1.885 -0.1423 1.1918 1.1033 46826TIP3 OH250540 6.351 8.549 0.040 0.1686 -0.2003 -0.1723 46826TIP3 H150541 6.388 8.596 0.115 1.1092 0.8409 -1.2346 46826TIP3 H250542 6.416 8.561 -0.029 0.0578 -2.4527 -0.7234 46827TIP3 OH250543 5.429 1.189 20.618 0.8430 0.4051 0.4852 46827TIP3 H150544 5.500 1.224 20.564 0.9186 0.4379 0.6029 46827TIP3 H250545 5.473 1.156 20.696 0.7444 0.2780 0.4861 46828TIP3 OH250546 9.539 5.828 19.949 -0.5641 0.5426 -0.0547 46828TIP3 H150547 9.497 5.765 20.007 -1.4627 -0.5617 -1.8244 46828TIP3 H250548 9.629 5.834 19.981 -0.4540 -1.6735 0.1751 46829TIP3 OH250549 7.459 0.450 2.283 -0.1037 -0.3589 0.6459 46829TIP3 H150550 7.536 0.483 2.235 0.0241 -0.7421 0.5867 46829TIP3 H250551 7.479 0.358 2.299 -0.4548 -0.4020 0.8293 46830TIP3 OH250552 0.189 10.694 1.676 -0.3105 -0.1627 -0.2549 46830TIP3 H150553 0.258 10.631 1.654 1.1227 0.8441 1.0778 46830TIP3 H250554 0.111 10.640 1.689 0.4019 -1.4409 -1.0280 46831TIP3 OH250555 8.649 4.176 21.935 -0.4768 -0.4857 -0.3078 46831TIP3 H150556 8.707 4.109 21.898 0.5246 -0.7155 1.5535 46831TIP3 H250557 8.645 4.244 21.868 1.5412 -0.7051 -0.7107 46832TIP3 OH250558 9.306 10.269 3.072 0.2109 -0.1740 0.1385 46832TIP3 H150559 9.395 10.253 3.103 -0.0114 0.6155 1.2818 46832TIP3 H250560 9.260 10.302 3.149 -0.4152 1.7954 -1.0078 46833TIP3 OH250561 8.685 5.421 0.845 0.1943 -0.4890 -0.3446 46833TIP3 H150562 8.621 5.493 0.846 -0.1963 -0.8383 0.1505 46833TIP3 H250563 8.685 5.391 0.754 0.4821 0.2377 -0.5966 46834TIP3 OH250564 7.218 8.743 0.564 0.4883 0.4069 0.0686 46834TIP3 H150565 7.224 8.835 0.538 0.3468 0.6158 0.7474 46834TIP3 H250566 7.151 8.706 0.507 0.3018 0.8126 0.0238 46835TIP3 OH250567 2.807 10.519 2.430 0.5640 -0.1443 -0.1749 46835TIP3 H150568 2.801 10.602 2.383 -1.7558 -1.4850 -2.5018 46835TIP3 H250569 2.722 10.477 2.416 1.4521 -2.6824 1.3694 46836TIP3 OH250570 5.587 10.872 21.954 0.1059 -0.5667 0.0714 46836TIP3 H150571 5.550 10.861 22.042 1.7375 2.3361 1.2798 46836TIP3 H250572 5.530 10.936 21.912 1.1419 0.5046 0.2641 46837TIP3 OH250573 2.446 8.627 2.217 -0.2128 -0.2640 -0.7272 46837TIP3 H150574 2.368 8.598 2.264 0.1195 0.7554 0.4996 46837TIP3 H250575 2.424 8.713 2.184 -0.0987 -0.5741 -1.6242 46838TIP3 OH250576 4.267 9.561 1.163 0.0126 -0.2520 -0.5922 46838TIP3 H150577 4.221 9.616 1.226 1.7010 -0.5383 0.9732 46838TIP3 H250578 4.343 9.613 1.137 1.3566 -1.5424 0.5177 46839TIP3 OH250579 9.770 10.793 22.427 -0.8769 0.6685 -0.2136 46839TIP3 H150580 9.786 10.701 22.448 -0.7068 0.6260 -0.5176 46839TIP3 H250581 9.681 10.810 22.456 0.0563 1.2173 2.6277 46840TIP3 OH250582 5.305 5.277 20.556 0.0242 -0.0485 0.2371 46840TIP3 H150583 5.294 5.249 20.465 -2.4469 -1.3473 0.8548 46840TIP3 H250584 5.260 5.362 20.560 -1.3012 -0.7360 0.5518 46841TIP3 OH250585 6.369 8.588 21.041 0.2732 -0.4121 0.0252 46841TIP3 H150586 6.334 8.511 20.996 0.0488 -0.1797 -0.1968 46841TIP3 H250587 6.374 8.561 21.133 -0.4216 -0.4787 0.0537 46842TIP3 OH250588 2.525 4.853 19.581 0.1827 0.4109 -0.2307 46842TIP3 H150589 2.507 4.827 19.491 -1.9570 1.9709 -0.3276 46842TIP3 H250590 2.523 4.948 19.580 1.4356 0.5020 1.2625 46843TIP3 OH250591 10.158 0.522 2.333 0.4101 0.3428 0.1320 46843TIP3 H150592 10.185 0.445 2.383 1.4090 1.2493 1.0749 46843TIP3 H250593 10.169 0.595 2.395 -0.7912 1.2074 -0.6298 46844TIP3 OH250594 1.141 9.689 2.748 -0.0227 -0.1840 0.7600 46844TIP3 H150595 1.159 9.782 2.767 -0.8837 -0.0640 1.0403 46844TIP3 H250596 1.169 9.677 2.658 0.5434 0.2324 0.8767 46845TIP3 OH250597 7.025 1.417 2.987 -0.4650 0.4364 0.0969 46845TIP3 H150598 7.051 1.336 2.942 -0.7926 -1.0932 2.4497 46845TIP3 H250599 7.107 1.459 3.012 -0.2890 1.0090 -1.3481 46846TIP3 OH250600 11.253 8.742 0.436 -0.0638 0.1208 0.1335 46846TIP3 H150601 11.251 8.774 0.346 -0.9415 -1.8103 -0.5980 46846TIP3 H250602 11.267 8.820 0.490 0.6901 1.2959 -1.6760 46847TIP3 OH250603 10.446 9.233 0.646 0.2892 -0.2849 0.1562 46847TIP3 H150604 10.430 9.140 0.662 0.5192 -0.2471 0.6125 46847TIP3 H250605 10.523 9.235 0.589 0.1177 -0.3807 -0.0799 46848TIP3 OH250606 4.454 3.465 2.108 -0.0418 0.0665 -0.0073 46848TIP3 H150607 4.360 3.455 2.121 0.0350 -0.6613 0.0392 46848TIP3 H250608 4.488 3.375 2.105 0.6569 0.3198 0.0206 46849TIP3 OH250609 10.067 7.709 22.056 0.9078 0.4850 0.2569 46849TIP3 H150610 10.099 7.798 22.071 0.2290 0.9961 -1.1836 46849TIP3 H250611 10.110 7.657 22.124 2.6903 1.5945 0.0632 46850TIP3 OH250612 6.249 3.281 2.381 -0.0494 0.2655 -0.5061 46850TIP3 H150613 6.212 3.356 2.428 0.3097 -0.5452 1.1230 46850TIP3 H250614 6.341 3.279 2.407 -0.4983 -1.9751 1.2278 46851TIP3 OH250615 9.932 3.528 22.229 -0.5426 0.5826 1.1005 46851TIP3 H150616 9.963 3.490 22.312 -0.6799 -1.1015 0.4211 46851TIP3 H250617 9.979 3.611 22.222 3.4685 -1.4975 0.4588 46852TIP3 OH250618 8.382 0.754 22.391 0.7876 0.0322 -0.6177 46852TIP3 H150619 8.448 0.694 22.357 0.3307 -0.5207 -0.5501 46852TIP3 H250620 8.343 0.708 22.465 1.8873 1.2998 0.7893 46853TIP3 OH250621 -0.012 11.289 20.098 0.5517 0.1355 -0.1198 46853TIP3 H150622 0.042 11.212 20.114 -0.0860 -0.7575 -2.0441 46853TIP3 H250623 0.019 11.324 20.015 0.3589 1.5695 0.3813 46854TIP3 OH250624 0.802 8.241 2.534 -0.0645 -0.0261 0.0008 46854TIP3 H150625 0.794 8.148 2.512 -0.7280 -0.3928 1.6160 46854TIP3 H250626 0.866 8.243 2.605 0.4521 0.8300 -0.4855 46855TIP3 OH250627 5.967 11.492 2.821 -0.1339 -0.2382 -0.4034 46855TIP3 H150628 5.961 11.409 2.772 -0.2823 0.3803 -1.4676 46855TIP3 H250629 5.879 11.529 2.815 -0.8992 -1.3174 2.5501 46856TIP3 OH250630 4.598 8.652 21.194 -0.9624 0.2179 0.2055 46856TIP3 H150631 4.535 8.593 21.152 2.5908 -2.1624 -2.2935 46856TIP3 H250632 4.639 8.599 21.263 -0.0402 0.8862 0.1946 46857TIP3 OH250633 0.074 2.762 1.132 -0.4202 -0.0677 0.6244 46857TIP3 H150634 0.140 2.717 1.185 -2.1335 -1.2826 1.8744 46857TIP3 H250635 0.072 2.714 1.050 1.3090 0.9737 -0.0737 46858TIP3 OH250636 8.067 10.153 2.899 -0.1953 -0.4448 0.5578 46858TIP3 H150637 8.125 10.084 2.931 0.8166 -0.4555 -1.1349 46858TIP3 H250638 8.120 10.233 2.906 -0.4139 -0.2610 0.1269 46859TIP3 OH250639 5.985 4.468 20.989 0.4769 0.2950 -0.1995 46859TIP3 H150640 6.068 4.514 20.979 2.1825 -2.4030 0.3095 46859TIP3 H250641 6.001 4.405 21.060 -1.9145 -0.5584 -0.3027 46860TIP3 OH250642 4.740 4.489 22.031 0.2574 0.0264 -0.0217 46860TIP3 H150643 4.818 4.537 22.059 -0.2691 1.2930 -0.6484 46860TIP3 H250644 4.774 4.415 21.981 1.0817 -0.0605 0.6441 46861TIP3 OH250645 3.354 7.353 19.516 0.0816 -0.0934 0.3613 46861TIP3 H150646 3.374 7.350 19.423 1.5234 -1.2101 0.6631 46861TIP3 H250647 3.259 7.351 19.521 0.0125 -1.3287 -1.0620 46862TIP3 OH250648 1.326 7.875 20.183 -0.1261 -0.4525 0.4742 46862TIP3 H150649 1.328 7.811 20.113 1.1414 0.6173 -0.5298 46862TIP3 H250650 1.418 7.901 20.195 -0.5779 1.0607 0.9275 46863TIP3 OH250651 9.183 0.156 0.024 -0.0213 -0.0256 -0.6271 46863TIP3 H150652 9.192 0.206 0.105 0.0461 -0.1972 -0.5281 46863TIP3 H250653 9.273 0.141 -0.005 -0.0306 2.1514 -2.0483 46864TIP3 OH250654 3.933 6.983 21.128 0.1987 0.2297 -0.0369 46864TIP3 H150655 3.893 7.066 21.100 -0.7854 -0.2835 -0.1993 46864TIP3 H250656 3.971 6.946 21.049 -1.2639 -0.4978 -0.4292 46865TIP3 OH250657 4.539 5.792 20.193 0.1383 -0.3741 -0.0759 46865TIP3 H150658 4.489 5.833 20.122 0.1340 0.3387 0.3417 46865TIP3 H250659 4.527 5.849 20.268 2.1157 0.1864 -0.1279 46866TIP3 OH250660 5.416 1.622 20.987 -0.0522 -0.9197 0.0375 46866TIP3 H150661 5.422 1.642 20.893 -0.8494 -0.2976 0.1079 46866TIP3 H250662 5.463 1.539 20.997 -0.1232 -1.0907 -0.9427 46867TIP3 OH250663 0.482 3.025 19.653 0.4584 -0.1882 -0.7045 46867TIP3 H150664 0.437 2.953 19.608 -1.1989 -0.5499 1.3930 46867TIP3 H250665 0.532 2.983 19.723 -0.8173 0.6582 0.7812 46868TIP3 OH250666 8.969 11.084 20.400 -0.2350 0.2220 -0.3985 46868TIP3 H150667 9.054 11.121 20.374 -1.5683 3.2135 -0.8910 46868TIP3 H250668 8.907 11.121 20.337 -2.0878 -0.8679 0.7283 46869TIP3 OH250669 8.185 3.358 21.031 0.0492 0.4652 0.2450 46869TIP3 H150670 8.130 3.388 21.102 -0.2235 0.9016 -0.1440 46869TIP3 H250671 8.147 3.397 20.952 -0.0126 -0.4987 -0.2154 46870TIP3 OH250672 10.714 0.154 0.496 -0.3246 -0.7093 -0.6381 46870TIP3 H150673 10.625 0.130 0.520 -0.3856 -0.6022 -0.7590 46870TIP3 H250674 10.723 0.245 0.523 0.3809 -1.2730 1.1550 46871TIP3 OH250675 7.716 9.161 20.685 0.2058 -0.5560 0.0502 46871TIP3 H150676 7.707 9.109 20.764 -1.1618 -0.3491 0.0533 46871TIP3 H250677 7.692 9.101 20.614 -0.1605 -0.2923 -0.0529 46872TIP3 OH250678 8.986 6.740 2.441 0.0023 0.2723 0.3128 46872TIP3 H150679 8.979 6.707 2.352 0.1078 -2.0658 1.1003 46872TIP3 H250680 9.028 6.826 2.432 -0.9052 0.5495 -1.9258 46873TIP3 OH250681 2.022 5.924 21.394 -0.0977 0.0148 0.5313 46873TIP3 H150682 2.093 5.943 21.334 -0.1643 -0.5511 0.2661 46873TIP3 H250683 1.976 5.849 21.355 -0.4306 -0.0550 1.0383 46874TIP3 OH250684 3.144 6.869 21.033 0.3503 -0.3887 -0.0248 46874TIP3 H150685 3.165 6.927 21.106 -1.6251 0.3176 0.0682 46874TIP3 H250686 3.138 6.928 20.957 -1.2740 -0.4741 -0.0048 46875TIP3 OH250687 10.356 9.166 20.676 -0.5793 -0.0613 -0.2388 46875TIP3 H150688 10.350 9.085 20.626 0.4051 -0.5186 0.3582 46875TIP3 H250689 10.447 9.170 20.705 -1.2169 -0.0716 1.9639 46876TIP3 OH250690 9.548 1.037 21.009 -0.7950 -0.4105 0.0546 46876TIP3 H150691 9.620 1.098 21.029 -1.0257 -0.5087 1.2637 46876TIP3 H250692 9.568 1.004 20.921 1.0512 -1.0143 0.6556 46877TIP3 OH250693 6.050 3.459 22.413 -0.0529 0.0879 -0.0790 46877TIP3 H150694 6.051 3.554 22.399 -0.6104 0.1042 -0.0195 46877TIP3 H250695 6.079 3.447 22.503 1.5077 0.1054 -0.5499 46878TIP3 OH250696 0.655 1.743 22.300 -0.2828 -0.3049 0.1239 46878TIP3 H150697 0.577 1.746 22.356 0.8695 0.1103 1.7857 46878TIP3 H250698 0.656 1.654 22.265 -1.9324 -0.0702 -0.5887 46879TIP3 OH250699 10.039 3.764 22.169 1.0734 -0.2587 0.8396 46879TIP3 H150700 10.012 3.819 22.242 -0.7313 0.1473 -0.0639 46879TIP3 H250701 10.119 3.720 22.199 0.1450 -0.4680 3.2064 46880TIP3 OH250702 2.667 3.340 1.749 -0.4349 -0.3697 0.6540 46880TIP3 H150703 2.659 3.419 1.804 -0.2768 -0.2756 0.5434 46880TIP3 H250704 2.723 3.281 1.801 -0.7620 -0.5114 0.8491 46881TIP3 OH250705 4.894 3.826 19.899 -0.0579 -0.0513 0.2436 46881TIP3 H150706 4.803 3.850 19.916 0.5540 2.6006 0.2904 46881TIP3 H250707 4.924 3.787 19.980 -0.9696 -0.3891 0.4354 46882TIP3 OH250708 6.551 4.771 21.205 0.4825 -0.2516 -0.0719 46882TIP3 H150709 6.551 4.822 21.124 -1.7173 1.4862 0.9119 46882TIP3 H250710 6.492 4.698 21.187 -0.5064 0.4815 0.1234 46883TIP3 OH250711 0.569 7.497 19.345 -0.4652 -0.1655 -0.4977 46883TIP3 H150712 0.515 7.452 19.410 1.7727 -0.1509 1.4947 46883TIP3 H250713 0.618 7.562 19.395 0.5392 0.6059 -2.3906 46884TIP3 OH250714 6.404 0.178 22.307 0.4735 0.0764 -0.6001 46884TIP3 H150715 6.453 0.096 22.309 -1.0249 -0.8464 0.5140 46884TIP3 H250716 6.410 0.211 22.397 -2.1204 -0.8373 -0.0230 46885TIP3 OH250717 3.601 2.162 2.005 0.9586 -0.2591 0.2894 46885TIP3 H150718 3.601 2.161 1.910 1.2315 -0.2073 0.2881 46885TIP3 H250719 3.518 2.121 2.030 0.0133 1.4246 0.0179 46886TIP3 OH250720 6.082 5.524 21.178 0.0704 -0.1396 -0.2724 46886TIP3 H150721 6.063 5.492 21.266 4.2368 2.2268 1.8312 46886TIP3 H250722 6.124 5.450 21.134 -1.4844 -1.1490 -0.1316 46887TIP3 OH250723 7.090 5.959 2.576 -0.1687 0.3626 0.4804 46887TIP3 H150724 7.170 5.914 2.548 -0.4605 0.8566 -1.2940 46887TIP3 H250725 7.095 6.045 2.533 -1.3482 0.6480 0.8733 46888TIP3 OH250726 2.192 1.214 22.399 -0.4129 0.1055 0.2888 46888TIP3 H150727 2.169 1.164 22.320 0.6973 2.2670 -1.4996 46888TIP3 H250728 2.262 1.162 22.440 -0.4045 -0.6346 -0.6214 46889TIP3 OH250729 7.259 9.533 0.914 0.3509 -0.2128 -0.0420 46889TIP3 H150730 7.340 9.485 0.931 0.3857 0.2546 1.1804 46889TIP3 H250731 7.225 9.494 0.833 1.8855 -0.2824 -0.6910 46890TIP3 OH250732 4.357 10.452 21.544 0.2225 -0.1519 -0.6635 46890TIP3 H150733 4.364 10.369 21.496 2.6725 -2.4879 3.1841 46890TIP3 H250734 4.447 10.485 21.549 -0.2035 0.9081 0.7309 46891TIP3 OH250735 10.214 2.631 20.002 0.4641 0.2089 0.3946 46891TIP3 H150736 10.145 2.603 19.941 1.3872 0.7715 -0.9642 46891TIP3 H250737 10.268 2.553 20.014 0.8023 0.3307 -0.2683 46892TIP3 OH250738 3.262 2.534 20.574 0.1449 -0.1432 0.1538 46892TIP3 H150739 3.323 2.592 20.529 -1.2051 2.3935 1.3726 46892TIP3 H250740 3.212 2.492 20.504 1.2409 0.0304 -0.7641 46893TIP3 OH250741 8.451 10.682 22.139 -0.3587 -0.3393 -0.3394 46893TIP3 H150742 8.430 10.765 22.096 0.9402 -0.3496 -1.0570 46893TIP3 H250743 8.405 10.615 22.088 -1.0589 -0.1040 -0.0206 46894TIP3 OH250744 5.545 3.776 20.998 -0.0281 -0.3031 -0.0427 46894TIP3 H150745 5.557 3.681 20.999 1.5146 -0.2147 -2.3362 46894TIP3 H250746 5.563 3.804 21.088 0.8227 -2.0501 0.3674 46895TIP3 OH250747 5.417 2.451 3.304 0.2097 0.0567 -0.2346 46895TIP3 H150748 5.358 2.381 3.331 0.2515 -0.1988 -0.8035 46895TIP3 H250749 5.503 2.409 3.300 0.2610 0.1810 -0.4187 46896TIP3 OH250750 5.515 3.226 1.813 0.1932 -0.1709 -0.5956 46896TIP3 H150751 5.557 3.303 1.850 0.6821 -0.5277 -0.3982 46896TIP3 H250752 5.586 3.162 1.804 0.1414 -0.0256 -2.3472 46897TIP3 OH250753 8.004 8.505 1.318 0.1904 0.6970 -0.6413 46897TIP3 H150754 8.098 8.522 1.326 0.5221 -1.2009 -0.0445 46897TIP3 H250755 7.989 8.430 1.375 -1.9682 1.8425 0.4044 46898TIP3 OH250756 5.443 8.547 19.684 0.1507 -0.4316 -0.4523 46898TIP3 H150757 5.477 8.608 19.750 0.7877 -2.5201 1.2581 46898TIP3 H250758 5.499 8.562 19.608 0.9344 0.4184 0.2567 46899TIP3 OH250759 8.873 6.411 2.020 0.0878 0.0703 -0.0034 46899TIP3 H150760 8.949 6.460 1.989 0.4973 -1.1980 -1.1378 46899TIP3 H250761 8.805 6.428 1.955 -0.0064 -0.2328 0.0118 46900TIP3 OH250762 9.109 0.856 19.627 -0.6498 -0.2095 -0.3383 46900TIP3 H150763 9.158 0.790 19.578 -0.8293 -0.5364 -0.0818 46900TIP3 H250764 9.176 0.908 19.672 -0.5442 -0.9823 0.4263 46901TIP3 OH250765 5.119 0.472 20.490 -0.0847 -0.2703 0.3740 46901TIP3 H150766 5.089 0.556 20.525 1.6630 0.4260 0.2706 46901TIP3 H250767 5.214 0.477 20.492 0.0654 -2.1072 -0.0153 46902TIP3 OH250768 10.241 4.686 0.395 0.4543 -0.4810 -0.3419 46902TIP3 H150769 10.202 4.603 0.370 2.8811 -2.1601 1.0405 46902TIP3 H250770 10.176 4.727 0.453 -1.0708 -1.0031 -1.6196 46903TIP3 OH250771 2.046 9.844 21.560 0.4829 0.3162 0.2099 46903TIP3 H150772 1.967 9.796 21.586 0.6251 1.3297 2.8311 46903TIP3 H250773 2.019 9.895 21.484 -0.4564 -1.6869 -0.8875 46904TIP3 OH250774 5.283 11.501 2.711 -0.0638 0.1556 0.2227 46904TIP3 H150775 5.280 11.433 2.643 -0.4880 -1.7281 2.0444 46904TIP3 H250776 5.199 11.546 2.703 -0.3795 -0.4703 -0.0931 46905TIP3 OH250777 9.457 10.347 19.815 0.2539 -0.0936 0.2272 46905TIP3 H150778 9.380 10.292 19.831 -0.8404 1.5411 0.8285 46905TIP3 H250779 9.421 10.428 19.778 1.7315 0.5534 0.1356 46906TIP3 OH250780 10.038 2.113 20.923 0.0911 0.1988 0.4473 46906TIP3 H150781 10.096 2.042 20.896 -2.4575 -1.5209 -0.9370 46906TIP3 H250782 9.977 2.072 20.985 -3.3373 0.1921 -2.6276 46907TIP3 OH250783 1.098 0.906 19.437 -0.3596 0.4088 -0.2401 46907TIP3 H150784 1.160 0.844 19.476 0.5543 -0.3509 -2.6923 46907TIP3 H250785 1.017 0.856 19.428 -0.6829 0.6905 0.8665 46908TIP3 OH250786 4.015 2.725 1.971 0.4621 -0.4657 0.0431 46908TIP3 H150787 4.103 2.716 2.008 0.2809 -0.0846 0.5724 46908TIP3 H250788 3.999 2.640 1.929 1.6275 -0.0736 -1.2855 46909TIP3 OH250789 11.049 0.554 0.685 0.5357 0.3930 0.3055 46909TIP3 H150790 11.112 0.625 0.671 1.0032 0.0318 0.5369 46909TIP3 H250791 11.035 0.517 0.598 -1.9265 2.5647 -0.3432 46910TIP3 OH250792 2.370 8.403 0.297 0.1595 -0.4842 -0.2353 46910TIP3 H150793 2.278 8.415 0.319 -0.2791 -1.0199 -1.6956 46910TIP3 H250794 2.396 8.322 0.342 0.3782 0.4477 1.4231 46911TIP3 OH250795 4.754 11.378 19.900 0.2049 0.3430 -0.2731 46911TIP3 H150796 4.793 11.360 19.985 0.3168 3.0216 0.3428 46911TIP3 H250797 4.738 11.472 19.901 -0.3023 0.3656 -3.0257 46912TIP3 OH250798 0.667 7.852 0.118 -0.0942 0.4401 -0.1603 46912TIP3 H150799 0.689 7.810 0.202 -0.3469 0.8378 0.1065 46912TIP3 H250800 0.588 7.807 0.089 0.3024 -0.0768 -0.4632 46913TIP3 OH250801 6.039 3.616 1.832 -0.0994 -0.4996 0.2974 46913TIP3 H150802 6.033 3.618 1.928 -0.9223 1.2093 0.2496 46913TIP3 H250803 6.133 3.609 1.814 0.2069 0.7830 1.2527 46914TIP3 OH250804 4.319 10.630 19.962 0.2218 0.3879 -0.4819 46914TIP3 H150805 4.245 10.595 20.012 0.8159 -0.8688 -0.4399 46914TIP3 H250806 4.361 10.553 19.924 1.8676 1.0114 -0.0058 46915TIP3 OH250807 11.313 3.191 22.061 -0.6639 -0.2948 -0.0440 46915TIP3 H150808 11.400 3.162 22.086 0.8508 2.5396 -1.5589 46915TIP3 H250809 11.294 3.264 22.120 -1.2538 0.2008 -0.8248 46916TIP3 OH250810 2.864 3.673 1.654 -0.1911 -0.0340 -0.3767 46916TIP3 H150811 2.859 3.588 1.611 -1.0439 0.1771 -0.7135 46916TIP3 H250812 2.956 3.682 1.680 -0.5911 -2.3089 2.2387 46917TIP3 OH250813 10.966 11.539 19.499 -0.5804 -0.5377 0.1046 46917TIP3 H150814 10.956 11.461 19.554 1.4878 -1.9207 -1.3294 46917TIP3 H250815 10.951 11.508 19.410 1.8481 0.2766 -0.6695 46918TIP3 OH250816 2.469 5.872 20.371 -0.5744 0.2605 0.4624 46918TIP3 H150817 2.446 5.856 20.463 -0.2853 -2.1041 0.1853 46918TIP3 H250818 2.398 5.927 20.338 -1.2984 0.1720 1.7871 46919TIP3 OH250819 4.676 9.253 21.761 0.3036 -0.1008 -0.4335 46919TIP3 H150820 4.738 9.274 21.830 0.0994 -0.3513 -0.1745 46919TIP3 H250821 4.633 9.172 21.789 -0.3872 0.2516 -0.4375 46920TIP3 OH250822 1.165 6.870 18.990 -0.0328 0.0579 -0.1504 46920TIP3 H150823 1.114 6.891 19.068 0.1596 -0.5222 0.1398 46920TIP3 H250824 1.220 6.796 19.017 -1.0065 -1.1084 -1.2569 46921TIP3 OH250825 2.837 3.552 0.354 0.2054 -0.1906 -0.0325 46921TIP3 H150826 2.880 3.618 0.300 1.7963 -2.2992 -1.4891 46921TIP3 H250827 2.768 3.516 0.298 -0.4983 0.0415 0.6656 46922TIP3 OH250828 3.886 5.213 3.610 0.4538 0.2998 0.6551 46922TIP3 H150829 3.979 5.197 3.627 0.4112 -0.4354 0.2468 46922TIP3 H250830 3.852 5.246 3.693 0.8166 -0.6167 1.1872 46923TIP3 OH250831 2.476 11.388 2.971 -0.0223 0.6068 -0.4595 46923TIP3 H150832 2.557 11.342 2.994 0.5033 1.0749 -1.3473 46923TIP3 H250833 2.407 11.339 3.016 0.6534 -0.3583 -0.4581 46924TIP3 OH250834 1.704 6.601 18.518 0.2900 -0.1747 -0.3211 46924TIP3 H150835 1.714 6.696 18.511 0.0218 0.0000 1.1567 46924TIP3 H250836 1.609 6.587 18.512 0.3680 -0.4045 -1.0290 46925TIP3 OH250837 2.674 9.685 9.228 -0.1716 -0.5546 -0.5859 46925TIP3 H150838 2.716 9.604 9.256 -0.8132 0.0276 2.4926 46925TIP3 H250839 2.603 9.698 9.291 0.1625 2.5917 -0.6783 46926TIP3 OH250840 1.713 3.134 1.419 -0.3752 0.4054 -0.0571 46926TIP3 H150841 1.763 3.129 1.337 1.1247 -2.1310 0.8817 46926TIP3 H250842 1.674 3.047 1.428 -0.0693 0.4427 2.1603 46927TIP3 OH250843 10.668 3.579 21.455 -0.3124 -0.5125 -0.3456 46927TIP3 H150844 10.644 3.512 21.391 0.7668 -0.3887 -0.8948 46927TIP3 H250845 10.723 3.534 21.518 0.7672 -0.0771 -0.9471 46928TIP3 OH250846 10.469 3.318 19.722 -0.0509 0.5218 -0.0208 46928TIP3 H150847 10.462 3.255 19.794 1.0907 -0.7839 -1.0006 46928TIP3 H250848 10.531 3.383 19.754 -0.9813 1.0164 0.8677 46929TIP3 OH250849 5.717 10.868 21.273 0.0855 0.6084 -0.0618 46929TIP3 H150850 5.764 10.905 21.348 -1.9866 1.0691 1.0729 46929TIP3 H250851 5.707 10.941 21.213 -0.1397 0.7858 0.1894 46930TIP3 OH250852 5.988 10.837 22.372 -0.2527 -0.8779 0.3008 46930TIP3 H150853 6.008 10.921 22.331 -1.4909 1.5410 4.0866 46930TIP3 H250854 6.072 10.790 22.372 1.6471 2.1848 1.6666 46931TIP3 OH250855 3.349 2.444 9.196 -0.0927 0.1316 -0.4333 46931TIP3 H150856 3.425 2.471 9.145 -0.8366 -0.2605 -1.8255 46931TIP3 H250857 3.331 2.355 9.165 -0.7741 0.0097 0.2881 46932TIP3 OH250858 8.611 4.789 2.934 -0.1714 -0.0294 0.8678 46932TIP3 H150859 8.644 4.878 2.939 -0.1182 -0.0003 0.0967 46932TIP3 H250860 8.627 4.752 3.021 1.1768 0.2260 0.7371 46933TIP3 OH250861 10.958 7.193 21.809 -0.0237 -0.4427 -0.6268 46933TIP3 H150862 10.998 7.134 21.873 -2.1123 2.1139 3.4930 46933TIP3 H250863 11.030 7.248 21.778 1.0031 -1.5173 -0.2167 46934TIP3 OH250864 2.868 4.960 2.303 -0.3978 -0.0765 -0.4579 46934TIP3 H150865 2.920 5.005 2.236 -0.2511 0.5102 0.0396 46934TIP3 H250866 2.872 4.868 2.279 0.9043 -0.0514 -0.4185 46935TIP3 OH250867 1.798 6.127 3.016 -0.7592 -0.2449 -0.0049 46935TIP3 H150868 1.758 6.199 2.966 1.3916 1.1324 0.1275 46935TIP3 H250869 1.841 6.170 3.090 -0.7620 -1.8636 0.9869 46936TIP3 OH250870 10.568 9.028 1.436 0.0771 -0.0662 -0.6572 46936TIP3 H150871 10.644 9.086 1.428 -1.3357 1.6819 -2.4538 46936TIP3 H250872 10.552 9.022 1.530 0.1909 2.6591 -0.3749 46937TIP3 OH250873 4.719 6.533 2.463 0.0436 -0.0114 -0.2251 46937TIP3 H150874 4.746 6.507 2.374 1.4299 -0.8234 0.3943 46937TIP3 H250875 4.797 6.576 2.499 -0.5682 0.4662 0.5479 46938TIP3 OH250876 3.870 11.254 0.930 -0.1335 -0.3715 0.0827 46938TIP3 H150877 3.908 11.200 0.860 1.8853 0.1379 0.7092 46938TIP3 H250878 3.936 11.252 0.999 0.4831 3.5648 -0.1764 46939TIP3 OH250879 11.090 7.725 20.488 -0.3949 0.6631 -0.1688 46939TIP3 H150880 11.088 7.811 20.530 0.8143 0.4891 0.2632 46939TIP3 H250881 11.016 7.678 20.527 0.6124 0.5453 1.7339 46940TIP3 OH250882 1.365 2.576 20.661 -0.3241 -0.1489 -0.1023 46940TIP3 H150883 1.431 2.595 20.594 0.1826 1.1555 0.7159 46940TIP3 H250884 1.343 2.484 20.649 0.0789 -0.0492 -1.7625 46941TIP3 OH250885 7.148 8.872 14.955 0.5297 0.0797 0.4876 46941TIP3 H150886 7.226 8.865 14.901 0.6860 -0.9583 0.8241 46941TIP3 H250887 7.106 8.786 14.948 0.3336 0.0577 1.6775 46942TIP3 OH250888 7.723 10.874 0.044 -0.3797 -0.6070 0.4116 46942TIP3 H150889 7.717 10.887 0.139 0.1341 0.5907 0.2953 46942TIP3 H250890 7.632 10.863 0.016 -0.5335 -1.0332 1.0407 46943TIP3 OH250891 9.746 5.216 21.839 0.1361 0.2409 -0.6327 46943TIP3 H150892 9.662 5.234 21.797 -0.0323 0.0947 -0.3593 46943TIP3 H250893 9.750 5.121 21.843 -0.6698 0.2562 1.3253 46944TIP3 OH250894 10.833 1.672 0.038 -0.0018 1.1084 -0.1562 46944TIP3 H150895 10.814 1.648 -0.052 -0.1169 0.4714 0.0321 46944TIP3 H250896 10.759 1.637 0.088 0.5183 0.6372 0.2980 46945TIP3 OH250897 7.490 9.550 21.404 -0.2182 0.2651 -1.2646 46945TIP3 H150898 7.522 9.468 21.366 -0.8898 0.3783 -2.1255 46945TIP3 H250899 7.426 9.523 21.470 -1.0212 0.0908 -2.0910 46946TIP3 OH250900 10.658 6.878 22.082 0.3479 -0.5749 -0.3205 46946TIP3 H150901 10.710 6.852 22.158 0.3877 1.8453 0.5787 46946TIP3 H250902 10.584 6.926 22.119 0.3661 0.6683 -1.7947 46947TIP3 OH250903 0.941 4.833 2.709 -0.2486 -0.0872 0.2453 46947TIP3 H150904 0.984 4.799 2.631 0.8454 0.6587 0.4868 46947TIP3 H250905 0.898 4.913 2.679 -1.8119 -1.0161 -0.0704 46948TIP3 OH250906 5.806 8.397 4.023 0.3255 -0.0599 0.2059 46948TIP3 H150907 5.842 8.483 4.004 1.4658 -0.9407 -2.0062 46948TIP3 H250908 5.859 8.364 4.096 1.5683 0.1376 -0.5833 46949TIP3 OH250909 1.584 2.320 21.487 0.1159 0.2560 0.1003 46949TIP3 H150910 1.519 2.382 21.453 -1.6211 -0.5227 1.8137 46949TIP3 H250911 1.654 2.375 21.522 1.6281 1.1096 -3.7396 46950TIP3 OH250912 7.902 2.705 21.077 0.4697 -0.1988 0.0988 46950TIP3 H150913 7.902 2.646 21.153 0.3689 1.2365 1.2367 46950TIP3 H250914 7.906 2.645 21.002 -2.0270 -1.8018 1.0902 46951TIP3 OH250915 5.760 0.219 1.453 0.1646 0.1081 0.1053 46951TIP3 H150916 5.748 0.184 1.542 1.5965 -0.7378 -0.0108 46951TIP3 H250917 5.852 0.202 1.433 -0.6397 -1.7266 -2.4035 46952TIP3 OH250918 1.930 5.902 0.316 -0.3890 0.4167 -0.4948 46952TIP3 H150919 2.002 5.846 0.346 -2.6569 -1.5405 1.8398 46952TIP3 H250920 1.878 5.845 0.260 -1.0721 1.2333 -0.7040 46953TIP3 OH250921 7.887 6.017 21.393 -0.1298 -0.1776 0.3924 46953TIP3 H150922 7.924 6.092 21.347 -0.5386 -0.5612 -0.6005 46953TIP3 H250923 7.802 6.047 21.426 -0.4373 -0.2938 -0.2847 46954TIP3 OH250924 2.628 5.278 21.573 -0.6311 0.4481 1.0556 46954TIP3 H150925 2.692 5.272 21.644 0.6150 -0.7643 -0.0999 46954TIP3 H250926 2.589 5.191 21.569 -0.6011 0.4692 0.1763 46955TIP3 OH250927 9.311 1.194 2.267 -0.3787 -0.0008 -0.3763 46955TIP3 H150928 9.289 1.227 2.354 1.0414 1.0011 -0.3658 46955TIP3 H250929 9.376 1.125 2.283 -0.4141 -0.0895 -0.6102 46956TIP3 OH250930 8.793 4.343 3.848 -0.1310 0.4358 0.2301 46956TIP3 H150931 8.864 4.305 3.900 -0.1023 1.1526 0.7274 46956TIP3 H250932 8.831 4.356 3.761 0.0292 -0.1302 0.2091 46957TIP3 OH250933 9.161 3.374 2.642 -0.3019 0.0405 -0.6750 46957TIP3 H150934 9.189 3.294 2.687 -0.6356 -0.5583 -1.5176 46957TIP3 H250935 9.242 3.421 2.624 -0.2312 1.3390 2.3692 46958TIP3 OH250936 9.789 1.272 0.790 -0.5635 0.0159 -0.2452 46958TIP3 H150937 9.743 1.276 0.706 1.9857 -0.0404 -1.7404 46958TIP3 H250938 9.851 1.346 0.786 0.9203 -1.1253 0.7194 46959TIP3 OH250939 6.351 9.873 20.619 -0.6607 -0.4076 -0.0152 46959TIP3 H150940 6.337 9.921 20.537 0.1623 2.3661 1.3388 46959TIP3 H250941 6.442 9.843 20.614 -0.5701 -0.1279 -0.0624 46960TIP3 OH250942 4.066 6.021 1.752 -0.0381 0.3947 0.0832 46960TIP3 H150943 4.005 5.964 1.705 2.4789 -0.7512 -1.9838 46960TIP3 H250944 4.031 6.109 1.737 -0.2701 -0.0665 -2.6325 46961TIP3 OH250945 9.010 5.792 19.283 0.0783 0.0940 -0.5899 46961TIP3 H150946 9.068 5.746 19.222 -1.7644 -1.2385 -1.4123 46961TIP3 H250947 9.027 5.885 19.266 -0.2143 -0.2339 -3.0073 46962TIP3 OH250948 5.184 4.795 21.926 -0.5421 -0.0774 0.1280 46962TIP3 H150949 5.199 4.791 22.021 -0.2908 -0.3253 0.0771 46962TIP3 H250950 5.113 4.859 21.916 0.1409 0.7314 0.4025 46963TIP3 OH250951 5.990 11.183 19.463 -0.2016 -0.3078 0.3691 46963TIP3 H150952 5.901 11.150 19.470 -0.2184 -0.2187 0.6035 46963TIP3 H250953 5.981 11.278 19.474 -0.2564 -0.1126 -1.1148 46964TIP3 OH250954 10.507 3.493 0.353 -0.0696 -0.4622 -0.0843 46964TIP3 H150955 10.515 3.506 0.447 2.4608 1.4371 -0.4732 46964TIP3 H250956 10.510 3.398 0.341 0.7193 -0.6862 1.6502 46965TIP3 OH250957 9.583 3.337 22.275 0.3792 -0.4418 0.7296 46965TIP3 H150958 9.507 3.367 22.225 -0.8103 -2.1728 1.4113 46965TIP3 H250959 9.579 3.386 22.357 0.4184 -0.0217 0.4856 46966TIP3 OH250960 1.137 9.072 0.396 0.3742 0.9928 0.9419 46966TIP3 H150961 1.106 9.096 0.308 -3.8462 -1.3033 1.5299 46966TIP3 H250962 1.131 9.154 0.446 0.0108 1.7260 -0.2533 46967TIP3 OH250963 7.278 4.774 3.390 -0.6293 0.5815 -0.8702 46967TIP3 H150964 7.298 4.739 3.477 -0.8546 -0.9043 -1.3852 46967TIP3 H250965 7.363 4.792 3.351 -0.5430 2.9323 0.2692 46968TIP3 OH250966 6.103 7.280 0.271 -0.2742 0.2406 -0.0881 46968TIP3 H150967 6.112 7.372 0.298 -2.6514 1.2666 -2.3734 46968TIP3 H250968 6.164 7.270 0.198 0.0376 -0.0631 0.2060 46969TIP3 OH250969 8.209 2.472 20.470 0.1638 -0.0711 -0.0541 46969TIP3 H150970 8.139 2.452 20.532 -1.0069 0.2888 -1.2128 46969TIP3 H250971 8.289 2.474 20.523 -0.3224 -2.7970 0.9575 46970TIP3 OH250972 6.110 6.468 20.345 -0.1865 0.2454 0.0085 46970TIP3 H150973 6.144 6.386 20.380 -2.3052 0.0616 1.8536 46970TIP3 H250974 6.015 6.461 20.357 -0.3980 3.1055 0.5371 46971TIP3 OH250975 1.819 2.314 20.168 0.1632 0.3313 0.0923 46971TIP3 H150976 1.907 2.324 20.132 0.0581 -0.2982 -0.3562 46971TIP3 H250977 1.822 2.233 20.218 0.2501 1.1005 1.3784 46972TIP3 OH250978 0.204 4.555 19.966 0.1912 -0.1400 -0.3229 46972TIP3 H150979 0.164 4.513 20.042 1.5334 -1.7710 -0.4565 46972TIP3 H250980 0.234 4.640 19.999 -0.0817 -0.4309 0.7272 46973TIP3 OH250981 7.893 1.759 0.371 0.0778 -0.3333 0.1821 46973TIP3 H150982 7.819 1.712 0.409 -0.3421 -0.7248 -1.0949 46973TIP3 H250983 7.970 1.718 0.411 -0.3509 0.5311 2.0495 46974TIP3 OH250984 5.878 8.316 21.523 -0.5202 0.3351 0.3894 46974TIP3 H150985 5.884 8.227 21.490 1.5355 0.3193 0.7269 46974TIP3 H250986 5.950 8.363 21.481 -1.4213 1.7861 0.3905 46975TIP3 OH250987 3.183 7.998 1.323 0.3143 0.1534 0.1429 46975TIP3 H150988 3.134 8.031 1.398 0.3433 -1.0811 0.7223 46975TIP3 H250989 3.267 8.042 1.327 0.7329 -0.7311 1.4937 46976TIP3 OH250990 5.939 1.181 20.687 -0.2889 0.1056 -0.0015 46976TIP3 H150991 5.904 1.147 20.605 -1.5354 1.9936 -0.3153 46976TIP3 H250992 5.960 1.103 20.739 -2.7023 -1.1513 -0.7513 46977TIP3 OH250993 1.152 8.280 21.784 -0.1483 0.2164 0.2958 46977TIP3 H150994 1.130 8.293 21.692 -1.6538 0.2880 0.6388 46977TIP3 H250995 1.151 8.368 21.821 -0.4854 0.1009 0.5661 46978TIP3 OH250996 4.789 5.128 20.782 -0.7249 0.7366 -0.6845 46978TIP3 H150997 4.801 5.106 20.690 -0.0835 -1.1333 -0.2147 46978TIP3 H250998 4.877 5.151 20.812 0.5524 -4.5326 0.7417 46979TIP3 OH250999 9.534 8.041 20.171 0.0822 0.6035 -0.6585 46979TIP3 H151000 9.478 8.024 20.247 -0.9030 -0.1038 -1.5026 46979TIP3 H251001 9.533 8.137 20.162 -0.2156 0.6614 -0.0863 46980TIP3 OH251002 9.438 2.113 21.358 0.1656 -0.0652 -0.3117 46980TIP3 H151003 9.449 2.122 21.453 -2.7905 -2.5670 0.4546 46980TIP3 H251004 9.432 2.019 21.343 -0.8141 0.3031 -2.7904 46981TIP3 OH251005 9.608 8.827 20.731 -0.0997 -0.1782 0.2773 46981TIP3 H151006 9.674 8.847 20.664 0.2746 -0.5117 0.5432 46981TIP3 H251007 9.573 8.913 20.756 -1.7579 -0.1686 -1.8484 46982TIP3 OH251008 2.684 6.489 20.308 -0.0261 -0.1313 0.0796 46982TIP3 H151009 2.649 6.490 20.398 1.0972 -0.5410 0.5409 46982TIP3 H251010 2.681 6.581 20.280 0.0058 0.0629 0.6969 46983TIP3 OH251011 1.986 8.966 22.355 -0.0953 -0.2159 -0.2516 46983TIP3 H151012 2.041 9.006 22.287 0.7527 2.3422 1.7351 46983TIP3 H251013 1.909 9.023 22.360 -0.8151 -1.1865 -0.0087 46984TIP3 OH251014 7.780 11.238 3.711 0.3609 0.2187 -0.8216 46984TIP3 H151015 7.800 11.148 3.740 0.9834 0.9266 1.1620 46984TIP3 H251016 7.702 11.262 3.762 -2.1326 -0.3944 -4.0536 46985TIP3 OH251017 2.747 6.220 22.327 0.0006 0.3510 0.1189 46985TIP3 H151018 2.760 6.155 22.395 -1.3800 -0.4398 -0.3318 46985TIP3 H251019 2.798 6.188 22.253 -1.6244 -0.9174 -0.5107 46986TIP3 OH251020 0.378 7.089 19.836 0.2342 -0.1888 0.0970 46986TIP3 H151021 0.467 7.078 19.869 -0.3288 -0.2554 1.7084 46986TIP3 H251022 0.378 7.047 19.750 1.7783 -0.0694 0.0216 46987TIP3 OH251023 1.881 0.375 20.183 -0.2878 0.1035 -0.4481 46987TIP3 H151024 1.840 0.416 20.107 0.1088 0.1500 -0.6433 46987TIP3 H251025 1.974 0.399 20.175 0.3526 -2.4200 -1.6621 46988TIP3 OH251026 0.043 6.838 3.006 -0.3275 -0.4506 -0.4607 46988TIP3 H151027 0.019 6.914 3.058 -0.7901 -0.6456 -0.3782 46988TIP3 H251028 0.083 6.777 3.069 1.1243 0.1840 -0.7379 46989TIP3 OH251029 10.160 10.424 1.417 0.1045 -0.5174 0.2419 46989TIP3 H151030 10.207 10.484 1.474 0.1702 0.9729 -1.2992 46989TIP3 H251031 10.187 10.337 1.445 1.3036 0.2125 1.4454 46990TIP3 OH251032 5.295 9.902 2.196 0.6233 -0.0207 -0.5643 46990TIP3 H151033 5.370 9.939 2.148 1.4432 -0.8284 0.0672 46990TIP3 H251034 5.219 9.940 2.153 1.3903 0.8448 -1.2117 46991TIP3 OH251035 10.008 0.571 1.274 0.1954 -0.0701 -0.1223 46991TIP3 H151036 10.014 0.485 1.316 -0.5402 0.3897 0.9696 46991TIP3 H251037 10.080 0.572 1.211 0.6141 -1.2349 0.3103 46992TIP3 OH251038 9.055 3.158 21.949 -0.5596 -0.1115 0.6420 46992TIP3 H151039 9.103 3.081 21.978 -0.6383 -0.0974 0.8138 46992TIP3 H251040 9.118 3.230 21.957 0.2408 -0.4818 -1.6342 46993TIP3 OH251041 1.573 6.125 20.917 0.0497 0.1532 0.1243 46993TIP3 H151042 1.517 6.050 20.939 1.2450 -0.1896 2.3288 46993TIP3 H251043 1.643 6.122 20.982 1.1712 2.1183 -0.8991 46994TIP3 OH251044 10.823 2.655 19.746 -0.6392 0.4604 -0.3644 46994TIP3 H151045 10.904 2.605 19.755 -2.2237 -1.9283 2.1280 46994TIP3 H251046 10.852 2.740 19.712 2.8834 -0.2891 0.2910 46995TIP3 OH251047 9.992 5.599 3.165 -0.1361 0.2398 0.0280 46995TIP3 H151048 10.075 5.614 3.210 0.1825 -0.2907 -0.3720 46995TIP3 H251049 10.010 5.620 3.073 -0.7385 1.1705 0.1024 46996TIP3 OH251050 7.817 11.025 1.173 -0.1758 0.3398 0.2983 46996TIP3 H151051 7.793 11.016 1.265 -1.0781 2.4168 0.3184 46996TIP3 H251052 7.746 10.982 1.126 -1.6156 2.3795 0.5094 46997TIP3 OH251053 8.909 3.071 0.712 0.0878 0.2012 0.4707 46997TIP3 H151054 8.946 2.988 0.741 -0.6230 -0.5012 -0.5718 46997TIP3 H251055 8.877 3.112 0.792 0.5103 -0.4855 1.0054 46998TIP3 OH251056 7.547 8.548 0.837 -0.1428 0.4133 0.4860 46998TIP3 H151057 7.533 8.627 0.889 0.3488 -0.9639 2.8805 46998TIP3 H251058 7.478 8.488 0.865 0.1656 -0.3986 -0.4345 46999TIP3 OH251059 6.524 5.069 0.085 -0.0460 0.3072 -0.2574 46999TIP3 H151060 6.503 5.141 0.144 -1.1031 -0.6611 0.5868 46999TIP3 H251061 6.618 5.079 0.068 0.6221 -0.1161 2.6405 47000TIP3 OH251062 2.476 1.177 20.991 0.2089 -0.2118 0.1184 47000TIP3 H151063 2.424 1.122 21.050 0.5998 -0.8832 -0.1528 47000TIP3 H251064 2.411 1.220 20.935 -0.3062 1.6125 1.9530 47001TIP3 OH251065 8.853 3.225 0.931 0.0711 -0.0246 0.4178 47001TIP3 H151066 8.881 3.187 1.014 -1.0565 0.6482 1.1344 47001TIP3 H251067 8.813 3.309 0.956 -3.0534 -1.1376 -0.4293 47002TIP3 OH251068 7.257 10.165 20.793 0.2338 0.4511 -0.6624 47002TIP3 H151069 7.299 10.080 20.782 -0.6925 0.0819 -1.4226 47002TIP3 H251070 7.295 10.219 20.723 -0.4933 0.1337 -1.3134 47003TIP3 OH251071 9.441 10.784 2.991 0.1247 0.5017 0.0646 47003TIP3 H151072 9.447 10.757 2.899 -1.7581 0.7024 -0.1552 47003TIP3 H251073 9.423 10.878 2.987 1.3002 0.7703 0.6950 47004TIP3 OH251074 4.327 0.172 2.354 -0.4024 -0.8344 -1.0854 47004TIP3 H151075 4.422 0.158 2.353 -0.3237 -0.3339 -2.0430 47004TIP3 H251076 4.300 0.155 2.264 -1.5843 -3.2091 -0.3693 47005TIP3 OH251077 3.911 1.974 1.886 0.2471 0.4241 -0.1029 47005TIP3 H151078 3.897 2.037 1.814 0.0723 2.0923 1.3320 47005TIP3 H251079 3.834 1.917 1.882 -1.1245 2.1430 0.3411 47006TIP3 OH251080 10.328 3.878 2.940 0.3158 0.5474 0.1593 47006TIP3 H151081 10.402 3.888 2.881 -0.2456 0.6969 -0.5318 47006TIP3 H251082 10.264 3.826 2.890 0.7152 -1.2806 1.4419 47007TIP3 OH251083 10.200 8.810 18.818 -0.4724 0.1040 0.0002 47007TIP3 H151084 10.280 8.759 18.805 -0.3479 -0.0323 1.2387 47007TIP3 H251085 10.193 8.862 18.738 1.6199 1.1572 0.4213 47008TIP3 OH251086 9.240 9.517 19.212 -0.0221 -0.2980 -0.5829 47008TIP3 H151087 9.233 9.465 19.132 -1.1187 -0.5255 -0.3618 47008TIP3 H251088 9.303 9.585 19.191 -0.0965 -0.5117 -1.5515 47009TIP3 OH251089 1.251 0.742 19.573 -0.3729 -0.0777 -0.7087 47009TIP3 H151090 1.301 0.722 19.652 -0.5451 -0.9554 -0.8157 47009TIP3 H251091 1.279 0.677 19.509 1.0362 1.6516 -1.9475 47010TIP3 OH251092 7.152 4.694 0.556 0.4916 -0.1072 -0.2650 47010TIP3 H151093 7.232 4.740 0.581 -0.0059 -0.2948 1.9165 47010TIP3 H251094 7.081 4.745 0.597 -0.2141 -1.7258 0.6148 47011TIP3 OH251095 7.480 8.332 0.303 -0.0110 0.2681 0.1959 47011TIP3 H151096 7.439 8.276 0.369 1.0066 0.9257 1.4204 47011TIP3 H251097 7.572 8.338 0.329 0.3693 0.7482 -1.1489 47012TIP3 OH251098 1.345 9.924 21.357 -0.2436 -0.5106 -0.3375 47012TIP3 H151099 1.301 9.997 21.314 1.0499 -0.3994 -1.5407 47012TIP3 H251100 1.330 9.850 21.299 -1.0685 -1.0918 0.5960 47013TIP3 OH251101 6.364 4.583 3.471 0.0158 0.7328 0.1892 47013TIP3 H151102 6.419 4.505 3.466 -1.7021 -0.7302 2.3137 47013TIP3 H251103 6.421 4.654 3.441 2.0071 -1.1352 -0.7278 47014TIP3 OH251104 3.187 4.891 1.602 0.4272 -0.3339 0.1687 47014TIP3 H151105 3.101 4.852 1.618 0.4655 -0.7163 -0.5050 47014TIP3 H251106 3.243 4.817 1.579 0.4833 0.1045 -1.1917 47015TIP3 OH251107 8.859 10.284 21.975 -0.8078 0.1028 -0.1950 47015TIP3 H151108 8.940 10.293 21.924 -0.1260 -1.6680 0.5098 47015TIP3 H251109 8.875 10.334 22.055 -0.6729 0.2965 -0.3415 47016TIP3 OH251110 2.724 1.388 21.288 -0.1153 0.5939 -0.0604 47016TIP3 H151111 2.632 1.407 21.273 -0.3970 -0.8432 -0.2283 47016TIP3 H251112 2.761 1.376 21.201 0.2375 1.1508 0.0049 47017TIP3 OH251113 10.200 10.036 2.694 0.1126 0.6182 -0.6316 47017TIP3 H151114 10.195 9.951 2.649 2.1922 0.0503 0.1104 47017TIP3 H251115 10.263 10.022 2.764 -0.1840 2.5600 0.0688 47018TIP3 OH251116 5.224 0.675 19.500 0.0458 0.1801 -0.4481 47018TIP3 H151117 5.315 0.705 19.490 0.0103 0.6565 0.5622 47018TIP3 H251118 5.231 0.580 19.499 0.4770 0.2067 -0.9898 47019TIP3 OH251119 3.716 2.850 1.164 -0.0738 0.1299 0.4507 47019TIP3 H151120 3.752 2.775 1.212 0.2090 1.0337 1.6831 47019TIP3 H251121 3.753 2.927 1.208 -2.3389 1.0746 0.8046 47020TIP3 OH251122 7.793 9.992 22.293 -0.4249 -0.0129 -0.0640 47020TIP3 H151123 7.864 9.959 22.239 -0.0250 0.6632 0.0356 47020TIP3 H251124 7.818 9.971 22.382 -0.3976 0.1437 -0.0360 47021TIP3 OH251125 0.784 0.261 20.766 0.3755 0.0352 0.0373 47021TIP3 H151126 0.756 0.321 20.698 2.0674 0.2444 -0.5166 47021TIP3 H251127 0.809 0.317 20.840 0.6687 -0.0530 0.0093 47022TIP3 OH251128 6.492 11.518 2.424 0.6325 -0.3998 0.3745 47022TIP3 H151129 6.485 11.490 2.332 -0.8746 -0.9517 0.6188 47022TIP3 H251130 6.404 11.550 2.446 1.0607 0.0357 1.5352 47023TIP3 OH251131 4.052 9.832 22.430 0.6027 0.6106 0.1105 47023TIP3 H151132 4.025 9.914 22.470 2.3127 1.0117 0.5128 47023TIP3 H251133 4.053 9.769 22.502 -0.8753 0.1564 -0.2273 47024TIP3 OH251134 10.342 0.456 18.724 -0.7522 -0.3576 0.0928 47024TIP3 H151135 10.314 0.364 18.723 -1.1414 -0.2369 0.0846 47024TIP3 H251136 10.284 0.500 18.662 -0.9397 0.0094 0.5284 47025TIP3 OH251137 0.255 1.548 22.376 -0.0643 0.2846 -0.3280 47025TIP3 H151138 0.167 1.512 22.390 -0.1016 0.9481 1.3428 47025TIP3 H251139 0.267 1.545 22.281 -1.0439 -1.7819 -0.4479 47026TIP3 OH251140 10.498 8.001 1.383 0.5350 -0.1294 -0.0108 47026TIP3 H151141 10.495 8.092 1.351 0.6841 -0.0659 0.1540 47026TIP3 H251142 10.557 8.005 1.458 1.1563 -0.5054 -0.4724 47027TIP3 OH251143 4.517 5.045 19.585 -0.0824 -0.3267 0.4965 47027TIP3 H151144 4.523 4.949 19.592 -3.2949 -0.5668 1.9418 47027TIP3 H251145 4.530 5.062 19.492 -0.0119 -2.2380 0.0995 47028TIP3 OH251146 7.531 5.275 0.787 -0.0892 -0.2378 0.0525 47028TIP3 H151147 7.443 5.297 0.816 -0.9459 -1.0308 -1.7260 47028TIP3 H251148 7.527 5.181 0.768 0.9320 -0.1481 -0.7133 47029TIP3 OH251149 3.784 1.595 2.127 -0.3287 -0.3922 -0.2124 47029TIP3 H151150 3.700 1.633 2.102 -1.0846 -1.6621 0.3030 47029TIP3 H251151 3.848 1.638 2.070 -1.5434 -0.5978 -1.7997 47030TIP3 OH251152 7.627 4.999 4.185 0.0769 0.6185 0.5178 47030TIP3 H151153 7.633 4.923 4.127 -0.6304 1.7776 -1.1519 47030TIP3 H251154 7.544 4.987 4.231 -0.3336 0.6439 -0.1901 47031TIP3 OH251155 7.855 6.658 1.969 0.0461 0.2689 0.3728 47031TIP3 H151156 7.836 6.749 1.988 0.4896 0.4307 0.0733 47031TIP3 H251157 7.800 6.637 1.893 -2.5906 -0.7130 2.4009 47032TIP3 OH251158 1.970 2.898 2.111 -0.1060 -0.3329 -0.7975 47032TIP3 H151159 1.993 2.880 2.020 0.8486 1.6307 -1.0067 47032TIP3 H251160 1.888 2.948 2.105 -1.6380 -2.6069 -0.3493 47033TIP3 OH251161 1.059 6.318 20.248 0.2725 0.1286 0.0735 47033TIP3 H151162 1.058 6.371 20.327 -0.0804 0.2930 -0.0400 47033TIP3 H251163 1.112 6.368 20.186 -0.5692 0.6587 -0.2394 47034TIP3 OH251164 0.707 3.315 3.835 0.2396 0.4452 0.2861 47034TIP3 H151165 0.658 3.366 3.770 -1.0574 0.1931 1.0489 47034TIP3 H251166 0.797 3.314 3.801 -0.4800 -0.0569 -1.7432 47035TIP3 OH251167 3.939 8.052 3.323 0.3351 0.1623 -0.3186 47035TIP3 H151168 3.926 7.961 3.349 -0.0765 -0.2026 -1.7170 47035TIP3 H251169 4.033 8.059 3.306 0.8057 0.6860 2.1356 47036TIP3 OH251170 2.447 2.596 1.925 0.2286 -0.0916 0.2303 47036TIP3 H151171 2.487 2.512 1.904 -0.3005 -0.2949 0.0264 47036TIP3 H251172 2.482 2.657 1.860 1.4507 0.0930 1.0370 47037TIP3 OH251173 7.971 9.781 19.149 -0.2270 -0.2984 -0.0675 47037TIP3 H151174 7.894 9.810 19.100 0.8254 1.2801 -0.8907 47037TIP3 H251175 7.948 9.794 19.241 -0.8260 0.4503 -0.3155 47038TIP3 OH251176 1.456 11.409 1.433 -0.3890 0.5398 -0.0684 47038TIP3 H151177 1.457 11.390 1.339 1.2814 -0.1056 0.0461 47038TIP3 H251178 1.513 11.485 1.442 2.3944 -1.5038 0.7657 47039TIP3 OH251179 8.145 8.745 0.397 -0.2786 -0.4030 -0.0602 47039TIP3 H151180 8.140 8.830 0.353 0.4201 -0.5947 -0.5287 47039TIP3 H251181 8.059 8.705 0.381 -1.3023 0.9517 1.7398 47040TIP3 OH251182 2.663 4.670 19.810 0.0834 0.1839 -0.0765 47040TIP3 H151183 2.665 4.714 19.725 -1.9412 -0.6193 -0.5976 47040TIP3 H251184 2.601 4.721 19.862 -2.7503 -2.1334 -0.8635 47041TIP3 OH251185 7.277 7.713 20.228 -0.3599 -0.2408 -0.2883 47041TIP3 H151186 7.328 7.760 20.293 0.5238 -2.0938 0.4245 47041TIP3 H251187 7.331 7.637 20.206 -3.0990 -2.7899 1.1343 47042TIP3 OH251188 10.869 1.041 3.570 -0.7110 -0.0351 0.2631 47042TIP3 H151189 10.827 1.124 3.552 -0.8177 -0.5749 -2.3616 47042TIP3 H251190 10.848 1.022 3.661 -1.8393 2.1177 0.5017 47043TIP3 OH251191 7.154 7.509 2.302 0.1116 -0.3811 0.1040 47043TIP3 H151192 7.166 7.439 2.366 -0.5572 0.2721 0.9795 47043TIP3 H251193 7.221 7.574 2.326 0.0784 -0.2856 -0.0636 47044TIP3 OH251194 6.933 5.442 19.232 0.1919 -0.0689 0.5289 47044TIP3 H151195 6.856 5.402 19.272 -1.0903 1.4388 -0.3409 47044TIP3 H251196 6.918 5.436 19.138 1.3259 -0.0715 0.3263 47045TIP3 OH251197 4.219 4.038 22.058 0.1028 0.6501 0.1079 47045TIP3 H151198 4.284 4.028 22.127 -1.2256 -1.6379 1.1385 47045TIP3 H251199 4.269 4.027 21.976 1.4581 1.9885 0.7190 47046TIP3 OH251200 9.499 6.641 19.925 0.2814 -0.0915 1.0290 47046TIP3 H151201 9.451 6.724 19.917 1.0498 0.3037 0.4573 47046TIP3 H251202 9.557 6.639 19.849 0.5624 -0.9713 1.2559 47047TIP3 OH251203 4.312 9.347 1.317 -0.0831 -0.2777 0.3560 47047TIP3 H151204 4.262 9.380 1.392 1.3202 0.5530 0.9643 47047TIP3 H251205 4.291 9.408 1.246 -0.1428 -0.0845 0.5358 47048TIP3 OH251206 9.158 9.831 1.375 -0.0517 0.1035 0.0768 47048TIP3 H151207 9.115 9.759 1.329 1.8583 -1.4363 0.5862 47048TIP3 H251208 9.150 9.906 1.316 -2.3076 -0.4119 -0.3496 47049TIP3 OH251209 5.310 7.422 3.645 0.3537 -0.4932 -0.4401 47049TIP3 H151210 5.354 7.374 3.716 -0.3641 -2.0506 -0.9961 47049TIP3 H251211 5.381 7.469 3.601 1.1349 -1.2211 0.0052 47050TIP3 OH251212 10.447 3.906 0.908 -0.1910 -0.4236 0.3047 47050TIP3 H151213 10.500 3.827 0.897 0.5453 -0.0385 0.9623 47050TIP3 H251214 10.401 3.916 0.825 0.5999 -0.8973 -0.2066 47051TIP3 OH251215 2.694 0.155 20.092 -0.2270 -0.1573 0.1524 47051TIP3 H151216 2.602 0.159 20.066 -0.2319 -0.3557 0.1343 47051TIP3 H251217 2.698 0.202 20.176 -0.1686 0.6971 -0.3167 47052TIP3 OH251218 10.091 10.562 2.979 0.2969 -0.1391 0.6363 47052TIP3 H151219 10.091 10.652 2.948 0.1533 -0.3345 0.0569 47052TIP3 H251220 10.175 10.527 2.951 -0.3254 -0.6799 -0.6377 47053TIP3 OH251221 9.122 4.658 21.367 0.3755 -0.2503 0.2220 47053TIP3 H151222 9.210 4.684 21.397 1.0862 -1.8062 -0.4075 47053TIP3 H251223 9.069 4.738 21.377 2.1394 1.0883 -0.4946 47054TIP3 OH251224 1.545 4.245 3.070 -0.0169 -0.1439 0.2190 47054TIP3 H151225 1.560 4.152 3.083 0.9801 0.2421 2.1014 47054TIP3 H251226 1.451 4.257 3.082 -0.4429 -1.1193 -1.7632 47055TIP3 OH251227 9.881 3.724 19.082 -0.8083 0.0289 -0.6586 47055TIP3 H151228 9.843 3.649 19.035 -0.5259 -1.2824 1.0932 47055TIP3 H251229 9.971 3.730 19.049 0.1682 -2.3763 1.1987 47056TIP3 OH251230 4.465 0.321 21.836 0.0007 0.5486 -0.1581 47056TIP3 H151231 4.515 0.329 21.917 -0.9319 -1.4521 0.6957 47056TIP3 H251232 4.515 0.261 21.782 0.2289 1.2730 -0.7730 47057TIP3 OH251233 5.153 3.471 19.777 0.2083 0.2963 0.0449 47057TIP3 H151234 5.068 3.489 19.819 -0.6153 -1.6627 -0.6470 47057TIP3 H251235 5.218 3.508 19.837 -1.1216 2.6685 0.1545 47058TIP3 OH251236 2.150 2.275 0.356 -0.1147 -0.1955 -0.3222 47058TIP3 H151237 2.118 2.234 0.276 -1.8201 1.0361 -0.3282 47058TIP3 H251238 2.243 2.291 0.339 -0.2380 -0.7816 -1.6884 47059TIP3 OH251239 5.325 0.176 20.241 0.1887 -0.2896 0.5170 47059TIP3 H151240 5.410 0.198 20.203 0.3170 -0.5933 0.6192 47059TIP3 H251241 5.342 0.172 20.336 -0.2883 1.1688 0.6845 47060TIP3 OH251242 7.271 5.574 2.805 -0.4638 0.2063 -0.0612 47060TIP3 H151243 7.358 5.537 2.787 -1.4503 -2.8618 0.9131 47060TIP3 H251244 7.288 5.665 2.828 2.4217 -0.1304 -0.5126 47061TIP3 OH251245 5.661 10.333 2.007 -0.2387 -0.1900 0.0659 47061TIP3 H151246 5.659 10.410 2.064 1.7847 0.5680 -0.7923 47061TIP3 H251247 5.692 10.262 2.063 2.2495 0.6589 -0.0859 47062TIP3 OH251248 7.981 3.209 3.457 -0.0221 -0.0739 0.1203 47062TIP3 H151249 7.978 3.135 3.518 0.2319 0.7213 1.1184 47062TIP3 H251250 7.901 3.259 3.476 -1.0123 -0.8867 -1.6239 47063TIP3 OH251251 1.089 3.305 19.329 -0.2536 0.0862 -0.3955 47063TIP3 H151252 1.024 3.288 19.397 -0.2193 -0.9365 -0.5887 47063TIP3 H251253 1.155 3.236 19.341 0.0701 0.2671 -1.0624 47064TIP3 OH251254 4.909 0.524 1.724 -0.6852 0.0351 -0.0774 47064TIP3 H151255 4.906 0.620 1.730 1.6653 0.1854 -0.5414 47064TIP3 H251256 4.862 0.504 1.643 -0.3163 0.8848 -0.5153 47065TIP3 OH251257 11.563 5.326 21.076 0.1149 0.2389 -0.4761 47065TIP3 H151258 11.470 5.301 21.078 -0.5325 2.2857 -2.3844 47065TIP3 H251259 11.563 5.420 21.064 2.4961 0.8636 2.8842 47066TIP3 OH251260 1.879 6.531 1.380 0.1234 -0.3525 -0.4642 47066TIP3 H151261 1.966 6.518 1.420 0.1881 -1.7329 -1.0030 47066TIP3 H251262 1.896 6.532 1.286 -0.3828 -0.0093 -0.5557 47067TIP3 OH251263 8.316 7.932 3.982 0.2612 -0.4288 -0.2839 47067TIP3 H151264 8.403 7.943 4.020 0.0341 1.1207 -0.1566 47067TIP3 H251265 8.330 7.933 3.888 0.1507 2.5417 -0.3391 47068TIP3 OH251266 9.974 11.141 21.459 0.0765 0.0476 0.2602 47068TIP3 H151267 9.928 11.211 21.414 -1.7354 -1.3048 -0.1020 47068TIP3 H251268 10.060 11.137 21.416 -1.6003 -1.3036 -3.3290 47069TIP3 OH251269 6.854 3.019 1.910 0.0961 -0.2140 0.0257 47069TIP3 H151270 6.765 3.032 1.876 0.4208 -0.4676 -0.9373 47069TIP3 H251271 6.868 3.093 1.969 -0.8106 -0.2518 0.3026 47070TIP3 OH251272 3.115 1.407 2.890 -0.4923 0.3492 0.4268 47070TIP3 H151273 3.029 1.443 2.867 -0.9630 -0.6529 0.5776 47070TIP3 H251274 3.163 1.405 2.808 -0.9415 0.0566 0.1668 47071TIP3 OH251275 7.312 7.354 20.324 -0.5148 0.5788 0.9022 47071TIP3 H151276 7.376 7.321 20.261 0.4309 1.0739 1.5558 47071TIP3 H251277 7.262 7.419 20.276 -1.3670 -0.6814 0.0357 47072TIP3 OH251278 1.687 1.685 22.414 0.0931 0.0954 0.1270 47072TIP3 H151279 1.688 1.770 22.458 0.9534 0.2752 -0.2259 47072TIP3 H251280 1.610 1.641 22.450 -1.6422 1.8161 -1.2475 47073TIP3 OH251281 0.449 10.051 0.752 -0.2025 0.0770 -1.2788 47073TIP3 H151282 0.536 10.028 0.783 -0.4892 -0.6302 -0.9644 47073TIP3 H251283 0.414 10.110 0.819 0.0403 0.3862 -1.4204 47074TIP3 OH251284 10.336 5.499 19.148 -0.4679 -0.5793 -0.3251 47074TIP3 H151285 10.370 5.582 19.180 -1.8829 -0.0596 -0.1068 47074TIP3 H251286 10.391 5.477 19.073 0.3681 0.1846 0.0546 47075TIP3 OH251287 4.192 1.342 18.515 0.5201 -0.3521 0.3566 47075TIP3 H151288 4.124 1.325 18.450 0.9881 -0.0643 -0.2084 47075TIP3 H251289 4.149 1.325 18.599 -0.0254 -0.9349 -0.0324 47076TIP3 OH251290 1.082 1.078 21.314 -0.2831 0.0967 0.4514 47076TIP3 H151291 1.093 1.164 21.272 0.8746 0.4936 1.5023 47076TIP3 H251292 1.139 1.020 21.263 -0.3912 0.1473 0.2712 47077TIP3 OH251293 0.625 11.407 2.157 -0.0898 -0.3566 -0.3069 47077TIP3 H151294 0.552 11.404 2.219 0.4207 2.4025 0.5424 47077TIP3 H251295 0.589 11.366 2.078 -2.4415 0.5133 0.2063 47078TIP3 OH251296 1.498 8.892 21.307 -0.3158 0.4842 0.6097 47078TIP3 H151297 1.410 8.906 21.341 0.3656 0.5642 2.4214 47078TIP3 H251298 1.494 8.808 21.262 -0.6721 -0.9595 3.1501 47079TIP3 OH251299 8.102 1.125 19.645 0.1319 0.3394 -1.0669 47079TIP3 H151300 8.128 1.134 19.736 1.9510 0.3162 -1.5559 47079TIP3 H251301 8.100 1.030 19.630 1.3389 0.3638 -1.4445 47080TIP3 OH251302 8.241 1.274 1.248 0.2688 -0.1492 0.0889 47080TIP3 H151303 8.286 1.282 1.164 0.7185 -0.9274 0.2471 47080TIP3 H251304 8.272 1.190 1.284 0.3477 0.3334 1.1835 47081TIP3 OH251305 5.359 6.926 19.480 0.1375 -0.0096 0.2532 47081TIP3 H151306 5.411 6.878 19.544 0.3249 -0.1821 -0.0234 47081TIP3 H251307 5.288 6.866 19.457 -1.0036 0.7504 1.6568 47082TIP3 OH251308 6.031 10.517 22.433 0.0497 0.0008 0.0876 47082TIP3 H151309 6.017 10.423 22.419 -0.4569 0.2893 -1.5793 47082TIP3 H251310 6.126 10.526 22.441 0.0041 -0.8960 2.5911 47083TIP3 OH251311 5.992 4.442 22.225 0.0482 -0.1197 0.2218 47083TIP3 H151312 5.939 4.421 22.302 0.0819 -2.0207 -0.2064 47083TIP3 H251313 6.046 4.516 22.252 -0.4552 -0.2849 1.7807 47084TIP3 OH251314 7.315 3.396 19.529 0.1048 0.0716 -0.2684 47084TIP3 H151315 7.256 3.470 19.541 -0.8449 -0.5470 -0.9419 47084TIP3 H251316 7.281 3.328 19.586 1.4805 0.4055 1.0050 47085TIP3 OH251317 6.736 9.288 2.548 -0.3067 -0.2441 -0.2984 47085TIP3 H151318 6.711 9.248 2.632 2.6444 -1.3930 0.1861 47085TIP3 H251319 6.665 9.266 2.488 -0.9081 -2.3912 1.0947 47086TIP3 OH251320 3.835 5.949 2.791 0.3609 0.1268 -0.0630 47086TIP3 H151321 3.833 6.045 2.792 0.4280 0.2147 -2.2419 47086TIP3 H251322 3.761 5.923 2.846 0.5649 1.4078 0.8700 47087TIP3 OH251323 0.248 4.864 0.650 -0.4580 0.1864 0.0140 47087TIP3 H151324 0.288 4.777 0.652 0.1777 0.4771 0.3577 47087TIP3 H251325 0.288 4.911 0.723 2.1737 2.0562 -2.3963 47088TIP3 OH251326 9.896 9.161 3.084 0.1738 -0.1895 0.7331 47088TIP3 H151327 9.852 9.077 3.093 0.9650 -1.0231 -1.9537 47088TIP3 H251328 9.983 9.147 3.122 0.6466 -0.9795 -0.5473 47089TIP3 OH251329 1.310 2.277 20.423 0.1351 -0.0817 0.4925 47089TIP3 H151330 1.264 2.354 20.391 -1.0908 -1.7411 -2.0462 47089TIP3 H251331 1.270 2.258 20.508 -0.3026 1.3750 0.6379 47090TIP3 OH251332 1.834 1.199 1.365 0.0675 0.7274 0.5259 47090TIP3 H151333 1.899 1.239 1.423 0.0536 -0.0319 1.0729 47090TIP3 H251334 1.878 1.194 1.280 1.2887 -1.1195 1.2173 47091TIP3 OH251335 10.555 11.216 19.498 0.0232 0.3586 -0.5418 47091TIP3 H151336 10.522 11.190 19.584 -0.4916 -0.5529 -0.9968 47091TIP3 H251337 10.648 11.195 19.501 0.3624 1.8379 0.3330 47092TIP3 OH251338 9.062 5.773 0.088 -0.0750 -0.1435 -0.1120 47092TIP3 H151339 8.969 5.777 0.107 -0.1186 0.4961 -0.4050 47092TIP3 H251340 9.066 5.762 -0.007 0.1383 -2.5436 0.1253 47093TIP3 OH251341 0.727 5.242 19.481 -0.1542 0.2268 -0.2063 47093TIP3 H151342 0.742 5.147 19.484 0.2035 0.2988 2.0182 47093TIP3 H251343 0.635 5.251 19.459 -0.1508 -0.6109 -0.6347 47094TIP3 OH251344 9.177 3.468 3.408 0.6294 0.2923 -0.4497 47094TIP3 H151345 9.116 3.501 3.341 1.4047 0.7915 -0.9231 47094TIP3 H251346 9.262 3.466 3.364 0.9574 -0.4147 0.2035 47095TIP3 OH251347 5.952 4.404 18.707 -0.3313 0.1844 0.2671 47095TIP3 H151348 5.976 4.319 18.744 -2.0359 -0.1141 0.7621 47095TIP3 H251349 5.960 4.465 18.781 1.2467 0.5574 -0.1733 47096TIP3 OH251350 5.192 6.824 0.795 0.2258 -0.3125 0.2041 47096TIP3 H151351 5.284 6.841 0.776 0.5438 0.7710 2.3809 47096TIP3 H251352 5.151 6.911 0.796 -0.4816 -0.6384 0.7158 47097TIP3 OH251353 3.366 7.033 22.017 -0.5490 0.2104 -0.0898 47097TIP3 H151354 3.421 6.955 22.025 1.5725 1.7835 2.5687 47097TIP3 H251355 3.283 7.009 22.058 0.3235 -0.5269 1.3513 47098TIP3 OH251356 3.531 1.134 2.625 -0.2621 -0.2435 -0.1033 47098TIP3 H151357 3.567 1.214 2.588 0.5303 0.0032 1.1580 47098TIP3 H251358 3.607 1.080 2.646 -0.7787 -1.2918 -0.8241 47099TIP3 OH251359 8.280 2.527 0.369 0.2629 -0.2387 -0.0917 47099TIP3 H151360 8.269 2.434 0.390 0.2201 0.0479 1.1755 47099TIP3 H251361 8.353 2.556 0.424 -0.2689 0.6834 0.1449 47100TIP3 OH251362 6.653 7.189 1.240 -0.0428 -0.8481 0.0905 47100TIP3 H151363 6.643 7.233 1.155 -0.5233 -2.3119 -0.6531 47100TIP3 H251364 6.577 7.131 1.246 -1.3518 0.9417 2.6682 47101TIP3 OH251365 0.621 3.478 3.601 -0.0091 -0.2790 0.0891 47101TIP3 H151366 0.646 3.537 3.530 -0.6226 -0.2890 -0.1440 47101TIP3 H251367 0.526 3.491 3.611 -0.5646 -2.6734 -1.3356 47102TIP3 OH251368 8.729 3.558 22.167 0.2597 -0.1345 -0.5923 47102TIP3 H151369 8.782 3.603 22.102 -1.8809 1.5572 -1.2775 47102TIP3 H251370 8.645 3.542 22.123 -1.5611 1.7725 1.9127 47103TIP3 OH251371 0.466 5.617 3.249 -0.1205 -0.3353 -0.2704 47103TIP3 H151372 0.491 5.625 3.157 1.4554 0.9283 0.2221 47103TIP3 H251373 0.388 5.561 3.248 -0.0550 -0.4640 -2.3442 47104TIP3 OH251374 7.288 10.375 21.706 -0.4130 -0.0878 -0.6625 47104TIP3 H151375 7.241 10.352 21.786 0.9322 -1.1078 -0.1204 47104TIP3 H251376 7.307 10.291 21.665 0.8188 0.2943 -0.9124 47105TIP3 OH251377 8.511 9.212 0.898 0.1254 0.4327 -0.0589 47105TIP3 H151378 8.593 9.202 0.851 -0.6827 1.5196 -1.8137 47105TIP3 H251379 8.445 9.177 0.838 -0.5993 -2.0094 1.9921 47106TIP3 OH251380 4.466 7.428 1.046 0.3181 0.4183 -0.2453 47106TIP3 H151381 4.450 7.336 1.067 -0.1444 0.3647 -0.8114 47106TIP3 H251382 4.469 7.431 0.951 2.0391 0.7263 -0.1994 47107TIP3 OH251383 0.910 9.761 2.217 0.5858 0.5148 -0.4522 47107TIP3 H151384 0.960 9.699 2.165 -0.2510 -0.5716 0.0105 47107TIP3 H251385 0.925 9.846 2.174 2.7391 0.2340 -0.3567 47108TIP3 OH251386 8.659 11.500 1.450 0.6182 0.0911 0.1394 47108TIP3 H151387 8.589 11.470 1.509 -0.7708 3.2222 0.3187 47108TIP3 H251388 8.632 11.468 1.364 -0.2402 -0.0619 0.4472 47109TIP3 OH251389 0.833 4.415 2.597 0.1593 0.2708 0.1841 47109TIP3 H151390 0.903 4.459 2.550 0.0760 1.0210 0.7534 47109TIP3 H251391 0.870 4.393 2.682 -0.8056 2.3113 1.2006 47110TIP3 OH251392 3.615 8.358 3.808 0.0136 -0.6644 -0.1348 47110TIP3 H151393 3.557 8.296 3.853 -0.2714 0.0544 0.5192 47110TIP3 H251394 3.618 8.433 3.866 1.0407 -0.4030 -0.5152 47111TIP3 OH251395 8.513 2.889 20.960 -0.1150 -0.4860 0.5572 47111TIP3 H151396 8.454 2.945 21.011 0.2908 0.3055 0.1777 47111TIP3 H251397 8.546 2.825 21.023 -0.7236 -0.4153 0.9604 47112TIP3 OH251398 7.568 5.813 3.002 0.4151 0.0723 0.0949 47112TIP3 H151399 7.654 5.780 2.977 0.6242 -0.3465 1.3024 47112TIP3 H251400 7.585 5.874 3.073 -0.3062 -0.3661 0.6600 47113TIP3 OH251401 5.519 8.103 21.380 -0.2092 0.3251 -0.2370 47113TIP3 H151402 5.552 8.040 21.444 -0.8318 0.5274 0.3008 47113TIP3 H251403 5.435 8.067 21.352 -1.0601 1.3968 0.8324 47114TIP3 OH251404 9.894 6.084 2.136 0.1868 0.1819 0.4123 47114TIP3 H151405 9.953 6.044 2.072 -1.0398 -1.3137 0.1529 47114TIP3 H251406 9.817 6.109 2.086 -0.4613 -0.2666 1.1592 47115TIP3 OH251407 9.212 5.022 1.471 0.4504 -0.1231 0.6310 47115TIP3 H151408 9.245 4.991 1.387 -1.0960 -2.6787 0.8603 47115TIP3 H251409 9.197 5.116 1.457 -0.7899 -0.6398 -2.3488 47116TIP3 OH251410 3.996 10.832 19.809 -0.0546 -0.2603 0.7386 47116TIP3 H151411 4.091 10.820 19.807 -0.0718 -0.4678 -1.5725 47116TIP3 H251412 3.978 10.893 19.738 -1.6865 -0.4975 0.9112 47117TIP3 OH251413 0.400 2.341 20.074 -0.0035 0.6180 0.2065 47117TIP3 H151414 0.305 2.345 20.062 0.1202 0.0241 -1.1141 47117TIP3 H251415 0.412 2.347 20.169 -1.5240 -2.0706 0.6564 47118TIP3 OH251416 6.858 9.566 18.995 0.1056 0.1924 0.2054 47118TIP3 H151417 6.891 9.600 18.912 -1.1520 0.0018 -0.4024 47118TIP3 H251418 6.779 9.617 19.012 0.5651 0.5135 1.5104 47119TIP3 OH251419 10.066 2.482 19.813 -0.3006 0.0532 -0.4511 47119TIP3 H151420 9.999 2.460 19.877 -0.0425 -1.5793 -0.6734 47119TIP3 H251421 10.021 2.535 19.748 -1.0172 0.1771 0.1310 47120TIP3 OH251422 11.065 6.361 21.676 0.3588 0.2728 0.3450 47120TIP3 H151423 11.012 6.379 21.599 0.9664 1.2054 0.1264 47120TIP3 H251424 11.006 6.376 21.750 0.3223 1.3534 0.1082 47121TIP3 OH251425 4.515 9.792 21.328 -0.5083 -0.6843 0.1355 47121TIP3 H151426 4.459 9.788 21.406 -2.6970 1.0051 -1.2292 47121TIP3 H251427 4.461 9.754 21.258 -0.5160 2.0168 -1.4727 47122TIP3 OH251428 5.963 4.975 19.250 0.3857 -0.4966 0.2687 47122TIP3 H151429 5.935 5.018 19.332 0.1607 -1.1728 0.5492 47122TIP3 H251430 6.057 4.990 19.247 0.3685 -0.3069 0.5580 47123TIP3 OH251431 0.864 0.128 0.666 0.4160 -0.0948 0.4162 47123TIP3 H151432 0.946 0.079 0.672 0.4177 -0.1255 0.1725 47123TIP3 H251433 0.804 0.067 0.622 -0.3990 -0.9319 2.5636 47124TIP3 OH251434 1.878 4.433 19.101 -0.1529 0.4762 0.8037 47124TIP3 H151435 1.856 4.498 19.167 1.2999 1.3236 0.5025 47124TIP3 H251436 1.840 4.351 19.133 -1.7911 1.4079 1.3159 47125TIP3 OH251437 9.772 8.470 1.283 -0.1120 0.5754 0.1742 47125TIP3 H151438 9.856 8.429 1.307 -0.8149 -1.4524 -0.5716 47125TIP3 H251439 9.728 8.485 1.366 0.8596 1.3931 0.5597 47126TIP3 OH251440 2.915 9.521 1.486 0.8123 -0.1608 0.7450 47126TIP3 H151441 2.884 9.594 1.433 -0.6552 -1.1706 0.1646 47126TIP3 H251442 3.003 9.504 1.453 1.1633 1.2739 0.8462 47127TIP3 OH251443 1.760 9.967 1.756 0.0228 -0.1854 -0.2407 47127TIP3 H151444 1.779 9.885 1.709 -0.9325 -0.4402 -0.2023 47127TIP3 H251445 1.768 9.943 1.848 0.8928 0.0633 -0.2435 47128TIP3 OH251446 10.810 4.579 20.870 0.2645 0.0868 -0.3174 47128TIP3 H151447 10.847 4.498 20.905 0.8508 0.6337 0.3906 47128TIP3 H251448 10.760 4.553 20.794 -0.0162 -1.0049 0.2306 47129TIP3 OH251449 5.340 2.285 2.990 0.2940 0.4030 0.1076 47129TIP3 H151450 5.361 2.192 2.990 -0.5259 0.1413 2.6223 47129TIP3 H251451 5.415 2.327 2.948 1.6205 -1.2326 0.7159 47130TIP3 OH251452 6.642 10.390 0.628 0.4164 -0.5045 -0.5190 47130TIP3 H151453 6.709 10.343 0.578 1.9835 -1.4125 2.1961 47130TIP3 H251454 6.560 10.345 0.607 1.0657 -1.0915 -1.9022 47131TIP3 OH251455 0.419 9.435 20.549 0.3609 0.2651 -0.4101 47131TIP3 H151456 0.491 9.491 20.519 0.7882 -0.6994 -1.2612 47131TIP3 H251457 0.359 9.432 20.474 -0.6064 1.0905 0.3002 47132TIP3 OH251458 8.116 10.549 4.148 0.5397 -0.4252 0.3175 47132TIP3 H151459 8.151 10.497 4.075 0.1237 0.1075 -0.2727 47132TIP3 H251460 8.123 10.640 4.118 1.4163 -0.1159 1.4050 47133TIP3 OH251461 1.969 2.582 21.609 -0.3018 0.0053 -0.7672 47133TIP3 H151462 2.059 2.551 21.598 -0.6069 -0.3843 -2.5578 47133TIP3 H251463 1.926 2.513 21.659 0.0750 -0.4643 -1.0815 47134TIP3 OH251464 4.900 1.953 1.978 0.4995 -0.3225 -0.1848 47134TIP3 H151465 4.945 2.032 1.947 -0.6004 0.7895 0.8946 47134TIP3 H251466 4.966 1.885 1.976 1.1309 0.2629 -2.4890 47135TIP3 OH251467 6.672 9.563 22.288 -0.1476 0.1398 -0.6714 47135TIP3 H151468 6.693 9.592 22.377 -0.4180 -0.6459 -0.3442 47135TIP3 H251469 6.638 9.642 22.245 -0.8017 0.3380 0.1758 47136TIP3 OH251470 5.967 0.291 2.751 0.2591 -0.1317 -0.0602 47136TIP3 H151471 5.896 0.230 2.770 0.7489 -0.4852 0.6962 47136TIP3 H251472 5.927 0.359 2.698 -0.2532 -1.2000 -1.0909 47137TIP3 OH251473 1.945 3.390 2.026 -0.9860 0.2155 0.6327 47137TIP3 H151474 1.856 3.425 2.025 0.2192 3.6005 0.2257 47137TIP3 H251475 1.984 3.425 2.107 0.0178 -1.1496 0.7739 47138TIP3 OH251476 8.720 2.427 22.500 0.3649 0.1624 -0.5734 47138TIP3 H151477 8.644 2.370 22.489 0.4634 -0.2739 0.8730 47138TIP3 H251478 8.760 2.430 22.413 -0.1802 -1.1970 -0.8936 47139TIP3 OH251479 6.962 0.972 1.064 -0.0928 -0.0298 0.4283 47139TIP3 H151480 7.025 0.940 1.129 0.6395 -0.6561 -0.5600 47139TIP3 H251481 6.940 0.896 1.011 -1.4341 0.2659 0.5329 47140TIP3 OH251482 8.756 10.690 18.572 -0.3048 -0.4867 -0.7026 47140TIP3 H151483 8.815 10.752 18.614 0.1305 -1.6423 0.4877 47140TIP3 H251484 8.698 10.744 18.519 -0.7307 1.0668 1.2144 47141TIP3 OH251485 9.564 1.824 10.166 -0.0023 0.2425 -0.4010 47141TIP3 H151486 9.554 1.915 10.195 -1.2336 -0.5403 1.8498 47141TIP3 H251487 9.642 1.793 10.212 -0.2176 -0.1422 -0.2902 47142TIP3 OH251488 4.829 8.410 21.074 0.3524 -0.1568 0.3263 47142TIP3 H151489 4.754 8.449 21.028 1.1618 -0.3811 -1.2700 47142TIP3 H251490 4.862 8.480 21.130 -0.1906 0.3921 -0.0312 47143TIP3 OH251491 10.679 2.186 0.111 0.1012 0.2117 -0.2978 47143TIP3 H151492 10.610 2.149 0.165 1.1847 -1.3629 0.0796 47143TIP3 H251493 10.702 2.269 0.153 -0.1462 -0.2474 0.7502 47144TIP3 OH251494 6.667 8.576 0.298 0.2132 -0.1512 0.3774 47144TIP3 H151495 6.676 8.530 0.215 -2.1405 -0.3425 0.1575 47144TIP3 H251496 6.668 8.669 0.274 -1.4390 -0.2108 -0.0449 47145TIP3 OH251497 11.557 2.134 3.014 0.0359 -0.3082 -0.0043 47145TIP3 H151498 11.547 2.047 2.977 -0.3630 0.2334 -1.2466 47145TIP3 H251499 11.539 2.123 3.108 -0.4873 -1.4691 -0.2187 47146TIP3 OH251500 6.167 9.294 2.940 -0.8512 0.3696 0.5039 47146TIP3 H151501 6.176 9.204 2.971 0.6579 0.7001 1.1244 47146TIP3 H251502 6.155 9.346 3.020 -2.9259 0.6190 0.0761 47147TIP3 OH251503 7.858 0.799 14.165 -0.7026 -0.0533 0.1874 47147TIP3 H151504 7.900 0.720 14.131 0.0748 0.9009 -1.1656 47147TIP3 H251505 7.931 0.854 14.195 -1.1315 0.6937 -0.1091 47148TIP3 OH251506 10.468 4.662 21.368 0.5281 0.4924 -0.3588 47148TIP3 H151507 10.381 4.622 21.371 1.5174 -1.9258 3.1155 47148TIP3 H251508 10.515 4.613 21.301 0.0672 -0.3201 -0.0991 47149TIP3 OH251509 7.896 10.403 1.356 0.1251 -0.4179 -0.0725 47149TIP3 H151510 7.805 10.419 1.333 -0.2539 -0.7881 1.0998 47149TIP3 H251511 7.900 10.309 1.377 1.0878 -0.7166 -1.4340 47150TIP3 OH251512 4.877 2.325 2.684 0.6081 0.5698 0.9700 47150TIP3 H151513 4.892 2.413 2.651 -1.0383 0.1077 -1.3033 47150TIP3 H251514 4.805 2.334 2.746 0.3714 0.8310 0.6618 47151TIP3 OH251515 8.499 8.868 21.612 0.0597 -1.2354 -0.3913 47151TIP3 H151516 8.452 8.889 21.532 -0.2671 -1.6624 -0.3178 47151TIP3 H251517 8.590 8.859 21.585 0.5412 1.8132 -0.1760 47152TIP3 OH251518 7.322 2.137 21.184 0.5821 0.1447 -0.0426 47152TIP3 H151519 7.375 2.206 21.223 2.6777 0.1944 -2.6995 47152TIP3 H251520 7.266 2.183 21.121 -0.9398 -0.2055 0.9902 47153TIP3 OH251521 7.258 3.680 0.828 -0.7176 0.3262 0.0624 47153TIP3 H151522 7.315 3.674 0.905 -0.1108 -0.3646 -0.4230 47153TIP3 H251523 7.285 3.761 0.784 1.9343 -1.3281 -1.6823 47154TIP3 OH251524 7.945 10.182 0.664 0.2308 -0.7795 -0.0571 47154TIP3 H151525 7.857 10.171 0.626 -0.2701 -0.7312 1.0663 47154TIP3 H251526 7.934 10.161 0.756 1.0967 0.6808 0.4062 47155TIP3 OH251527 0.907 6.898 21.282 -0.3819 0.0665 -0.4710 47155TIP3 H151528 0.825 6.871 21.323 -1.5926 0.4707 -2.5042 47155TIP3 H251529 0.937 6.821 21.234 -0.1727 0.2521 -0.6468 47156TIP3 OH251530 2.194 8.578 19.736 0.5263 -1.0022 -0.1619 47156TIP3 H151531 2.195 8.553 19.829 0.8652 -0.6977 -0.0832 47156TIP3 H251532 2.110 8.545 19.704 0.2003 -0.6948 0.3667 47157TIP3 OH251533 3.613 5.888 11.882 -0.0645 0.0754 -0.4263 47157TIP3 H151534 3.621 5.937 11.800 1.5742 1.8736 0.7152 47157TIP3 H251535 3.675 5.816 11.873 -2.8317 -2.2732 -2.3111 47158TIP3 OH251536 5.545 5.645 21.465 0.0077 -0.0927 0.2418 47158TIP3 H151537 5.607 5.713 21.489 -0.2464 0.5642 -0.8765 47158TIP3 H251538 5.521 5.665 21.374 -2.3435 0.0687 0.8259 47159TIP3 OH251539 8.628 5.768 1.416 -0.5281 -0.4350 -0.4433 47159TIP3 H151540 8.697 5.819 1.458 -1.4703 0.3314 0.2064 47159TIP3 H251541 8.603 5.703 1.483 0.1731 -1.3152 -1.0093 47160TIP3 OH251542 6.440 9.999 19.756 -0.2295 -0.3684 0.5093 47160TIP3 H151543 6.397 10.054 19.822 -0.9936 0.4722 -0.6601 47160TIP3 H251544 6.370 9.973 19.696 0.4821 -0.9527 -0.0840 47161TIP3 OH251545 10.741 6.244 20.084 -0.2720 -0.3363 0.5573 47161TIP3 H151546 10.772 6.333 20.065 1.0046 -1.3375 -2.7701 47161TIP3 H251547 10.657 6.257 20.128 0.1610 2.4901 0.7913 47162TIP3 OH251548 7.944 1.995 0.492 -0.0880 -0.2307 0.2275 47162TIP3 H151549 7.929 1.904 0.466 -0.4623 0.1461 -0.9379 47162TIP3 H251550 7.871 2.016 0.551 -0.9924 -0.1600 -0.8936 47163TIP3 OH251551 10.140 10.979 20.970 -0.1219 -0.6254 0.2641 47163TIP3 H151552 10.182 11.005 21.052 0.6396 0.5664 -0.4825 47163TIP3 H251553 10.120 11.061 20.926 0.7628 -1.2467 -1.3837 47164TIP3 OH251554 0.635 3.812 2.232 -0.3620 0.2884 -0.6514 47164TIP3 H151555 0.555 3.774 2.268 -0.1649 -1.0689 -1.5661 47164TIP3 H251556 0.635 3.785 2.140 0.2213 1.8493 -1.1402 47165TIP3 OH251557 3.728 10.511 2.949 0.0533 0.5923 0.1349 47165TIP3 H151558 3.693 10.537 2.864 -1.5427 0.7376 0.8025 47165TIP3 H251559 3.774 10.429 2.932 -0.7823 0.2921 -0.7711 47166TIP3 OH251560 11.386 4.572 18.927 0.4462 -0.3285 -0.5330 47166TIP3 H151561 11.461 4.573 18.868 0.8251 -1.8263 -0.1188 47166TIP3 H251562 11.316 4.614 18.877 0.9308 -0.9842 -1.8037 47167TIP3 OH251563 0.542 1.994 2.397 0.3564 -0.4220 -0.7030 47167TIP3 H151564 0.559 1.973 2.489 1.1952 0.5917 -0.6064 47167TIP3 H251565 0.469 2.056 2.399 0.2319 -0.5648 -0.7457 47168TIP3 OH251566 11.021 2.457 19.869 0.0587 -0.0712 -0.1752 47168TIP3 H151567 11.024 2.440 19.774 0.7196 -1.0429 -0.0008 47168TIP3 H251568 10.981 2.378 19.905 0.2199 0.1044 0.3867 47169TIP3 OH251569 5.541 6.967 2.831 0.6312 -0.4128 -0.1001 47169TIP3 H151570 5.501 7.042 2.789 0.3538 -0.3347 0.2999 47169TIP3 H251571 5.567 6.910 2.759 -2.4178 -1.6480 -0.3634 47170TIP3 OH251572 2.733 5.902 2.206 0.0006 0.0143 0.1909 47170TIP3 H151573 2.720 5.956 2.284 -1.5637 -0.4178 0.2605 47170TIP3 H251574 2.799 5.949 2.155 -1.3114 2.0108 0.2346 47171TIP3 OH251575 8.395 4.148 0.843 0.0177 -0.1626 -0.0189 47171TIP3 H151576 8.301 4.148 0.861 -0.0090 -0.4756 -0.1651 47171TIP3 H251577 8.404 4.105 0.758 0.4338 -1.5902 0.7226 47172TIP3 OH251578 11.305 6.774 2.243 -0.1081 0.4985 0.2206 47172TIP3 H151579 11.382 6.802 2.292 0.7771 0.7266 -1.2261 47172TIP3 H251580 11.322 6.682 2.222 -1.1455 -0.0247 1.5155 47173TIP3 OH251581 7.164 7.963 2.451 0.4387 -0.6038 0.0192 47173TIP3 H151582 7.074 7.997 2.454 0.8478 0.5510 -0.2656 47173TIP3 H251583 7.216 8.029 2.497 1.6684 0.5183 -2.7864 47174TIP3 OH251584 3.422 7.822 18.846 0.0445 0.3210 -0.5277 47174TIP3 H151585 3.338 7.818 18.800 -0.0077 1.1767 -0.5315 47174TIP3 H251586 3.410 7.894 18.908 1.1237 1.1292 -1.2346 47175TIP3 OH251587 6.268 8.711 20.664 -1.2108 -0.2098 0.4201 47175TIP3 H151588 6.254 8.798 20.701 0.4883 -0.5325 1.9565 47175TIP3 H251589 6.252 8.723 20.570 0.7090 2.2291 0.2778 47176TIP3 OH251590 11.222 9.983 22.343 -0.5320 0.5007 -0.0421 47176TIP3 H151591 11.143 9.947 22.384 -2.0488 2.7780 -0.7471 47176TIP3 H251592 11.200 10.074 22.325 2.0857 1.0612 -0.8307 47177TIP3 OH251593 11.024 9.687 19.456 0.1590 -0.8124 0.5267 47177TIP3 H151594 10.941 9.641 19.443 -0.7367 -0.0144 2.8043 47177TIP3 H251595 11.081 9.622 19.498 0.4973 -1.1590 -0.4356 47178TIP3 OH251596 0.141 9.087 19.754 -0.5930 -0.0035 0.0168 47178TIP3 H151597 0.182 9.171 19.774 2.0678 -1.0205 -0.7817 47178TIP3 H251598 0.152 9.076 19.660 -4.2420 0.3342 -0.5904 47179TIP3 OH251599 3.284 5.525 18.987 0.2343 0.3971 0.2108 47179TIP3 H151600 3.233 5.448 19.012 -0.7677 -0.1636 -3.0949 47179TIP3 H251601 3.358 5.490 18.938 0.1836 1.4526 -0.6726 47180TIP3 OH251602 7.307 1.977 20.064 0.0556 -0.2874 0.5931 47180TIP3 H151603 7.399 1.952 20.069 0.3861 0.9927 1.6209 47180TIP3 H251604 7.294 2.001 19.972 0.9205 0.1057 0.5599 47181TIP3 OH251605 7.506 1.122 1.787 -0.5444 0.0531 -0.0587 47181TIP3 H151606 7.429 1.124 1.730 0.0742 1.3786 -0.9246 47181TIP3 H251607 7.479 1.070 1.862 -2.6549 1.3294 0.1750 47182TIP3 OH251608 6.853 10.752 4.092 0.2958 -0.0866 -0.4040 47182TIP3 H151609 6.772 10.792 4.062 0.3413 0.1611 -0.2035 47182TIP3 H251610 6.827 10.665 4.123 -0.0083 0.2337 0.2670 47183TIP3 OH251611 6.460 3.750 19.890 -0.1008 0.4166 -0.0888 47183TIP3 H151612 6.477 3.833 19.845 -2.5238 2.0798 1.7739 47183TIP3 H251613 6.380 3.717 19.850 0.6908 -0.9217 -0.6105 47184TIP3 OH251614 7.860 5.773 21.876 -0.2827 0.7539 0.2522 47184TIP3 H151615 7.936 5.817 21.912 0.5819 0.2663 -0.9174 47184TIP3 H251616 7.819 5.838 21.819 0.9971 0.1369 -1.4797 47185TIP3 OH251617 10.539 9.955 3.847 0.1502 0.2291 0.3296 47185TIP3 H151618 10.495 9.923 3.769 2.3684 -1.1633 -0.4583 47185TIP3 H251619 10.493 10.036 3.870 -4.9954 -2.6180 1.6631 47186TIP3 OH251620 2.045 4.117 22.444 0.4108 -0.0079 -0.0458 47186TIP3 H151621 2.094 4.035 22.455 -0.2537 -0.5237 -0.8981 47186TIP3 H251622 1.982 4.099 22.375 0.1517 1.1848 -0.1399 47187TIP3 OH251623 7.960 1.665 1.872 -0.2617 -0.0367 -0.0679 47187TIP3 H151624 8.044 1.625 1.853 -0.5218 -0.5356 -0.1923 47187TIP3 H251625 7.918 1.675 1.787 -0.4777 -0.1248 0.0276 47188TIP3 OH251626 1.927 0.949 19.433 -0.0088 0.0777 -0.3859 47188TIP3 H151627 2.000 0.940 19.493 -0.5364 -2.8780 -0.0446 47188TIP3 H251628 1.911 0.860 19.400 -2.6493 0.8121 -1.3794 47189TIP3 OH251629 7.018 4.705 3.041 0.3234 -0.1921 -0.0422 47189TIP3 H151630 7.037 4.671 3.128 -0.9606 0.2092 0.4209 47189TIP3 H251631 7.103 4.729 3.005 0.9694 -1.3477 0.6837 47190TIP3 OH251632 2.087 7.623 0.053 0.4242 0.4582 -0.3654 47190TIP3 H151633 2.128 7.707 0.073 1.1370 0.6085 -2.2484 47190TIP3 H251634 2.077 7.623 -0.042 -1.6039 -0.6882 -0.2072 47191TIP3 OH251635 1.169 7.625 2.379 -0.2298 0.2134 0.3351 47191TIP3 H151636 1.216 7.578 2.310 -2.7536 1.2441 -2.3049 47191TIP3 H251637 1.121 7.557 2.426 2.0004 -0.5772 1.6231 47192TIP3 OH251638 3.503 6.149 0.013 -0.3542 -0.3603 0.5462 47192TIP3 H151639 3.412 6.153 0.041 0.0053 0.8584 1.6123 47192TIP3 H251640 3.553 6.175 0.090 0.9487 -1.5527 0.1479 47193TIP3 OH251641 6.674 8.618 21.593 0.0222 0.4997 0.1106 47193TIP3 H151642 6.682 8.696 21.537 2.2079 -0.6694 -1.3558 47193TIP3 H251643 6.761 8.578 21.592 -0.6706 -1.2603 1.9293 47194TIP3 OH251644 7.406 5.747 0.163 0.1119 -0.0064 0.3759 47194TIP3 H151645 7.491 5.789 0.147 0.0944 -0.6038 -1.4834 47194TIP3 H251646 7.406 5.670 0.106 -1.6943 0.0012 0.3265 47195TIP3 OH251647 7.484 0.353 22.393 -0.4880 -0.2246 -0.1607 47195TIP3 H151648 7.457 0.437 22.430 -2.4108 0.4374 -2.7306 47195TIP3 H251649 7.467 0.362 22.299 1.6103 -2.6521 -0.8785 47196TIP3 OH251650 1.671 0.475 22.037 -0.1189 -0.9145 0.1320 47196TIP3 H151651 1.611 0.549 22.032 -0.7552 -1.3235 1.3298 47196TIP3 H251652 1.718 0.476 21.954 -1.1183 -0.0160 -0.4379 47197TIP3 OH251653 4.598 6.080 21.627 -0.2956 -0.0538 0.5518 47197TIP3 H151654 4.591 6.174 21.644 1.0111 0.2886 -0.6200 47197TIP3 H251655 4.663 6.049 21.691 -0.0327 0.0228 0.3227 47198TIP3 OH251656 5.707 7.496 18.382 -0.1855 0.1546 -0.5997 47198TIP3 H151657 5.740 7.574 18.427 -1.7961 0.4349 0.1720 47198TIP3 H251658 5.741 7.422 18.432 0.2199 0.3959 -0.5175 47199TIP3 OH251659 9.098 2.162 2.419 -0.6308 -0.9204 -0.5087 47199TIP3 H151660 9.093 2.197 2.330 0.0232 -0.0839 -0.2377 47199TIP3 H251661 9.125 2.071 2.408 -2.4638 -1.4041 -1.2423 47200TIP3 OH251662 10.651 11.459 0.476 -0.1909 -0.3139 -0.0296 47200TIP3 H151663 10.589 11.458 0.403 -1.7664 0.8503 1.2175 47200TIP3 H251664 10.680 11.550 0.481 1.1750 -0.7301 -0.2117 47201TIP3 OH251665 0.032 0.766 3.314 1.3895 0.1496 0.1077 47201TIP3 H151666 0.114 0.806 3.344 1.1254 0.1033 0.9167 47201TIP3 H251667 0.024 0.793 3.222 1.3703 1.7072 0.5389 47202TIP3 OH251668 0.654 1.739 0.420 0.2837 0.1041 0.0813 47202TIP3 H151669 0.704 1.660 0.440 0.9136 0.3705 -0.3663 47202TIP3 H251670 0.721 1.803 0.394 -0.4212 -0.3183 -3.1837 47203TIP3 OH251671 5.000 5.877 21.358 -0.0715 -0.4239 -0.0472 47203TIP3 H151672 4.999 5.951 21.296 -0.4951 0.3962 0.9090 47203TIP3 H251673 4.916 5.833 21.343 -0.7039 0.4773 0.7397 47204TIP3 OH251674 5.595 1.953 3.123 0.4649 0.2413 0.1670 47204TIP3 H151675 5.568 2.027 3.176 1.4143 0.6825 0.0538 47204TIP3 H251676 5.544 1.960 3.043 2.9375 2.8189 -1.3642 47205TIP3 OH251677 1.732 6.079 0.168 -0.1790 -0.3201 -0.3125 47205TIP3 H151678 1.754 6.104 0.078 -0.1240 0.2577 -0.1387 47205TIP3 H251679 1.816 6.058 0.208 -0.2098 -0.6395 -0.4123 47206TIP3 OH251680 4.242 10.487 1.519 -0.1261 -0.1387 0.5164 47206TIP3 H151681 4.269 10.401 1.549 2.1856 0.0368 -0.8393 47206TIP3 H251682 4.273 10.493 1.429 -1.4927 1.5822 0.0987 47207TIP3 OH251683 3.662 10.198 1.698 0.1840 -0.3020 0.2450 47207TIP3 H151684 3.571 10.205 1.668 0.8316 1.4160 -1.4563 47207TIP3 H251685 3.677 10.103 1.704 -1.2007 -0.6495 -1.1125 47208TIP3 OH251686 3.698 0.519 1.441 1.0078 0.3915 0.0843 47208TIP3 H151687 3.741 0.597 1.474 0.1243 0.3160 1.5151 47208TIP3 H251688 3.761 0.449 1.455 0.9695 0.5019 0.8642 47209TIP3 OH251689 9.789 0.269 21.571 0.2698 -0.2972 -0.0689 47209TIP3 H151690 9.871 0.303 21.536 -0.5372 0.7059 -1.0491 47209TIP3 H251691 9.777 0.185 21.527 0.6532 -0.3435 -0.0886 47210TIP3 OH251692 5.294 4.636 1.884 0.0833 -0.3529 0.3407 47210TIP3 H151693 5.357 4.650 1.813 -0.0563 -3.9344 -0.7009 47210TIP3 H251694 5.332 4.682 1.959 1.7135 1.1696 -1.2900 47211TIP3 OH251695 8.098 7.866 19.927 0.3904 -0.0177 0.5521 47211TIP3 H151696 8.021 7.905 19.887 0.5314 1.6310 1.7840 47211TIP3 H251697 8.064 7.795 19.981 -0.3823 1.1433 1.6405 47212TIP3 OH251698 3.154 1.827 19.394 -0.3025 0.0861 0.3030 47212TIP3 H151699 3.059 1.840 19.399 -0.4595 -0.5439 -0.7718 47212TIP3 H251700 3.178 1.863 19.308 0.3560 -0.1967 0.3638 47213TIP3 OH251701 8.391 8.404 22.282 -0.6835 -0.5097 -0.3047 47213TIP3 H151702 8.337 8.376 22.356 3.1736 -2.2566 2.1874 47213TIP3 H251703 8.379 8.336 22.217 -1.6270 -0.6974 0.0403 47214TIP3 OH251704 2.511 11.259 0.980 0.2092 -0.2389 -0.4526 47214TIP3 H151705 2.595 11.212 0.974 1.0072 1.1773 -0.8926 47214TIP3 H251706 2.448 11.199 0.940 0.8184 -1.7189 0.6908 47215TIP3 OH251707 3.259 4.543 20.748 -0.2177 -0.1941 -0.0771 47215TIP3 H151708 3.168 4.572 20.762 -0.6906 -1.4648 -0.3862 47215TIP3 H251709 3.300 4.549 20.835 -0.3628 1.1175 -0.0812 47216TIP3 OH251710 3.888 2.019 20.245 0.4357 0.4433 -0.5837 47216TIP3 H151711 3.888 1.928 20.273 1.0933 0.6589 0.1579 47216TIP3 H251712 3.911 2.017 20.152 0.2476 -0.1511 -0.6205 47217TIP3 OH251713 9.746 9.010 21.902 0.1875 0.1485 0.2743 47217TIP3 H151714 9.817 9.029 21.962 0.0795 1.5265 -0.0030 47217TIP3 H251715 9.692 9.090 21.901 -0.7162 -0.4414 -0.3887 47218TIP3 OH251716 3.134 10.762 20.737 -0.0627 0.3448 -0.1401 47218TIP3 H151717 3.118 10.683 20.686 0.1388 1.6631 -2.3767 47218TIP3 H251718 3.184 10.732 20.813 -0.1080 -1.6814 -0.8569 47219TIP3 OH251719 1.452 0.063 0.027 -0.0149 0.2294 -0.1275 47219TIP3 H151720 1.394 0.022 0.091 0.3093 0.6740 0.4611 47219TIP3 H251721 1.410 0.147 0.008 0.6249 0.7222 0.5942 47220TIP3 OH251722 9.603 4.251 22.305 0.3972 0.2127 0.4527 47220TIP3 H151723 9.634 4.325 22.254 -2.5149 2.8100 2.1121 47220TIP3 H251724 9.679 4.224 22.357 1.7742 1.4192 -0.8352 47221TIP3 OH251725 10.481 8.062 21.434 -0.1290 0.0877 0.3150 47221TIP3 H151726 10.476 8.047 21.339 0.4225 0.3481 0.2409 47221TIP3 H251727 10.417 8.002 21.471 1.8293 -2.3148 0.0285 47222TIP3 OH251728 8.349 5.186 3.550 -0.1657 0.2680 0.7330 47222TIP3 H151729 8.443 5.169 3.537 0.1269 1.5937 0.9475 47222TIP3 H251730 8.340 5.280 3.534 -1.6793 -0.0441 -0.4579 47223TIP3 OH251731 2.007 5.612 21.364 -0.3813 -0.6691 0.2331 47223TIP3 H151732 2.082 5.586 21.310 -1.0592 1.1861 -1.6972 47223TIP3 H251733 2.047 5.653 21.441 0.6006 -0.7484 -0.2142 47224TIP3 OH251734 3.886 1.737 20.359 0.2217 0.2046 0.1021 47224TIP3 H151735 3.832 1.778 20.427 0.2316 -0.2531 0.3889 47224TIP3 H251736 3.941 1.675 20.406 1.0400 0.6966 -0.1811 47225TIP3 OH251737 5.883 7.442 21.738 0.8222 -0.2343 0.3362 47225TIP3 H151738 5.829 7.464 21.814 1.5795 -4.2889 2.3659 47225TIP3 H251739 5.973 7.452 21.769 1.2760 1.6399 -1.3806 47226TIP3 OH251740 3.606 10.799 20.263 0.2946 0.1395 0.0307 47226TIP3 H151741 3.587 10.889 20.291 -2.5208 -0.9298 1.9836 47226TIP3 H251742 3.603 10.802 20.168 -3.6918 1.4970 0.0316 47227TIP3 OH251743 10.474 8.213 1.036 0.5745 -0.4174 -0.5066 47227TIP3 H151744 10.465 8.259 1.120 -0.7169 -2.4320 0.5560 47227TIP3 H251745 10.399 8.243 0.984 -1.2505 -2.3888 0.8092 47228TIP3 OH251746 10.526 9.607 21.118 0.6382 -0.4900 0.4781 47228TIP3 H151747 10.615 9.608 21.083 1.4745 0.9403 2.4360 47228TIP3 H251748 10.505 9.515 21.128 0.9871 -0.9291 -2.0526 47229TIP3 OH251749 0.515 5.887 19.013 0.5917 -0.3040 -0.7851 47229TIP3 H151750 0.572 5.918 18.943 1.0156 -0.2556 -0.4284 47229TIP3 H251751 0.461 5.963 19.035 0.2566 -0.4060 -1.2546 47230TIP3 OH251752 5.030 9.218 21.768 -0.2700 -0.0583 -0.5011 47230TIP3 H151753 5.031 9.266 21.685 -0.0651 0.6539 -0.0933 47230TIP3 H251754 4.959 9.258 21.818 -0.6803 -0.7804 -0.5007 47231TIP3 OH251755 8.932 0.662 22.419 -0.0044 0.0706 0.4342 47231TIP3 H151756 8.938 0.572 22.452 -1.7300 -0.5380 -0.7752 47231TIP3 H251757 8.993 0.664 22.345 -0.1437 -0.1632 0.3136 47232TIP3 OH251758 6.898 8.491 20.622 0.3329 0.4479 0.1733 47232TIP3 H151759 6.954 8.540 20.562 -0.3310 -1.1159 -1.8614 47232TIP3 H251760 6.893 8.545 20.701 5.5737 0.2142 1.0347 47233TIP3 OH251761 6.836 0.143 0.353 -0.4928 -0.2012 -0.4031 47233TIP3 H151762 6.899 0.181 0.291 -0.4849 1.2706 0.4657 47233TIP3 H251763 6.849 0.193 0.433 -2.1359 -0.5050 0.0777 47234TIP3 OH251764 3.283 1.559 1.718 -0.2628 0.2953 -0.4282 47234TIP3 H151765 3.212 1.499 1.698 -1.1272 0.7959 0.9926 47234TIP3 H251766 3.355 1.503 1.747 -1.1120 -0.0752 1.0291 47235TIP3 OH251767 8.293 4.278 20.245 0.2842 0.3129 0.1677 47235TIP3 H151768 8.254 4.360 20.273 0.5332 -0.0865 1.8003 47235TIP3 H251769 8.361 4.260 20.310 2.2074 0.2438 -1.7663 47236TIP3 OH251770 9.474 6.752 21.086 0.0993 -0.2790 0.6311 47236TIP3 H151771 9.482 6.658 21.102 -2.1392 -0.6829 -0.2196 47236TIP3 H251772 9.478 6.760 20.990 1.8347 0.7309 0.7332 47237TIP3 OH251773 5.014 3.038 21.045 0.0868 -0.0361 0.3659 47237TIP3 H151774 5.107 3.060 21.033 0.4257 0.1178 2.6667 47237TIP3 H251775 5.010 3.001 21.133 -2.2825 1.5409 1.0259 47238TIP3 OH251776 1.033 8.883 0.154 -0.2345 0.1170 -0.3001 47238TIP3 H151777 1.039 8.979 0.155 1.1934 0.1742 3.4958 47238TIP3 H251778 0.949 8.863 0.194 1.1117 -0.0429 2.6959 47239TIP3 OH251779 11.051 2.008 2.533 -0.0112 0.0521 0.6513 47239TIP3 H151780 11.108 1.963 2.471 -0.2090 -1.0225 1.2278 47239TIP3 H251781 11.010 1.938 2.584 -3.1165 0.6447 -0.7882 47240TIP3 OH251782 10.401 6.947 20.425 0.4082 0.0674 0.2945 47240TIP3 H151783 10.380 7.039 20.410 0.9153 0.0308 -0.7625 47240TIP3 H251784 10.444 6.919 20.344 -0.5585 -1.3499 0.2222 47241TIP3 OH251785 10.018 7.048 20.777 -0.0479 0.5238 -0.4972 47241TIP3 H151786 10.102 7.016 20.810 -0.5733 -0.6135 -0.2040 47241TIP3 H251787 9.984 6.976 20.725 -0.0690 1.6176 -2.0658 47242TIP3 OH251788 4.052 7.478 20.064 0.9027 -0.1175 0.4256 47242TIP3 H151789 4.137 7.451 20.099 1.2100 2.5486 2.0610 47242TIP3 H251790 4.001 7.503 20.141 -0.3556 0.9262 -0.6866 47243TIP3 OH251791 5.124 6.950 21.435 -0.1497 0.3554 0.2348 47243TIP3 H151792 5.209 6.983 21.466 0.5986 -1.8765 0.6935 47243TIP3 H251793 5.084 7.026 21.393 2.2692 1.3774 -0.4120 47244TIP3 OH251794 2.946 9.016 22.034 0.2860 -0.3157 0.1974 47244TIP3 H151795 2.908 9.101 22.013 1.9816 0.5461 0.4607 47244TIP3 H251796 2.933 9.007 22.129 1.2699 0.2843 0.4043 47245TIP3 OH251797 0.595 5.489 22.279 -0.2649 0.6105 -0.0085 47245TIP3 H151798 0.564 5.405 22.311 1.0870 0.4990 1.1133 47245TIP3 H251799 0.561 5.495 22.189 3.1382 -3.2030 -1.8717 47246TIP3 OH251800 3.007 6.283 20.895 -0.2395 0.5828 -0.3333 47246TIP3 H151801 2.976 6.194 20.879 -0.4753 0.7049 -0.5521 47246TIP3 H251802 2.928 6.332 20.917 0.1629 0.1448 2.5278 47247TIP3 OH251803 7.136 8.878 2.427 -0.0994 -0.2023 0.1525 47247TIP3 H151804 7.207 8.928 2.469 -0.4501 0.7700 -0.3590 47247TIP3 H251805 7.084 8.845 2.499 0.1673 0.1525 0.5173 47248TIP3 OH251806 8.981 5.487 1.554 0.3063 -0.4240 0.3395 47248TIP3 H151807 8.908 5.458 1.499 0.5101 -0.7386 0.2323 47248TIP3 H251808 9.003 5.574 1.521 0.9177 -0.9164 -0.5703 47249TIP3 OH251809 6.935 0.239 1.929 0.3243 0.0239 0.5505 47249TIP3 H151810 7.018 0.272 1.964 0.0952 -0.2060 1.3272 47249TIP3 H251811 6.900 0.312 1.878 1.9415 -0.5253 -1.4690 47250TIP3 OH251812 10.717 8.246 20.545 -0.2482 0.3489 -0.0376 47250TIP3 H151813 10.811 8.243 20.564 -0.2732 0.5036 0.1113 47250TIP3 H251814 10.713 8.267 20.452 -0.1089 -1.9643 -0.6110 47251TIP3 OH251815 9.923 9.400 21.483 -0.1598 -0.1699 0.7867 47251TIP3 H151816 10.007 9.439 21.506 -0.4824 0.2536 1.2565 47251TIP3 H251817 9.869 9.473 21.455 -0.3682 -0.4424 0.4728 47252TIP3 OH251818 7.083 11.130 19.093 -0.5014 0.4876 0.8011 47252TIP3 H151819 7.027 11.095 19.163 -1.1639 0.0228 0.0594 47252TIP3 H251820 7.021 11.157 19.025 0.1798 -0.7621 -0.3708 47253TIP3 OH251821 1.564 2.649 22.384 -0.3188 0.2939 0.4603 47253TIP3 H151822 1.476 2.684 22.366 0.8462 3.2637 -0.0887 47253TIP3 H251823 1.607 2.647 22.298 0.1049 -1.4434 0.6729 47254TIP3 OH251824 3.689 8.761 1.653 -0.0146 -1.5833 -0.3241 47254TIP3 H151825 3.718 8.766 1.744 -1.1727 -1.8539 0.0808 47254TIP3 H251826 3.616 8.699 1.654 -3.6267 2.2526 -0.4103 47255TIP3 OH251827 7.808 10.583 20.415 0.2765 0.1421 0.1628 47255TIP3 H151828 7.728 10.548 20.377 -0.3270 0.6786 0.9282 47255TIP3 H251829 7.784 10.669 20.449 1.2834 0.5004 0.0079 47256TIP3 OH251830 8.337 7.395 21.809 -0.0968 0.1891 -0.2052 47256TIP3 H151831 8.288 7.472 21.780 -1.4568 -0.8428 -0.7255 47256TIP3 H251832 8.385 7.367 21.731 -3.1688 -2.1352 -1.4717 47257TIP3 OH251833 1.194 7.533 21.026 -0.3727 -0.3216 0.0207 47257TIP3 H151834 1.167 7.619 20.995 -0.4481 -0.6629 -0.8873 47257TIP3 H251835 1.118 7.500 21.073 -0.8263 -0.4436 -0.7888 47258TIP3 OH251836 0.649 4.717 19.182 -0.2375 -0.0315 -0.0816 47258TIP3 H151837 0.574 4.760 19.222 -0.1361 0.9756 -0.9130 47258TIP3 H251838 0.720 4.729 19.245 -0.9584 -1.7873 1.1263 47259TIP3 OH251839 7.551 8.916 19.259 -0.3184 -0.2067 0.2713 47259TIP3 H151840 7.598 8.861 19.197 -1.7416 -1.5470 0.3133 47259TIP3 H251841 7.531 8.996 19.210 -0.6622 -0.8887 -0.7360 47260TIP3 OH251842 11.400 4.079 0.788 0.5056 -0.7670 0.4170 47260TIP3 H151843 11.353 4.158 0.816 2.5673 0.4761 0.5610 47260TIP3 H251844 11.448 4.107 0.709 -0.0539 -2.3806 -0.5390 47261TIP3 OH251845 2.714 1.909 22.143 0.1611 0.0346 -0.1840 47261TIP3 H151846 2.676 1.973 22.082 -0.2273 0.9195 0.9441 47261TIP3 H251847 2.788 1.955 22.183 0.9162 -0.8243 -0.5627 47262TIP3 OH251848 6.100 8.096 19.601 -0.3726 0.0054 -0.2532 47262TIP3 H151849 6.031 8.084 19.666 0.1677 1.3936 0.6355 47262TIP3 H251850 6.141 8.011 19.593 -0.5377 -0.2285 1.1539 47263TIP3 OH251851 9.375 11.379 0.807 0.3490 -0.3126 -0.4704 47263TIP3 H151852 9.288 11.418 0.815 0.2400 -0.5438 -0.5283 47263TIP3 H251853 9.415 11.425 0.734 1.1204 1.3814 0.9465 47264TIP3 OH251854 9.987 8.915 1.413 0.3904 -0.2455 -0.0196 47264TIP3 H151855 9.971 8.970 1.336 -1.0513 0.8550 1.0203 47264TIP3 H251856 9.968 8.971 1.487 -0.6822 -2.0032 1.1022 47265TIP3 OH251857 8.830 9.751 21.417 -0.1604 0.1711 0.0700 47265TIP3 H151858 8.735 9.748 21.411 -0.1621 2.0216 -3.4637 47265TIP3 H251859 8.858 9.663 21.390 -0.8413 -0.2210 0.6093 47266TIP3 OH251860 9.605 1.621 20.890 0.8193 0.9505 0.7797 47266TIP3 H151861 9.634 1.531 20.877 1.2373 1.2684 -0.6973 47266TIP3 H251862 9.520 1.613 20.933 0.2852 -0.2104 -0.4228 47267TIP3 OH251863 9.733 9.505 19.765 0.7028 0.1692 0.4665 47267TIP3 H151864 9.806 9.462 19.719 -0.6294 -0.6172 -0.9924 47267TIP3 H251865 9.760 9.597 19.770 0.9802 0.2769 -1.8194 47268TIP3 OH251866 4.958 7.869 21.715 0.5081 0.1045 0.5861 47268TIP3 H151867 4.943 7.775 21.722 0.6432 0.1234 1.1279 47268TIP3 H251868 4.942 7.903 21.803 0.6814 0.5603 0.4454 47269TIP3 OH251869 3.150 0.433 1.173 -0.4395 -0.3176 -0.5128 47269TIP3 H151870 3.084 0.404 1.236 -0.6495 -0.2162 -0.6881 47269TIP3 H251871 3.103 0.488 1.112 -0.0490 0.3611 -0.2094 47270TIP3 OH251872 11.440 10.434 2.956 -1.0607 0.7153 -0.5193 47270TIP3 H151873 11.377 10.459 3.024 -1.7577 0.4053 -1.0449 47270TIP3 H251874 11.438 10.506 2.893 0.7103 1.7395 0.5205 47271TIP3 OH251875 8.345 3.690 1.609 0.3351 -0.4716 0.8475 47271TIP3 H151876 8.307 3.683 1.696 -1.8311 0.7767 0.0834 47271TIP3 H251877 8.297 3.624 1.557 -0.7751 1.0045 -0.0900 47272TIP3 OH251878 11.535 3.883 20.712 0.3941 0.4317 0.3128 47272TIP3 H151879 11.494 3.901 20.796 -1.2286 0.0135 -0.3621 47272TIP3 H251880 11.628 3.902 20.726 0.1618 0.3016 2.2015 47273TIP3 OH251881 5.710 10.460 19.215 -0.0261 -0.2488 -0.3704 47273TIP3 H151882 5.632 10.413 19.242 -0.8842 1.6937 0.7563 47273TIP3 H251883 5.694 10.482 19.123 -1.1636 0.7325 0.0396 47274TIP3 OH251884 5.376 2.854 19.881 0.2903 0.1114 0.8609 47274TIP3 H151885 5.282 2.840 19.874 0.4885 -0.9349 0.0584 47274TIP3 H251886 5.391 2.941 19.845 -0.0898 -0.7159 -1.4470 47275TIP3 OH251887 8.779 3.080 19.482 0.4950 0.0234 0.0947 47275TIP3 H151888 8.874 3.093 19.486 0.4410 0.1442 3.2536 47275TIP3 H251889 8.767 2.985 19.485 0.5127 0.0505 1.2694 47276TIP3 OH251890 2.158 7.855 20.488 0.0488 -0.5272 0.1548 47276TIP3 H151891 2.117 7.769 20.486 -0.1481 -0.4413 0.5121 47276TIP3 H251892 2.229 7.848 20.552 0.6453 -0.6923 -0.4986 47277TIP3 OH251893 9.427 3.132 20.276 0.0387 -0.3514 0.5285 47277TIP3 H151894 9.450 3.104 20.365 -0.3820 -1.1493 0.4028 47277TIP3 H251895 9.395 3.052 20.234 -1.6407 0.4098 0.2785 47278TIP3 OH251896 0.832 4.038 19.909 0.4678 -0.3327 -0.1579 47278TIP3 H151897 0.879 4.105 19.958 -1.5823 0.8807 0.2850 47278TIP3 H251898 0.754 4.020 19.962 -0.0434 -1.5807 -1.2743 47279TIP3 OH251899 0.039 5.413 19.736 0.0756 -0.0473 -0.0441 47279TIP3 H151900 0.052 5.497 19.692 -1.2093 1.1996 1.7814 47279TIP3 H251901 0.043 5.434 19.830 -5.3921 -0.8690 0.7412 47280TIP3 OH251902 8.696 2.426 0.916 -0.2207 0.4407 0.4772 47280TIP3 H151903 8.656 2.391 0.995 -1.1366 0.2369 -0.0665 47280TIP3 H251904 8.775 2.373 0.904 -0.8971 -0.5852 0.4008 47281TIP3 OH251905 0.801 9.401 0.996 0.2562 -0.2183 -0.5727 47281TIP3 H151906 0.721 9.450 0.975 0.2662 1.2052 2.1553 47281TIP3 H251907 0.811 9.338 0.925 -2.1095 0.9852 -2.0905 47282TIP3 OH251908 6.890 4.979 21.756 0.5139 0.0147 -0.9785 47282TIP3 H151909 6.950 5.039 21.712 1.9884 -0.1630 0.6453 47282TIP3 H251910 6.929 4.893 21.743 0.3777 -0.1571 -0.3016 47283TIP3 OH251911 11.059 6.187 0.085 -0.0846 -0.2248 -0.0899 47283TIP3 H151912 10.998 6.185 0.011 -0.6865 -3.3736 0.3485 47283TIP3 H251913 11.142 6.158 0.047 0.3876 1.0102 -0.0516 47284TIP3 OH251914 5.863 1.187 21.550 -0.0246 -0.1632 -0.2202 47284TIP3 H151915 5.801 1.189 21.477 -0.9703 -0.1317 0.5605 47284TIP3 H251916 5.931 1.125 21.522 0.6861 1.3057 -1.9235 47285TIP3 OH251917 9.534 8.668 21.645 0.3121 0.3025 0.7136 47285TIP3 H151918 9.567 8.757 21.656 0.4933 0.0212 2.8094 47285TIP3 H251919 9.477 8.653 21.720 -0.7973 -0.9072 -0.3149 47286TIP3 OH251920 7.022 10.473 19.317 -0.5488 0.0961 0.0729 47286TIP3 H151921 7.007 10.410 19.388 -0.5890 -1.3161 -1.1330 47286TIP3 H251922 7.092 10.434 19.265 0.7896 2.0121 0.3234 47287TIP3 OH251923 7.878 5.647 2.098 -0.5010 0.1157 -0.1190 47287TIP3 H151924 7.812 5.652 2.029 -1.4906 -0.6648 0.7316 47287TIP3 H251925 7.842 5.700 2.169 -0.1931 -0.2547 0.3215 47288TIP3 OH251926 7.899 8.875 1.007 -0.9171 -0.0195 0.1164 47288TIP3 H151927 7.879 8.885 0.914 -0.5692 -2.0419 -0.2328 47288TIP3 H251928 7.985 8.916 1.017 -0.2131 -1.1503 -0.8553 47289TIP3 OH251929 2.600 1.884 20.432 0.3414 -0.0374 0.5519 47289TIP3 H151930 2.654 1.949 20.478 -0.9563 1.1539 0.4635 47289TIP3 H251931 2.661 1.838 20.375 1.4748 0.4066 1.3721 47290TIP3 OH251932 4.246 6.368 3.212 -0.7330 -0.2265 0.0088 47290TIP3 H151933 4.183 6.349 3.281 0.3454 1.7605 1.6251 47290TIP3 H251934 4.198 6.423 3.150 -0.9065 0.3216 0.6281 47291TIP3 OH251935 10.195 4.211 20.643 -0.1416 -0.0730 0.4438 47291TIP3 H151936 10.176 4.301 20.672 -0.1655 -0.1741 0.7458 47291TIP3 H251937 10.158 4.206 20.555 0.7943 0.5479 -0.0071 47292TIP3 OH251938 3.402 8.988 19.451 -0.0112 -0.1349 0.0049 47292TIP3 H151939 3.334 8.950 19.507 0.7269 -0.2461 0.8447 47292TIP3 H251940 3.483 8.981 19.502 0.1318 2.8222 0.3844 47293TIP3 OH251941 5.957 7.007 21.607 -0.3615 0.0754 -0.1977 47293TIP3 H151942 6.025 7.045 21.663 1.6326 -0.5730 -2.0334 47293TIP3 H251943 5.984 6.915 21.597 -1.3590 -0.1281 -1.1791 47294TIP3 OH251944 11.031 4.389 2.837 -0.1854 0.4683 0.2959 47294TIP3 H151945 10.987 4.378 2.753 1.5794 -0.9267 -0.5216 47294TIP3 H251946 11.121 4.412 2.814 0.4762 -0.5122 1.7701 47295TIP3 OH251947 10.545 4.273 21.340 0.2246 -0.6757 0.1288 47295TIP3 H151948 10.624 4.303 21.386 -0.6206 -0.6318 1.6135 47295TIP3 H251949 10.550 4.315 21.254 0.9604 0.7058 0.8064 47296TIP3 OH251950 5.138 9.250 0.214 -0.1988 0.0431 0.2768 47296TIP3 H151951 5.095 9.284 0.293 1.0088 0.2524 0.8617 47296TIP3 H251952 5.191 9.177 0.245 0.0123 -0.0992 -0.4040 47297TIP3 OH251953 0.874 9.127 1.451 0.0622 -0.4826 -0.0754 47297TIP3 H151954 0.880 9.152 1.544 -0.0039 -0.8282 0.0216 47297TIP3 H251955 0.785 9.149 1.426 -0.0591 -0.8089 0.0659 47298TIP3 OH251956 2.548 0.799 19.029 -0.3575 0.4252 -0.5645 47298TIP3 H151957 2.582 0.710 19.038 0.9702 1.0334 0.8298 47298TIP3 H251958 2.460 0.795 19.068 -0.8428 -0.5442 -1.6996 47299TIP3 OH251959 0.942 9.964 3.136 -0.1939 -0.0024 -0.3296 47299TIP3 H151960 0.932 9.968 3.041 0.0190 -1.1108 -0.4094 47299TIP3 H251961 1.036 9.950 3.150 -0.1211 0.8314 0.0757 47300TIP3 OH251962 0.458 8.547 20.046 -0.6425 0.0592 -0.0228 47300TIP3 H151963 0.441 8.482 20.114 -1.1189 0.7055 0.4967 47300TIP3 H251964 0.395 8.527 19.977 -1.3017 0.4187 0.4629 47301TIP3 OH251965 11.500 6.173 0.034 -0.3327 0.4390 -0.5031 47301TIP3 H151966 11.548 6.165 -0.048 1.2055 -0.2013 0.3982 47301TIP3 H251967 11.547 6.115 0.094 -1.9671 0.1868 0.5855 47302TIP3 OH251968 9.806 3.911 18.665 0.4023 0.8291 0.0546 47302TIP3 H151969 9.800 3.847 18.594 2.2371 0.2870 0.3359 47302TIP3 H251970 9.852 3.986 18.626 2.8847 -0.0927 0.9728 47303TIP3 OH251971 9.978 8.862 22.413 0.0955 0.4368 -0.0025 47303TIP3 H151972 9.896 8.891 22.453 -1.0090 -1.8997 -0.3966 47303TIP3 H251973 10.029 8.827 22.486 0.3993 1.1595 0.1315 47304TIP3 OH251974 3.253 7.539 20.323 0.1966 -0.2026 -0.7357 47304TIP3 H151975 3.301 7.530 20.405 0.6820 -0.2595 -1.0236 47304TIP3 H251976 3.183 7.600 20.343 -1.2095 -2.0623 0.3974 47305TIP3 OH251977 5.616 3.606 21.413 -0.1082 0.4195 -0.2268 47305TIP3 H151978 5.543 3.603 21.475 0.0768 -0.1136 -0.0324 47305TIP3 H251979 5.577 3.641 21.332 -0.7093 -0.3732 -0.2925 47306TIP3 OH251980 4.248 1.148 2.420 -0.2695 0.0796 -0.1976 47306TIP3 H151981 4.204 1.064 2.432 -0.7366 0.3642 0.1324 47306TIP3 H251982 4.315 1.131 2.354 -0.4599 -0.5150 -0.2446 47307TIP3 OH251983 2.297 2.660 0.800 -0.1739 -0.5349 0.0267 47307TIP3 H151984 2.210 2.619 0.794 0.6833 -2.3811 -0.5709 47307TIP3 H251985 2.283 2.750 0.772 -2.1243 -0.4206 1.1923 47308TIP3 OH251986 6.042 0.151 19.543 -0.1100 0.3792 0.4783 47308TIP3 H151987 6.138 0.147 19.547 -0.0417 -0.4241 -0.9818 47308TIP3 H251988 6.023 0.231 19.494 -0.0064 -1.0312 -2.0320 47309TIP3 OH251989 5.836 2.321 20.043 -0.0736 -0.1938 -0.5872 47309TIP3 H151990 5.756 2.335 19.993 0.1131 2.6466 -0.2560 47309TIP3 H251991 5.885 2.255 19.993 -2.1154 -1.2363 -1.3179 47310TIP3 OH251992 1.476 4.062 0.473 0.1866 -0.3847 -0.1540 47310TIP3 H151993 1.386 4.029 0.475 -1.4997 3.6156 2.3289 47310TIP3 H251994 1.510 4.046 0.561 1.3303 -0.3354 -0.5607 47311TIP3 OH251995 9.052 3.010 19.876 0.0056 -0.5195 0.4405 47311TIP3 H151996 9.046 2.925 19.919 1.0743 -0.5390 0.5713 47311TIP3 H251997 9.108 3.063 19.934 3.7522 -1.3269 -2.0535 47312TIP3 OH251998 11.548 8.595 2.257 -0.3109 0.2212 0.2698 47312TIP3 H151999 11.454 8.602 2.271 -0.3083 -1.0367 1.1082 47312TIP3 H252000 11.566 8.501 2.263 0.8186 0.3058 -1.1458 47313TIP3 OH252001 9.210 4.453 3.438 0.0862 -0.4239 0.1257 47313TIP3 H152002 9.216 4.382 3.374 -0.3297 0.4107 -0.8649 47313TIP3 H252003 9.175 4.527 3.388 -1.2767 -0.0492 1.5530 47314TIP3 OH252004 8.479 3.188 22.456 0.3784 0.0359 0.3610 47314TIP3 H152005 8.471 3.209 22.363 0.9638 0.3880 0.3817 47314TIP3 H252006 8.535 3.110 22.458 0.3537 0.0201 0.4137 47315TIP3 OH252007 10.058 2.289 20.076 -0.2498 -0.1965 0.6255 47315TIP3 H152008 10.014 2.374 20.079 0.7773 0.3846 -0.0287 47315TIP3 H252009 9.989 2.225 20.090 -0.9769 0.7596 1.5543 47316TIP3 OH252010 8.866 2.614 19.819 -0.9739 0.1260 0.7076 47316TIP3 H152011 8.840 2.549 19.884 -0.6504 -0.8446 -0.1029 47316TIP3 H252012 8.920 2.676 19.868 -0.4222 -0.7955 1.2996 47317TIP3 OH252013 5.246 0.826 1.907 -0.6945 -0.4415 0.2761 47317TIP3 H152014 5.319 0.852 1.964 -1.0626 0.6274 0.2861 47317TIP3 H252015 5.274 0.743 1.868 0.7765 0.2209 -0.1477 47318TIP3 OH252016 2.947 6.600 2.514 0.2519 -0.1636 -0.1068 47318TIP3 H152017 2.920 6.573 2.602 1.6024 -1.1162 0.0485 47318TIP3 H252018 3.030 6.646 2.527 1.1135 -1.3924 -0.9585 47319TIP3 OH252019 0.324 9.249 21.903 -0.6173 -0.1278 0.7601 47319TIP3 H152020 0.319 9.230 21.809 -0.5296 0.3705 0.6473 47319TIP3 H252021 0.410 9.216 21.929 0.0583 1.1488 0.3038 47320TIP3 OH252022 10.193 6.476 20.473 -0.2061 -0.5520 0.0665 47320TIP3 H152023 10.272 6.422 20.477 1.6632 1.9046 -0.9050 47320TIP3 H252024 10.176 6.501 20.564 -0.3560 -1.7005 0.3707 47321TIP3 OH252025 5.004 4.653 21.603 -0.7488 0.0029 0.3003 47321TIP3 H152026 4.951 4.702 21.540 -1.0281 -0.3384 0.2664 47321TIP3 H252027 5.044 4.720 21.659 2.9081 0.7023 -2.7311 47322TIP3 OH252028 2.069 7.999 22.185 -0.1346 -0.1307 0.0946 47322TIP3 H152029 2.141 7.975 22.127 1.3110 -1.0572 2.1333 47322TIP3 H252030 2.087 8.090 22.209 0.6383 -0.4707 0.8931 47323TIP3 OH252031 1.107 5.305 19.333 -0.1966 -0.4813 0.2868 47323TIP3 H152032 1.130 5.395 19.356 0.8401 -1.1297 1.9600 47323TIP3 H252033 1.175 5.277 19.272 -0.1168 -0.3699 0.3267 47324TIP3 OH252034 9.348 7.469 20.388 -0.0732 -0.1002 -0.9891 47324TIP3 H152035 9.257 7.477 20.361 -0.0232 0.2225 -1.0610 47324TIP3 H252036 9.396 7.449 20.308 -0.2218 -1.3540 -0.7821 47325TIP3 OH252037 1.937 9.479 0.529 -0.7842 0.5589 -1.0766 47325TIP3 H152038 1.900 9.525 0.605 -0.7427 -0.5717 -0.3498 47325TIP3 H252039 1.895 9.393 0.530 0.7390 -0.2168 -1.1200 47326TIP3 OH252040 7.482 10.621 0.858 0.3726 -0.4896 0.2027 47326TIP3 H152041 7.392 10.622 0.888 0.3353 -0.9330 0.1162 47326TIP3 H252042 7.484 10.685 0.786 -0.1435 -1.2856 -0.5417 47327TIP3 OH252043 5.655 0.250 2.318 0.2191 -0.4204 -0.7907 47327TIP3 H152044 5.704 0.174 2.350 1.1673 0.6616 0.3958 47327TIP3 H252045 5.696 0.271 2.234 0.1116 -1.0542 -1.0105 47328TIP3 OH252046 7.124 5.872 20.469 -0.1778 -0.3133 -0.2503 47328TIP3 H152047 7.092 5.782 20.463 0.7545 -0.6790 -0.0053 47328TIP3 H252048 7.075 5.919 20.402 0.0052 -1.2250 -1.0593 47329TIP3 OH252049 1.248 0.628 20.792 0.4415 -0.2500 0.0120 47329TIP3 H152050 1.220 0.665 20.876 2.0238 -0.0409 0.4768 47329TIP3 H252051 1.273 0.703 20.739 -1.3482 -0.3160 -0.9968 47330TIP3 OH252052 10.281 3.951 19.967 -0.1612 -0.0003 0.2459 47330TIP3 H152053 10.305 3.876 20.021 1.7311 1.1825 1.1339 47330TIP3 H252054 10.316 3.931 19.880 1.3167 0.2927 0.7500 47331TIP3 OH252055 6.307 9.358 2.250 -0.9150 0.1803 0.0272 47331TIP3 H152056 6.226 9.315 2.220 -0.1834 -1.4222 0.2249 47331TIP3 H252057 6.337 9.408 2.175 0.2941 -2.8835 -1.7373 47332TIP3 OH252058 6.433 2.170 1.376 -0.9508 -0.5688 -0.6578 47332TIP3 H152059 6.351 2.220 1.381 -0.9545 -0.6936 0.8111 47332TIP3 H252060 6.434 2.135 1.287 -2.4171 -0.4342 -0.7486 47333TIP3 OH252061 6.187 8.153 20.198 0.1283 0.0146 0.1249 47333TIP3 H152062 6.189 8.077 20.140 -0.6155 -0.4336 0.6782 47333TIP3 H252063 6.250 8.132 20.267 1.5071 0.8273 -0.8251 47334TIP3 OH252064 7.401 4.920 4.311 -0.1193 -0.1648 -0.0223 47334TIP3 H152065 7.330 4.864 4.279 1.8200 -0.7479 -3.8370 47334TIP3 H252066 7.359 5.005 4.327 -1.9300 -0.8995 -0.6093 47335TIP3 OH252067 2.938 10.054 19.342 -0.2269 -0.0352 -0.2252 47335TIP3 H152068 2.932 9.961 19.360 0.6952 -0.1337 -0.3800 47335TIP3 H252069 3.019 10.082 19.386 -0.5804 0.7218 -0.0347 47336TIP3 OH252070 9.330 0.611 22.095 -0.3633 -0.3485 -0.5979 47336TIP3 H152071 9.372 0.587 22.012 0.2356 1.5836 -0.8912 47336TIP3 H252072 9.344 0.535 22.151 1.0521 -0.8847 -1.6072 47337TIP3 OH252073 4.011 11.108 22.101 0.6536 -0.1996 0.2963 47337TIP3 H152074 4.027 11.061 22.019 0.7143 -1.5799 1.0674 47337TIP3 H252075 3.948 11.053 22.148 -0.5965 1.3664 0.5233 47338TIP3 OH252076 4.139 6.144 19.809 -0.1067 -0.1306 -0.2261 47338TIP3 H152077 4.134 6.052 19.835 -1.8943 0.1652 0.5965 47338TIP3 H252078 4.134 6.193 19.891 0.9184 0.7139 -0.6442 47339TIP3 OH252079 8.543 3.630 0.982 0.2164 -0.3799 0.5008 47339TIP3 H152080 8.611 3.585 1.034 -0.9293 -0.0917 2.3562 47339TIP3 H252081 8.573 3.721 0.979 1.5366 -0.8048 -1.5722 47340TIP3 OH252082 6.788 8.429 21.846 -0.1594 -0.3656 -0.5505 47340TIP3 H152083 6.746 8.379 21.775 -1.6797 0.7571 -0.5022 47340TIP3 H252084 6.789 8.369 21.920 -2.5327 -0.2028 -0.3096 47341TIP3 OH252085 3.209 5.126 3.440 0.2381 0.1384 -0.1784 47341TIP3 H152086 3.256 5.205 3.412 -0.3782 0.3815 -0.5574 47341TIP3 H252087 3.230 5.118 3.533 -0.9377 1.6599 0.2609 47342TIP3 OH252088 10.271 10.388 20.201 0.1948 -0.5256 -0.4220 47342TIP3 H152089 10.304 10.476 20.187 1.9046 -1.2727 -1.3812 47342TIP3 H252090 10.345 10.340 20.239 -0.7617 -1.5049 0.2754 47343TIP3 OH252091 10.341 2.593 21.227 -0.3919 -0.1448 -0.4208 47343TIP3 H152092 10.254 2.630 21.215 0.1599 0.8079 -1.6171 47343TIP3 H252093 10.367 2.620 21.315 -0.2888 1.7766 -1.0048 47344TIP3 OH252094 10.651 4.075 2.248 0.0881 0.0548 0.0218 47344TIP3 H152095 10.602 4.026 2.183 -1.0364 -2.5522 2.6059 47344TIP3 H252096 10.742 4.048 2.236 -0.2852 -1.3872 0.2906 47345TIP3 OH252097 1.837 4.487 22.261 -0.2757 0.1384 -0.2003 47345TIP3 H152098 1.922 4.451 22.287 -0.2845 0.2369 -0.0308 47345TIP3 H252099 1.857 4.575 22.229 -0.1215 -0.3736 -1.5837 47346TIP3 OH252100 3.108 7.777 0.057 0.1196 0.1698 -0.3355 47346TIP3 H152101 3.042 7.844 0.039 -0.1080 -0.0791 -0.4435 47346TIP3 H252102 3.066 7.719 0.121 1.0763 1.2835 1.3714 47347TIP3 OH252103 9.907 7.090 0.031 0.1008 -0.4641 -0.0662 47347TIP3 H152104 9.962 7.076 0.107 0.6399 -0.4746 -0.4524 47347TIP3 H252105 9.817 7.087 0.065 0.3031 -1.3917 0.4267 47348TIP3 OH252106 10.058 1.543 21.470 0.0377 -0.0842 0.3038 47348TIP3 H152107 10.074 1.605 21.542 0.3039 0.2790 -0.0632 47348TIP3 H252108 9.977 1.499 21.495 -2.1922 2.8562 -1.0505 47349TIP3 OH252109 3.744 7.575 19.361 0.3902 -0.1201 -0.3053 47349TIP3 H152110 3.736 7.524 19.280 -0.4815 -1.1137 0.3734 47349TIP3 H252111 3.786 7.515 19.423 -0.2815 0.1157 0.3942 47350TIP3 OH252112 8.135 6.307 1.851 -0.3196 0.1550 0.1299 47350TIP3 H152113 8.151 6.286 1.759 4.4696 0.5691 0.6333 47350TIP3 H252114 8.100 6.396 1.850 -0.8435 -0.0410 -1.2663 47351TIP3 OH252115 10.758 1.696 1.852 0.2690 -0.7832 0.2910 47351TIP3 H152116 10.726 1.786 1.849 3.3244 0.4180 0.1739 47351TIP3 H252117 10.682 1.645 1.880 -1.9699 1.5726 -0.9545 47352TIP3 OH252118 5.721 6.803 19.433 -0.4051 0.6485 0.4561 47352TIP3 H152119 5.789 6.864 19.460 -0.1525 0.0149 1.3130 47352TIP3 H252120 5.752 6.718 19.463 -1.1211 0.2061 -0.0101 47353TIP3 OH252121 5.255 6.638 22.052 0.0148 -0.3560 0.5699 47353TIP3 H152122 5.342 6.598 22.049 0.7937 1.3309 -0.9686 47353TIP3 H252123 5.268 6.720 22.100 -0.5105 0.3442 -0.4430 47354TIP3 OH252124 0.992 5.118 21.563 0.0183 -0.2568 0.1324 47354TIP3 H152125 0.995 5.066 21.482 1.1856 -0.4151 0.2638 47354TIP3 H252126 0.928 5.186 21.545 0.3980 -0.1731 -1.0069 47355TIP3 OH252127 9.113 7.638 18.874 -0.5395 -0.0800 -0.1515 47355TIP3 H152128 9.090 7.546 18.863 -1.6029 0.2733 -0.9802 47355TIP3 H252129 9.048 7.686 18.824 -1.3077 1.2698 1.9966 47356TIP3 OH252130 6.734 8.275 22.072 -0.5219 -0.4721 -0.1783 47356TIP3 H152131 6.703 8.274 22.162 -2.2867 -0.2528 -0.7469 47356TIP3 H252132 6.816 8.224 22.074 0.0927 0.5065 1.7219 47357TIP3 OH252133 3.419 6.244 22.008 -0.3183 -0.4657 0.1737 47357TIP3 H152134 3.371 6.246 21.925 -3.1236 3.1750 1.6172 47357TIP3 H252135 3.488 6.309 21.997 0.0303 -0.8153 0.3103 47358TIP3 OH252136 1.561 5.607 19.518 0.0211 -0.3353 0.2630 47358TIP3 H152137 1.646 5.628 19.481 0.1325 -0.1565 0.6111 47358TIP3 H252138 1.569 5.630 19.611 -0.3665 -0.4292 0.3227 47359TIP3 OH252139 2.503 10.785 1.680 0.7485 0.0290 -0.1428 47359TIP3 H152140 2.427 10.812 1.732 0.3165 -0.2775 -0.5978 47359TIP3 H252141 2.469 10.782 1.590 1.1590 -0.6508 -0.2762 47360TIP3 OH252142 1.735 10.251 21.713 0.1190 -0.8852 -0.1432 47360TIP3 H152143 1.673 10.217 21.648 2.1315 -0.4219 -2.4543 47360TIP3 H252144 1.789 10.314 21.664 3.9851 -2.9988 1.0159 47361TIP3 OH252145 7.556 6.166 0.538 0.1593 0.2800 0.3380 47361TIP3 H152146 7.498 6.241 0.526 0.4801 0.4863 0.0630 47361TIP3 H252147 7.632 6.202 0.584 -0.4822 -0.2410 1.8653 47362TIP3 OH252148 4.475 7.220 20.385 0.0259 -0.0947 -0.4138 47362TIP3 H152149 4.556 7.217 20.437 -1.2893 1.3070 1.8801 47362TIP3 H252150 4.495 7.283 20.315 0.1277 2.6446 1.8670 47363TIP3 OH252151 3.785 10.425 1.814 -0.1424 -0.2590 0.3252 47363TIP3 H152152 3.880 10.422 1.825 -0.3558 -1.5243 2.5234 47363TIP3 H252153 3.763 10.342 1.771 -0.2073 0.2938 -0.7179 47364TIP3 OH252154 0.495 10.458 0.690 -0.0580 0.4064 0.3561 47364TIP3 H152155 0.411 10.413 0.683 0.5232 -0.7729 0.7481 47364TIP3 H252156 0.526 10.463 0.600 -0.1353 0.0151 0.3030 47365TIP3 OH252157 4.048 2.648 20.949 0.0350 -0.0499 -0.2211 47365TIP3 H152158 4.123 2.669 21.005 -1.0051 2.2303 0.4380 47365TIP3 H252159 4.069 2.562 20.913 1.5709 -0.8442 2.2768 47366TIP3 OH252160 11.443 11.106 21.742 -0.4407 -0.8251 -0.3313 47366TIP3 H152161 11.452 11.026 21.794 -0.1642 0.6160 1.9504 47366TIP3 H252162 11.359 11.094 21.696 -0.7637 -2.1193 0.5200 47367TIP3 OH252163 1.114 9.606 0.376 0.3281 0.0381 -0.0125 47367TIP3 H152164 1.183 9.669 0.354 0.1165 0.2450 -0.0747 47367TIP3 H252165 1.051 9.656 0.427 -0.6681 0.2853 -1.4551 47368TIP3 OH252166 8.943 0.435 0.043 -0.0210 0.0812 -0.3430 47368TIP3 H152167 9.019 0.377 0.045 1.4275 1.7155 -2.8676 47368TIP3 H252168 8.886 0.402 0.112 1.8949 -2.6736 0.0744 47369TIP3 OH252169 2.275 6.371 3.465 0.3977 -0.0844 -0.4339 47369TIP3 H152170 2.294 6.316 3.389 0.2055 0.2373 -0.7188 47369TIP3 H252171 2.266 6.459 3.428 0.5697 0.1135 0.0005 47370TIP3 OH252172 3.009 6.239 21.784 0.8158 0.3425 -0.2673 47370TIP3 H152173 3.079 6.274 21.729 2.4766 0.1993 1.6680 47370TIP3 H252174 3.018 6.144 21.776 1.5991 0.3101 0.8608 47371TIP3 OH252175 2.174 8.023 2.372 0.2574 0.1288 -0.0113 47371TIP3 H152176 2.235 7.983 2.310 -1.5032 0.6335 -2.1872 47371TIP3 H252177 2.158 7.955 2.437 2.7209 -0.1719 0.4053 47372TIP3 OH252178 4.874 10.489 0.646 0.0020 -0.1771 -0.3054 47372TIP3 H152179 4.873 10.535 0.730 1.0674 0.6576 -0.7219 47372TIP3 H252180 4.782 10.469 0.628 -0.2967 0.1876 0.7643 47373TIP3 OH252181 1.519 8.910 1.466 -0.0763 -0.1110 0.5213 47373TIP3 H152182 1.495 9.002 1.460 -1.1982 -0.4634 -1.4892 47373TIP3 H252183 1.547 8.887 1.377 2.3465 -1.1899 1.4873 47374TIP3 OH252184 11.452 7.377 20.187 0.0839 0.3689 -0.4892 47374TIP3 H152185 11.426 7.436 20.257 1.6102 -0.1295 0.5503 47374TIP3 H252186 11.464 7.292 20.229 1.8293 0.2353 -1.1433 47375TIP3 OH252187 2.971 2.672 2.897 -0.2806 -0.0747 0.0150 47375TIP3 H152188 2.997 2.764 2.895 -1.2115 0.1983 -0.0877 47375TIP3 H252189 2.994 2.642 2.985 -3.1326 1.2449 1.3451 47376TIP3 OH252190 9.383 3.188 20.544 0.1662 0.2669 -0.1152 47376TIP3 H152191 9.347 3.105 20.574 1.0610 0.3166 1.1817 47376TIP3 H252192 9.310 3.249 20.548 -0.6629 -0.5678 -1.6807 47377TIP3 OH252193 7.130 9.975 2.737 -0.3433 0.3623 -0.8884 47377TIP3 H152194 7.148 10.067 2.754 1.0437 0.2657 -1.7271 47377TIP3 H252195 7.158 9.929 2.816 -1.3702 0.6825 -0.3285 47378TIP3 OH252196 4.357 10.543 22.144 -0.2977 -0.7803 0.1572 47378TIP3 H152197 4.292 10.610 22.125 0.3050 -0.3043 -0.2390 47378TIP3 H252198 4.309 10.460 22.137 -1.0977 -0.3954 0.8734 47379TIP3 OH252199 9.603 0.879 21.514 -0.1894 0.3088 0.4700 47379TIP3 H152200 9.621 0.921 21.430 1.8335 1.3816 1.3733 47379TIP3 H252201 9.593 0.951 21.576 -3.1593 -0.3953 0.9775 47380TIP3 OH252202 2.476 9.140 3.958 -0.0151 -0.3862 -0.5886 47380TIP3 H152203 2.529 9.146 4.038 -1.2654 -1.0083 0.3213 47380TIP3 H252204 2.510 9.062 3.914 0.2685 -0.4055 -0.3463 47381TIP3 OH252205 1.089 3.837 20.841 0.0587 -0.0611 -0.2167 47381TIP3 H152206 1.099 3.881 20.925 -2.5646 -0.7290 0.5331 47381TIP3 H252207 1.117 3.747 20.857 -0.1695 -0.1169 -0.1261 47382TIP3 OH252208 8.325 2.871 0.659 0.3165 0.0211 0.0244 47382TIP3 H152209 8.279 2.924 0.593 1.3625 -1.2257 -1.8231 47382TIP3 H252210 8.384 2.932 0.702 -0.9388 1.0298 0.3539 47383TIP3 OH252211 7.850 2.422 20.019 0.9686 -0.3236 0.3646 47383TIP3 H152212 7.798 2.404 20.097 -0.5760 1.2215 -0.2570 47383TIP3 H252213 7.883 2.511 20.031 -0.2759 0.3980 -1.2349 47384TIP3 OH252214 2.044 7.843 21.675 0.1915 0.5153 0.4257 47384TIP3 H152215 2.041 7.807 21.764 0.1472 1.6634 0.9124 47384TIP3 H252216 2.013 7.772 21.619 -2.1924 0.5543 1.5829 47385TIP3 OH252217 9.050 2.137 3.433 -0.3902 0.2381 -0.3046 47385TIP3 H152218 9.051 2.154 3.527 -0.1053 -0.6738 -0.1332 47385TIP3 H252219 8.961 2.160 3.405 -1.0378 -1.1092 0.5216 47386TIP3 OH252220 8.026 7.560 22.106 -0.0052 0.2708 -0.0136 47386TIP3 H152221 7.944 7.522 22.136 0.0252 -0.3194 -0.6605 47386TIP3 H252222 8.000 7.631 22.047 -0.0618 1.2591 1.1508 47387TIP3 OH252223 1.206 1.542 1.677 0.4127 -0.3960 -0.3348 47387TIP3 H152224 1.191 1.448 1.665 0.2254 -0.2744 -1.0841 47387TIP3 H252225 1.119 1.582 1.671 0.3775 -0.2509 0.8484 47388TIP3 OH252226 2.114 10.693 0.640 0.1823 -0.1405 -0.4555 47388TIP3 H152227 2.207 10.703 0.661 0.1288 -0.2540 -0.1709 47388TIP3 H252228 2.101 10.752 0.566 0.1572 0.9720 0.4142 47389TIP3 OH252229 7.056 3.344 2.949 0.3464 -0.4052 0.2807 47389TIP3 H152230 6.969 3.309 2.963 -0.8104 1.3703 -1.7931 47389TIP3 H252231 7.094 3.351 3.036 -1.5338 -1.2807 1.2227 47390TIP3 OH252232 2.542 0.805 1.402 0.0626 0.5578 -0.0000 47390TIP3 H152233 2.467 0.757 1.366 -0.5140 1.9979 -0.7775 47390TIP3 H252234 2.569 0.752 1.477 -2.1928 0.3449 0.7518 47391TIP3 OH252235 9.139 7.752 20.309 0.0299 -0.4326 -0.7854 47391TIP3 H152236 9.123 7.659 20.290 -2.1275 -0.2439 -0.1013 47391TIP3 H252237 9.054 7.786 20.338 1.0602 1.4742 0.1802 47392TIP3 OH252238 6.083 8.642 0.010 0.2836 -0.3752 0.2101 47392TIP3 H152239 6.097 8.736 0.018 0.0855 -0.2888 -0.3740 47392TIP3 H252240 6.171 8.605 0.010 0.5335 0.0539 -2.1894 47393TIP3 OH252241 0.814 3.895 3.255 0.2857 0.5356 0.2065 47393TIP3 H152242 0.809 3.952 3.178 0.5321 1.8495 1.1291 47393TIP3 H252243 0.906 3.900 3.281 0.2684 -0.1566 0.4102 47394TIP3 OH252244 6.223 10.584 22.110 -0.2480 -0.1554 0.2358 47394TIP3 H152245 6.167 10.648 22.067 2.0924 2.1715 0.4456 47394TIP3 H252246 6.162 10.516 22.141 -2.4021 -0.3935 -3.8350 47395TIP3 OH252247 2.054 5.818 19.128 0.3146 -0.3700 -0.3618 47395TIP3 H152248 1.981 5.836 19.070 -1.0422 -0.1259 1.3358 47395TIP3 H252249 2.132 5.843 19.078 -0.8834 1.1673 -1.5362 47396TIP3 OH252250 4.793 0.184 21.981 -0.0317 1.1514 0.1985 47396TIP3 H152251 4.790 0.176 21.885 1.7931 1.6875 0.0582 47396TIP3 H252252 4.711 0.145 22.011 0.8512 -2.2682 -1.3568 47397TIP3 OH252253 5.710 6.472 21.380 0.7253 0.3186 0.1709 47397TIP3 H152254 5.799 6.498 21.355 1.3891 -2.6657 -1.0106 47397TIP3 H252255 5.721 6.385 21.420 -1.6234 0.0452 0.3449 47398TIP3 OH252256 0.803 6.321 18.317 0.0578 -0.4771 0.3080 47398TIP3 H152257 0.763 6.240 18.285 0.7979 -1.6441 2.1997 47398TIP3 H252258 0.749 6.347 18.391 0.9321 -0.2967 0.8971 47399TIP3 OH252259 9.093 6.426 22.426 -0.5960 -0.0661 0.4464 47399TIP3 H152260 9.043 6.347 22.406 -1.9839 0.8986 -0.0609 47399TIP3 H252261 9.178 6.413 22.383 -1.2676 -0.7428 -0.7266 47400TIP3 OH252262 5.393 7.443 2.939 -0.0950 -0.1848 0.1170 47400TIP3 H152263 5.370 7.536 2.941 1.6436 0.2629 1.7531 47400TIP3 H252264 5.330 7.402 2.997 -0.9015 -0.0712 -0.6476 47401TIP3 OH252265 10.422 4.175 20.456 0.7719 0.2886 -0.0285 47401TIP3 H152266 10.508 4.135 20.474 0.7047 0.3288 0.3893 47401TIP3 H252267 10.426 4.260 20.500 -0.1447 -0.4441 1.5685 47402TIP3 OH252268 7.882 8.267 21.713 0.1682 -0.2760 0.0906 47402TIP3 H152269 7.845 8.335 21.769 -3.9529 -0.4043 -2.0907 47402TIP3 H252270 7.841 8.186 21.744 0.7390 -0.9125 -0.7659 47403TIP3 OH252271 8.065 3.864 0.249 0.3655 0.2836 0.3137 47403TIP3 H152272 8.044 3.843 0.340 2.6043 -1.1007 0.5966 47403TIP3 H252273 8.159 3.847 0.242 0.1546 -0.1354 -2.3912 47404TIP3 OH252274 7.058 1.866 1.082 -0.1350 -0.1755 -0.3458 47404TIP3 H152275 7.005 1.945 1.075 0.8416 0.5058 -0.2450 47404TIP3 H252276 7.148 1.896 1.072 0.3504 -1.0913 0.9056 47405TIP3 OH252277 3.620 7.516 3.203 0.2103 0.1622 0.6028 47405TIP3 H152278 3.553 7.455 3.173 1.9089 -3.1662 3.0358 47405TIP3 H252279 3.657 7.552 3.122 -0.9776 -1.9116 -0.9672 47406TIP3 OH252280 9.929 6.144 21.273 0.4512 0.5563 0.3136 47406TIP3 H152281 9.839 6.111 21.264 0.0137 1.2161 2.0104 47406TIP3 H252282 9.921 6.221 21.329 1.9023 1.5576 -0.7970 47407TIP3 OH252283 4.910 0.927 20.309 -0.0798 0.5629 -0.1510 47407TIP3 H152284 4.868 0.904 20.226 -0.4635 1.7292 -0.3089 47407TIP3 H252285 5.001 0.946 20.286 0.2530 -0.7381 -0.0135 47408TIP3 OH252286 10.677 4.409 1.653 0.5367 -0.0266 -0.0859 47408TIP3 H152287 10.638 4.456 1.578 0.3683 0.5357 0.3441 47408TIP3 H252288 10.603 4.364 1.694 0.5677 -0.0425 -0.0466 47409TIP3 OH252289 6.038 1.738 3.357 0.4797 -0.0129 -0.6255 47409TIP3 H152290 6.084 1.711 3.437 -1.9772 0.6065 1.1355 47409TIP3 H252291 6.054 1.831 3.350 0.6892 -0.0663 -0.8403 47410TIP3 OH252292 1.789 2.436 2.384 -0.5250 -0.0276 -0.0462 47410TIP3 H152293 1.875 2.478 2.379 -0.7228 0.3228 -0.5634 47410TIP3 H252294 1.737 2.496 2.438 -0.9780 0.7029 -1.2687 47411TIP3 OH252295 10.617 8.030 3.392 -0.2387 0.5039 0.0852 47411TIP3 H152296 10.611 8.072 3.478 -0.8818 -1.0648 0.8426 47411TIP3 H252297 10.711 8.019 3.378 -0.1523 -0.0783 1.0259 47412TIP3 OH252298 7.944 1.312 21.465 0.0527 -0.6241 0.1552 47412TIP3 H152299 8.039 1.304 21.453 0.1528 1.2785 -0.6406 47412TIP3 H252300 7.927 1.266 21.547 1.2182 -3.4351 -1.0511 47413TIP3 OH252301 11.539 8.769 1.167 0.3801 0.4970 -0.9627 47413TIP3 H152302 11.610 8.731 1.220 -0.1471 1.4057 0.4790 47413TIP3 H252303 11.582 8.839 1.118 0.6695 0.4261 -0.8205 47414TIP3 OH252304 11.321 3.120 20.915 -0.1209 -0.1121 0.2546 47414TIP3 H152305 11.311 3.199 20.861 -0.7448 0.0502 0.6066 47414TIP3 H252306 11.406 3.084 20.888 1.1364 1.7308 1.4365 47415TIP3 OH252307 3.439 6.980 20.236 -0.3163 0.1481 -0.2617 47415TIP3 H152308 3.506 7.041 20.204 1.5918 -1.6744 0.0871 47415TIP3 H252309 3.420 6.924 20.162 -0.0199 -0.5507 0.1796 47416TIP3 OH252310 11.300 11.429 21.326 -0.0162 0.1989 -0.3153 47416TIP3 H152311 11.323 11.458 21.414 -1.5873 -2.4621 1.1100 47416TIP3 H252312 11.210 11.462 21.313 -0.5934 -1.1782 0.0124 47417TIP3 OH252313 9.501 9.834 2.054 -0.6746 0.2652 0.1597 47417TIP3 H152314 9.495 9.753 2.105 -0.6886 -1.6620 -2.6554 47417TIP3 H252315 9.584 9.826 2.007 0.4141 3.0125 1.4474 47418TIP3 OH252316 2.778 11.141 21.458 0.0724 -0.2321 0.2253 47418TIP3 H152317 2.749 11.064 21.411 -0.7875 -0.0465 0.4476 47418TIP3 H252318 2.791 11.111 21.548 -1.7175 0.1868 0.6638 47419TIP3 OH252319 6.458 7.400 1.914 -0.1031 -0.2861 0.1419 47419TIP3 H152320 6.538 7.354 1.941 -0.8444 -0.3539 2.4437 47419TIP3 H252321 6.487 7.459 1.845 1.8037 -0.7827 0.4471 47420TIP3 OH252322 5.098 8.493 2.028 -0.5711 -1.2040 -0.1263 47420TIP3 H152323 5.052 8.518 2.108 0.4023 -0.7171 0.2999 47420TIP3 H252324 5.070 8.558 1.963 0.4100 -0.1532 0.4522 47421TIP3 OH252325 5.884 1.821 2.083 0.1338 -0.7107 -0.0651 47421TIP3 H152326 5.805 1.874 2.093 -0.0634 -1.1372 0.6609 47421TIP3 H252327 5.928 1.828 2.167 0.1138 -1.6941 0.0349 47422TIP3 OH252328 3.112 9.808 2.780 -1.4556 -0.3600 0.7570 47422TIP3 H152329 3.132 9.836 2.869 0.5922 0.0790 0.2249 47422TIP3 H252330 3.086 9.887 2.735 -1.2851 -0.3512 0.6715 47423TIP3 OH252331 3.751 8.591 21.214 0.2949 -0.0465 0.5565 47423TIP3 H152332 3.778 8.522 21.274 1.0211 -0.0877 0.1911 47423TIP3 H252333 3.655 8.588 21.216 0.3161 -0.5353 1.1433 47424TIP3 OH252334 8.099 10.692 0.591 -0.2461 -0.0823 -0.0574 47424TIP3 H152335 8.136 10.656 0.511 1.0426 -1.3199 1.0331 47424TIP3 H252336 8.040 10.623 0.623 0.9003 -0.5598 1.1391 47425TIP3 OH252337 7.597 9.764 2.778 0.3231 0.3950 0.0442 47425TIP3 H152338 7.543 9.687 2.764 0.8996 -0.5516 2.4530 47425TIP3 H252339 7.540 9.826 2.823 0.5790 0.3148 0.4888 47426TIP3 OH252340 9.650 6.979 20.792 -0.3741 0.3364 -0.0923 47426TIP3 H152341 9.563 7.003 20.825 0.1089 1.0450 0.7128 47426TIP3 H252342 9.651 6.884 20.794 -0.6020 0.3479 1.3325 47427TIP3 OH252343 6.314 0.254 1.950 0.5578 -0.4323 -0.1445 47427TIP3 H152344 6.221 0.243 1.972 -0.0151 0.7489 -1.7384 47427TIP3 H252345 6.360 0.198 2.012 -1.1155 0.0029 1.6301 47428TIP3 OH252346 5.164 2.702 20.575 -0.7926 0.3299 -0.1182 47428TIP3 H152347 5.204 2.696 20.662 -3.2943 -0.7891 1.0392 47428TIP3 H252348 5.169 2.614 20.539 0.3895 0.8212 -1.2440 47429TIP3 OH252349 7.488 1.246 21.326 -0.6264 -0.0918 0.3749 47429TIP3 H152350 7.500 1.151 21.325 -2.1591 -0.3349 -2.0793 47429TIP3 H252351 7.395 1.259 21.308 0.0443 1.8683 -2.2695 47430TIP3 OH252352 6.257 2.192 -0.002 -0.5097 -0.2098 0.4191 47430TIP3 H152353 6.246 2.172 0.091 1.7397 0.9533 1.0080 47430TIP3 H252354 6.227 2.283 -0.010 0.8106 0.2475 0.3911 47431TIP3 OH252355 1.558 9.765 2.345 -0.3274 -0.6263 0.1021 47431TIP3 H152356 1.615 9.693 2.317 -1.4735 -1.9857 1.1531 47431TIP3 H252357 1.479 9.754 2.294 -0.5738 -0.2108 0.3907 47432TIP3 OH252358 4.737 4.481 20.213 -0.3817 -0.1259 -0.5382 47432TIP3 H152359 4.767 4.540 20.282 -0.9294 -0.6708 0.1796 47432TIP3 H252360 4.776 4.516 20.133 4.2189 -2.0808 0.5368 47433TIP3 OH252361 9.915 3.865 19.511 0.1937 -0.1452 0.0073 47433TIP3 H152362 9.928 3.951 19.471 0.2875 0.2002 0.7611 47433TIP3 H252363 9.900 3.884 19.604 -0.5608 -0.8857 0.0533 47434TIP3 OH252364 11.132 8.195 19.129 0.1806 -0.3500 -0.1764 47434TIP3 H152365 11.081 8.251 19.187 -1.6445 -0.7431 -1.3561 47434TIP3 H252366 11.201 8.252 19.094 -0.3639 0.5847 0.2570 47435TIP3 OH252367 1.124 7.783 3.170 0.6230 -0.4170 0.2749 47435TIP3 H152368 1.139 7.877 3.163 0.7193 -0.5239 -1.5484 47435TIP3 H252369 1.063 7.773 3.243 -1.2990 1.2976 -0.9792 47436TIP3 OH252370 10.576 6.003 2.727 -0.7103 -0.2138 0.2900 47436TIP3 H152371 10.586 6.004 2.823 -0.6393 -0.1035 0.2825 47436TIP3 H252372 10.483 6.017 2.712 -0.7448 -0.3760 0.3465 47437TIP3 OH252373 5.348 8.780 21.843 -0.5692 0.2227 -0.2650 47437TIP3 H152374 5.286 8.714 21.874 -0.7276 1.0142 1.1960 47437TIP3 H252375 5.306 8.863 21.863 0.9861 0.7800 0.8969 47438TIP3 OH252376 2.914 9.290 2.872 0.1573 -0.5631 -0.3608 47438TIP3 H152377 2.907 9.260 2.782 0.7122 3.4296 -1.9196 47438TIP3 H252378 2.823 9.308 2.898 0.1670 0.6757 -1.1096 47439TIP3 OH252379 8.807 3.709 14.831 -0.1331 0.1545 0.1201 47439TIP3 H152380 8.770 3.621 14.840 -0.0894 -0.1239 -1.8539 47439TIP3 H252381 8.901 3.696 14.831 -0.1212 0.2395 0.1465 47440TIP3 OH252382 1.159 9.320 19.371 -0.0220 -0.0006 0.0315 47440TIP3 H152383 1.155 9.412 19.343 1.0725 -0.4719 -1.9055 47440TIP3 H252384 1.199 9.323 19.458 1.0454 1.3079 -0.4724 47441TIP3 OH252385 0.084 9.067 21.763 -0.4115 0.1262 -0.1133 47441TIP3 H152386 0.063 9.083 21.855 -2.7326 -1.2721 -0.2917 47441TIP3 H252387 0.167 9.019 21.765 -0.4358 0.1001 1.2618 47442TIP3 OH252388 10.441 9.698 0.851 0.3977 -0.1183 0.3887 47442TIP3 H152389 10.422 9.604 0.855 1.1767 -0.4260 -1.5606 47442TIP3 H252390 10.360 9.741 0.877 -1.0283 -1.3697 -1.6757 47443TIP3 OH252391 0.095 10.717 19.527 -0.2326 -0.3149 -0.3302 47443TIP3 H152392 0.030 10.787 19.526 0.7565 0.7510 -3.7520 47443TIP3 H252393 0.045 10.638 19.548 -2.4049 0.6344 -1.6002 47444TIP3 OH252394 11.531 1.050 1.340 0.5597 0.8565 0.0709 47444TIP3 H152395 11.616 1.005 1.336 0.0309 -0.1834 0.1069 47444TIP3 H252396 11.496 1.026 1.426 0.0036 0.8528 -0.1559 47445TIP3 OH252397 4.534 7.938 13.011 -0.3728 -0.2371 -0.3595 47445TIP3 H152398 4.605 8.001 12.994 -0.2144 -0.0642 0.8471 47445TIP3 H252399 4.476 7.948 12.937 0.5339 0.0984 -1.0494 47446TIP3 OH252400 9.956 3.935 2.161 0.1116 -0.0736 -0.3673 47446TIP3 H152401 9.870 3.925 2.203 0.6703 -1.3755 0.5232 47446TIP3 H252402 9.960 4.027 2.136 -1.6259 -0.0346 -0.6114 47447TIP3 OH252403 5.050 11.352 1.078 -0.5605 -0.5160 0.2338 47447TIP3 H152404 5.065 11.443 1.052 -1.2677 -0.5667 -0.3581 47447TIP3 H252405 5.104 11.341 1.157 -1.6839 0.8900 1.2570 47448TIP3 OH252406 10.443 6.129 20.999 0.4861 -0.5367 -0.0487 47448TIP3 H152407 10.423 6.179 20.920 -1.9700 1.0088 1.4196 47448TIP3 H252408 10.512 6.180 21.042 -1.9023 1.8067 1.3700 47449TIP3 OH252409 11.425 6.572 19.665 -0.2583 -0.4466 0.5802 47449TIP3 H152410 11.425 6.553 19.571 -2.0832 1.5206 0.1243 47449TIP3 H252411 11.476 6.653 19.673 -1.1707 0.0871 1.1068 47450TIP3 OH252412 6.376 6.707 21.065 -0.2534 -0.0298 0.7729 47450TIP3 H152413 6.336 6.793 21.078 -0.2950 0.3074 -1.2514 47450TIP3 H252414 6.470 6.725 21.059 0.0033 -0.4797 2.8288 47451TIP3 OH252415 6.336 1.003 20.631 -0.6020 0.3537 -0.2107 47451TIP3 H152416 6.309 1.088 20.667 -1.3518 -0.0756 0.2768 47451TIP3 H252417 6.295 0.999 20.545 -0.0743 0.7289 -0.4890 47452TIP3 OH252418 8.921 9.579 1.793 0.0049 -0.1046 -0.3543 47452TIP3 H152419 8.999 9.532 1.763 0.4829 0.5753 -0.2103 47452TIP3 H252420 8.895 9.633 1.719 -1.1902 -1.3613 -0.9012 47453TIP3 OH252421 2.505 1.256 0.245 -0.0079 0.5042 -0.2898 47453TIP3 H152422 2.582 1.291 0.290 -0.0067 0.0619 0.0729 47453TIP3 H252423 2.529 1.165 0.226 -0.3021 0.4708 -0.4988 47454TIP3 OH252424 5.980 8.260 0.485 0.1037 0.2141 -0.2026 47454TIP3 H152425 5.939 8.229 0.566 0.1900 0.0544 -0.2195 47454TIP3 H252426 5.952 8.197 0.418 0.8874 -0.2648 -0.0963 47455TIP3 OH252427 8.516 11.377 15.016 0.1942 0.6976 0.3505 47455TIP3 H152428 8.593 11.419 15.054 -0.1046 2.5927 -0.9795 47455TIP3 H252429 8.537 11.283 15.017 2.9519 1.1929 -0.8454 47456TIP3 OH252430 3.544 1.139 20.970 0.7432 -0.1957 0.6108 47456TIP3 H152431 3.460 1.141 21.015 0.4785 0.0838 0.1123 47456TIP3 H252432 3.552 1.051 20.935 0.6986 -0.2503 0.7413 47457TIP3 OH252433 9.216 5.389 3.088 -0.2787 -0.0945 0.2662 47457TIP3 H152434 9.238 5.478 3.116 -1.1259 0.4280 -0.6637 47457TIP3 H252435 9.134 5.398 3.040 0.1038 -1.2353 -0.6611 47458TIP3 OH252436 3.340 10.675 3.318 -0.0548 0.0973 0.8575 47458TIP3 H152437 3.404 10.635 3.258 1.8972 1.9272 1.5984 47458TIP3 H252438 3.321 10.606 3.382 -1.5925 -1.6379 -1.3171 47459TIP3 OH252439 6.833 0.138 1.110 -0.3544 -0.7745 0.1237 47459TIP3 H152440 6.796 0.084 1.180 -2.9756 0.6843 0.0188 47459TIP3 H252441 6.759 0.152 1.050 0.9786 0.6008 -1.2834 47460TIP3 OH252442 4.338 8.451 21.281 -0.0116 0.4678 0.1612 47460TIP3 H152443 4.312 8.516 21.216 -2.3562 -0.6373 -0.0917 47460TIP3 H252444 4.383 8.383 21.231 -0.1529 0.5049 -0.0157 47461TIP3 OH252445 8.560 7.934 20.897 -0.2787 0.1984 0.1818 47461TIP3 H152446 8.648 7.916 20.864 0.1519 -1.6334 2.1087 47461TIP3 H252447 8.502 7.915 20.823 0.7311 -2.1762 -0.0964 47462TIP3 OH252448 10.457 2.968 0.976 -0.1900 0.0282 0.4514 47462TIP3 H152449 10.456 2.952 1.071 -0.6719 0.9624 0.6212 47462TIP3 H252450 10.461 2.881 0.937 0.3914 -0.3615 1.3308 47463TIP3 OH252451 10.319 7.510 0.645 -0.6054 -0.2013 -0.2815 47463TIP3 H152452 10.346 7.468 0.727 -1.2735 -0.9867 -0.4598 47463TIP3 H252453 10.355 7.599 0.652 0.3108 -0.5978 0.3662 47464TIP3 OH252454 4.997 5.285 21.695 0.5274 -0.0475 -0.0227 47464TIP3 H152455 4.975 5.370 21.659 0.6904 -0.2905 -0.7129 47464TIP3 H252456 4.940 5.224 21.648 2.1403 -0.6072 -1.3510 47465TIP3 OH252457 0.208 0.460 21.757 -0.0132 -0.1098 -0.3714 47465TIP3 H152458 0.235 0.494 21.671 0.0659 -0.8984 -0.6711 47465TIP3 H252459 0.250 0.374 21.763 -2.2580 -1.3207 -0.7793 47466TIP3 OH252460 8.112 8.129 0.684 -0.1484 -0.3483 0.0959 47466TIP3 H152461 8.071 8.046 0.709 1.1547 -1.4818 -1.2685 47466TIP3 H252462 8.196 8.102 0.645 0.3912 1.6385 -0.1978 47467TIP3 OH252463 0.634 4.066 20.568 -0.1637 -0.2503 -0.4388 47467TIP3 H152464 0.556 4.115 20.543 -0.7180 -0.3774 0.9864 47467TIP3 H252465 0.677 4.121 20.633 -0.0985 -1.0551 0.2153 47468TIP3 OH252466 9.567 3.700 0.998 0.6025 -0.4813 -0.2189 47468TIP3 H152467 9.541 3.720 0.908 -0.2118 0.3918 0.1907 47468TIP3 H252468 9.650 3.652 0.989 0.8838 0.1885 -1.3972 47469TIP3 OH252469 4.376 4.892 2.766 -0.4714 0.0549 -0.7655 47469TIP3 H152470 4.353 4.962 2.705 0.4944 -0.4617 -1.7545 47469TIP3 H252471 4.429 4.831 2.714 0.6951 -0.2223 0.6843 47470TIP3 OH252472 7.218 8.696 21.508 0.5648 -0.4254 -0.5381 47470TIP3 H152473 7.216 8.704 21.603 1.2872 -0.3654 -0.5199 47470TIP3 H252474 7.131 8.663 21.485 -1.4981 4.0409 -0.3135 47471TIP3 OH252475 5.834 7.428 22.327 -0.3140 0.1428 -0.2505 47471TIP3 H152476 5.821 7.333 22.326 0.1674 0.0467 1.0459 47471TIP3 H252477 5.900 7.442 22.395 -0.8601 1.4697 0.0149 47472TIP3 OH252478 11.534 5.786 1.966 -0.0304 -0.1653 0.3891 47472TIP3 H152479 11.519 5.880 1.960 0.4897 -0.0787 0.4046 47472TIP3 H252480 11.620 5.773 1.926 -0.0552 -0.6166 0.4800 47473TIP3 OH252481 11.196 8.523 21.410 -0.1173 0.1962 0.2784 47473TIP3 H152482 11.115 8.486 21.375 0.3385 -1.9472 1.3121 47473TIP3 H252483 11.261 8.511 21.341 -0.4520 1.1331 -0.2193 47474TIP3 OH252484 3.889 9.686 20.238 0.7254 -0.2074 0.4485 47474TIP3 H152485 3.881 9.591 20.253 1.9717 -0.6293 -1.2728 47474TIP3 H252486 3.976 9.708 20.269 -0.2828 0.8604 2.7839 47475TIP3 OH252487 8.627 1.034 20.351 0.3318 -0.8000 -0.1924 47475TIP3 H152488 8.534 1.015 20.342 0.4735 -1.1851 -1.0058 47475TIP3 H252489 8.669 0.947 20.355 0.7171 -0.6476 -0.7023 47476TIP3 OH252490 5.813 7.648 18.165 -0.2846 0.5284 -0.2552 47476TIP3 H152491 5.783 7.576 18.221 0.5379 0.6538 0.3761 47476TIP3 H252492 5.873 7.698 18.221 0.3262 0.8307 -1.1595 47477TIP3 OH252493 0.198 8.062 0.964 0.2402 0.2709 -0.3101 47477TIP3 H152494 0.271 8.118 0.938 0.9818 -0.9657 -1.0066 47477TIP3 H252495 0.239 7.995 1.020 -0.6111 0.3767 0.4642 47478TIP3 OH252496 9.672 5.626 22.340 0.4891 -0.3380 0.6610 47478TIP3 H152497 9.759 5.657 22.312 0.7155 -0.4966 1.1758 47478TIP3 H252498 9.646 5.688 22.408 -0.7076 0.9270 -0.8773 47479TIP3 OH252499 0.961 5.118 19.599 -0.0671 0.4750 -0.1108 47479TIP3 H152500 0.970 5.121 19.503 1.2033 0.6340 0.0067 47479TIP3 H252501 0.951 5.210 19.624 -2.1741 0.3358 -0.2137 47480TIP3 OH252502 4.233 8.668 21.141 -0.1641 -0.0181 -0.1483 47480TIP3 H152503 4.145 8.687 21.107 0.3409 0.8846 -0.9871 47480TIP3 H252504 4.254 8.743 21.196 1.0160 0.9366 -1.8311 47481TIP3 OH252505 8.500 5.163 1.929 0.1465 -0.3651 -0.2907 47481TIP3 H152506 8.460 5.250 1.928 0.5850 -0.1733 -1.0889 47481TIP3 H252507 8.440 5.109 1.878 -1.8052 -1.3146 2.7106 47482TIP3 OH252508 10.807 7.924 19.797 0.0055 0.4658 0.0926 47482TIP3 H152509 10.874 7.890 19.856 -0.7940 1.1178 1.4178 47482TIP3 H252510 10.775 7.847 19.749 1.5195 0.1189 -0.4089 47483TIP3 OH252511 9.561 4.006 19.182 -0.0613 0.2511 -0.4356 47483TIP3 H152512 9.651 4.009 19.151 0.3749 -0.1443 0.7376 47483TIP3 H252513 9.515 3.949 19.120 0.3814 0.7932 -1.2803 47484TIP3 OH252514 4.317 9.631 3.022 -0.5627 -0.5196 0.3464 47484TIP3 H152515 4.279 9.549 3.055 -0.7215 -0.4648 0.3006 47484TIP3 H252516 4.324 9.687 3.098 0.7994 -1.0455 0.6397 47485TIP3 OH252517 5.109 5.315 1.328 -0.1356 -0.1083 0.2290 47485TIP3 H152518 5.061 5.277 1.402 0.9981 0.3881 1.2603 47485TIP3 H252519 5.064 5.281 1.250 -1.0333 -1.0797 1.1328 47486TIP3 OH252520 8.317 9.994 2.500 -0.1460 0.0682 -0.0563 47486TIP3 H152521 8.314 9.911 2.548 0.5800 0.1226 0.0931 47486TIP3 H252522 8.243 10.044 2.534 -1.7208 -1.2165 -1.4607 47487TIP3 OH252523 10.151 0.702 21.626 -0.3172 -0.4020 -0.4981 47487TIP3 H152524 10.057 0.709 21.613 -0.4649 -0.3386 0.5012 47487TIP3 H252525 10.171 0.611 21.604 -0.5486 -0.3236 -1.0453 47488TIP3 OH252526 9.032 7.497 20.206 0.3013 0.0358 0.3069 47488TIP3 H152527 9.099 7.458 20.150 -0.7295 1.3305 -1.9477 47488TIP3 H252528 9.003 7.424 20.261 1.9296 -1.0992 -0.2275 47489TIP3 OH252529 1.053 7.580 22.239 -0.0615 0.4158 0.0170 47489TIP3 H152530 1.007 7.626 22.309 -0.7075 1.6269 -1.1518 47489TIP3 H252531 1.144 7.609 22.248 -0.0753 0.3125 0.5347 47490TIP3 OH252532 9.554 11.365 -0.038 0.1436 -0.1148 0.1982 47490TIP3 H152533 9.538 11.421 0.038 0.5297 0.3242 -0.0388 47490TIP3 H252534 9.579 11.280 -0.000 0.5190 0.1545 0.5582 47491TIP3 OH252535 7.685 7.470 19.734 -0.3043 -0.1210 0.6558 47491TIP3 H152536 7.737 7.532 19.684 -0.8821 0.5292 0.8389 47491TIP3 H252537 7.746 7.432 19.797 0.3337 -0.6490 -0.2559 47492TIP3 OH252538 8.299 11.010 2.081 0.6724 -0.5951 -0.8058 47492TIP3 H152539 8.271 10.974 2.165 2.1878 -1.2674 -0.5684 47492TIP3 H252540 8.339 10.936 2.035 -0.5427 -0.3536 -2.3343 47493TIP3 OH252541 10.111 11.154 20.729 0.2695 -0.0844 0.1711 47493TIP3 H152542 10.151 11.215 20.790 0.9425 -0.8442 0.5095 47493TIP3 H252543 10.019 11.180 20.725 0.5674 1.0165 0.2059 47494TIP3 OH252544 3.818 8.167 18.822 -0.4274 -0.3929 0.2178 47494TIP3 H152545 3.783 8.096 18.769 -0.9697 0.1695 -0.2028 47494TIP3 H252546 3.888 8.204 18.768 0.0453 -0.7782 0.5571 47495TIP3 OH252547 0.263 1.954 20.630 -0.2514 -0.7277 -0.4712 47495TIP3 H152548 0.335 2.017 20.624 -1.1670 0.2036 -3.2065 47495TIP3 H252549 0.197 1.998 20.683 0.6937 -1.1378 1.1159 47496TIP3 OH252550 1.203 8.934 0.908 -0.0282 0.2771 -0.3297 47496TIP3 H152551 1.208 9.000 0.977 0.6286 -0.6129 0.4998 47496TIP3 H252552 1.207 8.851 0.954 2.6634 -0.3687 -1.5680 47497TIP3 OH252553 2.338 1.971 2.432 0.0699 0.3829 0.2939 47497TIP3 H152554 2.252 1.938 2.457 -0.1234 -0.9031 -1.8394 47497TIP3 H252555 2.396 1.945 2.504 -0.8439 -1.1262 0.5147 47498TIP3 OH252556 10.168 1.468 22.144 0.1456 -0.1447 -0.2284 47498TIP3 H152557 10.208 1.498 22.062 0.8400 -0.4989 -0.0201 47498TIP3 H252558 10.119 1.545 22.175 -0.8202 -0.2580 -1.3931 47499TIP3 OH252559 10.320 5.531 3.240 -0.1336 0.3234 0.1368 47499TIP3 H152560 10.337 5.568 3.326 0.7786 1.1031 -0.3623 47499TIP3 H252561 10.343 5.439 3.248 0.3241 0.4778 0.6131 47500TIP3 OH252562 3.460 2.878 19.451 -0.4847 -0.5784 -0.1185 47500TIP3 H152563 3.431 2.969 19.451 0.1627 -0.3626 0.4734 47500TIP3 H252564 3.396 2.833 19.397 -0.7558 0.2467 -0.5068 47501TIP3 OH252565 8.012 11.209 1.166 0.0193 -0.1763 0.8381 47501TIP3 H152566 7.973 11.296 1.157 1.3436 0.2933 -1.0297 47501TIP3 H252567 7.938 11.149 1.159 -0.5518 0.6946 -2.1566 47502TIP3 OH252568 6.664 8.345 20.955 -0.9150 -0.1863 -0.0268 47502TIP3 H152569 6.572 8.365 20.936 -0.8041 1.0293 0.6030 47502TIP3 H252570 6.709 8.429 20.945 -0.0551 -0.5486 0.7150 47503TIP3 OH252571 0.917 5.936 1.857 -0.0920 -0.3339 0.2282 47503TIP3 H152572 0.997 5.920 1.907 1.5298 -0.4169 -2.2453 47503TIP3 H252573 0.911 6.032 1.852 -0.9872 -0.2844 1.5800 47504TIP3 OH252574 8.349 7.155 21.477 -0.1352 0.2779 0.3254 47504TIP3 H152575 8.418 7.213 21.446 0.4933 -0.7549 -0.2619 47504TIP3 H252576 8.394 7.073 21.497 -0.9650 0.0685 1.3897 47505TIP3 OH252577 11.430 4.272 2.637 0.0714 -0.3062 0.0866 47505TIP3 H152578 11.504 4.326 2.610 0.3145 -0.8256 -0.2934 47505TIP3 H252579 11.457 4.233 2.720 -0.1036 0.1517 0.3598 47506TIP3 OH252580 3.199 9.661 20.371 -0.3357 -0.5186 -0.2534 47506TIP3 H152581 3.133 9.598 20.340 -1.4263 0.3383 0.2314 47506TIP3 H252582 3.249 9.684 20.293 0.4808 -2.4198 -0.3291 47507TIP3 OH252583 9.826 4.948 21.478 0.3053 0.1518 -0.0424 47507TIP3 H152584 9.878 4.944 21.398 0.3987 -2.2847 0.0403 47507TIP3 H252585 9.767 5.022 21.466 -0.6755 -0.9677 -3.0108 47508TIP3 OH252586 4.448 6.354 0.241 0.2707 0.3055 0.4873 47508TIP3 H152587 4.460 6.426 0.179 1.7140 1.2613 1.8002 47508TIP3 H252588 4.405 6.393 0.317 -0.5060 -0.6102 0.5423 47509TIP3 OH252589 8.308 5.734 20.697 -0.5757 -0.1793 0.2565 47509TIP3 H152590 8.351 5.798 20.754 -0.0202 0.6705 -1.0893 47509TIP3 H252591 8.219 5.768 20.687 -0.6571 -0.2979 0.5652 47510TIP3 OH252592 10.678 4.116 21.065 -0.1954 0.1073 -0.0747 47510TIP3 H152593 10.664 4.034 21.018 -1.2469 -0.4294 1.1001 47510TIP3 H252594 10.704 4.089 21.153 -2.1803 0.9301 0.8430 47511TIP3 OH252595 10.807 9.232 19.391 0.1523 0.2668 0.7380 47511TIP3 H152596 10.817 9.179 19.312 -0.3222 -1.0179 1.5229 47511TIP3 H252597 10.878 9.203 19.449 0.6599 1.3804 0.7162 47512TIP3 OH252598 0.112 9.048 20.084 0.3709 -0.0513 0.4161 47512TIP3 H152599 0.108 9.139 20.114 -2.0931 0.0711 -0.0859 47512TIP3 H252600 0.089 9.053 19.991 0.6191 -1.1422 0.2872 47513TIP3 OH252601 2.380 4.879 2.970 -0.2209 -0.0646 0.0503 47513TIP3 H152602 2.299 4.831 2.957 -0.4270 -0.1155 1.3430 47513TIP3 H252603 2.405 4.860 3.061 0.7758 0.6322 -0.0554 47514TIP3 OH252604 0.897 0.282 0.341 0.2066 0.0878 -0.2487 47514TIP3 H152605 0.829 0.306 0.404 0.3603 0.7234 -0.3145 47514TIP3 H252606 0.859 0.303 0.255 0.3932 0.2169 -0.3009 47515TIP3 OH252607 4.459 8.477 21.735 -0.4143 -0.0153 -0.3753 47515TIP3 H152608 4.391 8.488 21.802 -1.8421 -2.8493 -1.1869 47515TIP3 H252609 4.535 8.524 21.769 -2.6797 3.2478 0.6488 47516TIP3 OH252610 1.370 8.664 2.295 0.0585 -0.5648 0.0447 47516TIP3 H152611 1.421 8.633 2.370 -0.3936 -1.4961 -0.0274 47516TIP3 H252612 1.415 8.627 2.219 -0.3205 -0.8177 -0.0586 47517TIP3 OH252613 7.645 8.850 21.325 0.1558 0.2357 0.1534 47517TIP3 H152614 7.645 8.855 21.421 0.0969 -0.2504 0.1824 47517TIP3 H252615 7.565 8.801 21.304 0.2257 0.2476 -0.1412 47518TIP3 OH252616 0.833 0.288 19.957 0.2362 -0.5749 0.4682 47518TIP3 H152617 0.738 0.278 19.963 0.0805 0.9123 0.8129 47518TIP3 H252618 0.867 0.228 20.023 -0.6505 1.2109 2.7237 47519TIP3 OH252619 6.305 7.740 2.660 0.3026 0.7314 -0.0849 47519TIP3 H152620 6.374 7.769 2.720 1.0334 1.2657 -1.1445 47519TIP3 H252621 6.224 7.751 2.710 1.0083 -0.4522 1.3935 47520TIP3 OH252622 1.261 4.363 22.194 -0.2333 -0.0961 0.6938 47520TIP3 H152623 1.271 4.458 22.205 -1.7583 0.2602 -0.6244 47520TIP3 H252624 1.172 4.345 22.223 -1.3532 -0.4370 -2.5687 47521TIP3 OH252625 6.397 3.298 21.869 0.1223 0.6450 0.1382 47521TIP3 H152626 6.353 3.219 21.839 1.5244 0.1359 -0.6819 47521TIP3 H252627 6.382 3.362 21.799 -0.3483 0.8611 0.4366 47522TIP3 OH252628 4.897 -0.006 22.186 0.4935 0.1379 0.0143 47522TIP3 H152629 4.904 0.052 22.261 -0.1313 0.3672 -0.0969 47522TIP3 H252630 4.893 0.052 22.110 -3.0392 0.1661 0.0729 47523TIP3 OH252631 6.942 9.126 19.806 0.2040 0.2431 0.6959 47523TIP3 H152632 6.898 9.149 19.724 1.0672 2.2737 0.7501 47523TIP3 H252633 7.031 9.104 19.780 0.5827 1.2477 1.1037 47524TIP3 OH252634 1.676 5.469 3.756 0.1849 -0.6043 0.2428 47524TIP3 H152635 1.654 5.426 3.673 -0.6204 1.0357 -0.4437 47524TIP3 H252636 1.596 5.515 3.781 0.9740 0.4137 0.9668 47525TIP3 OH252637 4.836 5.784 22.267 0.1712 0.2083 -0.3089 47525TIP3 H152638 4.838 5.828 22.352 0.2222 -0.3937 0.0104 47525TIP3 H252639 4.914 5.815 22.222 0.3222 0.2753 -0.0029 47526TIP3 OH252640 10.701 0.902 19.513 0.1632 0.1697 0.0855 47526TIP3 H152641 10.679 0.984 19.559 1.4081 -1.0451 3.1076 47526TIP3 H252642 10.796 0.892 19.526 -0.0388 -1.9761 0.2570 47527TIP3 OH252643 1.748 9.123 2.821 -0.3069 0.0710 -0.3343 47527TIP3 H152644 1.822 9.137 2.880 -0.8354 -1.4526 0.7550 47527TIP3 H252645 1.768 9.177 2.744 1.1575 0.8922 0.5805 47528TIP3 OH252646 1.859 10.011 0.134 0.3165 0.0697 -0.2169 47528TIP3 H152647 1.910 10.060 0.199 -1.8160 0.4623 1.2782 47528TIP3 H252648 1.924 9.965 0.082 2.2210 1.3389 0.9103 47529TIP3 OH252649 3.442 8.634 19.771 -0.0585 0.3549 0.1832 47529TIP3 H152650 3.457 8.715 19.819 -1.9084 0.6115 0.3803 47529TIP3 H252651 3.403 8.575 19.836 0.9213 -0.5820 -0.0534 47530TIP3 OH252652 7.985 5.152 20.869 0.3465 -0.0027 0.1412 47530TIP3 H152653 8.008 5.194 20.786 -2.1422 2.3961 0.5471 47530TIP3 H252654 7.924 5.082 20.844 -0.8784 1.1045 -0.0642 47531TIP3 OH252655 6.381 9.255 1.722 -0.0372 0.1686 0.2491 47531TIP3 H152656 6.458 9.282 1.773 -0.9342 -0.0600 1.7891 47531TIP3 H252657 6.325 9.211 1.786 -0.6478 -1.2796 -1.2342 47532TIP3 OH252658 9.484 0.298 3.839 0.0451 -0.7168 -0.4339 47532TIP3 H152659 9.563 0.349 3.857 -0.3336 0.3103 -1.5618 47532TIP3 H252660 9.509 0.208 3.858 1.2794 -0.3309 -0.1232 47533TIP3 OH252661 11.057 7.100 20.504 0.2459 0.2539 -0.0159 47533TIP3 H152662 11.114 7.048 20.447 -0.1107 -0.4333 0.2521 47533TIP3 H252663 11.047 7.047 20.583 -2.9079 -0.9280 -1.0538 47534TIP3 OH252664 10.037 1.469 2.324 -0.2172 -0.0011 -0.1291 47534TIP3 H152665 10.060 1.550 2.278 1.9758 0.1934 1.1881 47534TIP3 H252666 10.112 1.411 2.308 -1.3812 -1.4986 -0.3424 47535TIP3 OH252667 1.048 6.530 19.800 0.1852 0.2945 -0.5826 47535TIP3 H152668 1.139 6.505 19.812 0.7898 1.5471 -2.2033 47535TIP3 H252669 1.015 6.471 19.732 -0.5242 -0.7710 0.6413 47536TIP3 OH252670 9.531 9.061 2.673 0.0687 0.2863 -0.7304 47536TIP3 H152671 9.451 9.010 2.685 1.0035 -1.0140 0.1663 47536TIP3 H252672 9.500 9.152 2.663 -1.5117 -0.2028 -0.5667 47537TIP3 OH252673 10.641 1.833 21.892 -0.1626 0.4830 0.2029 47537TIP3 H152674 10.601 1.784 21.965 -0.1553 -0.3009 -0.3060 47537TIP3 H252675 10.695 1.899 21.935 0.5238 -0.5149 0.9407 47538TIP3 OH252676 4.360 10.326 21.299 -0.3816 0.6572 0.1540 47538TIP3 H152677 4.385 10.235 21.284 -1.3804 0.3330 0.3577 47538TIP3 H252678 4.442 10.375 21.292 0.2189 -0.2899 0.3388 47539TIP3 OH252679 4.968 3.042 21.570 0.2269 0.2036 -0.3905 47539TIP3 H152680 4.901 3.070 21.633 -0.3709 0.2573 -1.0299 47539TIP3 H252681 4.977 2.948 21.585 -0.0371 0.1853 -0.3323 47540TIP3 OH252682 4.759 8.587 19.793 0.2027 -0.0825 0.6906 47540TIP3 H152683 4.852 8.581 19.817 0.2599 0.9445 0.8047 47540TIP3 H252684 4.759 8.630 19.707 -0.1453 -0.5058 0.4804 47541TIP3 OH252685 5.749 3.941 21.398 0.3298 0.5241 -0.1312 47541TIP3 H152686 5.667 3.947 21.447 0.4039 0.3607 0.0167 47541TIP3 H252687 5.740 3.861 21.346 0.8928 -0.1992 0.8331 47542TIP3 OH252688 3.359 5.577 19.312 -0.6409 0.3195 0.0586 47542TIP3 H152689 3.426 5.609 19.251 -0.8987 1.5408 0.3968 47542TIP3 H252690 3.304 5.520 19.259 -0.7258 1.1843 -0.8204 47543TIP3 OH252691 1.572 3.867 1.695 0.7316 0.3475 -0.1637 47543TIP3 H152692 1.614 3.814 1.627 0.8421 -0.3358 0.4374 47543TIP3 H252693 1.577 3.815 1.774 -1.4734 0.1152 -0.0942 47544TIP3 OH252694 3.767 9.072 21.703 0.1277 -0.0543 0.4453 47544TIP3 H152695 3.746 9.088 21.795 0.1435 0.3821 0.3762 47544TIP3 H252696 3.730 9.147 21.657 1.3717 0.4759 0.2606 47545TIP3 OH252697 4.729 0.677 2.316 -0.1102 -0.0402 -0.0529 47545TIP3 H152698 4.791 0.614 2.279 2.7634 2.7576 -0.4927 47545TIP3 H252699 4.692 0.632 2.392 0.7911 -2.6485 -1.0420 47546TIP3 OH252700 8.675 10.106 19.460 -0.2845 -0.1144 0.1728 47546TIP3 H152701 8.749 10.163 19.481 -0.7473 1.2047 -1.5129 47546TIP3 H252702 8.637 10.083 19.545 -0.4586 2.6460 0.9407 47547TIP3 OH252703 0.778 8.878 18.787 -0.2601 0.8942 0.0276 47547TIP3 H152704 0.827 8.804 18.822 1.2630 0.8646 -1.9900 47547TIP3 H252705 0.728 8.842 18.713 -0.2367 1.6768 -0.3832 47548TIP3 OH252706 0.525 4.810 21.919 -0.5721 0.0152 0.4716 47548TIP3 H152707 0.454 4.754 21.888 0.4622 -1.0096 -0.1326 47548TIP3 H252708 0.581 4.751 21.970 1.7150 -0.1330 -1.9532 47549TIP3 OH252709 4.262 9.838 3.180 0.5406 -0.1502 0.0256 47549TIP3 H152710 4.313 9.852 3.260 0.6832 -1.5551 0.2114 47549TIP3 H252711 4.253 9.925 3.141 3.5193 0.1165 -0.2731 47550TIP3 OH252712 4.690 7.066 1.561 -0.1471 -0.2780 -0.2345 47550TIP3 H152713 4.597 7.076 1.583 0.1728 1.1913 0.5655 47550TIP3 H252714 4.732 7.144 1.599 1.6775 -1.7473 0.9284 47551TIP3 OH252715 2.931 7.377 1.963 0.4420 -0.0906 0.1519 47551TIP3 H152716 2.885 7.300 1.931 1.2078 -0.6932 0.4904 47551TIP3 H252717 2.930 7.368 2.059 -1.2283 1.3503 0.3334 47552TIP3 OH252718 7.150 10.556 21.558 -0.0304 -0.0909 -0.2986 47552TIP3 H152719 7.203 10.491 21.604 0.0708 0.5678 0.5276 47552TIP3 H252720 7.060 10.530 21.578 -0.0806 -1.4534 -2.0352 47553TIP3 OH252721 0.557 9.547 22.402 -0.0670 0.2237 -0.4884 47553TIP3 H152722 0.470 9.586 22.406 -0.0039 0.5983 -2.1448 47553TIP3 H252723 0.599 9.588 22.326 1.3405 -0.3810 -0.0699 47554TIP3 OH252724 0.217 5.120 18.889 -0.2400 0.6349 0.0507 47554TIP3 H152725 0.222 5.030 18.857 -2.0642 0.2840 0.6664 47554TIP3 H252726 0.180 5.170 18.817 0.7817 0.9175 -0.2932 47555TIP3 OH252727 5.682 1.324 0.128 0.1107 -0.1862 -0.6652 47555TIP3 H152728 5.709 1.232 0.136 -0.3121 -0.2889 -0.3792 47555TIP3 H252729 5.589 1.320 0.106 0.0501 0.1767 -0.4815 47556TIP3 OH252730 2.105 1.814 21.007 0.0976 0.0494 -0.3803 47556TIP3 H152731 2.195 1.845 21.020 0.9941 -1.6157 -2.1168 47556TIP3 H252732 2.114 1.719 21.001 -1.5646 -0.0419 -2.1347 47557TIP3 OH252733 7.665 6.661 21.991 0.0801 -0.0684 0.0872 47557TIP3 H152734 7.582 6.704 21.970 0.1613 -0.2997 -0.7427 47557TIP3 H252735 7.683 6.606 21.915 2.4677 2.1769 -1.1423 47558TIP3 OH252736 1.045 9.077 20.111 0.2462 0.8744 0.0706 47558TIP3 H152737 1.112 9.022 20.069 1.1711 0.2169 2.2290 47558TIP3 H252738 0.964 9.027 20.102 0.8041 -0.1971 0.7074 47559TIP3 OH252739 11.295 1.776 1.203 -0.7504 0.4883 -0.2787 47559TIP3 H152740 11.339 1.691 1.195 -1.1598 0.3997 -1.9501 47559TIP3 H252741 11.240 1.782 1.125 -3.1872 0.9252 1.3630 47560TIP3 OH252742 2.174 8.012 20.272 -0.3877 -0.1575 0.3461 47560TIP3 H152743 2.175 7.951 20.346 -0.7142 0.9406 1.2820 47560TIP3 H252744 2.183 7.956 20.195 -1.5299 -1.4782 1.1202 47561TIP3 OH252745 3.468 10.328 22.344 -0.4672 -0.3879 0.3201 47561TIP3 H152746 3.387 10.374 22.365 0.5329 0.9016 1.5841 47561TIP3 H252747 3.442 10.261 22.280 -2.5014 -0.0234 0.6902 47562TIP3 OH252748 0.929 7.881 18.837 0.4649 -0.0997 0.2204 47562TIP3 H152749 0.931 7.855 18.745 -1.3844 -0.7393 0.3212 47562TIP3 H252750 1.020 7.876 18.865 1.0856 0.2980 -1.6204 47563TIP3 OH252751 2.222 4.672 19.440 -0.1179 0.2987 -0.3285 47563TIP3 H152752 2.194 4.728 19.368 -0.2290 -1.0588 -1.3936 47563TIP3 H252753 2.311 4.701 19.460 -0.0683 0.6726 -1.0491 47564TIP3 OH252754 10.100 8.768 19.071 -0.4105 0.0613 -0.1890 47564TIP3 H152755 10.036 8.837 19.086 1.5787 1.7789 0.8506 47564TIP3 H252756 10.144 8.792 18.990 0.2672 0.0274 0.1589 47565TIP3 OH252757 1.559 6.034 3.116 -0.0163 0.0024 -0.5007 47565TIP3 H152758 1.637 6.078 3.082 0.5335 -0.3966 0.2185 47565TIP3 H252759 1.584 6.003 3.203 -0.9999 -0.0788 -0.2282 47566TIP3 OH252760 8.614 7.832 3.583 -0.2133 0.1666 -0.3656 47566TIP3 H152761 8.571 7.867 3.505 -2.1400 0.5407 0.8073 47566TIP3 H252762 8.701 7.873 3.582 0.1921 -0.5734 -2.7768 47567TIP3 OH252763 0.201 0.973 1.255 0.3304 0.0197 -0.3047 47567TIP3 H152764 0.202 1.017 1.170 -0.2606 0.8516 0.1005 47567TIP3 H252765 0.289 0.987 1.290 -0.0530 1.5743 0.1360 47568TIP3 OH252766 1.206 10.416 20.708 0.1495 -0.4543 -0.6014 47568TIP3 H152767 1.241 10.383 20.626 -0.4473 2.2196 -2.0675 47568TIP3 H252768 1.133 10.472 20.682 -0.7401 -0.3394 1.8513 47569TIP3 OH252769 11.533 1.817 19.663 0.6532 -0.3602 0.0498 47569TIP3 H152770 11.613 1.791 19.710 2.6060 0.5300 -2.5349 47569TIP3 H252771 11.528 1.912 19.675 0.4285 -0.3065 -0.4672 47570TIP3 OH252772 7.690 0.640 21.748 -0.4526 0.3861 -0.0863 47570TIP3 H152773 7.740 0.577 21.696 -0.1012 0.2843 0.3669 47570TIP3 H252774 7.656 0.588 21.821 1.6903 1.1224 1.5323 47571TIP3 OH252775 2.076 10.408 22.253 -0.0192 0.3404 0.3195 47571TIP3 H152776 2.102 10.417 22.345 -0.5883 1.0907 0.4213 47571TIP3 H252777 2.040 10.319 22.247 1.2070 -0.1895 0.4976 47572TIP3 OH252778 10.796 9.817 0.470 -0.0503 -0.7762 0.9549 47572TIP3 H152779 10.744 9.835 0.549 0.0673 1.4698 0.5708 47572TIP3 H252780 10.887 9.817 0.501 -0.0701 -1.2672 1.0295 47573TIP3 OH252781 3.373 2.715 20.243 0.1922 0.1980 0.7422 47573TIP3 H152782 3.444 2.779 20.251 0.4337 0.1015 -0.4385 47573TIP3 H252783 3.334 2.733 20.157 -2.2404 1.2676 1.9397 47574TIP3 OH252784 6.143 8.902 19.512 -0.0214 0.0953 -0.8647 47574TIP3 H152785 6.216 8.882 19.572 0.2821 0.8007 -0.9890 47574TIP3 H252786 6.069 8.919 19.570 -0.2459 -1.1412 -0.7464 47575TIP3 OH252787 0.140 8.853 21.140 0.0740 0.5187 -0.0752 47575TIP3 H152788 0.198 8.786 21.104 -1.2707 -0.5968 -0.2593 47575TIP3 H252789 0.110 8.817 21.223 -0.4789 0.9981 -0.0612 47576TIP3 OH252790 4.646 3.659 2.273 0.4350 0.0666 -0.6667 47576TIP3 H152791 4.634 3.654 2.368 0.3644 1.7919 -0.5540 47576TIP3 H252792 4.569 3.616 2.237 0.7325 -1.1116 0.0322 47577TIP3 OH252793 10.281 2.443 20.414 -0.0177 0.1693 0.2861 47577TIP3 H152794 10.317 2.474 20.498 0.2399 0.3981 0.0930 47577TIP3 H252795 10.187 2.456 20.422 -0.0624 -0.4261 0.7952 47578TIP3 OH252796 4.963 4.874 2.547 -0.0077 0.6224 -0.0049 47578TIP3 H152797 5.038 4.815 2.550 -0.0551 0.5981 0.9421 47578TIP3 H252798 4.931 4.867 2.457 -1.5071 -2.6759 0.6483 47579TIP3 OH252799 9.145 7.348 2.299 0.1264 -0.4431 -0.0872 47579TIP3 H152800 9.063 7.341 2.250 0.5567 1.5570 -1.2273 47579TIP3 H252801 9.208 7.298 2.247 -0.2744 -1.7890 0.6699 47580TIP3 OH252802 10.821 9.263 21.886 -0.5449 -0.1150 -0.7115 47580TIP3 H152803 10.892 9.312 21.927 -0.9045 0.1916 -0.4440 47580TIP3 H252804 10.777 9.327 21.830 -1.6206 0.1427 0.3897 47581TIP3 OH252805 1.856 6.877 20.419 0.5232 -0.6039 0.3091 47581TIP3 H152806 1.935 6.847 20.375 0.5082 -0.3522 0.1089 47581TIP3 H252807 1.862 6.973 20.417 0.2936 -0.5863 0.4374 47582TIP3 OH252808 2.475 10.017 19.700 0.0740 0.5427 0.0036 47582TIP3 H152809 2.417 9.969 19.758 0.3372 1.1482 0.7793 47582TIP3 H252810 2.478 9.964 19.620 -0.4899 -0.1664 0.4424 47583TIP3 OH252811 5.713 3.919 18.570 -0.1094 -0.2737 0.3440 47583TIP3 H152812 5.633 3.867 18.560 -0.0132 -0.6492 1.3470 47583TIP3 H252813 5.748 3.892 18.655 2.1176 -1.4951 -0.8852 47584TIP3 OH252814 7.990 8.460 18.865 0.2437 0.3079 -0.6029 47584TIP3 H152815 8.078 8.432 18.887 0.3312 -0.8438 -2.2587 47584TIP3 H252816 7.993 8.556 18.872 1.1865 0.1996 0.7977 47585TIP3 OH252817 9.350 6.156 0.101 -0.3139 0.5925 0.1637 47585TIP3 H152818 9.262 6.175 0.132 -0.1636 -0.9122 1.6596 47585TIP3 H252819 9.365 6.065 0.124 1.5822 0.7608 -0.1879 47586TIP3 OH252820 9.311 1.088 20.696 -0.4544 0.2413 -0.0173 47586TIP3 H152821 9.240 1.032 20.663 0.3624 -1.2648 0.6658 47586TIP3 H252822 9.309 1.075 20.791 0.4350 0.5408 0.0465 47587TIP3 OH252823 2.925 3.567 21.738 -0.0307 0.0357 -0.4375 47587TIP3 H152824 2.989 3.501 21.709 0.8727 1.0239 -0.7399 47587TIP3 H252825 2.972 3.619 21.803 -1.4064 -0.9051 1.3932 47588TIP3 OH252826 4.974 9.782 3.117 0.6436 -0.4350 -0.0665 47588TIP3 H152827 4.979 9.865 3.164 1.7281 0.3750 -1.5185 47588TIP3 H252828 4.881 9.763 3.113 0.4113 0.4390 0.7670 47589TIP3 OH252829 6.461 0.035 21.456 0.0501 0.5573 -0.2853 47589TIP3 H152830 6.366 0.023 21.469 0.1047 0.5428 0.1104 47589TIP3 H252831 6.469 0.062 21.365 -0.2965 0.0949 -0.4567 47590TIP3 OH252832 8.861 3.909 20.844 0.3752 -0.3427 0.4459 47590TIP3 H152833 8.871 3.843 20.912 0.7228 0.4312 1.1628 47590TIP3 H252834 8.804 3.975 20.883 1.2833 0.5347 0.3210 47591TIP3 OH252835 0.077 5.915 21.401 0.4837 0.3642 0.2031 47591TIP3 H152836 -0.004 5.874 21.432 1.1810 -1.3040 -0.1215 47591TIP3 H252837 0.146 5.879 21.456 1.0885 1.4817 0.2186 47592TIP3 OH252838 1.365 10.115 19.919 -0.4183 -0.5978 0.3602 47592TIP3 H152839 1.401 10.114 20.008 -0.8574 -3.4497 0.6180 47592TIP3 H252840 1.284 10.164 19.927 0.2620 0.4458 1.1860 47593TIP3 OH252841 8.488 1.194 19.453 -0.2346 -0.3116 -0.0207 47593TIP3 H152842 8.561 1.144 19.491 -0.5400 0.3824 1.5704 47593TIP3 H252843 8.472 1.265 19.516 -0.9107 0.8065 -1.3797 47594TIP3 OH252844 1.937 0.318 21.422 -0.2343 -0.4195 -0.3575 47594TIP3 H152845 1.928 0.409 21.451 -0.6563 0.1984 -2.2525 47594TIP3 H252846 1.849 0.281 21.431 -0.4791 -0.0799 -1.2540 47595TIP3 OH252847 5.464 7.814 3.652 0.1778 0.1335 -0.0445 47595TIP3 H152848 5.441 7.792 3.742 0.8151 0.2460 0.1497 47595TIP3 H252849 5.539 7.873 3.660 0.7570 -0.4911 -0.6607 47596TIP3 OH252850 4.835 4.166 1.479 -0.4611 -0.3704 -0.5079 47596TIP3 H152851 4.798 4.158 1.568 1.9611 -1.5860 0.4857 47596TIP3 H252852 4.890 4.088 1.470 0.5709 0.5362 -2.4878 47597TIP3 OH252853 2.569 3.114 20.891 0.1430 0.1487 0.2570 47597TIP3 H152854 2.531 3.047 20.948 0.6111 -1.3679 -1.1368 47597TIP3 H252855 2.523 3.194 20.915 -0.1106 -0.5476 2.2980 47598TIP3 OH252856 1.772 1.818 20.356 -0.1272 0.2878 0.6789 47598TIP3 H152857 1.781 1.902 20.400 -0.5930 -0.0057 1.3501 47598TIP3 H252858 1.678 1.799 20.359 0.0859 -0.7132 1.4090 47599TIP3 OH252859 0.442 7.768 20.868 -0.2888 -0.1885 -0.4470 47599TIP3 H152860 0.463 7.833 20.935 0.9467 -1.5658 0.5505 47599TIP3 H252861 0.527 7.732 20.842 -0.9468 -1.4125 -0.9834 47600TIP3 OH252862 1.328 9.687 3.521 -0.1179 -0.2472 0.3556 47600TIP3 H152863 1.308 9.594 3.529 -0.1462 -0.3435 -0.7195 47600TIP3 H252864 1.420 9.695 3.546 -0.1246 -0.5543 0.4737 47601TIP3 OH252865 11.275 6.982 0.119 0.6074 0.1057 -0.1047 47601TIP3 H152866 11.224 6.904 0.144 -1.0356 1.7227 2.0144 47601TIP3 H252867 11.272 7.037 0.197 1.7258 2.2969 -1.5394 47602TIP3 OH252868 8.379 7.489 2.693 -0.2581 0.5973 -0.3330 47602TIP3 H152869 8.425 7.473 2.611 -0.9489 -0.2163 -0.5749 47602TIP3 H252870 8.448 7.498 2.758 0.2565 -1.2886 -0.5605 47603TIP3 OH252871 9.087 6.394 21.348 0.7533 -0.5391 0.1372 47603TIP3 H152872 9.156 6.375 21.411 1.1514 -1.6332 -0.5929 47603TIP3 H252873 9.126 6.457 21.288 0.2376 0.8236 1.1864 47604TIP3 OH252874 8.815 1.015 2.857 -0.6679 0.2880 -0.3603 47604TIP3 H152875 8.732 0.998 2.812 -0.7251 -1.6505 0.3867 47604TIP3 H252876 8.852 0.928 2.873 0.9793 1.0717 0.3211 47605TIP3 OH252877 9.071 8.403 20.996 0.6540 0.5733 0.0698 47605TIP3 H152878 9.143 8.347 20.967 0.6158 0.9942 -0.8724 47605TIP3 H252879 9.050 8.456 20.919 -1.4440 -0.3591 -0.0735 47606TIP3 OH252880 10.241 9.567 19.309 -0.3327 -0.3252 -0.0336 47606TIP3 H152881 10.214 9.615 19.231 -0.8157 1.8251 1.3823 47606TIP3 H252882 10.336 9.575 19.311 -0.3674 0.0818 -0.0947 47607TIP3 OH252883 8.916 3.373 1.860 0.0123 -0.5336 0.2738 47607TIP3 H152884 9.003 3.411 1.875 -0.3379 0.7651 -0.7551 47607TIP3 H252885 8.932 3.303 1.796 0.4484 -1.1324 1.0121 47608TIP3 OH252886 7.298 6.544 2.438 -0.5548 -0.5230 -0.0339 47608TIP3 H152887 7.227 6.486 2.411 0.1169 -1.4289 0.0985 47608TIP3 H252888 7.375 6.510 2.394 -0.1377 0.2533 0.0821 47609TIP3 OH252889 5.612 2.198 20.163 -0.5077 -0.0262 -0.0690 47609TIP3 H152890 5.587 2.175 20.074 -1.4018 0.2541 0.1062 47609TIP3 H252891 5.703 2.229 20.155 -1.1750 1.7945 -1.1990 47610TIP3 OH252892 2.084 2.880 21.713 0.1627 0.3458 -0.4548 47610TIP3 H152893 2.143 2.884 21.638 -1.4728 1.1467 -1.7303 47610TIP3 H252894 2.004 2.841 21.679 -0.2829 -0.1981 1.1255 47611TIP3 OH252895 9.494 7.278 1.595 0.3094 -0.1041 0.1910 47611TIP3 H152896 9.556 7.345 1.624 0.8801 -0.4320 -0.2608 47611TIP3 H252897 9.541 7.195 1.608 1.3170 -0.2290 -3.2524 47612TIP3 OH252898 7.885 6.770 21.403 0.0939 -0.2028 -0.0199 47612TIP3 H152899 7.809 6.816 21.438 0.5760 0.8472 -0.3315 47612TIP3 H252900 7.949 6.839 21.385 0.6065 -0.9292 -1.0666 47613TIP3 OH252901 1.295 3.555 0.727 -0.1392 0.4591 0.9242 47613TIP3 H152902 1.357 3.491 0.762 0.7658 0.9641 0.3040 47613TIP3 H252903 1.232 3.503 0.676 0.7591 0.0704 0.1792 47614TIP3 OH252904 11.071 0.393 20.397 0.1443 0.0329 -0.2905 47614TIP3 H152905 11.084 0.301 20.421 0.0004 -0.1863 -1.0353 47614TIP3 H252906 11.058 0.391 20.303 -1.9032 0.6081 -0.0519 47615TIP3 OH252907 0.505 3.851 20.265 -0.7542 0.4438 -0.1461 47615TIP3 H152908 0.454 3.931 20.254 -0.3735 0.6852 -0.2008 47615TIP3 H252909 0.459 3.785 20.214 -1.7158 0.3359 0.8143 47616TIP3 OH252910 10.337 3.270 20.865 0.1873 -0.0128 -0.1035 47616TIP3 H152911 10.283 3.270 20.944 0.2561 3.3249 0.0572 47616TIP3 H252912 10.425 3.293 20.896 1.0978 -2.2403 -0.7870 47617TIP3 OH252913 5.337 5.750 1.330 -0.0666 0.7898 0.3075 47617TIP3 H152914 5.296 5.711 1.253 -0.8368 1.4053 0.3905 47617TIP3 H252915 5.388 5.823 1.296 1.4335 -0.2685 0.1440 47618TIP3 OH252916 1.627 7.844 3.039 -0.0567 0.2371 0.1480 47618TIP3 H152917 1.618 7.913 3.104 -0.1094 2.5781 -2.1847 47618TIP3 H252918 1.541 7.802 3.037 -0.3386 0.7496 0.9146 47619TIP3 OH252919 8.444 3.545 1.268 -0.2095 -0.1069 -0.3503 47619TIP3 H152920 8.524 3.533 1.319 0.8242 2.7457 -1.0826 47619TIP3 H252921 8.449 3.478 1.200 1.1016 -0.5607 0.1629 47620TIP3 OH252922 0.334 4.216 22.008 -0.1130 -0.1500 0.2776 47620TIP3 H152923 0.397 4.231 22.078 -1.0698 1.7032 0.8069 47620TIP3 H252924 0.321 4.121 22.007 1.4212 -0.4144 1.2292 47621TIP3 OH252925 4.508 2.731 20.915 -0.3021 -0.8769 -0.0023 47621TIP3 H152926 4.591 2.774 20.935 -0.1443 0.3240 -2.7426 47621TIP3 H252927 4.522 2.639 20.937 1.6814 -0.6666 -0.2152 47622TIP3 OH252928 0.979 8.211 0.185 -0.1807 0.3821 -0.0221 47622TIP3 H152929 0.948 8.137 0.238 3.9851 -1.5531 0.1595 47622TIP3 H252930 1.018 8.170 0.107 0.2299 2.5969 -1.0757 47623TIP3 OH252931 10.350 11.546 3.034 -0.3249 -0.2911 -0.5161 47623TIP3 H152932 10.424 11.604 3.054 -0.9072 0.0665 0.7732 47623TIP3 H252933 10.372 11.504 2.951 1.8252 -1.0088 0.3666 47624TIP3 OH252934 6.602 3.891 1.198 -0.1005 0.0318 0.3477 47624TIP3 H152935 6.569 3.858 1.281 -1.5204 1.4345 0.3905 47624TIP3 H252936 6.524 3.897 1.142 0.6109 0.3853 -0.6437 47625TIP3 OH252937 2.066 7.263 20.724 -0.0578 -0.1132 -0.4806 47625TIP3 H152938 1.988 7.315 20.737 -0.4763 -1.1196 1.4508 47625TIP3 H252939 2.130 7.298 20.787 -0.8401 -2.7018 2.0071 47626TIP3 OH252940 7.779 8.550 2.534 -0.1912 0.1770 0.0153 47626TIP3 H152941 7.813 8.465 2.561 0.1824 1.4079 3.9781 47626TIP3 H252942 7.690 8.531 2.501 1.0856 -2.0282 -2.6076 47627TIP3 OH252943 1.532 2.679 0.919 -0.5021 0.3368 -0.2362 47627TIP3 H152944 1.526 2.603 0.861 0.7595 -0.8135 1.0595 47627TIP3 H252945 1.459 2.669 0.980 0.4933 -0.7039 0.8493 47628TIP3 OH252946 7.892 2.497 0.679 -0.0462 -0.3988 -0.3819 47628TIP3 H152947 7.904 2.403 0.690 1.0588 -0.1687 0.5985 47628TIP3 H252948 7.798 2.511 0.693 0.2027 -1.0149 2.5951 47629TIP3 OH252949 1.462 1.393 0.641 -0.1359 -0.2124 -0.1957 47629TIP3 H152950 1.375 1.353 0.649 -0.1323 -0.0302 0.7422 47629TIP3 H252951 1.456 1.446 0.561 -0.8799 -0.2144 -0.1512 47630TIP3 OH252952 0.325 5.602 21.859 -0.3098 -0.3528 0.1539 47630TIP3 H152953 0.338 5.507 21.848 0.7718 -0.1161 -0.7880 47630TIP3 H252954 0.231 5.615 21.843 -0.2034 -1.0895 -1.2041 47631TIP3 OH252955 11.142 7.439 1.685 -0.1393 -0.5234 0.6266 47631TIP3 H152956 11.159 7.347 1.669 -0.6977 -0.5590 0.2476 47631TIP3 H252957 11.111 7.473 1.602 -1.8038 -0.4183 1.2630 47632TIP3 OH252958 6.839 0.627 19.749 -0.0042 0.0396 0.1474 47632TIP3 H152959 6.892 0.596 19.822 0.2790 -0.3151 -0.2032 47632TIP3 H252960 6.848 0.559 19.682 -0.1939 0.3978 -0.2491 47633TIP3 OH252961 6.768 8.743 3.046 0.0882 0.1650 -0.3019 47633TIP3 H152962 6.847 8.794 3.064 -0.3950 0.9414 -0.3565 47633TIP3 H252963 6.701 8.783 3.101 -0.3351 -0.3188 -0.4626 47634TIP3 OH252964 0.720 3.324 0.171 0.0390 -0.1585 0.2353 47634TIP3 H152965 0.720 3.306 0.265 2.4528 -1.2083 0.1201 47634TIP3 H252966 0.705 3.418 0.165 -0.0375 -0.0519 1.6829 47635TIP3 OH252967 6.687 10.681 22.083 -0.0825 -0.2902 0.3387 47635TIP3 H152968 6.777 10.688 22.052 0.0509 -0.0394 0.7624 47635TIP3 H252969 6.640 10.751 22.038 -0.1023 -0.5303 -0.0101 47636TIP3 OH252970 0.353 4.170 18.430 -0.1018 -0.0106 0.2284 47636TIP3 H152971 0.419 4.102 18.421 -0.6103 -0.4890 0.0629 47636TIP3 H252972 0.389 4.230 18.495 0.8175 0.1208 -0.3793 47637TIP3 OH252973 2.044 6.080 0.061 -1.3231 0.4732 0.1009 47637TIP3 H152974 2.130 6.041 0.048 -1.7536 -1.0925 1.6184 47637TIP3 H252975 2.055 6.137 0.137 -1.1182 2.0576 -1.0673 47638TIP3 OH252976 5.780 7.798 22.065 -0.1697 -0.2239 0.1321 47638TIP3 H152977 5.735 7.879 22.089 -0.8503 -0.6462 0.3034 47638TIP3 H252978 5.807 7.811 21.974 0.1917 0.3970 0.3194 47639TIP3 OH252979 3.797 3.281 0.224 0.0461 0.3329 0.0408 47639TIP3 H152980 3.801 3.185 0.223 -0.4103 0.2756 1.3829 47639TIP3 H252981 3.886 3.309 0.244 -0.0064 0.1418 0.5716 47640TIP3 OH252982 2.959 9.913 20.115 -0.4906 0.1359 0.0723 47640TIP3 H152983 2.961 9.994 20.063 1.1080 0.5558 0.7450 47640TIP3 H252984 2.963 9.943 20.206 0.8163 -0.6935 0.3125 47641TIP3 OH252985 7.568 7.709 19.863 -0.3067 0.1828 0.3383 47641TIP3 H152986 7.647 7.674 19.823 -0.3886 -0.3318 0.6214 47641TIP3 H252987 7.509 7.726 19.789 -0.1860 -0.0780 0.1816 47642TIP3 OH252988 0.902 2.895 0.848 0.3289 0.2499 -0.4406 47642TIP3 H152989 0.868 2.846 0.772 -0.3332 0.5362 -0.3361 47642TIP3 H252990 0.997 2.895 0.836 0.1981 0.9106 -1.6665 47643TIP3 OH252991 7.004 4.815 2.098 -0.7744 0.3081 -0.4277 47643TIP3 H152992 6.936 4.858 2.150 1.2316 0.2732 2.4243 47643TIP3 H252993 7.033 4.883 2.037 -1.0320 1.4592 0.6797 47644TIP3 OH252994 3.424 10.566 19.103 0.4382 0.5163 -0.3454 47644TIP3 H152995 3.332 10.543 19.115 0.7423 -0.8936 -0.4782 47644TIP3 H252996 3.423 10.641 19.044 -0.6399 0.7961 0.0097 47645TIP3 OH252997 8.391 5.600 19.753 -0.4705 -0.8671 -0.3271 47645TIP3 H152998 8.329 5.601 19.680 -0.8541 0.0531 -0.0045 47645TIP3 H252999 8.477 5.591 19.711 -0.6223 0.3948 -0.9614 47646TIP3 OH253000 1.094 0.417 1.629 0.4575 -0.1749 -0.2719 47646TIP3 H153001 1.166 0.451 1.682 -1.1485 1.4028 1.0260 47646TIP3 H253002 1.086 0.325 1.654 1.5053 -0.1597 0.1438 47647TIP3 OH253003 1.741 1.760 19.044 -0.0895 0.7625 0.2548 47647TIP3 H153004 1.714 1.701 18.973 0.3673 -0.8471 1.3753 47647TIP3 H253005 1.836 1.750 19.048 -0.3153 -1.5242 2.9919 47648TIP3 OH253006 2.844 4.131 1.621 0.6976 -0.5434 0.3627 47648TIP3 H153007 2.878 4.100 1.705 2.1850 0.7572 0.2869 47648TIP3 H253008 2.793 4.209 1.643 1.2167 -0.1120 0.0621 47649TIP3 OH253009 5.073 2.299 3.546 0.3801 0.4197 0.0553 47649TIP3 H153010 4.999 2.267 3.597 0.2360 1.0803 0.2669 47649TIP3 H253011 5.037 2.372 3.495 0.1035 -1.1731 -2.2087 47650TIP3 OH253012 2.022 7.863 3.760 -0.2634 0.7226 0.5996 47650TIP3 H153013 1.955 7.918 3.800 -0.6708 -0.0520 1.0124 47650TIP3 H253014 1.973 7.804 3.703 0.1603 0.7488 0.2042 47651TIP3 OH253015 4.781 9.619 2.037 0.1889 0.2025 0.6937 47651TIP3 H153016 4.745 9.591 1.953 0.4671 -1.7590 1.1832 47651TIP3 H253017 4.721 9.688 2.067 -0.2660 0.4921 -0.7918 47652TIP3 OH253018 1.582 2.365 20.775 0.1517 0.2046 0.1704 47652TIP3 H153019 1.567 2.395 20.685 -0.4376 2.3151 0.9375 47652TIP3 H253020 1.501 2.386 20.822 1.4227 1.6839 1.8213 47653TIP3 OH253021 3.900 8.997 0.214 -0.0196 -0.4963 -0.1990 47653TIP3 H153022 3.967 9.066 0.212 -1.0068 0.4944 0.3014 47653TIP3 H253023 3.817 9.044 0.208 -0.8066 -1.4952 1.9313 47654TIP3 OH253024 2.221 3.662 19.670 -0.7868 0.6050 0.8470 47654TIP3 H153025 2.169 3.711 19.733 -1.9869 2.6364 -1.5716 47654TIP3 H253026 2.171 3.582 19.655 -0.6249 0.2250 2.1936 47655TIP3 OH253027 8.460 0.211 9.921 -0.7873 0.7565 -0.5660 47655TIP3 H153028 8.521 0.203 9.847 -1.7269 0.9287 -1.3834 47655TIP3 H253029 8.467 0.302 9.948 -1.7453 1.1793 -1.6354 47656TIP3 OH253030 8.606 11.268 21.864 -0.7038 0.2182 0.0431 47656TIP3 H153031 8.569 11.356 21.859 -0.9106 0.6642 4.8077 47656TIP3 H253032 8.701 11.281 21.855 -0.7071 1.0382 1.0072 47657TIP3 OH253033 10.950 3.173 0.295 0.1581 -0.2066 0.8765 47657TIP3 H153034 10.993 3.258 0.281 0.8356 -0.1921 2.7315 47657TIP3 H253035 11.021 3.110 0.298 -0.3679 -0.9511 -0.8512 47658TIP3 OH253036 1.858 5.760 1.313 -0.8166 -0.4213 0.2463 47658TIP3 H153037 1.846 5.851 1.341 0.4574 0.4025 -1.6924 47658TIP3 H253038 1.870 5.766 1.218 -0.1684 -2.5769 0.1537 47659TIP3 OH253039 2.463 2.642 18.572 -0.3623 0.4507 0.0688 47659TIP3 H153040 2.384 2.644 18.626 -0.5165 0.8484 -0.1671 47659TIP3 H253041 2.479 2.734 18.549 0.2405 0.3884 0.2205 47660TIP3 OH253042 1.911 4.328 1.153 0.0588 0.5553 -0.4568 47660TIP3 H153043 1.837 4.274 1.125 -0.0170 1.4327 -2.0604 47660TIP3 H253044 1.878 4.378 1.227 -1.0346 1.0804 -1.2831 47661TIP3 OH253045 8.296 1.242 13.689 -0.0131 -0.0251 -0.1998 47661TIP3 H153046 8.289 1.199 13.774 -3.0123 1.0487 0.2440 47661TIP3 H253047 8.371 1.201 13.647 0.6121 -1.7105 2.3306 47662TIP3 OH253048 1.189 6.267 19.753 -0.2500 -0.2017 0.3242 47662TIP3 H153049 1.276 6.227 19.751 -0.9387 -1.8025 1.1520 47662TIP3 H253050 1.151 6.238 19.836 -1.6125 0.4038 -0.0589 47663TIP3 OH253051 9.584 7.686 20.786 0.1961 -0.0158 0.1750 47663TIP3 H153052 9.631 7.610 20.750 0.3365 -0.1089 0.5584 47663TIP3 H253053 9.590 7.676 20.881 -1.4362 -0.5758 0.2540 47664TIP3 OH253054 10.558 10.914 19.774 -0.3060 0.1328 -0.0510 47664TIP3 H153055 10.579 10.859 19.850 1.3722 0.9983 0.1525 47664TIP3 H253056 10.538 10.851 19.704 -1.3429 -0.6784 0.9265 47665TIP3 OH253057 7.056 9.354 0.721 -0.1088 0.2322 0.5753 47665TIP3 H153058 7.132 9.299 0.702 -1.4716 -1.7026 0.4683 47665TIP3 H253059 6.980 9.297 0.707 -1.6710 2.3589 -0.3704 47666TIP3 OH253060 4.791 2.730 21.998 -0.6865 0.2697 -0.5250 47666TIP3 H153061 4.725 2.690 21.941 0.5451 -2.9493 0.0892 47666TIP3 H253062 4.795 2.671 22.074 1.3050 1.6234 0.4842 47667TIP3 OH253063 3.881 8.102 2.672 -0.2365 0.4970 -0.2138 47667TIP3 H153064 3.951 8.111 2.608 0.5786 -0.9732 0.4199 47667TIP3 H253065 3.802 8.128 2.624 0.3046 -0.7620 -1.9029 47668TIP3 OH253066 7.763 10.987 19.947 -0.2498 0.3389 0.1690 47668TIP3 H153067 7.719 10.922 20.001 0.1932 0.8258 1.1340 47668TIP3 H253068 7.774 10.944 19.862 -1.1442 -0.3559 0.3872 47669TIP3 OH253069 1.817 0.536 1.590 0.1541 -0.7103 -0.0693 47669TIP3 H153070 1.867 0.613 1.565 -1.0323 -0.0878 -0.6041 47669TIP3 H253071 1.731 0.570 1.616 -1.1214 -1.9422 -2.2854 47670TIP3 OH253072 1.863 11.217 0.061 0.0750 -0.2302 -0.1522 47670TIP3 H153073 1.867 11.201 -0.033 -1.5402 -0.9923 -0.1324 47670TIP3 H253074 1.772 11.243 0.076 0.8467 2.0892 0.8915 47671TIP3 OH253075 10.904 0.012 13.781 0.2753 0.0245 -0.0441 47671TIP3 H153076 10.838 0.060 13.830 -0.4664 -0.8115 -0.1896 47671TIP3 H253077 10.944 -0.046 13.845 0.6566 0.3101 -0.0213 47672TIP3 OH253078 1.894 8.142 0.309 -0.5569 -0.2689 0.2742 47672TIP3 H153079 1.883 8.179 0.221 2.3685 0.0091 -0.0752 47672TIP3 H253080 1.845 8.201 0.366 -1.8439 0.0107 -1.0288 47673TIP3 OH253081 3.380 1.442 19.689 -0.3640 -0.3016 -0.3278 47673TIP3 H153082 3.377 1.449 19.594 -1.2922 -2.3250 -0.5139 47673TIP3 H253083 3.401 1.350 19.705 0.5840 0.1792 1.4469 47674TIP3 OH253084 0.513 6.688 18.368 -0.0145 0.1271 0.3223 47674TIP3 H153085 0.483 6.600 18.391 -1.6760 1.0830 2.0528 47674TIP3 H253086 0.504 6.692 18.273 -2.8248 -0.6196 0.4698 47675TIP3 OH253087 7.606 0.729 18.334 -0.3094 0.0684 0.6744 47675TIP3 H153088 7.657 0.732 18.414 -0.2795 -0.2757 0.6684 47675TIP3 H253089 7.580 0.637 18.325 -0.3657 0.1166 0.3245 47676TIP3 OH253090 4.431 6.514 2.256 -0.3176 0.2989 -0.2691 47676TIP3 H153091 4.387 6.432 2.237 -0.2825 0.2330 -0.0759 47676TIP3 H253092 4.377 6.555 2.324 -0.7621 0.8023 -0.9167 47677TIP3 OH253093 6.989 6.437 21.977 -0.1096 0.4683 0.1705 47677TIP3 H153094 6.910 6.470 22.020 -1.2166 -1.5804 -0.1716 47677TIP3 H253095 6.957 6.399 21.895 1.0272 -1.5897 0.6266 47678TIP3 OH253096 9.770 4.310 18.933 0.0960 -0.5063 0.6199 47678TIP3 H153097 9.813 4.227 18.956 -0.0814 0.0693 3.3577 47678TIP3 H253098 9.722 4.290 18.853 2.4232 -2.2145 -0.4787 47679TIP3 OH253099 0.727 4.397 22.370 0.1078 0.1570 -0.1269 47679TIP3 H153100 0.757 4.481 22.407 0.3025 -0.7000 1.8032 47679TIP3 H253101 0.684 4.354 22.444 -0.0314 -1.4302 -1.1052 47680TIP3 OH253102 8.900 4.669 21.655 0.4364 0.0379 0.1281 47680TIP3 H153103 8.912 4.621 21.737 -0.6943 -0.8640 -0.2020 47680TIP3 H253104 8.973 4.640 21.600 -0.5214 -1.8043 -0.2645 47681TIP3 OH253105 7.795 2.002 0.824 -0.3678 -0.3685 -0.4089 47681TIP3 H153106 7.751 2.067 0.880 -0.2582 -0.5607 -0.0979 47681TIP3 H253107 7.757 1.918 0.851 -2.2177 -0.2648 -2.3675 47682TIP3 OH253108 3.200 11.564 22.147 0.8618 -0.8182 0.0229 47682TIP3 H153109 3.135 11.557 22.217 1.3508 1.9763 0.8623 47682TIP3 H253110 3.148 11.576 22.067 0.2727 0.8753 0.6200 47683TIP3 OH253111 7.563 6.749 21.405 -0.1124 -0.5515 0.0747 47683TIP3 H153112 7.501 6.731 21.477 0.9261 -2.3610 0.5607 47683TIP3 H253113 7.516 6.811 21.349 -2.1728 -1.4603 0.6942 47684TIP3 OH253114 2.533 6.003 21.699 -0.1144 0.4745 -0.1962 47684TIP3 H153115 2.447 6.010 21.740 -0.6038 -1.9311 -0.6910 47684TIP3 H253116 2.516 6.009 21.605 0.3031 0.3848 -0.2802 47685TIP3 OH253117 7.259 10.378 20.273 0.2913 -0.0691 0.1164 47685TIP3 H153118 7.293 10.445 20.214 1.6595 0.4237 1.4194 47685TIP3 H253119 7.331 10.316 20.283 0.0946 -0.1339 1.2758 47686TIP3 OH253120 8.223 2.906 3.771 -0.0878 -0.3014 0.3104 47686TIP3 H153121 8.139 2.875 3.807 -0.5289 2.2187 1.6355 47686TIP3 H253122 8.289 2.864 3.826 -0.5773 -0.4684 0.7815 47687TIP3 OH253123 3.923 8.738 0.880 0.4028 0.0369 -0.5619 47687TIP3 H153124 3.868 8.729 0.957 0.0762 1.0648 -0.6661 47687TIP3 H253125 3.960 8.650 0.867 0.9354 -0.0291 1.1047 47688TIP3 OH253126 4.833 9.110 21.155 -0.0635 -0.5112 -0.8148 47688TIP3 H153127 4.803 9.019 21.149 1.6724 -1.2933 1.2315 47688TIP3 H253128 4.912 9.113 21.101 1.4975 -1.0487 1.3139 47689TIP3 OH253129 3.001 8.291 20.230 0.0068 0.1753 0.3025 47689TIP3 H153130 2.913 8.308 20.263 0.3239 -0.3235 1.4566 47689TIP3 H253131 3.059 8.334 20.293 0.5852 2.0754 -1.4108 47690TIP3 OH253132 3.751 3.252 2.567 0.3946 0.1741 0.3005 47690TIP3 H153133 3.813 3.197 2.615 1.3136 1.0076 0.1130 47690TIP3 H253134 3.668 3.204 2.570 0.9490 -0.7750 0.9099 47691TIP3 OH253135 7.317 9.996 20.035 -0.2094 0.2817 0.3174 47691TIP3 H153136 7.396 9.987 20.088 0.3080 0.2680 -0.4347 47691TIP3 H253137 7.292 9.905 20.014 0.5685 0.3079 -0.8501 47692TIP3 OH253138 9.971 5.898 0.687 -0.0542 0.5095 0.2293 47692TIP3 H153139 10.035 5.828 0.703 -0.1252 0.0268 -1.3946 47692TIP3 H253140 10.004 5.943 0.609 -1.2596 0.7719 -0.1499 47693TIP3 OH253141 7.318 0.915 0.486 0.0480 -0.3389 -0.2235 47693TIP3 H153142 7.355 0.993 0.447 0.6576 -0.6203 -0.2155 47693TIP3 H253143 7.393 0.859 0.505 -0.1033 0.1673 2.2038 47694TIP3 OH253144 9.671 5.722 20.579 -0.3641 -0.2734 0.0177 47694TIP3 H153145 9.614 5.657 20.620 0.3453 -0.7417 0.2694 47694TIP3 H253146 9.759 5.688 20.591 -0.1185 -0.3437 -1.7525 47695TIP3 OH253147 11.554 10.443 3.897 -0.0624 0.6947 -0.1341 47695TIP3 H153148 11.491 10.440 3.825 -2.0355 0.2332 1.5368 47695TIP3 H253149 11.507 10.409 3.972 1.9900 0.9934 1.3805 47696TIP3 OH253150 6.855 3.847 3.214 -0.1780 -0.1359 -0.0095 47696TIP3 H153151 6.857 3.801 3.130 0.2863 0.1821 -0.1771 47696TIP3 H253152 6.886 3.936 3.193 -2.5158 0.7585 0.0121 47697TIP3 OH253153 2.915 5.187 19.452 0.2400 0.3690 -0.4494 47697TIP3 H153154 2.946 5.248 19.519 -0.7145 0.6556 -0.2544 47697TIP3 H253155 2.871 5.243 19.388 -0.8190 -0.1212 -0.1671 47698TIP3 OH253156 3.244 1.340 19.125 0.2324 -0.2257 0.3045 47698TIP3 H153157 3.178 1.319 19.059 -1.7151 1.9907 1.3793 47698TIP3 H253158 3.230 1.275 19.194 -0.0688 -0.4530 0.0358 47699TIP3 OH253159 1.670 9.885 19.209 0.2509 -0.0279 -0.4281 47699TIP3 H153160 1.722 9.884 19.128 -0.3168 -1.2275 -0.8001 47699TIP3 H253161 1.683 9.797 19.245 0.2541 0.4054 0.6340 47700TIP3 OH253162 0.261 0.391 4.241 0.4353 0.2066 -0.4217 47700TIP3 H153163 0.229 0.474 4.206 2.0170 0.2802 -1.8322 47700TIP3 H253164 0.332 0.366 4.182 0.0101 -2.1603 -0.0268 47701TIP3 OH253165 1.864 0.696 20.486 0.7859 -0.0055 -0.0757 47701TIP3 H153166 1.884 0.642 20.563 -0.3209 -0.1952 0.0847 47701TIP3 H253167 1.792 0.752 20.513 0.7972 0.3662 -0.7852 47702TIP3 OH253168 3.417 9.234 21.160 -0.9074 -0.1812 0.8100 47702TIP3 H153169 3.386 9.145 21.146 1.3764 -1.0381 0.6673 47702TIP3 H253170 3.409 9.248 21.254 -0.8986 -0.7112 0.8907 47703TIP3 OH253171 2.886 0.900 19.849 0.4048 -0.2874 -0.3766 47703TIP3 H153172 2.913 0.858 19.767 -0.5112 -2.8107 0.5393 47703TIP3 H253173 2.797 0.931 19.831 0.6321 0.2111 -0.6740 47704TIP3 OH253174 5.083 7.234 0.802 0.1126 0.0844 -0.0167 47704TIP3 H153175 5.048 7.248 0.714 -0.5082 -1.0180 0.0392 47704TIP3 H253176 5.154 7.297 0.810 -0.7733 1.2253 -0.7605 47705TIP3 OH253177 1.434 8.414 22.381 -0.4194 -0.7039 -0.4752 47705TIP3 H153178 1.360 8.362 22.348 -1.9177 -0.4616 2.2426 47705TIP3 H253179 1.485 8.352 22.433 0.5890 -0.5517 -1.2557 47706TIP3 OH253180 2.527 5.109 0.457 -0.3864 0.3485 -0.5044 47706TIP3 H153181 2.536 5.193 0.503 -0.7153 -0.7913 1.8112 47706TIP3 H253182 2.448 5.119 0.404 -1.1798 1.0919 0.7699 47707TIP3 OH253183 0.628 11.044 2.785 -0.5697 -0.1092 0.6825 47707TIP3 H153184 0.632 11.124 2.732 1.3645 0.3965 1.4845 47707TIP3 H253185 0.564 10.989 2.741 -0.0162 0.8220 -1.4336 47708TIP3 OH253186 9.728 10.968 20.781 0.3454 0.0386 0.2435 47708TIP3 H153187 9.664 10.983 20.851 0.6053 0.6619 0.3518 47708TIP3 H253188 9.798 10.917 20.823 -0.1924 -0.8852 0.0588 47709TIP3 OH253189 0.406 6.372 1.529 0.8099 -0.2506 -0.0319 47709TIP3 H153190 0.395 6.437 1.459 0.6575 -0.2815 -0.0379 47709TIP3 H253191 0.387 6.288 1.486 0.5857 -0.2564 0.0782 47710TIP3 OH253192 10.363 2.389 21.563 -0.2754 -0.2897 -0.0804 47710TIP3 H153193 10.299 2.453 21.593 0.8328 1.2622 -0.9422 47710TIP3 H253194 10.447 2.425 21.589 0.3977 -1.2307 -0.8821 47711TIP3 OH253195 8.833 2.526 2.469 -0.9269 0.1110 -0.4002 47711TIP3 H153196 8.811 2.599 2.527 0.1478 0.8708 -0.9185 47711TIP3 H253197 8.807 2.556 2.382 -1.1004 -0.4052 -0.5297 47712TIP3 OH253198 0.619 7.878 22.235 0.0744 -0.5754 -0.1621 47712TIP3 H153199 0.589 7.927 22.159 0.4197 -0.9756 -0.5680 47712TIP3 H253200 0.662 7.943 22.291 -0.4683 -0.2229 -0.1496 47713TIP3 OH253201 7.823 7.119 1.215 -0.0816 1.0950 0.0084 47713TIP3 H153202 7.908 7.081 1.240 -0.9353 -1.6990 -0.9562 47713TIP3 H253203 7.837 7.150 1.125 0.1458 1.4568 0.1664 47714TIP3 OH253204 3.402 6.735 21.164 -0.1061 0.1158 -0.4552 47714TIP3 H153205 3.373 6.645 21.149 -0.6766 0.3764 -0.9933 47714TIP3 H253206 3.342 6.788 21.111 -0.3555 0.8808 0.5554 47715TIP3 OH253207 10.264 5.387 0.260 0.2103 0.2926 0.0359 47715TIP3 H153208 10.334 5.449 0.282 -0.5586 1.0935 0.2780 47715TIP3 H253209 10.249 5.400 0.167 1.1279 -0.6784 -0.2724 47716TIP3 OH253210 8.293 7.235 2.605 0.5108 -0.7307 0.5998 47716TIP3 H153211 8.326 7.303 2.663 -1.7597 1.5279 -0.5443 47716TIP3 H253212 8.369 7.206 2.556 1.7993 -0.0221 2.0790 47717TIP3 OH253213 10.686 3.433 19.557 -0.3515 -0.1566 0.1786 47717TIP3 H153214 10.691 3.447 19.651 -0.4508 0.3572 0.1098 47717TIP3 H253215 10.739 3.503 19.519 -4.1538 2.7129 -0.3636 47718TIP3 OH253216 1.156 6.423 3.126 0.0338 0.1167 -0.7610 47718TIP3 H153217 1.206 6.343 3.113 0.2756 0.0876 0.2643 47718TIP3 H253218 1.172 6.447 3.217 -3.0919 -0.7861 0.1572 47719TIP3 OH253219 4.865 9.269 2.944 -0.2242 -0.3896 0.3382 47719TIP3 H153220 4.956 9.299 2.949 0.3271 -2.0860 3.3779 47719TIP3 H253221 4.864 9.207 2.872 0.8183 0.2649 -0.2680 47720TIP3 OH253222 11.274 0.447 20.759 0.6291 0.0102 -0.0312 47720TIP3 H153223 11.195 0.427 20.709 0.3380 -0.6326 0.6606 47720TIP3 H253224 11.342 0.392 20.720 0.5516 -0.0232 -0.1195 47721TIP3 OH253225 10.777 8.482 19.089 0.4825 -0.1178 0.0904 47721TIP3 H153226 10.752 8.544 19.021 0.1534 -1.2115 -0.8195 47721TIP3 H253227 10.849 8.524 19.135 -0.6064 1.5195 0.3922 47722TIP3 OH253228 8.791 4.482 4.253 0.2009 -0.1931 0.0630 47722TIP3 H153229 8.805 4.392 4.224 -1.9504 -1.1957 1.8796 47722TIP3 H253230 8.868 4.503 4.305 0.1598 -1.4694 0.6726 47723TIP3 OH253231 0.983 3.465 3.226 -0.7748 -0.0603 0.3968 47723TIP3 H153232 0.996 3.406 3.300 0.8622 1.0301 1.0145 47723TIP3 H253233 1.055 3.445 3.166 -1.9316 -0.7496 -0.8274 47724TIP3 OH253234 8.703 2.890 0.863 -1.2234 0.2875 -0.0938 47724TIP3 H153235 8.729 2.864 0.952 0.6457 1.1394 -0.3495 47724TIP3 H253236 8.741 2.824 0.806 -1.6173 0.2628 -0.3336 47725TIP3 OH253237 9.306 0.871 0.877 -0.0348 -0.3453 0.4366 47725TIP3 H153238 9.375 0.809 0.902 1.4031 -0.0220 -2.3857 47725TIP3 H253239 9.245 0.820 0.825 0.3240 0.2414 -0.5811 47726TIP3 OH253240 10.451 1.729 20.275 0.6086 0.3562 0.1800 47726TIP3 H153241 10.377 1.788 20.264 -1.4722 -1.7693 1.5227 47726TIP3 H253242 10.464 1.690 20.189 -1.6045 -1.0363 0.3783 47727TIP3 OH253243 0.796 8.532 21.694 0.1046 0.0896 0.1684 47727TIP3 H153244 0.790 8.570 21.781 2.3253 1.9530 -0.3888 47727TIP3 H253245 0.890 8.520 21.679 -0.2185 -0.3028 -1.9161 47728TIP3 OH253246 3.470 0.698 18.922 -0.0288 -0.1518 -0.3179 47728TIP3 H153247 3.438 0.722 18.835 0.0420 -0.8370 -0.5337 47728TIP3 H253248 3.543 0.638 18.905 0.4427 0.2568 0.2021 47729TIP3 OH253249 4.297 4.372 1.830 -0.3985 -0.9487 -0.1034 47729TIP3 H153250 4.201 4.369 1.837 -0.5569 2.7895 1.6627 47729TIP3 H253251 4.314 4.380 1.736 -1.7965 -1.4638 -0.4313 47730TIP3 OH253252 10.336 4.394 22.268 -0.4902 -0.0019 0.4089 47730TIP3 H153253 10.328 4.402 22.363 -0.2738 -2.5510 0.7178 47730TIP3 H253254 10.385 4.472 22.241 0.6720 0.1052 2.5900 47731TIP3 OH253255 1.828 6.173 2.547 0.1702 0.0110 0.2316 47731TIP3 H153256 1.878 6.231 2.489 -0.9980 0.1388 -0.6720 47731TIP3 H253257 1.890 6.151 2.617 1.1149 1.1189 -0.2164 47732TIP3 OH253258 0.342 10.980 2.321 0.1648 0.7004 -0.0995 47732TIP3 H153259 0.290 10.899 2.316 0.3768 0.5665 -0.1448 47732TIP3 H253260 0.323 11.026 2.240 0.5911 0.3617 -0.3967 47733TIP3 OH253261 4.047 10.565 1.099 0.3691 -0.1017 0.7340 47733TIP3 H153262 3.993 10.603 1.167 0.2762 -2.6960 2.2496 47733TIP3 H253263 4.136 10.567 1.134 0.3030 -1.5716 1.0522 47734TIP3 OH253264 4.729 11.360 1.800 0.3037 0.0530 0.4320 47734TIP3 H153265 4.753 11.433 1.744 -0.0863 -0.4389 -0.3856 47734TIP3 H253266 4.783 11.371 1.878 -0.0867 1.4827 0.5323 47735TIP3 OH253267 9.427 7.123 19.255 0.2722 -0.4928 0.1330 47735TIP3 H153268 9.440 7.116 19.160 0.4036 -1.9965 0.2473 47735TIP3 H253269 9.366 7.052 19.276 -0.9521 0.7581 0.9734 47736TIP3 OH253270 7.596 9.702 1.441 -0.0782 0.6312 -0.2515 47736TIP3 H153271 7.540 9.651 1.499 0.4308 -0.5340 -0.7462 47736TIP3 H253272 7.535 9.756 1.391 -0.6544 0.3351 0.1138 47737TIP3 OH253273 2.893 10.783 0.939 -0.2443 0.3519 0.0658 47737TIP3 H153274 2.944 10.861 0.960 0.2010 0.0668 0.0605 47737TIP3 H253275 2.810 10.817 0.903 0.3400 0.8216 -0.8831 47738TIP3 OH253276 8.737 7.569 21.708 0.7007 -0.2090 -0.4960 47738TIP3 H153277 8.774 7.483 21.732 0.4584 -0.3907 -0.7651 47738TIP3 H253278 8.669 7.548 21.644 -0.8976 -0.0270 1.0624 47739TIP3 OH253279 1.324 7.410 20.032 -0.0116 0.2511 -0.7970 47739TIP3 H153280 1.368 7.328 20.050 -0.7935 0.4492 2.6891 47739TIP3 H253281 1.232 7.393 20.052 0.0412 2.2723 1.7708 47740TIP3 OH253282 5.238 3.109 2.913 0.6280 0.1056 -0.2627 47740TIP3 H153283 5.321 3.157 2.912 0.1981 0.8580 -0.7513 47740TIP3 H253284 5.198 3.131 2.997 0.3196 0.8102 -0.5887 47741TIP3 OH253285 4.865 0.579 19.505 0.0889 -0.0951 0.4722 47741TIP3 H153286 4.870 0.670 19.474 0.5772 -0.2784 0.0006 47741TIP3 H253287 4.923 0.531 19.447 -1.8453 -1.1315 -0.7110 47742TIP3 OH253288 3.938 3.627 2.775 0.0910 0.0757 -0.0957 47742TIP3 H153289 3.985 3.549 2.747 -0.8394 -0.2961 -0.6411 47742TIP3 H253290 3.974 3.697 2.720 -0.0585 -0.2189 -0.5679 47743TIP3 OH253291 9.688 4.856 19.267 0.1399 -0.0119 -0.5200 47743TIP3 H153292 9.753 4.786 19.260 1.0799 0.9832 -3.4733 47743TIP3 H253293 9.608 4.813 19.296 1.3200 -1.8280 0.1861 47744TIP3 OH253294 7.179 6.703 22.462 0.0867 0.0909 -0.8192 47744TIP3 H153295 7.249 6.708 22.398 0.6393 0.8194 -0.1847 47744TIP3 H253296 7.099 6.722 22.413 0.7634 3.5174 -0.8598 47745TIP3 OH253297 2.415 7.661 0.543 -0.0966 -0.5939 0.2669 47745TIP3 H153298 2.383 7.706 0.465 0.7099 -2.0737 -0.9614 47745TIP3 H253299 2.435 7.732 0.605 1.4880 0.7840 -1.7020 47746TIP3 OH253300 4.322 6.603 21.354 0.0163 -0.1937 -0.8248 47746TIP3 H153301 4.259 6.580 21.287 1.2474 -0.1892 -2.0359 47746TIP3 H253302 4.327 6.699 21.351 -2.2890 0.1249 1.5740 47747TIP3 OH253303 7.635 0.992 19.350 0.6786 -0.4050 0.2467 47747TIP3 H153304 7.615 1.001 19.444 -1.4635 -0.1186 -0.1942 47747TIP3 H253305 7.600 1.072 19.310 1.3802 -0.6230 -0.8375 47748TIP3 OH253306 6.047 0.659 19.784 -0.3286 -0.1525 0.4061 47748TIP3 H153307 5.983 0.648 19.853 -2.0627 0.2694 -1.0557 47748TIP3 H253308 6.076 0.570 19.763 -1.1420 -0.4270 0.4483 47749TIP3 OH253309 10.714 10.840 19.516 0.1570 0.2390 -0.0296 47749TIP3 H153310 10.638 10.788 19.543 0.5099 0.8768 2.4795 47749TIP3 H253311 10.760 10.784 19.454 -2.2201 -0.2355 -1.4907 47750TIP3 OH253312 7.915 0.758 20.616 -0.8879 0.2219 -0.1109 47750TIP3 H153313 7.940 0.850 20.607 0.2561 0.0646 1.0999 47750TIP3 H253314 7.976 0.723 20.681 -1.2195 -1.4329 -0.6424 47751TIP3 OH253315 2.868 8.578 3.815 -0.7046 0.2333 -0.5036 47751TIP3 H153316 2.888 8.569 3.908 -2.0090 -0.8679 -0.3081 47751TIP3 H253317 2.903 8.664 3.791 2.0743 -0.5678 0.3352 47752TIP3 OH253318 8.655 10.775 2.620 0.7185 0.1407 -0.2887 47752TIP3 H153319 8.653 10.823 2.703 0.5322 -1.0815 0.4365 47752TIP3 H253320 8.630 10.840 2.554 0.4117 1.0162 0.6635 47753TIP3 OH253321 1.980 2.776 20.756 -0.0317 0.3893 -0.2639 47753TIP3 H153322 2.039 2.732 20.695 0.0638 -1.3270 0.9829 47753TIP3 H253323 1.900 2.792 20.706 0.7746 0.9682 -1.4141 47754TIP3 OH253324 8.988 7.506 3.028 -0.3128 -0.2455 0.3729 47754TIP3 H153325 8.973 7.529 2.936 0.5654 1.1257 0.5519 47754TIP3 H253326 8.923 7.556 3.077 0.1672 0.1503 0.6062 47755TIP3 OH253327 11.080 6.859 1.659 0.1984 -0.4510 0.3137 47755TIP3 H153328 11.103 6.900 1.576 0.0865 0.8438 0.9090 47755TIP3 H253329 10.996 6.816 1.642 0.2889 -0.3981 -0.3002 47756TIP3 OH253330 9.792 8.243 1.148 -0.3113 0.6119 0.4286 47756TIP3 H153331 9.751 8.300 1.214 0.6456 -0.6924 2.2465 47756TIP3 H253332 9.756 8.156 1.166 -2.5300 0.6483 -2.9375 47757TIP3 OH253333 6.834 9.300 20.003 0.8369 0.2823 0.6254 47757TIP3 H153334 6.870 9.268 19.920 -1.5723 0.9566 -0.7967 47757TIP3 H253335 6.857 9.393 20.006 -0.0823 0.5442 0.0674 47758TIP3 OH253336 5.553 5.904 0.941 -0.2611 -0.5351 0.0707 47758TIP3 H153337 5.497 5.832 0.914 -1.2169 -0.2719 1.2844 47758TIP3 H253338 5.530 5.976 0.881 0.1380 -0.9789 -0.6339 47759TIP3 OH253339 4.402 0.959 21.729 0.0694 -0.4660 -0.1543 47759TIP3 H153340 4.496 0.960 21.712 -0.2756 -0.1212 -2.2901 47759TIP3 H253341 4.362 0.999 21.652 -1.7594 1.1467 1.4808 47760TIP3 OH253342 2.349 3.306 22.373 0.1708 -0.4824 -0.3712 47760TIP3 H153343 2.307 3.221 22.357 -0.1285 -0.3720 -0.1844 47760TIP3 H253344 2.419 3.311 22.308 1.1838 -1.5523 0.6023 47761TIP3 OH253345 5.965 2.281 0.453 -0.1151 -0.1964 0.0183 47761TIP3 H153346 6.020 2.205 0.473 1.4914 0.8720 -0.2474 47761TIP3 H253347 5.950 2.275 0.359 1.8402 0.9559 -0.4125 47762TIP3 OH253348 3.409 7.520 1.379 0.3068 0.7647 -0.2809 47762TIP3 H153349 3.454 7.592 1.334 -1.2501 0.7952 -1.9159 47762TIP3 H253350 3.423 7.444 1.323 -0.6533 0.5203 -0.2023 47763TIP3 OH253351 4.955 1.002 2.897 0.2375 -0.3602 0.1092 47763TIP3 H153352 4.997 0.930 2.850 0.9916 0.5796 -0.6864 47763TIP3 H253353 4.959 0.975 2.989 -1.3205 -2.2584 -0.3025 47764TIP3 OH253354 5.211 1.709 0.090 0.2250 -0.0512 -0.3638 47764TIP3 H153355 5.262 1.745 0.018 -0.3059 -0.2079 -0.8247 47764TIP3 H253356 5.243 1.755 0.168 1.4438 -0.5391 -0.5624 47765TIP3 OH253357 6.251 5.805 18.731 0.0641 0.4839 0.8420 47765TIP3 H153358 6.158 5.792 18.748 0.1907 -0.8193 0.5962 47765TIP3 H253359 6.294 5.727 18.766 0.6237 -0.9873 -2.6506 47766TIP3 OH253360 6.696 10.514 3.105 -0.1062 0.1322 0.0211 47766TIP3 H153361 6.769 10.510 3.168 -0.1502 -1.6429 0.0058 47766TIP3 H253362 6.620 10.535 3.159 0.2891 1.4435 0.1184 47767TIP3 OH253363 10.444 6.480 21.111 -0.3040 0.0110 -0.0895 47767TIP3 H153364 10.516 6.419 21.093 0.3605 0.9367 -0.6401 47767TIP3 H253365 10.426 6.522 21.027 -0.5647 0.7782 0.3445 47768TIP3 OH253366 10.294 8.841 2.166 0.4015 -0.2677 -0.1943 47768TIP3 H153367 10.277 8.915 2.224 2.0826 0.3800 -0.4718 47768TIP3 H253368 10.213 8.832 2.115 -0.4379 0.2907 0.9818 47769TIP3 OH253369 7.141 9.645 20.299 0.7398 0.3340 0.2079 47769TIP3 H153370 7.074 9.647 20.368 0.0565 -1.5911 -0.3464 47769TIP3 H253371 7.206 9.582 20.330 1.0323 0.3361 -0.3929 47770TIP3 OH253372 6.306 0.106 19.523 0.1544 0.0396 -0.1008 47770TIP3 H153373 6.342 0.089 19.610 -0.5830 -3.1402 -0.3023 47770TIP3 H253374 6.351 0.044 19.466 -0.3794 1.1107 -1.7521 47771TIP3 OH253375 6.497 8.542 21.843 -0.2943 -0.0599 -0.5352 47771TIP3 H153376 6.582 8.510 21.813 -0.4284 -0.2382 -0.7253 47771TIP3 H253377 6.514 8.632 21.871 0.3808 -0.6951 1.2665 47772TIP3 OH253378 9.679 3.086 22.232 0.0777 0.0923 0.5272 47772TIP3 H153379 9.760 3.085 22.283 0.3938 -0.1146 0.0415 47772TIP3 H253380 9.653 3.178 22.230 0.5107 0.2161 0.3767 47773TIP3 OH253381 9.580 1.443 19.336 0.2784 -0.1984 -0.2834 47773TIP3 H153382 9.602 1.423 19.244 0.4097 -1.2924 -0.0307 47773TIP3 H253383 9.567 1.537 19.337 -1.8680 -0.3905 -1.8980 47774TIP3 OH253384 6.169 11.551 0.787 0.3412 0.6714 -0.7478 47774TIP3 H153385 6.130 11.485 0.845 -2.4677 2.2293 -0.6808 47774TIP3 H253386 6.160 11.514 0.699 -1.0988 0.8609 -0.7018 47775TIP3 OH253387 6.392 9.953 3.401 -0.2375 -0.6690 0.0231 47775TIP3 H153388 6.447 9.987 3.472 0.5479 -1.9435 0.0569 47775TIP3 H253389 6.440 9.975 3.321 -0.5195 -0.3084 -0.0498 47776TIP3 OH253390 4.891 10.949 1.296 0.1809 -0.4522 -0.1823 47776TIP3 H153391 4.965 10.983 1.245 1.6296 -0.8857 1.5123 47776TIP3 H253392 4.910 10.856 1.306 0.5038 -0.2128 1.9323 47777TIP3 OH253393 6.203 6.817 20.178 -0.4292 0.7641 -0.1704 47777TIP3 H153394 6.169 6.742 20.129 1.0809 -0.6857 0.8575 47777TIP3 H253395 6.201 6.890 20.115 -1.2433 -0.3182 -1.4535 47778TIP3 OH253396 10.156 1.353 0.430 -0.1133 -0.0186 -0.1789 47778TIP3 H153397 10.177 1.341 0.337 0.8123 0.4209 -0.0332 47778TIP3 H253398 10.210 1.427 0.458 0.8017 -1.1084 1.0863 47779TIP3 OH253399 0.293 9.337 19.754 -0.3975 -0.3047 0.7682 47779TIP3 H153400 0.321 9.307 19.667 -0.1364 1.4145 0.2147 47779TIP3 H253401 0.329 9.425 19.762 -2.9191 0.7811 1.3534 47780TIP3 OH253402 5.509 10.590 18.308 -0.2642 0.7800 -0.0462 47780TIP3 H153403 5.475 10.662 18.254 -0.2118 -1.4929 -3.4383 47780TIP3 H253404 5.550 10.531 18.245 1.7725 -1.1418 2.8303 47781TIP3 OH253405 9.821 3.332 22.019 0.3840 0.6388 0.4738 47781TIP3 H153406 9.864 3.247 22.027 0.6572 0.3921 -2.6407 47781TIP3 H253407 9.868 3.388 22.081 1.7181 -0.8870 0.9040 47782TIP3 OH253408 9.487 10.218 1.279 -0.2898 0.0345 0.7295 47782TIP3 H153409 9.567 10.168 1.266 0.3977 1.3815 -0.5804 47782TIP3 H253410 9.442 10.214 1.194 -0.9223 0.4432 1.0339 47783TIP3 OH253411 1.558 4.899 20.725 -0.3171 -0.5028 -0.1553 47783TIP3 H153412 1.612 4.913 20.802 0.1301 -0.6088 -0.4478 47783TIP3 H253413 1.489 4.839 20.754 -0.4008 -0.1998 0.2700 47784TIP3 OH253414 5.867 10.712 21.714 0.1668 -0.3344 0.5249 47784TIP3 H153415 5.946 10.763 21.733 -1.6296 1.8536 3.0205 47784TIP3 H253416 5.857 10.655 21.790 -0.8108 -0.3044 0.4297 47785TIP3 OH253417 6.917 9.488 21.935 0.1494 -0.3178 -0.0669 47785TIP3 H153418 6.837 9.441 21.912 -2.0765 2.1156 2.0623 47785TIP3 H253419 6.900 9.579 21.909 2.3969 0.2116 0.1146 47786TIP3 OH253420 3.942 6.066 0.263 -0.3763 -0.0071 -0.0371 47786TIP3 H153421 3.878 6.025 0.204 1.5144 -2.2797 -0.6989 47786TIP3 H253422 4.019 6.081 0.207 -0.1637 2.3664 0.7930 47787TIP3 OH253423 0.523 10.268 20.720 0.3284 0.2446 0.4752 47787TIP3 H153424 0.440 10.314 20.714 0.5182 0.6490 0.8765 47787TIP3 H253425 0.565 10.305 20.798 -0.7057 -2.5395 2.5240 47788TIP3 OH253426 8.828 6.318 22.292 0.2126 -0.6954 0.3200 47788TIP3 H153427 8.823 6.386 22.226 -0.5311 -0.0815 0.9863 47788TIP3 H253428 8.756 6.338 22.352 0.5031 -1.5808 0.9835 47789TIP3 OH253429 7.471 3.245 20.789 -0.2036 0.5690 0.6294 47789TIP3 H153430 7.398 3.234 20.727 -0.5632 1.5921 0.8373 47789TIP3 H253431 7.523 3.166 20.780 -0.6480 0.3851 -0.4618 47790TIP3 OH253432 7.509 0.198 1.521 -0.2402 0.0600 -0.3957 47790TIP3 H153433 7.578 0.225 1.460 -0.4591 2.2352 0.2393 47790TIP3 H253434 7.552 0.194 1.606 -0.4936 -0.4059 -0.2890 47791TIP3 OH253435 7.195 9.825 21.613 0.2624 -0.1581 -0.1273 47791TIP3 H153436 7.182 9.733 21.636 0.9524 -1.1796 -3.2906 47791TIP3 H253437 7.120 9.846 21.556 -0.1744 1.4664 0.9501 47792TIP3 OH253438 6.130 1.764 21.637 0.0366 0.0350 -0.0885 47792TIP3 H153439 6.188 1.720 21.699 0.2876 0.2709 -0.1594 47792TIP3 H253440 6.132 1.708 21.559 0.1352 0.0236 -0.0770 47793TIP3 OH253441 2.630 11.286 21.727 0.4114 0.5065 -0.0753 47793TIP3 H153442 2.700 11.321 21.672 -0.5300 1.3330 -0.8066 47793TIP3 H253443 2.564 11.256 21.664 -0.5076 1.0774 0.5851 47794TIP3 OH253444 11.292 8.088 1.665 0.0891 0.0449 -0.4435 47794TIP3 H153445 11.365 8.067 1.724 0.4743 -1.0546 -1.2841 47794TIP3 H253446 11.329 8.082 1.578 -0.9442 -0.2359 -0.8789 47795TIP3 OH253447 5.844 4.058 20.436 -0.1897 -0.3444 -0.4265 47795TIP3 H153448 5.813 4.037 20.524 1.3961 -0.6361 0.0959 47795TIP3 H253449 5.883 3.977 20.404 0.6668 0.1788 -0.7491 47796TIP3 OH253450 10.247 9.741 22.148 0.5341 -0.2123 -0.9517 47796TIP3 H153451 10.155 9.716 22.155 0.7491 -0.7872 -0.0704 47796TIP3 H253452 10.246 9.825 22.103 -0.3959 -0.3937 -1.2813 47797TIP3 OH253453 2.850 6.222 1.153 0.2398 -0.4622 0.0437 47797TIP3 H153454 2.807 6.200 1.236 0.9475 0.0208 0.5424 47797TIP3 H253455 2.874 6.137 1.116 1.0216 -0.6466 0.9284 47798TIP3 OH253456 5.413 7.054 20.324 0.6546 -0.3466 -0.4629 47798TIP3 H153457 5.413 7.007 20.407 0.0263 -0.6163 -0.6105 47798TIP3 H253458 5.501 7.039 20.288 0.1526 -2.3102 -0.9961 47799TIP3 OH253459 10.729 0.452 0.426 0.4549 0.4421 1.1141 47799TIP3 H153460 10.775 0.409 0.353 0.2887 1.1253 0.5962 47799TIP3 H253461 10.639 0.459 0.396 0.6888 2.1055 0.7399 47800TIP3 OH253462 -0.006 10.849 20.946 -0.1677 -0.0523 0.1929 47800TIP3 H153463 -0.037 10.908 20.877 1.0476 1.2541 0.7320 47800TIP3 H253464 0.085 10.830 20.921 0.0547 -0.1353 1.0620 47801TIP3 OH253465 6.343 9.468 19.586 0.0557 0.2833 -0.7403 47801TIP3 H153466 6.385 9.388 19.617 1.3254 0.8393 -0.9313 47801TIP3 H253467 6.353 9.465 19.491 0.9205 1.0756 -0.6871 47802TIP3 OH253468 7.029 1.024 2.060 -0.1111 0.1589 0.4816 47802TIP3 H153469 7.068 0.950 2.106 1.3472 -0.1327 -1.1281 47802TIP3 H253470 6.968 1.062 2.123 2.0816 0.0748 2.8203 47803TIP3 OH253471 9.106 4.096 20.870 0.5950 0.5281 -0.1740 47803TIP3 H153472 9.191 4.136 20.884 0.8878 -0.8471 2.6304 47803TIP3 H253473 9.094 4.037 20.944 -2.8068 0.6337 -0.4644 47804TIP3 OH253474 2.397 6.370 1.881 -0.2505 0.0056 0.0803 47804TIP3 H153475 2.360 6.442 1.830 -1.6817 -1.8569 -1.6575 47804TIP3 H253476 2.414 6.302 1.817 2.2764 -0.7967 1.4969 47805TIP3 OH253477 11.108 2.495 22.322 -0.0550 -0.0599 0.6995 47805TIP3 H153478 11.134 2.556 22.391 -0.1174 1.5355 -0.6201 47805TIP3 H253479 11.105 2.549 22.243 -0.5141 -1.7140 -0.4540 47806TIP3 OH253480 1.347 1.085 19.380 -0.5582 -0.2193 0.3757 47806TIP3 H153481 1.254 1.063 19.385 -0.4571 -0.8098 -0.2183 47806TIP3 H253482 1.350 1.163 19.325 -0.5346 -1.4325 -1.3918 47807TIP3 OH253483 8.719 5.001 22.431 -0.2773 0.1788 -0.2123 47807TIP3 H153484 8.787 4.998 22.498 0.8130 1.7948 -1.1972 47807TIP3 H253485 8.726 4.916 22.387 0.9435 0.2263 -0.1464 47808TIP3 OH253486 5.557 6.896 1.077 0.1119 0.3431 -0.3022 47808TIP3 H153487 5.525 6.811 1.047 -0.0833 1.1637 -2.6005 47808TIP3 H253488 5.544 6.895 1.172 2.3546 -3.1057 0.1202 47809TIP3 OH253489 7.552 5.447 19.566 -0.2398 0.3028 -0.2878 47809TIP3 H153490 7.569 5.352 19.563 0.3692 0.4169 -0.6041 47809TIP3 H253491 7.615 5.480 19.631 0.7826 0.7335 -1.4655 47810TIP3 OH253492 3.702 9.209 21.144 -0.2115 -0.1482 0.6118 47810TIP3 H153493 3.680 9.127 21.188 -0.9378 -0.3552 -0.1214 47810TIP3 H253494 3.617 9.247 21.121 0.1204 -0.9494 -2.2672 47811TIP3 OH253495 1.290 3.556 21.300 -0.5785 0.6247 0.5840 47811TIP3 H153496 1.347 3.497 21.350 -0.6618 0.9313 1.0434 47811TIP3 H253497 1.240 3.497 21.243 0.8519 0.4111 -0.5214 47812TIP3 OH253498 7.969 4.997 1.422 -0.1054 0.2685 -0.5490 47812TIP3 H153499 7.930 4.924 1.471 0.1486 -0.8366 -1.9229 47812TIP3 H253500 8.044 5.024 1.475 -0.8940 0.3314 0.5596 47813TIP3 OH253501 9.003 7.752 1.431 0.1912 -0.1138 -0.3666 47813TIP3 H153502 8.992 7.657 1.427 1.3032 -0.3907 1.6065 47813TIP3 H253503 8.995 7.773 1.524 1.1145 1.5641 -0.6240 47814TIP3 OH253504 7.898 8.594 21.602 0.3735 -0.6280 -0.0880 47814TIP3 H153505 7.891 8.588 21.507 -0.3438 -1.6149 0.0140 47814TIP3 H253506 7.907 8.503 21.631 -1.3231 -0.5148 0.9094 47815TIP3 OH253507 2.751 6.543 19.088 0.0382 0.2888 0.5239 47815TIP3 H153508 2.789 6.545 19.000 0.7029 -0.5470 0.7820 47815TIP3 H253509 2.656 6.545 19.072 0.1412 -0.2006 -0.2320 47816TIP3 OH253510 0.853 10.481 0.119 0.2815 -0.0339 -0.0217 47816TIP3 H153511 0.938 10.521 0.098 -0.2111 0.2212 -1.7007 47816TIP3 H253512 0.816 10.458 0.034 -1.1123 -0.6201 0.7122 47817TIP3 OH253513 4.730 7.582 0.568 0.4363 -0.6186 -0.0478 47817TIP3 H153514 4.670 7.513 0.539 0.3871 -0.6182 0.0517 47817TIP3 H253515 4.686 7.663 0.545 -0.2948 -0.5807 1.3516 47818TIP3 OH253516 11.079 8.904 1.826 -0.0480 0.0451 -0.0474 47818TIP3 H153517 11.167 8.924 1.858 -0.4369 0.7233 0.6173 47818TIP3 H253518 11.075 8.808 1.826 0.5027 0.0168 0.4230 47819TIP3 OH253519 10.022 10.831 1.475 0.1454 -0.1819 -0.2612 47819TIP3 H153520 9.999 10.815 1.567 3.1681 -1.5377 0.3748 47819TIP3 H253521 9.973 10.765 1.426 -1.7910 0.7884 0.2318 47820TIP3 OH253522 5.077 8.968 1.635 -0.7084 0.4076 0.2153 47820TIP3 H153523 5.157 8.918 1.649 -1.4109 -0.7285 0.2890 47820TIP3 H253524 5.085 9.000 1.545 0.4959 1.5819 0.7135 47821TIP3 OH253525 1.241 2.662 18.591 -0.2315 -0.4842 0.1071 47821TIP3 H153526 1.316 2.642 18.535 -1.2243 -1.7476 -0.8155 47821TIP3 H253527 1.167 2.668 18.531 -0.7770 1.6871 0.8750 47822TIP3 OH253528 7.776 6.877 20.596 0.7375 -0.6879 0.0508 47822TIP3 H153529 7.693 6.901 20.639 0.3302 1.6484 -1.7936 47822TIP3 H253530 7.834 6.951 20.614 1.1460 -0.5290 -1.7895 47823TIP3 OH253531 4.199 10.369 20.275 0.5372 0.0666 -0.1225 47823TIP3 H153532 4.153 10.420 20.208 1.1611 -1.6937 -1.9793 47823TIP3 H253533 4.130 10.342 20.336 0.2220 3.3075 1.1811 47824TIP3 OH253534 8.768 3.518 20.455 -0.0085 0.6420 0.0274 47824TIP3 H153535 8.767 3.511 20.550 -0.1364 0.8517 0.0421 47824TIP3 H253536 8.854 3.554 20.434 -0.2798 1.3595 0.1185 47825TIP3 OH253537 1.549 5.200 19.250 -0.4431 -0.2135 0.2413 47825TIP3 H153538 1.620 5.164 19.197 -0.3550 -0.1076 0.2888 47825TIP3 H253539 1.591 5.233 19.329 -0.5531 -0.2115 0.2997 47826TIP3 OH253540 3.717 10.183 0.863 0.4588 -0.1524 -0.1881 47826TIP3 H153541 3.670 10.266 0.861 -1.0307 -0.9597 -0.2123 47826TIP3 H253542 3.703 10.150 0.951 2.9366 0.6128 0.5754 47827TIP3 OH253543 2.849 10.600 0.736 0.1497 0.2708 0.0237 47827TIP3 H153544 2.847 10.687 0.694 1.9225 0.2020 -0.2770 47827TIP3 H253545 2.890 10.616 0.821 0.2417 -0.2419 0.0737 47828TIP3 OH253546 6.777 1.301 1.906 -0.2303 -0.3743 0.1788 47828TIP3 H153547 6.726 1.340 1.976 -2.0750 -0.3802 -1.0930 47828TIP3 H253548 6.793 1.372 1.845 1.0751 -0.4425 0.4141 47829TIP3 OH253549 3.871 3.729 0.218 1.1668 0.1880 1.0250 47829TIP3 H153550 3.831 3.751 0.133 1.3616 -1.5165 0.4665 47829TIP3 H253551 3.803 3.752 0.282 -0.6178 -2.1553 0.1261 47830TIP3 OH253552 3.062 4.869 19.680 0.6244 -0.0958 -0.0361 47830TIP3 H153553 3.088 4.953 19.719 -0.8601 0.0759 0.6472 47830TIP3 H253554 2.971 4.882 19.653 -0.2422 -2.0020 1.6877 47831TIP3 OH253555 2.193 7.247 20.039 0.0852 -0.3226 1.1087 47831TIP3 H153556 2.256 7.197 19.986 -0.0176 -0.0500 0.7192 47831TIP3 H253557 2.208 7.218 20.128 0.3489 -0.7059 0.9414 47832TIP3 OH253558 4.825 4.717 1.485 0.6987 -0.2414 0.0417 47832TIP3 H153559 4.772 4.764 1.421 1.3532 -0.1384 -0.4380 47832TIP3 H253560 4.883 4.662 1.432 -0.3700 -1.9754 0.5945 47833TIP3 OH253561 8.250 7.962 3.505 -0.1419 -0.1980 0.4300 47833TIP3 H153562 8.198 7.882 3.518 -0.1688 -0.5940 -1.6455 47833TIP3 H253563 8.188 8.025 3.469 0.4289 -0.1206 -0.4525 47834TIP3 OH253564 11.222 10.839 1.244 -0.3879 0.3802 -0.8165 47834TIP3 H153565 11.169 10.905 1.289 -0.7404 -0.6668 0.3826 47834TIP3 H253566 11.191 10.756 1.280 0.3672 -0.4085 -1.9368 47835TIP3 OH253567 6.558 4.331 19.987 -0.0047 0.2417 0.2608 47835TIP3 H153568 6.577 4.423 20.008 -0.0389 0.5496 -0.9816 47835TIP3 H253569 6.498 4.303 20.056 1.8458 0.4127 2.0543 47836TIP3 OH253570 1.384 10.014 19.661 -0.1727 0.4345 0.2878 47836TIP3 H153571 1.344 10.043 19.743 -1.1965 -1.9345 0.7037 47836TIP3 H253572 1.339 10.065 19.593 -1.0844 0.6692 1.0450 47837TIP3 OH253573 3.656 10.209 20.098 -0.4322 -0.6477 0.4177 47837TIP3 H153574 3.696 10.129 20.133 -0.9290 -0.5151 1.3274 47837TIP3 H253575 3.589 10.178 20.038 1.1905 -0.8780 -1.3867 47838TIP3 OH253576 4.391 4.005 0.183 -0.1899 0.0371 -0.3042 47838TIP3 H153577 4.370 3.962 0.100 -0.4421 0.5408 -0.5030 47838TIP3 H253578 4.460 4.067 0.161 -0.6491 0.5687 -0.2461 47839TIP3 OH253579 10.996 6.140 21.856 -0.4644 -0.3814 0.3700 47839TIP3 H153580 10.978 6.130 21.763 1.4778 -0.8706 -0.0093 47839TIP3 H253581 10.942 6.073 21.899 -2.4931 0.8088 -0.2145 47840TIP3 OH253582 1.321 0.209 1.477 -0.0372 -0.0623 -0.2202 47840TIP3 H153583 1.277 0.284 1.436 -0.6236 1.3754 2.7523 47840TIP3 H253584 1.252 0.163 1.523 0.4032 -2.2906 -1.6330 47841TIP3 OH253585 0.185 11.113 3.496 -0.2044 -0.0657 -0.2553 47841TIP3 H153586 0.270 11.113 3.539 0.4283 2.3105 -1.3337 47841TIP3 H253587 0.123 11.134 3.566 0.3082 -0.0866 0.2153 47842TIP3 OH253588 1.819 9.820 0.358 0.2586 0.1637 0.2420 47842TIP3 H153589 1.783 9.736 0.388 -2.0027 1.3742 1.1756 47842TIP3 H253590 1.771 9.839 0.277 1.0526 0.3872 -0.1905 47843TIP3 OH253591 6.676 11.274 20.194 -0.0456 -0.0945 -0.5093 47843TIP3 H153592 6.663 11.350 20.138 0.1991 -0.3092 -0.8551 47843TIP3 H253593 6.751 11.297 20.248 -0.6988 0.3949 0.2219 47844TIP3 OH253594 3.693 9.972 20.584 0.3584 -0.5936 -0.2133 47844TIP3 H153595 3.624 9.957 20.519 -1.3437 2.4571 0.6892 47844TIP3 H253596 3.673 9.912 20.656 -1.2884 0.1307 -0.0435 47845TIP3 OH253597 7.639 3.267 0.594 -0.0356 0.0935 0.0964 47845TIP3 H153598 7.696 3.227 0.660 -1.2660 0.0173 1.1400 47845TIP3 H253599 7.568 3.308 0.644 -1.1217 -0.1507 -1.1755 47846TIP3 OH253600 8.781 4.323 22.178 -0.3424 -0.0697 0.6772 47846TIP3 H153601 8.763 4.234 22.148 0.0764 0.4146 -1.1629 47846TIP3 H253602 8.737 4.330 22.263 -1.1361 -1.7270 0.4381 47847TIP3 OH253603 11.220 4.268 20.056 -0.0247 0.4836 0.1608 47847TIP3 H153604 11.311 4.270 20.086 -0.5866 0.6909 2.0117 47847TIP3 H253605 11.207 4.178 20.025 0.6163 0.2422 0.5689 47848TIP3 OH253606 2.900 8.260 20.745 -0.7681 0.4301 -0.1141 47848TIP3 H153607 2.833 8.202 20.782 -1.3263 -1.4041 -3.6423 47848TIP3 H253608 2.959 8.276 20.818 -2.5443 -1.6616 1.9765 47849TIP3 OH253609 6.698 8.182 1.907 -0.0599 -0.1898 -0.6435 47849TIP3 H153610 6.702 8.092 1.874 -1.1966 -0.3652 -0.3460 47849TIP3 H253611 6.708 8.174 2.002 -0.3335 -0.0149 -0.5990 47850TIP3 OH253612 4.026 9.107 21.154 -0.2725 0.4845 0.5347 47850TIP3 H153613 4.003 9.071 21.239 -1.3888 -1.0858 -0.3756 47850TIP3 H253614 3.942 9.119 21.110 0.3551 -0.4258 -0.9818 47851TIP3 OH253615 9.416 9.404 19.465 0.3598 -0.0756 -0.3352 47851TIP3 H153616 9.504 9.392 19.429 1.5383 -0.2622 2.4113 47851TIP3 H253617 9.428 9.400 19.560 -2.4062 1.4065 0.1707 47852TIP3 OH253618 8.100 5.758 0.790 -0.3539 0.3562 0.4816 47852TIP3 H153619 8.010 5.787 0.780 -0.4722 -0.3213 -0.4713 47852TIP3 H253620 8.151 5.839 0.797 -0.8478 0.7663 -0.5966 47853TIP3 OH253621 5.365 6.503 18.969 -0.1015 0.4704 -0.9504 47853TIP3 H153622 5.433 6.444 19.001 -1.4329 -0.3165 0.5645 47853TIP3 H253623 5.322 6.535 19.048 -1.0491 1.5091 -1.8532 47854TIP3 OH253624 8.628 10.991 2.440 -0.7806 -0.3839 -0.2802 47854TIP3 H153625 8.537 11.019 2.428 -0.1351 1.2092 -1.8959 47854TIP3 H253626 8.651 10.950 2.357 0.1982 -0.1061 -0.1533 47855TIP3 OH253627 5.860 11.400 0.077 -0.3610 0.0558 0.7126 47855TIP3 H153628 5.796 11.456 0.120 -1.9727 -1.7647 0.7902 47855TIP3 H253629 5.818 11.315 0.071 0.6153 -0.3117 -2.6039 47856TIP3 OH253630 2.626 1.424 21.025 0.1711 -0.1342 -0.2207 47856TIP3 H153631 2.585 1.340 21.006 -0.3057 0.4890 -2.1601 47856TIP3 H253632 2.675 1.445 20.945 0.9928 1.0327 0.5636 47857TIP3 OH253633 2.757 9.020 21.739 0.2294 -0.1011 0.1631 47857TIP3 H153634 2.668 9.024 21.774 0.3570 -1.8130 0.7724 47857TIP3 H253635 2.745 9.018 21.644 -0.2891 1.2083 0.1854 47858TIP3 OH253636 6.155 4.046 21.434 -0.0522 -0.3035 0.5851 47858TIP3 H153637 6.066 4.072 21.413 -0.7062 -0.9229 2.3743 47858TIP3 H253638 6.187 4.001 21.356 -1.5426 -0.6590 0.1639 47859TIP3 OH253639 4.085 7.907 1.979 0.2666 -1.0072 -0.3852 47859TIP3 H153640 4.113 7.974 1.916 -1.4577 0.0289 -0.1000 47859TIP3 H253641 4.015 7.860 1.934 -0.8356 -0.3921 0.6430 47860TIP3 OH253642 1.221 9.528 1.973 -0.2836 0.0624 -0.3454 47860TIP3 H153643 1.214 9.450 2.027 -1.4565 -0.0870 -0.6824 47860TIP3 H253644 1.290 9.507 1.910 -0.2103 -0.4885 -0.0918 47861TIP3 OH253645 6.501 8.551 20.668 -0.0921 0.2532 0.1072 47861TIP3 H153646 6.459 8.467 20.647 -0.5614 0.2395 1.0632 47861TIP3 H253647 6.430 8.614 20.666 0.0330 0.4153 0.6481 47862TIP3 OH253648 6.116 9.246 4.227 -0.4056 -0.9271 -0.5341 47862TIP3 H153649 6.077 9.271 4.143 -1.3357 -1.1053 -0.1626 47862TIP3 H253650 6.205 9.217 4.205 -0.8298 -1.5043 -1.5279 47863TIP3 OH253651 8.218 8.782 1.282 -0.3633 -0.6484 -0.4135 47863TIP3 H153652 8.289 8.785 1.218 0.7936 -1.7885 0.7547 47863TIP3 H253653 8.163 8.857 1.260 1.7524 0.9100 -0.7730 47864TIP3 OH253654 11.131 0.925 20.439 0.1579 0.2041 0.1642 47864TIP3 H153655 11.122 0.960 20.350 -0.0620 -0.2641 -0.0059 47864TIP3 H253656 11.148 1.001 20.494 -0.4851 0.5942 -0.1682 47865TIP3 OH253657 4.960 9.599 2.799 0.6244 0.6377 0.0282 47865TIP3 H153658 4.874 9.593 2.842 0.4181 -0.5681 -0.5397 47865TIP3 H253659 4.952 9.675 2.742 -0.7908 -0.6255 -1.5576 47866TIP3 OH253660 3.921 3.486 21.816 -0.9154 0.1248 -0.1359 47866TIP3 H153661 3.878 3.401 21.824 0.2421 -0.4034 0.9147 47866TIP3 H253662 3.866 3.545 21.867 -1.2245 -0.2115 -0.0770 47867TIP3 OH253663 2.347 9.487 21.998 -0.7663 -0.0901 -0.3906 47867TIP3 H153664 2.316 9.519 21.914 -4.0465 2.1931 1.4572 47867TIP3 H253665 2.270 9.448 22.040 0.4247 -0.0777 2.0185 47868TIP3 OH253666 3.935 10.027 2.330 -0.6735 -0.6178 0.1154 47868TIP3 H153667 3.887 10.039 2.248 -2.0616 -0.2387 0.9496 47868TIP3 H253668 4.002 10.096 2.328 -1.7285 0.4366 0.0068 47869TIP3 OH253669 10.861 2.120 21.044 -0.5961 -0.3266 -0.4695 47869TIP3 H153670 10.784 2.172 21.022 0.2479 1.3566 0.3389 47869TIP3 H253671 10.839 2.080 21.128 -0.1746 1.1398 0.3738 47870TIP3 OH253672 7.129 10.038 1.692 0.1613 0.1250 -0.4601 47870TIP3 H153673 7.156 10.058 1.602 0.6004 -0.9374 -0.5785 47870TIP3 H253674 7.178 10.101 1.745 0.3161 0.4052 -0.9252 47871TIP3 OH253675 1.516 6.189 13.202 0.0902 0.1593 -0.1851 47871TIP3 H153676 1.497 6.273 13.160 -0.1780 0.6416 0.8567 47871TIP3 H253677 1.433 6.163 13.241 0.1893 -0.5735 -0.4583 47872TIP3 OH253678 5.785 0.335 3.022 0.1872 -0.1227 0.3693 47872TIP3 H153679 5.868 0.381 3.019 -0.0924 0.4131 0.6404 47872TIP3 H253680 5.742 0.368 3.101 -0.3239 -0.3229 0.1830 47873TIP3 OH253681 4.202 6.496 19.549 0.1200 0.5884 0.0881 47873TIP3 H153682 4.232 6.406 19.537 -0.3212 0.3201 0.9156 47873TIP3 H253683 4.171 6.523 19.463 -0.0191 -0.1563 -0.1049 47874TIP3 OH253684 4.053 6.580 21.197 0.2231 -0.1012 0.0465 47874TIP3 H153685 4.011 6.506 21.239 -3.1099 1.5659 0.0018 47874TIP3 H253686 3.981 6.634 21.166 2.4930 2.0915 -1.8770 47875TIP3 OH253687 8.457 1.706 0.264 0.1593 0.8673 -0.2007 47875TIP3 H153688 8.375 1.704 0.313 0.5158 0.1164 0.3740 47875TIP3 H253689 8.434 1.670 0.178 -0.4565 2.1502 -0.6041 47876TIP3 OH253690 2.221 0.775 0.372 0.1524 -0.2979 0.2057 47876TIP3 H153691 2.161 0.785 0.299 -0.2952 0.7955 0.7064 47876TIP3 H253692 2.211 0.855 0.423 3.4779 0.8785 -0.7277 47877TIP3 OH253693 8.269 5.608 15.042 0.7572 -0.0731 -0.2994 47877TIP3 H153694 8.175 5.623 15.033 0.1408 -2.9316 0.5069 47877TIP3 H253695 8.297 5.675 15.105 -0.6798 0.9224 -0.6598 47878TIP3 OH253696 3.205 8.628 18.837 -0.5652 -0.5113 0.0290 47878TIP3 H153697 3.290 8.665 18.863 -0.5523 -0.7700 0.3596 47878TIP3 H253698 3.190 8.662 18.749 -1.0930 1.2057 0.7532 47879TIP3 OH253699 8.402 10.294 22.281 0.1259 -0.1137 0.2754 47879TIP3 H153700 8.468 10.225 22.278 -0.2353 -0.4237 -1.1200 47879TIP3 H253701 8.396 10.325 22.191 -0.6551 0.8589 0.6433 47880TIP3 OH253702 2.872 7.070 21.689 0.4328 0.0020 -0.3354 47880TIP3 H153703 2.786 7.029 21.683 0.5403 -0.4017 0.7210 47880TIP3 H253704 2.857 7.150 21.740 0.6006 0.1784 -0.5628 47881TIP3 OH253705 9.682 1.482 22.442 -0.3530 -0.3790 -0.4899 47881TIP3 H153706 9.592 1.513 22.450 -0.2950 -0.1179 -0.8404 47881TIP3 H253707 9.692 1.460 22.349 0.4919 1.3039 -0.8486 47882TIP3 OH253708 10.001 6.048 2.695 -0.5212 -0.2802 -0.2634 47882TIP3 H153709 9.971 6.068 2.606 0.6689 0.0573 -0.6178 47882TIP3 H253710 9.964 5.962 2.714 -4.1163 1.2540 0.5134 47883TIP3 OH253711 7.576 8.275 20.124 0.2514 -0.3285 -0.3110 47883TIP3 H153712 7.599 8.304 20.035 1.7288 0.2500 0.2209 47883TIP3 H253713 7.642 8.208 20.144 2.4703 2.2290 1.7332 47884TIP3 OH253714 7.360 2.427 3.336 0.4125 0.1487 -0.0465 47884TIP3 H153715 7.406 2.500 3.293 1.2918 -0.5647 -0.3371 47884TIP3 H253716 7.307 2.470 3.404 3.0035 0.8971 1.6655 47885TIP3 OH253717 0.706 4.959 22.479 0.2452 -0.4027 0.1111 47885TIP3 H153718 0.726 5.043 22.519 -0.7592 0.5773 -1.3162 47885TIP3 H253719 0.783 4.938 22.426 -0.2669 0.6821 -1.1366 47886TIP3 OH253720 3.507 11.402 1.267 -0.2797 -0.2969 -0.0717 47886TIP3 H153721 3.598 11.381 1.285 0.1251 1.2988 -0.1177 47886TIP3 H253722 3.511 11.473 1.202 -1.4366 1.6228 1.8156 47887TIP3 OH253723 2.852 11.020 12.450 -0.3903 0.7074 -0.7379 47887TIP3 H153724 2.793 10.950 12.476 2.1045 -1.3244 -0.1116 47887TIP3 H253725 2.882 10.994 12.363 2.3160 -0.3764 0.4094 47888TIP3 OH253726 3.707 0.173 1.425 -0.3160 -0.3787 -0.0573 47888TIP3 H153727 3.797 0.204 1.424 -0.1236 -0.8830 0.8615 47888TIP3 H253728 3.703 0.110 1.353 -0.1484 0.2118 -0.5908 47889TIP3 OH253729 4.964 5.677 1.070 -0.4789 0.0528 -0.7892 47889TIP3 H153730 4.924 5.639 0.991 -1.1477 0.7290 -0.7881 47889TIP3 H253731 4.962 5.771 1.055 0.5057 0.1276 -0.4780 47890TIP3 OH253732 2.051 2.036 21.920 0.5356 0.2011 0.2548 47890TIP3 H153733 1.960 2.011 21.904 -0.4578 2.1897 2.2834 47890TIP3 H253734 2.093 1.955 21.949 -0.3059 -0.9394 -1.5051 47891TIP3 OH253735 7.862 4.578 2.328 0.1710 -0.0930 0.4633 47891TIP3 H153736 7.861 4.646 2.396 0.0639 0.8846 -0.4879 47891TIP3 H253737 7.931 4.605 2.268 -0.2722 -0.4967 -0.2425 47892TIP3 OH253738 3.571 10.596 1.329 0.1996 -0.5476 0.1134 47892TIP3 H153739 3.556 10.574 1.421 0.1122 -1.1995 -0.0568 47892TIP3 H253740 3.501 10.658 1.308 0.7521 0.3216 0.7307 47893TIP3 OH253741 6.406 8.644 1.110 -0.1079 -0.3291 -0.5500 47893TIP3 H153742 6.381 8.560 1.073 -1.0328 -0.4587 0.3291 47893TIP3 H253743 6.451 8.622 1.192 0.6135 0.0091 -0.8390 47894TIP3 OH253744 6.412 0.271 3.026 0.2594 -0.3062 0.1017 47894TIP3 H153745 6.401 0.207 2.956 0.0064 0.0060 -0.1521 47894TIP3 H253746 6.340 0.333 3.013 1.0584 0.5815 -0.2623 47895TIP3 OH253747 10.630 6.668 21.905 -0.0116 -0.2032 0.5727 47895TIP3 H153748 10.640 6.696 21.814 0.9413 -2.0440 0.0586 47895TIP3 H253749 10.618 6.750 21.954 -0.1203 0.8591 -1.1325 47896TIP3 OH253750 0.593 9.753 20.206 0.0130 0.4378 -0.8269 47896TIP3 H153751 0.669 9.744 20.264 0.3199 -0.4779 -1.3522 47896TIP3 H253752 0.539 9.676 20.225 -1.3299 1.5794 0.2778 47897TIP3 OH253753 7.772 6.259 0.931 -0.7587 0.2116 -0.3194 47897TIP3 H153754 7.712 6.233 1.001 1.6766 0.4619 2.0226 47897TIP3 H253755 7.747 6.349 0.910 -0.6628 0.6827 1.3606 47898TIP3 OH253756 2.209 11.130 22.430 0.0064 0.4465 -0.0087 47898TIP3 H153757 2.211 11.035 22.419 -2.2004 0.3472 -0.0109 47898TIP3 H253758 2.297 11.159 22.405 0.7552 -1.5876 0.0961 47899TIP3 OH253759 8.190 1.209 3.669 -0.4510 0.2799 -0.1185 47899TIP3 H153760 8.211 1.300 3.691 -0.7610 0.4349 -0.4473 47899TIP3 H253761 8.244 1.157 3.728 0.4835 0.6717 -0.6116 47900TIP3 OH253762 5.798 2.922 22.281 -0.0655 -0.4540 0.2016 47900TIP3 H153763 5.860 2.853 22.256 0.5707 0.2125 -0.0730 47900TIP3 H253764 5.852 2.996 22.306 -0.7347 -0.3025 1.2548 47901TIP3 OH253765 8.963 7.394 0.029 -0.0113 0.0502 0.7933 47901TIP3 H153766 8.954 7.391 -0.066 0.9914 0.1840 0.6770 47901TIP3 H253767 9.015 7.473 0.046 -2.7802 1.8086 1.7136 47902TIP3 OH253768 4.937 2.180 1.440 0.2438 -0.6861 0.3769 47902TIP3 H153769 4.953 2.136 1.357 1.8592 -1.8979 1.2863 47902TIP3 H253770 4.896 2.114 1.496 0.1604 -0.2131 0.8919 47903TIP3 OH253771 11.217 10.474 2.604 -0.4110 -0.3642 -0.0674 47903TIP3 H153772 11.193 10.565 2.617 0.3282 -0.1462 -0.1804 47903TIP3 H253773 11.165 10.446 2.529 0.1584 0.2904 -0.7218 47904TIP3 OH253774 2.280 3.498 0.218 0.5732 -0.0092 0.1550 47904TIP3 H153775 2.293 3.529 0.307 0.2792 0.4876 0.0295 47904TIP3 H253776 2.277 3.403 0.226 0.3887 0.0389 0.6981 47905TIP3 OH253777 3.841 9.304 19.544 -0.7391 0.1510 -0.6464 47905TIP3 H153778 3.916 9.359 19.566 -0.9050 0.7494 -1.5108 47905TIP3 H253779 3.807 9.341 19.462 -2.5819 0.5418 0.2265 47906TIP3 OH253780 0.009 7.315 0.487 -0.1390 0.6402 0.5888 47906TIP3 H153781 0.032 7.240 0.433 1.7329 1.6187 -0.0733 47906TIP3 H253782 0.051 7.298 0.571 -1.3051 0.0892 1.0766 47907TIP3 OH253783 10.848 5.881 20.022 -0.7965 -0.0425 -0.0533 47907TIP3 H153784 10.870 5.948 20.087 0.3147 -0.4266 -0.0133 47907TIP3 H253785 10.931 5.862 19.979 -1.0333 -1.5977 0.1208 47908TIP3 OH253786 11.065 9.759 22.235 -0.1753 0.2109 -0.5174 47908TIP3 H153787 11.157 9.737 22.217 -0.5483 -0.8761 -1.1898 47908TIP3 H253788 11.018 9.728 22.158 -1.5828 -2.5815 1.3392 47909TIP3 OH253789 2.391 7.091 19.177 0.5722 0.6881 -0.2593 47909TIP3 H153790 2.300 7.116 19.164 -0.1879 -1.6370 0.1267 47909TIP3 H253791 2.431 7.100 19.091 -0.4656 0.1215 -0.8180 47910TIP3 OH253792 6.075 9.511 0.265 0.5892 0.1588 -0.0070 47910TIP3 H153793 6.025 9.540 0.189 -2.8605 -2.3335 1.0647 47910TIP3 H253794 6.129 9.439 0.233 -0.4240 -0.4983 -0.2946 47911TIP3 OH253795 7.309 4.326 2.178 -0.4651 -0.5988 -0.3259 47911TIP3 H153796 7.305 4.395 2.245 1.6531 -0.7755 0.0414 47911TIP3 H253797 7.265 4.251 2.219 0.9351 -0.7527 0.9812 47912TIP3 OH253798 10.410 0.463 1.935 -0.1181 0.5500 0.6617 47912TIP3 H153799 10.461 0.398 1.983 3.0144 0.8972 -1.8547 47912TIP3 H253800 10.394 0.533 1.999 -1.0368 -1.3212 2.6065 47913TIP3 OH253801 6.198 0.445 19.966 0.1615 -0.2427 -0.0283 47913TIP3 H153802 6.103 0.444 19.949 0.0103 -1.4292 0.7495 47913TIP3 H253803 6.206 0.427 20.060 1.1941 -2.3769 -0.4600 47914TIP3 OH253804 6.934 0.364 20.379 0.3665 -0.4767 0.5257 47914TIP3 H153805 7.001 0.403 20.435 1.1719 -2.9121 1.3816 47914TIP3 H253806 6.982 0.332 20.302 -0.0364 -0.8929 0.4395 47915TIP3 OH253807 3.823 6.611 2.079 0.4932 -0.2723 0.0376 47915TIP3 H153808 3.867 6.695 2.092 2.3402 -1.0016 -1.0888 47915TIP3 H253809 3.771 6.598 2.158 -1.0760 2.6061 -0.4025 47916TIP3 OH253810 7.293 10.462 3.186 0.1882 0.5495 -0.2041 47916TIP3 H153811 7.353 10.433 3.255 -1.4573 0.3885 1.2488 47916TIP3 H253812 7.242 10.532 3.227 -1.4646 -0.1728 -0.9336 47917TIP3 OH253813 1.209 11.115 20.748 -0.0773 -0.2444 -0.3395 47917TIP3 H153814 1.203 11.104 20.653 0.3367 -0.0321 -0.3936 47917TIP3 H253815 1.121 11.142 20.774 -0.5349 -1.4953 -0.4869 47918TIP3 OH253816 3.027 8.891 1.023 -0.3314 0.3452 -0.0241 47918TIP3 H153817 3.010 8.894 0.929 -0.7287 -2.8370 -0.1347 47918TIP3 H253818 3.123 8.886 1.029 -0.3252 0.1571 -0.2667 47919TIP3 OH253819 7.119 3.705 20.001 0.1536 0.6610 0.1830 47919TIP3 H153820 7.160 3.623 20.028 1.0416 1.5232 1.5284 47919TIP3 H253821 7.044 3.678 19.948 -1.1304 -1.1223 2.7371 47920TIP3 OH253822 9.755 4.957 1.578 0.6660 0.3088 0.1383 47920TIP3 H153823 9.768 4.908 1.659 -1.8978 -0.1006 0.4120 47920TIP3 H253824 9.842 4.987 1.552 1.7361 -0.8385 2.2199 47921TIP3 OH253825 6.961 4.464 0.789 -0.8650 -0.0909 -0.3547 47921TIP3 H153826 6.931 4.534 0.731 -2.1090 -0.2622 0.0576 47921TIP3 H253827 7.011 4.510 0.857 1.0550 0.0630 -1.7903 47922TIP3 OH253828 10.667 9.369 19.607 -0.4101 -0.3293 0.1255 47922TIP3 H153829 10.623 9.303 19.660 -0.1329 -0.2218 0.4892 47922TIP3 H253830 10.710 9.318 19.538 0.6762 -0.6476 1.0038 47923TIP3 OH253831 2.789 3.768 2.525 0.2788 -0.3042 -0.4106 47923TIP3 H153832 2.701 3.750 2.558 0.3655 -0.6749 -0.3835 47923TIP3 H253833 2.847 3.712 2.578 0.5790 0.2683 -0.1157 47924TIP3 OH253834 1.632 0.813 1.559 -0.2702 0.1359 -0.5203 47924TIP3 H153835 1.697 0.829 1.491 0.1890 -0.0107 -0.1269 47924TIP3 H253836 1.588 0.897 1.571 -1.9348 -0.3788 -2.5790 47925TIP3 OH253837 9.737 5.294 0.253 0.1390 -0.2262 0.0975 47925TIP3 H153838 9.692 5.267 0.333 0.2519 0.0230 0.2436 47925TIP3 H253839 9.828 5.266 0.265 0.1502 -0.2164 0.0407 47926TIP3 OH253840 7.206 9.707 1.424 -0.5123 0.1383 -0.2748 47926TIP3 H153841 7.166 9.657 1.353 -1.5519 -0.5920 0.7953 47926TIP3 H253842 7.238 9.787 1.382 0.7215 -1.1461 -1.9423 47927TIP3 OH253843 7.949 9.446 2.849 -0.9300 0.1136 0.6099 47927TIP3 H153844 7.881 9.502 2.813 -1.0444 -0.1514 0.4185 47927TIP3 H253845 7.984 9.398 2.774 0.5815 1.4072 0.4192 47928TIP3 OH253846 1.396 2.201 0.783 -0.3014 -0.4702 -0.0769 47928TIP3 H153847 1.488 2.226 0.797 -0.7419 -0.2272 3.1845 47928TIP3 H253848 1.349 2.284 0.782 -0.6378 -0.6631 -0.2418 47929TIP3 OH253849 7.712 4.395 21.930 0.0465 0.8321 0.0985 47929TIP3 H153850 7.790 4.420 21.880 1.2205 -0.1472 1.3499 47929TIP3 H253851 7.698 4.303 21.906 -0.1887 0.7543 0.5390 47930TIP3 OH253852 9.370 8.037 1.199 0.2692 0.3326 -0.7390 47930TIP3 H153853 9.279 8.008 1.186 -0.1847 0.7255 1.2682 47930TIP3 H253854 9.422 7.975 1.149 -0.9751 -1.0811 -0.3450 47931TIP3 OH253855 11.004 7.378 20.450 -0.4254 -0.1409 -0.2127 47931TIP3 H153856 11.022 7.285 20.467 -1.3151 -0.0561 1.3980 47931TIP3 H253857 10.935 7.401 20.513 -0.3796 1.5587 -0.7368 47932TIP3 OH253858 4.591 5.078 2.449 -0.5605 0.2236 -0.7956 47932TIP3 H153859 4.573 5.047 2.360 -1.5502 2.0939 -1.3075 47932TIP3 H253860 4.558 5.168 2.450 1.8226 1.1810 0.6651 47933TIP3 OH253861 1.867 1.442 22.288 0.1030 -0.3007 -0.2773 47933TIP3 H153862 1.830 1.356 22.269 -0.0639 -0.6531 1.5243 47933TIP3 H253863 1.956 1.438 22.252 -0.2137 -0.8695 -1.0315 47934TIP3 OH253864 7.939 2.271 21.318 0.1113 0.2068 -0.3826 47934TIP3 H153865 7.976 2.266 21.406 0.5706 -1.9471 -0.6491 47934TIP3 H253866 7.889 2.353 21.318 0.1959 0.3204 1.8300 47935TIP3 OH253867 2.252 5.389 21.833 -0.2886 0.5785 1.0579 47935TIP3 H153868 2.228 5.471 21.877 1.4971 1.5476 0.3178 47935TIP3 H253869 2.180 5.372 21.773 -0.3112 2.0592 0.6301 47936TIP3 OH253870 4.659 1.596 2.881 -0.5048 -0.2850 -0.0556 47936TIP3 H153871 4.625 1.508 2.899 -0.6313 -0.1033 0.6148 47936TIP3 H253872 4.587 1.654 2.904 -0.3915 0.0028 -0.4227 47937TIP3 OH253873 7.489 10.690 2.656 0.3091 0.1192 0.5390 47937TIP3 H153874 7.580 10.719 2.644 -0.2256 1.3579 -0.7912 47937TIP3 H253875 7.464 10.656 2.570 -0.5112 -0.1330 0.8789 47938TIP3 OH253876 5.313 4.182 19.780 0.5274 0.1786 0.5249 47938TIP3 H153877 5.407 4.166 19.788 0.8426 1.1917 -0.8086 47938TIP3 H253878 5.272 4.102 19.813 1.8866 -0.8406 -0.1796 47939TIP3 OH253879 3.448 10.888 3.212 -0.2236 0.2343 0.0576 47939TIP3 H153880 3.401 10.819 3.258 0.3367 0.1480 0.5087 47939TIP3 H253881 3.409 10.969 3.245 -0.3157 0.1559 0.1426 47940TIP3 OH253882 0.337 0.419 18.504 -0.1632 0.7513 0.1512 47940TIP3 H153883 0.267 0.380 18.556 -1.0666 -1.2706 -2.3489 47940TIP3 H253884 0.331 0.513 18.522 -1.7684 0.3699 1.9886 47941TIP3 OH253885 2.484 11.134 1.703 -0.5156 -0.2602 -0.4486 47941TIP3 H153886 2.435 11.054 1.684 0.8649 -1.4206 0.7460 47941TIP3 H253887 2.569 11.121 1.662 -0.1005 0.3846 0.1837 47942TIP3 OH253888 8.097 7.609 22.380 0.1957 0.2380 -0.3881 47942TIP3 H153889 8.062 7.694 22.404 -0.1655 0.1082 -0.4542 47942TIP3 H253890 8.112 7.615 22.286 1.5410 0.7204 -0.1726 47943TIP3 OH253891 10.168 3.830 3.221 -0.4601 -0.1395 0.9689 47943TIP3 H153892 10.223 3.855 3.147 1.4692 0.4262 2.5037 47943TIP3 H253893 10.090 3.792 3.182 1.3343 -1.7131 -1.3492 47944TIP3 OH253894 1.492 11.088 22.517 -0.0901 -0.3389 -0.2635 47944TIP3 H153895 1.405 11.118 22.542 0.2046 1.8074 -1.5793 47944TIP3 H253896 1.480 11.047 22.432 0.0328 -0.9908 0.0284 47945TIP3 OH253897 10.781 10.800 2.090 0.3295 -0.0901 0.2128 47945TIP3 H153898 10.814 10.710 2.078 -0.1222 0.0236 -2.9741 47945TIP3 H253899 10.859 10.851 2.110 0.5487 -1.1681 2.4392 47946TIP3 OH253900 5.756 3.494 21.931 0.3441 0.2813 -1.0665 47946TIP3 H153901 5.827 3.513 21.992 1.2352 -0.6647 -1.7648 47946TIP3 H253902 5.725 3.407 21.956 0.0687 0.2939 -1.3576 47947TIP3 OH253903 1.508 3.765 21.502 -0.0513 -0.3207 -0.4860 47947TIP3 H153904 1.516 3.685 21.554 -1.1626 0.6621 1.2888 47947TIP3 H253905 1.414 3.775 21.486 0.0037 0.9480 -0.1318 47948TIP3 OH253906 8.530 5.162 21.154 0.1384 -0.3194 -0.0672 47948TIP3 H153907 8.622 5.142 21.137 0.0698 0.6537 -1.7765 47948TIP3 H253908 8.504 5.217 21.081 -2.0380 -1.2439 -0.0415 47949TIP3 OH253909 10.019 4.022 19.997 0.2778 0.2697 0.2007 47949TIP3 H153910 10.021 3.940 20.048 1.0270 -1.0626 -1.8538 47949TIP3 H253911 10.111 4.048 19.989 0.1674 0.4789 -0.4234 47950TIP3 OH253912 6.341 11.548 18.383 0.3647 0.2698 -0.0458 47950TIP3 H153913 6.254 11.554 18.423 -0.4929 0.3854 -1.8664 47950TIP3 H253914 6.367 11.638 18.368 1.5042 0.3169 1.8419 47951TIP3 OH253915 3.799 11.563 20.942 0.3133 0.3394 0.1834 47951TIP3 H153916 3.725 11.618 20.967 0.2254 0.0610 0.5437 47951TIP3 H253917 3.760 11.481 20.911 0.3711 1.0315 -1.8472 47952TIP3 OH253918 5.292 4.628 21.395 -0.1653 -0.2157 1.0351 47952TIP3 H153919 5.226 4.621 21.326 -0.4200 1.2510 1.0937 47952TIP3 H253920 5.245 4.663 21.471 0.3276 -0.8099 1.6312 47953TIP3 OH253921 1.119 10.147 20.629 -0.2477 -0.1764 -0.6483 47953TIP3 H153922 1.114 10.232 20.585 -0.9537 0.5505 0.7434 47953TIP3 H253923 1.209 10.117 20.614 -0.1794 0.4972 -1.6996 47954TIP3 OH253924 9.007 7.014 20.677 0.1805 0.0212 0.0648 47954TIP3 H153925 9.051 7.078 20.620 1.8254 -2.1866 -1.3187 47954TIP3 H253926 8.931 6.985 20.626 0.4662 -0.4291 -0.1097 47955TIP3 OH253927 7.878 5.251 3.522 0.5873 0.0732 -0.3193 47955TIP3 H153928 7.792 5.226 3.554 0.0324 0.5386 -1.4106 47955TIP3 H253929 7.863 5.332 3.472 1.2949 -0.9486 -2.2683 47956TIP3 OH253930 1.182 2.179 1.253 -0.0961 0.0401 0.4340 47956TIP3 H153931 1.140 2.107 1.301 0.8952 -0.9999 -0.2198 47956TIP3 H253932 1.171 2.255 1.310 -0.7331 -0.7232 1.3653 47957TIP3 OH253933 5.931 6.944 20.768 0.2904 0.3278 0.3909 47957TIP3 H153934 5.946 6.902 20.683 0.4592 1.0984 0.0279 47957TIP3 H253935 5.973 6.887 20.831 -1.5581 -1.3409 0.2093 47958TIP3 OH253936 9.607 0.674 0.480 0.0487 0.1541 -0.1343 47958TIP3 H153937 9.605 0.619 0.558 0.7579 -1.1079 -0.9494 47958TIP3 H253938 9.600 0.611 0.407 -0.5264 1.2775 -1.0835 47959TIP3 OH253939 2.278 7.512 0.301 0.1207 -0.0861 0.6077 47959TIP3 H153940 2.357 7.528 0.353 -0.2549 -0.1018 1.1936 47959TIP3 H253941 2.225 7.454 0.355 -0.1574 -0.3377 0.0790 47960TIP3 OH253942 9.694 9.834 20.400 -0.2369 -0.3813 0.0083 47960TIP3 H153943 9.715 9.922 20.432 1.0885 -0.4856 -0.5299 47960TIP3 H253944 9.598 9.835 20.389 -0.2911 0.8336 0.4449 47961TIP3 OH253945 5.422 5.910 2.139 0.0577 -0.4153 -0.4444 47961TIP3 H153946 5.348 5.864 2.100 -0.6003 -0.5046 0.8295 47961TIP3 H253947 5.425 5.879 2.230 0.8431 0.5559 -0.1081 47962TIP3 OH253948 0.488 9.930 22.021 0.8301 -0.2649 0.2691 47962TIP3 H153949 0.417 9.942 21.958 0.2385 0.3681 1.0533 47962TIP3 H253950 0.554 9.880 21.972 0.2430 -0.0745 -0.7513 47963TIP3 OH253951 6.215 10.611 1.577 -0.2843 0.1995 -0.5283 47963TIP3 H153952 6.180 10.688 1.622 0.2537 1.4259 -2.1089 47963TIP3 H253953 6.168 10.537 1.615 -2.3865 1.4960 -0.4628 47964TIP3 OH253954 5.739 0.315 19.814 0.5597 -0.2546 0.2529 47964TIP3 H153955 5.813 0.325 19.875 0.0081 -0.2838 0.9391 47964TIP3 H253956 5.743 0.224 19.787 -0.0906 -0.6696 1.4548 47965TIP3 OH253957 6.338 1.741 1.327 -0.1265 0.2994 0.3670 47965TIP3 H153958 6.361 1.668 1.270 -2.4722 -2.2741 2.3960 47965TIP3 H253959 6.384 1.723 1.409 -0.1139 1.5668 0.6566 47966TIP3 OH253960 3.703 3.471 21.197 -0.4071 0.1589 0.2131 47966TIP3 H153961 3.662 3.386 21.186 1.2621 -0.7668 0.7283 47966TIP3 H253962 3.740 3.492 21.111 -0.3262 0.0898 0.2300 47967TIP3 OH253963 1.154 9.844 1.522 -0.2528 -0.0761 -0.0390 47967TIP3 H153964 1.201 9.820 1.602 -0.0944 -1.6345 -0.5715 47967TIP3 H253965 1.218 9.895 1.471 0.1145 -0.2816 0.2124 47968TIP3 OH253966 8.707 5.060 20.951 0.3041 -0.3575 -0.1845 47968TIP3 H153967 8.778 5.084 20.891 0.1654 -0.3485 -0.3465 47968TIP3 H253968 8.627 5.068 20.898 0.0664 0.8090 0.3299 47969TIP3 OH253969 0.877 9.174 22.332 0.4780 -0.7484 0.0377 47969TIP3 H153970 0.816 9.147 22.400 -1.9244 -0.6379 -1.9236 47969TIP3 H253971 0.932 9.097 22.317 -1.3728 -2.0577 -0.3667 47970TIP3 OH253972 3.516 4.610 21.628 0.2185 -0.0156 1.0076 47970TIP3 H153973 3.543 4.700 21.649 2.2480 -0.7933 2.0010 47970TIP3 H253974 3.511 4.608 21.533 -0.9192 1.4087 1.0016 47971TIP3 OH253975 11.385 2.687 0.578 -0.3696 -0.3305 0.2790 47971TIP3 H153976 11.318 2.715 0.641 -0.0813 -1.8394 1.3094 47971TIP3 H253977 11.339 2.683 0.495 -1.2264 -0.0360 0.7202 47972TIP3 OH253978 10.794 8.883 2.434 0.2163 -0.2440 -0.5651 47972TIP3 H153979 10.881 8.850 2.457 -0.3358 -0.3920 1.5313 47972TIP3 H253980 10.737 8.851 2.504 -1.8869 -1.5354 -2.6993 47973TIP3 OH253981 4.236 5.692 21.728 0.7010 -0.4366 0.1325 47973TIP3 H153982 4.257 5.673 21.637 0.8305 -2.5917 0.5614 47973TIP3 H253983 4.237 5.788 21.733 -0.5959 -0.2002 -2.3938 47974TIP3 OH253984 9.196 8.686 22.367 -0.6564 -0.2971 -0.1838 47974TIP3 H153985 9.242 8.638 22.435 -1.9121 0.9048 1.5894 47974TIP3 H253986 9.103 8.675 22.387 -1.0141 1.4867 -0.6699 47975TIP3 OH253987 3.111 1.777 1.735 0.4346 0.1710 0.2196 47975TIP3 H153988 3.177 1.708 1.740 1.8038 1.4354 0.3317 47975TIP3 H253989 3.048 1.746 1.670 1.2810 -0.9410 -0.0992 47976TIP3 OH253990 6.938 3.780 1.569 0.4102 -0.4815 0.1143 47976TIP3 H153991 6.852 3.822 1.561 0.2998 -0.7975 -0.3910 47976TIP3 H253992 6.984 3.833 1.634 0.0266 0.0085 -0.0009 47977TIP3 OH253993 10.637 3.557 21.828 0.0560 0.2454 0.1242 47977TIP3 H153994 10.598 3.612 21.760 0.8462 2.4534 1.3309 47977TIP3 H253995 10.697 3.499 21.781 1.3617 2.4084 -1.0289 47978TIP3 OH253996 1.907 1.881 19.464 0.4503 0.1479 -0.1552 47978TIP3 H153997 1.863 1.797 19.453 0.3114 0.1032 0.6803 47978TIP3 H253998 1.845 1.935 19.514 0.8433 0.4889 -0.0269 47979TIP3 OH253999 2.488 3.635 21.038 -0.2726 0.2980 0.2232 47979TIP3 H154000 2.498 3.666 21.128 -0.7783 0.3447 0.2679 47979TIP3 H254001 2.551 3.563 21.030 0.1099 0.6014 0.4668 47980TIP3 OH254002 0.341 3.824 18.520 -0.0102 -0.5640 -0.2216 47980TIP3 H154003 0.330 3.819 18.425 -0.9643 1.4909 -0.2694 47980TIP3 H254004 0.407 3.892 18.534 -1.2436 0.5308 0.5887 47981TIP3 OH254005 0.565 0.556 18.726 -0.1497 0.5796 0.1005 47981TIP3 H154006 0.565 0.480 18.668 -1.5724 -1.2078 2.2881 47981TIP3 H254007 0.507 0.619 18.683 -0.2890 -0.2232 -0.9424 47982TIP3 OH254008 2.115 6.445 22.078 -0.6104 0.4872 0.1187 47982TIP3 H154009 2.136 6.521 22.023 -1.7254 0.3459 -0.5331 47982TIP3 H254010 2.196 6.427 22.126 0.6371 0.2480 -1.9406 47983TIP3 OH254011 5.358 6.945 21.900 -0.0169 -0.4266 -0.3955 47983TIP3 H154012 5.373 6.903 21.985 0.2100 0.0783 -0.1831 47983TIP3 H254013 5.399 6.887 21.837 0.9952 -0.1308 -0.0224 47984TIP3 OH254014 9.841 2.775 2.189 0.3494 0.4097 0.5577 47984TIP3 H154015 9.908 2.767 2.256 -0.0968 -1.3326 0.8344 47984TIP3 H254016 9.876 2.840 2.128 0.8127 1.9711 2.3753 47985TIP3 OH254017 11.214 1.741 19.831 0.3866 0.6706 -0.2243 47985TIP3 H154018 11.177 1.741 19.919 0.4342 -0.9262 -0.1850 47985TIP3 H254019 11.307 1.723 19.845 0.0868 -1.4284 -0.6810 47986TIP3 OH254020 1.435 6.358 20.924 -0.5273 -0.8592 -0.2009 47986TIP3 H154021 1.473 6.270 20.926 -1.5984 -1.5481 -3.5167 47986TIP3 H254022 1.426 6.382 21.016 0.3479 -3.9791 0.8375 47987TIP3 OH254023 5.149 1.727 1.959 0.3516 0.2614 0.3573 47987TIP3 H154024 5.203 1.806 1.960 0.3583 0.2825 -0.5330 47987TIP3 H254025 5.211 1.656 1.973 0.6302 0.2894 -0.6130 47988TIP3 OH254026 2.564 2.516 21.372 0.5400 0.2305 0.3475 47988TIP3 H154027 2.657 2.490 21.376 0.2898 -0.7097 0.3391 47988TIP3 H254028 2.530 2.496 21.459 -0.6146 -3.3598 -0.7569 47989TIP3 OH254029 10.641 8.340 2.477 -0.1326 0.0669 0.1977 47989TIP3 H154030 10.718 8.288 2.497 -0.4206 -0.3128 0.3242 47989TIP3 H254031 10.643 8.351 2.382 -1.1432 -1.8951 -0.1044 47990TIP3 OH254032 7.708 5.507 19.778 -0.0332 0.0847 -0.9031 47990TIP3 H154033 7.646 5.530 19.848 -0.3158 -1.2431 -0.7033 47990TIP3 H254034 7.789 5.488 19.824 -0.7210 -2.6835 -0.6941 47991TIP3 OH254035 6.741 10.467 2.392 -0.5249 -0.0443 0.0544 47991TIP3 H154036 6.681 10.458 2.466 -2.5393 1.1050 -1.3247 47991TIP3 H254037 6.782 10.381 2.384 -1.9336 -0.8584 1.1411 47992TIP3 OH254038 1.437 9.722 18.893 -0.1369 0.2726 -0.1410 47992TIP3 H154039 1.429 9.768 18.977 -0.9785 1.8985 -1.0519 47992TIP3 H254040 1.352 9.732 18.851 -0.6614 -2.9514 -0.0682 47993TIP3 OH254041 10.927 6.799 22.233 -0.0716 0.2494 -0.0232 47993TIP3 H154042 10.980 6.873 22.202 -1.6420 0.3113 -2.9083 47993TIP3 H254043 10.936 6.801 22.328 1.5712 2.8794 -0.1356 47994TIP3 OH254044 10.933 0.727 20.444 0.3293 0.1318 -0.2164 47994TIP3 H154045 10.991 0.801 20.431 -0.5284 0.9136 0.3049 47994TIP3 H254046 10.919 0.723 20.539 0.6128 -0.8898 -0.2038 47995TIP3 OH254047 0.455 5.031 1.873 -0.1635 0.1077 -0.2435 47995TIP3 H154048 0.422 4.957 1.925 -1.6369 0.2888 -0.8781 47995TIP3 H254049 0.382 5.092 1.868 0.9044 1.4422 -0.0829 47996TIP3 OH254050 6.292 1.730 19.088 0.3774 0.0863 -0.4269 47996TIP3 H154051 6.322 1.678 19.014 1.2468 -1.0529 0.6830 47996TIP3 H254052 6.364 1.790 19.107 0.5212 -0.2309 0.0408 47997TIP3 OH254053 0.386 11.397 0.791 -0.0691 -0.4626 0.0756 47997TIP3 H154054 0.306 11.397 0.843 -0.4615 -2.1519 -0.4739 47997TIP3 H254055 0.443 11.335 0.836 1.7193 2.0365 1.5198 47998TIP3 OH254056 2.153 8.740 3.582 0.2923 0.0085 0.4230 47998TIP3 H154057 2.081 8.802 3.571 -2.1429 -1.8698 3.8359 47998TIP3 H254058 2.156 8.691 3.500 0.3748 2.6044 -1.2411 47999TIP3 OH254059 6.630 9.336 20.337 0.3308 -0.1101 -0.2099 47999TIP3 H154060 6.630 9.414 20.392 0.6764 -0.2838 0.0396 47999TIP3 H254061 6.654 9.265 20.397 -0.1220 -0.4321 -0.4005 48000TIP3 OH254062 10.499 5.232 21.023 -0.0659 -0.4904 0.0461 48000TIP3 H154063 10.495 5.275 21.109 -2.2634 0.2436 -0.3627 48000TIP3 H254064 10.490 5.139 21.043 -0.1422 -0.3623 0.6519 48001TIP3 OH254065 7.271 7.389 0.742 0.4004 -0.3084 0.8392 48001TIP3 H154066 7.205 7.383 0.673 0.0833 0.1146 1.1001 48001TIP3 H254067 7.279 7.300 0.776 0.0840 -0.3930 0.6886 48002TIP3 OH254068 0.718 9.856 21.790 0.0640 0.2830 0.0184 48002TIP3 H154069 0.778 9.790 21.826 0.3205 0.5340 0.0514 48002TIP3 H254070 0.689 9.819 21.707 0.2203 0.1326 0.0298 48003TIP3 OH254071 3.354 3.016 0.466 -0.4122 0.2438 0.2149 48003TIP3 H154072 3.261 3.036 0.464 -0.3391 1.7713 3.9227 48003TIP3 H254073 3.360 2.923 0.446 -2.5171 0.3789 -1.3620 48004TIP3 OH254074 11.024 8.750 2.375 -0.0429 0.2353 -0.5820 48004TIP3 H154075 10.988 8.662 2.388 -3.7730 1.5262 -0.9178 48004TIP3 H254076 11.052 8.751 2.284 -0.9748 -0.3264 -0.8912 48005TIP3 OH254077 10.498 5.444 0.562 0.0614 0.7794 0.0669 48005TIP3 H154078 10.419 5.496 0.574 -1.2032 -0.8166 -0.8074 48005TIP3 H254079 10.525 5.420 0.650 -2.2493 -1.1511 0.3586 48006TIP3 OH254080 11.041 0.923 4.152 0.1333 0.2450 0.4951 48006TIP3 H154081 11.125 0.897 4.191 0.7450 -0.2785 -1.0957 48006TIP3 H254082 11.036 1.017 4.168 0.7920 0.2077 1.0112 48007TIP3 OH254083 5.253 2.344 1.516 -0.0593 -0.5989 0.8889 48007TIP3 H154084 5.251 2.354 1.421 0.2842 0.5393 0.9884 48007TIP3 H254085 5.181 2.400 1.547 -1.0897 -2.0485 1.2340 48008TIP3 OH254086 0.230 10.063 20.752 -0.0142 0.3796 -0.0218 48008TIP3 H154087 0.148 10.076 20.705 0.1061 0.2487 -0.2678 48008TIP3 H254088 0.213 9.992 20.813 -0.3369 0.9199 0.5290 48009TIP3 OH254089 7.336 10.080 3.207 -0.8433 1.1164 -0.1744 48009TIP3 H154090 7.345 9.985 3.202 -0.4792 1.1537 -0.2495 48009TIP3 H254091 7.394 10.106 3.278 -1.3799 1.2270 0.2294 48010TIP3 OH254092 9.654 10.097 0.854 -0.0296 0.1379 -0.4900 48010TIP3 H154093 9.720 10.061 0.913 -0.3008 0.1331 -0.1867 48010TIP3 H254094 9.611 10.166 0.905 0.7990 1.2251 -1.2230 48011TIP3 OH254095 8.482 5.085 19.570 -0.1563 -0.5048 -0.1461 48011TIP3 H154096 8.572 5.070 19.541 -0.3571 0.3226 -1.2914 48011TIP3 H254097 8.437 5.118 19.491 -1.7874 -2.1489 0.0246 48012TIP3 OH254098 10.724 3.958 21.332 -0.1482 -0.2033 0.0912 48012TIP3 H154099 10.665 3.898 21.287 -0.8993 0.6658 -0.0988 48012TIP3 H254100 10.683 3.973 21.417 -0.2146 0.4136 -0.0459 48013TIP3 OH254101 10.620 6.010 3.012 0.8047 0.3708 0.3478 48013TIP3 H154102 10.683 6.076 3.041 0.6620 0.9825 -0.6997 48013TIP3 H254103 10.539 6.058 2.998 0.3187 -0.2737 0.8838 48014TIP3 OH254104 7.778 5.783 1.866 -0.3598 -0.1374 -0.0152 48014TIP3 H154105 7.834 5.775 1.789 1.5465 3.4438 0.7677 48014TIP3 H254106 7.689 5.788 1.831 0.5350 2.6150 -2.2353 48015TIP3 OH254107 6.153 7.835 19.984 0.3993 -0.7339 0.0807 48015TIP3 H154108 6.111 7.809 20.066 0.6828 -0.2019 0.3981 48015TIP3 H254109 6.246 7.819 19.999 0.3622 -1.5458 -0.4850 48016TIP3 OH254110 8.619 0.266 22.371 -0.2170 -0.1748 -0.1694 48016TIP3 H154111 8.531 0.227 22.362 -0.8644 0.8547 1.3044 48016TIP3 H254112 8.605 0.359 22.358 0.6251 0.0203 0.2874 48017TIP3 OH254113 9.187 2.219 20.881 -0.2518 -0.0331 -0.2129 48017TIP3 H154114 9.220 2.260 20.960 1.0376 -0.2202 -0.6361 48017TIP3 H254115 9.248 2.148 20.862 -0.4132 0.1258 -1.4735 48018TIP3 OH254116 10.369 1.159 22.508 -0.4127 -0.6316 0.4745 48018TIP3 H154117 10.456 1.144 22.547 0.1978 -0.8228 -0.9028 48018TIP3 H254118 10.350 1.079 22.459 -1.0080 -0.2688 0.1019 48019TIP3 OH254119 7.598 10.923 19.607 -0.5699 0.1316 0.4591 48019TIP3 H154120 7.617 10.904 19.515 -1.8058 -1.4345 0.4941 48019TIP3 H254121 7.521 10.980 19.605 0.6855 1.9127 0.4984 48020TIP3 OH254122 1.995 5.741 22.291 -0.5634 0.6581 -0.0028 48020TIP3 H154123 2.070 5.797 22.269 -0.0670 0.3005 0.7251 48020TIP3 H254124 1.969 5.770 22.378 -0.5723 0.0397 0.2026 48021TIP3 OH254125 2.014 4.102 3.524 -0.1859 -0.1697 -0.1239 48021TIP3 H154126 1.954 4.121 3.451 -0.8417 -0.0142 0.4518 48021TIP3 H254127 1.971 4.140 3.601 0.8992 0.4020 0.2180 48022TIP3 OH254128 1.577 9.068 20.495 0.1821 0.2707 0.8654 48022TIP3 H154129 1.506 9.091 20.555 0.1638 1.0413 0.5551 48022TIP3 H254130 1.607 9.151 20.460 0.8281 -0.1014 0.5185 48023TIP3 OH254131 7.993 10.941 3.757 -0.2661 0.4888 0.4150 48023TIP3 H154132 7.986 10.857 3.802 -1.4282 0.0322 -0.5704 48023TIP3 H254133 7.943 10.929 3.676 0.2425 1.8702 -0.1293 48024TIP3 OH254134 7.457 6.483 21.668 -1.0760 -0.4303 -0.1597 48024TIP3 H154135 7.439 6.427 21.744 -0.5405 -0.1251 0.1968 48024TIP3 H254136 7.536 6.532 21.692 -0.0768 -1.3325 -1.4511 48025TIP3 OH254137 8.036 4.882 1.184 0.2405 0.0969 -0.0247 48025TIP3 H154138 8.092 4.809 1.210 -1.1043 -0.6597 0.8548 48025TIP3 H254139 8.035 4.940 1.261 -0.4268 -0.0558 0.0857 48026TIP3 OH254140 3.824 6.949 20.141 0.6368 -0.1770 -0.1617 48026TIP3 H154141 3.863 6.931 20.226 0.9509 0.6421 -0.1282 48026TIP3 H254142 3.896 6.981 20.087 0.2993 -0.0228 -0.5321 48027TIP3 OH254143 0.340 1.734 0.870 0.2619 -0.0307 0.5523 48027TIP3 H154144 0.347 1.753 0.776 1.0059 0.4607 0.6981 48027TIP3 H254145 0.329 1.819 0.911 -0.5494 -0.2800 0.8890 48028TIP3 OH254146 3.878 10.314 20.679 -0.0793 -0.0372 -0.1690 48028TIP3 H154147 3.963 10.306 20.724 0.2673 0.8435 -0.6475 48028TIP3 H254148 3.816 10.269 20.737 0.2814 1.3946 1.4009 48029TIP3 OH254149 5.292 7.140 3.878 -0.0178 -0.4443 0.1467 48029TIP3 H154150 5.338 7.220 3.905 -1.4730 0.7532 -0.7856 48029TIP3 H254151 5.278 7.092 3.959 -1.2784 1.4338 1.1113 48030TIP3 OH254152 11.262 8.072 0.310 0.0894 -0.1639 1.0118 48030TIP3 H154153 11.328 8.140 0.302 0.1734 -0.4481 -1.7545 48030TIP3 H254154 11.311 7.990 0.310 -0.1604 -0.3681 -0.8783 48031TIP3 OH254155 2.735 10.757 20.487 0.0721 -0.0593 -0.3567 48031TIP3 H154156 2.712 10.692 20.422 1.0836 -0.7208 -0.0653 48031TIP3 H254157 2.728 10.711 20.571 3.1545 -0.5523 -0.2812 48032TIP3 OH254158 7.028 2.972 2.632 -0.3977 0.2276 -0.5383 48032TIP3 H154159 7.036 2.918 2.554 -2.6359 0.5571 -1.0715 48032TIP3 H254160 7.118 2.991 2.658 0.4117 -1.6128 -1.8046 48033TIP3 OH254161 7.755 7.090 0.017 0.0610 -0.5567 -0.6388 48033TIP3 H154162 7.709 7.166 0.053 -1.7116 -0.7363 -2.3415 48033TIP3 H254163 7.754 7.026 0.089 -0.0831 0.3584 0.1975 48034TIP3 OH254164 5.723 4.198 1.341 0.2723 0.0610 0.1455 48034TIP3 H154165 5.684 4.277 1.305 -0.8858 -0.1140 0.9591 48034TIP3 H254166 5.741 4.220 1.432 1.7733 0.0087 -0.1065 48035TIP3 OH254167 11.514 2.276 1.662 -0.2993 -0.2671 -0.1446 48035TIP3 H154168 11.536 2.327 1.584 0.9792 0.6712 0.7856 48035TIP3 H254169 11.418 2.272 1.661 -0.3728 1.0077 -0.9590 48036TIP3 OH254170 2.039 1.792 20.491 -0.0421 0.1134 -0.0817 48036TIP3 H154171 2.018 1.782 20.584 0.6094 0.5847 0.1222 48036TIP3 H254172 1.954 1.803 20.448 -0.2308 2.6235 0.7875 48037TIP3 OH254173 1.966 4.837 20.875 -0.0857 0.2706 0.5842 48037TIP3 H154174 2.037 4.893 20.905 -0.1134 0.4881 0.2503 48037TIP3 H254175 1.889 4.894 20.876 0.1753 0.7272 -1.3212 48038TIP3 OH254176 4.082 5.039 22.005 -0.1236 -0.0594 0.0862 48038TIP3 H154177 4.096 4.945 22.000 -0.0949 -0.0251 -0.6190 48038TIP3 H254178 4.169 5.077 21.990 -0.1289 0.0745 0.4001 48039TIP3 OH254179 4.593 3.320 20.469 0.4771 -0.0668 -0.2634 48039TIP3 H154180 4.524 3.379 20.499 0.0368 0.2522 -1.8422 48039TIP3 H254181 4.547 3.253 20.419 0.8631 -2.2577 2.0756 48040TIP3 OH254182 4.517 10.252 22.312 -0.5443 0.4906 -0.3123 48040TIP3 H154183 4.439 10.204 22.283 -1.3023 0.7008 1.2518 48040TIP3 H254184 4.583 10.235 22.245 -1.4465 -1.0262 -0.8543 48041TIP3 OH254185 5.639 10.215 19.059 0.6816 0.3289 0.6728 48041TIP3 H154186 5.589 10.136 19.081 2.3372 -0.8403 0.3865 48041TIP3 H254187 5.665 10.202 18.968 0.9403 1.2527 0.6058 48042TIP3 OH254188 7.169 9.836 3.418 -0.5280 0.1711 0.0116 48042TIP3 H154189 7.258 9.842 3.452 -0.7779 2.3912 0.3959 48042TIP3 H254190 7.113 9.856 3.493 -1.3531 -0.6737 -0.3537 48043TIP3 OH254191 6.828 5.677 3.469 -0.3465 -0.3627 0.1328 48043TIP3 H154192 6.812 5.704 3.378 1.1363 1.4343 0.3498 48043TIP3 H254193 6.899 5.614 3.463 -2.0226 -2.3287 -0.1330 48044TIP3 OH254194 3.357 11.003 19.669 -0.3125 -0.2826 0.5505 48044TIP3 H154195 3.444 10.978 19.702 0.0061 1.3422 1.0468 48044TIP3 H254196 3.375 11.045 19.585 -0.9408 -2.5326 -0.8065 48045TIP3 OH254197 6.464 6.620 0.383 0.1206 -0.3324 -0.3676 48045TIP3 H154198 6.553 6.587 0.372 0.7505 1.0188 0.3961 48045TIP3 H254199 6.476 6.711 0.410 -1.5105 0.4512 -2.0418 48046TIP3 OH254200 4.633 0.760 21.642 0.1523 0.1370 0.2011 48046TIP3 H154201 4.679 0.729 21.720 -0.1875 1.1337 0.8191 48046TIP3 H254202 4.558 0.702 21.633 -0.0021 0.2329 0.8340 48047TIP3 OH254203 10.484 11.080 21.855 -0.2714 0.0499 -0.1635 48047TIP3 H154204 10.419 11.144 21.881 0.4693 0.1425 1.5959 48047TIP3 H254205 10.458 11.000 21.901 1.4775 0.4141 1.6033 48048TIP3 OH254206 8.729 1.595 0.251 -0.2144 0.3399 -0.3500 48048TIP3 H154207 8.643 1.637 0.259 0.4835 1.6618 0.5329 48048TIP3 H254208 8.750 1.602 0.158 -1.0597 -0.0093 -0.5767 48049TIP3 OH254209 7.034 0.233 20.168 -0.0792 -0.0044 -0.3125 48049TIP3 H154210 7.014 0.153 20.119 -0.0784 0.2818 -0.7823 48049TIP3 H254211 7.021 0.304 20.105 1.3639 0.2779 -0.3219 48050TIP3 OH254212 5.574 5.357 21.521 -0.1511 0.1432 0.4868 48050TIP3 H154213 5.624 5.375 21.600 -2.4056 1.0521 1.7970 48050TIP3 H254214 5.567 5.441 21.477 -0.1519 -0.0696 0.0697 48051TIP3 OH254215 3.366 0.063 0.867 0.0056 0.2607 0.0032 48051TIP3 H154216 3.341 -0.029 0.855 -0.0087 0.3375 -0.6019 48051TIP3 H254217 3.320 0.109 0.797 0.7149 0.6023 -0.2495 48052TIP3 OH254218 8.045 5.140 21.702 0.1941 0.0036 0.1307 48052TIP3 H154219 7.996 5.158 21.622 0.5783 -0.5497 -0.2422 48052TIP3 H254220 8.109 5.211 21.708 -0.1628 0.3192 0.2185 48053TIP3 OH254221 3.843 0.179 3.003 -0.0208 -0.2060 -0.3013 48053TIP3 H154222 3.925 0.145 2.967 -0.1442 -1.6010 0.6600 48053TIP3 H254223 3.864 0.200 3.095 0.4747 3.9293 -1.1487 48054TIP3 OH254224 0.944 6.975 3.101 0.1141 -0.4806 -0.2281 48054TIP3 H154225 0.947 6.978 3.006 1.0194 -2.0937 -0.2958 48054TIP3 H254226 1.026 6.933 3.126 -0.9648 -1.9174 1.1292 48055TIP3 OH254227 10.309 1.323 21.505 -0.1075 -0.5034 0.3172 48055TIP3 H154228 10.331 1.320 21.411 -1.3248 1.4094 -0.0769 48055TIP3 H254229 10.231 1.268 21.512 0.3989 -1.2280 0.3516 48056TIP3 OH254230 5.331 10.754 18.172 0.1642 -0.3818 -0.0231 48056TIP3 H154231 5.271 10.825 18.192 -0.3472 -0.1766 -2.0199 48056TIP3 H254232 5.277 10.688 18.128 1.0504 -0.9791 -0.2680 48057TIP3 OH254233 0.025 1.014 21.466 0.1187 -0.5751 -0.7054 48057TIP3 H154234 0.016 0.922 21.440 -2.2436 -0.9695 1.1747 48057TIP3 H254235 0.044 1.060 21.384 0.2075 -2.5920 -1.8864 48058TIP3 OH254236 4.534 6.844 3.542 0.5488 -0.3589 0.5529 48058TIP3 H154237 4.503 6.924 3.499 -0.8018 -1.1127 0.0612 48058TIP3 H254238 4.558 6.872 3.630 -1.7983 0.2912 1.0652 48059TIP3 OH254239 5.799 9.226 2.615 0.1072 0.5042 -0.4294 48059TIP3 H154240 5.842 9.217 2.700 0.8194 2.0118 -0.6118 48059TIP3 H254241 5.868 9.254 2.555 -0.3137 -0.8125 -1.6081 48060TIP3 OH254242 1.701 11.315 18.388 -0.3424 -0.4870 -0.4834 48060TIP3 H154243 1.772 11.252 18.402 0.5830 0.3426 -1.2967 48060TIP3 H254244 1.638 11.268 18.333 -0.5785 -1.3252 0.4813 48061TIP3 OH254245 0.975 9.087 21.947 -0.1904 -0.5745 -0.2360 48061TIP3 H154246 1.053 9.099 22.000 -0.2440 1.2050 -0.4976 48061TIP3 H254247 0.903 9.123 22.000 -0.2012 1.4957 -1.5413 48062TIP3 OH254248 1.368 10.269 21.778 -0.1503 0.6156 0.3236 48062TIP3 H154249 1.412 10.269 21.863 -0.2350 1.4289 0.3838 48062TIP3 H254250 1.338 10.360 21.767 -0.8300 0.3413 -0.2171 48063TIP3 OH254251 0.629 10.961 20.372 0.0750 -0.0989 0.1417 48063TIP3 H154252 0.656 11.050 20.393 0.0862 -0.3639 1.3012 48063TIP3 H254253 0.712 10.915 20.356 0.0264 0.3450 -1.6037 48064TIP3 OH254254 5.990 8.645 1.600 -0.1935 0.0064 0.5482 48064TIP3 H154255 5.898 8.620 1.594 -0.3748 0.6094 0.7192 48064TIP3 H254256 6.005 8.701 1.523 0.1908 -0.5618 0.1984 48065TIP3 OH254257 1.067 0.934 19.773 0.6928 -0.2965 0.0409 48065TIP3 H154258 1.014 1.014 19.767 -0.8567 -1.2384 0.5097 48065TIP3 H254259 1.091 0.915 19.682 -1.4082 -0.8372 -0.4617 48066TIP3 OH254260 10.659 5.554 0.345 0.0529 -0.3672 -0.0774 48066TIP3 H154261 10.693 5.639 0.374 0.1496 -0.4630 0.0915 48066TIP3 H254262 10.696 5.491 0.407 0.1192 -0.5523 -0.3014 48067TIP3 OH254263 5.874 4.001 1.214 -0.8684 0.5857 -0.4383 48067TIP3 H154264 5.828 4.067 1.268 -1.6021 -0.2308 -0.0419 48067TIP3 H254265 5.804 3.949 1.175 -0.3673 -2.0761 1.8671 48068TIP3 OH254266 7.832 8.320 0.100 0.2077 -0.1432 -0.0324 48068TIP3 H154267 7.778 8.396 0.122 -0.5241 -0.4108 -0.8309 48068TIP3 H254268 7.826 8.264 0.178 -0.9925 -0.3371 -0.2413 48069TIP3 OH254269 5.363 6.239 21.027 0.1549 -0.8616 0.1856 48069TIP3 H154270 5.351 6.257 20.934 0.9376 -0.9569 0.0604 48069TIP3 H254271 5.278 6.261 21.067 0.2522 0.6089 -0.3324 48070TIP3 OH254272 6.370 1.097 0.140 0.1009 0.2571 -0.1024 48070TIP3 H154273 6.412 1.119 0.223 -0.7488 0.5308 0.2689 48070TIP3 H254274 6.433 1.125 0.073 0.4205 0.8307 0.4300 48071TIP3 OH254275 1.920 6.925 22.304 0.0794 0.4441 0.1656 48071TIP3 H154276 1.990 6.873 22.264 1.3753 1.7263 0.7041 48071TIP3 H254277 1.965 6.985 22.363 -1.7085 -0.6962 2.8425 48072TIP3 OH254278 7.888 11.236 2.398 0.4318 -0.6287 0.0641 48072TIP3 H154279 7.857 11.190 2.320 0.2044 -0.0594 -0.1852 48072TIP3 H254280 7.897 11.167 2.464 0.1332 -1.0344 -0.3101 48073TIP3 OH254281 1.023 3.486 1.794 0.3493 -0.3025 -0.1058 48073TIP3 H154282 1.058 3.439 1.718 -2.4914 -1.2186 -0.9727 48073TIP3 H254283 1.012 3.576 1.763 -0.3578 -0.5658 -0.6488 48074TIP3 OH254284 4.385 0.908 22.486 0.1547 0.2792 -0.4569 48074TIP3 H154285 4.328 0.895 22.410 0.9331 -2.4375 -0.6969 48074TIP3 H254286 4.426 0.993 22.470 -0.1978 0.0985 -2.7593 48075TIP3 OH254287 2.157 9.670 1.862 0.3529 -0.3482 -0.3653 48075TIP3 H154288 2.097 9.651 1.790 0.7312 0.0540 -0.7899 48075TIP3 H254289 2.118 9.626 1.938 -0.9319 0.6032 -0.4430 48076TIP3 OH254290 7.961 0.096 19.815 -0.2463 -0.0328 -0.1993 48076TIP3 H154291 8.018 0.173 19.807 -2.9177 1.9465 -1.7293 48076TIP3 H254292 8.020 0.022 19.802 2.2498 1.7749 -0.0205 48077TIP3 OH254293 6.337 5.345 4.934 -0.2721 0.0943 0.2399 48077TIP3 H154294 6.422 5.303 4.925 0.2609 1.0491 0.6451 48077TIP3 H254295 6.335 5.411 4.865 -1.4210 -1.0970 -0.8899 48078TIP3 OH254296 7.881 1.179 20.776 -0.9928 -0.4101 0.4549 48078TIP3 H154297 7.958 1.225 20.808 0.2863 -0.6433 -2.0173 48078TIP3 H254298 7.884 1.093 20.818 -0.8461 0.1390 1.5993 48079TIP3 OH254299 2.653 1.689 21.990 0.1968 -0.6497 0.1098 48079TIP3 H154300 2.654 1.774 22.033 -1.0096 -1.5629 2.1094 48079TIP3 H254301 2.736 1.648 22.014 0.2758 -0.4926 0.1025 48080TIP3 OH254302 7.887 0.403 1.680 0.3527 0.0619 -0.0905 48080TIP3 H154303 7.877 0.309 1.665 0.3969 -0.0175 0.3626 48080TIP3 H254304 7.968 0.427 1.634 -0.7435 0.2985 -2.0025 48081TIP3 OH254305 6.081 11.016 19.909 0.0872 -0.9241 0.2741 48081TIP3 H154306 6.161 11.016 19.856 -1.1379 -1.5853 -1.6835 48081TIP3 H254307 6.062 11.109 19.923 1.1296 -0.7549 0.7169 48082TIP3 OH254308 0.378 7.528 21.209 -0.4631 -0.2260 -0.5547 48082TIP3 H154309 0.304 7.517 21.269 -0.8882 1.4735 -0.7187 48082TIP3 H254310 0.339 7.538 21.123 0.1755 -3.5091 -1.3916 48083TIP3 OH254311 4.229 4.323 20.249 -0.3646 -0.4203 0.5881 48083TIP3 H154312 4.305 4.357 20.201 -0.8642 -2.4495 -1.8471 48083TIP3 H254313 4.264 4.298 20.334 1.5935 -0.6686 -0.2287 48084TIP3 OH254314 0.818 9.625 20.039 0.2651 0.1136 0.0839 48084TIP3 H154315 0.782 9.606 20.125 -0.5820 -1.3725 -0.5648 48084TIP3 H254316 0.911 9.603 20.047 0.1215 -0.3472 0.5330 48085TIP3 OH254317 6.119 9.662 19.377 -0.7541 -0.0619 -0.6292 48085TIP3 H154318 6.168 9.728 19.329 -0.8390 -1.1715 -2.3440 48085TIP3 H254319 6.157 9.663 19.465 0.2125 1.2388 -1.0290 48086TIP3 OH254320 5.759 3.116 21.474 0.3967 -0.2643 0.2013 48086TIP3 H154321 5.728 3.030 21.504 -0.2047 -0.6381 -1.4194 48086TIP3 H254322 5.707 3.179 21.524 1.3366 -0.7822 1.9341 48087TIP3 OH254323 5.529 9.139 13.923 0.5327 0.0056 -0.3559 48087TIP3 H154324 5.601 9.091 13.882 0.1234 -2.6554 1.7741 48087TIP3 H254325 5.573 9.211 13.969 1.5180 -0.0374 -1.1783 48088TIP3 OH254326 6.927 5.602 1.921 -1.0547 -0.2647 0.2779 48088TIP3 H154327 6.883 5.517 1.924 -2.0435 0.2668 2.1390 48088TIP3 H254328 6.857 5.666 1.932 -0.2661 0.7969 -0.6632 48089TIP3 OH254329 7.032 6.943 0.356 0.1980 -0.3558 -0.5063 48089TIP3 H154330 6.946 6.983 0.341 0.7087 0.7024 -0.7278 48089TIP3 H254331 7.027 6.859 0.311 -0.3910 0.1223 -1.3733 48090TIP3 OH254332 3.499 6.007 1.857 -0.3918 -0.3341 -0.4403 48090TIP3 H154333 3.489 6.090 1.905 3.4054 -0.5955 1.1959 48090TIP3 H254334 3.509 6.034 1.766 -1.1921 0.8298 -0.2096 48091TIP3 OH254335 1.944 4.149 1.719 -0.1486 0.0308 0.4420 48091TIP3 H154336 1.994 4.193 1.650 -0.7052 0.9391 0.6060 48091TIP3 H254337 1.887 4.089 1.672 1.6350 -1.6371 0.2862 48092TIP3 OH254338 2.103 10.132 19.804 -0.2238 0.3351 0.1209 48092TIP3 H154339 2.083 10.039 19.793 -4.1715 0.9424 0.6747 48092TIP3 H254340 2.124 10.141 19.897 0.6328 -0.0210 -0.0269 48093TIP3 OH254341 2.452 7.216 13.256 -0.2315 -0.6950 0.2091 48093TIP3 H154342 2.519 7.190 13.319 -0.5366 -0.4988 0.6205 48093TIP3 H254343 2.486 7.297 13.217 0.3062 -1.2185 -0.4301 48094TIP3 OH254344 4.613 6.009 1.249 -0.2018 0.3112 -0.2423 48094TIP3 H154345 4.533 5.982 1.204 -0.0926 0.2701 -0.4151 48094TIP3 H254346 4.658 5.926 1.269 -1.6279 0.0859 2.5826 48095TIP3 OH254347 3.726 10.089 21.444 0.2700 0.1215 -0.6066 48095TIP3 H154348 3.640 10.122 21.418 0.6210 1.3348 -0.2805 48095TIP3 H254349 3.741 10.126 21.531 0.6899 -0.9143 -0.2241 48096TIP3 OH254350 0.088 5.554 1.382 -0.1944 -0.4416 -0.3402 48096TIP3 H154351 0.143 5.530 1.308 -1.6624 1.1551 -2.0522 48096TIP3 H254352 0.135 5.625 1.425 -0.0911 -0.2752 -0.7247 48097TIP3 OH254353 0.656 5.731 0.946 0.4926 0.2738 -0.1636 48097TIP3 H154354 0.671 5.710 1.038 1.2828 0.9035 -0.1353 48097TIP3 H254355 0.726 5.685 0.899 -1.2670 -2.0213 -0.7367 48098TIP3 OH254356 8.086 7.666 2.242 0.1997 0.4234 -0.4128 48098TIP3 H154357 8.109 7.616 2.320 1.5933 0.8247 -0.5514 48098TIP3 H254358 8.046 7.746 2.276 -0.7125 -0.1238 -0.1635 48099TIP3 OH254359 10.526 7.716 3.627 0.4658 0.2024 0.8747 48099TIP3 H154360 10.507 7.792 3.682 -1.5949 -1.5575 2.8386 48099TIP3 H254361 10.553 7.648 3.690 -1.2072 -1.6758 -0.3043 48100TIP3 OH254362 10.234 6.267 1.775 0.4322 0.6004 0.1457 48100TIP3 H154363 10.295 6.336 1.749 -0.4930 1.6365 0.6173 48100TIP3 H254364 10.214 6.221 1.694 2.3618 -0.2132 0.1014 48101TIP3 OH254365 4.119 11.356 22.169 0.5596 0.0532 -0.3528 48101TIP3 H154366 4.187 11.365 22.102 0.0306 -0.8175 -1.0182 48101TIP3 H254367 4.082 11.269 22.155 1.4032 -0.7604 1.9872 48102TIP3 OH254368 9.091 1.747 21.192 -0.0137 0.5165 0.1569 48102TIP3 H154369 9.056 1.661 21.212 1.8357 -0.5132 -0.7830 48102TIP3 H254370 9.033 1.808 21.238 -1.3856 -1.2006 0.8051 48103TIP3 OH254371 7.831 7.076 11.513 -0.0416 0.4534 0.0292 48103TIP3 H154372 7.864 7.165 11.524 -1.0252 0.6357 1.8032 48103TIP3 H254373 7.748 7.087 11.465 0.3337 0.3831 -0.6491 48104TIP3 OH254374 4.887 5.787 19.979 0.0935 -0.2431 0.4558 48104TIP3 H154375 4.877 5.698 19.947 0.9781 -0.3298 0.3903 48104TIP3 H254376 4.958 5.824 19.926 -1.4355 1.0912 -0.7383 48105TIP3 OH254377 4.805 3.869 3.705 -0.4605 0.5084 0.3978 48105TIP3 H154378 4.812 3.774 3.697 0.7692 0.7055 -1.7838 48105TIP3 H254379 4.878 3.894 3.761 -0.1454 0.2409 0.1118 48106TIP3 OH254380 0.392 9.164 1.426 -0.6787 -0.6925 -0.2718 48106TIP3 H154381 0.395 9.179 1.520 -2.2191 -0.5693 -0.2130 48106TIP3 H254382 0.346 9.240 1.391 0.4245 -0.4450 -1.2049 48107TIP3 OH254383 6.025 7.878 0.493 -0.2060 0.4630 -0.3697 48107TIP3 H154384 6.100 7.922 0.532 0.0747 -0.4421 0.1443 48107TIP3 H254385 6.019 7.795 0.540 -0.3545 -0.3190 -1.7023 48108TIP3 OH254386 8.229 8.250 18.458 0.3391 -0.1204 0.5232 48108TIP3 H154387 8.154 8.250 18.398 0.1424 0.3755 0.7689 48108TIP3 H254388 8.282 8.325 18.429 0.2010 0.1703 1.0206 48109TIP3 OH254389 11.347 4.627 1.745 0.0614 0.6626 0.0402 48109TIP3 H154390 11.337 4.671 1.660 0.4372 -0.5490 -0.6551 48109TIP3 H254391 11.389 4.692 1.801 1.4278 0.9206 -1.2234 48110TIP3 OH254392 8.035 9.010 1.313 -0.1414 -0.0653 -0.5045 48110TIP3 H154393 7.947 9.034 1.344 0.4563 1.9794 -0.2597 48110TIP3 H254394 8.066 8.946 1.378 -0.5200 1.0446 0.8367 48111TIP3 OH254395 8.428 8.507 20.147 0.9304 0.1145 -0.1967 48111TIP3 H154396 8.450 8.524 20.055 0.8495 -0.0544 -0.2470 48111TIP3 H254397 8.500 8.547 20.196 0.7368 0.6118 -0.3114 48112TIP3 OH254398 10.394 8.096 22.391 -0.0877 -0.6695 -0.0697 48112TIP3 H154399 10.301 8.114 22.401 0.1932 0.6831 0.3305 48112TIP3 H254400 10.430 8.107 22.479 0.2773 -2.3225 0.0075 48113TIP3 OH254401 6.606 4.616 3.917 0.0239 0.3089 0.2323 48113TIP3 H154402 6.577 4.624 4.008 -0.3773 1.7700 0.0002 48113TIP3 H254403 6.701 4.609 3.923 0.0646 1.1247 0.7510 48114TIP3 OH254404 10.253 2.645 3.055 0.2775 -0.1087 0.2091 48114TIP3 H154405 10.191 2.659 2.984 -1.5440 2.1120 2.0594 48114TIP3 H254406 10.249 2.726 3.106 2.5407 -1.0638 2.0621 48115TIP3 OH254407 5.537 7.144 21.937 -0.3633 -0.0679 -0.1646 48115TIP3 H154408 5.479 7.070 21.956 -0.0055 -0.3945 -0.3377 48115TIP3 H254409 5.546 7.144 21.842 -1.9519 1.4162 -0.3637 48116TIP3 OH254410 11.254 1.739 3.002 -0.2534 -0.4116 -0.1368 48116TIP3 H154411 11.236 1.645 2.996 -1.5843 -0.3944 2.2215 48116TIP3 H254412 11.168 1.780 2.997 0.2490 0.6232 -0.3815 48117TIP3 OH254413 8.284 0.388 0.415 0.2311 -0.0485 -0.1694 48117TIP3 H154414 8.276 0.318 0.480 0.1703 -0.3596 -0.5083 48117TIP3 H254415 8.376 0.414 0.419 0.5024 -0.8699 -0.7775 48118TIP3 OH254416 4.983 6.058 21.142 -0.4892 0.2750 -0.0862 48118TIP3 H154417 5.032 6.139 21.157 1.2065 -1.0981 2.6509 48118TIP3 H254418 4.894 6.087 21.122 -0.1656 2.8498 1.6797 48119TIP3 OH254419 6.622 7.828 19.815 0.1360 -0.2581 -0.3606 48119TIP3 H154420 6.612 7.814 19.721 0.5275 -0.6098 -0.3572 48119TIP3 H254421 6.700 7.884 19.823 0.2578 -0.4427 -0.2396 48120TIP3 OH254422 5.208 6.411 20.114 -0.9239 -0.3034 0.0019 48120TIP3 H154423 5.194 6.322 20.144 -1.9764 -0.4452 -0.8717 48120TIP3 H254424 5.145 6.424 20.044 -0.2888 0.8868 -0.3903 48121TIP3 OH254425 6.622 1.644 1.793 0.3001 0.5765 0.2524 48121TIP3 H154426 6.674 1.724 1.796 0.7994 0.2381 0.9135 48121TIP3 H254427 6.685 1.574 1.809 0.1785 -0.1052 -1.9630 48122TIP3 OH254428 7.921 10.328 20.798 -0.3521 0.4916 -0.2206 48122TIP3 H154429 7.827 10.342 20.793 -0.5409 -0.9679 -1.6432 48122TIP3 H254430 7.932 10.262 20.868 -0.5622 -0.4823 -1.0850 48123TIP3 OH254431 5.536 4.025 22.015 -0.1342 0.1952 -0.0492 48123TIP3 H154432 5.618 4.014 22.063 -1.2833 1.4571 2.3590 48123TIP3 H254433 5.468 4.024 22.082 -1.9519 1.1906 -1.7563 48124TIP3 OH254434 0.910 1.505 20.647 0.2034 -0.2447 -0.0847 48124TIP3 H154435 0.930 1.429 20.592 -0.5421 -1.3256 1.0880 48124TIP3 H254436 0.988 1.560 20.641 1.2249 -1.6381 -0.0902 48125TIP3 OH254437 10.344 2.214 18.892 -0.4433 -0.2749 0.5992 48125TIP3 H154438 10.398 2.287 18.924 0.8993 -0.6037 -0.7623 48125TIP3 H254439 10.340 2.153 18.965 -1.1185 0.8863 1.5787 48126TIP3 OH254440 0.947 4.632 0.107 -0.0923 0.3514 0.3692 48126TIP3 H154441 1.009 4.618 0.035 -0.0567 -2.2113 0.8064 48126TIP3 H254442 1.001 4.664 0.179 0.2761 0.6102 -0.0135 48127TIP3 OH254443 1.603 1.756 0.554 0.0966 -0.2841 0.4550 48127TIP3 H154444 1.694 1.747 0.582 -0.0452 -0.4501 0.8705 48127TIP3 H254445 1.586 1.850 0.554 0.5240 -0.2010 -0.4571 48128TIP3 OH254446 2.697 6.284 21.373 -0.0811 -0.2039 -0.5130 48128TIP3 H154447 2.729 6.204 21.415 -2.3437 -1.4754 -1.0243 48128TIP3 H254448 2.685 6.260 21.281 -0.7367 0.7274 -0.6810 48129TIP3 OH254449 9.317 6.126 0.475 0.0357 -0.0630 0.1629 48129TIP3 H154450 9.256 6.081 0.534 0.4899 -1.2276 -0.2287 48129TIP3 H254451 9.400 6.082 0.488 1.3518 2.6982 2.0798 48130TIP3 OH254452 3.872 9.037 2.691 0.2260 -0.4450 -0.3774 48130TIP3 H154453 3.963 9.026 2.664 0.8911 0.6064 1.2711 48130TIP3 H254454 3.830 9.081 2.618 0.7983 -1.6772 -1.5020 48131TIP3 OH254455 2.128 8.173 21.310 -0.2818 0.3077 -0.2723 48131TIP3 H154456 2.113 8.104 21.246 0.4163 -0.0783 -0.0279 48131TIP3 H254457 2.135 8.128 21.394 1.2159 0.5515 -0.2397 48132TIP3 OH254458 10.662 9.214 20.360 -0.5904 0.0565 -0.1397 48132TIP3 H154459 10.748 9.171 20.352 -0.9959 -1.3454 2.0780 48132TIP3 H254460 10.668 9.290 20.303 2.0646 -0.1048 -0.2020 48133TIP3 OH254461 4.120 10.589 2.426 -0.4072 0.0640 0.3959 48133TIP3 H154462 4.094 10.612 2.515 -0.4177 -0.6882 0.5914 48133TIP3 H254463 4.045 10.615 2.372 -0.6340 0.0034 0.6774 48134TIP3 OH254464 3.382 2.181 1.444 0.2076 0.1044 -0.6514 48134TIP3 H154465 3.318 2.120 1.480 1.9008 -1.4549 -0.1697 48134TIP3 H254466 3.344 2.268 1.461 -1.3857 -0.7357 0.3334 48135TIP3 OH254467 7.338 3.323 0.411 -0.2547 0.0198 -0.0426 48135TIP3 H154468 7.346 3.243 0.463 0.5014 0.8442 1.1797 48135TIP3 H254469 7.306 3.388 0.474 0.8626 1.0941 -0.5524 48136TIP3 OH254470 5.885 2.541 1.815 -0.1074 -0.9314 -0.1969 48136TIP3 H154471 5.865 2.459 1.769 0.0114 -0.5518 -0.9439 48136TIP3 H254472 5.936 2.514 1.891 0.5242 -1.5016 -0.8055 48137TIP3 OH254473 9.131 5.726 1.483 0.0551 0.7102 -0.7098 48137TIP3 H154474 9.162 5.667 1.414 0.0798 1.2657 -1.1857 48137TIP3 H254475 9.102 5.804 1.435 -1.2004 0.5680 -0.2057 48138TIP3 OH254476 0.602 4.208 21.870 0.2298 0.0766 -0.0260 48138TIP3 H154477 0.621 4.278 21.933 1.1907 -0.4151 0.2535 48138TIP3 H254478 0.590 4.130 21.925 1.8481 -0.5189 -0.4691 48139TIP3 OH254479 2.350 1.223 19.493 -0.3586 0.1102 -0.0455 48139TIP3 H154480 2.421 1.162 19.513 -0.0878 0.9359 1.6833 48139TIP3 H254481 2.273 1.186 19.537 -0.5685 0.1994 -0.3296 48140TIP3 OH254482 0.167 4.188 3.102 -0.1744 0.5333 -0.0528 48140TIP3 H154483 0.201 4.133 3.173 -2.3750 -1.3888 -0.3430 48140TIP3 H254484 0.156 4.274 3.142 2.2203 0.5131 0.7940 48141TIP3 OH254485 8.364 11.488 2.123 -0.4017 0.6523 0.3718 48141TIP3 H154486 8.442 11.538 2.100 0.3093 0.5679 2.4550 48141TIP3 H254487 8.395 11.399 2.137 -0.6049 0.8433 2.3609 48142TIP3 OH254488 2.176 2.978 19.516 0.1338 -0.1298 0.3324 48142TIP3 H154489 2.234 3.011 19.584 1.1519 -1.0669 -0.0583 48142TIP3 H254490 2.194 3.033 19.440 -0.1584 0.1680 0.4776 48143TIP3 OH254491 6.214 7.084 20.732 -0.0420 0.4550 0.3920 48143TIP3 H154492 6.300 7.104 20.767 0.4496 0.1729 -0.6260 48143TIP3 H254493 6.221 6.995 20.696 -0.7280 0.4533 0.2289 48144TIP3 OH254494 2.440 5.534 1.775 -0.6484 -0.2196 0.0153 48144TIP3 H154495 2.383 5.577 1.839 -1.7585 -0.6552 -0.6433 48144TIP3 H254496 2.493 5.605 1.740 -0.1898 0.0675 1.2264 48145TIP3 OH254497 0.486 8.126 20.889 0.0731 -0.2442 0.1275 48145TIP3 H154498 0.395 8.106 20.907 -0.3809 -1.3246 -2.8162 48145TIP3 H254499 0.536 8.069 20.949 -1.2403 -2.6729 -0.9286 48146TIP3 OH254500 2.274 9.576 20.379 -0.1641 0.4327 0.6791 48146TIP3 H154501 2.198 9.597 20.324 1.8212 0.3373 -2.3782 48146TIP3 H254502 2.338 9.645 20.358 1.9737 -1.6196 0.0501 48147TIP3 OH254503 6.557 9.227 0.582 0.0604 0.1157 0.5501 48147TIP3 H154504 6.480 9.282 0.577 0.0289 -0.0152 -2.0726 48147TIP3 H254505 6.531 9.153 0.636 -1.7593 -0.0304 -0.4555 48148TIP3 OH254506 2.058 9.524 3.215 0.5345 -1.0265 0.2339 48148TIP3 H154507 2.030 9.501 3.304 2.5739 -0.1268 1.1816 48148TIP3 H254508 2.000 9.474 3.158 -0.0063 -2.6521 2.0891 48149TIP3 OH254509 6.432 9.128 20.499 0.4877 -0.0808 -0.3670 48149TIP3 H154510 6.474 9.136 20.413 0.5028 2.4176 -0.2111 48149TIP3 H254511 6.392 9.214 20.514 0.5703 -0.4046 2.1703 48150TIP3 OH254512 3.951 4.204 21.055 -0.4513 -0.2672 -0.4542 48150TIP3 H154513 4.044 4.200 21.033 -0.7857 -0.0740 -2.0163 48150TIP3 H254514 3.920 4.114 21.043 -0.6977 -0.1023 -1.1040 48151TIP3 OH254515 3.399 9.078 19.190 0.5707 0.3173 -0.1651 48151TIP3 H154516 3.422 9.000 19.140 2.6222 1.1363 -0.6505 48151TIP3 H254517 3.391 9.048 19.280 -1.6640 -0.9218 -0.7251 48152TIP3 OH254518 10.979 4.257 19.678 0.2236 0.1297 -0.4718 48152TIP3 H154519 11.016 4.169 19.682 0.1334 0.1135 0.1518 48152TIP3 H254520 11.020 4.304 19.751 0.4952 0.6977 -0.9732 48153TIP3 OH254521 4.983 9.852 2.360 -0.1318 0.7439 0.2346 48153TIP3 H154522 4.996 9.913 2.288 -0.6643 -0.8899 -1.3144 48153TIP3 H254523 5.050 9.785 2.348 -0.2398 0.4253 1.2513 48154TIP3 OH254524 10.643 9.935 19.938 0.2065 -0.0381 0.0406 48154TIP3 H154525 10.552 9.923 19.966 -0.8364 2.3311 -1.8848 48154TIP3 H254526 10.678 10.000 19.999 0.0983 0.1544 -0.0991 48155TIP3 OH254527 5.891 6.998 19.049 0.4821 -0.2178 0.0455 48155TIP3 H154528 5.798 7.010 19.031 0.2224 -0.5556 1.1346 48155TIP3 H254529 5.908 6.906 19.028 0.6153 -0.1070 -0.3364 48156TIP3 OH254530 8.688 7.529 4.547 0.2317 -0.0694 0.7759 48156TIP3 H154531 8.738 7.517 4.466 -0.6379 0.6091 0.1208 48156TIP3 H254532 8.755 7.547 4.614 0.9341 -0.2930 0.1494 48157TIP3 OH254533 2.968 5.111 3.095 -0.7223 -0.8920 0.2375 48157TIP3 H154534 2.896 5.153 3.142 -1.2851 0.6928 -1.9053 48157TIP3 H254535 2.927 5.071 3.018 0.5768 -0.3749 -0.7641 48158TIP3 OH254536 2.947 9.059 21.161 0.1927 0.1259 -0.3734 48158TIP3 H154537 2.892 9.137 21.168 0.0518 -0.0643 0.9700 48158TIP3 H254538 2.990 9.068 21.076 -0.2099 1.4087 -0.4740 48159TIP3 OH254539 6.473 3.541 21.359 -0.5881 -0.1333 -0.0882 48159TIP3 H154540 6.389 3.561 21.317 -0.9681 -1.9084 -0.2412 48159TIP3 H254541 6.523 3.495 21.292 0.7307 1.2958 -0.1494 48160TIP3 OH254542 8.908 10.514 3.426 -0.1697 0.0072 0.2426 48160TIP3 H154543 8.851 10.544 3.497 -0.9644 -1.9582 0.5142 48160TIP3 H254544 8.988 10.485 3.471 -0.4996 -0.8187 0.3295 48161TIP3 OH254545 1.344 10.328 0.241 0.1137 -0.3220 0.6427 48161TIP3 H154546 1.426 10.299 0.280 -0.7068 0.2675 2.9181 48161TIP3 H254547 1.283 10.256 0.255 -1.3977 1.4508 4.6126 48162TIP3 OH254548 2.898 2.147 1.305 0.2724 0.5274 -0.1135 48162TIP3 H154549 2.932 2.139 1.394 -1.5042 2.3060 0.8247 48162TIP3 H254550 2.952 2.215 1.264 -1.0827 2.3441 0.9122 48163TIP3 OH254551 4.392 7.941 0.231 0.3797 -0.6146 0.2918 48163TIP3 H154552 4.416 7.954 0.139 -0.8075 2.1058 0.2842 48163TIP3 H254553 4.429 8.016 0.277 -2.1171 0.0358 1.3863 48164TIP3 OH254554 0.221 3.146 3.304 -0.3234 -0.0084 0.1985 48164TIP3 H154555 0.186 3.213 3.362 -0.4026 0.0336 0.1014 48164TIP3 H254556 0.263 3.083 3.363 1.2335 0.9802 0.1872 48165TIP3 OH254557 9.999 2.320 4.163 -0.2499 -0.5615 -0.3583 48165TIP3 H154558 10.046 2.404 4.162 -0.7908 -0.2040 0.9971 48165TIP3 H254559 9.907 2.345 4.159 -0.4387 -1.0341 0.7309 48166TIP3 OH254560 6.344 4.591 19.757 -0.3152 -0.4334 0.1174 48166TIP3 H154561 6.388 4.629 19.833 0.1483 1.0788 -0.8622 48166TIP3 H254562 6.253 4.619 19.765 -0.0215 0.7612 -0.4812 48167TIP3 OH254563 3.254 7.931 19.472 0.1015 -0.1871 -0.1133 48167TIP3 H154564 3.230 8.016 19.510 -2.4354 -1.8140 2.3054 48167TIP3 H254565 3.327 7.900 19.526 0.4805 0.0785 -0.4689 48168TIP3 OH254566 10.500 8.318 2.710 0.1564 0.0603 0.1016 48168TIP3 H154567 10.530 8.363 2.631 1.6725 -0.2124 0.4878 48168TIP3 H254568 10.482 8.229 2.681 0.4430 0.0348 -0.0065 48169TIP3 OH254569 0.241 10.496 1.954 -0.4115 -0.0058 0.2115 48169TIP3 H154570 0.285 10.414 1.931 -1.3146 -0.2334 -0.8112 48169TIP3 H254571 0.305 10.564 1.934 -0.3588 -0.3500 -0.8851 48170TIP3 OH254572 11.290 5.511 21.783 0.0807 -0.8496 1.2724 48170TIP3 H154573 11.288 5.605 21.802 -1.0768 -0.4208 -0.5962 48170TIP3 H254574 11.211 5.476 21.825 0.3894 -0.9390 1.7778 48171TIP3 OH254575 8.154 10.619 21.336 -0.0267 -0.3968 0.0045 48171TIP3 H154576 8.150 10.636 21.242 1.6059 -1.1188 -0.2246 48171TIP3 H254577 8.228 10.673 21.367 0.6614 -1.5933 0.5145 48172TIP3 OH254578 5.879 9.715 2.484 0.2348 -0.9770 0.1871 48172TIP3 H154579 5.967 9.736 2.515 0.1428 0.5661 -0.4959 48172TIP3 H254580 5.894 9.676 2.397 0.2619 -1.2463 0.3102 48173TIP3 OH254581 9.059 5.574 1.131 0.6704 0.0114 -0.3361 48173TIP3 H154582 9.082 5.660 1.095 0.8554 0.2089 0.2484 48173TIP3 H254583 9.002 5.594 1.205 1.0709 -0.3520 0.0699 48174TIP3 OH254584 2.154 10.525 2.860 -0.3464 -0.3000 -0.2871 48174TIP3 H154585 2.062 10.542 2.880 0.0509 0.9589 0.5966 48174TIP3 H254586 2.192 10.611 2.841 0.6433 -0.8007 -0.7077 48175TIP3 OH254587 3.890 7.892 1.131 -0.0011 0.1300 0.7986 48175TIP3 H154588 3.796 7.886 1.111 0.0564 1.1719 0.1279 48175TIP3 H254589 3.903 7.831 1.203 -1.0389 -0.6611 0.3418 48176TIP3 OH254590 9.671 4.959 21.760 0.2200 -0.2488 0.1712 48176TIP3 H154591 9.700 4.876 21.722 1.0850 0.0320 0.1741 48176TIP3 H254592 9.631 5.006 21.687 -1.5303 -1.2027 0.4735 48177TIP3 OH254593 7.779 7.645 20.511 0.1266 0.0897 -0.5216 48177TIP3 H154594 7.833 7.569 20.491 0.0792 -0.2983 0.7028 48177TIP3 H254595 7.698 7.609 20.548 -0.2683 0.7076 -0.7591 48178TIP3 OH254596 6.744 10.067 20.228 0.1124 -0.1705 0.0540 48178TIP3 H154597 6.775 10.096 20.142 1.3425 -1.7911 -0.1037 48178TIP3 H254598 6.780 9.978 20.237 -0.4318 -0.2248 2.0273 48179TIP3 OH254599 5.398 6.988 21.423 -0.6929 0.9121 -0.3300 48179TIP3 H154600 5.410 6.933 21.346 -1.0999 0.0369 0.2194 48179TIP3 H254601 5.423 7.076 21.394 -0.7183 0.5741 -1.4181 48180TIP3 OH254602 5.552 8.626 2.693 0.3702 0.2590 0.6545 48180TIP3 H154603 5.527 8.536 2.671 -1.6167 0.3435 2.2644 48180TIP3 H254604 5.646 8.621 2.712 0.3580 -1.4136 0.4181 48181TIP3 OH254605 9.698 8.862 20.479 0.1452 -0.7492 -0.1495 48181TIP3 H154606 9.618 8.856 20.427 -0.4981 0.3034 0.6695 48181TIP3 H254607 9.763 8.897 20.419 -0.5897 0.4804 -0.2624 48182TIP3 OH254608 0.332 11.547 20.957 -0.5580 0.2779 -0.0298 48182TIP3 H154609 0.283 11.583 20.882 -0.8778 -1.8242 -0.8993 48182TIP3 H254610 0.409 11.603 20.964 -0.1819 0.1699 -2.3820 48183TIP3 OH254611 1.587 0.024 0.981 -0.8823 -0.2608 -0.0281 48183TIP3 H154612 1.509 0.058 0.938 -0.2878 2.2555 0.6875 48183TIP3 H254613 1.658 0.079 0.948 0.4047 -1.7013 0.2534 48184TIP3 OH254614 7.817 8.608 22.156 -0.2371 0.0193 0.5935 48184TIP3 H154615 7.840 8.695 22.124 0.4189 0.2415 1.6211 48184TIP3 H254616 7.808 8.555 22.077 1.8014 0.4229 0.0466 48185TIP3 OH254617 0.760 9.477 1.830 -0.2655 0.4283 -0.3103 48185TIP3 H154618 0.703 9.470 1.754 -0.5132 0.8965 -0.1694 48185TIP3 H254619 0.708 9.524 1.896 -0.1402 -0.1823 0.2334 48186TIP3 OH254620 6.394 3.121 3.117 0.5852 0.2558 0.0546 48186TIP3 H154621 6.454 3.067 3.168 -0.6759 -0.8991 0.3717 48186TIP3 H254622 6.404 3.209 3.153 0.0849 -0.4359 1.9980 48187TIP3 OH254623 9.904 2.309 22.289 -0.4012 0.0082 0.1458 48187TIP3 H154624 9.896 2.401 22.315 0.9034 -0.2749 1.7528 48187TIP3 H254625 9.996 2.288 22.304 -1.0189 -2.0291 1.5403 48188TIP3 OH254626 10.622 6.095 21.609 -0.0812 0.2310 -0.3635 48188TIP3 H154627 10.549 6.143 21.648 -1.6219 -0.0789 -2.7184 48188TIP3 H254628 10.649 6.034 21.678 -1.4763 0.9176 0.8566 48189TIP3 OH254629 6.884 3.980 0.319 0.0646 0.1562 -0.0442 48189TIP3 H154630 6.937 3.992 0.240 3.3856 -1.3144 1.7589 48189TIP3 H254631 6.923 4.039 0.384 -0.2661 -1.1961 1.4625 48190TIP3 OH254632 7.602 2.084 22.089 -0.2744 0.1824 -0.7080 48190TIP3 H154633 7.635 2.081 22.179 -2.3059 -0.6811 0.0553 48190TIP3 H254634 7.653 2.018 22.043 -0.0489 -0.2348 0.1204 48191TIP3 OH254635 11.058 8.655 2.747 -0.0589 -0.2336 0.3504 48191TIP3 H154636 11.100 8.571 2.728 0.8294 -0.2238 2.0577 48191TIP3 H254637 10.983 8.659 2.687 0.2002 -1.9776 -0.1426 48192TIP3 OH254638 9.438 7.835 1.438 0.4076 0.4762 0.2283 48192TIP3 H154639 9.432 7.930 1.424 -0.4342 0.2096 -1.5563 48192TIP3 H254640 9.387 7.819 1.517 0.7889 1.5269 0.7098 48193TIP3 OH254641 0.189 1.304 18.820 0.1157 1.1866 -0.7157 48193TIP3 H154642 0.164 1.238 18.755 0.4672 0.2805 0.0524 48193TIP3 H254643 0.285 1.306 18.816 0.2978 -0.4584 1.2522 48194TIP3 OH254644 0.219 2.980 21.862 0.1174 -0.3073 0.3145 48194TIP3 H154645 0.166 2.907 21.894 1.0064 -0.9532 0.3703 48194TIP3 H254646 0.179 3.004 21.778 0.4248 -1.5693 -0.2200 48195TIP3 OH254647 7.965 10.476 0.700 -0.1717 -0.0945 0.4581 48195TIP3 H154648 7.944 10.385 0.678 -0.3733 -0.1370 0.8235 48195TIP3 H254649 7.912 10.495 0.778 0.0631 0.2554 0.5349 48196TIP3 OH254650 8.673 10.440 2.918 0.2097 0.2020 0.1476 48196TIP3 H154651 8.728 10.398 2.852 -0.0927 0.3101 -0.1711 48196TIP3 H254652 8.677 10.381 2.993 -0.3108 -0.4673 -0.3372 48197TIP3 OH254653 2.486 9.341 22.369 -0.0678 -0.4544 0.1914 48197TIP3 H154654 2.478 9.410 22.303 -1.0035 -1.0125 -0.2931 48197TIP3 H254655 2.580 9.325 22.376 0.1514 0.7227 0.1698 48198TIP3 OH254656 4.250 5.088 20.782 0.1573 -0.4061 0.4623 48198TIP3 H154657 4.291 5.170 20.754 0.3705 -0.5268 0.4209 48198TIP3 H254658 4.289 5.070 20.867 -0.8500 0.2174 1.0784 48199TIP3 OH254659 0.171 10.900 22.393 0.0403 -0.1608 0.1567 48199TIP3 H154660 0.228 10.826 22.412 0.6177 -0.0117 -0.9117 48199TIP3 H254661 0.183 10.916 22.299 1.1268 2.2724 0.6272 48200TIP3 OH254662 5.039 0.302 21.537 0.7280 0.3764 0.4099 48200TIP3 H154663 4.997 0.360 21.600 0.3534 -1.2528 1.7444 48200TIP3 H254664 5.096 0.246 21.590 0.5687 -0.9021 -0.6996 48201TIP3 OH254665 11.267 5.468 19.676 0.2840 -0.8290 0.0654 48201TIP3 H154666 11.313 5.386 19.693 0.0646 -1.0185 -0.2368 48201TIP3 H254667 11.234 5.496 19.761 -0.3816 -1.5057 0.0383 48202TIP3 OH254668 9.102 3.093 0.456 -0.0111 -0.3617 -0.2807 48202TIP3 H154669 9.022 3.058 0.417 -0.3157 -1.4104 1.2178 48202TIP3 H254670 9.166 3.091 0.385 -1.5119 1.3967 -1.7924 48203TIP3 OH254671 4.594 10.700 19.802 0.5235 0.4243 -0.1555 48203TIP3 H154672 4.502 10.699 19.827 0.5539 0.0148 -0.0656 48203TIP3 H254673 4.636 10.752 19.871 0.4364 0.2022 0.0658 48204TIP3 OH254674 9.462 0.236 0.851 -0.1495 0.4991 0.3226 48204TIP3 H154675 9.547 0.229 0.808 -0.6484 1.0608 -0.8053 48204TIP3 H254676 9.464 0.169 0.919 1.1707 0.4674 0.2841 48205TIP3 OH254677 3.312 9.804 22.141 0.3589 -0.1056 0.5175 48205TIP3 H154678 3.274 9.728 22.185 -2.0773 0.8172 0.1464 48205TIP3 H254679 3.378 9.837 22.203 0.6475 -1.8014 1.1726 48206TIP3 OH254680 5.693 8.452 20.188 -0.4560 0.5827 0.0085 48206TIP3 H154681 5.721 8.496 20.108 -1.2489 0.3216 -0.4261 48206TIP3 H254682 5.693 8.520 20.255 -0.6310 0.9990 -0.4122 48207TIP3 OH254683 3.191 4.316 19.844 -0.0608 0.0067 0.5233 48207TIP3 H154684 3.280 4.286 19.864 0.2543 0.4343 -0.2012 48207TIP3 H254685 3.202 4.375 19.769 -0.7908 1.0881 1.2433 48208TIP3 OH254686 3.302 1.775 2.065 -0.1249 0.4476 0.0344 48208TIP3 H154687 3.362 1.704 2.044 -0.4517 0.0604 0.3975 48208TIP3 H254688 3.215 1.734 2.065 -0.3480 0.9110 -0.0632 48209TIP3 OH254689 11.093 7.348 22.240 -0.1661 0.5390 -0.1654 48209TIP3 H154690 11.100 7.406 22.316 -0.6278 -0.7888 0.9132 48209TIP3 H254691 11.057 7.404 22.171 0.3584 1.7915 0.5462 48210TIP3 OH254692 11.052 10.211 22.426 0.2793 -0.7938 0.6349 48210TIP3 H154693 11.043 10.207 22.521 -0.8870 -1.8979 0.4995 48210TIP3 H254694 10.963 10.205 22.392 0.4491 1.8428 -0.5176 48211TIP3 OH254695 0.833 0.674 21.130 -0.2773 -1.1801 0.3072 48211TIP3 H154696 0.877 0.731 21.193 -1.3058 0.1224 -0.1159 48211TIP3 H254697 0.741 0.677 21.154 -0.8301 0.0342 -1.7225 48212TIP3 OH254698 4.466 6.697 19.282 -0.1012 -0.4689 0.4345 48212TIP3 H154699 4.483 6.754 19.357 0.3210 -1.0361 0.7794 48212TIP3 H254700 4.505 6.613 19.307 -0.1646 -0.7277 -0.3244 48213TIP3 OH254701 0.381 11.433 1.642 0.1340 -0.5092 -0.0183 48213TIP3 H154702 0.444 11.500 1.617 1.4500 -2.1806 -1.4519 48213TIP3 H254703 0.415 11.396 1.723 0.0986 -0.3323 0.0784 48214TIP3 OH254704 6.060 1.781 3.655 0.4279 0.4148 -0.1617 48214TIP3 H154705 6.150 1.753 3.638 0.8885 0.4432 1.9550 48214TIP3 H254706 6.032 1.729 3.730 -0.3960 2.1798 0.8323 48215TIP3 OH254707 8.207 10.329 21.123 0.1425 0.6704 -0.3222 48215TIP3 H154708 8.271 10.393 21.154 0.0339 0.4855 0.2974 48215TIP3 H254709 8.139 10.382 21.079 -1.2937 1.2806 2.4375 48216TIP3 OH254710 6.071 5.910 2.047 0.1295 -0.6698 -0.4121 48216TIP3 H154711 6.084 6.002 2.024 -1.5882 -0.3478 -0.2383 48216TIP3 H254712 6.009 5.877 1.981 -1.3240 -0.9674 1.0362 48217TIP3 OH254713 2.421 1.229 21.565 0.2592 -0.3106 -0.0982 48217TIP3 H154714 2.476 1.305 21.582 0.6038 -0.0731 -2.0809 48217TIP3 H254715 2.356 1.230 21.635 1.1408 0.9378 0.7437 48218TIP3 OH254716 2.822 4.967 1.644 -0.1971 0.1853 0.2649 48218TIP3 H154717 2.741 5.003 1.680 -1.1456 -3.5574 2.4370 48218TIP3 H254718 2.794 4.910 1.573 1.0086 1.5720 -1.4216 48219TIP3 OH254719 5.388 0.935 4.077 -0.1252 -0.2519 0.0359 48219TIP3 H154720 5.402 1.028 4.059 0.0020 -0.2725 0.0269 48219TIP3 H254721 5.400 0.927 4.171 -1.0490 -0.0982 0.1841 48220TIP3 OH254722 4.378 9.602 2.366 -0.3053 0.0754 0.2702 48220TIP3 H154723 4.377 9.664 2.292 -1.2190 2.1281 1.8930 48220TIP3 H254724 4.470 9.579 2.376 -0.3727 -2.3763 -3.0747 48221TIP3 OH254725 0.947 2.887 21.706 0.0896 -0.3318 0.0680 48221TIP3 H154726 0.907 2.801 21.694 -0.6098 -0.2566 1.5718 48221TIP3 H254727 0.987 2.907 21.622 -1.8874 -1.0332 -1.1143 48222TIP3 OH254728 4.181 1.751 2.146 0.3408 0.6491 -0.0352 48222TIP3 H154729 4.251 1.686 2.147 0.5718 0.8984 -0.2551 48222TIP3 H254730 4.145 1.748 2.235 -0.9353 -1.1781 -0.5552 48223TIP3 OH254731 7.886 11.216 21.829 0.4439 -0.4098 -0.6494 48223TIP3 H154732 7.822 11.147 21.814 0.1939 -0.2146 -0.4880 48223TIP3 H254733 7.948 11.209 21.756 0.2283 -0.5833 -0.8139 48224TIP3 OH254734 3.940 2.744 20.410 0.1237 0.4539 0.2438 48224TIP3 H154735 4.015 2.719 20.464 0.3816 0.0374 -0.2836 48224TIP3 H254736 3.979 2.771 20.326 -0.3842 -2.7653 -1.1927 48225TIP3 OH254737 4.805 0.411 20.496 0.5876 0.0779 -0.1718 48225TIP3 H154738 4.799 0.499 20.458 -1.7991 -0.7100 -1.8368 48225TIP3 H254739 4.874 0.368 20.446 -1.9186 -0.6586 -3.2946 48226TIP3 OH254740 0.835 2.237 0.801 -0.8236 0.0783 -0.3668 48226TIP3 H154741 0.792 2.281 0.875 -0.5676 -0.1191 -0.1002 48226TIP3 H254742 0.917 2.204 0.837 -0.5818 0.1938 -0.8002 48227TIP3 OH254743 4.482 1.499 19.459 -0.1240 -0.6593 0.4719 48227TIP3 H154744 4.459 1.582 19.418 0.0413 -1.3923 -1.1901 48227TIP3 H254745 4.575 1.508 19.479 0.7089 -1.4643 -2.5103 48228TIP3 OH254746 6.185 7.287 0.830 0.0192 0.2063 0.6839 48228TIP3 H154747 6.206 7.361 0.773 1.9937 -1.2812 -0.6587 48228TIP3 H254748 6.215 7.314 0.917 -0.3534 1.3919 0.4633 48229TIP3 OH254749 2.051 7.575 22.290 -0.1153 -0.2532 -0.1626 48229TIP3 H154750 2.029 7.484 22.311 -0.6583 -0.1826 -0.4154 48229TIP3 H254751 2.144 7.572 22.267 0.0277 -0.6400 0.4246 48230TIP3 OH254752 1.761 1.578 2.653 0.5623 -0.4108 -0.1416 48230TIP3 H154753 1.689 1.611 2.707 0.8175 1.8189 -1.0379 48230TIP3 H254754 1.834 1.638 2.671 1.9938 -2.1567 0.1740 48231TIP3 OH254755 0.036 9.648 22.413 -0.5438 0.4113 0.0269 48231TIP3 H154756 0.091 9.651 22.335 0.3379 1.0108 0.6436 48231TIP3 H254757 -0.035 9.709 22.395 0.4553 1.6965 0.2408 48232TIP3 OH254758 0.349 5.827 18.546 -0.1931 0.0133 -0.0178 48232TIP3 H154759 0.279 5.787 18.495 0.3957 0.5386 -1.2883 48232TIP3 H254760 0.400 5.876 18.482 -0.1805 1.7982 1.2740 48233TIP3 OH254761 5.859 11.522 22.309 0.2018 0.1397 0.5309 48233TIP3 H154762 5.803 11.452 22.341 -0.1293 0.6316 1.0496 48233TIP3 H254763 5.903 11.556 22.388 -0.3272 1.1053 0.4340 48234TIP3 OH254764 11.172 7.888 3.242 -0.0280 -0.1513 0.3954 48234TIP3 H154765 11.180 7.952 3.313 -3.0034 4.3699 -2.7738 48234TIP3 H254766 11.253 7.897 3.192 0.3793 -0.4062 0.9861 48235TIP3 OH254767 7.210 10.897 2.027 0.1917 0.0362 0.3123 48235TIP3 H154768 7.251 10.957 1.965 0.7469 -1.0786 -0.4432 48235TIP3 H254769 7.206 10.945 2.109 3.7020 -0.0153 0.6521 48236TIP3 OH254770 5.213 1.858 21.436 0.0674 0.7415 -0.8512 48236TIP3 H154771 5.260 1.833 21.515 -1.2442 0.4686 -0.1248 48236TIP3 H254772 5.274 1.841 21.365 -0.3468 -3.9693 -0.4222 48237TIP3 OH254773 7.813 11.117 21.305 -0.6008 -0.2293 0.3635 48237TIP3 H154774 7.719 11.126 21.319 -0.5350 1.2485 0.0955 48237TIP3 H254775 7.823 11.107 21.210 -0.5603 -2.0441 0.5246 48238TIP3 OH254776 5.446 6.286 3.575 0.4387 0.2398 -0.0896 48238TIP3 H154777 5.421 6.294 3.483 1.3618 -0.6628 -0.4301 48238TIP3 H254778 5.520 6.226 3.576 0.6389 0.4577 1.2189 48239TIP3 OH254779 3.013 6.169 3.267 0.5187 0.1299 -0.3845 48239TIP3 H154780 3.031 6.263 3.273 1.4114 -0.0898 0.9215 48239TIP3 H254781 3.034 6.135 3.355 -0.5426 -1.1612 -0.5971 48240TIP3 OH254782 8.202 2.471 21.645 0.3186 0.4031 0.2136 48240TIP3 H154783 8.296 2.472 21.664 0.3709 -1.4574 0.1850 48240TIP3 H254784 8.165 2.536 21.705 1.5081 0.4959 0.8810 48241TIP3 OH254785 11.448 11.284 18.931 -0.4574 -0.2860 0.0927 48241TIP3 H154786 11.362 11.326 18.937 -1.2858 -2.0773 1.5006 48241TIP3 H254787 11.461 11.270 18.837 -3.0832 -2.5895 -0.0423 48242TIP3 OH254788 0.439 1.043 19.482 -0.3090 0.5105 -0.5256 48242TIP3 H154789 0.362 0.998 19.516 0.1232 -0.0945 -0.3330 48242TIP3 H254790 0.422 1.053 19.389 -0.9536 1.0657 -0.3510 48243TIP3 OH254791 5.183 5.683 21.468 -0.5376 0.1225 0.0183 48243TIP3 H154792 5.172 5.774 21.439 2.4153 0.4940 -0.2046 48243TIP3 H254793 5.276 5.665 21.456 -0.6997 -2.3590 1.7691 48244TIP3 OH254794 2.068 3.611 21.743 -0.1906 0.2262 0.6476 48244TIP3 H154795 1.989 3.664 21.753 -0.1545 0.2607 0.7508 48244TIP3 H254796 2.063 3.547 21.814 -0.1833 0.1553 0.5829 48245TIP3 OH254797 2.047 6.251 20.352 0.1369 -0.1296 -0.6098 48245TIP3 H154798 2.014 6.227 20.439 2.0763 -1.8495 -0.2699 48245TIP3 H254799 1.999 6.331 20.330 -0.1446 0.6025 2.2015 48246TIP3 OH254800 6.772 1.740 0.840 -0.5352 -0.0133 -0.0980 48246TIP3 H154801 6.728 1.772 0.918 -0.3851 -0.4461 0.1665 48246TIP3 H254802 6.831 1.811 0.815 -0.6557 0.1655 0.1190 48247TIP3 OH254803 4.722 1.471 2.242 0.2517 -0.4574 -0.9486 48247TIP3 H154804 4.770 1.554 2.247 0.7129 -0.7955 1.1414 48247TIP3 H254805 4.701 1.450 2.333 -0.0717 -2.5226 -1.4527 48248TIP3 OH254806 6.067 2.498 3.089 -0.1572 0.2111 -0.2974 48248TIP3 H154807 6.149 2.449 3.097 0.0894 0.8809 1.7063 48248TIP3 H254808 6.071 2.535 3.001 3.4131 3.0996 0.8120 48249TIP3 OH254809 1.551 1.415 2.007 0.4378 -0.6477 -0.1110 48249TIP3 H154810 1.533 1.390 2.097 -1.2152 0.8409 0.0370 48249TIP3 H254811 1.635 1.460 2.010 0.1708 -0.1992 0.7799 48250TIP3 OH254812 4.522 9.809 2.674 0.1474 0.5234 -0.5518 48250TIP3 H154813 4.571 9.821 2.592 1.7007 -0.8763 0.1114 48250TIP3 H254814 4.572 9.857 2.740 -0.0231 0.0715 -0.0847 48251TIP3 OH254815 9.461 0.206 21.133 0.4640 0.3751 -0.2859 48251TIP3 H154816 9.528 0.263 21.095 2.2941 -1.6384 -0.3602 48251TIP3 H254817 9.381 0.227 21.085 0.4024 4.3418 1.1914 48252TIP3 OH254818 2.911 5.931 21.063 0.6132 -0.4256 0.0311 48252TIP3 H154819 2.841 5.867 21.076 0.3630 -0.0274 0.7234 48252TIP3 H254820 2.905 5.956 20.971 -0.5198 0.0157 0.2126 48253TIP3 OH254821 7.442 7.700 1.272 -0.2141 0.1692 -0.2923 48253TIP3 H154822 7.363 7.717 1.325 -0.4846 -1.2779 -0.2101 48253TIP3 H254823 7.418 7.628 1.215 0.8616 0.1254 -0.7080 48254TIP3 OH254824 8.154 0.372 19.631 -0.3656 0.5157 -0.0470 48254TIP3 H154825 8.214 0.410 19.567 0.0967 -0.3855 -0.1577 48254TIP3 H254826 8.211 0.338 19.700 -0.8483 1.2363 0.7289 48255TIP3 OH254827 3.749 4.233 22.114 -0.1773 0.1952 0.1639 48255TIP3 H154828 3.734 4.170 22.043 1.4742 -1.9987 1.6129 48255TIP3 H254829 3.793 4.306 22.072 -1.3069 0.0041 -1.4425 48256TIP3 OH254830 7.802 3.169 20.184 -0.0373 0.2295 0.3843 48256TIP3 H154831 7.746 3.227 20.236 -0.8309 -1.0590 1.0486 48256TIP3 H254832 7.857 3.125 20.249 -1.1643 -1.5382 0.2086 48257TIP3 OH254833 2.151 1.110 19.968 -0.5470 -0.1994 -0.4327 48257TIP3 H154834 2.153 1.205 19.981 -4.2964 -0.0567 0.3007 48257TIP3 H254835 2.143 1.075 20.057 1.0071 -1.2843 -0.6850 48258TIP3 OH254836 4.412 3.094 3.722 0.7818 -0.2511 -0.1057 48258TIP3 H154837 4.358 3.075 3.645 0.7000 1.2132 -0.4440 48258TIP3 H254838 4.452 3.010 3.745 -0.2132 -0.9862 -0.9470 48259TIP3 OH254839 6.510 6.027 1.800 -0.2731 -0.0591 -0.0835 48259TIP3 H154840 6.568 5.959 1.834 -0.9784 -0.4847 0.2832 48259TIP3 H254841 6.531 6.032 1.707 -0.2027 -0.7629 -0.1121 48260TIP3 OH254842 3.090 8.442 1.402 -0.6315 -0.3832 -0.7276 48260TIP3 H154843 3.093 8.475 1.492 -1.8070 -2.3658 0.1035 48260TIP3 H254844 3.053 8.515 1.352 1.3920 1.2844 0.0646 48261TIP3 OH254845 4.940 3.701 22.548 -0.5265 0.1831 -0.3185 48261TIP3 H154846 4.877 3.770 22.527 -0.4828 0.5101 0.5736 48261TIP3 H254847 4.996 3.696 22.471 -1.5935 -0.0706 -1.1066 48262TIP3 OH254848 6.469 3.152 21.419 -0.8368 0.4613 0.0416 48262TIP3 H154849 6.551 3.172 21.465 -1.7606 -0.3741 2.1849 48262TIP3 H254850 6.452 3.229 21.366 -0.0811 1.8623 1.7292 48263TIP3 OH254851 8.788 5.738 19.984 -0.1211 -0.3849 0.0323 48263TIP3 H154852 8.742 5.723 19.901 0.9743 -2.4968 -0.2772 48263TIP3 H254853 8.880 5.722 19.963 0.3348 0.2875 1.3995 48264TIP3 OH254854 3.095 7.875 21.258 0.0340 -0.4489 0.2706 48264TIP3 H154855 3.160 7.867 21.327 1.9454 1.4213 -1.1913 48264TIP3 H254856 3.145 7.868 21.177 -1.6600 0.4885 -0.9251 48265TIP3 OH254857 6.940 8.685 2.534 -0.0829 0.2815 0.5729 48265TIP3 H154858 6.898 8.646 2.457 2.8251 -0.5145 -0.7619 48265TIP3 H254859 6.959 8.610 2.591 0.8055 0.4055 0.4546 48266TIP3 OH254860 2.332 11.255 0.728 0.3317 0.2408 0.0603 48266TIP3 H154861 2.322 11.276 0.635 -0.6779 0.0953 0.1198 48266TIP3 H254862 2.389 11.324 0.762 0.5531 0.4039 -0.6255 48267TIP3 OH254863 1.991 7.240 19.483 -0.7120 -0.3123 0.5192 48267TIP3 H154864 1.903 7.263 19.453 -0.2638 -0.3716 -0.8859 48267TIP3 H254865 2.041 7.321 19.478 -0.0814 -0.7514 -1.0011 48268TIP3 OH254866 2.361 6.866 3.358 0.2496 0.2486 0.2940 48268TIP3 H154867 2.289 6.924 3.335 0.8024 0.5560 -0.7469 48268TIP3 H254868 2.431 6.889 3.296 0.0180 -2.4917 -1.1352 48269TIP3 OH254869 9.247 7.628 20.044 -0.2315 -0.0041 0.0141 48269TIP3 H154870 9.204 7.625 19.959 -0.7126 0.2440 0.2423 48269TIP3 H254871 9.248 7.721 20.067 0.1976 -0.0336 0.1346 48270TIP3 OH254872 8.210 4.740 1.928 0.0524 -0.3965 -0.0391 48270TIP3 H154873 8.223 4.828 1.963 0.2268 -1.0459 1.6255 48270TIP3 H254874 8.297 4.712 1.900 0.1477 -0.3337 0.1889 48271TIP3 OH254875 0.703 2.226 3.176 0.0848 -0.1778 -0.2216 48271TIP3 H154876 0.750 2.193 3.252 -0.4494 -1.0543 -0.2691 48271TIP3 H254877 0.771 2.271 3.124 1.0187 -1.8978 -0.5703 48272TIP3 OH254878 3.916 1.756 3.170 -0.6154 0.1855 -0.2280 48272TIP3 H154879 3.842 1.704 3.139 -1.3394 1.3444 -0.5278 48272TIP3 H254880 3.961 1.700 3.233 0.1746 -1.7849 -2.4048 48273TIP3 OH254881 1.696 11.377 21.090 0.3577 0.5219 0.1180 48273TIP3 H154882 1.614 11.345 21.054 0.4311 0.2168 0.2160 48273TIP3 H254883 1.762 11.354 21.024 0.5067 -0.1300 0.4836 48274TIP3 OH254884 11.153 10.281 19.445 0.1815 0.2474 0.2879 48274TIP3 H154885 11.099 10.280 19.366 -1.8475 -0.4588 1.6197 48274TIP3 H254886 11.215 10.208 19.431 0.4082 0.6451 -0.9693 48275TIP3 OH254887 11.203 5.774 1.073 -0.3954 -0.5441 -0.2618 48275TIP3 H154888 11.203 5.733 1.159 1.7993 0.4022 0.2637 48275TIP3 H254889 11.121 5.746 1.033 -1.4051 -1.1294 2.0557 48276TIP3 OH254890 0.536 3.895 19.760 -0.7361 0.1516 0.4893 48276TIP3 H154891 0.446 3.917 19.735 -0.9835 -0.1309 1.1009 48276TIP3 H254892 0.549 3.807 19.727 -0.3416 0.5595 -0.4555 48277TIP3 OH254893 10.147 1.725 22.244 -0.8174 0.0600 0.1525 48277TIP3 H154894 10.156 1.783 22.320 -2.5928 0.6134 -0.0020 48277TIP3 H254895 10.133 1.783 22.170 -0.5535 -0.5170 -0.3627 48278TIP3 OH254896 7.122 7.497 20.159 -0.3730 0.2521 -0.0943 48278TIP3 H154897 7.144 7.576 20.110 1.2186 0.1281 0.3880 48278TIP3 H254898 7.044 7.463 20.114 -0.6258 1.6587 -0.7788 48279TIP3 OH254899 4.023 9.461 21.768 0.3596 0.4291 -0.2864 48279TIP3 H154900 3.930 9.482 21.755 0.5021 0.6480 -0.9997 48279TIP3 H254901 4.025 9.365 21.771 -0.1614 0.4366 1.9727 48280TIP3 OH254902 2.350 0.934 21.660 0.2631 -0.6257 -0.1346 48280TIP3 H154903 2.406 0.856 21.662 1.6217 0.3326 0.5211 48280TIP3 H254904 2.410 1.008 21.671 -1.2757 0.3746 2.3361 48281TIP3 OH254905 7.730 6.345 2.079 0.6460 -0.1727 0.5823 48281TIP3 H154906 7.638 6.370 2.093 -0.4238 -0.8130 -3.7777 48281TIP3 H254907 7.773 6.427 2.053 -0.0408 -0.6158 -2.2770 48282TIP3 OH254908 3.810 1.420 20.427 0.1534 0.2439 0.2144 48282TIP3 H154909 3.756 1.466 20.363 0.1792 2.2810 1.5482 48282TIP3 H254910 3.797 1.469 20.508 2.4041 -0.4718 1.0757 48283TIP3 OH254911 6.399 7.486 0.301 -0.2998 0.4527 0.3487 48283TIP3 H154912 6.378 7.432 0.224 -0.8663 1.3374 -0.1299 48283TIP3 H254913 6.477 7.535 0.275 3.1043 -3.2830 2.3305 48284TIP3 OH254914 8.598 6.509 2.735 0.2613 -0.3443 0.5695 48284TIP3 H154915 8.573 6.526 2.826 -0.5279 -1.4541 0.5852 48284TIP3 H254916 8.547 6.432 2.711 1.2013 -0.6509 -0.5081 48285TIP3 OH254917 0.676 5.159 20.793 0.7179 0.3600 0.3489 48285TIP3 H154918 0.615 5.090 20.819 1.9631 -0.7492 0.4362 48285TIP3 H254919 0.620 5.236 20.780 -0.6479 -0.5112 0.7531 48286TIP3 OH254920 10.075 8.461 1.255 0.4628 -0.3059 -0.1115 48286TIP3 H154921 10.143 8.424 1.311 0.6948 0.3111 0.0288 48286TIP3 H254922 10.032 8.527 1.311 0.0002 -0.4239 -0.3218 48287TIP3 OH254923 8.083 8.157 3.738 0.0991 0.2786 -0.6651 48287TIP3 H154924 8.092 8.084 3.800 -1.8023 -0.4140 -1.1127 48287TIP3 H254925 8.170 8.196 3.733 0.9072 -1.2853 0.4306 48288TIP3 OH254926 5.816 0.124 0.166 0.0598 0.3007 -0.0039 48288TIP3 H154927 5.760 0.057 0.205 0.1514 -0.0259 -0.4235 48288TIP3 H254928 5.826 0.190 0.235 -0.9880 0.4603 0.0190 48289TIP3 OH254929 3.927 9.055 0.599 -0.2145 0.1473 -0.0796 48289TIP3 H154930 3.892 9.117 0.535 -0.2034 1.7604 1.3995 48289TIP3 H254931 3.953 9.109 0.674 -2.4920 -1.8249 2.3344 48290TIP3 OH254932 5.214 10.015 19.279 0.0018 -0.5076 -0.2239 48290TIP3 H154933 5.246 9.940 19.230 3.1812 -0.6022 1.7263 48290TIP3 H254934 5.137 9.982 19.325 0.4823 -2.1449 -0.5370 48291TIP3 OH254935 5.586 4.410 1.933 0.0267 0.5596 0.4389 48291TIP3 H154936 5.532 4.455 1.999 0.9272 1.1446 0.8055 48291TIP3 H254937 5.586 4.318 1.960 0.3615 0.7866 1.2624 48292TIP3 OH254938 11.285 11.002 22.419 -0.6936 -0.0087 0.2463 48292TIP3 H154939 11.340 10.924 22.414 0.6533 0.9097 0.1139 48292TIP3 H254940 11.300 11.048 22.336 -1.2950 0.5072 0.4104 48293TIP3 OH254941 1.211 7.267 1.082 0.2379 0.1990 0.5800 48293TIP3 H154942 1.234 7.174 1.075 -0.6746 0.0049 0.0894 48293TIP3 H254943 1.265 7.299 1.155 1.2965 -0.4715 0.1255 48294TIP3 OH254944 8.442 11.421 1.630 -0.2914 0.0275 -0.8309 48294TIP3 H154945 8.449 11.356 1.700 1.7576 0.4857 -0.5550 48294TIP3 H254946 8.419 11.502 1.675 -1.3443 -0.1728 -0.9936 48295TIP3 OH254947 11.420 7.166 1.391 -0.0295 0.1275 0.5304 48295TIP3 H154948 11.426 7.260 1.404 1.6300 0.1534 -0.1250 48295TIP3 H254949 11.434 7.153 1.297 -1.8233 -0.6883 0.3355 48296TIP3 OH254950 6.291 2.978 21.536 -0.2299 0.4400 0.3171 48296TIP3 H154951 6.338 3.057 21.509 -0.6353 0.2003 -1.1787 48296TIP3 H254952 6.203 2.990 21.500 -0.5861 -0.2527 0.9383 48297TIP3 OH254953 0.573 0.255 22.308 0.1209 0.7582 -0.2450 48297TIP3 H154954 0.659 0.266 22.268 -0.5348 -1.9924 -2.7900 48297TIP3 H254955 0.591 0.213 22.392 1.3271 1.3214 -0.2064 48298TIP3 OH254956 7.716 7.944 1.683 -0.3331 -0.0437 -0.1354 48298TIP3 H154957 7.625 7.948 1.713 -0.0178 2.9635 0.7948 48298TIP3 H254958 7.716 7.999 1.604 0.6684 -0.1564 -0.2196 48299TIP3 OH254959 9.195 4.109 0.171 -0.5795 0.2373 0.2232 48299TIP3 H154960 9.219 4.127 0.262 1.3113 -0.5620 -0.0557 48299TIP3 H254961 9.168 4.193 0.135 2.2759 1.4182 0.5417 48300TIP3 OH254962 5.635 2.195 0.510 -0.4247 -0.5671 -0.2047 48300TIP3 H154963 5.645 2.172 0.418 0.7915 1.0829 -0.5451 48300TIP3 H254964 5.703 2.146 0.556 -0.7838 -1.0956 -0.2312 48301TIP3 OH254965 2.116 8.864 19.735 -0.3817 -0.3488 0.2856 48301TIP3 H154966 2.066 8.909 19.803 1.4455 0.4239 1.1906 48301TIP3 H254967 2.142 8.781 19.775 0.8999 0.2096 0.6704 48302TIP3 OH254968 4.948 6.291 20.724 -0.3763 -0.2326 -0.2322 48302TIP3 H154969 4.979 6.369 20.679 1.2069 -1.1332 -0.7922 48302TIP3 H254970 4.949 6.315 20.817 0.6640 0.2589 -0.3485 48303TIP3 OH254971 5.835 8.630 10.938 0.1044 0.6456 -0.0339 48303TIP3 H154972 5.842 8.690 11.012 -0.6997 0.2137 0.4159 48303TIP3 H254973 5.808 8.547 10.978 0.5902 0.1509 -0.7098 48304TIP3 OH254974 1.523 0.626 2.138 -0.5972 -0.3243 -0.5319 48304TIP3 H154975 1.614 0.606 2.114 -0.8746 -3.0452 0.3178 48304TIP3 H254976 1.485 0.661 2.058 0.2412 -2.8799 -2.1945 48305TIP3 OH254977 2.835 7.646 21.005 0.1552 0.5143 -0.3611 48305TIP3 H154978 2.799 7.560 21.026 0.9157 0.3917 0.5162 48305TIP3 H254979 2.785 7.707 21.060 0.6927 0.4364 0.2317 48306TIP3 OH254980 7.320 0.619 21.575 -0.1429 0.2381 0.1859 48306TIP3 H154981 7.391 0.555 21.569 -1.0433 -0.6751 -1.0918 48306TIP3 H254982 7.360 0.701 21.546 1.1780 0.4548 2.3701 48307TIP3 OH254983 11.399 7.054 0.813 0.2058 0.1579 -0.6177 48307TIP3 H154984 11.447 7.116 0.868 1.4430 -0.4142 -1.0378 48307TIP3 H254985 11.312 7.049 0.854 0.4019 1.3923 0.0060 48308TIP3 OH254986 7.172 10.272 19.557 0.0628 0.2586 0.2760 48308TIP3 H154987 7.215 10.298 19.475 -0.6487 -0.2345 -0.2677 48308TIP3 H254988 7.242 10.274 19.622 1.2330 -1.7022 -0.8096 48309TIP3 OH254989 1.809 7.015 12.204 -0.4390 -0.2051 0.1519 48309TIP3 H154990 1.727 6.995 12.250 0.1458 -0.0388 1.2997 48309TIP3 H254991 1.866 7.051 12.272 1.1684 -1.8746 -0.2550 48310TIP3 OH254992 8.518 0.492 21.720 -0.4208 0.1725 0.4700 48310TIP3 H154993 8.527 0.447 21.804 -2.7885 -0.3843 0.4783 48310TIP3 H254994 8.585 0.561 21.722 0.8038 -1.0027 2.0012 48311TIP3 OH254995 8.135 9.785 20.189 0.3861 0.0674 -0.0406 48311TIP3 H154996 8.042 9.776 20.208 0.3454 -0.5477 -0.4776 48311TIP3 H254997 8.156 9.876 20.208 -0.2020 0.0869 0.5035 48312TIP3 OH254998 7.686 4.072 0.858 0.0452 0.5198 0.7234 48312TIP3 H154999 7.723 3.992 0.821 0.0339 -0.0003 1.8091 48312TIP3 H255000 7.621 4.100 0.793 0.8772 0.3174 -0.2256 48313TIP3 OH255001 1.191 6.502 3.370 -0.7924 -0.1559 0.2486 48313TIP3 H155002 1.170 6.595 3.371 -0.9386 -0.1883 0.7803 48313TIP3 H255003 1.217 6.483 3.460 1.4317 -0.1386 -0.3421 48314TIP3 OH255004 8.176 7.913 19.540 -0.3116 0.4293 0.1144 48314TIP3 H155005 8.159 7.838 19.597 0.7718 -1.0871 -1.4694 48314TIP3 H255006 8.201 7.983 19.600 -1.5984 -0.3583 1.6562 48315TIP3 OH255007 1.003 5.889 21.019 -0.1996 0.4132 -0.2518 48315TIP3 H155008 0.935 5.953 21.000 -0.7961 -0.5258 -1.3688 48315TIP3 H255009 1.025 5.904 21.111 -2.5379 0.1543 0.4073 48316TIP3 OH255010 3.957 9.881 19.868 0.0053 -0.2230 0.3601 48316TIP3 H155011 3.919 9.794 19.858 0.3524 -0.5023 1.3401 48316TIP3 H255012 4.025 9.870 19.934 1.5917 0.3240 -1.1149 48317TIP3 OH255013 2.076 4.431 19.459 0.2629 -0.2044 -0.3081 48317TIP3 H155014 1.996 4.452 19.508 0.3584 -1.3933 0.4034 48317TIP3 H255015 2.102 4.514 19.420 -2.0121 -0.0315 -1.6234 48318TIP3 OH255016 9.240 0.591 19.724 0.1733 -0.2756 -0.7988 48318TIP3 H155017 9.257 0.652 19.796 -5.5721 1.5686 -0.4530 48318TIP3 H255018 9.251 0.644 19.645 -3.2424 1.0723 -0.5578 48319TIP3 OH255019 2.714 4.816 9.021 0.6711 -0.1460 -0.3728 48319TIP3 H155020 2.661 4.896 9.025 2.6942 1.2660 0.1900 48319TIP3 H255021 2.652 4.745 9.035 -1.0731 1.3763 0.0686 48320TIP3 OH255022 10.885 5.371 2.374 0.5875 0.3396 -0.0455 48320TIP3 H155023 10.838 5.438 2.325 -1.4804 0.3105 1.7732 48320TIP3 H255024 10.819 5.330 2.429 2.0545 -2.2959 -0.0782 48321TIP3 OH255025 7.054 7.576 1.027 -0.2654 -0.6795 0.5690 48321TIP3 H155026 6.973 7.626 1.036 -0.5293 -0.9934 -0.0034 48321TIP3 H255027 7.121 7.642 1.011 -0.8015 -0.5496 -1.4574 48322TIP3 OH255028 6.723 7.164 2.127 -0.2778 0.3064 -0.3559 48322TIP3 H155029 6.809 7.122 2.126 -1.7015 -2.8494 -1.6755 48322TIP3 H255030 6.710 7.195 2.037 -0.9892 -0.3153 -0.4747 48323TIP3 OH255031 8.528 9.595 21.137 0.3854 0.4963 0.4940 48323TIP3 H155032 8.488 9.602 21.050 0.1551 1.0031 0.6358 48323TIP3 H255033 8.606 9.650 21.131 1.5349 -1.1158 -0.0323 48324TIP3 OH255034 5.315 2.146 21.604 -0.0196 0.0186 -0.2450 48324TIP3 H155035 5.274 2.226 21.571 2.3166 0.5643 -2.0839 48324TIP3 H255036 5.243 2.083 21.612 -1.4085 1.2622 -2.1767 48325TIP3 OH255037 10.654 4.285 18.642 0.1566 -0.1613 0.3124 48325TIP3 H155038 10.697 4.370 18.638 -0.0005 0.0138 1.6188 48325TIP3 H255039 10.579 4.299 18.700 0.4211 -1.2987 0.9752 48326TIP3 OH255040 7.797 8.852 22.493 0.3813 -0.4590 -0.5459 48326TIP3 H155041 7.721 8.884 22.444 -0.5799 0.3517 1.3592 48326TIP3 H255042 7.852 8.930 22.506 0.6425 -0.6684 -0.3784 48327TIP3 OH255043 10.383 5.829 2.319 -0.1824 0.3649 0.3208 48327TIP3 H155044 10.365 5.795 2.231 -0.0600 1.0766 0.0140 48327TIP3 H255045 10.478 5.839 2.321 -0.3495 2.4206 -0.2611 48328TIP3 OH255046 0.566 1.312 0.121 -0.1509 0.1303 0.2261 48328TIP3 H155047 0.582 1.227 0.079 -0.2699 0.5893 -0.7993 48328TIP3 H255048 0.582 1.297 0.214 -0.1065 -0.9958 0.0508 48329TIP3 OH255049 3.559 4.490 1.061 0.2645 -0.6158 1.1890 48329TIP3 H155050 3.626 4.504 1.127 1.3205 -4.0798 1.0589 48329TIP3 H255051 3.605 4.493 0.977 -0.9722 3.2148 0.4414 48330TIP3 OH255052 5.909 2.831 1.836 -0.4033 -0.0350 -0.4794 48330TIP3 H155053 5.908 2.735 1.843 -0.0075 0.0288 0.4817 48330TIP3 H255054 5.922 2.862 1.925 -0.7300 0.9295 -0.7559 48331TIP3 OH255055 3.959 6.818 20.760 -0.6090 -0.0151 0.2216 48331TIP3 H155056 3.915 6.792 20.679 -1.1287 0.1298 0.4548 48331TIP3 H255057 3.916 6.899 20.786 0.0976 0.3699 0.2201 48332TIP3 OH255058 4.752 1.507 19.769 -0.8316 -0.0947 -0.4818 48332TIP3 H155059 4.764 1.539 19.858 -0.3410 -1.0506 -0.1950 48332TIP3 H255060 4.678 1.446 19.775 0.3808 -1.6249 -0.3200 48333TIP3 OH255061 1.216 9.121 22.071 -0.2049 -0.0652 0.2147 48333TIP3 H155062 1.255 9.203 22.038 -1.6826 -0.4110 -2.6926 48333TIP3 H255063 1.290 9.074 22.110 1.4049 1.1992 -1.1232 48334TIP3 OH255064 7.153 8.666 3.439 -0.0110 -0.2860 0.3961 48334TIP3 H155065 7.223 8.726 3.465 -0.2016 0.8012 -1.4178 48334TIP3 H255066 7.197 8.594 3.396 0.0664 -0.2172 0.3609 48335TIP3 OH255067 2.738 7.498 2.744 -0.5293 -0.3595 0.2951 48335TIP3 H155068 2.801 7.425 2.741 0.9231 0.8425 0.6443 48335TIP3 H255069 2.788 7.572 2.776 -1.7724 1.0249 -0.7987 48336TIP3 OH255070 7.663 9.588 19.377 0.4966 0.0165 0.3797 48336TIP3 H155071 7.706 9.509 19.407 0.0853 0.1143 1.2456 48336TIP3 H255072 7.646 9.639 19.456 0.6832 0.9338 -0.1545 48337TIP3 OH255073 4.186 9.869 22.050 -0.2447 -0.4844 -0.8260 48337TIP3 H155074 4.173 9.774 22.051 1.1307 -0.7182 -1.8285 48337TIP3 H255075 4.238 9.886 22.129 0.7713 -0.8044 -1.4011 48338TIP3 OH255076 1.234 9.812 18.697 0.5750 0.4702 -0.5664 48338TIP3 H155077 1.145 9.778 18.707 1.0042 -0.6877 -0.5603 48338TIP3 H255078 1.235 9.853 18.611 -0.2031 1.2716 -0.2076 48339TIP3 OH255079 1.357 7.676 19.678 0.0531 -0.8855 0.2002 48339TIP3 H155080 1.327 7.625 19.602 -1.0586 -0.4143 0.3111 48339TIP3 H255081 1.394 7.756 19.641 -1.7361 -0.0252 0.1861 48340TIP3 OH255082 7.460 6.313 22.124 -0.0425 -0.3424 0.0008 48340TIP3 H155083 7.449 6.220 22.102 -1.9442 -0.8739 2.7204 48340TIP3 H255084 7.371 6.345 22.138 0.7343 0.8162 2.8796 48341TIP3 OH255085 6.217 5.213 19.956 -0.3831 0.4364 0.0672 48341TIP3 H155086 6.242 5.291 19.906 -0.9658 0.3962 -0.2943 48341TIP3 H255087 6.223 5.141 19.893 0.6615 0.1031 0.5352 48342TIP3 OH255088 6.874 10.026 18.712 -0.0385 -0.3194 0.7043 48342TIP3 H155089 6.949 9.977 18.679 0.2641 -0.8636 2.1015 48342TIP3 H255090 6.835 10.068 18.635 0.6686 -1.4417 -0.2841 48343TIP3 OH255091 8.021 4.152 21.775 0.1931 -0.3220 -0.0732 48343TIP3 H155092 8.114 4.172 21.775 0.9705 -3.3804 0.6475 48343TIP3 H255093 7.996 4.149 21.683 0.5714 1.2543 -0.2531 48344TIP3 OH255094 8.100 4.913 20.539 0.1914 0.3040 -0.2926 48344TIP3 H155095 8.179 4.862 20.552 0.5989 0.1905 -2.7557 48344TIP3 H255096 8.112 4.990 20.596 0.4040 -1.3306 2.0278 48345TIP3 OH255097 5.918 10.155 19.079 -0.3151 0.1078 -0.3141 48345TIP3 H155098 5.910 10.064 19.105 -1.3373 0.0886 -0.6609 48345TIP3 H255099 5.828 10.186 19.069 -0.0225 1.4651 0.8496 48346TIP3 OH255100 4.680 10.033 20.610 -0.8244 -0.3881 0.3676 48346TIP3 H155101 4.680 9.937 20.613 0.1326 -0.4079 -0.0710 48346TIP3 H255102 4.589 10.056 20.590 -0.5739 -1.3147 -2.2370 48347TIP3 OH255103 4.985 0.365 19.339 -0.0886 -0.9491 0.0347 48347TIP3 H155104 5.000 0.303 19.410 -0.4320 0.3164 1.2551 48347TIP3 H255105 5.034 0.329 19.265 1.8285 -1.3472 1.4200 48348TIP3 OH255106 8.820 10.485 2.042 -0.3163 -0.6783 0.0383 48348TIP3 H155107 8.789 10.508 1.954 0.2880 0.1891 0.0412 48348TIP3 H255108 8.915 10.491 2.036 -0.3029 1.9459 1.3731 48349TIP3 OH255109 5.664 8.702 20.333 -0.1687 -0.0348 0.9626 48349TIP3 H155110 5.638 8.757 20.259 -1.0871 -0.9582 0.5751 48349TIP3 H255111 5.619 8.739 20.409 0.2696 0.5262 0.9598 48350TIP3 OH255112 0.180 11.073 0.085 0.5703 -0.5879 -0.1976 48350TIP3 H155113 0.155 11.126 0.010 1.6920 0.5812 0.2125 48350TIP3 H255114 0.199 10.987 0.049 1.7140 0.1232 -1.3683 48351TIP3 OH255115 5.565 2.457 0.590 -0.6274 -0.6270 0.4425 48351TIP3 H155116 5.552 2.473 0.683 -0.7010 0.1231 0.3057 48351TIP3 H255117 5.597 2.367 0.585 -1.6387 -1.0467 1.1179 48352TIP3 OH255118 5.838 8.626 19.994 -0.0903 -0.4220 -0.4483 48352TIP3 H155119 5.901 8.554 19.984 -0.6050 -0.7197 -1.7174 48352TIP3 H255120 5.886 8.704 19.968 0.6493 -0.1724 1.4786 48353TIP3 OH255121 1.204 9.888 3.181 0.1559 0.2841 -0.1625 48353TIP3 H155122 1.216 9.811 3.237 -0.5731 1.4019 1.6267 48353TIP3 H255123 1.235 9.860 3.095 0.2095 -1.8946 0.4980 48354TIP3 OH255124 1.437 10.479 2.203 -0.2792 -0.3993 0.0393 48354TIP3 H155125 1.371 10.541 2.171 2.1772 2.0646 -0.6701 48354TIP3 H255126 1.429 10.484 2.298 0.1078 1.3935 0.0151 48355TIP3 OH255127 3.159 5.182 21.175 0.3683 -0.2403 -0.0773 48355TIP3 H155128 3.228 5.173 21.109 -0.2478 -0.2826 -0.7433 48355TIP3 H255129 3.171 5.107 21.233 1.1626 0.0117 0.0883 48356TIP3 OH255130 9.873 10.159 2.671 0.0837 -0.4354 -0.2001 48356TIP3 H155131 9.871 10.086 2.732 1.9494 1.2334 2.0574 48356TIP3 H255132 9.797 10.213 2.697 1.2510 0.6140 1.2498 48357TIP3 OH255133 9.617 9.233 22.118 -0.3038 -0.0667 0.2053 48357TIP3 H155134 9.579 9.228 22.205 0.4300 -0.4911 0.5052 48357TIP3 H255135 9.703 9.274 22.130 0.1489 -0.8627 -0.1948 48358TIP3 OH255136 9.714 10.243 2.054 -0.2675 -0.4615 -0.6510 48358TIP3 H155137 9.634 10.284 2.022 -0.7013 0.4643 1.4910 48358TIP3 H255138 9.685 10.179 2.119 0.7406 0.6828 0.9877 48359TIP3 OH255139 4.247 10.372 2.823 0.7468 0.5759 -0.0165 48359TIP3 H155140 4.163 10.402 2.858 0.5224 0.8125 -0.7312 48359TIP3 H255141 4.309 10.442 2.846 0.3585 1.3117 -1.1050 48360TIP3 OH255142 6.439 11.005 20.899 0.3068 -0.3704 -0.0568 48360TIP3 H155143 6.505 11.043 20.957 0.3714 -2.1746 1.1496 48360TIP3 H255144 6.361 11.059 20.912 1.1221 0.9319 -0.4258 48361TIP3 OH255145 4.961 3.079 19.774 -0.3056 0.2595 -0.4338 48361TIP3 H155146 4.982 3.064 19.681 -0.6115 0.6650 -0.5721 48361TIP3 H255147 4.895 3.148 19.772 0.2824 0.8498 0.1298 48362TIP3 OH255148 3.327 11.307 0.001 0.1280 0.2457 0.0655 48362TIP3 H155149 3.292 11.239 0.059 -1.0897 0.0130 -0.8885 48362TIP3 H255150 3.399 11.346 0.050 -0.4417 -0.3799 1.4573 48363TIP3 OH255151 11.185 1.747 20.513 -0.0424 -0.2342 -0.2170 48363TIP3 H155152 11.233 1.677 20.471 0.4156 -0.2863 0.3763 48363TIP3 H255153 11.247 1.784 20.576 -0.6479 -0.0439 0.2780 48364TIP3 OH255154 6.364 11.254 1.195 0.0987 -0.0915 0.2311 48364TIP3 H155155 6.429 11.187 1.177 -0.5566 -0.0436 -2.7388 48364TIP3 H255156 6.285 11.204 1.217 -0.2352 -0.3545 -1.4187 48365TIP3 OH255157 2.833 10.145 1.575 0.4417 0.3349 -0.0150 48365TIP3 H155158 2.889 10.071 1.599 -1.6619 -1.3588 -0.0446 48365TIP3 H255159 2.821 10.193 1.657 2.5531 1.2510 -0.1720 48366TIP3 OH255160 7.177 6.081 21.437 -0.1443 -0.1892 -0.1600 48366TIP3 H155161 7.252 6.139 21.449 -0.3548 0.0581 -0.0295 48366TIP3 H255162 7.215 5.993 21.433 0.0164 -0.2496 1.7269 48367TIP3 OH255163 7.896 4.073 1.329 -0.3154 0.4798 -0.1661 48367TIP3 H155164 7.807 4.077 1.365 -0.2237 0.6963 0.0397 48367TIP3 H255165 7.910 3.981 1.310 -0.3501 0.3578 0.3897 48368TIP3 OH255166 6.103 5.968 4.086 -0.2285 0.0194 -0.1672 48368TIP3 H155167 6.011 5.970 4.060 -0.0068 1.7118 -0.9755 48368TIP3 H255168 6.105 6.018 4.168 -0.1834 -1.0198 0.4822 48369TIP3 OH255169 0.872 9.461 20.507 -0.1886 -0.2668 0.0104 48369TIP3 H155170 0.890 9.490 20.596 3.3903 0.6409 -0.8645 48369TIP3 H255171 0.779 9.439 20.507 0.0367 -2.1846 4.4576 48370TIP3 OH255172 10.834 0.368 1.109 -0.1841 -0.5993 1.0594 48370TIP3 H155173 10.790 0.443 1.149 1.4449 0.9377 0.0762 48370TIP3 H255174 10.908 0.405 1.062 0.3615 -2.7802 0.0627 48371TIP3 OH255175 11.497 9.236 21.440 -0.2080 0.3258 0.4163 48371TIP3 H155176 11.542 9.315 21.470 -2.7423 1.6599 0.9711 48371TIP3 H255177 11.454 9.262 21.359 -0.7523 -0.6036 0.3921 48372TIP3 OH255178 1.243 6.284 0.482 -0.4356 0.0149 -0.7408 48372TIP3 H155179 1.273 6.249 0.398 0.9573 -1.2773 0.2381 48372TIP3 H255180 1.296 6.363 0.495 4.1602 -3.0148 1.6681 48373TIP3 OH255181 4.466 6.799 20.158 0.4133 0.6431 -0.6322 48373TIP3 H155182 4.422 6.879 20.188 1.3703 0.5378 1.1634 48373TIP3 H255183 4.534 6.831 20.098 -1.9485 0.8087 -3.4585 48374TIP3 OH255184 9.785 3.523 1.039 -0.1921 -0.1989 -0.1847 48374TIP3 H155185 9.726 3.460 1.079 0.3566 -0.3328 0.4312 48374TIP3 H255186 9.806 3.485 0.954 -2.7732 0.9411 -1.4308 48375TIP3 OH255187 4.560 7.549 0.812 0.3443 0.2707 -0.3883 48375TIP3 H155188 4.515 7.551 0.728 0.4778 1.9205 -0.4420 48375TIP3 H255189 4.648 7.516 0.791 0.9855 2.3775 -1.2462 48376TIP3 OH255190 9.659 6.618 20.369 0.3953 0.5735 -0.3167 48376TIP3 H155191 9.679 6.672 20.293 -1.2098 1.6481 -0.0183 48376TIP3 H255192 9.598 6.670 20.420 0.7463 -0.5037 1.2721 48377TIP3 OH255193 11.529 0.342 19.906 0.2951 -0.0434 0.1022 48377TIP3 H155194 11.439 0.347 19.874 0.7055 1.1177 -0.9669 48377TIP3 H255195 11.565 0.430 19.891 1.6743 -0.5470 0.2866 48378TIP3 OH255196 10.089 11.410 20.604 0.1228 -0.0288 -0.4145 48378TIP3 H155197 10.166 11.435 20.655 0.6609 -0.2895 -1.0978 48378TIP3 H255198 10.087 11.315 20.607 1.3424 -0.1823 -2.5611 48379TIP3 OH255199 8.709 1.203 21.800 -0.1078 0.2706 0.4111 48379TIP3 H155200 8.715 1.282 21.747 -0.3293 0.3534 0.5033 48379TIP3 H255201 8.625 1.213 21.847 -0.1642 -0.0458 0.3782 48380TIP3 OH255202 0.624 8.449 20.330 -0.4958 -0.0588 0.2703 48380TIP3 H155203 0.667 8.363 20.329 0.4724 0.3906 1.5300 48380TIP3 H255204 0.691 8.510 20.299 -0.9637 0.3438 0.0376 48381TIP3 OH255205 6.187 1.110 22.470 -0.4434 0.1100 0.6213 48381TIP3 H155206 6.223 1.049 22.406 -0.1132 -0.7618 1.6159 48381TIP3 H255207 6.259 1.127 22.531 -1.6424 -1.7088 2.6694 48382TIP3 OH255208 6.798 8.442 2.018 0.2630 -0.1051 0.4615 48382TIP3 H155209 6.856 8.439 2.095 -0.1465 -0.2921 0.7604 48382TIP3 H255210 6.776 8.351 2.000 0.4798 -0.0742 0.0256 48383TIP3 OH255211 5.879 2.728 20.027 0.1054 -0.3661 0.3467 48383TIP3 H155212 5.914 2.816 20.009 -0.1025 -0.2611 0.4468 48383TIP3 H255213 5.847 2.698 19.942 0.6011 -0.5381 0.2178 48384TIP3 OH255214 2.512 9.432 20.574 -0.0325 -0.2376 0.6103 48384TIP3 H155215 2.418 9.429 20.590 0.1197 -1.2958 1.4220 48384TIP3 H255216 2.527 9.518 20.534 -1.2212 0.2581 1.1814 48385TIP3 OH255217 10.296 5.862 1.746 -0.1793 -0.1114 -0.3201 48385TIP3 H155218 10.371 5.833 1.798 -0.0356 -0.3445 -0.6566 48385TIP3 H255219 10.321 5.950 1.716 -0.2159 -0.0220 -0.0926 48386TIP3 OH255220 0.678 3.562 21.167 0.2025 0.5001 -0.4206 48386TIP3 H155221 0.656 3.598 21.253 -2.4120 -0.8095 -0.4377 48386TIP3 H255222 0.667 3.635 21.107 1.5509 1.3003 0.2628 48387TIP3 OH255223 5.336 1.908 1.942 -0.1585 0.2854 0.3872 48387TIP3 H155224 5.316 1.901 1.849 1.6081 1.4277 -0.1145 48387TIP3 H255225 5.343 2.002 1.958 -1.9045 0.1887 2.0383 48388TIP3 OH255226 10.280 10.819 22.244 0.0051 -0.0883 -0.1416 48388TIP3 H155227 10.356 10.825 22.187 -0.6962 -1.5748 -1.3170 48388TIP3 H255228 10.211 10.780 22.189 -1.3319 0.3636 1.1332 48389TIP3 OH255229 10.542 9.277 21.526 -0.3747 -0.0662 -0.5201 48389TIP3 H155230 10.594 9.327 21.588 -0.6747 -0.1265 -0.2138 48389TIP3 H255231 10.498 9.342 21.471 -2.0093 0.0895 0.8886 48390TIP3 OH255232 4.689 6.431 20.518 0.0681 -0.3439 -0.4969 48390TIP3 H155233 4.602 6.423 20.478 -0.1597 2.6992 -0.8433 48390TIP3 H255234 4.673 6.429 20.612 -0.2132 -0.8064 -0.5494 48391TIP3 OH255235 4.967 11.072 2.296 0.3289 0.5162 -0.1658 48391TIP3 H155236 5.063 11.077 2.295 0.3836 0.0746 -2.1128 48391TIP3 H255237 4.948 10.995 2.351 1.1008 0.4529 0.0284 48392TIP3 OH255238 0.961 3.518 22.497 -0.0212 -0.5671 -0.5557 48392TIP3 H155239 0.961 3.607 22.463 -1.1579 0.3714 1.6895 48392TIP3 H255240 0.879 3.480 22.465 -1.0623 0.2933 0.9711 48393TIP3 OH255241 0.354 6.252 1.108 -0.6010 0.5251 0.0295 48393TIP3 H155242 0.295 6.233 1.181 -1.5409 -0.8098 -1.0279 48393TIP3 H255243 0.426 6.191 1.119 -0.0993 1.1957 0.5343 48394TIP3 OH255244 0.847 4.390 0.227 -0.1861 -0.1306 0.0892 48394TIP3 H155245 0.786 4.385 0.301 0.7767 0.2888 0.9406 48394TIP3 H255246 0.824 4.471 0.182 -0.8975 -0.4796 -0.1886 48395TIP3 OH255247 10.989 8.314 21.606 -0.0884 0.7668 -0.5760 48395TIP3 H155248 10.990 8.326 21.511 0.1784 -0.4760 -0.7543 48395TIP3 H255249 10.917 8.252 21.621 0.1160 0.6587 -0.0145 48396TIP3 OH255250 10.006 6.285 20.737 -0.5422 -0.6974 0.1609 48396TIP3 H155251 10.083 6.250 20.692 -0.9032 -0.7104 -0.4667 48396TIP3 H255252 10.024 6.272 20.830 -0.0759 -1.3087 -0.0097 48397TIP3 OH255253 10.622 5.642 1.181 -0.0825 0.2106 0.5029 48397TIP3 H155254 10.648 5.731 1.202 -0.0928 0.1564 0.7464 48397TIP3 H255255 10.691 5.609 1.123 -0.1899 0.4478 0.2421 48398TIP3 OH255256 6.829 8.708 22.462 0.1704 0.3469 -0.2491 48398TIP3 H155257 6.744 8.739 22.492 0.7200 0.1751 1.5988 48398TIP3 H255258 6.875 8.787 22.434 -0.4294 0.4806 -0.8997 48399TIP3 OH255259 1.853 6.923 21.875 -0.1582 -0.0711 -0.1736 48399TIP3 H155260 1.809 6.839 21.887 0.8069 -0.4918 0.5425 48399TIP3 H255261 1.835 6.971 21.956 0.5466 -0.1905 0.0628 48400TIP3 OH255262 8.953 6.581 1.627 -0.2205 0.1773 0.0195 48400TIP3 H155263 9.023 6.542 1.679 0.9019 0.5221 -1.1693 48400TIP3 H255264 8.932 6.514 1.562 -2.2121 -0.5944 1.3744 48401TIP3 OH255265 11.546 11.318 2.572 -0.3194 -0.9588 0.4217 48401TIP3 H155266 11.565 11.303 2.480 0.2879 1.2367 0.1253 48401TIP3 H255267 11.454 11.345 2.574 0.3712 1.7341 0.0040 48402TIP3 OH255268 8.476 9.318 2.947 0.2845 -0.1630 -0.3610 48402TIP3 H155269 8.408 9.252 2.935 0.1912 -0.7560 2.7014 48402TIP3 H255270 8.546 9.273 2.993 -0.1369 1.9617 2.6587 48403TIP3 OH255271 0.661 7.229 21.552 -0.3449 0.2075 0.3926 48403TIP3 H155272 0.703 7.284 21.618 -0.4152 -0.4922 1.0431 48403TIP3 H255273 0.594 7.181 21.601 -0.9331 0.2585 -0.3493 48404TIP3 OH255274 0.274 5.726 19.845 0.4889 0.2948 0.4116 48404TIP3 H155275 0.316 5.680 19.917 -0.5362 -0.0960 0.7774 48404TIP3 H255276 0.276 5.665 19.772 2.7425 1.1756 -0.3515 48405TIP3 OH255277 8.228 4.800 0.757 -0.1930 0.3571 0.2015 48405TIP3 H155278 8.270 4.879 0.791 1.0217 -0.0539 -0.2577 48405TIP3 H255279 8.284 4.773 0.684 -0.6323 -0.8652 0.2909 48406TIP3 OH255280 6.673 3.893 20.028 -0.2950 0.1644 0.2653 48406TIP3 H155281 6.589 3.857 20.000 -0.0113 0.4223 -0.9963 48406TIP3 H255282 6.693 3.848 20.110 -1.4416 -0.2258 0.3448 48407TIP3 OH255283 5.202 9.935 1.048 -0.6529 0.7009 -0.0198 48407TIP3 H155284 5.276 9.950 1.107 -1.5898 1.6335 0.9791 48407TIP3 H255285 5.219 9.991 0.973 -0.0350 0.4203 -0.0947 48408TIP3 OH255286 10.869 3.540 1.849 -0.1809 -0.2527 -0.1020 48408TIP3 H155287 10.937 3.473 1.854 2.2654 2.1068 0.9491 48408TIP3 H255288 10.788 3.491 1.832 1.2306 -3.5342 1.5765 48409TIP3 OH255289 10.037 5.537 20.120 0.1335 -0.0985 0.0746 48409TIP3 H155290 9.967 5.472 20.115 -1.6737 1.6195 1.2275 48409TIP3 H255291 10.087 5.525 20.040 -0.8239 -2.0921 -0.2986 48410TIP3 OH255292 6.276 6.477 21.232 0.0757 -0.1609 0.0591 48410TIP3 H155293 6.217 6.429 21.173 0.0308 -0.2109 0.1429 48410TIP3 H255294 6.288 6.562 21.191 -0.3626 -0.0139 0.2348 48411TIP3 OH255295 2.652 6.312 3.301 0.7677 -0.0768 0.1866 48411TIP3 H155296 2.636 6.296 3.208 1.9832 -0.7302 0.0549 48411TIP3 H255297 2.655 6.224 3.340 0.6191 0.1740 0.7780 48412TIP3 OH255298 6.748 10.732 19.475 0.6286 -0.1076 0.2555 48412TIP3 H155299 6.832 10.767 19.447 0.4701 -0.0984 -0.2148 48412TIP3 H255300 6.770 10.655 19.527 0.8921 -0.7597 -0.7919 48413TIP3 OH255301 3.297 0.099 18.365 -1.0165 0.2570 -0.2754 48413TIP3 H155302 3.287 0.161 18.438 0.6436 -1.5789 1.6814 48413TIP3 H255303 3.392 0.092 18.353 -1.2565 0.9423 -3.1037 48414TIP3 OH255304 6.331 11.071 19.249 0.4327 0.2189 -0.2942 48414TIP3 H155305 6.359 11.132 19.317 -3.3198 0.8504 0.9178 48414TIP3 H255306 6.331 10.986 19.292 1.4761 0.0162 -0.6601 48415TIP3 OH255307 10.969 4.708 19.369 -0.3531 0.2876 0.2721 48415TIP3 H155308 10.931 4.712 19.457 -0.2430 -0.2115 0.3434 48415TIP3 H255309 10.913 4.766 19.317 0.0070 1.1400 0.8208 48416TIP3 OH255310 3.514 5.072 2.186 -0.4311 -0.0404 0.2458 48416TIP3 H155311 3.446 5.007 2.203 -0.0031 -0.3547 0.7770 48416TIP3 H255312 3.553 5.089 2.271 0.1531 0.1422 -0.0530 48417TIP3 OH255313 5.620 0.129 21.801 -0.2320 -0.4479 -0.2528 48417TIP3 H155314 5.581 0.198 21.854 2.6189 1.4804 -0.3968 48417TIP3 H255315 5.555 0.059 21.799 -2.0623 1.0339 2.3897 48418TIP3 OH255316 8.902 0.986 22.136 0.1713 0.3760 0.5473 48418TIP3 H155317 8.950 0.904 22.149 -0.1765 0.1547 0.4486 48418TIP3 H255318 8.902 0.999 22.041 0.5280 0.6735 0.5865 48419TIP3 OH255319 7.931 6.976 1.831 0.0920 -0.0532 -0.2658 48419TIP3 H155320 7.892 6.934 1.908 -0.8969 0.9231 -0.2024 48419TIP3 H255321 7.942 6.904 1.768 -1.1456 -0.4976 -0.0055 48420TIP3 OH255322 8.420 2.636 2.590 0.0912 -0.4837 -0.1328 48420TIP3 H155323 8.461 2.718 2.619 1.1799 -1.5649 1.5692 48420TIP3 H255324 8.386 2.597 2.671 -2.4236 -0.6876 -1.2082 48421TIP3 OH255325 3.334 10.499 20.621 -0.1521 0.3059 0.4360 48421TIP3 H155326 3.356 10.570 20.561 -1.6554 -0.8817 -1.6754 48421TIP3 H255327 3.238 10.497 20.621 -0.1488 -1.4327 0.7580 48422TIP3 OH255328 3.983 10.972 20.636 0.2191 -0.6365 -0.1156 48422TIP3 H155329 3.944 10.959 20.722 1.2460 -1.8196 0.2085 48422TIP3 H255330 4.076 10.988 20.654 0.1937 0.5927 -0.9375 48423TIP3 OH255331 7.473 2.785 20.795 0.2543 0.3183 -0.1553 48423TIP3 H155332 7.526 2.863 20.778 0.2532 0.3269 -0.1210 48423TIP3 H255333 7.383 2.814 20.783 0.2239 0.4609 0.3786 48424TIP3 OH255334 6.839 1.618 0.346 -0.4215 0.4446 -1.0289 48424TIP3 H155335 6.791 1.544 0.309 2.0380 -0.3881 -2.7850 48424TIP3 H255336 6.928 1.586 0.358 0.1909 2.4597 0.3884 48425TIP3 OH255337 0.103 8.024 20.146 -0.4364 0.2610 -0.9774 48425TIP3 H155338 0.016 8.060 20.126 -1.3799 -0.4504 1.5122 48425TIP3 H255339 0.095 7.931 20.125 -0.5727 0.0311 0.0532 48426TIP3 OH255340 4.271 8.351 19.840 0.6876 -0.4031 0.5994 48426TIP3 H155341 4.179 8.340 19.816 0.7414 -0.7230 0.5401 48426TIP3 H255342 4.269 8.406 19.918 0.6265 2.9079 -1.5525 48427TIP3 OH255343 3.902 6.584 20.581 -0.0520 -0.2645 -0.0474 48427TIP3 H155344 3.935 6.625 20.500 0.8113 0.4202 0.6352 48427TIP3 H255345 3.979 6.578 20.637 -0.8447 0.2077 1.1153 48428TIP3 OH255346 9.643 8.567 3.349 -0.3827 0.1989 0.4685 48428TIP3 H155347 9.624 8.615 3.267 -1.0927 1.1033 1.1364 48428TIP3 H255348 9.577 8.599 3.410 1.3924 1.0914 2.0043 48429TIP3 OH255349 9.462 10.846 2.194 0.5636 0.4387 -0.4563 48429TIP3 H155350 9.531 10.800 2.242 -0.2084 0.8263 1.0954 48429TIP3 H255351 9.418 10.900 2.260 -1.5667 -0.1753 -1.2617 48430TIP3 OH255352 8.515 6.790 1.980 0.2693 0.1877 -0.2395 48430TIP3 H155353 8.603 6.774 2.015 1.2028 1.3410 -1.9293 48430TIP3 H255354 8.529 6.821 1.891 -1.6931 2.8114 0.2254 48431TIP3 OH255355 7.635 1.750 2.332 -0.1775 -0.2001 0.1926 48431TIP3 H155356 7.696 1.814 2.295 0.2575 -0.8328 -0.1981 48431TIP3 H255357 7.548 1.785 2.310 0.0389 0.6645 0.6850 48432TIP3 OH255358 7.199 6.027 1.723 0.4102 -0.0969 -0.2165 48432TIP3 H155359 7.276 6.049 1.776 0.0113 2.3989 -0.5746 48432TIP3 H255360 7.154 5.959 1.774 2.8175 -1.6875 -0.0206 48433TIP3 OH255361 4.340 4.695 1.968 -0.1051 0.1155 -0.0649 48433TIP3 H155362 4.386 4.651 1.896 -1.3544 0.4365 -1.1019 48433TIP3 H255363 4.392 4.674 2.045 0.7160 -1.1077 -0.8985 48434TIP3 OH255364 10.806 6.907 18.631 -0.3179 -0.3924 0.1410 48434TIP3 H155365 10.887 6.864 18.605 1.3461 1.3813 2.0618 48434TIP3 H255366 10.798 6.982 18.572 0.0740 0.0701 0.6648 48435TIP3 OH255367 6.090 6.076 19.870 -0.0108 -0.0419 -0.1261 48435TIP3 H155368 6.129 6.147 19.921 0.1071 -0.5255 0.4764 48435TIP3 H255369 6.145 6.068 19.793 -0.3659 0.9000 -0.4825 48436TIP3 OH255370 11.478 2.462 3.738 -0.0671 -0.0950 0.1342 48436TIP3 H155371 11.499 2.556 3.738 0.4596 -0.1773 -1.4664 48436TIP3 H255372 11.501 2.433 3.826 2.2178 0.7930 -0.0921 48437TIP3 OH255373 8.852 7.657 20.691 -0.5407 0.0913 0.5299 48437TIP3 H155374 8.766 7.638 20.654 -0.0598 0.4854 -0.8530 48437TIP3 H255375 8.853 7.753 20.700 0.6251 0.3918 -1.8717 48438TIP3 OH255376 7.505 11.503 19.842 -0.0177 0.2864 0.5346 48438TIP3 H155377 7.412 11.526 19.845 -0.0789 0.0137 0.7105 48438TIP3 H255378 7.549 11.571 19.893 -0.2820 -0.4005 1.7168 48439TIP3 OH255379 5.634 10.322 20.967 -0.2044 -0.0808 0.1774 48439TIP3 H155380 5.692 10.332 21.043 -0.5768 -0.1425 0.4754 48439TIP3 H255381 5.691 10.335 20.891 -0.0186 0.9837 0.4784 48440TIP3 OH255382 0.898 1.782 20.254 0.3079 -0.3973 0.1735 48440TIP3 H155383 0.907 1.798 20.348 0.1524 0.2367 0.0815 48440TIP3 H255384 0.852 1.699 20.249 -1.2616 0.4084 0.6756 48441TIP3 OH255385 11.535 5.015 2.935 -0.1910 -0.2686 -0.1149 48441TIP3 H155386 11.532 5.085 3.001 0.8592 -0.1852 -0.1336 48441TIP3 H255387 11.451 5.021 2.890 -0.3619 0.5820 0.2941 48442TIP3 OH255388 1.649 8.286 18.792 -0.5048 -0.1401 0.0581 48442TIP3 H155389 1.702 8.325 18.723 0.0866 1.1700 1.2056 48442TIP3 H255390 1.585 8.231 18.745 -0.0794 0.6380 -1.4985 48443TIP3 OH255391 8.342 8.684 22.077 -0.0273 1.2179 -0.6533 48443TIP3 H155392 8.360 8.605 22.026 0.9005 0.7265 0.3930 48443TIP3 H255393 8.254 8.711 22.049 -0.5928 -0.4877 -0.6406 48444TIP3 OH255394 7.088 4.769 22.001 0.0409 -0.5465 -0.0336 48444TIP3 H155395 7.116 4.848 22.049 2.5017 -0.6236 -1.2107 48444TIP3 H255396 6.994 4.783 21.985 0.1405 1.5407 0.8720 48445TIP3 OH255397 1.487 8.767 19.229 -0.1220 -0.4996 -0.0961 48445TIP3 H155398 1.568 8.817 19.229 -0.5793 0.2466 -0.4144 48445TIP3 H255399 1.455 8.770 19.139 -0.3835 -0.9989 -0.0301 48446TIP3 OH255400 1.666 10.413 3.193 0.3818 -0.2458 0.4924 48446TIP3 H155401 1.653 10.321 3.219 -3.4487 -0.7385 -2.3165 48446TIP3 H255402 1.748 10.413 3.145 1.0713 -1.9007 1.5651 48447TIP3 OH255403 8.102 10.451 22.242 -0.5908 0.1729 -0.4001 48447TIP3 H155404 8.106 10.504 22.163 -2.6747 0.9967 -0.0439 48447TIP3 H255405 8.018 10.406 22.237 0.4177 -1.8735 0.0992 48448TIP3 OH255406 1.177 3.073 22.448 -0.1840 -0.3006 -0.2789 48448TIP3 H155407 1.143 3.153 22.488 0.4787 0.0556 -0.4133 48448TIP3 H255408 1.110 3.007 22.465 -0.6608 0.2428 -0.0215 48449TIP3 OH255409 0.768 9.633 18.954 -0.2901 -0.6310 -0.3681 48449TIP3 H155410 0.712 9.555 18.956 -1.4278 0.1221 -1.3742 48449TIP3 H255411 0.707 9.706 18.946 0.8202 0.2390 -1.2834 48450TIP3 OH255412 1.725 2.246 19.246 -0.0956 -0.0856 -0.0647 48450TIP3 H155413 1.700 2.154 19.238 -4.8584 0.9186 0.2066 48450TIP3 H255414 1.765 2.268 19.162 -0.1575 -2.0680 -0.6481 48451TIP3 OH255415 0.244 7.176 3.170 -0.4541 -0.3501 -0.0032 48451TIP3 H155416 0.316 7.219 3.216 -2.5505 2.9020 0.6428 48451TIP3 H255417 0.259 7.197 3.078 0.2254 -1.0961 -0.0758 48452TIP3 OH255418 8.553 1.630 20.355 -0.0012 -0.4384 -0.3407 48452TIP3 H155419 8.535 1.680 20.434 0.3968 -2.0139 0.7967 48452TIP3 H255420 8.649 1.628 20.349 0.0141 -1.8472 0.1752 48453TIP3 OH255421 8.517 8.127 22.377 -0.6896 -0.3207 0.4221 48453TIP3 H155422 8.574 8.097 22.447 -0.5811 0.3508 0.6306 48453TIP3 H255423 8.575 8.174 22.317 -0.6799 -1.3755 -0.4260 48454TIP3 OH255424 0.097 11.267 22.392 0.1480 0.2907 0.7414 48454TIP3 H155425 0.079 11.298 22.304 0.5241 0.0313 0.5689 48454TIP3 H255426 0.011 11.262 22.435 -0.5520 -2.9452 -0.7060 48455TIP3 OH255427 3.609 11.365 1.653 0.2138 0.3427 -0.0341 48455TIP3 H155428 3.554 11.392 1.727 -1.0892 0.3875 -0.9842 48455TIP3 H255429 3.547 11.354 1.581 1.5053 0.6807 -1.2238 48456TIP3 OH255430 5.742 1.536 22.047 -0.2033 -0.2092 -0.3028 48456TIP3 H155431 5.824 1.537 21.998 -0.6469 0.2687 -1.0497 48456TIP3 H255432 5.708 1.625 22.039 -1.2762 -0.6506 -0.8220 48457TIP3 OH255433 11.217 0.645 20.487 -0.2509 -0.4831 0.2825 48457TIP3 H155434 11.188 0.736 20.475 0.9109 0.3091 2.7867 48457TIP3 H255435 11.139 0.593 20.469 -0.3151 0.7130 -3.8507 48458TIP3 OH255436 5.397 9.332 3.274 0.0375 0.6222 -0.0365 48458TIP3 H155437 5.349 9.280 3.209 1.3784 0.0802 -0.6297 48458TIP3 H255438 5.339 9.406 3.292 -2.5614 -1.6500 1.8409 48459TIP3 OH255439 10.181 6.169 22.142 -0.0505 0.0993 -0.5467 48459TIP3 H155440 10.208 6.105 22.208 0.4328 2.6229 1.9022 48459TIP3 H255441 10.260 6.220 22.125 -1.1034 2.0041 -0.0115 48460TIP3 OH255442 2.265 7.500 3.356 -0.3738 -0.7905 0.5134 48460TIP3 H155443 2.273 7.537 3.268 -0.6356 1.6685 1.4483 48460TIP3 H255444 2.171 7.500 3.373 -0.2646 -0.2860 1.1509 48461TIP3 OH255445 8.385 2.013 2.119 -0.3832 0.2682 0.3621 48461TIP3 H155446 8.306 2.065 2.108 -0.6092 0.2728 1.7959 48461TIP3 H255447 8.396 1.968 2.035 -0.7689 1.7872 -0.5599 48462TIP3 OH255448 4.891 7.326 20.249 -0.1106 0.0532 -0.4262 48462TIP3 H155449 4.920 7.237 20.229 -2.1950 -0.3038 -2.3008 48462TIP3 H255450 4.925 7.380 20.178 0.7600 0.7120 0.4599 48463TIP3 OH255451 1.024 8.729 2.699 -0.3052 -0.3050 0.0297 48463TIP3 H155452 1.071 8.700 2.778 -0.7579 -1.7967 -0.2279 48463TIP3 H255453 1.093 8.762 2.642 -0.1907 4.1352 2.2834 48464TIP3 OH255454 5.991 1.226 22.271 -0.1629 -0.5592 -0.3892 48464TIP3 H155455 5.939 1.282 22.328 -0.4883 0.5399 -1.7236 48464TIP3 H255456 6.061 1.193 22.328 -1.5298 -1.0453 1.1132 48465TIP3 OH255457 7.936 2.668 22.449 0.3595 0.2926 -0.3212 48465TIP3 H155458 7.906 2.618 22.373 0.5459 0.1164 -0.2792 48465TIP3 H255459 7.982 2.743 22.412 -0.7871 0.9871 -0.3989 48466TIP3 OH255460 10.781 0.333 2.341 -0.2487 -0.8314 0.2518 48466TIP3 H155461 10.776 0.284 2.423 1.6483 -1.4710 0.0249 48466TIP3 H255462 10.756 0.423 2.366 -0.2135 -1.1247 1.4177 48467TIP3 OH255463 3.052 5.705 19.043 -0.8150 -0.1889 0.3973 48467TIP3 H155464 3.120 5.642 19.019 -0.0608 1.0747 -0.9354 48467TIP3 H255465 3.048 5.702 19.138 -0.5014 -1.9195 0.3789 48468TIP3 OH255466 0.428 8.966 0.948 -0.1216 -0.2484 0.7498 48468TIP3 H155467 0.481 9.040 0.918 -2.3771 0.5548 -1.6518 48468TIP3 H255468 0.370 9.003 1.014 0.2378 -0.4117 1.1609 48469TIP3 OH255469 10.926 3.132 20.364 0.2637 -0.2253 -0.1024 48469TIP3 H155470 10.923 3.037 20.350 -1.1084 0.0482 -2.0195 48469TIP3 H255471 10.842 3.154 20.404 0.3711 0.2403 -0.1274 48470TIP3 OH255472 5.736 8.921 1.804 0.2296 0.3861 -0.1407 48470TIP3 H155473 5.728 8.885 1.892 2.1072 -1.4017 -0.6220 48470TIP3 H255474 5.829 8.914 1.784 -0.1111 1.0327 -2.1774 48471TIP3 OH255475 10.497 3.326 1.160 1.0522 -0.2118 0.5607 48471TIP3 H155476 10.475 3.248 1.211 -1.1982 -0.0036 0.0089 48471TIP3 H255477 10.569 3.298 1.104 0.4520 -1.8392 0.5323 48472TIP3 OH255478 3.576 5.601 20.010 0.3295 -0.2702 0.7240 48472TIP3 H155479 3.624 5.521 20.031 -0.2449 -0.9732 -0.5326 48472TIP3 H255480 3.536 5.583 19.924 -0.7305 0.9391 0.9404 48473TIP3 OH255481 5.088 6.962 0.280 0.1552 0.3788 -0.0712 48473TIP3 H155482 5.000 6.946 0.315 0.1901 -0.2185 -0.2543 48473TIP3 H255483 5.086 6.927 0.191 1.2015 -1.6118 0.6223 48474TIP3 OH255484 5.009 0.531 22.304 0.2761 0.1034 0.3312 48474TIP3 H155485 4.951 0.605 22.284 -0.6918 -0.6368 0.3424 48474TIP3 H255486 4.963 0.454 22.271 0.9229 -0.5844 0.9912 48475TIP3 OH255487 3.406 7.693 3.718 -0.6280 0.8125 -0.1146 48475TIP3 H155488 3.350 7.768 3.695 0.1055 1.1103 -0.9739 48475TIP3 H255489 3.495 7.727 3.710 -0.2901 -0.1289 -0.3676 48476TIP3 OH255490 11.444 4.657 20.355 -0.2696 -0.1561 0.2047 48476TIP3 H155491 11.377 4.649 20.287 -1.3207 2.2014 0.8669 48476TIP3 H255492 11.401 4.630 20.436 -0.1319 0.4459 0.4826 48477TIP3 OH255493 9.324 9.553 1.135 0.0707 -0.4220 0.2521 48477TIP3 H155494 9.349 9.590 1.050 2.1749 1.6584 1.6568 48477TIP3 H255495 9.255 9.611 1.167 1.2361 0.5165 1.1332 48478TIP3 OH255496 0.830 8.806 2.555 0.7568 -0.4815 -0.3511 48478TIP3 H155497 0.904 8.789 2.614 0.1842 0.7375 0.7898 48478TIP3 H255498 0.844 8.895 2.524 -1.6866 0.9807 2.2725 48479TIP3 OH255499 2.861 0.295 21.449 -0.2599 -0.1278 0.0511 48479TIP3 H155500 2.787 0.242 21.479 -2.2287 2.2795 -0.2968 48479TIP3 H255501 2.926 0.288 21.519 -0.8119 -2.1705 0.4269 48480TIP3 OH255502 9.323 2.043 0.542 -0.7124 -0.1618 0.3776 48480TIP3 H155503 9.261 2.074 0.476 0.5338 2.3862 0.2921 48480TIP3 H255504 9.271 2.031 0.621 -1.7921 -0.9014 -0.4142 48481TIP3 OH255505 8.998 4.857 2.470 0.0191 0.8084 0.1682 48481TIP3 H155506 9.087 4.873 2.439 -0.6793 3.0401 -0.8737 48481TIP3 H255507 8.942 4.890 2.400 -1.6643 -0.6190 0.7651 48482TIP3 OH255508 2.590 2.784 1.772 -0.2070 0.0255 -0.3606 48482TIP3 H155509 2.665 2.750 1.723 0.4230 -1.6115 1.5845 48482TIP3 H255510 2.595 2.879 1.762 2.7025 0.0528 0.4371 48483TIP3 OH255511 9.186 6.293 2.610 0.0048 0.0541 -0.3503 48483TIP3 H155512 9.146 6.376 2.636 0.1290 -0.1066 0.3802 48483TIP3 H255513 9.196 6.300 2.515 1.3572 1.4726 -0.1465 48484TIP3 OH255514 10.178 1.896 19.584 -0.0586 0.3094 0.2225 48484TIP3 H155515 10.193 1.990 19.589 -0.2258 0.2810 3.1583 48484TIP3 H255516 10.229 1.860 19.657 -0.0240 -1.8869 -0.8005 48485TIP3 OH255517 3.829 0.163 21.519 0.3670 -0.2355 -0.2565 48485TIP3 H155518 3.903 0.130 21.570 -1.7905 -2.5283 1.6139 48485TIP3 H255519 3.752 0.148 21.574 -1.6030 1.5471 -2.3070 48486TIP3 OH255520 11.215 2.715 21.527 -0.1571 -0.3604 -0.4404 48486TIP3 H155521 11.137 2.661 21.539 -0.4554 0.5975 3.2167 48486TIP3 H255522 11.288 2.655 21.546 -0.2210 -0.4082 -0.3459 48487TIP3 OH255523 3.891 8.893 18.846 0.0482 0.5780 -0.1805 48487TIP3 H155524 3.808 8.905 18.892 0.3931 1.3078 0.2756 48487TIP3 H255525 3.867 8.888 18.754 -0.6908 -1.2557 0.0648 48488TIP3 OH255526 0.715 6.477 20.636 0.3180 -0.1286 -0.5029 48488TIP3 H155527 0.704 6.385 20.615 0.2298 0.6270 -4.5226 48488TIP3 H255528 0.805 6.483 20.670 -0.1907 -1.8168 1.2983 48489TIP3 OH255529 7.818 2.345 1.939 0.0048 -0.4071 0.0775 48489TIP3 H155530 7.829 2.297 1.857 3.2841 0.6400 -0.2450 48489TIP3 H255531 7.828 2.279 2.007 -1.0220 -1.0117 -0.3460 48490TIP3 OH255532 2.839 0.080 21.008 0.0416 0.7111 -0.3161 48490TIP3 H155533 2.759 0.051 20.963 0.4630 -1.3012 0.1182 48490TIP3 H255534 2.909 0.033 20.964 1.1962 3.2461 -1.3897 48491TIP3 OH255535 10.662 7.112 0.673 -0.2213 -0.6269 0.0707 48491TIP3 H155536 10.755 7.130 0.659 0.3124 -0.4952 3.0159 48491TIP3 H255537 10.653 7.106 0.769 -2.9014 -2.5310 -0.1812 48492TIP3 OH255538 10.125 6.664 20.306 -0.3689 0.1675 0.0439 48492TIP3 H155539 10.139 6.578 20.345 0.1114 -0.2090 -0.9400 48492TIP3 H255540 10.133 6.725 20.380 0.4388 -0.5279 0.5461 48493TIP3 OH255541 1.306 7.132 2.366 -0.7297 0.9097 0.2222 48493TIP3 H155542 1.331 7.044 2.337 -1.5496 0.3435 1.1466 48493TIP3 H255543 1.388 7.174 2.389 -0.3807 0.1235 0.4561 48494TIP3 OH255544 5.350 11.139 18.396 0.6723 -0.1885 -0.2322 48494TIP3 H155545 5.402 11.161 18.473 1.2958 -0.7275 -0.4891 48494TIP3 H255546 5.415 11.120 18.327 0.1650 -1.3893 -0.4142 48495TIP3 OH255547 7.025 11.557 2.064 -0.5252 -0.2162 -0.3527 48495TIP3 H155548 7.087 11.630 2.067 -0.2690 -0.4506 0.8692 48495TIP3 H255549 7.078 11.479 2.082 -1.0492 -0.5008 0.0015 48496TIP3 OH255550 0.202 10.147 19.782 0.2187 0.1909 -0.5168 48496TIP3 H155551 0.188 10.058 19.814 -0.0011 0.2276 -0.5048 48496TIP3 H255552 0.267 10.184 19.841 -0.3064 0.3132 -0.0078 48497TIP3 OH255553 10.720 4.201 21.875 -0.3414 0.2062 -0.5698 48497TIP3 H155554 10.626 4.190 21.887 -0.3520 0.8600 0.0707 48497TIP3 H255555 10.731 4.295 21.858 0.2338 0.2380 -0.0807 48498TIP3 OH255556 0.054 10.133 22.183 -0.0519 0.1746 -0.1113 48498TIP3 H155557 0.030 10.097 22.097 -1.4337 2.1620 -0.6183 48498TIP3 H255558 0.150 10.131 22.184 -0.0442 -1.2872 -1.0480 48499TIP3 OH255559 8.872 6.674 19.898 -0.0992 -0.1858 -0.1189 48499TIP3 H155560 8.791 6.724 19.911 1.3197 1.7000 2.5642 48499TIP3 H255561 8.941 6.733 19.929 1.9067 -3.0905 1.4033 48500TIP3 OH255562 10.058 2.995 1.190 -0.2677 -0.0629 0.1565 48500TIP3 H155563 10.060 3.035 1.103 -0.3770 0.3652 0.3470 48500TIP3 H255564 9.997 2.922 1.181 -0.4552 0.1157 -0.0727 48501TIP3 OH255565 6.031 4.245 21.740 -0.3356 0.2109 -0.0191 48501TIP3 H155566 5.960 4.203 21.692 -0.1545 -0.5694 0.3871 48501TIP3 H255567 6.105 4.244 21.678 -0.3056 -0.1545 0.0198 48502TIP3 OH255568 3.851 7.799 3.784 0.2911 -0.5408 0.2964 48502TIP3 H155569 3.823 7.751 3.862 1.0989 0.3018 1.1288 48502TIP3 H255570 3.933 7.757 3.758 1.3325 0.7494 1.4016 48503TIP3 OH255571 7.024 6.691 0.246 0.1245 -0.5337 0.0438 48503TIP3 H155572 6.934 6.722 0.236 0.2644 0.4702 1.6665 48503TIP3 H255573 7.020 6.625 0.314 0.6923 -0.0460 0.5674 48504TIP3 OH255574 0.299 4.948 3.097 0.5769 -0.1384 -0.4404 48504TIP3 H155575 0.252 4.982 3.173 -0.0378 1.3569 -1.4410 48504TIP3 H255576 0.248 4.873 3.068 0.1149 0.0487 -0.1107 48505TIP3 OH255577 0.097 5.897 21.716 0.2785 -0.1711 0.0134 48505TIP3 H155578 0.085 5.910 21.810 0.2407 2.1449 -0.2556 48505TIP3 H255579 0.009 5.889 21.681 0.3019 -1.3597 0.1817 48506TIP3 OH255580 7.260 9.961 19.403 -0.1553 -0.0791 -0.5530 48506TIP3 H155581 7.281 9.872 19.376 -0.2859 0.1542 -1.4496 48506TIP3 H255582 7.299 10.016 19.336 -0.2568 0.5345 -0.1179 48507TIP3 OH255583 5.681 10.157 22.348 -0.4471 -0.0265 -0.4916 48507TIP3 H155584 5.655 10.157 22.440 0.5738 -0.2923 -0.1941 48507TIP3 H255585 5.679 10.250 22.323 1.3069 0.3028 0.4119 48508TIP3 OH255586 7.680 9.783 0.137 0.4287 -0.2969 -0.0145 48508TIP3 H155587 7.644 9.770 0.050 -0.6936 1.6151 0.1154 48508TIP3 H255588 7.604 9.776 0.195 0.0949 3.6340 0.2904 48509TIP3 OH255589 8.811 9.700 1.008 0.0161 0.6975 -0.1221 48509TIP3 H155590 8.753 9.750 0.951 -0.1440 0.4423 -0.1853 48509TIP3 H255591 8.799 9.739 1.095 0.7075 1.4733 -0.3714 48510TIP3 OH255592 6.726 3.789 21.944 -0.5113 0.1838 -0.2319 48510TIP3 H155593 6.712 3.712 21.889 1.7246 -0.9327 0.6443 48510TIP3 H255594 6.659 3.782 22.012 0.8633 -2.1294 0.9738 48511TIP3 OH255595 1.467 5.548 0.301 0.2067 1.1584 0.0100 48511TIP3 H155596 1.459 5.484 0.372 -0.8597 1.6463 0.3429 48511TIP3 H255597 1.501 5.626 0.344 -0.4044 1.4433 -0.0208 48512TIP3 OH255598 7.048 5.160 0.023 0.4658 0.3843 -0.6489 48512TIP3 H155599 7.137 5.125 0.020 -0.4040 -2.1811 0.4660 48512TIP3 H255600 7.046 5.217 0.101 1.1923 0.7190 -0.8714 48513TIP3 OH255601 0.634 9.934 20.022 -0.1879 -0.4746 0.4414 48513TIP3 H155602 0.594 9.929 19.936 0.8872 -0.5390 -0.0750 48513TIP3 H255603 0.604 9.855 20.067 0.9253 -1.5630 -0.6421 48514TIP3 OH255604 1.565 4.980 18.776 0.8889 -0.3848 0.3464 48514TIP3 H155605 1.475 5.012 18.771 0.5100 -1.2611 1.2334 48514TIP3 H255606 1.604 5.029 18.848 1.2544 0.2727 -0.2838 48515TIP3 OH255607 2.828 7.916 1.341 0.1234 0.0958 0.0121 48515TIP3 H155608 2.825 7.979 1.413 1.0046 -1.4067 1.4394 48515TIP3 H255609 2.890 7.954 1.279 1.7604 0.0277 1.5183 48516TIP3 OH255610 6.177 0.279 20.211 -0.0691 -0.6954 0.2079 48516TIP3 H155611 6.096 0.329 20.202 0.5118 0.3394 0.4756 48516TIP3 H255612 6.189 0.269 20.306 0.4718 -0.2133 0.1963 48517TIP3 OH255613 10.332 1.502 21.926 0.1011 -0.0687 -0.2633 48517TIP3 H155614 10.361 1.411 21.934 -1.3463 -0.5248 0.0658 48517TIP3 H255615 10.361 1.529 21.838 2.2852 -0.1633 0.3644 48518TIP3 OH255616 8.948 0.002 19.297 0.5277 -0.0243 -0.0619 48518TIP3 H155617 8.912 0.073 19.244 0.5920 0.3077 0.3311 48518TIP3 H255618 9.038 -0.008 19.266 0.2192 -0.6192 -0.8043 48519TIP3 OH255619 7.394 5.873 8.766 0.5136 -0.2743 0.4863 48519TIP3 H155620 7.380 5.825 8.684 2.5706 -0.5879 0.2754 48519TIP3 H255621 7.330 5.835 8.827 0.5454 -1.6883 -0.3203 48520TIP3 OH255622 0.543 5.286 2.601 0.1595 -0.3580 -0.3780 48520TIP3 H155623 0.526 5.242 2.517 -1.0718 1.4885 -1.1563 48520TIP3 H255624 0.568 5.215 2.660 0.3129 -1.8132 -2.0990 48521TIP3 OH255625 4.509 5.722 20.577 -0.2235 0.4789 -0.5460 48521TIP3 H155626 4.586 5.778 20.584 -1.2977 1.9991 -0.2150 48521TIP3 H255627 4.544 5.633 20.571 1.5157 1.0450 0.4685 48522TIP3 OH255628 7.815 6.555 2.702 0.0262 0.1184 -0.0719 48522TIP3 H155629 7.886 6.599 2.655 1.1038 -1.6337 -0.1910 48522TIP3 H255630 7.747 6.542 2.636 0.2772 0.3611 -0.3818 48523TIP3 OH255631 3.495 1.567 2.057 -0.0656 -0.3202 -0.0316 48523TIP3 H155632 3.512 1.544 2.148 0.7885 -0.5892 -0.2458 48523TIP3 H255633 3.536 1.497 2.006 1.6897 1.0740 -0.6716 48524TIP3 OH255634 8.389 6.910 19.885 -0.0765 0.2079 -0.0383 48524TIP3 H155635 8.317 6.847 19.889 -0.9459 1.1618 -0.2038 48524TIP3 H255636 8.346 6.995 19.889 1.1671 0.7987 1.6373 48525TIP3 OH255637 5.785 4.764 10.517 0.0994 -0.1879 0.5183 48525TIP3 H155638 5.702 4.806 10.537 -0.5471 -0.9465 -0.4963 48525TIP3 H255639 5.842 4.788 10.590 -0.5047 1.6867 0.4175 48526TIP3 OH255640 4.038 1.645 20.599 -0.0362 0.6703 0.4319 48526TIP3 H155641 4.059 1.563 20.643 1.2894 1.5477 1.5320 48526TIP3 H255642 4.121 1.676 20.565 -0.5570 1.4578 -0.1670 48527TIP3 OH255643 10.936 3.196 22.411 -0.5580 -0.5508 -0.3708 48527TIP3 H155644 11.015 3.170 22.458 -0.3635 -0.8632 -0.8658 48527TIP3 H255645 10.956 3.283 22.376 -0.9609 -0.0016 0.7067 48528TIP3 OH255646 0.187 10.485 20.066 -0.1444 -0.1445 0.2189 48528TIP3 H155647 0.108 10.472 20.013 -0.1743 0.2701 0.1583 48528TIP3 H255648 0.173 10.569 20.109 0.2757 -0.0624 0.1968 48529TIP3 OH255649 8.132 1.611 19.026 -0.0917 -0.0991 -0.1357 48529TIP3 H155650 8.070 1.584 18.958 -0.2720 -1.3879 0.5147 48529TIP3 H255651 8.215 1.621 18.980 0.3663 -3.2775 -0.2397 48530TIP3 OH255652 8.195 4.566 19.943 0.1209 0.2195 0.2503 48530TIP3 H155653 8.279 4.566 19.896 -0.4464 -0.2110 -0.7981 48530TIP3 H255654 8.133 4.527 19.881 -1.3512 2.5649 0.1318 48531TIP3 OH255655 2.562 5.048 2.816 0.0810 0.6893 -0.8749 48531TIP3 H155656 2.468 5.052 2.830 0.3376 0.8527 1.1319 48531TIP3 H255657 2.580 4.955 2.800 -0.2968 0.4536 -0.0151 48532TIP3 OH255658 10.706 8.330 19.660 -0.4183 -0.3362 0.1405 48532TIP3 H155659 10.748 8.278 19.592 1.9387 1.9455 -0.3174 48532TIP3 H255660 10.766 8.325 19.735 -2.0916 -1.3536 1.5146 48533TIP3 OH255661 6.708 4.435 3.180 0.3298 0.1098 0.3406 48533TIP3 H155662 6.680 4.427 3.088 0.8853 -0.5238 0.2175 48533TIP3 H255663 6.748 4.350 3.200 -0.6854 -0.1112 1.4903 48534TIP3 OH255664 3.178 4.856 22.419 0.5299 0.4140 -0.4553 48534TIP3 H155665 3.186 4.769 22.458 0.5860 -0.0914 -1.5586 48534TIP3 H255666 3.152 4.913 22.492 -0.8254 -0.7588 0.0357 48535TIP3 OH255667 0.712 11.225 15.303 0.0434 -0.4506 -0.2416 48535TIP3 H155668 0.791 11.182 15.336 -0.2522 -1.0576 -0.3278 48535TIP3 H255669 0.740 11.315 15.284 0.4798 -0.4013 0.6245 48536TIP3 OH255670 11.422 2.287 19.650 -0.0746 0.0816 0.1678 48536TIP3 H155671 11.444 2.363 19.597 -1.2201 0.3299 0.0191 48536TIP3 H255672 11.399 2.219 19.586 -0.1093 -0.0537 0.3242 48537TIP3 OH255673 6.103 6.823 21.213 -0.0645 -0.0448 -0.4619 48537TIP3 H155674 6.171 6.871 21.260 -1.1222 -0.4195 1.5514 48537TIP3 H255675 6.025 6.878 21.221 -0.4196 -0.4193 -1.2698 48538TIP3 OH255676 2.862 10.456 19.417 0.6100 0.0447 0.7190 48538TIP3 H155677 2.875 10.431 19.508 -1.2308 -1.4381 0.6397 48538TIP3 H255678 2.874 10.551 19.416 0.6388 0.0926 2.5210 48539TIP3 OH255679 3.061 11.392 19.715 -0.8991 0.7435 -0.3232 48539TIP3 H155680 3.008 11.404 19.794 -2.8236 0.9211 -1.5600 48539TIP3 H255681 3.139 11.445 19.730 0.1196 -1.3696 2.5467 48540TIP3 OH255682 7.532 6.982 3.578 -0.1594 -0.2691 -0.2772 48540TIP3 H155683 7.527 7.050 3.510 0.2784 0.3982 0.3491 48540TIP3 H255684 7.585 6.913 3.539 -0.4707 -0.1847 -0.8605 48541TIP3 OH255685 5.984 9.172 19.378 0.6610 -0.3194 0.4400 48541TIP3 H155686 6.038 9.106 19.335 -1.1747 -0.7808 -1.3144 48541TIP3 H255687 6.018 9.255 19.344 0.0123 -0.6266 -1.0796 48542TIP3 OH255688 10.933 5.713 19.113 -0.2111 0.1979 -0.1810 48542TIP3 H155689 10.948 5.668 19.030 -0.7506 -0.0155 -0.1699 48542TIP3 H255690 10.893 5.647 19.169 0.7200 0.1594 0.4626 48543TIP3 OH255691 9.624 6.774 1.909 0.6798 0.0217 -0.4898 48543TIP3 H155692 9.634 6.809 1.820 1.4673 0.5962 -0.1802 48543TIP3 H255693 9.707 6.730 1.926 0.0542 -1.2125 -0.5167 48544TIP3 OH255694 9.026 1.781 20.389 -0.9331 0.4599 -0.1708 48544TIP3 H155695 9.097 1.759 20.450 -0.4508 0.4621 -0.7231 48544TIP3 H255696 9.071 1.801 20.307 -1.5808 0.3988 -0.5445 48545TIP3 OH255697 10.568 7.195 2.088 0.3477 0.7024 0.6877 48545TIP3 H155698 10.634 7.197 2.018 0.8615 -1.1523 1.0618 48545TIP3 H255699 10.576 7.280 2.131 1.4577 1.0845 -0.2118 48546TIP3 OH255700 1.852 7.893 2.666 0.0929 -0.5264 -0.0858 48546TIP3 H155701 1.897 7.852 2.592 -0.6099 -0.1691 -0.7206 48546TIP3 H255702 1.887 7.982 2.669 1.7524 -1.1598 1.4053 48547TIP3 OH255703 8.886 0.112 1.240 -0.2055 0.3858 0.4921 48547TIP3 H155704 8.808 0.062 1.219 0.4664 -0.0119 -1.2922 48547TIP3 H255705 8.875 0.194 1.192 0.0704 0.6997 0.9553 48548TIP3 OH255706 9.613 4.025 1.963 -0.1488 0.1840 -0.1074 48548TIP3 H155707 9.577 3.957 2.020 1.7992 -0.7223 0.1276 48548TIP3 H255708 9.590 4.107 2.005 -0.2537 -0.4276 1.0621 48549TIP3 OH255709 10.140 2.253 1.267 -0.1378 0.3387 -0.6940 48549TIP3 H155710 10.142 2.334 1.216 0.1811 0.1057 -1.0573 48549TIP3 H255711 10.210 2.199 1.230 -0.0212 0.0924 -0.1255 48550TIP3 OH255712 7.269 5.017 19.741 0.3857 0.4832 -0.1896 48550TIP3 H155713 7.357 5.050 19.758 0.1461 0.6509 0.8433 48550TIP3 H255714 7.276 4.922 19.749 0.4017 0.5222 0.2940 48551TIP3 OH255715 7.180 9.431 22.008 0.0075 0.5589 0.6274 48551TIP3 H155716 7.166 9.338 22.028 -1.0019 0.5864 0.1438 48551TIP3 H255717 7.104 9.455 21.955 1.1499 1.1964 -0.7918 48552TIP3 OH255718 0.605 7.261 2.081 -0.2308 0.5013 0.3325 48552TIP3 H155719 0.621 7.169 2.062 0.2213 0.5627 0.4010 48552TIP3 H255720 0.622 7.307 1.999 -0.5172 0.5206 0.2811 48553TIP3 OH255721 0.057 9.636 20.504 0.1418 -0.0908 0.0706 48553TIP3 H155722 0.095 9.658 20.589 0.7440 1.8331 -0.6238 48553TIP3 H255723 0.101 9.696 20.443 0.1773 -1.8358 -1.6990 48554TIP3 OH255724 9.789 3.693 19.327 -0.6331 0.1343 -0.2279 48554TIP3 H155725 9.843 3.709 19.250 -0.5936 0.2538 -0.1752 48554TIP3 H255726 9.829 3.747 19.396 -0.1355 -0.6373 0.1064 48555TIP3 OH255727 0.711 2.037 18.566 0.2891 0.6058 0.1392 48555TIP3 H155728 0.617 2.015 18.561 0.6965 -1.2932 -0.0481 48555TIP3 H255729 0.714 2.132 18.559 -1.5285 0.6002 -1.4552 48556TIP3 OH255730 10.251 10.185 22.047 0.1059 0.0312 0.1801 48556TIP3 H155731 10.294 10.106 22.015 0.0864 0.0456 0.1173 48556TIP3 H255732 10.210 10.223 21.970 -0.1177 -0.0424 0.2629 48557TIP3 OH255733 8.245 2.123 1.348 0.1244 0.5744 0.1290 48557TIP3 H155734 8.273 2.173 1.424 -0.6692 0.5713 0.4300 48557TIP3 H255735 8.235 2.188 1.279 0.0182 0.6989 0.2613 48558TIP3 OH255736 9.127 7.258 20.574 0.5225 0.6260 -0.5546 48558TIP3 H155737 9.210 7.286 20.614 0.5319 0.5354 -0.5102 48558TIP3 H255738 9.080 7.339 20.558 0.8621 0.7203 -1.1169 48559TIP3 OH255739 11.474 8.147 2.627 -0.1196 0.3943 -0.1828 48559TIP3 H155740 11.476 8.243 2.619 0.4422 0.4153 0.1845 48559TIP3 H255741 11.433 8.131 2.712 2.4544 0.3942 1.1352 48560TIP3 OH255742 11.045 8.380 19.651 -0.1508 0.0164 0.4339 48560TIP3 H155743 11.041 8.298 19.602 -0.6448 0.8742 -1.0002 48560TIP3 H255744 11.134 8.382 19.686 0.8074 0.1362 -1.8212 48561TIP3 OH255745 11.188 1.397 1.133 0.1464 0.5343 -0.2670 48561TIP3 H155746 11.228 1.318 1.096 -1.1904 -0.2410 -0.1277 48561TIP3 H255747 11.094 1.377 1.134 -0.2637 2.3132 -0.6479 48562TIP3 OH255748 7.456 7.341 2.836 -0.0101 0.0264 -0.1256 48562TIP3 H155749 7.478 7.334 2.743 -0.7664 -0.3848 -0.2805 48562TIP3 H255750 7.434 7.433 2.849 -0.7373 -0.0775 -0.5559 48563TIP3 OH255751 7.071 10.525 0.247 -0.0531 0.5675 -0.3337 48563TIP3 H155752 7.065 10.443 0.197 -0.3812 2.2141 -3.2428 48563TIP3 H255753 6.986 10.535 0.288 0.5067 -1.2683 1.4025 48564TIP3 OH255754 5.217 1.644 1.130 0.5331 -0.4084 -0.1141 48564TIP3 H155755 5.235 1.609 1.217 1.2628 -1.1202 -0.5426 48564TIP3 H255756 5.171 1.572 1.085 2.0110 -0.8366 -0.9886 48565TIP3 OH255757 3.323 0.652 0.225 -0.6453 0.1477 -0.0540 48565TIP3 H155758 3.288 0.570 0.258 1.1394 -0.0416 1.5887 48565TIP3 H255759 3.338 0.705 0.304 4.1918 -0.4818 -0.2383 48566TIP3 OH255760 10.281 5.556 2.733 0.3703 -0.2735 0.0125 48566TIP3 H155761 10.303 5.491 2.666 0.6208 -0.2157 0.0384 48566TIP3 H255762 10.312 5.517 2.815 -0.9601 -0.8628 0.2686 48567TIP3 OH255763 6.839 3.905 21.319 -0.4406 -0.6992 -0.2300 48567TIP3 H155764 6.745 3.912 21.303 -0.3829 -0.8930 -0.6721 48567TIP3 H255765 6.863 3.818 21.286 -0.1380 -0.7232 0.0429 48568TIP3 OH255766 10.824 9.090 21.523 -0.2811 -0.0884 -0.4110 48568TIP3 H155767 10.852 9.090 21.432 -1.2413 -0.7122 -0.7200 48568TIP3 H255768 10.762 9.163 21.530 -2.8975 -2.1177 -1.1589 48569TIP3 OH255769 1.504 1.294 0.107 0.0059 0.2238 -0.5422 48569TIP3 H155770 1.511 1.390 0.108 -0.6762 0.2858 -0.9156 48569TIP3 H255771 1.411 1.277 0.095 -0.1183 -0.5011 1.0963 48570TIP3 OH255772 10.764 0.289 20.723 0.4406 0.3763 0.5910 48570TIP3 H155773 10.704 0.249 20.660 -1.1538 1.7037 1.1781 48570TIP3 H255774 10.751 0.238 20.803 -0.1936 0.8573 0.8085 48571TIP3 OH255775 5.728 3.857 0.178 -0.0213 0.3511 -1.2746 48571TIP3 H155776 5.666 3.901 0.236 0.2180 0.1800 -0.8843 48571TIP3 H255777 5.689 3.863 0.091 -1.1561 -0.7605 -0.8730 48572TIP3 OH255778 1.012 6.453 18.429 -0.3695 0.4937 -0.0183 48572TIP3 H155779 1.078 6.390 18.456 -0.7968 -0.3439 -0.8865 48572TIP3 H255780 0.950 6.403 18.376 0.1812 1.9249 -2.1785 48573TIP3 OH255781 7.740 3.741 2.339 0.3517 -0.7610 -0.0989 48573TIP3 H155782 7.773 3.712 2.254 1.2048 0.4706 -0.2092 48573TIP3 H255783 7.818 3.740 2.396 0.6261 1.9316 -0.2922 48574TIP3 OH255784 5.335 5.679 4.133 -0.2939 -0.6587 0.0769 48574TIP3 H155785 5.335 5.720 4.047 -1.1046 2.7367 1.5288 48574TIP3 H255786 5.244 5.654 4.148 -0.8666 1.6970 1.0714 48575TIP3 OH255787 4.482 0.852 19.880 0.3767 0.7272 0.0433 48575TIP3 H155788 4.464 0.934 19.833 0.5213 2.5514 2.9457 48575TIP3 H255789 4.556 0.872 19.937 -1.0167 -0.6571 2.5265 48576TIP3 OH255790 1.583 2.500 2.187 0.3003 0.4210 0.0560 48576TIP3 H155791 1.649 2.500 2.256 0.0404 -1.5313 0.3612 48576TIP3 H255792 1.600 2.421 2.137 -0.6121 0.8976 -1.0543 48577TIP3 OH255793 1.348 0.354 20.377 -0.1852 1.2041 -0.0114 48577TIP3 H155794 1.436 0.390 20.390 0.4165 0.0562 -0.6860 48577TIP3 H255795 1.319 0.329 20.465 1.4422 -1.1771 -0.0608 48578TIP3 OH255796 0.149 0.442 19.218 0.0757 0.1489 -0.2920 48578TIP3 H155797 0.123 0.376 19.154 0.0080 0.2602 -0.3793 48578TIP3 H255798 0.239 0.465 19.194 0.0737 0.1413 -0.3065 48579TIP3 OH255799 7.954 9.436 1.112 -0.0869 0.3137 0.0128 48579TIP3 H155800 8.023 9.438 1.178 0.1332 0.9147 -0.2260 48579TIP3 H255801 7.921 9.346 1.113 0.4158 0.1342 0.4210 48580TIP3 OH255802 3.979 3.818 19.535 -0.2167 -0.1902 0.3662 48580TIP3 H155803 3.966 3.769 19.454 -1.2005 -1.9472 1.5491 48580TIP3 H255804 4.061 3.866 19.520 -0.3688 -0.4637 -1.6452 48581TIP3 OH255805 9.460 4.342 0.821 -0.0857 -0.4357 -0.4568 48581TIP3 H155806 9.539 4.301 0.856 -0.0671 -0.3215 -0.3640 48581TIP3 H255807 9.398 4.270 0.811 -0.3006 -0.3736 0.3937 48582TIP3 OH255808 6.834 0.515 2.279 -0.3098 -0.2889 -0.1435 48582TIP3 H155809 6.868 0.427 2.263 -0.5754 -0.3815 -0.2042 48582TIP3 H255810 6.799 0.512 2.368 -0.8368 -0.4115 -0.3513 48583TIP3 OH255811 9.079 5.633 3.435 0.2223 0.2702 -0.3377 48583TIP3 H155812 9.006 5.659 3.490 0.8533 -0.5294 0.9113 48583TIP3 H255813 9.040 5.573 3.370 -0.6467 1.7751 -1.2612 48584TIP3 OH255814 4.505 8.385 20.547 -0.0479 0.0216 -0.1270 48584TIP3 H155815 4.548 8.469 20.532 -0.3702 0.2333 0.1161 48584TIP3 H255816 4.467 8.393 20.634 -2.6765 0.7799 -1.2445 48585TIP3 OH255817 9.945 3.103 3.451 -0.0532 -0.1521 -0.0585 48585TIP3 H155818 9.908 3.180 3.494 -1.1349 -0.2590 -0.7638 48585TIP3 H255819 10.005 3.066 3.516 -1.4630 -0.1647 1.2873 48586TIP3 OH255820 5.660 6.360 19.719 -0.3134 0.7058 -0.4906 48586TIP3 H155821 5.726 6.320 19.775 -0.1145 0.0166 -1.1991 48586TIP3 H255822 5.579 6.354 19.769 -0.1119 0.2247 -0.2181 48587TIP3 OH255823 8.954 4.459 20.596 0.4561 -0.7382 0.3894 48587TIP3 H155824 8.956 4.515 20.674 -0.6625 -1.3331 0.8752 48587TIP3 H255825 8.879 4.490 20.545 -0.1754 -1.7488 0.6631 48588TIP3 OH255826 10.484 6.675 1.458 0.0936 -0.0310 1.0613 48588TIP3 H155827 10.505 6.766 1.433 -1.1456 0.0602 0.2441 48588TIP3 H255828 10.519 6.623 1.386 -2.4705 0.1398 -0.4329 48589TIP3 OH255829 1.597 7.412 20.188 -0.9917 0.3421 0.7833 48589TIP3 H155830 1.561 7.326 20.210 -2.3820 0.5176 -0.6530 48589TIP3 H255831 1.523 7.461 20.153 0.0400 1.7413 0.4679 48590TIP3 OH255832 5.443 2.296 21.025 -0.5220 0.1962 -0.4826 48590TIP3 H155833 5.501 2.367 21.051 -0.0575 -0.7965 1.3952 48590TIP3 H255834 5.413 2.320 20.937 2.3764 0.9758 -1.3831 48591TIP3 OH255835 9.617 0.559 19.768 0.1817 0.6433 0.0110 48591TIP3 H155836 9.556 0.486 19.760 0.0770 0.6612 0.6539 48591TIP3 H255837 9.697 0.520 19.802 0.1532 0.8176 0.2757 48592TIP3 OH255838 10.197 2.035 19.961 0.2769 0.1089 0.3013 48592TIP3 H155839 10.208 2.129 19.948 1.2051 -0.1597 -0.9363 48592TIP3 H255840 10.109 2.017 19.927 1.4349 -0.0342 -2.9229 48593TIP3 OH255841 6.152 10.606 19.299 0.2982 -0.0690 -0.1703 48593TIP3 H155842 6.096 10.564 19.233 -0.4860 2.2696 -1.1004 48593TIP3 H255843 6.121 10.571 19.382 -1.2497 -0.3238 -0.8074 48594TIP3 OH255844 10.039 2.750 21.194 0.2405 0.1972 0.7601 48594TIP3 H155845 10.077 2.733 21.108 0.0125 0.2154 0.6549 48594TIP3 H255846 9.965 2.690 21.201 0.8862 -0.5457 1.3759 48595TIP3 OH255847 9.497 9.024 2.259 -0.2065 -0.4043 -0.0074 48595TIP3 H155848 9.414 9.047 2.301 -0.8287 0.1411 -1.4659 48595TIP3 H255849 9.514 8.934 2.288 -3.0555 -1.8214 -2.1889 48596TIP3 OH255850 3.776 10.715 19.431 -0.4437 0.0835 -0.3715 48596TIP3 H155851 3.858 10.750 19.397 1.2971 -2.4837 0.8649 48596TIP3 H255852 3.720 10.704 19.355 -0.0477 2.7486 -1.1266 48597TIP3 OH255853 0.676 7.625 1.766 0.3021 0.4315 0.2038 48597TIP3 H155854 0.766 7.592 1.759 0.0931 -0.2447 0.6612 48597TIP3 H255855 0.674 7.674 1.848 -0.0704 -0.5795 0.7991 48598TIP3 OH255856 11.095 10.582 22.337 0.4892 0.7280 -0.1689 48598TIP3 H155857 11.134 10.546 22.417 0.0174 0.8544 0.1285 48598TIP3 H255858 11.108 10.515 22.271 -1.2957 -0.4795 0.6245 48599TIP3 OH255859 5.695 0.569 1.232 -0.8101 0.1188 -0.5313 48599TIP3 H155860 5.668 0.533 1.317 1.6466 -0.2060 0.1828 48599TIP3 H255861 5.719 0.493 1.180 -0.2859 0.4394 -0.7676 48600TIP3 OH255862 8.728 4.785 21.010 -0.1673 0.0561 -0.8801 48600TIP3 H155863 8.707 4.755 21.099 -0.4387 -0.3435 -1.0728 48600TIP3 H255864 8.699 4.876 21.008 0.8140 0.4032 -0.2282 48601TIP3 OH255865 4.799 4.573 20.480 -0.1297 0.6765 -0.3691 48601TIP3 H155866 4.743 4.504 20.516 1.1662 -0.3600 -0.2858 48601TIP3 H255867 4.777 4.651 20.531 -1.1205 0.1661 0.0029 48602TIP3 OH255868 8.983 11.206 0.072 0.4541 0.0978 0.7316 48602TIP3 H155869 9.046 11.276 0.089 -0.0951 0.6893 0.3979 48602TIP3 H255870 9.024 11.153 0.004 1.2553 -0.4204 1.5981 48603TIP3 OH255871 10.520 11.250 0.042 0.4054 0.2345 -0.3297 48603TIP3 H155872 10.550 11.265 -0.047 0.6015 -0.7117 -0.4349 48603TIP3 H255873 10.514 11.154 0.050 -0.0217 0.3173 0.5295 48604TIP3 OH255874 1.539 0.315 2.047 -0.3390 -0.9384 0.4238 48604TIP3 H155875 1.591 0.372 1.989 1.6736 -1.5450 1.5506 48604TIP3 H255876 1.524 0.368 2.125 -1.3369 -0.8163 0.1578 48605TIP3 OH255877 1.444 4.261 18.997 0.0229 0.3216 -0.2712 48605TIP3 H155878 1.372 4.325 18.998 0.5942 0.9862 1.3729 48605TIP3 H255879 1.413 4.192 18.938 -1.1861 1.4449 -1.0326 48606TIP3 OH255880 10.088 0.574 0.353 -0.1295 -0.0426 -0.1011 48606TIP3 H155881 10.147 0.628 0.301 -0.4017 -0.0184 -0.3861 48606TIP3 H255882 10.072 0.497 0.299 1.0940 -0.9247 0.7247 48607TIP3 OH255883 8.203 2.718 22.090 -0.2598 0.3789 0.5689 48607TIP3 H155884 8.214 2.665 22.169 -0.3641 -1.0599 -0.3282 48607TIP3 H255885 8.290 2.753 22.071 0.0014 -0.1846 0.7152 48608TIP3 OH255886 5.342 3.672 21.265 -0.6656 -0.0258 0.1460 48608TIP3 H155887 5.369 3.581 21.276 0.0885 0.1007 -0.5707 48608TIP3 H255888 5.247 3.671 21.275 -0.6986 -0.9430 -0.2001 48609TIP3 OH255889 6.452 11.396 1.647 0.1832 -0.5009 -0.3057 48609TIP3 H155890 6.522 11.332 1.653 0.6480 -0.0969 -1.1763 48609TIP3 H255891 6.474 11.463 1.711 2.0628 0.9674 -2.3215 48610TIP3 OH255892 10.543 4.177 0.811 -0.1340 -0.1235 -0.3033 48610TIP3 H155893 10.594 4.209 0.885 1.2809 -0.7418 -0.9882 48610TIP3 H255894 10.501 4.098 0.843 2.4529 -1.8147 -0.8161 48611TIP3 OH255895 3.188 7.104 22.335 -0.0630 0.6504 0.4199 48611TIP3 H155896 3.262 7.144 22.288 -1.0810 1.0837 -0.8631 48611TIP3 H255897 3.115 7.109 22.274 -0.8695 -0.9075 1.1907 48612TIP3 OH255898 0.394 1.454 3.085 -0.2166 -0.2436 0.3899 48612TIP3 H155899 0.364 1.544 3.097 2.2166 0.6296 0.4296 48612TIP3 H255900 0.425 1.427 3.172 3.0724 0.5279 -0.4037 48613TIP3 OH255901 5.872 2.302 1.648 -0.0936 -0.0994 0.1301 48613TIP3 H155902 5.937 2.231 1.643 1.1176 1.0242 -0.5920 48613TIP3 H255903 5.853 2.324 1.557 -0.9774 0.0771 0.3401 48614TIP3 OH255904 8.682 6.302 21.869 -0.1467 -0.1525 -0.2923 48614TIP3 H155905 8.683 6.370 21.801 1.4377 0.6663 0.4785 48614TIP3 H255906 8.703 6.221 21.823 -1.1997 0.0153 -1.0917 48615TIP3 OH255907 4.353 6.848 2.512 0.5082 -0.4867 -0.0404 48615TIP3 H155908 4.318 6.879 2.429 -0.0031 -2.4573 -0.6110 48615TIP3 H255909 4.279 6.856 2.573 1.1597 1.8958 0.5525 48616TIP3 OH255910 0.209 4.015 0.300 -0.2669 0.1187 -0.1387 48616TIP3 H155911 0.148 3.982 0.234 -2.0227 0.7489 1.0781 48616TIP3 H255912 0.224 4.106 0.275 2.4358 -0.7215 -1.9715 48617TIP3 OH255913 10.849 10.353 22.006 -0.4216 0.2857 -0.8296 48617TIP3 H155914 10.766 10.383 21.970 -0.9431 -0.2179 -0.0531 48617TIP3 H255915 10.840 10.258 22.012 0.8376 0.0320 -2.3013 48618TIP3 OH255916 2.384 6.315 18.419 0.2029 -0.2036 -0.3850 48618TIP3 H155917 2.322 6.351 18.483 -1.3213 -1.8140 -0.9027 48618TIP3 H255918 2.430 6.245 18.466 -1.0140 -1.4806 -1.0387 48619TIP3 OH255919 3.545 7.137 20.673 0.1731 -0.3564 -0.3555 48619TIP3 H155920 3.561 7.167 20.584 0.5620 -0.6821 -0.3990 48619TIP3 H255921 3.566 7.212 20.728 -1.2920 0.2697 -0.6024 48620TIP3 OH255922 0.087 8.120 19.141 -0.3951 -0.5812 0.2425 48620TIP3 H155923 0.036 8.201 19.151 -0.1553 -0.3245 -0.5445 48620TIP3 H255924 0.120 8.102 19.229 -1.0622 -0.2349 0.5764 48621TIP3 OH255925 3.603 9.196 20.857 0.1327 0.1568 -0.2542 48621TIP3 H155926 3.635 9.266 20.800 0.6880 -0.7489 -1.0967 48621TIP3 H255927 3.679 9.173 20.911 0.2580 -0.4860 -0.6991 48622TIP3 OH255928 10.816 0.883 3.346 0.5563 0.1961 -0.6837 48622TIP3 H155929 10.855 0.957 3.392 1.2711 -0.2585 -0.5442 48622TIP3 H255930 10.749 0.850 3.405 0.0495 0.8810 -0.8550 48623TIP3 OH255931 2.315 2.530 21.853 0.1339 -0.0881 0.5410 48623TIP3 H155932 2.352 2.477 21.924 0.3716 -1.8857 -0.8616 48623TIP3 H255933 2.221 2.518 21.862 0.2091 -1.7311 -0.4177 48624TIP3 OH255934 5.537 5.910 20.049 0.0540 -0.1178 -0.2774 48624TIP3 H155935 5.595 5.847 20.007 0.1665 -2.6080 3.1752 48624TIP3 H255936 5.449 5.874 20.037 -0.1895 0.5725 -0.6174 48625TIP3 OH255937 8.985 6.906 20.363 0.3956 0.4942 -0.1984 48625TIP3 H155938 9.070 6.930 20.325 1.1997 -2.0358 -0.1547 48625TIP3 H255939 8.940 6.858 20.293 -1.8909 3.3376 -0.8932 48626TIP3 OH255940 0.233 10.385 21.381 0.3666 -0.2789 0.1978 48626TIP3 H155941 0.154 10.432 21.407 1.2077 1.2935 0.0324 48626TIP3 H255942 0.201 10.299 21.352 -1.4841 0.8626 -1.4150 48627TIP3 OH255943 10.572 8.007 2.835 -0.1522 -0.1586 0.3825 48627TIP3 H155944 10.501 8.041 2.890 0.2697 -1.7857 2.0460 48627TIP3 H255945 10.533 7.934 2.787 0.2768 -0.8364 1.0405 48628TIP3 OH255946 6.856 9.632 21.356 -0.0632 -0.3598 -0.4205 48628TIP3 H155947 6.774 9.666 21.391 -0.6208 -1.7176 -0.3892 48628TIP3 H255948 6.906 9.606 21.433 -0.1992 -0.8811 -0.5094 48629TIP3 OH255949 10.640 4.286 22.385 -0.4466 -0.0389 -0.4106 48629TIP3 H155950 10.640 4.364 22.441 0.0678 -0.1835 -0.1975 48629TIP3 H255951 10.639 4.320 22.296 1.1699 0.2654 -0.3496 48630TIP3 OH255952 9.639 7.211 21.321 0.2460 0.0519 0.3579 48630TIP3 H155953 9.633 7.184 21.412 -2.1672 -0.8571 -0.0043 48630TIP3 H255954 9.548 7.218 21.291 0.9535 0.5861 -1.9057 48631TIP3 OH255955 0.360 4.183 2.604 0.3825 0.8282 0.3684 48631TIP3 H155956 0.398 4.270 2.610 -1.0702 1.4188 1.3382 48631TIP3 H255957 0.351 4.153 2.695 -1.4979 0.7517 0.1972 48632TIP3 OH255958 2.436 10.282 19.818 0.3974 0.5411 0.2345 48632TIP3 H155959 2.521 10.238 19.814 0.5037 0.6859 0.7940 48632TIP3 H255960 2.379 10.229 19.762 0.2634 -0.8685 1.6527 48633TIP3 OH255961 1.001 9.370 1.605 -0.2482 0.0282 -0.3853 48633TIP3 H155962 0.917 9.386 1.648 -0.9031 -1.0624 -1.2403 48633TIP3 H255963 1.007 9.438 1.538 -0.9509 -0.5615 -1.0454 48634TIP3 OH255964 6.445 1.225 2.286 -0.0170 0.7196 0.0243 48634TIP3 H155965 6.398 1.196 2.208 -0.0570 0.6731 0.0660 48634TIP3 H255966 6.377 1.249 2.349 -0.0099 -0.4968 0.5278 48635TIP3 OH255967 5.609 8.152 20.869 0.3095 0.2685 0.3948 48635TIP3 H155968 5.540 8.203 20.828 -0.2713 -1.3304 -0.7083 48635TIP3 H255969 5.573 8.064 20.877 2.2107 -0.6184 -0.2144 48636TIP3 OH255970 5.126 3.811 3.607 -0.3106 0.3393 0.0801 48636TIP3 H155971 5.175 3.890 3.582 -0.2355 0.0986 -0.5387 48636TIP3 H255972 5.075 3.789 3.530 0.3268 -0.7242 -0.0584 48637TIP3 OH255973 4.846 0.836 0.302 -0.2149 -0.5093 -0.3774 48637TIP3 H155974 4.793 0.766 0.264 0.7616 -2.5862 1.8238 48637TIP3 H255975 4.785 0.884 0.358 -0.6275 -0.2884 -0.9954 48638TIP3 OH255976 2.663 11.260 19.846 -0.1141 -0.1373 0.7646 48638TIP3 H155977 2.739 11.317 19.837 0.4782 -1.1181 -1.2384 48638TIP3 H255978 2.695 11.184 19.894 -0.1789 0.0055 1.0354 48639TIP3 OH255979 0.048 5.022 1.891 0.5067 0.3235 0.1110 48639TIP3 H155980 0.080 4.979 1.970 1.1732 -0.0928 -0.3755 48639TIP3 H255981 0.114 5.089 1.872 0.2115 0.6023 0.0567 48640TIP3 OH255982 7.337 10.524 21.343 -0.3890 0.4356 -0.5859 48640TIP3 H155983 7.285 10.526 21.423 1.9223 -0.0179 1.0249 48640TIP3 H255984 7.304 10.449 21.294 -2.4376 1.2435 -0.5586 48641TIP3 OH255985 0.413 1.006 20.276 0.2523 0.1919 0.0894 48641TIP3 H155986 0.439 0.942 20.210 0.4827 -0.2954 0.6462 48641TIP3 H255987 0.321 0.988 20.294 0.5943 -0.7265 1.0457 48642TIP3 OH255988 1.809 1.916 2.614 -0.5774 0.0479 -0.4031 48642TIP3 H155989 1.715 1.921 2.597 -0.5221 -2.7878 -2.2041 48642TIP3 H255990 1.847 1.881 2.534 1.7280 -0.9777 1.0072 48643TIP3 OH255991 0.053 5.574 21.844 0.0709 -0.2836 0.0218 48643TIP3 H155992 0.008 5.544 21.765 -0.1522 0.3778 -0.1018 48643TIP3 H255993 -0.009 5.633 21.887 -0.3002 -1.5592 1.3340 48644TIP3 OH255994 8.807 11.320 19.968 0.5112 0.0069 0.0560 48644TIP3 H155995 8.880 11.351 19.914 -0.1720 0.4093 -0.6404 48644TIP3 H255996 8.731 11.321 19.910 -0.0541 -0.4470 0.7662 48645TIP3 OH255997 1.156 3.167 20.832 0.6892 0.4812 0.0208 48645TIP3 H155998 1.116 3.246 20.799 -0.5947 -0.7503 -1.5170 48645TIP3 H255999 1.100 3.096 20.801 1.7217 -1.0484 1.4224 48646TIP3 OH256000 5.098 10.038 19.677 -0.0262 -0.6462 0.0990 48646TIP3 H156001 5.039 10.100 19.635 0.0559 -0.4914 0.2108 48646TIP3 H256002 5.044 9.961 19.693 0.3953 -1.4249 -1.9569 48647TIP3 OH256003 8.293 2.620 1.063 0.2490 -0.2063 -0.3266 48647TIP3 H156004 8.225 2.581 1.009 -0.6764 -1.3389 1.5684 48647TIP3 H256005 8.373 2.614 1.010 -0.4888 -1.8141 -1.3198 48648TIP3 OH256006 10.761 8.476 1.239 0.4031 0.8245 0.1913 48648TIP3 H156007 10.750 8.401 1.297 -0.6435 0.5186 -0.3765 48648TIP3 H256008 10.698 8.541 1.272 -1.7515 -0.1149 -1.7703 48649TIP3 OH256009 8.482 8.985 3.117 0.3342 0.0833 1.0270 48649TIP3 H156010 8.430 8.965 3.039 0.6226 1.5882 0.4083 48649TIP3 H256011 8.459 8.916 3.180 -3.0747 1.1149 1.1098 48650TIP3 OH256012 6.390 2.681 19.652 -0.6558 0.0087 -0.4343 48650TIP3 H156013 6.476 2.722 19.661 -0.7159 0.2262 -0.8343 48650TIP3 H256014 6.390 2.609 19.716 -0.3672 0.3254 -0.0804 48651TIP3 OH256015 9.351 1.511 20.373 -0.5257 0.1081 -0.1571 48651TIP3 H156016 9.378 1.555 20.293 1.3424 -1.1134 -0.2620 48651TIP3 H256017 9.428 1.517 20.430 -1.2355 -0.5165 0.8972 48652TIP3 OH256018 10.503 0.610 2.354 -0.1319 -0.3877 -0.3616 48652TIP3 H156019 10.462 0.528 2.382 -1.2113 0.2977 0.1338 48652TIP3 H256020 10.582 0.617 2.407 -0.9738 -0.2286 0.9194 48653TIP3 OH256021 1.974 3.660 1.735 -0.0480 0.5420 0.0769 48653TIP3 H156022 2.062 3.632 1.760 -0.1424 -1.2852 -1.4695 48653TIP3 H256023 1.979 3.675 1.641 -1.6405 -0.6420 -0.2339 48654TIP3 OH256024 3.404 9.550 20.940 -0.2325 0.4139 -0.2296 48654TIP3 H156025 3.458 9.550 20.861 0.0711 -0.7216 -0.0424 48654TIP3 H256026 3.384 9.457 20.956 -3.3885 0.8566 -1.0412 48655TIP3 OH256027 3.664 7.455 0.199 -0.0650 -0.3627 -0.2967 48655TIP3 H156028 3.638 7.363 0.199 2.9475 -1.3234 0.0470 48655TIP3 H256029 3.693 7.473 0.110 0.3181 -0.0591 -0.1171 48656TIP3 OH256030 10.327 5.826 18.989 -0.6106 -0.0801 0.1486 48656TIP3 H156031 10.418 5.833 19.016 -0.0419 -2.0182 -1.0309 48656TIP3 H256032 10.331 5.809 18.895 -2.0922 -1.7038 0.3230 48657TIP3 OH256033 7.410 11.266 18.765 0.1221 -0.2138 0.2493 48657TIP3 H156034 7.359 11.346 18.752 0.9843 0.1722 -0.8979 48657TIP3 H256035 7.434 11.238 18.677 2.3448 -0.0852 0.7530 48658TIP3 OH256036 0.418 6.962 2.143 0.0283 0.0530 -0.8156 48658TIP3 H156037 0.374 6.883 2.112 -0.5442 0.4309 -0.9724 48658TIP3 H256038 0.504 6.959 2.101 0.5758 -1.2289 0.3066 48659TIP3 OH256039 4.963 10.475 20.963 -0.2888 -0.0855 0.5218 48659TIP3 H156040 5.018 10.436 20.894 0.0347 0.6745 0.3340 48659TIP3 H256041 5.023 10.531 21.012 -0.7290 0.1302 0.8198 48660TIP3 OH256042 6.716 5.074 3.644 0.1985 0.0205 -0.0394 48660TIP3 H156043 6.751 4.988 3.620 0.8416 0.7054 -1.6488 48660TIP3 H256044 6.629 5.055 3.679 0.4349 -1.3015 -0.1082 48661TIP3 OH256045 6.212 9.936 21.965 0.6704 0.5153 0.0395 48661TIP3 H156046 6.156 10.003 22.004 1.8546 1.9642 -0.6511 48661TIP3 H256047 6.162 9.905 21.889 0.2352 0.8159 0.1947 48662TIP3 OH256048 10.464 5.645 1.423 -0.1653 -0.5117 -0.6356 48662TIP3 H156049 10.495 5.692 1.346 -0.7762 0.1047 -0.5223 48662TIP3 H256050 10.525 5.573 1.435 0.2758 -0.2544 -1.3429 48663TIP3 OH256051 9.753 2.596 3.403 -0.1277 0.2110 0.3138 48663TIP3 H156052 9.769 2.670 3.345 2.2167 -1.1797 -0.9614 48663TIP3 H256053 9.729 2.524 3.344 -1.3486 -0.3550 1.4395 48664TIP3 OH256054 2.167 4.003 20.069 -0.0659 0.3667 0.2404 48664TIP3 H156055 2.088 4.055 20.082 0.4867 1.3125 -0.0748 48664TIP3 H256056 2.219 4.018 20.148 -0.6712 -1.1613 0.9691 48665TIP3 OH256057 5.409 0.275 20.859 0.0072 -0.0533 -0.1885 48665TIP3 H156058 5.407 0.370 20.872 0.6596 -0.0248 -0.2337 48665TIP3 H256059 5.460 0.242 20.933 -1.0962 -0.4844 0.4021 48666TIP3 OH256060 0.857 8.900 2.841 0.1078 0.2960 0.1039 48666TIP3 H156061 0.879 8.856 2.758 -0.1251 3.7394 -1.9759 48666TIP3 H256062 0.863 8.831 2.907 0.2368 -2.6823 -2.7564 48667TIP3 OH256063 6.527 4.843 0.722 -0.4123 -0.0082 0.1347 48667TIP3 H156064 6.525 4.827 0.816 -1.4270 -0.3070 0.0746 48667TIP3 H256065 6.437 4.866 0.699 -0.1591 0.1684 -0.7475 48668TIP3 OH256066 8.276 11.071 19.486 0.4090 -0.4283 -0.0306 48668TIP3 H156067 8.255 11.046 19.576 1.7645 0.8241 0.6674 48668TIP3 H256068 8.221 11.148 19.469 0.1393 -0.6748 -0.2931 48669TIP3 OH256069 8.137 3.827 0.872 -0.3770 0.3566 -0.5141 48669TIP3 H156070 8.158 3.917 0.897 -2.8817 0.7066 0.5965 48669TIP3 H256071 8.047 3.832 0.841 0.5322 -1.2191 -3.7989 48670TIP3 OH256072 8.422 4.844 3.896 -0.0242 -0.5321 -0.0909 48670TIP3 H156073 8.505 4.875 3.860 0.4338 -1.2692 0.3194 48670TIP3 H256074 8.443 4.760 3.936 -0.5867 0.0973 1.6130 48671TIP3 OH256075 4.606 4.267 21.037 0.2896 0.2227 0.0268 48671TIP3 H156076 4.636 4.358 21.046 1.0954 -0.0463 0.1348 48671TIP3 H256077 4.653 4.220 21.105 0.4680 -0.4230 -0.5383 48672TIP3 OH256078 0.678 3.341 21.801 0.0128 -0.0914 0.5805 48672TIP3 H156079 0.701 3.269 21.742 -0.0118 0.0649 0.3817 48672TIP3 H256080 0.683 3.420 21.747 -1.6177 -0.1091 0.3776 48673TIP3 OH256081 0.353 7.268 22.089 0.1420 0.0028 -0.4081 48673TIP3 H156082 0.266 7.309 22.087 0.4294 0.6876 0.5710 48673TIP3 H256083 0.395 7.305 22.166 1.5938 0.2660 -1.2863 48674TIP3 OH256084 1.878 8.254 20.402 0.2862 0.4605 -0.2134 48674TIP3 H156085 1.849 8.166 20.426 -0.2718 1.1371 1.7990 48674TIP3 H256086 1.889 8.300 20.485 0.2964 2.3890 -1.1969 48675TIP3 OH256087 9.492 0.417 22.217 0.2317 0.5810 -0.7430 48675TIP3 H156088 9.520 0.496 22.263 -0.7192 0.3541 0.2595 48675TIP3 H256089 9.555 0.350 22.244 0.6828 0.8362 -1.1295 48676TIP3 OH256090 10.179 0.284 1.855 -0.1964 0.1481 -0.3279 48676TIP3 H156091 10.195 0.236 1.936 0.1225 0.9562 0.0947 48676TIP3 H256092 10.252 0.345 1.848 -1.5903 1.9695 0.1779 48677TIP3 OH256093 0.108 1.130 20.938 -0.3094 -0.0786 0.2322 48677TIP3 H156094 0.111 1.147 20.844 -0.3782 -0.6999 0.1120 48677TIP3 H256095 0.195 1.153 20.970 -0.7907 1.7732 0.3155 48678TIP3 OH256096 5.952 0.938 2.040 -0.3260 -0.3487 0.0166 48678TIP3 H156097 6.025 0.879 2.026 1.4647 2.0987 -1.7326 48678TIP3 H256098 5.885 0.909 1.979 0.3950 -0.7532 -0.5931 48679TIP3 OH256099 10.960 5.907 21.175 -0.0107 -0.7165 0.8243 48679TIP3 H156100 10.986 5.970 21.108 1.1367 1.3834 3.0729 48679TIP3 H256101 10.876 5.939 21.207 0.7611 -0.0201 2.2460 48680TIP3 OH256102 8.053 10.647 2.079 0.9098 0.0386 -0.2296 48680TIP3 H156103 8.130 10.591 2.085 -0.5276 -2.0767 -0.3117 48680TIP3 H256104 8.011 10.639 2.165 1.1230 1.7623 0.0693 48681TIP3 OH256105 8.338 10.405 4.013 0.2420 -0.6756 -0.2696 48681TIP3 H156106 8.358 10.379 3.923 -0.9062 -0.2248 -0.6760 48681TIP3 H256107 8.424 10.414 4.055 0.8408 0.0960 -1.5958 48682TIP3 OH256108 5.017 2.898 19.139 0.5073 0.0764 -0.0916 48682TIP3 H156109 4.967 2.975 19.111 1.7894 1.0688 0.2670 48682TIP3 H256110 4.994 2.831 19.076 -1.1842 0.5268 -0.0052 48683TIP3 OH256111 9.025 5.353 0.586 0.3466 0.2973 -0.2160 48683TIP3 H156112 8.990 5.379 0.502 -0.0089 0.4897 -0.0090 48683TIP3 H256113 9.049 5.435 0.629 -2.1622 0.4442 1.0513 48684TIP3 OH256114 0.603 7.404 1.402 -0.0851 -0.3455 0.2130 48684TIP3 H156115 0.659 7.480 1.414 -1.5212 0.6094 1.1232 48684TIP3 H256116 0.535 7.433 1.341 -2.4676 0.2004 2.9506 48685TIP3 OH256117 10.902 3.351 1.266 0.2592 -0.1449 0.2557 48685TIP3 H156118 10.898 3.446 1.259 1.4014 -0.0867 0.2031 48685TIP3 H256119 10.833 3.319 1.208 0.3758 0.6310 -0.3204 48686TIP3 OH256120 11.282 11.601 20.795 0.4292 0.1788 -0.2637 48686TIP3 H156121 11.300 11.585 20.702 -0.9978 -0.0456 -0.5220 48686TIP3 H256122 11.301 11.518 20.838 0.4283 0.0777 -0.4599 48687TIP3 OH256123 2.017 2.572 19.140 0.0607 -0.6268 0.8703 48687TIP3 H156124 2.041 2.508 19.207 0.7101 -2.0500 -0.6661 48687TIP3 H256125 2.033 2.528 19.057 0.8978 1.6719 -0.2849 48688TIP3 OH256126 6.464 0.366 19.362 0.0134 -0.4557 -0.2655 48688TIP3 H156127 6.391 0.421 19.334 -1.1229 -2.4110 -1.3531 48688TIP3 H256128 6.448 0.351 19.455 -0.0420 0.4488 -0.1178 48689TIP3 OH256129 9.648 0.974 20.761 0.6734 0.4664 0.5080 48689TIP3 H156130 9.741 0.992 20.756 0.8398 -0.7005 -2.7794 48689TIP3 H256131 9.623 0.946 20.673 -2.4943 -0.7190 1.6018 48690TIP3 OH256132 9.608 1.705 3.608 0.4038 -0.0732 -0.3038 48690TIP3 H156133 9.596 1.795 3.639 -0.1127 -0.4524 0.6292 48690TIP3 H256134 9.679 1.671 3.661 -0.5904 -0.7763 0.6231 48691TIP3 OH256135 11.427 7.560 1.957 -0.0820 -0.4978 0.0086 48691TIP3 H156136 11.332 7.553 1.947 0.1473 -2.7513 -1.2899 48691TIP3 H256137 11.451 7.635 1.903 -0.9820 -0.8777 -0.9594 48692TIP3 OH256138 4.020 4.075 3.723 -0.0120 0.2313 -0.1910 48692TIP3 H156139 4.053 4.033 3.644 -0.4609 0.6817 -0.6244 48692TIP3 H256140 4.034 4.010 3.792 -2.2256 -1.3522 -1.1157 48693TIP3 OH256141 0.719 9.786 19.750 0.1330 0.4255 0.0910 48693TIP3 H156142 0.641 9.841 19.756 -0.2153 -0.1721 1.2658 48693TIP3 H256143 0.690 9.709 19.700 0.2069 0.6027 -0.2260 48694TIP3 OH256144 0.158 6.882 21.354 0.4158 0.0474 -0.2167 48694TIP3 H156145 0.074 6.860 21.314 -0.7382 2.2172 0.8618 48694TIP3 H256146 0.221 6.826 21.309 -1.7074 -2.4376 -0.3471 48695TIP3 OH256147 2.253 10.838 22.413 0.1939 -0.1792 -0.0988 48695TIP3 H156148 2.187 10.811 22.349 -2.0953 3.0242 0.6181 48695TIP3 H256149 2.218 10.809 22.497 1.1596 -0.8683 0.0836 48696TIP3 OH256150 2.444 3.854 18.862 0.2097 -0.5481 1.2062 48696TIP3 H156151 2.355 3.835 18.835 -0.1653 1.6604 0.6571 48696TIP3 H256152 2.476 3.917 18.798 0.6022 2.0565 3.7479 48697TIP3 OH256153 5.933 6.178 21.768 -0.3992 0.4860 0.0498 48697TIP3 H156154 5.898 6.174 21.858 1.0708 -0.4035 0.6192 48697TIP3 H256155 6.008 6.120 21.770 -0.5932 0.1307 -1.9053 48698TIP3 OH256156 9.912 5.552 1.958 -0.3144 -0.5853 -0.3299 48698TIP3 H156157 9.843 5.616 1.978 0.3501 0.0445 0.0380 48698TIP3 H256158 9.973 5.560 2.032 0.4900 -0.6365 -0.9732 48699TIP3 OH256159 3.756 8.347 21.429 -0.1614 -0.1589 -0.0576 48699TIP3 H156160 3.769 8.256 21.456 -0.9988 -0.6717 -1.2931 48699TIP3 H256161 3.703 8.386 21.499 -1.0881 -1.0580 -0.2345 48700TIP3 OH256162 2.877 3.108 1.223 -0.4842 -0.4548 0.2493 48700TIP3 H156163 2.856 3.180 1.163 -0.8200 -1.4030 -0.7943 48700TIP3 H256164 2.972 3.099 1.216 -0.4350 -0.0914 0.4156 48701TIP3 OH256165 0.860 3.368 1.522 0.4086 0.7007 0.0545 48701TIP3 H156166 0.951 3.399 1.526 1.0125 -0.8569 -0.6636 48701TIP3 H256167 0.838 3.370 1.429 -0.0683 0.4723 0.1627 48702TIP3 OH256168 3.989 6.747 0.774 -0.4673 -0.5940 0.7069 48702TIP3 H156169 3.936 6.766 0.852 1.1252 1.5315 1.3785 48702TIP3 H256170 3.976 6.824 0.718 -0.7277 -1.6049 -0.6674 48703TIP3 OH256171 7.631 6.056 2.160 -0.3099 -0.4948 -0.5950 48703TIP3 H156172 7.720 6.033 2.186 -0.0820 3.4214 3.1403 48703TIP3 H256173 7.642 6.121 2.090 -0.1736 0.2233 0.0828 48704TIP3 OH256174 1.584 10.731 19.533 -0.5290 -0.2930 -0.5846 48704TIP3 H156175 1.512 10.688 19.579 -0.2232 -0.7549 -0.5293 48704TIP3 H256176 1.638 10.769 19.603 -0.0077 -1.0849 -0.5446 48705TIP3 OH256177 1.743 9.019 20.212 -0.2330 0.3991 0.1248 48705TIP3 H156178 1.817 9.016 20.273 0.9346 -0.8087 -1.2528 48705TIP3 H256179 1.715 8.928 20.204 -3.9045 1.0513 2.8265 48706TIP3 OH256180 9.149 11.512 0.606 0.0691 0.2115 0.1835 48706TIP3 H156181 9.233 11.558 0.608 1.2020 -1.5978 -1.3711 48706TIP3 H256182 9.139 11.477 0.695 1.2269 0.0636 0.2755 48707TIP3 OH256183 10.687 8.283 1.409 -0.3157 -0.3104 0.3937 48707TIP3 H156184 10.749 8.210 1.417 -2.5477 -2.1421 2.3072 48707TIP3 H256185 10.697 8.332 1.491 -1.4219 -0.6512 0.7369 48708TIP3 OH256186 11.275 7.137 0.340 -0.2261 -0.2332 0.5540 48708TIP3 H156187 11.315 7.086 0.410 -0.3487 0.3407 1.0480 48708TIP3 H256188 11.312 7.225 0.350 -1.6958 0.3514 1.1195 48709TIP3 OH256189 1.758 7.839 22.528 -0.2488 0.1083 0.1401 48709TIP3 H156190 1.802 7.904 22.472 0.0386 -0.8946 -0.8169 48709TIP3 H256191 1.783 7.755 22.491 0.9799 -0.6626 2.5207 48710TIP3 OH256192 0.988 6.359 1.669 -0.3580 -0.6502 -0.7118 48710TIP3 H156193 0.918 6.360 1.604 -0.5820 0.7181 -0.4763 48710TIP3 H256194 1.064 6.395 1.623 -0.3997 -0.0959 -0.3593 48711TIP3 OH256195 4.882 1.321 1.035 -0.3748 -0.3176 0.3474 48711TIP3 H156196 4.880 1.411 1.068 -0.0632 -1.3133 3.4977 48711TIP3 H256197 4.942 1.276 1.095 0.6191 -2.3583 -1.9946 48712TIP3 OH256198 0.114 2.505 2.650 -0.4122 -0.4573 -0.4038 48712TIP3 H156199 0.048 2.555 2.603 -1.0674 -1.0370 -0.1251 48712TIP3 H256200 0.172 2.472 2.582 -0.0709 0.5258 -0.6028 48713TIP3 OH256201 5.074 1.058 0.013 0.5319 -0.2881 -0.3904 48713TIP3 H156202 5.131 1.130 -0.014 -0.3258 1.2827 1.7379 48713TIP3 H256203 5.091 1.046 0.106 0.0044 -2.2852 -0.5022 48714TIP3 OH256204 2.781 5.872 2.842 0.3835 0.4138 -0.5801 48714TIP3 H156205 2.867 5.876 2.885 1.3004 -1.7565 -1.9994 48714TIP3 H256206 2.723 5.923 2.898 2.1586 0.2513 1.5394 48715TIP3 OH256207 10.533 8.590 3.323 0.6736 -0.4435 0.3278 48715TIP3 H156208 10.514 8.627 3.409 -0.9904 0.4344 -0.3640 48715TIP3 H256209 10.558 8.665 3.269 -0.0427 -0.7079 -0.4001 48716TIP3 OH256210 1.450 10.655 3.744 -0.3881 0.0833 0.1554 48716TIP3 H156211 1.401 10.600 3.806 -0.1417 0.2759 0.5266 48716TIP3 H256212 1.420 10.744 3.761 -0.9721 0.0497 -0.6221 48717TIP3 OH256213 6.121 8.907 20.964 -0.0575 -0.3954 0.1623 48717TIP3 H156214 6.080 8.821 20.969 -0.2062 -0.2987 0.5907 48717TIP3 H256215 6.075 8.951 20.892 -1.2433 -0.0025 1.1437 48718TIP3 OH256216 4.765 10.616 3.222 -0.2243 -0.5177 0.2349 48718TIP3 H156217 4.689 10.662 3.186 -0.1350 1.3969 2.2880 48718TIP3 H256218 4.810 10.681 3.275 0.2456 -2.7876 2.8831 48719TIP3 OH256219 8.145 6.731 21.073 0.1720 0.3090 -0.5779 48719TIP3 H156220 8.240 6.717 21.073 0.2787 0.6046 1.8867 48719TIP3 H256221 8.129 6.788 21.148 -1.9229 0.7824 -1.2967 48720TIP3 OH256222 10.454 7.181 18.581 -0.1637 -0.0329 0.1134 48720TIP3 H156223 10.363 7.205 18.600 -0.2296 1.5056 -1.8239 48720TIP3 H256224 10.467 7.099 18.628 -2.9715 -0.9896 -0.5759 48721TIP3 OH256225 10.125 6.381 2.138 -0.0766 0.4256 -0.2030 48721TIP3 H156226 10.040 6.373 2.095 -1.2587 0.5730 1.9836 48721TIP3 H256227 10.179 6.314 2.097 -1.9222 -1.1963 -0.1210 48722TIP3 OH256228 5.984 7.146 3.117 -0.0027 -0.0973 -0.2683 48722TIP3 H156229 5.986 7.233 3.156 -0.6563 -0.8645 1.6457 48722TIP3 H256230 5.899 7.141 3.073 0.1450 0.3189 -0.5964 48723TIP3 OH256231 11.420 5.199 0.971 -0.0134 -0.0175 -0.1451 48723TIP3 H156232 11.397 5.207 1.063 0.1143 -1.9251 0.0995 48723TIP3 H256233 11.496 5.257 0.959 -0.1634 0.4022 0.8930 48724TIP3 OH256234 3.737 10.472 2.314 -0.1653 -0.0073 -0.1884 48724TIP3 H156235 3.712 10.424 2.235 0.7252 -0.6444 -0.0934 48724TIP3 H256236 3.795 10.542 2.284 1.9666 -1.5627 0.0741 48725TIP3 OH256237 8.053 9.871 1.813 0.5574 -0.5529 0.4143 48725TIP3 H156238 8.108 9.805 1.855 -0.2160 -0.1151 2.1860 48725TIP3 H256239 7.964 9.837 1.821 0.4264 -0.7979 -1.5649 48726TIP3 OH256240 0.303 8.666 21.577 0.1856 0.4703 0.0556 48726TIP3 H156241 0.310 8.615 21.657 -1.1173 -1.4369 -0.9664 48726TIP3 H256242 0.219 8.711 21.584 -0.8613 -1.1981 -0.9706 48727TIP3 OH256243 4.351 2.994 2.561 -0.3154 0.3347 0.0331 48727TIP3 H156244 4.288 2.942 2.611 -0.2788 0.1241 -0.1373 48727TIP3 H256245 4.363 2.945 2.480 0.0288 0.4042 0.0421 48728TIP3 OH256246 4.436 7.785 0.840 -0.0977 0.1396 0.0073 48728TIP3 H156247 4.483 7.702 0.846 -0.3984 -0.1129 -0.9871 48728TIP3 H256248 4.355 7.770 0.890 0.2527 0.1292 0.5742 48729TIP3 OH256249 7.972 6.130 3.105 -0.2374 -0.5641 -0.0404 48729TIP3 H156250 7.911 6.178 3.162 -0.4628 0.7025 -1.3046 48729TIP3 H256251 7.915 6.074 3.051 -0.2140 -0.1439 -0.5098 48730TIP3 OH256252 9.106 3.033 22.418 0.8240 0.4230 -0.0818 48730TIP3 H156253 9.084 3.071 22.503 1.2371 1.2847 -0.3406 48730TIP3 H256254 9.200 3.048 22.409 1.1877 -1.5142 0.1965 48731TIP3 OH256255 6.893 1.652 2.717 0.2193 -0.4942 -0.3140 48731TIP3 H156256 6.809 1.673 2.759 1.0982 -0.2022 1.3798 48731TIP3 H256257 6.920 1.734 2.675 0.2902 -0.2107 0.2772 48732TIP3 OH256258 2.947 0.610 18.774 -0.1894 -0.3234 -0.3997 48732TIP3 H156259 2.966 0.536 18.717 0.3092 -1.4398 1.1347 48732TIP3 H256260 3.023 0.668 18.765 0.5804 -1.1991 0.1759 48733TIP3 OH256261 3.511 3.646 21.265 0.2250 0.6987 -0.4814 48733TIP3 H156262 3.588 3.631 21.212 -1.0828 -1.9187 -1.8197 48733TIP3 H256263 3.443 3.671 21.203 -0.3152 1.9246 0.5433 48734TIP3 OH256264 9.597 5.581 21.844 -0.3844 0.1103 0.2635 48734TIP3 H156265 9.682 5.625 21.858 -0.8853 0.9368 0.8049 48734TIP3 H256266 9.572 5.549 21.930 -0.8666 0.3237 0.2035 48735TIP3 OH256267 8.301 7.004 1.198 -0.0507 -0.2066 -0.4248 48735TIP3 H156268 8.277 7.082 1.148 0.3572 2.0641 2.6300 48735TIP3 H256269 8.385 7.026 1.238 0.2403 -2.3915 0.3292 48736TIP3 OH256270 2.678 5.922 22.466 0.5725 -0.0154 -0.1411 48736TIP3 H156271 2.724 5.875 22.396 1.2165 0.4549 -0.0441 48736TIP3 H256272 2.746 5.939 22.531 -0.1731 -1.0866 0.9449 48737TIP3 OH256273 9.901 2.308 3.706 -0.8413 0.2038 -0.2254 48737TIP3 H156274 9.906 2.377 3.773 0.6033 0.0786 -0.1764 48737TIP3 H256275 9.840 2.244 3.743 -1.3528 0.9192 0.2179 48738TIP3 OH256276 4.672 1.349 21.901 0.4166 -0.2907 0.8830 48738TIP3 H156277 4.647 1.394 21.820 -0.7969 -0.1192 1.3378 48738TIP3 H256278 4.679 1.419 21.965 0.9966 -0.4735 1.0239 48739TIP3 OH256279 1.527 1.490 21.583 -0.3404 -0.0012 -0.3332 48739TIP3 H156280 1.600 1.499 21.521 -2.5238 0.6431 -3.0037 48739TIP3 H256281 1.495 1.400 21.569 1.2179 -1.1091 2.4787 48740TIP3 OH256282 5.127 3.925 19.488 0.4181 0.3580 -0.5575 48740TIP3 H156283 5.099 3.866 19.558 -1.8124 0.6170 -1.1539 48740TIP3 H256284 5.221 3.937 19.503 0.6869 -2.2274 0.3997 48741TIP3 OH256285 8.427 1.358 20.394 -0.3950 0.2103 0.1795 48741TIP3 H156286 8.452 1.435 20.343 0.0564 -0.8342 -1.2220 48741TIP3 H256287 8.508 1.330 20.435 -0.2540 -0.3428 -0.4638 48742TIP3 OH256288 7.751 4.952 22.028 0.1681 0.3463 0.3735 48742TIP3 H156289 7.835 4.966 21.985 -0.1444 1.8664 0.2149 48742TIP3 H256290 7.708 4.885 21.976 0.2497 1.3757 -1.0610 48743TIP3 OH256291 9.639 6.446 19.258 -0.4057 -0.3183 -0.6999 48743TIP3 H156292 9.638 6.394 19.178 -0.7077 -1.7652 0.1923 48743TIP3 H256293 9.644 6.381 19.328 2.1410 0.9202 0.4302 48744TIP3 OH256294 3.495 5.372 1.185 -0.4192 0.4458 -0.2388 48744TIP3 H156295 3.472 5.401 1.273 0.9261 0.7435 0.0323 48744TIP3 H256296 3.474 5.279 1.183 0.0218 0.3250 0.5674 48745TIP3 OH256297 10.777 6.670 1.756 -0.4340 -0.3224 0.1481 48745TIP3 H156298 10.781 6.618 1.837 -0.2866 0.3264 0.5644 48745TIP3 H256299 10.832 6.622 1.695 -0.5919 -0.8550 0.4106 48746TIP3 OH256300 5.651 7.067 1.437 -0.0195 0.2278 0.2217 48746TIP3 H156301 5.581 7.037 1.379 -1.9703 1.4786 1.7752 48746TIP3 H256302 5.615 7.056 1.525 1.0063 2.6438 1.0210 48747TIP3 OH256303 0.051 10.569 20.761 0.3530 -0.2344 -0.5151 48747TIP3 H156304 0.040 10.631 20.689 -3.5419 -1.5774 -1.3569 48747TIP3 H256305 0.040 10.622 20.840 -1.9805 0.4085 -1.1896 48748TIP3 OH256306 3.074 8.760 22.327 0.4129 -0.2005 0.1429 48748TIP3 H156307 2.982 8.735 22.338 0.6154 -1.6295 -1.1852 48748TIP3 H256308 3.119 8.718 22.401 -0.0948 1.2813 1.3439 48749TIP3 OH256309 4.516 7.608 19.965 -0.0741 -0.1922 0.1730 48749TIP3 H156310 4.573 7.680 19.937 0.2100 -0.9775 -1.3530 48749TIP3 H256311 4.494 7.629 20.056 -0.3943 2.0637 -0.3782 48750TIP3 OH256312 5.524 9.684 20.796 0.0922 0.1172 -0.0054 48750TIP3 H156313 5.460 9.614 20.782 0.4532 0.0557 -1.5721 48750TIP3 H256314 5.584 9.649 20.862 -0.5712 -0.4492 0.3143 48751TIP3 OH256315 1.689 5.361 19.455 -0.1289 0.7880 0.1974 48751TIP3 H156316 1.752 5.383 19.387 0.8427 -0.5062 0.6480 48751TIP3 H256317 1.632 5.438 19.461 0.1021 1.1324 -1.6675 48752TIP3 OH256318 10.522 5.726 19.556 0.1581 -0.0175 0.6822 48752TIP3 H156319 10.529 5.819 19.579 1.0136 0.4576 -1.2515 48752TIP3 H256320 10.436 5.719 19.514 0.6279 0.2103 -0.3455 48753TIP3 OH256321 1.591 10.152 20.764 -0.3780 -0.5379 -0.0776 48753TIP3 H156322 1.599 10.246 20.752 -1.8383 -0.2731 0.7923 48753TIP3 H256323 1.575 10.141 20.858 1.8509 -1.8427 0.2404 48754TIP3 OH256324 11.022 7.451 3.453 -0.0016 -0.0299 -0.8851 48754TIP3 H156325 11.057 7.369 3.418 -0.2698 -0.1652 -0.8381 48754TIP3 H256326 11.017 7.509 3.377 -2.0661 -0.8127 -1.4319 48755TIP3 OH256327 1.664 2.545 20.211 0.6422 0.1265 0.0201 48755TIP3 H156328 1.711 2.463 20.202 -0.5881 -0.4318 -1.8422 48755TIP3 H256329 1.727 2.612 20.186 1.3360 -0.3209 0.5348 48756TIP3 OH256330 0.775 0.283 3.668 0.0381 0.1213 -0.2835 48756TIP3 H156331 0.857 0.234 3.661 0.0716 -0.1189 1.4731 48756TIP3 H256332 0.770 0.332 3.586 1.4947 -0.5274 -0.7991 48757TIP3 OH256333 6.657 4.639 21.525 -0.1249 0.2049 0.6532 48757TIP3 H156334 6.692 4.551 21.536 2.0376 0.5921 -2.0850 48757TIP3 H256335 6.585 4.629 21.462 0.7906 0.4722 -0.4656 48758TIP3 OH256336 5.563 1.502 21.843 0.2957 0.2947 0.2772 48758TIP3 H156337 5.638 1.453 21.808 0.0663 -0.2945 0.5816 48758TIP3 H256338 5.594 1.536 21.927 0.4463 0.6406 0.0810 48759TIP3 OH256339 7.249 4.394 20.486 0.0757 -0.2354 0.2772 48759TIP3 H156340 7.317 4.445 20.442 0.5633 0.0662 1.3511 48759TIP3 H256341 7.282 4.304 20.484 -0.3440 -0.3814 -0.7770 48760TIP3 OH256342 1.617 6.128 21.348 0.2848 0.2168 -0.2867 48760TIP3 H156343 1.521 6.119 21.352 0.3104 -0.0797 -0.3931 48760TIP3 H256344 1.636 6.199 21.410 0.3552 -2.2396 2.7549 48761TIP3 OH256345 9.083 8.528 2.887 -0.1459 0.3815 0.1305 48761TIP3 H156346 9.171 8.503 2.915 -0.1361 -0.3512 -0.5196 48761TIP3 H256347 9.087 8.529 2.792 -1.2570 -1.3538 -0.0003 48762TIP3 OH256348 8.738 5.650 2.064 0.2727 0.3757 -0.1272 48762TIP3 H156349 8.735 5.684 1.974 -0.0542 0.1571 -0.1984 48762TIP3 H256350 8.739 5.555 2.054 2.1420 0.3329 0.0363 48763TIP3 OH256351 4.139 3.950 1.084 0.5211 -0.0612 0.2937 48763TIP3 H156352 4.146 3.961 0.990 1.5798 -1.1487 0.2247 48763TIP3 H256353 4.190 3.871 1.103 1.7988 1.0762 1.9722 48764TIP3 OH256354 3.669 7.056 0.926 0.2692 -0.3163 -0.2951 48764TIP3 H156355 3.691 7.140 0.886 -1.4881 1.8155 2.7476 48764TIP3 H256356 3.599 7.021 0.871 0.9425 0.2372 -1.5476 48765TIP3 OH256357 11.456 5.326 19.362 0.4568 0.3550 -0.1696 48765TIP3 H156358 11.551 5.338 19.362 0.3759 1.0273 -0.1179 48765TIP3 H256359 11.421 5.413 19.348 -0.1232 -0.1364 -2.1989 48766TIP3 OH256360 1.360 5.692 0.589 -0.5124 -0.5067 -0.4616 48766TIP3 H156361 1.431 5.717 0.530 1.3798 -1.6369 1.1984 48766TIP3 H256362 1.304 5.635 0.536 0.3467 -0.3761 -1.5507 48767TIP3 OH256363 10.509 5.588 20.264 0.2558 0.1651 -0.3180 48767TIP3 H156364 10.567 5.513 20.274 -0.7804 -0.4173 2.0021 48767TIP3 H256365 10.546 5.655 20.322 -0.9719 0.0062 0.7022 48768TIP3 OH256366 4.201 9.666 1.654 -0.5001 -0.0409 0.1372 48768TIP3 H156367 4.293 9.691 1.669 -0.6779 -0.0055 1.2354 48768TIP3 H256368 4.166 9.735 1.598 0.2938 -0.3603 -0.7867 48769TIP3 OH256369 8.573 9.975 19.998 -0.3283 0.5758 0.1137 48769TIP3 H156370 8.611 10.049 20.046 -0.2415 -0.8974 2.5203 48769TIP3 H256371 8.628 9.900 20.022 -3.9736 -1.5305 3.1249 48770TIP3 OH256372 1.675 1.696 2.138 0.2866 -0.2785 -0.0223 48770TIP3 H156373 1.735 1.647 2.081 0.3448 0.4451 -0.6037 48770TIP3 H256374 1.631 1.757 2.079 -1.0860 -0.8355 0.3782 48771TIP3 OH256375 6.017 11.382 0.311 0.7106 -0.2445 -0.5365 48771TIP3 H156376 5.979 11.337 0.388 0.2861 0.2689 -0.4392 48771TIP3 H256377 5.962 11.353 0.238 -0.4384 1.1622 -0.2677 48772TIP3 OH256378 10.358 7.969 19.704 -0.0542 -0.1037 -0.0237 48772TIP3 H156379 10.370 7.890 19.652 1.6263 -0.9877 1.6130 48772TIP3 H256380 10.446 8.005 19.714 -0.5334 0.8202 1.0276 48773TIP3 OH256381 9.589 3.690 19.711 -0.0769 -0.5512 -0.0331 48773TIP3 H156382 9.555 3.773 19.744 -1.9928 -0.9143 -0.9364 48773TIP3 H256383 9.610 3.639 19.789 -0.1201 0.2809 0.5356 48774TIP3 OH256384 1.243 9.612 0.012 0.1640 -0.0646 -0.2429 48774TIP3 H156385 1.297 9.623 -0.066 -0.9671 3.2128 -0.7360 48774TIP3 H256386 1.258 9.692 0.062 -2.2205 -0.2360 0.8766 48775TIP3 OH256387 3.791 8.893 21.039 0.2119 0.1978 0.4625 48775TIP3 H156388 3.716 8.833 21.042 -0.1775 0.7119 2.0092 48775TIP3 H256389 3.867 8.837 21.052 -0.0066 -0.1792 0.1268 48776TIP3 OH256390 6.266 3.307 20.201 0.2343 -0.7610 -0.6345 48776TIP3 H156391 6.232 3.234 20.149 -0.4217 -0.5622 -0.4995 48776TIP3 H256392 6.207 3.380 20.182 0.3899 -0.4969 -0.1339 48777TIP3 OH256393 10.463 8.635 2.235 0.1224 -0.5047 0.2321 48777TIP3 H156394 10.389 8.691 2.213 -0.5345 -1.8511 -1.2406 48777TIP3 H256395 10.540 8.688 2.216 -0.4806 -0.0574 -1.1263 48778TIP3 OH256396 10.357 3.596 21.414 0.3902 0.6365 -0.0168 48778TIP3 H156397 10.320 3.684 21.421 1.1669 0.9551 0.2105 48778TIP3 H256398 10.316 3.558 21.336 0.3591 1.3490 -0.3503 48779TIP3 OH256399 8.707 2.513 1.959 -0.2312 0.4234 -0.3579 48779TIP3 H156400 8.713 2.588 1.900 -1.4459 0.1197 -0.8760 48779TIP3 H256401 8.714 2.436 1.902 0.5998 0.1207 0.1262 48780TIP3 OH256402 4.766 2.260 1.205 -0.4214 0.3554 0.6788 48780TIP3 H156403 4.841 2.201 1.203 -0.6763 0.0137 0.9581 48780TIP3 H256404 4.707 2.221 1.270 -1.9798 -0.7566 -1.2767 48781TIP3 OH256405 1.777 9.616 0.714 -0.2985 0.0596 0.2188 48781TIP3 H156406 1.809 9.693 0.760 1.9135 -1.3184 1.1632 48781TIP3 H256407 1.684 9.612 0.735 -0.2467 1.8901 0.9658 48782TIP3 OH256408 1.392 9.335 20.407 -0.0979 -0.2110 -0.0446 48782TIP3 H156409 1.485 9.323 20.388 0.0180 0.6468 -0.0310 48782TIP3 H256410 1.351 9.254 20.375 0.7266 -0.8850 0.5752 48783TIP3 OH256411 2.706 1.641 18.691 0.3146 0.6874 0.0819 48783TIP3 H156412 2.661 1.655 18.607 1.9321 0.6677 -0.8400 48783TIP3 H256413 2.735 1.728 18.717 -0.7502 0.7883 0.9860 48784TIP3 OH256414 1.426 8.205 1.485 0.0922 -0.3535 -0.0462 48784TIP3 H156415 1.355 8.246 1.436 1.1273 -0.2222 -1.4999 48784TIP3 H256416 1.414 8.111 1.472 -1.1783 -0.4994 1.7291 48785TIP3 OH256417 8.515 8.839 0.629 -0.5584 -0.8000 0.5398 48785TIP3 H156418 8.535 8.807 0.541 -3.8285 -0.1240 -0.6010 48785TIP3 H256419 8.489 8.761 0.678 -0.8373 -0.9132 0.2154 48786TIP3 OH256420 6.084 1.144 0.651 -0.2873 0.1643 -0.1401 48786TIP3 H156421 6.129 1.101 0.724 0.2134 -0.3519 -0.7349 48786TIP3 H256422 5.991 1.125 0.665 -0.1068 -0.8061 -0.1789 48787TIP3 OH256423 5.747 4.374 20.148 -0.0203 0.2665 -0.3529 48787TIP3 H156424 5.804 4.423 20.208 1.8277 -0.0626 -1.7334 48787TIP3 H256425 5.688 4.325 20.205 1.6811 -0.0561 1.2331 48788TIP3 OH256426 9.001 3.559 20.780 0.2070 -0.2650 -0.4395 48788TIP3 H156427 8.960 3.616 20.845 -0.4062 -0.3829 -0.7234 48788TIP3 H256428 9.075 3.610 20.747 -1.3571 1.1450 -2.0014 48789TIP3 OH256429 6.070 10.838 1.649 0.2810 -0.0051 0.2220 48789TIP3 H156430 6.024 10.907 1.601 0.6887 -0.7231 -1.2415 48789TIP3 H256431 6.029 10.839 1.736 -1.0349 0.7949 -0.3690 48790TIP3 OH256432 4.901 1.251 21.701 -0.2366 0.0667 0.3752 48790TIP3 H156433 4.858 1.335 21.686 0.9872 1.0294 1.9547 48790TIP3 H256434 4.895 1.237 21.795 0.1378 -1.3248 0.2134 48791TIP3 OH256435 5.932 11.238 2.712 -0.4792 0.1719 -0.1175 48791TIP3 H156436 5.916 11.234 2.618 0.6319 -1.7339 -0.2861 48791TIP3 H256437 5.858 11.192 2.751 1.0270 -2.7790 -0.4342 48792TIP3 OH256438 9.005 7.500 20.504 -0.3612 -0.0424 -0.0991 48792TIP3 H156439 8.970 7.569 20.448 0.2573 0.0068 -0.4407 48792TIP3 H256440 8.995 7.533 20.593 -2.1346 -0.4779 -0.1020 48793TIP3 OH256441 9.331 4.538 1.908 0.1170 -0.5886 -0.0756 48793TIP3 H156442 9.338 4.515 2.001 0.5332 -0.0408 0.0358 48793TIP3 H256443 9.376 4.622 1.901 -0.4431 -0.3297 -0.6636 48794TIP3 OH256444 4.195 11.188 2.547 -0.6008 0.5725 -0.0982 48794TIP3 H156445 4.223 11.124 2.483 -2.9144 0.5387 -1.1920 48794TIP3 H256446 4.103 11.205 2.526 -0.0205 4.6323 -0.2073 48795TIP3 OH256447 7.407 7.070 2.837 0.7346 0.1855 0.5912 48795TIP3 H156448 7.321 7.047 2.801 0.9689 1.4676 -0.8891 48795TIP3 H256449 7.411 7.165 2.831 2.1181 0.1700 0.9622 48796TIP3 OH256450 4.777 3.361 21.640 -0.0838 -0.2417 0.2386 48796TIP3 H156451 4.750 3.373 21.549 0.1208 -0.8859 0.0870 48796TIP3 H256452 4.772 3.267 21.655 -0.2942 -0.1277 0.9564 48797TIP3 OH256453 1.984 3.944 20.430 -0.2781 -0.3654 -0.4031 48797TIP3 H156454 1.940 4.029 20.434 -0.4577 -0.3358 -2.0697 48797TIP3 H256455 1.947 3.902 20.352 2.2660 -0.5098 -1.6503 48798TIP3 OH256456 7.684 10.461 22.350 -0.0328 0.3477 -0.4249 48798TIP3 H156457 7.734 10.514 22.413 -0.8331 0.4337 0.1542 48798TIP3 H256458 7.747 10.396 22.318 0.7492 1.1544 -0.5629 48799TIP3 OH256459 3.709 1.734 3.542 0.2075 0.0697 1.1276 48799TIP3 H156460 3.761 1.664 3.500 -2.1462 -1.1348 0.0035 48799TIP3 H256461 3.768 1.772 3.607 3.3495 0.5231 -1.7119 48800TIP3 OH256462 2.727 9.805 19.276 -0.0115 -0.1544 -0.1699 48800TIP3 H156463 2.678 9.885 19.261 3.4084 1.7573 -2.6941 48800TIP3 H256464 2.668 9.734 19.249 -2.0910 1.7354 -0.8403 48801TIP3 OH256465 10.950 7.913 2.184 -0.2932 0.0383 -0.0894 48801TIP3 H156466 10.999 7.910 2.266 -1.7895 -0.2166 0.8401 48801TIP3 H256467 11.008 7.958 2.122 0.5891 0.8629 1.2977 48802TIP3 OH256468 8.756 11.535 21.981 -0.6754 0.1303 -0.5394 48802TIP3 H156469 8.729 11.515 22.071 -0.0755 2.9367 0.3523 48802TIP3 H256470 8.846 11.566 21.990 -1.2434 2.3365 -1.7772 48803TIP3 OH256471 0.934 9.839 1.351 -0.0597 0.1232 0.1283 48803TIP3 H156472 1.020 9.835 1.395 -0.1847 0.5400 0.4163 48803TIP3 H256473 0.899 9.924 1.376 0.8031 1.3879 -2.5227 48804TIP3 OH256474 10.759 6.337 22.339 0.9372 -0.1709 0.2804 48804TIP3 H156475 10.791 6.423 22.313 -0.1594 -0.1322 -1.0896 48804TIP3 H256476 10.703 6.354 22.414 -0.2875 0.5219 -0.7439 48805TIP3 OH256477 0.403 7.814 2.816 0.4241 0.2123 -0.0817 48805TIP3 H156478 0.468 7.831 2.747 1.1084 -0.4065 0.3999 48805TIP3 H256479 0.387 7.719 2.810 -0.6439 0.3933 -0.3649 48806TIP3 OH256480 1.890 9.511 2.000 -0.3858 0.0288 -0.0235 48806TIP3 H156481 1.841 9.562 1.936 1.1532 0.6703 -0.7451 48806TIP3 H256482 1.907 9.571 2.072 -1.1721 -0.3720 0.5044 48807TIP3 OH256483 4.897 10.760 0.110 0.4087 0.0899 -0.1884 48807TIP3 H156484 4.895 10.779 0.016 1.4762 -0.6139 -0.3753 48807TIP3 H256485 4.903 10.665 0.115 -1.8599 -0.0695 0.6651 48808TIP3 OH256486 9.448 2.744 21.310 -0.1327 -0.1483 -0.1208 48808TIP3 H156487 9.466 2.735 21.217 0.2582 0.6342 -0.1344 48808TIP3 H256488 9.501 2.677 21.352 -0.5292 -0.6913 -0.4771 48809TIP3 OH256489 2.972 8.085 20.492 -0.4390 0.3569 -0.0012 48809TIP3 H156490 2.930 8.165 20.523 -0.4392 0.4733 -0.3020 48809TIP3 H256491 2.903 8.040 20.442 -0.0897 0.7494 -0.8515 48810TIP3 OH256492 2.653 11.188 18.734 -0.0902 0.5478 0.1889 48810TIP3 H156493 2.639 11.283 18.727 0.8448 0.7796 1.1226 48810TIP3 H256494 2.679 11.161 18.646 0.9915 1.4169 0.2249 48811TIP3 OH256495 7.272 5.797 1.371 -0.0545 -0.0015 -0.1533 48811TIP3 H156496 7.247 5.725 1.313 1.3247 0.3948 -1.3002 48811TIP3 H256497 7.351 5.765 1.415 -0.3247 0.2283 0.5129 48812TIP3 OH256498 3.714 5.268 2.624 0.4895 -0.0359 -1.0432 48812TIP3 H156499 3.788 5.262 2.685 0.9538 -1.9855 -1.7025 48812TIP3 H256500 3.727 5.351 2.578 2.1236 -0.1801 -0.9057 48813TIP3 OH256501 4.224 9.879 21.015 -0.9445 0.0884 0.1867 48813TIP3 H156502 4.266 9.814 21.072 0.2840 0.4893 -0.2380 48813TIP3 H256503 4.295 9.938 20.989 -1.5651 0.1789 -1.4006 48814TIP3 OH256504 8.563 7.811 20.463 -0.5468 0.0842 0.2322 48814TIP3 H156505 8.528 7.882 20.517 0.2049 0.0011 0.8657 48814TIP3 H256506 8.507 7.808 20.386 -0.2399 1.7821 -0.1103 48815TIP3 OH256507 3.554 1.822 1.392 -0.0940 0.1665 0.2266 48815TIP3 H156508 3.473 1.774 1.407 0.0607 -0.3339 -0.4678 48815TIP3 H256509 3.606 1.807 1.471 -0.7780 0.7099 0.7830 48816TIP3 OH256510 2.538 9.327 20.200 0.0580 0.1642 -0.2701 48816TIP3 H156511 2.628 9.357 20.191 -0.0073 0.0146 -1.7403 48816TIP3 H256512 2.532 9.253 20.140 -1.4740 1.2439 -1.5467 48817TIP3 OH256513 8.965 3.777 10.067 0.5281 0.4234 -0.2680 48817TIP3 H156514 8.934 3.837 10.135 3.5759 0.7237 0.9864 48817TIP3 H256515 8.991 3.698 10.114 1.1171 -0.0201 -1.3035 48818TIP3 OH256516 4.011 11.012 21.608 -0.3687 0.2540 1.1286 48818TIP3 H156517 3.920 11.025 21.583 -0.2488 -0.3359 0.3525 48818TIP3 H256518 4.047 10.954 21.540 0.5127 0.2729 1.5621 48819TIP3 OH256519 2.599 7.964 2.185 0.6696 0.1481 0.0588 48819TIP3 H156520 2.682 7.941 2.144 0.7151 1.1723 -0.4613 48819TIP3 H256521 2.596 8.060 2.182 0.0227 0.1780 1.1797 48820TIP3 OH256522 0.537 10.074 21.742 0.1320 -0.2267 0.1640 48820TIP3 H156523 0.599 10.128 21.791 0.2515 -0.2906 0.0832 48820TIP3 H256524 0.577 9.987 21.740 0.3231 -0.1331 -0.3960 48821TIP3 OH256525 10.790 7.296 19.560 -0.3516 -0.0234 -0.7173 48821TIP3 H156526 10.731 7.370 19.542 -2.9481 -1.1660 2.1180 48821TIP3 H256527 10.834 7.319 19.641 -0.1974 -1.0061 -0.5059 48822TIP3 OH256528 6.373 5.279 4.196 -0.1353 0.1293 0.5297 48822TIP3 H156529 6.302 5.337 4.223 1.4580 1.5347 1.9057 48822TIP3 H256530 6.405 5.316 4.113 -0.3870 0.0459 0.3947 48823TIP3 OH256531 2.747 3.883 8.184 0.2449 0.3754 0.4649 48823TIP3 H156532 2.687 3.936 8.236 1.8104 -0.3849 3.2791 48823TIP3 H256533 2.691 3.817 8.142 -0.9984 -0.0422 2.6288 48824TIP3 OH256534 2.714 7.649 20.534 -0.0325 0.4518 0.6412 48824TIP3 H156535 2.774 7.590 20.487 -1.2820 -0.8962 0.6635 48824TIP3 H256536 2.724 7.624 20.626 1.3293 2.0881 0.9771 48825TIP3 OH256537 10.053 9.991 19.009 0.2203 -0.4757 -0.0364 48825TIP3 H156538 10.023 9.988 18.918 -2.1380 -0.3977 0.6648 48825TIP3 H256539 10.048 10.083 19.033 1.0744 -0.4642 0.1120 48826TIP3 OH256540 8.262 9.825 19.790 0.1582 -0.6517 -0.1207 48826TIP3 H156541 8.300 9.750 19.835 -0.2281 -0.8278 -0.0780 48826TIP3 H256542 8.248 9.889 19.859 -1.6385 -1.4048 0.2779 48827TIP3 OH256543 4.397 2.129 2.841 0.1211 0.1383 0.0392 48827TIP3 H156544 4.305 2.140 2.864 -0.1955 -0.1964 -0.9983 48827TIP3 H256545 4.425 2.051 2.889 -0.9231 -1.4079 -1.7103 48828TIP3 OH256546 4.089 1.261 21.525 -0.4255 0.2348 -0.2291 48828TIP3 H156547 4.161 1.198 21.524 -0.7370 -0.1210 -1.6778 48828TIP3 H256548 4.112 1.325 21.458 -0.9641 0.7029 0.0196 48829TIP3 OH256549 6.477 7.564 19.014 -0.6962 -0.0611 -0.0597 48829TIP3 H156550 6.443 7.485 18.973 0.3327 0.0535 -1.2106 48829TIP3 H256551 6.475 7.630 18.944 2.5244 -0.2529 -0.5224 48830TIP3 OH256552 3.856 10.647 1.296 -0.5331 -0.1020 -0.0605 48830TIP3 H156553 3.767 10.619 1.318 -0.3180 -0.3439 0.5255 48830TIP3 H256554 3.907 10.630 1.375 -0.3079 1.5986 0.2048 48831TIP3 OH256555 4.156 2.512 20.156 -0.1542 0.1467 0.1048 48831TIP3 H156556 4.119 2.443 20.211 -0.9260 1.3664 1.1767 48831TIP3 H256557 4.122 2.593 20.194 1.3606 1.1639 -0.6431 48832TIP3 OH256558 2.819 8.739 1.046 0.1761 -0.9456 -0.6040 48832TIP3 H156559 2.895 8.796 1.032 -0.2651 -0.3566 -0.5888 48832TIP3 H256560 2.775 8.738 0.961 -0.6784 -0.0072 -0.1878 48833TIP3 OH256561 6.300 3.789 14.499 0.0472 -0.0742 0.1646 48833TIP3 H156562 6.339 3.751 14.420 -0.5428 -0.2052 -0.0712 48833TIP3 H256563 6.214 3.747 14.506 0.0473 0.0280 0.8122 48834TIP3 OH256564 0.851 10.167 0.757 0.3561 0.0943 0.3696 48834TIP3 H156565 0.829 10.092 0.702 0.7657 0.9165 -0.9531 48834TIP3 H256566 0.797 10.239 0.723 0.0307 0.4393 1.5572 48835TIP3 OH256567 5.430 8.671 1.458 -0.4179 0.1245 -0.3788 48835TIP3 H156568 5.524 8.687 1.470 -0.5241 -0.2610 1.0809 48835TIP3 H256569 5.418 8.578 1.479 -0.5566 -0.9372 -4.3129 48836TIP3 OH256570 0.401 0.506 19.871 0.0664 -0.1039 -0.0451 48836TIP3 H156571 0.400 0.600 19.854 -0.4351 0.0613 0.8500 48836TIP3 H256572 0.393 0.466 19.784 -0.7606 0.6937 -0.3544 48837TIP3 OH256573 4.634 10.526 21.670 0.4445 -0.2010 -0.7871 48837TIP3 H156574 4.577 10.531 21.747 1.9930 0.3286 0.4016 48837TIP3 H256575 4.719 10.497 21.706 1.4234 0.8354 -2.1619 48838TIP3 OH256576 2.500 5.823 21.982 0.0645 -0.0736 0.5693 48838TIP3 H156577 2.476 5.798 21.893 2.1468 0.6627 -0.2558 48838TIP3 H256578 2.519 5.740 22.026 1.8599 -0.3099 -0.5757 48839TIP3 OH256579 1.518 4.849 1.878 -0.1226 -0.3171 -0.8476 48839TIP3 H156580 1.495 4.769 1.925 1.4090 -0.3117 -0.0294 48839TIP3 H256581 1.517 4.917 1.946 1.8474 -0.2507 -0.8490 48840TIP3 OH256582 9.483 3.125 0.837 0.6403 0.4390 -0.1958 48840TIP3 H156583 9.428 3.069 0.782 -2.4385 2.4946 0.5605 48840TIP3 H256584 9.518 3.190 0.777 0.2398 0.5577 -0.3021 48841TIP3 OH256585 5.076 0.547 0.811 -0.1372 0.5945 0.8086 48841TIP3 H156586 5.023 0.626 0.825 -0.0415 0.7598 0.2450 48841TIP3 H256587 5.152 0.559 0.867 -0.6819 0.3636 1.6176 48842TIP3 OH256588 6.059 6.301 21.156 0.1146 0.3456 0.2092 48842TIP3 H156589 5.982 6.254 21.191 0.1078 -0.0186 -0.2905 48842TIP3 H256590 6.052 6.291 21.061 0.4211 0.8865 0.1275 48843TIP3 OH256591 7.254 10.176 22.282 -0.6782 0.1965 0.0055 48843TIP3 H156592 7.341 10.137 22.298 -0.6142 0.8016 1.2286 48843TIP3 H256593 7.193 10.114 22.322 -0.8233 -0.1739 -0.7604 48844TIP3 OH256594 3.789 11.155 19.361 -0.2472 -0.7403 0.1263 48844TIP3 H156595 3.810 11.104 19.283 -0.2873 -0.7659 0.1307 48844TIP3 H256596 3.849 11.230 19.358 -1.2507 0.0658 -0.7390 48845TIP3 OH256597 0.761 10.967 22.441 0.5187 -0.7808 -0.0367 48845TIP3 H156598 0.808 10.970 22.525 1.0213 -0.1050 -0.3376 48845TIP3 H256599 0.682 10.915 22.460 0.8262 -0.9780 0.7515 48846TIP3 OH256600 6.195 3.282 21.613 0.3088 -0.9810 -0.2033 48846TIP3 H156601 6.157 3.281 21.525 0.9850 1.2608 -0.5986 48846TIP3 H256602 6.120 3.288 21.672 -0.1310 -1.8969 -0.6572 48847TIP3 OH256603 3.962 4.152 2.785 -0.9714 -0.3144 -0.0873 48847TIP3 H156604 4.020 4.183 2.855 -1.4718 -0.2938 0.3233 48847TIP3 H256605 4.015 4.088 2.737 -0.2573 0.4756 -0.3654 48848TIP3 OH256606 3.411 8.784 3.989 -0.2808 0.1462 -0.3629 48848TIP3 H156607 3.442 8.853 4.047 1.3121 -2.3527 1.9930 48848TIP3 H256608 3.356 8.829 3.925 -0.2635 3.3823 1.6998 48849TIP3 OH256609 4.178 8.865 22.379 -0.2899 -0.7723 -0.4107 48849TIP3 H156610 4.252 8.809 22.401 -0.6556 -1.1746 -0.1909 48849TIP3 H256611 4.131 8.817 22.310 -1.4506 -1.4679 0.8230 48850TIP3 OH256612 1.491 10.820 19.297 0.1698 0.4974 0.1215 48850TIP3 H156613 1.523 10.788 19.381 0.2877 -0.6622 -0.3425 48850TIP3 H256614 1.397 10.802 19.299 -0.0863 1.8169 0.5782 48851TIP3 OH256615 7.894 9.268 22.058 -0.1086 -0.0083 -0.6142 48851TIP3 H156616 7.930 9.223 21.981 -0.8684 -0.2579 -0.8331 48851TIP3 H256617 7.935 9.223 22.132 0.2743 -0.0745 -0.8587 48852TIP3 OH256618 8.954 10.275 20.076 -0.2219 -0.4732 0.0257 48852TIP3 H156619 8.891 10.264 20.148 -0.7481 1.1282 -0.1632 48852TIP3 H256620 9.003 10.193 20.076 1.4837 0.3184 3.8252 48853TIP3 OH256621 11.542 0.877 2.179 -0.1062 0.1557 0.7916 48853TIP3 H156622 11.510 0.801 2.229 0.0039 -2.2444 -2.4265 48853TIP3 H256623 11.637 0.872 2.186 0.0727 -1.9013 -1.6814 48854TIP3 OH256624 1.478 5.746 19.061 0.3219 0.1935 0.8616 48854TIP3 H156625 1.528 5.672 19.027 -0.0253 -0.1845 1.1650 48854TIP3 H256626 1.533 5.822 19.043 1.2402 -0.2644 1.6385 48855TIP3 OH256627 1.720 3.807 21.849 0.9667 -0.4587 -0.5141 48855TIP3 H156628 1.632 3.843 21.858 1.5454 0.7218 0.8168 48855TIP3 H256629 1.719 3.762 21.764 -0.9731 -0.7005 -0.4048 48856TIP3 OH256630 3.666 0.075 19.653 0.6137 0.1208 0.0305 48856TIP3 H156631 3.644 0.150 19.707 -0.3402 -0.1998 0.0943 48856TIP3 H256632 3.618 0.089 19.571 1.6059 0.3215 -0.5403 48857TIP3 OH256633 6.740 3.493 19.884 0.3698 0.4004 -0.2209 48857TIP3 H156634 6.707 3.529 19.967 0.8179 -1.0764 0.6308 48857TIP3 H256635 6.684 3.417 19.868 1.6728 -0.6158 -0.1053 48858TIP3 OH256636 4.325 4.868 20.619 -0.2742 -0.3857 -0.4065 48858TIP3 H156637 4.334 4.904 20.531 -1.2755 -1.0284 -0.7872 48858TIP3 H256638 4.302 4.943 20.674 -1.1248 -0.2199 -0.9707 48859TIP3 OH256639 1.374 9.969 1.409 0.2851 0.1266 -0.0065 48859TIP3 H156640 1.447 9.929 1.363 1.1888 1.6921 -0.0019 48859TIP3 H256641 1.401 9.972 1.501 0.5651 1.3785 -0.1103 48860TIP3 OH256642 3.909 9.774 1.907 -0.2472 -0.4676 0.2147 48860TIP3 H156643 3.923 9.687 1.870 -0.2050 -1.1876 1.8750 48860TIP3 H256644 3.821 9.771 1.945 -0.2275 0.1991 0.3399 48861TIP3 OH256645 1.977 0.423 1.346 0.0793 0.3404 -0.3703 48861TIP3 H156646 1.956 0.352 1.286 -1.4579 1.0759 -0.7820 48861TIP3 H256647 1.892 0.447 1.385 0.7253 1.2512 0.5421 48862TIP3 OH256648 11.269 2.437 3.997 0.4414 0.2367 -0.0701 48862TIP3 H156649 11.361 2.462 4.005 0.4326 0.6870 -1.1996 48862TIP3 H256650 11.269 2.342 3.995 0.9091 0.2467 -0.3940 48863TIP3 OH256651 1.656 0.566 0.123 0.3146 -0.1343 0.0341 48863TIP3 H156652 1.706 0.563 0.041 0.4598 -0.8705 0.1384 48863TIP3 H256653 1.707 0.511 0.183 -1.8086 -2.9143 -0.5300 48864TIP3 OH256654 5.178 2.180 3.837 0.0454 0.0222 0.3010 48864TIP3 H156655 5.233 2.108 3.806 -0.2447 -0.8875 1.8004 48864TIP3 H256656 5.089 2.157 3.809 -0.0956 -0.3872 1.0584 48865TIP3 OH256657 0.287 9.887 3.292 0.0761 -0.3199 -0.1628 48865TIP3 H156658 0.324 9.849 3.371 0.3204 -0.5348 -0.3767 48865TIP3 H256659 0.338 9.848 3.221 -0.9262 -1.0539 -0.5023 48866TIP3 OH256660 10.779 7.175 21.582 -0.6236 -1.0883 -0.1040 48866TIP3 H156661 10.712 7.201 21.645 0.1622 1.3399 -0.1722 48866TIP3 H256662 10.855 7.152 21.636 -0.0370 0.7326 -0.1078 48867TIP3 OH256663 4.730 6.890 21.751 -0.4077 0.3675 0.2937 48867TIP3 H156664 4.733 6.985 21.752 -1.9298 0.4739 2.5736 48867TIP3 H256665 4.714 6.865 21.842 -0.8450 -2.0173 -0.3570 48868TIP3 OH256666 4.399 10.133 18.489 0.0976 -0.0673 -0.0993 48868TIP3 H156667 4.402 10.037 18.491 -2.6462 -0.2435 1.0757 48868TIP3 H256668 4.385 10.155 18.397 0.5142 -0.8086 -0.3472 48869TIP3 OH256669 6.292 9.990 0.664 -0.3349 -0.5978 -0.1242 48869TIP3 H156670 6.257 9.922 0.721 -0.0828 0.3919 1.2677 48869TIP3 H256671 6.326 10.057 0.724 -0.6838 0.8122 -1.4296 48870TIP3 OH256672 3.425 6.256 3.351 -0.3334 -0.5061 0.9807 48870TIP3 H156673 3.492 6.189 3.338 0.6157 0.2676 1.7785 48870TIP3 H256674 3.369 6.221 3.421 -1.0800 -1.3614 -0.0048 48871TIP3 OH256675 10.626 9.360 2.518 0.4869 0.5211 0.2222 48871TIP3 H156676 10.658 9.420 2.586 1.9512 0.2925 -0.2140 48871TIP3 H256677 10.699 9.299 2.505 -0.0640 0.0980 -1.0142 48872TIP3 OH256678 1.851 8.321 1.649 -0.0667 -0.2624 0.3960 48872TIP3 H156679 1.916 8.344 1.582 0.9569 -0.2588 1.3487 48872TIP3 H256680 1.767 8.344 1.610 0.6502 1.8969 -0.0447 48873TIP3 OH256681 10.553 8.853 20.052 0.2212 0.4379 0.2338 48873TIP3 H156682 10.511 8.767 20.048 -0.1498 0.6358 -3.5477 48873TIP3 H256683 10.485 8.915 20.026 1.5059 1.3497 -1.1280 48874TIP3 OH256684 2.874 0.949 1.343 -0.1050 0.1253 0.0160 48874TIP3 H156685 2.947 1.006 1.321 0.3838 -0.8367 -0.9425 48874TIP3 H256686 2.799 1.008 1.355 0.6998 1.0681 0.4770 48875TIP3 OH256687 0.311 5.417 21.509 0.4117 0.1937 -0.0896 48875TIP3 H156688 0.269 5.374 21.584 1.2351 -0.4943 -0.0031 48875TIP3 H256689 0.396 5.444 21.543 -0.1205 2.0026 -0.1237 48876TIP3 OH256690 4.441 2.237 19.593 -0.2577 -0.0742 -0.1892 48876TIP3 H156691 4.420 2.199 19.678 0.1666 0.3263 0.1044 48876TIP3 H256692 4.472 2.163 19.540 1.6192 -0.0128 0.7252 48877TIP3 OH256693 1.093 11.443 20.700 0.1874 -0.0440 -0.4577 48877TIP3 H156694 1.045 11.381 20.755 1.5393 0.2038 1.0814 48877TIP3 H256695 1.185 11.424 20.717 0.6280 1.2797 -1.2184 48878TIP3 OH256696 5.932 3.812 22.007 -0.1074 0.0836 -0.3970 48878TIP3 H156697 5.914 3.849 21.921 0.2826 -1.8447 -1.3573 48878TIP3 H256698 6.026 3.827 22.021 -0.2130 0.5826 -0.1940 48879TIP3 OH256699 10.677 10.562 3.869 0.2603 0.0402 -0.1577 48879TIP3 H156700 10.760 10.543 3.825 0.5392 0.0811 0.3479 48879TIP3 H256701 10.682 10.517 3.953 -1.6161 -2.8453 -1.4389 48880TIP3 OH256702 3.394 6.177 20.516 0.2749 0.1837 0.1312 48880TIP3 H156703 3.324 6.212 20.462 0.4743 0.1168 -0.1725 48880TIP3 H256704 3.465 6.240 20.507 1.1107 -0.9143 -1.4469 48881TIP3 OH256705 5.874 4.240 3.070 0.1273 -0.1922 0.0422 48881TIP3 H156706 5.809 4.193 3.019 -0.9373 0.7026 0.5176 48881TIP3 H256707 5.831 4.324 3.091 2.1653 1.2794 -1.3150 48882TIP3 OH256708 6.039 2.969 0.063 -0.0497 0.0782 -0.1978 48882TIP3 H156709 5.996 2.973 0.148 0.5353 -2.2068 0.2500 48882TIP3 H256710 6.130 2.995 0.080 -0.2024 0.7562 -0.3680 48883TIP3 OH256711 6.977 0.632 2.937 0.3543 0.0449 0.2585 48883TIP3 H156712 6.897 0.603 2.892 -0.0221 -0.1154 1.0096 48883TIP3 H256713 7.000 0.558 2.994 1.2370 -0.0437 -0.2048 48884TIP3 OH256714 1.314 1.508 0.899 0.1712 -0.0425 0.4286 48884TIP3 H156715 1.281 1.436 0.845 0.4114 -1.0723 1.6049 48884TIP3 H256716 1.308 1.475 0.989 1.5711 0.8893 0.8929 48885TIP3 OH256717 4.487 10.258 3.385 -0.2122 0.4631 0.4899 48885TIP3 H156718 4.567 10.232 3.339 1.4213 1.4655 2.5639 48885TIP3 H256719 4.496 10.353 3.396 0.5167 0.1100 4.4011 48886TIP3 OH256720 10.617 2.145 2.767 -0.6205 -0.1899 -0.4113 48886TIP3 H156721 10.580 2.234 2.770 -0.4575 -0.0242 -2.1355 48886TIP3 H256722 10.695 2.154 2.713 -0.5216 -1.3536 -0.4747 48887TIP3 OH256723 3.619 9.561 3.186 0.3725 0.4057 0.1112 48887TIP3 H156724 3.696 9.617 3.193 0.4138 0.1989 1.4519 48887TIP3 H256725 3.577 9.566 3.272 -1.2792 0.7358 -0.6687 48888TIP3 OH256726 11.043 5.263 2.152 -0.0292 -1.0055 -0.0720 48888TIP3 H156727 11.122 5.253 2.206 -0.2617 -2.8780 -0.0150 48888TIP3 H256728 10.988 5.324 2.200 1.3385 0.2845 -0.0794 48889TIP3 OH256729 2.922 6.749 3.457 -0.1414 -0.5254 0.3612 48889TIP3 H156730 2.986 6.689 3.495 -1.8302 -2.5053 0.2527 48889TIP3 H256731 2.940 6.833 3.499 2.1680 -1.1173 0.6904 48890TIP3 OH256732 2.389 0.411 19.468 -0.0289 -0.0450 -0.0272 48890TIP3 H156733 2.321 0.347 19.447 1.1537 -1.1961 -0.4899 48890TIP3 H256734 2.343 0.480 19.516 -1.8408 0.0459 -1.7504 48891TIP3 OH256735 0.197 1.114 21.768 -0.4070 -0.0783 0.5575 48891TIP3 H156736 0.244 1.102 21.685 1.8459 2.1449 1.4142 48891TIP3 H256737 0.105 1.105 21.743 0.2562 -1.1476 -1.8611 48892TIP3 OH256738 11.078 8.267 0.856 0.0880 -0.0542 -0.0270 48892TIP3 H156739 11.093 8.335 0.790 -0.9270 -1.2800 -1.6138 48892TIP3 H256740 11.166 8.233 0.875 0.3332 -0.5723 -1.8160 48893TIP3 OH256741 10.197 1.760 0.920 -0.1035 0.4105 -0.1440 48893TIP3 H156742 10.191 1.778 0.827 -1.2962 0.0224 -0.1685 48893TIP3 H256743 10.163 1.670 0.929 0.7387 0.1518 0.5675 48894TIP3 OH256744 0.101 9.410 21.159 0.1474 0.0784 0.3860 48894TIP3 H156745 0.084 9.434 21.250 2.2992 -1.5637 1.2951 48894TIP3 H256746 0.024 9.442 21.111 -0.7440 1.5507 2.6429 48895TIP3 OH256747 2.446 2.160 2.867 -0.1847 -0.3883 0.0144 48895TIP3 H156748 2.362 2.137 2.828 -0.8538 -0.3106 1.3532 48895TIP3 H256749 2.425 2.229 2.931 1.0274 0.2767 -0.2704 48896TIP3 OH256750 6.652 0.498 20.114 -0.5578 -0.1419 0.0415 48896TIP3 H156751 6.578 0.543 20.074 1.3422 2.9347 -0.2810 48896TIP3 H256752 6.656 0.531 20.204 1.7730 1.6812 -0.6373 48897TIP3 OH256753 8.678 0.215 21.580 0.0119 0.1384 0.0204 48897TIP3 H156754 8.724 0.143 21.622 0.5101 0.6318 0.3397 48897TIP3 H256755 8.744 0.284 21.570 -0.2799 0.3048 -0.9071 48898TIP3 OH256756 4.008 8.496 19.724 -0.8394 -0.1984 0.3264 48898TIP3 H156757 3.978 8.422 19.777 -3.4416 0.6348 0.1699 48898TIP3 H256758 4.015 8.568 19.786 1.7567 -0.4868 0.4913 48899TIP3 OH256759 0.060 6.183 0.470 0.3669 -0.3254 0.2512 48899TIP3 H156760 0.043 6.182 0.564 -0.8206 1.5536 0.1270 48899TIP3 H256761 -0.027 6.187 0.430 0.8297 2.6265 -0.7362 48900TIP3 OH256762 8.828 2.540 21.399 0.2159 0.4667 0.0818 48900TIP3 H156763 8.852 2.552 21.491 -0.8101 0.3122 0.3865 48900TIP3 H256764 8.910 2.549 21.351 0.6695 1.1531 0.9588 48901TIP3 OH256765 2.068 1.127 22.082 0.5114 -0.4005 -0.1318 48901TIP3 H156766 2.106 1.117 21.995 0.0800 -1.1419 -0.2444 48901TIP3 H256767 2.019 1.209 22.078 1.6716 0.3048 -0.1318 48902TIP3 OH256768 11.119 6.524 20.612 0.2070 -0.0104 -0.0105 48902TIP3 H156769 11.139 6.463 20.541 -0.2099 -0.7936 0.5264 48902TIP3 H256770 11.178 6.598 20.598 0.2786 -0.2554 -1.0393 48903TIP3 OH256771 3.160 8.139 22.291 -0.5725 -0.7211 -0.0755 48903TIP3 H156772 3.081 8.086 22.286 -0.3341 -1.1461 0.4754 48903TIP3 H256773 3.216 8.105 22.220 -0.5264 -1.0392 0.1092 48904TIP3 OH256774 10.230 1.727 2.004 0.1272 -0.1349 -0.8320 48904TIP3 H156775 10.221 1.704 2.096 0.5774 -1.0820 -1.0098 48904TIP3 H256776 10.186 1.812 1.995 -0.2581 -0.2241 0.1662 48905TIP3 OH256777 3.410 0.250 21.970 0.4321 -0.3615 -0.1634 48905TIP3 H156778 3.506 0.245 21.973 0.4268 -0.2434 0.2311 48905TIP3 H256779 3.381 0.159 21.975 0.5525 -0.5364 -1.8587 48906TIP3 OH256780 5.993 5.542 3.914 -0.2915 -0.2203 0.2788 48906TIP3 H156781 5.936 5.515 3.987 0.7097 -0.7325 0.9034 48906TIP3 H256782 5.952 5.621 3.879 -1.7261 -0.9232 0.2938 48907TIP3 OH256783 9.947 5.744 22.313 0.2733 0.3685 0.0544 48907TIP3 H156784 9.901 5.827 22.324 0.9366 0.7145 0.2781 48907TIP3 H256785 9.981 5.723 22.400 0.4780 0.0857 -0.0928 48908TIP3 OH256786 5.283 8.885 19.404 -0.1610 0.0427 -0.1091 48908TIP3 H156787 5.347 8.882 19.333 0.0006 0.3039 0.0241 48908TIP3 H256788 5.213 8.941 19.370 0.1214 0.5328 0.1008 48909TIP3 OH256789 5.464 10.341 3.413 -0.2949 -0.0834 -0.0621 48909TIP3 H156790 5.459 10.362 3.320 -0.8787 3.6307 0.6362 48909TIP3 H256791 5.394 10.277 3.427 -0.2320 -0.6831 -2.1340 48910TIP3 OH256792 6.570 11.188 2.258 -0.3218 -0.2872 -0.1706 48910TIP3 H156793 6.578 11.248 2.185 -0.5824 1.1169 0.9211 48910TIP3 H256794 6.645 11.208 2.314 -2.0911 1.2757 1.7750 48911TIP3 OH256795 8.804 7.166 18.769 0.3345 0.4058 0.7557 48911TIP3 H156796 8.784 7.097 18.833 1.6477 -1.7843 -1.0037 48911TIP3 H256797 8.882 7.209 18.805 0.1061 0.2877 1.4064 48912TIP3 OH256798 1.696 6.925 1.764 0.1646 -0.2809 -0.1416 48912TIP3 H156799 1.703 6.852 1.702 0.6423 0.5266 -1.0715 48912TIP3 H256800 1.603 6.945 1.767 0.3380 1.4374 -2.7867 48913TIP3 OH256801 5.875 10.618 2.031 0.2212 -0.0757 -0.2542 48913TIP3 H156802 5.787 10.627 2.066 -0.0025 -1.6033 -0.3670 48913TIP3 H256803 5.908 10.708 2.026 -1.4650 0.5599 -0.5873 48914TIP3 OH256804 11.176 6.920 1.026 0.1193 0.0804 -0.4213 48914TIP3 H156805 11.240 6.891 1.091 0.6212 0.1417 -0.8797 48914TIP3 H256806 11.157 6.842 0.973 1.1652 0.4717 -1.3993 48915TIP3 OH256807 9.727 8.841 1.609 -0.1611 -0.2949 -0.0140 48915TIP3 H156808 9.658 8.887 1.657 0.6324 -1.0763 1.9807 48915TIP3 H256809 9.797 8.906 1.600 0.2346 -0.5380 1.1647 48916TIP3 OH256810 5.431 5.829 3.006 0.1693 0.2314 0.5016 48916TIP3 H156811 5.496 5.836 2.936 0.2473 -0.5490 0.4923 48916TIP3 H256812 5.385 5.913 3.004 -0.3783 -0.0834 -1.0202 48917TIP3 OH256813 8.073 8.424 20.814 -0.4813 0.3444 -0.2410 48917TIP3 H156814 8.137 8.367 20.855 -1.1850 -0.1221 0.2358 48917TIP3 H256815 8.002 8.431 20.878 -0.6350 1.3511 -0.4949 48918TIP3 OH256816 9.856 1.749 1.005 0.1952 0.1066 -0.2835 48918TIP3 H156817 9.865 1.815 0.936 0.9310 0.1927 -0.1133 48918TIP3 H256818 9.881 1.794 1.085 -0.1404 -0.1445 -0.0322 48919TIP3 OH256819 6.070 8.644 3.712 0.5756 -0.1578 0.0624 48919TIP3 H156820 5.976 8.635 3.695 0.7045 1.1143 -1.6223 48919TIP3 H256821 6.111 8.618 3.629 1.6077 0.9154 0.2095 48920TIP3 OH256822 4.868 3.118 22.322 0.6681 -0.2083 0.2760 48920TIP3 H156823 4.814 3.126 22.400 -1.2660 -3.0575 -0.5825 48920TIP3 H256824 4.831 3.181 22.260 1.4278 1.1851 1.1931 48921TIP3 OH256825 5.187 10.262 19.420 0.2852 0.2917 -0.0966 48921TIP3 H156826 5.252 10.200 19.389 -0.2224 -0.0227 -0.5444 48921TIP3 H256827 5.103 10.218 19.407 -0.1223 1.2745 -0.9466 48922TIP3 OH256828 5.735 3.026 1.797 -0.3487 -0.7476 0.7570 48922TIP3 H156829 5.809 3.084 1.815 1.2955 -2.1582 -1.0923 48922TIP3 H256830 5.771 2.938 1.804 -2.0366 -1.5032 0.4706 48923TIP3 OH256831 5.848 10.662 2.836 -0.6186 0.4952 -0.4340 48923TIP3 H156832 5.797 10.653 2.916 0.2130 0.2660 0.0904 48923TIP3 H256833 5.886 10.750 2.841 0.6173 -0.0504 0.1640 48924TIP3 OH256834 0.707 10.997 2.116 0.0952 0.0879 -0.7326 48924TIP3 H156835 0.770 11.051 2.164 1.0073 0.1524 -1.9370 48924TIP3 H256836 0.749 10.912 2.108 -0.5993 -0.3004 -0.3165 48925TIP3 OH256837 11.024 10.609 20.323 0.0590 0.5125 -0.2061 48925TIP3 H156838 11.084 10.590 20.251 2.5668 0.2107 1.7961 48925TIP3 H256839 10.965 10.676 20.289 -0.3652 -1.1932 -3.1894 48926TIP3 OH256840 4.610 2.270 2.770 0.2627 0.2353 -0.3014 48926TIP3 H156841 4.529 2.236 2.807 -0.1338 2.6464 1.2806 48926TIP3 H256842 4.621 2.223 2.687 -2.4468 -0.5057 -0.3164 48927TIP3 OH256843 11.120 9.044 19.835 -0.7247 0.1498 -0.2449 48927TIP3 H156844 11.177 8.968 19.822 -2.0845 -0.8728 -0.5077 48927TIP3 H256845 11.032 9.006 19.842 -1.2832 1.6118 0.9400 48928TIP3 OH256846 1.145 0.884 0.407 0.1319 0.0570 -0.1660 48928TIP3 H156847 1.123 0.880 0.314 2.6988 -1.8539 -0.8205 48928TIP3 H256848 1.202 0.960 0.416 -0.9677 0.8777 0.1194 48929TIP3 OH256849 5.138 7.649 21.723 0.0055 0.2739 0.5355 48929TIP3 H156850 5.159 7.570 21.772 1.6750 0.0696 -0.4213 48929TIP3 H256851 5.072 7.621 21.659 2.5521 -1.1738 -1.6988 48930TIP3 OH256852 10.930 1.457 3.371 0.3141 0.3271 0.7157 48930TIP3 H156853 10.879 1.521 3.322 3.0326 0.8985 -1.6169 48930TIP3 H256854 10.970 1.402 3.304 0.8155 -1.6490 2.5213 48931TIP3 OH256855 9.475 6.753 21.711 0.1324 -0.0602 -0.2201 48931TIP3 H156856 9.545 6.742 21.647 0.1303 -2.1051 0.0748 48931TIP3 H256857 9.395 6.732 21.663 0.0995 -1.2888 0.3415 48932TIP3 OH256858 0.949 7.916 20.205 -0.3205 0.6629 0.7226 48932TIP3 H156859 0.998 7.901 20.286 -0.2893 1.4099 0.8449 48932TIP3 H256860 1.010 7.961 20.147 -0.5190 0.6236 0.4795 48933TIP3 OH256861 10.081 2.412 0.173 -0.0419 -0.2247 -0.1325 48933TIP3 H156862 10.019 2.362 0.120 -0.5895 -0.8383 1.0324 48933TIP3 H256863 10.158 2.421 0.118 0.0001 -2.1957 -0.4782 48934TIP3 OH256864 5.119 6.973 22.173 -0.2008 -0.5109 -0.0735 48934TIP3 H156865 5.212 6.991 22.188 -0.1795 -1.6681 1.4171 48934TIP3 H256866 5.118 6.929 22.087 0.5021 0.2754 -0.5049 48935TIP3 OH256867 8.012 4.777 20.973 0.7097 -0.1664 0.1491 48935TIP3 H156868 8.070 4.808 21.043 0.4559 -1.8205 1.1542 48935TIP3 H256869 8.031 4.683 20.967 0.4883 -0.1192 -1.8049 48936TIP3 OH256870 1.259 9.220 22.471 -0.0827 0.1187 -0.0954 48936TIP3 H156871 1.285 9.146 22.416 -0.0343 0.7474 -0.9375 48936TIP3 H256872 1.264 9.296 22.413 -0.8171 0.6868 0.5646 48937TIP3 OH256873 7.114 8.824 22.165 -0.0352 0.2465 -0.5278 48937TIP3 H156874 7.113 8.763 22.239 -0.1995 0.9000 0.0108 48937TIP3 H256875 7.028 8.816 22.125 -0.2284 0.4813 -0.1612 48938TIP3 OH256876 3.526 4.452 19.540 0.2645 -0.3174 -0.2099 48938TIP3 H156877 3.482 4.369 19.521 1.4840 -0.9036 -0.5309 48938TIP3 H256878 3.466 4.519 19.507 0.1512 -1.1469 -1.7470 48939TIP3 OH256879 0.995 7.774 2.682 0.7146 -0.2226 0.0269 48939TIP3 H156880 0.956 7.709 2.624 2.3731 -0.7371 -0.5469 48939TIP3 H256881 1.089 7.757 2.680 1.4912 3.2756 -1.6141 48940TIP3 OH256882 1.605 3.687 18.688 -0.3468 0.0977 -0.2024 48940TIP3 H156883 1.588 3.630 18.613 1.4957 0.6531 -1.0959 48940TIP3 H256884 1.591 3.776 18.654 -0.0869 0.3239 0.2787 48941TIP3 OH256885 11.394 7.023 20.581 -0.5734 -0.3517 0.2400 48941TIP3 H156886 11.485 7.051 20.570 -0.7798 -0.3841 -1.9954 48941TIP3 H256887 11.375 7.040 20.673 1.9240 -1.0847 0.9789 48942TIP3 OH256888 8.247 2.514 19.069 0.6711 -0.1609 -0.0074 48942TIP3 H156889 8.190 2.450 19.026 1.8538 -0.4974 -1.1499 48942TIP3 H256890 8.327 2.514 19.016 1.0752 1.5594 0.5400 48943TIP3 OH256891 3.243 1.823 0.674 -0.0874 0.3684 -0.1043 48943TIP3 H156892 3.234 1.878 0.752 -0.9367 -2.5273 2.0165 48943TIP3 H256893 3.165 1.843 0.622 -0.0324 1.6459 0.2785 48944TIP3 OH256894 3.260 3.995 1.881 -0.0222 -0.4284 0.0234 48944TIP3 H156895 3.243 3.915 1.830 -0.1396 -0.8697 0.7479 48944TIP3 H256896 3.293 3.963 1.965 2.0638 0.3278 -0.4364 48945TIP3 OH256897 3.592 1.246 2.946 -0.3903 0.2183 -0.2335 48945TIP3 H156898 3.581 1.237 3.041 0.4878 2.3649 0.1300 48945TIP3 H256899 3.667 1.191 2.925 -1.3465 -1.2502 0.0804 48946TIP3 OH256900 7.693 11.389 2.531 0.7645 -0.2575 0.1268 48946TIP3 H156901 7.729 11.311 2.490 0.9142 -0.7094 1.0909 48946TIP3 H256902 7.768 11.434 2.569 0.4377 -0.7558 1.4004 48947TIP3 OH256903 9.391 0.687 21.507 -0.0493 0.1596 0.2669 48947TIP3 H156904 9.393 0.614 21.445 -2.6879 0.6101 -0.5120 48947TIP3 H256905 9.477 0.727 21.501 0.3182 -0.8204 -1.8924 48948TIP3 OH256906 3.814 2.744 2.621 -0.0271 -0.1620 -0.5333 48948TIP3 H156907 3.849 2.684 2.555 0.7259 0.0128 -0.3018 48948TIP3 H256908 3.743 2.791 2.577 1.5811 1.2025 -1.7773 48949TIP3 OH256909 11.271 0.597 2.272 0.1721 -0.1389 0.3059 48949TIP3 H156910 11.349 0.591 2.328 0.6042 0.2735 -0.2361 48949TIP3 H256911 11.303 0.639 2.192 -0.8057 0.9212 0.4484 48950TIP3 OH256912 4.921 9.710 1.424 0.2917 0.2296 0.1438 48950TIP3 H156913 4.851 9.656 1.386 0.1394 -0.1207 0.9078 48950TIP3 H256914 5.002 9.671 1.391 0.1745 2.3140 -3.0796 48951TIP3 OH256915 1.072 7.605 1.313 -0.2532 0.2124 0.2050 48951TIP3 H156916 1.150 7.589 1.367 -0.4446 1.0683 0.7553 48951TIP3 H256917 1.103 7.657 1.240 -0.0101 -0.8749 -0.4930 48952TIP3 OH256918 5.817 5.777 20.247 0.2425 -0.0852 -0.2068 48952TIP3 H156919 5.906 5.807 20.232 0.1278 -0.0286 -0.7695 48952TIP3 H256920 5.763 5.856 20.239 0.0541 -0.2575 -0.6851 48953TIP3 OH256921 9.660 4.728 21.510 0.2139 0.2764 -0.4132 48953TIP3 H156922 9.720 4.802 21.520 0.2032 0.0823 1.3449 48953TIP3 H256923 9.667 4.704 21.418 1.1018 1.7154 -0.7552 48954TIP3 OH256924 1.978 2.029 2.238 0.6800 0.1755 0.7155 48954TIP3 H156925 2.051 2.063 2.291 -0.2636 -1.3783 3.1709 48954TIP3 H256926 1.970 1.938 2.264 -0.6140 -0.3686 -1.3570 48955TIP3 OH256927 2.474 10.782 0.358 0.0432 0.1196 -0.3662 48955TIP3 H156928 2.547 10.839 0.332 -0.9168 1.2694 -0.6306 48955TIP3 H256929 2.442 10.745 0.275 -0.4520 0.5989 -0.3941 48956TIP3 OH256930 1.463 9.009 22.111 0.3795 -0.0226 0.3638 48956TIP3 H156931 1.507 9.094 22.106 0.3033 0.0173 0.3458 48956TIP3 H256932 1.519 8.949 22.062 0.6060 -0.0577 0.6671 48957TIP3 OH256933 7.275 1.172 22.314 -0.2243 -0.2632 -0.0364 48957TIP3 H156934 7.313 1.225 22.244 -2.0345 0.5785 -0.4396 48957TIP3 H256935 7.260 1.234 22.385 -1.8790 -0.2802 -0.3266 48958TIP3 OH256936 0.210 10.135 20.350 0.0828 0.5077 0.1247 48958TIP3 H156937 0.300 10.112 20.328 -0.2658 1.3790 -2.5861 48958TIP3 H256938 0.218 10.191 20.427 1.8691 0.6399 -0.1166 48959TIP3 OH256939 2.294 7.119 0.918 -0.2682 -0.0967 0.2346 48959TIP3 H156940 2.219 7.062 0.934 -0.0693 -1.3082 -2.4830 48959TIP3 H256941 2.256 7.203 0.893 -0.7802 -0.6335 -0.8961 48960TIP3 OH256942 9.220 11.168 2.078 -0.3094 -0.1599 0.3339 48960TIP3 H156943 9.211 11.136 1.988 -0.2003 -1.5123 0.7691 48960TIP3 H256944 9.130 11.175 2.110 -0.3291 -0.2947 0.3097 48961TIP3 OH256945 7.627 7.003 0.407 -0.2811 0.0127 -0.3160 48961TIP3 H156946 7.715 6.979 0.437 0.0727 2.5158 0.9157 48961TIP3 H256947 7.631 7.098 0.395 -3.1910 0.4471 1.1831 48962TIP3 OH256948 1.094 1.041 1.543 0.1141 0.4227 -0.2376 48962TIP3 H156949 1.158 1.014 1.478 -1.2234 -2.9657 -0.3664 48962TIP3 H256950 1.013 1.056 1.493 -0.8449 -1.9211 0.4471 48963TIP3 OH256951 3.045 9.537 19.180 -0.2016 -0.1161 0.0044 48963TIP3 H156952 3.080 9.610 19.231 1.5231 -1.2494 0.5129 48963TIP3 H256953 2.955 9.526 19.211 0.3069 0.2403 1.6573 48964TIP3 OH256954 8.555 6.414 20.059 -0.0916 -0.1610 0.4095 48964TIP3 H156955 8.615 6.353 20.017 -1.3860 -1.7492 0.7418 48964TIP3 H256956 8.529 6.474 19.990 1.5880 0.3399 0.1911 48965TIP3 OH256957 2.837 3.019 20.097 0.0646 0.3164 -0.3874 48965TIP3 H156958 2.919 3.013 20.146 -0.3802 2.2672 0.6715 48965TIP3 H256959 2.815 3.112 20.097 -1.8046 -0.0809 -1.2235 48966TIP3 OH256960 2.262 8.792 20.983 0.1528 -0.2025 0.0171 48966TIP3 H156961 2.209 8.723 21.024 0.1456 -2.0996 -2.8362 48966TIP3 H256962 2.352 8.773 21.010 -0.0683 -0.0724 0.8648 48967TIP3 OH256963 3.506 2.835 20.659 -0.0888 -0.5401 0.0262 48967TIP3 H156964 3.531 2.752 20.618 -0.7300 -1.9149 2.2157 48967TIP3 H256965 3.411 2.829 20.670 0.1752 -1.0475 3.0569 48968TIP3 OH256966 6.620 6.579 21.184 0.4379 -0.7444 -0.9053 48968TIP3 H156967 6.575 6.621 21.257 2.1404 1.3304 -0.9502 48968TIP3 H256968 6.554 6.520 21.146 -0.6857 -1.4529 1.8596 48969TIP3 OH256969 8.948 2.122 3.072 0.3638 0.1392 0.3783 48969TIP3 H156970 8.994 2.181 3.012 0.0794 -0.4334 -0.4121 48969TIP3 H256971 8.931 2.175 3.150 0.5635 0.9473 -0.1237 48970TIP3 OH256972 2.274 7.541 20.264 -0.8988 -0.4837 0.3900 48970TIP3 H156973 2.328 7.604 20.311 0.9900 -0.6601 -1.3895 48970TIP3 H256974 2.186 7.555 20.297 0.1295 0.1426 3.0971 48971TIP3 OH256975 8.776 1.084 19.392 -0.4255 0.3834 -0.2605 48971TIP3 H156976 8.823 1.021 19.446 -1.8645 -1.0018 -0.5399 48971TIP3 H256977 8.772 1.044 19.305 1.6730 2.4804 -1.4332 48972TIP3 OH256978 10.695 1.461 21.779 -0.4651 0.2305 -0.3220 48972TIP3 H156979 10.645 1.390 21.741 -0.9324 0.8568 -0.9074 48972TIP3 H256980 10.753 1.419 21.842 -1.1123 -0.6046 -0.2625 48973TIP3 OH256981 3.364 5.981 20.160 0.4731 -0.6977 0.2895 48973TIP3 H156982 3.368 5.885 20.157 0.8658 -0.8213 2.7821 48973TIP3 H256983 3.452 6.007 20.189 0.5935 0.5005 -1.0383 48974TIP3 OH256984 3.976 2.387 22.375 0.0655 0.0436 -0.1006 48974TIP3 H156985 3.911 2.317 22.365 -0.8647 0.9535 -0.5784 48974TIP3 H256986 3.964 2.442 22.298 1.5903 0.0994 -0.3350 48975TIP3 OH256987 7.601 8.873 3.263 -0.1910 -0.1952 -0.4716 48975TIP3 H156988 7.611 8.829 3.347 0.4675 0.6014 -0.1241 48975TIP3 H256989 7.519 8.921 3.270 -1.0705 -1.5641 -0.9612 48976TIP3 OH256990 6.947 10.172 19.204 -0.5464 -0.1067 -0.3885 48976TIP3 H156991 6.919 10.117 19.277 2.1338 -1.6907 -0.4284 48976TIP3 H256992 6.873 10.231 19.189 -2.4510 -1.8277 1.5048 48977TIP3 OH256993 5.808 1.665 2.812 -0.3280 -0.1718 0.8150 48977TIP3 H156994 5.841 1.578 2.789 1.3640 1.1157 -2.3186 48977TIP3 H256995 5.727 1.673 2.761 1.0051 0.9980 -1.2905 48978TIP3 OH256996 7.794 0.182 2.404 -0.3885 -0.5417 -0.1158 48978TIP3 H156997 7.864 0.236 2.440 -0.9008 0.2253 -0.2274 48978TIP3 H256998 7.839 0.117 2.350 0.2527 -0.2087 0.0022 48979TIP3 OH256999 1.272 7.252 3.137 -0.3494 -0.2072 0.5610 48979TIP3 H157000 1.258 7.191 3.210 3.0257 -1.3868 0.3927 48979TIP3 H257001 1.271 7.197 3.059 0.1281 0.3529 0.1494 48980TIP3 OH257002 6.575 8.711 2.815 -0.3695 0.6538 -0.1665 48980TIP3 H157003 6.643 8.778 2.815 1.0436 -0.6846 1.3123 48980TIP3 H257004 6.591 8.661 2.735 1.1023 -0.2830 0.6753 48981TIP3 OH257005 10.953 2.923 2.325 0.0856 -0.0963 0.3221 48981TIP3 H157006 10.995 2.838 2.339 0.0271 -0.1630 0.0915 48981TIP3 H257007 11.020 2.976 2.281 0.3384 0.1776 1.0227 48982TIP3 OH257008 10.560 1.301 21.615 0.5522 -0.0045 0.5802 48982TIP3 H157009 10.469 1.282 21.592 0.3148 1.1489 0.5103 48982TIP3 H257010 10.600 1.330 21.533 0.6865 0.5252 0.8271 48983TIP3 OH257011 5.714 8.485 0.366 0.0315 0.1450 -0.1995 48983TIP3 H157012 5.719 8.510 0.459 1.1671 1.7816 -0.6454 48983TIP3 H257013 5.673 8.560 0.323 1.0200 0.1316 -1.2261 48984TIP3 OH257014 10.149 0.044 18.789 0.5713 -0.5140 0.0725 48984TIP3 H157015 10.091 0.078 18.857 2.0341 -0.7085 1.4756 48984TIP3 H257016 10.096 -0.020 18.742 -1.0084 0.8494 -0.1125 48985TIP3 OH257017 7.682 10.659 1.698 -0.0750 0.4438 0.9198 48985TIP3 H157018 7.716 10.684 1.612 -0.6092 0.5681 0.7463 48985TIP3 H257019 7.759 10.624 1.744 -0.1462 -1.5177 -0.3091 48986TIP3 OH257020 9.025 8.073 3.853 -0.5480 -0.9519 -0.5769 48986TIP3 H157021 8.964 8.146 3.855 0.5748 0.0117 1.2981 48986TIP3 H257022 9.081 8.091 3.777 -1.4078 -0.8624 -1.2027 48987TIP3 OH257023 5.830 5.822 2.532 -1.0035 -0.1951 0.0700 48987TIP3 H157024 5.766 5.882 2.496 1.1524 1.6806 -0.8996 48987TIP3 H257025 5.879 5.790 2.456 -0.0550 -0.6609 0.8490 48988TIP3 OH257026 1.621 10.541 19.860 -0.0153 -0.6764 0.0120 48988TIP3 H157027 1.574 10.608 19.810 0.7898 -0.9456 -1.1531 48988TIP3 H257028 1.711 10.572 19.864 0.2708 -1.4516 -0.1475 48989TIP3 OH257029 1.673 6.029 2.019 0.2562 -0.1468 0.6141 48989TIP3 H157030 1.608 5.967 1.987 -1.4337 1.4085 0.8561 48989TIP3 H257031 1.740 5.975 2.061 -1.6892 -1.7500 1.7836 48990TIP3 OH257032 5.966 6.568 2.507 -0.0725 0.7980 -0.3428 48990TIP3 H157033 5.888 6.582 2.454 -0.5857 -0.5508 0.0157 48990TIP3 H257034 5.976 6.649 2.558 -0.8549 1.2333 -0.8672 48991TIP3 OH257035 2.663 4.177 22.144 0.0399 -0.3722 -0.3710 48991TIP3 H157036 2.638 4.269 22.156 -0.0444 -0.4388 -0.0228 48991TIP3 H257037 2.749 4.171 22.185 0.2679 -0.3337 -0.8391 48992TIP3 OH257038 1.217 5.395 20.921 0.3881 -0.1880 0.1618 48992TIP3 H157039 1.175 5.375 21.005 -0.7934 -1.1263 -0.6211 48992TIP3 H257040 1.157 5.360 20.855 1.4441 0.2562 -1.0775 48993TIP3 OH257041 11.371 4.852 3.735 -0.6234 0.4730 0.2275 48993TIP3 H157042 11.296 4.901 3.703 -0.7956 0.8122 1.1176 48993TIP3 H257043 11.334 4.774 3.776 -0.2983 -0.9274 -2.0223 48994TIP3 OH257044 4.683 0.379 22.273 0.1528 0.1771 0.1922 48994TIP3 H157045 4.596 0.341 22.281 -1.1351 2.7595 -0.5250 48994TIP3 H257046 4.684 0.451 22.336 1.0935 1.3016 -1.0576 48995TIP3 OH257047 4.110 0.879 3.117 -0.2623 -0.1260 -0.2181 48995TIP3 H157048 4.180 0.939 3.143 -2.0894 1.0940 2.2882 48995TIP3 H257049 4.131 0.796 3.161 0.3684 -0.2318 -0.7111 48996TIP3 OH257050 4.287 6.576 20.180 -0.0705 0.1724 -0.0512 48996TIP3 H157051 4.243 6.600 20.098 -1.0442 1.7749 0.8923 48996TIP3 H257052 4.370 6.623 20.177 0.7923 -1.3141 -0.9494 48997TIP3 OH257053 4.498 8.667 19.929 0.5498 -0.0654 0.5176 48997TIP3 H157054 4.577 8.644 19.880 0.4205 0.9517 -0.1820 48997TIP3 H257055 4.467 8.748 19.890 -0.6548 -0.2581 1.0127 48998TIP3 OH257056 6.050 0.636 19.178 0.3075 0.2904 -0.0800 48998TIP3 H157057 6.064 0.549 19.140 -0.3941 -0.6771 1.7940 48998TIP3 H257058 5.960 0.658 19.155 0.5056 0.5657 -0.6092 48999TIP3 OH257059 7.621 6.316 0.245 -0.2796 -0.0773 0.0972 48999TIP3 H157060 7.595 6.394 0.293 -0.1780 -1.4747 2.6015 48999TIP3 H257061 7.708 6.295 0.279 -0.6594 -1.7314 0.1648 49000TIP3 OH257062 0.911 6.973 21.781 -0.6178 -0.4912 0.5079 49000TIP3 H157063 0.961 6.963 21.862 0.0468 -1.9993 -0.0486 49000TIP3 H257064 0.955 7.044 21.734 -1.4240 0.8599 1.7436 49001TIP3 OH257065 10.207 9.049 20.029 0.4856 0.2284 -0.2289 49001TIP3 H157066 10.278 9.081 20.084 0.2521 -0.2565 0.3539 49001TIP3 H257067 10.225 9.088 19.943 2.9928 -2.0368 -0.8381 49002TIP3 OH257068 11.399 10.775 20.046 -0.2204 0.5466 -0.4947 49002TIP3 H157069 11.335 10.819 19.990 -0.9835 -1.6838 -1.4848 49002TIP3 H257070 11.484 10.792 20.004 -0.7594 -0.9347 -2.3184 49003TIP3 OH257071 10.452 4.673 22.179 -0.5653 -0.1085 0.4838 49003TIP3 H157072 10.418 4.693 22.092 -1.7596 0.0130 0.9572 49003TIP3 H257073 10.541 4.706 22.179 -0.5866 -0.0262 -0.6614 49004TIP3 OH257074 5.750 2.186 22.314 -0.0950 0.3497 0.3717 49004TIP3 H157075 5.788 2.264 22.355 -2.1536 1.4737 0.2901 49004TIP3 H257076 5.804 2.171 22.237 -0.3774 2.5129 -0.3330 49005TIP3 OH257077 8.878 5.047 20.692 0.1661 -0.1817 -0.0732 49005TIP3 H157078 8.928 4.968 20.669 1.3441 0.7722 -0.9712 49005TIP3 H257079 8.914 5.115 20.635 -3.0782 0.3250 -1.7606 49006TIP3 OH257080 2.832 2.640 22.266 0.1808 0.1112 -0.6290 49006TIP3 H157081 2.767 2.694 22.311 0.9535 0.2217 0.3878 49006TIP3 H257082 2.915 2.662 22.308 0.4407 -2.3567 0.3184 49007TIP3 OH257083 10.937 7.357 2.904 0.2183 0.9594 -0.0672 49007TIP3 H157084 10.997 7.431 2.893 -0.0368 1.3819 1.2966 49007TIP3 H257085 10.984 7.282 2.866 0.5963 1.7375 -1.2004 49008TIP3 OH257086 7.129 5.160 21.893 0.2653 -0.3611 -0.3331 49008TIP3 H157087 7.139 5.252 21.872 0.1605 0.1976 1.8559 49008TIP3 H257088 7.134 5.156 21.989 2.6690 -2.8900 -0.4213 49009TIP3 OH257089 3.373 5.450 0.325 -0.5444 -0.3116 -0.2711 49009TIP3 H157090 3.414 5.524 0.280 1.2959 -1.4434 -0.5841 49009TIP3 H257091 3.310 5.416 0.262 1.2878 -1.2557 -1.7196 49010TIP3 OH257092 1.258 11.284 0.007 -0.2655 0.5952 0.2491 49010TIP3 H157093 1.256 11.352 0.074 -0.7407 -0.7693 1.6974 49010TIP3 H257094 1.167 11.254 0.001 0.2427 -1.3688 1.2832 49011TIP3 OH257095 10.581 9.190 0.152 -0.0501 0.4020 0.0645 49011TIP3 H157096 10.639 9.266 0.150 -1.8604 1.8791 0.7397 49011TIP3 H257097 10.506 9.215 0.098 -0.3928 -1.2081 -0.2850 49012TIP3 OH257098 3.784 7.843 0.802 0.5724 0.6318 -0.4296 49012TIP3 H157099 3.698 7.853 0.760 -0.4751 -0.4202 1.3340 49012TIP3 H257100 3.795 7.924 0.852 -0.7644 -0.3541 1.5877 49013TIP3 OH257101 0.658 10.618 18.508 -0.1614 0.1361 -0.2948 49013TIP3 H157102 0.680 10.708 18.529 2.2913 -0.2349 -0.9485 49013TIP3 H257103 0.713 10.565 18.567 -2.6570 -1.0343 1.1920 49014TIP3 OH257104 10.540 3.813 22.286 -0.0085 0.4718 -0.1444 49014TIP3 H157105 10.581 3.748 22.343 0.0595 0.6190 -0.0189 49014TIP3 H257106 10.608 3.835 22.222 -0.3769 -0.3333 -0.8245 49015TIP3 OH257107 3.946 8.560 1.751 0.1360 -0.2635 0.0065 49015TIP3 H157108 3.995 8.632 1.790 0.0934 0.3028 -0.9442 49015TIP3 H257109 3.855 8.579 1.774 0.3953 -1.9731 2.8226 49016TIP3 OH257110 8.869 6.594 21.346 0.4120 0.1177 1.2630 49016TIP3 H157111 8.921 6.666 21.310 -0.0335 -0.7056 -1.2759 49016TIP3 H257112 8.934 6.528 21.372 0.7461 0.5477 1.5226 49017TIP3 OH257113 1.880 4.523 1.677 0.0414 0.1014 0.3193 49017TIP3 H157114 1.829 4.476 1.743 -0.0423 -0.3175 -0.0417 49017TIP3 H257115 1.836 4.608 1.670 -1.9879 -1.0112 -1.5532 49018TIP3 OH257116 8.101 0.878 21.093 -0.5348 0.4037 -0.2430 49018TIP3 H157117 8.156 0.829 21.032 -0.7330 -0.3467 0.1688 49018TIP3 H257118 8.026 0.821 21.109 0.0816 0.0236 1.6329 49019TIP3 OH257119 1.794 1.086 21.242 0.9479 -0.2238 0.0007 49019TIP3 H157120 1.845 1.040 21.309 0.4586 -1.5168 -0.4778 49019TIP3 H257121 1.848 1.082 21.164 1.2649 0.7689 0.1636 49020TIP3 OH257122 0.360 8.490 1.111 0.4835 -0.0226 0.3992 49020TIP3 H157123 0.350 8.467 1.019 -0.1632 -0.3930 0.5611 49020TIP3 H257124 0.435 8.550 1.113 0.3171 0.2103 -0.4011 49021TIP3 OH257125 6.708 9.568 21.622 0.0687 0.0743 -0.2997 49021TIP3 H157126 6.738 9.521 21.700 -1.0643 -1.5159 -0.7611 49021TIP3 H257127 6.694 9.499 21.557 -1.7241 1.0389 -1.0005 49022TIP3 OH257128 0.930 5.477 20.785 0.6268 0.3243 -0.3601 49022TIP3 H157129 0.910 5.492 20.877 1.4030 0.1852 -0.1564 49022TIP3 H257130 0.931 5.381 20.776 -2.1698 0.3026 -1.1558 49023TIP3 OH257131 8.473 4.976 0.028 -0.1362 -0.3113 0.4168 49023TIP3 H157132 8.511 4.910 0.086 -1.9719 -0.8388 1.0824 49023TIP3 H257133 8.544 4.997 -0.033 1.6541 -0.2225 2.4019 49024TIP3 OH257134 8.999 3.544 19.082 0.0401 0.3259 -0.5398 49024TIP3 H157135 8.959 3.494 19.012 0.2081 -0.2170 -0.2541 49024TIP3 H257136 8.931 3.550 19.149 1.4363 -3.8661 1.6158 49025TIP3 OH257137 3.423 7.179 21.597 -0.2362 -0.1064 0.3429 49025TIP3 H157138 3.443 7.208 21.686 -2.0735 -0.8720 1.0667 49025TIP3 H257139 3.496 7.211 21.544 0.1625 1.6901 1.8569 49026TIP3 OH257140 8.163 0.315 21.937 -0.4519 -0.0966 0.4570 49026TIP3 H157141 8.116 0.328 21.855 -1.1585 2.5146 1.1725 49026TIP3 H257142 8.256 0.313 21.911 -0.7217 -0.7781 -0.5217 49027TIP3 OH257143 0.662 1.686 2.370 -0.2998 -0.5292 0.3210 49027TIP3 H157144 0.739 1.629 2.367 0.8039 0.9029 -2.0982 49027TIP3 H257145 0.608 1.656 2.296 -2.3913 -1.7876 2.2271 49028TIP3 OH257146 4.726 4.414 2.420 -0.3016 0.4222 -0.5689 49028TIP3 H157147 4.745 4.500 2.458 -1.4674 -0.0555 1.2078 49028TIP3 H257148 4.640 4.424 2.379 -0.9448 -0.1509 0.5956 49029TIP3 OH257149 4.200 9.442 20.664 0.0326 -0.2012 -0.3226 49029TIP3 H157150 4.124 9.427 20.719 -1.3229 0.8938 -1.8112 49029TIP3 H257151 4.184 9.391 20.585 1.0675 -0.3083 -0.4885 49030TIP3 OH257152 0.570 9.069 22.085 0.7557 0.0403 -0.4991 49030TIP3 H157153 0.646 9.115 22.048 -0.5556 2.5287 -0.3426 49030TIP3 H257154 0.546 9.121 22.161 -1.0314 -0.7575 -0.4759 49031TIP3 OH257155 4.123 2.527 0.338 0.1031 0.1220 -0.0389 49031TIP3 H157156 4.140 2.435 0.355 0.3659 0.1230 -0.2729 49031TIP3 H257157 4.067 2.556 0.410 1.9960 0.3779 1.4101 49032TIP3 OH257158 8.779 11.394 2.245 -0.1632 -0.0682 0.4660 49032TIP3 H157159 8.789 11.455 2.318 -1.9223 -1.0192 1.5689 49032TIP3 H257160 8.839 11.427 2.178 0.8875 1.3234 2.0077 49033TIP3 OH257161 7.790 1.875 11.568 0.1580 -0.2370 -0.8732 49033TIP3 H157162 7.785 1.848 11.660 2.7609 -0.4454 -0.7255 49033TIP3 H257163 7.805 1.969 11.571 1.4008 -0.4134 -1.0049 49034TIP3 OH257164 1.324 3.653 1.076 -0.6304 0.1476 -0.5930 49034TIP3 H157165 1.412 3.646 1.038 0.1498 2.0330 0.7300 49034TIP3 H257166 1.309 3.567 1.116 0.2044 -0.5178 -1.6430 49035TIP3 OH257167 9.532 0.197 2.510 0.1571 0.3113 -0.5065 49035TIP3 H157168 9.509 0.265 2.573 -0.3195 0.2404 -0.5997 49035TIP3 H257169 9.564 0.246 2.434 -1.3214 0.5010 -1.0395 49036TIP3 OH257170 2.748 8.025 1.613 0.1943 -0.3838 -0.3301 49036TIP3 H157171 2.709 8.052 1.696 0.7418 -0.0325 -0.1805 49036TIP3 H257172 2.822 7.969 1.639 1.6387 1.3611 -0.4787 49037TIP3 OH257173 6.251 7.524 0.724 -0.5530 0.5908 -0.0457 49037TIP3 H157174 6.265 7.571 0.642 1.4856 0.5396 0.2176 49037TIP3 H257175 6.291 7.580 0.791 -0.9253 -0.0395 0.7248 49038TIP3 OH257176 5.760 3.009 20.135 0.2925 0.4516 0.1814 49038TIP3 H157177 5.804 3.092 20.120 1.0316 0.1061 0.3828 49038TIP3 H257178 5.817 2.962 20.196 -0.2138 -0.1220 0.2265 49039TIP3 OH257179 3.976 6.453 13.218 0.0214 0.1864 0.0821 49039TIP3 H157180 3.916 6.500 13.160 -0.2417 1.0864 1.0451 49039TIP3 H257181 4.036 6.408 13.159 0.4315 1.9330 -0.9185 49040TIP3 OH257182 0.012 1.437 19.397 0.3880 0.4849 -0.0151 49040TIP3 H157183 -0.046 1.407 19.327 0.3786 0.2664 0.0855 49040TIP3 H257184 0.068 1.503 19.356 1.1851 -0.4905 -0.5421 49041TIP3 OH257185 10.994 6.075 19.828 0.4355 -0.0948 -0.4122 49041TIP3 H157186 11.050 6.063 19.751 1.5272 1.4280 0.1172 49041TIP3 H257187 11.050 6.052 19.902 -0.8274 -2.2982 -0.0279 49042TIP3 OH257188 6.610 9.584 2.326 -0.1570 0.7315 0.1694 49042TIP3 H157189 6.549 9.597 2.253 -0.4178 -1.2616 -0.0086 49042TIP3 H257190 6.666 9.512 2.299 -0.1748 0.0219 1.8779 49043TIP3 OH257191 9.920 2.929 20.782 -0.0242 -0.2871 0.5978 49043TIP3 H157192 9.922 3.018 20.748 1.8099 -0.3438 0.4774 49043TIP3 H257193 9.866 2.934 20.861 -0.9013 0.6763 -0.0391 49044TIP3 OH257194 1.111 2.733 0.633 0.3217 -0.0620 -0.5347 49044TIP3 H157195 1.160 2.676 0.692 -1.6299 1.2805 2.6619 49044TIP3 H257196 1.034 2.682 0.608 0.9388 -0.4778 -1.6447 49045TIP3 OH257197 1.546 10.468 21.531 0.0557 -0.4425 -0.2517 49045TIP3 H157198 1.549 10.373 21.532 0.3621 -0.5640 4.2560 49045TIP3 H257199 1.507 10.493 21.615 -0.4585 3.4452 -1.4246 49046TIP3 OH257200 3.123 1.641 20.895 -0.5195 -0.3107 0.2775 49046TIP3 H157201 3.186 1.569 20.899 -1.7177 -1.3503 1.8727 49046TIP3 H257202 3.109 1.656 20.802 -1.3194 -3.1610 -0.1583 49047TIP3 OH257203 2.039 2.593 19.460 0.2776 -0.2480 0.5197 49047TIP3 H157204 1.985 2.514 19.457 0.7440 -0.5429 -0.8844 49047TIP3 H257205 2.124 2.565 19.427 0.0851 1.1058 -1.2751 49048TIP3 OH257206 6.952 2.281 20.586 0.6363 -0.3577 0.3350 49048TIP3 H157207 7.002 2.200 20.586 -0.2155 -0.9295 -1.3948 49048TIP3 H257208 6.962 2.316 20.497 -0.5989 0.4055 0.4662 49049TIP3 OH257209 9.092 0.721 14.492 0.4583 -0.2964 -0.8744 49049TIP3 H157210 9.098 0.626 14.479 -1.9458 -0.5988 -0.2561 49049TIP3 H257211 9.072 0.755 14.404 2.3113 -0.2047 -1.2951 49050TIP3 OH257212 10.969 6.545 2.531 0.2115 0.2200 0.5856 49050TIP3 H157213 10.926 6.590 2.458 -0.1520 -0.9082 0.0716 49050TIP3 H257214 10.897 6.505 2.580 0.6187 -1.9674 -0.4643 49051TIP3 OH257215 2.939 7.996 22.248 -0.0020 -0.3532 -0.2507 49051TIP3 H157216 2.851 7.965 22.270 0.2781 -2.8686 -2.1729 49051TIP3 H257217 2.933 8.020 22.155 1.3580 -0.6589 -0.4377 49052TIP3 OH257218 5.243 1.094 1.305 -0.0848 0.3938 -0.2346 49052TIP3 H157219 5.276 1.132 1.386 -1.4047 -0.0714 0.5718 49052TIP3 H257220 5.315 1.041 1.272 0.5156 0.6778 0.5886 49053TIP3 OH257221 4.106 9.636 0.445 0.5783 0.2152 0.0509 49053TIP3 H157222 4.187 9.612 0.400 2.0349 0.8174 2.1732 49053TIP3 H257223 4.079 9.717 0.403 1.1894 0.1263 -0.5422 49054TIP3 OH257224 0.986 10.465 2.684 -0.6529 0.0485 -0.6314 49054TIP3 H157225 0.933 10.430 2.755 -0.4455 -1.7122 -1.2862 49054TIP3 H257226 1.016 10.551 2.715 0.4946 -1.1887 1.9474 49055TIP3 OH257227 2.024 8.747 3.271 0.0646 -0.0885 -0.0197 49055TIP3 H157228 1.978 8.701 3.201 0.2654 0.2501 -0.3840 49055TIP3 H257229 2.077 8.680 3.314 1.4717 0.0183 -1.4568 49056TIP3 OH257230 10.601 7.670 18.432 -0.1192 -0.0863 0.0772 49056TIP3 H157231 10.590 7.577 18.415 1.6538 -0.3092 -0.0321 49056TIP3 H257232 10.578 7.713 18.349 0.4730 -0.5419 -0.3304 49057TIP3 OH257233 11.563 4.321 21.898 -0.3793 -0.1398 0.2357 49057TIP3 H157234 11.538 4.412 21.915 0.2687 -0.0373 0.6567 49057TIP3 H257235 11.590 4.287 21.983 -0.0276 -0.5428 -0.0340 49058TIP3 OH257236 2.107 1.321 20.432 0.6419 -0.1881 0.0303 49058TIP3 H157237 2.040 1.305 20.498 -0.4735 1.1692 -0.7152 49058TIP3 H257238 2.190 1.309 20.479 -0.0985 -1.3597 1.1062 49059TIP3 OH257239 8.310 1.766 22.347 -0.1756 0.0835 -0.3784 49059TIP3 H157240 8.405 1.778 22.339 -0.0177 0.2442 1.3717 49059TIP3 H257241 8.300 1.689 22.402 -1.1057 -0.9103 -1.8684 49060TIP3 OH257242 6.952 6.179 22.261 -0.3658 0.1671 -0.3368 49060TIP3 H157243 6.917 6.126 22.189 -0.4492 -0.5093 0.1888 49060TIP3 H257244 6.912 6.141 22.339 1.4856 -0.5861 0.2935 49061TIP3 OH257245 0.266 11.460 21.230 -0.4773 -1.1715 -0.2978 49061TIP3 H157246 0.200 11.527 21.249 -0.2693 -0.2250 -2.4963 49061TIP3 H257247 0.306 11.490 21.148 2.7898 -1.6389 1.0060 49062TIP3 OH257248 3.676 6.657 20.463 -0.0903 0.2972 -0.3192 49062TIP3 H157249 3.656 6.717 20.536 1.3146 1.5274 -0.8870 49062TIP3 H257250 3.764 6.626 20.481 -0.0873 -0.1216 -1.0165 49063TIP3 OH257251 7.823 7.749 19.795 -0.8244 -0.3153 0.0761 49063TIP3 H157252 7.913 7.736 19.765 -0.4281 -0.1933 1.1661 49063TIP3 H257253 7.805 7.841 19.779 -0.3157 -0.0536 0.9883 49064TIP3 OH257254 9.078 8.150 19.944 -0.0388 0.1687 -0.1583 49064TIP3 H157255 9.123 8.077 19.901 -0.7750 0.4566 -1.4903 49064TIP3 H257256 9.147 8.197 19.991 1.4227 1.3833 -3.2143 49065TIP3 OH257257 8.393 1.672 2.182 -0.2815 0.8804 0.2713 49065TIP3 H157258 8.342 1.592 2.180 -0.9963 1.2773 1.5059 49065TIP3 H257259 8.436 1.676 2.097 1.4952 -1.8949 0.9122 49066TIP3 OH257260 6.499 2.564 1.336 -0.1750 0.1347 0.4568 49066TIP3 H157261 6.444 2.513 1.276 -0.9308 -0.3489 1.5299 49066TIP3 H257262 6.572 2.506 1.357 -0.4561 -0.0964 0.8105 49067TIP3 OH257263 4.612 0.419 3.075 -0.5355 -0.5626 -0.3512 49067TIP3 H157264 4.519 0.436 3.088 -0.6652 -2.3562 1.6466 49067TIP3 H257265 4.631 0.345 3.132 2.1606 -0.1601 -0.5900 49068TIP3 OH257266 1.834 1.740 0.306 0.3594 -0.2181 0.0053 49068TIP3 H157267 1.926 1.761 0.288 0.6826 -1.0933 0.5556 49068TIP3 H257268 1.788 1.823 0.299 1.0633 0.1002 -1.0841 49069TIP3 OH257269 6.364 2.713 22.153 0.2396 -0.4939 -0.0342 49069TIP3 H157270 6.348 2.678 22.240 -3.4964 -0.9675 -0.7390 49069TIP3 H257271 6.419 2.648 22.110 2.8064 0.1199 2.0741 49070TIP3 OH257272 3.065 9.697 18.423 -0.3400 -0.0739 0.5296 49070TIP3 H157273 3.060 9.639 18.499 -2.1326 -0.6727 0.0203 49070TIP3 H257274 3.119 9.650 18.360 0.4173 0.0248 1.1005 49071TIP3 OH257275 8.340 1.183 0.349 0.0022 -0.1633 0.1960 49071TIP3 H157276 8.414 1.233 0.313 -0.2813 1.3201 1.5713 49071TIP3 H257277 8.273 1.186 0.281 -0.0676 1.5364 0.3063 49072TIP3 OH257278 11.279 3.750 2.053 -0.1563 0.3595 0.5619 49072TIP3 H157279 11.259 3.671 2.002 0.2416 0.3120 0.4742 49072TIP3 H257280 11.309 3.717 2.137 -0.9566 0.4411 0.8902 49073TIP3 OH257281 8.109 0.431 1.996 0.3738 -0.2770 0.7978 49073TIP3 H157282 8.035 0.469 1.949 0.3881 -0.7412 0.3918 49073TIP3 H257283 8.180 0.493 1.983 0.9019 -1.2388 -1.3341 49074TIP3 OH257284 5.258 1.369 0.884 0.2755 0.3310 0.5376 49074TIP3 H157285 5.348 1.348 0.858 0.0737 1.0486 -0.8188 49074TIP3 H257286 5.218 1.284 0.901 0.4648 -0.2051 -1.4529 49075TIP3 OH257287 6.191 10.008 22.437 -0.2196 0.3097 0.3556 49075TIP3 H157288 6.189 9.985 22.530 1.8994 0.3477 0.4587 49075TIP3 H257289 6.267 9.962 22.402 -1.6736 -0.7304 -1.6976 49076TIP3 OH257290 5.787 7.702 19.480 0.3768 -0.3062 0.1011 49076TIP3 H157291 5.846 7.710 19.555 -1.7768 1.7727 1.7075 49076TIP3 H257292 5.738 7.784 19.478 -1.8127 -1.5304 -1.7103 49077TIP3 OH257293 1.607 11.251 1.745 0.1765 0.6686 -0.2560 49077TIP3 H157294 1.561 11.317 1.692 1.4226 0.8801 -1.1235 49077TIP3 H257295 1.673 11.302 1.792 1.2709 0.0379 -1.0726 49078TIP3 OH257296 5.318 9.947 21.562 0.3401 0.4184 -0.1707 49078TIP3 H157297 5.294 9.871 21.510 -0.4254 0.1466 0.5641 49078TIP3 H257298 5.258 10.016 21.534 1.0469 0.7676 -0.8522 49079TIP3 OH257299 0.291 1.460 0.916 -0.8935 -0.0276 -0.1936 49079TIP3 H157300 0.197 1.446 0.902 -1.5325 2.5332 0.9932 49079TIP3 H257301 0.301 1.555 0.923 1.6246 -0.2789 0.8559 49080TIP3 OH257302 6.241 1.117 1.703 -0.4272 -0.0541 0.0855 49080TIP3 H157303 6.189 1.137 1.781 0.6694 -0.1959 0.8711 49080TIP3 H257304 6.248 1.200 1.657 0.3343 0.4138 1.0211 49081TIP3 OH257305 5.321 8.169 0.551 0.6229 -0.3337 -0.1465 49081TIP3 H157306 5.304 8.091 0.498 -0.7134 1.7558 -3.0783 49081TIP3 H257307 5.239 8.185 0.597 1.2229 -1.1582 1.2677 49082TIP3 OH257308 11.252 0.622 20.203 0.2536 0.1027 0.0411 49082TIP3 H157309 11.235 0.528 20.195 1.8133 -0.2493 0.4450 49082TIP3 H257310 11.228 0.644 20.293 -0.5125 0.2000 -0.1791 49083TIP3 OH257311 8.183 0.404 21.074 0.2837 0.7462 0.2060 49083TIP3 H157312 8.111 0.434 21.018 0.1011 -0.4124 -0.2125 49083TIP3 H257313 8.151 0.417 21.163 -0.1002 1.0501 0.0289 49084TIP3 OH257314 1.938 9.002 18.957 -0.7193 -0.3104 0.4741 49084TIP3 H157315 1.983 9.083 18.981 0.0986 1.2810 -4.9413 49084TIP3 H257316 2.001 8.933 18.976 0.5143 0.8847 0.9140 49085TIP3 OH257317 10.796 4.354 20.593 0.2887 0.4928 -0.1429 49085TIP3 H157318 10.704 4.340 20.615 0.5891 0.5190 1.2406 49085TIP3 H257319 10.836 4.267 20.595 0.3957 0.5400 -0.2118 49086TIP3 OH257320 1.082 9.155 0.135 0.0788 -0.0357 0.1828 49086TIP3 H157321 1.036 9.239 0.146 2.4201 1.0688 2.3303 49086TIP3 H257322 1.132 9.166 0.054 1.3681 1.2187 1.1020 49087TIP3 OH257323 8.850 11.214 1.431 -0.0715 -0.1320 -0.1301 49087TIP3 H157324 8.785 11.180 1.493 -0.9718 -0.2997 -1.1458 49087TIP3 H257325 8.852 11.149 1.360 0.8504 0.1248 -0.3527 49088TIP3 OH257326 7.767 7.458 21.159 -0.2528 0.5763 0.2559 49088TIP3 H157327 7.802 7.400 21.227 -0.2428 -2.2820 -2.0019 49088TIP3 H257328 7.677 7.475 21.187 -1.1588 -2.7592 -0.1204 49089TIP3 OH257329 10.669 4.938 0.438 0.6327 -0.2885 0.3460 49089TIP3 H157330 10.656 4.910 0.348 0.0669 0.4773 0.1838 49089TIP3 H257331 10.600 4.894 0.487 0.2211 0.2005 0.2136 49090TIP3 OH257332 1.942 7.654 2.206 0.2124 0.3718 -0.1995 49090TIP3 H157333 1.981 7.653 2.118 -1.4232 1.4709 -0.9850 49090TIP3 H257334 2.012 7.688 2.262 0.9777 0.5937 -1.2425 49091TIP3 OH257335 3.123 9.181 1.136 -0.0833 0.3528 -0.1823 49091TIP3 H157336 3.049 9.236 1.109 -0.0040 0.2254 -0.6628 49091TIP3 H257337 3.115 9.102 1.084 -1.5760 -1.1738 2.1729 49092TIP3 OH257338 1.527 5.342 21.251 -0.0856 0.0355 0.3643 49092TIP3 H157339 1.568 5.420 21.289 -0.6473 0.7431 -0.4275 49092TIP3 H257340 1.509 5.285 21.326 -1.2409 1.4125 1.2114 49093TIP3 OH257341 1.416 7.185 19.749 -0.5419 -0.1578 -0.6601 49093TIP3 H157342 1.346 7.240 19.784 -0.2800 -0.1801 -0.0805 49093TIP3 H257343 1.375 7.134 19.680 -1.1991 -0.4666 -0.0540 49094TIP3 OH257344 5.052 11.476 3.077 -0.2248 -0.1030 0.1478 49094TIP3 H157345 5.008 11.540 3.134 0.8768 -0.6776 1.7119 49094TIP3 H257346 4.988 11.457 3.009 -1.0560 1.7141 0.3505 49095TIP3 OH257347 9.216 10.000 0.361 -0.2592 -0.2450 0.0457 49095TIP3 H157348 9.308 9.973 0.367 -1.0648 -3.0364 2.1538 49095TIP3 H257349 9.177 9.938 0.300 -1.3173 -1.1602 1.5905 49096TIP3 OH257350 3.741 4.456 2.724 -0.4806 -0.2913 0.1286 49096TIP3 H157351 3.729 4.551 2.725 0.0316 -0.2234 1.2450 49096TIP3 H257352 3.830 4.443 2.692 -1.0310 -0.4789 -1.3998 49097TIP3 OH257353 6.468 10.670 0.463 -0.3721 -0.0319 -0.0585 49097TIP3 H157354 6.518 10.751 0.455 -1.2606 0.4585 -0.7810 49097TIP3 H257355 6.498 10.617 0.389 -0.2252 -0.1246 0.0668 49098TIP3 OH257356 0.855 7.767 2.147 -0.5751 -0.3798 0.1689 49098TIP3 H157357 0.872 7.682 2.105 0.0013 -0.0677 -0.2410 49098TIP3 H257358 0.795 7.746 2.219 2.0340 -1.6634 2.1579 49099TIP3 OH257359 0.824 4.136 22.131 0.3659 0.5805 0.0497 49099TIP3 H157360 0.843 4.044 22.111 -1.0385 0.5626 -1.3654 49099TIP3 H257361 0.845 4.183 22.050 -2.4484 0.9626 -0.5621 49100TIP3 OH257362 6.090 6.527 3.214 -0.3461 0.3303 0.4269 49100TIP3 H157363 6.124 6.437 3.212 0.6574 0.6947 -0.3320 49100TIP3 H257364 6.086 6.553 3.122 3.0215 2.3082 0.6442 49101TIP3 OH257365 7.311 8.156 22.204 -0.1470 -0.5395 0.1734 49101TIP3 H157366 7.273 8.101 22.135 -0.5713 1.1251 -0.9739 49101TIP3 H257367 7.342 8.234 22.158 1.3846 -0.2463 1.6073 49102TIP3 OH257368 1.248 8.868 21.147 0.6156 0.4931 0.2911 49102TIP3 H157369 1.298 8.859 21.066 0.6533 -1.4725 0.4712 49102TIP3 H257370 1.182 8.798 21.142 -0.6130 1.5431 1.1209 49103TIP3 OH257371 7.644 5.435 21.310 0.2936 -0.5730 -0.2283 49103TIP3 H157372 7.651 5.444 21.215 1.6292 -0.0346 -0.0956 49103TIP3 H257373 7.694 5.356 21.330 -1.2517 -1.5706 -0.1017 49104TIP3 OH257374 8.820 5.389 2.265 -0.0037 0.4299 0.3810 49104TIP3 H157375 8.745 5.415 2.318 -0.7499 -2.4550 0.8832 49104TIP3 H257376 8.784 5.378 2.177 0.7680 2.9418 -0.3556 49105TIP3 OH257377 7.471 3.187 20.302 -0.2835 0.2867 1.0181 49105TIP3 H157378 7.411 3.135 20.248 -0.1239 -0.8151 1.8673 49105TIP3 H257379 7.540 3.125 20.327 0.2928 1.0986 1.4780 49106TIP3 OH257380 6.984 6.436 1.372 -0.4926 0.3953 0.0947 49106TIP3 H157381 7.074 6.457 1.397 -1.7074 3.3684 2.7025 49106TIP3 H257382 6.964 6.354 1.417 0.8185 -0.1980 -0.3698 49107TIP3 OH257383 9.467 5.352 21.309 0.0218 -0.0483 -0.0610 49107TIP3 H157384 9.524 5.380 21.380 -1.2742 -0.0175 0.9851 49107TIP3 H257385 9.405 5.423 21.297 -1.2411 -1.0422 0.3885 49108TIP3 OH257386 1.424 3.347 1.845 -0.2444 0.0975 0.6528 49108TIP3 H157387 1.423 3.254 1.820 -1.6758 -0.0743 1.2266 49108TIP3 H257388 1.388 3.392 1.769 -0.0822 0.1286 0.5929 49109TIP3 OH257389 5.097 8.269 0.296 -0.1192 0.1481 -0.1585 49109TIP3 H157390 5.074 8.342 0.354 1.3052 -0.1511 0.8529 49109TIP3 H257391 5.059 8.192 0.338 1.1452 -0.1069 0.5720 49110TIP3 OH257392 7.421 4.954 22.285 0.0863 -0.7744 0.3113 49110TIP3 H157393 7.351 5.012 22.253 0.1932 -0.3293 0.8774 49110TIP3 H257394 7.424 4.884 22.220 1.2110 0.7876 -1.4435 49111TIP3 OH257395 2.219 8.729 1.387 0.0353 0.1628 0.2080 49111TIP3 H157396 2.250 8.674 1.459 -0.3664 1.5131 1.4618 49111TIP3 H257397 2.127 8.705 1.376 0.3094 -0.6365 -0.4513 49112TIP3 OH257398 1.613 6.323 18.721 0.5719 0.0867 0.5169 49112TIP3 H157399 1.647 6.253 18.778 0.8790 0.1255 0.3807 49112TIP3 H257400 1.532 6.287 18.686 0.6858 -0.1716 0.5122 49113TIP3 OH257401 5.773 7.242 19.506 -0.0878 -0.0200 -0.1148 49113TIP3 H157402 5.719 7.246 19.428 -0.6846 -0.3776 0.2678 49113TIP3 H257403 5.794 7.149 19.516 1.3295 0.2013 -0.7343 49114TIP3 OH257404 9.107 10.076 18.950 0.1497 -0.2173 -0.6518 49114TIP3 H157405 9.177 10.011 18.951 1.0118 0.7094 0.0543 49114TIP3 H257406 9.077 10.077 18.858 1.4596 -0.1927 -1.0923 49115TIP3 OH257407 1.907 7.297 21.061 0.4107 -0.3150 0.4964 49115TIP3 H157408 1.965 7.364 21.026 -0.1131 -0.4340 -0.6330 49115TIP3 H257409 1.826 7.344 21.083 0.1054 -0.5339 -0.1351 49116TIP3 OH257410 1.168 1.548 19.919 -0.5568 0.0029 -0.0279 49116TIP3 H157411 1.121 1.525 19.999 0.4708 1.4201 1.0321 49116TIP3 H257412 1.100 1.580 19.859 -1.2874 -0.7251 0.3937 49117TIP3 OH257413 5.349 9.188 19.282 -0.2407 0.7043 0.3124 49117TIP3 H157414 5.261 9.175 19.318 0.5741 -0.7535 1.9480 49117TIP3 H257415 5.358 9.119 19.217 0.1088 0.0451 1.0407 49118TIP3 OH257416 9.132 0.012 21.148 0.2893 -0.5057 0.7100 49118TIP3 H157417 9.041 0.013 21.117 0.2540 1.8006 0.7426 49118TIP3 H257418 9.181 0.056 21.079 0.9059 0.7413 1.8951 49119TIP3 OH257419 9.735 10.181 3.723 0.5529 0.4105 0.3510 49119TIP3 H157420 9.642 10.192 3.742 0.2375 0.0613 -0.8678 49119TIP3 H257421 9.768 10.124 3.792 -0.2098 0.2915 0.6175 49120TIP3 OH257422 3.518 9.090 22.082 0.2870 -0.3267 0.2485 49120TIP3 H157423 3.423 9.097 22.078 0.3330 -0.1837 -1.2327 49120TIP3 H257424 3.546 9.172 22.123 -0.1266 0.7907 -1.5651 49121TIP3 OH257425 2.694 5.375 2.616 0.4492 0.9664 -0.1235 49121TIP3 H157426 2.607 5.395 2.583 0.0633 2.2397 1.5371 49121TIP3 H257427 2.728 5.458 2.649 1.4339 0.1111 1.1555 49122TIP3 OH257428 10.047 9.711 20.622 -0.5995 0.4210 -0.0060 49122TIP3 H157429 10.133 9.743 20.652 -0.5754 0.4243 -0.0791 49122TIP3 H257430 10.032 9.756 20.539 0.4468 -1.3802 -1.2523 49123TIP3 OH257431 8.803 3.147 19.825 -0.4753 -0.1017 0.1413 49123TIP3 H157432 8.891 3.108 19.827 -0.5649 -0.4437 -1.4096 49123TIP3 H257433 8.818 3.238 19.799 -0.5888 -0.2270 -0.3719 49124TIP3 OH257434 4.133 4.428 2.834 0.6328 -0.3393 0.0069 49124TIP3 H157435 4.149 4.514 2.872 0.0575 -1.0015 1.8268 49124TIP3 H257436 4.096 4.377 2.905 -2.1889 -1.1554 -1.8917 49125TIP3 OH257437 0.866 7.877 21.520 0.2651 -0.0043 -0.1300 49125TIP3 H157438 0.799 7.809 21.530 -0.8640 0.9926 -0.6329 49125TIP3 H257439 0.949 7.832 21.537 -0.4865 -1.3925 0.0077 49126TIP3 OH257440 11.535 8.148 21.901 -0.6829 -0.1210 0.0994 49126TIP3 H157441 11.443 8.162 21.878 -1.0924 -2.1607 0.3182 49126TIP3 H257442 11.532 8.102 21.985 0.5328 -0.6014 -0.0982 49127TIP3 OH257443 5.603 8.507 2.022 -0.5648 -0.2356 -0.4000 49127TIP3 H157444 5.607 8.414 1.998 1.5770 -0.1351 -0.6494 49127TIP3 H257445 5.694 8.536 2.017 -1.2882 2.0614 -0.9748 49128TIP3 OH257446 2.378 2.265 3.325 -0.3692 -0.6873 -0.1298 49128TIP3 H157447 2.449 2.327 3.342 -1.9511 1.3491 -0.5083 49128TIP3 H257448 2.413 2.206 3.258 0.3543 1.5030 -1.8252 49129TIP3 OH257449 1.342 5.818 19.936 0.4207 -0.3375 0.5426 49129TIP3 H157450 1.405 5.827 19.865 0.3355 -0.1831 0.4875 49129TIP3 H257451 1.268 5.770 19.897 0.1519 0.1954 0.3897 49130TIP3 OH257452 2.645 6.898 21.664 -0.2100 0.2878 0.2245 49130TIP3 H157453 2.617 6.808 21.682 1.2774 0.2029 2.5641 49130TIP3 H257454 2.563 6.948 21.662 -1.0404 -1.0290 -0.8350 49131TIP3 OH257455 0.403 8.805 2.165 0.6703 0.2210 0.1468 49131TIP3 H157456 0.496 8.825 2.158 0.9178 -1.4371 -2.6546 49131TIP3 H257457 0.362 8.858 2.096 -0.4827 0.7871 1.2152 49132TIP3 OH257458 6.383 5.681 20.968 -0.2067 0.3724 -0.2334 49132TIP3 H157459 6.314 5.695 21.033 0.3253 2.0860 0.0047 49132TIP3 H257460 6.448 5.627 21.013 -1.3435 -1.2226 -0.4487 49133TIP3 OH257461 9.376 8.211 2.593 0.0207 -0.2666 -0.1411 49133TIP3 H157462 9.435 8.254 2.655 -0.5329 -0.8840 0.8607 49133TIP3 H257463 9.432 8.182 2.522 0.5277 1.3312 -0.4237 49134TIP3 OH257464 10.644 5.006 2.709 -0.0520 -0.1046 0.0740 49134TIP3 H157465 10.691 5.090 2.707 -1.8361 0.9490 0.1451 49134TIP3 H257466 10.624 4.992 2.802 -0.9073 0.0912 -0.0698 49135TIP3 OH257467 0.414 8.166 2.430 0.8622 0.5165 -0.1777 49135TIP3 H157468 0.389 8.219 2.354 -0.6415 -0.3479 -0.3103 49135TIP3 H257469 0.332 8.130 2.463 1.6057 0.0595 1.2680 49136TIP3 OH257470 8.692 10.300 19.949 0.0224 -0.0030 -0.2454 49136TIP3 H157471 8.696 10.208 19.974 -0.9690 -0.1241 -0.4724 49136TIP3 H257472 8.777 10.336 19.975 1.2692 -1.4341 -2.0275 49137TIP3 OH257473 3.646 3.207 19.725 -0.2728 -0.1952 0.8906 49137TIP3 H157474 3.570 3.245 19.769 -2.3498 -0.4848 -2.1702 49137TIP3 H257475 3.679 3.278 19.670 -0.3894 -1.0011 -0.2402 49138TIP3 OH257476 6.575 3.776 21.415 0.1653 0.0668 -0.6892 49138TIP3 H157477 6.527 3.819 21.344 -0.5068 -2.2221 -1.7100 49138TIP3 H257478 6.558 3.683 21.402 2.8998 -0.6719 0.3763 49139TIP3 OH257479 5.865 9.722 1.645 0.1396 0.1226 0.2107 49139TIP3 H157480 5.812 9.795 1.678 0.7253 0.8471 -0.4214 49139TIP3 H257481 5.933 9.710 1.712 0.5419 0.7233 -0.0785 49140TIP3 OH257482 0.816 9.947 0.588 -0.1475 -0.6214 0.5008 49140TIP3 H157483 0.755 9.876 0.608 0.7697 -1.2694 1.0588 49140TIP3 H257484 0.899 9.918 0.626 0.5152 0.2268 -0.2847 49141TIP3 OH257485 4.838 5.752 2.165 -0.3054 -0.1388 -0.5191 49141TIP3 H157486 4.901 5.760 2.237 -0.2555 0.3718 -0.6134 49141TIP3 H257487 4.847 5.662 2.136 -2.0050 -1.0953 1.6250 49142TIP3 OH257488 5.501 5.937 0.085 0.2309 -0.4930 -0.2032 49142TIP3 H157489 5.408 5.915 0.077 0.3799 -1.2263 0.0366 49142TIP3 H257490 5.504 6.031 0.070 -0.4293 -0.6133 -1.2473 49143TIP3 OH257491 2.897 5.291 21.112 -0.3737 0.1307 0.1216 49143TIP3 H157492 2.830 5.282 21.180 -0.3784 -1.4333 -0.0741 49143TIP3 H257493 2.975 5.251 21.150 -0.2824 -0.4467 -0.6681 49144TIP3 OH257494 6.046 8.949 0.073 0.3695 -0.2709 0.1623 49144TIP3 H157495 6.119 9.002 0.043 1.4220 0.2826 3.3179 49144TIP3 H257496 5.969 8.991 0.035 1.4699 0.8926 -0.8754 49145TIP3 OH257497 8.328 5.720 1.587 -0.6956 -0.2585 0.1618 49145TIP3 H157498 8.389 5.784 1.624 -0.9714 -0.2588 0.6187 49145TIP3 H257499 8.253 5.720 1.647 -0.4692 -1.4064 0.4639 49146TIP3 OH257500 2.399 10.830 2.240 0.5251 -0.0456 -0.1168 49146TIP3 H157501 2.458 10.873 2.179 3.4860 -2.1736 1.0504 49146TIP3 H257502 2.425 10.862 2.326 0.3766 -1.4330 0.4734 49147TIP3 OH257503 10.087 7.764 2.272 0.5926 0.0385 0.5792 49147TIP3 H157504 10.085 7.701 2.344 0.8339 -1.5106 -0.7140 49147TIP3 H257505 9.996 7.790 2.260 0.5889 0.5732 1.6356 49148TIP3 OH257506 6.107 7.388 20.456 -0.2720 0.2843 -1.0834 49148TIP3 H157507 6.196 7.362 20.429 -0.1983 -0.1352 -0.4532 49148TIP3 H257508 6.067 7.306 20.486 -0.2934 0.7566 0.2404 49149TIP3 OH257509 7.975 0.055 21.778 -0.2665 -0.1665 0.2033 49149TIP3 H157510 8.016 0.059 21.865 0.6420 -1.5107 -0.1479 49149TIP3 H257511 8.035 0.102 21.721 -0.0163 -0.7444 -0.0106 49150TIP3 OH257512 1.333 0.603 2.728 -0.2918 -0.2440 -0.2866 49150TIP3 H157513 1.373 0.582 2.813 -0.0036 1.2914 -0.0046 49150TIP3 H257514 1.240 0.617 2.748 0.1000 2.1536 0.2339 49151TIP3 OH257515 6.510 3.780 1.436 -0.1107 0.6137 -0.2586 49151TIP3 H157516 6.422 3.775 1.473 -0.4122 2.6171 -0.6215 49151TIP3 H257517 6.556 3.706 1.476 -2.6979 -2.3762 -2.2791 49152TIP3 OH257518 4.498 3.906 21.549 -0.0539 0.5317 0.2162 49152TIP3 H157519 4.454 3.946 21.474 -1.1634 -1.2110 -0.1177 49152TIP3 H257520 4.458 3.820 21.558 2.0339 -0.4306 1.0642 49153TIP3 OH257521 4.728 5.724 2.630 -0.6686 0.7136 -0.0332 49153TIP3 H157522 4.814 5.736 2.589 -1.0083 2.0048 -0.4237 49153TIP3 H257523 4.672 5.788 2.586 -2.2253 -1.1483 -0.8535 49154TIP3 OH257524 4.047 9.591 21.240 -0.2182 -0.0198 0.2965 49154TIP3 H157525 3.954 9.607 21.256 -0.6659 0.6628 -2.5300 49154TIP3 H257526 4.049 9.515 21.183 0.5670 2.3839 -3.1648 49155TIP3 OH257527 4.078 2.392 20.850 -0.4245 0.0263 -0.7138 49155TIP3 H157528 4.137 2.349 20.911 0.7571 1.4162 -0.8455 49155TIP3 H257529 4.029 2.320 20.810 0.5957 -1.0937 -0.0116 49156TIP3 OH257530 1.333 10.227 1.214 -0.2722 -0.3265 0.1006 49156TIP3 H157531 1.373 10.200 1.131 1.3845 1.0022 0.4191 49156TIP3 H257532 1.347 10.153 1.273 0.1285 -0.5869 -0.3102 49157TIP3 OH257533 9.542 3.479 2.720 -0.0220 -0.3011 0.5126 49157TIP3 H157534 9.487 3.527 2.658 2.1888 0.7120 -0.8106 49157TIP3 H257535 9.547 3.536 2.796 0.3417 0.2939 0.0562 49158TIP3 OH257536 9.242 5.657 0.478 -0.2725 0.6319 0.1795 49158TIP3 H157537 9.271 5.584 0.533 0.1863 1.7736 1.5289 49158TIP3 H257538 9.322 5.687 0.434 -0.7940 -0.8711 -1.9344 49159TIP3 OH257539 8.764 10.583 0.111 0.2499 0.2653 -0.1055 49159TIP3 H157540 8.832 10.570 0.177 -1.3404 0.5063 1.6823 49159TIP3 H257541 8.690 10.531 0.143 -0.7399 0.7934 -1.4396 49160TIP3 OH257542 5.306 8.482 0.224 -0.1091 0.7002 -0.1190 49160TIP3 H157543 5.283 8.522 0.307 0.0675 -0.7838 0.6776 49160TIP3 H257544 5.281 8.390 0.234 1.3801 0.1505 -1.1151 49161TIP3 OH257545 6.055 0.699 21.722 0.1321 0.2013 0.6576 49161TIP3 H157546 5.974 0.750 21.726 0.9550 1.7882 -1.1993 49161TIP3 H257547 6.108 0.732 21.794 0.2776 1.3231 0.0529 49162TIP3 OH257548 5.482 10.223 21.604 -0.2403 0.9295 -0.8095 49162TIP3 H157549 5.520 10.139 21.577 1.8306 1.2434 0.7701 49162TIP3 H257550 5.420 10.199 21.673 -1.2117 0.5773 -1.7781 49163TIP3 OH257551 6.664 9.620 2.801 -0.0432 -0.3373 -0.4290 49163TIP3 H157552 6.685 9.706 2.765 -0.1425 0.2176 0.7695 49163TIP3 H257553 6.745 9.592 2.845 -0.6110 0.0944 0.9460 49164TIP3 OH257554 9.406 0.093 1.619 0.5653 0.0923 0.1171 49164TIP3 H157555 9.341 0.161 1.597 2.0804 0.8490 -2.3231 49164TIP3 H257556 9.462 0.135 1.685 0.2368 0.4532 0.1735 49165TIP3 OH257557 6.468 2.898 20.503 0.2696 -0.6432 0.6639 49165TIP3 H157558 6.491 2.946 20.582 -3.0328 1.3769 0.5817 49165TIP3 H257559 6.457 2.808 20.532 -3.8876 0.4813 3.4497 49166TIP3 OH257560 8.844 11.100 18.358 -0.5549 0.0664 0.3878 49166TIP3 H157561 8.803 11.062 18.435 -0.0493 -0.1112 0.5769 49166TIP3 H257562 8.935 11.071 18.363 -0.6081 -0.2760 -0.4844 49167TIP3 OH257563 6.624 5.542 1.936 -0.1822 -0.0547 0.0700 49167TIP3 H157564 6.636 5.598 2.013 -1.1102 -0.0881 0.2407 49167TIP3 H257565 6.570 5.470 1.966 -0.7179 0.0327 -0.6649 49168TIP3 OH257566 8.636 7.774 2.673 -0.5494 -0.0528 0.5244 49168TIP3 H157567 8.602 7.762 2.584 0.1350 0.2986 0.2054 49168TIP3 H257568 8.727 7.746 2.668 -0.2865 0.7116 0.9216 49169TIP3 OH257569 8.617 1.160 21.294 0.0779 0.2231 0.1840 49169TIP3 H157570 8.577 1.081 21.331 0.2408 1.0342 2.2098 49169TIP3 H257571 8.702 1.130 21.262 -0.1737 -0.5725 0.2248 49170TIP3 OH257572 2.757 0.463 1.088 0.4029 -0.0897 -0.5329 49170TIP3 H157573 2.733 0.471 1.180 -0.4657 0.3828 -0.7864 49170TIP3 H257574 2.838 0.514 1.080 0.5427 -0.2222 -0.0132 49171TIP3 OH257575 10.140 7.543 19.199 0.0925 -0.2678 0.2028 49171TIP3 H157576 10.132 7.636 19.222 -1.7366 -0.2034 -0.5234 49171TIP3 H257577 10.234 7.530 19.184 0.4468 1.3292 0.8037 49172TIP3 OH257578 1.708 10.498 20.433 -0.0922 0.2208 -0.9699 49172TIP3 H157579 1.759 10.563 20.385 -0.5088 -0.3132 -2.1667 49172TIP3 H257580 1.773 10.437 20.468 0.1075 -1.0816 -3.3989 49173TIP3 OH257581 0.716 6.483 0.566 0.9686 -0.1235 0.0452 49173TIP3 H157582 0.651 6.437 0.513 -0.5846 1.2660 0.6355 49173TIP3 H257583 0.663 6.536 0.626 2.6776 0.6630 0.9063 49174TIP3 OH257584 4.679 3.632 2.792 0.2329 -0.1137 -0.1149 49174TIP3 H157585 4.663 3.599 2.880 1.6032 1.5244 0.8066 49174TIP3 H257586 4.640 3.566 2.734 -2.2357 -0.3844 1.7167 49175TIP3 OH257587 6.161 10.610 20.371 0.3756 -0.4712 0.2621 49175TIP3 H157588 6.243 10.626 20.417 0.7690 -0.1938 -0.5176 49175TIP3 H257589 6.116 10.695 20.372 0.1215 -0.6054 0.6255 49176TIP3 OH257590 11.026 11.498 1.139 0.1745 -0.1180 0.2855 49176TIP3 H157591 10.984 11.460 1.062 -0.3428 0.3208 0.3464 49176TIP3 H257592 11.118 11.471 1.132 -0.0613 -0.8733 0.0182 49177TIP3 OH257593 1.092 6.936 1.311 0.0032 0.2432 0.0089 49177TIP3 H157594 1.067 7.023 1.342 1.0015 0.2492 0.8367 49177TIP3 H257595 1.069 6.936 1.218 0.5191 1.5930 -0.1362 49178TIP3 OH257596 4.389 7.043 20.877 -0.5767 -0.5044 0.6669 49178TIP3 H157597 4.440 7.028 20.956 -1.5941 0.4700 1.5373 49178TIP3 H257598 4.453 7.037 20.806 0.1191 -2.7318 1.4198 49179TIP3 OH257599 0.320 2.921 0.526 0.6026 0.4253 -0.6689 49179TIP3 H157600 0.283 2.839 0.495 0.5841 0.1696 0.0206 49179TIP3 H257601 0.403 2.896 0.566 0.9382 0.8382 -1.0938 49180TIP3 OH257602 4.432 2.094 18.864 -0.0172 0.6541 -0.0922 49180TIP3 H157603 4.437 2.023 18.928 0.6080 1.7474 1.1143 49180TIP3 H257604 4.523 2.124 18.854 0.1564 -0.4637 -2.6721 49181TIP3 OH257605 8.466 9.509 0.317 -0.1533 0.0783 0.2565 49181TIP3 H157606 8.399 9.489 0.382 -1.1707 1.8801 -0.1510 49181TIP3 H257607 8.436 9.465 0.238 0.2628 -0.8302 0.5942 49182TIP3 OH257608 5.708 4.626 21.226 -0.5301 0.2713 0.1677 49182TIP3 H157609 5.711 4.623 21.131 -0.3360 -1.1236 0.1965 49182TIP3 H257610 5.634 4.570 21.250 0.1975 -0.4120 0.8642 49183TIP3 OH257611 4.520 6.381 20.762 0.7014 -0.0151 -0.1479 49183TIP3 H157612 4.428 6.356 20.758 0.6055 0.3683 -0.4102 49183TIP3 H257613 4.561 6.315 20.818 0.0591 0.4379 0.8828 49184TIP3 OH257614 5.803 2.561 20.340 -0.0030 -0.2704 0.0027 49184TIP3 H157615 5.849 2.477 20.346 -0.3569 -0.5459 -0.8802 49184TIP3 H257616 5.810 2.599 20.427 -0.5839 -1.6180 0.6785 49185TIP3 OH257617 7.112 4.349 0.159 0.2200 0.6093 -0.1078 49185TIP3 H157618 7.196 4.306 0.149 1.4617 2.6670 0.9008 49185TIP3 H257619 7.099 4.396 0.076 -0.4129 -0.4143 -0.6146 49186TIP3 OH257620 10.985 0.724 1.274 -0.0648 0.3783 0.1777 49186TIP3 H157621 10.905 0.676 1.251 -0.0067 0.8579 -1.1682 49186TIP3 H257622 11.036 0.663 1.327 0.0669 -1.1263 -1.5685 49187TIP3 OH257623 2.648 6.711 18.742 0.1632 0.2202 -0.1639 49187TIP3 H157624 2.595 6.632 18.731 -0.2448 0.5011 -0.2504 49187TIP3 H257625 2.728 6.681 18.785 0.2077 -0.3134 -0.6089 49188TIP3 OH257626 5.008 0.817 21.874 -0.2260 0.3507 0.0207 49188TIP3 H157627 5.045 0.900 21.843 0.0221 -0.3061 -1.5055 49188TIP3 H257628 5.060 0.796 21.952 2.3472 -0.2628 -1.7161 49189TIP3 OH257629 0.851 5.278 2.254 -0.0237 0.2922 0.2562 49189TIP3 H157630 0.817 5.358 2.293 1.0527 1.5110 -1.1942 49189TIP3 H257631 0.774 5.221 2.245 -1.0216 1.5901 0.2806 49190TIP3 OH257632 1.684 10.655 21.705 -0.1652 0.3807 -0.0047 49190TIP3 H157633 1.742 10.604 21.649 -2.5672 -1.4208 -1.0363 49190TIP3 H257634 1.652 10.592 21.769 -0.2839 1.5571 1.1298 49191TIP3 OH257635 0.281 9.808 20.192 0.3689 -0.0919 0.3265 49191TIP3 H157636 0.226 9.885 20.179 0.3549 0.0731 1.2884 49191TIP3 H257637 0.313 9.816 20.282 1.7651 -0.3200 -0.1337 49192TIP3 OH257638 11.130 6.524 20.146 0.7418 -0.3087 0.4740 49192TIP3 H157639 11.178 6.558 20.071 -0.7244 2.4374 0.6637 49192TIP3 H257640 11.134 6.429 20.135 -0.5974 -0.0881 -3.9286 49193TIP3 OH257641 10.529 4.564 0.259 0.7876 -0.7900 -0.3629 49193TIP3 H157642 10.579 4.531 0.333 2.1924 0.4554 -0.6921 49193TIP3 H257643 10.457 4.614 0.298 1.6278 0.0240 0.1964 49194TIP3 OH257644 0.750 1.970 22.133 0.2893 -0.1555 -0.4354 49194TIP3 H157645 0.728 1.906 22.200 -0.2982 -0.1506 -0.6142 49194TIP3 H257646 0.769 1.919 22.055 -2.2795 -0.1062 -1.1994 49195TIP3 OH257647 2.579 11.350 22.010 -0.1575 0.3958 -0.4303 49195TIP3 H157648 2.618 11.333 21.924 0.4675 0.2149 -0.1187 49195TIP3 H257649 2.548 11.441 22.004 -2.5500 -0.4118 -1.7382 49196TIP3 OH257650 5.901 8.254 1.327 0.1120 -0.2954 -0.0563 49196TIP3 H157651 5.993 8.245 1.301 -0.5481 -0.2332 -2.8105 49196TIP3 H257652 5.855 8.192 1.270 -1.7477 1.2890 -0.3567 49197TIP3 OH257653 6.500 7.104 21.772 0.1177 -0.2961 0.1106 49197TIP3 H157654 6.500 7.189 21.817 1.2614 0.4688 -1.2719 49197TIP3 H257655 6.524 7.042 21.841 1.6433 0.8190 0.6672 49198TIP3 OH257656 2.613 1.416 21.614 0.0707 -0.3042 0.0445 49198TIP3 H157657 2.587 1.503 21.646 -0.5755 -0.0472 -1.1312 49198TIP3 H257658 2.700 1.403 21.652 -0.3544 0.2773 1.3041 49199TIP3 OH257659 10.992 0.522 1.828 -0.0364 -0.2934 -0.2805 49199TIP3 H157660 10.968 0.430 1.840 -0.3365 -0.2337 -0.4273 49199TIP3 H257661 10.951 0.568 1.901 -1.5387 0.0127 -1.2896 49200TIP3 OH257662 3.346 6.757 20.861 -0.3103 -0.5159 0.7795 49200TIP3 H157663 3.257 6.761 20.897 -1.3630 -1.8647 -1.4575 49200TIP3 H257664 3.358 6.665 20.837 0.9823 -0.0151 -0.6524 49201TIP3 OH257665 7.008 3.929 21.540 -0.3433 -0.4273 0.7888 49201TIP3 H157666 6.934 3.924 21.480 -0.8792 0.7401 1.3132 49201TIP3 H257667 7.085 3.908 21.486 -0.9797 -1.0465 0.1038 49202TIP3 OH257668 7.975 1.462 21.178 -0.2088 0.3818 0.0356 49202TIP3 H157669 7.890 1.419 21.179 0.0529 -0.1457 0.0106 49202TIP3 H257670 8.018 1.434 21.259 0.3429 -0.1950 -0.4467 49203TIP3 OH257671 3.946 10.798 22.353 -0.1051 0.4953 -0.5791 49203TIP3 H157672 3.899 10.869 22.310 -0.7028 -0.1187 -0.9476 49203TIP3 H257673 3.952 10.825 22.445 -0.4759 0.9482 -0.6865 49204TIP3 OH257674 4.010 2.103 19.993 0.3425 0.4395 -0.0434 49204TIP3 H157675 4.095 2.092 19.950 -0.6492 -0.9084 -1.8127 49204TIP3 H257676 3.947 2.069 19.930 -1.2113 -2.1441 2.6356 49205TIP3 OH257677 6.587 5.645 3.574 0.3517 -0.5368 -0.3976 49205TIP3 H157678 6.584 5.592 3.494 -0.5794 1.6285 -1.8797 49205TIP3 H257679 6.677 5.675 3.580 0.8761 -2.1788 0.4267 49206TIP3 OH257680 4.843 8.320 20.150 -0.0583 0.7364 0.2146 49206TIP3 H157681 4.756 8.281 20.145 -1.1276 2.9698 -0.2365 49206TIP3 H257682 4.883 8.280 20.226 -1.4681 -0.3874 0.4175 49207TIP3 OH257683 3.037 10.174 19.926 -0.2083 0.0538 0.1608 49207TIP3 H157684 2.945 10.196 19.910 -0.0083 0.3234 -0.7141 49207TIP3 H257685 3.049 10.186 20.020 -1.5707 -1.9352 0.6586 49208TIP3 OH257686 4.986 9.394 2.614 0.4083 -0.5761 0.3050 49208TIP3 H157687 4.991 9.472 2.670 0.8358 0.0944 -0.6325 49208TIP3 H257688 5.071 9.353 2.621 0.5113 -0.4109 0.0434 49209TIP3 OH257689 9.072 0.638 1.947 1.0053 -0.0836 0.5971 49209TIP3 H157690 9.042 0.671 1.862 -1.2686 -1.9438 0.5776 49209TIP3 H257691 9.086 0.717 2.000 -0.9138 1.0229 -0.4448 49210TIP3 OH257692 6.690 8.283 20.162 0.0102 0.7294 -0.5086 49210TIP3 H157693 6.713 8.192 20.184 0.1451 1.1688 1.3453 49210TIP3 H257694 6.594 8.283 20.158 0.0557 0.1846 -2.1488 49211TIP3 OH257695 7.311 2.711 3.485 0.0471 0.4386 0.6156 49211TIP3 H157696 7.298 2.716 3.391 1.0128 -0.0423 0.4396 49211TIP3 H257697 7.227 2.682 3.520 0.1076 -0.8992 -0.2720 49212TIP3 OH257698 0.922 3.370 20.010 0.2854 0.1895 -0.3085 49212TIP3 H157699 0.927 3.462 20.036 -2.6801 0.6665 -1.1642 49212TIP3 H257700 0.920 3.322 20.093 0.5554 0.9716 0.1632 49213TIP3 OH257701 9.959 7.085 3.151 -0.6838 -0.6428 -0.1132 49213TIP3 H157702 10.034 7.026 3.138 -0.3887 -0.3221 0.1264 49213TIP3 H257703 9.964 7.146 3.077 0.4629 0.6140 0.9531 49214TIP3 OH257704 3.752 2.964 19.259 0.4824 -0.1938 0.0566 49214TIP3 H157705 3.738 2.879 19.301 2.7793 -0.4611 0.4590 49214TIP3 H257706 3.745 2.946 19.165 -0.5640 -0.4846 0.1869 49215TIP3 OH257707 0.454 3.729 1.173 -0.0865 -0.4632 -0.2036 49215TIP3 H157708 0.397 3.739 1.096 -0.1916 -0.8948 -0.1830 49215TIP3 H257709 0.416 3.656 1.222 1.0428 -1.4034 -0.6888 49216TIP3 OH257710 11.305 6.266 20.923 -0.0516 -0.0074 0.3557 49216TIP3 H157711 11.363 6.212 20.977 -0.8022 -0.6550 0.5285 49216TIP3 H257712 11.220 6.262 20.967 -1.0997 -1.8515 -1.6651 49217TIP3 OH257713 9.087 2.604 22.148 -0.0966 0.0909 -0.0589 49217TIP3 H157714 9.026 2.670 22.180 0.1022 -0.3034 1.2208 49217TIP3 H257715 9.129 2.571 22.228 1.3942 -0.0217 -0.8627 49218TIP3 OH257716 2.576 1.997 1.260 0.2116 -0.2884 -0.2449 49218TIP3 H157717 2.598 2.088 1.283 -1.5324 0.4348 -1.2521 49218TIP3 H257718 2.512 1.971 1.327 0.1667 -0.5188 -0.3788 49219TIP3 OH257719 8.257 2.149 22.314 -0.3027 0.0268 -0.4913 49219TIP3 H157720 8.270 2.080 22.379 -0.4086 -0.3571 -0.8708 49219TIP3 H257721 8.275 2.106 22.231 -1.0769 0.2609 -0.7903 49220TIP3 OH257722 7.868 9.831 0.776 0.1705 -0.3498 -0.2905 49220TIP3 H157723 7.795 9.887 0.803 1.1012 1.3253 -1.1123 49220TIP3 H257724 7.894 9.785 0.856 -1.6605 -0.8657 0.0499 49221TIP3 OH257725 7.311 2.604 22.392 -0.3614 -0.3318 -0.6672 49221TIP3 H157726 7.230 2.647 22.364 -0.9044 -2.2484 -2.2840 49221TIP3 H257727 7.292 2.573 22.481 -1.7642 -1.4825 -1.3200 49222TIP3 OH257728 2.882 11.327 20.248 -0.1046 -0.2517 -0.1323 49222TIP3 H157729 2.814 11.262 20.263 0.3676 -0.5571 0.7672 49222TIP3 H257730 2.955 11.300 20.304 -0.2127 1.5019 0.9581 49223TIP3 OH257731 8.948 9.239 1.179 0.0681 -0.5746 -0.1942 49223TIP3 H157732 9.033 9.281 1.192 1.1433 -2.8856 0.8532 49223TIP3 H257733 8.921 9.265 1.091 0.8279 1.8712 0.2104 49224TIP3 OH257734 8.084 5.576 2.267 -0.3788 -0.2906 0.3113 49224TIP3 H157735 8.171 5.606 2.239 -0.0763 0.4571 1.9810 49224TIP3 H257736 8.023 5.624 2.212 0.2345 -0.6757 -0.7445 49225TIP3 OH257737 0.901 10.544 19.132 -0.3214 0.5285 0.0966 49225TIP3 H157738 0.868 10.455 19.142 1.6087 -0.1315 1.2162 49225TIP3 H257739 0.893 10.563 19.039 2.4500 -2.2294 -0.8875 49226TIP3 OH257740 2.061 1.699 2.754 0.9102 0.3173 -0.3998 49226TIP3 H157741 2.140 1.748 2.734 0.7537 0.9829 0.5419 49226TIP3 H257742 2.041 1.722 2.845 -0.8716 0.8947 -0.9011 49227TIP3 OH257743 2.523 0.989 0.665 0.3525 0.0443 0.4986 49227TIP3 H157744 2.441 0.983 0.714 -1.2688 0.0143 -1.9937 49227TIP3 H257745 2.545 0.898 0.645 2.0674 -0.0902 2.6523 49228TIP3 OH257746 2.666 3.080 2.416 0.1925 -0.2272 -0.3000 49228TIP3 H157747 2.586 3.111 2.374 0.6552 0.7557 -0.4817 49228TIP3 H257748 2.637 3.008 2.472 -0.7164 -0.3130 -0.8484 49229TIP3 OH257749 4.781 9.162 2.065 -0.4764 0.1495 0.6576 49229TIP3 H157750 4.829 9.139 1.985 -1.9717 -0.9522 0.0238 49229TIP3 H257751 4.786 9.258 2.070 -0.5524 0.2533 -0.9035 49230TIP3 OH257752 8.091 5.957 2.863 -0.1394 0.4049 -0.7073 49230TIP3 H157753 8.004 5.989 2.839 -0.7101 2.3561 3.2261 49230TIP3 H257754 8.151 6.007 2.808 -1.3604 3.5691 0.6064 49231TIP3 OH257755 8.490 10.955 3.408 -0.0758 0.2475 -0.1763 49231TIP3 H157756 8.570 10.905 3.423 -1.1793 -1.6754 -0.4139 49231TIP3 H257757 8.421 10.889 3.401 -2.1602 1.9038 2.6251 49232TIP3 OH257758 6.010 4.438 0.457 -0.6163 -0.0140 -0.0932 49232TIP3 H157759 6.105 4.434 0.470 -0.7871 -1.7605 1.0420 49232TIP3 H257760 5.978 4.490 0.531 -0.5021 1.0901 -0.8130 49233TIP3 OH257761 6.155 4.253 2.148 -0.3493 -0.0350 -0.0758 49233TIP3 H157762 6.155 4.238 2.242 0.5055 -1.3022 -0.2520 49233TIP3 H257763 6.240 4.292 2.129 -0.3208 -0.2417 -0.3859 49234TIP3 OH257764 3.744 9.482 19.910 -0.5153 0.1669 -0.0291 49234TIP3 H157765 3.730 9.484 19.816 3.0711 -1.6177 -0.7297 49234TIP3 H257766 3.703 9.400 19.939 0.7158 -0.6648 -0.5627 49235TIP3 OH257767 8.363 5.474 2.805 -0.4777 -0.9912 -0.5607 49235TIP3 H157768 8.446 5.510 2.773 -0.9218 1.2593 0.5597 49235TIP3 H257769 8.298 5.539 2.780 -1.7768 -2.2417 -0.5425 49236TIP3 OH257770 3.429 6.808 1.661 -0.1125 0.0592 -0.1364 49236TIP3 H157771 3.443 6.716 1.640 -2.0204 0.0786 -1.8325 49236TIP3 H257772 3.394 6.807 1.750 0.1048 -0.8477 -0.0510 49237TIP3 OH257773 7.417 3.129 2.526 0.1226 -0.3868 0.3605 49237TIP3 H157774 7.389 3.217 2.500 -0.9305 -0.5332 0.9697 49237TIP3 H257775 7.362 3.070 2.474 -0.1212 -0.6842 0.9529 49238TIP3 OH257776 0.544 0.575 2.545 0.3654 -0.4005 0.0418 49238TIP3 H157777 0.575 0.513 2.480 0.6387 1.9128 -2.1860 49238TIP3 H257778 0.542 0.659 2.500 -0.4135 1.1833 2.7570 49239TIP3 OH257779 3.859 9.165 2.008 0.5977 0.3145 0.2911 49239TIP3 H157780 3.895 9.192 1.924 0.7897 -1.9195 -0.3821 49239TIP3 H257781 3.930 9.117 2.051 0.4262 1.2097 1.6730 49240TIP3 OH257782 6.764 7.600 20.440 0.3375 0.5062 0.2607 49240TIP3 H157783 6.844 7.640 20.406 0.2440 -1.0065 -1.9151 49240TIP3 H257784 6.783 7.506 20.444 -1.4086 0.0799 -0.5969 49241TIP3 OH257785 9.719 11.012 21.305 0.0210 0.2358 -0.1463 49241TIP3 H157786 9.809 11.034 21.328 0.2176 0.2808 -0.9316 49241TIP3 H257787 9.722 10.919 21.281 -0.0033 0.4077 -0.8345 49242TIP3 OH257788 4.371 10.964 22.032 -0.0946 0.0101 -0.7275 49242TIP3 H157789 4.303 10.917 22.080 -0.4651 1.0675 -0.1960 49242TIP3 H257790 4.446 10.968 22.092 -0.3052 0.6904 -0.4986 49243TIP3 OH257791 11.055 8.841 18.627 -0.4946 0.7479 0.0587 49243TIP3 H157792 11.076 8.748 18.627 -1.6422 0.4116 -2.3854 49243TIP3 H257793 11.124 8.881 18.573 -1.8994 0.6994 -1.9037 49244TIP3 OH257794 5.461 3.661 0.048 0.0571 0.5014 -0.1696 49244TIP3 H157795 5.530 3.603 0.080 0.7189 0.8139 -0.9863 49244TIP3 H257796 5.381 3.609 0.055 0.4292 -0.0088 0.4101 49245TIP3 OH257797 4.462 11.372 19.777 -0.2487 0.0554 -0.1175 49245TIP3 H157798 4.395 11.334 19.719 0.5742 -0.1467 -0.9632 49245TIP3 H257799 4.519 11.299 19.799 1.9742 0.8387 -2.6086 49246TIP3 OH257800 6.819 4.806 22.031 -0.1099 -0.1845 -0.1902 49246TIP3 H157801 6.774 4.749 21.968 -1.7358 -0.3671 1.0564 49246TIP3 H257802 6.799 4.894 22.001 -1.0025 -0.2695 0.0940 49247TIP3 OH257803 2.158 4.638 2.331 -0.4551 1.2262 0.6542 49247TIP3 H157804 2.074 4.650 2.375 -0.9189 -0.6361 0.3616 49247TIP3 H257805 2.201 4.568 2.380 -0.2270 0.3335 -0.7674 49248TIP3 OH257806 8.961 11.288 19.315 -0.8936 -0.1316 0.3082 49248TIP3 H157807 9.050 11.267 19.344 -1.0201 -0.0525 0.7595 49248TIP3 H257808 8.968 11.377 19.280 0.1143 -1.5614 -3.6426 49249TIP3 OH257809 8.583 10.778 10.587 -0.0536 -0.0423 -0.1930 49249TIP3 H157810 8.537 10.762 10.504 -2.0049 -0.5948 0.9274 49249TIP3 H257811 8.648 10.708 10.592 0.0340 -0.0491 -1.2118 49250TIP3 OH257812 7.729 9.206 19.946 -0.1067 -0.2112 -0.2644 49250TIP3 H157813 7.731 9.110 19.955 -0.0285 -0.0882 1.3105 49250TIP3 H257814 7.643 9.224 19.908 -0.6702 -0.8503 0.6369 49251TIP3 OH257815 9.678 7.357 20.362 -0.0997 -0.1285 -0.0700 49251TIP3 H157816 9.615 7.428 20.372 -1.7669 -1.2905 -1.4929 49251TIP3 H257817 9.651 7.292 20.428 -0.2171 -0.4905 -0.4666 49252TIP3 OH257818 6.341 7.021 18.889 0.1478 -0.4856 -0.0276 49252TIP3 H157819 6.416 7.079 18.903 0.4809 -0.7394 -0.7189 49252TIP3 H257820 6.266 7.069 18.925 0.6638 -0.3159 0.8520 49253TIP3 OH257821 9.730 1.215 21.450 -0.1952 -0.4814 -0.1603 49253TIP3 H157822 9.762 1.301 21.480 -1.5776 -0.0132 0.0351 49253TIP3 H257823 9.720 1.164 21.530 -0.2870 -0.5008 -0.1844 49254TIP3 OH257824 8.460 10.060 1.666 -0.2011 -0.1129 -0.6249 49254TIP3 H157825 8.537 10.075 1.720 0.0323 -0.3465 -0.8868 49254TIP3 H257826 8.436 10.147 1.633 0.6931 -0.1851 -1.5307 49255TIP3 OH257827 4.681 3.026 9.291 -0.1341 0.3822 -0.1156 49255TIP3 H157828 4.671 3.114 9.254 -1.4993 0.1178 -0.4483 49255TIP3 H257829 4.753 3.034 9.353 0.8915 1.3234 -1.3683 49256TIP3 OH257830 6.588 0.763 1.809 -0.0654 -0.1156 0.1017 49256TIP3 H157831 6.597 0.729 1.898 -0.5067 -0.2768 0.0876 49256TIP3 H257832 6.583 0.858 1.820 1.0004 -0.0512 0.1545 49257TIP3 OH257833 10.044 0.045 2.840 0.0251 0.2450 0.3793 49257TIP3 H157834 9.965 0.017 2.885 0.7768 0.4104 1.8413 49257TIP3 H257835 10.116 0.020 2.898 0.9495 1.5725 -0.1382 49258TIP3 OH257836 8.526 8.566 4.064 0.2627 -0.5202 -0.7019 49258TIP3 H157837 8.518 8.662 4.059 -0.2560 -0.4270 1.1027 49258TIP3 H257838 8.605 8.551 4.115 -0.0469 -1.0316 -0.3611 49259TIP3 OH257839 6.448 9.708 21.692 -1.1748 0.2813 -0.4838 49259TIP3 H157840 6.540 9.684 21.676 -1.1940 -0.5325 0.4968 49259TIP3 H257841 6.401 9.625 21.686 -1.8890 0.7218 -1.1617 49260TIP3 OH257842 8.042 1.720 2.144 0.0946 0.1427 -0.3607 49260TIP3 H157843 7.963 1.668 2.130 -0.0109 0.5052 -1.1354 49260TIP3 H257844 8.090 1.714 2.061 1.0849 -0.4118 0.2243 49261TIP3 OH257845 8.357 5.267 21.407 -0.0012 0.0249 0.6213 49261TIP3 H157846 8.354 5.184 21.454 2.4977 -0.7041 -0.3119 49261TIP3 H257847 8.438 5.308 21.438 1.4042 -0.1812 -2.3800 49262TIP3 OH257848 6.733 9.516 0.545 -0.5251 -0.6279 0.4511 49262TIP3 H157849 6.697 9.565 0.618 2.2686 -0.3969 1.8277 49262TIP3 H257850 6.708 9.425 0.562 -0.0807 -0.5460 1.6147 49263TIP3 OH257851 11.408 3.836 2.847 0.2729 -0.2551 -0.4200 49263TIP3 H157852 11.353 3.906 2.811 0.8093 -0.1523 -1.0767 49263TIP3 H257853 11.349 3.785 2.902 -0.6108 -0.4430 -1.4905 49264TIP3 OH257854 11.315 0.896 3.110 0.3235 0.1455 0.2461 49264TIP3 H157855 11.363 0.965 3.064 -0.7203 -0.2845 -1.5952 49264TIP3 H257856 11.231 0.890 3.064 0.4900 -2.5351 0.1148 49265TIP3 OH257857 2.432 7.667 12.609 0.3321 0.5709 -0.2273 49265TIP3 H157858 2.365 7.736 12.615 -1.0894 -0.8813 1.5593 49265TIP3 H257859 2.453 7.646 12.700 2.4995 0.2416 -0.7478 49266TIP3 OH257860 5.998 6.183 20.205 -0.2085 -0.2271 -0.1445 49266TIP3 H157861 5.953 6.220 20.281 0.0700 -0.1098 -0.0391 49266TIP3 H257862 5.927 6.143 20.153 -0.3627 -0.5587 0.3173 49267TIP3 OH257863 5.195 1.235 20.764 0.0785 0.9118 0.4209 49267TIP3 H157864 5.124 1.293 20.737 -0.0883 0.3417 -0.4115 49267TIP3 H257865 5.254 1.232 20.688 0.5608 0.7197 0.7934 49268TIP3 OH257866 6.113 7.968 21.093 0.3836 0.3608 -0.4653 49268TIP3 H157867 6.020 7.946 21.085 0.3715 0.5837 -0.9731 49268TIP3 H257868 6.159 7.887 21.074 0.2805 -0.3772 1.9968 49269TIP3 OH257869 6.544 10.004 19.118 -0.6237 0.5235 0.4867 49269TIP3 H157870 6.623 9.996 19.065 0.4905 2.1217 1.7983 49269TIP3 H257871 6.516 10.095 19.105 -0.7303 0.7405 2.0462 49270TIP3 OH257872 1.476 6.816 21.925 -0.4469 -0.0083 1.1396 49270TIP3 H157873 1.525 6.734 21.920 0.7088 0.5962 1.8045 49270TIP3 H257874 1.477 6.850 21.836 -0.8313 -0.6499 0.8842 49271TIP3 OH257875 4.930 10.265 0.147 -0.0849 0.4917 -0.8841 49271TIP3 H157876 4.847 10.292 0.186 -0.6089 0.6652 -2.0777 49271TIP3 H257877 4.947 10.179 0.185 -0.4099 0.7875 -0.0464 49272TIP3 OH257878 5.301 7.970 1.848 0.4732 0.5015 -0.1305 49272TIP3 H157879 5.276 7.956 1.939 0.5754 -1.3451 -0.3431 49272TIP3 H257880 5.218 7.976 1.801 0.4042 2.2835 0.1529 49273TIP3 OH257881 10.891 9.056 21.247 0.3182 -0.1994 0.1235 49273TIP3 H157882 10.858 8.967 21.235 -1.1753 0.5328 -1.5239 49273TIP3 H257883 10.936 9.077 21.165 -1.1224 1.2514 -0.3560 49274TIP3 OH257884 1.553 10.201 22.014 -0.7636 0.5082 -0.1399 49274TIP3 H157885 1.574 10.273 22.074 -1.2114 -0.6343 1.4573 49274TIP3 H257886 1.468 10.169 22.044 0.0000 -1.5088 0.0443 49275TIP3 OH257887 5.084 7.431 21.901 -0.0910 -0.5198 0.2741 49275TIP3 H157888 5.147 7.359 21.911 -0.4079 -0.8877 -0.2817 49275TIP3 H257889 5.004 7.398 21.941 -0.6954 -1.1146 -1.3154 49276TIP3 OH257890 2.181 6.744 0.581 0.2185 0.0522 0.4973 49276TIP3 H157891 2.139 6.743 0.495 -1.2249 0.4409 1.1624 49276TIP3 H257892 2.252 6.681 0.574 0.9390 1.0204 -1.3633 49277TIP3 OH257893 1.607 9.004 19.409 0.1407 -0.3489 0.3063 49277TIP3 H157894 1.619 9.055 19.329 -2.0542 -0.4949 -0.1803 49277TIP3 H257895 1.629 9.065 19.480 -1.0192 0.8578 -0.3184 49278TIP3 OH257896 0.386 10.614 2.297 -0.5970 -0.0395 0.4844 49278TIP3 H157897 0.333 10.623 2.218 -2.1647 -2.0858 1.2164 49278TIP3 H257898 0.476 10.630 2.268 -1.1971 -0.1699 -1.5801 49279TIP3 OH257899 1.077 10.187 21.957 0.1641 -0.1548 0.4580 49279TIP3 H157900 1.089 10.236 21.876 -2.6428 -0.4982 -0.2630 49279TIP3 H257901 1.094 10.251 22.026 -0.3895 1.0059 -0.4497 49280TIP3 OH257902 5.490 5.301 1.204 0.3558 0.2075 0.0829 49280TIP3 H157903 5.497 5.205 1.201 -0.0503 0.1979 -0.8161 49280TIP3 H257904 5.444 5.324 1.124 0.3007 1.1520 0.3783 49281TIP3 OH257905 5.828 1.518 20.674 -0.4811 -0.3272 -0.0854 49281TIP3 H157906 5.763 1.538 20.606 -0.6952 -1.1691 -0.1330 49281TIP3 H257907 5.909 1.504 20.625 -0.5289 -0.4611 -0.1271 49282TIP3 OH257908 0.324 1.754 21.712 0.2741 0.0032 0.3491 49282TIP3 H157909 0.378 1.742 21.634 0.1916 0.1456 0.2691 49282TIP3 H257910 0.237 1.725 21.686 0.3307 -0.3074 0.5047 49283TIP3 OH257911 9.298 8.259 20.952 -0.2017 0.3752 -0.3690 49283TIP3 H157912 9.373 8.318 20.951 -0.3089 0.5520 -2.2789 49283TIP3 H257913 9.327 8.181 20.904 -0.7943 -0.1604 0.1133 49284TIP3 OH257914 5.471 1.973 22.142 -0.3177 -0.7199 -0.1304 49284TIP3 H157915 5.397 1.994 22.084 -0.8265 -0.2665 0.6613 49284TIP3 H257916 5.549 1.996 22.091 -0.8003 1.6375 0.0702 49285TIP3 OH257917 0.350 3.479 22.331 -0.8535 -0.2817 -0.3811 49285TIP3 H157918 0.382 3.506 22.245 -1.5898 0.3014 -0.4762 49285TIP3 H257919 0.413 3.412 22.359 0.0037 0.2890 -0.8995 49286TIP3 OH257920 5.139 6.902 1.944 0.0130 0.8462 -0.2661 49286TIP3 H157921 5.149 6.827 2.002 -0.2182 0.2146 -1.0342 49286TIP3 H257922 5.044 6.919 1.942 0.0824 1.2944 0.0725 49287TIP3 OH257923 2.801 5.802 1.485 -0.1860 -0.3150 -0.7101 49287TIP3 H157924 2.757 5.801 1.401 0.6262 -0.9397 -1.1430 49287TIP3 H257925 2.732 5.785 1.549 -0.6433 -0.8500 -1.3352 49288TIP3 OH257926 5.431 11.081 19.838 0.2574 -0.0733 0.8366 49288TIP3 H157927 5.397 11.068 19.750 -0.3301 0.0170 1.0416 49288TIP3 H257928 5.422 11.175 19.854 -0.8668 -0.2705 1.4676 49289TIP3 OH257929 1.384 8.865 18.462 -0.1113 0.1074 -0.2079 49289TIP3 H157930 1.344 8.786 18.426 -0.4142 0.4025 -0.5374 49289TIP3 H257931 1.414 8.841 18.549 -1.4001 0.0020 0.2163 49290TIP3 OH257932 7.722 4.847 2.466 0.2530 -0.0176 -0.3613 49290TIP3 H157933 7.804 4.892 2.484 0.3485 0.3691 -1.6771 49290TIP3 H257934 7.710 4.855 2.372 -2.0658 1.3171 -0.0522 49291TIP3 OH257935 9.902 4.687 20.189 0.1667 -0.0510 0.4991 49291TIP3 H157936 9.823 4.644 20.220 0.0192 -1.1030 -1.2025 49291TIP3 H257937 9.974 4.632 20.222 0.0598 -0.4961 0.0134 49292TIP3 OH257938 9.255 7.936 3.206 0.1130 -0.1605 0.6802 49292TIP3 H157939 9.299 7.887 3.136 -0.0229 -0.6063 0.9068 49292TIP3 H257940 9.222 7.869 3.266 -2.1049 0.0774 -0.1911 49293TIP3 OH257941 8.833 0.438 2.401 -0.0300 0.0459 -0.0595 49293TIP3 H157942 8.884 0.396 2.332 1.0485 0.9098 0.1955 49293TIP3 H257943 8.866 0.399 2.482 -0.5635 -0.1999 0.0470 49294TIP3 OH257944 5.548 6.538 0.646 -0.4601 -0.8312 -0.2403 49294TIP3 H157945 5.606 6.613 0.656 -1.4024 -0.3127 1.9774 49294TIP3 H257946 5.605 6.462 0.656 0.2275 -0.3742 -0.6717 49295TIP3 OH257947 10.726 1.815 20.317 -0.0863 0.3486 0.1789 49295TIP3 H157948 10.633 1.821 20.297 -0.1284 -1.8670 -0.5483 49295TIP3 H257949 10.769 1.827 20.232 0.0642 -2.2389 -0.1852 49296TIP3 OH257950 7.900 10.310 21.619 -0.3077 -0.1103 -0.3258 49296TIP3 H157951 7.907 10.328 21.713 1.9157 -0.4913 -0.3781 49296TIP3 H257952 7.806 10.321 21.600 -0.5087 2.0150 1.4973 49297TIP3 OH257953 6.763 2.098 19.316 0.2972 -0.3570 0.4401 49297TIP3 H157954 6.751 2.114 19.222 -3.3934 -0.0621 0.8209 49297TIP3 H257955 6.794 2.007 19.321 -1.6022 -1.1750 -1.0895 49298TIP3 OH257956 0.213 9.670 20.735 0.0328 0.6037 -0.2260 49298TIP3 H157957 0.281 9.624 20.686 0.7745 0.9585 0.4314 49298TIP3 H257958 0.189 9.609 20.805 0.4179 0.8682 0.1467 49299TIP3 OH257959 0.552 7.091 1.753 0.2496 -0.3076 -0.1372 49299TIP3 H157960 0.560 7.185 1.771 0.7558 0.1138 -2.2601 49299TIP3 H257961 0.470 7.066 1.795 0.1107 1.0764 0.4945 49300TIP3 OH257962 4.514 7.840 21.724 0.0818 -0.5736 -0.0823 49300TIP3 H157963 4.559 7.868 21.645 -0.5755 -0.0564 -0.2803 49300TIP3 H257964 4.543 7.749 21.737 -0.0873 -0.7827 -1.1121 49301TIP3 OH257965 9.402 2.785 22.497 0.0014 -1.0855 0.3248 49301TIP3 H157966 9.419 2.702 22.453 0.9922 -0.2741 -0.8697 49301TIP3 H257967 9.378 2.845 22.427 0.5969 -0.0200 1.0130 49302TIP3 OH257968 0.288 4.739 1.821 -0.5201 -0.0816 0.4840 49302TIP3 H157969 0.343 4.669 1.857 -0.0343 -0.3915 -0.8087 49302TIP3 H257970 0.216 4.747 1.884 -0.1022 -1.1069 1.1318 49303TIP3 OH257971 4.679 8.547 22.226 -0.3525 -0.1550 -0.7610 49303TIP3 H157972 4.734 8.603 22.280 -0.1471 -1.8806 0.9154 49303TIP3 H257973 4.740 8.482 22.189 -0.9127 -0.6812 -0.7829 49304TIP3 OH257974 8.385 11.123 22.370 -0.2584 0.1994 0.2386 49304TIP3 H157975 8.292 11.110 22.388 -0.5080 0.6435 -0.6677 49304TIP3 H257976 8.387 11.166 22.284 0.7276 1.3899 0.8371 49305TIP3 OH257977 7.986 7.268 20.885 0.0476 0.3731 -0.5212 49305TIP3 H157978 8.007 7.362 20.879 -0.9563 0.5423 -1.7616 49305TIP3 H257979 8.003 7.246 20.977 -0.4137 1.9472 -0.0164 49306TIP3 OH257980 10.679 4.804 21.761 -0.3809 -0.1619 0.0993 49306TIP3 H157981 10.689 4.715 21.794 -0.0124 -0.1126 0.1253 49306TIP3 H257982 10.596 4.835 21.799 -0.0190 -0.1402 0.9042 49307TIP3 OH257983 11.304 5.283 21.509 -0.0980 0.1486 -0.2970 49307TIP3 H157984 11.350 5.281 21.425 1.0944 0.4092 0.3265 49307TIP3 H257985 11.231 5.344 21.495 0.0908 0.2017 -1.1317 49308TIP3 OH257986 7.473 4.058 20.913 -0.0309 -0.5533 -0.3443 49308TIP3 H157987 7.444 4.138 20.870 1.2968 1.1666 1.7283 49308TIP3 H257988 7.407 4.043 20.982 0.2680 -0.6503 -0.0770 49309TIP3 OH257989 7.011 8.466 21.407 -0.2480 0.1670 0.0782 49309TIP3 H157990 6.923 8.440 21.380 -1.0993 2.5235 0.2985 49309TIP3 H257991 6.996 8.523 21.483 1.3611 1.5134 -0.5646 49310TIP3 OH257992 9.989 5.989 1.724 -0.1263 -0.0365 0.4245 49310TIP3 H157993 9.911 5.933 1.733 -0.3197 0.1526 -0.0575 49310TIP3 H257994 10.061 5.933 1.753 -0.4007 -0.3136 0.5911 49311TIP3 OH257995 8.960 9.802 19.517 0.4893 0.0165 -0.5662 49311TIP3 H157996 9.006 9.718 19.516 1.4898 0.5586 -0.4413 49311TIP3 H257997 8.974 9.837 19.605 1.0724 0.8550 -0.9824 49312TIP3 OH257998 8.102 10.854 21.875 0.1696 -0.0320 -0.0304 49312TIP3 H157999 8.045 10.797 21.927 0.5136 0.3235 0.7536 49312TIP3 H258000 8.120 10.929 21.933 0.1921 0.5992 -0.8305 49313TIP3 OH258001 2.582 10.795 0.660 0.7398 -0.4185 0.1422 49313TIP3 H158002 2.571 10.792 0.755 3.0270 2.8990 0.6811 49313TIP3 H258003 2.507 10.844 0.628 0.4997 -0.6477 0.3502 49314TIP3 OH258004 11.357 2.036 21.854 0.0308 0.3178 0.6004 49314TIP3 H158005 11.448 2.007 21.844 0.1834 0.9829 -0.0406 49314TIP3 H258006 11.345 2.048 21.948 1.8986 4.1496 0.5306 49315TIP3 OH258007 2.570 2.145 18.809 0.0802 -0.0365 0.2808 49315TIP3 H158008 2.612 2.149 18.723 1.2471 -0.5050 0.8027 49315TIP3 H258009 2.491 2.198 18.799 0.2387 -0.0063 -1.0507 49316TIP3 OH258010 11.206 0.317 20.146 -0.1627 1.0598 0.2185 49316TIP3 H158011 11.253 0.238 20.175 -1.8993 -0.4115 -0.7370 49316TIP3 H258012 11.223 0.322 20.052 -0.8728 1.2511 0.0994 49317TIP3 OH258013 0.690 2.892 21.240 -0.0590 0.3182 0.1625 49317TIP3 H158014 0.621 2.957 21.223 0.5764 1.5230 1.9731 49317TIP3 H258015 0.644 2.820 21.284 -0.4520 0.3355 -0.2081 49318TIP3 OH258016 11.464 11.189 18.644 -0.1093 0.0273 0.1890 49318TIP3 H158017 11.541 11.137 18.667 0.0914 0.3523 0.2582 49318TIP3 H258018 11.499 11.263 18.595 -0.3835 0.1480 0.1726 49319TIP3 OH258019 3.638 4.188 2.339 0.1489 0.0112 -0.1142 49319TIP3 H158020 3.692 4.195 2.417 0.5522 1.0844 -0.4644 49319TIP3 H258021 3.588 4.269 2.337 -2.6325 -1.5522 0.9934 49320TIP3 OH258022 6.691 0.594 2.075 -0.1123 0.1576 0.6350 49320TIP3 H158023 6.738 0.546 2.144 -0.3577 0.1858 0.8218 49320TIP3 H258024 6.647 0.525 2.024 1.2637 0.0089 -0.4036 49321TIP3 OH258025 10.482 3.750 21.608 -0.2299 0.2780 -0.2435 49321TIP3 H158026 10.495 3.697 21.529 1.2563 0.6034 -0.2429 49321TIP3 H258027 10.403 3.801 21.590 -0.6795 -0.6359 -0.9556 49322TIP3 OH258028 8.967 10.248 1.178 -0.2932 -0.3495 0.1496 49322TIP3 H158029 8.887 10.283 1.216 -0.4205 -0.3923 -0.0778 49322TIP3 H258030 9.017 10.326 1.153 -0.3227 -0.3243 0.1709 49323TIP3 OH258031 4.750 11.313 20.347 0.0121 -0.1215 0.0799 49323TIP3 H158032 4.758 11.384 20.284 -0.3169 -0.6375 -0.5515 49323TIP3 H258033 4.664 11.274 20.329 0.4306 -1.0542 0.0121 49324TIP3 OH258034 7.687 0.372 21.420 -0.2178 -0.2944 -0.2195 49324TIP3 H158035 7.644 0.289 21.397 -0.6568 0.1818 -1.1705 49324TIP3 H258036 7.626 0.415 21.479 0.0282 -0.6572 0.3054 49325TIP3 OH258037 9.674 2.913 0.914 -0.2081 -0.5233 -0.3439 49325TIP3 H158038 9.601 2.852 0.903 0.3894 -1.2400 -0.4216 49325TIP3 H258039 9.653 2.987 0.856 -0.8518 -0.7348 -0.3830 49326TIP3 OH258040 1.339 2.956 20.354 0.3481 -0.0428 -0.3701 49326TIP3 H158041 1.364 2.988 20.440 0.5638 -1.6790 0.2115 49326TIP3 H258042 1.264 2.898 20.370 2.0077 -2.4992 -0.8542 49327TIP3 OH258043 1.396 3.704 22.162 -0.5319 0.1298 0.0480 49327TIP3 H158044 1.455 3.723 22.235 -1.3886 -0.1031 0.8245 49327TIP3 H258045 1.308 3.713 22.199 -0.9855 -0.2300 -0.8978 49328TIP3 OH258046 10.829 3.510 20.937 -0.4796 -0.0728 -0.2682 49328TIP3 H158047 10.889 3.539 20.868 0.6862 -0.4326 0.5586 49328TIP3 H258048 10.809 3.590 20.986 -1.3984 0.2022 -1.0774 49329TIP3 OH258049 8.193 8.528 1.928 -0.2116 -0.0011 -0.5873 49329TIP3 H158050 8.264 8.591 1.915 -0.3537 0.5091 0.8661 49329TIP3 H258051 8.223 8.473 2.001 -0.5202 -0.9827 -1.1902 49330TIP3 OH258052 0.304 6.637 0.461 -0.4239 -0.7918 0.5305 49330TIP3 H158053 0.355 6.556 0.459 1.4611 0.3646 -0.7722 49330TIP3 H258054 0.214 6.608 0.479 0.2652 -3.1121 0.5501 49331TIP3 OH258055 5.625 6.352 18.996 -0.3092 -0.5997 -0.2237 49331TIP3 H158056 5.694 6.416 18.979 -0.3983 -0.7677 -1.3046 49331TIP3 H258057 5.637 6.326 19.087 0.3466 0.2143 -0.0715 49332TIP3 OH258058 5.707 6.929 0.736 -0.4284 -0.2052 -0.0562 49332TIP3 H158059 5.728 6.952 0.826 1.7428 -1.2433 -0.2316 49332TIP3 H258060 5.700 7.013 0.690 1.0086 0.2805 0.5700 49333TIP3 OH258061 8.973 10.848 2.197 0.2631 0.3393 -0.1788 49333TIP3 H158062 8.999 10.910 2.129 -0.3697 -0.5322 -1.2543 49333TIP3 H258063 9.046 10.786 2.202 -0.7779 -1.1197 -1.9830 49334TIP3 OH258064 2.147 11.094 19.350 0.1971 -0.0391 -0.2798 49334TIP3 H158065 2.206 11.165 19.326 0.2113 -0.1214 -0.4933 49334TIP3 H258066 2.188 11.052 19.426 1.3977 -1.2850 -1.5655 49335TIP3 OH258067 2.721 7.018 1.653 -0.3496 -0.3839 -0.7992 49335TIP3 H158068 2.746 6.972 1.573 -0.2583 0.1858 -1.1070 49335TIP3 H258069 2.718 6.951 1.720 0.8946 -0.6516 -1.0003 49336TIP3 OH258070 2.614 0.864 2.956 0.2892 -0.1665 0.3601 49336TIP3 H158071 2.533 0.888 2.913 0.2689 -0.8297 0.0187 49336TIP3 H258072 2.587 0.832 3.042 0.0477 -1.6389 -0.2313 49337TIP3 OH258073 6.782 8.379 21.322 -0.7575 0.4220 0.0121 49337TIP3 H158074 6.714 8.441 21.296 -0.0301 0.4724 -1.9362 49337TIP3 H258075 6.767 8.303 21.266 1.6011 0.9791 -1.5019 49338TIP3 OH258076 2.477 6.169 0.580 -0.1802 0.0064 -0.3451 49338TIP3 H158077 2.424 6.160 0.659 1.1966 0.4472 0.6748 49338TIP3 H258078 2.501 6.079 0.557 -1.7548 -0.2456 -1.1352 49339TIP3 OH258079 11.327 4.878 2.485 -0.2841 -0.0903 -0.4296 49339TIP3 H158080 11.358 4.906 2.399 0.5020 0.3780 -0.0073 49339TIP3 H258081 11.278 4.797 2.468 0.4166 -0.3630 -1.2323 49340TIP3 OH258082 10.674 1.144 0.844 0.0149 -0.1855 0.0517 49340TIP3 H158083 10.604 1.204 0.869 0.5105 0.7020 -0.6457 49340TIP3 H258084 10.745 1.201 0.815 0.4012 -1.1108 -0.8685 49341TIP3 OH258085 1.851 10.298 0.059 -0.3745 -0.3440 0.4561 49341TIP3 H158086 1.821 10.210 0.036 -0.9735 -0.2685 0.9160 49341TIP3 H258087 1.914 10.285 0.130 -0.8781 -0.3743 0.9056 49342TIP3 OH258088 7.240 2.505 1.926 -0.2941 -0.2656 0.4302 49342TIP3 H158089 7.245 2.446 2.001 -2.5154 -0.6363 0.3278 49342TIP3 H258090 7.327 2.498 1.886 0.5408 -1.0062 2.2195 49343TIP3 OH258091 3.699 2.720 19.477 0.0461 -0.3096 -0.7092 49343TIP3 H158092 3.791 2.738 19.496 -0.1479 0.1794 -0.2200 49343TIP3 H258093 3.651 2.786 19.526 -0.5089 0.5294 -2.3313 49344TIP3 OH258094 10.190 2.772 21.971 0.2734 0.2491 0.7019 49344TIP3 H158095 10.200 2.757 22.065 -2.7202 1.0578 1.2658 49344TIP3 H258096 10.173 2.866 21.963 1.5774 0.4043 -0.8217 49345TIP3 OH258097 4.691 8.539 21.872 -0.2108 -0.4086 0.1899 49345TIP3 H158098 4.759 8.552 21.806 -0.7081 -1.5786 -0.6070 49345TIP3 H258099 4.712 8.454 21.911 -0.4305 -0.1362 0.9165 49346TIP3 OH258100 6.981 0.565 3.368 0.1006 -0.1784 -0.5020 49346TIP3 H158101 6.987 0.637 3.431 0.7303 0.3044 -1.1027 49346TIP3 H258102 7.054 0.507 3.389 -0.1711 -0.4405 -0.2721 49347TIP3 OH258103 5.670 6.480 22.449 0.0911 0.2406 -0.4182 49347TIP3 H158104 5.704 6.566 22.473 0.8052 -0.3383 0.6917 49347TIP3 H258105 5.717 6.419 22.505 0.1074 -0.9476 -1.6882 49348TIP3 OH258106 4.609 1.435 0.120 -0.2329 0.3453 -0.2950 49348TIP3 H158107 4.690 1.436 0.171 -0.2265 -0.6985 -0.2621 49348TIP3 H258108 4.551 1.375 0.168 -0.7712 0.5351 -0.6968 49349TIP3 OH258109 6.678 0.714 21.528 -0.5036 0.3995 0.1447 49349TIP3 H158110 6.600 0.702 21.474 -1.2911 0.8575 1.1524 49349TIP3 H258111 6.652 0.778 21.594 -0.2151 -1.5803 2.2918 49350TIP3 OH258112 4.212 10.426 21.081 -0.3812 -0.1579 0.8506 49350TIP3 H158113 4.299 10.435 21.041 -0.0470 -0.8242 1.4092 49350TIP3 H258114 4.229 10.431 21.175 -0.9673 -0.1954 0.9601 49351TIP3 OH258115 2.404 6.778 20.332 -0.0623 0.1049 0.2408 49351TIP3 H158116 2.452 6.706 20.291 -0.3745 0.4147 -0.6715 49351TIP3 H258117 2.324 6.786 20.281 -0.1535 0.9253 0.5058 49352TIP3 OH258118 1.255 10.735 19.816 -0.0584 0.3854 -0.0538 49352TIP3 H158119 1.301 10.815 19.790 0.2553 -0.3293 -1.8561 49352TIP3 H258120 1.283 10.669 19.752 -1.8008 -0.6684 0.2028 49353TIP3 OH258121 5.732 7.746 17.284 0.5176 0.6976 0.6593 49353TIP3 H158122 5.776 7.736 17.368 1.7103 1.9038 0.2018 49353TIP3 H258123 5.802 7.741 17.219 -0.3723 -0.1393 -0.2870 49354TIP3 OH258124 4.197 10.104 19.086 0.0362 0.2966 0.1853 49354TIP3 H158125 4.267 10.097 19.151 2.2366 -0.0561 -2.0591 49354TIP3 H258126 4.162 10.015 19.080 -0.9003 0.5468 1.5727 49355TIP3 OH258127 7.211 11.431 0.765 0.6100 0.2168 -0.1961 49355TIP3 H158128 7.130 11.384 0.744 1.6441 -1.4833 -0.5526 49355TIP3 H258129 7.247 11.455 0.680 0.3819 1.1958 -0.0289 49356TIP3 OH258130 1.330 6.768 21.147 -0.1766 -0.0879 0.4965 49356TIP3 H158131 1.362 6.743 21.060 -0.4939 -0.4453 0.4812 49356TIP3 H258132 1.295 6.687 21.184 -1.9194 0.4641 0.1405 49357TIP3 OH258133 8.829 1.782 0.005 0.1399 0.3422 -0.2560 49357TIP3 H158134 8.903 1.722 -0.000 1.3254 1.5402 1.6721 49357TIP3 H258135 8.863 1.859 0.051 -2.3455 0.8646 0.8619 49358TIP3 OH258136 9.040 8.875 2.875 0.1166 -0.8442 0.4132 49358TIP3 H158137 9.055 8.789 2.913 -1.4528 -0.6985 1.4338 49358TIP3 H258138 8.960 8.906 2.916 0.5373 1.0279 -0.0760 49359TIP3 OH258139 7.448 8.320 19.700 0.3055 -0.2179 0.5773 49359TIP3 H158140 7.363 8.363 19.689 1.0911 1.5584 0.9599 49359TIP3 H258141 7.430 8.244 19.754 -0.7974 1.2178 2.3500 49360TIP3 OH258142 5.720 6.657 19.725 0.1674 0.1574 -0.3070 49360TIP3 H158143 5.757 6.569 19.716 1.2826 0.5174 0.5223 49360TIP3 H258144 5.789 6.715 19.694 -0.5076 0.7611 -0.7065 49361TIP3 OH258145 11.342 0.938 2.600 0.2677 0.2425 0.4516 49361TIP3 H158146 11.259 0.915 2.558 1.4837 0.9516 -2.6526 49361TIP3 H258147 11.346 1.033 2.596 0.8565 0.2710 1.4137 49362TIP3 OH258148 3.276 5.837 0.348 0.1267 0.3954 0.8558 49362TIP3 H158149 3.292 5.797 0.262 2.7800 0.5437 1.1909 49362TIP3 H258150 3.187 5.810 0.371 -0.9723 0.9299 -2.2092 49363TIP3 OH258151 3.182 6.997 18.974 -0.4981 -0.1430 0.1522 49363TIP3 H158152 3.092 7.006 19.004 -0.2087 -1.1785 1.4725 49363TIP3 H258153 3.224 7.080 18.998 -1.1015 0.3810 -0.5632 49364TIP3 OH258154 6.376 9.422 19.910 0.1115 -0.0117 -1.1104 49364TIP3 H158155 6.403 9.380 19.991 0.7731 2.1734 -0.1359 49364TIP3 H258156 6.377 9.351 19.845 2.8659 -1.1740 0.0411 49365TIP3 OH258157 7.443 7.204 21.960 0.5321 0.2695 -0.3440 49365TIP3 H158158 7.375 7.225 22.024 3.8012 1.8356 3.0901 49365TIP3 H258159 7.427 7.113 21.935 -1.5242 -0.1064 2.0004 49366TIP3 OH258160 2.001 8.966 19.955 -0.5420 -0.2784 -0.5082 49366TIP3 H158161 1.983 9.023 20.030 -2.4616 -0.2713 -0.9421 49366TIP3 H258162 1.915 8.944 19.919 0.2575 -1.6201 -1.7325 49367TIP3 OH258163 0.014 9.404 0.108 0.1157 -0.7401 -0.4947 49367TIP3 H158164 0.035 9.311 0.100 -0.0562 -0.7914 -0.3638 49367TIP3 H258165 -0.007 9.432 0.019 0.6015 -0.7199 -0.6023 49368TIP3 OH258166 4.443 4.892 0.516 0.4706 -0.0765 -0.5092 49368TIP3 H158167 4.381 4.897 0.443 1.1863 2.3093 -1.0397 49368TIP3 H258168 4.405 4.948 0.584 1.6841 0.8978 -0.6023 49369TIP3 OH258169 8.447 5.356 20.926 0.4779 0.3824 -0.1766 49369TIP3 H158170 8.495 5.433 20.896 -1.3682 1.7440 0.1849 49369TIP3 H258171 8.372 5.350 20.868 1.4199 -2.2244 -1.2904 49370TIP3 OH258172 5.731 11.559 2.009 0.1585 -0.0594 -0.0548 49370TIP3 H158173 5.750 11.653 2.007 -0.7451 0.1266 -0.3889 49370TIP3 H258174 5.815 11.517 1.994 0.3237 0.7264 -1.5375 49371TIP3 OH258175 7.344 8.947 2.796 -0.4624 -0.2071 -0.5875 49371TIP3 H158176 7.402 8.959 2.721 -0.2098 -2.0575 -0.7345 49371TIP3 H258177 7.258 8.974 2.764 0.2430 2.6733 -0.3317 49372TIP3 OH258178 8.475 8.721 0.096 -0.4310 0.1247 -0.0734 49372TIP3 H158179 8.423 8.674 0.161 -1.3150 2.2091 0.8082 49372TIP3 H258180 8.432 8.702 0.013 -1.4965 0.3207 0.4199 49373TIP3 OH258181 1.267 2.608 2.659 -0.0610 -0.5523 -0.3590 49373TIP3 H158182 1.314 2.664 2.598 3.4215 -2.8852 -0.1121 49373TIP3 H258183 1.219 2.547 2.603 -0.0641 -0.2550 -0.6858 49374TIP3 OH258184 4.489 11.186 20.171 0.0251 -0.1907 -0.1691 49374TIP3 H158185 4.506 11.132 20.094 1.5485 -1.1696 0.7800 49374TIP3 H258186 4.504 11.126 20.245 -1.7353 0.6138 0.8934 49375TIP3 OH258187 7.175 8.869 2.147 0.0026 -0.3503 -0.1386 49375TIP3 H158188 7.156 8.901 2.235 2.8141 0.8021 0.1704 49375TIP3 H258189 7.194 8.776 2.159 -2.0351 -0.7820 0.0150 49376TIP3 OH258190 1.650 8.544 1.862 -0.1018 -0.3388 0.0702 49376TIP3 H158191 1.746 8.551 1.861 -0.0386 -0.7573 1.4850 49376TIP3 H258192 1.628 8.536 1.955 -1.3765 -2.0201 -0.3466 49377TIP3 OH258193 6.788 0.622 3.178 0.0947 -0.2646 0.8326 49377TIP3 H158194 6.817 0.625 3.270 -0.5219 -1.4631 1.0856 49377TIP3 H258195 6.844 0.556 3.137 -0.5700 -0.7641 0.7070 49378TIP3 OH258196 5.224 0.931 22.180 -0.6111 0.1737 0.0597 49378TIP3 H158197 5.132 0.945 22.202 -0.4736 0.8778 0.2359 49378TIP3 H258198 5.269 1.006 22.219 0.3873 -1.4169 2.1459 49379TIP3 OH258199 4.836 2.675 19.743 0.2090 0.4070 -0.2827 49379TIP3 H158200 4.818 2.623 19.821 -0.2703 0.4516 -0.3632 49379TIP3 H258201 4.904 2.625 19.697 1.3194 0.9428 0.7133 49380TIP3 OH258202 11.048 5.781 0.223 -0.2087 -0.1086 -0.7644 49380TIP3 H158203 10.977 5.806 0.165 -1.0427 0.1818 0.3555 49380TIP3 H258204 11.075 5.695 0.190 -1.8595 -0.7623 -0.5167 49381TIP3 OH258205 9.753 5.396 2.318 -0.4822 -0.1543 0.0029 49381TIP3 H158206 9.758 5.310 2.277 -1.6497 -0.8362 1.1999 49381TIP3 H258207 9.840 5.411 2.353 0.2599 0.0046 -1.8091 49382TIP3 OH258208 6.999 9.399 21.002 -0.1655 -0.6260 -0.0081 49382TIP3 H158209 7.012 9.476 21.058 -0.7636 -1.7585 1.7776 49382TIP3 H258210 7.085 9.358 20.997 0.3211 0.4847 -1.5586 49383TIP3 OH258211 5.594 7.874 19.747 0.4542 -0.1155 -0.3063 49383TIP3 H158212 5.623 7.941 19.684 -0.6276 1.3801 0.7067 49383TIP3 H258213 5.614 7.912 19.833 0.0706 -1.2355 0.3020 49384TIP3 OH258214 5.003 0.129 0.839 0.0211 -0.0180 0.4035 49384TIP3 H158215 4.919 0.083 0.840 0.9019 -1.7400 -0.1363 49384TIP3 H258216 4.993 0.198 0.774 -0.8242 -0.5278 -0.0211 49385TIP3 OH258217 7.712 2.347 21.516 0.5489 0.3645 0.0277 49385TIP3 H158218 7.706 2.306 21.603 0.9977 1.0785 0.4021 49385TIP3 H258219 7.737 2.437 21.534 1.5310 0.2901 -0.8865 49386TIP3 OH258220 0.697 10.538 21.587 0.2176 -0.3002 0.1370 49386TIP3 H158221 0.679 10.496 21.502 0.8406 -1.3297 0.4917 49386TIP3 H258222 0.721 10.628 21.565 -2.3939 0.3008 -0.5692 49387TIP3 OH258223 1.545 11.444 19.924 -0.0760 0.1333 -0.2340 49387TIP3 H158224 1.454 11.471 19.908 0.4213 1.6981 -0.5862 49387TIP3 H258225 1.548 11.353 19.895 -1.2564 0.3848 -1.2393 49388TIP3 OH258226 3.162 9.719 19.758 0.5361 -0.3388 0.1049 49388TIP3 H158227 3.170 9.713 19.854 -0.0095 -4.0483 0.0677 49388TIP3 H258228 3.127 9.807 19.742 0.6307 0.4016 3.2812 49389TIP3 OH258229 11.112 6.173 18.526 -0.4089 0.7791 -0.2569 49389TIP3 H158230 11.154 6.191 18.610 -1.0654 0.8142 0.0700 49389TIP3 H258231 11.173 6.116 18.480 -0.0037 0.8372 0.2102 49390TIP3 OH258232 7.518 5.733 21.087 0.7973 -0.3259 0.7350 49390TIP3 H158233 7.486 5.814 21.047 -0.6227 -1.2398 -0.0706 49390TIP3 H258234 7.609 5.726 21.058 0.2926 -0.1240 -1.0121 49391TIP3 OH258235 2.307 8.342 1.130 -0.0584 -0.4764 -0.6750 49391TIP3 H158236 2.257 8.422 1.119 -0.6986 -0.5865 1.0377 49391TIP3 H258237 2.385 8.368 1.179 -0.6287 -0.9838 0.5421 49392TIP3 OH258238 2.823 3.183 19.192 -0.0880 0.0338 0.1932 49392TIP3 H158239 2.801 3.266 19.148 0.4662 0.2263 0.2785 49392TIP3 H258240 2.848 3.125 19.120 -1.7816 -0.4985 -0.0150 49393TIP3 OH258241 4.314 10.905 19.961 -0.5139 0.0551 -0.0492 49393TIP3 H158242 4.327 10.810 19.963 0.7494 0.1963 -0.6379 49393TIP3 H258243 4.262 10.924 20.039 0.3000 -0.9631 0.7623 49394TIP3 OH258244 2.678 7.145 20.612 0.3586 0.0579 -0.2059 49394TIP3 H158245 2.736 7.163 20.538 0.0050 -0.0648 -0.5152 49394TIP3 H258246 2.605 7.096 20.574 0.2627 -0.1650 0.2542 49395TIP3 OH258247 6.644 11.437 2.811 -0.3588 0.1711 -0.1593 49395TIP3 H158248 6.732 11.400 2.805 0.3410 1.7092 -0.0184 49395TIP3 H258249 6.639 11.500 2.739 -1.6087 -0.3861 -0.5890 49396TIP3 OH258250 7.602 6.507 3.484 -0.5393 0.2113 -0.4544 49396TIP3 H158251 7.546 6.543 3.552 -0.6352 0.2094 -0.5320 49396TIP3 H258252 7.661 6.447 3.530 -0.9239 -0.1628 -0.4355 49397TIP3 OH258253 4.566 0.248 2.099 0.1601 0.3614 -0.0940 49397TIP3 H158254 4.518 0.328 2.079 -0.6950 0.4284 2.0282 49397TIP3 H258255 4.586 0.254 2.192 0.1869 -1.8325 0.0971 49398TIP3 OH258256 5.273 1.627 22.233 0.5359 -0.7234 0.2368 49398TIP3 H158257 5.281 1.693 22.302 1.1099 0.4693 -0.9097 49398TIP3 H258258 5.358 1.583 22.230 0.1109 -1.6280 1.0866 49399TIP3 OH258259 2.443 4.310 18.946 0.3196 -0.9518 -0.1174 49399TIP3 H158260 2.523 4.336 18.992 0.1157 -1.0389 0.2899 49399TIP3 H258261 2.429 4.380 18.881 -1.7523 1.5744 2.7406 49400TIP3 OH258262 3.139 7.319 2.941 0.3129 0.4092 -0.3871 49400TIP3 H158263 3.103 7.353 3.024 1.6094 1.2996 -0.1676 49400TIP3 H258264 3.156 7.226 2.959 -1.7410 -0.0408 -0.4803 49401TIP3 OH258265 10.602 3.221 21.371 0.0841 -0.2726 0.5803 49401TIP3 H158266 10.609 3.127 21.353 0.6623 -0.3253 1.0157 49401TIP3 H258267 10.527 3.229 21.429 -1.0646 -0.2376 -0.8655 49402TIP3 OH258268 10.732 11.079 2.937 -0.3755 0.3137 -0.3370 49402TIP3 H158269 10.667 11.108 3.001 1.7369 1.9556 1.2150 49402TIP3 H258270 10.744 10.986 2.956 -1.1643 0.3474 0.3927 49403TIP3 OH258271 1.729 0.589 3.514 -0.5378 0.4007 -0.4301 49403TIP3 H158272 1.769 0.547 3.438 -1.2736 -2.9945 0.9038 49403TIP3 H258273 1.636 0.590 3.495 -0.8088 -1.1129 0.6146 49404TIP3 OH258274 8.377 8.962 2.338 -0.5651 0.8956 -0.1819 49404TIP3 H158275 8.335 8.930 2.258 0.3824 -0.4469 -0.1721 49404TIP3 H258276 8.470 8.942 2.327 -0.4573 0.3621 1.3847 49405TIP3 OH258277 8.458 6.748 20.359 0.0217 0.3627 -0.0553 49405TIP3 H158278 8.396 6.676 20.374 2.1472 -1.7174 -0.6960 49405TIP3 H258279 8.467 6.751 20.264 2.4372 -0.8536 0.0650 49406TIP3 OH258280 10.201 7.932 22.088 -0.4208 0.4513 -0.1870 49406TIP3 H158281 10.296 7.942 22.094 -0.1808 0.0312 -2.4753 49406TIP3 H258282 10.173 7.998 22.025 -1.5445 0.0613 -0.1222 49407TIP3 OH258283 5.189 10.953 18.296 -0.6413 1.0836 -0.0876 49407TIP3 H158284 5.099 10.981 18.315 -0.2601 1.1918 1.7228 49407TIP3 H258285 5.242 11.031 18.315 -0.1731 1.2061 -1.6932 49408TIP3 OH258286 10.662 4.726 0.946 -0.0993 -0.6090 0.2179 49408TIP3 H158287 10.676 4.730 0.851 1.8845 1.1906 0.5025 49408TIP3 H258288 10.633 4.814 0.969 -0.2659 -0.9450 1.3210 49409TIP3 OH258289 11.573 0.320 21.160 -0.2813 0.3706 -0.1086 49409TIP3 H158290 11.604 0.400 21.202 0.9384 0.7575 -1.6266 49409TIP3 H258291 11.509 0.351 21.096 -1.5968 -0.1391 0.9170 49410TIP3 OH258292 4.203 10.349 22.006 -0.2798 0.0129 -0.0842 49410TIP3 H158293 4.178 10.382 21.920 -1.9305 -0.3764 0.2091 49410TIP3 H258294 4.194 10.254 21.999 0.6294 -0.1016 0.2090 49411TIP3 OH258295 8.115 3.884 2.761 0.2652 -0.3590 0.1362 49411TIP3 H158296 8.194 3.937 2.765 -0.2131 0.2835 1.9748 49411TIP3 H258297 8.132 3.812 2.822 -0.7714 0.1206 1.0194 49412TIP3 OH258298 5.988 10.664 1.171 0.2433 -0.0686 -0.3032 49412TIP3 H158299 6.043 10.653 1.094 1.5715 0.1040 0.5845 49412TIP3 H258300 5.979 10.576 1.208 -0.4012 -0.1528 -0.6345 49413TIP3 OH258301 3.985 2.230 21.373 -0.0432 -0.0165 -0.0288 49413TIP3 H158302 3.946 2.207 21.457 -1.1456 0.3353 -0.4382 49413TIP3 H258303 3.973 2.153 21.318 -0.3502 0.1710 -0.2231 49414TIP3 OH258304 11.148 2.614 19.008 0.8506 0.0697 0.0499 49414TIP3 H158305 11.163 2.520 18.997 1.4644 0.0068 1.2976 49414TIP3 H258306 11.236 2.652 19.002 0.8023 0.3833 1.1667 49415TIP3 OH258307 5.559 8.682 2.301 0.0681 -0.0368 -0.1532 49415TIP3 H158308 5.579 8.588 2.295 1.2875 0.2624 -1.1787 49415TIP3 H258309 5.607 8.712 2.379 1.1488 0.0618 -0.8347 49416TIP3 OH258310 7.661 10.136 20.767 0.3857 -0.1832 -0.1467 49416TIP3 H158311 7.726 10.074 20.797 0.7994 0.2218 -0.1990 49416TIP3 H258312 7.593 10.135 20.835 -0.0232 -1.3055 -0.5528 49417TIP3 OH258313 1.824 8.206 1.937 0.0143 0.0761 -0.3615 49417TIP3 H158314 1.851 8.254 1.858 0.4726 -1.1640 -0.9883 49417TIP3 H258315 1.735 8.178 1.918 0.0341 -0.0055 -0.3339 49418TIP3 OH258316 6.135 3.229 0.463 0.6317 0.1577 0.2037 49418TIP3 H158317 6.153 3.136 0.474 2.4309 0.3562 -0.6506 49418TIP3 H258318 6.220 3.271 0.471 -0.1895 1.7868 0.8974 49419TIP3 OH258319 4.976 0.267 20.329 -0.0473 -0.6463 0.0977 49419TIP3 H158320 4.961 0.323 20.253 -1.1059 -0.0459 0.7131 49419TIP3 H258321 5.037 0.316 20.384 2.1269 -1.8583 -1.1329 49420TIP3 OH258322 7.440 4.360 20.068 0.2470 -0.2378 -0.1943 49420TIP3 H158323 7.384 4.305 20.124 -0.4582 0.9527 0.3110 49420TIP3 H258324 7.527 4.321 20.076 -0.5094 -2.2510 -1.1320 49421TIP3 OH258325 4.933 8.719 22.107 0.5660 -0.1285 -0.3502 49421TIP3 H158326 5.016 8.735 22.153 -0.2614 1.5294 0.6738 49421TIP3 H258327 4.870 8.705 22.178 -0.3298 0.2611 -1.0618 49422TIP3 OH258328 2.879 6.907 20.125 0.2840 -0.1507 -0.4326 49422TIP3 H158329 2.822 6.835 20.096 0.6943 -0.4539 -0.4879 49422TIP3 H258330 2.923 6.872 20.202 0.0206 0.2669 -0.0890 49423TIP3 OH258331 3.601 2.655 0.903 0.3579 -0.4751 0.4962 49423TIP3 H158332 3.566 2.621 0.820 0.3798 1.1384 -0.2145 49423TIP3 H258333 3.547 2.732 0.922 0.9603 -0.2834 1.4910 49424TIP3 OH258334 7.903 7.045 2.526 0.4350 -0.2189 -1.2412 49424TIP3 H158335 7.833 7.006 2.578 1.2685 -1.3057 -0.8991 49424TIP3 H258336 7.963 7.082 2.591 0.7247 -0.2474 -1.4935 49425TIP3 OH258337 6.719 6.653 20.011 0.7063 -0.4911 -0.1297 49425TIP3 H158338 6.705 6.651 19.916 -0.3794 -0.8696 0.0255 49425TIP3 H258339 6.632 6.668 20.047 1.1449 -0.1710 0.8064 49426TIP3 OH258340 1.781 8.498 2.319 -0.2913 0.2314 0.6689 49426TIP3 H158341 1.827 8.417 2.299 -0.4517 0.6135 -1.4470 49426TIP3 H258342 1.729 8.477 2.397 -0.2804 -1.6899 0.2158 49427TIP3 OH258343 3.045 8.092 2.687 -0.1262 0.4599 -0.2204 49427TIP3 H158344 3.070 8.179 2.655 -3.2272 0.8788 -1.9254 49427TIP3 H258345 3.112 8.033 2.652 -0.3630 1.6673 -2.9713 49428TIP3 OH258346 6.735 2.749 21.650 -0.0360 -0.6331 -0.1201 49428TIP3 H158347 6.641 2.759 21.665 -0.1515 -1.5079 -0.2416 49428TIP3 H258348 6.763 2.835 21.617 -0.5525 0.0116 1.0799 49429TIP3 OH258349 6.230 7.527 19.598 -0.3145 -0.2444 0.2253 49429TIP3 H158350 6.148 7.483 19.623 -0.3874 1.0651 2.5954 49429TIP3 H258351 6.248 7.586 19.671 2.7214 -0.4239 -0.2618 49430TIP3 OH258352 1.568 9.032 2.067 -0.1533 -0.3944 0.2039 49430TIP3 H158353 1.499 9.039 2.133 -0.9619 1.7238 -0.7952 49430TIP3 H258354 1.522 9.036 1.983 1.1347 0.7378 -0.4792 49431TIP3 OH258355 8.539 5.057 0.416 0.0654 -0.2793 -0.4631 49431TIP3 H158356 8.467 5.050 0.479 -0.0234 -1.3622 -0.6658 49431TIP3 H258357 8.617 5.037 0.467 0.1902 0.5163 -0.3300 49432TIP3 OH258358 9.214 5.339 1.182 -0.1110 0.2573 0.1941 49432TIP3 H158359 9.254 5.348 1.096 -0.3915 2.5121 0.2190 49432TIP3 H258360 9.144 5.406 1.182 -2.6624 -2.2136 0.8271 49433TIP3 OH258361 2.497 7.069 19.618 0.0102 0.0127 -0.9025 49433TIP3 H158362 2.433 7.018 19.668 -0.5968 2.0345 0.5088 49433TIP3 H258363 2.576 7.015 19.618 -0.2376 -0.4608 1.5503 49434TIP3 OH258364 3.543 11.073 20.231 0.5621 -0.1986 0.5142 49434TIP3 H158365 3.548 11.102 20.140 -0.1751 1.1287 0.8652 49434TIP3 H258366 3.525 11.153 20.280 -1.8504 -1.2852 1.5258 49435TIP3 OH258367 8.967 9.966 21.303 -0.5084 -0.8083 0.3187 49435TIP3 H158368 8.925 9.885 21.332 0.4876 -1.2749 0.4968 49435TIP3 H258369 8.947 9.971 21.209 -1.3674 -0.7546 0.4911 49436TIP3 OH258370 6.472 10.216 21.790 0.1087 0.0514 -0.2691 49436TIP3 H158371 6.469 10.124 21.763 1.1892 -0.4920 1.2847 49436TIP3 H258372 6.545 10.253 21.739 0.2837 -0.2067 -0.2094 49437TIP3 OH258373 2.463 7.948 2.488 -0.0973 0.0918 0.8922 49437TIP3 H158374 2.511 7.948 2.406 1.0912 0.0791 1.5726 49437TIP3 H258375 2.456 7.856 2.513 -1.1212 0.0318 0.4464 49438TIP3 OH258376 6.992 11.117 22.370 0.5227 0.0174 0.1495 49438TIP3 H158377 6.972 11.024 22.361 -0.6119 0.2796 -0.1626 49438TIP3 H258378 6.937 11.160 22.306 -0.3787 1.0664 1.5679 49439TIP3 OH258379 4.100 3.142 20.608 -0.1283 0.5193 0.0555 49439TIP3 H158380 4.108 3.167 20.700 0.1279 1.4877 -0.2189 49439TIP3 H258381 4.103 3.046 20.608 -1.3148 0.4522 1.1657 49440TIP3 OH258382 6.441 6.586 21.877 1.2279 0.1317 -0.1349 49440TIP3 H158383 6.474 6.598 21.966 1.3084 1.5339 -0.3257 49440TIP3 H258384 6.435 6.675 21.842 -0.2958 -0.2816 -0.9976 49441TIP3 OH258385 7.129 8.705 21.758 0.1156 0.3289 0.2834 49441TIP3 H158386 7.200 8.706 21.821 0.8026 0.4582 -0.4842 49441TIP3 H258387 7.064 8.766 21.793 1.1326 1.5250 0.1482 49442TIP3 OH258388 8.654 9.189 22.180 0.8014 -0.6009 -0.2400 49442TIP3 H158389 8.655 9.263 22.241 -0.8269 0.7011 -1.6648 49442TIP3 H258390 8.744 9.158 22.178 1.9668 2.4450 -0.8051 49443TIP3 OH258391 11.028 2.240 1.426 0.1876 0.5535 0.1348 49443TIP3 H158392 11.120 2.244 1.401 0.7906 -0.9126 1.9719 49443TIP3 H258393 10.994 2.162 1.382 0.3501 -0.0234 1.0090 49444TIP3 OH258394 10.861 10.944 21.049 -0.5407 -0.1722 -0.2581 49444TIP3 H158395 10.922 10.943 21.123 -0.4658 -0.0229 -0.3178 49444TIP3 H258396 10.890 10.874 20.992 0.6288 0.9715 -1.1316 49445TIP3 OH258397 4.113 9.782 20.330 0.3415 0.5193 0.0870 49445TIP3 H158398 4.165 9.858 20.303 1.4793 -0.1503 0.3173 49445TIP3 H258399 4.072 9.809 20.412 0.4602 0.9994 -0.0090 49446TIP3 OH258400 9.280 6.808 21.264 -0.2041 0.4038 -0.6454 49446TIP3 H158401 9.203 6.771 21.221 0.4209 -0.3434 -1.1438 49446TIP3 H258402 9.346 6.812 21.195 0.0272 1.6233 -0.3820 49447TIP3 OH258403 7.751 0.446 2.236 0.3889 0.8410 0.3548 49447TIP3 H158404 7.770 0.353 2.249 -0.6519 0.2915 -1.5779 49447TIP3 H258405 7.771 0.461 2.143 0.3580 2.5020 0.5955 49448TIP3 OH258406 0.716 3.427 2.778 -0.3735 0.1448 0.4540 49448TIP3 H158407 0.661 3.350 2.765 1.1260 -0.6888 -1.5590 49448TIP3 H258408 0.658 3.501 2.762 -1.2333 -0.6605 -0.2790 49449TIP3 OH258409 10.355 0.042 0.040 -0.7408 -0.2409 0.2254 49449TIP3 H158410 10.422 0.011 -0.021 1.6703 1.2111 1.9333 49449TIP3 H258411 10.273 0.037 -0.009 0.7359 -1.1443 -2.3460 49450TIP3 OH258412 5.305 11.179 18.823 -0.2844 0.3664 -0.1848 49450TIP3 H158413 5.302 11.265 18.866 0.2325 0.6367 -0.6942 49450TIP3 H258414 5.342 11.196 18.737 -2.3697 0.0117 -1.2184 49451TIP3 OH258415 2.436 0.054 19.972 0.2792 0.3370 0.4964 49451TIP3 H158416 2.371 0.073 19.904 1.1172 1.9067 0.0661 49451TIP3 H258417 2.433 -0.041 19.983 -0.5260 0.1492 -1.0790 49452TIP3 OH258418 7.070 10.576 0.918 -0.1396 -0.6954 0.1781 49452TIP3 H158419 7.017 10.654 0.935 -0.4997 -0.9287 0.1241 49452TIP3 H258420 7.155 10.597 0.957 -0.0634 -0.0575 -0.3175 49453TIP3 OH258421 5.431 4.568 22.172 -0.3647 -0.4483 -0.0824 49453TIP3 H158422 5.426 4.661 22.149 3.8213 0.1063 0.5573 49453TIP3 H258423 5.396 4.523 22.095 0.4041 1.6095 -1.7468 49454TIP3 OH258424 8.660 1.477 21.692 -0.2715 0.0530 -0.6320 49454TIP3 H158425 8.708 1.512 21.766 -1.4039 0.5901 -0.1267 49454TIP3 H258426 8.569 1.502 21.708 -0.6325 -0.3619 -1.8836 49455TIP3 OH258427 8.993 10.053 2.595 -0.1664 -0.5563 -0.5989 49455TIP3 H158428 9.076 10.046 2.644 -0.1066 -0.9862 -0.7556 49455TIP3 H258429 8.927 10.023 2.657 -0.2199 -0.1201 -0.4410 49456TIP3 OH258430 9.161 6.224 19.539 -0.2415 0.0522 0.5757 49456TIP3 H158431 9.101 6.153 19.564 -0.4408 0.7214 2.0985 49456TIP3 H258432 9.105 6.292 19.504 0.0504 -0.9624 -2.1557 49457TIP3 OH258433 8.173 4.415 20.514 0.0768 0.1076 -0.6366 49457TIP3 H158434 8.255 4.445 20.553 -0.9859 0.5045 1.4339 49457TIP3 H258435 8.166 4.463 20.431 2.6454 -1.1142 -1.6822 49458TIP3 OH258436 6.517 1.230 21.013 0.1998 -0.3563 -0.0374 49458TIP3 H158437 6.460 1.176 20.959 -1.1200 0.6924 0.2344 49458TIP3 H258438 6.572 1.278 20.951 -0.2018 -0.3288 -0.3688 49459TIP3 OH258439 9.522 4.295 19.309 0.3510 0.1365 -0.2392 49459TIP3 H158440 9.592 4.348 19.271 0.1950 0.0788 -0.6036 49459TIP3 H258441 9.533 4.208 19.270 -1.6586 0.8079 -2.5502 49460TIP3 OH258442 5.150 4.395 2.416 0.4621 -0.6047 0.4281 49460TIP3 H158443 5.244 4.390 2.397 0.8003 3.3352 0.1351 49460TIP3 H258444 5.109 4.404 2.330 0.3819 1.9896 0.6561 49461TIP3 OH258445 7.488 9.022 21.749 0.2068 -0.0649 0.4309 49461TIP3 H158446 7.496 9.052 21.840 1.4878 -0.6792 0.5407 49461TIP3 H258447 7.409 9.064 21.717 -0.4976 -0.1597 1.9585 49462TIP3 OH258448 8.229 8.027 2.697 -0.1374 0.3118 0.0591 49462TIP3 H158449 8.217 7.975 2.617 -0.2508 -0.7756 0.7694 49462TIP3 H258450 8.322 8.021 2.716 -0.3039 -0.5005 0.6971 49463TIP3 OH258451 10.109 4.592 19.397 -0.1576 0.0703 0.2756 49463TIP3 H158452 10.201 4.617 19.397 -0.5035 1.4489 0.0681 49463TIP3 H258453 10.078 4.613 19.485 -0.1179 -1.0398 0.5625 49464TIP3 OH258454 6.980 5.128 1.690 -0.2382 -0.1009 0.2092 49464TIP3 H158455 6.992 5.052 1.633 0.1717 0.0924 0.0356 49464TIP3 H258456 6.955 5.199 1.631 -0.6290 -0.0955 0.3728 49465TIP3 OH258457 5.584 4.198 8.562 -0.5366 -0.3741 -0.5256 49465TIP3 H158458 5.517 4.231 8.622 0.4276 2.1264 -0.7514 49465TIP3 H258459 5.629 4.129 8.612 0.3582 1.7375 1.7687 49466TIP3 OH258460 8.332 3.290 18.614 0.7243 -0.0698 0.7680 49466TIP3 H158461 8.372 3.263 18.532 -1.0839 -1.2272 0.2101 49466TIP3 H258462 8.241 3.307 18.592 0.3579 0.2683 2.4085 49467TIP3 OH258463 5.199 6.257 21.855 -0.0702 0.4119 -0.8547 49467TIP3 H158464 5.162 6.346 21.853 -0.2616 0.3769 0.3670 49467TIP3 H258465 5.293 6.270 21.844 -0.1275 0.7491 -0.9731 49468TIP3 OH258466 0.763 3.603 3.364 0.3908 0.2096 0.2651 49468TIP3 H158467 0.820 3.562 3.299 -0.8886 0.4184 -1.0497 49468TIP3 H258468 0.737 3.686 3.324 0.1914 0.7172 1.4011 49469TIP3 OH258469 11.425 2.963 19.207 0.1096 0.4091 -0.0532 49469TIP3 H158470 11.351 2.949 19.266 -0.9692 1.9101 -0.9512 49469TIP3 H258471 11.398 3.038 19.154 1.4371 -0.2851 -1.7961 49470TIP3 OH258472 7.080 9.127 22.369 -0.2152 0.3534 -0.1153 49470TIP3 H158473 7.040 9.140 22.455 -1.8478 0.7104 -0.9099 49470TIP3 H258474 7.132 9.206 22.354 0.8564 -0.1224 0.9320 49471TIP3 OH258475 4.018 2.617 10.209 0.4988 0.1573 -0.0021 49471TIP3 H158476 4.008 2.639 10.302 0.0431 -0.4707 0.1042 49471TIP3 H258477 4.092 2.671 10.180 1.0016 -0.0464 0.8539 49472TIP3 OH258478 5.513 10.565 1.503 0.2618 0.3466 -0.3043 49472TIP3 H158479 5.568 10.494 1.470 -0.0025 0.8314 -1.8765 49472TIP3 H258480 5.431 10.556 1.455 -0.8105 0.0586 1.4994 49473TIP3 OH258481 7.973 2.122 2.880 0.4725 0.2168 -0.2596 49473TIP3 H158482 7.899 2.134 2.820 -0.7798 -0.4319 1.0817 49473TIP3 H258483 8.042 2.176 2.844 -1.3062 2.5021 -0.4791 49474TIP3 OH258484 4.976 9.700 0.670 -0.3809 0.3002 0.2138 49474TIP3 H158485 4.893 9.682 0.626 0.9078 0.8806 -2.6959 49474TIP3 H258486 4.958 9.777 0.724 -1.3208 1.6585 -1.8995 49475TIP3 OH258487 4.025 5.703 3.428 0.3078 -0.6529 0.5445 49475TIP3 H158488 4.104 5.704 3.375 0.6045 0.6690 0.9910 49475TIP3 H258489 4.012 5.610 3.449 -0.5076 -1.3870 -2.7829 49476TIP3 OH258490 1.689 1.957 18.282 0.4814 0.1924 0.6206 49476TIP3 H158491 1.751 1.903 18.232 0.8423 0.3287 0.9123 49476TIP3 H258492 1.734 2.040 18.294 0.5093 0.0727 1.3929 49477TIP3 OH258493 2.166 3.356 20.119 0.1752 -0.5493 0.4635 49477TIP3 H158494 2.250 3.387 20.154 -0.4423 2.1778 -0.2844 49477TIP3 H258495 2.108 3.353 20.195 -0.7765 4.0116 0.1994 49478TIP3 OH258496 6.526 9.634 19.740 0.3187 0.1626 0.0995 49478TIP3 H158497 6.588 9.563 19.723 0.9036 0.4485 0.9603 49478TIP3 H258498 6.455 9.619 19.677 0.9757 -0.5078 -0.5110 49479TIP3 OH258499 1.543 2.533 21.114 0.1364 1.0041 0.3738 49479TIP3 H158500 1.535 2.442 21.144 0.2560 1.1038 0.7110 49479TIP3 H258501 1.461 2.574 21.142 -0.1710 0.8615 -0.2884 49480TIP3 OH258502 10.063 8.065 19.682 0.1405 0.1809 0.1269 49480TIP3 H158503 9.983 8.019 19.653 -1.2735 2.0253 0.8944 49480TIP3 H258504 10.068 8.047 19.776 1.2633 -0.7840 -0.0962 49481TIP3 OH258505 10.770 8.813 15.510 0.2693 -0.1782 0.0973 49481TIP3 H158506 10.856 8.830 15.472 -1.3335 2.4875 -2.7569 49481TIP3 H258507 10.737 8.736 15.463 -0.0348 0.6123 -1.0324 49482TIP3 OH258508 5.340 2.505 22.009 -0.3251 0.2243 -0.0805 49482TIP3 H158509 5.245 2.511 22.001 -0.4914 -1.4954 0.2046 49482TIP3 H258510 5.356 2.500 22.103 -0.2601 -2.5280 -0.1483 49483TIP3 OH258511 8.187 8.468 3.271 0.1581 -0.8724 0.3637 49483TIP3 H158512 8.105 8.517 3.262 1.2514 1.1133 0.5691 49483TIP3 H258513 8.220 8.461 3.181 0.8142 0.3067 0.4922 49484TIP3 OH258514 3.333 3.008 1.582 0.0901 0.4810 -0.1625 49484TIP3 H158515 3.377 2.924 1.567 -0.1624 0.2936 0.1458 49484TIP3 H258516 3.332 3.050 1.496 -0.2940 -0.0780 -0.4384 49485TIP3 OH258517 3.586 6.213 21.417 -0.2269 0.3013 0.4040 49485TIP3 H158518 3.557 6.244 21.503 -2.6529 -0.4010 -0.0980 49485TIP3 H258519 3.506 6.189 21.371 0.8836 1.6778 -2.5183 49486TIP3 OH258520 0.047 5.004 18.364 0.2448 0.0361 -0.1744 49486TIP3 H158521 0.091 5.080 18.403 -2.5878 0.8079 1.8760 49486TIP3 H258522 0.076 4.930 18.417 0.2345 0.2862 0.1877 49487TIP3 OH258523 3.951 6.228 19.362 -0.2054 0.1557 -0.5184 49487TIP3 H158524 4.029 6.253 19.412 -0.7738 0.3840 0.2824 49487TIP3 H258525 3.898 6.177 19.424 -0.8789 0.3435 -0.9267 49488TIP3 OH258526 8.061 11.185 0.374 -0.5506 0.0621 0.2970 49488TIP3 H158527 8.053 11.091 0.356 1.5703 0.2521 -2.4036 49488TIP3 H258528 8.064 11.226 0.288 -2.0137 2.7432 1.3918 49489TIP3 OH258529 8.835 8.492 18.788 0.1082 -0.3162 0.0349 49489TIP3 H158530 8.775 8.535 18.849 -0.4163 -2.0273 0.7737 49489TIP3 H258531 8.823 8.539 18.705 -0.4544 0.9212 0.7881 49490TIP3 OH258532 4.578 4.026 2.988 0.7369 -0.3283 -0.6593 49490TIP3 H158533 4.502 4.078 2.964 -0.9349 -1.1410 2.3581 49490TIP3 H258534 4.638 4.088 3.030 0.2855 -0.2377 -0.1463 49491TIP3 OH258535 3.940 5.931 17.719 -0.2360 -0.4844 -0.2733 49491TIP3 H158536 4.031 5.957 17.705 0.0997 -0.7784 1.1768 49491TIP3 H258537 3.889 6.007 17.691 0.4165 -0.4407 -1.4367 49492TIP3 OH258538 2.280 4.789 2.161 0.0616 -0.2353 0.2426 49492TIP3 H158539 2.250 4.750 2.243 -1.0850 -1.1363 -0.5775 49492TIP3 H258540 2.250 4.729 2.093 -1.1027 1.6541 -1.0174 49493TIP3 OH258541 4.938 10.521 21.699 0.5295 -0.0808 0.1539 49493TIP3 H158542 4.955 10.615 21.695 2.1221 -0.2595 1.4249 49493TIP3 H258543 4.945 10.499 21.792 -0.1183 -1.4047 -0.0814 49494TIP3 OH258544 8.127 8.858 22.466 -0.0519 0.2862 -0.1846 49494TIP3 H158545 8.051 8.802 22.455 -0.9416 1.5206 -0.5153 49494TIP3 H258546 8.192 8.802 22.510 -1.0777 -0.8292 -0.0433 49495TIP3 OH258547 5.642 4.327 22.165 0.4161 0.4254 0.3152 49495TIP3 H158548 5.550 4.328 22.140 0.7861 2.0437 -1.1172 49495TIP3 H258549 5.643 4.286 22.252 -1.4810 -0.8198 -0.1961 49496TIP3 OH258550 2.935 10.971 19.394 0.0275 0.6556 -0.5051 49496TIP3 H158551 2.953 11.040 19.458 2.6342 0.6936 -1.1600 49496TIP3 H258552 2.978 10.893 19.431 -4.4056 -1.3640 1.1850 49497TIP3 OH258553 9.834 5.074 18.710 -0.1351 -0.0007 -0.0756 49497TIP3 H158554 9.747 5.050 18.677 -0.0399 -2.1429 1.0136 49497TIP3 H258555 9.886 4.994 18.702 2.1695 1.5517 -1.8382 49498TIP3 OH258556 4.685 7.793 19.883 -0.3607 -0.0701 0.3540 49498TIP3 H158557 4.767 7.834 19.910 0.7593 -0.3094 -2.3270 49498TIP3 H258558 4.626 7.866 19.865 -0.2690 0.1547 0.9629 49499TIP3 OH258559 4.970 7.469 20.478 0.0310 -0.2380 0.6002 49499TIP3 H158560 5.011 7.398 20.528 -1.2528 -2.3668 -1.2081 49499TIP3 H258561 4.943 7.429 20.396 -2.0145 2.0337 0.0354 49500TIP3 OH258562 8.653 6.488 1.857 0.4193 -0.4467 0.4735 49500TIP3 H158563 8.674 6.547 1.784 -0.3870 0.8946 1.2804 49500TIP3 H258564 8.558 6.495 1.866 0.3373 -1.6973 0.7610 49501TIP3 OH258565 2.424 2.525 21.142 -0.1816 -0.2861 0.1649 49501TIP3 H158566 2.475 2.540 21.222 -1.6322 0.3277 1.0056 49501TIP3 H258567 2.420 2.611 21.100 -0.3439 -0.3843 -0.0180 49502TIP3 OH258568 3.552 3.371 0.205 -0.4616 0.5355 -0.1473 49502TIP3 H158569 3.562 3.438 0.138 -1.3006 1.7931 0.9235 49502TIP3 H258570 3.641 3.351 0.233 0.0766 -1.3307 -2.7958 49503TIP3 OH258571 4.800 9.731 0.981 -0.3147 -0.1893 0.0264 49503TIP3 H158572 4.762 9.736 0.894 0.7686 -0.6558 -0.4884 49503TIP3 H258573 4.804 9.822 1.011 -1.4702 -0.0997 -0.0476 49504TIP3 OH258574 2.461 9.628 19.702 0.2195 -0.6487 -0.1387 49504TIP3 H158575 2.428 9.635 19.613 -0.0105 -1.0449 -0.0861 49504TIP3 H258576 2.423 9.547 19.736 -2.0621 0.9118 1.2898 49505TIP3 OH258577 1.806 2.206 18.331 0.2988 0.1701 -0.1269 49505TIP3 H158578 1.842 2.197 18.419 1.4757 1.1410 -0.4903 49505TIP3 H258579 1.770 2.295 18.328 0.6392 0.2988 -0.7400 49506TIP3 OH258580 9.128 10.245 1.412 -0.0115 0.2170 0.6368 49506TIP3 H158581 9.052 10.221 1.465 -0.3510 0.7215 0.3913 49506TIP3 H258582 9.102 10.223 1.322 0.3523 -0.1349 0.6189 49507TIP3 OH258583 10.778 9.503 21.580 0.4054 -0.0420 -0.1466 49507TIP3 H158584 10.793 9.568 21.512 -1.6342 -0.9295 -1.5533 49507TIP3 H258585 10.865 9.486 21.617 1.4363 1.1675 -1.8819 49508TIP3 OH258586 4.421 7.752 22.502 -0.0669 -0.7442 -0.1450 49508TIP3 H158587 4.463 7.784 22.422 0.3102 0.0278 0.3392 49508TIP3 H258588 4.494 7.734 22.562 -0.3618 1.8770 1.1773 49509TIP3 OH258589 7.279 3.624 22.423 -0.2922 -0.3117 0.3047 49509TIP3 H158590 7.187 3.598 22.424 -0.7297 1.1174 1.4709 49509TIP3 H258591 7.308 3.612 22.513 0.8173 -1.1602 -0.1439 49510TIP3 OH258592 0.307 2.264 19.553 0.5720 -0.0591 -0.3477 49510TIP3 H158593 0.239 2.200 19.536 0.1287 0.5278 -0.8350 49510TIP3 H258594 0.268 2.348 19.528 1.6358 0.2302 -1.1160 49511TIP3 OH258595 11.267 0.214 3.313 0.5039 -0.6523 -0.2352 49511TIP3 H158596 11.276 0.286 3.376 0.2350 -0.6828 -0.1595 49511TIP3 H258597 11.320 0.143 3.350 -1.9878 -1.7285 1.5451 49512TIP3 OH258598 10.808 9.061 19.192 -0.2798 -0.7747 -0.6792 49512TIP3 H158599 10.807 8.979 19.143 1.0253 -0.3974 -1.3995 49512TIP3 H258600 10.804 9.130 19.125 -0.5780 -0.2388 -0.1302 49513TIP3 OH258601 10.472 8.005 3.144 0.1402 -0.1313 -0.5257 49513TIP3 H158602 10.389 8.012 3.191 0.5960 1.3779 0.1001 49513TIP3 H258603 10.537 7.984 3.211 0.0912 -2.8082 -1.2225 49514TIP3 OH258604 2.353 9.922 3.328 -0.5711 0.2074 0.5766 49514TIP3 H158605 2.424 9.937 3.390 -0.4537 1.5024 0.1580 49514TIP3 H258606 2.316 9.838 3.355 -0.5769 0.7544 2.4391 49515TIP3 OH258607 6.707 4.042 0.035 0.3724 -0.7713 0.2367 49515TIP3 H158608 6.784 4.081 0.076 0.2716 0.2679 -0.5012 49515TIP3 H258609 6.674 4.111 -0.023 -1.4789 -0.9566 0.9953 49516TIP3 OH258610 3.254 11.316 2.591 0.4677 -0.0376 0.2085 49516TIP3 H158611 3.176 11.261 2.597 0.2032 0.3042 -0.0956 49516TIP3 H258612 3.326 11.258 2.618 0.4893 -1.1993 -2.0087 49517TIP3 OH258613 8.266 11.403 21.012 0.1866 -0.1940 0.2157 49517TIP3 H158614 8.220 11.428 21.092 1.5584 0.4425 0.8504 49517TIP3 H258615 8.243 11.311 20.999 0.4010 -0.4826 1.6855 49518TIP3 OH258616 10.915 5.861 18.495 0.3897 -0.3297 -0.3405 49518TIP3 H158617 10.902 5.766 18.501 1.1102 -0.4712 -0.8433 49518TIP3 H258618 10.901 5.881 18.403 1.2871 -0.1208 -0.4413 49519TIP3 OH258619 6.910 8.454 19.135 -0.0199 -1.2015 -0.2896 49519TIP3 H158620 6.974 8.462 19.064 0.7191 -0.7522 0.4133 49519TIP3 H258621 6.881 8.362 19.131 0.6846 -1.4178 -0.5989 49520TIP3 OH258622 4.923 3.267 1.503 -0.3360 1.2351 -0.3179 49520TIP3 H158623 5.015 3.290 1.511 -0.1730 0.7006 -0.5937 49520TIP3 H258624 4.876 3.348 1.525 0.1970 1.5665 -0.3748 49521TIP3 OH258625 1.963 8.295 22.024 -0.0760 0.2767 -0.5400 49521TIP3 H158626 1.996 8.348 21.951 0.5926 -1.4453 -1.5585 49521TIP3 H258627 2.039 8.285 22.082 1.0499 -2.7042 -2.2975 49522TIP3 OH258628 1.072 7.013 19.187 -0.1925 -0.0467 -0.6481 49522TIP3 H158629 1.018 7.008 19.266 0.8330 0.1009 0.0851 49522TIP3 H258630 1.073 7.105 19.164 0.6959 0.1260 0.0356 49523TIP3 OH258631 8.816 4.908 3.186 -0.0822 -0.1571 -0.4289 49523TIP3 H158632 8.852 4.855 3.115 -2.2797 -2.3728 -0.0647 49523TIP3 H258633 8.854 4.871 3.266 0.5045 0.7053 -0.2965 49524TIP3 OH258634 10.037 7.089 0.266 0.5024 0.8015 -0.1462 49524TIP3 H158635 10.112 7.029 0.262 0.8964 1.3049 -0.4479 49524TIP3 H258636 10.043 7.127 0.353 0.3128 0.4802 0.0076 49525TIP3 OH258637 11.606 2.935 19.590 -0.0858 -0.1180 -0.4167 49525TIP3 H158638 11.513 2.950 19.573 -0.2203 0.1058 0.4547 49525TIP3 H258639 11.608 2.874 19.663 0.4151 1.2367 0.7538 49526TIP3 OH258640 4.470 3.230 21.967 0.1706 0.6120 -0.2598 49526TIP3 H158641 4.460 3.304 22.027 0.8652 0.0132 0.6254 49526TIP3 H258642 4.535 3.259 21.903 -0.6222 1.2797 -0.7844 49527TIP3 OH258643 1.050 4.370 19.391 -0.7096 0.2769 -0.5293 49527TIP3 H158644 1.074 4.432 19.322 0.5032 -0.1232 -0.4842 49527TIP3 H258645 1.103 4.397 19.467 1.6516 -2.1376 -1.1514 49528TIP3 OH258646 4.771 2.089 21.306 0.4571 0.4226 -0.2479 49528TIP3 H158647 4.789 2.176 21.342 -0.1183 1.0012 -1.2878 49528TIP3 H258648 4.676 2.085 21.299 0.4420 -0.5569 0.3858 49529TIP3 OH258649 6.940 10.389 1.535 -0.3420 0.2317 -0.1999 49529TIP3 H158650 6.893 10.469 1.554 -0.5507 0.3171 -1.0427 49529TIP3 H258651 6.900 10.323 1.592 -0.3098 0.6665 0.3397 49530TIP3 OH258652 1.891 4.710 22.075 0.0804 -0.1355 -0.4721 49530TIP3 H158653 1.862 4.792 22.114 -1.0142 -0.5127 -0.4749 49530TIP3 H258654 1.987 4.714 22.080 0.0694 1.4190 -1.0573 49531TIP3 OH258655 8.781 8.480 2.217 0.1652 -0.2512 -0.0664 49531TIP3 H158656 8.730 8.401 2.236 0.8770 -0.3891 1.3820 49531TIP3 H258657 8.826 8.500 2.299 0.5754 1.2430 -0.6266 49532TIP3 OH258658 11.206 7.922 22.188 -0.1328 -0.6052 -0.5791 49532TIP3 H158659 11.150 8.000 22.188 -0.9576 -1.1802 0.3566 49532TIP3 H258660 11.248 7.922 22.274 1.2573 -0.2460 -1.2269 49533TIP3 OH258661 4.436 8.966 1.624 -0.0252 -0.6574 -0.2012 49533TIP3 H158662 4.374 8.980 1.695 -1.6931 -0.4547 -1.6295 49533TIP3 H258663 4.392 8.904 1.566 1.4294 -1.0658 -0.9032 49534TIP3 OH258664 3.844 9.312 22.159 0.4971 0.4959 0.5728 49534TIP3 H158665 3.892 9.233 22.185 1.0333 0.5597 -0.2093 49534TIP3 H258666 3.754 9.294 22.186 -0.0780 -1.7362 -2.3415 49535TIP3 OH258667 9.885 6.612 0.665 -0.4091 -0.0394 -0.0942 49535TIP3 H158668 9.933 6.605 0.582 -0.3136 -0.9756 0.0281 49535TIP3 H258669 9.906 6.699 0.698 1.6472 -0.6146 0.2261 49536TIP3 OH258670 2.557 6.101 0.936 -0.4701 0.3164 0.3380 49536TIP3 H158671 2.508 6.100 0.854 0.3487 0.5686 -0.1626 49536TIP3 H258672 2.606 6.019 0.936 0.2240 0.7208 0.1362 49537TIP3 OH258673 1.004 10.019 19.049 0.0160 -0.0106 0.3589 49537TIP3 H158674 0.928 10.047 18.998 0.3424 1.1286 0.4771 49537TIP3 H258675 0.999 10.070 19.130 2.2103 1.9894 -0.6383 49538TIP3 OH258676 2.701 10.604 22.327 0.4320 0.2550 0.2442 49538TIP3 H158677 2.656 10.599 22.242 2.3698 2.1483 -0.9980 49538TIP3 H258678 2.699 10.514 22.360 0.1932 -0.6909 -2.1143 49539TIP3 OH258679 8.870 8.624 22.387 0.2002 0.5072 -0.4537 49539TIP3 H158680 8.793 8.676 22.406 0.8985 0.9876 1.2263 49539TIP3 H258681 8.846 8.535 22.413 -0.2792 0.3522 -1.3722 49540TIP3 OH258682 10.758 8.139 21.257 -0.1589 0.1650 -0.0256 49540TIP3 H158683 10.799 8.161 21.173 -0.5548 1.4304 0.0848 49540TIP3 H258684 10.671 8.108 21.234 -0.5229 1.1688 -0.0756 49541TIP3 OH258685 8.456 9.467 1.406 0.1050 -0.2472 -0.0830 49541TIP3 H158686 8.392 9.413 1.452 0.3380 -0.0411 0.4961 49541TIP3 H258687 8.530 9.409 1.392 1.2326 0.4472 2.4544 49542TIP3 OH258688 0.136 7.344 1.434 -0.5108 -0.2266 0.2534 49542TIP3 H158689 0.195 7.298 1.494 1.3160 1.2174 -0.3616 49542TIP3 H258690 0.095 7.412 1.488 0.9251 0.8947 -0.0188 49543TIP3 OH258691 1.387 9.947 1.039 -0.3233 0.4865 -0.2829 49543TIP3 H158692 1.466 9.999 1.058 -1.3554 2.2903 -0.6741 49543TIP3 H258693 1.393 9.928 0.946 -0.6066 1.1180 -0.4366 49544TIP3 OH258694 7.254 2.083 2.736 -0.3978 0.2162 -0.0406 49544TIP3 H158695 7.202 2.024 2.790 0.7172 0.1073 0.9665 49544TIP3 H258696 7.337 2.037 2.723 -0.9274 -0.1969 -2.7057 49545TIP3 OH258697 8.422 9.015 19.120 -0.0267 -0.0857 -0.5310 49545TIP3 H158698 8.435 8.927 19.087 1.1283 -0.2830 0.3589 49545TIP3 H258699 8.468 9.071 19.057 0.1070 -0.2245 -0.5585 49546TIP3 OH258700 6.529 1.871 1.145 0.3221 0.4973 -0.1738 49546TIP3 H158701 6.616 1.859 1.181 -0.1902 -0.4111 0.8112 49546TIP3 H258702 6.504 1.785 1.111 -0.6304 0.4451 0.6017 49547TIP3 OH258703 7.059 4.092 20.976 -0.5141 0.0386 -0.2856 49547TIP3 H158704 7.078 4.148 21.051 -0.8530 0.3020 -0.3928 49547TIP3 H258705 7.105 4.009 20.995 -1.0710 -0.1026 0.4825 49548TIP3 OH258706 5.583 5.107 21.651 0.8208 0.0677 0.3742 49548TIP3 H158707 5.586 5.183 21.593 -1.8335 0.3635 0.5168 49548TIP3 H258708 5.654 5.050 21.619 1.1717 1.4186 -1.4215 49549TIP3 OH258709 2.950 9.147 22.356 0.1310 0.4965 -0.1569 49549TIP3 H158710 2.957 9.089 22.431 -0.0081 0.3767 -0.2350 49549TIP3 H258711 2.892 9.218 22.386 -1.7191 -0.6511 -0.8190 49550TIP3 OH258712 9.882 9.655 18.630 -0.1828 -0.2504 -0.5959 49550TIP3 H158713 9.821 9.590 18.596 0.0128 -0.8546 0.1737 49550TIP3 H258714 9.884 9.724 18.563 -0.8061 -0.7734 -1.1658 49551TIP3 OH258715 10.874 11.498 20.405 0.2719 0.0520 0.2489 49551TIP3 H158716 10.814 11.561 20.445 1.2658 1.8248 -0.9134 49551TIP3 H258717 10.826 11.464 20.329 1.0459 2.3452 -1.3737 49552TIP3 OH258718 6.261 0.209 3.665 -0.2069 -0.2889 -0.7474 49552TIP3 H158719 6.262 0.293 3.712 -4.2175 -1.1520 1.3474 49552TIP3 H258720 6.328 0.157 3.709 -0.2774 0.6392 0.5437 49553TIP3 OH258721 1.041 7.625 0.703 0.3149 -0.3935 0.1498 49553TIP3 H158722 1.049 7.648 0.610 -0.2337 -2.2127 -0.3765 49553TIP3 H258723 1.059 7.707 0.749 -0.8800 0.9174 -1.5951 49554TIP3 OH258724 2.655 3.432 19.862 -0.0764 -0.5495 0.2814 49554TIP3 H158725 2.563 3.454 19.876 0.6824 3.7367 -0.1332 49554TIP3 H258726 2.693 3.432 19.950 0.2229 2.2250 0.2540 49555TIP3 OH258727 1.998 9.598 1.665 -0.0672 -0.2239 0.3502 49555TIP3 H158728 1.963 9.600 1.576 -1.7369 2.5965 0.9617 49555TIP3 H258729 1.923 9.572 1.719 0.0957 0.9910 1.1938 49556TIP3 OH258730 11.335 0.269 3.907 -0.3313 0.0592 -0.6222 49556TIP3 H158731 11.404 0.210 3.876 0.1754 0.3582 -0.0654 49556TIP3 H258732 11.263 0.211 3.931 -0.8882 -0.1860 -2.6600 49557TIP3 OH258733 4.555 2.104 19.835 -0.1153 0.1456 -0.1009 49557TIP3 H158734 4.537 2.165 19.907 -2.0660 -1.5061 0.9074 49557TIP3 H258735 4.647 2.119 19.814 -0.0062 2.0350 1.4291 49558TIP3 OH258736 8.744 6.625 1.365 -0.1954 -0.6912 0.3358 49558TIP3 H158737 8.667 6.644 1.311 1.3515 -0.3072 -1.8704 49558TIP3 H258738 8.811 6.685 1.332 1.7264 -2.5830 0.6025 49559TIP3 OH258739 11.184 3.289 1.276 0.2316 0.1230 0.5947 49559TIP3 H158740 11.199 3.198 1.248 1.7920 0.5706 -0.1068 49559TIP3 H258741 11.099 3.312 1.237 -0.2856 -1.0934 0.9570 49560TIP3 OH258742 9.164 4.340 19.689 0.1759 -0.0848 -0.0271 49560TIP3 H158743 9.086 4.380 19.728 -0.9837 -0.6865 -1.6046 49560TIP3 H258744 9.142 4.247 19.683 1.9043 -0.6252 1.4708 49561TIP3 OH258745 11.051 2.176 19.449 -0.2265 0.1074 -0.3304 49561TIP3 H158746 11.102 2.129 19.516 0.0915 1.2893 0.2912 49561TIP3 H258747 10.961 2.147 19.463 0.2844 -2.4953 -1.8505 49562TIP3 OH258748 1.640 1.709 19.754 -0.4871 -0.1557 0.7671 49562TIP3 H158749 1.627 1.799 19.782 0.0238 -0.3401 1.6358 49562TIP3 H258750 1.707 1.675 19.814 0.7794 -0.5179 -0.8072 49563TIP3 OH258751 6.190 3.994 20.365 -0.1407 0.3567 0.0671 49563TIP3 H158752 6.164 4.078 20.327 -2.1102 -1.1999 -2.3783 49563TIP3 H258753 6.192 4.010 20.459 0.0810 3.2417 -0.3307 49564TIP3 OH258754 5.308 6.568 2.652 0.6477 0.1699 -0.7749 49564TIP3 H158755 5.280 6.658 2.664 1.6395 0.5227 -0.9924 49564TIP3 H258756 5.375 6.572 2.583 0.6592 -0.7325 -0.8325 49565TIP3 OH258757 10.301 10.025 20.629 0.2758 -0.5744 -0.2893 49565TIP3 H158758 10.301 10.110 20.585 1.5359 0.6160 1.8618 49565TIP3 H258759 10.264 10.042 20.715 -0.4528 -2.4706 -0.1671 49566TIP3 OH258760 4.650 9.809 22.447 -0.3519 0.4112 0.2868 49566TIP3 H158761 4.563 9.845 22.430 -0.0550 0.1013 -2.3030 49566TIP3 H258762 4.633 9.720 22.478 -0.9669 0.7204 0.8603 49567TIP3 OH258763 9.836 9.938 19.152 -0.2760 -0.2137 -0.0106 49567TIP3 H158764 9.924 9.968 19.127 -0.2556 0.9178 1.2692 49567TIP3 H258765 9.779 9.971 19.083 0.1271 0.3754 -0.0727 49568TIP3 OH258766 0.307 9.582 21.390 0.4517 0.8201 0.2432 49568TIP3 H158767 0.277 9.648 21.329 0.4081 1.5900 1.0769 49568TIP3 H258768 0.397 9.562 21.363 0.5286 1.3607 0.1034 49569TIP3 OH258769 5.130 0.251 19.123 -0.1116 -0.2329 0.5248 49569TIP3 H158770 5.160 0.164 19.095 0.2719 -0.0892 0.4874 49569TIP3 H258771 5.074 0.281 19.051 -0.2434 -0.4440 0.5359 49570TIP3 OH258772 7.940 9.672 19.963 -0.1862 0.2890 0.0159 49570TIP3 H158773 7.888 9.737 19.915 1.4596 1.9093 0.3283 49570TIP3 H258774 7.953 9.709 20.050 0.5269 -0.6042 0.3153 49571TIP3 OH258775 10.572 5.893 21.080 0.3562 0.0056 0.0136 49571TIP3 H158776 10.521 5.964 21.041 2.2628 1.8589 0.6576 49571TIP3 H258777 10.616 5.852 21.006 -0.1401 0.0030 -0.2863 49572TIP3 OH258778 10.913 9.547 20.123 1.0373 -0.4884 0.0548 49572TIP3 H158779 10.973 9.558 20.049 -0.3892 -0.3210 -1.1137 49572TIP3 H258780 10.851 9.619 20.115 0.1697 -1.1375 0.7464 49573TIP3 OH258781 5.780 7.436 1.049 -0.2828 -0.5841 0.1526 49573TIP3 H158782 5.780 7.517 1.099 0.4426 0.0512 -0.8347 49573TIP3 H258783 5.744 7.371 1.109 0.6452 0.1138 1.5407 49574TIP3 OH258784 1.483 1.904 2.063 -0.4882 -0.5058 -0.2559 49574TIP3 H158785 1.457 1.995 2.076 -0.3435 -0.4357 -0.4566 49574TIP3 H258786 1.419 1.854 2.113 -2.5922 -0.5130 -2.7387 49575TIP3 OH258787 4.239 0.571 19.840 0.6740 -0.4393 -0.1268 49575TIP3 H158788 4.188 0.615 19.908 1.2287 0.0739 -0.0341 49575TIP3 H258789 4.224 0.478 19.855 -1.4422 -0.3120 -1.0138 49576TIP3 OH258790 3.810 3.484 20.939 -0.7823 -0.2881 0.3250 49576TIP3 H158791 3.886 3.438 20.904 -0.3856 0.7275 -0.1934 49576TIP3 H258792 3.788 3.548 20.872 -0.8217 0.8118 1.3494 49577TIP3 OH258793 1.237 9.570 19.566 -0.2434 -0.1252 0.1069 49577TIP3 H158794 1.195 9.624 19.499 -0.2047 -0.5775 -0.2838 49577TIP3 H258795 1.323 9.611 19.579 0.1739 -0.6717 -0.9060 49578TIP3 OH258796 9.565 1.932 0.485 -0.2265 -0.1289 -0.0243 49578TIP3 H158797 9.629 1.997 0.513 1.0581 -1.0169 -0.7734 49578TIP3 H258798 9.481 1.964 0.519 0.8074 0.2668 2.3225 49579TIP3 OH258799 7.611 6.764 22.268 0.1870 0.1154 0.1894 49579TIP3 H158800 7.673 6.820 22.221 1.8739 -1.6499 0.2208 49579TIP3 H258801 7.651 6.751 22.354 -2.3523 2.4348 1.8911 49580TIP3 OH258802 5.420 3.363 1.223 -0.3392 -0.5963 -0.2337 49580TIP3 H158803 5.501 3.317 1.200 1.3098 1.1920 1.5825 49580TIP3 H258804 5.449 3.435 1.279 -3.2665 -0.1595 0.8683 49581TIP3 OH258805 2.018 7.028 0.397 -0.0877 0.1909 0.1452 49581TIP3 H158806 2.106 7.007 0.430 -0.4663 -0.6338 0.6405 49581TIP3 H258807 1.961 6.962 0.436 -0.9724 0.8663 0.0216 49582TIP3 OH258808 8.547 2.665 19.914 -0.3980 0.7602 0.1642 49582TIP3 H158809 8.543 2.621 19.999 -1.5813 0.5458 0.0161 49582TIP3 H258810 8.557 2.757 19.935 -3.3829 1.0562 0.6630 49583TIP3 OH258811 6.985 1.516 21.262 0.5537 0.1134 0.2432 49583TIP3 H158812 6.943 1.529 21.347 1.5598 0.4114 0.7029 49583TIP3 H258813 6.916 1.478 21.207 -0.1454 0.0503 1.1466 49584TIP3 OH258814 6.361 5.880 20.403 -0.3592 -0.8818 0.1458 49584TIP3 H158815 6.424 5.836 20.346 1.3729 -0.3435 1.5639 49584TIP3 H258816 6.402 5.964 20.424 -1.8771 -0.2021 0.5641 49585TIP3 OH258817 6.898 2.050 20.022 0.8946 0.2216 -0.7141 49585TIP3 H158818 6.933 2.081 19.939 -0.9056 0.5085 -1.4062 49585TIP3 H258819 6.907 1.955 20.018 0.4257 0.2045 -1.4185 49586TIP3 OH258820 11.312 2.956 0.945 -0.3224 0.6005 -0.2560 49586TIP3 H158821 11.334 3.022 0.879 -2.7855 -1.0594 -2.9676 49586TIP3 H258822 11.380 2.888 0.935 1.3619 1.9002 1.5311 49587TIP3 OH258823 6.154 1.455 0.047 -0.0105 -0.0854 -0.0501 49587TIP3 H158824 6.106 1.379 0.081 -2.7487 0.9199 -1.3541 49587TIP3 H258825 6.183 1.427 -0.040 -0.5382 0.1577 -0.3085 49588TIP3 OH258826 0.842 2.314 19.513 -0.2804 0.3112 -0.1253 49588TIP3 H158827 0.750 2.305 19.535 -0.2071 -1.8069 -0.4322 49588TIP3 H258828 0.888 2.260 19.578 0.4061 -1.3257 -1.8493 49589TIP3 OH258829 8.398 10.471 19.209 0.5457 -0.4375 0.2760 49589TIP3 H158830 8.387 10.400 19.146 -1.6564 0.4306 -0.4217 49589TIP3 H258831 8.389 10.551 19.156 2.6350 0.4185 1.0816 49590TIP3 OH258832 7.976 0.568 19.715 0.1727 0.1556 -0.1286 49590TIP3 H158833 7.922 0.561 19.636 0.2733 0.7771 -0.2531 49590TIP3 H258834 8.044 0.502 19.703 0.9437 1.1012 -1.1655 49591TIP3 OH258835 10.736 11.381 21.249 -0.7663 -0.6042 0.1527 49591TIP3 H158836 10.831 11.392 21.249 -0.6777 -1.1223 1.6992 49591TIP3 H258837 10.712 11.375 21.157 0.5152 0.9994 -0.3282 49592TIP3 OH258838 9.720 1.617 21.357 -0.5457 -0.2196 0.4683 49592TIP3 H158839 9.624 1.618 21.349 -0.5258 -0.4804 0.1703 49592TIP3 H258840 9.736 1.645 21.447 -0.9180 -0.4563 0.6153 49593TIP3 OH258841 11.434 8.430 3.334 -0.4030 0.5417 0.0304 49593TIP3 H158842 11.483 8.348 3.334 1.7109 1.7092 -1.6556 49593TIP3 H258843 11.441 8.462 3.424 0.1115 -0.3525 0.3205 49594TIP3 OH258844 4.996 9.969 21.787 -0.4174 -0.7127 -0.0749 49594TIP3 H158845 5.048 10.043 21.758 2.2166 -2.2084 0.4634 49594TIP3 H258846 4.933 10.006 21.849 0.7044 1.0779 0.0650 49595TIP3 OH258847 8.061 2.740 19.565 -0.0377 -0.7734 0.0361 49595TIP3 H158848 8.106 2.768 19.645 1.1190 1.5714 -1.3216 49595TIP3 H258849 8.118 2.672 19.528 0.7183 -0.1299 -0.0085 49596TIP3 OH258850 1.264 8.827 21.791 -0.5840 -0.4018 -0.1122 49596TIP3 H158851 1.250 8.920 21.774 -2.1328 -0.6209 -0.1891 49596TIP3 H258852 1.347 8.807 21.748 -0.4592 0.8290 -0.4980 49597TIP3 OH258853 6.656 9.011 19.026 -0.2841 0.0158 0.2704 49597TIP3 H158854 6.636 8.927 18.986 0.6249 0.2470 -0.7061 49597TIP3 H258855 6.747 9.028 19.002 -0.3980 1.1975 0.6032 49598TIP3 OH258856 10.393 6.453 1.204 0.0219 0.1082 1.1808 49598TIP3 H158857 10.488 6.461 1.195 -0.1097 0.5606 -0.0297 49598TIP3 H258858 10.379 6.418 1.292 1.3432 -0.6675 1.0962 49599TIP3 OH258859 0.460 9.915 22.308 -0.0786 -0.2022 0.2877 49599TIP3 H158860 0.502 10.001 22.298 1.8777 -1.3073 -2.3177 49599TIP3 H258861 0.422 9.897 22.222 -0.3531 -1.9777 0.7396 49600TIP3 OH258862 8.360 8.567 3.827 -0.4266 -0.0914 0.0951 49600TIP3 H158863 8.400 8.554 3.912 -1.2821 -1.1579 0.3517 49600TIP3 H258864 8.431 8.601 3.772 -0.0459 1.3467 1.4021 49601TIP3 OH258865 5.595 4.172 22.406 0.0462 0.2181 -0.4260 49601TIP3 H158866 5.535 4.180 22.479 2.3057 0.6059 1.5115 49601TIP3 H258867 5.635 4.085 22.416 1.0667 0.6439 -0.6153 49602TIP3 OH258868 6.726 0.165 2.379 -0.1595 -0.8539 -0.2093 49602TIP3 H158869 6.795 0.231 2.371 -0.3861 -0.6164 -0.2232 49602TIP3 H258870 6.764 0.087 2.339 -0.1317 -0.5435 -0.8102 49603TIP3 OH258871 8.309 10.148 3.533 0.0088 -0.5324 1.0114 49603TIP3 H158872 8.278 10.075 3.480 0.4719 0.3377 -0.5145 49603TIP3 H258873 8.377 10.111 3.589 0.7439 -1.1610 -0.2509 49604TIP3 OH258874 8.994 8.137 22.077 0.0359 0.1920 0.3619 49604TIP3 H158875 8.910 8.155 22.034 0.5404 2.5722 0.2135 49604TIP3 H258876 9.060 8.172 22.017 1.3054 -2.7323 -0.1128 49605TIP3 OH258877 3.856 9.135 20.514 0.4554 0.0313 -0.2335 49605TIP3 H158878 3.792 9.064 20.521 1.8042 -1.0584 1.7386 49605TIP3 H258879 3.939 9.097 20.542 1.5765 1.9613 -0.7169 49606TIP3 OH258880 5.969 6.770 2.688 0.3181 -0.4828 0.4392 49606TIP3 H158881 5.885 6.759 2.731 0.3623 -2.6362 0.0838 49606TIP3 H258882 5.984 6.864 2.688 -0.6743 -0.2456 3.1732 49607TIP3 OH258883 10.123 8.811 2.538 -0.2140 -0.1298 -0.1555 49607TIP3 H158884 10.188 8.843 2.602 -0.6796 -0.3327 0.4309 49607TIP3 H258885 10.153 8.845 2.454 2.7188 -3.1386 -0.5442 49608TIP3 OH258886 5.669 10.521 21.931 -0.3106 -0.2241 -0.4782 49608TIP3 H158887 5.692 10.614 21.931 -1.4487 0.0769 -0.2908 49608TIP3 H258888 5.653 10.501 21.839 3.7645 -1.2948 -1.1295 49609TIP3 OH258889 9.662 9.241 20.981 0.2825 -0.5634 0.5644 49609TIP3 H158890 9.717 9.185 21.035 1.4471 -0.8695 -0.8649 49609TIP3 H258891 9.699 9.329 20.993 0.9486 -0.7282 -0.1876 49610TIP3 OH258892 0.439 8.650 20.426 -0.2434 0.3400 0.9070 49610TIP3 H158893 0.490 8.722 20.461 -0.0185 0.8209 -0.3462 49610TIP3 H258894 0.504 8.582 20.406 0.4456 1.8902 -3.1049 49611TIP3 OH258895 4.944 0.031 20.479 0.1992 0.1460 0.1850 49611TIP3 H158896 4.947 0.111 20.426 -2.4943 0.1739 -0.0831 49611TIP3 H258897 4.957 -0.040 20.416 -0.2137 0.2774 -0.0509 49612TIP3 OH258898 9.593 3.233 2.384 -0.0810 0.1422 -0.2388 49612TIP3 H158899 9.504 3.246 2.419 -0.6538 -2.5025 -0.5351 49612TIP3 H258900 9.581 3.179 2.306 1.7039 0.9748 -1.1605 49613TIP3 OH258901 8.042 5.099 21.131 0.2417 0.0816 0.3720 49613TIP3 H158902 8.111 5.036 21.112 0.3331 0.4848 -0.6667 49613TIP3 H258903 8.017 5.135 21.046 1.3966 2.7034 1.0259 49614TIP3 OH258904 0.880 4.214 0.541 -0.3507 0.8441 0.1136 49614TIP3 H158905 0.926 4.169 0.611 1.6502 0.5849 -1.2596 49614TIP3 H258906 0.915 4.303 0.543 -0.1708 0.8008 -0.5925 49615TIP3 OH258907 6.582 1.664 19.289 -0.2045 -0.0477 -0.2386 49615TIP3 H158908 6.672 1.636 19.270 -0.3245 -0.8586 0.2969 49615TIP3 H258909 6.563 1.731 19.224 0.3056 -0.8610 -1.2573 49616TIP3 OH258910 9.606 9.642 1.361 0.4330 -0.0335 -0.6686 49616TIP3 H158911 9.675 9.669 1.422 0.0088 -0.8712 0.2087 49616TIP3 H258912 9.587 9.721 1.311 -0.7717 1.3894 1.8156 49617TIP3 OH258913 0.484 2.651 0.322 -0.0388 0.2931 -0.1473 49617TIP3 H158914 0.407 2.697 0.290 -0.7678 -1.0867 -0.4281 49617TIP3 H258915 0.558 2.707 0.297 -0.9604 2.0889 0.9169 49618TIP3 OH258916 9.946 7.647 2.887 -0.3377 -0.6129 -0.2978 49618TIP3 H158917 9.942 7.651 2.982 -0.0520 2.1269 -0.3328 49618TIP3 H258918 9.873 7.590 2.862 0.3568 -2.4654 1.5395 49619TIP3 OH258919 8.911 9.376 0.937 0.3355 0.1486 0.1131 49619TIP3 H158920 8.960 9.437 0.881 -3.4300 1.5322 -1.9951 49619TIP3 H258921 8.820 9.401 0.925 -1.2165 -4.1508 1.4196 49620TIP3 OH258922 8.777 7.056 21.048 0.5526 -0.1869 -0.5598 49620TIP3 H158923 8.743 7.135 21.006 -0.9336 -0.8604 -0.7062 49620TIP3 H258924 8.844 7.087 21.108 -0.0706 1.2019 -0.5475 49621TIP3 OH258925 0.616 5.174 3.531 -0.0978 -0.0024 0.9326 49621TIP3 H158926 0.564 5.198 3.608 -0.7547 -1.2840 0.9197 49621TIP3 H258927 0.706 5.195 3.554 -0.6305 3.3936 0.5384 49622TIP3 OH258928 7.478 3.648 1.001 0.6243 0.1247 0.0433 49622TIP3 H158929 7.529 3.568 1.008 0.8808 0.3166 0.3927 49622TIP3 H258930 7.454 3.669 1.092 -0.8212 -0.4431 -0.1707 49623TIP3 OH258931 9.011 4.355 21.621 -0.0352 0.2352 -0.0362 49623TIP3 H158932 9.104 4.340 21.638 0.7379 -0.9224 -4.2784 49623TIP3 H258933 8.970 4.350 21.708 3.3264 -3.1639 1.6265 49624TIP3 OH258934 4.951 4.882 0.912 0.3114 -0.2998 -0.0923 49624TIP3 H158935 4.910 4.963 0.943 1.7213 0.1756 0.5870 49624TIP3 H258936 4.927 4.878 0.819 0.0860 0.8207 -0.1037 49625TIP3 OH258937 6.264 1.014 22.202 0.4194 -0.1085 0.1190 49625TIP3 H158938 6.174 0.982 22.205 -0.0079 1.0494 0.3713 49625TIP3 H258939 6.314 0.942 22.164 -0.5103 -0.9889 0.5115 49626TIP3 OH258940 4.459 7.361 19.843 0.3271 0.0465 -0.0144 49626TIP3 H158941 4.479 7.449 19.874 0.1063 0.3122 -0.6230 49626TIP3 H258942 4.540 7.312 19.857 0.4752 0.3647 0.2554 49627TIP3 OH258943 5.480 4.357 20.259 -0.0233 0.3976 0.3003 49627TIP3 H158944 5.486 4.450 20.284 -0.7580 0.7952 -0.9445 49627TIP3 H258945 5.390 4.345 20.232 0.7349 0.0757 -2.3425 49628TIP3 OH258946 7.808 5.768 19.673 -0.5804 -0.3179 0.2849 49628TIP3 H158947 7.900 5.744 19.682 -0.4946 -0.3748 -0.6640 49628TIP3 H258948 7.759 5.686 19.682 -0.5560 -0.2642 0.9516 49629TIP3 OH258949 11.079 7.124 19.721 0.2725 0.3559 0.1549 49629TIP3 H158950 11.139 7.178 19.671 0.5531 -1.6886 -1.8620 49629TIP3 H258951 11.010 7.100 19.660 -2.0842 1.6660 2.0919 49630TIP3 OH258952 1.418 11.244 18.508 -0.1030 0.2570 -0.1238 49630TIP3 H158953 1.347 11.209 18.453 -1.0687 -1.3541 2.0025 49630TIP3 H258954 1.498 11.217 18.463 -0.8305 -0.4015 -1.0888 49631TIP3 OH258955 8.022 2.708 0.802 -0.1102 0.1294 -0.3688 49631TIP3 H158956 7.991 2.630 0.755 -1.6404 -0.7194 1.8791 49631TIP3 H258957 8.117 2.701 0.799 -0.2025 -1.2135 -1.1994 49632TIP3 OH258958 8.884 4.366 0.815 0.3061 0.0590 -0.1499 49632TIP3 H158959 8.882 4.342 0.907 -1.9115 0.9052 0.0625 49632TIP3 H258960 8.860 4.458 0.813 0.8937 0.2080 -1.5419 49633TIP3 OH258961 8.984 6.213 1.231 0.3788 0.3938 0.0671 49633TIP3 H158962 9.071 6.251 1.229 0.0294 1.2494 0.6712 49633TIP3 H258963 8.971 6.177 1.142 1.6065 -0.4005 0.1884 49634TIP3 OH258964 11.483 1.007 21.840 0.1438 0.1012 -0.8808 49634TIP3 H158965 11.486 0.944 21.767 -1.3969 -0.8060 -0.2039 49634TIP3 H258966 11.527 0.963 21.912 0.7284 0.5688 -0.9490 49635TIP3 OH258967 2.301 0.119 1.733 -1.0251 -0.3981 0.5071 49635TIP3 H158968 2.317 0.079 1.648 -0.8813 0.4487 0.1246 49635TIP3 H258969 2.388 0.131 1.771 -0.9945 0.5101 0.1644 49636TIP3 OH258970 7.374 6.112 0.241 -0.2719 0.2788 -0.4599 49636TIP3 H158971 7.309 6.143 0.304 -0.3424 0.8924 -0.8194 49636TIP3 H258972 7.445 6.176 0.246 0.9019 -1.0702 0.8355 49637TIP3 OH258973 5.527 2.872 21.788 -0.0689 0.2671 -0.1886 49637TIP3 H158974 5.595 2.866 21.854 0.1992 -1.3828 -0.5608 49637TIP3 H258975 5.447 2.843 21.832 0.3003 -1.8281 -0.7792 49638TIP3 OH258976 4.149 10.968 1.891 0.1331 -0.4661 -0.0180 49638TIP3 H158977 4.176 11.030 1.823 1.2538 -0.1819 0.6606 49638TIP3 H258978 4.144 11.021 1.970 -1.1152 -0.8035 0.1442 49639TIP3 OH258979 10.187 3.409 1.304 0.0753 0.2096 -0.4930 49639TIP3 H158980 10.216 3.319 1.290 3.9971 1.4991 -2.1946 49639TIP3 H258981 10.235 3.438 1.382 -0.0665 1.2059 -0.7556 49640TIP3 OH258982 4.053 2.037 21.641 -0.6417 1.0112 0.2402 49640TIP3 H158983 3.970 2.036 21.593 -1.2517 -1.7589 1.1666 49640TIP3 H258984 4.032 2.077 21.725 -1.2583 -0.2736 0.7245 49641TIP3 OH258985 4.875 8.317 1.533 -0.0851 0.6026 -0.0392 49641TIP3 H158986 4.814 8.260 1.580 0.3430 -0.2636 -0.5170 49641TIP3 H258987 4.960 8.301 1.575 0.3124 -0.2158 -1.1094 49642TIP3 OH258988 11.547 10.682 22.135 0.0509 0.1417 0.4939 49642TIP3 H158989 11.507 10.604 22.096 -0.4758 1.1910 -1.1790 49642TIP3 H258990 11.638 10.679 22.106 -0.3741 0.9997 -1.0947 49643TIP3 OH258991 1.105 11.522 1.842 0.3421 0.3273 0.0687 49643TIP3 H158992 1.025 11.492 1.798 -0.2199 2.0756 -0.1802 49643TIP3 H258993 1.174 11.467 1.805 -0.6131 -0.6360 -0.3538 49644TIP3 OH258994 7.464 0.652 19.695 0.3579 0.0051 -0.0759 49644TIP3 H158995 7.509 0.567 19.701 -0.3579 -0.3530 0.4148 49644TIP3 H258996 7.434 0.657 19.604 -0.1176 -0.5505 0.0428 49645TIP3 OH258997 4.626 9.494 19.777 0.4033 0.1104 0.1046 49645TIP3 H158998 4.572 9.462 19.850 0.5792 -0.5056 -0.0272 49645TIP3 H258999 4.712 9.508 19.816 0.3471 0.3433 0.1434 49646TIP3 OH259000 1.544 10.270 2.937 -0.1359 0.3955 0.7484 49646TIP3 H159001 1.623 10.255 2.989 -0.4517 -0.6536 0.9588 49646TIP3 H259002 1.557 10.219 2.857 -0.3404 0.7116 0.5091 49647TIP3 OH259003 5.497 8.698 20.763 -0.3300 -0.2503 -0.4251 49647TIP3 H159004 5.449 8.617 20.774 -1.0495 0.0496 -1.2820 49647TIP3 H259005 5.469 8.753 20.837 -0.2518 -0.5758 -0.1535 49648TIP3 OH259006 10.594 3.424 21.217 0.4602 -0.1252 0.0919 49648TIP3 H159007 10.593 3.383 21.130 -0.2903 0.4504 -0.1875 49648TIP3 H259008 10.583 3.352 21.278 0.8149 -0.5177 -0.3029 49649TIP3 OH259009 11.142 1.250 19.843 -0.4199 -0.1157 0.1240 49649TIP3 H159010 11.134 1.340 19.811 -0.5794 -0.1074 0.1835 49649TIP3 H259011 11.051 1.222 19.857 -0.3355 0.2753 1.6418 49650TIP3 OH259012 8.295 9.238 19.733 0.3825 0.1420 0.2120 49650TIP3 H159013 8.249 9.269 19.810 -0.7038 2.2210 -1.1959 49650TIP3 H259014 8.252 9.155 19.711 1.0310 -0.7406 2.0432 49651TIP3 OH259015 3.939 5.862 20.801 -0.0173 0.4728 -0.0110 49651TIP3 H159016 3.888 5.940 20.825 -0.2650 0.4516 -0.4533 49651TIP3 H259017 3.879 5.789 20.815 -0.9388 0.6022 -2.6786 49652TIP3 OH259018 8.110 2.274 0.102 0.2218 0.0120 -0.1246 49652TIP3 H159019 8.141 2.203 0.045 -1.7499 -0.0415 -1.1864 49652TIP3 H259020 8.048 2.232 0.162 -0.1296 0.6531 -0.0295 49653TIP3 OH259021 5.250 9.400 20.493 -0.3941 -0.2476 -0.3699 49653TIP3 H159022 5.155 9.393 20.502 -0.4985 -0.3576 -1.4398 49653TIP3 H259023 5.268 9.373 20.403 0.6955 -0.6139 -0.0622 49654TIP3 OH259024 1.897 1.775 0.594 0.1034 -0.0949 -0.0415 49654TIP3 H159025 1.888 1.869 0.580 0.1253 0.4535 3.0351 49654TIP3 H259026 1.980 1.766 0.641 -0.6410 -1.4527 1.0678 49655TIP3 OH259027 1.447 0.574 19.038 0.4405 0.4751 0.2888 49655TIP3 H159028 1.477 0.652 19.085 -0.3647 0.2216 1.2520 49655TIP3 H259029 1.501 0.572 18.959 2.0578 0.7437 1.3416 49656TIP3 OH259030 9.188 2.878 0.117 0.4365 0.1424 0.1770 49656TIP3 H159031 9.126 2.811 0.146 -1.5475 0.9349 -1.9652 49656TIP3 H259032 9.260 2.827 0.078 -0.5684 -0.8060 -0.5279 49657TIP3 OH259033 8.104 5.251 20.202 0.0786 -0.5477 0.2217 49657TIP3 H159034 8.183 5.233 20.252 0.6607 -0.6058 -0.7027 49657TIP3 H259035 8.120 5.213 20.116 -0.3974 0.6331 -0.4161 49658TIP3 OH259036 7.083 10.658 21.162 -0.1915 0.1424 0.0261 49658TIP3 H159037 7.049 10.633 21.076 1.5534 0.6227 -0.8499 49658TIP3 H259038 7.058 10.585 21.220 0.8020 -1.4449 -1.4474 49659TIP3 OH259039 4.328 0.672 2.533 0.3531 0.1597 -0.2852 49659TIP3 H159040 4.245 0.717 2.551 -0.1952 -0.6506 -0.7267 49659TIP3 H259041 4.302 0.590 2.491 1.3493 -0.4647 0.2901 49660TIP3 OH259042 5.703 5.736 1.091 0.6431 0.3836 0.1846 49660TIP3 H159043 5.737 5.790 1.163 -1.2920 0.5230 1.0808 49660TIP3 H259044 5.649 5.797 1.040 0.7111 -0.0862 -0.4547 49661TIP3 OH259045 6.382 6.567 0.072 -0.0784 0.0782 -0.0150 49661TIP3 H159046 6.428 6.642 0.033 1.9238 -0.6930 0.7253 49661TIP3 H259047 6.421 6.557 0.158 0.2332 -2.2561 -0.3657 49662TIP3 OH259048 6.563 7.655 0.183 0.1776 -0.4002 -0.1754 49662TIP3 H159049 6.552 7.722 0.115 -0.3404 -0.0166 0.2787 49662TIP3 H259050 6.603 7.700 0.256 1.1850 -0.9254 -0.3883 49663TIP3 OH259051 9.242 7.836 21.741 0.3490 0.2973 -0.2756 49663TIP3 H159052 9.176 7.824 21.809 1.4771 -0.3094 0.7489 49663TIP3 H259053 9.304 7.763 21.754 0.4183 -0.0411 -2.1681 49664TIP3 OH259054 9.306 4.419 2.483 -0.5365 -0.5671 -0.3400 49664TIP3 H159055 9.242 4.396 2.416 -0.6765 0.5864 -0.6131 49664TIP3 H259056 9.389 4.424 2.436 -0.7147 0.7282 -0.5278 49665TIP3 OH259057 10.918 0.362 3.533 0.1235 0.2765 0.3944 49665TIP3 H159058 10.878 0.423 3.595 1.4292 0.1748 1.3872 49665TIP3 H259059 10.975 0.307 3.587 0.9194 -0.1450 -0.8296 49666TIP3 OH259060 2.311 10.184 19.367 0.4835 -0.0099 -0.1026 49666TIP3 H159061 2.342 10.125 19.298 0.0804 2.8653 -2.9402 49666TIP3 H259062 2.391 10.214 19.411 1.2833 1.7463 -2.5573 49667TIP3 OH259063 9.298 3.379 1.832 -0.0500 -0.3096 0.3993 49667TIP3 H159064 9.252 3.295 1.823 0.5548 -0.6007 -0.0135 49667TIP3 H259065 9.367 3.376 1.766 -1.1710 1.3044 -0.9070 49668TIP3 OH259066 10.524 11.534 19.071 -0.1303 -0.1416 -0.3130 49668TIP3 H159067 10.451 11.478 19.045 -0.9020 -0.0189 1.4767 49668TIP3 H259068 10.593 11.473 19.095 -1.4291 -0.4979 2.9740 49669TIP3 OH259069 2.178 3.689 20.714 -0.4701 0.0558 0.3115 49669TIP3 H159070 2.197 3.713 20.805 -2.6262 0.0019 0.8369 49669TIP3 H259071 2.141 3.768 20.675 -0.4901 -0.2136 -0.2240 49670TIP3 OH259072 0.400 0.659 1.522 -0.3547 -0.4977 -0.3897 49670TIP3 H159073 0.307 0.665 1.498 -0.1128 -0.3440 -1.3560 49670TIP3 H259074 0.445 0.646 1.438 0.4400 -1.2071 0.1367 49671TIP3 OH259075 6.354 4.301 2.823 -0.1593 -0.0008 0.1385 49671TIP3 H159076 6.299 4.334 2.895 -1.5162 -0.5892 -0.5895 49671TIP3 H259077 6.394 4.380 2.786 -0.7136 0.4769 0.5305 49672TIP3 OH259078 11.507 6.632 18.717 0.1541 0.1958 -0.5137 49672TIP3 H159079 11.512 6.564 18.784 -0.5273 0.8185 0.1702 49672TIP3 H259080 11.414 6.641 18.698 0.2814 0.5740 -0.9891 49673TIP3 OH259081 9.108 11.470 19.989 -0.1086 0.2254 0.6220 49673TIP3 H159082 9.030 11.498 19.942 -0.0989 -1.2176 -0.3223 49673TIP3 H259083 9.180 11.517 19.947 -0.0500 -1.3234 -1.1584 49674TIP3 OH259084 7.419 0.228 1.207 -0.2360 0.5551 0.0473 49674TIP3 H159085 7.451 0.146 1.243 -0.0321 1.0239 0.9662 49674TIP3 H259086 7.391 0.207 1.118 1.0240 -0.2225 -0.1726 49675TIP3 OH259087 5.517 2.911 0.685 0.7073 0.1640 -0.6589 49675TIP3 H159088 5.587 2.900 0.750 1.5148 0.7039 -1.4096 49675TIP3 H259089 5.523 2.833 0.630 -0.8307 -0.9503 0.6447 49676TIP3 OH259090 3.937 0.654 -0.004 0.3686 0.2358 0.2948 49676TIP3 H159091 3.887 0.656 0.078 0.2251 2.9024 0.2217 49676TIP3 H259092 3.871 0.657 -0.073 0.5249 2.0250 0.1774 49677TIP3 OH259093 11.428 4.634 19.359 -0.4910 0.1220 0.1507 49677TIP3 H159094 11.349 4.663 19.405 -1.2664 -2.1955 0.4414 49677TIP3 H259095 11.399 4.562 19.304 1.4373 -0.9506 0.4176 49678TIP3 OH259096 9.455 5.468 19.476 -0.0972 -0.1950 0.4445 49678TIP3 H159097 9.485 5.377 19.477 -2.6034 -1.1144 0.1824 49678TIP3 H259098 9.464 5.497 19.567 0.6266 -0.7247 0.5509 49679TIP3 OH259099 9.652 5.988 2.054 -0.5069 -0.0888 -0.0254 49679TIP3 H159100 9.641 5.907 2.004 -0.1353 0.5502 -1.1754 49679TIP3 H259101 9.595 5.977 2.131 0.7195 -2.0611 0.6527 49680TIP3 OH259102 8.554 7.719 19.541 0.1996 -0.3245 0.1485 49680TIP3 H159103 8.623 7.655 19.558 -0.7338 -1.6105 -0.7117 49680TIP3 H259104 8.593 7.803 19.564 0.8836 -1.3318 3.0727 49681TIP3 OH259105 0.428 10.322 8.961 -0.1162 -0.0060 0.1493 49681TIP3 H159106 0.488 10.382 9.005 0.5657 -0.6003 0.0578 49681TIP3 H259107 0.486 10.256 8.921 -0.8701 -1.0128 0.6829 49682TIP3 OH259108 2.841 9.581 21.240 -0.2826 0.2329 0.5719 49682TIP3 H159109 2.936 9.585 21.226 -0.3764 -1.7403 -1.0568 49682TIP3 H259110 2.807 9.662 21.203 0.6431 0.3137 -0.1283 49683TIP3 OH259111 1.824 1.539 20.600 0.2223 0.0633 -0.8768 49683TIP3 H159112 1.767 1.590 20.543 0.3507 0.6919 -0.4504 49683TIP3 H259113 1.865 1.603 20.658 0.7228 -0.4717 -0.6199 49684TIP3 OH259114 7.213 0.327 2.495 -0.2685 0.7755 0.5791 49684TIP3 H159115 7.187 0.283 2.414 -0.6809 3.3343 -0.8078 49684TIP3 H259116 7.276 0.268 2.536 1.1267 -0.0082 -2.3897 49685TIP3 OH259117 2.519 9.015 22.416 0.4634 -0.1210 -0.2685 49685TIP3 H159118 2.585 9.041 22.481 0.6334 -0.4480 -0.3067 49685TIP3 H259119 2.454 9.085 22.419 1.5724 1.0142 -1.3258 49686TIP3 OH259120 4.699 2.623 20.204 0.0548 0.3016 -0.3387 49686TIP3 H159121 4.737 2.645 20.288 -2.4500 -0.6975 1.1705 49686TIP3 H259122 4.643 2.698 20.182 -0.3965 -0.0358 -0.3703 49687TIP3 OH259123 11.484 9.208 10.582 -0.2969 0.2725 -0.2250 49687TIP3 H159124 11.548 9.249 10.524 0.9166 -0.2287 0.7335 49687TIP3 H259125 11.490 9.115 10.563 -0.6136 0.2007 0.0130 49688TIP3 OH259126 3.335 5.253 20.545 -0.2391 -0.9949 -0.5489 49688TIP3 H159127 3.366 5.326 20.598 -1.2087 -0.6162 -0.4795 49688TIP3 H259128 3.302 5.294 20.465 1.3037 -1.5628 -1.5194 49689TIP3 OH259129 1.098 5.385 19.640 0.0395 -0.0622 -0.4679 49689TIP3 H159130 1.117 5.443 19.567 1.2922 0.3143 0.1278 49689TIP3 H259131 1.015 5.417 19.675 -0.0365 0.4121 -1.0650 49690TIP3 OH259132 6.001 2.679 0.117 -0.1461 -0.1254 -0.5201 49690TIP3 H159133 5.990 2.710 0.027 -0.1094 -0.3276 -0.5968 49690TIP3 H259134 6.087 2.712 0.143 -0.5759 0.7599 -0.2099 49691TIP3 OH259135 4.030 4.301 1.844 -0.5744 0.0884 0.2071 49691TIP3 H159136 3.952 4.344 1.881 -1.5658 -1.7321 0.3627 49691TIP3 H259137 4.020 4.209 1.870 2.0390 -0.0757 0.8919 49692TIP3 OH259138 3.226 11.322 1.703 0.0906 -0.3469 -0.5211 49692TIP3 H159139 3.294 11.300 1.767 0.1586 -0.0279 -0.4824 49692TIP3 H259140 3.270 11.381 1.642 -0.5754 1.0937 0.3654 49693TIP3 OH259141 2.976 10.368 2.955 0.4658 -0.4052 0.3501 49693TIP3 H159142 3.005 10.290 3.003 3.0700 0.8145 0.9395 49693TIP3 H259143 3.006 10.353 2.866 0.3964 -0.3321 0.3148 49694TIP3 OH259144 1.789 0.688 19.671 0.0510 -0.3228 0.0663 49694TIP3 H159145 1.715 0.747 19.687 -0.2701 -1.0413 1.2846 49694TIP3 H259146 1.801 0.692 19.576 -1.8129 -0.4776 -0.2330 49695TIP3 OH259147 4.094 0.223 18.728 -0.0928 0.5695 -0.7900 49695TIP3 H159148 4.179 0.256 18.756 -0.9425 1.8272 0.4689 49695TIP3 H259149 4.114 0.151 18.668 1.8319 0.2748 0.1467 49696TIP3 OH259150 1.065 7.754 19.929 0.2002 0.2809 0.6636 49696TIP3 H159151 1.054 7.685 19.994 -0.9811 -0.9913 -0.8105 49696TIP3 H259152 1.160 7.768 19.925 0.6945 -2.6537 -0.3319 49697TIP3 OH259153 9.680 5.267 11.968 0.1590 0.0838 0.0092 49697TIP3 H159154 9.716 5.188 12.008 -0.3608 -0.2641 -0.2076 49697TIP3 H259155 9.652 5.240 11.881 -1.1191 0.2245 0.3652 49698TIP3 OH259156 4.716 1.315 20.354 0.4955 -0.2238 0.1150 49698TIP3 H159157 4.808 1.341 20.352 0.5171 -0.1535 1.3604 49698TIP3 H259158 4.698 1.284 20.265 1.4124 0.7780 -0.4436 49699TIP3 OH259159 8.263 10.892 2.325 -0.2220 0.3594 -0.1809 49699TIP3 H159160 8.245 10.806 2.362 -0.9332 0.1425 -0.9866 49699TIP3 H259161 8.232 10.954 2.391 0.3577 0.0024 0.4343 49700TIP3 OH259162 1.077 1.845 2.414 0.3349 -0.4687 -0.5062 49700TIP3 H159163 1.035 1.855 2.328 -0.3552 0.1910 -0.0974 49700TIP3 H259164 1.110 1.932 2.435 0.5397 -0.6386 -0.1193 49701TIP3 OH259165 5.542 10.708 3.964 -0.0916 -0.2902 -0.5218 49701TIP3 H159166 5.624 10.750 3.991 0.0755 0.3758 -1.9491 49701TIP3 H259167 5.535 10.631 4.020 -0.0719 1.2654 1.7702 49702TIP3 OH259168 9.065 6.095 2.773 -0.3102 -0.2156 -0.3755 49702TIP3 H159169 9.074 6.184 2.737 -0.6133 0.6133 1.4873 49702TIP3 H259170 9.073 6.038 2.696 -0.0653 1.4025 -1.6260 49703TIP3 OH259171 1.196 1.617 21.076 0.7201 0.4099 -0.0903 49703TIP3 H159172 1.106 1.585 21.082 1.3512 -1.3040 1.0508 49703TIP3 H259173 1.193 1.705 21.113 -0.4853 0.3541 -0.0307 49704TIP3 OH259174 6.679 8.423 20.403 -0.1198 -0.2700 0.1966 49704TIP3 H159175 6.714 8.388 20.321 0.9837 -0.3352 0.6693 49704TIP3 H259176 6.756 8.428 20.460 -0.4739 1.7813 0.5452 49705TIP3 OH259177 7.214 1.202 20.139 0.0322 -0.2267 -0.4572 49705TIP3 H159178 7.136 1.254 20.158 -0.4110 -0.9230 -0.3206 49705TIP3 H259179 7.211 1.188 20.044 0.7564 0.9231 -0.6668 49706TIP3 OH259180 2.322 5.415 20.060 0.0918 0.0701 0.2048 49706TIP3 H159181 2.397 5.441 20.113 0.0574 0.2160 0.1818 49706TIP3 H259182 2.358 5.353 19.996 0.5239 1.3894 -0.8700 49707TIP3 OH259183 9.203 9.896 19.678 -0.4530 0.0384 -0.1117 49707TIP3 H159184 9.207 9.815 19.626 0.2662 1.0549 -1.7072 49707TIP3 H259185 9.130 9.881 19.739 -1.1089 -1.3468 -1.1674 49708TIP3 OH259186 5.986 1.947 19.075 -0.8788 -0.0904 0.6281 49708TIP3 H159187 5.937 2.021 19.039 -0.6753 -0.6391 -0.8720 49708TIP3 H259188 5.994 1.886 19.001 -0.4488 -1.3030 1.6392 49709TIP3 OH259189 2.986 7.334 20.605 0.3370 0.3447 -0.0801 49709TIP3 H159190 2.956 7.246 20.630 -0.7780 0.8805 0.5548 49709TIP3 H259191 3.077 7.322 20.578 -0.2133 -1.2683 -1.4450 49710TIP3 OH259192 3.051 7.092 1.132 -0.4249 -0.4828 0.3170 49710TIP3 H159193 3.005 7.154 1.188 -1.2142 -0.6381 -0.1464 49710TIP3 H259194 3.143 7.100 1.159 -0.6302 0.2519 0.8529 49711TIP3 OH259195 6.735 5.754 1.687 0.1357 -0.2102 -0.3462 49711TIP3 H159196 6.710 5.666 1.715 -2.0423 0.6806 0.7541 49711TIP3 H259197 6.736 5.805 1.768 -1.3775 1.3710 -1.2600 49712TIP3 OH259198 10.278 0.015 19.588 0.4006 0.0721 -0.1137 49712TIP3 H159199 10.267 -0.070 19.545 1.0753 -0.1043 0.0418 49712TIP3 H259200 10.323 0.069 19.523 1.4952 -0.2189 0.3738 49713TIP3 OH259201 6.527 4.265 0.724 0.2703 -0.0939 -0.0852 49713TIP3 H159202 6.561 4.270 0.634 -0.1191 1.0997 -0.1793 49713TIP3 H259203 6.526 4.355 0.754 -0.9431 -0.3300 0.6253 49714TIP3 OH259204 5.735 11.157 20.352 -0.1729 0.9270 -0.4014 49714TIP3 H159205 5.823 11.160 20.314 0.2423 1.6870 0.5432 49714TIP3 H259206 5.724 11.244 20.391 -1.0875 0.6230 0.0432 49715TIP3 OH259207 6.082 10.258 21.022 0.2139 0.6793 -0.5174 49715TIP3 H159208 5.999 10.222 20.992 0.4003 1.4693 -2.1006 49715TIP3 H259209 6.086 10.345 20.982 0.7266 1.6272 1.4897 49716TIP3 OH259210 5.618 10.577 2.158 -0.4031 -0.2445 -0.1399 49716TIP3 H159211 5.533 10.534 2.169 -1.0275 0.9779 0.0380 49716TIP3 H259212 5.640 10.608 2.246 0.6359 -1.2573 -0.0238 49717TIP3 OH259213 8.989 2.291 1.182 -0.4584 -0.8328 0.1582 49717TIP3 H159214 8.966 2.378 1.149 2.1808 -0.4087 -0.8060 49717TIP3 H259215 8.934 2.280 1.260 -1.1625 1.5396 0.0785 49718TIP3 OH259216 8.848 8.364 0.661 0.2667 0.0224 -0.0683 49718TIP3 H159217 8.894 8.440 0.698 0.6576 -1.5332 2.9324 49718TIP3 H259218 8.755 8.390 0.662 0.3055 0.2317 1.7029 49719TIP3 OH259219 10.325 11.381 19.000 0.7928 -0.6768 -0.4443 49719TIP3 H159220 10.253 11.324 19.027 -0.1711 0.9434 0.5765 49719TIP3 H259221 10.327 11.372 18.904 -0.1621 -1.4585 -0.4107 49720TIP3 OH259222 1.714 8.026 0.789 0.1796 -0.3663 0.1274 49720TIP3 H159223 1.631 8.005 0.830 -0.1077 -1.7865 -1.0883 49720TIP3 H259224 1.691 8.061 0.703 0.8021 1.1890 0.5649 49721TIP3 OH259225 5.774 0.693 19.106 0.0297 -0.2949 0.8198 49721TIP3 H159226 5.680 0.690 19.091 0.2872 -0.4070 -0.9884 49721TIP3 H259227 5.807 0.758 19.044 1.4659 -2.4151 -0.8166 49722TIP3 OH259228 3.439 10.137 22.166 0.1271 -0.3222 -0.0704 49722TIP3 H159229 3.428 10.042 22.170 -0.8435 -0.1921 0.9566 49722TIP3 H259230 3.364 10.167 22.114 -0.1538 -0.0422 0.4873 49723TIP3 OH259231 7.927 9.485 19.719 0.3431 -0.4044 -0.0205 49723TIP3 H159232 7.964 9.555 19.773 -1.6789 0.8266 -0.1275 49723TIP3 H259233 7.961 9.404 19.758 0.3669 0.5206 1.9877 49724TIP3 OH259234 3.142 9.174 1.712 0.0776 -0.5942 0.0439 49724TIP3 H159235 3.184 9.122 1.642 -0.0414 -0.1311 -0.3758 49724TIP3 H259236 3.061 9.206 1.673 1.0088 1.4311 -0.3430 49725TIP3 OH259237 7.525 1.264 0.210 -0.0327 0.3316 0.1546 49725TIP3 H159238 7.457 1.319 0.171 0.4406 0.3377 -0.6756 49725TIP3 H259239 7.513 1.178 0.169 -0.6745 -0.1684 1.3345 49726TIP3 OH259240 9.608 1.709 19.336 -0.1736 -0.6426 -0.3895 49726TIP3 H159241 9.646 1.779 19.282 -1.7442 0.1478 -0.5281 49726TIP3 H259242 9.542 1.753 19.390 1.6888 -1.3066 2.6387 49727TIP3 OH259243 0.578 1.789 2.084 -0.6180 -0.7107 0.2316 49727TIP3 H159244 0.568 1.697 2.108 -0.7409 -1.1063 -1.2497 49727TIP3 H259245 0.490 1.826 2.097 -0.6129 -0.8360 0.6479 49728TIP3 OH259246 3.637 4.893 21.391 -0.0118 0.5937 0.3751 49728TIP3 H159247 3.705 4.868 21.453 -0.2717 0.3784 0.5709 49728TIP3 H259248 3.642 4.989 21.389 0.0713 0.5965 0.6417 49729TIP3 OH259249 7.807 10.884 20.424 0.8109 -0.9447 -0.4917 49729TIP3 H159250 7.788 10.865 20.332 -1.7029 3.0020 -1.0232 49729TIP3 H259251 7.864 10.961 20.421 0.0108 -0.2385 1.2259 49730TIP3 OH259252 0.288 10.523 21.629 -0.4114 0.3501 -0.2859 49730TIP3 H159253 0.324 10.435 21.621 0.1427 0.5418 0.0556 49730TIP3 H259254 0.253 10.542 21.541 0.9053 0.3997 -0.8252 49731TIP3 OH259255 1.445 8.138 18.731 0.2470 -0.6621 0.2687 49731TIP3 H159256 1.384 8.150 18.658 -0.0412 -1.4774 0.3599 49731TIP3 H259257 1.390 8.141 18.809 0.7069 1.4135 0.5738 49732TIP3 OH259258 6.138 4.081 19.382 -0.0049 -0.1242 0.2159 49732TIP3 H159259 6.218 4.046 19.422 -0.4024 -0.5404 0.6519 49732TIP3 H259260 6.068 4.024 19.415 -0.1748 -1.5292 -2.2955 49733TIP3 OH259261 5.532 1.928 2.709 -0.6698 0.1988 -0.6703 49733TIP3 H159262 5.547 1.833 2.700 -1.8165 -0.1149 0.4629 49733TIP3 H259263 5.478 1.951 2.634 -0.2823 -0.0092 -1.0197 49734TIP3 OH259264 6.007 11.508 2.217 0.0435 0.6114 0.3622 49734TIP3 H159265 6.022 11.603 2.221 -0.1317 0.6278 0.7404 49734TIP3 H259266 6.086 11.473 2.176 -0.7425 1.1214 -1.7092 49735TIP3 OH259267 6.069 -0.006 19.271 -0.3521 -0.6271 -0.2465 49735TIP3 H159268 6.151 -0.010 19.223 -0.2846 -1.2951 -0.0850 49735TIP3 H259269 6.051 0.088 19.281 -0.1826 -0.4827 -1.2391 49736TIP3 OH259270 3.952 3.280 1.268 0.1737 0.3131 0.1415 49736TIP3 H159271 3.920 3.358 1.314 0.3603 0.4688 0.0086 49736TIP3 H259272 4.047 3.291 1.265 0.0813 1.0273 -1.5597 49737TIP3 OH259273 0.598 1.765 2.927 0.1468 0.0078 0.0677 49737TIP3 H159274 0.628 1.808 2.847 -1.4612 -1.5436 -1.4644 49737TIP3 H259275 0.617 1.828 2.997 1.7027 1.3756 -1.4855 49738TIP3 OH259276 0.535 8.250 22.050 -0.1102 -0.3043 -0.6305 49738TIP3 H159277 0.456 8.257 22.104 0.3416 1.7456 -0.1577 49738TIP3 H259278 0.597 8.202 22.105 -0.4862 -0.4612 -0.3346 49739TIP3 OH259279 7.213 7.532 21.512 0.1451 -0.0823 -0.5505 49739TIP3 H159280 7.230 7.505 21.602 -0.7169 -1.3214 -0.7384 49739TIP3 H259281 7.247 7.621 21.507 -1.9151 0.9238 1.6622 49740TIP3 OH259282 10.435 4.867 1.822 0.2999 -0.1743 -0.1637 49740TIP3 H159283 10.464 4.822 1.743 2.0126 -0.6617 0.6999 49740TIP3 H259284 10.375 4.934 1.791 0.7465 -0.5205 -1.8499 49741TIP3 OH259285 8.352 6.499 20.869 0.2845 0.4814 0.0246 49741TIP3 H159286 8.275 6.476 20.922 -0.8617 1.2580 -1.2501 49741TIP3 H259287 8.425 6.458 20.915 -0.9898 -1.0187 0.8048 49742TIP3 OH259288 7.375 6.184 20.488 -0.5747 -0.4987 0.6925 49742TIP3 H159289 7.366 6.149 20.399 -0.9399 -1.8988 1.2454 49742TIP3 H259290 7.294 6.156 20.533 -0.6455 0.6603 1.3174 49743TIP3 OH259291 8.459 0.787 19.964 0.2519 -0.1624 0.1131 49743TIP3 H159292 8.462 0.729 19.887 -0.3511 -0.4515 0.3034 49743TIP3 H259293 8.386 0.753 20.016 0.2296 0.4542 0.4802 49744TIP3 OH259294 11.157 5.607 22.430 0.1089 -0.3546 0.2751 49744TIP3 H159295 11.251 5.626 22.437 0.2907 -0.2878 -1.8360 49744TIP3 H259296 11.129 5.591 22.521 1.7919 1.2997 1.1555 49745TIP3 OH259297 9.192 10.475 19.037 0.1357 0.0538 -0.2335 49745TIP3 H159298 9.285 10.454 19.039 0.1703 0.1678 -0.6635 49745TIP3 H259299 9.189 10.571 19.036 -0.0055 0.0730 0.6486 49746TIP3 OH259300 0.464 2.478 22.421 -0.0308 -0.5024 -0.1554 49746TIP3 H159301 0.493 2.478 22.512 -1.4149 -0.4483 0.3156 49746TIP3 H259302 0.444 2.387 22.402 0.8051 -0.5997 -0.6062 49747TIP3 OH259303 0.375 7.587 0.376 -0.3988 -0.2310 0.2364 49747TIP3 H159304 0.437 7.514 0.380 0.8663 0.7129 -1.0718 49747TIP3 H259305 0.405 7.647 0.444 -0.8548 -0.4769 0.6620 49748TIP3 OH259306 1.453 11.254 19.531 -0.3223 -0.3907 -0.4608 49748TIP3 H159307 1.500 11.171 19.544 -1.6506 -1.2690 -1.0138 49748TIP3 H259308 1.522 11.319 19.521 0.7638 -1.4548 -0.1580 49749TIP3 OH259309 10.443 8.770 21.582 -0.2441 -0.2121 -0.4560 49749TIP3 H159310 10.477 8.744 21.668 -0.5980 -2.7089 -1.0146 49749TIP3 H259311 10.521 8.794 21.532 0.3379 -1.8178 -0.3937 49750TIP3 OH259312 0.789 1.942 22.419 0.2212 -0.0431 0.1570 49750TIP3 H159313 0.872 1.911 22.453 1.2935 1.2974 -1.1017 49750TIP3 H259314 0.748 1.865 22.380 1.4574 -0.4860 -0.3034 49751TIP3 OH259315 5.376 8.103 2.607 0.7314 -0.0571 -0.0616 49751TIP3 H159316 5.435 8.079 2.535 -0.8166 -0.9604 -1.0881 49751TIP3 H259317 5.408 8.053 2.682 0.2230 -1.9820 -1.0624 49752TIP3 OH259318 4.372 0.461 1.993 0.0276 -0.0788 0.0096 49752TIP3 H159319 4.449 0.518 1.997 0.7500 -1.0551 0.3470 49752TIP3 H259320 4.300 0.519 1.969 0.6432 1.0766 0.8891 49753TIP3 OH259321 0.239 9.865 19.727 0.7038 0.3394 -0.2698 49753TIP3 H159322 0.171 9.802 19.749 0.0368 1.0202 -0.3161 49753TIP3 H259323 0.229 9.880 19.633 3.0463 -1.9793 -0.9940 49754TIP3 OH259324 3.431 5.399 1.466 -0.0892 -0.4900 0.1692 49754TIP3 H159325 3.465 5.328 1.521 -0.1629 -2.1534 -1.8175 49754TIP3 H259326 3.335 5.392 1.475 -0.0855 0.9663 1.8393 49755TIP3 OH259327 8.163 10.097 2.142 -0.2775 0.0157 0.6123 49755TIP3 H159328 8.171 10.119 2.049 0.7590 0.0340 0.6990 49755TIP3 H259329 8.142 10.003 2.143 1.9942 -0.5397 0.3948 49756TIP3 OH259330 6.000 0.271 21.483 -0.4959 -0.1938 -0.5130 49756TIP3 H159331 5.940 0.228 21.545 0.1529 -0.9867 -0.4226 49756TIP3 H259332 5.943 0.302 21.413 -1.2203 0.5111 0.3582 49757TIP3 OH259333 0.983 11.456 3.042 -0.6666 0.4987 -0.0672 49757TIP3 H159334 1.003 11.523 3.108 0.7917 2.8221 -2.6939 49757TIP3 H259335 0.904 11.488 2.999 -0.9046 -0.3700 -0.2933 49758TIP3 OH259336 10.028 10.197 19.939 -0.0464 -0.6192 0.0181 49758TIP3 H159337 9.951 10.244 19.970 -2.4226 -2.4621 -2.5588 49758TIP3 H259338 10.041 10.126 20.002 -1.4368 -1.1716 -0.2953 49759TIP3 OH259339 2.296 5.270 1.956 0.3296 -0.1108 0.4234 49759TIP3 H159340 2.282 5.352 2.003 0.1966 0.7399 -1.0381 49759TIP3 H259341 2.213 5.253 1.912 0.2506 -1.2134 0.9797 49760TIP3 OH259342 9.804 6.274 20.547 0.0244 0.1740 -0.2186 49760TIP3 H159343 9.757 6.195 20.573 -0.5322 0.4502 -0.3886 49760TIP3 H259344 9.878 6.279 20.609 -1.1711 0.7263 1.2430 49761TIP3 OH259345 9.041 5.408 19.400 -0.0517 0.1920 0.6608 49761TIP3 H159346 8.976 5.409 19.330 1.7125 -1.3813 -1.0744 49761TIP3 H259347 9.125 5.422 19.356 0.9009 1.7545 2.7905 49762TIP3 OH259348 0.219 10.952 22.126 0.3532 0.1335 0.2642 49762TIP3 H159349 0.268 10.896 22.066 -0.3141 -0.1343 -0.0410 49762TIP3 H259350 0.177 11.016 22.069 -1.0460 -0.6902 0.3188 49763TIP3 OH259351 5.527 2.547 3.058 0.2640 0.1857 0.5414 49763TIP3 H159352 5.479 2.526 3.138 -0.1511 1.3845 0.6278 49763TIP3 H259353 5.619 2.535 3.081 0.0589 -2.3399 0.3136 49764TIP3 OH259354 9.280 4.211 0.419 0.2833 -0.3926 0.5247 49764TIP3 H159355 9.230 4.168 0.488 0.8914 -1.6269 0.2211 49764TIP3 H259356 9.369 4.177 0.429 0.1971 -1.2849 -1.3920 49765TIP3 OH259357 9.344 5.571 3.298 0.1998 0.3208 0.2005 49765TIP3 H159358 9.378 5.638 3.239 0.1804 1.1303 1.0901 49765TIP3 H259359 9.275 5.615 3.347 0.5161 -0.2090 1.1410 49766TIP3 OH259360 8.817 0.962 1.911 0.0901 0.2136 -0.3774 49766TIP3 H159361 8.904 0.986 1.878 0.4857 -0.9330 -0.2304 49766TIP3 H259362 8.834 0.889 1.972 -0.9920 -0.1638 -0.5057 49767TIP3 OH259363 1.596 9.500 21.140 -0.4971 -0.9795 0.6694 49767TIP3 H159364 1.544 9.527 21.065 -1.2446 -1.3466 1.0444 49767TIP3 H259365 1.645 9.424 21.109 0.1666 -0.3546 0.1811 49768TIP3 OH259366 0.486 2.765 0.046 -0.0546 0.3207 0.0726 49768TIP3 H159367 0.400 2.794 0.074 -0.2703 -0.8062 0.6336 49768TIP3 H259368 0.527 2.843 0.008 -0.6997 1.2626 1.2664 49769TIP3 OH259369 6.478 1.705 2.224 0.1560 -0.4816 0.1780 49769TIP3 H159370 6.518 1.620 2.204 0.1885 -0.9720 2.0761 49769TIP3 H259371 6.399 1.682 2.274 -0.7132 0.5795 -0.6623 49770TIP3 OH259372 0.372 8.360 19.073 0.0020 0.1192 -0.2563 49770TIP3 H159373 0.401 8.363 19.164 -0.5662 -0.8922 -0.0276 49770TIP3 H259374 0.371 8.267 19.051 -1.5636 0.2130 -0.7283 49771TIP3 OH259375 8.540 11.133 1.528 0.0775 -0.4881 0.7714 49771TIP3 H159376 8.524 11.155 1.620 1.4241 1.1512 0.6599 49771TIP3 H259377 8.499 11.047 1.516 -0.3090 -0.6333 2.8370 49772TIP3 OH259378 5.668 7.627 22.461 0.1907 0.1584 0.2673 49772TIP3 H159379 5.700 7.543 22.428 1.4775 0.7871 -0.1327 49772TIP3 H259380 5.584 7.639 22.416 1.3178 0.4092 -1.8960 49773TIP3 OH259381 6.808 8.898 2.613 0.2330 0.2799 -0.3530 49773TIP3 H159382 6.739 8.890 2.548 -1.3229 -0.1194 1.2774 49773TIP3 H259383 6.868 8.826 2.594 -1.1039 -0.8735 -0.2874 49774TIP3 OH259384 3.488 3.211 1.041 0.0736 0.2055 0.3998 49774TIP3 H159385 3.420 3.277 1.058 -1.6786 -1.1759 -0.8379 49774TIP3 H259386 3.566 3.246 1.083 -0.9006 2.8143 0.2390 49775TIP3 OH259387 2.983 1.423 0.729 -0.3563 0.3444 -0.1531 49775TIP3 H159388 3.055 1.456 0.783 -1.8052 1.4059 1.2221 49775TIP3 H259389 3.025 1.363 0.667 1.7944 1.4435 0.1340 49776TIP3 OH259390 5.490 9.241 22.498 0.3448 0.3836 0.0997 49776TIP3 H159391 5.396 9.260 22.491 0.5333 1.7133 0.8726 49776TIP3 H259392 5.520 9.237 22.407 -0.3527 0.5165 -0.1473 49777TIP3 OH259393 0.425 4.180 20.916 0.0258 -0.1513 -0.2854 49777TIP3 H159394 0.392 4.136 20.837 1.9582 -0.4310 -0.9965 49777TIP3 H259395 0.447 4.108 20.975 0.3225 -0.0225 -0.2386 49778TIP3 OH259396 5.231 1.581 19.362 -0.1449 -0.1065 0.7702 49778TIP3 H159397 5.230 1.499 19.412 0.0894 -0.0716 0.8332 49778TIP3 H259398 5.219 1.553 19.271 -1.2452 -0.1217 0.8980 49779TIP3 OH259399 9.708 11.166 0.526 0.6714 0.1013 -0.3912 49779TIP3 H159400 9.689 11.233 0.461 1.1509 -0.5556 -1.2255 49779TIP3 H259401 9.696 11.083 0.480 -0.8104 -0.4268 0.8653 49780TIP3 OH259402 7.457 8.915 19.823 0.4057 0.6809 -0.6192 49780TIP3 H159403 7.551 8.903 19.832 0.5572 0.1548 -2.4280 49780TIP3 H259404 7.424 8.922 19.912 2.0528 0.0197 0.0665 49781TIP3 OH259405 10.895 0.285 0.769 0.5705 -0.1537 -0.7260 49781TIP3 H159406 10.989 0.292 0.781 0.3977 0.1040 0.6525 49781TIP3 H259407 10.867 0.374 0.748 0.5458 -0.0594 -0.3133 49782TIP3 OH259408 3.805 5.474 3.446 0.4441 0.1102 0.2809 49782TIP3 H159409 3.755 5.417 3.388 -2.5861 1.7037 1.1264 49782TIP3 H259410 3.816 5.423 3.526 0.0723 -0.2232 0.1220 49783TIP3 OH259411 3.851 8.632 19.084 0.1561 -0.2982 -0.2680 49783TIP3 H159412 3.827 8.591 19.167 -0.9860 -0.7751 -0.8183 49783TIP3 H259413 3.787 8.702 19.072 0.6563 0.1329 -0.4942 49784TIP3 OH259414 11.244 0.569 0.377 -0.1253 -0.1294 0.3795 49784TIP3 H159415 11.188 0.496 0.405 0.0750 0.1632 1.5934 49784TIP3 H259416 11.328 0.552 0.418 0.6601 -0.4448 -1.2617 49785TIP3 OH259417 6.399 0.602 0.105 0.3458 0.3440 -0.0553 49785TIP3 H159418 6.325 0.543 0.090 2.0848 -1.7991 -0.7912 49785TIP3 H259419 6.363 0.690 0.092 -1.6153 -0.6812 -2.4384 49786TIP3 OH259420 10.271 10.149 3.633 -0.1721 0.2080 0.0725 49786TIP3 H159421 10.196 10.098 3.664 1.4054 -0.1569 3.8037 49786TIP3 H259422 10.243 10.240 3.641 -0.8216 0.0750 -0.4846 49787TIP3 OH259423 6.538 0.123 19.713 0.4680 -0.0276 -0.0438 49787TIP3 H159424 6.599 0.181 19.666 1.5298 -0.3613 0.8718 49787TIP3 H259425 6.561 0.035 19.682 0.1559 -0.1248 -0.0029 49788TIP3 OH259426 3.262 4.703 1.248 -0.1566 0.4057 0.4181 49788TIP3 H159427 3.177 4.740 1.272 -0.4542 0.1338 -0.1874 49788TIP3 H259428 3.261 4.615 1.287 -0.7584 -0.1467 -0.7550 49789TIP3 OH259429 6.295 7.788 21.785 0.1873 0.6977 -0.1389 49789TIP3 H159430 6.233 7.774 21.713 -0.3456 -2.5507 0.7751 49789TIP3 H259431 6.241 7.817 21.858 -0.4538 -2.2583 0.6948 49790TIP3 OH259432 5.205 1.471 21.600 0.0401 0.3572 0.0998 49790TIP3 H159433 5.164 1.411 21.538 -0.3570 0.0646 0.6349 49790TIP3 H259434 5.143 1.544 21.608 -0.1742 0.1309 0.5652 49791TIP3 OH259435 9.419 6.747 1.154 0.1121 -0.1343 0.5030 49791TIP3 H159436 9.395 6.680 1.218 -3.9858 1.8128 1.3202 49791TIP3 H259437 9.462 6.815 1.205 0.8772 -0.4635 0.3199 49792TIP3 OH259438 9.833 10.686 1.327 -0.4411 -0.3829 -0.2706 49792TIP3 H159439 9.741 10.714 1.331 -0.0848 0.7037 3.2877 49792TIP3 H259440 9.838 10.610 1.384 1.1293 0.5498 0.9116 49793TIP3 OH259441 8.037 11.014 2.807 -0.5319 -0.2562 0.2102 49793TIP3 H159442 7.979 10.939 2.825 -1.9401 0.7266 -0.1044 49793TIP3 H259443 8.094 11.018 2.884 1.4891 -3.3057 -0.9231 49794TIP3 OH259444 10.984 10.695 0.382 0.0137 0.0220 -0.0172 49794TIP3 H159445 11.011 10.780 0.346 -0.1414 1.1524 2.3589 49794TIP3 H259446 11.061 10.663 0.429 -0.4672 -0.3257 0.5448 49795TIP3 OH259447 8.220 9.630 19.161 0.0641 0.2493 -0.0276 49795TIP3 H159448 8.236 9.586 19.077 -0.2219 1.4259 -0.7183 49795TIP3 H259449 8.131 9.664 19.154 -0.8398 -1.5849 1.6748 49796TIP3 OH259450 10.337 1.829 0.689 0.4415 -0.0238 0.0182 49796TIP3 H159451 10.275 1.855 0.621 -0.3514 1.6397 1.2927 49796TIP3 H259452 10.381 1.752 0.654 0.3364 0.9882 -2.5153 49797TIP3 OH259453 0.564 4.195 3.157 0.5173 0.8624 0.1401 49797TIP3 H159454 0.533 4.105 3.168 1.7684 0.1042 -1.9236 49797TIP3 H259455 0.606 4.217 3.240 -1.9988 0.5351 1.5946 49798TIP3 OH259456 5.552 2.438 2.075 -0.6966 -0.7201 -0.3147 49798TIP3 H159457 5.505 2.512 2.036 -0.6011 -0.7316 -0.4560 49798TIP3 H259458 5.586 2.472 2.158 -1.4949 -0.9045 0.0902 49799TIP3 OH259459 4.254 1.328 1.498 0.6715 -0.9270 -0.5385 49799TIP3 H159460 4.190 1.266 1.463 -0.3370 0.0258 -0.4515 49799TIP3 H259461 4.275 1.385 1.424 -1.9341 1.4831 0.3999 49800TIP3 OH259462 7.476 5.380 21.546 -0.1816 -0.4823 0.2956 49800TIP3 H159463 7.533 5.428 21.487 -0.1539 -1.8307 -0.8463 49800TIP3 H259464 7.517 5.389 21.632 1.2421 -0.6277 -0.3313 49801TIP3 OH259465 7.012 3.547 1.120 -0.3238 0.3098 -0.5527 49801TIP3 H159466 7.036 3.488 1.192 -1.2293 -2.6126 -2.4433 49801TIP3 H259467 6.927 3.583 1.147 -0.1588 0.1004 0.2965 49802TIP3 OH259468 0.046 9.677 2.900 0.1140 0.1561 -0.7470 49802TIP3 H159469 0.021 9.759 2.860 -0.1668 -0.1754 -1.2594 49802TIP3 H259470 -0.035 9.643 2.940 0.4159 0.5516 0.2450 49803TIP3 OH259471 2.307 7.201 0.235 0.0736 0.7182 0.3765 49803TIP3 H159472 2.237 7.256 0.200 1.6080 1.5869 -1.5335 49803TIP3 H259473 2.381 7.217 0.177 2.1785 0.5564 2.8355 49804TIP3 OH259474 6.098 2.915 0.442 0.1343 -0.0921 0.1981 49804TIP3 H159475 6.089 2.821 0.455 -0.4020 -0.1739 -0.6744 49804TIP3 H259476 6.032 2.937 0.376 2.0168 0.4477 -1.6147 49805TIP3 OH259477 6.040 9.955 18.816 -0.1241 -0.0228 0.0686 49805TIP3 H159478 6.020 10.046 18.792 1.7969 1.0770 2.2017 49805TIP3 H259479 6.117 9.933 18.763 0.0825 0.0247 0.3428 49806TIP3 OH259480 9.767 9.433 19.074 0.0426 0.7865 0.5994 49806TIP3 H159481 9.777 9.433 18.979 0.2730 0.1217 0.6196 49806TIP3 H259482 9.738 9.521 19.095 1.4190 1.3974 0.0627 49807TIP3 OH259483 0.975 0.520 0.620 0.6634 -0.5553 -0.0815 49807TIP3 H159484 0.885 0.493 0.602 -0.3552 1.8171 1.1079 49807TIP3 H259485 1.010 0.452 0.677 -0.6226 -1.1013 0.0774 49808TIP3 OH259486 3.538 8.753 20.558 -0.2786 0.1205 0.8193 49808TIP3 H159487 3.561 8.840 20.591 1.8409 -0.2048 0.3686 49808TIP3 H259488 3.445 8.760 20.535 0.0178 2.5148 0.0303 49809TIP3 OH259489 9.060 5.730 20.010 -0.7763 -0.1377 0.1009 49809TIP3 H159490 9.107 5.795 20.062 -2.1178 -0.0170 1.2226 49809TIP3 H259491 9.113 5.719 19.932 0.1468 1.3395 0.4777 49810TIP3 OH259492 0.666 4.596 1.820 0.0819 0.6185 0.4847 49810TIP3 H159493 0.622 4.516 1.848 -2.8360 1.9155 -0.0422 49810TIP3 H259494 0.721 4.621 1.894 -0.6771 -0.6739 1.5186 49811TIP3 OH259495 9.952 4.848 1.342 0.2116 0.1646 0.1781 49811TIP3 H159496 10.037 4.850 1.299 -0.1127 -0.0392 -0.4813 49811TIP3 H259497 9.948 4.930 1.392 0.1840 0.8868 -0.9787 49812TIP3 OH259498 7.908 10.747 21.521 -0.2703 0.3183 0.3030 49812TIP3 H159499 7.904 10.676 21.457 -0.7448 1.0667 -0.5342 49812TIP3 H259500 7.816 10.774 21.531 -0.1035 0.7510 0.6772 49813TIP3 OH259501 4.924 11.107 20.396 0.7408 -0.0312 -0.6260 49813TIP3 H159502 5.017 11.132 20.394 0.9001 0.0359 2.6502 49813TIP3 H259503 4.877 11.189 20.407 0.4306 -0.2245 -0.5180 49814TIP3 OH259504 4.517 8.659 19.577 -0.2837 0.3830 0.1488 49814TIP3 H159505 4.551 8.718 19.645 0.3918 1.2275 -0.8830 49814TIP3 H259506 4.596 8.622 19.536 -0.6891 -1.7290 1.1501 49815TIP3 OH259507 1.530 4.697 1.386 -0.2549 0.4007 0.4012 49815TIP3 H159508 1.493 4.608 1.384 0.9110 -0.1046 0.1120 49815TIP3 H259509 1.455 4.755 1.376 -1.2235 -0.4940 2.1431 49816TIP3 OH259510 6.759 8.208 2.959 0.3188 0.5166 -0.1937 49816TIP3 H159511 6.854 8.212 2.958 0.3915 -0.8871 -1.2594 49816TIP3 H259512 6.731 8.299 2.943 1.4739 0.8266 -0.5448 49817TIP3 OH259513 7.154 9.783 1.760 0.5154 -0.2090 -0.2314 49817TIP3 H159514 7.130 9.873 1.737 0.6306 -0.1683 -0.1959 49817TIP3 H259515 7.094 9.729 1.708 1.1585 -0.1329 -1.0681 49818TIP3 OH259516 2.988 10.336 22.109 -0.5016 -0.3129 0.0189 49818TIP3 H159517 2.930 10.280 22.161 -1.5920 0.5584 -0.2223 49818TIP3 H259518 3.039 10.384 22.175 -0.8380 -0.2778 0.2582 49819TIP3 OH259519 1.397 0.967 21.815 -0.3706 -0.2622 0.4510 49819TIP3 H159520 1.443 1.049 21.800 0.2852 -0.9852 -1.9646 49819TIP3 H259521 1.309 0.993 21.842 -0.4552 1.2614 -1.1385 49820TIP3 OH259522 2.958 8.657 1.281 0.2991 0.1505 -0.1662 49820TIP3 H159523 2.902 8.619 1.213 -1.6425 -1.2319 2.0816 49820TIP3 H259524 2.931 8.748 1.285 -0.9516 -0.2120 0.0440 49821TIP3 OH259525 6.530 9.398 1.170 -0.1314 -0.7373 -0.5426 49821TIP3 H159526 6.474 9.343 1.115 -0.4287 -2.7319 1.6463 49821TIP3 H259527 6.469 9.452 1.220 0.1479 1.4622 -2.3834 49822TIP3 OH259528 7.086 10.744 20.119 0.1534 -0.2557 -0.6926 49822TIP3 H159529 7.109 10.708 20.205 2.2518 -0.0404 -1.1264 49822TIP3 H259530 7.108 10.837 20.124 0.3292 -0.2446 -1.4666 49823TIP3 OH259531 4.005 1.705 2.376 -0.1784 0.2904 -0.5413 49823TIP3 H159532 3.991 1.611 2.387 1.3349 0.0453 -0.4294 49823TIP3 H259533 3.976 1.743 2.459 0.7562 -0.2853 0.0718 49824TIP3 OH259534 0.339 11.289 22.119 -0.0717 -0.6551 0.0950 49824TIP3 H159535 0.403 11.320 22.056 0.3378 -0.5813 0.5441 49824TIP3 H259536 0.274 11.242 22.067 0.6943 -1.3042 -0.2806 49825TIP3 OH259537 9.734 1.876 1.603 -0.2605 0.5591 0.5126 49825TIP3 H159538 9.709 1.809 1.540 -0.0742 0.1457 0.8732 49825TIP3 H259539 9.659 1.936 1.606 -0.4723 0.3079 0.2659 49826TIP3 OH259540 10.263 4.965 21.443 0.3281 -0.1773 0.7357 49826TIP3 H159541 10.219 4.900 21.389 0.5383 1.4279 -1.4924 49826TIP3 H259542 10.202 5.039 21.447 1.4932 0.8501 0.2334 49827TIP3 OH259543 7.018 0.740 1.236 -0.1783 0.2591 0.5544 49827TIP3 H159544 6.927 0.708 1.235 -0.3701 0.6743 -1.7652 49827TIP3 H259545 7.031 0.772 1.325 -2.8839 1.7426 0.5419 49828TIP3 OH259546 4.206 4.043 19.998 1.1287 -0.5496 -0.6242 49828TIP3 H159547 4.123 4.052 20.045 1.9799 -1.4414 1.1815 49828TIP3 H259548 4.184 3.994 19.919 -0.3070 0.6773 -1.0215 49829TIP3 OH259549 8.926 9.800 1.601 0.2406 -0.4279 0.1484 49829TIP3 H159550 8.996 9.829 1.543 -1.2272 1.3403 -0.8516 49829TIP3 H259551 8.854 9.779 1.541 -1.1731 1.0129 1.2644 49830TIP3 OH259552 8.950 1.051 19.797 0.3536 0.3946 -0.1365 49830TIP3 H159553 8.994 0.975 19.759 -1.1101 -0.9505 0.7569 49830TIP3 H259554 8.901 1.089 19.724 0.4600 0.0092 -0.4108 49831TIP3 OH259555 8.257 0.687 20.976 0.6387 -0.4196 0.9444 49831TIP3 H159556 8.316 0.629 21.024 0.9183 -0.6999 0.2866 49831TIP3 H259557 8.195 0.628 20.933 -1.4503 -0.0352 3.2693 49832TIP3 OH259558 8.429 9.490 0.686 -0.7571 0.1778 0.3454 49832TIP3 H159559 8.401 9.475 0.595 0.5438 0.0047 -0.0378 49832TIP3 H259560 8.370 9.436 0.738 -0.1018 -1.4822 -0.5701 49833TIP3 OH259561 8.316 10.599 2.218 -0.2807 -0.4136 0.4597 49833TIP3 H159562 8.245 10.608 2.282 -0.9563 1.6919 -0.4822 49833TIP3 H259563 8.379 10.541 2.261 -0.7807 0.7306 2.9735 49834TIP3 OH259564 4.734 1.433 19.268 0.3370 0.4069 -0.2078 49834TIP3 H159565 4.671 1.379 19.221 1.2146 -0.8871 0.0424 49834TIP3 H259566 4.796 1.462 19.201 1.4824 -1.2843 0.0761 49835TIP3 OH259567 10.459 10.215 21.573 -0.2751 -0.0671 -0.1075 49835TIP3 H159568 10.438 10.134 21.526 3.1009 -0.9938 -0.2566 49835TIP3 H259569 10.483 10.187 21.661 -1.4134 1.0955 0.6191 49836TIP3 OH259570 10.814 2.109 1.258 0.2635 -0.7041 0.1955 49836TIP3 H159571 10.868 2.161 1.199 -0.8035 -0.8494 -0.9510 49836TIP3 H259572 10.860 2.025 1.266 0.0807 -0.9286 -0.9845 49837TIP3 OH259573 7.723 11.412 2.964 0.2687 -0.8996 -0.3422 49837TIP3 H159574 7.651 11.397 2.903 1.2210 0.5959 -1.9497 49837TIP3 H259575 7.790 11.456 2.911 1.0492 0.7479 1.8518 49838TIP3 OH259576 5.606 7.331 1.609 -0.4158 0.3503 -0.6772 49838TIP3 H159577 5.698 7.304 1.606 0.0016 1.7338 -1.0650 49838TIP3 H259578 5.562 7.263 1.660 1.2973 0.9786 1.7962 49839TIP3 OH259579 8.724 5.572 3.432 -0.0205 -0.3060 -0.0976 49839TIP3 H159580 8.790 5.520 3.386 0.2351 0.8915 -1.1284 49839TIP3 H259581 8.774 5.634 3.484 -0.3223 0.5828 -0.8528 49840TIP3 OH259582 2.060 2.521 0.734 -0.1922 -0.1233 0.0948 49840TIP3 H159583 2.047 2.507 0.641 -0.3696 -0.7054 0.2040 49840TIP3 H259584 1.979 2.491 0.775 -0.4348 0.8719 0.3815 49841TIP3 OH259585 1.662 8.872 22.518 -0.1879 0.5582 0.4217 49841TIP3 H159586 1.618 8.939 22.466 -0.8132 0.9801 1.4595 49841TIP3 H259587 1.645 8.791 22.471 -0.7015 0.9266 -0.0470 49842TIP3 OH259588 1.825 9.828 18.930 0.4800 0.2450 -0.3203 49842TIP3 H159589 1.900 9.882 18.905 0.1186 0.7984 -0.2129 49842TIP3 H259590 1.795 9.788 18.849 0.2832 0.8010 -0.5246 49843TIP3 OH259591 5.894 5.782 22.016 -0.1942 0.5421 0.6036 49843TIP3 H159592 5.977 5.752 21.978 -1.0313 -1.0463 -0.0972 49843TIP3 H259593 5.832 5.777 21.943 -0.9658 1.4210 1.1914 49844TIP3 OH259594 2.719 7.015 0.535 -0.5955 -0.2055 0.2611 49844TIP3 H159595 2.645 6.955 0.539 -2.5752 2.1021 0.7252 49844TIP3 H259596 2.695 7.078 0.467 1.3598 0.1256 -0.1871 49845TIP3 OH259597 9.771 2.167 19.805 0.4566 -0.4648 0.1616 49845TIP3 H159598 9.677 2.164 19.821 0.3240 -0.1651 -0.5102 49845TIP3 H259599 9.811 2.159 19.892 -0.1989 0.5534 0.5670 49846TIP3 OH259600 9.529 8.315 20.166 0.4746 0.0850 -0.1512 49846TIP3 H159601 9.525 8.381 20.235 0.0661 -1.3164 1.2317 49846TIP3 H259602 9.616 8.326 20.127 0.7740 0.8252 0.6839 49847TIP3 OH259603 10.808 6.503 20.009 0.2304 0.4254 0.2494 49847TIP3 H159604 10.887 6.542 19.972 0.6222 -1.8482 -1.6014 49847TIP3 H259605 10.744 6.507 19.937 -0.3057 -0.5622 0.6462 49848TIP3 OH259606 4.526 1.706 20.362 0.2332 0.2136 0.0789 49848TIP3 H159607 4.491 1.633 20.310 2.7301 -1.6201 0.7793 49848TIP3 H259608 4.597 1.742 20.309 1.3304 -0.2178 1.2101 49849TIP3 OH259609 11.516 10.807 3.025 0.5738 -0.6305 0.1824 49849TIP3 H159610 11.571 10.743 3.071 -0.5789 -0.7780 1.4642 49849TIP3 H259611 11.520 10.781 2.933 1.6556 -1.3615 0.4173 49850TIP3 OH259612 8.739 1.261 2.133 -0.0011 -0.3072 -0.3203 49850TIP3 H159613 8.709 1.249 2.224 -0.7384 0.6100 -0.4260 49850TIP3 H259614 8.807 1.195 2.122 1.0136 0.4015 1.3208 49851TIP3 OH259615 4.883 2.192 3.235 -0.7332 -0.2888 0.7027 49851TIP3 H159616 4.847 2.126 3.176 -1.5015 1.7826 -1.3380 49851TIP3 H259617 4.818 2.200 3.304 -1.3958 -0.5866 0.1286 49852TIP3 OH259618 3.901 1.534 21.337 -0.0476 0.2453 -0.3038 49852TIP3 H159619 3.977 1.590 21.350 -0.3559 1.1261 -2.0290 49852TIP3 H259620 3.915 1.494 21.251 -1.0882 -0.2997 -0.2379 49853TIP3 OH259621 5.077 2.206 20.190 -0.4722 0.1709 0.0595 49853TIP3 H159622 5.164 2.240 20.170 -0.0971 0.4336 1.9978 49853TIP3 H259623 5.053 2.155 20.113 2.3084 -1.7313 0.3271 49854TIP3 OH259624 5.009 10.456 19.852 0.5805 -0.8942 0.2352 49854TIP3 H159625 5.035 10.364 19.853 -0.8034 -1.3084 -0.1503 49854TIP3 H259626 4.990 10.477 19.944 -1.5712 -1.7626 0.0417 49855TIP3 OH259627 2.982 7.997 19.286 0.4403 -0.5137 0.0578 49855TIP3 H159628 3.031 7.924 19.325 0.5205 -1.7801 -2.2412 49855TIP3 H259629 3.030 8.018 19.206 -0.7363 0.7296 -0.3581 49856TIP3 OH259630 10.427 0.920 2.429 -0.1082 -0.4983 0.2517 49856TIP3 H159631 10.434 0.825 2.419 -0.2045 -0.5734 0.8489 49856TIP3 H259632 10.499 0.943 2.489 0.0035 -0.1759 -0.0033 49857TIP3 OH259633 0.690 4.624 2.825 0.2676 -0.7072 -0.1279 49857TIP3 H159634 0.710 4.579 2.743 1.6346 0.3061 -0.3898 49857TIP3 H259635 0.773 4.626 2.872 0.3434 1.6731 -0.2244 49858TIP3 OH259636 0.098 4.160 0.815 -0.2063 0.0285 -0.2774 49858TIP3 H159637 0.009 4.124 0.813 -0.6863 1.0867 0.7589 49858TIP3 H259638 0.152 4.086 0.842 -0.8791 -0.4485 -0.1918 49859TIP3 OH259639 7.408 3.953 21.462 0.6653 0.2148 0.7692 49859TIP3 H159640 7.344 3.883 21.475 0.5656 0.2109 0.3052 49859TIP3 H259641 7.448 3.966 21.548 0.9956 -0.7117 0.7652 49860TIP3 OH259642 11.038 1.325 2.145 0.7037 -0.2294 -0.3340 49860TIP3 H159643 10.989 1.340 2.226 3.0870 0.2037 1.1354 49860TIP3 H259644 10.988 1.370 2.078 -0.5752 0.6895 1.1629 49861TIP3 OH259645 8.243 11.516 18.591 -0.1793 0.5953 0.1493 49861TIP3 H159646 8.324 11.519 18.641 0.7674 -0.0723 -1.2683 49861TIP3 H259647 8.186 11.457 18.641 0.7666 -0.1247 0.4165 49862TIP3 OH259648 10.920 1.375 21.930 -0.3680 -0.4360 -0.3564 49862TIP3 H159649 10.968 1.362 22.011 -1.4225 -0.6277 0.2525 49862TIP3 H259650 10.934 1.295 21.880 0.3369 -0.2901 -0.3996 49863TIP3 OH259651 6.151 11.382 2.488 -0.6437 0.5353 0.0449 49863TIP3 H159652 6.147 11.477 2.475 -1.3525 0.7520 1.5204 49863TIP3 H259653 6.133 11.345 2.402 2.8810 1.6699 -1.3523 49864TIP3 OH259654 2.269 11.067 21.434 0.1504 -0.9272 -0.4358 49864TIP3 H159655 2.238 11.060 21.344 0.0176 0.4311 -0.5135 49864TIP3 H259656 2.313 10.983 21.451 0.7972 -0.9402 -1.9895 49865TIP3 OH259657 8.851 3.478 3.443 0.3292 -0.4404 0.2809 49865TIP3 H159658 8.909 3.513 3.511 0.3739 0.5168 -0.2411 49865TIP3 H259659 8.862 3.383 3.450 2.0705 -0.2887 0.0977 49866TIP3 OH259660 4.842 7.865 2.509 0.5331 0.1409 -0.0613 49866TIP3 H159661 4.921 7.871 2.455 -0.2069 -4.0748 -1.9779 49866TIP3 H259662 4.770 7.870 2.446 -0.4614 -1.8292 0.8357 49867TIP3 OH259663 0.370 8.645 0.449 0.2693 -0.5713 0.0140 49867TIP3 H159664 0.442 8.657 0.510 0.2395 0.2002 -0.0946 49867TIP3 H259665 0.373 8.722 0.393 -0.4586 -0.6739 -0.1751 49868TIP3 OH259666 2.748 5.124 3.264 0.1419 0.3508 -0.2054 49868TIP3 H159667 2.662 5.114 3.223 0.6272 0.5624 -1.3294 49868TIP3 H259668 2.734 5.185 3.337 -1.2238 -1.9021 1.5383 49869TIP3 OH259669 0.810 10.030 20.663 -0.1208 -0.0057 -0.5871 49869TIP3 H159670 0.762 9.956 20.700 0.4264 -0.4267 -0.6998 49869TIP3 H259671 0.879 10.048 20.726 1.0695 -0.9898 -1.5420 49870TIP3 OH259672 5.088 3.694 21.620 0.3321 0.7944 0.5362 49870TIP3 H159673 5.086 3.700 21.524 -2.4366 0.1896 0.4670 49870TIP3 H259674 5.027 3.761 21.650 0.7855 0.6413 1.8764 49871TIP3 OH259675 8.165 9.299 21.190 -0.6772 -0.3073 -0.0774 49871TIP3 H159676 8.073 9.281 21.170 -0.8204 -1.4488 1.3771 49871TIP3 H259677 8.214 9.242 21.131 -0.9316 -0.3944 -0.2046 49872TIP3 OH259678 1.792 1.114 2.331 0.0490 0.4683 0.3923 49872TIP3 H159679 1.754 1.037 2.374 0.6034 -0.3169 -0.4931 49872TIP3 H259680 1.788 1.183 2.398 -0.1729 -0.4043 1.3082 49873TIP3 OH259681 4.536 9.110 2.375 0.0657 -0.0611 -0.0826 49873TIP3 H159682 4.517 9.042 2.439 1.0020 0.4110 0.7299 49873TIP3 H259683 4.538 9.064 2.291 1.2785 -1.1672 0.5151 49874TIP3 OH259684 3.942 1.090 0.326 -0.0272 -0.1977 -0.3413 49874TIP3 H159685 3.857 1.070 0.286 -0.0081 -2.1272 0.4718 49874TIP3 H259686 3.952 1.024 0.395 2.6208 -0.7263 -1.1331 49875TIP3 OH259687 1.010 4.963 18.373 -0.1508 -0.1043 0.6030 49875TIP3 H159688 1.078 4.920 18.321 1.3933 -0.0066 2.4586 49875TIP3 H259689 0.980 4.895 18.434 -0.2699 0.4458 1.1623 49876TIP3 OH259690 4.695 7.666 20.277 -0.4279 -0.2937 0.5293 49876TIP3 H159691 4.751 7.629 20.209 -0.2180 0.0579 0.5051 49876TIP3 H259692 4.705 7.761 20.267 -3.0935 -0.1057 -1.2063 49877TIP3 OH259693 3.456 3.403 3.179 0.0937 0.4453 0.0916 49877TIP3 H159694 3.468 3.405 3.274 -0.3028 -2.2065 0.2854 49877TIP3 H259695 3.502 3.323 3.151 -0.5386 0.6935 -1.8222 49878TIP3 OH259696 8.505 4.765 0.202 0.1989 -0.5593 0.1425 49878TIP3 H159697 8.425 4.763 0.254 0.4327 0.2351 0.5383 49878TIP3 H259698 8.548 4.681 0.220 0.6245 -0.0218 1.7922 49879TIP3 OH259699 5.125 3.434 2.436 -0.1362 0.5226 -0.0462 49879TIP3 H159700 5.033 3.426 2.460 -0.5091 -0.5207 -1.6397 49879TIP3 H259701 5.173 3.404 2.513 -1.1813 -0.1567 0.3533 49880TIP3 OH259702 1.079 4.774 0.317 0.1716 -0.2508 0.0765 49880TIP3 H159703 1.116 4.732 0.394 0.6134 0.7251 0.4127 49880TIP3 H259704 0.988 4.790 0.340 0.6074 1.2121 0.9364 49881TIP3 OH259705 1.381 9.752 2.936 -0.3771 0.2157 -0.2869 49881TIP3 H159706 1.409 9.662 2.916 -0.3661 -0.3571 1.9680 49881TIP3 H259707 1.381 9.797 2.852 -0.0432 -1.8094 -1.4319 49882TIP3 OH259708 7.755 0.580 19.902 -0.6396 0.4800 -0.2429 49882TIP3 H159709 7.768 0.664 19.945 -2.1557 1.8058 -2.2289 49882TIP3 H259710 7.835 0.567 19.851 -0.7804 1.1751 -0.6502 49883TIP3 OH259711 4.186 4.286 2.445 0.0810 0.2544 -0.8018 49883TIP3 H159712 4.128 4.329 2.508 -0.6578 0.6416 -1.7163 49883TIP3 H259713 4.274 4.318 2.468 -0.1271 0.1618 0.1939 49884TIP3 OH259714 6.200 3.561 2.497 -0.5505 0.2369 0.0193 49884TIP3 H159715 6.112 3.524 2.486 -0.1810 -0.9095 0.7012 49884TIP3 H259716 6.205 3.581 2.591 0.3243 -0.8294 0.2110 49885TIP3 OH259717 8.732 0.163 2.691 -0.5494 -0.2581 0.4881 49885TIP3 H159718 8.744 0.119 2.607 -1.2006 0.6755 -0.1214 49885TIP3 H259719 8.793 0.119 2.751 -0.8030 -1.6029 -0.2126 49886TIP3 OH259720 6.918 10.459 21.660 0.1782 -0.3054 0.1897 49886TIP3 H159721 6.865 10.493 21.733 1.6479 1.0017 0.6962 49886TIP3 H259722 6.943 10.370 21.688 -1.6225 -0.9336 -0.0347 49887TIP3 OH259723 2.624 3.421 2.285 0.2941 -0.2386 0.1255 49887TIP3 H159724 2.673 3.382 2.213 0.6592 -1.0884 0.8178 49887TIP3 H259725 2.684 3.419 2.359 -0.5391 -0.6618 0.8111 49888TIP3 OH259726 10.068 7.307 18.306 -0.1340 -0.3915 0.2357 49888TIP3 H159727 10.140 7.245 18.290 1.0916 0.8928 0.5091 49888TIP3 H259728 10.017 7.267 18.377 -1.2025 -2.5099 -1.6032 49889TIP3 OH259729 10.656 8.491 1.793 -0.3250 -0.3559 -0.1625 49889TIP3 H159730 10.635 8.584 1.789 0.5486 0.0572 2.5871 49889TIP3 H259731 10.580 8.447 1.754 -0.8893 1.4696 -1.2191 49890TIP3 OH259732 0.605 7.115 19.388 0.1052 0.1316 -0.2717 49890TIP3 H159733 0.670 7.087 19.452 -0.6037 1.2393 0.9891 49890TIP3 H259734 0.655 7.164 19.322 0.6144 0.5437 0.4151 49891TIP3 OH259735 9.260 10.379 0.972 0.1937 -0.4110 -0.4670 49891TIP3 H159736 9.237 10.466 0.939 1.3398 -0.2185 -0.8052 49891TIP3 H259737 9.346 10.391 1.013 0.6817 -1.5134 -1.1230 49892TIP3 OH259738 8.200 0.568 22.078 0.0459 -0.4293 0.3295 49892TIP3 H159739 8.296 0.570 22.078 0.0412 0.6414 1.2736 49892TIP3 H259740 8.178 0.482 22.043 1.3732 -1.0702 0.9957 49893TIP3 OH259741 11.415 5.057 3.314 -0.0871 -0.7476 0.2961 49893TIP3 H159742 11.352 5.121 3.281 -0.3564 -1.2267 -0.1422 49893TIP3 H259743 11.426 5.079 3.406 -0.5674 -0.3915 0.2730 49894TIP3 OH259744 3.781 6.591 2.939 0.0934 0.0169 0.0565 49894TIP3 H159745 3.776 6.508 2.988 -0.0593 -0.1551 -0.2478 49894TIP3 H259746 3.744 6.656 2.999 -1.2561 -0.4010 -0.2996 49895TIP3 OH259747 0.656 6.988 2.048 -0.3584 0.0431 -0.0482 49895TIP3 H159748 0.724 6.973 2.114 -0.0017 -2.6623 -0.9292 49895TIP3 H259749 0.677 6.928 1.977 -3.5969 -0.8401 -0.4240 49896TIP3 OH259750 0.354 8.376 0.352 -0.2131 -0.0717 -0.3370 49896TIP3 H159751 0.441 8.390 0.315 -0.0702 -0.8564 -0.3175 49896TIP3 H259752 0.334 8.458 0.398 1.3713 -0.5602 1.3608 49897TIP3 OH259753 3.345 8.731 12.728 -0.4523 0.1206 0.2683 49897TIP3 H159754 3.263 8.754 12.685 0.5848 0.0272 -1.8352 49897TIP3 H259755 3.347 8.635 12.726 0.0812 0.1434 -0.4226 49898TIP3 OH259756 7.299 11.078 18.959 -0.9931 -0.4917 0.2860 49898TIP3 H159757 7.214 11.106 18.992 -1.1165 -1.2999 0.6854 49898TIP3 H259758 7.327 11.148 18.900 -1.0361 0.7091 1.6418 49899TIP3 OH259759 9.882 8.262 19.783 -0.2142 -0.2803 0.1903 49899TIP3 H159760 9.931 8.295 19.859 0.5749 1.3086 -0.9528 49899TIP3 H259761 9.830 8.190 19.818 -0.3145 0.7593 2.3674 49900TIP3 OH259762 10.090 7.854 20.343 -0.0293 0.0939 0.3305 49900TIP3 H159763 10.038 7.785 20.301 -0.3269 -0.2342 1.2124 49900TIP3 H259764 10.180 7.836 20.316 -0.3706 0.8595 -1.4879 49901TIP3 OH259765 3.640 9.357 3.963 0.5944 -0.1807 -0.1732 49901TIP3 H159766 3.583 9.387 4.034 1.4140 0.2586 0.3189 49901TIP3 H259767 3.599 9.277 3.931 0.0898 -0.2613 0.6490 49902TIP3 OH259768 1.092 2.270 18.888 -0.0983 -0.6498 -0.7187 49902TIP3 H159769 1.150 2.203 18.925 1.2353 2.3796 3.4518 49902TIP3 H259770 1.149 2.323 18.833 0.8429 1.0928 1.7332 49903TIP3 OH259771 1.516 6.447 11.063 -0.1410 -0.0135 0.7114 49903TIP3 H159772 1.521 6.450 10.967 -1.9044 -1.3138 0.5169 49903TIP3 H259773 1.599 6.482 11.093 0.1970 1.0328 -1.2889 49904TIP3 OH259774 10.465 10.052 2.211 -0.0355 0.2166 0.1976 49904TIP3 H159775 10.504 10.095 2.135 -1.3100 -0.8002 -1.0831 49904TIP3 H259776 10.539 10.040 2.272 1.4022 -0.4447 -1.5729 49905TIP3 OH259777 9.167 10.879 22.381 -0.0916 0.3792 0.3154 49905TIP3 H159778 9.165 10.899 22.475 -1.2151 0.3982 0.2914 49905TIP3 H259779 9.123 10.953 22.340 0.4714 0.4084 -0.2476 49906TIP3 OH259780 10.921 0.849 0.764 0.1782 0.0589 -0.0567 49906TIP3 H159781 10.973 0.929 0.769 1.4677 -0.7644 0.4243 49906TIP3 H259782 10.986 0.780 0.749 -0.9075 -0.8910 -0.5096 49907TIP3 OH259783 8.565 1.452 1.353 0.4510 -0.3015 0.2309 49907TIP3 H159784 8.494 1.516 1.350 -1.0683 -1.9252 -1.3425 49907TIP3 H259785 8.559 1.413 1.441 0.1567 0.3652 0.5111 49908TIP3 OH259786 9.057 10.493 1.477 0.3240 0.2771 0.4424 49908TIP3 H159787 9.150 10.500 1.498 0.2792 -0.1339 0.7759 49908TIP3 H259788 9.049 10.412 1.427 0.5198 1.4878 -1.6957 49909TIP3 OH259789 9.409 0.027 0.613 0.0887 -0.4808 0.3246 49909TIP3 H159790 9.488 0.056 0.659 0.8280 -1.9743 0.0384 49909TIP3 H259791 9.397 0.092 0.544 0.9634 -0.1376 0.4787 49910TIP3 OH259792 10.583 11.546 22.403 -0.0436 -0.4104 0.4609 49910TIP3 H159793 10.639 11.610 22.447 0.5940 -2.2824 2.5079 49910TIP3 H259794 10.639 11.469 22.391 -0.9524 -0.8477 -1.4598 49911TIP3 OH259795 9.681 11.088 18.693 0.3423 -0.7611 -0.1159 49911TIP3 H159796 9.763 11.039 18.693 0.0318 -1.2937 -0.4484 49911TIP3 H259797 9.615 11.024 18.666 0.0847 0.1120 -1.6358 49912TIP3 OH259798 8.125 5.245 22.309 -0.0352 0.0192 0.1385 49912TIP3 H159799 8.047 5.282 22.268 0.8329 2.2326 0.3470 49912TIP3 H259800 8.092 5.173 22.363 -1.9269 0.8771 0.1959 49913TIP3 OH259801 6.911 3.390 14.103 -0.1602 0.5557 0.8897 49913TIP3 H159802 6.909 3.310 14.155 -3.0467 1.9493 3.2375 49913TIP3 H259803 6.998 3.426 14.118 0.6776 -1.3545 0.9719 49914TIP3 OH259804 7.100 1.169 19.111 0.6635 0.4809 -0.3863 49914TIP3 H159805 7.042 1.240 19.138 -0.7344 0.2509 -2.5250 49914TIP3 H259806 7.176 1.213 19.073 1.6445 0.7797 1.7677 49915TIP3 OH259807 1.567 2.525 21.915 0.2000 0.0531 -0.9754 49915TIP3 H159808 1.517 2.603 21.891 1.1240 0.7989 -0.5281 49915TIP3 H259809 1.501 2.456 21.921 -1.0111 1.2523 0.7280 49916TIP3 OH259810 8.205 7.627 0.171 -0.3547 -0.0179 -0.1435 49916TIP3 H159811 8.185 7.654 0.082 -1.8860 1.7169 0.6529 49916TIP3 H259812 8.297 7.600 0.168 1.2481 4.6196 -1.3460 49917TIP3 OH259813 6.231 1.026 20.115 -0.7055 -0.3675 0.1156 49917TIP3 H159814 6.251 1.096 20.054 -2.2186 0.3354 0.3681 49917TIP3 H259815 6.184 0.961 20.063 -0.9282 -0.3266 0.2622 49918TIP3 OH259816 9.414 10.432 20.363 -0.1427 -0.4605 0.5423 49918TIP3 H159817 9.322 10.423 20.341 -0.2379 0.3801 0.5496 49918TIP3 H259818 9.427 10.527 20.373 1.5387 -0.1561 -2.9661 49919TIP3 OH259819 7.841 11.427 22.242 -0.0494 0.5233 -0.1163 49919TIP3 H159820 7.753 11.445 22.212 -0.3497 2.7088 1.7586 49919TIP3 H259821 7.875 11.512 22.270 2.8119 -0.1719 -1.0833 49920TIP3 OH259822 9.325 11.031 20.322 0.2921 0.0777 -0.0554 49920TIP3 H159823 9.386 11.068 20.259 1.8342 -0.1639 1.2153 49920TIP3 H259824 9.347 10.937 20.323 -1.3422 -0.3462 -0.8631 49921TIP3 OH259825 7.918 5.560 20.586 -0.3123 0.5473 0.0124 49921TIP3 H159826 7.826 5.535 20.597 -0.1466 -1.2781 -2.0411 49921TIP3 H259827 7.957 5.486 20.538 2.4538 0.8701 1.5858 49922TIP3 OH259828 4.623 4.768 1.248 -0.2954 -0.3042 0.2983 49922TIP3 H159829 4.532 4.770 1.279 -0.4975 1.5642 -0.3236 49922TIP3 H259830 4.619 4.712 1.170 -0.2601 -2.8402 1.9710 49923TIP3 OH259831 8.008 6.759 1.633 -0.2852 0.5191 -0.2541 49923TIP3 H159832 7.992 6.693 1.566 -0.5560 0.1471 0.1727 49923TIP3 H259833 8.088 6.804 1.605 0.2093 -0.3519 -0.2607 49924TIP3 OH259834 0.662 7.295 20.171 -0.2092 0.2385 0.6412 49924TIP3 H159835 0.572 7.294 20.203 0.4439 0.7023 2.6080 49924TIP3 H259836 0.654 7.274 20.078 -2.4832 1.8048 0.3845 49925TIP3 OH259837 6.151 4.335 3.036 0.1149 0.0484 -0.0253 49925TIP3 H159838 6.137 4.426 3.063 1.4321 1.2765 -3.1127 49925TIP3 H259839 6.074 4.289 3.070 -0.5482 2.2303 1.7163 49926TIP3 OH259840 3.827 2.561 1.744 0.4540 -0.6935 -0.2763 49926TIP3 H159841 3.857 2.491 1.801 0.1750 -1.5845 -1.1928 49926TIP3 H259842 3.747 2.527 1.704 -0.0881 0.4377 -0.1867 49927TIP3 OH259843 0.500 5.814 20.943 0.0290 0.0701 -0.3027 49927TIP3 H159844 0.486 5.834 21.036 -0.5313 -0.3925 -0.2749 49927TIP3 H259845 0.461 5.888 20.897 -1.1217 -0.4350 -0.1867 49928TIP3 OH259846 0.653 4.307 20.041 0.1323 -0.5017 0.4673 49928TIP3 H159847 0.594 4.245 19.999 1.6906 -0.7269 -1.5170 49928TIP3 H259848 0.610 4.392 20.031 -0.1018 -0.7243 -0.5099 49929TIP3 OH259849 0.882 10.489 22.187 -0.1210 0.1880 -0.2228 49929TIP3 H159850 0.800 10.440 22.185 -0.0347 0.0638 -1.3390 49929TIP3 H259851 0.892 10.516 22.278 -0.9972 -0.4719 0.0781 49930TIP3 OH259852 1.497 3.361 22.541 0.1682 0.5520 0.1703 49930TIP3 H159853 1.479 3.373 22.448 0.4953 -3.6433 -0.6562 49930TIP3 H259854 1.581 3.405 22.555 0.4398 0.7048 -1.6924 49931TIP3 OH259855 2.148 8.781 21.518 -0.1386 0.8481 -0.4715 49931TIP3 H159856 2.181 8.859 21.473 0.5635 0.7935 -0.0697 49931TIP3 H259857 2.190 8.784 21.604 -0.4987 0.2892 -0.2722 49932TIP3 OH259858 7.438 1.657 1.063 -0.2208 0.3352 -0.5632 49932TIP3 H159859 7.387 1.602 1.122 0.5664 -1.1918 -1.2439 49932TIP3 H259860 7.421 1.746 1.092 1.0334 -0.3771 2.7216 49933TIP3 OH259861 11.310 1.633 2.096 -0.0631 -0.0683 0.6179 49933TIP3 H159862 11.333 1.719 2.061 1.0318 -0.8333 -0.6353 49933TIP3 H259863 11.351 1.629 2.182 1.3330 0.0381 -0.0241 49934TIP3 OH259864 11.511 9.416 22.169 0.5485 -0.4869 -0.2650 49934TIP3 H159865 11.586 9.474 22.174 0.5604 -0.5946 1.1758 49934TIP3 H259866 11.540 9.335 22.211 -0.4664 -0.4136 0.6129 49935TIP3 OH259867 4.041 7.541 0.450 -0.0079 0.0334 0.1543 49935TIP3 H159868 4.028 7.553 0.356 0.6740 0.2899 0.0903 49935TIP3 H259869 4.035 7.629 0.487 1.2610 0.1361 0.1493 49936TIP3 OH259870 10.945 0.973 19.248 -0.2932 -0.1349 -0.1497 49936TIP3 H159871 10.972 0.896 19.198 0.8377 -0.8516 1.4732 49936TIP3 H259872 10.990 0.963 19.332 -1.0537 1.7138 0.5114 49937TIP3 OH259873 8.286 3.856 19.636 0.0095 0.0609 -0.2481 49937TIP3 H159874 8.220 3.788 19.620 0.0409 0.6036 -3.3526 49937TIP3 H259875 8.249 3.935 19.595 1.0069 1.3221 1.2017 49938TIP3 OH259876 7.306 1.054 3.217 0.4537 0.2467 0.1122 49938TIP3 H159877 7.291 0.996 3.142 1.5937 -0.1165 0.1396 49938TIP3 H259878 7.224 1.051 3.266 0.2855 -0.8870 -0.1996 49939TIP3 OH259879 5.290 8.667 20.203 0.3080 -0.1245 0.0153 49939TIP3 H159880 5.220 8.618 20.159 -0.2714 -0.2212 1.0105 49939TIP3 H259881 5.309 8.740 20.144 -1.5668 0.6651 0.3247 49940TIP3 OH259882 0.787 1.042 21.679 -0.1862 -0.1772 -0.8091 49940TIP3 H159883 0.758 0.957 21.646 -0.0262 -0.3179 -0.5931 49940TIP3 H259884 0.882 1.033 21.687 -0.2995 -0.4309 0.4843 49941TIP3 OH259885 2.528 5.528 20.260 0.6936 0.6586 -0.0919 49941TIP3 H159886 2.481 5.454 20.299 -1.5437 1.6498 -0.7772 49941TIP3 H259887 2.555 5.582 20.334 -1.0209 1.0767 0.2572 49942TIP3 OH259888 9.971 9.349 0.168 -0.4072 -0.1544 0.1886 49942TIP3 H159889 10.065 9.367 0.160 -0.6439 0.3735 -1.9562 49942TIP3 H259890 9.966 9.277 0.232 1.4501 -0.2199 0.3195 49943TIP3 OH259891 0.586 7.598 19.738 -0.5258 0.9122 0.2738 49943TIP3 H159892 0.671 7.627 19.771 0.1152 -0.6840 0.0988 49943TIP3 H259893 0.541 7.563 19.816 0.0161 -0.5911 -0.0567 49944TIP3 OH259894 7.111 6.633 3.018 -0.0843 -0.7168 0.1787 49944TIP3 H159895 7.019 6.611 3.031 -0.4218 0.0929 -0.7296 49944TIP3 H259896 7.150 6.624 3.105 -1.0766 -0.8217 0.6274 49945TIP3 OH259897 5.211 2.639 2.054 0.5969 -0.0375 0.0900 49945TIP3 H159898 5.180 2.629 1.964 1.9116 0.7312 -0.4758 49945TIP3 H259899 5.280 2.705 2.049 -0.5620 1.4143 1.9584 49946TIP3 OH259900 1.242 3.545 19.399 0.1531 -0.1688 -0.0528 49946TIP3 H159901 1.213 3.474 19.341 1.8655 -0.4217 -0.6622 49946TIP3 H259902 1.161 3.582 19.434 -0.8002 -2.7173 0.6543 49947TIP3 OH259903 11.104 4.248 20.988 -0.2270 -0.3932 0.0172 49947TIP3 H159904 11.170 4.254 21.057 -0.1809 -2.6907 0.2678 49947TIP3 H259905 11.020 4.253 21.034 -0.2050 0.1554 -0.0072 49948TIP3 OH259906 10.287 10.706 0.267 -0.0758 0.1913 -0.6254 49948TIP3 H159907 10.262 10.689 0.176 0.3552 2.2752 -1.1731 49948TIP3 H259908 10.374 10.667 0.275 -1.1521 -2.3682 -0.2555 49949TIP3 OH259909 6.296 8.175 3.786 0.0758 -0.2456 -0.2667 49949TIP3 H159910 6.246 8.252 3.811 1.7125 0.6030 0.5141 49949TIP3 H259911 6.385 8.207 3.770 0.2116 -1.5150 -2.6355 49950TIP3 OH259912 7.941 9.913 21.384 -0.5647 0.2554 0.0789 49950TIP3 H159913 8.006 9.844 21.370 -1.2596 -0.1374 -1.3838 49950TIP3 H259914 7.972 9.986 21.330 -0.3370 0.7701 0.8851 49951TIP3 OH259915 2.670 7.476 1.279 -0.1357 -0.4177 -0.6827 49951TIP3 H159916 2.616 7.520 1.213 0.0745 -1.1067 -1.3304 49951TIP3 H259917 2.637 7.386 1.282 -0.4657 -0.2720 0.5221 49952TIP3 OH259918 9.322 8.963 3.494 0.5100 -0.1495 0.0827 49952TIP3 H159919 9.340 8.903 3.566 -0.6831 -0.7941 -0.1297 49952TIP3 H259920 9.257 9.024 3.528 1.2561 0.6654 0.0994 49953TIP3 OH259921 6.504 7.953 21.865 -0.2142 0.3990 0.9348 49953TIP3 H159922 6.428 7.899 21.841 0.7077 -0.5711 0.0598 49953TIP3 H259923 6.470 8.016 21.929 -1.8105 0.1887 0.3357 49954TIP3 OH259924 9.625 2.866 2.816 0.5370 -0.5476 0.0067 49954TIP3 H159925 9.696 2.831 2.762 0.3040 -1.0259 0.0020 49954TIP3 H259926 9.558 2.894 2.753 -0.4349 -2.5892 0.0419 49955TIP3 OH259927 6.017 6.949 0.667 0.6613 0.4234 0.0288 49955TIP3 H159928 5.961 7.021 0.694 0.2279 -0.3072 1.1754 49955TIP3 H259929 5.999 6.938 0.574 1.8463 2.7214 -0.5320 49956TIP3 OH259930 5.154 10.435 0.895 0.3464 0.0849 -0.4955 49956TIP3 H159931 5.216 10.440 0.968 -0.0553 0.6345 -0.1852 49956TIP3 H259932 5.209 10.434 0.817 0.7488 0.5016 -0.2222 49957TIP3 OH259933 8.789 5.459 3.986 -0.5331 -0.2929 0.3303 49957TIP3 H159934 8.743 5.445 3.904 0.2201 0.5596 -0.2605 49957TIP3 H259935 8.766 5.548 4.012 -0.8056 -0.5779 1.0654 49958TIP3 OH259936 5.692 3.268 19.553 0.0576 0.3484 -0.0289 49958TIP3 H159937 5.748 3.233 19.484 -0.6384 -0.6524 -0.1148 49958TIP3 H259938 5.612 3.215 19.548 -0.6576 1.3423 0.4777 49959TIP3 OH259939 2.540 2.739 0.080 0.5695 -0.3419 -0.0687 49959TIP3 H159940 2.507 2.650 0.091 1.1065 -0.5079 0.3063 49959TIP3 H259941 2.465 2.795 0.097 0.2352 -0.7224 -0.2710 49960TIP3 OH259942 6.722 8.185 1.626 -0.1367 -0.0911 0.0839 49960TIP3 H159943 6.638 8.144 1.607 -0.1512 -0.4851 0.9788 49960TIP3 H259944 6.721 8.202 1.720 -0.7586 3.3567 -0.3932 49961TIP3 OH259945 4.489 10.340 21.927 -0.5470 0.2655 0.0976 49961TIP3 H159946 4.402 10.353 21.964 -0.4702 -0.8811 0.7326 49961TIP3 H259947 4.547 10.391 21.983 -0.9105 1.8869 -0.9561 49962TIP3 OH259948 2.757 8.518 0.227 0.3980 -0.2780 -0.0047 49962TIP3 H159949 2.697 8.462 0.179 0.3968 0.9915 -1.5522 49962TIP3 H259950 2.806 8.458 0.284 -0.7453 -1.6047 -0.3812 49963TIP3 OH259951 1.550 9.272 22.107 0.2385 -0.5416 -0.2332 49963TIP3 H159952 1.474 9.306 22.155 0.8601 -0.8050 0.9761 49963TIP3 H259953 1.581 9.346 22.054 -0.5327 -0.2798 -0.3298 49964TIP3 OH259954 1.149 10.663 22.202 0.1910 0.6559 0.1596 49964TIP3 H159955 1.199 10.672 22.120 0.5724 1.8968 0.4990 49964TIP3 H259956 1.066 10.707 22.184 -0.8062 -1.3137 -0.3676 49965TIP3 OH259957 3.952 0.117 2.674 -0.5875 0.4757 0.3613 49965TIP3 H159958 3.896 0.067 2.615 -0.7386 -0.7500 1.4774 49965TIP3 H259959 4.041 0.097 2.645 -0.6740 0.9576 -0.2650 49966TIP3 OH259960 8.991 10.329 18.783 0.4983 0.1034 0.0497 49966TIP3 H159961 9.004 10.301 18.874 0.4133 -0.7445 -0.1988 49966TIP3 H259962 8.997 10.249 18.731 -2.8964 -0.0057 -0.3891 49967TIP3 OH259963 10.521 8.247 22.056 0.2851 -0.2454 0.4642 49967TIP3 H159964 10.508 8.155 22.078 -1.1190 -0.2421 -0.2121 49967TIP3 H259965 10.590 8.247 21.990 -0.8876 -1.0090 -0.8111 49968TIP3 OH259966 10.580 6.811 2.189 0.0633 -0.2323 -0.1155 49968TIP3 H159967 10.501 6.849 2.150 -0.0699 0.1649 0.5322 49968TIP3 H259968 10.592 6.860 2.270 1.8246 0.7602 -0.9176 49969TIP3 OH259969 5.286 7.225 22.154 0.2874 -0.1603 0.5089 49969TIP3 H159970 5.373 7.261 22.139 0.1695 0.4081 1.1312 49969TIP3 H259971 5.253 7.204 22.067 1.3022 -1.0093 0.3125 49970TIP3 OH259972 5.748 7.692 2.770 0.2629 -0.6081 -0.1622 49970TIP3 H159973 5.810 7.664 2.703 2.0281 1.6696 0.4159 49970TIP3 H259974 5.721 7.611 2.813 1.9384 -1.7681 -1.1869 49971TIP3 OH259975 8.399 5.838 2.871 -0.0374 0.2508 -0.1541 49971TIP3 H159976 8.346 5.770 2.828 -1.8724 1.1301 0.6118 49971TIP3 H259977 8.377 5.919 2.825 -0.3796 0.8524 1.0181 49972TIP3 OH259978 0.577 0.830 21.215 0.8612 0.6840 -0.3381 49972TIP3 H159979 0.550 0.796 21.130 -1.3237 1.6545 -0.0909 49972TIP3 H259980 0.643 0.896 21.194 -0.0963 1.3467 -1.3494 49973TIP3 OH259981 2.797 7.673 1.592 -0.3198 -0.0673 -0.0719 49973TIP3 H159982 2.790 7.592 1.642 -3.5964 0.9840 1.4424 49973TIP3 H259983 2.830 7.738 1.654 -2.3426 0.7572 0.2231 49974TIP3 OH259984 7.476 9.749 0.331 -0.1882 -0.1388 0.6890 49974TIP3 H159985 7.393 9.718 0.296 -0.0650 0.3325 -0.0600 49974TIP3 H259986 7.455 9.834 0.370 0.1874 0.6586 -0.7837 49975TIP3 OH259987 0.746 8.563 19.349 -0.7351 0.1767 -0.3334 49975TIP3 H159988 0.840 8.569 19.367 -0.1694 -1.6125 -2.3058 49975TIP3 H259989 0.727 8.642 19.297 0.0352 -0.1832 -1.1911 49976TIP3 OH259990 7.664 3.840 20.893 -0.0994 -0.0239 0.4796 49976TIP3 H159991 7.600 3.912 20.886 0.1321 0.1185 -0.2877 49976TIP3 H259992 7.631 3.785 20.964 -0.7983 0.3298 0.4358 49977TIP3 OH259993 7.950 6.683 3.457 -0.4958 0.4830 0.0808 49977TIP3 H159994 7.972 6.705 3.367 0.7775 0.7422 0.4327 49977TIP3 H259995 8.004 6.743 3.510 -0.8855 0.0305 1.0119 49978TIP3 OH259996 8.122 10.652 2.403 0.6105 0.3311 0.1936 49978TIP3 H159997 8.032 10.683 2.412 0.5728 0.2967 -0.0475 49978TIP3 H259998 8.143 10.613 2.488 0.6191 0.9086 0.4602 49979TIP3 OH259999 8.078 0.469 20.444 0.4232 -0.2674 0.1947 49979TIP3 H160000 8.089 0.471 20.539 0.3614 -0.1900 0.2011 49979TIP3 H260001 7.989 0.500 20.429 1.0029 1.4155 0.0110 49980TIP3 OH260002 0.906 9.817 1.700 0.2365 -0.1464 0.4747 49980TIP3 H160003 0.987 9.815 1.649 -0.6594 0.8665 -1.0620 49980TIP3 H260004 0.893 9.726 1.728 0.7651 -0.7490 -1.1138 49981TIP3 OH260005 9.014 5.944 1.394 0.0524 0.6988 0.2207 49981TIP3 H160006 8.934 5.994 1.378 -1.7553 -1.1348 2.7177 49981TIP3 H260007 8.992 5.886 1.467 3.0153 -1.4168 -0.3674 49982TIP3 OH260008 8.052 9.424 20.476 -0.6169 0.7103 0.4735 49982TIP3 H160009 7.979 9.439 20.415 0.4375 0.3018 -0.9347 49982TIP3 H260010 8.033 9.339 20.515 -0.5301 0.2419 -0.4696 49983TIP3 OH260011 5.391 9.697 19.431 -0.0028 0.9750 -0.1467 49983TIP3 H160012 5.479 9.700 19.394 0.6357 -0.4135 1.1781 49983TIP3 H260013 5.367 9.605 19.427 -1.6514 1.3986 -0.9761 49984TIP3 OH260014 4.248 8.611 3.041 -0.1287 -0.6717 0.1243 49984TIP3 H160015 4.330 8.637 3.083 1.0016 -0.0931 -2.2762 49984TIP3 H260016 4.267 8.528 2.998 -0.9805 -0.8133 -0.0076 49985TIP3 OH260017 10.671 11.407 2.906 0.0876 -0.3038 -0.2003 49985TIP3 H160018 10.595 11.430 2.959 0.6613 0.1860 0.4385 49985TIP3 H260019 10.734 11.372 2.970 1.6920 2.4517 -0.1299 49986TIP3 OH260020 5.819 2.053 0.665 -0.8766 -0.5238 -0.6636 49986TIP3 H160021 5.911 2.059 0.692 0.0098 -0.5730 -3.3122 49986TIP3 H260022 5.787 1.973 0.706 -0.0970 0.0725 1.1874 49987TIP3 OH260023 11.429 5.665 22.417 0.1868 0.2632 0.3919 49987TIP3 H160024 11.501 5.613 22.382 0.7079 1.2337 0.0145 49987TIP3 H260025 11.458 5.756 22.411 -0.6339 0.5986 1.2383 49988TIP3 OH260026 5.543 1.131 3.409 -0.2594 0.2520 -0.3996 49988TIP3 H160027 5.471 1.138 3.473 0.9474 -0.0738 1.0512 49988TIP3 H260028 5.620 1.115 3.463 1.1116 1.7212 -1.8256 49989TIP3 OH260029 5.928 8.799 20.595 -0.4641 -0.0038 -0.6015 49989TIP3 H160030 5.986 8.871 20.620 -0.6025 -0.3647 0.8361 49989TIP3 H260031 5.963 8.768 20.512 2.1820 -1.0105 0.7880 49990TIP3 OH260032 3.895 1.151 1.485 0.2443 -0.2802 -0.0508 49990TIP3 H160033 3.954 1.200 1.428 -0.3712 -1.6419 -1.9514 49990TIP3 H260034 3.938 1.066 1.498 -0.7922 -0.9183 -0.6225 49991TIP3 OH260035 11.275 6.849 3.246 -0.9378 -0.2817 -0.4085 49991TIP3 H160036 11.218 6.832 3.172 -1.3150 -1.4606 0.1246 49991TIP3 H260037 11.329 6.771 3.254 0.7999 0.7951 -0.8990 49992TIP3 OH260038 6.286 3.551 19.449 0.3036 0.1599 -0.2019 49992TIP3 H160039 6.375 3.527 19.476 0.4858 -0.7695 -1.5461 49992TIP3 H260040 6.258 3.614 19.515 1.8237 0.1997 0.4598 49993TIP3 OH260041 2.561 3.493 1.943 0.4037 0.1460 0.2421 49993TIP3 H160042 2.524 3.533 2.022 2.0163 1.3290 0.4479 49993TIP3 H260043 2.596 3.567 1.893 -0.3440 -0.6130 -1.4665 49994TIP3 OH260044 0.687 2.267 2.463 -0.3466 -0.1366 -0.2518 49994TIP3 H160045 0.651 2.216 2.536 -1.7539 1.6123 0.3546 49994TIP3 H260046 0.723 2.345 2.503 0.1666 0.1914 -1.3068 49995TIP3 OH260047 5.546 3.660 20.765 0.2422 0.0646 -0.3488 49995TIP3 H160048 5.523 3.715 20.840 3.8645 0.0517 0.9571 49995TIP3 H260049 5.493 3.581 20.775 -1.0286 1.0389 0.8497 49996TIP3 OH260050 10.660 8.492 0.963 -0.5353 0.0328 -0.3818 49996TIP3 H160051 10.578 8.524 1.002 -1.4871 -0.1573 -2.1155 49996TIP3 H260052 10.729 8.539 1.010 -1.6801 0.8353 0.5500 49997TIP3 OH260053 0.797 7.781 18.562 -0.4193 0.0978 -0.0843 49997TIP3 H160054 0.798 7.762 18.468 -0.8039 0.1886 -0.1082 49997TIP3 H260055 0.738 7.716 18.599 -0.1781 -0.0121 0.1139 49998TIP3 OH260056 2.024 4.207 1.955 -0.1964 -0.2455 0.3220 49998TIP3 H160057 2.110 4.174 1.982 -0.6024 -0.5728 1.2671 49998TIP3 H260058 2.016 4.181 1.864 0.6094 -0.4270 0.2912 49999TIP3 OH260059 9.078 2.917 2.798 -0.3637 -0.0156 0.2001 49999TIP3 H160060 8.985 2.915 2.818 -0.4930 -1.2057 -0.3882 49999TIP3 H260061 9.107 2.826 2.812 0.2665 -0.1279 -1.5160 50000TIP3 OH260062 0.701 0.810 21.496 -0.0058 0.5144 0.0349 50000TIP3 H160063 0.660 0.731 21.532 0.5798 0.0765 -0.2392 50000TIP3 H260064 0.648 0.831 21.419 1.1881 -0.9704 -1.2370 50001TIP3 OH260065 7.193 2.664 19.827 -0.4424 0.1406 0.5678 50001TIP3 H160066 7.208 2.648 19.734 -1.9162 1.5452 0.0431 50001TIP3 H260067 7.186 2.577 19.865 1.4489 -0.4873 -0.3604 50002TIP3 OH260068 3.441 2.844 2.665 -0.4525 -0.5851 0.1107 50002TIP3 H160069 3.383 2.918 2.684 0.7762 0.5516 -0.4830 50002TIP3 H260070 3.428 2.785 2.740 0.4424 1.4154 1.9490 50003TIP3 OH260071 7.407 1.376 18.705 -0.0051 0.0500 0.0113 50003TIP3 H160072 7.410 1.360 18.610 1.9169 -0.6811 0.1604 50003TIP3 H260073 7.494 1.352 18.736 -0.3433 1.0724 1.8584 50004TIP3 OH260074 2.623 8.811 1.233 -0.6476 0.1347 -0.1125 50004TIP3 H160075 2.710 8.787 1.200 -0.7986 -1.2379 0.4196 50004TIP3 H260076 2.596 8.884 1.178 0.8031 0.5282 -0.3511 50005TIP3 OH260077 2.859 10.169 0.351 0.0939 0.2160 0.0765 50005TIP3 H160078 2.949 10.137 0.350 0.2958 0.5081 2.5057 50005TIP3 H260079 2.857 10.233 0.422 -2.0835 0.0692 0.2173 50006TIP3 OH260080 7.003 2.435 19.888 -0.7734 -0.3632 0.1365 50006TIP3 H160081 6.965 2.441 19.801 0.8792 1.1518 -0.5368 50006TIP3 H260082 7.059 2.357 19.885 -2.1156 -1.3740 0.4682 50007TIP3 OH260083 1.226 8.730 19.719 -0.5086 -0.6390 -0.0799 50007TIP3 H160084 1.314 8.756 19.747 0.7015 -1.8623 -2.4609 50007TIP3 H260085 1.211 8.646 19.763 1.0222 -2.1320 -2.2041 50008TIP3 OH260086 11.143 9.204 0.407 0.1363 0.2080 -0.2597 50008TIP3 H160087 11.218 9.229 0.354 0.4674 0.0198 0.1147 50008TIP3 H260088 11.143 9.267 0.479 2.1590 -1.9363 1.7997 50009TIP3 OH260089 4.544 9.949 22.105 0.8551 -0.3024 -0.6263 50009TIP3 H160090 4.496 9.935 22.187 -1.5805 1.1971 -1.6706 50009TIP3 H260091 4.502 9.890 22.043 0.6007 0.7628 -1.4862 50010TIP3 OH260092 8.881 11.361 18.531 0.1970 0.0038 0.8232 50010TIP3 H160093 8.827 11.285 18.549 2.1460 -1.6461 0.0490 50010TIP3 H260094 8.858 11.387 18.442 -0.0259 -0.0493 0.8659 50011TIP3 OH260095 11.422 1.829 1.929 -0.4204 -0.2027 -0.0364 50011TIP3 H160096 11.391 1.912 1.964 1.4079 -0.4319 2.3972 50011TIP3 H260097 11.515 1.827 1.949 -0.1469 -2.2955 -1.1711 50012TIP3 OH260098 10.098 8.177 22.396 0.1547 0.2424 0.0832 50012TIP3 H160099 10.036 8.189 22.469 0.2646 0.4494 0.1439 50012TIP3 H260100 10.089 8.257 22.344 0.1061 0.1121 -0.1081 50013TIP3 OH260101 7.444 6.437 2.098 -0.0972 0.4773 0.5393 50013TIP3 H160102 7.464 6.433 2.191 -0.5287 0.0668 0.6201 50013TIP3 H260103 7.460 6.528 2.074 -0.8528 0.8081 1.2240 50014TIP3 OH260104 9.055 9.595 2.713 -0.3740 0.2197 0.3002 50014TIP3 H160105 9.053 9.533 2.786 1.5412 -0.4611 -0.1760 50014TIP3 H260106 9.010 9.550 2.642 0.7076 -0.5144 0.0616 50015TIP3 OH260107 0.889 8.107 20.590 0.4346 0.1657 0.2471 50015TIP3 H160108 0.922 8.114 20.501 -0.4215 -1.5324 -0.2508 50015TIP3 H260109 0.947 8.162 20.642 0.3824 1.9467 -1.4816 50016TIP3 OH260110 9.131 7.709 22.223 -0.0119 0.1679 -0.4174 50016TIP3 H160111 9.071 7.691 22.295 -0.2061 -2.1761 -1.0992 50016TIP3 H260112 9.218 7.686 22.257 -0.2791 -2.6016 -1.3410 50017TIP3 OH260113 7.458 6.908 20.028 0.2497 -0.1092 -0.1605 50017TIP3 H160114 7.385 6.938 20.083 -0.1002 -1.3310 0.0875 50017TIP3 H260115 7.536 6.947 20.068 -0.2956 1.8331 -0.8638 50018TIP3 OH260116 5.795 11.106 1.210 0.1941 -0.0722 0.4681 50018TIP3 H160117 5.756 11.151 1.286 -3.3896 -1.4164 -0.3513 50018TIP3 H260118 5.812 11.017 1.240 1.0762 0.0380 0.3214 50019TIP3 OH260119 0.378 0.979 1.602 0.0182 -0.0580 -0.1967 50019TIP3 H160120 0.333 0.896 1.584 2.7444 -1.8278 0.4683 50019TIP3 H260121 0.364 0.994 1.695 -0.8734 0.5148 -0.4148 50020TIP3 OH260122 2.803 6.842 1.467 0.1649 0.1423 -0.0744 50020TIP3 H160123 2.734 6.777 1.483 -1.3002 1.8738 0.9546 50020TIP3 H260124 2.806 6.850 1.372 1.1488 -2.1814 -0.2990 50021TIP3 OH260125 4.050 6.248 18.738 0.7531 -0.4180 0.1023 50021TIP3 H160126 3.954 6.257 18.732 0.8121 -0.2299 -0.8081 50021TIP3 H260127 4.083 6.315 18.678 1.4204 -1.2313 -0.4619 50022TIP3 OH260128 6.046 0.090 21.839 -0.1825 -0.7880 -0.1642 50022TIP3 H160129 5.986 0.081 21.913 2.0198 -0.5691 1.7374 50022TIP3 H260130 6.097 0.168 21.859 1.2583 -1.3998 -1.3242 50023TIP3 OH260131 0.028 1.670 3.020 0.0100 -0.0011 -0.0742 50023TIP3 H160132 0.031 1.765 3.020 2.1128 0.0043 1.4322 50023TIP3 H260133 0.054 1.645 2.931 -0.1033 0.8279 -0.3483 50024TIP3 OH260134 7.544 6.680 2.046 0.0638 0.0534 -0.1529 50024TIP3 H160135 7.529 6.773 2.025 -3.0314 0.3928 2.7392 50024TIP3 H260136 7.628 6.679 2.092 0.7084 1.2126 -1.2577 50025TIP3 OH260137 9.617 1.019 20.052 0.4754 -0.2305 0.6360 50025TIP3 H160138 9.611 1.114 20.050 -1.3622 -0.1818 3.1874 50025TIP3 H260139 9.590 0.991 19.964 -0.2976 1.5592 0.2626 50026TIP3 OH260140 3.362 9.835 1.289 0.2396 0.0277 0.0200 50026TIP3 H160141 3.270 9.847 1.314 0.2436 -0.6286 0.3762 50026TIP3 H260142 3.358 9.807 1.197 -0.0551 -2.0224 0.6191 50027TIP3 OH260143 1.148 2.098 20.232 -0.5307 -0.4282 -0.2558 50027TIP3 H160144 1.117 2.037 20.298 1.1406 -2.1194 -0.9380 50027TIP3 H260145 1.211 2.154 20.278 -0.2241 -0.8586 -0.1450 50028TIP3 OH260146 11.232 0.347 19.867 -0.4062 0.0801 0.0213 50028TIP3 H160147 11.268 0.334 19.779 0.7921 -2.4014 0.7933 50028TIP3 H260148 11.137 0.338 19.855 -0.4718 1.8950 -1.2898 50029TIP3 OH260149 4.885 2.677 21.067 -0.2447 -0.5409 0.6594 50029TIP3 H160150 4.833 2.599 21.089 -2.1323 0.7512 1.0772 50029TIP3 H260151 4.869 2.737 21.140 0.6323 0.4919 0.0254 50030TIP3 OH260152 5.314 2.601 0.317 -0.0265 0.2494 0.4643 50030TIP3 H160153 5.273 2.684 0.292 -0.7578 -0.0348 0.7009 50030TIP3 H260154 5.366 2.622 0.394 -0.9791 0.3000 1.1067 50031TIP3 OH260155 1.908 7.375 2.191 -0.7526 0.1118 -0.0357 50031TIP3 H160156 1.900 7.467 2.215 1.3441 -0.1278 1.8601 50031TIP3 H260157 1.817 7.345 2.182 -1.5691 1.7141 2.0078 50032TIP3 OH260158 0.285 0.162 20.765 0.5517 0.1484 0.2202 50032TIP3 H160159 0.280 0.132 20.675 -0.6896 -0.3011 0.4096 50032TIP3 H260160 0.377 0.185 20.779 0.3637 2.6445 -1.9144 50033TIP3 OH260161 11.569 11.248 19.737 0.1075 0.1109 0.1461 50033TIP3 H160162 11.495 11.242 19.798 -1.2259 -0.0340 -1.3996 50033TIP3 H260163 11.578 11.341 19.718 -0.1945 0.0697 -0.2289 50034TIP3 OH260164 1.109 0.577 0.384 -0.0468 0.1083 0.2996 50034TIP3 H160165 1.058 0.534 0.453 0.6526 0.7087 1.2186 50034TIP3 H260166 1.118 0.667 0.413 -0.1272 0.4957 -0.8208 50035TIP3 OH260167 8.695 1.524 22.449 0.2143 0.4678 0.3525 50035TIP3 H160168 8.719 1.433 22.463 -1.1936 -0.0564 -0.4750 50035TIP3 H260169 8.778 1.571 22.453 0.9872 -0.8630 0.5999 50036TIP3 OH260170 9.332 9.347 20.047 0.0193 0.0656 0.2332 50036TIP3 H160171 9.322 9.292 20.125 -1.0197 -0.0181 0.0574 50036TIP3 H260172 9.242 9.360 20.015 0.4774 -0.9229 -1.6434 50037TIP3 OH260173 4.212 4.024 2.405 -0.0623 0.4468 -0.1890 50037TIP3 H160174 4.206 4.044 2.312 1.4385 1.6422 -0.0632 50037TIP3 H260175 4.220 4.109 2.448 4.0883 -0.1072 0.5731 50038TIP3 OH260176 11.206 8.261 21.781 0.3590 0.3580 -0.1545 50038TIP3 H160177 11.134 8.278 21.720 0.6781 -0.7967 -0.8924 50038TIP3 H260178 11.203 8.167 21.795 0.3526 0.5871 1.5817 50039TIP3 OH260179 5.511 0.902 1.693 0.3834 0.2764 0.5090 50039TIP3 H160180 5.486 0.834 1.756 0.1920 1.1276 1.3664 50039TIP3 H260181 5.500 0.860 1.608 0.6653 -0.9016 1.0366 50040TIP3 OH260182 3.112 0.196 21.002 -0.1356 -0.0885 -0.2400 50040TIP3 H160183 3.115 0.101 21.014 -1.1666 -0.4467 -2.3711 50040TIP3 H260184 3.048 0.226 21.067 1.0017 -0.6567 1.2070 50041TIP3 OH260185 2.955 10.649 22.183 0.6223 -0.5411 -0.4309 50041TIP3 H160186 3.021 10.650 22.253 0.8172 -0.2702 -0.6191 50041TIP3 H260187 2.880 10.605 22.223 0.9466 -0.9372 -0.2441 50042TIP3 OH260188 7.291 1.300 3.456 0.3566 0.0299 -0.2930 50042TIP3 H160189 7.360 1.363 3.435 0.1771 -0.3001 -2.0368 50042TIP3 H260190 7.337 1.225 3.493 0.9438 -0.1128 -1.2695 50043TIP3 OH260191 3.345 4.781 20.198 -0.6079 -0.4701 -0.0771 50043TIP3 H160192 3.416 4.718 20.202 -0.5098 -0.4335 -1.0251 50043TIP3 H260193 3.265 4.729 20.208 -0.4646 -0.5136 0.9586 50044TIP3 OH260194 3.552 7.877 0.638 0.0466 0.0452 -0.1572 50044TIP3 H160195 3.491 7.863 0.565 0.0837 0.5114 -0.2851 50044TIP3 H260196 3.618 7.937 0.603 0.4136 -0.2187 0.0736 50045TIP3 OH260197 5.032 5.769 0.240 0.1846 0.2676 0.2302 50045TIP3 H160198 5.081 5.831 0.294 -0.3120 0.8317 0.0440 50045TIP3 H260199 5.090 5.747 0.168 -0.0581 1.4185 -0.3316 50046TIP3 OH260200 10.823 5.039 4.120 0.0302 0.1434 -0.4079 50046TIP3 H160201 10.780 4.988 4.188 -1.4946 1.7640 -0.0902 50046TIP3 H260202 10.914 5.047 4.149 -0.1315 -0.8446 0.4090 50047TIP3 OH260203 1.809 9.783 1.484 -0.5122 -0.6039 0.2379 50047TIP3 H160204 1.723 9.817 1.459 -1.0338 -0.7879 1.6770 50047TIP3 H260205 1.867 9.809 1.413 -1.2031 1.9344 0.4881 50048TIP3 OH260206 9.389 4.445 3.642 0.1472 -0.2032 -1.0619 50048TIP3 H160207 9.392 4.350 3.652 -1.4053 -0.1972 -0.3841 50048TIP3 H260208 9.328 4.460 3.570 0.5225 0.2802 -1.2835 50049TIP3 OH260209 10.035 6.748 22.335 0.8051 -0.1887 -0.4566 50049TIP3 H160210 10.100 6.728 22.267 0.1277 0.3637 -1.2662 50049TIP3 H260211 10.057 6.836 22.364 0.6464 -0.1533 -0.4476 50050TIP3 OH260212 3.637 5.888 2.469 -0.4848 -0.1872 0.2549 50050TIP3 H160213 3.609 5.866 2.380 0.6623 0.7619 -0.3584 50050TIP3 H260214 3.559 5.872 2.522 -1.9349 1.4269 -1.2514 50051TIP3 OH260215 5.372 8.100 20.666 0.7163 0.1832 0.3405 50051TIP3 H160216 5.323 8.045 20.606 0.0931 1.8792 -0.8036 50051TIP3 H260217 5.433 8.148 20.609 1.8588 0.0200 1.4007 50052TIP3 OH260218 4.181 5.688 20.882 0.0748 -0.0412 -0.1505 50052TIP3 H160219 4.237 5.762 20.905 1.0228 0.0739 -2.5470 50052TIP3 H260220 4.095 5.726 20.867 -0.3170 0.0177 1.9550 50053TIP3 OH260221 5.219 4.568 20.786 0.3018 -0.0245 -0.3915 50053TIP3 H160222 5.279 4.598 20.718 -1.8179 1.7448 -1.6136 50053TIP3 H260223 5.154 4.516 20.738 -0.3725 -0.0479 0.5383 50054TIP3 OH260224 4.676 10.745 2.669 0.1510 -0.3943 0.4534 50054TIP3 H160225 4.704 10.816 2.726 0.8501 -1.4832 1.5279 50054TIP3 H260226 4.757 10.717 2.625 -0.6302 1.5724 -2.5265 50055TIP3 OH260227 3.753 9.924 18.414 0.0640 -0.2741 -0.4127 50055TIP3 H160228 3.765 9.833 18.439 -0.1118 -0.4433 -0.9264 50055TIP3 H260229 3.672 9.925 18.362 0.7172 -0.0507 -1.4692 50056TIP3 OH260230 2.317 0.983 21.131 0.3107 -0.2634 0.5475 50056TIP3 H160231 2.238 0.981 21.185 0.9698 -2.9741 1.5956 50056TIP3 H260232 2.301 0.918 21.063 1.4373 -0.5115 0.5035 50057TIP3 OH260233 1.665 0.841 18.976 0.1991 -0.3636 -0.0139 50057TIP3 H160234 1.635 0.932 18.984 -2.2810 -0.9902 -1.2671 50057TIP3 H260235 1.681 0.830 18.882 0.2892 -1.2774 0.1020 50058TIP3 OH260236 10.389 5.012 19.751 0.2063 0.2742 0.3044 50058TIP3 H160237 10.465 4.954 19.753 -0.0511 -0.2600 -2.2685 50058TIP3 H260238 10.426 5.099 19.736 0.3494 -0.2679 -3.3528 50059TIP3 OH260239 9.005 0.881 20.167 0.0059 0.3628 0.0474 50059TIP3 H160240 9.085 0.934 20.165 0.4863 -0.3453 -2.3197 50059TIP3 H260241 8.942 0.931 20.115 0.0594 -0.7230 -1.0986 50060TIP3 OH260242 11.160 2.217 22.260 -0.3751 -0.5123 -0.3408 50060TIP3 H160243 11.133 2.308 22.276 -0.2595 -0.3984 -0.7977 50060TIP3 H260244 11.093 2.165 22.305 0.3894 -0.1974 1.2659 50061TIP3 OH260245 8.141 0.742 20.345 0.4895 0.0258 -0.1687 50061TIP3 H160246 8.104 0.654 20.349 0.4822 0.0779 2.2528 50061TIP3 H260247 8.224 0.735 20.393 0.5048 1.3239 0.0276 50062TIP3 OH260248 9.764 2.257 21.287 0.0723 0.2204 0.1164 50062TIP3 H160249 9.777 2.223 21.375 -0.7209 1.0901 0.5899 50062TIP3 H260250 9.851 2.256 21.247 0.1752 -1.7506 0.3073 50063TIP3 OH260251 11.243 7.794 21.643 0.2665 0.4270 0.3602 50063TIP3 H160252 11.149 7.810 21.633 -0.2357 -2.4966 -0.6010 50063TIP3 H260253 11.282 7.833 21.564 -0.8335 -2.3462 -1.7226 50064TIP3 OH260254 8.639 4.726 2.280 -1.0726 -0.1601 -0.4569 50064TIP3 H160255 8.630 4.818 2.255 -0.0397 -0.0365 -0.4049 50064TIP3 H260256 8.687 4.728 2.363 -1.4399 -0.7264 -0.2208 50065TIP3 OH260257 0.626 2.440 18.732 -0.8718 -0.7247 0.6093 50065TIP3 H160258 0.625 2.464 18.639 0.9234 0.0132 0.7365 50065TIP3 H260259 0.560 2.372 18.740 -0.1628 -1.7623 -1.4931 50066TIP3 OH260260 3.813 4.425 21.387 0.4193 0.8945 0.4648 50066TIP3 H160261 3.761 4.344 21.391 0.3798 0.9469 1.0636 50066TIP3 H260262 3.782 4.470 21.308 2.5674 -1.1074 -1.7066 50067TIP3 OH260263 0.294 4.143 2.865 -0.6948 0.2093 0.0345 50067TIP3 H160264 0.256 4.163 2.951 -0.9841 -1.2638 0.2835 50067TIP3 H260265 0.365 4.082 2.884 -2.2807 -2.0877 -0.8857 50068TIP3 OH260266 2.628 8.089 21.927 -0.0076 -0.5663 0.0433 50068TIP3 H160267 2.539 8.101 21.892 0.6657 -0.0478 -1.5923 50068TIP3 H260268 2.685 8.098 21.850 1.5223 -0.0714 1.1877 50069TIP3 OH260269 11.381 10.452 3.693 0.3266 -0.5281 -0.3685 50069TIP3 H160270 11.292 10.420 3.701 0.6081 -1.2067 0.1436 50069TIP3 H260271 11.374 10.548 3.700 -0.3940 -0.5527 -0.7342 50070TIP3 OH260272 2.833 5.588 22.119 0.3793 -0.2327 -0.1946 50070TIP3 H160273 2.863 5.593 22.029 -0.4278 -0.5173 -0.4922 50070TIP3 H260274 2.848 5.497 22.145 -0.3221 -0.4079 -0.3872 50071TIP3 OH260275 5.841 8.596 1.112 -0.3956 -0.4121 -0.1187 50071TIP3 H160276 5.768 8.553 1.158 -0.5603 -1.2902 -1.1620 50071TIP3 H260277 5.919 8.552 1.145 -0.3493 0.2264 0.6685 50072TIP3 OH260278 5.816 4.391 2.690 0.4042 -0.1178 0.0215 50072TIP3 H160279 5.834 4.395 2.596 0.1984 -1.8883 -0.1354 50072TIP3 H260280 5.902 4.399 2.730 0.5488 0.1923 -0.3389 50073TIP3 OH260281 7.786 6.687 20.174 0.1220 0.1255 -0.4594 50073TIP3 H160282 7.694 6.709 20.161 -0.0152 -0.1492 0.0193 50073TIP3 H260283 7.834 6.761 20.138 -0.3071 0.6348 0.0036 50074TIP3 OH260284 0.972 9.813 0.805 0.1305 -0.2742 0.1511 50074TIP3 H160285 0.960 9.794 0.898 2.1158 -3.8387 -0.1551 50074TIP3 H260286 1.064 9.796 0.788 -0.3462 -0.6661 -2.6441 50075TIP3 OH260287 2.993 7.042 0.628 0.4694 0.5776 0.0403 50075TIP3 H160288 2.910 6.996 0.615 -0.0287 1.1124 1.2128 50075TIP3 H260289 3.010 7.084 0.544 0.9709 -1.7493 -1.0965 50076TIP3 OH260290 1.095 7.699 0.425 -0.0980 0.1474 0.2602 50076TIP3 H160291 1.075 7.621 0.373 -0.3331 1.0374 -1.0253 50076TIP3 H260292 1.088 7.772 0.363 0.6149 1.1503 1.3162 50077TIP3 OH260293 0.778 6.022 20.975 0.0357 -0.1833 0.3393 50077TIP3 H160294 0.726 5.992 21.050 0.8464 -1.4432 0.4307 50077TIP3 H260295 0.716 6.027 20.903 -0.8844 1.6159 1.1920 50078TIP3 OH260296 5.649 9.972 2.331 0.5217 -0.3668 0.3320 50078TIP3 H160297 5.659 9.959 2.426 -0.0061 1.7652 0.7234 50078TIP3 H260298 5.587 9.904 2.304 0.6039 -0.9388 1.5143 50079TIP3 OH260299 2.586 1.769 18.451 0.5679 -0.1414 0.2722 50079TIP3 H160300 2.548 1.692 18.410 0.0742 0.7689 -1.0713 50079TIP3 H260301 2.537 1.843 18.414 0.3271 0.7831 2.2732 50080TIP3 OH260302 3.804 1.853 21.299 0.4520 -0.2510 -0.1945 50080TIP3 H160303 3.852 1.771 21.309 0.3858 -0.3938 -0.9720 50080TIP3 H260304 3.769 1.850 21.210 -0.2887 0.2292 0.0662 50081TIP3 OH260305 1.810 3.859 20.231 0.1202 -0.1021 -0.0791 50081TIP3 H160306 1.717 3.864 20.211 0.0339 -1.9806 -0.3355 50081TIP3 H260307 1.852 3.843 20.147 0.5823 -0.1805 0.1646 50082TIP3 OH260308 6.458 10.228 18.985 0.1019 -0.3738 0.2039 50082TIP3 H160309 6.373 10.245 19.025 0.3466 0.0550 0.5423 50082TIP3 H260310 6.515 10.297 19.018 0.3104 -0.0047 -0.8819 50083TIP3 OH260311 3.127 10.325 19.335 -0.1263 -0.2773 -0.3016 50083TIP3 H160312 3.045 10.366 19.362 -0.4881 -1.5037 0.5419 50083TIP3 H260313 3.159 10.281 19.414 0.6030 -1.0223 -0.9967 50084TIP3 OH260314 4.433 11.139 18.774 -0.0871 -0.2162 -0.2017 50084TIP3 H160315 4.488 11.096 18.708 0.9761 -1.0329 1.1414 50084TIP3 H260316 4.384 11.068 18.814 0.8631 -0.0877 1.2904 50085TIP3 OH260317 10.930 1.059 3.161 -0.6327 -0.3818 0.1018 50085TIP3 H160318 10.999 0.998 3.135 0.3759 0.7669 0.0261 50085TIP3 H260319 10.857 1.002 3.187 -0.3557 -1.6058 -1.6273 50086TIP3 OH260320 6.051 6.766 21.573 0.1842 0.4865 0.0013 50086TIP3 H160321 6.127 6.741 21.626 -0.8474 -0.2340 1.2129 50086TIP3 H260322 6.046 6.699 21.505 1.2672 1.1728 -0.7833 50087TIP3 OH260323 7.460 10.877 -0.008 -0.0801 -0.5885 -0.4654 50087TIP3 H160324 7.456 10.969 0.017 0.3985 -0.7640 0.2899 50087TIP3 H260325 7.381 10.838 0.029 0.6859 -0.8739 0.9392 50088TIP3 OH260326 2.075 0.623 0.099 0.4089 0.0419 0.1337 50088TIP3 H160327 2.100 0.558 0.164 1.4528 0.1329 -0.1601 50088TIP3 H260328 2.043 0.571 0.025 -1.1808 -0.0525 0.8429 50089TIP3 OH260329 7.331 2.201 1.368 0.4546 0.6028 -0.1182 50089TIP3 H160330 7.344 2.124 1.424 -0.1065 -0.4908 -1.4243 50089TIP3 H260331 7.418 2.224 1.338 0.5782 0.1196 -0.1485 50090TIP3 OH260332 9.635 9.555 20.489 -0.3937 -0.3703 0.2579 50090TIP3 H160333 9.652 9.629 20.431 -0.2115 -0.2014 0.5253 50090TIP3 H260334 9.708 9.555 20.551 0.0212 -1.2335 -0.2071 50091TIP3 OH260335 9.226 2.643 19.499 0.1461 -0.4589 0.3457 50091TIP3 H160336 9.176 2.707 19.549 -0.0139 -1.1190 1.0419 50091TIP3 H260337 9.282 2.696 19.442 -3.2928 0.4046 -2.6186 50092TIP3 OH260338 7.656 8.478 19.147 0.4455 -0.5496 -0.5751 50092TIP3 H160339 7.574 8.461 19.192 1.1168 -0.9881 0.5377 50092TIP3 H260340 7.656 8.572 19.129 -0.1257 -0.4816 -0.2244 50093TIP3 OH260341 4.255 3.657 1.870 -0.2625 0.2298 0.3854 50093TIP3 H160342 4.289 3.569 1.853 -0.0803 0.3246 0.2500 50093TIP3 H260343 4.161 3.645 1.881 -0.1947 -0.0324 0.7252 50094TIP3 OH260344 3.441 9.663 19.765 0.0955 0.2373 0.0474 50094TIP3 H160345 3.355 9.620 19.773 0.0341 0.5659 1.5395 50094TIP3 H260346 3.420 9.757 19.761 0.3728 0.3362 0.7054 50095TIP3 OH260347 5.302 3.911 2.324 -0.9218 -0.3540 -0.3806 50095TIP3 H160348 5.250 3.986 2.353 -0.3672 -0.4456 0.9022 50095TIP3 H260349 5.275 3.839 2.380 0.0988 -0.5709 -0.1392 50096TIP3 OH260350 1.156 8.215 1.809 -0.1896 0.7447 0.3674 50096TIP3 H160351 1.103 8.239 1.885 -1.6255 -1.9061 0.3284 50096TIP3 H260352 1.191 8.129 1.830 0.4041 0.4783 -1.4957 50097TIP3 OH260353 9.294 10.118 18.340 -0.7055 0.2732 -0.7939 50097TIP3 H160354 9.369 10.073 18.380 -1.4046 0.4483 0.7485 50097TIP3 H260355 9.272 10.064 18.264 0.1999 -0.4647 -0.5489 50098TIP3 OH260356 4.738 2.759 1.210 -0.5239 0.1832 -0.5689 50098TIP3 H160357 4.733 2.702 1.133 -1.2191 0.0471 -0.4283 50098TIP3 H260358 4.831 2.776 1.222 -0.3548 -0.4840 -0.9398 50099TIP3 OH260359 3.403 5.164 0.898 -0.8923 0.0987 -0.2174 50099TIP3 H160360 3.495 5.190 0.896 -0.6102 -0.9030 -1.0298 50099TIP3 H260361 3.387 5.125 0.812 -1.0985 -2.8898 1.0311 50100TIP3 OH260362 1.171 10.131 3.395 0.1170 -0.3635 -0.2005 50100TIP3 H160363 1.157 10.075 3.472 1.9420 -0.0393 0.4285 50100TIP3 H260364 1.175 10.070 3.322 1.3921 -1.0241 0.3881 50101TIP3 OH260365 0.696 6.211 13.720 -0.1102 -0.3250 -0.2412 50101TIP3 H160366 0.746 6.217 13.638 -1.5659 -2.3399 -1.3578 50101TIP3 H260367 0.763 6.200 13.788 1.0865 0.4555 -1.2469 50102TIP3 OH260368 7.236 9.245 21.082 0.4787 -0.0459 -0.0066 50102TIP3 H160369 7.197 9.158 21.092 -0.7377 0.5552 0.6780 50102TIP3 H260370 7.330 9.229 21.079 0.2411 -1.4571 -0.7567 50103TIP3 OH260371 7.597 11.240 20.070 0.2290 0.2921 0.1953 50103TIP3 H160372 7.609 11.335 20.069 0.9646 0.2121 1.0467 50103TIP3 H260373 7.642 11.210 19.992 -2.0542 0.8483 -1.4486 50104TIP3 OH260374 7.642 11.173 0.244 -0.0582 -0.5612 -0.2516 50104TIP3 H160375 7.686 11.088 0.243 1.0764 -0.0103 -0.8975 50104TIP3 H260376 7.701 11.229 0.295 -0.6233 -0.0874 -0.1171 50105TIP3 OH260377 4.009 5.636 0.933 -0.2121 0.1166 -0.0962 50105TIP3 H160378 4.052 5.713 0.896 -1.1886 0.6200 -0.1996 50105TIP3 H260379 3.998 5.577 0.859 0.9994 -0.3706 0.0744 50106TIP3 OH260380 2.744 5.875 9.243 0.4532 0.1939 0.0858 50106TIP3 H160381 2.834 5.851 9.268 0.2429 -0.4725 0.2248 50106TIP3 H260382 2.751 5.965 9.214 1.0540 0.3765 0.7494 50107TIP3 OH260383 7.015 8.652 0.407 -0.2762 -0.9007 0.0136 50107TIP3 H160384 6.943 8.715 0.396 -0.3246 -0.6045 1.7646 50107TIP3 H260385 7.021 8.608 0.322 -0.5400 1.1422 -1.1346 50108TIP3 OH260386 11.305 8.348 19.736 0.3579 -0.0041 0.1587 50108TIP3 H160387 11.291 8.255 19.754 0.6440 0.0129 0.4852 50108TIP3 H260388 11.391 8.367 19.772 0.4684 0.2990 -0.2556 50109TIP3 OH260389 2.179 6.311 1.491 0.1897 0.0297 -0.4357 50109TIP3 H160390 2.241 6.290 1.421 -1.2748 2.7281 -2.7715 50109TIP3 H260391 2.168 6.406 1.484 -2.1891 -0.0038 1.6283 50110TIP3 OH260392 9.094 2.074 20.348 0.0958 -0.4760 -0.1303 50110TIP3 H160393 9.114 2.109 20.435 0.5657 -0.1765 -0.3569 50110TIP3 H260394 9.152 1.999 20.338 -0.3708 -0.8696 0.0431 50111TIP3 OH260395 5.945 4.463 19.378 -0.1523 -0.3570 0.4724 50111TIP3 H160396 5.867 4.492 19.425 1.8738 1.0445 3.2608 50111TIP3 H260397 5.979 4.543 19.336 -0.4110 -1.0422 -1.0989 50112TIP3 OH260398 4.795 6.818 20.640 -0.6597 -0.0688 -0.1394 50112TIP3 H160399 4.791 6.727 20.671 -1.7275 0.4398 1.3646 50112TIP3 H260400 4.837 6.866 20.712 -2.3866 1.0199 0.2122 50113TIP3 OH260401 7.539 7.429 0.746 0.1406 -0.0722 -0.0017 50113TIP3 H160402 7.547 7.486 0.822 1.7924 0.8340 -0.7952 50113TIP3 H260403 7.445 7.422 0.731 -0.2541 -0.4898 2.2362 50114TIP3 OH260404 3.387 2.701 19.770 -0.2126 0.1982 -0.0063 50114TIP3 H160405 3.409 2.794 19.768 -1.0084 0.3883 -1.4245 50114TIP3 H260406 3.396 2.672 19.679 -1.5476 -0.7215 0.1209 50115TIP3 OH260407 3.937 8.807 20.309 -0.4727 0.7571 -0.5755 50115TIP3 H160408 3.932 8.903 20.302 0.6396 0.8738 -0.0545 50115TIP3 H260409 4.017 8.791 20.359 0.1439 -0.5022 -1.9013 50116TIP3 OH260410 0.460 3.365 22.015 -0.0265 0.0551 0.7123 50116TIP3 H160411 0.501 3.335 22.096 2.0061 -0.8176 -0.5366 50116TIP3 H260412 0.523 3.428 21.979 0.3111 -1.3598 -1.3162 50117TIP3 OH260413 0.679 2.760 20.695 -0.2404 -0.1020 0.1827 50117TIP3 H160414 0.642 2.825 20.754 -0.4381 0.2010 -0.2718 50117TIP3 H260415 0.771 2.752 20.724 -0.5206 -0.5116 1.0048 50118TIP3 OH260416 11.185 2.290 20.211 -0.1959 -0.2086 0.4126 50118TIP3 H160417 11.209 2.265 20.300 0.2470 0.2796 0.4367 50118TIP3 H260418 11.127 2.365 20.222 -1.4183 -1.1089 0.3362 50119TIP3 OH260419 10.796 6.444 18.935 -0.1205 0.2408 0.3680 50119TIP3 H160420 10.874 6.456 18.988 -0.1059 -0.6600 0.5641 50119TIP3 H260421 10.812 6.496 18.856 0.1149 1.0900 0.9674 50120TIP3 OH260422 8.189 3.342 22.468 0.2879 0.0629 0.6570 50120TIP3 H160423 8.234 3.424 22.487 -0.6486 1.0964 -1.2376 50120TIP3 H260424 8.259 3.278 22.459 1.2989 1.2736 -0.5599 50121TIP3 OH260425 1.711 7.642 0.675 -0.1314 0.7316 0.0466 50121TIP3 H160426 1.630 7.666 0.629 -1.4023 0.7383 2.1725 50121TIP3 H260427 1.699 7.677 0.764 -0.8548 -4.8903 2.5583 50122TIP3 OH260428 0.033 2.791 19.830 -0.3708 -0.1557 -0.3558 50122TIP3 H160429 -0.059 2.767 19.830 -1.2270 2.7353 -1.2169 50122TIP3 H260430 0.054 2.805 19.923 -1.0207 -0.1193 -0.2144 50123TIP3 OH260431 2.907 10.737 21.219 -0.2609 -0.0759 0.5607 50123TIP3 H160432 2.986 10.735 21.273 -0.4952 -1.4063 0.8951 50123TIP3 H260433 2.933 10.786 21.141 0.3349 1.1165 1.4742 50124TIP3 OH260434 4.728 1.861 0.716 0.8113 0.4520 -0.8082 50124TIP3 H160435 4.696 1.951 0.715 -1.8397 -0.3914 -2.4692 50124TIP3 H260436 4.649 1.808 0.729 2.0340 -1.6983 -1.6836 50125TIP3 OH260437 0.744 5.969 19.145 0.2465 -0.3147 0.1275 50125TIP3 H160438 0.679 5.939 19.082 0.2063 -1.1253 0.5491 50125TIP3 H260439 0.730 6.064 19.150 0.1242 -0.2679 -0.9272 50126TIP3 OH260440 3.259 10.913 20.268 -0.5900 -0.1501 0.0924 50126TIP3 H160441 3.336 10.969 20.257 -0.8861 0.0576 -1.1504 50126TIP3 H260442 3.203 10.936 20.194 -0.5888 -2.2944 -0.6473 50127TIP3 OH260443 0.075 4.758 22.435 -0.0564 0.7106 0.7091 50127TIP3 H160444 0.126 4.828 22.474 1.0837 0.6006 -0.4987 50127TIP3 H260445 0.011 4.803 22.379 0.6459 0.8260 -0.0316 50128TIP3 OH260446 3.759 10.989 21.517 0.2312 0.6857 0.2570 50128TIP3 H160447 3.740 10.971 21.425 1.8978 -0.2924 0.0576 50128TIP3 H260448 3.727 10.913 21.564 1.6344 0.0013 0.1579 50129TIP3 OH260449 8.760 6.167 2.008 -0.2382 -0.1301 0.2818 50129TIP3 H160450 8.785 6.128 2.092 0.5935 0.4770 0.3212 50129TIP3 H260451 8.767 6.261 2.022 2.5458 -0.0086 -1.2052 50130TIP3 OH260452 0.418 11.504 22.277 -0.3795 0.4891 -0.4380 50130TIP3 H160453 0.498 11.485 22.327 -1.1799 1.1539 1.1782 50130TIP3 H260454 0.389 11.418 22.247 -0.0510 -0.0063 0.5811 50131TIP3 OH260455 8.902 6.830 20.913 0.3833 -0.2690 -0.5057 50131TIP3 H160456 8.980 6.855 20.864 -0.6064 -0.2301 -2.1136 50131TIP3 H260457 8.866 6.913 20.945 1.4933 -0.3505 1.1276 50132TIP3 OH260458 4.229 10.133 2.692 0.5890 0.2087 -0.2694 50132TIP3 H160459 4.321 10.119 2.715 0.7543 1.1850 -0.2908 50132TIP3 H260460 4.205 10.214 2.737 -0.0541 0.3483 -0.8370 50133TIP3 OH260461 1.692 0.948 18.211 -0.2578 0.4453 0.6323 50133TIP3 H160462 1.681 0.941 18.116 -0.3271 -0.7234 0.7143 50133TIP3 H260463 1.694 0.857 18.242 1.2031 0.7685 1.5824 50134TIP3 OH260464 8.572 8.904 1.902 -0.1632 -0.4555 -0.2012 50134TIP3 H160465 8.623 8.983 1.885 -2.4401 1.1012 -0.2671 50134TIP3 H260466 8.626 8.854 1.963 1.1317 1.4089 0.2848 50135TIP3 OH260467 3.645 2.301 18.765 0.0809 0.0848 -0.1047 50135TIP3 H160468 3.639 2.208 18.744 0.3512 -0.1210 0.6618 50135TIP3 H260469 3.734 2.312 18.800 -0.6833 0.1436 1.9593 50136TIP3 OH260470 10.179 0.053 19.828 -0.6555 0.5405 -0.6607 50136TIP3 H160471 10.226 0.133 19.850 0.4423 0.1374 -1.4416 50136TIP3 H260472 10.205 0.033 19.739 -0.3866 -1.0380 -0.2692 50137TIP3 OH260473 2.359 4.180 1.173 0.3961 -0.4836 0.5862 50137TIP3 H160474 2.409 4.144 1.100 -0.2815 1.9127 -1.1858 50137TIP3 H260475 2.294 4.113 1.194 0.3791 -1.0838 -1.2702 50138TIP3 OH260476 4.367 6.915 2.914 0.0110 -0.7996 0.3701 50138TIP3 H160477 4.386 6.821 2.916 1.2667 -0.5645 0.3696 50138TIP3 H260478 4.285 6.924 2.962 -1.1065 -2.0994 -1.1994 50139TIP3 OH260479 7.245 7.487 1.651 -0.0560 0.2687 -0.8707 50139TIP3 H160480 7.311 7.556 1.654 0.3802 -0.1398 -0.8374 50139TIP3 H260481 7.161 7.533 1.652 0.2282 0.7959 -0.9251 50140TIP3 OH260482 9.529 4.814 21.246 -0.0270 0.1126 0.3536 50140TIP3 H160483 9.490 4.750 21.187 -0.4067 0.4178 0.2622 50140TIP3 H260484 9.552 4.887 21.189 -2.7123 1.5009 0.8513 50141TIP3 OH260485 0.915 5.074 19.318 -0.6071 0.0055 0.0474 50141TIP3 H160486 0.974 5.148 19.332 1.3623 -0.9526 -2.3937 50141TIP3 H260487 0.879 5.087 19.231 -2.4832 -0.5047 0.7002 50142TIP3 OH260488 6.755 0.135 20.051 -0.2223 -0.0658 0.5418 50142TIP3 H160489 6.833 0.100 20.007 0.4822 -1.2244 2.5741 50142TIP3 H260490 6.732 0.213 20.000 1.6115 -0.3034 -0.7575 50143TIP3 OH260491 6.232 11.419 22.216 -0.3212 0.3420 0.1372 50143TIP3 H160492 6.285 11.383 22.287 -0.6001 0.3618 0.3584 50143TIP3 H260493 6.156 11.360 22.212 -0.8950 1.0307 0.6524 50144TIP3 OH260494 4.166 2.779 1.711 0.1329 -0.0760 0.1455 50144TIP3 H160495 4.117 2.804 1.633 0.5464 -0.3494 -0.2076 50144TIP3 H260496 4.113 2.811 1.784 -1.3124 -1.5925 -0.1609 50145TIP3 OH260497 3.079 5.337 19.649 0.2466 -0.1590 -0.0610 50145TIP3 H160498 3.102 5.298 19.733 -4.2098 -1.8283 0.6760 50145TIP3 H260499 3.118 5.424 19.651 2.2311 -0.9934 2.6702 50146TIP3 OH260500 6.652 2.477 1.048 -0.1999 0.0057 0.1154 50146TIP3 H160501 6.567 2.443 1.076 -0.0044 -1.3672 -0.8410 50146TIP3 H260502 6.703 2.482 1.129 -0.0068 -2.7774 0.2839 50147TIP3 OH260503 0.851 7.098 0.400 0.4907 -0.3040 -0.2265 50147TIP3 H160504 0.887 7.152 0.330 -0.7815 1.4873 0.4261 50147TIP3 H260505 0.794 7.035 0.355 0.8363 -0.1394 -0.9035 50148TIP3 OH260506 5.578 7.425 0.211 -0.5103 0.4673 0.3505 50148TIP3 H160507 5.672 7.407 0.210 -0.4704 0.4779 -1.9930 50148TIP3 H260508 5.567 7.497 0.273 0.8859 -0.0727 1.2666 50149TIP3 OH260509 1.603 2.155 1.066 -0.4028 0.1483 -0.7957 50149TIP3 H160510 1.691 2.159 1.028 1.1057 2.2710 2.4654 50149TIP3 H260511 1.605 2.077 1.122 0.4059 1.4667 1.1446 50150TIP3 OH260512 1.305 2.239 20.976 0.6032 0.1708 -0.3140 50150TIP3 H160513 1.387 2.249 21.026 0.1121 -0.1991 0.5899 50150TIP3 H260514 1.239 2.283 21.030 0.1239 0.1032 -0.8401 50151TIP3 OH260515 0.174 3.605 2.539 0.5351 0.0680 0.2842 50151TIP3 H160516 0.168 3.647 2.453 -2.3117 -1.2841 -0.2727 50151TIP3 H260517 0.147 3.514 2.524 -0.0565 -0.2059 2.6177 50152TIP3 OH260518 2.611 9.328 2.552 -0.1741 0.2844 -0.2580 50152TIP3 H160519 2.544 9.333 2.620 0.2085 0.5358 0.1078 50152TIP3 H260520 2.603 9.411 2.504 -0.2342 0.2455 -0.3132 50153TIP3 OH260521 0.975 11.382 19.667 -0.4586 -0.2959 -0.6845 50153TIP3 H160522 0.956 11.288 19.668 -0.0671 -0.3769 -0.1915 50153TIP3 H260523 0.937 11.414 19.749 0.0362 -0.1602 -0.5022 50154TIP3 OH260524 3.366 9.495 3.676 -0.0804 0.3674 0.0586 50154TIP3 H160525 3.396 9.585 3.670 -0.0340 0.5589 2.4135 50154TIP3 H260526 3.273 9.502 3.694 -0.5172 -0.1485 -1.7326 50155TIP3 OH260527 11.557 0.789 2.562 0.0526 0.2880 0.2700 50155TIP3 H160528 11.488 0.854 2.573 0.5747 0.9112 -0.0550 50155TIP3 H260529 11.588 0.770 2.650 -1.5871 -1.1876 0.5794 50156TIP3 OH260530 0.830 5.838 2.823 -0.2651 -0.1865 -0.6053 50156TIP3 H160531 0.839 5.887 2.741 1.2120 -0.8694 -0.8860 50156TIP3 H260532 0.846 5.747 2.798 0.7198 -0.3398 0.5321 50157TIP3 OH260533 4.210 4.043 1.851 -0.5933 -0.1046 -0.6232 50157TIP3 H160534 4.289 4.057 1.799 0.3070 -0.9566 0.4614 50157TIP3 H260535 4.162 3.975 1.804 -2.3427 2.5264 -3.0104 50158TIP3 OH260536 0.637 11.241 19.636 -0.0717 0.5048 -0.1294 50158TIP3 H160537 0.678 11.178 19.577 -0.2420 -0.0895 0.3778 50158TIP3 H260538 0.655 11.207 19.724 -0.8799 0.7197 0.1254 50159TIP3 OH260539 9.396 1.181 0.371 0.3204 0.0057 0.2081 50159TIP3 H160540 9.359 1.230 0.298 -1.8109 -1.1559 0.3937 50159TIP3 H260541 9.487 1.167 0.348 -0.2067 -0.0543 -2.0992 50160TIP3 OH260542 2.818 11.005 0.146 -0.0371 0.2899 -0.2973 50160TIP3 H160543 2.836 11.064 0.219 -0.5392 -0.9698 0.8965 50160TIP3 H260544 2.723 11.004 0.140 -0.0523 -0.7215 -0.0081 50161TIP3 OH260545 6.344 1.940 0.407 -0.2318 0.3376 0.0035 50161TIP3 H160546 6.413 1.974 0.464 0.4770 0.0796 -0.6863 50161TIP3 H260547 6.368 1.849 0.392 -1.0879 0.0495 0.2872 50162TIP3 OH260548 7.581 8.995 0.325 0.1255 0.3886 -0.8120 50162TIP3 H160549 7.594 9.077 0.373 1.0247 -0.0549 -0.2606 50162TIP3 H260550 7.593 9.019 0.233 2.6717 0.5072 -0.5171 50163TIP3 OH260551 9.849 5.621 20.970 -1.1190 -0.5318 -0.0812 50163TIP3 H160552 9.909 5.614 20.895 -0.4783 -0.5600 0.4255 50163TIP3 H260553 9.906 5.623 21.046 -1.7451 0.0535 0.3844 50164TIP3 OH260554 2.770 1.218 20.470 0.2742 0.1691 -0.0222 50164TIP3 H160555 2.811 1.213 20.556 -0.5452 1.5803 0.4960 50164TIP3 H260556 2.705 1.148 20.470 1.4913 -1.0024 -0.2158 50165TIP3 OH260557 1.771 4.890 19.483 -0.0303 0.3082 0.5795 50165TIP3 H160558 1.826 4.966 19.462 -1.9342 1.6568 0.2730 50165TIP3 H260559 1.686 4.927 19.507 -0.7028 -1.6876 1.5078 50166TIP3 OH260560 3.686 0.951 2.011 -0.2570 -0.8366 -0.2363 50166TIP3 H160561 3.661 0.921 1.923 1.8734 -1.9626 -0.5220 50166TIP3 H260562 3.610 0.932 2.066 -1.2346 -1.0835 -1.6271 50167TIP3 OH260563 5.844 5.265 1.201 0.5984 -0.5572 -0.8128 50167TIP3 H160564 5.900 5.198 1.242 0.4771 0.2998 0.8554 50167TIP3 H260565 5.755 5.240 1.226 0.4681 -0.3267 -1.0454 50168TIP3 OH260566 11.185 3.107 20.500 -0.1548 0.1044 0.7293 50168TIP3 H160567 11.148 3.169 20.563 -0.2580 0.3059 0.4718 50168TIP3 H260568 11.131 3.117 20.421 -0.2241 -0.3733 0.7124 50169TIP3 OH260569 4.708 2.566 2.951 -0.0681 -0.3985 0.6280 50169TIP3 H160570 4.622 2.554 2.910 1.0925 -1.6869 -1.5921 50169TIP3 H260571 4.737 2.478 2.973 0.9498 -0.0308 0.7977 50170TIP3 OH260572 6.458 6.313 3.419 0.2417 0.2515 0.2002 50170TIP3 H160573 6.473 6.236 3.364 -1.6854 -0.7670 1.0094 50170TIP3 H260574 6.528 6.310 3.485 -1.1610 -2.2961 1.7438 50171TIP3 OH260575 3.519 6.041 1.589 -0.4074 0.3761 -0.0092 50171TIP3 H160576 3.474 5.985 1.526 2.7848 -2.3922 -0.1212 50171TIP3 H260577 3.554 6.114 1.537 -1.5633 0.5693 -0.5415 50172TIP3 OH260578 3.014 0.080 3.237 0.5005 0.3077 -0.3738 50172TIP3 H160579 2.980 0.169 3.244 1.1091 0.4677 0.9269 50172TIP3 H260580 3.080 0.074 3.306 0.1619 -1.2938 -0.1415 50173TIP3 OH260581 5.577 2.587 20.643 0.6876 0.7099 0.2360 50173TIP3 H160582 5.514 2.594 20.572 -0.4535 -1.0284 1.0045 50173TIP3 H260583 5.618 2.674 20.648 -0.5117 1.4036 -1.3077 50174TIP3 OH260584 2.750 7.189 20.900 0.0417 0.5211 -0.6918 50174TIP3 H160585 2.695 7.130 20.952 -2.1492 2.1615 -0.9639 50174TIP3 H260586 2.708 7.191 20.814 -0.0788 2.5569 -0.6324 50175TIP3 OH260587 5.585 3.508 1.388 0.1047 0.2343 -0.5339 50175TIP3 H160588 5.677 3.524 1.370 -0.3983 2.0618 -1.7611 50175TIP3 H260589 5.556 3.585 1.437 -0.8376 -0.2024 -0.3784 50176TIP3 OH260590 1.037 2.782 19.649 0.1298 0.2098 0.1503 50176TIP3 H160591 1.064 2.807 19.560 0.1858 0.8725 0.3421 50176TIP3 H260592 0.989 2.700 19.639 1.6546 -0.6643 -0.2874 50177TIP3 OH260593 7.875 8.315 2.635 -0.1123 0.2662 -0.5823 50177TIP3 H160594 7.900 8.293 2.545 0.8632 -2.6363 0.2901 50177TIP3 H260595 7.954 8.353 2.673 0.9545 -2.4772 0.1770 50178TIP3 OH260596 0.223 6.387 3.027 -0.4259 0.1704 0.0012 50178TIP3 H160597 0.319 6.396 3.028 -0.0603 -2.8072 0.9818 50178TIP3 H260598 0.199 6.405 2.936 1.2762 -0.6146 -0.6582 50179TIP3 OH260599 4.848 10.910 22.382 0.5413 -0.2376 0.2269 50179TIP3 H160600 4.885 10.994 22.408 2.2020 -0.9819 0.4123 50179TIP3 H260601 4.913 10.873 22.321 -1.3482 -0.3035 -1.8618 50180TIP3 OH260602 0.488 5.972 20.332 0.1231 0.1336 0.3024 50180TIP3 H160603 0.532 5.966 20.248 1.5654 2.7199 0.7618 50180TIP3 H260604 0.559 5.981 20.396 -0.9702 1.4999 1.4015 50181TIP3 OH260605 3.652 11.384 20.314 0.0695 -0.1534 0.7221 50181TIP3 H160606 3.654 11.397 20.409 0.3500 -1.8335 0.9723 50181TIP3 H260607 3.741 11.361 20.291 0.4131 1.9187 -0.2609 50182TIP3 OH260608 4.384 6.820 1.808 -0.0695 0.5021 -0.9221 50182TIP3 H160609 4.301 6.779 1.831 -0.4082 0.8330 -1.5241 50182TIP3 H260610 4.426 6.756 1.749 -0.1734 0.6088 -1.1112 50183TIP3 OH260611 6.168 11.148 1.924 0.0576 0.2259 -0.0312 50183TIP3 H160612 6.180 11.087 1.997 1.1064 1.6598 1.0491 50183TIP3 H260613 6.249 11.142 1.873 -0.2963 -0.0980 -0.5626 50184TIP3 OH260614 1.519 3.870 20.221 -0.0791 -0.2798 -0.4133 50184TIP3 H160615 1.494 3.779 20.240 1.0823 -0.5163 0.0732 50184TIP3 H260616 1.483 3.886 20.133 -2.1362 -0.4785 0.3366 50185TIP3 OH260617 2.463 6.099 22.018 0.2290 -0.2219 -0.0637 50185TIP3 H160618 2.465 6.006 21.998 0.2922 0.1816 -2.1534 50185TIP3 H260619 2.387 6.109 22.077 -0.3789 -1.4437 -0.6050 50186TIP3 OH260620 9.042 5.113 -0.001 0.1958 -0.1407 -0.2966 50186TIP3 H160621 9.105 5.086 0.065 0.7005 -0.2818 -0.8306 50186TIP3 H260622 9.078 5.194 -0.037 0.9003 -1.0247 -1.6881 50187TIP3 OH260623 1.184 1.982 20.910 0.4420 -0.4040 -0.4247 50187TIP3 H160624 1.230 2.065 20.899 2.4430 -1.4854 -0.7232 50187TIP3 H260625 1.236 1.919 20.860 -0.8770 -1.9006 -0.0010 50188TIP3 OH260626 6.833 4.843 10.836 0.3690 -0.2593 -0.1322 50188TIP3 H160627 6.780 4.837 10.756 1.0613 1.0211 -0.7189 50188TIP3 H260628 6.921 4.862 10.805 0.6651 0.1872 0.9276 50189TIP3 OH260629 5.765 9.122 20.274 -0.0424 0.2583 -0.1621 50189TIP3 H160630 5.849 9.134 20.319 1.0631 -0.1634 -1.9950 50189TIP3 H260631 5.769 9.183 20.200 -2.1301 1.4989 0.6577 50190TIP3 OH260632 9.107 0.371 21.394 0.2208 -0.5280 -0.1109 50190TIP3 H160633 9.069 0.459 21.406 0.3364 -0.6638 1.4723 50190TIP3 H260634 9.074 0.342 21.309 -2.1076 -0.0671 0.5674 50191TIP3 OH260635 4.991 5.755 19.344 0.0054 -0.0914 -0.6269 50191TIP3 H160636 5.078 5.774 19.310 1.0601 -1.5741 1.0517 50191TIP3 H260637 4.991 5.660 19.357 -0.9375 0.1559 1.6844 50192TIP3 OH260638 5.356 5.518 20.760 -0.4152 0.2230 0.3632 50192TIP3 H160639 5.383 5.462 20.833 -0.9470 0.9737 1.1641 50192TIP3 H260640 5.281 5.473 20.721 -0.8967 0.4048 1.0583 50193TIP3 OH260641 5.103 1.302 9.750 -0.0312 0.1492 0.4144 50193TIP3 H160642 5.161 1.273 9.820 -1.8668 -2.2113 1.0791 50193TIP3 H260643 5.097 1.227 9.691 -0.5804 1.1718 -0.8822 50194TIP3 OH260644 1.877 8.896 3.491 0.3633 -0.2002 -0.5712 50194TIP3 H160645 1.791 8.924 3.460 0.8846 0.1590 -1.7923 50194TIP3 H260646 1.937 8.927 3.423 1.4445 -0.5087 0.2243 50195TIP3 OH260647 8.331 0.025 20.855 0.5913 0.1017 0.1449 50195TIP3 H160648 8.251 0.040 20.804 0.4278 -0.0809 0.3464 50195TIP3 H260649 8.313 -0.054 20.906 1.0158 -0.1133 -0.0331 50196TIP3 OH260650 2.663 5.478 1.521 -0.0084 0.1002 -0.0191 50196TIP3 H160651 2.572 5.505 1.510 -0.2453 -1.0033 -1.0129 50196TIP3 H260652 2.664 5.434 1.606 -0.5767 -0.5032 -0.3118 50197TIP3 OH260653 4.241 2.738 21.121 -0.1811 0.2529 -0.2357 50197TIP3 H160654 4.326 2.768 21.089 -0.5265 1.1800 -0.2935 50197TIP3 H260655 4.253 2.731 21.216 0.5902 -1.6942 -0.4316 50198TIP3 OH260656 5.928 8.404 21.788 0.5214 0.3179 0.2785 50198TIP3 H160657 5.914 8.359 21.705 0.6293 3.6684 -1.7210 50198TIP3 H260658 5.865 8.364 21.848 -0.1664 -1.6179 -1.6114 50199TIP3 OH260659 4.382 1.415 3.519 -0.3372 -0.0843 -0.2342 50199TIP3 H160660 4.345 1.407 3.606 1.6479 -1.4610 0.5639 50199TIP3 H260661 4.341 1.345 3.468 1.0322 -1.6006 0.6400 50200TIP3 OH260662 7.937 1.708 21.623 0.6135 0.0183 0.1539 50200TIP3 H160663 7.861 1.651 21.634 -0.3446 1.3927 1.1404 50200TIP3 H260664 7.982 1.705 21.707 -0.5784 2.1800 0.9527 50201TIP3 OH260665 9.793 1.133 19.176 -0.0972 -0.2676 0.1247 50201TIP3 H160666 9.859 1.086 19.125 0.3764 0.3842 0.1361 50201TIP3 H260667 9.796 1.222 19.143 -0.5678 -0.0967 0.5314 50202TIP3 OH260668 2.572 9.544 1.378 -0.1550 0.1308 0.3774 50202TIP3 H160669 2.481 9.549 1.348 -1.0345 -2.8024 2.1876 50202TIP3 H260670 2.595 9.451 1.371 2.4903 0.6738 0.6649 50203TIP3 OH260671 4.135 0.143 18.983 0.0950 -0.3323 -0.3536 50203TIP3 H160672 4.212 0.097 19.017 0.5098 0.2062 -0.5540 50203TIP3 H260673 4.170 0.204 18.918 -0.2932 1.2124 0.8217 50204TIP3 OH260674 10.674 5.645 1.728 -1.3071 -0.6887 -0.3856 50204TIP3 H160675 10.767 5.665 1.718 -1.5613 -0.4801 -2.9995 50204TIP3 H260676 10.661 5.568 1.673 -2.4210 -1.6490 1.1559 50205TIP3 OH260677 10.818 0.349 19.796 -0.1251 -0.0565 0.1987 50205TIP3 H160678 10.761 0.347 19.872 -0.6499 1.5406 -0.1003 50205TIP3 H260679 10.780 0.286 19.735 -0.2222 -0.6786 0.8964 50206TIP3 OH260680 2.676 6.900 19.466 -0.2405 0.2054 -0.7109 50206TIP3 H160681 2.676 6.848 19.386 -1.1197 -0.4462 -0.3089 50206TIP3 H260682 2.713 6.984 19.441 0.3539 -0.3134 -1.5840 50207TIP3 OH260683 4.255 10.948 18.871 -0.2021 0.0749 -0.2983 50207TIP3 H160684 4.165 10.969 18.896 0.2549 0.4290 1.1180 50207TIP3 H260685 4.246 10.879 18.804 -1.4931 -0.6387 0.5703 50208TIP3 OH260686 7.500 11.353 0.386 -0.1887 0.3204 0.0744 50208TIP3 H160687 7.466 11.417 0.324 1.2534 0.3123 -0.7635 50208TIP3 H260688 7.536 11.282 0.332 -2.3852 -1.6207 0.9707 50209TIP3 OH260689 1.979 9.397 20.311 0.3794 0.7641 0.1806 50209TIP3 H160690 1.961 9.490 20.323 1.4607 0.8084 1.8776 50209TIP3 H260691 2.075 9.391 20.312 0.3693 -0.1974 -1.5454 50210TIP3 OH260692 11.533 6.814 0.915 0.0832 0.0252 -0.8665 50210TIP3 H160693 11.627 6.827 0.899 0.3888 -0.1561 0.5927 50210TIP3 H260694 11.510 6.885 0.976 -0.6900 -0.0519 -1.0635 50211TIP3 OH260695 7.790 7.824 22.380 -0.1926 0.1743 -0.1199 50211TIP3 H160696 7.749 7.908 22.396 -0.8910 -0.5424 2.1499 50211TIP3 H260697 7.883 7.844 22.369 -0.1682 1.1604 1.5971 50212TIP3 OH260698 3.430 9.811 3.110 0.0083 -0.2096 0.6930 50212TIP3 H160699 3.475 9.895 3.114 0.5397 -0.4138 -0.6170 50212TIP3 H260700 3.493 9.749 3.147 0.2552 -0.2707 0.1815 50213TIP3 OH260701 5.155 7.212 0.382 0.0182 -0.4154 -0.1513 50213TIP3 H160702 5.144 7.117 0.375 -0.3821 -0.5864 2.0563 50213TIP3 H260703 5.123 7.246 0.298 2.7009 -2.3371 -2.1415 50214TIP3 OH260704 1.481 7.373 0.625 -0.0585 -0.4411 0.0211 50214TIP3 H160705 1.500 7.301 0.566 1.2588 0.7291 -1.0656 50214TIP3 H260706 1.459 7.446 0.568 0.3987 0.4910 0.9967 50215TIP3 OH260707 5.819 7.647 17.551 -0.2068 -0.4350 0.4940 50215TIP3 H160708 5.877 7.582 17.592 -0.1780 -1.5204 -1.2053 50215TIP3 H260709 5.810 7.715 17.618 4.7529 0.9286 0.2078 50216TIP3 OH260710 5.267 6.925 1.710 -0.1974 -0.2914 -0.2095 50216TIP3 H160711 5.342 6.982 1.727 -0.4784 0.3070 -0.9659 50216TIP3 H260712 5.223 6.918 1.795 -1.4627 2.5018 -0.5287 50217TIP3 OH260713 0.283 4.991 22.382 0.2971 -0.5597 0.4474 50217TIP3 H160714 0.297 4.986 22.287 -0.5720 -0.8314 0.3181 50217TIP3 H260715 0.212 5.054 22.392 -0.3018 -1.2706 0.8329 50218TIP3 OH260716 1.565 4.366 1.500 0.1459 0.3199 0.3497 50218TIP3 H160717 1.502 4.353 1.429 -0.6615 -0.0276 1.1231 50218TIP3 H260718 1.517 4.413 1.568 1.2402 1.7007 0.2222 50219TIP3 OH260719 10.089 10.491 19.540 -0.4957 0.5028 -0.5920 50219TIP3 H160720 10.058 10.415 19.589 -0.0500 0.2248 -0.7305 50219TIP3 H260721 10.088 10.563 19.604 0.9381 -0.0508 0.0934 50220TIP3 OH260722 2.265 6.022 20.300 -0.8378 0.1470 -0.0871 50220TIP3 H160723 2.229 6.085 20.237 -1.3909 0.3159 0.3808 50220TIP3 H260724 2.279 6.074 20.379 0.8625 0.1696 -0.3788 50221TIP3 OH260725 0.594 8.743 0.261 -0.5785 0.1194 -0.3473 50221TIP3 H160726 0.612 8.683 0.189 0.0390 -3.3898 2.4087 50221TIP3 H260727 0.500 8.757 0.258 -0.7287 -0.9615 -1.1550 50222TIP3 OH260728 9.860 1.360 20.017 -0.3118 0.2996 -0.3427 50222TIP3 H160729 9.939 1.315 20.048 0.4955 -1.0592 -3.8611 50222TIP3 H260730 9.882 1.453 20.021 1.5973 -0.0457 -1.3315 50223TIP3 OH260731 2.209 10.601 19.209 0.3298 -0.2233 0.4419 50223TIP3 H160732 2.239 10.579 19.297 -0.8850 -0.4622 0.8235 50223TIP3 H260733 2.155 10.526 19.183 0.6230 -0.1238 -0.4834 50224TIP3 OH260734 0.451 6.123 1.400 -0.1281 0.2343 0.0098 50224TIP3 H160735 0.541 6.120 1.368 0.1387 0.1811 0.7429 50224TIP3 H260736 0.417 6.034 1.385 -0.4631 0.5726 -1.3653 50225TIP3 OH260737 0.453 11.269 21.145 0.4213 -0.4262 0.3348 50225TIP3 H160738 0.388 11.322 21.191 1.1277 -1.7651 3.1544 50225TIP3 H260739 0.517 11.332 21.112 -0.4854 0.6825 0.6437 50226TIP3 OH260740 8.471 1.563 1.920 -0.0748 -0.4523 -0.6660 50226TIP3 H160741 8.557 1.544 1.959 0.6854 1.8254 -1.1032 50226TIP3 H260742 8.487 1.634 1.859 -2.4759 0.8917 0.1246 50227TIP3 OH260743 1.566 10.101 21.020 -0.2720 0.3113 0.0928 50227TIP3 H160744 1.481 10.106 21.064 -0.4511 0.8150 -0.2948 50227TIP3 H260745 1.588 10.008 21.020 -0.3339 0.2776 1.1067 50228TIP3 OH260746 1.426 2.657 20.245 0.1866 -0.0761 -0.2323 50228TIP3 H160747 1.516 2.627 20.233 0.2223 0.2926 -0.9902 50228TIP3 H260748 1.431 2.752 20.234 -0.1647 0.0365 0.5722 50229TIP3 OH260749 6.003 3.499 20.091 -0.5037 0.1774 -0.3656 50229TIP3 H160750 5.958 3.514 20.174 0.3051 -1.0939 0.3342 50229TIP3 H260751 6.079 3.558 20.094 -1.5561 1.6388 -1.1390 50230TIP3 OH260752 2.129 5.045 2.188 0.3966 0.1816 0.0047 50230TIP3 H160753 2.079 4.982 2.137 0.1961 0.3337 0.0128 50230TIP3 H260754 2.219 5.011 2.188 0.5457 0.5481 -1.0538 50231TIP3 OH260755 2.291 10.547 22.147 0.1619 0.2405 0.1929 50231TIP3 H160756 2.263 10.593 22.068 -0.2792 -0.6932 -0.2042 50231TIP3 H260757 2.213 10.504 22.179 0.5917 -0.3291 0.4916 50232TIP3 OH260758 6.389 11.520 2.106 0.2609 0.3010 -0.7916 50232TIP3 H160759 6.428 11.527 2.019 1.3805 -1.4713 -0.4938 50232TIP3 H260760 6.312 11.466 2.093 0.8209 -0.5645 -0.6042 50233TIP3 OH260761 2.927 7.862 1.768 0.1904 -0.2900 0.7332 50233TIP3 H160762 2.909 7.801 1.840 -2.3198 2.2890 2.5145 50233TIP3 H260763 2.986 7.927 1.807 -0.4293 0.6170 0.1655 50234TIP3 OH260764 8.793 5.111 0.596 -0.7449 0.2983 0.3904 50234TIP3 H160765 8.844 5.116 0.515 -0.7309 -2.3381 0.1643 50234TIP3 H260766 8.859 5.107 0.665 -0.7552 3.0022 0.6500 50235TIP3 OH260767 2.835 5.345 0.764 -0.2477 0.1019 -0.1631 50235TIP3 H160768 2.822 5.390 0.848 -1.3700 -0.5637 0.0323 50235TIP3 H260769 2.869 5.259 0.789 0.7677 0.3962 -0.4784 50236TIP3 OH260770 10.431 4.441 2.260 -0.4177 -0.5143 0.4440 50236TIP3 H160771 10.481 4.521 2.278 0.1255 -1.2417 2.5044 50236TIP3 H260772 10.367 4.437 2.332 -1.2172 -1.3433 -0.2876 50237TIP3 OH260773 5.462 10.011 19.124 -0.2615 0.0095 0.2946 50237TIP3 H160774 5.462 9.926 19.168 1.1581 0.0008 0.3217 50237TIP3 H260775 5.381 10.053 19.152 -1.8734 -1.9984 -1.0539 50238TIP3 OH260776 9.600 6.898 22.432 0.0218 -0.0550 -0.6039 50238TIP3 H160777 9.530 6.963 22.429 -0.2541 -0.3309 -0.1993 50238TIP3 H260778 9.663 6.928 22.366 -0.2918 0.4038 -0.7016 50239TIP3 OH260779 10.484 2.007 0.798 -0.3055 -0.1447 0.4917 50239TIP3 H160780 10.562 1.956 0.778 0.0311 -0.0689 1.5570 50239TIP3 H260781 10.411 1.951 0.769 0.1336 0.1452 -1.2995 50240TIP3 OH260782 4.638 7.153 0.353 -0.4854 -0.2476 0.2964 50240TIP3 H160783 4.611 7.220 0.415 0.5757 0.2853 0.2150 50240TIP3 H260784 4.560 7.134 0.301 -1.3216 -0.5040 1.5953 50241TIP3 OH260785 0.072 3.078 0.803 0.3683 -0.4072 0.0913 50241TIP3 H160786 0.167 3.065 0.807 0.4563 -0.0611 -0.7418 50241TIP3 H260787 0.036 2.990 0.801 0.8333 -0.6178 -2.8957 50242TIP3 OH260788 5.758 2.899 19.660 -0.6324 -0.2097 -0.2396 50242TIP3 H160789 5.829 2.855 19.706 -0.6145 1.8603 1.8999 50242TIP3 H260790 5.719 2.958 19.725 -3.5320 -0.3295 -1.6634 50243TIP3 OH260791 6.747 9.334 21.808 0.0638 -0.6098 -0.7959 50243TIP3 H160792 6.665 9.325 21.759 -1.3012 1.7635 0.8474 50243TIP3 H260793 6.745 9.263 21.873 -0.3648 -0.9526 -1.1782 50244TIP3 OH260794 7.470 11.423 19.503 -0.2076 0.3455 0.4345 50244TIP3 H160795 7.435 11.464 19.423 0.9964 0.0887 -0.2436 50244TIP3 H260796 7.392 11.402 19.554 -0.9444 2.1397 0.1529 50245TIP3 OH260797 3.774 7.623 19.057 0.0538 0.1622 -0.1365 50245TIP3 H160798 3.732 7.606 18.973 0.7657 -1.7279 -0.1681 50245TIP3 H260799 3.841 7.554 19.064 2.1704 2.1571 0.5544 50246TIP3 OH260800 10.471 7.846 1.948 0.2633 0.8166 -0.4820 50246TIP3 H160801 10.532 7.897 1.894 1.4440 0.2853 0.3094 50246TIP3 H260802 10.388 7.853 1.903 0.3283 3.5683 -0.3581 50247TIP3 OH260803 3.012 11.494 20.891 0.2732 -0.1253 0.1094 50247TIP3 H160804 2.986 11.479 20.801 2.2326 -0.8373 -0.3855 50247TIP3 H260805 2.990 11.413 20.937 2.7942 -1.3321 -0.6362 50248TIP3 OH260806 6.165 7.571 21.346 -0.5705 -0.0968 0.5308 50248TIP3 H160807 6.171 7.476 21.357 0.4343 -0.0118 0.8869 50248TIP3 H260808 6.078 7.594 21.379 -1.7551 -1.1423 -1.6762 50249TIP3 OH260809 1.126 9.582 19.290 -0.2084 -0.0813 -0.1128 50249TIP3 H160810 1.065 9.618 19.225 -0.1590 -1.7088 -1.1039 50249TIP3 H260811 1.211 9.582 19.245 -0.3346 -2.0775 -0.4481 50250TIP3 OH260812 7.831 2.850 20.215 0.3153 -0.2596 -0.1396 50250TIP3 H160813 7.819 2.756 20.202 0.6708 -0.1778 -1.1835 50250TIP3 H260814 7.922 2.866 20.190 0.9600 0.0220 2.1502 50251TIP3 OH260815 1.528 10.117 20.335 0.3111 0.2481 0.0468 50251TIP3 H160816 1.583 10.182 20.291 0.1136 -0.6632 -1.6365 50251TIP3 H260817 1.586 10.079 20.402 0.4908 1.9549 0.9202 50252TIP3 OH260818 6.683 3.197 21.950 -0.7340 -0.2570 -0.4784 50252TIP3 H160819 6.631 3.178 22.028 0.5794 0.7144 0.6807 50252TIP3 H260820 6.729 3.278 21.971 0.1574 -0.3272 -2.0166 50253TIP3 OH260821 7.838 1.998 2.420 -0.0093 -0.0636 0.0767 50253TIP3 H160822 7.902 1.927 2.421 0.7477 0.5843 -0.5800 50253TIP3 H260823 7.890 2.077 2.436 -0.5278 0.5531 -1.1369 50254TIP3 OH260824 6.562 10.844 1.163 -0.0182 0.0375 -0.2619 50254TIP3 H160825 6.588 10.755 1.139 1.6970 0.1256 1.0259 50254TIP3 H260826 6.525 10.835 1.251 -2.2954 0.2659 -1.1568 50255TIP3 OH260827 10.440 8.873 21.989 0.0384 -0.2108 0.2827 50255TIP3 H160828 10.499 8.929 21.939 -0.5747 -0.5599 -0.8789 50255TIP3 H260829 10.464 8.784 21.964 0.3329 -0.4434 1.3351 50256TIP3 OH260830 5.220 7.221 1.637 -0.3915 0.0183 0.1536 50256TIP3 H160831 5.131 7.221 1.674 -0.4995 2.1996 0.0061 50256TIP3 H260832 5.269 7.280 1.694 1.1393 -1.5578 0.5355 50257TIP3 OH260833 1.532 1.271 2.499 0.2937 0.1542 -0.8577 50257TIP3 H160834 1.478 1.258 2.578 0.6061 2.1807 -0.2589 50257TIP3 H260835 1.622 1.255 2.529 0.2240 -1.5571 -1.4539 50258TIP3 OH260836 1.168 6.761 21.568 0.4069 -0.2711 0.1734 50258TIP3 H160837 1.149 6.834 21.509 0.2038 -0.2124 0.3084 50258TIP3 H260838 1.143 6.683 21.518 0.5533 -0.2410 0.0565 50259TIP3 OH260839 7.162 3.102 0.123 0.2213 -0.2019 0.3589 50259TIP3 H160840 7.257 3.104 0.113 0.2713 -1.1515 0.5568 50259TIP3 H260841 7.146 3.137 0.211 0.4879 -1.2890 0.8495 50260TIP3 OH260842 8.556 11.171 1.057 -0.3401 0.0785 0.0638 50260TIP3 H160843 8.499 11.150 0.983 -1.0973 -3.3910 1.4261 50260TIP3 H260844 8.645 11.150 1.026 -0.6847 -1.6564 0.1411 50261TIP3 OH260845 10.962 5.321 22.395 -0.5542 0.5989 -0.2603 50261TIP3 H160846 10.909 5.385 22.443 -0.7353 -0.9975 1.8073 50261TIP3 H260847 11.022 5.374 22.344 -0.6930 2.4587 1.3686 50262TIP3 OH260848 7.546 5.975 22.200 -0.4603 -0.3587 -0.0708 50262TIP3 H160849 7.454 5.961 22.223 -0.9263 0.3854 -1.3798 50262TIP3 H260850 7.591 5.985 22.284 -2.1861 3.0828 0.6204 50263TIP3 OH260851 9.477 5.556 18.937 -0.3638 0.0686 -0.2097 50263TIP3 H160852 9.519 5.604 18.866 1.0011 -0.1220 0.4224 50263TIP3 H260853 9.414 5.618 18.975 0.5100 0.9585 -0.1647 50264TIP3 OH260854 0.390 6.499 0.186 0.3913 -0.0458 -0.2963 50264TIP3 H160855 0.298 6.473 0.190 1.0889 -2.8016 0.5031 50264TIP3 H260856 0.421 6.489 0.275 1.9414 -1.4267 -0.9309 50265TIP3 OH260857 9.262 9.234 20.447 0.3949 -0.2553 -0.3352 50265TIP3 H160858 9.222 9.320 20.461 -0.2257 -0.6683 0.5617 50265TIP3 H260859 9.353 9.245 20.473 0.4877 0.2967 -0.8705 50266TIP3 OH260860 6.151 2.959 21.187 -0.0520 -0.4107 -0.4104 50266TIP3 H160861 6.110 2.909 21.258 -0.8745 0.7898 -0.0004 50266TIP3 H260862 6.242 2.969 21.213 -0.4468 0.3903 0.7152 50267TIP3 OH260863 2.392 5.086 0.012 -0.2575 0.0065 0.0667 50267TIP3 H160864 2.412 5.125 -0.074 -0.1522 -0.9927 -0.3859 50267TIP3 H260865 2.394 5.159 0.073 0.8245 0.5735 -0.6085 50268TIP3 OH260866 3.703 9.627 21.627 0.0169 -0.0242 -0.6382 50268TIP3 H160867 3.609 9.621 21.643 0.2105 -0.8419 0.2710 50268TIP3 H260868 3.711 9.689 21.554 -1.0939 1.9405 0.7875 50269TIP3 OH260869 5.335 1.147 22.276 -0.3625 -0.1377 1.1817 50269TIP3 H160870 5.413 1.198 22.298 1.0818 -1.8231 0.2908 50269TIP3 H260871 5.293 1.196 22.206 0.7084 0.0921 0.6763 50270TIP3 OH260872 2.429 0.997 2.808 0.1473 -0.4239 -0.0731 50270TIP3 H160873 2.380 1.028 2.884 -1.0838 0.0411 -1.0314 50270TIP3 H260874 2.475 1.075 2.776 -0.0560 -0.4105 -0.3352 50271TIP3 OH260875 3.274 2.476 21.577 -0.0484 -0.6542 0.8643 50271TIP3 H160876 3.271 2.569 21.601 -1.0928 -0.6477 0.7678 50271TIP3 H260877 3.252 2.476 21.483 -0.2389 -1.0084 0.9092 50272TIP3 OH260878 6.390 3.473 21.618 0.1412 0.0404 -0.2980 50272TIP3 H160879 6.341 3.392 21.603 1.6133 -1.3980 1.9797 50272TIP3 H260880 6.433 3.490 21.534 -2.0300 -0.1482 -1.5356 50273TIP3 OH260881 7.158 0.048 0.321 0.5444 -0.5389 0.3022 50273TIP3 H160882 7.094 0.118 0.310 0.9691 -0.1558 0.2446 50273TIP3 H260883 7.154 -0.001 0.239 -0.5962 -1.2938 0.7974 50274TIP3 OH260884 0.688 4.085 22.364 -0.0121 0.3091 -0.0139 50274TIP3 H160885 0.758 4.150 22.371 -0.4265 0.6614 1.3188 50274TIP3 H260886 0.679 4.067 22.271 1.7332 0.3850 -0.2164 50275TIP3 OH260887 2.072 11.294 14.738 -0.1685 -0.3825 -0.5269 50275TIP3 H160888 2.147 11.236 14.732 0.2257 -0.0824 1.1698 50275TIP3 H260889 2.006 11.253 14.683 0.9878 -1.0076 -1.5094 50276TIP3 OH260890 6.688 9.893 0.379 -0.3677 -0.0321 -0.0733 50276TIP3 H160891 6.707 9.965 0.319 0.0535 0.7886 1.0143 50276TIP3 H260892 6.595 9.876 0.366 -0.9040 1.8859 0.8495 50277TIP3 OH260893 4.773 3.245 0.388 0.0215 0.2760 0.5744 50277TIP3 H160894 4.827 3.191 0.329 -2.3393 -0.6350 -0.9172 50277TIP3 H260895 4.720 3.182 0.436 -1.0175 1.1685 0.6340 50278TIP3 OH260896 4.398 1.468 21.474 -0.1927 0.3970 0.1959 50278TIP3 H160897 4.491 1.485 21.488 -0.6968 2.4081 1.4115 50278TIP3 H260898 4.392 1.443 21.382 1.6544 -0.8136 0.3551 50279TIP3 OH260899 7.374 3.845 22.065 -0.5296 0.0620 0.4454 50279TIP3 H160900 7.456 3.844 22.015 -0.7643 -0.8486 0.0517 50279TIP3 H260901 7.395 3.802 22.148 -0.0065 2.0477 1.3990 50280TIP3 OH260902 3.498 7.774 12.705 0.5009 -0.4441 -0.3802 50280TIP3 H160903 3.404 7.772 12.683 0.4436 0.5213 -0.2398 50280TIP3 H260904 3.541 7.743 12.625 0.0190 -1.9558 -0.0830 50281TIP3 OH260905 8.496 8.175 19.074 -0.1308 -0.5718 0.4827 50281TIP3 H160906 8.493 8.247 19.137 -1.8859 -0.1250 -0.0629 50281TIP3 H260907 8.538 8.213 18.996 -1.7451 0.1215 -0.0792 50282TIP3 OH260908 4.856 1.084 1.997 -0.2009 0.8520 0.1270 50282TIP3 H160909 4.932 1.064 2.051 -0.6967 2.0528 1.3452 50282TIP3 H260910 4.892 1.109 1.912 0.6540 -0.2098 0.1580 50283TIP3 OH260911 8.288 2.464 0.101 0.4708 -0.3150 -0.3407 50283TIP3 H160912 8.304 2.501 0.187 -0.3225 -0.3027 -0.1939 50283TIP3 H260913 8.227 2.392 0.117 -3.1913 2.2857 -1.3191 50284TIP3 OH260914 7.918 7.721 21.125 0.4750 0.1224 -0.0687 50284TIP3 H160915 7.999 7.747 21.081 1.6700 2.1099 2.9015 50284TIP3 H260916 7.901 7.632 21.094 2.5380 0.4494 -2.4704 50285TIP3 OH260917 3.762 1.521 0.114 -0.2826 -0.3005 0.7096 50285TIP3 H160918 3.840 1.478 0.149 0.0824 -1.1939 -1.0905 50285TIP3 H260919 3.691 1.460 0.134 0.1173 -1.4388 -1.1370 50286TIP3 OH260920 10.331 4.598 0.699 0.1709 0.2295 -0.0451 50286TIP3 H160921 10.336 4.502 0.700 -1.4144 0.1358 0.1835 50286TIP3 H260922 10.258 4.618 0.640 0.2306 1.2901 0.2214 50287TIP3 OH260923 4.936 10.424 19.093 0.9298 0.1542 -0.0054 50287TIP3 H160924 5.018 10.375 19.093 1.0020 0.2697 -0.2709 50287TIP3 H260925 4.894 10.400 19.010 1.1134 0.7727 -0.2914 50288TIP3 OH260926 11.394 9.625 19.185 -0.2327 -0.2680 -0.0756 50288TIP3 H160927 11.367 9.575 19.108 -0.7400 -0.0296 -0.0517 50288TIP3 H260928 11.463 9.572 19.225 1.5367 0.5506 -1.8331 50289TIP3 OH260929 4.210 4.077 2.128 -0.5769 -0.8566 0.1311 50289TIP3 H160930 4.211 4.076 2.033 1.1151 1.1465 0.0471 50289TIP3 H260931 4.301 4.060 2.153 0.1021 3.0273 1.1203 50290TIP3 OH260932 5.439 8.081 3.316 -0.3521 0.4506 0.4140 50290TIP3 H160933 5.347 8.099 3.335 -0.0587 -0.3538 3.1578 50290TIP3 H260934 5.487 8.133 3.382 1.1113 0.1271 -0.3530 50291TIP3 OH260935 3.497 11.307 18.322 -0.2744 0.0842 -0.1962 50291TIP3 H160936 3.445 11.378 18.286 -0.9789 -0.2814 0.0805 50291TIP3 H260937 3.479 11.232 18.266 0.9421 0.2552 -0.8614 50292TIP3 OH260938 5.990 11.257 20.235 -0.2481 -0.2194 -0.2966 50292TIP3 H160939 6.070 11.269 20.184 0.8392 -1.4605 1.0106 50292TIP3 H260940 5.924 11.311 20.191 1.1083 0.2341 -1.8548 50293TIP3 OH260941 9.880 6.935 3.854 -0.3097 -0.3370 0.2544 50293TIP3 H160942 9.926 6.859 3.890 0.1000 -0.3464 -0.2766 50293TIP3 H260943 9.949 6.996 3.828 -0.6125 -0.0737 0.0494 50294TIP3 OH260944 11.411 3.110 0.419 -0.2172 0.4566 -0.3412 50294TIP3 H160945 11.485 3.124 0.477 -0.4328 1.9741 -0.3937 50294TIP3 H260946 11.335 3.108 0.477 -0.1877 -0.9055 -0.3077 50295TIP3 OH260947 1.065 6.054 0.956 -0.2619 0.2942 -0.2032 50295TIP3 H160948 1.151 6.042 0.995 -0.9273 -2.6869 0.5624 50295TIP3 H260949 1.083 6.090 0.869 1.8194 -1.0527 -0.3894 50296TIP3 OH260950 3.553 5.250 19.913 0.0236 0.2070 0.4053 50296TIP3 H160951 3.638 5.295 19.907 -0.6238 1.6018 1.1581 50296TIP3 H260952 3.568 5.180 19.976 0.7027 0.2383 0.2934 50297TIP3 OH260953 3.168 8.993 20.044 -0.3343 -0.0463 -0.2532 50297TIP3 H160954 3.149 8.899 20.052 0.4739 -0.1139 1.3959 50297TIP3 H260955 3.263 8.997 20.034 -0.4690 0.5757 -1.4415 50298TIP3 OH260956 8.502 6.682 1.227 -0.1732 -0.2640 0.0321 50298TIP3 H160957 8.545 6.695 1.142 -0.5568 -0.8523 -0.2590 50298TIP3 H260958 8.413 6.713 1.213 0.2324 1.2893 0.7371 50299TIP3 OH260959 7.782 4.446 20.839 0.4194 0.1554 -0.0489 50299TIP3 H160960 7.876 4.439 20.856 0.8538 1.6417 -1.5744 50299TIP3 H260961 7.742 4.381 20.897 2.3212 -0.0586 1.0940 50300TIP3 OH260962 3.340 1.278 1.058 0.2372 -0.1939 -0.4606 50300TIP3 H160963 3.354 1.306 1.149 0.6288 -0.9453 -0.2740 50300TIP3 H260964 3.425 1.290 1.016 -0.0945 0.7207 -0.9033 50301TIP3 OH260965 0.594 9.858 18.976 0.8516 -0.5498 0.1367 50301TIP3 H160966 0.504 9.833 18.954 0.1153 1.6781 0.3877 50301TIP3 H260967 0.588 9.892 19.065 1.9230 -0.1970 0.0776 50302TIP3 OH260968 5.697 11.401 19.836 -0.5846 0.0983 -0.4728 50302TIP3 H160969 5.726 11.440 19.754 -1.8776 -2.6143 -2.3789 50302TIP3 H260970 5.605 11.427 19.844 -0.8508 -0.7450 -0.6396 50303TIP3 OH260971 9.843 2.678 19.731 0.1039 -0.4932 0.1767 50303TIP3 H160972 9.786 2.677 19.654 0.2158 -1.5748 0.0948 50303TIP3 H260973 9.782 2.688 19.805 0.1347 2.9538 -0.0993 50304TIP3 OH260974 1.868 7.852 20.756 0.3882 -0.5724 0.1975 50304TIP3 H160975 1.792 7.910 20.751 0.1123 -0.9744 -0.4426 50304TIP3 H260976 1.838 7.775 20.805 -0.8435 -2.4880 -3.2343 50305TIP3 OH260977 6.752 0.473 18.467 -1.0525 0.4969 -0.2452 50305TIP3 H160978 6.813 0.547 18.463 -0.9123 0.3973 0.0243 50305TIP3 H260979 6.799 0.406 18.516 -0.8074 -0.1331 -1.3194 50306TIP3 OH260980 8.543 0.145 20.258 0.1606 -0.2827 -0.5091 50306TIP3 H160981 8.579 0.072 20.309 -0.5801 -0.3161 -0.0187 50306TIP3 H260982 8.619 0.197 20.234 0.6563 -0.9886 -0.5025 50307TIP3 OH260983 0.398 6.039 1.692 0.3883 0.5989 -0.0259 50307TIP3 H160984 0.407 5.946 1.675 0.5884 0.7296 -0.6411 50307TIP3 H260985 0.413 6.081 1.608 0.4887 1.2009 0.2845 50308TIP3 OH260986 7.237 2.645 19.549 -0.0636 0.0105 -0.0982 50308TIP3 H160987 7.189 2.570 19.514 -2.1356 -0.2237 2.8157 50308TIP3 H260988 7.313 2.606 19.592 -1.9436 -0.8583 2.8041 50309TIP3 OH260989 4.290 2.961 1.193 -0.1175 0.0253 -0.1155 50309TIP3 H160990 4.321 2.980 1.105 1.8926 -0.5160 0.4145 50309TIP3 H260991 4.285 2.865 1.197 0.4183 0.0097 0.5124 50310TIP3 OH260992 9.873 5.363 3.196 0.0726 0.3126 -0.2970 50310TIP3 H160993 9.893 5.449 3.161 0.5495 -0.0030 -0.8329 50310TIP3 H260994 9.904 5.366 3.287 2.0012 0.0729 -0.8972 50311TIP3 OH260995 2.361 4.981 20.072 -0.4616 -0.1851 -0.2662 50311TIP3 H160996 2.391 4.939 20.153 0.6970 -0.6430 -0.9086 50311TIP3 H260997 2.399 4.928 20.002 0.2060 1.3273 -1.1155 50312TIP3 OH260998 6.067 9.347 20.817 -0.0175 -0.0129 -0.2792 50312TIP3 H160999 6.077 9.254 20.796 -0.6616 -0.1287 -0.1123 50312TIP3 H261000 5.973 9.364 20.802 -0.0116 0.4753 0.2305 50313TIP3 OH261001 10.802 5.057 0.970 -0.4742 0.1404 -0.1012 50313TIP3 H161002 10.883 5.037 1.017 0.1114 0.3125 -1.0031 50313TIP3 H261003 10.831 5.098 0.888 -1.5242 1.2892 0.0811 50314TIP3 OH261004 6.164 5.069 3.271 0.8120 0.2357 0.5439 50314TIP3 H161005 6.126 4.993 3.315 0.4553 -1.5430 -2.5579 50314TIP3 H261006 6.092 5.109 3.224 1.5339 0.7631 -0.1474 50315TIP3 OH261007 7.694 1.829 3.595 -0.1017 0.7000 0.7571 50315TIP3 H161008 7.608 1.869 3.589 -0.0650 0.5673 -1.0669 50315TIP3 H261009 7.679 1.736 3.581 0.4324 0.8209 -0.9162 50316TIP3 OH261010 10.472 8.431 19.313 -0.3616 -0.2505 -0.0939 50316TIP3 H161011 10.497 8.499 19.251 1.6824 -0.2693 0.6423 50316TIP3 H261012 10.441 8.478 19.390 1.5419 -0.0580 0.6176 50317TIP3 OH261013 9.421 9.621 20.663 0.0156 0.1358 0.0337 50317TIP3 H161014 9.440 9.654 20.575 1.2717 1.2932 0.6956 50317TIP3 H261015 9.445 9.694 20.721 -0.6286 -0.6633 1.3500 50318TIP3 OH261016 7.962 4.239 2.621 0.2106 0.3935 -0.5175 50318TIP3 H161017 8.024 4.172 2.594 -1.2774 -1.7875 1.1511 50318TIP3 H261018 7.918 4.265 2.539 1.0482 -0.3743 -1.2356 50319TIP3 OH261019 0.341 0.143 2.017 0.1736 -0.3186 0.1160 50319TIP3 H161020 0.350 0.230 2.055 -0.2774 0.6693 -1.8617 50319TIP3 H261021 0.248 0.123 2.027 -0.1172 0.3019 -1.0727 50320TIP3 OH261022 7.258 9.192 3.818 -0.1684 -0.2220 -0.0747 50320TIP3 H161023 7.251 9.203 3.724 -1.8082 2.0371 0.2122 50320TIP3 H261024 7.260 9.281 3.853 -0.8700 -0.9627 2.0644 50321TIP3 OH261025 8.253 4.900 21.151 0.3759 -0.0224 -0.1795 50321TIP3 H161026 8.297 4.849 21.084 0.9099 1.1711 -0.7694 50321TIP3 H261027 8.321 4.917 21.217 0.3677 0.4444 -0.2889 50322TIP3 OH261028 9.455 7.921 18.972 0.5244 -0.2851 0.0586 50322TIP3 H161029 9.419 8.009 18.985 1.0872 -0.2666 1.6865 50322TIP3 H261030 9.515 7.908 19.046 -0.0640 -2.3007 0.2482 50323TIP3 OH261031 5.004 7.275 2.684 0.1349 -0.0742 0.1714 50323TIP3 H161032 4.987 7.181 2.690 -0.8057 0.1942 2.7229 50323TIP3 H261033 5.096 7.281 2.657 -0.0471 -1.6891 -0.9385 50324TIP3 OH261034 5.579 1.331 0.390 0.4129 0.1768 0.1446 50324TIP3 H161035 5.662 1.290 0.366 -0.0304 -0.2908 -0.6133 50324TIP3 H261036 5.514 1.263 0.378 0.0684 0.1029 2.1261 50325TIP3 OH261037 9.293 10.521 1.579 -0.2457 0.5409 -0.1664 50325TIP3 H161038 9.311 10.431 1.606 -1.8558 0.3616 0.4077 50325TIP3 H261039 9.317 10.574 1.656 0.0955 0.5451 -0.2739 50326TIP3 OH261040 10.182 2.509 18.818 0.2714 -0.1201 0.0553 50326TIP3 H161041 10.140 2.589 18.788 1.4354 0.7080 0.5980 50326TIP3 H261042 10.186 2.453 18.740 0.3823 0.7482 -0.5695 50327TIP3 OH261043 4.048 7.231 20.708 -0.0997 0.0588 -0.0132 50327TIP3 H161044 4.120 7.234 20.645 0.6610 -1.0604 0.7648 50327TIP3 H261045 3.978 7.185 20.663 0.3274 -0.4680 -0.1467 50328TIP3 OH261046 8.839 6.109 19.577 -0.5278 0.0847 0.6863 50328TIP3 H161047 8.790 6.124 19.496 -1.6197 0.4078 1.3854 50328TIP3 H261048 8.822 6.186 19.631 1.5980 0.7072 0.5771 50329TIP3 OH261049 6.659 4.490 3.649 0.0861 -0.3998 -0.3424 50329TIP3 H161050 6.620 4.534 3.724 0.8312 1.7796 -1.1509 50329TIP3 H261051 6.606 4.411 3.637 0.2208 -1.0927 2.6995 50330TIP3 OH261052 6.390 5.236 22.400 0.1299 -0.4488 0.0295 50330TIP3 H161053 6.325 5.250 22.469 -1.1284 -2.1689 -0.7207 50330TIP3 H261054 6.457 5.181 22.442 0.7914 0.7838 0.6219 50331TIP3 OH261055 0.019 4.741 20.643 0.1126 0.1188 0.1596 50331TIP3 H161056 -0.072 4.771 20.648 0.1200 0.2870 -0.6146 50331TIP3 H261057 0.070 4.812 20.683 0.1788 1.4197 -2.1048 50332TIP3 OH261058 8.718 8.336 3.062 0.5791 0.3623 0.4837 50332TIP3 H161059 8.675 8.334 2.976 -1.7800 -2.4613 1.5400 50332TIP3 H261060 8.806 8.302 3.046 -0.2000 -1.2253 -0.7377 50333TIP3 OH261061 5.090 8.034 20.632 -0.2134 0.0082 0.6993 50333TIP3 H161062 5.005 8.063 20.599 0.3796 3.4238 1.7805 50333TIP3 H261063 5.068 7.972 20.702 -1.8553 0.8051 0.9584 50334TIP3 OH261064 8.089 9.061 22.026 0.3281 0.4147 0.3109 50334TIP3 H161065 8.123 9.000 21.961 2.1138 0.2988 1.2992 50334TIP3 H261066 8.165 9.110 22.057 -0.7968 1.9996 0.7682 50335TIP3 OH261067 11.553 3.810 21.312 0.1933 -0.0304 0.5744 50335TIP3 H161068 11.556 3.895 21.355 -1.1287 -0.6928 2.0650 50335TIP3 H261069 11.547 3.746 21.384 -0.3832 -1.2822 -0.5322 50336TIP3 OH261070 11.169 9.300 19.726 -0.5385 0.1990 -0.4032 50336TIP3 H161071 11.254 9.328 19.761 -1.3298 1.7500 0.3484 50336TIP3 H261072 11.142 9.228 19.784 -0.4906 0.8028 0.3842 50337TIP3 OH261073 9.302 9.216 19.162 0.2421 -0.0524 -0.2959 50337TIP3 H161074 9.258 9.273 19.225 -1.3909 -2.0171 0.4523 50337TIP3 H261075 9.368 9.170 19.213 1.4013 0.9167 -0.8525 50338TIP3 OH261076 5.329 4.629 3.407 0.9464 0.5768 0.3336 50338TIP3 H161077 5.345 4.695 3.474 0.5609 0.7455 0.2632 50338TIP3 H261078 5.235 4.634 3.390 0.8535 -0.2155 0.5646 50339TIP3 OH261079 9.612 2.905 1.705 -0.2447 -0.2578 0.3565 50339TIP3 H161080 9.632 2.813 1.724 -0.6150 -0.2214 0.9571 50339TIP3 H261081 9.518 2.913 1.722 -0.3055 0.1323 -0.1258 50340TIP3 OH261082 5.779 0.829 19.855 -0.3886 0.3739 -0.3966 50340TIP3 H161083 5.754 0.742 19.886 1.0719 0.3197 0.7476 50340TIP3 H261084 5.770 0.824 19.760 1.3596 -1.6379 -0.5238 50341TIP3 OH261085 4.016 0.911 20.234 -0.5710 -0.0363 0.4984 50341TIP3 H161086 4.110 0.921 20.217 -0.0354 -1.5917 2.2402 50341TIP3 H261087 3.975 0.977 20.178 1.4221 -0.4256 -1.5626 50342TIP3 OH261088 0.380 11.488 20.505 -0.0629 -0.2815 0.5543 50342TIP3 H161089 0.422 11.436 20.574 1.3303 -1.5166 -1.1455 50342TIP3 H261090 0.450 11.508 20.444 -1.1175 1.4231 -0.1889 50343TIP3 OH261091 4.449 4.014 22.205 -0.2156 -0.0084 -0.7912 50343TIP3 H161092 4.436 4.102 22.240 -1.3548 0.5036 -2.3534 50343TIP3 H261093 4.488 3.964 22.277 -2.6016 0.8848 1.2577 50344TIP3 OH261094 9.471 1.240 1.694 0.5672 -0.6307 0.1065 50344TIP3 H161095 9.532 1.243 1.620 1.6901 -0.4997 1.0133 50344TIP3 H261096 9.523 1.270 1.769 -0.1211 -2.1227 1.2385 50345TIP3 OH261097 7.271 2.322 20.418 0.4037 0.0955 0.1632 50345TIP3 H161098 7.294 2.232 20.395 1.9235 0.4867 -0.0142 50345TIP3 H261099 7.350 2.356 20.461 -0.0976 1.3744 0.1197 50346TIP3 OH261100 8.588 9.261 21.277 0.4304 -0.0195 -0.4944 50346TIP3 H161101 8.537 9.333 21.316 2.3681 1.1111 0.0612 50346TIP3 H261102 8.582 9.275 21.183 -1.5649 -0.8627 -0.5567 50347TIP3 OH261103 2.166 3.935 1.822 0.0881 0.3977 -0.3550 50347TIP3 H161104 2.227 3.892 1.762 -1.6212 -1.5937 -0.7470 50347TIP3 H261105 2.082 3.934 1.777 -0.9700 0.0455 1.5068 50348TIP3 OH261106 10.063 4.280 2.001 0.1551 -0.1478 -0.3299 50348TIP3 H161107 10.132 4.344 1.985 -0.6619 0.9659 0.3985 50348TIP3 H261108 10.049 4.284 2.096 -0.5180 -0.7639 -0.3939 50349TIP3 OH261109 7.897 5.862 19.041 -0.9204 0.3913 -0.2502 50349TIP3 H161110 7.950 5.874 18.962 1.2354 1.4170 1.2419 50349TIP3 H261111 7.868 5.951 19.064 -0.0754 0.3732 1.0028 50350TIP3 OH261112 2.550 7.847 20.963 -0.1997 -0.7721 0.0461 50350TIP3 H161113 2.518 7.761 20.933 -0.3458 -0.6651 -0.1083 50350TIP3 H261114 2.560 7.837 21.058 -1.2898 -0.6190 0.1877 50351TIP3 OH261115 1.409 0.794 21.346 0.0684 -0.2109 0.3658 50351TIP3 H161116 1.431 0.868 21.289 -3.0154 0.3073 -0.3212 50351TIP3 H261117 1.458 0.721 21.309 -0.9322 0.3596 -2.3753 50352TIP3 OH261118 8.036 8.116 20.163 0.0931 -0.1692 0.2519 50352TIP3 H161119 8.079 8.185 20.214 0.3284 1.3473 -1.8422 50352TIP3 H261120 8.077 8.035 20.192 0.7815 0.7160 1.8464 50353TIP3 OH261121 7.698 2.102 0.498 0.2676 0.6508 0.2320 50353TIP3 H161122 7.682 2.009 0.483 -0.0402 0.7467 -0.0421 50353TIP3 H261123 7.640 2.126 0.571 -1.3209 1.1236 -1.1089 50354TIP3 OH261124 0.932 4.293 2.847 0.0531 0.4968 0.1246 50354TIP3 H161125 1.024 4.271 2.860 -0.1762 -0.8987 -0.4288 50354TIP3 H261126 0.891 4.211 2.819 -1.2191 1.2534 -0.3427 50355TIP3 OH261127 11.217 3.347 21.821 -0.1169 0.9241 0.8506 50355TIP3 H161128 11.288 3.285 21.836 -0.4278 0.1875 -0.6258 50355TIP3 H261129 11.174 3.317 21.741 -1.5783 1.8402 1.2451 50356TIP3 OH261130 10.768 4.299 2.398 0.3812 -0.1552 -0.1591 50356TIP3 H161131 10.819 4.318 2.320 0.9627 -3.1506 -0.6229 50356TIP3 H261132 10.723 4.217 2.378 -3.6541 1.6067 0.7452 50357TIP3 OH261133 2.667 4.287 20.333 0.4860 -0.3113 0.4710 50357TIP3 H161134 2.604 4.218 20.357 0.4895 -0.3759 0.2987 50357TIP3 H261135 2.690 4.329 20.416 -1.1213 0.8736 0.3803 50358TIP3 OH261136 0.091 5.829 20.400 0.2497 -0.5360 -0.0138 50358TIP3 H161137 0.131 5.818 20.314 -1.2003 -2.0503 -0.5599 50358TIP3 H261138 -0.003 5.825 20.383 -0.1392 1.3972 1.3960 50359TIP3 OH261139 6.429 2.268 20.728 0.6602 -0.5509 -0.0684 50359TIP3 H161140 6.395 2.325 20.659 2.2432 2.5810 1.5198 50359TIP3 H261141 6.512 2.235 20.694 2.4191 2.5315 0.8046 50360TIP3 OH261142 5.756 6.461 2.226 -0.9412 -0.1390 -0.4104 50360TIP3 H161143 5.850 6.459 2.207 -1.1138 -3.5167 -1.5485 50360TIP3 H261144 5.717 6.503 2.149 -0.4160 1.6973 0.2635 50361TIP3 OH261145 8.366 7.902 0.853 0.6172 -0.1862 0.0806 50361TIP3 H161146 8.427 7.831 0.832 1.3571 0.6684 -0.7765 50361TIP3 H261147 8.297 7.894 0.787 -0.0082 -0.8970 0.7958 50362TIP3 OH261148 4.594 7.280 13.178 -0.2232 0.1465 -0.2004 50362TIP3 H161149 4.661 7.245 13.120 0.5327 0.1067 0.6776 50362TIP3 H261150 4.534 7.207 13.192 0.2619 -0.2090 0.0393 50363TIP3 OH261151 1.608 7.346 18.689 0.7824 0.1629 0.0832 50363TIP3 H161152 1.577 7.286 18.621 0.6683 0.4803 -0.1479 50363TIP3 H261153 1.695 7.371 18.660 0.5365 0.6941 -0.2136 50364TIP3 OH261154 11.147 8.481 0.707 -0.1213 -0.7218 -0.0470 50364TIP3 H161155 11.199 8.468 0.628 -0.5661 2.6662 -1.0722 50364TIP3 H261156 11.056 8.479 0.676 -0.2982 0.7799 0.2830 50365TIP3 OH261157 9.323 9.807 19.201 0.1912 -0.2229 0.2897 50365TIP3 H161158 9.399 9.793 19.258 -0.5485 -1.0218 1.1165 50365TIP3 H261159 9.249 9.811 19.261 -0.5923 -0.8757 -0.6025 50366TIP3 OH261160 1.166 3.539 3.890 -0.3246 0.3110 0.4064 50366TIP3 H161161 1.252 3.497 3.898 0.1330 1.1145 -0.1680 50366TIP3 H261162 1.185 3.628 3.861 -1.4701 -0.4248 -3.1098 50367TIP3 OH261163 3.638 10.608 10.829 0.5562 -0.1239 0.1322 50367TIP3 H161164 3.554 10.626 10.871 0.4825 -1.4198 0.5871 50367TIP3 H261165 3.688 10.562 10.896 1.4369 0.1482 -0.3250 50368TIP3 OH261166 1.544 10.619 1.402 0.5718 0.0903 0.2178 50368TIP3 H161167 1.611 10.664 1.453 1.7575 -1.2659 -0.0938 50368TIP3 H261168 1.555 10.527 1.423 -0.8055 -0.2291 -0.3215 50369TIP3 OH261169 9.634 8.113 2.912 0.2870 0.0858 -0.9394 50369TIP3 H161170 9.701 8.162 2.960 -0.1413 -0.8127 0.6508 50369TIP3 H261171 9.661 8.021 2.922 -1.9274 -0.4469 1.1006 50370TIP3 OH261172 3.709 1.304 20.794 -0.6599 -0.2355 0.1853 50370TIP3 H161173 3.645 1.239 20.824 0.2478 -1.0798 0.3207 50370TIP3 H261174 3.775 1.253 20.748 -0.7460 0.7843 -1.1041 50371TIP3 OH261175 10.216 7.757 21.236 0.4369 0.0401 0.3156 50371TIP3 H161176 10.212 7.757 21.331 -2.3692 -1.2632 0.3024 50371TIP3 H261177 10.285 7.695 21.214 2.1171 1.4284 1.4320 50372TIP3 OH261178 8.177 8.949 3.305 0.5360 -0.5944 0.1030 50372TIP3 H161179 8.099 8.933 3.358 0.2479 -0.5484 -0.3016 50372TIP3 H261180 8.145 8.945 3.215 0.9400 -0.2329 -0.0546 50373TIP3 OH261181 9.456 7.589 22.152 1.0697 0.1708 -0.1663 50373TIP3 H161182 9.419 7.630 22.230 -1.6128 0.4157 -1.4684 50373TIP3 H261183 9.493 7.662 22.102 0.3196 0.4111 -0.3852 50374TIP3 OH261184 0.703 6.143 2.663 -0.4726 0.1450 0.0119 50374TIP3 H161185 0.652 6.080 2.713 1.1931 -1.2295 0.0591 50374TIP3 H261186 0.756 6.089 2.604 2.4109 1.3171 1.3553 50375TIP3 OH261187 1.246 6.572 21.333 -0.1239 0.2327 0.6157 50375TIP3 H161188 1.233 6.517 21.411 -2.4810 -0.6316 -0.3049 50375TIP3 H261189 1.208 6.521 21.262 0.7070 1.6287 -0.8768 50376TIP3 OH261190 4.383 7.664 21.320 -0.0461 -0.5695 -0.4198 50376TIP3 H161191 4.295 7.697 21.299 -0.5335 -1.5479 0.0188 50376TIP3 H261192 4.403 7.604 21.248 1.2280 1.3089 -1.7116 50377TIP3 OH261193 4.495 5.484 3.282 0.1488 -0.2747 -0.0229 50377TIP3 H161194 4.550 5.434 3.342 0.2047 -0.2351 -0.0408 50377TIP3 H261195 4.557 5.529 3.224 0.0774 -1.1535 -0.8020 50378TIP3 OH261196 6.842 2.998 21.582 -0.1716 -0.7013 0.2700 50378TIP3 H161197 6.912 3.036 21.636 -0.5148 -0.3256 0.4575 50378TIP3 H261198 6.888 2.958 21.509 0.3357 -1.6017 1.0567 50379TIP3 OH261199 0.101 2.787 0.792 -0.8960 0.3729 -0.8409 50379TIP3 H161200 0.102 2.787 0.696 -1.3467 -0.0897 -0.8495 50379TIP3 H261201 0.127 2.698 0.816 -0.6685 0.5221 -0.5284 50380TIP3 OH261202 10.111 1.026 20.498 0.2002 -0.6738 -0.4932 50380TIP3 H161203 10.023 1.017 20.462 0.4738 0.2542 -1.4593 50380TIP3 H261204 10.109 1.108 20.548 0.3222 -1.0238 0.0972 50381TIP3 OH261205 6.522 0.746 19.440 -0.3762 -0.2703 0.1388 50381TIP3 H161206 6.441 0.695 19.450 0.0910 -1.0765 -0.1646 50381TIP3 H261207 6.495 0.823 19.389 -0.9063 -0.6291 -0.1268 50382TIP3 OH261208 5.138 10.977 20.791 0.1576 -0.2499 -0.0833 50382TIP3 H161209 5.230 10.998 20.777 -0.1369 0.3887 -1.1847 50382TIP3 H261210 5.091 11.057 20.767 -0.7089 -0.6850 0.1144 50383TIP3 OH261211 2.505 3.527 3.268 0.2805 0.4246 -0.2010 50383TIP3 H161212 2.427 3.555 3.317 0.1834 -1.5930 0.9138 50383TIP3 H261213 2.556 3.607 3.256 -0.8510 1.3881 1.1137 50384TIP3 OH261214 2.427 3.347 19.559 0.0541 0.0044 0.2214 50384TIP3 H161215 2.458 3.281 19.621 -1.0817 -1.2663 -0.5153 50384TIP3 H261216 2.505 3.400 19.539 1.2601 -1.7535 0.0622 50385TIP3 OH261217 11.223 4.604 20.198 0.2736 0.4548 0.9767 50385TIP3 H161218 11.179 4.675 20.152 -0.5526 -0.3720 0.4845 50385TIP3 H261219 11.161 4.576 20.265 0.5166 0.0678 1.0461 50386TIP3 OH261220 5.897 7.552 1.794 -0.8423 0.8594 0.2828 50386TIP3 H161221 5.977 7.595 1.822 -0.6760 0.7830 -0.0648 50386TIP3 H261222 5.865 7.506 1.872 0.1335 -0.1632 0.1006 50387TIP3 OH261223 4.771 2.851 2.277 0.2772 1.0297 0.0988 50387TIP3 H161224 4.785 2.941 2.248 0.4037 0.8848 -0.2979 50387TIP3 H261225 4.848 2.803 2.246 -0.5684 0.4369 -1.1817 50388TIP3 OH261226 6.170 9.905 0.192 0.0533 -0.0601 -0.3557 50388TIP3 H161227 6.196 9.887 0.282 1.5072 -2.6780 -1.1931 50388TIP3 H261228 6.115 9.831 0.167 1.4356 -0.5346 -2.2373 50389TIP3 OH261229 5.141 8.448 20.793 0.3797 -0.0932 0.2709 50389TIP3 H161230 5.059 8.495 20.809 0.5993 0.9013 -1.2738 50389TIP3 H261231 5.181 8.495 20.720 0.8323 -2.4285 -1.0975 50390TIP3 OH261232 3.347 4.412 20.217 0.4127 -0.2434 0.0951 50390TIP3 H161233 3.408 4.484 20.203 -0.4807 0.3276 -1.0172 50390TIP3 H261234 3.403 4.337 20.236 1.4891 0.1698 -1.2871 50391TIP3 OH261235 4.573 6.995 2.225 -0.5479 0.6142 -0.2312 50391TIP3 H161236 4.633 7.050 2.275 1.2173 -0.2531 -1.2970 50391TIP3 H261237 4.629 6.930 2.183 -2.3901 -1.0766 -0.2434 50392TIP3 OH261238 2.142 1.978 0.309 0.5873 0.8426 0.8099 50392TIP3 H161239 2.160 2.026 0.229 0.6649 -0.9368 -0.3117 50392TIP3 H261240 2.221 1.990 0.362 0.7127 1.6938 0.4440 50393TIP3 OH261241 10.584 10.188 1.610 0.0671 0.4314 0.1694 50393TIP3 H161242 10.545 10.275 1.601 0.0211 0.3677 -0.3053 50393TIP3 H261243 10.538 10.135 1.545 1.5209 0.5584 -1.0252 50394TIP3 OH261244 1.968 3.822 0.454 0.1970 0.6645 0.2039 50394TIP3 H161245 1.945 3.797 0.543 -1.3144 2.3901 0.3535 50394TIP3 H261246 1.990 3.915 0.460 1.1788 0.5417 -1.0515 50395TIP3 OH261247 11.259 10.499 19.874 0.1829 -0.1857 0.1196 50395TIP3 H161248 11.268 10.491 19.779 -0.7985 -1.3171 0.1053 50395TIP3 H261249 11.165 10.514 19.888 0.4522 0.9854 0.8678 50396TIP3 OH261250 6.242 1.607 21.845 -0.3001 -0.2820 -0.1078 50396TIP3 H161251 6.292 1.645 21.917 0.8043 -0.4882 -0.7418 50396TIP3 H261252 6.299 1.539 21.809 0.1325 1.2067 -2.5138 50397TIP3 OH261253 0.799 4.237 1.311 0.5487 0.0219 0.3701 50397TIP3 H161254 0.750 4.239 1.393 -0.4611 0.3606 -0.2299 50397TIP3 H261255 0.774 4.318 1.266 0.7526 -0.3753 -0.4681 50398TIP3 OH261256 10.117 7.375 3.731 0.0909 -0.1562 0.1338 50398TIP3 H161257 10.202 7.341 3.758 0.5592 -0.3498 -1.5148 50398TIP3 H261258 10.120 7.468 3.754 0.5014 -0.2795 0.6114 50399TIP3 OH261259 6.639 11.534 0.329 -0.6365 -0.0295 0.3198 50399TIP3 H161260 6.700 11.608 0.333 -2.8678 1.9533 0.4862 50399TIP3 H261261 6.581 11.547 0.404 -2.2177 -0.8626 -0.6978 50400TIP3 OH261262 4.802 5.201 0.194 0.0186 0.0987 0.0075 50400TIP3 H161263 4.855 5.189 0.115 0.4973 -0.6251 0.4234 50400TIP3 H261264 4.864 5.192 0.267 -0.5667 -0.1426 0.4876 50401TIP3 OH261265 11.379 9.617 2.961 0.6363 0.0455 -0.3971 50401TIP3 H161266 11.375 9.533 2.916 2.8429 -0.8929 0.9451 50401TIP3 H261267 11.307 9.615 3.024 0.7231 -0.8838 -0.3210 50402TIP3 OH261268 9.846 6.585 1.607 0.8473 0.0254 0.0058 50402TIP3 H161269 9.917 6.525 1.587 0.5145 -1.2154 2.2708 50402TIP3 H261270 9.843 6.589 1.702 -0.2122 2.3837 -0.0471 50403TIP3 OH261271 8.207 5.537 1.973 0.2484 0.4588 0.5114 50403TIP3 H161272 8.187 5.589 2.051 -0.8129 2.0940 -0.7839 50403TIP3 H261273 8.177 5.591 1.900 -0.0647 -1.6018 -0.9752 50404TIP3 OH261274 6.323 10.167 20.411 -0.8771 0.2526 0.3456 50404TIP3 H161275 6.275 10.164 20.494 0.7597 0.8177 1.3636 50404TIP3 H261276 6.413 10.145 20.434 -0.8058 -2.0953 -1.7068 50405TIP3 OH261277 2.497 9.343 0.602 0.4144 0.4477 0.4207 50405TIP3 H161278 2.504 9.247 0.594 1.1601 0.5820 -1.1580 50405TIP3 H261279 2.552 9.376 0.530 -0.9824 2.0469 0.0350 50406TIP3 OH261280 5.401 11.216 20.983 0.1768 0.2026 -0.0601 50406TIP3 H161281 5.417 11.122 20.975 -0.1921 0.1545 -0.2541 50406TIP3 H261282 5.317 11.230 20.940 1.3118 0.9861 -2.1346 50407TIP3 OH261283 4.150 11.202 2.944 -0.1207 -0.1135 -0.0160 50407TIP3 H161284 4.104 11.118 2.948 -0.2679 -0.1454 -1.6305 50407TIP3 H261285 4.094 11.263 2.991 -0.9814 -0.5312 -0.4746 50408TIP3 OH261286 11.167 10.605 1.862 0.2826 -0.2066 -0.0609 50408TIP3 H161287 11.112 10.547 1.810 -0.6813 0.2014 0.4802 50408TIP3 H261288 11.256 10.573 1.846 -0.0667 -0.7021 -1.1730 50409TIP3 OH261289 9.007 9.805 22.383 -0.5239 -0.1080 0.2603 50409TIP3 H161290 9.091 9.839 22.350 -1.1202 2.2106 0.9184 50409TIP3 H261291 8.959 9.781 22.304 -0.3929 1.5303 -0.3698 50410TIP3 OH261292 8.529 7.647 2.890 -0.7980 0.2089 -0.9023 50410TIP3 H161293 8.448 7.690 2.917 0.1038 0.9647 0.8034 50410TIP3 H261294 8.559 7.696 2.813 -1.5923 0.3654 -1.1156 50411TIP3 OH261295 8.461 2.041 3.223 0.5156 0.3438 0.2138 50411TIP3 H161296 8.418 2.101 3.162 1.0743 0.6196 0.0954 50411TIP3 H261297 8.490 1.968 3.168 -2.0695 -1.1476 0.6285 50412TIP3 OH261298 9.601 7.766 20.219 -0.0134 0.4239 0.1829 50412TIP3 H161299 9.553 7.701 20.269 0.8785 0.0438 0.5634 50412TIP3 H261300 9.572 7.850 20.253 -0.4667 0.2031 0.3423 50413TIP3 OH261301 11.401 11.473 0.182 0.5172 0.1966 0.1250 50413TIP3 H161302 11.492 11.502 0.187 -0.0304 2.3050 -0.9401 50413TIP3 H261303 11.364 11.522 0.109 -1.6552 -0.0995 0.9427 50414TIP3 OH261304 8.665 11.018 0.730 -0.3200 -0.2411 0.4854 50414TIP3 H161305 8.575 11.039 0.757 -0.4379 0.2903 -0.2969 50414TIP3 H261306 8.672 11.051 0.640 1.2468 1.4541 1.1604 50415TIP3 OH261307 2.603 1.984 21.028 0.0616 -0.4771 1.0020 50415TIP3 H161308 2.630 1.921 20.961 -0.4327 -0.3442 0.6704 50415TIP3 H261309 2.674 1.983 21.092 1.4019 0.6826 -0.3887 50416TIP3 OH261310 8.155 3.638 2.887 0.0745 0.1977 -0.2661 50416TIP3 H161311 8.096 3.586 2.942 -0.4750 -0.9829 -1.8863 50416TIP3 H261312 8.199 3.573 2.831 1.0672 1.2938 -0.8098 50417TIP3 OH261313 8.882 4.058 2.805 0.2946 -0.2456 0.2551 50417TIP3 H161314 8.904 3.967 2.825 -0.1271 -0.6244 -0.9073 50417TIP3 H261315 8.787 4.061 2.801 0.2387 0.5576 1.5672 50418TIP3 OH261316 5.842 1.226 0.368 0.7658 0.0185 0.2706 50418TIP3 H161317 5.856 1.132 0.379 -1.2968 -0.4362 -0.4078 50418TIP3 H261318 5.913 1.255 0.311 2.4160 -0.7482 1.8493 50419TIP3 OH261319 8.428 2.406 20.045 -0.0728 -0.4962 0.2148 50419TIP3 H161320 8.348 2.355 20.054 0.3719 -0.9482 1.8319 50419TIP3 H261321 8.414 2.483 20.100 -0.2253 0.5353 -1.1924 50420TIP3 OH261322 4.525 0.047 22.000 0.0618 -0.1113 -0.1144 50420TIP3 H161323 4.512 -0.023 22.064 1.7479 -1.5683 -1.2783 50420TIP3 H261324 4.541 0.001 21.917 0.6907 1.6667 -1.0314 50421TIP3 OH261325 6.559 1.141 21.261 -0.2924 -0.1245 0.2561 50421TIP3 H161326 6.573 1.050 21.232 -1.5403 -0.0906 -0.5140 50421TIP3 H261327 6.532 1.187 21.182 -0.6593 0.6970 0.8485 50422TIP3 OH261328 9.110 11.214 21.011 0.4788 -0.1062 0.1287 50422TIP3 H161329 9.135 11.294 20.965 1.2752 0.0233 0.7444 50422TIP3 H261330 9.185 11.195 21.068 -0.8528 0.3279 2.1560 50423TIP3 OH261331 8.610 5.063 0.839 -0.0452 0.2623 0.0696 50423TIP3 H161332 8.655 5.028 0.761 -0.0558 -0.8094 0.5240 50423TIP3 H261333 8.680 5.077 0.903 -0.0720 0.8788 -0.0315 50424TIP3 OH261334 9.279 5.647 20.448 0.6799 0.3956 -0.6755 50424TIP3 H161335 9.336 5.569 20.449 2.5550 1.7022 0.3281 50424TIP3 H261336 9.323 5.709 20.506 -0.4977 2.4106 -1.8500 50425TIP3 OH261337 9.370 11.550 1.369 -0.4328 0.1279 0.2172 50425TIP3 H161338 9.279 11.576 1.354 -0.5082 0.0776 0.5695 50425TIP3 H261339 9.391 11.585 1.456 0.4940 1.7867 -0.6070 50426TIP3 OH261340 0.324 2.063 21.040 0.2481 0.4639 -0.4105 50426TIP3 H161341 0.328 1.992 21.104 1.0412 0.6457 -0.2470 50426TIP3 H261342 0.236 2.058 21.003 -0.3595 0.5774 0.9666 50427TIP3 OH261343 7.142 4.834 21.232 0.0800 0.6031 0.2268 50427TIP3 H161344 7.107 4.843 21.321 0.4242 -3.1106 0.8902 50427TIP3 H261345 7.064 4.819 21.177 0.0885 -1.0480 0.6174 50428TIP3 OH261346 7.617 5.924 16.992 -0.5967 0.2342 0.1048 50428TIP3 H161347 7.588 5.940 16.902 -1.4746 -1.2662 0.0865 50428TIP3 H261348 7.569 5.990 17.044 -0.3892 0.8495 -0.4710 50429TIP3 OH261349 7.159 7.700 1.997 -0.4493 -0.3607 -0.0248 50429TIP3 H161350 7.152 7.742 2.084 -1.8151 -1.6549 0.5250 50429TIP3 H261351 7.114 7.761 1.938 0.3113 0.4334 0.1917 50430TIP3 OH261352 7.824 1.978 21.151 0.2834 0.2992 0.5807 50430TIP3 H161353 7.797 1.886 21.153 -0.2592 0.4653 1.1805 50430TIP3 H261354 7.821 2.006 21.242 -1.9563 1.5830 0.1777 50431TIP3 OH261355 6.345 9.088 21.624 0.1473 -0.0315 -0.3388 50431TIP3 H161356 6.257 9.124 21.615 0.5524 0.8818 -0.8760 50431TIP3 H261357 6.334 8.994 21.614 -1.0929 -0.2257 2.1906 50432TIP3 OH261358 11.036 1.172 2.681 0.2146 -0.1385 0.2338 50432TIP3 H161359 11.126 1.204 2.677 -0.0896 0.6188 -1.4039 50432TIP3 H261360 10.993 1.213 2.606 -1.4302 -0.7040 0.8332 50433TIP3 OH261361 8.684 0.627 19.384 -0.2793 0.3758 -0.4081 50433TIP3 H161362 8.702 0.605 19.293 -0.8112 -0.4871 -0.3131 50433TIP3 H261363 8.657 0.719 19.382 -0.3915 0.3317 -1.1317 50434TIP3 OH261364 2.283 1.519 0.717 0.0241 -0.6228 0.4203 50434TIP3 H161365 2.260 1.562 0.634 2.2669 -0.8015 -0.3570 50434TIP3 H261366 2.260 1.427 0.704 -2.6997 -0.1349 1.2679 50435TIP3 OH261367 2.765 3.076 19.624 -0.4453 -0.4307 -0.1802 50435TIP3 H161368 2.750 3.016 19.551 -1.4534 -0.2082 -0.1660 50435TIP3 H261369 2.724 3.034 19.699 -0.9281 0.1513 -0.1118 50436TIP3 OH261370 9.168 9.603 19.655 -0.2095 -0.3814 -0.4005 50436TIP3 H161371 9.190 9.555 19.575 -0.8646 0.0636 -0.8547 50436TIP3 H261372 9.227 9.567 19.721 0.3039 -0.7948 -1.0673 50437TIP3 OH261373 1.242 0.897 20.305 0.1611 0.0145 -0.1679 50437TIP3 H161374 1.150 0.907 20.282 -0.4210 0.8345 2.2412 50437TIP3 H261375 1.287 0.888 20.221 -1.9531 0.8783 -1.4661 50438TIP3 OH261376 1.707 0.725 21.687 -0.4532 -0.5394 -0.0998 50438TIP3 H161377 1.611 0.726 21.683 -0.6028 1.4904 1.7324 50438TIP3 H261378 1.727 0.713 21.780 0.9162 2.1521 0.0615 50439TIP3 OH261379 7.535 0.694 2.734 0.6815 -0.0332 -0.3715 50439TIP3 H161380 7.489 0.615 2.763 0.7798 0.1469 0.2913 50439TIP3 H261381 7.482 0.767 2.768 -0.6802 0.2789 -2.8597 50440TIP3 OH261382 5.623 3.455 3.367 -0.5118 -0.0476 -0.2197 50440TIP3 H161383 5.550 3.411 3.322 -0.2914 -2.6193 1.6916 50440TIP3 H261384 5.660 3.387 3.424 0.9285 2.2721 1.7913 50441TIP3 OH261385 10.122 0.966 22.362 -0.1906 0.0859 0.6310 50441TIP3 H161386 10.218 0.963 22.355 -0.2049 0.3946 0.2527 50441TIP3 H261387 10.095 1.022 22.290 -0.9034 -2.7024 -1.4775 50442TIP3 OH261388 4.954 1.411 3.373 -0.0543 -0.4065 -0.6082 50442TIP3 H161389 4.960 1.466 3.295 -0.9875 -0.3829 -0.6756 50442TIP3 H261390 4.863 1.418 3.400 0.7477 1.8537 2.1167 50443TIP3 OH261391 0.563 4.028 21.089 -0.2408 0.4376 -1.1273 50443TIP3 H161392 0.524 4.086 21.154 -0.5877 -0.6833 -0.3057 50443TIP3 H261393 0.657 4.045 21.095 -0.1742 -0.3480 0.3882 50444TIP3 OH261394 7.907 9.686 1.959 -0.3584 -0.1118 -1.0011 50444TIP3 H161395 7.827 9.653 1.921 -1.1328 0.9184 -0.3301 50444TIP3 H261396 7.880 9.726 2.042 0.5955 1.5411 -1.4340 50445TIP3 OH261397 3.564 5.525 21.476 0.4193 0.3517 -0.1400 50445TIP3 H161398 3.506 5.601 21.479 2.0204 1.5925 1.4856 50445TIP3 H261399 3.528 5.471 21.406 -2.2006 1.4163 0.2314 50446TIP3 OH261400 10.872 5.927 2.930 -0.1958 0.4343 -0.6370 50446TIP3 H161401 10.787 5.954 2.965 1.0039 0.2514 2.7617 50446TIP3 H261402 10.913 6.009 2.901 0.1065 1.1964 1.7514 50447TIP3 OH261403 2.536 5.568 20.590 -0.6107 -0.2205 0.4104 50447TIP3 H161404 2.537 5.614 20.674 -1.9517 -0.4538 0.5733 50447TIP3 H261405 2.520 5.477 20.612 0.3945 -0.5125 -0.0237 50448TIP3 OH261406 3.099 11.006 18.604 -0.0393 -0.0044 0.2050 50448TIP3 H161407 3.064 11.078 18.552 -0.1637 -0.4573 -0.3400 50448TIP3 H261408 3.165 10.965 18.548 -1.6522 -1.8216 -0.4616 50449TIP3 OH261409 6.151 1.290 9.433 0.1867 0.2392 0.9104 50449TIP3 H161410 6.112 1.371 9.401 0.4673 0.2275 0.5423 50449TIP3 H261411 6.197 1.317 9.513 1.0518 0.6309 0.3039 50450TIP3 OH261412 5.054 3.044 0.738 0.1931 0.3469 0.0114 50450TIP3 H161413 5.006 2.961 0.736 0.0016 0.4605 -2.3553 50450TIP3 H261414 5.021 3.088 0.817 -1.0680 -1.0265 0.3104 50451TIP3 OH261415 10.125 6.352 19.197 0.1584 -0.3649 0.1941 50451TIP3 H161416 10.109 6.264 19.163 0.8201 -0.7071 0.7472 50451TIP3 H261417 10.211 6.376 19.163 1.2216 -1.0468 2.2284 50452TIP3 OH261418 7.191 10.340 3.569 -0.0949 0.0385 0.0533 50452TIP3 H161419 7.258 10.402 3.540 -0.5042 0.1356 -0.7106 50452TIP3 H261420 7.241 10.268 3.608 0.4979 -0.2019 -1.0966 50453TIP3 OH261421 10.163 4.111 21.652 0.0870 -1.1752 -0.3096 50453TIP3 H161422 10.105 4.035 21.645 -2.1472 0.5020 -1.2648 50453TIP3 H261423 10.196 4.124 21.563 0.7420 -1.2039 -0.0806 50454TIP3 OH261424 3.889 1.595 12.904 -0.2638 -0.3464 -0.2405 50454TIP3 H161425 3.950 1.574 12.834 0.2024 -1.0104 0.3507 50454TIP3 H261426 3.805 1.560 12.873 -0.1657 -0.2082 -0.6733 50455TIP3 OH261427 8.153 9.645 21.005 -0.8829 0.3159 0.2463 50455TIP3 H161428 8.078 9.659 20.947 -0.3597 -0.8905 -0.7785 50455TIP3 H261429 8.166 9.729 21.048 -1.9883 0.9316 -0.5664 50456TIP3 OH261430 1.924 4.745 20.591 0.0217 0.2648 -0.1420 50456TIP3 H161431 1.922 4.840 20.585 -0.9126 0.2830 0.1722 50456TIP3 H261432 1.911 4.727 20.684 1.3671 -0.1582 -0.0243 50457TIP3 OH261433 7.230 9.788 2.164 0.1571 0.2193 0.3905 50457TIP3 H161434 7.292 9.844 2.210 0.0185 0.7303 -0.0304 50457TIP3 H261435 7.162 9.847 2.133 -0.0849 -0.2089 0.0856 50458TIP3 OH261436 5.357 9.378 0.634 -0.2773 0.8416 -0.4577 50458TIP3 H161437 5.436 9.433 0.638 -0.4252 1.0216 0.0442 50458TIP3 H261438 5.296 9.419 0.695 0.5266 -1.3353 2.0189 50459TIP3 OH261439 7.401 9.071 3.406 0.5128 -0.0552 0.2924 50459TIP3 H161440 7.340 9.120 3.461 0.4230 -0.6120 0.6964 50459TIP3 H261441 7.413 9.126 3.329 0.6444 0.7435 0.8686 50460TIP3 OH261442 3.591 6.799 20.671 -0.1458 0.2227 -0.4404 50460TIP3 H161443 3.630 6.733 20.728 -2.4100 -0.9375 -0.1589 50460TIP3 H261444 3.576 6.874 20.729 -1.5699 -0.6183 0.3500 50461TIP3 OH261445 4.558 11.213 19.446 0.5483 0.1838 0.8512 50461TIP3 H161446 4.479 11.183 19.490 0.5021 -1.3445 -0.1815 50461TIP3 H261447 4.527 11.275 19.380 0.0034 -1.3219 -0.3830 50462TIP3 OH261448 6.099 2.632 2.746 -0.0093 0.0274 -0.2125 50462TIP3 H161449 6.173 2.692 2.740 0.0277 -0.0929 -1.3567 50462TIP3 H261450 6.039 2.663 2.677 -0.5221 -0.5263 -0.0187 50463TIP3 OH261451 9.998 0.356 19.622 0.2677 -0.2236 0.1166 50463TIP3 H161452 9.951 0.419 19.567 -0.6878 -0.0047 1.1521 50463TIP3 H261453 9.935 0.286 19.637 1.0760 -1.0812 -0.4002 50464TIP3 OH261454 8.707 10.301 19.283 -0.0152 0.5607 0.3398 50464TIP3 H161455 8.692 10.226 19.341 0.0854 0.7790 0.6513 50464TIP3 H261456 8.663 10.278 19.201 0.7039 -0.1890 0.1595 50465TIP3 OH261457 5.089 3.010 1.477 -0.3316 0.3937 -0.7950 50465TIP3 H161458 5.103 2.921 1.446 1.6392 0.3426 0.0731 50465TIP3 H261459 5.005 3.008 1.522 0.9335 -1.8250 1.7654 50466TIP3 OH261460 8.218 2.948 20.478 -0.3712 -0.1658 -0.6248 50466TIP3 H161461 8.153 2.887 20.514 0.2466 -0.9522 -0.7961 50466TIP3 H261462 8.252 2.994 20.555 2.3927 -3.2546 0.2536 50467TIP3 OH261463 9.845 3.044 1.741 -0.2625 0.1658 -0.1478 50467TIP3 H161464 9.769 2.987 1.752 -0.0039 -0.0237 0.7550 50467TIP3 H261465 9.815 3.113 1.683 -1.3743 0.5283 0.8290 50468TIP3 OH261466 1.636 1.282 0.343 -0.1312 0.0754 0.2271 50468TIP3 H161467 1.559 1.257 0.291 -0.0523 -0.1004 0.1941 50468TIP3 H261468 1.638 1.377 0.337 0.2126 0.0272 -0.5711 50469TIP3 OH261469 8.645 8.778 22.422 -0.4080 0.3929 0.2644 50469TIP3 H161470 8.585 8.809 22.354 -0.5447 0.5885 0.4746 50469TIP3 H261471 8.588 8.752 22.495 -0.2808 -0.1090 0.1929 50470TIP3 OH261472 4.542 10.985 2.406 -0.4913 0.2668 -0.7691 50470TIP3 H161473 4.570 10.894 2.404 1.6503 0.8759 -2.3721 50470TIP3 H261474 4.455 10.984 2.366 -0.6100 -1.0863 -0.5269 50471TIP3 OH261475 6.148 6.657 0.581 0.6735 0.1195 -0.3207 50471TIP3 H161476 6.135 6.594 0.651 1.0383 -0.2658 -0.5958 50471TIP3 H261477 6.107 6.737 0.613 0.8127 -0.0609 0.3132 50472TIP3 OH261478 7.437 10.925 19.965 0.4643 -0.1207 -0.3936 50472TIP3 H161479 7.452 11.016 19.993 -0.9477 -0.6342 2.3874 50472TIP3 H261480 7.482 10.872 20.031 1.1482 -1.5051 -1.8964 50473TIP3 OH261481 0.400 3.194 0.428 -0.3092 -0.4203 0.5231 50473TIP3 H161482 0.479 3.218 0.380 0.0040 -0.6925 0.9055 50473TIP3 H261483 0.385 3.102 0.405 -0.4418 -0.4061 0.5545 50474TIP3 OH261484 10.747 7.573 22.247 0.3418 0.7123 -0.8599 50474TIP3 H161485 10.731 7.522 22.327 0.3495 -0.0941 -1.3645 50474TIP3 H261486 10.662 7.580 22.205 0.1795 1.8734 -0.3634 50475TIP3 OH261487 1.522 11.175 20.984 0.2882 0.2335 -0.5352 50475TIP3 H161488 1.594 11.149 21.041 -0.5344 1.4803 1.1579 50475TIP3 H261489 1.470 11.095 20.972 0.9092 -0.2270 -0.2018 50476TIP3 OH261490 3.357 5.137 20.972 0.3794 -0.0581 0.5717 50476TIP3 H161491 3.390 5.227 20.973 -1.7507 0.7819 1.3909 50476TIP3 H261492 3.429 5.085 20.935 1.4528 2.0567 -0.4722 50477TIP3 OH261493 7.280 1.212 2.013 0.3328 0.0404 -0.8033 50477TIP3 H161494 7.205 1.166 2.049 -0.2276 0.5574 -1.2678 50477TIP3 H261495 7.356 1.163 2.043 -0.0003 1.0357 2.0071 50478TIP3 OH261496 0.823 1.516 0.266 -0.0954 0.0651 0.1069 50478TIP3 H161497 0.855 1.451 0.328 -0.2527 0.1755 0.3057 50478TIP3 H261498 0.901 1.565 0.240 -0.3417 1.6840 2.1410 50479TIP3 OH261499 7.261 10.851 21.230 -0.1004 0.1095 -0.1087 50479TIP3 H161500 7.192 10.787 21.212 -1.2909 1.3702 -0.1625 50479TIP3 H261501 7.321 10.805 21.288 -1.2369 -0.8566 0.3515 50480TIP3 OH261502 9.251 0.508 21.782 0.5040 -0.1537 -0.0808 50480TIP3 H161503 9.291 0.558 21.712 0.1157 -0.1556 -0.3061 50480TIP3 H261504 9.321 0.495 21.846 0.4746 1.1335 0.2337 50481TIP3 OH261505 5.884 10.539 19.436 -0.4704 0.3069 -0.6280 50481TIP3 H161506 5.818 10.514 19.371 -0.4067 0.7071 -0.8511 50481TIP3 H261507 5.833 10.579 19.507 -0.5606 -0.3312 -0.3282 50482TIP3 OH261508 9.794 0.923 1.434 -0.7689 0.4212 0.7986 50482TIP3 H161509 9.773 0.830 1.439 -0.7988 0.2905 -0.9257 50482TIP3 H261510 9.883 0.930 1.467 -1.0564 -0.0804 1.7200 50483TIP3 OH261511 3.676 8.899 1.285 -0.3241 0.1945 0.2105 50483TIP3 H161512 3.754 8.949 1.261 -1.6794 1.1554 -2.5786 50483TIP3 H261513 3.709 8.829 1.342 2.7749 -0.1439 -1.7686 50484TIP3 OH261514 6.916 2.008 20.812 -0.0019 0.9191 0.3451 50484TIP3 H161515 6.849 1.946 20.837 1.4135 -0.6237 0.4998 50484TIP3 H261516 6.917 2.073 20.883 0.9536 -0.9364 2.1350 50485TIP3 OH261517 1.379 6.022 0.277 -0.4746 1.0008 0.2899 50485TIP3 H161518 1.377 6.117 0.286 -2.0563 1.0700 -0.5327 50485TIP3 H261519 1.392 6.007 0.184 0.0931 0.3878 0.4586 50486TIP3 OH261520 8.040 10.344 20.541 0.0516 0.0386 0.5737 50486TIP3 H161521 7.976 10.319 20.608 1.7492 0.3079 2.3894 50486TIP3 H261522 8.085 10.420 20.578 -0.0868 1.3102 -1.6777 50487TIP3 OH261523 5.221 1.942 1.199 -0.9787 0.0996 -0.4567 50487TIP3 H161524 5.231 1.986 1.115 2.4528 0.5793 0.0701 50487TIP3 H261525 5.222 1.848 1.176 0.0418 0.2203 -0.9926 50488TIP3 OH261526 10.415 7.001 21.520 0.0627 0.4899 0.0462 50488TIP3 H161527 10.343 7.060 21.542 -0.8939 -0.2342 -1.0274 50488TIP3 H261528 10.452 7.038 21.439 0.5204 0.5077 0.2550 50489TIP3 OH261529 1.825 9.222 0.674 0.6149 0.5858 -0.1135 50489TIP3 H161530 1.879 9.143 0.675 0.5043 0.5158 0.3862 50489TIP3 H261531 1.737 9.191 0.694 0.5633 0.8328 0.0380 50490TIP3 OH261532 2.880 5.320 22.117 0.0416 0.1911 -0.3351 50490TIP3 H161533 2.829 5.248 22.155 -0.0200 0.4925 0.1496 50490TIP3 H261534 2.969 5.286 22.113 -0.1123 -0.1763 -0.7824 50491TIP3 OH261535 3.442 1.640 2.347 0.3716 0.0424 0.4645 50491TIP3 H161536 3.509 1.707 2.337 -1.1747 1.6557 0.5203 50491TIP3 H261537 3.361 1.682 2.318 -0.6566 -1.8150 0.4721 50492TIP3 OH261538 9.905 4.486 4.217 0.0323 1.0348 0.1063 50492TIP3 H161539 9.929 4.564 4.167 0.3906 1.3918 0.8233 50492TIP3 H261540 9.982 4.468 4.271 0.9689 -1.2748 -1.7917 50493TIP3 OH261541 6.313 7.333 2.485 -0.6123 0.4752 0.5884 50493TIP3 H161542 6.275 7.420 2.495 1.2839 1.4917 -0.5334 50493TIP3 H261543 6.324 7.322 2.391 -1.9925 -1.5575 0.6039 50494TIP3 OH261544 1.531 7.814 21.162 0.0507 0.7467 -0.2787 50494TIP3 H161545 1.593 7.877 21.197 0.8678 -0.0602 -0.2251 50494TIP3 H261546 1.579 7.731 21.159 -0.8651 0.2010 -0.7070 50495TIP3 OH261547 8.396 9.744 20.338 0.3798 0.1266 0.6252 50495TIP3 H161548 8.468 9.751 20.276 0.7662 0.6123 1.1228 50495TIP3 H261549 8.330 9.692 20.293 0.4992 0.8007 -0.3402 50496TIP3 OH261550 4.266 6.685 0.721 -0.2445 -0.5072 -0.4910 50496TIP3 H161551 4.171 6.685 0.727 -0.3375 -2.7547 -1.0236 50496TIP3 H261552 4.296 6.663 0.809 -0.3662 -2.3634 -0.8726 50497TIP3 OH261553 1.897 6.917 21.614 0.3600 0.4890 0.4464 50497TIP3 H161554 1.984 6.954 21.596 -0.4563 2.9598 1.1094 50497TIP3 H261555 1.880 6.939 21.706 0.2216 -2.6726 1.2780 50498TIP3 OH261556 3.130 3.749 18.649 -0.1957 -0.1722 -0.4007 50498TIP3 H161557 3.062 3.682 18.656 -0.8638 0.5970 0.6702 50498TIP3 H261558 3.175 3.728 18.567 -2.4738 -0.0086 -1.7784 50499TIP3 OH261559 5.659 2.837 21.549 -0.5583 0.9765 0.0528 50499TIP3 H161560 5.631 2.853 21.639 -2.1522 1.8972 -0.5761 50499TIP3 H261561 5.639 2.744 21.534 1.1853 0.3817 1.1086 50500TIP3 OH261562 10.507 10.932 1.546 0.2282 -0.6002 -0.2969 50500TIP3 H161563 10.417 10.898 1.548 -0.9915 2.2229 -1.1460 50500TIP3 H261564 10.510 10.995 1.619 1.3974 -0.4046 -0.4986 50501TIP3 OH261565 3.913 5.490 3.185 -0.0648 -0.3709 0.5397 50501TIP3 H161566 3.915 5.395 3.194 1.8768 -0.2744 1.7124 50501TIP3 H261567 3.880 5.521 3.270 -0.9333 0.0084 0.0751 50502TIP3 OH261568 8.101 7.118 20.676 -0.2211 0.0069 -0.4259 50502TIP3 H161569 8.132 7.049 20.735 0.6330 -0.1204 -1.0101 50502TIP3 H261570 8.038 7.167 20.729 -1.4864 -1.6893 -0.2401 50503TIP3 OH261571 10.674 9.158 19.930 -0.6791 0.2185 0.0490 50503TIP3 H161572 10.613 9.215 19.884 0.3299 0.5979 -0.8875 50503TIP3 H261573 10.740 9.218 19.967 -0.9576 -0.1576 1.2083 50504TIP3 OH261574 2.936 7.743 1.081 -0.0501 -0.5025 0.4540 50504TIP3 H161575 2.863 7.783 1.033 0.8033 1.9413 1.0601 50504TIP3 H261576 2.973 7.680 1.020 -1.0959 0.0583 -0.8092 50505TIP3 OH261577 0.954 9.986 19.494 -0.3056 -0.0361 0.3857 50505TIP3 H161578 0.882 9.932 19.462 -0.5328 1.4963 -1.9697 50505TIP3 H261579 1.033 9.943 19.461 -0.1978 -0.9795 1.8148 50506TIP3 OH261580 4.294 0.103 2.643 -0.8512 -0.0973 -0.2320 50506TIP3 H161581 4.285 0.114 2.549 -1.1176 1.5874 -0.0343 50506TIP3 H261582 4.285 0.009 2.657 -1.2859 -0.3161 -1.8261 50507TIP3 OH261583 1.594 0.040 0.337 0.0906 0.1289 0.2514 50507TIP3 H161584 1.645 0.077 0.264 0.4239 -1.5352 -0.4068 50507TIP3 H261585 1.507 0.025 0.300 0.3932 -1.1690 0.0177 50508TIP3 OH261586 3.284 0.878 19.831 -0.5937 0.5906 0.0080 50508TIP3 H161587 3.266 0.835 19.915 3.6113 0.2964 0.9571 50508TIP3 H261588 3.262 0.811 19.765 -2.9731 0.4619 0.8417 50509TIP3 OH261589 4.061 3.603 3.222 -0.0372 0.0732 0.4700 50509TIP3 H161590 3.990 3.663 3.199 0.5500 1.2372 1.5397 50509TIP3 H261591 4.089 3.566 3.138 -0.4589 1.2441 -0.2151 50510TIP3 OH261592 2.180 7.887 19.998 0.1970 -0.0086 0.6653 50510TIP3 H161593 2.117 7.873 19.927 0.7002 -0.7701 0.3509 50510TIP3 H261594 2.239 7.954 19.964 0.8235 -0.8319 0.0778 50511TIP3 OH261595 1.200 4.087 18.953 0.2003 -0.1609 0.5467 50511TIP3 H161596 1.208 4.047 18.867 0.8676 0.5284 0.2771 50511TIP3 H261597 1.223 4.018 19.015 -0.7783 -0.8119 0.2149 50512TIP3 OH261598 10.481 10.222 3.889 0.3263 0.5045 0.0834 50512TIP3 H161599 10.568 10.243 3.922 0.0060 -0.2349 1.4825 50512TIP3 H261600 10.421 10.251 3.958 -0.3047 -2.1325 0.7740 50513TIP3 OH261601 4.993 1.662 21.622 0.1615 0.0668 -0.4750 50513TIP3 H161602 4.958 1.636 21.707 -1.4597 0.7648 -0.9027 50513TIP3 H261603 5.053 1.734 21.642 0.2647 -0.1770 0.1219 50514TIP3 OH261604 9.998 4.299 20.438 -0.0762 0.3403 -0.7790 50514TIP3 H161605 9.948 4.267 20.363 -0.0484 -2.7926 0.4035 50514TIP3 H261606 9.935 4.299 20.510 0.8547 -0.7573 0.0705 50515TIP3 OH261607 0.745 8.899 20.901 -0.2616 0.3853 0.2922 50515TIP3 H161608 0.721 8.836 20.834 -0.9019 0.5173 0.3933 50515TIP3 H261609 0.713 8.862 20.983 -1.0322 1.0408 0.2953 50516TIP3 OH261610 7.247 8.761 19.295 0.1182 0.2690 0.2498 50516TIP3 H161611 7.176 8.788 19.237 -0.2417 0.1831 0.6464 50516TIP3 H261612 7.252 8.831 19.360 0.6784 0.4822 -0.0138 50517TIP3 OH261613 8.761 0.398 0.300 -0.6427 -0.3485 0.0731 50517TIP3 H161614 8.669 0.413 0.279 -0.6408 0.9104 0.8481 50517TIP3 H261615 8.761 0.371 0.392 -0.0775 3.0463 1.2358 50518TIP3 OH261616 5.992 6.159 22.508 -0.0178 0.1303 0.3997 50518TIP3 H161617 5.966 6.243 22.546 -0.1244 0.3946 -0.2371 50518TIP3 H261618 6.082 6.173 22.479 0.7913 -0.7055 2.3756 50519TIP3 OH261619 3.743 10.042 19.851 0.1664 0.0464 0.2395 50519TIP3 H161620 3.818 9.985 19.864 0.6153 0.7950 1.0626 50519TIP3 H261621 3.763 10.120 19.903 -0.9128 0.5017 0.0012 50520TIP3 OH261622 2.021 9.286 1.279 0.4333 -0.1889 -0.1760 50520TIP3 H161623 2.022 9.197 1.315 -1.7948 -0.3745 -0.4555 50520TIP3 H261624 2.106 9.296 1.237 0.6696 -2.2581 -0.2783 50521TIP3 OH261625 10.338 4.222 0.508 -0.3528 0.1417 0.4272 50521TIP3 H161626 10.246 4.196 0.503 -0.6110 1.1305 -0.4040 50521TIP3 H261627 10.357 4.261 0.423 1.5547 -2.2084 -0.3172 50522TIP3 OH261628 3.276 1.063 0.476 -0.5474 -0.3010 0.7289 50522TIP3 H161629 3.324 1.076 0.557 1.2775 -0.9252 -0.1878 50522TIP3 H261630 3.298 1.139 0.422 -0.2388 -0.7771 0.1586 50523TIP3 OH261631 1.000 7.108 2.610 -0.2458 0.1407 -0.4131 50523TIP3 H161632 0.948 7.027 2.613 -0.3164 0.2034 0.6390 50523TIP3 H261633 0.968 7.159 2.685 -0.7285 1.4852 -1.5028 50524TIP3 OH261634 9.361 9.857 3.459 0.4390 -0.3666 -0.1210 50524TIP3 H161635 9.419 9.859 3.535 -1.1823 0.0766 1.1815 50524TIP3 H261636 9.344 9.950 3.440 0.2639 -0.4864 -0.5671 50525TIP3 OH261637 0.294 10.514 22.056 0.2519 -0.1972 -0.4723 50525TIP3 H161638 0.318 10.451 21.988 0.4127 0.5185 -1.1013 50525TIP3 H261639 0.235 10.466 22.114 -0.2106 -0.7045 -1.3482 50526TIP3 OH261640 7.725 9.440 19.158 0.3698 0.5641 -0.5136 50526TIP3 H161641 7.713 9.395 19.241 1.6013 -1.9039 -1.5856 50526TIP3 H261642 7.775 9.519 19.180 0.8232 -0.1323 1.0414 50527TIP3 OH261643 5.642 7.262 21.072 0.7065 -0.3040 -0.3926 50527TIP3 H161644 5.671 7.351 21.049 -1.2449 0.8006 1.1155 50527TIP3 H261645 5.690 7.206 21.011 1.7401 1.7888 -1.6663 50528TIP3 OH261646 0.816 0.164 1.549 0.2438 0.4169 0.2794 50528TIP3 H161647 0.806 0.192 1.458 -2.5780 1.4634 0.7925 50528TIP3 H261648 0.755 0.220 1.598 -2.2320 -3.4392 2.1112 50529TIP3 OH261649 11.528 3.586 20.733 -0.0047 -0.1383 -0.2448 50529TIP3 H161650 11.545 3.541 20.651 1.2666 1.0700 -0.6825 50529TIP3 H261651 11.499 3.674 20.707 -0.5988 -0.0759 0.5897 50530TIP3 OH261652 2.688 7.546 0.965 0.2306 -0.0177 -0.2710 50530TIP3 H161653 2.608 7.520 0.918 0.4288 -0.6288 -0.2764 50530TIP3 H261654 2.670 7.636 0.993 -0.0056 0.2702 -1.2729 50531TIP3 OH261655 0.444 1.303 1.102 -0.5262 0.3006 0.2752 50531TIP3 H161656 0.429 1.365 1.030 1.4547 -0.8526 -1.2225 50531TIP3 H261657 0.389 1.227 1.080 0.2580 -0.1464 -0.1611 50532TIP3 OH261658 11.536 0.917 19.236 -0.1351 0.4832 -0.2132 50532TIP3 H161659 11.507 0.953 19.153 0.9541 -0.3328 -0.9660 50532TIP3 H261660 11.532 0.822 19.225 -0.2056 0.3583 0.7460 50533TIP3 OH261661 7.690 0.437 2.983 0.4209 0.4558 0.4759 50533TIP3 H161662 7.597 0.458 2.990 0.4464 1.2789 -1.2542 50533TIP3 H261663 7.735 0.521 2.992 0.9339 0.2277 0.0812 50534TIP3 OH261664 8.731 10.997 22.275 0.6092 0.6211 -0.1698 50534TIP3 H161665 8.652 11.019 22.225 -1.3212 0.1468 2.4585 50534TIP3 H261666 8.731 11.059 22.348 1.3798 -0.8356 1.1186 50535TIP3 OH261667 8.476 3.078 19.319 -0.7238 -1.0111 -0.0222 50535TIP3 H161668 8.469 3.018 19.393 -0.7080 -1.8294 -0.6729 50535TIP3 H261669 8.561 3.058 19.279 -0.8291 -0.7299 -0.3937 50536TIP3 OH261670 10.082 0.097 14.214 -0.0226 -0.2523 -0.4582 50536TIP3 H161671 10.115 0.092 14.303 1.2461 -0.2772 -0.9136 50536TIP3 H261672 10.160 0.105 14.159 -0.8380 1.4764 -1.4626 50537TIP3 OH261673 4.870 4.536 0.068 -0.0290 -0.1883 -0.1154 50537TIP3 H161674 4.882 4.614 0.123 -1.4095 -0.8193 1.1561 50537TIP3 H261675 4.958 4.512 0.041 0.6999 0.2300 1.7588 50538TIP3 OH261676 0.622 7.386 2.986 -0.0037 -0.4124 0.2805 50538TIP3 H161677 0.618 7.436 3.068 0.6674 0.9855 -0.4901 50538TIP3 H261678 0.680 7.438 2.930 -1.6957 -0.4748 -1.6340 50539TIP3 OH261679 3.755 3.106 2.151 -0.1497 -0.5562 -0.7223 50539TIP3 H161680 3.816 3.103 2.224 -0.0288 2.3002 -0.5996 50539TIP3 H261681 3.803 3.067 2.078 0.9340 -0.4604 -0.0783 50540TIP3 OH261682 1.831 10.261 1.921 0.3184 0.0031 0.4687 50540TIP3 H161683 1.827 10.169 1.949 0.8746 -0.1156 0.1620 50540TIP3 H261684 1.740 10.284 1.904 0.1339 -0.3858 0.8817 50541TIP3 OH261685 3.258 9.920 8.859 -0.1068 -0.2165 0.4154 50541TIP3 H161686 3.321 9.863 8.815 0.6395 0.0006 1.1948 50541TIP3 H261687 3.298 10.007 8.857 -0.4483 -0.0475 0.7684 50542TIP3 OH261688 0.836 9.158 2.867 -0.4174 0.0585 0.0863 50542TIP3 H161689 0.834 9.063 2.868 -2.8022 0.0425 -0.0745 50542TIP3 H261690 0.922 9.180 2.830 -0.2307 -2.0270 -0.8750 50543TIP3 OH261691 10.190 8.947 21.900 -0.0683 -0.2129 0.8503 50543TIP3 H161692 10.178 9.025 21.847 -0.5675 -1.7095 -1.3918 50543TIP3 H261693 10.277 8.957 21.939 0.2855 1.0169 -0.1830 50544TIP3 OH261694 8.666 1.247 20.514 0.0693 -0.3769 0.1845 50544TIP3 H161695 8.758 1.272 20.508 -0.7899 2.9278 -1.5444 50544TIP3 H261696 8.653 1.185 20.443 0.6474 0.3637 -0.5822 50545TIP3 OH261697 4.591 5.022 3.363 -0.3555 -0.2034 0.5415 50545TIP3 H161698 4.539 4.963 3.417 0.2704 -1.0583 0.2318 50545TIP3 H261699 4.682 5.004 3.388 -0.0532 -0.6090 -0.7704 50546TIP3 OH261700 9.075 4.242 2.791 0.3631 0.2686 0.1794 50546TIP3 H161701 9.048 4.279 2.875 1.1632 -0.2956 0.7036 50546TIP3 H261702 9.016 4.167 2.778 -1.1632 1.5624 -0.8154 50547TIP3 OH261703 2.108 1.112 0.199 0.3915 0.3328 0.4177 50547TIP3 H161704 2.031 1.076 0.153 0.9235 -0.5037 0.1563 50547TIP3 H261705 2.180 1.102 0.137 0.8799 0.3285 0.9719 50548TIP3 OH261706 7.569 2.142 19.498 -0.0597 0.3187 -0.3929 50548TIP3 H161707 7.640 2.192 19.538 -0.1184 1.8572 -2.1116 50548TIP3 H261708 7.493 2.161 19.553 0.1886 1.1411 -0.3248 50549TIP3 OH261709 6.547 2.846 20.974 0.4591 0.4775 -0.0613 50549TIP3 H161710 6.503 2.863 20.891 0.1999 -0.0030 -0.0250 50549TIP3 H261711 6.595 2.927 20.992 0.6435 0.5272 -0.7523 50550TIP3 OH261712 4.802 1.208 22.118 0.4536 -0.2268 -0.4220 50550TIP3 H161713 4.795 1.245 22.030 1.2229 1.7543 0.2810 50550TIP3 H261714 4.716 1.169 22.135 -1.0681 2.7142 -0.6897 50551TIP3 OH261715 4.104 10.941 2.980 0.4528 0.3713 0.2445 50551TIP3 H161716 4.039 10.877 2.949 1.5761 -1.0615 0.7646 50551TIP3 H261717 4.164 10.890 3.033 0.2459 2.2421 2.4090 50552TIP3 OH261718 4.102 9.582 19.316 0.4397 -0.1975 0.5476 50552TIP3 H161719 4.102 9.515 19.383 -0.7270 0.3861 1.1506 50552TIP3 H261720 4.195 9.601 19.301 0.7470 -1.2243 1.0651 50553TIP3 OH261721 0.432 1.118 21.564 0.1501 -0.2640 -0.3022 50553TIP3 H161722 0.463 1.206 21.543 -2.3905 0.7831 0.0881 50553TIP3 H261723 0.393 1.086 21.482 -0.3775 -0.3766 -0.0081 50554TIP3 OH261724 4.015 8.907 19.513 0.3984 0.2946 -0.1132 50554TIP3 H161725 4.087 8.846 19.503 0.9346 0.6264 1.4660 50554TIP3 H261726 4.042 8.965 19.585 -2.2997 -0.8850 2.0497 50555TIP3 OH261727 8.125 9.166 0.608 -0.2683 0.2502 0.0692 50555TIP3 H161728 8.089 9.156 0.697 -0.3313 -1.0183 -0.0803 50555TIP3 H261729 8.049 9.162 0.551 -0.2880 1.6383 -0.0326 50556TIP3 OH261730 8.688 11.139 18.595 -0.3898 0.3281 -0.0866 50556TIP3 H161731 8.593 11.146 18.583 -0.3106 0.1841 -0.8665 50556TIP3 H261732 8.702 11.153 18.689 -1.0934 1.2547 -0.1077 50557TIP3 OH261733 8.471 10.387 0.857 0.1031 -0.6789 0.2426 50557TIP3 H161734 8.383 10.420 0.839 0.8153 0.3421 -1.6253 50557TIP3 H261735 8.462 10.338 0.939 -1.5454 2.1274 1.8915 50558TIP3 OH261736 4.262 5.710 3.035 -0.6358 0.1026 -0.1484 50558TIP3 H161737 4.257 5.631 3.088 2.8953 0.9202 1.7242 50558TIP3 H261738 4.274 5.781 3.098 1.0615 1.4672 -1.8817 50559TIP3 OH261739 8.697 1.655 2.532 0.1877 -0.1562 0.1152 50559TIP3 H161740 8.696 1.655 2.628 0.7695 -0.1650 0.1207 50559TIP3 H261741 8.638 1.583 2.508 -0.7530 0.4757 0.4496 50560TIP3 OH261742 11.106 7.168 3.079 0.0946 0.0776 -0.5860 50560TIP3 H161743 11.020 7.144 3.112 -0.2851 -0.2770 -1.8058 50560TIP3 H261744 11.133 7.241 3.135 -0.0186 -1.2074 1.2295 50561TIP3 OH261745 7.895 3.911 18.979 -0.1428 0.1141 0.5188 50561TIP3 H161746 7.885 3.826 18.937 -1.3077 0.8433 -0.7691 50561TIP3 H261747 7.944 3.963 18.916 0.3805 0.4834 1.2085 50562TIP3 OH261748 8.153 10.745 22.423 -0.3292 -0.0043 0.8274 50562TIP3 H161749 8.173 10.654 22.401 -0.5294 0.3536 -1.0363 50562TIP3 H261750 8.235 10.781 22.457 0.0162 -0.6296 0.6660 50563TIP3 OH261751 8.865 7.313 21.677 -0.2131 0.7537 0.0020 50563TIP3 H161752 8.893 7.356 21.596 3.9176 4.5238 2.9815 50563TIP3 H261753 8.930 7.243 21.691 -0.1732 0.9079 0.6129 50564TIP3 OH261754 7.030 7.685 3.541 0.1172 -0.2507 0.3413 50564TIP3 H161755 7.106 7.742 3.526 -0.4221 -0.0409 -1.9542 50564TIP3 H261756 6.955 7.744 3.538 -0.2996 -0.7847 0.2205 50565TIP3 OH261757 3.757 9.619 0.933 0.0609 -0.6784 -0.6483 50565TIP3 H161758 3.677 9.568 0.944 -0.1121 -0.5968 -1.4642 50565TIP3 H261759 3.793 9.627 1.021 -0.1972 -1.7397 -0.4346 50566TIP3 OH261760 4.300 0.869 22.222 0.0619 0.0579 -0.0358 50566TIP3 H161761 4.293 0.782 22.262 -0.0639 -0.2358 -0.6823 50566TIP3 H261762 4.325 0.851 22.132 -1.2397 0.6328 -0.5342 50567TIP3 OH261763 5.763 2.655 2.771 0.4462 -0.1156 0.0678 50567TIP3 H161764 5.799 2.676 2.857 -1.0399 0.5012 0.5782 50567TIP3 H261765 5.694 2.721 2.757 0.9055 0.0378 -1.7692 50568TIP3 OH261766 8.854 9.728 22.172 0.0546 0.6383 0.3836 50568TIP3 H161767 8.855 9.636 22.143 0.7510 0.1395 1.8974 50568TIP3 H261768 8.888 9.777 22.097 0.8515 -0.4971 -0.0296 50569TIP3 OH261769 5.384 9.463 20.722 -0.1476 0.7897 -0.0966 50569TIP3 H161770 5.336 9.433 20.645 -1.3222 1.8212 0.2140 50569TIP3 H261771 5.471 9.423 20.712 -0.5680 0.1351 -1.4539 50570TIP3 OH261772 6.656 7.746 20.074 -0.1105 -0.2605 -0.3942 50570TIP3 H161773 6.736 7.698 20.094 -0.1530 0.0701 0.6533 50570TIP3 H261774 6.661 7.765 19.981 1.0724 -0.1696 -0.3272 50571TIP3 OH261775 5.191 2.202 22.106 -0.0692 0.6180 -0.0994 50571TIP3 H161776 5.172 2.131 22.167 0.4975 1.2185 0.8287 50571TIP3 H261777 5.253 2.258 22.154 1.2336 0.5679 -1.6269 50572TIP3 OH261778 8.119 7.095 21.115 0.9890 0.1622 0.1875 50572TIP3 H161779 8.212 7.086 21.139 0.5989 -0.2029 1.6915 50572TIP3 H261780 8.102 7.189 21.124 1.1758 0.2093 0.0606 50573TIP3 OH261781 9.263 9.922 20.674 0.0903 0.4785 -0.2140 50573TIP3 H161782 9.335 9.966 20.630 0.5296 1.0179 1.0105 50573TIP3 H261783 9.226 9.988 20.733 -0.4783 -0.2161 0.2311 50574TIP3 OH261784 8.766 3.722 18.701 -0.7289 0.5060 0.2930 50574TIP3 H161785 8.760 3.679 18.786 1.7109 -0.2886 0.1625 50574TIP3 H261786 8.704 3.794 18.706 -2.7484 -1.2022 1.6545 50575TIP3 OH261787 7.506 5.976 1.425 0.3641 0.1094 -0.5453 50575TIP3 H161788 7.548 5.896 1.458 1.4414 1.3856 1.4517 50575TIP3 H261789 7.422 5.979 1.470 -0.7620 -1.0686 -2.4708 50576TIP3 OH261790 8.526 6.506 19.546 0.1220 -0.2108 -0.1657 50576TIP3 H161791 8.566 6.498 19.459 1.1229 1.0045 0.1457 50576TIP3 H261792 8.434 6.524 19.529 0.5491 1.3015 -1.0259 50577TIP3 OH261793 10.682 9.362 1.166 -0.0246 -0.2004 -0.1554 50577TIP3 H161794 10.764 9.318 1.145 0.6287 -0.5330 2.6452 50577TIP3 H261795 10.708 9.450 1.193 -0.1682 -0.9708 2.9476 50578TIP3 OH261796 4.996 8.988 21.634 -0.2521 -0.3596 -0.0846 50578TIP3 H161797 4.991 8.925 21.706 2.6747 -0.0609 0.5028 50578TIP3 H261798 5.018 9.071 21.677 0.0432 0.1496 -1.1986 50579TIP3 OH261799 11.111 0.548 1.470 0.5368 0.1212 0.7288 50579TIP3 H161800 11.028 0.506 1.495 0.4256 0.5492 1.1058 50579TIP3 H261801 11.177 0.481 1.485 0.0426 -1.0367 -1.8023 50580TIP3 OH261802 3.678 1.149 19.457 0.1949 -0.6173 0.1238 50580TIP3 H161803 3.583 1.139 19.460 -0.0295 1.1802 0.6273 50580TIP3 H261804 3.704 1.155 19.549 0.6412 -0.0438 -0.0357 50581TIP3 OH261805 0.404 2.284 0.768 0.5063 0.2966 0.1774 50581TIP3 H161806 0.441 2.320 0.849 0.3818 1.1999 -0.1554 50581TIP3 H261807 0.456 2.324 0.698 0.3810 -0.2010 -0.2053 50582TIP3 OH261808 5.129 2.293 2.074 -0.1526 -0.0889 -0.4146 50582TIP3 H161809 5.106 2.373 2.027 -0.6538 0.3591 0.5618 50582TIP3 H261810 5.218 2.274 2.046 -0.9613 -0.7520 -2.7716 50583TIP3 OH261811 9.926 5.817 19.528 0.3356 0.2617 0.2232 50583TIP3 H161812 9.991 5.792 19.594 0.8597 -0.2075 -0.4507 50583TIP3 H261813 9.920 5.740 19.470 -0.6574 0.3846 0.1455 50584TIP3 OH261814 1.620 8.397 20.237 0.4780 -0.2956 -0.1728 50584TIP3 H161815 1.704 8.353 20.253 2.7150 3.4058 -0.5345 50584TIP3 H261816 1.603 8.382 20.143 0.9620 -0.6777 -0.2043 50585TIP3 OH261817 2.095 2.327 19.236 -0.3257 0.2537 -0.5001 50585TIP3 H161818 2.093 2.234 19.210 2.9360 -0.5402 1.4888 50585TIP3 H261819 2.040 2.331 19.314 -0.9263 0.1447 -0.9087 50586TIP3 OH261820 7.234 9.692 0.207 0.2762 -0.1022 -0.2688 50586TIP3 H161821 7.195 9.780 0.202 1.0471 0.3375 0.9900 50586TIP3 H261822 7.158 9.633 0.207 -0.2902 0.6042 -0.3374 50587TIP3 OH261823 0.359 9.791 0.781 0.0546 -0.0529 0.1762 50587TIP3 H161824 0.285 9.810 0.839 -0.2711 -0.3303 -0.1418 50587TIP3 H261825 0.418 9.866 0.792 1.7826 -1.7110 3.5843 50588TIP3 OH261826 1.184 1.266 1.715 0.4098 0.5384 -0.0891 50588TIP3 H161827 1.167 1.197 1.650 -0.0940 -2.9134 3.3681 50588TIP3 H261828 1.270 1.243 1.752 0.2643 1.8256 1.1148 50589TIP3 OH261829 11.599 6.265 20.240 0.1456 -0.0823 0.4825 50589TIP3 H161830 11.529 6.303 20.188 0.2558 -1.2007 -0.5261 50589TIP3 H261831 11.564 6.265 20.330 -0.1772 1.5413 0.3794 50590TIP3 OH261832 0.593 10.136 22.259 0.2124 0.2216 -0.4554 50590TIP3 H161833 0.668 10.095 22.216 0.1688 0.4804 -0.7862 50590TIP3 H261834 0.609 10.230 22.250 1.1853 0.3259 1.7868 50591TIP3 OH261835 6.512 3.514 21.043 -0.1750 0.1733 0.5169 50591TIP3 H161836 6.525 3.562 20.961 -1.7955 -0.2301 -0.0153 50591TIP3 H261837 6.418 3.515 21.057 -0.2092 -2.0806 0.9430 50592TIP3 OH261838 1.294 4.315 21.932 -0.1661 -0.7579 -0.1358 50592TIP3 H161839 1.301 4.404 21.898 1.7312 -1.1999 -1.0424 50592TIP3 H261840 1.303 4.324 22.027 -0.2190 0.0422 -0.2033 50593TIP3 OH261841 5.844 6.317 20.378 -0.1421 0.0243 -0.2279 50593TIP3 H161842 5.837 6.257 20.452 0.2453 -0.7660 -0.8105 50593TIP3 H261843 5.786 6.390 20.400 1.1956 0.6092 1.5849 50594TIP3 OH261844 4.621 7.636 20.640 -0.3106 0.0189 -0.5338 50594TIP3 H161845 4.640 7.545 20.621 -1.8341 -0.4417 -0.0473 50594TIP3 H261846 4.636 7.645 20.734 2.0497 0.9027 -0.9297 50595TIP3 OH261847 10.010 4.466 2.484 0.5716 -0.4272 0.9319 50595TIP3 H161848 9.995 4.464 2.390 1.6181 -0.8637 0.7634 50595TIP3 H261849 9.990 4.556 2.510 0.0301 -0.3739 0.3446 50596TIP3 OH261850 4.373 10.832 1.280 0.5226 -0.6459 -0.0675 50596TIP3 H161851 4.294 10.885 1.293 1.3780 0.6161 0.1995 50596TIP3 H261852 4.384 10.784 1.362 0.4723 -0.2034 0.2031 50597TIP3 OH261853 3.998 9.174 19.293 0.1593 0.6268 0.7067 50597TIP3 H161854 3.955 9.172 19.379 1.5253 -0.5063 1.4056 50597TIP3 H261855 4.083 9.213 19.310 0.2266 0.9047 -0.2500 50598TIP3 OH261856 11.143 3.517 2.449 0.3264 -0.0045 0.1242 50598TIP3 H161857 11.115 3.600 2.486 1.3788 0.2966 0.2970 50598TIP3 H261858 11.238 3.516 2.462 0.2136 -1.7673 1.2415 50599TIP3 OH261859 10.052 6.415 18.912 -0.2212 -0.0326 0.4341 50599TIP3 H161860 10.125 6.448 18.965 0.7857 -0.2427 -0.7743 50599TIP3 H261861 10.084 6.417 18.822 -2.2580 1.2843 -0.3384 50600TIP3 OH261862 3.480 4.828 1.581 -0.0214 -0.0429 -0.0828 50600TIP3 H161863 3.532 4.764 1.629 0.2496 0.0003 -0.3146 50600TIP3 H261864 3.427 4.871 1.648 -0.1903 -0.4929 0.0767 50601TIP3 OH261865 6.957 6.007 20.294 -0.4646 0.0976 0.3190 50601TIP3 H161866 6.995 6.093 20.276 0.4224 -0.2848 0.2987 50601TIP3 H261867 6.911 5.984 20.213 -1.5467 0.9706 0.6679 50602TIP3 OH261868 10.069 10.242 19.073 -0.2159 0.1182 -0.4059 50602TIP3 H161869 10.149 10.276 19.033 0.4627 -0.0295 0.8076 50602TIP3 H261870 10.075 10.266 19.165 -1.5423 0.0427 -0.2706 50603TIP3 OH261871 10.180 9.257 19.802 0.0423 -0.3069 0.2984 50603TIP3 H161872 10.104 9.308 19.829 0.3723 0.0528 0.5609 50603TIP3 H261873 10.201 9.290 19.714 -0.2145 -0.5390 0.1465 50604TIP3 OH261874 10.441 0.268 20.409 -0.1835 0.3280 -0.0496 50604TIP3 H161875 10.450 0.356 20.445 -0.0364 0.1277 0.4126 50604TIP3 H261876 10.515 0.258 20.349 0.4267 0.1350 0.7140 50605TIP3 OH261877 1.674 9.677 3.109 -0.0189 0.0568 0.8259 50605TIP3 H161878 1.598 9.705 3.161 1.1371 1.5000 1.8175 50605TIP3 H261879 1.734 9.751 3.113 1.5463 -1.1243 0.2471 50606TIP3 OH261880 5.381 6.652 20.038 0.4092 0.7703 -0.6241 50606TIP3 H161881 5.463 6.627 20.081 0.2149 0.8019 -0.2297 50606TIP3 H261882 5.326 6.574 20.048 -0.4251 1.5266 1.1670 50607TIP3 OH261883 6.644 4.015 12.038 0.2399 -0.5778 0.6628 50607TIP3 H161884 6.683 4.034 12.124 1.1852 2.5689 -0.3464 50607TIP3 H261885 6.550 4.030 12.051 0.4573 0.6037 1.0119 50608TIP3 OH261886 2.629 9.854 8.770 -0.0406 0.1683 -0.0960 50608TIP3 H161887 2.718 9.817 8.772 0.1328 0.5323 2.9149 50608TIP3 H261888 2.580 9.802 8.834 -0.8270 2.5588 1.3931 50609TIP3 OH261889 9.222 4.776 9.495 0.0450 -0.5067 0.1795 50609TIP3 H161890 9.161 4.842 9.462 -1.2293 -0.5547 2.2553 50609TIP3 H261891 9.309 4.813 9.478 -0.6195 1.1403 0.1727 50610TIP3 OH261892 8.266 1.034 12.383 0.3666 0.3059 0.2756 50610TIP3 H161893 8.222 1.044 12.299 0.2200 0.3578 0.3592 50610TIP3 H261894 8.196 1.033 12.448 0.4059 -0.7129 0.3201 50611TIP3 OH261895 9.850 0.214 9.428 -0.3931 -0.2374 -0.0125 50611TIP3 H161896 9.798 0.274 9.482 -1.8300 -0.6784 -0.8732 50611TIP3 H261897 9.932 0.203 9.477 -2.1606 -1.7852 2.8822 50612TIP3 OH261898 10.103 11.601 12.730 0.0679 0.1144 0.5833 50612TIP3 H161899 10.196 11.583 12.739 0.2195 0.9617 0.8305 50612TIP3 H261900 10.076 11.553 12.652 0.1519 -2.1632 1.8834 50613TIP3 OH261901 2.101 2.980 9.244 0.1925 -0.0500 0.0992 50613TIP3 H161902 2.124 3.038 9.316 -1.0075 -0.0271 0.4847 50613TIP3 H261903 2.185 2.952 9.208 0.8001 0.5769 0.9897 50614TIP3 OH261904 3.390 11.192 11.762 -0.6276 0.1038 -0.4115 50614TIP3 H161905 3.356 11.116 11.716 0.7807 -0.7897 -0.0300 50614TIP3 H261906 3.393 11.261 11.695 -1.3380 -0.3380 -0.9114 50615TIP3 OH261907 8.466 8.684 8.479 -0.2753 0.2881 1.2372 50615TIP3 H161908 8.511 8.746 8.536 -1.3262 1.1856 1.1329 50615TIP3 H261909 8.394 8.650 8.532 -0.6433 0.3518 0.7877 50616TIP3 OH261910 6.734 1.931 7.239 0.6720 0.3948 0.5666 50616TIP3 H161911 6.811 1.983 7.217 -1.3220 2.5911 -2.0597 50616TIP3 H261912 6.673 1.994 7.278 -1.2898 -0.1565 -1.3699 50617TIP3 OH261913 7.208 5.821 11.839 -0.5245 -0.4076 -0.9004 50617TIP3 H161914 7.194 5.911 11.870 0.8585 -0.5153 0.1154 50617TIP3 H261915 7.203 5.828 11.744 -0.2267 0.7849 -0.8487 50618TIP3 OH261916 3.533 7.914 12.952 0.9441 0.3594 -0.0835 50618TIP3 H161917 3.490 7.897 12.868 -2.8862 1.2172 1.4763 50618TIP3 H261918 3.561 7.827 12.982 -0.7692 -0.4825 -0.7647 50619TIP3 OH261919 10.329 3.241 12.404 0.0833 0.1676 -0.5096 50619TIP3 H161920 10.356 3.285 12.324 0.8997 1.2161 0.3097 50619TIP3 H261921 10.402 3.184 12.427 -0.1302 -0.0971 -0.4807 50620TIP3 OH261922 7.554 1.665 12.211 -0.4157 0.1474 0.6905 50620TIP3 H161923 7.514 1.742 12.251 -0.3913 0.3818 0.2635 50620TIP3 H261924 7.515 1.659 12.124 0.6559 0.5364 0.1616 50621TIP3 OH261925 8.855 1.031 7.631 0.5672 -0.3593 -0.2325 50621TIP3 H161926 8.949 1.029 7.614 0.3617 -1.1252 -1.3672 50621TIP3 H261927 8.820 1.092 7.566 0.3231 0.2527 0.4609 50622TIP3 OH261928 6.418 3.356 12.112 -0.2454 0.1165 -0.0371 50622TIP3 H161929 6.478 3.292 12.151 -0.9251 -0.3642 0.2533 50622TIP3 H261930 6.454 3.441 12.136 0.8027 -0.1476 -0.6315 50623TIP3 OH261931 6.690 11.043 10.109 -0.4302 0.2728 -0.3286 50623TIP3 H161932 6.702 10.948 10.103 -1.0769 -0.0246 2.0914 50623TIP3 H261933 6.646 11.066 10.028 -3.1625 -2.0450 0.3349 50624TIP3 OH261934 9.711 5.794 11.396 0.3360 -0.2756 -0.4525 50624TIP3 H161935 9.706 5.856 11.323 -0.0312 -1.1151 -1.1604 50624TIP3 H261936 9.750 5.844 11.468 -0.7366 1.0259 -0.7343 50625TIP3 OH261937 10.658 7.186 11.297 -0.7470 -0.5599 -0.2358 50625TIP3 H161938 10.657 7.241 11.376 0.2110 -1.5130 0.4714 50625TIP3 H261939 10.645 7.097 11.330 1.1899 -1.1529 -0.9828 50626TIP3 OH261940 7.239 9.126 8.855 -0.3539 0.3375 -0.2200 50626TIP3 H161941 7.295 9.155 8.783 0.1396 3.1470 1.1959 50626TIP3 H261942 7.297 9.077 8.913 0.3391 1.8561 0.4238 50627TIP3 OH261943 0.315 9.521 15.131 -1.1964 -0.2232 -0.3322 50627TIP3 H161944 0.332 9.615 15.124 -2.7759 0.1918 0.7597 50627TIP3 H261945 0.343 9.485 15.047 -1.1591 1.3294 -1.0298 50628TIP3 OH261946 6.477 3.925 11.070 0.1191 -0.1536 0.2695 50628TIP3 H161947 6.545 3.860 11.053 -0.0378 -1.3141 3.4451 50628TIP3 H261948 6.525 4.006 11.089 0.3705 0.2468 -1.7981 50629TIP3 OH261949 8.322 4.205 11.051 0.1440 0.1236 -0.4229 50629TIP3 H161950 8.233 4.226 11.076 -0.1360 -0.9735 -0.4434 50629TIP3 H261951 8.314 4.161 10.966 0.4057 -2.2976 0.7063 50630TIP3 OH261952 0.526 5.927 14.757 -0.3600 -0.0937 -0.1770 50630TIP3 H161953 0.442 5.948 14.797 -0.3605 0.7152 -0.5706 50630TIP3 H261954 0.506 5.915 14.664 0.1459 1.6097 -0.5563 50631TIP3 OH261955 3.930 10.192 10.934 -0.6427 0.0060 0.4420 50631TIP3 H161956 3.947 10.202 10.840 0.6148 -0.0051 0.6406 50631TIP3 H261957 3.995 10.128 10.963 -0.5906 0.4886 1.4311 50632TIP3 OH261958 10.113 10.951 11.964 0.1545 0.1551 0.1733 50632TIP3 H161959 10.049 10.912 12.024 0.1749 -0.0426 0.0644 50632TIP3 H261960 10.197 10.922 11.997 0.4164 2.6541 2.0239 50633TIP3 OH261961 9.162 1.470 9.170 0.2789 0.0545 0.5191 50633TIP3 H161962 9.253 1.459 9.200 0.5821 0.8952 -0.0572 50633TIP3 H261963 9.145 1.394 9.116 0.6829 -0.0498 0.5360 50634TIP3 OH261964 8.055 8.862 14.357 0.1832 0.2159 -0.0398 50634TIP3 H161965 8.014 8.924 14.418 -1.8226 -0.5696 -0.5132 50634TIP3 H261966 8.035 8.776 14.393 -1.2858 -0.2793 -1.8740 50635TIP3 OH261967 10.156 0.918 10.841 0.1701 0.1872 0.4683 50635TIP3 H161968 10.237 0.868 10.839 -0.0556 -0.1584 -0.3134 50635TIP3 H261969 10.097 0.871 10.782 -0.6201 0.3956 1.0733 50636TIP3 OH261970 10.512 1.619 11.252 -0.7836 0.2389 0.1597 50636TIP3 H161971 10.534 1.600 11.343 0.0773 2.1228 0.3878 50636TIP3 H261972 10.550 1.705 11.236 -2.6913 0.8604 -1.3666 50637TIP3 OH261973 6.726 4.276 10.113 0.9678 -0.8241 0.5544 50637TIP3 H161974 6.671 4.327 10.172 0.7018 -0.1670 -0.2404 50637TIP3 H261975 6.768 4.341 10.056 1.1160 -1.4383 -0.0617 50638TIP3 OH261976 4.609 8.607 8.298 -0.0388 -0.6168 -0.1651 50638TIP3 H161977 4.617 8.558 8.216 -0.6097 1.7074 -1.7101 50638TIP3 H261978 4.699 8.623 8.325 0.1733 -0.5565 -0.8830 50639TIP3 OH261979 8.100 10.951 7.773 0.0269 0.1471 0.0476 50639TIP3 H161980 8.142 10.993 7.848 -0.5052 -0.2887 0.5966 50639TIP3 H261981 8.136 10.862 7.772 -0.1601 0.0725 -0.0620 50640TIP3 OH261982 5.229 0.091 13.850 0.0044 -0.3997 -0.0510 50640TIP3 H161983 5.301 0.067 13.908 2.2164 2.8177 -1.2087 50640TIP3 H261984 5.181 0.159 13.897 -0.4327 -0.3700 -0.5323 50641TIP3 OH261985 1.034 2.514 12.394 0.0904 -0.0190 -0.0396 50641TIP3 H161986 0.988 2.540 12.474 0.0766 1.9286 -0.6361 50641TIP3 H261987 0.990 2.563 12.325 1.9699 0.6084 -0.8547 50642TIP3 OH261988 9.751 9.103 8.706 -0.1597 0.0076 -0.4950 50642TIP3 H161989 9.800 9.055 8.772 -1.1946 1.2027 1.2151 50642TIP3 H261990 9.666 9.118 8.746 -0.7983 0.8681 -2.0869 50643TIP3 OH261991 1.707 3.039 8.048 0.2206 -0.1661 -0.5068 50643TIP3 H161992 1.637 2.998 7.997 0.6338 -0.4007 -0.9069 50643TIP3 H261993 1.770 2.968 8.062 -0.2264 -0.3028 1.0034 50644TIP3 OH261994 9.434 3.438 13.526 -0.7223 0.0467 0.1709 50644TIP3 H161995 9.447 3.356 13.479 0.0337 1.0376 -1.4398 50644TIP3 H261996 9.349 3.470 13.494 0.2185 1.1839 -1.3476 50645TIP3 OH261997 7.395 0.912 14.262 0.5156 0.0975 0.3765 50645TIP3 H161998 7.486 0.909 14.235 -0.0077 0.4064 -1.5484 50645TIP3 H261999 7.346 0.881 14.186 -1.1196 2.1641 0.5067 50646TIP3 OH262000 1.441 5.072 10.887 0.1254 0.2059 0.0171 50646TIP3 H162001 1.372 5.086 10.952 -0.0476 -0.5088 -0.0057 50646TIP3 H262002 1.482 4.990 10.913 -0.1980 -0.2900 -0.9888 50647TIP3 OH262003 10.918 4.153 9.177 -0.0302 -0.3125 0.1412 50647TIP3 H162004 10.974 4.081 9.205 -0.6146 -0.4078 1.1070 50647TIP3 H262005 10.894 4.198 9.259 0.4755 1.0858 -0.4508 50648TIP3 OH262006 5.142 3.956 12.800 -0.7884 -0.1947 0.3935 50648TIP3 H162007 5.062 3.937 12.750 -0.2295 -0.4147 -0.4325 50648TIP3 H262008 5.126 4.042 12.839 -1.7415 -0.5777 0.8915 50649TIP3 OH262009 7.641 1.117 10.812 -0.1116 0.1891 0.9980 50649TIP3 H162010 7.622 1.040 10.865 1.0086 0.3538 1.6673 50649TIP3 H262011 7.613 1.191 10.866 -0.7873 0.2755 0.5348 50650TIP3 OH262012 11.206 6.348 13.725 0.7002 -0.6803 -0.3735 50650TIP3 H162013 11.131 6.394 13.762 0.4295 -0.0250 -1.6674 50650TIP3 H262014 11.241 6.297 13.798 -1.9379 -2.2962 -0.1041 50651TIP3 OH262015 9.111 3.251 12.967 0.1134 -0.1615 -0.0054 50651TIP3 H162016 9.057 3.287 13.038 0.4369 0.2231 0.0466 50651TIP3 H262017 9.197 3.237 13.007 0.6065 1.0697 -0.5979 50652TIP3 OH262018 10.279 10.970 14.429 0.2089 -0.4823 -0.2315 50652TIP3 H162019 10.293 11.046 14.487 0.6452 0.0648 -1.0310 50652TIP3 H262020 10.296 10.894 14.485 -1.4700 -0.0718 0.9461 50653TIP3 OH262021 8.883 7.534 9.124 0.0865 0.5247 -0.5794 50653TIP3 H162022 8.841 7.607 9.169 0.7168 1.9853 -2.2310 50653TIP3 H262023 8.834 7.457 9.151 -1.0026 1.6263 0.7297 50654TIP3 OH262024 5.546 4.733 12.870 0.6589 0.3168 0.3030 50654TIP3 H162025 5.625 4.683 12.849 -0.0899 -0.5481 -0.4987 50654TIP3 H262026 5.474 4.681 12.834 -0.2001 1.5987 0.1255 50655TIP3 OH262027 8.749 6.752 10.788 0.2682 0.6384 -0.0361 50655TIP3 H162028 8.691 6.768 10.862 -0.6892 0.5073 -0.7440 50655TIP3 H262029 8.790 6.668 10.808 -0.6150 0.1936 -0.0314 50656TIP3 OH262030 1.118 2.030 9.596 0.3891 -0.1652 -0.3663 50656TIP3 H162031 1.203 1.991 9.614 -0.2541 -1.7014 -0.4437 50656TIP3 H262032 1.086 1.983 9.519 -0.1184 1.0619 -0.9204 50657TIP3 OH262033 5.108 7.579 14.456 0.3615 0.1190 -0.4272 50657TIP3 H162034 5.120 7.669 14.426 0.3707 -0.2736 -1.6454 50657TIP3 H262035 5.027 7.581 14.507 1.3872 1.1954 1.2391 50658TIP3 OH262036 0.974 9.234 8.057 -0.1266 -0.6436 -0.1407 50658TIP3 H162037 1.047 9.251 8.116 -0.3869 1.4645 -0.3243 50658TIP3 H262038 0.899 9.216 8.114 0.1349 -0.9895 0.0937 50659TIP3 OH262039 1.680 2.383 13.065 0.2522 -0.4289 1.0882 50659TIP3 H162040 1.747 2.315 13.075 -0.1685 -0.7724 1.6922 50659TIP3 H262041 1.692 2.439 13.142 0.7538 0.3271 0.4665 50660TIP3 OH262042 9.991 5.569 13.739 -0.3743 -0.4062 0.2510 50660TIP3 H162043 10.037 5.523 13.669 0.6958 1.1323 -0.0928 50660TIP3 H262044 10.058 5.624 13.780 -2.0299 2.7807 -0.9685 50661TIP3 OH262045 2.707 7.104 9.784 -0.4037 -0.3338 -0.2982 50661TIP3 H162046 2.631 7.062 9.742 -0.1503 -0.7772 -0.3157 50661TIP3 H262047 2.771 7.112 9.714 -0.3330 -0.2130 -0.2189 50662TIP3 OH262048 10.248 2.050 8.707 -0.8224 0.5571 -0.4727 50662TIP3 H162049 10.247 1.962 8.744 -0.3608 1.2101 1.1785 50662TIP3 H262050 10.155 2.075 8.702 -0.8797 0.7185 0.9712 50663TIP3 OH262051 9.968 0.073 13.189 -0.6735 0.3700 0.2070 50663TIP3 H162052 9.975 0.168 13.203 1.3454 0.3415 -0.2917 50663TIP3 H262053 9.935 0.065 13.099 -0.3202 0.6114 0.0529 50664TIP3 OH262054 10.187 5.765 14.477 0.3908 0.2122 -0.5141 50664TIP3 H162055 10.283 5.756 14.469 0.5647 2.1127 -0.9980 50664TIP3 H262056 10.157 5.779 14.387 -0.7635 -3.1805 -0.8097 50665TIP3 OH262057 3.051 11.592 11.130 0.0544 -0.9354 -0.0633 50665TIP3 H162058 3.003 11.621 11.208 -0.7646 -1.0097 -0.5301 50665TIP3 H262059 3.031 11.498 11.123 1.6134 -1.3499 0.6755 50666TIP3 OH262060 9.553 0.416 14.013 -0.4849 0.2359 0.1811 50666TIP3 H162061 9.554 0.383 13.923 0.1310 0.8217 -0.0378 50666TIP3 H262062 9.599 0.500 14.009 -0.3921 0.2430 1.0508 50667TIP3 OH262063 6.272 5.831 14.412 -0.4269 -0.0212 0.2685 50667TIP3 H162064 6.280 5.911 14.359 1.2358 0.3197 0.9560 50667TIP3 H262065 6.187 5.839 14.456 -1.1132 0.4507 -1.0817 50668TIP3 OH262066 10.565 1.879 11.966 -0.7049 -0.0243 -0.1953 50668TIP3 H162067 10.586 1.864 11.873 -0.5388 -1.2156 0.0157 50668TIP3 H262068 10.486 1.933 11.964 0.4112 1.6462 -1.0184 50669TIP3 OH262069 4.740 6.760 11.442 0.0928 -0.7661 -0.3269 50669TIP3 H162070 4.735 6.837 11.498 0.2461 0.4562 -1.9012 50669TIP3 H262071 4.676 6.776 11.373 0.4181 -1.8509 -0.9070 50670TIP3 OH262072 3.256 1.005 8.028 0.0817 0.0366 -0.0698 50670TIP3 H162073 3.247 0.913 8.053 0.2238 -0.1122 -0.5674 50670TIP3 H262074 3.217 1.011 7.941 1.7417 0.0523 -0.8576 50671TIP3 OH262075 9.624 3.074 9.123 -0.3523 0.2641 -0.0967 50671TIP3 H162076 9.598 2.992 9.082 1.7689 0.1099 -1.3066 50671TIP3 H262077 9.653 3.049 9.211 0.6330 -0.3691 -0.5896 50672TIP3 OH262078 10.839 0.135 7.692 -0.3307 -0.3555 -0.2251 50672TIP3 H162079 10.930 0.125 7.662 -0.4197 0.5629 -0.8461 50672TIP3 H262080 10.801 0.048 7.680 0.6053 -0.8914 0.5466 50673TIP3 OH262081 8.598 3.367 11.761 -0.1012 -1.3255 0.5154 50673TIP3 H162082 8.595 3.461 11.740 0.6753 -1.1300 1.2434 50673TIP3 H262083 8.578 3.324 11.678 1.9170 -0.5529 -0.4374 50674TIP3 OH262084 7.876 0.800 10.664 -0.6628 0.1536 -0.0963 50674TIP3 H162085 7.939 0.860 10.705 -0.8306 -0.9170 1.8186 50674TIP3 H262086 7.931 0.733 10.622 -0.5078 0.7135 -0.8121 50675TIP3 OH262087 8.496 10.596 14.681 -0.4118 -0.0404 -0.4376 50675TIP3 H162088 8.437 10.650 14.733 -0.6884 -0.1971 -0.5879 50675TIP3 H262089 8.580 10.641 14.686 -0.1125 -0.7306 1.2020 50676TIP3 OH262090 2.221 4.563 9.324 -0.4236 0.4324 -0.9519 50676TIP3 H162091 2.181 4.617 9.255 1.0315 -1.0159 -3.0727 50676TIP3 H262092 2.148 4.538 9.380 -1.3247 3.5834 -0.5046 50677TIP3 OH262093 5.151 1.467 11.963 -0.3333 0.0477 -0.3233 50677TIP3 H162094 5.077 1.452 12.022 -0.4450 -0.5958 -0.6102 50677TIP3 H262095 5.191 1.381 11.953 0.6491 0.4488 0.0718 50678TIP3 OH262096 4.213 10.776 11.481 -0.0031 0.2309 -0.4016 50678TIP3 H162097 4.296 10.824 11.486 -0.3955 1.2209 -2.6067 50678TIP3 H262098 4.221 10.720 11.404 -0.4341 -1.6481 0.8421 50679TIP3 OH262099 5.851 8.615 13.307 0.1092 0.0034 0.0481 50679TIP3 H162100 5.938 8.652 13.324 0.4308 -0.2741 -0.9228 50679TIP3 H262101 5.819 8.662 13.230 0.3515 -1.3978 -0.9524 50680TIP3 OH262102 9.007 2.004 10.801 0.1398 0.0136 0.7111 50680TIP3 H162103 9.088 2.055 10.801 2.0274 -2.8038 -0.1049 50680TIP3 H262104 9.012 1.950 10.722 -2.1123 -0.9431 1.1438 50681TIP3 OH262105 5.598 9.614 7.272 -0.0774 0.3866 0.0228 50681TIP3 H162106 5.541 9.590 7.199 -1.2889 1.0401 0.7235 50681TIP3 H262107 5.561 9.696 7.305 -0.1515 -0.3791 1.9614 50682TIP3 OH262108 10.599 3.369 13.504 0.3843 0.0979 0.1738 50682TIP3 H162109 10.541 3.356 13.579 -0.4677 -0.6275 -0.5745 50682TIP3 H262110 10.566 3.307 13.438 2.7047 -1.1475 0.0910 50683TIP3 OH262111 5.204 9.985 7.642 0.1033 -0.0228 -0.3299 50683TIP3 H162112 5.189 9.914 7.580 -2.0053 -0.2403 0.3311 50683TIP3 H262113 5.288 9.966 7.682 1.1655 -0.2839 -2.5434 50684TIP3 OH262114 8.741 2.796 12.998 0.3131 -0.2971 -0.3420 50684TIP3 H162115 8.800 2.869 12.981 0.7776 -1.1227 -2.5829 50684TIP3 H262116 8.683 2.794 12.922 -0.3079 -1.6777 0.1353 50685TIP3 OH262117 9.787 0.585 7.617 -0.0276 0.1089 0.3748 50685TIP3 H162118 9.817 0.500 7.649 0.4458 0.3661 0.6370 50685TIP3 H262119 9.813 0.646 7.686 -0.0914 0.5056 0.0481 50686TIP3 OH262120 7.370 0.581 12.381 0.2468 0.1305 0.1204 50686TIP3 H162121 7.329 0.498 12.359 1.6263 -0.6248 0.2380 50686TIP3 H262122 7.312 0.648 12.345 -0.1734 -0.9179 -1.2081 50687TIP3 OH262123 8.910 3.945 12.835 0.1492 0.1482 -0.2284 50687TIP3 H162124 8.877 4.023 12.791 0.3137 -0.0877 -0.7715 50687TIP3 H262125 9.005 3.951 12.827 0.2887 0.8566 1.3820 50688TIP3 OH262126 4.391 6.000 13.152 -0.0419 0.1338 -0.1847 50688TIP3 H162127 4.475 6.028 13.116 1.4432 -0.4449 2.5143 50688TIP3 H262128 4.384 6.048 13.235 -1.1601 -1.6569 0.8243 50689TIP3 OH262129 7.518 8.133 15.043 0.9770 -0.6627 0.4260 50689TIP3 H162130 7.556 8.218 15.062 -0.1420 -0.5179 2.1813 50689TIP3 H262131 7.465 8.112 15.119 -0.5988 -1.9134 -0.9335 50690TIP3 OH262132 7.114 1.458 10.949 0.3685 0.0362 0.3733 50690TIP3 H162133 7.087 1.538 10.905 -0.4787 -0.0937 0.6314 50690TIP3 H262134 7.139 1.398 10.879 1.7498 0.7646 0.2037 50691TIP3 OH262135 8.838 4.921 15.031 -0.3318 0.1631 0.1823 50691TIP3 H162136 8.743 4.904 15.027 -0.4902 1.0759 -0.2783 50691TIP3 H262137 8.849 5.004 14.985 0.6241 0.3848 0.7925 50692TIP3 OH262138 1.837 0.373 11.590 -0.5104 -0.3807 0.5547 50692TIP3 H162139 1.912 0.394 11.535 -0.4004 -1.9315 0.0678 50692TIP3 H262140 1.762 0.412 11.544 -0.0130 1.4708 1.2208 50693TIP3 OH262141 2.789 4.832 10.787 0.5790 0.0591 -0.2373 50693TIP3 H162142 2.868 4.850 10.837 0.0919 -0.1409 0.6288 50693TIP3 H262143 2.811 4.757 10.732 0.5073 -1.0957 1.2279 50694TIP3 OH262144 6.849 3.339 11.829 -0.0349 0.0101 -0.1946 50694TIP3 H162145 6.762 3.353 11.866 0.3625 0.0050 0.7504 50694TIP3 H262146 6.902 3.411 11.863 0.2394 0.2460 -1.0964 50695TIP3 OH262147 11.373 1.688 13.578 0.1036 -0.3071 0.0266 50695TIP3 H162148 11.384 1.631 13.654 -2.5657 0.2196 0.9076 50695TIP3 H262149 11.349 1.629 13.507 1.8325 -0.7096 -0.2738 50696TIP3 OH262150 8.768 9.025 10.972 0.1568 -0.3300 0.3347 50696TIP3 H162151 8.726 9.095 10.922 -0.9594 -0.5626 0.9139 50696TIP3 H262152 8.837 9.069 11.022 -0.1196 0.2526 0.2112 50697TIP3 OH262153 5.450 1.013 13.201 0.4469 0.7418 -0.0750 50697TIP3 H162154 5.385 1.084 13.203 0.4212 0.7058 1.0326 50697TIP3 H262155 5.401 0.936 13.229 0.3740 0.1679 -1.6836 50698TIP3 OH262156 9.331 11.332 11.904 0.3984 -0.1850 0.1443 50698TIP3 H162157 9.378 11.305 11.825 -0.5940 -1.0158 -0.1995 50698TIP3 H262158 9.343 11.259 11.965 1.1486 0.4480 0.7668 50699TIP3 OH262159 6.291 8.847 9.005 0.4497 0.1134 -0.5512 50699TIP3 H162160 6.267 8.799 9.085 0.7366 1.4147 0.3598 50699TIP3 H262161 6.266 8.937 9.023 1.0085 0.5294 -1.7382 50700TIP3 OH262162 1.404 3.182 14.245 -0.2152 0.6906 0.3562 50700TIP3 H162163 1.434 3.130 14.320 0.4494 1.8789 0.9370 50700TIP3 H262164 1.435 3.270 14.263 1.0510 0.7791 -1.9189 50701TIP3 OH262165 9.854 3.932 8.092 0.0659 -0.2215 0.1843 50701TIP3 H162166 9.839 3.894 8.005 0.0830 0.6475 -0.2046 50701TIP3 H262167 9.872 4.024 8.075 0.4564 -0.1253 1.0870 50702TIP3 OH262168 8.796 1.610 9.045 0.0786 0.1909 0.3832 50702TIP3 H162169 8.852 1.686 9.063 0.1126 0.1428 0.4820 50702TIP3 H262170 8.707 1.644 9.048 0.0793 0.1631 0.7485 50703TIP3 OH262171 4.557 1.140 10.396 0.5043 0.3798 0.2449 50703TIP3 H162172 4.528 1.096 10.476 1.7815 -0.8841 0.0586 50703TIP3 H262173 4.620 1.206 10.427 1.9594 -0.9548 0.2355 50704TIP3 OH262174 7.833 7.697 8.958 -0.3569 -0.2782 -0.3395 50704TIP3 H162175 7.828 7.609 8.995 0.4671 0.1459 0.8062 50704TIP3 H262176 7.894 7.690 8.885 -0.1848 -0.6221 -0.1594 50705TIP3 OH262177 1.626 9.772 7.763 0.6320 0.1350 -0.3985 50705TIP3 H162178 1.547 9.733 7.800 0.9728 1.3529 1.7773 50705TIP3 H262179 1.596 9.820 7.686 -0.7920 0.6185 0.4200 50706TIP3 OH262180 9.373 6.989 12.282 0.1817 0.2092 0.2117 50706TIP3 H162181 9.345 6.902 12.253 -0.2941 0.2079 0.6653 50706TIP3 H262182 9.337 6.997 12.370 -0.2143 1.0825 -0.0309 50707TIP3 OH262183 5.656 10.185 14.430 0.1922 -0.0600 0.4492 50707TIP3 H162184 5.686 10.106 14.384 -0.5700 -0.0839 -0.0190 50707TIP3 H262185 5.736 10.223 14.467 0.5647 -1.0613 0.6973 50708TIP3 OH262186 8.713 4.525 14.793 0.0941 0.2663 0.5471 50708TIP3 H162187 8.724 4.495 14.703 2.8120 0.8223 0.6039 50708TIP3 H262188 8.682 4.616 14.784 0.3774 0.3286 0.1643 50709TIP3 OH262189 6.540 10.323 8.186 0.1292 0.0940 -0.0276 50709TIP3 H162190 6.490 10.339 8.266 1.0481 1.4795 0.2938 50709TIP3 H262191 6.544 10.408 8.143 -0.1282 -0.5847 -1.4272 50710TIP3 OH262192 2.961 4.202 11.586 -0.2061 -0.2505 0.4265 50710TIP3 H162193 2.869 4.227 11.595 -0.3718 -0.3462 -0.8372 50710TIP3 H262194 2.995 4.205 11.675 -1.3057 0.2697 0.8510 50711TIP3 OH262195 10.517 9.531 11.772 0.2205 -0.1102 0.2453 50711TIP3 H162196 10.450 9.561 11.834 0.7864 -1.7077 1.7023 50711TIP3 H262197 10.529 9.605 11.713 -0.6276 1.3613 1.8084 50712TIP3 OH262198 7.296 9.745 11.806 -0.0389 0.2469 -0.7587 50712TIP3 H162199 7.205 9.714 11.815 0.2411 -0.5304 -0.5452 50712TIP3 H262200 7.308 9.756 11.712 -0.1563 -0.2720 -0.8386 50713TIP3 OH262201 0.098 8.104 13.307 0.3328 0.6703 -0.2475 50713TIP3 H162202 0.189 8.121 13.332 -0.0851 0.6754 1.4003 50713TIP3 H262203 0.055 8.082 13.389 -1.1836 0.7650 -0.9912 50714TIP3 OH262204 11.365 1.930 14.143 -0.3143 0.0659 0.6107 50714TIP3 H162205 11.427 1.980 14.197 -0.6723 -0.8300 1.8992 50714TIP3 H262206 11.327 1.995 14.084 0.6940 0.9273 0.8738 50715TIP3 OH262207 0.060 1.113 12.273 0.2466 0.2875 0.3041 50715TIP3 H162208 -0.035 1.127 12.271 0.4103 1.4001 -0.6066 50715TIP3 H262209 0.081 1.074 12.188 0.6101 0.0216 0.5114 50716TIP3 OH262210 8.088 0.152 13.032 -0.1992 -0.5410 0.1644 50716TIP3 H162211 7.994 0.133 13.030 -0.5867 1.1738 0.3390 50716TIP3 H262212 8.111 0.173 12.941 -0.0462 -0.6706 0.1724 50717TIP3 OH262213 0.978 9.228 12.352 -0.2502 1.1041 -0.1731 50717TIP3 H162214 0.909 9.293 12.361 0.8106 2.1076 1.2443 50717TIP3 H262215 1.058 9.275 12.376 0.8441 -0.1715 -1.2008 50718TIP3 OH262216 0.363 10.086 10.452 -0.0979 0.0028 -0.0183 50718TIP3 H162217 0.446 10.051 10.483 0.1916 1.2228 0.6291 50718TIP3 H262218 0.386 10.169 10.409 -0.8956 -0.0047 -0.4842 50719TIP3 OH262219 1.008 2.305 13.865 -0.0883 0.3888 -0.4184 50719TIP3 H162220 0.928 2.320 13.917 -1.2926 0.0318 -2.0979 50719TIP3 H262221 1.056 2.388 13.871 -1.1249 1.0059 -0.2644 50720TIP3 OH262222 9.352 2.858 7.508 -0.6459 0.5204 0.6167 50720TIP3 H162223 9.287 2.926 7.494 -1.0396 -0.4960 -3.6281 50720TIP3 H262224 9.308 2.776 7.487 1.5266 -0.3295 -1.1014 50721TIP3 OH262225 6.964 2.222 8.013 -0.3938 0.2428 -0.0743 50721TIP3 H162226 6.897 2.162 8.046 -1.4573 1.0040 -0.7545 50721TIP3 H262227 6.988 2.186 7.927 -0.5308 0.4191 -0.1866 50722TIP3 OH262228 8.505 0.375 9.184 -0.1711 0.0470 -0.7076 50722TIP3 H162229 8.510 0.393 9.091 0.5672 -1.5399 -1.0167 50722TIP3 H262230 8.503 0.279 9.190 -0.9035 0.1230 0.8775 50723TIP3 OH262231 6.010 3.118 9.316 0.3522 -0.9349 0.3539 50723TIP3 H162232 6.009 3.198 9.369 2.1779 -0.1824 -0.6492 50723TIP3 H262233 6.084 3.068 9.349 0.1897 -1.4667 -0.0723 50724TIP3 OH262234 8.129 7.805 12.463 -0.3113 -0.5010 -0.2188 50724TIP3 H162235 8.138 7.881 12.520 1.8901 -0.9655 0.1199 50724TIP3 H262236 8.118 7.843 12.375 3.7535 0.3942 -0.5324 50725TIP3 OH262237 4.108 3.228 14.947 0.5176 0.1304 0.0532 50725TIP3 H162238 4.159 3.169 15.003 -1.2445 -3.1865 -1.5825 50725TIP3 H262239 4.162 3.239 14.868 0.8849 0.8979 0.3914 50726TIP3 OH262240 8.850 11.354 9.814 0.2515 -0.3107 -0.0569 50726TIP3 H162241 8.867 11.265 9.782 1.0209 -0.2773 0.2293 50726TIP3 H262242 8.762 11.375 9.783 -0.0679 -1.3011 0.1609 50727TIP3 OH262243 10.555 4.072 15.105 0.5059 0.1284 0.6266 50727TIP3 H162244 10.549 4.012 15.179 -0.6392 -0.1253 0.3512 50727TIP3 H262245 10.563 4.159 15.144 -0.6254 0.0446 1.0589 50728TIP3 OH262246 7.060 7.999 8.958 -0.0152 -0.0031 -0.0132 50728TIP3 H162247 7.092 8.023 8.870 1.2681 -0.9753 0.1563 50728TIP3 H262248 7.058 7.903 8.957 -1.2404 -0.0017 0.6180 50729TIP3 OH262249 10.372 4.996 7.604 0.1906 0.1572 -0.2816 50729TIP3 H162250 10.288 5.027 7.569 0.4897 0.9080 -0.3719 50729TIP3 H262251 10.418 5.076 7.629 1.2465 -0.1785 -1.0735 50730TIP3 OH262252 10.260 4.472 10.448 -0.5956 -0.0234 -0.0662 50730TIP3 H162253 10.165 4.465 10.435 -0.8480 0.4272 1.3529 50730TIP3 H262254 10.270 4.485 10.542 1.0086 -2.3083 0.1563 50731TIP3 OH262255 6.121 7.990 14.736 0.0383 0.1353 0.5250 50731TIP3 H162256 6.212 8.019 14.743 0.5371 -1.2742 0.2466 50731TIP3 H262257 6.101 7.952 14.822 0.0912 -0.5501 0.2424 50732TIP3 OH262258 6.012 11.048 13.460 0.0799 -0.6023 -0.8291 50732TIP3 H162259 6.098 11.006 13.461 -0.5549 -2.0188 1.0718 50732TIP3 H262260 6.023 11.125 13.516 -0.2387 -1.7302 0.8818 50733TIP3 OH262261 1.428 9.717 11.255 -0.4808 0.4412 -0.1057 50733TIP3 H162262 1.410 9.777 11.183 -0.7491 1.2027 0.5798 50733TIP3 H262263 1.523 9.716 11.263 -0.4908 1.0507 0.1047 50734TIP3 OH262264 0.657 0.564 10.320 0.5192 0.1034 0.1467 50734TIP3 H162265 0.613 0.480 10.307 -2.0189 1.6680 -2.7970 50734TIP3 H262266 0.598 0.614 10.375 -0.5662 1.5091 -2.1268 50735TIP3 OH262267 6.156 11.252 9.741 -0.0740 -0.0999 0.2175 50735TIP3 H162268 6.141 11.209 9.826 -0.5487 0.1937 0.2842 50735TIP3 H262269 6.217 11.323 9.761 -0.3218 0.0783 0.3454 50736TIP3 OH262270 0.960 5.932 9.486 -0.1206 0.0384 0.6983 50736TIP3 H162271 0.922 5.918 9.400 0.2084 0.1063 0.5421 50736TIP3 H262272 1.046 5.969 9.469 0.2906 -0.7500 1.0247 50737TIP3 OH262273 8.702 9.094 10.353 -0.2004 0.6342 0.0539 50737TIP3 H162274 8.736 9.175 10.390 1.0304 1.0346 -1.7983 50737TIP3 H262275 8.625 9.073 10.406 1.0541 1.4717 2.3268 50738TIP3 OH262276 8.255 0.534 14.492 0.1866 0.2493 -0.4003 50738TIP3 H162277 8.192 0.483 14.442 -1.3638 1.6630 0.0430 50738TIP3 H262278 8.266 0.484 14.573 0.7871 -0.7525 -1.0804 50739TIP3 OH262279 3.914 3.168 12.367 -0.2632 -0.7865 -0.5268 50739TIP3 H162280 3.964 3.207 12.296 -0.0319 -0.0860 -0.0001 50739TIP3 H262281 3.969 3.181 12.445 -0.6757 -1.1963 -0.1559 50740TIP3 OH262282 2.834 6.050 13.371 -0.1436 -0.1432 -0.1601 50740TIP3 H162283 2.895 6.020 13.304 -1.1796 2.4139 -2.4510 50740TIP3 H262284 2.880 6.123 13.413 0.4887 -1.7024 2.0456 50741TIP3 OH262285 6.338 6.740 14.898 0.0003 -0.6055 0.0074 50741TIP3 H162286 6.422 6.752 14.853 0.4223 0.6004 1.0358 50741TIP3 H262287 6.343 6.652 14.934 1.3694 -0.1553 1.0395 50742TIP3 OH262288 6.523 0.479 10.639 -0.0709 -0.3166 -0.0629 50742TIP3 H162289 6.520 0.485 10.735 0.5316 2.3934 -0.1364 50742TIP3 H262290 6.605 0.522 10.615 -0.9967 0.5471 -1.8568 50743TIP3 OH262291 2.662 6.470 10.396 -0.4281 -0.0169 -0.3799 50743TIP3 H162292 2.717 6.441 10.323 -1.4521 -0.6633 -0.9122 50743TIP3 H262293 2.715 6.536 10.441 0.6868 -0.4601 -1.0096 50744TIP3 OH262294 10.038 8.514 11.720 -0.6473 0.5489 -0.2073 50744TIP3 H162295 10.110 8.496 11.780 1.2309 1.2863 -2.1210 50744TIP3 H262296 9.976 8.566 11.771 -0.9973 -1.9333 2.1591 50745TIP3 OH262297 4.632 7.702 12.850 0.4324 0.1230 -0.5211 50745TIP3 H162298 4.626 7.612 12.881 -1.9414 0.2853 -0.3369 50745TIP3 H262299 4.586 7.753 12.916 0.9902 1.3782 -1.0686 50746TIP3 OH262300 0.338 6.307 8.783 0.1885 0.6145 -0.3367 50746TIP3 H162301 0.256 6.262 8.760 -0.0750 1.1861 -0.5382 50746TIP3 H262302 0.358 6.276 8.872 -0.1546 0.3415 -0.3513 50747TIP3 OH262303 11.249 0.238 8.468 -0.3355 0.3407 -0.2412 50747TIP3 H162304 11.210 0.152 8.455 -0.0339 -0.1365 1.6919 50747TIP3 H262305 11.199 0.297 8.412 -2.2086 -0.6654 0.3106 50748TIP3 OH262306 1.117 6.041 12.077 0.0873 -0.0141 0.3856 50748TIP3 H162307 1.144 6.132 12.066 0.3963 -0.3318 -1.9092 50748TIP3 H262308 1.085 6.015 11.991 -1.2855 -1.6900 1.3416 50749TIP3 OH262309 9.682 2.569 13.791 -0.0387 -0.6901 -0.2109 50749TIP3 H162310 9.751 2.610 13.844 0.7399 -0.3325 -1.4340 50749TIP3 H262311 9.702 2.475 13.795 -0.9974 -0.8605 1.4638 50750TIP3 OH262312 8.880 0.331 14.043 -0.0604 -0.0092 -0.1555 50750TIP3 H162313 8.806 0.392 14.044 0.0821 0.1747 1.5103 50750TIP3 H262314 8.949 0.379 13.997 0.4760 1.6995 2.2405 50751TIP3 OH262315 8.118 5.250 12.570 -0.1417 0.2921 -0.3823 50751TIP3 H162316 8.147 5.335 12.536 -0.5885 -0.0378 -1.6484 50751TIP3 H262317 8.046 5.225 12.513 -1.1936 -0.1343 1.0666 50752TIP3 OH262318 9.944 7.901 9.329 0.0396 0.5332 -0.1834 50752TIP3 H162319 9.949 7.894 9.424 -1.2901 1.3202 -0.0283 50752TIP3 H262320 9.858 7.866 9.307 -0.2299 1.6409 -0.9440 50753TIP3 OH262321 10.804 3.670 8.748 0.1222 -0.0112 -0.3003 50753TIP3 H162322 10.762 3.631 8.672 1.4645 -0.5066 -0.8334 50753TIP3 H262323 10.733 3.687 8.810 -0.6869 -1.9376 -0.6463 50754TIP3 OH262324 10.109 2.284 14.829 -0.4075 -0.0332 0.2048 50754TIP3 H162325 10.053 2.236 14.768 -0.8887 0.4117 0.2900 50754TIP3 H262326 10.101 2.236 14.912 -0.1211 -0.3683 0.0370 50755TIP3 OH262327 8.470 6.891 10.904 0.0165 -0.2885 -0.2182 50755TIP3 H162328 8.519 6.818 10.942 0.7392 0.4532 0.3152 50755TIP3 H262329 8.448 6.861 10.816 0.6233 -1.0048 -0.1379 50756TIP3 OH262330 1.191 2.619 10.020 0.0653 -0.4450 -0.4334 50756TIP3 H162331 1.096 2.619 10.033 -0.0515 -1.9239 -1.1179 50756TIP3 H262332 1.204 2.582 9.933 1.2735 -0.1089 -0.4151 50757TIP3 OH262333 0.213 8.355 10.175 0.1367 0.1824 0.0299 50757TIP3 H162334 0.266 8.277 10.192 0.3461 -0.2574 -2.3064 50757TIP3 H262335 0.244 8.387 10.090 -2.3700 0.7124 -0.7672 50758TIP3 OH262336 8.051 10.387 7.872 -0.1075 -0.3018 0.0869 50758TIP3 H162337 8.025 10.479 7.877 1.5306 0.2335 -0.6164 50758TIP3 H262338 8.032 10.362 7.782 1.4332 0.0095 -0.3487 50759TIP3 OH262339 6.038 0.978 10.009 -0.3894 -0.3110 0.5919 50759TIP3 H162340 6.090 0.954 10.085 -0.8167 -1.8933 0.4304 50759TIP3 H262341 6.049 0.904 9.948 1.7465 1.8356 -1.8883 50760TIP3 OH262342 4.108 3.695 10.886 0.4589 -0.2333 -0.0275 50760TIP3 H162343 4.022 3.684 10.846 -0.1344 0.1855 1.0775 50760TIP3 H262344 4.147 3.769 10.840 0.9812 -1.5027 -1.7331 50761TIP3 OH262345 0.499 4.577 12.802 -0.1101 -0.5551 0.4015 50761TIP3 H162346 0.594 4.570 12.789 -0.2365 -0.4245 -0.6639 50761TIP3 H262347 0.479 4.669 12.786 -0.3573 -0.4897 1.0642 50762TIP3 OH262348 9.978 5.772 15.229 0.2018 -0.0994 -0.6243 50762TIP3 H162349 10.054 5.751 15.175 0.3825 -0.2422 -0.3112 50762TIP3 H262350 9.988 5.720 15.309 0.8154 1.3495 0.2896 50763TIP3 OH262351 0.547 7.284 10.630 0.0542 -0.3300 0.5995 50763TIP3 H162352 0.499 7.281 10.547 0.5630 -1.1016 0.3208 50763TIP3 H262353 0.639 7.289 10.604 0.1566 1.0352 1.1311 50764TIP3 OH262354 2.352 0.378 14.325 -0.6527 0.3244 -0.3152 50764TIP3 H162355 2.359 0.365 14.420 -1.3093 2.9385 0.1840 50764TIP3 H262356 2.435 0.418 14.301 0.2632 -2.0063 -1.2528 50765TIP3 OH262357 5.537 2.561 15.588 -0.2911 -0.6560 -0.0871 50765TIP3 H162358 5.509 2.651 15.603 1.3241 -0.1155 -0.0456 50765TIP3 H262359 5.570 2.560 15.498 1.8786 -0.5282 0.6295 50766TIP3 OH262360 7.100 8.871 8.792 0.0640 0.5660 0.1913 50766TIP3 H162361 7.125 8.961 8.815 0.5461 1.1609 -2.3493 50766TIP3 H262362 7.182 8.822 8.791 -0.0402 0.3863 0.4421 50767TIP3 OH262363 7.559 9.735 7.850 -0.2663 1.1414 -0.1773 50767TIP3 H162364 7.523 9.648 7.869 -0.6279 1.1154 -0.9572 50767TIP3 H262365 7.581 9.771 7.936 1.6271 -0.4562 0.0707 50768TIP3 OH262366 5.626 8.130 14.327 -0.3803 -0.1156 -0.3138 50768TIP3 H162367 5.688 8.065 14.362 -3.2204 -1.6600 2.3397 50768TIP3 H262368 5.549 8.079 14.301 -1.1624 1.8458 -2.1679 50769TIP3 OH262369 3.704 1.318 9.519 -0.0795 -0.0885 -0.4734 50769TIP3 H162370 3.670 1.399 9.557 -1.1964 0.2674 -2.1637 50769TIP3 H262371 3.781 1.345 9.468 1.1346 -0.5040 1.0424 50770TIP3 OH262372 2.137 8.250 10.442 -0.0422 0.6953 -0.3558 50770TIP3 H162373 2.138 8.293 10.527 -1.0476 -0.3714 0.2292 50770TIP3 H262374 2.123 8.321 10.379 -3.1661 1.1620 0.6808 50771TIP3 OH262375 6.259 0.828 8.169 0.0809 -0.4611 0.0637 50771TIP3 H162376 6.179 0.776 8.165 -0.1644 0.0088 -1.9399 50771TIP3 H262377 6.275 0.839 8.263 -2.1328 -0.6501 0.5229 50772TIP3 OH262378 10.288 2.390 8.991 0.3326 0.8987 0.4738 50772TIP3 H162379 10.289 2.298 8.964 -0.2825 0.7616 0.8918 50772TIP3 H262380 10.224 2.432 8.934 0.8280 1.1362 0.0864 50773TIP3 OH262381 9.595 9.687 13.987 -0.4734 0.1859 -0.5065 50773TIP3 H162382 9.663 9.713 14.048 1.7873 -1.8144 -2.0261 50773TIP3 H262383 9.560 9.605 14.021 -0.1041 -0.2710 -1.1980 50774TIP3 OH262384 3.790 10.273 13.793 0.5949 -0.3180 -0.0724 50774TIP3 H162385 3.763 10.328 13.866 -1.3199 -2.8858 1.3257 50774TIP3 H262386 3.718 10.277 13.731 0.5033 -1.0586 -0.0289 50775TIP3 OH262387 9.269 4.625 14.489 0.4408 -0.0276 0.2054 50775TIP3 H162388 9.274 4.581 14.404 -0.8009 -0.0801 0.1435 50775TIP3 H262389 9.351 4.674 14.495 -0.4912 2.0220 -2.1738 50776TIP3 OH262390 3.645 9.598 12.999 0.3128 0.4924 -0.3080 50776TIP3 H162391 3.718 9.651 12.967 -0.3305 0.1449 -2.5358 50776TIP3 H262392 3.582 9.599 12.927 -1.1896 -0.5273 0.9350 50777TIP3 OH262393 5.709 8.252 8.523 0.1091 0.0543 0.0922 50777TIP3 H162394 5.717 8.311 8.448 0.5570 -1.5566 -1.1757 50777TIP3 H262395 5.619 8.220 8.518 -0.0230 0.3464 0.5654 50778TIP3 OH262396 6.755 10.552 9.658 -0.4250 0.1185 -0.5620 50778TIP3 H162397 6.845 10.544 9.689 -0.3215 0.8333 -0.6612 50778TIP3 H262398 6.708 10.594 9.730 -0.2909 1.3246 -1.1376 50779TIP3 OH262399 1.283 4.976 13.232 0.3426 0.0422 0.6137 50779TIP3 H162400 1.348 5.031 13.189 -0.0724 -0.1991 -0.3580 50779TIP3 H262401 1.225 5.037 13.277 -0.6106 0.4942 -1.1401 50780TIP3 OH262402 6.799 9.555 13.158 -0.4466 0.0814 0.5967 50780TIP3 H162403 6.789 9.460 13.162 -0.7325 0.1696 2.7700 50780TIP3 H262404 6.885 9.572 13.197 -1.1884 0.8259 1.9683 50781TIP3 OH262405 0.989 9.000 8.367 0.4635 0.2241 -0.3389 50781TIP3 H162406 0.902 9.027 8.394 0.2180 0.0820 -0.9664 50781TIP3 H262407 1.036 9.083 8.353 0.2862 0.3061 -0.4487 50782TIP3 OH262408 1.972 10.680 8.483 -0.0075 0.6966 0.1698 50782TIP3 H162409 1.879 10.666 8.502 0.1514 -0.8305 -0.0587 50782TIP3 H262410 1.972 10.728 8.400 -0.6041 -0.5081 -0.5606 50783TIP3 OH262411 3.307 1.185 13.151 -0.0597 -0.4615 -0.5947 50783TIP3 H162412 3.217 1.164 13.125 -0.2918 -0.7351 0.3844 50783TIP3 H262413 3.357 1.185 13.069 -1.1669 0.8660 -1.3082 50784TIP3 OH262414 5.194 4.039 13.463 0.1271 -0.1355 -0.2990 50784TIP3 H162415 5.225 3.956 13.499 0.5060 -0.3969 -1.1943 50784TIP3 H262416 5.100 4.040 13.483 -0.0336 -1.1333 -0.9303 50785TIP3 OH262417 11.092 0.351 9.859 -0.3459 0.2236 -0.1838 50785TIP3 H162418 11.140 0.277 9.895 -1.0170 0.3978 1.1177 50785TIP3 H262419 11.025 0.371 9.924 -0.5073 1.6522 -0.7412 50786TIP3 OH262420 5.418 7.689 9.704 0.2775 0.1176 0.1019 50786TIP3 H162421 5.481 7.622 9.729 -2.1314 -1.3859 2.6670 50786TIP3 H262422 5.354 7.643 9.650 -0.5905 0.6944 0.6120 50787TIP3 OH262423 3.088 4.961 9.372 -0.4925 -0.1163 0.1780 50787TIP3 H162424 3.014 5.022 9.378 -0.4142 0.0623 -0.5491 50787TIP3 H262425 3.067 4.892 9.434 -2.2153 -1.0649 -1.3656 50788TIP3 OH262426 2.110 1.300 10.877 -0.6254 -0.2429 0.0690 50788TIP3 H162427 2.134 1.393 10.876 -1.4278 -0.0297 -0.3514 50788TIP3 H262428 2.171 1.259 10.816 0.9092 -0.3172 1.5865 50789TIP3 OH262429 2.361 11.411 7.470 -0.1485 0.5093 -0.0155 50789TIP3 H162430 2.435 11.409 7.530 -0.9928 0.9754 1.0967 50789TIP3 H262431 2.285 11.427 7.527 -1.0250 0.6167 -1.1768 50790TIP3 OH262432 7.061 4.856 14.487 -0.6818 0.0025 -0.3585 50790TIP3 H162433 7.029 4.888 14.402 0.0573 0.1875 -0.5726 50790TIP3 H262434 7.005 4.780 14.506 1.1598 -2.0623 -2.5500 50791TIP3 OH262435 6.708 5.976 9.610 0.0933 -0.0438 -0.9270 50791TIP3 H162436 6.613 5.984 9.625 0.5013 0.8553 1.8991 50791TIP3 H262437 6.729 5.887 9.637 0.1533 0.0038 -0.8150 50792TIP3 OH262438 10.523 7.077 8.985 -0.2837 0.3990 -0.0305 50792TIP3 H162439 10.492 6.989 8.965 0.4346 0.2413 -0.5041 50792TIP3 H262440 10.505 7.128 8.906 1.9087 -0.0464 -0.8861 50793TIP3 OH262441 6.741 10.749 10.124 0.1539 -0.2115 -0.2055 50793TIP3 H162442 6.704 10.742 10.036 -1.0977 0.8605 0.1955 50793TIP3 H262443 6.700 10.679 10.174 0.8398 -0.7997 -0.4427 50794TIP3 OH262444 2.389 4.859 14.359 0.0024 -0.1082 -0.2065 50794TIP3 H162445 2.395 4.795 14.429 0.9008 -0.3643 -0.4974 50794TIP3 H262446 2.477 4.895 14.352 -0.3180 0.6322 -0.5390 50795TIP3 OH262447 0.229 2.892 10.630 -0.2428 0.0780 -1.4619 50795TIP3 H162448 0.224 2.987 10.640 0.7789 -0.1399 2.6344 50795TIP3 H262449 0.145 2.860 10.662 0.7427 -0.4844 0.7013 50796TIP3 OH262450 10.539 3.336 13.865 -0.5704 -0.3191 0.9945 50796TIP3 H162451 10.633 3.354 13.870 -0.4937 -0.6060 0.6388 50796TIP3 H262452 10.519 3.288 13.945 -0.5213 0.1969 1.3272 50797TIP3 OH262453 0.807 2.365 9.348 0.4367 0.2237 -0.2199 50797TIP3 H162454 0.728 2.313 9.333 1.0175 -0.5538 -0.6639 50797TIP3 H262455 0.790 2.411 9.430 -0.3453 -0.1919 -0.1384 50798TIP3 OH262456 8.167 8.041 12.591 0.4715 0.1904 -0.4602 50798TIP3 H162457 8.144 8.125 12.551 1.0773 0.0704 -1.0865 50798TIP3 H262458 8.183 8.062 12.683 -0.8027 0.4939 -0.2868 50799TIP3 OH262459 1.323 3.490 13.761 -0.1800 -0.2624 0.5548 50799TIP3 H162460 1.261 3.493 13.834 -0.4794 0.8135 0.2605 50799TIP3 H262461 1.292 3.555 13.699 -0.7420 -2.1530 -1.2348 50800TIP3 OH262462 11.115 2.149 9.584 -0.5124 0.0485 -0.3004 50800TIP3 H162463 11.093 2.060 9.614 -0.3777 -0.0060 -0.3606 50800TIP3 H262464 11.091 2.149 9.491 0.5667 -0.2934 -0.5849 50801TIP3 OH262465 1.739 5.907 8.588 0.0466 -0.2260 0.2107 50801TIP3 H162466 1.775 5.818 8.587 0.2442 -0.1619 1.0740 50801TIP3 H262467 1.725 5.926 8.680 -0.7232 0.3538 -0.0205 50802TIP3 OH262468 5.079 3.098 8.283 0.3075 -0.4280 0.6957 50802TIP3 H162469 5.002 3.042 8.296 -0.1906 0.6545 2.8324 50802TIP3 H262470 5.079 3.156 8.359 3.5753 -0.7387 1.0637 50803TIP3 OH262471 1.136 3.553 8.427 -0.4193 0.3084 -0.3576 50803TIP3 H162472 1.231 3.549 8.422 -0.4800 -0.1104 -1.3040 50803TIP3 H262473 1.110 3.610 8.354 -0.8939 0.4472 -0.0864 50804TIP3 OH262474 5.298 2.153 7.050 0.5773 -0.6832 0.3537 50804TIP3 H162475 5.211 2.128 7.081 0.6734 -0.5363 0.7500 50804TIP3 H262476 5.307 2.110 6.965 0.2185 -0.9089 0.4301 50805TIP3 OH262477 9.744 10.464 14.603 -0.3466 -0.1667 0.0738 50805TIP3 H162478 9.790 10.384 14.579 1.2131 1.0930 -1.4208 50805TIP3 H262479 9.749 10.467 14.698 3.1931 0.0930 0.0134 50806TIP3 OH262480 3.184 3.009 8.696 0.4006 0.6626 0.4231 50806TIP3 H162481 3.184 3.104 8.696 -0.0240 0.7416 -2.2476 50806TIP3 H262482 3.102 2.985 8.653 1.0980 -0.8579 -0.1412 50807TIP3 OH262483 7.956 10.821 12.290 -0.0041 0.0818 0.1931 50807TIP3 H162484 7.964 10.853 12.200 -0.8046 -2.1946 -0.7698 50807TIP3 H262485 7.867 10.785 12.294 -0.8017 2.1286 2.6287 50808TIP3 OH262486 3.649 3.937 13.234 0.1355 -0.5695 -0.7543 50808TIP3 H162487 3.661 3.916 13.142 3.2381 0.1560 -0.6283 50808TIP3 H262488 3.626 4.030 13.235 1.6715 -0.1696 -0.7815 50809TIP3 OH262489 1.123 7.444 8.268 0.1505 0.3419 0.4368 50809TIP3 H162490 1.098 7.369 8.322 -0.0947 0.4044 0.4102 50809TIP3 H262491 1.044 7.467 8.221 0.6332 -0.3748 -0.7549 50810TIP3 OH262492 10.667 3.880 12.973 0.5794 -0.1895 -0.4589 50810TIP3 H162493 10.616 3.912 13.048 -1.2015 -0.5936 -1.4360 50810TIP3 H262494 10.642 3.788 12.965 1.1210 -0.2761 -1.2548 50811TIP3 OH262495 9.774 6.159 10.355 0.2689 -0.0217 0.8494 50811TIP3 H162496 9.699 6.173 10.298 1.1640 -0.1486 -0.4058 50811TIP3 H262497 9.736 6.145 10.442 -1.1435 -0.1270 0.2401 50812TIP3 OH262498 8.345 10.353 15.449 -0.3435 0.6721 0.4023 50812TIP3 H162499 8.274 10.296 15.479 -0.3745 0.7118 0.4022 50812TIP3 H262500 8.408 10.293 15.408 -1.2936 0.8421 -1.4098 50813TIP3 OH262501 1.785 4.212 9.436 -0.0001 0.5567 -0.1512 50813TIP3 H162502 1.777 4.280 9.502 -0.8582 0.1988 0.1304 50813TIP3 H262503 1.740 4.247 9.359 2.5502 1.7403 -1.2266 50814TIP3 OH262504 8.073 4.964 10.169 0.4622 -0.6344 -0.4808 50814TIP3 H162505 8.137 4.898 10.142 -0.4322 -2.1349 0.8393 50814TIP3 H262506 8.116 5.012 10.239 1.5409 1.0301 -2.1909 50815TIP3 OH262507 9.040 8.291 8.128 -0.9165 -0.4393 0.3834 50815TIP3 H162508 9.097 8.305 8.052 -2.3711 -0.0524 -0.6659 50815TIP3 H262509 9.090 8.232 8.184 -0.1895 -1.5036 -1.3047 50816TIP3 OH262510 9.708 7.485 8.535 -0.2351 -1.0939 0.0156 50816TIP3 H162511 9.785 7.533 8.564 -0.2085 -0.5224 -0.9530 50816TIP3 H262512 9.647 7.553 8.506 -1.6989 -1.4265 2.0509 50817TIP3 OH262513 9.305 9.191 14.107 0.1308 -0.0377 0.4899 50817TIP3 H162514 9.357 9.187 14.187 0.8321 0.3970 0.0657 50817TIP3 H262515 9.359 9.147 14.041 -0.2690 -0.0402 0.1580 50818TIP3 OH262516 8.272 0.080 12.520 -0.3265 0.3569 -0.3066 50818TIP3 H162517 8.316 0.164 12.507 -2.4027 2.0236 2.3213 50818TIP3 H262518 8.241 0.055 12.433 0.9826 1.8990 -1.2725 50819TIP3 OH262519 0.541 5.782 10.555 -0.4007 -0.3617 -0.1535 50819TIP3 H162520 0.523 5.766 10.648 -1.0672 0.4598 -0.1274 50819TIP3 H262521 0.616 5.726 10.535 -0.2057 -0.4976 0.8962 50820TIP3 OH262522 9.034 5.102 10.661 0.3458 0.4526 -0.6296 50820TIP3 H162523 8.984 5.092 10.580 -0.1566 0.0707 -0.2788 50820TIP3 H262524 9.105 5.038 10.653 -0.0380 0.0032 -0.5229 50821TIP3 OH262525 8.631 6.029 13.236 -0.0498 -0.7834 -0.1658 50821TIP3 H162526 8.670 6.046 13.322 -0.9470 0.9141 -0.0520 50821TIP3 H262527 8.538 6.016 13.254 -0.5410 1.1510 -0.9634 50822TIP3 OH262528 11.011 4.737 13.745 -0.3504 0.8160 -0.4811 50822TIP3 H162529 11.105 4.748 13.734 -0.1978 -0.7425 -1.0124 50822TIP3 H262530 10.994 4.761 13.836 0.9063 -0.8029 0.2211 50823TIP3 OH262531 10.851 5.838 7.729 -0.5324 -0.5478 0.6492 50823TIP3 H162532 10.777 5.895 7.705 1.5973 2.3364 0.3871 50823TIP3 H262533 10.859 5.847 7.823 1.5246 2.1028 0.3435 50824TIP3 OH262534 7.094 2.817 11.097 -0.0880 -0.1622 0.3698 50824TIP3 H162535 7.053 2.730 11.097 1.5059 -0.9686 -0.1971 50824TIP3 H262536 7.170 2.807 11.040 -0.2251 1.8108 -0.2394 50825TIP3 OH262537 0.493 10.525 15.057 0.2696 0.1198 -1.0775 50825TIP3 H162538 0.510 10.611 15.020 -0.8305 0.5907 -0.5408 50825TIP3 H262539 0.398 10.524 15.072 -0.1368 -1.9954 -3.1082 50826TIP3 OH262540 11.391 9.093 10.213 0.5038 -0.3560 0.1483 50826TIP3 H162541 11.443 9.013 10.220 1.0342 -0.0707 -0.4469 50826TIP3 H262542 11.327 9.087 10.284 0.9416 -1.0118 0.4893 50827TIP3 OH262543 11.239 3.897 13.465 0.6099 -0.6657 0.3885 50827TIP3 H162544 11.180 3.964 13.430 -0.4678 -1.8253 -0.0862 50827TIP3 H262545 11.237 3.827 13.400 1.1505 -1.4736 1.2174 50828TIP3 OH262546 1.770 6.108 13.103 0.0158 0.2305 -0.2859 50828TIP3 H162547 1.685 6.131 13.142 0.1964 0.8601 -0.2502 50828TIP3 H262548 1.776 6.164 13.025 0.3479 0.1101 -0.3463 50829TIP3 OH262549 10.842 11.226 12.384 -0.5346 0.0247 0.2649 50829TIP3 H162550 10.760 11.242 12.337 -0.0285 0.2742 -0.5724 50829TIP3 H262551 10.910 11.256 12.323 0.2595 -1.6081 0.3085 50830TIP3 OH262552 6.721 6.912 12.718 -0.1124 -0.3653 -0.1250 50830TIP3 H162553 6.695 6.845 12.655 -1.1061 -1.5568 1.4539 50830TIP3 H262554 6.652 6.978 12.713 -0.9728 -1.1600 0.6548 50831TIP3 OH262555 10.218 1.526 14.712 -0.1027 0.6108 0.2281 50831TIP3 H162556 10.162 1.453 14.687 -1.6108 1.7112 0.2603 50831TIP3 H262557 10.300 1.485 14.740 -0.8412 -1.0368 0.0810 50832TIP3 OH262558 1.988 3.774 8.604 0.4970 -0.1448 -0.5407 50832TIP3 H162559 1.958 3.730 8.684 0.0129 1.8620 0.4620 50832TIP3 H262560 1.911 3.775 8.547 -0.9192 3.1060 1.1793 50833TIP3 OH262561 2.294 0.515 12.810 -0.0015 -0.0490 0.2322 50833TIP3 H162562 2.240 0.572 12.864 -0.4829 0.6364 -0.9619 50833TIP3 H262563 2.237 0.442 12.788 -0.4371 0.6451 -0.9785 50834TIP3 OH262564 7.040 6.372 10.486 0.6857 -0.1702 -0.1472 50834TIP3 H162565 7.054 6.462 10.517 2.1988 0.2142 -1.8135 50834TIP3 H262566 7.113 6.323 10.524 -1.7701 -1.5470 3.4136 50835TIP3 OH262567 4.133 2.746 14.222 -0.1302 -0.2158 0.3875 50835TIP3 H162568 4.070 2.794 14.276 0.4909 1.2056 -0.1254 50835TIP3 H262569 4.119 2.779 14.134 1.2101 -0.0317 0.2355 50836TIP3 OH262570 4.766 9.689 9.512 -0.4535 0.6059 0.5456 50836TIP3 H162571 4.832 9.751 9.481 0.0038 0.6143 1.5153 50836TIP3 H262572 4.781 9.610 9.460 -0.5429 1.0323 -0.1590 50837TIP3 OH262573 3.087 0.235 13.573 0.7151 0.1184 -0.5687 50837TIP3 H162574 3.084 0.329 13.590 -0.1500 -0.1385 0.9026 50837TIP3 H262575 3.139 0.199 13.645 -2.9825 -1.0099 1.8110 50838TIP3 OH262576 1.634 7.350 9.292 -0.3824 -0.1362 0.0567 50838TIP3 H162577 1.588 7.355 9.376 -0.0417 -0.2408 0.2517 50838TIP3 H262578 1.614 7.262 9.259 -0.7140 -0.0093 -0.0903 50839TIP3 OH262579 11.494 9.855 7.706 0.1760 0.4059 0.2748 50839TIP3 H162580 11.585 9.881 7.693 0.4228 -0.1588 0.8105 50839TIP3 H262581 11.494 9.760 7.693 -1.0433 0.7285 -3.6290 50840TIP3 OH262582 5.847 4.093 8.950 0.2684 -0.6347 0.1111 50840TIP3 H162583 5.840 4.157 8.879 0.6486 1.4737 1.8618 50840TIP3 H262584 5.930 4.048 8.933 -1.0531 -2.3691 -2.3846 50841TIP3 OH262585 0.567 2.339 10.141 0.2946 0.6678 0.1827 50841TIP3 H162586 0.557 2.286 10.220 0.9161 1.2932 0.6862 50841TIP3 H262587 0.650 2.309 10.103 -0.9751 -1.1093 -1.3874 50842TIP3 OH262588 2.076 10.862 11.636 0.1666 0.5397 0.5787 50842TIP3 H162589 2.128 10.942 11.651 1.3624 -0.5875 2.9972 50842TIP3 H262590 2.140 10.791 11.643 -0.7012 -0.6924 -2.4089 50843TIP3 OH262591 2.275 9.934 12.874 -0.0996 0.0619 -0.0469 50843TIP3 H162592 2.189 9.976 12.867 0.2231 0.6801 -0.4016 50843TIP3 H262593 2.288 9.923 12.968 -0.8415 -0.6272 -0.0193 50844TIP3 OH262594 9.070 7.512 8.178 0.4003 0.2665 -0.0410 50844TIP3 H162595 9.041 7.475 8.094 1.0079 0.0082 -0.1402 50844TIP3 H262596 9.157 7.476 8.191 0.8843 1.4081 0.0114 50845TIP3 OH262597 0.718 6.580 13.235 -0.2628 0.1968 0.1952 50845TIP3 H162598 0.696 6.541 13.150 -0.9389 -1.5301 1.1002 50845TIP3 H262599 0.654 6.650 13.247 0.9686 1.6822 -1.4813 50846TIP3 OH262600 4.421 3.025 11.366 -0.4291 -0.2481 -0.6047 50846TIP3 H162601 4.508 3.050 11.336 -0.0709 -1.3994 -0.5847 50846TIP3 H262602 4.370 3.105 11.362 0.3672 0.2324 -1.5610 50847TIP3 OH262603 5.765 11.535 13.449 -0.1391 -0.2667 0.0207 50847TIP3 H162604 5.685 11.573 13.486 -1.2340 -1.2785 -1.2141 50847TIP3 H262605 5.826 11.609 13.444 -0.3962 0.2050 2.4571 50848TIP3 OH262606 1.982 1.160 7.200 -0.6678 -0.0114 0.3725 50848TIP3 H162607 2.036 1.231 7.234 -0.0887 0.2594 -1.0136 50848TIP3 H262608 2.045 1.091 7.177 -0.9445 0.0610 -0.6779 50849TIP3 OH262609 8.679 2.637 7.436 0.6394 -0.3849 -0.2220 50849TIP3 H162610 8.774 2.634 7.437 0.6296 -0.7356 0.3038 50849TIP3 H262611 8.656 2.657 7.345 1.2715 2.5534 0.1724 50850TIP3 OH262612 2.375 2.686 10.582 -0.0201 0.3142 0.2789 50850TIP3 H162613 2.302 2.688 10.644 1.0573 1.9142 1.5566 50850TIP3 H262614 2.445 2.735 10.624 0.7025 1.7030 -2.2746 50851TIP3 OH262615 8.664 10.028 13.214 0.1189 -0.6230 0.7712 50851TIP3 H162616 8.600 10.051 13.146 -0.0111 -0.0520 1.0786 50851TIP3 H262617 8.734 9.984 13.166 -0.4471 -1.1546 0.4109 50852TIP3 OH262618 3.506 11.395 9.708 -0.4961 -0.2557 -0.2596 50852TIP3 H162619 3.447 11.464 9.677 -1.4039 -1.3227 -1.0051 50852TIP3 H262620 3.492 11.322 9.647 1.6236 -0.5552 -0.4862 50853TIP3 OH262621 3.938 4.265 12.821 -0.0372 -0.1401 -0.1944 50853TIP3 H162622 3.865 4.216 12.782 -1.6327 1.3871 0.7238 50853TIP3 H262623 3.935 4.242 12.914 0.9954 -0.4208 -0.2147 50854TIP3 OH262624 4.756 6.246 8.275 -1.1286 0.2584 -0.1849 50854TIP3 H162625 4.685 6.208 8.222 -2.5094 0.6601 1.2980 50854TIP3 H262626 4.723 6.242 8.365 -0.0037 2.0868 0.3574 50855TIP3 OH262627 5.009 9.177 13.854 -0.1428 0.2961 0.1699 50855TIP3 H162628 5.098 9.175 13.819 -0.1246 -0.6176 0.2370 50855TIP3 H262629 5.008 9.249 13.916 0.4867 0.4452 0.0076 50856TIP3 OH262630 6.388 6.284 13.197 0.1293 -0.1555 0.2911 50856TIP3 H162631 6.349 6.330 13.123 0.0608 -0.2225 0.2857 50856TIP3 H262632 6.371 6.341 13.272 -0.5936 -0.5172 0.4066 50857TIP3 OH262633 7.139 9.912 13.412 0.1664 0.1655 -0.5319 50857TIP3 H162634 7.173 9.862 13.486 1.0961 0.7684 -0.5328 50857TIP3 H262635 7.203 9.982 13.399 -2.2595 2.9105 1.0292 50858TIP3 OH262636 5.463 3.493 14.290 0.3134 -0.0488 -0.0687 50858TIP3 H162637 5.389 3.550 14.269 0.6409 0.1637 -0.6665 50858TIP3 H262638 5.479 3.507 14.383 0.0287 0.4072 -0.0862 50859TIP3 OH262639 2.645 1.072 14.407 0.5486 -0.7345 -0.7170 50859TIP3 H162640 2.593 1.014 14.462 0.6863 0.4369 0.6984 50859TIP3 H262641 2.733 1.067 14.443 0.4613 0.7072 -0.2442 50860TIP3 OH262642 4.349 7.480 9.030 0.6582 -0.0662 0.1113 50860TIP3 H162643 4.346 7.421 8.955 0.8741 -1.5623 1.2442 50860TIP3 H262644 4.434 7.524 9.023 -0.0095 1.0551 -1.4054 50861TIP3 OH262645 1.736 6.053 12.438 0.4831 -0.8260 -0.7277 50861TIP3 H162646 1.777 5.966 12.438 1.3500 -0.4242 -0.5401 50861TIP3 H262647 1.790 6.105 12.497 -1.3676 -0.7479 1.0061 50862TIP3 OH262648 7.473 4.037 11.899 -0.0470 0.2696 -0.6264 50862TIP3 H162649 7.540 4.051 11.966 0.0352 -0.5767 -0.5186 50862TIP3 H262650 7.405 4.102 11.918 0.8263 1.2853 -0.8677 50863TIP3 OH262651 0.744 4.999 12.806 -0.1090 0.3689 0.0822 50863TIP3 H162652 0.828 5.019 12.765 1.3559 1.1639 3.1219 50863TIP3 H262653 0.728 4.907 12.787 0.6579 0.5776 -1.7676 50864TIP3 OH262654 7.030 10.782 9.434 -0.5310 0.0368 0.3494 50864TIP3 H162655 7.101 10.759 9.374 -1.2148 1.2171 -1.0052 50864TIP3 H262656 7.073 10.816 9.512 0.3935 -0.0163 -0.1325 50865TIP3 OH262657 4.465 10.529 8.979 -0.2589 -0.1574 0.4645 50865TIP3 H162658 4.428 10.554 9.064 -1.0117 -1.0525 0.4214 50865TIP3 H262659 4.417 10.449 8.956 0.4170 -0.2936 -0.4848 50866TIP3 OH262660 10.903 0.055 10.912 -0.7407 0.2766 -0.5744 50866TIP3 H162661 10.826 0.001 10.932 -1.9741 2.6976 1.8848 50866TIP3 H262662 10.962 -0.005 10.867 -2.9016 -2.4778 -0.0779 50867TIP3 OH262663 7.194 5.653 7.906 -0.1376 0.0276 -0.3768 50867TIP3 H162664 7.144 5.701 7.841 0.4940 3.3212 1.3556 50867TIP3 H262665 7.141 5.657 7.986 1.1399 0.2410 0.5017 50868TIP3 OH262666 5.595 2.526 13.728 0.4986 0.1960 0.0447 50868TIP3 H162667 5.512 2.490 13.759 1.1364 -2.2599 -0.8216 50868TIP3 H262668 5.641 2.451 13.690 1.3680 2.1998 -3.3387 50869TIP3 OH262669 9.218 5.821 9.599 -0.0177 0.1348 0.6668 50869TIP3 H162670 9.280 5.748 9.599 -0.5120 -0.3020 -0.3951 50869TIP3 H262671 9.272 5.897 9.618 0.4899 -0.5103 1.9343 50870TIP3 OH262672 4.921 2.321 7.849 -0.1992 -0.0809 -0.7764 50870TIP3 H162673 4.881 2.277 7.924 0.0205 -1.0359 -1.2004 50870TIP3 H262674 4.902 2.264 7.775 0.2199 0.4749 -1.3230 50871TIP3 OH262675 11.564 0.502 14.918 -0.2177 1.0681 0.2659 50871TIP3 H162676 11.535 0.448 14.844 0.7483 0.4518 0.3033 50871TIP3 H262677 11.579 0.439 14.989 2.1690 1.1483 -0.0655 50872TIP3 OH262678 9.781 11.110 9.224 -0.0644 0.3959 -0.2836 50872TIP3 H162679 9.814 11.180 9.280 -0.4710 -1.1441 2.0350 50872TIP3 H262680 9.745 11.155 9.148 -0.1657 2.6717 1.0176 50873TIP3 OH262681 9.173 11.347 10.100 0.0463 0.2787 -0.3921 50873TIP3 H162682 9.178 11.437 10.132 -0.9107 0.5182 -0.8756 50873TIP3 H262683 9.079 11.330 10.091 0.2309 -0.5746 -0.8418 50874TIP3 OH262684 8.509 5.331 8.979 0.1556 -0.3524 0.4614 50874TIP3 H162685 8.578 5.323 8.913 -3.5628 1.0068 -4.2173 50874TIP3 H262686 8.514 5.422 9.008 -0.4408 0.1807 -1.0122 50875TIP3 OH262687 8.335 4.721 8.436 0.6585 -0.1758 0.3561 50875TIP3 H162688 8.304 4.645 8.485 0.3294 0.2494 0.8157 50875TIP3 H262689 8.340 4.791 8.500 1.0750 0.1678 -0.0387 50876TIP3 OH262690 3.329 6.836 12.250 -0.0763 -0.6320 0.2703 50876TIP3 H162691 3.406 6.892 12.248 0.4094 -1.3304 -1.0964 50876TIP3 H262692 3.268 6.876 12.188 -0.5656 -0.4754 0.8329 50877TIP3 OH262693 2.698 5.224 11.124 -0.1128 0.5660 0.1498 50877TIP3 H162694 2.700 5.249 11.217 1.0882 0.6272 0.1243 50877TIP3 H262695 2.636 5.285 11.085 0.0017 1.0978 0.7677 50878TIP3 OH262696 6.652 6.120 14.205 -0.4512 -0.1766 0.4558 50878TIP3 H162697 6.708 6.060 14.256 -0.9519 -0.2647 0.9063 50878TIP3 H262698 6.660 6.088 14.115 -0.5000 -0.7568 0.6509 50879TIP3 OH262699 7.107 8.246 10.709 -0.4765 -0.2494 -0.0610 50879TIP3 H162700 7.119 8.239 10.615 0.2959 0.7158 -0.0485 50879TIP3 H262701 7.170 8.184 10.746 0.5012 0.6693 -0.1468 50880TIP3 OH262702 11.548 1.847 7.383 -0.0591 -0.2779 -0.3654 50880TIP3 H162703 11.556 1.920 7.444 0.5693 -1.3792 0.8973 50880TIP3 H262704 11.550 1.889 7.296 1.8885 1.0918 0.2691 50881TIP3 OH262705 3.885 7.891 12.296 -0.4796 0.3700 0.7304 50881TIP3 H162706 3.792 7.910 12.300 -0.2188 2.0531 -0.2654 50881TIP3 H262707 3.891 7.797 12.311 -2.3827 0.1158 0.1621 50882TIP3 OH262708 8.313 5.069 9.468 -0.6102 -0.0006 0.1120 50882TIP3 H162709 8.269 5.106 9.392 1.0727 1.5905 -0.1659 50882TIP3 H262710 8.365 4.996 9.433 0.0220 0.6145 -0.2475 50883TIP3 OH262711 4.883 5.392 8.195 -1.0523 -0.3446 0.1136 50883TIP3 H162712 4.897 5.393 8.289 -1.7101 0.3845 0.2169 50883TIP3 H262713 4.971 5.402 8.157 -0.7008 -1.3996 0.6231 50884TIP3 OH262714 6.965 8.743 15.537 -0.4982 -0.3703 -0.5426 50884TIP3 H162715 7.050 8.700 15.543 -0.3664 -0.2027 -1.1204 50884TIP3 H262716 6.913 8.688 15.479 -0.7058 -0.3450 -0.3855 50885TIP3 OH262717 5.169 9.832 10.786 -0.3197 -0.3610 0.0074 50885TIP3 H162718 5.165 9.832 10.881 0.1572 0.8914 0.0518 50885TIP3 H262719 5.083 9.801 10.758 -0.8619 0.3555 0.8450 50886TIP3 OH262720 3.239 10.008 12.132 -0.0006 0.0693 -0.3081 50886TIP3 H162721 3.183 10.075 12.093 0.5386 1.3054 0.9465 50886TIP3 H262722 3.232 9.933 12.073 -0.8615 1.1204 -1.5914 50887TIP3 OH262723 3.439 1.389 9.859 0.2173 0.2406 -0.0893 50887TIP3 H162724 3.394 1.310 9.887 0.7865 0.1096 0.4878 50887TIP3 H262725 3.529 1.361 9.840 0.6092 0.8441 0.7624 50888TIP3 OH262726 2.606 7.304 12.585 0.0470 0.2181 -0.4714 50888TIP3 H162727 2.671 7.321 12.653 -0.9388 1.7143 0.1583 50888TIP3 H262728 2.600 7.387 12.537 -0.6589 -0.2193 -1.1741 50889TIP3 OH262729 1.494 9.385 12.990 0.0161 0.2664 0.6634 50889TIP3 H162730 1.425 9.450 13.001 -1.0489 -0.5097 -1.0848 50889TIP3 H262731 1.450 9.301 13.001 0.3721 -0.2848 -1.6032 50890TIP3 OH262732 9.502 8.471 13.442 0.0665 0.6196 -0.4665 50890TIP3 H162733 9.524 8.411 13.513 0.5929 1.4685 0.0908 50890TIP3 H262734 9.410 8.493 13.457 0.1762 0.7937 -0.0520 50891TIP3 OH262735 0.260 6.822 13.841 0.0049 -0.1330 -0.2890 50891TIP3 H162736 0.172 6.798 13.871 -0.9271 0.7818 -2.1381 50891TIP3 H262737 0.266 6.916 13.857 -0.3630 0.3031 -2.4319 50892TIP3 OH262738 7.555 11.543 8.537 0.6249 -0.4809 0.4122 50892TIP3 H162739 7.476 11.536 8.589 -0.3206 0.6122 -0.8155 50892TIP3 H262740 7.597 11.458 8.545 0.2600 -0.5038 2.5128 50893TIP3 OH262741 0.334 4.741 8.432 0.3246 -0.2926 -0.1503 50893TIP3 H162742 0.415 4.746 8.483 0.7675 -2.7860 -0.5041 50893TIP3 H262743 0.352 4.675 8.365 -1.4327 0.3811 -1.3634 50894TIP3 OH262744 11.094 11.148 14.404 -0.2326 -0.3011 -0.3273 50894TIP3 H162745 11.145 11.088 14.350 1.0233 0.0352 0.4452 50894TIP3 H262746 11.005 11.140 14.371 0.4287 -0.3486 -2.2213 50895TIP3 OH262747 6.914 1.836 9.755 0.5292 0.2057 -0.2537 50895TIP3 H162748 6.920 1.844 9.659 1.9643 0.8620 -0.1371 50895TIP3 H262749 6.978 1.768 9.777 1.1234 0.9293 0.3227 50896TIP3 OH262750 2.461 0.817 8.666 0.5264 0.8951 0.4738 50896TIP3 H162751 2.386 0.856 8.711 -0.6329 -1.1032 0.4089 50896TIP3 H262752 2.440 0.825 8.573 -0.5516 -1.2172 0.4649 50897TIP3 OH262753 10.807 6.319 10.680 0.2699 -0.1328 0.2012 50897TIP3 H162754 10.733 6.306 10.620 1.4710 1.2097 -1.6755 50897TIP3 H262755 10.833 6.231 10.705 -1.0603 -0.6852 -0.2451 50898TIP3 OH262756 0.602 1.393 9.005 0.5282 0.3345 0.1224 50898TIP3 H162757 0.663 1.359 8.940 1.1179 -0.6143 1.1415 50898TIP3 H262758 0.573 1.477 8.969 2.4884 0.8620 -0.3683 50899TIP3 OH262759 5.369 2.793 15.642 0.0094 -0.6378 -0.2444 50899TIP3 H162760 5.412 2.831 15.718 0.7902 -1.3294 -0.3402 50899TIP3 H262761 5.396 2.849 15.569 0.3774 -0.8054 -0.2351 50900TIP3 OH262762 3.838 10.330 8.621 0.3360 0.5887 0.2558 50900TIP3 H162763 3.833 10.403 8.558 -0.9150 0.2592 -0.0439 50900TIP3 H262764 3.754 10.330 8.666 1.0102 0.4690 1.5772 50901TIP3 OH262765 11.350 0.887 8.045 -0.1348 -0.3048 -0.2715 50901TIP3 H162766 11.311 0.846 8.122 1.7690 0.0012 0.9175 50901TIP3 H262767 11.305 0.847 7.971 -1.7908 -0.8503 0.9758 50902TIP3 OH262768 6.639 9.483 12.664 0.0831 0.3973 -0.4408 50902TIP3 H162769 6.715 9.466 12.720 0.6758 0.3302 -1.2608 50902TIP3 H262770 6.611 9.571 12.689 -0.1077 0.0906 0.4702 50903TIP3 OH262771 2.203 7.067 12.827 -0.0562 -0.7182 0.2626 50903TIP3 H162772 2.244 7.084 12.742 -0.3564 0.0801 0.2752 50903TIP3 H262773 2.119 7.111 12.822 0.3413 0.1853 1.3393 50904TIP3 OH262774 1.754 7.649 10.711 0.1174 0.2643 0.4042 50904TIP3 H162775 1.821 7.587 10.738 -0.1360 0.6015 1.8643 50904TIP3 H262776 1.774 7.667 10.619 0.8554 -1.1069 0.2710 50905TIP3 OH262777 1.308 4.045 10.247 0.1902 -0.3461 -0.6049 50905TIP3 H162778 1.397 4.011 10.251 0.7339 1.0384 -0.2489 50905TIP3 H262779 1.285 4.061 10.339 -0.2776 -0.3276 -0.7229 50906TIP3 OH262780 9.492 5.870 12.797 -0.6150 -0.3046 -0.6645 50906TIP3 H162781 9.451 5.947 12.836 1.4813 0.5551 0.0221 50906TIP3 H262782 9.514 5.815 12.872 0.3332 -0.2719 -0.9047 50907TIP3 OH262783 4.437 6.573 12.508 -0.7437 -0.9541 -0.4548 50907TIP3 H162784 4.390 6.492 12.528 -2.5957 -0.0114 -0.7173 50907TIP3 H262785 4.437 6.622 12.590 -2.8919 0.2794 -1.0981 50908TIP3 OH262786 0.003 1.997 8.257 0.5862 0.7367 -0.2697 50908TIP3 H162787 -0.005 1.902 8.250 -0.1497 0.8141 -0.6535 50908TIP3 H262788 0.013 2.014 8.350 2.2370 0.1930 -0.3184 50909TIP3 OH262789 8.480 1.606 13.949 0.4538 -0.4965 0.9780 50909TIP3 H162790 8.385 1.608 13.936 0.4061 -0.1468 1.3704 50909TIP3 H262791 8.505 1.518 13.922 -0.1003 -0.8731 1.6523 50910TIP3 OH262792 8.188 1.642 13.936 0.2826 0.1371 0.1014 50910TIP3 H162793 8.167 1.558 13.894 -0.0225 1.5237 -2.7509 50910TIP3 H262794 8.104 1.681 13.956 0.2695 1.1463 -1.6879 50911TIP3 OH262795 11.288 9.144 11.000 0.1900 0.3718 -0.3170 50911TIP3 H162796 11.242 9.228 11.008 -0.2113 0.0345 1.4275 50911TIP3 H262797 11.379 9.167 10.984 -0.1517 1.0884 -1.3552 50912TIP3 OH262798 8.231 0.624 9.919 0.0490 0.5298 -0.8433 50912TIP3 H162799 8.143 0.652 9.943 -0.3614 -0.0803 -1.5566 50912TIP3 H262800 8.266 0.697 9.868 0.5343 1.3905 0.6758 50913TIP3 OH262801 6.898 5.893 8.026 -0.2193 -0.0550 -0.0472 50913TIP3 H162802 6.869 5.976 7.988 -2.6116 -1.2229 -0.9740 50913TIP3 H262803 6.852 5.886 8.109 2.6744 1.0545 1.8362 50914TIP3 OH262804 8.609 3.425 11.346 -0.0022 -0.2733 -1.0217 50914TIP3 H162805 8.621 3.419 11.251 -0.1468 -0.6829 -1.0159 50914TIP3 H262806 8.523 3.466 11.356 0.1137 -0.0171 -1.0670 50915TIP3 OH262807 9.171 9.737 13.751 0.4740 -0.8161 0.3254 50915TIP3 H162808 9.154 9.644 13.762 -0.2221 -0.6462 0.7556 50915TIP3 H262809 9.179 9.771 13.840 -0.7909 -0.2012 0.2232 50916TIP3 OH262810 7.617 5.877 8.575 0.0682 0.7242 0.3138 50916TIP3 H162811 7.549 5.868 8.509 -0.9664 0.3829 1.3960 50916TIP3 H262812 7.570 5.879 8.658 1.4005 0.2326 1.1115 50917TIP3 OH262813 6.779 5.111 13.457 -0.4321 0.0250 0.2174 50917TIP3 H162814 6.872 5.110 13.435 -0.8936 -0.1322 -1.9712 50917TIP3 H262815 6.751 5.201 13.443 -0.6787 -0.0031 0.5213 50918TIP3 OH262816 4.427 6.301 12.893 -0.0911 -0.1282 0.2205 50918TIP3 H162817 4.394 6.390 12.898 -0.7351 -0.3560 0.1163 50918TIP3 H262818 4.410 6.264 12.979 1.7638 0.3803 0.8419 50919TIP3 OH262819 11.540 2.925 13.297 0.0942 0.5040 0.5384 50919TIP3 H162820 11.545 2.966 13.211 -1.2117 1.4727 0.8886 50919TIP3 H262821 11.621 2.951 13.341 0.9555 -0.3139 -0.4923 50920TIP3 OH262822 1.723 9.441 12.242 -0.2071 0.4659 0.1061 50920TIP3 H162823 1.777 9.507 12.198 -0.9557 1.7587 1.0490 50920TIP3 H262824 1.736 9.361 12.191 0.4638 1.4244 -1.2804 50921TIP3 OH262825 1.860 9.953 11.510 0.3702 -0.3140 -0.3881 50921TIP3 H162826 1.823 9.890 11.449 -1.9385 -0.2928 0.8657 50921TIP3 H262827 1.951 9.926 11.522 0.5307 -1.0148 -2.8535 50922TIP3 OH262828 11.453 6.698 7.895 -0.0143 -0.3641 0.2862 50922TIP3 H162829 11.504 6.681 7.816 1.7042 -1.3773 1.5291 50922TIP3 H262830 11.387 6.628 7.896 1.9484 -2.3544 1.2528 50923TIP3 OH262831 6.716 11.075 12.225 -0.4763 0.0124 0.8116 50923TIP3 H162832 6.768 11.111 12.297 0.5976 -0.3001 0.2067 50923TIP3 H262833 6.771 11.086 12.147 -1.4010 -0.1447 0.1186 50924TIP3 OH262834 7.262 11.445 9.124 -0.1661 -0.6473 -0.5873 50924TIP3 H162835 7.340 11.497 9.147 -0.3093 -0.4057 -0.6500 50924TIP3 H262836 7.191 11.485 9.174 -0.2356 -0.9198 -0.4694 50925TIP3 OH262837 8.054 9.843 14.427 0.5406 0.0311 0.0084 50925TIP3 H162838 8.093 9.756 14.424 -2.9250 -1.7027 0.2260 50925TIP3 H262839 8.042 9.868 14.336 3.3331 1.3154 -0.1136 50926TIP3 OH262840 8.488 4.228 14.347 0.3744 0.1736 -0.4797 50926TIP3 H162841 8.539 4.299 14.308 3.3654 -0.5906 1.6801 50926TIP3 H262842 8.439 4.269 14.418 0.4056 0.4300 -0.6063 50927TIP3 OH262843 6.724 5.876 13.029 -0.1736 0.4031 0.0066 50927TIP3 H162844 6.778 5.810 13.072 0.5143 0.3341 -0.9393 50927TIP3 H262845 6.656 5.896 13.093 0.1152 -0.5805 0.6458 50928TIP3 OH262846 11.100 0.993 9.794 -0.2053 0.2374 -0.1448 50928TIP3 H162847 11.140 1.081 9.788 -1.2151 0.6951 -0.3175 50928TIP3 H262848 11.157 0.938 9.740 -0.0315 0.9689 -0.7285 50929TIP3 OH262849 2.352 9.443 10.823 -0.1494 -0.0902 -0.2856 50929TIP3 H162850 2.367 9.357 10.864 -0.8675 -0.2896 -0.4268 50929TIP3 H262851 2.304 9.492 10.889 3.9350 1.8050 1.6498 50930TIP3 OH262852 9.519 5.504 9.404 0.6342 -0.3724 0.1939 50930TIP3 H162853 9.575 5.460 9.340 -0.4684 0.3111 -1.2919 50930TIP3 H262854 9.546 5.596 9.402 0.2812 -0.2595 0.3548 50931TIP3 OH262855 10.789 2.801 9.225 0.2494 -0.1319 -0.4368 50931TIP3 H162856 10.828 2.714 9.233 -0.5451 -0.3700 1.6528 50931TIP3 H262857 10.722 2.791 9.157 0.2061 -1.1592 -0.2683 50932TIP3 OH262858 8.206 8.233 14.339 -0.1254 -0.1338 -0.0130 50932TIP3 H162859 8.207 8.212 14.432 0.6970 -0.7565 -0.1508 50932TIP3 H262860 8.281 8.289 14.325 1.6731 -2.5471 -0.8070 50933TIP3 OH262861 7.181 10.566 11.493 -0.3204 -0.2258 -0.6093 50933TIP3 H162862 7.245 10.499 11.468 0.9753 1.0040 -0.6896 50933TIP3 H262863 7.143 10.595 11.410 -1.1483 -1.0784 -0.5493 50934TIP3 OH262864 11.058 1.744 10.600 -0.2755 0.2650 0.2735 50934TIP3 H162865 11.111 1.765 10.677 0.5295 0.7835 -0.4096 50934TIP3 H262866 10.976 1.791 10.615 0.0635 0.7788 0.5871 50935TIP3 OH262867 10.271 3.963 14.184 -0.2031 -0.1395 0.2611 50935TIP3 H162868 10.330 4.033 14.213 1.0497 -1.1716 0.2881 50935TIP3 H262869 10.298 3.946 14.093 -1.2669 0.1688 -0.1325 50936TIP3 OH262870 9.027 10.920 13.365 0.0139 0.4045 -0.2512 50936TIP3 H162871 8.944 10.934 13.320 0.7448 0.5200 -1.6430 50936TIP3 H262872 9.080 10.871 13.303 1.4922 1.6180 -0.0236 50937TIP3 OH262873 6.856 7.283 14.018 0.1563 0.0393 0.2412 50937TIP3 H162874 6.866 7.213 14.083 -1.7583 0.7318 1.3614 50937TIP3 H262875 6.794 7.344 14.058 0.2540 1.3737 -1.5441 50938TIP3 OH262876 7.615 7.184 10.795 0.9945 -0.2878 -0.2333 50938TIP3 H162877 7.642 7.174 10.704 2.8231 -0.5104 0.2924 50938TIP3 H262878 7.691 7.224 10.838 -0.8876 2.7617 0.6125 50939TIP3 OH262879 5.029 2.697 11.863 -0.1315 -0.4249 0.2222 50939TIP3 H162880 5.104 2.709 11.921 -0.0855 -1.1103 0.3124 50939TIP3 H262881 5.063 2.714 11.775 -0.2268 0.7249 0.3978 50940TIP3 OH262882 7.581 10.643 6.853 -1.1817 0.1932 -0.6624 50940TIP3 H162883 7.521 10.568 6.856 -0.2819 -0.5102 1.1459 50940TIP3 H262884 7.542 10.707 6.913 -0.6822 0.1585 -0.2941 50941TIP3 OH262885 10.857 5.641 13.093 0.0395 0.2093 0.8718 50941TIP3 H162886 10.869 5.549 13.116 -1.3145 -0.9085 -2.2999 50941TIP3 H262887 10.947 5.674 13.083 0.7969 -2.1854 -2.3492 50942TIP3 OH262888 9.310 0.717 13.271 -0.5164 -0.7605 0.6950 50942TIP3 H162889 9.297 0.791 13.211 -0.1230 -0.8138 0.5445 50942TIP3 H262890 9.394 0.735 13.313 0.6547 -2.2086 -0.9182 50943TIP3 OH262891 1.225 1.940 14.025 0.2798 0.2045 0.7278 50943TIP3 H162892 1.227 1.874 13.956 1.3531 0.8106 0.1584 50943TIP3 H262893 1.313 1.977 14.026 -0.6563 2.7438 -0.0987 50944TIP3 OH262894 9.797 4.627 12.457 -0.6636 0.9235 -0.0394 50944TIP3 H162895 9.758 4.672 12.532 0.4656 2.3236 -0.2458 50944TIP3 H262896 9.891 4.627 12.476 -0.6378 -2.2172 0.3869 50945TIP3 OH262897 11.333 3.656 12.405 -0.0682 0.8763 -0.1347 50945TIP3 H162898 11.285 3.610 12.336 0.2169 -0.2025 0.3717 50945TIP3 H262899 11.425 3.643 12.382 0.1836 -2.1879 2.0534 50946TIP3 OH262900 10.753 6.061 10.771 0.0460 0.4217 -0.1198 50946TIP3 H162901 10.802 6.073 10.852 1.7252 0.8946 -1.1680 50946TIP3 H262902 10.772 5.971 10.744 -0.0348 0.4554 -0.2940 50947TIP3 OH262903 2.545 1.958 13.013 0.5866 0.0037 -0.2190 50947TIP3 H162904 2.592 1.916 12.941 0.1026 -0.2867 -0.3703 50947TIP3 H262905 2.574 1.911 13.091 0.6563 -0.0819 -0.2955 50948TIP3 OH262906 10.101 0.480 13.892 -0.4925 0.3551 0.2021 50948TIP3 H162907 10.027 0.460 13.948 -0.8042 -0.2651 -0.4156 50948TIP3 H262908 10.070 0.550 13.834 -1.0194 -0.7148 -0.8561 50949TIP3 OH262909 6.478 11.265 10.161 0.9578 -0.0043 -0.0490 50949TIP3 H162910 6.481 11.230 10.072 1.2491 -2.0881 0.7220 50949TIP3 H262911 6.469 11.187 10.216 1.6485 1.1849 1.7968 50950TIP3 OH262912 0.792 10.389 10.883 -0.0805 -0.5006 0.6130 50950TIP3 H162913 0.726 10.332 10.922 1.7915 -1.7132 2.2130 50950TIP3 H262914 0.818 10.344 10.803 1.3934 -2.0153 1.8714 50951TIP3 OH262915 6.694 0.873 15.108 0.1854 -0.3637 -0.0814 50951TIP3 H162916 6.784 0.884 15.080 -0.6709 0.5628 -2.7950 50951TIP3 H262917 6.691 0.785 15.145 2.2581 -0.2568 0.4494 50952TIP3 OH262918 3.100 7.003 11.535 0.1615 -0.0146 0.2662 50952TIP3 H162919 3.062 6.921 11.566 0.3528 -0.3751 -0.4458 50952TIP3 H262920 3.066 7.014 11.446 1.1787 0.0018 -0.1361 50953TIP3 OH262921 2.774 8.476 10.053 0.2576 0.2433 0.0816 50953TIP3 H162922 2.841 8.521 10.003 -1.8626 2.6891 -0.7293 50953TIP3 H262923 2.736 8.412 9.992 1.5166 -0.8818 0.4320 50954TIP3 OH262924 4.987 10.180 8.737 -0.0671 0.5757 -0.4045 50954TIP3 H162925 4.980 10.140 8.651 -1.5252 -0.3071 0.0933 50954TIP3 H262926 5.065 10.235 8.732 1.5284 -1.6252 -1.4076 50955TIP3 OH262927 10.871 8.903 13.739 -0.1181 -0.0845 0.2374 50955TIP3 H162928 10.823 8.821 13.747 0.3879 -0.2943 1.3606 50955TIP3 H262929 10.804 8.970 13.733 -0.5770 -0.3810 1.6799 50956TIP3 OH262930 7.880 9.583 14.475 -0.0393 -0.2235 0.1647 50956TIP3 H162931 7.958 9.565 14.527 0.3948 -0.3494 -0.5092 50956TIP3 H262932 7.846 9.666 14.510 -0.6419 -1.0640 1.6548 50957TIP3 OH262933 1.595 5.028 11.301 0.2280 0.7786 0.2827 50957TIP3 H162934 1.543 4.948 11.295 -0.5538 1.1976 1.3164 50957TIP3 H262935 1.683 4.998 11.327 0.2780 0.1548 -0.5879 50958TIP3 OH262936 7.050 2.561 8.483 -0.3273 -0.4678 -0.9713 50958TIP3 H162937 6.975 2.595 8.531 -0.5805 0.4625 -1.9691 50958TIP3 H262938 7.013 2.532 8.399 0.1475 -1.7424 -0.7529 50959TIP3 OH262939 2.045 0.508 13.343 -0.4140 -0.3151 -0.5143 50959TIP3 H162940 2.109 0.548 13.402 -0.0809 1.1185 -1.7895 50959TIP3 H262941 2.088 0.428 13.313 0.8347 0.6490 -1.3872 50960TIP3 OH262942 0.784 4.503 9.030 0.2480 -0.0000 -0.2306 50960TIP3 H162943 0.757 4.423 8.986 -1.3191 0.4899 -0.2221 50960TIP3 H262944 0.837 4.474 9.104 -1.5299 -1.1338 0.6553 50961TIP3 OH262945 3.176 8.058 14.658 -0.2074 -0.9526 -0.4351 50961TIP3 H162946 3.185 8.122 14.588 -1.9622 -0.0430 0.0988 50961TIP3 H262947 3.240 8.084 14.724 0.3724 -0.8927 -1.0078 50962TIP3 OH262948 1.786 9.645 11.839 -0.0888 -0.2649 0.1082 50962TIP3 H162949 1.842 9.646 11.917 3.1450 0.2611 -2.0269 50962TIP3 H262950 1.766 9.737 11.822 -1.3678 -0.4239 0.6327 50963TIP3 OH262951 4.105 8.227 12.904 -0.1566 -0.1156 0.5634 50963TIP3 H162952 4.154 8.148 12.880 0.6661 0.5550 -0.0229 50963TIP3 H262953 4.021 8.218 12.858 0.0853 -0.4590 0.1834 50964TIP3 OH262954 9.315 1.289 14.595 0.5573 0.1315 -0.3764 50964TIP3 H162955 9.272 1.326 14.672 -1.1344 0.1693 -1.2897 50964TIP3 H262956 9.383 1.353 14.573 1.5566 -0.2274 1.4578 50965TIP3 OH262957 0.765 6.093 12.274 0.1969 -0.5563 -0.4609 50965TIP3 H162958 0.794 6.033 12.343 -0.3423 0.4459 0.6663 50965TIP3 H262959 0.669 6.095 12.282 0.0765 -0.8160 -1.5864 50966TIP3 OH262960 7.146 2.131 13.454 0.5617 -0.0901 -0.7191 50966TIP3 H162961 7.213 2.064 13.439 1.1118 0.1448 0.5278 50966TIP3 H262962 7.117 2.156 13.367 2.3144 -0.0040 -1.3178 50967TIP3 OH262963 10.746 2.722 12.191 0.3013 -0.0825 -0.1519 50967TIP3 H162964 10.746 2.814 12.167 2.0294 0.1459 0.5728 50967TIP3 H262965 10.838 2.696 12.189 -0.0189 -1.4612 0.8579 50968TIP3 OH262966 2.794 1.498 8.285 0.2558 -1.1359 -0.0827 50968TIP3 H162967 2.781 1.434 8.355 -0.0826 -2.7817 -1.5775 50968TIP3 H262968 2.882 1.532 8.300 -0.3790 -0.2749 2.0205 50969TIP3 OH262969 2.274 6.657 11.031 0.4032 0.0975 0.6395 50969TIP3 H162970 2.359 6.658 10.985 -0.6502 0.5471 -1.4443 50969TIP3 H262971 2.216 6.610 10.971 -0.6765 -0.8348 2.3606 50970TIP3 OH262972 10.653 9.060 13.710 -0.1616 0.0452 -0.0271 50970TIP3 H162973 10.568 9.077 13.750 0.4966 -0.3905 1.6307 50970TIP3 H262974 10.632 9.022 13.624 -1.6267 -0.0286 0.3401 50971TIP3 OH262975 0.900 9.704 13.800 0.5079 0.2426 0.8132 50971TIP3 H162976 0.933 9.789 13.828 1.2818 -0.2907 1.5755 50971TIP3 H262977 0.805 9.709 13.813 0.6757 0.5889 1.9613 50972TIP3 OH262978 7.225 11.420 13.808 0.0207 -0.0163 -0.4157 50972TIP3 H162979 7.214 11.515 13.811 1.9325 0.2576 -0.6547 50972TIP3 H262980 7.145 11.385 13.847 -0.5332 1.6934 0.0693 50973TIP3 OH262981 9.324 11.241 14.864 0.0215 0.7021 0.2836 50973TIP3 H162982 9.294 11.169 14.919 0.2655 0.3938 0.0115 50973TIP3 H262983 9.294 11.219 14.776 0.3382 0.7913 0.1505 50974TIP3 OH262984 2.656 9.461 10.310 0.4320 -0.0330 -0.1146 50974TIP3 H162985 2.706 9.501 10.239 -1.8225 2.3846 -0.5030 50974TIP3 H262986 2.709 9.476 10.388 2.5074 -1.8937 -1.0576 50975TIP3 OH262987 3.849 1.280 12.658 -0.2831 -0.2056 0.4574 50975TIP3 H162988 3.919 1.219 12.682 -1.3914 -0.9484 1.9948 50975TIP3 H262989 3.812 1.244 12.578 -1.2345 -1.8788 1.6045 50976TIP3 OH262990 0.513 5.531 13.004 -0.4165 0.5442 0.5051 50976TIP3 H162991 0.531 5.441 13.030 1.7543 0.3522 -1.3453 50976TIP3 H262992 0.517 5.530 12.908 -0.6760 2.5368 0.4238 50977TIP3 OH262993 1.266 3.823 14.930 0.4474 0.4661 0.2189 50977TIP3 H162994 1.223 3.776 15.002 -0.0550 1.1116 0.3524 50977TIP3 H262995 1.253 3.768 14.853 1.3189 -0.4215 0.6814 50978TIP3 OH262996 2.960 5.444 13.236 0.0256 -0.3128 -0.7091 50978TIP3 H162997 2.892 5.455 13.303 0.3728 0.0309 -0.4091 50978TIP3 H262998 3.035 5.410 13.285 0.3201 0.0558 -0.9086 50979TIP3 OH262999 3.387 8.146 11.447 -0.4915 0.8788 -0.0647 50979TIP3 H163000 3.293 8.150 11.463 -0.3741 -0.2430 1.0176 50979TIP3 H263001 3.425 8.197 11.519 -0.1462 -1.2411 1.3466 50980TIP3 OH263002 4.208 8.358 11.862 0.5555 -0.4808 0.5482 50980TIP3 H163003 4.240 8.334 11.775 1.6660 -2.3167 1.3926 50980TIP3 H263004 4.167 8.278 11.895 0.7001 -0.0015 1.9563 50981TIP3 OH263005 8.637 7.928 11.882 0.1840 -0.2707 -0.1256 50981TIP3 H163006 8.626 7.915 11.788 0.1344 -1.0902 -0.0160 50981TIP3 H263007 8.618 7.842 11.920 -1.0014 0.3593 0.7398 50982TIP3 OH263008 11.538 5.824 12.289 -0.1678 0.4214 0.0557 50982TIP3 H163009 11.484 5.892 12.329 -0.8201 -0.0408 -0.0146 50982TIP3 H263010 11.477 5.752 12.271 0.4971 -0.1757 0.1091 50983TIP3 OH263011 0.705 3.119 11.870 -0.4393 -0.3941 0.2729 50983TIP3 H163012 0.674 3.129 11.780 -0.7292 2.4519 0.5762 50983TIP3 H263013 0.774 3.052 11.865 0.8521 0.9755 -2.4394 50984TIP3 OH263014 2.140 7.264 13.305 0.4181 -0.1167 0.0116 50984TIP3 H163015 2.160 7.353 13.276 -2.9978 0.4125 -1.1565 50984TIP3 H263016 2.122 7.215 13.225 -0.3790 -1.1186 0.7630 50985TIP3 OH263017 1.876 1.869 8.748 0.6011 0.5949 -0.1915 50985TIP3 H163018 1.847 1.955 8.780 -0.4596 1.4880 -3.1776 50985TIP3 H263019 1.936 1.890 8.676 1.1612 -1.1943 -0.2837 50986TIP3 OH263020 0.575 9.133 11.423 -0.2068 0.0821 -0.3468 50986TIP3 H163021 0.523 9.213 11.428 -1.4126 -0.7310 1.3959 50986TIP3 H263022 0.612 9.123 11.511 0.4118 -0.9574 -0.7038 50987TIP3 OH263023 7.672 3.485 13.643 0.4666 0.2954 0.2083 50987TIP3 H163024 7.676 3.571 13.601 -1.1044 0.3108 0.0435 50987TIP3 H263025 7.684 3.504 13.736 2.2409 0.4412 -0.0113 50988TIP3 OH263026 6.685 10.896 12.589 -0.6749 -0.1203 -0.0782 50988TIP3 H163027 6.606 10.885 12.642 -0.7777 -0.4159 -0.2886 50988TIP3 H263028 6.654 10.934 12.507 -0.4436 0.8647 0.2821 50989TIP3 OH263029 10.781 4.329 8.467 -0.0155 -0.2373 -0.1130 50989TIP3 H163030 10.865 4.292 8.440 0.3948 -0.5513 1.4460 50989TIP3 H263031 10.720 4.302 8.399 0.9258 -1.0229 -0.6799 50990TIP3 OH263032 5.872 8.897 12.118 0.3775 -0.3506 -0.9273 50990TIP3 H163033 5.860 8.983 12.157 1.3493 0.0254 -1.4329 50990TIP3 H263034 5.966 8.880 12.124 0.0314 -2.0220 0.4920 50991TIP3 OH263035 3.114 10.866 12.573 -0.0227 -0.2379 0.6302 50991TIP3 H163036 3.135 10.855 12.666 -0.1217 1.0942 0.8258 50991TIP3 H263037 3.065 10.948 12.569 0.6932 0.1549 -0.7141 50992TIP3 OH263038 9.618 7.437 13.373 -0.4094 0.0276 -0.2961 50992TIP3 H163039 9.559 7.372 13.335 1.2825 -2.2730 0.7620 50992TIP3 H263040 9.705 7.409 13.345 0.4467 1.3794 0.8738 50993TIP3 OH263041 0.444 9.339 7.333 -0.3414 -0.1077 -0.5942 50993TIP3 H163042 0.473 9.252 7.363 -0.8026 -0.2510 -0.5548 50993TIP3 H263043 0.524 9.380 7.300 0.5134 0.6268 2.1305 50994TIP3 OH263044 3.413 5.137 14.442 0.0169 -0.5770 0.0444 50994TIP3 H163045 3.380 5.219 14.405 -1.0990 -0.8423 0.4101 50994TIP3 H263046 3.469 5.164 14.515 1.9447 -0.0635 -1.5329 50995TIP3 OH263047 6.895 8.954 8.625 -0.0587 0.6346 0.1793 50995TIP3 H163048 6.974 8.925 8.671 0.7320 1.4887 -0.6034 50995TIP3 H263049 6.867 9.032 8.673 -0.6683 0.1239 0.6832 50996TIP3 OH263050 9.319 6.656 8.913 0.3647 0.6355 0.0328 50996TIP3 H163051 9.289 6.614 8.993 -0.4662 0.5823 -0.2862 50996TIP3 H263052 9.381 6.722 8.941 -0.7218 1.3481 0.8228 50997TIP3 OH263053 5.981 5.849 11.752 -0.4740 0.1379 0.1172 50997TIP3 H163054 5.915 5.800 11.801 -0.0947 -0.8093 -0.2849 50997TIP3 H263055 6.047 5.783 11.730 -0.9828 0.3461 -2.3044 50998TIP3 OH263056 6.102 7.945 11.593 0.4408 0.2699 0.2801 50998TIP3 H163057 6.027 7.885 11.591 0.1733 0.5128 -3.0100 50998TIP3 H263058 6.091 7.994 11.674 -1.7811 -1.1502 0.9295 50999TIP3 OH263059 5.423 7.891 12.474 0.0545 0.4775 -0.1106 50999TIP3 H163060 5.435 7.934 12.559 0.6678 -0.9324 0.5509 50999TIP3 H263061 5.500 7.917 12.423 0.7924 -0.4055 0.5389 51000TIP3 OH263062 5.053 7.142 9.173 0.5259 0.6454 0.4192 51000TIP3 H163063 5.079 7.059 9.214 -1.8087 -0.1836 0.3838 51000TIP3 H263064 5.123 7.203 9.197 2.0983 -1.1916 0.8392 51001TIP3 OH263065 10.703 0.970 11.512 -0.1696 -0.0629 0.1670 51001TIP3 H163066 10.666 0.924 11.436 1.0787 -0.8349 -0.0009 51001TIP3 H263067 10.763 1.035 11.474 0.7434 -0.7036 0.4871 51002TIP3 OH263068 1.897 10.942 12.616 -0.4013 0.0776 0.1724 51002TIP3 H163069 1.988 10.911 12.616 -0.2089 0.6156 1.1143 51002TIP3 H263070 1.901 11.030 12.579 -0.8893 -0.7580 -2.0663 51003TIP3 OH263071 9.069 0.158 14.621 0.4796 0.3453 -0.0274 51003TIP3 H163072 9.071 0.230 14.558 -1.2546 -0.9340 -1.7042 51003TIP3 H263073 9.014 0.189 14.692 1.7747 1.5250 0.4827 51004TIP3 OH263074 9.400 6.035 9.660 -0.0591 0.3070 -0.7394 51004TIP3 H163075 9.475 6.014 9.604 -0.0799 -2.6730 0.1790 51004TIP3 H263076 9.428 6.111 9.711 2.9949 -1.5414 0.6092 51005TIP3 OH263077 7.889 2.539 13.779 0.3697 -0.3096 -0.4446 51005TIP3 H163078 7.882 2.631 13.755 0.4692 -0.1151 0.2657 51005TIP3 H263079 7.805 2.518 13.821 0.3594 -0.5378 -0.5725 51006TIP3 OH263080 4.162 4.140 8.427 0.3698 0.0124 0.0418 51006TIP3 H163081 4.110 4.203 8.377 1.5985 0.3281 -0.8846 51006TIP3 H263082 4.157 4.172 8.517 0.0205 0.7674 -0.2323 51007TIP3 OH263083 6.983 6.621 13.167 0.1479 0.8215 0.4309 51007TIP3 H163084 6.944 6.638 13.081 -2.6253 -0.0102 1.4198 51007TIP3 H263085 6.957 6.696 13.220 0.4197 0.5287 0.9830 51008TIP3 OH263086 1.406 2.379 9.833 -0.3759 -0.7473 0.1904 51008TIP3 H163087 1.499 2.378 9.810 -0.5308 0.4572 -0.5622 51008TIP3 H263088 1.363 2.330 9.764 -0.5547 0.7702 -0.8234 51009TIP3 OH263089 2.379 2.146 13.833 -0.3364 -0.0754 -0.0914 51009TIP3 H163090 2.457 2.183 13.791 -0.8024 -0.0682 -0.9704 51009TIP3 H263091 2.306 2.178 13.781 -0.9994 0.5187 1.1685 51010TIP3 OH263092 3.603 2.577 12.726 -0.5527 0.0207 0.2937 51010TIP3 H163093 3.556 2.552 12.805 -1.1799 0.6934 0.1428 51010TIP3 H263094 3.542 2.632 12.677 0.3990 0.9632 0.1158 51011TIP3 OH263095 0.142 5.069 9.406 -0.2842 -0.3801 0.1695 51011TIP3 H163096 0.204 5.143 9.406 -0.6281 -0.0829 -0.4810 51011TIP3 H263097 0.166 5.018 9.484 0.1707 0.2375 0.4468 51012TIP3 OH263098 0.864 5.131 9.695 -0.0780 0.1092 0.3187 51012TIP3 H163099 0.783 5.175 9.671 -1.0102 -1.5529 0.3170 51012TIP3 H263100 0.917 5.132 9.615 -0.1793 0.9562 0.2487 51013TIP3 OH263101 5.820 1.539 7.443 -0.2580 -0.0935 0.5830 51013TIP3 H163102 5.776 1.568 7.364 -0.6303 -0.0707 0.7987 51013TIP3 H263103 5.864 1.618 7.477 0.8011 -0.3315 -0.1772 51014TIP3 OH263104 10.121 0.345 11.224 0.3195 -0.6139 0.1135 51014TIP3 H163105 10.058 0.402 11.268 2.1036 1.6965 -0.1180 51014TIP3 H263106 10.177 0.313 11.295 1.0883 0.3277 -0.0456 51015TIP3 OH263107 11.549 6.630 12.079 -0.6763 0.4076 0.3556 51015TIP3 H163108 11.547 6.570 12.154 -1.0133 1.1177 0.9207 51015TIP3 H263109 11.558 6.572 12.003 -0.1282 -0.3126 0.9485 51016TIP3 OH263110 4.514 5.469 9.749 0.4646 0.2178 0.3692 51016TIP3 H163111 4.465 5.468 9.667 -0.1301 -0.3091 0.7193 51016TIP3 H263112 4.560 5.553 9.749 1.5772 -0.3393 -1.1338 51017TIP3 OH263113 5.303 4.046 15.334 0.1693 -0.2358 -0.5749 51017TIP3 H163114 5.219 4.086 15.312 -0.0323 -1.5223 -2.2920 51017TIP3 H263115 5.336 4.099 15.407 -2.3953 -0.0726 0.5804 51018TIP3 OH263116 7.802 8.746 10.785 0.9960 0.6956 -0.7529 51018TIP3 H163117 7.737 8.815 10.775 -2.6009 -1.9229 2.0271 51018TIP3 H263118 7.788 8.689 10.709 -0.7249 -0.3019 0.2535 51019TIP3 OH263119 2.971 6.017 10.558 0.6119 0.3058 0.1340 51019TIP3 H163120 2.926 6.078 10.499 -0.9542 0.2778 1.2383 51019TIP3 H263121 3.011 5.953 10.500 -1.7811 -0.3441 -0.9097 51020TIP3 OH263122 1.767 10.479 12.490 -0.2561 0.1977 0.3146 51020TIP3 H163123 1.718 10.468 12.409 0.2332 0.5003 -0.0226 51020TIP3 H263124 1.700 10.498 12.556 -0.5834 0.6974 -0.1596 51021TIP3 OH263125 7.813 10.886 13.695 -0.3249 0.0364 -0.6633 51021TIP3 H163126 7.827 10.979 13.713 -0.4446 -0.1033 0.1501 51021TIP3 H263127 7.856 10.872 13.610 -0.1463 0.7894 -0.7047 51022TIP3 OH263128 0.855 0.479 13.371 0.2927 -0.2545 -0.1847 51022TIP3 H163129 0.787 0.418 13.402 0.8229 0.0690 1.7863 51022TIP3 H263130 0.807 0.541 13.317 -0.8301 -0.6158 0.3360 51023TIP3 OH263131 6.275 10.105 14.143 -0.7117 -0.3580 -0.8801 51023TIP3 H163132 6.237 10.021 14.169 1.3617 -1.5802 -1.5610 51023TIP3 H263133 6.356 10.081 14.098 -0.3258 2.0105 -1.5469 51024TIP3 OH263134 7.277 5.561 13.449 -0.5941 0.2839 -0.6430 51024TIP3 H163135 7.220 5.578 13.523 0.4429 -0.9513 0.4785 51024TIP3 H263136 7.257 5.471 13.422 0.3135 0.0725 -0.6637 51025TIP3 OH263137 0.197 4.028 14.030 0.0487 -0.2005 0.3723 51025TIP3 H163138 0.155 3.943 14.016 -0.2311 -0.1064 0.6205 51025TIP3 H263139 0.255 4.039 13.955 0.6103 -0.9292 0.6891 51026TIP3 OH263140 2.245 2.646 12.637 0.4573 0.5331 0.6195 51026TIP3 H163141 2.181 2.715 12.624 -0.0506 0.2826 1.6597 51026TIP3 H263142 2.304 2.680 12.704 0.4117 0.1117 0.8807 51027TIP3 OH263143 10.994 5.077 11.555 0.5977 -0.0429 -0.1066 51027TIP3 H163144 11.047 5.155 11.538 -1.2461 0.8470 -2.1898 51027TIP3 H263145 10.974 5.042 11.469 0.2714 -2.0980 0.7407 51028TIP3 OH263146 0.036 5.930 9.799 -0.4667 0.0577 0.6578 51028TIP3 H163147 -0.028 5.872 9.840 -0.2032 -0.1310 0.8063 51028TIP3 H263148 0.059 5.993 9.867 0.8773 -0.9850 1.2179 51029TIP3 OH263149 8.044 4.270 8.763 0.8332 -0.5758 0.1942 51029TIP3 H163150 8.123 4.291 8.812 0.7711 -1.2193 0.5800 51029TIP3 H263151 8.068 4.288 8.672 0.3911 2.3628 0.5455 51030TIP3 OH263152 3.754 2.104 9.989 0.2631 -0.0166 0.5209 51030TIP3 H163153 3.664 2.123 9.964 0.5489 -0.2596 -0.7738 51030TIP3 H263154 3.806 2.124 9.911 1.2996 -0.1721 1.1422 51031TIP3 OH263155 7.784 3.640 10.057 -0.9730 0.3163 -0.0758 51031TIP3 H163156 7.834 3.564 10.084 0.0316 0.6457 -0.9325 51031TIP3 H263157 7.731 3.610 9.983 0.4104 0.7390 -1.2767 51032TIP3 OH263158 4.602 11.415 12.780 -0.3247 -0.1287 0.3980 51032TIP3 H163159 4.574 11.344 12.838 0.6919 0.0438 1.1302 51032TIP3 H263160 4.684 11.447 12.818 -1.6437 2.6805 1.1434 51033TIP3 OH263161 0.064 8.557 11.532 -0.4409 -0.0353 1.0692 51033TIP3 H163162 0.105 8.612 11.598 -1.4129 1.3309 0.5727 51033TIP3 H263163 -0.026 8.544 11.563 -0.0408 -2.0522 1.5745 51034TIP3 OH263164 0.442 1.764 13.316 -0.1121 -0.4634 -0.1209 51034TIP3 H163165 0.412 1.751 13.226 -1.4842 0.0667 0.2361 51034TIP3 H263166 0.537 1.772 13.309 -0.2056 -0.3747 -1.5280 51035TIP3 OH263167 8.150 0.074 14.995 -1.1205 -0.4272 0.1835 51035TIP3 H163168 8.197 0.130 14.933 0.5924 -0.8913 0.9884 51035TIP3 H263169 8.059 0.104 14.990 -0.6327 1.0242 -0.9085 51036TIP3 OH263170 5.566 4.957 14.329 -0.3302 -0.0306 0.0724 51036TIP3 H163171 5.535 5.036 14.285 1.9196 1.0363 0.2513 51036TIP3 H263172 5.559 4.888 14.263 -0.6852 0.7024 -0.6682 51037TIP3 OH263173 3.032 5.320 9.384 -0.0147 0.6213 0.2017 51037TIP3 H163174 3.024 5.286 9.473 0.0042 3.1404 1.2740 51037TIP3 H263175 2.952 5.292 9.340 0.1089 -0.9100 0.9118 51038TIP3 OH263176 8.872 1.697 11.917 0.4335 0.1094 0.2614 51038TIP3 H163177 8.824 1.780 11.919 1.0737 0.4892 0.2259 51038TIP3 H263178 8.876 1.673 11.825 -0.6419 -0.5033 0.3536 51039TIP3 OH263179 8.575 6.310 7.865 0.0271 -0.7323 0.2825 51039TIP3 H163180 8.648 6.335 7.922 1.8753 -0.2595 -2.1292 51039TIP3 H263181 8.497 6.342 7.911 1.5189 0.9244 1.8278 51040TIP3 OH263182 2.968 8.816 8.593 0.2299 0.6902 0.3305 51040TIP3 H163183 3.052 8.817 8.547 -0.2434 1.4691 -0.5629 51040TIP3 H263184 2.979 8.750 8.661 0.8254 -0.8647 -1.1801 51041TIP3 OH263185 3.411 11.208 13.354 0.0620 0.0805 0.4347 51041TIP3 H163186 3.381 11.295 13.380 2.0871 1.0994 -0.3999 51041TIP3 H263187 3.486 11.225 13.297 -0.8476 -2.1666 -1.5915 51042TIP3 OH263188 2.115 11.613 10.903 -0.0238 -0.2063 0.2983 51042TIP3 H163189 2.197 11.577 10.937 0.0001 -0.6055 -0.1808 51042TIP3 H263190 2.079 11.544 10.848 -0.6396 0.0019 0.4326 51043TIP3 OH263191 4.291 6.793 11.732 -0.3415 0.4332 -0.1132 51043TIP3 H163192 4.383 6.776 11.754 -0.4922 -0.6564 -0.2771 51043TIP3 H263193 4.244 6.715 11.762 -0.9955 0.3008 -1.4187 51044TIP3 OH263194 6.988 0.242 15.116 0.4384 -0.0470 -0.4094 51044TIP3 H163195 6.909 0.292 15.095 -0.3965 -1.1263 0.0812 51044TIP3 H263196 7.043 0.303 15.164 -1.6319 -0.2298 2.4465 51045TIP3 OH263197 11.380 3.244 8.747 0.4355 -0.0306 0.0642 51045TIP3 H163198 11.368 3.334 8.779 1.3134 -0.0443 0.4751 51045TIP3 H263199 11.295 3.220 8.710 0.6982 1.6154 -1.7438 51046TIP3 OH263200 5.724 10.948 12.091 -0.5915 -0.4630 0.0388 51046TIP3 H163201 5.667 10.882 12.052 -0.4662 -0.8481 0.5008 51046TIP3 H263202 5.788 10.968 12.023 -1.4801 0.2329 -0.6151 51047TIP3 OH263203 3.783 4.291 13.914 -0.3981 0.4380 -0.0029 51047TIP3 H163204 3.736 4.210 13.891 -0.7766 0.8196 -0.5956 51047TIP3 H263205 3.787 4.290 14.009 -0.7313 -0.0967 0.0119 51048TIP3 OH263206 6.186 3.390 14.568 0.2271 -0.1438 -0.4324 51048TIP3 H163207 6.214 3.416 14.656 -1.4115 1.6375 -0.3768 51048TIP3 H263208 6.091 3.379 14.575 0.0747 -0.0003 -1.9742 51049TIP3 OH263209 4.751 2.351 10.413 -0.6334 -0.2920 0.1444 51049TIP3 H163210 4.827 2.303 10.447 0.3607 1.0415 -0.1005 51049TIP3 H263211 4.771 2.443 10.433 -1.8751 0.1395 -0.5348 51050TIP3 OH263212 6.218 5.859 8.652 -0.3272 -0.5351 -0.0535 51050TIP3 H163213 6.258 5.941 8.623 -1.5229 0.9685 2.1643 51050TIP3 H263214 6.128 5.863 8.619 -0.1842 -1.3501 -0.5743 51051TIP3 OH263215 4.270 1.617 11.711 0.1548 0.6360 -0.2147 51051TIP3 H163216 4.284 1.680 11.640 -0.0986 -0.3001 -1.1388 51051TIP3 H263217 4.236 1.539 11.666 -0.9827 0.3588 1.0633 51052TIP3 OH263218 8.692 1.916 9.817 -0.1495 -0.0648 -0.8932 51052TIP3 H163219 8.612 1.902 9.868 -0.4719 0.4408 -1.2485 51052TIP3 H263220 8.761 1.922 9.883 -0.5184 0.3006 -0.5290 51053TIP3 OH263221 1.109 6.011 11.603 0.2294 0.0828 0.1257 51053TIP3 H163222 1.024 5.985 11.568 0.9932 -0.6284 -1.2316 51053TIP3 H263223 1.172 5.952 11.563 1.2297 -0.5244 2.3944 51054TIP3 OH263224 5.229 6.714 11.247 -0.2424 0.1378 -0.0829 51054TIP3 H163225 5.318 6.690 11.219 0.1533 2.3039 -0.9117 51054TIP3 H263226 5.214 6.663 11.326 2.2435 0.5614 0.7687 51055TIP3 OH263227 5.911 9.174 14.398 0.3295 0.4235 0.2694 51055TIP3 H163228 5.865 9.255 14.420 0.3350 -0.0036 2.0654 51055TIP3 H263229 5.841 9.111 14.379 0.2477 0.4114 0.5974 51056TIP3 OH263230 9.228 9.769 10.249 -0.0762 0.2016 -0.1129 51056TIP3 H163231 9.262 9.848 10.291 -2.0627 0.5533 0.9634 51056TIP3 H263232 9.152 9.799 10.200 0.5530 -0.6928 -1.7212 51057TIP3 OH263233 4.394 9.000 14.728 -0.1882 -0.2829 -0.4222 51057TIP3 H163234 4.378 8.953 14.646 0.6841 0.1725 -0.8609 51057TIP3 H263235 4.488 9.015 14.729 -0.4332 1.4394 -0.2867 51058TIP3 OH263236 0.331 7.113 12.238 -0.4373 -0.4596 -0.0604 51058TIP3 H163237 0.323 7.017 12.241 -0.5665 -0.4639 2.7408 51058TIP3 H263238 0.360 7.137 12.327 1.8420 1.9515 -1.3162 51059TIP3 OH263239 3.203 3.930 14.180 0.4767 -0.1007 0.4726 51059TIP3 H163240 3.218 3.835 14.180 0.6714 -0.0825 -0.7807 51059TIP3 H263241 3.123 3.942 14.128 0.0809 0.3779 1.1750 51060TIP3 OH263242 11.244 3.430 13.781 -0.2784 -0.5899 -0.2069 51060TIP3 H163243 11.175 3.487 13.813 0.7111 0.5883 -0.0804 51060TIP3 H263244 11.200 3.365 13.726 -1.3326 0.8745 -1.1466 51061TIP3 OH263245 1.959 10.479 8.104 0.1993 0.0240 0.0479 51061TIP3 H163246 1.995 10.559 8.067 -0.3584 0.3643 0.2336 51061TIP3 H263247 1.986 10.481 8.196 1.3443 -0.6810 -0.2501 51062TIP3 OH263248 8.239 1.912 12.561 0.1137 0.1392 -0.0628 51062TIP3 H163249 8.310 1.952 12.611 -0.0718 1.0459 -0.5041 51062TIP3 H263250 8.159 1.946 12.601 -0.0949 -0.9998 0.5295 51063TIP3 OH263251 0.618 1.667 8.335 -0.3415 0.9396 0.0745 51063TIP3 H163252 0.707 1.656 8.303 -0.8189 0.4993 -1.1940 51063TIP3 H263253 0.622 1.640 8.427 0.5751 -0.3703 -0.3118 51064TIP3 OH263254 2.257 8.821 10.606 0.3568 -0.1889 0.0157 51064TIP3 H163255 2.204 8.787 10.679 -0.1326 -0.7233 -0.5793 51064TIP3 H263256 2.295 8.743 10.566 1.7998 0.1901 0.5547 51065TIP3 OH263257 6.083 9.915 9.868 0.5556 -0.4181 -0.4099 51065TIP3 H163258 6.095 10.009 9.881 -1.1546 -0.1207 -0.6797 51065TIP3 H263259 6.004 9.909 9.815 -1.3723 -2.0549 2.3715 51066TIP3 OH263260 0.065 4.289 8.561 -0.6415 -0.3369 0.3019 51066TIP3 H163261 0.142 4.342 8.545 -0.1685 -0.8010 0.9918 51066TIP3 H263262 0.094 4.199 8.547 -1.4951 -0.4283 -1.1105 51067TIP3 OH263263 10.462 4.342 10.689 -0.6503 -0.1621 0.7064 51067TIP3 H163264 10.459 4.437 10.691 -1.0592 -0.1750 0.7056 51067TIP3 H263265 10.482 4.317 10.780 2.5830 0.0209 0.1542 51068TIP3 OH263266 10.673 0.732 14.102 0.9185 0.3025 0.4467 51068TIP3 H163267 10.617 0.773 14.036 1.2971 1.5464 0.8741 51068TIP3 H263268 10.685 0.642 14.071 -3.6132 -1.0188 1.7163 51069TIP3 OH263269 5.248 7.019 12.082 -0.1452 0.3232 0.3649 51069TIP3 H163270 5.248 6.985 12.171 -0.3940 -0.1228 0.1970 51069TIP3 H263271 5.163 7.061 12.072 -0.0510 0.5229 0.3925 51070TIP3 OH263272 8.752 10.803 9.544 -0.0018 0.1006 -0.4725 51070TIP3 H163273 8.824 10.845 9.496 3.0335 -2.0508 1.7523 51070TIP3 H263274 8.710 10.874 9.593 1.0650 1.3602 -1.3292 51071TIP3 OH263275 0.713 9.908 10.296 -0.2621 0.4336 -0.1892 51071TIP3 H163276 0.798 9.864 10.295 -0.6851 -0.6138 2.3255 51071TIP3 H263277 0.679 9.898 10.207 1.2005 -1.2307 -0.6168 51072TIP3 OH263278 11.444 4.120 13.864 -0.0100 -0.2141 -0.0599 51072TIP3 H163279 11.535 4.111 13.835 -0.1298 -0.3396 -0.3970 51072TIP3 H263280 11.437 4.062 13.939 -0.5621 -2.4340 -1.7273 51073TIP3 OH263281 3.125 6.948 12.713 0.1834 0.1731 0.1229 51073TIP3 H163282 3.201 7.004 12.694 2.6473 -2.7638 0.5769 51073TIP3 H263283 3.124 6.940 12.808 -0.9748 0.4853 0.1482 51074TIP3 OH263284 2.777 4.787 8.733 0.3829 -0.1350 0.3810 51074TIP3 H163285 2.805 4.697 8.716 1.6964 0.1377 0.9164 51074TIP3 H263286 2.742 4.784 8.822 0.7924 -0.0571 0.5497 51075TIP3 OH263287 6.760 1.534 13.872 -0.0248 0.9229 -0.2711 51075TIP3 H163288 6.695 1.604 13.873 -0.5546 0.4921 -1.6165 51075TIP3 H263289 6.711 1.457 13.840 0.7997 0.2143 0.1349 51076TIP3 OH263290 6.233 2.570 13.292 -0.2751 -0.3812 0.1411 51076TIP3 H163291 6.176 2.627 13.240 -0.8106 -1.9071 -1.0058 51076TIP3 H263292 6.233 2.487 13.245 0.0698 -1.5088 2.0322 51077TIP3 OH263293 0.370 5.070 15.077 0.4371 0.1298 0.0694 51077TIP3 H163294 0.321 4.990 15.095 0.5188 -0.0928 -0.7004 51077TIP3 H263295 0.457 5.040 15.051 1.1061 0.5262 1.6898 51078TIP3 OH263296 10.189 8.212 8.155 0.2284 -0.0611 0.2149 51078TIP3 H163297 10.265 8.237 8.207 -0.9669 2.5110 0.8996 51078TIP3 H263298 10.207 8.247 8.067 0.4609 -0.7564 -0.0181 51079TIP3 OH263299 11.130 3.809 11.684 -0.1412 0.0607 0.1664 51079TIP3 H163300 11.037 3.816 11.707 -0.2487 0.3656 -0.3410 51079TIP3 H263301 11.162 3.899 11.689 0.4246 -0.1851 1.5054 51080TIP3 OH263302 6.470 7.328 12.471 0.0275 0.7625 0.5224 51080TIP3 H163303 6.509 7.323 12.558 -1.2278 2.0607 1.2104 51080TIP3 H263304 6.541 7.358 12.414 1.5632 -2.4275 0.5289 51081TIP3 OH263305 4.502 2.331 10.862 0.3573 1.3374 -0.1364 51081TIP3 H163306 4.555 2.305 10.787 0.3776 1.5745 -0.2043 51081TIP3 H263307 4.412 2.325 10.830 0.2958 0.1942 0.2070 51082TIP3 OH263308 3.932 5.592 8.809 -0.3677 -0.3021 -0.0802 51082TIP3 H163309 3.836 5.590 8.811 -0.3936 -0.3117 2.5285 51082TIP3 H263310 3.954 5.629 8.724 -2.7096 0.5096 -0.3950 51083TIP3 OH263311 6.350 0.812 14.274 0.1020 0.2421 0.1735 51083TIP3 H163312 6.298 0.888 14.299 1.4843 1.1368 0.4549 51083TIP3 H263313 6.411 0.846 14.208 0.0072 -0.8880 -0.5279 51084TIP3 OH263314 5.156 4.746 14.613 0.0270 -0.1949 -0.0920 51084TIP3 H163315 5.148 4.794 14.696 -0.6971 0.9295 -0.7713 51084TIP3 H263316 5.131 4.811 14.547 -1.1567 -1.5764 -1.0493 51085TIP3 OH263317 8.281 11.289 7.530 0.0863 -0.3615 0.0345 51085TIP3 H163318 8.214 11.349 7.562 0.4479 -0.9811 2.1551 51085TIP3 H263319 8.356 11.305 7.588 1.3739 -0.5248 -1.5080 51086TIP3 OH263320 7.550 5.578 13.943 -0.4329 -0.4346 -0.0823 51086TIP3 H163321 7.455 5.571 13.954 -0.7338 1.9409 -0.5955 51086TIP3 H263322 7.585 5.572 14.032 -1.2024 0.0984 0.2655 51087TIP3 OH263323 1.480 1.006 11.627 -0.6488 -0.0218 -0.4670 51087TIP3 H163324 1.425 1.027 11.702 1.2157 1.5251 0.5548 51087TIP3 H263325 1.547 1.075 11.626 0.4839 -1.0590 -2.4370 51088TIP3 OH263326 5.991 3.212 10.339 0.2980 -0.4022 -0.0721 51088TIP3 H163327 5.915 3.255 10.376 0.8593 0.6677 -0.1430 51088TIP3 H263328 6.063 3.235 10.397 0.9021 0.0569 -0.9770 51089TIP3 OH263329 9.027 2.904 13.169 0.1910 -0.3000 0.4393 51089TIP3 H163330 9.016 2.939 13.081 0.7024 -1.4941 -0.1222 51089TIP3 H263331 9.002 2.812 13.162 -1.9700 0.0930 2.0741 51090TIP3 OH263332 7.300 11.569 15.463 0.4465 -0.2755 -0.3423 51090TIP3 H163333 7.365 11.523 15.514 1.8272 3.2874 1.4430 51090TIP3 H263334 7.348 11.640 15.420 -1.5571 -0.1277 -2.5951 51091TIP3 OH263335 8.444 10.413 13.177 0.0576 -0.4398 -0.2631 51091TIP3 H163336 8.537 10.410 13.200 0.0605 -1.1957 -0.3688 51091TIP3 H263337 8.426 10.328 13.138 -1.1121 -0.9701 1.3559 51092TIP3 OH263338 8.926 6.647 11.343 0.1759 -0.0013 0.1724 51092TIP3 H163339 8.934 6.739 11.317 -0.0489 0.1743 0.6974 51092TIP3 H263340 8.831 6.633 11.348 0.2130 -0.1666 0.4054 51093TIP3 OH263341 8.267 7.876 8.649 -0.3537 0.0140 0.7136 51093TIP3 H163342 8.300 7.966 8.648 -0.8367 0.1933 -0.3141 51093TIP3 H263343 8.341 7.824 8.679 0.5983 0.5215 -0.6341 51094TIP3 OH263344 8.049 5.903 14.183 -0.4970 -0.3892 -0.3501 51094TIP3 H163345 8.098 5.825 14.158 -1.4734 -1.0922 -0.1184 51094TIP3 H263346 8.093 5.975 14.138 0.6209 -1.0279 -0.2913 51095TIP3 OH263347 5.487 4.434 8.237 1.2675 0.2166 0.2091 51095TIP3 H163348 5.491 4.338 8.233 1.9752 0.2282 0.5414 51095TIP3 H263349 5.525 4.463 8.154 -0.1421 0.2053 -0.4737 51096TIP3 OH263350 4.658 3.791 8.252 0.2580 0.3552 -0.0389 51096TIP3 H163351 4.690 3.766 8.166 -0.5863 -1.9503 0.2464 51096TIP3 H263352 4.732 3.775 8.311 0.7924 1.8065 -0.2841 51097TIP3 OH263353 1.994 11.144 11.537 0.1396 -0.3171 -0.1883 51097TIP3 H163354 2.052 11.149 11.461 1.2967 0.7509 0.7231 51097TIP3 H263355 1.929 11.078 11.513 1.4555 -1.2277 -1.4228 51098TIP3 OH263356 4.645 6.733 14.716 -0.0762 0.1927 -1.1482 51098TIP3 H163357 4.560 6.735 14.759 1.0937 -2.4056 1.6854 51098TIP3 H263358 4.624 6.730 14.623 -3.0597 0.0626 -0.5807 51099TIP3 OH263359 7.805 10.517 7.670 0.1932 -0.3838 -0.3790 51099TIP3 H163360 7.737 10.574 7.707 -0.3804 -0.8807 -0.6536 51099TIP3 H263361 7.765 10.482 7.590 0.0331 -2.2242 0.4703 51100TIP3 OH263362 0.144 3.979 8.896 0.0351 -0.4607 0.3025 51100TIP3 H163363 0.216 4.012 8.950 -0.5475 2.5218 -0.5832 51100TIP3 H263364 0.184 3.957 8.812 0.2104 -0.8089 0.4735 51101TIP3 OH263365 10.156 4.865 14.551 -0.5976 -0.0039 0.6089 51101TIP3 H163366 10.130 4.781 14.591 0.2957 -1.1317 -1.0337 51101TIP3 H263367 10.234 4.844 14.501 -0.5569 1.7668 -0.1302 51102TIP3 OH263368 5.536 7.191 8.733 -0.5761 0.4387 -0.7804 51102TIP3 H163369 5.441 7.206 8.732 -0.5042 0.9000 -0.6448 51102TIP3 H263370 5.568 7.247 8.803 -0.1705 0.4518 -0.9771 51103TIP3 OH263371 10.329 6.157 11.114 0.8634 0.1003 0.3129 51103TIP3 H163372 10.353 6.184 11.026 2.2195 -0.0816 0.6116 51103TIP3 H263373 10.293 6.235 11.155 -0.3483 0.0394 -0.5729 51104TIP3 OH263374 3.528 1.529 8.427 0.5066 -0.3776 0.3777 51104TIP3 H163375 3.474 1.487 8.494 -0.2461 0.5595 0.3862 51104TIP3 H263376 3.531 1.622 8.452 -0.0693 0.0652 -1.0290 51105TIP3 OH263377 4.327 9.044 13.995 -0.0014 -0.4359 0.6915 51105TIP3 H163378 4.291 9.129 14.021 -1.3419 -1.0025 0.7655 51105TIP3 H263379 4.257 9.003 13.945 1.4991 -0.5513 -1.4064 51106TIP3 OH263380 9.244 11.308 9.103 -0.3404 0.3761 -0.1600 51106TIP3 H163381 9.321 11.337 9.153 -0.2410 0.9229 -0.6244 51106TIP3 H263382 9.204 11.240 9.158 1.6831 -1.5250 -0.8536 51107TIP3 OH263383 4.685 8.037 9.716 0.4051 -0.2338 0.0763 51107TIP3 H163384 4.729 7.955 9.739 0.6274 -0.6608 -1.7566 51107TIP3 H263385 4.749 8.085 9.664 -0.6258 -0.0606 -1.0842 51108TIP3 OH263386 8.247 10.873 14.428 -0.1695 -0.6491 0.5993 51108TIP3 H163387 8.151 10.873 14.423 -0.1239 -1.8512 -1.9992 51108TIP3 H263388 8.270 10.780 14.422 1.1657 -0.5757 3.3035 51109TIP3 OH263389 0.746 1.726 9.984 -0.4863 -0.5297 0.1115 51109TIP3 H163390 0.738 1.808 10.034 0.4041 -0.0869 -0.4432 51109TIP3 H263391 0.686 1.736 9.911 -0.6262 -0.5134 0.2292 51110TIP3 OH263392 8.628 4.262 11.841 0.2330 0.5254 0.6322 51110TIP3 H163393 8.537 4.267 11.812 -0.2357 0.7145 2.0641 51110TIP3 H263394 8.624 4.271 11.936 1.5824 -1.2280 0.9258 51111TIP3 OH263395 7.983 8.697 8.964 0.2290 0.2762 0.2398 51111TIP3 H163396 8.013 8.606 8.961 1.3943 0.6783 -0.5170 51111TIP3 H263397 7.891 8.692 8.936 0.5969 -0.5330 -0.8918 51112TIP3 OH263398 5.403 1.202 12.850 0.2883 -0.1904 -0.2633 51112TIP3 H163399 5.352 1.121 12.842 1.3704 -0.9649 0.4619 51112TIP3 H263400 5.484 1.176 12.893 1.4919 0.9252 -1.7070 51113TIP3 OH263401 3.286 6.189 9.240 0.5570 0.2578 -0.1740 51113TIP3 H163402 3.280 6.285 9.237 -0.1970 0.2015 -1.2437 51113TIP3 H263403 3.245 6.165 9.323 -1.8788 0.7266 -1.1545 51114TIP3 OH263404 8.025 6.161 12.451 -0.4221 0.3995 0.0287 51114TIP3 H163405 8.087 6.234 12.455 3.3724 -2.5548 1.5696 51114TIP3 H263406 8.001 6.144 12.542 1.8883 -2.4774 0.2392 51115TIP3 OH263407 0.822 3.852 11.184 -0.5766 0.2531 0.1845 51115TIP3 H163408 0.778 3.916 11.239 -0.1074 -0.5329 1.5266 51115TIP3 H263409 0.816 3.770 11.233 0.3100 -0.3664 -0.7009 51116TIP3 OH263410 3.586 2.245 8.394 -0.0184 -0.0762 0.0603 51116TIP3 H163411 3.508 2.224 8.343 -0.8664 -0.2303 1.3492 51116TIP3 H263412 3.591 2.340 8.392 0.2365 -0.1030 -0.6968 51117TIP3 OH263413 1.367 2.253 11.530 -0.4077 0.0587 0.7564 51117TIP3 H163414 1.298 2.187 11.540 1.5104 -2.1043 0.6806 51117TIP3 H263415 1.324 2.325 11.484 -2.6390 -1.1019 0.8409 51118TIP3 OH263416 0.922 7.049 13.390 -0.3084 0.0225 -0.2980 51118TIP3 H163417 0.870 7.017 13.464 -1.5205 0.3959 -0.9557 51118TIP3 H263418 0.935 6.972 13.334 -0.6032 0.0316 -0.3801 51119TIP3 OH263419 5.512 5.485 13.083 -0.1103 -0.0313 0.3751 51119TIP3 H163420 5.529 5.402 13.038 -0.2051 0.1501 -0.0037 51119TIP3 H263421 5.459 5.461 13.158 0.5627 -0.4165 0.7367 51120TIP3 OH263422 7.182 10.323 8.283 0.0903 0.0196 -0.1372 51120TIP3 H163423 7.257 10.376 8.309 0.1100 0.6539 -1.4140 51120TIP3 H263424 7.114 10.387 8.260 -0.5564 -0.5410 0.1628 51121TIP3 OH263425 0.991 10.546 13.921 -0.2645 0.8201 0.4357 51121TIP3 H163426 1.001 10.482 13.850 0.8039 -1.7512 2.6951 51121TIP3 H263427 0.898 10.543 13.944 -0.1378 -0.4400 0.8737 51122TIP3 OH263428 6.319 11.096 13.117 -0.3981 -0.4259 -0.2578 51122TIP3 H163429 6.246 11.045 13.152 -0.5281 -0.3031 -0.3504 51122TIP3 H263430 6.279 11.156 13.054 -0.4172 0.5840 0.6730 51123TIP3 OH263431 8.096 5.032 14.902 0.2045 0.3827 -0.0524 51123TIP3 H163432 8.138 5.113 14.874 0.1701 0.3531 -0.1874 51123TIP3 H263433 8.114 5.027 14.996 0.0371 0.6453 -0.0077 51124TIP3 OH263434 11.172 3.936 8.845 0.4521 -0.0916 0.4241 51124TIP3 H163435 11.146 4.024 8.871 2.0156 1.4737 -2.6833 51124TIP3 H263436 11.266 3.931 8.864 0.7458 -0.3864 -0.9545 51125TIP3 OH263437 7.361 7.588 13.371 0.4942 -0.0405 -0.3356 51125TIP3 H163438 7.328 7.654 13.309 0.7017 -0.2738 -0.6947 51125TIP3 H263439 7.321 7.612 13.454 0.1152 0.2017 -0.5853 51126TIP3 OH263440 10.134 3.860 11.779 -0.3735 -0.2240 -0.1511 51126TIP3 H163441 10.088 3.901 11.852 1.9593 0.4901 1.0032 51126TIP3 H263442 10.083 3.884 11.702 -1.4906 1.1645 0.9672 51127TIP3 OH263443 3.498 6.993 12.943 0.1760 -0.3696 -0.2451 51127TIP3 H163444 3.468 7.003 12.852 2.1852 0.4708 -0.8731 51127TIP3 H263445 3.549 7.071 12.960 -0.4970 -0.3263 1.8028 51128TIP3 OH263446 1.034 3.143 8.008 -0.0014 -0.6324 -0.5969 51128TIP3 H163447 1.016 3.076 8.074 -2.3871 -0.0656 -0.5857 51128TIP3 H263448 1.036 3.095 7.925 -0.0363 -0.9457 -0.4189 51129TIP3 OH263449 4.728 0.531 11.393 0.6322 -0.8230 0.0263 51129TIP3 H163450 4.786 0.580 11.335 -0.2995 0.8575 0.4574 51129TIP3 H263451 4.698 0.458 11.339 -0.2108 0.6900 -1.6632 51130TIP3 OH263452 5.430 5.289 15.047 0.6277 -0.1992 0.4776 51130TIP3 H163453 5.484 5.265 15.122 0.4625 -0.1937 0.5994 51130TIP3 H263454 5.400 5.205 15.012 -1.4534 -0.1657 2.0048 51131TIP3 OH263455 5.617 8.181 8.791 -0.0019 -0.4711 0.3954 51131TIP3 H163456 5.665 8.098 8.788 -0.9044 -1.0035 0.4456 51131TIP3 H263457 5.624 8.215 8.702 -0.8812 -1.3437 -0.0359 51132TIP3 OH263458 9.439 9.950 12.807 0.4965 0.3488 -0.1455 51132TIP3 H163459 9.480 9.881 12.755 -1.9216 -2.9395 1.9584 51132TIP3 H263460 9.400 10.008 12.741 2.1797 -0.4878 -2.0034 51133TIP3 OH263461 8.360 4.549 9.542 0.3674 -0.1725 -0.1009 51133TIP3 H163462 8.301 4.562 9.616 0.8188 -0.3454 0.2941 51133TIP3 H263463 8.302 4.536 9.467 -0.0955 0.4436 0.1405 51134TIP3 OH263464 4.013 3.180 15.279 0.3213 -0.1050 0.1138 51134TIP3 H163465 3.958 3.109 15.313 -0.0053 0.2163 0.2567 51134TIP3 H263466 4.070 3.137 15.215 -0.4203 -0.3563 -0.3935 51135TIP3 OH263467 10.893 5.094 8.061 0.1402 -0.0991 -0.6218 51135TIP3 H163468 10.912 5.071 7.970 0.9070 0.0213 -0.5009 51135TIP3 H263469 10.848 5.018 8.097 0.8704 -0.6201 -0.7817 51136TIP3 OH263470 4.564 3.087 13.290 0.0960 0.2265 0.2090 51136TIP3 H163471 4.546 3.118 13.201 -0.0044 0.0657 0.1734 51136TIP3 H263472 4.485 3.039 13.315 0.2914 -0.0908 0.2239 51137TIP3 OH263473 11.037 4.676 8.456 -0.4120 -0.5614 -0.1146 51137TIP3 H163474 10.942 4.691 8.457 -0.0221 2.4926 0.3061 51137TIP3 H263475 11.066 4.703 8.542 0.9626 -0.6191 -0.5411 51138TIP3 OH263476 6.898 4.445 9.982 0.4659 0.2081 0.1137 51138TIP3 H163477 6.984 4.435 9.942 1.0410 0.3399 1.2818 51138TIP3 H263478 6.912 4.504 10.055 -0.9532 1.6371 -0.6888 51139TIP3 OH263479 3.288 0.852 11.474 -0.3824 -0.5669 0.0501 51139TIP3 H163480 3.371 0.821 11.436 0.4157 0.9992 0.4139 51139TIP3 H263481 3.239 0.772 11.493 0.8594 -1.5213 -0.5966 51140TIP3 OH263482 1.485 1.168 15.357 0.3068 -0.6144 -0.6246 51140TIP3 H163483 1.573 1.131 15.350 0.5183 0.2108 -3.4503 51140TIP3 H263484 1.499 1.257 15.390 0.6256 -0.3262 -1.4964 51141TIP3 OH263485 8.068 5.817 10.892 -0.6671 0.0442 0.2786 51141TIP3 H163486 8.151 5.864 10.903 -0.3064 -0.0982 -1.6181 51141TIP3 H263487 8.092 5.725 10.896 -0.7362 0.0027 -0.2861 51142TIP3 OH263488 11.355 11.258 14.111 -0.2775 -0.2300 -0.8150 51142TIP3 H163489 11.298 11.200 14.061 1.5093 -1.4063 -1.6041 51142TIP3 H263490 11.440 11.215 14.109 0.1434 0.2531 2.3342 51143TIP3 OH263491 6.703 3.276 10.453 -0.4075 -0.1214 0.9133 51143TIP3 H163492 6.730 3.213 10.387 -0.1418 0.2717 0.6441 51143TIP3 H263493 6.781 3.287 10.508 -0.2348 0.4770 0.5582 51144TIP3 OH263494 8.616 7.145 8.660 0.1209 0.7343 -0.2394 51144TIP3 H163495 8.616 7.049 8.663 0.2476 0.7014 -1.1819 51144TIP3 H263496 8.526 7.169 8.681 -0.0836 0.3811 -0.6970 51145TIP3 OH263497 4.188 8.320 12.614 -0.1357 0.1131 -0.1928 51145TIP3 H163498 4.269 8.312 12.664 -0.3444 1.1781 0.3439 51145TIP3 H263499 4.119 8.325 12.680 -0.6872 -1.0829 -0.6472 51146TIP3 OH263500 4.178 10.533 9.429 -0.4573 -0.5727 -0.9341 51146TIP3 H163501 4.083 10.547 9.419 -0.4294 -0.0321 -0.5153 51146TIP3 H263502 4.216 10.621 9.422 -0.1130 -0.6138 0.1769 51147TIP3 OH263503 3.967 2.892 14.374 -0.0059 -0.1067 0.1944 51147TIP3 H163504 3.908 2.852 14.310 -1.1738 1.9530 -0.0984 51147TIP3 H263505 3.943 2.851 14.457 -2.3849 1.1094 0.1993 51148TIP3 OH263506 7.666 6.368 13.870 0.3502 -0.0504 -0.1349 51148TIP3 H163507 7.665 6.276 13.898 -2.2272 0.3367 1.3245 51148TIP3 H263508 7.758 6.386 13.851 0.9834 -2.8191 -0.1214 51149TIP3 OH263509 7.094 8.164 14.406 -0.6208 -0.4298 0.2629 51149TIP3 H163510 7.184 8.143 14.383 -0.1132 1.3178 0.4764 51149TIP3 H263511 7.043 8.141 14.328 0.0535 -1.1037 0.0174 51150TIP3 OH263512 0.820 9.401 13.897 -0.0632 0.1492 0.2428 51150TIP3 H163513 0.882 9.473 13.893 1.6553 -1.2922 -0.1282 51150TIP3 H263514 0.859 9.339 13.959 -0.1563 -1.6234 -1.3669 51151TIP3 OH263515 3.171 5.611 10.544 0.1220 -0.2986 -0.0253 51151TIP3 H163516 3.235 5.631 10.476 -1.5661 1.2169 -1.2699 51151TIP3 H263517 3.215 5.634 10.626 0.4453 3.1195 -0.9868 51152TIP3 OH263518 4.904 8.748 10.928 -0.5884 0.5221 0.5562 51152TIP3 H163519 4.858 8.683 10.981 -0.5288 1.0083 1.2204 51152TIP3 H263520 4.874 8.731 10.839 -2.0132 0.7711 0.9568 51153TIP3 OH263521 3.092 1.772 9.481 0.0903 -0.3099 -0.0260 51153TIP3 H163522 3.129 1.780 9.569 0.1604 1.6772 -0.1946 51153TIP3 H263523 3.033 1.847 9.472 -0.2629 -0.7215 -1.5267 51154TIP3 OH263524 0.924 8.742 8.387 0.1734 -0.1537 -0.0169 51154TIP3 H163525 0.959 8.831 8.381 -0.2225 -0.0003 -0.0541 51154TIP3 H263526 0.943 8.715 8.477 0.3222 -0.0440 -0.0150 51155TIP3 OH263527 3.314 4.337 9.719 0.5513 -0.0032 -0.1414 51155TIP3 H163528 3.267 4.325 9.801 1.0256 -0.0509 0.1264 51155TIP3 H263529 3.246 4.328 9.651 0.2076 -0.2458 0.2285 51156TIP3 OH263530 1.076 3.173 12.397 0.4218 0.1528 0.6803 51156TIP3 H163531 1.057 3.148 12.488 0.1777 0.8101 0.8129 51156TIP3 H263532 1.004 3.231 12.372 -0.9322 -2.0003 -0.8001 51157TIP3 OH263533 9.275 6.768 9.729 -0.1599 0.4238 -0.3349 51157TIP3 H163534 9.369 6.758 9.743 -0.3171 -2.1879 -0.6460 51157TIP3 H263535 9.241 6.799 9.813 0.8817 0.9013 -0.0672 51158TIP3 OH263536 2.455 9.257 7.876 -0.5186 0.2588 -0.1376 51158TIP3 H163537 2.394 9.276 7.804 0.0000 -0.2374 -0.7173 51158TIP3 H263538 2.507 9.183 7.845 1.7390 1.9045 -0.4900 51159TIP3 OH263539 0.312 4.432 8.557 -0.1969 -0.2900 0.2829 51159TIP3 H163540 0.328 4.526 8.559 0.0528 -0.3393 2.2308 51159TIP3 H263541 0.399 4.393 8.545 -0.3359 -0.2940 -0.8415 51160TIP3 OH263542 8.960 9.901 8.192 -0.3232 0.3742 -0.2677 51160TIP3 H163543 8.918 9.978 8.231 -1.6335 -0.7094 0.5155 51160TIP3 H263544 8.993 9.851 8.266 1.6284 0.7338 -0.8239 51161TIP3 OH263545 4.944 8.656 11.663 0.5979 0.0409 -0.5051 51161TIP3 H163546 5.038 8.664 11.682 0.8493 -0.7768 -1.3423 51161TIP3 H263547 4.932 8.565 11.637 -0.8999 -0.5731 2.0005 51162TIP3 OH263548 4.623 1.229 12.077 -0.3126 -0.2769 0.0495 51162TIP3 H163549 4.642 1.323 12.078 -0.1626 -0.3032 1.4851 51162TIP3 H263550 4.636 1.203 11.986 1.9545 0.6438 0.0481 51163TIP3 OH263551 1.400 6.975 8.652 0.1891 -0.1768 -0.4136 51163TIP3 H163552 1.443 6.932 8.725 -0.6701 -0.6183 -0.1509 51163TIP3 H263553 1.390 7.066 8.679 1.8700 0.1899 -0.9057 51164TIP3 OH263554 9.388 8.917 10.025 -0.5105 -0.6231 0.2783 51164TIP3 H163555 9.368 8.985 10.089 0.9546 0.6152 -0.4971 51164TIP3 H263556 9.379 8.961 9.940 1.4362 -1.0508 -0.2130 51165TIP3 OH263557 4.352 8.209 13.678 0.0682 -0.3234 0.0889 51165TIP3 H163558 4.433 8.164 13.652 0.6154 -0.1992 1.4884 51165TIP3 H263559 4.294 8.200 13.602 1.5766 0.0642 -1.1623 51166TIP3 OH263560 10.265 0.412 12.952 0.7687 -0.3015 -0.2549 51166TIP3 H163561 10.195 0.362 12.910 0.2315 -0.3270 0.6408 51166TIP3 H263562 10.257 0.390 13.045 1.6957 0.0328 -0.0905 51167TIP3 OH263563 10.377 0.740 9.338 0.0879 0.7941 -0.1301 51167TIP3 H163564 10.339 0.810 9.390 -1.0320 -0.4643 0.7996 51167TIP3 H263565 10.304 0.684 9.314 1.1850 -1.3147 1.1168 51168TIP3 OH263566 5.034 3.294 11.771 -0.2202 -0.2012 0.1687 51168TIP3 H163567 5.007 3.346 11.696 -1.9866 0.3995 1.1752 51168TIP3 H263568 4.968 3.226 11.780 -0.3220 0.0258 1.4512 51169TIP3 OH263569 9.720 10.256 14.927 -0.3201 0.5908 0.1771 51169TIP3 H163570 9.811 10.267 14.954 -0.4209 -0.7316 1.1875 51169TIP3 H263571 9.674 10.331 14.964 0.3830 1.4339 -0.5957 51170TIP3 OH263572 8.246 0.519 7.654 -0.7745 0.1660 0.5165 51170TIP3 H163573 8.160 0.544 7.621 -0.9021 -1.7841 -0.8172 51170TIP3 H263574 8.297 0.501 7.575 1.2843 2.3990 1.2151 51171TIP3 OH263575 2.225 5.610 13.226 -0.0136 0.2039 0.3210 51171TIP3 H163576 2.315 5.588 13.247 -0.3650 -0.6913 0.9983 51171TIP3 H263577 2.216 5.703 13.247 0.5097 0.0795 1.1135 51172TIP3 OH263578 1.985 10.120 10.800 -0.0611 -0.1245 -0.0368 51172TIP3 H163579 2.050 10.190 10.792 0.9267 -1.0683 -0.5444 51172TIP3 H263580 1.984 10.079 10.714 -0.9427 -0.4748 0.1336 51173TIP3 OH263581 7.319 8.489 12.423 0.4532 -0.2565 0.3850 51173TIP3 H163582 7.237 8.478 12.471 0.4168 0.6317 0.5385 51173TIP3 H263583 7.317 8.420 12.356 -0.2917 -0.4106 0.5603 51174TIP3 OH263584 10.059 3.002 11.494 -0.4103 0.1026 -0.0158 51174TIP3 H163585 10.068 2.912 11.526 -2.3589 0.3533 1.4335 51174TIP3 H263586 9.965 3.014 11.483 -0.4647 2.6462 2.0813 51175TIP3 OH263587 0.856 8.323 7.403 -0.6715 -0.1394 -0.0662 51175TIP3 H163588 0.898 8.409 7.404 0.0783 -0.5003 0.3345 51175TIP3 H263589 0.801 8.322 7.482 -0.7379 -0.0040 -0.1103 51176TIP3 OH263590 5.764 7.351 11.129 0.0991 -0.8447 0.7389 51176TIP3 H163591 5.739 7.289 11.198 -2.9503 -0.1150 0.4484 51176TIP3 H263592 5.728 7.313 11.049 0.5218 0.0212 0.1209 51177TIP3 OH263593 0.078 4.195 11.687 -0.0662 0.3183 -0.5880 51177TIP3 H163594 0.138 4.170 11.616 -0.6549 1.0601 -1.3787 51177TIP3 H263595 0.121 4.167 11.767 2.0184 2.0664 -1.0152 51178TIP3 OH263596 8.491 7.629 14.689 0.2075 -0.4285 0.8123 51178TIP3 H163597 8.433 7.696 14.727 0.9063 0.1160 0.9349 51178TIP3 H263598 8.452 7.546 14.715 -0.8410 -0.0769 0.4100 51179TIP3 OH263599 0.788 9.113 14.010 -0.0177 0.3304 -0.1546 51179TIP3 H163600 0.873 9.083 13.980 -0.1641 0.6287 -0.8819 51179TIP3 H263601 0.725 9.058 13.962 -0.2361 -0.6847 1.2265 51180TIP3 OH263602 8.118 0.481 12.147 -0.5526 0.0664 -0.3565 51180TIP3 H163603 8.041 0.495 12.092 -0.4538 0.0267 -0.5038 51180TIP3 H263604 8.165 0.564 12.145 -1.2011 0.4843 0.6869 51181TIP3 OH263605 8.859 2.574 12.516 -0.3864 -0.8118 0.3246 51181TIP3 H163606 8.774 2.529 12.506 -0.3834 -1.1810 1.7046 51181TIP3 H263607 8.838 2.667 12.509 -0.6788 -0.9364 -0.6988 51182TIP3 OH263608 3.712 11.310 11.672 -0.5443 0.3468 0.0503 51182TIP3 H163609 3.785 11.372 11.677 -0.7108 0.6216 -0.8553 51182TIP3 H263610 3.688 11.308 11.580 -0.5658 -1.0468 0.0636 51183TIP3 OH263611 9.934 1.308 13.097 -0.0350 0.3950 0.2566 51183TIP3 H163612 10.000 1.245 13.068 -0.1093 -0.0951 1.1070 51183TIP3 H263613 9.851 1.273 13.064 0.0663 0.7655 -0.4136 51184TIP3 OH263614 4.829 1.263 8.385 -0.4362 0.3513 -0.0563 51184TIP3 H163615 4.803 1.174 8.409 0.9258 -0.1190 -0.2364 51184TIP3 H263616 4.774 1.320 8.439 -0.6769 -0.6050 0.7350 51185TIP3 OH263617 9.453 6.108 14.911 0.1469 0.2676 0.3629 51185TIP3 H163618 9.522 6.082 14.972 0.2703 0.7484 0.4255 51185TIP3 H263619 9.377 6.126 14.966 0.9250 3.1091 0.6563 51186TIP3 OH263620 8.896 5.644 14.948 -0.0206 0.1325 -0.1675 51186TIP3 H163621 8.962 5.628 15.016 0.6429 -0.8816 -1.0194 51186TIP3 H263622 8.878 5.738 14.953 1.2365 0.3609 0.3183 51187TIP3 OH263623 7.735 8.714 7.575 -0.4541 0.1327 -0.2556 51187TIP3 H163624 7.783 8.779 7.627 -1.7952 2.3884 -1.6344 51187TIP3 H263625 7.768 8.726 7.486 -1.2847 -0.5723 -0.6680 51188TIP3 OH263626 2.767 11.386 11.144 0.2086 -0.2157 -0.1439 51188TIP3 H163627 2.845 11.332 11.145 -0.4516 -1.2367 -1.3985 51188TIP3 H263628 2.736 11.385 11.235 1.9743 0.7476 0.5067 51189TIP3 OH263629 5.438 6.263 12.970 -0.8998 1.0968 0.2710 51189TIP3 H163630 5.420 6.356 12.982 -1.6553 0.6684 3.7514 51189TIP3 H263631 5.437 6.227 13.059 0.1017 -2.1261 -0.8663 51190TIP3 OH263632 2.249 4.065 11.916 -0.2084 -0.1325 -0.3343 51190TIP3 H163633 2.237 3.996 11.851 -0.9623 -0.4570 0.1391 51190TIP3 H263634 2.199 4.139 11.883 -2.1176 -0.8875 0.7404 51191TIP3 OH263635 4.440 4.415 8.487 0.1214 -0.4053 0.1172 51191TIP3 H163636 4.438 4.492 8.430 0.0885 -0.0197 0.6271 51191TIP3 H263637 4.351 4.380 8.483 -0.0115 -0.1005 0.2912 51192TIP3 OH263638 2.114 7.900 13.125 0.5731 0.0226 -0.0156 51192TIP3 H163639 2.056 7.826 13.143 -0.4940 0.6943 -0.5784 51192TIP3 H263640 2.201 7.868 13.148 0.0836 -1.2652 0.1464 51193TIP3 OH263641 0.464 4.465 8.847 0.4512 -0.2634 -0.3088 51193TIP3 H163642 0.465 4.383 8.799 1.2806 0.4911 -1.6369 51193TIP3 H263643 0.489 4.531 8.783 2.2091 0.7223 1.2984 51194TIP3 OH263644 10.606 1.274 13.477 0.0196 -0.1525 -0.3574 51194TIP3 H163645 10.524 1.319 13.498 -0.9165 -1.2116 -1.6139 51194TIP3 H263646 10.658 1.340 13.431 -0.5391 0.2082 -0.4861 51195TIP3 OH263647 10.905 8.984 12.025 0.5340 0.5737 -0.2085 51195TIP3 H163648 10.931 9.072 12.053 -1.1800 1.0904 -0.1808 51195TIP3 H263649 10.859 8.947 12.100 3.0176 -1.2090 0.5644 51196TIP3 OH263650 4.674 10.989 11.807 -0.3067 -0.1621 0.1287 51196TIP3 H163651 4.693 10.970 11.715 0.6952 -0.9540 0.4664 51196TIP3 H263652 4.613 10.920 11.834 1.9799 -2.0593 0.8889 51197TIP3 OH263653 6.366 10.689 10.616 0.6143 0.0437 -0.4788 51197TIP3 H163654 6.335 10.764 10.566 0.4717 -1.0433 -2.1131 51197TIP3 H263655 6.425 10.643 10.555 0.0358 -1.6092 0.1516 51198TIP3 OH263656 8.881 6.453 11.121 0.5401 -0.0299 -0.5599 51198TIP3 H163657 8.829 6.388 11.169 1.5014 -0.8581 -0.6226 51198TIP3 H263658 8.915 6.511 11.189 -0.0684 0.2440 -0.4771 51199TIP3 OH263659 9.608 5.758 9.336 -0.4223 0.2236 0.0810 51199TIP3 H163660 9.588 5.842 9.375 2.1813 0.9023 0.1524 51199TIP3 H263661 9.611 5.775 9.242 -0.4248 0.0928 0.0568 51200TIP3 OH263662 3.954 9.515 9.985 0.1430 0.2317 0.6191 51200TIP3 H163663 3.938 9.607 10.005 1.5557 0.7203 -0.3934 51200TIP3 H263664 3.871 9.472 10.005 -1.6891 2.2302 -1.9836 51201TIP3 OH263665 8.255 5.363 13.997 -0.8687 0.7209 0.2312 51201TIP3 H163666 8.329 5.418 14.023 -3.3751 4.0080 1.0623 51201TIP3 H263667 8.223 5.326 14.079 -0.6208 -0.1211 -0.0392 51202TIP3 OH263668 7.444 3.262 10.608 0.0979 -0.2516 0.2602 51202TIP3 H163669 7.440 3.318 10.686 1.5934 -0.5615 0.5964 51202TIP3 H263670 7.518 3.296 10.558 -1.5968 0.7420 -1.7154 51203TIP3 OH263671 7.256 7.270 11.631 0.2550 -0.0685 -0.0002 51203TIP3 H163672 7.223 7.335 11.693 0.4046 0.6633 -0.6718 51203TIP3 H263673 7.317 7.217 11.682 -1.2242 -0.8359 1.0149 51204TIP3 OH263674 9.834 5.059 13.546 0.6599 0.0681 -0.2750 51204TIP3 H163675 9.853 5.006 13.469 1.7172 -0.4718 0.3265 51204TIP3 H263676 9.810 4.996 13.613 -0.2882 0.5362 -0.1558 51205TIP3 OH263677 8.352 6.211 14.278 -0.3867 -0.8585 -0.3735 51205TIP3 H163678 8.401 6.270 14.335 -0.1169 -1.8287 0.4428 51205TIP3 H263679 8.403 6.130 14.279 -2.3226 -2.1381 1.0518 51206TIP3 OH263680 2.493 7.026 9.621 -0.2516 -0.1038 -0.3824 51206TIP3 H163681 2.484 7.051 9.529 1.2438 -0.7437 -0.7210 51206TIP3 H263682 2.514 6.933 9.619 0.5809 0.0465 0.5796 51207TIP3 OH263683 9.463 11.412 13.811 -0.1453 0.2160 -0.4582 51207TIP3 H163684 9.454 11.343 13.745 1.0973 0.6371 -1.1097 51207TIP3 H263685 9.557 11.429 13.815 -0.3039 0.9258 0.6856 51208TIP3 OH263686 3.808 8.478 8.054 -0.1450 -0.6596 -0.1867 51208TIP3 H163687 3.859 8.555 8.031 0.2139 0.0827 2.7334 51208TIP3 H263688 3.857 8.437 8.126 -1.1320 -2.7541 -0.6168 51209TIP3 OH263689 10.090 6.904 13.392 0.1752 0.1618 -0.7029 51209TIP3 H163690 10.023 6.970 13.372 -0.4309 0.7303 2.6334 51209TIP3 H263691 10.042 6.822 13.399 0.0570 0.3023 0.2042 51210TIP3 OH263692 8.068 2.776 11.212 -0.5076 0.0175 0.1077 51210TIP3 H163693 8.005 2.838 11.175 -1.4517 -0.7880 0.3188 51210TIP3 H263694 8.128 2.831 11.264 -0.6640 0.8627 -0.5723 51211TIP3 OH263695 2.658 5.516 10.669 0.2241 0.1145 0.5367 51211TIP3 H163696 2.647 5.475 10.755 0.4337 0.1755 0.5921 51211TIP3 H263697 2.716 5.456 10.621 1.1926 0.7467 0.8932 51212TIP3 OH263698 8.865 8.462 13.963 0.1866 0.1715 -0.3366 51212TIP3 H163699 8.848 8.552 13.937 -0.5171 -0.0519 -0.6929 51212TIP3 H263700 8.878 8.415 13.881 2.1394 0.2350 -0.0904 51213TIP3 OH263701 5.376 2.581 12.066 0.0859 0.5063 0.3029 51213TIP3 H163702 5.370 2.676 12.054 0.1552 0.7109 1.8023 51213TIP3 H263703 5.423 2.570 12.148 -0.6768 -0.8264 0.5772 51214TIP3 OH263704 3.907 5.010 8.595 -0.3281 0.0403 0.0853 51214TIP3 H163705 3.891 4.966 8.678 -2.2316 1.4098 0.5220 51214TIP3 H263706 3.979 5.070 8.613 -0.1914 -0.2544 0.5331 51215TIP3 OH263707 9.985 0.126 8.630 -0.2351 -0.5074 -0.5095 51215TIP3 H163708 10.017 0.216 8.643 -1.9114 -0.0443 0.8400 51215TIP3 H263709 9.927 0.111 8.705 0.3608 -2.9150 -0.4614 51216TIP3 OH263710 4.808 5.603 13.379 -0.4064 0.4109 0.0579 51216TIP3 H163711 4.746 5.535 13.403 0.6463 -0.9617 -0.9750 51216TIP3 H263712 4.794 5.617 13.286 0.4443 0.4865 -0.0663 51217TIP3 OH263713 11.297 5.913 11.883 0.3851 -0.0207 0.9796 51217TIP3 H163714 11.318 5.962 11.963 -2.8261 0.5421 1.6264 51217TIP3 H263715 11.255 5.833 11.914 3.2227 -2.1156 -0.1489 51218TIP3 OH263716 2.024 7.208 9.851 0.5262 0.3441 0.1596 51218TIP3 H163717 2.028 7.289 9.799 -0.8283 -0.0881 -0.6774 51218TIP3 H263718 2.052 7.235 9.939 3.1252 1.0532 -0.7670 51219TIP3 OH263719 3.260 11.388 11.315 0.2683 0.2306 -0.3079 51219TIP3 H163720 3.231 11.472 11.281 0.3450 -0.3803 -2.0049 51219TIP3 H263721 3.252 11.328 11.240 0.9352 -1.0932 0.6389 51220TIP3 OH263722 1.326 1.014 8.097 0.1087 -0.3457 0.8438 51220TIP3 H163723 1.285 1.069 8.164 2.2188 0.7016 1.3594 51220TIP3 H263724 1.413 0.996 8.131 0.1681 -2.4206 -0.2478 51221TIP3 OH263725 1.080 3.080 12.654 0.4856 -0.3627 -0.2576 51221TIP3 H163726 1.039 3.018 12.714 -1.0769 0.2177 -0.6822 51221TIP3 H263727 1.156 3.114 12.702 0.2623 -1.1847 0.7039 51222TIP3 OH263728 7.945 10.977 8.989 0.2746 0.0407 -1.1957 51222TIP3 H163729 8.029 10.966 9.032 0.2573 0.7677 -0.9541 51222TIP3 H263730 7.947 11.067 8.955 -0.3191 -0.0040 -1.3612 51223TIP3 OH263731 4.872 9.425 14.362 -0.4229 0.3201 -0.1043 51223TIP3 H163732 4.880 9.497 14.424 -0.3363 2.4832 -2.4457 51223TIP3 H263733 4.958 9.382 14.364 -1.4359 -2.0205 3.7031 51224TIP3 OH263734 7.058 11.454 15.472 0.0251 0.3385 -0.1775 51224TIP3 H163735 7.069 11.361 15.493 -0.8751 0.3264 0.3020 51224TIP3 H263736 7.147 11.486 15.459 0.3879 -0.4504 0.2607 51225TIP3 OH263737 9.449 2.583 7.838 -0.5502 -0.4052 -0.0530 51225TIP3 H163738 9.387 2.613 7.771 -0.6702 0.4294 0.4196 51225TIP3 H263739 9.524 2.550 7.788 -0.9735 -0.5262 -0.6123 51226TIP3 OH263740 9.826 5.833 10.911 0.0458 -0.1974 0.1347 51226TIP3 H163741 9.899 5.873 10.863 1.1472 -1.8137 0.3977 51226TIP3 H263742 9.749 5.858 10.861 1.0012 -0.4110 -1.5145 51227TIP3 OH263743 7.694 3.233 13.314 0.1229 -0.1967 -0.2282 51227TIP3 H163744 7.703 3.223 13.409 -0.7306 -0.6093 -0.1818 51227TIP3 H263745 7.783 3.254 13.284 1.1011 -3.0574 0.3141 51228TIP3 OH263746 10.555 8.372 9.570 0.1252 0.4491 0.4082 51228TIP3 H163747 10.649 8.369 9.588 0.2434 0.2890 -0.2112 51228TIP3 H263748 10.540 8.459 9.533 -0.2320 1.0272 1.8409 51229TIP3 OH263749 4.448 1.087 8.393 0.2381 0.4764 0.0948 51229TIP3 H163750 4.432 1.168 8.345 -1.4399 0.3150 0.3364 51229TIP3 H263751 4.382 1.026 8.360 0.0420 -0.1049 1.5072 51230TIP3 OH263752 3.893 1.422 10.970 -0.0734 -0.1011 -0.4976 51230TIP3 H163753 3.904 1.450 11.061 -0.1916 0.3095 -0.6043 51230TIP3 H263754 3.907 1.503 10.919 2.1274 -0.7093 -0.9838 51231TIP3 OH263755 6.942 9.537 8.037 0.1039 0.5703 -0.4996 51231TIP3 H163756 6.960 9.496 7.952 0.3718 0.3558 -0.3407 51231TIP3 H263757 6.998 9.490 8.099 0.6760 1.4000 -0.3677 51232TIP3 OH263758 11.487 11.414 12.773 0.2430 -0.3929 -0.1132 51232TIP3 H163759 11.505 11.446 12.685 1.3892 -0.8254 -0.0495 51232TIP3 H263760 11.555 11.454 12.827 1.0764 -2.0923 0.1500 51233TIP3 OH263761 10.897 3.099 9.333 0.3193 -0.1746 -0.4118 51233TIP3 H163762 10.861 3.026 9.282 0.7586 -0.9171 0.3138 51233TIP3 H263763 10.842 3.103 9.411 -0.2125 0.8182 -0.8161 51234TIP3 OH263764 3.875 7.322 9.209 0.8406 0.2038 0.0367 51234TIP3 H163765 3.805 7.379 9.176 1.3434 -0.5528 -2.4929 51234TIP3 H263766 3.851 7.234 9.180 1.0989 -0.6530 2.1878 51235TIP3 OH263767 8.216 9.060 11.250 0.0400 0.1380 -0.2199 51235TIP3 H163768 8.239 9.141 11.296 -0.4327 -0.0946 0.4395 51235TIP3 H263769 8.121 9.052 11.261 0.1586 -0.8171 0.2572 51236TIP3 OH263770 1.051 7.347 11.534 -0.2559 0.2863 -0.7570 51236TIP3 H163771 1.086 7.361 11.622 -2.8037 0.3235 0.3260 51236TIP3 H263772 1.103 7.275 11.498 1.4383 0.8804 0.3888 51237TIP3 OH263773 9.575 9.388 13.526 0.0287 -0.1809 -0.6005 51237TIP3 H163774 9.571 9.470 13.478 -0.3017 0.7098 0.8883 51237TIP3 H263775 9.487 9.351 13.519 0.5093 -1.1178 -2.3822 51238TIP3 OH263776 9.187 1.962 7.975 -0.0591 -0.0854 -0.6431 51238TIP3 H163777 9.113 1.941 8.031 0.1836 0.6876 -0.0115 51238TIP3 H263778 9.202 1.882 7.923 -0.2928 -0.8161 0.3874 51239TIP3 OH263779 1.806 1.344 9.543 -0.0540 0.2458 0.3149 51239TIP3 H163780 1.860 1.389 9.479 0.1119 -1.1411 -0.5620 51239TIP3 H263781 1.867 1.320 9.613 -0.0169 0.7908 0.4712 51240TIP3 OH263782 8.803 6.046 8.696 -0.3878 -0.1498 0.0455 51240TIP3 H163783 8.845 6.112 8.641 -1.9440 0.2864 -0.6736 51240TIP3 H263784 8.874 6.013 8.752 0.2214 3.1602 1.5219 51241TIP3 OH263785 2.516 5.586 12.223 0.0807 -0.8606 0.0770 51241TIP3 H163786 2.606 5.607 12.246 0.6772 -1.1911 -1.8017 51241TIP3 H263787 2.470 5.581 12.307 1.5515 0.4015 1.0158 51242TIP3 OH263788 8.606 6.862 13.960 -0.0501 -0.5878 -0.2905 51242TIP3 H163789 8.532 6.802 13.956 0.1410 -0.7832 -1.0167 51242TIP3 H263790 8.597 6.918 13.883 1.1296 -1.3078 -0.9851 51243TIP3 OH263791 7.849 0.417 8.563 -0.7065 0.7915 0.2015 51243TIP3 H163792 7.758 0.430 8.587 -0.8061 1.1453 -0.3417 51243TIP3 H263793 7.869 0.491 8.505 -0.4863 -0.0032 -0.7734 51244TIP3 OH263794 7.499 8.199 12.160 -0.0855 -0.3887 -0.4415 51244TIP3 H163795 7.516 8.180 12.068 0.0236 -1.3668 -0.2232 51244TIP3 H263796 7.529 8.289 12.171 -0.0977 -0.2576 -1.3585 51245TIP3 OH263797 6.483 0.974 9.358 -0.9396 -0.2406 0.9190 51245TIP3 H163798 6.464 0.882 9.374 -1.6176 -0.0581 1.1936 51245TIP3 H263799 6.418 1.002 9.294 -1.8469 0.4773 2.1183 51246TIP3 OH263800 8.144 3.675 10.589 -0.0620 -0.0194 0.1986 51246TIP3 H163801 8.109 3.675 10.679 0.2028 0.1838 0.3021 51246TIP3 H263802 8.104 3.752 10.548 2.0235 1.6145 1.0191 51247TIP3 OH263803 8.800 1.311 9.030 0.0802 -0.7270 0.1009 51247TIP3 H163804 8.775 1.402 9.043 -0.6674 -0.9888 0.5880 51247TIP3 H263805 8.810 1.276 9.119 0.8604 -0.9909 -0.0818 51248TIP3 OH263806 1.705 4.477 7.921 0.6062 0.2438 0.0509 51248TIP3 H163807 1.734 4.547 7.980 1.6214 0.1649 -0.3449 51248TIP3 H263808 1.785 4.436 7.890 0.0329 -0.9729 0.1008 51249TIP3 OH263809 9.412 4.555 8.712 0.8558 -0.1583 0.7321 51249TIP3 H163810 9.499 4.517 8.716 1.0253 0.1115 -0.1808 51249TIP3 H263811 9.373 4.534 8.797 0.3474 -3.7440 -0.2345 51250TIP3 OH263812 5.523 0.378 8.500 -0.4344 0.7285 -0.6167 51250TIP3 H163813 5.551 0.303 8.553 -0.4462 1.4452 0.4348 51250TIP3 H263814 5.599 0.401 8.447 -0.4684 -0.0868 -1.0457 51251TIP3 OH263815 4.884 5.472 14.776 0.2183 -0.2944 0.3665 51251TIP3 H163816 4.934 5.541 14.733 -1.5496 1.3274 0.7554 51251TIP3 H263817 4.807 5.461 14.720 -0.1010 -1.1048 0.9556 51252TIP3 OH263818 8.602 10.327 9.906 -0.4374 0.3757 -0.0455 51252TIP3 H163819 8.664 10.359 9.971 -0.8506 1.5685 -0.2137 51252TIP3 H263820 8.646 10.338 9.822 0.1340 -1.2573 0.0059 51253TIP3 OH263821 1.000 3.941 9.918 0.7648 -0.1852 -0.1851 51253TIP3 H163822 1.064 3.995 9.964 0.4345 1.7844 -1.8713 51253TIP3 H263823 0.917 3.959 9.961 0.8965 -0.6018 0.2530 51254TIP3 OH263824 2.834 11.306 8.236 -0.2207 -0.8222 -0.1233 51254TIP3 H163825 2.869 11.218 8.224 -0.2472 -0.7118 -1.1001 51254TIP3 H263826 2.797 11.306 8.325 -0.1376 -1.7595 -0.0870 51255TIP3 OH263827 1.101 9.396 13.133 -0.2658 -0.5036 -0.1246 51255TIP3 H163828 1.032 9.432 13.077 -0.5936 -0.5002 0.2836 51255TIP3 H263829 1.120 9.465 13.196 -0.3921 -0.7692 0.2098 51256TIP3 OH263830 6.570 2.110 7.338 0.2876 0.0731 -0.3490 51256TIP3 H163831 6.606 2.197 7.356 -0.8974 0.5173 -0.0573 51256TIP3 H263832 6.478 2.116 7.362 0.4095 -1.5937 0.7249 51257TIP3 OH263833 5.230 5.421 14.796 0.3409 0.2378 0.3463 51257TIP3 H163834 5.190 5.365 14.863 -0.5243 0.7208 0.2462 51257TIP3 H263835 5.174 5.499 14.794 -1.1740 -0.7742 -2.6490 51258TIP3 OH263836 8.437 10.365 10.125 0.1709 0.4666 -0.6218 51258TIP3 H163837 8.466 10.358 10.034 1.7672 -0.3365 -0.1036 51258TIP3 H263838 8.389 10.448 10.130 1.9612 1.6255 -1.7253 51259TIP3 OH263839 10.273 4.873 8.617 -0.7609 0.3356 -0.5052 51259TIP3 H163840 10.339 4.898 8.552 -0.8943 0.7403 -0.4887 51259TIP3 H263841 10.304 4.910 8.699 -1.2167 0.8921 -0.5780 51260TIP3 OH263842 5.127 3.512 14.421 -0.3383 -0.1450 -0.1911 51260TIP3 H163843 5.108 3.517 14.515 2.2035 0.4036 0.3582 51260TIP3 H263844 5.132 3.603 14.392 -0.3441 -0.3031 -0.7046 51261TIP3 OH263845 10.434 9.169 10.633 0.2635 -0.1289 -0.4585 51261TIP3 H163846 10.373 9.240 10.613 -0.5091 -0.3582 0.9177 51261TIP3 H263847 10.414 9.102 10.568 -1.3959 -0.4204 0.2829 51262TIP3 OH263848 8.750 6.597 8.720 0.5662 -0.4498 0.0215 51262TIP3 H163849 8.669 6.589 8.670 -0.0388 -3.1670 1.2863 51262TIP3 H263850 8.743 6.531 8.789 2.6105 1.1973 1.9678 51263TIP3 OH263851 6.129 10.803 13.484 -0.1512 -0.4160 0.7335 51263TIP3 H163852 6.186 10.738 13.444 0.9380 0.7413 0.3177 51263TIP3 H263853 6.090 10.759 13.559 -0.9188 -2.1103 -0.6036 51264TIP3 OH263854 4.312 7.426 9.954 -0.1955 -0.4705 0.1067 51264TIP3 H163855 4.328 7.454 10.045 -1.8820 -0.7193 0.5154 51264TIP3 H263856 4.277 7.337 9.963 -0.8484 -0.3079 -0.7535 51265TIP3 OH263857 8.537 1.553 12.048 0.2759 -0.2973 0.3371 51265TIP3 H163858 8.617 1.502 12.034 0.5266 0.3320 -0.5986 51265TIP3 H263859 8.507 1.526 12.135 1.3821 -0.7021 0.6157 51266TIP3 OH263860 2.647 11.307 12.423 -0.1408 0.0245 -0.2600 51266TIP3 H163861 2.585 11.238 12.446 -0.5452 0.8391 1.2636 51266TIP3 H263862 2.597 11.388 12.433 0.5659 0.5951 -1.1585 51267TIP3 OH263863 2.315 5.219 10.865 0.3971 0.4320 -0.5371 51267TIP3 H163864 2.318 5.229 10.770 3.4744 -1.9023 -0.8613 51267TIP3 H263865 2.254 5.147 10.879 -1.0153 1.5868 -0.5810 51268TIP3 OH263866 8.790 2.703 9.406 0.7163 -0.0994 -0.4069 51268TIP3 H163867 8.864 2.754 9.439 0.8281 -0.3234 -0.3063 51268TIP3 H263868 8.830 2.639 9.348 0.6854 -0.6894 0.2062 51269TIP3 OH263869 1.889 10.664 10.197 -0.2142 0.8194 0.2130 51269TIP3 H163870 1.823 10.678 10.265 -0.5905 -0.3802 0.1140 51269TIP3 H263871 1.972 10.675 10.242 -0.4657 1.0618 0.6316 51270TIP3 OH263872 7.310 3.973 13.452 0.5044 0.6915 -0.4945 51270TIP3 H163873 7.367 4.046 13.477 -0.5803 0.9832 1.3329 51270TIP3 H263874 7.224 3.997 13.486 0.1002 -1.3980 0.0930 51271TIP3 OH263875 0.761 9.006 11.272 -0.2709 -0.3002 -0.5906 51271TIP3 H163876 0.797 9.071 11.211 -0.3462 -0.8787 -1.2577 51271TIP3 H263877 0.694 9.054 11.321 -0.4418 0.0841 -1.1950 51272TIP3 OH263878 9.613 10.479 13.402 -0.5385 -0.2766 -0.0505 51272TIP3 H163879 9.674 10.450 13.470 -1.2001 -0.2668 0.5619 51272TIP3 H263880 9.608 10.574 13.413 -0.4480 -0.2458 -0.2799 51273TIP3 OH263881 2.162 5.833 13.657 0.0121 -0.0743 -0.3003 51273TIP3 H163882 2.119 5.789 13.731 -1.9290 1.6029 -0.3537 51273TIP3 H263883 2.167 5.925 13.684 -0.8814 0.6071 -2.2986 51274TIP3 OH263884 9.824 7.477 9.705 0.0748 0.5624 0.0842 51274TIP3 H163885 9.765 7.413 9.666 -0.1496 0.2982 0.8387 51274TIP3 H263886 9.847 7.440 9.790 -0.2458 1.5848 0.6336 51275TIP3 OH263887 6.648 1.831 12.395 0.1743 -0.0080 -0.4010 51275TIP3 H163888 6.631 1.767 12.464 -1.0708 -0.6033 -1.2269 51275TIP3 H263889 6.567 1.835 12.345 0.7386 1.1038 -1.2859 51276TIP3 OH263890 9.275 1.597 14.001 0.0456 -0.0136 -0.0573 51276TIP3 H163891 9.300 1.568 13.913 -0.9635 -1.1425 -0.0036 51276TIP3 H263892 9.227 1.522 14.037 0.0969 0.5924 1.3024 51277TIP3 OH263893 9.629 3.218 14.708 -0.3411 -0.3840 -0.0999 51277TIP3 H163894 9.684 3.201 14.785 -0.3365 -1.8167 -0.3950 51277TIP3 H263895 9.542 3.233 14.744 0.2111 2.1115 0.3913 51278TIP3 OH263896 10.163 5.531 9.215 -0.2559 0.0756 0.4997 51278TIP3 H163897 10.082 5.579 9.234 1.6661 3.6396 0.6262 51278TIP3 H263898 10.145 5.441 9.242 -3.0413 1.4075 3.8052 51279TIP3 OH263899 8.564 10.863 14.786 -0.1058 -0.1793 0.4360 51279TIP3 H163900 8.617 10.861 14.706 -0.6137 2.4244 -0.0623 51279TIP3 H263901 8.625 10.842 14.856 0.5693 -1.5675 -0.5138 51280TIP3 OH263902 4.520 2.586 10.993 0.1351 0.4571 0.0644 51280TIP3 H163903 4.517 2.528 10.916 -4.2304 -1.7654 1.5477 51280TIP3 H263904 4.610 2.579 11.024 1.4451 -0.4503 -3.4267 51281TIP3 OH263905 8.708 9.386 11.652 0.7481 0.3927 0.2085 51281TIP3 H163906 8.620 9.411 11.679 -0.1319 -1.4984 -0.7229 51281TIP3 H263907 8.733 9.316 11.712 1.7461 1.0867 0.6297 51282TIP3 OH263908 5.415 10.804 8.634 -0.2210 1.0028 0.1529 51282TIP3 H163909 5.358 10.858 8.688 -0.0140 -1.3542 2.9421 51282TIP3 H263910 5.355 10.757 8.576 -0.8289 0.8994 0.8495 51283TIP3 OH263911 6.581 9.598 13.291 -0.1290 -0.2351 0.2791 51283TIP3 H163912 6.660 9.609 13.238 0.1139 1.6581 0.9731 51283TIP3 H263913 6.520 9.552 13.233 1.1069 -0.8154 -0.6130 51284TIP3 OH263914 9.872 7.812 14.678 0.4322 0.3445 -0.1089 51284TIP3 H163915 9.792 7.758 14.679 1.2054 -0.8545 1.4219 51284TIP3 H263916 9.861 7.871 14.752 0.6090 0.7353 -0.3946 51285TIP3 OH263917 5.221 2.976 11.788 0.2866 0.4652 -0.0572 51285TIP3 H163918 5.237 3.071 11.786 -0.4535 0.6093 0.3288 51285TIP3 H263919 5.175 2.958 11.706 0.9756 0.3234 -0.4225 51286TIP3 OH263920 7.930 3.720 9.548 -0.1325 0.0310 -0.1705 51286TIP3 H163921 8.012 3.722 9.500 -0.0947 -1.6938 -0.2580 51286TIP3 H263922 7.917 3.810 9.578 1.6301 0.4000 -0.3985 51287TIP3 OH263923 3.919 9.676 13.309 -0.7319 0.3747 0.4636 51287TIP3 H163924 3.894 9.724 13.389 0.0194 -2.6144 2.6470 51287TIP3 H263925 4.009 9.649 13.325 -1.3787 -2.4409 -0.2192 51288TIP3 OH263926 3.964 3.065 9.416 0.2223 0.4821 -0.4870 51288TIP3 H163927 3.935 3.155 9.406 0.0575 0.6274 1.0675 51288TIP3 H263928 3.917 3.017 9.347 0.8509 1.6636 -1.7991 51289TIP3 OH263929 4.037 5.239 14.429 -0.1024 -0.0707 0.0754 51289TIP3 H163930 4.066 5.304 14.364 -2.6786 0.0820 -1.0529 51289TIP3 H263931 4.062 5.277 14.513 1.3170 0.8236 -0.7098 51290TIP3 OH263932 10.243 7.686 10.120 0.2819 -0.6691 -0.8278 51290TIP3 H163933 10.267 7.718 10.033 1.3916 -0.0861 -0.3351 51290TIP3 H263934 10.177 7.748 10.151 1.4703 0.4368 -0.4061 51291TIP3 OH263935 7.155 11.394 14.296 -0.2270 0.3378 -0.1016 51291TIP3 H163936 7.080 11.378 14.353 1.9132 0.9132 3.2069 51291TIP3 H263937 7.186 11.481 14.322 0.9405 0.5801 -2.1267 51292TIP3 OH263938 8.475 1.325 10.029 0.4262 0.2784 -0.2786 51292TIP3 H163939 8.450 1.240 10.066 2.0438 0.7446 2.1465 51292TIP3 H263940 8.393 1.374 10.025 -0.3513 -0.9819 -0.6379 51293TIP3 OH263941 2.464 1.172 8.671 0.1660 0.7028 -0.1606 51293TIP3 H163942 2.440 1.239 8.735 -3.0510 -0.7883 0.3913 51293TIP3 H263943 2.435 1.207 8.587 -0.2320 0.6122 -0.0652 51294TIP3 OH263944 6.837 9.155 9.499 -0.2554 -0.0760 0.2393 51294TIP3 H163945 6.826 9.080 9.558 -0.7129 0.0328 0.3003 51294TIP3 H263946 6.748 9.175 9.469 0.1313 -1.2854 -1.9442 51295TIP3 OH263947 7.327 6.792 11.783 0.0237 -0.1464 0.2420 51295TIP3 H163948 7.360 6.729 11.719 1.0793 0.4811 0.1377 51295TIP3 H263949 7.373 6.770 11.864 -1.8358 -1.4045 1.0364 51296TIP3 OH263950 10.402 10.327 13.003 0.0062 0.0738 -0.0012 51296TIP3 H163951 10.322 10.368 12.970 1.0795 1.5111 -0.8963 51296TIP3 H263952 10.421 10.374 13.084 -0.2780 -0.5730 0.4532 51297TIP3 OH263953 7.290 8.746 8.028 -0.5181 0.4607 -1.1375 51297TIP3 H163954 7.378 8.713 8.007 -0.3900 -0.8809 1.1917 51297TIP3 H263955 7.232 8.674 8.008 -0.6492 0.0306 0.6712 51298TIP3 OH263956 8.587 1.145 11.922 -0.1727 0.0692 -0.4925 51298TIP3 H163957 8.516 1.210 11.921 1.6576 2.2782 1.4244 51298TIP3 H263958 8.654 1.182 11.864 1.1550 0.2644 1.1022 51299TIP3 OH263959 7.186 5.238 11.987 0.2268 0.0462 0.3703 51299TIP3 H163960 7.116 5.223 12.051 -0.4471 -0.5233 -0.4708 51299TIP3 H263961 7.151 5.203 11.905 0.6709 1.6172 -0.5360 51300TIP3 OH263962 8.481 3.741 14.594 -0.2761 0.1835 0.1741 51300TIP3 H163963 8.493 3.646 14.595 -2.4853 -0.2187 -2.2581 51300TIP3 H263964 8.390 3.754 14.620 0.4749 1.8321 2.2242 51301TIP3 OH263965 9.046 10.374 13.922 0.5067 -0.0588 -0.0704 51301TIP3 H163966 8.970 10.400 13.869 1.8879 1.7770 -1.2907 51301TIP3 H263967 9.013 10.371 14.011 -0.9392 1.1097 -0.5180 51302TIP3 OH263968 0.957 1.099 8.629 0.1867 -0.2036 0.7810 51302TIP3 H163969 0.868 1.116 8.598 0.7650 -0.2088 -1.0240 51302TIP3 H263970 0.963 1.143 8.713 -0.8945 1.5679 -0.0151 51303TIP3 OH263971 2.340 3.023 11.343 0.0099 -0.0675 -0.1509 51303TIP3 H163972 2.347 3.065 11.429 -0.2052 -2.1080 0.9446 51303TIP3 H263973 2.427 3.033 11.304 0.1839 0.6764 0.4134 51304TIP3 OH263974 11.191 2.373 11.165 -0.1979 -0.2405 0.3080 51304TIP3 H163975 11.127 2.362 11.095 -2.5356 -0.8008 2.4262 51304TIP3 H263976 11.242 2.450 11.139 -1.0034 -0.3884 -1.9343 51305TIP3 OH263977 9.575 10.988 8.724 0.1084 0.7186 -0.0469 51305TIP3 H163978 9.531 11.014 8.805 -0.0175 -0.0975 0.1529 51305TIP3 H263979 9.668 10.990 8.744 0.0666 0.2988 0.1806 51306TIP3 OH263980 3.111 4.617 7.657 0.3127 0.1621 0.9546 51306TIP3 H163981 3.104 4.712 7.649 0.5322 0.0520 -0.9119 51306TIP3 H263982 3.138 4.603 7.748 1.9919 1.9795 0.8097 51307TIP3 OH263983 6.237 2.942 13.332 -0.3607 0.0535 0.2091 51307TIP3 H163984 6.144 2.920 13.330 -0.3823 0.1896 -0.5990 51307TIP3 H263985 6.251 2.995 13.254 0.6805 -1.1647 -0.4702 51308TIP3 OH263986 5.660 4.553 9.350 0.0763 -0.6518 0.3605 51308TIP3 H163987 5.674 4.601 9.269 3.1322 -0.3377 0.9758 51308TIP3 H263988 5.693 4.465 9.332 -2.1111 -1.5690 0.3938 51309TIP3 OH263989 10.431 6.964 7.799 0.3928 -0.4784 0.1232 51309TIP3 H163990 10.466 6.875 7.792 0.3508 -0.6157 1.5172 51309TIP3 H263991 10.339 6.956 7.773 0.4141 -0.8238 0.1486 51310TIP3 OH263992 7.598 4.042 10.280 -0.5943 -0.3548 0.1147 51310TIP3 H163993 7.676 4.065 10.229 -0.9039 0.4266 -0.0135 51310TIP3 H263994 7.600 3.946 10.284 1.9533 -0.3459 2.5516 51311TIP3 OH263995 7.911 7.514 11.162 0.1658 -0.1956 0.2300 51311TIP3 H163996 7.944 7.428 11.184 1.9656 0.0989 -1.1021 51311TIP3 H263997 7.938 7.528 11.071 -0.3474 1.6438 0.3161 51312TIP3 OH263998 3.103 6.716 11.566 -0.2620 0.4344 0.1190 51312TIP3 H163999 3.196 6.736 11.552 -0.6251 1.6172 -0.8588 51312TIP3 H264000 3.091 6.629 11.528 -0.3486 1.9157 -3.7427 51313TIP3 OH264001 5.490 7.444 10.859 0.1416 0.1359 0.5475 51313TIP3 H164002 5.419 7.391 10.823 -1.0641 2.8223 -1.3592 51313TIP3 H264003 5.568 7.415 10.811 -0.0529 -1.2714 1.0333 51314TIP3 OH264004 7.707 7.393 11.788 -0.1393 -0.2797 -0.6602 51314TIP3 H164005 7.755 7.311 11.801 1.1709 0.3908 -1.1746 51314TIP3 H264006 7.615 7.369 11.804 0.4925 -1.1929 2.2589 51315TIP3 OH264007 1.637 9.782 12.127 -0.1300 -0.0244 0.1102 51315TIP3 H164008 1.570 9.850 12.127 -1.1601 -1.0042 0.0709 51315TIP3 H264009 1.649 9.761 12.220 1.2929 1.2352 0.2400 51316TIP3 OH264010 1.829 1.753 12.034 -0.0442 0.4280 0.2893 51316TIP3 H164011 1.812 1.720 11.946 -0.2306 1.0090 0.1045 51316TIP3 H264012 1.853 1.675 12.084 -2.9112 -0.4384 0.4951 51317TIP3 OH264013 10.877 2.918 10.023 -0.1067 -0.1247 -0.3119 51317TIP3 H164014 10.952 2.910 9.964 -0.2386 -0.1432 -0.4749 51317TIP3 H264015 10.808 2.957 9.970 -0.3226 -0.4221 -0.2532 51318TIP3 OH264016 1.636 10.301 11.663 -0.1080 -0.3982 -0.9709 51318TIP3 H164017 1.653 10.208 11.643 -0.6984 -1.0169 1.1584 51318TIP3 H264018 1.685 10.317 11.743 0.6212 1.4033 -1.7232 51319TIP3 OH264019 2.461 0.646 10.822 0.0188 0.0371 -0.0239 51319TIP3 H164020 2.514 0.582 10.870 0.4819 0.2348 -0.2688 51319TIP3 H264021 2.385 0.661 10.878 0.2542 -0.1941 0.3611 51320TIP3 OH264022 8.742 5.450 13.925 0.0864 -0.0210 -0.4229 51320TIP3 H164023 8.806 5.382 13.947 0.3525 0.5870 0.7263 51320TIP3 H264024 8.789 5.532 13.937 -1.0373 0.4551 0.9647 51321TIP3 OH264025 11.117 1.915 8.160 -0.3170 0.4612 0.4059 51321TIP3 H164026 11.187 1.851 8.175 -0.8612 0.4136 3.4817 51321TIP3 H264027 11.039 1.861 8.147 -0.2559 0.5220 -0.2404 51322TIP3 OH264028 2.770 10.143 12.836 0.1142 -0.1173 0.3565 51322TIP3 H164029 2.852 10.165 12.793 0.5758 0.7003 1.5736 51322TIP3 H264030 2.791 10.144 12.930 -1.0488 -0.9010 0.6488 51323TIP3 OH264031 0.444 11.028 11.427 0.3181 0.8061 0.3902 51323TIP3 H164032 0.513 11.088 11.402 0.5058 -0.4529 -2.5169 51323TIP3 H264033 0.363 11.079 11.420 0.5821 1.0860 -0.8168 51324TIP3 OH264034 1.982 1.392 12.535 0.2122 -1.1136 0.1019 51324TIP3 H164035 2.047 1.362 12.598 -1.0841 -1.3509 1.3770 51324TIP3 H264036 1.921 1.445 12.586 0.1826 0.3141 -1.3382 51325TIP3 OH264037 3.061 5.818 14.892 0.0599 -0.2070 0.0732 51325TIP3 H164038 2.990 5.809 14.830 0.8129 -0.6537 -0.7427 51325TIP3 H264039 3.031 5.771 14.970 -0.8304 0.2375 0.0021 51326TIP3 OH264040 6.795 7.113 10.598 -0.9373 -0.2489 0.2005 51326TIP3 H164041 6.879 7.067 10.605 0.6206 2.2335 -0.9228 51326TIP3 H264042 6.732 7.043 10.579 0.6680 -2.3065 1.8358 51327TIP3 OH264043 9.532 1.595 10.378 0.1727 0.3135 0.2277 51327TIP3 H164044 9.562 1.679 10.412 0.5514 0.4914 -0.5218 51327TIP3 H264045 9.612 1.553 10.346 -0.2562 0.4709 -1.1183 51328TIP3 OH264046 2.576 10.262 14.477 -0.0156 0.1430 -0.2824 51328TIP3 H164047 2.536 10.307 14.403 0.3720 -0.4528 -0.8580 51328TIP3 H264048 2.507 10.204 14.510 0.1300 -0.3360 -0.8104 51329TIP3 OH264049 1.415 11.325 11.382 0.2260 -0.1103 0.4014 51329TIP3 H164050 1.468 11.263 11.333 -0.0788 1.1826 -1.7234 51329TIP3 H264051 1.431 11.409 11.339 -0.4751 1.0444 2.2508 51330TIP3 OH264052 3.476 2.061 12.640 -0.3563 0.7760 -0.2932 51330TIP3 H164053 3.493 2.090 12.730 -1.3753 0.9089 -0.1246 51330TIP3 H264054 3.562 2.046 12.602 0.1458 2.3846 0.1551 51331TIP3 OH264055 9.899 0.491 12.620 0.1549 -0.2013 -0.9159 51331TIP3 H164056 9.855 0.423 12.569 -0.0086 -1.3408 0.6629 51331TIP3 H264057 9.976 0.515 12.567 0.2947 -1.7153 -1.4591 51332TIP3 OH264058 6.877 9.190 14.840 0.3726 -0.4641 -0.3378 51332TIP3 H164059 6.812 9.125 14.867 0.8633 -0.2199 1.5908 51332TIP3 H264060 6.886 9.177 14.746 -3.5371 0.4722 -1.0326 51333TIP3 OH264061 2.549 10.483 9.912 -0.2745 0.2184 -0.0551 51333TIP3 H164062 2.569 10.441 9.996 2.1299 1.7663 0.2365 51333TIP3 H264063 2.590 10.425 9.847 0.2392 0.4103 0.0881 51334TIP3 OH264064 0.049 11.228 8.589 0.0278 0.0492 -0.0435 51334TIP3 H164065 -0.023 11.265 8.539 -0.2053 0.3329 0.4889 51334TIP3 H264066 0.115 11.297 8.591 0.3614 -0.2519 -0.6251 51335TIP3 OH264067 9.109 10.592 10.438 -0.3415 -0.1054 0.5359 51335TIP3 H164068 9.078 10.526 10.376 -0.2637 -0.6630 1.0816 51335TIP3 H264069 9.154 10.657 10.384 -1.7853 0.3316 -0.1893 51336TIP3 OH264070 10.246 8.184 10.059 -0.2588 0.2276 -0.2845 51336TIP3 H164071 10.250 8.166 10.153 -1.1377 1.4050 0.0050 51336TIP3 H264072 10.263 8.278 10.053 -0.0323 0.1295 -1.3348 51337TIP3 OH264073 6.767 2.651 11.669 0.4204 -0.5622 -0.3226 51337TIP3 H164074 6.767 2.746 11.658 2.1827 -0.5655 -0.6486 51337TIP3 H264075 6.674 2.628 11.673 -0.0441 1.2154 0.3102 51338TIP3 OH264076 3.563 10.338 9.978 0.1946 0.4995 -0.0990 51338TIP3 H164077 3.494 10.319 9.913 0.8963 0.8928 -0.9818 51338TIP3 H264078 3.557 10.432 9.991 -0.3488 0.3369 0.8975 51339TIP3 OH264079 1.232 6.944 10.227 -0.0493 -0.4106 -0.1189 51339TIP3 H164080 1.192 6.936 10.140 0.6352 -0.7639 -0.4131 51339TIP3 H264081 1.158 6.954 10.287 -0.5016 0.7304 -0.8310 51340TIP3 OH264082 8.042 4.865 10.568 0.1114 0.0829 0.4443 51340TIP3 H164083 8.133 4.866 10.599 0.1916 1.0922 0.2045 51340TIP3 H264084 8.005 4.948 10.600 0.6709 2.0435 -3.4789 51341TIP3 OH264085 1.807 7.134 11.961 0.5870 -0.0152 -0.5133 51341TIP3 H164086 1.804 7.098 12.050 -1.1158 1.8072 0.2477 51341TIP3 H264087 1.879 7.087 11.919 2.1382 -0.2332 2.1296 51342TIP3 OH264088 11.002 8.658 11.188 -0.3793 -0.2384 0.0424 51342TIP3 H164089 11.015 8.583 11.130 -1.4646 0.4770 -1.1937 51342TIP3 H264090 11.059 8.727 11.152 -1.6757 0.4725 -0.7350 51343TIP3 OH264091 1.990 9.097 12.744 0.0224 0.3598 0.5064 51343TIP3 H164092 2.058 9.162 12.763 -0.6646 1.3656 -0.3120 51343TIP3 H264093 1.968 9.060 12.829 -0.8765 2.5531 1.3087 51344TIP3 OH264094 3.370 4.777 12.537 0.0893 -0.2401 0.2943 51344TIP3 H164095 3.413 4.698 12.504 -1.9156 -0.7786 -1.2660 51344TIP3 H264096 3.398 4.846 12.477 0.1337 -0.2333 0.3233 51345TIP3 OH264097 9.702 2.335 14.616 0.5984 0.5610 -0.0520 51345TIP3 H164098 9.689 2.346 14.710 2.7911 -0.2522 0.4081 51345TIP3 H264099 9.713 2.424 14.583 1.1240 0.7898 0.7046 51346TIP3 OH264100 2.483 6.928 14.023 -0.3065 0.1543 0.0124 51346TIP3 H164101 2.545 6.889 13.961 0.0344 0.5077 0.1248 51346TIP3 H264102 2.410 6.958 13.969 0.0607 0.6049 -0.2390 51347TIP3 OH264103 2.038 9.223 10.900 -0.4768 0.1080 0.2567 51347TIP3 H164104 2.077 9.249 10.984 -1.9101 -1.1643 1.3802 51347TIP3 H264105 2.113 9.214 10.841 0.5172 1.6827 1.1788 51348TIP3 OH264106 10.941 9.435 8.976 0.4215 -0.8589 -0.2491 51348TIP3 H164107 10.911 9.478 9.056 1.6265 1.3165 -0.8737 51348TIP3 H264108 10.978 9.352 9.005 -0.8030 -0.9269 1.1955 51349TIP3 OH264109 5.018 9.562 13.033 -0.3377 0.3007 0.1792 51349TIP3 H164110 5.001 9.509 13.110 0.3663 0.5008 0.4848 51349TIP3 H264111 5.098 9.610 13.055 -1.2046 1.8461 0.1033 51350TIP3 OH264112 4.258 8.813 13.667 -0.3336 -0.0995 -0.5099 51350TIP3 H164113 4.335 8.853 13.627 -0.7916 0.5560 -0.7528 51350TIP3 H264114 4.236 8.739 13.611 1.2753 -1.5087 0.6338 51351TIP3 OH264115 6.182 11.333 11.168 0.1239 0.5226 -0.8470 51351TIP3 H164116 6.193 11.417 11.213 -1.4490 0.7895 -0.8964 51351TIP3 H264117 6.091 11.308 11.186 1.1552 -2.3028 1.0683 51352TIP3 OH264118 0.532 4.190 10.588 -0.3110 -0.2870 -0.3324 51352TIP3 H164119 0.455 4.245 10.601 -0.2072 -0.7388 2.8789 51352TIP3 H264120 0.600 4.251 10.558 -1.7591 0.1311 -3.1412 51353TIP3 OH264121 10.783 7.541 9.670 -0.1153 0.0552 0.2795 51353TIP3 H164122 10.839 7.618 9.684 -1.4178 0.7049 2.2491 51353TIP3 H264123 10.697 7.577 9.649 -0.2620 -0.9166 -0.8991 51354TIP3 OH264124 11.491 2.452 13.451 -0.1041 0.0261 -0.1566 51354TIP3 H164125 11.452 2.470 13.536 0.3831 -2.4525 0.6834 51354TIP3 H264126 11.562 2.389 13.470 -0.1228 -0.7632 -2.3932 51355TIP3 OH264127 6.039 9.215 11.961 -0.1876 0.2601 0.0832 51355TIP3 H164128 6.106 9.185 12.023 0.3785 0.4224 -0.4335 51355TIP3 H264129 6.067 9.302 11.935 -0.7428 0.4325 0.0527 51356TIP3 OH264130 5.558 7.002 11.728 -0.7301 -0.0356 0.3617 51356TIP3 H164131 5.554 6.997 11.633 -0.3130 1.3002 0.2467 51356TIP3 H264132 5.467 6.999 11.756 -0.8939 0.1974 -0.1292 51357TIP3 OH264133 6.088 7.629 12.166 -0.1602 -0.1767 0.2292 51357TIP3 H164134 6.169 7.621 12.217 0.8791 -0.7977 -1.4403 51357TIP3 H264135 6.113 7.683 12.091 -1.4266 -0.0073 -0.0928 51358TIP3 OH264136 2.594 0.890 10.975 0.1349 0.4546 0.7649 51358TIP3 H164137 2.535 0.863 11.045 0.5390 -0.0547 0.9154 51358TIP3 H264138 2.593 0.818 10.912 1.9503 -0.4042 1.6315 51359TIP3 OH264139 6.278 0.760 11.217 0.0878 0.1682 -0.4224 51359TIP3 H164140 6.185 0.778 11.230 0.0935 -0.9622 1.6253 51359TIP3 H264141 6.322 0.842 11.236 -0.4761 0.8469 -1.8796 51360TIP3 OH264142 2.110 0.770 13.157 -0.5603 0.3231 0.1189 51360TIP3 H164143 2.080 0.687 13.120 -1.0935 0.9705 -0.9564 51360TIP3 H264144 2.151 0.816 13.083 -1.6641 1.6605 0.3103 51361TIP3 OH264145 0.359 7.502 13.245 -0.1097 0.0738 -0.0869 51361TIP3 H164146 0.352 7.436 13.176 0.3707 0.0040 -0.0719 51361TIP3 H264147 0.342 7.455 13.326 -0.7613 0.1730 -0.1643 51362TIP3 OH264148 2.224 8.089 11.546 -0.1009 0.1713 -0.4323 51362TIP3 H164149 2.177 8.067 11.466 -1.2068 0.1612 0.2058 51362TIP3 H264150 2.315 8.102 11.518 -0.5087 0.3394 -1.7085 51363TIP3 OH264151 10.161 0.732 10.267 -0.1127 0.1127 0.5934 51363TIP3 H164152 10.155 0.750 10.361 0.9262 1.6426 0.4119 51363TIP3 H264153 10.255 0.718 10.252 -0.5238 -2.5350 0.1508 51364TIP3 OH264154 9.533 11.389 10.938 -0.0558 -0.4050 -0.3657 51364TIP3 H164155 9.472 11.461 10.954 0.5760 -0.2424 1.6061 51364TIP3 H264156 9.478 11.311 10.941 -0.3246 -0.2029 0.6482 51365TIP3 OH264157 9.265 1.250 11.821 -0.0460 0.3290 0.1563 51365TIP3 H164158 9.223 1.242 11.736 -0.1437 -1.6287 0.3389 51365TIP3 H264159 9.351 1.289 11.801 0.3348 -0.9887 -1.0102 51366TIP3 OH264160 5.375 6.584 13.753 0.0846 0.0914 -0.0057 51366TIP3 H164161 5.446 6.589 13.690 0.2182 -2.5328 -0.2049 51366TIP3 H264162 5.297 6.610 13.704 0.5509 0.5901 -0.4917 51367TIP3 OH264163 0.687 10.678 11.743 0.3985 0.1663 0.0307 51367TIP3 H164164 0.741 10.621 11.797 0.1188 0.1531 0.3027 51367TIP3 H264165 0.749 10.731 11.693 0.6713 0.5957 0.8004 51368TIP3 OH264166 4.915 1.998 9.082 -0.3761 0.6042 -0.4240 51368TIP3 H164167 4.963 2.079 9.101 -0.7105 1.0384 -1.3354 51368TIP3 H264168 4.925 1.945 9.160 1.5057 0.7240 -0.5368 51369TIP3 OH264169 8.308 5.830 13.676 0.4737 0.5439 -0.2446 51369TIP3 H164170 8.313 5.793 13.764 1.9646 1.1013 -0.0593 51369TIP3 H264171 8.375 5.783 13.627 0.7709 1.3662 -0.6374 51370TIP3 OH264172 1.035 8.995 11.730 -0.6534 -0.8191 -0.2791 51370TIP3 H164173 1.082 9.077 11.748 0.1262 -1.3686 0.2620 51370TIP3 H264174 0.969 8.989 11.799 -2.3599 0.5459 -1.7220 51371TIP3 OH264175 0.130 10.580 10.100 -0.0541 0.2829 0.3001 51371TIP3 H164176 0.193 10.510 10.084 2.9582 2.7393 0.5651 51371TIP3 H264177 0.132 10.633 10.020 -3.2129 -0.4567 -0.4096 51372TIP3 OH264178 10.901 9.355 10.479 0.1558 0.0724 -0.3880 51372TIP3 H164179 10.959 9.336 10.405 2.3713 -1.3454 1.5514 51372TIP3 H264180 10.841 9.280 10.481 1.2721 -0.8403 0.2717 51373TIP3 OH264181 9.861 10.414 9.328 -0.0293 0.5213 -0.6345 51373TIP3 H164182 9.935 10.356 9.311 0.2059 0.9230 -1.0128 51373TIP3 H264183 9.899 10.502 9.330 -0.4726 0.7198 -0.7011 51374TIP3 OH264184 5.145 9.636 11.258 -0.0411 0.4717 -0.0356 51374TIP3 H164185 5.147 9.618 11.352 -1.7345 -0.0011 -0.0574 51374TIP3 H264186 5.213 9.579 11.221 -1.3214 -1.5797 0.5914 51375TIP3 OH264187 10.867 8.088 12.868 -0.0657 -0.2400 0.4635 51375TIP3 H164188 10.825 8.136 12.797 -0.2108 -1.1482 -0.0915 51375TIP3 H264189 10.955 8.069 12.835 1.0119 2.0383 1.7979 51376TIP3 OH264190 4.339 5.025 12.789 0.1818 0.1224 -0.4901 51376TIP3 H164191 4.325 5.114 12.754 1.0524 -0.2274 -1.7727 51376TIP3 H264192 4.295 4.968 12.726 1.0612 -0.4719 -0.5651 51377TIP3 OH264193 9.438 2.330 8.980 0.0413 0.4798 0.4498 51377TIP3 H164194 9.473 2.400 9.035 -0.8474 1.4808 -0.2168 51377TIP3 H264195 9.488 2.337 8.899 -2.6577 3.0591 -1.1939 51378TIP3 OH264196 2.786 4.624 8.050 -0.2547 -0.1063 -0.3366 51378TIP3 H164197 2.795 4.642 8.143 -0.5717 0.0053 -0.3271 51378TIP3 H264198 2.755 4.706 8.012 0.3890 0.0129 -0.6242 51379TIP3 OH264199 4.936 10.612 10.103 -0.3514 0.2691 0.2242 51379TIP3 H164200 4.883 10.673 10.154 -1.1679 0.5445 -0.9236 51379TIP3 H264201 4.914 10.526 10.139 -0.2853 0.5146 0.8741 51380TIP3 OH264202 6.533 8.688 8.988 -0.5151 -0.5673 -0.0908 51380TIP3 H164203 6.455 8.654 9.032 -0.3436 1.4450 1.9070 51380TIP3 H264204 6.543 8.777 9.021 0.0137 0.9499 -3.7895 51381TIP3 OH264205 10.479 6.558 12.879 -0.1394 -0.4783 0.0400 51381TIP3 H164206 10.528 6.476 12.879 0.4923 -0.1904 -2.4017 51381TIP3 H264207 10.388 6.530 12.885 0.0383 -1.4419 -1.1060 51382TIP3 OH264208 8.635 4.751 14.686 0.4541 0.0401 -0.1653 51382TIP3 H164209 8.548 4.776 14.656 -0.6961 -2.1251 1.1129 51382TIP3 H264210 8.694 4.807 14.637 -1.6554 1.8257 -0.8289 51383TIP3 OH264211 2.137 5.612 14.825 -0.1417 -0.1118 0.0556 51383TIP3 H164212 2.072 5.667 14.868 -0.6949 1.2384 -2.3336 51383TIP3 H264213 2.210 5.609 14.887 -2.4702 -2.0939 3.0811 51384TIP3 OH264214 2.813 6.086 9.088 -0.6765 -0.1759 -0.0316 51384TIP3 H164215 2.823 6.017 9.022 -2.1748 -0.3946 -0.0755 51384TIP3 H264216 2.775 6.160 9.040 1.7606 1.0671 -0.1786 51385TIP3 OH264217 10.705 6.215 7.433 -0.7382 0.0357 0.2619 51385TIP3 H164218 10.750 6.281 7.381 -2.0075 0.8100 0.1119 51385TIP3 H264219 10.772 6.181 7.492 0.5979 -0.4338 -1.4306 51386TIP3 OH264220 1.731 7.999 12.055 -0.3742 0.0375 -0.3297 51386TIP3 H164221 1.650 8.031 12.096 -0.2080 0.2883 -0.1942 51386TIP3 H264222 1.765 8.075 12.007 -0.3487 -0.1382 -0.5846 51387TIP3 OH264223 9.525 8.659 9.183 0.2430 0.6625 -0.4188 51387TIP3 H164224 9.573 8.725 9.234 0.8224 -0.4770 0.5691 51387TIP3 H264225 9.455 8.629 9.242 -0.4715 0.8954 -1.1263 51388TIP3 OH264226 4.923 1.811 12.077 0.1771 0.3365 -0.8971 51388TIP3 H164227 4.993 1.788 12.138 -1.9716 -0.9208 1.2937 51388TIP3 H264228 4.879 1.728 12.058 -1.1312 1.1518 -1.6123 51389TIP3 OH264229 4.498 3.774 9.877 -0.0578 -0.2989 0.0989 51389TIP3 H164230 4.453 3.840 9.931 0.6595 -0.4437 0.8981 51389TIP3 H264231 4.433 3.749 9.811 -1.1103 -0.4000 1.1326 51390TIP3 OH264232 2.156 9.821 8.917 0.3645 0.2357 -0.2272 51390TIP3 H164233 2.220 9.886 8.947 0.9587 0.0149 -0.9763 51390TIP3 H264234 2.141 9.843 8.825 0.0112 -0.2432 -0.2860 51391TIP3 OH264235 4.102 0.363 10.077 0.2777 0.5560 0.0495 51391TIP3 H164236 4.038 0.414 10.126 0.5618 0.7635 0.2034 51391TIP3 H264237 4.078 0.378 9.985 -0.3790 0.0038 0.1154 51392TIP3 OH264238 7.046 7.829 8.658 -0.0331 0.2894 0.3672 51392TIP3 H164239 7.105 7.892 8.618 -1.0979 0.9533 -0.2085 51392TIP3 H264240 6.958 7.858 8.632 -0.5780 -1.1341 0.5215 51393TIP3 OH264241 8.551 9.353 10.254 -0.2011 0.9112 0.0498 51393TIP3 H164242 8.543 9.259 10.237 -0.9747 0.8238 0.8200 51393TIP3 H264243 8.623 9.361 10.317 -0.4034 0.7922 0.2975 51394TIP3 OH264244 5.492 10.712 13.658 0.0004 -0.0205 -0.0423 51394TIP3 H164245 5.472 10.801 13.628 -1.1658 0.3922 1.8108 51394TIP3 H264246 5.448 10.704 13.742 2.5304 -1.3494 1.2671 51395TIP3 OH264247 4.943 3.362 8.899 -0.6562 0.4231 -0.1330 51395TIP3 H164248 4.965 3.277 8.862 1.6213 1.6753 -1.8495 51395TIP3 H264249 4.849 3.371 8.882 -0.5787 -0.9621 -1.5373 51396TIP3 OH264250 11.545 6.118 15.216 0.2259 0.1051 0.1811 51396TIP3 H164251 11.462 6.152 15.251 0.1955 0.0984 0.1144 51396TIP3 H264252 11.587 6.194 15.176 -0.2199 -0.1000 -0.7066 51397TIP3 OH264253 7.050 3.731 12.637 -0.3717 -0.1892 -0.1730 51397TIP3 H164254 7.116 3.794 12.609 0.2539 -1.1128 -0.8682 51397TIP3 H264255 7.031 3.680 12.558 -1.1186 -0.6391 0.2844 51398TIP3 OH264256 1.833 9.621 10.280 -0.1051 0.2762 -0.0667 51398TIP3 H164257 1.918 9.596 10.243 -0.2436 -0.3578 0.0286 51398TIP3 H264258 1.854 9.654 10.367 0.0389 0.0122 0.0021 51399TIP3 OH264259 7.581 7.016 12.657 -0.7310 -0.1390 -0.1898 51399TIP3 H164260 7.667 6.993 12.621 0.1931 3.6161 -0.8393 51399TIP3 H264261 7.518 6.986 12.591 0.3083 -0.6305 -0.9812 51400TIP3 OH264262 8.076 3.303 8.962 -0.4563 0.1334 -0.0304 51400TIP3 H164263 8.044 3.315 8.872 -0.0681 -0.2896 -0.2325 51400TIP3 H264264 8.152 3.360 8.969 0.6268 -1.1751 -0.5843 51401TIP3 OH264265 2.251 4.392 12.360 0.5338 -0.1723 0.2522 51401TIP3 H164266 2.157 4.372 12.354 0.1262 1.3848 0.8629 51401TIP3 H264267 2.258 4.450 12.435 2.2033 -1.2995 1.0151 51402TIP3 OH264268 2.608 4.803 12.239 0.5520 0.2995 0.0012 51402TIP3 H164269 2.665 4.726 12.243 0.7088 0.4568 3.0495 51402TIP3 H264270 2.520 4.766 12.242 0.6005 0.1971 0.2108 51403TIP3 OH264271 6.141 4.046 14.866 -0.1296 0.5113 -0.1072 51403TIP3 H164272 6.116 4.031 14.775 -0.9979 2.6575 -0.2633 51403TIP3 H264273 6.235 4.058 14.864 0.3154 -2.2718 -0.2633 51404TIP3 OH264274 10.445 6.896 11.188 0.3909 -0.1505 -0.1641 51404TIP3 H164275 10.498 6.880 11.266 -1.2091 -0.6797 0.8582 51404TIP3 H264276 10.451 6.815 11.138 -1.0595 -0.9966 0.9651 51405TIP3 OH264277 7.115 9.050 10.388 0.1666 -0.3315 0.2590 51405TIP3 H164278 7.133 8.998 10.309 -1.1456 -1.4115 0.6309 51405TIP3 H264279 7.075 8.988 10.449 0.0684 0.7626 1.3388 51406TIP3 OH264280 3.779 3.268 13.486 -0.5767 -0.8639 -0.2547 51406TIP3 H164281 3.715 3.331 13.519 0.4485 -0.7084 1.5679 51406TIP3 H264282 3.858 3.321 13.469 -0.4458 -1.2898 -1.0249 51407TIP3 OH264283 10.512 2.821 9.105 -0.0826 0.8156 -0.2348 51407TIP3 H164284 10.500 2.891 9.041 -3.3331 1.0379 0.4381 51407TIP3 H264285 10.532 2.743 9.052 -1.1879 1.2941 -1.4008 51408TIP3 OH264286 5.251 0.463 8.769 -0.1387 -0.2072 0.6459 51408TIP3 H164287 5.181 0.527 8.769 1.5640 1.9105 -2.2744 51408TIP3 H264288 5.313 0.494 8.835 -0.0382 0.2811 0.3226 51409TIP3 OH264289 2.163 6.976 7.973 0.4354 -0.3423 -0.2461 51409TIP3 H164290 2.245 7.010 7.937 0.5703 0.1561 0.5063 51409TIP3 H264291 2.129 6.918 7.905 -0.3701 2.1459 -2.1064 51410TIP3 OH264292 2.174 6.174 10.227 0.1913 -0.1833 -0.6109 51410TIP3 H164293 2.152 6.261 10.260 -1.2508 -1.2936 1.5559 51410TIP3 H264294 2.260 6.156 10.264 0.3358 0.1623 -0.7712 51411TIP3 OH264295 0.119 8.714 11.889 -0.0140 0.1252 -0.1755 51411TIP3 H164296 0.082 8.626 11.901 1.5132 -0.4391 0.7452 51411TIP3 H264297 0.055 8.760 11.835 -1.4091 -1.1882 0.2712 51412TIP3 OH264298 10.842 0.561 14.329 -0.0108 -0.3215 -0.6325 51412TIP3 H164299 10.872 0.651 14.314 0.5940 -0.3998 0.0200 51412TIP3 H264300 10.912 0.521 14.381 -0.3590 -1.1173 -0.7585 51413TIP3 OH264301 10.917 5.506 8.911 -0.3943 -0.0524 -0.2658 51413TIP3 H164302 10.873 5.540 8.833 1.5969 0.2053 -1.3563 51413TIP3 H264303 10.929 5.412 8.892 0.7264 0.1441 -0.6426 51414TIP3 OH264304 3.813 0.153 10.390 0.0101 -0.2019 0.0178 51414TIP3 H164305 3.748 0.214 10.354 -0.1824 0.1206 0.8779 51414TIP3 H264306 3.761 0.082 10.427 0.0998 0.3358 1.2214 51415TIP3 OH264307 3.881 6.860 10.406 0.8413 0.0254 0.1552 51415TIP3 H164308 3.912 6.775 10.435 1.0706 0.3215 0.7976 51415TIP3 H264309 3.958 6.903 10.370 0.2264 -1.0199 -2.6560 51416TIP3 OH264310 5.404 2.415 10.619 0.0876 -0.0790 -0.2502 51416TIP3 H164311 5.390 2.322 10.601 -2.4323 0.1818 0.0472 51416TIP3 H264312 5.451 2.417 10.703 0.3411 -1.0528 -0.3600 51417TIP3 OH264313 7.586 4.333 13.923 -0.4777 -0.0841 0.6722 51417TIP3 H164314 7.583 4.407 13.862 -0.5688 -1.7043 -1.3790 51417TIP3 H264315 7.570 4.373 14.009 -0.4682 2.2690 -0.3317 51418TIP3 OH264316 1.513 9.306 8.831 -0.6296 -0.6951 0.0376 51418TIP3 H164317 1.544 9.357 8.756 -0.9184 -0.6249 -0.0350 51418TIP3 H264318 1.577 9.235 8.839 -0.1351 -0.2305 0.2443 51419TIP3 OH264319 4.041 10.725 14.793 -0.0501 0.1259 0.1655 51419TIP3 H164320 4.096 10.729 14.714 -0.4074 2.8546 -0.0438 51419TIP3 H264321 4.104 10.725 14.865 0.2793 -2.3886 -0.0360 51420TIP3 OH264322 5.772 7.911 14.382 0.1831 0.3058 -0.1865 51420TIP3 H164323 5.852 7.929 14.430 -0.0267 -0.1199 0.3355 51420TIP3 H264324 5.801 7.866 14.303 0.4410 -0.2113 0.1887 51421TIP3 OH264325 8.699 8.933 8.198 -0.0338 0.5703 -0.4466 51421TIP3 H164326 8.783 8.976 8.213 0.3514 -0.6636 1.3305 51421TIP3 H264327 8.639 9.004 8.174 0.9994 1.8055 0.4748 51422TIP3 OH264328 9.026 3.440 8.495 0.1474 0.0654 0.1760 51422TIP3 H164329 8.959 3.423 8.561 -1.1459 3.1167 -0.1709 51422TIP3 H264330 9.049 3.532 8.508 2.4971 -0.2359 -1.3370 51423TIP3 OH264331 1.402 7.053 10.763 -0.3237 0.2012 0.5057 51423TIP3 H164332 1.367 7.142 10.769 -0.5749 0.1505 -0.0956 51423TIP3 H264333 1.470 7.058 10.696 -2.1350 -0.5800 -1.5055 51424TIP3 OH264334 7.261 9.904 12.696 -0.4510 0.6930 0.6507 51424TIP3 H164335 7.310 9.983 12.676 -0.9727 0.7986 -0.2464 51424TIP3 H264336 7.325 9.833 12.685 -0.5920 0.7844 -0.9974 51425TIP3 OH264337 7.832 7.449 9.844 0.0577 -0.2078 0.1733 51425TIP3 H164338 7.766 7.465 9.911 1.9602 -0.7496 2.2690 51425TIP3 H264339 7.812 7.512 9.775 -0.9730 1.5221 1.9794 51426TIP3 OH264340 6.977 9.246 8.566 -0.4166 0.6285 -0.0534 51426TIP3 H164341 6.919 9.305 8.518 0.0660 0.0812 -1.3626 51426TIP3 H264342 7.047 9.225 8.504 0.2693 -0.0723 0.9148 51427TIP3 OH264343 4.895 11.101 13.672 0.1030 0.6798 0.3279 51427TIP3 H164344 4.853 11.177 13.633 -3.0312 -1.3452 -0.5982 51427TIP3 H264345 4.838 11.028 13.651 2.9148 -1.9969 1.1831 51428TIP3 OH264346 11.329 3.032 10.498 -0.1430 -0.1993 -0.3463 51428TIP3 H164347 11.312 3.070 10.584 0.3552 0.9721 -0.7454 51428TIP3 H264348 11.303 2.940 10.506 0.2895 -0.2106 1.1712 51429TIP3 OH264349 4.534 3.877 8.559 0.4787 0.1721 -0.5331 51429TIP3 H164350 4.544 3.903 8.467 -1.4776 -0.5222 -0.9930 51429TIP3 H264351 4.585 3.942 8.608 0.6140 1.2529 -2.0250 51430TIP3 OH264352 10.610 4.590 9.148 0.1922 -0.1850 -0.6688 51430TIP3 H164353 10.628 4.579 9.241 -2.5615 -1.7860 -0.1996 51430TIP3 H264354 10.615 4.502 9.112 -0.5423 0.1426 -1.6165 51431TIP3 OH264355 7.319 10.792 8.695 -0.4173 -0.1015 0.4385 51431TIP3 H164356 7.307 10.866 8.636 0.2972 0.5307 1.0589 51431TIP3 H264357 7.380 10.734 8.649 -1.8216 -0.8690 -0.5283 51432TIP3 OH264358 1.529 9.521 13.859 0.2488 0.4605 0.1654 51432TIP3 H164359 1.503 9.532 13.768 -0.7723 -0.9406 0.2627 51432TIP3 H264360 1.592 9.448 13.858 -1.4713 -1.1078 0.8084 51433TIP3 OH264361 11.047 6.435 10.717 -0.3208 0.6348 -0.2121 51433TIP3 H164362 10.958 6.407 10.694 -0.5964 0.9160 0.4562 51433TIP3 H264363 11.090 6.356 10.748 0.5221 -0.0683 -2.9263 51434TIP3 OH264364 3.384 8.517 13.237 0.6145 -0.5225 -0.0949 51434TIP3 H164365 3.379 8.426 13.266 1.0392 -0.5926 -0.2382 51434TIP3 H264366 3.414 8.565 13.315 -0.3466 -0.3822 0.2091 51435TIP3 OH264367 3.091 10.154 13.371 -0.4758 0.1559 -0.4383 51435TIP3 H164368 3.153 10.175 13.301 -0.4300 -1.3184 -0.8874 51435TIP3 H264369 3.061 10.065 13.349 -1.9116 0.4181 0.3792 51436TIP3 OH264370 0.324 1.073 14.379 0.1796 -0.5483 0.1441 51436TIP3 H164371 0.244 1.046 14.333 1.3793 -2.2969 -1.0454 51436TIP3 H264372 0.323 1.021 14.460 -0.2255 -0.0429 0.4667 51437TIP3 OH264373 1.961 1.701 9.544 -0.1180 -0.5653 0.4675 51437TIP3 H164374 1.974 1.662 9.630 -0.4649 -0.3064 0.6377 51437TIP3 H264375 1.961 1.795 9.560 0.3176 -0.4973 0.1141 51438TIP3 OH264376 1.828 8.423 11.458 -0.4916 -0.1109 -0.6974 51438TIP3 H164377 1.909 8.378 11.482 -0.6435 -1.4979 -2.6387 51438TIP3 H264378 1.786 8.442 11.542 -0.0716 -2.9851 0.2704 51439TIP3 OH264379 11.508 6.877 12.921 -0.5240 0.1948 0.2758 51439TIP3 H164380 11.482 6.885 12.829 -0.6085 -0.1084 0.2728 51439TIP3 H264381 11.589 6.927 12.928 0.6574 -1.5398 -0.4541 51440TIP3 OH264382 8.740 8.797 12.470 0.7792 0.1562 0.0249 51440TIP3 H164383 8.773 8.881 12.439 1.0668 0.1992 0.4246 51440TIP3 H264384 8.759 8.798 12.564 -0.7337 0.3498 0.3561 51441TIP3 OH264385 1.142 8.835 12.146 -0.0857 -0.2591 0.1357 51441TIP3 H164386 1.178 8.898 12.208 -1.8023 0.5719 0.3498 51441TIP3 H264387 1.204 8.835 12.074 0.3766 1.0767 0.4921 51442TIP3 OH264388 8.843 1.141 14.477 0.0485 0.6577 -0.2568 51442TIP3 H164389 8.923 1.154 14.427 0.3844 -1.1603 -0.2380 51442TIP3 H264390 8.871 1.105 14.560 -0.8227 -1.0832 -0.6661 51443TIP3 OH264391 7.569 7.060 9.704 0.0089 0.1156 0.4793 51443TIP3 H164392 7.539 7.003 9.776 -0.2084 2.8305 2.7206 51443TIP3 H264393 7.495 7.119 9.688 0.8489 0.9484 -0.4567 51444TIP3 OH264394 1.333 2.610 7.421 0.6869 0.0108 0.1469 51444TIP3 H164395 1.257 2.668 7.410 0.4585 -0.2603 0.3021 51444TIP3 H264396 1.336 2.559 7.340 1.0538 0.4270 -0.1104 51445TIP3 OH264397 4.682 5.505 11.861 0.3251 0.2646 0.2616 51445TIP3 H164398 4.742 5.434 11.885 -1.6779 -2.1469 -1.3225 51445TIP3 H264399 4.597 5.462 11.852 -0.5970 2.3928 -2.9612 51446TIP3 OH264400 10.889 9.382 11.517 0.1985 0.2761 -0.3321 51446TIP3 H164401 10.811 9.330 11.534 -0.3024 1.1399 0.0910 51446TIP3 H264402 10.895 9.386 11.421 -0.6270 0.6928 -0.3772 51447TIP3 OH264403 2.407 0.466 8.800 0.2652 0.2043 0.2707 51447TIP3 H164404 2.420 0.402 8.730 1.8734 -0.5914 1.2463 51447TIP3 H264405 2.331 0.432 8.849 0.5362 -0.4723 0.2392 51448TIP3 OH264406 2.098 4.940 13.392 -0.0063 -0.7121 -0.2708 51448TIP3 H164407 2.095 4.881 13.468 2.7394 -0.6982 -0.0330 51448TIP3 H264408 2.177 4.913 13.344 1.2326 2.5008 -0.3007 51449TIP3 OH264409 3.103 7.103 11.814 0.2086 -0.6276 -0.0020 51449TIP3 H164410 3.041 7.176 11.822 0.6515 -0.3987 1.7786 51449TIP3 H264411 3.086 7.067 11.727 -2.2717 -0.4318 0.3211 51450TIP3 OH264412 0.162 5.260 8.968 0.1506 1.1356 0.3956 51450TIP3 H164413 0.158 5.175 9.012 -1.5468 0.8743 -0.1960 51450TIP3 H264414 0.093 5.312 9.010 0.6271 1.9510 0.1910 51451TIP3 OH264415 11.516 11.153 9.023 0.2718 0.2215 0.6842 51451TIP3 H164416 11.568 11.072 9.024 1.1450 0.6894 -1.6943 51451TIP3 H264417 11.563 11.212 9.083 1.8152 0.2104 -0.4593 51452TIP3 OH264418 7.158 3.013 12.502 0.3743 -0.2944 0.1685 51452TIP3 H164419 7.210 3.074 12.555 -0.4211 1.4094 -0.9226 51452TIP3 H264420 7.116 2.955 12.566 2.3838 -0.7349 1.1446 51453TIP3 OH264421 0.073 8.131 13.594 -0.1281 0.0498 0.1949 51453TIP3 H164422 0.167 8.144 13.582 -0.5147 1.6761 -1.4992 51453TIP3 H264423 0.066 8.063 13.662 2.2591 -1.6939 -1.1682 51454TIP3 OH264424 9.632 10.492 12.834 -0.3323 -0.5731 0.2914 51454TIP3 H164425 9.658 10.415 12.783 1.2602 1.6682 -2.6122 51454TIP3 H264426 9.702 10.501 12.900 -0.2672 -1.3064 0.3359 51455TIP3 OH264427 9.181 11.456 10.995 -0.6747 -0.4468 -0.1333 51455TIP3 H164428 9.118 11.478 10.928 -3.3325 -1.4204 1.8650 51455TIP3 H264429 9.193 11.361 10.987 0.7016 -0.2567 -0.5799 51456TIP3 OH264430 10.244 4.674 11.821 -0.0655 0.0414 -0.2582 51456TIP3 H164431 10.175 4.733 11.853 -0.7805 -0.6510 -0.4744 51456TIP3 H264432 10.231 4.593 11.871 -0.1630 -0.4936 -1.1235 51457TIP3 OH264433 5.902 10.451 9.733 -0.2088 0.1640 -0.5295 51457TIP3 H164434 5.954 10.393 9.678 0.7964 1.4093 -0.9488 51457TIP3 H264435 5.945 10.449 9.819 -0.7110 -0.3834 -0.2799 51458TIP3 OH264436 6.351 2.017 14.548 0.1117 0.6858 -0.0029 51458TIP3 H164437 6.277 1.965 14.517 -0.9556 0.5988 2.4250 51458TIP3 H264438 6.344 2.100 14.500 -1.1046 0.3965 -0.3675 51459TIP3 OH264439 2.603 4.227 13.648 -0.4541 0.6121 0.1260 51459TIP3 H164440 2.681 4.200 13.599 -0.9560 0.6994 -0.7383 51459TIP3 H264441 2.636 4.287 13.715 0.2890 0.2028 0.1351 51460TIP3 OH264442 5.617 8.887 8.202 -0.0711 -0.0641 -0.1364 51460TIP3 H164443 5.530 8.862 8.233 0.3178 -0.3758 0.7284 51460TIP3 H264444 5.614 8.871 8.108 -0.6380 -1.0053 0.0300 51461TIP3 OH264445 5.249 1.475 14.018 -0.0946 0.3455 -0.4149 51461TIP3 H164446 5.232 1.436 14.103 -0.0696 -0.0779 -0.6034 51461TIP3 H264447 5.305 1.412 13.973 1.1789 1.2524 -0.1703 51462TIP3 OH264448 2.098 9.751 10.710 0.1052 -0.4313 0.4258 51462TIP3 H164449 2.049 9.708 10.639 -0.0336 -0.2386 0.4034 51462TIP3 H264450 2.146 9.680 10.752 -0.4516 -0.6773 0.6604 51463TIP3 OH264451 8.038 8.546 10.872 -0.1678 -0.0478 -0.2372 51463TIP3 H164452 8.019 8.518 10.961 0.4818 0.7096 0.1532 51463TIP3 H264453 7.956 8.585 10.841 0.2917 2.0627 0.9882 51464TIP3 OH264454 7.884 3.583 13.881 -0.0856 -0.2128 0.3787 51464TIP3 H164455 7.962 3.527 13.890 0.7643 0.8983 0.2402 51464TIP3 H264456 7.918 3.672 13.890 -1.5739 0.2528 1.7348 51465TIP3 OH264457 3.156 9.223 11.549 0.2010 -0.3439 0.2814 51465TIP3 H164458 3.138 9.283 11.621 -1.5444 -0.5745 0.0767 51465TIP3 H264459 3.250 9.203 11.558 0.4849 1.2016 1.2464 51466TIP3 OH264460 5.880 3.147 12.036 0.2853 0.1496 1.1979 51466TIP3 H164461 5.960 3.154 12.088 0.2907 -0.3609 1.2670 51466TIP3 H264462 5.829 3.224 12.060 0.1674 -0.2123 2.1702 51467TIP3 OH264463 7.457 11.034 11.298 -0.5992 -0.0723 -0.2177 51467TIP3 H164464 7.502 10.975 11.358 -0.2786 -1.5873 -1.8511 51467TIP3 H264465 7.526 11.093 11.267 -0.4024 -0.3548 -0.3249 51468TIP3 OH264466 0.703 10.713 8.636 0.7925 0.1067 0.3171 51468TIP3 H164467 0.679 10.620 8.637 0.5351 0.1613 -0.5665 51468TIP3 H264468 0.624 10.759 8.664 0.4374 0.1580 -0.7496 51469TIP3 OH264469 11.160 10.426 8.879 0.5863 -0.1858 0.8521 51469TIP3 H164470 11.095 10.375 8.830 -0.5229 -0.1068 2.1637 51469TIP3 H264471 11.215 10.466 8.812 0.3578 -1.6529 -0.2494 51470TIP3 OH264472 0.027 8.454 11.925 0.0146 0.8904 0.7812 51470TIP3 H164473 0.042 8.399 11.848 0.0269 1.3062 0.4814 51470TIP3 H264474 0.062 8.403 11.998 0.0842 0.5289 0.4999 51471TIP3 OH264475 6.388 6.198 14.706 -0.2235 0.2545 -0.3837 51471TIP3 H164476 6.330 6.203 14.630 0.0906 0.3676 -0.6194 51471TIP3 H264477 6.475 6.215 14.671 -0.2785 2.1716 0.2648 51472TIP3 OH264478 1.884 10.121 13.873 -0.1733 0.2500 -0.3928 51472TIP3 H164479 1.961 10.087 13.827 -1.1742 0.0324 -1.9581 51472TIP3 H264480 1.912 10.207 13.906 0.0415 1.3157 -3.0903 51473TIP3 OH264481 8.055 9.098 9.116 -0.1013 0.7310 -0.0125 51473TIP3 H164482 8.007 9.104 9.199 0.7665 1.9097 0.4379 51473TIP3 H264483 8.127 9.037 9.135 -1.3289 -1.0151 -0.6783 51474TIP3 OH264484 3.668 9.300 12.476 -0.1983 0.7861 -0.0968 51474TIP3 H164485 3.579 9.334 12.486 -0.1835 0.3155 2.0948 51474TIP3 H264486 3.721 9.352 12.537 0.8793 0.4569 -0.7133 51475TIP3 OH264487 1.957 7.188 13.527 0.3349 0.6355 -0.0214 51475TIP3 H164488 1.989 7.242 13.455 -1.7068 0.0071 -1.5074 51475TIP3 H264489 1.891 7.243 13.570 -0.1097 0.1708 -0.1018 51476TIP3 OH264490 0.890 1.545 9.472 0.5881 -0.4412 -0.3017 51476TIP3 H164491 0.908 1.612 9.405 -0.4309 -1.0399 -1.2064 51476TIP3 H264492 0.966 1.487 9.469 2.0461 1.2747 1.3080 51477TIP3 OH264493 10.718 8.023 9.657 0.1012 0.1247 -0.1577 51477TIP3 H164494 10.644 7.965 9.677 0.8811 -1.2369 -1.0738 51477TIP3 H264495 10.755 8.043 9.743 -0.7796 0.0847 0.2505 51478TIP3 OH264496 8.352 10.888 10.432 -0.1458 0.1632 -0.0909 51478TIP3 H164497 8.381 10.903 10.522 -0.8276 -2.4265 0.6533 51478TIP3 H264498 8.262 10.922 10.431 -0.6128 -0.9653 0.6540 51479TIP3 OH264499 2.128 10.079 12.458 -0.4117 0.3748 -0.3146 51479TIP3 H164500 2.044 10.034 12.461 -0.0550 -0.2737 0.4609 51479TIP3 H264501 2.192 10.008 12.447 0.2313 0.5705 1.7388 51480TIP3 OH264502 8.910 0.984 10.665 0.3969 -0.2062 -0.4123 51480TIP3 H164503 8.969 0.908 10.667 -0.7878 -1.2078 -1.6600 51480TIP3 H264504 8.843 0.963 10.730 0.0429 -0.2629 -0.7902 51481TIP3 OH264505 9.200 8.288 9.379 -0.1537 -0.3575 -0.1747 51481TIP3 H164506 9.253 8.309 9.302 -0.6748 2.2620 0.0952 51481TIP3 H264507 9.220 8.356 9.442 -0.7445 -1.6954 1.5406 51482TIP3 OH264508 7.482 10.904 14.905 0.2934 -0.0133 -0.7950 51482TIP3 H164509 7.544 10.974 14.889 0.8598 -0.4372 -0.4904 51482TIP3 H264510 7.439 10.927 14.988 -0.2967 0.5143 -1.2395 51483TIP3 OH264511 5.289 7.803 9.220 -0.0417 0.2496 -0.2843 51483TIP3 H164512 5.339 7.884 9.226 1.2712 -0.5934 0.9136 51483TIP3 H264513 5.356 7.734 9.217 -1.1039 -0.9029 1.0380 51484TIP3 OH264514 1.110 6.265 10.382 -0.1788 -0.0726 -0.1322 51484TIP3 H164515 1.024 6.259 10.340 -0.2367 0.8717 -0.1654 51484TIP3 H264516 1.089 6.281 10.475 -0.0666 1.7368 -0.3794 51485TIP3 OH264517 0.624 11.126 12.524 -0.1599 0.4003 -0.0216 51485TIP3 H164518 0.589 11.126 12.613 0.9634 -1.5895 0.4776 51485TIP3 H264519 0.626 11.034 12.499 -1.1672 0.9532 -2.4413 51486TIP3 OH264520 1.816 8.313 10.521 0.4002 -0.2858 -0.2301 51486TIP3 H164521 1.859 8.396 10.541 0.3396 0.0889 -1.5096 51486TIP3 H264522 1.777 8.285 10.604 1.0515 0.5860 0.3868 51487TIP3 OH264523 2.244 9.630 11.051 0.5265 -0.6043 -0.2262 51487TIP3 H164524 2.188 9.560 11.085 0.3558 0.3902 1.6738 51487TIP3 H264525 2.183 9.702 11.032 0.9630 -0.1044 0.2357 51488TIP3 OH264526 4.090 4.118 10.986 0.6651 -0.0601 0.3532 51488TIP3 H164527 4.058 4.178 10.918 -0.0746 0.9321 1.5474 51488TIP3 H264528 4.115 4.039 10.938 -1.4187 -0.0180 -0.9073 51489TIP3 OH264529 10.554 9.746 14.617 0.1347 -0.3997 -0.6912 51489TIP3 H164530 10.486 9.737 14.551 -0.9503 -0.1551 0.3561 51489TIP3 H264531 10.514 9.711 14.698 -0.0294 2.8036 0.7556 51490TIP3 OH264532 4.820 0.428 12.166 -0.0482 0.0658 -0.4527 51490TIP3 H164533 4.738 0.392 12.133 0.0977 0.4214 -1.2097 51490TIP3 H264534 4.863 0.354 12.209 -0.3812 -0.3231 -0.7819 51491TIP3 OH264535 7.625 8.771 13.414 -0.4607 -0.1998 0.0639 51491TIP3 H164536 7.694 8.705 13.421 1.9904 2.3145 2.0669 51491TIP3 H264537 7.658 8.832 13.347 -0.6939 1.0023 1.0039 51492TIP3 OH264538 2.921 9.059 11.627 0.0453 -0.6107 -0.0644 51492TIP3 H164539 2.833 9.082 11.596 0.0171 -1.8734 -1.0159 51492TIP3 H264540 2.978 9.123 11.584 -0.3457 -0.1325 0.1123 51493TIP3 OH264541 0.374 1.645 8.131 -0.1570 -0.5952 0.3129 51493TIP3 H164542 0.452 1.633 8.186 -1.6887 -3.6400 2.0788 51493TIP3 H264543 0.316 1.700 8.184 0.8765 2.1943 -1.2553 51494TIP3 OH264544 1.522 7.056 14.580 0.2327 0.0934 -0.0279 51494TIP3 H164545 1.603 7.107 14.586 0.6709 -0.7438 2.8382 51494TIP3 H264546 1.458 7.118 14.545 1.5923 1.4730 -0.1994 51495TIP3 OH264547 2.852 8.668 12.861 -0.5821 -0.7233 0.4188 51495TIP3 H164548 2.846 8.710 12.776 2.2003 -0.0964 0.4327 51495TIP3 H264549 2.815 8.581 12.849 -1.1630 -0.2788 -1.1350 51496TIP3 OH264550 10.734 9.945 12.252 0.2247 0.0930 -0.0217 51496TIP3 H164551 10.763 9.960 12.342 -0.6501 0.0728 0.2751 51496TIP3 H264552 10.814 9.942 12.201 0.8001 -0.7414 0.8830 51497TIP3 OH264553 0.404 5.775 14.153 -0.0871 0.1292 0.3918 51497TIP3 H164554 0.452 5.830 14.091 -1.0903 0.0063 -0.5278 51497TIP3 H264555 0.412 5.687 14.117 -0.1427 -0.0374 0.7877 51498TIP3 OH264556 9.435 2.936 8.832 0.1135 0.3145 0.0977 51498TIP3 H164557 9.497 2.924 8.760 -1.3703 0.9469 -1.3546 51498TIP3 H264558 9.479 2.897 8.908 1.3198 -1.3198 -1.3476 51499TIP3 OH264559 4.776 11.464 8.643 0.2510 -0.0553 -0.3621 51499TIP3 H164560 4.704 11.486 8.583 -0.4614 3.2198 1.4263 51499TIP3 H264561 4.734 11.415 8.714 0.5437 -1.3347 -1.0400 51500TIP3 OH264562 1.706 0.750 9.405 0.0841 -0.6223 -0.4418 51500TIP3 H164563 1.749 0.665 9.399 2.8500 0.4321 1.7596 51500TIP3 H264564 1.662 0.749 9.490 -1.0397 -0.2857 -0.9983 51501TIP3 OH264565 8.232 10.162 10.432 0.1520 0.3476 0.3814 51501TIP3 H164566 8.316 10.199 10.406 -0.4015 0.2577 -1.7691 51501TIP3 H264567 8.171 10.237 10.432 0.2213 0.4419 2.0768 51502TIP3 OH264568 4.854 1.100 10.126 -0.5654 -0.3509 -0.0678 51502TIP3 H164569 4.819 1.015 10.153 -0.2124 -1.3456 -2.4833 51502TIP3 H264570 4.949 1.092 10.138 -0.6503 0.3197 1.2081 51503TIP3 OH264571 8.015 2.673 14.844 -0.1915 -0.7661 0.0286 51503TIP3 H164572 7.936 2.625 14.868 -0.2820 -1.1174 -0.9081 51503TIP3 H264573 8.076 2.606 14.814 -1.5775 -0.2664 -4.8937 51504TIP3 OH264574 3.554 8.351 13.070 0.3136 -0.6012 -0.1486 51504TIP3 H164575 3.619 8.407 13.027 0.2204 -1.4919 -1.5268 51504TIP3 H264576 3.496 8.411 13.117 1.8944 0.2372 0.8022 51505TIP3 OH264577 6.559 0.174 9.620 -0.1354 0.0670 0.0085 51505TIP3 H164578 6.547 0.079 9.618 1.1694 -0.1036 -1.3879 51505TIP3 H264579 6.540 0.203 9.530 4.3971 0.3880 -1.0688 51506TIP3 OH264580 3.929 10.029 13.282 0.5782 0.9664 0.1354 51506TIP3 H164581 3.889 9.961 13.336 -1.4945 1.2499 -0.9677 51506TIP3 H264582 3.953 10.098 13.344 -2.0205 1.4205 0.7637 51507TIP3 OH264583 4.835 9.409 13.743 -0.1886 0.0179 0.3185 51507TIP3 H164584 4.844 9.503 13.753 1.6708 -0.0689 -0.2033 51507TIP3 H264585 4.874 9.372 13.822 0.5801 -0.3355 -0.2175 51508TIP3 OH264586 10.124 8.698 8.483 0.6501 0.3151 0.1592 51508TIP3 H164587 10.067 8.748 8.541 1.2303 -0.1733 1.1757 51508TIP3 H264588 10.167 8.764 8.429 1.0994 0.8952 1.1972 51509TIP3 OH264589 6.384 2.233 9.235 -0.3172 0.1519 0.3156 51509TIP3 H164590 6.364 2.150 9.278 -1.8863 1.1119 1.5663 51509TIP3 H264591 6.470 2.258 9.270 1.1321 -1.8103 -1.5740 51510TIP3 OH264592 2.140 6.780 8.784 -0.0009 -0.3221 0.2922 51510TIP3 H164593 2.124 6.707 8.724 2.6106 -1.7590 1.1921 51510TIP3 H264594 2.070 6.773 8.849 -0.0038 -1.8576 0.1669 51511TIP3 OH264595 2.839 2.645 13.002 -0.6221 -0.2955 -0.0586 51511TIP3 H164596 2.806 2.734 13.015 -2.1993 -0.8733 0.1132 51511TIP3 H264597 2.797 2.615 12.922 -0.3824 -1.0277 0.0864 51512TIP3 OH264598 5.525 9.293 13.042 -0.0966 -0.0812 0.3816 51512TIP3 H164599 5.548 9.371 13.092 -0.2860 -0.8871 1.7840 51512TIP3 H264600 5.538 9.318 12.950 -0.3984 1.6632 0.7813 51513TIP3 OH264601 6.867 8.539 15.382 0.5407 -0.0236 0.4946 51513TIP3 H164602 6.776 8.511 15.396 0.4610 -0.4572 -0.7083 51513TIP3 H264603 6.901 8.477 15.317 0.8894 1.6736 -1.0199 51514TIP3 OH264604 11.516 10.694 12.895 -0.0639 -0.0137 -0.2348 51514TIP3 H164605 11.450 10.699 12.826 -0.1959 -0.2717 -0.1304 51514TIP3 H264606 11.523 10.783 12.929 0.2571 0.1948 -0.8143 51515TIP3 OH264607 9.486 5.188 13.658 -0.2674 0.2797 -0.3130 51515TIP3 H164608 9.394 5.213 13.664 -0.5108 -0.8389 0.9934 51515TIP3 H264609 9.497 5.157 13.568 -0.7294 1.9798 -0.9897 51516TIP3 OH264610 5.252 0.449 10.340 -0.2691 0.1728 -0.1872 51516TIP3 H164611 5.175 0.417 10.294 1.1991 -2.7323 -0.8391 51516TIP3 H264612 5.222 0.460 10.431 -1.7718 0.4679 -0.6926 51517TIP3 OH264613 0.866 8.242 14.452 0.1458 -0.2979 -0.3964 51517TIP3 H164614 0.920 8.191 14.512 -1.4639 -1.4433 0.1454 51517TIP3 H264615 0.821 8.306 14.508 0.5110 0.3008 -0.7695 51518TIP3 OH264616 1.128 5.123 8.270 -0.0231 -0.4635 0.3867 51518TIP3 H164617 1.046 5.087 8.305 0.7907 -0.6164 2.2949 51518TIP3 H264618 1.156 5.186 8.336 0.7910 0.4935 -0.8335 51519TIP3 OH264619 6.628 6.043 8.868 -0.1752 -0.3938 0.4400 51519TIP3 H164620 6.644 6.013 8.779 -1.5962 0.1065 -0.0122 51519TIP3 H264621 6.680 6.123 8.875 -1.1371 0.3403 -0.4442 51520TIP3 OH264622 1.086 6.872 14.256 -0.1604 0.3458 0.3666 51520TIP3 H164623 1.151 6.940 14.274 1.5004 -1.2475 0.6943 51520TIP3 H264624 1.006 6.920 14.235 1.8320 2.5607 -3.2953 51521TIP3 OH264625 5.523 4.979 14.612 0.2583 -0.2224 -0.2953 51521TIP3 H164626 5.553 4.943 14.529 1.9109 -0.4646 0.3861 51521TIP3 H264627 5.603 4.997 14.662 -0.6629 0.6846 0.9342 51522TIP3 OH264628 8.888 6.723 9.385 -0.3748 -0.6708 0.0529 51522TIP3 H164629 8.861 6.634 9.363 0.5238 -1.2508 1.1469 51522TIP3 H264630 8.860 6.734 9.476 -2.3776 0.9721 -0.6752 51523TIP3 OH264631 1.271 6.304 14.970 -0.1354 -0.4768 0.1991 51523TIP3 H164632 1.301 6.367 14.904 -1.7329 -0.2988 -0.4058 51523TIP3 H264633 1.212 6.246 14.922 -0.3635 -1.0996 1.2102 51524TIP3 OH264634 7.891 8.169 12.044 0.3700 -0.0303 0.1150 51524TIP3 H164635 7.810 8.128 12.073 0.8377 -1.3220 -0.3245 51524TIP3 H264636 7.947 8.172 12.122 0.6811 -1.1340 -0.0479 51525TIP3 OH264637 6.864 5.424 13.697 -0.3195 0.0361 0.9862 51525TIP3 H164638 6.809 5.347 13.713 -1.7287 0.3933 -1.5231 51525TIP3 H264639 6.952 5.389 13.684 -0.8346 -1.1143 0.4535 51526TIP3 OH264640 7.713 8.306 11.266 -0.2053 0.2322 0.3433 51526TIP3 H164641 7.760 8.283 11.185 -0.2464 -0.0473 0.3995 51526TIP3 H264642 7.682 8.395 11.251 0.5363 0.5112 0.3880 51527TIP3 OH264643 2.603 10.597 9.552 -0.4656 0.0097 0.4000 51527TIP3 H164644 2.603 10.621 9.645 -0.1255 -1.0236 0.6889 51527TIP3 H264645 2.585 10.679 9.506 0.4096 0.7571 1.3270 51528TIP3 OH264646 2.037 2.028 10.690 -0.1958 0.1803 0.1263 51528TIP3 H164647 2.001 2.093 10.630 0.7547 -0.8564 -1.6468 51528TIP3 H264648 1.961 1.993 10.735 -1.1927 -0.2850 -1.7958 51529TIP3 OH264649 3.852 2.257 10.654 0.0111 -0.1891 0.2509 51529TIP3 H164650 3.761 2.237 10.634 -0.1768 -0.3242 1.1703 51529TIP3 H264651 3.902 2.186 10.614 -0.4366 -1.0313 1.1477 51530TIP3 OH264652 8.446 8.644 14.430 -0.0158 -0.1742 -0.0895 51530TIP3 H164653 8.422 8.702 14.358 3.5935 0.7443 -0.7119 51530TIP3 H264654 8.456 8.558 14.390 1.7071 0.2803 -0.7186 51531TIP3 OH264655 7.385 8.221 8.692 0.1086 0.6278 0.2126 51531TIP3 H164656 7.384 8.281 8.617 1.0806 0.6569 0.2118 51531TIP3 H264657 7.477 8.218 8.719 0.1936 -1.2953 -0.1450 51532TIP3 OH264658 2.921 2.194 7.737 0.0969 0.0170 -0.2427 51532TIP3 H164659 2.869 2.126 7.693 0.9646 -0.4026 -0.6484 51532TIP3 H264660 3.010 2.181 7.703 0.3247 1.1928 -0.1204 51533TIP3 OH264661 3.202 1.925 7.611 0.3943 -0.5077 -0.3133 51533TIP3 H164662 3.136 1.885 7.554 0.4359 0.1944 -0.8752 51533TIP3 H264663 3.222 2.009 7.568 -0.3013 0.5079 1.2670 51534TIP3 OH264664 5.811 10.099 8.034 -0.7324 -0.0882 -0.2529 51534TIP3 H164665 5.864 10.082 8.113 -2.3774 -0.1418 0.8939 51534TIP3 H264666 5.812 10.016 7.986 1.7215 0.4443 -1.2411 51535TIP3 OH264667 2.239 10.857 11.901 0.2801 0.1899 0.2504 51535TIP3 H164668 2.247 10.773 11.947 0.4749 -0.0932 -0.2949 51535TIP3 H264669 2.329 10.879 11.876 0.1290 0.1547 -0.3265 51536TIP3 OH264670 6.249 0.920 10.481 0.0514 -0.0346 -0.4982 51536TIP3 H164671 6.329 0.879 10.448 1.7505 2.4083 0.2898 51536TIP3 H264672 6.280 0.994 10.533 -2.6320 -0.9554 2.7368 51537TIP3 OH264673 0.877 2.810 8.946 -0.0374 0.4705 0.3234 51537TIP3 H164674 0.813 2.791 8.878 1.0595 0.0389 -0.6265 51537TIP3 H264675 0.885 2.906 8.945 1.3068 0.4062 -1.5049 51538TIP3 OH264676 11.419 7.316 12.341 0.1448 0.0127 -0.4358 51538TIP3 H164677 11.486 7.333 12.407 0.2821 -0.9164 -0.3233 51538TIP3 H264678 11.365 7.395 12.340 -0.5653 -0.4028 1.6230 51539TIP3 OH264679 10.807 1.816 7.635 0.2196 -0.7191 -0.0352 51539TIP3 H164680 10.814 1.896 7.584 0.8480 -0.7190 0.0420 51539TIP3 H264681 10.868 1.755 7.592 0.7511 -0.7180 0.7024 51540TIP3 OH264682 2.057 7.552 8.990 -0.1075 0.6456 -0.1026 51540TIP3 H164683 1.997 7.536 8.918 0.0222 -0.9578 0.1174 51540TIP3 H264684 2.106 7.471 8.999 1.2228 1.4820 0.5490 51541TIP3 OH264685 0.906 10.693 14.899 0.2838 0.4152 0.3871 51541TIP3 H164686 0.912 10.643 14.817 1.2468 2.7957 -1.1068 51541TIP3 H264687 0.861 10.634 14.960 -0.9245 -1.2837 -1.9816 51542TIP3 OH264688 4.177 5.134 12.518 1.0106 -0.3278 -0.2125 51542TIP3 H164689 4.126 5.211 12.492 1.3009 0.5836 1.7227 51542TIP3 H264690 4.174 5.077 12.441 -2.5025 -0.1303 -0.3898 51543TIP3 OH264691 10.451 5.521 13.940 0.1644 -0.4365 0.4324 51543TIP3 H164692 10.494 5.446 13.982 2.2105 -0.4393 -1.4590 51543TIP3 H264693 10.428 5.490 13.853 1.7973 1.2704 -0.6998 51544TIP3 OH264694 4.337 0.849 12.168 -0.4661 -0.0100 -0.0462 51544TIP3 H164695 4.245 0.845 12.196 -0.9581 -0.9671 -1.6240 51544TIP3 H264696 4.336 0.906 12.091 0.0665 -0.7482 -0.6276 51545TIP3 OH264697 9.539 0.551 9.886 0.2808 0.4208 0.0892 51545TIP3 H164698 9.575 0.462 9.885 0.0737 0.3289 0.4795 51545TIP3 H264699 9.596 0.599 9.946 0.4658 0.5852 -0.2152 51546TIP3 OH264700 0.724 4.048 9.411 -0.3772 0.2575 0.0558 51546TIP3 H164701 0.781 4.084 9.342 -2.1339 3.0102 -0.1245 51546TIP3 H264702 0.781 4.039 9.487 1.1355 -0.8108 -1.1490 51547TIP3 OH264703 4.626 2.600 11.780 -0.4908 -0.7013 -0.0678 51547TIP3 H164704 4.715 2.564 11.775 -0.7841 -1.4468 -0.0781 51547TIP3 H264705 4.586 2.556 11.855 -0.1295 1.3169 1.3978 51548TIP3 OH264706 4.043 2.807 9.043 -0.4115 -0.1225 0.1618 51548TIP3 H164707 4.127 2.761 9.038 -0.0649 0.4001 0.9595 51548TIP3 H264708 4.005 2.777 9.125 -0.6829 0.1803 0.1473 51549TIP3 OH264709 9.873 9.092 14.426 0.2529 -0.5554 0.5563 51549TIP3 H164710 9.941 9.155 14.401 0.4172 -0.7563 0.4975 51549TIP3 H264711 9.829 9.132 14.501 0.1736 -0.2411 0.3461 51550TIP3 OH264712 2.179 3.194 8.238 0.3839 -0.1819 0.0908 51550TIP3 H164713 2.244 3.159 8.298 1.1702 -0.1437 -0.7232 51550TIP3 H264714 2.212 3.173 8.151 -1.1013 -0.9084 -0.3416 51551TIP3 OH264715 5.847 0.081 10.309 0.2168 0.0157 0.4798 51551TIP3 H164716 5.895 -0.001 10.319 -0.0167 -0.3950 -1.4505 51551TIP3 H264717 5.909 0.141 10.268 -0.2385 0.1511 -0.0213 51552TIP3 OH264718 11.412 0.912 13.657 -0.7770 0.0979 0.1899 51552TIP3 H164719 11.459 0.982 13.611 -0.9102 1.9292 2.6385 51552TIP3 H264720 11.371 0.861 13.587 0.5811 1.5354 -1.7797 51553TIP3 OH264721 7.880 6.889 9.044 -0.1391 0.4721 -0.0149 51553TIP3 H164722 7.815 6.890 8.974 -0.8060 -1.2249 0.5242 51553TIP3 H264723 7.959 6.853 9.003 0.0117 1.1281 -0.3068 51554TIP3 OH264724 10.080 10.590 11.193 0.1315 -0.0100 -0.2817 51554TIP3 H164725 10.153 10.598 11.254 -0.4639 -0.5239 0.5213 51554TIP3 H264726 10.053 10.680 11.177 0.4848 0.1442 -0.0270 51555TIP3 OH264727 5.279 11.541 7.873 -0.1645 0.1640 0.2020 51555TIP3 H164728 5.289 11.597 7.949 -0.7875 -1.5856 1.6416 51555TIP3 H264729 5.187 11.514 7.874 -1.2800 3.0127 -3.3727 51556TIP3 OH264730 4.799 3.869 14.908 0.1412 0.3691 0.5442 51556TIP3 H164731 4.738 3.889 14.837 1.2818 -0.0345 -0.5844 51556TIP3 H264732 4.875 3.925 14.890 0.6756 -0.1592 1.1239 51557TIP3 OH264733 4.306 6.113 10.344 0.3129 0.0988 -0.3159 51557TIP3 H164734 4.320 6.081 10.432 0.2124 -1.6855 -0.9115 51557TIP3 H264735 4.383 6.167 10.325 0.3579 0.4597 0.8062 51558TIP3 OH264736 1.421 2.155 10.273 0.2333 -0.7242 -0.5424 51558TIP3 H164737 1.455 2.164 10.362 -0.0238 0.4571 -0.5529 51558TIP3 H264738 1.343 2.210 10.272 0.0250 -1.0278 -1.3922 51559TIP3 OH264739 0.224 10.005 14.000 -0.0896 0.3019 -0.3646 51559TIP3 H164740 0.183 9.941 13.943 -0.5678 -0.2858 0.6136 51559TIP3 H264741 0.314 9.974 14.011 -0.3310 -0.2315 0.1352 51560TIP3 OH264742 8.669 8.489 11.191 -1.5340 0.2740 0.1365 51560TIP3 H164743 8.590 8.543 11.187 -1.8470 -0.2434 -1.0919 51560TIP3 H264744 8.651 8.426 11.261 -2.4677 -0.2141 -0.5291 51561TIP3 OH264745 2.332 10.511 13.428 0.6004 -0.5304 -0.1498 51561TIP3 H164746 2.241 10.481 13.435 0.3514 0.5286 4.8462 51561TIP3 H264747 2.384 10.433 13.446 0.6916 -0.7523 -1.2617 51562TIP3 OH264748 5.093 5.597 8.065 0.3057 0.0142 0.2011 51562TIP3 H164749 5.037 5.635 7.998 -0.7201 -0.1932 0.9297 51562TIP3 H264750 5.081 5.652 8.142 2.5612 1.1103 -0.1334 51563TIP3 OH264751 10.839 9.285 7.745 0.4291 -0.1420 0.6519 51563TIP3 H164752 10.878 9.303 7.831 1.5335 2.5396 -0.2748 51563TIP3 H264753 10.782 9.361 7.728 0.0005 -0.7572 -0.8528 51564TIP3 OH264754 2.743 10.560 12.067 -0.3218 0.1805 0.1492 51564TIP3 H164755 2.708 10.641 12.030 -0.1834 -0.5475 -1.6597 51564TIP3 H264756 2.693 10.548 12.148 -1.3628 1.3132 -0.2791 51565TIP3 OH264757 8.172 4.783 12.326 0.0504 0.4743 0.2755 51565TIP3 H164758 8.244 4.766 12.265 0.3798 1.7883 0.2602 51565TIP3 H264759 8.199 4.739 12.407 0.7984 0.7973 0.2134 51566TIP3 OH264760 6.192 0.069 9.552 -0.5034 -0.5238 0.7121 51566TIP3 H164761 6.208 0.045 9.461 0.3031 1.8108 0.1482 51566TIP3 H264762 6.097 0.081 9.558 -0.7124 -1.9658 0.5661 51567TIP3 OH264763 5.343 4.080 12.043 -0.0622 -0.0266 -0.1575 51567TIP3 H164764 5.389 4.109 11.964 2.8624 -0.0942 1.4104 51567TIP3 H264765 5.336 4.158 12.097 0.4233 -0.5226 0.6382 51568TIP3 OH264766 6.863 6.185 9.247 0.4004 0.1742 -0.0899 51568TIP3 H164767 6.949 6.157 9.215 -0.4079 -1.3510 -1.0648 51568TIP3 H264768 6.810 6.105 9.243 -0.8377 0.8956 1.2947 51569TIP3 OH264769 8.278 10.479 9.859 -0.3390 0.6059 -0.6664 51569TIP3 H164770 8.184 10.492 9.843 -0.4690 -0.3726 -0.7746 51569TIP3 H264771 8.295 10.525 9.941 -1.1262 0.0322 -0.1637 51570TIP3 OH264772 2.639 9.380 9.120 -0.0744 0.0425 0.6966 51570TIP3 H164773 2.664 9.289 9.137 1.4610 0.4341 0.6604 51570TIP3 H264774 2.594 9.377 9.036 1.2597 -0.5156 -0.0312 51571TIP3 OH264775 6.116 8.062 12.114 -0.2169 -0.1521 -0.1302 51571TIP3 H164776 6.161 7.982 12.143 -0.8580 -0.5041 -0.0892 51571TIP3 H264777 6.153 8.131 12.169 -0.2907 -0.5634 0.4503 51572TIP3 OH264778 5.251 2.515 14.299 -0.4481 0.0079 0.1042 51572TIP3 H164779 5.188 2.459 14.345 0.6759 -1.2156 0.2235 51572TIP3 H264780 5.227 2.506 14.207 -0.3441 -0.6060 0.1326 51573TIP3 OH264781 1.085 2.652 9.307 0.2257 0.3662 0.1250 51573TIP3 H164782 1.147 2.710 9.262 1.0465 -0.2997 0.3554 51573TIP3 H264783 1.068 2.695 9.391 -1.2018 1.5439 -0.7344 51574TIP3 OH264784 7.743 9.590 13.586 -0.1553 -0.4649 0.0734 51574TIP3 H164785 7.705 9.671 13.620 0.1939 -0.4946 0.5490 51574TIP3 H264786 7.671 9.527 13.589 -0.5023 -0.1110 -0.5508 51575TIP3 OH264787 0.078 7.545 11.321 -0.0020 -0.2092 0.0629 51575TIP3 H164788 0.164 7.552 11.279 -0.7139 -0.8359 -1.6103 51575TIP3 H264789 0.088 7.591 11.404 2.3558 -1.4575 0.5854 51576TIP3 OH264790 9.658 0.648 10.112 0.4640 0.1356 0.0282 51576TIP3 H164791 9.587 0.585 10.124 -0.7469 1.2310 -1.1236 51576TIP3 H264792 9.701 0.652 10.198 -0.0636 -1.4597 0.4135 51577TIP3 OH264793 4.664 8.039 13.957 -0.0278 -0.0963 0.2746 51577TIP3 H164794 4.661 7.973 14.026 -1.8482 0.1275 0.4591 51577TIP3 H264795 4.680 8.121 14.003 1.1731 -0.2464 0.1541 51578TIP3 OH264796 6.436 5.035 14.266 -0.2025 0.2998 -0.1077 51578TIP3 H164797 6.382 4.974 14.316 -0.1439 -1.1619 -1.7065 51578TIP3 H264798 6.477 5.091 14.332 -1.0906 -0.7085 1.3562 51579TIP3 OH264799 5.330 6.029 8.659 -0.5771 -0.0221 0.5566 51579TIP3 H164800 5.360 5.953 8.609 0.8673 1.1409 -0.4375 51579TIP3 H264801 5.331 6.101 8.596 0.4248 1.3103 2.0125 51580TIP3 OH264802 9.381 3.236 12.476 -0.4121 0.4956 -0.3316 51580TIP3 H164803 9.320 3.163 12.485 0.9629 -0.7057 -0.4364 51580TIP3 H264804 9.461 3.206 12.519 -0.2039 2.4334 0.7210 51581TIP3 OH264805 0.518 4.040 11.287 -0.3516 -0.3585 -0.3184 51581TIP3 H164806 0.594 4.079 11.332 -0.4390 -0.8558 0.2772 51581TIP3 H264807 0.505 3.957 11.332 -0.1896 -1.0650 -1.5563 51582TIP3 OH264808 8.663 10.906 11.972 -0.0209 0.1212 0.2537 51582TIP3 H164809 8.638 10.922 12.063 0.6385 0.5784 0.3537 51582TIP3 H264810 8.758 10.910 11.972 0.0805 -1.4807 -0.1531 51583TIP3 OH264811 7.873 8.682 14.789 0.0925 0.0977 -0.0301 51583TIP3 H164812 7.816 8.684 14.712 0.6933 -1.4317 -0.5730 51583TIP3 H264813 7.821 8.720 14.859 -1.0102 0.1764 -0.8624 51584TIP3 OH264814 9.429 11.379 9.289 -0.0250 0.4613 -0.0155 51584TIP3 H164815 9.381 11.457 9.318 0.5509 0.1882 1.8059 51584TIP3 H264816 9.491 11.362 9.360 0.4533 -1.1560 -0.7884 51585TIP3 OH264817 5.163 8.319 13.366 -0.0441 -0.0963 -0.3217 51585TIP3 H164818 5.128 8.242 13.411 -1.1646 0.3779 -0.3482 51585TIP3 H264819 5.162 8.296 13.274 -1.6089 0.3995 -0.4499 51586TIP3 OH264820 10.231 5.511 9.833 -0.8411 0.5203 0.3304 51586TIP3 H164821 10.283 5.550 9.763 0.6911 -0.0701 1.1008 51586TIP3 H264822 10.217 5.420 9.805 1.3429 -0.2596 1.5558 51587TIP3 OH264823 1.554 3.072 10.234 -0.3707 0.3525 1.0022 51587TIP3 H164824 1.480 3.122 10.268 -0.1009 1.0568 0.5823 51587TIP3 H264825 1.554 3.090 10.140 -0.3353 -0.5377 0.8220 51588TIP3 OH264826 11.430 4.251 13.575 0.4975 0.1405 -0.0131 51588TIP3 H164827 11.377 4.180 13.612 -1.0778 1.7649 0.9845 51588TIP3 H264828 11.514 4.243 13.621 -0.1603 -0.1898 1.1939 51589TIP3 OH264829 5.944 0.088 7.607 -0.0236 -0.1126 0.3496 51589TIP3 H164830 6.005 0.029 7.563 -1.2846 -1.1665 -0.0573 51589TIP3 H264831 5.893 0.127 7.535 -1.0101 -0.6192 0.7519 51590TIP3 OH264832 6.490 4.894 10.061 -0.5903 0.0101 -0.5528 51590TIP3 H164833 6.436 4.934 9.992 -0.4467 -0.1955 -0.7822 51590TIP3 H264834 6.570 4.947 10.062 -0.8602 0.4215 -0.0973 51591TIP3 OH264835 6.924 10.580 10.874 0.2293 0.0485 0.0076 51591TIP3 H164836 6.842 10.591 10.923 0.0058 -0.7518 -0.1781 51591TIP3 H264837 6.956 10.493 10.900 -0.2599 -0.7034 -1.7951 51592TIP3 OH264838 10.119 5.808 8.368 -0.2534 0.2761 -0.1197 51592TIP3 H164839 10.078 5.761 8.440 1.2453 -0.8594 0.0488 51592TIP3 H264840 10.100 5.900 8.386 -1.9190 -0.1332 0.4022 51593TIP3 OH264841 10.440 8.770 11.165 -0.8319 -0.1540 -0.3580 51593TIP3 H164842 10.502 8.708 11.126 -1.2563 -0.7774 -0.0493 51593TIP3 H264843 10.356 8.724 11.163 -0.9398 -0.0286 0.8975 51594TIP3 OH264844 10.734 0.964 12.326 0.1247 -0.1284 -0.0215 51594TIP3 H164845 10.733 1.060 12.321 1.8313 -0.1510 -1.6742 51594TIP3 H264846 10.642 0.939 12.317 -0.3223 1.3473 0.2073 51595TIP3 OH264847 2.174 8.379 10.681 0.2855 -0.0076 -0.5994 51595TIP3 H164848 2.269 8.388 10.673 0.5068 -1.8275 -0.5615 51595TIP3 H264849 2.160 8.349 10.771 -0.5268 2.0367 0.0085 51596TIP3 OH264850 0.293 6.720 7.600 0.4016 -0.0076 -0.3608 51596TIP3 H164851 0.383 6.737 7.570 0.4918 -2.2106 -1.5367 51596TIP3 H264852 0.256 6.662 7.533 -1.9665 0.9431 0.0466 51597TIP3 OH264853 5.130 9.094 11.781 -0.1928 -0.5328 0.7280 51597TIP3 H164854 5.134 9.063 11.690 0.5380 -1.7708 1.1541 51597TIP3 H264855 5.069 9.034 11.824 -0.7223 0.1935 1.0115 51598TIP3 OH264856 5.473 4.161 8.253 -0.1545 -0.1459 -0.4059 51598TIP3 H164857 5.512 4.096 8.310 0.5262 0.8970 0.3572 51598TIP3 H264858 5.512 4.145 8.167 0.6257 -0.2183 -0.0376 51599TIP3 OH264859 7.318 11.303 13.576 0.1574 -0.0064 -0.4666 51599TIP3 H164860 7.276 11.336 13.655 -1.7877 -1.6029 -0.7404 51599TIP3 H264861 7.409 11.290 13.601 -0.2905 0.0703 1.3487 51600TIP3 OH264862 9.931 10.591 10.328 -0.1082 0.0510 -0.3888 51600TIP3 H164863 9.853 10.545 10.356 -0.3034 0.0680 -0.8905 51600TIP3 H264864 10.003 10.550 10.376 -0.2417 -0.9767 -1.0356 51601TIP3 OH264865 3.089 6.388 11.935 0.1356 0.3234 0.4536 51601TIP3 H164866 3.012 6.353 11.978 -0.5659 -0.1849 -1.1400 51601TIP3 H264867 3.085 6.482 11.949 0.4688 0.1028 2.2849 51602TIP3 OH264868 8.039 5.927 8.952 0.0070 0.0332 0.1601 51602TIP3 H164869 7.980 5.858 8.921 0.8033 -0.0178 -1.3436 51602TIP3 H264870 7.981 6.001 8.971 -0.6442 -0.3434 -0.2905 51603TIP3 OH264871 4.742 5.987 10.161 0.1403 0.0017 0.2018 51603TIP3 H164872 4.826 5.941 10.160 0.7919 1.1485 -1.3553 51603TIP3 H264873 4.682 5.928 10.117 -0.0715 -1.0821 1.8300 51604TIP3 OH264874 11.404 2.805 9.102 -0.4660 -0.4716 0.0152 51604TIP3 H164875 11.375 2.873 9.041 -0.0299 0.9556 1.3249 51604TIP3 H264876 11.498 2.819 9.109 -0.5971 -0.1401 1.4984 51605TIP3 OH264877 1.076 9.599 11.019 0.4767 -0.4255 -0.4141 51605TIP3 H164878 0.981 9.605 11.034 0.8106 0.9712 1.5116 51605TIP3 H264879 1.099 9.682 10.976 0.7634 -1.0322 -1.4697 51606TIP3 OH264880 4.104 2.325 11.054 0.2462 0.0410 -0.1790 51606TIP3 H164881 4.154 2.308 11.133 -1.6910 -1.2555 0.8580 51606TIP3 H264882 4.016 2.348 11.085 -0.7748 -1.2191 -1.9241 51607TIP3 OH264883 2.532 1.473 9.819 0.0421 0.5320 0.1324 51607TIP3 H164884 2.539 1.528 9.897 1.2813 1.0684 -0.3263 51607TIP3 H264885 2.576 1.524 9.751 0.2823 -0.5745 -0.5547 51608TIP3 OH264886 6.739 7.305 13.267 -0.3927 0.0945 -0.3721 51608TIP3 H164887 6.808 7.369 13.248 0.6774 -1.0487 -0.4834 51608TIP3 H264888 6.714 7.271 13.181 1.0346 -1.6100 -0.1686 51609TIP3 OH264889 8.967 10.712 10.129 -0.1132 0.0241 0.3883 51609TIP3 H164890 8.922 10.641 10.175 -0.2406 -0.4583 -0.4716 51609TIP3 H264891 8.939 10.704 10.038 1.5638 -0.1784 -0.1421 51610TIP3 OH264892 0.981 6.617 8.432 -0.1024 -0.1765 0.2140 51610TIP3 H164893 1.023 6.540 8.394 0.2395 0.2488 -0.2874 51610TIP3 H264894 0.942 6.586 8.513 0.5527 -0.7415 0.3178 51611TIP3 OH264895 10.047 6.278 13.937 -0.2369 0.3913 -0.6263 51611TIP3 H164896 10.093 6.249 13.858 1.0601 -1.0684 0.6207 51611TIP3 H264897 10.005 6.199 13.972 -0.9074 1.0431 0.0945 51612TIP3 OH264898 10.238 5.005 8.989 0.0558 0.1194 -0.2575 51612TIP3 H164899 10.222 5.064 9.063 1.0471 -1.3997 1.2528 51612TIP3 H264900 10.240 5.062 8.912 -2.1301 1.6340 0.6963 51613TIP3 OH264901 8.417 7.246 13.011 -0.3419 -0.1291 0.3010 51613TIP3 H164902 8.350 7.273 12.949 -0.8083 -0.7040 0.5467 51613TIP3 H264903 8.391 7.286 13.094 -0.2920 -0.2179 0.3598 51614TIP3 OH264904 0.494 4.187 12.429 0.0697 -0.3175 0.1351 51614TIP3 H164905 0.554 4.113 12.437 -0.7208 -0.9310 0.5799 51614TIP3 H264906 0.433 4.175 12.502 0.6643 1.4668 0.9740 51615TIP3 OH264907 5.434 0.489 11.688 0.5225 -0.3337 -0.5106 51615TIP3 H164908 5.442 0.495 11.783 -0.1523 -3.1903 -0.2015 51615TIP3 H264909 5.517 0.452 11.659 0.5395 0.0805 -1.0138 51616TIP3 OH264910 6.220 2.003 10.351 -0.7653 -0.0561 -0.1721 51616TIP3 H164911 6.124 2.011 10.351 -0.6282 2.6845 0.4407 51616TIP3 H264912 6.249 2.062 10.420 1.3849 -1.2157 0.0098 51617TIP3 OH264913 1.760 5.198 7.626 -0.5898 0.0301 -0.0879 51617TIP3 H164914 1.724 5.124 7.674 -1.5104 -0.3959 -1.3779 51617TIP3 H264915 1.697 5.214 7.556 -0.4198 2.0499 0.1540 51618TIP3 OH264916 9.933 0.091 13.583 0.5689 -0.3623 0.3292 51618TIP3 H164917 9.921 0.005 13.542 -0.7759 0.7994 -1.8582 51618TIP3 H264918 9.858 0.100 13.641 -0.3368 0.0929 -0.8874 51619TIP3 OH264919 9.407 11.259 11.649 -0.1973 0.0992 0.9171 51619TIP3 H164920 9.394 11.268 11.554 -2.0490 -0.1019 1.1173 51619TIP3 H264921 9.475 11.192 11.657 0.2029 0.3310 -0.2647 51620TIP3 OH264922 8.264 10.738 9.413 0.5359 0.1409 0.5418 51620TIP3 H164923 8.273 10.667 9.350 -0.2685 0.4562 0.0562 51620TIP3 H264924 8.190 10.713 9.468 -0.3782 1.0329 -0.2422 51621TIP3 OH264925 8.767 8.319 12.540 -0.4975 -0.2164 -0.1578 51621TIP3 H164926 8.713 8.274 12.605 0.4892 -1.6184 -0.2609 51621TIP3 H264927 8.715 8.315 12.459 -0.2371 -1.6894 -0.2955 51622TIP3 OH264928 4.013 9.047 15.052 0.1253 0.4510 -0.3610 51622TIP3 H164929 3.952 9.119 15.065 -1.4853 -0.3927 -2.6094 51622TIP3 H264930 4.086 9.085 15.003 -0.9423 0.5452 -1.9614 51623TIP3 OH264931 11.461 5.878 15.106 -0.1336 -0.1505 0.0805 51623TIP3 H164932 11.473 5.969 15.133 -1.6210 0.5429 -1.4363 51623TIP3 H264933 11.528 5.830 15.155 0.4909 1.6938 1.1501 51624TIP3 OH264934 9.532 7.531 9.652 0.2813 -0.4489 -0.8068 51624TIP3 H164935 9.465 7.546 9.585 -0.9216 -1.4987 0.1144 51624TIP3 H264936 9.567 7.444 9.632 0.1219 -0.6434 -0.2772 51625TIP3 OH264937 7.624 1.150 10.555 -0.3671 -0.0700 0.5327 51625TIP3 H164938 7.602 1.120 10.643 0.9330 0.6680 1.1222 51625TIP3 H264939 7.700 1.206 10.566 -0.5792 0.5780 -0.9875 51626TIP3 OH264940 0.539 5.967 14.013 0.5712 -0.0919 0.2389 51626TIP3 H164941 0.603 6.038 14.006 -0.5818 0.9145 -0.4958 51626TIP3 H264942 0.588 5.888 13.990 1.1952 0.8651 -1.9630 51627TIP3 OH264943 8.704 2.972 7.867 0.0885 -0.2561 0.4068 51627TIP3 H164944 8.683 2.998 7.777 -0.0072 -2.5444 -0.2783 51627TIP3 H264945 8.718 2.878 7.863 0.5285 -0.3568 2.7335 51628TIP3 OH264946 6.281 6.330 9.458 0.1839 0.2055 0.4433 51628TIP3 H164947 6.210 6.266 9.459 0.3825 -0.0135 0.9125 51628TIP3 H264948 6.240 6.411 9.490 0.4237 -0.2485 2.0169 51629TIP3 OH264949 2.322 2.082 14.453 0.0637 -0.0709 -0.1880 51629TIP3 H164950 2.250 2.139 14.425 0.0379 0.4471 0.8834 51629TIP3 H264951 2.288 1.993 14.445 -1.2224 0.2036 1.6584 51630TIP3 OH264952 9.510 4.036 7.992 -0.2682 -0.1881 0.2746 51630TIP3 H164953 9.529 3.982 8.069 -0.9599 0.7538 1.1479 51630TIP3 H264954 9.551 4.120 8.012 0.1911 -0.1634 -0.7384 51631TIP3 OH264955 1.392 0.584 9.350 0.0063 -0.3213 -0.1787 51631TIP3 H164956 1.314 0.638 9.363 0.3029 -0.0518 0.5564 51631TIP3 H264957 1.362 0.509 9.299 -0.4694 0.3962 -0.9757 51632TIP3 OH264958 7.676 8.137 13.799 -0.3538 0.1992 0.1244 51632TIP3 H164959 7.763 8.095 13.796 0.0348 0.9994 -0.2005 51632TIP3 H264960 7.690 8.222 13.757 -1.0448 0.7896 1.0562 51633TIP3 OH264961 2.473 11.077 12.312 -0.0933 0.0250 0.3955 51633TIP3 H164962 2.424 11.002 12.279 1.3941 -1.1768 0.8037 51633TIP3 H264963 2.517 11.114 12.235 -2.2945 1.7098 -0.1551 51634TIP3 OH264964 10.896 2.030 12.253 0.0813 -0.2158 -0.1218 51634TIP3 H164965 10.809 2.001 12.279 0.2639 -0.8209 -0.1589 51634TIP3 H264966 10.955 1.985 12.314 0.2852 1.4408 0.9556 51635TIP3 OH264967 0.403 7.213 8.698 0.2673 0.4482 0.1860 51635TIP3 H164968 0.430 7.288 8.750 0.4331 1.2804 -1.0540 51635TIP3 H264969 0.482 7.189 8.648 0.2771 -0.6938 0.6941 51636TIP3 OH264970 6.971 2.444 8.238 0.4559 0.2295 -0.5317 51636TIP3 H164971 7.029 2.509 8.197 -2.0289 1.8740 -1.6808 51636TIP3 H264972 6.992 2.362 8.195 0.8273 1.1136 -2.1116 51637TIP3 OH264973 7.643 8.121 8.344 0.0908 -0.3613 0.1548 51637TIP3 H164974 7.694 8.041 8.339 2.4759 1.0287 0.4988 51637TIP3 H264975 7.644 8.155 8.255 -0.7664 -0.6145 0.0428 51638TIP3 OH264976 11.145 10.323 9.155 0.7238 0.1547 -0.0008 51638TIP3 H164977 11.072 10.372 9.192 0.5509 -0.6218 0.7058 51638TIP3 H264978 11.154 10.358 9.066 0.0398 0.8395 0.1852 51639TIP3 OH264979 11.558 6.716 8.678 0.3809 -0.5833 0.2358 51639TIP3 H164980 11.526 6.798 8.716 1.7296 0.2517 -0.3576 51639TIP3 H264981 11.546 6.727 8.584 2.2386 -0.2687 -0.0086 51640TIP3 OH264982 0.955 9.906 7.302 -0.5638 -0.4014 -0.5373 51640TIP3 H164983 0.974 9.989 7.345 0.6178 -0.5233 -0.7889 51640TIP3 H264984 0.927 9.848 7.373 -1.3984 0.1878 -0.3601 51641TIP3 OH264985 8.739 2.024 13.783 0.1440 0.1076 -0.2631 51641TIP3 H164986 8.697 1.949 13.825 -0.1470 0.9422 0.9945 51641TIP3 H264987 8.683 2.098 13.803 0.7191 0.7701 -1.0136 51642TIP3 OH264988 2.381 6.109 10.383 0.3597 0.2343 -0.5166 51642TIP3 H164989 2.429 6.180 10.425 0.4941 -0.4899 0.6032 51642TIP3 H264990 2.449 6.055 10.343 0.5285 -0.7640 1.0265 51643TIP3 OH264991 8.839 6.527 12.938 -0.7051 -0.7453 0.3909 51643TIP3 H164992 8.769 6.580 12.976 0.2621 0.4131 0.6176 51643TIP3 H264993 8.837 6.446 12.988 -0.3237 0.2222 2.0617 51644TIP3 OH264994 5.733 3.680 11.050 0.0832 -0.0326 0.0475 51644TIP3 H164995 5.655 3.723 11.083 -0.4466 -2.2197 1.9328 51644TIP3 H264996 5.786 3.664 11.128 0.6967 -1.8021 -0.6794 51645TIP3 OH264997 11.021 7.924 7.983 0.0804 0.0900 0.3290 51645TIP3 H164998 11.028 7.962 7.896 -0.5016 2.5464 1.2779 51645TIP3 H264999 10.928 7.930 8.005 0.0907 -1.2461 0.8308 51646TIP3 OH265000 10.073 6.408 14.174 0.0074 -0.1256 -0.0405 51646TIP3 H165001 10.168 6.402 14.178 0.0777 -0.7874 -1.8711 51646TIP3 H265002 10.051 6.391 14.082 -1.8863 -0.0663 0.3517 51647TIP3 OH265003 11.134 3.022 12.939 -0.4044 0.0255 -0.2489 51647TIP3 H165004 11.206 2.959 12.928 -0.1239 0.2509 0.2567 51647TIP3 H265005 11.068 2.993 12.876 0.9131 0.9549 -2.1743 51648TIP3 OH265006 9.846 8.104 8.097 -0.0582 -0.6701 -0.2748 51648TIP3 H165007 9.869 8.193 8.072 1.2113 -1.2470 -1.2647 51648TIP3 H265008 9.753 8.109 8.120 0.4924 1.3206 1.8103 51649TIP3 OH265009 6.427 7.040 7.888 -0.0387 0.5536 0.1789 51649TIP3 H165010 6.351 6.982 7.889 0.8908 -0.6857 0.6190 51649TIP3 H265011 6.451 7.049 7.980 -0.4524 2.0743 0.1784 51650TIP3 OH265012 7.860 7.082 14.010 0.2031 0.3230 0.0096 51650TIP3 H165013 7.784 7.046 13.965 -0.9838 0.2667 1.9512 51650TIP3 H265014 7.881 7.017 14.078 0.7806 1.2236 0.7196 51651TIP3 OH265015 0.021 0.454 8.562 -0.2506 -0.1272 -0.1634 51651TIP3 H165016 0.068 0.391 8.616 0.2002 0.7560 0.5119 51651TIP3 H265017 -0.069 0.452 8.596 -0.5581 -1.3029 -0.9878 51652TIP3 OH265018 11.021 6.894 10.608 -0.2245 0.1507 0.2049 51652TIP3 H165019 11.063 6.812 10.634 -0.8566 -0.1821 0.1814 51652TIP3 H265020 11.091 6.943 10.563 -0.3125 -1.1438 -1.4271 51653TIP3 OH265021 1.540 3.148 9.707 0.3336 0.0529 -0.4165 51653TIP3 H165022 1.447 3.143 9.686 -0.0869 -0.3065 1.3835 51653TIP3 H265023 1.582 3.170 9.624 -1.4232 1.0173 -1.1078 51654TIP3 OH265024 10.637 10.242 9.476 -0.3394 0.4738 0.6342 51654TIP3 H165025 10.655 10.269 9.567 0.2156 0.1836 0.6164 51654TIP3 H265026 10.621 10.324 9.430 0.5506 0.7346 0.7493 51655TIP3 OH265027 2.708 9.979 7.660 -0.5101 -0.1177 -0.2058 51655TIP3 H165028 2.731 9.912 7.595 1.0276 -0.5666 0.7492 51655TIP3 H265029 2.684 10.055 7.608 -0.8949 -0.9566 -1.3051 51656TIP3 OH265030 10.737 8.994 12.894 0.5352 0.5920 -0.1224 51656TIP3 H165031 10.767 9.028 12.978 0.7873 0.9500 -0.3553 51656TIP3 H265032 10.799 8.925 12.872 1.0802 1.1912 -0.5034 51657TIP3 OH265033 1.464 9.225 9.864 -0.3177 0.0714 -0.1847 51657TIP3 H165034 1.527 9.267 9.806 -0.8030 1.7657 0.4302 51657TIP3 H265035 1.452 9.288 9.935 -1.4234 -0.9550 0.5869 51658TIP3 OH265036 4.482 6.471 8.932 0.1334 -0.1594 0.4121 51658TIP3 H165037 4.459 6.466 9.025 0.4225 1.1460 0.5664 51658TIP3 H265038 4.543 6.544 8.926 -2.8776 2.4743 -1.3737 51659TIP3 OH265039 2.091 6.526 10.842 -0.2977 -0.0060 -0.1972 51659TIP3 H165040 2.011 6.529 10.894 -0.4355 -0.2561 -0.3944 51659TIP3 H265041 2.122 6.436 10.849 -1.5897 -0.7126 -2.4596 51660TIP3 OH265042 0.472 9.392 10.473 0.0758 -0.5750 0.3694 51660TIP3 H165043 0.397 9.445 10.445 0.9345 0.3985 -0.1812 51660TIP3 H265044 0.475 9.319 10.411 0.5859 0.3199 -0.6999 51661TIP3 OH265045 7.591 5.043 13.309 -0.3062 -0.6967 0.1760 51661TIP3 H165046 7.667 4.990 13.330 0.3382 0.1363 0.0043 51661TIP3 H265047 7.525 5.017 13.374 0.6826 -0.2283 1.4137 51662TIP3 OH265048 9.137 10.064 8.453 0.1211 0.4926 -0.1191 51662TIP3 H165049 9.059 10.040 8.503 0.1801 -0.1129 -0.3099 51662TIP3 H265050 9.109 10.138 8.400 -0.8222 -0.7414 -1.4220 51663TIP3 OH265051 11.315 4.743 14.790 -0.0215 0.4300 -0.1149 51663TIP3 H165052 11.367 4.767 14.866 -0.8938 0.1932 0.5630 51663TIP3 H265053 11.378 4.701 14.731 0.7467 1.0106 0.2763 51664TIP3 OH265054 3.301 2.417 13.151 -0.1849 -0.0027 -0.0181 51664TIP3 H165055 3.217 2.446 13.115 0.8012 -0.0383 -2.5689 51664TIP3 H265056 3.335 2.494 13.197 0.2598 1.5246 -2.6753 51665TIP3 OH265057 9.548 9.855 7.836 -0.1551 0.2607 0.6037 51665TIP3 H165058 9.642 9.839 7.851 0.2223 1.6265 -0.1842 51665TIP3 H265059 9.522 9.786 7.775 0.0691 -0.7558 1.6049 51666TIP3 OH265060 9.833 2.358 9.182 -0.0226 0.0518 -0.1958 51666TIP3 H165061 9.758 2.320 9.227 0.7506 -0.8361 0.3848 51666TIP3 H265062 9.828 2.326 9.092 -0.5377 0.2971 -0.2548 51667TIP3 OH265063 11.326 4.425 9.947 -0.6834 0.0400 -0.2064 51667TIP3 H165064 11.267 4.447 10.019 0.6110 0.5516 0.7432 51667TIP3 H265065 11.279 4.359 9.896 -1.7242 -0.1609 0.9745 51668TIP3 OH265066 3.157 9.787 11.951 -0.0131 -0.0624 -0.0009 51668TIP3 H165067 3.191 9.704 11.918 1.3264 -0.1559 1.4944 51668TIP3 H265068 3.098 9.763 12.022 -1.6789 0.1914 -1.2602 51669TIP3 OH265069 4.478 0.401 11.778 -0.4868 -0.2082 0.2776 51669TIP3 H165070 4.414 0.347 11.731 0.7207 -0.8928 -0.6314 51669TIP3 H265071 4.534 0.437 11.710 -0.9701 1.8795 0.9021 51670TIP3 OH265072 10.882 11.163 13.139 -0.8219 -0.4111 0.0206 51670TIP3 H165073 10.820 11.209 13.082 0.6755 1.2356 -0.3890 51670TIP3 H265074 10.882 11.214 13.220 1.0500 0.5390 -0.5286 51671TIP3 OH265075 4.089 10.435 10.873 0.2300 -0.0999 -0.5478 51671TIP3 H165076 4.115 10.521 10.840 -0.4070 -0.1721 -1.2653 51671TIP3 H265077 4.102 10.376 10.799 1.7247 -0.8513 0.2549 51672TIP3 OH265078 0.388 8.947 13.270 0.0988 -0.6568 -0.2708 51672TIP3 H165079 0.444 8.871 13.282 -0.2425 -0.9930 -0.7368 51672TIP3 H265080 0.321 8.938 13.338 2.0916 1.2030 2.1208 51673TIP3 OH265081 6.119 3.357 13.632 0.3927 -0.1701 -0.1081 51673TIP3 H165082 6.069 3.407 13.697 -0.4261 0.2022 -1.0084 51673TIP3 H265083 6.052 3.311 13.581 1.1239 -2.5264 0.9311 51674TIP3 OH265084 0.686 8.320 12.499 -0.2971 0.4617 -0.8848 51674TIP3 H165085 0.721 8.371 12.572 1.3792 -0.1149 -1.2444 51674TIP3 H265086 0.637 8.249 12.541 -0.4690 0.8916 -0.3494 51675TIP3 OH265087 6.602 7.125 9.137 -0.3078 -0.1651 0.0858 51675TIP3 H165088 6.517 7.119 9.092 0.0265 0.9692 -0.7095 51675TIP3 H265089 6.664 7.153 9.070 0.0350 2.5550 1.3944 51676TIP3 OH265090 4.494 0.354 8.165 0.0291 -0.1945 -0.3184 51676TIP3 H165091 4.566 0.385 8.219 0.4511 -2.2833 0.4089 51676TIP3 H265092 4.415 0.388 8.207 0.4843 0.5100 -0.0239 51677TIP3 OH265093 2.005 10.068 13.444 0.2307 0.1130 -0.1112 51677TIP3 H165094 1.958 9.985 13.458 0.8988 -0.2306 0.1403 51677TIP3 H265095 2.013 10.074 13.349 1.7391 -1.0301 -0.1031 51678TIP3 OH265096 1.574 9.093 9.434 0.2431 -0.2304 0.1224 51678TIP3 H165097 1.565 9.184 9.463 -1.3279 -0.4733 0.5001 51678TIP3 H265098 1.668 9.075 9.438 0.3886 0.6759 2.2923 51679TIP3 OH265099 9.664 8.038 11.618 0.1037 -0.0627 0.6097 51679TIP3 H165100 9.699 7.949 11.618 -0.5223 -0.3548 -1.3160 51679TIP3 H265101 9.574 8.028 11.588 0.1055 1.2520 0.1060 51680TIP3 OH265102 5.261 8.122 12.302 -0.0020 -0.5639 0.4787 51680TIP3 H165103 5.329 8.115 12.369 -1.3195 -2.1852 1.7295 51680TIP3 H265104 5.290 8.061 12.234 -0.1497 -1.2130 0.9845 51681TIP3 OH265105 4.974 10.736 9.694 0.0656 -0.3204 -1.0125 51681TIP3 H165106 4.999 10.748 9.602 -3.0626 0.7566 -1.8464 51681TIP3 H265107 4.945 10.822 9.723 0.8032 -0.6910 0.9857 51682TIP3 OH265108 0.827 9.895 9.330 0.0749 -0.0565 -0.7390 51682TIP3 H165109 0.800 9.803 9.330 -0.5171 0.1055 0.4236 51682TIP3 H265110 0.915 9.894 9.368 0.9776 -0.3505 -2.6839 51683TIP3 OH265111 0.727 10.810 12.017 -0.2790 0.1763 0.1932 51683TIP3 H165112 0.739 10.831 11.925 1.4647 0.2145 0.3917 51683TIP3 H265113 0.730 10.894 12.062 0.8101 0.0126 0.4475 51684TIP3 OH265114 7.696 3.222 9.620 -0.1130 0.4048 -0.3715 51684TIP3 H165115 7.734 3.135 9.624 -1.3491 -0.2983 -2.4424 51684TIP3 H265116 7.747 3.268 9.553 0.9256 1.5127 1.1325 51685TIP3 OH265117 5.335 8.388 14.718 -0.2300 0.3792 -0.2391 51685TIP3 H165118 5.354 8.436 14.638 -1.4885 1.6329 0.1828 51685TIP3 H265119 5.388 8.431 14.785 1.5458 -1.2512 -0.5034 51686TIP3 OH265120 8.735 11.472 15.130 0.0342 -0.6575 -0.4064 51686TIP3 H165121 8.746 11.532 15.204 1.1572 1.8075 -2.4205 51686TIP3 H265122 8.824 11.452 15.102 -0.3723 -0.6440 -1.7591 51687TIP3 OH265123 5.778 6.374 10.353 -0.7511 -0.2173 -0.1968 51687TIP3 H165124 5.751 6.293 10.310 -0.1450 -0.4018 -0.2457 51687TIP3 H265125 5.861 6.353 10.394 -0.1295 0.6119 -0.9646 51688TIP3 OH265126 5.439 6.379 11.383 -0.0778 -0.1314 0.1726 51688TIP3 H165127 5.396 6.436 11.447 -0.0146 -0.7076 0.7285 51688TIP3 H265128 5.484 6.314 11.435 -1.0594 -1.3674 -0.4697 51689TIP3 OH265129 7.148 11.118 9.227 0.3395 0.1458 0.4241 51689TIP3 H165130 7.151 11.044 9.287 -0.2904 0.1076 0.4088 51689TIP3 H265131 7.240 11.138 9.210 0.5213 -0.9752 0.0061 51690TIP3 OH265132 5.914 1.900 11.252 0.4636 -0.7440 -0.0923 51690TIP3 H165133 5.940 1.832 11.314 2.4927 -0.1897 -0.2740 51690TIP3 H265134 5.916 1.856 11.167 0.1862 -0.8560 -0.0422 51691TIP3 OH265135 5.939 9.487 13.472 0.2291 0.0747 -0.5318 51691TIP3 H165136 5.876 9.425 13.435 -1.2349 0.9599 0.3856 51691TIP3 H265137 5.926 9.479 13.567 -0.0513 1.8142 -0.4025 51692TIP3 OH265138 4.114 8.414 7.103 -0.2029 -0.2927 0.6715 51692TIP3 H165139 4.032 8.451 7.071 -0.5537 -1.0661 0.6766 51692TIP3 H265140 4.154 8.375 7.026 -0.1326 -0.4628 0.7945 51693TIP3 OH265141 5.870 5.733 7.243 -0.4600 0.3164 -0.2107 51693TIP3 H165142 5.905 5.644 7.243 -0.0118 0.4730 1.3403 51693TIP3 H265143 5.775 5.720 7.251 -0.7478 -0.0594 -3.0229 51694TIP3 OH265144 0.821 8.789 13.990 0.6159 -0.3293 -0.2362 51694TIP3 H165145 0.889 8.856 13.995 0.2190 0.2086 -1.6107 51694TIP3 H265146 0.858 8.714 14.036 1.8682 0.1691 -0.3888 51695TIP3 OH265147 3.482 2.289 11.012 -0.2878 -0.1293 0.1771 51695TIP3 H165148 3.548 2.254 10.952 -0.0203 2.0929 -0.9442 51695TIP3 H265149 3.418 2.332 10.954 -0.2414 1.7363 1.4331 51696TIP3 OH265150 9.622 0.892 13.279 -0.0755 -0.1547 -0.2780 51696TIP3 H165151 9.670 0.892 13.363 -1.1698 0.5757 0.3690 51696TIP3 H265152 9.635 0.980 13.245 -0.6278 -0.0729 -0.2851 51697TIP3 OH265153 4.771 2.081 10.390 -0.9896 -0.2051 0.2836 51697TIP3 H165154 4.834 2.105 10.457 -1.3644 1.0717 0.2102 51697TIP3 H265155 4.739 2.165 10.356 -1.2993 -0.8271 -1.0203 51698TIP3 OH265156 2.908 10.243 8.988 -0.3866 0.1944 -0.6420 51698TIP3 H165157 2.987 10.254 9.042 -1.4558 1.1468 0.7950 51698TIP3 H265158 2.929 10.288 8.906 0.5858 0.3590 -0.3135 51699TIP3 OH265159 0.947 6.181 10.097 -0.4282 0.2362 -0.6136 51699TIP3 H165160 0.893 6.234 10.155 -0.7567 0.4358 -1.0916 51699TIP3 H265161 0.884 6.130 10.046 -0.1841 0.7050 -1.4013 51700TIP3 OH265162 6.959 10.212 7.881 0.1997 0.2300 -0.0979 51700TIP3 H165163 6.970 10.235 7.789 -1.4077 -0.7977 -0.5978 51700TIP3 H265164 6.925 10.292 7.922 0.9263 0.6939 -0.3833 51701TIP3 OH265165 8.119 9.639 10.495 -0.3143 -0.3360 -0.2486 51701TIP3 H165166 8.068 9.719 10.505 -0.3318 -0.2624 -0.9543 51701TIP3 H265167 8.176 9.655 10.421 -0.3617 -0.9954 -0.4349 51702TIP3 OH265168 0.423 9.775 12.967 -0.1860 -0.3137 0.1140 51702TIP3 H165169 0.485 9.721 13.016 1.2460 1.0331 -0.1130 51702TIP3 H265170 0.423 9.859 13.015 -1.5152 -0.1496 -0.1480 51703TIP3 OH265171 4.549 2.508 8.991 -0.5293 -0.1298 -0.6189 51703TIP3 H165172 4.570 2.579 9.052 -0.4736 -0.2280 -0.5224 51703TIP3 H265173 4.456 2.521 8.970 -0.8180 -0.6911 0.2732 51704TIP3 OH265174 2.496 1.664 14.603 -0.0495 0.1941 -0.4088 51704TIP3 H165175 2.586 1.681 14.575 -0.0530 1.7350 0.3874 51704TIP3 H265176 2.506 1.628 14.691 -0.2004 -0.3676 -0.6164 51705TIP3 OH265177 10.391 3.952 13.193 -0.6435 -0.1719 -0.1127 51705TIP3 H165178 10.346 3.921 13.115 -0.7807 0.5765 -0.3451 51705TIP3 H265179 10.406 3.874 13.246 0.0020 -0.7923 -1.1674 51706TIP3 OH265180 4.988 9.414 8.722 -0.0923 0.0639 -0.2777 51706TIP3 H165181 5.016 9.471 8.650 0.2594 1.2416 0.7568 51706TIP3 H265182 4.910 9.370 8.689 -0.0871 0.7742 -1.2843 51707TIP3 OH265183 3.253 9.389 10.229 0.0774 0.4883 -0.3007 51707TIP3 H165184 3.245 9.381 10.134 -1.5045 1.3104 -0.2752 51707TIP3 H265185 3.347 9.388 10.245 0.3456 -1.4746 -1.6818 51708TIP3 OH265186 3.999 8.298 10.495 0.1235 -0.5362 0.1563 51708TIP3 H165187 4.071 8.238 10.514 -0.0339 -0.6371 0.4418 51708TIP3 H265188 3.976 8.280 10.403 -0.5031 -1.5434 0.4927 51709TIP3 OH265189 0.956 9.371 7.832 -0.0031 -0.6263 0.0798 51709TIP3 H165190 0.880 9.429 7.832 -0.8606 -1.7258 0.2430 51709TIP3 H265191 0.956 9.332 7.919 0.5299 -0.9156 -0.0481 51710TIP3 OH265192 8.173 6.912 8.893 -0.4478 0.1988 0.3924 51710TIP3 H165193 8.160 6.817 8.896 0.4274 0.0856 0.5948 51710TIP3 H265194 8.090 6.946 8.857 -0.5427 -0.6845 -0.2444 51711TIP3 OH265195 10.057 11.291 9.199 0.0751 0.3318 -0.0167 51711TIP3 H165196 10.080 11.383 9.216 -0.3755 0.5541 -0.5801 51711TIP3 H265197 10.005 11.294 9.119 1.8131 -0.6578 -1.2453 51712TIP3 OH265198 7.896 7.772 12.615 0.8147 -0.3101 0.0274 51712TIP3 H165199 7.841 7.828 12.560 -1.7592 -2.1159 0.5859 51712TIP3 H265200 7.968 7.746 12.558 0.4993 1.2056 -1.1324 51713TIP3 OH265201 3.228 0.802 9.213 -0.1005 -0.5850 0.1206 51713TIP3 H165202 3.222 0.889 9.251 -0.8471 -0.4219 -0.3471 51713TIP3 H265203 3.137 0.777 9.196 0.1535 -1.0682 -0.5881 51714TIP3 OH265204 9.831 5.391 8.261 -0.6079 -0.7160 -0.0171 51714TIP3 H165205 9.795 5.365 8.346 0.8279 -0.2882 0.7509 51714TIP3 H265206 9.820 5.313 8.206 -3.0803 -0.4616 0.0083 51715TIP3 OH265207 10.637 10.434 12.846 0.4026 -0.6099 -0.2503 51715TIP3 H165208 10.553 10.431 12.892 -0.1110 2.7123 -0.7918 51715TIP3 H265209 10.632 10.362 12.783 -1.4916 -1.2482 0.5455 51716TIP3 OH265210 3.529 10.535 9.760 0.4083 -0.8858 -0.6631 51716TIP3 H165211 3.570 10.458 9.721 0.8502 -0.8264 -0.3258 51716TIP3 H265212 3.461 10.560 9.698 -0.1981 -1.9458 -0.4673 51717TIP3 OH265213 9.946 10.973 13.378 0.3533 -0.3180 -0.3993 51717TIP3 H165214 9.949 10.910 13.307 2.2894 -0.3637 -0.3335 51717TIP3 H265215 9.911 10.924 13.453 -2.5693 -0.0377 -1.4463 51718TIP3 OH265216 9.568 5.670 7.342 -0.1314 -1.1208 -0.2888 51718TIP3 H165217 9.613 5.747 7.307 -0.9766 0.2041 1.3363 51718TIP3 H265218 9.507 5.644 7.273 1.1831 -1.2649 -1.4309 51719TIP3 OH265219 9.461 1.605 12.323 0.1442 -0.1679 -0.0280 51719TIP3 H165220 9.456 1.654 12.241 1.2969 -0.2985 -0.1930 51719TIP3 H265221 9.497 1.667 12.386 -1.2061 0.0899 0.5378 51720TIP3 OH265222 11.044 6.581 12.627 0.1595 -0.4064 -0.2284 51720TIP3 H165223 11.086 6.639 12.690 -0.6906 0.1614 -0.1662 51720TIP3 H265224 11.107 6.573 12.556 -0.0335 1.2481 -0.6101 51721TIP3 OH265225 6.449 6.800 13.828 0.2455 0.1949 -0.2398 51721TIP3 H165226 6.379 6.737 13.809 -0.8980 1.6561 -1.1122 51721TIP3 H265227 6.475 6.834 13.742 0.9691 0.7719 0.1900 51722TIP3 OH265228 11.129 10.036 11.922 0.4485 0.5568 -0.0671 51722TIP3 H165229 11.205 10.083 11.956 0.4847 1.1347 -0.9368 51722TIP3 H265230 11.139 10.037 11.827 0.3876 -1.1054 -0.1343 51723TIP3 OH265231 10.837 2.028 9.102 -0.0957 -0.0581 -0.2131 51723TIP3 H165232 10.857 2.039 9.195 1.4513 -1.1132 -0.3737 51723TIP3 H265233 10.901 2.084 9.057 0.2341 -0.7962 -0.6778 51724TIP3 OH265234 7.381 9.675 10.863 0.4550 0.1799 -0.4320 51724TIP3 H165235 7.297 9.702 10.826 -0.6471 -0.9539 1.0975 51724TIP3 H265236 7.428 9.636 10.790 -0.5103 0.4962 -1.2392 51725TIP3 OH265237 2.272 10.980 11.360 -0.5470 0.5822 -0.0529 51725TIP3 H165238 2.305 11.068 11.379 1.1124 0.3607 -1.6043 51725TIP3 H265239 2.180 10.993 11.339 -0.7954 1.6731 1.5694 51726TIP3 OH265240 5.122 8.377 9.930 0.1001 -0.2383 -0.1397 51726TIP3 H165241 5.192 8.422 9.883 -0.8704 -0.4618 -1.8939 51726TIP3 H265242 5.095 8.439 9.998 0.5061 0.7572 -0.8604 51727TIP3 OH265243 5.723 3.314 15.255 0.5053 0.0505 -0.6692 51727TIP3 H165244 5.741 3.353 15.340 0.5707 -1.9654 0.2984 51727TIP3 H265245 5.667 3.378 15.211 0.5151 1.1628 0.8515 51728TIP3 OH265246 9.578 3.354 9.757 -0.6302 0.8501 0.3360 51728TIP3 H165247 9.596 3.395 9.841 0.9652 1.6355 -0.3360 51728TIP3 H265248 9.483 3.346 9.753 -0.7273 0.7846 2.1978 51729TIP3 OH265249 6.062 0.888 12.304 -0.5906 -0.4254 -0.8605 51729TIP3 H165250 6.135 0.826 12.306 0.8535 1.1165 -2.4710 51729TIP3 H265251 6.034 0.889 12.213 -0.2546 1.6047 -0.9822 51730TIP3 OH265252 11.471 10.682 11.376 0.1653 0.4160 0.3022 51730TIP3 H165253 11.452 10.771 11.404 0.6707 0.3848 0.7516 51730TIP3 H265254 11.551 10.688 11.324 -0.2645 0.3378 -0.3968 51731TIP3 OH265255 8.997 4.247 9.486 0.6531 -0.2823 -0.3282 51731TIP3 H165256 9.023 4.333 9.453 -1.0904 1.0901 1.5742 51731TIP3 H265257 9.076 4.213 9.527 1.0654 1.0243 0.0249 51732TIP3 OH265258 3.539 0.499 14.591 -0.2945 0.0119 0.0774 51732TIP3 H165259 3.588 0.516 14.511 -0.2005 0.4000 0.2163 51732TIP3 H265260 3.541 0.582 14.639 0.1955 -0.3943 0.7808 51733TIP3 OH265261 2.983 0.949 9.910 -0.0457 -0.7350 0.0660 51733TIP3 H165262 2.971 0.901 9.828 1.2879 -4.8785 2.0278 51733TIP3 H265263 2.902 0.935 9.959 0.2654 -0.8257 0.5680 51734TIP3 OH265264 5.805 1.392 13.260 0.3531 0.6078 0.0636 51734TIP3 H165265 5.876 1.455 13.267 1.5416 -0.7387 0.7663 51734TIP3 H265266 5.833 1.319 13.315 -0.9551 -0.5295 -0.7227 51735TIP3 OH265267 0.951 9.800 10.214 0.2151 0.4356 -0.0939 51735TIP3 H165268 0.963 9.737 10.143 -0.2998 1.3046 -0.9721 51735TIP3 H265269 0.994 9.760 10.289 -1.4007 -1.6664 -0.2104 51736TIP3 OH265270 5.017 3.203 9.205 0.5115 -0.0836 0.6624 51736TIP3 H165271 5.111 3.207 9.187 0.3558 1.6450 0.0632 51736TIP3 H265272 4.976 3.202 9.118 -0.0525 1.5301 0.8672 51737TIP3 OH265273 3.193 1.702 13.999 -0.0622 0.0802 -0.0039 51737TIP3 H165274 3.242 1.777 14.031 -0.3856 0.4597 -0.3973 51737TIP3 H265275 3.243 1.672 13.922 0.2925 -0.3648 0.3901 51738TIP3 OH265276 4.538 3.200 8.784 0.9314 -0.1598 -0.4689 51738TIP3 H165277 4.563 3.172 8.872 0.5374 -1.2409 -0.6869 51738TIP3 H265278 4.448 3.170 8.774 0.2184 1.7930 -0.4847 51739TIP3 OH265279 8.918 11.249 8.743 0.6582 -0.4402 0.0859 51739TIP3 H165280 8.986 11.202 8.695 1.3290 -0.9062 1.4384 51739TIP3 H265281 8.965 11.293 8.814 -0.3862 -0.3674 0.7525 51740TIP3 OH265282 2.065 0.109 8.723 -0.2695 -0.6598 -0.3099 51740TIP3 H165283 1.973 0.091 8.704 -0.5081 -0.8534 0.9465 51740TIP3 H265284 2.063 0.180 8.787 0.4403 -0.8854 -0.0203 51741TIP3 OH265285 2.065 8.325 13.592 -0.6387 0.2589 -0.0057 51741TIP3 H165286 2.122 8.275 13.534 1.3740 0.2688 1.8373 51741TIP3 H265287 2.057 8.411 13.549 0.2437 0.0526 -0.6150 51742TIP3 OH265288 5.701 4.322 12.607 -0.2638 -0.3757 -0.1084 51742TIP3 H165289 5.642 4.353 12.676 2.6237 1.5901 1.6927 51742TIP3 H265290 5.728 4.402 12.562 0.5736 -1.2916 -1.2685 51743TIP3 OH265291 9.295 3.176 7.554 -0.1232 0.3446 -0.1571 51743TIP3 H165292 9.372 3.172 7.498 0.2807 0.7780 0.3670 51743TIP3 H265293 9.231 3.120 7.509 0.3127 0.3925 -0.8582 51744TIP3 OH265294 3.113 9.360 11.787 0.4818 0.2142 0.0604 51744TIP3 H165295 3.113 9.454 11.771 0.2483 0.1576 -0.2886 51744TIP3 H265296 3.129 9.351 11.881 2.2960 0.5500 -0.1830 51745TIP3 OH265297 10.267 9.806 7.780 -0.5999 -0.1077 0.2474 51745TIP3 H165298 10.243 9.886 7.732 -0.3095 0.8743 1.6807 51745TIP3 H265299 10.194 9.792 7.841 -1.0954 -1.5017 -0.6207 51746TIP3 OH265300 0.197 0.094 13.523 -0.6302 -1.0879 -0.2742 51746TIP3 H165301 0.264 0.161 13.526 -0.7556 -0.9130 -1.0148 51746TIP3 H265302 0.122 0.132 13.568 -1.3169 0.0124 -2.2299 51747TIP3 OH265303 1.769 7.055 12.975 0.5548 -0.3254 -0.0162 51747TIP3 H165304 1.766 7.139 13.019 1.0087 0.3925 -1.3007 51747TIP3 H265305 1.795 6.993 13.043 0.4715 0.6060 0.8829 51748TIP3 OH265306 0.041 8.175 12.025 -0.4313 -0.5610 0.2466 51748TIP3 H165307 0.031 8.204 12.116 -0.7028 0.8645 -0.2191 51748TIP3 H265308 0.135 8.185 12.007 -0.3612 -0.9339 0.3842 51749TIP3 OH265309 1.779 1.472 13.030 0.0727 0.1944 -0.3374 51749TIP3 H165310 1.845 1.533 12.996 1.4089 -1.1122 -0.2049 51749TIP3 H265311 1.746 1.515 13.109 0.1012 1.2760 -0.8858 51750TIP3 OH265312 9.984 7.344 11.361 -0.2814 -0.4677 0.4723 51750TIP3 H165313 10.027 7.259 11.365 1.0023 0.1042 -0.4543 51750TIP3 H265314 9.891 7.323 11.347 0.1857 -1.7085 -1.0437 51751TIP3 OH265315 2.427 6.024 12.140 0.1203 -0.4021 -0.3539 51751TIP3 H165316 2.501 6.002 12.196 1.0903 0.5941 -1.1899 51751TIP3 H265317 2.360 6.056 12.201 0.6638 -0.5816 0.3539 51752TIP3 OH265318 5.109 11.033 8.993 0.0918 -1.0504 -0.5403 51752TIP3 H165319 5.168 10.987 9.053 -0.0385 -0.0409 0.3871 51752TIP3 H265320 5.024 11.033 9.037 0.3113 0.9401 -0.0162 51753TIP3 OH265321 1.646 0.775 13.103 0.8115 0.4062 0.1212 51753TIP3 H165322 1.606 0.792 13.018 -1.1719 1.5519 1.2219 51753TIP3 H265323 1.660 0.862 13.141 0.2463 -0.1104 1.5842 51754TIP3 OH265324 1.838 8.534 9.155 -0.3398 -0.4611 -0.1060 51754TIP3 H165325 1.852 8.440 9.167 0.5345 -0.3016 0.1689 51754TIP3 H265326 1.874 8.554 9.069 0.9036 -0.1032 0.4780 51755TIP3 OH265327 2.342 9.086 14.230 0.4024 -0.6728 0.0349 51755TIP3 H165328 2.429 9.084 14.270 0.6109 -2.9726 -0.3781 51755TIP3 H265329 2.357 9.065 14.138 -0.4030 1.2425 -0.5784 51756TIP3 OH265330 9.224 0.006 8.827 -0.3572 -0.1471 0.1036 51756TIP3 H165331 9.196 0.035 8.741 -1.1408 0.8799 0.6820 51756TIP3 H265332 9.316 0.032 8.832 -0.1851 -0.5940 -0.5667 51757TIP3 OH265333 5.283 7.281 10.776 -0.4307 0.2019 -0.1522 51757TIP3 H165334 5.268 7.232 10.696 0.1428 -1.6173 0.8115 51757TIP3 H265335 5.204 7.335 10.786 -2.6945 -2.9413 0.4084 51758TIP3 OH265336 9.335 9.539 12.480 0.4372 -0.6774 -0.2469 51758TIP3 H165337 9.290 9.455 12.477 -0.9850 0.0125 0.9695 51758TIP3 H265338 9.424 9.519 12.451 0.0425 -2.5315 -0.2961 51759TIP3 OH265339 5.754 8.317 9.552 -0.2202 0.1751 -0.4473 51759TIP3 H165340 5.749 8.367 9.634 -0.2688 -0.3676 -0.1132 51759TIP3 H265341 5.848 8.307 9.536 -0.2105 0.3729 -0.5108 51760TIP3 OH265342 5.437 10.854 14.183 -0.0449 0.2529 0.1206 51760TIP3 H165343 5.423 10.769 14.225 1.0798 -0.7101 -1.3204 51760TIP3 H265344 5.531 10.857 14.167 -0.2286 1.2717 -0.8665 51761TIP3 OH265345 7.851 7.715 11.336 0.6028 -0.2775 0.5453 51761TIP3 H165346 7.863 7.674 11.250 1.0334 -1.0755 0.9686 51761TIP3 H265347 7.857 7.642 11.398 0.2979 0.2873 1.2521 51762TIP3 OH265348 10.863 11.188 10.674 0.1728 0.1428 0.2155 51762TIP3 H165349 10.790 11.216 10.618 -0.1788 2.0341 1.5206 51762TIP3 H265350 10.825 11.125 10.735 -0.0184 -0.0108 -0.0604 51763TIP3 OH265351 8.726 4.326 13.905 0.2303 -0.0788 0.2604 51763TIP3 H165352 8.815 4.362 13.904 0.4615 -0.6295 0.2781 51763TIP3 H265353 8.682 4.369 13.832 0.3839 0.5127 0.5165 51764TIP3 OH265354 7.906 5.161 9.400 -0.1599 0.3903 0.1017 51764TIP3 H165355 7.861 5.227 9.453 0.5607 -0.1719 1.4548 51764TIP3 H265356 7.944 5.101 9.464 0.5670 -0.4253 -1.0694 51765TIP3 OH265357 0.878 5.809 11.243 0.0067 -0.4089 0.2188 51765TIP3 H165358 0.844 5.730 11.202 -2.3220 0.2760 0.6828 51765TIP3 H265359 0.852 5.880 11.184 1.7976 0.0869 -0.0443 51766TIP3 OH265360 4.707 0.124 7.507 -0.4683 -0.1638 -0.5752 51766TIP3 H165361 4.671 0.088 7.426 3.4828 -0.8739 -2.2538 51766TIP3 H265362 4.734 0.213 7.483 0.6153 -0.3344 -0.0696 51767TIP3 OH265363 3.207 0.479 14.599 0.1085 0.0110 0.4022 51767TIP3 H165364 3.112 0.479 14.589 0.0550 1.2228 0.7729 51767TIP3 H265365 3.236 0.403 14.549 -0.7917 1.3534 -2.3641 51768TIP3 OH265366 8.027 5.048 13.513 -0.2187 0.6144 -0.8361 51768TIP3 H165367 7.934 5.029 13.511 0.1487 -1.3705 -1.0607 51768TIP3 H265368 8.039 5.102 13.592 -1.2160 -1.2303 0.6477 51769TIP3 OH265369 9.094 1.459 13.744 0.0114 -0.1584 0.2356 51769TIP3 H165370 9.031 1.404 13.697 -0.6218 0.6453 0.1233 51769TIP3 H265371 9.041 1.526 13.787 0.6592 -0.4162 1.4696 51770TIP3 OH265372 9.694 6.358 9.649 0.6310 0.2694 -0.1576 51770TIP3 H165373 9.599 6.347 9.648 0.3452 2.2903 -0.1491 51770TIP3 H265374 9.722 6.318 9.731 -0.3332 0.4219 0.2580 51771TIP3 OH265375 1.703 9.806 12.386 0.1108 -0.1752 0.2452 51771TIP3 H165376 1.687 9.734 12.446 -0.2295 -0.0590 0.2945 51771TIP3 H265377 1.768 9.861 12.431 0.1099 -0.2664 0.3556 51772TIP3 OH265378 2.749 5.640 12.719 0.3807 0.5963 -0.1415 51772TIP3 H165379 2.729 5.549 12.742 0.7798 0.7510 0.8674 51772TIP3 H265380 2.805 5.633 12.641 -0.4287 0.0291 -0.6866 51773TIP3 OH265381 10.960 10.634 7.481 -0.5519 0.3415 -0.8399 51773TIP3 H165382 11.003 10.549 7.487 -0.8750 0.1206 -1.5750 51773TIP3 H265383 10.962 10.656 7.387 -0.2608 1.2532 -0.6379 51774TIP3 OH265384 0.242 3.796 14.591 0.2770 0.1198 0.1910 51774TIP3 H165385 0.160 3.786 14.544 -0.1776 0.2593 0.9290 51774TIP3 H265386 0.223 3.861 14.659 1.1277 0.4991 0.0797 51775TIP3 OH265387 6.236 4.730 11.808 -0.1115 -0.3526 -0.3678 51775TIP3 H165388 6.317 4.781 11.810 0.5803 -1.4127 -0.5150 51775TIP3 H265389 6.219 4.707 11.899 -0.1115 -0.3212 -0.3605 51776TIP3 OH265390 9.713 4.108 11.891 -0.2025 0.0419 0.0094 51776TIP3 H165391 9.808 4.122 11.885 0.1062 -0.9907 1.6278 51776TIP3 H265392 9.696 4.034 11.833 0.0346 0.0345 -0.0514 51777TIP3 OH265393 2.566 2.111 14.247 0.5927 -0.6219 -0.2647 51777TIP3 H165394 2.473 2.090 14.248 0.3783 0.2686 -0.2439 51777TIP3 H265395 2.603 2.061 14.320 -0.2852 0.7178 1.1760 51778TIP3 OH265396 9.481 8.928 10.419 -0.2680 -0.0441 -0.0189 51778TIP3 H165397 9.458 8.955 10.508 -0.3184 0.5112 -0.1971 51778TIP3 H265398 9.401 8.885 10.386 -0.3414 -0.0030 0.1048 51779TIP3 OH265399 0.888 5.505 11.605 0.1733 0.5094 0.1114 51779TIP3 H165400 0.932 5.533 11.526 -0.0896 1.9409 0.4385 51779TIP3 H265401 0.955 5.458 11.655 1.1179 1.8887 0.2103 51780TIP3 OH265402 8.971 6.632 10.436 0.0780 0.0808 -0.0125 51780TIP3 H165403 8.880 6.639 10.465 -0.4961 2.1649 -1.9932 51780TIP3 H265404 8.966 6.582 10.354 1.1167 -2.1122 1.1867 51781TIP3 OH265405 8.253 0.736 11.751 0.0585 0.3467 0.1261 51781TIP3 H165406 8.182 0.683 11.788 0.1160 -0.1000 -0.3907 51781TIP3 H265407 8.329 0.716 11.806 -0.2751 1.0442 0.8581 51782TIP3 OH265408 11.159 6.691 13.378 -0.0834 -0.1896 -0.3578 51782TIP3 H165409 11.135 6.784 13.381 -0.8669 -0.4237 1.4026 51782TIP3 H265410 11.088 6.650 13.328 0.4034 0.1631 -1.3823 51783TIP3 OH265411 7.960 1.430 11.198 0.1183 -0.5617 -0.9338 51783TIP3 H165412 7.967 1.523 11.220 0.3689 -0.9793 0.9342 51783TIP3 H265413 8.051 1.403 11.182 0.4493 -1.1105 1.5250 51784TIP3 OH265414 1.979 0.876 8.892 -0.3740 -0.6438 0.5555 51784TIP3 H165415 2.062 0.892 8.847 -0.9661 -0.0353 -0.3640 51784TIP3 H265416 2.004 0.829 8.972 0.8237 -0.6916 0.1825 51785TIP3 OH265417 8.141 4.075 7.641 0.2469 -0.1258 0.6332 51785TIP3 H165418 8.135 4.093 7.547 0.0323 -1.5379 0.3558 51785TIP3 H265419 8.201 4.001 7.647 0.6352 0.2538 1.6644 51786TIP3 OH265420 2.221 2.526 13.718 0.1080 0.1330 0.0943 51786TIP3 H165421 2.175 2.582 13.656 -0.0257 0.0744 0.1390 51786TIP3 H265422 2.151 2.482 13.767 0.1697 -1.5049 -1.1979 51787TIP3 OH265423 5.705 1.171 10.819 0.0656 0.4239 0.4176 51787TIP3 H165424 5.644 1.098 10.830 0.8710 -0.1608 1.1460 51787TIP3 H265425 5.678 1.213 10.738 -1.6028 0.4620 0.9481 51788TIP3 OH265426 4.697 5.356 14.610 0.2347 0.0310 0.4778 51788TIP3 H165427 4.618 5.303 14.615 1.7086 -2.2839 0.6900 51788TIP3 H265428 4.694 5.397 14.523 -0.1956 -1.7428 -0.3802 51789TIP3 OH265429 10.113 1.220 12.852 -0.0232 0.7858 0.0067 51789TIP3 H165430 10.025 1.185 12.846 -0.3945 1.8059 -0.9116 51789TIP3 H265431 10.153 1.200 12.767 0.2577 1.2460 0.0226 51790TIP3 OH265432 7.355 6.671 10.241 0.0302 0.5679 -0.1679 51790TIP3 H165433 7.328 6.579 10.245 -3.0401 1.3652 -0.6310 51790TIP3 H265434 7.345 6.703 10.331 1.5590 0.4047 0.0973 51791TIP3 OH265435 3.921 0.417 13.910 0.5602 -0.3767 0.3847 51791TIP3 H165436 3.967 0.333 13.910 1.9917 0.3803 0.6272 51791TIP3 H265437 3.905 0.434 13.817 1.9253 -0.0645 0.1845 51792TIP3 OH265438 3.646 9.749 9.535 -0.2139 -0.3326 -0.0476 51792TIP3 H165439 3.567 9.764 9.484 -1.3600 -0.6365 1.5743 51792TIP3 H265440 3.679 9.665 9.504 -1.4862 -1.0300 0.4335 51793TIP3 OH265441 0.658 10.691 7.299 -0.1452 -0.4808 0.0669 51793TIP3 H165442 0.680 10.753 7.230 0.3414 -0.5966 0.1147 51793TIP3 H265443 0.741 10.677 7.345 -0.0226 -1.9508 -0.5692 51794TIP3 OH265444 3.867 5.445 12.411 0.1618 0.6839 -0.5493 51794TIP3 H165445 3.811 5.370 12.429 2.2353 -0.9555 -0.4658 51794TIP3 H265446 3.829 5.517 12.461 -1.3703 -0.5376 0.1235 51795TIP3 OH265447 10.012 1.488 13.668 -0.3015 0.0002 0.3694 51795TIP3 H165448 10.052 1.574 13.659 -0.7467 0.0752 -1.2026 51795TIP3 H265449 9.917 1.505 13.671 -0.3491 -0.3575 1.3709 51796TIP3 OH265450 0.664 0.428 13.810 0.1192 0.2544 -0.7938 51796TIP3 H165451 0.637 0.458 13.896 -1.0249 1.6347 -1.5857 51796TIP3 H265452 0.757 0.449 13.805 0.0599 0.6995 -0.1139 51797TIP3 OH265453 8.853 9.545 14.200 0.1336 -0.1871 0.2734 51797TIP3 H165454 8.872 9.633 14.168 -1.4798 0.3567 0.6797 51797TIP3 H265455 8.902 9.538 14.282 0.6537 0.1502 -0.0059 51798TIP3 OH265456 3.046 6.442 9.947 -0.3541 0.0105 0.0214 51798TIP3 H165457 3.117 6.466 10.007 0.1729 -0.7660 -0.2874 51798TIP3 H265458 3.005 6.526 9.925 0.8991 0.5631 -0.3327 51799TIP3 OH265459 8.528 0.684 13.412 0.7970 0.4478 -0.4029 51799TIP3 H165460 8.446 0.733 13.402 0.6289 0.2817 0.1124 51799TIP3 H265461 8.583 0.716 13.341 -0.2354 -0.5169 -1.6959 51800TIP3 OH265462 8.807 4.575 15.048 0.5098 0.0846 0.0778 51800TIP3 H165463 8.782 4.559 14.957 0.7840 -0.1514 0.0439 51800TIP3 H265464 8.903 4.570 15.048 0.5585 0.9416 0.2221 51801TIP3 OH265465 9.442 1.980 11.084 -0.6804 0.2863 -0.3955 51801TIP3 H165466 9.486 1.929 11.152 -0.7765 -0.3553 -0.8019 51801TIP3 H265467 9.351 1.985 11.114 -1.3794 -2.3483 -1.7317 51802TIP3 OH265468 6.402 2.465 12.113 0.0906 0.4363 0.1709 51802TIP3 H165469 6.396 2.379 12.156 -1.2828 0.1343 -0.5746 51802TIP3 H265470 6.464 2.514 12.168 1.1941 -1.1326 0.4028 51803TIP3 OH265471 7.387 3.737 14.103 -0.2930 -0.3840 -0.2500 51803TIP3 H165472 7.401 3.659 14.157 -0.6996 1.1296 2.1877 51803TIP3 H265473 7.312 3.781 14.143 1.2183 2.3425 -0.2147 51804TIP3 OH265474 9.662 0.701 11.685 0.0328 0.1382 -0.3062 51804TIP3 H165475 9.663 0.797 11.687 -0.5153 0.1345 0.5403 51804TIP3 H265476 9.706 0.675 11.766 -1.4263 -0.2978 0.3800 51805TIP3 OH265477 4.467 2.118 8.943 0.0168 -0.2591 -0.3768 51805TIP3 H165478 4.507 2.057 8.881 0.5441 -1.4988 1.1232 51805TIP3 H265479 4.535 2.135 9.008 -0.6318 0.7426 0.0669 51806TIP3 OH265480 10.025 6.321 9.168 -0.3312 -0.2392 0.3623 51806TIP3 H165481 10.066 6.397 9.126 -0.1058 -0.2030 0.6444 51806TIP3 H265482 10.028 6.252 9.102 -1.3089 0.2443 -0.2009 51807TIP3 OH265483 8.568 4.282 14.788 -0.0518 0.2567 -0.3844 51807TIP3 H165484 8.614 4.366 14.793 2.5476 -1.1403 2.4705 51807TIP3 H265485 8.627 4.226 14.737 0.9472 -1.1872 2.1758 51808TIP3 OH265486 9.108 10.514 13.636 0.8431 0.6443 0.4134 51808TIP3 H165487 9.168 10.444 13.662 1.1615 1.1372 1.0377 51808TIP3 H265488 9.157 10.563 13.570 0.7111 0.4153 0.1461 51809TIP3 OH265489 10.615 8.566 12.561 -0.0254 -0.1936 -0.2362 51809TIP3 H165490 10.557 8.495 12.535 1.1013 -0.7070 -1.4441 51809TIP3 H265491 10.571 8.606 12.636 -2.0156 -0.4233 -1.2148 51810TIP3 OH265492 2.300 5.217 11.603 0.6966 -0.2939 0.1996 51810TIP3 H165493 2.344 5.297 11.632 0.7949 0.2377 -1.2947 51810TIP3 H265494 2.344 5.146 11.650 0.1978 0.5650 2.0071 51811TIP3 OH265495 9.696 4.954 10.975 0.5719 -0.4576 -0.2614 51811TIP3 H165496 9.712 5.028 10.917 -0.6779 0.5731 0.6134 51811TIP3 H265497 9.775 4.901 10.970 1.9305 1.4342 -0.2250 51812TIP3 OH265498 7.796 9.682 7.389 -0.2231 0.5566 0.0923 51812TIP3 H165499 7.829 9.602 7.349 -0.1341 -0.7371 2.5450 51812TIP3 H265500 7.701 9.679 7.374 -0.1784 0.1658 -0.1237 51813TIP3 OH265501 1.518 5.704 10.412 0.0119 0.4623 0.0443 51813TIP3 H165502 1.603 5.695 10.455 -0.9409 -0.8768 1.7251 51813TIP3 H265503 1.540 5.732 10.323 2.3188 -1.4760 -0.0873 51814TIP3 OH265504 11.488 8.870 9.445 0.4059 0.2927 -0.2422 51814TIP3 H165505 11.426 8.908 9.507 1.1654 1.6090 -0.2429 51814TIP3 H265506 11.490 8.933 9.372 0.3321 -0.6836 -1.1218 51815TIP3 OH265507 8.131 4.820 12.898 -0.1120 -0.4921 1.2652 51815TIP3 H165508 8.224 4.820 12.919 0.0045 0.5725 0.8613 51815TIP3 H265509 8.106 4.913 12.900 -0.7140 -0.5627 -0.4544 51816TIP3 OH265510 6.039 7.437 13.479 -0.2246 0.2020 -0.1956 51816TIP3 H165511 6.080 7.474 13.557 0.7699 -0.1588 -0.5413 51816TIP3 H265512 5.975 7.375 13.513 -0.9756 1.2517 0.3585 51817TIP3 OH265513 4.299 1.943 7.509 -0.2790 -0.4763 -0.1688 51817TIP3 H165514 4.376 1.981 7.467 -0.6895 -0.2553 -0.7438 51817TIP3 H265515 4.290 1.857 7.469 -0.1588 -0.6239 0.1182 51818TIP3 OH265516 1.162 7.442 10.508 0.4039 0.3847 -0.2619 51818TIP3 H165517 1.167 7.435 10.603 1.2676 -0.5606 -0.3590 51818TIP3 H265518 1.252 7.430 10.479 0.1767 0.8813 -1.1873 51819TIP3 OH265519 5.277 4.393 8.419 -0.0516 -0.2657 0.9046 51819TIP3 H165520 5.295 4.364 8.509 1.4192 -0.9597 0.4189 51819TIP3 H265521 5.363 4.391 8.376 -0.8014 -0.3305 -0.6281 51820TIP3 OH265522 5.680 2.167 9.825 0.4578 0.2156 0.2691 51820TIP3 H165523 5.741 2.238 9.804 -0.6651 1.2172 0.2672 51820TIP3 H265524 5.714 2.129 9.906 1.1175 0.7119 0.2291 51821TIP3 OH265525 10.055 9.455 9.764 -0.1441 -0.6846 0.1210 51821TIP3 H165526 9.980 9.494 9.718 -0.2407 -0.9157 0.0824 51821TIP3 H265527 10.114 9.427 9.694 1.0296 1.4815 0.1335 51822TIP3 OH265528 4.324 8.461 11.649 -0.2571 -0.2907 -0.0228 51822TIP3 H165529 4.358 8.396 11.587 -0.3685 -0.3984 0.0286 51822TIP3 H265530 4.269 8.518 11.596 -1.0232 -0.8785 0.1232 51823TIP3 OH265531 2.165 10.179 9.208 -0.0275 0.2284 -0.2066 51823TIP3 H165532 2.120 10.187 9.124 2.7020 0.9958 -1.7417 51823TIP3 H265533 2.227 10.107 9.195 -3.2536 -3.6175 3.1668 51824TIP3 OH265534 4.854 7.191 14.414 0.0312 -0.4288 -0.0703 51824TIP3 H165535 4.853 7.272 14.363 0.9364 -1.2965 -1.5329 51824TIP3 H265536 4.916 7.207 14.484 -0.7894 0.5807 0.4572 51825TIP3 OH265537 7.602 7.711 8.110 -0.3079 0.2509 0.6042 51825TIP3 H165538 7.567 7.800 8.116 -1.1616 -0.0308 -0.0154 51825TIP3 H265539 7.527 7.655 8.130 -0.7806 -0.4310 -2.4768 51826TIP3 OH265540 9.180 6.429 12.672 0.7424 -0.2579 0.9092 51826TIP3 H165541 9.263 6.431 12.720 0.9402 -2.2465 0.7155 51826TIP3 H265542 9.189 6.357 12.611 0.0659 1.5042 -1.4037 51827TIP3 OH265543 6.375 3.825 12.158 0.6383 0.1700 -0.1860 51827TIP3 H165544 6.293 3.842 12.112 0.2096 1.6982 1.0510 51827TIP3 H265545 6.392 3.905 12.207 1.0498 -1.3014 2.2868 51828TIP3 OH265546 4.650 9.807 7.325 -0.1427 0.0481 -0.1335 51828TIP3 H165547 4.719 9.844 7.380 -1.8291 0.7751 1.6314 51828TIP3 H265548 4.613 9.737 7.378 -0.8527 -0.2493 -0.9966 51829TIP3 OH265549 5.450 1.329 12.249 0.5333 -0.3023 -0.1107 51829TIP3 H165550 5.386 1.305 12.181 1.0602 1.3399 -1.2458 51829TIP3 H265551 5.475 1.246 12.289 1.0922 -1.5154 -2.7581 51830TIP3 OH265552 7.263 11.363 10.737 0.2610 -0.1120 -0.1173 51830TIP3 H165553 7.202 11.384 10.666 -1.2870 0.1341 1.2273 51830TIP3 H265554 7.247 11.270 10.755 1.1304 -0.3478 -0.5111 51831TIP3 OH265555 4.981 7.193 15.791 -0.4398 0.8103 0.0266 51831TIP3 H165556 4.888 7.182 15.767 -0.3640 -0.3590 0.2131 51831TIP3 H265557 4.993 7.136 15.867 0.6715 0.1227 -0.6365 51832TIP3 OH265558 9.756 8.211 13.493 0.0691 -0.0493 -0.4143 51832TIP3 H165559 9.665 8.236 13.503 0.3295 1.0363 -0.6373 51832TIP3 H265560 9.803 8.294 13.484 1.0208 -0.6078 -0.7508 51833TIP3 OH265561 7.893 2.012 10.750 0.0579 0.4410 0.1584 51833TIP3 H165562 7.816 2.041 10.798 -0.9045 -0.5668 -0.7305 51833TIP3 H265563 7.864 1.936 10.701 1.0079 1.3551 -1.9463 51834TIP3 OH265564 6.512 0.692 9.438 0.4296 0.0616 0.0161 51834TIP3 H165565 6.429 0.658 9.473 0.1374 -0.5585 -1.1921 51834TIP3 H265566 6.579 0.655 9.495 0.0719 -2.0911 -0.8666 51835TIP3 OH265567 9.692 8.167 10.892 0.1498 0.4650 -0.4680 51835TIP3 H165568 9.759 8.225 10.926 -0.1425 1.4604 -1.5408 51835TIP3 H265569 9.610 8.215 10.905 -0.3812 -0.6770 0.7074 51836TIP3 OH265570 1.171 0.900 9.135 0.1199 -0.2908 0.2972 51836TIP3 H165571 1.082 0.936 9.137 0.3500 0.2705 0.4952 51836TIP3 H265572 1.222 0.957 9.192 0.9555 0.3110 -0.9970 51837TIP3 OH265573 3.664 4.682 9.849 -0.5496 -0.3463 0.0879 51837TIP3 H165574 3.601 4.615 9.822 -0.8120 0.1130 -0.4636 51837TIP3 H265575 3.669 4.673 9.944 -1.8253 -0.0802 0.2052 51838TIP3 OH265576 1.730 1.831 9.432 0.2153 0.4661 -0.2940 51838TIP3 H165577 1.776 1.747 9.429 2.2509 1.5156 -0.2312 51838TIP3 H265578 1.705 1.841 9.524 0.6436 0.2623 -0.1527 51839TIP3 OH265579 7.641 5.095 11.368 0.3403 0.7398 -0.3453 51839TIP3 H165580 7.619 5.147 11.446 0.2478 0.2583 -0.0479 51839TIP3 H265581 7.686 5.018 11.403 0.9637 0.8841 -0.8276 51840TIP3 OH265582 7.749 5.855 8.965 0.0054 -0.4347 0.5444 51840TIP3 H165583 7.762 5.835 9.057 -0.0905 0.6221 0.7977 51840TIP3 H265584 7.686 5.790 8.935 0.1017 -0.8397 1.1933 51841TIP3 OH265585 5.038 10.551 10.399 -0.0953 -0.7138 -0.2017 51841TIP3 H165586 5.038 10.532 10.493 -1.3597 0.3299 0.0336 51841TIP3 H265587 4.981 10.484 10.362 -0.1875 -0.6805 -0.1215 51842TIP3 OH265588 5.822 0.612 14.405 -0.0948 -0.6417 -0.0136 51842TIP3 H165589 5.903 0.567 14.429 -0.7175 -1.1910 1.1288 51842TIP3 H265590 5.819 0.689 14.462 -0.5085 -0.7790 0.1569 51843TIP3 OH265591 8.162 1.783 9.036 0.4307 0.4044 0.2453 51843TIP3 H165592 8.200 1.792 9.123 0.2380 -0.0000 0.3717 51843TIP3 H265593 8.203 1.853 8.985 -1.1121 2.1023 1.2197 51844TIP3 OH265594 5.188 1.012 12.228 -0.1931 -0.1829 -0.2366 51844TIP3 H165595 5.136 0.945 12.273 0.3620 -0.3113 0.2357 51844TIP3 H265596 5.276 1.003 12.266 1.3320 -2.7553 -3.7849 51845TIP3 OH265597 1.089 0.812 9.684 0.6631 -0.1809 0.7701 51845TIP3 H165598 1.076 0.907 9.690 0.6564 0.3554 -3.9277 51845TIP3 H265599 1.006 0.774 9.712 -0.3261 1.4083 0.1065 51846TIP3 OH265600 5.006 1.108 11.401 0.1066 0.0976 -0.2074 51846TIP3 H165601 4.966 1.076 11.482 0.9583 -0.7876 -0.1232 51846TIP3 H265602 5.099 1.116 11.422 0.3076 0.0147 -1.0622 51847TIP3 OH265603 5.960 11.289 7.820 0.9366 -0.3286 -0.2426 51847TIP3 H165604 5.938 11.196 7.818 2.9809 -0.8486 -1.6635 51847TIP3 H265605 5.930 11.322 7.735 -0.2786 0.4874 0.4648 51848TIP3 OH265606 2.468 10.529 11.879 -0.6351 -0.0073 0.7486 51848TIP3 H165607 2.473 10.435 11.862 1.1433 0.1460 0.2173 51848TIP3 H265608 2.509 10.570 11.803 -0.0063 1.1151 1.6462 51849TIP3 OH265609 7.889 2.533 9.602 -0.3496 -0.4528 0.4408 51849TIP3 H165610 7.812 2.505 9.553 0.2485 -1.9821 0.3086 51849TIP3 H265611 7.963 2.506 9.548 0.3300 1.8526 0.0970 51850TIP3 OH265612 1.411 0.099 13.256 0.0990 0.4757 0.7738 51850TIP3 H165613 1.334 0.091 13.312 0.4500 0.6116 1.2821 51850TIP3 H265614 1.463 0.020 13.275 0.2507 0.5551 0.6946 51851TIP3 OH265615 6.072 8.355 15.109 0.4223 0.1827 0.1369 51851TIP3 H165616 6.141 8.329 15.049 -1.2342 -0.0492 -1.7823 51851TIP3 H265617 6.028 8.428 15.066 -2.5570 -1.7261 -0.3794 51852TIP3 OH265618 11.297 9.501 12.108 -0.2013 0.7582 0.4119 51852TIP3 H165619 11.344 9.511 12.191 -0.2984 -0.5741 0.6524 51852TIP3 H265620 11.263 9.412 12.111 3.8620 -1.2242 -3.0876 51853TIP3 OH265621 0.103 3.630 10.909 -0.3702 0.3831 0.1827 51853TIP3 H165622 0.166 3.702 10.911 -0.5786 0.5515 1.6195 51853TIP3 H265623 0.025 3.667 10.868 0.4108 0.1817 -1.5746 51854TIP3 OH265624 9.717 1.185 10.777 -0.2312 -0.1916 -0.2659 51854TIP3 H165625 9.674 1.258 10.733 -1.2257 -1.9225 -2.3188 51854TIP3 H265626 9.648 1.142 10.826 0.4953 0.5657 1.5500 51855TIP3 OH265627 11.028 4.144 9.992 -0.0799 0.0802 0.2680 51855TIP3 H165628 10.945 4.157 10.037 -0.7406 -1.8843 -0.2894 51855TIP3 H265629 11.006 4.089 9.916 1.6074 0.1395 -0.3136 51856TIP3 OH265630 5.521 6.264 11.668 -0.5061 0.2481 0.2164 51856TIP3 H165631 5.576 6.198 11.710 -0.0526 -0.3708 -1.2777 51856TIP3 H265632 5.583 6.329 11.634 -0.5528 -0.7347 -1.9652 51857TIP3 OH265633 0.410 6.508 12.358 -0.1198 -0.5776 -0.2291 51857TIP3 H165634 0.470 6.554 12.416 -0.5434 1.1287 -1.0746 51857TIP3 H265635 0.381 6.432 12.408 0.7653 -0.0407 1.1526 51858TIP3 OH265636 4.706 1.878 9.997 -0.6943 0.2777 -0.9229 51858TIP3 H165637 4.728 1.834 10.080 1.0457 -0.6766 -1.8287 51858TIP3 H265638 4.627 1.834 9.967 -1.1643 0.4192 0.0841 51859TIP3 OH265639 7.323 9.160 9.311 -0.4956 -0.0136 -0.2946 51859TIP3 H165640 7.296 9.070 9.333 -1.7394 0.7858 1.7923 51859TIP3 H265641 7.254 9.215 9.348 0.5284 1.8546 -1.0229 51860TIP3 OH265642 11.026 3.845 14.850 -0.0310 -0.1057 0.3461 51860TIP3 H165643 11.077 3.925 14.835 1.5774 -0.8415 1.4908 51860TIP3 H265644 11.029 3.799 14.766 -0.9006 0.9613 -0.3009 51861TIP3 OH265645 2.549 1.735 11.103 0.0857 0.1238 -0.0910 51861TIP3 H165646 2.512 1.744 11.191 0.8209 0.5108 0.1847 51861TIP3 H265647 2.496 1.667 11.062 0.8651 -1.3906 1.2812 51862TIP3 OH265648 0.151 8.492 13.130 0.1208 -0.1020 -0.2329 51862TIP3 H165649 0.188 8.443 13.056 0.6351 -1.5152 0.9083 51862TIP3 H265650 0.096 8.428 13.176 2.2271 -0.2321 2.3287 51863TIP3 OH265651 2.033 0.764 13.857 -0.4479 -0.0038 -0.3299 51863TIP3 H165652 2.028 0.668 13.858 1.1728 -0.1161 -0.1649 51863TIP3 H265653 2.085 0.783 13.779 -1.5366 0.8149 -0.8832 51864TIP3 OH265654 8.414 0.448 10.085 -0.0865 0.2624 -0.0011 51864TIP3 H165655 8.502 0.480 10.106 -0.1037 2.5014 -2.7182 51864TIP3 H265656 8.365 0.527 10.061 -2.8833 -0.9278 1.3336 51865TIP3 OH265657 7.043 1.300 12.131 -0.3247 0.0563 -0.5942 51865TIP3 H165658 7.089 1.383 12.141 -1.2705 0.6726 -1.1189 51865TIP3 H265659 6.975 1.318 12.066 0.4100 -1.5430 -1.9008 51866TIP3 OH265660 2.320 11.051 9.834 0.3922 0.0356 -0.5330 51866TIP3 H165661 2.311 11.048 9.739 0.8969 1.2191 -0.6286 51866TIP3 H265662 2.328 11.144 9.855 -1.7731 -0.0300 0.8724 51867TIP3 OH265663 0.117 1.850 12.077 0.4577 -0.4199 -0.1756 51867TIP3 H165664 0.097 1.791 12.004 -1.4074 0.1500 -0.1604 51867TIP3 H265665 0.045 1.839 12.138 0.6784 1.0103 0.3887 51868TIP3 OH265666 2.693 2.599 11.686 -0.6898 -0.4129 0.1943 51868TIP3 H165667 2.733 2.516 11.658 -1.0432 -0.0369 -1.5783 51868TIP3 H265668 2.760 2.665 11.672 -0.5765 -0.3214 1.1290 51869TIP3 OH265669 7.448 5.868 9.405 -0.7851 0.2706 -0.5721 51869TIP3 H165670 7.402 5.951 9.415 -0.2200 0.8001 -2.1058 51869TIP3 H265671 7.422 5.836 9.319 0.7566 -0.0266 -0.9552 51870TIP3 OH265672 11.512 5.715 12.556 0.4362 0.3614 0.4781 51870TIP3 H165673 11.541 5.624 12.547 -1.8873 -0.3568 -0.3733 51870TIP3 H265674 11.536 5.756 12.473 -0.7055 -0.1524 -0.1168 51871TIP3 OH265675 10.197 10.498 9.316 -0.1792 -0.1903 0.1770 51871TIP3 H165676 10.207 10.509 9.410 2.3410 -0.2928 0.0104 51871TIP3 H265677 10.115 10.542 9.294 -1.1314 -0.7207 2.4791 51872TIP3 OH265678 0.217 4.908 13.586 0.0489 -0.2679 -0.3705 51872TIP3 H165679 0.168 4.860 13.653 -1.0848 1.4967 0.1059 51872TIP3 H265680 0.151 4.938 13.524 0.6767 0.9401 -0.4870 51873TIP3 OH265681 11.209 1.011 13.401 0.0898 -0.2616 -0.4141 51873TIP3 H165682 11.142 1.055 13.454 0.9029 -1.0282 1.3579 51873TIP3 H265683 11.286 1.066 13.410 0.3336 -0.5843 -0.5161 51874TIP3 OH265684 10.563 7.435 7.935 0.4674 0.2169 0.3423 51874TIP3 H165685 10.471 7.450 7.958 -0.3869 -0.3335 -2.3862 51874TIP3 H265686 10.566 7.346 7.902 2.1907 -0.0696 1.1770 51875TIP3 OH265687 5.805 1.940 12.292 -0.3438 0.0704 -0.2577 51875TIP3 H165688 5.803 1.982 12.205 0.7750 -0.0410 -0.3520 51875TIP3 H265689 5.773 1.851 12.277 0.6131 -0.2024 -0.7125 51876TIP3 OH265690 9.413 8.872 8.824 -0.1945 0.1738 0.1062 51876TIP3 H165691 9.390 8.872 8.917 0.5385 0.2543 0.2991 51876TIP3 H265692 9.366 8.798 8.787 -0.6121 0.2360 0.5147 51877TIP3 OH265693 3.982 0.133 13.973 -0.1964 -0.4425 -0.1985 51877TIP3 H165694 4.076 0.120 13.961 -0.5038 -2.0370 -1.2239 51877TIP3 H265695 3.966 0.114 14.065 0.5574 0.4996 0.1489 51878TIP3 OH265696 0.559 8.147 13.322 0.4338 -0.4048 0.0375 51878TIP3 H165697 0.643 8.128 13.281 0.8510 0.3732 0.4987 51878TIP3 H265698 0.501 8.078 13.292 1.4140 -1.3507 0.2601 51879TIP3 OH265699 2.393 8.078 12.509 -0.3228 -0.0924 0.3969 51879TIP3 H165700 2.365 8.010 12.448 1.5668 0.6472 -1.4195 51879TIP3 H265701 2.348 8.158 12.479 -2.5521 -0.4038 2.5322 51880TIP3 OH265702 8.503 0.523 13.095 -0.1215 -0.1913 -0.1977 51880TIP3 H165703 8.513 0.443 13.146 -1.4757 -0.1501 0.1599 51880TIP3 H265704 8.438 0.501 13.028 -1.6108 0.9746 0.7827 51881TIP3 OH265705 3.772 2.706 14.289 -0.0409 0.2588 0.0757 51881TIP3 H165706 3.808 2.628 14.247 -0.3273 -0.2845 0.8241 51881TIP3 H265707 3.686 2.716 14.249 0.5286 1.0048 -1.0193 51882TIP3 OH265708 8.191 10.320 12.514 -0.3778 -0.0606 -0.2144 51882TIP3 H165709 8.197 10.272 12.432 -0.9011 4.0414 -2.9159 51882TIP3 H265710 8.282 10.340 12.537 -0.3121 1.2315 -1.4808 51883TIP3 OH265711 1.653 6.868 9.662 0.0029 0.1319 -0.8740 51883TIP3 H165712 1.716 6.799 9.639 -1.0379 -1.4065 0.6368 51883TIP3 H265713 1.705 6.933 9.709 1.0627 0.6075 -2.5855 51884TIP3 OH265714 11.021 7.008 11.027 -0.3515 -0.4106 -0.3314 51884TIP3 H165715 11.034 7.075 10.959 1.3186 -0.2184 0.1379 51884TIP3 H265716 10.983 7.056 11.101 -1.8685 -0.5589 -0.9793 51885TIP3 OH265717 5.315 8.921 10.393 -0.5201 0.4880 -0.0573 51885TIP3 H165718 5.284 9.011 10.401 1.5234 1.3896 -1.3070 51885TIP3 H265719 5.354 8.902 10.479 -1.0762 0.7431 0.2559 51886TIP3 OH265720 3.837 3.690 14.500 0.1619 -0.4653 0.0257 51886TIP3 H165721 3.905 3.643 14.453 -0.8390 -0.7131 -1.2355 51886TIP3 H265722 3.883 3.759 14.548 1.3573 -1.1002 -0.1854 51887TIP3 OH265723 10.850 6.881 11.934 -0.4929 0.3494 0.0358 51887TIP3 H165724 10.857 6.797 11.980 -1.3704 0.7369 0.9266 51887TIP3 H265725 10.939 6.900 11.905 -0.4587 -1.4163 -1.1804 51888TIP3 OH265726 7.058 6.373 13.481 0.0563 -0.5875 0.1750 51888TIP3 H165727 6.973 6.336 13.507 -0.3929 1.0827 1.1738 51888TIP3 H265728 7.058 6.366 13.385 -0.5838 -1.8656 0.2357 51889TIP3 OH265729 7.989 9.633 13.787 -0.2231 -0.1229 0.2490 51889TIP3 H165730 7.900 9.612 13.756 0.6747 -1.9094 -1.3720 51889TIP3 H265731 8.006 9.566 13.854 0.7549 -1.4214 -1.2273 51890TIP3 OH265732 5.050 7.073 13.843 -0.2585 -0.1707 0.4714 51890TIP3 H165733 5.117 7.116 13.897 -0.8429 1.8899 -0.3472 51890TIP3 H265734 4.968 7.116 13.868 -0.6515 0.3194 -1.5112 51891TIP3 OH265735 1.347 11.010 14.807 -0.1792 -0.3401 -0.6738 51891TIP3 H165736 1.428 10.997 14.856 -0.0199 1.1005 -0.4973 51891TIP3 H265737 1.286 10.946 14.843 0.1832 0.1283 0.8450 51892TIP3 OH265738 8.581 0.979 9.964 0.1559 -0.0069 0.0595 51892TIP3 H165739 8.493 1.005 9.989 -0.0490 -1.4901 0.9499 51892TIP3 H265740 8.599 1.031 9.885 -1.4187 0.4756 -0.0197 51893TIP3 OH265741 4.982 8.901 13.734 -0.8910 -0.0991 -0.1315 51893TIP3 H165742 5.031 8.911 13.653 -0.8084 -1.5264 -0.2881 51893TIP3 H265743 5.008 8.975 13.788 0.8024 -0.3645 -0.5351 51894TIP3 OH265744 9.712 1.507 8.523 -0.3315 0.0641 -0.4056 51894TIP3 H165745 9.716 1.509 8.427 2.3698 -0.7263 -0.3867 51894TIP3 H265746 9.793 1.463 8.550 -1.0528 0.1712 2.2578 51895TIP3 OH265747 9.510 2.987 14.963 0.1435 0.2214 0.1722 51895TIP3 H165748 9.522 2.959 15.053 -0.9363 0.5231 0.4278 51895TIP3 H265749 9.587 3.041 14.944 0.1533 0.5459 1.0749 51896TIP3 OH265750 2.790 5.214 10.517 -0.1153 -0.7698 -0.1920 51896TIP3 H165751 2.858 5.268 10.557 -0.2134 -1.7736 1.3808 51896TIP3 H265752 2.739 5.181 10.590 -4.2114 2.2415 -1.2807 51897TIP3 OH265753 9.271 3.028 13.274 -0.1621 0.2134 0.0041 51897TIP3 H165754 9.217 2.985 13.207 -0.9919 0.8718 0.2307 51897TIP3 H265755 9.262 3.122 13.255 1.0266 0.3333 -0.0326 51898TIP3 OH265756 8.130 5.016 14.045 0.0957 -0.3357 -0.1423 51898TIP3 H165757 8.056 4.960 14.071 0.8215 -0.8567 0.8845 51898TIP3 H265758 8.176 5.034 14.127 0.8058 0.4250 -0.6975 51899TIP3 OH265759 6.366 10.337 14.028 0.0174 -0.2587 -0.6351 51899TIP3 H165760 6.328 10.265 14.080 0.2250 -0.3904 -0.6639 51899TIP3 H265761 6.319 10.333 13.945 -0.2126 -0.1434 -0.5127 51900TIP3 OH265762 6.363 1.207 12.323 -0.1292 -0.1814 -0.3898 51900TIP3 H165763 6.366 1.112 12.322 0.4759 -0.1757 0.1164 51900TIP3 H265764 6.429 1.234 12.259 -1.6885 -0.0968 -2.0246 51901TIP3 OH265765 8.865 7.492 7.473 0.3727 -0.2991 0.2795 51901TIP3 H165766 8.880 7.528 7.560 2.9806 -2.3358 0.8020 51901TIP3 H265767 8.942 7.438 7.455 -0.8497 -1.3218 -2.6041 51902TIP3 OH265768 5.242 9.761 13.455 0.2754 0.0344 0.2520 51902TIP3 H165769 5.298 9.685 13.444 -0.2158 -0.2628 -0.2512 51902TIP3 H265770 5.284 9.812 13.524 -0.3731 -1.5997 1.9390 51903TIP3 OH265771 9.408 2.817 9.490 0.2961 -0.1321 0.3432 51903TIP3 H165772 9.391 2.725 9.469 -1.5635 0.0429 0.8853 51903TIP3 H265773 9.397 2.863 9.407 -1.1767 -0.1400 0.5095 51904TIP3 OH265774 8.670 0.373 12.422 -0.8057 0.3494 -0.7221 51904TIP3 H165775 8.759 0.389 12.454 -0.5372 -2.1885 0.0314 51904TIP3 H265776 8.622 0.453 12.445 1.0360 1.4034 -0.3154 51905TIP3 OH265777 4.094 10.019 7.421 0.3607 -0.5177 0.0450 51905TIP3 H165778 4.170 10.066 7.456 0.5502 -1.2761 0.6975 51905TIP3 H265779 4.103 10.026 7.326 0.8223 0.0603 0.1245 51906TIP3 OH265780 6.234 3.193 11.276 0.7337 -0.1630 0.0154 51906TIP3 H165781 6.273 3.189 11.363 2.7467 -1.3901 -0.8649 51906TIP3 H265782 6.308 3.205 11.217 -0.2971 -1.6708 -1.7126 51907TIP3 OH265783 3.696 3.898 13.752 0.3969 0.7116 -0.3767 51907TIP3 H165784 3.659 3.951 13.822 0.8516 0.4732 0.0478 51907TIP3 H265785 3.679 3.808 13.779 2.0194 0.5629 0.2521 51908TIP3 OH265786 1.147 6.583 11.034 -0.3706 -0.4652 0.0823 51908TIP3 H165787 1.193 6.596 11.117 -1.1776 -1.2876 0.6771 51908TIP3 H265788 1.211 6.608 10.967 0.3646 0.0114 0.9408 51909TIP3 OH265789 1.972 3.322 13.568 -0.3346 -0.1974 0.1185 51909TIP3 H165790 2.058 3.318 13.525 -0.6780 1.2622 -0.7875 51909TIP3 H265791 1.993 3.338 13.660 0.3986 0.8239 -0.1942 51910TIP3 OH265792 5.655 9.473 8.975 -0.3122 0.4626 -0.9965 51910TIP3 H165793 5.644 9.515 9.060 0.5945 1.7346 -1.4634 51910TIP3 H265794 5.696 9.389 8.994 -0.6357 0.4890 -0.1485 51911TIP3 OH265795 7.424 0.866 9.685 0.1277 0.7074 -0.3012 51911TIP3 H165796 7.491 0.826 9.742 -0.2604 -0.0152 -0.3408 51911TIP3 H265797 7.415 0.955 9.718 0.3251 0.4744 0.4037 51912TIP3 OH265798 10.102 1.816 10.293 0.4787 -0.2575 0.5541 51912TIP3 H165799 10.156 1.787 10.367 -0.8624 -0.9308 1.3020 51912TIP3 H265800 10.150 1.890 10.256 0.8343 0.5879 2.5603 51913TIP3 OH265801 11.175 2.014 11.191 -0.0196 0.1108 0.3489 51913TIP3 H165802 11.270 2.030 11.188 0.0625 -0.3868 0.2849 51913TIP3 H265803 11.152 2.023 11.283 -0.1287 1.4478 0.2191 51914TIP3 OH265804 3.892 0.905 9.439 -0.2621 -0.1571 0.1772 51914TIP3 H165805 3.892 0.962 9.363 1.9207 -0.0716 0.1795 51914TIP3 H265806 3.948 0.950 9.503 -1.2915 -0.6690 1.5075 51915TIP3 OH265807 1.267 4.442 13.381 0.0726 -0.2396 -0.6043 51915TIP3 H165808 1.300 4.481 13.462 -0.0443 -0.3846 -0.4865 51915TIP3 H265809 1.236 4.517 13.330 0.9278 -0.0691 -0.8762 51916TIP3 OH265810 2.320 3.214 8.001 -0.3568 -0.3701 0.0948 51916TIP3 H165811 2.414 3.229 8.012 -0.3924 -0.2621 0.2670 51916TIP3 H265812 2.313 3.128 7.959 -0.0883 0.6091 -2.1227 51917TIP3 OH265813 1.006 0.061 14.170 0.4590 -0.3248 0.2080 51917TIP3 H165814 1.034 0.083 14.081 0.6708 -1.3055 0.0195 51917TIP3 H265815 1.029 0.138 14.222 -0.6048 0.6821 -0.7613 51918TIP3 OH265816 1.625 10.805 10.296 0.1369 -0.2814 -0.1835 51918TIP3 H165817 1.658 10.831 10.382 0.4617 -0.5066 -0.2380 51918TIP3 H265818 1.628 10.710 10.296 -0.3669 -0.3026 -0.2520 51919TIP3 OH265819 7.167 7.172 10.045 -0.1953 -0.5063 -0.0938 51919TIP3 H165820 7.202 7.255 10.013 -0.7227 -0.5055 -0.7011 51919TIP3 H265821 7.143 7.189 10.136 -0.1711 -0.0282 -0.1741 51920TIP3 OH265822 6.378 8.853 13.537 -0.2124 -0.3450 1.2347 51920TIP3 H165823 6.393 8.770 13.492 1.9371 -0.2467 1.7039 51920TIP3 H265824 6.356 8.828 13.627 -0.1794 -0.4091 1.2254 51921TIP3 OH265825 0.273 2.864 14.773 0.2875 0.2507 0.7769 51921TIP3 H165826 0.250 2.954 14.796 -1.5981 0.5043 -1.7619 51921TIP3 H265827 0.233 2.810 14.841 -0.4629 1.2139 1.1139 51922TIP3 OH265828 9.424 4.011 13.428 0.2224 0.0713 -0.3838 51922TIP3 H165829 9.473 4.043 13.503 2.3076 0.1286 -1.6897 51922TIP3 H265830 9.380 4.088 13.392 -2.6050 -0.2980 1.9243 51923TIP3 OH265831 6.834 0.576 10.856 -0.2437 0.4375 -0.4964 51923TIP3 H165832 6.797 0.655 10.895 -0.0848 1.5425 -2.4894 51923TIP3 H265833 6.828 0.590 10.762 4.4872 0.4266 -1.0466 51924TIP3 OH265834 4.213 1.707 12.374 0.0477 -0.2301 -0.4664 51924TIP3 H165835 4.204 1.671 12.462 1.3619 1.7747 0.5666 51924TIP3 H265836 4.129 1.748 12.356 -0.3224 -0.8900 -0.2840 51925TIP3 OH265837 1.594 4.092 9.901 -0.6590 0.4333 0.5283 51925TIP3 H165838 1.514 4.116 9.948 -1.4455 0.6857 -0.8762 51925TIP3 H265839 1.563 4.039 9.827 0.4157 0.9872 -0.3498 51926TIP3 OH265840 5.712 5.793 13.909 -0.0961 0.2294 1.0570 51926TIP3 H165841 5.666 5.825 13.987 -0.4382 -0.4121 1.1292 51926TIP3 H265842 5.653 5.812 13.836 0.2945 0.9753 0.9297 51927TIP3 OH265843 11.503 1.036 10.144 -0.5298 -0.2804 0.6739 51927TIP3 H165844 11.409 1.022 10.155 -0.3889 -1.2570 0.7178 51927TIP3 H265845 11.540 0.948 10.135 0.4631 0.0586 1.2810 51928TIP3 OH265846 8.731 4.153 12.226 -0.0462 0.6703 -0.0806 51928TIP3 H165847 8.765 4.137 12.138 0.0942 -2.3487 0.4296 51928TIP3 H265848 8.640 4.124 12.221 -0.3487 1.4793 0.5445 51929TIP3 OH265849 1.959 11.170 12.370 0.2471 -0.3278 0.5659 51929TIP3 H165850 1.909 11.112 12.313 0.9995 -0.1936 -0.2711 51929TIP3 H265851 2.050 11.156 12.344 0.5596 0.1542 1.3611 51930TIP3 OH265852 9.219 0.916 13.090 0.3405 0.1811 0.2436 51930TIP3 H165853 9.135 0.897 13.132 0.2106 0.9377 0.3353 51930TIP3 H265854 9.211 0.875 13.003 -0.0396 0.0560 0.3326 51931TIP3 OH265855 7.668 0.845 10.495 0.2662 -0.4535 -0.5338 51931TIP3 H165856 7.684 0.940 10.493 -0.2263 -0.3594 -3.3357 51931TIP3 H265857 7.719 0.815 10.570 0.9561 1.9334 0.0684 51932TIP3 OH265858 6.357 8.517 11.377 0.4270 -0.1106 0.3917 51932TIP3 H165859 6.354 8.422 11.374 -0.8189 -0.1580 1.7167 51932TIP3 H265860 6.436 8.541 11.329 0.6957 -1.7996 -0.0594 51933TIP3 OH265861 5.982 10.002 12.078 -0.1243 -0.1793 -0.7928 51933TIP3 H165862 6.037 10.044 12.145 -0.6644 -1.4067 0.4764 51933TIP3 H265863 5.896 10.043 12.090 -0.5759 -1.3454 0.2487 51934TIP3 OH265864 1.723 7.379 12.295 -0.4711 0.7014 -0.6221 51934TIP3 H165865 1.644 7.326 12.307 -0.9017 1.4091 -0.2585 51934TIP3 H265866 1.769 7.372 12.379 -0.7492 1.2552 -0.4229 51935TIP3 OH265867 0.576 7.604 11.392 0.5319 0.2795 -0.2054 51935TIP3 H165868 0.654 7.639 11.436 1.1476 -0.4971 -0.6481 51935TIP3 H265869 0.599 7.513 11.372 -0.4257 0.0963 -0.5067 51936TIP3 OH265870 2.094 1.964 8.608 0.1774 -0.4687 -0.3768 51936TIP3 H165871 2.149 1.925 8.541 0.3313 0.8682 -1.0552 51936TIP3 H265872 2.063 2.046 8.570 -0.4178 -0.0858 0.8605 51937TIP3 OH265873 3.781 2.258 12.896 0.0951 -0.0306 0.2971 51937TIP3 H165874 3.781 2.205 12.816 -0.0509 2.2355 -1.3149 51937TIP3 H265875 3.864 2.305 12.894 -0.8565 1.7620 0.1995 51938TIP3 OH265876 0.219 6.874 10.392 0.2418 -0.2266 0.2783 51938TIP3 H165877 0.207 6.779 10.388 -1.0647 -0.1408 1.4802 51938TIP3 H265878 0.291 6.886 10.453 0.3459 -0.4486 0.2014 51939TIP3 OH265879 5.754 9.706 10.112 0.1113 -0.4187 -0.1867 51939TIP3 H165880 5.786 9.785 10.069 1.4095 0.3395 1.9839 51939TIP3 H265881 5.662 9.701 10.088 0.0942 1.5367 -0.7003 51940TIP3 OH265882 2.937 8.786 7.908 0.3667 0.1295 0.1851 51940TIP3 H165883 2.914 8.850 7.840 -0.6726 1.0135 1.3389 51940TIP3 H265884 2.904 8.703 7.874 1.0842 0.2974 -0.9992 51941TIP3 OH265885 3.321 8.046 14.874 -0.3429 0.2790 0.6213 51941TIP3 H165886 3.352 8.089 14.954 -0.9503 1.4147 0.2691 51941TIP3 H265887 3.358 7.957 14.878 1.2296 0.9172 1.2121 51942TIP3 OH265888 2.852 9.141 13.183 0.6877 -0.5274 0.3655 51942TIP3 H165889 2.939 9.104 13.197 0.7331 -0.3791 0.4714 51942TIP3 H265890 2.866 9.215 13.124 0.6322 -0.5004 0.3863 51943TIP3 OH265891 0.187 4.967 9.681 0.0045 0.0762 -0.1372 51943TIP3 H165892 0.270 4.921 9.667 -0.3193 -0.3168 -0.8107 51943TIP3 H265893 0.156 4.935 9.766 -0.9781 -2.2099 -1.2526 51944TIP3 OH265894 11.226 2.965 7.061 0.5795 -0.8390 -0.4331 51944TIP3 H165895 11.132 2.968 7.075 0.9596 0.1625 2.5261 51944TIP3 H265896 11.251 2.876 7.086 0.4510 -1.1120 -1.2400 51945TIP3 OH265897 7.000 2.806 9.489 -0.5730 -0.6350 0.1410 51945TIP3 H165898 7.046 2.768 9.564 -0.2338 1.5899 1.1208 51945TIP3 H265899 6.911 2.823 9.521 0.0220 1.8739 0.6727 51946TIP3 OH265900 10.866 10.514 10.040 -0.2323 -0.3892 -0.0951 51946TIP3 H165901 10.937 10.450 10.044 -0.6434 -0.7879 2.1697 51946TIP3 H265902 10.877 10.567 10.118 -0.9355 1.2273 -1.0500 51947TIP3 OH265903 8.343 8.426 12.157 0.3026 -0.0099 -0.0759 51947TIP3 H165904 8.426 8.430 12.204 1.4319 -2.0426 -1.7000 51947TIP3 H265905 8.362 8.467 12.072 -0.5707 0.1102 -0.2220 51948TIP3 OH265906 4.820 11.402 10.391 -0.3033 0.3171 -0.1351 51948TIP3 H165907 4.863 11.385 10.307 0.5735 0.3597 0.2846 51948TIP3 H265908 4.749 11.338 10.396 0.8402 -1.0172 -0.0661 51949TIP3 OH265909 0.684 10.101 13.620 0.3469 -0.1478 -0.6790 51949TIP3 H165910 0.601 10.076 13.659 0.2390 0.8092 -0.2579 51949TIP3 H265911 0.665 10.184 13.575 0.7387 -0.6483 -1.8065 51950TIP3 OH265912 6.292 5.063 8.374 0.3772 -0.4851 -0.4886 51950TIP3 H165913 6.323 4.989 8.323 0.4019 -1.9657 1.5417 51950TIP3 H265914 6.356 5.072 8.445 -0.7402 0.1025 0.4912 51951TIP3 OH265915 1.018 4.474 11.018 -0.0669 -0.4014 -0.0673 51951TIP3 H165916 1.093 4.419 10.993 0.6760 -0.1024 1.3896 51951TIP3 H265917 0.961 4.415 11.067 1.8360 0.4787 3.5830 51952TIP3 OH265918 3.138 6.155 9.472 0.0899 0.2926 -0.0743 51952TIP3 H165919 3.124 6.225 9.535 -0.4539 0.5892 -0.5178 51952TIP3 H265920 3.191 6.091 9.519 0.3031 0.8427 0.4443 51953TIP3 OH265921 0.495 3.903 11.551 0.3872 0.3425 -0.2440 51953TIP3 H165922 0.504 3.828 11.492 -1.8299 0.3333 -0.6444 51953TIP3 H265923 0.575 3.901 11.604 1.8778 -0.4041 -2.3559 51954TIP3 OH265924 11.010 5.270 13.032 -0.3335 -0.2393 0.2057 51954TIP3 H165925 10.945 5.297 13.097 -0.2661 -1.0881 0.6366 51954TIP3 H265926 11.045 5.188 13.066 1.1692 0.3384 0.1313 51955TIP3 OH265927 10.171 2.644 13.607 0.6127 -0.3378 0.4907 51955TIP3 H165928 10.123 2.724 13.630 1.2574 0.3875 -0.5814 51955TIP3 H265929 10.262 2.663 13.628 0.5765 -1.3935 1.7029 51956TIP3 OH265930 2.795 4.198 10.614 -0.3565 -0.7692 -0.6799 51956TIP3 H165931 2.709 4.228 10.642 -0.4623 -0.3089 -1.4526 51956TIP3 H265932 2.811 4.118 10.664 -0.8195 -0.3459 0.1582 51957TIP3 OH265933 9.809 10.238 8.540 0.5103 0.2545 -0.5256 51957TIP3 H165934 9.737 10.178 8.520 1.6529 -1.4712 0.2052 51957TIP3 H265935 9.833 10.216 8.630 2.3382 0.3231 -0.9590 51958TIP3 OH265936 6.239 3.278 9.215 -0.8334 -0.0142 0.1090 51958TIP3 H165937 6.290 3.358 9.198 1.1633 -0.9884 1.0555 51958TIP3 H265938 6.234 3.234 9.131 -2.3455 1.2629 -0.5239 51959TIP3 OH265939 6.008 9.948 14.521 0.3506 0.7533 0.8817 51959TIP3 H165940 5.931 9.975 14.570 -1.8794 -0.5071 -1.6591 51959TIP3 H265941 6.011 10.008 14.446 0.9909 -0.0832 0.2189 51960TIP3 OH265942 8.364 10.678 13.742 -0.3738 0.6862 -0.0631 51960TIP3 H165943 8.377 10.584 13.757 -1.5025 0.6208 0.6516 51960TIP3 H265944 8.283 10.683 13.691 -0.2791 1.2734 -0.1561 51961TIP3 OH265945 9.582 2.817 9.021 -0.3865 0.5164 0.2912 51961TIP3 H165946 9.558 2.749 9.084 -1.8993 -1.1703 -1.9733 51961TIP3 H265947 9.678 2.813 9.019 -0.4222 -1.9320 -0.1147 51962TIP3 OH265948 3.491 1.123 13.519 -0.0880 -0.3569 0.6573 51962TIP3 H165949 3.494 1.047 13.461 1.3042 0.8027 -0.8991 51962TIP3 H265950 3.398 1.144 13.527 -0.3135 0.1795 -2.2390 51963TIP3 OH265951 1.883 7.268 7.181 0.3685 -0.0557 -0.1021 51963TIP3 H165952 1.905 7.182 7.216 2.0866 0.9826 1.5708 51963TIP3 H265953 1.789 7.277 7.195 0.3744 -1.2038 0.7673 51964TIP3 OH265954 2.649 7.513 8.498 0.0916 -0.1893 0.8160 51964TIP3 H165955 2.644 7.437 8.440 -1.1464 1.4452 -1.3956 51964TIP3 H265956 2.685 7.479 8.580 0.1062 -3.0096 -0.2561 51965TIP3 OH265957 0.668 4.853 8.304 0.5352 0.1959 -0.0289 51965TIP3 H165958 0.650 4.932 8.252 1.6469 0.6178 0.2033 51965TIP3 H265959 0.701 4.887 8.388 1.5338 -0.5202 -0.1223 51966TIP3 OH265960 8.418 8.866 11.781 0.6879 -0.4039 0.0317 51966TIP3 H165961 8.470 8.794 11.745 1.5776 0.6077 -0.7679 51966TIP3 H265962 8.401 8.924 11.707 -1.5334 -0.6331 0.2926 51967TIP3 OH265963 6.517 2.579 10.186 0.0490 -0.1937 -0.0547 51967TIP3 H165964 6.434 2.562 10.141 0.1073 -0.0312 -0.2230 51967TIP3 H265965 6.582 2.581 10.116 0.1078 0.2882 0.0110 51968TIP3 OH265966 4.023 0.500 12.300 0.7846 -0.3094 -0.3326 51968TIP3 H165967 4.025 0.570 12.365 0.2799 0.2609 -0.9247 51968TIP3 H265968 3.994 0.423 12.349 1.0721 -0.0530 0.2609 51969TIP3 OH265969 2.641 2.827 11.917 -0.3977 -0.0799 0.1005 51969TIP3 H165970 2.703 2.765 11.955 0.9465 1.1468 0.0133 51969TIP3 H265971 2.605 2.782 11.841 0.5132 -0.7735 0.0623 51970TIP3 OH265972 5.327 8.467 9.574 -0.4898 -0.2155 0.2929 51970TIP3 H165973 5.403 8.441 9.521 0.3763 0.4116 1.2025 51970TIP3 H265974 5.262 8.399 9.557 0.1402 -0.5860 -0.7663 51971TIP3 OH265975 11.020 3.050 11.115 -0.4843 -0.1341 0.0494 51971TIP3 H165976 11.058 3.016 11.034 -0.8196 -0.4698 0.0307 51971TIP3 H265977 10.957 2.983 11.142 0.2364 -0.4412 1.0521 51972TIP3 OH265978 8.798 7.110 10.101 -0.6636 -0.4390 -0.0335 51972TIP3 H165979 8.795 7.172 10.174 1.4296 0.2944 -0.5115 51972TIP3 H265980 8.718 7.129 10.051 0.6810 3.2728 -1.1732 51973TIP3 OH265981 6.086 7.768 13.804 0.5146 -0.2771 0.0982 51973TIP3 H165982 6.161 7.771 13.864 -0.2900 -1.1813 1.1839 51973TIP3 H265983 6.120 7.726 13.725 0.9709 -1.4199 0.8770 51974TIP3 OH265984 0.339 2.104 11.785 0.2559 -0.1242 0.4690 51974TIP3 H165985 0.381 2.126 11.702 -1.5181 -0.3669 -0.5566 51974TIP3 H265986 0.249 2.137 11.776 -0.1393 -0.6610 2.0691 51975TIP3 OH265987 6.100 9.863 11.263 1.0652 0.3662 -0.1052 51975TIP3 H165988 6.168 9.839 11.200 2.4179 -1.8840 2.0525 51975TIP3 H265989 6.034 9.794 11.256 0.4707 0.9148 -0.0685 51976TIP3 OH265990 1.556 4.256 14.440 -0.2219 0.2022 0.8858 51976TIP3 H165991 1.582 4.237 14.530 0.9669 0.8267 0.6981 51976TIP3 H265992 1.558 4.352 14.434 -1.4255 0.2148 0.5058 51977TIP3 OH265993 5.032 11.373 13.865 -0.1245 0.2535 0.3373 51977TIP3 H165994 4.946 11.413 13.852 -0.5672 -0.7308 0.1332 51977TIP3 H265995 5.039 11.308 13.795 0.0185 -0.9205 1.3937 51978TIP3 OH265996 2.961 1.786 11.787 0.2166 -0.0666 -0.3799 51978TIP3 H165997 3.047 1.748 11.768 0.0087 -1.4482 1.2383 51978TIP3 H265998 2.922 1.800 11.701 2.1532 0.9065 -1.1739 51979TIP3 OH265999 3.416 4.448 9.264 -0.8230 -0.1730 -0.1640 51979TIP3 H166000 3.448 4.477 9.350 -1.4033 1.7054 -0.5172 51979TIP3 H266001 3.322 4.469 9.266 -0.8806 -0.2917 -1.1701 51980TIP3 OH266002 11.483 0.192 12.847 0.4748 0.3124 0.3800 51980TIP3 H166003 11.466 0.274 12.800 -0.7164 -0.9463 -1.5319 51980TIP3 H266004 11.522 0.220 12.930 0.4288 2.7829 -0.3375 51981TIP3 OH266005 2.717 3.000 14.373 0.1149 -0.4049 -0.2688 51981TIP3 H166006 2.654 3.025 14.440 -0.1785 -1.5199 -0.1116 51981TIP3 H266007 2.672 2.934 14.321 1.0971 -1.1064 -0.2494 51982TIP3 OH266008 1.748 7.104 7.645 -0.3297 -0.6637 0.1886 51982TIP3 H166009 1.761 7.073 7.735 -0.3565 -1.0845 0.0485 51982TIP3 H266010 1.706 7.031 7.600 1.2192 -1.1048 -0.6122 51983TIP3 OH266011 10.595 2.639 10.713 0.1423 -0.4620 -0.3092 51983TIP3 H166012 10.555 2.691 10.782 0.8508 -1.3702 0.8266 51983TIP3 H266013 10.686 2.628 10.741 0.6369 -0.2575 -1.7506 51984TIP3 OH266014 8.005 9.863 12.061 0.3393 -0.6061 0.4514 51984TIP3 H166015 8.082 9.908 12.026 1.3263 -0.0117 3.1503 51984TIP3 H266016 8.033 9.772 12.073 0.2392 -0.6421 0.4214 51985TIP3 OH266017 5.987 1.116 14.562 0.2451 0.0498 0.4067 51985TIP3 H166018 5.938 1.171 14.501 0.2718 0.5938 0.8680 51985TIP3 H266019 6.015 1.176 14.632 0.5817 -0.4777 0.7348 51986TIP3 OH266020 6.400 6.093 13.422 0.3964 -0.1838 -0.6449 51986TIP3 H166021 6.331 6.096 13.356 0.8028 1.0932 -1.0398 51986TIP3 H266022 6.354 6.082 13.505 -0.4313 2.1011 -0.7415 51987TIP3 OH266023 3.094 11.523 13.475 -0.1672 0.4890 -0.5867 51987TIP3 H166024 3.006 11.492 13.455 -0.4843 1.1183 -0.1851 51987TIP3 H266025 3.082 11.613 13.506 0.5626 0.4228 -0.0759 51988TIP3 OH266026 0.629 6.054 9.331 -0.3332 0.3020 0.1737 51988TIP3 H166027 0.616 6.131 9.276 0.7250 -0.0897 -0.6573 51988TIP3 H266028 0.723 6.055 9.352 -0.5492 -0.0469 1.2377 51989TIP3 OH266029 3.207 1.105 12.782 -0.5270 -0.0174 -0.1009 51989TIP3 H166030 3.294 1.108 12.822 0.1841 -2.1277 -1.2839 51989TIP3 H266031 3.174 1.018 12.803 -1.0571 -0.3714 -2.1567 51990TIP3 OH266032 4.765 10.748 14.063 -0.7301 -0.0176 -0.0163 51990TIP3 H166033 4.804 10.664 14.085 -0.0552 0.2304 -0.2251 51990TIP3 H266034 4.770 10.799 14.144 0.5749 0.4525 -0.3644 51991TIP3 OH266035 9.241 6.101 10.649 0.3269 0.8989 -0.5806 51991TIP3 H166036 9.191 6.108 10.730 1.3543 -1.1685 0.2969 51991TIP3 H266037 9.239 6.189 10.612 0.5565 2.1387 2.1374 51992TIP3 OH266038 2.273 10.254 14.356 -0.2082 -0.2597 0.2714 51992TIP3 H166039 2.276 10.188 14.425 -1.1786 0.1263 0.6940 51992TIP3 H266040 2.222 10.326 14.393 -0.5411 0.0572 -0.7613 51993TIP3 OH266041 3.778 2.384 11.624 0.3346 0.5009 0.2561 51993TIP3 H166042 3.742 2.295 11.620 0.0009 0.6810 -2.0209 51993TIP3 H266043 3.868 2.374 11.594 0.9444 0.6834 1.9108 51994TIP3 OH266044 3.863 5.221 13.902 0.1993 -0.5295 0.2664 51994TIP3 H166045 3.794 5.231 13.837 -0.6679 1.0008 1.3720 51994TIP3 H266046 3.855 5.130 13.932 0.1565 -1.0421 -1.2105 51995TIP3 OH266047 7.931 0.837 8.572 0.2303 0.2179 -0.4986 51995TIP3 H166048 7.995 0.799 8.632 1.5123 0.0604 -1.9062 51995TIP3 H266049 7.926 0.775 8.500 -0.5840 0.8416 -0.9919 51996TIP3 OH266050 2.285 2.652 15.092 0.2937 -0.5414 -0.3103 51996TIP3 H166051 2.230 2.668 15.169 -2.7028 -1.8507 -1.9857 51996TIP3 H266052 2.373 2.643 15.127 -1.0545 -2.1160 3.1323 51997TIP3 OH266053 11.466 4.535 12.032 -0.1933 -0.1678 0.3284 51997TIP3 H166054 11.412 4.542 11.953 1.9174 -2.9984 -1.5512 51997TIP3 H266055 11.504 4.622 12.042 -0.0273 0.1279 -2.1858 51998TIP3 OH266056 2.466 1.123 13.522 0.0438 -0.5121 0.2756 51998TIP3 H166057 2.485 1.029 13.517 2.4236 -0.0098 -1.7423 51998TIP3 H266058 2.394 1.137 13.460 1.6721 -0.6384 -1.7440 51999TIP3 OH266059 5.882 10.406 8.700 -0.2090 0.0926 0.6602 51999TIP3 H166060 5.900 10.479 8.759 1.3496 -0.0997 0.4466 51999TIP3 H266061 5.805 10.364 8.738 -1.1776 1.8467 0.7656 52000TIP3 OH266062 7.204 4.608 14.600 0.2693 -0.0376 -0.5278 52000TIP3 H166063 7.189 4.580 14.509 -1.4439 0.9978 -0.6226 52000TIP3 H266064 7.295 4.636 14.602 0.7870 -1.5687 -1.5072 52001TIP3 OH266065 1.958 4.891 9.147 -0.4273 0.0753 0.0072 52001TIP3 H166066 2.015 4.836 9.094 -2.2594 1.7469 -4.1768 52001TIP3 H266067 1.983 4.980 9.126 -3.3788 0.8509 -0.7662 52002TIP3 OH266068 6.673 10.213 11.850 0.1336 0.4650 0.4579 52002TIP3 H166069 6.643 10.284 11.794 0.3474 0.0995 -0.1261 52002TIP3 H266070 6.768 10.213 11.840 0.1257 0.0339 0.3778 52003TIP3 OH266071 7.542 6.850 12.167 0.1074 -0.3607 -0.8300 52003TIP3 H166072 7.572 6.911 12.100 -0.2438 2.1425 1.1600 52003TIP3 H266073 7.618 6.838 12.224 -1.0970 2.3022 1.5790 52004TIP3 OH266074 9.592 -0.013 11.650 -0.4995 0.1627 -0.2970 52004TIP3 H166075 9.520 0.000 11.589 -0.1875 3.5893 -0.1540 52004TIP3 H266076 9.590 0.064 11.707 4.2173 1.5185 -1.4311 52005TIP3 OH266077 8.278 9.908 12.023 -0.3943 -0.5884 -0.4915 52005TIP3 H166078 8.337 9.860 12.082 -0.9714 -2.1763 -1.1496 52005TIP3 H266079 8.318 9.994 12.014 0.5749 -0.8513 0.9215 52006TIP3 OH266080 9.704 3.505 12.350 0.1347 0.4018 0.3289 52006TIP3 H166081 9.716 3.429 12.293 2.1742 0.0917 1.0553 52006TIP3 H266082 9.745 3.479 12.433 -1.1299 1.4974 1.3526 52007TIP3 OH266083 8.095 0.455 8.684 -0.3573 -0.5401 0.3753 52007TIP3 H166084 8.089 0.485 8.775 0.2756 -2.4653 1.1068 52007TIP3 H266085 8.005 0.458 8.652 -0.2952 2.3287 0.2721 52008TIP3 OH266086 4.033 2.741 12.983 -1.6404 -0.4876 0.0972 52008TIP3 H166087 3.968 2.673 13.003 -0.9109 -0.8781 1.2793 52008TIP3 H266088 3.983 2.822 12.980 -2.0899 -0.6497 1.9155 52009TIP3 OH266089 0.357 2.807 12.969 -0.5341 0.5025 -0.3498 52009TIP3 H166090 0.307 2.740 13.016 -0.1786 1.2356 1.1440 52009TIP3 H266091 0.446 2.798 13.002 -0.0330 0.3319 -1.7193 52010TIP3 OH266092 10.227 10.730 12.983 0.0073 0.2722 -0.1059 52010TIP3 H166093 10.288 10.749 12.912 0.4984 0.8181 0.4465 52010TIP3 H266094 10.282 10.697 13.054 -0.1111 2.0286 0.8796 52011TIP3 OH266095 2.038 0.721 8.501 -0.2185 -0.0942 0.2475 52011TIP3 H166096 2.060 0.790 8.438 1.6593 -0.8768 -0.0359 52011TIP3 H266097 1.965 0.756 8.551 -0.3368 1.4463 -0.9256 52012TIP3 OH266098 3.634 5.194 11.553 -0.5901 -0.8125 -0.1084 52012TIP3 H166099 3.592 5.277 11.532 -0.6352 -1.1139 -1.2292 52012TIP3 H266100 3.625 5.187 11.648 1.5125 1.6092 0.3781 52013TIP3 OH266101 10.211 1.906 14.547 0.3119 -0.2449 -0.6156 52013TIP3 H166102 10.247 1.994 14.553 1.3751 -0.7381 0.9819 52013TIP3 H266103 10.203 1.877 14.637 0.7322 -2.0685 -1.1178 52014TIP3 OH266104 10.635 3.747 11.583 0.0451 -0.0254 -0.7413 52014TIP3 H166105 10.650 3.657 11.612 -0.8281 0.6823 2.2773 52014TIP3 H266106 10.549 3.770 11.618 0.9513 2.4856 0.0923 52015TIP3 OH266107 1.388 6.033 11.485 0.6638 0.2397 -0.5553 52015TIP3 H166108 1.330 6.010 11.412 -0.4231 -1.2356 0.7291 52015TIP3 H266109 1.398 6.128 11.477 -1.7894 0.5326 -0.9591 52016TIP3 OH266110 1.545 9.455 13.342 0.1472 0.6596 -0.2451 52016TIP3 H166111 1.513 9.506 13.268 -0.9791 -1.7518 -1.5384 52016TIP3 H266112 1.639 9.446 13.327 0.0635 0.8795 -0.9280 52017TIP3 OH266113 3.744 7.097 9.065 -0.8469 -0.4908 0.5127 52017TIP3 H166114 3.723 7.173 9.011 -1.7130 -0.0067 1.4971 52017TIP3 H266115 3.659 7.058 9.087 -0.4308 -1.6133 0.2298 52018TIP3 OH266116 7.512 8.001 13.232 0.1218 -0.9284 0.8000 52018TIP3 H166117 7.467 8.080 13.261 1.0777 0.6161 -1.6364 52018TIP3 H266118 7.454 7.963 13.166 1.2575 -0.1524 -0.7197 52019TIP3 OH266119 10.652 6.814 8.409 -0.7233 0.1113 0.1613 52019TIP3 H166120 10.605 6.823 8.493 -0.9568 -0.5196 0.1013 52019TIP3 H266121 10.586 6.782 8.348 -0.3155 -0.3566 -0.0362 52020TIP3 OH266122 6.252 10.945 14.220 0.5080 -0.1946 -0.0372 52020TIP3 H166123 6.193 10.950 14.296 -0.0398 -0.3318 -0.4481 52020TIP3 H266124 6.340 10.945 14.258 0.2304 -1.9331 0.7108 52021TIP3 OH266125 1.961 5.282 8.656 0.0051 0.1266 -0.0803 52021TIP3 H166126 2.035 5.303 8.601 0.0780 0.2868 0.0794 52021TIP3 H266127 1.989 5.206 8.707 0.9180 1.5625 1.6577 52022TIP3 OH266128 0.132 10.999 10.083 -0.0396 0.8260 -0.2696 52022TIP3 H166129 0.214 10.959 10.113 0.2172 1.0099 -0.7212 52022TIP3 H266130 0.066 10.932 10.100 0.2049 0.6716 0.0904 52023TIP3 OH266131 10.895 2.484 11.051 0.8350 -0.0299 0.5456 52023TIP3 H166132 10.956 2.422 11.013 2.3906 0.9727 1.2979 52023TIP3 H266133 10.838 2.431 11.107 0.5136 -1.0707 -0.7193 52024TIP3 OH266134 10.280 3.559 10.601 -0.2939 -0.1871 0.2041 52024TIP3 H166135 10.210 3.591 10.658 -0.6538 0.0693 -0.3738 52024TIP3 H266136 10.324 3.638 10.571 -1.2752 -0.1883 -1.3416 52025TIP3 OH266137 6.760 2.529 8.491 -0.4361 -0.7339 -0.2155 52025TIP3 H166138 6.742 2.622 8.479 -1.5312 -0.5429 2.3010 52025TIP3 H266139 6.685 2.485 8.450 -0.5141 -0.4519 -0.3772 52026TIP3 OH266140 11.314 1.327 10.637 0.6179 -0.6292 0.2573 52026TIP3 H166141 11.258 1.380 10.694 -0.0455 -1.5437 0.4741 52026TIP3 H266142 11.312 1.373 10.552 -0.9802 -0.9697 0.0766 52027TIP3 OH266143 4.295 2.203 10.191 -0.0050 -0.3886 -0.4093 52027TIP3 H166144 4.362 2.137 10.210 -0.0441 -0.3388 -0.0897 52027TIP3 H266145 4.310 2.228 10.100 0.1218 -0.7121 -0.4784 52028TIP3 OH266146 3.296 0.996 8.422 0.5146 0.2839 -0.6333 52028TIP3 H166147 3.334 1.055 8.356 -1.5920 0.1309 -2.0585 52028TIP3 H266148 3.208 0.977 8.390 -0.5361 0.0176 2.1433 52029TIP3 OH266149 1.078 8.683 11.157 -0.2530 0.3405 -0.4099 52029TIP3 H166150 1.008 8.716 11.100 -0.8424 -0.0640 0.0679 52029TIP3 H266151 1.102 8.759 11.211 -1.7975 -0.0451 0.8734 52030TIP3 OH266152 4.748 5.155 12.458 0.1378 0.0832 -0.6020 52030TIP3 H166153 4.719 5.068 12.431 -0.9536 0.3412 -0.3263 52030TIP3 H266154 4.698 5.215 12.402 -0.3652 0.5611 0.3319 52031TIP3 OH266155 9.798 5.238 13.881 0.0298 0.2013 0.1999 52031TIP3 H166156 9.859 5.177 13.841 0.7755 0.2157 1.2601 52031TIP3 H266157 9.848 5.281 13.950 -0.2392 2.5898 -0.9761 52032TIP3 OH266158 5.716 6.580 8.682 0.3543 0.0461 0.3430 52032TIP3 H166159 5.740 6.648 8.619 2.3056 0.3739 1.3651 52032TIP3 H266160 5.621 6.577 8.679 0.2092 2.6540 0.0769 52033TIP3 OH266161 3.888 7.696 11.903 -0.0729 -0.2037 0.1485 52033TIP3 H166162 3.863 7.633 11.971 -1.2078 0.2326 0.1562 52033TIP3 H266163 3.914 7.641 11.829 -2.1064 -0.7578 -0.2294 52034TIP3 OH266164 3.680 7.815 8.542 -0.3144 0.2056 0.0108 52034TIP3 H166165 3.602 7.815 8.487 0.1353 1.6671 -0.6968 52034TIP3 H266166 3.647 7.827 8.631 -0.9502 -0.3200 -0.1460 52035TIP3 OH266167 10.721 8.550 14.351 0.1596 0.2139 -0.1374 52035TIP3 H166168 10.710 8.518 14.440 -0.0915 1.2486 0.2183 52035TIP3 H266169 10.668 8.491 14.298 -1.4373 0.8545 0.6780 52036TIP3 OH266170 1.506 10.816 13.235 0.1185 -0.3343 -0.5398 52036TIP3 H166171 1.448 10.822 13.311 0.5589 -2.3897 0.0285 52036TIP3 H266172 1.590 10.851 13.266 0.2467 -0.9955 -0.1217 52037TIP3 OH266173 5.505 1.530 10.597 -0.0202 -0.0713 0.3227 52037TIP3 H166174 5.505 1.480 10.678 0.0013 -0.3008 0.1806 52037TIP3 H266175 5.418 1.516 10.560 0.4603 -1.1479 -0.4274 52038TIP3 OH266176 0.014 1.718 8.238 -0.6808 -0.5097 -0.0423 52038TIP3 H166177 0.092 1.686 8.284 0.3406 -0.2262 -1.4976 52038TIP3 H266178 -0.001 1.653 8.169 -2.1692 -0.9196 0.6311 52039TIP3 OH266179 8.261 1.462 11.597 0.1538 -0.6967 0.0614 52039TIP3 H166180 8.173 1.427 11.614 -0.7875 1.1200 -0.8004 52039TIP3 H266181 8.288 1.420 11.515 -0.0486 -1.0020 0.1475 52040TIP3 OH266182 1.784 3.581 11.936 -0.4941 0.1557 0.3212 52040TIP3 H166183 1.790 3.487 11.952 -1.1046 0.1087 0.3065 52040TIP3 H266184 1.830 3.621 12.010 -1.1545 -0.1301 0.8967 52041TIP3 OH266185 4.215 10.652 11.234 -0.2690 -0.9297 -0.0066 52041TIP3 H166186 4.280 10.582 11.224 -0.1232 -1.3168 2.8753 52041TIP3 H266187 4.146 10.630 11.171 0.1982 -3.1492 0.1614 52042TIP3 OH266188 6.149 7.583 13.247 0.3974 -0.6499 0.2267 52042TIP3 H166189 6.112 7.665 13.280 -0.2731 -1.0913 0.6003 52042TIP3 H266190 6.129 7.519 13.315 0.4133 -1.2411 -0.3165 52043TIP3 OH266191 4.222 5.800 13.230 -0.2486 -0.4907 0.0637 52043TIP3 H166192 4.197 5.765 13.145 1.7819 -2.3608 0.1417 52043TIP3 H266193 4.287 5.867 13.210 -1.9074 1.1847 0.0630 52044TIP3 OH266194 2.169 0.826 10.705 -0.5691 0.4327 -0.2762 52044TIP3 H166195 2.126 0.824 10.620 -1.1102 -1.6746 -0.0238 52044TIP3 H266196 2.126 0.897 10.752 -2.1478 -0.0841 -0.8680 52045TIP3 OH266197 11.250 5.840 11.244 0.1436 -0.0211 -0.1617 52045TIP3 H166198 11.341 5.843 11.274 0.1891 2.2638 -0.3480 52045TIP3 H266199 11.251 5.890 11.163 -1.4759 0.9399 0.3902 52046TIP3 OH266200 10.683 0.048 7.916 0.0490 0.0166 -0.3827 52046TIP3 H166201 10.594 0.080 7.904 -0.4672 -1.5925 -1.0035 52046TIP3 H266202 10.735 0.098 7.853 -0.5814 0.2555 -0.7206 52047TIP3 OH266203 5.382 4.191 10.540 -0.3297 0.4809 0.5392 52047TIP3 H166204 5.371 4.195 10.446 0.1856 -0.5424 0.4126 52047TIP3 H266205 5.475 4.210 10.554 -0.5530 1.3562 0.9114 52048TIP3 OH266206 5.920 6.022 11.490 -0.1212 -0.2771 0.1794 52048TIP3 H166207 5.902 5.999 11.581 1.9813 0.8942 0.9661 52048TIP3 H266208 5.975 5.951 11.457 0.5597 0.1379 0.3977 52049TIP3 OH266209 10.843 3.943 14.041 -0.2585 0.3351 0.3623 52049TIP3 H166210 10.924 3.902 14.071 0.0357 1.2337 0.8549 52049TIP3 H266211 10.811 3.887 13.971 -0.2979 -1.1660 1.5483 52050TIP3 OH266212 6.470 5.825 14.582 -0.1575 -0.5135 -0.0286 52050TIP3 H166213 6.438 5.859 14.666 -0.5051 2.2384 -1.1710 52050TIP3 H266214 6.391 5.814 14.529 0.2389 0.3592 -0.8341 52051TIP3 OH266215 8.313 9.498 11.019 -0.4655 0.1227 0.1089 52051TIP3 H166216 8.257 9.455 10.955 -0.2141 0.1219 -0.1117 52051TIP3 H266217 8.394 9.518 10.972 0.7595 -2.2032 1.0592 52052TIP3 OH266218 6.422 7.126 8.153 0.0926 0.3179 0.0451 52052TIP3 H166219 6.418 7.031 8.161 0.6933 0.3617 0.9459 52052TIP3 H266220 6.453 7.156 8.238 -1.3391 1.4126 0.2154 52053TIP3 OH266221 2.787 4.547 9.752 -0.4906 -0.3770 0.0171 52053TIP3 H166222 2.778 4.642 9.746 -1.2079 -0.3138 1.5241 52053TIP3 H266223 2.697 4.514 9.751 -0.2163 -1.1711 -1.8738 52054TIP3 OH266224 0.225 5.162 11.445 -0.5626 0.1765 -0.2241 52054TIP3 H166225 0.261 5.140 11.360 -0.7309 0.7785 -0.4524 52054TIP3 H266226 0.301 5.179 11.500 -0.4356 -0.6795 -0.1136 52055TIP3 OH266227 3.244 10.438 10.100 0.5336 0.2418 -0.5694 52055TIP3 H166228 3.329 10.396 10.113 0.4119 0.6092 1.8870 52055TIP3 H266229 3.220 10.415 10.010 1.7039 -2.6659 -0.2746 52056TIP3 OH266230 10.077 9.085 12.419 0.2626 0.3728 0.1754 52056TIP3 H166231 10.091 9.047 12.333 -2.5085 -0.6383 0.0771 52056TIP3 H266232 10.109 9.019 12.480 1.5530 0.7802 -0.0314 52057TIP3 OH266233 6.297 9.793 15.113 0.5068 0.0063 -0.0208 52057TIP3 H166234 6.353 9.731 15.159 1.1110 -0.3697 -1.2114 52057TIP3 H266235 6.263 9.744 15.038 -2.8275 -0.3291 1.5067 52058TIP3 OH266236 1.534 2.521 8.646 -0.2059 0.2462 0.2315 52058TIP3 H166237 1.558 2.469 8.570 -0.8199 -0.4769 0.5233 52058TIP3 H266238 1.601 2.591 8.649 1.1890 -1.0414 0.3739 52059TIP3 OH266239 3.142 0.657 8.617 0.0179 0.0667 0.4664 52059TIP3 H166240 3.134 0.684 8.709 -1.0633 -1.0821 0.7437 52059TIP3 H266241 3.207 0.586 8.619 1.4639 1.3262 0.0198 52060TIP3 OH266242 2.367 6.777 8.926 0.1586 -0.2542 0.0812 52060TIP3 H166243 2.450 6.746 8.890 0.5134 1.0985 -0.3320 52060TIP3 H266244 2.306 6.772 8.853 -0.0722 -1.0233 0.3211 52061TIP3 OH266245 9.833 10.164 10.848 -0.1850 -0.1352 0.2188 52061TIP3 H166246 9.865 10.237 10.795 -0.0783 0.8764 1.6043 52061TIP3 H266247 9.738 10.171 10.845 -0.1720 0.2990 0.6326 52062TIP3 OH266248 6.541 9.850 7.791 0.2606 0.3028 -0.0806 52062TIP3 H166249 6.581 9.925 7.747 1.0532 -0.1182 -0.0893 52062TIP3 H266250 6.449 9.855 7.766 -0.2490 2.6937 1.8792 52063TIP3 OH266251 8.941 9.491 10.623 0.5114 -0.1439 0.0414 52063TIP3 H166252 8.930 9.585 10.638 1.5253 0.1517 -0.8888 52063TIP3 H266253 8.955 9.454 10.710 -1.7981 0.2603 0.6355 52064TIP3 OH266254 2.858 3.795 9.823 -0.1254 -0.0032 0.6159 52064TIP3 H166255 2.869 3.800 9.728 -1.7210 1.5322 0.4559 52064TIP3 H266256 2.913 3.865 9.857 -0.1644 -0.0468 0.7698 52065TIP3 OH266257 2.009 2.421 11.844 -0.5294 -0.3080 -0.2665 52065TIP3 H166258 1.934 2.372 11.811 -2.7419 0.9308 2.4592 52065TIP3 H266259 2.015 2.497 11.786 -2.5112 0.3913 0.3457 52066TIP3 OH266260 0.779 9.476 8.552 0.0627 -0.2473 -0.0420 52066TIP3 H166261 0.842 9.497 8.483 0.2248 1.7495 0.6580 52066TIP3 H266262 0.825 9.415 8.609 0.4804 -0.6810 -0.8197 52067TIP3 OH266263 7.592 0.988 12.677 0.3993 0.0234 -0.4895 52067TIP3 H166264 7.629 1.071 12.647 -1.0414 0.6202 -0.7108 52067TIP3 H266265 7.499 1.006 12.688 -0.1176 -1.7939 -1.4211 52068TIP3 OH266266 6.629 2.757 13.691 -0.4412 -0.5418 0.0056 52068TIP3 H166267 6.561 2.823 13.700 0.4874 0.4133 0.3284 52068TIP3 H266268 6.646 2.751 13.597 -1.7098 -1.6050 -0.1900 52069TIP3 OH266269 11.062 1.417 12.128 -0.5996 0.8652 -0.2833 52069TIP3 H166270 11.050 1.466 12.210 -1.0542 2.0826 -1.0403 52069TIP3 H266271 10.984 1.363 12.122 -0.3584 0.4415 0.2971 52070TIP3 OH266272 0.731 2.700 14.325 0.0497 0.0288 -0.0632 52070TIP3 H166273 0.677 2.763 14.277 0.1043 0.8212 0.8992 52070TIP3 H266274 0.764 2.641 14.257 1.3931 2.0283 -1.2544 52071TIP3 OH266275 10.253 5.190 12.504 0.9153 0.8518 0.5082 52071TIP3 H166276 10.306 5.222 12.431 1.8115 0.9163 1.1757 52071TIP3 H266277 10.293 5.228 12.582 -0.9862 2.1019 0.9492 52072TIP3 OH266278 5.920 8.898 9.001 -0.1752 -0.5022 -0.0972 52072TIP3 H166279 5.949 8.988 9.015 -1.8544 -0.1944 1.8297 52072TIP3 H266280 5.884 8.898 8.912 2.6505 -0.1384 -1.3535 52073TIP3 OH266281 1.777 3.800 8.403 -0.0957 -0.2158 0.0769 52073TIP3 H166282 1.785 3.758 8.318 0.6911 -0.8516 0.4509 52073TIP3 H266283 1.685 3.826 8.408 -0.4028 -1.1180 -0.5338 52074TIP3 OH266284 0.643 4.014 14.421 0.3909 -0.1457 0.2844 52074TIP3 H166285 0.693 3.972 14.351 1.0769 -1.1753 1.3394 52074TIP3 H266286 0.659 3.959 14.498 -0.4510 0.8654 1.2244 52075TIP3 OH266287 0.584 11.273 10.209 -0.2388 0.2343 -0.3137 52075TIP3 H166288 0.671 11.268 10.249 0.1531 -0.3516 -1.2059 52075TIP3 H266289 0.525 11.236 10.275 0.4466 -1.0833 -0.4084 52076TIP3 OH266290 3.336 10.436 8.242 -0.3678 0.0420 -0.3619 52076TIP3 H166291 3.355 10.520 8.283 0.7351 -0.3918 0.0656 52076TIP3 H266292 3.307 10.458 8.153 -0.1864 0.8720 -0.2178 52077TIP3 OH266293 9.366 4.348 8.545 0.0592 -0.2965 0.0039 52077TIP3 H166294 9.389 4.435 8.577 -1.6870 0.3174 -0.3265 52077TIP3 H266295 9.336 4.363 8.456 0.4478 -1.3593 -0.3191 52078TIP3 OH266296 3.905 11.264 8.713 -0.6549 0.2481 -0.7539 52078TIP3 H166297 3.850 11.293 8.786 2.2486 1.4509 1.1557 52078TIP3 H266298 3.920 11.344 8.663 -1.1000 -0.1900 -1.5941 52079TIP3 OH266299 2.803 7.364 8.663 -0.0841 -0.4303 0.1783 52079TIP3 H166300 2.885 7.377 8.615 -0.3996 -1.1908 -0.5764 52079TIP3 H266301 2.820 7.403 8.749 -0.2561 3.1000 -1.2099 52080TIP3 OH266302 11.319 8.840 10.511 0.4668 -0.4539 -0.0495 52080TIP3 H166303 11.290 8.753 10.540 3.7911 -1.8640 -0.3895 52080TIP3 H266304 11.371 8.872 10.585 1.2875 0.1033 -0.8463 52081TIP3 OH266305 3.971 9.450 8.632 0.5981 -0.5817 -0.6492 52081TIP3 H166306 3.958 9.539 8.599 -1.4055 -0.4602 0.3153 52081TIP3 H266307 4.048 9.457 8.689 0.0861 0.7111 -0.0641 52082TIP3 OH266308 3.913 9.884 13.510 0.0763 -0.4205 -0.0515 52082TIP3 H166309 3.935 9.972 13.542 -0.0340 -0.1077 -0.8216 52082TIP3 H266310 3.870 9.842 13.584 1.7251 -0.4644 0.9455 52083TIP3 OH266311 2.544 5.335 14.013 -0.2639 0.0005 -0.1281 52083TIP3 H166312 2.513 5.377 13.934 -0.4764 0.8182 0.3783 52083TIP3 H266313 2.604 5.398 14.052 1.5879 -1.2824 -0.7562 52084TIP3 OH266314 1.130 7.371 11.961 0.6220 0.3672 0.5598 52084TIP3 H166315 1.116 7.278 11.979 1.2475 0.4083 1.3333 52084TIP3 H266316 1.184 7.401 12.034 -0.5697 1.6231 0.9614 52085TIP3 OH266317 9.797 4.788 10.182 -0.0732 -0.7151 0.3092 52085TIP3 H166318 9.731 4.768 10.249 0.4093 -2.6101 0.2722 52085TIP3 H266319 9.867 4.832 10.231 -0.8589 0.3464 0.5326 52086TIP3 OH266320 0.333 9.075 11.170 0.2218 -0.0100 -0.4336 52086TIP3 H166321 0.365 8.987 11.189 1.2123 0.7862 2.0707 52086TIP3 H266322 0.278 9.097 11.245 1.7470 2.2596 0.1253 52087TIP3 OH266323 11.115 1.329 9.074 -0.3380 0.4160 0.1015 52087TIP3 H166324 11.187 1.266 9.086 -1.2655 -0.6149 0.5061 52087TIP3 H266325 11.060 1.290 9.006 -0.4281 1.2817 -0.3331 52088TIP3 OH266326 7.879 9.395 10.201 -0.0287 -0.2363 0.0339 52088TIP3 H166327 7.785 9.384 10.187 0.0777 -0.3031 -0.6752 52088TIP3 H266328 7.888 9.486 10.229 -0.1877 0.1634 -1.1432 52089TIP3 OH266329 10.836 5.780 12.525 0.4588 0.2113 -0.3735 52089TIP3 H166330 10.869 5.747 12.608 -0.0102 0.4056 -0.1072 52089TIP3 H266331 10.875 5.867 12.516 -0.2234 0.5841 0.1070 52090TIP3 OH266332 11.254 9.763 12.349 0.1075 -0.3280 0.1178 52090TIP3 H166333 11.315 9.694 12.323 -1.5455 -2.5299 1.7379 52090TIP3 H266334 11.257 9.826 12.276 2.6007 -1.4318 -0.8519 52091TIP3 OH266335 2.887 2.306 14.422 -0.1775 -0.4289 0.1651 52091TIP3 H166336 2.918 2.323 14.512 -0.2436 -1.2297 0.3411 52091TIP3 H266337 2.920 2.219 14.401 0.9591 0.2866 -1.0933 52092TIP3 OH266338 9.447 6.982 13.187 -0.0196 -0.0055 0.4039 52092TIP3 H166339 9.458 6.958 13.095 -1.0078 1.2957 -0.0793 52092TIP3 H266340 9.510 6.926 13.234 0.4210 -0.7655 -1.0338 52093TIP3 OH266341 6.366 2.152 10.994 -0.3820 -0.2305 0.7751 52093TIP3 H166342 6.344 2.221 11.056 -1.9399 0.0841 -0.0767 52093TIP3 H266343 6.350 2.071 11.041 -1.6970 0.0045 0.7586 52094TIP3 OH266344 0.552 5.201 12.807 0.1429 -0.5990 0.2043 52094TIP3 H166345 0.532 5.223 12.898 -1.7023 0.1398 -0.3389 52094TIP3 H266346 0.624 5.138 12.813 0.1758 -0.4363 2.1561 52095TIP3 OH266347 4.150 2.243 14.714 -0.2505 -0.0112 -0.8643 52095TIP3 H166348 4.180 2.317 14.766 0.9145 0.4086 -2.0748 52095TIP3 H266349 4.116 2.180 14.778 0.4224 0.7982 0.3172 52096TIP3 OH266350 1.667 10.785 13.438 -0.1839 -0.5879 -0.1840 52096TIP3 H166351 1.742 10.728 13.456 -0.2473 -0.8179 -0.6437 52096TIP3 H266352 1.693 10.870 13.474 1.4154 0.0651 -2.5901 52097TIP3 OH266353 8.180 6.689 13.743 0.9395 -0.2455 -0.2426 52097TIP3 H166354 8.098 6.731 13.718 -0.1801 -1.7695 0.7264 52097TIP3 H266355 8.247 6.733 13.691 -0.6798 -0.0218 -2.2185 52098TIP3 OH266356 4.357 2.766 10.893 -0.0118 -0.5335 -0.7021 52098TIP3 H166357 4.421 2.788 10.825 0.5192 1.0484 0.2580 52098TIP3 H266358 4.407 2.715 10.958 0.4330 1.0667 0.2591 52099TIP3 OH266359 7.226 0.932 13.279 0.2701 0.2876 -0.5592 52099TIP3 H166360 7.187 0.992 13.216 0.6001 -1.3517 -2.4542 52099TIP3 H266361 7.153 0.902 13.333 -0.3186 0.5444 -1.1977 52100TIP3 OH266362 9.308 4.125 9.558 0.3904 -0.0509 -0.5172 52100TIP3 H166363 9.390 4.079 9.536 0.2836 -0.6074 0.1972 52100TIP3 H266364 9.290 4.098 9.648 -1.2743 -0.9950 -1.0905 52101TIP3 OH266365 0.826 3.932 10.557 0.0917 -0.3769 -0.2154 52101TIP3 H166366 0.839 4.017 10.599 3.3478 -0.9934 0.3038 52101TIP3 H266367 0.871 3.940 10.473 1.0030 -1.7373 0.1145 52102TIP3 OH266368 5.909 8.108 12.499 -0.1502 -0.0489 -0.0885 52102TIP3 H166369 5.988 8.156 12.521 -0.5011 0.5154 -0.0518 52102TIP3 H266370 5.940 8.022 12.471 0.4507 0.0589 0.2429 52103TIP3 OH266371 10.094 1.382 9.106 0.3804 -0.4950 -0.0679 52103TIP3 H166372 10.006 1.418 9.093 1.2302 1.6203 -0.4682 52103TIP3 H266373 10.082 1.287 9.106 -1.7851 -0.2771 -0.8955 52104TIP3 OH266374 2.457 6.872 10.742 -0.2426 0.4090 0.7590 52104TIP3 H166375 2.377 6.925 10.741 0.2639 1.3797 3.4126 52104TIP3 H266376 2.426 6.782 10.756 -0.8863 0.7052 1.2602 52105TIP3 OH266377 11.162 9.033 10.394 -0.1154 -0.4857 0.5319 52105TIP3 H166378 11.067 9.032 10.405 -0.1640 2.7665 1.3719 52105TIP3 H266379 11.194 8.971 10.459 -1.5408 1.0226 2.7850 52106TIP3 OH266380 0.630 4.288 12.735 0.6103 0.5476 0.1383 52106TIP3 H166381 0.571 4.234 12.682 0.4196 0.5134 0.3855 52106TIP3 H266382 0.573 4.332 12.797 0.8670 0.3714 0.5029 52107TIP3 OH266383 4.688 1.956 8.176 0.0029 -0.0408 -0.3772 52107TIP3 H166384 4.609 1.906 8.197 -0.1815 0.6231 0.5667 52107TIP3 H266385 4.668 1.998 8.092 0.2471 -1.7007 -1.3055 52108TIP3 OH266386 9.997 10.557 13.313 0.1591 -0.5532 0.4756 52108TIP3 H166387 9.961 10.613 13.382 -0.7187 -0.7844 0.2137 52108TIP3 H266388 10.067 10.508 13.356 0.0852 -0.1882 1.0255 52109TIP3 OH266389 8.476 4.626 8.763 -0.2551 -0.0309 0.1943 52109TIP3 H166390 8.469 4.537 8.730 0.3942 0.6866 -2.1179 52109TIP3 H266391 8.388 4.662 8.758 -1.2128 -1.3792 4.1245 52110TIP3 OH266392 6.547 8.789 11.501 0.4343 -0.6468 0.3877 52110TIP3 H166393 6.494 8.788 11.422 2.7715 -1.4460 -1.2752 52110TIP3 H266394 6.487 8.817 11.570 -1.5269 0.8044 -1.7672 52111TIP3 OH266395 3.183 7.795 9.142 0.0254 0.0361 0.2200 52111TIP3 H166396 3.161 7.742 9.066 1.8109 2.2444 -1.9973 52111TIP3 H266397 3.267 7.761 9.172 -0.4542 -0.5269 0.9713 52112TIP3 OH266398 9.625 10.712 14.175 -0.0040 0.1938 0.1904 52112TIP3 H166399 9.666 10.689 14.259 0.6154 -0.9542 -0.4011 52112TIP3 H266400 9.585 10.797 14.190 0.9715 0.4672 1.3559 52113TIP3 OH266401 8.965 3.095 8.572 0.0728 0.1582 -0.0315 52113TIP3 H166402 9.027 3.167 8.559 0.9648 -0.8140 -1.5089 52113TIP3 H266403 8.946 3.064 8.484 0.8697 -2.3630 0.6151 52114TIP3 OH266404 0.874 4.484 13.692 -0.7120 0.4506 0.0298 52114TIP3 H166405 0.783 4.462 13.675 -0.4694 -0.4736 -0.1311 52114TIP3 H266406 0.910 4.406 13.734 -0.1542 1.0423 0.6825 52115TIP3 OH266407 1.587 8.120 14.254 -0.2409 -0.3687 -0.1043 52115TIP3 H166408 1.670 8.098 14.298 0.4497 2.7533 0.4196 52115TIP3 H266409 1.614 8.147 14.166 -0.9781 -1.1734 -0.5906 52116TIP3 OH266410 3.925 0.890 13.132 -0.0658 0.4290 -0.7079 52116TIP3 H166411 3.938 0.884 13.038 0.0740 -1.3292 -0.6107 52116TIP3 H266412 3.863 0.819 13.152 -0.2771 0.9326 0.4806 52117TIP3 OH266413 7.839 7.338 10.510 0.1134 0.2248 -0.5869 52117TIP3 H166414 7.862 7.279 10.438 0.0644 -0.8214 0.2300 52117TIP3 H266415 7.786 7.285 10.569 -2.9716 2.0389 -1.4998 52118TIP3 OH266416 7.448 0.492 7.477 -0.6551 -0.2083 -0.4507 52118TIP3 H166417 7.363 0.465 7.442 -1.1164 0.1431 0.3654 52118TIP3 H266418 7.512 0.456 7.415 -1.4531 1.0973 -2.1233 52119TIP3 OH266419 2.920 8.762 13.982 -0.1003 0.0548 0.3531 52119TIP3 H166420 2.912 8.843 13.931 -1.6250 0.1063 0.6244 52119TIP3 H266421 2.837 8.717 13.968 0.1851 -0.8075 1.3177 52120TIP3 OH266422 5.685 4.485 13.005 -0.1434 0.3284 0.3865 52120TIP3 H166423 5.649 4.460 13.090 1.1243 -3.5599 -0.0168 52120TIP3 H266424 5.621 4.454 12.942 2.2697 -4.2403 -0.2196 52121TIP3 OH266425 0.668 0.258 11.499 0.5387 0.3006 0.3210 52121TIP3 H166426 0.719 0.337 11.485 -2.5490 2.2714 -0.7140 52121TIP3 H266427 0.679 0.238 11.592 2.4781 1.0439 0.2984 52122TIP3 OH266428 7.638 4.319 12.393 0.1755 -0.4443 0.1436 52122TIP3 H166429 7.727 4.305 12.427 -0.1600 -0.6764 0.9654 52122TIP3 H266430 7.626 4.250 12.328 0.9375 0.1792 -0.6800 52123TIP3 OH266431 0.332 5.170 13.788 -0.2214 -0.2860 -0.3472 52123TIP3 H166432 0.347 5.187 13.695 0.0087 -3.5671 -1.0150 52123TIP3 H266433 0.239 5.146 13.793 -0.6258 1.3204 0.5793 52124TIP3 OH266434 11.447 2.059 11.123 0.4593 0.1786 0.6885 52124TIP3 H166435 11.472 1.966 11.119 -0.4081 -0.1052 1.5909 52124TIP3 H266436 11.491 2.093 11.201 1.2436 0.6867 0.0387 52125TIP3 OH266437 10.175 2.306 11.901 -0.2843 0.0303 -0.5737 52125TIP3 H166438 10.183 2.382 11.958 -0.8494 0.2309 -0.7521 52125TIP3 H266439 10.191 2.340 11.813 -0.3456 -0.0893 -0.6311 52126TIP3 OH266440 9.068 5.475 12.253 -0.2169 0.3220 0.6850 52126TIP3 H166441 9.137 5.442 12.311 -0.3600 1.8230 1.7712 52126TIP3 H266442 9.032 5.550 12.299 -0.4229 1.5216 -1.3189 52127TIP3 OH266443 1.361 1.132 13.655 0.1556 -0.4731 -0.3363 52127TIP3 H166444 1.455 1.126 13.675 0.1878 0.3295 -0.2055 52127TIP3 H266445 1.330 1.042 13.659 1.1796 -0.9182 -1.6824 52128TIP3 OH266446 5.463 4.228 11.860 0.5572 0.1858 -0.4998 52128TIP3 H166447 5.395 4.295 11.846 1.7311 1.2119 -1.5502 52128TIP3 H266448 5.516 4.231 11.781 0.5138 -2.2205 -0.7062 52129TIP3 OH266449 9.847 6.156 8.419 -0.0263 -0.5870 0.5848 52129TIP3 H166450 9.941 6.144 8.430 0.1560 0.1083 -0.0844 52129TIP3 H266451 9.832 6.248 8.443 -0.0670 0.1276 -1.9173 52130TIP3 OH266452 10.488 10.673 8.947 0.0105 -0.2304 -0.2328 52130TIP3 H166453 10.506 10.615 9.021 -0.9114 0.5263 0.6057 52130TIP3 H266454 10.398 10.652 8.922 -0.0810 0.3389 -0.3856 52131TIP3 OH266455 5.547 8.762 12.205 0.4274 0.1380 -0.3772 52131TIP3 H166456 5.531 8.850 12.171 0.4293 0.8046 1.2293 52131TIP3 H266457 5.494 8.704 12.151 -1.6738 1.4459 0.1790 52132TIP3 OH266458 10.504 8.635 13.550 0.3639 -0.2661 -0.2844 52132TIP3 H166459 10.557 8.676 13.618 -0.4949 1.9562 -0.8584 52132TIP3 H266460 10.414 8.661 13.571 -0.2858 -2.1201 -0.5686 52133TIP3 OH266461 6.095 0.088 12.621 -0.6628 0.5925 -0.6447 52133TIP3 H166462 6.145 0.116 12.545 0.1605 -0.6130 -0.5724 52133TIP3 H266463 6.005 0.080 12.590 0.0768 -2.7582 -2.3557 52134TIP3 OH266464 2.078 1.491 14.053 -0.2853 0.5509 -0.3094 52134TIP3 H166465 2.112 1.457 13.970 -2.1801 0.9608 -1.3206 52134TIP3 H266466 2.058 1.414 14.105 2.6044 0.2965 0.5648 52135TIP3 OH266467 8.567 7.432 7.679 -0.2821 0.0587 0.0297 52135TIP3 H166468 8.557 7.493 7.606 0.6127 -2.4090 -2.3210 52135TIP3 H266469 8.655 7.448 7.713 -0.2185 0.3627 -0.2770 52136TIP3 OH266470 4.904 9.849 7.473 0.7433 -0.4117 -0.5759 52136TIP3 H166471 4.980 9.866 7.419 1.2105 1.5603 0.5884 52136TIP3 H266472 4.930 9.778 7.531 2.4103 1.3707 0.9888 52137TIP3 OH266473 1.522 3.250 8.030 0.3149 -0.3418 -0.2397 52137TIP3 H166474 1.448 3.198 7.997 0.1012 -0.8318 0.9549 52137TIP3 H266475 1.596 3.189 8.029 0.1099 -0.6267 0.9743 52138TIP3 OH266476 3.904 0.716 13.934 0.0964 -0.0596 0.7920 52138TIP3 H166477 3.899 0.620 13.936 0.9667 -0.1073 0.7593 52138TIP3 H266478 3.962 0.739 14.006 -2.2756 0.6324 2.6264 52139TIP3 OH266479 2.221 8.580 14.144 -0.7262 -0.2378 -0.0979 52139TIP3 H166480 2.201 8.637 14.070 -0.5966 0.0102 0.0591 52139TIP3 H266481 2.136 8.559 14.182 -0.9095 -1.3450 -1.0375 52140TIP3 OH266482 8.155 4.871 13.824 -0.4167 -0.3682 -0.2570 52140TIP3 H166483 8.166 4.913 13.909 -2.0135 -0.7142 0.1491 52140TIP3 H266484 8.180 4.939 13.761 -0.0438 0.1694 0.4512 52141TIP3 OH266485 5.387 3.494 9.494 0.3987 -0.7777 1.1642 52141TIP3 H166486 5.443 3.417 9.496 1.2156 -0.2370 0.1286 52141TIP3 H266487 5.344 3.494 9.580 -0.8464 -3.2276 0.6161 52142TIP3 OH266488 4.709 8.184 12.361 -0.2314 0.1752 0.1389 52142TIP3 H166489 4.726 8.221 12.448 1.5716 -0.8104 0.2496 52142TIP3 H266490 4.746 8.248 12.300 1.8133 -0.8140 0.2809 52143TIP3 OH266491 10.216 10.881 11.397 -0.1143 -0.0024 -0.0604 52143TIP3 H166492 10.195 10.974 11.400 -0.6239 -0.0097 -2.2055 52143TIP3 H266493 10.277 10.868 11.470 -1.0459 1.7125 1.0986 52144TIP3 OH266494 10.207 10.781 10.621 -0.9147 0.2516 0.4537 52144TIP3 H166495 10.132 10.727 10.645 -1.7252 1.8435 1.6463 52144TIP3 H266496 10.278 10.749 10.676 -1.7599 1.2888 2.2172 52145TIP3 OH266497 1.881 10.737 10.518 -0.3242 0.1334 -0.1672 52145TIP3 H166498 1.845 10.716 10.604 0.0314 1.2454 0.2749 52145TIP3 H266499 1.868 10.832 10.509 -0.2249 0.0578 -1.2801 52146TIP3 OH266500 2.481 3.186 10.672 0.4210 0.3116 -0.5377 52146TIP3 H166501 2.553 3.129 10.644 0.2792 0.5107 -1.3417 52146TIP3 H266502 2.471 3.167 10.765 0.0500 -1.3581 -0.8744 52147TIP3 OH266503 1.356 6.078 13.476 0.0902 -0.4831 0.2282 52147TIP3 H166504 1.294 6.023 13.428 0.4944 0.1158 -1.0233 52147TIP3 H266505 1.395 6.020 13.541 -0.1618 -1.4340 -0.4574 52148TIP3 OH266506 5.529 4.766 10.289 0.0172 0.0900 0.4746 52148TIP3 H166507 5.545 4.687 10.340 0.8581 0.5042 0.8756 52148TIP3 H266508 5.436 4.760 10.264 -0.1942 -0.5196 1.3603 52149TIP3 OH266509 8.185 4.050 9.437 -0.2198 0.8552 0.0247 52149TIP3 H166510 8.155 4.044 9.528 0.9595 -0.1134 0.3666 52149TIP3 H266511 8.107 4.030 9.385 -0.3160 -1.2767 0.8856 52150TIP3 OH266512 0.987 1.499 14.007 0.8399 -0.2351 0.4405 52150TIP3 H166513 1.022 1.431 13.951 0.3681 1.2544 -1.7854 52150TIP3 H266514 1.026 1.580 13.975 -2.9178 1.2847 -0.9777 52151TIP3 OH266515 8.084 8.546 13.184 -0.0033 -0.6817 0.1986 52151TIP3 H166516 8.135 8.475 13.223 0.2556 0.0488 1.1988 52151TIP3 H266517 8.003 8.504 13.156 0.3980 -1.4930 0.2282 52152TIP3 OH266518 5.312 10.221 12.776 0.0607 0.1849 0.0790 52152TIP3 H166519 5.395 10.174 12.773 -0.3120 -0.4836 0.1450 52152TIP3 H266520 5.291 10.241 12.685 -0.2474 -0.6116 -0.0296 52153TIP3 OH266521 9.385 9.811 12.392 0.4790 0.0996 -0.3386 52153TIP3 H166522 9.330 9.736 12.414 0.7123 0.1787 0.5310 52153TIP3 H266523 9.362 9.831 12.301 -0.2612 -0.4354 -0.2785 52154TIP3 OH266524 6.323 10.646 13.377 -0.4216 -0.0427 0.3356 52154TIP3 H166525 6.394 10.709 13.371 -1.5711 1.3681 0.8605 52154TIP3 H266526 6.360 10.573 13.426 1.0401 0.0609 -0.5629 52155TIP3 OH266527 5.258 0.505 9.625 -0.4562 0.1861 -0.1025 52155TIP3 H166528 5.325 0.518 9.558 0.4168 1.5000 0.9681 52155TIP3 H266529 5.186 0.462 9.579 0.4972 0.1543 -1.6424 52156TIP3 OH266530 5.124 0.531 8.432 0.0821 -0.2357 -0.0245 52156TIP3 H166531 5.121 0.436 8.442 -1.3814 -0.0239 2.6710 52156TIP3 H266532 5.203 0.557 8.479 -0.0793 -0.0779 0.1644 52157TIP3 OH266533 3.502 4.933 13.930 0.6200 -0.6769 0.2657 52157TIP3 H166534 3.488 4.840 13.915 -0.9396 -0.1430 -2.2344 52157TIP3 H266535 3.540 4.965 13.848 -0.8936 1.2234 0.2283 52158TIP3 OH266536 7.866 2.923 8.888 -0.3585 -0.1415 -0.1454 52158TIP3 H166537 7.950 2.968 8.886 -0.3630 -0.1425 -0.4821 52158TIP3 H266538 7.874 2.860 8.959 -0.7129 1.0869 1.0283 52159TIP3 OH266539 9.268 4.105 14.601 -0.1416 -0.0204 -0.4731 52159TIP3 H166540 9.307 4.062 14.677 2.1884 -0.3358 -1.7399 52159TIP3 H266541 9.196 4.048 14.575 1.5825 -2.1601 -0.8712 52160TIP3 OH266542 5.472 11.323 8.944 0.3217 0.5575 -0.2247 52160TIP3 H166543 5.392 11.370 8.921 -0.6049 -1.3067 -1.0482 52160TIP3 H266544 5.515 11.305 8.860 -0.2639 -1.5162 -0.1541 52161TIP3 OH266545 7.724 6.897 11.724 0.2254 -0.2880 -0.0889 52161TIP3 H166546 7.739 6.817 11.673 0.9810 -0.7086 0.7820 52161TIP3 H266547 7.774 6.964 11.679 0.8945 -0.6604 0.0856 52162TIP3 OH266548 2.748 2.714 8.759 -0.2088 -0.5366 0.1029 52162TIP3 H166549 2.768 2.800 8.721 -0.9358 -0.9465 -1.2692 52162TIP3 H266550 2.753 2.728 8.854 1.0600 0.6715 -0.1176 52163TIP3 OH266551 7.577 0.282 11.917 0.6696 0.0224 0.2182 52163TIP3 H166552 7.482 0.288 11.919 0.6399 1.0707 -1.8337 52163TIP3 H266553 7.595 0.188 11.920 -0.3949 -0.1558 1.2450 52164TIP3 OH266554 9.770 8.949 13.408 0.3666 -0.3619 -0.3654 52164TIP3 H166555 9.768 8.976 13.500 0.5684 0.0029 -0.4634 52164TIP3 H266556 9.782 8.854 13.411 0.5977 -0.3259 -0.0140 52165TIP3 OH266557 10.417 4.146 10.099 -0.2822 0.4063 -0.2684 52165TIP3 H166558 10.376 4.162 10.014 -0.0944 -1.4877 -0.7555 52165TIP3 H266559 10.472 4.069 10.085 -0.3186 -0.0089 1.6008 52166TIP3 OH266560 10.895 0.911 10.708 -0.3419 0.0167 0.1523 52166TIP3 H166561 10.974 0.964 10.719 -0.7003 0.6090 -0.0426 52166TIP3 H266562 10.867 0.890 10.798 0.1823 -0.4278 0.2162 52167TIP3 OH266563 7.573 3.280 12.551 0.4860 0.7212 -0.6830 52167TIP3 H166564 7.549 3.308 12.463 -1.0074 1.3689 -0.1158 52167TIP3 H266565 7.635 3.209 12.538 0.2720 0.7881 -2.2568 52168TIP3 OH266566 7.909 5.903 10.343 0.1437 0.3170 0.3881 52168TIP3 H166567 7.904 5.808 10.336 -2.0300 0.3898 0.3562 52168TIP3 H266568 8.000 5.924 10.322 1.1637 -1.8703 2.1614 52169TIP3 OH266569 0.145 9.966 9.324 0.3358 -0.1050 -0.2272 52169TIP3 H166570 0.187 9.891 9.281 -0.0097 -1.0826 1.0668 52169TIP3 H266571 0.087 9.926 9.390 -1.4126 1.2377 -0.8602 52170TIP3 OH266572 11.531 3.426 8.345 -0.2860 -0.0065 -0.6757 52170TIP3 H166573 11.486 3.354 8.389 -1.0093 -0.1552 -1.6030 52170TIP3 H266574 11.550 3.392 8.257 2.7438 -0.3639 0.0063 52171TIP3 OH266575 2.998 7.033 12.265 -0.0646 0.4216 -0.2167 52171TIP3 H166576 3.061 7.074 12.324 1.7383 0.8729 -2.2915 52171TIP3 H266577 2.917 7.082 12.276 1.2008 2.6952 -0.5112 52172TIP3 OH266578 10.529 5.548 10.103 0.3015 -0.3092 -0.1475 52172TIP3 H166579 10.509 5.467 10.056 2.6580 -1.7141 1.0884 52172TIP3 H266580 10.613 5.576 10.068 1.1671 -0.3182 1.8314 52173TIP3 OH266581 7.190 9.439 9.935 -0.0134 -0.0488 -0.3692 52173TIP3 H166582 7.240 9.442 10.017 0.5214 -1.4436 -0.6251 52173TIP3 H266583 7.186 9.346 9.912 0.0704 0.3329 -2.0689 52174TIP3 OH266584 3.753 4.890 11.695 0.4891 -0.2725 -0.4024 52174TIP3 H166585 3.811 4.965 11.711 1.6941 -1.1021 -0.7548 52174TIP3 H266586 3.668 4.930 11.679 0.8167 0.9644 0.6512 52175TIP3 OH266587 2.342 6.342 11.804 0.0056 -0.8095 -0.4513 52175TIP3 H166588 2.272 6.362 11.866 -1.4184 -0.4567 -2.0761 52175TIP3 H266589 2.416 6.317 11.858 -0.9352 0.1907 1.4004 52176TIP3 OH266590 11.568 2.038 9.666 0.9273 -1.2526 0.2812 52176TIP3 H166591 11.619 2.085 9.600 0.0707 0.6515 0.8843 52176TIP3 H266592 11.539 1.958 9.623 2.2242 -1.1229 -0.8956 52177TIP3 OH266593 0.236 10.413 14.796 -0.3870 -0.3315 -0.1417 52177TIP3 H166594 0.230 10.444 14.886 0.1958 0.8799 -0.5017 52177TIP3 H266595 0.331 10.409 14.779 -0.3922 -2.6709 -0.0167 52178TIP3 OH266596 3.956 0.828 13.680 -0.0282 1.0083 0.2118 52178TIP3 H166597 3.914 0.786 13.755 2.1633 0.1752 1.0335 52178TIP3 H266598 3.920 0.783 13.603 -1.5931 1.2314 0.7832 52179TIP3 OH266599 7.662 7.864 11.175 -0.3471 0.3035 -0.0018 52179TIP3 H166600 7.684 7.806 11.102 0.1454 0.3924 0.0754 52179TIP3 H266601 7.708 7.826 11.250 -1.3761 -0.1694 0.4083 52180TIP3 OH266602 10.555 2.230 9.411 -0.1534 -0.5710 0.3298 52180TIP3 H166603 10.528 2.179 9.488 -0.9872 -1.7168 -0.7010 52180TIP3 H266604 10.492 2.207 9.343 1.6024 -0.9466 -1.2478 52181TIP3 OH266605 0.034 1.216 12.764 -0.0682 -0.3803 0.3946 52181TIP3 H166606 0.038 1.148 12.832 1.6691 -0.0843 0.6536 52181TIP3 H266607 0.076 1.292 12.804 0.9050 -0.1670 -0.9496 52182TIP3 OH266608 0.095 5.501 12.543 -0.2050 -0.0167 0.0407 52182TIP3 H166609 0.058 5.423 12.503 1.5880 -1.4770 1.0450 52182TIP3 H266610 0.179 5.514 12.498 -0.2465 1.0465 0.2286 52183TIP3 OH266611 4.311 10.231 9.478 -0.0496 0.5764 -0.3680 52183TIP3 H166612 4.344 10.183 9.554 -0.7527 -0.4738 -0.7005 52183TIP3 H266613 4.280 10.314 9.514 1.6789 1.0492 0.1413 52184TIP3 OH266614 1.108 8.547 13.265 0.5265 -0.5680 0.2277 52184TIP3 H166615 1.120 8.591 13.350 -1.0601 0.9856 -0.2892 52184TIP3 H266616 1.024 8.502 13.273 1.2018 -1.9309 0.0493 52185TIP3 OH266617 11.201 1.070 14.665 0.2630 0.0847 0.1593 52185TIP3 H166618 11.279 1.110 14.626 -0.0453 -0.7405 -1.3821 52185TIP3 H266619 11.130 1.130 14.643 0.4973 1.1541 2.0906 52186TIP3 OH266620 2.307 5.240 12.777 0.1525 -0.4145 -0.4169 52186TIP3 H166621 2.328 5.334 12.782 -0.2496 -0.2741 -1.2001 52186TIP3 H266622 2.253 5.232 12.698 -1.6791 -0.9530 0.8304 52187TIP3 OH266623 4.137 6.592 8.806 -0.0314 0.5694 -0.2459 52187TIP3 H166624 4.163 6.681 8.830 0.1528 0.4996 -0.1830 52187TIP3 H266625 4.097 6.557 8.885 -1.2977 1.0403 -0.6555 52188TIP3 OH266626 10.248 7.539 13.168 0.0806 -0.1990 -0.4231 52188TIP3 H166627 10.258 7.634 13.166 -0.8083 -0.0949 -2.2694 52188TIP3 H266628 10.202 7.521 13.249 0.7133 0.8764 0.1993 52189TIP3 OH266629 0.211 4.155 13.272 0.5103 -0.3990 0.0674 52189TIP3 H166630 0.223 4.126 13.363 -0.4717 -1.8165 -0.2365 52189TIP3 H266631 0.295 4.136 13.230 0.9779 0.2779 0.6567 52190TIP3 OH266632 6.229 6.839 14.513 -0.4085 -0.3342 -0.0811 52190TIP3 H166633 6.252 6.766 14.456 -0.5154 -0.6000 0.2090 52190TIP3 H266634 6.272 6.819 14.596 0.6035 0.5739 -0.3684 52191TIP3 OH266635 10.947 6.701 14.225 -0.0570 -0.0788 0.6543 52191TIP3 H166636 10.997 6.629 14.187 -0.2197 0.5898 -0.8801 52191TIP3 H266637 10.994 6.722 14.306 0.2809 -1.5495 0.8762 52192TIP3 OH266638 10.671 2.016 8.008 0.1443 -0.0770 -0.6061 52192TIP3 H166639 10.675 1.923 7.986 -0.0550 0.1669 -1.7202 52192TIP3 H266640 10.724 2.024 8.088 -0.7382 -1.3145 0.1437 52193TIP3 OH266641 6.602 4.384 12.745 -0.0185 0.0756 -0.5223 52193TIP3 H166642 6.600 4.289 12.729 1.5616 0.1600 -1.5061 52193TIP3 H266643 6.596 4.393 12.840 0.6497 -1.0671 -0.3514 52194TIP3 OH266644 4.024 2.354 9.004 -0.0685 0.1002 -0.5282 52194TIP3 H166645 4.113 2.326 9.025 -0.6219 -0.5958 1.0679 52194TIP3 H266646 3.991 2.285 8.945 0.5161 0.4944 -1.3296 52195TIP3 OH266647 7.812 1.250 11.038 -0.2666 0.0358 -0.5227 52195TIP3 H166648 7.860 1.300 11.103 -1.8999 0.9208 0.0422 52195TIP3 H266649 7.853 1.163 11.040 -0.3555 -0.0117 1.7879 52196TIP3 OH266650 9.127 10.893 11.706 -0.0376 -0.0112 0.0484 52196TIP3 H166651 9.180 10.963 11.667 -0.8329 1.1337 0.9636 52196TIP3 H266652 9.116 10.830 11.635 1.9693 0.0218 -0.3687 52197TIP3 OH266653 6.281 6.620 14.167 0.1608 -0.5814 -0.0601 52197TIP3 H166654 6.215 6.688 14.156 -1.7908 -2.1970 1.1854 52197TIP3 H266655 6.295 6.615 14.262 0.6526 -1.5573 -0.1733 52198TIP3 OH266656 8.455 4.731 13.494 -0.6983 0.0895 0.0166 52198TIP3 H166657 8.514 4.662 13.463 -0.6733 -1.3760 2.9750 52198TIP3 H266658 8.387 4.737 13.427 0.0897 -1.7746 -1.0188 52199TIP3 OH266659 10.570 8.963 14.059 0.4508 0.2174 -0.3441 52199TIP3 H166660 10.477 8.944 14.069 0.4754 -0.0796 -0.6987 52199TIP3 H266661 10.574 9.058 14.047 0.2061 0.2440 -0.2181 52200TIP3 OH266662 10.221 5.537 12.457 0.1754 0.1064 -0.6205 52200TIP3 H166663 10.261 5.509 12.375 0.3927 -0.1520 -0.4260 52200TIP3 H266664 10.236 5.632 12.460 2.4430 -0.2364 0.3588 52201TIP3 OH266665 7.501 9.581 11.920 -0.1533 0.4978 0.0800 52201TIP3 H166666 7.537 9.525 11.851 -2.5554 -0.7559 -0.2499 52201TIP3 H266667 7.430 9.629 11.878 1.0986 3.0322 0.6568 52202TIP3 OH266668 7.318 10.112 12.952 0.6225 -0.3328 0.1522 52202TIP3 H166669 7.412 10.102 12.965 1.0420 -0.4192 -2.4229 52202TIP3 H266670 7.309 10.138 12.860 -1.7438 2.2396 0.9787 52203TIP3 OH266671 7.328 5.232 13.504 0.2672 -0.2041 -0.0169 52203TIP3 H166672 7.344 5.138 13.502 -1.7748 -0.5912 -0.1864 52203TIP3 H266673 7.368 5.265 13.423 -0.2198 -1.1602 -0.6649 52204TIP3 OH266674 2.419 4.544 13.750 0.1738 -0.5105 -0.1972 52204TIP3 H166675 2.437 4.505 13.665 -0.4470 -0.8912 -0.1583 52204TIP3 H266676 2.324 4.540 13.759 0.3115 -1.6947 1.0833 52205TIP3 OH266677 3.064 2.731 8.339 0.1687 -0.4592 -0.5247 52205TIP3 H166678 3.153 2.732 8.303 1.5382 1.0366 2.5043 52205TIP3 H266679 3.073 2.685 8.422 -2.1360 -1.0928 -0.5653 52206TIP3 OH266680 3.115 1.243 14.246 -0.3939 0.6258 0.0108 52206TIP3 H166681 3.031 1.269 14.286 -0.4587 -0.0939 0.3553 52206TIP3 H266682 3.136 1.315 14.187 -0.4772 1.5473 1.0719 52207TIP3 OH266683 5.253 0.079 8.122 -0.3092 0.2693 0.0264 52207TIP3 H166684 5.228 0.009 8.182 1.4382 -0.2184 0.2529 52207TIP3 H266685 5.264 0.156 8.178 -1.6590 0.6000 -0.1385 52208TIP3 OH266686 5.910 3.685 9.438 -0.5249 0.0894 0.2768 52208TIP3 H166687 5.828 3.734 9.446 0.1597 1.3508 -0.1451 52208TIP3 H266688 5.904 3.616 9.505 -2.9375 -1.3853 -1.3148 52209TIP3 OH266689 8.522 5.605 8.964 -0.4687 -0.2208 -0.4362 52209TIP3 H166690 8.449 5.648 8.920 1.2826 0.5653 -2.8067 52209TIP3 H266691 8.532 5.652 9.047 -1.2156 1.1718 -1.1163 52210TIP3 OH266692 5.001 1.920 13.750 0.5571 -0.1390 -0.6412 52210TIP3 H166693 4.949 1.847 13.716 0.3486 0.0821 -0.8020 52210TIP3 H266694 5.002 1.984 13.678 0.9473 -0.0894 -0.5928 52211TIP3 OH266695 4.164 4.030 14.021 -0.5068 -0.1205 0.0074 52211TIP3 H166696 4.108 4.003 13.949 0.3617 1.7213 -1.4407 52211TIP3 H266697 4.119 3.999 14.100 -3.0319 0.4118 -1.1390 52212TIP3 OH266698 9.823 3.636 11.362 -0.6835 -0.7815 -0.4286 52212TIP3 H166699 9.841 3.727 11.338 2.0575 -1.1299 -0.0630 52212TIP3 H266700 9.751 3.609 11.305 -0.4310 1.1237 -1.7235 52213TIP3 OH266701 6.637 4.529 14.468 -0.0228 0.7127 -0.3967 52213TIP3 H166702 6.716 4.476 14.459 -0.3549 -0.0281 0.7804 52213TIP3 H266703 6.568 4.477 14.426 -0.1478 0.6987 -0.1749 52214TIP3 OH266704 6.992 9.321 10.522 -0.3843 -0.1368 0.6005 52214TIP3 H166705 6.989 9.279 10.436 -0.6288 -1.1289 1.0784 52214TIP3 H266706 6.965 9.412 10.505 0.5911 -0.0265 -0.5237 52215TIP3 OH266707 0.338 0.522 10.683 0.3479 0.1973 0.3824 52215TIP3 H166708 0.404 0.453 10.686 0.0019 -0.3708 -2.6160 52215TIP3 H266709 0.384 0.599 10.649 -0.2039 0.1567 -0.5039 52216TIP3 OH266710 4.097 9.853 12.673 0.1346 -0.2448 0.1009 52216TIP3 H166711 4.108 9.758 12.672 -0.1855 -0.2952 0.7813 52216TIP3 H266712 4.010 9.867 12.711 0.8577 0.3512 1.6307 52217TIP3 OH266713 9.255 5.793 8.455 -0.0653 -0.0768 -0.6003 52217TIP3 H166714 9.217 5.800 8.367 0.2294 -1.5281 -0.8624 52217TIP3 H266715 9.281 5.702 8.463 -0.2862 -0.0161 1.0999 52218TIP3 OH266716 8.836 9.598 12.039 -0.4380 0.1432 -0.7462 52218TIP3 H166717 8.887 9.542 11.981 0.1406 -0.9192 0.7292 52218TIP3 H266718 8.749 9.558 12.042 -0.6006 0.4519 -1.2024 52219TIP3 OH266719 8.178 3.176 13.999 0.5542 0.4871 -0.0648 52219TIP3 H166720 8.167 3.104 13.936 0.4996 0.7300 -0.3371 52219TIP3 H266721 8.260 3.157 14.043 0.0497 -0.2777 0.5714 52220TIP3 OH266722 7.743 7.933 11.445 0.0018 -0.1488 0.6915 52220TIP3 H166723 7.812 7.977 11.494 0.3719 -1.5273 1.4604 52220TIP3 H266724 7.741 7.845 11.481 -0.3091 -0.9580 -1.2008 52221TIP3 OH266725 6.838 8.677 8.125 0.1816 0.3838 -0.1106 52221TIP3 H166726 6.906 8.663 8.059 -0.8414 0.2225 -1.1780 52221TIP3 H266727 6.862 8.760 8.166 1.0956 0.2621 -0.3716 52222TIP3 OH266728 11.298 0.921 10.586 0.3637 -0.3869 0.1414 52222TIP3 H166729 11.316 0.963 10.502 0.0423 -1.1303 -0.3091 52222TIP3 H266730 11.264 0.991 10.641 -0.1978 -0.0654 -0.6009 52223TIP3 OH266731 5.554 0.127 11.494 0.1324 -0.0964 0.3999 52223TIP3 H166732 5.580 0.037 11.514 0.5556 0.2588 1.5361 52223TIP3 H266733 5.478 0.143 11.549 1.5784 1.0426 2.1716 52224TIP3 OH266734 6.491 7.074 13.277 0.3451 0.7520 -0.3470 52224TIP3 H166735 6.513 7.028 13.358 -0.6484 0.2597 -0.3355 52224TIP3 H266736 6.440 7.150 13.306 -2.1632 -0.7228 -0.5715 52225TIP3 OH266737 0.225 0.600 8.726 0.4878 -0.1353 -0.5436 52225TIP3 H166738 0.247 0.547 8.649 0.5136 1.8343 -1.9929 52225TIP3 H266739 0.308 0.638 8.753 0.4210 -0.5574 0.2927 52226TIP3 OH266740 3.848 10.951 14.259 -0.2682 0.0865 -0.2163 52226TIP3 H166741 3.933 10.931 14.298 0.0315 -1.3454 -1.4803 52226TIP3 H266742 3.818 11.030 14.304 0.8088 -0.5165 1.6401 52227TIP3 OH266743 2.717 8.408 10.557 0.3300 -0.6680 -0.0486 52227TIP3 H166744 2.628 8.442 10.565 0.4511 0.2230 -2.0135 52227TIP3 H266745 2.773 8.480 10.586 0.4704 -0.5440 -0.6243 52228TIP3 OH266746 4.769 1.844 12.572 0.1644 -0.1894 -0.4719 52228TIP3 H166747 4.716 1.798 12.637 0.3837 -0.4256 -0.4605 52228TIP3 H266748 4.813 1.775 12.524 1.1388 0.0300 0.0856 52229TIP3 OH266749 1.560 4.386 12.318 0.4439 1.0800 -0.6423 52229TIP3 H166750 1.549 4.291 12.319 -0.2726 1.1516 -1.1869 52229TIP3 H266751 1.604 4.404 12.235 1.2280 1.1700 -0.2211 52230TIP3 OH266752 7.293 3.334 15.029 -0.7087 -0.3459 -0.2356 52230TIP3 H166753 7.282 3.277 14.953 0.7045 -0.5244 -0.3292 52230TIP3 H266754 7.227 3.403 15.017 -0.6345 -0.4790 -1.5298 52231TIP3 OH266755 6.327 7.889 9.115 -0.0483 -0.3288 0.3699 52231TIP3 H166756 6.322 7.874 9.020 0.0408 -0.4167 0.3789 52231TIP3 H266757 6.386 7.821 9.146 -2.3741 -2.2092 0.9200 52232TIP3 OH266758 5.086 3.317 8.547 -0.1479 0.9188 -0.0103 52232TIP3 H166759 5.147 3.389 8.529 1.8095 -0.3337 1.2816 52232TIP3 H266760 5.003 3.361 8.566 1.1791 2.9489 1.6288 52233TIP3 OH266761 5.835 6.497 14.880 -0.0690 0.3847 -0.6071 52233TIP3 H166762 5.857 6.416 14.925 -3.7320 -1.1565 -1.1944 52233TIP3 H266763 5.823 6.562 14.950 -1.3007 -0.7899 0.3244 52234TIP3 OH266764 1.440 6.347 12.243 -0.1698 -0.1807 -0.2508 52234TIP3 H166765 1.352 6.320 12.269 0.2740 0.1722 1.8041 52234TIP3 H266766 1.429 6.436 12.209 -0.6833 -0.3716 -0.5951 52235TIP3 OH266767 6.227 11.480 15.341 -0.0675 0.3222 0.2346 52235TIP3 H166768 6.156 11.542 15.327 -0.5473 -0.4503 -0.8832 52235TIP3 H266769 6.186 11.404 15.382 -0.2368 -0.7537 -1.8092 52236TIP3 OH266770 5.102 7.895 12.551 0.6715 -0.2167 0.1905 52236TIP3 H166771 5.072 7.926 12.637 1.4033 1.9245 -0.2682 52236TIP3 H266772 5.172 7.956 12.527 1.1002 -1.3310 -1.5322 52237TIP3 OH266773 10.033 5.129 13.787 -0.3935 0.3182 0.2523 52237TIP3 H166774 10.059 5.076 13.711 -0.5980 -0.7332 0.9033 52237TIP3 H266775 10.081 5.211 13.776 1.4657 -0.7084 0.2381 52238TIP3 OH266776 9.672 0.676 13.069 -0.0646 -0.4688 0.4536 52238TIP3 H166777 9.619 0.756 13.062 1.2411 0.5384 1.6060 52238TIP3 H266778 9.680 0.661 13.163 0.1170 -1.7039 0.2533 52239TIP3 OH266779 7.884 5.639 13.982 -0.1239 -0.6471 -0.2074 52239TIP3 H166780 7.919 5.637 13.893 1.0237 -0.2021 0.2200 52239TIP3 H266781 7.834 5.721 13.987 1.6042 0.4234 0.1935 52240TIP3 OH266782 3.872 3.510 12.358 0.0094 -0.0311 0.4149 52240TIP3 H166783 3.787 3.498 12.317 0.5342 0.2353 -0.8074 52240TIP3 H266784 3.917 3.427 12.346 -0.6416 -0.7799 2.5726 52241TIP3 OH266785 9.786 9.328 13.374 -0.0970 -0.2000 -0.1120 52241TIP3 H166786 9.703 9.336 13.420 0.8802 0.6250 1.5932 52241TIP3 H266787 9.785 9.399 13.310 -0.5648 0.0180 0.1354 52242TIP3 OH266788 0.704 0.918 13.980 0.3730 0.0277 -0.2458 52242TIP3 H166789 0.800 0.911 13.980 0.4275 0.6424 0.5954 52242TIP3 H266790 0.677 0.872 14.059 -0.0901 -0.7505 -0.8389 52243TIP3 OH266791 11.372 0.275 9.876 0.5116 -0.0149 0.4958 52243TIP3 H166792 11.413 0.339 9.933 -1.0180 1.9165 -0.4331 52243TIP3 H266793 11.359 0.321 9.793 -0.7628 -1.4881 -0.1861 52244TIP3 OH266794 9.853 0.417 14.483 -0.0326 0.3135 -0.5822 52244TIP3 H166795 9.808 0.458 14.557 -0.9009 -1.2715 -0.1685 52244TIP3 H266796 9.847 0.323 14.501 0.0380 -0.1017 -2.4906 52245TIP3 OH266797 5.517 3.117 10.698 -0.1629 0.2525 -0.4515 52245TIP3 H166798 5.567 3.061 10.757 -1.6740 0.7225 1.3841 52245TIP3 H266799 5.451 3.059 10.660 -2.7408 0.8526 2.6264 52246TIP3 OH266800 4.803 9.924 10.273 0.1155 -0.3145 0.0347 52246TIP3 H166801 4.746 9.880 10.209 -0.8598 1.7684 -0.6114 52246TIP3 H266802 4.862 9.855 10.304 -1.5495 -2.1341 -0.6558 52247TIP3 OH266803 8.048 10.401 8.667 0.2900 -0.2379 -0.2988 52247TIP3 H166804 8.001 10.474 8.627 0.0535 -0.3495 -0.2309 52247TIP3 H266805 7.978 10.341 8.696 0.3155 0.7516 2.1007 52248TIP3 OH266806 11.209 11.483 9.104 0.2806 0.3785 0.6368 52248TIP3 H166807 11.218 11.397 9.062 -1.3975 0.1645 0.6520 52248TIP3 H266808 11.239 11.469 9.193 1.1971 0.1296 0.3013 52249TIP3 OH266809 4.596 7.542 10.610 -0.1944 -0.5242 0.2260 52249TIP3 H166810 4.656 7.523 10.682 -2.1524 -1.3885 1.7241 52249TIP3 H266811 4.572 7.455 10.576 0.3985 -0.1423 -1.2619 52250TIP3 OH266812 9.430 3.861 14.130 0.1967 -0.0891 0.5479 52250TIP3 H166813 9.514 3.908 14.131 -0.4173 1.0518 0.2231 52250TIP3 H266814 9.446 3.785 14.074 1.4974 -0.8671 1.8906 52251TIP3 OH266815 5.138 11.138 9.277 0.1866 -0.0053 0.1207 52251TIP3 H166816 5.159 11.138 9.370 0.8552 -0.5225 -0.0257 52251TIP3 H266817 5.213 11.182 9.236 0.6121 -1.1053 -0.3185 52252TIP3 OH266818 5.494 3.560 10.143 0.1465 0.9900 0.0068 52252TIP3 H166819 5.538 3.559 10.058 -0.0394 0.6383 -0.0859 52252TIP3 H266820 5.553 3.608 10.200 -0.1883 2.1493 -0.5785 52253TIP3 OH266821 10.711 7.785 14.078 0.2315 -0.3271 -0.6386 52253TIP3 H166822 10.676 7.715 14.023 -0.5220 -0.4934 0.0259 52253TIP3 H266823 10.749 7.848 14.017 1.5018 -1.6054 -1.2280 52254TIP3 OH266824 2.961 5.154 10.054 -0.6442 -0.0813 -0.1526 52254TIP3 H166825 2.873 5.146 10.090 -0.8692 1.9625 -0.1033 52254TIP3 H266826 3.019 5.151 10.131 -0.7267 -0.5870 -0.1074 52255TIP3 OH266827 10.313 10.170 7.643 0.3429 0.2905 0.1376 52255TIP3 H166828 10.291 10.091 7.594 1.0700 -1.0026 1.7897 52255TIP3 H266829 10.287 10.242 7.586 -1.7935 -1.1172 -0.7847 52256TIP3 OH266830 3.791 7.451 11.734 0.4756 -0.0754 0.6358 52256TIP3 H166831 3.769 7.368 11.692 0.3082 -0.9642 2.4138 52256TIP3 H266832 3.707 7.482 11.769 0.6475 0.5438 0.5053 52257TIP3 OH266833 6.761 10.066 13.393 0.4571 -0.2487 -0.1485 52257TIP3 H166834 6.831 10.096 13.336 0.8039 1.1993 0.9735 52257TIP3 H266835 6.786 9.976 13.417 2.7486 0.6980 1.3673 52258TIP3 OH266836 9.335 0.910 9.260 0.3869 -0.1587 -0.4422 52258TIP3 H166837 9.302 0.825 9.233 -0.5965 0.0847 -0.0491 52258TIP3 H266838 9.428 0.909 9.235 0.4503 -1.4261 -0.2363 52259TIP3 OH266839 2.484 3.693 11.956 -0.3720 0.3932 -0.3428 52259TIP3 H166840 2.562 3.645 11.929 -0.2230 1.0617 -1.1358 52259TIP3 H266841 2.411 3.645 11.916 -0.2987 0.3110 -0.3784 52260TIP3 OH266842 5.885 -0.014 12.292 -0.6244 -0.0878 -0.4267 52260TIP3 H166843 5.832 0.065 12.280 0.3788 0.9830 1.5801 52260TIP3 H266844 5.968 0.006 12.251 -0.7494 -0.5785 -0.9321 52261TIP3 OH266845 4.999 4.658 11.515 -0.5002 0.3916 0.2500 52261TIP3 H166846 4.995 4.733 11.575 -0.8633 -0.0844 0.8408 52261TIP3 H266847 5.092 4.647 11.497 -0.3611 0.3710 0.9558 52262TIP3 OH266848 8.339 2.563 13.962 0.2507 -0.5234 0.0055 52262TIP3 H166849 8.412 2.525 14.011 1.6311 -2.7311 -3.3168 52262TIP3 H266850 8.272 2.494 13.961 -1.7692 1.2374 2.4731 52263TIP3 OH266851 0.872 0.466 14.462 -0.4379 -0.7623 0.0199 52263TIP3 H166852 0.893 0.372 14.464 0.2466 -0.6239 -0.4921 52263TIP3 H266853 0.807 0.477 14.531 -0.4728 -1.6059 0.1315 52264TIP3 OH266854 8.497 1.660 9.039 0.0130 -0.1655 0.1542 52264TIP3 H166855 8.469 1.752 9.035 0.2859 -0.0094 1.4784 52264TIP3 H266856 8.457 1.620 8.962 0.8149 1.3010 -1.0895 52265TIP3 OH266857 2.075 4.647 8.813 0.5163 0.2156 -0.0556 52265TIP3 H166858 2.064 4.730 8.767 -1.9423 0.1453 0.2416 52265TIP3 H266859 2.052 4.581 8.748 -0.2884 -0.0362 0.4627 52266TIP3 OH266860 7.747 9.527 12.555 0.0415 0.4037 0.2334 52266TIP3 H166861 7.688 9.452 12.555 -0.3174 0.6825 0.2291 52266TIP3 H266862 7.729 9.572 12.637 -0.6192 1.1612 -0.3159 52267TIP3 OH266863 5.006 1.727 10.186 -0.1075 0.4870 0.3886 52267TIP3 H166864 4.918 1.765 10.196 -0.4626 -0.4945 1.1417 52267TIP3 H266865 5.004 1.686 10.100 0.2114 1.9425 -0.3500 52268TIP3 OH266866 10.710 0.191 11.867 0.3556 0.1074 0.5398 52268TIP3 H166867 10.678 0.169 11.954 -1.8462 0.3228 -0.1706 52268TIP3 H266868 10.632 0.213 11.816 1.3985 -1.3105 -1.8832 52269TIP3 OH266869 10.324 5.345 11.126 0.8135 -0.6660 -0.1408 52269TIP3 H166870 10.273 5.425 11.143 0.0606 -0.8137 -1.5439 52269TIP3 H266871 10.277 5.302 11.055 2.6786 -1.0254 -1.2138 52270TIP3 OH266872 3.990 1.705 12.580 -0.6829 -0.1443 -0.0995 52270TIP3 H166873 4.004 1.778 12.641 0.1809 -1.2336 1.0655 52270TIP3 H266874 3.980 1.747 12.495 0.7132 1.3038 0.3903 52271TIP3 OH266875 3.324 3.659 10.931 -0.0400 -0.1280 0.0437 52271TIP3 H166876 3.297 3.693 10.845 0.6471 1.0166 0.2578 52271TIP3 H266877 3.253 3.687 10.990 -0.5433 -0.9697 -0.1526 52272TIP3 OH266878 9.092 4.010 12.155 -0.0234 -0.2963 0.2403 52272TIP3 H166879 9.064 3.927 12.193 -1.3509 0.7659 1.7151 52272TIP3 H266880 9.017 4.041 12.105 -0.5297 1.1609 1.7763 52273TIP3 OH266881 3.519 11.508 14.832 -0.3982 -0.0224 0.1030 52273TIP3 H166882 3.609 11.542 14.829 -0.4176 0.3468 2.1920 52273TIP3 H266883 3.477 11.558 14.901 -2.0172 -0.7075 -0.3461 52274TIP3 OH266884 2.778 6.568 14.815 0.7542 0.2366 -0.0967 52274TIP3 H166885 2.857 6.572 14.760 0.7963 -0.2372 -0.0742 52274TIP3 H266886 2.713 6.621 14.768 -0.3302 -2.9175 -2.4430 52275TIP3 OH266887 8.546 3.811 7.864 0.1651 0.1556 -0.0830 52275TIP3 H166888 8.529 3.823 7.771 -1.6584 2.3465 0.4499 52275TIP3 H266889 8.625 3.862 7.881 1.3306 -1.3948 -0.6309 52276TIP3 OH266890 7.360 5.903 9.741 -0.0380 -0.3211 0.0074 52276TIP3 H166891 7.441 5.939 9.707 -0.1917 -0.0477 -0.0657 52276TIP3 H266892 7.388 5.832 9.800 0.2617 -0.0150 0.2346 52277TIP3 OH266893 4.806 10.948 9.721 -0.0473 -0.5757 -0.0331 52277TIP3 H166894 4.834 11.021 9.665 -1.5890 -1.1300 -1.6401 52277TIP3 H266895 4.830 10.975 9.809 -0.2483 1.7491 -0.6167 52278TIP3 OH266896 7.324 8.136 14.197 -0.7487 0.0448 1.0571 52278TIP3 H166897 7.345 8.104 14.109 -0.2804 -1.0569 1.5383 52278TIP3 H266898 7.318 8.231 14.188 0.1749 0.0268 0.0074 52279TIP3 OH266899 0.791 3.088 13.503 -0.3040 0.4967 -0.3777 52279TIP3 H166900 0.864 3.103 13.563 1.4389 0.1110 -2.3081 52279TIP3 H266901 0.727 3.157 13.526 0.6671 0.8919 1.3021 52280TIP3 OH266902 5.566 4.191 7.376 -0.1019 0.5135 -0.5442 52280TIP3 H166903 5.478 4.163 7.403 -0.1808 -0.2634 -1.5234 52280TIP3 H266904 5.598 4.244 7.449 -1.2852 0.6037 -0.0636 52281TIP3 OH266905 2.777 4.258 8.706 -0.3662 -0.4491 -0.5232 52281TIP3 H166906 2.865 4.262 8.744 -0.2075 -0.1412 -0.9257 52281TIP3 H266907 2.742 4.347 8.718 -1.0972 -0.8893 0.7651 52282TIP3 OH266908 8.907 2.355 14.255 0.3032 0.3999 0.4360 52282TIP3 H166909 8.882 2.410 14.330 -2.4191 0.4987 -0.4254 52282TIP3 H266910 8.981 2.400 14.216 2.0116 0.1963 3.1878 52283TIP3 OH266911 4.859 0.856 8.076 -0.4049 -0.4546 0.7772 52283TIP3 H166912 4.832 0.888 8.162 -1.7364 0.1069 0.1846 52283TIP3 H266913 4.796 0.786 8.056 -0.0516 -0.6413 0.2980 52284TIP3 OH266914 0.721 3.816 13.295 -0.8212 0.3730 -0.1118 52284TIP3 H166915 0.698 3.899 13.254 -2.4697 1.0709 2.0613 52284TIP3 H266916 0.751 3.840 13.383 0.2824 -1.2318 -0.0037 52285TIP3 OH266917 10.959 10.165 11.479 -0.5219 -0.0943 -0.1208 52285TIP3 H166918 10.903 10.236 11.511 -0.7003 -0.4758 0.4333 52285TIP3 H266919 11.044 10.207 11.462 -0.1013 -0.0388 1.8663 52286TIP3 OH266920 8.294 11.052 8.026 0.2541 0.0091 -0.3411 52286TIP3 H166921 8.307 10.975 8.082 1.2023 -0.1082 -0.7102 52286TIP3 H266922 8.365 11.047 7.962 -1.5829 -0.6380 -2.4301 52287TIP3 OH266923 0.749 10.045 12.269 -0.2049 -0.8450 0.6363 52287TIP3 H166924 0.744 9.976 12.203 1.8491 -0.1874 -0.3150 52287TIP3 H266925 0.833 10.029 12.312 0.3661 1.0910 0.3121 52288TIP3 OH266926 8.765 4.526 13.559 -0.2724 0.2223 0.1073 52288TIP3 H166927 8.716 4.445 13.549 -1.1463 0.5647 1.3368 52288TIP3 H266928 8.810 4.537 13.476 -2.1230 -0.2183 -1.0224 52289TIP3 OH266929 2.770 9.555 12.308 0.1429 -0.5457 1.0310 52289TIP3 H166930 2.741 9.469 12.338 -0.8285 -1.4582 -2.0726 52289TIP3 H266931 2.693 9.593 12.267 1.7458 -0.6917 -2.5890 52290TIP3 OH266932 3.676 1.889 10.452 -0.0118 -0.6454 0.5135 52290TIP3 H166933 3.591 1.892 10.408 0.3702 0.5026 -0.2051 52290TIP3 H266934 3.737 1.922 10.386 0.8936 -0.8444 1.2396 52291TIP3 OH266935 9.841 1.622 8.818 0.3071 -0.1973 -0.3664 52291TIP3 H166936 9.851 1.528 8.804 -0.0393 -0.1494 -0.9731 52291TIP3 H266937 9.877 1.662 8.739 -1.9787 0.0818 -1.3274 52292TIP3 OH266938 10.755 2.650 13.706 -0.2462 -0.1521 1.0646 52292TIP3 H166939 10.798 2.701 13.638 -2.2592 -0.0819 -0.2299 52292TIP3 H266940 10.757 2.560 13.675 -4.8333 0.3015 -1.4000 52293TIP3 OH266941 3.450 10.836 10.791 -0.2418 -0.3428 0.1676 52293TIP3 H166942 3.490 10.867 10.873 -1.0380 0.9443 0.0805 52293TIP3 H266943 3.431 10.915 10.741 -2.7991 -0.8840 0.1459 52294TIP3 OH266944 6.578 7.841 9.430 0.0469 0.2013 0.0727 52294TIP3 H166945 6.657 7.836 9.484 0.2568 -1.9595 -0.3736 52294TIP3 H266946 6.508 7.809 9.488 -0.0595 -0.3230 -0.3481 52295TIP3 OH266947 6.164 10.656 8.170 0.0889 -0.2685 0.2854 52295TIP3 H166948 6.234 10.665 8.235 0.5359 1.0098 -0.3275 52295TIP3 H266949 6.116 10.739 8.176 -1.1648 -0.9987 0.4493 52296TIP3 OH266950 6.865 11.490 13.597 -0.7549 0.2269 0.3443 52296TIP3 H166951 6.811 11.535 13.662 -0.3270 -0.4245 1.1857 52296TIP3 H266952 6.846 11.534 13.515 -1.7064 0.7458 0.8198 52297TIP3 OH266953 6.543 9.205 7.815 -0.2668 -0.3048 0.2515 52297TIP3 H166954 6.592 9.279 7.852 0.5974 -1.6134 1.8459 52297TIP3 H266955 6.464 9.245 7.779 -0.0303 1.3626 1.4340 52298TIP3 OH266956 3.582 9.507 13.275 0.2754 0.1059 0.9165 52298TIP3 H166957 3.653 9.443 13.280 -0.1082 -0.5950 -1.4318 52298TIP3 H266958 3.582 9.536 13.184 -2.8373 -0.3970 0.6624 52299TIP3 OH266959 5.587 11.563 10.335 0.0943 0.2640 0.2681 52299TIP3 H166960 5.586 11.525 10.423 -0.0439 -1.7817 -0.5621 52299TIP3 H266961 5.671 11.609 10.329 -0.4744 1.6048 1.8992 52300TIP3 OH266962 6.370 10.948 14.906 -0.3474 -0.3613 -0.0241 52300TIP3 H166963 6.319 10.936 14.986 -0.4516 -1.4502 -0.2374 52300TIP3 H266964 6.457 10.974 14.936 -0.6949 0.3327 0.3907 52301TIP3 OH266965 10.605 9.133 15.064 -0.2795 0.1596 0.1923 52301TIP3 H166966 10.671 9.088 15.117 1.3690 -0.8503 -2.5250 52301TIP3 H266967 10.624 9.226 15.076 -0.0961 -0.0314 1.5018 52302TIP3 OH266968 4.369 10.285 11.383 0.4612 -0.1869 0.1254 52302TIP3 H166969 4.278 10.295 11.410 0.3128 0.8189 -0.6500 52302TIP3 H266970 4.365 10.237 11.300 0.6201 -0.0077 0.0125 52303TIP3 OH266971 2.030 1.286 11.502 0.3016 0.7243 -0.4277 52303TIP3 H166972 2.033 1.304 11.408 -0.3224 -0.5831 -0.7179 52303TIP3 H266973 2.009 1.193 11.508 -0.0124 0.8658 1.0156 52304TIP3 OH266974 7.158 0.415 8.752 -0.0717 -0.2990 0.5641 52304TIP3 H166975 7.110 0.498 8.756 0.3381 0.0067 -0.4021 52304TIP3 H266976 7.156 0.391 8.659 1.4729 -0.3598 0.5087 52305TIP3 OH266977 7.463 0.234 8.503 0.1814 0.1227 -0.0499 52305TIP3 H166978 7.500 0.149 8.523 -0.8477 -0.3576 -0.1003 52305TIP3 H266979 7.477 0.245 8.409 0.6632 0.1845 0.0295 52306TIP3 OH266980 0.951 2.854 13.155 -0.1108 -0.4186 0.4100 52306TIP3 H166981 1.033 2.828 13.196 -0.3529 2.1811 2.8237 52306TIP3 H266982 0.888 2.787 13.184 0.5768 -0.8835 0.8601 52307TIP3 OH266983 2.755 10.570 13.817 -0.1764 0.2705 -0.3809 52307TIP3 H166984 2.828 10.594 13.874 -0.3033 0.5942 -0.3531 52307TIP3 H266985 2.753 10.639 13.751 0.2464 -0.3307 -1.0421 52308TIP3 OH266986 8.558 11.100 15.018 -0.1276 -0.0022 -0.3421 52308TIP3 H166987 8.465 11.075 15.025 0.2567 -1.6419 -0.6696 52308TIP3 H266988 8.606 11.023 15.050 1.1352 0.5106 -0.9400 52309TIP3 OH266989 8.234 7.588 13.020 -0.1735 0.0359 -0.0127 52309TIP3 H166990 8.309 7.646 13.003 -0.2354 0.1526 0.1150 52309TIP3 H266991 8.158 7.638 12.992 -0.4683 0.9962 2.3426 52310TIP3 OH266992 7.872 0.794 14.979 -0.0021 -0.4016 0.3608 52310TIP3 H166993 7.885 0.836 15.063 0.7345 -1.4461 0.7928 52310TIP3 H266994 7.959 0.792 14.939 -0.5133 1.0866 -0.9473 52311TIP3 OH266995 8.930 4.565 13.815 -0.0298 0.7865 0.4074 52311TIP3 H166996 8.865 4.591 13.750 0.2369 2.3037 0.7056 52311TIP3 H266997 8.930 4.636 13.879 -0.3904 -0.7377 2.1819 52312TIP3 OH266998 2.020 0.884 14.106 0.1099 -0.0629 -0.1508 52312TIP3 H166999 2.047 0.857 14.018 -0.1619 -0.7752 -0.0256 52312TIP3 H267000 1.994 0.976 14.096 2.2885 0.6005 -0.3270 52313TIP3 OH267001 5.686 10.389 9.310 -0.9782 0.2035 -0.3797 52313TIP3 H167002 5.722 10.474 9.336 -3.1492 0.4293 2.4314 52313TIP3 H267003 5.680 10.340 9.392 0.3546 -2.8296 -1.9246 52314TIP3 OH267004 5.140 2.617 15.098 0.3205 0.0040 -0.3455 52314TIP3 H167005 5.128 2.550 15.031 -1.6310 0.4870 -0.5433 52314TIP3 H267006 5.234 2.619 15.114 1.0788 0.8342 -4.0400 52315TIP3 OH267007 10.414 9.318 13.243 -0.0055 -0.3889 -0.0309 52315TIP3 H167008 10.397 9.300 13.335 -0.7860 -1.4253 -0.3555 52315TIP3 H267009 10.382 9.408 13.230 1.5599 0.3676 1.0377 52316TIP3 OH267010 3.964 11.065 9.897 -0.2216 -0.0675 0.0117 52316TIP3 H167011 4.047 11.017 9.891 -0.4024 -0.6465 1.6792 52316TIP3 H267012 3.979 11.131 9.965 -0.7001 0.7740 -0.6752 52317TIP3 OH267013 7.538 2.237 15.233 0.6186 -0.0579 -0.8756 52317TIP3 H167014 7.467 2.209 15.174 0.5531 0.1004 -0.8721 52317TIP3 H267015 7.593 2.294 15.179 -1.0074 2.4763 -0.0402 52318TIP3 OH267016 6.650 1.147 15.223 -0.2120 -0.2605 0.2429 52318TIP3 H167017 6.617 1.231 15.255 -0.9932 0.8138 -3.0465 52318TIP3 H267018 6.745 1.155 15.228 -0.2372 1.3270 -1.0407 52319TIP3 OH267019 1.130 8.781 7.783 0.0895 -0.1534 -0.0228 52319TIP3 H167020 1.217 8.746 7.764 -0.9589 -1.9293 -1.9841 52319TIP3 H267021 1.091 8.796 7.697 -1.0704 2.0138 0.7987 52320TIP3 OH267022 6.540 3.599 12.076 0.2338 0.5538 -0.4030 52320TIP3 H167023 6.600 3.630 12.144 1.2881 -0.3021 -0.9070 52320TIP3 H267024 6.468 3.661 12.077 0.5909 0.9765 0.9897 52321TIP3 OH267025 6.112 10.409 13.375 0.0069 -0.2296 -0.1914 52321TIP3 H167026 6.203 10.391 13.349 0.4323 -0.7762 1.5351 52321TIP3 H267027 6.074 10.322 13.390 -0.3076 0.0338 0.6142 52322TIP3 OH267028 2.217 10.444 11.534 0.7448 -0.1214 -0.0484 52322TIP3 H167029 2.198 10.470 11.624 -1.1837 0.1232 -0.4803 52322TIP3 H267030 2.148 10.485 11.482 -0.5659 -3.4041 -1.1743 52323TIP3 OH267031 4.116 10.354 11.488 -0.2474 0.2116 0.1984 52323TIP3 H167032 4.051 10.373 11.421 -0.5662 0.8791 0.6813 52323TIP3 H267033 4.115 10.431 11.544 -0.8908 -0.8383 1.6974 52324TIP3 OH267034 6.343 10.266 13.162 0.3830 -0.3296 0.0933 52324TIP3 H167035 6.408 10.260 13.092 1.9989 1.1845 1.3742 52324TIP3 H267036 6.381 10.217 13.234 0.2157 0.7215 0.9213 52325TIP3 OH267037 1.254 1.516 13.612 0.1573 0.2245 0.2003 52325TIP3 H167038 1.321 1.471 13.663 -0.3926 1.0665 1.7196 52325TIP3 H267039 1.295 1.597 13.584 0.3180 -0.0434 -0.3643 52326TIP3 OH267040 2.444 11.530 12.327 -0.4025 -0.1766 -0.2415 52326TIP3 H167041 2.499 11.594 12.372 -2.0713 0.1668 1.4452 52326TIP3 H267042 2.493 11.507 12.248 1.3841 1.2872 0.3756 52327TIP3 OH267043 8.514 7.943 8.095 -0.0987 0.0337 -0.2169 52327TIP3 H167044 8.434 7.935 8.147 -2.6404 0.0564 -3.7130 52327TIP3 H267045 8.556 8.023 8.128 -0.0665 -1.2616 3.3181 52328TIP3 OH267046 10.573 3.787 12.487 -0.0319 -0.1350 0.1617 52328TIP3 H167047 10.624 3.836 12.551 0.6641 -0.3009 -0.2593 52328TIP3 H267048 10.632 3.718 12.457 -0.5628 -0.4401 -0.2048 52329TIP3 OH267049 2.791 1.133 9.631 -0.2050 0.2808 0.3566 52329TIP3 H167050 2.725 1.082 9.678 -2.6313 2.0815 -0.8747 52329TIP3 H267051 2.745 1.167 9.554 2.4411 0.9153 -1.0745 52330TIP3 OH267052 6.690 0.642 10.273 -0.4952 -0.1093 0.0149 52330TIP3 H167053 6.743 0.571 10.239 -1.5213 -0.1086 -1.7204 52330TIP3 H267054 6.644 0.677 10.196 -3.7942 -0.8078 1.4808 52331TIP3 OH267055 6.497 6.356 11.206 -0.1807 0.5435 -0.6417 52331TIP3 H167056 6.508 6.280 11.263 0.6252 1.1047 -0.0210 52331TIP3 H267057 6.421 6.402 11.240 -0.4214 0.2417 -0.7655 52332TIP3 OH267058 3.580 6.036 12.101 0.1116 -0.3947 0.1606 52332TIP3 H167059 3.549 5.973 12.167 0.1968 -0.7018 -0.0877 52332TIP3 H267060 3.621 5.981 12.034 -1.6541 -0.2621 -1.0873 52333TIP3 OH267061 3.774 7.534 12.101 -0.3060 -0.1625 0.3235 52333TIP3 H167062 3.837 7.547 12.172 0.0444 -1.0715 0.1920 52333TIP3 H267063 3.776 7.440 12.085 -1.7952 -0.2324 0.4051 52334TIP3 OH267064 9.361 1.797 14.161 -0.1163 -0.5193 0.5915 52334TIP3 H167065 9.324 1.796 14.249 1.8716 -1.9057 1.4849 52334TIP3 H267066 9.339 1.712 14.124 0.0538 -0.4004 0.2121 52335TIP3 OH267067 7.865 0.491 9.850 -0.2146 0.3646 -0.4009 52335TIP3 H167068 7.953 0.464 9.876 0.0952 2.1764 0.6127 52335TIP3 H267069 7.807 0.442 9.909 0.0022 -1.4687 -1.6193 52336TIP3 OH267070 4.019 7.262 13.363 0.3173 0.2501 0.3439 52336TIP3 H167071 4.007 7.170 13.387 -0.4632 0.4677 0.8430 52336TIP3 H267072 3.938 7.304 13.391 1.1423 1.3117 1.2304 52337TIP3 OH267073 6.239 11.347 14.176 -1.1730 -1.1029 0.5596 52337TIP3 H167074 6.285 11.430 14.170 -0.3438 -1.6419 -2.1985 52337TIP3 H267075 6.271 11.307 14.257 0.6176 0.0537 0.4827 52338TIP3 OH267076 6.669 2.329 12.471 -0.0116 0.3457 -0.0837 52338TIP3 H167077 6.725 2.382 12.528 0.9012 -0.1263 -0.5210 52338TIP3 H267078 6.696 2.239 12.487 0.1802 0.1962 -1.1615 52339TIP3 OH267079 3.173 0.612 11.173 -0.0902 0.2356 -0.1703 52339TIP3 H167080 3.129 0.541 11.127 0.6540 -0.7141 0.5405 52339TIP3 H267081 3.103 0.659 11.218 -0.7381 0.7442 -1.6636 52340TIP3 OH267082 0.161 8.293 11.750 -0.5735 0.2249 -0.5034 52340TIP3 H167083 0.246 8.254 11.770 -0.1332 0.1945 -2.2303 52340TIP3 H267084 0.179 8.354 11.678 -2.1202 -0.3531 -1.4312 52341TIP3 OH267085 7.828 7.803 7.640 -0.0876 0.2024 -0.5916 52341TIP3 H167086 7.807 7.756 7.559 -0.5835 2.2351 -1.6982 52341TIP3 H267087 7.760 7.775 7.702 0.6288 -1.8169 -0.6290 52342TIP3 OH267088 4.872 1.497 14.701 0.0638 -0.3504 0.1383 52342TIP3 H167089 4.870 1.490 14.797 -1.5209 0.1744 0.1727 52342TIP3 H267090 4.843 1.411 14.670 -1.9722 0.2735 0.2077 52343TIP3 OH267091 6.519 5.635 14.866 -0.0258 0.0333 0.4555 52343TIP3 H167092 6.464 5.698 14.820 -1.9551 0.2197 2.8316 52343TIP3 H267093 6.609 5.666 14.853 -0.9204 4.0365 2.4377 52344TIP3 OH267094 1.371 9.313 12.674 0.5164 -0.2376 -0.4589 52344TIP3 H167095 1.319 9.378 12.720 -0.0682 -0.9080 -0.1515 52344TIP3 H267096 1.421 9.363 12.609 -0.7518 0.3857 -0.9879 52345TIP3 OH267097 9.805 5.736 9.563 0.1970 -0.4468 0.2999 52345TIP3 H167098 9.755 5.731 9.482 -1.7494 -0.1151 1.4108 52345TIP3 H267099 9.836 5.647 9.578 -1.3521 -1.0103 0.3187 52346TIP3 OH267100 4.237 3.045 12.570 -0.6883 0.0249 0.1807 52346TIP3 H167101 4.320 3.080 12.602 -0.5751 -0.3121 0.2664 52346TIP3 H267102 4.210 2.982 12.638 -0.7811 -0.2028 -0.0674 52347TIP3 OH267103 8.821 10.259 7.295 -0.0367 0.6753 -0.3427 52347TIP3 H167104 8.790 10.237 7.207 -0.0275 1.7283 -0.6209 52347TIP3 H267105 8.742 10.259 7.349 0.0074 -0.3604 -0.2444 52348TIP3 OH267106 10.078 5.154 14.382 -0.4088 -0.3447 0.2694 52348TIP3 H167107 10.043 5.066 14.366 0.0057 0.0915 -5.0153 52348TIP3 H267108 10.173 5.141 14.387 -0.3987 -0.2651 0.2853 52349TIP3 OH267109 1.143 4.589 8.501 -0.1113 0.3839 0.7034 52349TIP3 H167110 1.095 4.521 8.453 2.4345 -1.0723 0.0229 52349TIP3 H267111 1.099 4.594 8.586 -0.9146 -1.5137 0.4528 52350TIP3 OH267112 2.868 9.454 8.850 -0.2857 0.2300 -0.0537 52350TIP3 H167113 2.960 9.458 8.877 -0.6443 1.7610 1.0400 52350TIP3 H267114 2.828 9.531 8.889 -1.4842 1.0707 -2.7233 52351TIP3 OH267115 0.278 10.838 12.495 0.1736 -0.1067 0.6769 52351TIP3 H167116 0.230 10.799 12.422 -1.2045 0.6193 1.1659 52351TIP3 H267117 0.350 10.776 12.511 -0.9922 -1.6123 0.3807 52352TIP3 OH267118 4.142 7.435 9.246 0.1867 -0.3260 -0.0023 52352TIP3 H167119 4.068 7.388 9.207 0.0153 0.3150 -0.4564 52352TIP3 H267120 4.199 7.455 9.172 0.1262 0.4205 0.1473 52353TIP3 OH267121 7.663 6.045 11.863 -0.3610 -0.3604 0.0434 52353TIP3 H167122 7.575 6.015 11.886 0.8074 -2.6338 2.0452 52353TIP3 H267123 7.714 6.030 11.943 1.8142 1.1000 -0.9973 52354TIP3 OH267124 9.352 5.616 11.838 -0.0420 -0.5415 -0.0822 52354TIP3 H167125 9.387 5.702 11.862 -1.6224 0.3358 -0.7402 52354TIP3 H267126 9.420 5.577 11.784 1.1226 -0.1361 1.0458 52355TIP3 OH267127 0.160 10.884 8.528 0.1342 -0.1236 0.7229 52355TIP3 H167128 0.194 10.955 8.582 -0.1204 0.3130 0.3201 52355TIP3 H267129 0.229 10.817 8.529 -0.1201 -0.3875 2.0744 52356TIP3 OH267130 7.894 9.677 7.703 -0.4610 0.6899 0.8228 52356TIP3 H167131 7.919 9.615 7.772 0.0428 2.3941 2.2409 52356TIP3 H267132 7.962 9.668 7.637 -1.0848 -1.1567 0.3705 52357TIP3 OH267133 10.211 10.397 10.767 0.4428 0.2627 -0.3737 52357TIP3 H167134 10.140 10.416 10.828 0.1779 -1.8599 0.0590 52357TIP3 H267135 10.290 10.396 10.821 0.3721 -0.3731 -0.2681 52358TIP3 OH267136 9.082 10.949 13.893 -0.1818 -0.0117 0.2942 52358TIP3 H167137 9.095 10.991 13.808 0.7329 0.8020 0.8170 52358TIP3 H267138 8.997 10.906 13.886 0.0837 -0.3197 -1.1744 52359TIP3 OH267139 10.849 10.087 7.328 0.3151 0.0817 -0.3693 52359TIP3 H167140 10.878 9.996 7.332 -0.2023 -0.0612 2.1279 52359TIP3 H267141 10.763 10.083 7.286 0.6772 -0.4397 -1.0891 52360TIP3 OH267142 6.362 1.504 13.086 0.6747 -0.2806 -0.2585 52360TIP3 H167143 6.346 1.419 13.046 2.2982 -1.0084 0.5793 52360TIP3 H267144 6.447 1.531 13.053 0.7788 0.3896 0.5332 52361TIP3 OH267145 0.899 6.307 14.198 -0.8931 0.0631 -0.0786 52361TIP3 H167146 0.823 6.311 14.256 -0.7097 -0.9445 0.2375 52361TIP3 H267147 0.944 6.391 14.212 -0.6299 -0.3118 1.5498 52362TIP3 OH267148 5.227 8.637 14.105 -0.2412 -0.2317 0.0893 52362TIP3 H167149 5.310 8.608 14.143 -0.3193 -0.4833 0.0726 52362TIP3 H267150 5.248 8.657 14.013 -0.3362 -0.9279 -0.0864 52363TIP3 OH267151 1.719 4.392 12.090 -0.1399 -0.0773 -0.3233 52363TIP3 H167152 1.778 4.347 12.150 -0.1644 -1.1095 -1.0501 52363TIP3 H267153 1.746 4.363 12.003 -1.6483 -0.5182 -0.6747 52364TIP3 OH267154 8.091 4.633 11.844 0.0731 -0.0229 -0.1151 52364TIP3 H167155 8.063 4.605 11.758 -0.3476 0.0686 -0.0090 52364TIP3 H267156 8.060 4.724 11.852 0.9964 0.3210 -0.2673 52365TIP3 OH267157 4.185 6.064 13.957 -0.8900 -0.0742 -0.3308 52365TIP3 H167158 4.215 6.144 13.999 -2.6860 0.7798 -0.5989 52365TIP3 H267159 4.262 6.031 13.911 0.7060 -0.1803 2.2412 52366TIP3 OH267160 1.237 3.468 14.918 -0.6628 -0.3584 0.3610 52366TIP3 H167161 1.236 3.373 14.927 -1.4809 -0.2214 2.0208 52366TIP3 H267162 1.227 3.501 15.007 -2.8848 1.2584 -0.3865 52367TIP3 OH267163 7.097 10.699 14.230 -0.2943 -0.1336 0.3334 52367TIP3 H167164 7.023 10.739 14.275 0.5992 1.0702 0.7810 52367TIP3 H267165 7.158 10.674 14.300 0.1139 -0.3076 -0.0749 52368TIP3 OH267166 2.176 3.074 11.974 0.0132 -0.1456 0.6209 52368TIP3 H167167 2.203 3.164 11.993 -0.5788 0.2618 -0.3722 52368TIP3 H267168 2.127 3.081 11.893 2.0032 -1.7113 -0.8179 52369TIP3 OH267169 2.467 2.050 8.732 0.0162 -0.3007 0.2606 52369TIP3 H167170 2.531 2.084 8.795 1.1520 -0.0144 -1.0077 52369TIP3 H267171 2.454 1.959 8.759 0.5307 -0.2054 0.8690 52370TIP3 OH267172 2.277 6.942 10.411 0.2836 1.0089 0.3761 52370TIP3 H167173 2.318 6.856 10.406 0.4252 0.9417 2.2177 52370TIP3 H267174 2.193 6.932 10.366 0.5895 0.1064 -0.0076 52371TIP3 OH267175 0.882 11.104 9.392 -0.1678 -0.2274 -0.7919 52371TIP3 H167176 0.808 11.114 9.333 0.9528 0.7508 -2.1010 52371TIP3 H267177 0.845 11.115 9.480 -1.4039 1.1802 -1.4579 52372TIP3 OH267178 4.373 10.074 14.981 0.1315 0.5128 0.2735 52372TIP3 H167179 4.425 10.001 15.013 -0.0573 0.3457 0.2034 52372TIP3 H267180 4.437 10.144 14.965 0.3991 0.1577 -0.2594 52373TIP3 OH267181 0.436 1.104 15.146 0.1449 0.5408 -0.5860 52373TIP3 H167182 0.436 1.047 15.223 0.8889 2.0936 0.6062 52373TIP3 H267183 0.407 1.047 15.075 0.0547 -1.1066 0.7041 52374TIP3 OH267184 6.227 0.005 11.279 -0.2971 0.1682 -0.3777 52374TIP3 H167185 6.308 -0.006 11.330 -0.3270 0.1881 -0.3263 52374TIP3 H267186 6.254 0.057 11.203 -0.3406 0.4943 -0.1692 52375TIP3 OH267187 10.680 5.520 12.057 -0.2027 -0.1814 0.0986 52375TIP3 H167188 10.727 5.447 12.016 -0.2310 -0.2001 0.0985 52375TIP3 H267189 10.694 5.507 12.151 1.1951 0.7572 0.0364 52376TIP3 OH267190 8.558 2.157 11.334 -0.7906 0.1096 -0.4142 52376TIP3 H167191 8.521 2.183 11.250 -0.3487 1.3337 -0.2567 52376TIP3 H267192 8.536 2.064 11.343 -2.2892 0.3718 -1.1082 52377TIP3 OH267193 9.067 4.123 11.555 0.3399 0.0187 -0.1646 52377TIP3 H167194 9.044 4.051 11.497 -0.4018 1.5582 -1.8829 52377TIP3 H267195 9.101 4.081 11.634 -0.3215 -2.1871 -0.9925 52378TIP3 OH267196 11.402 9.144 11.872 -0.0584 0.2259 0.1904 52378TIP3 H167197 11.382 9.068 11.817 -0.8430 -0.3088 1.1998 52378TIP3 H267198 11.317 9.187 11.885 0.1975 0.6024 0.6242 52379TIP3 OH267199 4.321 3.922 14.278 0.3365 -0.4059 -0.4606 52379TIP3 H167200 4.305 3.944 14.186 0.7522 1.6116 -0.0854 52379TIP3 H267201 4.412 3.946 14.293 -0.1718 0.7805 0.8766 52380TIP3 OH267202 11.056 4.219 8.437 0.3177 -0.4562 -0.3574 52380TIP3 H167203 11.133 4.255 8.393 -0.8241 0.3074 -1.8162 52380TIP3 H267204 11.082 4.130 8.462 1.4801 -0.4227 -1.3460 52381TIP3 OH267205 2.075 4.277 13.174 0.0045 -0.3436 0.0639 52381TIP3 H167206 2.073 4.304 13.082 2.8865 -0.2609 -0.0825 52381TIP3 H267207 2.081 4.359 13.223 1.1251 -0.4443 0.1200 52382TIP3 OH267208 6.691 1.472 10.928 -0.3677 -0.2351 -0.4958 52382TIP3 H167209 6.719 1.523 11.004 1.5365 -0.3226 -1.0937 52382TIP3 H267210 6.710 1.529 10.853 1.0538 -1.4756 -1.1159 52383TIP3 OH267211 4.164 11.519 14.600 -0.0834 0.1796 -0.0783 52383TIP3 H167212 4.151 11.583 14.670 0.0974 1.5316 -1.2197 52383TIP3 H267213 4.221 11.453 14.638 -1.2266 0.0396 1.5167 52384TIP3 OH267214 4.853 10.350 10.188 -0.0977 -0.3096 -0.0919 52384TIP3 H167215 4.899 10.273 10.222 0.4625 0.8619 1.9719 52384TIP3 H267216 4.766 10.318 10.165 0.4743 -1.7745 -0.3004 52385TIP3 OH267217 10.706 10.347 11.141 0.0464 -0.6059 -0.6178 52385TIP3 H167218 10.766 10.408 11.184 -2.0164 0.7924 0.4338 52385TIP3 H267219 10.671 10.293 11.213 -1.2283 -0.2309 -0.9212 52386TIP3 OH267220 2.798 3.989 13.772 -0.7094 -0.1816 -0.3349 52386TIP3 H167221 2.710 4.006 13.740 -0.4152 -0.7338 -1.5092 52386TIP3 H267222 2.824 4.070 13.816 -0.3260 1.5506 -3.4417 52387TIP3 OH267223 1.301 10.886 8.321 -0.6511 0.0946 -0.2454 52387TIP3 H167224 1.371 10.915 8.380 2.7073 -1.5585 -2.9867 52387TIP3 H267225 1.243 10.961 8.312 -1.3025 0.5105 4.7570 52388TIP3 OH267226 0.927 0.076 10.085 -0.0413 -0.5713 0.3660 52388TIP3 H167227 0.988 0.055 10.156 -0.7643 -1.6776 0.6986 52388TIP3 H267228 0.978 0.129 10.024 0.4144 0.9930 2.0110 52389TIP3 OH267229 7.779 7.711 10.406 0.0815 0.0777 0.0927 52389TIP3 H167230 7.744 7.776 10.467 0.2989 1.4063 -1.1636 52389TIP3 H267231 7.715 7.639 10.408 -0.4973 0.6044 1.0010 52390TIP3 OH267232 7.062 8.227 13.192 0.1158 -0.5638 0.1853 52390TIP3 H167233 7.000 8.223 13.119 -0.8260 -1.0828 0.9782 52390TIP3 H267234 7.007 8.245 13.269 1.0441 -0.3251 0.8125 52391TIP3 OH267235 11.323 1.939 7.695 -0.7958 -0.0101 0.3488 52391TIP3 H167236 11.257 1.914 7.631 -0.7892 -0.9530 0.7005 52391TIP3 H267237 11.282 1.923 7.780 0.6858 -3.0357 0.6158 52392TIP3 OH267238 6.789 8.106 15.145 0.4201 -0.8912 -0.6591 52392TIP3 H167239 6.763 8.050 15.072 2.1706 0.1202 -2.1481 52392TIP3 H267240 6.882 8.086 15.159 0.7382 0.6486 -0.3445 52393TIP3 OH267241 0.330 7.155 8.367 -0.4744 -0.1356 0.1987 52393TIP3 H167242 0.243 7.184 8.392 -0.7142 0.5809 -1.3205 52393TIP3 H267243 0.324 7.059 8.363 -1.1603 -0.0943 0.2301 52394TIP3 OH267244 1.008 2.294 14.578 -0.2636 0.2286 0.3782 52394TIP3 H167245 1.001 2.261 14.667 0.6317 0.9960 0.7592 52394TIP3 H267246 0.976 2.384 14.583 2.0753 1.1336 0.5107 52395TIP3 OH267247 1.687 11.219 7.315 -0.2487 -0.3698 0.7570 52395TIP3 H167248 1.680 11.154 7.245 0.1230 -1.2727 1.5417 52395TIP3 H267249 1.626 11.189 7.382 -0.9031 0.7120 0.6730 52396TIP3 OH267250 1.844 9.016 14.304 0.1709 -0.5144 -0.1816 52396TIP3 H167251 1.924 8.975 14.272 1.9049 1.6015 1.1224 52396TIP3 H267252 1.840 9.100 14.257 -0.0723 0.3508 1.3289 52397TIP3 OH267253 8.365 4.696 11.858 0.0805 0.0652 -0.5552 52397TIP3 H167254 8.275 4.666 11.847 0.1721 -1.0103 1.2398 52397TIP3 H267255 8.413 4.656 11.785 -0.5942 -0.6629 -0.6095 52398TIP3 OH267256 3.747 3.860 14.247 -0.8352 -0.1009 -0.4369 52398TIP3 H167257 3.654 3.861 14.227 -0.7303 -3.6506 -1.8564 52398TIP3 H267258 3.753 3.818 14.333 -0.5073 0.6181 -0.0921 52399TIP3 OH267259 7.381 0.295 15.191 0.2334 0.6690 0.3265 52399TIP3 H167260 7.303 0.340 15.222 0.0733 0.4045 0.3051 52399TIP3 H267261 7.412 0.246 15.266 0.0775 0.3511 0.1816 52400TIP3 OH267262 2.492 5.803 11.696 0.1765 0.5336 0.1014 52400TIP3 H167263 2.497 5.795 11.792 0.0018 0.9303 0.1475 52400TIP3 H267264 2.403 5.834 11.680 -0.6351 -1.7831 -0.3475 52401TIP3 OH267265 5.618 11.423 8.472 -0.3938 0.2069 0.0125 52401TIP3 H167266 5.621 11.397 8.380 -0.6506 -0.0265 0.0655 52401TIP3 H267267 5.656 11.510 8.474 -0.0183 0.0514 -0.2566 52402TIP3 OH267268 9.319 7.508 13.715 -0.6157 -0.6120 -0.4282 52402TIP3 H167269 9.293 7.576 13.654 -1.6022 -1.4651 -0.9918 52402TIP3 H267270 9.370 7.446 13.663 1.4205 0.3075 0.3565 52403TIP3 OH267271 6.763 3.533 8.817 -0.6325 0.3966 0.0921 52403TIP3 H167272 6.706 3.463 8.850 2.0885 -1.0631 2.0598 52403TIP3 H267273 6.852 3.505 8.840 0.6448 4.4656 0.9728 52404TIP3 OH267274 2.792 8.577 10.772 0.6095 -0.1838 0.2137 52404TIP3 H167275 2.883 8.604 10.772 0.9772 -1.2760 -1.1578 52404TIP3 H267276 2.743 8.655 10.797 1.7627 1.1518 -1.4974 52405TIP3 OH267277 1.063 5.468 14.567 -0.1180 -0.4904 -0.0034 52405TIP3 H167278 1.155 5.478 14.542 -0.4660 0.0798 -1.1656 52405TIP3 H267279 1.048 5.537 14.631 -0.1825 0.7000 -1.2366 52406TIP3 OH267280 3.590 0.180 14.427 -0.1109 0.6626 -0.4886 52406TIP3 H167281 3.578 0.118 14.499 -1.0886 2.2019 0.7462 52406TIP3 H267282 3.680 0.211 14.437 -0.1742 0.7153 -0.0266 52407TIP3 OH267283 8.915 4.474 11.080 -0.0401 -0.2996 0.5612 52407TIP3 H167284 9.005 4.507 11.089 0.2938 -1.0662 0.1397 52407TIP3 H267285 8.865 4.524 11.144 0.4524 0.9616 -0.0043 52408TIP3 OH267286 10.201 6.072 12.537 -0.3462 -0.2881 0.2104 52408TIP3 H167287 10.218 6.001 12.475 -0.7055 0.9834 -1.4239 52408TIP3 H267288 10.125 6.043 12.587 0.6419 -1.8344 0.8864 52409TIP3 OH267289 9.471 0.155 11.861 0.1592 0.6339 0.4676 52409TIP3 H167290 9.383 0.126 11.885 -0.3416 0.8957 -0.9907 52409TIP3 H267291 9.464 0.250 11.854 0.1583 0.5267 -1.1784 52410TIP3 OH267292 2.715 4.206 9.665 0.1499 0.0969 -0.6441 52410TIP3 H167293 2.678 4.234 9.581 0.1769 -0.4149 -0.8275 52410TIP3 H267294 2.709 4.110 9.663 1.6855 -0.0194 -0.7763 52411TIP3 OH267295 5.459 2.129 9.988 0.1798 -0.4645 -0.6070 52411TIP3 H167296 5.445 2.057 9.927 2.4319 -1.6711 0.2149 52411TIP3 H267297 5.530 2.180 9.950 -0.6788 0.7793 -0.6428 52412TIP3 OH267298 3.926 8.207 12.343 -0.6258 -0.0998 0.4549 52412TIP3 H167299 3.881 8.222 12.259 -0.2405 -0.8772 0.1059 52412TIP3 H267300 3.956 8.117 12.339 0.6598 0.2936 0.8408 52413TIP3 OH267301 2.135 4.340 13.972 -0.6497 0.7749 0.0364 52413TIP3 H167302 2.223 4.309 13.990 0.2056 3.2650 0.6114 52413TIP3 H267303 2.085 4.261 13.952 1.1183 -0.9758 1.9947 52414TIP3 OH267304 8.110 8.075 9.189 0.6740 0.4969 0.6185 52414TIP3 H167305 8.020 8.068 9.221 0.1881 1.1883 -0.5512 52414TIP3 H267306 8.102 8.078 9.094 2.0459 -0.9306 0.4228 52415TIP3 OH267307 5.775 0.887 9.791 -0.0412 0.4366 -0.0283 52415TIP3 H167308 5.703 0.824 9.782 -0.8966 1.2630 0.7756 52415TIP3 H267309 5.745 0.948 9.858 0.4831 2.0789 -1.2040 52416TIP3 OH267310 9.961 7.991 10.450 0.1968 0.2952 0.0907 52416TIP3 H167311 9.901 8.014 10.521 -0.4941 -3.2921 0.8974 52416TIP3 H267312 10.025 7.933 10.491 1.1446 -0.0560 -1.7743 52417TIP3 OH267313 7.329 0.755 13.616 -0.6776 0.7308 0.4862 52417TIP3 H167314 7.399 0.715 13.667 -0.9574 -0.1323 0.2118 52417TIP3 H267315 7.372 0.789 13.538 -0.6312 -0.3141 0.0354 52418TIP3 OH267316 9.183 1.471 14.767 -0.1817 0.3383 -0.1070 52418TIP3 H167317 9.149 1.465 14.857 0.9178 1.2331 0.3975 52418TIP3 H267318 9.168 1.562 14.743 0.9124 0.4846 -0.2538 52419TIP3 OH267319 3.436 4.277 11.826 0.2030 -0.2848 -0.7749 52419TIP3 H167320 3.440 4.255 11.733 -0.0036 0.1360 -0.8881 52419TIP3 H267321 3.521 4.318 11.844 0.0201 0.1590 -0.9184 52420TIP3 OH267322 4.612 0.526 12.381 -0.1558 -0.1620 0.1232 52420TIP3 H167323 4.641 0.532 12.290 0.1089 -2.5719 -0.0203 52420TIP3 H267324 4.588 0.615 12.405 -0.0337 0.5633 -2.2351 52421TIP3 OH267325 5.959 2.551 11.885 0.0465 0.1921 -0.2635 52421TIP3 H167326 6.055 2.553 11.886 0.0560 0.7600 -1.1550 52421TIP3 H267327 5.938 2.467 11.844 0.2083 1.0878 -2.2606 52422TIP3 OH267328 6.653 4.409 9.463 -0.0394 0.1786 0.2280 52422TIP3 H167329 6.703 4.485 9.434 -2.1734 1.2133 -1.0475 52422TIP3 H267330 6.597 4.387 9.388 -1.1033 -1.2034 1.3643 52423TIP3 OH267331 1.148 10.416 8.529 -0.2742 0.5040 -0.2881 52423TIP3 H167332 1.135 10.352 8.599 0.6750 -0.4097 -0.9208 52423TIP3 H267333 1.086 10.486 8.549 -1.2380 -0.5400 0.5065 52424TIP3 OH267334 8.222 10.124 11.048 -0.4277 0.2351 -0.7550 52424TIP3 H167335 8.283 10.198 11.040 2.0126 -1.6848 -0.8983 52424TIP3 H267336 8.208 10.095 10.959 -0.7146 0.0073 -0.6363 52425TIP3 OH267337 8.090 4.519 12.684 -0.0183 0.6971 -0.0650 52425TIP3 H167338 8.173 4.567 12.684 0.5070 -0.1939 -0.3546 52425TIP3 H267339 8.113 4.431 12.656 -1.2168 0.6977 -1.1557 52426TIP3 OH267340 9.805 10.595 11.752 0.6245 -0.5385 -0.6520 52426TIP3 H167341 9.893 10.600 11.789 0.8744 -0.0422 -1.2747 52426TIP3 H267342 9.790 10.502 11.737 0.2198 -0.8178 1.3351 52427TIP3 OH267343 7.729 0.300 9.508 -0.2447 0.0197 -0.2935 52427TIP3 H167344 7.819 0.295 9.476 0.5549 -0.1696 1.7787 52427TIP3 H267345 7.680 0.342 9.438 1.1887 -1.0190 -1.9820 52428TIP3 OH267346 5.821 2.708 8.195 0.1327 0.1717 0.4047 52428TIP3 H167347 5.860 2.733 8.279 0.4752 0.0865 0.2728 52428TIP3 H267348 5.891 2.722 8.131 -0.0991 0.1533 0.1455 52429TIP3 OH267349 3.826 9.757 14.188 -0.1178 -0.5316 -0.4033 52429TIP3 H167350 3.835 9.852 14.183 -2.4035 -0.1731 1.0135 52429TIP3 H267351 3.766 9.735 14.117 -0.8907 -0.6776 0.2840 52430TIP3 OH267352 11.255 7.495 13.704 -0.5660 0.0048 0.4252 52430TIP3 H167353 11.190 7.534 13.645 0.9185 -0.8374 -1.9462 52430TIP3 H267354 11.244 7.401 13.690 -0.2923 -0.2194 1.6908 52431TIP3 OH267355 3.705 2.456 9.367 -0.2046 0.4613 -0.3437 52431TIP3 H167356 3.665 2.480 9.283 -0.6344 2.1081 0.2981 52431TIP3 H267357 3.799 2.464 9.352 -0.1353 -1.3186 -1.2352 52432TIP3 OH267358 9.764 7.587 10.096 0.0970 -0.4493 0.0392 52432TIP3 H167359 9.681 7.624 10.064 -0.1161 -0.0623 1.0088 52432TIP3 H267360 9.827 7.659 10.086 -0.1178 -0.1036 1.0874 52433TIP3 OH267361 5.638 0.244 7.090 0.5071 -0.1266 -0.3166 52433TIP3 H167362 5.683 0.305 7.150 1.4339 -0.5701 -0.5473 52433TIP3 H267363 5.703 0.176 7.072 -0.4286 -1.0577 -0.2724 52434TIP3 OH267364 10.863 3.653 9.331 -0.3261 -0.3345 0.2284 52434TIP3 H167365 10.869 3.561 9.307 -0.8229 -0.7611 1.6224 52434TIP3 H267366 10.831 3.652 9.421 2.2785 1.0893 1.2989 52435TIP3 OH267367 10.349 0.965 9.507 0.0317 -0.4979 -0.2815 52435TIP3 H167368 10.358 1.060 9.507 1.4259 -0.6086 -0.2565 52435TIP3 H267369 10.354 0.940 9.599 0.1204 -0.6243 -0.3195 52436TIP3 OH267370 10.881 5.570 13.664 0.4098 0.3739 -0.2230 52436TIP3 H167371 10.969 5.605 13.657 0.2439 0.9310 0.3806 52436TIP3 H267372 10.826 5.646 13.681 0.0726 -0.1903 1.4230 52437TIP3 OH267373 8.178 1.740 14.524 -0.0686 -1.0414 -0.0029 52437TIP3 H167374 8.199 1.770 14.613 -0.9778 -0.6821 0.1034 52437TIP3 H267375 8.084 1.722 14.527 -0.6981 1.4572 -1.5640 52438TIP3 OH267376 5.618 7.776 14.575 0.6878 0.4660 -0.7416 52438TIP3 H167377 5.543 7.835 14.574 0.0819 -0.2608 0.0072 52438TIP3 H267378 5.680 7.814 14.512 -0.2838 1.0941 -1.3381 52439TIP3 OH267379 8.553 5.385 11.863 -0.1601 -0.2121 -0.5284 52439TIP3 H167380 8.524 5.372 11.772 -0.7008 0.6259 -0.4928 52439TIP3 H267381 8.472 5.402 11.911 0.2954 1.4499 -0.2852 52440TIP3 OH267382 7.550 8.943 11.480 0.2931 0.0434 0.2480 52440TIP3 H167383 7.556 9.030 11.518 -2.1531 0.1425 0.5284 52440TIP3 H267384 7.641 8.913 11.474 1.1462 2.3915 0.5913 52441TIP3 OH267385 9.296 0.196 9.158 -0.1145 -0.5490 -0.4566 52441TIP3 H167386 9.361 0.221 9.092 -0.6691 -1.2103 -1.2864 52441TIP3 H267387 9.243 0.275 9.170 2.4824 0.9714 2.3732 52442TIP3 OH267388 0.870 11.335 11.995 0.0052 -0.0595 -0.0924 52442TIP3 H167389 0.815 11.334 12.073 1.7959 2.2828 1.3023 52442TIP3 H267390 0.816 11.377 11.928 -0.1769 1.6013 1.0584 52443TIP3 OH267391 8.431 6.862 12.790 -0.1321 0.0476 0.5362 52443TIP3 H167392 8.509 6.813 12.816 0.1150 0.2965 0.2722 52443TIP3 H267393 8.409 6.914 12.867 0.0494 0.0897 0.5598 52444TIP3 OH267394 2.537 2.868 13.671 -0.0977 -0.2353 0.0887 52444TIP3 H167395 2.443 2.867 13.689 -0.0210 -0.8670 0.5015 52444TIP3 H267396 2.545 2.893 13.579 -0.5027 4.0314 1.0024 52445TIP3 OH267397 5.135 10.940 11.406 0.0769 -0.3398 0.1701 52445TIP3 H167398 5.069 10.986 11.354 -2.7947 -1.4928 2.4583 52445TIP3 H267399 5.213 10.939 11.351 -1.5243 1.8639 -2.4167 52446TIP3 OH267400 4.925 8.072 14.361 0.6927 -0.2613 0.5663 52446TIP3 H167401 4.831 8.056 14.370 0.5636 0.5346 0.6503 52446TIP3 H267402 4.937 8.098 14.270 0.9990 -1.4295 0.2547 52447TIP3 OH267403 7.376 7.748 10.736 -0.1412 0.1965 0.0849 52447TIP3 H167404 7.438 7.689 10.694 -0.7851 0.2542 -0.9828 52447TIP3 H267405 7.383 7.728 10.829 2.0470 0.7706 0.0865 52448TIP3 OH267406 6.299 9.557 10.877 -0.5238 -0.6392 0.3209 52448TIP3 H167407 6.324 9.612 10.803 1.2557 -0.3147 1.1061 52448TIP3 H267408 6.285 9.619 10.949 -1.4249 -1.0141 0.4871 52449TIP3 OH267409 9.057 8.511 13.648 0.1811 0.6856 0.0354 52449TIP3 H167410 9.012 8.446 13.595 1.1743 0.6150 -0.7429 52449TIP3 H267411 9.092 8.462 13.722 2.0604 0.0363 -1.2179 52450TIP3 OH267412 5.332 9.773 12.849 -0.5177 -0.6914 0.5945 52450TIP3 H167413 5.257 9.795 12.795 -0.0421 -1.5721 -0.4504 52450TIP3 H267414 5.387 9.718 12.794 0.7475 -0.3332 1.4462 52451TIP3 OH267415 6.692 10.362 8.733 0.0664 -0.0251 -0.1962 52451TIP3 H167416 6.598 10.370 8.751 0.1314 -1.4013 0.8291 52451TIP3 H267417 6.734 10.421 8.795 -0.0664 -0.0494 -0.0836 52452TIP3 OH267418 7.757 1.661 13.764 0.2372 -0.3368 -0.6122 52452TIP3 H167419 7.798 1.620 13.688 -1.0147 0.0347 -1.5323 52452TIP3 H267420 7.734 1.588 13.821 1.2267 -0.6163 -0.5514 52453TIP3 OH267421 5.765 10.629 13.725 -0.8352 -0.0531 0.6682 52453TIP3 H167422 5.677 10.638 13.689 -0.6241 -3.3539 -1.1426 52453TIP3 H267423 5.813 10.706 13.693 -2.2648 0.1729 -1.0911 52454TIP3 OH267424 1.687 5.303 8.720 -0.0608 -0.5071 -0.2525 52454TIP3 H167425 1.683 5.316 8.815 -0.2111 0.3274 -0.3646 52454TIP3 H267426 1.779 5.288 8.702 0.2952 1.3540 -0.1984 52455TIP3 OH267427 4.404 9.047 10.784 0.1589 0.0799 -0.3916 52455TIP3 H167428 4.462 8.971 10.791 1.7225 1.0972 -1.7351 52455TIP3 H267429 4.416 9.079 10.695 -1.6193 1.0350 -0.3359 52456TIP3 OH267430 2.765 6.640 12.993 -0.5177 -0.0351 -0.1749 52456TIP3 H167431 2.860 6.650 12.987 -0.4083 -0.7376 0.2604 52456TIP3 H267432 2.731 6.689 12.919 0.1388 0.8886 0.1105 52457TIP3 OH267433 3.613 0.598 12.831 0.0776 0.4247 0.4059 52457TIP3 H167434 3.616 0.548 12.750 -0.0834 0.6600 0.2548 52457TIP3 H267435 3.522 0.593 12.859 -0.2623 1.8616 -0.3808 52458TIP3 OH267436 6.519 5.045 11.356 0.5201 -0.2247 -0.3497 52458TIP3 H167437 6.467 5.009 11.284 -1.0215 0.5201 0.3547 52458TIP3 H267438 6.547 5.131 11.324 -1.1681 0.6182 0.3492 52459TIP3 OH267439 7.439 2.970 11.444 0.3487 -0.0321 0.2882 52459TIP3 H167440 7.502 3.013 11.387 -0.8671 -0.7635 -1.7122 52459TIP3 H267441 7.491 2.911 11.499 1.3849 -0.8884 -1.5451 52460TIP3 OH267442 4.424 7.259 12.397 0.0848 0.7068 0.4358 52460TIP3 H167443 4.486 7.287 12.331 -1.2348 1.1698 -0.6409 52460TIP3 H267444 4.468 7.186 12.442 0.3670 -0.7683 -2.0606 52461TIP3 OH267445 0.963 7.500 12.414 -0.1534 0.0896 -0.0176 52461TIP3 H167446 0.978 7.500 12.320 -0.0144 0.3154 0.0036 52461TIP3 H267447 1.034 7.446 12.450 -1.0887 -1.2965 -0.1737 52462TIP3 OH267448 9.701 10.385 9.113 0.1954 0.6271 0.3013 52462TIP3 H167449 9.729 10.396 9.204 3.2886 -0.2833 -0.4228 52462TIP3 H267450 9.747 10.455 9.066 0.2384 -0.1282 -0.8146 52463TIP3 OH267451 11.429 3.705 9.616 0.2474 -0.2988 0.1341 52463TIP3 H167452 11.356 3.694 9.555 -0.8704 0.6402 1.2445 52463TIP3 H267453 11.475 3.783 9.585 0.4630 -0.5759 -0.2502 52464TIP3 OH267454 3.401 5.400 7.763 -0.1430 -0.0368 0.6066 52464TIP3 H167455 3.336 5.361 7.822 -0.7953 0.0262 -0.0509 52464TIP3 H267456 3.441 5.325 7.719 0.0987 -0.0672 0.8782 52465TIP3 OH267457 8.879 7.309 9.557 -0.6096 0.0614 -0.5359 52465TIP3 H167458 8.933 7.315 9.478 -1.4077 0.3026 -1.0763 52465TIP3 H267459 8.855 7.399 9.577 0.2466 0.0890 0.4702 52466TIP3 OH267460 10.724 3.902 12.698 -0.5815 -0.3051 -0.4163 52466TIP3 H167461 10.804 3.851 12.707 -0.0995 0.4778 -0.1472 52466TIP3 H267462 10.696 3.918 12.789 -0.4594 0.3077 -0.4808 52467TIP3 OH267463 5.598 4.679 8.814 0.1931 0.0642 -0.3208 52467TIP3 H167464 5.680 4.666 8.767 1.2555 -0.3953 1.5577 52467TIP3 H267465 5.555 4.594 8.810 -0.0867 0.2280 -1.0591 52468TIP3 OH267466 6.633 6.485 15.032 0.0585 -0.1410 0.2133 52468TIP3 H167467 6.594 6.471 14.946 0.2684 -0.5435 0.1823 52468TIP3 H267468 6.636 6.398 15.071 0.3875 -0.0243 0.4468 52469TIP3 OH267469 8.780 0.039 12.207 0.0772 0.2227 0.1270 52469TIP3 H167470 8.760 -0.050 12.234 -0.3929 0.1122 -0.5610 52469TIP3 H267471 8.719 0.057 12.135 -1.3519 1.8731 1.6608 52470TIP3 OH267472 9.331 4.799 8.256 0.0563 -0.0792 -0.0666 52470TIP3 H167473 9.321 4.869 8.321 0.6654 0.9596 -1.0564 52470TIP3 H267474 9.381 4.839 8.185 -0.1871 -1.3276 -0.9755 52471TIP3 OH267475 0.555 0.715 14.243 -0.2660 -0.0963 -0.8114 52471TIP3 H167476 0.645 0.731 14.268 -0.6306 -1.4300 1.6922 52471TIP3 H267477 0.561 0.662 14.163 1.2275 -1.4100 0.1276 52472TIP3 OH267478 5.124 0.073 11.037 -0.0539 0.9095 0.4890 52472TIP3 H167479 5.187 0.014 11.079 1.1199 1.9150 0.2134 52472TIP3 H267480 5.122 0.045 10.946 1.1806 1.8060 0.1582 52473TIP3 OH267481 0.494 9.064 7.465 0.2334 -0.9021 0.2451 52473TIP3 H167482 0.437 9.032 7.395 -1.0453 -1.3156 1.4241 52473TIP3 H267483 0.482 9.001 7.537 2.9723 -1.5764 0.2164 52474TIP3 OH267484 2.858 10.702 9.904 -0.0142 -0.0040 0.1492 52474TIP3 H167485 2.880 10.791 9.876 -1.1448 0.1299 -0.4068 52474TIP3 H267486 2.764 10.706 9.924 -0.5003 -1.4545 -1.5574 52475TIP3 OH267487 5.529 3.883 7.773 0.1250 -0.2327 -0.7702 52475TIP3 H167488 5.501 3.926 7.692 2.6033 1.0879 -1.0068 52475TIP3 H267489 5.462 3.906 7.837 -0.1472 1.5346 -1.6383 52476TIP3 OH267490 5.971 0.793 8.852 -0.2265 0.1440 0.1942 52476TIP3 H167491 5.989 0.866 8.792 -1.2463 0.5749 0.3834 52476TIP3 H267492 5.894 0.750 8.815 0.9900 -1.5290 -0.5104 52477TIP3 OH267493 5.197 2.840 11.301 -0.4192 -0.2841 -0.4971 52477TIP3 H167494 5.165 2.865 11.388 -1.2761 0.5217 -1.0313 52477TIP3 H267495 5.130 2.871 11.241 0.7359 0.2341 -1.5507 52478TIP3 OH267496 6.949 3.584 10.814 0.2233 -0.3343 -0.1687 52478TIP3 H167497 6.869 3.539 10.839 0.1533 -0.1256 -0.0154 52478TIP3 H267498 6.919 3.656 10.758 0.2798 -0.1008 0.0981 52479TIP3 OH267499 1.984 6.734 13.372 -0.0952 0.6804 -0.2729 52479TIP3 H167500 2.061 6.734 13.428 -0.1334 -0.0055 -0.2117 52479TIP3 H267501 2.019 6.728 13.283 -0.0290 1.9056 -0.3486 52480TIP3 OH267502 7.374 3.728 12.153 0.1228 -0.2297 -0.1011 52480TIP3 H167503 7.459 3.704 12.116 0.3108 -0.9903 0.7958 52480TIP3 H267504 7.394 3.794 12.218 0.1728 -1.2169 0.9102 52481TIP3 OH267505 1.702 6.194 11.023 0.0413 -0.3201 -0.2724 52481TIP3 H167506 1.767 6.210 10.955 0.7377 1.7484 0.7682 52481TIP3 H267507 1.648 6.273 11.023 -0.2287 -0.4737 1.2356 52482TIP3 OH267508 10.762 7.241 10.261 0.9162 0.0893 -0.7989 52482TIP3 H167509 10.762 7.222 10.168 -1.8169 -0.4666 -0.7650 52482TIP3 H267510 10.801 7.164 10.302 2.0181 0.2907 -1.4393 52483TIP3 OH267511 4.831 10.677 10.550 0.3265 -0.1976 0.0788 52483TIP3 H167512 4.901 10.700 10.489 0.9389 -1.9805 0.0603 52483TIP3 H267513 4.845 10.585 10.570 -1.4395 -0.3463 0.8624 52484TIP3 OH267514 9.020 3.497 14.102 0.2968 -0.0623 -0.3777 52484TIP3 H167515 9.052 3.407 14.109 1.0060 -0.3198 -4.2481 52484TIP3 H267516 8.927 3.488 14.082 0.1091 0.1304 0.4031 52485TIP3 OH267517 6.551 8.707 12.833 -0.5005 -0.1508 0.2291 52485TIP3 H167518 6.572 8.760 12.756 -0.9312 2.3325 1.6937 52485TIP3 H267519 6.464 8.671 12.814 0.2312 -1.2442 -1.2199 52486TIP3 OH267520 4.180 11.118 10.625 -0.5642 -0.5948 -0.0186 52486TIP3 H167521 4.097 11.140 10.583 0.6869 0.1254 -2.2699 52486TIP3 H267522 4.214 11.201 10.656 -0.7011 -0.9018 0.9832 52487TIP3 OH267523 4.553 5.885 13.809 0.4859 0.3200 0.1843 52487TIP3 H167524 4.549 5.973 13.846 -1.9438 0.2025 0.3969 52487TIP3 H267525 4.472 5.877 13.758 0.5371 -1.8456 0.3574 52488TIP3 OH267526 9.035 8.259 11.389 -0.0086 0.0875 -0.0231 52488TIP3 H167527 9.111 8.305 11.423 0.4915 0.7215 -1.8683 52488TIP3 H267528 9.061 8.230 11.301 -2.0472 0.8459 -0.9562 52489TIP3 OH267529 4.988 5.674 8.718 0.2547 0.1843 0.2906 52489TIP3 H167530 5.003 5.766 8.696 1.0888 0.3717 1.5397 52489TIP3 H267531 5.072 5.643 8.749 0.0957 -1.1513 -0.5553 52490TIP3 OH267532 10.417 7.976 9.671 0.2216 -0.5111 0.5630 52490TIP3 H167533 10.323 7.964 9.663 0.4777 -2.9646 0.4533 52490TIP3 H267534 10.428 8.022 9.755 -1.0807 0.6742 0.1170 52491TIP3 OH267535 2.406 5.192 11.290 -0.3766 -0.3250 0.2039 52491TIP3 H167536 2.360 5.128 11.237 1.6404 -0.0435 -2.0690 52491TIP3 H267537 2.411 5.271 11.235 1.5150 0.0940 0.8705 52492TIP3 OH267538 10.872 4.294 9.404 -0.5709 -0.0561 0.0190 52492TIP3 H167539 10.954 4.321 9.445 0.6709 0.0093 -2.3028 52492TIP3 H267540 10.805 4.344 9.450 0.7613 0.4771 1.4883 52493TIP3 OH267541 10.500 6.669 9.286 -0.1012 -0.3956 0.4709 52493TIP3 H167542 10.524 6.685 9.377 1.1523 2.0213 -0.2035 52493TIP3 H267543 10.583 6.653 9.241 -0.6063 -0.6010 -0.4238 52494TIP3 OH267544 1.449 11.251 14.745 0.2298 -0.0927 0.1696 52494TIP3 H167545 1.408 11.177 14.790 -0.6938 0.0453 -0.4130 52494TIP3 H267546 1.375 11.303 14.713 0.8634 1.0714 0.5481 52495TIP3 OH267547 4.184 3.139 14.673 0.5224 -0.1343 0.7121 52495TIP3 H167548 4.156 3.048 14.660 1.0822 -0.2049 -0.0662 52495TIP3 H267549 4.140 3.188 14.604 1.0576 0.0089 0.4707 52496TIP3 OH267550 8.416 4.735 10.469 0.0866 0.1290 -0.2185 52496TIP3 H167551 8.393 4.666 10.531 -1.0606 -2.1332 -2.9185 52496TIP3 H267552 8.401 4.817 10.516 -1.9827 -1.4227 2.0368 52497TIP3 OH267553 7.733 9.670 12.789 -0.5369 -0.5943 0.8430 52497TIP3 H167554 7.765 9.756 12.762 -0.3061 -0.4738 1.4678 52497TIP3 H267555 7.794 9.642 12.858 -0.3402 -1.4659 0.3325 52498TIP3 OH267556 0.237 5.780 14.681 0.0014 -0.1185 -0.5362 52498TIP3 H167557 0.171 5.711 14.673 0.1819 -0.0667 -4.2191 52498TIP3 H267558 0.320 5.734 14.686 -0.0282 -0.1474 -0.2624 52499TIP3 OH267559 6.516 11.185 12.804 0.2104 -0.3566 0.6974 52499TIP3 H167560 6.597 11.207 12.758 0.8255 0.6134 2.1608 52499TIP3 H267561 6.540 11.113 12.862 0.4423 0.8353 2.1525 52500TIP3 OH267562 6.978 1.105 9.987 -0.4630 0.3997 0.8811 52500TIP3 H167563 7.012 1.086 10.075 0.4099 -0.9710 0.2861 52500TIP3 H267564 6.929 1.026 9.963 1.8080 -0.5868 -0.9892 52501TIP3 OH267565 8.271 11.092 12.390 -0.1685 0.9567 -0.1042 52501TIP3 H167566 8.296 11.008 12.350 -1.0907 1.0489 -0.9101 52501TIP3 H267567 8.346 11.148 12.375 0.3442 0.3636 0.1834 52502TIP3 OH267568 8.613 6.988 13.730 0.0708 -0.6040 0.5685 52502TIP3 H167569 8.683 6.995 13.665 -1.2289 0.2182 -0.8197 52502TIP3 H267570 8.601 7.077 13.762 1.2062 -1.1195 2.5613 52503TIP3 OH267571 5.749 8.939 14.281 0.2400 0.0386 -0.0958 52503TIP3 H167572 5.738 8.862 14.338 0.0340 1.3727 1.7521 52503TIP3 H267573 5.730 8.906 14.193 -1.1588 -1.7431 0.7967 52504TIP3 OH267574 0.833 10.023 8.526 0.5888 0.3667 0.0995 52504TIP3 H167575 0.754 10.032 8.471 0.9177 -0.2493 -0.5011 52504TIP3 H267576 0.831 9.931 8.554 0.1116 0.8172 1.6398 52505TIP3 OH267577 0.959 9.938 13.970 -0.3354 0.3153 0.7898 52505TIP3 H167578 1.054 9.944 13.961 -0.3177 -1.6033 -1.5932 52505TIP3 H267579 0.944 9.912 14.061 1.6296 -1.4868 0.6760 52506TIP3 OH267580 7.497 9.446 8.986 0.0951 -0.2027 0.7895 52506TIP3 H167581 7.470 9.503 9.058 -0.8675 0.6042 -0.1669 52506TIP3 H267582 7.546 9.503 8.927 -2.5843 0.2880 -1.2011 52507TIP3 OH267583 6.075 5.065 9.653 -0.4187 0.5361 -0.0311 52507TIP3 H167584 6.016 5.018 9.594 0.0550 0.0327 -0.1180 52507TIP3 H267585 6.104 5.141 9.602 0.9206 -0.5208 -0.9250 52508TIP3 OH267586 0.438 8.514 9.707 0.2912 0.7115 -0.8225 52508TIP3 H167587 0.448 8.508 9.612 2.3993 1.2049 -0.6758 52508TIP3 H267588 0.454 8.606 9.727 1.5958 0.3128 0.1462 52509TIP3 OH267589 8.685 4.789 14.365 0.3225 -0.0694 -0.0787 52509TIP3 H167590 8.779 4.804 14.357 0.4549 1.2144 2.6862 52509TIP3 H267591 8.677 4.701 14.401 0.2689 -1.2217 -2.7379 52510TIP3 OH267592 10.095 1.807 13.130 -0.1649 0.1599 -0.4860 52510TIP3 H167593 10.005 1.809 13.096 -0.3684 3.7606 -0.1502 52510TIP3 H267594 10.143 1.869 13.075 2.3230 -1.9600 -0.9033 52511TIP3 OH267595 11.097 5.261 10.215 -0.3890 0.0107 -0.1714 52511TIP3 H167596 11.148 5.310 10.151 -1.0759 1.1040 0.0720 52511TIP3 H267597 11.156 5.193 10.247 1.4851 2.0955 1.1739 52512TIP3 OH267598 3.580 10.551 9.008 -0.2503 0.2375 0.4423 52512TIP3 H167599 3.521 10.477 8.993 -1.1413 1.1536 -0.7897 52512TIP3 H267600 3.554 10.586 9.093 -0.7963 0.0104 0.3722 52513TIP3 OH267601 3.615 5.543 11.799 -0.2983 0.1637 0.0320 52513TIP3 H167602 3.667 5.585 11.868 -0.2014 -1.2260 0.8424 52513TIP3 H267603 3.557 5.612 11.767 -0.6910 0.7229 1.8451 52514TIP3 OH267604 0.198 10.681 13.240 -0.0096 -0.3020 0.2262 52514TIP3 H167605 0.112 10.641 13.249 -0.1383 0.2012 1.4181 52514TIP3 H267606 0.197 10.721 13.153 -1.4415 0.7436 0.6993 52515TIP3 OH267607 4.481 2.831 9.301 0.1326 0.0076 0.0269 52515TIP3 H167608 4.396 2.874 9.293 0.3268 0.2961 -0.5826 52515TIP3 H267609 4.544 2.902 9.312 0.2302 -0.2377 1.1965 52516TIP3 OH267610 11.058 8.377 12.348 0.1008 0.0933 0.1683 52516TIP3 H167611 11.123 8.367 12.279 -0.5334 0.4376 -0.4877 52516TIP3 H267612 10.975 8.352 12.307 -0.4786 1.5131 0.4272 52517TIP3 OH267613 5.813 6.979 8.688 0.5344 -0.9252 -0.4222 52517TIP3 H167614 5.764 7.052 8.653 0.3983 0.0368 1.6521 52517TIP3 H267615 5.893 6.976 8.635 0.1608 0.1702 -1.0716 52518TIP3 OH267616 2.669 5.371 9.929 -0.0682 0.1312 -0.0982 52518TIP3 H167617 2.612 5.395 9.855 -0.6539 -0.2378 0.2213 52518TIP3 H267618 2.633 5.420 10.003 2.0040 2.4800 -0.4938 52519TIP3 OH267619 3.757 0.125 13.827 -0.2941 0.4637 0.2163 52519TIP3 H167620 3.836 0.128 13.882 0.8599 0.2396 -1.3417 52519TIP3 H267621 3.685 0.119 13.888 1.0117 -1.4407 1.6859 52520TIP3 OH267622 7.500 7.530 11.016 -0.2156 0.0050 -0.1925 52520TIP3 H167623 7.414 7.490 11.004 -0.3058 0.1133 0.0791 52520TIP3 H267624 7.529 7.501 11.103 0.2877 -0.5184 -0.5265 52521TIP3 OH267625 8.844 8.503 8.501 0.9773 0.2613 -0.6681 52521TIP3 H167626 8.915 8.450 8.537 1.6514 1.6299 0.1114 52521TIP3 H267627 8.855 8.498 8.407 1.1813 -0.7647 -0.5975 52522TIP3 OH267628 7.082 10.438 10.377 0.5737 -0.8323 -0.3257 52522TIP3 H167629 7.097 10.506 10.443 1.6901 -1.1425 -0.2396 52522TIP3 H267630 6.996 10.460 10.340 -0.7373 -1.4232 2.1261 52523TIP3 OH267631 3.943 0.954 12.724 0.2176 0.1224 -0.7504 52523TIP3 H167632 3.913 0.890 12.789 2.2984 0.9623 1.1496 52523TIP3 H267633 4.023 0.916 12.688 -0.3595 0.1529 -2.1462 52524TIP3 OH267634 9.695 6.505 14.443 0.4537 -0.2609 -0.0403 52524TIP3 H167635 9.618 6.559 14.428 0.8604 0.6389 0.9696 52524TIP3 H267636 9.678 6.424 14.393 -1.6725 -0.5998 1.1016 52525TIP3 OH267637 4.649 8.940 8.848 -0.5419 -0.1855 -0.1382 52525TIP3 H167638 4.725 8.904 8.803 -1.0423 -2.1232 0.4714 52525TIP3 H267639 4.580 8.874 8.835 -1.3382 0.2588 1.5491 52526TIP3 OH267640 3.820 7.055 13.965 -0.5707 -0.2393 0.0941 52526TIP3 H167641 3.775 7.138 13.978 -0.3626 -0.2835 1.1886 52526TIP3 H267642 3.912 7.079 13.956 -0.4878 -0.3533 0.5901 52527TIP3 OH267643 5.458 7.557 10.059 0.0061 -0.0558 -0.1234 52527TIP3 H167644 5.378 7.540 10.107 -0.0284 0.8119 0.1484 52527TIP3 H267645 5.473 7.478 10.007 0.7067 -1.5234 2.1934 52528TIP3 OH267646 2.345 5.066 13.722 -0.3988 0.6117 0.4736 52528TIP3 H167647 2.288 5.097 13.652 0.8332 0.5534 -0.5814 52528TIP3 H267648 2.428 5.111 13.709 0.4578 -0.8099 0.7445 52529TIP3 OH267649 1.887 7.682 13.166 -0.1520 0.0158 -0.0073 52529TIP3 H167650 1.812 7.623 13.171 -0.1447 -0.2936 -2.3573 52529TIP3 H267651 1.954 7.639 13.220 -0.3824 -1.8040 -1.0745 52530TIP3 OH267652 6.545 9.950 10.719 0.1287 0.5841 -0.2344 52530TIP3 H167653 6.466 9.897 10.728 -0.1017 0.7781 -1.0796 52530TIP3 H267654 6.553 9.966 10.625 1.5104 0.0625 -0.2264 52531TIP3 OH267655 2.906 4.461 12.098 0.1612 -0.1071 0.5266 52531TIP3 H167656 2.863 4.402 12.036 -0.9543 0.2924 0.8774 52531TIP3 H267657 2.837 4.483 12.161 0.6630 1.2361 0.6421 52532TIP3 OH267658 3.711 0.109 13.415 -0.2544 0.4283 -0.3410 52532TIP3 H167659 3.758 0.172 13.469 0.6128 0.2091 -0.8294 52532TIP3 H267660 3.712 0.148 13.327 -0.4503 0.1271 -0.4801 52533TIP3 OH267661 9.506 11.339 14.340 -0.4475 -0.0990 0.6904 52533TIP3 H167662 9.530 11.382 14.258 1.2069 -2.3675 -0.1452 52533TIP3 H267663 9.412 11.326 14.334 -0.1454 -1.8966 -1.8276 52534TIP3 OH267664 5.673 9.223 9.729 0.1526 0.2526 -0.3019 52534TIP3 H167665 5.663 9.135 9.765 1.5946 0.5376 0.8969 52534TIP3 H267666 5.585 9.261 9.736 -0.1345 -0.5305 0.7060 52535TIP3 OH267667 10.467 0.048 10.898 0.0684 -0.2488 1.2442 52535TIP3 H167668 10.432 0.013 10.816 -0.1085 0.6475 0.9333 52535TIP3 H267669 10.393 0.094 10.938 0.0175 -1.0775 2.1456 52536TIP3 OH267670 2.646 2.256 13.755 0.3341 0.1668 0.3749 52536TIP3 H167671 2.634 2.322 13.687 0.3681 -1.0297 -0.8471 52536TIP3 H267672 2.727 2.211 13.730 -0.7788 -1.7175 -0.0761 52537TIP3 OH267673 8.252 10.355 12.886 -0.1411 0.4476 -0.9100 52537TIP3 H167674 8.197 10.393 12.818 -1.7926 3.3783 1.8126 52537TIP3 H267675 8.301 10.429 12.922 1.4373 -1.1622 0.4420 52538TIP3 OH267676 10.876 3.241 10.352 -0.0973 0.3403 0.3406 52538TIP3 H167677 10.953 3.202 10.311 0.0952 1.2997 -0.2428 52538TIP3 H267678 10.806 3.229 10.289 -0.1262 0.5779 0.3250 52539TIP3 OH267679 3.949 2.373 12.538 0.3596 0.4751 0.0424 52539TIP3 H167680 3.937 2.428 12.460 1.1675 0.6654 0.0452 52539TIP3 H267681 4.044 2.366 12.548 0.2906 -1.2745 -0.1991 52540TIP3 OH267682 3.275 1.561 12.534 -0.0033 0.2383 0.3881 52540TIP3 H167683 3.309 1.553 12.623 0.0436 -2.0248 0.2265 52540TIP3 H267684 3.302 1.648 12.506 -1.1096 1.5366 3.0077 52541TIP3 OH267685 10.757 7.971 8.006 -0.3247 -0.3147 0.1065 52541TIP3 H167686 10.706 7.900 7.966 0.5435 -0.7279 -0.3053 52541TIP3 H267687 10.749 8.044 7.944 0.1824 -0.6230 -0.3347 52542TIP3 OH267688 7.774 11.444 9.277 0.3453 -0.4976 -0.8319 52542TIP3 H167689 7.857 11.485 9.299 -0.1994 0.6990 -0.9217 52542TIP3 H267690 7.798 11.357 9.244 1.5772 -0.0003 -1.2945 52543TIP3 OH267691 9.458 10.916 14.543 0.1458 0.2983 0.2777 52543TIP3 H167692 9.406 10.988 14.579 -1.6448 0.0920 -1.7398 52543TIP3 H267693 9.448 10.845 14.608 -2.0248 0.3179 0.0297 52544TIP3 OH267694 3.948 0.005 10.210 -0.0318 0.1026 0.4912 52544TIP3 H167695 3.895 0.047 10.279 0.2175 -0.8040 1.2484 52544TIP3 H267696 3.904 0.028 10.129 -3.4593 -3.0895 1.2050 52545TIP3 OH267697 11.380 10.899 9.542 -0.8930 -0.1771 0.2579 52545TIP3 H167698 11.361 10.811 9.576 -2.1072 -0.8215 -1.9043 52545TIP3 H267699 11.476 10.902 9.538 -0.6410 -0.0545 3.4777 52546TIP3 OH267700 4.202 9.063 13.068 0.1259 0.1310 -0.2488 52546TIP3 H167701 4.258 8.989 13.094 -0.6624 -0.1198 0.7919 52546TIP3 H267702 4.142 9.026 13.003 0.9569 0.3357 -1.1618 52547TIP3 OH267703 5.391 8.942 13.697 0.3440 -0.2596 -0.1589 52547TIP3 H167704 5.457 8.934 13.629 -1.0198 -0.0837 -1.5484 52547TIP3 H267705 5.372 9.036 13.702 0.7652 -0.2137 0.8101 52548TIP3 OH267706 8.261 6.524 10.051 0.0842 -0.2978 0.6567 52548TIP3 H167707 8.343 6.492 10.088 -0.0649 -1.4847 -0.0145 52548TIP3 H267708 8.245 6.468 9.975 -0.4683 1.0216 -0.2418 52549TIP3 OH267709 4.135 7.540 12.065 0.0325 -0.0766 -0.4035 52549TIP3 H167710 4.187 7.461 12.084 0.9895 0.1458 -1.9352 52549TIP3 H267711 4.132 7.544 11.970 -0.5432 1.4051 -0.3435 52550TIP3 OH267712 9.902 2.420 15.091 -0.0712 -0.2040 -0.3002 52550TIP3 H167713 9.885 2.333 15.054 -1.3022 0.0605 -0.3936 52550TIP3 H267714 9.911 2.405 15.185 -0.8841 -0.3663 -0.2395 52551TIP3 OH267715 5.825 3.443 8.655 -0.0630 -0.2937 0.3019 52551TIP3 H167716 5.820 3.437 8.751 0.3671 -0.1723 0.3350 52551TIP3 H267717 5.734 3.445 8.626 -0.1951 -0.5335 0.6958 52552TIP3 OH267718 8.628 11.205 13.134 0.1259 0.3473 0.3471 52552TIP3 H167719 8.584 11.253 13.064 -1.1645 0.4659 1.2121 52552TIP3 H267720 8.697 11.263 13.163 0.8101 0.2215 -0.9333 52553TIP3 OH267721 5.717 1.536 11.279 -0.0829 -0.5977 -0.7177 52553TIP3 H167722 5.636 1.586 11.274 1.0205 1.5157 0.9876 52553TIP3 H267723 5.755 1.543 11.192 -0.8054 0.0293 -0.9977 52554TIP3 OH267724 9.456 4.537 12.677 -0.7294 -0.2884 0.6427 52554TIP3 H167725 9.514 4.508 12.606 0.2454 1.2094 0.7749 52554TIP3 H267726 9.401 4.461 12.696 0.6346 -1.4978 -0.0619 52555TIP3 OH267727 1.210 6.068 8.252 -0.2394 -0.1354 -0.3432 52555TIP3 H167728 1.177 6.008 8.319 -0.6871 1.4146 0.8666 52555TIP3 H267729 1.305 6.052 8.250 0.2160 1.5083 2.5379 52556TIP3 OH267730 9.219 8.058 9.644 0.2149 -0.4249 0.2107 52556TIP3 H167731 9.244 7.985 9.588 -2.1701 -0.7340 -0.5746 52556TIP3 H267732 9.225 8.135 9.588 0.6185 -0.3237 0.3904 52557TIP3 OH267733 7.557 10.352 10.125 -0.5505 -0.3156 -0.3202 52557TIP3 H167734 7.605 10.390 10.052 -1.4568 1.8451 0.1084 52557TIP3 H267735 7.512 10.277 10.087 -0.4239 0.3196 -1.8260 52558TIP3 OH267736 6.718 1.562 10.149 0.0721 -0.1289 -0.0126 52558TIP3 H167737 6.764 1.642 10.175 -1.7450 0.6331 1.1334 52558TIP3 H267738 6.633 1.568 10.194 0.1884 -3.1396 0.8604 52559TIP3 OH267739 0.384 5.331 9.624 0.4041 -0.4634 -0.2485 52559TIP3 H167740 0.298 5.301 9.655 -0.0588 1.6568 0.6974 52559TIP3 H267741 0.368 5.364 9.536 -0.0137 0.9312 0.3318 52560TIP3 OH267742 4.514 4.673 14.822 -0.1971 0.0824 -0.1354 52560TIP3 H167743 4.510 4.613 14.897 -2.6902 -0.1873 -0.4016 52560TIP3 H267744 4.501 4.760 14.860 -2.2439 -0.1239 -0.2687 52561TIP3 OH267745 8.115 3.393 14.615 -0.0364 0.2967 -0.3435 52561TIP3 H167746 8.180 3.439 14.668 -1.7684 1.0198 1.2920 52561TIP3 H267747 8.115 3.439 14.531 0.8618 0.8909 -0.0331 52562TIP3 OH267748 0.462 7.042 12.484 -0.3256 0.9048 -0.6155 52562TIP3 H167749 0.525 6.997 12.428 -1.1623 0.4452 -1.2074 52562TIP3 H267750 0.433 6.976 12.546 2.2663 1.9426 1.9247 52563TIP3 OH267751 8.817 1.612 11.405 0.6902 0.4417 -0.5834 52563TIP3 H167752 8.735 1.574 11.437 1.5180 0.2669 1.4864 52563TIP3 H267753 8.792 1.662 11.328 -1.2881 -0.0182 -0.2859 52564TIP3 OH267754 6.543 6.396 14.304 -0.8454 0.3815 -0.1339 52564TIP3 H167755 6.530 6.303 14.285 0.3662 0.1731 -0.0255 52564TIP3 H267756 6.616 6.398 14.366 -1.1920 1.3792 0.2610 52565TIP3 OH267757 8.628 7.438 11.400 0.7243 0.0089 -0.2315 52565TIP3 H167758 8.567 7.470 11.467 0.1093 0.4014 -0.9618 52565TIP3 H267759 8.581 7.449 11.317 1.7978 0.3680 -0.8215 52566TIP3 OH267760 11.081 2.721 13.622 -0.4123 -0.6039 0.0673 52566TIP3 H167761 11.137 2.686 13.552 -1.1221 1.3770 -1.5849 52566TIP3 H267762 11.057 2.644 13.673 -1.5992 -2.5778 -3.1100 52567TIP3 OH267763 8.436 7.187 11.187 0.1693 -0.0119 0.5786 52567TIP3 H167764 8.408 7.098 11.212 -0.7750 -0.0682 -0.6194 52567TIP3 H267765 8.355 7.232 11.163 0.5967 1.3180 1.5398 52568TIP3 OH267766 2.175 1.636 9.958 -0.0897 -0.5820 0.5171 52568TIP3 H167767 2.094 1.627 10.008 1.0380 -1.6027 2.2939 52568TIP3 H267768 2.226 1.558 9.981 2.5793 1.3835 1.8682 52569TIP3 OH267769 11.337 4.529 10.861 0.2308 0.5701 -0.6718 52569TIP3 H167770 11.275 4.457 10.870 -1.0337 1.6845 -0.1618 52569TIP3 H267771 11.320 4.564 10.773 0.1887 0.8319 -0.5602 52570TIP3 OH267772 8.189 10.419 10.666 -0.1025 -0.2266 0.2543 52570TIP3 H167773 8.101 10.432 10.630 0.4354 -0.0974 -1.0732 52570TIP3 H267774 8.187 10.465 10.750 -0.3568 2.6434 -1.2002 52571TIP3 OH267775 9.205 10.365 12.470 0.3656 -0.4032 -0.2374 52571TIP3 H167776 9.174 10.324 12.550 -2.0863 0.5556 -0.5776 52571TIP3 H267777 9.281 10.313 12.443 1.3495 -0.6831 2.7065 52572TIP3 OH267778 5.920 0.098 9.513 0.5999 0.6767 -0.1575 52572TIP3 H167779 5.896 0.122 9.423 -0.5609 1.6327 0.3882 52572TIP3 H267780 5.921 0.002 9.512 -0.6530 0.6419 -0.8925 52573TIP3 OH267781 6.096 6.021 15.891 0.3237 0.4582 -0.3570 52573TIP3 H167782 6.176 6.073 15.882 0.7691 -0.0091 0.7037 52573TIP3 H267783 6.052 6.029 15.807 0.0864 3.0127 -0.0491 52574TIP3 OH267784 2.613 1.253 11.991 -0.0917 0.5984 -0.2291 52574TIP3 H167785 2.528 1.209 11.987 0.6077 -0.6948 -1.7224 52574TIP3 H267786 2.645 1.233 12.079 -0.3982 -0.7770 -0.3970 52575TIP3 OH267787 10.734 0.185 13.294 0.3777 0.0368 -0.2688 52575TIP3 H167788 10.825 0.194 13.321 -0.1701 0.6804 1.5025 52575TIP3 H267789 10.689 0.259 13.335 -1.0012 -0.4909 -0.7724 52576TIP3 OH267790 10.648 0.411 8.018 -0.6024 0.4191 -0.5569 52576TIP3 H167791 10.660 0.503 7.994 -1.3376 0.4444 -0.8380 52576TIP3 H267792 10.684 0.362 7.945 0.1572 0.4704 -0.2312 52577TIP3 OH267793 1.102 9.852 9.334 -0.1332 -0.3386 -0.2648 52577TIP3 H167794 1.182 9.891 9.368 0.2112 -0.7671 -0.5754 52577TIP3 H267795 1.129 9.769 9.297 -0.7466 -0.5527 -0.2502 52578TIP3 OH267796 6.950 2.572 14.494 -0.3665 -0.1012 0.2515 52578TIP3 H167797 6.982 2.498 14.547 -0.5420 0.0925 0.6349 52578TIP3 H267798 7.009 2.644 14.515 0.5730 -0.4606 -1.0818 52579TIP3 OH267799 10.438 7.822 8.900 0.7821 -0.5249 -0.1683 52579TIP3 H167800 10.414 7.746 8.953 0.6743 -0.4443 -0.1008 52579TIP3 H267801 10.478 7.883 8.963 -0.3018 0.0171 0.0242 52580TIP3 OH267802 0.480 2.535 14.580 -0.4826 -0.1403 -0.2629 52580TIP3 H167803 0.518 2.614 14.618 0.5524 -0.3333 -0.8583 52580TIP3 H267804 0.535 2.464 14.613 -2.0510 -0.7727 1.1464 52581TIP3 OH267805 9.552 7.260 10.774 -0.4620 -0.2478 0.2899 52581TIP3 H167806 9.524 7.169 10.767 2.4567 -1.1875 -1.0715 52581TIP3 H267807 9.479 7.310 10.737 -1.1861 -2.2665 -1.2543 52582TIP3 OH267808 9.325 11.406 7.728 0.6141 -0.3353 -0.1400 52582TIP3 H167809 9.364 11.443 7.649 2.9558 -0.9964 0.6204 52582TIP3 H267810 9.343 11.470 7.797 -1.1515 0.1028 -0.0430 52583TIP3 OH267811 7.031 9.318 13.001 -0.2661 -0.4258 0.5049 52583TIP3 H167812 7.053 9.225 12.995 0.3473 -0.3256 0.9889 52583TIP3 H267813 7.099 9.354 13.059 -0.5211 0.3130 0.3506 52584TIP3 OH267814 10.173 0.871 13.044 -0.5781 -0.3873 0.4181 52584TIP3 H167815 10.128 0.929 13.106 -0.3393 -0.6663 0.8573 52584TIP3 H267816 10.113 0.798 13.031 -1.1948 0.2878 -0.6929 52585TIP3 OH267817 8.169 10.580 8.073 0.6046 -0.1465 -0.1687 52585TIP3 H167818 8.124 10.590 8.157 -1.9164 0.8769 -1.5348 52585TIP3 H267819 8.140 10.496 8.039 0.6234 0.0052 -0.5730 52586TIP3 OH267820 3.101 10.730 9.290 0.3380 -0.2009 0.0367 52586TIP3 H167821 3.165 10.681 9.237 -0.2199 -1.8842 0.8550 52586TIP3 H267822 3.154 10.795 9.336 1.2477 -0.5678 -0.4480 52587TIP3 OH267823 0.272 6.043 10.717 -0.5685 -0.5396 -0.0982 52587TIP3 H167824 0.265 6.126 10.764 -1.0746 -1.5123 1.6737 52587TIP3 H267825 0.363 6.017 10.727 -0.8505 -1.1387 1.1431 52588TIP3 OH267826 2.158 1.920 14.200 -0.8460 -0.1190 0.1141 52588TIP3 H167827 2.176 1.992 14.138 -1.6294 -1.1792 -1.4096 52588TIP3 H267828 2.225 1.855 14.180 -0.8295 -0.2846 0.7165 52589TIP3 OH267829 0.376 10.197 9.269 -0.1566 0.2823 0.1454 52589TIP3 H167830 0.411 10.113 9.297 1.3556 0.2525 -1.5939 52589TIP3 H267831 0.450 10.257 9.276 0.0227 0.4898 -2.5303 52590TIP3 OH267832 2.974 10.622 12.468 -0.8768 0.1117 -0.3843 52590TIP3 H167833 3.007 10.708 12.492 0.5341 -0.9390 1.7832 52590TIP3 H267834 2.969 10.623 12.373 0.5511 2.0765 -0.4851 52591TIP3 OH267835 3.591 0.871 11.551 -0.0546 0.8752 0.0637 52591TIP3 H167836 3.542 0.857 11.633 0.1169 0.9829 0.1858 52591TIP3 H267837 3.605 0.783 11.517 2.0951 0.5804 1.4620 52592TIP3 OH267838 7.388 8.594 13.930 0.0810 -0.6353 -0.4981 52592TIP3 H167839 7.331 8.524 13.899 -1.9583 1.0559 -0.8385 52592TIP3 H267840 7.351 8.674 13.892 -0.8816 1.2720 3.8099 52593TIP3 OH267841 0.534 9.976 12.719 0.6651 -0.1076 -0.1194 52593TIP3 H167842 0.559 10.032 12.793 -0.9243 1.2275 -0.5237 52593TIP3 H267843 0.442 9.998 12.703 1.1436 0.1741 -2.9184 52594TIP3 OH267844 5.667 10.231 13.265 0.3705 0.3309 0.1735 52594TIP3 H167845 5.599 10.171 13.294 2.4697 -1.8098 0.9909 52594TIP3 H267846 5.636 10.264 13.181 -0.8623 -2.0049 -0.3575 52595TIP3 OH267847 10.340 9.815 8.308 0.5165 0.1499 -0.4282 52595TIP3 H167848 10.433 9.799 8.323 0.4856 -0.3586 -0.7553 52595TIP3 H267849 10.303 9.728 8.294 -0.2902 0.1921 1.2436 52596TIP3 OH267850 4.097 5.919 14.813 0.4126 -0.3822 -0.3422 52596TIP3 H167851 4.140 5.834 14.800 -0.3105 -0.4390 -2.8060 52596TIP3 H267852 4.114 5.967 14.732 -0.6493 1.1990 0.3231 52597TIP3 OH267853 8.929 8.445 9.262 0.0339 -0.2405 -0.0714 52597TIP3 H167854 8.963 8.403 9.341 0.3818 -0.5515 -0.3840 52597TIP3 H267855 8.886 8.374 9.214 0.7108 -0.2676 -0.6498 52598TIP3 OH267856 6.364 6.038 9.868 0.3947 0.1185 0.5565 52598TIP3 H167857 6.435 6.100 9.886 0.0682 0.7577 -0.2920 52598TIP3 H267858 6.372 6.020 9.774 -0.7330 0.4136 0.3936 52599TIP3 OH267859 2.699 2.302 9.461 -0.3895 0.6352 0.3922 52599TIP3 H167860 2.645 2.252 9.400 -1.1609 1.5486 0.3157 52599TIP3 H267861 2.742 2.368 9.407 0.5415 0.1553 0.5153 52600TIP3 OH267862 8.161 11.298 14.378 0.2355 0.0779 0.1948 52600TIP3 H167863 8.128 11.386 14.394 0.0526 -0.2626 1.8739 52600TIP3 H267864 8.130 11.276 14.290 0.7101 1.8557 -0.4741 52601TIP3 OH267865 3.601 10.377 12.969 -0.3315 0.8836 0.1068 52601TIP3 H167866 3.616 10.323 12.891 0.3417 0.2711 0.6378 52601TIP3 H267867 3.608 10.467 12.938 1.2045 0.6530 -0.3285 52602TIP3 OH267868 11.433 2.524 11.127 -0.5302 0.0279 0.9745 52602TIP3 H167869 11.489 2.466 11.074 -2.7484 0.5866 -2.2853 52602TIP3 H267870 11.463 2.612 11.105 -1.4364 0.2628 0.6385 52603TIP3 OH267871 10.628 1.739 14.965 0.2117 -0.1066 -0.4873 52603TIP3 H167872 10.630 1.653 15.005 -0.8539 0.6629 1.3424 52603TIP3 H267873 10.544 1.743 14.920 -0.1551 0.2858 0.2143 52604TIP3 OH267874 9.027 8.947 9.707 -0.1365 -0.2553 0.4500 52604TIP3 H167875 9.025 8.964 9.613 -0.3912 0.7395 0.6221 52604TIP3 H267876 9.034 8.852 9.715 0.7562 -0.2836 -0.5748 52605TIP3 OH267877 8.619 11.573 13.855 -0.6144 -0.0544 0.5411 52605TIP3 H167878 8.540 11.521 13.840 -0.8966 0.8296 -1.3180 52605TIP3 H267879 8.690 11.509 13.852 -1.0399 -0.5098 -0.6488 52606TIP3 OH267880 9.131 0.620 9.503 0.2404 -0.0094 0.4580 52606TIP3 H167881 9.075 0.548 9.533 0.5626 -0.2598 0.4606 52606TIP3 H267882 9.130 0.683 9.575 -1.1289 0.6177 -0.0841 52607TIP3 OH267883 7.116 6.020 9.204 -0.3967 -0.5399 0.0085 52607TIP3 H167884 7.146 5.929 9.204 1.6894 0.0918 -0.9274 52607TIP3 H267885 7.175 6.065 9.264 -0.0123 0.5923 -1.1659 52608TIP3 OH267886 6.758 5.001 13.717 0.0228 -0.1293 -0.6643 52608TIP3 H167887 6.732 4.909 13.716 0.9400 -0.3914 -1.3919 52608TIP3 H267888 6.759 5.027 13.625 0.7296 0.3289 -0.5345 52609TIP3 OH267889 10.939 10.490 9.225 -0.4182 0.1650 -0.2172 52609TIP3 H167890 10.950 10.553 9.154 -1.1432 0.1007 -0.3901 52609TIP3 H267891 10.845 10.476 9.231 -0.2517 -1.1971 -0.4399 52610TIP3 OH267892 3.817 8.101 13.306 -0.1820 0.3259 -0.2703 52610TIP3 H167893 3.765 8.137 13.234 0.3870 1.3647 -0.1840 52610TIP3 H267894 3.896 8.066 13.263 0.8581 2.2610 -0.0714 52611TIP3 OH267895 0.894 0.419 8.150 0.5139 0.3808 0.2540 52611TIP3 H167896 0.807 0.458 8.140 -0.2840 -1.3899 -0.0906 52611TIP3 H267897 0.935 0.430 8.065 -0.3405 -0.9095 -0.3630 52612TIP3 OH267898 9.076 9.069 7.319 0.0410 0.0149 0.1495 52612TIP3 H167899 9.025 9.136 7.364 0.4827 0.2774 0.2664 52612TIP3 H267900 9.032 8.987 7.341 -0.5228 0.2670 -0.0281 52613TIP3 OH267901 8.890 4.226 14.657 -0.1733 0.2880 0.2668 52613TIP3 H167902 8.831 4.159 14.692 -0.2491 0.2928 0.1514 52613TIP3 H267903 8.941 4.255 14.732 0.0877 -0.1341 0.2596 52614TIP3 OH267904 6.949 0.269 7.801 0.3870 -0.2823 0.2491 52614TIP3 H167905 6.874 0.260 7.860 1.0563 -0.4099 1.0900 52614TIP3 H267906 6.916 0.239 7.716 -1.3076 2.1665 -0.0662 52615TIP3 OH267907 7.829 9.090 7.738 -0.2580 0.3574 0.0811 52615TIP3 H167908 7.856 9.143 7.663 -2.0636 0.9036 -0.2183 52615TIP3 H267909 7.836 9.000 7.708 1.8930 0.4038 0.2716 52616TIP3 OH267910 10.872 3.942 11.614 -0.2218 0.0203 -0.1037 52616TIP3 H167911 10.855 4.001 11.687 -0.2414 -0.5993 0.3950 52616TIP3 H267912 10.828 3.861 11.637 0.4746 -0.4571 -0.4068 52617TIP3 OH267913 10.318 1.206 12.261 0.0948 -0.3519 0.7818 52617TIP3 H167914 10.245 1.201 12.323 0.0500 -0.7272 0.7032 52617TIP3 H267915 10.314 1.295 12.228 0.3084 -0.0565 1.5383 52618TIP3 OH267916 8.106 9.248 13.669 0.1975 0.1200 0.0673 52618TIP3 H167917 8.045 9.263 13.597 -1.4477 -2.0941 0.8809 52618TIP3 H267918 8.155 9.169 13.643 0.1818 -0.2050 0.9879 52619TIP3 OH267919 3.927 3.620 13.596 -0.0589 -0.1460 0.0482 52619TIP3 H167920 3.845 3.571 13.601 0.0589 -0.6520 -2.0955 52619TIP3 H267921 3.904 3.701 13.551 0.2074 0.7409 1.4654 52620TIP3 OH267922 6.738 0.915 14.245 -0.0014 -0.6620 0.2047 52620TIP3 H167923 6.699 0.961 14.172 -1.0996 2.6930 2.6602 52620TIP3 H267924 6.832 0.928 14.234 -0.2470 2.6267 0.8518 52621TIP3 OH267925 0.302 6.632 10.527 -0.1573 0.0054 0.5776 52621TIP3 H167926 0.242 6.697 10.563 2.2277 2.1235 1.0424 52621TIP3 H267927 0.386 6.650 10.571 1.4955 -1.0195 -1.9021 52622TIP3 OH267928 8.726 3.719 12.843 0.2580 0.5026 0.0843 52622TIP3 H167929 8.751 3.643 12.789 -1.1379 -1.1459 1.6002 52622TIP3 H267930 8.804 3.773 12.846 1.0379 -0.4146 -1.8114 52623TIP3 OH267931 1.815 8.750 13.172 0.7307 -0.4315 -0.2779 52623TIP3 H167932 1.731 8.775 13.209 1.1242 -0.3378 0.5735 52623TIP3 H267933 1.870 8.731 13.248 1.4412 -0.6100 -0.8261 52624TIP3 OH267934 3.644 1.472 10.905 0.2253 0.2563 -0.2135 52624TIP3 H167935 3.709 1.411 10.940 -0.4810 0.3632 1.3578 52624TIP3 H267936 3.665 1.555 10.946 -1.0077 0.2452 0.4734 52625TIP3 OH267937 3.020 11.318 12.224 -0.6820 -0.5555 -0.4195 52625TIP3 H167938 3.077 11.307 12.300 0.7256 0.1097 -1.3443 52625TIP3 H267939 2.991 11.409 12.230 -2.2110 -1.0512 0.3833 52626TIP3 OH267940 1.643 6.779 13.864 0.3458 -0.2800 -0.2339 52626TIP3 H167941 1.625 6.708 13.925 -1.5693 1.2873 1.1499 52626TIP3 H267942 1.563 6.786 13.811 -0.0330 1.5555 0.4837 52627TIP3 OH267943 10.772 2.267 9.916 0.0682 -0.8939 0.3237 52627TIP3 H167944 10.867 2.271 9.905 0.2195 1.5863 1.7438 52627TIP3 H267945 10.752 2.339 9.977 -2.5764 -2.1738 1.1217 52628TIP3 OH267946 7.585 4.202 13.406 0.0219 0.0969 -0.5912 52628TIP3 H167947 7.619 4.271 13.349 0.5504 0.3302 -0.0049 52628TIP3 H267948 7.621 4.121 13.370 1.0960 0.3256 -0.0698 52629TIP3 OH267949 0.631 9.599 13.633 0.4973 -0.0541 0.0294 52629TIP3 H167950 0.571 9.666 13.666 -0.3816 -0.4587 -0.7152 52629TIP3 H267951 0.630 9.530 13.699 -2.0336 -1.3220 -1.2254 52630TIP3 OH267952 1.172 4.496 13.054 -0.3562 0.5195 0.5237 52630TIP3 H167953 1.174 4.406 13.086 -1.4154 0.6711 1.0930 52630TIP3 H267954 1.230 4.497 12.979 0.1308 -0.4970 0.8708 52631TIP3 OH267955 8.907 5.959 10.916 0.2596 0.0006 -0.2956 52631TIP3 H167956 8.982 5.939 10.973 0.4228 0.4344 -0.3562 52631TIP3 H267957 8.931 6.042 10.874 0.7747 -0.9925 -2.0576 52632TIP3 OH267958 5.327 10.281 9.122 -0.6074 0.2987 -0.3363 52632TIP3 H167959 5.307 10.200 9.169 -0.0788 -0.0673 -0.7371 52632TIP3 H267960 5.242 10.324 9.112 -0.9024 -0.2388 -0.1897 52633TIP3 OH267961 2.850 1.755 12.447 0.2759 -0.2870 -0.2781 52633TIP3 H167962 2.886 1.811 12.379 -0.2236 -1.4242 -1.5293 52633TIP3 H267963 2.920 1.693 12.467 0.0898 -0.5666 -0.4781 52634TIP3 OH267964 10.283 6.957 11.842 -0.3604 -0.1289 -0.3492 52634TIP3 H167965 10.228 6.900 11.895 0.0611 -1.5961 -1.4256 52634TIP3 H267966 10.372 6.926 11.858 -0.2062 -0.4379 -1.7074 52635TIP3 OH267967 5.104 2.804 7.712 0.0921 -0.1457 0.3144 52635TIP3 H167968 5.064 2.717 7.706 -1.2086 0.4673 -0.4505 52635TIP3 H267969 5.161 2.809 7.636 3.3987 -1.7957 2.4745 52636TIP3 OH267970 0.560 4.271 7.649 -0.1287 0.5130 0.2436 52636TIP3 H167971 0.571 4.231 7.562 1.7897 2.1319 -0.3383 52636TIP3 H267972 0.568 4.365 7.633 0.8913 0.8237 2.2459 52637TIP3 OH267973 10.271 9.369 10.878 -0.2276 0.3227 0.4006 52637TIP3 H167974 10.240 9.391 10.790 -0.3791 -1.0444 0.0993 52637TIP3 H267975 10.281 9.454 10.921 -2.9418 0.9312 0.0205 52638TIP3 OH267976 1.633 2.938 12.888 0.1019 0.1954 -0.4795 52638TIP3 H167977 1.682 3.019 12.907 1.6994 -0.4310 -1.6657 52638TIP3 H267978 1.567 2.964 12.824 0.2597 0.6744 -0.4522 52639TIP3 OH267979 10.348 10.072 13.088 0.2815 0.0522 0.0979 52639TIP3 H167980 10.425 10.017 13.076 0.1775 0.0907 -0.8639 52639TIP3 H267981 10.367 10.151 13.037 -0.9881 -0.5634 -1.4051 52640TIP3 OH267982 8.930 7.888 8.105 -0.2794 -0.1964 -0.3241 52640TIP3 H167983 9.026 7.895 8.102 -0.2789 0.1152 0.3327 52640TIP3 H267984 8.908 7.905 8.196 -1.0652 0.8739 -0.7091 52641TIP3 OH267985 4.115 1.207 11.271 -0.2591 0.0352 0.1280 52641TIP3 H167986 4.021 1.215 11.292 -0.0598 2.3474 0.4602 52641TIP3 H267987 4.133 1.113 11.276 -2.5694 -0.4739 -0.0015 52642TIP3 OH267988 5.694 3.948 12.558 0.1965 0.0481 0.7910 52642TIP3 H167989 5.691 4.036 12.521 -1.0814 -0.4079 -0.2720 52642TIP3 H267990 5.602 3.922 12.565 0.5218 -2.2333 -1.5731 52643TIP3 OH267991 6.225 3.397 11.564 -0.7532 -0.1192 0.4436 52643TIP3 H167992 6.276 3.467 11.523 1.2486 -1.4271 0.5996 52643TIP3 H267993 6.240 3.407 11.657 2.7886 -2.9617 0.3575 52644TIP3 OH267994 1.284 4.068 10.888 -0.2577 -0.7651 0.7064 52644TIP3 H167995 1.241 4.026 10.962 -0.5471 -2.0388 -0.1588 52644TIP3 H267996 1.237 4.035 10.811 0.1469 0.3944 -0.0602 52645TIP3 OH267997 1.819 9.160 9.250 -0.0664 -0.2490 0.0649 52645TIP3 H167998 1.759 9.097 9.211 -0.5058 0.4998 -0.4825 52645TIP3 H267999 1.905 9.134 9.217 0.0576 -1.8100 1.4724 52646TIP3 OH268000 10.748 6.789 9.854 -0.5188 -0.3552 0.2154 52646TIP3 H168001 10.760 6.867 9.908 1.2634 -1.0819 0.9725 52646TIP3 H268002 10.826 6.786 9.799 -0.2684 -1.8670 0.5933 52647TIP3 OH268003 8.854 4.652 12.656 -0.9049 -0.1587 -0.4219 52647TIP3 H168004 8.835 4.619 12.568 -1.1381 1.9963 -1.2486 52647TIP3 H268005 8.786 4.717 12.673 0.6816 1.4520 0.1604 52648TIP3 OH268006 0.057 10.266 11.860 -0.4127 -0.2810 0.3745 52648TIP3 H168007 0.144 10.271 11.900 -1.1194 -0.9200 2.0658 52648TIP3 H268008 0.053 10.178 11.822 -0.1319 -0.0657 -0.1537 52649TIP3 OH268009 8.200 5.378 11.581 -0.0649 0.5028 -0.4637 52649TIP3 H168010 8.130 5.365 11.645 0.2989 0.2645 -0.0997 52649TIP3 H268011 8.163 5.351 11.498 -0.6114 0.9997 -0.3911 52650TIP3 OH268012 10.629 9.539 11.050 0.7976 0.3541 0.2186 52650TIP3 H168013 10.725 9.547 11.055 0.7164 1.4592 0.3370 52650TIP3 H268014 10.603 9.507 11.136 1.0176 0.6543 0.3994 52651TIP3 OH268015 3.604 3.081 12.148 0.0208 -0.0567 -0.5906 52651TIP3 H168016 3.590 3.077 12.242 -1.9773 0.7713 -0.8002 52651TIP3 H268017 3.697 3.061 12.136 -0.0450 -1.8356 1.3971 52652TIP3 OH268018 7.363 6.094 8.475 0.1389 0.0843 -0.3428 52652TIP3 H168019 7.310 6.162 8.517 0.3649 0.2154 -0.2661 52652TIP3 H268020 7.453 6.115 8.501 0.3917 0.6885 -1.5973 52653TIP3 OH268021 1.448 8.947 12.600 0.0762 -0.0308 0.9171 52653TIP3 H168022 1.530 8.997 12.602 0.5627 -0.7515 -0.1325 52653TIP3 H268023 1.475 8.857 12.613 -0.5353 -0.3033 0.3367 52654TIP3 OH268024 10.277 5.836 12.438 0.4232 -0.1510 -0.1518 52654TIP3 H168025 10.269 5.816 12.345 1.3240 2.5685 -0.8803 52654TIP3 H268026 10.371 5.835 12.455 0.2457 -1.8100 1.0956 52655TIP3 OH268027 7.585 8.046 8.066 0.0859 -0.1068 0.1019 52655TIP3 H168028 7.669 8.085 8.043 1.3588 -2.4750 0.4573 52655TIP3 H268029 7.567 7.984 7.995 0.1776 -1.8019 1.4940 52656TIP3 OH268030 0.908 9.628 10.551 0.0145 0.6170 -0.1237 52656TIP3 H168031 0.978 9.585 10.600 -0.5236 -0.1393 0.0023 52656TIP3 H268032 0.839 9.563 10.547 -0.5270 1.2120 -0.6017 52657TIP3 OH268033 11.125 10.908 14.099 0.5238 0.3093 -0.6409 52657TIP3 H168034 11.152 10.859 14.021 -0.2477 -0.9910 -0.1257 52657TIP3 H268035 11.101 10.994 14.066 -0.3342 -0.3936 -1.9301 52658TIP3 OH268036 4.964 6.880 10.569 -0.0115 -0.3659 -0.1765 52658TIP3 H168037 4.902 6.832 10.625 -1.1018 0.6108 -0.4988 52658TIP3 H268038 4.908 6.939 10.518 1.0372 -0.6988 -1.7492 52659TIP3 OH268039 10.462 1.008 7.126 0.4252 -0.0100 -0.1023 52659TIP3 H168040 10.409 1.085 7.109 -2.3172 -1.8025 -0.3085 52659TIP3 H268041 10.532 1.039 7.184 0.7995 3.0265 -1.9602 52660TIP3 OH268042 5.271 0.238 11.825 0.1523 0.4712 -0.2533 52660TIP3 H168043 5.347 0.295 11.810 0.7277 0.0662 0.9969 52660TIP3 H268044 5.302 0.151 11.801 -0.4569 0.5253 -1.3225 52661TIP3 OH268045 6.254 9.921 12.015 -0.1200 0.2723 -0.3963 52661TIP3 H168046 6.272 9.977 11.940 -1.5148 -0.1302 -1.0621 52661TIP3 H268047 6.160 9.931 12.031 -0.3431 -1.5536 -0.2845 52662TIP3 OH268048 6.982 9.962 10.544 -0.3443 0.4855 -0.6139 52662TIP3 H168049 7.029 10.030 10.591 1.2936 -1.9062 1.5025 52662TIP3 H268050 7.003 9.976 10.452 0.8049 2.1811 -0.1265 52663TIP3 OH268051 0.103 10.322 8.453 -0.4894 -0.3172 0.2231 52663TIP3 H168052 0.142 10.262 8.517 0.6480 0.6360 0.4594 52663TIP3 H268053 0.010 10.323 8.474 -0.0637 0.4627 2.3048 52664TIP3 OH268054 0.504 2.079 8.410 0.6660 0.5424 -0.0525 52664TIP3 H168055 0.497 2.164 8.366 0.3904 -0.3468 -1.8328 52664TIP3 H268056 0.581 2.039 8.370 0.0787 -0.5268 -0.1343 52665TIP3 OH268057 9.710 10.152 7.052 0.2376 -0.0065 0.0411 52665TIP3 H168058 9.740 10.134 6.963 -0.2497 -0.1963 -0.0874 52665TIP3 H268059 9.790 10.151 7.105 0.7866 1.9571 -0.6710 52666TIP3 OH268060 9.864 7.548 12.481 -0.1401 0.6430 0.1102 52666TIP3 H168061 9.788 7.539 12.539 -0.3177 3.6808 0.5237 52666TIP3 H268062 9.938 7.513 12.533 -0.9956 -1.0975 0.2227 52667TIP3 OH268063 4.255 3.724 9.759 0.3933 0.3250 0.4699 52667TIP3 H168064 4.191 3.713 9.688 -0.2468 2.7578 0.5901 52667TIP3 H268065 4.223 3.668 9.829 -1.7518 1.5988 0.5785 52668TIP3 OH268066 1.197 2.352 7.966 -0.2676 0.0324 0.1499 52668TIP3 H168067 1.158 2.331 8.051 -2.0624 -1.6256 -0.9956 52668TIP3 H268068 1.247 2.274 7.943 0.5199 0.6232 -0.1831 52669TIP3 OH268069 3.002 1.548 13.674 -0.0456 -0.5006 0.6165 52669TIP3 H168070 3.041 1.619 13.622 -2.0283 1.0418 1.1293 52669TIP3 H268071 2.972 1.590 13.754 -0.2651 -2.1732 1.4578 52670TIP3 OH268072 9.726 4.203 14.255 0.3589 -0.1600 0.4304 52670TIP3 H168073 9.646 4.217 14.306 0.9100 0.0865 1.2550 52670TIP3 H268074 9.708 4.125 14.202 -0.9282 0.7271 -0.4749 52671TIP3 OH268075 9.630 1.546 9.618 -0.2384 0.1416 0.0854 52671TIP3 H168076 9.672 1.482 9.559 -0.3013 1.2033 -1.1476 52671TIP3 H268077 9.634 1.629 9.570 1.4179 1.4836 2.3492 52672TIP3 OH268078 4.429 5.364 12.832 0.0586 -0.2301 0.5773 52672TIP3 H168079 4.479 5.434 12.873 1.2851 -0.1457 -1.0074 52672TIP3 H268080 4.425 5.387 12.739 -0.4141 -1.7248 0.1932 52673TIP3 OH268081 5.526 4.348 7.653 0.4006 -0.4158 -0.1481 52673TIP3 H168082 5.560 4.371 7.740 1.3251 -1.6373 -0.1592 52673TIP3 H268083 5.435 4.379 7.654 0.1098 -1.1887 1.6037 52674TIP3 OH268084 7.672 9.887 8.640 0.0484 0.1642 0.8418 52674TIP3 H168085 7.756 9.891 8.687 0.7183 -1.4211 -0.1418 52674TIP3 H268086 7.684 9.947 8.566 0.2438 0.1218 0.8369 52675TIP3 OH268087 11.515 8.073 14.954 -0.1915 -0.1136 -0.5631 52675TIP3 H168088 11.457 7.997 14.955 -1.4246 0.7949 -0.5528 52675TIP3 H268089 11.581 8.054 15.021 -1.0992 -0.7138 0.1849 52676TIP3 OH268090 7.179 0.118 13.384 0.7030 -0.1109 0.1562 52676TIP3 H168091 7.225 0.191 13.344 -2.1947 1.0205 -1.4026 52676TIP3 H268092 7.184 0.048 13.320 0.9744 -0.2778 0.3593 52677TIP3 OH268093 10.432 0.060 14.696 0.0048 0.2599 -0.4641 52677TIP3 H168094 10.405 0.152 14.707 1.2559 0.6895 -0.7882 52677TIP3 H268095 10.401 0.036 14.609 1.2377 0.9889 -1.1421 52678TIP3 OH268096 9.563 5.412 11.377 -0.4691 0.1827 0.0209 52678TIP3 H168097 9.574 5.322 11.410 1.0309 0.8263 1.4511 52678TIP3 H268098 9.574 5.404 11.282 -0.2219 -1.1344 0.1323 52679TIP3 OH268099 0.501 11.350 9.767 0.5005 0.0861 -0.0471 52679TIP3 H168100 0.538 11.416 9.709 -0.7580 0.0852 -0.9035 52679TIP3 H268101 0.465 11.399 9.840 2.5216 0.0532 1.0246 52680TIP3 OH268102 1.853 7.753 15.038 -0.3793 -0.1268 0.0031 52680TIP3 H168103 1.823 7.841 15.017 1.5678 0.5943 0.0332 52680TIP3 H268104 1.944 7.751 15.009 -0.0026 -1.7217 1.1510 52681TIP3 OH268105 8.686 4.916 9.531 0.0134 -0.3756 -0.3483 52681TIP3 H168106 8.648 4.914 9.443 -1.1552 2.4591 -0.0076 52681TIP3 H268107 8.625 4.865 9.585 -1.3574 1.0023 -0.5321 52682TIP3 OH268108 3.890 3.900 12.631 0.3084 -0.0862 0.3742 52682TIP3 H168109 3.818 3.837 12.642 0.8117 -0.7811 -0.1646 52682TIP3 H268110 3.965 3.846 12.606 0.6425 0.7828 -0.5613 52683TIP3 OH268111 11.229 5.770 14.303 -0.1482 0.1748 -0.3456 52683TIP3 H168112 11.322 5.793 14.296 -0.5461 1.7178 -0.7546 52683TIP3 H268113 11.210 5.779 14.396 0.8747 -3.4527 0.3906 52684TIP3 OH268114 10.866 1.081 7.668 -0.0780 0.3619 -0.4228 52684TIP3 H168115 10.929 1.147 7.697 -0.0068 0.2445 -0.3153 52684TIP3 H268116 10.885 1.069 7.575 0.2579 0.0994 -0.3207 52685TIP3 OH268117 6.978 10.735 12.503 -0.0882 -0.0155 -0.5244 52685TIP3 H168118 6.972 10.672 12.575 1.4159 1.7670 1.3049 52685TIP3 H268119 6.888 10.761 12.487 -0.4001 0.4904 1.6867 52686TIP3 OH268120 10.200 10.590 9.605 -0.1365 0.1579 -0.2239 52686TIP3 H168121 10.111 10.569 9.633 -0.4409 0.3371 -1.0046 52686TIP3 H268122 10.230 10.657 9.666 -0.0307 -0.8336 0.8481 52687TIP3 OH268123 10.292 0.166 11.377 -0.2563 -0.3462 0.4275 52687TIP3 H168124 10.365 0.111 11.405 -0.4303 0.1981 2.0814 52687TIP3 H268125 10.224 0.104 11.351 1.0369 -0.8581 -1.9469 52688TIP3 OH268126 2.068 6.169 7.844 0.1369 -0.1466 0.0199 52688TIP3 H168127 2.129 6.195 7.774 -1.2187 1.5488 -0.5732 52688TIP3 H268128 2.057 6.247 7.897 -1.2497 -0.5252 0.3278 52689TIP3 OH268129 8.783 2.562 11.696 0.1508 -0.4544 -0.4765 52689TIP3 H168130 8.786 2.621 11.772 1.0707 -0.5460 -0.4361 52689TIP3 H268131 8.690 2.550 11.680 -0.0822 1.6017 -0.9460 52690TIP3 OH268132 7.018 7.569 12.590 -0.8172 0.6928 0.2280 52690TIP3 H168133 7.063 7.615 12.660 1.6730 -1.6543 0.3461 52690TIP3 H268134 6.983 7.490 12.631 0.1057 -0.3973 -0.9995 52691TIP3 OH268135 9.915 8.912 9.488 -0.7507 -0.3121 -0.2232 52691TIP3 H168136 9.869 8.953 9.414 1.8760 0.6822 -1.4149 52691TIP3 H268137 9.929 8.983 9.550 -0.4030 -0.5009 -0.0870 52692TIP3 OH268138 10.774 5.939 14.515 -0.0368 1.0417 0.2066 52692TIP3 H168139 10.844 5.887 14.553 0.8284 2.8628 1.2571 52692TIP3 H268140 10.756 5.898 14.430 -0.4000 -1.7460 1.5386 52693TIP3 OH268141 2.485 3.609 13.633 0.0980 0.4256 -0.1133 52693TIP3 H168142 2.428 3.600 13.557 -1.3426 1.1814 0.8396 52693TIP3 H268143 2.505 3.702 13.638 0.3055 0.3604 0.3478 52694TIP3 OH268144 3.095 8.439 12.394 -0.1297 -0.3861 -0.0792 52694TIP3 H168145 3.013 8.425 12.346 -0.2161 2.1680 -0.7917 52694TIP3 H268146 3.129 8.521 12.360 0.3392 1.0867 3.5541 52695TIP3 OH268147 8.388 0.474 13.867 -0.2231 0.1797 -0.1257 52695TIP3 H168148 8.435 0.542 13.817 -0.6548 -0.5844 -1.6396 52695TIP3 H268149 8.456 0.411 13.892 -0.1059 0.2046 -0.3761 52696TIP3 OH268150 2.511 0.996 13.174 -0.4828 -0.2695 0.2409 52696TIP3 H168151 2.556 1.073 13.140 -1.7633 0.4092 0.0120 52696TIP3 H268152 2.439 0.981 13.112 -0.6805 -1.2156 0.6821 52697TIP3 OH268153 3.482 6.258 8.171 -0.3260 0.5084 0.0844 52697TIP3 H168154 3.409 6.315 8.195 0.4971 1.3711 0.6260 52697TIP3 H268155 3.532 6.248 8.252 0.0252 -0.2803 -0.2182 52698TIP3 OH268156 0.342 9.483 10.989 -0.2889 -0.0035 0.2544 52698TIP3 H168157 0.247 9.470 10.996 -0.4115 -0.1329 -1.3083 52698TIP3 H268158 0.360 9.475 10.895 1.0949 1.2630 0.3844 52699TIP3 OH268159 11.051 11.366 12.729 0.5121 -0.1298 -0.0924 52699TIP3 H168160 11.034 11.421 12.652 1.8465 -1.2487 -1.2430 52699TIP3 H268161 11.126 11.407 12.772 -0.0145 0.2979 0.4247 52700TIP3 OH268162 5.267 7.967 10.194 0.1649 0.6876 0.0401 52700TIP3 H168163 5.266 7.920 10.110 1.4109 0.3609 0.1845 52700TIP3 H268164 5.240 7.901 10.258 0.8308 0.4531 0.0950 52701TIP3 OH268165 8.812 1.731 10.906 -0.1898 0.5227 -0.0099 52701TIP3 H168166 8.851 1.664 10.849 -0.0035 -0.2191 0.9629 52701TIP3 H268167 8.724 1.743 10.871 0.0512 0.3573 -0.6910 52702TIP3 OH268168 7.111 1.601 12.128 -0.1338 -0.2077 -0.2503 52702TIP3 H168169 7.135 1.645 12.046 1.0511 0.0647 0.2127 52702TIP3 H268170 7.016 1.609 12.133 -0.0511 1.5482 -0.6333 52703TIP3 OH268171 9.937 3.169 8.214 0.0521 0.5820 -0.1440 52703TIP3 H168172 9.892 3.089 8.191 -2.5083 1.4661 1.3654 52703TIP3 H268173 9.941 3.220 8.133 3.0670 -1.5060 -1.5035 52704TIP3 OH268174 0.112 10.623 12.618 0.0904 -0.0245 -0.0417 52704TIP3 H168175 0.052 10.697 12.622 0.6611 0.4490 0.0263 52704TIP3 H268176 0.127 10.609 12.524 2.0865 1.7303 -0.0586 52705TIP3 OH268177 7.226 3.757 11.921 -0.0355 0.0992 0.3297 52705TIP3 H168178 7.159 3.820 11.949 -0.4123 0.8568 -2.0033 52705TIP3 H268179 7.275 3.737 12.000 -1.5137 1.3928 1.6431 52706TIP3 OH268180 1.653 10.567 9.414 -0.0753 0.0340 -0.4677 52706TIP3 H168181 1.652 10.652 9.458 0.0702 0.1289 -0.6502 52706TIP3 H268182 1.561 10.541 9.412 -0.2804 0.7617 -1.5217 52707TIP3 OH268183 7.742 2.484 11.792 0.0507 -0.1726 0.1855 52707TIP3 H168184 7.755 2.449 11.704 0.6105 0.1647 0.1303 52707TIP3 H268185 7.721 2.407 11.845 0.2871 -0.4545 -0.1234 52708TIP3 OH268186 11.518 1.894 10.257 0.1468 0.6768 -0.1883 52708TIP3 H168187 11.454 1.950 10.212 -0.5122 1.2727 1.4137 52708TIP3 H268188 11.528 1.935 10.343 0.5411 -1.0311 0.6029 52709TIP3 OH268189 10.230 6.498 10.071 -0.4237 -0.5931 0.0075 52709TIP3 H168190 10.149 6.450 10.058 -1.3208 0.5955 0.9938 52709TIP3 H268191 10.209 6.588 10.048 0.9908 -0.4814 -0.9935 52710TIP3 OH268192 3.203 5.164 12.774 -0.8363 0.3497 -0.0821 52710TIP3 H168193 3.294 5.188 12.791 -1.0684 0.9446 0.3191 52710TIP3 H268194 3.208 5.071 12.751 0.1072 0.8156 -2.0032 52711TIP3 OH268195 4.431 4.854 8.641 0.2299 0.2466 -0.0519 52711TIP3 H168196 4.470 4.891 8.562 1.8047 1.7650 1.3408 52711TIP3 H268197 4.501 4.799 8.679 0.0282 0.6861 1.0029 52712TIP3 OH268198 8.325 7.507 8.456 -0.0636 -0.2577 -0.0038 52712TIP3 H168199 8.411 7.473 8.483 0.4853 1.2574 0.2551 52712TIP3 H268200 8.311 7.469 8.369 0.7325 -0.7586 0.0737 52713TIP3 OH268201 10.225 5.351 13.602 0.2989 -0.0264 -0.0305 52713TIP3 H168202 10.240 5.360 13.695 0.9674 0.1624 -0.1546 52713TIP3 H268203 10.129 5.351 13.593 0.2374 1.0945 0.5307 52714TIP3 OH268204 4.365 1.073 14.900 0.0445 0.2215 0.8589 52714TIP3 H168205 4.372 0.984 14.864 -1.5596 -0.4354 2.0333 52714TIP3 H268206 4.450 1.089 14.940 0.3594 -0.8052 0.6338 52715TIP3 OH268207 4.027 0.457 9.801 0.0025 -0.0543 -0.1838 52715TIP3 H168208 3.986 0.464 9.715 0.8184 0.1109 -0.5684 52715TIP3 H268209 3.956 0.475 9.863 -0.3783 0.8128 -0.8478 52716TIP3 OH268210 2.605 9.081 11.196 -0.5576 0.6511 -0.2096 52716TIP3 H168211 2.589 9.133 11.275 1.3237 1.2545 -0.1640 52716TIP3 H268212 2.694 9.106 11.169 0.7843 -3.0066 0.2059 52717TIP3 OH268213 4.739 7.587 11.153 -0.0752 0.0037 -0.1965 52717TIP3 H168214 4.699 7.625 11.074 -0.3208 0.6683 0.2427 52717TIP3 H268215 4.814 7.643 11.171 1.4987 -1.5964 -1.3843 52718TIP3 OH268216 4.583 0.617 8.558 0.9577 -0.4669 0.1074 52718TIP3 H168217 4.635 0.654 8.629 1.7108 -0.7336 -0.2917 52718TIP3 H268218 4.622 0.531 8.541 0.2170 -0.7863 -0.0238 52719TIP3 OH268219 7.949 8.687 9.244 -0.2004 -0.2664 -0.2435 52719TIP3 H168220 7.880 8.732 9.292 -1.0254 -0.4496 -1.2088 52719TIP3 H268221 7.923 8.695 9.152 0.2384 -1.6871 -0.5198 52720TIP3 OH268222 8.435 3.581 12.588 0.4425 -0.0739 -0.1902 52720TIP3 H168223 8.343 3.563 12.608 0.8853 -0.3615 1.9224 52720TIP3 H268224 8.480 3.501 12.612 1.4407 0.7151 0.6509 52721TIP3 OH268225 5.872 7.291 11.730 0.0446 0.0386 0.2560 52721TIP3 H168226 5.963 7.285 11.701 -0.5736 0.2466 -1.9043 52721TIP3 H268227 5.827 7.223 11.680 -1.2670 1.0093 0.0678 52722TIP3 OH268228 1.391 11.230 13.255 0.8697 0.7218 0.0345 52722TIP3 H168229 1.437 11.201 13.176 -0.7974 0.4621 -0.8776 52722TIP3 H268230 1.326 11.293 13.223 3.3412 4.5276 1.7386 52723TIP3 OH268231 8.579 8.038 13.020 -0.1990 0.1637 0.4800 52723TIP3 H168232 8.617 7.990 12.946 0.3902 1.3101 0.0093 52723TIP3 H268233 8.558 7.970 13.084 0.6938 -0.7202 -0.1193 52724TIP3 OH268234 10.194 3.267 15.068 0.1575 0.0601 0.2356 52724TIP3 H168235 10.098 3.263 15.066 0.1927 -0.9208 0.2583 52724TIP3 H268236 10.213 3.357 15.094 -0.7483 0.6692 -1.0817 52725TIP3 OH268237 2.892 8.980 14.363 0.5254 -0.0848 -0.1578 52725TIP3 H168238 2.873 8.886 14.363 2.7497 -0.6316 -2.2882 52725TIP3 H268239 2.963 8.990 14.426 0.6447 0.1074 -0.3252 52726TIP3 OH268240 3.090 9.183 10.917 -0.4330 0.5164 -0.4006 52726TIP3 H168241 3.146 9.140 10.852 1.1341 0.5270 0.8847 52726TIP3 H268242 3.144 9.254 10.951 -1.5398 1.0360 0.3266 52727TIP3 OH268243 1.947 5.334 11.901 -0.1781 0.5358 0.4195 52727TIP3 H168244 1.902 5.332 11.986 0.1767 -0.1400 0.5949 52727TIP3 H268245 1.928 5.249 11.862 -1.5744 1.3802 -0.8374 52728TIP3 OH268246 2.866 9.443 14.224 0.3979 0.5060 0.0735 52728TIP3 H168247 2.892 9.534 14.211 1.9256 0.0257 -0.4841 52728TIP3 H268248 2.770 9.445 14.223 0.3695 1.8146 -2.3332 52729TIP3 OH268249 0.987 5.934 13.924 -0.1932 -0.3936 0.4914 52729TIP3 H168250 0.973 5.844 13.895 0.2478 -0.7483 1.3479 52729TIP3 H268251 1.079 5.951 13.905 -0.5975 0.3904 -0.9784 52730TIP3 OH268252 9.570 10.025 7.610 -0.8142 0.1436 0.4526 52730TIP3 H168253 9.582 9.954 7.547 2.4871 0.6470 0.3402 52730TIP3 H268254 9.552 9.981 7.693 -1.4483 -0.6724 -0.0962 52731TIP3 OH268255 1.331 2.565 8.162 -0.2000 0.5021 0.2513 52731TIP3 H168256 1.393 2.622 8.209 -0.6692 1.2708 -0.0312 52731TIP3 H268257 1.271 2.535 8.230 -0.8486 1.5731 0.1805 52732TIP3 OH268258 2.774 10.586 10.285 -0.0604 -0.5229 -0.1010 52732TIP3 H168259 2.723 10.663 10.309 1.7522 0.7007 0.0057 52732TIP3 H268260 2.829 10.569 10.361 1.4806 -0.2335 -1.0956 52733TIP3 OH268261 10.059 7.324 13.885 -0.0489 0.4042 -0.0747 52733TIP3 H168262 10.070 7.406 13.838 -0.0404 0.3661 -0.1382 52733TIP3 H268263 9.973 7.333 13.928 0.3158 0.7827 0.5883 52734TIP3 OH268264 8.207 6.392 11.490 -0.2022 0.4096 -0.0297 52734TIP3 H168265 8.160 6.326 11.541 0.0847 0.2532 0.0372 52734TIP3 H268266 8.298 6.363 11.492 0.3633 2.0844 2.0234 52735TIP3 OH268267 9.037 2.721 8.064 -0.0223 0.1973 0.2627 52735TIP3 H168268 9.122 2.740 8.105 -0.2893 3.2259 -0.3541 52735TIP3 H268269 9.059 2.665 7.989 1.6521 1.8022 -0.5411 52736TIP3 OH268270 3.407 10.345 10.331 -0.1348 1.0087 0.0310 52736TIP3 H168271 3.470 10.286 10.371 0.1931 2.5854 2.0414 52736TIP3 H268272 3.325 10.328 10.377 -0.2764 1.4172 -0.0629 52737TIP3 OH268273 7.755 10.477 14.142 -0.0328 -0.4104 0.1756 52737TIP3 H168274 7.837 10.430 14.154 0.4447 0.4287 0.2577 52737TIP3 H268275 7.713 10.432 14.069 0.6074 -0.7107 -0.0183 52738TIP3 OH268276 2.333 11.124 13.032 0.0222 0.8160 -0.3283 52738TIP3 H168277 2.410 11.152 13.081 -0.3621 2.9375 -0.8187 52738TIP3 H268278 2.272 11.091 13.099 1.3500 -1.0313 0.0431 52739TIP3 OH268279 1.555 0.799 10.128 -0.1111 -0.4810 0.2363 52739TIP3 H168280 1.492 0.772 10.195 0.0508 1.2669 1.1454 52739TIP3 H268281 1.641 0.784 10.168 0.0446 -1.3606 -0.3927 52740TIP3 OH268282 8.768 4.898 7.570 0.2123 0.0215 -0.2833 52740TIP3 H168283 8.722 4.981 7.553 0.8955 -0.1268 -3.3828 52740TIP3 H268284 8.853 4.909 7.529 0.9972 -1.6336 0.8062 52741TIP3 OH268285 10.529 4.362 9.892 -0.8169 0.1408 -0.2832 52741TIP3 H168286 10.535 4.269 9.869 -0.0640 -0.0643 0.6643 52741TIP3 H268287 10.595 4.374 9.960 -1.1004 1.3154 -0.1916 52742TIP3 OH268288 5.439 3.408 13.996 1.3180 -0.2596 -0.4662 52742TIP3 H168289 5.432 3.438 14.087 3.0816 -1.3088 0.0718 52742TIP3 H268290 5.462 3.486 13.947 -0.1861 0.4309 -0.1338 52743TIP3 OH268291 5.962 5.876 14.488 0.3241 0.4256 -0.1875 52743TIP3 H168292 5.977 5.879 14.394 0.0112 1.3815 -0.2185 52743TIP3 H268293 5.997 5.959 14.521 1.9660 -0.6127 0.7952 52744TIP3 OH268294 3.300 6.498 12.131 -0.7077 0.3661 -0.4228 52744TIP3 H168295 3.241 6.462 12.196 -0.4664 0.0091 -0.3987 52744TIP3 H268296 3.287 6.443 12.053 0.0736 -0.1453 -0.2081 52745TIP3 OH268297 9.386 5.600 13.911 -0.0926 0.2133 -0.8937 52745TIP3 H168298 9.392 5.695 13.914 0.4552 0.1607 -0.0454 52745TIP3 H268299 9.477 5.570 13.911 -0.2632 -0.3383 0.2000 52746TIP3 OH268300 7.339 9.140 10.519 -0.0062 0.2782 0.1171 52746TIP3 H168301 7.371 9.065 10.570 0.0624 -0.8078 -1.4382 52746TIP3 H268302 7.263 9.107 10.472 -0.8240 1.6096 0.4475 52747TIP3 OH268303 4.282 5.739 12.793 0.1549 -0.0089 0.4675 52747TIP3 H168304 4.273 5.831 12.821 -0.1918 0.9804 -2.5147 52747TIP3 H268305 4.330 5.744 12.711 -0.5942 -2.4424 -0.2059 52748TIP3 OH268306 3.194 1.702 8.747 0.6704 -0.4674 -0.4819 52748TIP3 H168307 3.112 1.653 8.743 0.1372 0.4307 -0.8111 52748TIP3 H268308 3.257 1.639 8.781 0.2446 -1.6996 -1.8493 52749TIP3 OH268309 5.505 8.848 9.016 0.2861 0.5082 -0.0508 52749TIP3 H168310 5.523 8.813 9.104 -0.5071 -0.7255 -0.3469 52749TIP3 H268311 5.535 8.780 8.957 0.8259 1.3389 -0.7548 52750TIP3 OH268312 8.990 6.635 9.948 0.0197 -0.1193 -0.4266 52750TIP3 H168313 9.065 6.601 9.998 0.4348 -0.7035 -1.4298 52750TIP3 H268314 8.995 6.730 9.960 -0.1511 -0.2634 0.9976 52751TIP3 OH268315 6.673 8.724 13.795 0.2637 0.0234 -0.2119 52751TIP3 H168316 6.706 8.800 13.747 2.8098 -0.6015 0.4476 52751TIP3 H268317 6.685 8.650 13.735 -0.7023 -0.1407 -0.2350 52752TIP3 OH268318 1.317 2.421 15.110 0.0402 -0.2797 0.2651 52752TIP3 H168319 1.246 2.367 15.075 0.2014 0.5913 -1.5235 52752TIP3 H268320 1.314 2.501 15.057 1.1272 0.5959 1.4616 52753TIP3 OH268321 10.492 10.528 12.599 0.2023 0.1335 -0.5798 52753TIP3 H168322 10.492 10.434 12.615 -1.9803 0.2067 0.2350 52753TIP3 H268323 10.560 10.542 12.534 1.3446 -1.8405 0.1333 52754TIP3 OH268324 4.684 7.078 9.895 -0.0350 -0.3374 0.6236 52754TIP3 H168325 4.666 7.151 9.953 0.0403 3.2059 -3.3341 52754TIP3 H268326 4.604 7.068 9.844 0.4533 -2.1207 0.1393 52755TIP3 OH268327 7.767 8.274 10.018 0.7930 0.4376 0.0239 52755TIP3 H168328 7.763 8.184 10.051 -1.3037 0.0609 -1.0825 52755TIP3 H268329 7.733 8.269 9.928 0.3902 2.3621 0.0132 52756TIP3 OH268330 5.927 2.625 12.448 0.1095 -0.2357 0.6290 52756TIP3 H168331 5.849 2.632 12.394 -0.0146 0.6590 0.8981 52756TIP3 H268332 5.992 2.584 12.391 0.6890 2.6922 -1.0619 52757TIP3 OH268333 9.394 4.841 7.347 -0.4060 0.4321 0.2050 52757TIP3 H168334 9.442 4.874 7.422 2.2281 0.9308 -1.5734 52757TIP3 H268335 9.459 4.795 7.294 -2.4500 -1.1843 -1.0953 52758TIP3 OH268336 5.046 8.903 12.090 -0.3483 -0.6133 -0.5051 52758TIP3 H168337 4.995 8.831 12.126 2.2114 -2.3222 -0.0146 52758TIP3 H268338 5.024 8.904 11.996 -2.1827 -0.4221 -0.1015 52759TIP3 OH268339 0.812 2.255 14.055 -0.4421 -0.3144 0.4219 52759TIP3 H168340 0.840 2.166 14.033 -0.6231 0.0345 -1.3441 52759TIP3 H268341 0.716 2.250 14.054 -0.4519 -0.0504 0.1074 52760TIP3 OH268342 5.924 1.831 13.801 0.5374 0.1754 -0.6682 52760TIP3 H168343 5.893 1.899 13.742 0.3544 0.8920 0.2358 52760TIP3 H268344 5.854 1.823 13.867 0.3956 -1.1199 -0.9423 52761TIP3 OH268345 3.964 3.959 13.851 -0.1657 0.3199 0.0670 52761TIP3 H168346 3.980 4.017 13.777 2.6695 -1.7459 -1.1265 52761TIP3 H268347 3.880 3.917 13.831 0.4430 -0.0479 -1.9308 52762TIP3 OH268348 9.524 3.919 12.042 -0.7343 0.3260 0.2584 52762TIP3 H168349 9.463 3.975 12.090 -0.2472 2.2488 -1.2394 52762TIP3 H268350 9.598 3.976 12.021 0.9284 -1.5459 0.7333 52763TIP3 OH268351 0.045 8.931 12.330 -0.2145 -0.5072 -0.3487 52763TIP3 H168352 0.042 8.883 12.248 -0.3992 0.8973 -1.2065 52763TIP3 H268353 -0.000 9.014 12.311 0.2998 0.1143 0.9798 52764TIP3 OH268354 10.018 8.472 14.124 0.0855 0.5370 0.1688 52764TIP3 H168355 9.988 8.424 14.201 -0.9774 1.2442 0.2209 52764TIP3 H268356 10.079 8.538 14.160 1.0722 -0.3477 0.1640 52765TIP3 OH268357 1.519 1.417 8.239 0.6822 -0.0363 0.1967 52765TIP3 H168358 1.444 1.385 8.288 0.4800 -0.2851 -0.2663 52765TIP3 H268359 1.544 1.344 8.183 0.6848 0.3572 -0.3276 52766TIP3 OH268360 10.126 1.390 11.347 -0.5008 0.0032 0.5253 52766TIP3 H168361 10.097 1.479 11.327 -0.3675 -0.4027 -1.7040 52766TIP3 H268362 10.216 1.386 11.314 0.6171 -0.0876 3.3471 52767TIP3 OH268363 0.138 6.464 10.734 -0.3793 -0.0371 0.1304 52767TIP3 H168364 0.199 6.509 10.677 -2.3613 0.7700 -1.4884 52767TIP3 H268365 0.094 6.534 10.782 -0.2104 -0.5851 1.1133 52768TIP3 OH268366 1.239 5.017 11.060 -0.2138 0.4315 -0.4272 52768TIP3 H168367 1.239 4.979 11.148 0.9817 -2.8064 -1.6652 52768TIP3 H268368 1.155 4.991 11.023 -0.1036 0.5295 -0.7464 52769TIP3 OH268369 2.109 0.035 9.548 -0.1424 -0.2678 -0.2170 52769TIP3 H168370 2.073 0.097 9.484 1.8249 1.9219 0.6601 52769TIP3 H268371 2.062 0.055 9.629 -0.3826 -0.8199 -0.2163 52770TIP3 OH268372 9.389 9.946 9.365 -0.3426 -0.0491 0.2991 52770TIP3 H168373 9.436 10.029 9.367 -1.3531 0.6266 -1.6012 52770TIP3 H268374 9.427 9.900 9.289 -2.4753 0.4003 -1.1191 52771TIP3 OH268375 4.568 7.522 13.071 -0.4299 -0.3127 -0.7309 52771TIP3 H168376 4.545 7.439 13.113 -0.4388 0.0756 0.0430 52771TIP3 H268377 4.643 7.554 13.120 0.1355 -0.2917 -1.5959 52772TIP3 OH268378 9.638 8.407 13.901 0.4049 -0.0787 0.1032 52772TIP3 H168379 9.717 8.458 13.922 0.5688 1.1565 -3.0245 52772TIP3 H268380 9.569 8.473 13.895 -0.4930 -0.9217 0.9127 52773TIP3 OH268381 4.108 4.728 13.636 0.0457 0.5045 0.2328 52773TIP3 H168382 4.198 4.716 13.605 0.3262 -0.3948 1.3347 52773TIP3 H268383 4.067 4.641 13.627 0.0583 0.2755 2.0482 52774TIP3 OH268384 3.280 11.580 11.829 0.4240 -0.3826 0.0470 52774TIP3 H168385 3.266 11.494 11.868 -1.9824 -0.0233 0.1136 52774TIP3 H268386 3.243 11.573 11.741 -1.1227 0.9469 0.5527 52775TIP3 OH268387 1.509 10.835 9.207 -0.2496 0.5749 -0.8302 52775TIP3 H168388 1.414 10.823 9.203 -0.0282 -1.6340 -0.8367 52775TIP3 H268389 1.529 10.838 9.301 -0.2193 -0.0357 -0.8171 52776TIP3 OH268390 9.072 1.021 13.406 -0.1879 0.4138 0.0390 52776TIP3 H168391 9.076 1.093 13.343 0.5898 0.0693 -0.3196 52776TIP3 H268392 9.150 1.032 13.460 0.0030 -0.2239 -0.1012 52777TIP3 OH268393 5.417 10.565 13.914 -0.2039 0.1766 0.3084 52777TIP3 H168394 5.345 10.506 13.894 0.6691 -0.1238 -2.3132 52777TIP3 H268395 5.378 10.652 13.913 -0.6319 -0.0189 -0.6463 52778TIP3 OH268396 8.640 5.647 15.097 -0.4205 -0.3454 -0.3005 52778TIP3 H168397 8.720 5.661 15.045 -0.8309 -2.2311 -1.5725 52778TIP3 H268398 8.572 5.632 15.031 -1.2130 -1.6480 0.7680 52779TIP3 OH268399 5.223 7.277 11.644 0.0252 -0.3457 -0.0317 52779TIP3 H168400 5.194 7.228 11.567 -0.1270 -1.8189 0.9171 52779TIP3 H268401 5.230 7.211 11.713 2.3618 0.5381 0.6641 52780TIP3 OH268402 2.367 10.248 10.153 -0.5625 -0.0367 -0.0186 52780TIP3 H168403 2.445 10.299 10.132 -0.6367 0.0501 -0.0857 52780TIP3 H268404 2.386 10.160 10.119 -0.7987 0.1718 -0.7236 52781TIP3 OH268405 7.047 9.284 9.379 -0.3396 0.5582 -0.1725 52781TIP3 H168406 7.041 9.254 9.288 -0.4143 0.0488 -0.0011 52781TIP3 H268407 6.966 9.255 9.420 0.8282 -1.6238 0.7484 52782TIP3 OH268408 0.200 10.684 9.671 -0.4836 -0.3855 0.0804 52782TIP3 H168409 0.244 10.733 9.741 -0.1047 -0.1556 -0.3153 52782TIP3 H268410 0.153 10.750 9.621 -0.7688 -0.5529 0.1252 52783TIP3 OH268411 11.095 7.202 14.814 0.1531 0.1310 -0.2141 52783TIP3 H168412 11.022 7.170 14.866 0.1834 2.4570 1.4306 52783TIP3 H268413 11.172 7.162 14.854 -0.0039 0.1672 0.1285 52784TIP3 OH268414 0.670 9.521 13.351 0.3212 0.3169 -0.4926 52784TIP3 H168415 0.621 9.568 13.419 -1.2542 -1.0228 -0.6408 52784TIP3 H268416 0.686 9.434 13.387 0.6416 0.0108 -1.3314 52785TIP3 OH268417 5.029 10.323 10.859 -0.4892 -0.2395 -0.2033 52785TIP3 H168418 5.093 10.254 10.876 0.1788 -0.0028 -1.5760 52785TIP3 H268419 5.044 10.387 10.929 -1.2411 -1.5295 1.1849 52786TIP3 OH268420 3.229 4.170 12.526 -0.4600 0.2862 -0.4230 52786TIP3 H168421 3.314 4.128 12.538 -0.8452 -1.0699 -1.9823 52786TIP3 H268422 3.238 4.221 12.445 -0.3847 2.2987 0.7804 52787TIP3 OH268423 7.259 9.461 11.271 0.0676 0.0495 0.2099 52787TIP3 H168424 7.311 9.396 11.318 0.7622 0.8646 0.5740 52787TIP3 H268425 7.173 9.458 11.314 -0.1818 -1.2156 -0.3266 52788TIP3 OH268426 4.551 1.260 13.904 -0.0234 -0.5520 -0.1961 52788TIP3 H168427 4.609 1.184 13.911 -0.2404 -0.8569 -1.4109 52788TIP3 H268428 4.593 1.317 13.840 -0.4248 -0.1691 -0.1271 52789TIP3 OH268429 0.853 9.779 8.626 0.9014 0.8280 0.2335 52789TIP3 H168430 0.931 9.738 8.664 0.7574 -0.6466 -0.9652 52789TIP3 H268431 0.782 9.716 8.644 0.5245 0.8812 -0.9795 52790TIP3 OH268432 6.910 10.514 9.373 -0.0038 -0.2240 -0.5619 52790TIP3 H168433 6.974 10.493 9.305 0.9604 -0.4272 0.3701 52790TIP3 H268434 6.939 10.598 9.408 -1.2759 0.5451 -1.2881 52791TIP3 OH268435 3.929 4.172 12.402 0.5007 -0.1116 0.0615 52791TIP3 H168436 3.905 4.084 12.373 0.2734 0.0887 -0.3770 52791TIP3 H268437 3.978 4.209 12.328 0.2349 0.2752 0.0750 52792TIP3 OH268438 0.039 10.043 12.093 -0.1074 -0.1228 0.0221 52792TIP3 H168439 0.134 10.047 12.079 -0.1449 -0.2036 -0.2811 52792TIP3 H268440 0.009 10.134 12.081 -0.1582 -0.2157 -0.6020 52793TIP3 OH268441 8.191 2.676 8.010 0.0860 -0.0252 -0.3032 52793TIP3 H168442 8.247 2.694 8.085 2.0306 -0.6495 -1.5119 52793TIP3 H268443 8.249 2.686 7.934 -1.3213 -1.2248 -1.6093 52794TIP3 OH268444 4.400 2.341 9.966 -0.4299 0.4913 -0.0597 52794TIP3 H168445 4.467 2.328 10.033 -1.6764 -0.9463 0.9777 52794TIP3 H268446 4.416 2.429 9.933 1.3818 0.5321 0.8049 52795TIP3 OH268447 2.865 1.353 11.309 0.3102 -0.4431 0.0258 52795TIP3 H168448 2.801 1.290 11.342 -0.1715 -0.0151 -0.0752 52795TIP3 H268449 2.823 1.391 11.232 -0.2554 1.4021 1.1734 52796TIP3 OH268450 6.903 1.349 7.923 -0.4631 0.0130 0.1574 52796TIP3 H168451 6.992 1.315 7.918 -0.4137 0.3056 -2.1550 52796TIP3 H268452 6.866 1.330 7.837 -2.2363 0.9795 0.6677 52797TIP3 OH268453 -0.027 10.148 7.846 0.1655 -0.1013 0.2802 52797TIP3 H168454 0.030 10.087 7.893 -0.2527 -0.4140 0.3955 52797TIP3 H268455 0.019 10.166 7.765 1.2674 1.0487 1.1141 52798TIP3 OH268456 8.668 11.355 10.339 -0.5061 -0.1787 -0.3572 52798TIP3 H168457 8.672 11.350 10.244 -0.4425 -2.6604 -0.2750 52798TIP3 H268458 8.740 11.414 10.363 -0.2896 0.1769 -1.8243 52799TIP3 OH268459 10.416 2.752 12.610 -0.3444 -0.2444 -0.3237 52799TIP3 H168460 10.409 2.845 12.632 -2.5965 -0.0723 -1.5063 52799TIP3 H268461 10.461 2.751 12.526 -0.9932 -0.1460 -0.6794 52800TIP3 OH268462 6.406 5.970 8.982 0.0542 -0.2681 0.2140 52800TIP3 H168463 6.486 6.010 8.951 -0.2306 -1.1349 -1.8247 52800TIP3 H268464 6.396 5.891 8.928 -0.9893 -1.4173 1.9662 52801TIP3 OH268465 9.472 3.455 14.270 0.0377 0.2060 -0.1169 52801TIP3 H168466 9.387 3.413 14.256 0.3506 -0.7917 0.8407 52801TIP3 H268467 9.491 3.442 14.363 0.6310 1.6027 -0.0236 52802TIP3 OH268468 7.088 3.135 12.137 -0.3368 0.4014 0.1463 52802TIP3 H168469 7.115 3.170 12.222 1.0462 -0.2063 -0.0154 52802TIP3 H268470 7.101 3.041 12.144 0.5152 0.4195 -0.9725 52803TIP3 OH268471 3.647 10.588 11.394 0.0378 0.1977 0.4408 52803TIP3 H168472 3.553 10.591 11.414 0.2209 0.4712 1.3186 52803TIP3 H268473 3.689 10.617 11.475 0.8549 0.7766 -0.1845 52804TIP3 OH268474 4.824 8.016 8.433 0.6574 0.9102 -0.6107 52804TIP3 H168475 4.834 8.092 8.490 -0.8563 0.4226 0.3469 52804TIP3 H268476 4.888 7.953 8.466 -0.1473 0.6611 0.5336 52805TIP3 OH268477 0.427 5.160 9.135 -0.5228 -0.3773 0.7879 52805TIP3 H168478 0.464 5.248 9.127 -0.1222 -0.5195 1.0287 52805TIP3 H268479 0.480 5.106 9.077 -0.2420 -0.6148 1.2588 52806TIP3 OH268480 3.344 5.095 11.999 -0.3141 0.4585 0.2763 52806TIP3 H168481 3.311 5.180 11.969 -1.1816 -0.5589 -1.8603 52806TIP3 H268482 3.435 5.113 12.024 0.1977 1.6484 -2.1437 52807TIP3 OH268483 7.570 9.546 13.017 -0.4438 -0.2993 0.4830 52807TIP3 H168484 7.561 9.635 12.983 1.3948 0.1633 1.0711 52807TIP3 H268485 7.647 9.550 13.074 0.4492 -2.5417 -0.4453 52808TIP3 OH268486 2.522 2.842 14.244 -0.2751 -0.4791 -0.3346 52808TIP3 H168487 2.432 2.856 14.274 0.3162 0.6071 1.0806 52808TIP3 H268488 2.516 2.843 14.149 -1.8276 -0.9681 -0.2776 52809TIP3 OH268489 8.473 2.474 13.720 -0.6591 0.7552 -0.1898 52809TIP3 H168490 8.446 2.522 13.798 -1.6455 -2.0146 1.3282 52809TIP3 H268491 8.395 2.425 13.695 0.1204 0.3507 -1.9751 52810TIP3 OH268492 5.035 6.393 12.534 -0.6850 -0.0969 0.0075 52810TIP3 H168493 5.074 6.326 12.478 -0.3441 1.4916 -1.7643 52810TIP3 H268494 5.030 6.352 12.620 1.7434 -1.5508 -0.4425 52811TIP3 OH268495 4.281 5.205 9.227 0.2915 0.2238 0.4018 52811TIP3 H168496 4.353 5.240 9.174 -0.7945 1.9876 0.0144 52811TIP3 H268497 4.202 5.228 9.178 -0.7724 1.8759 2.7161 52812TIP3 OH268498 10.930 1.727 13.402 0.0630 0.1294 -0.1549 52812TIP3 H168499 11.011 1.768 13.432 0.3211 0.2946 -1.0520 52812TIP3 H268500 10.896 1.681 13.479 0.7977 0.3906 0.3320 52813TIP3 OH268501 3.581 9.396 11.151 -0.2934 0.3971 -0.4787 52813TIP3 H168502 3.659 9.356 11.113 -0.7926 -1.6192 0.5060 52813TIP3 H268503 3.591 9.385 11.246 -1.1934 1.2551 -0.2551 52814TIP3 OH268504 5.889 0.864 12.552 -0.3522 0.0351 -0.2099 52814TIP3 H168505 5.918 0.850 12.462 -0.6159 -0.4235 -0.2253 52814TIP3 H268506 5.881 0.776 12.589 -1.2378 0.1650 -0.0583 52815TIP3 OH268507 7.160 8.544 9.602 0.2225 0.1128 0.1387 52815TIP3 H168508 7.170 8.536 9.507 1.7709 1.2500 0.1651 52815TIP3 H268509 7.074 8.507 9.620 0.7947 -2.2159 -1.4144 52816TIP3 OH268510 5.144 1.885 12.427 -0.4452 0.0012 -0.2833 52816TIP3 H168511 5.208 1.891 12.499 0.8576 0.0913 -1.4059 52816TIP3 H268512 5.122 1.976 12.407 -1.0689 -0.0364 0.2184 52817TIP3 OH268513 3.113 1.929 10.653 -0.5161 -0.0238 0.4032 52817TIP3 H168514 3.071 1.918 10.568 -1.6107 -1.0709 1.0615 52817TIP3 H268515 3.113 1.842 10.692 1.6895 0.0460 0.7274 52818TIP3 OH268516 4.929 0.717 12.243 0.1098 0.1595 -0.1151 52818TIP3 H168517 4.911 0.774 12.168 1.3637 -0.6636 -1.0901 52818TIP3 H268518 4.844 0.681 12.267 -0.1694 -0.4634 -1.9046 52819TIP3 OH268519 10.472 5.792 14.611 0.1298 -0.3085 0.9892 52819TIP3 H168520 10.418 5.723 14.650 -1.5847 1.2246 1.4655 52819TIP3 H268521 10.509 5.752 14.532 0.6332 -2.3009 2.1649 52820TIP3 OH268522 2.580 11.401 10.901 0.0424 -0.4663 -0.1711 52820TIP3 H168523 2.614 11.442 10.981 -0.0734 2.0012 -1.2997 52820TIP3 H268524 2.485 11.401 10.912 -0.0043 0.3176 -0.4554 52821TIP3 OH268525 8.215 11.505 12.294 -0.0428 -0.7168 -0.3907 52821TIP3 H168526 8.153 11.446 12.338 0.5713 0.2753 1.9967 52821TIP3 H268527 8.161 11.558 12.236 -1.0028 -1.7632 -0.4858 52822TIP3 OH268528 1.219 1.235 9.192 0.2907 0.2068 0.2748 52822TIP3 H168529 1.127 1.260 9.198 -0.6828 -2.4305 -1.6205 52822TIP3 H268530 1.232 1.172 9.263 0.5130 0.2209 0.2482 52823TIP3 OH268531 2.459 2.700 11.760 0.2203 -0.0853 -0.4331 52823TIP3 H168532 2.521 2.670 11.694 0.2966 -0.0889 -0.3612 52823TIP3 H268533 2.402 2.762 11.715 -1.4256 -2.0352 -1.1850 52824TIP3 OH268534 7.827 4.988 13.821 0.0247 0.6936 -0.2973 52824TIP3 H168535 7.872 4.904 13.831 0.9811 1.0110 -1.7191 52824TIP3 H268536 7.734 4.964 13.812 0.1149 -0.1000 0.7072 52825TIP3 OH268537 11.140 3.492 15.269 0.1325 -0.1831 -0.1355 52825TIP3 H168538 11.169 3.464 15.182 0.1945 2.9609 -1.2791 52825TIP3 H268539 11.182 3.578 15.281 -0.7760 -0.0287 2.5470 52826TIP3 OH268540 4.441 2.717 13.294 -0.1672 -0.1674 0.2410 52826TIP3 H168541 4.416 2.759 13.212 -0.3538 -1.8758 -0.6243 52826TIP3 H268542 4.436 2.787 13.359 2.1204 1.7879 -1.5272 52827TIP3 OH268543 7.230 6.502 12.006 -0.2035 0.5440 -0.0481 52827TIP3 H168544 7.247 6.535 12.094 -0.3219 0.8138 -0.1258 52827TIP3 H268545 7.299 6.540 11.952 0.2597 -0.1523 0.0490 52828TIP3 OH268546 6.524 10.721 8.885 0.4509 -0.1257 0.2588 52828TIP3 H168547 6.533 10.810 8.852 -2.8939 -0.4160 -1.8163 52828TIP3 H268548 6.520 10.731 8.980 0.9884 1.8042 0.1151 52829TIP3 OH268549 0.372 3.319 13.679 0.0123 0.2896 0.3855 52829TIP3 H168550 0.329 3.242 13.718 0.1172 0.1702 0.2668 52829TIP3 H268551 0.355 3.390 13.741 1.1961 -0.1583 1.2692 52830TIP3 OH268552 5.481 5.982 9.299 0.0715 -0.4359 0.0139 52830TIP3 H168553 5.461 6.021 9.214 -0.0178 2.2435 1.1718 52830TIP3 H268554 5.566 5.939 9.285 0.3318 0.4105 -1.3179 52831TIP3 OH268555 6.353 1.373 7.322 0.0890 0.9892 0.3996 52831TIP3 H168556 6.263 1.354 7.348 0.2549 1.5190 1.4019 52831TIP3 H268557 6.393 1.287 7.311 -0.2523 0.7462 0.9937 52832TIP3 OH268558 0.503 11.556 10.223 0.2060 0.1340 0.1490 52832TIP3 H168559 0.578 11.610 10.198 0.8103 0.7807 2.9522 52832TIP3 H268560 0.534 11.466 10.215 -0.4551 0.0961 -3.5093 52833TIP3 OH268561 1.858 3.156 9.795 0.8517 -0.3536 0.1682 52833TIP3 H168562 1.864 3.191 9.884 1.8757 -1.4816 0.5736 52833TIP3 H268563 1.857 3.061 9.807 0.7603 -0.5103 -1.0101 52834TIP3 OH268564 9.457 8.742 14.153 0.2702 0.0910 0.6694 52834TIP3 H168565 9.373 8.708 14.186 0.0366 -0.2122 -0.1974 52834TIP3 H268566 9.449 8.837 14.159 -0.2403 0.0726 0.3697 52835TIP3 OH268567 7.899 9.233 8.469 -0.3793 0.4255 -0.3076 52835TIP3 H168568 7.820 9.251 8.418 -2.4741 -0.9432 2.1464 52835TIP3 H268569 7.923 9.143 8.445 -1.7782 -0.4802 1.4123 52836TIP3 OH268570 1.003 10.442 10.581 -0.0796 -0.1582 -0.2283 52836TIP3 H168571 0.983 10.360 10.626 1.2149 -0.6017 -0.4206 52836TIP3 H268572 1.089 10.427 10.541 0.3752 1.4483 0.0937 52837TIP3 OH268573 11.015 4.175 12.410 0.5242 -0.2478 -0.0032 52837TIP3 H168574 11.046 4.264 12.391 1.4434 -0.5745 -0.0391 52837TIP3 H268575 11.059 4.151 12.491 -1.1379 0.0155 1.0202 52838TIP3 OH268576 3.845 2.719 12.676 0.1847 0.0139 -0.3664 52838TIP3 H168577 3.906 2.695 12.745 0.7884 -0.0094 -0.8995 52838TIP3 H268578 3.770 2.660 12.688 -1.1017 1.9949 2.1272 52839TIP3 OH268579 1.348 3.913 9.758 -0.0580 0.3363 0.5181 52839TIP3 H168580 1.305 3.962 9.828 1.0799 0.1806 1.3516 52839TIP3 H268581 1.371 3.829 9.797 1.0706 0.4468 0.1412 52840TIP3 OH268582 8.357 11.289 11.451 0.1512 0.3558 -0.2259 52840TIP3 H168583 8.281 11.271 11.395 0.2301 -2.9895 0.5331 52840TIP3 H268584 8.320 11.319 11.533 -0.2138 0.6244 -0.4835 52841TIP3 OH268585 1.623 7.754 12.155 0.0089 -0.8656 0.2607 52841TIP3 H168586 1.664 7.817 12.096 -0.1849 0.0470 1.0728 52841TIP3 H268587 1.695 7.720 12.209 -0.2018 0.3609 1.3465 52842TIP3 OH268588 2.060 9.385 9.806 -0.4718 -0.0426 -0.3266 52842TIP3 H168589 2.136 9.418 9.854 0.1411 -0.0416 -1.2730 52842TIP3 H268590 2.085 9.296 9.781 -0.7552 -0.0239 -0.6834 52843TIP3 OH268591 0.985 6.256 14.628 -0.3498 0.0904 0.0795 52843TIP3 H168592 1.021 6.339 14.598 -0.0252 0.0733 0.4249 52843TIP3 H268593 0.897 6.278 14.659 -1.0428 -0.0296 -1.6590 52844TIP3 OH268594 3.357 2.174 13.327 0.1312 -0.1899 0.5475 52844TIP3 H168595 3.334 2.229 13.252 2.3774 0.0183 -0.0509 52844TIP3 H268596 3.409 2.103 13.289 -1.2883 -1.8283 1.5399 52845TIP3 OH268597 2.011 2.090 13.039 0.3641 -0.1101 -0.3101 52845TIP3 H168598 2.099 2.124 13.057 0.5020 0.9195 -2.5002 52845TIP3 H268599 2.014 1.998 13.067 0.6491 0.9770 3.8577 52846TIP3 OH268600 3.395 0.891 9.664 0.7252 -0.2878 -0.4068 52846TIP3 H168601 3.302 0.905 9.650 0.3119 -1.5103 0.9238 52846TIP3 H268602 3.411 0.920 9.754 1.6543 -0.0133 -0.6499 52847TIP3 OH268603 11.332 8.612 10.876 -0.3204 -0.7037 0.2789 52847TIP3 H168604 11.290 8.665 10.809 0.4880 -0.7643 -0.2902 52847TIP3 H268605 11.278 8.533 10.882 -1.0242 -0.2067 0.5016 52848TIP3 OH268606 9.601 11.534 14.497 0.1132 -1.0182 0.4766 52848TIP3 H168607 9.583 11.456 14.445 -0.0012 -1.0343 0.5382 52848TIP3 H268608 9.695 11.547 14.491 0.2382 -1.6096 1.0944 52849TIP3 OH268609 2.650 1.358 10.604 -0.0102 -0.1859 -0.0065 52849TIP3 H168610 2.703 1.383 10.679 -0.7280 -1.9256 1.1405 52849TIP3 H268611 2.714 1.346 10.533 0.5797 2.3265 0.0219 52850TIP3 OH268612 0.275 7.926 9.600 -0.1234 0.1662 -0.0838 52850TIP3 H168613 0.358 7.952 9.640 -0.0546 0.5791 -0.4912 52850TIP3 H268614 0.271 7.831 9.613 1.1162 -0.0915 -1.3614 52851TIP3 OH268615 10.861 7.224 12.154 -0.0736 -0.1929 0.3694 52851TIP3 H168616 10.826 7.147 12.198 1.1521 -0.3339 1.1252 52851TIP3 H268617 10.952 7.203 12.135 0.0296 0.7214 -0.2320 52852TIP3 OH268618 8.612 3.700 9.448 0.0164 -0.0513 0.6859 52852TIP3 H168619 8.567 3.625 9.410 0.7197 -0.4344 0.5979 52852TIP3 H268620 8.554 3.774 9.430 0.7434 -0.0228 -1.9997 52853TIP3 OH268621 6.272 5.358 9.736 -0.4654 0.0328 -0.0380 52853TIP3 H168622 6.227 5.427 9.686 1.9501 1.7317 -0.0474 52853TIP3 H268623 6.288 5.289 9.672 1.2263 1.5240 -1.3420 52854TIP3 OH268624 2.348 1.924 10.983 -0.0482 0.3983 0.2891 52854TIP3 H168625 2.292 1.853 11.014 1.6785 -1.4670 -0.6291 52854TIP3 H268626 2.419 1.929 11.047 1.3949 -0.7596 -1.1219 52855TIP3 OH268627 8.117 4.014 9.710 -0.0140 -0.0811 -0.1443 52855TIP3 H168628 8.065 4.093 9.694 0.6943 0.5351 0.5116 52855TIP3 H268629 8.099 3.991 9.801 0.2120 -0.3529 -0.1685 52856TIP3 OH268630 5.244 6.358 13.505 0.0569 0.1906 -1.1030 52856TIP3 H168631 5.254 6.453 13.509 1.8168 -0.0055 0.6386 52856TIP3 H268632 5.156 6.342 13.539 0.1080 1.1508 -0.4663 52857TIP3 OH268633 0.862 3.656 14.741 -0.1699 -0.7620 0.0170 52857TIP3 H168634 0.860 3.751 14.741 0.4002 -0.7363 -1.0976 52857TIP3 H268635 0.776 3.630 14.775 0.5665 0.1080 2.7802 52858TIP3 OH268636 2.711 4.561 7.264 -0.1330 -0.3754 0.0923 52858TIP3 H168637 2.615 4.557 7.258 -0.4338 2.3072 1.3581 52858TIP3 H268638 2.737 4.615 7.190 0.2199 0.0417 0.5116 52859TIP3 OH268639 9.675 8.994 9.990 0.3552 -0.2157 0.0478 52859TIP3 H168640 9.596 8.945 9.971 -0.3993 1.5213 -1.7767 52859TIP3 H268641 9.649 9.086 9.978 2.3187 0.4664 0.6772 52860TIP3 OH268642 4.394 2.182 11.653 0.1175 0.4635 -0.1789 52860TIP3 H168643 4.331 2.243 11.690 -2.3639 -2.2293 0.3999 52860TIP3 H268644 4.461 2.172 11.721 -2.6401 -1.8767 2.5045 52861TIP3 OH268645 4.614 8.894 7.814 0.1252 0.4953 -0.1117 52861TIP3 H168646 4.578 8.953 7.748 0.1318 1.7788 0.9899 52861TIP3 H268647 4.690 8.854 7.772 0.0162 1.1322 -0.9428 52862TIP3 OH268648 1.943 9.277 8.987 -0.1050 -0.0360 0.1181 52862TIP3 H168649 1.988 9.198 9.018 0.2796 -0.6300 -1.8297 52862TIP3 H268650 1.995 9.306 8.913 -0.3331 1.9998 0.7069 52863TIP3 OH268651 3.791 6.672 9.832 -0.4407 -0.0136 0.1886 52863TIP3 H168652 3.780 6.736 9.761 0.0938 -1.1878 -0.9862 52863TIP3 H268653 3.702 6.642 9.851 -0.5898 0.3267 0.0370 52864TIP3 OH268654 1.440 2.217 9.585 0.2458 0.0656 -0.3207 52864TIP3 H168655 1.523 2.171 9.601 -0.0968 -0.7086 -0.7328 52864TIP3 H268656 1.421 2.201 9.493 0.9056 2.3647 -0.9400 52865TIP3 OH268657 0.311 7.072 13.983 0.4578 -0.0224 0.4185 52865TIP3 H168658 0.299 7.023 14.064 -4.3014 -0.6270 -0.3558 52865TIP3 H268659 0.250 7.146 13.991 -0.2002 -0.1232 -2.5300 52866TIP3 OH268660 5.983 3.301 11.527 0.3551 -0.0686 -0.1517 52866TIP3 H168661 5.953 3.319 11.616 0.3327 -1.7913 0.2215 52866TIP3 H268662 6.075 3.325 11.527 0.0704 1.0926 -0.0403 52867TIP3 OH268663 11.260 9.734 11.044 0.0262 -0.2350 -0.5601 52867TIP3 H168664 11.332 9.677 11.069 0.6706 0.2182 -1.3299 52867TIP3 H268665 11.273 9.813 11.096 0.9646 0.4340 -1.7688 52868TIP3 OH268666 4.390 6.089 10.931 0.5544 0.6726 -0.0355 52868TIP3 H168667 4.317 6.128 10.980 0.8768 1.2442 -0.0058 52868TIP3 H268668 4.347 6.030 10.868 -0.1325 2.9886 -1.8677 52869TIP3 OH268669 10.447 9.517 14.108 0.6095 -0.5217 -0.4033 52869TIP3 H168670 10.533 9.524 14.148 -0.4285 -0.1655 1.9912 52869TIP3 H268671 10.443 9.590 14.046 2.3801 -1.2073 -1.3658 52870TIP3 OH268672 2.571 6.887 12.349 0.1988 -0.1351 0.0164 52870TIP3 H168673 2.614 6.808 12.318 0.4940 0.8418 -2.2963 52870TIP3 H268674 2.635 6.956 12.335 -1.3012 1.0359 -1.5490 52871TIP3 OH268675 8.855 2.297 11.165 0.2415 0.3730 0.5900 52871TIP3 H168676 8.787 2.271 11.103 0.5768 -2.0902 1.1440 52871TIP3 H268677 8.934 2.305 11.113 -0.0087 1.0425 0.2983 52872TIP3 OH268678 7.346 6.134 10.301 -0.8052 0.8905 -0.4483 52872TIP3 H168679 7.425 6.126 10.246 1.2647 1.7786 2.1904 52872TIP3 H268680 7.335 6.047 10.339 -1.7650 0.4958 -1.5581 52873TIP3 OH268681 8.346 3.299 8.274 -0.2909 -1.1069 0.0568 52873TIP3 H168682 8.429 3.339 8.302 -0.5363 0.3967 -1.2640 52873TIP3 H268683 8.343 3.312 8.180 -2.7076 0.1981 0.2474 52874TIP3 OH268684 5.687 6.258 10.925 0.3549 0.6269 -0.1234 52874TIP3 H168685 5.699 6.305 10.843 -1.0107 -0.8672 -1.2198 52874TIP3 H268686 5.715 6.168 10.906 0.6124 0.4003 1.2256 52875TIP3 OH268687 4.686 9.172 13.654 -0.0133 -0.2154 0.4570 52875TIP3 H168688 4.630 9.124 13.715 -0.2699 1.2670 1.4462 52875TIP3 H268689 4.715 9.249 13.703 2.4817 -0.6311 -0.1939 52876TIP3 OH268690 1.154 1.902 11.283 -0.3861 -0.5774 0.0617 52876TIP3 H168691 1.246 1.922 11.268 -0.2714 0.0012 1.3468 52876TIP3 H268692 1.150 1.807 11.289 -0.1682 -0.7147 -1.6803 52877TIP3 OH268693 8.416 1.690 11.221 0.1299 -0.2626 -0.0438 52877TIP3 H168694 8.412 1.612 11.167 -0.0173 -0.2647 -0.0296 52877TIP3 H268695 8.366 1.669 11.299 2.3204 -1.1255 1.2115 52878TIP3 OH268696 1.700 5.489 11.965 -0.5419 -0.0605 -0.2848 52878TIP3 H168697 1.762 5.459 11.900 -0.8761 -1.6262 0.0830 52878TIP3 H268698 1.615 5.485 11.921 -0.5871 0.4027 -0.2458 52879TIP3 OH268699 7.794 6.637 11.580 0.4529 -0.3451 0.1158 52879TIP3 H168700 7.726 6.584 11.539 0.0723 -0.4431 0.8625 52879TIP3 H268701 7.832 6.580 11.647 1.7393 -0.5312 -0.7294 52880TIP3 OH268702 3.747 10.912 10.016 -0.1381 -0.2785 0.3896 52880TIP3 H168703 3.812 10.982 10.027 -0.0538 -0.2260 -0.4071 52880TIP3 H268704 3.797 10.831 10.025 0.0236 -0.2378 -0.1241 52881TIP3 OH268705 11.442 10.748 9.920 0.9530 0.4792 0.0700 52881TIP3 H168706 11.364 10.798 9.897 0.8062 0.3976 0.3837 52881TIP3 H268707 11.446 10.753 10.015 1.3500 0.5094 0.0519 52882TIP3 OH268708 8.624 6.002 8.896 0.1169 0.2385 -0.0893 52882TIP3 H168709 8.634 5.993 8.991 -1.1988 0.5577 0.1038 52882TIP3 H268710 8.712 6.020 8.864 0.6389 -0.2152 1.0247 52883TIP3 OH268711 1.898 2.900 9.867 0.0958 0.2373 0.1903 52883TIP3 H168712 1.884 2.850 9.786 -0.0789 1.5228 -0.5858 52883TIP3 H268713 1.858 2.845 9.935 0.1006 -0.7860 -0.5999 52884TIP3 OH268714 4.783 3.792 12.478 0.5847 0.2823 -0.4057 52884TIP3 H168715 4.692 3.791 12.449 0.9933 3.5558 -2.2144 52884TIP3 H268716 4.831 3.750 12.407 0.6633 0.1413 -0.2681 52885TIP3 OH268717 5.560 8.726 11.534 0.1354 -0.0238 -1.0275 52885TIP3 H168718 5.575 8.810 11.492 -0.3298 -0.3040 -1.7634 52885TIP3 H268719 5.473 8.733 11.572 0.3386 0.0371 -0.5638 52886TIP3 OH268720 1.156 4.435 9.576 -0.6490 -0.3670 -0.3046 52886TIP3 H168721 1.096 4.505 9.603 0.7631 0.0542 2.0648 52886TIP3 H268722 1.218 4.479 9.518 -1.2774 -0.2602 -0.8999 52887TIP3 OH268723 6.395 0.022 14.202 -0.1120 1.0507 -0.5438 52887TIP3 H168724 6.458 -0.042 14.234 -1.2945 -0.1458 -0.5112 52887TIP3 H268725 6.439 0.066 14.130 0.0099 -1.2799 -1.9697 52888TIP3 OH268726 1.479 9.914 9.226 0.8069 0.5605 0.2206 52888TIP3 H168727 1.419 9.909 9.151 2.1647 -0.9084 -0.8519 52888TIP3 H268728 1.455 9.839 9.280 -0.8723 2.2041 1.9155 52889TIP3 OH268729 8.118 9.168 15.095 -0.2722 -0.1768 -0.4588 52889TIP3 H168730 8.145 9.193 15.183 1.0703 -0.7993 -0.6642 52889TIP3 H268731 8.048 9.229 15.073 -1.2030 -0.5358 1.3461 52890TIP3 OH268732 7.008 11.174 13.240 -0.3083 -0.0888 0.1762 52890TIP3 H168733 6.975 11.084 13.239 0.5371 -0.4110 -0.9516 52890TIP3 H268734 7.037 11.188 13.330 0.5045 -1.3160 0.1277 52891TIP3 OH268735 11.099 6.819 9.201 -0.3639 0.8057 0.3750 52891TIP3 H168736 11.097 6.824 9.106 0.3230 -0.9729 0.2350 52891TIP3 H268737 11.179 6.867 9.225 0.4032 -0.2054 -0.0911 52892TIP3 OH268738 0.871 4.236 13.799 0.2272 -0.1983 0.1046 52892TIP3 H168739 0.856 4.279 13.883 1.3004 -0.9435 0.6870 52892TIP3 H268740 0.843 4.145 13.813 1.9100 -0.7332 0.1624 52893TIP3 OH268741 5.739 1.228 7.970 -0.3936 0.5204 0.3254 52893TIP3 H168742 5.729 1.224 8.066 0.3970 1.5854 0.4795 52893TIP3 H268743 5.673 1.292 7.943 -0.6407 0.1915 0.1515 52894TIP3 OH268744 2.854 9.009 11.981 0.3844 0.6259 -0.2658 52894TIP3 H168745 2.833 9.065 11.906 0.0129 0.4038 -0.3312 52894TIP3 H268746 2.889 9.068 12.047 -3.1674 1.5688 0.9982 52895TIP3 OH268747 1.889 4.682 10.395 -0.3544 0.0998 -0.7173 52895TIP3 H168748 1.809 4.656 10.440 0.1806 -1.0604 -0.4143 52895TIP3 H268749 1.906 4.771 10.426 -1.4372 0.3139 -0.6840 52896TIP3 OH268750 1.837 3.718 13.772 -0.1757 -0.3098 -0.0135 52896TIP3 H168751 1.829 3.667 13.691 -0.3271 -0.5001 0.1209 52896TIP3 H268752 1.926 3.753 13.769 -0.4704 0.4317 -0.6997 52897TIP3 OH268753 10.441 9.789 12.995 0.4468 0.2261 -0.3342 52897TIP3 H168754 10.439 9.860 12.931 -0.4669 -0.8728 -1.5658 52897TIP3 H268755 10.534 9.769 13.004 0.5301 -0.6019 -2.5043 52898TIP3 OH268756 9.942 8.346 9.352 -0.0689 0.3987 0.1752 52898TIP3 H168757 9.999 8.318 9.425 0.5603 -2.1637 -1.1707 52898TIP3 H268758 9.859 8.300 9.368 0.7996 -2.1239 -1.7804 52899TIP3 OH268759 2.832 1.460 14.139 0.3467 -0.4198 -0.5496 52899TIP3 H168760 2.784 1.535 14.174 -0.0685 -0.4721 -0.9992 52899TIP3 H268761 2.798 1.385 14.188 1.3221 -0.2265 0.4526 52900TIP3 OH268762 9.602 10.976 14.325 0.5173 0.2653 -0.2362 52900TIP3 H168763 9.639 11.049 14.375 -1.4357 1.1524 0.0385 52900TIP3 H268764 9.561 10.920 14.391 -1.1383 0.8764 -0.6999 52901TIP3 OH268765 3.528 2.367 10.489 0.4425 -0.2218 0.0397 52901TIP3 H168766 3.574 2.447 10.512 -0.0171 0.1394 -0.2839 52901TIP3 H268767 3.491 2.384 10.402 -0.7975 -0.2794 0.5265 52902TIP3 OH268768 5.198 6.861 14.833 -0.5584 0.4822 -0.0762 52902TIP3 H168769 5.171 6.844 14.924 -0.9372 0.3152 -0.2203 52902TIP3 H268770 5.245 6.944 14.837 1.1969 -0.4756 0.6284 52903TIP3 OH268771 11.202 6.089 9.944 -0.3027 -0.2021 0.0664 52903TIP3 H168772 11.244 6.049 10.020 -0.0803 0.1452 0.1258 52903TIP3 H268773 11.176 6.176 9.974 -3.6939 -1.3640 0.9782 52904TIP3 OH268774 1.839 0.091 11.643 0.1480 -0.1694 0.2094 52904TIP3 H168775 1.810 0.059 11.558 0.8598 -0.1312 -0.0631 52904TIP3 H268776 1.839 0.186 11.634 1.6057 -0.1820 -0.2597 52905TIP3 OH268777 4.803 4.637 11.129 0.0584 0.5284 0.2232 52905TIP3 H168778 4.710 4.638 11.105 -0.4724 -0.3116 2.1133 52905TIP3 H268779 4.822 4.727 11.154 -0.6558 0.4154 1.2225 52906TIP3 OH268780 7.382 0.472 11.670 -0.0546 -0.3238 0.1389 52906TIP3 H168781 7.343 0.543 11.721 -1.7098 -1.0066 -0.1079 52906TIP3 H268782 7.407 0.407 11.736 1.5963 0.5041 0.3768 52907TIP3 OH268783 0.764 6.467 8.286 -0.0980 -0.5829 -0.3798 52907TIP3 H168784 0.719 6.383 8.288 0.0460 -0.6725 -0.8660 52907TIP3 H268785 0.797 6.479 8.375 1.7190 -2.0351 -0.8023 52908TIP3 OH268786 6.769 10.223 10.530 0.3432 0.1847 -0.2081 52908TIP3 H168787 6.800 10.313 10.543 -0.9609 0.4945 1.0523 52908TIP3 H268788 6.684 10.221 10.574 -0.0912 -1.4081 -1.0733 52909TIP3 OH268789 6.183 8.515 8.253 0.3517 0.2844 0.3459 52909TIP3 H168790 6.175 8.437 8.199 -0.0918 0.7878 -0.3384 52909TIP3 H268791 6.247 8.492 8.320 -1.8618 -1.6527 1.9333 52910TIP3 OH268792 4.949 5.819 13.145 0.3018 -0.0449 -0.0462 52910TIP3 H168793 5.018 5.867 13.099 1.1355 -1.2530 -0.1066 52910TIP3 H268794 4.984 5.731 13.155 -1.0777 -0.5801 0.3001 52911TIP3 OH268795 7.341 1.410 8.524 0.3851 -0.5249 0.1198 52911TIP3 H168796 7.321 1.474 8.456 -0.3067 -1.1464 -0.2836 52911TIP3 H268797 7.276 1.427 8.593 -0.4355 -1.4028 -0.4148 52912TIP3 OH268798 9.755 1.365 8.072 -0.2374 0.3143 0.2476 52912TIP3 H168799 9.660 1.359 8.084 -0.3626 1.5895 0.0800 52912TIP3 H268800 9.778 1.285 8.025 -1.0138 -0.6576 1.4689 52913TIP3 OH268801 9.429 6.605 11.454 -0.5158 0.1392 -0.0400 52913TIP3 H168802 9.337 6.591 11.431 -0.2438 -2.1217 -0.0175 52913TIP3 H268803 9.435 6.579 11.546 0.2794 -0.5132 -0.2639 52914TIP3 OH268804 8.456 3.255 14.103 0.2839 -0.0809 -0.1451 52914TIP3 H168805 8.473 3.336 14.150 -1.4833 1.4512 -1.9274 52914TIP3 H268806 8.429 3.284 14.016 -1.6333 -2.5366 -0.4609 52915TIP3 OH268807 1.658 5.376 12.280 -0.7563 -0.3757 0.2613 52915TIP3 H168808 1.612 5.359 12.363 0.8479 0.3797 1.3581 52915TIP3 H268809 1.671 5.471 12.280 -2.1059 -0.1341 -1.6577 52916TIP3 OH268810 1.281 6.474 10.393 0.8932 0.2162 -0.9139 52916TIP3 H168811 1.234 6.390 10.383 1.8111 -0.0646 -3.3715 52916TIP3 H268812 1.342 6.458 10.466 0.8692 -1.1643 -1.1599 52917TIP3 OH268813 11.204 0.810 12.494 0.3627 0.2145 0.0458 52917TIP3 H168814 11.164 0.802 12.408 2.1517 1.7310 -1.0052 52917TIP3 H268815 11.287 0.854 12.478 0.4739 1.1269 2.6238 52918TIP3 OH268816 5.630 2.934 13.058 -0.7678 -0.3055 -0.0769 52918TIP3 H168817 5.545 2.972 13.036 -0.0382 1.9185 0.6431 52918TIP3 H268818 5.691 3.007 13.053 0.5144 -1.0301 2.7947 52919TIP3 OH268819 0.668 8.067 10.434 -0.6196 -0.7074 0.0695 52919TIP3 H168820 0.647 8.043 10.524 -0.6478 1.1538 0.6008 52919TIP3 H268821 0.705 8.155 10.440 0.7864 -1.1172 -1.5911 52920TIP3 OH268822 3.926 2.947 7.826 -0.1354 0.3014 0.3712 52920TIP3 H168823 3.851 2.920 7.772 -0.4524 1.8981 -0.0356 52920TIP3 H268824 4.003 2.924 7.773 -0.4057 0.5578 -0.1442 52921TIP3 OH268825 0.091 4.596 10.325 0.1153 0.6647 -0.0328 52921TIP3 H168826 0.032 4.537 10.372 -0.2576 1.0533 -0.0108 52921TIP3 H268827 0.177 4.555 10.334 0.4116 1.6500 2.6179 52922TIP3 OH268828 8.836 6.005 12.341 -0.2968 -0.2384 0.5013 52922TIP3 H168829 8.756 6.007 12.288 0.2969 1.3843 -0.3832 52922TIP3 H268830 8.904 5.974 12.282 -0.1256 -1.0188 1.0853 52923TIP3 OH268831 11.028 9.326 12.806 -0.2908 0.1458 -0.3787 52923TIP3 H168832 11.075 9.245 12.787 0.0845 0.3478 -0.3162 52923TIP3 H268833 11.001 9.359 12.720 -1.6405 -0.7355 -0.3377 52924TIP3 OH268834 5.058 9.890 12.835 0.5476 0.1694 0.6860 52924TIP3 H168835 5.051 9.983 12.859 1.5352 0.2137 0.8667 52924TIP3 H268836 4.990 9.847 12.886 0.5827 0.6995 1.1994 52925TIP3 OH268837 6.408 9.854 13.337 -0.0177 -0.2745 0.0712 52925TIP3 H168838 6.335 9.824 13.283 -0.7782 -0.6584 1.2767 52925TIP3 H268839 6.411 9.792 13.410 -1.7402 2.5719 2.7836 52926TIP3 OH268840 8.316 1.601 12.468 0.5949 -0.1531 0.3322 52926TIP3 H168841 8.370 1.555 12.404 4.0269 2.2034 1.2538 52926TIP3 H268842 8.290 1.682 12.424 2.3952 1.1598 1.5605 52927TIP3 OH268843 1.218 6.970 13.440 0.8449 -0.4452 0.1369 52927TIP3 H168844 1.146 6.965 13.502 0.9715 0.9824 0.4301 52927TIP3 H268845 1.211 6.889 13.389 0.6199 -1.5463 1.8436 52928TIP3 OH268846 4.261 3.575 8.902 0.1714 -0.1430 0.1197 52928TIP3 H168847 4.230 3.605 8.987 0.3230 0.1511 0.0736 52928TIP3 H268848 4.292 3.655 8.859 2.1048 -0.5736 0.6303 52929TIP3 OH268849 9.354 1.193 12.572 -0.2858 -0.5071 -0.2789 52929TIP3 H168850 9.390 1.105 12.581 0.8763 0.0611 1.1601 52929TIP3 H268851 9.425 1.244 12.532 0.3802 0.4594 1.9204 52930TIP3 OH268852 10.508 2.735 14.538 -0.3121 -0.0113 -0.2496 52930TIP3 H168853 10.420 2.700 14.524 -0.1082 -1.1443 1.1085 52930TIP3 H268854 10.532 2.706 14.625 1.1660 0.8479 -0.3372 52931TIP3 OH268855 11.539 0.816 10.591 -0.0881 -0.6149 -0.7376 52931TIP3 H168856 11.453 0.857 10.603 -0.6715 -2.3838 2.0576 52931TIP3 H268857 11.576 0.812 10.679 1.5841 -2.5293 -1.4590 52932TIP3 OH268858 11.217 5.897 9.742 0.5000 -0.1713 0.2362 52932TIP3 H168859 11.182 5.834 9.805 0.0533 1.9556 2.2371 52932TIP3 H268860 11.235 5.975 9.793 2.8853 0.7496 -1.7807 52933TIP3 OH268861 7.329 3.305 9.364 -0.5173 -0.0383 -0.1076 52933TIP3 H168862 7.386 3.307 9.288 -0.9954 0.5539 -0.4569 52933TIP3 H268863 7.356 3.227 9.412 -1.0594 -1.1636 -1.5429 52934TIP3 OH268864 8.579 1.401 9.647 -0.0461 -0.1156 -0.5876 52934TIP3 H168865 8.577 1.380 9.554 -0.2360 1.2972 -0.9201 52934TIP3 H268866 8.505 1.461 9.660 1.1494 1.2981 0.0322 52935TIP3 OH268867 5.164 2.538 10.592 0.3140 -0.1171 0.0973 52935TIP3 H168868 5.154 2.605 10.659 0.3843 -0.0045 -0.0042 52935TIP3 H268869 5.256 2.515 10.594 -0.0789 -1.7391 1.5825 52936TIP3 OH268870 1.192 9.904 13.591 0.3806 0.5814 -0.1276 52936TIP3 H168871 1.202 9.914 13.686 -0.7626 1.3925 -0.0752 52936TIP3 H268872 1.097 9.899 13.577 0.5411 -2.6652 -0.9526 52937TIP3 OH268873 9.411 0.367 11.676 0.9397 -0.3050 -0.0683 52937TIP3 H168874 9.477 0.364 11.607 0.2179 -1.2572 -0.7439 52937TIP3 H268875 9.397 0.460 11.693 -1.1621 0.1765 -3.4619 52938TIP3 OH268876 4.766 6.751 8.684 -0.0079 -0.3975 -1.1196 52938TIP3 H168877 4.690 6.793 8.644 0.3348 0.3487 -1.0021 52938TIP3 H268878 4.825 6.823 8.705 -0.6521 -0.5840 1.7832 52939TIP3 OH268879 0.481 0.234 7.417 0.0185 -1.0678 -0.1585 52939TIP3 H168880 0.472 0.288 7.338 -0.2358 0.8724 1.1110 52939TIP3 H268881 0.562 0.265 7.458 0.1743 -2.0844 0.3149 52940TIP3 OH268882 9.569 2.921 15.232 -0.2159 -0.6207 -0.2376 52940TIP3 H168883 9.567 2.866 15.310 1.9529 0.3271 0.5693 52940TIP3 H268884 9.616 3.000 15.259 0.9639 -0.4245 -2.5883 52941TIP3 OH268885 3.911 5.923 14.412 -0.3553 0.0390 0.6378 52941TIP3 H168886 3.950 6.010 14.419 0.5327 -0.3413 0.5319 52941TIP3 H268887 3.958 5.882 14.340 -1.6047 -0.1070 -0.1402 52942TIP3 OH268888 11.216 6.790 12.684 0.5407 0.2662 -0.0494 52942TIP3 H168889 11.267 6.846 12.625 -0.9551 3.2533 1.2228 52942TIP3 H268890 11.246 6.816 12.772 0.3335 -1.5770 0.5945 52943TIP3 OH268891 3.752 3.803 7.555 0.7355 -0.1855 0.0452 52943TIP3 H168892 3.658 3.796 7.573 0.8385 -0.7730 0.3526 52943TIP3 H268893 3.760 3.782 7.462 0.3866 1.3747 -0.3625 52944TIP3 OH268894 8.344 0.643 9.111 0.1424 -0.4197 0.1180 52944TIP3 H168895 8.406 0.588 9.160 -1.0481 -1.0939 0.9388 52944TIP3 H268896 8.271 0.655 9.172 -0.0643 1.2613 -0.4300 52945TIP3 OH268897 7.904 9.362 12.253 0.0387 0.2638 -0.0735 52945TIP3 H168898 7.927 9.280 12.209 0.9631 -0.5202 1.7634 52945TIP3 H268899 7.831 9.339 12.310 -0.7794 1.1312 -0.7446 52946TIP3 OH268900 11.342 1.503 11.145 0.2430 0.1070 0.3962 52946TIP3 H168901 11.380 1.430 11.096 -2.9161 -1.1994 -0.3209 52946TIP3 H268902 11.321 1.466 11.231 0.4316 0.7634 0.7338 52947TIP3 OH268903 5.135 10.640 7.540 -0.0158 -0.5439 -0.3665 52947TIP3 H168904 5.226 10.664 7.525 -0.6056 1.4283 -1.2354 52947TIP3 H268905 5.085 10.716 7.508 -2.0300 -2.1841 -1.3270 52948TIP3 OH268906 8.155 8.818 15.069 -0.8739 0.1020 0.6445 52948TIP3 H168907 8.127 8.899 15.028 1.0528 -0.9328 -3.1542 52948TIP3 H268908 8.242 8.838 15.104 -0.0068 -0.4562 -1.0943 52949TIP3 OH268909 1.913 2.265 8.015 0.4458 0.0290 0.6337 52949TIP3 H168910 1.819 2.257 7.996 0.2917 -1.5007 1.8112 52949TIP3 H268911 1.916 2.286 8.109 1.2706 -2.0672 1.1382 52950TIP3 OH268912 4.157 6.301 8.448 -0.7538 0.2531 0.3571 52950TIP3 H168913 4.086 6.285 8.509 -1.2810 -1.2825 -0.5989 52950TIP3 H268914 4.113 6.321 8.365 -0.0526 1.3231 0.2236 52951TIP3 OH268915 2.406 2.669 8.624 1.0323 -0.1911 -0.1217 52951TIP3 H168916 2.479 2.706 8.576 0.3849 1.3782 0.0347 52951TIP3 H268917 2.396 2.727 8.700 -0.6285 -0.0910 -0.3721 52952TIP3 OH268918 10.182 1.900 11.309 -0.0853 -0.1844 0.2505 52952TIP3 H168919 10.190 1.995 11.315 -0.9164 -0.1532 1.0806 52952TIP3 H268920 10.222 1.878 11.224 0.9972 0.7793 0.4867 52953TIP3 OH268921 6.341 4.856 9.532 -0.0613 -0.7478 0.4743 52953TIP3 H168922 6.304 4.816 9.454 -2.4697 1.3127 0.4597 52953TIP3 H268923 6.435 4.839 9.525 -0.2421 -1.0452 -2.6083 52954TIP3 OH268924 3.353 3.107 13.422 0.4346 -0.0408 -0.7368 52954TIP3 H168925 3.395 3.082 13.340 2.3884 0.7128 -0.0200 52954TIP3 H268926 3.384 3.196 13.440 -2.7739 1.2458 -0.9314 52955TIP3 OH268927 6.187 0.540 9.040 0.0891 0.4405 -0.2488 52955TIP3 H168928 6.234 0.513 8.961 -0.4369 -0.6395 -0.2066 52955TIP3 H268929 6.220 0.481 9.108 0.7687 1.5649 0.4302 52956TIP3 OH268930 6.634 10.098 7.722 0.1183 0.5386 0.2160 52956TIP3 H168931 6.724 10.125 7.705 0.4999 -0.4683 0.6304 52956TIP3 H268932 6.587 10.122 7.642 1.2571 -1.1535 -1.0353 52957TIP3 OH268933 0.013 3.900 9.509 0.4439 0.6105 0.1283 52957TIP3 H168934 -0.017 3.990 9.518 0.9674 0.6442 1.9440 52957TIP3 H268935 0.105 3.903 9.534 0.8041 -0.2228 -1.0432 52958TIP3 OH268936 3.142 7.987 11.528 0.2133 -0.1665 0.0821 52958TIP3 H168937 3.061 7.936 11.525 0.0052 0.2049 -0.6821 52958TIP3 H268938 3.140 8.030 11.614 -0.4109 -0.1289 0.0482 52959TIP3 OH268939 6.348 3.850 11.719 0.7235 0.1200 -0.1842 52959TIP3 H168940 6.400 3.819 11.645 0.6663 1.1724 -0.6726 52959TIP3 H268941 6.368 3.943 11.727 -0.0443 0.2484 0.4796 52960TIP3 OH268942 4.641 4.159 14.141 0.1287 0.6043 0.1922 52960TIP3 H168943 4.561 4.162 14.089 0.2450 -0.5714 -0.0845 52960TIP3 H268944 4.689 4.083 14.107 1.7644 1.7540 -0.2328 52961TIP3 OH268945 4.217 7.161 9.707 -0.0269 -0.1929 0.0266 52961TIP3 H168946 4.170 7.081 9.731 -0.0525 -0.3544 -0.5368 52961TIP3 H268947 4.156 7.232 9.726 -0.5166 -0.4020 -0.7051 52962TIP3 OH268948 7.635 5.056 10.290 0.2039 -0.4287 -0.1341 52962TIP3 H168949 7.590 4.986 10.242 -0.0858 -0.6997 0.5246 52962TIP3 H268950 7.576 5.131 10.284 1.0474 0.1674 -1.8802 52963TIP3 OH268951 9.624 8.545 10.756 -0.2381 -0.7335 0.0503 52963TIP3 H168952 9.592 8.529 10.844 -2.7306 -0.6814 -0.7597 52963TIP3 H268953 9.718 8.560 10.766 -0.7429 1.2097 2.9266 52964TIP3 OH268954 10.285 6.922 10.078 -0.1570 0.1285 0.4270 52964TIP3 H168955 10.259 6.859 10.011 2.1933 -0.0024 -0.4507 52964TIP3 H268956 10.256 6.883 10.161 -0.8406 -0.9496 -0.2978 52965TIP3 OH268957 2.399 1.114 11.871 -0.6532 0.5264 -0.3471 52965TIP3 H168958 2.373 1.146 11.784 -0.7444 -1.0153 -0.9295 52965TIP3 H268959 2.349 1.033 11.882 2.2517 -1.4780 -0.6183 52966TIP3 OH268960 0.198 10.315 9.104 -0.3710 0.4139 -0.4965 52966TIP3 H168961 0.240 10.373 9.041 0.2812 1.6003 0.9716 52966TIP3 H268962 0.269 10.263 9.141 0.1066 2.8919 2.4831 52967TIP3 OH268963 2.954 3.355 11.311 -0.5114 0.0779 0.1424 52967TIP3 H168964 2.876 3.300 11.305 -1.6701 1.6660 0.0404 52967TIP3 H268965 3.018 3.300 11.357 -1.6402 -1.2960 0.1499 52968TIP3 OH268966 2.010 2.923 7.083 -0.4849 0.0934 -0.0261 52968TIP3 H168967 2.054 2.933 7.168 -2.1026 2.0354 0.6609 52968TIP3 H268968 1.917 2.919 7.104 -0.9423 0.9349 -1.7048 52969TIP3 OH268969 8.425 5.106 14.651 0.7767 0.3905 0.0323 52969TIP3 H168970 8.406 5.018 14.618 2.2681 0.3557 -0.8081 52969TIP3 H268971 8.492 5.141 14.592 1.5003 1.4112 1.3799 52970TIP3 OH268972 4.657 8.350 9.843 -0.1511 -0.2168 0.7979 52970TIP3 H168973 4.596 8.408 9.889 1.3412 1.1729 1.0994 52970TIP3 H268974 4.632 8.262 9.872 -1.5514 0.3632 1.4469 52971TIP3 OH268975 0.807 11.190 12.263 -0.2941 -0.1958 0.3667 52971TIP3 H168976 0.776 11.142 12.186 0.2322 -1.1022 0.6948 52971TIP3 H268977 0.829 11.121 12.326 1.5341 0.4214 0.4677 52972TIP3 OH268978 1.427 2.462 12.951 -0.4661 0.5448 -0.1156 52972TIP3 H168979 1.374 2.420 13.018 -1.6639 3.5541 1.0147 52972TIP3 H268980 1.516 2.461 12.986 -0.3737 -1.2354 -0.3026 52973TIP3 OH268981 5.406 1.795 8.124 -0.0199 -0.3381 0.0914 52973TIP3 H168982 5.405 1.699 8.132 -1.0042 -0.2882 0.8361 52973TIP3 H268983 5.417 1.826 8.213 0.2352 0.2463 -0.1420 52974TIP3 OH268984 2.449 4.528 8.105 0.1014 0.0263 -0.4258 52974TIP3 H168985 2.400 4.511 8.186 0.5854 2.6762 0.5264 52974TIP3 H268986 2.536 4.492 8.121 -0.2258 -0.7519 -0.3590 52975TIP3 OH268987 4.600 5.159 10.117 -0.2736 0.7116 -0.3248 52975TIP3 H168988 4.642 5.238 10.083 0.5020 0.7619 0.7068 52975TIP3 H268989 4.633 5.150 10.206 0.0750 -1.0848 -0.5894 52976TIP3 OH268990 5.496 8.366 13.258 0.1093 -0.4103 -0.0274 52976TIP3 H168991 5.527 8.278 13.280 1.5672 0.0738 -0.0142 52976TIP3 H268992 5.463 8.358 13.168 -0.3567 -1.1012 0.1987 52977TIP3 OH268993 2.911 1.996 13.930 0.2689 -0.6927 -0.4290 52977TIP3 H168994 2.827 2.023 13.966 0.0518 -1.5599 -0.2819 52977TIP3 H268995 2.903 2.010 13.836 0.8083 1.5061 -0.2002 52978TIP3 OH268996 2.883 8.941 12.366 1.1443 -0.8852 -0.7328 52978TIP3 H168997 2.924 8.891 12.296 1.8816 -0.5698 -0.5399 52978TIP3 H268998 2.859 9.024 12.325 1.2672 -0.8290 -0.6899 52979TIP3 OH268999 10.871 7.925 9.064 -0.1856 -0.3552 0.1966 52979TIP3 H169000 10.902 8.015 9.052 0.1899 -0.4888 0.1524 52979TIP3 H269001 10.884 7.907 9.157 -1.2962 0.0126 0.4416 52980TIP3 OH269002 1.623 3.298 7.257 -0.3268 -0.3422 0.2991 52980TIP3 H169003 1.692 3.282 7.192 -0.3103 -0.3295 0.3135 52980TIP3 H269004 1.579 3.214 7.267 0.0529 -0.4949 0.7138 52981TIP3 OH269005 5.633 11.232 13.513 0.1300 0.1810 0.4156 52981TIP3 H169006 5.558 11.273 13.469 -1.0984 -1.5677 0.7439 52981TIP3 H269007 5.661 11.297 13.578 -1.4620 0.6759 0.6538 52982TIP3 OH269008 7.169 1.623 8.353 0.5192 0.3403 -0.6026 52982TIP3 H169009 7.117 1.604 8.276 -1.3232 0.8706 0.4592 52982TIP3 H269010 7.110 1.608 8.427 2.0193 0.5036 0.6826 52983TIP3 OH269011 6.018 0.656 10.252 0.7489 -0.1058 -0.1208 52983TIP3 H169012 5.944 0.634 10.196 1.5756 -2.4060 -0.4106 52983TIP3 H269013 5.995 0.741 10.290 -1.0564 0.2304 -1.8176 52984TIP3 OH269014 8.887 1.833 12.600 0.1417 -0.4796 0.0662 52984TIP3 H169015 8.810 1.873 12.640 -0.5115 -0.5403 -1.0678 52984TIP3 H269016 8.855 1.797 12.517 0.8433 -2.7101 0.6710 52985TIP3 OH269017 1.627 7.480 8.390 0.3934 0.2177 -0.3428 52985TIP3 H169018 1.563 7.512 8.327 1.0800 0.5821 -0.8555 52985TIP3 H269019 1.638 7.387 8.368 -0.1707 0.0776 -0.0607 52986TIP3 OH269020 4.994 9.711 11.056 0.0581 0.0746 -0.1728 52986TIP3 H169021 5.052 9.679 11.124 -0.4238 -1.7893 -0.5862 52986TIP3 H269022 4.911 9.730 11.102 0.0559 -0.1682 -0.0782 52987TIP3 OH269023 8.486 8.791 14.200 0.2051 0.3230 0.5371 52987TIP3 H169024 8.428 8.867 14.193 -1.5396 -1.0839 -1.8914 52987TIP3 H269025 8.572 8.824 14.176 -0.6262 1.4633 -1.0402 52988TIP3 OH269026 7.614 5.007 9.032 0.1159 -0.3003 -0.1483 52988TIP3 H169027 7.590 4.917 9.049 1.7666 -0.6234 0.6270 52988TIP3 H269028 7.708 5.012 9.051 -0.3053 2.0659 1.9610 52989TIP3 OH269029 6.248 4.856 14.340 0.5901 -0.0980 -0.5970 52989TIP3 H169030 6.229 4.827 14.429 -2.8251 0.4763 -0.9874 52989TIP3 H269031 6.203 4.793 14.284 -1.0062 1.9018 -1.6947 52990TIP3 OH269032 11.392 10.552 11.141 0.7822 0.0900 0.1703 52990TIP3 H169033 11.341 10.627 11.112 -2.1764 -1.9679 -0.3584 52990TIP3 H269034 11.427 10.579 11.227 -1.9292 1.3872 0.9785 52991TIP3 OH269035 8.525 4.441 10.874 0.3816 -0.0203 0.0626 52991TIP3 H169036 8.591 4.373 10.886 0.6749 0.6903 3.4079 52991TIP3 H269037 8.575 4.522 10.865 -0.0297 0.1292 -1.1123 52992TIP3 OH269038 1.015 10.419 12.315 0.1145 0.7813 0.2295 52992TIP3 H169039 1.089 10.474 12.343 1.5029 -0.6593 -0.4252 52992TIP3 H269040 1.008 10.352 12.383 0.8003 -0.2986 -0.7229 52993TIP3 OH269041 2.449 6.565 10.834 0.1611 0.1227 -0.0656 52993TIP3 H169042 2.420 6.476 10.855 -0.2938 0.2252 -0.2455 52993TIP3 H269043 2.543 6.563 10.847 -0.1339 0.3833 2.7304 52994TIP3 OH269044 7.012 0.642 8.704 -0.0337 -0.8166 0.3759 52994TIP3 H169045 6.955 0.690 8.644 -1.5198 -1.7930 0.9365 52994TIP3 H269046 6.969 0.651 8.789 1.4360 -0.3871 1.1014 52995TIP3 OH269047 11.154 7.058 9.432 -0.6292 0.0281 0.3110 52995TIP3 H169048 11.231 7.032 9.484 -0.1669 1.3323 0.3144 52995TIP3 H269049 11.186 7.064 9.342 -0.7756 0.3601 0.2781 52996TIP3 OH269050 9.050 2.812 7.228 -0.3845 -0.2016 0.0822 52996TIP3 H169051 9.125 2.762 7.260 0.9239 0.4468 -1.8352 52996TIP3 H269052 8.976 2.751 7.235 0.6345 -1.4432 0.3826 52997TIP3 OH269053 9.037 2.156 11.897 0.5667 0.8120 -0.1256 52997TIP3 H169054 8.982 2.216 11.848 2.2400 1.8650 -0.8039 52997TIP3 H269055 9.089 2.213 11.954 -0.5389 -0.2981 2.1238 52998TIP3 OH269056 3.648 10.958 14.825 0.2625 0.4609 -0.0254 52998TIP3 H169057 3.710 10.943 14.897 0.5617 0.2171 -0.3290 52998TIP3 H269058 3.562 10.954 14.866 0.4321 0.3146 0.3202 52999TIP3 OH269059 10.278 3.103 10.631 0.1549 -0.0058 0.1154 52999TIP3 H169060 10.252 3.130 10.719 2.1942 1.4471 0.3445 52999TIP3 H269061 10.277 3.184 10.580 -1.3566 -0.8863 -1.3295 53000TIP3 OH269062 10.990 3.888 9.451 0.4757 -0.2244 0.4099 53000TIP3 H169063 10.965 3.800 9.421 -1.3626 1.3190 -3.2497 53000TIP3 H269064 11.065 3.912 9.397 -0.8323 1.4390 -0.7858 53001TIP3 OH269065 8.485 5.111 14.932 0.6464 -0.8650 -0.0762 53001TIP3 H169066 8.443 5.102 14.847 -1.1534 -0.5396 0.7357 53001TIP3 H269067 8.521 5.024 14.951 -2.0049 -1.9621 0.3381 53002TIP3 OH269068 4.700 8.328 11.083 -0.0107 -0.7254 -0.0284 53002TIP3 H169069 4.670 8.303 10.996 -3.4573 -2.9780 1.6260 53002TIP3 H269070 4.746 8.251 11.116 -1.6607 -1.2001 1.2963 53003TIP3 OH269071 7.017 7.618 12.062 0.5264 -0.3436 -0.0184 53003TIP3 H169072 7.013 7.542 12.004 -1.5372 -0.0555 -0.3284 53003TIP3 H269073 7.091 7.669 12.030 1.0866 -1.5201 -0.6669 53004TIP3 OH269074 1.464 5.307 12.483 0.4629 -0.8551 0.1113 53004TIP3 H169075 1.490 5.308 12.575 1.4715 -0.4833 -0.1606 53004TIP3 H269076 1.393 5.243 12.478 0.0222 -0.4613 1.2422 53005TIP3 OH269077 9.689 2.889 8.664 -0.2327 0.5595 0.0735 53005TIP3 H169078 9.745 2.825 8.622 2.2828 0.5896 3.0301 53005TIP3 H269079 9.744 2.966 8.676 -2.2694 2.2324 -0.6949 53006TIP3 OH269080 8.281 6.860 11.529 0.1401 -0.1868 0.2507 53006TIP3 H169081 8.357 6.814 11.565 -0.0974 -0.0714 0.9246 53006TIP3 H269082 8.210 6.840 11.591 -0.6900 -1.2542 -0.9798 53007TIP3 OH269083 6.319 1.680 13.971 0.1877 -0.1734 0.1514 53007TIP3 H169084 6.258 1.715 13.906 1.1588 0.3313 -0.5120 53007TIP3 H269085 6.263 1.650 14.042 -0.9432 -1.2548 -1.1414 53008TIP3 OH269086 4.013 0.503 12.962 0.1888 0.4384 0.2648 53008TIP3 H169087 4.105 0.501 12.936 -0.4556 -0.9569 -2.3198 53008TIP3 H269088 4.007 0.442 13.036 0.8759 -2.2521 -1.7339 53009TIP3 OH269089 7.944 8.719 10.112 -0.2090 0.0221 0.0923 53009TIP3 H169090 7.955 8.749 10.021 -2.2545 -0.5843 -0.4032 53009TIP3 H269091 7.997 8.640 10.118 -0.6573 -0.3694 -0.8413 53010TIP3 OH269092 9.798 3.142 8.650 -0.0731 1.4338 -0.1506 53010TIP3 H169093 9.752 3.225 8.667 -0.5655 1.2653 -0.6488 53010TIP3 H269094 9.887 3.168 8.629 -0.2382 1.8420 -0.3573 53011TIP3 OH269095 8.867 3.872 13.113 0.1801 0.6571 -0.3461 53011TIP3 H169096 8.826 3.938 13.170 -2.4371 -0.3512 -0.9220 53011TIP3 H269097 8.844 3.899 13.024 2.0785 0.8287 -0.8303 53012TIP3 OH269098 4.215 1.112 10.791 0.2885 0.6919 0.4038 53012TIP3 H169099 4.279 1.171 10.830 0.5890 1.6987 -1.5147 53012TIP3 H269100 4.134 1.129 10.839 1.3238 -0.4150 2.6936 53013TIP3 OH269101 6.650 3.996 10.647 0.1767 0.0441 -0.1674 53013TIP3 H169102 6.583 4.038 10.700 -0.7715 -0.4606 -0.9463 53013TIP3 H269103 6.672 4.061 10.581 0.4078 0.1799 0.0407 53014TIP3 OH269104 6.196 10.110 13.475 -0.0683 0.0899 -0.2725 53014TIP3 H169105 6.246 10.039 13.435 -0.5800 -0.0283 -0.7183 53014TIP3 H269106 6.130 10.132 13.409 -0.1353 0.7418 0.0056 53015TIP3 OH269107 7.662 5.377 14.324 0.1978 -0.1566 0.0733 53015TIP3 H169108 7.683 5.416 14.409 -0.8856 0.1039 0.2404 53015TIP3 H269109 7.729 5.310 14.311 -0.3456 -1.0924 1.7467 53016TIP3 OH269110 3.770 10.824 11.384 0.8268 -0.0279 -0.5308 53016TIP3 H169111 3.720 10.801 11.305 0.0527 -0.7137 0.1413 53016TIP3 H269112 3.717 10.790 11.456 0.1553 2.9005 0.4930 53017TIP3 OH269113 3.861 3.022 12.132 -0.4051 0.0148 0.2045 53017TIP3 H169114 3.887 3.073 12.209 -0.2790 0.6419 -0.2503 53017TIP3 H269115 3.933 2.961 12.119 0.4962 1.1975 -0.5600 53018TIP3 OH269116 2.064 7.980 9.908 0.1323 0.5085 0.3220 53018TIP3 H169117 2.092 8.041 9.840 0.8224 -0.4122 -0.2338 53018TIP3 H269118 2.135 7.917 9.915 -0.1073 0.3663 1.6360 53019TIP3 OH269119 9.357 11.196 10.975 -0.0510 0.4533 0.0296 53019TIP3 H169120 9.301 11.157 11.042 -0.5087 -1.4615 -1.3866 53019TIP3 H269121 9.368 11.127 10.909 0.8544 2.0594 -1.5999 53020TIP3 OH269122 7.221 2.681 10.457 0.0949 -0.6557 -0.0016 53020TIP3 H169123 7.278 2.640 10.391 1.8433 -0.6391 1.4307 53020TIP3 H269124 7.142 2.627 10.457 -0.1693 -0.4160 -2.3745 53021TIP3 OH269125 7.898 1.946 8.661 -0.4874 -0.0818 0.5135 53021TIP3 H169126 7.828 1.998 8.701 -0.2219 1.3955 -0.8448 53021TIP3 H269127 7.855 1.863 8.637 -2.3741 1.4468 -1.9673 53022TIP3 OH269128 6.306 9.323 14.211 -0.0208 0.1356 0.2416 53022TIP3 H169129 6.370 9.387 14.180 0.5535 -0.1149 0.9016 53022TIP3 H269130 6.300 9.338 14.305 0.4899 -1.1045 0.4873 53023TIP3 OH269131 10.421 0.939 8.764 0.3702 0.1375 -0.4905 53023TIP3 H169132 10.490 1.005 8.759 1.0050 -0.4235 0.5434 53023TIP3 H269133 10.464 0.862 8.799 -0.8553 -0.1234 0.5114 53024TIP3 OH269134 0.854 11.137 9.680 -0.4469 0.1190 -0.3400 53024TIP3 H169135 0.902 11.056 9.695 -1.3708 -0.3311 0.3457 53024TIP3 H269136 0.818 11.159 9.766 -0.2367 1.2355 -0.5337 53025TIP3 OH269137 0.981 10.496 13.265 0.3116 -0.3173 0.4121 53025TIP3 H169138 1.064 10.477 13.222 -0.6010 -0.2540 -1.4494 53025TIP3 H269139 0.969 10.424 13.327 0.1680 -2.2081 -1.6901 53026TIP3 OH269140 8.266 3.272 9.143 -0.1749 -0.1915 -0.4468 53026TIP3 H169141 8.310 3.339 9.092 0.5889 -0.5606 -0.2833 53026TIP3 H269142 8.176 3.273 9.111 0.2542 -0.3174 -1.7094 53027TIP3 OH269143 1.208 10.670 12.153 0.9381 -0.4190 0.1326 53027TIP3 H169144 1.183 10.729 12.224 0.2197 1.2404 -1.4293 53027TIP3 H269145 1.292 10.704 12.121 0.1504 0.2596 -1.2781 53028TIP3 OH269146 1.944 6.112 13.346 0.2124 0.1161 0.2292 53028TIP3 H169147 1.918 6.103 13.254 1.1745 -2.3612 0.1103 53028TIP3 H269148 1.864 6.139 13.391 -1.0692 -1.4965 -0.9476 53029TIP3 OH269149 6.966 2.819 14.278 0.0728 -0.0772 0.2792 53029TIP3 H169150 6.894 2.759 14.262 0.0342 -0.2062 0.9027 53029TIP3 H269151 7.019 2.777 14.346 0.7005 0.0449 -0.1212 53030TIP3 OH269152 1.276 5.084 9.419 -0.3774 0.1339 -0.6463 53030TIP3 H169153 1.275 5.043 9.332 1.4601 -0.9259 -0.2282 53030TIP3 H269154 1.368 5.082 9.445 -0.8732 0.5302 1.2833 53031TIP3 OH269155 5.606 2.520 9.109 0.1062 -0.3549 -0.2096 53031TIP3 H169156 5.586 2.610 9.082 0.8689 -0.1371 -0.0749 53031TIP3 H269157 5.693 2.526 9.150 -1.4746 -0.4447 3.4910 53032TIP3 OH269158 9.463 8.361 14.990 0.0062 0.0494 -0.2057 53032TIP3 H169159 9.426 8.273 14.997 0.5228 -0.1858 -0.3472 53032TIP3 H269160 9.485 8.384 15.081 0.7616 -0.3666 -0.2765 53033TIP3 OH269161 8.139 4.332 10.242 0.1157 0.0510 -0.3048 53033TIP3 H169162 8.222 4.284 10.248 1.2571 1.7687 -1.2711 53033TIP3 H269163 8.130 4.374 10.328 0.2694 -0.0954 -0.2153 53034TIP3 OH269164 9.559 3.016 8.342 -0.4704 0.4518 0.8753 53034TIP3 H169165 9.567 2.921 8.350 -2.1793 -0.3673 -3.6891 53034TIP3 H269166 9.649 3.047 8.332 0.0105 -1.3485 -1.2923 53035TIP3 OH269167 11.417 2.575 9.254 -0.0931 -0.4270 -0.0258 53035TIP3 H169168 11.375 2.645 9.205 -2.9397 -0.0758 2.5676 53035TIP3 H269169 11.507 2.606 9.270 -1.0324 2.3266 0.3696 53036TIP3 OH269170 4.628 9.568 13.570 0.6651 0.4909 -0.7216 53036TIP3 H169171 4.587 9.568 13.483 1.3134 0.0338 -1.0323 53036TIP3 H269172 4.708 9.620 13.558 -0.2311 2.1527 0.0963 53037TIP3 OH269173 7.475 2.782 9.477 -0.0976 0.2627 0.3292 53037TIP3 H169174 7.532 2.783 9.401 -1.1785 -0.0635 -0.5037 53037TIP3 H269175 7.440 2.693 9.479 1.3915 -0.3622 2.3630 53038TIP3 OH269176 1.671 0.125 13.131 -0.5769 0.7131 0.1363 53038TIP3 H169177 1.581 0.129 13.163 -0.7500 0.0547 -0.2419 53038TIP3 H269178 1.721 0.180 13.191 -1.1215 0.5787 0.7226 53039TIP3 OH269179 3.131 6.819 8.028 -0.2742 0.5455 0.1634 53039TIP3 H169180 3.093 6.774 7.952 0.0999 -1.0555 0.8823 53039TIP3 H269181 3.226 6.815 8.013 -0.0552 -1.5715 1.5844 53040TIP3 OH269182 8.781 1.253 9.297 0.3476 -0.5277 0.0961 53040TIP3 H169183 8.695 1.275 9.333 1.3003 -0.9473 2.8347 53040TIP3 H269184 8.834 1.331 9.310 0.7807 -0.7582 -0.2506 53041TIP3 OH269185 1.295 7.501 13.445 -0.0629 -0.4101 0.3238 53041TIP3 H169186 1.280 7.592 13.470 1.7635 -0.2071 0.8006 53041TIP3 H269187 1.311 7.456 13.527 0.2138 -0.9141 -0.0024 53042TIP3 OH269188 4.647 0.822 12.924 0.6440 0.6858 -0.3295 53042TIP3 H169189 4.718 0.845 12.863 -0.3686 -0.1231 -1.8975 53042TIP3 H269190 4.567 0.841 12.875 -0.2089 -0.9475 0.3547 53043TIP3 OH269191 1.814 0.428 12.447 -1.0282 0.2784 0.5558 53043TIP3 H169192 1.729 0.389 12.428 -0.0151 -1.6863 -0.2443 53043TIP3 H269193 1.811 0.447 12.541 -2.2669 0.0803 0.5703 53044TIP3 OH269194 2.856 5.097 14.448 0.4289 0.1523 -0.1728 53044TIP3 H169195 2.810 5.015 14.465 1.2152 -0.0981 0.8253 53044TIP3 H269196 2.792 5.152 14.403 -0.1451 -0.9621 -0.7569 53045TIP3 OH269197 5.723 1.894 11.446 -0.2680 -0.0504 0.6941 53045TIP3 H169198 5.672 1.868 11.370 -2.5424 -0.9347 2.4173 53045TIP3 H269199 5.755 1.812 11.483 0.7041 0.3593 0.8008 53046TIP3 OH269200 6.344 7.182 11.184 -0.0414 0.0866 0.1313 53046TIP3 H169201 6.435 7.176 11.154 -0.1023 0.1091 -0.0578 53046TIP3 H269202 6.297 7.222 11.111 -0.5746 -1.6730 -0.5364 53047TIP3 OH269203 9.916 0.768 12.501 0.7444 -0.3511 0.3560 53047TIP3 H169204 9.894 0.860 12.516 1.8505 0.3013 -1.6796 53047TIP3 H269205 9.832 0.724 12.493 0.1865 0.8045 -0.3627 53048TIP3 OH269206 2.085 4.048 10.699 0.2656 0.1342 0.1391 53048TIP3 H169207 2.054 4.129 10.658 -1.1094 -0.6042 -0.3497 53048TIP3 H269208 2.005 4.002 10.725 0.9887 -1.2972 -0.0582 53049TIP3 OH269209 3.373 8.416 10.272 -0.2662 -0.3703 -0.2062 53049TIP3 H169210 3.379 8.490 10.332 1.4052 0.5923 -1.4542 53049TIP3 H269211 3.301 8.439 10.213 -0.7264 -0.4599 0.3174 53050TIP3 OH269212 5.414 6.138 15.365 -0.2006 0.2030 -0.5874 53050TIP3 H169213 5.396 6.115 15.274 0.1347 -0.2703 -0.5377 53050TIP3 H269214 5.493 6.089 15.387 -1.0627 -0.7948 0.3894 53051TIP3 OH269215 2.771 2.502 10.030 0.8295 -0.1786 -0.2398 53051TIP3 H169216 2.688 2.474 9.990 2.0113 -3.2888 -0.8314 53051TIP3 H269217 2.834 2.500 9.958 2.4266 -3.0805 1.0702 53052TIP3 OH269218 4.262 5.556 9.582 -0.7831 0.1937 -0.4122 53052TIP3 H169219 4.221 5.470 9.584 -0.2214 -0.0601 0.5954 53052TIP3 H269220 4.300 5.562 9.494 -0.3188 -0.8397 -0.3020 53053TIP3 OH269221 1.317 5.732 8.421 -0.8085 -0.1538 0.2056 53053TIP3 H169222 1.237 5.778 8.397 -0.9463 -0.0503 0.8434 53053TIP3 H269223 1.380 5.801 8.441 -1.4249 -0.1820 2.5282 53054TIP3 OH269224 8.409 9.432 9.453 -0.2111 -0.1197 -0.1096 53054TIP3 H169225 8.479 9.497 9.453 0.3536 -0.7091 -0.9086 53054TIP3 H269226 8.385 9.423 9.360 -1.8522 0.5937 0.1979 53055TIP3 OH269227 9.068 11.527 12.195 0.2650 -0.0558 0.2564 53055TIP3 H169228 8.990 11.579 12.215 0.4995 0.2511 0.3855 53055TIP3 H269229 9.034 11.444 12.161 -0.1208 0.7562 -1.4324 53056TIP3 OH269230 5.683 5.188 14.885 0.3340 0.1517 0.6576 53056TIP3 H169231 5.735 5.268 14.882 0.7837 -0.1683 -0.7298 53056TIP3 H269232 5.600 5.211 14.844 0.3281 0.0102 0.5870 53057TIP3 OH269233 0.030 9.953 8.825 0.6832 0.3223 0.0538 53057TIP3 H169234 0.122 9.956 8.799 0.6120 -1.3493 -0.5149 53057TIP3 H269235 0.024 10.010 8.901 1.8207 1.8469 -0.9473 53058TIP3 OH269236 3.954 0.814 14.341 -0.2199 0.0126 0.4725 53058TIP3 H169237 3.970 0.815 14.435 0.1188 2.4180 0.4545 53058TIP3 H269238 3.859 0.809 14.333 -0.2209 -0.7525 0.9184 53059TIP3 OH269239 1.648 9.858 13.370 0.0229 0.0366 0.0596 53059TIP3 H169240 1.607 9.794 13.312 0.0409 -0.2962 0.4017 53059TIP3 H269241 1.580 9.922 13.388 0.2845 0.6407 -1.0395 53060TIP3 OH269242 1.752 4.817 13.696 0.5183 0.4086 -0.0535 53060TIP3 H169243 1.675 4.808 13.752 1.5033 -0.3070 1.2408 53060TIP3 H269244 1.758 4.733 13.650 1.6456 -0.3289 1.3736 53061TIP3 OH269245 2.381 9.122 15.070 -0.7072 0.1366 -0.0370 53061TIP3 H169246 2.389 9.200 15.125 1.7409 1.2788 -1.8046 53061TIP3 H269247 2.431 9.055 15.117 2.0517 1.3218 -1.0561 53062TIP3 OH269248 6.836 0.261 11.550 0.1288 -0.2469 0.0617 53062TIP3 H169249 6.903 0.323 11.581 0.0312 -1.2909 2.6383 53062TIP3 H269250 6.831 0.275 11.456 2.5274 1.2797 0.0934 53063TIP3 OH269251 3.434 8.714 8.318 0.2729 -0.0453 -0.5006 53063TIP3 H169252 3.388 8.649 8.266 1.6929 -1.3855 -0.1597 53063TIP3 H269253 3.506 8.743 8.261 0.8723 -0.3236 0.0942 53064TIP3 OH269254 10.456 1.938 13.806 -0.1678 0.0514 -0.3413 53064TIP3 H169255 10.424 1.973 13.723 -0.3434 2.5192 0.6605 53064TIP3 H269256 10.382 1.887 13.841 -0.3259 -0.4374 -1.3634 53065TIP3 OH269257 11.105 2.268 14.259 -0.5220 -0.0604 0.5034 53065TIP3 H169258 11.143 2.351 14.288 -0.1653 -0.0661 0.0610 53065TIP3 H269259 11.017 2.291 14.228 -0.7933 -0.0071 1.2928 53066TIP3 OH269260 4.012 5.233 7.573 0.1672 0.1448 0.6906 53066TIP3 H169261 4.065 5.214 7.650 -0.0767 -0.6257 0.6737 53066TIP3 H269262 4.016 5.329 7.564 1.3037 0.1278 0.8606 53067TIP3 OH269263 7.145 10.794 9.035 0.9029 0.0447 0.7849 53067TIP3 H169264 7.219 10.853 9.047 1.6592 -0.0379 -2.4353 53067TIP3 H269265 7.086 10.841 8.976 -0.1335 -1.0955 0.8601 53068TIP3 OH269266 10.232 8.326 10.958 0.9190 -0.1127 -0.3549 53068TIP3 H169267 10.209 8.283 11.041 0.7185 1.3226 0.3558 53068TIP3 H269268 10.289 8.263 10.914 -1.5985 -2.3450 -0.6745 53069TIP3 OH269269 4.986 9.986 7.816 0.1381 -0.2142 0.2869 53069TIP3 H169270 5.058 9.995 7.753 -0.7833 0.4008 -0.7024 53069TIP3 H269271 4.949 10.074 7.823 -2.1213 -0.9582 -1.1883 53070TIP3 OH269272 5.907 9.613 8.205 0.7122 -0.4034 -0.1259 53070TIP3 H169273 5.868 9.671 8.271 0.2123 -1.2883 0.3703 53070TIP3 H269274 5.992 9.589 8.242 -0.2085 -2.1735 1.0021 53071TIP3 OH269275 6.628 8.223 8.541 0.3985 0.4244 0.5083 53071TIP3 H169276 6.588 8.308 8.562 0.2268 0.1242 1.4449 53071TIP3 H269277 6.555 8.167 8.516 0.6413 0.8853 -1.3541 53072TIP3 OH269278 1.486 5.147 10.457 -0.2416 -0.2168 0.1780 53072TIP3 H169279 1.451 5.235 10.468 -2.4035 -0.8152 -1.1953 53072TIP3 H269280 1.559 5.157 10.397 0.4123 0.7675 1.0922 53073TIP3 OH269281 1.881 9.994 9.053 -0.0672 0.5798 -0.3454 53073TIP3 H169282 1.906 10.070 9.001 -2.5521 0.6696 -1.5656 53073TIP3 H269283 1.830 9.940 8.993 -0.3731 -0.8876 1.1619 53074TIP3 OH269284 9.050 2.613 7.805 -0.6651 0.3564 0.2131 53074TIP3 H169285 9.024 2.702 7.780 -1.8199 -0.4389 -1.6295 53074TIP3 H269286 9.031 2.560 7.728 1.6272 -1.2245 0.6290 53075TIP3 OH269287 4.304 2.121 8.123 0.4045 -0.0377 -0.1247 53075TIP3 H169288 4.262 2.057 8.067 1.5554 0.5332 -1.7090 53075TIP3 H269289 4.390 2.084 8.142 0.1364 -0.1041 1.0974 53076TIP3 OH269290 7.326 5.835 13.695 -0.4741 0.5118 -0.1553 53076TIP3 H169291 7.420 5.817 13.703 -0.6387 0.2504 1.4861 53076TIP3 H269292 7.320 5.903 13.628 0.9341 0.9475 0.1302 53077TIP3 OH269293 3.163 3.108 13.637 0.2633 0.2460 -0.0380 53077TIP3 H169294 3.103 3.173 13.600 -2.1449 -0.9054 1.5361 53077TIP3 H269295 3.229 3.095 13.569 -0.4645 2.6332 -1.3141 53078TIP3 OH269296 1.678 6.850 10.014 -0.2819 -0.2482 0.0591 53078TIP3 H169297 1.586 6.859 9.989 -0.1144 -1.0651 -0.9379 53078TIP3 H269298 1.695 6.756 10.009 1.6733 0.1106 -3.9079 53079TIP3 OH269299 3.158 4.889 9.138 0.2894 -0.4160 0.5050 53079TIP3 H169300 3.119 4.880 9.225 -1.3308 -1.8154 -0.3287 53079TIP3 H269301 3.086 4.913 9.081 1.2259 -0.0890 -0.5749 53080TIP3 OH269302 8.741 2.786 14.869 0.5297 0.0071 -0.6279 53080TIP3 H169303 8.647 2.793 14.852 0.4166 -1.7202 -0.9179 53080TIP3 H269304 8.755 2.839 14.948 -0.8496 -0.4042 -0.0810 53081TIP3 OH269305 1.696 2.230 12.163 -0.3233 -0.0617 0.3368 53081TIP3 H169306 1.786 2.253 12.188 -0.2148 -0.2082 0.0802 53081TIP3 H269307 1.706 2.164 12.095 -0.6132 0.7539 -0.5143 53082TIP3 OH269308 5.400 11.284 10.543 0.0797 0.2844 0.4404 53082TIP3 H169309 5.356 11.351 10.491 -1.0279 -0.6194 0.1427 53082TIP3 H269310 5.399 11.318 10.633 -1.0633 0.3992 0.4005 53083TIP3 OH269311 9.028 9.416 7.804 -0.2654 0.0981 -0.1266 53083TIP3 H169312 8.972 9.339 7.803 -1.1763 0.7417 -0.6451 53083TIP3 H269313 9.075 9.411 7.888 0.5668 -1.6090 -0.6592 53084TIP3 OH269314 8.043 5.780 10.604 -0.3789 0.2337 -0.2558 53084TIP3 H169315 8.034 5.801 10.697 -0.1315 -0.1896 -0.1304 53084TIP3 H269316 8.117 5.833 10.575 0.6126 -0.8453 0.1964 53085TIP3 OH269317 5.516 4.379 12.817 0.3572 -0.1538 -0.0516 53085TIP3 H169318 5.433 4.418 12.788 -0.1244 -0.2730 1.1227 53085TIP3 H269319 5.492 4.292 12.848 0.5782 0.4982 2.0872 53086TIP3 OH269320 1.258 1.065 12.115 0.0489 -0.0912 -0.3790 53086TIP3 H169321 1.165 1.058 12.135 0.1560 0.8402 0.5975 53086TIP3 H269322 1.293 0.977 12.127 -0.5496 -0.2589 0.1579 53087TIP3 OH269323 8.402 7.452 9.618 -0.1359 -0.1394 0.3573 53087TIP3 H169324 8.340 7.393 9.574 0.6284 0.0863 -1.1018 53087TIP3 H269325 8.401 7.531 9.564 0.9931 0.0764 0.6297 53088TIP3 OH269326 1.280 10.509 13.207 0.3479 -0.1313 -0.0857 53088TIP3 H169327 1.236 10.546 13.284 0.1653 -1.2780 0.3817 53088TIP3 H269328 1.367 10.549 13.208 0.3326 -0.1003 0.6917 53089TIP3 OH269329 2.005 0.223 13.074 0.2182 0.1762 -0.0546 53089TIP3 H169330 2.039 0.148 13.124 0.3849 -0.4056 -1.0235 53089TIP3 H269331 1.964 0.184 12.997 -2.3322 0.8760 0.8450 53090TIP3 OH269332 10.362 6.102 13.283 0.0202 0.5576 0.1335 53090TIP3 H169333 10.454 6.108 13.259 -0.1035 -0.0935 -0.5609 53090TIP3 H269334 10.328 6.032 13.227 -1.0478 1.2527 -0.1125 53091TIP3 OH269335 0.239 2.823 13.280 0.0241 -0.2774 0.9349 53091TIP3 H169336 0.317 2.774 13.254 0.2802 -0.2428 1.6163 53091TIP3 H269337 0.269 2.880 13.351 0.0190 1.7455 -0.6015 53092TIP3 OH269338 7.908 3.762 12.693 -0.3315 -0.5739 -0.3219 53092TIP3 H169339 7.957 3.778 12.773 0.5340 -0.3124 -0.8922 53092TIP3 H269340 7.902 3.666 12.688 1.0109 -0.6540 -0.7583 53093TIP3 OH269341 5.335 0.411 13.780 0.1551 0.0351 -0.2545 53093TIP3 H169342 5.387 0.472 13.831 1.1664 0.9963 -2.3239 53093TIP3 H269343 5.253 0.402 13.830 0.9326 1.1613 1.3190 53094TIP3 OH269344 5.682 2.162 10.524 -0.4807 -0.3989 -0.2254 53094TIP3 H169345 5.615 2.109 10.482 -1.9055 0.5707 0.7489 53094TIP3 H269346 5.716 2.218 10.454 1.1629 -2.5761 -1.3168 53095TIP3 OH269347 9.684 10.463 10.350 -0.7681 0.2811 0.5453 53095TIP3 H169348 9.665 10.386 10.404 0.1533 -0.1642 0.2531 53095TIP3 H269349 9.611 10.522 10.366 -2.8863 -1.6702 -1.1569 53096TIP3 OH269350 2.791 10.198 12.418 -0.1204 0.0264 -0.3177 53096TIP3 H169351 2.816 10.107 12.433 2.8410 1.1530 2.7981 53096TIP3 H269352 2.732 10.219 12.490 0.6112 0.9950 0.0295 53097TIP3 OH269353 6.244 9.645 9.813 -0.6303 0.5217 -0.4579 53097TIP3 H169354 6.267 9.703 9.885 -0.2131 -0.1639 -0.0255 53097TIP3 H269355 6.149 9.635 9.819 -0.5328 0.0114 0.3621 53098TIP3 OH269356 7.041 6.612 15.532 0.3444 -0.1327 0.1609 53098TIP3 H169357 6.973 6.627 15.467 0.9204 -0.5499 -0.5449 53098TIP3 H269358 7.010 6.659 15.610 -1.5813 -1.6741 0.4148 53099TIP3 OH269359 6.444 0.829 15.002 -0.0330 0.2241 0.4965 53099TIP3 H169360 6.389 0.817 15.080 -0.7971 -0.3345 -0.1122 53099TIP3 H269361 6.531 0.848 15.037 -1.2136 5.0852 1.6160 53100TIP3 OH269362 9.195 10.332 12.955 0.5871 -0.3029 -0.5267 53100TIP3 H169363 9.226 10.244 12.979 0.8263 -0.0668 0.0636 53100TIP3 H269364 9.275 10.385 12.950 0.2564 0.6003 2.2085 53101TIP3 OH269365 10.643 10.188 7.944 0.3487 0.0892 0.2051 53101TIP3 H169366 10.574 10.220 7.886 -1.3990 1.4676 2.8572 53101TIP3 H269367 10.718 10.245 7.925 -0.6316 1.4349 0.2146 53102TIP3 OH269368 10.332 3.483 13.038 0.8151 -0.5663 0.1199 53102TIP3 H169369 10.265 3.475 13.105 1.6222 -1.2142 0.8886 53102TIP3 H269370 10.386 3.404 13.049 0.9048 -0.7377 -1.3640 53103TIP3 OH269371 0.573 2.744 8.019 -0.1703 0.3158 0.0683 53103TIP3 H169372 0.627 2.691 7.961 1.0630 0.3977 1.0836 53103TIP3 H269373 0.483 2.721 7.997 0.3131 -1.5983 -0.0523 53104TIP3 OH269374 2.378 7.007 15.122 -0.3555 0.1565 -0.0607 53104TIP3 H169375 2.360 6.913 15.109 2.4673 -0.4222 -0.4511 53104TIP3 H269376 2.457 7.023 15.071 -1.8680 3.2956 -1.7278 53105TIP3 OH269377 11.500 6.432 9.857 0.1800 0.4258 -0.2848 53105TIP3 H169378 11.487 6.456 9.948 0.0945 -0.2598 -0.1128 53105TIP3 H269379 11.438 6.362 9.841 1.7034 -1.0025 -0.2228 53106TIP3 OH269380 3.087 4.715 11.867 0.1213 -0.1069 0.5107 53106TIP3 H169381 3.101 4.765 11.947 -1.2207 -2.6364 2.4594 53106TIP3 H269382 3.124 4.629 11.886 -0.8182 -0.9766 -1.3650 53107TIP3 OH269383 0.204 1.060 9.149 -0.3430 0.4283 0.0508 53107TIP3 H169384 0.175 1.028 9.064 -0.7054 -0.6375 0.5596 53107TIP3 H269385 0.278 1.118 9.129 -0.2986 0.0405 -0.9638 53108TIP3 OH269386 0.898 11.109 13.427 0.1381 -0.1814 -0.5459 53108TIP3 H169387 0.820 11.062 13.459 -0.0142 -0.4110 -1.2347 53108TIP3 H269388 0.970 11.047 13.438 0.1403 -0.1452 -0.3530 53109TIP3 OH269389 9.962 1.260 14.432 -0.0844 -0.0931 0.4576 53109TIP3 H169390 10.053 1.281 14.455 0.5634 -0.9838 -1.0980 53109TIP3 H269391 9.909 1.314 14.491 1.4473 0.5307 1.3286 53110TIP3 OH269392 11.366 2.169 9.333 -0.3706 0.3439 0.1131 53110TIP3 H169393 11.341 2.078 9.312 -1.2404 0.4509 0.6124 53110TIP3 H269394 11.405 2.163 9.420 -1.4117 0.5717 0.6190 53111TIP3 OH269395 10.742 9.732 10.787 0.5329 0.3113 -0.4861 53111TIP3 H169396 10.806 9.794 10.821 -1.2351 1.0105 1.8720 53111TIP3 H269397 10.747 9.742 10.692 2.0580 2.2422 -0.2654 53112TIP3 OH269398 7.957 2.954 10.588 -0.1436 -0.0400 1.0926 53112TIP3 H169399 8.052 2.957 10.579 -0.3017 0.8748 -0.5894 53112TIP3 H269400 7.941 2.883 10.651 1.7372 1.3793 3.3200 53113TIP3 OH269401 1.226 2.243 8.383 -0.1442 -0.3275 0.7601 53113TIP3 H169402 1.228 2.261 8.477 1.2103 1.0983 0.4872 53113TIP3 H269403 1.154 2.295 8.350 -0.5190 -0.7047 0.9657 53114TIP3 OH269404 2.975 11.126 11.779 -0.1076 -0.5515 -0.2416 53114TIP3 H169405 3.048 11.187 11.772 -0.5252 0.0314 0.3190 53114TIP3 H269406 2.976 11.096 11.870 -0.6259 -0.4554 -0.1985 53115TIP3 OH269407 4.587 7.503 11.423 0.2139 0.2847 -0.3208 53115TIP3 H169408 4.581 7.511 11.519 1.0115 -0.3200 -0.2117 53115TIP3 H269409 4.676 7.530 11.402 0.3591 -0.5126 -0.7828 53116TIP3 OH269410 5.843 11.112 12.364 -0.2963 -0.0625 0.1567 53116TIP3 H169411 5.829 11.038 12.305 -0.0622 0.8846 -1.1377 53116TIP3 H269412 5.862 11.072 12.449 -1.3412 -1.4591 -0.2336 53117TIP3 OH269413 0.661 1.262 13.391 0.2145 -0.0203 -0.2678 53117TIP3 H169414 0.575 1.239 13.426 -1.1932 2.3086 -1.9721 53117TIP3 H269415 0.702 1.178 13.371 -1.2575 -1.2141 1.4205 53118TIP3 OH269416 3.495 9.339 9.797 -0.5876 0.4041 0.1223 53118TIP3 H169417 3.541 9.419 9.772 0.6289 -0.4067 -0.3193 53118TIP3 H269418 3.507 9.280 9.722 0.7923 -1.1137 1.4587 53119TIP3 OH269419 4.909 8.763 12.595 -0.3460 -0.0005 -0.3472 53119TIP3 H169420 4.948 8.746 12.510 1.5437 0.3040 0.4052 53119TIP3 H269421 4.959 8.837 12.630 -1.7238 0.5121 0.6277 53120TIP3 OH269422 8.001 5.166 14.543 -0.1235 0.1897 -0.2200 53120TIP3 H169423 7.937 5.178 14.472 0.0205 2.2507 -0.0614 53120TIP3 H269424 8.044 5.251 14.550 0.6932 -0.3470 1.5548 53121TIP3 OH269425 5.619 1.134 13.022 -0.2472 -0.1181 0.0500 53121TIP3 H169426 5.684 1.076 12.983 0.6614 -0.1111 1.4776 53121TIP3 H269427 5.586 1.085 13.098 -0.2482 0.7905 0.6560 53122TIP3 OH269428 9.019 8.293 11.018 0.0049 0.1962 -0.9460 53122TIP3 H169429 9.095 8.300 11.075 0.5320 -0.5665 -1.5349 53122TIP3 H269430 9.032 8.212 10.969 -1.9483 -0.7832 0.0308 53123TIP3 OH269431 6.227 6.182 14.474 0.2921 0.2598 -0.3424 53123TIP3 H169432 6.168 6.254 14.451 -1.5123 -0.9308 0.2859 53123TIP3 H269433 6.243 6.136 14.392 -0.9003 -0.2503 -0.3175 53124TIP3 OH269434 8.030 9.387 9.986 -0.5371 0.0556 -0.7612 53124TIP3 H169435 8.002 9.405 10.076 1.2963 0.0991 -0.1640 53124TIP3 H269436 8.033 9.292 9.980 -0.4544 0.0543 -0.7042 53125TIP3 OH269437 1.107 3.436 8.962 -0.0745 -0.0392 0.2105 53125TIP3 H169438 1.095 3.490 8.884 0.2082 1.1883 0.9788 53125TIP3 H269439 1.019 3.428 8.999 -0.4231 -1.6932 -0.8735 53126TIP3 OH269440 6.510 8.380 14.804 0.0658 -0.3069 -0.3201 53126TIP3 H169441 6.484 8.409 14.716 0.3964 2.6268 0.4518 53126TIP3 H269442 6.584 8.437 14.827 2.3470 -3.3318 0.5435 53127TIP3 OH269443 8.113 8.313 12.457 0.2421 -0.2372 0.0151 53127TIP3 H169444 8.052 8.372 12.502 -0.8368 -2.3432 1.4698 53127TIP3 H269445 8.198 8.334 12.494 -0.6939 -2.3905 3.8476 53128TIP3 OH269446 6.586 6.218 9.920 -0.5343 0.2537 -0.4587 53128TIP3 H169447 6.583 6.250 9.830 -0.8760 1.4253 -0.0522 53128TIP3 H269448 6.645 6.279 9.965 -0.1904 -0.4512 0.0604 53129TIP3 OH269449 6.685 2.864 11.395 0.3236 -0.2494 0.0716 53129TIP3 H169450 6.609 2.909 11.433 -0.5687 -0.4851 -1.3805 53129TIP3 H269451 6.760 2.912 11.429 -0.5546 1.4654 -0.2898 53130TIP3 OH269452 7.360 5.653 12.822 0.1277 0.0800 -0.1545 53130TIP3 H169453 7.291 5.685 12.881 -0.0524 0.2408 -0.4511 53130TIP3 H269454 7.435 5.639 12.879 -0.1759 -0.1873 0.1935 53131TIP3 OH269455 3.258 9.196 13.756 0.1654 0.2372 0.1171 53131TIP3 H169456 3.265 9.281 13.713 -2.5593 0.7012 0.3968 53131TIP3 H269457 3.226 9.216 13.844 -0.2014 -1.0536 0.2986 53132TIP3 OH269458 11.105 4.432 11.052 0.0305 -0.4626 0.1448 53132TIP3 H169459 11.123 4.517 11.093 0.5195 -0.1658 -0.6788 53132TIP3 H269460 11.188 4.384 11.057 0.5311 0.1330 -1.8019 53133TIP3 OH269461 8.009 7.557 10.475 -0.2510 -0.4570 -0.1717 53133TIP3 H169462 7.947 7.484 10.470 -0.0896 -0.6968 1.1039 53133TIP3 H269463 7.969 7.625 10.420 -1.1494 -0.9610 -0.1680 53134TIP3 OH269464 9.863 9.048 9.719 -0.0951 -0.2417 -0.2147 53134TIP3 H169465 9.867 9.104 9.796 -0.1098 0.5222 -0.7660 53134TIP3 H269466 9.821 8.967 9.751 -1.9094 0.7939 0.1356 53135TIP3 OH269467 1.301 3.144 11.421 -0.5848 0.3781 0.4087 53135TIP3 H169468 1.385 3.127 11.380 -0.3043 0.8881 0.7598 53135TIP3 H269469 1.322 3.174 11.509 -1.1899 -0.9625 1.0388 53136TIP3 OH269470 11.301 0.230 13.375 0.5146 0.2327 0.1162 53136TIP3 H169471 11.301 0.272 13.288 -0.0964 1.1891 0.5541 53136TIP3 H269472 11.318 0.302 13.436 2.3644 -0.6541 0.7237 53137TIP3 OH269473 11.126 10.956 12.781 -0.0939 -0.2317 -0.0140 53137TIP3 H169474 11.199 10.965 12.720 -0.8741 -1.8347 -1.2719 53137TIP3 H269475 11.127 11.037 12.832 2.3041 -0.0468 -0.2301 53138TIP3 OH269476 5.223 3.310 8.800 0.6576 -0.1309 -0.3607 53138TIP3 H169477 5.171 3.324 8.720 1.8894 0.3375 -1.1136 53138TIP3 H269478 5.209 3.390 8.851 1.2670 0.3565 -0.9377 53139TIP3 OH269479 10.666 11.559 13.624 -0.0111 0.1010 0.1947 53139TIP3 H169480 10.655 11.482 13.680 -0.9878 0.8335 1.0488 53139TIP3 H269481 10.748 11.598 13.653 0.3697 -0.4714 -0.0827 53140TIP3 OH269482 7.935 3.680 11.254 -0.6683 0.0578 0.2336 53140TIP3 H169483 7.937 3.592 11.217 0.6007 -0.1180 0.6911 53140TIP3 H269484 7.944 3.667 11.348 -0.1689 0.6919 0.2763 53141TIP3 OH269485 10.243 11.290 10.724 0.2168 -0.9113 0.4334 53141TIP3 H169486 10.179 11.360 10.710 0.8416 -0.2078 1.0561 53141TIP3 H269487 10.218 11.223 10.660 1.8054 1.3791 -2.9323 53142TIP3 OH269488 4.498 0.372 13.385 0.4702 -0.2029 -0.0691 53142TIP3 H169489 4.507 0.302 13.320 0.4312 -0.8596 0.6206 53142TIP3 H269490 4.404 0.376 13.402 0.4772 -0.0087 -0.0821 53143TIP3 OH269491 2.269 11.414 10.043 -0.0284 0.0159 -0.1035 53143TIP3 H169492 2.306 11.328 10.063 -1.2131 -0.5263 -0.1314 53143TIP3 H269493 2.214 11.435 10.119 0.1261 0.6755 -0.1704 53144TIP3 OH269494 5.576 5.978 16.108 0.7113 0.0531 -0.1039 53144TIP3 H169495 5.495 5.943 16.071 0.0921 1.8324 -0.5401 53144TIP3 H269496 5.622 6.016 16.033 0.1756 2.3187 0.6296 53145TIP3 OH269497 10.256 8.233 11.658 0.9235 -0.1739 -0.0742 53145TIP3 H169498 10.180 8.176 11.651 0.7998 0.1068 -1.2365 53145TIP3 H269499 10.305 8.199 11.733 0.7904 -1.7362 -0.6691 53146TIP3 OH269500 5.386 8.881 13.982 0.0892 0.5951 -0.0794 53146TIP3 H169501 5.476 8.905 14.003 0.3327 0.0234 -0.4327 53146TIP3 H269502 5.376 8.905 13.889 0.8967 -2.1286 -0.9729 53147TIP3 OH269503 4.830 2.761 10.821 -0.3003 -0.5061 -0.6560 53147TIP3 H169504 4.915 2.775 10.779 -0.4416 0.4116 -0.6642 53147TIP3 H269505 4.833 2.814 10.901 -0.4252 -1.4185 -0.0256 53148TIP3 OH269506 11.502 9.222 14.470 -0.1587 -0.6243 -0.7186 53148TIP3 H169507 11.560 9.152 14.440 -0.0552 -0.4849 -0.8455 53148TIP3 H269508 11.437 9.232 14.400 0.7592 0.4859 -1.4467 53149TIP3 OH269509 7.916 0.964 14.506 0.2476 0.0665 -0.0254 53149TIP3 H169510 7.954 0.987 14.590 -1.0055 0.2492 0.5199 53149TIP3 H269511 7.979 0.904 14.467 0.5730 -0.5043 1.3149 53150TIP3 OH269512 5.568 1.976 7.168 0.1091 0.1845 0.5200 53150TIP3 H169513 5.487 1.996 7.216 -0.6088 0.0362 -0.5970 53150TIP3 H269514 5.622 2.054 7.179 -0.3475 0.4464 0.9415 53151TIP3 OH269515 6.825 5.917 10.599 -0.5794 -0.4940 0.4162 53151TIP3 H169516 6.840 5.881 10.686 0.4687 -0.7186 0.1538 53151TIP3 H269517 6.910 5.913 10.556 -0.5788 1.5947 0.1071 53152TIP3 OH269518 0.100 3.876 12.645 -0.9836 -0.2125 -0.2941 53152TIP3 H169519 0.072 3.798 12.691 -1.1125 -0.0825 -0.1517 53152TIP3 H269520 0.151 3.844 12.570 -0.3467 -0.4101 0.2169 53153TIP3 OH269521 5.197 4.726 13.763 0.2505 -0.7493 -0.3664 53153TIP3 H169522 5.261 4.758 13.699 0.3885 -1.5588 -0.6464 53153TIP3 H269523 5.228 4.759 13.847 0.6232 -0.5152 -0.5937 53154TIP3 OH269524 9.552 10.880 11.844 0.2823 -0.1644 0.5199 53154TIP3 H169525 9.589 10.914 11.762 -0.9729 0.7136 0.2812 53154TIP3 H269526 9.494 10.950 11.874 -0.4470 -1.1096 1.3507 53155TIP3 OH269527 3.051 4.180 9.611 0.5780 -0.6902 -0.0981 53155TIP3 H169528 3.008 4.095 9.611 1.2243 -1.0245 -0.4227 53155TIP3 H269529 2.980 4.243 9.626 0.1227 -1.2942 0.3182 53156TIP3 OH269530 2.330 7.501 14.439 0.1640 -0.3052 0.0042 53156TIP3 H169531 2.415 7.546 14.436 -0.3365 0.6188 -0.6772 53156TIP3 H269532 2.297 7.507 14.349 -0.0028 -1.8931 -0.0684 53157TIP3 OH269533 7.335 4.875 11.802 -0.1166 -0.6009 -0.3832 53157TIP3 H169534 7.343 4.853 11.709 0.7497 0.6557 -0.6309 53157TIP3 H269535 7.409 4.830 11.844 -1.0073 -1.8949 -0.1253 53158TIP3 OH269536 3.571 10.687 13.102 -0.2790 0.5611 -0.3330 53158TIP3 H169537 3.483 10.677 13.139 -0.1009 -0.6034 -0.1807 53158TIP3 H269538 3.622 10.727 13.172 0.1077 -1.8081 0.8472 53159TIP3 OH269539 0.101 11.307 9.201 0.1174 0.1743 -0.5103 53159TIP3 H169540 0.113 11.394 9.238 2.6441 -0.8678 1.4249 53159TIP3 H269541 0.088 11.250 9.278 -1.5828 -1.1932 -1.7217 53160TIP3 OH269542 8.085 3.124 13.328 0.0024 0.4854 -0.5266 53160TIP3 H169543 8.051 3.036 13.345 -0.2872 0.9114 1.3191 53160TIP3 H269544 8.178 3.119 13.348 -0.3657 1.0240 1.6317 53161TIP3 OH269545 3.473 4.571 13.638 0.1790 -0.0576 0.1065 53161TIP3 H169546 3.442 4.660 13.653 -1.2875 -0.0227 -2.5600 53161TIP3 H269547 3.399 4.515 13.663 2.0572 -0.9302 4.6690 53162TIP3 OH269548 1.083 6.877 8.810 -0.3643 0.1980 -0.1223 53162TIP3 H169549 1.140 6.801 8.816 0.2268 0.4997 -1.6348 53162TIP3 H269550 1.117 6.938 8.876 -0.1774 -0.3989 0.3466 53163TIP3 OH269551 1.467 0.330 11.565 -0.2918 0.1508 -0.2824 53163TIP3 H169552 1.534 0.390 11.529 0.5006 0.3755 1.4642 53163TIP3 H269553 1.421 0.297 11.488 1.4040 0.5035 -1.5107 53164TIP3 OH269554 0.784 4.308 11.729 -0.0487 -0.3218 -0.2020 53164TIP3 H169555 0.741 4.222 11.732 -1.6309 0.3867 3.6286 53164TIP3 H269556 0.874 4.291 11.758 -0.6769 -0.6249 1.6919 53165TIP3 OH269557 0.998 4.353 13.389 0.7757 -0.3240 0.1974 53165TIP3 H169558 1.001 4.447 13.374 -1.0166 -0.3697 -0.6917 53165TIP3 H269559 1.087 4.322 13.372 1.5755 1.2794 1.2285 53166TIP3 OH269560 1.177 0.687 10.798 0.1309 0.4817 -0.1183 53166TIP3 H169561 1.169 0.686 10.703 -1.4933 -1.8631 -0.0569 53166TIP3 H269562 1.271 0.683 10.814 0.3888 -1.6406 -1.7187 53167TIP3 OH269563 10.920 3.344 12.290 0.3232 0.6327 -0.3624 53167TIP3 H169564 10.849 3.390 12.336 1.6132 2.3582 0.0443 53167TIP3 H269565 10.888 3.334 12.200 -1.8766 -1.9716 0.5805 53168TIP3 OH269566 4.108 3.597 14.704 0.0001 0.3618 -0.1459 53168TIP3 H169567 4.195 3.573 14.671 0.3333 0.2579 0.7568 53168TIP3 H269568 4.074 3.660 14.640 0.9598 0.7966 -0.2503 53169TIP3 OH269569 0.452 1.897 14.602 0.4715 0.5065 0.0311 53169TIP3 H169570 0.474 1.928 14.690 -1.8668 -0.6616 1.1374 53169TIP3 H269571 0.396 1.966 14.566 0.3235 0.3778 0.0124 53170TIP3 OH269572 10.151 10.756 13.804 -0.4475 -0.7036 -0.1862 53170TIP3 H169573 10.198 10.675 13.786 -1.7166 -1.2713 -1.1926 53170TIP3 H269574 10.083 10.731 13.867 2.0232 0.6299 3.2480 53171TIP3 OH269575 3.346 6.210 12.118 0.0590 -0.3955 0.5664 53171TIP3 H169576 3.359 6.236 12.209 -0.2958 0.2240 0.4415 53171TIP3 H269577 3.430 6.170 12.092 0.7671 1.0048 0.6287 53172TIP3 OH269578 8.469 10.818 10.875 -0.5077 0.0233 0.0419 53172TIP3 H169579 8.494 10.775 10.793 -0.7455 1.5545 -0.8568 53172TIP3 H269580 8.547 10.865 10.902 -1.1322 1.5386 -0.6545 53173TIP3 OH269581 6.530 5.726 13.637 0.1296 0.3589 0.0252 53173TIP3 H169582 6.570 5.677 13.566 2.5546 1.7902 0.2637 53173TIP3 H269583 6.589 5.801 13.650 0.3396 -0.2644 4.0847 53174TIP3 OH269584 0.591 10.399 9.276 -0.0656 0.0592 0.0943 53174TIP3 H169585 0.568 10.443 9.358 0.2708 -0.7675 0.6479 53174TIP3 H269586 0.595 10.469 9.211 -1.1745 0.6223 0.6062 53175TIP3 OH269587 1.353 1.295 7.896 0.0603 -0.1469 0.6092 53175TIP3 H169588 1.328 1.366 7.955 0.8288 0.7809 -0.1487 53175TIP3 H269589 1.427 1.252 7.940 0.0556 -0.0280 0.7335 53176TIP3 OH269590 3.076 4.522 13.350 -0.8077 0.6301 0.2341 53176TIP3 H169591 3.098 4.504 13.258 -2.0595 -2.2719 0.3831 53176TIP3 H269592 2.982 4.542 13.348 -0.8305 0.5922 0.8746 53177TIP3 OH269593 7.546 6.612 13.644 0.3929 0.1398 -0.1762 53177TIP3 H169594 7.512 6.632 13.731 1.8626 -1.0062 0.6929 53177TIP3 H269595 7.534 6.694 13.595 0.8903 1.2916 1.5288 53178TIP3 OH269596 5.803 2.341 11.496 0.5554 -0.3494 0.0520 53178TIP3 H169597 5.856 2.358 11.418 1.6578 -1.3764 0.5529 53178TIP3 H269598 5.726 2.294 11.462 -0.3991 1.6906 -0.7566 53179TIP3 OH269599 3.251 5.614 11.826 0.2072 0.7167 0.1412 53179TIP3 H169600 3.288 5.536 11.868 3.7586 1.0593 -1.9559 53179TIP3 H269601 3.163 5.620 11.861 0.5882 -2.8531 2.2198 53180TIP3 OH269602 4.445 10.315 8.795 0.4003 0.2936 0.1411 53180TIP3 H169603 4.529 10.272 8.780 -0.6572 -1.2828 -1.7368 53180TIP3 H269604 4.448 10.393 8.741 1.1551 1.0390 1.2017 53181TIP3 OH269605 11.005 0.723 10.558 -0.1277 -0.0194 0.5814 53181TIP3 H169606 10.980 0.798 10.612 0.5568 1.2958 -0.8317 53181TIP3 H269607 11.091 0.697 10.593 -0.3335 -0.1093 1.0316 53182TIP3 OH269608 6.262 6.911 13.438 0.0503 -0.2429 0.3435 53182TIP3 H169609 6.220 6.996 13.430 -0.3338 -0.3925 0.7148 53182TIP3 H269610 6.349 6.930 13.473 -1.0381 -0.1824 3.2902 53183TIP3 OH269611 2.144 8.039 8.459 0.3710 -0.2485 -0.2392 53183TIP3 H169612 2.206 7.966 8.464 0.6873 -0.0899 -1.5514 53183TIP3 H269613 2.107 8.034 8.371 0.1758 0.9891 -0.2525 53184TIP3 OH269614 7.297 0.571 10.632 -0.5766 0.4303 0.1732 53184TIP3 H169615 7.243 0.530 10.564 0.7452 -2.2863 0.6079 53184TIP3 H269616 7.325 0.654 10.593 -1.5740 -0.0689 -1.7468 53185TIP3 OH269617 2.948 1.998 10.033 0.3033 0.1097 -0.3575 53185TIP3 H169618 2.908 1.912 10.023 -1.2264 0.6577 0.7443 53185TIP3 H269619 2.906 2.053 9.966 0.4849 0.2750 -0.3401 53186TIP3 OH269620 0.231 0.261 9.821 -0.3763 -0.5818 0.2850 53186TIP3 H169621 0.221 0.259 9.916 0.5616 -0.5573 0.3902 53186TIP3 H269622 0.325 0.254 9.807 -0.5534 -1.2815 -0.6650 53187TIP3 OH269623 11.245 3.780 13.204 0.3321 0.0723 0.2771 53187TIP3 H169624 11.301 3.718 13.157 0.4397 -0.3037 0.8816 53187TIP3 H269625 11.257 3.863 13.158 1.9905 0.1925 0.8612 53188TIP3 OH269626 1.142 10.968 10.899 -0.4136 -0.2394 -0.1502 53188TIP3 H169627 1.125 11.056 10.866 -1.3007 -0.0014 0.8703 53188TIP3 H269628 1.147 10.913 10.820 1.4539 0.8996 -0.8652 53189TIP3 OH269629 4.445 2.497 11.974 -0.4878 0.4467 -0.5187 53189TIP3 H169630 4.403 2.580 11.996 1.5090 1.1272 1.0603 53189TIP3 H269631 4.467 2.458 12.058 -0.0520 -0.9714 -1.2569 53190TIP3 OH269632 10.349 3.503 12.643 -0.6488 0.8771 -0.0894 53190TIP3 H169633 10.364 3.436 12.710 -1.4897 -0.1219 -0.8625 53190TIP3 H269634 10.359 3.586 12.689 -1.8592 0.2224 1.4305 53191TIP3 OH269635 8.420 4.915 11.460 0.4110 -0.4589 0.1099 53191TIP3 H169636 8.434 4.828 11.497 0.3312 -0.4020 0.2752 53191TIP3 H269637 8.476 4.972 11.512 -0.1482 -0.2867 0.5405 53192TIP3 OH269638 9.599 1.540 14.505 -0.4741 0.1032 0.6383 53192TIP3 H169639 9.562 1.525 14.592 0.6379 0.8724 1.2552 53192TIP3 H269640 9.534 1.502 14.445 -0.5572 -1.8164 1.8477 53193TIP3 OH269641 9.668 6.334 9.250 0.1375 0.6743 0.1667 53193TIP3 H169642 9.583 6.327 9.291 0.3351 -0.7296 0.3896 53193TIP3 H269643 9.730 6.299 9.314 0.7027 0.3545 -0.5279 53194TIP3 OH269644 6.118 3.197 10.603 -0.3938 0.4391 0.3524 53194TIP3 H169645 6.162 3.214 10.686 0.1118 -3.3956 1.0805 53194TIP3 H269646 6.185 3.212 10.536 0.0767 0.7824 0.8947 53195TIP3 OH269647 10.883 3.468 9.907 -0.2764 -0.3976 -0.5650 53195TIP3 H169648 10.917 3.391 9.952 0.8771 -0.2605 -1.1650 53195TIP3 H269649 10.826 3.433 9.839 -2.3214 -0.5999 1.1461 53196TIP3 OH269650 8.552 3.278 15.005 0.1559 0.7848 1.0836 53196TIP3 H169651 8.643 3.276 14.975 -0.4289 0.4713 -0.8696 53196TIP3 H269652 8.534 3.189 15.034 0.1028 0.4667 0.1327 53197TIP3 OH269653 7.088 1.290 12.416 0.0269 0.2953 -0.3109 53197TIP3 H169654 7.181 1.302 12.397 -0.3297 1.7056 -1.3782 53197TIP3 H269655 7.043 1.326 12.340 -1.4025 -0.6966 0.0177 53198TIP3 OH269656 9.001 5.966 13.796 -0.1984 -0.5999 -0.3135 53198TIP3 H169657 9.061 5.912 13.848 2.0806 1.2464 -0.8753 53198TIP3 H269658 8.967 5.906 13.730 -1.6868 -2.5324 2.0351 53199TIP3 OH269659 8.131 3.217 10.030 0.0537 0.1333 -0.0618 53199TIP3 H169660 8.224 3.197 10.015 0.0772 0.9267 -1.1659 53199TIP3 H269661 8.094 3.136 10.063 0.8037 -0.7235 -1.2399 53200TIP3 OH269662 3.853 9.797 13.028 0.0868 0.3025 0.0197 53200TIP3 H169663 3.907 9.735 13.077 0.6637 -0.1750 -1.1998 53200TIP3 H269664 3.777 9.812 13.085 -0.7612 -2.5574 -0.1677 53201TIP3 OH269665 11.012 2.877 9.459 -0.7896 0.1156 -0.1925 53201TIP3 H169666 11.023 2.803 9.519 0.6747 0.6338 0.2335 53201TIP3 H269667 11.060 2.851 9.380 -0.4245 0.5289 -0.1095 53202TIP3 OH269668 3.563 0.539 13.310 0.1826 -0.1863 -0.2203 53202TIP3 H169669 3.529 0.519 13.397 0.2929 -0.7377 -0.2961 53202TIP3 H269670 3.540 0.462 13.258 1.8148 -0.7195 -0.1929 53203TIP3 OH269671 1.899 8.110 10.326 -0.1228 0.3562 -0.7420 53203TIP3 H169672 1.970 8.170 10.347 0.4129 -0.4983 -0.0300 53203TIP3 H269673 1.825 8.141 10.377 -0.0168 0.7497 -0.8262 53204TIP3 OH269674 0.144 5.591 9.279 0.6986 0.1024 -0.5177 53204TIP3 H169675 0.069 5.544 9.244 1.2426 -1.6452 0.5808 53204TIP3 H269676 0.147 5.672 9.228 -2.6554 0.8494 0.2683 53205TIP3 OH269677 7.030 2.480 10.772 0.1181 -0.0947 0.1729 53205TIP3 H169678 7.030 2.468 10.677 -0.2719 0.6820 0.0640 53205TIP3 H269679 6.938 2.484 10.796 0.2168 0.1515 0.5229 53206TIP3 OH269680 1.872 0.856 13.553 0.3361 -0.6448 -0.4896 53206TIP3 H169681 1.825 0.850 13.636 1.1105 -1.6708 -0.0876 53206TIP3 H269682 1.879 0.765 13.524 0.0975 -0.3002 -1.6821 53207TIP3 OH269683 2.836 3.426 12.057 -0.2403 0.2978 0.0342 53207TIP3 H169684 2.778 3.357 12.088 0.7624 -1.1514 -1.1383 53207TIP3 H269685 2.888 3.384 11.988 3.4836 0.9061 2.1637 53208TIP3 OH269686 7.652 2.456 10.896 -0.3824 -0.0182 -0.3229 53208TIP3 H169687 7.650 2.527 10.960 0.3118 1.1752 -1.5713 53208TIP3 H269688 7.566 2.416 10.902 -1.9282 2.8370 -1.6492 53209TIP3 OH269689 10.130 3.615 12.877 0.3252 -0.5252 -0.7432 53209TIP3 H169690 10.149 3.694 12.826 1.8727 1.6287 2.7916 53209TIP3 H269691 10.208 3.600 12.929 -0.2703 -3.9792 -0.5748 53210TIP3 OH269692 10.904 3.707 13.567 0.8452 0.4925 0.1375 53210TIP3 H169693 10.954 3.743 13.493 0.6205 2.4795 0.8975 53210TIP3 H269694 10.826 3.670 13.527 1.8076 -0.5855 -0.8325 53211TIP3 OH269695 9.962 0.627 11.139 -0.0010 -0.0939 0.1265 53211TIP3 H169696 9.978 0.588 11.224 -1.2554 -0.9215 0.0145 53211TIP3 H269697 9.900 0.567 11.096 -0.0942 0.7705 -1.0069 53212TIP3 OH269698 11.146 4.815 12.674 -0.1183 0.6553 0.6854 53212TIP3 H169699 11.072 4.831 12.616 0.0171 -0.3654 0.2174 53212TIP3 H269700 11.113 4.834 12.762 -0.8243 0.5498 0.4460 53213TIP3 OH269701 7.394 3.041 14.600 -0.4586 0.8351 -0.4381 53213TIP3 H169702 7.355 2.975 14.543 1.2289 -0.3579 -0.2661 53213TIP3 H269703 7.430 3.106 14.540 -0.4942 0.6410 -0.6710 53214TIP3 OH269704 4.019 7.600 13.195 0.1360 0.0080 -0.1062 53214TIP3 H169705 3.973 7.631 13.117 -0.3130 2.0462 0.9020 53214TIP3 H269706 4.052 7.680 13.236 0.3368 -1.0065 1.8090 53215TIP3 OH269707 8.691 7.667 11.703 -0.3951 0.2276 0.2567 53215TIP3 H169708 8.755 7.596 11.690 1.3019 1.6795 0.2029 53215TIP3 H269709 8.652 7.648 11.788 -1.9438 -2.1736 -0.8895 53216TIP3 OH269710 5.471 10.778 9.982 -0.1066 -0.3309 0.0172 53216TIP3 H169711 5.519 10.837 9.922 -0.3483 -0.4752 -0.3222 53216TIP3 H269712 5.402 10.740 9.927 1.5017 -2.7919 -0.4599 53217TIP3 OH269713 5.448 8.156 10.720 0.4302 -0.1752 0.5473 53217TIP3 H169714 5.390 8.118 10.654 0.6317 -2.1549 1.4587 53217TIP3 H269715 5.530 8.108 10.710 0.8191 0.2654 1.5308 53218TIP3 OH269716 7.375 4.329 12.135 0.3760 -0.0746 -0.5184 53218TIP3 H169717 7.353 4.381 12.212 0.5976 -0.6662 -0.0532 53218TIP3 H269718 7.407 4.394 12.072 0.5814 0.3653 0.0267 53219TIP3 OH269719 3.874 1.834 14.650 0.0727 0.3080 0.2519 53219TIP3 H169720 3.955 1.833 14.702 0.2752 2.3778 0.1016 53219TIP3 H269721 3.804 1.821 14.714 0.4737 -0.9268 0.4682 53220TIP3 OH269722 4.874 3.958 13.059 0.2400 0.1531 0.3678 53220TIP3 H169723 4.957 3.911 13.074 -0.2696 -0.3883 1.6585 53220TIP3 H269724 4.889 4.045 13.096 0.8761 0.7565 -1.2056 53221TIP3 OH269725 3.965 6.078 7.843 -0.1093 0.0824 -0.1950 53221TIP3 H169726 3.890 6.125 7.807 -0.5231 -0.8508 -0.5685 53221TIP3 H269727 3.928 6.022 7.911 0.6236 1.6185 1.5583 53222TIP3 OH269728 2.343 0.988 10.289 -0.0733 -1.0304 0.1021 53222TIP3 H169729 2.383 1.047 10.353 -0.2567 -0.1372 -0.5851 53222TIP3 H269730 2.381 1.014 10.206 -2.2019 0.0417 -0.6350 53223TIP3 OH269731 10.021 11.383 14.137 -0.0670 -0.4583 -0.4467 53223TIP3 H169732 9.970 11.458 14.166 1.9494 0.9407 -0.3059 53223TIP3 H269733 9.957 11.313 14.125 -1.7516 0.6808 1.4038 53224TIP3 OH269734 10.173 7.835 13.246 -0.1464 -0.1056 0.4355 53224TIP3 H169735 10.226 7.915 13.248 -0.3608 0.0291 2.5790 53224TIP3 H269736 10.097 7.859 13.192 1.1014 0.2165 -1.2724 53225TIP3 OH269737 8.796 8.980 11.940 0.3401 0.1856 -0.2346 53225TIP3 H169738 8.828 8.921 11.872 0.7031 0.9461 -0.7406 53225TIP3 H269739 8.720 8.935 11.977 0.3514 -0.4021 -0.9009 53226TIP3 OH269740 3.062 5.187 12.515 -0.1056 0.1127 0.4066 53226TIP3 H169741 3.096 5.146 12.594 0.2123 1.1355 0.8190 53226TIP3 H269742 3.079 5.124 12.446 -0.4165 -0.8099 1.1539 53227TIP3 OH269743 1.014 4.262 8.796 0.8955 0.2342 0.1281 53227TIP3 H169744 0.920 4.243 8.806 0.8288 -0.3153 -1.2595 53227TIP3 H269745 1.057 4.177 8.809 1.3021 0.6255 1.5573 53228TIP3 OH269746 5.284 4.421 12.075 0.0795 -1.0914 -0.8140 53228TIP3 H169747 5.234 4.420 11.993 0.3215 -1.1893 -0.9635 53228TIP3 H269748 5.249 4.347 12.125 0.5016 -1.5451 -1.1817 53229TIP3 OH269749 8.317 7.954 8.306 0.4892 -0.3281 0.7982 53229TIP3 H169750 8.366 7.952 8.388 -1.1348 0.6548 1.8444 53229TIP3 H269751 8.239 8.005 8.326 0.5362 0.8457 -1.6530 53230TIP3 OH269752 1.656 0.890 11.962 0.1795 0.7052 0.0280 53230TIP3 H169753 1.671 0.803 11.924 -1.0642 0.1653 0.7107 53230TIP3 H269754 1.563 0.890 11.986 -0.0804 2.5689 -0.7922 53231TIP3 OH269755 7.433 2.229 8.906 -0.0943 0.4050 0.3296 53231TIP3 H169756 7.447 2.151 8.959 1.9196 0.7129 0.3042 53231TIP3 H269757 7.361 2.206 8.847 1.5436 -2.0382 -0.8273 53232TIP3 OH269758 5.404 7.526 14.781 0.0598 0.1078 -0.0322 53232TIP3 H169759 5.363 7.610 14.803 0.5282 0.5567 -0.8200 53232TIP3 H269760 5.497 7.547 14.768 0.1081 -0.4492 -0.6570 53233TIP3 OH269761 8.308 4.662 15.263 0.0240 0.7523 -0.6730 53233TIP3 H169762 8.383 4.653 15.205 0.5199 1.3110 -0.1289 53233TIP3 H269763 8.328 4.737 15.318 -0.8582 0.8098 -0.4024 53234TIP3 OH269764 1.632 11.169 12.412 0.4888 0.1468 0.4807 53234TIP3 H169765 1.666 11.256 12.392 -0.5863 0.4647 -0.0673 53234TIP3 H269766 1.537 11.182 12.415 0.2735 -1.1516 -0.3137 53235TIP3 OH269767 8.364 3.886 10.514 -0.0792 -0.3069 -0.5743 53235TIP3 H169768 8.272 3.866 10.532 -0.1278 -1.0775 -1.6179 53235TIP3 H269769 8.411 3.850 10.589 -0.4915 -1.4181 -0.8181 53236TIP3 OH269770 5.013 11.279 13.102 -0.1835 -0.0042 0.0834 53236TIP3 H169771 5.028 11.185 13.097 -0.1178 -0.0930 1.4629 53236TIP3 H269772 4.987 11.295 13.193 -1.3666 1.1551 -0.4234 53237TIP3 OH269773 5.455 6.206 14.500 -0.1852 0.2903 -0.9163 53237TIP3 H169774 5.478 6.261 14.575 0.1252 1.1973 -1.6664 53237TIP3 H269775 5.400 6.262 14.445 -1.8545 -0.9219 -0.5556 53238TIP3 OH269776 0.696 2.715 10.868 -0.1068 -0.3158 -0.5902 53238TIP3 H169777 0.638 2.680 10.936 -0.6137 1.1582 -0.2043 53238TIP3 H269778 0.776 2.664 10.876 -0.2039 -0.2897 1.0535 53239TIP3 OH269779 5.509 10.955 9.333 -0.1641 -0.5472 -0.6012 53239TIP3 H169780 5.506 11.046 9.364 -1.1396 -1.5830 2.7048 53239TIP3 H269781 5.449 10.954 9.258 0.7768 1.7285 -1.4752 53240TIP3 OH269782 10.435 11.520 9.286 -0.6287 0.1495 -0.3754 53240TIP3 H169783 10.521 11.506 9.246 -0.2558 0.2495 0.3627 53240TIP3 H269784 10.454 11.573 9.364 -1.2857 -0.3578 0.1323 53241TIP3 OH269785 11.576 7.501 9.706 -0.2025 -0.4098 -0.1177 53241TIP3 H169786 11.547 7.411 9.694 -0.9076 -0.1510 -0.4143 53241TIP3 H269787 11.497 7.549 9.731 0.1160 0.1671 -0.1902 53242TIP3 OH269788 5.832 5.445 9.365 0.1352 0.4515 -0.1216 53242TIP3 H169789 5.773 5.395 9.308 -0.0818 0.3249 0.2102 53242TIP3 H269790 5.828 5.534 9.331 -0.1259 0.4099 -0.2007 53243TIP3 OH269791 6.983 2.632 13.908 -0.2003 -0.0147 0.1977 53243TIP3 H169792 6.958 2.724 13.902 -1.3967 -0.3126 0.4021 53243TIP3 H269793 7.004 2.607 13.818 -0.3422 0.3253 0.0683 53244TIP3 OH269794 6.394 3.078 12.269 0.3307 0.1836 -0.5334 53244TIP3 H169795 6.470 3.068 12.213 -0.5540 -2.0445 -1.4199 53244TIP3 H269796 6.425 3.057 12.357 0.7945 -0.4127 -0.8424 53245TIP3 OH269797 5.172 0.404 12.043 -0.6122 -0.3458 0.4794 53245TIP3 H169798 5.156 0.450 11.961 2.3842 -0.6263 -0.3502 53245TIP3 H269799 5.105 0.335 12.045 -1.1370 0.0581 -1.4151 53246TIP3 OH269800 10.591 1.774 11.711 0.0470 0.3031 0.1113 53246TIP3 H169801 10.656 1.715 11.748 1.4605 2.0045 0.4568 53246TIP3 H269802 10.536 1.718 11.656 1.4869 -1.2580 0.2009 53247TIP3 OH269803 4.562 4.216 14.622 -0.4380 1.0009 -0.3519 53247TIP3 H169804 4.542 4.257 14.538 0.0374 1.8292 -0.0755 53247TIP3 H269805 4.656 4.231 14.634 -0.5149 0.9519 0.3519 53248TIP3 OH269806 1.151 10.860 12.359 0.0992 -0.1141 -0.0989 53248TIP3 H169807 1.132 10.950 12.385 1.9582 0.1288 0.5944 53248TIP3 H269808 1.212 10.828 12.425 -0.2714 -1.7845 -0.5154 53249TIP3 OH269809 11.313 11.046 12.326 -0.0540 -0.0991 -0.4570 53249TIP3 H169810 11.226 11.014 12.304 -0.1655 -0.4902 0.5169 53249TIP3 H269811 11.348 11.078 12.242 -0.1638 -2.2333 -1.3950 53250TIP3 OH269812 2.664 2.214 11.099 -0.3424 0.1232 -0.3099 53250TIP3 H169813 2.571 2.235 11.089 0.0802 2.1492 -0.2353 53250TIP3 H269814 2.682 2.153 11.027 -1.7316 -0.3510 -0.2913 53251TIP3 OH269815 6.493 9.041 8.278 -0.2086 -0.2029 0.1243 53251TIP3 H169816 6.463 9.125 8.245 0.8257 0.3535 0.5474 53251TIP3 H269817 6.414 8.989 8.289 -0.7834 0.4264 -0.9202 53252TIP3 OH269818 3.820 9.961 8.184 0.0837 -0.3154 -0.1063 53252TIP3 H169819 3.839 9.886 8.241 1.4631 -0.4518 -0.7020 53252TIP3 H269820 3.774 9.923 8.110 0.9690 -0.6267 -0.5089 53253TIP3 OH269821 7.674 3.959 13.344 0.2567 0.3381 -0.1746 53253TIP3 H169822 7.624 3.908 13.408 -0.5434 0.4132 -0.7216 53253TIP3 H269823 7.694 3.898 13.274 -1.6396 0.9651 -1.3485 53254TIP3 OH269824 11.130 5.699 11.963 0.0863 -0.4097 0.0787 53254TIP3 H169825 11.148 5.682 12.055 -0.4463 -1.8536 -0.0578 53254TIP3 H269826 11.074 5.626 11.935 1.4188 -0.8136 -1.7602 53255TIP3 OH269827 2.258 4.153 8.960 0.2562 -0.2107 -0.1931 53255TIP3 H169828 2.242 4.078 8.902 1.1641 -0.3729 -0.2425 53255TIP3 H269829 2.347 4.180 8.940 1.7941 -2.1374 3.1425 53256TIP3 OH269830 7.027 8.571 12.641 -0.3906 -0.3516 0.0227 53256TIP3 H169831 7.029 8.650 12.587 0.0493 -1.0015 -0.9457 53256TIP3 H269832 7.116 8.564 12.675 -1.2363 1.4173 2.9523 53257TIP3 OH269833 0.569 7.242 12.685 -0.3903 0.3196 0.0330 53257TIP3 H169834 0.621 7.190 12.747 1.5195 -0.1462 -1.8408 53257TIP3 H269835 0.528 7.177 12.628 -0.4897 0.7945 -0.4448 53258TIP3 OH269836 6.895 7.035 9.523 0.2914 0.1580 -0.3212 53258TIP3 H169837 6.835 7.087 9.470 1.5354 1.8017 -0.2129 53258TIP3 H269838 6.849 6.953 9.538 -2.5513 1.8068 0.9317 53259TIP3 OH269839 9.677 8.878 11.105 -0.4763 0.1266 -0.4881 53259TIP3 H169840 9.627 8.893 11.025 0.6350 -0.8369 -1.4063 53259TIP3 H269841 9.764 8.854 11.074 -0.1275 -0.6263 1.0050 53260TIP3 OH269842 6.500 1.202 14.195 0.2595 -0.0030 -0.5903 53260TIP3 H169843 6.425 1.242 14.239 -0.1608 -0.4747 -0.8741 53260TIP3 H269844 6.472 1.192 14.104 0.4809 -0.6227 -0.5949 53261TIP3 OH269845 6.350 3.706 14.251 -0.2062 -0.0810 -0.1000 53261TIP3 H169846 6.422 3.759 14.218 -0.4446 0.0265 -0.4603 53261TIP3 H269847 6.273 3.739 14.205 -0.2740 -1.1410 -0.7793 53262TIP3 OH269848 9.558 6.468 10.688 -0.4803 -0.0533 0.3155 53262TIP3 H169849 9.534 6.557 10.661 -2.0832 -0.7709 -0.7601 53262TIP3 H269850 9.523 6.460 10.776 0.5838 0.6956 0.8365 53263TIP3 OH269851 5.509 2.711 8.529 0.0598 0.1077 0.8797 53263TIP3 H169852 5.535 2.638 8.473 0.3906 -0.1028 1.3038 53263TIP3 H269853 5.589 2.763 8.539 -0.4182 1.0861 -0.2445 53264TIP3 OH269854 1.106 2.614 12.858 0.4905 -0.4616 0.4230 53264TIP3 H169855 1.135 2.528 12.828 -1.7108 -1.4309 0.8931 53264TIP3 H269856 1.078 2.600 12.948 0.5888 0.8862 0.6851 53265TIP3 OH269857 6.840 6.521 8.689 -0.0127 -0.6661 -0.3287 53265TIP3 H169858 6.773 6.568 8.738 1.2928 0.4147 0.4885 53265TIP3 H269859 6.914 6.582 8.683 0.9148 -1.8048 -1.2047 53266TIP3 OH269860 11.182 8.073 14.097 0.6144 -0.5583 0.1985 53266TIP3 H169861 11.237 8.119 14.161 1.2509 1.2248 -1.5283 53266TIP3 H269862 11.092 8.091 14.125 0.8804 0.5305 0.4128 53267TIP3 OH269863 0.046 0.508 9.425 -0.5792 -0.1774 0.7144 53267TIP3 H169864 0.027 0.466 9.342 -0.1526 -0.7291 0.8867 53267TIP3 H269865 -0.007 0.588 9.425 -1.0521 -0.4880 0.1888 53268TIP3 OH269866 4.961 3.042 11.286 -0.3414 -0.3428 0.1076 53268TIP3 H169867 5.039 3.097 11.284 -0.9239 0.5378 -2.6028 53268TIP3 H269868 4.960 3.005 11.374 1.9728 1.2443 0.8954 53269TIP3 OH269869 3.020 1.075 13.115 -0.1401 0.0792 0.7429 53269TIP3 H169870 3.089 1.009 13.126 -0.0279 -0.6935 -3.1440 53269TIP3 H269871 2.942 1.034 13.154 0.7034 -0.7329 1.6477 53270TIP3 OH269872 3.151 0.066 10.686 0.5168 -0.4508 -0.3466 53270TIP3 H169873 3.119 0.123 10.756 0.3210 1.1838 -1.7045 53270TIP3 H269874 3.223 0.017 10.726 0.5228 0.5627 0.9448 53271TIP3 OH269875 1.811 2.961 13.234 -0.1166 0.1202 -0.4391 53271TIP3 H169876 1.866 2.982 13.158 -0.5017 -1.2366 -1.1177 53271TIP3 H269877 1.783 2.871 13.220 -0.5549 -0.0198 1.1156 53272TIP3 OH269878 2.890 1.064 11.923 0.0559 0.6054 0.2744 53272TIP3 H169879 2.976 1.047 11.963 1.4429 -0.8940 -2.9562 53272TIP3 H269880 2.905 1.137 11.863 -1.0315 0.5503 -0.0822 53273TIP3 OH269881 3.679 11.423 12.411 -0.2439 -0.0441 0.4911 53273TIP3 H169882 3.729 11.395 12.488 0.0633 -2.0676 -0.3886 53273TIP3 H269883 3.688 11.518 12.410 -0.6588 0.1230 3.2254 53274TIP3 OH269884 3.997 4.753 11.906 -0.0396 0.6186 0.0204 53274TIP3 H169885 3.903 4.746 11.919 -0.0294 0.2695 -0.0854 53274TIP3 H269886 4.028 4.663 11.902 0.2185 0.7273 -0.5408 53275TIP3 OH269887 5.886 1.138 10.510 -0.5475 0.2703 -0.7529 53275TIP3 H169888 5.837 1.212 10.547 -0.3425 0.5559 -1.0508 53275TIP3 H269889 5.950 1.178 10.452 0.1031 -0.0897 -0.3050 53276TIP3 OH269890 8.988 2.896 7.743 0.5646 -0.1912 -0.1170 53276TIP3 H169891 8.900 2.873 7.713 0.8451 -1.3400 -0.1265 53276TIP3 H269892 9.024 2.951 7.674 0.9391 -2.1887 -1.6046 53277TIP3 OH269893 10.006 9.557 12.351 -0.2982 0.0809 0.4153 53277TIP3 H169894 9.928 9.503 12.365 0.4040 -0.9319 0.5490 53277TIP3 H269895 10.079 9.497 12.366 0.5179 1.1731 0.9285 53278TIP3 OH269896 1.803 8.205 8.694 -0.0683 -0.2168 -0.2214 53278TIP3 H169897 1.861 8.146 8.646 1.0567 0.0506 0.7716 53278TIP3 H269898 1.766 8.150 8.763 1.6417 0.3765 1.2432 53279TIP3 OH269899 7.211 0.760 11.413 0.0333 -0.6524 -0.3695 53279TIP3 H169900 7.136 0.745 11.470 -0.3633 -0.4451 -0.8392 53279TIP3 H269901 7.284 0.717 11.458 -0.4666 -1.2966 -0.1742 53280TIP3 OH269902 1.865 8.236 12.663 -0.2872 -0.9599 -0.2095 53280TIP3 H169903 1.790 8.258 12.607 0.0572 1.2462 0.0771 53280TIP3 H269904 1.940 8.234 12.604 -0.0726 0.3890 -0.0149 53281TIP3 OH269905 10.509 6.888 13.580 -0.0536 -0.1202 0.0270 53281TIP3 H169906 10.452 6.869 13.654 -1.3967 1.8881 -0.4118 53281TIP3 H269907 10.539 6.978 13.594 0.2692 0.0445 -1.4786 53282TIP3 OH269908 9.638 6.350 9.946 -0.0121 0.0835 0.4244 53282TIP3 H169909 9.617 6.442 9.964 -1.5522 -0.4044 1.2470 53282TIP3 H269910 9.713 6.331 10.002 -1.5921 0.0106 2.5986 53283TIP3 OH269911 4.893 1.757 9.303 0.5081 -0.3071 -0.0594 53283TIP3 H169912 4.828 1.766 9.373 1.4809 0.2288 0.8121 53283TIP3 H269913 4.889 1.664 9.279 -1.9658 0.0722 -1.4686 53284TIP3 OH269914 0.948 2.540 10.141 0.3627 0.9423 -0.1150 53284TIP3 H169915 0.883 2.610 10.144 0.2650 1.0156 -2.3269 53284TIP3 H269916 0.936 2.499 10.055 1.0934 -1.1583 0.7011 53285TIP3 OH269917 4.749 3.131 12.503 0.0897 -0.4372 0.2127 53285TIP3 H169918 4.771 3.052 12.551 -0.3761 -0.0359 1.1247 53285TIP3 H269919 4.814 3.196 12.531 -1.1285 0.2643 1.6214 53286TIP3 OH269920 4.529 10.187 14.759 0.3548 -0.1174 0.2270 53286TIP3 H169921 4.609 10.178 14.708 -0.0483 1.1630 -0.6948 53286TIP3 H269922 4.554 10.241 14.834 0.7686 -1.3327 0.9834 53287TIP3 OH269923 3.772 5.744 8.324 -0.1401 -0.6226 -0.3839 53287TIP3 H169924 3.733 5.673 8.273 0.5107 -1.0313 -0.3259 53287TIP3 H269925 3.762 5.821 8.269 -0.9756 -0.7264 -0.3932 53288TIP3 OH269926 10.480 4.910 13.908 -0.1630 0.2550 0.1141 53288TIP3 H169927 10.544 4.906 13.837 0.0321 -2.0977 0.3334 53288TIP3 H269928 10.533 4.912 13.988 -0.3686 0.4726 0.2453 53289TIP3 OH269929 11.448 1.818 8.973 -0.6170 -0.5412 -0.3421 53289TIP3 H169930 11.516 1.886 8.974 -0.1229 -0.9951 1.5411 53289TIP3 H269931 11.478 1.754 9.038 -3.3523 -0.2331 1.3775 53290TIP3 OH269932 5.930 6.570 14.241 0.1539 -0.2724 -0.3437 53290TIP3 H169933 5.860 6.574 14.176 -0.9042 2.3672 0.8297 53290TIP3 H269934 5.985 6.646 14.224 0.0650 0.2789 1.5666 53291TIP3 OH269935 10.953 1.080 11.416 0.7535 0.1672 -0.4821 53291TIP3 H169936 11.026 1.098 11.476 -0.8808 0.6359 1.4904 53291TIP3 H269937 10.976 1.126 11.336 1.8044 1.8156 0.7010 53292TIP3 OH269938 4.764 1.475 15.279 0.2647 -0.4347 -0.7058 53292TIP3 H169939 4.786 1.511 15.193 -0.4379 1.6268 -0.0742 53292TIP3 H269940 4.789 1.544 15.341 0.1164 -1.5988 0.7134 53293TIP3 OH269941 0.676 11.180 11.327 0.1424 0.1174 -0.1272 53293TIP3 H169942 0.734 11.204 11.399 0.1964 1.3228 -0.5477 53293TIP3 H269943 0.710 11.096 11.296 0.0139 -0.5007 1.3294 53294TIP3 OH269944 0.250 5.245 8.438 -0.2752 0.2486 0.3189 53294TIP3 H169945 0.274 5.254 8.531 0.8932 1.0500 -0.0428 53294TIP3 H269946 0.263 5.152 8.419 -0.0055 0.1778 0.8257 53295TIP3 OH269947 7.967 3.699 10.813 0.1542 -0.2064 -0.1112 53295TIP3 H169948 7.877 3.685 10.843 0.2090 -0.6775 -0.1582 53295TIP3 H269949 7.998 3.772 10.867 -0.2551 -0.0352 -0.0981 53296TIP3 OH269950 5.984 5.843 12.083 0.5225 0.0975 0.2977 53296TIP3 H169951 5.942 5.779 12.139 1.3384 0.7183 1.6727 53296TIP3 H269952 6.063 5.869 12.131 0.3588 1.9016 -0.3327 53297TIP3 OH269953 11.197 3.910 10.203 -0.1231 -0.3105 -0.8875 53297TIP3 H169954 11.281 3.888 10.162 0.9780 1.4633 0.2695 53297TIP3 H269955 11.177 3.998 10.171 -0.7810 -0.1222 -0.0016 53298TIP3 OH269956 8.511 9.568 11.735 -0.3471 0.0619 0.4445 53298TIP3 H169957 8.544 9.645 11.689 0.4413 -0.8059 -0.5003 53298TIP3 H269958 8.423 9.555 11.701 0.9211 -1.7849 -2.5448 53299TIP3 OH269959 7.756 0.214 12.324 -0.0757 -0.3934 0.4134 53299TIP3 H169960 7.756 0.289 12.384 -2.1465 -2.1680 2.8796 53299TIP3 H269961 7.843 0.176 12.334 0.5088 0.8500 0.2197 53300TIP3 OH269962 7.023 4.234 10.384 0.5771 0.3821 0.5212 53300TIP3 H169963 7.059 4.281 10.309 0.0490 0.2105 0.1554 53300TIP3 H269964 6.940 4.278 10.403 0.7829 0.5281 1.1111 53301TIP3 OH269965 1.909 8.904 8.830 0.1901 -0.2474 0.6596 53301TIP3 H169966 1.999 8.937 8.828 -0.5348 1.8769 -1.2837 53301TIP3 H269967 1.856 8.979 8.858 -0.9938 -1.5642 2.1636 53302TIP3 OH269968 1.848 7.157 10.844 -0.2880 -0.1649 0.4856 53302TIP3 H169969 1.782 7.216 10.880 -1.4461 0.4544 -2.3189 53302TIP3 H269970 1.874 7.198 10.761 1.6110 -1.7857 0.1930 53303TIP3 OH269971 8.193 4.198 15.043 0.0398 -0.0522 0.3698 53303TIP3 H169972 8.258 4.256 15.003 -0.9983 0.6819 -0.2994 53303TIP3 H269973 8.242 4.120 15.069 1.0814 0.2654 -0.6029 53304TIP3 OH269974 4.690 0.764 14.580 -0.4199 -0.0357 -0.3871 53304TIP3 H169975 4.699 0.836 14.644 2.1412 0.4204 -1.1435 53304TIP3 H269976 4.742 0.793 14.505 0.7896 -2.7307 -0.6714 53305TIP3 OH269977 7.532 7.267 13.753 -0.5224 0.0694 -0.4375 53305TIP3 H169978 7.522 7.179 13.788 -0.1205 0.0151 -0.4554 53305TIP3 H269979 7.503 7.260 13.662 0.5135 -0.2921 -0.7536 53306TIP3 OH269980 10.004 6.650 13.107 0.5074 0.4490 -0.1348 53306TIP3 H169981 9.971 6.576 13.158 2.4591 -0.6047 -0.3064 53306TIP3 H269982 10.088 6.672 13.147 0.3068 2.1289 -0.5407 53307TIP3 OH269983 7.842 0.274 11.934 -0.5858 -0.4862 0.0983 53307TIP3 H169984 7.748 0.276 11.915 -0.7353 -0.7699 0.7626 53307TIP3 H269985 7.855 0.342 12.000 -0.3991 -0.6926 0.2805 53308TIP3 OH269986 10.793 3.023 14.236 0.1043 -0.2066 -0.3676 53308TIP3 H169987 10.788 3.056 14.146 -0.3560 0.1256 -0.2236 53308TIP3 H269988 10.870 3.066 14.274 -1.2954 1.8506 0.2672 53309TIP3 OH269989 4.902 4.448 13.616 0.3388 -0.5879 -0.0842 53309TIP3 H169990 4.809 4.447 13.595 0.1005 -0.8365 0.9349 53309TIP3 H269991 4.926 4.541 13.615 -0.2311 -0.4144 0.8885 53310TIP3 OH269992 7.076 0.918 10.674 0.2841 0.4712 -0.1744 53310TIP3 H169993 6.986 0.887 10.668 0.5678 -0.2904 -0.5683 53310TIP3 H269994 7.076 0.976 10.751 -0.2051 -0.7045 0.7445 53311TIP3 OH269995 6.366 1.162 9.125 0.3152 -0.1809 0.0086 53311TIP3 H169996 6.401 1.124 9.045 0.4025 -0.6171 0.2514 53311TIP3 H269997 6.333 1.248 9.099 2.5024 0.7082 -0.0594 53312TIP3 OH269998 7.651 2.014 12.098 1.1717 -0.3839 -0.0532 53312TIP3 H169999 7.666 2.085 12.160 2.5442 -0.7071 0.0210 53312TIP3 H270000 7.581 1.962 12.137 -0.3857 1.3044 -0.4707 53313TIP3 OH270001 11.188 10.033 12.580 0.3289 -0.3838 -0.1020 53313TIP3 H170002 11.110 10.041 12.634 0.3475 -0.3384 -0.0810 53313TIP3 H270003 11.217 9.943 12.591 0.4946 -0.2950 0.1883 53314TIP3 OH270004 10.983 1.636 7.545 0.6353 -0.4412 0.0937 53314TIP3 H170005 10.916 1.583 7.501 0.4986 0.8134 -1.3084 53314TIP3 H270006 11.041 1.573 7.587 -0.7033 -1.5998 0.2724 53315TIP3 OH270007 3.735 11.335 9.096 -0.1061 0.3624 0.4122 53315TIP3 H170008 3.740 11.384 9.178 0.2171 1.3353 -0.1679 53315TIP3 H270009 3.744 11.243 9.122 0.0728 0.6653 1.4559 53316TIP3 OH270010 7.496 9.942 10.213 0.0386 -0.4650 -0.1154 53316TIP3 H170011 7.489 9.859 10.165 0.5672 -0.0372 -0.9414 53316TIP3 H270012 7.550 9.921 10.289 0.0101 -0.9205 -0.2171 53317TIP3 OH270013 0.014 1.100 13.556 0.1637 -0.1781 0.0352 53317TIP3 H170014 0.096 1.097 13.604 -0.2899 -0.5778 0.7940 53317TIP3 H270015 -0.037 1.169 13.598 -0.4634 -0.9187 0.5086 53318TIP3 OH270016 4.609 11.113 7.389 -0.4017 -0.2312 0.1431 53318TIP3 H170017 4.523 11.071 7.379 -0.4401 -0.0265 -0.4351 53318TIP3 H270018 4.597 11.200 7.352 0.6038 -0.8977 -1.8600 53319TIP3 OH270019 4.106 8.668 9.250 -0.5820 0.2708 0.3228 53319TIP3 H170020 4.170 8.732 9.220 -0.0911 1.0724 2.8572 53319TIP3 H270021 4.156 8.586 9.259 -1.0253 -0.3394 -2.1136 53320TIP3 OH270022 0.511 4.922 14.112 -0.3062 0.2335 0.2043 53320TIP3 H170023 0.466 4.896 14.032 0.2515 0.2182 -0.1139 53320TIP3 H270024 0.505 4.846 14.169 0.1034 -0.1063 -0.1900 53321TIP3 OH270025 0.571 2.273 13.415 0.7172 0.3147 0.0752 53321TIP3 H170026 0.608 2.311 13.336 0.3173 -0.9020 -0.7303 53321TIP3 H270027 0.602 2.182 13.415 -0.4410 -0.1110 0.5403 53322TIP3 OH270028 3.152 2.847 8.909 0.2674 -0.1776 0.3645 53322TIP3 H170029 3.154 2.907 8.834 -2.9959 0.0908 0.3205 53322TIP3 H270030 3.229 2.791 8.897 1.2079 1.4215 -1.8064 53323TIP3 OH270031 6.748 8.648 10.607 -0.0759 -0.1139 0.6191 53323TIP3 H170032 6.835 8.619 10.579 0.7343 2.2932 0.3858 53323TIP3 H270033 6.693 8.638 10.529 0.7818 1.2056 -0.1906 53324TIP3 OH270034 3.128 0.989 9.576 0.5158 -0.3289 0.8856 53324TIP3 H170035 3.143 1.058 9.640 -0.6955 0.3453 0.4595 53324TIP3 H270036 3.150 1.029 9.491 0.3617 -0.6411 0.6962 53325TIP3 OH270037 2.015 3.452 9.443 -0.3161 -0.0626 0.4867 53325TIP3 H170038 1.989 3.360 9.445 1.3423 -0.6113 -0.8192 53325TIP3 H270039 1.955 3.495 9.504 -0.6787 -2.1161 1.6785 53326TIP3 OH270040 8.472 2.727 13.069 0.1324 0.5945 -0.3301 53326TIP3 H170041 8.559 2.768 13.068 1.1248 -1.3553 0.5132 53326TIP3 H270042 8.424 2.772 13.138 0.6034 1.4246 -0.5339 53327TIP3 OH270043 9.156 8.498 14.035 -0.1252 -0.0697 0.1310 53327TIP3 H170044 9.220 8.520 14.102 0.1615 1.0743 -0.4822 53327TIP3 H270045 9.076 8.476 14.083 0.7277 -1.6144 0.9063 53328TIP3 OH270046 0.986 5.200 7.972 -0.0372 0.1117 -0.5376 53328TIP3 H170047 0.935 5.278 7.948 -1.6284 -0.5790 0.4254 53328TIP3 H270048 0.965 5.186 8.064 0.7750 -1.0669 -0.5131 53329TIP3 OH270049 8.579 11.331 7.593 0.2423 -0.2684 -0.1919 53329TIP3 H170050 8.625 11.340 7.509 0.2726 -0.8224 -0.2396 53329TIP3 H270051 8.597 11.412 7.639 -1.2070 0.8011 -1.4152 53330TIP3 OH270052 6.364 1.791 8.870 -0.2858 0.0043 -0.6660 53330TIP3 H170053 6.428 1.859 8.890 0.3232 0.2317 -3.0605 53330TIP3 H270054 6.412 1.709 8.879 -0.7241 -0.0998 1.1411 53331TIP3 OH270055 10.107 5.787 13.928 0.0788 -0.0769 0.2113 53331TIP3 H170056 10.176 5.849 13.949 1.1954 -0.9909 -0.5777 53331TIP3 H270057 10.039 5.839 13.885 0.0807 0.9040 1.3757 53332TIP3 OH270058 6.305 0.760 12.291 0.3829 -0.4437 -0.6184 53332TIP3 H170059 6.329 0.674 12.325 0.7841 -0.1965 -0.2698 53332TIP3 H270060 6.382 0.815 12.307 -0.1692 0.1892 -0.1011 53333TIP3 OH270061 10.955 7.168 11.279 0.3449 0.4830 -0.3082 53333TIP3 H170062 11.003 7.165 11.362 -0.6649 0.4172 0.2884 53333TIP3 H270063 10.863 7.167 11.305 0.0152 1.3542 -1.4041 53334TIP3 OH270064 4.991 8.696 13.116 0.0632 -0.1973 -0.5812 53334TIP3 H170065 4.935 8.713 13.192 0.9377 0.8978 -0.1603 53334TIP3 H270066 4.954 8.751 13.047 -0.5256 -0.9383 -0.8776 53335TIP3 OH270067 6.331 3.610 10.187 0.4410 -0.0601 0.1766 53335TIP3 H170068 6.411 3.658 10.208 0.3034 1.0961 -1.7074 53335TIP3 H270069 6.360 3.536 10.134 0.4125 -0.7763 1.1232 53336TIP3 OH270070 4.379 11.209 12.438 0.7715 -0.1542 0.0453 53336TIP3 H170071 4.373 11.304 12.442 -0.4994 -0.1284 -1.5184 53336TIP3 H270072 4.365 11.187 12.345 3.3314 -1.7414 -0.0583 53337TIP3 OH270073 4.078 4.532 10.988 -0.5715 0.7607 -0.0474 53337TIP3 H170074 4.012 4.591 11.026 0.0341 0.5946 1.3087 53337TIP3 H270075 4.116 4.487 11.063 0.8322 0.5787 -0.8451 53338TIP3 OH270076 6.641 6.270 15.886 0.4634 -0.4914 -0.3558 53338TIP3 H170077 6.719 6.241 15.839 0.5532 2.2592 -2.1070 53338TIP3 H270078 6.571 6.268 15.821 -0.3276 -0.4024 0.4754 53339TIP3 OH270079 3.150 3.027 10.309 -0.3185 -0.1290 0.3113 53339TIP3 H170080 3.207 3.077 10.369 0.5683 -1.0469 0.2645 53339TIP3 H270081 3.068 3.076 10.308 0.3157 0.9961 0.7392 53340TIP3 OH270082 11.524 9.567 9.188 -0.3051 0.1144 0.0741 53340TIP3 H170083 11.491 9.654 9.168 0.5122 0.5951 0.7865 53340TIP3 H270084 11.584 9.580 9.261 0.5463 -0.9166 -0.4211 53341TIP3 OH270085 11.340 1.569 9.386 0.1214 0.3028 0.2906 53341TIP3 H170086 11.365 1.577 9.294 2.3750 2.3021 0.9651 53341TIP3 H270087 11.253 1.607 9.392 0.8184 2.1523 -0.7235 53342TIP3 OH270088 5.785 1.063 15.212 -0.0274 -0.6132 -0.1495 53342TIP3 H170089 5.844 0.988 15.219 0.0415 -0.7432 -1.7408 53342TIP3 H270090 5.802 1.115 15.290 0.6019 -1.7710 0.5057 53343TIP3 OH270091 6.079 3.782 13.575 -0.6442 0.1356 -0.1227 53343TIP3 H170092 6.141 3.772 13.647 -0.4610 -0.6909 -0.3825 53343TIP3 H270093 6.122 3.840 13.513 -0.2554 -0.1890 -0.1591 53344TIP3 OH270094 1.499 8.723 12.743 0.2127 -0.4580 0.0952 53344TIP3 H170095 1.520 8.747 12.833 0.3613 -0.5447 0.0834 53344TIP3 H270096 1.523 8.631 12.736 3.0018 0.2445 -0.8606 53345TIP3 OH270097 1.509 9.007 11.212 0.3064 0.3898 -0.1549 53345TIP3 H170098 1.600 8.986 11.192 0.3236 0.9055 -0.6576 53345TIP3 H270099 1.459 8.969 11.139 0.2031 0.8397 -0.3196 53346TIP3 OH270100 0.193 8.094 14.312 0.5638 0.0676 -0.6298 53346TIP3 H170101 0.229 8.081 14.399 -4.3111 -1.8159 1.4971 53346TIP3 H270102 0.151 8.180 14.316 -1.4294 -0.8530 -0.2015 53347TIP3 OH270103 9.426 5.022 11.787 -0.2138 -0.1468 -0.1340 53347TIP3 H170104 9.403 4.929 11.786 2.2238 -0.8541 1.0827 53347TIP3 H270105 9.408 5.050 11.877 -2.7222 1.1456 -0.9499 53348TIP3 OH270106 4.260 7.892 9.253 0.5201 -0.3538 0.0139 53348TIP3 H170107 4.263 7.893 9.349 1.9825 -3.5437 0.1625 53348TIP3 H270108 4.188 7.833 9.232 -0.3616 1.0074 -0.9263 53349TIP3 OH270109 4.410 6.215 12.216 0.2988 0.0477 -0.4347 53349TIP3 H170110 4.448 6.128 12.228 -1.0282 -0.8626 -2.2545 53349TIP3 H270111 4.319 6.206 12.244 -0.4533 0.1716 -2.6015 53350TIP3 OH270112 4.013 1.778 11.233 0.0897 -0.3144 -0.0019 53350TIP3 H170113 4.062 1.777 11.315 0.2666 0.6750 -0.0808 53350TIP3 H270114 4.079 1.762 11.166 0.2678 0.6891 -0.0819 53351TIP3 OH270115 7.264 3.192 14.785 -0.2828 0.4062 -0.5373 53351TIP3 H170116 7.310 3.133 14.726 -1.1585 -0.2248 -0.6156 53351TIP3 H270117 7.228 3.260 14.728 -1.3659 -0.3576 -0.7845 53352TIP3 OH270118 0.358 5.641 13.219 -0.5254 0.3889 -0.0933 53352TIP3 H170119 0.281 5.624 13.164 -0.1962 -0.7183 -0.2332 53352TIP3 H270120 0.432 5.629 13.160 -0.2453 2.2141 -0.1483 53353TIP3 OH270121 2.782 1.953 12.629 -0.1106 0.2269 -0.6701 53353TIP3 H170122 2.692 1.945 12.660 -0.2509 0.8064 -0.9224 53353TIP3 H270123 2.783 1.909 12.544 -0.2507 0.5672 -0.8487 53354TIP3 OH270124 4.332 2.017 10.583 0.6716 -0.4409 -0.1970 53354TIP3 H170125 4.357 1.938 10.535 0.9607 1.2432 -3.0345 53354TIP3 H270126 4.413 2.066 10.592 0.1702 0.3919 -0.1694 53355TIP3 OH270127 1.182 6.712 12.286 0.4359 0.2956 0.5244 53355TIP3 H170128 1.257 6.660 12.256 -0.4576 0.5416 -2.4394 53355TIP3 H270129 1.150 6.665 12.364 0.0602 -3.4026 -1.6028 53356TIP3 OH270130 9.078 2.960 13.810 -0.6890 -0.4085 0.1396 53356TIP3 H170131 9.016 2.928 13.745 -0.7498 1.5012 -0.7966 53356TIP3 H270132 9.055 2.913 13.890 -1.6489 -1.6234 -0.8120 53357TIP3 OH270133 7.295 7.931 15.361 0.3760 0.1343 -0.6855 53357TIP3 H170134 7.336 7.904 15.278 -0.8530 -2.2370 -0.6149 53357TIP3 H270135 7.335 8.015 15.381 1.0744 0.5668 -3.4459 53358TIP3 OH270136 7.361 2.665 10.054 -0.1393 0.1807 -0.4616 53358TIP3 H170137 7.389 2.650 9.963 -1.1341 -0.9099 -0.6109 53358TIP3 H270138 7.294 2.598 10.070 1.4041 -0.9726 1.7298 53359TIP3 OH270139 2.921 2.751 11.711 0.4298 0.1397 0.1904 53359TIP3 H170140 2.930 2.737 11.805 -1.1355 0.7418 0.4510 53359TIP3 H270141 3.011 2.766 11.680 1.1853 -1.9117 1.2541 53360TIP3 OH270142 6.024 8.611 11.164 0.2577 -0.2721 0.6740 53360TIP3 H170143 6.066 8.605 11.078 -0.1656 0.0786 0.4373 53360TIP3 H270144 5.985 8.525 11.177 0.8325 -0.5245 0.7901 53361TIP3 OH270145 6.899 10.151 7.604 0.6442 -0.4475 0.0781 53361TIP3 H170146 6.929 10.066 7.636 1.5492 0.0280 0.5279 53361TIP3 H270147 6.954 10.168 7.527 0.2133 -0.4357 -0.2277 53362TIP3 OH270148 9.744 4.231 14.585 -0.4552 -0.1335 -0.4370 53362TIP3 H170149 9.662 4.231 14.535 -0.5547 0.8856 -0.3055 53362TIP3 H270150 9.717 4.211 14.675 -0.6727 0.8275 -0.2681 53363TIP3 OH270151 9.839 9.605 11.045 -0.0700 -0.2940 0.0690 53363TIP3 H170152 9.894 9.559 10.983 1.2404 1.3375 -0.0674 53363TIP3 H270153 9.873 9.579 11.131 -1.6783 -2.3046 0.1452 53364TIP3 OH270154 11.486 4.427 12.911 -0.5129 -0.4067 -0.0430 53364TIP3 H170155 11.479 4.336 12.882 -0.1360 -0.4227 -0.0869 53364TIP3 H270156 11.426 4.475 12.854 1.2494 -0.2010 -1.8733 53365TIP3 OH270157 4.189 1.467 11.176 0.4842 -0.4633 -0.5475 53365TIP3 H170158 4.140 1.534 11.225 -2.0640 0.4443 -3.9744 53365TIP3 H270159 4.153 1.384 11.206 2.0207 -0.3049 2.0509 53366TIP3 OH270160 9.421 0.791 13.969 -0.3080 0.0491 -0.4730 53366TIP3 H170161 9.497 0.732 13.973 0.3635 0.9393 0.6272 53366TIP3 H270162 9.383 0.775 13.883 -0.2160 -2.0603 -0.1866 53367TIP3 OH270163 5.165 6.351 15.030 0.0809 -0.2272 0.3085 53367TIP3 H170164 5.178 6.428 14.975 1.1154 -1.8013 -1.7863 53367TIP3 H270165 5.252 6.313 15.038 -0.1008 -0.2630 2.8293 53368TIP3 OH270166 5.537 1.179 7.099 0.6394 -0.0005 -0.4406 53368TIP3 H170167 5.563 1.271 7.100 0.4988 0.0559 1.5258 53368TIP3 H270168 5.614 1.132 7.066 1.5620 0.6200 0.7447 53369TIP3 OH270169 6.172 5.306 14.310 -0.2111 0.1404 -0.1423 53369TIP3 H170170 6.262 5.330 14.289 1.3708 -2.8205 2.4240 53369TIP3 H270171 6.148 5.241 14.244 -0.7621 1.3200 -1.1514 53370TIP3 OH270172 10.655 7.917 13.705 -0.0613 -0.5871 0.3218 53370TIP3 H170173 10.705 7.946 13.782 -0.7494 1.0653 0.2026 53370TIP3 H270174 10.701 7.957 13.631 -1.7493 1.4127 0.2420 53371TIP3 OH270175 7.461 10.783 9.759 -0.7167 -0.2991 0.8219 53371TIP3 H170176 7.403 10.801 9.833 -2.2991 -1.8576 0.0360 53371TIP3 H270177 7.461 10.687 9.752 1.8074 -0.3482 0.6317 53372TIP3 OH270178 8.876 6.912 13.584 -0.7646 0.3126 0.7425 53372TIP3 H170179 8.910 6.975 13.647 -1.0271 1.2499 -0.0148 53372TIP3 H270180 8.910 6.943 13.499 -0.2282 -1.0400 0.4420 53373TIP3 OH270181 10.906 1.783 8.086 0.0871 -0.2460 0.0849 53373TIP3 H170182 10.873 1.792 7.996 0.2700 2.5624 0.1942 53373TIP3 H270183 10.880 1.695 8.113 -1.3305 -0.6007 -2.1848 53374TIP3 OH270184 5.143 5.263 8.305 -0.1820 -0.2347 0.1096 53374TIP3 H170185 5.130 5.173 8.333 -3.3149 0.3121 0.7829 53374TIP3 H270186 5.129 5.316 8.383 -2.3574 0.9651 -0.9751 53375TIP3 OH270187 7.946 5.657 8.903 -0.0874 -0.0363 0.0634 53375TIP3 H170188 7.913 5.611 8.980 -0.2938 -1.5121 -0.8779 53375TIP3 H270189 7.890 5.628 8.831 1.5882 -0.5729 -1.0941 53376TIP3 OH270190 9.100 7.699 9.601 0.3896 -0.3325 0.1987 53376TIP3 H170191 9.035 7.655 9.546 -0.9638 1.8619 -0.0972 53376TIP3 H270192 9.154 7.747 9.539 1.1222 -0.6552 0.5806 53377TIP3 OH270193 3.855 1.895 13.495 -0.8305 0.1756 0.7908 53377TIP3 H170194 3.898 1.813 13.520 -0.0443 0.1650 -0.5291 53377TIP3 H270195 3.921 1.963 13.513 -0.3754 0.2019 -0.8625 53378TIP3 OH270196 2.832 5.665 9.404 0.4831 0.1231 -0.0582 53378TIP3 H170197 2.793 5.693 9.487 0.9845 1.3737 -0.2236 53378TIP3 H270198 2.782 5.712 9.337 -0.1728 -1.1686 -0.5228 53379TIP3 OH270199 8.266 7.954 12.241 0.3593 -0.0760 0.1649 53379TIP3 H170200 8.327 7.898 12.290 -0.5190 -0.8644 0.3963 53379TIP3 H270201 8.292 7.941 12.149 -0.4625 -1.7050 0.1193 53380TIP3 OH270202 8.747 7.186 11.318 0.2227 -0.8356 -0.1620 53380TIP3 H170203 8.746 7.207 11.224 3.0867 2.0144 0.2850 53380TIP3 H270204 8.696 7.257 11.358 1.9894 0.0372 0.6451 53381TIP3 OH270205 11.304 4.745 13.797 -0.1398 -0.0196 -0.8249 53381TIP3 H170206 11.310 4.840 13.788 0.1643 -0.0073 -0.5042 53381TIP3 H270207 11.306 4.729 13.891 3.2011 -0.5226 -0.8478 53382TIP3 OH270208 0.216 3.244 14.042 -0.1495 -0.0908 -0.2556 53382TIP3 H170209 0.275 3.233 14.117 -0.5714 0.8662 0.2310 53382TIP3 H270210 0.130 3.217 14.075 -0.5174 1.2035 -0.0934 53383TIP3 OH270211 9.059 10.509 10.690 0.3495 0.0259 -0.3637 53383TIP3 H170212 9.109 10.428 10.701 1.3566 0.6146 -0.4657 53383TIP3 H270213 9.077 10.537 10.601 -1.2214 -0.4203 -0.8485 53384TIP3 OH270214 3.873 11.244 7.875 -0.4585 1.2254 0.6024 53384TIP3 H170215 3.799 11.184 7.884 -0.5945 1.4107 0.7168 53384TIP3 H270216 3.865 11.304 7.949 -1.2040 2.3409 -0.3465 53385TIP3 OH270217 8.559 2.959 10.001 -0.4215 0.2740 0.0809 53385TIP3 H170218 8.553 2.893 10.070 0.8727 0.0307 -0.0147 53385TIP3 H270219 8.468 2.972 9.972 -0.6289 -2.1479 -0.5662 53386TIP3 OH270220 1.273 2.482 11.429 -0.3041 -0.0156 -0.2265 53386TIP3 H170221 1.182 2.485 11.400 0.6381 -0.2448 -3.7711 53386TIP3 H270222 1.318 2.543 11.370 1.7621 0.7641 1.9890 53387TIP3 OH270223 2.419 10.591 12.127 -0.0346 -0.0576 0.4343 53387TIP3 H170224 2.443 10.515 12.179 -1.1937 -0.2933 0.6710 53387TIP3 H270225 2.444 10.568 12.038 -4.1525 -2.6595 -0.3402 53388TIP3 OH270226 9.084 1.531 8.085 -0.2802 -0.2740 0.0279 53388TIP3 H170227 9.179 1.546 8.082 0.1206 -2.5678 -0.6698 53388TIP3 H270228 9.060 1.543 8.177 1.1776 -2.1241 0.7064 53389TIP3 OH270229 1.734 4.614 14.071 0.2887 -0.6242 0.1930 53389TIP3 H170230 1.829 4.620 14.077 0.6854 -1.2743 -3.4654 53389TIP3 H270231 1.712 4.537 14.125 1.6072 0.1976 2.0333 53390TIP3 OH270232 5.350 6.398 9.096 -0.2256 -0.3608 0.3674 53390TIP3 H170233 5.332 6.465 9.029 -2.0643 -2.1461 -1.0470 53390TIP3 H270234 5.295 6.424 9.170 -1.0544 -0.3410 -0.2277 53391TIP3 OH270235 4.082 0.760 12.203 0.2232 0.0169 -0.0941 53391TIP3 H170236 4.051 0.774 12.113 -1.6977 -0.6330 0.4002 53391TIP3 H270237 4.093 0.665 12.209 0.9667 0.1216 0.1729 53392TIP3 OH270238 9.377 10.106 13.022 0.6227 0.1041 0.3997 53392TIP3 H170239 9.401 10.059 12.942 -0.5480 1.3999 -0.7572 53392TIP3 H270240 9.331 10.041 13.076 1.8815 -0.9189 0.2773 53393TIP3 OH270241 10.315 9.952 12.503 -0.3492 -0.3711 0.2739 53393TIP3 H170242 10.276 10.039 12.498 -0.4818 -0.4450 -0.0052 53393TIP3 H270243 10.270 9.901 12.435 0.0133 -0.5432 0.1566 53394TIP3 OH270244 1.651 6.485 11.908 -0.2138 0.2927 -0.0961 53394TIP3 H170245 1.736 6.494 11.951 -0.2845 0.7911 -0.0623 53394TIP3 H270246 1.660 6.532 11.825 -0.1096 -0.5835 -0.5979 53395TIP3 OH270247 9.893 5.938 11.539 0.4886 0.1887 0.3694 53395TIP3 H170248 9.880 5.997 11.464 -1.3898 -1.4592 -0.7169 53395TIP3 H270249 9.982 5.956 11.569 0.4640 2.5654 -0.7599 53396TIP3 OH270250 2.342 10.332 8.808 0.0556 0.3672 -0.2061 53396TIP3 H170251 2.414 10.394 8.797 0.3077 0.4973 1.8794 53396TIP3 H270252 2.340 10.313 8.902 -1.1193 -1.4734 -0.5466 53397TIP3 OH270253 1.690 4.466 12.824 0.0519 -0.2691 -0.2269 53397TIP3 H170254 1.626 4.481 12.893 1.2081 -1.7999 1.2532 53397TIP3 H270255 1.692 4.371 12.813 -0.0925 -0.0790 -2.4126 53398TIP3 OH270256 7.477 10.704 12.520 -0.3441 -0.7081 0.0742 53398TIP3 H170257 7.398 10.712 12.467 -0.3537 0.6292 0.2592 53398TIP3 H270258 7.471 10.774 12.584 -0.8915 -2.9515 2.6749 53399TIP3 OH270259 6.655 4.189 11.059 -0.4424 0.4714 0.0687 53399TIP3 H170260 6.727 4.170 11.118 0.9708 -1.7348 -2.2153 53399TIP3 H270261 6.691 4.251 10.995 -0.9619 0.3500 -0.3525 53400TIP3 OH270262 10.137 4.448 7.440 -0.0438 0.3076 -0.1610 53400TIP3 H170263 10.084 4.513 7.486 -0.1096 -0.1716 0.4470 53400TIP3 H270264 10.218 4.493 7.419 0.5317 0.1511 1.6090 53401TIP3 OH270265 0.508 0.857 9.879 0.3161 -0.2790 -0.0149 53401TIP3 H170266 0.555 0.933 9.844 -0.2692 0.4354 0.7180 53401TIP3 H270267 0.542 0.783 9.829 2.8483 0.0759 1.0279 53402TIP3 OH270268 3.016 9.218 15.014 0.0597 -0.4355 -0.2094 53402TIP3 H170269 2.988 9.137 15.058 -0.4188 -2.1579 -3.3765 53402TIP3 H270270 3.097 9.194 14.969 1.0221 1.5021 0.3981 53403TIP3 OH270271 1.370 1.455 10.014 -0.4149 -0.0442 -0.3774 53403TIP3 H170272 1.398 1.546 10.008 -0.0115 0.1246 2.6287 53403TIP3 H270273 1.445 1.404 9.983 0.8697 0.6009 1.4976 53404TIP3 OH270274 9.078 8.648 9.486 -0.0462 0.3330 -0.5770 53404TIP3 H170275 9.071 8.684 9.574 -2.2124 -0.8536 -0.2168 53404TIP3 H270276 9.026 8.708 9.432 0.1655 0.3045 -0.8141 53405TIP3 OH270277 9.027 4.795 10.990 0.5360 0.0075 -0.0144 53405TIP3 H170278 9.023 4.791 11.085 -1.8750 -3.3498 -0.0696 53405TIP3 H270279 9.099 4.735 10.966 0.5112 0.0953 -0.3142 53406TIP3 OH270280 7.356 1.752 9.092 -0.3312 -0.0676 0.5549 53406TIP3 H170281 7.283 1.812 9.108 -0.3175 -0.6288 3.1653 53406TIP3 H270282 7.325 1.668 9.125 0.6109 -0.9176 -0.6337 53407TIP3 OH270283 1.001 10.848 13.799 0.3179 0.1321 -0.1502 53407TIP3 H170284 0.942 10.853 13.874 3.5427 -0.8022 2.7031 53407TIP3 H270285 0.993 10.757 13.769 -1.8944 0.8196 -1.9199 53408TIP3 OH270286 8.970 4.731 14.837 0.1837 -0.4624 0.6225 53408TIP3 H170287 9.045 4.699 14.887 2.0579 1.1971 -0.9255 53408TIP3 H270288 8.919 4.781 14.900 2.0913 0.9851 1.1409 53409TIP3 OH270289 7.501 2.578 10.619 -0.2205 -0.3381 0.6719 53409TIP3 H170290 7.593 2.592 10.641 0.8191 0.5476 -3.4596 53409TIP3 H270291 7.464 2.666 10.613 -1.3222 -0.6726 1.8653 53410TIP3 OH270292 4.332 8.001 12.817 -0.2372 -0.2408 0.1505 53410TIP3 H170293 4.371 7.940 12.754 1.6359 -0.9479 1.8880 53410TIP3 H270294 4.373 8.085 12.798 0.5040 -0.5045 0.5418 53411TIP3 OH270295 2.485 3.693 11.090 0.4533 0.3836 0.2918 53411TIP3 H170296 2.480 3.699 10.995 -0.9649 -1.2390 0.2231 53411TIP3 H270297 2.499 3.600 11.108 -1.6187 0.2586 1.6871 53412TIP3 OH270298 8.798 3.856 10.280 0.4735 -0.1913 -0.1482 53412TIP3 H170299 8.708 3.889 10.271 -0.5039 -2.8074 -1.0075 53412TIP3 H270300 8.796 3.803 10.359 0.6599 -1.8994 -1.2477 53413TIP3 OH270301 0.833 6.407 13.522 -0.1761 0.4527 0.5024 53413TIP3 H170302 0.790 6.359 13.451 0.4364 -0.0698 0.4816 53413TIP3 H270303 0.909 6.355 13.545 -0.4119 0.5551 1.6186 53414TIP3 OH270304 5.508 11.060 10.744 0.0360 -0.6611 -0.3780 53414TIP3 H170305 5.462 11.144 10.736 -0.4863 -0.8941 0.0613 53414TIP3 H270306 5.486 11.030 10.832 1.9284 -0.2703 0.2871 53415TIP3 OH270307 11.167 9.606 10.312 -0.4332 -0.4937 -0.3144 53415TIP3 H170308 11.242 9.549 10.326 0.3536 0.6206 0.1062 53415TIP3 H270309 11.162 9.617 10.217 0.4382 0.0859 -0.2945 53416TIP3 OH270310 0.888 4.652 11.281 -0.1815 -0.0007 -0.2168 53416TIP3 H170311 0.842 4.568 11.277 -1.6813 0.8002 -0.4455 53416TIP3 H270312 0.959 4.637 11.343 -0.4419 -1.4239 -0.2263 53417TIP3 OH270313 2.038 10.965 8.732 0.1177 0.4137 -0.5902 53417TIP3 H170314 2.036 10.948 8.826 0.1899 -2.0188 -0.9558 53417TIP3 H270315 2.120 11.013 8.718 0.0894 0.8254 0.5861 53418TIP3 OH270316 8.336 2.305 12.424 -0.3902 0.1154 -0.3257 53418TIP3 H170317 8.320 2.280 12.333 1.5275 0.2268 -0.7349 53418TIP3 H270318 8.271 2.373 12.441 0.1484 1.1665 -2.1266 53419TIP3 OH270319 8.981 8.331 13.433 0.2967 0.5414 -0.2093 53419TIP3 H170320 8.982 8.236 13.429 0.4195 0.4551 1.2191 53419TIP3 H270321 8.913 8.357 13.371 0.0195 -0.4974 -0.3644 53420TIP3 OH270322 3.416 9.788 14.364 0.4815 -0.3656 -0.3650 53420TIP3 H170323 3.392 9.743 14.445 0.4792 -0.3091 -0.3334 53420TIP3 H270324 3.511 9.797 14.370 0.6353 -1.5013 -0.9697 53421TIP3 OH270325 2.340 0.759 8.113 0.7986 0.1887 -0.2071 53421TIP3 H170326 2.413 0.807 8.075 1.2084 0.3006 0.6838 53421TIP3 H270327 2.268 0.770 8.051 1.0153 1.5602 -0.2421 53422TIP3 OH270328 9.189 3.334 11.740 -0.2777 -0.1259 0.1261 53422TIP3 H170329 9.121 3.350 11.805 0.9939 1.0309 1.2528 53422TIP3 H270330 9.143 3.334 11.656 -1.5897 1.3060 0.7869 53423TIP3 OH270331 11.030 1.664 13.152 -0.0142 0.6553 0.5271 53423TIP3 H170332 10.977 1.652 13.231 -2.2941 0.8719 -0.8891 53423TIP3 H270333 11.046 1.759 13.149 -0.2664 0.6989 0.5240 53424TIP3 OH270334 1.960 9.700 12.733 -0.3028 -0.5647 0.4346 53424TIP3 H170335 1.897 9.649 12.784 -1.9509 -0.0464 -0.9692 53424TIP3 H270336 1.986 9.771 12.792 -1.4534 -0.4827 0.8655 53425TIP3 OH270337 7.577 3.889 9.934 0.6385 -0.2888 -0.0710 53425TIP3 H170338 7.538 3.925 10.014 1.2903 0.5289 -0.1051 53425TIP3 H270339 7.510 3.902 9.866 -0.7150 -2.7361 0.6771 53426TIP3 OH270340 7.478 0.725 11.495 -0.0858 -0.1652 0.1164 53426TIP3 H170341 7.443 0.723 11.585 -1.4847 -2.2234 -0.3774 53426TIP3 H270342 7.552 0.665 11.497 -0.3369 -0.4908 -0.1570 53427TIP3 OH270343 2.279 7.414 12.517 -0.2943 0.2222 -0.2123 53427TIP3 H170344 2.330 7.491 12.540 1.4539 -0.0459 -2.7850 53427TIP3 H270345 2.220 7.444 12.447 -0.2235 -0.5550 -0.6214 53428TIP3 OH270346 0.864 8.796 13.734 0.3830 -0.7155 0.0972 53428TIP3 H170347 0.910 8.829 13.811 -0.2162 0.0433 0.1402 53428TIP3 H270348 0.839 8.706 13.758 0.9796 -0.7921 0.4401 53429TIP3 OH270349 1.403 7.536 12.437 -0.3906 0.0218 -0.5098 53429TIP3 H170350 1.401 7.623 12.477 1.9201 0.3172 -0.8669 53429TIP3 H270351 1.471 7.489 12.485 -0.5226 -1.0628 -1.3396 53430TIP3 OH270352 3.172 8.153 11.744 0.0466 -0.3527 -0.1358 53430TIP3 H170353 3.083 8.144 11.777 -0.5888 0.2318 -1.6322 53430TIP3 H270354 3.228 8.142 11.822 -1.3364 -0.1062 0.9179 53431TIP3 OH270355 2.431 9.200 13.735 -0.1895 0.1784 0.3839 53431TIP3 H170356 2.406 9.292 13.744 0.4853 0.4960 -0.7379 53431TIP3 H270357 2.506 9.189 13.792 -1.9881 -0.4567 2.7752 53432TIP3 OH270358 5.870 5.276 15.258 0.1755 0.0285 0.0458 53432TIP3 H170359 5.841 5.363 15.285 -0.6988 -0.1143 -0.3932 53432TIP3 H270360 5.904 5.236 15.338 1.4624 1.0937 0.0742 53433TIP3 OH270361 8.675 10.053 14.707 0.5723 -0.6948 -0.3518 53433TIP3 H170362 8.713 10.141 14.706 -0.2232 -0.3195 -2.1300 53433TIP3 H270363 8.612 10.054 14.635 -1.7392 -1.7601 1.5297 53434TIP3 OH270364 10.014 0.403 7.947 0.0158 -0.0492 0.3145 53434TIP3 H170365 10.060 0.485 7.929 -0.1507 -0.4385 -2.1725 53434TIP3 H270366 10.049 0.341 7.883 -3.4799 -0.5289 -1.3564 53435TIP3 OH270367 0.683 9.725 12.600 0.1339 -0.4641 0.1108 53435TIP3 H170368 0.637 9.676 12.668 1.3677 -2.2863 -0.3092 53435TIP3 H270369 0.664 9.817 12.619 -0.2702 -0.9778 2.3689 53436TIP3 OH270370 8.725 0.543 8.855 0.2852 -0.5029 -0.0541 53436TIP3 H170371 8.683 0.536 8.769 -1.5008 1.6318 0.5495 53436TIP3 H270372 8.809 0.586 8.837 -0.1260 0.0467 -0.7504 53437TIP3 OH270373 5.480 10.149 10.767 0.0638 0.2560 -0.0442 53437TIP3 H170374 5.423 10.119 10.696 0.3110 0.9030 -0.5224 53437TIP3 H270375 5.524 10.070 10.797 -0.5609 -0.1390 -0.1424 53438TIP3 OH270376 2.807 7.786 10.444 -0.1854 0.4171 0.3211 53438TIP3 H170377 2.807 7.850 10.516 -0.6961 -0.5123 1.1799 53438TIP3 H270378 2.744 7.720 10.471 2.5268 -2.1338 1.0141 53439TIP3 OH270379 7.228 3.372 10.449 0.2268 -0.8797 0.1166 53439TIP3 H170380 7.319 3.342 10.458 0.2287 -1.5866 -1.7848 53439TIP3 H270381 7.235 3.466 10.434 0.5642 -0.7834 0.8164 53440TIP3 OH270382 1.592 10.629 14.003 0.0152 0.0509 -0.3689 53440TIP3 H170383 1.609 10.535 14.003 1.2079 0.1794 1.8325 53440TIP3 H270384 1.662 10.666 13.950 -0.8558 -0.3171 -1.8184 53441TIP3 OH270385 7.611 9.406 12.184 0.0497 -0.4213 -0.1261 53441TIP3 H170386 7.636 9.493 12.152 -0.0156 -0.5962 -0.6726 53441TIP3 H270387 7.517 9.401 12.166 0.1972 -0.8866 -0.7795 53442TIP3 OH270388 9.010 1.097 14.683 0.5168 -0.0602 -0.1638 53442TIP3 H170389 9.030 1.125 14.772 -0.6318 -0.9410 0.4038 53442TIP3 H270390 9.089 1.053 14.653 0.4165 -1.0887 0.9994 53443TIP3 OH270391 1.247 1.591 8.399 -0.1600 0.0536 0.0332 53443TIP3 H170392 1.166 1.560 8.358 0.4082 1.5064 -2.3591 53443TIP3 H270393 1.297 1.510 8.416 -1.2857 -0.7234 -0.2330 53444TIP3 OH270394 3.973 2.159 13.141 0.0592 0.3335 -0.4694 53444TIP3 H170395 3.890 2.127 13.177 0.6551 0.5782 1.2232 53444TIP3 H270396 3.954 2.177 13.049 -1.9028 0.8749 -0.0092 53445TIP3 OH270397 6.043 5.999 15.288 0.2958 0.4217 0.0162 53445TIP3 H170398 5.998 5.917 15.269 -0.8935 0.7672 1.2335 53445TIP3 H270399 5.973 6.063 15.304 1.1832 1.7908 -1.2753 53446TIP3 OH270400 0.827 4.688 8.818 0.3880 -0.3792 0.1463 53446TIP3 H170401 0.742 4.705 8.777 0.5277 -0.2185 -0.0845 53446TIP3 H270402 0.807 4.631 8.892 -0.1493 0.9811 1.1100 53447TIP3 OH270403 4.318 1.030 11.628 -0.0451 -0.4468 -0.5485 53447TIP3 H170404 4.282 0.944 11.605 1.5468 -1.2051 -0.3607 53447TIP3 H270405 4.391 1.042 11.567 0.8190 -0.0209 0.5445 53448TIP3 OH270406 9.761 6.955 14.008 -0.1306 0.1021 -0.0112 53448TIP3 H170407 9.820 6.880 13.999 -0.0057 0.1402 0.4836 53448TIP3 H270408 9.765 6.999 13.923 3.2520 2.0931 1.0180 53449TIP3 OH270409 6.941 9.147 12.599 0.2221 0.3250 0.4789 53449TIP3 H170410 7.030 9.126 12.628 0.9253 -0.9839 -2.3399 53449TIP3 H270411 6.941 9.243 12.591 0.7762 0.4960 2.1751 53450TIP3 OH270412 0.887 10.625 8.838 0.4719 -0.1276 0.0361 53450TIP3 H170413 0.933 10.643 8.755 0.2597 -0.8162 -0.2379 53450TIP3 H270414 0.800 10.598 8.811 -0.5946 2.4411 0.5903 53451TIP3 OH270415 9.439 1.860 12.114 0.0252 -0.2720 -0.4066 53451TIP3 H170416 9.414 1.949 12.140 0.1010 0.0575 -1.4199 53451TIP3 H270417 9.355 1.814 12.104 -0.0661 -0.0010 -0.9303 53452TIP3 OH270418 10.765 8.925 10.162 -0.2850 0.5038 0.0497 53452TIP3 H170419 10.714 8.906 10.084 -1.0842 1.9111 0.2059 53452TIP3 H270420 10.785 9.018 10.157 -0.1909 0.5879 1.4221 53453TIP3 OH270421 5.664 5.627 14.756 0.2031 0.1472 0.1895 53453TIP3 H170422 5.658 5.704 14.811 0.9521 0.7768 -0.5827 53453TIP3 H270423 5.621 5.652 14.674 1.6822 0.2563 -0.5855 53454TIP3 OH270424 6.800 9.084 10.948 -0.4177 0.2410 -0.2899 53454TIP3 H170425 6.745 9.038 10.885 -0.2518 -1.8619 1.0084 53454TIP3 H270426 6.738 9.128 11.006 -0.5915 1.2246 -1.1908 53455TIP3 OH270427 0.110 1.906 8.694 0.5735 0.1815 -0.8214 53455TIP3 H170428 0.017 1.924 8.700 0.1224 -1.2699 -2.4922 53455TIP3 H270429 0.151 1.992 8.691 -0.8900 0.8918 -1.9554 53456TIP3 OH270430 6.443 3.060 8.553 -0.0730 0.5523 -0.1843 53456TIP3 H170431 6.408 3.140 8.594 0.7429 0.9094 -0.1694 53456TIP3 H270432 6.395 3.052 8.471 -1.9648 -0.3454 0.9403 53457TIP3 OH270433 10.831 4.659 9.442 -1.0522 0.9256 -0.1817 53457TIP3 H170434 10.842 4.754 9.446 -0.7887 0.9231 -0.7005 53457TIP3 H270435 10.911 4.628 9.400 0.0455 0.2207 2.2921 53458TIP3 OH270436 5.865 3.095 9.674 0.1250 0.2774 0.6365 53458TIP3 H170437 5.806 3.038 9.624 -0.3600 0.1162 1.3719 53458TIP3 H270438 5.948 3.047 9.677 0.5763 0.8784 -1.1185 53459TIP3 OH270439 0.351 0.907 12.195 -0.4670 -0.2100 -0.2980 53459TIP3 H170440 0.383 0.871 12.278 2.8220 0.0690 -1.2913 53459TIP3 H270441 0.404 0.985 12.180 0.1041 -1.0307 -3.2996 53460TIP3 OH270442 5.474 3.018 12.535 0.0474 0.2621 0.5295 53460TIP3 H170443 5.503 3.019 12.444 1.2034 2.5000 0.8476 53460TIP3 H270444 5.555 3.015 12.587 -0.5527 0.1278 1.4881 53461TIP3 OH270445 3.365 6.120 13.730 -0.5655 0.2132 0.2678 53461TIP3 H170446 3.386 6.149 13.819 0.4461 -1.3048 0.5678 53461TIP3 H270447 3.408 6.035 13.722 -1.2430 -0.0087 -1.4385 53462TIP3 OH270448 8.128 6.396 13.737 -0.0955 0.4861 0.3080 53462TIP3 H170449 8.152 6.488 13.725 -1.0908 0.7781 0.4241 53462TIP3 H270450 8.145 6.356 13.652 -0.8860 1.0788 -0.1518 53463TIP3 OH270451 8.274 1.023 8.205 -0.1745 0.6483 0.6597 53463TIP3 H170452 8.263 1.093 8.140 1.9558 -0.2731 -0.8040 53463TIP3 H270453 8.269 0.942 8.154 4.6486 -0.0658 0.8566 53464TIP3 OH270454 7.005 0.759 15.061 -0.4583 -0.2935 -0.1748 53464TIP3 H170455 6.997 0.852 15.041 2.3018 -0.0447 -0.5275 53464TIP3 H270456 7.008 0.755 15.157 -0.5928 -0.0258 -0.1574 53465TIP3 OH270457 0.528 0.653 11.303 0.4144 -0.0298 0.0443 53465TIP3 H170458 0.589 0.592 11.260 1.5729 0.1055 1.4136 53465TIP3 H270459 0.518 0.618 11.392 -1.9114 -0.3034 -0.2703 53466TIP3 OH270460 5.617 8.814 10.802 0.0576 0.5852 -0.2471 53466TIP3 H170461 5.630 8.853 10.888 -0.7154 -1.4902 0.8569 53466TIP3 H270462 5.704 8.782 10.777 0.0588 0.1365 0.3116 53467TIP3 OH270463 4.270 5.486 12.575 0.2038 -0.8468 -0.6968 53467TIP3 H170464 4.286 5.569 12.532 -2.1785 -0.0983 -0.2875 53467TIP3 H270465 4.315 5.421 12.521 2.2962 0.6867 -0.8934 53468TIP3 OH270466 1.459 1.976 11.119 -0.3399 -0.4395 0.2145 53468TIP3 H170467 1.425 2.059 11.153 -0.4462 -0.1791 -0.5038 53468TIP3 H270468 1.540 1.961 11.167 1.1722 1.5041 -1.5417 53469TIP3 OH270469 7.362 6.405 8.713 0.4271 0.3735 -0.5704 53469TIP3 H170470 7.426 6.389 8.645 0.0643 -0.2195 -0.7784 53469TIP3 H270471 7.277 6.400 8.668 0.1382 -0.8898 0.0596 53470TIP3 OH270472 0.705 11.082 12.046 0.1453 0.4181 -0.0648 53470TIP3 H170473 0.639 11.150 12.039 1.4048 1.7831 0.6199 53470TIP3 H270474 0.737 11.069 11.957 -0.1552 0.6664 -0.2078 53471TIP3 OH270475 5.645 8.131 11.265 0.0267 -0.2551 -0.3885 53471TIP3 H170476 5.596 8.093 11.193 1.3626 -0.7089 -1.0972 53471TIP3 H270477 5.702 8.061 11.296 0.5081 0.3515 0.1518 53472TIP3 OH270478 5.359 9.706 9.372 -0.1515 0.4522 0.4635 53472TIP3 H170479 5.304 9.766 9.322 -1.4291 -0.3470 0.8557 53472TIP3 H270480 5.339 9.620 9.336 0.1842 0.0523 1.2193 53473TIP3 OH270481 9.772 0.564 8.125 -0.0373 0.5991 -0.1023 53473TIP3 H170482 9.677 0.580 8.128 0.1506 1.5603 1.0747 53473TIP3 H270483 9.807 0.634 8.070 -0.0980 -0.4295 -1.5444 53474TIP3 OH270484 10.101 9.436 12.074 -0.0831 0.1320 -0.0274 53474TIP3 H170485 10.149 9.359 12.105 0.5691 0.9027 0.9112 53474TIP3 H270486 10.054 9.468 12.150 1.1682 1.7751 0.1277 53475TIP3 OH270487 9.680 2.919 12.521 0.0402 0.4336 -0.1889 53475TIP3 H170488 9.664 2.863 12.445 -2.6362 0.2509 0.4423 53475TIP3 H270489 9.622 2.885 12.589 0.5998 2.1010 1.1846 53476TIP3 OH270490 3.718 9.897 9.033 -0.2456 0.4307 -0.4551 53476TIP3 H170491 3.665 9.912 9.112 0.1439 0.3190 -0.1714 53476TIP3 H270492 3.755 9.810 9.045 0.9234 0.9553 -0.1095 53477TIP3 OH270493 8.209 7.249 10.339 -0.5435 0.6316 0.2036 53477TIP3 H170494 8.213 7.324 10.280 1.1359 0.1591 -0.3617 53477TIP3 H270495 8.191 7.174 10.281 0.4097 0.2612 0.3580 53478TIP3 OH270496 11.149 10.692 12.904 0.2749 -0.2151 0.1702 53478TIP3 H170497 11.107 10.633 12.842 1.4251 -1.3708 0.4466 53478TIP3 H270498 11.130 10.779 12.870 -1.1394 -0.7348 -0.4616 53479TIP3 OH270499 9.505 3.617 9.685 -0.3411 0.1133 0.2340 53479TIP3 H170500 9.449 3.616 9.607 1.9051 -1.0432 -1.4903 53479TIP3 H270501 9.540 3.528 9.689 2.4838 1.1607 0.3239 53480TIP3 OH270502 7.951 1.383 8.882 0.3887 -0.0411 -0.0307 53480TIP3 H170503 7.931 1.476 8.897 -0.0694 -0.6169 4.2064 53480TIP3 H270504 7.874 1.337 8.916 2.5326 -1.9704 2.6781 53481TIP3 OH270505 4.094 1.484 12.764 0.5526 0.2164 -0.0734 53481TIP3 H170506 4.159 1.414 12.772 0.5600 -0.0459 -1.9791 53481TIP3 H270507 4.145 1.560 12.735 0.4076 0.7945 1.1363 53482TIP3 OH270508 8.515 4.888 8.103 -0.3250 0.2288 -0.2359 53482TIP3 H170509 8.469 4.891 8.187 -1.1318 -0.9868 -0.5949 53482TIP3 H270510 8.475 4.814 8.057 1.5491 -0.4627 -0.8553 53483TIP3 OH270511 5.179 4.692 7.651 0.0520 -0.2723 -0.7104 53483TIP3 H170512 5.221 4.616 7.690 0.5113 0.6766 0.7463 53483TIP3 H270513 5.085 4.673 7.656 0.1442 -0.5803 0.0183 53484TIP3 OH270514 6.891 7.647 9.668 0.1416 -0.2203 0.4509 53484TIP3 H170515 6.897 7.712 9.599 -0.3498 -0.6439 -0.0056 53484TIP3 H270516 6.877 7.697 9.748 -1.2726 0.2033 -0.0313 53485TIP3 OH270517 9.096 3.687 14.291 -0.2751 0.0134 -0.1163 53485TIP3 H170518 9.061 3.624 14.227 -0.7638 -0.0705 0.2357 53485TIP3 H270519 9.100 3.770 14.243 -0.0185 -0.1902 -0.4561 53486TIP3 OH270520 0.349 2.673 13.643 0.1486 -0.6815 0.0405 53486TIP3 H170521 0.262 2.644 13.671 0.0114 0.0063 0.3310 53486TIP3 H270522 0.408 2.605 13.675 -0.2477 -1.0239 0.0634 53487TIP3 OH270523 11.018 3.257 14.521 0.1386 -0.0993 -0.5654 53487TIP3 H170524 11.052 3.172 14.550 -0.3782 0.2417 1.1280 53487TIP3 H270525 10.932 3.264 14.563 0.6781 1.7762 0.2940 53488TIP3 OH270526 11.469 9.594 7.917 -0.2552 0.1156 -0.0275 53488TIP3 H170527 11.390 9.574 7.866 -0.7736 -0.0666 0.8345 53488TIP3 H270528 11.541 9.562 7.862 -0.9304 -2.2520 0.3208 53489TIP3 OH270529 7.053 9.988 12.904 -0.2349 0.3067 0.7076 53489TIP3 H170530 7.051 10.010 12.997 -0.2043 0.4366 0.6775 53489TIP3 H270531 7.140 10.017 12.875 0.4466 -1.2775 1.0280 53490TIP3 OH270532 3.163 9.303 13.337 -0.0232 -0.0673 -0.0085 53490TIP3 H170533 3.104 9.313 13.412 -1.4754 1.4394 -1.2764 53490TIP3 H270534 3.207 9.387 13.330 -1.4285 0.5737 -2.0156 53491TIP3 OH270535 2.047 5.247 10.114 -0.6035 -0.8237 -0.4924 53491TIP3 H170536 2.097 5.224 10.036 2.3178 -2.4800 1.6792 53491TIP3 H270537 2.027 5.163 10.156 -2.0647 0.0076 0.6000 53492TIP3 OH270538 11.480 2.318 10.936 -0.0486 0.4939 -0.2553 53492TIP3 H170539 11.530 2.261 10.877 -0.7430 0.9939 -1.3714 53492TIP3 H270540 11.444 2.259 11.002 -0.6047 -0.3711 -1.2897 53493TIP3 OH270541 10.561 0.495 12.501 -0.0427 0.4077 -0.3648 53493TIP3 H170542 10.585 0.568 12.557 -0.9827 1.4215 -1.2245 53493TIP3 H270543 10.606 0.513 12.418 -0.5039 0.1711 -0.6707 53494TIP3 OH270544 3.324 7.197 13.915 0.2881 -0.3136 0.6716 53494TIP3 H170545 3.300 7.276 13.866 -1.1645 0.2166 2.1174 53494TIP3 H270546 3.418 7.188 13.901 0.1372 0.4130 -1.2842 53495TIP3 OH270547 5.882 1.946 9.139 -0.3404 0.0501 -0.6698 53495TIP3 H170548 5.977 1.957 9.143 -0.3415 -0.1097 -0.1394 53495TIP3 H270549 5.851 2.019 9.086 0.0385 0.3196 -0.5175 53496TIP3 OH270550 9.465 2.653 12.940 0.2991 0.4917 0.4364 53496TIP3 H170551 9.513 2.580 12.978 -0.3462 -0.4128 -0.4504 53496TIP3 H270552 9.501 2.730 12.985 3.0751 -0.0421 -0.6209 53497TIP3 OH270553 3.208 5.318 13.317 -0.4819 -0.1309 -0.2662 53497TIP3 H170554 3.197 5.321 13.222 0.1535 1.0110 -0.3073 53497TIP3 H270555 3.290 5.364 13.335 -0.2818 -0.8462 0.7953 53498TIP3 OH270556 0.927 7.097 14.251 -0.0582 0.6871 -0.4470 53498TIP3 H170557 0.948 7.188 14.226 0.2871 0.9335 0.6858 53498TIP3 H270558 0.930 7.097 14.346 2.8184 -1.1767 -0.4332 53499TIP3 OH270559 8.450 4.623 15.021 -0.1582 0.2023 0.4623 53499TIP3 H170560 8.358 4.623 14.995 0.0872 -0.1451 -0.4507 53499TIP3 H270561 8.470 4.530 15.035 0.6552 0.0091 -1.6410 53500TIP3 OH270562 3.406 0.590 9.766 0.0284 0.3923 -0.1208 53500TIP3 H170563 3.374 0.646 9.695 -0.7381 -0.2666 -0.3134 53500TIP3 H270564 3.374 0.503 9.744 2.3806 -0.4283 -0.5667 53501TIP3 OH270565 5.861 6.365 12.725 0.3160 -0.3514 0.2507 53501TIP3 H170566 5.836 6.411 12.644 0.5650 -0.0590 0.3373 53501TIP3 H270567 5.790 6.383 12.786 0.8059 0.6263 0.5535 53502TIP3 OH270568 3.045 4.743 8.435 -0.7636 0.2187 -0.8378 53502TIP3 H170569 2.991 4.665 8.429 0.3835 -0.9265 1.9118 53502TIP3 H270570 3.010 4.791 8.510 1.0165 0.2037 0.0598 53503TIP3 OH270571 1.304 4.035 12.434 0.5966 -0.2171 -0.6734 53503TIP3 H170572 1.391 4.009 12.403 0.2338 -1.9006 -0.3703 53503TIP3 H270573 1.259 3.952 12.452 -1.3415 0.5954 -1.5292 53504TIP3 OH270574 9.954 10.658 9.276 0.2247 0.4819 -0.1059 53504TIP3 H170575 9.939 10.736 9.330 -2.9609 0.6127 -0.9855 53504TIP3 H270576 9.923 10.683 9.189 3.7747 -0.2367 -1.7579 53505TIP3 OH270577 7.423 2.321 12.841 -0.0832 0.0961 -0.2145 53505TIP3 H170578 7.503 2.272 12.858 0.6654 1.4602 0.3560 53505TIP3 H270579 7.449 2.413 12.850 -1.3671 0.6273 -1.5507 53506TIP3 OH270580 10.351 8.500 14.390 -0.1367 0.0815 -0.4590 53506TIP3 H170581 10.402 8.483 14.469 1.4812 0.6143 -1.3293 53506TIP3 H270582 10.269 8.453 14.403 -0.2758 0.8557 1.8880 53507TIP3 OH270583 0.854 8.981 14.351 0.0297 -0.0756 0.1764 53507TIP3 H170584 0.808 8.898 14.339 -1.5458 0.7284 0.3710 53507TIP3 H270585 0.937 8.971 14.303 -0.5020 -1.4519 -0.4853 53508TIP3 OH270586 0.160 9.848 11.310 -0.2550 0.2402 0.7204 53508TIP3 H170587 0.074 9.825 11.343 -2.0754 4.4425 -0.3626 53508TIP3 H270588 0.147 9.865 11.217 1.7633 0.8462 0.4846 53509TIP3 OH270589 3.148 7.087 10.777 0.0501 -0.0616 0.0096 53509TIP3 H170590 3.093 7.052 10.708 0.3292 -0.5183 0.0139 53509TIP3 H270591 3.238 7.073 10.746 0.1690 0.9685 -0.1439 53510TIP3 OH270592 3.475 4.492 9.538 0.0284 0.2952 0.0917 53510TIP3 H170593 3.412 4.564 9.527 -0.2222 -0.1582 -1.8320 53510TIP3 H270594 3.443 4.444 9.614 -1.0939 0.9446 0.0541 53511TIP3 OH270595 0.673 3.184 8.108 -0.1895 -0.6448 0.0778 53511TIP3 H170596 0.630 3.107 8.072 -1.9119 0.7784 -1.0625 53511TIP3 H270597 0.636 3.258 8.059 0.8213 0.9819 1.6313 53512TIP3 OH270598 11.303 1.056 12.622 -0.6465 -0.2957 0.3689 53512TIP3 H170599 11.241 0.985 12.611 1.1906 -1.7568 -1.3739 53512TIP3 H270600 11.376 1.017 12.670 1.1299 -0.1815 -2.0559 53513TIP3 OH270601 2.142 7.265 13.745 0.4701 -0.3801 0.2286 53513TIP3 H170602 2.076 7.250 13.677 1.0309 -1.3663 -0.1260 53513TIP3 H270603 2.225 7.265 13.699 0.8246 -0.5692 0.8465 53514TIP3 OH270604 2.273 6.568 10.607 -0.5941 0.3037 -0.2494 53514TIP3 H170605 2.348 6.569 10.667 0.2346 0.6994 -1.2620 53514TIP3 H270606 2.197 6.557 10.664 0.3609 -2.3964 0.6328 53515TIP3 OH270607 5.134 10.639 13.364 -0.0765 0.2794 -0.5098 53515TIP3 H170608 5.209 10.623 13.421 0.2764 0.7146 -0.8396 53515TIP3 H270609 5.066 10.580 13.396 0.4346 -0.1815 -0.2580 53516TIP3 OH270610 2.957 0.436 12.673 -0.4909 0.1234 0.4823 53516TIP3 H170611 2.980 0.358 12.623 -0.5739 0.5626 -0.2640 53516TIP3 H270612 2.867 0.421 12.702 -0.6476 0.1117 -0.0029 53517TIP3 OH270613 9.283 10.642 11.087 0.2338 0.1719 -0.5241 53517TIP3 H170614 9.338 10.587 11.032 2.3714 1.1106 0.5636 53517TIP3 H270615 9.302 10.614 11.176 -2.4683 -0.6836 -0.1061 53518TIP3 OH270616 0.560 0.693 12.923 -0.0455 0.3108 0.5329 53518TIP3 H170617 0.511 0.752 12.980 0.0365 -1.0707 2.1409 53518TIP3 H270618 0.508 0.612 12.923 0.5635 -0.0968 -0.4258 53519TIP3 OH270619 8.774 10.804 12.577 0.3644 0.0538 -0.5390 53519TIP3 H170620 8.836 10.872 12.603 -0.4457 0.7395 -0.3908 53519TIP3 H270621 8.791 10.791 12.483 0.9687 -0.0191 -0.4238 53520TIP3 OH270622 5.111 3.588 14.709 0.3691 0.1728 -0.0518 53520TIP3 H170623 5.089 3.564 14.799 0.5974 -0.0662 -0.0560 53520TIP3 H270624 5.194 3.636 14.716 -0.3622 1.4606 0.0088 53521TIP3 OH270625 10.638 5.146 14.822 0.4304 -0.7407 0.1048 53521TIP3 H170626 10.579 5.183 14.888 0.2978 -0.5409 -0.1225 53521TIP3 H270627 10.688 5.079 14.869 -0.5592 -1.4972 0.1107 53522TIP3 OH270628 8.108 2.387 11.455 0.2048 -0.5961 0.1680 53522TIP3 H170629 8.142 2.476 11.445 -1.3520 -0.0211 -0.2151 53522TIP3 H270630 8.176 2.342 11.506 2.3027 0.0090 -1.8896 53523TIP3 OH270631 8.430 1.792 13.698 -0.3722 0.1776 0.6358 53523TIP3 H170632 8.361 1.745 13.650 1.0575 -1.0407 -0.2871 53523TIP3 H270633 8.500 1.728 13.708 1.2559 1.8237 0.1830 53524TIP3 OH270634 10.931 9.747 13.918 -0.1854 -0.0212 -0.8662 53524TIP3 H170635 10.969 9.808 13.982 -1.0578 0.2330 -0.5735 53524TIP3 H270636 10.866 9.800 13.872 -1.1230 -0.7949 -0.4439 53525TIP3 OH270637 1.574 8.536 9.419 -0.4628 -0.0578 0.0195 53525TIP3 H170638 1.588 8.533 9.325 1.9668 -1.3163 0.3470 53525TIP3 H270639 1.542 8.624 9.436 -2.4863 -0.2988 -2.1206 53526TIP3 OH270640 0.152 5.800 8.649 0.0801 -0.2469 0.2330 53526TIP3 H170641 0.177 5.718 8.691 -0.4880 -0.2950 0.4864 53526TIP3 H270642 0.063 5.785 8.618 -0.4075 0.5936 1.1704 53527TIP3 OH270643 7.627 0.943 11.398 -0.0536 0.4746 0.0730 53527TIP3 H170644 7.594 0.854 11.413 -1.4725 1.1362 1.1264 53527TIP3 H270645 7.549 0.995 11.381 0.7880 1.4800 -0.8483 53528TIP3 OH270646 8.394 10.151 13.486 0.1421 0.3132 -0.0787 53528TIP3 H170647 8.348 10.069 13.470 -0.1918 0.5376 -0.2592 53528TIP3 H270648 8.368 10.208 13.414 0.1939 0.6575 0.1732 53529TIP3 OH270649 6.137 6.693 13.884 -0.7588 -0.0303 0.4842 53529TIP3 H170650 6.093 6.714 13.801 -2.6501 -0.6418 1.2772 53529TIP3 H270651 6.157 6.599 13.877 0.4071 0.2195 0.1732 53530TIP3 OH270652 1.193 2.361 12.789 -0.4120 -0.9125 -0.3273 53530TIP3 H170653 1.119 2.303 12.769 -2.6952 1.5098 0.4308 53530TIP3 H270654 1.233 2.323 12.867 -2.2784 -1.1790 0.5719 53531TIP3 OH270655 1.227 0.327 13.590 -0.5113 0.6749 0.1446 53531TIP3 H170656 1.274 0.364 13.516 -0.7530 1.9598 0.6180 53531TIP3 H270657 1.295 0.307 13.654 -0.3307 -0.1918 -0.2992 53532TIP3 OH270658 10.928 8.652 8.732 -0.7768 0.0888 0.4988 53532TIP3 H170659 10.896 8.577 8.782 -0.2454 -0.8048 -0.4663 53532TIP3 H270660 10.921 8.624 8.640 2.3927 -0.0434 0.1988 53533TIP3 OH270661 5.538 10.035 11.571 0.1477 -0.1920 -0.6007 53533TIP3 H170662 5.602 10.067 11.634 -0.1579 -0.4388 -0.1603 53533TIP3 H270663 5.490 10.113 11.544 0.5214 -0.0299 -0.8105 53534TIP3 OH270664 9.217 6.777 11.118 -0.1137 0.3457 0.0473 53534TIP3 H170665 9.175 6.811 11.197 0.7186 1.8375 -0.1028 53534TIP3 H270666 9.188 6.687 11.112 -2.7704 1.1013 0.2798 53535TIP3 OH270667 11.215 0.672 11.465 -0.0142 0.0136 0.5099 53535TIP3 H170668 11.144 0.607 11.467 -0.3015 0.2809 -0.5760 53535TIP3 H270669 11.200 0.726 11.544 0.9484 -1.9328 2.1156 53536TIP3 OH270670 1.942 8.866 14.008 0.0783 -0.1798 0.2771 53536TIP3 H170671 2.030 8.902 14.015 0.1511 -0.2501 -0.2460 53536TIP3 H270672 1.923 8.866 13.915 -0.0682 -1.1362 0.2912 53537TIP3 OH270673 8.661 11.062 12.218 0.0586 0.1551 -0.2717 53537TIP3 H170674 8.611 11.096 12.292 1.9149 0.6720 0.8205 53537TIP3 H270675 8.667 11.136 12.157 0.3065 0.3964 0.0420 53538TIP3 OH270676 3.831 10.510 13.317 -0.1240 0.5229 0.0640 53538TIP3 H170677 3.893 10.552 13.257 0.2339 1.3228 0.9700 53538TIP3 H270678 3.826 10.570 13.392 0.2726 -0.9765 1.3319 53539TIP3 OH270679 6.610 10.781 9.163 0.3254 0.5967 0.0283 53539TIP3 H170680 6.537 10.842 9.176 -0.5951 -0.6384 0.9290 53539TIP3 H270681 6.649 10.772 9.250 -1.3146 -2.1709 0.5934 53540TIP3 OH270682 1.617 7.069 9.247 0.5297 -0.2954 -0.4068 53540TIP3 H170683 1.660 7.015 9.314 -0.1690 0.6286 0.8258 53540TIP3 H270684 1.567 7.007 9.195 0.8936 -1.0126 0.0786 53541TIP3 OH270685 5.470 2.481 12.831 -0.1344 0.6219 0.4887 53541TIP3 H170686 5.484 2.537 12.907 -1.8166 -0.5160 1.7028 53541TIP3 H270687 5.495 2.393 12.860 -0.0424 0.2825 -0.5501 53542TIP3 OH270688 7.874 2.891 15.076 -0.0037 -0.3591 0.2918 53542TIP3 H170689 7.888 2.805 15.037 1.1244 0.3416 -0.9188 53542TIP3 H270690 7.850 2.947 15.002 -1.9702 0.1285 1.2345 53543TIP3 OH270691 6.745 0.609 15.196 -0.1152 0.4337 0.0506 53543TIP3 H170692 6.739 0.515 15.183 -1.4050 0.2403 1.6568 53543TIP3 H270693 6.827 0.621 15.244 0.5010 0.2546 -0.9299 53544TIP3 OH270694 0.996 2.209 11.975 0.5918 -0.4977 0.0693 53544TIP3 H170695 1.033 2.164 12.051 2.0633 -0.0881 -0.3680 53544TIP3 H270696 0.971 2.139 11.915 -0.2340 -0.8091 0.7581 53545TIP3 OH270697 10.721 3.348 8.324 0.3348 0.0839 -0.0364 53545TIP3 H170698 10.658 3.318 8.258 -0.2309 -0.6570 0.8202 53545TIP3 H270699 10.750 3.433 8.292 -0.5601 0.1158 -0.8209 53546TIP3 OH270700 8.029 5.927 12.937 0.0108 0.8679 0.3877 53546TIP3 H170701 8.026 6.022 12.950 2.3850 1.3523 -1.8339 53546TIP3 H270702 8.095 5.914 12.869 -0.2699 -2.4042 0.5858 53547TIP3 OH270703 10.615 11.276 12.241 0.1932 -0.6780 0.3447 53547TIP3 H170704 10.567 11.197 12.219 -1.0110 -0.0560 0.6523 53547TIP3 H270705 10.605 11.333 12.165 1.3762 -0.9393 -0.0326 53548TIP3 OH270706 4.955 9.317 10.987 0.2189 0.6647 -0.1843 53548TIP3 H170707 4.943 9.236 11.037 -1.0753 0.1884 -1.2109 53548TIP3 H270708 4.918 9.386 11.044 -0.9893 0.1695 -0.3460 53549TIP3 OH270709 7.673 5.230 9.788 -0.4727 -0.1324 -0.0798 53549TIP3 H170710 7.683 5.316 9.828 -0.8538 -0.6472 1.1585 53549TIP3 H270711 7.688 5.245 9.694 1.3049 0.9399 0.3477 53550TIP3 OH270712 3.652 7.679 10.370 -0.3089 0.5041 -0.1767 53550TIP3 H170713 3.648 7.765 10.330 -2.9678 0.3337 -0.4454 53550TIP3 H270714 3.743 7.670 10.400 0.3522 2.8190 -1.3181 53551TIP3 OH270715 3.172 4.523 9.391 -0.2731 0.3490 0.4401 53551TIP3 H170716 3.125 4.605 9.378 -1.9956 -0.7466 -0.6325 53551TIP3 H270717 3.138 4.490 9.474 -2.1991 -0.8787 -0.7624 53552TIP3 OH270718 4.949 0.441 8.694 -0.1269 -0.4782 0.0982 53552TIP3 H170719 4.961 0.468 8.785 -0.0560 -0.5313 0.1052 53552TIP3 H270720 4.965 0.346 8.694 2.3214 -0.1404 -0.3703 53553TIP3 OH270721 1.716 6.924 10.835 0.2459 0.3400 -0.3127 53553TIP3 H170722 1.754 7.011 10.830 -0.6275 0.7354 -0.3386 53553TIP3 H270723 1.667 6.914 10.754 0.5405 -0.2785 -0.4219 53554TIP3 OH270724 0.601 0.097 8.583 0.0709 0.1734 -0.8115 53554TIP3 H170725 0.538 0.089 8.510 -0.4621 0.6572 -0.4180 53554TIP3 H270726 0.623 0.007 8.606 0.8661 0.0181 -2.0942 53555TIP3 OH270727 0.782 3.603 10.988 -0.0938 0.5559 -0.5842 53555TIP3 H170728 0.731 3.608 10.908 -0.1324 -1.0049 -0.6954 53555TIP3 H270729 0.873 3.603 10.958 -0.0561 1.5260 -0.5050 53556TIP3 OH270730 0.273 3.855 11.200 0.6820 -0.1157 -0.4255 53556TIP3 H170731 0.199 3.895 11.245 -1.4151 -3.9493 -0.0439 53556TIP3 H270732 0.280 3.904 11.118 -2.1052 0.6696 -0.3041 53557TIP3 OH270733 4.246 2.304 15.539 -0.2861 0.1527 -0.6829 53557TIP3 H170734 4.302 2.301 15.616 -0.7087 -0.5875 -0.3907 53557TIP3 H270735 4.230 2.397 15.524 1.1286 0.3948 -0.8660 53558TIP3 OH270736 8.602 0.641 9.828 0.1508 -0.0966 -0.1696 53558TIP3 H170737 8.552 0.573 9.783 2.9833 -1.3342 -1.6946 53558TIP3 H270738 8.571 0.723 9.790 -0.7818 -0.7796 -0.9468 53559TIP3 OH270739 11.343 0.450 8.622 -0.8363 -0.3842 -0.2129 53559TIP3 H170740 11.270 0.512 8.618 -0.4901 0.0450 -0.0314 53559TIP3 H270741 11.309 0.369 8.583 -1.5323 -0.3165 0.2419 53560TIP3 OH270742 9.132 3.249 10.977 -0.4328 -0.2738 -0.5615 53560TIP3 H170743 9.184 3.253 10.897 0.1803 -0.0842 -0.1558 53560TIP3 H270744 9.166 3.174 11.025 -1.1742 -0.7255 -0.7301 53561TIP3 OH270745 11.101 3.971 8.345 0.0390 -0.1677 -0.6494 53561TIP3 H170746 11.033 3.921 8.390 -0.2019 0.9688 0.3064 53561TIP3 H270747 11.163 3.905 8.313 -1.8301 -1.3019 -2.1641 53562TIP3 OH270748 8.940 4.168 15.292 0.0586 0.0664 -0.1447 53562TIP3 H170749 8.953 4.214 15.209 1.0582 -0.1222 -0.1037 53562TIP3 H270750 8.924 4.077 15.266 -0.2922 0.1278 -0.1523 53563TIP3 OH270751 1.730 2.240 10.602 0.0634 -0.0347 0.0359 53563TIP3 H170752 1.727 2.155 10.647 -1.9815 -0.0160 0.0045 53563TIP3 H270753 1.823 2.255 10.587 0.5502 -1.7410 1.0493 53564TIP3 OH270754 5.298 1.265 13.291 0.3341 0.1869 -0.1774 53564TIP3 H170755 5.262 1.346 13.254 1.9214 0.6056 -0.8950 53564TIP3 H270756 5.224 1.204 13.289 -0.8946 1.5754 0.3372 53565TIP3 OH270757 2.323 5.635 14.625 -0.5911 -0.4249 0.1173 53565TIP3 H170758 2.254 5.633 14.691 1.0200 -0.1631 1.9310 53565TIP3 H270759 2.294 5.575 14.557 -3.6126 1.3755 -0.3523 53566TIP3 OH270760 4.743 10.197 9.122 0.1713 0.0741 -0.0060 53566TIP3 H170761 4.681 10.218 9.192 2.0456 0.1008 1.7177 53566TIP3 H270762 4.823 10.244 9.145 1.5086 -1.5625 -1.0542 53567TIP3 OH270763 5.963 11.223 13.661 -0.0320 0.1419 0.2269 53567TIP3 H170764 5.920 11.305 13.687 0.5843 0.0071 1.7803 53567TIP3 H270765 5.925 11.157 13.719 0.2069 -0.5044 -0.3414 53568TIP3 OH270766 2.891 2.282 14.986 0.5568 -0.3173 0.0418 53568TIP3 H170767 2.863 2.190 14.985 -1.7924 0.2835 1.5688 53568TIP3 H270768 2.942 2.290 15.066 -1.5772 0.2298 1.4276 53569TIP3 OH270769 11.448 1.448 12.282 0.1118 -0.4345 -0.3420 53569TIP3 H170770 11.373 1.501 12.308 2.5956 2.9897 0.6903 53569TIP3 H270771 11.499 1.438 12.363 2.2735 0.1523 -1.5498 53570TIP3 OH270772 11.308 7.888 13.602 0.0199 0.2704 0.2911 53570TIP3 H170773 11.315 7.977 13.567 -0.0212 -0.0347 -0.5080 53570TIP3 H270774 11.398 7.864 13.624 0.0453 0.4733 0.4117 53571TIP3 OH270775 10.105 7.884 11.583 0.0876 0.2710 -0.3492 53571TIP3 H170776 10.095 7.796 11.547 -2.8493 -0.3575 1.6770 53571TIP3 H270777 10.183 7.878 11.638 1.4004 -0.2605 -2.1569 53572TIP3 OH270778 10.896 0.150 12.307 0.0427 -0.2826 -0.0513 53572TIP3 H170779 10.967 0.142 12.242 -1.5930 2.1577 -2.3586 53572TIP3 H270780 10.931 0.210 12.373 0.9775 -1.0631 0.1802 53573TIP3 OH270781 0.149 2.811 14.997 0.4759 -0.1989 -0.4303 53573TIP3 H170782 0.059 2.838 15.012 0.7568 0.7943 -0.4822 53573TIP3 H270783 0.179 2.778 15.081 0.4016 0.4835 -0.1333 53574TIP3 OH270784 7.912 11.214 11.588 -0.0744 -0.3111 -0.1851 53574TIP3 H170785 7.836 11.157 11.597 -0.2468 0.0704 1.0908 53574TIP3 H270786 7.879 11.301 11.612 0.7011 -0.1020 0.1584 53575TIP3 OH270787 0.986 4.562 9.286 -0.1362 1.0559 0.3872 53575TIP3 H170788 0.961 4.643 9.240 1.0538 0.0817 -2.2062 53575TIP3 H270789 1.075 4.543 9.254 -0.0685 -0.8258 1.5616 53576TIP3 OH270790 6.454 10.962 11.501 0.3452 0.0699 0.5034 53576TIP3 H170791 6.387 10.948 11.435 -0.0550 -0.3067 0.9870 53576TIP3 H270792 6.502 10.879 11.505 -2.1469 -1.4125 3.5057 53577TIP3 OH270793 9.106 5.632 12.919 0.4369 0.2906 -0.0928 53577TIP3 H170794 9.094 5.647 13.013 -1.6153 -1.3241 -0.0466 53577TIP3 H270795 9.039 5.685 12.877 -0.0887 -0.6794 -0.5046 53578TIP3 OH270796 5.845 3.068 14.171 0.1436 0.1497 0.0133 53578TIP3 H170797 5.821 2.998 14.110 -4.7684 -0.0345 1.7352 53578TIP3 H270798 5.894 3.024 14.240 1.6604 -0.5001 -1.4174 53579TIP3 OH270799 1.550 2.305 15.173 0.7381 0.3340 0.3480 53579TIP3 H170800 1.479 2.364 15.149 1.2864 0.4049 -1.1753 53579TIP3 H270801 1.629 2.348 15.141 1.2617 -0.6871 0.2362 53580TIP3 OH270802 10.992 4.466 13.796 -0.2228 -0.3288 0.3069 53580TIP3 H170803 10.957 4.420 13.719 -0.1562 -1.4282 0.9168 53580TIP3 H270804 10.990 4.559 13.771 -1.3113 -0.5660 -0.5782 53581TIP3 OH270805 9.514 0.950 12.995 0.3264 -0.0550 -0.2851 53581TIP3 H170806 9.420 0.964 12.998 0.1084 -1.4215 0.2702 53581TIP3 H270807 9.551 1.019 13.050 -0.2106 1.3420 -1.6166 53582TIP3 OH270808 7.427 2.080 8.600 -0.0393 0.9066 0.3931 53582TIP3 H170809 7.378 2.100 8.520 -1.0110 -0.6673 0.5631 53582TIP3 H270810 7.359 2.061 8.665 0.6678 3.2141 1.9609 53583TIP3 OH270811 6.361 6.273 10.697 0.9283 0.3175 -0.2305 53583TIP3 H170812 6.352 6.185 10.735 -0.0813 0.6509 0.3439 53583TIP3 H270813 6.339 6.332 10.769 1.1454 1.0330 -0.7421 53584TIP3 OH270814 0.664 4.951 10.864 0.3128 -0.0186 0.0538 53584TIP3 H170815 0.652 4.955 10.959 -1.0291 0.1474 -0.1056 53584TIP3 H270816 0.591 4.897 10.833 1.9540 -1.9582 -0.6868 53585TIP3 OH270817 11.474 6.005 10.445 -0.5007 0.0136 0.0950 53585TIP3 H170818 11.490 6.070 10.514 0.2841 -1.3643 1.2488 53585TIP3 H270819 11.562 5.981 10.415 -0.8036 -0.2564 -0.5964 53586TIP3 OH270820 10.256 11.274 13.182 0.1566 0.6026 0.2001 53586TIP3 H170821 10.227 11.264 13.272 -1.2644 -0.7908 -0.3836 53586TIP3 H270822 10.217 11.201 13.135 1.5826 0.7988 -1.3912 53587TIP3 OH270823 9.190 9.040 14.405 0.7259 -0.1069 -0.6598 53587TIP3 H170824 9.255 9.035 14.335 -0.2834 -0.6801 -1.5755 53587TIP3 H270825 9.242 9.034 14.486 1.7802 -1.0360 -1.3691 53588TIP3 OH270826 11.408 9.263 13.189 -0.3580 -0.5348 -0.0516 53588TIP3 H170827 11.328 9.302 13.154 0.4023 0.4578 -0.7241 53588TIP3 H270828 11.473 9.275 13.120 1.0600 1.0195 1.4593 53589TIP3 OH270829 5.764 10.160 11.324 -0.1921 -0.4602 0.1365 53589TIP3 H170830 5.761 10.244 11.278 1.0949 -1.2539 -1.5253 53589TIP3 H270831 5.757 10.183 11.417 0.4616 1.5114 -0.2527 53590TIP3 OH270832 8.451 5.474 14.594 -0.4551 0.5652 -0.4326 53590TIP3 H170833 8.426 5.528 14.669 1.4008 1.7021 -0.5552 53590TIP3 H270834 8.544 5.491 14.583 -0.4359 -0.4955 -2.2803 53591TIP3 OH270835 3.997 0.221 14.720 -0.2935 -0.1901 -0.4051 53591TIP3 H170836 4.016 0.290 14.783 1.0823 -0.0868 -0.9161 53591TIP3 H270837 4.031 0.141 14.761 -0.1191 -0.2527 -0.6728 53592TIP3 OH270838 10.264 7.503 14.616 -0.4627 -0.5915 -0.6609 53592TIP3 H170839 10.298 7.553 14.691 -1.4575 -0.6471 -0.1567 53592TIP3 H270840 10.178 7.541 14.599 -0.5953 -1.1427 -1.2500 53593TIP3 OH270841 4.530 10.099 12.168 -0.2554 0.1668 0.3707 53593TIP3 H170842 4.480 10.020 12.150 0.9865 -0.5164 -0.2400 53593TIP3 H270843 4.505 10.125 12.257 -0.4790 -1.0780 0.6844 53594TIP3 OH270844 4.858 10.451 9.312 -0.5484 -0.4412 0.2466 53594TIP3 H170845 4.795 10.404 9.367 -0.3293 -1.7943 -0.5974 53594TIP3 H270846 4.803 10.500 9.250 -0.8700 -2.2547 -1.0214 53595TIP3 OH270847 3.495 9.497 11.540 -0.1408 -0.1834 0.1175 53595TIP3 H170848 3.537 9.566 11.591 -2.5618 1.6386 -0.1877 53595TIP3 H270849 3.433 9.543 11.483 1.5109 -2.1799 -3.6825 53596TIP3 OH270850 0.688 9.638 14.380 0.6759 -0.6211 0.2347 53596TIP3 H170851 0.713 9.625 14.289 1.7483 1.9510 0.0873 53596TIP3 H270852 0.766 9.674 14.422 -0.2707 -0.2986 1.8179 53597TIP3 OH270853 2.691 0.405 13.403 -0.5125 -0.0891 -0.4564 53597TIP3 H170854 2.786 0.406 13.420 -0.6066 -0.6727 0.1012 53597TIP3 H270855 2.681 0.463 13.327 0.2088 0.5437 -0.0924 53598TIP3 OH270856 2.714 4.015 11.850 -0.0284 -0.1074 -0.1705 53598TIP3 H170857 2.780 3.945 11.854 -1.1588 -1.1727 1.1676 53598TIP3 H270858 2.671 4.002 11.766 -1.0166 -1.8689 0.5341 53599TIP3 OH270859 0.465 7.283 9.470 -0.4348 -0.2113 0.6424 53599TIP3 H170860 0.546 7.320 9.504 -0.9164 -0.3365 1.9940 53599TIP3 H270861 0.456 7.321 9.382 1.0382 -0.1600 0.5010 53600TIP3 OH270862 3.533 1.669 14.118 0.2112 0.2900 0.0542 53600TIP3 H170863 3.475 1.744 14.136 0.9603 0.6590 1.0699 53600TIP3 H270864 3.536 1.622 14.201 1.5693 0.4294 0.0988 53601TIP3 OH270865 5.897 1.827 10.985 0.4132 0.4746 0.0555 53601TIP3 H170866 5.826 1.831 10.922 -1.2913 -3.6348 1.3696 53601TIP3 H270867 5.975 1.854 10.936 -1.3868 1.1684 -2.6227 53602TIP3 OH270868 1.160 5.388 9.120 0.3254 -0.0683 -0.3665 53602TIP3 H170869 1.227 5.450 9.147 0.8405 0.0202 -1.7695 53602TIP3 H270870 1.109 5.434 9.054 -1.0114 -0.2142 0.5110 53603TIP3 OH270871 6.858 2.248 8.401 -0.0019 0.2336 0.3657 53603TIP3 H170872 6.829 2.276 8.487 -1.1154 0.3858 -0.0471 53603TIP3 H270873 6.907 2.322 8.366 0.1831 0.2862 0.7338 53604TIP3 OH270874 0.671 0.563 12.699 -0.1037 -0.3199 -0.0562 53604TIP3 H170875 0.617 0.488 12.676 0.5527 -1.3201 1.5045 53604TIP3 H270876 0.610 0.625 12.739 -0.1856 -1.3618 1.5281 53605TIP3 OH270877 8.729 4.134 8.142 0.3223 -0.1826 0.5527 53605TIP3 H170878 8.642 4.140 8.103 1.1195 -0.0036 -1.2723 53605TIP3 H270879 8.714 4.151 8.236 -1.3487 1.9354 -0.0109 53606TIP3 OH270880 5.500 8.543 8.130 -0.1069 -0.4288 0.4591 53606TIP3 H170881 5.411 8.577 8.118 -0.4242 -1.4468 -0.2392 53606TIP3 H270882 5.547 8.572 8.051 0.3862 0.6744 1.1339 53607TIP3 OH270883 8.562 3.531 14.914 -0.1377 -0.4010 0.0064 53607TIP3 H170884 8.494 3.584 14.955 -1.4995 -2.6596 0.8660 53607TIP3 H270885 8.558 3.447 14.960 1.0871 -1.6683 -2.0304 53608TIP3 OH270886 10.694 11.574 9.129 -0.0186 0.2165 0.6285 53608TIP3 H170887 10.672 11.547 9.039 -0.8619 -1.1063 1.1910 53608TIP3 H270888 10.785 11.546 9.140 -0.4755 -1.3587 0.7574 53609TIP3 OH270889 1.413 1.073 11.379 0.5164 -0.0658 -0.2460 53609TIP3 H170890 1.391 0.994 11.331 1.0870 -1.2388 1.3419 53609TIP3 H270891 1.451 1.042 11.462 -0.7327 1.8481 1.1345 53610TIP3 OH270892 9.019 7.084 13.409 0.2568 -0.1073 -0.5021 53610TIP3 H170893 8.942 7.140 13.399 -0.5249 -1.3009 -1.5053 53610TIP3 H270894 9.024 7.036 13.327 0.2319 -2.3082 0.7141 53611TIP3 OH270895 11.172 4.666 11.181 -0.6164 -0.6806 0.1393 53611TIP3 H170896 11.189 4.632 11.269 1.2365 2.9271 1.3725 53611TIP3 H270897 11.116 4.742 11.195 0.2863 0.3974 -1.7021 53612TIP3 OH270898 8.577 3.862 11.511 0.4039 -0.1681 -0.0437 53612TIP3 H170899 8.660 3.819 11.492 0.8430 0.5661 0.1662 53612TIP3 H270900 8.515 3.822 11.451 1.0550 -0.2358 -0.6842 53613TIP3 OH270901 10.881 11.486 13.260 -0.5839 -0.6540 -0.5126 53613TIP3 H170902 10.927 11.517 13.182 0.8112 -0.5278 0.3227 53613TIP3 H270903 10.828 11.561 13.287 0.5271 0.0278 -0.1726 53614TIP3 OH270904 7.466 6.434 13.032 -0.7574 0.1437 0.1880 53614TIP3 H170905 7.413 6.408 12.957 -1.0707 1.1765 0.0368 53614TIP3 H270906 7.436 6.522 13.054 0.2074 0.3553 0.7298 53615TIP3 OH270907 1.565 7.782 13.052 -0.2329 -0.1418 -0.0105 53615TIP3 H170908 1.582 7.862 13.102 0.1092 -0.0671 -0.2389 53615TIP3 H270909 1.471 7.783 13.037 -0.0916 0.8327 -1.0048 53616TIP3 OH270910 6.200 3.914 10.657 -0.2475 0.4046 -0.7986 53616TIP3 H170911 6.226 3.865 10.579 0.3350 0.6363 -0.7527 53616TIP3 H270912 6.243 3.868 10.730 -0.9037 0.1017 -0.5884 53617TIP3 OH270913 6.383 8.560 15.106 -0.3890 0.1822 0.5733 53617TIP3 H170914 6.368 8.647 15.068 -2.5853 0.2816 1.5204 53617TIP3 H270915 6.350 8.567 15.196 -1.4035 -1.8526 0.4201 53618TIP3 OH270916 10.350 5.568 9.607 0.4643 0.2439 -0.0482 53618TIP3 H170917 10.369 5.640 9.547 0.6622 1.5588 1.5240 53618TIP3 H270918 10.435 5.544 9.645 0.3960 -0.8196 -0.5136 53619TIP3 OH270919 9.837 2.995 14.279 -0.2551 -0.4044 0.2329 53619TIP3 H170920 9.921 2.953 14.297 -0.2682 -0.1516 0.9230 53619TIP3 H270921 9.805 3.022 14.366 -0.3804 0.7757 -0.1689 53620TIP3 OH270922 4.963 4.112 12.383 0.3697 0.3102 -0.2117 53620TIP3 H170923 4.919 4.082 12.462 -2.9677 0.1527 -1.9210 53620TIP3 H270924 4.907 4.183 12.351 1.5871 0.3672 -2.3831 53621TIP3 OH270925 3.782 1.929 11.233 0.1216 -0.3451 0.2141 53621TIP3 H170926 3.862 1.880 11.255 0.6022 0.5544 0.5528 53621TIP3 H270927 3.813 1.998 11.174 -0.6800 -0.9313 -0.9174 53622TIP3 OH270928 8.671 6.161 13.496 0.0626 -0.3048 -0.3777 53622TIP3 H170929 8.681 6.242 13.547 -0.0112 -1.2565 1.2446 53622TIP3 H270930 8.577 6.157 13.477 -0.4317 -1.3111 1.9335 53623TIP3 OH270931 8.519 6.493 12.532 0.1618 0.5552 0.6010 53623TIP3 H170932 8.548 6.463 12.446 1.8015 1.6620 0.7398 53623TIP3 H270933 8.484 6.581 12.517 -1.8249 -0.1711 0.6960 53624TIP3 OH270934 9.296 3.659 10.702 -0.2205 0.0096 0.3800 53624TIP3 H170935 9.230 3.727 10.688 -0.0851 -0.2532 -1.8778 53624TIP3 H270936 9.379 3.708 10.704 -0.2307 0.0350 0.1670 53625TIP3 OH270937 4.124 0.306 13.121 0.5890 -0.0741 -0.3909 53625TIP3 H170938 4.168 0.287 13.038 2.4761 2.4437 -0.0714 53625TIP3 H270939 4.159 0.242 13.183 1.7325 0.1591 -0.7838 53626TIP3 OH270940 5.570 6.897 8.832 -0.7849 -0.0610 0.0531 53626TIP3 H170941 5.537 6.986 8.821 1.6663 1.3132 2.6677 53626TIP3 H270942 5.642 6.889 8.769 -1.6959 -0.6886 -0.9639 53627TIP3 OH270943 7.447 8.189 9.680 -0.2608 0.3791 -0.2876 53627TIP3 H170944 7.360 8.149 9.676 -0.5742 1.0598 -0.5502 53627TIP3 H270945 7.486 8.171 9.594 0.3222 -0.9089 0.2241 53628TIP3 OH270946 3.127 10.849 8.497 -0.2491 0.2279 -0.1380 53628TIP3 H170947 3.047 10.833 8.447 0.3110 0.0364 -1.0061 53628TIP3 H270948 3.098 10.896 8.575 -1.3092 -0.5938 -0.0127 53629TIP3 OH270949 9.565 4.968 8.403 0.5516 0.1282 0.5310 53629TIP3 H170950 9.627 4.896 8.404 1.1152 0.6099 0.6254 53629TIP3 H270951 9.572 5.008 8.490 1.7835 1.5838 -0.1895 53630TIP3 OH270952 10.225 9.936 7.521 -0.5021 0.3916 -0.0448 53630TIP3 H170953 10.303 9.938 7.466 -1.6110 0.2471 -1.6950 53630TIP3 H270954 10.158 9.983 7.471 -1.6191 0.0892 1.0873 53631TIP3 OH270955 9.687 0.362 12.871 0.4062 -0.0981 0.7257 53631TIP3 H170956 9.714 0.293 12.810 0.1944 -1.0777 1.7032 53631TIP3 H270957 9.600 0.335 12.900 -1.0525 2.1574 -1.1287 53632TIP3 OH270958 4.596 0.813 10.556 -0.2299 -0.3447 0.1507 53632TIP3 H170959 4.518 0.858 10.588 -1.7857 -1.5598 -1.6996 53632TIP3 H270960 4.564 0.759 10.483 1.5455 -4.0980 1.8945 53633TIP3 OH270961 9.403 2.544 14.336 0.6797 -0.5465 0.1275 53633TIP3 H170962 9.497 2.534 14.317 0.5200 0.0181 -1.0481 53633TIP3 H270963 9.401 2.579 14.425 1.6163 0.1678 -0.1156 53634TIP3 OH270964 2.414 10.986 10.283 -0.4951 -0.2882 0.8374 53634TIP3 H170965 2.343 10.922 10.281 -0.1936 -0.9683 -5.2643 53634TIP3 H270966 2.491 10.936 10.255 1.0818 1.6432 1.5204 53635TIP3 OH270967 9.411 6.966 11.028 0.2455 -0.2243 -0.1110 53635TIP3 H170968 9.435 6.939 10.939 0.1981 0.2919 -0.2830 53635TIP3 H270969 9.348 6.899 11.057 -0.1071 -0.1291 -0.6470 53636TIP3 OH270970 10.908 10.230 12.549 -0.2068 -0.0265 -0.4940 53636TIP3 H170971 10.945 10.213 12.636 -0.5150 -1.2143 -0.5793 53636TIP3 H270972 10.895 10.144 12.511 2.2689 0.4839 -2.7541 53637TIP3 OH270973 1.090 4.631 9.920 1.0074 -0.5282 -0.0367 53637TIP3 H170974 1.150 4.641 9.994 1.3424 0.8118 -0.4547 53637TIP3 H270975 1.004 4.654 9.955 1.1212 -0.1637 0.0053 53638TIP3 OH270976 2.447 4.464 11.142 -0.5974 0.1250 -0.8323 53638TIP3 H170977 2.388 4.532 11.109 -0.4886 0.3445 -0.5812 53638TIP3 H270978 2.507 4.511 11.201 0.8835 0.2121 -2.3336 53639TIP3 OH270979 2.051 4.063 14.260 -0.5139 -0.0007 -0.2527 53639TIP3 H170980 2.040 4.158 14.266 -0.6349 0.0096 -0.6597 53639TIP3 H270981 1.974 4.027 14.304 -0.7688 0.0856 -0.6259 53640TIP3 OH270982 2.567 3.585 10.099 -0.2378 -0.1797 0.6900 53640TIP3 H170983 2.591 3.675 10.077 -0.6826 -0.3689 -0.7029 53640TIP3 H270984 2.471 3.586 10.102 -0.2935 -0.8020 -0.3611 53641TIP3 OH270985 0.914 7.281 13.041 0.0120 -0.2100 -0.0887 53641TIP3 H170986 0.932 7.375 13.031 0.8389 -0.3386 0.0832 53641TIP3 H270987 0.998 7.239 13.024 0.6726 -0.6685 3.5248 53642TIP3 OH270988 2.003 3.192 8.916 -0.6212 -0.2908 -0.2497 53642TIP3 H170989 2.083 3.229 8.954 -0.7463 0.3173 -0.5720 53642TIP3 H270990 1.932 3.243 8.955 -0.9561 -1.6150 0.9687 53643TIP3 OH270991 5.459 3.219 14.276 -0.6530 0.0727 0.0267 53643TIP3 H170992 5.484 3.312 14.275 1.1188 -0.3596 0.4523 53643TIP3 H270993 5.408 3.209 14.356 -1.6312 0.8251 -0.4632 53644TIP3 OH270994 10.117 8.177 9.483 -0.1746 -0.9602 0.1591 53644TIP3 H170995 10.188 8.238 9.502 0.0523 -0.0320 -3.0923 53644TIP3 H270996 10.139 8.098 9.533 2.0458 0.0070 0.8002 53645TIP3 OH270997 7.121 11.468 11.042 -0.1495 0.1469 -0.1728 53645TIP3 H170998 7.170 11.465 11.124 -0.1991 -0.1858 -0.1526 53645TIP3 H270999 7.113 11.561 11.022 -0.7881 0.2731 0.6002 53646TIP3 OH271000 1.440 1.357 14.444 -0.2775 0.3878 0.2669 53646TIP3 H171001 1.442 1.265 14.473 -0.9340 0.4882 0.6566 53646TIP3 H271002 1.348 1.381 14.449 0.0962 1.6704 2.1174 53647TIP3 OH271003 6.044 8.199 9.553 0.5813 -0.9353 -0.5190 53647TIP3 H171004 6.027 8.109 9.580 0.4672 -0.9849 -0.7517 53647TIP3 H271005 6.068 8.245 9.633 1.2685 -1.3224 -0.5030 53648TIP3 OH271006 4.516 2.267 9.685 -0.0872 0.2843 0.7005 53648TIP3 H171007 4.468 2.195 9.645 0.8989 -0.5482 0.9827 53648TIP3 H271008 4.517 2.247 9.779 -0.0574 0.8109 0.8156 53649TIP3 OH271009 9.195 6.499 11.018 0.8036 -0.0411 -0.0280 53649TIP3 H171010 9.165 6.438 11.086 0.0752 0.1733 -0.1457 53649TIP3 H271011 9.270 6.455 10.978 1.7672 0.1818 1.4475 53650TIP3 OH271012 0.293 10.547 8.860 0.2486 0.3194 -0.5537 53650TIP3 H171013 0.335 10.462 8.870 -1.4174 -0.2867 2.4621 53650TIP3 H271014 0.220 10.531 8.801 -1.6842 -1.1523 2.0355 53651TIP3 OH271015 0.270 1.884 14.900 -0.5668 0.4096 0.5499 53651TIP3 H171016 0.275 1.854 14.990 -0.1616 1.8534 1.0373 53651TIP3 H271017 0.361 1.884 14.869 -0.9046 -3.0396 -0.9605 53652TIP3 OH271018 0.850 2.528 14.522 -0.3406 0.6294 -0.4435 53652TIP3 H171019 0.808 2.601 14.476 -1.1861 1.1902 1.1627 53652TIP3 H271020 0.780 2.465 14.537 0.3931 -0.5846 -1.8474 53653TIP3 OH271021 9.030 3.787 10.721 -0.3063 -0.2460 0.0764 53653TIP3 H171022 8.974 3.864 10.719 0.5077 0.3543 -0.6223 53653TIP3 H271023 9.032 3.761 10.813 -0.5413 0.6135 0.3381 53654TIP3 OH271024 10.601 5.265 12.176 -0.1675 0.2317 0.1793 53654TIP3 H171025 10.598 5.198 12.108 -0.4762 -0.6885 1.0709 53654TIP3 H271026 10.691 5.299 12.173 -0.3909 0.7241 -1.1628 53655TIP3 OH271027 3.556 8.320 7.991 0.2237 -0.1438 -0.0278 53655TIP3 H171028 3.626 8.377 8.024 -1.0894 1.3339 0.3264 53655TIP3 H271029 3.516 8.369 7.920 -1.4846 -0.2143 0.8281 53656TIP3 OH271030 5.486 2.719 9.589 0.1404 0.1662 0.0772 53656TIP3 H171031 5.505 2.647 9.529 -0.4684 -0.3572 0.4922 53656TIP3 H271032 5.476 2.677 9.675 1.9329 0.9987 0.7410 53657TIP3 OH271033 2.766 9.400 9.807 -0.2221 -0.4866 0.5050 53657TIP3 H171034 2.843 9.372 9.857 -0.2104 0.2193 0.9017 53657TIP3 H271035 2.790 9.385 9.716 -0.0870 -1.4194 0.6781 53658TIP3 OH271036 1.236 3.078 8.841 -0.2155 -0.4136 -0.0699 53658TIP3 H171037 1.218 2.984 8.838 -1.6218 -0.1448 -0.7564 53658TIP3 H271038 1.255 3.102 8.750 0.1992 -0.0374 0.1101 53659TIP3 OH271039 10.550 0.323 13.029 0.5168 -0.0422 0.2291 53659TIP3 H171040 10.564 0.398 13.087 -1.4690 -0.1613 0.9300 53659TIP3 H271041 10.465 0.340 12.988 0.4106 -1.5300 -0.2210 53660TIP3 OH271042 1.402 8.008 11.129 -0.2525 -0.4900 0.3502 53660TIP3 H171043 1.343 8.065 11.080 -1.0251 -0.0719 1.7089 53660TIP3 H271044 1.418 8.054 11.211 -0.8905 -2.1979 1.4969 53661TIP3 OH271045 7.054 4.367 13.237 0.5771 -0.2811 -0.2869 53661TIP3 H171046 7.072 4.407 13.322 -1.1086 -0.0047 -0.0266 53661TIP3 H271047 7.100 4.421 13.174 -1.0614 1.7139 0.1250 53662TIP3 OH271048 11.555 7.441 7.656 0.5682 -0.0989 0.7228 53662TIP3 H171049 11.473 7.437 7.705 0.2327 -0.2358 0.1598 53662TIP3 H271050 11.591 7.352 7.662 0.5693 -0.0944 0.7847 53663TIP3 OH271051 9.421 6.123 11.965 -0.3153 0.3050 -0.0211 53663TIP3 H171052 9.486 6.172 11.914 -0.2515 1.0118 0.7173 53663TIP3 H271053 9.458 6.120 12.054 -0.4048 -0.9415 -0.0142 53664TIP3 OH271054 8.060 1.381 8.410 0.2644 0.0629 -0.0312 53664TIP3 H171055 8.062 1.285 8.414 5.8800 -0.1510 -0.2569 53664TIP3 H271056 8.051 1.408 8.502 2.5265 -0.9501 0.5723 53665TIP3 OH271057 10.823 8.352 11.000 0.2866 0.2783 0.1533 53665TIP3 H171058 10.765 8.418 10.965 -0.8360 -0.1853 1.0689 53665TIP3 H271059 10.785 8.269 10.972 1.9207 -0.0408 -1.3724 53666TIP3 OH271060 1.665 10.468 10.939 0.5339 -0.5912 -0.1326 53666TIP3 H171061 1.663 10.507 11.027 0.9730 -0.2688 -0.2627 53666TIP3 H271062 1.683 10.376 10.954 -0.0215 -0.6617 0.1502 53667TIP3 OH271063 10.342 5.608 9.028 -0.2413 0.1645 -0.7749 53667TIP3 H171064 10.422 5.627 9.078 -0.0585 1.2532 -1.4380 53667TIP3 H271065 10.278 5.583 9.094 -0.0503 1.7100 0.0476 53668TIP3 OH271066 1.977 7.920 14.287 0.8455 -0.1417 -0.3850 53668TIP3 H171067 1.969 8.001 14.337 1.9959 0.1692 -0.6816 53668TIP3 H271068 1.966 7.946 14.196 -0.2970 -0.5642 -0.3795 53669TIP3 OH271069 0.240 9.160 13.885 -0.0841 0.1574 0.1382 53669TIP3 H171070 0.214 9.249 13.859 -0.8954 -0.1912 -0.2981 53669TIP3 H271071 0.276 9.122 13.805 -1.7211 -0.6093 -0.2782 53670TIP3 OH271072 8.317 8.727 12.553 0.0082 -0.6309 0.1100 53670TIP3 H171073 8.251 8.780 12.598 0.0963 0.1736 -0.6836 53670TIP3 H271074 8.392 8.785 12.544 0.6163 -1.3455 0.4557 53671TIP3 OH271075 2.695 9.834 8.149 0.3695 -0.5299 -0.5218 53671TIP3 H171076 2.733 9.838 8.062 0.8943 -0.8150 -0.3117 53671TIP3 H271077 2.671 9.742 8.161 -0.5161 -0.3291 -0.7017 53672TIP3 OH271078 5.789 9.092 13.056 -0.1085 -0.3720 0.1495 53672TIP3 H171079 5.807 9.183 13.030 1.7057 -0.9400 -0.6957 53672TIP3 H271080 5.730 9.059 12.989 1.1446 -0.5252 -0.9016 53673TIP3 OH271081 8.767 5.666 11.307 0.0947 -0.0806 0.2371 53673TIP3 H171082 8.748 5.720 11.229 -0.9655 0.0768 0.5848 53673TIP3 H271083 8.800 5.584 11.271 -1.0239 -0.2671 -0.4342 53674TIP3 OH271084 2.126 11.245 13.535 0.1200 0.6202 -0.3385 53674TIP3 H171085 2.091 11.156 13.544 0.6035 0.5760 1.6710 53674TIP3 H271086 2.049 11.300 13.523 -0.1018 -0.1627 -3.0326 53675TIP3 OH271087 1.514 6.914 11.566 -0.4785 0.1388 0.3255 53675TIP3 H171088 1.594 6.962 11.543 0.0080 -0.0056 1.6286 53675TIP3 H271089 1.466 6.974 11.623 -0.5045 -0.4191 0.8912 53676TIP3 OH271090 10.414 6.036 14.714 -0.1946 0.0286 0.2100 53676TIP3 H171091 10.424 6.088 14.634 -0.1964 1.4649 1.1134 53676TIP3 H271092 10.438 5.947 14.687 1.1470 0.7303 -1.0703 53677TIP3 OH271093 3.969 0.678 8.395 0.2101 -0.6415 0.0505 53677TIP3 H171094 3.876 0.693 8.377 0.6376 -0.4234 -2.2253 53677TIP3 H271095 4.000 0.762 8.431 -0.6294 -1.0202 1.7705 53678TIP3 OH271096 0.692 4.199 7.044 -0.8006 0.1252 0.0381 53678TIP3 H171097 0.611 4.159 7.075 -0.9075 0.4875 0.2270 53678TIP3 H271098 0.710 4.270 7.106 0.3382 -0.7355 0.7382 53679TIP3 OH271099 9.947 9.752 10.255 0.4770 0.1606 0.1206 53679TIP3 H171100 9.855 9.779 10.266 0.2113 -0.6231 -0.1037 53679TIP3 H271101 9.959 9.747 10.160 0.5186 -0.5157 0.1617 53680TIP3 OH271102 5.883 3.450 14.438 -0.1103 0.5649 0.0099 53680TIP3 H171103 5.828 3.440 14.361 -0.2621 1.8535 -0.0773 53680TIP3 H271104 5.901 3.361 14.467 0.5757 0.0166 -1.9540 53681TIP3 OH271105 6.974 3.460 8.577 -0.1186 0.5723 -0.4562 53681TIP3 H171106 7.013 3.380 8.543 -0.6287 -0.4736 1.3008 53681TIP3 H271107 6.879 3.444 8.576 -0.1669 -1.0744 4.6399 53682TIP3 OH271108 1.160 9.367 9.187 -0.1368 0.3072 -0.2361 53682TIP3 H171109 1.083 9.323 9.223 0.1714 0.1281 0.2136 53682TIP3 H271110 1.205 9.300 9.136 0.9440 -0.2630 1.3694 53683TIP3 OH271111 4.995 7.257 14.647 -0.0407 -0.4484 -0.4069 53683TIP3 H171112 5.087 7.263 14.622 0.1582 2.8781 0.6801 53683TIP3 H271113 4.996 7.246 14.743 -0.7433 0.9571 -0.2188 53684TIP3 OH271114 9.903 1.313 11.976 0.6366 0.1119 0.3466 53684TIP3 H171115 9.952 1.232 11.963 1.4207 0.6481 -0.1285 53684TIP3 H271116 9.916 1.362 11.894 -1.5661 -0.1673 -0.2356 53685TIP3 OH271117 5.038 4.151 11.194 0.0201 -0.0049 0.1881 53685TIP3 H171118 5.005 4.238 11.214 -0.8394 -0.2446 -0.1716 53685TIP3 H271119 4.999 4.128 11.110 0.9771 -0.3622 -0.1843 53686TIP3 OH271120 8.809 6.694 14.424 -0.2943 -0.4283 -0.5133 53686TIP3 H171121 8.829 6.659 14.337 -0.8784 -0.8324 -0.4835 53686TIP3 H271122 8.773 6.620 14.472 0.3212 -0.2870 0.1765 53687TIP3 OH271123 4.544 10.471 14.651 -0.0919 0.1867 0.0486 53687TIP3 H171124 4.467 10.485 14.706 -1.8417 -2.4433 -1.5098 53687TIP3 H271125 4.615 10.456 14.713 -0.6007 3.1875 1.5371 53688TIP3 OH271126 3.389 5.089 11.242 0.4457 -0.2241 0.7587 53688TIP3 H171127 3.454 5.070 11.309 -0.7308 -0.7265 1.7975 53688TIP3 H271128 3.331 5.012 11.242 -0.5580 0.5026 0.3555 53689TIP3 OH271129 6.975 5.468 9.998 0.2643 0.2218 0.4072 53689TIP3 H171130 7.046 5.457 10.062 1.2490 -1.7679 -0.9038 53689TIP3 H271131 7.015 5.517 9.926 0.0560 -0.1421 0.0386 53690TIP3 OH271132 6.875 4.004 10.915 -0.3453 0.3568 -0.3725 53690TIP3 H171133 6.809 4.021 10.848 -2.2463 -1.7207 0.8410 53690TIP3 H271134 6.826 3.993 10.996 1.3258 -2.2845 0.4281 53691TIP3 OH271135 4.741 5.448 10.885 0.4127 -0.1678 0.2334 53691TIP3 H171136 4.809 5.501 10.928 -1.0201 0.5516 1.7428 53691TIP3 H271137 4.701 5.398 10.956 -0.4180 -0.8353 -0.6728 53692TIP3 OH271138 3.855 10.067 9.628 0.0081 0.4593 -0.6134 53692TIP3 H171139 3.946 10.061 9.656 -0.1671 0.1216 -0.0874 53692TIP3 H271140 3.807 10.090 9.708 -0.4856 -0.3480 -0.6677 53693TIP3 OH271141 0.554 6.684 14.953 0.1617 -0.5244 -0.0843 53693TIP3 H171142 0.608 6.700 14.875 -0.0290 -1.7794 -0.4989 53693TIP3 H271143 0.501 6.608 14.930 -0.9702 -0.0082 0.7444 53694TIP3 OH271144 1.463 8.584 7.654 -0.2027 -0.2538 -0.0978 53694TIP3 H171145 1.382 8.554 7.612 -0.6375 -1.0837 1.2446 53694TIP3 H271146 1.520 8.507 7.654 0.1967 0.0387 -0.1198 53695TIP3 OH271147 8.834 8.323 13.718 0.0115 0.6146 0.1882 53695TIP3 H171148 8.861 8.303 13.628 0.8574 0.5162 0.4493 53695TIP3 H271149 8.771 8.395 13.709 1.1075 1.5462 -0.4184 53696TIP3 OH271150 9.530 3.524 9.361 -0.4075 0.0629 -0.7027 53696TIP3 H171151 9.519 3.522 9.266 -1.3801 1.3502 -0.6523 53696TIP3 H271152 9.443 3.501 9.396 -0.1401 -0.0950 -0.1324 53697TIP3 OH271153 8.301 5.561 13.351 -0.5174 0.0789 0.0531 53697TIP3 H171154 8.370 5.497 13.369 -0.6371 0.5593 2.5675 53697TIP3 H271155 8.230 5.538 13.411 -2.6409 -0.4026 -2.4555 53698TIP3 OH271156 3.934 4.760 13.119 -0.4065 0.2918 0.4324 53698TIP3 H171157 3.984 4.809 13.184 0.6752 -1.9996 1.4433 53698TIP3 H271158 3.878 4.701 13.170 -1.2561 0.0727 -0.7042 53699TIP3 OH271159 7.224 0.036 11.708 -0.4615 0.0710 0.3225 53699TIP3 H171160 7.211 0.124 11.673 2.3137 0.9603 1.2518 53699TIP3 H271161 7.235 -0.019 11.630 1.4362 1.2596 -0.3420 53700TIP3 OH271162 0.110 10.081 13.620 -0.4025 -0.4529 -0.7028 53700TIP3 H171163 0.112 10.177 13.619 -0.9101 -0.4413 -1.1575 53700TIP3 H271164 0.120 10.056 13.528 1.3502 -0.8869 -0.4272 53701TIP3 OH271165 2.630 3.686 11.437 0.2137 0.1799 -0.1042 53701TIP3 H171166 2.648 3.592 11.433 1.0836 0.3242 0.0625 53701TIP3 H271167 2.710 3.727 11.402 -1.2541 0.7949 -2.9867 53702TIP3 OH271168 1.687 9.029 14.080 -1.1610 -0.5476 -0.1434 53702TIP3 H171169 1.744 9.078 14.020 -1.0783 -0.0067 0.3647 53702TIP3 H271170 1.743 8.959 14.113 -0.8371 -0.1295 0.2091 53703TIP3 OH271171 1.868 8.108 10.039 0.3138 -0.4367 0.1444 53703TIP3 H171172 1.878 8.109 10.134 0.4707 -0.0187 0.1276 53703TIP3 H271173 1.933 8.044 10.009 1.5155 0.7055 0.1986 53704TIP3 OH271174 4.552 10.034 13.433 0.0561 -0.3224 0.4552 53704TIP3 H171175 4.573 9.954 13.384 -2.1801 -0.7681 0.0952 53704TIP3 H271176 4.565 10.010 13.525 1.4558 -0.3968 0.2608 53705TIP3 OH271177 10.625 2.964 14.513 -0.2547 0.0900 -0.1065 53705TIP3 H171178 10.616 3.003 14.600 0.4123 -0.3892 0.1799 53705TIP3 H271179 10.606 2.871 14.526 -0.0625 -0.0002 -0.4519 53706TIP3 OH271180 0.059 3.177 8.607 0.0123 0.5856 0.0427 53706TIP3 H171181 0.043 3.272 8.608 1.6094 0.9057 -0.6736 53706TIP3 H271182 -0.022 3.139 8.638 -0.2650 2.2461 1.5537 53707TIP3 OH271183 4.179 1.023 7.768 0.4661 -0.0210 0.2029 53707TIP3 H171184 4.098 1.061 7.802 -1.7547 -1.2330 -3.1842 53707TIP3 H271185 4.247 1.084 7.795 -1.3730 0.7496 3.7627 53708TIP3 OH271186 6.229 0.259 11.415 -0.9289 -0.1452 -0.3770 53708TIP3 H171187 6.243 0.209 11.334 0.8538 2.1881 -1.6263 53708TIP3 H271188 6.164 0.325 11.391 -0.6612 0.3368 0.2101 53709TIP3 OH271189 10.675 8.514 10.439 -0.0631 -0.3187 -0.1568 53709TIP3 H171190 10.726 8.505 10.519 -0.1730 -0.3464 -0.0899 53709TIP3 H271191 10.634 8.600 10.445 1.9305 0.8006 -1.3375 53710TIP3 OH271192 9.279 4.755 10.912 0.3933 -0.4222 -0.4700 53710TIP3 H171193 9.317 4.839 10.937 -0.7787 -0.2925 0.9537 53710TIP3 H271194 9.303 4.745 10.820 2.9904 0.1179 0.0442 53711TIP3 OH271195 3.716 11.460 14.196 0.6454 -0.3008 -0.4041 53711TIP3 H171196 3.641 11.412 14.160 1.6957 -0.8594 -1.9340 53711TIP3 H271197 3.790 11.434 14.141 2.0327 0.0271 1.2399 53712TIP3 OH271198 4.358 7.243 14.514 0.5030 0.1030 -0.1664 53712TIP3 H171199 4.401 7.201 14.439 1.7597 -0.2963 0.7460 53712TIP3 H271200 4.300 7.309 14.475 1.0731 -0.1555 -1.4878 53713TIP3 OH271201 7.169 0.251 13.626 0.2300 0.1843 -0.1074 53713TIP3 H171202 7.185 0.196 13.550 -0.5847 -1.6953 1.0246 53713TIP3 H271203 7.216 0.333 13.606 3.3654 -1.6343 -0.9266 53714TIP3 OH271204 9.576 4.784 7.581 0.1252 0.1306 0.0496 53714TIP3 H171205 9.639 4.732 7.630 -1.0399 -2.3526 -0.9046 53714TIP3 H271206 9.601 4.875 7.598 2.4421 -0.7068 1.5939 53715TIP3 OH271207 5.503 4.043 9.238 0.2221 -0.6546 0.3395 53715TIP3 H171208 5.459 3.960 9.254 -0.4998 0.0630 2.4363 53715TIP3 H271209 5.595 4.026 9.256 -0.0860 -0.7516 1.9191 53716TIP3 OH271210 0.244 11.072 11.722 0.5500 -0.3230 -0.7635 53716TIP3 H171211 0.287 11.142 11.772 -0.5349 -0.8097 0.9372 53716TIP3 H271212 0.217 11.114 11.641 0.9927 0.9287 -0.3010 53717TIP3 OH271213 5.104 2.260 14.436 0.1926 -0.1262 -0.1268 53717TIP3 H171214 5.105 2.204 14.514 0.0877 1.3025 0.9470 53717TIP3 H271215 5.020 2.306 14.441 -0.3032 -0.8149 -1.7026 53718TIP3 OH271216 8.526 11.359 15.729 -0.5235 -0.1304 0.0178 53718TIP3 H171217 8.536 11.389 15.639 -3.1434 -0.4437 -0.4656 53718TIP3 H271218 8.583 11.416 15.780 2.5496 -1.1608 -1.9574 53719TIP3 OH271219 7.131 3.237 13.945 -0.1937 -0.5576 -0.1068 53719TIP3 H171220 7.088 3.294 13.880 0.0927 -0.0676 0.1265 53719TIP3 H271221 7.090 3.262 14.028 -1.4118 -2.0078 -0.2375 53720TIP3 OH271222 11.261 1.767 10.813 0.1193 0.4990 0.2711 53720TIP3 H171223 11.345 1.725 10.834 -0.0660 0.0065 0.0161 53720TIP3 H271224 11.248 1.830 10.884 -0.9666 -1.7895 2.2389 53721TIP3 OH271225 6.661 4.821 11.487 0.1318 -0.1176 -0.1830 53721TIP3 H171226 6.747 4.800 11.450 -0.0166 -0.5223 -0.3015 53721TIP3 H271227 6.629 4.893 11.433 1.7450 2.2517 1.8056 53722TIP3 OH271228 0.778 0.944 11.922 -0.0859 0.5749 0.0888 53722TIP3 H171229 0.687 0.933 11.952 -0.1208 -0.2722 -0.2855 53722TIP3 H271230 0.772 1.006 11.850 -0.4087 0.3308 -0.1001 53723TIP3 OH271231 0.888 5.580 8.311 0.0481 0.4320 0.4535 53723TIP3 H171232 0.885 5.523 8.388 1.4783 0.6297 0.6768 53723TIP3 H271233 0.802 5.622 8.309 0.0995 0.7033 2.1689 53724TIP3 OH271234 4.188 10.045 14.254 -0.1183 -0.3356 0.1223 53724TIP3 H171235 4.197 10.072 14.162 1.4012 1.4905 0.7360 53724TIP3 H271236 4.145 10.119 14.297 -1.2548 -1.3632 0.8373 53725TIP3 OH271237 6.246 4.817 12.291 -0.6287 0.2742 -0.3000 53725TIP3 H171238 6.272 4.810 12.383 0.4175 0.1586 -0.5908 53725TIP3 H271239 6.260 4.909 12.269 -2.0632 0.5845 -0.0219 53726TIP3 OH271240 11.227 9.306 10.445 0.3597 0.4236 -0.1845 53726TIP3 H171241 11.306 9.313 10.498 -0.3771 0.6663 0.9050 53726TIP3 H271242 11.229 9.217 10.410 1.7712 0.8467 -1.2544 53727TIP3 OH271243 3.401 5.844 9.825 -0.1063 0.0723 -0.0621 53727TIP3 H171244 3.364 5.756 9.825 -0.8438 0.3771 -0.4686 53727TIP3 H271245 3.386 5.876 9.737 -0.0914 0.7139 0.1664 53728TIP3 OH271246 9.388 2.067 14.148 -0.0482 0.2048 -0.1462 53728TIP3 H171247 9.299 2.090 14.176 0.5126 0.3316 1.6462 53728TIP3 H271248 9.392 1.972 14.157 0.3525 0.3171 0.8901 53729TIP3 OH271249 0.884 6.633 12.332 -0.1921 -0.2218 -0.0513 53729TIP3 H171250 0.869 6.651 12.239 -1.7815 -1.2570 -0.0346 53729TIP3 H271251 0.839 6.550 12.348 0.2243 -0.1670 1.6068 53730TIP3 OH271252 7.415 2.954 14.979 -0.6487 -0.5492 -0.3361 53730TIP3 H171253 7.412 3.025 14.914 1.3346 -0.7335 -0.6928 53730TIP3 H271254 7.360 2.886 14.941 -1.9312 0.4585 -0.3749 53731TIP3 OH271255 3.474 1.964 13.151 0.4945 -0.2798 -0.2961 53731TIP3 H171256 3.542 1.902 13.178 -1.5472 -2.8044 -0.6569 53731TIP3 H271257 3.418 1.915 13.091 -2.1602 1.3885 0.6291 53732TIP3 OH271258 5.704 2.853 11.302 0.2967 -0.9012 0.3304 53732TIP3 H171259 5.728 2.921 11.365 0.5507 -2.0837 1.5496 53732TIP3 H271260 5.617 2.823 11.329 0.4555 -1.5001 0.2049 53733TIP3 OH271261 9.751 9.262 12.528 -0.0857 0.0618 -0.0572 53733TIP3 H171262 9.725 9.186 12.580 -0.6449 -0.4247 -1.0207 53733TIP3 H271263 9.808 9.312 12.586 0.0673 -0.9445 0.6899 53734TIP3 OH271264 7.518 4.354 15.214 -0.6662 -0.0458 -0.2589 53734TIP3 H171265 7.584 4.344 15.145 1.9939 0.5534 2.0201 53734TIP3 H271266 7.563 4.325 15.294 -3.8307 -1.4092 1.1814 53735TIP3 OH271267 9.389 1.860 12.405 -0.2792 0.5401 0.6515 53735TIP3 H171268 9.462 1.910 12.371 -0.6909 -1.2043 -3.4002 53735TIP3 H271269 9.408 1.849 12.498 4.5038 0.3851 -0.0901 53736TIP3 OH271270 1.373 6.714 13.110 -0.4648 -0.1693 -0.3421 53736TIP3 H171271 1.466 6.737 13.100 -1.0111 1.3142 -2.8813 53736TIP3 H271272 1.339 6.713 13.021 -3.1970 0.5708 0.6088 53737TIP3 OH271273 11.340 8.716 12.054 0.4320 -0.5491 0.6860 53737TIP3 H171274 11.385 8.670 12.124 -0.2017 -1.9238 0.2221 53737TIP3 H271275 11.302 8.647 11.999 -1.6416 0.5097 0.6676 53738TIP3 OH271276 7.051 11.021 8.202 -0.7451 0.1732 0.0932 53738TIP3 H171277 7.026 10.995 8.290 -0.5831 0.0130 0.0934 53738TIP3 H271278 7.130 11.074 8.214 1.4387 -2.7419 -0.1647 53739TIP3 OH271279 7.242 9.755 10.484 0.2735 0.1224 -0.1226 53739TIP3 H171280 7.204 9.788 10.566 -1.6785 -0.2871 -0.8353 53739TIP3 H271281 7.318 9.704 10.512 0.1547 0.7148 1.3652 53740TIP3 OH271282 5.087 2.333 11.612 -0.0086 -0.3859 0.2233 53740TIP3 H171283 5.107 2.427 11.611 2.2879 -0.8070 -0.4713 53740TIP3 H271284 5.095 2.308 11.703 0.7494 -0.1369 0.2329 53741TIP3 OH271285 3.394 1.767 9.326 0.0827 0.0233 -0.4057 53741TIP3 H171286 3.312 1.754 9.278 -2.7123 1.7713 3.2771 53741TIP3 H271287 3.415 1.859 9.312 -0.0371 0.2087 0.5235 53742TIP3 OH271288 6.153 3.916 13.820 0.7367 0.1521 0.0272 53742TIP3 H171289 6.065 3.879 13.814 1.4995 -1.6521 -0.8798 53742TIP3 H271290 6.147 3.983 13.888 -1.1938 -0.3296 0.3739 53743TIP3 OH271291 10.005 6.061 8.747 0.2763 0.8332 -0.5636 53743TIP3 H171292 9.912 6.068 8.726 -0.0869 -1.5936 -0.0217 53743TIP3 H271293 10.022 6.135 8.805 -1.3519 1.2054 -0.5214 53744TIP3 OH271294 2.087 5.838 8.317 -0.3668 0.5401 -1.0463 53744TIP3 H171295 2.167 5.791 8.339 -0.7584 0.9427 1.5469 53744TIP3 H271296 2.117 5.917 8.272 0.7925 1.0458 0.5419 53745TIP3 OH271297 3.552 2.965 15.348 -0.2361 0.9929 0.0917 53745TIP3 H171298 3.475 2.974 15.291 -0.7641 0.2677 0.6716 53745TIP3 H271299 3.554 2.873 15.371 0.9080 0.9732 -0.0286 53746TIP3 OH271300 0.891 6.173 8.710 -0.0498 -0.0069 -0.1759 53746TIP3 H171301 0.905 6.081 8.688 -0.9301 -0.3365 0.5487 53746TIP3 H271302 0.795 6.182 8.716 0.0651 0.3131 2.3007 53747TIP3 OH271303 6.678 3.405 11.238 -0.2315 -0.1465 0.0191 53747TIP3 H171304 6.626 3.397 11.317 -3.1750 1.0067 -1.6235 53747TIP3 H271305 6.673 3.498 11.215 3.0140 0.1126 -0.0275 53748TIP3 OH271306 2.707 3.481 9.337 0.7796 0.0558 -0.6073 53748TIP3 H171307 2.630 3.538 9.348 1.3855 0.6614 0.6028 53748TIP3 H271308 2.677 3.395 9.366 -0.3755 -0.5175 -3.1597 53749TIP3 OH271309 4.191 9.123 14.416 -0.6703 0.0155 -0.5701 53749TIP3 H171310 4.159 9.079 14.495 0.1357 -0.1799 -0.3474 53749TIP3 H271311 4.227 9.052 14.362 0.5687 0.3830 -0.2422 53750TIP3 OH271312 9.212 5.498 9.331 -0.0730 -0.1659 0.1734 53750TIP3 H171313 9.165 5.547 9.398 -0.3824 -1.7391 1.1658 53750TIP3 H271314 9.296 5.477 9.371 0.3445 0.1499 -0.5098 53751TIP3 OH271315 7.768 0.321 13.641 0.1482 -0.1241 0.1593 53751TIP3 H171316 7.856 0.294 13.668 0.4197 1.3190 0.8557 53751TIP3 H271317 7.779 0.411 13.610 -0.9713 -0.1731 -0.4494 53752TIP3 OH271318 2.564 6.756 13.524 0.5831 0.0576 -0.1827 53752TIP3 H171319 2.616 6.836 13.519 0.3557 0.2022 -0.2208 53752TIP3 H271320 2.551 6.729 13.433 -2.2565 1.8594 -0.4182 53753TIP3 OH271321 9.102 0.673 11.796 -0.8165 0.4583 0.2357 53753TIP3 H171322 9.153 0.696 11.874 1.1009 -0.6444 -0.6364 53753TIP3 H271323 9.086 0.756 11.752 -0.6280 0.9252 1.0349 53754TIP3 OH271324 8.579 3.058 11.289 -0.3827 -0.3441 0.5284 53754TIP3 H171325 8.519 2.998 11.333 -3.8530 1.4127 -1.4111 53754TIP3 H271326 8.602 3.014 11.207 -0.6649 -0.1914 0.3660 53755TIP3 OH271327 0.243 8.430 11.106 -0.3419 0.2127 -0.0885 53755TIP3 H171328 0.283 8.508 11.145 -1.8135 0.7024 0.5122 53755TIP3 H271329 0.153 8.431 11.138 -0.7088 -1.1114 -1.0079 53756TIP3 OH271330 5.769 1.205 8.872 -0.4727 0.4077 0.6757 53756TIP3 H171331 5.840 1.268 8.859 -0.6601 0.3066 -1.1149 53756TIP3 H271332 5.692 1.248 8.833 -0.5826 -0.9455 -0.6797 53757TIP3 OH271333 6.721 2.036 7.976 -0.3319 0.3158 -0.1582 53757TIP3 H171334 6.703 2.110 7.918 -3.1163 -1.0000 -1.1457 53757TIP3 H271335 6.700 2.069 8.063 -1.3669 0.7951 -0.5645 53758TIP3 OH271336 8.174 5.503 12.482 0.0723 -0.2927 -0.1495 53758TIP3 H171337 8.128 5.526 12.401 -1.0162 -0.3560 0.4372 53758TIP3 H271338 8.144 5.569 12.545 2.8491 1.3729 -0.3888 53759TIP3 OH271339 2.089 0.911 12.297 0.6176 0.4197 0.3225 53759TIP3 H171340 2.136 0.923 12.379 -0.6356 0.0016 1.1304 53759TIP3 H271341 1.996 0.919 12.321 0.2424 0.6415 -1.1093 53760TIP3 OH271342 10.836 4.543 14.756 0.5072 0.2263 0.8760 53760TIP3 H171343 10.846 4.606 14.828 -0.3782 -0.3877 1.5583 53760TIP3 H271344 10.845 4.457 14.798 0.1253 -0.1354 0.2304 53761TIP3 OH271345 3.543 0.054 13.628 -0.1904 0.0489 0.5182 53761TIP3 H171346 3.594 0.069 13.549 -0.4972 -0.3593 0.2371 53761TIP3 H271347 3.607 0.025 13.693 0.0402 0.2300 0.3719 53762TIP3 OH271348 2.224 10.384 9.845 0.1099 0.8383 -0.1614 53762TIP3 H171349 2.231 10.311 9.906 -1.4017 -0.4801 -1.4801 53762TIP3 H271350 2.310 10.389 9.803 -0.1409 -1.1112 -1.0004 53763TIP3 OH271351 11.468 0.037 9.763 -0.0970 -0.4789 -0.1475 53763TIP3 H171352 11.490 0.110 9.821 0.0590 0.6075 -1.5269 53763TIP3 H271353 11.414 -0.021 9.817 0.4983 0.2101 1.2318 53764TIP3 OH271354 7.791 3.281 14.370 0.6516 -0.3335 -0.2781 53764TIP3 H171355 7.806 3.292 14.276 1.7282 -0.7942 -0.1697 53764TIP3 H271356 7.854 3.215 14.397 -0.1627 -0.7629 0.6364 53765TIP3 OH271357 7.260 8.046 10.841 0.3441 -0.4589 -0.3423 53765TIP3 H171358 7.344 8.032 10.885 -0.0483 -1.9870 -0.0341 53765TIP3 H271359 7.202 7.979 10.876 -0.1992 -1.3003 -2.6428 53766TIP3 OH271360 9.997 2.828 8.784 -0.2912 0.4957 0.0996 53766TIP3 H171361 9.963 2.890 8.849 -1.3818 -0.1910 0.2131 53766TIP3 H271362 9.919 2.781 8.754 0.1496 0.9492 -1.8874 53767TIP3 OH271363 3.477 9.511 8.981 0.0548 -0.5518 -0.4697 53767TIP3 H171364 3.456 9.602 9.002 1.2089 -0.0147 -1.5044 53767TIP3 H271365 3.500 9.472 9.066 -2.5837 -0.5448 0.3457 53768TIP3 OH271366 7.241 9.381 11.835 0.4413 -0.7285 0.2765 53768TIP3 H171367 7.315 9.414 11.785 1.4769 -1.4362 1.2895 53768TIP3 H271368 7.200 9.316 11.778 1.9270 -1.9262 0.5105 53769TIP3 OH271369 6.541 8.898 8.013 0.1995 -0.1857 0.6176 53769TIP3 H171370 6.532 8.981 8.061 -0.7907 -0.1638 0.3962 53769TIP3 H271371 6.526 8.830 8.079 -0.9615 -0.1578 0.3910 53770TIP3 OH271372 3.067 10.349 14.641 -0.0450 0.2423 0.1157 53770TIP3 H171373 3.104 10.341 14.729 5.7852 1.8745 -1.6713 53770TIP3 H271374 3.043 10.441 14.633 -1.1889 -0.0451 0.1682 53771TIP3 OH271375 1.161 1.450 10.628 -0.1933 -0.1078 0.1119 53771TIP3 H171376 1.095 1.511 10.598 1.5196 1.0648 -1.5173 53771TIP3 H271377 1.150 1.373 10.573 -0.2527 0.0662 -0.1213 53772TIP3 OH271378 9.663 8.396 14.560 -0.7230 0.0440 0.0475 53772TIP3 H171379 9.589 8.389 14.500 0.0252 -1.4816 -0.7523 53772TIP3 H271380 9.683 8.305 14.585 1.8116 0.2366 -0.9679 53773TIP3 OH271381 9.938 7.703 12.272 -0.3316 -0.3631 -0.0597 53773TIP3 H171382 9.899 7.639 12.332 1.0274 1.0189 2.4682 53773TIP3 H271383 10.016 7.659 12.237 -1.8677 -1.6811 -2.0190 53774TIP3 OH271384 2.601 3.647 13.217 -0.0634 0.1241 -0.0895 53774TIP3 H171385 2.681 3.677 13.261 0.5031 -0.4559 -0.7142 53774TIP3 H271386 2.537 3.639 13.288 0.1949 1.3428 0.3145 53775TIP3 OH271387 6.997 10.235 13.719 0.7287 0.1690 -0.7069 53775TIP3 H171388 6.921 10.226 13.662 -1.0516 1.0691 1.4259 53775TIP3 H271389 6.985 10.320 13.762 2.5482 -0.0184 0.2644 53776TIP3 OH271390 3.545 0.334 12.287 0.7551 0.3598 -0.2200 53776TIP3 H171391 3.544 0.428 12.303 -0.5520 0.2258 0.6088 53776TIP3 H271392 3.512 0.325 12.197 -0.0748 0.6530 0.0436 53777TIP3 OH271393 3.975 4.673 12.848 0.3470 0.2324 -0.6170 53777TIP3 H171394 3.945 4.684 12.939 2.8514 -0.3641 0.3634 53777TIP3 H271395 3.989 4.763 12.816 1.2733 0.4326 0.2893 53778TIP3 OH271396 0.059 1.709 14.838 -0.0567 -0.3046 0.1334 53778TIP3 H171397 0.124 1.777 14.855 0.0603 -0.1260 -0.9769 53778TIP3 H271398 0.014 1.696 14.922 1.1747 -0.1864 0.8205 53779TIP3 OH271399 4.104 0.190 11.973 -0.2668 -0.0808 0.1818 53779TIP3 H171400 4.169 0.122 11.958 -1.6073 -0.8394 -3.3365 53779TIP3 H271401 4.145 0.250 12.035 2.6229 -1.9235 0.2424 53780TIP3 OH271402 3.527 10.659 9.253 -0.6242 -0.4549 -0.2587 53780TIP3 H171403 3.478 10.611 9.319 2.0906 -2.3628 0.5424 53780TIP3 H271404 3.606 10.689 9.299 1.5367 -2.1316 -2.5947 53781TIP3 OH271405 1.789 1.548 14.837 -0.2252 -0.0201 0.7250 53781TIP3 H171406 1.717 1.541 14.899 0.6297 -1.1896 1.6212 53781TIP3 H271407 1.752 1.517 14.754 -0.9875 0.2340 0.9636 53782TIP3 OH271408 2.394 4.451 11.963 -0.2544 0.1830 0.0228 53782TIP3 H171409 2.307 4.413 11.967 0.1474 -0.7422 0.3067 53782TIP3 H271410 2.449 4.382 11.926 0.8215 -0.1774 2.1468 53783TIP3 OH271411 6.799 0.725 11.721 0.1142 0.6321 0.2443 53783TIP3 H171412 6.728 0.662 11.707 1.0730 -0.6652 0.9717 53783TIP3 H271413 6.808 0.729 11.816 -0.1249 2.1129 0.2149 53784TIP3 OH271414 3.855 1.988 10.268 -0.3065 0.0220 -0.2953 53784TIP3 H171415 3.804 2.028 10.198 -0.8220 -1.6543 -0.9319 53784TIP3 H271416 3.936 1.961 10.226 0.3386 0.9927 0.2882 53785TIP3 OH271417 6.535 3.942 14.157 -0.4134 0.4741 0.2852 53785TIP3 H171418 6.534 4.038 14.151 -0.8277 0.4455 -0.1263 53785TIP3 H271419 6.557 3.912 14.069 0.6335 0.2039 0.6281 53786TIP3 OH271420 0.152 9.224 11.876 -0.1559 -0.2025 0.2609 53786TIP3 H171421 0.060 9.203 11.886 -0.1432 0.1798 1.4010 53786TIP3 H271422 0.198 9.157 11.926 0.1837 -0.3864 -0.2946 53787TIP3 OH271423 0.859 11.567 9.661 -0.0647 -0.8402 0.1913 53787TIP3 H171424 0.813 11.548 9.743 -1.2884 0.6048 -0.1025 53787TIP3 H271425 0.800 11.537 9.592 -1.3106 2.1833 -0.2334 53788TIP3 OH271426 4.203 9.217 9.716 0.0572 -0.3431 -0.1665 53788TIP3 H171427 4.285 9.168 9.709 0.0098 -0.5808 0.8540 53788TIP3 H271428 4.187 9.249 9.627 0.9808 -0.7326 -0.4852 53789TIP3 OH271429 10.538 2.831 8.653 -0.0915 0.2213 0.3594 53789TIP3 H171430 10.611 2.873 8.698 -1.3621 1.5497 1.3165 53789TIP3 H271431 10.462 2.851 8.709 -1.0341 -1.9750 -0.0349 53790TIP3 OH271432 6.693 1.245 9.698 0.3558 0.4946 -0.5494 53790TIP3 H171433 6.729 1.253 9.610 2.7417 0.1180 0.3252 53790TIP3 H271434 6.759 1.283 9.756 -1.1887 0.8493 1.1123 53791TIP3 OH271435 7.187 7.471 11.800 -0.2603 0.0565 -0.0847 53791TIP3 H171436 7.132 7.406 11.844 -0.8930 0.0233 -0.9045 53791TIP3 H271437 7.195 7.542 11.864 -2.4441 0.6915 -0.4131 53792TIP3 OH271438 2.091 7.145 11.287 0.5311 0.4089 -0.0035 53792TIP3 H171439 2.149 7.177 11.357 -0.3609 0.9601 0.4977 53792TIP3 H271440 2.023 7.211 11.280 0.6489 0.3988 -1.4739 53793TIP3 OH271441 1.568 1.820 12.268 0.3967 0.3426 -0.5561 53793TIP3 H171442 1.563 1.726 12.254 0.5625 -0.4353 3.4240 53793TIP3 H271443 1.478 1.851 12.258 0.0580 -0.5565 -0.3521 53794TIP3 OH271444 1.692 4.714 11.426 0.1072 0.5932 -0.5139 53794TIP3 H171445 1.766 4.718 11.487 -0.8272 1.4076 0.6132 53794TIP3 H271446 1.625 4.665 11.473 -0.1237 -0.0664 -1.4948 53795TIP3 OH271447 9.931 1.213 9.724 0.6138 0.0074 -0.1331 53795TIP3 H171448 9.903 1.299 9.693 -0.8101 -0.6644 -0.8064 53795TIP3 H271449 9.887 1.202 9.808 0.3360 -0.2935 -0.3165 53796TIP3 OH271450 8.653 6.111 11.051 0.5978 -0.1500 -0.1177 53796TIP3 H171451 8.699 6.180 11.003 0.3379 -0.3476 -0.6525 53796TIP3 H271452 8.679 6.125 11.142 1.8703 -0.3897 -0.4307 53797TIP3 OH271453 0.056 3.912 13.119 -0.1568 0.4354 0.5322 53797TIP3 H171454 0.118 3.852 13.160 -1.2430 -0.1522 1.3601 53797TIP3 H271455 0.104 3.994 13.110 0.9232 -0.1739 0.6069 53798TIP3 OH271456 7.225 0.776 9.832 -0.7495 -0.3766 0.2453 53798TIP3 H171457 7.286 0.801 9.763 1.0305 0.0927 1.9213 53798TIP3 H271458 7.147 0.829 9.815 -1.0498 -1.5116 -2.3509 53799TIP3 OH271459 10.299 4.714 10.291 0.1874 -0.2887 0.5390 53799TIP3 H171460 10.304 4.648 10.359 -1.9841 -0.2748 0.8086 53799TIP3 H271461 10.272 4.666 10.212 0.7695 -0.0319 0.1755 53800TIP3 OH271462 1.026 2.905 8.183 0.7750 -0.2400 -0.3376 53800TIP3 H171463 0.951 2.846 8.187 -0.4863 1.3514 0.6533 53800TIP3 H271464 1.092 2.863 8.239 -0.3751 -0.3646 0.9734 53801TIP3 OH271465 0.887 3.779 9.723 0.1438 -0.0351 0.0293 53801TIP3 H171466 0.931 3.696 9.706 2.0181 0.9390 -0.1112 53801TIP3 H271467 0.931 3.814 9.801 -0.4639 0.9305 -0.0492 53802TIP3 OH271468 11.017 8.800 9.170 -0.0976 -0.2345 0.1313 53802TIP3 H171469 10.944 8.755 9.213 1.5764 -3.1871 0.1795 53802TIP3 H271470 11.010 8.771 9.078 0.2983 0.4780 -0.1253 53803TIP3 OH271471 6.630 8.234 11.520 0.1392 0.0730 -0.1716 53803TIP3 H171472 6.717 8.262 11.492 -0.1761 0.6176 -0.6344 53803TIP3 H271473 6.639 8.217 11.613 0.7793 -0.0256 -0.2500 53804TIP3 OH271474 11.293 0.275 11.182 -0.3498 0.8873 0.1270 53804TIP3 H171475 11.218 0.222 11.211 0.4604 -0.5198 -0.2626 53804TIP3 H271476 11.314 0.329 11.258 -1.0183 0.4320 0.6538 53805TIP3 OH271477 0.187 6.151 8.287 0.1646 0.1328 0.2141 53805TIP3 H171478 0.217 6.150 8.378 -1.3572 0.4119 0.7431 53805TIP3 H271479 0.170 6.059 8.266 -1.1257 0.2114 0.8093 53806TIP3 OH271480 7.648 1.355 10.208 0.0961 -0.2582 0.0498 53806TIP3 H171481 7.714 1.360 10.138 0.8083 0.7820 0.7579 53806TIP3 H271482 7.692 1.394 10.284 0.1304 -3.2923 1.7180 53807TIP3 OH271483 6.133 11.445 13.589 -0.4859 -0.5716 0.1050 53807TIP3 H171484 6.175 11.373 13.543 1.2409 0.7913 -0.5752 53807TIP3 H271485 6.050 11.409 13.622 1.2915 -3.5115 1.7631 53808TIP3 OH271486 1.773 9.596 12.930 -0.2841 -0.2942 -0.1299 53808TIP3 H171487 1.714 9.643 12.990 -0.1679 1.2452 -1.1727 53808TIP3 H271488 1.714 9.550 12.870 -0.4010 -0.9583 0.4834 53809TIP3 OH271489 1.841 3.793 8.980 -0.1034 -0.0516 -0.4856 53809TIP3 H171490 1.766 3.797 9.040 -0.9150 0.4074 -1.4810 53809TIP3 H271491 1.901 3.860 9.012 -0.1369 -0.3874 0.2989 53810TIP3 OH271492 1.564 4.002 9.551 -0.1783 -0.1463 0.2134 53810TIP3 H171493 1.568 4.083 9.501 -0.1819 -1.4548 -2.0490 53810TIP3 H271494 1.496 4.018 9.617 0.5303 1.9909 0.4881 53811TIP3 OH271495 2.224 2.394 10.550 -0.3475 0.1893 -0.1927 53811TIP3 H171496 2.261 2.330 10.611 -0.4139 0.5715 0.2631 53811TIP3 H271497 2.292 2.460 10.541 0.3418 -0.6913 -1.8753 53812TIP3 OH271498 6.663 2.703 13.382 -0.4815 -0.3983 -0.5030 53812TIP3 H171499 6.591 2.657 13.425 -0.2753 1.4029 1.9501 53812TIP3 H271500 6.620 2.773 13.332 -0.5143 -0.2686 -0.2926 53813TIP3 OH271501 0.365 9.431 10.720 -0.0680 0.0393 0.0290 53813TIP3 H171502 0.402 9.463 10.637 1.0820 -0.5831 0.2857 53813TIP3 H271503 0.329 9.345 10.698 -1.5293 0.6876 -0.2451 53814TIP3 OH271504 0.834 0.096 12.339 0.5486 -0.1975 0.0145 53814TIP3 H171505 0.924 0.125 12.347 0.2589 0.6534 0.3053 53814TIP3 H271506 0.784 0.176 12.321 -0.0237 -0.7766 -1.1417 53815TIP3 OH271507 8.479 3.710 8.106 0.1981 0.6497 0.0151 53815TIP3 H171508 8.468 3.738 8.015 -0.2957 2.1587 0.5053 53815TIP3 H271509 8.572 3.726 8.124 0.4413 -0.2469 -0.3956 53816TIP3 OH271510 2.457 7.365 11.261 -0.0735 -0.7255 0.0380 53816TIP3 H171511 2.507 7.298 11.215 -0.5642 0.6508 -2.7345 53816TIP3 H271512 2.518 7.437 11.274 -0.3031 -0.5681 0.2679 53817TIP3 OH271513 5.149 9.449 10.720 0.3406 -0.3830 0.0159 53817TIP3 H171514 5.169 9.438 10.627 0.4566 -2.1613 0.2334 53817TIP3 H271515 5.222 9.500 10.754 0.3288 0.2312 -0.8378 53818TIP3 OH271516 4.660 1.701 7.957 0.6327 -0.2231 -0.1348 53818TIP3 H171517 4.567 1.689 7.976 0.9521 -0.8981 1.0649 53818TIP3 H271518 4.705 1.639 8.014 1.8741 0.6350 -0.1382 53819TIP3 OH271519 5.259 2.388 10.238 0.1501 -0.3525 0.4903 53819TIP3 H171520 5.241 2.456 10.303 1.4348 1.0847 -0.5589 53819TIP3 H271521 5.213 2.418 10.159 0.1566 -1.0703 0.2056 53820TIP3 OH271522 4.730 4.954 10.643 0.2858 0.2006 0.3706 53820TIP3 H171523 4.714 4.870 10.686 -2.8738 1.1550 1.4240 53820TIP3 H271524 4.728 5.017 10.715 -0.0415 1.3813 -0.6439 53821TIP3 OH271525 5.597 3.710 8.044 0.0564 0.0694 0.5789 53821TIP3 H171526 5.555 3.650 8.105 0.3567 -2.0420 -1.1671 53821TIP3 H271527 5.527 3.768 8.015 -0.4035 0.1274 1.7695 53822TIP3 OH271528 0.456 6.031 11.270 0.3946 0.1515 0.0344 53822TIP3 H171529 0.471 6.093 11.198 -1.6600 0.1058 -0.4880 53822TIP3 H271530 0.411 5.957 11.229 -0.0731 -0.2425 1.2237 53823TIP3 OH271531 3.257 0.591 14.009 0.0817 -0.3319 0.2085 53823TIP3 H171532 3.215 0.630 13.933 2.2181 -1.3028 -1.5961 53823TIP3 H271533 3.215 0.506 14.020 0.2374 -0.4887 -0.3727 53824TIP3 OH271534 2.043 7.715 11.190 -0.1391 0.1131 -0.1755 53824TIP3 H171535 2.103 7.653 11.149 -1.3302 -0.5233 -0.9940 53824TIP3 H271536 1.972 7.661 11.225 0.4873 0.6935 2.1787 53825TIP3 OH271537 1.898 1.849 11.151 0.1613 -0.4598 0.4515 53825TIP3 H171538 1.950 1.924 11.179 -0.0881 -0.7826 1.8920 53825TIP3 H271539 1.812 1.864 11.192 0.6327 -2.3849 2.3236 53826TIP3 OH271540 0.908 3.069 12.182 0.3046 0.1813 -0.2177 53826TIP3 H171541 0.974 3.079 12.250 0.0002 1.4111 -0.0775 53826TIP3 H271542 0.949 3.013 12.116 0.7327 -0.7303 0.7810 53827TIP3 OH271543 6.464 1.768 10.218 -0.7398 -0.3479 0.1135 53827TIP3 H171544 6.466 1.818 10.300 2.3215 -1.1912 0.6783 53827TIP3 H271545 6.465 1.676 10.246 2.0296 -0.6681 -0.7311 53828TIP3 OH271546 11.488 1.602 10.828 -0.1642 0.0445 -0.1101 53828TIP3 H171547 11.474 1.614 10.734 1.1811 -1.4461 -0.5364 53828TIP3 H271548 11.435 1.526 10.851 -2.1555 1.6014 0.8473 53829TIP3 OH271549 1.943 8.832 12.073 -0.1985 -0.0133 0.2535 53829TIP3 H171550 1.884 8.881 12.017 0.0500 2.2744 1.8626 53829TIP3 H271551 1.888 8.801 12.145 0.1538 0.2890 0.6581 53830TIP3 OH271552 8.470 0.519 8.434 -0.2659 0.4361 0.7882 53830TIP3 H171553 8.505 0.567 8.509 1.9446 0.5640 -0.2372 53830TIP3 H271554 8.392 0.568 8.408 -1.2556 0.2370 3.1106 53831TIP3 OH271555 0.912 9.863 12.736 -0.1027 -0.1510 -0.6160 53831TIP3 H171556 0.847 9.797 12.711 -0.2018 -0.4254 0.3284 53831TIP3 H271557 0.886 9.890 12.824 -0.0052 1.0984 -0.9614 53832TIP3 OH271558 10.289 1.149 15.050 -0.1743 0.3309 -0.5892 53832TIP3 H171559 10.264 1.116 15.136 -0.2369 -1.6733 -1.3329 53832TIP3 H271560 10.384 1.160 15.055 -0.3259 1.3851 0.1001 53833TIP3 OH271561 6.775 1.302 8.464 -0.7529 0.3237 -0.1885 53833TIP3 H171562 6.796 1.216 8.427 0.5818 0.3911 0.3375 53833TIP3 H271563 6.746 1.354 8.389 -0.6584 -0.3088 -0.6751 53834TIP3 OH271564 3.150 8.475 13.533 0.7118 0.3735 0.0711 53834TIP3 H171565 3.156 8.390 13.576 0.5897 0.7077 0.7845 53834TIP3 H271566 3.073 8.516 13.573 -0.9220 -0.2321 -2.2338 53835TIP3 OH271567 6.187 9.760 7.975 -0.0859 -0.6149 0.4331 53835TIP3 H171568 6.243 9.756 8.052 1.6448 1.4366 -0.6128 53835TIP3 H271569 6.220 9.834 7.924 -1.8041 -1.2381 -1.7989 53836TIP3 OH271570 2.233 3.427 8.364 0.7706 -0.6733 0.2474 53836TIP3 H171571 2.251 3.402 8.455 1.2236 -1.0199 0.0620 53836TIP3 H271572 2.213 3.344 8.320 2.5507 -0.7799 -0.4380 53837TIP3 OH271573 2.773 2.203 12.851 -0.0370 0.3187 0.0627 53837TIP3 H171574 2.726 2.126 12.882 2.4926 -1.5583 -0.4417 53837TIP3 H271575 2.768 2.198 12.756 0.1968 0.7365 0.0252 53838TIP3 OH271576 5.593 7.113 11.168 0.4561 -0.1617 -0.0550 53838TIP3 H171577 5.530 7.168 11.213 -0.5395 0.8192 -2.4637 53838TIP3 H271578 5.671 7.114 11.224 -0.2093 2.0885 0.9473 53839TIP3 OH271579 10.326 5.904 13.113 -0.3355 0.0149 -0.3831 53839TIP3 H171580 10.358 5.907 13.023 0.4729 1.1817 -0.0760 53839TIP3 H271581 10.260 5.834 13.113 -0.3948 0.0486 -1.8860 53840TIP3 OH271582 8.684 4.819 10.144 -0.4745 0.2730 -0.1136 53840TIP3 H171583 8.599 4.778 10.130 1.0797 -2.8412 -1.3963 53840TIP3 H271584 8.695 4.820 10.239 -1.1577 -1.1094 0.0020 53841TIP3 OH271585 6.777 8.151 8.759 -0.4131 0.2932 -0.5565 53841TIP3 H171586 6.726 8.089 8.812 -1.1935 1.2249 -0.1690 53841TIP3 H271587 6.711 8.199 8.710 0.0935 1.4224 -0.1734 53842TIP3 OH271588 6.121 6.701 11.514 -0.7632 0.2535 0.2534 53842TIP3 H171589 6.068 6.773 11.549 -0.7005 0.5253 -0.2056 53842TIP3 H271590 6.057 6.638 11.481 -0.8502 -0.4200 1.6369 53843TIP3 OH271591 7.565 7.733 14.116 0.4366 0.3043 -0.5620 53843TIP3 H171592 7.594 7.797 14.181 -0.0488 -0.1777 0.1351 53843TIP3 H271593 7.618 7.753 14.038 1.3163 0.6295 0.0987 53844TIP3 OH271594 5.585 11.163 11.414 -0.1573 0.5352 0.2257 53844TIP3 H171595 5.494 11.166 11.444 -0.3258 -0.0866 -0.1993 53844TIP3 H271596 5.580 11.172 11.319 0.0181 -1.7513 -0.0592 53845TIP3 OH271597 5.823 2.189 14.248 -0.8254 0.4002 0.1350 53845TIP3 H171598 5.826 2.281 14.220 -0.7571 0.1318 -0.7838 53845TIP3 H271599 5.753 2.150 14.195 1.4995 -0.9096 -2.2574 53846TIP3 OH271600 8.569 1.760 12.545 -0.0395 -0.0259 -0.0304 53846TIP3 H171601 8.571 1.816 12.467 0.4705 -0.9859 -0.7275 53846TIP3 H271602 8.480 1.770 12.580 -0.5840 -0.3420 -1.2950 53847TIP3 OH271603 2.148 11.279 13.199 -0.0026 0.1327 -0.3574 53847TIP3 H171604 2.055 11.270 13.217 -0.0370 0.1261 -0.5357 53847TIP3 H271605 2.186 11.195 13.224 0.0589 0.3686 0.3483 53848TIP3 OH271606 3.517 6.268 8.880 0.8720 -0.5089 0.6815 53848TIP3 H171607 3.552 6.256 8.968 -0.4979 1.7352 1.6236 53848TIP3 H271608 3.427 6.235 8.885 0.6094 0.1247 0.3005 53849TIP3 OH271609 4.337 4.874 13.437 0.0731 0.3530 -0.2563 53849TIP3 H171610 4.349 4.783 13.464 -0.4203 0.3577 -0.0096 53849TIP3 H271611 4.390 4.883 13.358 1.0238 0.1545 0.3308 53850TIP3 OH271612 8.833 2.593 14.404 -0.2954 -0.0920 0.5028 53850TIP3 H171613 8.742 2.574 14.423 -0.2442 0.1011 0.9583 53850TIP3 H271614 8.830 2.648 14.326 -0.4328 -1.9948 -0.8950 53851TIP3 OH271615 3.978 4.582 12.224 0.3553 -0.6182 -0.1333 53851TIP3 H171616 4.022 4.644 12.282 1.0016 -2.4194 1.3978 53851TIP3 H271617 3.885 4.597 12.239 0.3905 1.5074 -1.5384 53852TIP3 OH271618 1.264 5.493 13.063 -0.3526 -0.1986 0.6999 53852TIP3 H171619 1.271 5.507 12.969 -0.4214 0.3160 0.7670 53852TIP3 H271620 1.197 5.556 13.091 -0.9831 -0.9675 0.9550 53853TIP3 OH271621 0.109 2.320 9.366 -0.4569 0.1037 -0.1179 53853TIP3 H171622 0.022 2.301 9.330 -1.5364 2.2479 1.1617 53853TIP3 H271623 0.100 2.407 9.404 2.3474 0.4656 -0.1279 53854TIP3 OH271624 4.592 10.286 11.959 -0.0048 0.2457 0.1790 53854TIP3 H171625 4.654 10.241 11.902 -0.7344 1.1424 -1.3756 53854TIP3 H271626 4.573 10.222 12.028 2.1835 -0.2436 0.4080 53855TIP3 OH271627 3.305 9.431 14.812 0.3524 -0.1263 0.1815 53855TIP3 H171628 3.308 9.482 14.892 -0.8325 -2.6301 1.9412 53855TIP3 H271629 3.212 9.420 14.793 0.5748 1.2654 -2.2169 53856TIP3 OH271630 8.134 6.328 13.195 0.0098 0.0073 -0.5279 53856TIP3 H171631 8.076 6.259 13.226 0.9082 -0.4546 0.1976 53856TIP3 H271632 8.204 6.281 13.150 0.1474 0.5085 -0.8451 53857TIP3 OH271633 1.334 2.468 8.975 0.1500 0.0843 -0.1674 53857TIP3 H171634 1.253 2.423 9.002 1.1224 -0.8777 1.2832 53857TIP3 H271635 1.336 2.547 9.028 1.4369 -1.1986 1.8326 53858TIP3 OH271636 10.864 10.856 12.753 -0.3085 -0.5719 0.0302 53858TIP3 H171637 10.864 10.867 12.658 -0.6019 1.5085 0.2031 53858TIP3 H271638 10.949 10.891 12.781 -1.2175 1.2648 0.6781 53859TIP3 OH271639 3.317 6.734 15.028 0.6005 0.1899 0.1748 53859TIP3 H171640 3.394 6.780 14.993 1.8504 -1.3009 0.8043 53859TIP3 H271641 3.348 6.693 15.109 -1.0230 -0.0220 0.7266 53860TIP3 OH271642 2.545 7.688 14.463 -0.2456 0.4368 -0.1089 53860TIP3 H171643 2.614 7.737 14.507 2.5962 -1.8542 -1.6971 53860TIP3 H271644 2.524 7.740 14.386 -0.7108 1.3569 0.6068 53861TIP3 OH271645 8.897 2.656 8.304 0.1394 0.4401 0.0514 53861TIP3 H171646 8.930 2.647 8.215 1.4949 1.8466 0.3666 53861TIP3 H271647 8.942 2.588 8.354 -0.5810 -0.3129 -0.3031 53862TIP3 OH271648 4.780 10.745 10.271 -0.5758 0.4075 -0.0855 53862TIP3 H171649 4.810 10.829 10.306 -1.6862 0.7213 0.1463 53862TIP3 H271650 4.687 10.741 10.294 -1.1806 0.2729 -2.2808 53863TIP3 OH271651 3.929 4.228 14.812 -0.5182 1.2047 -0.4583 53863TIP3 H171652 3.846 4.274 14.826 -1.9796 -1.2408 -0.5755 53863TIP3 H271653 3.976 4.283 14.750 -2.5309 2.1233 -1.2672 53864TIP3 OH271654 6.342 10.464 10.062 -0.2625 -0.3468 -0.1123 53864TIP3 H171655 6.335 10.534 10.127 2.9391 -0.8441 0.9366 53864TIP3 H271656 6.418 10.488 10.009 -0.0964 -2.1900 -0.7803 53865TIP3 OH271657 0.410 11.340 10.496 -0.6294 -0.2612 0.4265 53865TIP3 H171658 0.439 11.249 10.502 1.8907 0.3593 -0.7852 53865TIP3 H271659 0.489 11.391 10.513 -1.7068 1.6878 -0.1193 53866TIP3 OH271660 6.964 7.333 11.868 0.6133 -0.4522 -0.1835 53866TIP3 H171661 6.976 7.239 11.857 -2.9078 -1.1512 0.6583 53866TIP3 H271662 6.921 7.362 11.788 -2.3722 -0.5833 1.2245 53867TIP3 OH271663 10.898 5.235 10.815 -0.2913 0.0065 -0.1816 53867TIP3 H171664 10.809 5.201 10.803 0.1381 -0.5497 -2.0979 53867TIP3 H271665 10.895 5.324 10.779 -0.4701 0.6532 1.3563 53868TIP3 OH271666 5.072 2.305 8.408 0.2155 0.1434 -0.5319 53868TIP3 H171667 5.010 2.233 8.396 -1.0469 0.5170 2.6325 53868TIP3 H271668 5.026 2.381 8.373 0.3807 -0.1245 -1.3530 53869TIP3 OH271669 0.602 7.615 12.174 0.0744 0.5622 -0.3152 53869TIP3 H171670 0.643 7.539 12.133 -2.4746 -0.7810 -0.6413 53869TIP3 H271671 0.646 7.624 12.259 0.9803 -0.7817 -0.6193 53870TIP3 OH271672 0.839 5.177 11.009 -0.5672 0.4759 -0.1721 53870TIP3 H171673 0.764 5.165 11.068 0.4593 -0.4498 1.0241 53870TIP3 H271674 0.894 5.241 11.055 0.7188 -0.9949 0.4065 53871TIP3 OH271675 1.024 6.279 12.808 0.4399 -0.3623 -0.2188 53871TIP3 H171676 0.947 6.316 12.850 -0.1950 0.1774 -1.7643 53871TIP3 H271677 1.090 6.348 12.813 -0.5015 0.7981 -2.4256 53872TIP3 OH271678 0.640 4.610 10.479 -0.0884 -0.6033 0.6167 53872TIP3 H171679 0.696 4.664 10.533 -0.1868 -1.4321 1.5643 53872TIP3 H271680 0.551 4.632 10.507 -0.3735 1.3549 -1.4704 53873TIP3 OH271681 5.338 2.351 15.600 -0.2581 0.0425 -0.3342 53873TIP3 H171682 5.353 2.445 15.616 0.5847 -0.3918 1.6743 53873TIP3 H271683 5.404 2.328 15.535 0.6144 0.5189 0.3524 53874TIP3 OH271684 7.263 3.066 10.702 -0.3321 -0.0841 0.0144 53874TIP3 H171685 7.242 3.101 10.789 -2.3549 1.9624 -1.1656 53874TIP3 H271686 7.315 3.135 10.660 1.7860 -1.6063 -0.0284 53875TIP3 OH271687 0.253 11.606 9.515 -0.5147 -0.2090 0.0286 53875TIP3 H171688 0.178 11.570 9.561 -0.3430 0.0848 0.5414 53875TIP3 H271689 0.274 11.540 9.448 -0.6076 -0.7504 0.5297 53876TIP3 OH271690 9.493 6.637 14.278 -0.0555 -0.1965 0.6370 53876TIP3 H171691 9.421 6.577 14.262 -0.2321 0.1782 0.0078 53876TIP3 H271692 9.473 6.676 14.364 -2.2016 2.0906 -0.7577 53877TIP3 OH271693 1.455 3.641 12.991 0.6079 -0.0855 0.6037 53877TIP3 H171694 1.463 3.566 13.050 -0.3671 -1.1377 -0.5267 53877TIP3 H271695 1.539 3.645 12.945 0.9139 -0.0482 1.1612 53878TIP3 OH271696 8.350 9.679 8.500 -0.1224 -0.2989 -0.4644 53878TIP3 H171697 8.308 9.765 8.491 -2.1672 -1.2743 -0.7609 53878TIP3 H271698 8.283 9.616 8.474 0.9700 -2.0695 0.7309 53879TIP3 OH271699 1.718 5.306 13.775 -0.8737 -0.1411 -0.1660 53879TIP3 H171700 1.788 5.304 13.840 -2.6672 0.6595 1.9057 53879TIP3 H271701 1.747 5.244 13.707 1.4200 -0.4518 0.9903 53880TIP3 OH271702 1.806 0.987 7.093 0.9948 -0.0237 -0.0698 53880TIP3 H171703 1.840 1.075 7.111 -0.5109 0.1827 2.2378 53880TIP3 H271704 1.805 0.945 7.179 0.2419 -1.7625 -0.8993 53881TIP3 OH271705 4.728 9.788 10.024 0.2298 -0.2080 0.2232 53881TIP3 H171706 4.789 9.717 10.045 1.2981 0.9113 1.0226 53881TIP3 H271707 4.686 9.760 9.943 0.8103 -1.6323 0.3826 53882TIP3 OH271708 6.688 5.701 8.978 -0.1904 -0.5036 -0.0632 53882TIP3 H171709 6.595 5.696 8.957 -0.2666 2.2191 -0.8592 53882TIP3 H271710 6.733 5.681 8.896 -0.0505 -1.6605 0.2813 53883TIP3 OH271711 5.623 9.969 9.570 0.0371 -0.0769 -0.5541 53883TIP3 H171712 5.632 9.920 9.488 0.2300 0.9801 -1.1854 53883TIP3 H271713 5.538 10.012 9.564 0.8464 1.5669 -1.1211 53884TIP3 OH271714 4.318 4.614 10.856 -0.3478 -0.5007 0.4219 53884TIP3 H171715 4.327 4.529 10.812 0.9588 -0.3930 0.4329 53884TIP3 H271716 4.246 4.602 10.917 -0.4791 -1.4673 0.0934 53885TIP3 OH271717 6.972 5.608 11.598 -0.0111 -0.2516 -0.1717 53885TIP3 H171718 6.880 5.608 11.624 -0.0833 1.1159 -0.3718 53885TIP3 H271719 7.004 5.695 11.622 1.8138 -1.3724 1.8606 53886TIP3 OH271720 11.543 1.137 11.448 -0.3871 -0.8403 0.1531 53886TIP3 H171721 11.631 1.163 11.422 -1.1061 -0.3642 -1.9602 53886TIP3 H271722 11.537 1.045 11.423 -1.2130 -0.2777 -1.9085 53887TIP3 OH271723 2.901 5.606 11.674 -0.2647 -0.1713 0.0058 53887TIP3 H171724 2.896 5.521 11.631 -0.9885 0.0371 -0.3403 53887TIP3 H271725 2.935 5.587 11.761 -0.1834 -0.7834 -0.1553 53888TIP3 OH271726 5.085 7.474 10.790 -0.2657 -0.0480 -0.2354 53888TIP3 H171727 5.091 7.514 10.877 -3.3535 1.7733 -0.7307 53888TIP3 H271728 5.087 7.548 10.729 2.9861 -1.3351 -1.9489 53889TIP3 OH271729 0.491 0.496 13.308 -0.0343 0.0915 0.4934 53889TIP3 H171730 0.536 0.441 13.373 0.5309 0.6633 0.5922 53889TIP3 H271731 0.546 0.574 13.300 -0.0572 -0.0033 -0.7390 53890TIP3 OH271732 3.983 1.943 9.276 0.3579 -0.0231 -0.4259 53890TIP3 H171733 3.928 1.867 9.257 0.2739 0.0470 -0.4622 53890TIP3 H271734 3.924 2.018 9.269 -0.0471 -0.0975 1.6282 53891TIP3 OH271735 1.629 4.200 8.157 0.6309 0.3048 1.0377 53891TIP3 H171736 1.693 4.263 8.123 -0.0861 1.8046 2.3237 53891TIP3 H271737 1.546 4.248 8.155 -0.3062 -1.2702 0.3237 53892TIP3 OH271738 3.388 0.262 12.498 -0.4706 0.3112 -0.5489 53892TIP3 H171739 3.379 0.170 12.521 -1.7816 0.3335 -0.8979 53892TIP3 H271740 3.436 0.261 12.415 0.9217 0.0420 0.2350 53893TIP3 OH271741 4.755 10.742 11.944 -0.4698 -0.2904 -0.3766 53893TIP3 H171742 4.778 10.826 11.904 -1.0914 1.1456 2.0594 53893TIP3 H271743 4.839 10.698 11.958 0.1380 1.0971 0.6145 53894TIP3 OH271744 6.345 10.579 7.968 -0.7967 0.2632 0.0353 53894TIP3 H171745 6.315 10.590 8.058 -1.5930 -0.1805 -0.1678 53894TIP3 H271746 6.308 10.655 7.922 -1.0337 0.0848 -0.0714 53895TIP3 OH271747 7.086 4.970 9.766 0.5269 -0.1594 0.2966 53895TIP3 H171748 7.099 4.896 9.707 2.3888 -0.1197 0.5912 53895TIP3 H271749 7.113 5.046 9.714 0.0475 0.1357 0.4795 53896TIP3 OH271750 4.061 0.639 12.555 0.1296 0.4904 -0.2593 53896TIP3 H171751 4.084 0.731 12.538 0.6238 0.3419 -0.4176 53896TIP3 H271752 4.139 0.602 12.596 -0.7110 0.5988 1.5245 53897TIP3 OH271753 8.294 9.276 8.333 0.5937 -0.0530 -0.0130 53897TIP3 H171754 8.307 9.271 8.238 1.9601 -0.6706 0.1802 53897TIP3 H271755 8.242 9.199 8.354 -1.1511 0.9560 -0.4445 53898TIP3 OH271756 8.171 0.394 11.258 -0.3368 -0.4546 0.1250 53898TIP3 H171757 8.169 0.425 11.168 0.1474 -0.2504 0.1776 53898TIP3 H271758 8.236 0.324 11.257 0.6987 0.4702 0.5853 53899TIP3 OH271759 10.582 4.898 12.945 -0.5897 -0.2197 -0.3948 53899TIP3 H171760 10.539 4.815 12.963 -0.1466 -0.2292 0.6870 53899TIP3 H271761 10.615 4.889 12.855 -1.6280 -0.7262 -0.7352 53900TIP3 OH271762 9.314 8.093 13.596 0.5284 0.2378 0.8921 53900TIP3 H171763 9.402 8.058 13.579 0.1942 -1.3304 2.0922 53900TIP3 H271764 9.270 8.089 13.511 0.8219 -1.4701 0.7827 53901TIP3 OH271765 10.491 4.512 11.501 -0.0635 -0.1969 0.0963 53901TIP3 H171766 10.559 4.466 11.452 0.2215 -1.1031 1.2859 53901TIP3 H271767 10.534 4.591 11.534 0.1660 -0.3309 0.1183 53902TIP3 OH271768 6.121 2.524 13.861 0.4915 -0.8044 -0.1206 53902TIP3 H171769 6.026 2.538 13.854 0.6968 -0.0238 -1.6392 53902TIP3 H271770 6.140 2.456 13.797 1.0671 -0.3605 -0.4324 53903TIP3 OH271771 6.139 5.832 13.623 0.1891 -0.1839 -0.4471 53903TIP3 H171772 6.076 5.805 13.691 0.2270 0.0745 -0.3086 53903TIP3 H271773 6.104 5.795 13.542 0.6884 -1.3825 -0.1333 53904TIP3 OH271774 4.884 2.458 11.876 -0.4095 0.0968 -0.2360 53904TIP3 H171775 4.927 2.542 11.865 0.1171 -0.4999 -3.6130 53904TIP3 H271776 4.955 2.396 11.892 -0.5077 -0.1287 -0.6580 53905TIP3 OH271777 10.642 3.664 9.951 -0.0883 0.6949 -0.8023 53905TIP3 H171778 10.563 3.613 9.933 -0.2410 1.0152 -1.0673 53905TIP3 H271779 10.713 3.612 9.913 0.0261 -0.2862 0.6629 53906TIP3 OH271780 7.111 4.724 9.294 -0.3405 -0.1769 -0.1714 53906TIP3 H171781 7.196 4.694 9.261 -0.8574 -1.0841 -0.7072 53906TIP3 H271782 7.049 4.701 9.225 -1.2474 -0.8774 0.8405 53907TIP3 OH271783 6.242 11.538 7.822 -0.3770 0.4325 -0.2754 53907TIP3 H171784 6.228 11.444 7.813 -0.2723 0.1891 1.7331 53907TIP3 H271785 6.244 11.571 7.732 -1.8532 -1.2519 -0.9767 53908TIP3 OH271786 4.467 10.871 13.202 -0.2733 0.4998 0.6688 53908TIP3 H171787 4.482 10.965 13.212 -0.4855 0.7400 -1.0404 53908TIP3 H271788 4.554 10.834 13.189 -0.3854 0.8188 -1.1763 53909TIP3 OH271789 2.767 11.418 14.245 0.3182 0.3610 0.3035 53909TIP3 H171790 2.741 11.379 14.329 -0.6617 -0.7527 -0.4887 53909TIP3 H271791 2.706 11.382 14.182 2.2320 -0.3696 -1.2496 53910TIP3 OH271792 11.003 11.499 12.492 0.4809 0.0366 -0.0160 53910TIP3 H171793 10.971 11.582 12.454 0.2626 -0.2636 -0.5118 53910TIP3 H271794 11.049 11.457 12.420 0.0178 -0.5725 0.0356 53911TIP3 OH271795 0.342 8.423 13.582 0.2314 0.1445 0.3656 53911TIP3 H171796 0.284 8.449 13.653 0.3332 -1.5561 1.1034 53911TIP3 H271797 0.309 8.470 13.506 -0.6151 1.0694 1.2775 53912TIP3 OH271798 1.835 8.813 14.940 0.0495 0.1758 -0.0736 53912TIP3 H171799 1.811 8.721 14.937 -2.9992 0.8440 0.7291 53912TIP3 H271800 1.758 8.860 14.909 0.6225 2.5408 1.7346 53913TIP3 OH271801 10.623 6.316 12.812 0.4213 0.0594 0.3017 53913TIP3 H171802 10.663 6.247 12.758 -0.6612 -0.3835 0.0517 53913TIP3 H271803 10.533 6.322 12.781 -0.1444 0.0196 1.8484 53914TIP3 OH271804 9.427 8.803 11.395 -0.3468 0.2626 0.2221 53914TIP3 H171805 9.493 8.756 11.447 0.8556 0.1457 -1.3410 53914TIP3 H271806 9.475 8.874 11.353 -1.3852 0.6532 -0.3404 53915TIP3 OH271807 11.077 10.871 9.133 0.0477 0.2679 0.2299 53915TIP3 H171808 11.139 10.943 9.139 0.7261 -0.1199 -1.4700 53915TIP3 H271809 11.130 10.795 9.111 -0.9768 -0.1445 -0.9392 53916TIP3 OH271810 0.776 6.801 10.560 -0.4370 -0.2281 0.0342 53916TIP3 H171811 0.688 6.765 10.572 -0.2087 -0.4391 1.2708 53916TIP3 H271812 0.835 6.731 10.589 0.0506 0.6465 1.2570 53917TIP3 OH271813 3.211 3.405 12.583 -0.4990 0.3429 0.6678 53917TIP3 H171814 3.148 3.425 12.653 1.1494 1.4123 1.9365 53917TIP3 H271815 3.290 3.453 12.609 0.2139 0.6738 -1.9070 53918TIP3 OH271816 6.401 0.562 7.967 0.7244 0.1074 -0.3607 53918TIP3 H171817 6.425 0.640 7.917 2.2533 0.6048 1.0622 53918TIP3 H271818 6.397 0.592 8.058 1.1617 -1.4272 0.1946 53919TIP3 OH271819 4.102 1.209 9.038 -0.1286 0.6197 -0.0750 53919TIP3 H171820 4.045 1.267 8.989 -3.3161 0.0674 2.6124 53919TIP3 H271821 4.143 1.153 8.972 -1.3432 2.2019 -2.2780 53920TIP3 OH271822 0.242 0.270 14.533 0.3435 0.5460 -0.2486 53920TIP3 H171823 0.230 0.315 14.617 -1.5602 -0.0986 -0.1358 53920TIP3 H271824 0.326 0.302 14.501 1.0880 0.8745 1.8579 53921TIP3 OH271825 3.651 4.898 12.842 0.0161 -0.6147 -0.1921 53921TIP3 H171826 3.566 4.938 12.824 -0.2341 -0.2285 1.6378 53921TIP3 H271827 3.630 4.821 12.895 0.8063 -0.3753 0.4903 53922TIP3 OH271828 5.456 8.494 13.861 0.7284 0.5824 0.0454 53922TIP3 H171829 5.424 8.575 13.822 -1.6841 -0.2892 0.0402 53922TIP3 H271830 5.452 8.429 13.791 2.3358 0.3352 0.1315 53923TIP3 OH271831 7.621 1.689 12.558 0.3547 0.0158 0.3458 53923TIP3 H171832 7.626 1.781 12.583 1.4196 0.4591 -1.3300 53923TIP3 H271833 7.565 1.688 12.481 1.4333 -0.5042 -0.4714 53924TIP3 OH271834 5.046 10.412 9.676 0.0958 -0.6358 -0.1785 53924TIP3 H171835 4.990 10.389 9.602 0.2167 0.0936 -0.5050 53924TIP3 H271836 5.058 10.330 9.724 -1.5267 -0.7581 0.0871 53925TIP3 OH271837 9.001 0.210 9.745 -1.0468 0.3957 0.1406 53925TIP3 H171838 9.041 0.203 9.832 -1.1654 0.7968 0.2303 53925TIP3 H271839 9.016 0.125 9.704 0.2770 0.6719 0.0056 53926TIP3 OH271840 5.986 9.426 8.946 0.3467 0.0410 0.1156 53926TIP3 H171841 6.007 9.487 8.875 -1.4773 -0.7777 -1.2101 53926TIP3 H271842 5.970 9.483 9.022 -0.1557 1.1408 -0.7853 53927TIP3 OH271843 4.882 3.667 9.513 -0.4333 0.3629 0.0432 53927TIP3 H171844 4.791 3.698 9.521 -1.0386 -1.3549 0.1060 53927TIP3 H271845 4.894 3.656 9.418 -1.2526 -2.0428 0.1682 53928TIP3 OH271846 5.233 6.172 11.950 0.0811 -0.7503 0.1571 53928TIP3 H171847 5.185 6.173 11.867 -0.0364 -2.0455 0.1968 53928TIP3 H271848 5.314 6.219 11.931 0.5542 -1.9730 -1.0132 53929TIP3 OH271849 9.347 7.485 11.567 -0.1634 -0.1161 -0.0108 53929TIP3 H171850 9.339 7.540 11.490 -2.1175 0.2530 0.3883 53929TIP3 H271851 9.265 7.434 11.568 0.1513 -0.6394 1.4078 53930TIP3 OH271852 10.777 3.720 11.931 -0.0746 0.4115 -0.1537 53930TIP3 H171853 10.695 3.769 11.943 -0.9812 -1.0468 -0.2327 53930TIP3 H271854 10.790 3.719 11.836 0.7954 1.8108 -0.0789 53931TIP3 OH271855 8.047 3.933 8.259 0.0584 -0.0665 -0.1009 53931TIP3 H171856 8.005 3.947 8.174 -2.6406 -2.1859 0.7297 53931TIP3 H271857 8.122 3.877 8.240 1.9542 2.7003 -1.4650 53932TIP3 OH271858 6.101 8.413 13.462 -0.3629 -0.0515 0.4385 53932TIP3 H171859 6.044 8.387 13.389 0.6166 -2.9643 0.5886 53932TIP3 H271860 6.122 8.505 13.444 -0.0018 -0.6867 -3.0932 53933TIP3 OH271861 5.679 4.221 10.591 -0.2116 -0.2989 -0.0151 53933TIP3 H171862 5.702 4.305 10.551 -0.5258 -0.1934 0.0196 53933TIP3 H271863 5.760 4.171 10.591 -0.3985 -0.6337 -1.5818 53934TIP3 OH271864 7.786 0.213 14.589 0.2618 0.0849 -1.3384 53934TIP3 H171865 7.787 0.148 14.519 -1.0891 -0.8910 -0.5030 53934TIP3 H271866 7.799 0.163 14.669 3.3765 1.3493 -0.8970 53935TIP3 OH271867 10.760 4.650 8.394 0.1209 0.0327 -0.6090 53935TIP3 H171868 10.683 4.605 8.428 -1.7958 2.7273 -0.9856 53935TIP3 H271869 10.784 4.602 8.315 0.3947 -2.2789 0.8050 53936TIP3 OH271870 8.014 6.645 12.705 -0.4413 0.5375 0.1532 53936TIP3 H171871 8.101 6.608 12.693 -0.0102 1.7474 -0.6468 53936TIP3 H271872 8.025 6.710 12.774 -0.5239 1.2370 -0.4819 53937TIP3 OH271873 4.783 10.783 10.805 0.6472 0.2287 0.0232 53937TIP3 H171874 4.781 10.877 10.789 -2.7565 0.2022 -0.4289 53937TIP3 H271875 4.801 10.744 10.719 -1.7588 0.4633 -0.6594 53938TIP3 OH271876 2.146 9.388 10.454 0.6106 0.0935 0.1892 53938TIP3 H171877 2.217 9.410 10.393 0.0391 -0.6254 -0.7610 53938TIP3 H271878 2.192 9.361 10.534 1.3936 0.3033 -0.1731 53939TIP3 OH271879 6.694 9.519 8.228 -0.3895 0.0103 -0.6247 53939TIP3 H171880 6.721 9.588 8.169 -0.2074 0.3343 -0.1681 53939TIP3 H271881 6.722 9.438 8.185 0.2291 0.2722 -0.7275 53940TIP3 OH271882 7.004 1.063 14.710 0.3825 0.1979 -0.0993 53940TIP3 H171883 7.017 1.142 14.761 -1.4461 -0.8176 2.1360 53940TIP3 H271884 7.057 0.996 14.753 3.2047 0.4070 -2.9084 53941TIP3 OH271885 11.181 5.364 10.985 0.2444 0.2462 0.6326 53941TIP3 H171886 11.212 5.368 11.076 -0.9063 -0.7096 1.0976 53941TIP3 H271887 11.101 5.416 10.985 1.5545 2.3979 -0.4738 53942TIP3 OH271888 8.219 9.622 11.229 -0.3041 -0.2405 0.4626 53942TIP3 H171889 8.204 9.550 11.167 -2.3519 -1.9917 2.7605 53942TIP3 H271890 8.283 9.678 11.186 1.7103 -3.6046 -1.3821 53943TIP3 OH271891 9.647 7.565 14.356 0.2692 -0.4279 -0.7098 53943TIP3 H171892 9.704 7.496 14.322 1.6804 -0.4583 1.5390 53943TIP3 H271893 9.602 7.525 14.430 -0.2324 0.5644 -0.4598 53944TIP3 OH271894 2.172 6.388 12.280 -0.0866 0.0388 -0.3182 53944TIP3 H171895 2.215 6.458 12.329 1.6699 -1.5127 0.5320 53944TIP3 H271896 2.103 6.357 12.339 -0.5929 0.7626 -0.5213 53945TIP3 OH271897 3.091 4.328 8.654 0.5350 0.2532 0.1581 53945TIP3 H171898 3.151 4.391 8.694 1.9148 -0.5360 -0.6003 53945TIP3 H271899 3.147 4.271 8.602 -0.8523 -0.7161 -0.3338 53946TIP3 OH271900 2.005 11.105 9.877 0.0561 0.2756 0.1463 53946TIP3 H171901 2.059 11.055 9.937 0.1794 -1.9057 -1.6328 53946TIP3 H271902 2.064 11.169 9.838 0.6180 -0.0834 0.4005 53947TIP3 OH271903 3.187 9.901 11.442 -0.1721 0.6797 0.1365 53947TIP3 H171904 3.113 9.916 11.384 0.2502 0.4977 -0.4578 53947TIP3 H271905 3.150 9.906 11.530 -0.9029 0.5051 -0.1563 53948TIP3 OH271906 9.188 1.854 12.191 -0.5102 0.1808 -0.4385 53948TIP3 H171907 9.131 1.927 12.213 -0.7815 -0.1653 0.0273 53948TIP3 H271908 9.265 1.866 12.246 -1.8206 -1.5067 1.9210 53949TIP3 OH271909 9.872 1.864 7.429 0.6039 -0.1267 -0.1080 53949TIP3 H171910 9.795 1.908 7.465 1.3634 1.5460 -0.4439 53949TIP3 H271911 9.850 1.771 7.433 -1.3674 0.2912 -0.0531 53950TIP3 OH271912 1.166 3.363 9.475 -0.2480 -0.1017 0.6376 53950TIP3 H171913 1.148 3.454 9.497 2.1552 0.8758 -1.0253 53950TIP3 H271914 1.180 3.320 9.560 -1.2835 1.0786 1.4402 53951TIP3 OH271915 8.493 2.785 10.202 -0.4137 -0.1468 0.2945 53951TIP3 H171916 8.497 2.690 10.216 1.8680 0.1734 2.7903 53951TIP3 H271917 8.407 2.811 10.234 -0.0915 -1.1347 2.1179 53952TIP3 OH271918 8.420 6.064 7.652 -0.2929 -0.3199 -0.0311 53952TIP3 H171919 8.387 6.150 7.626 -1.7721 -0.5835 0.8332 53952TIP3 H271920 8.391 6.054 7.743 2.9168 -0.2628 1.1270 53953TIP3 OH271921 10.356 11.348 11.355 0.2351 0.1366 0.0817 53953TIP3 H171922 10.332 11.398 11.277 0.5091 0.1365 0.0002 53953TIP3 H271923 10.347 11.412 11.427 -0.1124 0.1089 0.0657 53954TIP3 OH271924 9.161 3.620 8.969 0.1392 0.5022 0.8804 53954TIP3 H171925 9.080 3.615 8.919 -0.8430 0.6855 2.3648 53954TIP3 H271926 9.229 3.592 8.909 -0.7936 1.8826 -0.9039 53955TIP3 OH271927 1.071 1.184 12.536 0.0050 1.2045 -0.1226 53955TIP3 H171928 1.074 1.103 12.484 3.3436 0.2295 1.2920 53955TIP3 H271929 0.981 1.187 12.569 -0.7674 -0.8980 -1.7387 53956TIP3 OH271930 7.179 5.183 10.016 0.1121 0.3449 -0.0532 53956TIP3 H171931 7.199 5.276 10.005 0.3529 0.6858 2.6728 53956TIP3 H271932 7.092 5.181 10.057 0.0089 -0.6434 -0.2791 53957TIP3 OH271933 7.896 7.917 11.717 -0.4446 -0.6409 0.2611 53957TIP3 H171934 7.958 7.884 11.782 -1.7991 -1.5794 1.1224 53957TIP3 H271935 7.894 8.011 11.732 -1.2693 -0.9014 2.1298 53958TIP3 OH271936 7.858 4.772 14.420 0.1863 -0.0289 0.2008 53958TIP3 H171937 7.895 4.761 14.507 -0.8138 -3.0340 0.3844 53958TIP3 H271938 7.911 4.715 14.364 0.2028 1.0923 -0.9627 53959TIP3 OH271939 7.536 9.184 13.389 0.8405 -0.6047 0.1449 53959TIP3 H171940 7.534 9.279 13.377 0.7196 -0.7912 -1.6127 53959TIP3 H271941 7.558 9.150 13.302 1.5329 -2.1600 0.9088 53960TIP3 OH271942 4.997 0.493 14.168 0.2937 -0.7087 -0.2122 53960TIP3 H171943 4.972 0.419 14.112 1.1001 0.5844 -2.4123 53960TIP3 H271944 5.081 0.468 14.205 -1.0278 -2.3187 1.9827 53961TIP3 OH271945 10.046 8.848 13.252 -0.1144 -0.1816 -0.0758 53961TIP3 H171946 10.114 8.807 13.303 -0.7538 -0.8674 0.2430 53961TIP3 H271947 10.083 8.932 13.224 0.6440 -0.3065 0.5481 53962TIP3 OH271948 0.801 8.810 11.653 -0.3038 -0.5823 -0.4034 53962TIP3 H171949 0.833 8.772 11.571 -0.2212 -0.6793 -0.3266 53962TIP3 H271950 0.812 8.904 11.642 1.3209 -0.6609 0.1552 53963TIP3 OH271951 3.200 4.670 11.036 -0.4083 0.2774 0.2790 53963TIP3 H171952 3.185 4.596 10.977 -3.3243 -0.3363 1.5961 53963TIP3 H271953 3.212 4.630 11.122 0.7759 1.2718 0.6054 53964TIP3 OH271954 1.103 2.109 11.468 0.2926 -0.1909 -0.1153 53964TIP3 H171955 1.131 2.040 11.408 -0.0873 0.4194 -1.0185 53964TIP3 H271956 1.028 2.150 11.424 -0.5572 -0.2876 1.1692 53965TIP3 OH271957 1.669 5.520 13.600 -0.1529 -0.0532 0.2443 53965TIP3 H171958 1.699 5.457 13.665 -0.8576 -0.3427 0.2986 53965TIP3 H271959 1.747 5.573 13.580 0.2187 -0.3544 0.8624 53966TIP3 OH271960 6.629 1.870 9.688 0.7729 0.0480 -0.5652 53966TIP3 H171961 6.604 1.820 9.766 0.3212 -0.4758 -1.0356 53966TIP3 H271962 6.722 1.890 9.701 1.2024 -1.6532 -0.7365 53967TIP3 OH271963 2.654 4.714 10.372 0.0313 0.7561 0.3010 53967TIP3 H171964 2.604 4.795 10.366 -0.0510 0.7113 0.3748 53967TIP3 H271965 2.644 4.673 10.286 0.1066 0.8439 0.2508 53968TIP3 OH271966 4.299 0.176 14.515 -0.1351 -0.3416 0.5891 53968TIP3 H171967 4.227 0.211 14.568 0.9253 -0.5445 2.2378 53968TIP3 H271968 4.262 0.097 14.475 -0.7600 -0.6453 1.7048 53969TIP3 OH271969 4.531 10.876 10.569 -0.0082 0.1435 -0.4374 53969TIP3 H171970 4.571 10.803 10.616 -1.7728 0.1492 1.1746 53969TIP3 H271971 4.530 10.848 10.477 1.3560 -0.8735 -0.1702 53970TIP3 OH271972 2.572 0.162 13.446 0.0497 -0.3254 -0.3814 53970TIP3 H171973 2.561 0.257 13.453 -2.3076 -0.5502 -0.3774 53970TIP3 H271974 2.557 0.130 13.535 1.3310 -0.6993 -0.2807 53971TIP3 OH271975 4.285 4.117 12.271 -0.1440 0.6195 -0.8794 53971TIP3 H171976 4.302 4.194 12.325 0.4581 -0.7611 1.0321 53971TIP3 H271977 4.370 4.094 12.233 0.0571 -0.0007 -0.1062 53972TIP3 OH271978 5.819 9.384 12.950 -0.2763 0.6892 -0.1016 53972TIP3 H171979 5.859 9.465 12.917 2.0262 -0.8922 -1.5261 53972TIP3 H271980 5.819 9.394 13.045 1.9467 1.5638 -0.1370 53973TIP3 OH271981 3.741 9.427 11.947 0.0921 -0.3849 0.0253 53973TIP3 H171982 3.748 9.417 12.042 -1.3176 0.0946 0.1904 53973TIP3 H271983 3.821 9.385 11.913 1.1918 0.4368 1.4666 53974TIP3 OH271984 4.098 1.989 7.933 -0.3069 -0.0147 0.2883 53974TIP3 H171985 4.009 2.022 7.942 -0.6498 -0.0824 -2.1390 53974TIP3 H271986 4.096 1.903 7.976 -1.1694 0.3144 0.9413 53975TIP3 OH271987 8.097 3.089 15.260 -1.1365 0.1639 -0.0761 53975TIP3 H171988 8.033 3.038 15.210 -0.9146 -0.8548 0.6523 53975TIP3 H271989 8.182 3.064 15.223 -1.0508 0.3462 -0.0075 53976TIP3 OH271990 3.946 8.516 12.063 0.1822 -0.3470 -0.2609 53976TIP3 H171991 3.931 8.430 12.101 -2.4437 -1.1761 -2.7520 53976TIP3 H271992 4.002 8.500 11.987 -2.0691 -0.3823 -2.0438 53977TIP3 OH271993 0.486 6.828 10.170 0.2435 -0.4708 0.2303 53977TIP3 H171994 0.524 6.855 10.086 0.7472 -0.8948 0.3238 53977TIP3 H271995 0.440 6.907 10.201 1.9782 0.4136 0.6602 53978TIP3 OH271996 0.870 1.471 13.409 -0.3267 -0.2197 -0.2615 53978TIP3 H171997 0.896 1.473 13.501 -1.2093 0.1917 -0.0161 53978TIP3 H271998 0.791 1.417 13.407 0.5741 -1.5805 -1.0265 53979TIP3 OH271999 1.010 2.664 12.156 -0.2512 0.2676 0.0128 53979TIP3 H172000 1.010 2.742 12.100 -0.4700 -0.6681 -1.3480 53979TIP3 H272001 1.027 2.592 12.096 -1.1571 -0.8674 1.0602 53980TIP3 OH272002 10.080 2.743 12.492 -0.4148 -0.3440 0.0407 53980TIP3 H172003 10.101 2.762 12.584 -0.5843 0.3427 -0.0566 53980TIP3 H272004 9.998 2.692 12.496 -1.1460 0.8158 0.2198 53981TIP3 OH272005 10.836 0.887 11.763 0.3860 0.3143 -0.3820 53981TIP3 H172006 10.823 0.816 11.700 -0.1114 0.3186 -0.2876 53981TIP3 H272007 10.780 0.958 11.730 0.8077 0.6330 -0.4269 53982TIP3 OH272008 8.796 8.842 14.133 0.0358 -0.0557 -0.3628 53982TIP3 H172009 8.823 8.803 14.050 0.6975 0.7333 -0.5364 53982TIP3 H272010 8.835 8.786 14.200 -0.6014 -0.7659 -0.5770 53983TIP3 OH272011 4.292 4.859 10.730 0.1001 0.0512 -0.0563 53983TIP3 H172012 4.305 4.773 10.770 1.0534 0.9714 1.7433 53983TIP3 H272013 4.318 4.848 10.639 -1.0919 -1.8739 -0.2173 53984TIP3 OH272014 2.983 9.271 9.077 0.0923 -0.2282 0.1133 53984TIP3 H172015 2.999 9.191 9.127 1.6542 0.2783 0.4624 53984TIP3 H272016 2.951 9.333 9.143 2.4938 0.5493 0.6237 53985TIP3 OH272017 4.071 4.852 13.339 0.1487 -0.2367 0.0476 53985TIP3 H172018 4.125 4.909 13.284 0.6772 0.8489 1.5951 53985TIP3 H272019 4.119 4.848 13.422 -1.9418 0.4569 1.3557 53986TIP3 OH272020 1.929 7.756 9.594 0.2439 -0.1158 -0.7454 53986TIP3 H172021 1.916 7.850 9.611 2.4053 -0.1460 1.7832 53986TIP3 H272022 1.994 7.754 9.524 -1.5169 0.1548 -2.4866 53987TIP3 OH272023 3.916 0.361 12.732 -0.0071 -0.3724 -0.1490 53987TIP3 H172024 3.975 0.394 12.799 -2.6106 1.0294 1.6424 53987TIP3 H272025 3.940 0.408 12.652 2.4201 -1.2457 -0.0144 53988TIP3 OH272026 5.004 0.269 11.834 0.1720 0.3824 -0.2029 53988TIP3 H172027 4.982 0.322 11.758 0.9232 -0.6275 -1.1668 53988TIP3 H272028 5.100 0.264 11.833 0.1458 -0.5195 0.1707 53989TIP3 OH272029 9.713 2.832 10.044 0.7637 0.1898 -0.1137 53989TIP3 H172030 9.776 2.900 10.017 0.2999 0.1083 -1.4588 53989TIP3 H272031 9.768 2.764 10.085 1.4349 0.5564 -0.3799 53990TIP3 OH272032 2.868 11.487 10.544 0.1793 0.4173 0.2497 53990TIP3 H172033 2.933 11.546 10.582 0.2506 2.3424 -2.6070 53990TIP3 H272034 2.787 11.506 10.591 0.8910 0.4093 1.5331 53991TIP3 OH272035 6.383 5.440 15.576 0.4618 0.0195 -0.9835 53991TIP3 H172036 6.366 5.523 15.621 0.7446 -0.6075 0.3270 53991TIP3 H272037 6.351 5.454 15.487 0.7383 1.6211 -0.8664 53992TIP3 OH272038 5.173 5.338 8.054 0.1632 -0.4356 -0.0268 53992TIP3 H172039 5.172 5.434 8.058 0.1951 -0.3897 -0.9610 53992TIP3 H272040 5.144 5.310 8.141 1.5860 0.4171 0.7530 53993TIP3 OH272041 5.021 0.427 9.536 -0.4577 0.2489 0.2887 53993TIP3 H172042 4.972 0.487 9.481 -0.7157 -0.0409 0.2007 53993TIP3 H272043 4.955 0.368 9.573 -0.1404 -0.4009 -0.1542 53994TIP3 OH272044 10.555 1.131 13.123 0.0703 0.8989 0.4276 53994TIP3 H172045 10.487 1.168 13.066 0.4116 -0.1923 -0.7403 53994TIP3 H272046 10.635 1.174 13.095 0.1290 0.8923 0.5875 53995TIP3 OH272047 8.565 8.573 14.848 -0.0034 -0.1876 -0.5143 53995TIP3 H172048 8.609 8.652 14.879 -0.6748 -0.7187 2.1013 53995TIP3 H272049 8.493 8.605 14.794 1.8412 0.7760 -2.5243 53996TIP3 OH272050 4.836 8.819 7.667 0.4409 0.2415 -0.6844 53996TIP3 H172051 4.867 8.900 7.707 1.5924 -0.8509 0.7768 53996TIP3 H272052 4.913 8.783 7.622 0.6083 -1.1152 0.5971 53997TIP3 OH272053 5.229 8.135 14.633 0.2640 0.3492 0.0281 53997TIP3 H172054 5.267 8.216 14.668 0.1877 -0.1421 1.2949 53997TIP3 H272055 5.141 8.160 14.605 0.1623 0.6553 0.6170 53998TIP3 OH272056 9.989 10.684 7.694 0.2380 -0.3748 0.0030 53998TIP3 H172057 10.018 10.631 7.620 -1.6645 0.8189 -1.6915 53998TIP3 H272058 9.994 10.774 7.663 -1.7249 0.0847 0.8442 53999TIP3 OH272059 1.044 10.919 11.156 0.2284 0.1291 -0.1900 53999TIP3 H172060 1.099 10.940 11.080 -0.1553 -0.0920 -0.5321 53999TIP3 H272061 1.080 10.973 11.226 0.6701 0.2431 -0.4928 54000TIP3 OH272062 0.806 3.647 10.224 -0.3662 0.8836 0.0900 54000TIP3 H172063 0.716 3.630 10.254 -0.4469 0.3926 -0.4110 54000TIP3 H272064 0.818 3.588 10.150 0.8584 -0.1015 1.0248 54001TIP3 OH272065 7.666 5.483 10.655 -0.3026 -0.0064 0.3646 54001TIP3 H172066 7.717 5.523 10.725 -1.8345 1.0742 0.9237 54001TIP3 H272067 7.675 5.389 10.670 -0.6790 0.1946 2.1151 54002TIP3 OH272068 0.332 7.417 9.760 0.3484 0.2701 0.4602 54002TIP3 H172069 0.271 7.376 9.822 -0.8945 1.0357 -0.2040 54002TIP3 H272070 0.396 7.349 9.740 -0.7896 -0.8536 0.5230 54003TIP3 OH272071 11.050 3.818 14.171 0.3706 -0.2037 -0.2069 54003TIP3 H172072 11.112 3.801 14.100 -0.2122 -0.2440 -0.7167 54003TIP3 H272073 11.074 3.755 14.239 0.6178 -0.5138 -0.5749 54004TIP3 OH272074 1.363 1.532 14.073 0.3528 -0.6401 0.0669 54004TIP3 H172075 1.398 1.613 14.110 -0.7917 -0.7236 1.4004 54004TIP3 H272076 1.287 1.511 14.128 -0.3298 -1.7584 -1.2394 54005TIP3 OH272077 3.952 1.498 9.850 -0.0588 0.0912 0.0051 54005TIP3 H172078 3.925 1.538 9.767 2.1640 -0.4120 -1.0230 54005TIP3 H272079 3.870 1.468 9.890 -1.2558 1.0622 -1.6082 54006TIP3 OH272080 7.213 9.359 13.825 -0.5730 0.2962 0.2660 54006TIP3 H172081 7.305 9.361 13.849 -0.7222 0.3742 0.8608 54006TIP3 H272082 7.173 9.299 13.888 -0.7758 -0.4216 -0.5420 54007TIP3 OH272083 6.743 7.939 14.270 0.6343 0.5567 0.3127 54007TIP3 H172084 6.820 7.993 14.256 1.1808 -0.6885 -1.9599 54007TIP3 H272085 6.755 7.903 14.358 2.9799 -0.0742 -0.2018 54008TIP3 OH272086 3.317 0.545 14.827 0.5322 -0.0764 -0.0820 54008TIP3 H172087 3.314 0.528 14.733 1.8413 -1.6167 0.1189 54008TIP3 H272088 3.322 0.459 14.868 1.1366 0.5916 1.3510 54009TIP3 OH272089 7.992 7.737 14.014 -0.1082 0.0818 0.0266 54009TIP3 H172090 7.944 7.658 14.038 -2.5196 1.8651 1.6604 54009TIP3 H272091 8.010 7.728 13.921 -0.5709 -2.2175 0.1108 54010TIP3 OH272092 9.865 2.005 12.141 0.7000 -0.6064 0.3688 54010TIP3 H172093 9.834 1.936 12.082 1.6044 -0.2703 -0.5351 54010TIP3 H272094 9.960 1.994 12.142 0.7912 0.1622 0.8003 54011TIP3 OH272095 3.343 0.373 10.510 0.1823 0.3537 -0.3817 54011TIP3 H172096 3.318 0.359 10.418 0.8038 0.2424 -0.5352 54011TIP3 H272097 3.259 0.380 10.556 -0.1341 0.5203 -0.9728 54012TIP3 OH272098 5.120 10.714 13.889 -0.4881 -0.2435 0.1474 54012TIP3 H172099 5.122 10.764 13.807 0.9832 -2.1777 -1.1184 54012TIP3 H272100 5.083 10.629 13.864 1.7431 -1.5581 0.9974 54013TIP3 OH272101 3.022 6.731 13.325 0.9621 0.4872 0.1126 54013TIP3 H172102 3.058 6.706 13.410 0.2122 -0.8228 0.0707 54013TIP3 H272103 2.979 6.652 13.293 -0.1035 1.3970 -0.7950 54014TIP3 OH272104 9.434 11.530 13.325 0.4479 0.0837 0.0412 54014TIP3 H172105 9.520 11.570 13.339 0.3063 0.6764 -0.7518 54014TIP3 H272106 9.441 11.490 13.238 0.1768 -0.5611 0.3087 54015TIP3 OH272107 2.299 8.526 14.993 0.3353 0.4492 0.3117 54015TIP3 H172108 2.223 8.549 15.047 0.5378 2.9400 -0.3493 54015TIP3 H272109 2.335 8.610 14.966 2.5830 -0.6926 -0.4685 54016TIP3 OH272110 7.097 3.405 9.756 -0.0293 0.0388 -0.1389 54016TIP3 H172111 7.076 3.333 9.696 0.0844 -0.1993 0.1073 54016TIP3 H272112 7.186 3.386 9.786 0.5123 0.9642 -1.0677 54017TIP3 OH272113 3.904 3.958 9.455 0.0300 0.2417 0.4487 54017TIP3 H172114 3.953 3.960 9.537 -1.1054 4.8807 1.2749 54017TIP3 H272115 3.812 3.951 9.482 -0.2497 -0.4150 -0.5998 54018TIP3 OH272116 1.928 10.207 11.568 -0.2695 -0.6597 -0.2413 54018TIP3 H172117 1.915 10.233 11.659 0.0629 -1.0403 -0.0799 54018TIP3 H272118 1.902 10.115 11.566 -0.8340 -0.4975 -0.6649 54019TIP3 OH272119 9.892 8.157 12.169 0.5759 0.7376 0.5242 54019TIP3 H172120 9.875 8.249 12.153 -0.3555 0.8653 2.0121 54019TIP3 H272121 9.806 8.115 12.163 0.7740 0.2051 1.2318 54020TIP3 OH272122 6.066 3.720 14.179 0.0926 -0.1632 0.3863 54020TIP3 H172123 6.064 3.729 14.274 0.8831 0.0466 0.3917 54020TIP3 H272124 5.995 3.659 14.159 -2.6301 2.6581 0.7334 54021TIP3 OH272125 3.870 7.734 12.639 0.3639 0.0682 -0.4647 54021TIP3 H172126 3.959 7.751 12.612 0.6280 0.8595 0.8066 54021TIP3 H272127 3.829 7.820 12.645 -0.2219 -0.2177 -0.2116 54022TIP3 OH272128 5.394 5.670 14.644 -0.4796 0.1428 0.0964 54022TIP3 H172129 5.461 5.713 14.591 0.4600 -1.0757 0.2689 54022TIP3 H272130 5.384 5.583 14.605 0.2565 -0.7991 1.8877 54023TIP3 OH272131 9.508 2.385 8.361 0.0583 0.4519 -0.2654 54023TIP3 H172132 9.495 2.290 8.367 0.9551 0.3563 0.3253 54023TIP3 H272133 9.420 2.420 8.345 -0.1630 -0.5316 -1.3309 54024TIP3 OH272134 4.874 5.932 11.519 -0.2154 -0.3343 -0.0410 54024TIP3 H172135 4.926 5.857 11.549 1.4465 1.3899 1.7264 54024TIP3 H272136 4.863 5.918 11.425 -1.0896 -3.4002 0.4098 54025TIP3 OH272137 0.614 2.546 13.610 -0.1302 -0.0056 0.1164 54025TIP3 H172138 0.682 2.567 13.674 1.1359 1.4091 -1.6208 54025TIP3 H272139 0.659 2.542 13.526 -2.3923 2.6814 -1.3757 54026TIP3 OH272140 7.303 8.151 11.905 0.5710 0.3634 0.2221 54026TIP3 H172141 7.397 8.154 11.922 0.9799 0.8687 -1.8621 54026TIP3 H272142 7.288 8.217 11.837 -0.7110 -1.8842 -1.8503 54027TIP3 OH272143 3.461 6.416 15.007 0.2309 -0.0750 -0.2571 54027TIP3 H172144 3.425 6.481 14.946 -1.6567 0.3054 1.1482 54027TIP3 H272145 3.411 6.336 14.988 -0.8924 0.2382 1.1886 54028TIP3 OH272146 4.680 10.593 10.013 0.5636 0.4233 -0.4928 54028TIP3 H172147 4.740 10.643 10.068 -0.1806 -1.1874 1.9453 54028TIP3 H272148 4.604 10.649 10.002 0.7947 0.8315 -0.0146 54029TIP3 OH272149 0.371 6.836 12.245 -0.1511 -0.1078 -0.1040 54029TIP3 H172150 0.389 6.779 12.320 -1.8272 -2.5002 -1.3670 54029TIP3 H272151 0.441 6.816 12.182 -1.1444 -1.4525 -0.8430 54030TIP3 OH272152 7.050 7.116 13.359 0.0579 -0.1296 0.7834 54030TIP3 H172153 6.965 7.109 13.402 -1.4488 -1.4309 -2.1340 54030TIP3 H272154 7.054 7.207 13.327 -1.2929 -0.6160 -0.9137 54031TIP3 OH272155 7.212 0.155 12.964 -0.3681 -0.1235 0.2887 54031TIP3 H172156 7.140 0.178 13.022 0.1143 -1.1683 1.3499 54031TIP3 H272157 7.223 0.061 12.975 0.3761 -0.1847 -0.7761 54032TIP3 OH272158 2.047 3.942 11.628 0.3315 -0.0122 -0.3120 54032TIP3 H172159 1.972 3.894 11.664 -0.5095 0.4439 -1.4069 54032TIP3 H272160 2.122 3.886 11.647 -0.1277 -0.0769 1.5984 54033TIP3 OH272161 9.010 2.029 11.413 0.1626 -0.4760 -0.1158 54033TIP3 H172162 8.995 2.119 11.443 -0.1664 -0.9203 1.1092 54033TIP3 H272163 8.922 1.997 11.391 0.3078 -0.4250 -0.7933 54034TIP3 OH272164 2.633 2.364 14.368 -0.0740 0.2977 -0.4365 54034TIP3 H172165 2.586 2.282 14.351 0.6937 -0.0685 -0.8386 54034TIP3 H272166 2.724 2.337 14.385 0.1307 1.0439 -0.2862 54035TIP3 OH272167 2.356 8.747 13.881 -0.1338 0.2663 0.0316 54035TIP3 H172168 2.369 8.670 13.826 0.1227 -0.0748 0.5656 54035TIP3 H272169 2.309 8.808 13.825 -0.0558 -0.1545 -0.5023 54036TIP3 OH272170 4.298 5.118 14.822 0.1695 -0.2555 0.5518 54036TIP3 H172171 4.310 5.028 14.793 -0.8843 -0.2631 0.1265 54036TIP3 H272172 4.385 5.158 14.811 0.1285 -0.6030 -1.4136 54037TIP3 OH272173 0.868 0.538 11.474 0.5290 0.0252 0.2731 54037TIP3 H172174 0.893 0.627 11.500 -1.0204 0.8575 -0.9159 54037TIP3 H272175 0.819 0.550 11.392 -0.5260 -1.8407 0.5832 54038TIP3 OH272176 3.386 6.363 9.699 0.3412 0.6573 -0.2639 54038TIP3 H172177 3.319 6.315 9.748 0.0833 0.8435 -0.4291 54038TIP3 H272178 3.464 6.308 9.704 -0.1266 -0.1010 -0.9947 54039TIP3 OH272179 10.517 8.210 12.411 0.0437 0.1592 0.0853 54039TIP3 H172180 10.466 8.281 12.450 -0.8365 -1.2893 1.6735 54039TIP3 H272181 10.590 8.255 12.367 0.4271 1.9717 2.3835 54040TIP3 OH272182 9.580 2.181 10.711 -0.0454 -0.9419 0.6082 54040TIP3 H172183 9.651 2.159 10.770 -0.0546 -0.0656 0.9656 54040TIP3 H272184 9.544 2.097 10.682 2.8044 -1.5316 -1.6463 54041TIP3 OH272185 6.278 6.197 15.854 0.3890 -0.4851 -0.0681 54041TIP3 H172186 6.333 6.232 15.784 0.2581 1.9812 0.9397 54041TIP3 H272187 6.195 6.243 15.844 0.1606 -0.5646 1.2893 54042TIP3 OH272188 3.234 3.269 14.016 -0.8168 -0.1998 -0.2930 54042TIP3 H172189 3.170 3.330 14.053 0.6952 0.8847 0.6662 54042TIP3 H272190 3.185 3.188 14.002 -2.3100 0.4855 0.6948 54043TIP3 OH272191 4.076 4.835 10.290 -0.2975 0.1263 0.1088 54043TIP3 H172192 4.045 4.800 10.374 -0.6710 1.7810 0.6857 54043TIP3 H272193 4.164 4.866 10.307 -1.5077 3.4966 0.8385 54044TIP3 OH272194 9.991 0.339 11.926 0.1434 -0.1500 0.4318 54044TIP3 H172195 10.070 0.304 11.966 -0.6385 1.3044 3.5576 54044TIP3 H272196 10.022 0.387 11.849 2.1673 -0.4638 1.0076 54045TIP3 OH272197 5.745 7.923 14.805 -0.3306 -0.4759 -0.2188 54045TIP3 H172198 5.677 7.885 14.861 0.2570 -2.4565 -0.7517 54045TIP3 H272199 5.697 7.962 14.732 -0.9482 -0.8936 -0.0439 54046TIP3 OH272200 10.248 6.587 8.744 0.1497 -0.0435 0.1004 54046TIP3 H172201 10.257 6.681 8.757 0.5604 -0.1612 0.7135 54046TIP3 H272202 10.287 6.548 8.822 -2.2579 -0.6838 1.0719 54047TIP3 OH272203 2.321 5.778 12.747 -0.0719 -0.2572 -0.0322 54047TIP3 H172204 2.319 5.856 12.802 1.0538 0.9496 -1.6331 54047TIP3 H272205 2.236 5.777 12.704 -0.6649 -0.7853 1.1006 54048TIP3 OH272206 8.314 4.659 9.811 -0.1372 -0.3030 -0.8161 54048TIP3 H172207 8.278 4.735 9.856 1.0388 -0.3849 0.3099 54048TIP3 H272208 8.345 4.601 9.881 0.5299 -1.0488 -1.6965 54049TIP3 OH272209 4.573 10.730 8.029 0.3695 -0.2329 0.1145 54049TIP3 H172210 4.644 10.679 7.990 0.8807 0.3425 0.2558 54049TIP3 H272211 4.502 10.725 7.966 0.5682 -0.7450 -0.0764 54050TIP3 OH272212 6.198 6.080 15.548 -0.1810 0.8463 0.0547 54050TIP3 H172213 6.185 6.111 15.458 0.3909 2.3118 0.4513 54050TIP3 H272214 6.292 6.065 15.555 0.0209 2.3691 0.8915 54051TIP3 OH272215 10.096 1.795 15.416 -0.3457 -0.0791 0.1747 54051TIP3 H172216 10.006 1.823 15.399 -0.5775 -0.3371 0.9599 54051TIP3 H272217 10.149 1.850 15.359 -0.9905 0.1499 -0.2162 54052TIP3 OH272218 5.789 9.089 8.258 1.0301 0.1794 -0.0327 54052TIP3 H172219 5.727 9.017 8.250 0.2214 0.9284 -0.7512 54052TIP3 H272220 5.805 9.097 8.352 -0.8402 0.6787 0.2778 54053TIP3 OH272221 7.247 9.486 10.228 0.0096 0.2074 0.0019 54053TIP3 H172222 7.225 9.394 10.215 -3.4223 0.7912 0.6173 54053TIP3 H272223 7.245 9.498 10.323 -1.1892 1.1839 -0.1146 54054TIP3 OH272224 7.672 0.551 10.439 -0.2443 -0.3120 0.2919 54054TIP3 H172225 7.626 0.632 10.462 -0.9779 -0.9779 1.2645 54054TIP3 H272226 7.609 0.501 10.388 0.2577 -0.2254 -0.4299 54055TIP3 OH272227 9.586 7.177 7.484 0.2396 0.8339 0.3487 54055TIP3 H172228 9.582 7.109 7.551 2.5431 1.0654 0.8019 54055TIP3 H272229 9.587 7.129 7.401 -1.1471 0.4871 0.5112 54056TIP3 OH272230 6.154 10.132 12.642 0.3576 -0.4828 -0.3433 54056TIP3 H172231 6.106 10.214 12.643 -0.0446 -0.6964 1.3336 54056TIP3 H272232 6.087 10.065 12.631 0.5442 -0.6404 -0.5249 54057TIP3 OH272233 8.609 2.083 9.596 0.0249 -0.3947 0.3231 54057TIP3 H172234 8.550 2.133 9.652 0.5066 0.7291 -0.1366 54057TIP3 H272235 8.657 2.026 9.657 -1.9538 -1.8170 0.6234 54058TIP3 OH272236 6.295 11.065 12.682 -0.1168 0.2096 -0.2796 54058TIP3 H172237 6.365 11.112 12.729 0.2548 -0.5984 -0.0046 54058TIP3 H272238 6.299 11.100 12.593 0.7529 0.0611 -0.3108 54059TIP3 OH272239 0.363 0.533 12.428 -0.3391 0.1952 0.6466 54059TIP3 H172240 0.272 0.511 12.407 -0.4355 0.9186 0.2431 54059TIP3 H272241 0.407 0.449 12.439 -0.6824 -0.1944 -0.7802 54060TIP3 OH272242 6.539 7.727 10.323 -0.3409 -0.1363 0.5346 54060TIP3 H172243 6.606 7.796 10.320 -0.4667 -0.0212 0.2771 54060TIP3 H272244 6.567 7.669 10.394 -1.6268 1.6129 2.6205 54061TIP3 OH272245 9.078 4.245 8.233 -0.4536 -0.1314 0.4096 54061TIP3 H172246 9.035 4.263 8.149 -1.7391 -0.6547 0.9290 54061TIP3 H272247 9.036 4.305 8.295 0.5743 0.3361 0.6693 54062TIP3 OH272248 5.959 7.591 14.501 -0.1890 -0.3532 0.4661 54062TIP3 H172249 5.957 7.514 14.558 1.9455 0.4683 1.7869 54062TIP3 H272250 5.954 7.666 14.560 0.9846 0.5306 -0.4879 54063TIP3 OH272251 11.124 8.424 10.759 0.1319 -0.2018 0.5817 54063TIP3 H172252 11.081 8.461 10.836 0.1318 1.1058 -0.0202 54063TIP3 H272253 11.136 8.332 10.780 -1.0065 -0.1319 1.6346 54064TIP3 OH272254 9.204 8.440 14.482 -0.6193 -0.0027 0.3720 54064TIP3 H172255 9.116 8.438 14.520 -1.3086 -0.0138 -1.1335 54064TIP3 H272256 9.204 8.368 14.419 0.7067 -0.4225 0.8112 54065TIP3 OH272257 2.967 6.918 9.774 0.1520 0.3936 0.8757 54065TIP3 H172258 2.917 6.971 9.711 -1.5289 -0.7041 1.2080 54065TIP3 H272259 2.954 6.962 9.858 -1.6499 -0.7049 1.2388 54066TIP3 OH272260 5.837 6.253 11.787 0.2257 -0.0761 -0.4045 54066TIP3 H172261 5.904 6.273 11.852 0.2853 2.0275 -1.0575 54066TIP3 H272262 5.783 6.185 11.828 1.2297 0.0335 1.1579 54067TIP3 OH272263 7.954 2.949 14.718 0.4715 -0.0401 -0.3135 54067TIP3 H172264 8.030 2.892 14.727 -0.9391 -2.0249 -0.2094 54067TIP3 H272265 7.982 3.033 14.753 2.0278 -1.2579 1.5636 54068TIP3 OH272266 4.133 11.473 10.359 -0.2720 0.2708 0.0946 54068TIP3 H172267 4.067 11.526 10.313 -0.5743 0.3513 0.6093 54068TIP3 H272268 4.175 11.422 10.291 -2.1657 -1.2026 -0.0417 54069TIP3 OH272269 10.903 7.750 13.663 0.0703 0.0379 0.4447 54069TIP3 H172270 10.851 7.800 13.599 1.1828 0.4025 -0.1946 54069TIP3 H272271 10.854 7.669 13.675 0.0402 -0.2233 -1.2057 54070TIP3 OH272272 9.682 0.783 10.795 -0.0363 -0.3922 0.4211 54070TIP3 H172273 9.704 0.795 10.887 -0.1938 2.2622 0.1995 54070TIP3 H272274 9.586 0.777 10.793 -0.0521 -0.1710 0.4347 54071TIP3 OH272275 9.933 10.809 11.133 -0.0695 0.6868 0.3268 54071TIP3 H172276 9.935 10.889 11.185 -0.0504 0.1357 1.1844 54071TIP3 H272277 9.970 10.835 11.048 -2.0073 2.0868 -0.1503 54072TIP3 OH272278 9.042 9.560 11.120 0.8254 0.7473 0.0302 54072TIP3 H172279 9.097 9.485 11.137 -0.6790 -0.7626 -1.3331 54072TIP3 H272280 9.044 9.571 11.025 -2.2316 -0.3018 -0.2845 54073TIP3 OH272281 6.470 5.558 12.968 0.5534 0.1459 0.2435 54073TIP3 H172282 6.381 5.524 12.979 -0.2412 1.8025 -0.7010 54073TIP3 H272283 6.462 5.652 12.983 1.9587 0.4663 -0.7891 54074TIP3 OH272284 3.727 1.284 15.282 -0.2808 0.5976 0.4291 54074TIP3 H172285 3.745 1.313 15.192 0.6248 3.2176 1.3780 54074TIP3 H272286 3.811 1.251 15.313 -0.4332 0.3286 0.5629 54075TIP3 OH272287 7.005 8.480 13.985 0.7941 0.1046 0.4236 54075TIP3 H172288 7.048 8.553 13.941 1.4435 -1.1535 -1.1383 54075TIP3 H272289 6.927 8.519 14.025 0.4382 1.4464 -1.4134 54076TIP3 OH272290 7.786 6.924 12.310 -0.0807 -0.1043 0.1456 54076TIP3 H172291 7.802 6.831 12.327 1.6416 0.4207 1.7420 54076TIP3 H272292 7.835 6.970 12.379 -0.9953 1.9923 -0.5178 54077TIP3 OH272293 3.163 10.136 9.099 0.1699 -0.4525 0.3495 54077TIP3 H172294 3.217 10.067 9.062 1.0065 -1.5278 3.2713 54077TIP3 H272295 3.092 10.090 9.143 -0.6137 0.7076 0.3437 54078TIP3 OH272296 3.879 8.828 8.381 0.5703 0.7784 0.2228 54078TIP3 H172297 3.939 8.762 8.416 -0.5662 -0.1084 0.5512 54078TIP3 H272298 3.863 8.888 8.453 1.2551 1.1785 0.0537 54079TIP3 OH272299 5.441 6.808 10.405 -0.0054 0.0542 -0.5432 54079TIP3 H172300 5.404 6.819 10.317 -0.4351 -0.4549 -0.4337 54079TIP3 H272301 5.366 6.783 10.460 -0.0555 1.9034 0.3108 54080TIP3 OH272302 5.402 10.785 7.702 0.3591 -0.2390 -0.1217 54080TIP3 H172303 5.415 10.713 7.640 1.2129 1.4204 -1.9580 54080TIP3 H272304 5.335 10.840 7.661 0.0449 0.2847 1.0441 54081TIP3 OH272305 8.171 8.782 7.835 -0.3551 0.1719 -0.2806 54081TIP3 H172306 8.235 8.744 7.775 -0.3556 -0.0254 -0.1559 54081TIP3 H272307 8.214 8.859 7.872 -0.5119 0.5447 -0.8630 54082TIP3 OH272308 7.694 7.207 12.334 -0.1215 0.1133 -0.1068 54082TIP3 H172309 7.620 7.189 12.391 0.3057 0.6478 0.6532 54082TIP3 H272310 7.708 7.127 12.285 0.2919 -0.8241 1.4804 54083TIP3 OH272311 9.249 5.281 9.545 -0.2333 -0.3711 -0.2642 54083TIP3 H172312 9.162 5.306 9.513 0.1583 -0.0962 -1.1328 54083TIP3 H272313 9.257 5.327 9.629 -0.7964 -0.1516 -0.3218 54084TIP3 OH272314 5.958 7.856 8.362 0.2866 -0.2785 0.1834 54084TIP3 H172315 5.950 7.904 8.280 -1.2606 -0.5658 0.1333 54084TIP3 H272316 5.931 7.919 8.429 0.9754 -0.2286 0.4254 54085TIP3 OH272317 0.900 6.156 12.600 -0.8611 0.2627 -0.5866 54085TIP3 H172318 0.947 6.208 12.665 1.7065 -1.7645 -0.6524 54085TIP3 H272319 0.900 6.210 12.521 -0.1327 1.0261 -0.0768 54086TIP3 OH272320 5.585 10.007 10.262 0.1931 0.3787 -0.3233 54086TIP3 H172321 5.531 10.056 10.324 -1.5134 -2.7403 0.8969 54086TIP3 H272322 5.540 10.020 10.178 0.1204 1.3197 -0.1548 54087TIP3 OH272323 3.423 9.876 12.277 0.0163 0.3104 -0.0453 54087TIP3 H172324 3.448 9.930 12.352 0.0590 -0.2430 0.3460 54087TIP3 H272325 3.358 9.928 12.230 0.0487 0.6969 0.3343 54088TIP3 OH272326 11.046 5.298 13.724 0.0909 0.1480 -0.4657 54088TIP3 H172327 11.013 5.241 13.794 2.1856 -0.7803 -0.1678 54088TIP3 H272328 10.967 5.333 13.683 -1.2231 -0.5566 1.3146 54089TIP3 OH272329 5.462 6.326 11.986 0.6419 -0.3933 -0.1394 54089TIP3 H172330 5.442 6.404 11.934 -0.4631 -0.1698 0.5914 54089TIP3 H272331 5.553 6.339 12.013 0.7891 0.1553 -0.8583 54090TIP3 OH272332 10.222 7.798 13.665 -0.2509 -0.1884 -0.1538 54090TIP3 H172333 10.296 7.805 13.725 -0.8077 -0.5331 0.5951 54090TIP3 H272334 10.152 7.847 13.708 -0.7943 -0.8216 -0.2886 54091TIP3 OH272335 8.559 9.637 11.152 -0.2339 0.3301 -0.2372 54091TIP3 H172336 8.495 9.679 11.095 1.3725 0.4398 -2.0618 54091TIP3 H272337 8.642 9.676 11.127 0.7962 -1.1558 0.7235 54092TIP3 OH272338 3.334 3.265 8.413 -0.3999 0.3195 -0.3350 54092TIP3 H172339 3.316 3.260 8.507 1.4920 2.7977 0.2693 54092TIP3 H272340 3.411 3.323 8.406 1.4834 -2.2028 -3.2091 54093TIP3 OH272341 5.148 0.869 7.702 0.4374 -0.1458 0.1161 54093TIP3 H172342 5.103 0.917 7.632 -1.4583 -2.6317 -0.5164 54093TIP3 H272343 5.113 0.907 7.783 0.9628 1.2302 -0.2630 54094TIP3 OH272344 6.281 7.080 13.775 0.5721 -0.0586 0.4617 54094TIP3 H172345 6.299 7.005 13.831 0.3182 -0.9036 -0.5655 54094TIP3 H272346 6.365 7.098 13.732 0.0525 -1.4286 -1.2492 54095TIP3 OH272347 2.394 4.101 11.478 0.1680 -0.3604 0.5121 54095TIP3 H172348 2.356 4.168 11.422 0.5353 -1.0118 -0.5406 54095TIP3 H272349 2.484 4.090 11.446 0.7200 -0.0394 1.8748 54096TIP3 OH272350 6.420 0.976 15.303 0.0043 -0.6297 0.3379 54096TIP3 H172351 6.453 1.039 15.239 0.1264 -0.8374 0.1927 54096TIP3 H272352 6.473 0.993 15.381 0.0927 -0.6039 0.2740 54097TIP3 OH272353 1.875 6.809 14.372 -0.0689 -0.0179 0.3343 54097TIP3 H172354 1.894 6.740 14.309 1.6460 2.2518 -1.8326 54097TIP3 H272355 1.938 6.796 14.443 0.7356 -0.2689 -0.4154 54098TIP3 OH272356 3.005 4.861 7.949 -0.5400 0.4300 -0.0874 54098TIP3 H172357 2.964 4.914 7.881 0.6778 1.8560 0.2577 54098TIP3 H272358 3.096 4.889 7.951 -0.9911 2.2788 3.7581 54099TIP3 OH272359 6.182 5.442 13.644 0.1733 -0.0793 -0.1927 54099TIP3 H172360 6.175 5.385 13.567 1.4185 -1.6873 0.8072 54099TIP3 H272361 6.269 5.482 13.637 0.7452 -1.0747 0.8790 54100TIP3 OH272362 11.337 6.404 10.510 0.0441 0.0227 0.1662 54100TIP3 H172363 11.245 6.404 10.537 0.0415 -1.5638 0.2386 54100TIP3 H272364 11.361 6.496 10.508 -1.4115 0.4393 0.6214 54101TIP3 OH272365 3.125 7.594 15.220 0.2608 0.5845 0.0632 54101TIP3 H172366 3.071 7.631 15.150 -0.3110 0.7964 0.6012 54101TIP3 H272367 3.097 7.503 15.225 2.2089 -0.1756 -1.7754 54102TIP3 OH272368 4.931 8.232 14.566 -0.4095 -0.4685 0.4892 54102TIP3 H172369 4.940 8.175 14.490 -0.8421 -0.8003 0.6838 54102TIP3 H272370 4.888 8.178 14.632 -2.3765 0.5419 0.1266 54103TIP3 OH272371 11.437 1.393 11.418 0.1169 -0.1500 0.0246 54103TIP3 H172372 11.483 1.310 11.430 -0.2496 -0.6514 -1.7751 54103TIP3 H272373 11.345 1.371 11.429 0.0415 0.0946 -0.1277 54104TIP3 OH272374 9.601 5.835 10.752 -0.0468 0.0439 -0.1803 54104TIP3 H172375 9.548 5.861 10.677 1.8398 0.2767 -1.5181 54104TIP3 H272376 9.612 5.741 10.743 -1.9837 -0.3748 1.3345 54105TIP3 OH272377 1.794 0.954 14.817 0.7684 0.1991 -0.1819 54105TIP3 H172378 1.769 0.941 14.726 -0.9606 3.3910 -0.2851 54105TIP3 H272379 1.711 0.962 14.864 1.6022 -1.6431 1.8149 54106TIP3 OH272380 11.049 7.699 8.747 0.2913 -0.1007 -0.1141 54106TIP3 H172381 11.128 7.652 8.721 0.0619 -0.3672 -0.3435 54106TIP3 H272382 11.029 7.757 8.674 2.3413 2.7475 1.4038 54107TIP3 OH272383 5.318 8.221 13.780 -0.6218 0.4046 -1.0484 54107TIP3 H172384 5.394 8.232 13.723 -0.1126 -1.5718 -0.8148 54107TIP3 H272385 5.292 8.130 13.769 -1.5205 0.4081 0.6472 54108TIP3 OH272386 5.982 9.874 14.058 0.3631 0.0466 -0.2678 54108TIP3 H172387 6.071 9.881 14.022 0.7790 -0.3460 0.6683 54108TIP3 H272388 5.942 9.959 14.040 1.1342 0.4381 -0.1591 54109TIP3 OH272389 5.303 3.065 13.656 -0.3503 -0.0392 -0.1279 54109TIP3 H172390 5.320 3.149 13.698 -2.0726 1.3267 -1.9585 54109TIP3 H272391 5.223 3.032 13.698 1.1521 -1.6122 1.6696 54110TIP3 OH272392 8.787 0.026 10.467 -0.5121 0.2491 -0.2445 54110TIP3 H172393 8.779 0.047 10.560 0.0677 0.4036 -0.2271 54110TIP3 H272394 8.699 0.041 10.431 -0.7602 0.0961 0.2932 54111TIP3 OH272395 2.964 4.223 8.944 0.0362 0.8764 0.3175 54111TIP3 H172396 2.906 4.149 8.930 0.6132 0.6402 -0.9903 54111TIP3 H272397 3.049 4.194 8.910 1.0125 1.1390 2.3475 54112TIP3 OH272398 3.724 9.510 9.704 0.2824 0.3126 -0.1279 54112TIP3 H172399 3.697 9.537 9.792 0.2335 -0.9917 0.2829 54112TIP3 H272400 3.816 9.486 9.714 -0.1338 -1.3426 -0.0517 54113TIP3 OH272401 8.234 0.409 8.270 0.0462 0.1258 0.6098 54113TIP3 H172402 8.220 0.346 8.199 -2.1954 0.0890 1.0209 54113TIP3 H272403 8.209 0.362 8.349 1.8569 0.3999 1.4014 54114TIP3 OH272404 8.005 1.177 14.278 0.0207 -0.7097 -0.4016 54114TIP3 H172405 7.991 1.165 14.184 0.2973 -1.8089 -0.3201 54114TIP3 H272406 8.004 1.088 14.314 -1.0769 -0.2575 0.7914 54115TIP3 OH272407 1.802 0.154 8.669 -0.0395 -0.5711 0.5941 54115TIP3 H172408 1.825 0.235 8.622 1.3681 -1.2278 0.1236 54115TIP3 H272409 1.784 0.183 8.759 0.4624 0.2592 0.4366 54116TIP3 OH272410 5.658 8.172 14.067 0.0987 0.8400 -0.5876 54116TIP3 H172411 5.684 8.264 14.058 -0.1723 1.2262 1.8388 54116TIP3 H272412 5.624 8.166 14.156 0.8081 -1.7859 -0.4188 54117TIP3 OH272413 11.037 2.819 8.395 0.2819 -0.0862 -0.3072 54117TIP3 H172414 11.048 2.828 8.490 1.5044 -0.0625 -0.4312 54117TIP3 H272415 11.093 2.745 8.372 -2.4243 -2.1952 -0.5988 54118TIP3 OH272416 2.700 6.494 11.479 -0.3532 0.1033 -0.2005 54118TIP3 H172417 2.629 6.481 11.542 -2.7324 -0.5440 -2.8120 54118TIP3 H272418 2.715 6.588 11.479 0.8082 -0.0010 2.3369 54119TIP3 OH272419 4.067 2.839 12.104 0.4471 -0.1379 0.3305 54119TIP3 H172420 4.118 2.860 12.027 0.4043 -1.2024 -0.0110 54119TIP3 H272421 4.119 2.871 12.178 0.8567 0.1799 -0.0978 54120TIP3 OH272422 3.323 1.373 12.906 -0.1286 0.2184 -0.0873 54120TIP3 H172423 3.303 1.282 12.885 -0.3280 0.5901 -1.6044 54120TIP3 H272424 3.247 1.403 12.956 -0.0749 -0.4319 0.3934 54121TIP3 OH272425 5.536 1.749 11.178 0.2552 0.2655 0.2766 54121TIP3 H172426 5.447 1.716 11.167 0.6217 -0.3369 -1.1291 54121TIP3 H272427 5.528 1.843 11.160 -0.3039 0.4713 1.4866 54122TIP3 OH272428 3.677 3.525 9.078 0.1465 -0.1221 0.0343 54122TIP3 H172429 3.725 3.608 9.083 -0.8351 0.3967 1.3696 54122TIP3 H272430 3.711 3.483 8.999 1.6603 0.9199 0.0775 54123TIP3 OH272431 5.906 1.863 11.993 -0.5162 0.2007 0.4119 54123TIP3 H172432 5.834 1.852 11.932 -1.1762 -1.0959 1.3724 54123TIP3 H272433 5.956 1.781 11.987 0.2000 0.6088 0.6226 54124TIP3 OH272434 0.860 1.014 9.415 -0.1685 -0.0464 -0.2952 54124TIP3 H172435 0.902 1.042 9.496 -1.6115 -0.6134 0.7020 54124TIP3 H272436 0.787 1.075 9.402 -0.6984 -0.6911 -0.4656 54125TIP3 OH272437 0.328 0.206 12.155 0.2447 -0.6111 -0.7330 54125TIP3 H172438 0.404 0.263 12.144 0.9878 -1.7055 -1.5085 54125TIP3 H272439 0.343 0.134 12.093 -0.0058 -2.3313 1.0997 54126TIP3 OH272440 9.872 5.535 11.313 0.1296 -0.0240 -0.9087 54126TIP3 H172441 9.818 5.523 11.391 0.8798 0.1958 -0.3479 54126TIP3 H272442 9.877 5.630 11.302 0.3588 -0.0457 -0.9949 54127TIP3 OH272443 1.780 1.766 13.801 -0.2355 0.2985 0.5450 54127TIP3 H172444 1.832 1.723 13.869 0.7442 0.5168 -0.0350 54127TIP3 H272445 1.840 1.830 13.762 -0.6699 -0.0296 -0.7226 54128TIP3 OH272446 1.110 6.734 12.006 -0.2722 0.4944 0.4038 54128TIP3 H172447 1.106 6.723 12.101 0.1915 1.0736 0.4978 54128TIP3 H272448 1.193 6.781 11.991 -0.4824 0.6622 -0.2557 54129TIP3 OH272449 3.655 3.303 14.176 -0.1109 -0.2015 0.0806 54129TIP3 H172450 3.750 3.304 14.192 0.1330 -0.6778 -1.2509 54129TIP3 H272451 3.627 3.393 14.196 0.3571 -0.4087 1.8602 54130TIP3 OH272452 10.727 4.175 12.923 0.2730 0.6635 0.2382 54130TIP3 H172453 10.674 4.135 12.854 1.7070 -0.3913 -0.3070 54130TIP3 H272454 10.752 4.260 12.888 0.2871 0.4891 -0.1757 54131TIP3 OH272455 0.972 10.648 11.622 -0.4647 0.4605 -0.3906 54131TIP3 H172456 0.996 10.727 11.573 -0.0037 0.8949 0.5049 54131TIP3 H272457 0.991 10.670 11.713 -2.0984 -0.0238 0.0974 54132TIP3 OH272458 0.648 3.128 14.802 -0.5755 0.0079 -0.4692 54132TIP3 H172459 0.611 3.146 14.716 -2.0642 -2.2197 -0.3863 54132TIP3 H272460 0.669 3.034 14.800 0.4099 0.1400 1.2207 54133TIP3 OH272461 1.785 9.036 11.895 -0.1386 0.8782 -0.3118 54133TIP3 H172462 1.759 8.994 11.814 -0.9937 -0.6075 0.6944 54133TIP3 H272463 1.847 9.104 11.868 -1.9317 1.8207 -2.3904 54134TIP3 OH272464 7.563 9.432 11.314 -0.7463 -0.0729 -0.4381 54134TIP3 H172465 7.577 9.400 11.225 0.4899 -0.6664 -0.0398 54134TIP3 H272466 7.615 9.512 11.320 1.9907 -1.8200 0.7701 54135TIP3 OH272467 4.501 5.678 8.638 -0.3625 -0.3373 0.2115 54135TIP3 H172468 4.435 5.726 8.688 0.2989 1.2422 -0.3759 54135TIP3 H272469 4.465 5.671 8.550 -0.6380 -1.3179 0.3919 54136TIP3 OH272470 1.614 4.688 10.493 -0.2362 -0.0241 -0.4651 54136TIP3 H172471 1.524 4.710 10.470 -0.7593 0.2683 1.6434 54136TIP3 H272472 1.617 4.592 10.490 -0.4506 -0.0172 -1.0522 54137TIP3 OH272473 8.122 5.909 13.316 -0.8690 0.1276 -0.1392 54137TIP3 H172474 8.061 5.844 13.281 0.0991 -1.7843 1.5163 54137TIP3 H272475 8.073 5.991 13.314 -3.2527 -1.1880 0.4357 54138TIP3 OH272476 0.719 2.445 9.067 -0.7406 0.3085 0.6518 54138TIP3 H172477 0.758 2.518 9.116 0.5144 0.5099 -0.5638 54138TIP3 H272478 0.695 2.381 9.133 2.3000 -0.1033 1.5099 54139TIP3 OH272479 3.934 3.643 9.744 -0.6665 -0.4829 -0.7329 54139TIP3 H172480 3.981 3.651 9.661 1.8122 1.5029 0.7313 54139TIP3 H272481 3.865 3.709 9.738 0.2869 0.5363 -0.7638 54140TIP3 OH272482 7.343 5.641 8.589 -0.9457 -0.0982 -0.2180 54140TIP3 H172483 7.254 5.675 8.580 -1.8407 -1.9327 1.0908 54140TIP3 H272484 7.358 5.592 8.508 -1.8254 -1.2307 0.2839 54141TIP3 OH272485 2.758 9.339 15.211 -0.4527 0.0659 0.1902 54141TIP3 H172486 2.811 9.278 15.160 -2.1497 -0.6099 -0.8425 54141TIP3 H272487 2.790 9.425 15.185 -0.6050 -0.2975 -1.2570 54142TIP3 OH272488 9.001 0.722 7.923 -0.3767 -0.2848 0.1879 54142TIP3 H172489 9.010 0.707 7.829 -1.3785 -1.4213 0.2518 54142TIP3 H272490 8.971 0.637 7.958 0.3486 0.0066 1.5823 54143TIP3 OH272491 0.532 2.279 8.072 -0.1378 0.0187 -0.2285 54143TIP3 H172492 0.467 2.316 8.012 0.5766 0.7879 -0.5539 54143TIP3 H272493 0.485 2.271 8.155 -0.6685 0.5045 -0.4690 54144TIP3 OH272494 0.570 6.056 13.213 0.5542 0.4318 -0.0260 54144TIP3 H172495 0.489 6.074 13.260 0.7265 -0.6847 0.7353 54144TIP3 H272496 0.545 5.997 13.143 0.4549 1.3624 -0.7904 54145TIP3 OH272497 5.209 4.470 8.166 -0.4879 0.6155 -0.5034 54145TIP3 H172498 5.304 4.474 8.151 -0.5059 0.1803 -0.7370 54145TIP3 H272499 5.200 4.429 8.252 -0.4179 2.2021 0.3050 54146TIP3 OH272500 0.418 3.439 13.251 0.4056 0.4385 0.2209 54146TIP3 H172501 0.491 3.463 13.309 -0.5200 -0.9274 2.0779 54146TIP3 H272502 0.460 3.396 13.177 1.7186 3.2363 -0.8044 54147TIP3 OH272503 6.951 2.169 13.696 -0.4791 -0.2268 0.0571 54147TIP3 H172504 6.994 2.146 13.614 0.3149 1.4756 -0.0413 54147TIP3 H272505 6.953 2.088 13.747 1.0414 -0.7269 -0.7227 54148TIP3 OH272506 5.698 6.824 15.689 -0.3794 -0.1823 -0.1198 54148TIP3 H172507 5.623 6.854 15.740 -1.2817 -1.6822 -0.5148 54148TIP3 H272508 5.723 6.741 15.730 0.8340 0.1133 -0.2250 54149TIP3 OH272509 9.118 0.127 8.612 0.1769 0.3209 0.1032 54149TIP3 H172510 9.119 0.170 8.527 0.6885 -1.6741 -0.9678 54149TIP3 H272511 9.060 0.181 8.666 1.0963 2.5095 -0.9905 54150TIP3 OH272512 4.311 8.257 14.066 -0.1357 -0.2099 -0.5112 54150TIP3 H172513 4.373 8.295 14.004 -1.1369 1.3428 -0.6201 54150TIP3 H272514 4.358 8.184 14.106 2.2567 1.6413 0.3293 54151TIP3 OH272515 1.810 5.113 11.079 0.3382 -0.0017 0.3274 54151TIP3 H172516 1.802 5.053 11.153 -0.7242 -0.3844 -0.0772 54151TIP3 H272517 1.756 5.189 11.104 2.1654 1.1161 1.1104 54152TIP3 OH272518 2.871 0.302 10.489 0.3621 0.2019 0.0311 54152TIP3 H172519 2.815 0.360 10.438 0.7790 -0.2620 -0.9721 54152TIP3 H272520 2.888 0.228 10.431 -0.5758 -1.1985 1.4561 54153TIP3 OH272521 10.150 5.941 10.359 0.8813 -0.0294 -0.2413 54153TIP3 H172522 10.174 6.033 10.372 1.6796 -0.2732 0.0949 54153TIP3 H272523 10.060 5.935 10.390 0.3921 0.8870 -1.3919 54154TIP3 OH272524 9.774 5.825 7.706 -0.7056 -0.3984 0.3507 54154TIP3 H172525 9.696 5.778 7.676 -0.9419 1.4737 -2.3951 54154TIP3 H272526 9.751 5.918 7.697 1.9619 0.2330 -1.1486 54155TIP3 OH272527 3.264 5.135 9.648 0.2474 0.4153 -0.4762 54155TIP3 H172528 3.316 5.214 9.650 1.0373 -0.0514 -1.5230 54155TIP3 H272529 3.326 5.065 9.627 -0.2183 -0.6882 1.5160 54156TIP3 OH272530 3.318 4.015 13.158 -1.0763 0.2433 0.0801 54156TIP3 H172531 3.322 3.922 13.181 1.4587 -0.6335 -3.2271 54156TIP3 H272532 3.275 4.017 13.073 2.0555 1.5941 -1.6163 54157TIP3 OH272533 6.956 5.122 14.770 -0.4543 0.1810 0.2500 54157TIP3 H172534 6.923 5.101 14.683 -0.1160 1.9479 -0.3347 54157TIP3 H272535 6.971 5.037 14.811 2.9011 -0.9131 -2.7225 54158TIP3 OH272536 6.848 4.479 11.332 -0.0674 -0.9811 0.3994 54158TIP3 H172537 6.921 4.435 11.376 1.7365 -0.4704 -1.9085 54158TIP3 H272538 6.849 4.446 11.243 -0.6549 1.3316 -0.5563 54159TIP3 OH272539 8.221 3.261 12.951 -0.2575 -0.2791 -0.5933 54159TIP3 H172540 8.281 3.211 13.007 0.4134 0.0487 -1.0065 54159TIP3 H272541 8.220 3.212 12.868 0.4040 0.3850 -1.0011 54160TIP3 OH272542 3.840 5.023 10.425 0.6920 -0.1430 0.4991 54160TIP3 H172543 3.807 5.006 10.513 -0.5117 0.7349 0.2480 54160TIP3 H272544 3.788 4.966 10.368 -0.5246 1.3101 0.0902 54161TIP3 OH272545 3.286 8.298 11.168 -0.1317 -0.2988 0.3877 54161TIP3 H172546 3.249 8.215 11.199 0.0050 -0.4762 0.0875 54161TIP3 H272547 3.356 8.318 11.230 -1.4003 0.5903 1.5885 54162TIP3 OH272548 6.246 6.403 13.970 -0.2360 0.5107 -0.2110 54162TIP3 H172549 6.269 6.464 14.041 1.3223 -1.7612 1.3806 54162TIP3 H272550 6.328 6.359 13.949 -0.9108 0.3151 -2.7221 54163TIP3 OH272551 10.480 6.766 13.295 -0.0085 0.5574 0.3238 54163TIP3 H172552 10.522 6.783 13.379 -0.2985 -0.3445 0.6601 54163TIP3 H272553 10.502 6.842 13.241 0.4945 0.9622 1.0904 54164TIP3 OH272554 4.183 8.258 8.860 -0.4688 -0.1462 0.0000 54164TIP3 H172555 4.151 8.348 8.851 1.1935 0.5522 0.6732 54164TIP3 H272556 4.107 8.203 8.842 -2.1202 1.4052 1.9035 54165TIP3 OH272557 2.199 10.654 13.197 0.2454 -0.7145 -0.3703 54165TIP3 H172558 2.263 10.600 13.242 0.0513 -0.3239 0.3957 54165TIP3 H272559 2.249 10.700 13.130 1.6529 2.3680 2.4514 54166TIP3 OH272560 11.416 3.024 12.365 0.0440 -0.1477 -0.0715 54166TIP3 H172561 11.363 3.017 12.286 -0.7339 0.2374 0.4086 54166TIP3 H272562 11.472 2.946 12.363 -0.7968 -0.7544 -0.3909 54167TIP3 OH272563 4.439 10.281 14.076 -0.5795 -0.2078 0.2061 54167TIP3 H172564 4.532 10.306 14.081 -0.5271 -0.1670 -0.7974 54167TIP3 H272565 4.400 10.348 14.021 -1.2764 -0.0678 0.8580 54168TIP3 OH272566 7.077 3.259 13.377 -0.5368 -0.4899 0.2917 54168TIP3 H172567 7.076 3.286 13.285 -0.1168 -0.3310 0.3336 54168TIP3 H272568 7.091 3.340 13.426 -4.5389 0.1162 0.7446 54169TIP3 OH272569 5.854 10.134 12.999 -0.0832 -0.4118 0.0326 54169TIP3 H172570 5.860 10.228 13.017 0.9325 -0.1921 -1.2621 54169TIP3 H272571 5.942 10.101 13.020 -0.6001 -1.1888 1.0176 54170TIP3 OH272572 3.838 3.622 10.081 -0.6737 -0.1843 0.9271 54170TIP3 H172573 3.804 3.708 10.055 0.1335 0.4548 1.9057 54170TIP3 H272574 3.838 3.624 10.177 2.0292 -0.1525 0.9936 54171TIP3 OH272575 7.904 5.845 8.079 -0.1866 0.1428 -0.5103 54171TIP3 H172576 7.822 5.799 8.099 -0.1792 0.3121 -0.0658 54171TIP3 H272577 7.882 5.938 8.088 0.3830 0.1598 0.9701 54172TIP3 OH272578 3.713 1.483 13.134 -0.1712 1.1075 0.6028 54172TIP3 H172579 3.802 1.497 13.166 -0.0817 1.0270 0.3941 54172TIP3 H272580 3.667 1.442 13.207 0.3882 -0.3126 0.1825 54173TIP3 OH272581 7.460 11.542 12.947 0.4456 0.4782 -0.4547 54173TIP3 H172582 7.455 11.637 12.953 -0.6493 0.4432 -0.6933 54173TIP3 H272583 7.423 11.521 12.861 0.8764 -0.1490 -0.4914 54174TIP3 OH272584 9.732 1.956 12.666 -0.1541 -0.1508 -0.3711 54174TIP3 H172585 9.789 2.034 12.668 -0.7609 0.3546 -1.5388 54174TIP3 H272586 9.649 1.986 12.701 -0.3086 -0.3423 -0.5714 54175TIP3 OH272587 3.449 6.622 10.155 -0.0032 0.2294 0.6382 54175TIP3 H172588 3.461 6.716 10.144 0.6779 -0.0669 -1.7701 54175TIP3 H272589 3.538 6.586 10.154 -0.3041 -0.5462 -0.1260 54176TIP3 OH272590 5.339 4.885 13.587 -0.4286 -0.1884 0.6947 54176TIP3 H172591 5.335 4.972 13.625 -0.9234 0.3250 -0.4665 54176TIP3 H272592 5.429 4.875 13.558 -0.6000 0.3751 -0.0873 54177TIP3 OH272593 1.933 3.426 8.291 0.6308 0.0405 -0.0278 54177TIP3 H172594 2.023 3.413 8.263 0.3355 0.2544 -1.1048 54177TIP3 H272595 1.940 3.452 8.383 1.5915 -1.1130 0.2452 54178TIP3 OH272596 7.891 4.697 9.180 -0.0881 0.0742 0.3159 54178TIP3 H172597 7.915 4.697 9.273 0.9209 1.3331 0.0744 54178TIP3 H272598 7.894 4.789 9.155 -0.0540 -0.2857 -1.0494 54179TIP3 OH272599 7.173 3.752 9.665 -0.3813 -0.0956 -0.6472 54179TIP3 H172600 7.220 3.669 9.657 0.8832 0.3200 1.7494 54179TIP3 H272601 7.100 3.744 9.603 0.1451 -2.6612 -1.0375 54180TIP3 OH272602 4.682 3.630 14.150 0.4925 0.3384 -0.6073 54180TIP3 H172603 4.675 3.535 14.152 -1.0751 0.4238 0.3586 54180TIP3 H272604 4.762 3.650 14.197 -0.4276 -0.4604 1.4334 54181TIP3 OH272605 5.199 11.550 11.429 -0.8942 0.2652 0.5707 54181TIP3 H172606 5.209 11.526 11.521 1.1530 -0.0028 0.3311 54181TIP3 H272607 5.191 11.645 11.430 -0.0367 0.3406 0.9862 54182TIP3 OH272608 9.002 9.307 11.843 0.7187 0.1353 -0.2433 54182TIP3 H172609 8.943 9.243 11.881 0.1017 0.7158 -0.2053 54182TIP3 H272610 9.087 9.262 11.838 0.6397 -0.1907 1.1247 54183TIP3 OH272611 2.431 11.253 11.867 -0.1796 0.1935 -0.9996 54183TIP3 H172612 2.344 11.271 11.831 -0.6664 -0.8259 -0.3880 54183TIP3 H272613 2.488 11.318 11.826 -1.2678 1.0266 -1.2437 54184TIP3 OH272614 2.290 8.170 13.516 0.6273 -0.1825 -0.6532 54184TIP3 H172615 2.281 8.191 13.609 -3.0588 0.8131 -1.0805 54184TIP3 H272616 2.376 8.203 13.492 0.2939 2.7260 1.6780 54185TIP3 OH272617 11.080 10.891 12.264 0.7824 0.9295 0.1270 54185TIP3 H172618 11.031 10.900 12.182 -0.1721 -0.7571 0.4472 54185TIP3 H272619 11.141 10.819 12.248 0.4097 0.4094 0.9489 54186TIP3 OH272620 9.938 1.311 10.150 -0.1769 0.7922 0.0080 54186TIP3 H172621 10.013 1.251 10.146 0.8135 2.0734 -2.0051 54186TIP3 H272622 9.863 1.256 10.127 0.4432 -0.0595 -0.0558 54187TIP3 OH272623 8.794 7.581 9.895 -0.2422 0.2382 0.0917 54187TIP3 H172624 8.752 7.531 9.825 -0.8696 1.0306 -0.1176 54187TIP3 H272625 8.765 7.671 9.880 1.7304 0.8671 -0.1950 54188TIP3 OH272626 2.181 8.765 14.501 -0.3036 0.5761 -0.2687 54188TIP3 H172627 2.207 8.846 14.545 1.6745 1.0951 -2.1960 54188TIP3 H272628 2.261 8.736 14.457 -1.3436 -1.6898 -0.7602 54189TIP3 OH272629 11.049 1.091 14.051 -0.4973 -0.4389 0.0034 54189TIP3 H172630 10.957 1.072 14.033 -0.8439 -0.7305 1.8540 54189TIP3 H272631 11.075 1.025 14.115 1.0694 -0.4697 -0.6239 54190TIP3 OH272632 6.571 0.301 11.097 -0.0752 -0.6110 0.6828 54190TIP3 H172633 6.506 0.232 11.084 -0.7197 0.2126 -0.5874 54190TIP3 H272634 6.528 0.381 11.069 1.1281 0.1250 0.8447 54191TIP3 OH272635 0.581 6.107 10.148 -0.3783 0.5269 0.1677 54191TIP3 H172636 0.559 6.055 10.225 -0.7490 1.2962 0.5859 54191TIP3 H272637 0.569 6.198 10.175 -1.0792 0.7991 -0.9644 54192TIP3 OH272638 9.009 2.221 9.057 0.4986 -0.2011 0.2705 54192TIP3 H172639 9.070 2.195 8.988 -0.5984 -1.3727 -0.2903 54192TIP3 H272640 8.934 2.258 9.010 -0.8193 -2.1872 0.7258 54193TIP3 OH272641 10.980 1.465 12.391 -0.5852 -0.4777 -0.2371 54193TIP3 H172642 10.939 1.511 12.464 1.0240 -0.2757 0.5868 54193TIP3 H272643 11.011 1.382 12.429 0.1990 -0.4054 -0.6935 54194TIP3 OH272644 5.780 10.488 11.964 0.1596 -0.6164 -0.0691 54194TIP3 H172645 5.859 10.524 12.005 -1.5630 0.5426 2.4760 54194TIP3 H272646 5.709 10.516 12.021 -2.2032 -1.0687 -2.6093 54195TIP3 OH272647 4.682 0.028 13.003 0.3904 0.0503 0.3735 54195TIP3 H172648 4.726 -0.055 12.983 0.2985 -0.2009 1.1573 54195TIP3 H272649 4.752 0.094 12.998 1.2094 -0.5023 2.8265 54196TIP3 OH272650 0.027 2.523 7.828 0.1686 -0.4137 -0.0854 54196TIP3 H172651 -0.045 2.542 7.767 -1.2666 -1.8562 1.0716 54196TIP3 H272652 0.079 2.457 7.783 -1.0190 -1.6477 0.3100 54197TIP3 OH272653 9.454 1.691 9.075 0.4298 -0.0921 0.4378 54197TIP3 H172654 9.541 1.654 9.067 0.4873 0.1327 -0.0576 54197TIP3 H272655 9.400 1.620 9.109 0.3204 -0.9929 -1.4829 54198TIP3 OH272656 5.160 6.704 9.004 -0.4127 0.2794 -0.0932 54198TIP3 H172657 5.153 6.747 9.090 0.1116 -1.3857 0.8368 54198TIP3 H272658 5.253 6.711 8.982 -0.4744 0.3406 -0.3360 54199TIP3 OH272659 0.212 11.196 12.931 -0.0976 -1.0419 -0.3568 54199TIP3 H172660 0.176 11.279 12.963 -0.7650 -0.8422 -1.5887 54199TIP3 H272661 0.211 11.204 12.836 0.1189 -2.3498 -0.4842 54200TIP3 OH272662 7.734 3.958 9.613 0.2831 0.2430 0.1912 54200TIP3 H172663 7.652 3.909 9.611 1.2983 -1.5543 0.3508 54200TIP3 H272664 7.754 3.968 9.706 -0.3733 1.8450 0.1965 54201TIP3 OH272665 0.855 1.105 11.135 -0.2391 -0.5519 0.4496 54201TIP3 H172666 0.941 1.135 11.106 -1.5317 2.1428 -0.9289 54201TIP3 H272667 0.867 1.012 11.153 2.1820 -1.0623 -2.8599 54202TIP3 OH272668 7.443 6.327 11.108 0.0480 -0.1369 -0.1421 54202TIP3 H172669 7.486 6.390 11.051 0.5235 -0.4657 -0.1592 54202TIP3 H272670 7.503 6.252 11.111 -1.3357 -1.3734 -1.6084 54203TIP3 OH272671 5.515 3.818 14.056 -0.4572 -0.3598 0.0639 54203TIP3 H172672 5.508 3.743 13.997 0.4156 -1.2312 1.0248 54203TIP3 H272673 5.437 3.871 14.037 -1.4690 -1.8648 -0.1356 54204TIP3 OH272674 0.466 6.212 10.485 0.5276 -1.0015 -0.1771 54204TIP3 H172675 0.519 6.291 10.486 2.9079 -2.4191 -2.1072 54204TIP3 H272676 0.397 6.230 10.422 0.8306 -0.3463 -0.3269 54205TIP3 OH272677 7.747 5.649 6.603 0.1355 -0.3127 -0.9466 54205TIP3 H172678 7.789 5.591 6.667 0.7552 2.2627 1.1387 54205TIP3 H272679 7.665 5.604 6.581 -0.9895 -0.6694 3.0084 54206TIP3 OH272680 4.367 8.667 9.833 0.5328 -0.2526 -0.1408 54206TIP3 H172681 4.350 8.757 9.861 -0.5969 -0.3868 -0.3311 54206TIP3 H272682 4.460 8.665 9.813 0.5034 0.9772 -0.4935 54207TIP3 OH272683 10.893 11.316 9.020 0.1603 0.0752 -0.5436 54207TIP3 H172684 10.891 11.221 9.023 2.1814 -0.1006 -2.3668 54207TIP3 H272685 10.948 11.341 9.094 1.3167 -0.3517 -1.2253 54208TIP3 OH272686 3.174 10.313 10.510 -0.1738 -0.4485 0.1834 54208TIP3 H172687 3.180 10.247 10.580 -1.1965 -0.0786 0.6402 54208TIP3 H272688 3.203 10.394 10.550 -1.2704 -0.1217 0.3623 54209TIP3 OH272689 7.639 9.091 13.135 0.0684 0.5023 -0.7943 54209TIP3 H172690 7.696 9.039 13.192 0.2930 1.1696 -0.4091 54209TIP3 H272691 7.614 9.030 13.065 -1.4221 -0.7848 0.7906 54210TIP3 OH272692 8.093 9.074 7.947 -0.1972 -0.0547 0.0376 54210TIP3 H172693 8.013 9.100 7.993 0.8072 1.0502 1.2650 54210TIP3 H272694 8.069 9.076 7.854 -2.2520 -2.2296 0.4428 54211TIP3 OH272695 7.942 10.284 6.868 0.4008 -0.3347 -0.2290 54211TIP3 H172696 7.914 10.375 6.877 -0.1230 -0.6460 1.6766 54211TIP3 H272697 7.861 10.235 6.855 0.6157 -0.6112 -0.5470 54212TIP3 OH272698 5.711 1.627 10.487 -0.5582 0.1144 0.2676 54212TIP3 H172699 5.776 1.653 10.552 0.3734 -2.2491 0.3691 54212TIP3 H272700 5.630 1.614 10.538 -1.1202 2.7309 0.1870 54213TIP3 OH272701 5.939 0.647 11.169 0.2937 -0.6057 0.5822 54213TIP3 H172702 5.947 0.677 11.260 -0.1846 -0.8278 0.6985 54213TIP3 H272703 5.850 0.614 11.162 0.3651 -0.6965 0.0602 54214TIP3 OH272704 9.343 7.861 12.233 -0.2598 0.1705 -0.5974 54214TIP3 H172705 9.418 7.876 12.175 -0.4815 0.3691 -0.8338 54214TIP3 H272706 9.267 7.868 12.176 -0.3920 -1.7359 -0.7016 54215TIP3 OH272707 2.169 10.972 14.470 1.2400 -0.1159 -0.1292 54215TIP3 H172708 2.153 11.015 14.386 2.9064 0.9745 0.0537 54215TIP3 H272709 2.082 10.960 14.508 0.5987 3.2218 -0.1943 54216TIP3 OH272710 5.486 6.435 10.772 0.5620 -0.5357 -0.5455 54216TIP3 H172711 5.423 6.368 10.797 -0.5704 0.6484 -0.0864 54216TIP3 H272712 5.472 6.447 10.678 -0.8874 0.6335 -0.2274 54217TIP3 OH272713 6.649 6.405 8.386 -0.6272 -0.0383 -0.4720 54217TIP3 H172714 6.556 6.429 8.385 -0.4513 1.0137 1.5540 54217TIP3 H272715 6.687 6.452 8.312 -1.6369 -0.1473 -1.0732 54218TIP3 OH272716 10.262 9.862 14.177 0.1106 0.0002 0.5156 54218TIP3 H172717 10.315 9.893 14.104 1.2258 -2.6687 0.1208 54218TIP3 H272718 10.187 9.819 14.136 -1.5888 2.1770 1.0686 54219TIP3 OH272719 3.299 5.322 10.795 0.4391 -0.6088 0.1363 54219TIP3 H172720 3.370 5.328 10.731 -0.6212 0.5643 -1.0009 54219TIP3 H272721 3.332 5.264 10.863 3.0370 1.0454 0.4148 54220TIP3 OH272722 7.185 1.377 8.763 0.1952 0.4136 0.1155 54220TIP3 H172723 7.112 1.376 8.825 0.8163 -1.8246 0.9213 54220TIP3 H272724 7.161 1.310 8.698 -0.5499 2.8479 -2.3138 54221TIP3 OH272725 9.701 7.493 11.191 0.0552 0.3757 0.1589 54221TIP3 H172726 9.756 7.559 11.149 1.4985 -0.7903 0.1411 54221TIP3 H272727 9.656 7.449 11.119 -1.0704 1.4163 0.1818 54222TIP3 OH272728 4.714 6.044 13.336 -0.2152 0.2397 0.0192 54222TIP3 H172729 4.714 5.970 13.397 1.0784 -0.9768 -1.3615 54222TIP3 H272730 4.746 6.118 13.388 -0.7395 -0.3442 1.2233 54223TIP3 OH272731 10.240 11.210 14.601 0.1401 0.2173 0.1298 54223TIP3 H172732 10.167 11.269 14.615 1.7251 2.2238 0.3904 54223TIP3 H272733 10.252 11.166 14.685 -0.1982 0.5247 0.3381 54224TIP3 OH272734 3.823 6.477 12.730 -0.6646 0.3793 -0.9656 54224TIP3 H172735 3.748 6.478 12.669 -0.4186 -2.3209 -1.4402 54224TIP3 H272736 3.897 6.449 12.676 0.3213 1.2322 -0.0931 54225TIP3 OH272737 1.101 8.278 11.718 -0.2293 0.4613 -0.2008 54225TIP3 H172738 1.180 8.319 11.753 0.7456 2.1649 -3.8742 54225TIP3 H272739 1.128 8.189 11.697 0.0492 0.3587 0.5713 54226TIP3 OH272740 8.291 4.786 10.916 -0.1266 -0.0391 0.4605 54226TIP3 H172741 8.377 4.782 10.874 -0.2587 -0.6319 0.2285 54226TIP3 H272742 8.280 4.699 10.956 -1.1967 -0.4803 -0.7057 54227TIP3 OH272743 8.768 4.981 14.572 0.9670 -0.0421 0.3038 54227TIP3 H172744 8.863 4.967 14.568 1.4273 2.1070 1.7801 54227TIP3 H272745 8.748 5.034 14.495 0.9442 -0.5617 -0.0497 54228TIP3 OH272746 7.867 -0.008 10.161 -0.6338 -0.4286 0.8667 54228TIP3 H172747 7.826 -0.049 10.237 -0.5290 0.5229 1.4494 54228TIP3 H272748 7.830 0.080 10.157 -0.8470 -0.5485 -0.3578 54229TIP3 OH272749 8.307 5.654 8.504 -0.2955 0.2717 -0.2721 54229TIP3 H172750 8.232 5.704 8.474 -0.7437 -0.6565 -0.7393 54229TIP3 H272751 8.338 5.701 8.582 -0.9649 1.0155 -0.4453 54230TIP3 OH272752 0.835 3.423 8.779 0.3333 -0.7694 0.1153 54230TIP3 H172753 0.851 3.428 8.874 0.9191 -2.3983 0.1370 54230TIP3 H272754 0.753 3.375 8.771 -1.0561 1.4898 -0.1974 54231TIP3 OH272755 8.802 6.185 11.920 -0.7519 -0.1336 -0.5299 54231TIP3 H172756 8.721 6.136 11.908 -1.3388 1.0685 -1.7292 54231TIP3 H272757 8.867 6.119 11.941 -1.9356 -1.1784 -0.0277 54232TIP3 OH272758 2.868 6.633 10.469 0.1328 -0.4932 -0.4301 54232TIP3 H172759 2.941 6.572 10.461 0.2323 -0.4742 0.2551 54232TIP3 H272760 2.871 6.662 10.561 0.1752 0.6508 -0.7769 54233TIP3 OH272761 7.619 4.023 14.502 0.0786 0.2026 0.0126 54233TIP3 H172762 7.539 4.023 14.449 -0.0800 1.4797 0.2259 54233TIP3 H272763 7.690 4.016 14.439 -0.1915 -2.9502 -0.0880 54234TIP3 OH272764 5.707 0.198 12.269 -0.2587 0.2681 -0.3429 54234TIP3 H172765 5.714 0.262 12.197 -1.8053 -0.9645 -1.6718 54234TIP3 H272766 5.641 0.235 12.327 -2.5140 -0.8416 -2.0420 54235TIP3 OH272767 2.408 6.445 10.124 -0.2826 0.0834 0.1308 54235TIP3 H172768 2.422 6.438 10.219 -0.0184 -0.9840 0.0192 54235TIP3 H272769 2.406 6.355 10.093 -2.1074 0.3524 -0.6449 54236TIP3 OH272770 9.018 6.973 9.376 0.1380 0.0851 -0.2212 54236TIP3 H172771 8.968 6.894 9.396 -0.7695 0.7010 0.0146 54236TIP3 H272772 9.095 6.967 9.432 -1.5815 1.0050 2.4571 54237TIP3 OH272773 5.262 2.204 10.854 0.3706 0.2214 0.1887 54237TIP3 H172774 5.274 2.197 10.759 -0.0550 -0.6390 0.1946 54237TIP3 H272775 5.249 2.114 10.884 3.7965 0.0425 1.5362 54238TIP3 OH272776 11.418 1.263 13.686 0.3555 -0.6368 -0.1289 54238TIP3 H172777 11.430 1.355 13.664 -0.7383 -0.9774 -2.3294 54238TIP3 H272778 11.346 1.263 13.749 0.5780 0.0086 0.1429 54239TIP3 OH272779 1.165 1.150 8.259 -0.3952 -0.0576 -0.1210 54239TIP3 H172780 1.112 1.071 8.263 -1.0860 0.3697 -0.6557 54239TIP3 H272781 1.102 1.221 8.245 0.3536 0.3916 -1.4121 54240TIP3 OH272782 8.524 7.825 12.260 0.2196 -0.9108 0.4694 54240TIP3 H172783 8.513 7.775 12.180 0.6237 -0.1605 -0.0715 54240TIP3 H272784 8.611 7.803 12.292 0.0181 -1.2904 0.7717 54241TIP3 OH272785 0.200 0.259 12.588 0.3419 0.7948 -0.3088 54241TIP3 H172786 0.202 0.207 12.668 -0.1957 0.0143 -0.7941 54241TIP3 H272787 0.292 0.268 12.563 0.3991 -3.1703 -2.2556 54242TIP3 OH272788 1.232 3.078 7.338 0.2485 0.4792 -0.1867 54242TIP3 H172789 1.138 3.060 7.336 0.5710 -1.3384 -1.3253 54242TIP3 H272790 1.239 3.164 7.379 -1.8775 0.5018 0.2474 54243TIP3 OH272791 1.663 0.447 13.056 1.1661 -0.8400 -0.1193 54243TIP3 H172792 1.717 0.522 13.031 -0.6781 1.3891 1.9996 54243TIP3 H272793 1.722 0.387 13.100 2.3936 0.2250 -0.2702 54244TIP3 OH272794 9.399 6.290 10.365 0.3451 0.0354 0.5005 54244TIP3 H172795 9.419 6.370 10.317 -0.6591 0.0672 0.1106 54244TIP3 H272796 9.459 6.225 10.330 1.1230 0.5873 0.7720 54245TIP3 OH272797 10.113 11.451 12.486 -0.2484 -0.0073 -0.1112 54245TIP3 H172798 10.094 11.486 12.399 0.5821 -3.2447 -1.7185 54245TIP3 H272799 10.198 11.408 12.477 -0.0659 -0.3302 2.3825 54246TIP3 OH272800 3.235 2.478 12.018 -0.4182 -0.7110 -0.0601 54246TIP3 H172801 3.207 2.400 11.970 1.9928 -1.7456 0.0750 54246TIP3 H272802 3.257 2.447 12.106 0.2451 0.1498 0.1013 54247TIP3 OH272803 2.621 7.979 14.472 -0.1539 0.0134 0.9900 54247TIP3 H172804 2.692 8.022 14.424 -0.5781 -0.3770 -0.0212 54247TIP3 H272805 2.557 8.049 14.487 0.6857 0.5238 2.4824 54248TIP3 OH272806 1.956 8.623 14.507 -0.8212 0.0275 -0.0002 54248TIP3 H172807 1.934 8.568 14.582 -0.9872 2.1506 1.5997 54248TIP3 H272808 2.021 8.685 14.540 0.0736 0.2397 -1.9691 54249TIP3 OH272809 10.648 7.221 13.580 -0.5477 -0.0667 -0.4354 54249TIP3 H172810 10.723 7.179 13.621 0.2746 -0.3659 -2.1562 54249TIP3 H272811 10.633 7.171 13.500 -0.7852 1.7017 -1.5586 54250TIP3 OH272812 2.518 9.042 13.277 -0.0961 0.4503 -0.2207 54250TIP3 H172813 2.510 9.131 13.312 -0.1084 0.8946 -1.3141 54250TIP3 H272814 2.467 8.988 13.338 -2.4022 1.5987 -1.0014 54251TIP3 OH272815 6.261 5.489 15.344 -0.0462 -0.1100 0.0263 54251TIP3 H172816 6.243 5.492 15.250 0.1824 -2.5588 -0.1525 54251TIP3 H272817 6.178 5.462 15.384 -0.7031 2.7250 0.8174 54252TIP3 OH272818 1.167 1.806 9.434 -0.4011 -0.2139 0.6540 54252TIP3 H172819 1.246 1.768 9.394 0.9157 1.0373 1.9416 54252TIP3 H272820 1.156 1.758 9.516 -0.3319 0.3129 0.9812 54253TIP3 OH272821 5.696 6.263 13.113 0.1468 -0.9437 0.3134 54253TIP3 H172822 5.692 6.181 13.162 0.0837 -1.3354 -0.3459 54253TIP3 H272823 5.784 6.265 13.076 0.5038 -0.2211 1.1577 54254TIP3 OH272824 3.752 1.011 12.542 -0.1600 -0.0383 -0.4039 54254TIP3 H172825 3.812 1.055 12.482 0.6895 0.7807 0.9881 54254TIP3 H272826 3.809 0.976 12.611 -1.3170 1.6230 1.4929 54255TIP3 OH272827 2.101 10.677 7.994 -0.5553 0.4287 0.0186 54255TIP3 H172828 2.176 10.678 7.935 0.1955 -0.0935 0.9228 54255TIP3 H272829 2.121 10.743 8.060 -0.7574 0.1029 0.4132 54256TIP3 OH272830 9.904 5.420 11.875 0.3576 -0.1252 -0.7228 54256TIP3 H172831 9.841 5.369 11.926 -0.4683 0.6924 -0.9032 54256TIP3 H272832 9.934 5.359 11.807 -0.7381 -0.3514 -1.0347 54257TIP3 OH272833 9.134 0.367 12.466 -0.0078 -0.3086 0.0453 54257TIP3 H172834 9.042 0.391 12.471 -0.3102 -1.1639 -0.9997 54257TIP3 H272835 9.155 0.370 12.372 0.8718 -0.6736 0.2125 54258TIP3 OH272836 0.628 1.763 7.391 -0.1103 0.5356 -0.1619 54258TIP3 H172837 0.625 1.830 7.323 0.0884 1.4284 0.6846 54258TIP3 H272838 0.717 1.770 7.427 -0.1338 -0.0903 0.0331 54259TIP3 OH272839 8.940 5.531 15.605 -0.1335 -0.0346 -0.5461 54259TIP3 H172840 8.898 5.585 15.537 -2.2757 -0.9943 -0.0813 54259TIP3 H272841 8.916 5.573 15.687 -0.9439 -1.0605 -0.2342 54260TIP3 OH272842 9.944 4.929 11.302 0.0073 0.3720 -0.5111 54260TIP3 H172843 10.004 5.001 11.282 1.3025 -0.6773 -0.5806 54260TIP3 H272844 9.889 4.922 11.223 0.6448 0.5432 -0.9846 54261TIP3 OH272845 9.768 8.920 11.740 -0.2585 0.8416 0.4810 54261TIP3 H172846 9.814 8.878 11.667 0.1174 0.6608 0.8153 54261TIP3 H272847 9.687 8.954 11.701 -1.0198 -0.9787 0.3816 54262TIP3 OH272848 6.484 1.884 11.824 -0.2042 -0.3552 0.0122 54262TIP3 H172849 6.442 1.798 11.826 -0.2891 -0.3097 0.1596 54262TIP3 H272850 6.438 1.930 11.753 -1.6955 0.3483 1.3772 54263TIP3 OH272851 8.276 8.450 7.187 0.0587 -0.3719 0.0259 54263TIP3 H172852 8.187 8.466 7.219 0.7919 0.1349 1.9465 54263TIP3 H272853 8.295 8.524 7.130 -0.9717 -0.8303 -0.9423 54264TIP3 OH272854 10.552 2.488 13.515 0.0293 -0.1008 -0.2247 54264TIP3 H172855 10.625 2.531 13.471 0.1050 -1.1830 -1.2250 54264TIP3 H272856 10.593 2.422 13.570 -0.1454 0.0878 0.1329 54265TIP3 OH272857 0.463 4.251 13.136 -0.2218 0.0020 0.2987 54265TIP3 H172858 0.485 4.340 13.107 0.0612 0.1684 1.0226 54265TIP3 H272859 0.536 4.197 13.107 0.1335 0.1941 0.8291 54266TIP3 OH272860 5.012 11.024 11.154 0.0750 -0.4794 -0.1337 54266TIP3 H172861 4.997 11.111 11.190 1.6679 -0.5876 0.9009 54266TIP3 H272862 5.019 11.037 11.060 2.0134 0.8209 0.1374 54267TIP3 OH272863 6.435 10.839 12.729 -0.0495 -0.5933 0.0962 54267TIP3 H172864 6.407 10.816 12.817 -1.4788 -0.4622 -0.3084 54267TIP3 H272865 6.372 10.905 12.699 0.9038 -0.0166 -0.7210 54268TIP3 OH272866 7.028 0.801 13.395 -0.1103 0.5100 -0.5436 54268TIP3 H172867 7.053 0.812 13.487 -0.2946 0.0999 -0.4434 54268TIP3 H272868 7.046 0.709 13.375 1.4314 0.9632 -1.3818 54269TIP3 OH272869 7.154 2.867 10.246 0.8732 0.5773 -0.2900 54269TIP3 H172870 7.123 2.783 10.214 -0.0339 0.9357 -0.3765 54269TIP3 H272871 7.209 2.846 10.321 0.1093 -0.0529 0.0985 54270TIP3 OH272872 8.365 4.470 14.458 -0.2902 0.4692 -0.0045 54270TIP3 H172873 8.366 4.536 14.527 -1.7948 -0.1889 0.6745 54270TIP3 H272874 8.346 4.519 14.378 0.3446 1.0759 0.2056 54271TIP3 OH272875 2.289 3.976 8.728 0.6253 0.0432 0.4495 54271TIP3 H172876 2.374 4.015 8.712 0.1967 1.0182 0.5038 54271TIP3 H272877 2.240 3.991 8.646 1.2016 -2.4854 -0.4685 54272TIP3 OH272878 7.411 6.838 13.500 0.1884 -0.1134 -0.2334 54272TIP3 H172879 7.382 6.926 13.478 1.3740 0.3468 -0.0010 54272TIP3 H272880 7.335 6.797 13.540 -0.2002 0.9954 0.1867 54273TIP3 OH272881 2.227 5.911 11.312 0.1209 0.4179 0.1231 54273TIP3 H172882 2.321 5.927 11.321 -0.1151 1.6755 0.5288 54273TIP3 H272883 2.188 5.998 11.308 -1.0363 -0.0895 -0.0235 54274TIP3 OH272884 1.446 0.096 10.537 -0.0387 -0.0132 -0.0190 54274TIP3 H172885 1.470 0.100 10.445 0.4424 1.8939 0.1498 54274TIP3 H272886 1.508 0.035 10.576 -0.1717 -0.7436 -0.9145 54275TIP3 OH272887 8.034 5.624 7.396 -1.0146 0.6266 -0.1170 54275TIP3 H172888 8.071 5.711 7.381 -1.2224 0.7424 0.0458 54275TIP3 H272889 8.002 5.626 7.486 -1.4120 0.5261 -0.2543 54276TIP3 OH272890 3.913 4.200 14.427 -0.1663 0.4597 0.3303 54276TIP3 H172891 3.979 4.145 14.468 0.0740 -1.0076 -1.9069 54276TIP3 H272892 3.963 4.268 14.381 -0.0569 -1.2156 -2.1773 54277TIP3 OH272893 6.063 5.776 11.329 0.3738 -0.0070 0.1305 54277TIP3 H172894 6.037 5.765 11.238 -0.5845 -0.2762 0.4212 54277TIP3 H272895 6.057 5.687 11.366 1.5444 -0.0463 0.2639 54278TIP3 OH272896 4.322 5.516 8.051 0.6425 0.1974 0.2134 54278TIP3 H172897 4.248 5.500 8.109 1.5953 0.5864 1.5793 54278TIP3 H272898 4.395 5.470 8.092 1.6344 1.5506 0.0533 54279TIP3 OH272899 9.284 5.480 8.524 -0.0347 0.3653 0.1622 54279TIP3 H172900 9.375 5.503 8.546 0.7284 -0.5678 -1.7380 54279TIP3 H272901 9.273 5.392 8.558 0.6411 -0.4787 -1.6584 54280TIP3 OH272902 4.349 5.224 8.537 -0.0075 -0.0103 0.1331 54280TIP3 H172903 4.424 5.229 8.477 1.0884 0.8781 1.4987 54280TIP3 H272904 4.387 5.239 8.623 -1.5267 -1.3232 1.0798 54281TIP3 OH272905 4.517 0.381 9.015 0.9320 0.2860 -0.9837 54281TIP3 H172906 4.604 0.372 9.054 0.7341 -1.1906 -0.8149 54281TIP3 H272907 4.464 0.315 9.060 -0.8130 2.4669 0.3227 54282TIP3 OH272908 5.178 7.589 11.855 0.3827 0.4127 0.2073 54282TIP3 H172909 5.177 7.640 11.774 0.2615 -0.4641 -0.3716 54282TIP3 H272910 5.270 7.565 11.866 0.3015 -0.0488 -0.0678 54283TIP3 OH272911 1.900 3.342 12.017 0.0097 0.3572 0.4312 54283TIP3 H172912 1.968 3.395 12.058 0.4584 -0.0582 0.2321 54283TIP3 H272913 1.887 3.269 12.078 -0.6853 0.7372 0.7600 54284TIP3 OH272914 7.265 1.718 14.509 -0.4115 0.1410 -0.7750 54284TIP3 H172915 7.204 1.659 14.465 -0.7370 0.0644 -0.2285 54284TIP3 H272916 7.209 1.780 14.555 -0.0801 1.3819 -1.9835 54285TIP3 OH272917 7.485 2.305 10.534 0.6181 -0.0012 0.0806 54285TIP3 H172918 7.466 2.363 10.608 -1.1517 1.2895 -1.2709 54285TIP3 H272919 7.516 2.224 10.574 0.0654 0.7596 2.2112 54286TIP3 OH272920 3.715 3.114 8.014 0.0646 -0.3802 0.0017 54286TIP3 H172921 3.734 3.085 7.925 3.4873 -0.9073 0.7921 54286TIP3 H272922 3.681 3.036 8.058 -1.8709 -0.0621 -0.7875 54287TIP3 OH272923 7.817 5.647 7.167 0.5763 0.1016 -0.4793 54287TIP3 H172924 7.895 5.601 7.199 -0.3111 -0.4302 1.0457 54287TIP3 H272925 7.767 5.580 7.121 0.8519 0.3565 -1.1515 54288TIP3 OH272926 1.308 2.861 13.860 0.1231 -0.3284 -0.1924 54288TIP3 H172927 1.367 2.886 13.790 0.6225 0.8374 0.6087 54288TIP3 H272928 1.353 2.791 13.907 0.5641 0.0753 -0.0092 54289TIP3 OH272929 3.772 4.945 11.164 -0.1399 0.0857 0.4320 54289TIP3 H172930 3.781 4.999 11.242 -1.8810 0.8504 0.1637 54289TIP3 H272931 3.752 5.007 11.094 -0.5370 -0.7434 -0.2103 54290TIP3 OH272932 6.385 0.641 11.906 0.0321 0.4310 0.7156 54290TIP3 H172933 6.464 0.596 11.936 0.2508 0.3709 0.0665 54290TIP3 H272934 6.328 0.645 11.983 -0.0321 -1.0402 0.7685 54291TIP3 OH272935 6.248 3.222 9.484 -0.0366 0.1429 0.3137 54291TIP3 H172936 6.253 3.238 9.389 -0.4902 -0.4140 0.1874 54291TIP3 H272937 6.244 3.309 9.523 4.5417 0.7029 0.1371 54292TIP3 OH272938 8.056 0.290 14.754 0.1472 0.7366 0.6531 54292TIP3 H172939 8.021 0.379 14.752 1.1676 1.1545 0.6891 54292TIP3 H272940 8.145 0.299 14.721 -0.5298 -0.6618 -1.7983 54293TIP3 OH272941 4.436 6.579 13.093 0.5997 -0.3496 0.0580 54293TIP3 H172942 4.408 6.529 13.169 1.0365 -0.6969 -0.0042 54293TIP3 H272943 4.531 6.587 13.103 0.8956 -1.7055 -1.1970 54294TIP3 OH272944 4.681 6.597 13.230 -0.0976 0.2928 -0.0189 54294TIP3 H172945 4.692 6.650 13.309 0.0086 0.6454 -0.2694 54294TIP3 H272946 4.752 6.624 13.172 0.1006 -0.2952 -0.0575 54295TIP3 OH272947 6.008 6.356 15.545 -0.1575 -0.1665 -0.0788 54295TIP3 H172948 5.976 6.373 15.633 -0.1844 -1.0846 0.1000 54295TIP3 H272949 6.103 6.345 15.555 -0.1723 -0.3608 -0.1489 54296TIP3 OH272950 7.266 11.103 10.478 -0.1158 -0.1438 -0.3361 54296TIP3 H172951 7.298 11.017 10.503 -1.5546 -0.5010 0.3682 54296TIP3 H272952 7.228 11.139 10.558 0.3838 1.1303 -0.6369 54297TIP3 OH272953 11.444 9.389 10.832 -0.1023 -0.7228 -0.0073 54297TIP3 H172954 11.464 9.342 10.751 1.2420 -1.0147 0.4710 54297TIP3 H272955 11.371 9.447 10.808 -1.9844 -3.1287 -0.5863 54298TIP3 OH272956 9.445 6.673 10.560 0.0654 -0.0060 0.1302 54298TIP3 H172957 9.443 6.624 10.478 1.0720 0.5806 -0.2654 54298TIP3 H272958 9.357 6.710 10.569 -0.5122 -1.3160 0.1027 54299TIP3 OH272959 4.030 6.326 7.639 0.3520 -0.2211 -0.2898 54299TIP3 H172960 4.007 6.351 7.549 -0.0114 -1.2605 -0.5009 54299TIP3 H272961 3.946 6.311 7.682 0.5383 -1.5271 -0.3238 54300TIP3 OH272962 4.740 11.270 10.037 -0.3209 0.4498 -0.7989 54300TIP3 H172963 4.820 11.256 10.089 -1.4878 -1.1960 0.6975 54300TIP3 H272964 4.690 11.333 10.088 -0.9463 -0.2517 -0.5262 54301TIP3 OH272965 7.119 8.353 11.807 -0.3536 -0.3340 0.6347 54301TIP3 H172966 7.201 8.383 11.844 0.6395 0.1422 -1.7474 54301TIP3 H272967 7.075 8.433 11.777 -0.8019 -0.7294 0.2063 54302TIP3 OH272968 10.295 4.370 8.671 -0.3932 -0.4752 0.3360 54302TIP3 H172969 10.366 4.349 8.609 0.0668 -0.5565 0.8768 54302TIP3 H272970 10.227 4.306 8.653 0.0639 -0.9948 0.4334 54303TIP3 OH272971 7.683 5.137 14.968 0.1884 -0.4867 0.3260 54303TIP3 H172972 7.740 5.127 14.892 1.3920 1.1711 0.9628 54303TIP3 H272973 7.622 5.206 14.943 -0.6673 -1.2662 0.1872 54304TIP3 OH272974 2.085 3.824 7.402 -0.0178 0.1426 0.3349 54304TIP3 H172975 1.998 3.826 7.362 1.1223 -0.5344 -2.3898 54304TIP3 H272976 2.087 3.901 7.459 -1.9896 0.8262 -0.4298 54305TIP3 OH272977 7.755 1.386 7.723 -0.1640 0.3349 0.5307 54305TIP3 H172978 7.691 1.377 7.652 0.3417 0.1469 0.0968 54305TIP3 H272979 7.818 1.316 7.707 -0.7552 -0.5670 1.9329 54306TIP3 OH272980 8.828 6.566 14.185 -0.0193 0.0550 0.4934 54306TIP3 H172981 8.904 6.613 14.152 0.6591 -0.6142 1.0515 54306TIP3 H272982 8.824 6.486 14.133 -0.1409 -0.0743 0.6988 54307TIP3 OH272983 11.275 4.192 10.071 -0.2845 0.3343 0.1100 54307TIP3 H172984 11.191 4.177 10.027 1.5328 -0.1606 -3.5775 54307TIP3 H272985 11.341 4.166 10.006 2.7695 1.4106 2.5463 54308TIP3 OH272986 8.758 7.096 11.776 -0.1795 0.9599 0.5388 54308TIP3 H172987 8.714 7.179 11.759 0.9128 1.4429 -0.1176 54308TIP3 H272988 8.846 7.122 11.806 -0.0046 0.0477 0.8263 54309TIP3 OH272989 4.136 1.918 10.174 0.4369 0.5482 -0.5902 54309TIP3 H172990 4.189 1.867 10.236 -1.0235 1.7070 1.7781 54309TIP3 H272991 4.162 2.009 10.191 -1.1527 1.0078 -0.4847 54310TIP3 OH272992 1.511 11.307 11.637 -0.3752 -0.1799 0.0779 54310TIP3 H172993 1.515 11.212 11.628 0.7074 -0.1180 -0.1923 54310TIP3 H272994 1.481 11.338 11.552 0.1442 -0.2295 -0.1268 54311TIP3 OH272995 6.769 9.276 13.126 0.1990 -0.1701 0.0696 54311TIP3 H172996 6.744 9.185 13.112 0.5245 -0.5351 1.7010 54311TIP3 H272997 6.853 9.285 13.082 -0.1009 -0.4861 -0.5817 54312TIP3 OH272998 10.713 3.142 9.555 -0.0075 0.4431 0.3039 54312TIP3 H172999 10.670 3.223 9.583 0.8381 0.3034 2.1339 54312TIP3 H273000 10.705 3.083 9.630 0.9243 -0.5731 -0.3598 54313TIP3 OH273001 10.712 10.871 14.553 0.4168 0.0830 0.2257 54313TIP3 H173002 10.691 10.834 14.639 0.4735 -0.5760 -0.0372 54313TIP3 H273003 10.757 10.953 14.572 -0.1324 0.2519 0.8178 54314TIP3 OH273004 5.489 9.720 10.048 -0.1269 -0.7736 0.5126 54314TIP3 H173005 5.431 9.766 10.109 0.6024 -0.6503 1.1380 54314TIP3 H273006 5.485 9.772 9.968 1.6421 1.2193 1.5798 54315TIP3 OH273007 4.521 4.291 14.349 0.6986 0.4701 -0.1298 54315TIP3 H173008 4.431 4.310 14.320 0.8434 0.8389 -0.3425 54315TIP3 H273009 4.555 4.231 14.283 0.4509 -0.0502 0.2072 54316TIP3 OH273010 11.082 10.072 13.802 -0.7324 0.2985 -0.2323 54316TIP3 H173011 10.997 10.110 13.823 0.7804 3.2828 1.0829 54316TIP3 H273012 11.100 10.012 13.875 -0.8154 1.2729 0.6069 54317TIP3 OH273013 4.954 2.647 12.147 0.4152 -0.4555 -0.2038 54317TIP3 H173014 4.881 2.680 12.096 -0.3176 0.3332 1.2817 54317TIP3 H273015 5.027 2.706 12.127 0.3108 -0.5215 -0.7798 54318TIP3 OH273016 8.517 6.669 14.235 0.4626 0.5764 0.5619 54318TIP3 H173017 8.533 6.668 14.141 -2.0024 -2.4436 0.0267 54318TIP3 H273018 8.551 6.586 14.267 1.0440 1.4432 2.3480 54319TIP3 OH273019 6.884 0.986 13.543 -0.2352 0.1941 0.3306 54319TIP3 H173020 6.930 0.942 13.614 1.1783 1.0157 -0.0358 54319TIP3 H273021 6.933 0.962 13.464 1.7540 3.6969 0.2757 54320TIP3 OH273022 6.611 8.132 9.871 -0.7349 -0.3137 0.3392 54320TIP3 H173023 6.518 8.156 9.870 -1.1038 -1.4323 2.2733 54320TIP3 H273024 6.653 8.199 9.925 -0.8040 -0.9717 1.2199 54321TIP3 OH273025 9.521 10.890 12.820 0.6387 0.5964 -0.3651 54321TIP3 H173026 9.596 10.908 12.764 0.5765 1.1202 -0.2875 54321TIP3 H273027 9.453 10.950 12.789 0.2636 0.1663 -0.4050 54322TIP3 OH273028 2.733 5.359 12.159 -0.0088 -0.5655 -0.3776 54322TIP3 H173029 2.651 5.388 12.121 0.0142 0.7484 0.5406 54322TIP3 H273030 2.795 5.359 12.085 -0.3456 0.3895 -0.6661 54323TIP3 OH273031 2.940 4.779 10.253 0.1871 0.4561 -0.0784 54323TIP3 H173032 2.845 4.780 10.262 0.1751 -0.2448 -0.0375 54323TIP3 H273033 2.969 4.861 10.293 -0.3478 0.3389 0.5630 54324TIP3 OH273034 3.372 4.047 10.427 0.0637 0.3141 -0.1546 54324TIP3 H173035 3.357 4.120 10.367 1.8007 0.8827 0.0504 54324TIP3 H273036 3.463 4.022 10.412 -0.8802 -2.9299 -1.3880 54325TIP3 OH273037 1.129 4.360 11.359 -0.1312 -0.5752 -0.2584 54325TIP3 H173038 1.208 4.375 11.306 -0.8851 -0.4218 -1.3906 54325TIP3 H273039 1.119 4.440 11.410 1.4670 -1.3289 1.3221 54326TIP3 OH273040 9.965 1.829 8.942 0.7111 0.3308 0.6725 54326TIP3 H173041 9.932 1.742 8.920 -0.1320 0.7231 0.3703 54326TIP3 H273042 9.891 1.888 8.927 1.9285 1.4425 -1.4645 54327TIP3 OH273043 9.265 7.412 9.244 -0.2020 -0.3076 -0.1242 54327TIP3 H173044 9.243 7.404 9.151 -0.0542 -0.5130 -0.1408 54327TIP3 H273045 9.180 7.426 9.287 -0.2310 0.1553 -0.3297 54328TIP3 OH273046 5.619 8.974 13.522 -0.2652 0.0572 -0.3828 54328TIP3 H173047 5.622 8.889 13.477 -0.8620 0.0105 -0.3425 54328TIP3 H273048 5.621 9.038 13.451 -1.5785 -0.0229 -0.5045 54329TIP3 OH273049 6.600 1.739 9.210 0.3629 0.1451 0.2771 54329TIP3 H173050 6.580 1.800 9.139 1.6904 0.4992 0.1828 54329TIP3 H273051 6.587 1.790 9.290 -0.7921 -0.1525 0.3001 54330TIP3 OH273052 10.981 3.559 13.796 -0.4400 -0.2726 -0.2187 54330TIP3 H173053 10.975 3.622 13.725 -1.0170 -0.5913 -0.4613 54330TIP3 H273054 10.929 3.484 13.767 -1.1363 -0.1970 0.7509 54331TIP3 OH273055 9.993 10.455 13.964 -0.1474 0.4039 -0.3883 54331TIP3 H173056 10.082 10.431 13.993 -0.7344 -0.4612 0.7758 54331TIP3 H273057 9.990 10.550 13.975 0.9884 0.5886 -1.4834 54332TIP3 OH273058 9.450 3.031 11.545 -0.3615 -0.4533 0.0902 54332TIP3 H173059 9.369 3.049 11.496 0.4702 -1.1515 -1.6355 54332TIP3 H273060 9.433 3.067 11.632 -1.8815 1.0087 -0.7273 54333TIP3 OH273061 10.116 1.183 9.953 -0.1712 -0.5437 0.3571 54333TIP3 H173062 10.066 1.182 9.872 -0.2537 0.3846 0.3822 54333TIP3 H273063 10.144 1.093 9.965 -0.9361 -0.8710 -0.2161 54334TIP3 OH273064 6.367 6.768 12.387 0.6161 0.0328 0.3063 54334TIP3 H173065 6.439 6.823 12.418 1.6712 -0.9668 -0.3231 54334TIP3 H273066 6.308 6.830 12.343 1.4510 0.7628 0.1763 54335TIP3 OH273067 9.243 6.993 12.728 -0.1106 0.2646 -0.4022 54335TIP3 H173068 9.176 7.052 12.693 -0.8528 -0.4486 -0.2237 54335TIP3 H273069 9.310 7.051 12.764 0.1091 1.0146 -1.9364 54336TIP3 OH273070 4.883 6.247 11.239 -0.1310 1.0537 -0.0947 54336TIP3 H173071 4.938 6.301 11.182 -1.0618 1.2488 -0.8334 54336TIP3 H273072 4.912 6.158 11.224 -1.3905 0.9254 -2.0990 54337TIP3 OH273073 8.007 3.540 13.118 0.0539 0.1124 0.0452 54337TIP3 H173074 8.096 3.506 13.108 -0.0007 -0.4734 1.3756 54337TIP3 H273075 7.954 3.463 13.137 -0.5737 0.5896 0.2670 54338TIP3 OH273076 7.470 1.149 10.029 0.0143 -0.4710 -0.9678 54338TIP3 H173077 7.437 1.119 10.113 2.9070 -1.7846 -0.1593 54338TIP3 H273078 7.463 1.245 10.034 0.3732 -0.4952 0.9204 54339TIP3 OH273079 11.077 0.056 7.579 0.1835 0.0326 -0.1936 54339TIP3 H173080 11.167 0.072 7.606 -0.0101 0.2260 0.3505 54339TIP3 H273081 11.084 -0.010 7.509 0.8075 0.7119 -0.7856 54340TIP3 OH273082 10.484 6.509 8.422 0.4727 -0.1022 0.1054 54340TIP3 H173083 10.439 6.593 8.410 -2.1256 -1.2278 1.1827 54340TIP3 H273084 10.544 6.503 8.347 0.1484 2.3229 -0.4354 54341TIP3 OH273085 7.319 7.102 13.482 -0.0652 0.5415 -0.3733 54341TIP3 H173086 7.369 7.181 13.461 -0.2806 0.8119 0.1022 54341TIP3 H273087 7.236 7.113 13.436 0.2515 0.1649 -1.0379 54342TIP3 OH273088 9.714 6.269 10.965 -0.3912 0.0856 0.0448 54342TIP3 H173089 9.795 6.229 10.997 -0.2205 -0.5796 -1.1823 54342TIP3 H273090 9.739 6.318 10.887 -1.0286 0.5953 0.1483 54343TIP3 OH273091 9.525 8.052 15.078 -0.4359 0.0240 -0.4711 54343TIP3 H173092 9.576 7.971 15.084 -1.5240 -0.6144 0.7220 54343TIP3 H273093 9.551 8.103 15.155 0.0737 0.7290 -1.0934 54344TIP3 OH273094 0.749 4.333 13.126 -0.2126 0.0490 -0.0448 54344TIP3 H173095 0.832 4.380 13.127 -0.5976 0.7439 0.6978 54344TIP3 H273096 0.685 4.397 13.098 -0.6344 -0.2386 0.2517 54345TIP3 OH273097 4.479 3.523 10.584 -0.1593 -0.2322 0.0098 54345TIP3 H173098 4.563 3.546 10.625 -0.1923 0.1992 -0.1561 54345TIP3 H273099 4.488 3.431 10.560 -0.1038 -0.4649 0.8933 54346TIP3 OH273100 11.034 2.361 12.116 -0.2038 -0.5769 0.3744 54346TIP3 H173101 10.976 2.365 12.040 0.0860 -1.0635 0.1163 54346TIP3 H273102 10.975 2.353 12.191 -0.5562 1.4575 0.3696 54347TIP3 OH273103 7.141 3.482 14.187 -0.3680 0.0404 -0.4643 54347TIP3 H173104 7.234 3.460 14.182 -0.1900 0.0953 1.6264 54347TIP3 H273105 7.135 3.544 14.259 -1.8675 1.2050 -1.5247 54348TIP3 OH273106 9.021 2.489 8.479 0.0274 -0.2676 0.3137 54348TIP3 H173107 8.948 2.436 8.510 0.1990 -0.4101 0.4755 54348TIP3 H273108 9.075 2.503 8.557 0.8306 -1.2080 -0.0672 54349TIP3 OH273109 11.472 8.917 10.720 -0.3454 0.3151 0.4391 54349TIP3 H173110 11.511 8.983 10.778 -0.0888 0.1645 0.4415 54349TIP3 H273111 11.527 8.840 10.731 -0.7337 0.0516 0.5477 54350TIP3 OH273112 6.804 10.262 12.133 0.0384 0.0113 -0.1543 54350TIP3 H173113 6.787 10.350 12.167 -2.3687 -0.3501 -0.2904 54350TIP3 H273114 6.718 10.222 12.124 1.0371 -2.1732 -0.6736 54351TIP3 OH273115 11.413 2.837 14.357 0.0007 -0.1092 0.1702 54351TIP3 H173116 11.501 2.813 14.327 0.0846 -2.6027 2.0840 54351TIP3 H273117 11.355 2.805 14.288 0.5126 1.1725 -0.9075 54352TIP3 OH273118 6.783 6.277 8.857 0.1190 -0.5344 -0.3119 54352TIP3 H173119 6.837 6.328 8.917 1.1278 -0.2939 -1.3847 54352TIP3 H273120 6.841 6.255 8.785 -0.3755 -3.0057 -0.0254 54353TIP3 OH273121 9.487 6.056 8.369 0.4023 0.0523 0.0204 54353TIP3 H173122 9.526 6.136 8.403 1.6050 0.1411 -1.4485 54353TIP3 H273123 9.471 6.002 8.446 2.1013 0.6275 0.8267 54354TIP3 OH273124 4.504 5.601 13.582 -0.1189 0.4129 0.1366 54354TIP3 H173125 4.567 5.532 13.562 1.0873 0.7901 2.3208 54354TIP3 H273126 4.462 5.621 13.498 1.7325 -0.7640 -1.1345 54355TIP3 OH273127 7.400 0.098 9.489 0.1245 0.2150 0.1202 54355TIP3 H173128 7.485 0.104 9.532 0.4299 0.3445 -0.4940 54355TIP3 H273129 7.419 0.068 9.401 -0.7346 -2.9420 0.8731 54356TIP3 OH273130 3.149 6.937 12.068 0.1335 0.1787 -0.0535 54356TIP3 H173131 3.113 6.997 12.003 -1.4037 -0.7524 -0.1085 54356TIP3 H273132 3.097 6.954 12.147 2.5534 1.9434 1.3241 54357TIP3 OH273133 11.021 6.094 9.288 -0.5493 0.1159 -0.3355 54357TIP3 H173134 10.928 6.068 9.287 -0.5591 -0.0294 1.5517 54357TIP3 H273135 11.067 6.022 9.245 -1.3605 0.6133 -2.1756 54358TIP3 OH273136 7.871 2.116 13.658 0.1881 0.1106 -1.3646 54358TIP3 H173137 7.914 2.095 13.741 -4.2408 0.8084 1.4234 54358TIP3 H273138 7.848 2.031 13.620 1.7533 -0.1996 -1.6660 54359TIP3 OH273139 1.788 5.358 14.825 -0.3403 0.7181 0.7399 54359TIP3 H173140 1.808 5.265 14.824 -1.1539 0.5352 -0.3243 54359TIP3 H273141 1.794 5.384 14.917 0.3049 -0.2850 0.9903 54360TIP3 OH273142 6.243 4.783 8.461 -0.4893 0.0635 -0.2327 54360TIP3 H173143 6.326 4.739 8.440 -0.3291 0.8435 -1.2966 54360TIP3 H273144 6.218 4.828 8.380 -1.2323 0.9924 0.4885 54361TIP3 OH273145 7.055 10.134 12.565 -0.0237 0.4736 0.3693 54361TIP3 H173146 7.119 10.134 12.494 -0.1190 -1.1160 0.2579 54361TIP3 H273147 7.097 10.086 12.637 0.0890 2.0832 1.4385 54362TIP3 OH273148 8.174 11.295 11.718 -0.7997 -0.0236 -0.3325 54362TIP3 H173149 8.083 11.281 11.692 -1.0239 2.8420 -1.5476 54362TIP3 H273150 8.177 11.271 11.811 -2.6122 -0.7797 -0.4282 54363TIP3 OH273151 8.661 3.209 8.697 0.0685 0.7612 -0.1156 54363TIP3 H173152 8.753 3.180 8.697 0.2321 1.1917 -1.6250 54363TIP3 H273153 8.651 3.257 8.779 1.3549 1.1466 -0.1592 54364TIP3 OH273154 3.731 5.690 9.431 -0.3345 -0.4139 0.1335 54364TIP3 H173155 3.800 5.641 9.477 0.3010 -0.5387 -0.9216 54364TIP3 H273156 3.673 5.622 9.397 -0.7787 -0.3227 0.6966 54365TIP3 OH273157 0.978 7.196 9.940 -0.3147 -0.5172 -0.6293 54365TIP3 H173158 0.949 7.145 10.015 0.7669 1.1830 1.0300 54365TIP3 H273159 1.054 7.149 9.906 1.2385 0.3448 1.4438 54366TIP3 OH273160 9.707 2.663 15.348 0.3079 0.0667 -0.3381 54366TIP3 H173161 9.666 2.587 15.305 -2.0668 1.3551 -0.5214 54366TIP3 H273162 9.767 2.624 15.411 -2.5743 -2.1590 1.3382 54367TIP3 OH273163 2.359 1.236 14.488 -0.0420 -0.5052 -0.1335 54367TIP3 H173164 2.321 1.264 14.404 -1.5833 -0.4170 0.5558 54367TIP3 H273165 2.331 1.303 14.550 2.2702 0.1940 0.2445 54368TIP3 OH273166 10.867 3.454 11.971 -0.0247 0.4375 0.3405 54368TIP3 H173167 10.959 3.453 11.997 -0.2252 1.2302 1.1536 54368TIP3 H273168 10.853 3.542 11.937 -0.4904 0.3300 0.2505 54369TIP3 OH273169 4.320 6.669 14.649 0.7185 -0.3037 0.4598 54369TIP3 H173170 4.268 6.592 14.674 -0.3917 0.1091 -0.4909 54369TIP3 H273171 4.314 6.727 14.725 -2.2613 0.7586 -0.4305 54370TIP3 OH273172 1.775 3.712 10.270 -0.6812 -0.0891 0.3417 54370TIP3 H173173 1.825 3.737 10.348 -1.2270 -1.7356 1.2651 54370TIP3 H273174 1.835 3.727 10.197 0.5441 -0.3383 1.2654 54371TIP3 OH273175 10.756 8.895 12.331 -0.0957 -0.1709 0.2499 54371TIP3 H173176 10.772 8.808 12.366 3.1247 -0.5025 -1.6476 54371TIP3 H273177 10.688 8.882 12.264 0.6836 -1.3674 -0.3426 54372TIP3 OH273178 8.790 8.023 14.699 0.1831 -0.6662 0.0634 54372TIP3 H173179 8.717 7.995 14.754 0.0045 -2.5965 -1.0744 54372TIP3 H273180 8.836 8.089 14.751 -0.6560 -1.5700 2.0315 54373TIP3 OH273181 8.645 7.409 10.836 -0.1071 -0.4822 -0.6833 54373TIP3 H173182 8.680 7.479 10.891 2.1600 -0.3498 -2.1481 54373TIP3 H273183 8.553 7.431 10.823 -0.0604 0.8352 0.9167 54374TIP3 OH273184 10.167 3.873 12.546 -0.1956 0.6515 0.1958 54374TIP3 H173185 10.252 3.841 12.573 -0.7412 0.3390 1.6437 54374TIP3 H273186 10.183 3.917 12.462 1.5987 1.6537 0.9966 54375TIP3 OH273187 6.934 8.317 9.280 -0.2798 0.3090 0.5344 54375TIP3 H173188 7.004 8.375 9.312 -0.1007 0.1050 0.5174 54375TIP3 H273189 6.959 8.296 9.190 -0.6413 0.6601 0.3504 54376TIP3 OH273190 9.833 8.260 14.212 0.2819 0.1343 -0.0040 54376TIP3 H173191 9.772 8.187 14.225 1.1748 -0.9264 -1.4473 54376TIP3 H273192 9.776 8.337 14.204 -0.7116 -0.4636 0.9384 54377TIP3 OH273193 6.746 6.162 11.248 -0.6714 0.5637 -0.2022 54377TIP3 H173194 6.783 6.249 11.235 -0.6863 0.7478 0.9156 54377TIP3 H273195 6.733 6.128 11.159 1.4609 0.7876 -0.6730 54378TIP3 OH273196 1.647 4.611 9.428 0.2956 0.6507 0.0497 54378TIP3 H173197 1.719 4.657 9.472 -1.1661 0.9522 2.2827 54378TIP3 H273198 1.685 4.580 9.346 4.9509 -4.4212 3.4114 54379TIP3 OH273199 5.687 8.848 11.899 -0.1529 -0.3595 -0.1721 54379TIP3 H173200 5.754 8.846 11.967 -0.1374 -0.2385 -0.1835 54379TIP3 H273201 5.731 8.886 11.823 -0.4804 0.5798 0.0947 54380TIP3 OH273202 8.022 10.117 14.499 -0.0343 0.1437 0.2310 54380TIP3 H173203 8.014 10.128 14.594 0.9719 -0.3603 0.3835 54380TIP3 H273204 8.017 10.023 14.485 -2.4531 0.2996 -0.4650 54381TIP3 OH273205 7.450 8.671 11.917 -0.0416 -0.1969 0.7274 54381TIP3 H173206 7.480 8.709 12.000 -0.8702 1.4737 0.3129 54381TIP3 H273207 7.451 8.744 11.855 -1.3533 -0.9322 -0.2239 54382TIP3 OH273208 4.090 7.762 9.784 -0.5793 0.1021 -0.3323 54382TIP3 H173209 4.037 7.804 9.716 0.9037 -0.0793 -1.6656 54382TIP3 H273210 4.121 7.681 9.743 1.9753 0.9407 -0.2042 54383TIP3 OH273211 8.463 0.810 8.803 0.0333 -1.0529 -0.0725 54383TIP3 H173212 8.454 0.902 8.828 -0.7457 -0.6685 -1.6147 54383TIP3 H273213 8.448 0.762 8.884 -0.2140 0.1590 0.6333 54384TIP3 OH273214 0.223 6.845 11.250 0.1802 0.6537 0.8195 54384TIP3 H173215 0.235 6.932 11.288 0.3552 0.5926 0.9034 54384TIP3 H273216 0.191 6.862 11.162 -1.4334 0.7890 1.3874 54385TIP3 OH273217 9.648 9.043 12.663 -0.0755 -0.1919 0.2784 54385TIP3 H173218 9.615 8.953 12.664 0.4474 -0.4042 -0.4976 54385TIP3 H273219 9.724 9.041 12.721 1.5908 -0.9532 -1.7516 54386TIP3 OH273220 3.718 1.129 12.857 -0.2219 0.0504 0.1115 54386TIP3 H173221 3.810 1.137 12.879 -0.3688 1.2559 0.3180 54386TIP3 H273222 3.706 1.185 12.780 -1.0256 0.9168 0.8344 54387TIP3 OH273223 4.749 2.504 8.042 0.2925 0.2886 -0.2201 54387TIP3 H173224 4.803 2.444 8.094 0.9644 0.9683 -0.1126 54387TIP3 H273225 4.801 2.585 8.037 0.0291 0.4016 -1.5349 54388TIP3 OH273226 0.250 2.890 10.343 -0.7161 -0.3654 -0.0157 54388TIP3 H173227 0.156 2.883 10.323 -0.9604 0.6464 0.6587 54388TIP3 H273228 0.255 2.876 10.438 -0.5905 2.2925 0.4663 54389TIP3 OH273229 3.529 3.704 9.378 -0.3771 -0.1477 -0.8431 54389TIP3 H173230 3.477 3.713 9.458 -1.5217 0.4571 -1.6175 54389TIP3 H273231 3.571 3.790 9.367 1.5815 -0.9183 0.2755 54390TIP3 OH273232 7.155 6.299 8.522 -0.2805 0.1351 0.3399 54390TIP3 H173233 7.114 6.370 8.473 0.1062 -1.3793 -2.3877 54390TIP3 H273234 7.085 6.236 8.537 -0.1920 0.1772 0.9831 54391TIP3 OH273235 9.456 0.238 8.918 0.4714 -0.3707 -0.3179 54391TIP3 H173236 9.540 0.230 8.962 0.7434 2.1607 -0.2503 54391TIP3 H273237 9.465 0.184 8.839 0.6018 -3.4964 1.6502 54392TIP3 OH273238 6.909 0.705 7.347 0.2174 -0.0203 0.3191 54392TIP3 H173239 6.935 0.791 7.381 -2.3512 0.3428 1.6276 54392TIP3 H273240 6.840 0.724 7.284 -0.8333 -1.0881 1.0886 54393TIP3 OH273241 8.448 4.342 15.043 0.4697 -0.0343 0.1980 54393TIP3 H173242 8.505 4.337 14.967 1.1787 -1.1253 0.7816 54393TIP3 H273243 8.490 4.287 15.109 -1.2903 -0.9419 0.6225 54394TIP3 OH273244 0.283 1.227 12.162 -0.2650 0.5275 -0.0782 54394TIP3 H173245 0.274 1.307 12.111 -1.1752 0.9447 0.6985 54394TIP3 H273246 0.194 1.207 12.191 0.1359 -0.0231 0.8316 54395TIP3 OH273247 9.247 2.225 11.622 -0.4219 0.1603 0.5554 54395TIP3 H173248 9.155 2.252 11.624 -0.2004 1.4270 -1.8455 54395TIP3 H273249 9.287 2.271 11.695 -1.5137 0.3673 1.0475 54396TIP3 OH273250 0.570 3.144 11.206 -0.2728 0.2420 0.0449 54396TIP3 H173251 0.641 3.202 11.180 1.1491 -0.4956 1.9929 54396TIP3 H273252 0.509 3.146 11.133 0.3423 3.1295 -0.5048 54397TIP3 OH273253 0.761 1.906 14.648 -0.1974 0.2448 -0.0920 54397TIP3 H173254 0.725 1.820 14.628 1.2812 -0.7685 1.3474 54397TIP3 H273255 0.685 1.965 14.645 -1.1812 -1.0084 -1.4286 54398TIP3 OH273256 0.895 1.844 9.427 0.1310 -0.7079 0.1355 54398TIP3 H173257 0.860 1.903 9.360 1.1062 -0.0181 0.2114 54398TIP3 H273258 0.987 1.833 9.403 0.3953 -0.7729 1.1398 54399TIP3 OH273259 9.711 4.710 11.515 0.5359 0.5389 -0.3876 54399TIP3 H173260 9.633 4.655 11.512 -0.3021 1.6289 0.2373 54399TIP3 H273261 9.686 4.789 11.468 0.9033 1.3050 0.6487 54400TIP3 OH273262 6.142 3.012 13.026 0.2517 -0.0512 -0.2622 54400TIP3 H173263 6.157 2.922 12.998 0.8690 -0.0249 -0.0345 54400TIP3 H273264 6.209 3.063 12.980 -0.4403 0.3753 -0.8210 54401TIP3 OH273265 10.166 8.794 9.949 0.1594 -0.0651 -0.0984 54401TIP3 H173266 10.085 8.788 9.999 -0.6127 2.1565 -0.9624 54401TIP3 H273267 10.234 8.805 10.015 0.0209 -3.1203 0.7104 54402TIP3 OH273268 0.089 6.601 12.383 0.1541 0.0551 0.0045 54402TIP3 H173269 0.180 6.577 12.363 0.1703 -0.5815 0.7700 54402TIP3 H273270 0.096 6.679 12.438 0.3799 -1.1528 1.8055 54403TIP3 OH273271 9.747 2.843 10.917 0.0249 0.0108 0.5403 54403TIP3 H173272 9.672 2.786 10.900 0.2732 -0.2831 0.4039 54403TIP3 H273273 9.818 2.783 10.940 0.6293 0.1591 -0.8240 54404TIP3 OH273274 9.597 6.032 14.052 -0.3202 0.0278 0.6822 54404TIP3 H173275 9.680 6.000 14.086 -0.0679 -0.8079 -0.6218 54404TIP3 H273276 9.621 6.102 13.991 -0.4896 -0.6953 -0.2437 54405TIP3 OH273277 9.783 4.307 9.350 0.3032 -0.1743 -0.2280 54405TIP3 H173278 9.872 4.283 9.373 0.3406 0.9736 0.9578 54405TIP3 H273279 9.742 4.332 9.433 -1.7948 -2.6407 -0.3930 54406TIP3 OH273280 0.837 8.716 12.683 -0.0061 0.8303 0.5441 54406TIP3 H173281 0.874 8.741 12.768 -1.8008 0.5209 1.4691 54406TIP3 H273282 0.749 8.753 12.684 -0.8652 -1.0894 -0.2126 54407TIP3 OH273283 2.742 7.192 10.371 -0.3638 0.0939 0.3438 54407TIP3 H173284 2.652 7.160 10.360 -0.9691 1.1687 1.8020 54407TIP3 H273285 2.733 7.286 10.385 0.7334 -0.0847 2.8148 54408TIP3 OH273286 1.557 1.478 10.697 -0.8698 -0.1575 -0.2200 54408TIP3 H173287 1.514 1.548 10.649 -1.4709 -1.0011 -0.9519 54408TIP3 H273288 1.493 1.452 10.763 0.0933 1.2402 1.3245 54409TIP3 OH273289 6.558 11.046 11.733 -0.2888 -0.0870 -0.1324 54409TIP3 H173290 6.642 11.083 11.703 0.4377 -0.3564 1.4651 54409TIP3 H273291 6.523 11.003 11.655 0.3710 1.1991 -1.2114 54410TIP3 OH273292 6.247 10.534 11.904 0.0664 0.1099 0.0412 54410TIP3 H173293 6.304 10.552 11.829 0.3534 -0.9185 0.0044 54410TIP3 H273294 6.224 10.442 11.896 0.2460 -0.0694 1.3025 54411TIP3 OH273295 6.940 9.767 11.466 -0.0820 0.1187 0.2519 54411TIP3 H173296 6.895 9.750 11.549 -1.5312 0.3540 -0.4415 54411TIP3 H273297 6.981 9.684 11.443 -2.8548 -1.1528 -0.6089 54412TIP3 OH273298 0.218 5.307 13.097 -0.3239 0.0293 0.1447 54412TIP3 H173299 0.173 5.371 13.153 -0.9194 0.2337 -0.5483 54412TIP3 H273300 0.307 5.304 13.131 -1.2095 -1.6009 2.6065 54413TIP3 OH273301 8.235 5.311 13.126 0.2555 0.5164 0.1496 54413TIP3 H173302 8.150 5.331 13.163 -0.5027 0.1012 -1.2906 54413TIP3 H273303 8.262 5.230 13.170 0.6682 1.4936 1.7562 54414TIP3 OH273304 10.328 9.091 14.385 -0.3076 -0.1079 0.1050 54414TIP3 H173305 10.245 9.046 14.399 0.2095 -1.0206 0.3801 54414TIP3 H273306 10.390 9.044 14.441 0.7850 -0.6606 -1.5092 54415TIP3 OH273307 8.261 0.795 8.019 0.5131 0.3344 -0.4436 54415TIP3 H173308 8.310 0.851 7.959 -1.2314 0.2031 -2.0599 54415TIP3 H273309 8.271 0.707 7.984 0.4481 0.0850 0.1474 54416TIP3 OH273310 4.084 7.824 13.957 0.3787 0.0734 -0.2757 54416TIP3 H173311 4.009 7.775 13.990 0.5519 0.6971 1.0982 54416TIP3 H273312 4.156 7.760 13.956 0.6817 0.3011 1.8030 54417TIP3 OH273313 1.074 3.188 8.340 0.2396 -0.0674 -0.4437 54417TIP3 H173314 1.084 3.104 8.295 0.4124 0.1363 -0.7864 54417TIP3 H273315 1.069 3.165 8.433 -1.0072 -0.5677 -0.6115 54418TIP3 OH273316 7.267 10.783 11.285 -0.3800 0.1377 0.5577 54418TIP3 H173317 7.340 10.730 11.251 -1.0148 0.0145 -0.6744 54418TIP3 H273318 7.307 10.840 11.351 0.3928 -1.5985 1.6551 54419TIP3 OH273319 10.790 5.038 15.195 -0.7782 -0.5384 0.0565 54419TIP3 H173320 10.732 5.026 15.119 -3.2598 -0.2176 1.7788 54419TIP3 H273321 10.779 4.958 15.247 0.1224 -0.3375 0.5878 54420TIP3 OH273322 11.406 10.513 9.316 -0.2453 0.5533 0.3202 54420TIP3 H173323 11.339 10.501 9.249 -0.0363 0.0514 0.1946 54420TIP3 H273324 11.359 10.551 9.390 -0.2817 2.0829 -0.4592 54421TIP3 OH273325 10.508 10.309 14.257 0.1212 -0.2506 -0.0579 54421TIP3 H173326 10.419 10.315 14.224 0.3012 -0.5576 -0.6089 54421TIP3 H273327 10.562 10.350 14.189 0.3293 0.6731 0.6264 54422TIP3 OH273328 7.218 4.090 12.285 -0.6306 -0.0901 0.1044 54422TIP3 H173329 7.213 4.060 12.194 -0.8590 1.2291 -0.3334 54422TIP3 H273330 7.130 4.123 12.303 -0.2413 0.8137 0.3854 54423TIP3 OH273331 8.967 0.891 10.247 -0.8645 -0.5568 0.4746 54423TIP3 H173332 8.972 0.812 10.301 -0.1772 -0.6804 0.2363 54423TIP3 H273333 8.912 0.866 10.173 1.0012 -1.4961 -0.6888 54424TIP3 OH273334 4.761 0.738 11.563 0.1618 0.0786 -0.4284 54424TIP3 H173335 4.701 0.785 11.507 0.6123 0.0835 -0.9147 54424TIP3 H273336 4.803 0.674 11.506 -0.3942 -0.8794 0.2086 54425TIP3 OH273337 5.619 2.327 8.444 -0.3740 0.0109 0.0937 54425TIP3 H173338 5.541 2.382 8.432 -1.3367 -0.9142 1.7607 54425TIP3 H273339 5.603 2.281 8.526 0.4780 -2.6338 -1.1338 54426TIP3 OH273340 10.597 5.159 13.080 -0.1570 0.2378 1.0926 54426TIP3 H173341 10.628 5.105 13.007 0.2798 0.7670 0.8819 54426TIP3 H273342 10.537 5.102 13.128 -0.9985 0.1077 -0.0821 54427TIP3 OH273343 9.578 8.055 8.088 -0.0500 0.4959 -0.4590 54427TIP3 H173344 9.549 7.966 8.067 -0.8667 0.3761 0.9991 54427TIP3 H273345 9.538 8.110 8.020 -0.7045 -0.1060 -0.5757 54428TIP3 OH273346 9.783 5.120 10.388 -1.2048 0.2609 0.2491 54428TIP3 H173347 9.843 5.150 10.456 -0.1228 -0.5787 -0.2980 54428TIP3 H273348 9.806 5.172 10.311 -1.9934 0.7670 0.3482 54429TIP3 OH273349 0.626 1.699 14.889 0.1826 -0.8026 -0.1945 54429TIP3 H173350 0.555 1.673 14.948 -0.0800 -0.8728 -0.5350 54429TIP3 H273351 0.608 1.790 14.868 -0.0144 -0.9246 -0.5667 54430TIP3 OH273352 5.631 1.411 13.042 0.2174 -0.4975 -0.5933 54430TIP3 H173353 5.615 1.317 13.051 -1.0869 -0.4396 -1.8388 54430TIP3 H273354 5.684 1.434 13.117 -0.3330 -2.0349 0.3133 54431TIP3 OH273355 7.126 5.402 9.228 -0.1982 -0.1027 -0.2445 54431TIP3 H173356 7.072 5.384 9.150 0.7123 -2.8995 -0.3537 54431TIP3 H273357 7.073 5.371 9.301 0.1483 -0.2935 -0.0736 54432TIP3 OH273358 5.939 1.317 10.809 -0.7742 0.4427 0.3711 54432TIP3 H173359 5.863 1.258 10.812 -0.8596 0.5677 0.7411 54432TIP3 H273360 5.904 1.398 10.771 -1.0623 0.8363 1.4554 54433TIP3 OH273361 8.621 2.770 11.587 -0.1464 0.0125 -0.6354 54433TIP3 H173362 8.691 2.719 11.546 0.8850 1.9729 -1.4732 54433TIP3 H273363 8.637 2.761 11.681 1.4167 0.6015 -0.8106 54434TIP3 OH273364 11.051 6.031 8.426 -0.1807 -0.4432 -0.1616 54434TIP3 H173365 11.134 5.992 8.398 -0.4112 -0.5053 -0.7627 54434TIP3 H273366 11.027 5.981 8.505 0.7744 0.1347 0.5191 54435TIP3 OH273367 6.955 0.051 9.671 -0.3138 0.5151 0.2762 54435TIP3 H173368 6.886 0.005 9.719 -0.4907 2.2282 1.7862 54435TIP3 H273369 6.926 0.142 9.671 0.0378 0.6905 -2.5723 54436TIP3 OH273370 1.448 8.165 13.744 0.2653 -0.1331 -0.4450 54436TIP3 H173371 1.471 8.140 13.655 0.9655 -0.5055 -0.1695 54436TIP3 H273372 1.482 8.253 13.755 0.9349 -0.4045 -0.2802 54437TIP3 OH273373 11.105 7.816 7.514 -0.0997 -0.1961 0.3602 54437TIP3 H173374 11.029 7.875 7.516 1.2864 1.7385 -0.3695 54437TIP3 H273375 11.140 7.820 7.603 1.0145 1.6340 -0.0875 54438TIP3 OH273376 4.991 4.160 15.574 -0.0833 0.1832 -0.3763 54438TIP3 H173377 4.944 4.243 15.561 0.2933 0.4868 0.1549 54438TIP3 H273378 5.084 4.183 15.564 0.0799 0.0096 0.6936 54439TIP3 OH273379 10.896 0.456 11.760 -0.4946 0.0257 0.4985 54439TIP3 H173380 10.855 0.377 11.794 0.2172 -0.1657 0.9234 54439TIP3 H273381 10.923 0.505 11.838 -1.4142 0.9535 0.2554 54440TIP3 OH273382 0.665 3.139 10.684 0.0018 0.6381 -0.2097 54440TIP3 H173383 0.612 3.083 10.739 0.4667 0.7289 0.3353 54440TIP3 H273384 0.751 3.096 10.680 0.2065 1.0408 -0.2100 54441TIP3 OH273385 8.265 4.474 8.516 -0.2846 0.1156 -0.1515 54441TIP3 H173386 8.338 4.441 8.465 0.3158 2.9219 -1.2898 54441TIP3 H273387 8.191 4.419 8.491 1.3489 -3.0598 1.3143 54442TIP3 OH273388 2.747 0.193 10.948 -0.3162 -0.0858 -0.3171 54442TIP3 H173389 2.766 0.116 10.895 0.9005 -0.1582 0.1752 54442TIP3 H273390 2.778 0.266 10.895 -1.3379 0.0640 -0.7229 54443TIP3 OH273391 10.045 9.842 8.919 -0.0089 0.4379 0.0667 54443TIP3 H173392 10.063 9.936 8.910 -0.5417 0.5148 -0.2615 54443TIP3 H273393 10.079 9.819 9.005 0.1426 0.9340 0.1426 54444TIP3 OH273394 7.250 10.672 13.163 0.3754 -0.4156 -0.2294 54444TIP3 H173395 7.212 10.690 13.077 2.0129 -0.6221 -1.0521 54444TIP3 H273396 7.309 10.745 13.179 0.9521 -0.9570 0.1681 54445TIP3 OH273397 10.123 5.086 7.524 0.1562 0.5378 -0.2822 54445TIP3 H173398 10.031 5.080 7.550 0.5543 2.8907 2.3106 54445TIP3 H273399 10.125 5.158 7.461 0.2757 1.0473 0.2899 54446TIP3 OH273400 10.707 1.106 12.832 0.2212 0.2185 0.0670 54446TIP3 H173401 10.674 1.181 12.782 -0.8299 -0.5691 -0.4617 54446TIP3 H273402 10.635 1.083 12.891 1.3390 0.9511 1.7985 54447TIP3 OH273403 6.061 3.982 7.132 -0.2385 0.0136 0.6176 54447TIP3 H173404 6.029 4.061 7.176 -0.2823 0.5224 -0.3176 54447TIP3 H273405 6.008 3.911 7.169 0.0873 0.3462 1.7727 54448TIP3 OH273406 11.554 0.636 13.213 -0.1833 0.4176 0.1393 54448TIP3 H173407 11.578 0.564 13.155 -0.8346 -0.4087 0.8828 54448TIP3 H273408 11.523 0.705 13.154 0.4644 0.1130 -0.5747 54449TIP3 OH273409 11.194 2.993 8.067 0.0078 0.6061 -0.2683 54449TIP3 H173410 11.245 3.070 8.091 0.4469 0.1561 0.2918 54449TIP3 H273411 11.140 3.021 7.994 -1.5579 2.1384 1.3682 54450TIP3 OH273412 8.547 2.579 9.442 -0.1638 -0.4746 0.5298 54450TIP3 H173413 8.539 2.581 9.537 0.7747 1.4510 0.6204 54450TIP3 H273414 8.634 2.616 9.425 -1.6084 2.4814 -1.1659 54451TIP3 OH273415 7.600 9.296 12.578 0.5630 -0.1534 0.7603 54451TIP3 H173416 7.507 9.320 12.576 0.5088 -0.2407 1.6174 54451TIP3 H273417 7.611 9.236 12.504 0.5426 1.8711 -0.9795 54452TIP3 OH273418 3.935 2.693 9.582 0.7085 -0.0101 0.5926 54452TIP3 H173419 3.948 2.739 9.665 1.1139 -0.7534 0.9580 54452TIP3 H273420 3.958 2.602 9.602 -0.0912 -0.3743 -0.1022 54453TIP3 OH273421 6.185 8.023 12.705 0.7386 0.1115 0.3169 54453TIP3 H173422 6.229 7.939 12.690 0.1189 -0.7503 2.7756 54453TIP3 H273423 6.256 8.085 12.721 1.2572 -1.0458 3.2137 54454TIP3 OH273424 9.000 7.420 12.122 -0.3415 -0.1996 0.5501 54454TIP3 H173425 8.930 7.361 12.093 -2.0819 1.1522 1.8200 54454TIP3 H273426 9.045 7.372 12.192 -0.1072 -0.9922 -0.1309 54455TIP3 OH273427 7.410 3.982 10.892 0.1034 0.4746 0.3851 54455TIP3 H173428 7.365 4.057 10.853 -1.3531 -1.2223 -1.4823 54455TIP3 H273429 7.489 3.972 10.839 -0.7752 -0.5080 -0.8180 54456TIP3 OH273430 4.868 3.395 15.337 0.3817 0.6700 -0.9143 54456TIP3 H173431 4.949 3.365 15.294 0.6177 -1.2068 0.6499 54456TIP3 H273432 4.892 3.402 15.430 -2.0029 -3.6776 0.3244 54457TIP3 OH273433 9.590 8.179 8.923 -0.1778 -0.0795 0.5833 54457TIP3 H173434 9.601 8.267 8.961 1.8065 -0.3162 0.6892 54457TIP3 H273435 9.506 8.183 8.877 0.2095 2.1413 -0.0789 54458TIP3 OH273436 5.132 0.174 8.428 0.2654 -0.2636 0.1251 54458TIP3 H173437 5.050 0.127 8.411 -1.8529 3.0188 0.2704 54458TIP3 H273438 5.135 0.183 8.523 0.7868 -0.3358 0.1175 54459TIP3 OH273439 11.444 5.660 10.592 -0.2379 -0.3750 0.7985 54459TIP3 H173440 11.409 5.726 10.532 -1.2659 -0.9743 0.7041 54459TIP3 H273441 11.367 5.629 10.641 -0.1517 -2.7176 -0.3777 54460TIP3 OH273442 0.357 5.030 13.022 0.2054 0.2274 -0.1794 54460TIP3 H173443 0.332 5.123 13.019 0.2585 0.3667 2.1016 54460TIP3 H273444 0.450 5.031 13.046 -0.4480 -0.3482 2.8172 54461TIP3 OH273445 5.607 1.246 15.101 -0.1671 0.0353 0.0734 54461TIP3 H173446 5.585 1.331 15.139 -1.5603 -0.8626 1.4311 54461TIP3 H273447 5.664 1.205 15.166 -0.2097 -0.3894 -0.1557 54462TIP3 OH273448 8.102 1.401 13.388 0.2118 0.0271 0.1182 54462TIP3 H173449 8.109 1.360 13.301 0.7696 0.7504 -0.1834 54462TIP3 H273450 8.190 1.432 13.407 0.0213 0.1509 0.8130 54463TIP3 OH273451 4.941 6.072 9.594 0.2082 -0.0792 -0.8304 54463TIP3 H173452 4.847 6.080 9.609 0.1426 -0.3919 -1.0572 54463TIP3 H273453 4.955 6.110 9.507 0.3347 0.2225 -0.6803 54464TIP3 OH273454 7.992 10.892 14.400 0.2182 -0.7754 0.1193 54464TIP3 H173455 7.966 10.835 14.328 0.9847 -2.6737 1.2667 54464TIP3 H273456 7.929 10.873 14.470 -0.9143 1.5094 -0.1944 54465TIP3 OH273457 7.382 6.565 14.436 -0.0937 0.0097 -0.1940 54465TIP3 H173458 7.475 6.575 14.456 -0.4485 -0.7912 2.2082 54465TIP3 H273459 7.379 6.562 14.340 2.2357 0.8670 -0.3799 54466TIP3 OH273460 5.136 11.552 10.122 0.4319 0.6744 -1.0684 54466TIP3 H173461 5.212 11.600 10.154 0.8189 1.0134 -2.4245 54466TIP3 H273462 5.130 11.576 10.029 -0.2264 -0.7945 -1.4315 54467TIP3 OH273463 3.455 9.025 8.104 -0.6878 -0.0567 0.3493 54467TIP3 H173464 3.522 8.977 8.151 0.3654 -0.7251 -1.7037 54467TIP3 H273465 3.429 9.095 8.163 0.3812 -0.9710 1.9651 54468TIP3 OH273466 7.342 2.220 8.034 0.0677 -0.6678 -0.3157 54468TIP3 H173467 7.401 2.174 8.093 -0.4455 0.1930 0.9152 54468TIP3 H273468 7.267 2.162 8.024 1.0364 -1.7342 -1.8276 54469TIP3 OH273469 7.615 0.006 12.201 0.2524 0.4255 0.1699 54469TIP3 H173470 7.650 0.092 12.222 0.9441 0.4124 -0.8706 54469TIP3 H273471 7.660 -0.053 12.261 -0.1706 0.7625 0.8354 54470TIP3 OH273472 1.544 4.263 7.251 -0.1163 -0.3833 -0.2381 54470TIP3 H173473 1.636 4.248 7.274 0.0916 0.1875 -0.6825 54470TIP3 H273474 1.513 4.178 7.218 0.2292 -0.5950 -0.0281 54471TIP3 OH273475 2.735 9.307 12.451 0.9060 -0.4396 0.0421 54471TIP3 H173476 2.715 9.246 12.380 0.3524 0.7854 -0.8884 54471TIP3 H273477 2.729 9.254 12.530 -0.2074 -1.4490 -0.6827 54472TIP3 OH273478 3.938 2.656 9.287 -0.2174 0.1645 0.9499 54472TIP3 H173479 4.000 2.585 9.301 -0.7684 -0.5815 -0.1648 54472TIP3 H273480 3.926 2.696 9.373 0.6434 -0.6462 1.4598 54473TIP3 OH273481 3.328 0.315 10.810 0.0567 -0.2840 -0.2891 54473TIP3 H173482 3.255 0.318 10.748 -0.1003 -1.1432 -0.1651 54473TIP3 H273483 3.311 0.236 10.863 -0.5350 1.1129 1.7284 54474TIP3 OH273484 8.152 10.788 11.814 0.4905 0.1681 -0.3656 54474TIP3 H173485 8.163 10.875 11.776 1.8816 1.2650 2.3112 54474TIP3 H273486 8.233 10.773 11.863 -0.3639 -1.9889 0.5054 54475TIP3 OH273487 11.144 8.617 10.565 -0.4136 -0.2799 -0.1103 54475TIP3 H173488 11.149 8.543 10.626 0.5925 0.0864 0.2653 54475TIP3 H273489 11.050 8.634 10.555 -0.6248 1.1132 3.1306 54476TIP3 OH273490 9.702 4.778 12.672 0.2782 0.3775 -0.3261 54476TIP3 H173491 9.630 4.763 12.734 -0.3610 0.1082 -1.1096 54476TIP3 H273492 9.778 4.795 12.727 0.0710 -1.3695 0.5784 54477TIP3 OH273493 7.546 5.949 13.164 -0.3891 0.9731 0.4050 54477TIP3 H173494 7.496 6.027 13.189 -0.6049 1.3132 -1.0110 54477TIP3 H273495 7.485 5.876 13.174 -0.4026 1.0654 1.0471 54478TIP3 OH273496 3.750 2.019 14.136 0.3932 -0.3084 0.3649 54478TIP3 H173497 3.759 1.946 14.197 -0.5903 -0.5636 0.2236 54478TIP3 H273498 3.698 1.983 14.064 -0.1833 0.5488 0.3402 54479TIP3 OH273499 5.960 10.996 11.910 0.6516 -0.1105 -0.5177 54479TIP3 H173500 5.972 10.956 11.824 0.4202 1.3246 -1.2484 54479TIP3 H273501 5.954 11.089 11.892 -1.2527 0.0872 0.8506 54480TIP3 OH273502 9.688 0.633 13.682 -0.0632 0.4538 -0.1303 54480TIP3 H173503 9.747 0.559 13.698 -1.1975 0.0779 2.9281 54480TIP3 H273504 9.676 0.674 13.768 -2.5750 1.7681 -0.9921 54481TIP3 OH273505 9.753 10.203 7.744 -0.1520 -0.5039 0.2379 54481TIP3 H173506 9.665 10.231 7.719 -0.6928 -1.3148 1.2015 54481TIP3 H273507 9.809 10.276 7.718 -1.2139 0.3927 0.4015 54482TIP3 OH273508 4.077 2.475 14.331 0.5042 0.1789 -0.3843 54482TIP3 H173509 4.059 2.564 14.301 -0.9213 -0.4673 -1.5956 54482TIP3 H273510 4.169 2.461 14.311 1.1622 1.8428 1.1644 54483TIP3 OH273511 9.188 8.062 7.806 0.6530 -0.0712 0.2932 54483TIP3 H173512 9.127 8.133 7.826 0.2532 -0.6663 1.2372 54483TIP3 H273513 9.161 8.030 7.721 -0.9050 -0.8834 1.0645 54484TIP3 OH273514 6.271 7.940 12.362 -0.0054 0.0833 -0.2903 54484TIP3 H173515 6.330 7.901 12.297 0.7513 0.7947 -0.0546 54484TIP3 H273516 6.328 7.998 12.413 -0.5489 -0.5632 1.1057 54485TIP3 OH273517 4.024 10.500 13.874 0.3403 0.0845 0.1633 54485TIP3 H173518 3.935 10.467 13.858 0.4734 0.2972 -1.1864 54485TIP3 H273519 4.017 10.554 13.953 -0.8644 0.5661 -0.2542 54486TIP3 OH273520 6.398 8.262 11.402 0.2381 -0.0850 -0.0046 54486TIP3 H173521 6.359 8.250 11.488 -0.3596 0.5987 -0.1761 54486TIP3 H273522 6.492 8.252 11.417 0.2217 0.9779 0.8961 54487TIP3 OH273523 7.682 9.838 7.588 0.0576 -0.1211 -0.6955 54487TIP3 H173524 7.649 9.807 7.673 2.5043 1.7289 1.0577 54487TIP3 H273525 7.742 9.769 7.560 0.7953 0.1786 0.1182 54488TIP3 OH273526 9.561 6.254 8.535 -0.8128 0.4725 -0.2854 54488TIP3 H173527 9.602 6.323 8.484 0.6987 -1.5681 -2.0096 54488TIP3 H273528 9.611 6.250 8.616 -2.2091 2.6524 0.7918 54489TIP3 OH273529 2.298 9.637 8.423 0.4888 -0.6898 -0.3702 54489TIP3 H173530 2.238 9.693 8.472 1.7246 -0.1734 0.6198 54489TIP3 H273531 2.284 9.549 8.459 -0.7904 -0.8808 -1.2769 54490TIP3 OH273532 7.462 7.386 15.006 -0.3489 0.0256 -0.0305 54490TIP3 H173533 7.483 7.448 14.937 -2.6187 1.7072 0.6414 54490TIP3 H273534 7.429 7.309 14.960 2.3123 -0.7147 -0.8689 54491TIP3 OH273535 9.312 6.550 13.842 0.0980 -0.3334 0.0194 54491TIP3 H173536 9.388 6.607 13.827 0.5244 -0.5327 1.2988 54491TIP3 H273537 9.280 6.530 13.754 0.8257 0.6850 -0.5081 54492TIP3 OH273538 10.651 11.305 7.994 0.0332 0.2918 0.3961 54492TIP3 H173539 10.695 11.384 7.963 -0.3150 -0.0457 -1.0576 54492TIP3 H273540 10.711 11.234 7.973 -1.3889 -0.2542 -2.2761 54493TIP3 OH273541 4.556 3.974 13.532 -0.2756 0.1325 1.0986 54493TIP3 H173542 4.603 3.958 13.613 -0.4652 0.5143 1.2851 54493TIP3 H273543 4.586 4.059 13.502 -1.0628 0.5226 1.3807 54494TIP3 OH273544 3.914 7.613 10.440 -0.2750 -0.5569 -0.3150 54494TIP3 H173545 3.892 7.598 10.532 -1.2278 -0.0850 -0.4564 54494TIP3 H273546 4.002 7.651 10.443 -0.5329 0.0150 0.4452 54495TIP3 OH273547 0.496 10.904 8.624 0.1950 -0.3282 0.3739 54495TIP3 H173548 0.430 10.963 8.660 0.1227 -0.7980 1.0379 54495TIP3 H273549 0.448 10.823 8.607 0.4192 -0.3896 0.0341 54496TIP3 OH273550 4.588 7.383 9.597 -0.7006 0.2525 -0.6403 54496TIP3 H173551 4.629 7.412 9.516 -0.3217 -0.0100 -0.5444 54496TIP3 H273552 4.536 7.458 9.626 -1.7857 -0.0499 -1.7382 54497TIP3 OH273553 2.432 8.511 9.192 0.0254 0.4817 -0.0367 54497TIP3 H173554 2.465 8.502 9.103 -1.8359 1.5112 -0.8867 54497TIP3 H273555 2.505 8.548 9.241 0.5341 1.5959 -1.5581 54498TIP3 OH273556 9.696 4.544 12.892 -0.1809 -0.2465 -0.6332 54498TIP3 H173557 9.656 4.459 12.874 -0.3667 -0.3343 0.1598 54498TIP3 H273558 9.628 4.608 12.871 -0.1928 -0.3216 -0.8150 54499TIP3 OH273559 8.105 11.248 13.096 0.0896 -0.2655 0.7693 54499TIP3 H173560 8.115 11.210 13.183 -0.3638 -3.8214 -0.5662 54499TIP3 H273561 8.011 11.263 13.087 0.3479 2.2654 1.6141 54500TIP3 OH273562 4.312 2.065 14.161 -0.1393 0.4155 0.4558 54500TIP3 H173563 4.256 2.013 14.219 -2.7310 1.5355 -0.8639 54500TIP3 H273564 4.319 2.150 14.205 -1.5950 1.0663 -0.5013 54501TIP3 OH273565 8.480 7.592 12.474 -0.5957 0.4247 -0.0335 54501TIP3 H173566 8.494 7.582 12.379 -0.1891 0.7946 -0.0156 54501TIP3 H273567 8.565 7.619 12.508 -0.5761 -0.3197 0.5385 54502TIP3 OH273568 6.310 9.056 14.734 -0.5968 -0.5863 0.3354 54502TIP3 H173569 6.283 9.047 14.643 1.1793 -0.3972 -0.2499 54502TIP3 H273570 6.300 8.968 14.771 1.5409 -1.4462 -0.9319 54503TIP3 OH273571 9.511 7.943 12.465 -0.1881 -0.4737 0.1863 54503TIP3 H173572 9.465 7.910 12.388 1.9431 -2.0939 -0.5167 54503TIP3 H273573 9.590 7.984 12.430 0.2590 -0.2041 1.4498 54504TIP3 OH273574 11.512 0.721 9.181 0.6895 -0.1833 -0.2075 54504TIP3 H173575 11.510 0.696 9.089 0.1401 0.4694 -0.3778 54504TIP3 H273576 11.605 0.719 9.204 0.7821 -0.9055 -0.6131 54505TIP3 OH273577 1.656 4.373 14.145 0.3559 0.3110 0.3757 54505TIP3 H173578 1.618 4.321 14.216 -0.7512 0.6532 0.0499 54505TIP3 H273579 1.724 4.317 14.108 -0.7620 -0.8960 0.0866 54506TIP3 OH273580 1.651 8.074 10.942 -0.6716 -0.3260 0.1745 54506TIP3 H173581 1.741 8.099 10.921 -0.1978 -2.2151 -0.2592 54506TIP3 H273582 1.654 8.053 11.036 -0.3547 -1.4652 -0.0721 54507TIP3 OH273583 6.278 7.933 15.203 0.2569 0.1310 -0.1730 54507TIP3 H173584 6.206 7.971 15.254 0.0754 -0.1394 -0.2254 54507TIP3 H273585 6.237 7.861 15.154 0.4049 0.4762 -0.8103 54508TIP3 OH273586 10.901 3.279 10.789 0.0853 -0.0616 -0.1174 54508TIP3 H173587 10.822 3.330 10.770 0.1525 -0.0337 -0.3253 54508TIP3 H273588 10.882 3.192 10.755 0.2543 0.0224 -0.4322 54509TIP3 OH273589 6.917 4.751 11.403 0.0372 0.1166 0.4689 54509TIP3 H173590 6.892 4.659 11.397 -1.6262 0.5384 0.6333 54509TIP3 H273591 6.974 4.766 11.328 1.4111 -1.3483 1.1521 54510TIP3 OH273592 0.980 3.817 12.788 0.1094 0.0437 -0.1568 54510TIP3 H173593 0.965 3.781 12.700 -0.1380 0.7252 -0.3954 54510TIP3 H273594 1.029 3.748 12.833 -0.1839 -0.5151 -0.6719 54511TIP3 OH273595 8.686 0.784 9.001 0.2903 0.4240 0.2117 54511TIP3 H173596 8.703 0.690 8.989 3.2318 0.9186 -0.3755 54511TIP3 H273597 8.665 0.793 9.094 -0.5607 -0.8460 0.1749 54512TIP3 OH273598 6.969 4.515 8.813 -0.1269 0.2903 0.7123 54512TIP3 H173599 7.040 4.474 8.764 0.2540 1.1592 0.5104 54512TIP3 H273600 6.893 4.460 8.796 0.0874 0.3671 -0.5584 54513TIP3 OH273601 0.893 0.756 9.328 0.1077 0.2685 -0.0724 54513TIP3 H173602 0.855 0.776 9.243 -0.6525 0.0863 0.2231 54513TIP3 H273603 0.891 0.839 9.376 -0.1833 0.1918 0.0468 54514TIP3 OH273604 6.326 2.886 13.587 0.1853 0.1944 0.5441 54514TIP3 H173605 6.278 2.842 13.657 0.4698 2.4183 2.2331 54514TIP3 H273606 6.264 2.891 13.515 -0.4291 -1.3395 0.9285 54515TIP3 OH273607 1.748 9.827 10.108 -0.2248 -0.1448 0.2018 54515TIP3 H173608 1.759 9.818 10.013 0.4874 1.7449 0.0578 54515TIP3 H273609 1.821 9.778 10.145 -0.5556 -0.9698 -0.2183 54516TIP3 OH273610 9.196 3.117 9.185 0.4068 -0.2495 0.2870 54516TIP3 H173611 9.131 3.166 9.236 0.6417 -0.9494 1.2970 54516TIP3 H273612 9.228 3.179 9.120 -0.2473 0.5351 0.7024 54517TIP3 OH273613 10.321 8.565 11.419 -0.5394 -0.9548 -0.3259 54517TIP3 H173614 10.227 8.550 11.425 -0.5897 -0.7011 -0.4534 54517TIP3 H273615 10.339 8.568 11.325 -0.2719 -1.7985 -0.3116 54518TIP3 OH273616 0.397 7.469 10.760 -0.1274 -0.4352 0.1139 54518TIP3 H173617 0.438 7.388 10.731 0.9995 0.1249 0.0674 54518TIP3 H273618 0.304 7.448 10.769 -0.1083 -1.3003 -1.4480 54519TIP3 OH273619 8.324 9.010 11.580 0.3478 -0.1953 0.4620 54519TIP3 H173620 8.376 9.067 11.523 0.4864 0.6714 1.4157 54519TIP3 H273621 8.235 9.046 11.575 0.6261 0.7838 1.8443 54520TIP3 OH273622 1.727 4.108 12.703 0.3102 0.5278 -0.7185 54520TIP3 H173623 1.750 4.131 12.793 3.5766 0.0668 -1.2972 54520TIP3 H273624 1.669 4.177 12.675 -0.4755 0.9044 1.5959 54521TIP3 OH273625 2.326 1.436 9.606 -0.1238 0.2688 -0.5083 54521TIP3 H173626 2.413 1.441 9.565 0.0814 1.8802 0.0692 54521TIP3 H273627 2.334 1.491 9.684 -0.8951 -1.6608 1.0030 54522TIP3 OH273628 6.788 7.978 9.076 -0.2361 0.3266 -0.5537 54522TIP3 H173629 6.878 8.009 9.069 0.4901 -1.0118 1.8383 54522TIP3 H273630 6.783 7.905 9.014 0.3251 0.3701 -0.6600 54523TIP3 OH273631 10.870 9.322 9.958 0.5089 0.4406 -0.6002 54523TIP3 H173632 10.831 9.237 9.978 0.8078 0.4553 0.0854 54523TIP3 H273633 10.964 9.309 9.967 0.5360 0.9520 0.0187 54524TIP3 OH273634 9.538 9.588 10.253 -0.2247 0.1048 -0.1265 54524TIP3 H173635 9.499 9.640 10.183 1.7206 -0.3345 -1.6324 54524TIP3 H273636 9.572 9.510 10.209 2.6630 0.6444 0.8916 54525TIP3 OH273637 2.281 3.099 8.726 0.4089 0.7963 -0.2366 54525TIP3 H173638 2.216 3.058 8.783 0.5441 1.2880 0.2815 54525TIP3 H273639 2.365 3.067 8.758 0.4953 1.2124 -0.0480 54526TIP3 OH273640 4.510 8.612 11.758 0.3596 0.4649 -0.2018 54526TIP3 H173641 4.503 8.593 11.851 -0.3709 0.5577 -0.2288 54526TIP3 H273642 4.453 8.547 11.716 0.0300 0.9492 -0.5117 54527TIP3 OH273643 8.280 7.201 9.551 -0.1336 -0.8419 0.2008 54527TIP3 H173644 8.242 7.217 9.465 2.7120 -0.9619 -1.1756 54527TIP3 H273645 8.267 7.108 9.566 -0.7273 -0.8045 -0.0420 54528TIP3 OH273646 6.414 9.232 13.609 0.4046 -0.0566 -0.8975 54528TIP3 H173647 6.459 9.247 13.525 0.7697 0.9985 -0.5365 54528TIP3 H273648 6.476 9.182 13.661 1.0611 1.1135 -0.5168 54529TIP3 OH273649 0.609 7.822 8.032 0.2166 0.2580 -0.6734 54529TIP3 H173650 0.690 7.771 8.030 -0.5205 -0.9835 -0.1748 54529TIP3 H273651 0.574 7.808 8.120 -0.4895 0.8702 -0.8469 54530TIP3 OH273652 3.225 0.301 8.920 -0.2567 -0.2908 0.0846 54530TIP3 H173653 3.191 0.212 8.928 -1.2677 0.1294 0.7107 54530TIP3 H273654 3.189 0.333 8.837 0.1203 -0.4628 -0.1487 54531TIP3 OH273655 6.962 6.928 13.758 0.4354 -0.5237 -0.3877 54531TIP3 H173656 7.018 6.952 13.831 1.4343 1.1417 -1.6484 54531TIP3 H273657 6.873 6.933 13.793 0.7752 1.9835 0.3118 54532TIP3 OH273658 3.546 10.976 11.029 0.0035 0.3236 -0.0364 54532TIP3 H173659 3.603 11.027 10.971 -0.0245 0.6989 0.2565 54532TIP3 H273660 3.604 10.909 11.066 0.0698 0.2173 -0.3317 54533TIP3 OH273661 11.518 0.749 8.603 0.5359 0.7300 0.1552 54533TIP3 H173662 11.567 0.811 8.657 -0.6750 0.6855 1.3580 54533TIP3 H273663 11.575 0.671 8.600 1.0635 1.0934 0.5247 54534TIP3 OH273664 2.181 5.056 11.168 -0.3518 -0.0793 0.1773 54534TIP3 H173665 2.219 5.011 11.092 -1.7321 -0.4024 -0.3579 54534TIP3 H273666 2.087 5.041 11.159 -0.7405 1.8155 0.7048 54535TIP3 OH273667 10.422 0.799 13.935 0.1909 0.3034 0.0907 54535TIP3 H173668 10.385 0.741 13.867 2.2527 0.0635 -0.8885 54535TIP3 H273669 10.386 0.885 13.914 0.3466 0.1285 -0.9735 54536TIP3 OH273670 -0.008 4.154 11.189 0.2388 -0.3601 -0.0362 54536TIP3 H173671 0.080 4.146 11.227 0.8668 -3.3421 -1.7766 54536TIP3 H273672 -0.066 4.112 11.253 0.5530 -1.0225 -0.1771 54537TIP3 OH273673 11.560 6.046 13.199 0.0172 0.6829 -0.0374 54537TIP3 H173674 11.560 5.960 13.157 3.9568 0.4542 -0.0148 54537TIP3 H273675 11.533 6.028 13.289 1.7020 -0.8061 0.2357 54538TIP3 OH273676 0.573 6.747 8.459 0.3911 -0.8039 -0.6075 54538TIP3 H173677 0.547 6.797 8.382 -1.3090 -0.4554 0.1579 54538TIP3 H273678 0.491 6.716 8.496 0.9554 0.9069 2.3254 54539TIP3 OH273679 3.591 7.149 14.633 -0.2213 -0.5333 -0.2931 54539TIP3 H173680 3.635 7.132 14.550 0.7670 0.4212 0.0127 54539TIP3 H273681 3.618 7.076 14.689 0.1150 -0.5264 -0.4420 54540TIP3 OH273682 5.615 2.989 14.292 0.1218 0.3829 0.5361 54540TIP3 H173683 5.678 3.041 14.242 0.7537 0.8438 1.7771 54540TIP3 H273684 5.542 3.048 14.309 -1.1985 -0.4564 -1.8181 54541TIP3 OH273685 2.561 10.313 10.413 -0.3851 -0.1373 0.2707 54541TIP3 H173686 2.544 10.248 10.481 -0.8937 -0.4829 -0.1725 54541TIP3 H273687 2.641 10.356 10.440 -0.0326 -0.9610 0.5796 54542TIP3 OH273688 4.131 0.985 9.997 0.3695 -0.1865 -0.3024 54542TIP3 H173689 4.167 0.918 9.939 0.2416 0.6421 -1.3741 54542TIP3 H273690 4.038 0.990 9.972 0.1092 -0.4411 0.5954 54543TIP3 OH273691 7.716 5.052 8.426 -0.0785 -0.1803 -0.4882 54543TIP3 H173692 7.695 5.024 8.515 -0.2682 0.3215 -0.3715 54543TIP3 H273693 7.755 5.138 8.437 -1.0615 0.3455 -0.9633 54544TIP3 OH273694 6.115 3.545 10.636 -0.7911 -0.0409 0.1736 54544TIP3 H173695 6.161 3.609 10.581 -2.2920 0.2547 -0.7658 54544TIP3 H273696 6.099 3.470 10.579 -2.2782 0.2299 0.1961 54545TIP3 OH273697 6.602 0.973 8.429 -0.5932 -0.0887 0.3370 54545TIP3 H173698 6.688 0.969 8.471 0.1888 0.2960 -1.1408 54545TIP3 H273699 6.606 0.905 8.362 -0.7159 1.1821 -0.9967 54546TIP3 OH273700 1.152 7.786 10.230 0.0538 -0.4722 -0.1039 54546TIP3 H173701 1.074 7.731 10.228 0.3017 -0.8221 -0.1921 54546TIP3 H273702 1.196 7.771 10.146 -0.0050 0.0493 -0.2341 54547TIP3 OH273703 8.721 2.766 11.895 0.4249 0.5919 -0.3871 54547TIP3 H173704 8.713 2.739 11.986 0.9069 -1.5041 -0.9199 54547TIP3 H273705 8.717 2.862 11.898 -1.3481 0.5087 1.6187 54548TIP3 OH273706 9.349 5.593 12.216 0.3538 -0.3391 0.2812 54548TIP3 H173707 9.321 5.566 12.304 -1.1908 -0.5961 -0.2697 54548TIP3 H273708 9.445 5.587 12.219 0.2887 -1.1268 1.6955 54549TIP3 OH273709 9.123 4.791 13.119 -0.1328 0.3959 -0.6187 54549TIP3 H173710 9.094 4.757 13.204 -0.2084 -1.5229 -1.3637 54549TIP3 H273711 9.042 4.817 13.075 -0.1020 1.2914 -0.1800 54550TIP3 OH273712 2.989 0.679 14.493 -0.4955 -0.3172 -0.3939 54550TIP3 H173713 2.954 0.596 14.462 -1.0054 -0.0994 -0.4151 54550TIP3 H273714 2.920 0.714 14.550 0.0918 -0.3370 0.3495 54551TIP3 OH273715 5.557 6.994 10.169 -0.1441 -0.0835 -0.2904 54551TIP3 H173716 5.617 6.975 10.241 -1.2517 -0.1130 0.6625 54551TIP3 H273717 5.579 6.930 10.101 0.4249 -0.5446 0.3146 54552TIP3 OH273718 2.694 9.113 12.244 -0.1616 -0.4667 0.0265 54552TIP3 H173719 2.667 9.177 12.178 1.4114 -0.8483 -1.0615 54552TIP3 H273720 2.692 9.029 12.198 0.7277 -0.7713 0.5195 54553TIP3 OH273721 0.785 8.585 8.745 -0.1604 0.1503 0.7428 54553TIP3 H173722 0.816 8.569 8.656 -1.1835 0.0136 0.3948 54553TIP3 H273723 0.788 8.498 8.787 -0.7311 0.0105 0.4948 54554TIP3 OH273724 9.112 5.821 14.657 0.1391 0.0083 -0.2742 54554TIP3 H173725 9.191 5.875 14.663 1.0019 -1.3074 0.9411 54554TIP3 H273726 9.121 5.774 14.574 0.9094 -0.5111 0.0925 54555TIP3 OH273727 7.359 4.770 8.629 0.4715 -0.4261 0.9362 54555TIP3 H173728 7.389 4.688 8.669 1.6216 -0.6687 -0.3423 54555TIP3 H273729 7.333 4.825 8.704 -2.2897 -2.6110 1.7591 54556TIP3 OH273730 0.803 7.388 11.427 -0.3358 -0.4599 0.2173 54556TIP3 H173731 0.743 7.373 11.500 -0.6114 -0.9373 -0.1007 54556TIP3 H273732 0.887 7.408 11.468 -0.8324 0.7915 0.6730 54557TIP3 OH273733 5.526 3.869 14.405 -0.3947 -0.0734 -0.0808 54557TIP3 H173734 5.591 3.903 14.342 0.5245 0.1568 0.9700 54557TIP3 H273735 5.495 3.947 14.451 0.8408 -0.4952 1.5200 54558TIP3 OH273736 4.906 3.751 11.245 -0.3364 0.2444 -0.3020 54558TIP3 H173737 4.856 3.707 11.314 0.4642 0.1219 0.2216 54558TIP3 H273738 4.979 3.792 11.292 -0.6543 1.5123 -0.8758 54559TIP3 OH273739 3.193 7.614 9.790 0.0251 -0.3860 -0.0848 54559TIP3 H173740 3.179 7.705 9.764 -1.4742 -0.8726 -1.1372 54559TIP3 H273741 3.149 7.606 9.875 -2.1252 -0.7014 -1.1588 54560TIP3 OH273742 10.391 2.657 11.878 -0.9204 0.0342 0.4510 54560TIP3 H173743 10.430 2.744 11.888 -2.5291 0.7287 1.1316 54560TIP3 H273744 10.413 2.611 11.959 1.6203 -0.9475 -0.7310 54561TIP3 OH273745 1.576 11.472 9.301 0.0499 -0.2535 0.2865 54561TIP3 H173746 1.641 11.437 9.363 -0.8050 -0.7975 0.8946 54561TIP3 H273747 1.623 11.541 9.254 0.4536 0.8500 2.2033 54562TIP3 OH273748 8.869 5.759 12.830 0.1281 -0.4541 -0.3264 54562TIP3 H173749 8.791 5.712 12.858 1.0027 -1.8719 -0.1763 54562TIP3 H273750 8.837 5.822 12.765 -1.4662 0.6703 1.4466 54563TIP3 OH273751 4.177 11.401 8.845 -0.1479 0.1235 -0.0055 54563TIP3 H173752 4.098 11.348 8.832 -0.5254 0.2817 1.4541 54563TIP3 H273753 4.178 11.461 8.770 0.0379 -1.5785 -1.4526 54564TIP3 OH273754 6.575 8.617 14.641 -0.5947 -0.2262 0.1081 54564TIP3 H173755 6.502 8.676 14.660 -0.1281 0.2625 0.4123 54564TIP3 H273756 6.541 8.557 14.575 -0.9077 0.7181 -0.6011 54565TIP3 OH273757 7.218 6.193 14.514 0.4489 -0.0780 0.3482 54565TIP3 H173758 7.213 6.217 14.422 -0.7609 -0.6966 0.2211 54565TIP3 H273759 7.134 6.221 14.551 1.2210 0.8552 1.4474 54566TIP3 OH273760 7.255 0.356 7.343 -0.1220 0.3916 -0.5086 54566TIP3 H173761 7.272 0.263 7.329 -1.2572 0.0430 0.2740 54566TIP3 H273762 7.189 0.379 7.277 -0.9978 0.2347 0.2835 54567TIP3 OH273763 7.322 1.665 13.741 0.5219 -0.1156 -0.0134 54567TIP3 H173764 7.228 1.649 13.733 0.8535 -2.2623 -0.2416 54567TIP3 H273765 7.330 1.760 13.741 -1.6368 0.1206 -0.0572 54568TIP3 OH273766 1.981 0.926 10.514 -0.3639 0.3859 -0.0578 54568TIP3 H173767 1.982 0.983 10.438 -0.3848 2.2500 1.2810 54568TIP3 H273768 1.904 0.952 10.564 -0.6830 -1.2051 0.3394 54569TIP3 OH273769 4.029 10.876 13.445 -0.0987 -0.0525 -0.3328 54569TIP3 H173770 3.942 10.837 13.443 0.0461 -0.3435 -1.6258 54569TIP3 H273771 4.020 10.949 13.507 -1.0007 -0.6329 0.2585 54570TIP3 OH273772 9.008 7.740 13.230 0.3619 0.2616 -0.5269 54570TIP3 H173773 9.032 7.740 13.323 0.3750 -1.9692 -0.4764 54570TIP3 H273774 9.092 7.744 13.184 0.4167 0.1397 -0.4363 54571TIP3 OH273775 3.058 1.632 12.199 0.2701 -0.4655 -0.3628 54571TIP3 H173776 3.133 1.577 12.177 0.0434 -0.1935 -1.9314 54571TIP3 H273777 2.982 1.577 12.181 0.0698 -0.0462 -0.8402 54572TIP3 OH273778 9.439 2.025 8.715 -0.5045 -0.1249 -0.1086 54572TIP3 H173779 9.470 1.945 8.671 -1.7173 -1.6225 1.5937 54572TIP3 H273780 9.490 2.028 8.797 0.0352 1.2851 -0.4693 54573TIP3 OH273781 1.710 10.169 13.253 0.4310 0.3190 -0.1460 54573TIP3 H173782 1.755 10.249 13.228 -2.0053 1.9323 0.2738 54573TIP3 H273783 1.635 10.199 13.305 -0.0095 -2.3103 0.8839 54574TIP3 OH273784 8.722 3.262 10.998 -0.0695 -0.2513 0.2444 54574TIP3 H173785 8.676 3.184 11.028 -1.1930 0.8344 1.4449 54574TIP3 H273786 8.737 3.247 10.904 0.7667 -2.3729 0.6539 54575TIP3 OH273787 9.893 6.976 8.720 -0.0635 -0.5689 0.1390 54575TIP3 H173788 9.843 6.923 8.782 0.5862 -2.3964 -0.8251 54575TIP3 H273789 9.827 7.015 8.662 -0.4828 -1.8028 -0.2394 54576TIP3 OH273790 6.525 5.843 16.016 0.2598 -0.0435 -0.2813 54576TIP3 H173791 6.474 5.867 15.939 -0.2359 0.7867 0.2869 54576TIP3 H273792 6.518 5.748 16.021 -0.4815 -0.0160 -0.7277 54577TIP3 OH273793 0.576 7.101 10.857 -1.0750 0.3988 -0.1274 54577TIP3 H173794 0.653 7.157 10.865 -0.5317 -0.4997 1.2931 54577TIP3 H273795 0.549 7.110 10.766 -0.0526 1.7156 -0.3260 54578TIP3 OH273796 1.891 10.641 12.302 -0.6334 -0.1833 0.0107 54578TIP3 H173797 1.841 10.642 12.383 -0.7524 1.3291 -0.0574 54578TIP3 H273798 1.885 10.550 12.272 -2.8782 -0.1966 0.2912 54579TIP3 OH273799 9.721 2.310 13.724 0.3956 -0.1126 -0.4277 54579TIP3 H173800 9.739 2.217 13.734 0.6738 0.0237 0.3860 54579TIP3 H273801 9.653 2.314 13.657 -0.8250 -1.0074 0.7036 54580TIP3 OH273802 3.360 4.314 11.159 0.3316 0.3776 -0.2836 54580TIP3 H173803 3.296 4.383 11.178 1.5398 2.0974 -2.0944 54580TIP3 H273804 3.319 4.259 11.093 0.3516 0.9307 -0.7589 54581TIP3 OH273805 6.369 11.275 10.982 0.4637 -0.5281 0.1696 54581TIP3 H173806 6.325 11.195 10.954 -2.9211 1.8197 -1.9298 54581TIP3 H273807 6.342 11.286 11.073 -0.5874 -0.8175 -0.0994 54582TIP3 OH273808 2.362 8.082 8.180 0.6170 0.1702 -0.0045 54582TIP3 H173809 2.419 8.117 8.112 0.4009 0.4816 -0.0269 54582TIP3 H273810 2.280 8.132 8.172 -0.1597 -1.1618 -0.8440 54583TIP3 OH273811 1.030 8.584 14.457 -0.1091 0.7685 0.0245 54583TIP3 H173812 0.984 8.610 14.537 -2.0331 -2.7448 0.2897 54583TIP3 H273813 1.075 8.503 14.480 -0.0592 0.0822 -2.2087 54584TIP3 OH273814 5.019 10.658 10.918 -0.0823 -0.3590 -0.2397 54584TIP3 H173815 4.946 10.718 10.909 0.1125 0.3383 2.2834 54584TIP3 H273816 4.987 10.588 10.975 0.4217 -1.4766 -1.2678 54585TIP3 OH273817 5.958 0.651 12.697 0.3860 0.1809 -0.7160 54585TIP3 H173818 5.915 0.622 12.778 -0.6455 -0.5857 -1.5075 54585TIP3 H273819 6.018 0.580 12.675 -0.1083 -0.1041 -1.1738 54586TIP3 OH273820 3.345 7.167 15.319 -0.0595 -0.0147 0.1673 54586TIP3 H173821 3.383 7.101 15.262 -0.8627 0.7886 -1.3777 54586TIP3 H273822 3.263 7.128 15.350 -0.1557 -0.0395 -0.1175 54587TIP3 OH273823 10.799 9.128 6.902 -0.4337 0.0783 0.2120 54587TIP3 H173824 10.727 9.187 6.925 -0.5769 0.3285 -0.8457 54587TIP3 H273825 10.877 9.170 6.939 -0.8141 -0.2097 1.3967 54588TIP3 OH273826 1.480 8.795 9.485 0.1469 -0.0991 -0.2579 54588TIP3 H173827 1.472 8.890 9.476 1.9280 0.0503 -0.5923 54588TIP3 H273828 1.419 8.773 9.556 -1.4876 1.0372 -1.2132 54589TIP3 OH273829 0.412 6.539 14.176 0.7814 -0.0615 -0.5998 54589TIP3 H173830 0.440 6.617 14.129 0.5017 -0.2122 -1.0287 54589TIP3 H273831 0.316 6.545 14.179 0.8108 0.0753 0.1885 54590TIP3 OH273832 1.911 5.673 8.546 -0.8154 0.4462 -0.0143 54590TIP3 H173833 1.845 5.606 8.566 -1.9766 1.3737 -0.5643 54590TIP3 H273834 1.930 5.661 8.453 -1.0818 0.9100 -0.1327 54591TIP3 OH273835 0.092 5.419 10.501 -0.5589 -0.9538 0.1258 54591TIP3 H173836 0.090 5.459 10.588 -2.0311 -1.5373 0.3842 54591TIP3 H273837 0.152 5.474 10.451 0.0477 -0.4120 1.4086 54592TIP3 OH273838 2.780 7.978 11.950 0.0841 -0.5956 -0.0077 54592TIP3 H173839 2.734 8.053 11.989 -1.1008 -0.6206 -1.2798 54592TIP3 H273840 2.837 8.017 11.884 1.9344 -0.5719 1.5206 54593TIP3 OH273841 8.178 7.694 8.880 -0.0069 0.3922 0.4437 54593TIP3 H173842 8.135 7.623 8.832 -0.8137 -0.4405 2.3053 54593TIP3 H273843 8.266 7.699 8.841 -0.4613 -0.5262 -0.7971 54594TIP3 OH273844 2.136 11.551 12.656 -0.7412 -0.1630 0.4163 54594TIP3 H173845 2.204 11.616 12.638 -1.6292 0.6950 0.0595 54594TIP3 H273846 2.184 11.469 12.668 0.4091 0.5661 0.9646 54595TIP3 OH273847 5.611 10.266 9.077 -0.2388 -0.0647 0.2260 54595TIP3 H173848 5.649 10.317 9.148 0.4384 0.3791 -0.4405 54595TIP3 H273849 5.516 10.269 9.093 -0.0242 -1.3641 2.0205 54596TIP3 OH273850 10.293 1.476 12.760 -0.0363 0.1622 0.1947 54596TIP3 H173851 10.255 1.525 12.687 -0.6901 2.6254 2.0381 54596TIP3 H273852 10.224 1.474 12.826 0.5422 -1.9573 0.8099 54597TIP3 OH273853 0.695 6.651 13.798 0.2404 0.5609 0.6151 54597TIP3 H173854 0.694 6.560 13.826 0.6485 0.5271 0.5278 54597TIP3 H273855 0.657 6.650 13.710 2.4165 0.1106 -0.3942 54598TIP3 OH273856 3.450 0.588 10.641 0.0867 -0.3085 -0.2932 54598TIP3 H173857 3.372 0.633 10.675 0.3456 -0.0216 -0.0744 54598TIP3 H273858 3.415 0.520 10.583 -0.2891 0.5015 -1.0339 54599TIP3 OH273859 11.151 1.709 11.167 0.4448 -0.5170 0.0293 54599TIP3 H173860 11.188 1.791 11.199 -0.4031 -0.7833 1.7943 54599TIP3 H273861 11.225 1.663 11.128 1.6060 -0.2384 1.8001 54600TIP3 OH273862 4.386 0.162 11.001 -0.0317 0.0330 0.5642 54600TIP3 H173863 4.422 0.110 11.073 -0.0073 -2.8470 -1.3716 54600TIP3 H273864 4.461 0.208 10.965 0.1477 0.6269 1.6612 54601TIP3 OH273865 4.600 2.000 13.745 -0.0692 -0.3579 -0.0616 54601TIP3 H173866 4.524 2.018 13.800 0.4320 1.1242 0.1705 54601TIP3 H273867 4.644 1.927 13.788 -0.9545 -0.7621 0.1901 54602TIP3 OH273868 9.951 8.049 9.728 0.0671 0.0561 0.2933 54602TIP3 H173869 9.908 8.051 9.643 -1.8353 -1.4408 1.1409 54602TIP3 H273870 9.970 8.141 9.748 -2.7465 0.8352 -0.1896 54603TIP3 OH273871 2.722 2.913 12.998 -0.4979 0.3474 0.4557 54603TIP3 H173872 2.763 2.998 13.013 -3.4485 1.8388 0.7866 54603TIP3 H273873 2.739 2.895 12.905 -0.1085 1.4443 0.2967 54604TIP3 OH273874 10.811 0.403 14.076 0.7167 -0.0100 -0.5491 54604TIP3 H173875 10.782 0.395 14.167 -0.5056 -2.0903 -1.0677 54604TIP3 H273876 10.867 0.327 14.061 -1.0082 -1.0452 -2.1550 54605TIP3 OH273877 4.949 2.532 8.934 0.5006 -0.4130 0.2952 54605TIP3 H173878 5.012 2.591 8.976 -1.2515 1.5410 0.3460 54605TIP3 H273879 4.887 2.508 9.003 -0.8216 0.5997 -0.4833 54606TIP3 OH273880 6.158 10.577 12.461 -0.0142 0.2207 0.2416 54606TIP3 H173881 6.214 10.519 12.408 -1.6009 0.2282 -1.5680 54606TIP3 H273882 6.182 10.665 12.433 1.1629 0.4096 1.7158 54607TIP3 OH273883 8.364 10.732 12.333 0.6208 -0.3785 -0.1524 54607TIP3 H173884 8.390 10.725 12.425 0.3637 -1.8442 -0.1717 54607TIP3 H273885 8.279 10.688 12.329 -0.0651 0.9512 -0.8328 54608TIP3 OH273886 10.867 5.544 10.380 0.2951 -0.1470 0.1694 54608TIP3 H173887 10.822 5.619 10.341 -1.2287 -0.9832 0.2303 54608TIP3 H273888 10.800 5.476 10.383 1.7247 -1.6045 -0.1283 54609TIP3 OH273889 8.728 9.128 13.937 0.3392 -0.5829 0.0029 54609TIP3 H173890 8.783 9.177 13.998 0.5422 -0.8250 0.0199 54609TIP3 H273891 8.643 9.171 13.940 -0.0089 -1.3081 1.3513 54610TIP3 OH273892 2.981 4.874 11.009 -0.0978 -0.3042 0.3250 54610TIP3 H173893 2.966 4.848 11.100 2.3243 -0.4969 0.7319 54610TIP3 H273894 3.059 4.824 10.982 -0.5418 0.0240 -1.7474 54611TIP3 OH273895 10.407 5.484 12.035 0.5842 -0.0226 0.0654 54611TIP3 H173896 10.405 5.400 11.990 2.4717 -0.3518 0.5167 54611TIP3 H273897 10.499 5.497 12.057 0.2240 1.8505 0.6074 54612TIP3 OH273898 5.413 2.665 10.159 -0.3426 -0.3943 -0.1836 54612TIP3 H173899 5.447 2.583 10.121 0.1505 -0.1176 -0.3567 54612TIP3 H273900 5.446 2.664 10.249 -1.3042 -0.9325 0.1659 54613TIP3 OH273901 8.116 2.564 11.914 -0.1138 0.1734 -0.0717 54613TIP3 H173902 8.031 2.588 11.877 -0.9125 -1.3540 0.6944 54613TIP3 H273903 8.104 2.572 12.009 -0.0850 -2.0113 0.1672 54614TIP3 OH273904 11.490 3.271 10.143 0.2272 0.4656 0.2452 54614TIP3 H173905 11.405 3.282 10.100 0.3632 1.1188 0.1417 54614TIP3 H273906 11.552 3.314 10.084 0.8893 -1.4292 -0.5369 54615TIP3 OH273907 1.968 2.176 11.971 0.2486 -0.1708 -0.1868 54615TIP3 H173908 1.986 2.251 11.914 -1.4876 0.1096 -0.4067 54615TIP3 H273909 1.990 2.207 12.059 0.6039 0.2074 -0.4018 54616TIP3 OH273910 4.283 9.357 13.094 -0.4158 -0.0291 0.3416 54616TIP3 H173911 4.284 9.368 12.999 -0.1662 2.9030 0.6067 54616TIP3 H273912 4.202 9.309 13.111 -0.1742 -1.1289 -1.3628 54617TIP3 OH273913 8.030 3.798 14.628 0.9191 0.4216 -0.4978 54617TIP3 H173914 7.977 3.789 14.549 -1.1118 -0.7119 0.8968 54617TIP3 H273915 8.031 3.892 14.646 -1.3470 0.4325 -0.1726 54618TIP3 OH273916 8.244 3.634 12.228 0.1702 -0.3939 0.6182 54618TIP3 H173917 8.305 3.560 12.227 2.0096 1.0570 -0.6512 54618TIP3 H273918 8.294 3.706 12.265 -1.1278 0.6032 0.4992 54619TIP3 OH273919 2.151 3.370 11.810 0.7837 -0.0098 0.2044 54619TIP3 H173920 2.107 3.444 11.767 0.6517 -0.4604 -0.4581 54619TIP3 H273921 2.084 3.301 11.812 1.1586 -0.3797 0.0716 54620TIP3 OH273922 3.504 5.634 10.562 0.7946 0.2167 0.2168 54620TIP3 H173923 3.452 5.583 10.624 0.7664 -0.6178 -0.4727 54620TIP3 H273924 3.553 5.568 10.513 4.5388 0.9802 2.5000 54621TIP3 OH273925 7.970 0.416 12.982 0.1293 0.2350 0.0783 54621TIP3 H173926 8.043 0.402 13.042 2.3240 -0.0264 -2.5062 54621TIP3 H273927 7.899 0.363 13.018 0.9163 1.0143 3.0494 54622TIP3 OH273928 5.278 2.180 13.628 -0.1732 0.1305 -0.0117 54622TIP3 H173929 5.283 2.239 13.703 -0.3057 0.6034 -0.3695 54622TIP3 H273930 5.185 2.158 13.622 -0.1179 -0.1539 0.1480 54623TIP3 OH273931 0.739 7.391 9.435 0.1372 -0.3130 0.6998 54623TIP3 H173932 0.792 7.438 9.370 -0.8736 -1.0485 -0.7106 54623TIP3 H273933 0.803 7.356 9.497 1.2267 -0.2912 -0.3601 54624TIP3 OH273934 2.828 5.876 8.243 0.2859 -0.5474 0.3442 54624TIP3 H173935 2.896 5.933 8.281 0.6710 0.6822 -1.9850 54624TIP3 H273936 2.875 5.797 8.218 0.4707 -0.4995 0.5364 54625TIP3 OH273937 11.130 0.384 10.604 0.1343 -0.1217 -0.1823 54625TIP3 H173938 11.176 0.468 10.611 -3.3171 1.8774 0.4838 54625TIP3 H273939 11.200 0.319 10.594 3.0016 2.6956 0.1711 54626TIP3 OH273940 10.499 7.574 12.986 -1.1070 0.2059 0.0959 54626TIP3 H173941 10.427 7.559 13.046 -0.4596 1.2520 1.1877 54626TIP3 H273942 10.573 7.527 13.024 -0.4608 1.6063 0.6520 54627TIP3 OH273943 1.159 1.278 9.824 -0.0299 0.5244 0.5287 54627TIP3 H173944 1.233 1.269 9.884 -1.0345 -1.2571 1.5745 54627TIP3 H273945 1.081 1.266 9.879 -1.0024 -0.9495 -1.0548 54628TIP3 OH273946 4.321 9.142 12.539 -0.4124 0.4238 0.4523 54628TIP3 H173947 4.254 9.211 12.546 -1.7048 -0.7012 -0.3861 54628TIP3 H273948 4.313 9.109 12.449 -2.3081 -3.2005 1.7629 54629TIP3 OH273949 5.444 6.139 9.070 -0.1977 0.3769 -0.1176 54629TIP3 H173950 5.532 6.164 9.045 0.4998 -0.2975 1.4695 54629TIP3 H273951 5.392 6.219 9.061 0.5933 0.8116 -0.9411 54630TIP3 OH273952 11.439 4.392 12.265 -0.1972 0.0420 0.4361 54630TIP3 H173953 11.465 4.440 12.343 -0.7823 -1.5109 1.6511 54630TIP3 H273954 11.440 4.457 12.195 1.5880 1.2026 1.4623 54631TIP3 OH273955 2.857 2.771 14.085 -0.0804 -0.4975 -0.1982 54631TIP3 H173956 2.787 2.736 14.139 -0.2016 -1.9144 -1.2303 54631TIP3 H273957 2.813 2.817 14.014 -0.0612 -2.2201 -1.4018 54632TIP3 OH273958 9.172 8.387 12.376 -0.2043 -0.4606 -0.1608 54632TIP3 H173959 9.184 8.455 12.310 -1.5673 -0.6596 -0.6576 54632TIP3 H273960 9.171 8.305 12.327 0.7973 -0.8038 0.3629 54633TIP3 OH273961 8.892 10.390 9.885 0.4553 0.6420 -0.7228 54633TIP3 H173962 8.985 10.394 9.907 0.2858 -0.8902 0.4584 54633TIP3 H273963 8.890 10.344 9.801 0.7362 -0.2668 -0.2474 54634TIP3 OH273964 10.106 5.812 14.227 0.0004 -0.5350 0.2211 54634TIP3 H173965 10.178 5.766 14.183 0.4381 -0.2794 0.6712 54634TIP3 H273966 10.037 5.815 14.161 -0.4285 -2.7378 0.4696 54635TIP3 OH273967 7.499 7.256 12.827 -0.3439 -0.1687 0.1423 54635TIP3 H173968 7.567 7.238 12.892 0.5172 2.1935 -0.0095 54635TIP3 H273969 7.530 7.212 12.748 0.1976 -0.4627 0.5079 54636TIP3 OH273970 0.869 3.698 9.231 0.4487 0.0310 -0.3122 54636TIP3 H173971 0.954 3.733 9.257 0.4554 -1.8151 2.5576 54636TIP3 H273972 0.846 3.635 9.299 -3.4165 0.6604 -0.7672 54637TIP3 OH273973 2.460 6.317 11.023 0.2582 -0.3486 -0.2562 54637TIP3 H173974 2.469 6.222 11.027 -0.0331 -0.4285 -1.1127 54637TIP3 H273975 2.488 6.348 11.109 3.1054 -0.9626 -0.8712 54638TIP3 OH273976 2.545 1.492 10.108 -0.4833 -0.2246 -0.3993 54638TIP3 H173977 2.474 1.553 10.128 -0.5615 -0.6755 0.7352 54638TIP3 H273978 2.566 1.450 10.191 0.4910 -0.7751 -0.8960 54639TIP3 OH273979 2.608 4.525 14.141 -0.2122 -0.1730 -0.5399 54639TIP3 H173980 2.679 4.516 14.078 -0.4171 0.8283 -0.9260 54639TIP3 H273981 2.548 4.588 14.101 -0.6185 0.0640 0.4126 54640TIP3 OH273982 3.574 6.480 8.560 0.4081 0.3074 0.4460 54640TIP3 H173983 3.503 6.538 8.590 1.0476 1.5970 -0.4410 54640TIP3 H273984 3.653 6.520 8.596 0.9147 0.3165 -0.6505 54641TIP3 OH273985 2.144 8.247 8.199 0.0122 0.0531 -0.1289 54641TIP3 H173986 2.104 8.273 8.282 0.1752 1.0006 -0.3299 54641TIP3 H273987 2.153 8.329 8.150 -0.4521 -0.5494 -1.2550 54642TIP3 OH273988 1.310 0.395 12.056 0.1995 -0.0025 -0.0238 54642TIP3 H173989 1.243 0.332 12.085 1.3850 0.1318 3.4402 54642TIP3 H273990 1.372 0.342 12.006 -0.9395 -0.7085 -0.7454 54643TIP3 OH273991 8.201 9.818 13.039 0.2750 0.3252 -0.0842 54643TIP3 H173992 8.207 9.898 12.987 0.3919 0.5531 0.2744 54643TIP3 H273993 8.292 9.796 13.059 0.2060 0.5014 0.4207 54644TIP3 OH273994 6.737 1.273 10.195 0.4742 0.0440 -0.8330 54644TIP3 H173995 6.718 1.357 10.153 0.6553 1.0565 0.9960 54644TIP3 H273996 6.698 1.281 10.282 -0.0596 -2.0407 -0.8255 54645TIP3 OH273997 10.064 4.332 11.077 0.4039 0.3277 -0.0138 54645TIP3 H173998 10.122 4.389 11.127 0.3297 -0.1381 0.6209 54645TIP3 H273999 10.115 4.253 11.062 0.8147 0.8627 -1.6463 54646TIP3 OH274000 4.689 3.944 14.667 0.1251 0.2483 -0.1196 54646TIP3 H174001 4.697 4.039 14.676 1.3562 0.0181 1.9080 54646TIP3 H274002 4.732 3.924 14.585 1.3183 1.3080 0.2049 54647TIP3 OH274003 0.772 10.941 11.233 0.5361 -0.1045 0.0218 54647TIP3 H174004 0.720 10.898 11.166 2.2953 1.5963 -2.6220 54647TIP3 H274005 0.863 10.924 11.207 1.2672 1.4974 1.3662 54648TIP3 OH274006 3.940 7.540 8.280 -0.4602 0.5257 0.5355 54648TIP3 H174007 4.030 7.554 8.309 -0.7131 2.1360 0.6158 54648TIP3 H274008 3.888 7.603 8.330 -1.6967 -0.5754 0.7107 54649TIP3 OH274009 11.304 3.868 12.575 0.3127 -0.2085 -0.7640 54649TIP3 H174010 11.309 3.949 12.524 1.4463 1.6110 2.0064 54649TIP3 H274011 11.295 3.799 12.510 -1.4065 2.1546 -3.2437 54650TIP3 OH274012 7.275 5.234 10.755 0.0772 0.2072 0.1096 54650TIP3 H174013 7.297 5.149 10.716 -1.5004 -0.6643 0.9814 54650TIP3 H274014 7.305 5.298 10.691 -0.9777 -1.1017 -1.8212 54651TIP3 OH274015 3.019 7.475 12.753 0.3576 0.3726 -0.0431 54651TIP3 H174016 3.042 7.415 12.682 -0.4283 0.7827 -0.6656 54651TIP3 H274017 2.948 7.430 12.800 -0.6462 1.0532 -0.8738 54652TIP3 OH274018 3.186 4.031 11.726 -0.2806 0.1600 -0.8384 54652TIP3 H174019 3.221 4.027 11.637 1.6913 -1.1895 -0.0642 54652TIP3 H274020 3.258 4.003 11.782 -2.5068 -2.5507 0.9450 54653TIP3 OH274021 6.228 3.106 13.803 -0.1931 -0.4535 0.8851 54653TIP3 H174022 6.145 3.153 13.799 -0.0933 -0.1524 2.0190 54653TIP3 H274023 6.265 3.114 13.715 -1.7539 -1.3266 0.1041 54654TIP3 OH274024 3.921 5.738 14.605 -0.3257 -0.3837 -0.7234 54654TIP3 H174025 3.912 5.814 14.548 0.7517 0.1268 -0.2364 54654TIP3 H274026 4.004 5.751 14.650 -0.0970 -1.8736 -0.6595 54655TIP3 OH274027 9.891 4.964 14.561 0.0248 0.1157 -0.2471 54655TIP3 H174028 9.907 5.006 14.646 -0.3575 0.1788 -0.2041 54655TIP3 H274029 9.976 4.928 14.536 0.4246 1.1018 -0.3838 54656TIP3 OH274030 1.779 0.900 9.196 -0.1776 0.2927 0.3018 54656TIP3 H174031 1.848 0.954 9.236 1.5082 -2.2933 1.1387 54656TIP3 H274032 1.752 0.841 9.266 -0.7878 -1.0228 -0.9978 54657TIP3 OH274033 1.669 0.500 9.109 -0.0451 0.1654 0.1181 54657TIP3 H174034 1.618 0.581 9.099 -3.4166 -1.3882 2.6264 54657TIP3 H274035 1.725 0.515 9.185 1.8707 1.1613 -1.4047 54658TIP3 OH274036 3.488 3.748 12.397 0.1892 0.4433 -0.1377 54658TIP3 H174037 3.395 3.760 12.379 0.7302 0.8427 -3.1504 54658TIP3 H274038 3.501 3.653 12.398 -0.1451 0.3951 -0.3340 54659TIP3 OH274039 3.360 2.913 12.042 0.3187 0.2421 -0.1129 54659TIP3 H174040 3.426 2.867 11.990 -0.3099 -1.0678 0.2030 54659TIP3 H274041 3.400 2.922 12.129 0.2840 -0.1065 -0.0585 54660TIP3 OH274042 1.402 8.636 12.435 -0.6294 -0.3140 -0.0992 54660TIP3 H174043 1.340 8.670 12.498 -1.4331 -0.4817 -0.7841 54660TIP3 H274044 1.462 8.709 12.419 -0.6922 -0.1263 0.5011 54661TIP3 OH274045 3.841 9.379 11.082 0.3975 0.0679 0.6653 54661TIP3 H174046 3.889 9.429 11.016 0.2777 -1.3456 -0.5592 54661TIP3 H274047 3.901 9.310 11.109 -0.7200 -1.5035 -0.6149 54662TIP3 OH274048 2.699 8.460 12.899 0.2440 -0.3697 0.0570 54662TIP3 H174049 2.606 8.449 12.879 0.3348 -0.2133 -0.4578 54662TIP3 H274050 2.716 8.395 12.968 -0.1815 -0.5962 -0.0453 54663TIP3 OH274051 8.853 4.142 11.210 0.2582 0.3982 0.3128 54663TIP3 H174052 8.868 4.217 11.152 -0.0798 0.0103 -0.2914 54663TIP3 H274053 8.832 4.180 11.295 -3.6794 1.1370 -0.8022 54664TIP3 OH274054 7.784 9.599 11.164 0.2157 0.6842 0.0060 54664TIP3 H174055 7.813 9.519 11.209 -1.4046 -0.2218 -0.4807 54664TIP3 H274056 7.793 9.578 11.071 0.9511 1.5567 -0.1380 54665TIP3 OH274057 2.765 1.419 8.029 -0.0695 -0.4387 0.0398 54665TIP3 H174058 2.833 1.468 7.983 -0.6755 0.5463 0.1711 54665TIP3 H274059 2.774 1.445 8.121 -0.3850 -0.5870 0.1145 54666TIP3 OH274060 1.040 5.259 13.653 -0.1769 0.1904 0.0341 54666TIP3 H174061 1.006 5.328 13.595 0.5225 0.0202 -0.5854 54666TIP3 H274062 1.099 5.305 13.713 -1.1030 0.4099 0.8084 54667TIP3 OH274063 0.372 6.976 9.669 0.3973 -0.5773 0.8304 54667TIP3 H174064 0.427 6.962 9.592 -0.3497 -2.4481 0.5566 54667TIP3 H274065 0.299 7.029 9.637 1.2589 0.6233 0.8291 54668TIP3 OH274066 1.539 8.557 12.201 0.4172 -0.0556 -0.6636 54668TIP3 H174067 1.537 8.605 12.283 1.1480 0.7120 -1.0780 54668TIP3 H274068 1.450 8.523 12.191 0.1994 0.2212 0.2127 54669TIP3 OH274069 1.548 5.715 12.781 0.4599 0.2882 -0.6601 54669TIP3 H174070 1.516 5.794 12.824 0.3128 -0.3958 0.5227 54669TIP3 H274071 1.612 5.747 12.717 0.9258 1.3151 0.2879 54670TIP3 OH274072 1.506 6.125 9.421 0.0807 0.1319 -0.0493 54670TIP3 H174073 1.533 6.041 9.457 0.0713 -0.2431 -0.8968 54670TIP3 H274074 1.500 6.110 9.327 -1.9773 0.5159 -0.0103 54671TIP3 OH274075 1.987 3.863 13.010 0.4757 -0.0769 0.0350 54671TIP3 H174076 2.057 3.800 12.993 1.7638 1.8939 -2.6336 54671TIP3 H274077 2.026 3.927 13.070 0.2158 -0.1675 0.3010 54672TIP3 OH274078 6.497 5.616 15.227 -0.1797 0.1392 -0.3399 54672TIP3 H174079 6.429 5.593 15.291 -0.5105 0.9780 -0.3769 54672TIP3 H274080 6.493 5.545 15.163 -0.4865 -0.2271 0.0670 54673TIP3 OH274081 8.495 10.181 14.512 0.2434 -0.4116 0.0087 54673TIP3 H174082 8.570 10.158 14.457 -1.2330 -0.1909 -2.2435 54673TIP3 H274083 8.418 10.157 14.460 -1.2924 1.6106 1.1587 54674TIP3 OH274084 3.986 2.786 8.362 0.2823 0.4813 -0.2363 54674TIP3 H174085 3.892 2.805 8.358 0.0980 0.3302 2.1369 54674TIP3 H274086 3.990 2.692 8.380 1.0595 -0.5220 -4.6185 54675TIP3 OH274087 3.227 5.963 8.287 0.3627 0.2916 0.6669 54675TIP3 H174088 3.204 6.029 8.353 -0.3133 0.0198 0.7078 54675TIP3 H274089 3.180 5.884 8.314 -0.8425 0.4818 -0.7683 54676TIP3 OH274090 11.053 0.824 10.308 0.1955 0.5123 0.3949 54676TIP3 H174091 11.066 0.751 10.247 -1.6811 0.4991 -0.0490 54676TIP3 H274092 11.028 0.783 10.391 -1.3857 0.6124 0.0047 54677TIP3 OH274093 5.451 9.096 9.163 0.3865 -0.4392 -0.4079 54677TIP3 H174094 5.444 9.019 9.107 -1.8188 1.0700 -2.3972 54677TIP3 H274095 5.531 9.140 9.134 0.4573 -0.8276 -0.8078 54678TIP3 OH274096 9.644 9.264 11.200 -0.3448 -0.5895 0.3661 54678TIP3 H174097 9.636 9.252 11.105 1.5179 0.1303 0.0901 54678TIP3 H274098 9.592 9.342 11.219 -1.1800 -1.0507 0.0517 54679TIP3 OH274099 8.327 4.579 10.083 -0.2122 -0.4998 -0.5803 54679TIP3 H174100 8.410 4.535 10.068 -0.5214 -0.9987 -0.8828 54679TIP3 H274101 8.268 4.509 10.113 -0.0886 0.1414 1.2830 54680TIP3 OH274102 10.450 10.583 12.272 -0.5002 0.2253 -0.3276 54680TIP3 H174103 10.447 10.495 12.311 -1.1507 -0.3497 -1.6171 54680TIP3 H274104 10.435 10.642 12.346 2.3525 -0.5581 1.0346 54681TIP3 OH274105 11.579 2.332 14.488 -0.3488 -0.1551 0.3129 54681TIP3 H174106 11.487 2.356 14.495 -1.4242 -3.8200 0.7350 54681TIP3 H274107 11.614 2.347 14.576 -1.1316 -0.7589 0.7394 54682TIP3 OH274108 7.091 5.354 11.023 -0.3398 -0.1767 0.1847 54682TIP3 H174109 7.090 5.364 11.118 -0.1878 0.0388 0.1626 54682TIP3 H274110 7.165 5.407 10.994 -0.6723 0.1396 -0.0946 54683TIP3 OH274111 1.194 6.455 14.627 0.2985 0.0192 0.6090 54683TIP3 H174112 1.237 6.444 14.712 -1.2573 1.9426 1.7315 54683TIP3 H274113 1.157 6.543 14.630 -0.7358 -0.2675 -1.6561 54684TIP3 OH274114 0.211 8.513 14.121 -0.0168 0.6905 0.4799 54684TIP3 H174115 0.269 8.459 14.067 1.0015 0.8839 1.3317 54684TIP3 H274116 0.166 8.451 14.177 -1.8851 0.3815 -1.2589 54685TIP3 OH274117 0.435 1.385 10.956 -0.8137 -0.2637 0.0188 54685TIP3 H174118 0.498 1.352 10.893 -2.4960 -0.1233 -1.8371 54685TIP3 H274119 0.465 1.473 10.977 -0.3017 -0.2573 -0.7106 54686TIP3 OH274120 9.750 2.613 7.806 -0.0130 -0.4047 0.2230 54686TIP3 H174121 9.785 2.560 7.735 -0.7312 -0.8613 0.2026 54686TIP3 H274122 9.796 2.583 7.884 -0.9002 -1.5577 0.3264 54687TIP3 OH274123 1.195 9.625 9.237 0.3096 -0.1149 -0.0681 54687TIP3 H174124 1.173 9.534 9.218 -0.8190 0.1496 -0.0859 54687TIP3 H274125 1.279 9.620 9.284 0.5169 -1.1166 -0.5270 54688TIP3 OH274126 5.157 5.999 12.986 -0.2241 -0.4678 0.0694 54688TIP3 H174127 5.113 6.006 12.901 -0.0463 0.1698 0.0250 54688TIP3 H274128 5.250 6.006 12.965 0.0061 -2.6263 0.0676 54689TIP3 OH274129 0.636 8.709 14.438 -0.2209 0.0827 -0.4186 54689TIP3 H174130 0.604 8.697 14.528 -1.0122 -1.2810 -0.8488 54689TIP3 H274131 0.594 8.790 14.409 2.5503 2.3909 1.4562 54690TIP3 OH274132 8.314 6.106 9.183 0.2227 -0.2750 0.0551 54690TIP3 H174133 8.258 6.029 9.181 -1.4493 0.9006 -0.6304 54690TIP3 H274134 8.292 6.150 9.265 -0.2442 0.4501 -0.4488 54691TIP3 OH274135 11.398 5.962 14.860 -0.1388 0.2268 0.5541 54691TIP3 H174136 11.386 5.903 14.935 -0.6146 -1.2378 -0.6259 54691TIP3 H274137 11.309 5.986 14.834 -0.0551 -0.3608 -0.3349 54692TIP3 OH274138 5.239 5.476 9.599 0.1076 -0.5803 0.5280 54692TIP3 H174139 5.205 5.387 9.609 -1.2657 -0.0785 0.5318 54692TIP3 H274140 5.278 5.496 9.684 -0.2673 -0.8995 0.7804 54693TIP3 OH274141 11.411 2.633 14.688 0.5916 0.1746 -0.6223 54693TIP3 H174142 11.409 2.627 14.784 -1.4345 -1.2499 -0.6945 54693TIP3 H274143 11.499 2.666 14.668 1.9560 -1.7777 1.6301 54694TIP3 OH274144 0.991 5.941 10.953 0.5519 -1.0967 -0.1876 54694TIP3 H174145 0.901 5.972 10.958 0.6944 -0.6785 -0.1881 54694TIP3 H274146 1.025 5.976 10.871 0.8982 -0.7386 0.0979 54695TIP3 OH274147 3.406 10.653 8.589 0.0163 0.5750 0.4429 54695TIP3 H174148 3.418 10.669 8.496 -0.3800 0.3874 0.3594 54695TIP3 H274149 3.494 10.652 8.625 0.3750 -1.9296 -0.3386 54696TIP3 OH274150 3.283 4.791 13.377 -0.1524 0.2106 0.2866 54696TIP3 H174151 3.279 4.886 13.362 0.1160 0.2965 0.7423 54696TIP3 H274152 3.338 4.759 13.305 0.8591 0.5810 0.8715 54697TIP3 OH274153 10.228 1.975 12.403 -0.1681 0.3609 -0.5168 54697TIP3 H174154 10.226 1.915 12.477 -2.8534 -0.3350 -1.0547 54697TIP3 H274155 10.261 1.922 12.330 0.9107 0.5896 -0.2079 54698TIP3 OH274156 5.946 6.377 14.654 0.7998 -0.2361 0.6177 54698TIP3 H174157 5.901 6.410 14.731 0.8735 -0.2508 0.6674 54698TIP3 H274158 5.976 6.290 14.680 -1.4925 -1.3866 -0.2906 54699TIP3 OH274159 8.272 1.301 10.310 0.2329 -0.4803 0.3640 54699TIP3 H174160 8.203 1.271 10.370 -2.0774 -0.9398 -2.2793 54699TIP3 H274161 8.332 1.228 10.304 -0.7918 -1.3491 0.3634 54700TIP3 OH274162 4.061 5.367 8.910 0.1273 0.0727 -0.3954 54700TIP3 H174163 3.988 5.421 8.879 -0.3203 0.0418 0.5813 54700TIP3 H274164 4.027 5.324 8.988 0.1390 -2.3892 -1.6562 54701TIP3 OH274165 1.288 6.066 14.542 0.4237 -0.2743 -0.1302 54701TIP3 H174166 1.314 6.125 14.613 -1.1409 1.3013 -0.7652 54701TIP3 H274167 1.225 6.006 14.582 -0.2336 0.4223 -0.0840 54702TIP3 OH274168 7.913 10.187 13.037 -0.5033 -0.2370 0.6442 54702TIP3 H174169 7.850 10.245 12.994 -0.1065 0.2568 0.7225 54702TIP3 H274170 7.973 10.161 12.967 0.1378 0.5601 0.8871 54703TIP3 OH274171 8.863 5.247 8.964 -0.1945 -0.1552 0.3404 54703TIP3 H174172 8.886 5.213 9.050 -0.2936 0.0027 0.4297 54703TIP3 H274173 8.932 5.215 8.906 -0.7733 -1.2972 0.2427 54704TIP3 OH274174 0.755 7.571 8.974 -0.2076 0.3724 0.2542 54704TIP3 H174175 0.668 7.610 8.982 0.5407 2.1352 0.2891 54704TIP3 H274176 0.801 7.597 9.054 0.5932 0.1170 -0.1062 54705TIP3 OH274177 2.002 6.882 8.462 -0.0485 0.0613 -0.4390 54705TIP3 H174178 2.030 6.854 8.375 0.2560 0.2362 -0.4016 54705TIP3 H274179 2.084 6.905 8.507 -0.0356 -1.6498 0.4854 54706TIP3 OH274180 0.600 2.740 8.713 -0.1782 -0.2127 -0.3619 54706TIP3 H174181 0.516 2.752 8.669 -0.2194 -0.6838 -0.4161 54706TIP3 H274182 0.578 2.690 8.792 -0.1971 1.1596 0.5242 54707TIP3 OH274183 0.958 8.007 10.466 -0.2450 -0.0004 -0.5791 54707TIP3 H174184 0.866 7.998 10.440 -0.1051 -2.4776 -0.4288 54707TIP3 H274185 0.954 8.056 10.549 -1.2662 1.2267 -1.3060 54708TIP3 OH274186 2.714 4.823 9.464 -0.6470 0.5826 -0.4966 54708TIP3 H174187 2.636 4.777 9.432 -0.5984 0.7415 -0.8431 54708TIP3 H274188 2.683 4.913 9.479 -1.3017 0.0190 2.1611 54709TIP3 OH274189 8.745 7.619 12.575 0.0113 -0.8380 -0.3155 54709TIP3 H174190 8.820 7.672 12.603 0.3315 -1.3111 -0.2644 54709TIP3 H274191 8.784 7.543 12.533 -0.4540 -0.5675 -1.2644 54710TIP3 OH274192 1.850 3.064 10.973 -0.5235 0.2038 0.3743 54710TIP3 H174193 1.842 3.100 10.885 1.1155 -0.4999 -0.0982 54710TIP3 H274194 1.812 3.132 11.030 -0.1302 1.3958 -0.7336 54711TIP3 OH274195 2.763 0.743 11.859 0.3419 0.5422 -0.2375 54711TIP3 H174196 2.734 0.805 11.926 -0.4097 -2.0458 1.9592 54711TIP3 H274197 2.840 0.700 11.897 1.2117 0.4698 -1.9648 54712TIP3 OH274198 10.030 7.306 10.260 0.0513 -0.3168 0.2392 54712TIP3 H174199 10.072 7.276 10.179 1.6528 0.9536 0.5508 54712TIP3 H274200 9.937 7.294 10.244 0.4444 -2.9063 -0.6313 54713TIP3 OH274201 10.269 4.345 12.289 -0.4831 0.1273 -0.3428 54713TIP3 H174202 10.254 4.321 12.380 1.5544 0.5800 0.1625 54713TIP3 H274203 10.351 4.301 12.266 -0.4901 0.7594 -1.6613 54714TIP3 OH274204 2.599 9.573 8.163 -0.3153 0.0135 0.0458 54714TIP3 H174205 2.563 9.497 8.118 -0.8709 -1.6284 2.9975 54714TIP3 H274206 2.663 9.536 8.224 1.6642 2.2701 -0.4929 54715TIP3 OH274207 6.622 6.300 14.599 0.3232 -0.0869 -0.1405 54715TIP3 H174208 6.652 6.216 14.565 1.6451 1.7293 -4.1396 54715TIP3 H274209 6.671 6.365 14.548 -3.3593 3.1199 -0.0421 54716TIP3 OH274210 9.526 2.521 8.621 0.5346 -0.1710 0.0483 54716TIP3 H174211 9.544 2.483 8.535 -0.4254 -1.7408 0.4886 54716TIP3 H274212 9.479 2.602 8.602 0.2576 -0.5336 -0.9120 54717TIP3 OH274213 11.531 5.324 9.575 0.2119 0.2253 -0.4448 54717TIP3 H174214 11.509 5.300 9.485 0.7943 0.5212 -0.6742 54717TIP3 H274215 11.506 5.416 9.582 -0.0730 0.1321 -0.2191 54718TIP3 OH274216 5.005 8.480 7.848 -0.0934 -0.2849 -0.5324 54718TIP3 H174217 4.961 8.503 7.930 0.1418 -0.1789 -0.4358 54718TIP3 H274218 4.946 8.416 7.807 -0.7445 0.4590 -0.7896 54719TIP3 OH274219 10.689 3.145 9.063 0.0214 -0.0321 -0.0010 54719TIP3 H174220 10.777 3.168 9.034 -0.5745 1.7434 -0.4617 54719TIP3 H274221 10.650 3.227 9.091 -1.2362 -0.9133 0.9610 54720TIP3 OH274222 2.954 10.672 11.145 0.4061 0.2779 -0.4294 54720TIP3 H174223 2.904 10.599 11.109 -0.1965 0.6771 -0.4093 54720TIP3 H274224 2.970 10.730 11.071 -0.9574 1.1693 -0.0583 54721TIP3 OH274225 0.833 8.878 14.695 0.2247 0.1605 -0.4487 54721TIP3 H174226 0.792 8.930 14.627 -0.1320 -0.2304 -0.5321 54721TIP3 H274227 0.830 8.788 14.663 0.1168 -0.0186 0.0485 54722TIP3 OH274228 9.899 7.978 8.836 -0.2448 0.6503 -0.0406 54722TIP3 H174229 9.827 7.982 8.773 0.7232 -0.1928 -1.2326 54722TIP3 H274230 9.921 7.885 8.842 1.5630 1.0196 -0.6534 54723TIP3 OH274231 9.833 3.801 8.581 -0.0479 -0.6053 0.1662 54723TIP3 H174232 9.817 3.790 8.675 0.1537 -1.5173 0.0989 54723TIP3 H274233 9.854 3.894 8.572 0.9438 -0.6996 1.1884 54724TIP3 OH274234 0.336 2.702 10.810 -0.3922 -0.1724 0.5778 54724TIP3 H174235 0.308 2.751 10.733 -2.2972 -2.4919 -0.3386 54724TIP3 H274236 0.263 2.710 10.871 0.6129 0.6685 1.7206 54725TIP3 OH274237 0.905 9.603 11.679 0.0144 0.1568 -0.3041 54725TIP3 H174238 0.838 9.643 11.623 -0.7936 1.4153 1.4615 54725TIP3 H274239 0.872 9.515 11.696 -1.0141 0.6233 0.2187 54726TIP3 OH274240 4.020 7.711 9.238 0.3597 0.0854 -0.5977 54726TIP3 H174241 4.057 7.625 9.259 -0.0555 -0.2779 -1.3510 54726TIP3 H274242 4.060 7.735 9.154 -1.7171 -0.6945 -1.8755 54727TIP3 OH274243 9.886 5.881 10.433 -0.1877 0.1250 0.4329 54727TIP3 H174244 9.883 5.944 10.505 2.4051 0.8730 -0.0016 54727TIP3 H274245 9.821 5.914 10.370 0.9955 2.3761 0.2688 54728TIP3 OH274246 5.768 3.666 8.486 0.2854 -0.2983 0.1980 54728TIP3 H174247 5.734 3.641 8.400 1.0771 1.7811 -0.8028 54728TIP3 H274248 5.805 3.586 8.522 -2.3524 -1.8200 -0.2313 54729TIP3 OH274249 6.324 2.165 7.799 -0.0301 0.0155 0.8676 54729TIP3 H174250 6.370 2.081 7.793 0.4505 0.3394 -0.2611 54729TIP3 H274251 6.391 2.230 7.783 -0.9419 0.4819 -1.4736 54730TIP3 OH274252 8.645 9.331 8.812 0.2429 -0.0928 0.1475 54730TIP3 H174253 8.617 9.243 8.787 -0.9251 0.0918 0.7343 54730TIP3 H274254 8.716 9.317 8.874 0.5220 -0.6020 -0.2772 54731TIP3 OH274255 2.610 9.765 10.356 -0.1383 -0.4735 0.5321 54731TIP3 H174256 2.554 9.723 10.421 -0.6716 -0.1661 0.2832 54731TIP3 H274257 2.690 9.786 10.403 0.1650 -1.8100 0.6428 54732TIP3 OH274258 8.298 7.983 12.869 -0.6799 0.7109 0.1393 54732TIP3 H174259 8.313 7.973 12.963 -0.8682 0.3480 0.1302 54732TIP3 H274260 8.360 7.924 12.828 0.6056 2.1164 -0.0340 54733TIP3 OH274261 3.939 10.527 14.616 -0.0005 0.3372 -0.4191 54733TIP3 H174262 3.932 10.462 14.686 1.7756 1.3888 0.8450 54733TIP3 H274263 3.954 10.610 14.662 1.0849 1.0923 -2.0173 54734TIP3 OH274264 10.866 0.657 9.006 -0.3220 -0.2909 -0.8028 54734TIP3 H174265 10.904 0.578 9.045 -2.8760 -0.7689 0.9596 54734TIP3 H274266 10.866 0.721 9.076 0.5861 0.9258 -1.8695 54735TIP3 OH274267 4.317 1.927 11.878 0.3657 -0.3509 0.2087 54735TIP3 H174268 4.361 2.012 11.887 -1.1247 0.2764 2.4412 54735TIP3 H274269 4.224 1.949 11.875 0.0206 -1.8353 -1.2126 54736TIP3 OH274270 9.582 1.136 14.557 -0.1333 -0.0539 0.4422 54736TIP3 H174271 9.624 1.118 14.641 -0.2466 -0.7775 0.3514 54736TIP3 H274272 9.488 1.139 14.578 -0.0698 1.3268 0.6057 54737TIP3 OH274273 5.810 4.627 13.901 0.2963 0.2233 -0.3693 54737TIP3 H174274 5.778 4.576 13.827 0.7159 -0.3818 -0.1451 54737TIP3 H274275 5.750 4.607 13.972 -0.1183 0.8198 -0.5375 54738TIP3 OH274276 8.506 6.433 11.008 0.5627 -0.0349 0.1595 54738TIP3 H174277 8.436 6.475 11.059 -1.2145 -0.0168 -2.1172 54738TIP3 H274278 8.471 6.348 10.983 -0.0107 1.0563 -3.4259 54739TIP3 OH274279 0.468 6.958 9.403 0.4364 0.7336 0.6003 54739TIP3 H174280 0.456 6.936 9.311 2.8242 1.1619 0.1050 54739TIP3 H274281 0.476 7.053 9.405 -0.1052 0.7766 1.3341 54740TIP3 OH274282 3.551 8.169 11.239 0.5395 -0.3182 -0.3749 54740TIP3 H174283 3.583 8.082 11.215 0.8723 -0.3467 0.1609 54740TIP3 H274284 3.494 8.153 11.315 0.1455 -0.1331 -0.6247 54741TIP3 OH274285 10.618 2.642 8.941 0.2383 0.1660 -0.2222 54741TIP3 H174286 10.629 2.563 8.994 -0.3017 -0.7077 -1.3568 54741TIP3 H274287 10.706 2.661 8.908 0.3468 -0.0464 -0.0601 54742TIP3 OH274288 0.440 10.712 12.937 0.5459 -0.1879 -0.0476 54742TIP3 H174289 0.351 10.681 12.920 0.3385 -0.1560 0.8847 54742TIP3 H274290 0.431 10.807 12.949 0.9583 0.0473 -1.4964 54743TIP3 OH274291 8.032 5.879 13.633 -0.3703 -0.1183 0.1739 54743TIP3 H174292 8.122 5.848 13.648 0.8639 2.7793 -0.4246 54743TIP3 H274293 8.026 5.889 13.538 -0.7014 1.2021 0.3057 54744TIP3 OH274294 9.500 8.056 9.348 0.0090 0.0601 0.0447 54744TIP3 H174295 9.449 8.112 9.290 -0.1960 0.3962 0.5419 54744TIP3 H274296 9.590 8.061 9.313 -0.3802 -0.9635 -1.1526 54745TIP3 OH274297 2.206 0.085 8.483 -0.4340 0.3534 -0.0587 54745TIP3 H174298 2.150 0.110 8.557 0.7604 -0.7732 1.2657 54745TIP3 H274299 2.217 -0.009 8.492 1.2230 0.4663 -0.6066 54746TIP3 OH274300 9.512 3.360 10.741 0.4124 0.5992 -0.2876 54746TIP3 H174301 9.512 3.390 10.650 -0.2456 0.3302 -0.3852 54746TIP3 H274302 9.424 3.323 10.754 0.8419 -0.3005 0.1542 54747TIP3 OH274303 9.515 5.849 13.841 0.6058 -0.2231 0.0329 54747TIP3 H174304 9.504 5.892 13.926 0.6789 -0.8671 0.3811 54747TIP3 H274305 9.610 5.835 13.834 0.5619 -0.5298 0.0320 54748TIP3 OH274306 6.900 7.433 10.049 0.4068 0.9209 0.2247 54748TIP3 H174307 6.903 7.444 10.144 -2.7162 -0.5728 0.6269 54748TIP3 H274308 6.808 7.413 10.030 1.1365 0.0136 -2.9872 54749TIP3 OH274309 10.497 8.437 14.637 -0.1421 0.2849 -0.1280 54749TIP3 H174310 10.512 8.409 14.727 1.4320 1.8570 0.1479 54749TIP3 H274311 10.578 8.416 14.592 -1.4961 -2.0814 -1.6888 54750TIP3 OH274312 6.955 1.743 14.376 0.1339 0.0837 0.4203 54750TIP3 H174313 7.016 1.800 14.423 -1.3792 1.6252 0.5864 54750TIP3 H274314 7.009 1.704 14.307 0.8444 3.3700 -1.0899 54751TIP3 OH274315 2.901 7.234 10.145 0.1421 0.2765 0.0728 54751TIP3 H174316 2.821 7.265 10.103 1.6606 2.4727 -1.4282 54751TIP3 H274317 2.883 7.241 10.239 -1.0107 1.9187 -0.2354 54752TIP3 OH274318 0.505 0.567 10.019 -0.3470 -0.0586 -0.5542 54752TIP3 H174319 0.413 0.585 10.001 -0.7138 -1.0827 0.1845 54752TIP3 H274320 0.534 0.642 10.072 -1.1831 -0.4214 0.4624 54753TIP3 OH274321 2.508 2.641 7.779 0.2045 0.1495 -0.4048 54753TIP3 H174322 2.438 2.699 7.748 -0.5217 1.3380 3.0311 54753TIP3 H274323 2.563 2.628 7.702 -3.7723 -1.0458 -3.4265 54754TIP3 OH274324 8.613 3.796 14.365 0.5800 -0.9117 0.5582 54754TIP3 H174325 8.602 3.718 14.310 0.1651 0.4073 -1.3597 54754TIP3 H274326 8.581 3.770 14.451 1.1650 -3.0637 0.1839 54755TIP3 OH274327 10.591 10.965 8.354 0.7767 0.4193 0.4137 54755TIP3 H174328 10.646 10.905 8.404 -1.2078 -2.2367 -0.3293 54755TIP3 H274329 10.569 10.917 8.274 -0.5468 2.3509 -0.4711 54756TIP3 OH274330 1.852 0.917 7.336 -0.1282 0.4742 0.1911 54756TIP3 H174331 1.910 0.972 7.390 1.3807 -1.5106 0.7091 54756TIP3 H274332 1.825 0.846 7.395 -0.7829 -0.1877 -0.8746 54757TIP3 OH274333 8.794 2.451 9.194 0.3939 -0.0483 -0.1656 54757TIP3 H174334 8.708 2.414 9.215 0.3332 1.4125 2.6739 54757TIP3 H274335 8.777 2.511 9.121 -0.7525 -0.7033 -0.4512 54758TIP3 OH274336 3.751 8.152 14.207 -0.2758 1.0041 0.0117 54758TIP3 H174337 3.841 8.183 14.216 0.2266 -0.2580 -0.4628 54758TIP3 H274338 3.721 8.187 14.123 0.5082 -0.2766 -0.8307 54759TIP3 OH274339 9.127 4.719 11.605 0.5477 0.0075 0.3511 54759TIP3 H174340 9.128 4.812 11.580 3.6207 0.1014 0.3795 54759TIP3 H274341 9.117 4.672 11.522 0.8599 0.3708 0.1030 54760TIP3 OH274342 5.889 3.735 10.666 0.2765 -0.1375 0.2525 54760TIP3 H174343 5.949 3.661 10.660 1.8690 1.1819 -1.4803 54760TIP3 H274344 5.919 3.784 10.743 0.6287 -0.1695 0.1400 54761TIP3 OH274345 1.635 11.524 13.346 0.1438 -0.3032 0.5709 54761TIP3 H174346 1.672 11.551 13.261 0.0039 0.0484 0.6215 54761TIP3 H274347 1.706 11.539 13.408 0.1002 -0.1444 0.5831 54762TIP3 OH274348 3.157 1.102 11.896 0.1213 0.4780 -0.4834 54762TIP3 H174349 3.157 1.076 11.804 -0.7026 -1.4524 0.0269 54762TIP3 H274350 3.248 1.093 11.924 -0.2654 -3.7284 0.0674 54763TIP3 OH274351 7.235 1.171 9.442 -0.4665 0.8723 0.0526 54763TIP3 H174352 7.235 1.239 9.510 0.4452 0.8897 0.0442 54763TIP3 H274353 7.247 1.090 9.490 1.7615 1.0204 -0.1922 54764TIP3 OH274354 8.256 7.633 12.616 -0.1668 -0.0037 0.4328 54764TIP3 H174355 8.199 7.688 12.563 0.8568 0.6992 0.0274 54764TIP3 H274356 8.341 7.635 12.571 0.0050 -1.6052 0.6196 54765TIP3 OH274357 9.736 10.667 14.420 0.5880 -0.5306 0.0170 54765TIP3 H174358 9.812 10.723 14.407 -1.3003 1.8898 -1.4438 54765TIP3 H274359 9.763 10.606 14.489 2.8037 2.2416 1.8665 54766TIP3 OH274360 6.340 4.855 8.184 1.3242 -0.0783 -0.2673 54766TIP3 H174361 6.300 4.805 8.113 1.9180 -0.1711 -0.5419 54766TIP3 H274362 6.434 4.844 8.171 1.4421 0.1655 0.3472 54767TIP3 OH274363 11.087 4.998 10.552 -0.0714 0.2612 0.2841 54767TIP3 H174364 11.028 5.017 10.479 -0.1038 -0.6060 0.0802 54767TIP3 H274365 11.096 5.082 10.597 -1.7754 0.3425 0.5399 54768TIP3 OH274366 0.997 2.102 13.278 0.0321 -0.2229 0.0873 54768TIP3 H174367 1.048 2.156 13.218 -0.0888 0.4161 0.5457 54768TIP3 H274368 1.047 2.021 13.288 1.5568 0.8187 1.3944 54769TIP3 OH274369 0.748 2.477 8.291 0.4072 0.3126 -0.1086 54769TIP3 H174370 0.713 2.505 8.376 -0.5769 0.6640 -0.6084 54769TIP3 H274371 0.740 2.382 8.291 -1.0077 0.4080 -0.3760 54770TIP3 OH274372 0.115 7.534 12.289 -0.1040 -0.2626 -0.0802 54770TIP3 H174373 0.150 7.485 12.364 -1.3388 0.7145 1.2116 54770TIP3 H274374 0.096 7.468 12.223 0.1957 -1.2685 0.8111 54771TIP3 OH274375 1.145 9.868 11.107 -0.2091 -0.5294 0.2922 54771TIP3 H174376 1.235 9.847 11.081 -0.6232 -0.0089 -1.7831 54771TIP3 H274377 1.121 9.941 11.049 -1.7061 -0.1561 1.3456 54772TIP3 OH274378 6.350 8.540 11.654 -0.0838 -0.5040 -0.5236 54772TIP3 H174379 6.336 8.525 11.561 -0.0590 -0.3214 -0.5584 54772TIP3 H274380 6.345 8.453 11.694 -0.0339 -0.5898 -0.7023 54773TIP3 OH274381 6.572 8.384 12.787 0.4315 0.0145 -0.0300 54773TIP3 H174382 6.604 8.469 12.757 0.4429 0.7359 1.8629 54773TIP3 H274383 6.633 8.321 12.748 0.9912 0.9432 -0.7183 54774TIP3 OH274384 0.290 9.418 13.372 0.8850 0.1894 0.0062 54774TIP3 H174385 0.302 9.433 13.279 -1.0274 -0.6612 -0.4167 54774TIP3 H274386 0.367 9.367 13.399 0.6457 -1.0186 -1.4840 54775TIP3 OH274387 2.321 5.103 13.022 0.3521 0.1437 0.0772 54775TIP3 H174388 2.262 5.144 13.086 -1.9069 -0.7120 -1.3267 54775TIP3 H274389 2.301 5.146 12.939 -1.2599 -2.7531 -1.2106 54776TIP3 OH274390 11.175 3.528 11.624 -0.1082 -0.1280 -0.0094 54776TIP3 H174391 11.240 3.516 11.694 1.2011 0.9402 -0.9938 54776TIP3 H274392 11.148 3.619 11.632 1.0054 0.3968 -1.6211 54777TIP3 OH274393 10.166 5.146 10.287 0.2782 0.1132 -0.2155 54777TIP3 H174394 10.252 5.117 10.317 0.7713 2.0836 0.4278 54777TIP3 H274395 10.185 5.207 10.216 -0.6261 0.1659 -0.4252 54778TIP3 OH274396 11.513 10.458 10.270 0.1751 -0.6735 -0.1313 54778TIP3 H174397 11.447 10.423 10.211 1.2659 -2.4002 -0.3940 54778TIP3 H274398 11.573 10.506 10.213 1.6088 -2.9120 -0.6181 54779TIP3 OH274399 7.230 5.862 13.977 0.1793 -0.1466 -0.4413 54779TIP3 H174400 7.292 5.889 14.045 -0.6348 1.4570 -0.2855 54779TIP3 H274401 7.285 5.827 13.907 1.1397 -0.2566 0.3454 54780TIP3 OH274402 3.355 3.184 9.410 -0.5520 0.6379 -0.1684 54780TIP3 H174403 3.382 3.218 9.325 2.2857 0.8640 0.7271 54780TIP3 H274404 3.327 3.262 9.459 0.8523 1.0018 0.1054 54781TIP3 OH274405 8.546 0.981 13.253 -0.2122 -0.0147 -0.5664 54781TIP3 H174406 8.455 1.005 13.273 0.5104 0.6342 2.6242 54781TIP3 H274407 8.590 1.065 13.238 0.4366 0.0065 1.1642 54782TIP3 OH274408 6.082 4.606 10.016 0.2388 -0.1721 0.8114 54782TIP3 H174409 6.155 4.599 10.077 0.4552 -1.4255 0.4443 54782TIP3 H274410 6.111 4.557 9.939 0.9524 3.2669 -1.3113 54783TIP3 OH274411 3.837 5.676 11.918 0.3978 -0.6103 -0.1198 54783TIP3 H174412 3.908 5.726 11.878 1.3245 -0.4111 1.6581 54783TIP3 H274413 3.876 5.590 11.936 0.7626 -0.0303 2.2488 54784TIP3 OH274414 5.835 0.095 14.721 -0.5176 0.4613 0.0497 54784TIP3 H174415 5.891 0.121 14.648 -0.2935 1.5581 0.5968 54784TIP3 H274416 5.890 0.107 14.799 -0.6015 -1.1118 0.3890 54785TIP3 OH274417 10.295 0.442 12.558 -0.2256 -0.1625 -0.4986 54785TIP3 H174418 10.378 0.417 12.517 0.1917 -0.2129 0.3423 54785TIP3 H274419 10.232 0.377 12.527 0.5944 -1.6599 0.7825 54786TIP3 OH274420 4.027 3.388 8.390 -0.2225 0.0733 0.7325 54786TIP3 H174421 4.011 3.450 8.319 -0.7871 -0.6256 0.2363 54786TIP3 H274422 3.947 3.388 8.441 -1.1304 -1.9024 -0.5771 54787TIP3 OH274423 4.956 5.111 13.646 -0.0974 -0.7482 0.1441 54787TIP3 H174424 4.975 5.018 13.632 -0.7970 -0.7688 -0.8040 54787TIP3 H274425 4.971 5.152 13.560 2.0066 0.3657 0.9763 54788TIP3 OH274426 6.780 4.832 9.362 -0.0168 -0.2226 -0.1406 54788TIP3 H174427 6.722 4.888 9.413 0.8442 -0.9870 1.8190 54788TIP3 H274428 6.810 4.887 9.290 0.1455 1.5743 1.2271 54789TIP3 OH274429 5.674 4.703 9.100 -0.2466 -0.3934 -0.1668 54789TIP3 H174430 5.763 4.674 9.082 0.1935 1.1335 -0.5450 54789TIP3 H274431 5.628 4.692 9.017 0.6711 2.5640 -1.1941 54790TIP3 OH274432 0.815 4.929 7.921 -0.2030 0.0713 0.2676 54790TIP3 H174433 0.822 4.920 7.826 1.5961 -1.6362 0.5027 54790TIP3 H274434 0.740 4.987 7.934 -1.8466 -1.3389 -2.1337 54791TIP3 OH274435 4.098 10.480 12.309 0.4944 0.3478 -0.1644 54791TIP3 H174436 4.027 10.486 12.246 1.2039 0.8728 -0.9221 54791TIP3 H274437 4.090 10.559 12.362 0.2148 0.1574 0.0852 54792TIP3 OH274438 2.039 8.081 11.030 -0.6999 -0.1354 0.1602 54792TIP3 H174439 1.988 8.050 10.955 -1.0061 -0.5194 0.5207 54792TIP3 H274440 2.067 8.169 11.006 -2.8217 0.7148 0.5508 54793TIP3 OH274441 9.022 3.207 8.875 -0.1056 0.3168 -0.3873 54793TIP3 H174442 8.955 3.276 8.877 -0.1374 0.2834 1.1131 54793TIP3 H274443 9.105 3.255 8.873 -0.1231 0.4285 0.8309 54794TIP3 OH274444 10.276 2.469 11.704 0.5464 -0.4798 0.1517 54794TIP3 H174445 10.315 2.526 11.769 -0.5218 0.7043 -0.2033 54794TIP3 H274446 10.341 2.464 11.634 0.5363 0.6071 0.0390 54795TIP3 OH274447 9.508 6.527 12.375 -0.2727 0.4325 0.7548 54795TIP3 H174448 9.520 6.534 12.470 0.6837 0.9561 0.6145 54795TIP3 H274449 9.584 6.477 12.346 0.1963 1.4918 0.1076 54796TIP3 OH274450 3.434 8.759 8.587 -0.2108 -0.1193 0.1476 54796TIP3 H174451 3.366 8.695 8.611 -0.5338 0.3472 0.4920 54796TIP3 H274452 3.464 8.730 8.501 -1.3171 0.0421 -0.3080 54797TIP3 OH274453 0.815 7.317 8.700 0.1974 0.0081 0.0099 54797TIP3 H174454 0.746 7.270 8.654 -0.6953 1.2376 0.0153 54797TIP3 H274455 0.892 7.262 8.693 -0.0299 -0.0832 -2.5454 54798TIP3 OH274456 6.835 2.312 13.448 0.0397 -0.2098 -0.3238 54798TIP3 H174457 6.760 2.269 13.406 -0.2853 0.4429 -0.4225 54798TIP3 H274458 6.861 2.251 13.518 -1.4520 0.1666 0.5985 54799TIP3 OH274459 5.614 7.864 9.041 0.2193 0.2856 -0.1165 54799TIP3 H174460 5.613 7.771 9.062 1.3284 0.7821 2.4922 54799TIP3 H274461 5.551 7.903 9.101 -0.9005 1.1540 -1.7991 54800TIP3 OH274462 10.286 2.673 7.339 0.2269 0.8297 0.1936 54800TIP3 H174463 10.200 2.700 7.307 -0.4744 -0.9231 0.5040 54800TIP3 H274464 10.323 2.622 7.267 -0.9644 -2.3346 1.6416 54801TIP3 OH274465 11.085 3.496 8.533 -0.1742 -0.4727 0.7318 54801TIP3 H174466 11.127 3.412 8.549 -1.2572 -1.2372 -0.2497 54801TIP3 H274467 11.069 3.532 8.620 1.3799 -0.7069 1.1429 54802TIP3 OH274468 8.595 0.427 10.879 0.0304 -0.6918 -0.0184 54802TIP3 H174469 8.649 0.441 10.802 -0.6985 -0.5848 -0.5204 54802TIP3 H274470 8.653 0.446 10.953 0.4975 0.0092 -0.5563 54803TIP3 OH274471 0.794 2.372 12.249 -0.1195 0.1807 -0.1907 54803TIP3 H174472 0.746 2.445 12.286 -1.7765 -0.9423 -0.0077 54803TIP3 H274473 0.867 2.358 12.309 -0.7761 0.5995 0.7285 54804TIP3 OH274474 6.478 2.963 13.862 0.3406 0.0449 -0.5448 54804TIP3 H174475 6.488 3.038 13.803 0.2918 0.9723 0.5984 54804TIP3 H274476 6.386 2.965 13.888 0.8659 1.0632 1.3692 54805TIP3 OH274477 7.387 9.196 10.812 0.0885 -0.5493 -0.0892 54805TIP3 H174478 7.303 9.221 10.773 0.0236 2.6027 1.7413 54805TIP3 H274479 7.373 9.204 10.906 2.4717 0.1872 0.2491 54806TIP3 OH274480 3.312 8.285 12.432 -0.1456 0.2013 -0.1415 54806TIP3 H174481 3.318 8.283 12.337 -0.7886 -0.9013 -0.1726 54806TIP3 H274482 3.234 8.339 12.450 -0.6737 -0.5019 -0.2835 54807TIP3 OH274483 7.556 7.559 8.893 -0.2484 -0.7925 -0.4816 54807TIP3 H174484 7.648 7.577 8.876 -0.8330 0.9157 -2.2444 54807TIP3 H274485 7.547 7.566 8.988 1.2287 0.0157 -0.3735 54808TIP3 OH274486 5.648 9.244 10.007 0.4855 0.3642 -0.3568 54808TIP3 H174487 5.724 9.189 9.992 -0.2255 -1.6556 2.5891 54808TIP3 H274488 5.573 9.191 9.979 -0.0455 0.9964 -0.1706 54809TIP3 OH274489 7.880 6.331 9.569 -0.2018 -0.3706 -0.6256 54809TIP3 H174490 7.921 6.264 9.624 -0.3120 -0.8208 -1.0811 54809TIP3 H274491 7.953 6.371 9.522 -0.1482 -0.2500 -0.4412 54810TIP3 OH274492 9.149 9.686 9.335 0.1658 -0.1680 0.7487 54810TIP3 H174493 9.228 9.740 9.341 1.0153 -1.3735 0.8814 54810TIP3 H274494 9.099 9.726 9.263 1.7002 -0.3395 -0.4908 54811TIP3 OH274495 0.505 2.250 8.931 0.1074 -0.5781 0.0465 54811TIP3 H174496 0.484 2.158 8.914 -1.6198 -0.4612 1.2517 54811TIP3 H274497 0.499 2.258 9.026 -0.1865 0.8756 -0.0766 54812TIP3 OH274498 1.688 0.498 8.418 -1.0918 -0.6130 -0.0272 54812TIP3 H174499 1.755 0.462 8.476 -1.2594 0.0771 0.6157 54812TIP3 H274500 1.639 0.421 8.388 -1.3347 -0.9622 1.1810 54813TIP3 OH274501 9.948 10.784 12.119 -0.6988 0.1961 -0.2473 54813TIP3 H174502 9.853 10.788 12.106 -0.7132 2.4489 0.0888 54813TIP3 H274503 9.960 10.784 12.214 -0.3400 -1.8058 -0.2426 54814TIP3 OH274504 0.372 0.583 13.582 -0.0290 0.6230 0.2871 54814TIP3 H174505 0.462 0.599 13.552 -0.1607 -1.1895 -1.2547 54814TIP3 H274506 0.318 0.596 13.505 -0.9260 0.2608 0.8413 54815TIP3 OH274507 3.290 1.712 11.299 -0.1790 -0.1846 -0.0040 54815TIP3 H174508 3.333 1.633 11.267 1.1019 0.8636 -1.0159 54815TIP3 H274509 3.357 1.780 11.291 -1.6586 1.2805 -0.4542 54816TIP3 OH274510 5.673 0.771 12.787 0.0041 0.0624 -0.1726 54816TIP3 H174511 5.635 0.794 12.872 2.7102 0.6732 0.9677 54816TIP3 H274512 5.671 0.675 12.785 -0.6972 0.0643 0.2693 54817TIP3 OH274513 1.683 6.587 8.460 0.1208 -0.1011 0.0267 54817TIP3 H174514 1.706 6.659 8.519 -0.6267 0.3006 -0.1502 54817TIP3 H274515 1.732 6.512 8.492 -1.6848 -0.4018 2.3619 54818TIP3 OH274516 2.138 7.129 14.206 0.0123 0.8580 0.1089 54818TIP3 H174517 2.201 7.078 14.257 0.1079 -1.2537 -1.9720 54818TIP3 H274518 2.071 7.065 14.181 -0.6366 2.0875 -1.4036 54819TIP3 OH274519 3.333 11.261 12.817 -0.3350 -0.3419 0.2153 54819TIP3 H174520 3.279 11.184 12.800 0.8045 -1.8400 2.8560 54819TIP3 H274521 3.311 11.286 12.907 0.5294 1.4330 -0.0149 54820TIP3 OH274522 11.408 11.088 11.703 -0.2569 -0.2933 -0.7187 54820TIP3 H174523 11.465 11.059 11.775 -1.0918 -0.0106 0.0828 54820TIP3 H274524 11.319 11.074 11.736 -0.7066 2.2956 -0.6235 54821TIP3 OH274525 5.252 4.795 9.605 0.1626 0.0693 -0.3372 54821TIP3 H174526 5.234 4.743 9.683 0.7897 -1.2393 -1.0308 54821TIP3 H274527 5.319 4.858 9.634 0.1001 -0.1318 0.2678 54822TIP3 OH274528 8.122 8.110 15.588 0.3704 -0.2480 -0.5732 54822TIP3 H174529 8.170 8.191 15.578 -0.3739 0.1517 -1.0005 54822TIP3 H274530 8.048 8.133 15.645 0.3455 -0.7095 -0.4102 54823TIP3 OH274531 0.040 10.258 9.907 0.4222 0.2291 -0.5370 54823TIP3 H174532 0.023 10.351 9.888 0.9803 0.0682 -1.9380 54823TIP3 H274533 -0.046 10.216 9.896 0.2787 0.4979 -0.4598 54824TIP3 OH274534 4.118 5.596 7.256 -0.0772 -0.6364 0.3117 54824TIP3 H174535 4.087 5.686 7.253 1.7748 0.0383 0.0493 54824TIP3 H274536 4.213 5.604 7.266 0.3149 -2.5227 -1.2269 54825TIP3 OH274537 11.422 9.212 15.077 -0.1600 -0.3930 0.2435 54825TIP3 H174538 11.478 9.284 15.107 -1.2350 0.7094 -0.2818 54825TIP3 H274539 11.371 9.188 15.154 -0.1674 -0.2196 0.2945 54826TIP3 OH274540 3.919 9.320 14.630 0.6219 -0.3246 0.0211 54826TIP3 H174541 3.939 9.393 14.688 2.2303 -0.8709 0.2058 54826TIP3 H274542 3.852 9.354 14.571 -1.5863 0.0485 2.5433 54827TIP3 OH274543 0.227 7.172 14.341 0.0800 -0.2560 0.9593 54827TIP3 H174544 0.229 7.171 14.437 0.6509 0.3551 0.9653 54827TIP3 H274545 0.197 7.085 14.316 -0.7699 -0.1920 1.7076 54828TIP3 OH274546 1.934 3.612 11.430 -0.2726 0.1160 -0.2211 54828TIP3 H174547 1.937 3.689 11.487 -0.1808 -0.5377 0.6751 54828TIP3 H274548 1.881 3.548 11.478 -1.9416 0.2458 -1.7767 54829TIP3 OH274549 8.949 5.957 11.885 -0.1115 -0.2803 -0.4980 54829TIP3 H174550 8.902 5.960 11.802 -0.1558 -0.6830 -0.4875 54829TIP3 H274551 9.034 5.997 11.866 -0.8309 1.4681 -0.2628 54830TIP3 OH274552 8.271 0.674 8.283 0.3650 -0.7141 -0.6508 54830TIP3 H174553 8.219 0.594 8.284 0.9194 -1.0894 -1.0336 54830TIP3 H274554 8.257 0.710 8.195 -1.3053 0.5793 0.0959 54831TIP3 OH274555 11.039 4.408 14.063 0.2284 -0.0540 -0.0265 54831TIP3 H174556 11.062 4.317 14.043 2.5038 0.2267 0.9331 54831TIP3 H274557 11.005 4.443 13.981 -0.8237 -1.7783 -0.3780 54832TIP3 OH274558 5.217 8.484 8.228 0.4187 -0.0349 -0.6876 54832TIP3 H174559 5.154 8.413 8.214 -1.7843 1.7442 -0.4919 54832TIP3 H274560 5.227 8.490 8.323 -0.7131 0.8893 -0.5912 54833TIP3 OH274561 10.514 7.675 9.618 0.1323 0.1769 -0.0954 54833TIP3 H174562 10.485 7.718 9.537 2.7404 0.7959 -0.7705 54833TIP3 H274563 10.460 7.716 9.686 -0.8490 0.9684 -1.2932 54834TIP3 OH274564 7.920 8.364 9.586 -0.3197 -0.1465 0.5922 54834TIP3 H174565 7.836 8.410 9.582 0.5189 1.4015 -0.5391 54834TIP3 H274566 7.905 8.290 9.644 -2.2051 0.6268 1.1530 54835TIP3 OH274567 3.826 8.989 13.135 0.0620 -0.3382 -0.1514 54835TIP3 H174568 3.761 8.926 13.167 -1.0883 0.7145 -0.3343 54835TIP3 H274569 3.859 9.032 13.214 1.3649 -1.5852 0.0431 54836TIP3 OH274570 2.225 5.364 8.415 0.5872 -0.2949 0.3751 54836TIP3 H174571 2.312 5.395 8.440 1.8735 -2.2102 -1.4371 54836TIP3 H274572 2.186 5.437 8.367 1.9569 -0.0460 -0.3983 54837TIP3 OH274573 8.639 11.475 11.288 -0.6405 -0.1891 0.3113 54837TIP3 H174574 8.613 11.398 11.238 -1.4392 0.5161 -0.3934 54837TIP3 H274575 8.733 11.481 11.275 -0.6947 -0.5763 -0.3034 54838TIP3 OH274576 4.199 3.275 9.019 0.3544 -0.0507 -0.4824 54838TIP3 H174577 4.167 3.188 8.993 1.7569 -0.4208 -1.0700 54838TIP3 H274578 4.188 3.329 8.941 1.3714 -0.2519 -0.7775 54839TIP3 OH274579 5.676 3.033 12.732 -0.2516 0.1294 0.1456 54839TIP3 H174580 5.654 2.979 12.808 -0.9895 -0.3264 -0.3778 54839TIP3 H274581 5.771 3.038 12.733 -0.2629 0.7065 1.4929 54840TIP3 OH274582 3.775 3.872 9.980 0.1731 0.2338 -0.6752 54840TIP3 H174583 3.687 3.857 10.013 -0.6589 2.0826 -1.8563 54840TIP3 H274584 3.766 3.869 9.885 1.9645 -2.2430 -0.8728 54841TIP3 OH274585 0.604 9.275 12.111 0.8689 -0.2937 -0.2122 54841TIP3 H174586 0.546 9.213 12.156 0.6595 -0.0303 -0.1182 54841TIP3 H274587 0.634 9.335 12.179 -0.4960 0.9122 -0.6224 54842TIP3 OH274588 8.653 0.378 12.813 0.8083 0.0986 -0.3269 54842TIP3 H174589 8.563 0.407 12.831 1.3213 1.3195 0.4100 54842TIP3 H274590 8.645 0.284 12.797 -0.3754 -0.1595 1.4922 54843TIP3 OH274591 8.461 3.262 13.797 -0.2397 0.2532 0.2254 54843TIP3 H174592 8.503 3.286 13.714 -2.1222 2.3059 -0.2399 54843TIP3 H274593 8.388 3.205 13.770 0.8534 -1.4761 0.8026 54844TIP3 OH274594 7.450 0.651 13.172 -0.7305 -0.5802 -0.7130 54844TIP3 H174595 7.360 0.623 13.155 -0.7208 -0.2490 -1.3265 54844TIP3 H274596 7.484 0.676 13.086 -0.6687 1.1217 -0.2270 54845TIP3 OH274597 9.813 5.871 14.091 0.6066 -0.4034 -0.1170 54845TIP3 H174598 9.790 5.810 14.161 1.3551 -1.6518 -0.9073 54845TIP3 H274599 9.803 5.819 14.011 -0.6439 1.1184 -0.9910 54846TIP3 OH274600 5.908 8.636 12.287 0.5273 -0.0200 -0.1690 54846TIP3 H174601 5.863 8.571 12.342 0.3672 0.0670 -0.1981 54846TIP3 H274602 5.841 8.701 12.267 0.9232 0.6610 0.6503 54847TIP3 OH274603 6.543 2.427 10.413 -0.1790 0.1852 0.3466 54847TIP3 H174604 6.477 2.472 10.466 -1.5630 -0.5081 -0.7282 54847TIP3 H274605 6.549 2.479 10.333 -0.7953 -0.7743 -0.3339 54848TIP3 OH274606 1.954 5.577 10.239 0.2686 -0.5873 -0.4097 54848TIP3 H174607 1.861 5.565 10.223 -0.2275 0.1541 1.5323 54848TIP3 H274608 1.958 5.620 10.325 2.4688 -2.4132 0.5073 54849TIP3 OH274609 8.455 9.796 10.070 -0.3972 0.2161 0.2565 54849TIP3 H174610 8.371 9.842 10.074 0.1254 1.1738 0.5619 54849TIP3 H274611 8.510 9.852 10.015 0.6131 0.5581 1.5735 54850TIP3 OH274612 0.709 2.424 13.238 0.2927 0.1732 -0.3781 54850TIP3 H174613 0.676 2.459 13.155 -1.5386 -0.6570 -0.0331 54850TIP3 H274614 0.767 2.493 13.270 0.7172 0.7004 -2.1208 54851TIP3 OH274615 2.399 2.847 8.852 -0.2516 -0.3036 0.4635 54851TIP3 H174616 2.463 2.918 8.839 -1.0477 0.3536 0.0230 54851TIP3 H274617 2.382 2.848 8.946 2.5310 -2.4242 1.1236 54852TIP3 OH274618 1.915 6.133 10.523 -0.3821 -0.0803 -0.3191 54852TIP3 H174619 1.900 6.227 10.511 0.3128 0.0301 -0.3569 54852TIP3 H274620 2.009 6.126 10.540 -0.6106 -0.6552 0.8106 54853TIP3 OH274621 9.744 1.478 13.774 0.4984 0.1489 -0.0814 54853TIP3 H174622 9.780 1.411 13.831 -3.2195 -0.8146 1.4341 54853TIP3 H274623 9.721 1.550 13.832 -0.5269 0.4469 -0.8147 54854TIP3 OH274624 3.535 3.461 8.408 -0.0537 0.8001 0.1074 54854TIP3 H174625 3.505 3.533 8.464 -0.7823 -0.9518 2.0936 54854TIP3 H274626 3.609 3.497 8.360 0.5657 2.4530 2.1425 54855TIP3 OH274627 0.278 4.600 13.827 0.1045 -0.2684 0.2911 54855TIP3 H174628 0.342 4.554 13.773 3.7032 2.2401 1.9955 54855TIP3 H274629 0.207 4.621 13.767 2.2180 -0.6826 -2.5741 54856TIP3 OH274630 3.210 8.436 11.573 -0.0033 0.1254 -0.0340 54856TIP3 H174631 3.298 8.401 11.590 0.1333 0.4236 -0.1267 54856TIP3 H274632 3.153 8.359 11.577 0.3687 -0.1996 -0.8251 54857TIP3 OH274633 6.250 9.495 13.487 0.5860 0.0125 -0.7995 54857TIP3 H174634 6.292 9.488 13.401 -0.4917 -0.5168 -1.3096 54857TIP3 H274635 6.163 9.455 13.474 0.9021 -1.3473 0.8825 54858TIP3 OH274636 3.987 10.544 8.441 -0.1740 -0.2240 0.3162 54858TIP3 H174637 3.963 10.604 8.370 0.3802 -0.5583 -0.1578 54858TIP3 H274638 3.959 10.590 8.520 0.8887 1.0131 0.0267 54859TIP3 OH274639 5.685 10.671 10.155 -0.0130 0.0644 0.0048 54859TIP3 H174640 5.615 10.674 10.091 0.3097 0.5026 -0.3351 54859TIP3 H274641 5.665 10.741 10.217 0.8061 1.0865 -0.8331 54860TIP3 OH274642 8.699 4.996 10.689 -0.0849 -0.0687 -0.6344 54860TIP3 H174643 8.697 5.090 10.710 3.3107 -0.2252 1.1907 54860TIP3 H274644 8.760 4.959 10.753 -0.3548 -3.3574 -2.0790 54861TIP3 OH274645 4.564 7.770 8.428 -0.7798 0.0664 -0.5285 54861TIP3 H174646 4.608 7.687 8.414 -2.1761 -1.3227 2.3134 54861TIP3 H274647 4.597 7.801 8.513 -4.0626 -0.4045 1.0924 54862TIP3 OH274648 10.037 0.048 12.263 -0.1346 1.0856 -0.2722 54862TIP3 H174649 10.032 -0.025 12.200 0.7291 0.0469 0.8069 54862TIP3 H274650 9.983 0.117 12.224 -1.3015 -0.2599 -1.1698 54863TIP3 OH274651 7.345 6.735 15.122 0.3662 -0.4418 -0.0253 54863TIP3 H174652 7.312 6.661 15.173 0.8560 0.0030 0.9486 54863TIP3 H274653 7.337 6.810 15.180 -3.6842 1.1105 -2.1913 54864TIP3 OH274654 1.260 5.129 12.501 0.2457 -0.4141 0.5639 54864TIP3 H174655 1.225 5.069 12.435 0.8295 0.9382 -1.0490 54864TIP3 H274656 1.188 5.141 12.563 -1.9755 1.5096 -2.0990 54865TIP3 OH274657 9.187 7.711 11.030 -0.1512 0.2787 0.2659 54865TIP3 H174658 9.238 7.632 11.050 -0.1978 0.2198 0.1528 54865TIP3 H274659 9.242 7.759 10.968 -0.2311 0.2180 0.1488 54866TIP3 OH274660 8.248 1.976 11.590 1.4505 -0.0132 -0.2740 54866TIP3 H174661 8.326 2.004 11.543 1.9027 -0.8036 -0.0046 54866TIP3 H274662 8.216 2.056 11.633 2.3331 0.2328 -0.0613 54867TIP3 OH274663 5.079 2.756 14.834 0.9753 0.2513 0.0343 54867TIP3 H174664 5.081 2.753 14.930 -0.5098 -0.1773 0.0746 54867TIP3 H274665 5.077 2.850 14.814 0.6475 0.3398 0.4502 54868TIP3 OH274666 7.018 6.176 13.828 -0.8087 -0.3066 -0.0940 54868TIP3 H174667 7.004 6.089 13.790 -0.2259 0.3580 -1.9289 54868TIP3 H274668 6.946 6.229 13.796 0.3979 0.5991 -1.4257 54869TIP3 OH274669 5.212 6.176 10.043 0.5727 -0.0357 -0.1334 54869TIP3 H174670 5.203 6.081 10.043 0.3542 -0.0367 1.5470 54869TIP3 H274671 5.306 6.191 10.035 0.5989 -0.3742 -0.5183 54870TIP3 OH274672 7.763 5.007 10.937 0.8179 0.5519 0.0441 54870TIP3 H174673 7.753 4.932 10.878 2.1171 -0.1915 0.7093 54870TIP3 H274674 7.694 4.996 11.002 0.4958 0.3849 -0.3236 54871TIP3 OH274675 8.265 6.958 14.185 -0.6010 -0.0390 0.0050 54871TIP3 H174676 8.245 6.880 14.133 -2.2967 -0.8556 1.7672 54871TIP3 H274677 8.188 7.013 14.175 0.1003 0.9023 -0.2843 54872TIP3 OH274678 6.942 7.429 10.568 -0.1873 -0.0214 0.0842 54872TIP3 H174679 6.993 7.353 10.595 0.9236 0.1429 -1.4524 54872TIP3 H274680 6.851 7.405 10.588 0.0302 -2.1506 -1.2141 54873TIP3 OH274681 1.821 2.626 10.303 -0.2488 0.0085 -0.6095 54873TIP3 H174682 1.755 2.571 10.346 0.7511 0.0191 1.0558 54873TIP3 H274683 1.884 2.645 10.373 0.6836 1.2933 -1.7615 54874TIP3 OH274684 10.636 11.221 14.301 0.2700 -0.1925 0.3850 54874TIP3 H174685 10.553 11.194 14.262 -0.1526 -1.5507 2.0658 54874TIP3 H274686 10.614 11.237 14.393 1.6435 0.5950 0.5979 54875TIP3 OH274687 2.778 5.891 12.824 -0.0901 -0.3513 0.4085 54875TIP3 H174688 2.766 5.958 12.756 2.9292 0.0662 0.1813 54875TIP3 H274689 2.765 5.808 12.777 0.2463 -0.0269 -0.2751 54876TIP3 OH274690 5.920 6.939 8.208 -0.2611 -0.4337 0.0651 54876TIP3 H174691 5.941 7.005 8.274 -0.7655 -1.1446 0.9590 54876TIP3 H274692 6.005 6.908 8.176 0.0580 -1.4599 1.7951 54877TIP3 OH274693 5.007 3.187 9.820 0.0314 -0.0001 -0.2897 54877TIP3 H174694 5.040 3.182 9.730 0.0708 0.1509 -0.2856 54877TIP3 H274695 5.086 3.196 9.873 -0.0586 2.1905 -0.4125 54878TIP3 OH274696 10.648 2.150 11.118 -0.5405 0.2705 0.5246 54878TIP3 H174697 10.611 2.200 11.191 -1.9634 0.4837 -0.3143 54878TIP3 H274698 10.650 2.212 11.046 -0.3598 -0.3110 0.0235 54879TIP3 OH274699 2.787 6.100 9.628 -0.3311 0.0224 0.1064 54879TIP3 H174700 2.735 6.019 9.618 -0.7358 0.1584 1.0059 54879TIP3 H274701 2.795 6.134 9.539 -2.4323 0.3707 -0.0142 54880TIP3 OH274702 6.024 10.394 12.630 0.4716 -0.0653 -1.0127 54880TIP3 H174703 6.065 10.462 12.577 0.9263 -0.4104 -1.1068 54880TIP3 H274704 5.983 10.441 12.702 1.0295 0.2869 -0.9188 54881TIP3 OH274705 4.070 10.240 14.401 -0.4696 0.1806 0.3417 54881TIP3 H174706 4.150 10.264 14.448 0.3782 -2.4690 0.3954 54881TIP3 H274707 4.005 10.226 14.470 -0.1928 -0.3313 0.5032 54882TIP3 OH274708 11.415 8.921 8.219 -0.6473 -0.1231 0.1851 54882TIP3 H174709 11.431 8.886 8.131 -0.2717 -0.3062 0.3220 54882TIP3 H274710 11.388 9.012 8.205 -0.7882 -0.2144 -0.1304 54883TIP3 OH274711 0.057 4.648 12.886 -0.4780 -0.3060 0.2216 54883TIP3 H174712 0.120 4.649 12.958 -0.7670 -0.4590 0.4852 54883TIP3 H274713 0.011 4.564 12.897 -0.9684 -0.0405 0.2540 54884TIP3 OH274714 8.520 5.714 13.575 -0.5720 0.4087 0.0364 54884TIP3 H174715 8.576 5.782 13.538 0.5904 -0.4126 0.2086 54884TIP3 H274716 8.550 5.633 13.532 -1.0183 -0.1738 0.8005 54885TIP3 OH274717 2.135 3.683 14.707 0.5360 -0.1869 -0.5409 54885TIP3 H174718 2.072 3.727 14.765 -0.1724 1.7304 -2.6231 54885TIP3 H274719 2.107 3.591 14.707 -1.4459 0.3619 -0.3196 54886TIP3 OH274720 5.272 11.109 13.771 0.6780 -0.0632 -0.2028 54886TIP3 H174721 5.367 11.117 13.758 0.6149 -0.3084 -0.8561 54886TIP3 H274722 5.236 11.106 13.682 -0.1573 2.3211 -0.0167 54887TIP3 OH274723 3.859 4.881 10.134 0.3313 0.1207 -0.1414 54887TIP3 H174724 3.915 4.893 10.057 1.3255 -0.0790 0.5419 54887TIP3 H274725 3.918 4.849 10.202 -0.6647 -0.3226 0.5250 54888TIP3 OH274726 0.059 3.132 13.455 0.5969 -0.7248 -0.1006 54888TIP3 H174727 -0.027 3.130 13.414 -0.2253 0.0728 1.4737 54888TIP3 H274728 0.092 3.220 13.438 -0.6900 0.3885 2.6215 54889TIP3 OH274729 10.333 4.234 8.950 0.3280 0.5020 0.5672 54889TIP3 H174730 10.313 4.142 8.933 0.7546 0.4398 0.3889 54889TIP3 H274731 10.334 4.274 8.863 1.9552 0.2989 0.4686 54890TIP3 OH274732 6.939 0.847 13.954 0.6061 -0.1533 -0.4520 54890TIP3 H174733 6.975 0.890 13.877 -0.5314 1.3481 -0.1850 54890TIP3 H274734 6.948 0.910 14.024 -0.3802 -0.6390 0.1398 54891TIP3 OH274735 11.129 1.904 14.572 0.3278 0.4859 0.5011 54891TIP3 H174736 11.148 1.988 14.529 0.6559 0.4629 0.6029 54891TIP3 H274737 11.190 1.842 14.533 -1.2533 -0.1797 -1.0550 54892TIP3 OH274738 3.870 4.233 13.514 0.0269 0.0368 0.3119 54892TIP3 H174739 3.895 4.283 13.436 -2.8536 -1.6963 -1.9641 54892TIP3 H274740 3.791 4.276 13.547 -0.1655 -0.6502 0.7763 54893TIP3 OH274741 0.259 6.264 10.894 -0.5651 -0.3349 0.3349 54893TIP3 H174742 0.227 6.273 10.984 1.8830 -0.7764 1.3235 54893TIP3 H274743 0.218 6.336 10.847 -1.3141 0.3692 1.9760 54894TIP3 OH274744 8.239 6.386 8.830 0.1060 0.6333 -0.0801 54894TIP3 H174745 8.299 6.313 8.847 -0.6912 0.1671 0.7998 54894TIP3 H274746 8.251 6.445 8.905 -2.4339 -0.7628 1.5594 54895TIP3 OH274747 4.143 1.797 13.579 0.4865 0.4155 -0.7156 54895TIP3 H174748 4.170 1.780 13.669 0.3185 -1.3245 -0.9452 54895TIP3 H274749 4.173 1.886 13.561 0.5734 0.7758 1.0257 54896TIP3 OH274750 2.768 0.765 10.259 0.1687 0.1519 -0.0267 54896TIP3 H174751 2.690 0.714 10.239 1.2268 -1.9602 0.8933 54896TIP3 H274752 2.744 0.816 10.336 -0.8832 1.0231 -0.9015 54897TIP3 OH274753 7.555 8.464 12.142 0.7594 0.4865 0.4910 54897TIP3 H174754 7.635 8.502 12.177 0.0497 1.9847 0.5595 54897TIP3 H274755 7.519 8.531 12.084 0.1351 -0.6082 -0.4318 54898TIP3 OH274756 2.396 8.912 8.927 0.4958 -0.2837 0.0499 54898TIP3 H174757 2.330 8.842 8.920 -2.1445 2.0769 -0.3961 54898TIP3 H274758 2.415 8.935 8.836 0.2785 0.4829 0.1944 54899TIP3 OH274759 0.587 6.974 8.187 -0.1476 -0.1507 -0.0530 54899TIP3 H174760 0.646 6.937 8.121 -1.6876 -1.7490 -0.6181 54899TIP3 H274761 0.510 6.917 8.184 -0.8495 0.6038 2.1397 54900TIP3 OH274762 3.618 10.815 12.628 0.3933 0.3701 -0.0906 54900TIP3 H174763 3.653 10.892 12.585 -1.3301 1.1837 -0.1281 54900TIP3 H274764 3.532 10.802 12.587 0.4174 -1.2362 0.3050 54901TIP3 OH274765 5.217 9.555 11.517 -0.6276 -0.2520 -0.1955 54901TIP3 H174766 5.268 9.634 11.533 -0.5304 0.2063 -2.4418 54901TIP3 H274767 5.283 9.488 11.495 -0.7436 -0.8264 1.1505 54902TIP3 OH274768 8.187 0.548 14.032 0.0262 0.7535 -0.2724 54902TIP3 H174769 8.209 0.600 14.109 0.7586 -2.3301 1.7985 54902TIP3 H274770 8.270 0.533 13.988 -0.0968 0.8485 -0.5418 54903TIP3 OH274771 1.613 4.406 7.616 -0.1888 -0.2177 -0.8238 54903TIP3 H174772 1.574 4.488 7.647 -0.7074 -0.9989 0.6863 54903TIP3 H274773 1.707 4.417 7.629 -0.1403 0.5502 -1.7110 54904TIP3 OH274774 0.598 2.347 10.998 0.1525 -0.4979 0.7481 54904TIP3 H174775 0.544 2.419 11.027 0.2903 -1.0647 2.5200 54904TIP3 H274776 0.621 2.368 10.907 -1.9301 0.3733 0.3889 54905TIP3 OH274777 4.946 5.013 14.734 -0.1018 0.2532 0.3653 54905TIP3 H174778 4.903 4.950 14.676 -1.1761 -0.2527 1.6622 54905TIP3 H274779 4.981 5.080 14.675 -0.0803 -0.8733 -0.9390 54906TIP3 OH274780 4.917 3.119 8.717 -0.2386 0.1639 -0.7626 54906TIP3 H174781 4.890 3.143 8.629 0.8996 -1.1065 -1.4910 54906TIP3 H274782 5.004 3.080 8.706 0.1994 0.5260 0.9973 54907TIP3 OH274783 9.218 1.254 8.822 -0.2119 -0.0073 -0.1106 54907TIP3 H174784 9.232 1.160 8.810 1.8608 0.1967 0.3991 54907TIP3 H274785 9.160 1.259 8.899 -1.7452 -0.8648 -1.1477 54908TIP3 OH274786 6.457 11.556 12.660 -0.0177 0.5446 0.1577 54908TIP3 H174787 6.489 11.506 12.584 -1.5545 -0.8432 0.3597 54908TIP3 H274788 6.533 11.565 12.717 0.8716 0.5553 -0.9852 54909TIP3 OH274789 5.700 10.107 13.588 -0.6978 0.3739 0.0613 54909TIP3 H174790 5.744 10.025 13.612 0.8118 0.8004 -1.0422 54909TIP3 H274791 5.630 10.080 13.528 0.1837 -0.1075 -0.7989 54910TIP3 OH274792 11.513 10.877 10.927 -0.0061 0.0977 0.2286 54910TIP3 H174793 11.516 10.913 11.015 -0.2398 1.0061 -0.1179 54910TIP3 H274794 11.425 10.839 10.919 -0.7367 1.7914 -0.2589 54911TIP3 OH274795 11.289 7.688 10.374 -0.3171 0.0062 -0.8012 54911TIP3 H174796 11.264 7.624 10.307 0.9976 -1.6775 0.2574 54911TIP3 H274797 11.368 7.729 10.340 0.3448 -0.8416 -0.3162 54912TIP3 OH274798 6.338 4.441 13.449 -0.3041 -0.5911 0.5780 54912TIP3 H174799 6.422 4.397 13.439 0.2248 -0.0445 2.2771 54912TIP3 H274800 6.274 4.379 13.414 0.7465 -1.2164 -0.2957 54913TIP3 OH274801 1.864 10.318 12.886 -0.1200 -0.8163 -0.2417 54913TIP3 H174802 1.954 10.350 12.892 -0.2950 -0.6105 1.8623 54913TIP3 H274803 1.818 10.361 12.957 -1.7624 -1.3795 -0.9092 54914TIP3 OH274804 7.191 10.272 6.974 -0.3863 -0.0069 1.1682 54914TIP3 H174805 7.127 10.202 6.973 -0.1767 -0.3211 3.6012 54914TIP3 H274806 7.255 10.245 7.040 0.6615 1.6471 0.8903 54915TIP3 OH274807 10.350 2.962 14.097 -0.0786 -1.0558 0.1246 54915TIP3 H174808 10.328 2.899 14.027 -0.4519 0.2533 -0.9969 54915TIP3 H274809 10.432 2.930 14.134 -0.8256 -2.8130 0.3586 54916TIP3 OH274810 1.363 1.269 13.917 0.0155 -0.1357 0.1698 54916TIP3 H174811 1.393 1.230 13.834 0.0420 -0.5713 0.3809 54916TIP3 H274812 1.423 1.341 13.933 -0.1235 0.0924 -0.3034 54917TIP3 OH274813 1.506 7.178 12.306 0.2960 0.6912 0.1508 54917TIP3 H174814 1.556 7.097 12.314 0.3773 0.7425 0.1682 54917TIP3 H274815 1.428 7.164 12.360 0.8631 1.0523 1.0929 54918TIP3 OH274816 5.603 8.675 12.634 0.5727 0.3224 0.3713 54918TIP3 H174817 5.512 8.699 12.651 0.5305 1.0404 -0.7455 54918TIP3 H274818 5.646 8.758 12.614 1.3661 -0.0687 0.4333 54919TIP3 OH274819 3.658 1.147 8.013 -0.1443 0.3039 0.5403 54919TIP3 H174820 3.643 1.175 8.103 1.5730 -0.3079 1.0635 54919TIP3 H274821 3.710 1.218 7.974 0.7521 -0.2781 0.6398 54920TIP3 OH274822 4.194 3.584 11.506 -0.3723 0.1353 -0.2732 54920TIP3 H174823 4.227 3.673 11.492 0.3083 0.2559 1.7874 54920TIP3 H274824 4.272 3.528 11.494 -0.4451 -0.0270 0.0013 54921TIP3 OH274825 7.588 1.021 13.849 0.0877 -0.0180 0.3029 54921TIP3 H174826 7.661 1.079 13.828 1.7430 -1.4355 1.7597 54921TIP3 H274827 7.557 0.991 13.763 0.2084 1.7378 -0.4098 54922TIP3 OH274828 7.949 5.896 12.407 -0.2268 0.2501 -0.3368 54922TIP3 H174829 7.908 5.875 12.491 0.4264 -0.1698 -0.1118 54922TIP3 H274830 7.966 5.991 12.412 0.2028 0.1542 0.1954 54923TIP3 OH274831 1.874 2.583 11.626 0.3603 -0.2256 0.0196 54923TIP3 H174832 1.910 2.649 11.566 1.3570 -0.8603 -0.1139 54923TIP3 H274833 1.814 2.532 11.572 -1.5384 1.4223 0.4707 54924TIP3 OH274834 9.632 7.105 8.907 0.0070 0.4389 -0.4587 54924TIP3 H174835 9.620 7.055 8.826 0.7787 0.4799 -0.6082 54924TIP3 H274836 9.544 7.112 8.944 -1.0600 3.6383 -3.1547 54925TIP3 OH274837 11.072 2.326 9.878 -0.1930 -0.3601 0.1269 54925TIP3 H174838 11.101 2.235 9.872 -0.7591 -0.5597 0.4147 54925TIP3 H274839 11.072 2.357 9.788 0.8439 -0.3735 0.1036 54926TIP3 OH274840 2.653 0.466 10.423 -0.1903 0.0610 0.7594 54926TIP3 H174841 2.573 0.474 10.475 0.1967 1.8175 1.1620 54926TIP3 H274842 2.630 0.406 10.352 -1.8957 0.5828 0.8206 54927TIP3 OH274843 1.632 0.145 11.148 0.4121 0.2286 -0.4098 54927TIP3 H174844 1.546 0.114 11.176 1.2737 0.2954 2.7685 54927TIP3 H274845 1.665 0.078 11.089 -1.2786 -0.4609 -0.6013 54928TIP3 OH274846 2.114 3.919 12.135 -0.1148 0.5094 -0.3383 54928TIP3 H174847 2.132 3.861 12.061 -0.0598 -0.3149 0.3047 54928TIP3 H274848 2.073 3.996 12.096 0.4505 0.3456 -1.2934 54929TIP3 OH274849 9.853 10.351 14.298 -0.1153 0.3020 0.1761 54929TIP3 H174850 9.855 10.373 14.391 0.0895 2.3220 -0.2595 54929TIP3 H274851 9.941 10.373 14.266 -0.1804 -0.3839 -0.4885 54930TIP3 OH274852 6.927 5.083 13.000 -0.0957 0.1820 0.2279 54930TIP3 H174853 6.926 4.994 12.964 1.9232 1.4282 -3.4439 54930TIP3 H274854 6.996 5.127 12.951 -0.0864 3.4558 2.8767 54931TIP3 OH274855 0.246 10.088 12.352 0.2520 0.0219 -0.7722 54931TIP3 H174856 0.203 10.172 12.335 0.1606 0.2495 0.4910 54931TIP3 H274857 0.174 10.029 12.374 0.4419 0.0124 -0.1598 54932TIP3 OH274858 10.646 5.542 11.192 -0.3605 0.1065 0.1284 54932TIP3 H174859 10.664 5.633 11.169 -1.0436 0.1162 -0.3617 54932TIP3 H274860 10.675 5.491 11.116 2.9530 -0.4167 1.5352 54933TIP3 OH274861 10.711 3.735 10.418 0.2520 0.7142 0.0012 54933TIP3 H174862 10.794 3.783 10.423 1.0781 -0.7377 1.0242 54933TIP3 H274863 10.723 3.675 10.345 2.0054 -2.6682 2.7501 54934TIP3 OH274864 8.736 7.250 9.156 -0.0999 0.3838 0.1822 54934TIP3 H174865 8.711 7.193 9.083 -0.0059 0.7061 -0.1010 54934TIP3 H274866 8.668 7.234 9.222 1.0447 -1.6222 0.9690 54935TIP3 OH274867 1.436 6.925 9.103 0.3267 -0.2585 0.4305 54935TIP3 H174868 1.357 6.965 9.068 0.5475 0.6364 0.9297 54935TIP3 H274869 1.410 6.888 9.188 0.1035 -1.2774 -0.0646 54936TIP3 OH274870 10.183 4.601 12.278 0.2273 -0.4124 -0.4182 54936TIP3 H174871 10.206 4.508 12.268 -0.9768 -0.5979 -1.8930 54936TIP3 H274872 10.264 4.648 12.255 1.1606 -1.0636 1.3485 54937TIP3 OH274873 1.681 4.135 15.019 -0.0803 -0.3390 -0.1867 54937TIP3 H174874 1.727 4.052 15.006 0.2827 -0.1301 -0.2420 54937TIP3 H274875 1.591 4.117 14.990 0.3707 -0.2682 -1.6888 54938TIP3 OH274876 3.184 9.589 9.682 0.3941 0.0091 0.2824 54938TIP3 H174877 3.101 9.581 9.728 0.7188 -3.2761 0.5456 54938TIP3 H274878 3.187 9.513 9.624 2.7626 0.5964 -0.4993 54939TIP3 OH274879 9.663 9.558 11.425 0.1876 0.0295 -0.0639 54939TIP3 H174880 9.616 9.612 11.489 1.2952 -0.7985 1.5144 54939TIP3 H274881 9.660 9.469 11.462 1.7035 -0.2899 -0.6446 54940TIP3 OH274882 8.624 6.765 11.322 -0.4005 0.3601 -0.5962 54940TIP3 H174883 8.553 6.827 11.312 0.0381 0.9542 -0.0778 54940TIP3 H274884 8.629 6.749 11.416 -2.0920 -2.3431 -0.8357 54941TIP3 OH274885 0.319 2.521 9.662 0.2310 -0.1148 -0.7307 54941TIP3 H174886 0.406 2.513 9.701 -0.2020 -1.0136 0.0994 54941TIP3 H274887 0.308 2.441 9.611 -0.5774 -0.5915 0.1702 54942TIP3 OH274888 4.713 2.758 13.626 0.1798 0.2586 -0.4854 54942TIP3 H174889 4.790 2.702 13.622 0.4131 0.1030 2.8477 54942TIP3 H274890 4.640 2.698 13.641 -0.4509 0.5128 -2.2940 54943TIP3 OH274891 7.344 11.040 8.508 -0.3595 0.1789 0.3018 54943TIP3 H174892 7.336 10.999 8.422 -1.2842 0.2198 0.3592 54943TIP3 H274893 7.412 11.107 8.497 -1.3227 1.0138 -0.7174 54944TIP3 OH274894 11.166 2.365 13.944 -0.4527 0.4331 -0.2918 54944TIP3 H174895 11.157 2.359 13.849 -1.6510 0.3554 -0.1825 54944TIP3 H274896 11.172 2.459 13.961 2.5049 0.4244 -0.6337 54945TIP3 OH274897 9.410 0.083 13.947 -0.1925 0.0797 -0.2693 54945TIP3 H174898 9.450 0.109 14.030 0.3003 2.5670 -1.1817 54945TIP3 H274899 9.451 0.000 13.925 2.4152 1.1543 0.2304 54946TIP3 OH274900 3.706 1.569 10.064 -0.2013 -0.1619 0.2181 54946TIP3 H174901 3.770 1.596 10.130 0.6530 1.5775 -1.2260 54946TIP3 H274902 3.705 1.641 10.000 -1.2518 -1.5806 -1.4781 54947TIP3 OH274903 6.573 6.563 10.316 0.1413 -0.0382 0.2660 54947TIP3 H174904 6.513 6.509 10.368 -2.1130 0.1511 -1.9363 54947TIP3 H274905 6.659 6.523 10.329 -0.5876 -1.0044 2.7108 54948TIP3 OH274906 9.059 5.535 13.440 -0.2237 0.0530 0.7658 54948TIP3 H174907 9.154 5.536 13.453 -0.0190 -0.3157 -0.5032 54948TIP3 H274908 9.033 5.447 13.466 0.0012 -0.2885 -0.1121 54949TIP3 OH274909 5.838 2.698 13.564 0.0737 0.2490 -0.1999 54949TIP3 H174910 5.906 2.631 13.556 -1.3070 -1.2692 0.2774 54949TIP3 H274911 5.779 2.664 13.631 -0.8167 1.8379 -0.1364 54950TIP3 OH274912 0.783 7.582 13.192 0.4668 -0.1481 0.0532 54950TIP3 H174913 0.852 7.584 13.259 1.0870 -1.5504 -0.4914 54950TIP3 H274914 0.831 7.572 13.110 -0.3199 0.7920 -0.5326 54951TIP3 OH274915 4.653 1.130 11.128 -0.3765 -0.4142 -0.4542 54951TIP3 H174916 4.582 1.127 11.192 -0.3679 0.7667 -0.3660 54951TIP3 H274917 4.620 1.186 11.058 -0.4214 -1.7707 -1.5592 54952TIP3 OH274918 4.254 0.476 11.909 -0.2172 0.1415 0.2496 54952TIP3 H174919 4.256 0.455 12.003 1.2321 1.8862 0.6578 54952TIP3 H274920 4.343 0.457 11.879 -0.1903 1.2199 -0.3844 54953TIP3 OH274921 2.159 3.483 13.873 0.0767 0.2556 -0.2088 54953TIP3 H174922 2.215 3.485 13.950 2.3216 0.5788 -1.7540 54953TIP3 H274923 2.134 3.574 13.859 1.5591 0.5521 -1.1145 54954TIP3 OH274924 6.046 1.628 9.224 -0.1823 -1.0464 0.2286 54954TIP3 H174925 5.971 1.670 9.266 0.2702 0.9924 -0.8565 54954TIP3 H274926 6.116 1.634 9.290 0.4595 1.9194 -0.5853 54955TIP3 OH274927 4.843 2.487 13.373 0.4949 -0.0015 0.4711 54955TIP3 H174928 4.803 2.569 13.344 -1.1903 -0.8254 0.3180 54955TIP3 H274929 4.916 2.514 13.429 0.1780 1.5931 0.1627 54956TIP3 OH274930 7.172 11.564 14.747 0.1612 -0.0138 -0.5207 54956TIP3 H174931 7.179 11.478 14.706 -0.7698 0.0771 -0.8833 54956TIP3 H274932 7.243 11.615 14.708 1.3410 -0.8826 0.4054 54957TIP3 OH274933 6.324 10.907 8.150 -0.3596 0.0155 -0.0461 54957TIP3 H174934 6.232 10.931 8.163 -0.4964 -0.8635 0.7250 54957TIP3 H274935 6.356 10.886 8.238 1.2715 2.5728 0.0897 54958TIP3 OH274936 10.243 3.480 14.603 0.0463 0.0856 0.4916 54958TIP3 H174937 10.167 3.534 14.581 -0.0646 -0.1989 0.1674 54958TIP3 H274938 10.256 3.494 14.697 0.9614 1.8905 0.1449 54959TIP3 OH274939 5.777 10.234 8.355 0.2453 0.1462 -0.2152 54959TIP3 H174940 5.720 10.267 8.285 -0.1881 1.1205 0.5857 54959TIP3 H274941 5.718 10.211 8.426 0.7708 0.2406 0.2595 54960TIP3 OH274942 9.546 10.058 12.092 0.1849 0.5320 0.1062 54960TIP3 H174943 9.537 9.996 12.020 -2.4153 -0.8055 1.4251 54960TIP3 H274944 9.612 10.018 12.150 0.0096 0.0220 -0.0396 54961TIP3 OH274945 0.918 3.258 15.149 0.1863 -0.2476 -0.1574 54961TIP3 H174946 0.884 3.185 15.201 1.2442 -2.0162 -1.8406 54961TIP3 H274947 1.003 3.277 15.188 -0.8620 1.4949 1.5053 54962TIP3 OH274948 8.960 3.884 11.409 0.3176 0.1449 -0.3340 54962TIP3 H174949 8.910 3.833 11.473 1.4209 -1.0173 -0.3447 54962TIP3 H274950 8.898 3.903 11.339 -0.1158 -1.3194 -0.3767 54963TIP3 OH274951 6.126 6.281 12.694 -0.3228 0.7375 -0.4332 54963TIP3 H174952 6.031 6.275 12.695 -0.2535 -0.8553 0.2475 54963TIP3 H274953 6.145 6.374 12.682 -1.9717 1.6060 2.6216 54964TIP3 OH274954 9.591 1.526 11.200 -0.4142 -0.2433 -0.2295 54964TIP3 H174955 9.543 1.454 11.240 -1.0477 0.3445 0.0947 54964TIP3 H274956 9.527 1.596 11.192 0.6129 0.9421 1.2358 54965TIP3 OH274957 2.579 11.194 12.839 -0.3416 -0.0902 -0.2671 54965TIP3 H174958 2.597 11.110 12.796 0.9385 0.4643 -0.8648 54965TIP3 H274959 2.485 11.209 12.824 0.0905 0.2509 -3.2646 54966TIP3 OH274960 0.455 3.295 10.114 -0.2145 -0.2243 -0.0112 54966TIP3 H174961 0.390 3.277 10.046 -0.3588 1.4499 -0.3462 54966TIP3 H274962 0.453 3.217 10.169 0.2030 -1.8337 -2.1291 54967TIP3 OH274963 5.058 5.565 13.110 0.0257 0.4261 -0.2637 54967TIP3 H174964 5.112 5.598 13.181 -1.1639 -1.3664 1.6015 54967TIP3 H274965 5.088 5.475 13.097 0.6427 0.8961 -2.5432 54968TIP3 OH274966 8.644 7.052 13.408 -0.1592 0.1022 0.5280 54968TIP3 H174967 8.632 7.086 13.319 -1.6469 -1.8006 -0.0706 54968TIP3 H274968 8.586 7.104 13.462 0.1425 0.7392 0.2481 54969TIP3 OH274969 6.831 9.122 9.907 -0.1411 -0.1468 0.2694 54969TIP3 H174970 6.772 9.050 9.931 -1.0751 0.5191 0.0060 54969TIP3 H274971 6.782 9.173 9.843 0.7572 0.3810 -0.0060 54970TIP3 OH274972 4.149 4.354 14.636 -0.0145 -0.0403 0.3315 54970TIP3 H174973 4.167 4.431 14.691 -1.8688 -0.2246 1.2827 54970TIP3 H274974 4.109 4.390 14.557 0.9885 0.0845 -0.1438 54971TIP3 OH274975 6.712 1.709 8.571 -0.5739 0.0805 0.0487 54971TIP3 H174976 6.695 1.786 8.626 -1.5658 -0.7778 0.9938 54971TIP3 H274977 6.670 1.729 8.488 0.5435 1.2057 -0.2756 54972TIP3 OH274978 0.744 1.285 11.671 -0.5203 0.2723 0.2710 54972TIP3 H174979 0.751 1.201 11.625 0.7528 0.3306 0.3026 54972TIP3 H274980 0.833 1.321 11.667 -1.0725 1.6807 0.1459 54973TIP3 OH274981 1.024 10.779 14.477 -0.1804 0.0929 0.0780 54973TIP3 H174982 1.106 10.758 14.432 0.6778 0.3354 1.4581 54973TIP3 H274983 1.033 10.871 14.502 -0.3621 -0.1878 1.2301 54974TIP3 OH274984 1.357 10.686 13.635 -0.2333 0.1975 -0.3645 54974TIP3 H174985 1.426 10.738 13.676 -0.7900 0.8560 -0.2465 54974TIP3 H274986 1.311 10.645 13.708 -0.2114 0.0699 -0.4219 54975TIP3 OH274987 1.322 4.607 9.756 0.0145 -0.0704 -0.0406 54975TIP3 H174988 1.247 4.609 9.816 -0.2518 -2.6295 -0.1707 54975TIP3 H274989 1.285 4.579 9.672 0.6350 1.9431 -1.0308 54976TIP3 OH274990 9.946 2.454 14.204 -0.1815 -0.0459 -0.2433 54976TIP3 H174991 10.026 2.500 14.227 0.5950 -0.9711 -1.0130 54976TIP3 H274992 9.974 2.365 14.184 -1.1537 0.0010 -2.0515 54977TIP3 OH274993 5.435 2.311 12.005 0.7588 0.0502 -0.1967 54977TIP3 H174994 5.410 2.402 11.995 0.3185 0.0558 0.8332 54977TIP3 H274995 5.471 2.305 12.094 0.3159 -0.8721 -0.0626 54978TIP3 OH274996 1.318 1.476 10.828 -0.5506 -0.7207 0.0668 54978TIP3 H174997 1.327 1.559 10.875 -0.9438 0.7628 -2.3542 54978TIP3 H274998 1.249 1.491 10.764 1.6155 -1.7482 -2.7254 54979TIP3 OH274999 5.233 10.278 12.152 -0.2449 0.6608 0.2436 54979TIP3 H175000 5.167 10.210 12.169 -0.0468 0.4418 0.1511 54979TIP3 H275001 5.258 10.265 12.060 2.0770 -1.2182 1.0011 54980TIP3 OH275002 9.632 2.270 11.869 0.3480 0.6652 -0.3055 54980TIP3 H175003 9.700 2.242 11.808 0.0835 -0.3072 -0.1629 54980TIP3 H275004 9.679 2.321 11.935 1.2216 -1.3413 0.6876 54981TIP3 OH275005 0.471 1.068 9.488 0.2117 0.2731 -0.4675 54981TIP3 H175006 0.460 0.977 9.517 -1.1965 0.3411 -0.7357 54981TIP3 H275007 0.400 1.116 9.530 0.6414 1.1753 -0.7336 54982TIP3 OH275008 3.031 1.309 12.739 -0.1832 0.1822 0.2496 54982TIP3 H175009 3.080 1.227 12.739 -0.4894 -0.0051 -0.2689 54982TIP3 H275010 3.041 1.343 12.828 0.5893 -0.0287 0.2461 54983TIP3 OH275011 5.036 1.334 14.889 0.1437 -0.1998 0.0517 54983TIP3 H175012 5.130 1.328 14.871 0.1077 -0.2397 -0.1289 54983TIP3 H275013 5.004 1.245 14.874 0.1692 -0.3122 0.6493 54984TIP3 OH275014 2.368 0.274 8.601 -0.1596 -0.2324 -0.3294 54984TIP3 H175015 2.413 0.208 8.654 -0.8307 -2.0779 -1.8897 54984TIP3 H275016 2.301 0.224 8.553 0.1113 1.3515 -2.5423 54985TIP3 OH275017 11.525 3.787 9.270 -0.0882 -0.1139 0.1786 54985TIP3 H175018 11.596 3.822 9.324 -0.5140 -0.1128 0.7576 54985TIP3 H275019 11.561 3.706 9.233 -0.5974 -1.5633 2.5806 54986TIP3 OH275020 9.669 8.770 12.749 -1.0688 0.4001 0.5451 54986TIP3 H175021 9.687 8.750 12.841 1.1611 -0.4773 -0.0278 54986TIP3 H275022 9.704 8.696 12.701 1.1176 2.4532 -1.2503 54987TIP3 OH275023 8.628 1.324 13.540 0.4235 0.0587 0.2568 54987TIP3 H175024 8.627 1.240 13.493 0.1456 -0.4696 1.1757 54987TIP3 H275025 8.632 1.299 13.632 1.7125 1.0750 0.5048 54988TIP3 OH275026 6.160 5.936 10.612 0.0312 0.2578 -0.2015 54988TIP3 H175027 6.113 5.980 10.683 -0.5791 -0.4042 -0.1786 54988TIP3 H275028 6.135 5.984 10.533 -0.0136 0.4227 -0.0884 54989TIP3 OH275029 9.606 4.564 14.315 0.5826 -0.1023 0.0056 54989TIP3 H175030 9.538 4.631 14.310 0.3455 -0.3563 -0.2017 54989TIP3 H275031 9.682 4.610 14.350 -0.2408 -0.2521 2.1034 54990TIP3 OH275032 6.366 2.524 11.482 0.4729 -0.1981 0.3690 54990TIP3 H175033 6.380 2.574 11.563 0.1864 0.3910 0.0621 54990TIP3 H275034 6.422 2.447 11.492 1.3002 0.4245 0.6417 54991TIP3 OH275035 3.516 6.700 12.685 0.3298 0.2706 -0.7812 54991TIP3 H175036 3.552 6.620 12.646 1.8392 1.7644 -2.6563 54991TIP3 H275037 3.592 6.758 12.694 -0.9740 2.0587 -0.9668 54992TIP3 OH275038 10.026 5.021 13.338 0.1477 -0.3251 -0.2009 54992TIP3 H175039 10.001 4.931 13.317 -0.6005 0.0353 -0.9483 54992TIP3 H275040 10.006 5.070 13.259 -0.2239 0.6352 0.4631 54993TIP3 OH275041 3.097 9.300 13.982 -0.1204 -0.1962 0.4549 54993TIP3 H175042 3.098 9.391 14.013 1.5828 0.5013 -1.4023 54993TIP3 H275043 3.034 9.299 13.910 -0.4732 -0.6209 0.7602 54994TIP3 OH275044 10.842 6.992 10.332 0.4761 -0.4363 -0.1287 54994TIP3 H175045 10.833 6.976 10.426 1.3130 2.1572 0.4893 54994TIP3 H275046 10.932 6.964 10.312 0.6248 -0.1068 0.0705 54995TIP3 OH275047 4.436 6.733 14.161 -0.1471 0.1601 -0.7448 54995TIP3 H175048 4.398 6.719 14.074 -0.4045 -0.1073 -0.5935 54995TIP3 H275049 4.382 6.680 14.219 -0.5926 1.1184 -0.2673 54996TIP3 OH275050 9.560 11.249 13.447 -0.3012 -0.1166 0.0347 54996TIP3 H175051 9.476 11.279 13.480 0.2747 2.2600 -0.5010 54996TIP3 H275052 9.569 11.291 13.362 1.3002 -0.5590 -0.0476 54997TIP3 OH275053 8.940 3.977 9.286 -0.5551 -0.4324 0.5854 54997TIP3 H175054 8.928 3.885 9.308 0.0793 -0.8911 -0.9342 54997TIP3 H275055 8.862 4.020 9.323 -1.6387 -1.8013 -0.0121 54998TIP3 OH275056 4.548 9.971 14.072 -0.2731 0.0962 -1.0435 54998TIP3 H175057 4.613 9.901 14.062 -1.1907 -0.6199 -2.2942 54998TIP3 H275058 4.586 10.045 14.025 1.2639 0.9072 1.3099 54999TIP3 OH275059 0.023 11.040 11.890 0.0312 0.2930 -0.3218 54999TIP3 H175060 0.085 11.091 11.942 -0.3589 -0.0121 0.4556 54999TIP3 H275061 0.076 10.971 11.850 0.0926 -0.3892 0.8996 55000TIP3 OH275062 6.075 10.309 12.213 -0.7965 -0.3231 -0.0778 55000TIP3 H175063 6.147 10.321 12.276 0.3233 -1.1596 -1.1413 55000TIP3 H275064 6.011 10.256 12.260 -0.8784 0.6616 0.9854 55001TIP3 OH275065 0.089 7.951 8.582 -0.5282 -0.4753 0.3491 55001TIP3 H175066 0.102 7.988 8.494 -1.9072 -0.3577 0.1769 55001TIP3 H275067 0.066 7.860 8.567 0.4436 -0.7824 0.6615 55002TIP3 OH275068 6.488 1.903 8.071 -0.1646 -0.3835 0.2315 55002TIP3 H175069 6.425 1.907 7.999 -0.8198 -0.5251 0.7957 55002TIP3 H275070 6.571 1.932 8.032 -0.6710 0.2264 -0.3996 55003TIP3 OH275071 7.272 7.491 8.407 0.2012 0.1761 0.0362 55003TIP3 H175072 7.306 7.480 8.496 -0.4322 -1.8231 0.0821 55003TIP3 H275073 7.236 7.580 8.406 2.8285 1.3774 0.8111 55004TIP3 OH275074 9.938 8.739 8.250 -0.0433 0.3663 -1.0996 55004TIP3 H175075 10.006 8.787 8.202 0.0906 0.5420 -0.7382 55004TIP3 H275076 9.987 8.684 8.312 -0.2490 1.1104 -0.2559 55005TIP3 OH275077 1.233 2.782 13.140 -0.3379 -0.3474 -0.0324 55005TIP3 H175078 1.270 2.712 13.193 -0.3820 -0.6383 -0.3874 55005TIP3 H275079 1.289 2.786 13.062 -0.3358 0.0077 -0.0156 55006TIP3 OH275080 8.932 5.190 9.868 0.2038 -0.0307 0.1378 55006TIP3 H175081 8.886 5.151 9.942 0.5778 -1.4578 -0.3484 55006TIP3 H275082 8.879 5.167 9.791 1.1985 -0.8565 -0.3157 55007TIP3 OH275083 8.594 7.888 8.637 -0.0601 -0.0814 0.3438 55007TIP3 H175084 8.685 7.880 8.667 -0.3675 1.9657 2.0371 55007TIP3 H275085 8.543 7.834 8.698 -0.3550 1.8578 1.9305 55008TIP3 OH275086 2.987 10.967 13.977 0.0905 0.0351 0.0242 55008TIP3 H175087 2.991 10.931 13.889 0.8500 -0.4913 0.2609 55008TIP3 H275088 3.046 10.912 14.028 -1.5119 -0.6474 1.2217 55009TIP3 OH275089 1.804 8.634 11.906 0.2567 0.1070 0.2644 55009TIP3 H175090 1.892 8.642 11.871 0.0767 0.2298 -0.1707 55009TIP3 H275091 1.815 8.587 11.989 0.5244 -1.6078 -0.6889 55010TIP3 OH275092 2.800 10.281 13.882 0.0514 0.0914 -0.3373 55010TIP3 H175093 2.776 10.364 13.841 -0.3351 -0.9691 -2.3952 55010TIP3 H275094 2.729 10.222 13.860 0.9195 -1.1287 0.0289 55011TIP3 OH275095 10.974 6.904 7.730 -0.5961 -0.3968 -0.8314 55011TIP3 H175096 10.960 6.999 7.729 -1.4642 -0.4607 1.2313 55011TIP3 H275097 11.068 6.893 7.719 -0.2299 0.8278 0.7232 55012TIP3 OH275098 8.106 3.426 13.908 0.2666 0.6142 -0.5670 55012TIP3 H175099 8.140 3.342 13.938 0.1895 0.6203 -0.4602 55012TIP3 H275100 8.172 3.490 13.936 -1.2597 1.0435 2.4990 55013TIP3 OH275101 9.723 1.253 11.096 0.3069 0.0377 -0.0229 55013TIP3 H175102 9.810 1.245 11.134 0.3764 -1.1049 -0.3911 55013TIP3 H275103 9.666 1.271 11.171 0.2517 -3.4570 0.9236 55014TIP3 OH275104 11.126 4.496 8.132 0.4609 -0.3121 0.0202 55014TIP3 H175105 11.202 4.534 8.087 1.1159 2.0304 2.8229 55014TIP3 H275106 11.162 4.454 8.210 -0.9190 -1.5424 0.0384 55015TIP3 OH275107 7.934 7.127 13.643 0.0730 -0.0940 0.1020 55015TIP3 H175108 7.891 7.053 13.685 -0.5922 0.2968 0.1184 55015TIP3 H275109 7.878 7.148 13.568 0.7773 -0.2237 -0.4717 55016TIP3 OH275110 4.752 7.007 14.978 0.0633 0.0930 0.5532 55016TIP3 H175111 4.721 6.992 14.888 0.3032 -1.3862 0.6825 55016TIP3 H275112 4.847 6.998 14.973 0.1872 1.2106 0.7554 55017TIP3 OH275113 0.244 7.563 14.512 0.7221 0.0017 -0.2102 55017TIP3 H175114 0.334 7.537 14.491 0.7530 0.0035 -0.0764 55017TIP3 H275115 0.252 7.612 14.594 0.4471 -1.0117 0.4344 55018TIP3 OH275116 11.308 1.725 14.485 0.2627 -0.1192 1.0641 55018TIP3 H175117 11.382 1.709 14.543 1.0708 -0.1769 0.0493 55018TIP3 H275118 11.255 1.645 14.489 1.8936 -1.3644 -0.5321 55019TIP3 OH275119 11.323 6.478 11.011 0.4041 0.4548 0.0857 55019TIP3 H175120 11.236 6.507 11.040 -0.1261 -1.4634 0.5440 55019TIP3 H275121 11.305 6.422 10.935 0.8300 -2.7395 2.1437 55020TIP3 OH275122 7.669 7.079 12.029 0.2712 -0.3170 -0.2691 55020TIP3 H175123 7.627 7.165 12.034 -0.0741 -0.5547 1.3330 55020TIP3 H275124 7.746 7.093 11.974 0.2552 1.0252 0.0193 55021TIP3 OH275125 9.817 4.046 12.244 0.6614 0.2668 -0.1486 55021TIP3 H175126 9.800 3.975 12.182 0.7475 0.1337 -0.0201 55021TIP3 H275127 9.912 4.056 12.243 0.6268 0.5813 -0.3885 55022TIP3 OH275128 10.278 0.547 8.527 0.3142 -0.0691 -0.0221 55022TIP3 H175129 10.322 0.628 8.502 -1.0265 0.3617 -1.0874 55022TIP3 H275130 10.188 0.573 8.546 0.0736 -1.1823 0.4605 55023TIP3 OH275131 5.765 3.688 12.509 0.1177 -0.2679 0.4182 55023TIP3 H175132 5.751 3.782 12.510 0.2517 -0.2472 1.6404 55023TIP3 H275133 5.677 3.650 12.508 0.0586 -0.1338 0.6545 55024TIP3 OH275134 4.156 8.104 10.231 0.4012 -0.0564 -0.1279 55024TIP3 H175135 4.162 8.075 10.322 -0.1595 0.4670 0.0802 55024TIP3 H275136 4.062 8.113 10.215 0.5236 0.5012 -0.5529 55025TIP3 OH275137 6.236 0.344 9.239 0.0175 -0.7057 0.0150 55025TIP3 H175138 6.198 0.373 9.322 0.7599 0.0603 0.1038 55025TIP3 H275139 6.208 0.253 9.230 -2.6567 0.1005 -0.4499 55026TIP3 OH275140 8.131 6.173 14.122 -0.2919 -0.0972 0.4349 55026TIP3 H175141 8.212 6.192 14.169 -0.3931 3.3155 -0.5127 55026TIP3 H275142 8.160 6.137 14.038 0.3043 1.0807 0.1115 55027TIP3 OH275143 3.349 8.511 8.131 0.3141 0.2463 0.1170 55027TIP3 H175144 3.416 8.448 8.104 1.2808 0.5143 1.7566 55027TIP3 H275145 3.266 8.465 8.118 0.8315 -0.3605 -1.2388 55028TIP3 OH275146 6.511 10.466 13.723 -0.7568 -0.4097 -0.2700 55028TIP3 H175147 6.550 10.508 13.647 1.6646 -0.4742 0.8490 55028TIP3 H275148 6.454 10.533 13.761 1.1212 1.0419 0.0831 55029TIP3 OH275149 4.463 3.201 11.937 -0.2695 0.2543 -0.3005 55029TIP3 H175150 4.406 3.214 11.862 -1.3756 0.6400 0.5892 55029TIP3 H275151 4.549 3.232 11.907 -0.5807 -0.0131 -1.5341 55030TIP3 OH275152 0.687 5.734 14.002 -0.3855 -0.4057 -0.0334 55030TIP3 H175153 0.693 5.675 13.926 -2.6518 -0.7903 0.0358 55030TIP3 H275154 0.691 5.675 14.077 4.6359 0.1117 0.4883 55031TIP3 OH275155 0.959 4.657 14.147 -0.5442 0.6846 -0.1634 55031TIP3 H175156 1.047 4.686 14.168 -0.7347 0.9375 0.2855 55031TIP3 H275157 0.903 4.695 14.214 -1.1855 1.6573 -1.2026 55032TIP3 OH275158 8.517 1.746 14.485 -0.1333 -0.0258 -1.0348 55032TIP3 H175159 8.547 1.775 14.398 2.6366 2.3235 0.5097 55032TIP3 H275160 8.492 1.655 14.473 0.9060 -0.0170 -4.1240 55033TIP3 OH275161 10.168 0.040 10.909 -0.8195 -0.2509 0.0140 55033TIP3 H175162 10.115 0.113 10.876 2.5539 1.5081 -2.1960 55033TIP3 H275163 10.138 -0.036 10.859 -2.2139 0.3185 -0.0640 55034TIP3 OH275164 9.613 8.216 15.292 0.1098 -0.3861 0.3993 55034TIP3 H175165 9.555 8.281 15.330 0.6388 0.1314 0.3443 55034TIP3 H275166 9.675 8.194 15.362 -0.9508 -1.9564 0.9084 55035TIP3 OH275167 4.351 4.750 12.927 0.1061 -0.4583 -0.4101 55035TIP3 H175168 4.427 4.805 12.907 -0.7834 1.3267 0.8525 55035TIP3 H275169 4.291 4.765 12.853 -0.2965 0.6483 0.1125 55036TIP3 OH275170 4.714 4.677 8.996 -0.6463 -0.2602 0.1730 55036TIP3 H175171 4.777 4.612 9.030 1.3716 1.4052 -0.1681 55036TIP3 H275172 4.646 4.624 8.954 0.4579 -2.1756 0.6462 55037TIP3 OH275173 6.678 3.176 9.094 -0.3030 0.3481 0.5253 55037TIP3 H175174 6.758 3.166 9.043 -2.0348 -0.2049 -2.3340 55037TIP3 H275175 6.665 3.091 9.135 -0.2513 -0.1101 -0.3759 55038TIP3 OH275176 7.228 8.820 12.688 -0.6086 0.2685 0.1145 55038TIP3 H175177 7.182 8.827 12.604 -1.0882 0.8417 0.4159 55038TIP3 H275178 7.246 8.910 12.713 3.3183 0.0918 -1.3587 55039TIP3 OH275179 0.003 0.169 10.122 -0.4877 -0.4684 0.3763 55039TIP3 H175180 0.086 0.133 10.092 -0.7701 0.2512 -1.4137 55039TIP3 H275181 0.024 0.255 10.157 -0.1749 -1.2552 2.1935 55040TIP3 OH275182 8.311 0.255 10.853 0.0013 0.1122 -0.0953 55040TIP3 H175183 8.287 0.202 10.929 -0.5274 0.7664 0.2048 55040TIP3 H275184 8.407 0.258 10.855 0.0053 -0.2225 0.3041 55041TIP3 OH275185 5.659 9.983 11.894 -0.4392 -0.4300 -0.0006 55041TIP3 H175186 5.718 9.990 11.819 -2.3688 -1.4702 -1.6949 55041TIP3 H275187 5.697 10.042 11.960 0.4343 1.8284 -2.3704 55042TIP3 OH275188 10.876 6.469 8.187 -0.0222 0.2781 0.5853 55042TIP3 H175189 10.954 6.524 8.185 1.1021 -1.2453 -1.1505 55042TIP3 H275190 10.906 6.384 8.220 -0.7900 -0.5114 -0.6461 55043TIP3 OH275191 11.283 9.885 14.564 0.4521 0.8735 -0.2447 55043TIP3 H175192 11.347 9.872 14.634 0.5079 -0.3131 -0.4928 55043TIP3 H275193 11.324 9.846 14.487 0.3958 2.1667 -0.9709 55044TIP3 OH275194 1.816 1.437 10.770 -0.1797 0.6704 -0.1257 55044TIP3 H175195 1.721 1.429 10.759 -0.0385 -0.8383 -0.5005 55044TIP3 H275196 1.852 1.360 10.725 1.1317 0.4371 1.2403 55045TIP3 OH275197 9.571 6.134 10.163 -0.2205 0.2761 -0.4664 55045TIP3 H175198 9.621 6.189 10.102 0.4952 0.5799 0.3763 55045TIP3 H275199 9.540 6.061 10.109 -1.8868 1.8811 -1.8220 55046TIP3 OH275200 5.122 8.469 14.349 -0.5938 0.5303 0.0497 55046TIP3 H175201 5.172 8.535 14.300 -0.1486 -0.1118 -0.3712 55046TIP3 H275202 5.033 8.479 14.316 -0.2888 0.0482 -0.9855 55047TIP3 OH275203 10.994 2.882 8.666 -0.2180 0.1782 -0.0307 55047TIP3 H175204 11.072 2.917 8.709 0.6556 -0.2272 -1.2106 55047TIP3 H275205 10.940 2.959 8.648 1.3587 0.9330 -1.9633 55048TIP3 OH275206 2.278 9.006 14.632 0.1803 -0.2374 0.1910 55048TIP3 H175207 2.310 9.081 14.583 1.6572 -0.3191 0.9861 55048TIP3 H275208 2.265 9.039 14.721 -1.0721 -0.4471 0.1051 55049TIP3 OH275209 9.156 11.164 13.080 -0.0876 0.3245 0.1151 55049TIP3 H175210 9.145 11.252 13.117 -0.1630 0.2473 0.2729 55049TIP3 H275211 9.218 11.120 13.138 -0.2266 0.1952 0.1658 55050TIP3 OH275212 3.610 4.042 11.921 0.1805 -0.0469 0.2242 55050TIP3 H175213 3.683 4.101 11.902 0.4207 -0.2851 0.4092 55050TIP3 H275214 3.537 4.078 11.870 0.9247 -0.9517 -1.5779 55051TIP3 OH275215 6.363 11.495 8.665 -0.4215 -0.1400 -0.2756 55051TIP3 H175216 6.321 11.425 8.715 -1.0761 0.5229 0.1282 55051TIP3 H275217 6.406 11.451 8.592 -0.1336 -1.0449 0.4216 55052TIP3 OH275218 8.617 1.934 8.286 0.1092 0.1211 -0.4669 55052TIP3 H175219 8.643 1.863 8.345 3.1561 0.3234 -1.3975 55052TIP3 H275220 8.531 1.909 8.254 0.8799 -2.9720 -0.4257 55053TIP3 OH275221 11.539 1.716 9.229 -0.1265 -0.1057 -0.1580 55053TIP3 H175222 11.548 1.621 9.221 1.1167 0.1443 -2.5701 55053TIP3 H275223 11.627 1.746 9.252 0.1113 0.6227 -1.9020 55054TIP3 OH275224 3.784 7.358 15.369 0.1123 0.1640 -0.0587 55054TIP3 H175225 3.805 7.285 15.310 0.6056 0.4003 -0.1804 55054TIP3 H275226 3.690 7.370 15.359 -0.2932 -1.5068 1.1711 55055TIP3 OH275227 6.527 4.715 14.765 -0.0526 -0.0530 -0.7817 55055TIP3 H175228 6.578 4.729 14.686 -0.3302 -1.4083 -1.2262 55055TIP3 H275229 6.522 4.620 14.775 -1.3898 0.0553 -0.0384 55056TIP3 OH275230 6.379 4.335 11.935 -0.3482 -0.1921 -0.4202 55056TIP3 H175231 6.439 4.382 11.992 -1.0591 -0.3355 0.4643 55056TIP3 H275232 6.345 4.401 11.874 -0.7707 0.2816 0.3262 55057TIP3 OH275233 7.140 9.959 11.543 0.3875 0.2076 -0.2319 55057TIP3 H175234 7.096 9.879 11.513 -0.4780 -0.1253 1.7489 55057TIP3 H275235 7.232 9.933 11.554 0.2745 -0.2842 -0.4125 55058TIP3 OH275236 2.813 10.244 10.550 0.6164 0.2092 0.2535 55058TIP3 H175237 2.743 10.188 10.583 0.8965 -0.3479 -0.0932 55058TIP3 H275238 2.862 10.189 10.489 0.5887 0.9726 -0.4876 55059TIP3 OH275239 5.924 8.423 7.952 0.1916 0.0264 -0.4918 55059TIP3 H175240 5.886 8.335 7.958 1.0539 -0.3772 -0.7596 55059TIP3 H275241 6.017 8.409 7.968 0.6708 0.5916 -2.5048 55060TIP3 OH275242 1.097 3.937 10.727 -0.0028 0.2063 -0.8860 55060TIP3 H175243 1.054 4.006 10.678 -0.2062 0.4212 -0.4064 55060TIP3 H275244 1.039 3.861 10.719 -0.3343 0.4135 -0.4788 55061TIP3 OH275245 4.461 1.264 12.341 -0.2549 0.2083 0.0018 55061TIP3 H175246 4.388 1.292 12.286 0.8750 0.4768 -1.4162 55061TIP3 H275247 4.539 1.283 12.290 0.7650 -1.5386 0.7880 55062TIP3 OH275248 3.663 8.078 7.400 0.5422 -0.7414 0.3357 55062TIP3 H175249 3.631 7.995 7.365 1.8849 -1.2073 0.1354 55062TIP3 H275250 3.752 8.085 7.366 1.5128 -0.6703 2.7103 55063TIP3 OH275251 0.200 0.218 10.705 0.3452 -0.0162 0.1558 55063TIP3 H175252 0.150 0.231 10.786 0.5016 -0.4092 0.3201 55063TIP3 H275253 0.264 0.289 10.705 -0.3081 0.5781 -0.1322 55064TIP3 OH275254 4.140 7.685 10.735 0.0765 -0.5518 0.4227 55064TIP3 H175255 4.115 7.616 10.796 0.1266 0.1405 1.2378 55064TIP3 H275256 4.194 7.641 10.670 -0.3842 -1.3917 0.5978 55065TIP3 OH275257 3.731 4.101 12.732 -0.3487 0.5175 -0.0712 55065TIP3 H175258 3.798 4.044 12.695 -0.8902 -0.1970 0.0292 55065TIP3 H275259 3.666 4.109 12.662 0.1264 1.7205 -0.4007 55066TIP3 OH275260 2.950 3.976 8.034 0.2149 0.1330 0.1392 55066TIP3 H175261 2.952 4.072 8.041 -1.0900 0.1968 -0.0930 55066TIP3 H275262 2.892 3.949 8.105 0.3234 -0.4603 0.0032 55067TIP3 OH275263 5.661 2.882 11.619 0.1493 0.1155 -0.7294 55067TIP3 H175264 5.590 2.854 11.560 -0.7511 2.7100 -1.0227 55067TIP3 H275265 5.695 2.962 11.578 0.1237 1.4742 1.7352 55068TIP3 OH275266 10.758 0.285 13.613 -0.1722 -0.1661 -0.0166 55068TIP3 H175267 10.807 0.346 13.557 -0.1689 0.5938 0.7752 55068TIP3 H275268 10.757 0.203 13.565 0.3302 0.3075 -0.8610 55069TIP3 OH275269 4.565 8.541 13.490 -0.2873 0.0568 -0.5176 55069TIP3 H175270 4.471 8.556 13.478 -0.5648 -0.6629 0.5962 55069TIP3 H275271 4.575 8.525 13.583 0.8546 -0.4988 -0.7197 55070TIP3 OH275272 10.020 0.690 7.752 0.0917 0.0619 -0.5538 55070TIP3 H175273 10.024 0.732 7.838 0.4893 -0.7425 -0.1696 55070TIP3 H275274 10.003 0.762 7.691 1.4438 0.9042 0.0038 55071TIP3 OH275275 2.649 4.115 12.246 0.2150 0.7512 0.8396 55071TIP3 H175276 2.605 4.085 12.166 1.1131 0.4792 0.4344 55071TIP3 H275277 2.577 4.139 12.305 -0.4675 0.8779 -0.0135 55072TIP3 OH275278 8.398 7.511 10.778 0.6796 -0.2650 -0.3325 55072TIP3 H175279 8.377 7.602 10.800 2.1318 -0.1642 0.8428 55072TIP3 H275280 8.342 7.490 10.704 -2.3258 0.3923 1.6049 55073TIP3 OH275281 0.279 8.805 12.096 -0.3950 0.7185 -0.0678 55073TIP3 H175282 0.223 8.741 12.053 -0.1368 0.8670 -0.6506 55073TIP3 H275283 0.341 8.831 12.028 -0.2750 1.3212 0.2628 55074TIP3 OH275284 8.044 11.539 12.062 -0.1511 -0.1379 -0.2859 55074TIP3 H175285 7.959 11.517 12.100 0.8998 -1.4534 1.4725 55074TIP3 H275286 8.070 11.461 12.015 0.1991 0.1662 -0.6023 55075TIP3 OH275287 1.265 7.066 14.329 -0.2611 -0.5184 0.0966 55075TIP3 H175288 1.350 7.071 14.285 -0.1870 -2.4864 -0.1003 55075TIP3 H275289 1.268 7.135 14.396 1.7218 -0.8898 0.4553 55076TIP3 OH275290 4.615 8.762 14.245 0.0236 -0.4081 -0.6703 55076TIP3 H175291 4.571 8.678 14.257 0.9367 -0.6824 1.2110 55076TIP3 H275292 4.671 8.749 14.168 -0.8505 -1.0474 -1.2173 55077TIP3 OH275293 10.593 5.832 12.121 0.2440 -0.1809 -0.3609 55077TIP3 H175294 10.519 5.791 12.165 0.4972 -1.1889 -0.8420 55077TIP3 H275295 10.556 5.867 12.039 0.4054 -1.2240 -0.8898 55078TIP3 OH275296 9.536 9.225 11.709 -0.3059 0.6266 0.0004 55078TIP3 H175297 9.589 9.263 11.639 -0.0279 -0.0756 -0.1786 55078TIP3 H275298 9.533 9.131 11.689 -1.1614 0.5730 0.3072 55079TIP3 OH275299 2.926 0.811 12.920 0.2431 -0.2927 -0.4849 55079TIP3 H175300 2.838 0.832 12.950 0.3670 1.3281 -1.1391 55079TIP3 H275301 2.937 0.861 12.839 1.9239 -0.0804 -0.1726 55080TIP3 OH275302 10.577 11.183 13.236 -0.4186 0.0964 0.1622 55080TIP3 H175303 10.659 11.134 13.227 -2.1309 -2.9395 -0.4206 55080TIP3 H275304 10.579 11.217 13.325 1.4130 0.0550 0.1791 55081TIP3 OH275305 9.960 5.705 9.959 0.6148 0.0180 0.3681 55081TIP3 H175306 9.936 5.613 9.960 1.2162 -0.1691 -0.7806 55081TIP3 H275307 10.015 5.716 10.036 0.2002 -0.4768 0.7456 55082TIP3 OH275308 7.030 0.851 11.974 -0.1932 0.4505 0.0804 55082TIP3 H175309 7.079 0.903 12.038 0.1142 0.1823 0.0683 55082TIP3 H275310 7.037 0.900 11.893 -1.8433 1.5553 0.5690 55083TIP3 OH275311 1.885 5.621 14.995 0.0802 -0.2819 -0.3025 55083TIP3 H175312 1.930 5.542 14.963 0.0827 0.2147 -1.5797 55083TIP3 H275313 1.794 5.593 15.007 -0.0657 -0.3325 -1.3991 55084TIP3 OH275314 6.984 10.305 13.166 0.3111 0.1730 0.3712 55084TIP3 H175315 7.069 10.337 13.135 1.1788 0.0182 2.4083 55084TIP3 H275316 6.999 10.212 13.184 -0.5461 -0.0505 -0.0235 55085TIP3 OH275317 8.895 0.580 11.447 0.2106 -0.1139 -0.0937 55085TIP3 H175318 8.957 0.651 11.464 1.9764 -1.5811 -0.0418 55085TIP3 H275319 8.844 0.610 11.372 0.6607 1.3343 0.1434 55086TIP3 OH275320 3.825 5.280 10.305 0.2309 0.2064 0.0399 55086TIP3 H175321 3.915 5.290 10.276 0.3443 1.3554 0.7498 55086TIP3 H275322 3.821 5.191 10.340 -0.3387 -2.0520 -4.8020 55087TIP3 OH275323 10.207 3.438 9.711 -0.2714 -0.1446 -0.3333 55087TIP3 H175324 10.137 3.462 9.650 -0.0087 0.5783 -0.3580 55087TIP3 H275325 10.241 3.355 9.676 -0.2627 0.1545 -1.0526 55088TIP3 OH275326 5.276 4.258 9.990 -0.2502 0.2142 0.6034 55088TIP3 H175327 5.304 4.324 9.927 -0.1881 -0.3800 -0.0191 55088TIP3 H275328 5.187 4.235 9.961 -0.3326 0.1474 0.9113 55089TIP3 OH275329 5.464 5.562 14.955 -0.0161 -0.3126 0.1621 55089TIP3 H175330 5.451 5.468 14.968 0.0278 -0.3532 -0.0958 55089TIP3 H275331 5.457 5.575 14.861 -0.0634 -0.0492 0.2008 55090TIP3 OH275332 5.060 3.902 11.437 0.4454 0.3788 -0.0963 55090TIP3 H175333 5.150 3.932 11.422 -0.2493 2.1184 -1.0455 55090TIP3 H275334 5.007 3.981 11.432 -1.3905 -0.8565 -1.6467 55091TIP3 OH275335 0.583 11.441 8.737 0.4766 -0.3186 0.3115 55091TIP3 H175336 0.672 11.426 8.704 0.1309 -3.2060 0.4260 55091TIP3 H275337 0.594 11.452 8.831 0.6325 -2.3645 0.5712 55092TIP3 OH275338 9.816 4.531 9.158 -0.4259 -0.2615 0.5582 55092TIP3 H175339 9.810 4.456 9.217 -0.3487 -0.1726 0.6811 55092TIP3 H275340 9.725 4.561 9.149 -0.4642 -0.4096 0.4566 55093TIP3 OH275341 7.797 1.475 14.355 -0.1913 0.1491 0.6103 55093TIP3 H175342 7.719 1.425 14.377 -0.6605 -0.3214 -1.8477 55093TIP3 H275343 7.846 1.418 14.297 1.9939 0.4805 2.0057 55094TIP3 OH275344 3.666 9.543 14.647 -0.1198 -0.4448 -0.0735 55094TIP3 H175345 3.729 9.532 14.575 0.5096 -0.6678 0.4993 55094TIP3 H275346 3.707 9.608 14.704 -1.5370 1.2343 -0.9170 55095TIP3 OH275347 2.122 8.289 11.914 0.3345 -0.2152 0.5095 55095TIP3 H175348 2.096 8.220 11.853 -0.9834 0.3993 0.3452 55095TIP3 H275349 2.185 8.341 11.865 -1.7356 1.1037 -0.9280 55096TIP3 OH275350 4.024 1.189 14.080 -0.2954 -0.7278 -0.2760 55096TIP3 H175351 4.096 1.178 14.141 -0.5339 -0.0247 0.1377 55096TIP3 H275352 4.065 1.188 13.993 0.6698 2.5583 -0.0070 55097TIP3 OH275353 2.862 8.069 14.331 -0.0115 0.2921 -0.3294 55097TIP3 H175354 2.938 8.091 14.278 -1.0318 -0.7229 -2.3188 55097TIP3 H275355 2.794 8.130 14.302 -0.3625 0.2835 0.4383 55098TIP3 OH275356 1.656 8.011 13.182 -0.0879 -0.1573 0.1458 55098TIP3 H175357 1.741 8.043 13.213 0.2030 0.0458 -0.7985 55098TIP3 H275358 1.621 8.084 13.130 -0.9220 -0.1761 0.6611 55099TIP3 OH275359 4.063 6.282 12.836 0.0767 0.2872 0.3322 55099TIP3 H175360 4.088 6.268 12.927 1.8163 -0.4887 -0.2078 55099TIP3 H275361 4.019 6.201 12.810 -0.6081 0.5916 0.5390 55100TIP3 OH275362 1.929 10.664 13.226 0.5978 0.3792 0.1519 55100TIP3 H175363 2.024 10.656 13.217 0.5675 -1.3107 0.9450 55100TIP3 H275364 1.913 10.649 13.319 -0.5132 -0.1261 -0.1070 55101TIP3 OH275365 7.605 1.241 12.928 0.1656 0.1302 -0.0793 55101TIP3 H175366 7.688 1.203 12.901 -0.1292 0.5921 -1.7627 55101TIP3 H275367 7.564 1.173 12.982 0.5028 -1.1945 -1.4072 55102TIP3 OH275368 0.452 3.938 10.136 -0.3499 -0.2591 0.2692 55102TIP3 H175369 0.435 3.972 10.223 0.7000 0.2807 0.2682 55102TIP3 H275370 0.405 3.854 10.134 -1.6134 0.3958 0.8251 55103TIP3 OH275371 10.033 7.975 8.571 0.1351 0.3760 0.3187 55103TIP3 H175372 10.090 8.048 8.546 0.0038 0.2011 -0.5266 55103TIP3 H275373 9.951 8.017 8.598 0.4134 0.5903 0.8448 55104TIP3 OH275374 4.751 4.465 13.960 0.2849 0.1378 -0.1258 55104TIP3 H175375 4.687 4.527 13.994 0.6733 -0.1545 1.2110 55104TIP3 H275376 4.702 4.411 13.898 -0.7915 -0.1479 0.9475 55105TIP3 OH275377 7.144 1.221 7.892 0.2523 -0.3265 -0.0984 55105TIP3 H175378 7.230 1.230 7.932 2.4348 -0.3857 -4.1592 55105TIP3 H275379 7.131 1.126 7.884 0.2897 -0.3176 -0.2892 55106TIP3 OH275380 8.072 8.231 12.931 0.0424 -0.2868 0.2203 55106TIP3 H175381 8.020 8.155 12.904 0.6022 -0.7797 0.4937 55106TIP3 H275382 8.162 8.199 12.930 0.5540 1.0549 -1.9679 55107TIP3 OH275383 3.081 4.252 11.823 -0.5265 0.6176 -0.6177 55107TIP3 H175384 3.109 4.167 11.790 -1.3097 0.8928 -2.0653 55107TIP3 H275385 3.154 4.282 11.877 0.3451 -0.3543 -1.2147 55108TIP3 OH275386 0.382 2.654 12.583 -0.2177 -0.6191 -0.4014 55108TIP3 H175387 0.317 2.684 12.645 0.1161 -0.0145 -0.3317 55108TIP3 H275388 0.350 2.685 12.498 -1.4665 -2.7617 -0.7749 55109TIP3 OH275389 5.752 1.958 9.381 -0.7653 -0.6026 -0.4031 55109TIP3 H175390 5.776 2.051 9.386 0.2419 -0.9114 0.9949 55109TIP3 H275391 5.769 1.934 9.290 1.9755 -0.1636 -0.0873 55110TIP3 OH275392 0.732 4.714 12.728 0.7938 0.1180 0.3657 55110TIP3 H175393 0.802 4.652 12.709 0.2436 -0.3343 -0.2462 55110TIP3 H275394 0.722 4.711 12.823 -0.0909 -1.7430 0.2711 55111TIP3 OH275395 6.659 6.379 7.989 -0.0328 0.0857 -0.2893 55111TIP3 H175396 6.735 6.391 7.932 -0.0694 0.4162 -0.2739 55111TIP3 H275397 6.635 6.287 7.979 -0.7693 0.4097 -1.7202 55112TIP3 OH275398 9.113 4.838 11.266 0.0477 0.2950 -0.2861 55112TIP3 H175399 9.189 4.781 11.282 0.8571 1.9190 2.0813 55112TIP3 H275400 9.083 4.862 11.353 -1.1082 2.3917 -1.2192 55113TIP3 OH275401 4.547 6.212 10.218 -0.2136 -0.5380 0.0353 55113TIP3 H175402 4.608 6.144 10.191 -1.5207 -1.3534 -0.9234 55113TIP3 H275403 4.535 6.267 10.140 1.6352 1.5065 1.0568 55114TIP3 OH275404 4.009 7.159 12.419 0.2000 0.4704 -0.2610 55114TIP3 H175405 4.047 7.123 12.339 -0.4234 -0.2483 -0.2494 55114TIP3 H275406 4.057 7.240 12.434 0.4361 0.5369 -1.2752 55115TIP3 OH275407 9.332 11.500 9.753 0.0072 0.7632 0.1774 55115TIP3 H175408 9.425 11.485 9.772 -0.3483 0.1133 1.5296 55115TIP3 H275409 9.322 11.471 9.662 0.7088 -1.2383 0.6783 55116TIP3 OH275410 2.145 5.057 10.314 0.3052 0.5646 0.9855 55116TIP3 H175411 2.205 5.128 10.339 3.6732 -1.7286 0.1001 55116TIP3 H275412 2.161 4.988 10.378 -2.0846 0.1171 1.1898 55117TIP3 OH275413 11.509 10.377 8.041 0.3552 0.2595 0.1629 55117TIP3 H175414 11.534 10.377 7.948 1.6131 0.3197 0.4788 55117TIP3 H275415 11.413 10.380 8.040 0.0855 -3.6111 -1.1628 55118TIP3 OH275416 1.232 11.118 8.868 0.1378 -0.1427 0.0658 55118TIP3 H175417 1.259 11.124 8.959 0.1428 0.9464 0.0060 55118TIP3 H275418 1.137 11.109 8.870 0.1525 -0.2737 0.1752 55119TIP3 OH275419 5.236 2.902 9.677 0.2480 -0.0444 0.0419 55119TIP3 H175420 5.231 2.997 9.666 -1.2642 -0.0869 0.1092 55119TIP3 H275421 5.295 2.889 9.751 0.5661 0.8336 -0.0512 55120TIP3 OH275422 7.317 8.396 15.309 -0.2746 0.2659 0.6136 55120TIP3 H175423 7.305 8.342 15.231 -1.2065 -0.4100 1.1989 55120TIP3 H275424 7.391 8.453 15.288 0.1555 -0.6183 -0.3634 55121TIP3 OH275425 1.211 8.266 10.762 -0.3274 0.2101 -0.5276 55121TIP3 H175426 1.236 8.316 10.839 2.7404 -0.3055 -1.0793 55121TIP3 H275427 1.165 8.329 10.706 -1.2039 0.9725 0.9885 55122TIP3 OH275428 4.818 9.268 10.719 -0.3911 0.0988 0.7785 55122TIP3 H175429 4.850 9.301 10.803 1.2305 -0.4100 0.3921 55122TIP3 H275430 4.883 9.202 10.693 -1.4935 -0.5920 -0.3127 55123TIP3 OH275431 8.087 2.188 11.851 0.6431 0.2621 -0.6919 55123TIP3 H175432 8.168 2.154 11.889 -0.2425 -1.4127 -0.2045 55123TIP3 H275433 8.078 2.275 11.890 0.8165 -0.5975 1.3977 55124TIP3 OH275434 9.153 10.510 9.903 0.0424 -0.2569 -0.3057 55124TIP3 H175435 9.148 10.588 9.847 2.8665 0.9864 0.9680 55124TIP3 H275436 9.211 10.450 9.855 1.0392 0.0855 0.4363 55125TIP3 OH275437 3.669 5.829 12.795 -0.2082 -0.1031 0.3704 55125TIP3 H175438 3.647 5.866 12.881 1.4620 2.3287 -0.1505 55125TIP3 H275439 3.586 5.826 12.748 -1.1750 -1.5722 2.0216 55126TIP3 OH275440 0.075 1.428 7.422 -0.1362 -0.1458 -0.0358 55126TIP3 H175441 0.157 1.399 7.461 -0.2577 1.4897 1.5738 55126TIP3 H275442 0.076 1.392 7.333 1.2091 -2.1081 0.7219 55127TIP3 OH275443 4.047 1.319 7.596 0.2278 0.1385 0.3260 55127TIP3 H175444 4.032 1.269 7.516 0.3226 0.9975 -0.2409 55127TIP3 H275445 4.079 1.404 7.566 0.3620 0.4408 1.2823 55128TIP3 OH275446 7.490 4.055 13.798 0.1905 0.2112 0.0376 55128TIP3 H175447 7.569 4.027 13.752 -0.2488 -1.8988 0.4702 55128TIP3 H275448 7.523 4.094 13.879 0.8152 -0.3289 0.0551 55129TIP3 OH275449 6.479 0.831 13.702 0.1259 -0.5214 -0.2955 55129TIP3 H175450 6.570 0.848 13.725 0.4395 -2.4624 0.0127 55129TIP3 H275451 6.430 0.861 13.779 0.3345 1.6604 -0.9348 55130TIP3 OH275452 1.455 10.145 13.934 -0.2980 0.3671 -0.1316 55130TIP3 H175453 1.467 10.240 13.937 1.6419 0.1562 2.9001 55130TIP3 H275454 1.373 10.130 13.980 -0.3457 0.5489 -0.1557 55131TIP3 OH275455 1.927 6.570 14.589 0.0990 -0.6315 0.3096 55131TIP3 H175456 1.983 6.513 14.536 0.7471 -1.2528 1.5972 55131TIP3 H275457 1.862 6.511 14.628 0.7945 -0.5525 1.6801 55132TIP3 OH275458 1.552 6.185 12.777 -0.1695 -0.1257 -0.0829 55132TIP3 H175459 1.541 6.097 12.812 -3.5532 0.7134 1.3830 55132TIP3 H275460 1.507 6.184 12.693 -1.1675 0.4009 0.4204 55133TIP3 OH275461 11.053 10.203 8.244 0.1073 -0.0302 -0.3801 55133TIP3 H175462 10.963 10.179 8.267 0.2078 0.1959 0.2635 55133TIP3 H275463 11.107 10.138 8.289 0.2015 -2.1359 -3.2219 55134TIP3 OH275464 5.999 7.533 7.243 -0.5307 -0.3757 0.2900 55134TIP3 H175465 5.918 7.498 7.280 -1.5547 1.5713 -0.0228 55134TIP3 H275466 6.063 7.524 7.313 -1.6744 0.4495 1.4848 55135TIP3 OH275467 9.709 9.831 12.861 -0.4116 0.2499 -0.4932 55135TIP3 H175468 9.663 9.782 12.793 -0.0641 0.0337 -0.5723 55135TIP3 H275469 9.644 9.841 12.930 -0.2195 -1.1227 -0.0826 55136TIP3 OH275470 5.408 11.457 12.009 -0.2946 -0.5024 -0.2520 55136TIP3 H175471 5.425 11.536 12.061 -2.5489 -0.2770 0.2408 55136TIP3 H275472 5.333 11.415 12.052 -1.3240 -1.0791 -2.4639 55137TIP3 OH275473 2.581 7.490 14.822 0.7746 -0.1138 0.2752 55137TIP3 H175474 2.503 7.455 14.865 1.2623 -0.7263 0.6681 55137TIP3 H275475 2.612 7.558 14.882 1.3305 -0.8193 0.7939 55138TIP3 OH275476 6.689 3.773 11.025 -0.2293 0.1516 0.6323 55138TIP3 H175477 6.729 3.740 11.106 0.3837 -0.3345 0.1485 55138TIP3 H275478 6.732 3.723 10.956 -2.1285 -0.8689 0.1097 55139TIP3 OH275479 9.217 2.005 13.156 0.2080 -0.1024 0.1448 55139TIP3 H175480 9.244 2.003 13.248 1.6026 -0.1172 -0.2433 55139TIP3 H275481 9.126 2.033 13.159 0.5431 0.9873 1.4692 55140TIP3 OH275482 5.405 5.167 10.995 -0.0849 0.2959 -0.5346 55140TIP3 H175483 5.420 5.154 11.089 -1.0252 0.5987 -0.3311 55140TIP3 H275484 5.357 5.089 10.967 0.3006 0.1469 -0.8037 55141TIP3 OH275485 5.958 6.308 10.989 1.1656 -0.4893 0.6248 55141TIP3 H175486 5.996 6.267 11.067 0.0420 -0.8173 1.0134 55141TIP3 H275487 5.864 6.309 11.006 0.4465 -3.6875 -2.1374 55142TIP3 OH275488 0.333 3.472 11.778 -0.1625 -0.1179 0.0700 55142TIP3 H175489 0.341 3.391 11.728 0.5256 -0.0529 0.0668 55142TIP3 H275490 0.322 3.541 11.712 0.2529 -0.0907 0.0292 55143TIP3 OH275491 1.184 6.557 7.673 -0.0505 -0.1725 -0.4434 55143TIP3 H175492 1.173 6.512 7.589 -0.8407 -0.9446 0.0596 55143TIP3 H275493 1.155 6.647 7.656 -2.7519 -0.9443 -0.3893 55144TIP3 OH275494 8.942 4.428 10.417 0.0017 -0.0034 -0.5152 55144TIP3 H175495 9.012 4.490 10.436 -0.1867 0.0269 0.0804 55144TIP3 H275496 8.985 4.358 10.368 0.3173 0.3374 -0.7335 55145TIP3 OH275497 2.335 4.732 8.803 0.3763 0.0860 0.0867 55145TIP3 H175498 2.271 4.665 8.826 -1.3060 1.6281 0.1239 55145TIP3 H275499 2.418 4.685 8.796 -0.8488 -2.0972 -0.5901 55146TIP3 OH275500 5.074 10.845 10.136 0.6266 -0.2545 0.4677 55146TIP3 H175501 5.165 10.845 10.165 0.5019 0.4565 0.8690 55146TIP3 H275502 5.050 10.752 10.134 1.7583 -0.5545 -0.9179 55147TIP3 OH275503 9.225 0.566 10.236 -0.3008 0.0999 -0.7795 55147TIP3 H175504 9.305 0.515 10.244 -0.9533 -0.8356 0.1359 55147TIP3 H275505 9.170 0.535 10.308 -0.6954 2.1932 -0.1133 55148TIP3 OH275506 9.216 10.583 13.948 0.5516 -0.3445 -0.5317 55148TIP3 H175507 9.151 10.517 13.924 -0.5780 0.6391 -0.3000 55148TIP3 H275508 9.274 10.588 13.873 -1.9701 1.5288 -2.5677 55149TIP3 OH275509 3.691 8.699 14.710 -0.0255 0.0781 -0.0157 55149TIP3 H175510 3.732 8.748 14.639 -1.3338 0.4326 -0.5648 55149TIP3 H275511 3.739 8.725 14.789 -1.4462 3.3371 -0.0498 55150TIP3 OH275512 5.303 9.195 13.764 -0.7905 0.2117 0.2462 55150TIP3 H175513 5.337 9.275 13.723 -0.4404 0.6479 1.3546 55150TIP3 H275514 5.366 9.174 13.832 0.6720 -2.6721 -1.8077 55151TIP3 OH275515 8.340 11.515 11.176 0.1293 -0.1862 0.2324 55151TIP3 H175516 8.346 11.491 11.083 -1.4479 -0.2933 0.1242 55151TIP3 H275517 8.420 11.481 11.215 0.7659 -0.2537 -1.0626 55152TIP3 OH275518 1.607 3.999 11.572 -0.7616 0.4568 0.7401 55152TIP3 H175519 1.578 3.999 11.481 -2.3400 0.0578 1.2159 55152TIP3 H275520 1.572 4.081 11.608 0.0818 0.7418 0.9261 55153TIP3 OH275521 2.977 5.295 12.795 0.0021 -0.0251 0.7059 55153TIP3 H175522 3.061 5.253 12.778 0.0690 -0.5245 2.0712 55153TIP3 H275523 2.948 5.328 12.710 0.8357 -1.2199 -0.0712 55154TIP3 OH275524 6.652 6.832 12.051 0.1168 -0.0779 0.8080 55154TIP3 H175525 6.615 6.767 11.991 1.9738 -0.0512 -0.4240 55154TIP3 H275526 6.641 6.915 12.006 1.1409 0.0005 0.7003 55155TIP3 OH275527 7.479 2.105 13.339 -0.0755 -0.3109 0.3329 55155TIP3 H175528 7.434 2.022 13.353 -0.8048 0.2866 1.7433 55155TIP3 H275529 7.572 2.083 13.345 -0.2659 -0.7803 2.5997 55156TIP3 OH275530 1.810 1.550 14.294 -0.0632 -0.4444 0.0983 55156TIP3 H175531 1.720 1.584 14.294 -0.4670 -1.4217 1.3530 55156TIP3 H275532 1.805 1.470 14.243 0.6999 0.8275 -2.0945 55157TIP3 OH275533 6.142 3.009 11.075 -0.1979 -0.0465 -0.4473 55157TIP3 H175534 6.189 3.029 10.994 0.0476 -1.3279 -0.6519 55157TIP3 H275535 6.157 3.085 11.131 0.5164 0.3992 -1.2165 55158TIP3 OH275536 7.140 5.823 12.117 0.2410 0.5011 -0.2085 55158TIP3 H175537 7.048 5.833 12.089 0.1570 -0.8986 -0.4825 55158TIP3 H275538 7.188 5.811 12.035 0.2005 -2.0796 0.0624 55159TIP3 OH275539 5.754 10.293 12.503 -0.1493 -0.3864 -0.7310 55159TIP3 H175540 5.843 10.312 12.532 -0.0828 -2.9135 1.1285 55159TIP3 H275541 5.699 10.321 12.576 -0.6316 -1.0023 -0.8474 55160TIP3 OH275542 3.047 2.902 10.649 0.1358 -0.3653 0.0463 55160TIP3 H175543 3.031 2.833 10.585 -0.5156 -0.7458 0.6077 55160TIP3 H275544 3.011 2.981 10.609 -1.6584 -0.8870 0.5620 55161TIP3 OH275545 3.781 0.696 12.560 0.2626 -0.4499 -0.1514 55161TIP3 H175546 3.738 0.736 12.635 -2.0046 -2.3314 -0.3511 55161TIP3 H275547 3.866 0.668 12.593 -0.7833 -1.4862 1.8529 55162TIP3 OH275548 7.845 5.362 8.317 -0.5433 -0.0660 -0.0410 55162TIP3 H175549 7.805 5.438 8.359 -0.4374 0.2334 -0.4756 55162TIP3 H275550 7.898 5.322 8.387 0.7749 1.2429 -0.2247 55163TIP3 OH275551 3.110 3.448 11.097 0.0247 -0.1031 0.5128 55163TIP3 H175552 3.106 3.371 11.039 0.3594 0.2656 -0.0096 55163TIP3 H275553 3.032 3.440 11.152 -0.8411 0.0449 -0.6576 55164TIP3 OH275554 11.057 5.762 13.351 -0.1990 -0.1859 0.2232 55164TIP3 H175555 10.987 5.815 13.390 0.5152 1.3046 -0.4285 55164TIP3 H275556 11.040 5.765 13.257 0.5388 -0.0725 0.0859 55165TIP3 OH275557 4.968 1.056 9.617 0.4801 0.6304 -0.5090 55165TIP3 H175558 4.943 0.968 9.645 -2.7466 1.6450 0.1854 55165TIP3 H275559 5.038 1.041 9.553 -0.4205 -2.4829 -0.9551 55166TIP3 OH275560 6.498 11.548 11.239 -0.6433 -0.5508 -0.1582 55166TIP3 H175561 6.474 11.497 11.161 0.5957 0.2368 -1.0934 55166TIP3 H275562 6.584 11.516 11.264 -0.4473 0.1261 0.0684 55167TIP3 OH275563 4.290 4.378 12.361 -0.1373 -1.1506 -0.4799 55167TIP3 H175564 4.257 4.468 12.359 -0.4317 -1.2384 0.2302 55167TIP3 H275565 4.345 4.375 12.439 0.4530 -1.3924 -0.8981 55168TIP3 OH275566 10.165 10.461 9.969 0.3445 -0.6538 -0.2996 55168TIP3 H175567 10.251 10.502 9.957 1.0992 -2.0398 0.2142 55168TIP3 H275568 10.115 10.527 10.016 1.2632 0.0032 -0.1954 55169TIP3 OH275569 9.581 3.246 10.987 -0.2121 0.1189 -0.2606 55169TIP3 H175570 9.487 3.240 11.006 -0.0650 1.0108 0.8296 55169TIP3 H275571 9.585 3.299 10.907 -0.6120 0.7449 0.1227 55170TIP3 OH275572 5.218 5.696 13.336 0.1900 0.0008 0.2460 55170TIP3 H175573 5.159 5.660 13.402 -0.0871 -1.0510 -0.5562 55170TIP3 H275574 5.255 5.775 13.377 0.5359 -0.9819 1.8997 55171TIP3 OH275575 5.227 11.241 10.982 -0.1659 0.3503 0.5317 55171TIP3 H175576 5.203 11.261 11.073 3.9600 -1.9917 2.4313 55171TIP3 H275577 5.168 11.170 10.956 -1.2364 0.8722 1.4418 55172TIP3 OH275578 9.022 4.238 11.871 0.1039 0.0828 -0.5898 55172TIP3 H175579 9.068 4.299 11.814 0.8697 0.0309 -0.0509 55172TIP3 H275580 8.988 4.293 11.942 0.4434 -0.0518 -0.3186 55173TIP3 OH275581 8.218 1.620 8.326 -0.0610 -0.0626 0.0662 55173TIP3 H175582 8.189 1.533 8.355 -1.5066 -0.1534 -1.4838 55173TIP3 H275583 8.289 1.602 8.264 -1.8722 -0.3550 -2.0418 55174TIP3 OH275584 6.064 2.767 8.065 -0.0265 0.1105 -0.3846 55174TIP3 H175585 6.109 2.761 8.150 -1.0884 -1.7634 0.1014 55174TIP3 H275586 6.132 2.751 8.000 0.6991 1.0394 0.1307 55175TIP3 OH275587 9.832 3.687 15.333 0.4455 0.3027 0.3931 55175TIP3 H175588 9.790 3.607 15.365 -0.8691 1.1618 0.8730 55175TIP3 H275589 9.869 3.662 15.248 -0.5171 -0.6515 0.2316 55176TIP3 OH275590 10.965 4.885 10.152 0.2307 0.3373 0.2177 55176TIP3 H175591 10.915 4.818 10.104 -1.8242 1.2932 0.9126 55176TIP3 H275592 10.998 4.838 10.229 0.7256 -0.3966 -0.4207 55177TIP3 OH275593 2.859 8.335 14.023 0.0935 -0.0858 0.7785 55177TIP3 H175594 2.809 8.408 14.060 -0.3557 -0.9617 1.9421 55177TIP3 H275595 2.912 8.303 14.096 1.8152 0.3102 -0.2207 55178TIP3 OH275596 2.390 8.293 8.424 -0.0653 -0.1261 0.0424 55178TIP3 H175597 2.470 8.274 8.473 -0.7480 -1.3910 0.7271 55178TIP3 H275598 2.358 8.207 8.396 -2.2752 0.1041 1.5775 55179TIP3 OH275599 3.496 10.308 11.578 0.1359 0.2735 0.8996 55179TIP3 H175600 3.444 10.234 11.549 0.7083 1.0104 -2.4006 55179TIP3 H275601 3.432 10.372 11.608 -0.7515 0.1767 -0.6658 55180TIP3 OH275602 9.227 1.585 8.607 -0.5763 -0.1496 -0.0068 55180TIP3 H175603 9.239 1.624 8.693 1.0838 -0.1822 -0.1956 55180TIP3 H275604 9.282 1.507 8.608 -0.7140 -0.2737 -1.0103 55181TIP3 OH275605 0.158 9.747 8.544 0.2309 -0.0747 -0.1516 55181TIP3 H175606 0.248 9.752 8.510 0.5499 1.9573 0.8302 55181TIP3 H275607 0.160 9.677 8.608 1.0059 -0.3487 -0.4604 55182TIP3 OH275608 5.053 1.658 13.953 -0.2141 0.1947 0.3318 55182TIP3 H175609 5.113 1.589 13.981 1.5942 0.5262 -2.2918 55182TIP3 H275610 5.107 1.737 13.950 -1.4564 1.0806 0.3013 55183TIP3 OH275611 6.103 2.440 11.439 0.0721 0.1484 -0.1552 55183TIP3 H175612 6.139 2.384 11.508 1.1270 0.7129 -0.2238 55183TIP3 H275613 6.175 2.500 11.417 -0.8001 1.0718 -0.5660 55184TIP3 OH275614 10.696 1.497 8.205 -0.3890 0.1437 0.0496 55184TIP3 H175615 10.776 1.545 8.224 0.7451 -1.1610 -1.1593 55184TIP3 H275616 10.720 1.439 8.133 -2.7824 0.6035 -1.1951 55185TIP3 OH275617 8.344 4.497 14.045 -0.0395 -0.2635 0.6267 55185TIP3 H175618 8.264 4.452 14.074 -0.5131 0.2890 0.2043 55185TIP3 H275619 8.317 4.588 14.033 0.3579 -0.2970 -0.6824 55186TIP3 OH275620 11.454 9.456 11.847 -0.1436 0.2801 -0.0103 55186TIP3 H175621 11.409 9.414 11.921 -1.1739 1.5631 0.1363 55186TIP3 H275622 11.439 9.550 11.861 0.5361 0.5974 -1.2977 55187TIP3 OH275623 0.430 5.215 8.166 0.5807 0.9843 -0.1010 55187TIP3 H175624 0.414 5.244 8.076 -0.7330 0.5240 -0.0460 55187TIP3 H275625 0.380 5.276 8.220 0.6316 0.7193 0.2474 55188TIP3 OH275626 5.201 1.717 10.928 -0.1794 -0.4961 -0.2417 55188TIP3 H175627 5.203 1.804 10.968 1.6953 -0.9987 0.8677 55188TIP3 H275628 5.268 1.721 10.860 0.5219 -1.3138 0.3893 55189TIP3 OH275629 1.277 1.987 9.180 0.0337 0.2120 -0.4014 55189TIP3 H175630 1.262 2.072 9.219 -1.3430 -0.2044 0.0401 55189TIP3 H275631 1.349 1.949 9.230 -1.3186 -0.0774 1.4378 55190TIP3 OH275632 1.092 8.054 10.052 0.2019 -0.3057 -0.4916 55190TIP3 H175633 1.126 8.062 9.963 2.0085 0.2365 0.2012 55190TIP3 H275634 1.061 8.142 10.075 -2.7470 -0.9757 -1.4475 55191TIP3 OH275635 4.862 7.282 13.336 -0.0910 0.8830 1.0491 55191TIP3 H175636 4.850 7.311 13.426 -4.0930 -1.1286 1.3674 55191TIP3 H275637 4.791 7.325 13.288 -0.1281 -0.7202 -0.4195 55192TIP3 OH275638 5.312 0.289 12.320 -0.0644 -0.2450 -0.1365 55192TIP3 H175639 5.276 0.376 12.305 0.5704 -0.3540 -2.6582 55192TIP3 H275640 5.389 0.304 12.375 -0.4439 0.6755 0.1575 55193TIP3 OH275641 2.801 11.492 13.677 0.3485 -0.3336 -0.1325 55193TIP3 H175642 2.863 11.479 13.748 0.8623 1.3694 -0.2104 55193TIP3 H275643 2.748 11.567 13.705 -0.5443 -0.6778 -0.8315 55194TIP3 OH275644 10.088 6.202 10.005 0.0471 0.1418 -0.1503 55194TIP3 H175645 10.147 6.249 9.946 -0.8217 1.1195 -0.2644 55194TIP3 H275646 10.112 6.110 9.995 0.1895 0.3269 -1.7305 55195TIP3 OH275647 3.307 2.616 12.855 0.2536 -0.1816 0.6016 55195TIP3 H175648 3.221 2.610 12.895 -0.1482 -0.7117 -0.3327 55195TIP3 H275649 3.299 2.686 12.790 0.5353 -0.2139 0.5305 55196TIP3 OH275650 1.952 3.768 10.948 0.2747 -0.5592 -0.7120 55196TIP3 H175651 2.020 3.721 10.901 0.6404 -0.4213 -0.3224 55196TIP3 H275652 1.926 3.838 10.888 0.8726 -0.2680 -0.6391 55197TIP3 OH275653 1.388 1.910 9.609 -0.1185 -0.1857 0.5388 55197TIP3 H175654 1.465 1.962 9.632 0.0736 1.8943 -3.8140 55197TIP3 H275655 1.417 1.853 9.538 -2.4236 0.2198 -0.8256 55198TIP3 OH275656 1.292 4.692 13.263 0.0418 -0.2167 -0.6095 55198TIP3 H175657 1.342 4.667 13.185 -1.1423 -0.5667 -1.3017 55198TIP3 H275658 1.266 4.783 13.246 0.3850 -0.0619 -0.2944 55199TIP3 OH275659 0.350 3.210 11.038 0.1267 -0.3590 -0.3147 55199TIP3 H175660 0.278 3.211 10.974 1.7250 -0.2473 -2.2115 55199TIP3 H275661 0.410 3.278 11.007 1.5185 -1.1214 0.6243 55200TIP3 OH275662 5.978 4.755 10.323 0.3153 0.2449 0.1718 55200TIP3 H175663 5.903 4.726 10.375 0.2495 -0.3197 -0.2246 55200TIP3 H275664 5.938 4.801 10.248 0.4050 0.9497 0.5503 55201TIP3 OH275665 10.975 2.658 12.999 0.3777 -0.2214 0.2766 55201TIP3 H175666 10.925 2.706 12.932 -0.9030 -1.5621 0.2147 55201TIP3 H275667 11.066 2.685 12.985 -0.0926 0.9142 -0.8018 55202TIP3 OH275668 6.908 7.621 7.915 0.2408 -0.3447 0.3925 55202TIP3 H175669 6.951 7.704 7.935 -0.1812 0.1271 -0.5956 55202TIP3 H275670 6.861 7.598 7.995 0.6258 0.2025 0.7802 55203TIP3 OH275671 10.313 10.381 8.436 0.5611 -0.2065 -0.0509 55203TIP3 H175672 10.376 10.453 8.435 -2.8663 3.2121 1.1315 55203TIP3 H275673 10.293 10.368 8.529 -0.6325 -0.9474 -0.3867 55204TIP3 OH275674 11.344 8.805 9.089 0.9713 0.0832 0.7230 55204TIP3 H175675 11.419 8.838 9.139 0.8029 0.2938 0.8390 55204TIP3 H275676 11.278 8.874 9.096 1.3037 0.5735 -0.6431 55205TIP3 OH275677 6.343 9.569 11.162 0.2638 0.0441 -0.4093 55205TIP3 H175678 6.403 9.494 11.167 1.2294 0.8766 1.5709 55205TIP3 H275679 6.384 9.629 11.100 1.1564 0.2933 0.3921 55206TIP3 OH275680 7.103 8.682 14.732 0.2611 0.3431 -0.7871 55206TIP3 H175681 7.008 8.694 14.728 -0.0699 -0.6179 2.0629 55206TIP3 H275682 7.127 8.652 14.644 -2.2320 -0.4338 -1.2765 55207TIP3 OH275683 10.852 6.188 13.555 -0.2670 -0.0678 0.1083 55207TIP3 H175684 10.821 6.158 13.641 0.3066 -1.2182 -0.0639 55207TIP3 H275685 10.771 6.206 13.506 -0.6333 -0.7817 0.4263 55208TIP3 OH275686 8.620 4.450 11.379 0.3933 0.2491 0.2142 55208TIP3 H175687 8.600 4.379 11.319 2.8372 -0.6078 0.2762 55208TIP3 H275688 8.648 4.407 11.459 2.1892 1.2054 0.1631 55209TIP3 OH275689 6.922 9.964 13.809 0.8196 -0.1327 -0.0093 55209TIP3 H175690 6.945 10.050 13.774 0.0023 -0.0383 -0.3172 55209TIP3 H275691 7.003 9.933 13.850 0.9787 1.0126 0.5989 55210TIP3 OH275692 5.798 4.111 13.312 -0.0892 -0.0881 0.4834 55210TIP3 H175693 5.802 4.015 13.308 1.6522 -0.0168 -0.0539 55210TIP3 H275694 5.749 4.136 13.234 -0.3501 -0.5310 0.5000 55211TIP3 OH275695 3.496 3.990 14.486 0.3802 0.3525 0.1981 55211TIP3 H175696 3.427 3.937 14.524 0.5604 -0.2553 -0.3135 55211TIP3 H275697 3.544 4.025 14.561 1.0327 -1.2298 0.5401 55212TIP3 OH275698 0.723 4.001 12.480 0.9279 -0.2131 0.0099 55212TIP3 H175699 0.781 4.047 12.541 1.9346 -2.0539 0.5198 55212TIP3 H275700 0.774 3.993 12.400 0.7068 -0.3178 -0.1215 55213TIP3 OH275701 4.046 0.899 11.970 -0.5125 0.4156 -0.1736 55213TIP3 H175702 3.990 0.953 12.026 0.7678 2.5613 -0.8289 55213TIP3 H275703 4.060 0.953 11.892 -0.4238 -1.5589 -1.5947 55214TIP3 OH275704 8.291 3.760 11.658 -0.6097 -0.1052 -0.4678 55214TIP3 H175705 8.270 3.761 11.751 -0.6947 -0.1113 -0.4863 55214TIP3 H275706 8.296 3.852 11.633 0.1126 -0.0978 -0.3053 55215TIP3 OH275707 10.422 5.012 14.431 0.0692 -0.3636 0.4120 55215TIP3 H175708 10.382 5.042 14.512 0.7981 -2.8380 1.7677 55215TIP3 H275709 10.505 5.061 14.426 -0.9163 1.3609 -0.0211 55216TIP3 OH275710 9.972 3.207 9.786 -0.4862 0.1232 -0.2317 55216TIP3 H175711 10.003 3.206 9.695 -0.9917 -0.4403 -0.4078 55216TIP3 H275712 10.043 3.247 9.836 -0.3430 0.7506 -0.9262 55217TIP3 OH275713 9.045 11.402 15.825 0.2459 0.0271 0.0666 55217TIP3 H175714 9.061 11.470 15.759 0.4592 0.2989 0.3957 55217TIP3 H275715 8.966 11.431 15.870 -1.5125 -1.5142 -1.8206 55218TIP3 OH275716 4.527 6.198 7.912 -1.1862 -0.1951 0.1223 55218TIP3 H175717 4.463 6.201 7.983 0.1476 -0.8810 1.4164 55218TIP3 H275718 4.579 6.119 7.930 -0.8155 -0.3830 -1.6292 55219TIP3 OH275719 4.213 5.593 10.597 0.1600 0.1340 -0.0556 55219TIP3 H175720 4.127 5.599 10.639 0.1585 1.5030 -0.2330 55219TIP3 H275721 4.251 5.513 10.634 -0.3683 0.5919 1.5622 55220TIP3 OH275722 9.798 1.946 14.607 0.1044 -0.8457 0.0697 55220TIP3 H175723 9.866 1.882 14.587 0.7097 0.3698 -2.0945 55220TIP3 H275724 9.731 1.896 14.654 0.8750 -2.9066 -0.8855 55221TIP3 OH275725 6.520 9.383 9.234 -0.6188 -0.1738 -0.0188 55221TIP3 H175726 6.528 9.332 9.315 -2.5340 -1.7083 -0.7120 55221TIP3 H275727 6.603 9.367 9.187 -0.0134 -0.2912 1.0640 55222TIP3 OH275728 10.915 10.774 13.855 -0.0733 -0.1219 0.0711 55222TIP3 H175729 11.010 10.760 13.859 -0.4342 -3.5101 0.0475 55222TIP3 H275730 10.893 10.767 13.762 -0.2481 2.3054 -0.1348 55223TIP3 OH275731 0.925 1.275 8.009 -0.0362 -0.3542 -0.5357 55223TIP3 H175732 0.985 1.290 7.936 -0.5702 -0.6300 -1.0462 55223TIP3 H275733 0.874 1.198 7.982 -1.4435 0.5917 -0.6697 55224TIP3 OH275734 6.931 7.585 14.575 0.0086 -0.3176 -0.9047 55224TIP3 H175735 7.025 7.575 14.564 -0.0221 -1.2362 -0.4388 55224TIP3 H275736 6.903 7.636 14.499 0.6709 -1.2463 -1.7947 55225TIP3 OH275737 8.834 2.230 11.430 0.2770 -0.9702 0.7051 55225TIP3 H175738 8.766 2.163 11.420 -0.6602 -0.0448 0.6344 55225TIP3 H275739 8.856 2.256 11.341 0.7622 -1.2941 0.7265 55226TIP3 OH275740 5.465 6.979 13.641 -0.0264 -0.4916 -0.0628 55226TIP3 H175741 5.413 6.908 13.604 -0.7026 -0.8139 1.4102 55226TIP3 H275742 5.428 7.059 13.604 -0.2799 -0.8298 -0.5345 55227TIP3 OH275743 6.665 0.103 8.974 0.2235 -0.1968 -0.1621 55227TIP3 H175744 6.727 0.137 9.038 -0.6716 1.0676 0.0666 55227TIP3 H275745 6.710 0.029 8.934 1.5152 0.1349 0.6268 55228TIP3 OH275746 1.099 11.014 14.601 -0.0295 -0.4518 -0.2019 55228TIP3 H175747 1.134 10.998 14.688 1.5514 -0.2969 -0.7781 55228TIP3 H275748 1.092 11.109 14.594 2.0777 -0.2932 -1.0149 55229TIP3 OH275749 4.346 9.536 10.549 -0.3374 0.3132 -0.8065 55229TIP3 H175750 4.340 9.440 10.557 0.6813 0.1945 -1.2646 55229TIP3 H275751 4.294 9.569 10.622 -1.7723 -0.5642 -1.3675 55230TIP3 OH275752 9.735 10.229 9.786 -0.0866 0.4830 0.1119 55230TIP3 H175753 9.821 10.271 9.792 0.5063 -0.7798 0.7823 55230TIP3 H275754 9.746 10.143 9.828 -1.8779 0.5993 0.9529 55231TIP3 OH275755 3.728 1.067 8.619 0.6845 0.8640 0.3929 55231TIP3 H175756 3.728 1.010 8.542 1.6809 -1.2207 1.8361 55231TIP3 H275757 3.637 1.095 8.628 -0.2992 -2.0465 0.6183 55232TIP3 OH275758 5.859 2.582 9.195 0.1517 0.2050 -0.0552 55232TIP3 H175759 5.895 2.511 9.142 -3.1642 -1.6397 -0.1269 55232TIP3 H275760 5.882 2.559 9.285 0.0940 -0.3769 -0.1826 55233TIP3 OH275761 2.176 0.565 13.580 -0.1394 0.0417 0.1863 55233TIP3 H175762 2.193 0.656 13.604 -1.4006 0.3770 -0.0789 55233TIP3 H275763 2.255 0.518 13.605 -0.0832 0.9311 1.8186 55234TIP3 OH275764 8.188 2.082 11.113 -0.0961 0.2097 0.5636 55234TIP3 H175765 8.165 2.020 11.183 -0.3175 -1.8895 -1.2754 55234TIP3 H275766 8.141 2.162 11.137 -0.6593 -0.6189 2.4981 55235TIP3 OH275767 9.541 8.284 13.641 0.4698 0.3174 -0.2306 55235TIP3 H175768 9.446 8.272 13.642 0.2863 1.6244 -0.2801 55235TIP3 H275769 9.564 8.303 13.732 0.6156 0.4701 -0.2977 55236TIP3 OH275770 4.397 3.780 8.245 0.8223 0.1893 0.2995 55236TIP3 H175771 4.365 3.695 8.215 1.0868 0.7191 -1.5900 55236TIP3 H275772 4.491 3.766 8.259 1.0424 0.3879 -0.9135 55237TIP3 OH275773 8.310 6.015 12.016 0.1081 0.2485 0.4939 55237TIP3 H175774 8.297 5.952 11.945 -4.0895 0.8257 0.5006 55237TIP3 H275775 8.253 5.984 12.086 0.5498 2.2536 1.8058 55238TIP3 OH275776 9.884 11.314 8.969 -0.5985 -0.4522 -0.0547 55238TIP3 H175777 9.798 11.295 9.008 -0.8419 -0.7484 -0.7088 55238TIP3 H275778 9.867 11.315 8.875 -0.8744 4.2775 -0.1745 55239TIP3 OH275779 0.666 7.093 14.455 0.4316 0.1885 -0.0635 55239TIP3 H175780 0.721 7.017 14.468 0.2323 -0.2064 -1.3755 55239TIP3 H275781 0.616 7.074 14.376 1.2806 2.1811 -1.1757 55240TIP3 OH275782 5.302 3.285 15.136 0.1042 0.2533 0.2747 55240TIP3 H175783 5.361 3.356 15.161 1.7023 -0.5313 -1.0639 55240TIP3 H275784 5.294 3.231 15.214 1.4802 0.1920 0.3935 55241TIP3 OH275785 6.156 5.773 15.954 -0.0467 0.2183 0.5039 55241TIP3 H175786 6.149 5.842 15.889 1.9823 0.6977 0.7426 55241TIP3 H275787 6.076 5.721 15.942 -1.0069 1.8469 -0.5179 55242TIP3 OH275788 3.454 9.202 9.565 0.1109 0.9520 -0.1554 55242TIP3 H175789 3.454 9.106 9.572 0.7643 0.9323 -0.3689 55242TIP3 H275790 3.447 9.219 9.471 -0.0876 1.1191 -0.1112 55243TIP3 OH275791 5.316 0.739 8.054 -0.4549 -0.0801 0.0723 55243TIP3 H175792 5.318 0.734 7.958 -0.0552 0.8325 0.0237 55243TIP3 H275793 5.226 0.714 8.077 -1.1320 1.4942 -0.6752 55244TIP3 OH275794 5.958 7.385 8.283 0.1130 -0.5350 0.5482 55244TIP3 H175795 5.992 7.303 8.319 -0.1577 -1.4823 -1.1976 55244TIP3 H275796 5.909 7.357 8.205 0.2022 1.3187 -0.2110 55245TIP3 OH275797 5.450 5.510 13.721 -0.1669 0.9416 -0.3788 55245TIP3 H175798 5.386 5.440 13.708 0.9049 0.0836 -1.2733 55245TIP3 H275799 5.478 5.501 13.812 -1.5490 1.5439 0.1178 55246TIP3 OH275800 10.361 8.201 9.251 -0.1574 -0.0675 -0.2075 55246TIP3 H175801 10.385 8.293 9.238 -0.1305 -0.1607 -0.8316 55246TIP3 H275802 10.419 8.171 9.321 0.1277 0.2746 -0.2945 55247TIP3 OH275803 7.523 3.710 8.880 0.3693 0.8162 0.0191 55247TIP3 H175804 7.590 3.749 8.824 0.2404 1.2492 0.1617 55247TIP3 H275805 7.560 3.625 8.905 1.5134 1.6217 1.2348 55248TIP3 OH275806 11.102 9.744 14.285 0.0295 0.3383 0.0969 55248TIP3 H175807 11.087 9.685 14.211 -0.0219 -1.2184 1.2950 55248TIP3 H275808 11.186 9.786 14.265 -1.0515 1.7163 -1.9211 55249TIP3 OH275809 8.113 8.147 8.086 -0.2051 0.5773 0.3647 55249TIP3 H175810 8.123 8.138 8.181 -0.5107 -0.1961 0.3261 55249TIP3 H275811 8.160 8.228 8.065 2.2372 -0.6183 0.7960 55250TIP3 OH275812 5.140 10.195 11.365 0.5952 -0.3827 0.0241 55250TIP3 H175813 5.093 10.175 11.446 -0.7601 0.4048 -0.5354 55250TIP3 H275814 5.178 10.111 11.338 -0.5888 -1.0744 0.4460 55251TIP3 OH275815 9.894 3.791 12.969 0.0508 -0.0950 1.1830 55251TIP3 H175816 9.879 3.818 12.878 -0.9345 -0.4556 1.2295 55251TIP3 H275817 9.971 3.734 12.965 0.4236 0.4385 0.6754 55252TIP3 OH275818 3.055 3.045 8.292 0.2358 0.2320 -0.2139 55252TIP3 H175819 3.037 3.135 8.266 -0.3621 0.6031 1.3732 55252TIP3 H275820 3.022 3.038 8.381 -0.9943 -1.9773 -0.7556 55253TIP3 OH275821 4.981 10.690 7.262 0.0648 0.4251 -0.0163 55253TIP3 H175822 5.056 10.743 7.288 0.1472 0.2163 0.1668 55253TIP3 H275823 4.914 10.709 7.328 0.6770 -1.0352 1.0710 55254TIP3 OH275824 0.985 5.430 9.359 -0.3655 -0.3143 0.1869 55254TIP3 H175825 0.916 5.468 9.305 -0.9743 -2.6644 -0.8357 55254TIP3 H275826 1.064 5.438 9.306 -0.5734 -0.7959 -0.2091 55255TIP3 OH275827 4.198 2.174 11.998 -0.4369 0.2763 -0.0639 55255TIP3 H175828 4.256 2.125 12.056 -0.2587 0.8598 0.2587 55255TIP3 H275829 4.174 2.253 12.048 -0.8790 0.4227 -0.4932 55256TIP3 OH275830 4.057 4.538 10.126 -0.0347 0.3084 -0.0538 55256TIP3 H175831 4.064 4.634 10.120 -0.9579 0.2839 -3.1493 55256TIP3 H275832 4.147 4.507 10.116 0.0793 0.8368 -0.7351 55257TIP3 OH275833 6.001 11.405 12.537 -0.3065 -0.3392 -0.1950 55257TIP3 H175834 5.955 11.323 12.555 -1.9134 0.4724 -0.3498 55257TIP3 H275835 5.933 11.462 12.500 0.3390 1.5847 1.4162 55258TIP3 OH275836 5.122 2.289 11.907 -0.1523 0.6699 0.6705 55258TIP3 H175837 5.115 2.198 11.937 2.6702 0.3086 0.4912 55258TIP3 H275838 5.144 2.339 11.985 -1.3731 1.1943 0.7050 55259TIP3 OH275839 0.567 7.087 13.890 -0.6227 -0.5583 0.0004 55259TIP3 H175840 0.585 7.081 13.796 -0.9997 0.8504 -0.1936 55259TIP3 H275841 0.474 7.064 13.898 -0.1858 -2.3898 0.2844 55260TIP3 OH275842 9.452 8.302 10.861 0.0916 0.2519 0.1160 55260TIP3 H175843 9.413 8.229 10.909 -1.4410 -0.8870 -2.6091 55260TIP3 H275844 9.393 8.375 10.879 0.2491 0.1977 0.9101 55261TIP3 OH275845 10.919 5.116 13.886 0.0475 0.1813 0.1751 55261TIP3 H175846 10.826 5.120 13.862 0.3366 0.8371 -0.8906 55261TIP3 H275847 10.921 5.056 13.961 -1.1092 -0.5856 -0.3655 55262TIP3 OH275848 7.562 2.145 7.599 -0.4119 -0.1858 0.2179 55262TIP3 H175849 7.509 2.066 7.593 -1.4260 0.5734 -1.6302 55262TIP3 H275850 7.498 2.216 7.606 0.4544 0.5530 1.0005 55263TIP3 OH275851 2.851 11.219 12.962 -0.5008 -0.0856 -0.3460 55263TIP3 H175852 2.865 11.157 13.033 1.5667 0.2877 -0.3810 55263TIP3 H275853 2.757 11.236 12.963 -1.0846 -2.8900 -0.0924 55264TIP3 OH275854 2.170 3.521 9.243 0.5369 0.1657 0.1305 55264TIP3 H175855 2.107 3.506 9.313 -0.0801 -1.2989 -0.6968 55264TIP3 H275856 2.156 3.612 9.216 -1.5215 -0.2208 -0.2842 55265TIP3 OH275857 5.178 2.457 7.908 0.1223 0.0235 1.1860 55265TIP3 H175858 5.138 2.513 7.842 0.2745 2.4828 3.0436 55265TIP3 H275859 5.120 2.380 7.913 0.2110 -0.3403 -1.8308 55266TIP3 OH275860 8.141 4.135 14.315 0.3630 -0.3055 0.1387 55266TIP3 H175861 8.205 4.068 14.290 -0.6103 -0.7859 -1.1643 55266TIP3 H275862 8.173 4.168 14.399 1.1732 -2.0238 0.5509 55267TIP3 OH275863 4.973 2.981 12.559 0.3228 -0.1497 0.6898 55267TIP3 H175864 5.067 2.997 12.556 0.4334 -0.8635 -1.9962 55267TIP3 H275865 4.963 2.892 12.524 -1.3412 -0.1929 1.1944 55268TIP3 OH275866 5.331 3.223 14.530 0.5097 -0.1331 -0.3642 55268TIP3 H175867 5.237 3.231 14.544 0.3997 0.7374 -1.4340 55268TIP3 H275868 5.360 3.156 14.592 -0.5293 0.7798 1.1572 55269TIP3 OH275869 10.234 3.213 12.663 0.0758 0.0244 -0.3322 55269TIP3 H175870 10.272 3.239 12.579 -0.6669 0.8455 -0.4362 55269TIP3 H275871 10.167 3.280 12.680 -1.4523 -1.4537 -0.2547 55270TIP3 OH275872 10.627 10.064 10.336 0.0477 0.1608 -0.2583 55270TIP3 H175873 10.589 9.983 10.301 -0.7365 1.2415 -2.0452 55270TIP3 H275874 10.691 10.034 10.401 -1.5213 -1.8105 0.4764 55271TIP3 OH275875 2.557 10.243 12.576 -0.7418 0.0028 -0.3273 55271TIP3 H175876 2.520 10.181 12.638 0.7915 -2.1392 -1.4008 55271TIP3 H275877 2.564 10.325 12.624 -1.8066 -0.9482 1.5277 55272TIP3 OH275878 5.673 9.468 14.297 0.1478 -0.1465 0.4192 55272TIP3 H175879 5.727 9.445 14.373 -0.8018 0.4780 1.3183 55272TIP3 H275880 5.642 9.384 14.262 0.5603 -0.4393 0.7572 55273TIP3 OH275881 3.141 1.391 10.697 0.4387 -0.0181 -0.3338 55273TIP3 H175882 3.231 1.394 10.728 0.1239 -2.6778 1.1967 55273TIP3 H275883 3.144 1.429 10.609 3.3312 -1.2864 -0.8978 55274TIP3 OH275884 8.347 1.171 11.595 -0.0952 0.2919 -0.1234 55274TIP3 H175885 8.283 1.241 11.584 -1.7449 -1.1152 0.1459 55274TIP3 H275886 8.295 1.090 11.596 1.7331 -0.9595 -0.4273 55275TIP3 OH275887 1.448 3.692 12.041 0.1101 -0.3099 0.1950 55275TIP3 H175888 1.445 3.692 11.945 -1.0026 0.9627 0.1916 55275TIP3 H275889 1.525 3.745 12.062 0.0107 -0.0841 -0.0016 55276TIP3 OH275890 1.111 9.195 11.311 0.5050 -0.8766 0.2333 55276TIP3 H175891 1.110 9.126 11.377 -2.0028 -0.0584 1.1884 55276TIP3 H275892 1.042 9.170 11.249 2.1349 -1.1035 -1.5626 55277TIP3 OH275893 7.124 3.179 9.610 -0.3067 0.1267 -0.7901 55277TIP3 H175894 7.060 3.175 9.538 0.1075 0.1942 -1.1641 55277TIP3 H275895 7.208 3.166 9.567 -0.1672 -1.2765 -0.1391 55278TIP3 OH275896 4.397 4.334 13.368 0.2312 -0.1124 -0.0972 55278TIP3 H175897 4.368 4.286 13.291 -1.0664 0.2733 0.1204 55278TIP3 H275898 4.466 4.391 13.336 1.2297 -1.5066 -0.5173 55279TIP3 OH275899 5.757 6.756 15.022 -0.3742 0.1119 0.3795 55279TIP3 H175900 5.771 6.778 15.114 -1.6219 -0.6612 0.7791 55279TIP3 H275901 5.679 6.701 15.022 -0.2135 -0.1616 -1.1143 55280TIP3 OH275902 1.708 5.322 13.169 -0.7182 0.3671 -0.1649 55280TIP3 H175903 1.754 5.367 13.240 1.3311 -0.1605 -1.0659 55280TIP3 H275904 1.685 5.391 13.108 -0.3658 0.5639 -0.0793 55281TIP3 OH275905 8.889 9.753 10.734 0.0741 0.3134 0.1213 55281TIP3 H175906 8.893 9.776 10.827 1.7333 -1.5317 0.5971 55281TIP3 H275907 8.975 9.778 10.700 -0.3099 0.4391 -0.7757 55282TIP3 OH275908 6.219 7.008 12.325 0.1210 0.3372 0.2241 55282TIP3 H175909 6.225 7.090 12.374 -0.8273 1.5241 -1.5287 55282TIP3 H275910 6.164 7.029 12.250 -1.6770 -2.4086 0.6509 55283TIP3 OH275911 5.789 0.506 8.521 -0.3251 0.1816 0.0962 55283TIP3 H175912 5.853 0.574 8.499 -1.6969 2.2152 2.0127 55283TIP3 H275913 5.818 0.472 8.606 -0.4401 -0.6781 -0.1900 55284TIP3 OH275914 6.673 3.934 12.438 -0.2429 -0.2963 -0.3450 55284TIP3 H175915 6.721 3.932 12.521 -0.2196 0.3877 -0.3420 55284TIP3 H275916 6.647 4.025 12.427 0.6215 -0.1852 -1.6027 55285TIP3 OH275917 5.308 0.415 11.328 -0.5712 -0.1536 0.1723 55285TIP3 H175918 5.266 0.416 11.242 -1.4885 -0.4443 0.6049 55285TIP3 H275919 5.288 0.502 11.365 -0.9670 -0.3646 0.4592 55286TIP3 OH275920 9.070 9.361 14.859 0.1484 0.3959 0.3362 55286TIP3 H175921 9.152 9.353 14.907 -1.4127 -1.5774 2.9461 55286TIP3 H275922 9.053 9.456 14.855 2.4738 0.8354 -0.2595 55287TIP3 OH275923 6.118 9.576 14.145 0.3008 -0.0986 -0.0169 55287TIP3 H175924 6.101 9.482 14.141 1.6388 -0.3309 -1.3214 55287TIP3 H275925 6.191 9.589 14.085 0.3062 1.7490 0.3400 55288TIP3 OH275926 5.676 4.530 13.647 0.0816 -0.1773 0.1176 55288TIP3 H175927 5.659 4.606 13.592 1.8691 1.0820 1.2315 55288TIP3 H275928 5.724 4.470 13.590 1.7992 1.0558 0.2240 55289TIP3 OH275929 5.361 9.179 8.522 -0.0958 -0.0474 0.6365 55289TIP3 H175930 5.381 9.223 8.440 0.5767 -0.2860 0.6675 55289TIP3 H275931 5.446 9.170 8.566 -0.2034 -1.3868 0.6173 55290TIP3 OH275932 4.316 1.384 10.449 -0.5413 0.0571 -0.3384 55290TIP3 H175933 4.298 1.383 10.355 0.4853 -4.5307 -0.7366 55290TIP3 H275934 4.231 1.374 10.491 -0.7327 -1.0800 -0.9844 55291TIP3 OH275935 4.949 4.115 9.620 0.4998 0.0407 0.1638 55291TIP3 H175936 4.898 4.091 9.542 -0.4458 -1.2848 1.1421 55291TIP3 H275937 5.018 4.172 9.587 -0.5828 0.4665 -1.4692 55292TIP3 OH275938 9.456 10.554 10.488 -0.1491 -0.0741 -0.2632 55292TIP3 H175939 9.364 10.530 10.479 -0.9018 2.2009 0.5895 55292TIP3 H275940 9.487 10.506 10.564 -0.7412 -0.5551 -0.3216 55293TIP3 OH275941 7.113 6.255 9.604 0.6866 0.4340 -0.0461 55293TIP3 H175942 7.060 6.324 9.643 -0.7436 -0.8254 0.3486 55293TIP3 H275943 7.081 6.174 9.645 2.0613 -0.5121 -0.7417 55294TIP3 OH275944 8.704 4.210 13.546 0.2843 -0.0060 0.7681 55294TIP3 H175945 8.652 4.167 13.614 -1.6590 1.4324 0.2864 55294TIP3 H275946 8.790 4.222 13.585 0.0729 -1.8036 1.8911 55295TIP3 OH275947 2.284 3.394 10.803 -0.0040 0.2609 0.3626 55295TIP3 H175948 2.365 3.345 10.791 -0.3043 -0.4510 1.1573 55295TIP3 H275949 2.253 3.369 10.890 -0.3788 1.5582 0.6240 55296TIP3 OH275950 0.798 2.392 12.652 0.3462 -0.3900 -0.3723 55296TIP3 H175951 0.856 2.468 12.659 0.2358 -0.2475 -0.9648 55296TIP3 H275952 0.710 2.427 12.669 0.0231 0.0361 -2.6610 55297TIP3 OH275953 2.781 7.140 12.409 0.0539 0.1258 0.0390 55297TIP3 H175954 2.837 7.077 12.454 1.6908 0.5388 -1.3280 55297TIP3 H275955 2.710 7.157 12.470 0.8404 -1.2440 1.3929 55298TIP3 OH275956 8.762 7.387 13.094 -0.5625 0.0276 0.0347 55298TIP3 H175957 8.849 7.363 13.063 -0.7138 -0.3018 -0.1322 55298TIP3 H275958 8.750 7.335 13.174 -0.3689 0.5154 0.3896 55299TIP3 OH275959 4.969 8.061 13.765 0.3977 -0.5528 -0.0752 55299TIP3 H175960 4.949 8.151 13.794 1.8886 -0.2321 0.0597 55299TIP3 H275961 5.013 8.073 13.681 -0.4967 -1.2540 -0.6564 55300TIP3 OH275962 4.788 2.138 13.299 -0.3332 0.5880 -0.2574 55300TIP3 H175963 4.760 2.140 13.391 -1.5476 5.2399 -0.4737 55300TIP3 H275964 4.878 2.173 13.301 -0.2158 0.3344 -0.8384 55301TIP3 OH275965 9.567 5.683 11.088 -0.0084 0.1507 -0.2402 55301TIP3 H175966 9.546 5.775 11.106 -0.6866 0.2469 -1.3895 55301TIP3 H275967 9.654 5.670 11.126 0.7760 1.6962 -1.4062 55302TIP3 OH275968 3.713 0.685 13.130 -0.4981 -0.1438 -0.1657 55302TIP3 H175969 3.701 0.615 13.066 -0.4168 -0.3984 0.0930 55302TIP3 H275970 3.661 0.657 13.205 1.1849 -0.9828 0.7577 55303TIP3 OH275971 4.582 10.684 10.983 -0.5872 0.1494 -0.1803 55303TIP3 H175972 4.642 10.724 10.920 -0.8613 1.0060 0.0847 55303TIP3 H275973 4.612 10.594 10.991 0.6350 0.5349 -0.1046 55304TIP3 OH275974 7.516 3.178 14.375 0.2444 -0.0811 -0.1205 55304TIP3 H175975 7.610 3.191 14.388 0.1785 -0.3527 0.6963 55304TIP3 H275976 7.511 3.105 14.313 0.5925 -1.0854 0.9706 55305TIP3 OH275977 7.458 3.356 12.267 -0.4525 0.5276 0.3634 55305TIP3 H175978 7.399 3.420 12.307 0.9235 0.7201 2.2139 55305TIP3 H275979 7.427 3.272 12.300 -0.2099 0.5513 0.6519 55306TIP3 OH275980 4.641 7.651 10.146 0.3506 0.2595 -0.2200 55306TIP3 H175981 4.621 7.679 10.235 -0.3018 1.2253 -0.6465 55306TIP3 H275982 4.724 7.694 10.126 0.9185 -0.6248 0.2011 55307TIP3 OH275983 6.345 4.812 13.001 -0.4728 -0.2196 -0.6471 55307TIP3 H175984 6.288 4.849 12.934 0.4418 -0.0268 -1.3506 55307TIP3 H275985 6.302 4.831 13.084 -0.7385 1.1633 -1.0748 55308TIP3 OH275986 7.582 2.289 13.795 0.2638 -0.6789 -0.3113 55308TIP3 H175987 7.574 2.303 13.701 -1.0391 -0.8906 -0.2460 55308TIP3 H275988 7.492 2.280 13.826 0.4898 1.5340 1.2851 55309TIP3 OH275989 6.360 9.581 14.602 0.0963 -0.4196 0.1742 55309TIP3 H175990 6.338 9.509 14.544 -0.8024 0.0197 -0.0420 55309TIP3 H275991 6.451 9.602 14.581 0.1559 -1.0495 -0.2209 55310TIP3 OH275992 3.454 5.080 10.557 0.4113 0.2847 0.2752 55310TIP3 H175993 3.453 4.985 10.556 1.5527 0.0954 3.3770 55310TIP3 H275994 3.390 5.106 10.491 -1.0508 -2.6413 0.3785 55311TIP3 OH275995 3.239 7.646 7.920 -0.6517 0.2605 -0.2848 55311TIP3 H175996 3.287 7.572 7.955 -0.5973 -0.3765 -1.6485 55311TIP3 H275997 3.149 7.616 7.913 -0.8224 0.6693 0.0988 55312TIP3 OH275998 4.285 7.805 8.447 0.0257 0.3564 -0.0334 55312TIP3 H175999 4.378 7.809 8.423 -0.0689 -0.2144 -0.5140 55312TIP3 H276000 4.275 7.873 8.514 1.2818 -1.0237 1.6690 55313TIP3 OH276001 0.536 3.148 13.315 0.0980 -0.1678 0.2626 55313TIP3 H176002 0.549 3.236 13.280 0.6545 -0.9663 -1.6415 55313TIP3 H276003 0.624 3.111 13.321 0.0240 -0.0863 2.5690 55314TIP3 OH276004 7.157 8.905 10.181 -0.1208 0.2165 0.6402 55314TIP3 H176005 7.155 8.925 10.087 5.1348 -1.0106 -0.0182 55314TIP3 H276006 7.163 8.810 10.186 -2.8454 0.0185 2.5308 55315TIP3 OH276007 9.824 0.160 9.740 -0.8178 -0.5534 -0.1670 55315TIP3 H176008 9.912 0.165 9.777 -0.3998 0.6111 -1.2532 55315TIP3 H276009 9.822 0.076 9.693 0.0818 -0.1439 -0.9800 55316TIP3 OH276010 6.162 9.579 8.277 -0.9722 -0.0707 0.0516 55316TIP3 H176011 6.224 9.649 8.294 -0.9321 -0.5075 1.9938 55316TIP3 H276012 6.213 9.511 8.232 -0.1817 -0.1441 1.0172 55317TIP3 OH276013 3.490 9.320 12.849 -0.3972 0.3568 0.3207 55317TIP3 H176014 3.456 9.264 12.779 2.8560 0.2391 -1.3630 55317TIP3 H276015 3.533 9.259 12.910 -1.9518 0.5954 1.7160 55318TIP3 OH276016 6.792 5.787 10.891 0.2102 -0.5990 -0.4294 55318TIP3 H176017 6.861 5.725 10.915 -1.6185 -1.7022 2.4623 55318TIP3 H276018 6.722 5.732 10.855 -0.0288 0.2541 -1.3150 55319TIP3 OH276019 8.562 0.124 9.161 -0.5182 0.0152 0.0534 55319TIP3 H176020 8.570 0.074 9.242 -0.1067 0.4767 0.2934 55319TIP3 H276021 8.521 0.062 9.100 1.1744 -1.0746 -0.0457 55320TIP3 OH276022 7.717 5.350 9.548 -0.0847 0.7020 -0.2171 55320TIP3 H176023 7.726 5.427 9.604 -0.2805 1.3812 -1.0944 55320TIP3 H276024 7.652 5.376 9.483 0.9688 0.3423 -1.4438 55321TIP3 OH276025 4.737 5.304 12.693 0.3512 0.3494 0.8038 55321TIP3 H176026 4.724 5.394 12.665 -0.0651 0.5318 1.5716 55321TIP3 H276027 4.732 5.253 12.612 1.9375 1.1240 0.1654 55322TIP3 OH276028 7.371 5.696 9.947 -0.8647 -0.1319 0.0070 55322TIP3 H176029 7.414 5.678 10.031 -0.3982 -0.3841 -0.2808 55322TIP3 H276030 7.284 5.728 9.971 -0.5886 0.1928 0.5978 55323TIP3 OH276031 3.168 7.195 14.170 0.1029 -0.1382 -0.0763 55323TIP3 H176032 3.253 7.202 14.127 1.3878 -1.6768 2.0304 55323TIP3 H276033 3.118 7.135 14.115 0.0868 1.2240 -1.6440 55324TIP3 OH276034 3.217 3.998 12.891 0.1087 0.6401 -0.0071 55324TIP3 H176035 3.231 3.904 12.890 3.0104 0.9332 1.3729 55324TIP3 H276036 3.155 4.015 12.820 -0.7935 -2.2929 -0.0388 55325TIP3 OH276037 1.715 6.684 11.720 0.2188 -0.5670 0.0681 55325TIP3 H176038 1.677 6.666 11.634 -2.1717 0.7350 0.7515 55325TIP3 H276039 1.769 6.762 11.707 -1.1300 0.3912 -0.0921 55326TIP3 OH276040 5.481 10.621 9.379 -0.8018 -0.3261 0.1875 55326TIP3 H176041 5.452 10.565 9.451 -0.4771 0.7366 1.1805 55326TIP3 H276042 5.431 10.591 9.303 0.4719 -2.9728 0.2881 55327TIP3 OH276043 7.119 9.171 10.740 0.0663 0.3135 -0.2287 55327TIP3 H176044 7.066 9.214 10.673 0.6881 -0.4601 -1.2283 55327TIP3 H276045 7.096 9.079 10.734 -0.1458 0.2749 0.8924 55328TIP3 OH276046 1.535 1.853 13.717 -0.2379 -0.3625 0.6091 55328TIP3 H176047 1.590 1.814 13.785 -1.8330 -1.3388 1.3891 55328TIP3 H276048 1.503 1.779 13.666 0.4863 0.3208 -0.9134 55329TIP3 OH276049 4.479 4.824 12.611 0.0788 0.3621 -0.0697 55329TIP3 H176050 4.389 4.855 12.621 -0.0640 0.2696 -0.9549 55329TIP3 H276051 4.530 4.874 12.675 -0.6946 -0.0106 0.8452 55330TIP3 OH276052 4.512 5.789 10.129 0.2899 0.0015 -0.6840 55330TIP3 H176053 4.558 5.779 10.046 0.9469 0.3067 -0.3649 55330TIP3 H276054 4.472 5.704 10.145 1.2027 -0.4382 -0.6959 55331TIP3 OH276055 9.992 9.395 13.545 0.3664 0.0732 0.2241 55331TIP3 H176056 9.959 9.475 13.587 1.3244 2.3336 -2.9194 55331TIP3 H276057 9.921 9.366 13.489 0.6718 -0.2250 -0.0125 55332TIP3 OH276058 8.063 10.811 13.955 0.3619 -0.1664 -0.1151 55332TIP3 H176059 8.009 10.769 13.888 -0.4150 2.4110 -1.2048 55332TIP3 H276060 8.149 10.820 13.913 0.6270 -0.9076 0.2464 55333TIP3 OH276061 8.837 8.222 9.139 -0.0366 0.2229 0.1447 55333TIP3 H176062 8.824 8.183 9.053 -0.3610 -1.5907 0.9683 55333TIP3 H276063 8.923 8.192 9.167 -1.0110 -1.4906 1.5302 55334TIP3 OH276064 2.165 1.077 13.824 -0.5497 -0.0048 -0.1207 55334TIP3 H176065 2.127 1.068 13.911 -2.1137 0.1032 -0.7539 55334TIP3 H276066 2.138 1.165 13.795 0.3502 0.1432 -0.5268 55335TIP3 OH276067 5.446 1.243 11.025 -0.5361 -0.5477 -0.5535 55335TIP3 H176068 5.532 1.267 11.059 1.0743 -3.6283 -2.0132 55335TIP3 H276069 5.386 1.254 11.099 1.6801 -1.2535 1.4597 55336TIP3 OH276070 0.706 4.708 9.611 -0.8784 -0.2328 0.5877 55336TIP3 H176071 0.749 4.770 9.552 -0.5724 -0.9789 -0.0015 55336TIP3 H276072 0.724 4.741 9.699 2.2111 -1.2719 0.4686 55337TIP3 OH276073 4.274 3.212 10.360 -0.0154 -0.0082 0.8499 55337TIP3 H176074 4.332 3.271 10.313 -2.9210 3.4169 1.1433 55337TIP3 H276075 4.312 3.206 10.448 1.2318 -0.0525 0.3336 55338TIP3 OH276076 0.115 1.177 10.276 0.1760 -0.1518 0.2203 55338TIP3 H176077 0.130 1.143 10.364 0.0044 2.7268 1.4973 55338TIP3 H276078 0.041 1.126 10.243 -0.4837 -0.5863 2.2186 55339TIP3 OH276079 5.909 0.205 14.349 0.6006 0.0681 0.5067 55339TIP3 H176080 5.910 0.178 14.257 -2.2717 -1.2158 0.7675 55339TIP3 H276081 5.832 0.260 14.357 0.9100 0.3105 2.1377 55340TIP3 OH276082 3.570 6.161 9.789 -0.0347 0.0691 -0.2206 55340TIP3 H176083 3.561 6.066 9.777 -0.1675 0.0432 0.0508 55340TIP3 H276084 3.530 6.177 9.875 0.2660 0.3283 -0.1295 55341TIP3 OH276085 1.340 7.293 13.649 0.6769 0.0495 0.0741 55341TIP3 H176086 1.335 7.226 13.717 0.3589 0.0104 0.0148 55341TIP3 H276087 1.249 7.309 13.624 0.8096 -0.1990 -0.6007 55342TIP3 OH276088 1.495 2.114 9.024 -0.0977 0.1601 -0.1708 55342TIP3 H176089 1.469 2.147 8.938 -0.6786 -0.8952 -0.4111 55342TIP3 H276090 1.415 2.075 9.061 0.7002 -1.6070 -0.2059 55343TIP3 OH276091 11.339 3.548 14.310 -0.2639 0.0427 -0.2670 55343TIP3 H176092 11.371 3.511 14.393 -0.6858 2.0536 0.8595 55343TIP3 H276093 11.356 3.480 14.245 -0.7353 -1.9610 1.6084 55344TIP3 OH276094 0.087 5.412 14.424 -0.4834 0.1622 0.0649 55344TIP3 H176095 0.082 5.502 14.456 1.2020 0.2767 0.1297 55344TIP3 H276096 -0.000 5.393 14.391 -1.3172 1.2497 1.5317 55345TIP3 OH276097 2.726 7.469 10.348 0.4670 0.2083 -1.0998 55345TIP3 H176098 2.816 7.493 10.325 0.8724 1.1100 1.2186 55345TIP3 H276099 2.688 7.548 10.386 -0.7598 -0.6587 -0.4550 55346TIP3 OH276100 3.520 2.437 13.980 0.1659 0.0347 0.0016 55346TIP3 H176101 3.485 2.422 13.892 1.0584 -0.3192 -0.3083 55346TIP3 H276102 3.604 2.390 13.981 0.3171 0.2955 0.9398 55347TIP3 OH276103 7.983 10.942 13.159 0.1291 -0.4256 -0.2700 55347TIP3 H176104 7.891 10.957 13.133 -0.1096 2.4382 1.7132 55347TIP3 H276105 8.023 10.900 13.083 -2.3194 0.2654 -2.0594 55348TIP3 OH276106 8.574 6.463 9.353 0.7664 0.0489 -0.4574 55348TIP3 H176107 8.568 6.548 9.308 -0.0253 0.5054 0.4725 55348TIP3 H276108 8.614 6.405 9.288 -3.1903 -0.1682 -3.0334 55349TIP3 OH276109 7.688 11.479 14.166 -0.0666 -0.3806 0.0008 55349TIP3 H176110 7.706 11.513 14.078 0.3779 0.0930 0.2680 55349TIP3 H276111 7.727 11.392 14.166 4.1254 1.2384 1.1371 55350TIP3 OH276112 3.027 1.949 7.873 0.2233 -0.2498 -0.1137 55350TIP3 H176113 3.073 1.973 7.793 -0.9050 -0.8665 -0.9595 55350TIP3 H276114 2.953 1.896 7.844 0.2262 -1.1305 1.3903 55351TIP3 OH276115 7.842 6.959 9.317 0.6205 0.1925 0.5966 55351TIP3 H176116 7.827 6.905 9.395 -3.7744 0.8660 0.4913 55351TIP3 H276117 7.817 6.903 9.244 -1.5235 1.4263 0.2937 55352TIP3 OH276118 11.098 8.874 11.051 0.4222 0.1911 -0.1703 55352TIP3 H176119 11.139 8.881 10.965 -1.6414 -0.3929 -1.2697 55352TIP3 H276120 11.140 8.943 11.103 2.4407 -0.1035 -1.2858 55353TIP3 OH276121 3.531 0.901 8.061 -0.5529 -0.1691 0.5281 55353TIP3 H176122 3.457 0.936 8.111 -1.2383 0.2870 -0.7612 55353TIP3 H276123 3.584 0.977 8.039 -0.8835 -0.2099 -0.4294 55354TIP3 OH276124 7.896 2.431 9.891 -0.0774 -0.3002 -0.1933 55354TIP3 H176125 7.899 2.524 9.867 0.2502 -0.7343 -1.9319 55354TIP3 H276126 7.956 2.389 9.830 -0.3125 -1.6841 0.5021 55355TIP3 OH276127 7.633 8.896 12.084 0.2845 0.2133 0.9881 55355TIP3 H176128 7.579 8.917 12.008 1.1292 -2.0432 -0.3346 55355TIP3 H276129 7.577 8.842 12.139 -0.2716 1.7136 1.9681 55356TIP3 OH276130 8.598 3.479 14.634 -0.8507 -0.1330 0.5162 55356TIP3 H176131 8.537 3.416 14.597 -0.8574 -0.5761 1.2709 55356TIP3 H276132 8.603 3.457 14.727 0.1407 0.1545 0.5508 55357TIP3 OH276133 6.212 1.965 8.185 -0.5917 -0.6234 0.2952 55357TIP3 H176134 6.274 1.900 8.152 0.5403 0.4084 0.3022 55357TIP3 H276135 6.133 1.915 8.207 -0.5269 -1.6944 -1.6637 55358TIP3 OH276136 3.916 4.576 9.134 0.4763 -0.2138 0.1713 55358TIP3 H176137 3.954 4.660 9.160 0.5229 0.2003 -1.1553 55358TIP3 H276138 3.982 4.511 9.157 0.5383 0.1309 0.9960 55359TIP3 OH276139 1.719 5.295 11.648 -0.4627 -0.4839 -0.2793 55359TIP3 H176140 1.728 5.360 11.578 -0.3563 -0.6039 -0.3783 55359TIP3 H276141 1.799 5.242 11.641 -1.3198 -1.7087 -1.3264 55360TIP3 OH276142 1.071 8.504 10.677 0.0737 -0.1533 -0.2536 55360TIP3 H176143 0.989 8.502 10.727 0.0356 -0.8829 -0.3256 55360TIP3 H276144 1.137 8.532 10.740 -0.3534 1.2726 -0.3976 55361TIP3 OH276145 7.134 10.706 8.367 -0.7246 -0.0600 -0.2950 55361TIP3 H176146 7.214 10.754 8.345 0.0784 -0.5295 1.4315 55361TIP3 H276147 7.075 10.772 8.402 -0.0284 -0.0994 1.0347 55362TIP3 OH276148 5.035 3.664 11.608 0.0301 -0.4364 0.8946 55362TIP3 H176149 5.055 3.730 11.542 1.6011 1.6497 3.2524 55362TIP3 H276150 5.105 3.599 11.599 1.7979 1.1770 2.0182 55363TIP3 OH276151 0.394 3.238 9.682 0.3274 0.5203 0.0256 55363TIP3 H176152 0.310 3.274 9.653 -0.2846 -1.5610 -0.9181 55363TIP3 H276153 0.460 3.290 9.636 -0.5376 0.0703 -1.7672 55364TIP3 OH276154 4.922 7.038 12.873 0.2309 0.8558 -0.1120 55364TIP3 H176155 4.959 7.113 12.826 2.7401 0.0981 0.4606 55364TIP3 H276156 4.998 6.982 12.891 -1.3258 -1.0746 0.8354 55365TIP3 OH276157 5.680 5.469 10.924 -0.2584 0.1780 0.5005 55365TIP3 H176158 5.596 5.474 10.970 -1.5430 -1.5757 -1.5117 55365TIP3 H276159 5.659 5.434 10.838 2.6791 -1.3807 0.2869 55366TIP3 OH276160 8.166 9.133 8.548 -0.2017 -0.2107 0.0343 55366TIP3 H176161 8.114 9.078 8.489 -0.0778 -0.2515 -0.0357 55366TIP3 H276162 8.248 9.086 8.560 0.9027 1.0622 -1.9287 55367TIP3 OH276163 4.625 11.310 10.798 -0.1671 0.0896 -0.3646 55367TIP3 H176164 4.621 11.258 10.879 -0.2300 -2.2233 -1.7584 55367TIP3 H276165 4.609 11.400 10.827 1.2108 -0.4217 2.3589 55368TIP3 OH276166 6.810 8.675 11.064 -0.7375 0.5031 -0.3215 55368TIP3 H176167 6.892 8.718 11.039 -0.0939 -0.1099 0.6771 55368TIP3 H276168 6.792 8.614 10.993 -0.3823 0.7126 -0.5934 55369TIP3 OH276169 7.841 8.188 8.055 -0.1034 -0.0844 -0.0935 55369TIP3 H176170 7.831 8.281 8.076 -0.6459 -0.0993 -0.2799 55369TIP3 H276171 7.935 8.172 8.064 -0.3205 -0.2541 3.0063 55370TIP3 OH276172 7.382 7.961 12.157 -0.3484 0.2528 -0.6118 55370TIP3 H176173 7.405 8.054 12.159 0.3748 0.0732 0.9238 55370TIP3 H276174 7.461 7.917 12.127 -0.2881 0.0396 -0.1468 55371TIP3 OH276175 7.584 3.170 8.972 -0.0852 0.0704 0.1310 55371TIP3 H176176 7.666 3.133 9.003 0.2187 0.5335 -0.1024 55371TIP3 H276177 7.516 3.111 9.006 0.1352 1.0862 2.5488 55372TIP3 OH276178 1.971 10.836 11.043 -0.1840 -0.7332 0.3977 55372TIP3 H176179 1.953 10.742 11.041 -0.9616 -0.5815 -0.2263 55372TIP3 H276180 2.029 10.851 10.968 0.1247 -0.7473 0.6312 55373TIP3 OH276181 8.943 2.966 8.024 0.7608 -0.8285 -0.2473 55373TIP3 H176182 8.991 2.884 8.030 0.9441 -0.7782 -1.0099 55373TIP3 H276183 8.888 2.957 7.946 0.9447 -0.1422 -0.4620 55374TIP3 OH276184 11.521 10.587 13.175 -0.4319 0.8952 0.1591 55374TIP3 H176185 11.556 10.540 13.099 -0.6650 -0.6442 0.9561 55374TIP3 H276186 11.437 10.622 13.145 0.0916 1.4928 -0.6765 55375TIP3 OH276187 9.992 10.795 12.872 0.1253 0.3961 -0.0629 55375TIP3 H176188 10.082 10.781 12.901 0.1350 -1.6399 -0.9318 55375TIP3 H276189 9.942 10.725 12.914 -0.8438 0.8252 -0.4784 55376TIP3 OH276190 7.379 4.962 11.368 -0.4256 0.1191 0.1668 55376TIP3 H176191 7.330 5.035 11.406 -1.7280 -1.2239 1.2015 55376TIP3 H276192 7.454 5.003 11.326 -0.0945 1.9072 2.3022 55377TIP3 OH276193 7.617 9.769 11.595 0.0834 -0.3747 0.0548 55377TIP3 H176194 7.585 9.858 11.581 1.9468 0.2153 -0.7685 55377TIP3 H276195 7.618 9.730 11.508 0.4872 -0.7628 0.2267 55378TIP3 OH276196 1.087 0.227 9.932 0.1906 0.2297 -0.1761 55378TIP3 H176197 1.175 0.205 9.902 -0.0283 0.0050 -0.6609 55378TIP3 H276198 1.096 0.314 9.971 0.5108 0.4599 -0.7514 55379TIP3 OH276199 2.467 4.674 9.430 0.1653 0.0992 -0.2312 55379TIP3 H176200 2.497 4.641 9.515 3.3852 1.8106 -0.5341 55379TIP3 H276201 2.393 4.617 9.407 -0.6758 -0.5993 3.5219 55380TIP3 OH276202 4.470 7.325 10.472 -0.4247 0.1268 0.0981 55380TIP3 H176203 4.481 7.283 10.558 0.7644 0.8823 0.3356 55380TIP3 H276204 4.449 7.253 10.413 -0.4938 -0.5127 0.8886 55381TIP3 OH276205 3.465 6.548 14.349 0.0141 -0.1813 0.3159 55381TIP3 H176206 3.497 6.474 14.296 -1.5859 0.4036 -1.5834 55381TIP3 H276207 3.532 6.560 14.416 2.7384 -0.3407 -2.1706 55382TIP3 OH276208 6.966 11.543 15.143 -0.0734 0.3010 0.1767 55382TIP3 H176209 6.949 11.626 15.098 -0.0750 -1.2715 -2.9991 55382TIP3 H276210 6.882 11.517 15.179 0.3624 2.6436 3.2286 55383TIP3 OH276211 0.323 3.430 7.186 -0.2829 -0.6206 0.6204 55383TIP3 H176212 0.296 3.341 7.164 -0.4594 -0.1582 -1.1121 55383TIP3 H276213 0.242 3.481 7.187 -0.2251 -0.5038 1.9276 55384TIP3 OH276214 6.507 11.489 12.342 0.1645 -0.6581 -0.2124 55384TIP3 H176215 6.450 11.549 12.389 1.0160 -1.7511 2.3543 55384TIP3 H276216 6.481 11.499 12.250 -1.2664 1.8973 0.3617 55385TIP3 OH276217 8.330 4.508 10.665 -0.4335 0.1661 -0.3905 55385TIP3 H176218 8.247 4.506 10.712 0.4595 2.2788 1.4373 55385TIP3 H276219 8.392 4.467 10.725 0.3871 1.3084 -0.4293 55386TIP3 OH276220 8.393 11.422 13.789 -0.1683 -0.0957 -0.2390 55386TIP3 H176221 8.393 11.354 13.721 0.0241 -2.0620 1.6068 55386TIP3 H276222 8.304 11.421 13.824 -0.5315 1.5700 -1.0105 55387TIP3 OH276223 5.014 1.345 10.294 0.3720 -0.8971 -0.3137 55387TIP3 H176224 5.017 1.419 10.354 -0.9584 -1.2217 0.1933 55387TIP3 H276225 4.969 1.379 10.216 -0.4412 -1.2128 0.0079 55388TIP3 OH276226 10.159 7.120 12.762 0.0307 -0.1568 0.4488 55388TIP3 H176227 10.085 7.073 12.725 1.5250 -2.0550 -0.3457 55388TIP3 H276228 10.167 7.087 12.852 -0.2045 0.2184 0.6109 55389TIP3 OH276229 9.893 7.804 7.675 0.4018 0.0133 0.0436 55389TIP3 H176230 9.852 7.850 7.748 0.2013 0.5650 -0.4076 55389TIP3 H276231 9.987 7.815 7.689 0.3576 0.4661 0.0014 55390TIP3 OH276232 0.905 9.565 14.226 -0.9971 0.1464 -0.0590 55390TIP3 H176233 0.964 9.638 14.206 0.7952 -0.3050 2.9724 55390TIP3 H276234 0.929 9.497 14.164 0.8415 0.4213 0.2967 55391TIP3 OH276235 2.848 10.933 9.735 0.3604 -0.3154 0.4635 55391TIP3 H176236 2.848 10.947 9.641 -0.0152 1.4614 0.6985 55391TIP3 H276237 2.777 10.988 9.768 0.7634 -0.5695 1.8308 55392TIP3 OH276238 6.226 6.186 12.948 0.3389 0.8938 -0.5370 55392TIP3 H176239 6.208 6.208 12.857 -0.6403 -2.3299 -1.2897 55392TIP3 H276240 6.319 6.166 12.951 -0.0239 -1.1647 -1.4674 55393TIP3 OH276241 6.663 7.462 9.267 0.3972 -0.1774 -0.5725 55393TIP3 H176242 6.720 7.395 9.230 0.1738 -0.2028 -0.8755 55393TIP3 H276243 6.722 7.523 9.310 0.5489 -1.0710 0.5389 55394TIP3 OH276244 2.157 6.230 9.068 0.7118 0.1773 0.2828 55394TIP3 H176245 2.223 6.165 9.091 -0.3083 -0.0456 2.8563 55394TIP3 H276246 2.207 6.302 9.030 2.5366 0.0784 2.2960 55395TIP3 OH276247 9.149 9.195 12.379 0.0597 0.3635 0.0915 55395TIP3 H176248 9.242 9.188 12.358 0.8972 3.0121 2.3472 55395TIP3 H276249 9.127 9.111 12.418 2.5678 0.8763 2.9595 55396TIP3 OH276250 0.906 8.770 11.387 0.0704 0.4145 -0.0456 55396TIP3 H176251 0.861 8.700 11.340 0.0535 0.3891 0.0080 55396TIP3 H276252 0.877 8.850 11.344 0.5405 0.3557 -0.4892 55397TIP3 OH276253 9.152 1.872 13.901 0.2949 0.0873 -0.0837 55397TIP3 H176254 9.193 1.802 13.953 1.2074 -0.6439 -1.7079 55397TIP3 H276255 9.060 1.848 13.896 0.7921 -1.7369 -1.6401 55398TIP3 OH276256 7.155 2.466 9.962 0.0283 -0.0705 0.5272 55398TIP3 H176257 7.136 2.466 9.868 1.9722 -0.8058 0.0912 55398TIP3 H276258 7.210 2.389 9.975 -1.8216 -1.1647 2.6650 55399TIP3 OH276259 5.778 2.555 12.981 0.8951 0.4407 -0.4611 55399TIP3 H176260 5.700 2.605 13.004 -0.8234 -2.0760 -0.5382 55399TIP3 H276261 5.789 2.569 12.887 -1.1460 -1.3211 -1.0291 55400TIP3 OH276262 5.800 2.590 14.871 -0.4993 -0.1717 0.0103 55400TIP3 H176263 5.793 2.626 14.960 0.4221 0.9172 -0.3438 55400TIP3 H276264 5.723 2.624 14.826 -0.7614 -0.4049 0.2736 55401TIP3 OH276265 7.474 9.148 12.779 -0.2539 -0.7806 0.2035 55401TIP3 H176266 7.486 9.199 12.860 -1.6618 -0.8292 0.4687 55401TIP3 H276267 7.529 9.192 12.715 0.7601 -0.6322 1.1389 55402TIP3 OH276268 0.704 4.528 7.594 0.3135 0.4125 0.4371 55402TIP3 H176269 0.631 4.561 7.647 -0.0374 1.1201 -0.4525 55402TIP3 H276270 0.703 4.583 7.515 0.5224 -0.9102 -0.5258 55403TIP3 OH276271 0.219 10.611 12.049 -0.2930 0.4577 0.0783 55403TIP3 H176272 0.211 10.672 11.976 1.8636 -1.6677 -2.1178 55403TIP3 H276273 0.311 10.585 12.049 -0.8755 -1.9450 1.5823 55404TIP3 OH276274 11.477 9.050 11.156 0.3209 -0.5942 -0.1785 55404TIP3 H176275 11.385 9.073 11.141 0.6427 3.0416 2.3314 55404TIP3 H276276 11.477 9.004 11.240 0.8781 0.7788 0.6034 55405TIP3 OH276277 3.505 9.564 12.756 -0.6231 -0.2009 0.1068 55405TIP3 H176278 3.517 9.474 12.787 -1.0769 -0.3593 -0.1573 55405TIP3 H276279 3.412 9.569 12.733 -0.8195 0.6257 1.0149 55406TIP3 OH276280 6.487 6.203 10.977 -0.0021 0.6944 -0.9056 55406TIP3 H176281 6.562 6.148 11.000 -0.2766 0.1712 -1.2441 55406TIP3 H276282 6.476 6.261 11.052 0.8348 0.8846 -0.9161 55407TIP3 OH276283 5.939 8.099 8.534 -0.3456 0.0571 0.6849 55407TIP3 H176284 6.004 8.157 8.573 -0.3803 1.2909 -0.9949 55407TIP3 H276285 5.855 8.142 8.552 -0.4142 0.2542 -0.0681 55408TIP3 OH276286 1.843 3.134 15.052 -0.7355 -0.0235 0.1022 55408TIP3 H176287 1.863 3.071 15.121 1.1829 0.6516 0.2313 55408TIP3 H276288 1.821 3.215 15.099 1.1669 0.6114 -0.0025 55409TIP3 OH276289 4.450 3.279 13.855 -0.2481 0.1652 0.2553 55409TIP3 H176290 4.436 3.253 13.764 0.3440 -0.2839 0.2868 55409TIP3 H276291 4.418 3.205 13.907 0.0541 0.1240 0.3870 55410TIP3 OH276292 0.574 8.751 11.497 -0.0034 -0.1730 0.3307 55410TIP3 H176293 0.627 8.777 11.572 2.3600 -3.0232 -0.1568 55410TIP3 H276294 0.558 8.657 11.510 -1.7117 -0.2106 -1.5159 55411TIP3 OH276295 6.418 10.620 11.120 -0.3033 -0.3812 0.6728 55411TIP3 H176296 6.357 10.673 11.068 0.3404 0.4971 0.7881 55411TIP3 H276297 6.384 10.531 11.113 -0.3641 -0.2576 -1.0587 55412TIP3 OH276298 3.545 4.282 14.346 -0.3815 -0.7758 -0.1927 55412TIP3 H176299 3.613 4.247 14.287 -0.6535 -2.3791 0.3964 55412TIP3 H276300 3.509 4.205 14.389 0.7653 0.3705 3.1675 55413TIP3 OH276301 8.241 6.969 8.576 -0.1897 0.6070 0.0806 55413TIP3 H176302 8.264 7.024 8.652 0.7565 1.2019 -0.6153 55413TIP3 H276303 8.152 6.939 8.595 0.0115 0.7742 1.4087 55414TIP3 OH276304 3.995 1.042 11.523 -0.0643 -0.0925 -0.3730 55414TIP3 H176305 3.916 1.095 11.529 -0.2594 -0.5184 1.1460 55414TIP3 H276306 3.983 0.973 11.588 1.0195 -0.8963 -0.9878 55415TIP3 OH276307 8.279 1.768 10.676 -0.0070 -0.0464 0.2637 55415TIP3 H176308 8.343 1.764 10.605 -0.8173 0.9006 -0.5399 55415TIP3 H276309 8.313 1.835 10.736 -0.3780 0.6724 -0.3138 55416TIP3 OH276310 3.207 5.599 15.087 0.4325 0.4563 -0.1508 55416TIP3 H176311 3.114 5.582 15.078 0.4561 0.2114 0.0359 55416TIP3 H276312 3.212 5.680 15.137 0.3186 0.6114 -0.3941 55417TIP3 OH276313 9.184 8.115 8.289 -0.2468 0.5194 -0.2704 55417TIP3 H176314 9.210 8.060 8.214 -0.1523 -0.0762 0.1885 55417TIP3 H276315 9.105 8.072 8.323 0.4131 0.0670 0.7214 55418TIP3 OH276316 10.551 7.079 13.360 0.4456 0.1092 0.4639 55418TIP3 H176317 10.468 7.062 13.405 0.8503 0.3607 1.3405 55418TIP3 H276318 10.533 7.063 13.268 -0.8834 1.2402 0.4988 55419TIP3 OH276319 9.706 11.468 7.975 0.8191 0.1095 0.6880 55419TIP3 H176320 9.653 11.513 8.041 -0.1304 -1.0826 0.7704 55419TIP3 H276321 9.689 11.375 7.989 0.2229 -0.1798 -1.4875 55420TIP3 OH276322 6.038 8.130 9.002 -0.0708 -0.5045 0.1522 55420TIP3 H176323 5.966 8.069 8.987 -0.7362 0.7812 -2.5932 55420TIP3 H276324 6.084 8.095 9.078 -2.9226 -1.9850 1.3596 55421TIP3 OH276325 6.881 4.353 9.170 -0.6099 -0.2909 0.0926 55421TIP3 H176326 6.796 4.395 9.166 0.1561 1.2494 -1.9264 55421TIP3 H276327 6.886 4.300 9.090 -0.4177 -2.0058 1.1738 55422TIP3 OH276328 4.256 0.986 8.128 -0.1425 -0.4672 -0.4928 55422TIP3 H176329 4.235 1.076 8.152 -0.1123 -0.0099 -2.0482 55422TIP3 H276330 4.226 0.978 8.037 0.9602 -1.6379 -0.7917 55423TIP3 OH276331 0.735 8.737 12.006 0.6740 -0.0294 0.0795 55423TIP3 H176332 0.684 8.786 12.070 -2.3960 -0.9705 -1.4404 55423TIP3 H276333 0.789 8.678 12.059 -1.9063 -0.9495 1.9147 55424TIP3 OH276334 4.636 8.948 9.988 0.6283 -0.0651 -0.3575 55424TIP3 H176335 4.655 9.023 9.932 0.5316 -0.9928 -1.6783 55424TIP3 H276336 4.646 8.872 9.931 0.8603 -1.0843 0.9781 55425TIP3 OH276337 4.355 9.237 11.254 -0.5661 -0.0783 0.5912 55425TIP3 H176338 4.406 9.284 11.188 0.3435 1.6367 2.3870 55425TIP3 H276339 4.411 9.164 11.280 -0.5357 -0.2259 0.1168 55426TIP3 OH276340 10.343 6.357 13.024 -0.1948 -0.3003 0.1365 55426TIP3 H176341 10.272 6.411 12.990 -0.2034 -0.8167 -0.6873 55426TIP3 H276342 10.317 6.267 13.005 0.1818 -0.5640 0.8000 55427TIP3 OH276343 2.935 5.387 9.939 -0.2131 0.3641 0.3605 55427TIP3 H176344 2.840 5.384 9.928 -0.0623 -0.1542 -0.9015 55427TIP3 H276345 2.959 5.299 9.968 0.1364 -0.2768 -1.7300 55428TIP3 OH276346 4.281 9.799 15.068 -0.0410 -0.6869 -0.0404 55428TIP3 H176347 4.210 9.855 15.098 0.7339 0.7009 -0.6762 55428TIP3 H276348 4.361 9.847 15.090 0.7081 -2.1352 0.5220 55429TIP3 OH276349 8.126 2.162 9.557 0.2127 0.2968 0.1103 55429TIP3 H176350 8.161 2.083 9.516 0.0050 -0.7481 1.8226 55429TIP3 H276351 8.034 2.166 9.529 0.1350 -0.2704 0.2757 55430TIP3 OH276352 7.697 6.194 10.942 0.1724 0.0810 -0.2100 55430TIP3 H176353 7.652 6.110 10.929 3.5213 -2.0468 0.5153 55430TIP3 H276354 7.736 6.187 11.029 -0.2393 2.9031 0.3024 55431TIP3 OH276355 7.625 6.768 13.318 -0.1312 0.5506 0.4661 55431TIP3 H176356 7.606 6.674 13.322 -2.0329 0.8691 -0.1168 55431TIP3 H276357 7.562 6.808 13.378 0.8480 1.4596 0.9274 55432TIP3 OH276358 4.918 8.034 11.582 0.1597 -0.6821 0.0143 55432TIP3 H176359 4.955 8.026 11.670 -2.1543 -1.9166 0.9761 55432TIP3 H276360 4.832 8.074 11.596 -0.0584 -0.4344 -1.7807 55433TIP3 OH276361 9.781 8.004 13.715 -0.0740 0.6651 -0.3708 55433TIP3 H176362 9.782 8.052 13.631 -0.3132 -0.3797 -0.9876 55433TIP3 H276363 9.715 8.049 13.767 -0.5514 0.7969 -1.0692 55434TIP3 OH276364 3.863 11.264 9.753 -0.2059 -0.0607 -0.3609 55434TIP3 H176365 3.891 11.189 9.807 -0.1050 0.7275 0.7154 55434TIP3 H276366 3.917 11.337 9.784 -0.2635 0.4538 -1.4421 55435TIP3 OH276367 6.143 11.041 9.536 0.1472 0.0351 0.0678 55435TIP3 H176368 6.114 10.957 9.572 1.6772 0.0701 1.5034 55435TIP3 H276369 6.121 11.105 9.604 3.8956 -0.0104 1.5673 55436TIP3 OH276370 1.703 5.557 14.657 0.0500 0.0674 -0.7184 55436TIP3 H176371 1.784 5.556 14.606 0.1527 1.3152 -0.6151 55436TIP3 H276372 1.726 5.510 14.738 1.1004 1.5210 -0.1186 55437TIP3 OH276373 6.951 3.096 13.730 0.1131 0.6913 0.7559 55437TIP3 H176374 7.045 3.101 13.713 0.3114 -0.6670 1.2719 55437TIP3 H276375 6.911 3.101 13.643 0.6389 1.4939 0.5492 55438TIP3 OH276376 6.896 9.667 9.283 0.1518 -0.1264 0.2700 55438TIP3 H176377 6.830 9.707 9.340 0.4512 0.8000 -0.0226 55438TIP3 H276378 6.961 9.630 9.343 0.6129 1.0924 0.5391 55439TIP3 OH276379 8.804 5.299 13.144 -0.3803 0.4251 0.2799 55439TIP3 H176380 8.718 5.260 13.159 -0.1585 0.1408 0.8413 55439TIP3 H276381 8.852 5.284 13.226 -0.1118 1.4106 0.3157 55440TIP3 OH276382 11.588 4.681 13.736 -0.7221 -0.8801 0.1492 55440TIP3 H176383 11.589 4.622 13.812 1.6354 -0.0337 0.8927 55440TIP3 H276384 11.534 4.755 13.763 -0.6835 -1.0336 0.6524 55441TIP3 OH276385 7.603 5.305 12.338 -0.8703 0.4493 -0.1130 55441TIP3 H176386 7.562 5.325 12.254 -0.3971 1.9197 -0.0109 55441TIP3 H276387 7.674 5.369 12.347 -1.9737 1.4560 2.1813 55442TIP3 OH276388 4.651 5.188 12.926 0.0783 0.5990 -0.3178 55442TIP3 H176389 4.560 5.220 12.927 -0.5460 -1.0452 -0.7216 55442TIP3 H276390 4.691 5.234 12.853 -0.5228 1.0805 -0.3624 55443TIP3 OH276391 6.242 8.201 14.505 -0.3038 -0.5750 0.3622 55443TIP3 H176392 6.169 8.154 14.465 0.2444 -0.9592 -0.2201 55443TIP3 H276393 6.320 8.156 14.471 0.2610 0.9888 -0.5158 55444TIP3 OH276394 4.716 6.461 14.253 -0.3399 0.3522 -0.2008 55444TIP3 H176395 4.786 6.518 14.285 1.2954 -1.2807 -0.7174 55444TIP3 H276396 4.761 6.388 14.211 -2.3706 -0.2336 -1.5315 55445TIP3 OH276397 4.580 3.124 10.982 -0.3109 -0.5787 -0.2152 55445TIP3 H176398 4.488 3.112 11.006 -0.2035 -2.6661 -0.6512 55445TIP3 H276399 4.580 3.201 10.926 -1.7238 -0.2732 0.1469 55446TIP3 OH276400 5.364 2.868 14.706 0.6234 0.3110 -0.1300 55446TIP3 H176401 5.421 2.795 14.730 -1.9210 -1.7942 -0.0480 55446TIP3 H276402 5.310 2.834 14.634 -1.1742 1.7987 0.4285 55447TIP3 OH276403 5.762 4.024 12.028 -0.2177 -0.0406 0.1771 55447TIP3 H176404 5.815 3.999 12.104 -0.2184 1.7853 0.8289 55447TIP3 H276405 5.735 4.114 12.046 -2.4927 -0.4664 -0.7353 55448TIP3 OH276406 9.020 5.626 10.090 0.2066 -0.1506 -0.0557 55448TIP3 H176407 8.975 5.615 10.005 0.8983 -0.9493 -0.3312 55448TIP3 H276408 9.108 5.655 10.067 1.5233 -3.5724 0.1213 55449TIP3 OH276409 7.318 7.039 10.337 -0.6624 0.1530 0.0851 55449TIP3 H176410 7.245 7.079 10.382 -2.9885 -3.0112 -0.5085 55449TIP3 H276411 7.378 7.012 10.408 0.0836 2.7948 0.5677 55450TIP3 OH276412 6.992 10.432 8.913 -0.3337 0.3074 -0.0926 55450TIP3 H176413 7.071 10.475 8.881 -0.4845 0.7103 0.0656 55450TIP3 H276414 6.920 10.485 8.879 -0.5316 0.0681 -0.0563 55451TIP3 OH276415 7.092 4.063 9.853 0.2491 -0.3499 0.0980 55451TIP3 H176416 7.021 4.005 9.881 -0.5370 1.0035 1.0864 55451TIP3 H276417 7.086 4.064 9.757 -1.3964 0.0720 0.1693 55452TIP3 OH276418 8.767 11.015 13.286 0.8675 0.3705 0.2406 55452TIP3 H176419 8.739 11.103 13.261 0.2287 0.8692 2.4643 55452TIP3 H276420 8.748 11.010 13.380 0.4204 -2.3238 0.0894 55453TIP3 OH276421 8.853 4.693 9.520 -0.0695 0.0461 -0.1198 55453TIP3 H176422 8.831 4.643 9.598 -1.0766 -0.9557 -1.0145 55453TIP3 H276423 8.806 4.776 9.530 -0.7542 -0.3522 0.0181 55454TIP3 OH276424 0.736 9.880 8.910 -0.4947 -0.1053 -0.4596 55454TIP3 H176425 0.709 9.795 8.873 -1.6526 0.2944 -0.5940 55454TIP3 H276426 0.797 9.858 8.979 -2.4865 -1.2353 1.0543 55455TIP3 OH276427 3.665 10.731 11.636 -0.1015 0.4340 0.0247 55455TIP3 H176428 3.631 10.817 11.660 -1.2460 -0.1321 0.5199 55455TIP3 H276429 3.728 10.710 11.706 -1.7482 -0.2250 1.3750 55456TIP3 OH276430 5.258 1.972 11.292 0.0161 0.5555 0.3431 55456TIP3 H176431 5.325 1.923 11.339 0.6722 1.1402 0.0272 55456TIP3 H276432 5.188 1.984 11.356 -0.2757 -0.9889 0.3632 55457TIP3 OH276433 9.477 10.076 7.210 -0.0321 0.9182 -0.1858 55457TIP3 H176434 9.427 10.142 7.257 -0.3254 1.4786 -1.2619 55457TIP3 H276435 9.548 10.124 7.167 2.3175 -0.0023 2.3414 55458TIP3 OH276436 3.336 1.786 7.808 0.0381 -0.4501 -0.1799 55458TIP3 H176437 3.260 1.834 7.774 -0.6013 -0.8279 0.6786 55458TIP3 H276438 3.411 1.821 7.759 -0.3423 1.7489 0.6922 55459TIP3 OH276439 0.063 2.202 8.505 0.0872 0.2724 0.2914 55459TIP3 H176440 0.097 2.270 8.447 1.0435 1.1867 1.8683 55459TIP3 H276441 0.135 2.183 8.565 -1.1064 -0.0949 1.6616 55460TIP3 OH276442 0.799 3.897 8.156 0.1222 -0.3303 0.1178 55460TIP3 H176443 0.746 3.974 8.175 0.0886 -0.1465 -0.6967 55460TIP3 H276444 0.872 3.929 8.104 2.5307 -0.1448 3.3194 55461TIP3 OH276445 10.361 11.326 11.987 -0.4003 -0.3735 0.3955 55461TIP3 H176446 10.375 11.390 12.056 -0.1266 -0.5903 0.5448 55461TIP3 H276447 10.360 11.242 12.032 0.8774 -0.6175 0.0266 55462TIP3 OH276448 7.804 4.517 12.141 0.1259 0.4606 -0.1872 55462TIP3 H176449 7.822 4.516 12.235 1.6947 -3.0828 -0.3569 55462TIP3 H276450 7.734 4.582 12.131 -1.3756 -0.2610 3.6902 55463TIP3 OH276451 10.059 10.608 8.985 0.6937 -0.1370 -0.2612 55463TIP3 H176452 9.966 10.619 8.967 1.0020 -0.6610 -2.6164 55463TIP3 H276453 10.086 10.693 9.021 -0.8995 -0.4262 1.7760 55464TIP3 OH276454 10.341 4.893 12.362 -0.2808 -0.2511 0.1459 55464TIP3 H176455 10.388 4.810 12.358 -2.2731 -1.4075 -0.0883 55464TIP3 H276456 10.278 4.889 12.290 0.2248 1.9145 -0.5219 55465TIP3 OH276457 0.408 6.364 8.494 -0.4926 0.1936 -0.3291 55465TIP3 H176458 0.397 6.324 8.580 0.3014 0.0575 -0.2886 55465TIP3 H276459 0.474 6.310 8.451 1.0602 1.7854 -0.0533 55466TIP3 OH276460 1.796 10.755 13.830 0.0912 -0.7862 -0.3103 55466TIP3 H176461 1.843 10.830 13.866 -0.2860 -0.8431 0.3116 55466TIP3 H276462 1.865 10.694 13.805 0.3512 -1.3847 1.7126 55467TIP3 OH276463 6.122 11.422 7.584 -0.4940 -0.7414 -0.0649 55467TIP3 H176464 6.148 11.331 7.594 -1.8167 -1.0312 0.9259 55467TIP3 H276465 6.027 11.422 7.595 -0.3615 0.9476 1.5410 55468TIP3 OH276466 9.129 10.867 13.089 -0.3863 -0.0824 0.2884 55468TIP3 H176467 9.140 10.818 13.008 0.0670 -1.6179 1.2254 55468TIP3 H276468 9.219 10.887 13.117 -0.5077 -0.1777 0.7557 55469TIP3 OH276469 9.833 0.753 8.806 0.3644 -0.2905 -0.2838 55469TIP3 H176470 9.825 0.734 8.899 1.7986 0.6253 0.0666 55469TIP3 H276471 9.781 0.832 8.792 -1.3664 -1.4392 -0.6825 55470TIP3 OH276472 0.619 8.086 12.708 -0.0103 0.1386 -0.2850 55470TIP3 H176473 0.533 8.120 12.682 -0.4122 -1.4497 -1.1391 55470TIP3 H276474 0.600 8.003 12.751 1.1414 -0.6989 -1.3362 55471TIP3 OH276475 2.308 3.532 8.817 0.5800 0.4321 0.4128 55471TIP3 H176476 2.282 3.620 8.845 1.4217 0.2646 1.8057 55471TIP3 H276477 2.400 3.540 8.793 -0.3153 0.8277 -3.6753 55472TIP3 OH276478 9.651 6.481 13.715 0.1641 -0.2233 -0.8728 55472TIP3 H176479 9.737 6.477 13.757 -0.5196 -0.6032 0.5265 55472TIP3 H276480 9.614 6.564 13.744 -0.0160 -0.1431 -1.3306 55473TIP3 OH276481 6.142 10.123 13.003 -0.4286 -0.2149 -0.2213 55473TIP3 H176482 6.116 10.180 12.931 -0.7756 -0.6275 -0.4313 55473TIP3 H276483 6.170 10.182 13.073 0.6786 0.1717 -0.9838 55474TIP3 OH276484 0.198 3.186 7.124 -0.5053 -0.0286 -0.3973 55474TIP3 H176485 0.132 3.152 7.062 -0.2160 -0.4173 -0.5000 55474TIP3 H276486 0.234 3.107 7.165 -1.6831 0.2702 1.3118 55475TIP3 OH276487 6.339 10.895 11.262 -0.2737 0.6059 0.3755 55475TIP3 H176488 6.280 10.965 11.289 0.0334 1.6307 -1.4488 55475TIP3 H276489 6.322 10.883 11.168 0.2993 -1.1837 0.4497 55476TIP3 OH276490 9.335 8.849 10.966 0.1659 -0.3228 0.3041 55476TIP3 H176491 9.372 8.786 11.028 -1.1519 -0.7627 0.6697 55476TIP3 H276492 9.254 8.808 10.937 0.4103 0.2082 -1.1778 55477TIP3 OH276493 8.334 7.871 9.881 0.3197 -0.0050 0.5278 55477TIP3 H176494 8.412 7.924 9.866 -0.4922 0.4219 -3.3400 55477TIP3 H276495 8.367 7.781 9.886 1.2147 0.3504 1.5558 55478TIP3 OH276496 10.013 5.583 7.409 -0.4353 0.1501 -0.1578 55478TIP3 H176497 10.084 5.617 7.356 0.9300 0.3548 1.7130 55478TIP3 H276498 9.943 5.564 7.346 2.2304 -2.9224 -2.5247 55479TIP3 OH276499 1.810 0.694 14.141 -0.1040 -0.6666 0.4498 55479TIP3 H176500 1.889 0.738 14.170 0.2950 -2.1717 1.7956 55479TIP3 H276501 1.837 0.604 14.125 -1.3543 -0.9964 0.0856 55480TIP3 OH276502 0.046 7.669 14.174 -0.6955 0.4670 -0.4496 55480TIP3 H176503 0.128 7.709 14.147 0.2627 -0.5738 0.7438 55480TIP3 H276504 0.073 7.598 14.232 -2.3038 -1.6425 -2.1192 55481TIP3 OH276505 6.108 7.006 14.333 0.3195 0.4814 0.3899 55481TIP3 H176506 6.024 7.040 14.361 -0.5787 -1.0745 -0.2875 55481TIP3 H276507 6.141 6.956 14.408 0.6989 1.1550 0.6831 55482TIP3 OH276508 6.878 2.903 13.902 -0.0465 0.2778 -0.0160 55482TIP3 H176509 6.915 2.963 13.838 -3.1421 -0.6275 -2.9513 55482TIP3 H276510 6.786 2.926 13.906 -1.0728 -3.2264 -0.1717 55483TIP3 OH276511 10.576 7.198 7.817 -0.5094 -0.4358 0.2622 55483TIP3 H176512 10.549 7.110 7.790 -1.2504 -0.4666 1.0713 55483TIP3 H276513 10.586 7.246 7.734 0.7279 -1.4857 -0.2408 55484TIP3 OH276514 3.134 10.431 9.494 0.2566 -0.5295 0.0062 55484TIP3 H176515 3.060 10.467 9.445 0.9276 1.7163 0.5756 55484TIP3 H276516 3.181 10.377 9.430 -0.2329 0.4120 -1.1783 55485TIP3 OH276517 1.610 8.087 13.489 0.0285 0.2075 0.3184 55485TIP3 H176518 1.701 8.060 13.480 -0.1335 -1.5033 2.8026 55485TIP3 H276519 1.560 8.014 13.451 -0.3140 -0.6880 2.3609 55486TIP3 OH276520 0.639 5.062 12.011 -0.0558 -0.0674 0.0689 55486TIP3 H176521 0.637 5.140 12.065 -2.5691 0.4946 -0.7013 55486TIP3 H276522 0.617 4.990 12.071 -1.7840 0.4117 0.0601 55487TIP3 OH276523 3.989 9.974 9.147 0.2677 -0.4744 0.2410 55487TIP3 H176524 3.932 9.963 9.223 0.5625 -0.3733 0.4756 55487TIP3 H276525 3.972 9.896 9.094 -1.0328 0.1636 -0.3151 55488TIP3 OH276526 7.161 9.182 11.366 -0.0519 0.1770 0.1491 55488TIP3 H176527 7.091 9.136 11.319 0.2200 0.5680 -0.6616 55488TIP3 H276528 7.240 9.132 11.347 -0.4126 -1.7123 3.0625 55489TIP3 OH276529 -0.014 5.162 12.775 -0.2283 -0.1704 -0.3211 55489TIP3 H176530 -0.029 5.106 12.851 -1.3531 -0.5683 -0.8063 55489TIP3 H276531 0.073 5.198 12.788 0.1888 -1.3843 0.4278 55490TIP3 OH276532 10.544 4.274 9.331 0.3676 -0.0395 0.3946 55490TIP3 H176533 10.551 4.186 9.369 -0.6871 -0.7092 -0.8625 55490TIP3 H276534 10.576 4.332 9.399 3.3540 -1.5495 0.4199 55491TIP3 OH276535 10.146 1.326 12.476 -0.2837 0.7230 0.0872 55491TIP3 H176536 10.196 1.383 12.533 0.0557 1.3446 -0.8036 55491TIP3 H276537 10.135 1.245 12.525 0.7551 0.9339 0.6775 55492TIP3 OH276538 8.898 3.684 11.001 -0.3811 0.0228 0.4498 55492TIP3 H176539 8.849 3.762 11.028 0.5480 1.2956 -1.3685 55492TIP3 H276540 8.911 3.635 11.082 -2.1475 1.0749 1.4336 55493TIP3 OH276541 9.765 5.143 9.308 -0.2448 -0.1091 -0.4444 55493TIP3 H176542 9.837 5.105 9.258 -1.1356 -1.8275 -0.5207 55493TIP3 H276543 9.802 5.161 9.395 1.1214 2.2269 -1.4077 55494TIP3 OH276544 2.487 9.691 11.101 -0.5543 0.3507 0.1630 55494TIP3 H176545 2.393 9.692 11.120 -0.8936 0.3530 -1.4274 55494TIP3 H276546 2.495 9.734 11.016 0.9456 0.7454 0.4753 55495TIP3 OH276547 1.356 5.493 10.484 -0.0761 -0.0750 0.5979 55495TIP3 H176548 1.415 5.453 10.547 -0.6661 -0.6135 0.8114 55495TIP3 H276549 1.399 5.575 10.460 0.5971 -0.3056 0.9972 55496TIP3 OH276550 3.543 3.293 7.886 -0.1717 0.7535 -0.0857 55496TIP3 H176551 3.585 3.250 7.960 -1.0741 1.3678 0.8145 55496TIP3 H276552 3.571 3.243 7.810 0.8078 0.1313 0.6676 55497TIP3 OH276553 10.805 1.646 12.196 -0.4463 0.2823 -0.0923 55497TIP3 H176554 10.783 1.716 12.258 1.8092 0.0480 1.0956 55497TIP3 H276555 10.746 1.575 12.219 -1.3224 1.0609 0.1217 55498TIP3 OH276556 11.449 5.974 14.379 0.7897 0.6988 -0.2604 55498TIP3 H176557 11.462 5.927 14.461 0.0859 1.3593 0.2456 55498TIP3 H276558 11.535 6.010 14.359 0.9156 0.7413 0.3252 55499TIP3 OH276559 9.211 2.609 11.560 0.2042 1.1894 -0.1262 55499TIP3 H176560 9.154 2.554 11.506 -0.0986 -0.2013 1.5430 55499TIP3 H276561 9.166 2.693 11.565 -0.6276 0.7810 -0.5843 55500TIP3 OH276562 10.412 8.565 8.114 -0.4583 0.1919 0.2212 55500TIP3 H176563 10.353 8.622 8.063 1.3563 1.3470 -0.7126 55500TIP3 H276564 10.354 8.501 8.155 -2.3192 1.0625 -0.9002 55501TIP3 OH276565 10.334 10.028 11.278 0.2882 0.2915 -0.4351 55501TIP3 H176566 10.305 9.943 11.309 0.9340 0.8591 1.9365 55501TIP3 H276567 10.265 10.089 11.305 0.8990 0.8228 -0.0460 55502TIP3 OH276568 1.895 8.818 9.227 -0.2299 -0.2054 -0.1755 55502TIP3 H176569 1.910 8.843 9.318 0.0735 -0.1455 -0.2434 55502TIP3 H276570 1.909 8.723 9.225 0.3849 -0.1134 -0.2901 55503TIP3 OH276571 5.722 10.558 12.622 0.5504 -0.4133 -0.5171 55503TIP3 H176572 5.726 10.576 12.528 2.4501 -1.3776 -0.6701 55503TIP3 H276573 5.742 10.643 12.662 -2.1425 0.4733 -0.8727 55504TIP3 OH276574 2.821 8.879 11.267 -0.4693 0.6257 -0.4674 55504TIP3 H176575 2.899 8.859 11.215 -0.5984 -0.3553 -0.3171 55504TIP3 H276576 2.854 8.919 11.347 -0.1616 0.7849 -0.6764 55505TIP3 OH276577 10.861 2.329 14.181 0.4961 -0.2322 -0.0270 55505TIP3 H176578 10.866 2.414 14.139 -0.8780 -0.1959 -0.1438 55505TIP3 H276579 10.842 2.268 14.110 -0.5872 -0.3398 0.3460 55506TIP3 OH276580 10.809 3.892 7.663 -0.5335 0.3514 0.4712 55506TIP3 H176581 10.745 3.925 7.600 0.8120 2.5125 0.1068 55506TIP3 H276582 10.870 3.841 7.609 -0.8999 -0.1181 0.4986 55507TIP3 OH276583 10.951 7.200 8.884 -0.5249 -0.1152 -0.3938 55507TIP3 H176584 10.973 7.112 8.915 -0.7332 -0.2803 -0.7226 55507TIP3 H276585 11.021 7.221 8.822 -0.0454 0.2602 0.2540 55508TIP3 OH276586 10.270 0.599 11.431 0.2204 -0.3400 -0.0416 55508TIP3 H176587 10.299 0.672 11.486 1.4710 0.3983 -1.6007 55508TIP3 H276588 10.262 0.637 11.344 -0.7842 -1.6996 -0.5774 55509TIP3 OH276589 4.109 3.862 7.926 0.3279 0.0958 -0.6212 55509TIP3 H176590 4.030 3.810 7.915 1.0163 -0.8625 -1.2303 55509TIP3 H276591 4.181 3.800 7.912 1.1861 1.0210 -0.4622 55510TIP3 OH276592 1.717 4.244 10.973 -0.9528 -0.4794 0.4868 55510TIP3 H176593 1.653 4.312 10.993 0.0537 0.8242 -0.5769 55510TIP3 H276594 1.665 4.173 10.934 -2.1154 -0.6755 2.2475 55511TIP3 OH276595 8.861 1.571 11.682 -0.5819 0.7992 0.2381 55511TIP3 H176596 8.862 1.573 11.586 -1.6626 -0.4567 0.1735 55511TIP3 H276597 8.842 1.480 11.704 -0.2867 1.0543 1.6587 55512TIP3 OH276598 1.874 9.843 13.517 -0.4615 -0.6380 -0.1153 55512TIP3 H176599 1.857 9.783 13.589 -0.8587 -1.4602 -0.8767 55512TIP3 H276600 1.793 9.845 13.467 0.0785 -0.7308 -1.0123 55513TIP3 OH276601 1.457 4.829 12.076 0.0347 -0.2058 0.2847 55513TIP3 H176602 1.544 4.791 12.086 -0.6966 -2.2437 -0.4474 55513TIP3 H276603 1.441 4.875 12.158 1.4615 -0.5056 0.7561 55514TIP3 OH276604 7.685 1.249 12.575 -0.3594 -0.8045 -1.1318 55514TIP3 H176605 7.708 1.285 12.489 1.5195 0.3186 -0.2176 55514TIP3 H276606 7.742 1.295 12.636 -1.8812 -1.3424 0.7817 55515TIP3 OH276607 4.375 7.108 10.350 0.0627 -0.3573 0.1592 55515TIP3 H176608 4.397 7.069 10.265 -0.1493 -1.1981 0.4793 55515TIP3 H276609 4.415 7.049 10.414 -1.8637 -1.1247 0.7189 55516TIP3 OH276610 8.798 7.192 7.824 0.6226 0.5627 0.3720 55516TIP3 H176611 8.844 7.186 7.740 -2.2679 0.6351 -1.3785 55516TIP3 H276612 8.712 7.152 7.807 0.2643 -0.3612 3.6385 55517TIP3 OH276613 3.483 4.356 10.894 0.3393 0.3804 -0.3252 55517TIP3 H176614 3.447 4.352 10.982 -1.0114 0.5802 -0.8442 55517TIP3 H276615 3.576 4.334 10.905 0.1717 0.2889 1.1146 55518TIP3 OH276616 5.156 4.830 12.842 -0.3392 0.2481 0.2681 55518TIP3 H176617 5.084 4.855 12.900 -1.1422 1.5368 -1.1986 55518TIP3 H276618 5.127 4.859 12.755 2.2403 1.4025 -0.2795 55519TIP3 OH276619 6.066 4.890 15.688 0.1060 -0.1378 -0.2998 55519TIP3 H176620 6.099 4.957 15.748 -0.2894 -0.2035 -0.0101 55519TIP3 H276621 6.025 4.824 15.744 1.2681 -1.0793 -0.5088 55520TIP3 OH276622 3.316 9.784 9.105 0.0430 0.2902 0.2059 55520TIP3 H176623 3.251 9.714 9.112 0.7469 -0.4282 -0.2517 55520TIP3 H276624 3.299 9.824 9.020 -0.2509 0.5700 0.3936 55521TIP3 OH276625 4.712 9.735 12.017 0.1197 -0.3768 -0.0116 55521TIP3 H176626 4.648 9.783 11.964 0.4691 -1.1096 -1.1228 55521TIP3 H276627 4.678 9.740 12.106 -1.9058 -1.4073 -0.6781 55522TIP3 OH276628 11.198 0.897 11.306 0.4115 -0.5076 -0.1431 55522TIP3 H176629 11.167 0.832 11.244 -2.0630 -0.6636 1.1418 55522TIP3 H276630 11.201 0.850 11.390 2.1036 0.1267 0.2042 55523TIP3 OH276631 4.134 2.252 8.292 -0.0411 0.3412 0.3043 55523TIP3 H176632 4.190 2.215 8.224 0.1421 1.9733 -0.4842 55523TIP3 H276633 4.054 2.200 8.288 0.5073 -0.4772 -0.2030 55524TIP3 OH276634 7.906 1.682 14.517 0.3461 -0.0749 -0.2526 55524TIP3 H176635 7.873 1.685 14.607 -1.4800 -0.1490 -0.8680 55524TIP3 H276636 7.850 1.617 14.474 2.0975 -1.0811 -1.1267 55525TIP3 OH276637 10.665 1.048 10.634 -0.6319 -0.5388 0.0025 55525TIP3 H176638 10.610 0.999 10.695 -0.3766 1.6542 2.1547 55525TIP3 H276639 10.752 1.009 10.642 -0.4133 0.2173 1.7326 55526TIP3 OH276640 2.487 3.047 13.948 0.5107 0.2286 -0.3870 55526TIP3 H176641 2.521 3.106 14.016 -0.3199 -2.1230 2.2323 55526TIP3 H276642 2.503 3.095 13.867 1.0206 3.5006 1.4240 55527TIP3 OH276643 11.154 8.262 7.844 0.7504 -0.1216 -0.3288 55527TIP3 H176644 11.164 8.215 7.762 -1.7787 0.8307 -1.2861 55527TIP3 H276645 11.237 8.309 7.856 2.0525 -2.1291 -1.0431 55528TIP3 OH276646 8.170 3.576 12.771 0.7245 0.1448 -0.2062 55528TIP3 H176647 8.246 3.555 12.826 1.6382 0.3430 -1.3496 55528TIP3 H276648 8.127 3.649 12.816 2.2994 1.2845 -0.4732 55529TIP3 OH276649 4.137 10.889 9.581 -0.4380 -0.0941 -0.0515 55529TIP3 H176650 4.096 10.954 9.523 0.8846 0.8364 0.0118 55529TIP3 H276651 4.203 10.846 9.526 0.1121 0.0689 0.4793 55530TIP3 OH276652 0.985 10.899 7.451 0.4725 0.1872 -0.1766 55530TIP3 H176653 0.944 10.812 7.443 -2.2213 1.3611 -0.3443 55530TIP3 H276654 0.966 10.926 7.541 0.5484 0.9469 -0.3858 55531TIP3 OH276655 7.874 11.211 13.383 -0.0054 -0.4810 0.3700 55531TIP3 H176656 7.800 11.159 13.413 0.1156 -1.0391 -0.2745 55531TIP3 H276657 7.884 11.188 13.290 0.1035 0.6286 0.0935 55532TIP3 OH276658 10.044 8.212 13.959 -0.7039 0.5195 0.4893 55532TIP3 H176659 9.992 8.278 14.006 -0.2337 0.4905 1.0597 55532TIP3 H276660 10.088 8.163 14.028 1.0952 1.3562 -0.0021 55533TIP3 OH276661 3.714 2.808 8.334 0.9759 -0.4732 -0.2147 55533TIP3 H176662 3.659 2.842 8.264 -0.0931 -1.7826 -0.0649 55533TIP3 H276663 3.694 2.863 8.410 2.5554 1.3083 -1.0200 55534TIP3 OH276664 0.186 0.678 13.775 0.0239 -0.1029 -0.2287 55534TIP3 H176665 0.260 0.714 13.823 -1.2773 0.1009 1.7215 55534TIP3 H276666 0.226 0.636 13.698 2.2797 -1.1558 1.4055 55535TIP3 OH276667 8.837 2.281 12.772 -0.1214 0.0633 0.5012 55535TIP3 H176668 8.791 2.245 12.696 0.5051 0.7638 -0.2407 55535TIP3 H276669 8.885 2.207 12.808 -0.1210 -0.2022 -0.0312 55536TIP3 OH276670 2.942 8.503 8.549 -0.3591 -0.0330 0.5185 55536TIP3 H176671 2.970 8.541 8.633 2.1070 -0.1526 -0.1585 55536TIP3 H276672 2.990 8.552 8.483 -2.5730 0.3306 -0.9253 55537TIP3 OH276673 2.194 0.381 8.996 -0.0223 0.0499 0.2916 55537TIP3 H176674 2.177 0.442 9.068 -0.0006 1.3828 -0.7865 55537TIP3 H276675 2.112 0.334 8.984 -0.1885 0.1936 0.8406 55538TIP3 OH276676 1.443 4.697 9.107 -0.1798 -0.1200 -0.2881 55538TIP3 H176677 1.522 4.747 9.130 -0.2324 0.2487 -0.8854 55538TIP3 H276678 1.427 4.719 9.015 -0.0842 -1.4129 -0.6301 55539TIP3 OH276679 10.891 4.018 13.645 -0.4162 -0.0492 -0.7387 55539TIP3 H176680 10.803 4.049 13.663 -0.5730 -0.5733 -0.5957 55539TIP3 H276681 10.880 3.925 13.623 -0.0194 0.0996 -1.6500 55540TIP3 OH276682 0.945 6.133 9.029 0.0742 -0.2408 0.2230 55540TIP3 H176683 1.034 6.151 9.060 -0.7521 0.0205 2.6245 55540TIP3 H276684 0.931 6.198 8.960 1.4404 0.2945 0.3992 55541TIP3 OH276685 11.301 9.777 12.611 0.3056 -0.0949 -0.6625 55541TIP3 H176686 11.280 9.758 12.520 -2.0294 1.0672 -0.4275 55541TIP3 H276687 11.282 9.696 12.658 1.4531 -0.6765 -1.1517 55542TIP3 OH276688 2.643 0.371 8.927 -0.3102 0.1685 -0.1914 55542TIP3 H176689 2.573 0.410 8.874 -2.5824 -2.8176 0.3489 55542TIP3 H276690 2.683 0.305 8.869 -0.3971 -0.6376 0.6527 55543TIP3 OH276691 5.685 6.840 13.557 0.0896 0.4500 -0.0980 55543TIP3 H176692 5.739 6.908 13.516 -0.6031 1.2392 0.2633 55543TIP3 H276693 5.613 6.888 13.597 0.6977 -0.2680 2.0155 55544TIP3 OH276694 9.559 0.965 11.703 0.2147 -0.0271 0.2065 55544TIP3 H176695 9.602 1.025 11.764 2.3573 0.8480 -2.0094 55544TIP3 H276696 9.478 1.009 11.679 1.5601 1.9080 -1.0754 55545TIP3 OH276697 7.632 3.664 12.069 -0.4488 0.1031 -0.7515 55545TIP3 H176698 7.671 3.583 12.100 -0.8540 0.2121 0.0646 55545TIP3 H276699 7.640 3.660 11.973 -1.3609 -1.3568 -0.7961 55546TIP3 OH276700 7.222 7.645 13.602 0.0549 -0.5539 -0.0758 55546TIP3 H176701 7.272 7.606 13.673 2.2108 -0.5559 -1.5065 55546TIP3 H276702 7.183 7.724 13.641 0.2768 -1.1322 1.3689 55547TIP3 OH276703 6.979 8.769 14.249 0.1119 -0.0216 0.4871 55547TIP3 H176704 7.017 8.696 14.298 0.6556 0.0366 0.1509 55547TIP3 H276705 6.906 8.729 14.201 -0.3994 -0.0872 1.2966 55548TIP3 OH276706 11.583 9.568 8.170 -0.2805 -0.3762 0.3966 55548TIP3 H176707 11.543 9.567 8.083 -0.3069 -0.0661 0.4057 55548TIP3 H276708 11.558 9.652 8.207 -0.6486 -0.6979 0.8814 55549TIP3 OH276709 0.168 10.276 8.726 0.4060 0.1672 0.3267 55549TIP3 H176710 0.081 10.292 8.763 -1.1563 -1.9013 -2.1510 55549TIP3 H276711 0.202 10.201 8.775 0.3196 0.2632 0.5368 55550TIP3 OH276712 9.666 6.188 11.869 0.2909 0.6343 -0.1172 55550TIP3 H176713 9.718 6.243 11.927 1.2845 0.3775 -0.7433 55550TIP3 H276714 9.711 6.103 11.870 -0.8276 0.0195 0.2993 55551TIP3 OH276715 9.063 3.439 7.880 -0.1012 -0.3324 -0.7380 55551TIP3 H176716 9.117 3.506 7.921 -2.3677 1.5887 -0.6278 55551TIP3 H276717 9.109 3.415 7.800 0.8741 1.2713 -0.6975 55552TIP3 OH276718 8.708 8.653 13.486 0.1518 -0.6033 0.2218 55552TIP3 H176719 8.767 8.680 13.557 0.8202 -0.7381 -0.2652 55552TIP3 H276720 8.764 8.651 13.409 -0.6734 -0.0079 -0.4049 55553TIP3 OH276721 4.836 11.028 9.082 -0.1149 -0.4818 -0.0248 55553TIP3 H176722 4.776 11.077 9.138 -0.4650 -1.1020 0.1593 55553TIP3 H276723 4.788 11.015 9.001 0.4035 0.4427 -0.4980 55554TIP3 OH276724 3.051 6.587 14.771 0.0690 -0.2230 -0.5454 55554TIP3 H176725 3.087 6.527 14.836 0.5545 1.2535 0.5933 55554TIP3 H276726 3.117 6.590 14.702 0.7205 0.0955 0.0748 55555TIP3 OH276727 6.455 7.287 10.144 0.0954 0.3765 0.0354 55555TIP3 H176728 6.503 7.242 10.213 1.6094 1.9975 0.1054 55555TIP3 H276729 6.521 7.305 10.077 -0.4920 2.2688 -0.0767 55556TIP3 OH276730 7.593 6.188 9.432 0.3629 0.1059 -0.2731 55556TIP3 H176731 7.615 6.194 9.339 0.3533 -1.3369 -0.3935 55556TIP3 H276732 7.631 6.267 9.471 0.0191 0.9294 -1.5507 55557TIP3 OH276733 4.273 8.172 11.595 0.0950 0.0079 -0.8541 55557TIP3 H176734 4.201 8.118 11.628 -0.5394 1.6146 0.5181 55557TIP3 H276735 4.330 8.110 11.550 -1.2086 -1.6057 -0.3903 55558TIP3 OH276736 3.493 9.180 14.361 -0.4154 0.3504 -0.2403 55558TIP3 H176737 3.419 9.157 14.304 0.0930 -1.7421 -0.1481 55558TIP3 H276738 3.524 9.096 14.395 2.0966 1.1425 -0.3687 55559TIP3 OH276739 6.689 7.506 14.736 0.1725 -0.5405 0.2447 55559TIP3 H176740 6.721 7.417 14.752 0.4244 -0.1518 2.1234 55559TIP3 H276741 6.764 7.553 14.702 0.2792 -0.8216 0.0877 55560TIP3 OH276742 1.727 9.588 9.364 0.3968 -0.1363 0.7709 55560TIP3 H176743 1.775 9.654 9.314 -0.0177 -0.0567 0.4685 55560TIP3 H276744 1.790 9.518 9.377 0.6029 -0.0263 0.3878 55561TIP3 OH276745 6.363 0.290 12.114 0.8294 -0.0673 0.3350 55561TIP3 H176746 6.307 0.214 12.099 -1.6529 1.8582 -0.9926 55561TIP3 H276747 6.416 0.298 12.035 0.0795 0.3323 -0.1406 55562TIP3 OH276748 2.521 10.576 14.176 -0.0091 -0.3928 -0.1293 55562TIP3 H176749 2.504 10.649 14.237 0.0383 -1.2505 0.9397 55562TIP3 H276750 2.534 10.619 14.092 -0.9760 0.7773 0.2708 55563TIP3 OH276751 3.161 5.142 14.073 0.3701 0.2198 0.4242 55563TIP3 H176752 3.140 5.130 13.981 0.2302 1.0231 0.3437 55563TIP3 H276753 3.222 5.215 14.074 -0.3977 0.8750 1.0404 55564TIP3 OH276754 1.972 9.717 14.117 -0.0232 0.5733 -0.1447 55564TIP3 H176755 1.980 9.806 14.082 0.1346 0.4057 -0.5369 55564TIP3 H276756 2.041 9.668 14.072 0.0360 0.3045 0.2399 55565TIP3 OH276757 7.123 6.787 12.209 -0.3165 -0.3104 0.3198 55565TIP3 H176758 7.067 6.840 12.266 0.9194 -0.3523 1.6328 55565TIP3 H276759 7.107 6.697 12.236 -0.3099 -0.3965 0.0450 55566TIP3 OH276760 2.963 2.923 8.537 -0.1689 0.0507 -0.0370 55566TIP3 H176761 2.892 2.949 8.479 1.8726 2.3244 -1.7481 55566TIP3 H276762 3.017 2.865 8.484 0.1303 -0.3169 0.6572 55567TIP3 OH276763 8.720 10.970 10.758 -0.3882 -0.1915 0.0189 55567TIP3 H176764 8.810 10.998 10.737 -0.2585 -0.2807 0.4595 55567TIP3 H276765 8.682 10.950 10.672 -0.6477 1.8111 -0.3729 55568TIP3 OH276766 2.066 11.048 11.967 0.1235 -0.0935 -0.5748 55568TIP3 H176767 2.062 11.014 12.057 2.4055 1.9868 0.4246 55568TIP3 H276768 2.130 10.993 11.923 0.8662 0.3891 -0.1326 55569TIP3 OH276769 2.695 8.628 12.112 0.1498 0.0990 -0.0423 55569TIP3 H176770 2.659 8.669 12.190 0.0169 -1.4476 0.7443 55569TIP3 H276771 2.750 8.557 12.146 1.3914 0.4017 -1.3118 55570TIP3 OH276772 10.329 0.290 10.434 0.3064 -0.0906 -0.0238 55570TIP3 H176773 10.285 0.317 10.514 0.5561 0.5146 -0.0839 55570TIP3 H276774 10.422 0.284 10.459 0.2030 -1.5113 0.1486 55571TIP3 OH276775 1.591 8.241 8.522 -0.5509 0.3696 -0.0243 55571TIP3 H176776 1.667 8.229 8.579 -0.4095 0.3028 -0.2267 55571TIP3 H276777 1.625 8.292 8.448 -0.3121 -1.0586 -0.9312 55572TIP3 OH276778 10.076 2.262 10.984 -0.0976 -0.2839 -0.1019 55572TIP3 H176779 10.070 2.273 10.889 -0.0586 -0.3187 -0.1081 55572TIP3 H276780 10.044 2.345 11.020 -2.7491 -1.2491 -0.0866 55573TIP3 OH276781 4.724 3.527 14.767 0.4778 0.4604 -0.5907 55573TIP3 H176782 4.737 3.476 14.686 -0.8654 -0.0649 -0.4916 55573TIP3 H276783 4.770 3.609 14.750 3.9479 -1.2232 -0.2158 55574TIP3 OH276784 6.051 5.356 14.760 0.1143 0.4709 -0.5040 55574TIP3 H176785 5.956 5.339 14.758 0.4470 -1.7141 -0.9550 55574TIP3 H276786 6.071 5.389 14.672 -0.1628 0.5366 -0.5462 55575TIP3 OH276787 0.037 4.768 7.978 0.3974 -0.4403 -0.6699 55575TIP3 H176788 0.111 4.707 7.978 -0.0849 -1.0722 0.6128 55575TIP3 H276789 0.066 4.841 8.031 0.4889 -0.1732 -1.0848 55576TIP3 OH276790 10.719 9.329 13.999 0.1577 0.3154 -0.0948 55576TIP3 H176791 10.735 9.295 13.911 -1.4339 2.0487 -1.1202 55576TIP3 H276792 10.626 9.312 14.015 -0.0532 1.8036 0.4076 55577TIP3 OH276793 2.705 6.952 8.412 -0.4074 -0.1719 0.3955 55577TIP3 H176794 2.666 6.911 8.490 -0.5708 -1.2507 -0.2346 55577TIP3 H276795 2.794 6.918 8.410 -0.0068 0.8169 0.7787 55578TIP3 OH276796 7.849 6.136 14.415 0.4878 -0.0529 0.3513 55578TIP3 H176797 7.908 6.061 14.419 0.8645 0.2307 0.1094 55578TIP3 H276798 7.841 6.165 14.506 1.3331 0.3843 0.2926 55579TIP3 OH276799 5.328 11.397 9.950 -0.3414 -0.0165 0.0648 55579TIP3 H176800 5.362 11.363 9.867 1.1233 -0.1711 0.7062 55579TIP3 H276801 5.290 11.482 9.927 -1.5625 -0.8222 -1.0664 55580TIP3 OH276802 9.788 1.003 12.540 -0.6832 -0.1926 -0.6850 55580TIP3 H176803 9.800 1.098 12.545 1.8938 -0.4848 -0.2073 55580TIP3 H276804 9.727 0.983 12.611 -0.0431 0.9342 0.2210 55581TIP3 OH276805 10.601 11.064 15.146 0.1538 -0.1924 0.0469 55581TIP3 H176806 10.639 10.986 15.103 0.1751 0.7424 -1.7141 55581TIP3 H276807 10.640 11.138 15.099 -0.8237 0.8684 0.8672 55582TIP3 OH276808 5.772 5.999 10.921 -0.0148 -0.1420 0.6896 55582TIP3 H176809 5.843 6.024 10.980 -0.5282 -0.5359 1.4983 55582TIP3 H276810 5.809 5.932 10.865 0.5588 0.4249 0.3730 55583TIP3 OH276811 2.164 7.175 15.194 -0.2399 -0.2776 -0.1141 55583TIP3 H176812 2.249 7.134 15.180 -0.6744 -1.7896 1.3601 55583TIP3 H276813 2.102 7.102 15.193 -1.2448 0.5266 1.0341 55584TIP3 OH276814 0.643 7.669 10.370 0.3381 -0.1092 0.3644 55584TIP3 H176815 0.599 7.680 10.455 2.5795 0.9005 1.4672 55584TIP3 H276816 0.664 7.575 10.366 1.5347 0.0699 1.6627 55585TIP3 OH276817 6.304 5.959 11.329 0.3141 0.4981 0.1821 55585TIP3 H176818 6.349 6.042 11.344 -2.1800 2.1134 -0.5875 55585TIP3 H276819 6.254 5.944 11.410 0.8164 -0.3323 0.3510 55586TIP3 OH276820 5.868 7.153 10.165 0.5280 -0.2054 0.4495 55586TIP3 H176821 5.941 7.103 10.128 0.2608 -0.7683 0.6734 55586TIP3 H276822 5.867 7.130 10.258 0.8749 0.8069 0.7135 55587TIP3 OH276823 8.071 6.554 11.304 -0.1873 -0.1685 -0.3172 55587TIP3 H176824 7.998 6.495 11.288 -1.0860 0.6494 0.5688 55587TIP3 H276825 8.115 6.517 11.381 -0.3608 -0.0474 -0.1585 55588TIP3 OH276826 9.468 7.994 13.152 0.1422 -0.4443 0.0854 55588TIP3 H176827 9.540 8.057 13.159 -0.3755 0.6333 -2.8471 55588TIP3 H276828 9.402 8.040 13.101 -2.7188 -1.4144 2.6085 55589TIP3 OH276829 3.627 7.340 10.106 0.3585 -0.1745 -0.7926 55589TIP3 H176830 3.634 7.272 10.172 1.2047 1.4080 0.8339 55589TIP3 H276831 3.537 7.332 10.073 -0.4095 -0.4570 1.2005 55590TIP3 OH276832 9.534 9.601 8.893 -0.0738 0.0864 0.1427 55590TIP3 H176833 9.617 9.628 8.853 -0.3941 1.1219 0.1414 55590TIP3 H276834 9.498 9.537 8.831 0.1167 0.5963 -0.5099 55591TIP3 OH276835 6.116 0.061 12.104 -0.1262 0.2552 -0.0109 55591TIP3 H176836 6.122 -0.034 12.117 -2.3087 0.1824 0.7463 55591TIP3 H276837 6.151 0.074 12.015 0.6328 -1.1766 0.0347 55592TIP3 OH276838 9.369 9.457 6.710 -0.5622 0.0162 0.1766 55592TIP3 H176839 9.291 9.466 6.765 0.0278 -1.2433 1.2938 55592TIP3 H276840 9.439 9.497 6.761 -0.3100 0.4122 -0.4639 55593TIP3 OH276841 9.577 5.353 14.468 -0.1931 -0.4015 0.4890 55593TIP3 H176842 9.621 5.269 14.460 1.0334 0.2844 -0.5288 55593TIP3 H276843 9.578 5.389 14.380 -0.4994 0.7688 0.9393 55594TIP3 OH276844 7.821 9.098 11.478 0.6480 0.3306 -0.3493 55594TIP3 H176845 7.792 9.179 11.521 0.2424 0.2759 -0.5181 55594TIP3 H276846 7.903 9.075 11.523 1.2923 1.3629 -0.9529 55595TIP3 OH276847 7.238 0.334 12.609 0.4478 -0.0163 0.2086 55595TIP3 H176848 7.269 0.243 12.612 0.6666 0.0768 0.7437 55595TIP3 H276849 7.309 0.386 12.646 0.0085 0.2905 0.6338 55596TIP3 OH276850 3.793 9.666 11.817 -0.0307 0.2039 0.7241 55596TIP3 H176851 3.884 9.697 11.814 -0.1387 0.5227 0.6257 55596TIP3 H276852 3.791 9.604 11.889 0.2112 0.3786 0.8844 55597TIP3 OH276853 8.427 7.954 12.588 -0.5880 0.3657 0.1975 55597TIP3 H176854 8.337 7.987 12.584 -0.5469 0.4190 -0.6506 55597TIP3 H276855 8.462 7.971 12.500 0.7894 1.8692 0.9723 55598TIP3 OH276856 1.498 8.062 12.739 -0.0932 -0.1045 -0.3271 55598TIP3 H176857 1.527 8.051 12.648 -0.0587 -0.0744 -0.3196 55598TIP3 H276858 1.472 8.154 12.744 1.5611 0.3828 0.1612 55599TIP3 OH276859 7.457 4.040 11.298 0.1360 -0.0117 -0.1219 55599TIP3 H176860 7.493 4.126 11.281 0.2119 0.3260 1.5711 55599TIP3 H276861 7.527 3.992 11.342 -0.8049 0.0703 1.5862 55600TIP3 OH276862 1.477 0.031 11.521 0.2142 0.3471 0.0487 55600TIP3 H176863 1.414 0.088 11.477 -0.7935 -0.7287 0.0470 55600TIP3 H276864 1.562 0.070 11.501 -0.4188 1.6435 -0.2314 55601TIP3 OH276865 10.817 6.347 7.881 -0.2497 -0.6832 -1.2023 55601TIP3 H176866 10.743 6.403 7.903 -0.7844 -2.5584 2.5843 55601TIP3 H276867 10.895 6.398 7.904 -0.6980 -0.9893 1.2615 55602TIP3 OH276868 0.019 10.260 10.976 -0.3649 0.0752 0.0562 55602TIP3 H176869 0.061 10.328 10.924 -1.0443 1.0540 0.7420 55602TIP3 H276870 -0.048 10.223 10.918 -1.3564 1.3972 0.3205 55603TIP3 OH276871 5.252 5.494 9.150 0.2062 -0.1198 0.5291 55603TIP3 H176872 5.271 5.403 9.174 0.7365 0.5742 3.0718 55603TIP3 H276873 5.169 5.514 9.193 0.1689 0.6326 0.1302 55604TIP3 OH276874 7.354 3.085 9.074 -0.3967 0.0998 0.4392 55604TIP3 H176875 7.270 3.099 9.030 -0.0526 -0.6756 -0.4891 55604TIP3 H276876 7.330 3.060 9.163 -1.1232 0.8508 0.4692 55605TIP3 OH276877 8.617 4.016 9.612 -0.8455 -0.7631 0.1120 55605TIP3 H176878 8.615 4.088 9.549 0.3954 -1.9063 -1.3141 55605TIP3 H276879 8.529 3.978 9.608 -0.5880 -1.2614 -1.5215 55606TIP3 OH276880 2.357 1.162 9.445 -0.1356 0.0349 -0.1451 55606TIP3 H176881 2.384 1.108 9.518 -0.1748 0.2977 0.0644 55606TIP3 H276882 2.370 1.252 9.475 1.8430 0.1586 -1.1756 55607TIP3 OH276883 8.952 1.272 13.614 0.2490 -0.3532 -0.4247 55607TIP3 H176884 8.908 1.192 13.642 0.8842 -0.4226 0.3849 55607TIP3 H276885 8.989 1.250 13.529 -1.6056 -0.1682 -1.3489 55608TIP3 OH276886 3.359 11.401 11.595 -0.3379 0.7965 0.2313 55608TIP3 H176887 3.291 11.467 11.581 -1.7977 -0.5928 0.4565 55608TIP3 H276888 3.360 11.350 11.514 -1.1822 -0.5649 1.0371 55609TIP3 OH276889 2.289 2.130 11.534 0.2298 -0.1160 0.4152 55609TIP3 H176890 2.276 2.099 11.624 -2.8949 -1.4029 -0.3427 55609TIP3 H276891 2.350 2.204 11.543 -1.3093 0.9713 3.8501 55610TIP3 OH276892 9.311 9.026 14.809 0.0023 0.0879 -0.6458 55610TIP3 H176893 9.274 9.110 14.780 0.0857 -0.1344 -1.4269 55610TIP3 H276894 9.397 9.023 14.768 0.4792 0.1391 0.3380 55611TIP3 OH276895 3.785 2.614 12.967 -0.0595 0.0780 0.7377 55611TIP3 H176896 3.724 2.542 12.983 0.1554 -0.1988 0.3233 55611TIP3 H276897 3.734 2.678 12.916 -0.3253 0.3385 1.3180 55612TIP3 OH276898 9.344 9.401 12.005 -0.9836 -0.4146 0.0384 55612TIP3 H176899 9.337 9.353 11.923 -2.5884 -0.1444 -0.0153 55612TIP3 H276900 9.384 9.339 12.066 0.4887 -0.5299 -0.9855 55613TIP3 OH276901 6.388 7.099 8.554 0.3217 -0.0255 -0.0079 55613TIP3 H176902 6.452 7.149 8.504 1.2742 -1.9367 -0.8477 55613TIP3 H276903 6.341 7.048 8.488 2.2074 -3.3057 0.9325 55614TIP3 OH276904 0.798 2.594 10.559 0.6584 0.4185 0.5299 55614TIP3 H176905 0.765 2.653 10.491 -0.0434 0.6763 1.0777 55614TIP3 H276906 0.888 2.623 10.574 0.6073 0.7815 0.1617 55615TIP3 OH276907 10.645 1.469 10.356 0.4641 0.1211 -0.0062 55615TIP3 H176908 10.595 1.399 10.399 -1.2236 0.4683 -1.2740 55615TIP3 H276909 10.645 1.541 10.419 1.1904 -0.5961 0.8330 55616TIP3 OH276910 4.555 1.871 14.721 -0.1528 -0.3858 -0.1623 55616TIP3 H176911 4.506 1.829 14.792 -0.2417 -0.1457 -0.0798 55616TIP3 H276912 4.644 1.879 14.755 -0.2680 0.0261 0.0540 55617TIP3 OH276913 4.642 9.385 8.890 0.1715 0.0260 -0.3800 55617TIP3 H176914 4.591 9.328 8.833 0.8131 -0.8160 -0.1446 55617TIP3 H276915 4.607 9.368 8.978 1.0183 -0.7869 -0.1751 55618TIP3 OH276916 8.991 6.791 8.491 0.7068 0.0537 -0.7364 55618TIP3 H176917 8.924 6.857 8.472 0.4572 0.2827 0.8344 55618TIP3 H276918 8.942 6.709 8.500 0.8369 -0.0708 -1.1306 55619TIP3 OH276919 1.981 6.356 9.848 0.0592 -0.4215 0.8462 55619TIP3 H176920 1.921 6.377 9.776 0.4868 -0.3940 0.4956 55619TIP3 H276921 1.983 6.436 9.901 0.4861 -0.1023 0.3596 55620TIP3 OH276922 0.111 0.985 12.522 0.1040 -0.8960 -0.2767 55620TIP3 H176923 0.175 0.915 12.533 -0.2710 -1.1266 0.4544 55620TIP3 H276924 0.121 1.011 12.430 -0.8137 -2.9688 -1.0334 55621TIP3 OH276925 8.181 5.310 14.258 0.1849 -0.1807 0.1397 55621TIP3 H176926 8.240 5.368 14.305 0.8509 -1.2245 0.5972 55621TIP3 H276927 8.215 5.222 14.272 -1.9108 -0.9210 1.1079 55622TIP3 OH276928 3.855 4.120 11.164 0.3685 -0.0117 0.7503 55622TIP3 H176929 3.928 4.091 11.109 1.9594 -1.1528 3.2758 55622TIP3 H276930 3.839 4.211 11.138 2.3808 0.1184 -0.1904 55623TIP3 OH276931 1.651 4.266 8.847 0.2309 0.1642 -0.0490 55623TIP3 H176932 1.663 4.187 8.899 -1.5921 1.1202 1.9816 55623TIP3 H276933 1.655 4.338 8.910 -2.2791 1.3871 -1.1242 55624TIP3 OH276934 11.334 1.731 11.926 0.1360 0.5027 0.0490 55624TIP3 H176935 11.425 1.713 11.900 0.4182 0.4419 1.0550 55624TIP3 H276936 11.282 1.667 11.877 0.6908 0.1433 -0.0788 55625TIP3 OH276937 1.617 3.870 12.600 0.0534 -0.0727 -0.7512 55625TIP3 H176938 1.620 3.958 12.637 0.2467 -1.1932 2.1673 55625TIP3 H276939 1.528 3.839 12.618 0.2398 -0.7671 -0.9836 55626TIP3 OH276940 4.351 7.636 13.197 -0.4955 -0.1353 -0.1553 55626TIP3 H176941 4.392 7.593 13.122 -0.7376 -0.0555 -0.3347 55626TIP3 H276942 4.388 7.592 13.274 -0.7083 -0.6332 -0.3358 55627TIP3 OH276943 0.543 5.398 11.920 -0.3612 -0.2120 0.4367 55627TIP3 H176944 0.497 5.405 12.004 -0.2009 -2.9613 0.8467 55627TIP3 H276945 0.604 5.472 11.920 -1.5063 0.8063 1.9676 55628TIP3 OH276946 3.336 11.053 14.451 0.0108 -0.1758 0.5857 55628TIP3 H176947 3.324 11.067 14.545 -0.7511 0.6902 0.3801 55628TIP3 H276948 3.344 11.142 14.415 2.3148 -0.5455 0.0512 55629TIP3 OH276949 7.842 4.007 14.024 -0.1261 -0.0975 -0.2214 55629TIP3 H176950 7.893 3.959 13.959 0.0516 -0.3640 0.1136 55629TIP3 H276951 7.763 3.954 14.036 -0.3222 0.1345 -0.4805 55630TIP3 OH276952 7.652 6.612 12.875 0.4776 0.0028 0.6496 55630TIP3 H176953 7.675 6.654 12.957 -0.9317 -0.7890 1.4870 55630TIP3 H276954 7.558 6.596 12.881 -0.0044 1.4401 -1.8321 55631TIP3 OH276955 0.150 9.070 8.364 0.2057 -0.6102 0.6237 55631TIP3 H176956 0.109 8.983 8.361 -0.7925 -0.1566 -2.4273 55631TIP3 H276957 0.110 9.117 8.291 3.8892 0.9946 -0.5625 55632TIP3 OH276958 7.372 4.518 11.174 0.2634 -0.1176 -0.0016 55632TIP3 H176959 7.445 4.482 11.226 1.1156 0.9305 -0.4300 55632TIP3 H276960 7.346 4.446 11.116 1.1089 -0.4454 0.0090 55633TIP3 OH276961 10.554 7.937 9.129 -0.2601 -0.5906 -0.0998 55633TIP3 H176962 10.645 7.914 9.150 -0.0008 -0.1219 -0.6758 55633TIP3 H276963 10.502 7.896 9.198 0.4553 -0.2569 0.6600 55634TIP3 OH276964 8.260 6.860 13.439 0.1180 -0.3900 0.3176 55634TIP3 H176965 8.303 6.861 13.525 -0.8981 -0.1548 0.8316 55634TIP3 H276966 8.276 6.947 13.403 0.0544 -0.3024 0.5053 55635TIP3 OH276967 6.809 4.658 13.188 0.1752 0.1461 -0.0445 55635TIP3 H176968 6.898 4.693 13.199 0.0944 -0.1880 1.8736 55635TIP3 H276969 6.762 4.728 13.142 1.5670 0.0490 -1.7596 55636TIP3 OH276970 3.284 8.790 10.229 -0.4859 0.3182 -0.1006 55636TIP3 H176971 3.378 8.784 10.246 -0.1373 0.6214 -1.7147 55636TIP3 H276972 3.251 8.847 10.298 0.8387 1.6447 -0.4995 55637TIP3 OH276973 3.335 4.029 11.492 -0.2127 -0.1754 0.1012 55637TIP3 H176974 3.361 4.117 11.521 -2.7204 0.3576 0.9721 55637TIP3 H276975 3.319 4.039 11.398 -1.0215 0.4688 0.2937 55638TIP3 OH276976 10.825 10.624 8.756 -0.4253 0.2242 0.6675 55638TIP3 H176977 10.871 10.627 8.840 2.7646 -0.1444 -0.8808 55638TIP3 H276978 10.839 10.710 8.718 -0.1524 -0.1975 -0.2286 55639TIP3 OH276979 0.889 7.792 12.430 0.0240 0.4245 -0.0969 55639TIP3 H176980 0.937 7.848 12.369 0.3129 -0.3686 -0.6133 55639TIP3 H276981 0.943 7.713 12.437 -1.4537 -0.7250 -1.0970 55640TIP3 OH276982 4.728 1.883 10.863 0.1614 -0.0241 0.0521 55640TIP3 H176983 4.781 1.866 10.941 1.1844 -2.6743 -1.1231 55640TIP3 H276984 4.677 1.803 10.851 0.3247 0.1585 -2.2037 55641TIP3 OH276985 2.925 2.467 12.641 -0.0638 -0.8197 0.8546 55641TIP3 H176986 2.902 2.374 12.645 -1.2834 -0.4921 2.2968 55641TIP3 H276987 2.861 2.510 12.698 -0.8541 1.1948 -1.4232 55642TIP3 OH276988 0.882 5.742 12.242 0.3085 -0.9792 -0.1856 55642TIP3 H176989 0.853 5.790 12.164 0.6649 0.1227 0.3388 55642TIP3 H276990 0.858 5.799 12.315 1.1633 -1.3830 0.4243 55643TIP3 OH276991 5.259 8.617 11.118 -0.0076 -0.5500 -0.8017 55643TIP3 H176992 5.287 8.601 11.028 1.0551 1.9563 -0.9964 55643TIP3 H276993 5.339 8.610 11.169 -0.6964 -2.5496 0.1136 55644TIP3 OH276994 2.756 5.706 8.547 0.2821 -0.0908 -0.1780 55644TIP3 H176995 2.770 5.613 8.530 1.8432 0.0726 0.0972 55644TIP3 H276996 2.830 5.732 8.600 0.7877 1.7004 -1.6677 55645TIP3 OH276997 11.353 10.162 8.721 0.1908 -0.3466 -0.3967 55645TIP3 H176998 11.427 10.197 8.771 -0.1889 -1.5487 1.0938 55645TIP3 H276999 11.359 10.204 8.636 1.2259 1.3440 0.4664 55646TIP3 OH277000 3.123 6.114 15.153 0.0496 0.0448 0.0989 55646TIP3 H177001 3.028 6.110 15.137 -0.0651 -0.0592 0.7978 55646TIP3 H277002 3.137 6.199 15.193 0.1144 -0.3117 0.8572 55647TIP3 OH277003 1.647 6.846 13.221 -0.3373 0.0197 -0.0712 55647TIP3 H177004 1.699 6.824 13.144 -1.2571 2.5533 -1.5311 55647TIP3 H277005 1.701 6.908 13.270 -1.6266 2.2296 -1.3075 55648TIP3 OH277006 2.696 6.193 9.871 0.4491 -0.0608 0.1136 55648TIP3 H177007 2.669 6.283 9.891 -2.4271 -0.7679 -0.1857 55648TIP3 H277008 2.724 6.196 9.780 -0.1883 0.4257 -0.0727 55649TIP3 OH277009 0.908 4.803 10.076 -0.5248 -0.2964 -0.5384 55649TIP3 H177010 0.885 4.719 10.116 -1.1454 0.6475 1.1884 55649TIP3 H277011 0.993 4.825 10.112 -0.0719 -0.4688 -1.4835 55650TIP3 OH277012 4.784 1.061 12.489 0.7821 0.3738 -0.3460 55650TIP3 H177013 4.867 1.056 12.536 0.2507 -0.5726 0.5250 55650TIP3 H277014 4.753 1.150 12.506 1.0511 0.3512 0.3079 55651TIP3 OH277015 11.164 10.004 10.723 0.2713 -0.7416 -0.2621 55651TIP3 H177016 11.148 10.057 10.645 1.8041 -0.5807 -0.4893 55651TIP3 H277017 11.202 10.064 10.787 0.4166 -1.1938 0.0829 55652TIP3 OH277018 1.929 1.730 10.141 -0.2202 0.3647 -0.1266 55652TIP3 H177019 1.918 1.812 10.093 -1.1749 0.5447 0.3898 55652TIP3 H277020 1.972 1.755 10.223 0.1024 0.2564 -0.2620 55653TIP3 OH277021 3.200 0.234 12.252 -0.6450 0.0725 0.4317 55653TIP3 H177022 3.279 0.233 12.199 -0.6618 0.6459 0.3956 55653TIP3 H277023 3.188 0.326 12.276 -0.3900 -0.2265 1.7958 55654TIP3 OH277024 2.114 2.972 11.537 0.0623 0.0143 0.1358 55654TIP3 H177025 2.034 2.950 11.490 0.3144 -1.6406 0.4050 55654TIP3 H277026 2.175 3.000 11.468 -0.7502 1.3700 -0.0565 55655TIP3 OH277027 2.029 3.738 7.915 0.0333 -0.0711 0.5825 55655TIP3 H177028 2.096 3.670 7.909 -0.4346 -0.5352 0.6049 55655TIP3 H277029 2.029 3.779 7.829 0.1278 -0.2774 0.4835 55656TIP3 OH277030 8.172 4.277 9.264 -0.1410 0.0749 -0.4010 55656TIP3 H177031 8.142 4.242 9.180 0.8793 0.0818 -0.7800 55656TIP3 H277032 8.195 4.199 9.316 0.5735 0.1079 -0.6529 55657TIP3 OH277033 4.129 8.890 13.893 0.3147 0.3836 -0.1250 55657TIP3 H177034 4.183 8.867 13.817 0.4421 -0.9657 0.3417 55657TIP3 H277035 4.057 8.827 13.891 -0.1950 0.9375 0.3510 55658TIP3 OH277036 10.747 4.853 13.169 -0.7128 -0.0418 -0.3813 55658TIP3 H177037 10.726 4.894 13.085 -0.7811 0.7737 0.0242 55658TIP3 H277038 10.668 4.865 13.222 -1.0483 -1.4482 -0.5162 55659TIP3 OH277039 4.719 10.681 9.561 0.4331 0.2390 -0.2292 55659TIP3 H177040 4.795 10.726 9.523 0.5074 0.0438 -0.3128 55659TIP3 H277041 4.741 10.670 9.653 -0.9069 3.2258 0.5682 55660TIP3 OH277042 10.524 11.341 9.782 -0.1710 -0.5691 0.2281 55660TIP3 H177043 10.558 11.420 9.824 1.3631 -0.8799 -0.3808 55660TIP3 H277044 10.572 11.335 9.700 -1.9462 -0.8708 -0.8411 55661TIP3 OH277045 10.412 4.275 14.607 -0.1154 -0.9580 -0.3940 55661TIP3 H177046 10.404 4.291 14.701 -0.6625 2.5734 -0.8981 55661TIP3 H277047 10.462 4.194 14.600 0.3912 -1.0514 2.9288 55662TIP3 OH277048 4.737 1.358 12.527 0.1835 -0.5155 -0.5477 55662TIP3 H177049 4.784 1.361 12.610 1.6423 -1.3205 -1.3134 55662TIP3 H277050 4.645 1.359 12.552 0.5509 1.2782 0.9967 55663TIP3 OH277051 2.485 3.859 13.774 0.0498 0.5393 -0.5202 55663TIP3 H177052 2.434 3.875 13.854 0.3035 0.2618 -0.3025 55663TIP3 H277053 2.433 3.900 13.705 -1.4507 -1.3550 -0.6010 55664TIP3 OH277054 3.263 8.358 8.430 0.0088 -0.4507 -0.2411 55664TIP3 H177055 3.346 8.312 8.418 -0.3807 -1.5396 1.0065 55664TIP3 H277056 3.199 8.303 8.387 -0.4989 -1.2495 1.4682 55665TIP3 OH277057 1.943 3.580 12.468 0.2015 0.1857 -0.3493 55665TIP3 H177058 2.028 3.569 12.425 -0.6887 -0.4470 -2.0202 55665TIP3 H277059 1.912 3.490 12.483 -0.8403 0.3822 -1.1859 55666TIP3 OH277060 4.791 2.572 14.691 0.0169 -0.2520 -0.2902 55666TIP3 H177061 4.803 2.555 14.784 -0.7440 0.8890 0.0318 55666TIP3 H277062 4.735 2.501 14.661 -0.6549 -0.0256 0.3794 55667TIP3 OH277063 10.653 5.486 14.349 -0.3261 0.2988 0.3720 55667TIP3 H177064 10.590 5.556 14.365 -0.5905 -0.0330 0.8028 55667TIP3 H277065 10.703 5.516 14.273 -0.7902 0.7119 0.2209 55668TIP3 OH277066 5.930 6.062 15.635 0.7051 -0.2166 0.2822 55668TIP3 H177067 5.900 6.143 15.677 0.9017 -0.9312 1.8625 55668TIP3 H277068 6.013 6.086 15.594 0.7779 0.3810 0.7671 55669TIP3 OH277069 2.784 1.889 10.741 -0.4204 -0.1639 0.5529 55669TIP3 H177070 2.803 1.826 10.672 -1.6521 0.3794 -0.3206 55669TIP3 H277071 2.834 1.967 10.716 -1.3133 0.2294 -0.0779 55670TIP3 OH277072 4.372 2.783 12.392 -0.5176 0.0296 0.4761 55670TIP3 H177073 4.445 2.829 12.352 -0.3291 -0.5410 0.1486 55670TIP3 H277074 4.302 2.848 12.397 -0.8177 -0.0807 -1.5250 55671TIP3 OH277075 1.625 5.918 13.987 -0.1598 -0.8729 -0.1224 55671TIP3 H177076 1.675 5.842 14.016 0.2756 -1.6890 -2.7086 55671TIP3 H277077 1.666 5.943 13.904 -0.1473 2.3676 0.7328 55672TIP3 OH277078 10.729 5.557 8.290 -0.4400 0.1529 -0.0888 55672TIP3 H177079 10.637 5.574 8.310 -0.5805 -0.1785 -0.4528 55672TIP3 H277080 10.744 5.467 8.322 -0.9558 -0.8213 -2.4024 55673TIP3 OH277081 8.379 3.970 15.021 -0.0104 0.1885 0.0006 55673TIP3 H177082 8.460 3.972 14.971 -0.2020 1.7187 -0.3062 55673TIP3 H277083 8.336 3.888 14.996 0.6470 0.1810 -1.1188 55674TIP3 OH277084 10.288 7.864 8.513 0.2028 0.2920 -0.0632 55674TIP3 H177085 10.197 7.871 8.540 0.3714 1.8696 0.1614 55674TIP3 H277086 10.325 7.798 8.572 -0.4428 0.7018 0.8223 55675TIP3 OH277087 3.147 5.757 14.160 0.0430 -0.0704 -0.6159 55675TIP3 H177088 3.230 5.796 14.136 -0.1035 0.1500 -0.7614 55675TIP3 H277089 3.168 5.665 14.176 0.6919 0.3355 1.1936 55676TIP3 OH277090 0.165 1.470 11.421 -0.0174 -0.5384 -0.1898 55676TIP3 H177091 0.178 1.381 11.388 -3.0029 -1.1587 0.0300 55676TIP3 H277092 0.071 1.478 11.433 0.1604 2.6149 0.0352 55677TIP3 OH277093 10.550 5.061 9.968 -0.5787 -0.1245 0.3818 55677TIP3 H177094 10.632 5.013 9.959 -1.4000 -1.3501 -0.8725 55677TIP3 H277095 10.482 4.997 9.949 -1.8148 1.0480 0.6902 55678TIP3 OH277096 5.965 8.861 13.529 -0.0886 0.4864 -0.2856 55678TIP3 H177097 5.940 8.866 13.437 -0.5534 1.0709 -0.1311 55678TIP3 H277098 6.031 8.929 13.540 1.2877 -0.7470 -0.5824 55679TIP3 OH277099 9.086 2.800 11.852 -0.4016 -0.6266 -0.3207 55679TIP3 H177100 9.065 2.806 11.759 0.9541 -0.3502 -0.6399 55679TIP3 H277101 9.103 2.707 11.867 -0.4493 -0.6470 -0.3915 55680TIP3 OH277102 1.082 8.230 13.064 -0.2636 0.1094 0.4885 55680TIP3 H177103 1.148 8.283 13.109 1.2486 0.5373 -1.9831 55680TIP3 H277104 1.020 8.293 13.029 -1.3942 -0.2127 1.8335 55681TIP3 OH277105 10.698 2.367 10.573 -0.4982 -0.1979 -0.0651 55681TIP3 H177106 10.790 2.391 10.573 -0.8705 1.3229 0.1701 55681TIP3 H277107 10.651 2.450 10.579 -1.8897 -0.9403 -0.1577 55682TIP3 OH277108 3.774 5.171 11.332 -0.9931 -0.4916 -0.0204 55682TIP3 H177109 3.735 5.237 11.275 -2.0774 -2.4285 -1.6996 55682TIP3 H277110 3.727 5.179 11.415 -1.8273 0.1872 -0.5436 55683TIP3 OH277111 3.182 7.518 9.541 0.7768 0.6833 0.6131 55683TIP3 H177112 3.110 7.551 9.486 1.1083 -0.1062 -0.3333 55683TIP3 H277113 3.171 7.562 9.625 -0.4839 0.9966 0.3007 55684TIP3 OH277114 6.658 1.109 14.418 0.0869 -0.8739 0.5027 55684TIP3 H177115 6.609 1.172 14.364 2.5789 -0.3374 -1.3044 55684TIP3 H277116 6.645 1.025 14.375 0.0839 -0.8797 0.5148 55685TIP3 OH277117 6.530 10.856 13.818 0.4162 0.0033 -0.1026 55685TIP3 H177118 6.584 10.794 13.869 1.6731 0.5392 -0.7308 55685TIP3 H277119 6.589 10.886 13.749 -0.6908 0.6947 -0.7583 55686TIP3 OH277120 9.775 3.734 12.638 0.8308 0.4095 -0.3013 55686TIP3 H177121 9.680 3.723 12.633 0.6144 0.2647 2.5316 55686TIP3 H277122 9.788 3.829 12.631 0.6490 0.3305 -2.1031 55687TIP3 OH277123 7.738 2.613 7.874 0.0814 0.3207 0.4508 55687TIP3 H177124 7.817 2.611 7.820 -0.6528 0.5245 -0.6708 55687TIP3 H277125 7.727 2.523 7.904 0.9450 0.3690 0.9437 55688TIP3 OH277126 9.537 5.484 11.678 -0.1070 -0.0141 -0.4759 55688TIP3 H177127 9.528 5.473 11.583 -0.9147 -0.2873 -0.3783 55688TIP3 H277128 9.562 5.398 11.710 1.3415 0.3580 -0.5587 55689TIP3 OH277129 7.053 10.345 10.679 -0.1079 -0.6199 -0.2381 55689TIP3 H177130 6.964 10.376 10.664 0.2808 1.1381 0.8106 55689TIP3 H277131 7.061 10.339 10.775 1.0399 -0.2839 -0.2940 55690TIP3 OH277132 6.961 5.859 14.101 -0.1775 0.0361 0.0794 55690TIP3 H177133 7.041 5.873 14.050 0.0946 -1.8204 -0.0690 55690TIP3 H277134 6.941 5.766 14.090 -1.9439 0.2914 0.7368 55691TIP3 OH277135 4.102 10.635 12.907 -0.2376 -0.4105 -0.5820 55691TIP3 H177136 4.044 10.649 12.832 0.7143 -0.2913 -1.3190 55691TIP3 H277137 4.107 10.540 12.915 1.0862 -0.4844 -1.8523 55692TIP3 OH277138 4.224 1.350 13.163 0.1099 0.2050 0.1308 55692TIP3 H177139 4.310 1.325 13.131 -0.7453 0.2838 -2.5143 55692TIP3 H277140 4.222 1.446 13.152 -0.9760 0.0063 -1.8523 55693TIP3 OH277141 2.895 6.974 10.328 -0.3707 -0.4031 -0.4002 55693TIP3 H177142 2.830 6.907 10.310 -0.9377 -0.4330 1.4749 55693TIP3 H277143 2.843 7.051 10.352 0.2854 0.2225 -0.9597 55694TIP3 OH277144 3.449 0.778 12.061 0.2140 0.3249 0.0677 55694TIP3 H177145 3.394 0.823 12.125 0.3553 -1.3508 1.4438 55694TIP3 H277146 3.421 0.687 12.064 0.6069 0.0854 -1.9033 55695TIP3 OH277147 3.624 4.054 11.520 0.5422 -0.0346 -0.4380 55695TIP3 H177148 3.656 3.968 11.549 -0.3980 -0.5794 -0.9543 55695TIP3 H277149 3.530 4.043 11.513 0.5476 0.6219 -1.8884 55696TIP3 OH277150 6.116 2.157 8.384 0.3945 0.0873 -0.5595 55696TIP3 H177151 6.127 2.233 8.328 1.3429 0.0376 -0.4530 55696TIP3 H277152 6.204 2.119 8.392 0.3939 0.3906 1.3833 55697TIP3 OH277153 11.117 2.652 12.305 -0.1873 0.0895 -0.3078 55697TIP3 H177154 11.151 2.679 12.220 0.4120 1.0628 0.2220 55697TIP3 H277155 11.100 2.558 12.295 2.8238 -0.5353 -0.5953 55698TIP3 OH277156 10.301 1.323 9.685 -0.3624 -0.1583 0.3288 55698TIP3 H177157 10.329 1.289 9.600 1.8806 0.7163 0.6408 55698TIP3 H277158 10.358 1.279 9.748 -2.9481 -1.9192 1.6568 55699TIP3 OH277159 9.429 2.651 14.630 -0.3277 -0.5365 0.0840 55699TIP3 H177160 9.423 2.622 14.721 0.3979 -2.3769 -0.4051 55699TIP3 H277161 9.397 2.742 14.631 0.8060 -0.0903 2.3670 55700TIP3 OH277162 7.135 5.074 11.749 -0.0874 0.5734 -0.1882 55700TIP3 H177163 7.058 5.022 11.729 -1.5138 2.8806 -1.0352 55700TIP3 H277164 7.204 5.010 11.768 -2.1039 -1.5471 0.2980 55701TIP3 OH277165 5.643 9.141 8.619 -0.1401 -0.4214 -0.5669 55701TIP3 H177166 5.613 9.055 8.590 0.1218 -0.4078 -0.8931 55701TIP3 H277167 5.729 9.124 8.657 0.0166 -0.2717 -0.8502 55702TIP3 OH277168 0.171 2.040 11.441 0.3177 -0.2160 0.3297 55702TIP3 H177169 0.081 2.048 11.410 0.3543 -3.1109 -0.7769 55702TIP3 H277170 0.212 2.123 11.416 -2.0975 1.4313 1.3735 55703TIP3 OH277171 2.054 4.966 12.905 0.1078 0.1071 0.1365 55703TIP3 H177172 2.135 4.923 12.877 0.0084 0.1298 -0.1939 55703TIP3 H277173 2.028 4.919 12.985 -1.0612 -1.8062 -1.2807 55704TIP3 OH277174 4.033 0.946 8.491 -0.1891 0.0301 0.6939 55704TIP3 H177175 4.117 0.928 8.448 -0.2181 0.9452 0.2190 55704TIP3 H277176 4.056 0.966 8.582 -0.2971 -3.9310 1.7592 55705TIP3 OH277177 5.481 5.592 15.578 -0.3437 0.0438 0.5409 55705TIP3 H177178 5.484 5.665 15.641 -0.4815 0.6761 -0.1706 55705TIP3 H277179 5.542 5.527 15.615 0.1918 0.7385 0.9185 55706TIP3 OH277180 10.673 6.347 8.953 -0.6158 0.5924 -0.4775 55706TIP3 H177181 10.598 6.399 8.924 -1.2890 -0.6042 -0.9295 55706TIP3 H277182 10.715 6.317 8.873 -1.8058 -1.7552 -0.3219 55707TIP3 OH277183 6.098 3.394 7.881 -0.5850 -0.3478 0.9035 55707TIP3 H177184 6.137 3.315 7.842 -0.8889 0.1019 -0.3756 55707TIP3 H277185 6.171 3.438 7.923 -0.0251 -0.3744 -0.0063 55708TIP3 OH277186 11.400 2.010 11.682 0.0667 -0.2717 0.0521 55708TIP3 H177187 11.488 1.976 11.698 -0.1656 -0.8039 0.2477 55708TIP3 H277188 11.366 2.032 11.768 -0.4722 -1.3226 0.1315 55709TIP3 OH277189 5.497 7.350 13.807 0.7120 0.0374 -0.3717 55709TIP3 H177190 5.488 7.349 13.712 0.4667 0.4694 -0.3561 55709TIP3 H277191 5.411 7.378 13.839 0.9343 0.3563 -0.0465 55710TIP3 OH277192 4.923 9.994 8.226 -0.0862 0.2317 0.4727 55710TIP3 H177193 5.015 10.009 8.206 -0.1405 -1.0544 -0.8855 55710TIP3 H277194 4.888 9.950 8.149 -1.4369 -0.8298 1.6332 55711TIP3 OH277195 9.478 4.687 11.882 0.1083 0.2006 0.8649 55711TIP3 H177196 9.549 4.704 11.944 -0.6163 0.5863 1.6177 55711TIP3 H277197 9.467 4.592 11.882 1.4288 0.0129 -0.2066 55712TIP3 OH277198 9.207 8.495 11.527 -0.3857 -0.1538 -0.3130 55712TIP3 H177199 9.140 8.525 11.466 -0.8709 0.0979 0.3223 55712TIP3 H277200 9.282 8.552 11.510 -0.3207 -0.4577 -1.0507 55713TIP3 OH277201 0.060 8.973 14.343 0.2014 0.0156 0.0172 55713TIP3 H177202 0.135 8.917 14.362 -0.3392 0.0364 2.7389 55713TIP3 H277203 0.087 9.024 14.267 1.7003 -2.1135 -0.9796 55714TIP3 OH277204 2.737 3.661 13.821 -0.2828 -0.3042 -0.5534 55714TIP3 H177205 2.712 3.753 13.830 -0.8064 -0.4524 -0.4216 55714TIP3 H277206 2.661 3.613 13.855 0.4534 -0.7704 0.4782 55715TIP3 OH277207 8.685 5.532 12.975 -0.7142 0.1631 0.0888 55715TIP3 H177208 8.673 5.499 12.886 -2.1836 -0.3254 0.4273 55715TIP3 H277209 8.723 5.458 13.023 0.0147 0.4041 -0.1105 55716TIP3 OH277210 7.944 5.721 11.686 -0.3842 -0.0372 -0.2241 55716TIP3 H177211 7.881 5.661 11.645 -0.2169 0.6484 -1.5366 55716TIP3 H277212 7.989 5.667 11.750 -1.4565 -0.8592 -0.1227 55717TIP3 OH277213 2.518 8.431 14.696 -0.6600 -0.0679 0.2878 55717TIP3 H177214 2.585 8.500 14.696 0.4341 -1.1132 0.1872 55717TIP3 H277215 2.436 8.479 14.684 -0.1017 1.3836 1.8168 55718TIP3 OH277216 9.831 6.342 11.349 -0.4042 -0.7710 0.2085 55718TIP3 H177217 9.895 6.350 11.419 -1.3676 -1.5594 1.2193 55718TIP3 H277218 9.831 6.428 11.307 2.6929 -1.2836 -1.1192 55719TIP3 OH277219 3.067 6.915 10.960 0.5190 0.0723 0.0462 55719TIP3 H177220 3.102 6.967 10.888 0.6966 0.4610 0.4036 55719TIP3 H277221 3.095 6.962 11.039 -2.2568 1.3771 0.3687 55720TIP3 OH277222 9.251 3.300 14.356 -0.2205 -0.4959 0.1489 55720TIP3 H177223 9.230 3.390 14.383 -2.1350 -1.0512 0.6576 55720TIP3 H277224 9.271 3.255 14.438 -0.4663 -0.8191 0.0317 55721TIP3 OH277225 4.860 6.136 10.372 0.1192 -0.1731 -0.3052 55721TIP3 H177226 4.820 6.095 10.294 -1.1254 0.9903 -0.3166 55721TIP3 H277227 4.814 6.096 10.445 -1.0165 1.0448 -0.3116 55722TIP3 OH277228 1.763 3.485 11.612 0.0601 -0.5944 -0.1931 55722TIP3 H177229 1.818 3.416 11.648 0.5974 -0.1081 -0.0717 55722TIP3 H277230 1.692 3.438 11.568 -0.5778 -1.2010 1.4053 55723TIP3 OH277231 10.527 3.919 10.054 -0.2153 -0.2650 0.1178 55723TIP3 H177232 10.599 3.857 10.056 -0.2203 -0.2859 -0.4482 55723TIP3 H277233 10.470 3.888 9.984 0.8121 1.5312 -1.5905 55724TIP3 OH277234 1.384 5.402 12.219 -0.1976 0.3306 -0.4208 55724TIP3 H177235 1.480 5.401 12.207 -0.2025 -0.3629 -0.4184 55724TIP3 H277236 1.372 5.399 12.314 -0.2237 -0.0708 -0.4349 55725TIP3 OH277237 3.321 11.137 11.099 0.2093 0.0998 -0.4411 55725TIP3 H177238 3.399 11.086 11.076 -0.3247 0.3021 -2.9692 55725TIP3 H277239 3.291 11.173 11.015 -2.2328 0.5629 0.5723 55726TIP3 OH277240 5.550 4.553 10.905 -0.6426 -0.4864 0.7692 55726TIP3 H177241 5.551 4.460 10.927 -0.5545 -0.4272 1.0262 55726TIP3 H277242 5.542 4.597 10.989 -0.0576 -0.2475 0.7063 55727TIP3 OH277243 8.249 8.006 13.160 -0.0010 0.2362 -0.4181 55727TIP3 H177244 8.212 8.090 13.134 1.6607 1.2490 0.3226 55727TIP3 H277245 8.238 8.004 13.256 -0.0122 -0.3841 -0.4275 55728TIP3 OH277246 10.184 6.475 13.539 -0.0055 0.5785 -0.2996 55728TIP3 H177247 10.223 6.453 13.623 -0.9135 -0.0586 -0.0237 55728TIP3 H277248 10.157 6.390 13.503 -0.4537 0.9322 -0.8109 55729TIP3 OH277249 3.966 2.475 10.784 -0.0565 0.3366 0.0882 55729TIP3 H177250 3.918 2.402 10.743 -0.2909 0.3321 0.3649 55729TIP3 H277251 3.954 2.461 10.878 -0.9207 1.2791 0.1318 55730TIP3 OH277252 8.880 4.650 10.031 0.2183 -0.1526 -0.4240 55730TIP3 H177253 8.957 4.706 10.035 0.2740 -0.2855 1.7554 55730TIP3 H277254 8.807 4.708 10.051 0.2638 -0.7430 1.7258 55731TIP3 OH277255 4.170 7.368 15.165 -0.2367 0.4991 0.4155 55731TIP3 H177256 4.164 7.434 15.234 1.2736 0.2451 0.8294 55731TIP3 H277257 4.086 7.373 15.119 -0.7438 1.6112 1.4181 55732TIP3 OH277258 5.949 6.316 13.408 0.3660 0.1984 -0.0135 55732TIP3 H177259 6.007 6.243 13.430 0.4109 0.2395 0.0056 55732TIP3 H277260 5.953 6.321 13.313 0.9683 0.6676 0.0320 55733TIP3 OH277261 11.130 3.416 11.982 0.1451 -0.4539 -0.0553 55733TIP3 H177262 11.113 3.328 11.949 -0.2994 -0.4990 0.2878 55733TIP3 H277263 11.198 3.451 11.923 -1.6200 0.0080 -1.9184 55734TIP3 OH277264 0.674 10.545 14.694 -0.2745 0.0480 -0.5757 55734TIP3 H177265 0.768 10.533 14.677 0.1823 -0.3754 1.8839 55734TIP3 H277266 0.667 10.632 14.732 -0.4927 -0.7819 1.3955 55735TIP3 OH277267 9.205 1.488 9.926 0.2959 -0.0487 -0.0784 55735TIP3 H177268 9.212 1.404 9.972 1.6242 1.1703 2.1260 55735TIP3 H277269 9.247 1.472 9.841 0.0270 -1.7364 0.0676 55736TIP3 OH277270 3.330 3.138 12.536 0.2465 0.3021 0.0062 55736TIP3 H177271 3.342 3.229 12.562 0.5081 0.6749 -1.3791 55736TIP3 H277272 3.308 3.141 12.443 -0.6061 -1.0034 0.1327 55737TIP3 OH277273 6.423 5.852 12.968 -0.2238 -0.1605 0.1029 55737TIP3 H177274 6.336 5.879 12.940 -1.3283 -0.2356 3.0900 55737TIP3 H277275 6.473 5.934 12.972 -1.1733 0.3916 1.4337 55738TIP3 OH277276 1.045 11.034 11.731 0.5054 0.2015 -0.4652 55738TIP3 H177277 1.027 10.957 11.784 -0.4550 0.5409 -0.2845 55738TIP3 H277278 1.111 11.083 11.780 1.4259 -0.6825 -0.7747 55739TIP3 OH277279 8.588 1.415 11.427 -0.0300 -0.5275 0.0332 55739TIP3 H177280 8.498 1.392 11.406 -0.5487 0.0698 1.4582 55739TIP3 H277281 8.631 1.332 11.446 -0.8708 -0.6865 1.4055 55740TIP3 OH277282 2.763 2.241 10.795 -0.3877 0.1140 0.4046 55740TIP3 H177283 2.816 2.321 10.801 0.7235 -0.5196 -0.5273 55740TIP3 H277284 2.672 2.272 10.798 -0.0004 1.5325 -1.0192 55741TIP3 OH277285 10.534 0.637 11.762 0.4432 0.0414 0.1629 55741TIP3 H177286 10.522 0.730 11.777 1.2604 -0.1919 2.7741 55741TIP3 H277287 10.469 0.594 11.818 0.9002 -0.9627 -0.0379 55742TIP3 OH277288 4.017 0.958 11.004 -0.4651 -0.5190 0.1921 55742TIP3 H177289 3.967 0.963 10.922 0.2838 -1.5476 -0.3525 55742TIP3 H277290 4.028 0.864 11.019 2.6102 -0.3795 -0.5441 55743TIP3 OH277291 5.334 3.253 11.604 -0.1273 -0.5188 0.2003 55743TIP3 H177292 5.427 3.244 11.584 -0.3334 -0.6286 -0.7432 55743TIP3 H277293 5.289 3.212 11.530 -0.9348 0.5485 0.0764 55744TIP3 OH277294 2.508 9.617 8.614 0.1249 0.0439 -0.1975 55744TIP3 H177295 2.451 9.586 8.544 0.4245 -1.1811 0.0736 55744TIP3 H277296 2.470 9.582 8.694 0.4531 0.4200 0.1301 55745TIP3 OH277297 5.465 0.428 11.981 -0.0587 -0.2590 -0.5073 55745TIP3 H177298 5.532 0.361 11.996 0.6919 0.8262 1.1895 55745TIP3 H277299 5.384 0.387 12.010 0.3338 -0.5866 0.1639 55746TIP3 OH277300 1.529 10.967 12.604 0.7122 0.5418 -0.8242 55746TIP3 H177301 1.559 11.031 12.539 0.1831 2.9240 1.1151 55746TIP3 H277302 1.540 11.011 12.688 -1.3898 -1.2378 0.5101 55747TIP3 OH277303 7.598 11.301 12.996 -0.1343 -0.5689 0.2710 55747TIP3 H177304 7.525 11.241 13.008 -1.5759 0.7804 -1.3288 55747TIP3 H277305 7.557 11.387 12.985 1.7886 0.5029 0.9674 55748TIP3 OH277306 8.454 6.563 13.513 0.2357 -0.4150 -0.2323 55748TIP3 H177307 8.528 6.582 13.570 -1.4136 -0.9607 2.2369 55748TIP3 H277308 8.398 6.640 13.519 -1.1166 -1.4370 0.8832 55749TIP3 OH277309 10.629 6.229 12.440 0.3850 0.2423 -0.6464 55749TIP3 H177310 10.656 6.181 12.362 -0.2205 0.6314 -1.1114 55749TIP3 H277311 10.631 6.165 12.511 -1.1005 -0.6572 -1.3853 55750TIP3 OH277312 9.445 9.684 7.604 -0.2373 0.4995 0.3688 55750TIP3 H177313 9.481 9.623 7.540 -0.8934 -0.0683 0.5244 55750TIP3 H277314 9.418 9.760 7.553 1.8177 1.2438 0.3394 55751TIP3 OH277315 10.039 5.792 8.806 0.0665 0.1213 -0.3485 55751TIP3 H177316 10.001 5.877 8.785 -0.0742 -0.0050 -0.6030 55751TIP3 H277317 10.122 5.813 8.849 0.0786 0.3855 -0.5037 55752TIP3 OH277318 7.117 7.908 14.557 -0.4408 0.0487 0.7523 55752TIP3 H177319 7.115 7.991 14.509 0.1530 0.2542 1.0664 55752TIP3 H277320 7.210 7.887 14.564 -0.5441 -0.2021 1.4255 55753TIP3 OH277321 4.855 5.456 12.073 -0.7937 0.7269 -0.4779 55753TIP3 H177322 4.927 5.512 12.104 0.4580 -2.0738 2.1460 55753TIP3 H277323 4.897 5.396 12.011 -0.9113 -0.5046 0.5858 55754TIP3 OH277324 7.434 10.450 7.952 0.0389 -0.0656 0.2872 55754TIP3 H177325 7.455 10.468 8.044 -0.1471 0.5017 0.2193 55754TIP3 H277326 7.504 10.492 7.903 0.2501 -0.5415 0.1695 55755TIP3 OH277327 0.263 8.677 7.910 -0.6811 0.3259 -0.1950 55755TIP3 H177328 0.222 8.635 7.834 0.4971 2.2749 -2.0114 55755TIP3 H277329 0.356 8.682 7.888 0.0809 -0.8725 2.3308 55756TIP3 OH277330 7.493 9.727 12.646 -0.7690 0.1411 -0.3775 55756TIP3 H177331 7.481 9.660 12.579 -0.4117 -0.6456 0.3270 55756TIP3 H277332 7.578 9.708 12.685 -0.3900 1.3827 -0.5758 55757TIP3 OH277333 0.895 4.576 12.108 -0.2961 0.0992 0.1664 55757TIP3 H177334 0.911 4.651 12.049 0.3906 -0.2184 -0.0599 55757TIP3 H277335 0.876 4.616 12.193 -0.9338 0.5557 -0.1815 55758TIP3 OH277336 5.319 10.192 9.785 0.2975 -0.3261 -0.4709 55758TIP3 H177337 5.376 10.159 9.855 0.4176 -1.2078 -0.9667 55758TIP3 H277338 5.236 10.209 9.829 0.4427 -0.6339 -0.0631 55759TIP3 OH277339 8.829 8.968 11.383 -0.4248 -0.3931 -0.0262 55759TIP3 H177340 8.844 9.062 11.391 1.0363 -0.4800 -1.2729 55759TIP3 H277341 8.912 8.927 11.408 -0.4094 -1.2326 -1.3498 55760TIP3 OH277342 2.075 2.897 6.803 0.1139 -0.3824 0.4509 55760TIP3 H177343 2.022 2.819 6.785 -0.2806 -0.1373 0.5590 55760TIP3 H277344 2.062 2.914 6.896 3.3739 -2.5806 1.4915 55761TIP3 OH277345 8.013 10.398 14.127 -0.1105 -0.8125 0.0153 55761TIP3 H177346 8.009 10.318 14.179 -0.7267 0.1556 1.5076 55761TIP3 H277347 8.099 10.394 14.084 -0.1780 -2.3065 -0.0211 55762TIP3 OH277348 10.644 6.487 11.568 0.1622 -0.0202 0.3514 55762TIP3 H177349 10.726 6.503 11.616 0.3830 0.2159 -0.1016 55762TIP3 H277350 10.591 6.435 11.629 0.4854 0.1757 0.8085 55763TIP3 OH277351 2.585 8.760 13.630 0.2422 -0.6798 0.2039 55763TIP3 H177352 2.566 8.738 13.721 1.0065 0.4398 0.6637 55763TIP3 H277353 2.632 8.683 13.596 1.9679 -0.2469 1.4506 55764TIP3 OH277354 8.584 10.017 9.927 0.1837 0.1328 -0.0597 55764TIP3 H177355 8.671 10.020 9.887 0.2931 -0.7069 0.1036 55764TIP3 H277356 8.524 10.002 9.854 0.1343 1.0819 -0.2207 55765TIP3 OH277357 6.618 2.982 14.261 -0.1228 -0.2988 0.0120 55765TIP3 H177358 6.561 2.951 14.331 -1.9056 -0.0322 -1.2461 55765TIP3 H277359 6.616 3.078 14.269 1.2145 -0.3097 0.7353 55766TIP3 OH277360 4.107 7.134 10.819 0.1242 -0.5663 0.4489 55766TIP3 H177361 4.190 7.160 10.778 0.1067 1.7228 1.6655 55766TIP3 H277362 4.131 7.065 10.880 0.3569 -3.0708 -2.2941 55767TIP3 OH277363 2.889 3.760 11.294 0.5015 -0.0339 0.0444 55767TIP3 H177364 2.915 3.810 11.371 0.7302 -0.7415 0.4370 55767TIP3 H277365 2.925 3.673 11.308 -0.8776 -0.6610 -0.0631 55768TIP3 OH277366 4.682 10.728 13.543 -0.1036 -0.6423 0.0662 55768TIP3 H177367 4.632 10.647 13.535 -1.6735 -0.0346 2.4500 55768TIP3 H277368 4.733 10.716 13.623 3.2520 -0.9702 -1.9316 55769TIP3 OH277369 11.277 8.724 12.796 -0.2482 -0.3033 -0.2883 55769TIP3 H177370 11.293 8.807 12.841 0.2612 -1.4205 1.7609 55769TIP3 H277371 11.189 8.732 12.761 -0.2428 1.0625 -0.0604 55770TIP3 OH277372 0.756 7.725 13.723 0.2831 -0.1136 -0.2369 55770TIP3 H177373 0.805 7.797 13.762 -2.0950 1.7990 -0.5763 55770TIP3 H277374 0.740 7.752 13.633 -0.1760 -1.3217 -0.5422 55771TIP3 OH277375 1.160 7.818 13.245 -0.1074 0.2458 0.3822 55771TIP3 H177376 1.217 7.893 13.259 0.3461 -0.1250 0.5712 55771TIP3 H277377 1.109 7.840 13.168 1.3788 -0.0312 -0.7297 55772TIP3 OH277378 4.266 11.347 10.111 -0.6822 -0.2363 0.2603 55772TIP3 H177379 4.329 11.276 10.105 -0.7700 -0.3275 0.4061 55772TIP3 H277380 4.206 11.332 10.038 -0.9698 -0.5805 0.5568 55773TIP3 OH277381 10.566 4.093 9.793 0.9528 0.3866 -0.3263 55773TIP3 H177382 10.472 4.091 9.776 0.8773 0.7443 0.0350 55773TIP3 H277383 10.601 4.022 9.740 0.2327 -1.0920 1.0855 55774TIP3 OH277384 0.269 8.332 14.871 -0.2296 0.3082 0.3328 55774TIP3 H177385 0.199 8.346 14.934 0.6344 -0.5409 1.5417 55774TIP3 H277386 0.270 8.237 14.857 0.5949 0.3210 0.2405 55775TIP3 OH277387 8.285 3.209 12.279 -0.0082 0.4080 0.1086 55775TIP3 H177388 8.332 3.131 12.250 -0.7885 0.3965 -1.1630 55775TIP3 H277389 8.340 3.282 12.250 -0.5750 0.3847 -1.0600 55776TIP3 OH277390 0.751 3.125 9.152 0.0454 -0.1709 0.8534 55776TIP3 H177391 0.705 3.161 9.228 0.3276 -0.2138 1.0469 55776TIP3 H277392 0.686 3.067 9.111 -0.4133 0.5581 0.5285 55777TIP3 OH277393 1.469 8.045 12.149 0.3181 -0.3460 -0.7579 55777TIP3 H177394 1.422 8.087 12.221 -2.1098 -1.3489 -1.6495 55777TIP3 H277395 1.487 7.956 12.181 2.4220 0.2274 -0.1491 55778TIP3 OH277396 7.643 8.642 11.514 -0.3927 0.1925 -0.2165 55778TIP3 H177397 7.552 8.622 11.539 -0.4939 0.1786 -0.5906 55778TIP3 H277398 7.694 8.621 11.592 -0.8953 1.6921 0.5611 55779TIP3 OH277399 2.213 4.482 7.665 0.1372 -1.0976 0.2101 55779TIP3 H177400 2.225 4.563 7.714 -1.0121 0.0122 -1.2627 55779TIP3 H277401 2.268 4.492 7.588 -0.4031 -1.4802 -0.2351 55780TIP3 OH277402 7.457 6.057 10.631 -0.7127 -0.1834 -0.0175 55780TIP3 H177403 7.462 5.984 10.693 -0.7700 -0.9360 -0.8702 55780TIP3 H277404 7.540 6.055 10.584 -1.1180 -0.3782 -0.7599 55781TIP3 OH277405 11.010 6.219 14.090 0.1003 -0.3527 0.0008 55781TIP3 H177406 11.097 6.181 14.084 0.3239 0.1752 -0.1580 55781TIP3 H277407 10.970 6.202 14.004 0.5358 0.5600 -0.3963 55782TIP3 OH277408 9.890 5.585 14.005 -0.6452 0.3096 -0.2125 55782TIP3 H177409 9.920 5.554 14.090 -0.5508 0.7444 -0.0843 55782TIP3 H277410 9.945 5.538 13.942 -2.1943 -1.7255 -0.1694 55783TIP3 OH277411 9.057 0.986 8.949 0.1987 0.2419 0.0460 55783TIP3 H177412 8.981 0.969 8.893 -0.1307 -0.3663 0.6711 55783TIP3 H277413 9.133 0.974 8.891 -0.1664 1.0228 -0.6297 55784TIP3 OH277414 6.117 3.933 11.562 -0.3808 -0.3531 -0.4462 55784TIP3 H177415 6.203 3.909 11.598 -1.1129 -0.0495 1.6696 55784TIP3 H277416 6.075 3.849 11.543 -0.1813 -0.5569 -0.0150 55785TIP3 OH277417 10.642 2.447 13.142 -0.3331 0.2080 0.2554 55785TIP3 H177418 10.568 2.444 13.081 -0.4677 -2.2293 0.4581 55785TIP3 H277419 10.623 2.523 13.198 -2.0487 0.3551 -0.4440 55786TIP3 OH277420 11.205 8.061 14.631 0.4352 0.5509 -0.2280 55786TIP3 H177421 11.176 8.026 14.715 0.3293 1.0610 -0.0488 55786TIP3 H277422 11.294 8.027 14.620 -0.3060 -1.2904 -0.9315 55787TIP3 OH277423 9.022 3.107 11.890 0.3338 0.2163 -0.0120 55787TIP3 H177424 9.026 3.023 11.845 -3.2359 -1.2438 1.9389 55787TIP3 H277425 8.954 3.156 11.844 -1.5148 -0.2753 1.9902 55788TIP3 OH277426 10.536 4.520 13.040 0.2909 -0.5070 0.5579 55788TIP3 H177427 10.629 4.533 13.022 0.3214 0.7491 1.5128 55788TIP3 H277428 10.526 4.536 13.133 -1.1297 1.0832 0.1944 55789TIP3 OH277429 8.836 10.593 7.549 0.2901 -0.0125 -0.0447 55789TIP3 H177430 8.817 10.524 7.485 4.7082 -1.2640 -0.3343 55789TIP3 H277431 8.845 10.672 7.497 -0.9815 0.0213 -0.2400 55790TIP3 OH277432 10.613 7.630 8.713 0.0936 0.5871 -0.1122 55790TIP3 H177433 10.643 7.717 8.742 -0.9767 1.0139 -0.2293 55790TIP3 H277434 10.675 7.569 8.752 1.6027 1.4754 -1.0474 55791TIP3 OH277435 8.794 1.925 11.297 0.5758 0.1424 -0.0113 55791TIP3 H177436 8.827 1.945 11.209 1.3741 -0.6216 0.1004 55791TIP3 H277437 8.737 1.849 11.284 -0.4315 0.8921 -0.0655 55792TIP3 OH277438 2.617 6.554 13.733 0.2290 -0.0109 0.2761 55792TIP3 H177439 2.696 6.500 13.720 0.4321 0.2274 0.5109 55792TIP3 H277440 2.631 6.630 13.677 -0.0594 -0.1954 -0.0559 55793TIP3 OH277441 6.691 0.323 10.824 -0.4149 -0.3653 0.3538 55793TIP3 H177442 6.639 0.307 10.903 0.4308 0.3019 1.0674 55793TIP3 H277443 6.737 0.405 10.841 -0.0810 -0.2926 -0.7711 55794TIP3 OH277444 5.169 0.543 12.559 -0.2228 -0.2839 0.0611 55794TIP3 H177445 5.133 0.524 12.472 1.4476 -2.5702 -0.2364 55794TIP3 H277446 5.188 0.457 12.596 -0.2908 0.6608 2.4732 55795TIP3 OH277447 3.992 5.514 7.549 -0.1123 0.7006 -0.7778 55795TIP3 H177448 4.000 5.543 7.458 2.3918 0.8585 -0.5735 55795TIP3 H277449 3.986 5.594 7.600 1.0620 0.7128 -0.6380 55796TIP3 OH277450 1.863 0.250 9.589 0.2017 0.3065 -0.2096 55796TIP3 H177451 1.775 0.235 9.553 0.2373 -0.5261 0.0265 55796TIP3 H277452 1.922 0.231 9.515 0.2205 -0.1624 -0.0792 55797TIP3 OH277453 4.387 9.347 14.282 0.1560 -0.3464 0.3503 55797TIP3 H177454 4.331 9.301 14.345 -0.0873 0.2406 0.5643 55797TIP3 H277455 4.426 9.419 14.331 0.5568 -0.3288 0.0204 55798TIP3 OH277456 4.368 10.837 14.768 0.2642 -0.8075 -0.4102 55798TIP3 H177457 4.351 10.784 14.845 -1.0155 -1.0606 -0.8465 55798TIP3 H277458 4.449 10.800 14.731 -0.8096 -2.7672 -0.9364 55799TIP3 OH277459 0.590 3.527 7.615 -0.0730 0.1960 -0.3291 55799TIP3 H177460 0.678 3.551 7.586 -0.5941 0.4523 -1.7934 55799TIP3 H277461 0.541 3.609 7.612 0.5231 1.0193 4.4332 55800TIP3 OH277462 4.113 8.172 8.300 -0.1386 0.4476 0.4645 55800TIP3 H177463 4.038 8.224 8.329 -0.1423 1.1858 -0.8060 55800TIP3 H277464 4.176 8.181 8.371 -1.2107 -0.1612 1.5465 55801TIP3 OH277465 0.990 9.780 9.053 -0.4710 0.6243 0.0481 55801TIP3 H177466 1.018 9.796 9.143 -0.4929 0.4833 0.0803 55801TIP3 H277467 1.017 9.690 9.035 0.2537 0.9162 -0.3630 55802TIP3 OH277468 7.774 5.919 7.135 0.8714 0.3746 0.1348 55802TIP3 H177469 7.779 5.823 7.125 -0.5095 0.3042 -0.0656 55802TIP3 H277470 7.811 5.935 7.221 1.0913 -0.3434 0.1877 55803TIP3 OH277471 2.314 9.283 11.894 -0.0108 0.0274 -0.1070 55803TIP3 H177472 2.267 9.358 11.929 0.2177 -0.3228 0.9916 55803TIP3 H277473 2.343 9.235 11.971 -1.4473 -2.0250 -0.7684 55804TIP3 OH277474 9.984 1.475 9.656 0.3650 -0.1912 -0.5132 55804TIP3 H177475 10.041 1.492 9.582 -0.0061 0.2172 -0.7091 55804TIP3 H277476 9.925 1.550 9.659 1.7163 0.8646 1.4903 55805TIP3 OH277477 9.294 10.294 10.957 -0.3563 -0.1797 -0.1002 55805TIP3 H177478 9.360 10.229 10.979 0.7199 0.5833 -0.9019 55805TIP3 H277479 9.343 10.362 10.910 -1.4884 1.0556 0.4445 55806TIP3 OH277480 5.589 9.364 11.219 0.0399 0.0453 -0.2496 55806TIP3 H177481 5.542 9.316 11.287 -1.2290 1.1352 -0.3126 55806TIP3 H277482 5.555 9.328 11.137 0.1036 0.1005 -0.3005 55807TIP3 OH277483 0.136 2.164 15.205 0.2249 -0.0353 -0.1044 55807TIP3 H177484 0.055 2.130 15.244 1.4077 -0.3414 2.3268 55807TIP3 H277485 0.203 2.102 15.234 1.3825 0.2752 -1.9641 55808TIP3 OH277486 2.232 8.292 10.971 -0.1458 -0.4539 0.3572 55808TIP3 H177487 2.320 8.267 11.001 -0.1718 -1.4520 -0.3324 55808TIP3 H277488 2.192 8.334 11.047 0.5899 -0.8543 0.9904 55809TIP3 OH277489 3.618 2.050 10.864 -0.2187 -0.1902 -0.1094 55809TIP3 H177490 3.579 1.964 10.876 1.2588 -0.9503 -0.4302 55809TIP3 H277491 3.593 2.075 10.775 -1.7374 0.3320 0.4332 55810TIP3 OH277492 6.708 3.079 13.110 -0.0953 -0.0102 -0.1701 55810TIP3 H177493 6.637 3.030 13.151 -0.2795 1.4492 1.3916 55810TIP3 H277494 6.677 3.170 13.109 0.2041 0.1594 -3.0133 55811TIP3 OH277495 6.787 1.823 11.158 0.4629 0.5918 -0.1327 55811TIP3 H177496 6.696 1.796 11.143 0.5865 0.0665 0.0477 55811TIP3 H277497 6.779 1.906 11.205 0.0696 0.4097 0.1347 55812TIP3 OH277498 5.363 6.991 14.187 0.1562 -0.6626 -0.0648 55812TIP3 H177499 5.270 6.994 14.164 0.3546 0.8626 -0.7712 55812TIP3 H277500 5.403 6.937 14.120 0.0541 0.2378 -0.8728 55813TIP3 OH277501 9.045 7.502 11.866 -0.4637 0.0415 0.6702 55813TIP3 H177502 9.023 7.476 11.956 -0.2480 -0.2783 0.6334 55813TIP3 H277503 9.108 7.573 11.876 0.3535 -0.6745 0.7821 55814TIP3 OH277504 6.955 9.177 8.818 0.3278 -0.3144 -1.0579 55814TIP3 H177505 7.049 9.164 8.832 0.6184 -0.2484 -2.7411 55814TIP3 H277506 6.949 9.216 8.731 -1.1453 1.5685 -0.1937 55815TIP3 OH277507 5.808 3.152 11.147 -0.0906 0.0675 0.6607 55815TIP3 H177508 5.829 3.068 11.106 -1.9452 0.1224 -0.5080 55815TIP3 H277509 5.884 3.208 11.128 1.1030 -1.2671 1.3385 55816TIP3 OH277510 6.642 11.439 13.092 -0.0915 0.4309 0.6966 55816TIP3 H177511 6.632 11.509 13.156 1.1750 -0.9504 2.5023 55816TIP3 H277512 6.593 11.365 13.128 -1.7731 0.4077 -1.3801 55817TIP3 OH277513 9.307 5.103 10.890 0.2298 -0.5286 -0.0860 55817TIP3 H177514 9.319 5.082 10.797 0.6675 -2.0915 0.3016 55817TIP3 H277515 9.295 5.198 10.891 0.0368 -0.4974 -1.7558 55818TIP3 OH277516 2.094 2.282 14.450 -0.4436 -0.1369 -0.1562 55818TIP3 H177517 2.008 2.243 14.461 -0.3419 -0.2705 0.2047 55818TIP3 H277518 2.125 2.297 14.540 0.0853 -0.4805 -0.2756 55819TIP3 OH277519 11.302 11.232 10.832 -0.2051 0.4283 -0.2592 55819TIP3 H177520 11.258 11.270 10.756 1.8486 -0.2357 -1.8765 55819TIP3 H277521 11.239 11.168 10.866 -0.6438 -0.3251 -2.3311 55820TIP3 OH277522 6.150 4.743 14.099 0.7632 -0.2462 -0.6691 55820TIP3 H177523 6.184 4.795 14.026 0.1400 2.4417 0.8077 55820TIP3 H277524 6.098 4.674 14.058 -0.2940 1.6905 -2.7629 55821TIP3 OH277525 8.875 10.969 8.898 0.0132 0.3263 -0.2424 55821TIP3 H177526 8.799 10.944 8.846 -0.1756 -1.4920 0.8506 55821TIP3 H277527 8.950 10.939 8.847 -0.1187 -0.3207 -0.0579 55822TIP3 OH277528 3.223 2.103 12.886 0.1962 0.6608 -0.2983 55822TIP3 H177529 3.312 2.137 12.876 1.0278 -0.9198 1.2461 55822TIP3 H277530 3.171 2.179 12.913 0.9585 1.6876 -1.6026 55823TIP3 OH277531 9.895 9.489 13.193 0.2907 0.1116 0.2342 55823TIP3 H177532 9.971 9.495 13.250 0.4480 2.9954 -0.1325 55823TIP3 H277533 9.882 9.578 13.161 -0.4661 -1.1360 -3.3924 55824TIP3 OH277534 6.973 4.657 15.698 -0.3273 0.4156 -0.6414 55824TIP3 H177535 7.038 4.653 15.769 -0.7255 -1.9395 -0.3231 55824TIP3 H277536 7.017 4.706 15.628 0.8598 0.9685 0.4427 55825TIP3 OH277537 0.142 11.313 12.319 -0.1332 0.0040 -0.2135 55825TIP3 H177538 0.196 11.245 12.360 1.0222 -0.8382 -2.9381 55825TIP3 H277539 0.181 11.395 12.350 1.8849 -0.5940 -0.9957 55826TIP3 OH277540 8.476 6.273 10.278 0.1114 0.6297 -0.1826 55826TIP3 H177541 8.399 6.292 10.332 0.7514 1.6593 0.4160 55826TIP3 H277542 8.521 6.357 10.271 1.0507 0.0963 -0.7214 55827TIP3 OH277543 10.850 9.878 8.865 -0.4951 -0.3770 0.5809 55827TIP3 H177544 10.778 9.824 8.899 -1.5708 0.7894 0.2493 55827TIP3 H277545 10.806 9.943 8.811 0.7383 0.9621 1.1430 55828TIP3 OH277546 9.071 3.512 11.520 0.1730 -0.3230 -0.2040 55828TIP3 H177547 9.076 3.591 11.574 1.3246 -1.0397 0.8049 55828TIP3 H277548 8.986 3.474 11.541 0.0779 0.0746 0.1417 55829TIP3 OH277549 1.484 7.282 12.031 -0.2466 -0.1428 0.3832 55829TIP3 H177550 1.493 7.377 12.029 0.7973 -0.2193 0.8215 55829TIP3 H277551 1.469 7.261 12.124 0.2225 -0.4479 0.3971 55830TIP3 OH277552 7.504 10.292 8.886 -0.1422 0.1385 -0.0598 55830TIP3 H177553 7.533 10.370 8.840 -0.9596 0.8605 0.6245 55830TIP3 H277554 7.449 10.245 8.823 1.5926 -0.7102 -1.0081 55831TIP3 OH277555 0.491 8.120 9.476 -0.0060 0.2123 0.0704 55831TIP3 H177556 0.558 8.188 9.467 1.2426 -0.8765 0.9484 55831TIP3 H277557 0.492 8.097 9.569 -1.0110 -0.4383 -0.0643 55832TIP3 OH277558 6.783 7.197 11.274 0.0922 0.5361 0.4648 55832TIP3 H177559 6.767 7.104 11.286 -0.7116 0.5312 -0.5178 55832TIP3 H277560 6.741 7.238 11.350 -1.6089 0.2500 -0.2705 55833TIP3 OH277561 7.003 9.184 13.259 -0.3540 -0.2279 -0.4157 55833TIP3 H177562 6.979 9.216 13.347 -1.0305 -1.0361 -0.2861 55833TIP3 H277563 7.057 9.253 13.222 0.4675 -0.1390 0.8805 55834TIP3 OH277564 6.690 2.411 9.100 -0.1033 0.0664 0.4068 55834TIP3 H177565 6.655 2.402 9.189 0.2508 -0.4292 0.4987 55834TIP3 H277566 6.764 2.351 9.098 -0.1654 0.0135 -0.2592 55835TIP3 OH277567 4.045 11.245 14.276 -0.5767 -0.0661 0.2401 55835TIP3 H177568 4.095 11.256 14.195 -0.9933 1.2747 0.1361 55835TIP3 H277569 3.959 11.214 14.246 -0.3001 -0.9159 0.2976 55836TIP3 OH277570 0.864 3.675 10.595 -0.4919 -0.1304 -0.3779 55836TIP3 H177571 0.834 3.765 10.579 0.7653 0.3410 -0.1575 55836TIP3 H277572 0.891 3.643 10.509 -0.2144 -0.0246 -0.3301 55837TIP3 OH277573 9.200 8.651 8.985 -0.7231 0.2085 0.7777 55837TIP3 H177574 9.193 8.728 9.041 -0.5736 1.1751 -0.4818 55837TIP3 H277575 9.145 8.671 8.909 0.5117 -0.2482 -0.2832 55838TIP3 OH277576 1.065 6.756 7.934 0.0019 -0.2752 -0.1054 55838TIP3 H177577 1.038 6.763 8.026 1.4260 2.7240 0.2290 55838TIP3 H277578 1.147 6.706 7.937 1.1992 1.5873 0.6641 55839TIP3 OH277579 9.054 0.729 7.655 -0.0180 -0.0006 -0.3218 55839TIP3 H177580 9.015 0.673 7.587 1.1993 -0.5140 -0.6232 55839TIP3 H277581 9.080 0.809 7.609 1.4931 -0.6484 -0.6543 55840TIP3 OH277582 6.250 5.321 11.266 -0.6785 0.7224 0.7273 55840TIP3 H177583 6.189 5.381 11.310 -1.2131 0.1570 0.7718 55840TIP3 H277584 6.201 5.239 11.258 -0.0006 0.3299 0.5476 55841TIP3 OH277585 5.013 2.207 12.320 0.1313 0.0429 -0.1962 55841TIP3 H177586 5.035 2.192 12.412 -0.1594 -3.3071 -0.5480 55841TIP3 H277587 5.077 2.272 12.290 2.3194 -1.1470 1.5800 55842TIP3 OH277588 1.210 10.442 8.186 0.5265 -0.1419 -0.0638 55842TIP3 H177589 1.196 10.537 8.193 0.9267 -0.0571 -0.3478 55842TIP3 H277590 1.192 10.408 8.274 0.2666 0.1832 0.0104 55843TIP3 OH277591 10.810 7.283 9.986 -0.1742 -0.0872 0.2836 55843TIP3 H177592 10.718 7.307 9.996 -0.6926 -1.3843 -0.9674 55843TIP3 H277593 10.853 7.365 9.960 -1.2829 0.2198 -0.6868 55844TIP3 OH277594 8.396 0.892 9.197 0.2438 -0.1248 0.0917 55844TIP3 H177595 8.375 0.813 9.147 -0.1030 -0.4586 0.7585 55844TIP3 H277596 8.484 0.877 9.231 0.5062 0.1290 -0.4469 55845TIP3 OH277597 8.511 10.892 8.201 0.0822 0.4487 0.0097 55845TIP3 H177598 8.510 10.971 8.147 0.3538 0.4031 -0.0645 55845TIP3 H277599 8.466 10.826 8.147 2.3848 -0.2459 -1.1883 55846TIP3 OH277600 0.724 10.113 12.963 0.2007 -0.3831 -0.1512 55846TIP3 H177601 0.803 10.137 13.010 0.9725 0.7305 -1.9132 55846TIP3 H277602 0.687 10.196 12.933 -1.8800 -0.8536 0.9610 55847TIP3 OH277603 2.995 2.090 12.366 0.0911 0.6377 0.3455 55847TIP3 H177604 2.946 2.040 12.301 1.2554 -0.0049 -0.0770 55847TIP3 H277605 3.059 2.028 12.401 -1.0296 0.7200 2.7512 55848TIP3 OH277606 10.171 3.346 8.758 0.2927 -0.0471 -0.6605 55848TIP3 H177607 10.238 3.412 8.777 1.0479 -1.4433 1.8736 55848TIP3 H277608 10.090 3.396 8.749 1.2192 1.4207 -1.1398 55849TIP3 OH277609 7.739 1.712 13.354 0.1375 -0.0715 -0.3762 55849TIP3 H177610 7.822 1.676 13.384 1.0248 2.7669 0.9208 55849TIP3 H277611 7.672 1.656 13.394 1.4037 -0.0755 1.8909 55850TIP3 OH277612 3.524 2.819 12.911 0.5123 -0.1581 0.0128 55850TIP3 H177613 3.502 2.911 12.898 1.2592 0.1348 0.7340 55850TIP3 H277614 3.469 2.791 12.983 0.9333 -0.0217 0.3905 55851TIP3 OH277615 6.820 6.332 14.831 0.5581 0.1859 0.1687 55851TIP3 H177616 6.756 6.356 14.764 0.2831 -2.8130 -0.7877 55851TIP3 H277617 6.903 6.363 14.795 0.1863 0.1881 -0.7310 55852TIP3 OH277618 3.321 2.408 9.499 0.1470 -0.4577 0.0018 55852TIP3 H177619 3.314 2.386 9.407 -0.3579 -1.7950 0.3346 55852TIP3 H277620 3.399 2.463 9.505 0.5654 -0.9065 -1.1285 55853TIP3 OH277621 10.011 11.460 13.834 -0.5382 0.5204 0.6979 55853TIP3 H177622 10.054 11.531 13.787 -1.2272 0.7401 0.4011 55853TIP3 H277623 10.068 11.444 13.910 0.6558 0.0643 -0.2636 55854TIP3 OH277624 1.592 10.685 7.566 0.5895 0.0994 -0.1487 55854TIP3 H177625 1.572 10.592 7.577 -1.7284 0.6573 1.0235 55854TIP3 H277626 1.508 10.724 7.539 1.1336 2.0556 0.8350 55855TIP3 OH277627 2.297 8.089 7.812 0.0762 0.0021 0.0355 55855TIP3 H177628 2.382 8.045 7.804 0.1240 0.2682 -1.2364 55855TIP3 H277629 2.233 8.019 7.804 0.0866 0.1810 -3.9543 55856TIP3 OH277630 2.664 4.033 14.218 -0.0959 -0.4116 0.2738 55856TIP3 H177631 2.647 3.985 14.299 1.6654 0.6051 1.3191 55856TIP3 H277632 2.619 4.117 14.231 -0.5162 -0.5738 -0.1579 55857TIP3 OH277633 5.605 6.835 9.964 -0.5115 0.3648 -0.6552 55857TIP3 H177634 5.558 6.765 9.918 -0.6194 0.7512 -1.1514 55857TIP3 H277635 5.627 6.898 9.895 1.6298 -0.2679 -0.6483 55858TIP3 OH277636 7.383 7.604 9.507 -0.0052 0.1846 -0.3783 55858TIP3 H177637 7.443 7.629 9.577 -1.2686 2.6146 -0.0509 55858TIP3 H277638 7.370 7.510 9.519 0.4513 0.3781 2.1584 55859TIP3 OH277639 6.575 9.244 13.348 -0.4864 0.0556 0.5024 55859TIP3 H177640 6.590 9.155 13.379 -0.3775 -0.6553 -1.4332 55859TIP3 H277641 6.662 9.278 13.328 -0.5454 0.5380 1.0274 55860TIP3 OH277642 7.585 9.976 8.387 -0.2625 -0.3690 0.5903 55860TIP3 H177643 7.650 9.986 8.317 -0.5265 2.1839 0.6233 55860TIP3 H277644 7.539 9.895 8.364 -0.7071 0.6183 -2.5477 55861TIP3 OH277645 8.693 4.700 8.317 -0.0572 -0.2486 0.5501 55861TIP3 H177646 8.658 4.752 8.390 1.4606 0.0501 1.0971 55861TIP3 H277647 8.781 4.675 8.346 0.0253 -1.3406 -0.5991 55862TIP3 OH277648 2.832 7.192 10.938 0.2905 0.0069 0.1629 55862TIP3 H177649 2.820 7.109 10.891 0.7859 0.6570 -1.1595 55862TIP3 H277650 2.760 7.247 10.908 0.8639 0.5783 -0.1876 55863TIP3 OH277651 3.678 0.696 8.688 1.2549 0.1866 -0.1675 55863TIP3 H177652 3.677 0.602 8.707 -4.3942 0.2945 1.9312 55863TIP3 H277653 3.659 0.701 8.594 -1.3724 -0.9332 0.2333 55864TIP3 OH277654 7.782 10.654 12.892 0.2908 0.3960 0.3963 55864TIP3 H177655 7.770 10.623 12.802 1.3113 0.7772 0.1230 55864TIP3 H277656 7.831 10.735 12.884 -0.7351 1.1344 1.2361 55865TIP3 OH277657 8.491 6.638 11.923 0.3739 -0.1648 -0.3264 55865TIP3 H177658 8.576 6.681 11.936 0.5531 0.3568 -2.7114 55865TIP3 H277659 8.512 6.545 11.918 0.5468 -0.1992 0.6899 55866TIP3 OH277660 1.917 10.456 10.607 0.3023 -0.1750 -0.0691 55866TIP3 H177661 1.907 10.526 10.542 -2.4223 -0.4784 -0.0979 55866TIP3 H277662 1.959 10.384 10.559 1.5539 0.8183 -0.4984 55867TIP3 OH277663 2.000 4.129 12.009 -0.3367 0.2820 -0.0460 55867TIP3 H177664 2.020 4.206 11.956 0.8847 1.3362 1.8428 55867TIP3 H277665 1.944 4.075 11.953 -0.9399 2.3619 -1.5513 55868TIP3 OH277666 9.724 7.777 11.655 0.5885 -0.1918 0.5336 55868TIP3 H177667 9.657 7.727 11.701 1.8894 -1.9298 0.6142 55868TIP3 H277668 9.741 7.729 11.574 1.5279 0.3649 0.3769 55869TIP3 OH277669 1.653 11.519 10.650 -0.4561 1.0778 -0.3481 55869TIP3 H177670 1.728 11.576 10.632 0.7416 -0.9036 -2.0866 55869TIP3 H277671 1.659 11.499 10.743 0.4893 1.8700 -0.2276 55870TIP3 OH277672 7.668 4.977 11.829 0.1275 0.4409 -0.3123 55870TIP3 H177673 7.622 4.893 11.837 1.1337 0.0220 1.6111 55870TIP3 H277674 7.720 4.969 11.749 -0.5363 -0.3774 -0.6761 55871TIP3 OH277675 6.976 5.929 13.762 0.3304 0.6320 0.2362 55871TIP3 H177676 6.883 5.911 13.751 0.0366 1.1855 1.6861 55871TIP3 H277677 7.014 5.846 13.789 0.0089 0.7491 1.0542 55872TIP3 OH277678 4.190 6.857 8.907 -0.1838 -0.0066 -0.2326 55872TIP3 H177679 4.213 6.801 8.981 -0.8394 0.6780 0.5156 55872TIP3 H277680 4.255 6.927 8.907 0.7068 -0.8108 -1.2409 55873TIP3 OH277681 5.058 5.898 8.560 -0.2165 -0.1213 -0.3435 55873TIP3 H177682 5.027 5.884 8.471 -0.8108 2.6053 -0.6531 55873TIP3 H277683 5.151 5.921 8.550 -0.6325 1.6153 -0.4506 55874TIP3 OH277684 10.398 5.039 13.428 -0.4079 -0.5669 -0.1062 55874TIP3 H177685 10.338 5.036 13.354 1.1006 2.8719 -1.7320 55874TIP3 H277686 10.471 4.982 13.403 -0.0670 0.3066 -1.1785 55875TIP3 OH277687 7.462 6.557 12.470 0.0284 -0.5647 0.2838 55875TIP3 H177688 7.412 6.603 12.403 0.0501 -0.1012 0.5816 55875TIP3 H277689 7.458 6.614 12.547 0.8227 -0.6212 0.3777 55876TIP3 OH277690 7.626 2.604 11.457 0.1603 0.0463 0.4310 55876TIP3 H177691 7.622 2.669 11.528 1.6330 -1.0884 1.6099 55876TIP3 H277692 7.709 2.620 11.414 -0.0724 -0.2132 -0.1252 55877TIP3 OH277693 6.871 10.801 14.352 -0.2947 0.7840 -0.0728 55877TIP3 H177694 6.790 10.777 14.396 0.2577 -0.4052 0.3576 55877TIP3 H277695 6.844 10.834 14.266 -1.2500 0.9119 0.2741 55878TIP3 OH277696 4.808 4.018 13.919 0.0966 -0.1015 -0.0537 55878TIP3 H177697 4.875 4.031 13.852 0.2245 1.4780 0.3270 55878TIP3 H277698 4.740 3.967 13.876 0.5287 0.2170 -1.1450 55879TIP3 OH277699 9.628 7.696 14.098 0.2158 0.4448 0.6791 55879TIP3 H177700 9.627 7.648 14.181 1.6332 -2.4191 -0.8192 55879TIP3 H277701 9.554 7.661 14.049 -0.7917 2.3336 0.7589 55880TIP3 OH277702 11.318 5.641 12.757 -0.7982 -0.4606 0.0221 55880TIP3 H177703 11.380 5.674 12.691 -0.3661 -0.4111 0.4524 55880TIP3 H277704 11.370 5.631 12.836 -1.7122 1.2674 0.8849 55881TIP3 OH277705 8.999 7.644 14.650 0.2109 0.0892 -0.2132 55881TIP3 H177706 8.933 7.669 14.715 0.7517 -1.0161 0.8158 55881TIP3 H277707 8.949 7.612 14.576 -0.4220 -0.7336 0.5525 55882TIP3 OH277708 0.155 9.339 14.894 0.1948 -0.0525 0.2331 55882TIP3 H177709 0.223 9.401 14.870 -0.9568 1.3615 0.4829 55882TIP3 H277710 0.166 9.326 14.988 0.7161 -0.5928 0.1022 55883TIP3 OH277711 1.849 7.237 14.053 0.1846 -0.3149 0.0675 55883TIP3 H177712 1.851 7.175 14.125 0.6299 -0.9987 -0.5123 55883TIP3 H277713 1.926 7.293 14.067 -2.2052 2.6141 2.6727 55884TIP3 OH277714 5.294 7.459 14.277 0.0049 0.1503 -0.0522 55884TIP3 H177715 5.274 7.519 14.350 0.2808 0.0677 0.0906 55884TIP3 H277716 5.384 7.480 14.252 0.5427 -1.0240 0.8038 55885TIP3 OH277717 3.205 2.791 14.314 -0.0361 -0.2126 0.2224 55885TIP3 H177718 3.197 2.734 14.391 -3.2566 -0.3387 -0.0714 55885TIP3 H277719 3.298 2.813 14.310 0.6514 -2.2146 2.6746 55886TIP3 OH277720 4.395 4.200 9.838 0.1988 -0.1178 -0.5317 55886TIP3 H177721 4.364 4.268 9.898 -1.1182 -0.8428 -0.3342 55886TIP3 H277722 4.427 4.248 9.761 -0.0980 0.7480 -0.1299 55887TIP3 OH277723 9.292 10.908 11.261 0.4116 -0.2346 -0.6522 55887TIP3 H177724 9.244 10.841 11.214 1.7425 -0.0132 -2.4091 55887TIP3 H277725 9.376 10.867 11.282 0.6481 0.3833 -0.3730 55888TIP3 OH277726 3.069 5.299 8.257 0.1604 0.2452 0.2876 55888TIP3 H177727 3.109 5.227 8.207 0.7467 1.3552 -0.8989 55888TIP3 H277728 3.038 5.360 8.190 -0.7377 0.8972 1.2733 55889TIP3 OH277729 2.842 6.205 9.342 -0.0602 0.0810 -0.2901 55889TIP3 H177730 2.933 6.189 9.369 -0.5269 -0.0317 1.3093 55889TIP3 H277731 2.836 6.165 9.255 2.2719 2.8462 -1.8974 55890TIP3 OH277732 10.971 1.181 12.833 0.2750 0.2920 0.0924 55890TIP3 H177733 11.014 1.146 12.911 1.0614 -0.0865 -0.5063 55890TIP3 H277734 10.878 1.164 12.848 0.2038 1.9281 1.8083 55891TIP3 OH277735 1.425 1.218 10.869 -0.6377 -0.2683 -0.2052 55891TIP3 H177736 1.367 1.293 10.882 0.5931 0.9423 -1.3061 55891TIP3 H277737 1.370 1.151 10.828 -1.8433 -0.1304 1.1299 55892TIP3 OH277738 1.265 4.177 10.529 0.1176 -0.0697 0.4688 55892TIP3 H177739 1.172 4.189 10.549 0.0471 -0.1161 0.1772 55892TIP3 H277740 1.293 4.262 10.494 0.1546 -0.0959 0.4345 55893TIP3 OH277741 7.295 0.305 13.204 0.2779 0.4523 -0.0283 55893TIP3 H177742 7.266 0.393 13.182 1.5484 0.6238 -1.1604 55893TIP3 H277743 7.291 0.257 13.121 -0.9964 -0.7744 0.6726 55894TIP3 OH277744 2.943 2.855 14.385 -0.3411 0.3111 0.0550 55894TIP3 H177745 2.991 2.889 14.309 -1.2872 -0.6629 -1.0154 55894TIP3 H277746 2.859 2.900 14.382 -0.7321 -0.4103 -0.0214 55895TIP3 OH277747 3.079 10.368 13.812 0.4320 -0.4092 -0.4211 55895TIP3 H177748 2.989 10.340 13.831 0.2867 0.6272 0.5119 55895TIP3 H277749 3.087 10.359 13.717 -0.4561 -1.0916 -0.4419 55896TIP3 OH277750 11.237 8.471 9.865 -0.3414 0.2121 0.2550 55896TIP3 H177751 11.182 8.532 9.816 0.6417 -0.0513 -1.2485 55896TIP3 H277752 11.310 8.525 9.897 0.2712 -0.0441 -0.6591 55897TIP3 OH277753 0.150 8.710 8.438 -0.3055 0.4327 -0.3179 55897TIP3 H177754 0.212 8.648 8.477 0.1372 -0.4339 -2.3009 55897TIP3 H277755 0.129 8.770 8.510 0.2729 -1.1954 1.3078 55898TIP3 OH277756 4.976 9.035 7.770 -0.8187 -0.3217 0.1257 55898TIP3 H177757 4.985 9.130 7.777 -1.0940 -0.3650 1.2931 55898TIP3 H277758 5.058 9.006 7.730 -1.0890 0.4760 -1.0593 55899TIP3 OH277759 1.307 9.996 8.968 0.4523 -0.0598 -1.0670 55899TIP3 H177760 1.219 9.997 8.929 -0.2347 0.0148 0.4310 55899TIP3 H277761 1.338 9.907 8.953 -0.4479 -0.5039 -0.4114 55900TIP3 OH277762 7.473 4.390 12.877 0.8308 0.1476 -0.2630 55900TIP3 H177763 7.457 4.311 12.928 0.7627 0.4619 0.2035 55900TIP3 H277764 7.568 4.401 12.880 0.7057 1.0878 1.2077 55901TIP3 OH277765 3.704 9.402 9.456 0.3822 0.0450 -0.3302 55901TIP3 H177766 3.694 9.439 9.543 -0.7125 -1.0991 0.0682 55901TIP3 H277767 3.744 9.316 9.470 0.9604 0.1892 -1.0269 55902TIP3 OH277768 1.461 10.207 10.624 -0.0587 -0.6947 -0.4756 55902TIP3 H177769 1.461 10.117 10.591 0.3396 -0.8620 -0.0311 55902TIP3 H277770 1.552 10.235 10.617 0.0093 -0.6897 0.3582 55903TIP3 OH277771 0.511 8.561 10.325 0.1899 0.5790 0.1961 55903TIP3 H177772 0.419 8.586 10.336 0.6586 1.9611 1.4314 55903TIP3 H277773 0.523 8.554 10.231 -0.7583 2.2465 -0.0962 55904TIP3 OH277774 9.156 0.286 11.047 0.0211 0.6537 1.1478 55904TIP3 H177775 9.243 0.307 11.080 -0.3782 -0.3305 3.0062 55904TIP3 H277776 9.128 0.212 11.102 -1.2389 -0.2671 -0.6461 55905TIP3 OH277777 1.106 4.310 12.778 0.4803 -0.1015 0.4900 55905TIP3 H177778 1.179 4.357 12.737 -1.0560 0.1080 -2.2144 55905TIP3 H277779 1.139 4.221 12.790 1.1728 -0.0446 -0.7989 55906TIP3 OH277780 7.738 0.388 12.540 0.6073 0.1188 0.8211 55906TIP3 H177781 7.765 0.443 12.613 0.1038 1.6930 -0.1227 55906TIP3 H277782 7.670 0.331 12.576 0.0220 1.2011 1.4967 55907TIP3 OH277783 0.487 1.722 9.608 -0.1365 -0.2121 -0.0547 55907TIP3 H177784 0.438 1.804 9.605 -2.4739 -1.5622 -2.0179 55907TIP3 H277785 0.443 1.670 9.676 -0.0922 -0.6672 -0.3714 55908TIP3 OH277786 6.737 2.543 9.999 -0.5837 -0.2713 0.2398 55908TIP3 H177787 6.797 2.476 10.032 -0.8142 0.3412 2.0203 55908TIP3 H277788 6.773 2.569 9.915 1.0319 -0.7114 0.7653 55909TIP3 OH277789 11.173 2.969 13.342 0.2550 -0.2511 0.2608 55909TIP3 H177790 11.231 2.935 13.410 0.5009 -0.5719 -0.1036 55909TIP3 H277791 11.223 3.041 13.302 1.4210 -1.9621 -1.5899 55910TIP3 OH277792 9.635 7.269 9.631 -0.6200 0.8594 -0.7616 55910TIP3 H177793 9.597 7.203 9.573 -1.1557 0.9402 -0.5151 55910TIP3 H277794 9.683 7.220 9.697 -2.5064 0.5747 0.4996 55911TIP3 OH277795 11.244 7.022 13.388 0.0407 -0.0708 -0.0611 55911TIP3 H177796 11.186 7.086 13.348 -1.5530 -1.5375 -0.2198 55911TIP3 H277797 11.216 7.017 13.480 0.9491 0.2935 0.2519 55912TIP3 OH277798 7.370 3.446 14.445 0.0511 0.1583 0.2925 55912TIP3 H177799 7.388 3.529 14.490 -2.1808 0.0621 1.5195 55912TIP3 H277800 7.420 3.451 14.364 -1.2545 3.4619 -0.4747 55913TIP3 OH277801 1.178 0.938 10.198 -0.0709 0.6928 -0.5538 55913TIP3 H177802 1.253 0.957 10.253 0.5577 -1.5825 -0.5376 55913TIP3 H277803 1.215 0.907 10.115 -0.8894 -1.4938 -0.1818 55914TIP3 OH277804 8.231 0.174 15.750 0.2632 -0.1801 -0.4985 55914TIP3 H177805 8.211 0.084 15.724 0.6311 -0.1472 -0.9046 55914TIP3 H277806 8.246 0.169 15.845 0.5496 -0.5979 -0.5643 55915TIP3 OH277807 1.676 11.080 12.836 0.2477 -0.6072 -0.3605 55915TIP3 H177808 1.737 11.149 12.810 0.8989 -1.3330 -0.7987 55915TIP3 H277809 1.732 11.009 12.867 -0.4374 -0.2004 2.0797 55916TIP3 OH277810 3.464 7.813 8.370 -0.1953 -0.2912 -0.4097 55916TIP3 H177811 3.373 7.820 8.396 0.0634 1.2654 0.1481 55916TIP3 H277812 3.470 7.860 8.287 0.2653 0.3443 -0.0196 55917TIP3 OH277813 0.079 10.897 9.518 0.7478 0.2320 0.1402 55917TIP3 H177814 0.168 10.929 9.532 0.9271 0.2297 -0.9283 55917TIP3 H277815 0.080 10.857 9.431 -0.1497 -0.3039 0.3542 55918TIP3 OH277816 6.092 4.376 10.587 -0.0084 0.1336 -0.4195 55918TIP3 H177817 6.154 4.444 10.562 -0.7965 1.9571 2.2034 55918TIP3 H277818 6.145 4.295 10.586 2.0684 1.3946 0.3795 55919TIP3 OH277819 7.527 7.586 14.619 -0.0377 0.2484 0.1036 55919TIP3 H177820 7.613 7.577 14.660 0.4561 1.1687 -0.6811 55919TIP3 H277821 7.546 7.593 14.525 -1.0448 -0.5177 -0.1676 55920TIP3 OH277822 0.301 7.347 13.020 0.0394 -0.1091 -0.4085 55920TIP3 H177823 0.285 7.376 12.930 -0.4973 -0.2200 -0.3568 55920TIP3 H277824 0.383 7.298 13.015 0.0829 0.0001 -0.8166 55921TIP3 OH277825 0.556 3.546 10.256 -0.1298 0.2494 -0.1491 55921TIP3 H177826 0.535 3.472 10.199 -0.1397 0.2906 -0.1995 55921TIP3 H277827 0.522 3.521 10.342 -1.7596 0.9344 -0.5506 55922TIP3 OH277828 3.906 3.385 12.665 0.3472 -0.7583 -0.1292 55922TIP3 H177829 3.940 3.396 12.753 -1.4627 -2.1804 0.8177 55922TIP3 H277830 3.906 3.291 12.650 0.5478 -0.5478 -1.6289 55923TIP3 OH277831 6.174 10.094 10.338 0.6039 0.0501 0.1606 55923TIP3 H177832 6.099 10.089 10.279 1.7932 -0.2011 -1.3945 55923TIP3 H277833 6.232 10.160 10.299 2.1022 -1.1764 0.2124 55924TIP3 OH277834 1.717 6.597 11.154 -0.0352 0.3735 -0.0892 55924TIP3 H177835 1.779 6.617 11.225 -0.8213 0.2093 0.6613 55924TIP3 H277836 1.678 6.682 11.133 0.9088 0.5987 -1.0388 55925TIP3 OH277837 1.460 8.648 10.540 0.0364 -0.2091 0.5586 55925TIP3 H177838 1.551 8.676 10.549 0.4083 -1.5089 1.0205 55925TIP3 H277839 1.413 8.697 10.608 0.6720 -0.6752 1.3518 55926TIP3 OH277840 4.471 6.734 13.845 -0.0350 -0.4305 -0.3197 55926TIP3 H177841 4.559 6.715 13.877 0.1930 -0.1022 -0.7391 55926TIP3 H277842 4.477 6.726 13.750 0.1290 1.8434 -0.5655 55927TIP3 OH277843 9.712 9.902 8.312 -0.0618 -0.0487 -0.8315 55927TIP3 H177844 9.769 9.944 8.248 1.2422 1.7218 1.3420 55927TIP3 H277845 9.658 9.973 8.347 -0.1914 -0.7966 0.5757 55928TIP3 OH277846 8.759 7.924 12.848 0.2453 -0.1818 0.7935 55928TIP3 H177847 8.782 7.838 12.815 0.8599 0.5930 -0.9496 55928TIP3 H277848 8.837 7.953 12.896 0.4848 -0.1481 0.3933 55929TIP3 OH277849 9.885 4.429 12.280 -0.2167 -0.4042 -0.3180 55929TIP3 H177850 9.818 4.429 12.348 0.5858 -3.0941 0.6124 55929TIP3 H277851 9.910 4.521 12.270 -1.7636 0.2877 1.5934 55930TIP3 OH277852 7.723 7.991 14.906 -0.1256 0.6778 1.2796 55930TIP3 H177853 7.786 8.061 14.887 -0.3319 0.9189 1.4659 55930TIP3 H277854 7.655 8.034 14.959 -0.3754 0.3915 1.1959 55931TIP3 OH277855 11.042 1.988 10.933 0.0531 0.1469 -0.3223 55931TIP3 H177856 11.014 1.931 11.005 -0.4402 -0.9486 -1.3525 55931TIP3 H277857 11.133 2.010 10.955 0.8685 -2.4169 -0.6710 55932TIP3 OH277858 8.364 8.958 8.341 -0.4740 0.7234 -0.3977 55932TIP3 H177859 8.424 9.009 8.395 -1.1189 0.7563 0.3102 55932TIP3 H277860 8.420 8.918 8.274 0.2865 0.9948 0.0584 55933TIP3 OH277861 4.640 4.966 11.124 0.3221 0.0470 -0.3184 55933TIP3 H177862 4.568 4.959 11.062 -0.4972 -1.1621 0.7283 55933TIP3 H277863 4.597 4.970 11.210 1.4858 -0.3743 0.3036 55934TIP3 OH277864 0.711 1.154 8.523 0.5146 -0.2996 -0.2410 55934TIP3 H177865 0.642 1.196 8.575 1.7650 0.3564 0.9435 55934TIP3 H277866 0.743 1.223 8.465 2.8036 0.6489 1.9398 55935TIP3 OH277867 2.908 10.973 10.297 0.0029 0.3612 0.3825 55935TIP3 H177868 2.944 10.976 10.208 0.1100 1.9193 0.4603 55935TIP3 H277869 2.974 10.926 10.348 -1.1752 -2.9251 -0.7962 55936TIP3 OH277870 10.529 4.725 8.280 -0.6897 0.0308 -0.4795 55936TIP3 H177871 10.604 4.711 8.337 0.7368 -1.5021 -2.5818 55936TIP3 H277872 10.478 4.644 8.287 -1.3002 0.4262 -0.2789 55937TIP3 OH277873 7.928 4.749 15.877 0.1095 0.5148 0.5289 55937TIP3 H177874 7.972 4.779 15.797 -0.2157 -0.9476 -0.2363 55937TIP3 H277875 7.935 4.823 15.938 0.7938 1.4782 -0.6800 55938TIP3 OH277876 0.299 9.722 14.209 -0.1002 0.1635 0.1449 55938TIP3 H177877 0.277 9.632 14.187 3.0216 -0.6918 0.0146 55938TIP3 H277878 0.226 9.774 14.174 -1.1526 -2.1495 -1.3413 55939TIP3 OH277879 1.743 6.303 12.937 0.5252 0.0144 0.0494 55939TIP3 H177880 1.789 6.312 12.854 -0.8226 1.5015 -0.5940 55939TIP3 H277881 1.655 6.276 12.913 0.3080 -0.1957 1.0480 55940TIP3 OH277882 3.284 2.656 11.809 -0.5129 0.1824 0.4147 55940TIP3 H177883 3.331 2.730 11.847 0.8057 0.1714 -1.1038 55940TIP3 H277884 3.270 2.597 11.883 1.3832 0.4535 1.0466 55941TIP3 OH277885 1.634 2.057 15.253 0.1652 -0.1555 -0.0280 55941TIP3 H177886 1.607 2.145 15.227 -0.1254 -0.5289 -1.0432 55941TIP3 H277887 1.603 2.048 15.343 -0.9900 0.3073 -0.3609 55942TIP3 OH277888 5.897 11.219 12.831 0.1840 0.5985 -0.4072 55942TIP3 H177889 5.819 11.243 12.882 -1.7285 -1.8996 -1.9322 55942TIP3 H277890 5.942 11.302 12.816 -2.1979 2.1641 0.4766 55943TIP3 OH277891 0.267 7.309 12.587 0.1209 0.5577 -0.6059 55943TIP3 H177892 0.292 7.311 12.495 0.4502 1.9678 -0.5083 55943TIP3 H277893 0.343 7.345 12.633 -0.9686 2.2010 -0.0363 55944TIP3 OH277894 7.021 7.691 11.112 -0.2386 0.2787 -0.1809 55944TIP3 H177895 7.093 7.661 11.167 0.8301 -0.3358 -1.8392 55944TIP3 H277896 6.966 7.614 11.101 0.3893 -0.0457 -1.2045 55945TIP3 OH277897 2.848 4.246 14.700 0.4735 0.1383 -0.4084 55945TIP3 H177898 2.788 4.202 14.760 0.6393 0.5982 0.0975 55945TIP3 H277899 2.820 4.338 14.701 -0.9716 -0.1988 -2.7521 55946TIP3 OH277900 10.547 3.137 10.728 -0.4051 0.2677 0.5300 55946TIP3 H177901 10.480 3.090 10.679 -0.8983 1.6503 -0.1867 55946TIP3 H277902 10.549 3.095 10.814 -1.7695 -0.1757 0.3672 55947TIP3 OH277903 5.712 3.867 9.033 -0.1343 -0.1869 -0.6716 55947TIP3 H177904 5.787 3.816 9.002 0.6205 -0.1665 0.9871 55947TIP3 H277905 5.743 3.958 9.033 -0.3825 -0.1004 -0.6015 55948TIP3 OH277906 5.321 3.786 14.748 0.0023 -0.1281 0.6331 55948TIP3 H177907 5.320 3.874 14.785 -1.0108 -0.7731 2.2462 55948TIP3 H277908 5.408 3.778 14.709 0.1658 1.5270 0.5809 55949TIP3 OH277909 4.645 5.536 13.149 0.3987 -0.0245 0.2492 55949TIP3 H177910 4.612 5.586 13.074 0.9119 -0.3321 -0.1889 55949TIP3 H277911 4.577 5.545 13.215 0.2808 0.8772 0.0159 55950TIP3 OH277912 1.751 9.513 14.634 0.1131 0.7584 0.3867 55950TIP3 H177913 1.666 9.512 14.678 -0.6511 0.1841 -1.0436 55950TIP3 H277914 1.815 9.518 14.706 -1.0947 0.7002 1.5108 55951TIP3 OH277915 5.734 10.037 11.034 0.4555 -0.3550 -0.1150 55951TIP3 H177916 5.743 10.039 11.129 0.1940 -0.9256 -0.0712 55951TIP3 H277917 5.824 10.031 11.002 0.6554 1.4414 0.0208 55952TIP3 OH277918 8.880 6.702 9.671 -0.0948 -0.2411 -0.3694 55952TIP3 H177919 8.880 6.797 9.659 -2.9302 -0.3670 -2.3180 55952TIP3 H277920 8.908 6.690 9.762 -1.8770 2.6291 0.7277 55953TIP3 OH277921 6.606 10.298 9.027 -0.4255 -0.0582 0.5046 55953TIP3 H177922 6.667 10.357 9.071 -1.3051 1.1432 0.1599 55953TIP3 H277923 6.520 10.336 9.044 -0.8471 0.0594 -1.6365 55954TIP3 OH277924 1.082 10.163 8.122 -0.5858 0.7722 0.0750 55954TIP3 H177925 1.029 10.242 8.112 -0.3836 0.8313 -0.6183 55954TIP3 H277926 1.062 10.131 8.210 -0.8512 1.4607 0.2732 55955TIP3 OH277927 8.938 1.771 14.139 0.6800 0.1187 0.0757 55955TIP3 H177928 8.928 1.866 14.147 0.3204 0.2241 -1.3144 55955TIP3 H277929 8.963 1.741 14.226 1.1639 1.5388 0.4391 55956TIP3 OH277930 8.709 4.840 11.077 0.5882 0.6649 -0.2532 55956TIP3 H177931 8.719 4.760 11.127 0.1745 -0.0578 -1.2971 55956TIP3 H277932 8.630 4.881 11.112 0.9100 0.7261 0.4145 55957TIP3 OH277933 5.757 1.640 11.521 -1.1245 0.1376 -0.4022 55957TIP3 H177934 5.756 1.595 11.436 0.6951 0.3112 -0.5584 55957TIP3 H277935 5.739 1.572 11.585 0.1385 -0.5437 -0.7473 55958TIP3 OH277936 4.045 11.267 7.416 0.7647 -0.2966 0.8553 55958TIP3 H177937 3.998 11.190 7.384 1.1334 -0.0580 -0.3001 55958TIP3 H277938 3.980 11.336 7.420 0.9515 -0.0132 -0.5680 55959TIP3 OH277939 4.735 3.266 13.372 -0.0565 0.4707 -0.2357 55959TIP3 H177940 4.732 3.323 13.295 -0.5332 0.6049 -0.1264 55959TIP3 H277941 4.673 3.196 13.351 1.0493 -0.3915 -0.6605 55960TIP3 OH277942 6.315 9.800 13.601 -0.5770 -0.8357 -0.1045 55960TIP3 H177943 6.318 9.767 13.691 -1.1848 -1.7258 -0.4043 55960TIP3 H277944 6.253 9.742 13.556 -0.8581 0.0628 -0.9080 55961TIP3 OH277945 9.404 6.574 9.523 0.0720 0.4373 -0.7972 55961TIP3 H177946 9.346 6.639 9.482 -0.1864 0.5617 -0.2534 55961TIP3 H277947 9.372 6.567 9.613 0.3534 -0.1510 -0.7362 55962TIP3 OH277948 8.646 7.404 9.693 -0.0393 0.0247 -0.5993 55962TIP3 H177949 8.655 7.315 9.659 -2.0777 -0.5567 0.2676 55962TIP3 H277950 8.561 7.434 9.659 -1.2584 0.1329 2.2626 55963TIP3 OH277951 6.048 3.042 8.001 0.1691 -0.3024 -0.4966 55963TIP3 H177952 6.134 3.062 7.963 0.8209 0.8660 1.4513 55963TIP3 H277953 6.054 2.951 8.029 1.6546 0.3777 1.6574 55964TIP3 OH277954 9.691 11.532 8.555 0.6990 -0.0030 0.5759 55964TIP3 H177955 9.749 11.590 8.504 -0.3273 0.7564 0.2369 55964TIP3 H277956 9.605 11.544 8.515 0.5971 -2.4441 -0.0489 55965TIP3 OH277957 10.068 4.707 12.507 -0.6467 -0.1934 0.1421 55965TIP3 H177958 10.107 4.685 12.422 -1.4502 0.7587 -0.4869 55965TIP3 H277959 10.104 4.793 12.528 0.2795 -0.8247 1.2321 55966TIP3 OH277960 0.847 11.459 8.713 0.1140 0.2950 0.0347 55966TIP3 H177961 0.858 11.523 8.783 -0.6888 1.1761 -0.6208 55966TIP3 H277962 0.936 11.432 8.691 0.3567 -2.3390 3.4433 55967TIP3 OH277963 11.307 1.101 10.366 0.5495 -0.3057 0.3315 55967TIP3 H177964 11.350 1.185 10.352 -0.4020 0.1583 0.0620 55967TIP3 H277965 11.223 1.109 10.320 0.5298 -1.4789 0.1358 55968TIP3 OH277966 11.159 2.629 13.959 0.4194 0.3402 -0.4258 55968TIP3 H177967 11.211 2.691 13.908 -0.1449 2.2421 1.1365 55968TIP3 H277968 11.160 2.665 14.048 -1.7602 -0.7237 0.1061 55969TIP3 OH277969 0.367 7.759 11.281 0.1549 -0.7368 0.0785 55969TIP3 H177970 0.391 7.792 11.195 -2.0604 -1.1012 -0.7649 55969TIP3 H277971 0.421 7.681 11.294 -0.9946 -1.9747 -2.0269 55970TIP3 OH277972 8.446 9.505 10.038 -0.0634 0.4507 -0.1353 55970TIP3 H177973 8.474 9.451 10.112 0.9882 0.5238 -0.4559 55970TIP3 H277974 8.465 9.595 10.065 -0.5102 0.5502 -0.1465 55971TIP3 OH277975 10.339 10.823 12.067 -0.0548 0.7290 -0.2679 55971TIP3 H177976 10.389 10.790 11.993 0.6042 2.2061 -0.5070 55971TIP3 H277977 10.369 10.772 12.142 0.6241 0.5001 -0.6952 55972TIP3 OH277978 0.953 1.552 14.271 0.1329 -0.4855 0.2517 55972TIP3 H177979 0.925 1.462 14.288 -1.5437 -0.3377 -1.3672 55972TIP3 H277980 0.957 1.558 14.176 -1.9047 1.7138 0.2110 55973TIP3 OH277981 4.355 2.874 13.900 0.0930 -0.2345 0.6642 55973TIP3 H177982 4.435 2.867 13.952 0.1564 0.7174 0.7155 55973TIP3 H277983 4.306 2.945 13.940 0.0165 0.3395 -0.3967 55974TIP3 OH277984 2.411 11.397 13.848 -0.5017 -0.3476 0.2443 55974TIP3 H177985 2.465 11.417 13.924 -0.4023 -0.3137 0.1656 55974TIP3 H277986 2.367 11.479 13.827 0.2159 -0.0892 -0.3250 55975TIP3 OH277987 8.253 2.966 9.158 -0.0366 0.4047 0.1431 55975TIP3 H177988 8.295 2.894 9.205 -0.8544 -0.7779 -0.8969 55975TIP3 H277989 8.325 3.026 9.138 0.8139 -0.5703 0.2115 55976TIP3 OH277990 2.722 9.097 8.019 0.0072 -0.4871 0.2313 55976TIP3 H177991 2.808 9.062 8.044 0.6554 -0.1939 -1.4502 55976TIP3 H277992 2.736 9.135 7.932 -1.6019 0.4623 0.3499 55977TIP3 OH277993 5.878 2.449 8.455 0.2046 0.5375 -0.4000 55977TIP3 H177994 5.796 2.453 8.406 0.7154 0.5002 -1.2799 55977TIP3 H277995 5.869 2.372 8.511 -0.1999 0.2798 -0.8105 55978TIP3 OH277996 1.836 10.705 10.820 -0.2198 -0.3144 0.2628 55978TIP3 H177997 1.806 10.774 10.879 -0.2858 -1.7903 2.0890 55978TIP3 H277998 1.781 10.629 10.843 0.0117 -1.0492 -1.4785 55979TIP3 OH277999 5.830 4.556 10.904 0.7498 -0.2177 0.5366 55979TIP3 H178000 5.737 4.566 10.882 1.0544 0.3688 -0.5661 55979TIP3 H278001 5.857 4.643 10.933 1.0761 -0.2479 0.3277 55980TIP3 OH278002 4.721 6.295 8.974 -0.1388 0.1557 -0.3053 55980TIP3 H178003 4.769 6.371 8.941 0.0614 0.2922 0.2891 55980TIP3 H278004 4.633 6.329 8.993 -0.0271 0.2583 0.0323 55981TIP3 OH278005 6.441 1.473 9.357 0.5750 -0.2063 -0.5154 55981TIP3 H178006 6.364 1.512 9.399 0.6513 -0.0197 -0.5450 55981TIP3 H278007 6.515 1.524 9.390 0.6492 -0.1512 -0.7630 55982TIP3 OH278008 3.438 6.545 8.795 -0.5462 -0.1454 -0.4490 55982TIP3 H178009 3.491 6.469 8.818 -1.4596 -0.9867 -1.0042 55982TIP3 H278010 3.417 6.586 8.878 3.2185 1.8805 -0.2911 55983TIP3 OH278011 3.308 2.399 8.603 -0.1984 -0.1320 0.1648 55983TIP3 H178012 3.264 2.372 8.522 -0.6419 1.7266 -0.2618 55983TIP3 H278013 3.396 2.424 8.575 -0.2712 0.2716 0.2954 55984TIP3 OH278014 2.162 6.202 9.708 -0.1780 0.3867 -0.0833 55984TIP3 H178015 2.109 6.254 9.770 -0.2805 -1.1274 1.1624 55984TIP3 H278016 2.253 6.222 9.733 -0.2110 -0.8768 1.2177 55985TIP3 OH278017 0.037 5.603 12.815 0.1649 0.1417 -0.0933 55985TIP3 H178018 0.056 5.554 12.735 -0.7958 0.5420 -0.5880 55985TIP3 H278019 0.085 5.685 12.806 1.8032 -0.6789 0.7503 55986TIP3 OH278020 10.890 5.474 10.652 -0.1462 0.0379 -0.0992 55986TIP3 H178021 10.883 5.505 10.562 -0.7411 -0.7766 -0.3392 55986TIP3 H278022 10.853 5.545 10.704 1.4450 1.1269 -0.3485 55987TIP3 OH278023 0.956 10.095 10.441 0.3346 0.1254 -0.1653 55987TIP3 H178024 1.041 10.053 10.433 1.1560 1.7869 -0.5201 55987TIP3 H278025 0.919 10.093 10.353 -0.4071 -1.3360 0.1387 55988TIP3 OH278026 2.108 9.082 13.896 0.0494 0.3197 0.7220 55988TIP3 H178027 2.062 9.082 13.812 0.2477 0.4732 0.6120 55988TIP3 H278028 2.189 9.130 13.878 -0.2079 0.9258 1.1646 55989TIP3 OH278029 5.895 3.092 15.272 -0.6027 0.6622 0.1061 55989TIP3 H178030 5.832 3.163 15.259 -0.9389 0.3473 -0.0018 55989TIP3 H278031 5.869 3.025 15.208 0.2528 0.8068 -0.4061 55990TIP3 OH278032 7.468 0.840 13.369 0.3480 0.4548 0.0281 55990TIP3 H178033 7.506 0.787 13.298 0.5268 1.7176 -0.8560 55990TIP3 H278034 7.385 0.871 13.334 0.1575 0.6026 0.6000 55991TIP3 OH278035 6.118 -0.012 8.470 -0.0137 0.0361 0.2453 55991TIP3 H178036 6.190 -0.060 8.510 0.4612 2.6130 2.8288 55991TIP3 H278037 6.154 0.075 8.451 -2.1939 1.1694 0.9172 55992TIP3 OH278038 11.336 3.004 11.172 0.2540 0.0731 -0.2389 55992TIP3 H178039 11.270 3.057 11.218 1.9529 0.3839 1.9914 55992TIP3 H278040 11.300 2.993 11.084 -1.8216 1.9288 0.2819 55993TIP3 OH278041 7.887 6.016 14.772 0.1565 -0.1780 0.2481 55993TIP3 H178042 7.821 6.058 14.716 1.6383 2.5767 0.4303 55993TIP3 H278043 7.841 5.998 14.854 -0.2180 2.7336 0.7898 55994TIP3 OH278044 9.968 10.955 10.006 0.0693 -0.2749 0.7026 55994TIP3 H178045 9.933 11.035 9.968 2.6840 0.1773 -1.0741 55994TIP3 H278046 10.002 10.906 9.931 0.5618 -1.9802 1.9787 55995TIP3 OH278047 9.139 0.762 8.614 1.1512 0.1311 -0.0654 55995TIP3 H178048 9.112 0.808 8.535 -0.6425 -0.9742 -0.1588 55995TIP3 H278049 9.171 0.677 8.583 1.2389 0.0114 0.3403 55996TIP3 OH278050 4.316 10.908 12.015 -0.5171 -0.3927 0.8723 55996TIP3 H178051 4.235 10.869 12.048 -0.4093 -0.7436 0.7215 55996TIP3 H278052 4.292 10.941 11.928 -0.6525 0.0375 1.0658 55997TIP3 OH278053 7.872 0.797 13.457 0.1628 -0.1978 -0.4666 55997TIP3 H178054 7.825 0.730 13.408 -0.6553 -0.6890 0.9336 55997TIP3 H278055 7.815 0.875 13.452 1.9749 1.1228 -3.7130 55998TIP3 OH278056 8.387 8.572 13.697 -1.3140 0.4471 0.2628 55998TIP3 H178057 8.384 8.552 13.603 -0.7097 -0.2720 0.3906 55998TIP3 H278058 8.400 8.488 13.739 -0.3957 0.9017 0.9253 55999TIP3 OH278059 3.683 0.861 14.268 0.2757 -1.0175 0.0673 55999TIP3 H178060 3.732 0.937 14.238 -2.4188 0.9101 0.1641 55999TIP3 H278061 3.626 0.838 14.195 -1.0637 -1.0200 1.0709 56000TIP3 OH278062 6.260 6.369 12.304 0.4614 -0.1195 -0.0064 56000TIP3 H178063 6.191 6.303 12.297 0.9249 -0.8408 1.8127 56000TIP3 H278064 6.213 6.450 12.328 0.2654 -0.7230 1.7559 56001TIP3 OH278065 8.913 2.675 13.795 -0.1294 0.1661 -0.2056 56001TIP3 H178066 8.820 2.667 13.817 0.3377 1.6103 2.6740 56001TIP3 H278067 8.914 2.678 13.699 -2.7374 -2.8580 -0.5015 56002TIP3 OH278068 11.336 6.483 13.281 -0.0656 0.0121 -0.0497 56002TIP3 H178069 11.379 6.437 13.353 1.7792 1.6969 0.0253 56002TIP3 H278070 11.272 6.540 13.323 0.2479 0.2067 0.1680 56003TIP3 OH278071 8.344 3.094 13.381 -0.2895 -0.0560 -0.4084 56003TIP3 H178072 8.386 3.178 13.360 0.7925 -0.8112 -1.3799 56003TIP3 H278073 8.392 3.061 13.457 0.5190 -0.6380 -1.1530 56004TIP3 OH278074 6.040 11.322 15.452 -0.4999 -0.3365 0.6038 56004TIP3 H178075 6.005 11.392 15.398 1.2253 -0.9258 -1.4017 56004TIP3 H278076 5.964 11.270 15.477 -1.6760 1.6271 1.2920 56005TIP3 OH278077 2.958 1.318 9.504 -0.5914 0.1021 -0.0175 56005TIP3 H178078 2.906 1.258 9.558 -0.1815 -0.5804 -0.3704 56005TIP3 H278079 3.042 1.273 9.492 -0.0116 1.0628 0.3066 56006TIP3 OH278080 5.149 5.382 15.312 0.6964 0.0240 0.3391 56006TIP3 H178081 5.129 5.330 15.390 -0.0896 -0.5366 -0.2245 56006TIP3 H278082 5.229 5.429 15.335 0.8910 -0.7016 1.2120 56007TIP3 OH278083 9.071 10.195 11.046 -0.0760 -0.1483 -0.1195 56007TIP3 H178084 9.011 10.239 10.985 -0.4918 0.9925 1.0736 56007TIP3 H278085 9.157 10.226 11.020 0.1218 -2.0732 -2.0800 56008TIP3 OH278086 8.305 10.716 7.295 0.3518 0.1398 -0.0020 56008TIP3 H178087 8.399 10.698 7.296 0.1555 -1.1003 -0.9146 56008TIP3 H278088 8.267 10.645 7.346 -0.1633 0.0200 -0.5386 56009TIP3 OH278089 9.991 2.054 9.526 -0.5714 0.2624 0.6141 56009TIP3 H178090 9.998 2.145 9.553 -1.5924 0.3587 0.5676 56009TIP3 H278091 9.937 2.056 9.447 3.0033 0.0865 -2.0623 56010TIP3 OH278092 4.806 4.292 9.818 -0.3905 -0.3360 -0.0948 56010TIP3 H178093 4.873 4.347 9.858 0.8127 -3.2182 2.2420 56010TIP3 H278094 4.853 4.236 9.757 -1.1670 -0.4423 -0.6146 56011TIP3 OH278095 9.275 11.413 10.472 -0.1332 -0.4470 0.1702 56011TIP3 H178096 9.291 11.506 10.489 -1.5953 -0.3363 1.1512 56011TIP3 H278097 9.304 11.368 10.551 0.0464 -0.7676 -0.0736 56012TIP3 OH278098 8.002 1.806 9.574 0.6632 -0.2846 -0.0989 56012TIP3 H178099 7.924 1.812 9.520 1.3866 1.1709 -1.0689 56012TIP3 H278100 8.074 1.822 9.513 1.6350 -0.5494 0.9541 56013TIP3 OH278101 3.324 9.526 13.337 -0.0625 -0.3436 -0.2613 56013TIP3 H178102 3.309 9.611 13.295 0.5201 -0.3219 -0.4216 56013TIP3 H278103 3.418 9.514 13.335 -0.1592 -1.1016 -0.4300 56014TIP3 OH278104 2.498 7.237 9.008 0.2420 0.5070 0.2059 56014TIP3 H178105 2.548 7.205 8.932 2.1526 -0.4713 1.7934 56014TIP3 H278106 2.416 7.187 9.004 0.9167 -0.6117 -0.4410 56015TIP3 OH278107 1.449 2.868 10.636 0.8440 -0.0191 -0.5324 56015TIP3 H178108 1.469 2.798 10.573 0.5095 -0.9577 0.3675 56015TIP3 H278109 1.425 2.943 10.582 0.7067 -0.7555 -1.5293 56016TIP3 OH278110 1.838 7.411 11.064 0.3689 0.2030 -0.3878 56016TIP3 H178111 1.771 7.421 10.996 1.6072 -0.0922 -1.7089 56016TIP3 H278112 1.919 7.400 11.015 1.2511 -0.4394 1.1619 56017TIP3 OH278113 3.515 9.263 10.456 0.4334 0.1363 0.3624 56017TIP3 H178114 3.468 9.260 10.372 1.1123 0.7305 -0.0525 56017TIP3 H278115 3.463 9.322 10.510 0.4748 0.4654 0.0474 56018TIP3 OH278116 10.117 1.875 10.849 0.4217 -0.7913 0.1700 56018TIP3 H178117 10.088 1.849 10.937 -0.3996 0.2942 0.2499 56018TIP3 H278118 10.041 1.858 10.793 1.1155 -1.9586 -0.4406 56019TIP3 OH278119 10.867 5.812 9.663 -0.4304 -0.1675 -0.5686 56019TIP3 H178120 10.812 5.888 9.683 0.6643 0.1664 1.3885 56019TIP3 H278121 10.810 5.737 9.679 -1.0449 0.1969 -0.9823 56020TIP3 OH278122 4.429 11.554 12.123 0.5872 -0.0570 -0.0621 56020TIP3 H178123 4.373 11.521 12.194 2.6527 0.1133 1.7680 56020TIP3 H278124 4.484 11.620 12.165 1.4121 0.5636 -2.0199 56021TIP3 OH278125 10.012 6.809 8.972 0.4973 0.1132 -0.5091 56021TIP3 H178126 10.107 6.811 8.987 0.6147 -1.1520 -0.8862 56021TIP3 H278127 10.003 6.812 8.876 0.0193 2.5726 -0.4459 56022TIP3 OH278128 2.248 7.010 13.140 0.3125 -0.5501 0.0123 56022TIP3 H178129 2.316 7.075 13.161 0.0081 0.2242 -1.3349 56022TIP3 H278130 2.208 7.043 13.060 -0.4272 -1.9734 -0.2122 56023TIP3 OH278131 5.259 2.241 8.940 0.0024 -0.5502 -0.2828 56023TIP3 H178132 5.266 2.309 8.873 0.2211 -0.4713 -0.1812 56023TIP3 H278133 5.185 2.187 8.912 -1.7276 1.0866 0.8716 56024TIP3 OH278134 6.058 3.418 14.054 0.2698 0.3515 -0.0662 56024TIP3 H178135 6.128 3.435 13.991 0.5672 0.7936 0.3801 56024TIP3 H278136 6.005 3.498 14.053 0.9333 0.8336 1.0796 56025TIP3 OH278137 7.704 0.228 8.856 0.3533 -0.6469 -0.1889 56025TIP3 H178138 7.693 0.300 8.794 -0.5549 -1.2213 -0.7125 56025TIP3 H278139 7.799 0.215 8.862 0.4355 -1.0478 -2.0047 56026TIP3 OH278140 5.087 6.901 12.584 0.1579 -0.2743 0.4026 56026TIP3 H178141 5.106 6.988 12.620 1.0838 -0.5392 0.5770 56026TIP3 H278142 5.030 6.861 12.650 0.8918 -0.3209 1.0223 56027TIP3 OH278143 11.240 8.483 11.292 0.1314 -0.0186 0.2865 56027TIP3 H178144 11.168 8.470 11.230 1.3063 -2.5045 -0.7173 56027TIP3 H278145 11.291 8.554 11.255 0.5849 -1.1909 -1.4679 56028TIP3 OH278146 2.685 8.951 13.023 0.0531 0.0169 0.0697 56028TIP3 H178147 2.685 8.988 13.111 1.3327 1.1521 -0.3725 56028TIP3 H278148 2.610 8.891 13.022 0.6178 -0.8390 2.2620 56029TIP3 OH278149 3.984 5.873 8.860 0.0174 0.1022 -0.4813 56029TIP3 H178150 3.944 5.952 8.825 0.7098 0.0420 -1.4412 56029TIP3 H278151 3.960 5.804 8.798 0.2451 -0.2594 -0.1782 56030TIP3 OH278152 10.105 7.889 11.105 0.5298 0.6444 0.1365 56030TIP3 H178153 10.145 7.853 11.185 0.1661 -0.1311 -0.0224 56030TIP3 H278154 10.075 7.976 11.131 0.1590 0.2934 0.9396 56031TIP3 OH278155 9.806 8.887 10.200 0.8356 0.6364 -0.0349 56031TIP3 H178156 9.872 8.953 10.221 0.6090 0.6489 0.6883 56031TIP3 H278157 9.754 8.926 10.130 2.1541 0.2443 -1.2679 56032TIP3 OH278158 5.549 3.964 8.710 0.6114 0.4148 0.1371 56032TIP3 H178159 5.485 3.932 8.773 0.5032 2.3123 1.0466 56032TIP3 H278160 5.627 3.909 8.724 -0.4514 -1.2777 -0.3304 56033TIP3 OH278161 3.528 9.100 8.774 0.1020 0.0841 -0.1218 56033TIP3 H178162 3.597 9.111 8.709 -0.8040 0.7651 -0.9914 56033TIP3 H278163 3.447 9.108 8.725 -0.6208 -1.0099 0.8293 56034TIP3 OH278164 1.698 8.947 10.633 -0.2174 -0.3318 0.0442 56034TIP3 H178165 1.692 8.856 10.604 -0.5032 -0.7612 1.3637 56034TIP3 H278166 1.647 8.996 10.569 1.7419 -0.7527 -1.9637 56035TIP3 OH278167 0.621 8.939 13.876 0.2654 0.1238 0.1426 56035TIP3 H178168 0.562 8.879 13.831 -0.1450 0.6436 -0.0215 56035TIP3 H278169 0.686 8.883 13.917 0.4051 -0.3837 -0.7547 56036TIP3 OH278170 3.445 2.791 9.720 0.1101 0.1479 -0.3196 56036TIP3 H178171 3.455 2.734 9.796 0.3364 0.6336 0.0223 56036TIP3 H278172 3.500 2.751 9.652 1.3663 0.6965 0.3437 56037TIP3 OH278173 2.167 6.193 8.553 -0.4403 0.5586 -0.3916 56037TIP3 H178174 2.094 6.145 8.514 1.2155 -0.9701 -1.7715 56037TIP3 H278175 2.210 6.236 8.480 1.3163 -0.3679 0.0479 56038TIP3 OH278176 1.577 6.367 13.474 -0.5404 0.1610 0.0835 56038TIP3 H178177 1.494 6.390 13.433 0.1748 0.0646 -1.5096 56038TIP3 H278178 1.638 6.434 13.445 0.2589 -0.5670 0.0296 56039TIP3 OH278179 7.407 2.889 12.683 -0.2409 0.1047 0.1935 56039TIP3 H178180 7.494 2.918 12.657 -0.6556 0.3342 -0.9832 56039TIP3 H278181 7.391 2.934 12.766 0.8734 -0.1825 0.5752 56040TIP3 OH278182 9.581 7.050 14.179 -0.4107 -0.2990 0.3035 56040TIP3 H178183 9.511 6.985 14.172 0.3317 -1.2589 1.5150 56040TIP3 H278184 9.645 7.025 14.112 -0.2633 -0.6417 0.5731 56041TIP3 OH278185 3.409 8.266 10.501 -0.4080 -0.1273 0.4406 56041TIP3 H178186 3.327 8.221 10.522 -0.4723 -1.0154 -1.4648 56041TIP3 H278187 3.391 8.310 10.418 0.9030 0.0264 0.2199 56042TIP3 OH278188 1.179 1.585 11.217 -0.1065 0.1435 -0.3267 56042TIP3 H178189 1.224 1.504 11.238 1.5289 1.0128 -0.3203 56042TIP3 H278190 1.238 1.631 11.158 -1.8192 0.5422 -1.8248 56043TIP3 OH278191 5.128 5.008 14.123 -0.4590 0.1493 -0.0888 56043TIP3 H178192 5.039 5.038 14.103 -0.2758 1.0906 0.4315 56043TIP3 H278193 5.183 5.086 14.110 0.2259 -0.3088 0.0071 56044TIP3 OH278194 9.263 6.593 9.216 0.1506 -0.3002 -0.0867 56044TIP3 H178195 9.347 6.613 9.258 -1.0876 0.3809 2.2650 56044TIP3 H278196 9.242 6.504 9.245 -0.8778 0.3020 1.1589 56045TIP3 OH278197 3.532 6.495 9.225 0.5306 -0.5738 -0.5297 56045TIP3 H178198 3.591 6.532 9.159 1.0040 -2.6284 -1.3157 56045TIP3 H278199 3.583 6.499 9.307 0.8685 -0.2435 -0.7529 56046TIP3 OH278200 6.192 8.852 12.603 -0.0537 -0.3385 -0.5203 56046TIP3 H178201 6.104 8.874 12.572 -1.2404 -1.6673 1.5999 56046TIP3 H278202 6.211 8.767 12.562 -0.2604 -0.5804 -0.1244 56047TIP3 OH278203 6.717 8.579 12.626 0.7160 0.4818 0.1934 56047TIP3 H178204 6.810 8.587 12.644 0.3933 3.2049 1.1030 56047TIP3 H278205 6.707 8.609 12.535 0.8275 -0.8906 -0.2886 56048TIP3 OH278206 1.537 2.496 11.602 0.3393 -0.2979 -0.2841 56048TIP3 H178207 1.445 2.478 11.586 0.4944 -1.7397 0.3329 56048TIP3 H278208 1.579 2.485 11.517 0.3118 -2.3131 -0.0954 56049TIP3 OH278209 3.119 0.632 12.586 0.2862 -0.0218 0.3010 56049TIP3 H178210 3.064 0.702 12.549 0.1796 -1.8230 -3.4723 56049TIP3 H278211 3.058 0.559 12.600 0.9470 -0.4595 0.9310 56050TIP3 OH278212 1.497 2.412 12.136 -0.1763 0.3019 0.4405 56050TIP3 H178213 1.560 2.341 12.148 -1.3708 -0.9368 -0.4366 56050TIP3 H278214 1.447 2.387 12.058 -0.7218 2.0397 0.1916 56051TIP3 OH278215 6.586 8.983 13.418 0.2083 0.5343 -0.3656 56051TIP3 H178216 6.630 8.913 13.370 -0.0034 -0.9407 1.4665 56051TIP3 H278217 6.501 8.945 13.442 0.5900 0.9176 1.7434 56052TIP3 OH278218 1.306 9.960 9.470 0.4365 -0.1615 0.1362 56052TIP3 H178219 1.381 9.911 9.504 1.1783 0.4820 -0.5430 56052TIP3 H278220 1.256 9.985 9.548 1.6266 0.5286 0.6953 56053TIP3 OH278221 7.358 2.241 14.084 0.5382 0.1833 0.1146 56053TIP3 H178222 7.325 2.316 14.134 0.3525 -0.2814 0.6892 56053TIP3 H278223 7.444 2.223 14.121 -0.5454 -1.6431 1.8994 56054TIP3 OH278224 5.299 5.931 11.792 -0.3435 -0.3630 -0.4927 56054TIP3 H178225 5.310 5.966 11.880 0.5665 0.3289 -0.8697 56054TIP3 H278226 5.259 6.003 11.743 -2.1088 -1.1822 -0.3521 56055TIP3 OH278227 4.368 11.130 12.164 -0.0877 -0.3919 -0.7097 56055TIP3 H178228 4.358 11.054 12.107 1.3844 -0.0022 -1.5280 56055TIP3 H278229 4.460 11.155 12.156 -0.3116 0.8887 0.2957 56056TIP3 OH278230 3.340 1.521 9.504 -0.1672 -0.3203 -0.6604 56056TIP3 H178231 3.341 1.601 9.451 -0.1428 0.0666 -0.0856 56056TIP3 H278232 3.424 1.521 9.549 -0.9311 0.3449 0.8141 56057TIP3 OH278233 4.691 0.401 7.416 0.7564 -0.0088 0.8649 56057TIP3 H178234 4.643 0.397 7.333 2.3121 -0.1082 -0.0918 56057TIP3 H278235 4.724 0.491 7.420 -0.6401 0.4698 2.2020 56058TIP3 OH278236 4.100 2.370 14.984 -0.5439 0.3288 -0.3809 56058TIP3 H178237 4.005 2.384 14.985 -0.7912 -1.1091 0.3378 56058TIP3 H278238 4.120 2.343 15.074 0.6209 0.9700 -0.4289 56059TIP3 OH278239 6.705 5.217 9.609 -0.2515 -0.3200 0.3748 56059TIP3 H178240 6.686 5.308 9.585 2.0258 -0.0827 -0.8360 56059TIP3 H278241 6.777 5.224 9.672 0.7256 -1.2703 -0.5859 56060TIP3 OH278242 1.002 5.501 13.921 0.2137 -0.4845 -0.1553 56060TIP3 H178243 0.930 5.455 13.878 -0.3307 -2.0479 2.1995 56060TIP3 H278244 1.017 5.451 14.002 0.6134 2.6539 1.8894 56061TIP3 OH278245 0.695 10.347 7.810 -0.0506 0.1080 0.3879 56061TIP3 H178246 0.627 10.408 7.779 0.7100 2.4117 2.9323 56061TIP3 H278247 0.736 10.316 7.729 -1.3404 1.9511 -1.0964 56062TIP3 OH278248 2.059 4.848 11.426 0.3086 -1.1927 -0.5812 56062TIP3 H178249 2.151 4.856 11.401 0.1442 -1.0849 -1.1592 56062TIP3 H278250 2.060 4.851 11.522 0.7979 0.0892 -0.6027 56063TIP3 OH278251 4.215 1.548 7.864 0.6433 0.0960 -0.6284 56063TIP3 H178252 4.304 1.518 7.884 1.1090 1.6168 -0.2509 56063TIP3 H278253 4.214 1.560 7.769 1.2469 1.2068 -0.5119 56064TIP3 OH278254 10.331 5.402 8.261 0.7307 0.5416 0.5045 56064TIP3 H178255 10.359 5.408 8.170 0.4148 -0.3352 0.3451 56064TIP3 H278256 10.251 5.455 8.266 1.3105 1.4430 0.5200 56065TIP3 OH278257 11.106 11.382 13.395 -0.2626 -0.1059 -0.6220 56065TIP3 H178258 11.019 11.408 13.367 -0.0121 0.1206 -1.2057 56065TIP3 H278259 11.116 11.292 13.364 -0.7250 -0.5621 0.4754 56066TIP3 OH278260 4.702 11.015 13.505 -0.3933 -0.4502 -0.1217 56066TIP3 H178261 4.710 10.920 13.494 2.7947 -0.1148 -2.0482 56066TIP3 H278262 4.652 11.044 13.428 2.3043 -0.3155 -1.9940 56067TIP3 OH278263 6.630 0.381 8.688 -0.0133 0.2181 0.2644 56067TIP3 H178264 6.574 0.434 8.630 2.1385 -0.3353 -2.5644 56067TIP3 H278265 6.610 0.290 8.664 1.5179 0.0006 -0.3368 56068TIP3 OH278266 2.955 9.030 15.180 -0.2268 -0.0376 -0.7566 56068TIP3 H178267 3.040 9.013 15.221 0.2012 2.5670 -0.3349 56068TIP3 H278268 2.895 8.968 15.221 0.7190 0.6675 1.9268 56069TIP3 OH278269 1.494 10.171 13.648 0.3333 0.9513 0.3572 56069TIP3 H178270 1.530 10.212 13.727 1.4858 0.9786 -0.1769 56069TIP3 H278271 1.517 10.079 13.656 0.0160 0.8636 0.2806 56070TIP3 OH278272 2.831 4.214 8.414 0.7114 0.2551 -0.1665 56070TIP3 H178273 2.823 4.243 8.504 -1.8806 0.5010 -0.3853 56070TIP3 H278274 2.861 4.123 8.420 1.2282 0.4820 0.8822 56071TIP3 OH278275 2.332 2.599 14.454 0.6008 -0.8930 0.4095 56071TIP3 H178276 2.284 2.616 14.535 1.6655 -1.1949 1.1245 56071TIP3 H278277 2.358 2.507 14.461 -0.5529 -1.3603 -0.9604 56072TIP3 OH278278 1.245 10.635 13.906 -0.2922 -0.4818 0.3624 56072TIP3 H178279 1.248 10.708 13.966 3.1093 -0.9169 0.8793 56072TIP3 H278280 1.155 10.602 13.913 -1.3020 2.2732 1.6667 56073TIP3 OH278281 9.047 0.130 10.415 0.5275 0.1450 0.3025 56073TIP3 H178282 8.972 0.092 10.460 0.5303 -0.1860 0.0323 56073TIP3 H278283 9.031 0.225 10.417 -1.3734 0.0077 -2.2194 56074TIP3 OH278284 11.423 10.608 14.304 -0.0024 -0.2440 -0.5942 56074TIP3 H178285 11.437 10.517 14.330 -1.5639 0.1083 1.8125 56074TIP3 H278286 11.505 10.652 14.325 0.0471 -0.7097 0.1957 56075TIP3 OH278287 9.249 3.004 7.929 -0.0538 -0.4103 0.3631 56075TIP3 H178288 9.307 2.944 7.975 -0.6397 -0.1773 1.4501 56075TIP3 H278289 9.176 2.949 7.899 0.0577 -0.4687 0.1986 56076TIP3 OH278290 4.574 4.353 9.043 0.0120 -0.1333 -0.1593 56076TIP3 H178291 4.591 4.403 8.963 -1.1907 -1.0631 -1.0502 56076TIP3 H278292 4.510 4.405 9.092 3.3608 2.2668 2.1088 56077TIP3 OH278293 8.957 4.065 7.395 0.3206 0.0693 0.1982 56077TIP3 H178294 8.978 3.984 7.349 0.6199 -0.3415 1.0355 56077TIP3 H278295 9.042 4.101 7.420 0.1977 0.7558 -0.3518 56078TIP3 OH278296 4.895 10.799 9.176 -0.0908 1.1127 0.2808 56078TIP3 H178297 4.811 10.760 9.151 -0.6094 1.8829 0.7925 56078TIP3 H278298 4.886 10.892 9.155 1.0853 1.0164 -0.8084 56079TIP3 OH278299 2.019 5.749 13.883 -0.1264 -0.6435 0.1509 56079TIP3 H178300 2.078 5.713 13.949 0.8217 1.9697 0.8449 56079TIP3 H278301 2.000 5.837 13.913 -0.5097 0.2957 -2.5273 56080TIP3 OH278302 4.916 2.117 14.602 -0.3445 0.0013 -0.1121 56080TIP3 H178303 4.935 2.025 14.582 0.6610 0.2913 -0.5220 56080TIP3 H278304 4.873 2.150 14.522 -0.7972 -0.1280 0.0721 56081TIP3 OH278305 4.841 6.371 13.436 0.6227 0.2047 -0.0146 56081TIP3 H178306 4.883 6.364 13.351 -0.2333 0.3875 -0.4612 56081TIP3 H278307 4.748 6.376 13.417 0.4446 0.7165 0.9025 56082TIP3 OH278308 8.795 0.174 11.001 0.7519 -0.1635 0.3583 56082TIP3 H178309 8.855 0.138 11.066 0.1406 -0.6001 0.6920 56082TIP3 H278310 8.779 0.263 11.031 2.2771 0.4349 -0.4763 56083TIP3 OH278311 8.076 1.238 10.521 -0.1281 0.6006 -0.1045 56083TIP3 H178312 8.004 1.228 10.582 -0.0927 0.2953 -0.1066 56083TIP3 H278313 8.149 1.191 10.562 -0.6111 -1.2106 -1.1997 56084TIP3 OH278314 4.013 2.493 10.508 -0.0283 0.0369 0.4255 56084TIP3 H178315 4.066 2.422 10.471 -0.0320 0.2306 0.0456 56084TIP3 H278316 3.949 2.448 10.563 0.8211 -0.1677 1.2715 56085TIP3 OH278317 5.898 7.962 9.418 0.0470 0.1102 -0.4798 56085TIP3 H178318 5.931 7.943 9.506 -0.6269 0.1853 -0.2082 56085TIP3 H278319 5.969 8.010 9.376 1.7684 -2.7696 -1.1362 56086TIP3 OH278320 7.930 7.947 7.822 0.4043 -0.1470 0.1831 56086TIP3 H178321 7.890 7.879 7.767 2.4028 0.3947 -2.0929 56086TIP3 H278322 8.018 7.913 7.841 -0.1146 -0.1784 2.9219 56087TIP3 OH278323 2.497 1.044 9.644 0.1060 -0.2781 -0.0481 56087TIP3 H178324 2.455 1.063 9.728 -0.7383 1.0107 -0.7218 56087TIP3 H278325 2.469 0.955 9.623 -1.5197 0.1775 0.0201 56088TIP3 OH278326 8.823 4.974 13.957 -0.3555 -0.2615 0.6008 56088TIP3 H178327 8.893 4.994 13.895 -1.1907 0.4433 -0.1289 56088TIP3 H278328 8.789 5.060 13.983 -0.5600 -0.5768 1.4155 56089TIP3 OH278329 6.018 11.260 11.708 -0.5171 -0.1520 -0.3492 56089TIP3 H178330 5.981 11.271 11.620 1.8142 -0.6249 -1.4712 56089TIP3 H278331 6.103 11.218 11.693 -0.1965 -0.5515 2.1797 56090TIP3 OH278332 8.086 10.183 7.081 0.5627 -0.2947 -0.0283 56090TIP3 H178333 8.054 10.205 6.993 1.0303 -0.9137 -0.3670 56090TIP3 H278334 8.156 10.245 7.097 -0.2192 0.5066 0.3564 56091TIP3 OH278335 5.315 5.945 14.437 -0.5631 -0.2562 0.1007 56091TIP3 H178336 5.365 6.016 14.477 -1.2157 -0.3895 1.1911 56091TIP3 H278337 5.375 5.870 14.439 -0.0805 0.1109 -0.5142 56092TIP3 OH278338 0.686 7.941 12.980 0.0629 -0.1101 0.2156 56092TIP3 H178339 0.646 7.864 13.020 -0.6340 -0.0754 -0.3895 56092TIP3 H278340 0.747 7.904 12.916 -0.3788 -0.1724 -0.1795 56093TIP3 OH278341 10.633 8.028 10.292 0.2774 0.6356 0.5918 56093TIP3 H178342 10.633 7.953 10.351 -1.2419 -0.2067 -0.3974 56093TIP3 H278343 10.611 7.991 10.206 -2.1943 2.3619 0.3729 56094TIP3 OH278344 5.415 9.783 12.485 -0.4190 -0.3858 -0.3640 56094TIP3 H178345 5.322 9.765 12.471 -0.1686 -0.1217 -2.9255 56094TIP3 H278346 5.460 9.716 12.434 0.6933 1.2768 -1.6932 56095TIP3 OH278347 3.447 5.424 8.652 0.1406 0.5426 0.1838 56095TIP3 H178348 3.421 5.343 8.609 -0.0412 -0.1089 1.4727 56095TIP3 H278349 3.397 5.492 8.607 0.5643 0.0037 -1.1491 56096TIP3 OH278350 2.662 1.636 12.594 0.1866 0.1676 -0.4027 56096TIP3 H178351 2.723 1.682 12.536 -0.5072 -0.0366 -1.3089 56096TIP3 H278352 2.703 1.642 12.680 1.9275 -0.6988 -1.1090 56097TIP3 OH278353 0.427 10.602 7.417 0.4657 0.1902 0.0269 56097TIP3 H178354 0.354 10.605 7.355 0.1400 -1.6237 0.2584 56097TIP3 H278355 0.505 10.622 7.364 -0.0052 0.4102 -0.5895 56098TIP3 OH278356 2.030 3.197 14.198 0.0282 0.1098 0.4049 56098TIP3 H178357 2.034 3.292 14.182 1.2711 -0.0695 -0.4538 56098TIP3 H278358 2.119 3.173 14.223 -0.2627 -0.8451 0.5504 56099TIP3 OH278359 7.351 9.367 14.216 0.4488 -0.2382 -0.0878 56099TIP3 H178360 7.330 9.347 14.307 0.5508 -0.9337 -0.2099 56099TIP3 H278361 7.437 9.327 14.201 0.8083 0.5769 -0.2605 56100TIP3 OH278362 5.642 6.788 13.134 -0.2800 0.0327 -0.5485 56100TIP3 H178363 5.649 6.692 13.137 0.3142 0.0837 -0.1135 56100TIP3 H278364 5.550 6.805 13.152 -0.2679 -0.4376 -0.0011 56101TIP3 OH278365 4.905 9.593 10.152 0.2906 -0.5452 0.1260 56101TIP3 H178366 4.931 9.522 10.093 -0.1518 -0.3947 -0.2518 56101TIP3 H278367 4.813 9.577 10.170 -0.4649 1.1871 -1.7827 56102TIP3 OH278368 9.811 3.353 13.718 0.6513 -0.0444 -0.2159 56102TIP3 H178369 9.764 3.285 13.766 1.3683 -0.2897 0.1472 56102TIP3 H278370 9.849 3.409 13.786 -0.6949 1.2876 -0.4973 56103TIP3 OH278371 3.642 5.619 12.194 0.4459 0.0724 0.3041 56103TIP3 H178372 3.721 5.570 12.172 0.5055 0.2859 0.0445 56103TIP3 H278373 3.651 5.638 12.288 0.9252 0.4919 0.1782 56104TIP3 OH278374 7.567 1.140 14.810 -0.5938 -0.0971 -0.1250 56104TIP3 H178375 7.540 1.222 14.768 -0.4949 1.0983 1.9852 56104TIP3 H278376 7.592 1.083 14.738 0.6004 2.1815 -1.6398 56105TIP3 OH278377 5.856 9.379 14.570 -0.3546 -0.2446 -0.1080 56105TIP3 H178378 5.872 9.469 14.599 1.7168 -0.3513 -0.7836 56105TIP3 H278379 5.826 9.334 14.649 -1.7346 1.0718 0.1752 56106TIP3 OH278380 11.222 6.812 8.615 -0.0210 0.1413 -0.0577 56106TIP3 H178381 11.176 6.741 8.570 1.3275 -0.1340 -1.0526 56106TIP3 H278382 11.210 6.888 8.558 -0.0373 0.3068 0.1657 56107TIP3 OH278383 8.239 0.046 14.455 0.5545 0.0776 0.0238 56107TIP3 H178384 8.163 0.015 14.504 1.4419 0.1380 1.4816 56107TIP3 H278385 8.212 0.040 14.363 -1.2276 0.1619 0.5067 56108TIP3 OH278386 6.233 7.390 13.879 -0.1121 0.4693 0.3640 56108TIP3 H178387 6.319 7.432 13.884 0.3561 -0.4663 0.2163 56108TIP3 H278388 6.251 7.297 13.874 -1.1740 0.1849 1.4174 56109TIP3 OH278389 1.847 5.293 11.354 -0.4142 0.2269 -0.5329 56109TIP3 H178390 1.908 5.265 11.286 -2.2744 -0.2107 -2.0787 56109TIP3 H278391 1.799 5.214 11.379 -1.2633 0.7949 -0.3072 56110TIP3 OH278392 7.857 3.542 12.488 0.1653 0.0117 0.0362 56110TIP3 H178393 7.888 3.587 12.409 2.7661 0.9043 1.4232 56110TIP3 H278394 7.923 3.475 12.504 -1.0175 -1.0222 0.7552 56111TIP3 OH278395 5.069 2.786 12.845 -0.3902 0.1966 -0.5765 56111TIP3 H178396 4.994 2.729 12.859 -0.7199 -0.0027 -2.7813 56111TIP3 H278397 5.047 2.867 12.890 -1.7178 -0.0422 -0.7638 56112TIP3 OH278398 2.810 4.537 12.837 0.4850 -0.0510 -0.2535 56112TIP3 H178399 2.893 4.509 12.798 0.2036 -1.0134 -0.1869 56112TIP3 H278400 2.804 4.489 12.919 -1.3210 -2.0180 -1.4313 56113TIP3 OH278401 11.329 11.339 7.790 0.2503 -0.2341 0.3493 56113TIP3 H178402 11.255 11.304 7.739 -0.3745 -0.8301 1.6099 56113TIP3 H278403 11.328 11.433 7.772 -0.5486 -0.3009 -0.0105 56114TIP3 OH278404 11.292 10.212 12.365 0.3971 0.1957 0.2605 56114TIP3 H178405 11.307 10.131 12.316 -2.5980 0.8796 -2.1180 56114TIP3 H278406 11.239 10.185 12.440 -0.1308 -0.1345 -0.2253 56115TIP3 OH278407 1.152 0.037 9.358 -0.3188 0.1761 0.0645 56115TIP3 H178408 1.193 0.121 9.376 0.3013 0.4607 -2.3012 56115TIP3 H278409 1.058 0.054 9.363 -0.1989 1.0394 -0.4116 56116TIP3 OH278410 4.219 6.240 9.414 -0.0404 0.4305 0.2546 56116TIP3 H178411 4.149 6.305 9.411 -0.6614 -0.1744 1.1607 56116TIP3 H278412 4.187 6.172 9.474 1.7201 0.6040 1.4862 56117TIP3 OH278413 1.884 9.709 14.510 -0.7376 -0.1233 -0.4560 56117TIP3 H178414 1.795 9.743 14.523 -1.0228 -1.0704 0.1482 56117TIP3 H278415 1.875 9.614 14.517 0.4375 -0.1939 0.3623 56118TIP3 OH278416 9.970 4.380 8.426 0.4293 0.2654 -0.3374 56118TIP3 H178417 10.021 4.414 8.353 1.1532 0.6729 0.3415 56118TIP3 H278418 9.884 4.423 8.417 0.8233 1.0689 -0.4007 56119TIP3 OH278419 0.392 0.936 14.108 -0.0065 0.2430 -0.2541 56119TIP3 H178420 0.448 0.880 14.161 0.1036 0.7709 0.1868 56119TIP3 H278421 0.306 0.930 14.149 -0.1489 -0.1166 -0.5951 56120TIP3 OH278422 10.417 0.809 15.019 0.4256 0.8407 0.2328 56120TIP3 H178423 10.435 0.886 14.965 -0.1047 0.0229 -1.1603 56120TIP3 H278424 10.476 0.742 14.985 -0.3758 0.1252 0.2269 56121TIP3 OH278425 2.418 8.737 12.929 0.4206 0.2881 0.1027 56121TIP3 H178426 2.390 8.694 13.010 2.2808 -1.8024 -0.2702 56121TIP3 H278427 2.499 8.692 12.904 0.3924 1.4598 -2.4622 56122TIP3 OH278428 6.308 10.780 7.784 0.1277 -0.8001 -0.0436 56122TIP3 H178429 6.360 10.851 7.748 0.3423 -1.2935 -0.7241 56122TIP3 H278430 6.279 10.730 7.708 -0.9186 -0.8361 0.3506 56123TIP3 OH278431 10.972 8.171 11.413 0.2533 0.4890 -0.1778 56123TIP3 H178432 10.981 8.239 11.479 0.5477 -0.1707 0.4757 56123TIP3 H278433 11.060 8.160 11.377 0.7263 -1.1654 1.3762 56124TIP3 OH278434 5.802 2.245 12.162 0.0311 -0.4721 0.5147 56124TIP3 H178435 5.801 2.228 12.068 -1.1368 -1.1240 0.6387 56124TIP3 H278436 5.843 2.331 12.170 0.4945 -0.5787 -0.5540 56125TIP3 OH278437 2.434 11.236 13.614 -0.1319 -0.0892 0.2857 56125TIP3 H178438 2.349 11.270 13.586 -0.3326 -0.6736 0.1568 56125TIP3 H278439 2.428 11.233 13.710 -1.0866 -2.1164 0.2298 56126TIP3 OH278440 7.337 10.491 6.865 0.1640 0.3246 -0.0994 56126TIP3 H178441 7.287 10.564 6.828 0.3613 -0.3474 -1.7638 56126TIP3 H278442 7.273 10.419 6.872 0.0366 0.5334 1.2788 56127TIP3 OH278443 3.597 1.151 9.152 0.2985 -0.2266 -0.6986 56127TIP3 H178444 3.591 1.062 9.118 -0.9874 -0.3046 -0.3061 56127TIP3 H278445 3.558 1.146 9.239 -0.4687 0.8718 -0.9614 56128TIP3 OH278446 6.281 10.550 9.308 0.5315 -0.3756 -0.1675 56128TIP3 H178447 6.214 10.618 9.309 0.1167 -0.7803 0.9876 56128TIP3 H278448 6.318 10.550 9.396 1.4091 -0.7837 -0.5228 56129TIP3 OH278449 8.105 10.301 11.850 0.3798 0.0676 -0.4623 56129TIP3 H178450 8.160 10.316 11.927 1.5016 -2.0101 -0.8149 56129TIP3 H278451 8.138 10.220 11.811 -1.1683 0.2320 -2.2665 56130TIP3 OH278452 6.177 4.311 8.898 0.5587 0.2022 0.1037 56130TIP3 H178453 6.129 4.233 8.925 -1.2252 0.2206 -2.6032 56130TIP3 H278454 6.254 4.278 8.852 0.8591 0.0990 0.6720 56131TIP3 OH278455 6.622 8.216 11.817 0.7072 0.4263 -0.1550 56131TIP3 H178456 6.529 8.242 11.812 0.5252 -0.4310 -2.4644 56131TIP3 H278457 6.658 8.271 11.887 -1.0214 2.4594 -0.7446 56132TIP3 OH278458 2.498 0.101 8.792 -0.1345 0.2263 -0.0530 56132TIP3 H178459 2.500 0.007 8.777 -0.0617 0.2004 0.1197 56132TIP3 H278460 2.499 0.110 8.888 -1.4638 0.3599 -0.0284 56133TIP3 OH278461 4.650 6.079 13.083 -0.0737 -0.0773 -0.5863 56133TIP3 H178462 4.681 6.051 13.169 -0.0555 -1.9164 -1.1345 56133TIP3 H278463 4.666 6.173 13.080 2.1256 -0.3565 0.5156 56134TIP3 OH278464 1.466 3.864 11.175 0.2780 0.2125 -0.1233 56134TIP3 H178465 1.384 3.815 11.171 -0.2034 0.9645 0.2432 56134TIP3 H278466 1.529 3.802 11.210 0.4622 -1.1156 -2.6056 56135TIP3 OH278467 3.786 0.509 14.116 0.5598 0.3340 -0.9161 56135TIP3 H178468 3.702 0.498 14.070 1.2083 -2.0393 -1.6660 56135TIP3 H278469 3.847 0.454 14.068 2.2863 1.0473 0.3561 56136TIP3 OH278470 10.356 9.021 9.401 -0.4448 0.1459 -0.1326 56136TIP3 H178471 10.329 8.936 9.435 -0.0501 -0.3777 -1.0768 56136TIP3 H278472 10.278 9.056 9.359 -0.6275 0.2814 0.3223 56137TIP3 OH278473 4.901 0.800 9.641 0.7245 -0.6479 0.1749 56137TIP3 H178474 4.825 0.785 9.698 0.7200 0.3761 0.4642 56137TIP3 H278475 4.920 0.715 9.603 -0.9076 -0.8233 -0.3136 56138TIP3 OH278476 1.288 7.762 9.686 -1.0463 0.9378 0.2926 56138TIP3 H178477 1.320 7.690 9.632 -0.7045 1.1344 0.2292 56138TIP3 H278478 1.350 7.833 9.670 -0.2289 0.6217 1.8736 56139TIP3 OH278479 11.593 4.564 10.674 -0.1428 0.6842 -0.6237 56139TIP3 H178480 11.564 4.630 10.611 -1.2182 -0.4344 -1.3370 56139TIP3 H278481 11.523 4.499 10.675 0.4435 0.0314 0.7881 56140TIP3 OH278482 10.922 1.222 8.212 0.2950 -0.7992 0.2789 56140TIP3 H178483 11.003 1.246 8.257 0.5912 -0.8618 -0.2152 56140TIP3 H278484 10.889 1.305 8.176 -0.3302 -0.6235 1.2241 56141TIP3 OH278485 5.634 4.193 13.091 0.1684 -0.2727 -0.0853 56141TIP3 H178486 5.583 4.214 13.013 -0.3012 -1.6011 -0.1515 56141TIP3 H278487 5.617 4.265 13.152 -0.0579 0.3832 -0.9181 56142TIP3 OH278488 5.211 3.307 12.717 -0.0729 -0.1481 0.2907 56142TIP3 H178489 5.299 3.334 12.742 -0.6276 1.1857 0.8819 56142TIP3 H278490 5.154 3.344 12.784 -1.1577 -0.3130 -0.5080 56143TIP3 OH278491 9.844 9.810 13.163 -0.2126 -0.2189 -0.1919 56143TIP3 H178492 9.770 9.834 13.108 -0.1387 1.4450 0.3741 56143TIP3 H278493 9.921 9.831 13.111 -0.1212 -0.9175 -0.3562 56144TIP3 OH278494 4.812 3.135 8.094 -0.2121 0.4599 -0.1307 56144TIP3 H178495 4.862 3.093 8.024 2.8526 2.3925 0.6881 56144TIP3 H278496 4.806 3.068 8.163 0.2059 -0.2028 -0.7240 56145TIP3 OH278497 10.771 11.417 12.042 0.6355 0.2590 0.4079 56145TIP3 H178498 10.801 11.404 11.952 0.4031 1.0804 0.2043 56145TIP3 H278499 10.848 11.398 12.096 0.4517 -1.4540 0.1288 56146TIP3 OH278500 1.416 1.525 10.431 -0.3420 0.2548 -0.0351 56146TIP3 H178501 1.322 1.529 10.450 -0.2902 1.0101 0.0950 56146TIP3 H278502 1.439 1.434 10.448 -0.9568 0.1678 0.3910 56147TIP3 OH278503 5.196 9.034 12.330 -0.0645 0.7281 0.5772 56147TIP3 H178504 5.155 9.114 12.364 0.4291 0.8230 0.9637 56147TIP3 H278505 5.161 9.025 12.241 1.9428 2.9127 -0.5511 56148TIP3 OH278506 9.519 6.517 12.657 0.6862 0.6404 0.6118 56148TIP3 H178507 9.563 6.456 12.716 0.1420 -0.5474 -0.1912 56148TIP3 H278508 9.462 6.568 12.715 0.5462 -0.1525 1.1930 56149TIP3 OH278509 8.808 11.337 12.342 0.1257 -0.3813 -0.1072 56149TIP3 H178510 8.754 11.258 12.346 -0.9044 0.3195 0.0584 56149TIP3 H278511 8.897 11.304 12.327 -0.5105 -1.5022 -1.6403 56150TIP3 OH278512 10.469 7.876 7.080 -0.0745 -0.0611 0.5316 56150TIP3 H178513 10.531 7.948 7.091 -1.7560 1.0434 4.4077 56150TIP3 H278514 10.412 7.906 7.009 -0.4396 2.3208 1.7084 56151TIP3 OH278515 3.527 9.803 10.849 -0.0036 0.4565 0.0382 56151TIP3 H178516 3.507 9.893 10.823 0.3208 0.5186 0.0074 56151TIP3 H278517 3.621 9.802 10.862 0.2100 -0.2272 -1.3675 56152TIP3 OH278518 5.407 0.876 11.440 -0.1377 -0.5311 0.1366 56152TIP3 H178519 5.364 0.944 11.387 -0.4811 -0.3977 0.5713 56152TIP3 H278520 5.397 0.908 11.530 -0.1016 -1.0495 0.3264 56153TIP3 OH278521 6.922 1.095 8.341 -0.1303 -0.5340 0.0841 56153TIP3 H178522 6.924 1.035 8.416 -0.6154 -1.0506 -0.3142 56153TIP3 H278523 7.009 1.136 8.341 -0.1933 -0.3647 1.0576 56154TIP3 OH278524 3.611 7.821 9.056 -0.3077 0.2939 -0.6140 56154TIP3 H178525 3.686 7.870 9.022 0.9037 -1.3802 -0.4805 56154TIP3 H278526 3.629 7.811 9.150 0.1814 -1.5212 -0.8578 56155TIP3 OH278527 6.914 11.560 10.663 -0.3493 0.1872 0.2959 56155TIP3 H178528 6.896 11.505 10.587 0.5525 0.3306 -0.0323 56155TIP3 H278529 6.925 11.498 10.735 -0.6838 0.0232 0.2115 56156TIP3 OH278530 8.606 9.786 11.607 0.0155 0.5793 -0.2923 56156TIP3 H178531 8.645 9.837 11.536 0.9095 0.4076 0.0713 56156TIP3 H278532 8.612 9.842 11.684 -0.0352 0.3740 -0.1364 56157TIP3 OH278533 5.755 7.649 8.160 -0.6256 0.5757 0.0445 56157TIP3 H178534 5.804 7.606 8.091 0.2339 0.5063 0.6731 56157TIP3 H278535 5.795 7.736 8.167 -0.6789 0.5715 0.4626 56158TIP3 OH278536 2.758 1.817 11.940 -0.4073 -0.1593 0.2555 56158TIP3 H178537 2.842 1.798 11.897 1.5784 0.2155 3.6111 56158TIP3 H278538 2.732 1.902 11.904 0.7090 -0.1956 -0.7227 56159TIP3 OH278539 10.170 2.798 13.904 0.0710 -0.0874 0.1978 56159TIP3 H178540 10.228 2.723 13.893 -0.3344 -0.3120 -0.4564 56159TIP3 H278541 10.138 2.817 13.815 -0.0832 0.6543 0.4009 56160TIP3 OH278542 10.196 6.271 9.757 -0.3597 0.2885 0.1270 56160TIP3 H178543 10.252 6.347 9.741 0.8347 -0.8331 -1.3632 56160TIP3 H278544 10.146 6.261 9.676 1.0672 -1.7331 -0.5696 56161TIP3 OH278545 7.645 4.868 14.068 0.2556 0.2882 0.0500 56161TIP3 H178546 7.624 4.913 13.986 -0.3296 1.5519 0.8502 56161TIP3 H278547 7.606 4.782 14.059 0.3844 0.3285 -1.0823 56162TIP3 OH278548 2.921 10.566 9.175 0.1174 0.2790 -0.1170 56162TIP3 H178549 2.987 10.573 9.106 -0.1101 0.9782 -0.2680 56162TIP3 H278550 2.949 10.629 9.241 0.6365 -0.7709 0.6949 56163TIP3 OH278551 3.454 6.959 13.446 -0.0866 -0.7075 -0.0283 56163TIP3 H178552 3.491 6.944 13.359 1.9030 0.2682 0.5725 56163TIP3 H278553 3.491 6.890 13.500 0.8431 0.2245 0.5668 56164TIP3 OH278554 8.770 1.194 11.473 0.3990 0.7097 0.1686 56164TIP3 H178555 8.795 1.202 11.381 0.5466 0.7902 0.2167 56164TIP3 H278556 8.815 1.115 11.503 0.1478 0.5392 0.1049 56165TIP3 OH278557 10.776 0.952 8.309 0.4326 -0.2212 -0.3534 56165TIP3 H178558 10.793 1.044 8.288 -0.0363 0.2892 1.4057 56165TIP3 H278559 10.842 0.904 8.258 1.0585 1.1133 -0.8501 56166TIP3 OH278560 11.077 6.284 12.610 0.4112 -0.4780 0.1414 56166TIP3 H178561 11.111 6.372 12.626 -0.2668 -0.3578 0.9750 56166TIP3 H278562 11.136 6.226 12.659 0.7870 -0.4869 -0.3113 56167TIP3 OH278563 8.772 3.676 11.436 0.3979 -0.0597 -0.3622 56167TIP3 H178564 8.798 3.597 11.483 2.7379 0.6120 -0.3927 56167TIP3 H278565 8.729 3.644 11.356 1.7685 -1.3451 -0.6338 56168TIP3 OH278566 8.390 0.803 10.681 -0.0667 -0.0265 0.2186 56168TIP3 H178567 8.483 0.805 10.658 0.0059 1.5199 0.4873 56168TIP3 H278568 8.361 0.894 10.670 -0.1211 0.9445 5.5047 56169TIP3 OH278569 6.942 10.474 8.222 0.1314 -0.2818 0.3477 56169TIP3 H178570 6.921 10.558 8.264 -1.5263 -0.2973 -0.3838 56169TIP3 H278571 6.866 10.419 8.239 0.6465 -1.2150 -0.2822 56170TIP3 OH278572 1.774 11.361 12.136 0.4368 -0.0123 0.2966 56170TIP3 H178573 1.770 11.266 12.127 -1.3626 0.1232 -0.9000 56170TIP3 H278574 1.687 11.387 12.167 0.0696 1.3965 -1.6779 56171TIP3 OH278575 5.792 1.961 12.567 -0.0566 -0.5533 0.3361 56171TIP3 H178576 5.708 2.002 12.586 0.1269 -0.3695 0.7748 56171TIP3 H278577 5.792 1.947 12.473 0.0969 0.9479 0.0963 56172TIP3 OH278578 3.677 10.913 9.756 -0.4769 -0.1006 -0.1524 56172TIP3 H178579 3.589 10.948 9.761 0.3067 2.6319 -2.7332 56172TIP3 H278580 3.719 10.941 9.837 -1.1196 1.2813 -0.2772 56173TIP3 OH278581 5.012 1.042 12.945 0.0834 0.3515 -0.1029 56173TIP3 H178582 5.105 1.025 12.959 0.0939 -0.8413 -1.3348 56173TIP3 H278583 5.010 1.126 12.899 0.5710 0.3247 -0.1828 56174TIP3 OH278584 8.627 10.774 12.299 -0.0701 0.4456 0.6272 56174TIP3 H178585 8.640 10.869 12.290 -0.9399 0.6892 1.6324 56174TIP3 H278586 8.532 10.763 12.299 0.0247 -0.4212 0.6379 56175TIP3 OH278587 6.367 9.286 14.544 0.1041 -0.3722 0.0798 56175TIP3 H178588 6.444 9.287 14.487 -1.0100 -2.5728 -1.6100 56175TIP3 H278589 6.383 9.213 14.604 0.6886 1.1426 1.8656 56176TIP3 OH278590 4.572 1.299 10.918 -0.3204 0.2934 -0.2980 56176TIP3 H178591 4.497 1.280 10.974 -0.5461 -2.0905 -1.2644 56176TIP3 H278592 4.535 1.306 10.830 0.3826 0.9916 -0.5518 56177TIP3 OH278593 5.248 8.443 7.947 -0.0288 -0.1538 0.1181 56177TIP3 H178594 5.155 8.446 7.924 -0.0247 -1.2950 -0.0824 56177TIP3 H278595 5.250 8.451 8.042 -0.2799 0.5583 0.0724 56178TIP3 OH278596 11.175 3.147 10.258 -0.5793 0.1685 -0.2030 56178TIP3 H178597 11.208 3.145 10.348 -0.4093 0.1606 -0.2641 56178TIP3 H278598 11.218 3.072 10.216 0.3675 0.9348 -0.6379 56179TIP3 OH278599 1.203 4.225 13.155 0.3473 -0.0274 0.5896 56179TIP3 H178600 1.119 4.189 13.184 -0.1295 -0.0433 -0.7276 56179TIP3 H278601 1.249 4.151 13.117 0.1531 0.3339 -0.3984 56180TIP3 OH278602 8.411 3.331 8.825 -0.5233 0.2297 -0.6933 56180TIP3 H178603 8.431 3.395 8.757 -0.1509 -0.5384 -1.3305 56180TIP3 H278604 8.489 3.329 8.880 -0.9350 1.0578 -0.0565 56181TIP3 OH278605 1.472 5.944 12.892 -0.1203 0.7783 0.1961 56181TIP3 H178606 1.384 5.908 12.905 0.6600 -1.0297 0.6406 56181TIP3 H278607 1.487 6.000 12.968 -0.6925 0.7409 0.3426 56182TIP3 OH278608 7.163 1.421 13.567 0.5184 0.1027 -0.0806 56182TIP3 H178609 7.175 1.365 13.490 0.0541 -0.1363 0.0117 56182TIP3 H278610 7.115 1.497 13.534 2.4955 1.2344 -0.5226 56183TIP3 OH278611 9.619 1.313 15.171 0.3512 -0.5355 -0.2981 56183TIP3 H178612 9.597 1.362 15.250 -0.2858 0.1502 -0.8885 56183TIP3 H278613 9.658 1.232 15.203 2.7531 0.9006 0.7226 56184TIP3 OH278614 3.495 0.008 13.115 -0.1810 -0.3867 0.1625 56184TIP3 H178615 3.467 0.009 13.023 -0.1725 -0.5208 0.1578 56184TIP3 H278616 3.582 0.048 13.114 -0.1658 -0.4213 0.1060 56185TIP3 OH278617 1.810 3.585 13.513 -0.1198 -0.1679 -0.4716 56185TIP3 H178618 1.868 3.556 13.443 1.2647 -2.2096 1.3710 56185TIP3 H278619 1.760 3.506 13.536 0.1845 0.1446 1.4414 56186TIP3 OH278620 5.392 6.850 13.895 0.0518 0.2239 -0.7727 56186TIP3 H178621 5.415 6.899 13.815 2.0826 -0.0645 -0.4234 56186TIP3 H278622 5.411 6.759 13.873 2.1365 0.2960 0.4708 56187TIP3 OH278623 7.043 11.158 14.099 0.0113 -0.0098 0.8060 56187TIP3 H178624 7.118 11.216 14.113 0.5904 -0.6634 0.4430 56187TIP3 H278625 7.052 11.090 14.166 1.4635 -1.8059 -1.0808 56188TIP3 OH278626 10.321 -0.015 8.454 0.5836 -0.3734 0.2455 56188TIP3 H178627 10.324 0.081 8.458 2.0233 -0.4206 1.0439 56188TIP3 H278628 10.231 -0.037 8.476 0.5250 0.7641 1.2750 56189TIP3 OH278629 8.758 1.411 11.989 -0.1951 -0.2506 -0.1812 56189TIP3 H178630 8.744 1.372 11.902 0.8285 -2.5191 0.6089 56189TIP3 H278631 8.819 1.483 11.973 -2.0551 1.1276 -1.6647 56190TIP3 OH278632 7.147 10.833 10.655 0.1744 -0.1590 0.0422 56190TIP3 H178633 7.081 10.832 10.586 0.7274 1.1501 -0.5308 56190TIP3 H278634 7.174 10.741 10.663 -0.4823 -0.4516 -0.9035 56191TIP3 OH278635 3.507 7.767 14.374 0.0620 0.4751 -0.5641 56191TIP3 H178636 3.463 7.697 14.326 -0.5654 -0.5111 1.3456 56191TIP3 H278637 3.600 7.758 14.349 0.0051 -1.1041 -0.2853 56192TIP3 OH278638 8.126 7.455 12.015 0.5242 -0.3187 0.1605 56192TIP3 H178639 8.069 7.506 11.958 -0.1544 -0.0825 1.0267 56192TIP3 H278640 8.067 7.393 12.058 1.0481 -0.5925 0.4987 56193TIP3 OH278641 8.903 1.554 12.685 -0.3913 -0.3184 -0.3495 56193TIP3 H178642 8.919 1.644 12.658 0.5532 -0.3278 0.1501 56193TIP3 H278643 8.814 1.556 12.723 -0.5996 0.2707 -0.8568 56194TIP3 OH278644 6.730 6.979 14.846 -0.4935 -0.0903 -0.5838 56194TIP3 H178645 6.740 6.884 14.834 0.5902 0.0011 -0.5091 56194TIP3 H278646 6.641 6.989 14.880 -1.0230 -0.9751 -1.6526 56195TIP3 OH278647 5.293 9.423 11.107 0.3635 0.2324 -0.0886 56195TIP3 H178648 5.276 9.336 11.144 -2.1220 0.1317 -1.3204 56195TIP3 H278649 5.331 9.406 11.021 -0.1212 0.3445 -0.3299 56196TIP3 OH278650 9.773 4.529 13.176 -0.0964 -0.0410 -0.2635 56196TIP3 H178651 9.718 4.479 13.116 -1.4245 0.9855 0.0518 56196TIP3 H278652 9.751 4.496 13.263 1.4751 -1.1912 -0.2668 56197TIP3 OH278653 9.560 0.410 11.456 -0.2801 -0.0808 -0.1788 56197TIP3 H178654 9.613 0.337 11.424 -1.2514 -0.8721 -0.0106 56197TIP3 H278655 9.616 0.487 11.442 -0.1299 -0.5217 -2.5841 56198TIP3 OH278656 6.407 1.383 14.424 0.0051 0.0008 -0.2848 56198TIP3 H178657 6.385 1.472 14.396 1.3164 0.2968 -0.4434 56198TIP3 H278658 6.335 1.329 14.392 -0.4764 0.9047 -0.7649 56199TIP3 OH278659 10.974 3.705 7.562 -0.5652 0.6665 0.3316 56199TIP3 H178660 10.959 3.629 7.618 -1.0688 0.3016 -0.2894 56199TIP3 H278661 11.049 3.681 7.508 -1.4258 0.1345 -0.6642 56200TIP3 OH278662 9.389 6.916 13.510 -0.5799 0.2861 0.4886 56200TIP3 H178663 9.425 6.886 13.593 1.1773 2.4076 0.5905 56200TIP3 H278664 9.324 6.982 13.534 -0.9075 0.0713 0.2005 56201TIP3 OH278665 8.163 9.370 7.735 0.1451 0.1643 -0.0323 56201TIP3 H178666 8.131 9.400 7.650 -1.8997 0.4103 0.7642 56201TIP3 H278667 8.198 9.283 7.718 -1.3430 -0.2945 -0.9525 56202TIP3 OH278668 3.810 6.903 13.001 0.5846 0.3774 -0.3769 56202TIP3 H178669 3.758 6.829 12.968 -1.5478 0.9021 1.4983 56202TIP3 H278670 3.769 6.980 12.963 1.1542 0.7283 -0.2876 56203TIP3 OH278671 9.868 10.350 10.626 -0.1302 0.1012 -0.0542 56203TIP3 H178672 9.824 10.288 10.567 1.8227 -0.6295 -0.8259 56203TIP3 H278673 9.809 10.425 10.630 -0.9540 -0.3949 -1.8823 56204TIP3 OH278674 5.379 1.244 7.992 -0.3150 -0.2705 0.0072 56204TIP3 H178675 5.399 1.158 8.029 -4.6701 -0.7139 2.0115 56204TIP3 H278676 5.353 1.226 7.902 -1.6661 -1.2270 0.5519 56205TIP3 OH278677 8.892 9.103 8.392 -0.2840 -0.4340 -0.0729 56205TIP3 H178678 8.929 9.043 8.327 -2.7402 -0.9882 -1.0424 56205TIP3 H278679 8.842 9.047 8.451 -1.0666 0.4485 0.1242 56206TIP3 OH278680 0.842 4.508 12.392 0.0118 0.0915 -0.0626 56206TIP3 H178681 0.754 4.477 12.414 -0.1920 2.2816 2.6509 56206TIP3 H278682 0.871 4.448 12.323 -3.3154 -1.1113 -0.6155 56207TIP3 OH278683 1.106 2.915 8.569 -0.5536 -1.1480 -0.5446 56207TIP3 H178684 1.140 2.856 8.637 -2.7499 -2.5754 -0.5772 56207TIP3 H278685 1.012 2.919 8.586 -0.8056 0.4065 -2.0639 56208TIP3 OH278686 5.448 8.528 14.532 0.2651 0.2460 0.1711 56208TIP3 H178687 5.517 8.561 14.589 2.0769 -0.2101 -1.6214 56208TIP3 H278688 5.461 8.574 14.449 -1.7958 0.3533 -0.1496 56209TIP3 OH278689 7.551 8.424 10.179 0.0123 -0.0623 -0.0863 56209TIP3 H178690 7.531 8.331 10.170 -0.2266 0.0675 -1.0405 56209TIP3 H278691 7.625 8.438 10.120 0.8749 0.1181 0.9905 56210TIP3 OH278692 3.100 1.453 14.051 0.0529 -0.0656 -0.0023 56210TIP3 H178693 3.144 1.537 14.063 -1.0268 0.6241 -0.6668 56210TIP3 H278694 3.012 1.467 14.085 0.4351 -1.5642 1.7590 56211TIP3 OH278695 1.689 5.497 10.222 -0.0975 -0.9040 -0.2213 56211TIP3 H178696 1.700 5.422 10.164 -1.8201 -1.8544 0.5942 56211TIP3 H278697 1.611 5.542 10.190 -0.8708 -1.2398 1.1064 56212TIP3 OH278698 9.087 8.688 9.770 -0.6867 -0.2015 -0.1891 56212TIP3 H178699 9.157 8.687 9.835 0.2022 -1.6487 -1.1133 56212TIP3 H278700 9.011 8.653 9.816 -0.3582 -0.2019 0.3583 56213TIP3 OH278701 6.183 4.313 14.128 -0.5557 0.7300 -0.3428 56213TIP3 H178702 6.184 4.391 14.184 -2.8566 -0.3323 1.3562 56213TIP3 H278703 6.095 4.311 14.090 -0.6985 -1.1961 -0.0355 56214TIP3 OH278704 3.057 3.234 7.414 -0.6848 0.0551 -0.3786 56214TIP3 H178705 3.121 3.300 7.439 -0.6337 -0.6096 1.3493 56214TIP3 H278706 3.103 3.177 7.352 -0.8275 1.7644 -2.1376 56215TIP3 OH278707 1.623 1.651 11.100 -0.4719 -0.7577 -0.3939 56215TIP3 H178708 1.662 1.564 11.093 0.9378 -0.4154 1.9192 56215TIP3 H278709 1.613 1.665 11.194 -3.3860 0.4732 -0.7934 56216TIP3 OH278710 7.658 0.520 11.552 0.9115 0.1635 -0.0692 56216TIP3 H178711 7.602 0.525 11.629 -0.7493 1.1149 -1.2760 56216TIP3 H278712 7.637 0.435 11.512 -0.6390 1.0183 -1.1687 56217TIP3 OH278713 1.693 6.039 11.581 -0.1840 0.2432 -0.0669 56217TIP3 H178714 1.735 5.972 11.526 -0.2178 0.2124 -0.0554 56217TIP3 H278715 1.729 6.122 11.550 2.1259 0.0632 1.8449 56218TIP3 OH278716 4.703 7.855 14.150 0.1306 -0.4314 -0.3588 56218TIP3 H178717 4.793 7.833 14.128 0.5523 0.8690 -0.0313 56218TIP3 H278718 4.696 7.840 14.244 0.5210 1.0264 -0.0665 56219TIP3 OH278719 10.637 0.267 14.860 0.0951 0.5310 0.2727 56219TIP3 H178720 10.627 0.261 14.955 0.5174 -0.6119 0.2554 56219TIP3 H278721 10.706 0.333 14.848 -1.4651 2.3348 0.6470 56220TIP3 OH278722 11.482 6.204 9.063 0.2543 0.4715 -0.1091 56220TIP3 H178723 11.427 6.169 9.133 2.3847 1.3319 2.1269 56220TIP3 H278724 11.528 6.127 9.029 -1.7225 -0.1487 -1.5477 56221TIP3 OH278725 4.235 1.854 14.664 -0.3579 0.7951 -0.8996 56221TIP3 H178726 4.181 1.804 14.725 2.3170 1.3207 2.1467 56221TIP3 H278727 4.208 1.945 14.678 0.7505 0.9885 0.1105 56222TIP3 OH278728 7.638 6.836 13.050 -0.0083 -0.2624 0.2026 56222TIP3 H178729 7.638 6.823 13.145 0.0436 -2.4290 -0.0398 56222TIP3 H278730 7.551 6.809 13.022 0.3136 -0.6404 -0.4651 56223TIP3 OH278731 8.257 6.211 11.226 -0.3838 0.0470 -0.0844 56223TIP3 H178732 8.192 6.172 11.285 -0.4833 0.7430 0.2761 56223TIP3 H278733 8.206 6.254 11.158 -0.3033 0.7477 0.2978 56224TIP3 OH278734 8.810 5.574 12.434 0.1738 0.1093 -0.5244 56224TIP3 H178735 8.758 5.624 12.370 0.4766 -0.9184 -1.6069 56224TIP3 H278736 8.893 5.620 12.439 -0.0862 0.5662 -0.3738 56225TIP3 OH278737 5.377 0.050 12.826 -0.0288 -0.0178 0.8338 56225TIP3 H178738 5.437 -0.009 12.872 1.0747 0.1884 -0.3096 56225TIP3 H278739 5.421 0.135 12.828 -0.3139 0.1525 0.0280 56226TIP3 OH278740 3.723 6.664 9.064 1.0418 -0.7991 0.0609 56226TIP3 H178741 3.700 6.707 8.982 1.4183 -0.5031 0.1075 56226TIP3 H278742 3.818 6.648 9.057 1.3029 0.2570 0.8998 56227TIP3 OH278743 6.355 9.254 8.910 0.1176 0.0564 0.1731 56227TIP3 H178744 6.371 9.165 8.879 -0.0985 0.0441 0.0946 56227TIP3 H278745 6.388 9.310 8.840 -1.9400 0.0182 -0.9102 56228TIP3 OH278746 10.837 5.916 13.402 -0.0929 0.2221 0.4355 56228TIP3 H178747 10.798 5.946 13.485 -1.9451 -0.7990 -0.0133 56228TIP3 H278748 10.766 5.871 13.357 1.7388 -2.1539 -0.2799 56229TIP3 OH278749 3.277 5.072 13.408 0.3121 0.2596 0.0554 56229TIP3 H178750 3.265 5.159 13.371 0.0089 -0.3603 -1.3743 56229TIP3 H278751 3.367 5.071 13.439 1.4972 0.0047 -3.0512 56230TIP3 OH278752 1.302 9.228 8.997 -0.3100 0.1174 -0.1545 56230TIP3 H178753 1.380 9.272 8.962 -0.1373 1.0154 1.2692 56230TIP3 H278754 1.337 9.165 9.060 -0.6632 -0.7153 -0.7785 56231TIP3 OH278755 11.328 8.214 13.145 -0.1445 -0.3654 0.4324 56231TIP3 H178756 11.281 8.131 13.135 -4.6681 1.8818 0.2640 56231TIP3 H278757 11.354 8.237 13.056 0.7220 -1.3328 0.4154 56232TIP3 OH278758 9.045 5.719 12.394 -0.1169 -0.5069 0.1013 56232TIP3 H178759 9.030 5.785 12.327 -1.5021 0.0929 0.9684 56232TIP3 H278760 9.091 5.765 12.464 0.5226 -0.9151 -0.0359 56233TIP3 OH278761 10.932 8.687 10.174 -0.4305 -0.5646 0.7878 56233TIP3 H178762 10.881 8.727 10.244 0.3426 3.6932 -0.7723 56233TIP3 H278763 10.881 8.703 10.094 1.3492 0.0377 -0.2921 56234TIP3 OH278764 7.414 3.979 8.764 -0.0292 0.6452 -0.4907 56234TIP3 H178765 7.400 3.884 8.766 -0.6688 0.5985 -3.2071 56234TIP3 H278766 7.349 4.014 8.825 -1.3273 -0.5490 -1.1232 56235TIP3 OH278767 4.500 1.440 7.881 0.4449 0.0754 0.3040 56235TIP3 H178768 4.567 1.488 7.833 -0.0714 0.0216 -0.4934 56235TIP3 H278769 4.546 1.363 7.915 0.2216 -1.5938 -2.7936 56236TIP3 OH278770 7.622 7.842 10.574 -0.6553 0.6208 -0.2430 56236TIP3 H178771 7.532 7.869 10.553 -2.3764 -3.0238 1.5935 56236TIP3 H278772 7.644 7.892 10.653 -1.6882 0.4398 0.1786 56237TIP3 OH278773 4.377 10.865 10.990 0.1231 -0.1272 0.4035 56237TIP3 H178774 4.435 10.788 10.988 0.8713 0.4456 -1.3801 56237TIP3 H278775 4.376 10.891 11.082 1.0831 -1.3494 0.7914 56238TIP3 OH278776 2.032 4.462 9.501 0.1491 -0.0094 0.8388 56238TIP3 H178777 2.040 4.410 9.581 -0.9824 -0.8608 0.4270 56238TIP3 H278778 1.947 4.505 9.509 0.4493 0.6665 0.5122 56239TIP3 OH278779 1.580 8.615 14.007 -0.4921 -0.3045 -0.1062 56239TIP3 H178780 1.575 8.708 13.988 -0.7545 -0.4159 -0.6027 56239TIP3 H278781 1.525 8.574 13.940 0.5305 -0.9024 -0.6037 56240TIP3 OH278782 5.411 8.561 9.048 -0.3095 0.4084 1.1628 56240TIP3 H178783 5.475 8.490 9.057 0.5440 1.3379 2.9875 56240TIP3 H278784 5.391 8.564 8.954 1.5461 -0.5694 0.6946 56241TIP3 OH278785 2.338 4.974 12.014 -0.0456 0.1002 0.4835 56241TIP3 H178786 2.386 5.022 12.082 -0.4496 1.7155 -0.3383 56241TIP3 H278787 2.316 4.891 12.056 1.1594 0.3800 1.7657 56242TIP3 OH278788 7.835 6.648 13.641 0.4823 -0.3677 -0.3426 56242TIP3 H178789 7.856 6.589 13.569 -0.6684 0.8101 -1.7169 56242TIP3 H278790 7.739 6.644 13.648 0.4761 0.5093 0.2441 56243TIP3 OH278791 9.590 2.349 13.084 0.1819 0.0688 -0.6231 56243TIP3 H178792 9.497 2.349 13.064 -0.0267 0.7513 0.2902 56243TIP3 H278793 9.631 2.398 13.013 -0.0329 -0.9673 -1.4872 56244TIP3 OH278794 11.563 11.397 12.120 -0.3991 -0.3759 0.2415 56244TIP3 H178795 11.500 11.455 12.164 -1.1064 -0.3029 -0.8206 56244TIP3 H278796 11.627 11.376 12.187 -0.4082 1.2320 0.8068 56245TIP3 OH278797 6.553 4.175 12.355 0.1813 0.7078 -0.0311 56245TIP3 H178798 6.571 4.269 12.347 0.4082 0.5443 -1.7000 56245TIP3 H278799 6.508 4.152 12.274 1.6721 -0.9741 -0.4349 56246TIP3 OH278800 7.335 4.175 13.043 -0.2052 0.4839 0.0917 56246TIP3 H178801 7.306 4.102 13.098 0.0683 -0.3152 -0.8054 56246TIP3 H278802 7.416 4.204 13.083 1.3684 -1.7344 -1.2555 56247TIP3 OH278803 11.076 10.471 13.094 0.0527 -0.2868 -0.2216 56247TIP3 H178804 10.985 10.477 13.064 -0.6971 -0.5020 1.8699 56247TIP3 H278805 11.114 10.556 13.070 -0.6295 -0.2583 -1.2807 56248TIP3 OH278806 7.415 9.857 9.497 -0.1580 0.4196 0.3312 56248TIP3 H178807 7.488 9.805 9.464 -1.0153 0.6797 -2.2628 56248TIP3 H278808 7.337 9.809 9.469 -0.9677 1.2810 1.0449 56249TIP3 OH278809 8.777 9.219 10.741 -0.1253 -0.2280 0.2173 56249TIP3 H178810 8.682 9.227 10.743 -0.1014 0.8793 -1.4524 56249TIP3 H278811 8.794 9.127 10.721 -0.8754 -0.1489 -0.8250 56250TIP3 OH278812 10.965 5.178 11.244 0.3301 -0.5883 -1.0349 56250TIP3 H178813 10.902 5.243 11.215 2.3373 0.5813 -3.1854 56250TIP3 H278814 11.018 5.223 11.310 0.0875 -0.9605 -0.5747 56251TIP3 OH278815 3.396 4.783 10.619 -0.4137 0.4563 0.3561 56251TIP3 H178816 3.365 4.693 10.608 -0.1584 0.4071 0.0288 56251TIP3 H278817 3.342 4.819 10.690 0.4743 -0.4218 1.5239 56252TIP3 OH278818 1.486 9.321 11.050 -0.4650 0.2568 0.5872 56252TIP3 H178819 1.445 9.237 11.032 0.0301 0.3929 -1.4317 56252TIP3 H278820 1.422 9.369 11.103 -0.1261 -1.8933 3.1424 56253TIP3 OH278821 8.526 4.037 13.321 -0.1216 -0.0827 -0.2228 56253TIP3 H178822 8.552 3.953 13.361 -0.1921 -0.4287 -0.8887 56253TIP3 H278823 8.435 4.024 13.296 -0.2662 0.3534 0.0761 56254TIP3 OH278824 6.885 2.540 9.509 -0.3733 -0.3765 0.1986 56254TIP3 H178825 6.876 2.568 9.600 2.8315 1.2667 0.1653 56254TIP3 H278826 6.803 2.567 9.467 -0.7854 1.4180 1.9991 56255TIP3 OH278827 2.143 0.229 13.694 -0.6887 0.0678 0.1687 56255TIP3 H178828 2.196 0.309 13.698 -0.0795 -0.3571 0.6444 56255TIP3 H278829 2.071 0.246 13.755 0.6074 -0.5729 1.9689 56256TIP3 OH278830 4.060 10.638 14.100 -0.4473 0.5793 -0.0466 56256TIP3 H178831 4.064 10.604 14.190 -0.3194 -3.1837 -1.2919 56256TIP3 H278832 4.146 10.675 14.084 -0.8742 2.5235 1.7132 56257TIP3 OH278833 1.092 1.993 14.912 -0.1888 0.7435 0.1095 56257TIP3 H178834 1.166 1.948 14.954 0.6570 0.4784 -1.6019 56257TIP3 H278835 1.019 1.932 14.919 0.8419 -0.7814 -1.8332 56258TIP3 OH278836 3.822 9.906 12.763 -0.3720 0.5296 0.3320 56258TIP3 H178837 3.826 9.879 12.855 0.8829 1.7292 0.6618 56258TIP3 H278838 3.728 9.909 12.744 -0.6492 -2.2640 0.7442 56259TIP3 OH278839 4.331 2.447 9.612 -0.4635 -0.2676 0.0887 56259TIP3 H178840 4.375 2.518 9.565 -0.7216 1.6604 2.5521 56259TIP3 H278841 4.402 2.386 9.635 0.1393 0.3168 -0.1921 56260TIP3 OH278842 8.780 6.456 9.547 -0.1736 0.5322 0.6844 56260TIP3 H178843 8.698 6.473 9.502 0.4428 0.1545 -0.6619 56260TIP3 H278844 8.799 6.536 9.596 -0.6768 1.1280 -0.0766 56261TIP3 OH278845 5.324 6.376 14.319 0.1006 -0.2050 0.4847 56261TIP3 H178846 5.292 6.462 14.295 0.2445 -0.3960 -0.4411 56261TIP3 H278847 5.361 6.340 14.238 -1.3181 -1.7385 0.4473 56262TIP3 OH278848 6.390 4.230 9.896 0.0483 0.4515 -0.7957 56262TIP3 H178849 6.465 4.287 9.879 1.8409 -2.2983 -3.1768 56262TIP3 H278850 6.402 4.200 9.986 0.8850 1.2825 -0.6215 56263TIP3 OH278851 5.659 10.566 9.671 0.1187 -0.1108 -0.3917 56263TIP3 H178852 5.605 10.487 9.673 0.0309 -0.0417 0.5600 56263TIP3 H278853 5.749 10.535 9.670 0.0836 -0.2254 -0.0281 56264TIP3 OH278854 6.332 2.111 10.574 0.4123 0.0798 0.1205 56264TIP3 H178855 6.404 2.115 10.637 -0.8715 0.2777 1.6340 56264TIP3 H278856 6.262 2.164 10.613 -0.5566 -0.0422 -1.3317 56265TIP3 OH278857 9.746 4.251 13.889 0.4907 0.3198 0.0902 56265TIP3 H178858 9.763 4.317 13.956 1.1418 -1.2367 1.5233 56265TIP3 H278859 9.705 4.300 13.818 1.3397 2.3328 0.9039 56266TIP3 OH278860 4.618 3.819 15.102 -0.1427 -0.7666 0.0837 56266TIP3 H178861 4.674 3.763 15.155 -0.7743 -1.0037 0.5097 56266TIP3 H278862 4.648 3.805 15.013 2.4144 1.2728 0.4993 56267TIP3 OH278863 1.753 2.009 9.046 0.0015 0.3380 0.0498 56267TIP3 H178864 1.662 2.017 9.073 0.1077 -0.8543 0.8418 56267TIP3 H278865 1.762 2.071 8.974 -1.2547 0.9492 0.3867 56268TIP3 OH278866 7.832 10.093 11.107 0.4381 0.3510 -0.3990 56268TIP3 H178867 7.751 10.086 11.157 0.9649 -1.8219 0.2639 56268TIP3 H278868 7.849 10.004 11.076 2.7775 0.6448 -0.1361 56269TIP3 OH278869 2.529 6.755 14.407 -0.3970 0.8576 0.3861 56269TIP3 H178870 2.589 6.829 14.403 -1.3048 1.8708 3.0397 56269TIP3 H278871 2.444 6.794 14.429 -1.7417 -0.6758 -1.6390 56270TIP3 OH278872 5.923 5.662 15.881 0.0207 -0.5733 -0.3539 56270TIP3 H178873 5.905 5.581 15.832 -0.6812 0.1909 -1.3946 56270TIP3 H278874 5.837 5.697 15.902 0.3239 -0.2156 0.3180 56271TIP3 OH278875 2.887 2.780 10.453 0.0867 0.6294 -0.7163 56271TIP3 H178876 2.817 2.717 10.439 1.5305 -1.0443 -0.7277 56271TIP3 H278877 2.858 2.859 10.406 -0.8261 -0.7152 -2.5497 56272TIP3 OH278878 5.835 3.202 14.523 -0.9445 -0.4141 0.0821 56272TIP3 H178879 5.835 3.128 14.584 -1.0149 -1.0403 -0.6621 56272TIP3 H278880 5.797 3.166 14.443 -0.5481 0.3121 -0.4353 56273TIP3 OH278881 0.601 5.705 9.375 -0.2953 0.6002 0.0847 56273TIP3 H178882 0.613 5.641 9.445 0.6757 0.6569 -0.0127 56273TIP3 H278883 0.620 5.789 9.416 0.8652 0.5798 -0.3712 56274TIP3 OH278884 0.270 10.259 12.064 0.1846 -0.1067 -0.4238 56274TIP3 H178885 0.266 10.301 12.151 0.1082 -1.1323 0.0779 56274TIP3 H278886 0.336 10.191 12.074 0.2303 -0.1783 -1.2066 56275TIP3 OH278887 1.705 1.712 7.736 -0.3572 0.1879 -0.9038 56275TIP3 H178888 1.644 1.651 7.776 -2.0415 1.1490 -1.8735 56275TIP3 H278889 1.655 1.752 7.665 1.1125 1.6955 -1.1459 56276TIP3 OH278890 1.306 10.952 7.992 -0.1757 0.2129 0.1831 56276TIP3 H178891 1.315 10.878 8.052 0.0079 2.1322 2.6863 56276TIP3 H278892 1.309 10.913 7.905 -1.1866 -2.8076 1.3879 56277TIP3 OH278893 7.345 10.178 12.681 -0.2863 -0.1778 -0.5129 56277TIP3 H178894 7.362 10.272 12.691 -1.2850 -0.1605 1.6830 56277TIP3 H278895 7.316 10.168 12.590 -1.4453 1.8718 -0.4375 56278TIP3 OH278896 3.291 11.376 13.615 -0.0241 -0.0816 -0.0259 56278TIP3 H178897 3.369 11.418 13.581 -0.1796 0.3419 0.1233 56278TIP3 H278898 3.220 11.437 13.595 -0.1563 0.0538 0.7976 56279TIP3 OH278899 9.421 0.740 10.875 -0.1358 -0.1937 0.3322 56279TIP3 H178900 9.440 0.788 10.955 -0.5229 0.0245 0.2953 56279TIP3 H278901 9.350 0.680 10.899 -0.1934 -0.1882 0.1747 56280TIP3 OH278902 5.655 2.164 11.882 0.1054 -0.2025 -0.1734 56280TIP3 H178903 5.624 2.083 11.922 0.4455 -1.7128 -2.7596 56280TIP3 H278904 5.579 2.222 11.885 -0.1098 -0.5253 1.8138 56281TIP3 OH278905 9.248 8.791 7.531 0.4926 -0.6528 -0.0113 56281TIP3 H178906 9.311 8.860 7.551 -1.4558 1.4813 -0.8455 56281TIP3 H278907 9.295 8.710 7.552 3.1447 0.8337 0.3321 56282TIP3 OH278908 3.644 6.451 11.988 -0.2276 -0.4691 -0.1076 56282TIP3 H178909 3.595 6.526 12.023 0.2892 -0.0860 -0.2047 56282TIP3 H278910 3.589 6.417 11.917 -0.6608 -0.4433 0.2106 56283TIP3 OH278911 7.927 7.246 12.153 0.0181 -0.0168 -0.0850 56283TIP3 H178912 7.857 7.262 12.216 0.4118 -0.3974 0.4537 56283TIP3 H278913 7.962 7.160 12.176 0.4550 0.0319 -0.5450 56284TIP3 OH278914 8.857 1.922 10.041 -0.3923 -0.1466 0.2204 56284TIP3 H178915 8.844 1.834 10.075 0.3939 -0.2308 0.3027 56284TIP3 H278916 8.942 1.919 9.998 0.4859 1.0665 1.8166 56285TIP3 OH278917 3.959 5.425 12.012 -0.1686 0.4091 0.2326 56285TIP3 H178918 3.999 5.344 11.981 -2.0337 -0.4325 -0.0926 56285TIP3 H278919 4.009 5.449 12.090 0.9479 -0.5785 -0.1591 56286TIP3 OH278920 7.665 2.196 14.048 -0.3107 -0.3143 -0.4038 56286TIP3 H178921 7.703 2.112 14.022 -0.4144 -0.8389 1.0154 56286TIP3 H278922 7.659 2.246 13.967 2.0485 -0.7555 -0.9257 56287TIP3 OH278923 7.599 4.857 7.961 -0.7304 0.1212 -0.1915 56287TIP3 H178924 7.580 4.920 7.892 0.5298 0.2445 -0.4321 56287TIP3 H278925 7.618 4.911 8.038 -0.6001 0.0146 -0.1488 56288TIP3 OH278926 8.001 10.045 13.917 -0.4809 0.2958 -0.2134 56288TIP3 H178927 8.044 10.020 13.835 -0.2685 0.8200 -0.2686 56288TIP3 H278928 8.026 10.137 13.929 -0.3815 0.1773 0.5208 56289TIP3 OH278929 6.476 6.232 15.003 0.0325 -0.6716 -0.2448 56289TIP3 H178930 6.407 6.265 14.946 -0.9606 -0.4862 1.0131 56289TIP3 H278931 6.441 6.150 15.038 -0.0008 -0.0890 1.1668 56290TIP3 OH278932 2.237 9.061 8.009 0.3388 -0.2971 0.2944 56290TIP3 H178933 2.233 9.014 7.926 2.2397 -0.4159 0.2335 56290TIP3 H278934 2.316 9.029 8.051 2.3353 3.4476 -0.1695 56291TIP3 OH278935 8.405 0.945 14.176 0.5608 -0.6429 0.1712 56291TIP3 H178936 8.483 0.931 14.122 1.3637 0.1142 1.1074 56291TIP3 H278937 8.439 0.969 14.262 -0.7083 -0.5873 0.6775 56292TIP3 OH278938 6.374 7.990 13.248 0.0446 -0.1414 0.1622 56292TIP3 H178939 6.448 7.948 13.204 -0.8079 -2.2487 0.6076 56292TIP3 H278940 6.360 7.938 13.327 0.3317 2.4088 2.0049 56293TIP3 OH278941 0.317 1.923 9.602 0.2254 0.0182 -0.4589 56293TIP3 H178942 0.267 1.966 9.533 -1.9706 -0.8176 0.5119 56293TIP3 H278943 0.250 1.883 9.658 1.9379 0.1616 1.8230 56294TIP3 OH278944 7.699 8.903 8.319 0.4241 0.2417 0.5853 56294TIP3 H178945 7.739 8.831 8.368 -2.0777 -2.6820 -1.2425 56294TIP3 H278946 7.615 8.917 8.362 -0.8391 -0.8465 -1.3820 56295TIP3 OH278947 11.453 4.873 11.946 0.1400 0.0724 -0.1803 56295TIP3 H178948 11.419 4.954 11.908 -1.2162 0.3348 1.4908 56295TIP3 H278949 11.542 4.866 11.910 -0.2295 1.5036 -1.5128 56296TIP3 OH278950 8.805 8.964 10.698 0.2118 0.5290 -0.1123 56296TIP3 H178951 8.727 8.913 10.676 0.4078 0.0347 0.3001 56296TIP3 H278952 8.838 8.923 10.778 1.1410 0.4414 -0.5228 56297TIP3 OH278953 5.931 9.559 10.253 -0.0265 0.1362 0.5440 56297TIP3 H178954 5.881 9.523 10.326 -1.5888 -0.0926 -0.5965 56297TIP3 H278955 5.866 9.603 10.198 0.8023 -1.1387 -1.5729 56298TIP3 OH278956 5.794 0.121 9.764 -0.1672 -0.2280 -0.5499 56298TIP3 H178957 5.841 0.123 9.680 -0.1726 2.4955 -0.5745 56298TIP3 H278958 5.861 0.144 9.829 -0.8936 1.3222 -0.3026 56299TIP3 OH278959 5.687 6.587 12.599 -0.0889 -0.2115 -0.0600 56299TIP3 H178960 5.671 6.648 12.671 -1.7570 -1.4403 0.6724 56299TIP3 H278961 5.602 6.546 12.582 0.5388 -0.8690 -1.8946 56300TIP3 OH278962 1.598 3.511 8.822 0.6443 -0.2052 -0.6784 56300TIP3 H178963 1.577 3.522 8.915 0.2178 0.5159 -0.8534 56300TIP3 H278964 1.522 3.465 8.786 1.4133 -1.7287 -0.4071 56301TIP3 OH278965 6.744 10.037 9.834 0.2566 -0.4176 -0.7555 56301TIP3 H178966 6.658 10.021 9.796 -0.3108 1.3917 -0.3390 56301TIP3 H278967 6.776 10.116 9.790 1.4271 -0.6874 -0.4378 56302TIP3 OH278968 8.423 6.109 11.635 0.6441 0.0568 0.5529 56302TIP3 H178969 8.424 6.185 11.576 -2.3786 1.4489 2.0711 56302TIP3 H278970 8.364 6.047 11.592 -1.2921 0.9358 1.8162 56303TIP3 OH278971 0.180 6.959 15.163 0.0919 -0.1765 0.5067 56303TIP3 H178972 0.252 6.905 15.193 0.7807 1.2595 1.5717 56303TIP3 H278973 0.222 7.032 15.117 -0.7976 -0.3530 -0.6468 56304TIP3 OH278974 3.722 7.395 8.398 0.2437 -0.1355 0.5885 56304TIP3 H178975 3.770 7.345 8.464 0.3670 1.1411 1.4959 56304TIP3 H278976 3.786 7.410 8.328 0.2626 -1.0329 0.3978 56305TIP3 OH278977 3.431 1.735 13.553 0.9672 0.1663 0.3673 56305TIP3 H178978 3.454 1.649 13.517 -1.2895 -0.0043 -0.9223 56305TIP3 H278979 3.426 1.721 13.647 0.8658 -1.0939 0.1969 56306TIP3 OH278980 4.001 7.444 12.512 -0.2309 -0.3846 0.4549 56306TIP3 H178981 4.095 7.439 12.528 -0.0973 -0.2945 -0.2406 56306TIP3 H278982 3.967 7.500 12.581 0.2845 -0.1052 0.4875 56307TIP3 OH278983 2.045 9.592 13.078 0.6346 -0.2696 -0.3986 56307TIP3 H178984 1.998 9.669 13.108 1.6868 -0.2365 1.3347 56307TIP3 H278985 1.979 9.539 13.034 -0.7201 0.4066 0.7210 56308TIP3 OH278986 4.583 11.482 8.277 0.2798 -0.4229 0.3983 56308TIP3 H178987 4.539 11.535 8.343 -0.2272 2.3034 -1.9552 56308TIP3 H278988 4.518 11.472 8.207 1.0335 -2.5915 -0.0706 56309TIP3 OH278989 4.147 5.883 14.183 0.2852 -0.1051 0.1091 56309TIP3 H178990 4.182 5.926 14.105 -2.2126 1.0327 -0.4911 56309TIP3 H278991 4.077 5.827 14.150 -0.6172 0.1640 1.4873 56310TIP3 OH278992 3.583 1.456 12.893 -0.4654 0.3264 -0.1683 56310TIP3 H178993 3.624 1.454 12.980 -1.1412 -1.6605 0.1557 56310TIP3 H278994 3.493 1.430 12.909 -0.7096 0.3522 -1.4372 56311TIP3 OH278995 8.657 10.466 14.387 -0.1867 0.4568 -0.5263 56311TIP3 H178996 8.699 10.477 14.472 -3.1158 1.2813 0.9347 56311TIP3 H278997 8.665 10.552 14.345 0.6072 0.2611 -0.7945 56312TIP3 OH278998 8.969 10.020 14.149 0.0173 -0.8547 0.2654 56312TIP3 H178999 8.912 10.068 14.089 -0.0558 -0.0501 0.9509 56312TIP3 H279000 9.025 10.088 14.187 0.5630 -1.4566 0.5583 56313TIP3 OH279001 8.912 8.676 12.138 -0.4252 -0.1722 -0.5331 56313TIP3 H179002 8.846 8.639 12.197 -1.0793 -1.3528 -1.9176 56313TIP3 H279003 8.870 8.673 12.052 0.6507 1.1031 -1.1251 56314TIP3 OH279004 0.927 9.866 10.688 0.1392 -0.2956 0.3892 56314TIP3 H179005 0.921 9.780 10.647 -1.8004 -0.2541 0.4857 56314TIP3 H279006 0.890 9.926 10.624 0.6989 0.3452 0.6588 56315TIP3 OH279007 3.431 8.424 10.739 0.5284 -0.0740 0.0824 56315TIP3 H179008 3.447 8.508 10.696 -1.0795 0.0135 -0.3801 56315TIP3 H279009 3.439 8.359 10.669 0.4039 -0.1785 0.1645 56316TIP3 OH279010 2.739 5.324 11.366 0.8231 -0.1795 0.0770 56316TIP3 H179011 2.712 5.414 11.382 0.3102 -0.2759 -0.2056 56316TIP3 H279012 2.673 5.271 11.411 1.9324 -0.4225 1.5057 56317TIP3 OH279013 7.815 6.644 8.763 0.6018 0.2060 0.4236 56317TIP3 H179014 7.801 6.629 8.857 1.1255 2.2235 0.8799 56317TIP3 H279015 7.890 6.588 8.741 2.3135 1.7527 1.9321 56318TIP3 OH279016 7.021 10.071 6.992 0.0426 0.1856 -0.8492 56318TIP3 H179017 7.034 10.056 6.898 0.1416 -1.0761 -0.6511 56318TIP3 H279018 6.928 10.056 7.006 0.3616 -1.6113 -0.4314 56319TIP3 OH279019 8.435 8.129 7.846 -0.4472 0.1739 0.3266 56319TIP3 H179020 8.453 8.218 7.877 -2.5551 0.2817 1.4570 56319TIP3 H279021 8.397 8.141 7.759 -0.3946 0.3587 0.3286 56320TIP3 OH279022 10.610 6.476 8.186 -0.1263 0.4077 -0.5128 56320TIP3 H179023 10.601 6.488 8.091 0.4598 0.7032 -0.5317 56320TIP3 H279024 10.704 6.467 8.201 -0.0425 2.1882 0.2411 56321TIP3 OH279025 6.895 1.875 9.321 -0.4287 -0.1534 -0.2366 56321TIP3 H179026 6.874 1.787 9.352 -1.6330 0.3471 0.4332 56321TIP3 H279027 6.941 1.916 9.394 -1.2855 0.2877 0.0685 56322TIP3 OH279028 7.708 4.887 10.485 -0.3739 0.2991 0.7837 56322TIP3 H179029 7.687 4.940 10.409 -2.3498 -0.2843 0.8814 56322TIP3 H279030 7.720 4.950 10.556 -0.2462 0.7372 0.3769 56323TIP3 OH279031 3.164 1.305 8.818 0.0542 0.7776 -0.1883 56323TIP3 H179032 3.112 1.226 8.801 1.1337 0.2987 -1.4698 56323TIP3 H279033 3.233 1.276 8.878 1.4067 0.3123 -1.9089 56324TIP3 OH279034 0.353 3.957 13.795 0.0181 0.0359 0.0434 56324TIP3 H179035 0.438 3.985 13.761 0.0379 0.3700 0.3513 56324TIP3 H279036 0.289 3.994 13.734 0.1017 -0.3399 -0.2698 56325TIP3 OH279037 1.345 8.457 9.619 -0.3149 -0.2402 -0.2840 56325TIP3 H179038 1.397 8.461 9.699 -0.0327 -2.9318 -0.2120 56325TIP3 H279039 1.397 8.502 9.553 0.4052 0.2194 0.5789 56326TIP3 OH279040 10.577 5.239 8.998 -0.8290 0.5780 0.0066 56326TIP3 H179041 10.614 5.327 8.991 -0.6358 0.4928 -0.0363 56326TIP3 H279042 10.528 5.228 8.917 -0.7871 0.6146 -0.0235 56327TIP3 OH279043 0.693 3.763 8.554 0.1582 -0.0166 0.0925 56327TIP3 H179044 0.754 3.792 8.622 0.2285 1.0042 -0.3868 56327TIP3 H279045 0.643 3.841 8.531 -0.1866 -0.4492 -0.6986 56328TIP3 OH279046 7.519 8.763 8.727 0.4367 -0.3260 -0.5440 56328TIP3 H179047 7.440 8.713 8.750 1.2129 -0.0635 3.4244 56328TIP3 H279048 7.504 8.792 8.637 -2.5400 -2.9110 -1.0474 56329TIP3 OH279049 2.739 8.049 10.339 0.0941 -0.5209 0.2578 56329TIP3 H179050 2.820 7.998 10.344 -0.0584 -0.8590 -0.5976 56329TIP3 H279051 2.673 7.987 10.306 -0.3055 -0.0096 0.0848 56330TIP3 OH279052 10.675 11.350 13.825 0.6520 0.3597 0.0518 56330TIP3 H179053 10.640 11.409 13.892 1.7533 1.6704 -0.4905 56330TIP3 H279054 10.769 11.353 13.837 0.8968 0.8366 -1.6942 56331TIP3 OH279055 2.867 9.737 12.825 -0.1236 0.0224 -0.6162 56331TIP3 H179056 2.803 9.806 12.809 0.4921 0.5641 -0.7765 56331TIP3 H279057 2.839 9.665 12.768 0.0345 0.6607 -1.5331 56332TIP3 OH279058 7.468 0.649 12.091 -0.1470 -0.7099 0.4608 56332TIP3 H179059 7.429 0.565 12.068 -0.8637 0.0488 -1.3204 56332TIP3 H279060 7.396 0.698 12.131 -0.1627 -0.4256 0.0909 56333TIP3 OH279061 2.510 1.805 10.756 0.2248 0.1440 -0.1381 56333TIP3 H179062 2.586 1.859 10.736 -0.1778 0.4449 -0.8781 56333TIP3 H279063 2.463 1.853 10.824 1.7001 -0.9750 1.7719 56334TIP3 OH279064 8.901 10.010 8.573 1.1036 0.6315 -0.5151 56334TIP3 H179065 8.908 10.003 8.668 0.1070 0.1363 -0.4690 56334TIP3 H279066 8.826 9.955 8.550 2.6295 -1.0190 -1.8288 56335TIP3 OH279067 0.439 6.249 12.047 -0.4110 0.4407 -0.1260 56335TIP3 H179068 0.452 6.170 11.995 -0.8016 -0.7715 1.5485 56335TIP3 H279069 0.431 6.218 12.137 1.8489 2.5642 0.9253 56336TIP3 OH279070 3.467 3.079 12.844 0.0426 0.6038 -0.0502 56336TIP3 H179071 3.508 3.132 12.776 0.9673 2.0077 1.5379 56336TIP3 H279072 3.377 3.068 12.813 0.1340 2.1224 -0.9946 56337TIP3 OH279073 2.935 2.898 13.397 0.1515 -0.7072 0.0594 56337TIP3 H179074 2.851 2.884 13.352 0.0407 0.2083 -0.0390 56337TIP3 H279075 2.933 2.990 13.422 0.5132 -1.0224 1.3333 56338TIP3 OH279076 1.968 0.442 7.812 0.4529 0.1275 0.2768 56338TIP3 H179077 1.965 0.511 7.746 0.4897 0.3238 0.4786 56338TIP3 H279078 1.876 0.418 7.825 0.5871 -1.6881 -1.6787 56339TIP3 OH279079 4.667 8.366 8.445 1.3786 -0.9531 -0.3710 56339TIP3 H179080 4.744 8.407 8.407 2.0148 0.1104 1.9152 56339TIP3 H279081 4.699 8.320 8.522 -0.3256 0.1643 1.0856 56340TIP3 OH279082 3.301 10.329 13.973 -0.1251 -0.0684 0.2239 56340TIP3 H179083 3.325 10.237 13.960 -0.0954 -0.3588 2.1290 56340TIP3 H279084 3.234 10.345 13.906 0.3667 -1.2496 -0.6036 56341TIP3 OH279085 7.979 9.299 9.521 -0.1580 0.0204 -0.0414 56341TIP3 H179086 8.042 9.360 9.559 0.0260 -0.7599 0.9494 56341TIP3 H279087 7.925 9.271 9.596 -0.1920 -1.0856 -0.4650 56342TIP3 OH279088 7.963 9.460 7.888 0.5704 0.3010 0.5897 56342TIP3 H179089 7.965 9.400 7.962 -1.3589 -1.5809 -0.7739 56342TIP3 H279090 8.041 9.438 7.836 0.3399 -0.4185 0.5478 56343TIP3 OH279091 3.194 8.867 14.455 0.3577 0.2818 -0.1584 56343TIP3 H179092 3.194 8.792 14.395 1.7776 0.2779 -0.1799 56343TIP3 H279093 3.190 8.827 14.542 0.0898 0.2223 -0.1968 56344TIP3 OH279094 5.313 4.431 9.773 0.2161 0.4989 0.2775 56344TIP3 H179095 5.336 4.484 9.697 0.9764 -1.4007 -0.8810 56344TIP3 H279096 5.239 4.477 9.813 0.8060 2.3664 -0.6871 56345TIP3 OH279097 5.155 1.587 8.699 -0.2915 0.2357 0.2702 56345TIP3 H179098 5.173 1.661 8.642 0.1644 0.4037 0.6278 56345TIP3 H279099 5.097 1.622 8.767 -1.4612 -0.1439 -0.5015 56346TIP3 OH279100 8.581 7.172 9.970 0.2129 -0.9048 0.4031 56346TIP3 H179101 8.597 7.164 9.876 -3.1202 0.5388 -0.4361 56346TIP3 H279102 8.574 7.266 9.986 -1.0602 -1.1816 1.6915 56347TIP3 OH279103 6.184 5.646 9.457 1.0346 -0.3765 0.0780 56347TIP3 H179104 6.114 5.675 9.516 1.6012 -0.0442 0.6007 56347TIP3 H279105 6.179 5.707 9.383 1.8700 0.7601 0.9211 56348TIP3 OH279106 4.469 1.996 10.264 -0.0949 -0.1862 0.2376 56348TIP3 H179107 4.436 1.909 10.284 -1.2237 0.4318 1.1362 56348TIP3 H279108 4.564 1.987 10.271 -0.0591 -1.7362 -1.3459 56349TIP3 OH279109 6.629 9.385 7.547 0.4841 0.0822 -0.4719 56349TIP3 H179110 6.625 9.292 7.526 -0.7087 0.4198 -1.8202 56349TIP3 H279111 6.540 9.408 7.573 1.2844 0.3049 2.5602 56350TIP3 OH279112 2.604 1.974 11.574 0.2650 0.0629 -0.0682 56350TIP3 H179113 2.536 1.922 11.617 0.0086 -0.1097 -0.6711 56350TIP3 H279114 2.663 1.910 11.536 -0.3071 0.1838 -1.2218 56351TIP3 OH279115 9.337 11.005 10.775 -0.1905 0.5186 -0.3948 56351TIP3 H179116 9.293 11.016 10.691 0.0525 -0.5969 -0.6732 56351TIP3 H279117 9.329 10.912 10.795 -0.2307 0.7650 0.8128 56352TIP3 OH279118 3.818 8.427 14.509 0.4070 0.3910 0.0402 56352TIP3 H179119 3.728 8.397 14.520 0.4658 0.1189 -0.1989 56352TIP3 H279120 3.829 8.435 14.414 -0.0518 2.5571 0.1234 56353TIP3 OH279121 1.651 1.262 11.347 -0.6580 -0.0236 0.4096 56353TIP3 H179122 1.669 1.209 11.269 -1.0623 -0.6797 0.7542 56353TIP3 H279123 1.678 1.206 11.421 -1.4764 0.0697 0.7966 56354TIP3 OH279124 0.625 3.153 11.601 0.2199 0.4277 -0.3518 56354TIP3 H179125 0.707 3.159 11.553 -0.0383 1.1232 -0.7293 56354TIP3 H279126 0.558 3.182 11.539 -0.4128 -0.8260 -0.2838 56355TIP3 OH279127 1.297 9.969 9.734 -0.1497 -0.1808 0.2388 56355TIP3 H179128 1.284 10.011 9.820 -1.1011 -0.1027 0.0748 56355TIP3 H279129 1.388 9.940 9.735 -0.3367 -0.8411 1.5809 56356TIP3 OH279130 6.695 6.705 14.838 -0.1276 0.0093 -0.2261 56356TIP3 H179131 6.780 6.688 14.880 0.5405 0.9548 -1.1448 56356TIP3 H279132 6.641 6.630 14.863 0.8209 -0.3767 0.7691 56357TIP3 OH279133 9.076 7.165 8.892 0.0448 -0.6106 0.2493 56357TIP3 H179134 9.019 7.164 8.816 -0.4172 0.6235 0.5504 56357TIP3 H279135 9.023 7.128 8.963 0.6901 -2.3702 -0.1325 56358TIP3 OH279136 8.655 7.267 13.759 0.2119 -0.5716 0.5137 56358TIP3 H179137 8.723 7.334 13.752 -0.9692 0.6258 -0.1267 56358TIP3 H279138 8.573 7.317 13.757 -0.7092 -2.0429 0.2316 56359TIP3 OH279139 9.391 1.855 7.546 -0.4519 -0.4673 0.0840 56359TIP3 H179140 9.302 1.850 7.513 0.3257 -1.0557 -2.0981 56359TIP3 H279141 9.382 1.862 7.641 -2.7658 -3.1831 0.1765 56360TIP3 OH279142 7.433 11.178 14.665 0.0235 0.5589 0.2792 56360TIP3 H179143 7.363 11.127 14.706 0.5083 0.0721 0.5274 56360TIP3 H279144 7.506 11.172 14.727 0.8981 -0.4835 -0.7988 56361TIP3 OH279145 9.751 3.821 10.965 -0.3457 -0.5705 0.4554 56361TIP3 H179146 9.670 3.770 10.969 -2.1479 1.7681 -2.0249 56361TIP3 H279147 9.784 3.807 10.876 0.3283 0.7310 0.4695 56362TIP3 OH279148 10.699 10.107 8.683 -0.1992 0.3420 0.3182 56362TIP3 H179149 10.732 10.195 8.668 0.5273 0.0974 0.4592 56362TIP3 H279150 10.652 10.085 8.602 -0.7144 1.0004 0.4352 56363TIP3 OH279151 11.591 8.680 13.784 0.0398 0.5190 -0.3445 56363TIP3 H179152 11.560 8.748 13.724 0.1062 -0.8527 -2.0050 56363TIP3 H279153 11.516 8.622 13.795 0.2777 0.3224 0.2667 56364TIP3 OH279154 0.754 8.604 13.072 0.1203 0.5633 0.5923 56364TIP3 H179155 0.683 8.667 13.058 0.5824 0.9594 -0.0130 56364TIP3 H279156 0.721 8.546 13.141 -0.2719 1.5373 1.2476 56365TIP3 OH279157 10.571 2.524 9.368 0.0995 0.3308 -0.8385 56365TIP3 H179158 10.568 2.482 9.282 -1.1285 1.9602 -1.6259 56365TIP3 H279159 10.540 2.456 9.429 1.3527 -0.9699 -1.5759 56366TIP3 OH279160 6.672 4.742 13.689 0.5827 0.0130 -0.1522 56366TIP3 H179161 6.613 4.752 13.614 0.5769 1.9549 0.0663 56366TIP3 H279162 6.709 4.655 13.679 -1.5404 -0.8704 -0.8626 56367TIP3 OH279163 4.221 1.497 10.862 0.0427 0.0090 -0.5525 56367TIP3 H179164 4.184 1.568 10.914 -0.4502 0.1663 -1.1096 56367TIP3 H279165 4.146 1.442 10.840 0.4973 -1.0067 0.3471 56368TIP3 OH279166 4.740 7.362 15.030 0.1852 -0.4284 -0.1911 56368TIP3 H179167 4.701 7.388 14.947 -0.6513 0.2846 0.4037 56368TIP3 H279168 4.689 7.286 15.058 0.9751 -1.1635 -0.6897 56369TIP3 OH279169 4.758 4.880 13.572 0.0497 0.4000 0.2286 56369TIP3 H179170 4.831 4.820 13.588 -0.2299 -0.6704 -2.1734 56369TIP3 H279171 4.779 4.957 13.626 2.0015 -0.5893 0.9964 56370TIP3 OH279172 6.749 2.021 11.931 -0.4942 0.3786 -0.1889 56370TIP3 H179173 6.698 1.940 11.925 -0.2642 0.1922 0.2990 56370TIP3 H279174 6.699 2.077 11.991 0.2998 -0.1483 1.0138 56371TIP3 OH279175 4.235 9.773 11.205 -0.0437 0.4883 -0.1934 56371TIP3 H179176 4.300 9.797 11.139 1.8650 -1.1465 0.9890 56371TIP3 H279177 4.241 9.843 11.271 0.8647 0.1214 0.1257 56372TIP3 OH279178 7.086 3.202 9.017 -1.0893 -0.4310 0.4377 56372TIP3 H179179 7.021 3.141 9.050 -0.3654 -0.5184 1.7602 56372TIP3 H279180 7.037 3.259 8.957 -2.3918 -0.4786 1.4096 56373TIP3 OH279181 7.529 9.239 11.521 -0.0558 -0.2025 0.7959 56373TIP3 H179182 7.530 9.290 11.440 0.7832 -0.3831 0.6882 56373TIP3 H279183 7.581 9.290 11.582 -1.4679 0.4026 1.5309 56374TIP3 OH279184 0.147 5.713 10.509 0.1569 0.5766 0.2898 56374TIP3 H179185 0.148 5.808 10.495 0.6163 0.4097 -0.9036 56374TIP3 H279186 0.061 5.695 10.547 0.9714 1.7710 2.9812 56375TIP3 OH279187 7.940 2.155 13.374 0.1536 -0.3468 0.4515 56375TIP3 H179188 7.936 2.163 13.469 0.6390 -2.1869 0.6757 56375TIP3 H279189 8.034 2.150 13.355 0.0382 -0.6647 -0.0471 56376TIP3 OH279190 9.923 11.320 12.613 -0.0810 0.0172 0.2716 56376TIP3 H179191 9.847 11.305 12.556 0.3191 0.2993 -0.3426 56376TIP3 H279192 9.979 11.379 12.563 0.8916 -0.7735 0.4124 56377TIP3 OH279193 0.066 5.476 10.768 0.2322 0.3838 0.1326 56377TIP3 H179194 0.098 5.524 10.844 0.7481 0.2311 0.0179 56377TIP3 H279195 -0.027 5.498 10.763 -0.0980 -0.5838 1.5356 56378TIP3 OH279196 7.625 5.757 7.338 0.0310 0.6828 -0.1803 56378TIP3 H179197 7.712 5.736 7.304 1.6358 2.5288 2.3676 56378TIP3 H279198 7.603 5.682 7.394 -1.3670 -1.0442 -2.8276 56379TIP3 OH279199 9.336 10.689 11.896 0.4123 0.0666 -0.4796 56379TIP3 H179200 9.401 10.736 11.843 -1.0760 0.4217 -2.0886 56379TIP3 H279201 9.268 10.664 11.833 -1.8474 1.1908 1.3649 56380TIP3 OH279202 2.820 10.723 11.633 -0.5196 0.1291 0.2563 56380TIP3 H179203 2.852 10.784 11.567 -0.3079 -0.4239 -0.1603 56380TIP3 H279204 2.889 10.719 11.699 0.1205 -0.7651 -0.4466 56381TIP3 OH279205 5.261 2.475 12.634 0.5326 0.2716 -0.3760 56381TIP3 H179206 5.294 2.412 12.570 -0.5088 -2.5726 1.6442 56381TIP3 H279207 5.321 2.466 12.708 0.1360 1.4193 0.0934 56382TIP3 OH279208 10.684 10.666 11.500 -0.6132 0.0710 -0.2506 56382TIP3 H179209 10.596 10.641 11.471 -0.1580 -1.2635 -0.5578 56382TIP3 H279210 10.728 10.697 11.420 0.0420 -1.8508 -0.6930 56383TIP3 OH279211 7.163 5.951 14.412 0.8536 -0.1368 -0.6096 56383TIP3 H179212 7.162 5.994 14.326 1.3849 1.6733 0.2213 56383TIP3 H279213 7.180 6.023 14.473 1.0988 -1.4810 0.9518 56384TIP3 OH279214 6.944 11.358 13.914 0.2563 0.5313 -0.3840 56384TIP3 H179215 6.861 11.405 13.925 0.0449 0.0971 -0.0998 56384TIP3 H279216 6.938 11.285 13.976 0.1728 -0.4336 -1.5142 56385TIP3 OH279217 2.832 1.907 11.310 0.2616 -0.2401 0.2740 56385TIP3 H179218 2.776 1.912 11.232 -0.6266 0.8971 0.9635 56385TIP3 H279219 2.919 1.887 11.275 -0.3393 -0.9656 -0.9056 56386TIP3 OH279220 4.670 6.512 7.685 0.4457 -0.1619 -0.1034 56386TIP3 H179221 4.712 6.566 7.752 1.8111 0.9515 -1.7809 56386TIP3 H279222 4.729 6.437 7.675 -0.7706 -1.3641 1.2785 56387TIP3 OH279223 9.225 10.100 13.483 -0.2801 0.1139 -0.9411 56387TIP3 H179224 9.152 10.161 13.494 -0.5344 -0.4463 1.0569 56387TIP3 H279225 9.304 10.154 13.492 -0.5030 0.2712 0.3302 56388TIP3 OH279226 11.445 4.010 11.644 0.0137 -0.0763 0.3999 56388TIP3 H179227 11.500 4.086 11.660 0.8118 -0.8514 1.4214 56388TIP3 H279228 11.390 4.003 11.721 -1.5450 0.6617 -0.5893 56389TIP3 OH279229 0.984 10.193 13.040 0.1522 0.4314 -0.0985 56389TIP3 H179230 1.052 10.192 12.974 1.2852 0.1686 1.0426 56389TIP3 H279231 1.029 10.172 13.122 -1.5302 -1.1711 0.4759 56390TIP3 OH279232 9.248 8.026 8.767 0.0936 -0.5923 -0.1093 56390TIP3 H179233 9.315 7.964 8.737 3.3850 0.4971 3.9807 56390TIP3 H279234 9.277 8.111 8.734 -0.3608 -0.3523 0.0953 56391TIP3 OH279235 6.080 9.852 10.671 0.3351 0.3374 -0.0381 56391TIP3 H179236 6.175 9.843 10.680 0.7758 2.9257 -0.9921 56391TIP3 H279237 6.066 9.947 10.669 -2.3184 0.0234 0.2822 56392TIP3 OH279238 8.134 8.042 9.875 -0.2792 0.0341 -0.3016 56392TIP3 H179239 8.206 7.980 9.867 -0.0052 0.4286 -1.0267 56392TIP3 H279240 8.088 8.015 9.954 1.3953 0.5576 0.8945 56393TIP3 OH279241 3.196 6.492 14.215 -0.0176 0.6828 -0.4203 56393TIP3 H179242 3.245 6.484 14.133 -0.6680 1.1911 -0.8735 56393TIP3 H279243 3.263 6.506 14.282 0.7478 -2.1417 -0.4553 56394TIP3 OH279244 6.260 7.262 7.669 0.2493 -0.7605 -0.3701 56394TIP3 H179245 6.285 7.194 7.732 0.8963 0.8435 1.1817 56394TIP3 H279246 6.192 7.221 7.615 -0.3191 -2.2083 1.3584 56395TIP3 OH279247 10.488 7.410 14.944 0.2493 0.7754 1.0143 56395TIP3 H179248 10.501 7.499 14.911 -3.5091 1.6617 1.5177 56395TIP3 H279249 10.548 7.404 15.019 0.8746 2.7567 0.7376 56396TIP3 OH279250 9.226 3.480 12.241 0.2288 -0.0863 -0.1909 56396TIP3 H179251 9.251 3.388 12.239 -0.6073 -0.3076 -1.3717 56396TIP3 H279252 9.300 3.526 12.201 0.9490 -0.1505 1.0309 56397TIP3 OH279253 6.043 9.226 8.698 0.3257 0.7177 -0.1942 56397TIP3 H179254 6.062 9.234 8.792 0.0029 2.3354 -0.2385 56397TIP3 H279255 6.051 9.315 8.664 -1.8215 0.5764 -1.2640 56398TIP3 OH279256 1.766 6.112 11.276 -0.4611 -0.1758 -0.2140 56398TIP3 H179257 1.745 6.139 11.187 0.5515 -0.9138 -0.7072 56398TIP3 H279258 1.737 6.185 11.332 0.8599 1.2752 -1.3437 56399TIP3 OH279259 8.850 3.115 9.954 -0.2652 -0.1884 0.6880 56399TIP3 H179260 8.852 3.113 10.050 -1.1335 1.6449 0.7896 56399TIP3 H279261 8.757 3.102 9.932 -0.0141 -0.9743 0.0751 56400TIP3 OH279262 8.015 2.984 14.411 0.0376 0.1450 -0.3853 56400TIP3 H179263 8.060 3.039 14.476 0.5974 -0.4713 -0.2334 56400TIP3 H279264 7.973 2.916 14.463 0.1044 -0.0895 -0.6394 56401TIP3 OH279265 3.197 5.594 13.093 0.3876 -0.1070 0.4490 56401TIP3 H179266 3.124 5.542 13.128 -0.6666 1.5318 0.8254 56401TIP3 H279267 3.154 5.658 13.036 1.6459 0.3412 -0.0200 56402TIP3 OH279268 9.554 4.544 8.074 -0.4934 -0.1809 0.1463 56402TIP3 H179269 9.533 4.551 7.981 -0.4159 1.1414 0.2092 56402TIP3 H279270 9.627 4.605 8.087 1.6462 -2.6465 0.4764 56403TIP3 OH279271 7.433 11.412 11.093 0.0699 0.1926 0.2176 56403TIP3 H179272 7.378 11.431 11.170 -1.8916 -1.4449 -0.6854 56403TIP3 H279273 7.430 11.493 11.041 -2.7752 -0.2651 -0.4961 56404TIP3 OH279274 10.687 0.671 7.996 0.1840 -0.1109 0.0576 56404TIP3 H179275 10.600 0.711 8.007 -0.1002 -0.4146 -0.9726 56404TIP3 H279276 10.733 0.731 7.937 1.1786 0.7650 1.6662 56405TIP3 OH279277 7.374 2.929 12.966 0.3269 0.3736 0.2314 56405TIP3 H179278 7.452 2.873 12.956 1.4898 2.1720 -1.6449 56405TIP3 H279279 7.391 2.978 13.047 0.3310 -0.4151 0.7221 56406TIP3 OH279280 5.615 4.954 13.922 -0.2640 -0.1343 -0.3708 56406TIP3 H179281 5.651 4.936 13.835 -0.9357 0.9295 -0.8824 56406TIP3 H279282 5.689 4.991 13.971 0.4675 -1.8879 -0.0604 56407TIP3 OH279283 11.557 9.483 13.300 0.0564 0.0193 0.0193 56407TIP3 H179284 11.636 9.484 13.245 0.3500 0.1870 0.4433 56407TIP3 H279285 11.514 9.399 13.279 -0.4551 0.5979 -1.3354 56408TIP3 OH279286 8.587 9.011 9.683 0.4042 -0.0244 0.0898 56408TIP3 H179287 8.597 9.004 9.778 -2.3239 -2.7626 0.3454 56408TIP3 H279288 8.618 8.927 9.650 -1.6799 -0.4400 -1.0124 56409TIP3 OH279289 10.784 8.980 9.113 0.6597 0.6164 0.3472 56409TIP3 H179290 10.778 8.933 9.197 -1.1847 -0.3731 -0.2797 56409TIP3 H279291 10.864 8.947 9.073 -0.0236 -1.2311 0.4115 56410TIP3 OH279292 8.327 8.858 13.092 -0.8052 -0.1223 -0.0006 56410TIP3 H179293 8.347 8.783 13.037 -2.1420 -0.8760 0.4738 56410TIP3 H279294 8.392 8.855 13.162 -0.6561 -0.6465 -0.1628 56411TIP3 OH279295 4.155 4.105 11.629 -0.2884 0.1395 0.2068 56411TIP3 H179296 4.189 4.081 11.716 -0.7691 -1.3926 -0.0027 56411TIP3 H279297 4.228 4.151 11.587 0.6672 -0.8692 0.7019 56412TIP3 OH279298 8.354 6.267 12.098 0.6385 -0.7648 -0.2292 56412TIP3 H179299 8.356 6.179 12.060 -0.0482 -0.3996 -1.1552 56412TIP3 H279300 8.261 6.283 12.115 0.8147 -0.4239 0.4557 56413TIP3 OH279301 4.906 1.159 11.883 0.4044 0.1737 -0.3012 56413TIP3 H179302 4.917 1.205 11.966 -0.8176 -0.8647 0.4757 56413TIP3 H279303 4.811 1.157 11.869 0.1974 -3.4313 0.5539 56414TIP3 OH279304 7.739 8.835 9.321 -0.0466 -0.0229 -0.2071 56414TIP3 H179305 7.745 8.920 9.278 0.0674 0.5503 0.9196 56414TIP3 H279306 7.677 8.848 9.393 0.1127 -0.8376 0.0919 56415TIP3 OH279307 11.460 6.393 9.351 0.0461 -0.4721 0.2684 56415TIP3 H179308 11.441 6.460 9.416 -2.1374 -0.9540 0.1910 56415TIP3 H279309 11.455 6.310 9.399 3.6038 -0.6761 0.5719 56416TIP3 OH279310 9.359 7.898 13.994 -0.3653 -0.3592 -0.3580 56416TIP3 H179311 9.404 7.889 13.910 -0.0178 -0.5783 -0.1521 56416TIP3 H279312 9.341 7.808 14.022 -1.8540 -0.2564 -0.9147 56417TIP3 OH279313 7.287 2.766 8.835 -0.2523 0.1729 -0.1984 56417TIP3 H179314 7.237 2.848 8.838 -0.9742 -0.2534 -0.2969 56417TIP3 H279315 7.333 2.769 8.751 0.5486 0.9405 0.2510 56418TIP3 OH279316 8.210 3.550 11.249 0.0124 -0.1989 0.0173 56418TIP3 H179317 8.193 3.526 11.340 -2.1847 0.2141 -0.2053 56418TIP3 H279318 8.150 3.495 11.198 -0.4028 1.1004 -0.9761 56419TIP3 OH279319 6.878 6.158 7.948 -0.0341 0.0460 0.2771 56419TIP3 H179320 6.879 6.216 7.872 -1.3734 -1.7768 -1.2246 56419TIP3 H279321 6.913 6.211 8.020 2.4190 1.4764 -1.8367 56420TIP3 OH279322 9.760 7.177 8.456 -0.3403 0.2520 0.3124 56420TIP3 H179323 9.772 7.259 8.503 -1.9039 -0.3317 1.7949 56420TIP3 H279324 9.842 7.166 8.407 -0.6070 3.3940 -1.1305 56421TIP3 OH279325 7.576 9.279 14.453 0.0980 -0.3651 0.4235 56421TIP3 H179326 7.627 9.198 14.445 -0.8029 -1.0228 1.0681 56421TIP3 H279327 7.620 9.341 14.396 -0.5198 -2.0007 -2.0123 56422TIP3 OH279328 11.262 10.396 10.079 0.2356 -0.7597 -0.2471 56422TIP3 H179329 11.258 10.490 10.099 -0.9999 -0.7702 -0.3596 56422TIP3 H279330 11.179 10.362 10.112 -0.5563 -1.3254 -2.6828 56423TIP3 OH279331 7.871 0.706 12.427 0.1506 -0.6624 0.2808 56423TIP3 H179332 7.954 0.709 12.380 -0.9074 -1.5768 -1.7476 56423TIP3 H279333 7.820 0.639 12.382 -2.4946 1.3325 0.0673 56424TIP3 OH279334 11.564 9.056 9.830 0.3445 -0.1346 0.2575 56424TIP3 H179335 11.604 8.970 9.826 -1.0426 -0.8886 1.4832 56424TIP3 H279336 11.502 9.058 9.757 -0.6130 -0.7399 1.0283 56425TIP3 OH279337 1.707 10.428 12.223 -0.0447 0.0042 0.3626 56425TIP3 H179338 1.717 10.508 12.172 0.2279 -0.0455 0.3376 56425TIP3 H279339 1.644 10.376 12.174 0.7880 -0.3766 -0.3367 56426TIP3 OH279340 10.728 1.797 8.367 0.5729 0.2719 0.0438 56426TIP3 H179341 10.759 1.881 8.333 -2.5297 1.9888 1.0503 56426TIP3 H279342 10.764 1.793 8.456 -3.1748 3.2716 2.0259 56427TIP3 OH279343 6.794 3.839 14.805 0.4524 0.1033 0.0930 56427TIP3 H179344 6.721 3.794 14.763 1.0495 -0.4494 -0.3787 56427TIP3 H279345 6.858 3.770 14.822 0.7745 0.5433 0.6978 56428TIP3 OH279346 6.446 10.071 6.797 -0.1190 0.0201 -0.2359 56428TIP3 H179347 6.450 10.149 6.852 -0.5864 -0.9072 1.1658 56428TIP3 H279348 6.421 10.000 6.857 -0.4605 -1.0722 -1.6101 56429TIP3 OH279349 9.392 7.597 15.208 0.6400 0.2291 0.1363 56429TIP3 H179350 9.478 7.640 15.215 0.1389 1.1223 1.1500 56429TIP3 H279351 9.412 7.504 15.213 1.7525 0.2799 -2.0049 56430TIP3 OH279352 10.337 5.717 11.356 0.1478 -0.2924 0.1884 56430TIP3 H179353 10.297 5.659 11.291 0.3980 1.6355 -1.8172 56430TIP3 H279354 10.303 5.685 11.440 -0.8415 -2.4001 -0.9153 56431TIP3 OH279355 5.330 4.758 10.989 0.3997 -0.4594 -0.1942 56431TIP3 H179356 5.238 4.774 10.969 0.0106 -1.6330 0.5745 56431TIP3 H279357 5.378 4.809 10.923 -0.8100 -1.7072 -2.1362 56432TIP3 OH279358 8.556 7.897 7.510 0.0686 -0.4831 -0.0635 56432TIP3 H179359 8.534 7.832 7.443 0.0046 0.4572 -0.9790 56432TIP3 H279360 8.587 7.973 7.461 1.9361 -0.4662 1.0543 56433TIP3 OH279361 1.215 7.077 9.898 -0.2144 0.1610 -0.1813 56433TIP3 H179362 1.261 7.000 9.931 1.2484 0.8270 -0.5598 56433TIP3 H279363 1.204 7.060 9.804 0.4833 0.5819 -0.3424 56434TIP3 OH279364 10.011 3.653 14.599 0.3893 0.3232 0.3177 56434TIP3 H179365 10.004 3.688 14.688 -2.0729 -2.2331 1.2820 56434TIP3 H279366 10.017 3.731 14.543 -0.8457 2.1371 2.5313 56435TIP3 OH279367 10.034 7.191 9.784 -0.2460 -0.3352 0.2226 56435TIP3 H179368 10.091 7.238 9.722 0.6238 -0.9664 0.5260 56435TIP3 H279369 10.055 7.230 9.869 1.1722 -1.8722 0.6186 56436TIP3 OH279370 5.865 5.835 8.992 -0.3452 -0.6982 0.0158 56436TIP3 H179371 5.801 5.841 8.921 -0.9498 -1.2772 0.5017 56436TIP3 H279372 5.948 5.857 8.951 -1.0176 1.5083 -0.3325 56437TIP3 OH279373 7.769 8.278 10.604 0.4291 0.1965 -0.6983 56437TIP3 H179374 7.683 8.240 10.625 1.7712 -2.8484 -0.1152 56437TIP3 H279375 7.814 8.281 10.688 0.7595 2.3105 -0.9072 56438TIP3 OH279376 2.825 9.815 10.530 -0.1357 0.6440 -0.0475 56438TIP3 H179377 2.850 9.891 10.478 -1.5634 1.6395 0.6583 56438TIP3 H279378 2.898 9.754 10.519 -0.5457 0.5590 -3.6038 56439TIP3 OH279379 5.661 8.381 8.287 -0.3538 0.6215 0.0159 56439TIP3 H179380 5.575 8.366 8.248 0.2382 -1.4186 -0.6414 56439TIP3 H279381 5.681 8.472 8.265 -1.6431 0.6412 -1.2481 56440TIP3 OH279382 11.068 9.511 8.120 0.6403 0.3265 -0.1127 56440TIP3 H179383 11.128 9.467 8.181 0.3708 0.6383 0.3795 56440TIP3 H279384 11.120 9.584 8.085 -0.1844 2.1647 2.2074 56441TIP3 OH279385 7.946 1.547 13.577 -0.3763 -0.1158 -0.0457 56441TIP3 H179386 7.997 1.534 13.498 -0.7939 -0.1168 -0.3157 56441TIP3 H279387 7.995 1.501 13.645 1.8261 2.6130 0.4338 56442TIP3 OH279388 0.972 5.946 13.626 0.2106 0.4838 -0.4471 56442TIP3 H179389 1.002 5.855 13.633 0.5483 0.3879 -2.4560 56442TIP3 H279390 0.944 5.969 13.714 0.0316 -1.5979 0.0902 56443TIP3 OH279391 1.411 0.484 13.920 -0.1768 0.4569 -0.0989 56443TIP3 H179392 1.437 0.395 13.895 3.9447 1.6019 -0.5157 56443TIP3 H279393 1.391 0.527 13.837 0.6102 0.6573 -0.1921 56444TIP3 OH279394 1.116 2.112 12.897 -0.1473 -0.0715 0.4675 56444TIP3 H179395 1.028 2.085 12.872 -0.1834 2.2579 -2.5112 56444TIP3 H279396 1.169 2.032 12.886 -1.6550 -1.1905 1.0968 56445TIP3 OH279397 11.057 3.227 12.715 -0.2168 -0.0482 0.4475 56445TIP3 H179398 11.112 3.260 12.786 0.2431 0.6606 -0.2225 56445TIP3 H279399 11.118 3.211 12.642 -0.5751 -1.4318 0.4206 56446TIP3 OH279400 1.206 10.549 12.468 -0.1408 0.5310 -0.5948 56446TIP3 H179401 1.224 10.465 12.509 4.1715 0.9548 -1.1793 56446TIP3 H279402 1.153 10.597 12.533 0.8700 -1.1474 1.5942 56447TIP3 OH279403 0.947 11.014 10.628 -0.1645 0.6075 0.1976 56447TIP3 H179404 1.022 11.065 10.658 -0.2930 0.5724 0.5955 56447TIP3 H279405 0.986 10.941 10.580 0.0518 0.6822 0.2576 56448TIP3 OH279406 10.695 8.482 8.633 -0.2977 -0.2521 -0.5335 56448TIP3 H179407 10.677 8.392 8.661 -1.6913 0.3661 0.7596 56448TIP3 H279408 10.631 8.535 8.682 -1.9573 1.1096 -3.8782 56449TIP3 OH279409 3.882 6.298 8.519 0.1254 -0.2024 0.4652 56449TIP3 H179410 3.878 6.329 8.610 1.7219 -0.8276 0.7783 56449TIP3 H279411 3.805 6.241 8.510 -0.8465 0.9918 0.9632 56450TIP3 OH279412 10.469 5.861 11.141 0.1379 0.0953 -0.2445 56450TIP3 H179413 10.418 5.840 11.219 -0.1054 0.4508 -0.3029 56450TIP3 H279414 10.423 5.819 11.069 1.6706 -2.2945 0.0607 56451TIP3 OH279415 7.182 9.002 7.950 0.3342 -0.7198 -0.3917 56451TIP3 H179416 7.144 8.982 7.864 -0.3756 0.1029 -0.2809 56451TIP3 H279417 7.229 8.922 7.975 1.9921 -0.4071 -2.2819 56452TIP3 OH279418 1.835 0.701 11.043 0.0288 -0.4398 0.4395 56452TIP3 H179419 1.789 0.623 11.013 0.4814 -0.6122 0.1968 56452TIP3 H279420 1.831 0.761 10.969 -0.3310 -0.2199 0.6296 56453TIP3 OH279421 8.148 7.795 11.150 -0.6204 0.2589 0.0242 56453TIP3 H179422 8.178 7.722 11.203 0.0307 1.1089 0.8638 56453TIP3 H279423 8.134 7.866 11.213 -2.1468 0.5983 -0.6437 56454TIP3 OH279424 0.636 9.192 10.792 -0.1048 -0.1618 -0.1324 56454TIP3 H179425 0.584 9.212 10.870 1.5555 -0.3647 1.0831 56454TIP3 H279426 0.684 9.113 10.814 -1.0782 -1.4101 -2.1538 56455TIP3 OH279427 7.365 1.434 11.551 -0.4770 0.7340 -0.1719 56455TIP3 H179428 7.442 1.392 11.513 0.9504 3.0462 0.0026 56455TIP3 H279429 7.352 1.513 11.498 -1.0540 1.7983 1.4900 56456TIP3 OH279430 3.884 10.543 8.930 -0.3426 0.3046 -0.0459 56456TIP3 H179431 3.910 10.460 8.971 -1.0692 0.5090 0.8666 56456TIP3 H279432 3.789 10.545 8.940 -0.1809 2.0785 1.6133 56457TIP3 OH279433 4.989 8.032 8.771 -0.1351 0.1796 -0.1706 56457TIP3 H179434 4.899 8.061 8.782 -0.2366 -0.3916 0.6184 56457TIP3 H279435 5.035 8.068 8.847 0.7678 2.1568 -1.5826 56458TIP3 OH279436 5.817 7.486 9.879 -0.1982 0.0527 0.0872 56458TIP3 H179437 5.905 7.449 9.880 0.2888 1.1780 0.3728 56458TIP3 H279438 5.782 7.469 9.966 -0.3591 -0.6071 -0.1036 56459TIP3 OH279439 6.685 9.854 6.978 0.1906 -0.2229 0.0080 56459TIP3 H179440 6.592 9.858 6.997 -0.1584 1.0156 -1.7254 56459TIP3 H279441 6.719 9.941 7.002 0.2679 0.3907 -2.1486 56460TIP3 OH279442 9.247 6.590 8.666 -0.1322 0.3053 0.0712 56460TIP3 H179443 9.325 6.634 8.632 -0.3829 1.6055 1.0693 56460TIP3 H279444 9.249 6.608 8.760 -0.2164 -1.9565 0.5501 56461TIP3 OH279445 4.252 1.967 9.777 -0.1955 -0.0921 0.0583 56461TIP3 H179446 4.208 2.050 9.761 0.0860 -0.1671 -1.1388 56461TIP3 H279447 4.185 1.901 9.757 -1.0152 -0.2008 2.6885 56462TIP3 OH279448 4.054 8.719 10.438 -0.2009 0.3992 0.0340 56462TIP3 H179449 4.142 8.756 10.449 -0.8399 1.7015 1.1333 56462TIP3 H279450 4.056 8.637 10.487 0.7686 -0.2652 -1.0681 56463TIP3 OH279451 2.354 8.512 13.737 0.1047 -0.7456 -0.6218 56463TIP3 H179452 2.321 8.492 13.650 -2.8793 -1.5173 0.5763 56463TIP3 H279453 2.356 8.428 13.782 -2.8271 0.0998 1.3707 56464TIP3 OH279454 1.940 4.532 14.970 -0.3487 -0.0105 0.6804 56464TIP3 H179455 1.874 4.589 14.929 0.0806 -0.3301 -0.5170 56464TIP3 H279456 1.904 4.512 15.056 -2.3839 -1.0751 -0.3201 56465TIP3 OH279457 7.286 6.169 13.856 -0.2622 -0.5644 0.1593 56465TIP3 H179458 7.192 6.187 13.867 -0.6024 -2.1792 0.0261 56465TIP3 H279459 7.293 6.129 13.769 0.6289 -0.0922 -0.0040 56466TIP3 OH279460 10.828 2.036 8.217 -0.7247 0.4241 -0.2724 56466TIP3 H179461 10.864 2.061 8.302 -0.2651 -1.0436 -0.0100 56466TIP3 H279462 10.900 1.990 8.173 -1.8309 -1.4396 -0.2494 56467TIP3 OH279463 10.242 4.311 9.277 -0.4061 0.3025 0.8025 56467TIP3 H179464 10.216 4.368 9.205 -0.3752 1.9053 2.0064 56467TIP3 H279465 10.304 4.363 9.328 0.1894 -1.0855 1.5591 56468TIP3 OH279466 7.505 4.362 10.468 -0.0141 -0.5523 0.0739 56468TIP3 H179467 7.515 4.341 10.376 -1.2002 -0.5267 -0.0695 56468TIP3 H279468 7.413 4.388 10.478 0.4661 0.9839 0.9429 56469TIP3 OH279469 0.153 4.299 13.781 -0.3378 -0.2124 -0.3912 56469TIP3 H179470 0.093 4.365 13.817 1.4237 1.2703 -0.0040 56469TIP3 H279471 0.227 4.299 13.841 0.7224 -0.9112 -1.6495 56470TIP3 OH279472 2.555 5.134 8.578 -0.1716 -0.4683 -0.0287 56470TIP3 H179473 2.641 5.104 8.610 1.8227 2.6022 -1.9546 56470TIP3 H279474 2.558 5.120 8.484 -1.7693 -0.1659 -0.1531 56471TIP3 OH279475 7.002 6.232 8.181 -0.0196 -0.3454 0.0246 56471TIP3 H179476 6.985 6.257 8.272 -0.3096 2.3317 -0.6770 56471TIP3 H279477 7.047 6.148 8.187 -0.7075 -0.6046 2.5865 56472TIP3 OH279478 0.508 3.532 9.602 -0.6632 0.3960 -0.1313 56472TIP3 H179479 0.536 3.493 9.685 0.3459 -1.9086 -1.4395 56472TIP3 H279480 0.544 3.620 9.604 1.2664 -0.3471 0.9823 56473TIP3 OH279481 7.265 3.308 8.587 -0.0209 0.6387 -0.2744 56473TIP3 H179482 7.177 3.276 8.608 -0.2481 1.6200 0.3412 56473TIP3 H279483 7.322 3.266 8.651 -0.3266 1.4590 0.5657 56474TIP3 OH279484 9.449 10.054 15.055 0.5301 -0.3938 -0.1086 56474TIP3 H179485 9.408 9.995 14.992 0.8404 0.8953 -1.5934 56474TIP3 H279486 9.526 10.007 15.087 0.2656 -1.1418 -0.5566 56475TIP3 OH279487 7.840 2.984 9.604 -0.4977 0.2113 0.2536 56475TIP3 H179488 7.761 2.936 9.581 0.2299 -1.2418 0.6620 56475TIP3 H279489 7.861 2.955 9.693 0.2848 0.8590 0.2953 56476TIP3 OH279490 0.224 8.485 7.655 -0.2732 -0.2834 0.1637 56476TIP3 H179491 0.162 8.413 7.641 -2.2402 1.3967 -0.0720 56476TIP3 H279492 0.177 8.564 7.629 2.2472 1.0223 -0.7612 56477TIP3 OH279493 11.140 4.710 13.009 0.3200 -0.5778 0.2777 56477TIP3 H179494 11.056 4.752 12.990 0.1483 -0.0742 2.0294 56477TIP3 H279495 11.118 4.634 13.063 1.0356 -0.0058 1.3979 56478TIP3 OH279496 3.982 3.373 12.929 -0.5539 0.0688 0.1680 56478TIP3 H179497 3.990 3.446 12.991 0.8470 2.3186 -2.4380 56478TIP3 H279498 4.064 3.324 12.937 -0.8836 -0.3856 0.8873 56479TIP3 OH279499 9.940 2.420 12.221 0.1053 -0.1627 -0.4847 56479TIP3 H179500 9.882 2.427 12.145 1.3662 -1.4400 -1.6114 56479TIP3 H279501 9.993 2.500 12.218 -1.2658 0.8163 0.3209 56480TIP3 OH279502 0.827 1.474 10.050 0.5160 0.3699 -0.4438 56480TIP3 H179503 0.811 1.554 10.000 2.3546 0.1002 -1.5650 56480TIP3 H279504 0.914 1.446 10.023 0.0865 -1.8061 0.2331 56481TIP3 OH279505 0.603 9.604 13.086 -0.1850 -0.3177 -0.1060 56481TIP3 H179506 0.654 9.548 13.027 0.0124 -0.5486 0.2791 56481TIP3 H279507 0.631 9.578 13.174 1.7960 2.0791 0.0964 56482TIP3 OH279508 6.943 2.159 12.185 0.0305 0.2691 0.3139 56482TIP3 H179509 7.010 2.173 12.251 -0.4598 0.6497 0.7391 56482TIP3 H279510 6.971 2.080 12.139 0.1207 -0.2922 1.3065 56483TIP3 OH279511 9.740 9.836 7.515 -0.4263 -0.2648 0.5397 56483TIP3 H179512 9.772 9.881 7.437 -1.4111 -1.3213 -0.5191 56483TIP3 H279513 9.795 9.868 7.587 2.1473 -1.0768 -0.9597 56484TIP3 OH279514 3.225 7.585 10.676 0.0263 0.3051 0.2734 56484TIP3 H179515 3.316 7.607 10.657 -0.2737 0.6697 -0.8495 56484TIP3 H279516 3.202 7.520 10.610 -1.0487 1.5644 -0.6582 56485TIP3 OH279517 8.594 4.195 15.251 -0.0339 0.2998 -0.3279 56485TIP3 H179518 8.625 4.141 15.178 0.5971 0.4034 -0.1482 56485TIP3 H279519 8.669 4.252 15.271 -0.2494 0.3656 0.3048 56486TIP3 OH279520 7.883 9.090 13.511 -0.1191 0.3183 -0.4748 56486TIP3 H179521 7.863 9.018 13.571 1.6985 -0.5016 -0.7760 56486TIP3 H279522 7.830 9.163 13.543 2.4596 0.7025 3.7501 56487TIP3 OH279523 5.223 0.232 11.503 -0.1235 0.3103 0.9009 56487TIP3 H179524 5.192 0.291 11.571 -0.1195 2.4912 -0.8481 56487TIP3 H279525 5.270 0.288 11.442 -1.9508 -1.0556 -2.0352 56488TIP3 OH279526 7.973 8.288 10.804 -0.7772 0.0912 -0.1470 56488TIP3 H179527 8.026 8.234 10.862 -1.8678 0.4835 1.2755 56488TIP3 H279528 8.032 8.355 10.771 -0.0125 -0.4666 0.0813 56489TIP3 OH279529 7.492 8.175 10.703 -0.2135 0.1680 -0.8600 56489TIP3 H179530 7.424 8.110 10.686 1.6636 -1.5425 -2.4663 56489TIP3 H279531 7.574 8.126 10.693 1.2812 2.5270 -0.8746 56490TIP3 OH279532 11.495 0.112 10.747 -0.0724 -0.1069 0.1558 56490TIP3 H179533 11.552 0.134 10.821 0.1791 -0.5477 0.0951 56490TIP3 H279534 11.546 0.049 10.696 -1.1317 -1.5552 0.8233 56491TIP3 OH279535 8.944 0.111 7.643 0.1431 0.8733 -0.1532 56491TIP3 H179536 8.930 0.179 7.709 3.6526 0.3668 1.3343 56491TIP3 H279537 9.029 0.131 7.605 0.3949 -1.5574 -1.0822 56492TIP3 OH279538 10.394 2.089 8.096 -1.0349 -0.5661 0.6621 56492TIP3 H179539 10.417 2.166 8.148 0.5432 1.4932 -2.6711 56492TIP3 H279540 10.478 2.049 8.073 -0.7656 2.1034 -4.7820 56493TIP3 OH279541 7.368 5.214 8.267 0.2871 -0.4091 0.4244 56493TIP3 H179542 7.453 5.218 8.310 -0.1799 0.0075 1.3341 56493TIP3 H279543 7.383 5.254 8.181 0.5549 1.6283 1.3566 56494TIP3 OH279544 0.054 4.174 9.585 0.3245 0.3061 0.4399 56494TIP3 H179545 -0.006 4.215 9.648 -0.2044 -0.3163 0.3438 56494TIP3 H279546 0.142 4.194 9.619 0.0956 1.7693 0.2378 56495TIP3 OH279547 1.352 0.110 7.784 0.1837 -0.5622 0.2078 56495TIP3 H179548 1.261 0.124 7.759 0.3891 -0.1238 -0.3224 56495TIP3 H279549 1.353 0.121 7.880 -0.0338 1.1003 0.0443 56496TIP3 OH279550 9.980 11.069 14.417 0.3480 -0.6842 -0.1598 56496TIP3 H179551 10.011 11.154 14.450 -0.6026 -0.1959 -0.5044 56496TIP3 H279552 9.891 11.085 14.388 0.2054 -1.7776 -0.3749 56497TIP3 OH279553 2.863 9.659 11.490 -0.4027 0.0927 -0.3871 56497TIP3 H179554 2.798 9.604 11.447 0.7353 -1.2287 -0.4880 56497TIP3 H279555 2.853 9.745 11.449 -2.2248 -0.0088 -0.2243 56498TIP3 OH279556 7.275 6.577 14.905 -0.1529 -0.1904 0.3707 56498TIP3 H179557 7.317 6.629 14.973 0.7431 -1.7779 1.1053 56498TIP3 H279558 7.344 6.518 14.874 -0.8964 -0.3903 -0.9977 56499TIP3 OH279559 3.099 8.654 13.774 0.0910 0.0819 0.3480 56499TIP3 H179560 3.110 8.727 13.713 -1.0983 0.1702 0.2193 56499TIP3 H279561 3.090 8.696 13.860 -0.5214 0.0937 0.2829 56500TIP3 OH279562 9.495 6.259 14.697 -0.0187 -0.0335 -0.3020 56500TIP3 H179563 9.467 6.216 14.777 -1.0760 1.6103 0.2688 56500TIP3 H279564 9.497 6.190 14.631 -3.7014 -0.6787 0.0441 56501TIP3 OH279565 9.224 5.040 13.367 -0.1985 -0.2772 0.7582 56501TIP3 H179566 9.316 5.013 13.357 0.1598 -0.0346 2.8842 56501TIP3 H279567 9.193 5.051 13.277 1.8062 -0.4970 -0.0306 56502TIP3 OH279568 10.437 9.293 7.822 0.1097 -0.1733 0.2253 56502TIP3 H179569 10.425 9.380 7.783 0.6529 -0.6275 -0.9782 56502TIP3 H279570 10.396 9.233 7.760 -1.3062 -0.7149 1.5952 56503TIP3 OH279571 8.332 3.493 9.939 -0.8029 0.6472 -0.6995 56503TIP3 H179572 8.270 3.422 9.957 0.0158 -0.0132 -0.3895 56503TIP3 H279573 8.300 3.567 9.990 -0.0768 -0.3718 1.3576 56504TIP3 OH279574 0.583 5.086 9.503 -0.4076 0.5809 0.2772 56504TIP3 H179575 0.598 5.124 9.590 1.3514 -1.5540 0.9941 56504TIP3 H279576 0.608 5.155 9.442 0.4470 1.3869 1.4918 56505TIP3 OH279577 8.348 9.331 9.123 -0.3180 -0.0787 -0.2773 56505TIP3 H179578 8.425 9.285 9.157 -1.8953 0.8002 5.8347 56505TIP3 H279579 8.383 9.408 9.080 2.2625 -0.7372 0.4616 56506TIP3 OH279580 10.308 7.264 13.255 0.3015 -0.3170 0.3008 56506TIP3 H179581 10.398 7.292 13.273 -0.1234 1.3639 0.0393 56506TIP3 H279582 10.281 7.317 13.180 -0.1987 -2.3897 -1.0725 56507TIP3 OH279583 7.442 3.461 10.063 0.9521 -0.2369 0.2198 56507TIP3 H179584 7.468 3.372 10.040 1.1722 -0.3796 0.9983 56507TIP3 H279585 7.468 3.514 9.988 -0.0717 -0.9645 -0.6950 56508TIP3 OH279586 0.496 8.770 9.789 0.0348 -0.2555 0.2865 56508TIP3 H179587 0.520 8.813 9.706 0.5473 -1.8130 -0.4196 56508TIP3 H279588 0.535 8.826 9.856 2.5301 -0.6725 -0.6788 56509TIP3 OH279589 10.317 1.972 13.550 -0.4583 0.4896 0.2383 56509TIP3 H179590 10.320 1.918 13.472 1.2552 2.2633 -1.0221 56509TIP3 H279591 10.241 2.029 13.538 1.2594 2.6230 -1.6043 56510TIP3 OH279592 11.084 3.602 14.346 0.0533 -0.6148 0.3875 56510TIP3 H179593 11.172 3.569 14.329 -0.0189 -0.9189 0.5907 56510TIP3 H279594 11.029 3.523 14.347 -0.0364 -0.5508 1.4080 56511TIP3 OH279595 9.418 5.760 11.371 -0.4240 0.2990 -0.3439 56511TIP3 H179596 9.398 5.826 11.304 -0.1719 1.9150 1.1272 56511TIP3 H279597 9.509 5.737 11.355 0.5197 2.7699 1.1235 56512TIP3 OH279598 1.912 1.423 11.770 0.4522 0.5323 -0.2875 56512TIP3 H179599 1.926 1.332 11.746 0.7757 0.3643 0.4997 56512TIP3 H279600 1.981 1.471 11.724 -0.2122 0.4976 -1.3533 56513TIP3 OH279601 8.872 6.566 8.338 -0.0544 -0.0350 -0.4694 56513TIP3 H179602 8.876 6.471 8.337 0.2717 -0.0913 1.7549 56513TIP3 H279603 8.809 6.588 8.269 0.0056 -1.8145 -1.1552 56514TIP3 OH279604 2.013 1.763 10.403 -0.5321 0.4456 -0.2540 56514TIP3 H179605 2.039 1.680 10.442 0.0759 0.5055 -0.5079 56514TIP3 H279606 1.927 1.782 10.440 -0.6541 -0.2703 -0.1612 56515TIP3 OH279607 7.929 0.307 9.292 -0.0683 0.3378 -0.2215 56515TIP3 H179608 7.905 0.216 9.278 -2.2940 0.4465 2.1750 56515TIP3 H279609 7.889 0.354 9.219 -0.6852 -0.3775 -0.3509 56516TIP3 OH279610 9.508 3.685 10.989 0.7079 0.3434 -0.2116 56516TIP3 H179611 9.439 3.734 10.944 0.7032 2.0653 1.5219 56516TIP3 H279612 9.474 3.596 10.997 -0.2680 0.5770 -1.4526 56517TIP3 OH279613 1.394 11.494 11.149 -0.4026 0.2182 0.8168 56517TIP3 H179614 1.440 11.411 11.131 -0.5969 0.4651 -1.0140 56517TIP3 H279615 1.304 11.477 11.123 -0.0110 1.6185 -1.8098 56518TIP3 OH279616 5.848 2.032 7.946 -1.0740 -0.2132 0.3499 56518TIP3 H179617 5.825 1.989 7.864 0.5710 -0.4372 -0.0378 56518TIP3 H279618 5.898 1.967 7.994 1.0775 1.0276 -0.0630 56519TIP3 OH279619 7.391 9.855 14.327 -0.2875 0.6249 -0.3586 56519TIP3 H179620 7.344 9.773 14.310 -0.6398 0.6069 0.6189 56519TIP3 H279621 7.470 9.848 14.273 -0.8156 0.1083 -1.0816 56520TIP3 OH279622 6.906 3.845 13.294 -0.3077 -0.1690 0.0825 56520TIP3 H179623 6.985 3.797 13.319 -1.6520 -2.3358 0.3991 56520TIP3 H279624 6.939 3.922 13.247 2.0167 -0.0871 1.6669 56521TIP3 OH279625 4.693 7.855 11.486 -0.0575 0.3019 0.0650 56521TIP3 H179626 4.778 7.889 11.516 0.7862 -1.6051 -0.0014 56521TIP3 H279627 4.687 7.768 11.525 -1.2468 -0.2352 -1.2184 56522TIP3 OH279628 7.061 8.670 10.946 -0.1019 -0.4989 -0.5867 56522TIP3 H179629 7.086 8.758 10.918 0.6349 -0.1327 1.1144 56522TIP3 H279630 7.056 8.619 10.865 2.2026 0.4260 -1.3833 56523TIP3 OH279631 7.327 0.668 11.029 0.2139 -0.0915 -0.0088 56523TIP3 H179632 7.282 0.711 10.957 -0.6453 -0.1439 0.4850 56523TIP3 H279633 7.391 0.611 10.987 -0.6022 -0.4843 -0.7483 56524TIP3 OH279634 3.795 6.124 14.838 -0.1118 -0.5924 0.0107 56524TIP3 H179635 3.708 6.131 14.800 -0.0175 -0.6409 -0.2182 56524TIP3 H279636 3.801 6.033 14.868 -0.7377 -0.1671 1.5055 56525TIP3 OH279637 2.872 8.995 9.498 0.2083 -0.0604 -0.6319 56525TIP3 H179638 2.888 9.025 9.588 -1.8762 -0.6734 -0.0063 56525TIP3 H279639 2.959 8.973 9.464 0.8969 -1.8485 1.9694 56526TIP3 OH279640 8.791 5.050 13.675 0.0744 0.3868 0.6160 56526TIP3 H179641 8.731 5.021 13.607 0.0268 0.6428 0.5479 56526TIP3 H279642 8.758 5.010 13.756 0.7901 -0.8697 0.3261 56527TIP3 OH279643 0.893 4.862 12.007 -0.1080 -0.0017 0.2772 56527TIP3 H179644 0.818 4.893 11.956 -0.7222 -0.5506 0.8356 56527TIP3 H279645 0.966 4.918 11.978 -1.0094 1.4472 0.6881 56528TIP3 OH279646 5.129 7.542 8.537 0.3526 0.5191 -0.2018 56528TIP3 H179647 5.065 7.613 8.526 1.6231 2.0755 1.8150 56528TIP3 H279648 5.174 7.537 8.453 -1.7294 0.0151 -1.3658 56529TIP3 OH279649 6.896 9.909 7.729 -0.1558 -0.0717 0.1885 56529TIP3 H179650 6.939 9.890 7.812 0.7858 -0.2135 -0.3218 56529TIP3 H279651 6.813 9.863 7.734 -0.2857 0.2387 1.2094 56530TIP3 OH279652 7.596 3.765 13.009 0.2229 -0.1528 0.3043 56530TIP3 H179653 7.643 3.837 12.967 -1.5125 0.6430 -0.3593 56530TIP3 H279654 7.558 3.716 12.936 0.7662 -1.3303 0.7873 56531TIP3 OH279655 7.367 0.112 12.336 1.0940 0.0448 -0.1754 56531TIP3 H179656 7.339 0.196 12.299 -1.3478 0.0656 1.4511 56531TIP3 H279657 7.407 0.065 12.262 -0.2573 1.4609 -1.9059 56532TIP3 OH279658 0.793 5.207 13.079 -0.7885 -0.7076 0.4683 56532TIP3 H179659 0.836 5.234 13.161 0.2288 1.6815 -0.7382 56532TIP3 H279660 0.865 5.187 13.020 -1.2924 1.5129 -1.0192 56533TIP3 OH279661 1.389 4.875 9.710 0.2074 -0.7509 -0.1608 56533TIP3 H179662 1.386 4.785 9.743 -1.9129 -1.0772 -1.0470 56533TIP3 H279663 1.312 4.917 9.748 -0.8787 -0.4094 -2.5650 56534TIP3 OH279664 9.916 8.704 8.681 0.0817 -0.1393 0.6340 56534TIP3 H179665 9.830 8.680 8.648 0.3648 -1.4328 0.7749 56534TIP3 H279666 9.953 8.621 8.713 2.0564 0.0263 -0.9950 56535TIP3 OH279667 10.984 11.214 9.568 -0.3376 -0.2576 0.4871 56535TIP3 H179668 11.008 11.126 9.537 -0.8315 -0.6531 1.2149 56535TIP3 H279669 10.888 11.214 9.567 -0.3457 0.0121 1.2253 56536TIP3 OH279670 1.317 5.607 9.182 0.1335 -0.3708 0.8750 56536TIP3 H179671 1.366 5.643 9.109 1.3282 -2.6836 0.4636 56536TIP3 H279672 1.297 5.683 9.237 0.2109 1.2546 -1.2163 56537TIP3 OH279673 4.636 3.900 10.320 -0.1559 -0.1640 0.3313 56537TIP3 H179674 4.664 3.880 10.409 -0.3563 -0.0574 0.4197 56537TIP3 H279675 4.601 3.989 10.325 1.4293 0.5292 -0.2125 56538TIP3 OH279676 10.374 3.287 9.412 -0.5690 -0.2934 -0.0381 56538TIP3 H179677 10.343 3.242 9.491 1.2344 0.0125 0.9022 56538TIP3 H279678 10.425 3.221 9.366 2.5622 0.7849 1.6299 56539TIP3 OH279679 2.039 2.110 12.762 -0.6626 -0.2451 0.2391 56539TIP3 H179680 1.989 2.140 12.838 0.2262 -0.7615 1.0472 56539TIP3 H279681 1.973 2.076 12.702 -1.2808 -1.3700 1.4918 56540TIP3 OH279682 4.261 3.666 7.839 -0.5001 -0.1487 0.0705 56540TIP3 H179683 4.210 3.587 7.857 -0.5759 -0.2829 -0.6908 56540TIP3 H279684 4.342 3.654 7.888 -0.2648 -0.9825 -0.5004 56541TIP3 OH279685 6.161 1.718 13.723 -0.4431 0.1062 0.2128 56541TIP3 H179686 6.082 1.749 13.768 -0.0783 1.4887 -0.0522 56541TIP3 H279687 6.168 1.774 13.646 2.3285 2.0227 1.6721 56542TIP3 OH279688 11.311 8.308 12.490 -0.2336 -0.1468 0.3104 56542TIP3 H179689 11.220 8.323 12.465 0.1067 1.0140 -0.2810 56542TIP3 H279690 11.355 8.286 12.408 -0.3743 -3.0337 0.8873 56543TIP3 OH279691 5.323 1.405 9.448 0.1347 -0.2558 -0.4783 56543TIP3 H179692 5.363 1.343 9.510 0.2003 -0.3165 -0.5807 56543TIP3 H279693 5.392 1.423 9.384 0.0638 -0.1987 -0.5387 56544TIP3 OH279694 8.495 11.528 14.797 0.2762 -0.1295 0.2267 56544TIP3 H179695 8.487 11.451 14.854 -1.1147 -0.7975 -0.7918 56544TIP3 H279696 8.579 11.566 14.820 0.1022 -0.7923 2.1869 56545TIP3 OH279697 8.450 11.550 12.699 -0.0472 0.1744 0.5607 56545TIP3 H179698 8.401 11.596 12.631 -0.1901 2.2475 1.9813 56545TIP3 H279699 8.385 11.495 12.743 -0.1504 -0.4251 -0.3047 56546TIP3 OH279700 6.937 7.398 12.769 0.3119 -0.8142 -0.3337 56546TIP3 H179701 6.948 7.303 12.778 -1.7574 -1.1970 -1.2081 56546TIP3 H279702 6.905 7.426 12.855 0.4721 -0.9790 -0.2189 56547TIP3 OH279703 8.584 3.333 13.001 -0.2213 -0.3942 -0.2517 56547TIP3 H179704 8.616 3.249 13.033 -0.2659 -0.4287 -0.3006 56547TIP3 H279705 8.555 3.379 13.081 -0.8328 -0.6922 -0.3000 56548TIP3 OH279706 5.564 8.159 7.495 -0.0966 -0.2700 -0.1859 56548TIP3 H179707 5.512 8.110 7.558 -0.5637 -2.0336 -1.8490 56548TIP3 H279708 5.582 8.242 7.538 -1.1502 -1.0471 1.8863 56549TIP3 OH279709 11.348 6.424 8.242 -0.1343 -0.5602 -0.3343 56549TIP3 H179710 11.407 6.498 8.226 -0.3635 -0.1255 0.7184 56549TIP3 H279711 11.260 6.460 8.228 -0.2799 -0.4492 0.7630 56550TIP3 OH279712 7.007 10.826 13.296 -0.4252 -0.3093 -0.9627 56550TIP3 H179713 7.083 10.800 13.348 -1.4581 1.9279 1.8881 56550TIP3 H279714 7.045 10.867 13.218 1.3628 0.6434 0.3233 56551TIP3 OH279715 7.220 4.678 14.165 0.0133 0.1259 -0.4537 56551TIP3 H179716 7.137 4.689 14.118 -0.7017 3.0019 1.1983 56551TIP3 H279717 7.287 4.691 14.099 -0.9366 1.5854 -1.1790 56552TIP3 OH279718 10.788 1.548 14.811 0.0279 0.0448 0.6136 56552TIP3 H179719 10.796 1.636 14.847 1.2781 0.0282 0.4443 56552TIP3 H279720 10.736 1.500 14.875 0.3968 0.5865 1.3374 56553TIP3 OH279721 9.251 2.984 11.021 0.4413 -0.3416 -0.1469 56553TIP3 H179722 9.287 2.956 10.937 1.6292 -0.2752 0.3205 56553TIP3 H279723 9.162 2.948 11.023 0.1209 0.2999 -1.7453 56554TIP3 OH279724 0.470 11.063 10.531 -0.3763 0.1473 -0.6571 56554TIP3 H179725 0.549 11.030 10.489 -0.8529 -0.6437 -0.9611 56554TIP3 H279726 0.498 11.086 10.620 -0.0481 -1.3177 -0.3442 56555TIP3 OH279727 0.684 1.493 11.932 0.1767 -0.4681 -0.4742 56555TIP3 H179728 0.597 1.454 11.935 0.9624 -2.3958 -1.2429 56555TIP3 H279729 0.684 1.556 12.004 -2.0323 0.0542 -0.8462 56556TIP3 OH279730 1.884 8.237 9.276 0.0842 0.3014 0.3847 56556TIP3 H179731 1.871 8.308 9.338 -1.5772 -1.1195 1.7798 56556TIP3 H279732 1.950 8.181 9.315 0.3841 0.3447 -0.0459 56557TIP3 OH279733 10.394 0.090 12.457 -0.1934 0.1935 -0.0096 56557TIP3 H179734 10.394 0.023 12.525 -0.0169 -0.8705 -1.0405 56557TIP3 H279735 10.470 0.145 12.477 -0.0868 -0.1691 0.5879 56558TIP3 OH279736 0.766 3.861 11.629 0.4769 -0.5204 -0.0252 56558TIP3 H179737 0.725 3.812 11.701 0.7796 -1.8687 -0.7348 56558TIP3 H279738 0.858 3.868 11.654 0.5006 -0.6147 -0.0867 56559TIP3 OH279739 9.846 3.911 15.479 -0.4314 -0.2153 -0.7791 56559TIP3 H179740 9.827 3.855 15.404 -0.4972 2.1897 -2.7089 56559TIP3 H279741 9.929 3.880 15.513 0.4953 -0.3172 -2.9892 56560TIP3 OH279742 8.615 9.218 9.134 0.7891 -0.9480 -0.3146 56560TIP3 H179743 8.688 9.269 9.101 0.6999 -0.9105 -0.4546 56560TIP3 H279744 8.636 9.127 9.112 2.1821 -1.3041 2.1648 56561TIP3 OH279745 11.123 3.724 7.881 -1.0017 -0.2227 0.0915 56561TIP3 H179746 11.218 3.732 7.886 -0.9368 -0.5548 -0.5674 56561TIP3 H279747 11.108 3.640 7.839 -1.6223 -1.2122 2.1625 56562TIP3 OH279748 7.485 1.494 10.784 -0.6735 0.1847 -0.3154 56562TIP3 H179749 7.503 1.491 10.878 -0.2770 -0.7803 -0.4066 56562TIP3 H279750 7.571 1.504 10.744 -0.5926 -1.4961 -0.6419 56563TIP3 OH279751 10.818 0.852 10.995 0.3433 -0.6088 -0.1054 56563TIP3 H179752 10.727 0.868 11.021 -0.0417 -1.1490 -1.0486 56563TIP3 H279753 10.823 0.758 10.982 0.4237 -0.3691 -2.1598 56564TIP3 OH279754 9.229 2.318 9.210 0.0338 0.8468 -0.5590 56564TIP3 H179755 9.160 2.279 9.156 1.0180 1.2059 -2.1527 56564TIP3 H279756 9.297 2.343 9.147 1.9789 -0.1922 1.0192 56565TIP3 OH279757 10.216 1.109 12.602 -0.8986 0.4616 -0.3519 56565TIP3 H179758 10.203 1.016 12.618 -1.6012 0.8570 1.8716 56565TIP3 H279759 10.311 1.121 12.608 -0.8828 0.0310 0.4654 56566TIP3 OH279760 4.049 6.622 10.732 0.4732 -0.3337 0.5357 56566TIP3 H179761 4.082 6.542 10.690 -0.1252 -0.8547 1.0419 56566TIP3 H279762 4.080 6.693 10.676 0.5028 -0.9593 -0.2577 56567TIP3 OH279763 0.096 0.398 9.174 0.4404 0.0650 -0.0925 56567TIP3 H179764 0.047 0.354 9.105 -0.7833 1.1307 0.0673 56567TIP3 H279765 0.117 0.484 9.137 -0.8559 0.9281 1.0950 56568TIP3 OH279766 0.042 1.519 10.339 0.0635 0.3208 0.1017 56568TIP3 H179767 -0.035 1.530 10.284 -0.2171 2.6655 0.8593 56568TIP3 H279768 0.065 1.426 10.330 -1.6441 0.0127 -1.6802 56569TIP3 OH279769 6.984 1.186 10.269 -0.3874 -0.0262 -0.2234 56569TIP3 H179770 6.973 1.211 10.361 -1.0199 0.2798 -0.3806 56569TIP3 H279771 6.906 1.219 10.226 0.2541 0.4819 -1.0184 56570TIP3 OH279772 7.664 1.714 8.353 -0.0187 0.4310 -0.2983 56570TIP3 H179773 7.583 1.692 8.306 -0.0732 2.2212 -1.1259 56570TIP3 H279774 7.635 1.767 8.427 0.3409 0.3386 -0.0871 56571TIP3 OH279775 2.832 2.409 11.553 0.0262 -0.7410 0.1039 56571TIP3 H179776 2.918 2.443 11.578 -0.0783 0.3795 -0.9696 56571TIP3 H279777 2.851 2.329 11.504 0.5498 0.1581 -1.2038 56572TIP3 OH279778 9.940 3.477 11.811 0.0041 -0.4240 0.5237 56572TIP3 H179779 10.004 3.473 11.882 1.0665 -0.5080 -0.4036 56572TIP3 H279780 9.993 3.484 11.732 -1.1757 0.8866 -0.1927 56573TIP3 OH279781 8.718 1.234 8.758 0.3154 0.5537 -0.0373 56573TIP3 H179782 8.741 1.247 8.850 0.4208 1.7573 -0.2135 56573TIP3 H279783 8.625 1.256 8.753 0.3487 0.6444 -0.2474 56574TIP3 OH279784 10.621 5.116 10.940 0.0639 -0.0981 -0.3915 56574TIP3 H179785 10.594 5.174 10.869 -1.3142 -0.9102 -0.5522 56574TIP3 H279786 10.577 5.150 11.018 0.1248 -0.2885 -0.2706 56575TIP3 OH279787 9.982 2.326 9.558 -0.3922 0.2202 0.0833 56575TIP3 H179788 9.908 2.365 9.605 1.2205 1.6078 1.5964 56575TIP3 H279789 10.003 2.389 9.489 -0.9668 -0.4686 -0.7467 56576TIP3 OH279790 10.850 0.133 12.711 -0.0628 -0.0098 0.0102 56576TIP3 H179791 10.907 0.163 12.640 0.1718 -0.3845 0.0377 56576TIP3 H279792 10.838 0.210 12.766 0.4327 0.0727 0.0118 56577TIP3 OH279793 4.134 6.730 10.503 0.3264 -0.0259 -0.3836 56577TIP3 H179794 4.222 6.711 10.535 0.7366 1.1994 -0.7455 56577TIP3 H279795 4.148 6.776 10.420 -0.6620 0.0261 -0.5347 56578TIP3 OH279796 11.326 9.814 10.562 0.2447 0.0235 0.3018 56578TIP3 H179797 11.278 9.786 10.484 -0.5531 -2.9209 1.6733 56578TIP3 H279798 11.272 9.882 10.601 -0.9653 -0.6445 -0.1394 56579TIP3 OH279799 7.912 8.040 12.830 0.2768 0.6292 0.2023 56579TIP3 H179800 7.905 8.041 12.735 0.3953 -2.0133 0.0846 56579TIP3 H279801 7.845 8.102 12.859 0.0236 1.2601 -1.5836 56580TIP3 OH279802 3.877 5.364 8.581 -0.0086 0.6805 0.1930 56580TIP3 H179803 3.955 5.419 8.574 0.0043 0.7655 0.9175 56580TIP3 H279804 3.909 5.279 8.608 -0.2459 0.9835 1.4775 56581TIP3 OH279805 3.324 2.202 13.992 -0.1481 -0.3189 0.4754 56581TIP3 H179806 3.331 2.284 14.042 1.9548 0.1594 -0.4965 56581TIP3 H279807 3.323 2.230 13.901 1.0379 -1.3850 0.1114 56582TIP3 OH279808 2.932 3.763 13.088 0.3067 -0.1689 0.0716 56582TIP3 H179809 2.847 3.726 13.063 0.9814 -0.7917 -1.4244 56582TIP3 H279810 2.929 3.853 13.055 0.3003 -0.2615 -0.1866 56583TIP3 OH279811 3.330 3.025 8.243 0.2583 0.4115 0.3292 56583TIP3 H179812 3.238 3.006 8.256 0.5870 -0.2758 1.8187 56583TIP3 H279813 3.348 3.100 8.299 0.3349 1.4037 -0.9656 56584TIP3 OH279814 4.502 9.597 8.780 -0.1768 0.1538 0.1160 56584TIP3 H179815 4.521 9.678 8.828 1.9536 0.3179 -0.8790 56584TIP3 H279816 4.551 9.530 8.827 -0.6767 -0.2798 0.0258 56585TIP3 OH279817 10.542 6.811 8.652 0.4392 1.0635 -0.2656 56585TIP3 H179818 10.575 6.745 8.713 0.5781 1.8983 0.5657 56585TIP3 H279819 10.457 6.836 8.687 0.0734 0.8429 -0.9633 56586TIP3 OH279820 3.451 11.063 9.773 -0.7195 0.4489 0.2659 56586TIP3 H179821 3.515 11.111 9.826 0.1748 1.8698 -1.9367 56586TIP3 H279822 3.379 11.124 9.761 -0.1234 0.8333 -1.5574 56587TIP3 OH279823 1.385 1.952 12.778 0.1891 0.5970 0.3139 56587TIP3 H179824 1.358 1.992 12.696 1.3685 1.8521 0.4960 56587TIP3 H279825 1.463 1.901 12.755 0.9695 1.5537 0.7478 56588TIP3 OH279826 5.232 8.974 9.233 -0.1137 0.1542 0.0808 56588TIP3 H179827 5.297 9.040 9.207 -0.5427 0.1752 -0.9994 56588TIP3 H279828 5.159 8.988 9.173 -0.3304 -1.1119 0.0286 56589TIP3 OH279829 3.778 8.620 13.709 -0.3518 -0.1917 0.0619 56589TIP3 H179830 3.791 8.707 13.670 0.8031 -0.5233 -0.3242 56589TIP3 H279831 3.863 8.578 13.702 -1.1335 -1.7284 -0.6297 56590TIP3 OH279832 7.342 0.913 11.170 -0.4553 0.2799 -0.1103 56590TIP3 H179833 7.346 0.856 11.093 -0.2984 -0.4720 0.4471 56590TIP3 H279834 7.272 0.876 11.224 -1.1709 1.3305 -0.2930 56591TIP3 OH279835 2.867 11.382 11.985 -0.3124 -0.3243 0.4134 56591TIP3 H179836 2.841 11.470 12.011 -2.0002 -0.7010 0.1581 56591TIP3 H279837 2.844 11.376 11.893 1.9749 -0.2924 -0.2112 56592TIP3 OH279838 9.189 0.413 8.252 -0.5775 0.3792 0.4500 56592TIP3 H179839 9.130 0.479 8.288 0.1757 -0.0792 2.6502 56592TIP3 H279840 9.276 0.443 8.278 0.2023 0.7423 -2.2373 56593TIP3 OH279841 10.226 5.664 15.166 -0.1959 0.2373 0.4438 56593TIP3 H179842 10.237 5.581 15.118 1.6307 0.4787 0.4034 56593TIP3 H279843 10.277 5.653 15.246 -0.7496 0.9700 0.9088 56594TIP3 OH279844 6.553 7.272 8.406 0.2637 -0.1745 0.1088 56594TIP3 H179845 6.555 7.361 8.441 1.1638 -0.5055 0.9120 56594TIP3 H279846 6.642 7.256 8.375 -0.0849 -0.5267 -0.7277 56595TIP3 OH279847 6.751 6.799 8.980 -0.3258 -0.1700 0.4842 56595TIP3 H179848 6.761 6.876 8.924 4.5476 -1.3504 -0.7240 56595TIP3 H279849 6.670 6.758 8.950 -0.1338 1.5222 -2.7874 56596TIP3 OH279850 10.517 2.964 8.390 -0.5068 0.3312 0.4583 56596TIP3 H179851 10.606 2.945 8.363 -0.8204 0.0471 -0.4019 56596TIP3 H279852 10.508 2.923 8.476 -0.4139 -1.3428 -0.2973 56597TIP3 OH279853 10.884 11.144 14.252 -0.2457 -0.3876 0.2912 56597TIP3 H179854 10.876 11.108 14.164 0.0928 1.4464 -0.5495 56597TIP3 H279855 10.801 11.189 14.267 -0.0290 -0.0930 0.6252 56598TIP3 OH279856 11.169 10.819 15.004 0.2911 -0.5049 -0.1112 56598TIP3 H179857 11.175 10.812 15.100 2.2522 -0.8237 -0.2200 56598TIP3 H279858 11.258 10.802 14.973 -0.6252 -2.1003 -2.1026 56599TIP3 OH279859 0.217 11.157 10.685 -0.3469 0.5403 0.4060 56599TIP3 H179860 0.199 11.185 10.596 -2.5409 -1.4384 0.1240 56599TIP3 H279861 0.188 11.230 10.740 -1.3617 0.7997 -0.4439 56600TIP3 OH279862 7.890 10.178 14.250 -0.3359 0.1024 0.1770 56600TIP3 H179863 7.809 10.128 14.249 -0.4935 0.2872 1.8229 56600TIP3 H279864 7.931 10.157 14.334 1.6343 -0.4440 -0.8511 56601TIP3 OH279865 10.896 9.159 9.438 0.0140 -0.1385 0.6551 56601TIP3 H179866 10.855 9.093 9.494 1.6156 0.7353 3.0195 56601TIP3 H279867 10.957 9.205 9.496 0.0882 2.4083 -1.2875 56602TIP3 OH279868 9.307 4.413 8.931 0.0201 0.2799 -0.0882 56602TIP3 H179869 9.265 4.344 8.981 2.1205 0.5021 2.1394 56602TIP3 H279870 9.317 4.376 8.843 1.6711 -2.5980 1.1732 56603TIP3 OH279871 6.317 8.739 14.619 0.0230 0.2447 0.3589 56603TIP3 H179872 6.228 8.750 14.651 -1.0336 -2.9816 -1.0466 56603TIP3 H279873 6.316 8.772 14.530 0.7763 1.7333 0.8535 56604TIP3 OH279874 6.638 8.911 14.231 0.1305 -0.0687 -0.2091 56604TIP3 H179875 6.614 8.845 14.167 -0.2130 1.1081 -1.3270 56604TIP3 H279876 6.555 8.934 14.273 0.2933 -0.5374 0.3890 56605TIP3 OH279877 9.174 1.197 13.957 -0.7762 0.2030 -0.2901 56605TIP3 H179878 9.118 1.155 14.023 -0.6586 1.6669 0.8046 56605TIP3 H279879 9.129 1.279 13.938 0.3944 0.8661 -0.2672 56606TIP3 OH279880 5.990 1.071 9.451 0.2158 -0.0992 0.3038 56606TIP3 H179881 5.971 1.046 9.541 1.7109 0.7715 0.8900 56606TIP3 H279882 6.034 1.156 9.457 -0.9567 0.6901 -1.3597 56607TIP3 OH279883 11.567 4.105 7.305 -0.0678 0.1825 0.1061 56607TIP3 H179884 11.481 4.128 7.271 0.0039 1.3197 0.6643 56607TIP3 H279885 11.588 4.174 7.368 1.9002 0.7872 -1.1127 56608TIP3 OH279886 5.060 3.255 14.513 0.5230 -0.2001 0.3452 56608TIP3 H179887 4.984 3.227 14.462 -0.1447 -1.0789 1.7405 56608TIP3 H279888 5.094 3.331 14.467 -1.9359 0.9651 0.2952 56609TIP3 OH279889 2.697 4.700 10.071 0.3192 0.1953 -0.4288 56609TIP3 H179890 2.615 4.669 10.032 0.6879 0.5610 -1.5223 56609TIP3 H279891 2.717 4.781 10.025 1.7879 -0.3809 -0.8381 56610TIP3 OH279892 4.607 1.994 9.375 -0.2136 -0.1270 -0.4805 56610TIP3 H179893 4.647 1.913 9.408 -1.3752 -1.2004 -1.6182 56610TIP3 H279894 4.542 2.017 9.441 0.1527 -0.0818 -0.1291 56611TIP3 OH279895 10.633 10.412 14.054 -0.2136 0.5033 0.4387 56611TIP3 H179896 10.597 10.380 13.971 2.2774 0.5993 -0.7464 56611TIP3 H279897 10.654 10.504 14.038 -0.7434 0.8403 1.5658 56612TIP3 OH279898 0.642 8.931 9.566 -0.0759 0.1350 -0.6436 56612TIP3 H179899 0.730 8.893 9.567 0.0359 0.2744 1.7914 56612TIP3 H279900 0.609 8.914 9.478 1.1025 -3.0020 -0.6223 56613TIP3 OH279901 4.438 8.442 11.996 -0.9577 0.0094 0.3270 56613TIP3 H179902 4.353 8.422 11.957 -0.6956 0.0603 -0.2750 56613TIP3 H279903 4.418 8.460 12.088 -1.5069 -0.6592 0.3450 56614TIP3 OH279904 11.101 2.743 9.235 -0.0532 -0.5098 0.4740 56614TIP3 H179905 11.040 2.670 9.243 0.7988 -1.2708 0.1091 56614TIP3 H279906 11.156 2.721 9.160 -0.6624 1.1614 -0.5514 56615TIP3 OH279907 2.308 9.419 12.770 0.0411 0.2020 -0.5413 56615TIP3 H179908 2.214 9.432 12.755 -0.2619 -2.5043 -1.4020 56615TIP3 H279909 2.322 9.451 12.860 -1.8665 -0.1162 -0.0975 56616TIP3 OH279910 11.335 9.277 7.778 -0.0038 -0.1555 0.2236 56616TIP3 H179911 11.319 9.189 7.743 0.9791 -0.0815 -0.4273 56616TIP3 H279912 11.393 9.319 7.714 1.2533 0.2257 1.5545 56617TIP3 OH279913 3.309 7.720 12.114 -0.2993 -0.2103 0.3857 56617TIP3 H179914 3.390 7.689 12.155 -0.6344 0.2130 1.4140 56617TIP3 H279915 3.246 7.724 12.186 -0.8916 0.6380 -0.1615 56618TIP3 OH279916 3.144 3.599 8.473 -0.0288 -0.1863 0.3325 56618TIP3 H179917 3.217 3.609 8.535 1.4536 -2.0337 -1.0040 56618TIP3 H279918 3.183 3.609 8.387 -1.5158 -0.5317 -0.4209 56619TIP3 OH279919 2.212 2.425 12.028 0.1644 -0.2000 0.3736 56619TIP3 H179920 2.194 2.487 12.099 -2.4766 -2.3710 1.7966 56619TIP3 H279921 2.133 2.426 11.974 0.8304 -0.9402 -0.6479 56620TIP3 OH279922 6.469 10.396 13.411 0.1113 0.3701 -0.5671 56620TIP3 H179923 6.456 10.301 13.417 2.1700 0.0116 -1.1324 56620TIP3 H279924 6.495 10.411 13.320 1.9427 1.1565 0.0489 56621TIP3 OH279925 2.406 2.365 10.325 0.3680 -0.3650 0.4629 56621TIP3 H179926 2.375 2.372 10.235 1.4533 0.5550 0.1403 56621TIP3 H279927 2.328 2.381 10.378 0.1220 1.2162 -0.3251 56622TIP3 OH279928 9.148 9.361 12.627 -0.3058 0.5091 -0.2287 56622TIP3 H179929 9.226 9.319 12.662 -0.7162 0.9498 1.2819 56622TIP3 H279930 9.132 9.315 12.544 0.3193 -1.0486 0.4574 56623TIP3 OH279931 4.411 7.594 9.736 -0.8556 0.3575 -0.2910 56623TIP3 H179932 4.419 7.665 9.800 -0.6020 -0.7264 0.9243 56623TIP3 H279933 4.374 7.521 9.786 -1.5064 -0.2462 -1.6088 56624TIP3 OH279934 8.430 8.302 10.746 -0.3582 -0.2299 -0.6627 56624TIP3 H179935 8.411 8.241 10.818 -0.8559 -1.4664 -1.7995 56624TIP3 H279936 8.480 8.373 10.787 -0.0336 -1.2483 0.7702 56625TIP3 OH279937 4.334 3.635 11.200 0.3040 -0.1289 0.4124 56625TIP3 H179938 4.358 3.542 11.191 -1.2167 -0.7515 2.2269 56625TIP3 H279939 4.240 3.634 11.216 -0.3482 1.9535 -2.4438 56626TIP3 OH279940 4.476 4.928 14.958 1.1499 0.2743 0.6183 56626TIP3 H179941 4.561 4.950 14.996 1.9845 -2.6551 0.7261 56626TIP3 H279942 4.413 4.972 15.014 2.5543 1.6303 1.2036 56627TIP3 OH279943 10.879 1.435 10.206 0.2830 -0.2119 0.0653 56627TIP3 H179944 10.951 1.424 10.268 0.3122 0.7531 0.2148 56627TIP3 H279945 10.803 1.451 10.261 -0.1072 -1.4104 -0.0835 56628TIP3 OH279946 1.893 7.428 14.881 0.6981 -0.1314 -0.5384 56628TIP3 H179947 1.941 7.345 14.879 0.4062 -0.3074 -0.4407 56628TIP3 H279948 1.867 7.438 14.973 -1.3846 -1.1880 -0.9332 56629TIP3 OH279949 8.313 1.777 12.038 0.1161 0.4733 -0.3321 56629TIP3 H179950 8.220 1.754 12.039 0.3633 -0.5612 0.0898 56629TIP3 H279951 8.354 1.717 12.101 0.9322 1.5258 0.1690 56630TIP3 OH279952 3.432 10.925 14.216 0.1294 0.4938 -0.3316 56630TIP3 H179953 3.478 10.981 14.154 -1.5322 1.7087 -0.5393 56630TIP3 H279954 3.422 10.980 14.294 0.2208 -0.2341 0.2056 56631TIP3 OH279955 2.962 8.593 10.248 -0.5183 0.1722 -1.0730 56631TIP3 H179956 2.934 8.683 10.234 1.2436 0.7160 -1.3795 56631TIP3 H279957 2.881 8.542 10.249 -1.5283 1.7198 -1.1150 56632TIP3 OH279958 4.685 8.211 11.704 0.0661 -0.2942 0.3636 56632TIP3 H179959 4.615 8.274 11.725 0.6069 0.5609 -0.3202 56632TIP3 H279960 4.753 8.230 11.768 0.7622 0.7290 -0.6427 56633TIP3 OH279961 3.126 2.898 13.075 -0.1558 -0.3166 0.0039 56633TIP3 H179962 3.205 2.850 13.097 0.9290 -0.3014 -3.2993 56633TIP3 H279963 3.072 2.835 13.026 -0.8335 0.4864 -0.3178 56634TIP3 OH279964 5.357 9.804 11.548 0.1794 -0.1117 -0.5192 56634TIP3 H179965 5.390 9.775 11.634 0.2660 0.8057 -0.2325 56634TIP3 H279966 5.402 9.887 11.533 -1.2702 0.6786 -0.5773 56635TIP3 OH279967 0.903 5.913 8.667 0.0276 -0.1142 0.0572 56635TIP3 H179968 0.859 5.829 8.679 1.5341 -0.7116 1.9016 56635TIP3 H279969 0.953 5.926 8.747 1.9690 1.2488 -1.2725 56636TIP3 OH279970 10.722 6.106 14.902 -0.7216 0.0543 -0.2210 56636TIP3 H179971 10.656 6.106 14.972 -0.4092 -0.3602 0.0800 56636TIP3 H279972 10.787 6.041 14.930 0.0283 0.7469 -0.3104 56637TIP3 OH279973 9.161 3.699 11.683 -0.3148 0.3004 -0.1450 56637TIP3 H179974 9.092 3.757 11.715 0.5834 1.6309 -0.5813 56637TIP3 H279975 9.170 3.634 11.753 -1.9347 0.1418 -0.0421 56638TIP3 OH279976 11.169 8.237 7.369 0.3878 0.0162 -0.8844 56638TIP3 H179977 11.183 8.267 7.279 1.0551 0.2017 -0.7242 56638TIP3 H279978 11.075 8.252 7.385 0.3722 0.4752 -1.3681 56639TIP3 OH279979 9.502 8.312 14.328 -0.0884 0.1756 -0.1675 56639TIP3 H179980 9.541 8.228 14.303 0.5841 1.0387 -2.1857 56639TIP3 H279981 9.421 8.316 14.279 -0.0110 0.8009 -0.2463 56640TIP3 OH279982 7.711 1.481 8.750 -0.5669 -0.6930 0.1142 56640TIP3 H179983 7.620 1.451 8.743 -0.8289 -0.8255 2.9642 56640TIP3 H279984 7.708 1.555 8.811 1.1863 -0.4259 -0.0587 56641TIP3 OH279985 1.082 0.446 8.344 0.2552 -0.2854 -0.5223 56641TIP3 H179986 0.992 0.418 8.323 -0.6001 0.1163 2.2600 56641TIP3 H279987 1.137 0.374 8.312 -1.3802 -2.2395 0.8032 56642TIP3 OH279988 6.022 3.616 11.568 0.6232 -0.1091 0.5356 56642TIP3 H179989 5.990 3.581 11.651 0.2691 -0.3389 0.3084 56642TIP3 H279990 6.116 3.598 11.568 0.1806 -3.1144 -0.5187 56643TIP3 OH279991 10.332 0.274 13.650 0.0496 0.2228 -0.3925 56643TIP3 H179992 10.395 0.329 13.697 -0.2022 0.7745 -0.6837 56643TIP3 H279993 10.381 0.238 13.577 0.7671 -1.5851 0.9084 56644TIP3 OH279994 2.359 7.834 8.255 -0.3197 0.0560 1.2289 56644TIP3 H179995 2.331 7.783 8.179 0.3739 -0.0660 1.0434 56644TIP3 H279996 2.362 7.925 8.223 0.6775 -0.0828 0.8857 56645TIP3 OH279997 11.318 2.980 12.112 0.0744 -0.6031 0.2963 56645TIP3 H179998 11.385 3.009 12.051 1.4495 1.1044 2.5043 56645TIP3 H279999 11.246 3.042 12.101 -0.1916 -1.0017 -0.3445 56646TIP3 OH280000 3.699 4.627 9.282 -0.2011 0.2216 -0.3797 56646TIP3 H180001 3.755 4.585 9.216 0.6078 -0.9426 0.9992 56646TIP3 H280002 3.697 4.565 9.355 -0.2707 1.9056 1.1008 56647TIP3 OH280003 3.750 7.259 14.857 0.3916 0.3487 0.5133 56647TIP3 H180004 3.690 7.270 14.783 0.1621 0.4083 0.7073 56647TIP3 H280005 3.783 7.169 14.848 0.1788 0.2721 0.4723 56648TIP3 OH280006 0.370 9.566 7.822 0.1941 0.1055 -0.4436 56648TIP3 H180007 0.364 9.608 7.736 1.2516 -2.1655 -1.7249 56648TIP3 H280008 0.299 9.502 7.822 -1.1359 1.4916 1.2947 56649TIP3 OH280009 10.838 7.980 11.269 -0.5681 -0.0059 0.3244 56649TIP3 H180010 10.760 7.980 11.326 -0.3017 -0.6363 0.7051 56649TIP3 H280011 10.903 8.031 11.317 -0.6247 0.2082 0.1750 56650TIP3 OH280012 3.046 3.625 9.691 -0.4312 0.1551 -0.3766 56650TIP3 H180013 3.042 3.675 9.773 1.5514 -0.2923 0.0430 56650TIP3 H280014 3.033 3.534 9.717 -0.9605 0.1204 -0.7362 56651TIP3 OH280015 10.649 8.072 12.172 0.6091 -0.6014 -0.4690 56651TIP3 H180016 10.609 8.050 12.256 3.8914 1.3027 1.8317 56651TIP3 H280017 10.576 8.097 12.116 -1.6695 -0.9807 2.1166 56652TIP3 OH280018 3.262 6.943 13.812 0.0678 -0.2256 0.2103 56652TIP3 H180019 3.336 6.883 13.822 0.4170 0.1124 -0.3203 56652TIP3 H280020 3.286 7.020 13.865 -0.1282 -0.3205 0.4386 56653TIP3 OH280021 10.687 8.456 12.897 -0.0036 0.2613 0.1612 56653TIP3 H180022 10.630 8.404 12.953 -0.5194 0.9381 0.2754 56653TIP3 H280023 10.636 8.533 12.874 0.8051 0.8081 0.1345 56654TIP3 OH280024 11.054 10.098 9.965 0.2690 0.3261 0.3574 56654TIP3 H180025 11.002 10.108 10.044 -2.0361 0.9004 -1.1327 56654TIP3 H280026 11.034 10.176 9.913 -1.3645 -1.7826 -2.4240 56655TIP3 OH280027 6.853 4.616 12.791 -0.5432 -0.5595 -0.2210 56655TIP3 H180028 6.794 4.542 12.807 0.5284 -0.8210 3.3399 56655TIP3 H280029 6.940 4.582 12.813 -0.1010 1.8773 2.3556 56656TIP3 OH280030 5.264 7.489 13.846 0.1837 -0.0597 -0.2225 56656TIP3 H180031 5.180 7.490 13.892 0.8297 -1.1021 1.0097 56656TIP3 H280032 5.279 7.581 13.823 -0.2951 0.4682 1.4303 56657TIP3 OH280033 9.907 3.219 11.666 0.6750 -0.0531 0.1493 56657TIP3 H180034 9.912 3.287 11.599 -0.5551 0.3350 0.4099 56657TIP3 H280035 9.814 3.217 11.690 0.6743 -1.8136 0.1683 56658TIP3 OH280036 1.771 6.433 8.718 0.0376 0.3012 -0.0178 56658TIP3 H180037 1.828 6.370 8.762 -0.4414 -0.6060 -0.6626 56658TIP3 H280038 1.788 6.516 8.763 0.3857 -0.3594 1.1210 56659TIP3 OH280039 9.347 2.106 12.261 -0.1068 -0.0815 0.8904 56659TIP3 H180040 9.432 2.076 12.290 0.1069 0.1800 0.5446 56659TIP3 H280041 9.309 2.150 12.337 0.8206 1.4001 0.5470 56660TIP3 OH280042 0.640 4.104 8.507 0.4067 0.5597 -0.2030 56660TIP3 H180043 0.622 4.198 8.499 1.6541 0.6461 -2.8007 56660TIP3 H280044 0.613 4.067 8.423 0.4635 -1.3437 0.5623 56661TIP3 OH280045 8.530 6.391 14.127 0.1613 -0.3033 -0.5117 56661TIP3 H180046 8.579 6.357 14.052 0.5469 -0.6285 -0.1203 56661TIP3 H280047 8.445 6.416 14.091 0.6824 0.4464 -1.2320 56662TIP3 OH280048 6.461 1.475 10.228 0.0395 0.7585 -0.2430 56662TIP3 H180049 6.481 1.420 10.304 -1.2580 -0.5852 -0.8093 56662TIP3 H280050 6.365 1.479 10.227 0.0405 0.8745 -1.7043 56663TIP3 OH280051 7.514 1.421 12.339 0.5548 0.4961 0.3181 56663TIP3 H180052 7.533 1.510 12.309 -0.7218 0.8386 0.4620 56663TIP3 H280053 7.591 1.371 12.314 2.2670 2.0498 2.1434 56664TIP3 OH280054 9.864 5.484 9.672 0.1621 -0.1410 0.1258 56664TIP3 H180055 9.881 5.449 9.760 -0.9979 0.6079 0.6884 56664TIP3 H280056 9.849 5.407 9.618 -0.9582 -0.5992 1.0284 56665TIP3 OH280057 10.027 8.128 13.206 1.3119 -0.0405 0.6736 56665TIP3 H180058 10.003 8.165 13.291 -1.5014 1.1826 -0.5143 56665TIP3 H280059 10.086 8.193 13.168 1.4243 0.1160 1.1019 56666TIP3 OH280060 8.857 2.117 12.535 -0.2795 0.0796 0.0624 56666TIP3 H180061 8.894 2.030 12.524 1.0887 0.9175 -2.7944 56666TIP3 H280062 8.764 2.102 12.550 0.2430 -1.8878 1.7687 56667TIP3 OH280063 0.226 3.600 11.521 0.8914 -0.1522 0.0737 56667TIP3 H180064 0.172 3.676 11.539 -1.1556 -2.2040 3.8179 56667TIP3 H280065 0.194 3.566 11.437 -1.4331 0.5220 0.6229 56668TIP3 OH280066 1.554 3.445 13.186 0.0767 0.0307 -0.0574 56668TIP3 H180067 1.650 3.437 13.178 0.0210 -0.4121 -0.3565 56668TIP3 H280068 1.541 3.488 13.270 0.5475 0.2951 -0.1117 56669TIP3 OH280069 6.391 9.207 11.106 0.6610 -0.1828 -0.0264 56669TIP3 H180070 6.375 9.113 11.101 -0.7387 0.0836 -2.2579 56669TIP3 H280071 6.477 9.215 11.148 0.7822 -2.4308 0.2687 56670TIP3 OH280072 10.752 1.237 7.378 0.1522 0.0588 0.2238 56670TIP3 H180073 10.843 1.212 7.396 -0.1764 -1.5391 -0.2202 56670TIP3 H280074 10.743 1.228 7.283 -0.5388 -0.0441 0.2940 56671TIP3 OH280075 2.219 5.723 9.325 -0.5382 0.3149 0.0552 56671TIP3 H180076 2.301 5.755 9.286 -0.7634 -0.3025 -0.9592 56671TIP3 H280077 2.150 5.757 9.268 -0.7998 -1.7024 -0.9137 56672TIP3 OH280078 10.135 10.361 14.225 0.0089 -0.1803 0.0477 56672TIP3 H180079 10.126 10.273 14.262 -2.1047 -0.2966 -0.6172 56672TIP3 H280080 10.202 10.352 14.158 0.3442 -1.0987 0.4800 56673TIP3 OH280081 4.723 2.510 10.776 -0.1606 -0.4523 -0.8679 56673TIP3 H180082 4.762 2.475 10.696 0.0477 -1.3961 -0.3674 56673TIP3 H280083 4.759 2.599 10.783 1.6944 -1.1758 -0.5831 56674TIP3 OH280084 7.798 7.743 14.775 -0.1371 0.0049 0.0791 56674TIP3 H180085 7.751 7.813 14.821 -0.7726 0.5322 -1.2936 56674TIP3 H280086 7.808 7.776 14.686 2.4563 -0.2983 0.1810 56675TIP3 OH280087 5.374 5.101 11.615 0.4652 -0.0680 -0.0069 56675TIP3 H180088 5.409 5.013 11.607 1.2332 0.2111 0.2012 56675TIP3 H280089 5.408 5.133 11.699 -1.9887 -0.5257 1.2821 56676TIP3 OH280090 8.603 8.393 15.664 -0.1182 0.1883 0.1034 56676TIP3 H180091 8.590 8.467 15.724 -1.0340 -1.3484 1.9350 56676TIP3 H280092 8.687 8.356 15.691 -0.1439 -0.0261 -0.1131 56677TIP3 OH280093 3.577 7.900 11.197 0.2687 -0.1570 -0.2112 56677TIP3 H180094 3.511 7.855 11.249 -0.2082 0.6527 -0.0959 56677TIP3 H280095 3.625 7.830 11.154 0.7723 -0.8773 1.4127 56678TIP3 OH280096 4.996 10.802 12.578 -0.1520 -0.3031 -0.4624 56678TIP3 H180097 5.074 10.821 12.631 -0.1882 -0.0992 -0.4824 56678TIP3 H280098 5.032 10.781 12.491 0.0458 -2.3829 0.0608 56679TIP3 OH280099 7.062 7.211 12.436 0.0034 0.1939 -0.1053 56679TIP3 H180100 7.053 7.281 12.371 -1.4473 -1.2347 -1.5557 56679TIP3 H280101 7.157 7.202 12.448 0.3140 0.7044 -1.8345 56680TIP3 OH280102 1.445 2.017 10.839 0.0141 0.7528 0.4761 56680TIP3 H180103 1.448 1.992 10.931 -0.0288 0.4327 0.3904 56680TIP3 H280104 1.503 1.956 10.795 0.1390 0.9911 0.3099 56681TIP3 OH280105 4.891 5.013 13.338 -0.4440 -0.1650 -0.0075 56681TIP3 H180106 4.902 5.104 13.364 1.9849 -0.1582 -0.8317 56681TIP3 H280107 4.796 5.000 13.335 -0.9495 2.8915 -1.7430 56682TIP3 OH280108 4.486 7.686 14.131 0.1499 0.1760 0.3028 56682TIP3 H180109 4.459 7.696 14.040 -0.3442 0.1361 0.4440 56682TIP3 H280110 4.545 7.760 14.146 -0.9107 1.0403 0.3683 56683TIP3 OH280111 2.256 3.854 13.595 0.2658 -0.0964 -0.5561 56683TIP3 H180112 2.191 3.812 13.538 -2.0536 2.3151 0.1419 56683TIP3 H280113 2.232 3.827 13.683 -1.7947 3.0266 0.0004 56684TIP3 OH280114 3.509 10.024 13.430 -0.5720 -0.0214 0.6064 56684TIP3 H180115 3.542 9.949 13.480 0.8632 0.4321 0.4087 56684TIP3 H280116 3.550 10.100 13.472 0.7834 0.3711 -1.2604 56685TIP3 OH280117 3.490 10.981 9.181 0.0768 0.1684 -0.2345 56685TIP3 H180118 3.526 11.034 9.253 2.7071 0.7571 -1.8637 56685TIP3 H280119 3.529 10.895 9.193 0.3901 0.2217 -0.8477 56686TIP3 OH280120 9.130 4.182 10.740 -0.0907 -0.0880 0.4034 56686TIP3 H180121 9.045 4.137 10.739 0.2549 -0.7414 -0.4104 56686TIP3 H280122 9.193 4.113 10.758 0.5348 -0.1120 -1.6795 56687TIP3 OH280123 5.990 1.472 9.665 -0.5895 -0.2655 -0.0430 56687TIP3 H180124 6.063 1.414 9.688 -1.6848 -1.6343 0.1520 56687TIP3 H280125 6.015 1.558 9.700 1.5071 -0.3591 -1.1694 56688TIP3 OH280126 4.516 1.523 9.280 0.2027 0.1521 0.1838 56688TIP3 H180127 4.438 1.485 9.241 -0.7338 1.3783 0.7993 56688TIP3 H280128 4.484 1.571 9.357 1.5537 0.6926 0.4430 56689TIP3 OH280129 2.561 9.696 12.989 0.5189 0.3608 -0.2820 56689TIP3 H180130 2.469 9.669 12.993 0.6830 -1.1598 -3.4287 56689TIP3 H280131 2.570 9.738 12.904 2.5124 1.6220 0.4715 56690TIP3 OH280132 1.221 9.087 8.588 -0.1439 0.5784 0.1429 56690TIP3 H180133 1.166 9.009 8.576 0.9077 -0.1311 -0.2352 56690TIP3 H280134 1.194 9.122 8.672 -1.7363 0.7256 -0.4033 56691TIP3 OH280135 4.229 5.618 13.723 -0.1633 -0.3943 0.2801 56691TIP3 H180136 4.167 5.546 13.724 0.4389 -0.9285 0.2127 56691TIP3 H280137 4.315 5.576 13.732 0.5952 -0.1232 -3.6646 56692TIP3 OH280138 1.450 3.218 11.642 -0.1944 -0.0703 -0.1378 56692TIP3 H180139 1.401 3.195 11.721 0.6441 -0.0791 0.3989 56692TIP3 H280140 1.503 3.141 11.624 -1.1235 -0.4508 -1.3126 56693TIP3 OH280141 10.097 0.759 13.579 0.2404 -0.1839 -0.3954 56693TIP3 H180142 10.163 0.702 13.620 -0.4790 -0.4094 0.4704 56693TIP3 H280143 10.024 0.759 13.640 -1.3015 -1.3249 -2.1384 56694TIP3 OH280144 0.454 1.653 13.628 -0.5537 -0.2590 0.8468 56694TIP3 H180145 0.445 1.671 13.535 -0.1100 -0.0858 0.8341 56694TIP3 H280146 0.407 1.570 13.641 -0.2240 -0.5253 0.3789 56695TIP3 OH280147 2.720 1.563 13.856 -0.1153 0.3528 -0.7531 56695TIP3 H180148 2.795 1.615 13.884 -0.5513 1.0550 -0.8613 56695TIP3 H280149 2.751 1.472 13.857 0.1555 0.4426 1.0850 56696TIP3 OH280150 7.535 9.632 9.166 -0.2911 0.5518 0.3676 56696TIP3 H180151 7.495 9.709 9.127 1.1505 1.8420 1.3199 56696TIP3 H280152 7.614 9.617 9.115 -1.7253 -1.8596 -1.3834 56697TIP3 OH280153 5.437 6.172 13.231 0.3460 -0.9481 0.4772 56697TIP3 H180154 5.504 6.108 13.257 2.3579 0.2475 -1.4780 56697TIP3 H280155 5.437 6.236 13.302 0.2981 -1.6407 1.1238 56698TIP3 OH280156 6.094 8.943 8.089 -0.1668 -0.0844 0.0012 56698TIP3 H180157 6.155 8.978 8.025 0.9998 -0.0943 1.0529 56698TIP3 H280158 6.007 8.964 8.055 0.4135 -0.0378 -1.5206 56699TIP3 OH280159 6.586 9.425 10.895 -0.2465 -0.6119 0.0875 56699TIP3 H180160 6.551 9.426 10.984 0.6901 1.3590 0.4809 56699TIP3 H280161 6.680 9.413 10.907 -0.1775 -0.8578 -0.6718 56700TIP3 OH280162 10.825 5.418 14.678 -0.2856 0.1636 0.2208 56700TIP3 H180163 10.732 5.418 14.655 -0.6590 -1.6613 1.5242 56700TIP3 H280164 10.866 5.364 14.611 -0.1671 0.8444 -0.2672 56701TIP3 OH280165 1.119 6.322 9.431 -0.1286 0.4500 0.3913 56701TIP3 H180166 1.175 6.306 9.508 0.0761 1.3263 0.4383 56701TIP3 H280167 1.127 6.416 9.416 3.7722 -0.2237 -3.6755 56702TIP3 OH280168 1.395 8.386 10.548 -0.3362 0.2360 0.2388 56702TIP3 H180169 1.443 8.352 10.473 -1.7101 -0.3429 -0.4161 56702TIP3 H280170 1.419 8.479 10.552 1.4417 -0.2097 0.4534 56703TIP3 OH280171 3.413 4.734 12.149 -0.3110 0.5997 0.3275 56703TIP3 H180172 3.496 4.739 12.198 0.1141 -2.3166 0.1040 56703TIP3 H280173 3.440 4.714 12.059 -1.2131 -0.1994 0.2134 56704TIP3 OH280174 10.983 11.413 10.759 0.2271 0.3411 -0.0798 56704TIP3 H180175 11.065 11.425 10.712 0.3207 -1.5238 -0.4734 56704TIP3 H280176 10.945 11.334 10.721 -1.6477 1.0319 0.2552 56705TIP3 OH280177 1.003 2.520 13.574 0.8228 0.3859 -0.0049 56705TIP3 H180178 1.097 2.506 13.562 0.4877 -1.3233 -0.9459 56705TIP3 H280179 0.962 2.442 13.538 -1.0099 1.3718 -0.1959 56706TIP3 OH280180 6.145 0.684 14.403 0.5454 0.1673 0.7060 56706TIP3 H180181 6.203 0.726 14.339 -2.6282 -0.2022 -2.8007 56706TIP3 H280182 6.192 0.606 14.432 2.0747 0.2131 -1.4466 56707TIP3 OH280183 5.023 9.679 12.668 -0.7416 0.2935 -0.3057 56707TIP3 H180184 4.939 9.639 12.691 -0.7131 1.1919 1.5569 56707TIP3 H280185 5.020 9.767 12.708 0.5528 0.8447 -1.3363 56708TIP3 OH280186 0.168 10.864 13.571 0.1171 -0.1844 -0.5127 56708TIP3 H180187 0.229 10.871 13.497 2.9624 1.3810 1.8062 56708TIP3 H280188 0.113 10.942 13.565 1.4801 0.8289 -0.0612 56709TIP3 OH280189 5.652 6.607 10.280 0.1749 -0.2244 0.2742 56709TIP3 H180190 5.694 6.521 10.278 1.6863 0.4808 -1.5494 56709TIP3 H280191 5.575 6.597 10.223 0.8525 -0.1578 -0.6696 56710TIP3 OH280192 10.452 2.074 10.423 0.3792 -0.1782 0.7223 56710TIP3 H180193 10.465 1.983 10.395 -2.2653 -0.9098 1.5524 56710TIP3 H280194 10.413 2.066 10.510 1.9170 1.8665 1.6874 56711TIP3 OH280195 8.095 1.405 13.813 -0.2194 -0.6585 -0.3081 56711TIP3 H180196 8.025 1.351 13.850 -0.1826 -1.4156 -1.2901 56711TIP3 H280197 8.136 1.349 13.748 1.4375 -0.2956 0.3692 56712TIP3 OH280198 2.109 8.624 15.180 0.2604 0.3249 0.2574 56712TIP3 H180199 2.109 8.719 15.166 0.8383 0.5614 1.6904 56712TIP3 H280200 2.024 8.606 15.221 0.7585 0.4769 1.3940 56713TIP3 OH280201 5.618 2.151 10.782 -0.9161 0.3610 -0.1026 56713TIP3 H180202 5.629 2.172 10.689 -3.0390 -0.0835 -0.5038 56713TIP3 H280203 5.704 2.118 10.809 0.2943 2.2071 -1.4035 56714TIP3 OH280204 5.344 6.306 13.808 -0.5988 -0.3003 0.1179 56714TIP3 H180205 5.374 6.376 13.750 -1.8334 -1.3723 -1.9326 56714TIP3 H280206 5.407 6.235 13.795 -1.3837 -0.8788 -0.6925 56715TIP3 OH280207 2.526 2.142 10.419 -0.2282 0.2665 0.0197 56715TIP3 H180208 2.482 2.210 10.367 -0.0678 0.9775 0.7862 56715TIP3 H280209 2.456 2.080 10.441 0.0644 -1.2419 -2.8023 56716TIP3 OH280210 2.063 1.675 11.388 -0.0859 0.0375 0.0318 56716TIP3 H180211 2.142 1.625 11.403 0.0410 -0.5634 -2.3346 56716TIP3 H280212 2.016 1.627 11.320 -1.0955 1.8891 -0.6463 56717TIP3 OH280213 0.757 6.078 9.899 0.6275 -0.0578 0.3471 56717TIP3 H180214 0.781 6.149 9.840 0.3341 -0.4793 -0.2924 56717TIP3 H280215 0.669 6.101 9.930 0.5038 -0.1744 0.0853 56718TIP3 OH280216 3.470 2.996 8.773 -0.1188 -0.3135 -0.1510 56718TIP3 H180217 3.391 2.963 8.732 -1.9129 2.8911 0.4529 56718TIP3 H280218 3.458 2.979 8.866 -0.8151 1.3815 0.1035 56719TIP3 OH280219 0.119 10.432 10.535 -0.0953 0.2718 -0.2192 56719TIP3 H180220 0.138 10.456 10.626 -0.0967 1.5748 -0.5427 56719TIP3 H280221 0.154 10.505 10.483 2.3874 -1.6772 -1.5056 56720TIP3 OH280222 3.139 8.560 11.205 -0.1964 -0.4349 0.0776 56720TIP3 H180223 3.067 8.588 11.148 -1.6695 -2.5621 0.7660 56720TIP3 H280224 3.182 8.490 11.157 0.3187 -0.3580 0.4199 56721TIP3 OH280225 9.476 10.567 14.605 0.3022 -0.5929 0.3391 56721TIP3 H180226 9.471 10.650 14.654 -1.6848 -0.8897 0.7040 56721TIP3 H280227 9.567 10.539 14.617 0.5043 0.5363 1.9044 56722TIP3 OH280228 6.232 9.853 14.726 -0.0788 0.5546 -0.1370 56722TIP3 H180229 6.269 9.766 14.710 1.3897 1.0180 0.5012 56722TIP3 H280230 6.142 9.847 14.695 0.4417 -0.7352 -1.5511 56723TIP3 OH280231 4.906 6.260 14.946 0.4005 0.7216 0.2069 56723TIP3 H180232 4.975 6.288 15.004 0.4740 -0.3073 0.6454 56723TIP3 H280233 4.836 6.231 15.004 -0.1051 1.0467 -0.2277 56724TIP3 OH280234 1.014 10.427 11.045 0.2544 -0.1046 -0.8974 56724TIP3 H180235 0.956 10.421 10.969 -0.3517 -3.4379 -0.3364 56724TIP3 H280236 0.961 10.470 11.112 0.3587 1.6938 -1.8973 56725TIP3 OH280237 8.119 7.007 13.934 -0.7666 -0.3105 0.1611 56725TIP3 H180238 8.077 6.930 13.973 -0.1657 -0.4531 0.5490 56725TIP3 H280239 8.047 7.059 13.899 -1.1770 -1.0691 -0.1415 56726TIP3 OH280240 0.853 7.837 12.787 -0.3680 -0.1300 -0.1691 56726TIP3 H180241 0.888 7.889 12.714 0.6167 1.4142 1.3202 56726TIP3 H280242 0.885 7.749 12.771 0.4496 0.3341 -1.2249 56727TIP3 OH280243 4.328 0.286 8.616 -0.0420 0.2842 -0.2195 56727TIP3 H180244 4.279 0.368 8.628 0.2158 0.2462 1.1261 56727TIP3 H280245 4.290 0.248 8.536 -2.5012 0.0785 0.9562 56728TIP3 OH280246 0.736 6.233 14.432 0.3250 -0.5706 -0.3953 56728TIP3 H180247 0.718 6.214 14.524 -0.5409 0.9638 -0.2039 56728TIP3 H280248 0.711 6.325 14.421 0.3009 -0.7453 -2.1907 56729TIP3 OH280249 4.856 1.573 8.523 0.2127 -0.7853 -0.5101 56729TIP3 H180250 4.843 1.666 8.543 -0.4761 -1.0459 0.2873 56729TIP3 H280251 4.950 1.566 8.502 0.7641 -0.2914 1.6219 56730TIP3 OH280252 5.030 9.211 10.040 0.4719 -0.0493 -0.1675 56730TIP3 H180253 4.976 9.219 10.119 -2.5958 2.9408 -2.3141 56730TIP3 H280254 5.091 9.284 10.046 1.4808 -0.8871 0.1888 56731TIP3 OH280255 6.570 11.522 9.211 -0.0450 -0.3140 -0.1693 56731TIP3 H180256 6.491 11.570 9.238 -0.1601 -0.8165 0.4050 56731TIP3 H280257 6.614 11.581 9.149 -1.8945 -0.8180 -2.0989 56732TIP3 OH280258 1.121 3.710 7.785 0.4727 -0.0757 -0.2570 56732TIP3 H180259 1.211 3.718 7.816 0.0801 -1.3285 1.3194 56732TIP3 H280260 1.121 3.631 7.731 0.0990 -0.7054 0.6510 56733TIP3 OH280261 4.225 11.559 14.333 0.0861 0.3058 0.1789 56733TIP3 H180262 4.162 11.561 14.261 1.0972 -1.6075 -0.8433 56733TIP3 H280263 4.183 11.506 14.401 0.5249 -0.9341 -0.4846 56734TIP3 OH280264 7.008 4.844 11.676 -1.1266 0.2716 -0.3513 56734TIP3 H180265 6.926 4.882 11.710 -1.2521 -1.7214 1.8335 56734TIP3 H280266 6.990 4.828 11.583 -2.9270 0.6063 -0.1025 56735TIP3 OH280267 7.818 10.809 14.604 -0.7622 0.2744 0.0591 56735TIP3 H180268 7.833 10.783 14.695 -2.3808 -0.4578 0.1554 56735TIP3 H280269 7.737 10.859 14.606 -1.7877 -1.2359 -1.1745 56736TIP3 OH280270 6.077 7.748 7.834 -0.1554 -0.2098 0.0557 56736TIP3 H180271 6.123 7.686 7.777 -0.4641 -0.5897 0.2152 56736TIP3 H280272 5.999 7.773 7.785 -0.9254 -1.2772 0.6858 56737TIP3 OH280273 10.280 8.457 13.980 -0.7035 -0.2140 0.2993 56737TIP3 H180274 10.229 8.383 13.949 -1.2132 0.0573 0.4823 56737TIP3 H280275 10.216 8.516 14.019 -0.1267 -0.3725 1.5361 56738TIP3 OH280276 4.039 7.364 9.750 -0.8266 0.2817 0.0259 56738TIP3 H180277 3.946 7.368 9.727 -0.5593 2.9679 -1.0008 56738TIP3 H280278 4.076 7.442 9.708 2.3244 -1.8047 -1.4174 56739TIP3 OH280279 8.028 0.734 12.052 -0.1971 -0.2354 -0.1768 56739TIP3 H180280 8.046 0.798 11.983 0.0333 -0.5878 -0.4420 56739TIP3 H280281 7.933 0.738 12.063 -0.1318 0.5709 0.2169 56740TIP3 OH280282 8.008 6.728 10.961 0.5224 -0.0256 0.3240 56740TIP3 H180283 8.001 6.656 10.899 -2.7521 0.8470 -0.5559 56740TIP3 H280284 7.955 6.701 11.036 -1.8695 1.7902 -0.5538 56741TIP3 OH280285 7.944 10.835 11.984 -0.7897 -0.6288 -0.0457 56741TIP3 H180286 8.024 10.804 11.941 -1.0301 -1.4676 0.1066 56741TIP3 H280287 7.879 10.839 11.913 -0.5792 0.2284 -0.2070 56742TIP3 OH280288 11.200 4.323 13.346 -0.2636 -0.1422 0.0548 56742TIP3 H180289 11.189 4.322 13.441 -1.1902 -0.5800 -0.0447 56742TIP3 H280290 11.291 4.350 13.333 -0.6695 1.8315 1.0055 56743TIP3 OH280291 5.179 1.931 9.689 0.3323 0.6117 -0.2392 56743TIP3 H180292 5.099 1.908 9.737 0.7699 -1.5097 -0.4207 56743TIP3 H280293 5.159 2.015 9.648 -1.4110 0.6469 0.5701 56744TIP3 OH280294 10.224 2.195 12.566 0.1015 0.8363 0.0107 56744TIP3 H180295 10.213 2.110 12.522 0.7293 0.3819 0.6958 56744TIP3 H280296 10.244 2.256 12.495 2.0370 -0.0601 -0.3088 56745TIP3 OH280297 3.725 9.248 12.180 -0.6827 -0.5793 -0.2931 56745TIP3 H180298 3.651 9.190 12.200 0.6557 -1.8389 1.2584 56745TIP3 H280299 3.748 9.286 12.264 0.4451 -0.1973 -0.7627 56746TIP3 OH280300 7.460 8.696 10.062 -0.3173 -0.2653 0.2121 56746TIP3 H180301 7.387 8.676 10.119 -1.9303 0.9622 -1.3121 56746TIP3 H280302 7.495 8.610 10.036 -0.3352 -0.8425 1.9746 56747TIP3 OH280303 10.786 3.704 9.023 0.3746 -0.2593 -0.3455 56747TIP3 H180304 10.811 3.718 9.115 -1.8384 -2.7885 0.7604 56747TIP3 H280305 10.845 3.636 8.992 1.7817 1.2739 -1.2124 56748TIP3 OH280306 1.507 11.190 12.011 -0.0876 -0.1546 -0.4723 56748TIP3 H180307 1.589 11.151 12.040 -0.5982 -1.3714 -0.6106 56748TIP3 H280308 1.492 11.262 12.072 0.0647 -1.1853 0.8246 56749TIP3 OH280309 6.755 0.182 11.295 -0.0272 0.1041 0.0645 56749TIP3 H180310 6.671 0.218 11.267 0.2461 -0.2216 -1.2719 56749TIP3 H280311 6.735 0.093 11.324 -0.0972 -0.1136 -0.6347 56750TIP3 OH280312 3.065 8.603 15.036 0.3286 -0.2941 -0.3581 56750TIP3 H180313 2.977 8.591 15.001 0.2641 -1.1480 0.0724 56750TIP3 H280314 3.094 8.515 15.060 1.4623 -0.0839 -0.8733 56751TIP3 OH280315 2.007 2.523 7.969 0.3351 -0.3996 0.0806 56751TIP3 H180316 2.063 2.517 8.046 -1.7565 -1.7633 1.6116 56751TIP3 H280317 1.971 2.435 7.959 0.0914 -0.1065 -2.1414 56752TIP3 OH280318 3.292 1.728 8.252 0.2951 -0.3542 -0.0973 56752TIP3 H180319 3.349 1.779 8.309 0.8155 0.3537 -1.2021 56752TIP3 H280320 3.328 1.742 8.164 -2.0216 0.7469 -0.9452 56753TIP3 OH280321 5.778 9.280 14.032 0.3293 -0.2968 0.1072 56753TIP3 H180322 5.768 9.343 13.961 -1.4711 0.5055 1.0073 56753TIP3 H280323 5.868 9.293 14.063 -0.1142 2.2233 0.5712 56754TIP3 OH280324 4.130 9.549 15.032 0.4722 -0.1389 0.1449 56754TIP3 H180325 4.110 9.522 15.122 1.1153 -2.5870 -0.3754 56754TIP3 H280326 4.170 9.636 15.042 -0.8263 0.3207 2.0629 56755TIP3 OH280327 0.896 5.091 9.274 -0.4443 -0.1505 -0.1095 56755TIP3 H180328 0.920 5.105 9.366 -0.2853 -0.6160 -0.0789 56755TIP3 H280329 0.979 5.099 9.227 -0.0931 -2.3106 0.0527 56756TIP3 OH280330 11.434 7.891 13.244 -0.1633 0.4081 -0.5691 56756TIP3 H180331 11.472 7.977 13.261 0.1533 0.2220 -0.3073 56756TIP3 H280332 11.376 7.904 13.169 1.7861 0.3560 -2.1800 56757TIP3 OH280333 7.960 9.715 15.054 -0.2045 0.5570 -0.3088 56757TIP3 H180334 7.876 9.685 15.088 -0.3451 0.8119 -0.4321 56757TIP3 H280335 7.978 9.797 15.100 -0.4609 0.9763 -0.9359 56758TIP3 OH280336 8.216 5.906 11.503 0.3040 0.1099 0.3378 56758TIP3 H180337 8.217 5.882 11.595 -0.2992 2.3966 1.0134 56758TIP3 H280338 8.306 5.894 11.474 0.7742 0.5105 1.5742 56759TIP3 OH280339 6.127 9.430 9.490 0.2465 -0.6296 0.6705 56759TIP3 H180340 6.082 9.424 9.574 0.7046 -0.2383 0.9419 56759TIP3 H280341 6.110 9.345 9.448 0.7560 -1.1621 1.5254 56760TIP3 OH280342 2.621 1.634 14.924 0.0314 -0.0590 0.4300 56760TIP3 H180343 2.602 1.721 14.960 -0.4732 0.2938 -0.6545 56760TIP3 H280344 2.539 1.586 14.935 0.4687 -0.6040 1.5283 56761TIP3 OH280345 4.653 10.613 15.095 -0.4206 0.1202 -0.0741 56761TIP3 H180346 4.656 10.701 15.058 -1.6463 -0.0143 -0.5622 56761TIP3 H280347 4.643 10.626 15.189 1.5361 0.4688 0.1282 56762TIP3 OH280348 7.353 6.358 10.597 0.2668 -0.0906 -0.2407 56762TIP3 H180349 7.335 6.399 10.512 1.3363 -0.7911 -0.8257 56762TIP3 H280350 7.380 6.268 10.575 -0.5932 -0.6528 0.9180 56763TIP3 OH280351 5.074 7.817 13.495 -0.1704 -0.4899 0.4553 56763TIP3 H180352 5.165 7.792 13.509 0.8978 2.7782 0.1524 56763TIP3 H280353 5.056 7.796 13.404 -0.4819 -3.0009 1.0163 56764TIP3 OH280354 10.685 11.495 9.502 0.0609 -0.3310 -0.2469 56764TIP3 H180355 10.759 11.533 9.455 -0.8441 0.1075 -1.3565 56764TIP3 H280356 10.681 11.543 9.584 0.9440 -0.2942 -0.2198 56765TIP3 OH280357 2.113 0.307 14.005 0.5992 0.1623 0.2069 56765TIP3 H180358 2.181 0.255 14.050 0.1282 -0.8684 -0.2319 56765TIP3 H280359 2.045 0.319 14.071 -0.7255 -2.5418 -0.5377 56766TIP3 OH280360 7.025 8.579 15.798 -0.1410 -0.7114 0.8310 56766TIP3 H180361 7.094 8.553 15.737 -1.0399 -1.5055 0.1171 56766TIP3 H280362 6.988 8.659 15.760 -0.0140 -0.6330 0.8749 56767TIP3 OH280363 6.956 9.551 12.103 -0.3291 0.3329 0.1542 56767TIP3 H180364 6.956 9.484 12.035 0.2421 1.0842 -0.6009 56767TIP3 H280365 6.911 9.626 12.063 0.6480 1.0316 0.3281 56768TIP3 OH280366 5.025 3.982 14.794 -0.1075 -0.3717 -0.2657 56768TIP3 H180367 5.028 4.049 14.726 1.0430 0.9986 1.0443 56768TIP3 H280368 5.109 3.990 14.839 -0.6241 -1.5745 0.9858 56769TIP3 OH280369 9.928 9.116 10.356 0.1533 0.1559 0.2546 56769TIP3 H180370 9.924 9.211 10.346 1.1785 0.1820 0.0078 56769TIP3 H280371 10.011 9.091 10.316 0.6664 -0.6462 1.7272 56770TIP3 OH280372 2.715 5.435 10.357 -0.5087 0.1419 0.1331 56770TIP3 H180373 2.740 5.368 10.421 -0.8853 0.0097 0.1457 56770TIP3 H280374 2.796 5.480 10.337 -0.6271 1.2880 1.9469 56771TIP3 OH280375 10.369 1.255 9.422 0.1348 -0.1680 0.0543 56771TIP3 H180376 10.332 1.182 9.373 -0.8713 -0.6231 1.4500 56771TIP3 H280377 10.361 1.330 9.362 -1.8525 -0.5326 -0.2005 56772TIP3 OH280378 0.589 7.661 12.862 0.0488 0.0209 0.1862 56772TIP3 H180379 0.684 7.664 12.873 -0.1633 0.4711 2.2379 56772TIP3 H280380 0.571 7.724 12.792 1.0476 2.0719 1.6727 56773TIP3 OH280381 0.788 10.361 9.979 -0.2353 0.5545 0.3260 56773TIP3 H180382 0.719 10.301 9.952 -0.2757 -0.1776 1.9660 56773TIP3 H280383 0.793 10.425 9.907 -1.6543 -0.1594 -0.4558 56774TIP3 OH280384 4.170 8.215 13.455 -0.3279 -0.0220 -0.1452 56774TIP3 H180385 4.089 8.265 13.463 -1.0718 -1.3616 1.2901 56774TIP3 H280386 4.185 8.210 13.360 -0.9822 1.6668 -0.3730 56775TIP3 OH280387 5.926 5.298 11.437 0.0066 -0.1474 0.0838 56775TIP3 H180388 5.979 5.222 11.463 0.7560 0.0397 -0.8235 56775TIP3 H280389 5.972 5.373 11.474 1.9363 0.2706 -2.8265 56776TIP3 OH280390 3.088 0.485 13.205 0.0419 0.6888 0.1517 56776TIP3 H180391 3.036 0.504 13.127 -0.1825 -1.2968 -0.2296 56776TIP3 H280392 3.168 0.537 13.193 -0.4294 1.2182 -0.8709 56777TIP3 OH280393 6.123 5.305 9.026 0.4642 -0.1550 0.1422 56777TIP3 H180394 6.098 5.351 8.946 -1.2655 0.6379 1.0680 56777TIP3 H280395 6.052 5.242 9.039 0.8377 -0.4175 0.9320 56778TIP3 OH280396 5.564 3.132 15.106 0.0964 0.2979 0.3053 56778TIP3 H180397 5.610 3.113 15.024 -0.5823 -1.1037 0.2135 56778TIP3 H280398 5.632 3.168 15.163 0.9255 -0.1214 -0.3843 56779TIP3 OH280399 3.379 10.695 8.309 -0.3361 0.0272 0.1447 56779TIP3 H180400 3.290 10.729 8.299 -0.5613 -1.0818 -2.5686 56779TIP3 H280401 3.424 10.723 8.229 1.6547 0.2016 1.2720 56780TIP3 OH280402 7.314 5.520 11.861 0.1369 0.2348 -0.1349 56780TIP3 H180403 7.232 5.565 11.882 0.5514 1.8210 -1.6813 56780TIP3 H280404 7.289 5.428 11.855 -1.3810 0.5851 0.1434 56781TIP3 OH280405 3.149 8.348 8.074 0.1812 -0.0094 -0.1587 56781TIP3 H180406 3.084 8.290 8.112 -0.3237 0.8078 0.2640 56781TIP3 H280407 3.158 8.319 7.984 0.2181 -0.9699 0.1432 56782TIP3 OH280408 9.183 0.740 11.525 0.6054 -0.0419 0.1531 56782TIP3 H180409 9.254 0.721 11.464 1.1968 -0.5784 0.9875 56782TIP3 H280410 9.225 0.747 11.610 -0.5900 -2.9512 1.1116 56783TIP3 OH280411 7.314 7.506 13.838 -0.2785 -0.8312 0.2368 56783TIP3 H180412 7.251 7.436 13.854 0.1354 -0.7343 2.5751 56783TIP3 H280413 7.397 7.461 13.822 -0.5379 -0.9103 -0.9591 56784TIP3 OH280414 9.542 11.249 10.524 0.3511 -0.5372 0.3187 56784TIP3 H180415 9.524 11.211 10.610 0.1742 -0.0116 0.5172 56784TIP3 H280416 9.565 11.340 10.542 1.4826 -0.7248 -0.0879 56785TIP3 OH280417 8.829 10.356 11.292 0.0793 0.0157 -0.0293 56785TIP3 H180418 8.755 10.383 11.347 -0.0223 -0.5787 0.1278 56785TIP3 H280419 8.861 10.438 11.254 -2.1280 0.0974 -1.9301 56786TIP3 OH280420 11.361 5.757 9.006 -0.0738 -0.5735 -0.5815 56786TIP3 H180421 11.390 5.831 8.953 0.3521 -2.0797 -2.5296 56786TIP3 H280422 11.280 5.788 9.047 1.0334 1.5819 0.1523 56787TIP3 OH280423 4.853 7.438 10.313 -0.0457 -0.0566 -0.1738 56787TIP3 H180424 4.840 7.415 10.220 -1.5008 -0.0703 0.0075 56787TIP3 H280425 4.869 7.532 10.313 -2.0150 0.3261 -0.3267 56788TIP3 OH280426 7.963 6.933 8.686 0.0776 0.1301 -0.6580 56788TIP3 H180427 7.869 6.922 8.700 -0.0679 0.4506 -1.3666 56788TIP3 H280428 7.976 7.028 8.682 0.7480 0.1963 1.5048 56789TIP3 OH280429 1.201 9.847 11.923 0.3108 -0.1736 0.5350 56789TIP3 H180430 1.107 9.832 11.937 0.3851 -1.4164 -0.1877 56789TIP3 H280431 1.207 9.879 11.833 0.2743 3.5020 1.6630 56790TIP3 OH280432 8.238 5.357 10.519 -0.4003 0.0012 0.1483 56790TIP3 H180433 8.223 5.450 10.533 -0.8799 0.0611 -0.7300 56790TIP3 H280434 8.331 5.345 10.538 -0.1571 0.7999 -0.4835 56791TIP3 OH280435 8.372 9.391 7.502 -0.7480 -0.6248 0.1861 56791TIP3 H180436 8.337 9.339 7.430 1.3933 -1.4783 -0.2888 56791TIP3 H280437 8.334 9.478 7.489 -2.3665 -1.3915 -0.4807 56792TIP3 OH280438 2.984 7.351 14.337 -0.0407 -0.1480 -0.0571 56792TIP3 H180439 2.936 7.340 14.255 1.9172 -2.7075 -1.0023 56792TIP3 H280440 3.074 7.327 14.316 1.0219 1.2769 2.3807 56793TIP3 OH280441 6.545 3.254 14.305 0.3066 -0.0104 0.0397 56793TIP3 H180442 6.458 3.292 14.317 0.1053 0.4183 -2.3664 56793TIP3 H280443 6.590 3.269 14.389 -0.7293 3.0018 0.1499 56794TIP3 OH280444 8.423 0.117 14.066 -0.4678 -0.0484 -0.7513 56794TIP3 H180445 8.478 0.195 14.060 -0.2620 -0.0124 1.0844 56794TIP3 H280446 8.482 0.045 14.042 0.0358 0.1268 -0.0708 56795TIP3 OH280447 5.619 8.696 13.435 -0.2619 0.4235 0.0843 56795TIP3 H180448 5.685 8.644 13.389 0.7616 1.5486 0.2289 56795TIP3 H280449 5.620 8.662 13.524 0.9470 1.1510 0.3725 56796TIP3 OH280450 2.938 3.931 9.575 -0.8969 -0.0482 0.2058 56796TIP3 H180451 2.871 3.913 9.509 0.2536 -1.7225 -0.5996 56796TIP3 H280452 3.021 3.916 9.529 -0.0270 0.0288 1.6854 56797TIP3 OH280453 5.644 6.439 14.223 -0.0519 -0.4381 -0.6366 56797TIP3 H180454 5.605 6.352 14.234 0.0866 -0.4599 -0.3034 56797TIP3 H280455 5.642 6.454 14.129 0.3813 -1.0214 -0.7464 56798TIP3 OH280456 6.156 7.693 10.122 0.0230 0.4273 0.1680 56798TIP3 H180457 6.236 7.641 10.133 -0.8041 -0.6587 1.3924 56798TIP3 H280458 6.097 7.635 10.073 -0.6141 0.5224 0.8058 56799TIP3 OH280459 1.599 3.993 10.951 -0.2457 0.3361 0.0519 56799TIP3 H180460 1.596 3.927 11.021 1.0320 0.9495 0.7156 56799TIP3 H280461 1.507 4.012 10.932 -0.6235 0.0649 1.4916 56800TIP3 OH280462 3.740 3.134 15.423 0.6363 0.1564 0.1592 56800TIP3 H180463 3.668 3.089 15.378 0.8646 -0.6966 0.6306 56800TIP3 H280464 3.797 3.064 15.454 0.3637 0.6756 1.9907 56801TIP3 OH280465 3.542 7.173 11.123 -0.1316 -0.5682 0.1831 56801TIP3 H180466 3.569 7.171 11.031 -0.0285 1.2663 0.1394 56801TIP3 H280467 3.602 7.236 11.165 -0.8718 -0.5492 1.2572 56802TIP3 OH280468 4.984 11.553 9.267 0.2494 -0.1313 -0.7984 56802TIP3 H180469 5.029 11.566 9.184 0.9256 -0.8821 -0.5630 56802TIP3 H280470 4.957 11.461 9.265 1.3691 -0.5192 0.3136 56803TIP3 OH280471 2.720 2.278 9.733 -0.1256 0.6133 0.0494 56803TIP3 H180472 2.630 2.260 9.762 0.4260 -1.6993 0.5094 56803TIP3 H280473 2.716 2.272 9.638 -0.1804 -1.1243 0.1391 56804TIP3 OH280474 10.008 8.531 15.402 -0.2889 -0.6054 0.5177 56804TIP3 H180475 10.084 8.483 15.434 1.6446 1.0917 -1.2155 56804TIP3 H280476 9.980 8.482 15.324 -0.5728 -0.8664 0.7807 56805TIP3 OH280477 0.451 7.632 12.452 -0.1376 -0.9341 0.5083 56805TIP3 H180478 0.532 7.591 12.484 -0.0639 0.0957 1.6910 56805TIP3 H280479 0.401 7.652 12.531 0.1144 1.8179 0.0863 56806TIP3 OH280480 9.349 7.931 12.732 -0.1065 -0.0915 -0.0031 56806TIP3 H180481 9.329 7.944 12.640 0.1120 0.8186 0.0713 56806TIP3 H280482 9.424 7.988 12.749 -0.1156 -0.2846 0.7307 56807TIP3 OH280483 9.281 8.536 10.971 -0.0505 -0.0683 0.0041 56807TIP3 H180484 9.220 8.497 11.032 -3.1008 3.4796 -0.4298 56807TIP3 H280485 9.345 8.581 11.026 -0.7818 0.2785 0.5856 56808TIP3 OH280486 2.235 1.290 12.629 -0.1787 0.4035 0.3986 56808TIP3 H180487 2.276 1.359 12.577 0.2777 1.0430 1.5723 56808TIP3 H280488 2.307 1.250 12.677 -0.1550 -2.0296 -1.4225 56809TIP3 OH280489 8.951 10.415 11.571 -0.8572 0.7684 -0.3996 56809TIP3 H180490 8.916 10.440 11.486 0.1120 0.4287 -0.9096 56809TIP3 H280491 8.978 10.323 11.560 -1.0308 0.6212 0.3678 56810TIP3 OH280492 3.232 8.778 8.839 0.1208 0.4263 0.3434 56810TIP3 H180493 3.165 8.734 8.788 -1.2727 0.8082 1.7494 56810TIP3 H280494 3.290 8.708 8.868 -0.0357 0.0017 -0.3614 56811TIP3 OH280495 8.126 6.405 9.478 -0.2514 -0.1856 -0.5829 56811TIP3 H180496 8.173 6.446 9.406 -0.1373 0.5024 -0.1292 56811TIP3 H280497 8.144 6.311 9.469 -2.1374 -0.4213 -2.8054 56812TIP3 OH280498 3.043 4.690 9.794 -0.0205 -0.4471 0.1636 56812TIP3 H180499 3.000 4.771 9.766 -2.2740 -1.6680 -0.1734 56812TIP3 H280500 3.043 4.694 9.890 -0.3430 -0.1419 0.1522 56813TIP3 OH280501 9.829 7.620 13.541 -0.1878 0.4933 -0.0796 56813TIP3 H180502 9.735 7.641 13.535 -0.1444 1.3576 1.7537 56813TIP3 H280503 9.869 7.674 13.473 -0.7426 2.2235 0.9057 56814TIP3 OH280504 5.428 0.302 10.044 -0.5472 -0.1171 0.4027 56814TIP3 H180505 5.399 0.315 9.954 -1.4676 0.8834 0.8162 56814TIP3 H280506 5.460 0.388 10.071 -2.0368 0.1044 1.6153 56815TIP3 OH280507 4.526 5.384 8.184 0.0409 -0.1552 -0.5963 56815TIP3 H180508 4.550 5.337 8.264 2.8182 0.9905 -0.6310 56815TIP3 H280509 4.588 5.354 8.118 -0.2191 1.1474 -1.4847 56816TIP3 OH280510 8.515 2.462 9.960 0.6139 0.3312 0.0115 56816TIP3 H180511 8.549 2.414 10.036 -0.9013 1.7731 1.6801 56816TIP3 H280512 8.434 2.417 9.938 -0.3429 1.5085 1.0084 56817TIP3 OH280513 1.147 7.154 13.067 0.1856 0.2159 0.5410 56817TIP3 H180514 1.129 7.176 13.158 0.1761 1.6106 0.2167 56817TIP3 H280515 1.242 7.153 13.060 0.1854 0.1776 0.5405 56818TIP3 OH280516 7.939 7.555 12.794 -0.2137 0.2852 0.1161 56818TIP3 H180517 7.946 7.592 12.882 1.0292 0.2932 0.0297 56818TIP3 H280518 7.930 7.631 12.736 0.0041 0.3378 0.1493 56819TIP3 OH280519 7.255 11.054 14.819 0.2005 -0.1644 0.1433 56819TIP3 H180520 7.268 10.991 14.890 -0.5695 0.7060 1.0975 56819TIP3 H280521 7.171 11.096 14.839 -0.5123 -0.5596 -1.8170 56820TIP3 OH280522 4.424 8.575 7.696 -0.4238 -0.0435 0.1417 56820TIP3 H180523 4.403 8.599 7.786 -2.5582 2.2144 -0.8423 56820TIP3 H280524 4.424 8.658 7.648 0.2898 -1.2116 -2.0287 56821TIP3 OH280525 3.051 9.505 8.533 0.1298 -0.4510 0.3869 56821TIP3 H180526 2.998 9.582 8.510 1.5735 0.1454 -1.1814 56821TIP3 H280527 3.093 9.529 8.615 -1.4444 -0.6554 1.2829 56822TIP3 OH280528 3.575 8.656 11.325 -0.7258 -0.4544 0.5974 56822TIP3 H180529 3.606 8.587 11.266 0.5865 -0.1289 0.8703 56822TIP3 H280530 3.517 8.710 11.271 0.8383 0.1382 -0.5728 56823TIP3 OH280531 3.101 11.484 9.777 -0.3111 -0.0048 -0.0637 56823TIP3 H180532 3.190 11.491 9.743 -0.0815 0.6739 0.6477 56823TIP3 H280533 3.101 11.538 9.856 -1.6384 0.8482 -0.6048 56824TIP3 OH280534 11.276 10.535 11.506 0.2457 -0.1490 -0.1878 56824TIP3 H180535 11.351 10.567 11.455 0.7707 -0.5080 0.3369 56824TIP3 H280536 11.263 10.600 11.574 -0.3768 0.2668 -0.7004 56825TIP3 OH280537 2.613 10.416 7.395 0.5799 0.1866 -0.5831 56825TIP3 H180538 2.689 10.450 7.441 0.2269 -1.2361 1.2074 56825TIP3 H280539 2.551 10.489 7.394 2.2215 1.6516 -2.8814 56826TIP3 OH280540 0.738 1.959 11.654 0.2718 0.0389 0.2876 56826TIP3 H180541 0.718 2.052 11.655 1.0271 0.2495 -1.0371 56826TIP3 H280542 0.740 1.936 11.561 -0.0196 -1.3332 0.5852 56827TIP3 OH280543 6.929 6.705 13.574 0.4188 0.2917 -0.1436 56827TIP3 H180544 6.958 6.792 13.547 0.3555 0.2351 -0.3914 56827TIP3 H280545 6.948 6.702 13.668 -0.2020 0.8168 0.0010 56828TIP3 OH280546 4.652 6.218 10.617 0.5453 0.7587 -0.0202 56828TIP3 H180547 4.675 6.275 10.544 0.6788 -0.7181 -1.1815 56828TIP3 H280548 4.725 6.156 10.623 0.7985 1.1769 1.7469 56829TIP3 OH280549 7.221 11.082 9.763 -1.1152 0.4720 0.0271 56829TIP3 H180550 7.218 11.149 9.831 -1.4939 0.8932 -0.3964 56829TIP3 H280551 7.273 11.121 9.693 -1.0860 0.2062 -0.1000 56830TIP3 OH280552 11.305 4.105 9.540 -0.2768 0.9457 -0.8558 56830TIP3 H180553 11.321 4.196 9.566 1.8139 0.4213 -0.0692 56830TIP3 H280554 11.296 4.058 9.623 -1.6229 0.4614 -1.2589 56831TIP3 OH280555 8.334 4.039 14.024 -0.5151 -0.2172 -0.4987 56831TIP3 H180556 8.426 4.064 14.021 -1.0986 2.0573 -2.3269 56831TIP3 H280557 8.286 4.122 14.017 -2.6879 -1.4597 -1.3360 56832TIP3 OH280558 3.223 4.612 9.032 -0.3187 -0.3612 -0.1374 56832TIP3 H180559 3.138 4.591 9.069 -0.3188 0.2775 0.2438 56832TIP3 H280560 3.243 4.700 9.065 0.3587 -0.3873 -0.4474 56833TIP3 OH280561 0.332 2.991 13.471 0.1576 -0.0360 -0.2192 56833TIP3 H180562 0.398 3.055 13.445 0.6410 0.1501 1.3769 56833TIP3 H280563 0.260 3.045 13.505 0.5589 -0.3013 1.1125 56834TIP3 OH280564 10.863 5.933 9.003 0.7591 -0.0836 0.3947 56834TIP3 H180565 10.874 5.922 8.909 0.5404 -0.9557 0.4618 56834TIP3 H280566 10.786 5.988 9.012 2.1526 2.0569 0.0308 56835TIP3 OH280567 0.828 9.000 9.849 -0.6869 -0.0084 0.2200 56835TIP3 H180568 0.845 8.906 9.854 -1.6091 -0.1208 1.6927 56835TIP3 H280569 0.911 9.041 9.872 -0.5931 -0.4721 0.7075 56836TIP3 OH280570 1.111 1.367 11.951 0.2125 -0.1735 0.2135 56836TIP3 H180571 1.030 1.336 11.991 0.7927 -1.2308 0.6169 56836TIP3 H280572 1.156 1.415 12.021 -1.7058 3.8008 -0.9913 56837TIP3 OH280573 6.496 11.110 13.753 0.0309 0.3841 0.5163 56837TIP3 H180574 6.411 11.105 13.709 0.3081 1.6552 -0.2129 56837TIP3 H280575 6.515 11.020 13.779 -1.2676 -0.0066 0.1755 56838TIP3 OH280576 2.542 0.429 10.958 0.1841 -0.1684 0.5104 56838TIP3 H180577 2.587 0.351 10.925 -0.0012 -0.0080 -0.1358 56838TIP3 H280578 2.461 0.396 10.997 0.6944 -0.4240 1.3858 56839TIP3 OH280579 8.327 4.228 14.638 0.2264 -0.1450 -0.3959 56839TIP3 H180580 8.338 4.314 14.598 2.9613 -0.3174 -0.2329 56839TIP3 H280581 8.409 4.213 14.685 -1.0377 -1.9349 1.4163 56840TIP3 OH280582 3.445 10.719 12.840 -0.0687 0.2416 0.3280 56840TIP3 H180583 3.509 10.740 12.909 -1.2212 1.7802 0.9981 56840TIP3 H280584 3.481 10.759 12.761 0.0867 0.5967 0.5754 56841TIP3 OH280585 3.117 11.453 8.370 0.2190 -0.3026 -0.2462 56841TIP3 H180586 3.027 11.486 8.365 1.0664 2.2579 -0.3984 56841TIP3 H280587 3.108 11.358 8.377 -2.5374 -0.0142 1.5656 56842TIP3 OH280588 3.956 1.460 12.389 -0.5445 0.1464 0.5280 56842TIP3 H180589 3.959 1.520 12.463 0.4472 -2.1629 2.4705 56842TIP3 H280590 3.953 1.517 12.312 0.9154 2.6600 2.2160 56843TIP3 OH280591 8.736 5.955 14.347 0.2099 0.1422 0.3858 56843TIP3 H180592 8.679 5.968 14.423 0.5970 1.6499 0.4439 56843TIP3 H280593 8.736 6.039 14.301 -0.2217 -0.8062 -1.4619 56844TIP3 OH280594 7.803 5.404 15.081 -0.1118 -0.4353 0.0616 56844TIP3 H180595 7.780 5.495 15.061 0.0768 -0.5531 -0.7566 56844TIP3 H280596 7.719 5.359 15.091 -0.2456 0.2876 2.8773 56845TIP3 OH280597 9.786 6.683 9.630 0.0075 -0.1349 -0.1072 56845TIP3 H180598 9.854 6.676 9.697 -0.0698 1.7019 0.2022 56845TIP3 H280599 9.758 6.592 9.615 2.0332 -0.8701 0.2337 56846TIP3 OH280600 9.550 1.809 12.871 -0.0827 0.5242 0.5776 56846TIP3 H180601 9.540 1.860 12.952 -0.1061 -0.9808 1.5748 56846TIP3 H280602 9.636 1.834 12.837 -0.3033 1.5707 0.7690 56847TIP3 OH280603 6.815 9.028 13.979 -0.3955 -0.6351 -0.5172 56847TIP3 H180604 6.795 9.014 13.886 -0.1513 0.9632 -0.8535 56847TIP3 H280605 6.732 9.012 14.024 -0.8722 -0.1327 -1.1846 56848TIP3 OH280606 11.181 4.544 14.248 -0.2235 0.1479 0.6608 56848TIP3 H180607 11.241 4.485 14.293 1.7719 -0.4569 -2.4963 56848TIP3 H280608 11.137 4.490 14.184 -2.0741 1.1951 0.9725 56849TIP3 OH280609 11.421 4.886 8.942 0.0931 -0.1865 0.4347 56849TIP3 H180610 11.416 4.806 8.890 0.0285 0.6477 -0.9093 56849TIP3 H280611 11.506 4.924 8.918 0.5242 -0.2797 1.7307 56850TIP3 OH280612 6.544 1.981 11.391 -0.2837 -0.4592 1.0644 56850TIP3 H180613 6.605 2.018 11.455 -1.3574 1.5765 1.0100 56850TIP3 H280614 6.586 1.996 11.306 0.1873 -1.2029 1.1673 56851TIP3 OH280615 2.440 0.278 10.321 0.6206 -0.1867 0.1249 56851TIP3 H180616 2.365 0.270 10.380 -0.0150 0.9464 -0.4885 56851TIP3 H280617 2.504 0.214 10.354 -0.6821 -1.3366 0.5352 56852TIP3 OH280618 5.679 0.225 8.716 0.0411 0.1013 0.8148 56852TIP3 H180619 5.674 0.204 8.809 -1.5323 0.2671 0.7991 56852TIP3 H280620 5.644 0.148 8.671 0.0256 0.3372 0.4124 56853TIP3 OH280621 3.726 0.768 10.163 0.0134 0.0410 -0.0211 56853TIP3 H180622 3.656 0.803 10.219 0.7277 3.3823 -0.9910 56853TIP3 H280623 3.697 0.787 10.074 1.6073 0.4270 -0.4820 56854TIP3 OH280624 4.218 9.640 9.743 1.0620 0.2514 -0.3191 56854TIP3 H180625 4.199 9.681 9.827 -2.4579 -0.1631 -0.7814 56854TIP3 H280626 4.288 9.577 9.763 -1.0277 -1.3608 2.8652 56855TIP3 OH280627 6.781 10.829 11.595 0.6095 -0.2829 -0.3069 56855TIP3 H180628 6.821 10.915 11.608 -0.5751 -0.1321 3.6991 56855TIP3 H280629 6.843 10.768 11.635 -0.0609 -0.8750 -0.1563 56856TIP3 OH280630 5.441 6.408 12.550 0.0203 -0.6576 -0.0325 56856TIP3 H180631 5.416 6.369 12.466 0.9864 -1.3701 -0.0134 56856TIP3 H280632 5.448 6.333 12.610 0.1938 -0.2544 0.4586 56857TIP3 OH280633 7.752 7.199 14.645 -0.0644 0.3611 0.3255 56857TIP3 H180634 7.663 7.165 14.642 -0.2010 0.5206 1.7958 56857TIP3 H280635 7.807 7.123 14.629 -0.4605 0.3074 -0.8419 56858TIP3 OH280636 4.241 2.876 11.129 -0.6852 0.1218 0.2174 56858TIP3 H180637 4.148 2.892 11.120 -0.3588 1.6349 -0.8728 56858TIP3 H280638 4.268 2.840 11.045 -0.2748 -0.2544 0.5021 56859TIP3 OH280639 0.210 4.753 14.210 0.0632 0.2243 -0.0625 56859TIP3 H180640 0.129 4.704 14.200 0.7795 -0.7352 -1.4762 56859TIP3 H280641 0.211 4.815 14.137 1.1485 -0.6044 -0.7823 56860TIP3 OH280642 6.316 10.413 12.311 0.3574 0.1920 -0.5102 56860TIP3 H180643 6.365 10.477 12.260 -0.1654 0.6201 -0.4874 56860TIP3 H280644 6.382 10.350 12.341 0.6237 -0.3107 -2.0522 56861TIP3 OH280645 8.002 4.801 9.812 0.1028 -0.2356 0.5597 56861TIP3 H180646 8.034 4.710 9.812 0.8023 -0.0800 -1.8229 56861TIP3 H280647 7.922 4.799 9.864 0.4243 -2.0898 1.0598 56862TIP3 OH280648 5.553 4.472 14.108 0.1310 -0.1937 -0.6309 56862TIP3 H180649 5.584 4.382 14.117 -1.7933 -0.8744 -0.3290 56862TIP3 H280650 5.509 4.474 14.022 -1.8203 -0.2322 0.3077 56863TIP3 OH280651 1.307 2.412 14.297 0.0735 0.2581 -0.0949 56863TIP3 H180652 1.294 2.327 14.338 0.4889 0.0543 -0.3762 56863TIP3 H280653 1.325 2.392 14.205 1.4452 0.5668 0.0882 56864TIP3 OH280654 8.450 0.396 9.439 0.4482 0.4829 0.0156 56864TIP3 H180655 8.364 0.367 9.409 0.6074 -0.3760 0.3725 56864TIP3 H280656 8.496 0.422 9.359 0.0454 0.4578 -0.2278 56865TIP3 OH280657 2.294 9.443 10.074 0.4216 0.0436 0.0383 56865TIP3 H180658 2.371 9.405 10.031 0.9751 0.8538 0.2863 56865TIP3 H280659 2.240 9.368 10.097 0.7995 -0.4934 -0.7784 56866TIP3 OH280660 5.216 7.162 13.050 -0.0277 -0.0851 0.2410 56866TIP3 H180661 5.211 7.142 13.144 0.0141 -1.6061 -0.0593 56866TIP3 H280662 5.250 7.083 13.010 -0.9225 0.2074 -1.1903 56867TIP3 OH280663 1.086 2.493 11.978 -0.7522 0.1079 0.1214 56867TIP3 H180664 1.151 2.491 11.908 1.0627 1.2916 1.6548 56867TIP3 H280665 1.056 2.403 11.986 0.4338 -0.4045 -0.8989 56868TIP3 OH280666 8.926 0.219 11.594 -0.4416 0.0225 -0.8286 56868TIP3 H180667 9.012 0.255 11.571 -0.8978 -0.0189 -2.7769 56868TIP3 H280668 8.940 0.125 11.600 -0.0713 0.1380 0.3001 56869TIP3 OH280669 7.093 5.984 7.608 0.1165 0.9187 -0.1887 56869TIP3 H180670 7.051 5.905 7.642 -2.6616 1.4548 -2.0090 56869TIP3 H280671 7.147 5.953 7.535 -1.8275 0.6850 -1.6196 56870TIP3 OH280672 10.012 11.233 8.617 -0.2877 0.0954 0.0305 56870TIP3 H180673 10.066 11.221 8.695 -1.8096 -0.4070 1.0653 56870TIP3 H280674 10.012 11.328 8.602 -0.3895 0.2554 0.9824 56871TIP3 OH280675 7.666 7.340 13.993 -0.1768 -0.7062 0.1450 56871TIP3 H180676 7.623 7.267 14.036 -1.8150 -0.7730 -1.4623 56871TIP3 H280677 7.630 7.339 13.904 0.8843 1.1465 -0.3515 56872TIP3 OH280678 10.637 4.317 12.475 0.2262 0.1126 -0.2112 56872TIP3 H180679 10.650 4.363 12.392 0.0135 -0.1670 -0.4006 56872TIP3 H280680 10.686 4.235 12.466 1.3796 0.7066 0.4825 56873TIP3 OH280681 4.503 2.620 10.650 0.1853 -0.5152 -0.4023 56873TIP3 H180682 4.567 2.576 10.706 0.5579 -1.4244 -1.4981 56873TIP3 H280683 4.554 2.679 10.596 0.4360 -2.5687 -2.5726 56874TIP3 OH280684 11.224 8.104 11.228 0.2210 -0.0840 0.5795 56874TIP3 H180685 11.221 8.011 11.204 1.1383 -0.7157 2.6642 56874TIP3 H280686 11.316 8.119 11.251 -0.2394 0.8768 1.8882 56875TIP3 OH280687 3.445 6.860 10.823 0.2972 -0.1146 0.6823 56875TIP3 H180688 3.454 6.954 10.807 0.4678 -0.3402 -0.6694 56875TIP3 H280689 3.521 6.837 10.878 1.1053 0.2762 -0.2387 56876TIP3 OH280690 8.729 9.000 7.452 0.3967 0.1067 -0.7337 56876TIP3 H180691 8.745 9.081 7.406 -0.0490 0.0121 -1.0655 56876TIP3 H280692 8.635 9.003 7.474 0.1756 -0.6951 -1.5017 56877TIP3 OH280693 10.507 5.834 8.566 0.6964 0.3525 0.5271 56877TIP3 H180694 10.583 5.889 8.546 -0.4257 1.4603 -0.8492 56877TIP3 H280695 10.479 5.800 8.481 -1.5321 1.5661 0.7018 56878TIP3 OH280696 3.692 1.945 13.884 0.7167 0.3611 -0.2842 56878TIP3 H180697 3.681 1.850 13.879 -1.0850 0.4364 1.1477 56878TIP3 H280698 3.605 1.980 13.865 1.2440 1.7119 -0.2943 56879TIP3 OH280699 6.984 10.413 12.636 0.1067 0.1226 0.4379 56879TIP3 H180700 6.911 10.468 12.609 0.3341 -0.6781 -2.1345 56879TIP3 H280701 6.944 10.328 12.657 0.0413 0.4592 1.7392 56880TIP3 OH280702 1.480 10.504 10.710 -0.5040 0.0888 -0.6846 56880TIP3 H180703 1.439 10.507 10.796 0.2956 1.7222 -0.3152 56880TIP3 H280704 1.563 10.459 10.724 -0.0256 1.0233 -0.4084 56881TIP3 OH280705 3.843 2.967 12.983 -0.2594 -0.2371 0.2000 56881TIP3 H180706 3.800 2.961 13.069 1.8263 -0.7070 1.2721 56881TIP3 H280707 3.830 3.057 12.955 -3.1925 -0.7118 -0.2660 56882TIP3 OH280708 1.521 0.687 14.120 0.2905 0.6062 0.1341 56882TIP3 H180709 1.509 0.613 14.060 1.3430 -0.1680 0.8470 56882TIP3 H280710 1.614 0.683 14.145 -0.4560 -0.0956 3.0835 56883TIP3 OH280711 3.395 10.652 12.257 -0.1741 -0.2133 0.4661 56883TIP3 H180712 3.404 10.557 12.272 -0.3881 -0.5186 -1.2031 56883TIP3 H280713 3.470 10.675 12.203 0.7170 0.9096 2.0937 56884TIP3 OH280714 9.601 6.882 11.689 0.4227 -0.2648 0.3198 56884TIP3 H180715 9.606 6.976 11.710 0.8627 -0.2041 -0.0354 56884TIP3 H280716 9.676 6.844 11.735 -0.4069 -0.6360 1.4045 56885TIP3 OH280717 10.496 2.502 12.680 -0.5335 0.1210 -0.0627 56885TIP3 H180718 10.470 2.585 12.640 -2.9097 0.4054 1.8141 56885TIP3 H280719 10.433 2.489 12.751 2.0869 -1.3820 2.2005 56886TIP3 OH280720 8.558 2.896 8.107 -0.1117 0.1410 0.6699 56886TIP3 H180721 8.599 2.964 8.161 2.4978 -0.1664 -0.7788 56886TIP3 H280722 8.597 2.907 8.020 -3.2444 -0.1749 -0.9117 56887TIP3 OH280723 2.041 5.034 9.578 0.2233 -0.3825 0.2558 56887TIP3 H180724 2.085 5.119 9.579 0.3213 -0.2911 -2.7693 56887TIP3 H280725 1.970 5.045 9.514 -0.4032 -2.2949 0.5577 56888TIP3 OH280726 1.187 10.423 14.853 -0.4039 -0.2698 -0.0312 56888TIP3 H180727 1.273 10.460 14.833 -0.0943 -0.4682 0.8867 56888TIP3 H280728 1.204 10.331 14.874 -1.1759 -0.9905 -2.3068 56889TIP3 OH280729 8.263 6.421 13.995 -0.1898 0.2883 -0.7291 56889TIP3 H180730 8.214 6.390 13.919 -0.0947 -1.8760 0.0331 56889TIP3 H280731 8.224 6.375 14.069 -0.8277 2.9419 0.7277 56890TIP3 OH280732 10.269 5.197 10.621 -0.1124 -0.6456 0.2129 56890TIP3 H180733 10.295 5.268 10.562 0.0179 -0.1848 0.8174 56890TIP3 H280734 10.348 5.143 10.629 -0.7658 -2.0351 -1.8490 56891TIP3 OH280735 2.167 5.860 13.361 0.3295 -0.0669 -0.1641 56891TIP3 H180736 2.136 5.950 13.372 -1.1669 -0.5259 -0.3996 56891TIP3 H280737 2.170 5.825 13.450 0.3789 0.0388 -0.1232 56892TIP3 OH280738 4.375 3.077 9.127 0.5785 -0.1968 0.0127 56892TIP3 H180739 4.309 3.087 9.196 0.2224 0.3119 -0.3985 56892TIP3 H280740 4.340 3.126 9.053 0.9295 -0.7967 -0.5556 56893TIP3 OH280741 4.040 11.399 11.620 -0.0340 0.2220 -0.1037 56893TIP3 H180742 4.036 11.347 11.540 0.1290 0.7715 -0.4707 56893TIP3 H280743 4.079 11.340 11.685 -1.2848 -0.6474 -0.0874 56894TIP3 OH280744 9.826 4.523 8.654 -0.0597 0.5800 0.0871 56894TIP3 H180745 9.775 4.529 8.574 1.2982 -0.4441 -0.8836 56894TIP3 H280746 9.765 4.487 8.719 -0.3126 -1.7600 -1.3350 56895TIP3 OH280747 2.349 8.893 10.234 -0.1152 -0.7331 -0.3298 56895TIP3 H180748 2.384 8.816 10.279 0.1680 -0.0608 0.6352 56895TIP3 H280749 2.424 8.930 10.187 0.0011 -0.4373 0.0878 56896TIP3 OH280750 5.373 11.294 12.916 0.3813 -0.2122 0.0042 56896TIP3 H180751 5.390 11.234 12.843 1.0878 -1.1427 0.9093 56896TIP3 H280752 5.457 11.336 12.933 0.0963 0.3856 -0.0464 56897TIP3 OH280753 1.295 0.741 14.937 0.4663 0.0461 0.2937 56897TIP3 H180754 1.269 0.650 14.930 -1.0599 0.2800 2.1804 56897TIP3 H280755 1.219 0.791 14.907 0.9144 0.7256 0.2496 56898TIP3 OH280756 10.381 6.855 12.588 0.3787 -0.3291 0.6918 56898TIP3 H180757 10.456 6.823 12.537 1.7605 1.7269 1.2788 56898TIP3 H280758 10.354 6.935 12.542 0.0071 0.1578 1.7328 56899TIP3 OH280759 5.911 9.089 11.067 -0.1973 -0.5349 -0.5953 56899TIP3 H180760 5.990 9.122 11.109 -0.8255 0.8854 -0.4369 56899TIP3 H280761 5.942 9.026 11.002 1.0049 -0.4770 -0.0953 56900TIP3 OH280762 4.762 9.621 7.907 0.0753 -0.0241 -0.0196 56900TIP3 H180763 4.728 9.594 7.992 -0.5535 0.7182 -0.0233 56900TIP3 H280764 4.709 9.572 7.844 0.1503 -0.1379 0.0064 56901TIP3 OH280765 1.513 10.411 12.662 0.4589 -0.4221 -0.0746 56901TIP3 H180766 1.585 10.423 12.724 1.3116 -0.6369 -0.9899 56901TIP3 H280767 1.475 10.498 12.652 -1.6680 -0.8134 2.9792 56902TIP3 OH280768 4.586 11.118 9.191 -0.3911 0.2079 -0.0565 56902TIP3 H180769 4.532 11.097 9.114 -0.0080 -0.4318 -0.1554 56902TIP3 H280770 4.525 11.110 9.265 -0.9045 1.3842 -0.3304 56903TIP3 OH280771 7.138 8.905 9.129 -0.2463 -0.0365 -0.2382 56903TIP3 H180772 7.195 8.979 9.106 -1.3842 1.8997 2.5766 56903TIP3 H280773 7.054 8.946 9.150 -1.1108 -2.2389 0.8552 56904TIP3 OH280774 3.957 7.289 10.473 -0.6112 0.2039 0.4032 56904TIP3 H180775 3.958 7.382 10.452 0.7637 0.1207 0.0252 56904TIP3 H280776 4.001 7.247 10.399 0.2736 -0.5661 1.3334 56905TIP3 OH280777 5.947 11.553 15.319 -0.4422 -0.1480 -0.0944 56905TIP3 H180778 5.857 11.565 15.349 -0.3814 -1.1600 0.5450 56905TIP3 H280779 5.945 11.577 15.227 -1.0743 1.1172 0.2260 56906TIP3 OH280780 8.732 3.919 11.060 0.2531 0.2828 0.1490 56906TIP3 H180781 8.747 3.999 11.110 0.8459 0.6426 -0.5721 56906TIP3 H280782 8.687 3.948 10.981 -0.1508 -0.1937 0.2021 56907TIP3 OH280783 2.587 10.940 12.705 -0.3892 -0.4091 0.2375 56907TIP3 H180784 2.637 10.892 12.771 1.6418 -0.7661 -1.4744 56907TIP3 H280785 2.576 10.878 12.633 -0.9956 0.5213 -0.4929 56908TIP3 OH280786 4.745 10.749 12.521 -0.3567 0.4432 0.4584 56908TIP3 H180787 4.827 10.785 12.554 0.9723 0.3420 -2.3975 56908TIP3 H280788 4.707 10.821 12.470 -1.9741 0.4085 1.5530 56909TIP3 OH280789 11.401 3.836 10.035 -0.0218 0.3703 0.4325 56909TIP3 H180790 11.461 3.765 10.056 -0.8881 -0.0954 1.4329 56909TIP3 H280791 11.457 3.911 10.017 0.8698 -0.2777 0.4907 56910TIP3 OH280792 8.712 10.109 9.444 -0.2243 -0.3559 -0.1245 56910TIP3 H180793 8.705 10.183 9.504 2.7413 0.6769 -0.8544 56910TIP3 H280794 8.696 10.148 9.358 -1.1287 -1.1104 -0.2995 56911TIP3 OH280795 9.136 7.308 13.844 -0.2599 -0.2518 -0.1484 56911TIP3 H180796 9.197 7.274 13.909 -1.5071 0.0024 1.1851 56911TIP3 H280797 9.181 7.384 13.806 1.2771 -1.5193 -1.0131 56912TIP3 OH280798 11.448 10.239 12.875 -0.3338 0.2771 -0.0801 56912TIP3 H180799 11.483 10.307 12.817 0.6198 -0.8339 -0.8681 56912TIP3 H280800 11.432 10.165 12.817 1.7027 -1.2666 1.1862 56913TIP3 OH280801 5.771 7.937 11.801 -0.0046 -0.2038 0.2626 56913TIP3 H180802 5.827 7.943 11.879 0.0452 -1.6335 0.3719 56913TIP3 H280803 5.733 8.024 11.791 0.2794 0.0984 1.6679 56914TIP3 OH280804 5.132 8.730 7.837 0.3462 -0.3021 -0.0513 56914TIP3 H180805 5.124 8.635 7.829 -1.6875 -0.0744 -1.5518 56914TIP3 H280806 5.121 8.763 7.748 -0.2075 1.3927 0.5869 56915TIP3 OH280807 10.896 0.325 9.317 -0.1204 0.3666 0.2334 56915TIP3 H180808 10.878 0.397 9.378 0.0668 -0.1355 0.8879 56915TIP3 H280809 10.813 0.312 9.272 -0.2706 0.7292 0.3990 56916TIP3 OH280810 7.815 1.818 10.565 -0.0002 0.1807 0.0710 56916TIP3 H180811 7.791 1.735 10.605 -1.9810 0.0980 -1.1275 56916TIP3 H280812 7.820 1.799 10.471 -1.2808 1.5157 -0.3176 56917TIP3 OH280813 9.778 9.021 9.258 -0.1844 -0.7071 -0.0724 56917TIP3 H180814 9.762 9.092 9.196 -1.4936 -1.1738 -0.2842 56917TIP3 H280815 9.855 8.976 9.224 -0.4278 -0.4896 -0.9406 56918TIP3 OH280816 10.560 0.718 8.928 0.3940 0.1453 0.5010 56918TIP3 H180817 10.621 0.647 8.947 -0.4323 -0.4409 1.0642 56918TIP3 H280818 10.513 0.732 9.010 -1.5937 -0.7908 -0.3997 56919TIP3 OH280819 1.058 9.963 8.792 -0.4203 0.5074 -0.8407 56919TIP3 H180820 1.077 9.883 8.742 1.1923 0.6461 -0.4953 56919TIP3 H280821 0.985 9.939 8.849 0.4762 -0.9495 -0.2515 56920TIP3 OH280822 10.648 7.706 7.238 0.2421 0.0493 -0.3275 56920TIP3 H180823 10.598 7.760 7.177 -3.1414 -0.0131 2.1567 56920TIP3 H280824 10.646 7.619 7.200 -0.0763 0.3777 -1.0804 56921TIP3 OH280825 1.449 0.727 9.059 0.5288 -0.0228 0.1886 56921TIP3 H180826 1.364 0.697 9.027 -0.7803 1.6476 1.8741 56921TIP3 H280827 1.443 0.823 9.058 2.8703 0.1830 -0.7648 56922TIP3 OH280828 4.469 0.309 10.007 -0.0082 0.4832 -0.1996 56922TIP3 H180829 4.410 0.255 10.059 -0.4256 1.8167 0.7896 56922TIP3 H280830 4.535 0.249 9.974 -0.8856 -0.7358 0.2002 56923TIP3 OH280831 11.515 4.985 9.950 -0.3683 0.8328 0.0186 56923TIP3 H180832 11.505 5.004 10.043 -1.7702 0.8032 -0.0954 56923TIP3 H280833 11.585 4.920 9.945 -0.8727 0.1870 1.1458 56924TIP3 OH280834 6.258 1.235 7.867 -0.1977 -0.3125 0.5904 56924TIP3 H180835 6.174 1.277 7.849 -0.1630 0.2507 1.6487 56924TIP3 H280836 6.244 1.186 7.948 0.1077 -1.3788 0.0106 56925TIP3 OH280837 8.221 5.485 9.346 0.7725 -0.0387 0.0786 56925TIP3 H180838 8.309 5.493 9.383 -0.2625 0.4801 2.6171 56925TIP3 H280839 8.168 5.548 9.396 -0.8753 0.3482 -2.0185 56926TIP3 OH280840 7.954 6.399 8.942 -0.7583 -0.0038 -0.0954 56926TIP3 H180841 7.891 6.463 8.974 0.5608 1.3873 -0.1633 56926TIP3 H280842 8.004 6.373 9.020 -0.1051 0.4306 -0.3607 56927TIP3 OH280843 10.799 7.019 9.989 -0.5294 0.2022 0.4444 56927TIP3 H180844 10.729 7.038 10.052 -0.0915 0.3451 0.8996 56927TIP3 H280845 10.824 7.105 9.955 0.5919 0.3661 1.5720 56928TIP3 OH280846 9.438 3.990 9.814 0.4592 -0.4184 -0.2453 56928TIP3 H180847 9.530 3.964 9.806 0.6339 0.3262 -0.7918 56928TIP3 H280848 9.396 3.916 9.857 1.5645 -0.2445 1.1862 56929TIP3 OH280849 1.454 7.764 8.424 -0.4741 -0.5035 -0.0397 56929TIP3 H180850 1.418 7.729 8.506 -0.3169 -1.1000 -0.2198 56929TIP3 H280851 1.437 7.696 8.359 -0.0797 -0.2840 -0.3764 56930TIP3 OH280852 6.748 10.579 8.897 0.1168 -0.2253 -0.0444 56930TIP3 H180853 6.675 10.641 8.900 -0.5092 -0.9469 0.0301 56930TIP3 H280854 6.746 10.536 8.982 -2.1375 -3.2934 -1.4735 56931TIP3 OH280855 7.263 4.199 13.669 0.3462 -0.0579 0.1572 56931TIP3 H180856 7.246 4.291 13.687 -0.4188 0.1435 -1.3979 56931TIP3 H280857 7.334 4.175 13.728 -1.0332 0.8542 2.2907 56932TIP3 OH280858 10.256 8.561 11.134 -0.6101 -0.2600 0.1902 56932TIP3 H180859 10.175 8.612 11.131 0.3276 1.2861 -0.3087 56932TIP3 H280860 10.241 8.489 11.073 -0.6480 1.5806 -2.1316 56933TIP3 OH280861 3.668 9.150 8.540 0.0973 0.5318 0.7537 56933TIP3 H180862 3.680 9.242 8.564 -1.4544 0.6412 1.1957 56933TIP3 H280863 3.627 9.152 8.454 0.5384 0.2359 0.5324 56934TIP3 OH280864 7.502 -0.006 11.809 -0.2202 -0.1025 0.3787 56934TIP3 H180865 7.561 0.035 11.746 -1.2240 2.3682 0.9268 56934TIP3 H280866 7.417 -0.008 11.764 -0.4676 -0.3249 0.8480 56935TIP3 OH280867 7.702 10.350 8.120 0.6386 -0.3268 0.2528 56935TIP3 H180868 7.656 10.420 8.166 0.1636 0.2986 -1.1257 56935TIP3 H280869 7.794 10.372 8.129 0.6805 -1.1237 2.3008 56936TIP3 OH280870 2.286 2.165 10.677 -1.0279 0.3526 -1.0565 56936TIP3 H180871 2.305 2.118 10.596 -1.9024 0.5241 -1.3693 56936TIP3 H280872 2.246 2.100 10.734 -0.1014 0.1458 -0.6233 56937TIP3 OH280873 1.558 9.634 9.831 0.5837 -0.2867 -0.5611 56937TIP3 H180874 1.653 9.642 9.842 0.4146 1.4714 -0.0841 56937TIP3 H280875 1.523 9.716 9.866 -1.3746 -2.1476 2.3225 56938TIP3 OH280876 10.143 0.789 9.690 -0.0540 0.0651 0.5226 56938TIP3 H180877 10.159 0.697 9.714 -0.0789 0.0608 0.5221 56938TIP3 H280878 10.214 0.837 9.734 -0.6770 0.1763 1.4400 56939TIP3 OH280879 0.253 7.121 11.327 0.2622 -0.1173 0.3580 56939TIP3 H180880 0.304 7.132 11.247 -1.2113 2.2322 -0.3534 56939TIP3 H280881 0.275 7.198 11.380 -0.7980 -0.2402 1.0021 56940TIP3 OH280882 1.614 7.933 12.493 -1.0772 -0.5388 0.0446 56940TIP3 H180883 1.550 7.981 12.440 -0.9642 1.2104 1.4117 56940TIP3 H280884 1.563 7.866 12.538 -1.8271 0.3072 0.4824 56941TIP3 OH280885 6.434 6.085 16.115 0.2233 0.2274 -0.4371 56941TIP3 H180886 6.447 6.148 16.045 1.0731 -1.1344 -1.5461 56941TIP3 H280887 6.478 6.005 16.085 -1.7295 -1.2694 0.4123 56942TIP3 OH280888 2.059 0.538 9.618 -0.5977 0.3054 -0.2760 56942TIP3 H180889 2.048 0.555 9.525 1.1995 -0.8158 -0.7511 56942TIP3 H280890 2.114 0.460 9.621 -0.2772 0.5701 1.7328 56943TIP3 OH280891 1.545 6.573 10.533 0.0404 0.0149 0.1441 56943TIP3 H180892 1.516 6.611 10.450 0.7444 -0.5614 -0.3808 56943TIP3 H280893 1.640 6.579 10.530 0.1000 -0.5657 0.6374 56944TIP3 OH280894 3.676 7.617 8.853 0.3626 0.5555 0.0285 56944TIP3 H180895 3.635 7.590 8.770 0.8350 -0.8802 0.2325 56944TIP3 H280896 3.650 7.708 8.864 -3.3993 -0.3764 0.4534 56945TIP3 OH280897 1.666 7.797 9.464 -0.1269 0.4069 -0.1283 56945TIP3 H180898 1.631 7.708 9.466 -1.1677 0.8006 0.7821 56945TIP3 H280899 1.754 7.789 9.500 -1.1028 0.0580 2.4191 56946TIP3 OH280900 8.284 1.086 13.939 0.2407 -0.7584 -0.2937 56946TIP3 H180901 8.279 1.018 14.007 0.5342 0.2652 0.7821 56946TIP3 H280902 8.376 1.087 13.913 0.4698 0.0006 0.5177 56947TIP3 OH280903 9.072 2.840 12.667 -0.2841 -0.4674 -0.5799 56947TIP3 H180904 9.047 2.811 12.579 -1.4525 0.4902 -0.5990 56947TIP3 H280905 9.115 2.765 12.706 -2.3788 -1.9567 -0.9240 56948TIP3 OH280906 0.628 4.598 14.098 -0.4534 -0.2486 0.4352 56948TIP3 H180907 0.590 4.649 14.170 -0.6021 0.5482 -0.1859 56948TIP3 H280908 0.667 4.522 14.140 -0.7731 0.0678 1.3286 56949TIP3 OH280909 9.361 8.910 8.111 0.4930 0.0700 0.0639 56949TIP3 H180910 9.353 8.907 8.016 0.3652 -0.4609 0.0853 56949TIP3 H280911 9.354 9.002 8.134 -1.2125 0.0473 -0.2909 56950TIP3 OH280912 6.767 2.105 7.686 0.4908 0.4329 0.0014 56950TIP3 H180913 6.860 2.091 7.705 0.2110 -0.3223 0.8605 56950TIP3 H280914 6.728 2.018 7.693 -0.4744 0.9071 0.7364 56951TIP3 OH280915 3.958 3.558 14.037 -0.8373 0.4499 0.1901 56951TIP3 H180916 4.027 3.559 13.971 1.1533 -0.1832 2.1360 56951TIP3 H280917 3.964 3.644 14.079 -0.2355 -0.1068 1.2889 56952TIP3 OH280918 0.907 5.810 9.959 0.0899 0.4180 -0.0520 56952TIP3 H180919 0.853 5.887 9.945 -0.5002 0.1573 0.6957 56952TIP3 H280920 0.863 5.762 10.029 -0.0641 -1.0553 -1.0919 56953TIP3 OH280921 6.746 8.960 13.683 -0.0621 0.0093 0.1105 56953TIP3 H180922 6.700 8.969 13.600 1.1075 -0.2468 -0.5790 56953TIP3 H280923 6.839 8.961 13.660 0.2944 0.5849 1.4799 56954TIP3 OH280924 6.549 8.959 14.914 -0.5709 -0.3435 0.4617 56954TIP3 H180925 6.545 9.020 14.841 -0.4478 -0.9640 -0.0730 56954TIP3 H280926 6.459 8.932 14.928 -0.8412 1.0286 1.6435 56955TIP3 OH280927 3.198 4.801 12.967 0.7395 0.2398 -0.1238 56955TIP3 H180928 3.103 4.788 12.963 0.7517 0.0277 0.2198 56955TIP3 H280929 3.209 4.884 13.014 0.7539 -0.5502 1.3376 56956TIP3 OH280930 0.849 10.739 13.236 0.1293 -0.0649 -0.5598 56956TIP3 H180931 0.801 10.730 13.154 -0.3736 -1.7058 -0.1270 56956TIP3 H280932 0.886 10.652 13.252 3.6068 1.1926 -1.0461 56957TIP3 OH280933 4.170 8.226 13.172 0.2544 0.1036 -0.0376 56957TIP3 H180934 4.100 8.161 13.169 -0.7486 0.8815 2.7567 56957TIP3 H280935 4.179 8.256 13.082 -1.2339 -1.8193 -0.9130 56958TIP3 OH280936 7.275 8.201 9.171 -0.1916 0.4034 -0.3963 56958TIP3 H180937 7.238 8.236 9.090 1.7682 0.3687 -1.3686 56958TIP3 H280938 7.304 8.278 9.219 2.8831 0.3842 -1.9260 56959TIP3 OH280939 10.614 11.414 14.758 0.3135 -0.8990 -0.2066 56959TIP3 H180940 10.696 11.427 14.806 -0.0609 0.7952 0.0561 56959TIP3 H280941 10.578 11.502 14.749 -1.0805 -1.5236 -1.0399 56960TIP3 OH280942 8.872 3.134 12.353 0.1576 -0.2447 0.4588 56960TIP3 H180943 8.899 3.199 12.288 1.8533 -0.0584 1.3154 56960TIP3 H280944 8.948 3.123 12.410 -1.0599 -0.9063 2.0220 56961TIP3 OH280945 6.103 11.215 10.281 -0.3219 0.3650 0.3368 56961TIP3 H180946 6.120 11.309 10.279 -2.7529 0.8790 0.6411 56961TIP3 H280947 6.114 11.190 10.372 0.8513 0.2130 0.1679 56962TIP3 OH280948 11.111 7.008 8.436 -0.3519 -0.5510 0.0637 56962TIP3 H180949 11.027 7.012 8.482 -0.0984 -1.8981 0.6968 56962TIP3 H280950 11.098 6.944 8.366 0.6047 -2.1697 1.2755 56963TIP3 OH280951 6.138 5.024 10.773 -0.1324 -0.2954 -0.0212 56963TIP3 H180952 6.072 5.055 10.711 1.7237 1.7289 -1.1297 56963TIP3 H280953 6.110 5.061 10.857 -1.7455 -1.6526 0.1033 56964TIP3 OH280954 7.393 3.083 9.532 0.2666 -0.0237 -0.2817 56964TIP3 H180955 7.454 3.011 9.520 0.7770 0.5778 -1.5042 56964TIP3 H280956 7.392 3.098 9.626 -0.0262 -1.7533 0.0202 56965TIP3 OH280957 8.882 0.840 14.613 -0.2726 -0.1964 -0.0308 56965TIP3 H180958 8.888 0.829 14.708 0.3385 -0.2735 -0.0769 56965TIP3 H280959 8.942 0.775 14.577 1.2154 1.3205 -0.4021 56966TIP3 OH280960 6.141 11.498 10.266 0.0403 0.2702 -0.4531 56966TIP3 H180961 6.178 11.573 10.219 -0.2687 1.1154 0.6053 56966TIP3 H280962 6.120 11.533 10.353 -1.4500 -0.6863 -0.3999 56967TIP3 OH280963 9.267 8.908 13.603 0.3075 0.9617 -0.1507 56967TIP3 H180964 9.222 8.986 13.636 0.6630 0.6616 1.0938 56967TIP3 H280965 9.360 8.929 13.611 0.4178 0.0581 1.0875 56968TIP3 OH280966 5.384 5.877 9.530 0.0750 0.1896 0.0692 56968TIP3 H180967 5.391 5.929 9.449 1.5477 -1.5339 -0.9733 56968TIP3 H280968 5.303 5.827 9.519 -0.5437 1.0807 0.3972 56969TIP3 OH280969 9.264 11.266 8.683 0.1016 -0.0220 -0.5495 56969TIP3 H180970 9.193 11.220 8.638 -0.9234 -0.3942 1.3692 56969TIP3 H280971 9.220 11.325 8.745 1.4561 0.9967 -0.4971 56970TIP3 OH280972 10.994 0.184 14.070 0.0032 0.6969 0.0251 56970TIP3 H180973 11.058 0.115 14.057 0.9278 1.0005 2.4703 56970TIP3 H280974 10.996 0.235 13.989 1.9996 0.0143 -0.3992 56971TIP3 OH280975 11.522 0.297 8.983 -0.0603 0.2496 0.1341 56971TIP3 H180976 11.456 0.232 8.961 0.6666 0.2847 -2.5274 56971TIP3 H280977 11.499 0.374 8.929 1.5910 0.5655 -0.1856 56972TIP3 OH280978 3.296 0.865 12.267 -0.3515 -0.4160 0.2688 56972TIP3 H180979 3.372 0.911 12.301 0.3544 -2.0634 1.0357 56972TIP3 H280980 3.236 0.857 12.341 0.9190 -3.4494 1.1432 56973TIP3 OH280981 3.011 3.395 13.816 -0.2924 -0.1324 -0.2924 56973TIP3 H180982 2.991 3.400 13.909 -2.0449 -0.0804 -0.6384 56973TIP3 H280983 2.933 3.358 13.776 0.3783 -0.0541 -1.7680 56974TIP3 OH280984 3.385 2.425 14.875 0.9960 -0.2754 -0.5117 56974TIP3 H180985 3.361 2.518 14.869 -2.7052 -0.9551 0.7332 56974TIP3 H280986 3.449 2.421 14.946 -1.7844 1.0680 2.3334 56975TIP3 OH280987 1.724 6.032 12.164 0.3294 0.1214 -0.4685 56975TIP3 H180988 1.735 6.052 12.258 -0.0761 -0.6844 -0.2412 56975TIP3 H280989 1.813 6.014 12.134 0.1772 -2.8250 0.5430 56976TIP3 OH280990 5.216 6.096 10.355 0.9997 0.8316 -0.0380 56976TIP3 H180991 5.237 6.012 10.316 1.7779 1.5626 -1.2772 56976TIP3 H280992 5.298 6.146 10.351 0.6516 1.5347 0.9920 56977TIP3 OH280993 9.783 8.080 9.518 -0.0213 0.1582 0.1327 56977TIP3 H180994 9.729 8.158 9.508 -1.2674 -0.6167 0.4887 56977TIP3 H280995 9.720 8.009 9.531 1.0789 -0.8744 0.0397 56978TIP3 OH280996 9.940 1.139 13.434 -0.2728 0.2825 0.0756 56978TIP3 H180997 9.899 1.148 13.520 -2.3626 -0.4248 -0.7563 56978TIP3 H280998 9.890 1.198 13.378 0.5629 0.1818 -0.8001 56979TIP3 OH280999 8.981 7.956 13.738 0.4796 0.3589 -0.9843 56979TIP3 H181000 8.982 7.900 13.815 -1.9846 1.1113 -0.3082 56979TIP3 H281001 9.019 8.038 13.768 0.2650 0.3842 -0.7719 56980TIP3 OH281002 6.549 7.882 10.707 -0.4760 -0.0825 0.0361 56980TIP3 H181003 6.563 7.892 10.801 -0.6445 -0.4218 0.0995 56980TIP3 H281004 6.588 7.798 10.686 -0.5116 -0.0438 -0.1825 56981TIP3 OH281005 2.873 7.391 14.045 -0.1474 0.1205 -0.0352 56981TIP3 H181006 2.968 7.398 14.051 0.0335 -1.6809 -0.0808 56981TIP3 H281007 2.848 7.457 13.981 1.0821 0.5979 -0.0508 56982TIP3 OH281008 1.103 3.504 8.687 0.0271 -0.1317 0.7001 56982TIP3 H181009 1.010 3.492 8.708 -0.7846 1.8210 -1.3692 56982TIP3 H281010 1.105 3.511 8.592 2.2985 0.0160 0.7231 56983TIP3 OH281011 5.411 2.947 15.418 -0.0633 -0.5740 -0.2156 56983TIP3 H181012 5.473 2.899 15.362 0.2108 0.0736 -0.4787 56983TIP3 H281013 5.364 3.004 15.357 0.1894 0.0898 0.2034 56984TIP3 OH281014 1.594 2.334 10.167 0.1812 -0.2419 -0.3523 56984TIP3 H181015 1.633 2.312 10.082 -1.3681 -0.3156 -1.0793 56984TIP3 H281016 1.536 2.260 10.186 0.3841 -0.1438 0.7009 56985TIP3 OH281017 3.475 2.573 11.340 -0.2156 -0.4492 0.1989 56985TIP3 H181018 3.390 2.550 11.379 -0.8475 0.3329 -0.6553 56985TIP3 H281019 3.517 2.627 11.406 -0.8944 0.1205 0.1840 56986TIP3 OH281020 1.981 6.461 11.542 0.1514 -0.0232 0.0603 56986TIP3 H181021 2.026 6.517 11.605 -0.7547 -1.4011 2.0385 56986TIP3 H281022 2.035 6.382 11.538 0.2406 0.0836 -0.9802 56987TIP3 OH281023 10.326 1.102 9.180 -0.0862 -0.6387 -0.0574 56987TIP3 H181024 10.362 1.014 9.192 -0.5782 -0.8956 -0.4567 56987TIP3 H281025 10.238 1.088 9.145 0.0641 0.0201 -0.7317 56988TIP3 OH281026 10.277 8.366 9.628 -0.0826 0.5293 0.2757 56988TIP3 H181027 10.373 8.364 9.623 -0.0726 1.0973 0.2136 56988TIP3 H281028 10.255 8.459 9.624 -0.6657 0.3705 -0.2678 56989TIP3 OH281029 9.127 11.228 7.846 -0.7473 -0.4031 -0.3541 56989TIP3 H181030 9.193 11.212 7.913 -1.8682 0.9303 1.1357 56989TIP3 H281031 9.175 11.269 7.774 0.1052 0.2036 0.5438 56990TIP3 OH281032 11.159 0.831 13.802 -0.2921 -0.0040 -0.0425 56990TIP3 H181033 11.202 0.751 13.833 -1.5074 -1.0518 -0.9524 56990TIP3 H281034 11.230 0.882 13.762 0.8791 0.3428 2.3039 56991TIP3 OH281035 7.518 2.568 8.213 0.2777 0.3754 0.2073 56991TIP3 H181036 7.477 2.491 8.254 0.9315 -0.0038 0.1552 56991TIP3 H281037 7.540 2.624 8.287 0.4458 0.1929 0.2974 56992TIP3 OH281038 9.840 8.852 12.351 0.2093 0.2095 0.1042 56992TIP3 H181039 9.883 8.859 12.436 0.4958 -0.8705 0.0629 56992TIP3 H281040 9.889 8.911 12.294 0.2437 0.6619 0.5953 56993TIP3 OH281041 3.780 0.252 11.392 0.0639 0.0690 -0.2064 56993TIP3 H181042 3.830 0.197 11.331 1.0218 -1.3844 1.7825 56993TIP3 H281043 3.842 0.274 11.461 -0.8951 1.9688 0.1159 56994TIP3 OH281044 2.894 10.490 10.077 -0.0782 -0.1627 -0.2486 56994TIP3 H181045 2.834 10.525 10.143 1.4497 -0.0543 1.1406 56994TIP3 H281046 2.888 10.552 10.004 -0.7118 0.5246 0.3712 56995TIP3 OH281047 8.854 4.201 12.730 0.2052 0.2201 -0.4826 56995TIP3 H181048 8.805 4.272 12.690 0.0829 -0.9648 -2.6368 56995TIP3 H281049 8.930 4.190 12.673 0.8674 -0.5627 0.5222 56996TIP3 OH281050 8.305 1.226 8.547 -0.1829 -0.0336 -0.1688 56996TIP3 H181051 8.228 1.175 8.522 0.1456 0.5936 -2.8437 56996TIP3 H281052 8.289 1.253 8.637 -2.3650 -1.1928 -0.1460 56997TIP3 OH281053 3.098 7.944 13.244 -0.3674 -0.3541 0.3413 56997TIP3 H181054 3.063 7.943 13.333 0.2676 -1.0203 0.5953 56997TIP3 H281055 3.021 7.940 13.188 -0.7486 -0.6472 0.8716 56998TIP3 OH281056 4.251 0.904 12.865 -0.3245 -0.0963 0.8449 56998TIP3 H181057 4.345 0.910 12.852 -0.2383 0.8335 1.7528 56998TIP3 H281058 4.215 0.892 12.777 0.4964 1.6980 0.2196 56999TIP3 OH281059 1.528 0.371 14.233 -0.4968 0.0616 -0.5192 56999TIP3 H181060 1.567 0.426 14.301 0.5665 -1.3028 0.0271 56999TIP3 H281061 1.434 0.384 14.243 -0.4984 -1.2950 2.3428 57000TIP3 OH281062 8.401 6.730 12.532 0.0323 0.0648 0.0522 57000TIP3 H181063 8.435 6.798 12.590 0.3442 0.1099 -0.1794 57000TIP3 H281064 8.323 6.769 12.492 0.0769 0.1989 0.0954 57001TIP3 OH281065 8.128 7.198 9.033 0.0105 -0.3927 0.3442 57001TIP3 H181066 8.116 7.120 9.087 -1.2299 -1.3299 -1.1808 57001TIP3 H281067 8.222 7.200 9.014 0.3514 -0.4311 1.9125 57002TIP3 OH281068 5.271 2.254 12.936 0.0077 -0.8717 -0.0499 57002TIP3 H181069 5.188 2.254 12.888 0.5964 0.6125 -1.1824 57002TIP3 H281070 5.289 2.347 12.951 1.6917 -1.1332 -0.2744 57003TIP3 OH281071 7.798 6.072 13.138 0.0755 0.0406 -0.1490 57003TIP3 H181072 7.711 6.035 13.149 0.6269 -1.2365 0.1113 57003TIP3 H281073 7.783 6.166 13.126 -1.3278 -0.1679 -0.1963 57004TIP3 OH281074 10.527 1.526 8.950 -0.0447 0.2274 -0.2125 57004TIP3 H181075 10.473 1.455 8.983 -1.3108 2.5309 3.1750 57004TIP3 H281076 10.616 1.505 8.981 -0.5672 0.4445 1.5681 57005TIP3 OH281077 0.777 4.623 8.341 0.0899 0.1874 -0.6363 57005TIP3 H181078 0.725 4.696 8.309 0.5283 1.1107 0.6866 57005TIP3 H281079 0.765 4.624 8.436 -0.6909 -2.0884 -0.6406 57006TIP3 OH281080 9.792 7.338 13.957 -0.0601 0.5382 0.1065 57006TIP3 H181081 9.703 7.328 13.989 0.6763 -0.1376 2.0991 57006TIP3 H281082 9.787 7.412 13.895 -1.4334 2.7638 2.6447 57007TIP3 OH281083 4.262 2.221 8.539 0.4432 -0.2517 -0.5783 57007TIP3 H181084 4.235 2.212 8.447 0.2883 0.0410 -0.5618 57007TIP3 H281085 4.204 2.288 8.575 1.2986 0.5212 -0.5879 57008TIP3 OH281086 8.291 4.818 14.864 -0.1478 0.8085 -0.0444 57008TIP3 H181087 8.374 4.828 14.911 1.3616 0.8133 -2.5015 57008TIP3 H281088 8.233 4.882 14.904 0.4325 -0.3086 2.8383 57009TIP3 OH281089 0.996 7.624 13.363 0.4832 0.3553 0.5295 57009TIP3 H181090 1.031 7.617 13.452 0.9703 0.2336 0.3307 57009TIP3 H281091 1.044 7.697 13.325 2.4570 -1.4326 -0.6180 57010TIP3 OH281092 0.228 8.677 10.020 0.4406 -0.4404 0.2220 57010TIP3 H181093 0.182 8.748 9.974 0.1112 -0.4248 0.5711 57010TIP3 H281094 0.205 8.598 9.970 1.3184 -0.2305 -0.5461 57011TIP3 OH281095 4.236 10.029 10.105 0.0690 -0.6453 0.3938 57011TIP3 H181096 4.215 10.121 10.121 0.8003 -0.8002 2.5678 57011TIP3 H281097 4.209 9.984 10.185 0.9658 -2.1130 -0.0895 57012TIP3 OH281098 9.676 7.469 12.716 -0.0680 0.1034 -0.0557 57012TIP3 H181099 9.608 7.531 12.690 1.3884 1.5970 -0.5034 57012TIP3 H281100 9.661 7.454 12.809 -1.1633 0.1772 -0.2066 57013TIP3 OH281101 10.755 0.904 12.013 0.3106 -0.0954 -0.7256 57013TIP3 H181102 10.659 0.907 12.014 0.3279 0.4132 0.6763 57013TIP3 H281103 10.777 0.883 11.922 -1.1285 -0.3521 -1.0367 57014TIP3 OH281104 3.538 5.915 13.658 -0.1562 0.1362 -0.6528 57014TIP3 H181105 3.623 5.949 13.629 -0.1554 1.2264 0.5204 57014TIP3 H281106 3.501 5.872 13.581 1.2206 0.1197 -1.3274 57015TIP3 OH281107 2.069 8.681 9.527 0.0163 0.3727 0.3096 57015TIP3 H181108 2.130 8.736 9.576 -0.3915 0.8733 0.2706 57015TIP3 H281109 2.124 8.636 9.463 0.2944 1.1517 -0.0174 57016TIP3 OH281110 4.390 3.968 14.996 0.1702 -0.5386 -0.1659 57016TIP3 H181111 4.448 3.907 15.040 -0.3014 -1.5309 -0.8950 57016TIP3 H281112 4.406 3.955 14.903 0.8471 1.2241 -0.3377 57017TIP3 OH281113 6.576 9.424 11.175 0.0711 0.3702 -0.8851 57017TIP3 H181114 6.626 9.496 11.213 0.4212 -0.6490 0.6628 57017TIP3 H281115 6.631 9.347 11.188 -0.4750 -0.2566 -2.1449 57018TIP3 OH281116 1.246 0.415 14.700 -0.6135 0.1979 0.2412 57018TIP3 H181117 1.150 0.413 14.703 -0.7584 2.9892 0.0102 57018TIP3 H281118 1.272 0.420 14.792 -0.6145 -1.4315 0.3490 57019TIP3 OH281119 3.194 7.348 12.124 -0.1080 0.1839 -0.2874 57019TIP3 H181120 3.157 7.410 12.187 0.4458 0.2426 -0.0104 57019TIP3 H281121 3.156 7.374 12.040 -2.7073 -1.3438 0.2990 57020TIP3 OH281122 8.826 6.703 7.918 -0.3444 0.2531 0.3393 57020TIP3 H181123 8.829 6.687 7.824 -1.6382 0.5476 0.2277 57020TIP3 H281124 8.915 6.685 7.948 0.1284 0.3070 -0.9551 57021TIP3 OH281125 8.603 9.960 14.391 0.3288 -0.1224 -0.1385 57021TIP3 H181126 8.647 9.880 14.362 1.2776 0.3828 -0.1485 57021TIP3 H281127 8.533 9.974 14.327 -0.3886 -1.3882 0.3413 57022TIP3 OH281128 4.418 5.447 13.821 0.5739 0.1469 0.5262 57022TIP3 H181129 4.484 5.490 13.766 1.8202 -1.2012 0.8820 57022TIP3 H281130 4.450 5.357 13.830 -2.1028 -1.0346 -0.5354 57023TIP3 OH281131 3.799 7.397 11.073 0.2165 -0.2588 0.2064 57023TIP3 H181132 3.822 7.490 11.075 -0.8600 -0.0011 1.0313 57023TIP3 H281133 3.884 7.352 11.075 0.7338 0.6719 2.7746 57024TIP3 OH281134 6.154 9.022 12.386 -0.2986 -0.1284 -0.4345 57024TIP3 H181135 6.237 9.045 12.426 -0.0257 -0.1189 -1.0025 57024TIP3 H281136 6.163 8.930 12.363 -0.6880 -0.3048 0.0846 57025TIP3 OH281137 9.412 7.608 9.407 -0.7589 -0.5025 -0.1189 57025TIP3 H181138 9.484 7.604 9.344 -2.1657 -0.2061 -1.8052 57025TIP3 H281139 9.339 7.565 9.363 -1.8611 -0.0818 1.2255 57026TIP3 OH281140 7.958 2.696 9.353 0.4018 0.0721 0.1821 57026TIP3 H181141 8.025 2.747 9.400 -0.2061 -0.3063 1.5110 57026TIP3 H281142 7.978 2.605 9.374 -0.1577 -0.0752 0.0933 57027TIP3 OH281143 0.614 9.955 10.564 -0.0725 0.1460 0.0811 57027TIP3 H181144 0.582 9.884 10.620 0.2705 -1.1827 -1.3074 57027TIP3 H281145 0.623 9.914 10.477 -2.1100 2.4784 -1.3707 57028TIP3 OH281146 1.890 3.224 10.678 -0.3487 0.8192 -0.2708 57028TIP3 H181147 1.839 3.189 10.606 -0.8288 -1.8330 1.2363 57028TIP3 H281148 1.981 3.216 10.649 -0.5611 0.3465 -0.8223 57029TIP3 OH281149 7.497 8.661 14.404 0.0172 -0.6701 -0.5522 57029TIP3 H181150 7.407 8.639 14.429 -0.3236 0.9330 -0.2374 57029TIP3 H281151 7.506 8.629 14.315 -0.4080 -2.0472 -0.1288 57030TIP3 OH281152 10.776 0.672 11.620 -0.2141 -0.1463 -0.4042 57030TIP3 H181153 10.690 0.650 11.657 -0.4557 0.4054 -0.6281 57030TIP3 H281154 10.838 0.622 11.673 -0.3957 1.8512 1.8983 57031TIP3 OH281155 3.748 1.834 12.802 -0.2460 0.1860 -0.2107 57031TIP3 H181156 3.769 1.872 12.717 3.2393 1.5893 1.0656 57031TIP3 H281157 3.829 1.790 12.829 -1.5102 -0.9700 2.0034 57032TIP3 OH281158 1.063 8.813 10.706 -0.0200 -0.6301 0.2667 57032TIP3 H181159 1.128 8.786 10.770 -0.0426 -0.8816 0.1824 57032TIP3 H281160 1.096 8.896 10.672 0.8509 -1.2982 -0.6063 57033TIP3 OH281161 6.245 7.505 8.811 -0.1433 0.3751 0.2167 57033TIP3 H181162 6.246 7.485 8.905 0.2837 -0.2870 0.0793 57033TIP3 H281163 6.154 7.495 8.785 -1.4657 5.7755 1.6013 57034TIP3 OH281164 0.063 8.140 12.922 -0.2068 -0.2358 0.5346 57034TIP3 H181165 -0.008 8.204 12.909 -0.6970 -0.8631 0.0083 57034TIP3 H281166 0.021 8.068 12.970 0.5501 0.1877 1.8831 57035TIP3 OH281167 9.647 2.537 14.204 0.2745 0.0615 -0.7644 57035TIP3 H181168 9.741 2.522 14.209 0.4104 1.1205 0.1761 57035TIP3 H281169 9.639 2.622 14.160 -0.1019 1.1518 1.2651 57036TIP3 OH281170 5.305 6.984 8.638 -0.3020 0.3959 0.1292 57036TIP3 H181171 5.211 6.984 8.618 -0.3962 3.8073 0.0082 57036TIP3 H281172 5.309 6.992 8.733 -0.2155 1.9304 0.0174 57037TIP3 OH281173 8.952 8.206 8.671 -1.0163 0.8331 -0.3024 57037TIP3 H181174 8.912 8.123 8.694 -0.2570 0.7912 1.0288 57037TIP3 H281175 8.928 8.265 8.742 0.8616 0.9114 0.3450 57038TIP3 OH281176 0.173 11.563 10.028 0.1460 -0.4717 0.1243 57038TIP3 H181177 0.252 11.548 9.976 -1.3331 -1.3383 -1.9858 57038TIP3 H281178 0.192 11.523 10.112 1.4929 -1.8253 -0.7806 57039TIP3 OH281179 4.717 5.856 12.956 0.2854 0.5987 0.0186 57039TIP3 H181180 4.667 5.935 12.973 0.4691 0.5952 0.6087 57039TIP3 H281181 4.791 5.861 13.017 -0.9794 -1.1969 1.8121 57040TIP3 OH281182 0.702 5.269 9.332 0.0351 0.4500 0.2097 57040TIP3 H181183 0.737 5.344 9.284 0.3771 -0.5749 -1.2354 57040TIP3 H281184 0.762 5.197 9.311 -0.5656 -0.3505 1.1378 57041TIP3 OH281185 1.016 11.326 9.769 0.2814 -0.1985 0.2893 57041TIP3 H181186 0.951 11.276 9.720 2.1899 -2.0154 -0.5620 57041TIP3 H281187 1.015 11.413 9.730 -1.3077 -0.3048 0.0343 57042TIP3 OH281188 9.556 6.145 8.902 -0.4288 0.2240 -0.2143 57042TIP3 H181189 9.493 6.077 8.927 -1.1733 0.8729 -0.3035 57042TIP3 H281190 9.513 6.227 8.924 1.0033 0.6555 1.1464 57043TIP3 OH281191 6.332 2.049 11.630 -0.1856 0.1059 -0.2531 57043TIP3 H181192 6.324 1.976 11.569 -2.0978 0.9566 -1.1143 57043TIP3 H281193 6.243 2.082 11.640 0.3517 1.1820 1.5684 57044TIP3 OH281194 0.085 7.317 9.369 0.7566 -0.4761 -0.6014 57044TIP3 H181195 0.128 7.402 9.366 0.5919 -0.2724 1.3921 57044TIP3 H281196 0.121 7.269 9.294 0.3429 1.5475 -2.1641 57045TIP3 OH281197 10.722 1.512 14.082 -0.3275 -0.4799 0.2687 57045TIP3 H181198 10.665 1.558 14.144 -0.0275 -0.5450 0.5940 57045TIP3 H281199 10.752 1.434 14.129 0.5599 -0.1061 0.3375 57046TIP3 OH281200 5.844 7.909 13.112 -0.4147 0.2269 0.3134 57046TIP3 H181201 5.906 7.919 13.040 0.2591 -0.4244 0.7976 57046TIP3 H281202 5.851 7.991 13.161 -0.5818 0.5073 -0.1189 57047TIP3 OH281203 5.161 1.670 11.755 -0.0514 0.2038 -0.2483 57047TIP3 H181204 5.074 1.641 11.728 -0.3422 -0.9130 1.6877 57047TIP3 H281205 5.180 1.618 11.833 0.9678 2.6835 1.2940 57048TIP3 OH281206 9.020 9.555 9.571 0.3066 -0.2791 -0.1981 57048TIP3 H181207 9.056 9.550 9.660 -1.3693 1.5237 0.6506 57048TIP3 H281208 9.088 9.598 9.520 0.7902 -0.1796 0.5139 57049TIP3 OH281209 10.732 4.783 9.008 0.6917 -0.0217 -0.3339 57049TIP3 H181210 10.684 4.812 8.930 1.5965 0.7789 -0.6142 57049TIP3 H281211 10.687 4.704 9.036 -0.2157 0.1949 -1.1315 57050TIP3 OH281212 7.368 10.520 7.147 -0.8085 0.0678 -0.4109 57050TIP3 H181213 7.386 10.444 7.203 -1.4129 0.6122 0.5582 57050TIP3 H281214 7.357 10.484 7.059 0.7070 -0.7480 -0.2891 57051TIP3 OH281215 1.306 11.476 8.722 -0.0366 -0.0583 -0.2005 57051TIP3 H181216 1.279 11.532 8.795 -0.7069 -0.7769 0.1239 57051TIP3 H281217 1.344 11.399 8.764 -0.8914 -0.7070 -0.5791 57052TIP3 OH281218 4.543 8.272 8.194 0.2963 0.0164 0.7157 57052TIP3 H181219 4.592 8.317 8.263 -0.5380 1.4076 0.4467 57052TIP3 H281220 4.564 8.180 8.206 0.8093 0.3010 2.3242 57053TIP3 OH281221 2.792 7.699 9.942 -0.2879 -0.2610 -0.4069 57053TIP3 H181222 2.789 7.726 9.850 0.3850 -1.7064 -0.8758 57053TIP3 H281223 2.848 7.621 9.943 1.1173 0.6860 1.4830 57054TIP3 OH281224 11.171 11.373 8.285 0.8239 -0.0752 0.0871 57054TIP3 H181225 11.128 11.437 8.341 1.2565 -0.7039 1.1695 57054TIP3 H281226 11.110 11.358 8.213 0.1005 0.4825 0.5766 57055TIP3 OH281227 10.634 4.920 13.653 -0.1893 0.3636 0.4595 57055TIP3 H181228 10.713 4.883 13.613 -0.6662 -0.3687 0.1815 57055TIP3 H281229 10.632 5.011 13.623 1.1961 0.7531 1.4491 57056TIP3 OH281230 3.745 4.189 10.112 -0.5604 0.1630 -0.5356 57056TIP3 H181231 3.713 4.212 10.025 -0.9345 -0.9838 -0.7205 57056TIP3 H281232 3.681 4.126 10.145 0.7978 -1.1835 -0.3740 57057TIP3 OH281233 7.955 3.747 7.723 0.1481 -0.2022 -0.2913 57057TIP3 H181234 7.992 3.740 7.635 -1.8535 -1.0774 -1.1294 57057TIP3 H281235 7.946 3.841 7.738 -0.1116 -0.0577 -1.3015 57058TIP3 OH281236 1.854 4.690 11.637 0.0855 -0.3925 0.3604 57058TIP3 H181237 1.907 4.718 11.711 -0.0313 1.2529 -0.1456 57058TIP3 H281238 1.885 4.601 11.618 1.9124 0.1291 0.7452 57059TIP3 OH281239 1.096 9.055 9.905 -0.7864 0.4012 -0.2911 57059TIP3 H181240 1.150 8.990 9.948 0.2443 0.6747 -1.1402 57059TIP3 H281241 1.148 9.135 9.905 -0.7685 0.4262 -1.9630 57060TIP3 OH281242 0.479 10.811 11.598 -0.5416 0.1621 -0.2227 57060TIP3 H181243 0.478 10.896 11.553 0.3465 0.7834 0.8804 57060TIP3 H281244 0.569 10.801 11.627 -0.9128 -0.6147 0.6912 57061TIP3 OH281245 6.241 8.815 8.274 -0.1643 0.7346 0.1665 57061TIP3 H181246 6.187 8.741 8.299 0.6448 0.3694 0.8851 57061TIP3 H281247 6.184 8.868 8.217 -0.4550 -0.8957 -1.1470 57062TIP3 OH281248 6.435 9.601 7.845 -0.4645 -0.2402 -0.4989 57062TIP3 H181249 6.495 9.539 7.887 -0.5508 -0.8721 -1.2870 57062TIP3 H281250 6.491 9.674 7.819 -0.1683 -0.4804 -0.5435 57063TIP3 OH281251 2.598 2.230 12.396 -0.2214 -0.0078 0.2058 57063TIP3 H181252 2.675 2.229 12.454 0.5619 0.9624 -0.7693 57063TIP3 H281253 2.555 2.146 12.413 2.2233 -1.5825 -0.7313 57064TIP3 OH281254 9.072 0.836 12.578 -0.5941 -0.4241 -0.1235 57064TIP3 H181255 9.032 0.810 12.495 -0.8071 -1.3940 0.2662 57064TIP3 H281256 9.030 0.780 12.643 1.3175 -1.4430 0.3169 57065TIP3 OH281257 9.185 4.637 14.016 -0.3892 0.3394 -0.8476 57065TIP3 H181258 9.231 4.719 13.998 -1.9755 1.8786 1.5224 57065TIP3 H281259 9.101 4.664 14.052 -1.5766 -2.3765 -1.2923 57066TIP3 OH281260 0.360 7.260 13.501 -0.2059 -0.8731 -0.0253 57066TIP3 H181261 0.413 7.306 13.567 -0.0620 -1.0570 -0.0101 57066TIP3 H281262 0.273 7.256 13.539 -0.9964 1.9846 -1.2598 57067TIP3 OH281263 8.461 4.548 11.589 1.3175 -0.2687 -0.4323 57067TIP3 H181264 8.526 4.520 11.525 1.8878 -0.2268 0.1118 57067TIP3 H281265 8.390 4.586 11.537 0.9850 -1.7757 -1.1261 57068TIP3 OH281266 2.212 8.717 8.888 -0.6923 0.7393 0.0859 57068TIP3 H181267 2.269 8.642 8.872 0.9101 2.0306 -0.6231 57068TIP3 H281268 2.131 8.696 8.841 -0.1657 -0.3978 -0.3517 57069TIP3 OH281269 3.348 5.746 10.315 -0.3939 0.4770 0.2477 57069TIP3 H181270 3.438 5.717 10.327 -0.6280 0.3164 1.7363 57069TIP3 H281271 3.349 5.791 10.230 1.1072 0.5966 0.3003 57070TIP3 OH281272 3.363 6.091 14.475 0.1006 -0.1925 1.0034 57070TIP3 H181273 3.317 6.007 14.484 -0.8431 0.4255 2.1855 57070TIP3 H281274 3.323 6.131 14.397 0.1514 -0.5918 0.7698 57071TIP3 OH281275 4.672 8.066 14.453 0.2479 0.3457 -0.6121 57071TIP3 H181276 4.691 8.075 14.546 -0.3480 -1.0415 -0.3308 57071TIP3 H281277 4.595 8.008 14.450 0.4542 0.1166 -1.9696 57072TIP3 OH281278 7.529 3.561 13.919 -0.4226 -0.1389 -0.2939 57072TIP3 H181279 7.524 3.581 13.825 -2.0249 -0.1647 -0.2289 57072TIP3 H281280 7.491 3.637 13.962 -0.4734 -0.4892 0.2894 57073TIP3 OH281281 6.559 9.440 14.254 -0.7964 -0.2696 0.3709 57073TIP3 H181282 6.570 9.391 14.172 -1.5732 0.0858 0.0441 57073TIP3 H281283 6.622 9.511 14.248 -0.4907 -0.5425 0.3143 57074TIP3 OH281284 9.846 11.481 10.012 -0.2750 -0.1229 -0.0660 57074TIP3 H181285 9.768 11.511 9.966 -0.6466 1.8341 1.7086 57074TIP3 H281286 9.813 11.431 10.086 0.1741 -0.1548 0.1174 57075TIP3 OH281287 3.531 8.597 10.425 0.3088 0.6442 0.2298 57075TIP3 H181288 3.566 8.652 10.355 -0.5455 0.3734 -0.4219 57075TIP3 H281289 3.583 8.621 10.502 2.0823 0.1090 -0.7353 57076TIP3 OH281290 9.531 8.682 9.775 0.0816 -0.1852 0.1848 57076TIP3 H181291 9.552 8.611 9.714 1.6207 -1.9752 2.6122 57076TIP3 H281292 9.454 8.651 9.822 0.1229 0.2315 0.5299 57077TIP3 OH281293 1.653 7.045 13.699 0.1690 -0.3978 -0.1868 57077TIP3 H181294 1.682 7.007 13.616 -0.0958 -1.7884 0.3144 57077TIP3 H281295 1.602 6.975 13.740 -2.7651 1.4286 -0.4247 57078TIP3 OH281296 5.355 0.489 15.478 0.1227 0.2462 -0.5262 57078TIP3 H181297 5.381 0.579 15.461 2.2786 -0.0164 1.0080 57078TIP3 H281298 5.381 0.472 15.568 -1.7226 -1.4392 -0.2218 57079TIP3 OH281299 8.216 8.144 11.953 -0.5671 0.1602 -0.3181 57079TIP3 H181300 8.308 8.132 11.979 -0.0743 -0.9429 -2.3544 57079TIP3 H281301 8.175 8.186 12.028 0.6829 -2.9208 2.2959 57080TIP3 OH281302 0.024 0.719 8.900 -0.5924 0.5386 -0.2204 57080TIP3 H181303 0.096 0.677 8.852 -0.1209 1.2013 -0.1092 57080TIP3 H281304 -0.053 0.666 8.880 0.2560 -1.3422 1.1720 57081TIP3 OH281305 9.138 4.620 10.479 -0.6705 0.5659 -0.1379 57081TIP3 H181306 9.164 4.660 10.396 0.1585 -0.1686 -0.2423 57081TIP3 H281307 9.073 4.681 10.515 0.3836 1.8930 -0.3968 57082TIP3 OH281308 4.486 10.748 10.293 -0.0317 -0.0635 -0.5906 57082TIP3 H181309 4.395 10.721 10.309 -0.2624 -0.1837 -1.9530 57082TIP3 H281310 4.484 10.786 10.205 1.4510 -1.0297 -1.0671 57083TIP3 OH281311 10.177 3.508 14.858 0.1552 0.0483 0.0359 57083TIP3 H181312 10.188 3.516 14.953 0.1226 -0.1663 0.0603 57083TIP3 H281313 10.090 3.543 14.841 -0.8480 -2.1026 0.4160 57084TIP3 OH281314 10.203 8.120 10.326 -0.1099 -0.3914 0.1985 57084TIP3 H181315 10.215 8.150 10.415 -0.0381 0.5710 -0.1312 57084TIP3 H281316 10.123 8.067 10.329 0.0038 -0.5375 0.8619 57085TIP3 OH281317 5.132 6.079 11.080 0.1365 -0.0099 -0.1235 57085TIP3 H181318 5.039 6.080 11.057 -0.1313 2.2008 0.8395 57085TIP3 H281319 5.133 6.066 11.175 0.7621 0.9219 0.0092 57086TIP3 OH281320 9.893 4.012 9.493 -0.1419 0.0140 0.1823 57086TIP3 H181321 9.912 4.059 9.412 -0.9608 -0.4560 -0.2931 57086TIP3 H281322 9.801 3.988 9.486 -0.2799 0.1379 1.3462 57087TIP3 OH281323 9.934 0.791 12.806 0.0823 -0.5736 -0.6557 57087TIP3 H181324 9.972 0.869 12.765 0.1094 -0.0184 0.3842 57087TIP3 H281325 10.002 0.724 12.798 1.0650 0.2299 0.6338 57088TIP3 OH281326 0.407 1.926 11.139 0.1786 -0.1776 -0.1570 57088TIP3 H181327 0.468 1.862 11.100 0.2525 -0.6188 0.6635 57088TIP3 H281328 0.345 1.872 11.188 0.3198 0.3950 0.6544 57089TIP3 OH281329 8.985 4.222 15.043 -0.2344 -0.2469 0.1459 57089TIP3 H181330 9.002 4.266 14.960 0.3279 -0.6716 0.0264 57089TIP3 H281331 9.001 4.129 15.025 -0.5107 -0.3956 0.6236 57090TIP3 OH281332 7.188 8.076 9.585 -0.0393 0.2514 0.2882 57090TIP3 H181333 7.167 8.047 9.496 0.2865 0.1317 0.2484 57090TIP3 H281334 7.108 8.060 9.635 -1.0426 2.4843 -0.4773 57091TIP3 OH281335 9.873 9.661 12.585 -0.0322 0.0054 -0.0836 57091TIP3 H181336 9.939 9.635 12.520 -0.7116 1.1431 -1.2967 57091TIP3 H281337 9.790 9.650 12.539 -0.4596 2.1592 0.0886 57092TIP3 OH281338 2.814 11.499 13.135 0.6142 -0.0832 -0.0547 57092TIP3 H181339 2.788 11.453 13.215 0.0135 0.3005 -0.0222 57092TIP3 H281340 2.799 11.592 13.155 -0.5184 -0.0568 -0.9633 57093TIP3 OH281341 7.879 7.295 12.634 -0.7231 -0.5641 -0.5947 57093TIP3 H181342 7.805 7.354 12.616 0.5746 1.2128 -0.4619 57093TIP3 H281343 7.873 7.228 12.566 -0.8282 1.1621 -2.3918 57094TIP3 OH281344 8.508 5.678 10.988 0.6089 0.1441 0.1243 57094TIP3 H181345 8.593 5.711 11.018 0.2613 0.4376 0.8080 57094TIP3 H281346 8.448 5.698 11.060 0.1226 -0.8233 0.0006 57095TIP3 OH281347 4.682 10.476 12.499 0.6974 0.0508 0.2036 57095TIP3 H181348 4.713 10.488 12.410 -2.2424 2.3548 -0.6824 57095TIP3 H281349 4.740 10.530 12.553 3.2139 -2.2450 0.0223 57096TIP3 OH281350 1.296 4.378 11.849 -0.1003 -0.3632 0.1419 57096TIP3 H181351 1.293 4.470 11.873 -0.3292 -0.2064 -0.4689 57096TIP3 H281352 1.207 4.346 11.861 0.0862 -0.6322 0.8298 57097TIP3 OH281353 5.958 4.819 13.733 -0.2355 0.4856 0.4273 57097TIP3 H181354 5.941 4.731 13.768 0.0132 -0.6777 -2.1069 57097TIP3 H281355 6.029 4.853 13.788 1.7633 -2.1721 -0.2704 57098TIP3 OH281356 5.136 2.151 15.593 -0.2323 -0.4164 0.0539 57098TIP3 H181357 5.208 2.214 15.602 0.2255 -0.3818 -2.7464 57098TIP3 H281358 5.091 2.154 15.677 2.7374 -0.0875 1.8083 57099TIP3 OH281359 3.446 7.956 11.790 0.4269 0.5976 -0.4900 57099TIP3 H181360 3.429 7.944 11.697 1.6452 -1.2410 -0.5205 57099TIP3 H281361 3.536 7.928 11.803 -0.2174 -0.8318 1.4973 57100TIP3 OH281362 8.143 7.342 12.930 0.3116 -0.7008 -0.0025 57100TIP3 H181363 8.178 7.425 12.961 0.8264 -0.7162 -0.5177 57100TIP3 H281364 8.052 7.341 12.961 0.5134 -0.2751 0.6210 57101TIP3 OH281365 2.874 7.234 13.560 0.0397 -0.0076 0.3707 57101TIP3 H181366 2.964 7.228 13.530 -0.1746 -1.2301 -0.1071 57101TIP3 H281367 2.830 7.290 13.494 0.3967 0.4398 0.5082 57102TIP3 OH281368 1.488 11.419 10.115 -0.5418 -0.0690 -0.1410 57102TIP3 H181369 1.560 11.423 10.178 -1.5252 0.6485 0.9711 57102TIP3 H281370 1.432 11.493 10.138 -2.4117 -1.4770 -0.0158 57103TIP3 OH281371 7.854 11.412 8.567 -0.7500 0.4572 0.4495 57103TIP3 H181372 7.886 11.369 8.488 0.3704 -0.2026 1.2305 57103TIP3 H281373 7.782 11.357 8.598 0.9387 -1.1864 1.6759 57104TIP3 OH281374 4.402 7.189 9.475 0.7633 0.2091 -0.2261 57104TIP3 H181375 4.435 7.279 9.469 0.0112 0.5205 0.1565 57104TIP3 H281376 4.382 7.177 9.567 -3.8512 1.4349 -0.8229 57105TIP3 OH281377 8.122 8.447 11.934 0.1370 0.1163 1.0048 57105TIP3 H181378 8.139 8.514 11.868 0.9085 -0.3490 0.7223 57105TIP3 H281379 8.182 8.468 12.006 0.7830 -0.5878 0.6825 57106TIP3 OH281380 10.396 2.516 11.314 0.2883 0.8274 -0.4507 57106TIP3 H181381 10.487 2.544 11.313 0.2332 1.0446 -1.7603 57106TIP3 H281382 10.395 2.433 11.266 0.4127 -1.4972 3.1627 57107TIP3 OH281383 2.304 8.860 13.388 0.0506 0.1600 -0.4322 57107TIP3 H181384 2.220 8.904 13.375 -0.3697 0.0405 1.6048 57107TIP3 H281385 2.328 8.878 13.479 1.7851 -0.5954 -0.6818 57108TIP3 OH281386 4.076 9.219 12.274 -0.5515 0.2199 0.2887 57108TIP3 H181387 4.042 9.139 12.235 -1.0312 0.8336 -0.5982 57108TIP3 H281388 4.171 9.210 12.269 -0.6008 -0.3973 0.4251 57109TIP3 OH281389 2.447 10.373 11.200 0.2384 -0.0830 0.1233 57109TIP3 H181390 2.472 10.405 11.114 -1.1528 1.2508 0.1684 57109TIP3 H281391 2.407 10.287 11.183 1.8489 -0.7960 -0.2761 57110TIP3 OH281392 8.929 10.385 10.891 0.9730 0.3499 -0.2187 57110TIP3 H181393 8.862 10.379 10.823 0.9737 0.3223 -0.2169 57110TIP3 H281394 8.993 10.447 10.856 -0.1235 2.0478 0.6841 57111TIP3 OH281395 8.477 10.304 10.416 0.4144 -0.0453 0.2947 57111TIP3 H181396 8.440 10.392 10.429 1.3009 0.6040 -1.2449 57111TIP3 H281397 8.569 10.314 10.441 0.2199 -0.9235 1.4303 57112TIP3 OH281398 10.103 5.931 12.099 0.1005 -0.4938 -0.2083 57112TIP3 H181399 10.019 5.908 12.139 -1.2842 -0.4130 -2.8368 57112TIP3 H281400 10.096 5.898 12.009 2.8157 -0.2543 -0.5963 57113TIP3 OH281401 7.352 9.029 12.454 -0.1130 -0.0873 0.1079 57113TIP3 H181402 7.357 9.078 12.372 0.4985 -0.6595 -0.2095 57113TIP3 H281403 7.289 8.960 12.437 0.7885 -0.8406 -0.2356 57114TIP3 OH281404 5.536 9.655 13.616 -0.0972 -0.6553 0.4307 57114TIP3 H181405 5.462 9.657 13.676 -1.1543 1.3188 -0.8160 57114TIP3 H281406 5.507 9.600 13.544 -0.1960 -0.2679 0.1663 57115TIP3 OH281407 3.364 6.839 9.324 0.4703 -0.3196 -0.4482 57115TIP3 H181408 3.351 6.848 9.419 -2.1861 -0.6705 -0.6935 57115TIP3 H281409 3.297 6.896 9.286 0.1663 -1.7210 -2.0921 57116TIP3 OH281410 3.648 4.351 13.648 0.4638 -0.5293 0.3288 57116TIP3 H181411 3.577 4.415 13.653 2.5337 2.0080 -0.5785 57116TIP3 H281412 3.702 4.368 13.724 1.9004 -0.0626 -0.7507 57117TIP3 OH281413 0.968 7.574 10.261 0.0699 -0.3850 -0.1570 57117TIP3 H181414 0.963 7.559 10.166 -0.3300 1.0979 -0.3995 57117TIP3 H281415 0.973 7.486 10.299 0.0412 -1.0156 -1.5387 57118TIP3 OH281416 5.711 11.185 9.984 0.0282 0.5110 -0.4135 57118TIP3 H181417 5.723 11.273 10.020 -0.3872 1.2289 -1.9635 57118TIP3 H281418 5.639 11.148 10.035 0.7374 0.7280 0.8012 57119TIP3 OH281419 9.033 7.324 13.089 -0.0108 0.1422 0.0637 57119TIP3 H181420 9.104 7.360 13.035 -0.0954 -0.3192 -0.3731 57119TIP3 H281421 9.048 7.359 13.176 1.2405 -0.6069 0.1636 57120TIP3 OH281422 5.845 4.487 7.699 0.1230 0.3330 0.2604 57120TIP3 H181423 5.781 4.421 7.675 0.8253 0.3496 -1.8768 57120TIP3 H281424 5.812 4.525 7.780 -0.6719 -2.1154 1.1481 57121TIP3 OH281425 2.789 10.474 13.116 -0.1863 0.4490 -0.1571 57121TIP3 H181426 2.842 10.551 13.094 -0.5746 0.1527 -2.3486 57121TIP3 H281427 2.847 10.419 13.169 0.7715 1.3180 -0.2707 57122TIP3 OH281428 1.909 8.619 8.892 0.7090 0.0773 -0.2515 57122TIP3 H181429 1.866 8.567 8.824 1.3083 -0.4374 -0.2429 57122TIP3 H281430 1.887 8.710 8.870 -0.3600 -0.1782 -0.2483 57123TIP3 OH281431 1.800 2.678 15.182 0.3027 -0.5274 0.1775 57123TIP3 H181432 1.808 2.592 15.141 -1.1393 0.7890 -3.2254 57123TIP3 H281433 1.706 2.689 15.197 0.5554 0.1613 1.4215 57124TIP3 OH281434 5.881 5.662 12.260 -0.4648 -0.0602 -0.0387 57124TIP3 H181435 5.912 5.617 12.339 -2.2485 0.6821 1.1588 57124TIP3 H281436 5.881 5.594 12.193 1.5094 -0.6045 0.4460 57125TIP3 OH281437 7.870 2.615 11.353 -0.5070 0.4337 0.0773 57125TIP3 H181438 7.923 2.672 11.297 0.1100 -0.4732 -0.2772 57125TIP3 H281439 7.910 2.624 11.440 -0.7707 0.9636 0.1555 57126TIP3 OH281440 3.694 11.104 10.858 0.5799 0.0432 -0.2830 57126TIP3 H181441 3.712 11.030 10.800 0.9917 0.1871 -0.3467 57126TIP3 H281442 3.679 11.178 10.799 -0.4811 -0.1259 -0.2327 57127TIP3 OH281443 10.386 7.026 12.334 -0.4976 0.1825 0.5847 57127TIP3 H181444 10.374 7.095 12.401 -0.8435 0.5693 0.1284 57127TIP3 H281445 10.348 7.063 12.255 -1.0927 -0.7177 0.4349 57128TIP3 OH281446 4.672 2.839 13.909 0.0168 -0.0982 -0.0312 57128TIP3 H181447 4.693 2.933 13.914 4.2306 -0.8470 0.4486 57128TIP3 H281448 4.642 2.826 13.820 1.5564 1.4381 -0.8523 57129TIP3 OH281449 3.100 1.931 12.703 -0.2669 0.1953 -0.1016 57129TIP3 H181450 3.005 1.934 12.713 -0.1994 -0.4470 0.8126 57129TIP3 H281451 3.134 1.976 12.780 0.1820 -0.1516 -0.0909 57130TIP3 OH281452 11.274 5.624 9.924 0.3017 0.0778 0.8118 57130TIP3 H181453 11.187 5.657 9.903 -0.1954 -1.2824 0.6847 57130TIP3 H281454 11.262 5.531 9.940 2.3114 -1.1044 -3.2343 57131TIP3 OH281455 3.685 9.666 12.517 0.0386 0.8731 0.1885 57131TIP3 H181456 3.607 9.613 12.504 0.4671 -0.0176 1.1392 57131TIP3 H281457 3.668 9.714 12.598 0.3332 0.9572 0.2010 57132TIP3 OH281458 3.972 1.896 9.915 -0.1646 -0.6166 -0.1340 57132TIP3 H181459 4.022 1.863 9.990 1.0760 0.1218 -0.6063 57132TIP3 H281460 3.880 1.892 9.944 0.3488 0.8184 1.9034 57133TIP3 OH281461 10.092 3.654 7.665 -0.1583 -0.8042 -0.4341 57133TIP3 H181462 10.014 3.599 7.679 -0.1839 -0.6083 0.2064 57133TIP3 H281463 10.165 3.594 7.677 -0.1816 -0.6692 0.4716 57134TIP3 OH281464 6.094 8.836 10.550 0.1327 -0.2580 -0.1779 57134TIP3 H181465 6.119 8.800 10.465 1.7895 1.3828 -0.4633 57134TIP3 H281466 6.176 8.838 10.600 -0.2312 1.3824 0.4306 57135TIP3 OH281467 7.117 2.863 12.253 -0.4671 0.0227 -0.4057 57135TIP3 H181468 7.136 2.769 12.255 -0.0898 0.0789 -1.0828 57135TIP3 H281469 7.132 2.892 12.343 -2.9469 -0.9976 0.4288 57136TIP3 OH281470 7.946 1.816 12.399 -0.3015 -0.4055 -0.2284 57136TIP3 H181471 7.888 1.756 12.352 1.5204 -0.8331 -2.1136 57136TIP3 H281472 8.034 1.791 12.370 0.6309 2.1413 0.1467 57137TIP3 OH281473 4.344 0.706 14.232 0.3637 -0.2314 -0.8811 57137TIP3 H181474 4.348 0.630 14.290 -1.6160 -0.6782 -1.2316 57137TIP3 H281475 4.396 0.680 14.156 0.2325 -0.9931 -0.7222 57138TIP3 OH281476 4.851 5.215 10.528 -0.9433 0.0130 -0.5027 57138TIP3 H181477 4.855 5.234 10.622 0.4369 0.5074 -0.6324 57138TIP3 H281478 4.840 5.120 10.523 -1.5048 0.0344 0.1469 57139TIP3 OH281479 1.034 1.144 10.130 0.1450 0.0250 0.3881 57139TIP3 H181480 1.085 1.066 10.150 0.0252 -0.2290 -0.2640 57139TIP3 H281481 1.097 1.216 10.139 0.1355 -0.0877 1.4539 57140TIP3 OH281482 4.432 1.566 11.051 -0.3511 0.1185 -0.2000 57140TIP3 H181483 4.367 1.533 10.989 -0.8768 -1.0946 0.9616 57140TIP3 H281484 4.393 1.554 11.137 0.6677 1.0939 0.4437 57141TIP3 OH281485 3.363 1.368 11.431 -0.4867 0.1169 -0.6648 57141TIP3 H181486 3.279 1.398 11.396 0.0623 0.8768 -1.3815 57141TIP3 H281487 3.368 1.276 11.405 -0.8270 0.2325 -1.1709 57142TIP3 OH281488 7.473 10.085 10.693 -0.3535 -0.2326 -0.5343 57142TIP3 H181489 7.450 10.045 10.776 -1.0251 -0.2897 -0.7458 57142TIP3 H281490 7.394 10.131 10.666 -0.4736 -1.0758 -1.6532 57143TIP3 OH281491 10.143 1.042 12.007 0.2741 0.0497 0.2316 57143TIP3 H181492 10.177 0.955 12.025 0.1916 0.2122 1.2064 57143TIP3 H281493 10.220 1.093 11.982 0.2157 -0.4849 -1.1362 57144TIP3 OH281494 3.623 11.304 10.627 0.4741 -0.2130 -0.3209 57144TIP3 H181495 3.540 11.349 10.645 -0.7475 -2.1245 -0.7991 57144TIP3 H281496 3.671 11.364 10.571 -1.3885 0.2395 -1.5398 57145TIP3 OH281497 3.807 9.117 11.227 0.1438 0.0313 0.1072 57145TIP3 H181498 3.775 9.183 11.288 1.8761 1.5579 -0.5666 57145TIP3 H281499 3.883 9.079 11.270 -0.0627 -0.6119 -0.0830 57146TIP3 OH281500 5.244 7.379 14.598 -0.2681 -0.1171 -0.1305 57146TIP3 H181501 5.196 7.443 14.546 -1.6810 -0.5642 0.5702 57146TIP3 H281502 5.281 7.429 14.671 -1.4773 -0.1051 0.4874 57147TIP3 OH281503 11.327 9.951 13.714 0.0952 -0.0360 0.0385 57147TIP3 H181504 11.258 9.895 13.750 -0.2963 0.0239 -0.6067 57147TIP3 H281505 11.311 10.037 13.755 -0.8659 0.2524 -0.8780 57148TIP3 OH281506 1.675 1.153 8.748 -0.1896 0.2929 -0.1586 57148TIP3 H181507 1.739 1.216 8.780 -0.7145 1.2295 -0.9324 57148TIP3 H281508 1.689 1.075 8.803 1.5179 0.5082 -0.2354 57149TIP3 OH281509 0.532 7.786 8.320 -0.4206 0.7986 0.0372 57149TIP3 H181510 0.618 7.828 8.325 -0.5845 1.3655 -1.5227 57149TIP3 H281511 0.542 7.707 8.373 1.7424 -0.2467 -1.7508 57150TIP3 OH281512 7.515 5.302 11.516 -0.3363 0.0103 0.1543 57150TIP3 H181513 7.426 5.270 11.502 0.0206 -1.7072 1.4002 57150TIP3 H281514 7.523 5.378 11.459 -1.8188 -1.2140 -1.8224 57151TIP3 OH281515 6.675 2.945 9.234 -0.2370 0.1919 0.2526 57151TIP3 H181516 6.659 2.860 9.193 -0.6628 -0.2652 1.3321 57151TIP3 H281517 6.615 2.948 9.308 1.1409 0.6142 1.3806 57152TIP3 OH281518 3.762 11.089 8.464 0.6029 -0.0447 -0.1794 57152TIP3 H181519 3.715 11.148 8.523 -0.7054 -0.0401 -1.1841 57152TIP3 H281520 3.693 11.036 8.423 1.4942 -0.2208 -1.5095 57153TIP3 OH281521 2.754 9.484 13.680 0.3385 0.5201 0.3646 57153TIP3 H181522 2.759 9.574 13.714 -0.1958 0.9620 -0.6749 57153TIP3 H281523 2.681 9.487 13.618 -0.5720 -0.9742 1.3130 57154TIP3 OH281524 7.898 10.558 8.889 0.0014 0.0627 0.0166 57154TIP3 H181525 7.910 10.466 8.867 -0.6854 -0.4051 1.4756 57154TIP3 H281526 7.812 10.561 8.932 0.9204 1.0010 1.9150 57155TIP3 OH281527 7.534 0.535 13.431 -0.3352 -0.4570 0.4458 57155TIP3 H181528 7.511 0.546 13.339 -1.1304 0.1785 0.7082 57155TIP3 H281529 7.629 0.525 13.432 -0.4049 -1.3830 -0.5220 57156TIP3 OH281530 7.950 4.696 13.752 -0.2343 0.2075 -0.3120 57156TIP3 H181531 8.018 4.759 13.773 1.2988 -0.5190 -2.6585 57156TIP3 H281532 7.997 4.614 13.736 -2.1282 -1.5303 2.3089 57157TIP3 OH281533 2.789 9.714 14.170 -0.1684 0.7594 -0.2046 57157TIP3 H181534 2.733 9.662 14.112 0.1228 -0.5246 0.6085 57157TIP3 H281535 2.742 9.797 14.180 -1.2007 0.2604 -0.7065 57158TIP3 OH281536 4.551 0.573 13.654 -0.1679 -0.0624 0.2233 57158TIP3 H181537 4.595 0.649 13.691 -0.4728 -0.0330 0.5341 57158TIP3 H281538 4.555 0.586 13.560 0.7577 -0.2116 0.2263 57159TIP3 OH281539 6.290 8.517 12.778 -0.3180 0.3908 0.3950 57159TIP3 H181540 6.206 8.513 12.734 0.5742 -1.3811 -1.2723 57159TIP3 H281541 6.355 8.514 12.707 1.1712 1.2976 1.6472 57160TIP3 OH281542 4.878 10.869 8.650 -0.1986 0.3981 0.1599 57160TIP3 H181543 4.887 10.887 8.557 0.3020 1.1308 0.3441 57160TIP3 H281544 4.852 10.777 8.654 1.3008 -0.1075 -0.6541 57161TIP3 OH281545 4.640 6.154 10.932 0.0993 0.3561 0.3468 57161TIP3 H181546 4.666 6.208 10.857 -0.2981 0.7299 0.4745 57161TIP3 H281547 4.546 6.144 10.923 0.3379 -1.4909 -0.4366 57162TIP3 OH281548 5.630 4.632 11.753 -0.1459 -0.2227 0.1663 57162TIP3 H181549 5.677 4.660 11.674 -0.5707 1.1584 0.3821 57162TIP3 H281550 5.586 4.551 11.727 -1.1787 0.7866 -1.3570 57163TIP3 OH281551 0.660 5.579 12.471 0.3479 0.3471 0.0351 57163TIP3 H181552 0.619 5.589 12.385 -0.4351 0.7369 0.4416 57163TIP3 H281553 0.638 5.489 12.497 -0.3568 0.5910 0.3000 57164TIP3 OH281554 7.819 3.000 14.211 0.4310 -0.4746 0.0875 57164TIP3 H181555 7.898 2.984 14.263 0.9225 1.0152 -0.1496 57164TIP3 H281556 7.835 3.084 14.168 -1.1688 -0.2713 -0.1851 57165TIP3 OH281557 9.030 10.931 10.610 -0.1363 0.0024 -0.2690 57165TIP3 H181558 9.090 10.999 10.581 -0.6506 0.9777 0.8552 57165TIP3 H281559 9.087 10.864 10.649 0.2566 0.9106 0.7776 57166TIP3 OH281560 4.468 1.821 9.839 0.0074 -0.1588 -0.2576 57166TIP3 H181561 4.402 1.888 9.825 1.3199 1.0390 -0.9440 57166TIP3 H281562 4.423 1.739 9.819 -1.5063 0.5290 0.1709 57167TIP3 OH281563 7.937 7.553 14.343 0.6014 0.6387 -0.2163 57167TIP3 H181564 7.874 7.624 14.344 -0.8252 -0.5480 -1.2418 57167TIP3 H281565 7.926 7.512 14.257 0.5903 -1.4619 0.7133 57168TIP3 OH281566 9.659 5.736 11.668 0.1479 0.3612 -0.1066 57168TIP3 H181567 9.624 5.649 11.690 0.6691 0.0911 -0.3215 57168TIP3 H281568 9.670 5.733 11.572 0.1042 0.6857 -0.1207 57169TIP3 OH281569 2.063 9.931 8.673 -0.3651 -0.6331 -0.0074 57169TIP3 H181570 2.122 10.002 8.650 0.3968 -1.4234 -0.5612 57169TIP3 H281571 1.976 9.970 8.671 -0.1323 -0.0988 -2.0068 57170TIP3 OH281572 3.104 10.945 10.094 -0.0699 -0.0514 -0.2623 57170TIP3 H181573 3.149 11.015 10.141 0.3924 -0.6524 0.2000 57170TIP3 H281574 3.171 10.904 10.041 -0.8489 1.5143 -2.6095 57171TIP3 OH281575 0.616 0.146 9.327 -0.3373 1.0014 0.1457 57171TIP3 H181576 0.560 0.218 9.357 -0.5029 1.4913 -1.2422 57171TIP3 H281577 0.579 0.120 9.243 0.5169 0.1877 0.0014 57172TIP3 OH281578 7.324 5.835 9.165 0.1871 1.0654 0.2609 57172TIP3 H181579 7.334 5.919 9.119 -0.4593 0.4019 -1.1577 57172TIP3 H281580 7.297 5.774 9.097 2.0146 -0.6422 0.9766 57173TIP3 OH281581 2.604 6.805 11.027 0.0467 0.4320 -0.2387 57173TIP3 H181582 2.690 6.765 11.045 -0.9635 -1.0312 1.7772 57173TIP3 H281583 2.598 6.808 10.932 1.7223 -0.8297 -0.4327 57174TIP3 OH281584 5.253 5.249 14.257 -0.4823 -0.2237 0.2216 57174TIP3 H181585 5.172 5.277 14.300 1.1248 1.8697 2.1463 57174TIP3 H281586 5.272 5.318 14.193 0.1417 -0.2716 0.3409 57175TIP3 OH281587 10.215 6.749 13.215 0.4917 0.0041 0.1769 57175TIP3 H181588 10.177 6.815 13.272 0.0176 1.3025 -1.5653 57175TIP3 H281589 10.306 6.743 13.243 0.4334 1.0777 0.6446 57176TIP3 OH281590 7.421 2.318 11.872 0.3818 0.2587 0.0795 57176TIP3 H181591 7.350 2.280 11.821 -1.2866 -0.1751 2.5542 57176TIP3 H281592 7.488 2.250 11.875 0.4055 0.2070 -1.2706 57177TIP3 OH281593 1.332 7.729 13.842 -0.0377 0.3834 0.3185 57177TIP3 H181594 1.364 7.661 13.782 -0.7631 0.1502 0.1848 57177TIP3 H281595 1.400 7.796 13.841 1.4225 -0.9927 1.6054 57178TIP3 OH281596 1.877 5.616 10.991 -0.7118 -0.2469 0.0503 57178TIP3 H181597 1.783 5.625 11.002 -1.0391 -1.3109 -1.5211 57178TIP3 H281598 1.888 5.585 10.901 0.9648 -2.3630 0.8886 57179TIP3 OH281599 4.069 10.422 11.147 0.1078 -0.0976 -0.1160 57179TIP3 H181600 4.133 10.369 11.196 -1.2931 -3.0156 -1.1948 57179TIP3 H281601 4.095 10.411 11.055 -0.0841 1.3919 -0.3673 57180TIP3 OH281602 6.512 4.889 12.755 -0.1320 0.2556 -0.1949 57180TIP3 H181603 6.495 4.845 12.839 -0.6915 1.0151 0.1031 57180TIP3 H281604 6.607 4.886 12.746 -0.0371 0.4505 0.6361 57181TIP3 OH281605 11.451 8.052 14.467 0.0637 -0.6308 -0.0783 57181TIP3 H181606 11.465 7.998 14.389 1.4312 1.1056 -1.1056 57181TIP3 H281607 11.516 8.021 14.530 -1.1560 -2.1547 0.5006 57182TIP3 OH281608 7.586 3.926 11.693 -0.3928 0.4181 -0.2967 57182TIP3 H181609 7.615 4.006 11.650 0.9352 -0.7145 -1.6380 57182TIP3 H281610 7.522 3.955 11.757 -1.3451 2.3709 -2.0042 57183TIP3 OH281611 4.564 9.025 13.847 -0.1846 -0.1112 0.1219 57183TIP3 H181612 4.477 8.999 13.878 -0.3565 -0.1790 -0.4120 57183TIP3 H281613 4.623 9.005 13.920 -0.4492 -1.1284 0.0676 57184TIP3 OH281614 11.087 0.400 8.289 0.0736 -0.4904 0.4147 57184TIP3 H181615 11.084 0.325 8.229 -2.6544 0.5135 -0.8833 57184TIP3 H281616 11.004 0.396 8.336 1.0475 0.2360 2.3028 57185TIP3 OH281617 0.863 4.984 12.249 -0.4267 0.3696 0.2887 57185TIP3 H181618 0.909 4.947 12.324 -0.4295 1.6172 0.9300 57185TIP3 H281619 0.861 4.913 12.185 -0.1224 -0.6088 1.3303 57186TIP3 OH281620 9.744 1.340 7.007 -0.4479 0.4869 0.6062 57186TIP3 H181621 9.816 1.388 7.048 0.8520 0.8551 -1.9006 57186TIP3 H281622 9.782 1.257 6.980 -0.5377 1.1270 -1.7663 57187TIP3 OH281623 2.687 0.311 12.014 -0.0741 0.7461 -0.2982 57187TIP3 H181624 2.597 0.333 12.040 0.5606 2.5326 0.5629 57187TIP3 H281625 2.711 0.379 11.951 0.4668 -0.0961 -1.0218 57188TIP3 OH281626 0.468 7.852 12.707 0.3285 0.7440 0.2904 57188TIP3 H181627 0.451 7.884 12.618 -0.0687 -0.6280 -0.1523 57188TIP3 H281628 0.403 7.896 12.761 -0.9153 -0.1005 -0.4786 57189TIP3 OH281629 6.353 9.718 10.646 0.4512 -0.0576 0.5579 57189TIP3 H181630 6.376 9.641 10.594 -1.8556 -0.9074 0.6901 57189TIP3 H281631 6.342 9.788 10.581 0.2193 -0.4463 0.1667 57190TIP3 OH281632 7.278 8.220 12.345 0.2339 0.3815 0.5711 57190TIP3 H181633 7.211 8.220 12.276 1.2169 1.9909 -0.4619 57190TIP3 H281634 7.361 8.226 12.297 1.0305 0.1003 1.8732 57191TIP3 OH281635 1.344 8.032 10.081 0.2596 -0.3971 0.1492 57191TIP3 H181636 1.249 8.040 10.076 -0.1000 -0.5062 4.0094 57191TIP3 H281637 1.372 8.018 9.990 -3.6303 -3.0304 -0.8989 57192TIP3 OH281638 3.565 1.496 13.533 -0.0506 -0.6082 -0.2851 57192TIP3 H181639 3.553 1.477 13.626 -0.2319 2.0551 0.3386 57192TIP3 H281640 3.652 1.537 13.528 -0.4269 0.1320 -1.0945 57193TIP3 OH281641 3.723 6.472 9.445 0.0014 -0.0177 -0.5310 57193TIP3 H181642 3.741 6.417 9.521 -0.7050 -0.5884 -0.7623 57193TIP3 H281643 3.808 6.508 9.420 0.4898 -1.0508 -0.4011 57194TIP3 OH281644 5.759 11.111 11.673 0.2641 0.5022 0.4338 57194TIP3 H181645 5.795 11.153 11.751 1.0825 -0.5168 0.6365 57194TIP3 H281646 5.741 11.021 11.701 -2.3131 0.8939 0.2860 57195TIP3 OH281647 8.490 10.559 11.738 -0.0863 0.4860 0.3635 57195TIP3 H181648 8.579 10.546 11.706 -0.4544 -2.0351 0.1934 57195TIP3 H281649 8.445 10.476 11.720 -1.8069 0.8307 2.5870 57196TIP3 OH281650 10.891 6.890 12.244 0.5589 -0.0349 0.2176 57196TIP3 H181651 10.823 6.942 12.288 0.9748 0.7813 -0.0884 57196TIP3 H281652 10.888 6.919 12.153 1.1222 -0.2056 0.1405 57197TIP3 OH281653 5.191 0.169 9.392 0.4631 0.4221 0.2691 57197TIP3 H181654 5.125 0.103 9.375 0.0732 0.8859 -0.0578 57197TIP3 H281655 5.142 0.244 9.426 0.9259 0.4599 0.8737 57198TIP3 OH281656 8.260 1.262 9.805 -0.0057 0.6102 0.1043 57198TIP3 H181657 8.301 1.332 9.854 -0.4752 0.3993 0.8065 57198TIP3 H281658 8.184 1.303 9.762 -0.5522 0.4378 0.8918 57199TIP3 OH281659 3.838 8.086 9.288 -0.1656 0.4058 0.3116 57199TIP3 H181660 3.750 8.111 9.260 -0.9464 1.0513 3.0623 57199TIP3 H281661 3.857 8.007 9.238 -3.0042 -0.6979 0.7667 57200TIP3 OH281662 0.173 3.376 9.155 -0.0481 0.1130 -0.0760 57200TIP3 H181663 0.102 3.440 9.154 -0.0751 0.1032 0.7901 57200TIP3 H281664 0.135 3.296 9.120 -0.5361 0.0405 0.6038 57201TIP3 OH281665 7.024 8.662 8.410 0.1695 0.9085 0.1520 57201TIP3 H181666 7.111 8.689 8.382 0.6349 0.1189 0.7682 57201TIP3 H281667 6.969 8.738 8.395 0.8895 1.2920 -0.6058 57202TIP3 OH281668 4.962 4.439 14.690 -0.2650 -0.0634 -0.0372 57202TIP3 H181669 4.985 4.511 14.749 2.1736 -1.1411 0.4456 57202TIP3 H281670 5.008 4.460 14.609 -0.7365 -0.3676 -0.3883 57203TIP3 OH281671 1.254 5.211 11.673 -0.1535 0.3113 0.2813 57203TIP3 H181672 1.198 5.280 11.708 -2.0305 -0.5032 -0.9002 57203TIP3 H281673 1.235 5.211 11.579 0.7384 -0.9750 0.0717 57204TIP3 OH281674 10.779 7.359 12.562 0.5254 -0.4287 0.1056 57204TIP3 H181675 10.823 7.364 12.477 0.9923 0.9028 0.3896 57204TIP3 H281676 10.743 7.447 12.575 -0.7103 -1.0026 0.6829 57205TIP3 OH281677 0.734 10.713 12.986 0.0741 0.1138 -0.8005 57205TIP3 H181678 0.783 10.773 12.931 -0.2882 -1.0842 -2.4963 57205TIP3 H281679 0.644 10.718 12.954 -0.0173 -1.0877 -0.7861 57206TIP3 OH281680 1.868 8.557 13.399 1.0368 -0.5556 0.7147 57206TIP3 H181681 1.807 8.523 13.464 -0.8645 1.6010 0.1579 57206TIP3 H281682 1.944 8.584 13.450 0.2364 -0.3840 1.8482 57207TIP3 OH281683 5.547 6.432 9.283 0.3498 0.1012 0.1258 57207TIP3 H181684 5.538 6.337 9.294 1.9967 0.0444 1.2676 57207TIP3 H281685 5.520 6.448 9.193 2.6320 -1.8539 -1.0063 57208TIP3 OH281686 11.426 2.534 6.963 0.3126 -0.3017 -0.5058 57208TIP3 H181687 11.501 2.498 7.010 2.9173 3.8332 -1.0052 57208TIP3 H281688 11.457 2.547 6.874 -1.4930 0.2365 -1.0965 57209TIP3 OH281689 5.763 3.374 12.096 -0.8300 0.4113 0.5561 57209TIP3 H181690 5.820 3.417 12.033 0.8336 -1.8763 0.3391 57209TIP3 H281691 5.720 3.445 12.143 -0.4913 2.1948 -1.6783 57210TIP3 OH281692 4.579 1.618 14.049 0.1270 -0.1498 -0.2117 57210TIP3 H181693 4.576 1.535 14.001 -0.5609 0.5532 -1.4662 57210TIP3 H281694 4.495 1.624 14.093 0.3725 -0.3473 0.2815 57211TIP3 OH281695 6.282 3.013 8.316 0.5869 0.4419 0.1563 57211TIP3 H181696 6.341 2.976 8.250 -1.2040 0.5188 -1.5737 57211TIP3 H281697 6.235 2.938 8.351 -1.0587 0.6908 -1.3551 57212TIP3 OH281698 3.796 9.784 10.875 0.5269 -0.2518 0.9309 57212TIP3 H181699 3.822 9.815 10.788 -0.6382 0.2766 0.7525 57212TIP3 H281700 3.877 9.751 10.914 0.9285 -1.3056 -0.6829 57213TIP3 OH281701 7.971 3.618 12.246 0.2928 0.1499 -0.2712 57213TIP3 H181702 7.969 3.528 12.214 0.1402 -0.9127 2.4261 57213TIP3 H281703 8.056 3.652 12.220 -0.6801 0.3144 -3.7692 57214TIP3 OH281704 2.945 8.685 9.192 0.1961 -0.6293 0.4369 57214TIP3 H181705 2.997 8.649 9.264 -1.1614 -2.0772 0.7652 57214TIP3 H281706 2.903 8.608 9.153 -1.5366 0.4440 0.0765 57215TIP3 OH281707 0.799 5.302 13.859 -0.5420 0.0938 0.0500 57215TIP3 H181708 0.822 5.223 13.810 2.7796 0.2171 1.1728 57215TIP3 H281709 0.801 5.274 13.951 1.3952 1.5385 0.5090 57216TIP3 OH281710 7.640 5.245 15.438 0.0800 -0.3282 0.0468 57216TIP3 H181711 7.571 5.188 15.472 1.7688 -0.8695 2.8513 57216TIP3 H281712 7.593 5.313 15.390 -2.3043 -1.4151 0.6776 57217TIP3 OH281713 7.112 5.517 9.743 -0.7810 0.5203 -0.4290 57217TIP3 H181714 7.193 5.474 9.716 -1.1962 -0.6513 0.1420 57217TIP3 H281715 7.117 5.604 9.704 1.2839 0.8883 0.5404 57218TIP3 OH281716 6.077 1.919 12.377 0.1400 0.7348 -0.3363 57218TIP3 H181717 6.048 2.010 12.389 0.0465 0.6069 0.5258 57218TIP3 H281718 6.028 1.888 12.301 0.3946 1.4941 -0.8199 57219TIP3 OH281719 9.105 2.421 14.701 -0.3846 0.0813 -0.4338 57219TIP3 H181720 9.181 2.404 14.757 -0.2370 -0.2313 -0.7266 57219TIP3 H281721 9.035 2.367 14.738 -0.0120 -0.9324 -1.1554 57220TIP3 OH281722 6.585 9.295 14.024 -0.2052 -0.0771 -0.1375 57220TIP3 H181723 6.593 9.216 13.970 -1.9475 -1.0741 0.9682 57220TIP3 H281724 6.558 9.363 13.962 -1.0104 -0.9132 -0.7430 57221TIP3 OH281725 3.085 3.672 12.545 0.1505 0.1641 0.5845 57221TIP3 H181726 3.118 3.743 12.490 -3.3397 0.1718 -1.8148 57221TIP3 H281727 3.089 3.594 12.489 0.1707 -0.7147 1.7656 57222TIP3 OH281728 2.845 3.867 12.802 0.0840 -0.3231 -0.3114 57222TIP3 H181729 2.835 3.943 12.858 4.0477 -1.2309 2.0604 57222TIP3 H281730 2.902 3.896 12.731 -0.7638 -0.4210 -1.0495 57223TIP3 OH281731 6.182 7.861 13.105 0.0495 -0.9096 -0.4643 57223TIP3 H181732 6.113 7.892 13.163 -1.1712 3.6845 -3.8097 57223TIP3 H281733 6.262 7.900 13.141 0.4034 -2.9665 1.1874 57224TIP3 OH281734 2.402 2.290 11.156 0.2197 0.2596 -0.1001 57224TIP3 H181735 2.326 2.239 11.184 0.7182 -1.3907 -1.5836 57224TIP3 H281736 2.450 2.309 11.236 -0.0305 -1.5702 0.5222 57225TIP3 OH281737 8.836 9.236 9.678 0.1292 -0.1421 0.7739 57225TIP3 H181738 8.789 9.232 9.761 -0.2434 1.8148 0.7116 57225TIP3 H281739 8.776 9.195 9.615 0.3185 -1.4313 1.3910 57226TIP3 OH281740 6.452 0.147 11.895 0.4002 -0.0959 0.2433 57226TIP3 H181741 6.367 0.106 11.878 0.6725 -0.9426 0.8779 57226TIP3 H281742 6.482 0.178 11.810 0.3755 -1.5861 -0.3196 57227TIP3 OH281743 8.344 4.314 11.693 0.1434 0.9742 -0.3388 57227TIP3 H181744 8.327 4.306 11.786 1.1133 0.4330 -0.1895 57227TIP3 H281745 8.361 4.408 11.680 0.4399 0.9871 0.1133 57228TIP3 OH281746 3.518 1.236 14.487 -0.2039 0.5537 0.3394 57228TIP3 H181747 3.427 1.228 14.516 -0.5648 0.7997 -0.6794 57228TIP3 H281748 3.567 1.182 14.549 -1.3436 -1.6135 -0.5355 57229TIP3 OH281749 7.613 8.889 12.950 0.1964 0.0289 -0.0700 57229TIP3 H181750 7.687 8.830 12.941 -0.8129 -0.9900 -2.9654 57229TIP3 H281751 7.540 8.834 12.979 0.2361 0.7725 1.5399 57230TIP3 OH281752 10.926 8.629 7.917 0.4905 0.0201 -0.0972 57230TIP3 H181753 10.954 8.543 7.948 -1.8156 -1.2336 -1.1970 57230TIP3 H281754 10.855 8.654 7.976 1.3294 1.3474 0.3905 57231TIP3 OH281755 3.199 0.039 8.894 0.3316 -0.1148 0.2342 57231TIP3 H181756 3.154 0.002 8.970 0.2905 -0.8529 -0.1455 57231TIP3 H281757 3.199 -0.031 8.829 -1.1290 1.0367 -1.0834 57232TIP3 OH281758 0.769 1.555 8.064 0.1418 -0.1360 0.1422 57232TIP3 H181759 0.862 1.573 8.079 -0.2268 0.0376 2.8579 57232TIP3 H281760 0.758 1.465 8.095 -0.8772 0.4722 1.7039 57233TIP3 OH281761 4.793 3.949 10.109 -0.0059 0.5105 -0.0239 57233TIP3 H181762 4.774 3.936 10.201 -0.0035 0.9612 0.0441 57233TIP3 H281763 4.730 4.015 10.080 0.8837 1.4070 0.0071 57234TIP3 OH281764 7.533 7.096 11.499 0.1881 0.4293 0.0882 57234TIP3 H181765 7.514 7.126 11.588 -1.3164 -0.0004 -0.0608 57234TIP3 H281766 7.450 7.059 11.468 0.5599 0.9427 -1.6419 57235TIP3 OH281767 6.448 5.168 12.792 -0.4224 0.4056 -0.3337 57235TIP3 H181768 6.514 5.233 12.814 -0.2648 -0.7305 3.0587 57235TIP3 H281769 6.498 5.095 12.754 -0.2515 1.0641 -1.4077 57236TIP3 OH281770 0.632 1.070 8.247 -0.0980 -0.1889 -0.4487 57236TIP3 H181771 0.630 0.978 8.272 1.1615 -0.5815 -1.7091 57236TIP3 H281772 0.623 1.117 8.330 -1.1141 -1.4230 0.1771 57237TIP3 OH281773 5.710 5.030 10.824 0.1352 0.7906 0.1433 57237TIP3 H181774 5.759 4.990 10.896 -0.7395 -1.3181 -0.3361 57237TIP3 H281775 5.620 4.998 10.836 -0.0084 0.2447 -1.9316 57238TIP3 OH281776 11.548 1.625 14.590 0.2931 -0.0262 0.7992 57238TIP3 H181777 11.545 1.634 14.685 0.1465 2.0323 0.6368 57238TIP3 H281778 11.621 1.680 14.562 -2.0158 2.6347 -0.5159 57239TIP3 OH281779 10.626 11.382 11.696 0.1946 -0.1014 0.3027 57239TIP3 H181780 10.710 11.428 11.684 0.5476 -1.0366 -0.9815 57239TIP3 H281781 10.650 11.290 11.707 -0.6121 -0.2240 1.2609 57240TIP3 OH281782 6.927 6.305 12.723 0.0774 0.0680 0.2270 57240TIP3 H181783 6.882 6.307 12.639 -1.3981 -1.2949 0.9483 57240TIP3 H281784 6.959 6.215 12.731 -1.3640 -0.3433 1.8853 57241TIP3 OH281785 11.475 4.050 10.594 -0.1965 -0.1324 0.0163 57241TIP3 H181786 11.525 3.990 10.538 0.2639 0.4853 -0.2384 57241TIP3 H281787 11.495 4.021 10.684 3.8286 2.4568 0.1950 57242TIP3 OH281788 1.251 0.103 8.935 -0.0420 -0.1069 0.0974 57242TIP3 H181789 1.199 0.182 8.920 1.9984 0.9740 -1.8868 57242TIP3 H281790 1.339 0.135 8.954 0.5352 -1.9092 0.6769 57243TIP3 OH281791 4.399 1.943 12.404 -0.2445 -0.2511 0.0774 57243TIP3 H181792 4.403 1.848 12.411 -1.2336 -0.2279 1.3072 57243TIP3 H281793 4.308 1.962 12.382 0.2522 0.3654 -1.6131 57244TIP3 OH281794 7.452 0.405 14.584 -0.0197 0.0640 0.2105 57244TIP3 H181795 7.424 0.384 14.495 -0.5428 1.8454 -0.0848 57244TIP3 H281796 7.396 0.478 14.611 -0.1395 -0.6807 2.1706 57245TIP3 OH281797 8.740 2.883 12.147 0.4778 0.6081 0.7003 57245TIP3 H181798 8.769 2.946 12.081 -0.7945 -0.7712 -1.2570 57245TIP3 H281799 8.818 2.831 12.167 0.2786 -0.8051 -1.8974 57246TIP3 OH281800 6.006 6.606 8.603 0.2476 -0.1123 -0.3074 57246TIP3 H181801 5.933 6.580 8.658 -0.8997 -0.0086 -1.7101 57246TIP3 H281802 5.978 6.689 8.563 1.1320 -0.0604 -0.8556 57247TIP3 OH281803 7.927 8.147 11.434 0.5720 0.2652 -0.5731 57247TIP3 H181804 7.869 8.194 11.374 1.4735 0.3594 -1.3938 57247TIP3 H281805 8.003 8.204 11.442 0.3668 0.3902 0.8998 57248TIP3 OH281806 5.801 9.374 9.304 0.1210 -0.2208 0.2378 57248TIP3 H181807 5.827 9.309 9.369 -0.9807 -2.1765 -1.1621 57248TIP3 H281808 5.881 9.424 9.286 1.0297 -1.2416 1.3117 57249TIP3 OH281809 6.419 5.730 8.857 -0.1371 -0.0205 0.0544 57249TIP3 H181810 6.381 5.652 8.896 1.1425 -1.2448 -1.0177 57249TIP3 H281811 6.403 5.720 8.763 -0.4229 1.3023 -0.0656 57250TIP3 OH281812 1.449 2.182 10.596 0.1069 -0.4573 -0.0056 57250TIP3 H181813 1.518 2.248 10.602 -1.0981 0.8899 -0.4682 57250TIP3 H281814 1.441 2.146 10.684 0.6523 0.1480 0.2904 57251TIP3 OH281815 4.892 5.035 9.338 0.1593 -0.0990 -0.2828 57251TIP3 H181816 4.948 5.112 9.331 0.8269 -0.4686 0.7514 57251TIP3 H281817 4.813 5.058 9.290 0.7309 0.8679 -0.7846 57252TIP3 OH281818 6.917 11.384 10.376 0.1398 -0.4013 -0.3680 57252TIP3 H181819 7.008 11.413 10.385 -0.1830 -0.0905 3.6276 57252TIP3 H281820 6.866 11.464 10.385 -0.6154 -0.7003 -1.7089 57253TIP3 OH281821 2.330 9.471 13.708 -0.3133 -0.3770 0.4555 57253TIP3 H181822 2.291 9.434 13.629 0.3318 0.1175 -0.1057 57253TIP3 H281823 2.405 9.522 13.677 -0.5884 0.5867 1.3057 57254TIP3 OH281824 5.412 4.983 12.458 0.4025 -0.0733 0.8148 57254TIP3 H181825 5.321 5.015 12.455 -0.1317 -1.5768 0.2287 57254TIP3 H281826 5.435 4.969 12.366 1.8497 1.8881 0.8306 57255TIP3 OH281827 7.907 4.113 14.992 -0.3954 0.4654 0.2716 57255TIP3 H181828 8.002 4.119 14.983 0.1702 -0.4198 3.9144 57255TIP3 H281829 7.880 4.051 14.925 2.1611 -1.9099 1.2455 57256TIP3 OH281830 1.464 10.167 10.964 -0.2717 0.5577 -0.8060 57256TIP3 H181831 1.528 10.212 10.908 -0.1168 -0.8621 -1.8266 57256TIP3 H281832 1.422 10.237 11.014 -0.0712 1.8419 -2.3625 57257TIP3 OH281833 9.480 5.091 14.274 0.4901 0.3623 1.2105 57257TIP3 H181834 9.512 5.002 14.285 -0.3661 -0.0420 0.5802 57257TIP3 H281835 9.559 5.145 14.268 1.0957 -0.6553 -0.8230 57258TIP3 OH281836 5.981 10.717 14.209 0.1051 -0.5080 -0.8901 57258TIP3 H181837 6.051 10.719 14.274 0.1525 0.6562 -0.9491 57258TIP3 H281838 5.989 10.632 14.167 1.8741 -0.1582 -1.3147 57259TIP3 OH281839 1.297 4.117 11.186 -0.0122 -0.4038 -0.2970 57259TIP3 H181840 1.325 4.206 11.203 -0.9320 -0.7156 3.7489 57259TIP3 H281841 1.375 4.063 11.198 -0.0212 -0.3696 -0.0912 57260TIP3 OH281842 4.623 10.570 12.121 -0.4526 -0.0253 0.2673 57260TIP3 H181843 4.557 10.504 12.139 -1.8715 1.0849 -0.6204 57260TIP3 H281844 4.655 10.549 12.033 -2.2934 1.4963 -0.8372 57261TIP3 OH281845 0.206 9.646 13.492 0.3193 0.2726 -0.1763 57261TIP3 H181846 0.201 9.719 13.430 -0.9091 1.1009 0.8621 57261TIP3 H281847 0.223 9.569 13.437 1.4194 1.2871 -1.3093 57262TIP3 OH281848 8.242 2.634 11.463 -0.1804 0.1754 -0.4330 57262TIP3 H181849 8.319 2.608 11.413 -0.2098 0.7930 -0.8074 57262TIP3 H281850 8.226 2.724 11.437 -1.8528 -0.3652 -1.4332 57263TIP3 OH281851 7.605 6.471 13.345 0.0120 -0.2600 -0.2462 57263TIP3 H181852 7.635 6.418 13.419 -0.0382 -0.2979 -0.2537 57263TIP3 H281853 7.652 6.436 13.269 1.7636 1.1724 0.0966 57264TIP3 OH281854 8.443 4.315 8.363 0.0217 -0.3107 -0.2871 57264TIP3 H181855 8.516 4.308 8.301 1.5101 -1.6897 1.5177 57264TIP3 H281856 8.387 4.240 8.343 0.3528 -0.5922 -0.1812 57265TIP3 OH281857 1.549 5.032 12.592 0.6464 -0.4492 0.0981 57265TIP3 H181858 1.458 5.051 12.617 0.7132 0.5751 -0.3948 57265TIP3 H281859 1.601 5.091 12.648 1.0233 -1.1441 0.4906 57266TIP3 OH281860 0.053 11.246 9.462 -1.0985 0.2508 0.1050 57266TIP3 H181861 0.054 11.156 9.494 -2.5229 0.5724 1.1848 57266TIP3 H281862 0.053 11.299 9.542 0.5316 1.2511 -0.5122 57267TIP3 OH281863 2.418 2.456 8.960 0.0188 0.4291 0.1758 57267TIP3 H181864 2.356 2.390 8.930 0.3364 0.0036 0.4388 57267TIP3 H281865 2.466 2.482 8.881 1.0959 -0.9428 0.3338 57268TIP3 OH281866 8.423 1.096 12.888 0.3675 0.0258 0.5954 57268TIP3 H181867 8.384 1.108 12.802 -1.1003 -0.5463 1.1481 57268TIP3 H281868 8.452 1.005 12.889 0.0989 -0.0578 0.8140 57269TIP3 OH281869 0.549 3.781 8.109 -1.0798 1.2826 0.7170 57269TIP3 H181870 0.537 3.783 8.014 -0.7974 2.1615 0.6875 57269TIP3 H281871 0.632 3.826 8.124 0.2205 -1.1636 1.2036 57270TIP3 OH281872 5.763 2.594 10.387 0.7445 -0.0232 -0.3988 57270TIP3 H181873 5.770 2.671 10.331 -0.0401 -0.3382 -0.9352 57270TIP3 H281874 5.822 2.613 10.460 2.1602 0.1827 -1.5475 57271TIP3 OH281875 7.336 3.639 15.038 0.1334 0.2080 0.4870 57271TIP3 H181876 7.362 3.586 14.962 1.7892 1.9383 -0.2422 57271TIP3 H281877 7.241 3.637 15.036 0.1344 -1.0596 -0.7081 57272TIP3 OH281878 10.844 1.372 7.913 1.1934 -0.4522 0.0164 57272TIP3 H181879 10.922 1.425 7.930 0.5040 0.3655 0.7719 57272TIP3 H281880 10.874 1.303 7.855 2.6263 -0.5504 0.8230 57273TIP3 OH281881 9.024 4.876 9.710 -0.5373 0.2840 0.3024 57273TIP3 H181882 8.961 4.820 9.665 1.5141 0.2095 -2.7748 57273TIP3 H281883 9.052 4.939 9.643 4.8963 -1.6088 0.3612 57274TIP3 OH281884 0.896 8.817 12.938 -0.0881 -0.7490 0.0079 57274TIP3 H181885 0.925 8.857 13.020 -0.5969 -0.3918 0.0237 57274TIP3 H281886 0.812 8.775 12.960 -1.5890 1.5543 -0.8573 57275TIP3 OH281887 2.528 6.353 12.380 0.3456 -0.1019 0.6771 57275TIP3 H181888 2.505 6.357 12.472 -2.5200 0.2817 0.0183 57275TIP3 H281889 2.475 6.282 12.344 0.8005 0.2821 -0.8388 57276TIP3 OH281890 6.162 11.337 9.210 -0.1043 -0.4868 0.0879 57276TIP3 H181891 6.170 11.430 9.233 0.6530 -0.3427 -0.7068 57276TIP3 H281892 6.068 11.322 9.202 -0.3148 -0.1564 1.6527 57277TIP3 OH281893 7.211 8.629 10.172 0.4509 -0.2429 -0.2596 57277TIP3 H181894 7.190 8.558 10.112 4.0265 -1.1547 -0.6411 57277TIP3 H281895 7.160 8.610 10.251 0.6996 -2.7788 -0.6366 57278TIP3 OH281896 3.697 10.451 14.984 -0.1075 1.2034 -0.1880 57278TIP3 H181897 3.676 10.437 15.077 0.4179 2.0892 0.0797 57278TIP3 H281898 3.631 10.402 14.936 1.1726 -1.5572 0.6671 57279TIP3 OH281899 3.121 10.871 13.392 -0.5827 0.1547 -0.1373 57279TIP3 H181900 3.126 10.957 13.433 3.4507 -0.1381 0.3746 57279TIP3 H281901 3.131 10.809 13.464 0.3606 -0.5715 -0.8559 57280TIP3 OH281902 11.537 6.021 10.797 -0.7611 0.6353 -0.5410 57280TIP3 H181903 11.546 6.102 10.746 -0.7731 1.5736 0.8948 57280TIP3 H281904 11.612 5.968 10.771 -0.0649 1.6267 -0.6127 57281TIP3 OH281905 9.790 1.045 8.391 -0.1944 -0.0112 0.1428 57281TIP3 H181906 9.719 1.073 8.448 0.3374 0.6833 0.4750 57281TIP3 H281907 9.854 1.116 8.395 1.2699 -1.2949 1.1425 57282TIP3 OH281908 8.603 1.778 8.755 -0.8313 0.4075 0.2909 57282TIP3 H181909 8.661 1.818 8.820 -2.4543 -1.0390 2.7972 57282TIP3 H281910 8.521 1.828 8.762 -0.8195 0.6983 -1.2306 57283TIP3 OH281911 11.043 7.948 10.365 0.1648 0.1271 -0.2051 57283TIP3 H181912 11.108 7.900 10.314 0.0836 0.0951 -0.2783 57283TIP3 H281913 10.980 7.979 10.300 -0.1371 -0.2263 -0.0829 57284TIP3 OH281914 -0.003 2.814 12.322 -0.0172 0.5225 0.7542 57284TIP3 H181915 -0.005 2.754 12.248 -0.5729 1.3077 0.1185 57284TIP3 H281916 0.076 2.866 12.309 -0.2143 0.7853 0.6195 57285TIP3 OH281917 4.093 10.962 11.143 0.0753 -0.4952 -0.4236 57285TIP3 H181918 4.179 10.921 11.155 0.0402 -0.3930 0.2116 57285TIP3 H281919 4.109 11.033 11.081 0.6686 0.1628 0.4503 57286TIP3 OH281920 5.554 9.365 8.408 -0.4645 -0.3779 -0.0425 57286TIP3 H181921 5.645 9.361 8.437 -0.0441 -1.5766 -1.4224 57286TIP3 H281922 5.552 9.438 8.346 0.1591 -1.7968 -1.8205 57287TIP3 OH281923 3.139 1.526 11.095 0.3038 -0.2703 -0.0304 57287TIP3 H181924 3.096 1.606 11.067 0.8816 0.1546 0.2846 57287TIP3 H281925 3.232 1.547 11.096 0.3444 -0.2737 2.0873 57288TIP3 OH281926 7.961 6.146 13.335 -0.1407 0.5951 -0.3124 57288TIP3 H181927 7.902 6.190 13.395 -1.0932 -0.2905 -0.5646 57288TIP3 H281928 7.904 6.105 13.270 0.6874 -0.8672 -0.1803 57289TIP3 OH281929 11.348 5.072 11.121 0.6157 0.2548 -0.0493 57289TIP3 H181930 11.350 4.993 11.066 1.7583 -0.8573 1.5106 57289TIP3 H281931 11.261 5.109 11.106 0.4935 -0.5967 -1.7562 57290TIP3 OH281932 0.114 6.866 12.110 -0.1684 -0.5026 -0.1792 57290TIP3 H181933 0.195 6.836 12.151 0.2129 -1.1935 -1.3845 57290TIP3 H281934 0.078 6.788 12.068 0.6251 0.5495 -3.0490 57291TIP3 OH281935 0.063 8.830 14.049 0.6022 0.1349 -0.7838 57291TIP3 H181936 0.038 8.749 14.005 0.3531 0.2774 -0.9078 57291TIP3 H281937 0.044 8.899 13.984 -0.1011 0.3794 -0.3365 57292TIP3 OH281938 0.526 0.385 14.465 -0.0774 0.3088 -0.2315 57292TIP3 H181939 0.457 0.450 14.455 -0.5171 -0.2896 -1.1815 57292TIP3 H281940 0.566 0.406 14.550 -2.5588 -0.4151 1.2315 57293TIP3 OH281941 8.436 5.940 14.242 -0.6180 -0.3237 0.1909 57293TIP3 H181942 8.388 5.866 14.205 -1.1983 -0.5533 1.3559 57293TIP3 H281943 8.432 5.926 14.337 1.9605 -0.5001 0.3537 57294TIP3 OH281944 11.526 5.626 9.504 -0.9340 0.3252 -0.0601 57294TIP3 H181945 11.577 5.596 9.429 -1.5576 1.0824 -0.8130 57294TIP3 H281946 11.591 5.653 9.569 -0.3775 -1.5187 0.1862 57295TIP3 OH281947 8.895 8.276 12.070 -0.2522 -0.0934 0.3337 57295TIP3 H181948 8.884 8.191 12.113 -0.4858 -0.3173 -0.1542 57295TIP3 H281949 8.866 8.260 11.980 0.5011 0.2942 0.0190 57296TIP3 OH281950 10.797 10.489 12.597 0.6292 0.1684 0.0724 57296TIP3 H181951 10.842 10.416 12.556 -1.2803 -0.3128 -1.3416 57296TIP3 H281952 10.768 10.456 12.681 -0.9789 -1.0830 -0.9060 57297TIP3 OH281953 2.935 9.692 12.129 0.2192 0.0815 0.3251 57297TIP3 H181954 2.886 9.742 12.063 0.7421 -0.7110 -0.7051 57297TIP3 H281955 2.868 9.659 12.188 -0.1301 2.0603 1.1136 57298TIP3 OH281956 11.319 9.259 13.568 -0.7878 0.3182 0.2205 57298TIP3 H181957 11.375 9.195 13.524 -0.4719 -0.4782 1.6916 57298TIP3 H281958 11.285 9.313 13.498 -1.7331 -1.9616 -1.2042 57299TIP3 OH281959 3.209 2.511 11.418 -0.0900 0.0440 -0.7439 57299TIP3 H181960 3.180 2.427 11.454 1.2130 -0.6914 -1.3469 57299TIP3 H281961 3.181 2.509 11.326 -0.9406 0.7266 -0.5205 57300TIP3 OH281962 9.776 5.940 11.826 0.1239 -0.1203 0.5134 57300TIP3 H181963 9.775 5.896 11.741 1.1316 0.0255 0.4080 57300TIP3 H281964 9.803 5.871 11.888 0.7152 0.0968 0.5024 57301TIP3 OH281965 8.930 3.704 12.604 0.4825 -0.3070 0.5545 57301TIP3 H181966 8.976 3.781 12.571 -0.0594 -0.3920 -0.4428 57301TIP3 H281967 8.972 3.630 12.561 -0.0775 -0.4436 0.2365 57302TIP3 OH281968 9.462 6.410 8.890 -0.4480 -0.1801 -0.3907 57302TIP3 H181969 9.425 6.484 8.842 0.4471 0.7499 0.3224 57302TIP3 H281970 9.555 6.431 8.900 -0.3228 -1.0612 0.4382 57303TIP3 OH281971 3.563 10.623 13.962 0.9728 -0.0639 0.1104 57303TIP3 H181972 3.567 10.529 13.978 -2.1807 -0.0707 1.4038 57303TIP3 H281973 3.637 10.659 14.010 2.2690 -1.8376 -0.4612 57304TIP3 OH281974 0.798 4.856 11.142 -1.2714 -0.1985 -0.3028 57304TIP3 H181975 0.861 4.809 11.196 1.1307 0.6053 -2.2037 57304TIP3 H281976 0.764 4.789 11.082 -2.8933 -0.7905 1.1917 57305TIP3 OH281977 10.084 3.660 8.983 1.0337 -0.5523 0.0080 57305TIP3 H181978 10.144 3.726 9.019 0.9520 -1.1773 1.3490 57305TIP3 H281979 10.011 3.658 9.046 -0.1094 -0.2508 -1.2633 57306TIP3 OH281980 6.806 6.073 13.365 0.0376 -0.0098 -0.4712 57306TIP3 H181981 6.736 6.035 13.311 0.1247 -0.6344 -0.1451 57306TIP3 H281982 6.770 6.157 13.394 0.4118 0.8688 -2.4113 57307TIP3 OH281983 6.157 8.694 13.294 -0.4368 0.0074 0.1620 57307TIP3 H181984 6.229 8.756 13.280 0.4679 -0.8446 0.8870 57307TIP3 H281985 6.160 8.637 13.218 -0.8111 0.3997 -0.1539 57308TIP3 OH281986 7.607 3.420 10.983 -0.0395 0.1602 0.1479 57308TIP3 H181987 7.518 3.409 10.951 0.4114 -0.1156 -1.1037 57308TIP3 H281988 7.609 3.508 11.020 -0.9808 -0.0574 0.7459 57309TIP3 OH281989 3.825 9.758 8.376 -0.5981 0.1411 0.0050 57309TIP3 H181990 3.893 9.747 8.442 -0.6361 1.3689 0.2586 57309TIP3 H281991 3.764 9.686 8.392 1.4518 -2.0205 -1.2866 57310TIP3 OH281992 8.939 9.318 15.255 -0.0782 -0.1859 -0.1322 57310TIP3 H181993 9.025 9.342 15.221 1.2727 -1.2154 2.2970 57310TIP3 H281994 8.883 9.394 15.236 1.2991 0.4738 -1.8139 57311TIP3 OH281995 8.068 11.105 8.451 0.4365 0.3162 -0.0034 57311TIP3 H181996 8.141 11.098 8.390 -0.1219 -0.4780 -0.5956 57311TIP3 H281997 8.077 11.028 8.508 1.0890 1.1683 1.1002 57312TIP3 OH281998 4.575 1.894 8.810 -1.1013 -0.9296 0.1526 57312TIP3 H181999 4.644 1.910 8.745 0.4407 1.5193 2.1540 57312TIP3 H282000 4.617 1.841 8.877 -2.0203 -1.6634 0.1643 57313TIP3 OH282001 6.473 0.288 9.369 0.5223 0.3616 -0.5358 57313TIP3 H182002 6.390 0.315 9.330 -0.5930 0.2181 1.5737 57313TIP3 H282003 6.540 0.329 9.314 -0.9869 2.0620 -1.2166 57314TIP3 OH282004 8.636 11.218 11.787 -0.5948 -0.3250 -0.0392 57314TIP3 H182005 8.623 11.292 11.727 -1.2721 -0.1132 0.3537 57314TIP3 H282006 8.729 11.195 11.777 -0.0164 1.4592 0.8185 57315TIP3 OH282007 10.738 8.335 11.544 -0.1199 -0.2204 -0.6594 57315TIP3 H182008 10.645 8.338 11.566 -0.0613 -0.0451 -0.4315 57315TIP3 H282009 10.748 8.396 11.471 -0.2393 -0.4797 -0.8944 57316TIP3 OH282010 10.295 7.891 14.273 0.6225 -0.7953 0.2935 57316TIP3 H182011 10.269 7.817 14.218 -0.5696 -0.3814 0.2717 57316TIP3 H282012 10.388 7.875 14.291 0.9409 -1.1861 -1.4461 57317TIP3 OH282013 3.378 9.624 10.995 0.4472 -0.1098 0.1098 57317TIP3 H182014 3.449 9.603 11.057 0.7101 1.5700 0.4395 57317TIP3 H282015 3.415 9.694 10.940 0.3847 -1.8824 -2.3151 57318TIP3 OH282016 7.146 10.257 11.505 -0.1854 0.0199 -0.1844 57318TIP3 H182017 7.164 10.164 11.522 -0.3487 -0.1134 -0.7384 57318TIP3 H282018 7.188 10.302 11.578 1.4888 -0.3636 -0.8697 57319TIP3 OH282019 11.039 4.589 11.453 0.2863 0.0282 -0.1109 57319TIP3 H182020 11.079 4.587 11.540 1.8875 0.4117 -0.8016 57319TIP3 H282021 10.984 4.511 11.450 -1.4466 1.0796 1.9653 57320TIP3 OH282022 6.567 1.340 13.271 0.0566 -0.0670 0.1790 57320TIP3 H182023 6.502 1.272 13.257 0.8282 -0.9777 0.8714 57320TIP3 H282024 6.522 1.408 13.321 -0.9770 0.3849 -1.2934 57321TIP3 OH282025 4.644 4.599 10.591 0.0745 0.3736 -0.0691 57321TIP3 H182026 4.643 4.647 10.674 1.6117 2.0648 -0.9319 57321TIP3 H282027 4.560 4.619 10.551 -0.8999 -0.8777 1.2528 57322TIP3 OH282028 9.904 1.461 12.496 0.1703 0.2914 0.1638 57322TIP3 H182029 9.861 1.445 12.412 1.3626 -1.9326 -0.1139 57322TIP3 H282030 9.996 1.443 12.479 0.4415 -0.1547 1.9406 57323TIP3 OH282031 1.950 7.202 7.882 0.0738 0.0171 0.0370 57323TIP3 H182032 1.987 7.118 7.907 2.4135 0.3512 -1.9333 57323TIP3 H282033 2.025 7.262 7.881 -0.5729 0.9734 -3.2855 57324TIP3 OH282034 9.041 9.045 7.650 -0.3713 0.4392 0.1608 57324TIP3 H182035 8.954 9.029 7.686 -0.1540 -0.4001 0.3326 57324TIP3 H282036 9.029 9.121 7.592 -1.0466 0.8294 0.7800 57325TIP3 OH282037 11.311 9.738 9.096 -0.1815 -0.0885 0.2571 57325TIP3 H182038 11.244 9.805 9.082 -1.0877 -1.3250 -1.6911 57325TIP3 H282039 11.272 9.678 9.160 -0.8458 -0.6223 -0.6209 57326TIP3 OH282040 11.114 10.662 9.902 -0.7086 -0.1320 -0.0929 57326TIP3 H182041 11.034 10.629 9.861 0.5798 -0.8150 -2.2264 57326TIP3 H282042 11.160 10.708 9.832 0.3562 1.0542 1.3241 57327TIP3 OH282043 5.713 5.475 12.039 0.3813 0.1675 0.1889 57327TIP3 H182044 5.693 5.434 11.955 1.0758 -0.0058 0.1024 57327TIP3 H282045 5.628 5.503 12.073 -0.0567 -0.9110 0.0277 57328TIP3 OH282046 9.138 11.562 11.470 0.8322 -0.1470 0.7073 57328TIP3 H182047 9.152 11.468 11.480 -0.7387 -0.3684 1.1393 57328TIP3 H282048 9.166 11.600 11.553 0.1650 -0.4160 1.0626 57329TIP3 OH282049 6.812 11.146 11.660 0.4600 -0.4672 0.3172 57329TIP3 H182050 6.902 11.125 11.636 -0.1527 -0.5868 -2.0621 57329TIP3 H282051 6.815 11.238 11.687 1.1599 -0.2453 -0.4961 57330TIP3 OH282052 2.688 0.625 9.351 0.2489 -0.3279 0.1851 57330TIP3 H182053 2.661 0.603 9.441 -0.0095 1.4188 0.5823 57330TIP3 H282054 2.623 0.582 9.296 0.1423 -1.0518 0.8477 57331TIP3 OH282055 6.463 6.956 11.790 -0.1632 -0.3621 -0.2056 57331TIP3 H182056 6.401 6.932 11.859 0.3472 -2.0204 -0.3008 57331TIP3 H282057 6.409 6.999 11.723 -0.7743 0.6232 0.8742 57332TIP3 OH282058 5.774 2.142 13.137 -0.3457 0.7268 -0.3172 57332TIP3 H182059 5.846 2.205 13.137 0.6689 -0.4009 -0.4029 57332TIP3 H282060 5.787 2.090 13.216 -0.0904 -0.5391 -1.1601 57333TIP3 OH282061 3.236 1.613 14.471 -0.6919 0.1637 -0.5135 57333TIP3 H182062 3.158 1.642 14.424 -2.0444 0.2038 1.5935 57333TIP3 H282063 3.237 1.666 14.551 1.9280 0.6629 -0.7992 57334TIP3 OH282064 5.983 1.132 12.410 -0.3130 -0.2041 -0.0591 57334TIP3 H182065 6.026 1.052 12.379 0.7515 0.1946 0.3657 57334TIP3 H282066 6.003 1.198 12.344 -1.4265 -0.3311 -0.5556 57335TIP3 OH282067 9.277 6.908 9.499 -0.0162 -0.0669 0.4193 57335TIP3 H182068 9.274 6.855 9.578 -1.5140 0.2548 0.5947 57335TIP3 H282069 9.321 6.988 9.526 3.0023 -1.4261 -0.0341 57336TIP3 OH282070 11.482 8.570 8.611 -0.2217 -0.3799 -0.6006 57336TIP3 H182071 11.524 8.527 8.686 -0.8397 0.9416 0.5605 57336TIP3 H282072 11.388 8.556 8.624 -0.5940 2.5931 0.7645 57337TIP3 OH282073 7.317 10.803 12.321 -0.5620 -0.0082 0.7819 57337TIP3 H182074 7.240 10.750 12.301 0.4251 -1.7695 1.4412 57337TIP3 H282075 7.364 10.810 12.238 -1.6636 1.5997 0.2257 57338TIP3 OH282076 2.152 -0.032 13.896 -0.2334 0.0499 -0.7878 57338TIP3 H182077 2.140 0.055 13.858 0.4947 0.5384 0.0762 57338TIP3 H282078 2.135 -0.020 13.989 -0.8623 -0.8959 -0.7661 57339TIP3 OH282079 7.321 7.045 8.762 0.1465 0.4659 -0.0650 57339TIP3 H182080 7.327 7.034 8.668 0.9437 0.8864 -0.0754 57339TIP3 H282081 7.388 7.111 8.783 1.4750 -1.1184 1.0456 57340TIP3 OH282082 9.225 11.435 15.438 -0.1162 -1.0483 -0.4390 57340TIP3 H182083 9.235 11.361 15.378 2.1770 -1.2252 0.0825 57340TIP3 H282084 9.314 11.464 15.457 -0.8849 0.7822 0.7160 57341TIP3 OH282085 0.242 7.567 13.896 0.5609 -0.1040 -0.7301 57341TIP3 H182086 0.236 7.613 13.980 -1.3198 -1.3042 -0.1587 57341TIP3 H282087 0.271 7.479 13.919 -0.6658 -0.6546 -1.2282 57342TIP3 OH282088 10.330 10.198 13.326 -0.3402 0.3542 -0.1553 57342TIP3 H182089 10.322 10.163 13.237 -0.4550 1.5109 -0.6191 57342TIP3 H282090 10.376 10.129 13.375 2.8252 0.9910 -1.9372 57343TIP3 OH282091 5.756 4.760 11.538 0.2143 -0.1017 0.6184 57343TIP3 H182092 5.804 4.840 11.516 0.2712 0.6102 3.0725 57343TIP3 H282093 5.792 4.694 11.479 2.4542 0.9683 0.6787 57344TIP3 OH282094 4.683 8.100 9.232 -0.2924 -0.5555 0.0200 57344TIP3 H182095 4.688 8.164 9.162 0.6198 -1.8313 -1.1336 57344TIP3 H282096 4.774 8.074 9.248 -0.6724 -1.9477 0.0774 57345TIP3 OH282097 4.338 3.572 12.341 0.3852 -0.0548 0.0191 57345TIP3 H182098 4.249 3.600 12.366 0.8646 0.0747 1.6831 57345TIP3 H282099 4.354 3.617 12.259 -0.5820 1.0161 0.3791 57346TIP3 OH282100 7.364 1.911 10.639 -0.5622 0.1025 -0.1506 57346TIP3 H182101 7.441 1.958 10.609 -0.4602 0.1405 0.1693 57346TIP3 H282102 7.312 1.977 10.685 -0.7821 0.0756 -0.3608 57347TIP3 OH282103 0.894 8.853 9.564 -0.1229 0.2559 -0.3859 57347TIP3 H182104 0.903 8.761 9.538 0.4597 -0.1465 1.1325 57347TIP3 H282105 0.979 8.875 9.602 -0.4473 1.2600 -0.2337 57348TIP3 OH282106 11.242 0.214 12.468 0.3878 -0.2216 0.5089 57348TIP3 H182107 11.265 0.164 12.389 1.2497 -0.9044 1.1623 57348TIP3 H282108 11.290 0.170 12.539 -0.5382 0.2351 1.4548 57349TIP3 OH282109 0.785 1.362 15.208 0.6483 0.0689 0.6216 57349TIP3 H182110 0.787 1.297 15.279 -0.1980 0.3137 0.8769 57349TIP3 H282111 0.874 1.359 15.172 1.1309 0.0151 1.7519 57350TIP3 OH282112 5.066 11.444 11.677 0.4635 0.5443 0.0445 57350TIP3 H182113 5.074 11.417 11.769 -0.5439 1.5732 0.4660 57350TIP3 H282114 5.022 11.529 11.682 -2.0968 -0.6006 -1.5109 57351TIP3 OH282115 7.459 1.762 14.311 0.6076 -0.2814 0.1948 57351TIP3 H182116 7.403 1.772 14.388 -0.3340 2.1263 -0.7116 57351TIP3 H282117 7.403 1.784 14.237 2.0574 -0.4213 -0.9925 57352TIP3 OH282118 8.934 1.903 11.061 0.0667 -0.3527 -0.3987 57352TIP3 H182119 8.939 1.971 10.994 -0.2259 -0.4074 -0.4754 57352TIP3 H282120 8.892 1.829 11.018 -0.4995 -0.2459 -0.0355 57353TIP3 OH282121 0.807 10.816 13.984 -0.3786 0.1959 0.0835 57353TIP3 H182122 0.833 10.852 14.069 0.2309 -1.3698 0.5884 57353TIP3 H282123 0.735 10.872 13.956 0.7637 2.0381 0.6400 57354TIP3 OH282124 6.669 5.537 10.868 0.6136 -0.2506 0.2965 57354TIP3 H182125 6.703 5.522 10.956 -1.5102 1.5379 1.5423 57354TIP3 H282126 6.590 5.483 10.863 1.5694 -1.6135 -1.2000 57355TIP3 OH282127 11.553 10.806 12.200 -0.1884 0.6588 -0.0251 57355TIP3 H182128 11.570 10.823 12.108 -0.7809 -0.6899 -0.4001 57355TIP3 H282129 11.548 10.893 12.240 1.8419 1.2161 -0.9097 57356TIP3 OH282130 6.226 10.826 12.363 0.0515 0.3114 -0.2225 57356TIP3 H182131 6.259 10.915 12.377 1.1587 0.0153 -0.8136 57356TIP3 H282132 6.168 10.833 12.287 -0.3304 0.6342 0.0980 57357TIP3 OH282133 4.885 11.537 13.415 0.1120 0.4084 0.2951 57357TIP3 H182134 4.945 11.565 13.484 1.3100 0.5634 -0.7793 57357TIP3 H282135 4.915 11.449 13.391 1.4944 1.4086 -1.9181 57358TIP3 OH282136 0.588 1.141 12.185 0.5623 0.2027 0.1333 57358TIP3 H182137 0.535 1.184 12.118 0.0043 -0.8545 -0.1176 57358TIP3 H282138 0.678 1.163 12.162 0.3228 0.7474 -0.3236 57359TIP3 OH282139 6.766 11.361 9.063 -0.3542 0.0852 -0.6041 57359TIP3 H182140 6.704 11.366 9.135 0.6499 1.5945 0.2125 57359TIP3 H282141 6.839 11.309 9.097 -0.9592 -1.3673 -1.4326 57360TIP3 OH282142 6.337 10.046 11.775 0.2067 0.1603 -0.4918 57360TIP3 H182143 6.281 9.979 11.735 0.7467 -0.9193 0.4729 57360TIP3 H282144 6.283 10.124 11.780 -0.9741 -0.6577 -0.2274 57361TIP3 OH282145 5.336 0.698 9.334 0.0914 -0.2228 -0.4659 57361TIP3 H182146 5.344 0.763 9.403 -1.6773 -0.4036 -0.0395 57361TIP3 H282147 5.387 0.623 9.366 1.2128 0.5183 -0.4590 57362TIP3 OH282148 5.375 1.064 13.789 -0.4005 0.1555 0.3323 57362TIP3 H182149 5.389 0.970 13.788 -1.9798 -0.1217 0.9464 57362TIP3 H282150 5.384 1.092 13.698 -1.6019 -0.8830 -0.1336 57363TIP3 OH282151 11.531 5.970 13.544 0.5431 -0.2587 -0.2448 57363TIP3 H182152 11.487 6.054 13.560 -0.7355 -0.7710 -0.9002 57363TIP3 H282153 11.621 5.985 13.571 0.4485 1.4544 -0.7148 57364TIP3 OH282154 3.666 2.987 8.568 0.4503 -0.3247 -0.3278 57364TIP3 H182155 3.753 3.012 8.596 0.0010 1.4931 -0.4333 57364TIP3 H282156 3.615 2.982 8.648 0.1219 0.9274 -0.4353 57365TIP3 OH282157 1.425 6.715 9.716 -0.0564 0.1617 0.0691 57365TIP3 H182158 1.436 6.626 9.682 0.4782 -0.3214 1.4402 57365TIP3 H282159 1.499 6.764 9.679 0.7922 -0.4761 0.8900 57366TIP3 OH282160 9.229 4.322 11.451 0.0784 -0.1166 0.0654 57366TIP3 H182161 9.276 4.352 11.528 1.8061 -2.0011 -0.1864 57366TIP3 H282162 9.162 4.262 11.485 -0.3912 0.4817 0.2134 57367TIP3 OH282163 7.193 8.516 11.341 -0.2935 0.2253 0.3261 57367TIP3 H182164 7.229 8.579 11.279 -2.4468 1.6340 0.3900 57367TIP3 H282165 7.139 8.458 11.288 2.0627 -1.9906 0.1941 57368TIP3 OH282166 9.566 5.152 8.824 0.1685 -0.3330 0.5826 57368TIP3 H182167 9.541 5.161 8.916 1.8514 0.5107 1.0078 57368TIP3 H282168 9.572 5.242 8.792 1.8177 -0.4965 0.3236 57369TIP3 OH282169 7.705 10.602 12.632 0.7005 0.2121 -0.1333 57369TIP3 H182170 7.738 10.550 12.559 0.1574 -3.2696 1.8695 57369TIP3 H282171 7.615 10.626 12.606 1.3514 1.2739 -1.5576 57370TIP3 OH282172 4.537 1.839 7.260 -0.0304 0.4553 -0.2016 57370TIP3 H182173 4.522 1.917 7.314 -1.1973 -0.9446 1.6446 57370TIP3 H282174 4.469 1.778 7.288 0.7468 -1.1754 -1.7157 57371TIP3 OH282175 4.919 4.569 10.536 -0.6103 -0.1805 0.4108 57371TIP3 H182176 4.824 4.564 10.537 -0.6177 -1.8649 -1.9165 57371TIP3 H282177 4.942 4.584 10.444 1.3735 1.2659 1.0605 57372TIP3 OH282178 8.268 6.927 9.582 -0.5641 0.7098 0.0479 57372TIP3 H182179 8.287 6.836 9.607 1.2390 0.5028 -1.8260 57372TIP3 H282180 8.181 6.943 9.618 -0.5697 -1.4535 1.2150 57373TIP3 OH282181 1.077 7.293 13.624 0.0549 0.0231 -0.4602 57373TIP3 H182182 0.996 7.289 13.674 0.1770 -0.0410 -0.2677 57373TIP3 H282183 1.049 7.309 13.534 -0.2638 -1.6316 -0.6829 57374TIP3 OH282184 3.500 7.830 13.782 0.0768 -0.2163 -0.3103 57374TIP3 H182185 3.555 7.871 13.849 0.9640 0.8843 -1.6566 57374TIP3 H282186 3.425 7.889 13.773 0.6227 0.3629 -1.2038 57375TIP3 OH282187 1.731 1.782 10.458 -0.0102 0.0285 -0.4642 57375TIP3 H182188 1.698 1.863 10.497 -2.3582 -0.6309 -0.9301 57375TIP3 H282189 1.778 1.738 10.529 0.2314 1.2080 0.1282 57376TIP3 OH282190 5.093 0.697 10.312 0.1459 -0.6657 -0.1061 57376TIP3 H182191 5.082 0.621 10.370 -0.2277 -0.7496 -0.2846 57376TIP3 H282192 5.133 0.764 10.368 3.6174 -1.9994 -0.6955 57377TIP3 OH282193 10.327 6.166 14.292 -0.8996 0.0551 0.0094 57377TIP3 H182194 10.351 6.258 14.288 -1.0640 0.1641 1.0853 57377TIP3 H282195 10.379 6.131 14.365 0.6951 -1.1982 -1.6228 57378TIP3 OH282196 0.745 9.137 14.580 0.2116 -0.5772 -0.3001 57378TIP3 H182197 0.725 9.171 14.667 1.2576 -2.0556 0.5736 57378TIP3 H282198 0.659 9.116 14.542 -0.2637 0.2170 0.3158 57379TIP3 OH282199 10.690 6.016 9.757 -0.5155 0.0874 -0.0633 57379TIP3 H182200 10.755 6.078 9.790 -0.5107 -0.4187 0.9083 57379TIP3 H282201 10.627 6.071 9.710 0.9671 0.5101 -1.6693 57380TIP3 OH282202 11.167 10.248 9.619 0.2148 0.4745 -0.3430 57380TIP3 H182203 11.115 10.267 9.697 0.6000 1.9501 -0.4269 57380TIP3 H282204 11.257 10.267 9.645 0.7561 -1.9073 -0.2455 57381TIP3 OH282205 10.012 8.544 12.657 0.3562 0.0449 -0.5781 57381TIP3 H182206 9.920 8.517 12.655 1.3116 -3.8822 -0.8083 57381TIP3 H282207 10.039 8.540 12.565 0.5561 2.2591 -0.6512 57382TIP3 OH282208 3.410 1.033 8.662 -0.4782 -0.4004 -0.0664 57382TIP3 H182209 3.371 1.045 8.576 0.1412 -0.7372 -0.3961 57382TIP3 H282210 3.405 0.939 8.678 2.2787 -0.8262 -1.1436 57383TIP3 OH282211 4.838 10.563 7.992 -0.0425 0.4359 -0.3147 57383TIP3 H182212 4.933 10.558 8.002 -0.1859 -0.8414 0.5836 57383TIP3 H282213 4.814 10.482 7.947 -0.8068 0.2716 0.3657 57384TIP3 OH282214 5.080 10.933 14.403 0.2742 0.0314 0.8746 57384TIP3 H182215 5.008 10.985 14.366 0.3224 -0.2985 0.3065 57384TIP3 H282216 5.106 10.875 14.332 -1.0888 -2.1826 2.0734 57385TIP3 OH282217 11.232 3.223 15.268 -0.4057 0.1506 0.4531 57385TIP3 H182218 11.304 3.263 15.315 -0.5445 0.1427 0.6706 57385TIP3 H282219 11.171 3.296 15.250 -0.2673 0.1885 0.1265 57386TIP3 OH282220 5.228 1.730 12.992 -0.3204 0.1955 0.0271 57386TIP3 H182221 5.229 1.638 13.018 0.0781 -0.9657 -3.5399 57386TIP3 H282222 5.136 1.749 12.972 -0.1857 0.0280 -0.7958 57387TIP3 OH282223 10.054 8.923 12.191 -0.0731 0.2177 0.3145 57387TIP3 H182224 10.075 8.912 12.098 -0.5128 0.1775 0.2157 57387TIP3 H282225 10.102 8.852 12.235 -0.2178 -0.0357 0.0674 57388TIP3 OH282226 1.666 5.875 8.861 -0.3816 0.0216 0.3316 57388TIP3 H182227 1.734 5.843 8.920 0.3959 0.7131 -0.1589 57388TIP3 H282228 1.584 5.860 8.908 0.0189 -1.6768 0.5500 57389TIP3 OH282229 10.473 3.153 14.383 0.0859 0.5761 -0.2645 57389TIP3 H182230 10.531 3.078 14.395 2.8320 1.9867 -3.3416 57389TIP3 H282231 10.482 3.203 14.464 -0.1504 -1.2855 0.9758 57390TIP3 OH282232 5.970 3.946 11.797 -0.1984 0.1111 0.4891 57390TIP3 H182233 5.914 3.869 11.800 1.2225 -0.9390 1.2332 57390TIP3 H282234 6.009 3.944 11.709 -0.7550 0.4337 0.2301 57391TIP3 OH282235 7.223 8.746 9.777 0.1789 0.1492 0.1078 57391TIP3 H182236 7.203 8.684 9.846 0.3869 -1.2945 -1.0765 57391TIP3 H282237 7.170 8.718 9.703 0.1284 1.5138 -0.4003 57392TIP3 OH282238 6.100 0.224 13.857 0.2943 0.3068 -0.7134 57392TIP3 H182239 6.161 0.283 13.900 -0.4995 0.6955 -0.0908 57392TIP3 H282240 6.100 0.251 13.765 0.9698 0.3676 -0.6962 57393TIP3 OH282241 9.995 11.089 15.317 0.2705 0.0608 0.0503 57393TIP3 H182242 10.068 11.065 15.260 0.5066 -1.0444 0.7831 57393TIP3 H282243 9.967 11.175 15.285 1.9226 0.5444 -0.2244 57394TIP3 OH282244 5.055 2.814 13.891 -0.4320 0.1259 -0.0421 57394TIP3 H182245 5.141 2.790 13.927 -0.9008 -1.0815 0.3247 57394TIP3 H282246 5.001 2.833 13.967 -1.1545 -1.4895 -0.1201 57395TIP3 OH282247 0.454 5.616 14.630 0.0498 -0.2564 -0.4168 57395TIP3 H182248 0.419 5.527 14.629 1.5674 -0.8817 -1.4189 57395TIP3 H282249 0.514 5.619 14.556 0.7418 1.3155 0.1623 57396TIP3 OH282250 1.760 11.078 12.076 -0.1892 -0.0253 0.1535 57396TIP3 H182251 1.792 11.057 11.988 -2.9470 -1.3981 -0.6698 57396TIP3 H282252 1.732 10.993 12.112 -1.0046 0.7872 1.5151 57397TIP3 OH282253 4.908 0.504 8.051 0.3972 0.5732 0.1951 57397TIP3 H182254 4.943 0.415 8.047 1.8594 1.1201 0.2671 57397TIP3 H282255 4.974 0.554 8.099 -1.5918 1.1687 2.5021 57398TIP3 OH282256 9.087 2.818 13.446 0.4529 -0.5078 -0.2832 57398TIP3 H182257 9.131 2.860 13.372 0.7296 1.0448 0.7000 57398TIP3 H282258 8.999 2.855 13.445 0.1813 -1.1438 -0.3339 57399TIP3 OH282259 3.255 11.164 14.142 -0.0020 -0.0080 -0.6413 57399TIP3 H182260 3.185 11.210 14.096 0.3762 1.8749 0.5224 57399TIP3 H282261 3.280 11.093 14.084 -1.1216 0.8390 -2.2432 57400TIP3 OH282262 9.073 0.858 8.365 0.1156 -0.1637 0.0657 57400TIP3 H182263 9.005 0.924 8.377 -1.3323 -1.6125 0.1461 57400TIP3 H282264 9.115 0.882 8.283 -0.2208 0.9728 0.2039 57401TIP3 OH282265 11.190 4.275 10.766 -0.2819 0.2588 -0.0374 57401TIP3 H182266 11.101 4.241 10.770 -0.3169 0.2014 -1.1593 57401TIP3 H282267 11.237 4.225 10.833 -0.8110 -0.5410 -0.2512 57402TIP3 OH282268 8.523 9.142 11.409 0.4387 -0.1038 0.2226 57402TIP3 H182269 8.550 9.083 11.339 -1.6047 0.9808 -1.6218 57402TIP3 H282270 8.530 9.230 11.370 1.1388 0.7031 2.0780 57403TIP3 OH282271 6.330 7.759 12.903 -0.0364 0.5706 0.8457 57403TIP3 H182272 6.278 7.699 12.849 2.5416 -2.3817 1.3630 57403TIP3 H282273 6.269 7.787 12.972 -1.8638 0.0827 -0.4931 57404TIP3 OH282274 9.232 6.553 14.113 0.3204 0.0902 -0.3908 57404TIP3 H182275 9.244 6.572 14.020 -1.5060 -0.5924 -0.8145 57404TIP3 H282276 9.221 6.458 14.118 -2.4600 0.3367 0.0693 57405TIP3 OH282277 1.579 9.703 13.126 -0.2663 -0.5905 0.2096 57405TIP3 H182278 1.565 9.792 13.093 0.3992 -1.0512 -1.4294 57405TIP3 H282279 1.492 9.665 13.130 -0.4291 -0.3325 -0.5568 57406TIP3 OH282280 1.400 10.823 7.755 -0.0048 0.4170 -0.7518 57406TIP3 H182281 1.368 10.810 7.666 0.1448 0.1359 -0.7653 57406TIP3 H282282 1.442 10.740 7.778 1.0783 0.9070 -0.8866 57407TIP3 OH282283 10.475 4.666 12.314 0.2107 -0.1585 -0.2743 57407TIP3 H182284 10.568 4.656 12.295 -0.0418 0.1470 -1.8127 57407TIP3 H282285 10.461 4.618 12.395 1.2903 -2.1341 -1.1981 57408TIP3 OH282286 0.730 3.958 10.063 0.1914 0.2215 -0.1511 57408TIP3 H182287 0.636 3.970 10.052 0.1903 1.2126 0.8736 57408TIP3 H282288 0.738 3.875 10.110 -0.1640 0.2084 -0.1127 57409TIP3 OH282289 6.535 8.546 9.694 0.2459 -0.2713 -0.2811 57409TIP3 H182290 6.556 8.548 9.601 1.7899 -1.7526 -0.0219 57409TIP3 H282291 6.490 8.463 9.707 0.6744 -0.4090 0.3953 57410TIP3 OH282292 1.406 6.810 8.444 0.5691 -0.1751 -0.2379 57410TIP3 H182293 1.366 6.841 8.525 0.3467 -0.9931 -0.0279 57410TIP3 H282294 1.429 6.719 8.462 -0.1782 -0.5984 -1.3406 57411TIP3 OH282295 8.021 0.711 10.981 0.2303 0.2421 -0.3134 57411TIP3 H182296 8.104 0.664 10.984 1.1788 1.8282 -0.2439 57411TIP3 H282297 7.971 0.677 11.054 1.5305 0.4666 0.7178 57412TIP3 OH282298 10.105 8.300 12.766 0.5550 -0.6924 0.6407 57412TIP3 H182299 10.059 8.382 12.752 1.2404 -0.4075 0.0203 57412TIP3 H282300 10.136 8.304 12.857 0.1316 -0.5036 0.7770 57413TIP3 OH282301 7.903 9.918 8.752 -0.3273 0.2070 0.2728 57413TIP3 H182302 7.863 9.928 8.838 0.9678 0.6824 0.8420 57413TIP3 H282303 7.995 9.941 8.765 0.0990 -0.6154 -1.0356 57414TIP3 OH282304 8.663 6.006 11.337 0.2174 -0.1279 0.1780 57414TIP3 H182305 8.600 5.935 11.331 1.0451 -0.8948 0.4162 57414TIP3 H282306 8.617 6.074 11.387 -0.1073 -1.0281 1.1537 57415TIP3 OH282307 5.762 5.967 11.965 0.0387 -0.2510 -0.0012 57415TIP3 H182308 5.705 5.894 11.989 -0.5039 -0.3748 -1.5766 57415TIP3 H282309 5.851 5.934 11.982 -0.2005 -1.2900 -0.6836 57416TIP3 OH282310 3.162 2.951 7.519 0.7737 0.6366 -0.0260 57416TIP3 H182311 3.215 2.875 7.498 -0.0306 -0.0723 0.4601 57416TIP3 H282312 3.079 2.936 7.474 0.4442 0.9930 0.4541 57417TIP3 OH282313 10.513 1.032 14.870 0.2398 -0.0034 -0.0885 57417TIP3 H182314 10.526 1.093 14.943 -0.8157 -1.5698 1.4998 57417TIP3 H282315 10.439 1.069 14.821 0.6606 0.8187 -0.1321 57418TIP3 OH282316 1.874 7.032 13.220 0.4799 -0.1430 -0.4660 57418TIP3 H182317 1.935 7.005 13.289 0.1387 -0.3364 -0.2343 57418TIP3 H282318 1.873 7.128 13.225 0.8500 -0.1340 -0.5461 57419TIP3 OH282319 3.635 4.964 13.687 0.4731 -0.1697 -0.4808 57419TIP3 H182320 3.629 5.056 13.662 -2.2130 0.3584 1.5831 57419TIP3 H282321 3.547 4.929 13.672 0.6193 -1.5781 1.5497 57420TIP3 OH282322 7.484 5.740 7.113 -0.0959 0.2772 -0.5216 57420TIP3 H182323 7.543 5.718 7.185 -0.8308 0.8967 0.3040 57420TIP3 H282324 7.421 5.801 7.152 -0.1149 1.1560 -1.8654 57421TIP3 OH282325 10.766 1.741 9.444 0.1817 -0.4815 0.7687 57421TIP3 H182326 10.676 1.772 9.444 0.3181 -0.0738 0.7354 57421TIP3 H282327 10.811 1.799 9.382 0.0799 -1.8569 -0.6502 57422TIP3 OH282328 2.657 0.609 13.229 -0.8485 -0.1698 -0.0722 57422TIP3 H182329 2.716 0.614 13.154 -1.4044 -0.8380 -0.5620 57422TIP3 H282330 2.592 0.677 13.212 0.4097 1.4074 1.0643 57423TIP3 OH282331 10.812 4.992 11.112 -0.7101 0.2037 0.1743 57423TIP3 H182332 10.732 5.025 11.071 -0.3774 1.5198 0.5313 57423TIP3 H282333 10.858 5.071 11.142 0.9286 -0.4937 -0.4029 57424TIP3 OH282334 -0.002 2.279 10.465 -0.4234 -0.1377 0.8235 57424TIP3 H182335 0.091 2.290 10.488 0.0411 -1.0467 -0.5293 57424TIP3 H282336 -0.006 2.298 10.372 -1.6885 0.2793 0.9438 57425TIP3 OH282337 1.470 8.642 10.255 0.3937 -0.1213 -0.0017 57425TIP3 H182338 1.454 8.547 10.247 0.9397 -0.3088 0.9709 57425TIP3 H282339 1.460 8.660 10.349 3.3782 0.1848 0.3541 57426TIP3 OH282340 9.835 10.315 10.141 -0.1158 -0.0580 0.0707 57426TIP3 H182341 9.782 10.362 10.205 -0.1635 -0.0993 0.0620 57426TIP3 H282342 9.906 10.376 10.119 -1.1221 0.7142 -1.2192 57427TIP3 OH282343 6.229 8.373 10.840 -0.0401 -0.1113 -0.0037 57427TIP3 H182344 6.288 8.379 10.765 0.0148 -1.7209 -0.1248 57427TIP3 H282345 6.168 8.303 10.818 -1.8094 1.2515 0.2899 57428TIP3 OH282346 2.179 8.920 12.123 0.3482 0.1977 0.0584 57428TIP3 H182347 2.088 8.892 12.111 0.2561 0.4439 0.1696 57428TIP3 H282348 2.228 8.869 12.058 0.0817 0.3293 -0.2510 57429TIP3 OH282349 5.574 6.237 8.739 0.0834 -0.5641 0.1601 57429TIP3 H182350 5.561 6.328 8.713 -1.8892 0.2807 3.4516 57429TIP3 H282351 5.492 6.194 8.714 -1.3658 0.0079 3.4467 57430TIP3 OH282352 7.672 10.970 15.174 -0.1463 0.0518 0.2066 57430TIP3 H182353 7.692 11.042 15.113 -1.4736 1.4017 1.2738 57430TIP3 H282354 7.578 10.956 15.163 -0.1152 -0.7246 0.8677 57431TIP3 OH282355 2.093 1.216 10.446 0.1124 0.9708 0.1628 57431TIP3 H182356 2.073 1.177 10.361 -0.5366 0.8556 0.3589 57431TIP3 H282357 2.186 1.201 10.458 0.2393 1.1049 -0.5869 57432TIP3 OH282358 6.922 5.317 8.739 0.2311 0.4210 0.6517 57432TIP3 H182359 6.827 5.315 8.726 0.3221 2.5017 -0.8474 57432TIP3 H282360 6.955 5.240 8.693 -0.7026 -0.1855 0.9796 57433TIP3 OH282361 5.947 4.950 10.106 0.6702 0.5940 -0.0459 57433TIP3 H182362 5.940 5.021 10.042 -1.6479 -0.8518 -1.5368 57433TIP3 H282363 6.027 4.904 10.082 0.5241 0.8596 -1.0746 57434TIP3 OH282364 6.094 6.670 14.736 0.3890 0.0639 -0.3644 57434TIP3 H182365 6.021 6.720 14.701 -0.0358 0.6058 1.2230 57434TIP3 H282366 6.119 6.716 14.816 1.2512 -1.1668 0.1126 57435TIP3 OH282367 8.895 4.071 10.761 0.2345 0.3792 0.4352 57435TIP3 H182368 8.833 4.054 10.831 -0.3356 -0.0968 -0.1729 57435TIP3 H282369 8.843 4.065 10.681 0.4794 2.6710 0.0228 57436TIP3 OH282370 9.685 8.750 8.356 0.2970 0.2490 -0.7577 57436TIP3 H182371 9.764 8.729 8.306 0.6501 0.2596 -0.2094 57436TIP3 H282372 9.713 8.816 8.419 -0.2165 0.4605 -0.7483 57437TIP3 OH282373 8.268 7.535 13.453 0.2728 0.0160 0.2137 57437TIP3 H182374 8.226 7.472 13.512 0.5231 -0.1999 0.1621 57437TIP3 H282375 8.247 7.621 13.491 0.7315 -0.1336 0.8219 57438TIP3 OH282376 7.416 4.926 11.037 0.1472 -0.7238 -0.1456 57438TIP3 H182377 7.462 5.002 11.072 0.7307 -1.4785 0.7614 57438TIP3 H282378 7.324 4.952 11.034 0.5486 0.7186 -1.7449 57439TIP3 OH282379 9.592 11.233 8.041 0.0494 0.3588 0.1724 57439TIP3 H182380 9.518 11.178 8.015 -0.2144 0.7549 0.0749 57439TIP3 H282381 9.587 11.237 8.136 0.6194 -0.5406 0.2510 57440TIP3 OH282382 5.773 10.536 10.864 -0.0469 0.6481 -0.2870 57440TIP3 H182383 5.795 10.458 10.916 -0.7641 0.3799 -0.3779 57440TIP3 H282384 5.683 10.521 10.835 -0.5132 1.9164 0.4401 57441TIP3 OH282385 3.074 5.901 9.054 0.5546 0.0267 0.1529 57441TIP3 H182386 3.044 5.914 9.144 -0.3369 1.5363 -0.3256 57441TIP3 H282387 3.020 5.960 9.002 0.9497 -0.9230 -1.4085 57442TIP3 OH282388 10.802 0.647 13.829 0.1877 -0.7089 0.1690 57442TIP3 H182389 10.859 0.719 13.855 -0.2189 -0.5636 0.6856 57442TIP3 H282390 10.742 0.686 13.765 -0.0306 -0.5834 0.4469 57443TIP3 OH282391 9.276 0.624 15.224 -0.1158 -0.3157 0.0490 57443TIP3 H182392 9.364 0.596 15.197 -0.5222 -0.5827 -1.0226 57443TIP3 H282393 9.283 0.634 15.319 0.5229 -2.4148 0.2740 57444TIP3 OH282394 8.627 0.303 8.664 -0.9341 0.7314 0.2366 57444TIP3 H182395 8.574 0.296 8.585 -0.7318 -0.0716 0.1630 57444TIP3 H282396 8.662 0.214 8.678 0.3226 1.2149 0.3156 57445TIP3 OH282397 11.006 10.081 12.813 -0.2201 -0.2532 -0.0519 57445TIP3 H182398 11.058 10.148 12.858 0.8795 -1.0586 -0.0932 57445TIP3 H282399 10.980 10.020 12.882 -0.4741 -0.2563 -0.1511 57446TIP3 OH282400 9.489 0.969 8.943 0.2567 -0.6900 -0.0704 57446TIP3 H182401 9.570 0.977 8.892 0.2202 -0.8402 -0.1537 57446TIP3 H282402 9.499 1.033 9.014 -0.1349 0.2481 -0.8434 57447TIP3 OH282403 8.413 9.261 13.369 -0.1927 0.1000 0.1816 57447TIP3 H182404 8.350 9.197 13.336 0.2874 -0.4499 0.3046 57447TIP3 H282405 8.384 9.345 13.333 -1.3607 -0.0433 0.7586 57448TIP3 OH282406 5.995 1.907 8.821 -0.4866 -0.4838 -0.2511 57448TIP3 H182407 5.998 1.827 8.873 -1.0718 -0.2684 0.1266 57448TIP3 H282408 5.914 1.901 8.771 -0.7859 0.0876 0.1459 57449TIP3 OH282409 7.633 3.690 13.438 0.4330 -0.0204 -0.3905 57449TIP3 H182410 7.590 3.634 13.373 2.1214 -0.9674 -0.7383 57449TIP3 H282411 7.726 3.681 13.419 1.1893 -1.8770 3.3104 57450TIP3 OH282412 10.606 11.143 8.907 0.3783 -0.2229 -0.4750 57450TIP3 H182413 10.612 11.146 9.003 0.0381 0.8575 -0.4728 57450TIP3 H282414 10.638 11.056 8.884 0.9539 -0.3097 0.5843 57451TIP3 OH282415 7.199 3.703 13.536 -0.2302 0.1156 -0.2256 57451TIP3 H182416 7.193 3.760 13.612 -1.3208 0.4256 -0.5433 57451TIP3 H282417 7.259 3.748 13.476 -0.3321 0.4564 -0.0702 57452TIP3 OH282418 3.714 8.318 13.992 0.3408 0.5901 0.5883 57452TIP3 H182419 3.795 8.289 13.950 -0.4952 -0.4070 -0.4306 57452TIP3 H282420 3.659 8.348 13.920 -1.4387 -1.9030 0.7436 57453TIP3 OH282421 1.007 3.795 12.505 -0.2297 0.7330 0.3823 57453TIP3 H182422 1.098 3.794 12.476 -0.8729 -0.1946 -1.8242 57453TIP3 H282423 0.965 3.861 12.449 -0.5501 2.8399 2.8974 57454TIP3 OH282424 6.412 9.643 9.043 -0.1909 -0.4431 -0.0578 57454TIP3 H182425 6.490 9.595 9.073 -0.8106 -1.3977 0.1012 57454TIP3 H282426 6.414 9.725 9.092 1.9970 0.6419 -1.8366 57455TIP3 OH282427 0.075 2.781 14.243 -0.1190 -1.0269 -0.1900 57455TIP3 H182428 0.115 2.707 14.290 -0.5280 -1.2542 -0.1896 57455TIP3 H282429 0.101 2.768 14.152 1.4863 -0.0468 0.0965 57456TIP3 OH282430 10.248 9.042 13.194 -0.1690 0.6143 0.0095 57456TIP3 H182431 10.285 8.989 13.265 0.3170 0.1594 -0.5791 57456TIP3 H282432 10.310 9.033 13.122 -1.5853 -0.4419 -1.1379 57457TIP3 OH282433 10.175 1.275 13.728 -0.3296 0.2044 -0.5400 57457TIP3 H182434 10.132 1.353 13.691 -1.2702 0.8768 1.7814 57457TIP3 H282435 10.169 1.287 13.823 -0.3291 -2.6247 -0.0900 57458TIP3 OH282436 0.955 6.755 8.208 -0.1592 -0.1061 -0.0527 57458TIP3 H182437 0.936 6.702 8.285 -1.0519 1.1027 0.6000 57458TIP3 H282438 1.048 6.777 8.216 -0.3533 0.4061 0.9595 57459TIP3 OH282439 11.300 6.148 14.210 -0.1372 -0.4512 -0.9453 57459TIP3 H182440 11.363 6.115 14.274 0.4365 0.1487 -1.1814 57459TIP3 H282441 11.314 6.095 14.132 -0.4809 -0.8477 -0.7350 57460TIP3 OH282442 10.911 8.509 13.250 -0.5502 0.0088 -0.5105 57460TIP3 H182443 10.849 8.581 13.234 -1.9960 -1.0641 0.0036 57460TIP3 H282444 10.864 8.431 13.221 0.5943 -0.8425 -0.1114 57461TIP3 OH282445 10.921 7.548 9.949 0.1683 -0.1378 0.0926 57461TIP3 H182446 10.886 7.542 9.860 0.8966 -0.5164 -0.1780 57461TIP3 H282447 10.881 7.627 9.985 -0.4311 -0.1878 -0.4312 57462TIP3 OH282448 6.960 6.192 14.087 0.1840 -0.2361 -0.8738 57462TIP3 H182449 6.952 6.102 14.118 1.9682 0.4423 1.9327 57462TIP3 H282450 6.980 6.184 13.993 -0.0834 -2.7221 -0.7655 57463TIP3 OH282451 7.281 9.573 14.601 0.6930 -0.2812 -0.0774 57463TIP3 H182452 7.274 9.668 14.594 0.8050 -0.1902 0.8565 57463TIP3 H282453 7.195 9.545 14.633 0.8347 -0.4331 0.1706 57464TIP3 OH282454 4.101 1.622 10.043 0.2897 0.3055 0.2334 57464TIP3 H182455 4.190 1.607 10.011 0.3989 0.4215 0.4802 57464TIP3 H282456 4.045 1.579 9.978 0.5344 0.0424 0.1938 57465TIP3 OH282457 8.017 9.590 9.150 0.2672 -0.1838 0.2693 57465TIP3 H182458 8.012 9.685 9.141 1.9490 0.1386 1.8609 57465TIP3 H282459 8.110 9.570 9.140 0.1502 -1.4555 1.3352 57466TIP3 OH282460 5.065 9.572 13.465 0.0084 0.5913 0.0495 57466TIP3 H182461 5.099 9.532 13.545 -1.4226 -0.4752 0.1728 57466TIP3 H282462 5.118 9.651 13.453 1.3468 -0.0921 1.1252 57467TIP3 OH282463 8.767 5.973 9.468 0.0195 0.0854 -0.4469 57467TIP3 H182464 8.833 5.907 9.484 -2.0026 -1.6130 1.5297 57467TIP3 H282465 8.776 6.035 9.540 -0.1034 0.2346 -0.5570 57468TIP3 OH282466 5.531 5.375 8.784 -0.7131 -0.3760 -0.3057 57468TIP3 H182467 5.571 5.393 8.869 -1.6153 -0.7788 0.2169 57468TIP3 H282468 5.601 5.333 8.733 -0.5975 -1.5179 0.7533 57469TIP3 OH282469 9.960 4.718 12.177 0.6438 0.0591 0.0232 57469TIP3 H182470 9.956 4.791 12.239 0.5173 -0.4817 0.6502 57469TIP3 H282471 10.042 4.674 12.196 -0.9351 -2.1960 2.2072 57470TIP3 OH282472 9.893 6.168 8.125 -0.5626 0.4988 0.8952 57470TIP3 H182473 9.855 6.146 8.210 1.2616 -2.0649 1.1564 57470TIP3 H282474 9.874 6.093 8.069 0.3517 1.0768 -0.2493 57471TIP3 OH282475 6.141 9.216 13.852 0.3765 0.2077 1.0144 57471TIP3 H182476 6.236 9.221 13.848 0.5492 -1.2025 2.2577 57471TIP3 H282477 6.123 9.140 13.908 -1.4807 -0.9832 -1.0147 57472TIP3 OH282478 6.841 11.269 12.940 -0.4943 0.3439 0.1812 57472TIP3 H182479 6.782 11.268 12.865 1.6459 1.4325 -1.6546 57472TIP3 H282480 6.790 11.310 13.010 -2.4211 -0.2895 -0.7696 57473TIP3 OH282481 11.082 8.412 11.067 0.2337 0.2368 0.3307 57473TIP3 H182482 10.997 8.376 11.044 0.1573 0.2801 0.5407 57473TIP3 H282483 11.145 8.347 11.036 0.0605 -0.6172 1.7035 57474TIP3 OH282484 5.503 3.626 9.271 0.2938 0.6678 0.0336 57474TIP3 H182485 5.545 3.550 9.229 -2.3889 -0.8342 -0.1644 57474TIP3 H282486 5.459 3.589 9.347 -2.2219 1.7109 -0.8282 57475TIP3 OH282487 1.282 2.779 7.987 0.0104 0.2109 -0.1461 57475TIP3 H182488 1.188 2.772 7.974 -0.0975 1.3325 -0.0389 57475TIP3 H282489 1.302 2.711 8.051 -0.5507 -0.7108 -0.9284 57476TIP3 OH282490 8.693 0.523 14.081 -0.1445 0.0893 -0.1370 57476TIP3 H182491 8.695 0.555 14.171 -0.6084 -0.6012 0.1308 57476TIP3 H282492 8.654 0.595 14.031 -1.3744 -0.1069 0.4896 57477TIP3 OH282493 8.485 7.606 11.251 -0.1959 0.6532 0.6014 57477TIP3 H182494 8.485 7.655 11.333 -0.9262 -0.2392 1.1633 57477TIP3 H282495 8.392 7.589 11.234 -0.0425 0.7492 -0.3710 57478TIP3 OH282496 6.528 5.768 8.446 0.0670 0.0988 -0.1568 57478TIP3 H182497 6.442 5.748 8.408 -0.1475 1.1983 -0.2643 57478TIP3 H282498 6.585 5.699 8.411 -1.0760 -1.6776 1.2514 57479TIP3 OH282499 11.532 5.293 9.303 -0.5929 -0.2911 -0.0521 57479TIP3 H182500 11.614 5.311 9.349 -1.2145 0.8940 0.6300 57479TIP3 H282501 11.506 5.378 9.267 -2.6960 -0.1373 1.6935 57480TIP3 OH282502 2.834 2.201 12.560 0.5286 -0.0421 0.0740 57480TIP3 H182503 2.834 2.111 12.593 -1.4450 -0.0646 0.1557 57480TIP3 H282504 2.879 2.196 12.476 2.5485 -0.6248 1.1135 57481TIP3 OH282505 0.584 2.728 11.851 -0.1735 -0.1527 -0.1251 57481TIP3 H182506 0.492 2.706 11.832 -0.2525 0.7993 -0.9253 57481TIP3 H282507 0.615 2.655 11.904 -0.7712 -1.5718 -1.6528 57482TIP3 OH282508 2.135 0.619 10.016 0.3433 0.1782 -0.4553 57482TIP3 H182509 2.160 0.698 10.064 1.0296 0.0594 -0.5997 57482TIP3 H282510 2.043 0.604 10.039 -0.0088 1.4174 -0.9813 57483TIP3 OH282511 0.586 7.981 7.428 0.0605 -0.5672 0.0652 57483TIP3 H182512 0.607 7.981 7.335 0.1076 1.3878 0.0383 57483TIP3 H282513 0.669 8.002 7.471 -0.0953 -0.8472 0.5136 57484TIP3 OH282514 9.666 0.311 9.892 0.0166 0.0503 0.1576 57484TIP3 H182515 9.734 0.271 9.838 0.8365 -1.0536 1.9313 57484TIP3 H282516 9.587 0.262 9.869 -0.4220 1.7062 -2.3231 57485TIP3 OH282517 4.132 8.489 12.958 0.5012 -0.2281 0.3312 57485TIP3 H182518 4.143 8.533 12.874 -1.2270 -1.3581 -0.5373 57485TIP3 H282519 4.103 8.400 12.936 -1.0869 -0.2253 2.1044 57486TIP3 OH282520 5.078 0.500 12.306 0.1625 -0.4107 -0.9591 57486TIP3 H182521 5.003 0.556 12.285 -1.5239 -2.5768 -1.0434 57486TIP3 H282522 5.121 0.485 12.222 1.2320 1.4962 -0.7962 57487TIP3 OH282523 9.642 1.154 13.130 0.1590 0.4682 -0.1958 57487TIP3 H182524 9.638 1.227 13.068 1.4171 0.7837 0.0659 57487TIP3 H282525 9.678 1.193 13.210 -0.4826 -0.1468 0.4037 57488TIP3 OH282526 10.401 9.242 11.532 0.2862 0.2863 -0.4794 57488TIP3 H182527 10.401 9.215 11.624 0.2243 -0.5672 -0.7295 57488TIP3 H282528 10.371 9.333 11.535 0.0346 0.1905 0.3261 57489TIP3 OH282529 7.823 11.158 14.251 -0.2218 -0.1752 0.0619 57489TIP3 H182530 7.806 11.142 14.344 0.3021 0.8806 0.3488 57489TIP3 H282531 7.736 11.172 14.213 -0.3310 1.2386 0.7632 57490TIP3 OH282532 7.444 8.599 9.623 0.1016 0.4667 0.6880 57490TIP3 H182533 7.351 8.581 9.626 0.1639 0.0373 0.0362 57490TIP3 H282534 7.477 8.566 9.707 -0.2564 0.2448 0.7416 57491TIP3 OH282535 2.790 5.068 10.278 -0.5193 -0.1257 -0.1692 57491TIP3 H182536 2.862 5.128 10.298 0.1828 -0.9837 -0.0686 57491TIP3 H282537 2.733 5.073 10.354 0.0288 -0.3066 0.2595 57492TIP3 OH282538 5.119 9.623 14.587 -0.0303 -0.6504 -0.8111 57492TIP3 H182539 5.025 9.609 14.596 0.0131 -0.5681 -0.2136 57492TIP3 H282540 5.154 9.609 14.675 0.4770 -0.3754 -0.9685 57493TIP3 OH282541 6.744 7.679 15.584 0.2536 0.0660 -0.0413 57493TIP3 H182542 6.771 7.620 15.514 -0.6293 -0.1418 -0.2200 57493TIP3 H282543 6.663 7.641 15.618 -0.4394 1.2560 -0.2767 57494TIP3 OH282544 0.796 3.589 6.911 0.2184 0.5609 -0.0441 57494TIP3 H182545 0.733 3.557 6.975 0.2067 -0.2107 -0.4223 57494TIP3 H282546 0.852 3.513 6.893 0.1869 0.7457 -0.9774 57495TIP3 OH282547 4.967 8.924 9.806 0.1852 -0.4482 0.3396 57495TIP3 H182548 5.025 8.891 9.736 0.6597 -0.4256 0.7149 57495TIP3 H282549 4.900 8.973 9.759 0.3559 -0.6413 -0.1226 57496TIP3 OH282550 9.117 4.139 10.105 -0.1389 0.3839 0.3599 57496TIP3 H182551 9.059 4.175 10.038 -0.8711 0.2985 0.9358 57496TIP3 H282552 9.204 4.140 10.065 -0.9914 -3.1545 -2.1187 57497TIP3 OH282553 9.510 3.589 12.903 0.5530 -0.2876 0.3953 57497TIP3 H182554 9.493 3.608 12.811 0.2456 -3.1843 -0.2243 57497TIP3 H282555 9.559 3.666 12.934 -0.5221 1.3808 -1.7707 57498TIP3 OH282556 10.524 8.267 13.872 -0.4631 0.4433 0.6103 57498TIP3 H182557 10.488 8.210 13.805 1.6487 -1.1621 0.7221 57498TIP3 H282558 10.479 8.242 13.953 -1.6908 1.0881 0.1426 57499TIP3 OH282559 2.682 11.063 8.729 0.6709 -0.1495 0.3252 57499TIP3 H182560 2.681 11.046 8.824 1.2090 -1.7803 0.0712 57499TIP3 H282561 2.599 11.028 8.698 1.2584 -1.2506 -0.0415 57500TIP3 OH282562 6.110 4.191 12.137 0.2521 -0.0355 0.5179 57500TIP3 H182563 6.093 4.253 12.066 -0.5297 0.4703 1.1361 57500TIP3 H282564 6.043 4.210 12.203 0.1095 -1.4134 0.8042 57501TIP3 OH282565 10.282 0.639 9.940 0.3928 0.1718 0.5162 57501TIP3 H182566 10.275 0.555 9.984 -1.3593 -0.3495 -0.6433 57501TIP3 H282567 10.319 0.698 10.005 -0.1708 -1.0532 1.9907 57502TIP3 OH282568 1.163 1.872 13.251 -0.3069 -0.2781 0.6364 57502TIP3 H182569 1.134 1.795 13.300 -0.8986 -0.7476 -0.4093 57502TIP3 H282570 1.184 1.839 13.164 0.0086 0.6531 0.3439 57503TIP3 OH282571 10.671 6.972 13.864 0.2051 0.2642 0.3082 57503TIP3 H182572 10.698 6.881 13.852 -1.1811 -0.1417 0.0711 57503TIP3 H282573 10.576 6.971 13.848 0.3812 2.0047 -1.2185 57504TIP3 OH282574 9.638 11.289 7.102 0.4440 0.2814 0.4539 57504TIP3 H182575 9.602 11.216 7.051 3.1373 -0.7592 -0.0849 57504TIP3 H282576 9.561 11.340 7.128 -1.3125 -1.2305 -1.4658 57505TIP3 OH282577 3.437 2.777 10.668 -0.0408 0.4219 -0.1989 57505TIP3 H182578 3.480 2.818 10.743 0.6423 0.2366 -0.4823 57505TIP3 H282579 3.440 2.844 10.600 -2.4847 1.3606 0.5262 57506TIP3 OH282580 6.675 6.651 13.506 0.7761 0.3786 -0.5137 57506TIP3 H182581 6.656 6.744 13.492 0.6428 0.8837 2.5083 57506TIP3 H282582 6.763 6.649 13.543 0.7512 -0.6958 -0.4842 57507TIP3 OH282583 5.915 7.877 8.055 -0.0673 0.4251 -0.1208 57507TIP3 H182584 5.827 7.900 8.027 -0.4368 -0.0173 0.6288 57507TIP3 H282585 5.956 7.837 7.978 -0.8758 -0.3144 -0.1706 57508TIP3 OH282586 10.500 7.122 9.748 0.5783 -0.6098 -0.2061 57508TIP3 H182587 10.466 7.033 9.747 0.1389 -0.4450 -0.9600 57508TIP3 H282588 10.556 7.126 9.825 -0.4461 -1.1424 0.5843 57509TIP3 OH282589 7.855 0.964 11.549 -0.0181 0.3171 0.3936 57509TIP3 H182590 7.795 0.984 11.477 -1.1204 1.8355 1.6949 57509TIP3 H282591 7.856 0.868 11.553 -0.2061 0.2084 -1.3946 57510TIP3 OH282592 2.386 8.640 8.129 -0.1827 0.0035 -0.2164 57510TIP3 H182593 2.318 8.594 8.080 -0.1933 -1.2964 0.9518 57510TIP3 H282594 2.341 8.676 8.205 0.0876 0.7904 -0.4204 57511TIP3 OH282595 9.818 3.547 10.398 0.0758 0.2885 -0.0646 57511TIP3 H182596 9.746 3.609 10.391 -0.0123 0.5331 2.1371 57511TIP3 H282597 9.801 3.482 10.330 -1.4095 1.1220 -0.5397 57512TIP3 OH282598 10.789 5.605 14.154 0.5220 0.2572 0.6582 57512TIP3 H182599 10.753 5.687 14.122 0.4436 0.2260 0.6669 57512TIP3 H282600 10.882 5.624 14.169 0.7279 0.0553 -0.3215 57513TIP3 OH282601 0.111 7.647 15.092 -0.2749 0.0547 -0.1819 57513TIP3 H182602 0.140 7.735 15.066 0.8015 0.0972 1.0779 57513TIP3 H282603 0.150 7.589 15.028 1.8534 0.2103 0.9029 57514TIP3 OH282604 2.392 9.416 10.320 0.7187 -0.3089 0.6016 57514TIP3 H182605 2.379 9.437 10.228 -0.2829 0.7296 0.9683 57514TIP3 H282606 2.483 9.440 10.337 0.3787 1.2497 0.3322 57515TIP3 OH282607 9.018 6.426 11.850 -0.2737 0.1686 0.8843 57515TIP3 H182608 8.981 6.369 11.918 0.7649 -1.2276 0.3185 57515TIP3 H282609 8.977 6.397 11.769 2.2175 -1.7085 0.1719 57516TIP3 OH282610 4.515 4.747 11.426 0.0826 0.0594 0.1312 57516TIP3 H182611 4.478 4.773 11.511 -1.2098 -0.9483 -0.0839 57516TIP3 H282612 4.531 4.830 11.380 0.8680 0.6186 1.3714 57517TIP3 OH282613 3.034 11.167 9.009 -0.1687 0.6420 -0.4694 57517TIP3 H182614 3.074 11.178 9.096 -0.7803 -0.0102 -0.0949 57517TIP3 H282615 2.961 11.230 9.008 0.1055 0.9576 -0.6786 57518TIP3 OH282616 0.843 11.405 12.908 0.4466 -0.1790 0.6314 57518TIP3 H182617 0.871 11.391 12.998 -0.3067 -1.5738 0.6732 57518TIP3 H282618 0.908 11.359 12.855 0.6418 0.2620 0.4873 57519TIP3 OH282619 11.510 4.425 7.144 -0.2730 0.0423 0.2113 57519TIP3 H182620 11.447 4.353 7.151 0.9930 -1.1128 -0.0174 57519TIP3 H282621 11.481 4.488 7.210 -0.9810 -0.9983 0.9240 57520TIP3 OH282622 9.635 6.860 10.600 0.2421 0.3458 0.2651 57520TIP3 H182623 9.575 6.924 10.639 0.4518 0.8450 -0.2171 57520TIP3 H282624 9.581 6.783 10.584 -0.3963 0.9513 -0.5885 57521TIP3 OH282625 4.054 7.307 8.882 -0.1428 0.1105 0.4107 57521TIP3 H182626 4.142 7.323 8.848 0.8506 0.5215 2.9827 57521TIP3 H282627 4.021 7.395 8.903 -0.0431 -0.2099 2.0075 57522TIP3 OH282628 7.335 4.864 15.601 0.7554 -0.4016 0.4427 57522TIP3 H182629 7.249 4.839 15.567 0.4156 -0.7303 1.4957 57522TIP3 H282630 7.367 4.786 15.646 2.6771 -1.0786 -1.8964 57523TIP3 OH282631 7.879 7.485 14.078 -0.0146 -0.4025 -0.1739 57523TIP3 H182632 7.789 7.452 14.085 -0.8213 1.6168 -0.4838 57523TIP3 H282633 7.924 7.418 14.027 -0.5487 -2.8692 2.3193 57524TIP3 OH282634 11.333 5.515 14.580 0.1447 -0.0856 -0.0280 57524TIP3 H182635 11.254 5.492 14.531 -0.3469 -0.2639 0.8257 57524TIP3 H282636 11.347 5.441 14.639 1.4187 -0.4171 -0.7121 57525TIP3 OH282637 6.260 7.515 9.087 0.0929 0.3520 0.5866 57525TIP3 H182638 6.354 7.524 9.077 -0.0365 1.4442 0.2176 57525TIP3 H282639 6.242 7.550 9.175 -0.1256 1.5156 0.0961 57526TIP3 OH282640 1.070 3.279 11.445 0.4647 -0.6592 0.0389 57526TIP3 H182641 1.081 3.356 11.390 0.8327 0.5798 1.7617 57526TIP3 H282642 1.155 3.235 11.443 0.7800 -0.0710 0.3964 57527TIP3 OH282643 3.313 10.169 11.310 -0.3352 -0.3793 0.2243 57527TIP3 H182644 3.269 10.105 11.254 -0.2866 1.2715 -1.8565 57527TIP3 H282645 3.402 10.137 11.317 -0.7791 -1.5141 0.8210 57528TIP3 OH282646 7.956 1.649 10.886 0.1698 0.0061 0.8183 57528TIP3 H182647 7.965 1.736 10.848 -2.4860 -0.4032 -1.0396 57528TIP3 H282648 7.993 1.657 10.974 0.0155 2.9709 0.7160 57529TIP3 OH282649 1.268 3.095 13.146 0.2051 1.1444 0.6700 57529TIP3 H182650 1.361 3.088 13.168 0.4831 0.7370 -0.5553 57529TIP3 H282651 1.238 3.005 13.136 -0.4650 1.2534 1.5470 57530TIP3 OH282652 8.230 4.078 8.405 0.5793 -0.6267 0.2526 57530TIP3 H182653 8.319 4.050 8.383 1.3796 2.4149 -0.8500 57530TIP3 H282654 8.173 4.015 8.360 2.1069 -2.2954 0.5089 57531TIP3 OH282655 7.238 11.054 12.429 -0.8809 -0.3187 -0.2836 57531TIP3 H182656 7.315 11.006 12.458 -1.6939 -1.6626 -0.2930 57531TIP3 H282657 7.193 10.995 12.368 -1.8231 0.5162 -0.4401 57532TIP3 OH282658 7.794 8.606 10.563 0.1889 0.1317 -0.6169 57532TIP3 H182659 7.830 8.518 10.570 -1.0541 -0.2875 1.2284 57532TIP3 H282660 7.739 8.603 10.485 -1.1501 -1.2627 0.3254 57533TIP3 OH282661 4.328 11.026 10.406 -0.7491 -0.7146 -0.4618 57533TIP3 H182662 4.418 10.995 10.419 -0.5393 -0.6402 -1.6257 57533TIP3 H282663 4.302 11.060 10.491 0.1775 -1.1171 -0.0001 57534TIP3 OH282664 3.029 11.316 11.059 0.0300 -0.4414 -0.1191 57534TIP3 H182665 2.995 11.227 11.050 2.8655 -1.7085 0.4551 57534TIP3 H282666 3.082 11.330 10.980 -1.7283 1.4890 -1.0611 57535TIP3 OH282667 10.404 4.041 12.871 -0.0402 -0.3590 -0.4222 57535TIP3 H182668 10.437 4.084 12.793 1.1961 0.4167 0.4897 57535TIP3 H282669 10.406 4.109 12.938 -0.3284 -1.2113 0.4785 57536TIP3 OH282670 7.225 7.790 14.894 0.4897 -0.1299 0.3109 57536TIP3 H182671 7.260 7.716 14.843 0.6556 -0.9250 1.5381 57536TIP3 H282672 7.139 7.806 14.855 -0.3274 -2.1631 1.1201 57537TIP3 OH282673 9.685 3.026 9.415 -0.1687 -0.5638 0.0549 57537TIP3 H182674 9.776 3.032 9.387 0.3079 -2.1607 1.1344 57537TIP3 H282675 9.684 3.066 9.502 -0.8004 0.6629 -0.4933 57538TIP3 OH282676 6.716 2.399 13.709 -0.0935 0.5744 0.5887 57538TIP3 H182677 6.636 2.433 13.669 -0.2155 -0.3501 0.0387 57538TIP3 H282678 6.733 2.317 13.664 2.1754 1.5996 -0.5823 57539TIP3 OH282679 4.715 11.458 12.473 -0.1578 0.3635 0.4749 57539TIP3 H182680 4.651 11.526 12.492 -0.3358 -0.1780 1.9319 57539TIP3 H282681 4.678 11.378 12.511 -0.0573 -0.6299 -1.3977 57540TIP3 OH282682 7.523 10.461 13.168 0.3064 -0.7501 -0.1425 57540TIP3 H182683 7.618 10.462 13.181 0.2257 1.9124 0.9217 57540TIP3 H282684 7.487 10.502 13.247 -1.7259 -1.2920 -0.7096 57541TIP3 OH282685 4.890 1.701 7.779 0.3954 0.4362 0.7402 57541TIP3 H182686 4.798 1.675 7.789 -0.3095 2.3997 0.0642 57541TIP3 H282687 4.890 1.794 7.802 2.3279 0.3528 1.1823 57542TIP3 OH282688 8.665 10.522 12.253 0.6129 -0.2196 0.1596 57542TIP3 H182689 8.637 10.505 12.164 -1.4254 -0.3076 0.7757 57542TIP3 H282690 8.640 10.613 12.269 -0.5331 -0.6940 1.1592 57543TIP3 OH282691 11.538 0.855 11.398 -0.1725 -0.0452 -0.5847 57543TIP3 H182692 11.465 0.854 11.337 0.2523 -0.2872 -1.0945 57543TIP3 H282693 11.577 0.768 11.390 -0.2008 -0.1370 0.1441 57544TIP3 OH282694 0.177 9.310 9.895 0.1999 0.0550 -0.0642 57544TIP3 H182695 0.123 9.346 9.824 0.5199 -0.3883 -0.5421 57544TIP3 H282696 0.160 9.215 9.893 0.4141 0.0052 0.2770 57545TIP3 OH282697 3.911 3.099 10.482 0.5639 -0.4477 -0.5230 57545TIP3 H182698 3.973 3.055 10.540 0.6326 -1.5092 -1.3594 57545TIP3 H282699 3.825 3.080 10.520 0.6995 0.3501 0.1961 57546TIP3 OH282700 2.145 1.312 9.293 -0.1158 0.5379 0.0676 57546TIP3 H182701 2.127 1.327 9.386 2.3713 0.3338 0.6538 57546TIP3 H282702 2.161 1.399 9.257 -0.1302 0.5368 0.0588 57547TIP3 OH282703 9.492 5.868 11.864 -0.2680 0.0510 0.2595 57547TIP3 H182704 9.575 5.867 11.815 -0.4648 0.2245 -0.0780 57547TIP3 H282705 9.470 5.961 11.871 -1.4497 -0.0597 -1.3817 57548TIP3 OH282706 7.175 11.537 13.171 0.5092 -0.1210 0.0316 57548TIP3 H182707 7.081 11.523 13.164 0.2971 1.3446 -0.3864 57548TIP3 H282708 7.210 11.453 13.202 -1.0550 -0.3433 1.3273 57549TIP3 OH282709 10.495 4.175 12.659 0.9112 0.6542 -0.0243 57549TIP3 H182710 10.438 4.248 12.681 -0.6528 -0.5517 0.1345 57549TIP3 H282711 10.540 4.202 12.580 -2.5205 0.4106 -2.2809 57550TIP3 OH282712 4.307 1.716 10.232 -0.1780 0.2215 -0.0027 57550TIP3 H182713 4.373 1.652 10.258 -0.4903 -0.6545 -1.2572 57550TIP3 H282714 4.253 1.670 10.167 -1.4661 1.2080 0.3271 57551TIP3 OH282715 0.831 8.988 10.818 -0.4273 0.0248 0.1214 57551TIP3 H182716 0.924 9.005 10.811 -0.4933 0.0174 -0.8822 57551TIP3 H282717 0.806 8.952 10.733 -1.5464 0.9926 0.0096 57552TIP3 OH282718 3.741 6.110 10.838 0.4494 -0.0655 0.1850 57552TIP3 H182719 3.653 6.142 10.860 1.1991 2.5004 -0.1362 57552TIP3 H282720 3.752 6.031 10.890 -1.4348 0.4541 1.4753 57553TIP3 OH282721 8.618 8.601 8.922 0.4828 0.2487 -0.1842 57553TIP3 H182722 8.703 8.619 8.963 0.5326 2.0864 -0.9722 57553TIP3 H282723 8.557 8.655 8.971 0.1958 0.8253 -1.1463 57554TIP3 OH282724 2.432 2.619 8.049 0.2505 -1.0119 0.1516 57554TIP3 H182725 2.450 2.625 7.955 0.5826 -1.6082 0.1693 57554TIP3 H282726 2.516 2.595 8.087 0.5338 0.8139 0.8040 57555TIP3 OH282727 5.512 8.006 11.071 0.2272 -0.4076 -0.3404 57555TIP3 H182728 5.552 7.925 11.102 0.2029 0.4219 2.0868 57555TIP3 H282729 5.418 7.994 11.086 0.2665 0.2125 0.4950 57556TIP3 OH282730 6.971 4.485 8.431 0.5969 -0.1994 -0.6161 57556TIP3 H182731 7.006 4.561 8.384 -1.4862 2.6570 2.0941 57556TIP3 H282732 7.040 4.462 8.493 1.2474 -0.5847 -1.4627 57557TIP3 OH282733 10.081 5.545 10.883 0.2157 -0.1746 -0.5543 57557TIP3 H182734 9.992 5.545 10.918 -0.0332 -0.4258 -1.1686 57557TIP3 H282735 10.101 5.453 10.868 0.5009 -0.1038 -0.6140 57558TIP3 OH282736 7.096 6.967 13.995 0.7395 -0.5515 -0.1629 57558TIP3 H182737 7.062 6.885 14.031 1.5250 0.1181 2.3198 57558TIP3 H282738 7.172 6.941 13.943 0.0637 -1.4966 -0.7192 57559TIP3 OH282739 5.425 7.653 13.078 -0.4273 0.5287 0.2847 57559TIP3 H182740 5.439 7.571 13.126 -0.1528 -0.0786 -0.8143 57559TIP3 H282741 5.420 7.627 12.986 -1.6680 1.5792 0.0159 57560TIP3 OH282742 4.828 4.369 14.191 0.6023 0.9184 0.1560 57560TIP3 H182743 4.808 4.414 14.109 0.2179 2.5578 1.1089 57560TIP3 H282744 4.793 4.280 14.179 -1.4589 1.7720 -0.6545 57561TIP3 OH282745 11.480 7.909 12.930 0.1326 0.3623 -0.2765 57561TIP3 H182746 11.411 7.854 12.967 -0.1661 0.8064 -0.1642 57561TIP3 H282747 11.468 7.902 12.835 0.6644 -0.4802 -0.2923 57562TIP3 OH282748 7.658 1.857 10.114 -0.0747 -0.1037 -0.2659 57562TIP3 H182749 7.653 1.777 10.061 1.0290 -1.1725 1.1503 57562TIP3 H282750 7.641 1.928 10.052 -3.6510 -1.4884 -1.1382 57563TIP3 OH282751 1.917 9.921 12.530 -0.1759 0.0354 0.0989 57563TIP3 H182752 1.894 9.983 12.600 -0.7252 -1.4066 1.2329 57563TIP3 H282753 1.943 9.842 12.576 0.8238 -0.5044 -1.3247 57564TIP3 OH282754 1.678 11.160 9.015 -0.6481 0.3009 0.1605 57564TIP3 H182755 1.620 11.178 9.089 -0.9175 0.4975 -0.0932 57564TIP3 H282756 1.719 11.076 9.036 -0.1625 0.7025 0.8784 57565TIP3 OH282757 10.191 8.104 14.167 -0.1806 0.0948 -0.2839 57565TIP3 H182758 10.225 8.027 14.213 0.2261 1.1577 1.2819 57565TIP3 H282759 10.269 8.157 14.149 -0.5422 0.5342 -0.5902 57566TIP3 OH282760 8.613 8.469 10.295 -0.4952 0.2750 -1.1004 57566TIP3 H182761 8.552 8.535 10.328 -0.7348 -0.5224 0.1316 57566TIP3 H282762 8.677 8.457 10.365 -0.8703 -1.3022 -0.9823 57567TIP3 OH282763 5.108 3.497 13.634 -0.4229 0.4568 -0.0420 57567TIP3 H182764 5.066 3.413 13.618 1.4361 -0.2752 -1.3969 57567TIP3 H282765 5.201 3.480 13.626 0.1201 2.3217 1.3779 57568TIP3 OH282766 4.972 5.684 12.832 -0.1176 -0.1248 -0.3036 57568TIP3 H182767 5.019 5.608 12.799 -0.2803 0.3196 -1.6271 57568TIP3 H282768 4.976 5.675 12.927 -0.8242 -2.2016 -0.4200 57569TIP3 OH282769 7.187 3.762 9.950 -0.0567 -0.3489 0.0489 57569TIP3 H182770 7.168 3.761 9.856 0.1942 0.3867 -0.0130 57569TIP3 H282771 7.152 3.679 9.982 -1.0109 -0.1787 -0.5193 57570TIP3 OH282772 4.841 3.392 14.986 0.0778 0.4734 0.4643 57570TIP3 H182773 4.802 3.438 14.911 1.2566 0.0555 -0.4412 57570TIP3 H282774 4.849 3.301 14.957 1.0723 0.4194 0.8827 57571TIP3 OH282775 4.754 0.881 11.210 0.9615 -0.3906 1.0380 57571TIP3 H182776 4.717 0.961 11.173 -0.5254 -1.6628 -0.3851 57571TIP3 H282777 4.848 0.887 11.192 0.4484 -0.5435 -2.4120 57572TIP3 OH282778 10.522 4.559 13.320 0.6276 0.2609 0.4118 57572TIP3 H182779 10.576 4.509 13.382 0.0270 0.5697 1.1900 57572TIP3 H282780 10.435 4.561 13.359 0.5414 1.5767 0.1932 57573TIP3 OH282781 1.618 10.239 9.102 0.3577 0.2448 0.5571 57573TIP3 H182782 1.641 10.146 9.092 1.5930 0.5867 0.0052 57573TIP3 H282783 1.555 10.255 9.032 0.6717 -0.0174 0.2066 57574TIP3 OH282784 1.963 7.974 14.035 -0.1659 0.2910 0.4298 57574TIP3 H182785 1.939 8.065 14.015 -0.0881 0.2113 -0.0346 57574TIP3 H282786 1.911 7.922 13.974 -1.8046 -0.1011 2.1005 57575TIP3 OH282787 7.437 10.289 10.362 0.3210 0.3214 -0.0423 57575TIP3 H182788 7.441 10.351 10.288 -2.4321 0.2218 -0.3528 57575TIP3 H282789 7.465 10.206 10.324 0.7326 0.6452 -0.4727 57576TIP3 OH282790 9.640 4.195 9.668 -0.3408 -0.5359 -0.5077 57576TIP3 H182791 9.696 4.135 9.717 -1.4689 -0.7938 0.5294 57576TIP3 H282792 9.593 4.140 9.607 -1.0614 -0.6617 0.1480 57577TIP3 OH282793 2.683 4.746 8.296 0.6689 -0.5304 -0.8307 57577TIP3 H182794 2.637 4.685 8.353 -0.9605 -0.8908 -2.4490 57577TIP3 H282795 2.714 4.815 8.355 0.6858 -1.8099 0.7154 57578TIP3 OH282796 3.920 8.026 11.251 0.0268 -0.2053 -0.0898 57578TIP3 H182797 3.953 7.936 11.252 -0.2101 -0.2944 -0.2576 57578TIP3 H282798 3.825 8.017 11.250 -0.0529 0.0518 1.5174 57579TIP3 OH282799 9.724 10.939 10.217 0.3102 -0.6498 0.3213 57579TIP3 H182800 9.629 10.929 10.212 0.5011 -2.0549 -0.9460 57579TIP3 H282801 9.757 10.910 10.132 1.8789 -0.0739 0.6873 57580TIP3 OH282802 9.399 9.865 7.391 -0.2209 -0.2974 0.2615 57580TIP3 H182803 9.452 9.927 7.342 1.0017 -0.8795 0.8252 57580TIP3 H282804 9.388 9.791 7.331 -3.0161 0.9986 -1.0410 57581TIP3 OH282805 7.817 11.314 8.879 -0.1819 0.1680 -0.8195 57581TIP3 H182806 7.839 11.279 8.793 -1.1997 0.7162 -1.3237 57581TIP3 H282807 7.722 11.304 8.886 -0.2553 1.0940 -0.2072 57582TIP3 OH282808 9.318 2.065 8.217 0.0310 -0.4158 0.0698 57582TIP3 H182809 9.389 2.077 8.279 0.6039 -0.0158 -0.6410 57582TIP3 H282810 9.293 2.154 8.191 -0.7553 -0.5548 0.3454 57583TIP3 OH282811 8.825 6.670 11.677 0.1868 -0.2969 0.1654 57583TIP3 H182812 8.762 6.741 11.665 1.1401 0.4527 -0.5440 57583TIP3 H282813 8.778 6.591 11.652 -0.0137 0.4289 -1.9316 57584TIP3 OH282814 0.619 0.514 8.158 0.1705 -0.0368 -0.3342 57584TIP3 H182815 0.600 0.606 8.177 0.0666 -0.2237 0.4879 57584TIP3 H282816 0.538 0.480 8.120 0.3536 0.3193 -1.0599 57585TIP3 OH282817 4.743 5.616 10.657 -0.4412 -0.1121 -0.3705 57585TIP3 H182818 4.733 5.584 10.747 1.5001 -2.7597 -0.9891 57585TIP3 H282819 4.690 5.557 10.604 -0.0956 0.2770 -1.1723 57586TIP3 OH282820 10.700 8.663 13.357 -0.1176 -0.2193 0.0431 57586TIP3 H182821 10.757 8.614 13.416 0.7528 0.8579 0.1277 57586TIP3 H282822 10.612 8.639 13.384 0.2754 -0.4956 1.1409 57587TIP3 OH282823 11.039 1.413 11.018 -0.5730 0.2576 -0.1081 57587TIP3 H182824 11.121 1.377 11.050 -1.6925 -0.3823 2.2905 57587TIP3 H282825 11.064 1.467 10.943 1.8648 -0.7634 -0.1239 57588TIP3 OH282826 9.467 1.980 9.621 -0.3069 -0.0541 -0.1998 57588TIP3 H182827 9.382 1.956 9.586 -0.1190 -0.2982 -0.4951 57588TIP3 H282828 9.459 1.968 9.715 -0.7150 0.2876 -0.1896 57589TIP3 OH282829 1.903 10.030 13.128 0.0288 -0.3906 0.5215 57589TIP3 H182830 1.903 9.942 13.166 -0.1591 -1.2856 -1.4092 57589TIP3 H282831 1.830 10.074 13.170 -0.1909 -1.3323 1.1644 57590TIP3 OH282832 1.394 10.222 11.899 0.0117 0.5846 0.2034 57590TIP3 H182833 1.454 10.293 11.877 0.7925 -0.1409 -0.0379 57590TIP3 H282834 1.403 10.159 11.828 2.1316 -1.5112 2.1509 57591TIP3 OH282835 8.440 8.061 9.700 0.6073 -0.2295 0.1450 57591TIP3 H182836 8.424 7.975 9.661 0.3548 0.4664 -1.3508 57591TIP3 H282837 8.535 8.073 9.692 0.5152 0.0518 -0.5854 57592TIP3 OH282838 8.484 8.224 14.511 0.3422 1.0948 0.2881 57592TIP3 H182839 8.533 8.283 14.569 -1.0246 1.3761 1.2126 57592TIP3 H282840 8.405 8.203 14.560 0.0975 -0.3276 -0.6598 57593TIP3 OH282841 7.277 1.007 11.578 0.0084 0.3116 -0.1695 57593TIP3 H182842 7.343 1.007 11.648 0.7547 -0.8853 -0.8296 57593TIP3 H282843 7.314 1.062 11.510 0.5125 -0.6225 -0.6756 57594TIP3 OH282844 11.317 6.944 13.120 0.2378 -0.0900 0.1815 57594TIP3 H182845 11.320 6.957 13.215 1.4066 2.0483 -0.0950 57594TIP3 H282846 11.409 6.938 13.094 0.0207 1.3096 -1.0228 57595TIP3 OH282847 0.321 5.597 12.398 -0.1558 -0.4929 0.1469 57595TIP3 H182848 0.396 5.584 12.340 0.4625 -0.4761 0.9331 57595TIP3 H282849 0.351 5.661 12.462 -1.8163 1.9037 -1.2914 57596TIP3 OH282850 8.169 10.900 10.116 -0.0918 -0.3568 -0.0169 57596TIP3 H182851 8.151 10.982 10.163 0.4007 0.4878 -1.2740 57596TIP3 H282852 8.224 10.925 10.042 0.2036 -1.8547 -0.3425 57597TIP3 OH282853 6.089 2.072 11.536 0.2607 0.8620 0.0019 57597TIP3 H182854 6.145 2.099 11.463 -0.9953 1.1791 -0.8768 57597TIP3 H282855 6.001 2.065 11.498 -0.1479 -0.6261 1.1066 57598TIP3 OH282856 5.022 10.881 10.398 -0.4065 0.1147 0.1226 57598TIP3 H182857 5.032 10.897 10.305 -0.7359 0.8840 0.2176 57598TIP3 H282858 5.089 10.816 10.418 -0.8632 -0.6749 -0.8057 57599TIP3 OH282859 4.272 10.128 12.540 0.3820 0.0581 0.5249 57599TIP3 H182860 4.193 10.182 12.543 0.6155 0.3622 1.6702 57599TIP3 H282861 4.341 10.187 12.509 0.4057 0.1185 0.6914 57600TIP3 OH282862 4.442 8.813 8.431 -0.1413 -0.5292 0.0173 57600TIP3 H182863 4.481 8.727 8.418 0.9582 -0.1357 0.5933 57600TIP3 H282864 4.348 8.799 8.417 0.2905 -1.1571 -3.1819 57601TIP3 OH282865 9.305 6.390 11.723 0.1321 -0.0223 -0.4517 57601TIP3 H182866 9.219 6.388 11.680 -0.0253 0.8200 -0.1782 57601TIP3 H282867 9.307 6.473 11.771 1.1092 -0.0217 -0.4715 57602TIP3 OH282868 11.493 4.259 13.309 0.0205 -0.3354 0.1175 57602TIP3 H182869 11.465 4.245 13.400 -0.2622 -0.5565 -0.0020 57602TIP3 H282870 11.575 4.211 13.301 0.7131 0.7233 0.6157 57603TIP3 OH282871 9.578 8.297 10.042 0.0665 -0.2493 -0.3522 57603TIP3 H182872 9.582 8.202 10.051 -0.2839 -0.3120 -0.8223 57603TIP3 H282873 9.537 8.327 10.124 0.9943 -0.4211 0.1862 57604TIP3 OH282874 8.045 1.788 12.064 0.1806 0.0759 0.2495 57604TIP3 H182875 7.997 1.868 12.044 -0.6333 -1.0019 -2.5601 57604TIP3 H282876 7.977 1.723 12.083 0.7446 -0.4125 0.6399 57605TIP3 OH282877 5.974 1.092 9.721 -0.2039 -0.4810 -0.4601 57605TIP3 H182878 6.033 1.142 9.777 0.8814 -2.8887 0.6806 57605TIP3 H282879 5.887 1.103 9.760 -0.2634 1.5787 -1.0692 57606TIP3 OH282880 3.464 4.951 9.702 0.2137 0.4182 0.4522 57606TIP3 H182881 3.534 4.943 9.767 -0.1234 0.4052 0.8154 57606TIP3 H282882 3.468 4.868 9.654 -2.1912 -1.4369 3.1451 57607TIP3 OH282883 9.894 11.503 14.401 0.7017 -0.5797 -0.5420 57607TIP3 H182884 9.846 11.549 14.332 0.7713 -1.3608 -1.1379 57607TIP3 H282885 9.953 11.568 14.437 -1.7503 0.8634 1.2196 57608TIP3 OH282886 1.804 7.821 12.884 -0.3959 -0.3565 0.4423 57608TIP3 H182887 1.709 7.828 12.883 -0.3626 0.7423 1.8340 57608TIP3 H282888 1.829 7.835 12.975 1.0810 -1.0219 0.1765 57609TIP3 OH282889 3.708 9.556 12.266 0.5256 0.4344 0.8204 57609TIP3 H182890 3.616 9.557 12.237 1.1681 1.7322 -1.4138 57609TIP3 H282891 3.706 9.599 12.351 -1.0441 -0.3739 1.2380 57610TIP3 OH282892 6.352 7.342 12.785 -0.1547 0.2572 -0.6520 57610TIP3 H182893 6.306 7.259 12.796 1.0090 -0.2676 0.4269 57610TIP3 H282894 6.431 7.319 12.736 1.2717 0.2971 1.5150 57611TIP3 OH282895 6.687 2.890 11.997 -0.0460 0.3271 -0.0041 57611TIP3 H182896 6.642 2.833 11.935 -0.9894 0.9168 0.1133 57611TIP3 H282897 6.747 2.941 11.943 0.2335 -0.2144 -0.2172 57612TIP3 OH282898 7.041 1.307 10.586 0.6633 -0.5665 -0.4195 57612TIP3 H182899 7.136 1.307 10.597 0.6746 -1.4523 -0.4524 57612TIP3 H282900 7.014 1.217 10.606 -0.1646 -0.3366 -0.4476 57613TIP3 OH282901 6.850 7.093 13.547 -0.2524 -0.1738 0.4070 57613TIP3 H182902 6.764 7.055 13.559 -0.4414 0.7646 2.4199 57613TIP3 H282903 6.900 7.065 13.624 0.3475 1.5421 0.6847 57614TIP3 OH282904 1.553 3.813 9.980 -0.3241 -0.2108 0.5672 57614TIP3 H182905 1.646 3.831 9.969 -0.8165 3.0317 0.6121 57614TIP3 H282906 1.545 3.783 10.070 0.8499 -2.5983 -0.0580 57615TIP3 OH282907 6.087 10.221 9.396 0.1110 -0.0652 0.2132 57615TIP3 H182908 6.045 10.268 9.323 1.0492 0.1571 -0.2018 57615TIP3 H282909 6.072 10.278 9.472 0.4778 0.4881 -0.1174 57616TIP3 OH282910 4.818 8.956 10.613 -0.8104 0.2536 -0.4466 57616TIP3 H182911 4.883 9.016 10.650 -1.8142 0.9874 0.1910 57616TIP3 H282912 4.861 8.918 10.537 0.8107 -0.2377 0.6553 57617TIP3 OH282913 5.674 2.597 11.215 0.1642 0.2443 -0.2533 57617TIP3 H182914 5.722 2.680 11.216 -0.6096 0.7473 -1.6712 57617TIP3 H282915 5.742 2.530 11.207 0.8315 0.6671 1.3837 57618TIP3 OH282916 10.957 8.722 11.989 0.0217 -0.2079 0.0546 57618TIP3 H182917 11.008 8.705 11.910 1.5217 -0.1338 0.9651 57618TIP3 H282918 10.964 8.816 12.003 -0.7184 -0.1366 -0.0324 57619TIP3 OH282919 3.386 3.566 13.952 -0.4236 0.1641 0.0412 57619TIP3 H182920 3.364 3.529 14.037 -0.3971 0.2650 0.0927 57619TIP3 H282921 3.352 3.503 13.889 -2.2655 1.0583 0.0768 57620TIP3 OH282922 6.569 2.262 12.727 0.6369 0.0430 -0.1778 57620TIP3 H182923 6.624 2.340 12.721 -1.2519 1.4624 0.3187 57620TIP3 H282924 6.500 2.276 12.663 0.6799 -1.6045 -0.6195 57621TIP3 OH282925 3.454 2.707 9.984 -0.4673 -0.4945 0.1186 57621TIP3 H182926 3.545 2.681 9.999 0.0049 0.1604 -1.4871 57621TIP3 H282927 3.405 2.625 9.994 0.4402 -1.1005 -0.1816 57622TIP3 OH282928 2.660 1.544 13.554 0.0598 0.0994 -0.4965 57622TIP3 H182929 2.740 1.495 13.570 -0.1320 -0.7962 -2.0839 57622TIP3 H282930 2.678 1.632 13.588 1.8896 0.0368 -1.2085 57623TIP3 OH282931 4.937 3.446 11.052 0.1324 0.3761 -0.1435 57623TIP3 H182932 4.901 3.370 11.008 0.6393 -0.1334 0.3011 57623TIP3 H282933 4.980 3.496 10.983 0.0191 0.1207 -0.3988 57624TIP3 OH282934 1.847 1.165 11.822 -0.0068 -0.2782 -0.5579 57624TIP3 H182935 1.911 1.128 11.883 0.1447 2.3525 1.0462 57624TIP3 H282936 1.766 1.170 11.874 -1.1534 -1.9912 -2.0346 57625TIP3 OH282937 2.022 10.378 12.537 -0.6453 0.1553 -0.2478 57625TIP3 H182938 2.042 10.328 12.458 -0.4866 -2.2305 1.1758 57625TIP3 H282939 1.926 10.383 12.538 -0.7630 -1.4184 0.2363 57626TIP3 OH282940 11.049 7.934 10.918 -0.4723 0.2992 0.6863 57626TIP3 H182941 10.986 7.973 10.858 -0.4855 0.7285 0.9825 57626TIP3 H282942 11.105 7.880 10.861 -1.4704 -0.5848 0.4927 57627TIP3 OH282943 10.975 2.099 10.689 0.4180 -0.2540 -0.5387 57627TIP3 H182944 10.886 2.092 10.653 0.9433 -0.0708 -1.9343 57627TIP3 H282945 10.969 2.056 10.774 -0.0906 -4.0653 -2.2704 57628TIP3 OH282946 11.270 10.997 10.639 -0.0319 0.2465 -0.6106 57628TIP3 H182947 11.344 11.054 10.661 -0.2851 0.4187 -0.1810 57628TIP3 H282948 11.287 10.916 10.688 -1.5732 1.3113 1.9081 57629TIP3 OH282949 11.440 9.727 8.832 -0.3237 -0.2086 0.0489 57629TIP3 H182950 11.395 9.703 8.913 1.8317 -1.6121 0.9451 57629TIP3 H282951 11.510 9.786 8.860 -0.3352 0.3323 -1.0008 57630TIP3 OH282952 2.272 1.787 7.455 -0.2835 -0.3867 -0.0201 57630TIP3 H182953 2.223 1.706 7.451 1.6752 -1.7239 1.2922 57630TIP3 H282954 2.354 1.764 7.499 0.8884 2.0286 -0.7327 57631TIP3 OH282955 6.954 10.520 13.734 -0.6964 -0.5014 0.4662 57631TIP3 H182956 6.938 10.582 13.662 1.5392 -0.3557 0.0279 57631TIP3 H282957 7.033 10.553 13.777 -0.4813 -2.0631 1.3433 57632TIP3 OH282958 1.569 0.790 12.301 0.4909 -0.3234 0.3990 57632TIP3 H182959 1.559 0.779 12.396 -0.5153 0.8721 0.4610 57632TIP3 H282960 1.543 0.706 12.264 -0.2826 -0.4268 1.1409 57633TIP3 OH282961 0.344 2.718 7.765 0.1322 -0.0154 -0.0357 57633TIP3 H182962 0.340 2.640 7.820 -1.2676 0.7484 1.0314 57633TIP3 H282963 0.321 2.687 7.677 -2.8699 -0.5012 0.8009 57634TIP3 OH282964 8.137 10.117 11.593 -0.0792 0.2379 0.5151 57634TIP3 H182965 8.138 10.074 11.508 -0.7378 0.6783 0.2788 57634TIP3 H282966 8.085 10.059 11.649 -0.6128 0.5186 0.3101 57635TIP3 OH282967 3.183 3.105 12.889 0.5731 0.3310 0.4573 57635TIP3 H182968 3.165 3.027 12.942 -0.8257 -0.3754 -0.9905 57635TIP3 H282969 3.181 3.177 12.953 1.0460 -0.7026 1.6907 57636TIP3 OH282970 3.197 6.502 10.165 0.1972 0.0868 -0.1060 57636TIP3 H182971 3.175 6.481 10.256 -1.6918 0.6230 -0.4070 57636TIP3 H282972 3.289 6.528 10.169 0.6328 -1.4490 1.3752 57637TIP3 OH282973 9.987 9.926 11.260 0.1560 0.1625 -0.8088 57637TIP3 H182974 9.898 9.923 11.226 -0.2543 1.7930 0.0043 57637TIP3 H282975 9.993 9.853 11.320 0.0175 -1.1146 -2.2871 57638TIP3 OH282976 5.537 0.920 14.025 -0.0357 -0.4509 0.1365 57638TIP3 H182977 5.542 1.015 14.035 -0.3536 -0.6293 2.3823 57638TIP3 H282978 5.628 0.890 14.031 -0.1163 -0.4464 1.6834 57639TIP3 OH282979 8.835 11.060 11.054 -0.6624 -0.3641 -0.1787 57639TIP3 H182980 8.796 11.071 10.967 -0.6625 -1.6889 -0.3690 57639TIP3 H282981 8.780 10.994 11.097 -0.7415 0.3823 0.8874 57640TIP3 OH282982 11.205 4.889 10.748 -0.0766 -0.5697 -0.7120 57640TIP3 H182983 11.169 4.938 10.673 0.3765 -1.1723 -1.3383 57640TIP3 H282984 11.194 4.948 10.822 1.1833 0.8454 -1.5826 57641TIP3 OH282985 6.997 9.329 15.294 -0.3481 -0.3048 -0.7315 57641TIP3 H182986 6.983 9.238 15.321 -1.8913 -0.3665 -1.6018 57641TIP3 H282987 7.036 9.321 15.207 -1.1062 -0.1512 -1.0923 57642TIP3 OH282988 8.276 4.479 9.067 -0.2309 -0.7326 -0.3361 57642TIP3 H182989 8.243 4.439 9.147 0.2584 -1.4108 -0.4594 57642TIP3 H282990 8.246 4.569 9.070 0.6579 -0.4588 1.1329 57643TIP3 OH282991 1.893 10.852 8.263 0.3607 -0.4845 0.4601 57643TIP3 H182992 1.895 10.946 8.282 -0.6511 -0.1745 -0.8132 57643TIP3 H282993 1.802 10.835 8.239 0.5817 -1.7666 0.4853 57644TIP3 OH282994 7.548 4.684 10.569 -0.2630 0.1465 0.3059 57644TIP3 H182995 7.595 4.755 10.525 -0.1154 -1.0119 -1.5243 57644TIP3 H282996 7.474 4.664 10.511 -1.3043 -0.0792 1.6437 57645TIP3 OH282997 7.655 1.463 11.872 -0.0455 -0.0683 -0.0277 57645TIP3 H182998 7.704 1.444 11.792 1.8448 -0.0314 1.0665 57645TIP3 H282999 7.634 1.556 11.866 -0.0410 -0.0952 -0.5206 57646TIP3 OH283000 9.598 1.012 9.225 -0.3131 0.0579 0.0719 57646TIP3 H183001 9.648 0.939 9.189 -1.3429 -1.6787 2.0018 57646TIP3 H283002 9.657 1.052 9.289 0.1682 0.8143 -0.8228 57647TIP3 OH283003 0.238 1.378 9.543 0.1896 -0.3845 0.3502 57647TIP3 H183004 0.233 1.467 9.579 0.6327 0.1731 -0.9474 57647TIP3 H283005 0.149 1.360 9.511 0.5570 0.3484 -1.1301 57648TIP3 OH283006 2.637 8.607 9.368 -0.5455 0.0165 0.5634 57648TIP3 H183007 2.629 8.691 9.322 0.5509 -0.7812 -1.2247 57648TIP3 H283008 2.717 8.615 9.420 -0.7338 0.2566 0.8177 57649TIP3 OH283009 6.964 11.377 12.284 -0.0759 0.7815 0.0903 57649TIP3 H183010 7.053 11.385 12.251 -0.1073 0.2860 -0.1283 57649TIP3 H283011 6.952 11.283 12.299 -0.3620 0.9052 0.6813 57650TIP3 OH283012 0.179 7.548 11.608 -0.3954 0.1021 -0.0003 57650TIP3 H183013 0.263 7.584 11.637 -0.1162 0.5520 -1.2862 57650TIP3 H283014 0.172 7.463 11.651 1.3360 -0.5204 -0.8748 57651TIP3 OH283015 8.969 3.460 10.811 -0.2632 -0.0222 -0.1515 57651TIP3 H183016 9.050 3.436 10.856 -0.5940 -0.7228 0.0865 57651TIP3 H283017 8.925 3.520 10.872 0.6213 1.3574 -0.8006 57652TIP3 OH283018 10.505 5.747 14.336 -0.5079 0.3486 0.0065 57652TIP3 H183019 10.556 5.823 14.310 1.7401 -1.5438 -1.5290 57652TIP3 H283020 10.452 5.726 14.259 0.1085 -0.5513 -0.1882 57653TIP3 OH283021 5.178 7.524 13.227 0.0349 0.1089 -0.2945 57653TIP3 H183022 5.122 7.459 13.186 0.6472 -0.8449 0.3554 57653TIP3 H283023 5.265 7.510 13.188 0.7537 -1.1584 1.6358 57654TIP3 OH283024 1.814 10.246 13.635 -0.0567 0.1895 -0.2127 57654TIP3 H183025 1.778 10.170 13.589 -3.2327 0.3260 1.7909 57654TIP3 H283026 1.854 10.209 13.714 -0.9928 0.5111 0.4225 57655TIP3 OH283027 2.483 0.059 9.083 -0.0328 -0.1232 0.0595 57655TIP3 H183028 2.396 0.045 9.045 -0.9769 -1.1249 2.3841 57655TIP3 H283029 2.520 -0.029 9.092 0.2773 0.0954 1.0884 57656TIP3 OH283030 0.639 7.268 11.598 0.6693 -0.0282 0.4370 57656TIP3 H183031 0.557 7.299 11.636 0.4429 0.9322 -0.7604 57656TIP3 H283032 0.686 7.228 11.671 -1.7995 -2.6777 0.7704 57657TIP3 OH283033 10.400 1.485 8.149 -0.3414 -0.4984 -0.2635 57657TIP3 H183034 10.452 1.419 8.104 -0.7575 -1.2281 0.3112 57657TIP3 H283035 10.463 1.533 8.202 -0.2962 -1.6871 0.8015 57658TIP3 OH283036 4.544 4.160 13.019 -0.2387 -0.4911 -0.2155 57658TIP3 H183037 4.475 4.211 12.977 -0.6689 -0.3810 0.5997 57658TIP3 H283038 4.577 4.217 13.089 -0.1040 -0.9829 0.1306 57659TIP3 OH283039 5.275 9.337 9.216 -0.2704 -0.3325 -0.3830 57659TIP3 H183040 5.329 9.362 9.141 -0.2517 -1.8506 -0.9085 57659TIP3 H283041 5.333 9.286 9.272 -0.0348 1.5107 1.1571 57660TIP3 OH283042 0.626 10.363 13.562 -0.7184 0.1020 0.4045 57660TIP3 H183043 0.626 10.430 13.631 0.9720 -0.5637 1.1103 57660TIP3 H283044 0.551 10.386 13.507 -0.5466 2.2218 0.9493 57661TIP3 OH283045 2.113 9.865 11.464 -0.2732 0.2831 0.0955 57661TIP3 H183046 2.125 9.958 11.446 1.2422 -0.1272 -1.2220 57661TIP3 H283047 2.196 9.824 11.438 -1.1641 -1.5404 -0.0549 57662TIP3 OH283048 5.892 5.300 12.318 0.6036 -1.3316 -0.0035 57662TIP3 H183049 5.836 5.234 12.276 -0.0194 -0.1734 -1.0655 57662TIP3 H283050 5.919 5.357 12.246 -1.1715 1.2287 1.1985 57663TIP3 OH283051 4.522 7.872 9.188 0.1807 -0.4544 -0.5162 57663TIP3 H183052 4.551 7.960 9.210 -0.8891 -0.4773 1.2055 57663TIP3 H283053 4.426 7.876 9.195 0.1743 -2.3692 2.5175 57664TIP3 OH283054 9.638 4.433 13.716 0.1941 0.3072 -0.1793 57664TIP3 H183055 9.574 4.402 13.652 0.6505 0.2623 -0.6167 57664TIP3 H283056 9.590 4.498 13.769 -0.8810 -1.3411 0.9769 57665TIP3 OH283057 8.839 3.511 12.043 0.1986 -0.3179 0.1364 57665TIP3 H183058 8.863 3.489 12.133 2.8690 0.9183 -0.1811 57665TIP3 H283059 8.906 3.574 12.015 -1.2056 0.1922 -2.3520 57666TIP3 OH283060 10.766 1.480 7.480 0.6207 0.3236 -0.2242 57666TIP3 H183061 10.678 1.512 7.501 0.6658 -0.3772 1.1609 57666TIP3 H283062 10.752 1.406 7.422 0.3222 0.5362 -0.4255 57667TIP3 OH283063 6.446 5.356 12.173 0.0241 0.4705 -0.0226 57667TIP3 H183064 6.381 5.409 12.218 0.7319 2.0818 -0.8155 57667TIP3 H283065 6.403 5.328 12.093 -0.0825 0.5756 -0.0026 57668TIP3 OH283066 4.492 10.208 10.603 -0.2035 -0.1147 0.2175 57668TIP3 H183067 4.583 10.193 10.576 -0.1133 0.4785 0.1690 57668TIP3 H283068 4.463 10.282 10.549 -0.8202 -0.4969 0.0110 57669TIP3 OH283069 4.021 8.695 12.570 0.0646 0.4518 0.3173 57669TIP3 H183070 4.106 8.682 12.611 0.3476 -0.6007 -0.5447 57669TIP3 H283071 4.024 8.640 12.491 -2.6373 -2.4254 1.9598 57670TIP3 OH283072 2.101 9.492 8.783 -0.3416 -0.0571 -0.6460 57670TIP3 H183073 2.095 9.404 8.744 -2.2287 0.5231 -1.7725 57670TIP3 H283074 2.195 9.506 8.794 0.0440 -1.9085 -1.1609 57671TIP3 OH283075 6.107 5.155 9.932 0.2613 -0.2406 -0.5643 57671TIP3 H183076 6.112 5.190 9.843 -0.6351 -0.6640 -0.7977 57671TIP3 H283077 6.187 5.102 9.942 0.5873 0.1719 -0.9474 57672TIP3 OH283078 4.135 0.359 7.613 0.0334 0.1458 -0.5372 57672TIP3 H183079 4.203 0.305 7.653 0.3224 0.0729 -1.1142 57672TIP3 H283080 4.095 0.302 7.547 -0.9764 -0.0020 0.1761 57673TIP3 OH283081 2.950 1.100 11.143 -0.2201 -0.1435 -0.0587 57673TIP3 H183082 3.020 1.037 11.121 -1.4735 -1.3656 -0.7324 57673TIP3 H283083 2.977 1.181 11.100 0.5913 -0.7061 -0.6545 57674TIP3 OH283084 1.423 10.418 13.919 0.1107 0.1988 -0.5499 57674TIP3 H183085 1.492 10.409 13.854 2.7478 0.4297 2.0078 57674TIP3 H283086 1.379 10.500 13.897 1.2366 0.5183 -1.7159 57675TIP3 OH283087 8.678 0.805 11.211 -0.1913 0.1088 0.5055 57675TIP3 H183088 8.659 0.713 11.229 0.8583 -0.5640 -1.5463 57675TIP3 H283089 8.675 0.847 11.297 -3.1861 -1.3119 1.2288 57676TIP3 OH283090 3.286 10.825 11.071 0.7535 -0.1845 -0.0491 57676TIP3 H183091 3.193 10.845 11.053 0.4968 -1.6895 -0.5010 57676TIP3 H283092 3.332 10.906 11.048 -0.4705 0.6776 0.4286 57677TIP3 OH283093 9.265 6.195 9.096 0.0377 0.4358 0.1776 57677TIP3 H183094 9.283 6.216 9.005 1.2528 0.6565 0.4445 57677TIP3 H283095 9.290 6.103 9.105 -2.6774 -0.4442 -0.3334 57678TIP3 OH283096 1.762 10.047 9.831 0.3477 0.1187 0.2683 57678TIP3 H183097 1.701 9.990 9.784 -2.4759 1.2502 2.2541 57678TIP3 H283098 1.721 10.134 9.826 2.7559 1.3339 0.2409 57679TIP3 OH283099 7.494 9.291 13.019 0.3521 0.0258 -0.0947 57679TIP3 H183100 7.547 9.244 13.083 0.6430 -0.3247 -0.5919 57679TIP3 H283101 7.539 9.375 13.009 1.5582 -0.7344 -1.4463 57680TIP3 OH283102 8.237 0.076 9.164 -0.1376 0.0106 -0.1128 57680TIP3 H183103 8.232 0.137 9.090 -3.6997 -0.0221 -0.0738 57680TIP3 H283104 8.251 -0.010 9.123 -0.6890 0.1667 -0.6438 57681TIP3 OH283105 0.317 6.943 14.839 -0.2967 -0.1078 0.4870 57681TIP3 H183106 0.256 7.015 14.854 0.1192 0.2413 0.5273 57681TIP3 H283107 0.376 6.945 14.914 0.7078 0.5387 -0.2802 57682TIP3 OH283108 7.665 8.241 11.670 -0.2620 0.2947 -0.1243 57682TIP3 H183109 7.675 8.203 11.582 -0.9084 -0.0504 -0.0575 57682TIP3 H283110 7.754 8.264 11.697 -0.2565 2.9179 -1.9570 57683TIP3 OH283111 8.252 11.356 13.351 0.9662 -0.1908 -0.2340 57683TIP3 H183112 8.319 11.396 13.406 2.0807 -2.3905 0.1407 57683TIP3 H283113 8.236 11.419 13.281 4.2090 0.0331 -0.9211 57684TIP3 OH283114 7.556 9.559 8.717 -0.2196 -0.2434 0.2930 57684TIP3 H183115 7.463 9.546 8.699 0.2882 -3.1223 -0.8628 57684TIP3 H283116 7.587 9.613 8.644 -0.8468 0.0850 0.2636 57685TIP3 OH283117 3.136 6.149 11.721 -0.8428 -0.1717 0.0342 57685TIP3 H183118 3.181 6.169 11.639 1.9390 -1.6184 1.0748 57685TIP3 H283119 3.177 6.206 11.785 -0.3933 -1.5954 1.0482 57686TIP3 OH283120 9.186 11.224 15.260 -0.3438 -0.4322 0.2025 57686TIP3 H183121 9.195 11.172 15.180 -0.5978 -1.7784 1.0226 57686TIP3 H283122 9.190 11.161 15.331 1.4403 0.8820 1.3787 57687TIP3 OH283123 4.204 7.267 11.874 -0.1144 0.4298 0.1074 57687TIP3 H183124 4.233 7.294 11.961 -1.2283 0.2873 0.5290 57687TIP3 H283125 4.206 7.172 11.877 -1.8668 0.3812 0.5903 57688TIP3 OH283126 2.444 1.539 11.765 0.2428 0.1179 0.3418 57688TIP3 H183127 2.354 1.564 11.788 -0.6901 -1.5161 -1.2988 57688TIP3 H283128 2.494 1.558 11.845 -1.4716 1.3093 1.2270 57689TIP3 OH283129 1.170 5.275 8.506 0.0568 -0.1576 -0.1265 57689TIP3 H183130 1.084 5.312 8.528 0.7812 0.7847 1.2319 57689TIP3 H283131 1.230 5.349 8.509 1.3881 -1.2170 1.7141 57690TIP3 OH283132 9.628 10.304 12.190 0.1655 0.2375 -0.4827 57690TIP3 H183133 9.622 10.220 12.146 1.2180 0.7940 -1.7798 57690TIP3 H283134 9.664 10.284 12.276 1.0577 -0.5900 -1.0335 57691TIP3 OH283135 8.997 10.113 9.124 0.1405 -0.0934 0.1167 57691TIP3 H183136 8.913 10.137 9.086 -0.0668 0.5720 0.9576 57691TIP3 H283137 9.005 10.169 9.202 1.6136 0.2753 -0.2623 57692TIP3 OH283138 10.653 9.176 13.294 0.6923 -0.4116 -0.1402 57692TIP3 H183139 10.606 9.100 13.326 0.9961 -0.4759 0.1677 57692TIP3 H283140 10.585 9.234 13.260 0.2080 0.2284 1.7882 57693TIP3 OH283141 1.556 9.434 10.537 -0.2935 0.3586 -0.0486 57693TIP3 H183142 1.592 9.402 10.454 1.0018 -1.1907 1.0607 57693TIP3 H283143 1.505 9.511 10.512 -0.6074 -0.5118 -2.3906 57694TIP3 OH283144 2.527 9.288 8.130 0.0928 0.6236 0.5568 57694TIP3 H183145 2.605 9.232 8.134 -0.4849 -0.0993 2.4108 57694TIP3 H283146 2.497 9.280 8.039 0.3999 -1.5509 0.6003 57695TIP3 OH283147 2.507 10.468 10.962 0.2367 0.1442 0.4958 57695TIP3 H183148 2.437 10.433 10.908 -0.1042 -1.6301 1.9753 57695TIP3 H283149 2.484 10.561 10.974 -1.0313 -0.0465 -0.2847 57696TIP3 OH283150 1.749 8.095 14.618 0.1053 -0.3690 -0.3083 57696TIP3 H183151 1.841 8.096 14.593 0.4758 0.6027 0.9661 57696TIP3 H283152 1.706 8.150 14.552 0.1727 -1.8911 -1.6851 57697TIP3 OH283153 1.427 4.845 14.367 -1.3496 0.5620 0.3273 57697TIP3 H183154 1.432 4.825 14.460 0.8370 0.7690 0.2970 57697TIP3 H283155 1.435 4.940 14.362 -3.2321 0.7497 -0.0218 57698TIP3 OH283156 3.933 3.366 10.725 0.1286 -0.2493 -0.5370 57698TIP3 H183157 3.949 3.460 10.727 0.4415 -0.3043 -0.3178 57698TIP3 H283158 3.843 3.357 10.695 0.5043 0.0751 -1.8186 57699TIP3 OH283159 4.988 10.159 11.627 -0.3733 -0.5072 0.4433 57699TIP3 H183160 4.893 10.168 11.630 -0.4334 -1.0390 0.1724 57699TIP3 H283161 5.005 10.070 11.658 0.1265 0.0390 1.8237 57700TIP3 OH283162 5.097 6.801 12.872 -0.1426 -0.1610 0.0793 57700TIP3 H183163 5.082 6.712 12.906 0.2435 -0.3880 -0.3305 57700TIP3 H283164 5.187 6.821 12.895 -0.2317 0.1280 0.1762 57701TIP3 OH283165 9.120 9.476 8.324 0.0471 0.1213 -0.6322 57701TIP3 H183166 9.069 9.556 8.321 0.4317 0.4559 0.9729 57701TIP3 H283167 9.211 9.505 8.314 0.3878 0.1823 1.8930 57702TIP3 OH283168 6.513 7.704 9.900 -0.8217 0.2642 -0.3417 57702TIP3 H183169 6.446 7.770 9.916 -1.4469 -0.3895 -0.1899 57702TIP3 H283170 6.496 7.637 9.966 1.0234 0.8492 0.7867 57703TIP3 OH283171 0.226 3.105 13.815 0.8267 -0.4219 0.1314 57703TIP3 H183172 0.284 3.033 13.838 -0.9382 -1.6219 1.1147 57703TIP3 H283173 0.206 3.149 13.898 -0.4850 -0.7259 0.0069 57704TIP3 OH283174 2.913 5.975 11.431 0.1018 -0.3093 0.2927 57704TIP3 H183175 2.859 5.946 11.504 -0.4799 -0.0791 -0.0390 57704TIP3 H283176 2.903 6.070 11.430 2.7985 0.1106 2.0133 57705TIP3 OH283177 8.295 2.884 10.521 -0.1141 0.6734 0.0481 57705TIP3 H183178 8.314 2.901 10.613 -0.5711 0.1333 0.2451 57705TIP3 H283179 8.354 2.812 10.497 1.2460 1.9478 -0.5666 57706TIP3 OH283180 9.760 8.221 10.348 0.0605 -0.5511 -0.1446 57706TIP3 H183181 9.683 8.169 10.325 0.5238 -0.9964 -0.7320 57706TIP3 H283182 9.803 8.238 10.264 -0.5997 1.6363 -0.0801 57707TIP3 OH283183 3.478 3.739 8.026 -0.0376 -0.0730 0.0456 57707TIP3 H183184 3.476 3.817 8.082 0.2062 -0.9273 1.2869 57707TIP3 H283185 3.430 3.673 8.076 -1.3375 -0.3970 -1.5330 57708TIP3 OH283186 3.081 4.289 14.856 0.5293 -0.3853 -0.0931 57708TIP3 H183187 3.151 4.271 14.794 0.9860 -0.0969 0.3236 57708TIP3 H283188 3.001 4.265 14.810 0.8944 -0.6374 -0.6100 57709TIP3 OH283189 3.539 0.621 12.320 0.0408 0.1542 0.5028 57709TIP3 H183190 3.508 0.693 12.375 0.3648 -0.5808 1.6777 57709TIP3 H283191 3.475 0.616 12.250 -0.4634 1.0253 0.8762 57710TIP3 OH283192 3.702 9.206 7.955 0.1564 0.2899 -0.8713 57710TIP3 H183193 3.779 9.258 7.934 -0.7167 1.1115 -2.2076 57710TIP3 H283194 3.641 9.269 7.994 -0.5692 0.0920 -1.6568 57711TIP3 OH283195 10.403 5.493 10.616 -0.3660 -0.2016 0.3620 57711TIP3 H183196 10.317 5.534 10.615 -0.1849 0.3162 2.1190 57711TIP3 H283197 10.463 5.563 10.645 0.1960 -1.2230 1.8318 57712TIP3 OH283198 10.482 5.693 8.309 0.0124 -0.4588 0.1020 57712TIP3 H183199 10.534 5.759 8.262 -0.7267 0.2923 0.3141 57712TIP3 H283200 10.425 5.656 8.243 0.3019 -0.7681 0.0205 57713TIP3 OH283201 1.408 4.225 8.437 0.6253 -0.0432 0.0265 57713TIP3 H183202 1.441 4.138 8.460 0.9254 0.5793 2.1101 57713TIP3 H283203 1.382 4.217 8.345 3.4434 -1.4920 -0.7563 57714TIP3 OH283204 8.687 10.728 10.323 -0.4222 0.4093 -0.3167 57714TIP3 H183205 8.639 10.757 10.244 -2.0560 1.4367 0.9737 57714TIP3 H283206 8.739 10.804 10.348 -2.2434 1.2209 1.2538 57715TIP3 OH283207 11.117 9.294 11.823 0.1072 0.4585 0.0048 57715TIP3 H183208 11.072 9.370 11.786 -2.3553 0.0111 1.8127 57715TIP3 H283209 11.074 9.279 11.907 1.7339 -1.8635 0.5288 57716TIP3 OH283210 4.841 3.014 9.993 0.4892 -0.4818 -0.1010 57716TIP3 H183211 4.841 2.921 9.970 -0.3763 -0.1006 -1.8238 57716TIP3 H283212 4.911 3.052 9.939 0.8042 -0.1169 0.5562 57717TIP3 OH283213 9.064 10.131 7.246 -0.2898 0.5186 -0.5501 57717TIP3 H183214 9.070 10.123 7.151 1.1674 0.2268 -0.4555 57717TIP3 H283215 8.983 10.179 7.261 -2.0949 -1.8705 -1.8175 57718TIP3 OH283216 10.463 7.508 11.006 0.3177 -0.0692 0.4505 57718TIP3 H183217 10.396 7.452 10.967 -2.0359 0.6813 3.1098 57718TIP3 H283218 10.545 7.475 10.969 -1.3732 -1.5902 -2.3246 57719TIP3 OH283219 2.269 2.216 7.076 -0.1026 -0.8970 -0.3152 57719TIP3 H183220 2.316 2.135 7.059 2.6513 0.6867 -1.0068 57719TIP3 H283221 2.287 2.236 7.168 -0.3353 -0.8442 -0.2815 57720TIP3 OH283222 7.973 5.865 7.712 -0.2949 -0.4657 0.3698 57720TIP3 H183223 8.033 5.842 7.782 0.0609 0.4364 0.3754 57720TIP3 H283224 8.027 5.913 7.649 -0.6416 -1.1264 -0.4539 57721TIP3 OH283225 3.781 8.103 8.578 0.3973 -0.1564 -0.3131 57721TIP3 H183226 3.729 8.154 8.641 1.1607 2.9585 -1.9968 57721TIP3 H283227 3.725 8.029 8.556 -1.6531 0.9278 0.9018 57722TIP3 OH283228 1.152 4.174 9.282 -0.0278 -0.3069 -0.2957 57722TIP3 H183229 1.130 4.252 9.232 -0.8089 0.4279 1.1270 57722TIP3 H283230 1.188 4.207 9.364 -2.4734 -1.3344 1.2991 57723TIP3 OH283231 5.197 0.871 11.008 0.0257 0.8082 0.2264 57723TIP3 H183232 5.256 0.807 10.967 -0.5880 -0.3433 1.0723 57723TIP3 H283233 5.120 0.820 11.033 -0.8834 2.0705 0.1154 57724TIP3 OH283234 0.539 10.553 9.060 0.1293 0.1876 -0.1493 57724TIP3 H183235 0.536 10.644 9.090 -0.3392 0.4349 -0.9239 57724TIP3 H283236 0.496 10.554 8.975 1.3904 -0.5172 -0.8282 57725TIP3 OH283237 3.892 9.914 11.528 -0.1963 -0.0296 -0.1859 57725TIP3 H183238 3.922 9.831 11.565 -1.6448 -0.7223 -0.4724 57725TIP3 H283239 3.972 9.963 11.510 0.7279 -1.5504 -0.4367 57726TIP3 OH283240 2.800 9.708 10.875 0.3354 0.3045 0.3337 57726TIP3 H183241 2.764 9.797 10.879 0.2078 0.3010 -0.5939 57726TIP3 H283242 2.830 9.699 10.784 3.1612 0.5096 1.1466 57727TIP3 OH283243 10.284 4.351 11.627 0.3420 0.7753 -0.0199 57727TIP3 H183244 10.339 4.414 11.580 -1.0280 0.4788 -2.1509 57727TIP3 H283245 10.197 4.363 11.591 -0.9047 0.6565 2.6821 57728TIP3 OH283246 4.427 0.978 14.579 -0.2590 0.3973 0.1052 57728TIP3 H183247 4.437 0.963 14.485 0.6039 0.3073 0.1960 57728TIP3 H283248 4.517 0.974 14.613 -0.6129 -0.1341 1.0125 57729TIP3 OH283249 3.627 0.904 9.049 0.1586 -0.3556 0.4255 57729TIP3 H183250 3.677 0.857 9.116 -1.7182 -1.8885 0.8344 57729TIP3 H283251 3.689 0.919 8.978 1.3664 -1.5605 1.1904 57730TIP3 OH283252 0.538 2.629 9.289 -0.3554 0.5779 0.4906 57730TIP3 H183253 0.612 2.581 9.250 -0.6931 -0.8200 1.5061 57730TIP3 H283254 0.462 2.577 9.266 -0.5215 -0.6055 3.4192 57731TIP3 OH283255 11.201 8.084 9.163 -0.3054 0.2866 -0.1865 57731TIP3 H183256 11.218 8.170 9.203 0.2556 0.1498 -0.1215 57731TIP3 H283257 11.266 8.026 9.202 -0.6163 -0.1494 -0.3099 57732TIP3 OH283258 7.739 9.069 14.526 0.1254 1.2210 0.0305 57732TIP3 H183259 7.700 9.039 14.608 0.0369 0.9192 -0.1187 57732TIP3 H283260 7.829 9.035 14.528 -0.2673 0.1003 -0.5733 57733TIP3 OH283261 3.205 8.796 12.993 0.3480 0.1239 0.4923 57733TIP3 H183262 3.272 8.771 12.929 -1.6781 -1.0021 -1.3509 57733TIP3 H283263 3.163 8.872 12.954 0.5589 0.8721 1.6696 57734TIP3 OH283264 1.630 10.449 13.744 0.0552 -0.5204 -0.1915 57734TIP3 H183265 1.622 10.531 13.694 -0.1629 0.0976 0.8339 57734TIP3 H283266 1.685 10.393 13.689 -1.6216 -0.5384 -1.9877 57735TIP3 OH283267 11.079 8.697 12.253 0.2649 0.4351 -0.0035 57735TIP3 H183268 11.047 8.698 12.163 -0.4329 -0.0158 0.2346 57735TIP3 H283269 11.023 8.633 12.298 -0.0811 1.4280 1.0050 57736TIP3 OH283270 3.684 5.119 9.140 0.2604 -0.0604 -0.2617 57736TIP3 H183271 3.628 5.175 9.194 2.6877 1.9438 0.3739 57736TIP3 H283272 3.730 5.064 9.204 -1.3138 -2.1472 -0.8173 57737TIP3 OH283273 9.402 4.371 9.325 -0.0958 -0.1823 0.0412 57737TIP3 H183274 9.382 4.279 9.346 -0.0688 -0.2119 -0.0634 57737TIP3 H283275 9.398 4.416 9.410 2.1393 -0.6860 0.4811 57738TIP3 OH283276 2.462 5.403 13.266 -0.2533 -0.2982 -0.1685 57738TIP3 H183277 2.480 5.456 13.188 -3.1947 2.6567 0.9379 57738TIP3 H283278 2.385 5.352 13.243 -1.0178 0.4396 0.6599 57739TIP3 OH283279 4.457 2.474 11.553 0.3834 -0.3018 -0.7668 57739TIP3 H183280 4.510 2.499 11.629 -0.6863 0.6126 -0.3062 57739TIP3 H283281 4.512 2.412 11.506 2.1786 1.1170 -0.6722 57740TIP3 OH283282 5.964 4.076 10.628 0.6411 -0.3376 -0.4944 57740TIP3 H183283 5.974 4.158 10.678 0.4091 -0.1237 -0.7961 57740TIP3 H283284 6.041 4.024 10.652 -0.7141 -1.3271 2.1054 57741TIP3 OH283285 9.718 2.463 12.036 -0.1103 0.1050 -0.0248 57741TIP3 H183286 9.647 2.485 12.096 -1.4997 1.0614 -1.8810 57741TIP3 H283287 9.737 2.545 11.990 3.5686 0.3814 1.6316 57742TIP3 OH283288 5.467 10.933 10.978 -0.2545 0.0284 -0.4432 57742TIP3 H183289 5.404 10.918 11.049 -0.0426 0.4364 -0.1682 57742TIP3 H283290 5.550 10.901 11.012 -0.1116 0.4061 -0.4341 57743TIP3 OH283291 2.634 6.895 13.792 -0.2822 -0.4327 -0.0079 57743TIP3 H183292 2.711 6.911 13.847 0.0531 -0.5761 -0.4303 57743TIP3 H283293 2.657 6.819 13.739 -1.3556 -1.5389 1.0325 57744TIP3 OH283294 1.210 0.586 11.344 0.2597 -0.5291 -0.2462 57744TIP3 H183295 1.240 0.642 11.416 1.3455 -0.0542 -1.0367 57744TIP3 H283296 1.290 0.563 11.297 -0.5332 0.2048 -2.0459 57745TIP3 OH283297 3.394 2.277 14.640 -0.0484 -0.1562 -0.0162 57745TIP3 H183298 3.361 2.344 14.699 2.9685 1.5806 -0.0635 57745TIP3 H283299 3.450 2.222 14.695 -0.1242 -0.8134 -0.5719 57746TIP3 OH283300 11.200 5.882 9.213 0.2775 -0.0311 -0.0636 57746TIP3 H183301 11.292 5.909 9.209 0.3846 -0.2764 0.5680 57746TIP3 H283302 11.200 5.808 9.274 -0.4780 0.5970 0.7198 57747TIP3 OH283303 2.675 6.893 11.768 -0.8466 0.4536 0.0008 57747TIP3 H183304 2.593 6.864 11.808 -0.3540 2.0859 2.3961 57747TIP3 H283305 2.741 6.832 11.799 -0.4392 1.8055 1.9429 57748TIP3 OH283306 4.438 1.274 11.774 -0.3615 0.1544 0.5807 57748TIP3 H183307 4.363 1.219 11.750 -1.2640 1.1962 0.9446 57748TIP3 H283308 4.407 1.326 11.848 1.2079 -0.4254 1.6926 57749TIP3 OH283309 3.422 3.498 14.228 -0.0250 -0.0184 -0.4479 57749TIP3 H183310 3.390 3.455 14.306 -0.7672 0.3548 -0.5358 57749TIP3 H283311 3.503 3.541 14.255 0.0192 -0.3650 -0.0333 57750TIP3 OH283312 2.354 9.683 13.262 -0.1769 0.5611 0.2260 57750TIP3 H183313 2.449 9.698 13.260 0.0669 -0.8021 -1.9390 57750TIP3 H283314 2.322 9.728 13.184 -0.6843 -2.2256 -1.2993 57751TIP3 OH283315 8.626 2.272 13.855 0.1079 -0.1683 0.2366 57751TIP3 H183316 8.664 2.345 13.903 -1.0003 -0.6553 1.9239 57751TIP3 H283317 8.555 2.311 13.804 1.3381 0.3614 -1.1522 57752TIP3 OH283318 5.764 1.282 11.059 -0.0534 -0.0835 0.2824 57752TIP3 H183319 5.730 1.259 10.973 0.6065 1.3128 -0.3795 57752TIP3 H283320 5.815 1.361 11.045 0.3164 0.0137 1.9148 57753TIP3 OH283321 9.252 3.723 9.515 -0.0443 -0.3227 -0.3282 57753TIP3 H183322 9.239 3.720 9.420 -0.6011 -0.0438 -0.2641 57753TIP3 H283323 9.203 3.800 9.544 1.8373 0.8150 -0.0627 57754TIP3 OH283324 11.449 8.494 8.339 0.6399 -0.4239 -0.3226 57754TIP3 H183325 11.449 8.524 8.430 -1.8411 0.3871 -0.5375 57754TIP3 H283326 11.378 8.542 8.297 1.2077 -1.3733 -2.5170 57755TIP3 OH283327 3.748 4.413 11.157 -0.2406 -0.1262 0.1759 57755TIP3 H183328 3.763 4.409 11.063 -0.8186 1.1975 0.0094 57755TIP3 H283329 3.704 4.497 11.171 -0.2119 -0.3275 1.6213 57756TIP3 OH283330 5.918 0.818 12.933 0.2506 0.0721 -0.0706 57756TIP3 H183331 5.997 0.835 12.882 0.5107 0.2523 0.3873 57756TIP3 H283332 5.851 0.798 12.867 0.5721 0.3391 -0.4868 57757TIP3 OH283333 8.917 9.566 8.966 0.0225 0.4151 -0.6732 57757TIP3 H183334 8.839 9.619 8.952 1.4370 2.0289 -3.2410 57757TIP3 H283335 8.979 9.626 9.009 0.1582 -0.5779 0.5512 57758TIP3 OH283336 6.782 0.959 13.044 -0.1949 -0.3205 0.1042 57758TIP3 H183337 6.830 0.951 12.962 1.3654 -0.3702 0.9710 57758TIP3 H283338 6.802 0.878 13.092 0.3237 0.4168 1.2012 57759TIP3 OH283339 11.100 6.278 8.551 0.3615 0.3687 0.3925 57759TIP3 H183340 11.193 6.257 8.554 0.1616 -0.6320 0.0579 57759TIP3 H283341 11.058 6.199 8.516 -0.5052 1.1434 -0.3934 57760TIP3 OH283342 9.541 7.313 14.048 0.4594 0.1171 -0.3332 57760TIP3 H183343 9.492 7.262 13.982 0.4274 0.7375 -0.7974 57760TIP3 H283344 9.554 7.251 14.120 -0.9082 -0.0994 -0.2399 57761TIP3 OH283345 4.380 6.665 10.962 -0.3340 -0.4378 -0.2958 57761TIP3 H183346 4.433 6.614 10.900 -1.1547 0.1294 -1.5077 57761TIP3 H283347 4.410 6.755 10.950 -1.3058 -0.1609 -0.7394 57762TIP3 OH283348 3.953 5.976 13.827 -0.0726 0.2935 -0.3318 57762TIP3 H183349 4.033 6.020 13.858 0.0706 -0.1193 -0.1146 57762TIP3 H283350 3.882 6.029 13.863 0.0991 0.3845 -0.1240 57763TIP3 OH283351 3.667 11.350 8.835 -0.7551 -0.5100 -0.1800 57763TIP3 H183352 3.603 11.421 8.828 1.1944 1.2740 -1.2154 57763TIP3 H283353 3.673 11.332 8.928 0.6044 2.6784 0.4942 57764TIP3 OH283354 9.074 4.739 12.307 -0.1735 -0.5028 0.6841 57764TIP3 H183355 9.083 4.816 12.363 0.6718 -1.1362 1.4661 57764TIP3 H283356 8.997 4.756 12.254 -1.6568 -0.2940 2.7778 57765TIP3 OH283357 5.735 10.229 10.059 -0.7423 0.5612 0.8826 57765TIP3 H183358 5.792 10.236 10.136 1.7597 -0.4140 -0.7599 57765TIP3 H283359 5.748 10.312 10.012 -0.9883 0.4962 0.6950 57766TIP3 OH283360 11.444 7.019 11.479 -0.6418 -0.6083 0.5421 57766TIP3 H183361 11.491 7.088 11.433 -0.9529 -2.2223 -2.4718 57766TIP3 H283362 11.496 7.002 11.557 -0.6993 3.0967 1.5582 57767TIP3 OH283363 5.881 7.820 14.150 0.4334 -0.2930 0.1554 57767TIP3 H183364 5.900 7.740 14.101 0.3949 -1.3939 1.8513 57767TIP3 H283365 5.882 7.889 14.084 -0.8393 -1.8404 -1.5901 57768TIP3 OH283366 10.932 8.387 10.560 -0.3974 0.0059 0.0026 57768TIP3 H183367 10.999 8.394 10.628 -0.9043 0.7297 0.4422 57768TIP3 H283368 10.978 8.404 10.479 -0.1605 1.1688 0.3645 57769TIP3 OH283369 5.711 9.230 9.077 0.5196 -0.8227 -0.3190 57769TIP3 H183370 5.788 9.175 9.061 0.6400 -0.9441 0.6400 57769TIP3 H283371 5.721 9.261 9.167 1.0291 1.6963 -1.1560 57770TIP3 OH283372 7.003 7.379 11.511 -0.6199 -0.0172 -0.2537 57770TIP3 H183373 6.956 7.300 11.483 -1.6974 -0.1100 1.6384 57770TIP3 H283374 7.090 7.347 11.535 -0.6364 -0.4020 -0.6776 57771TIP3 OH283375 2.650 0.107 13.803 0.2259 0.3463 -0.1396 57771TIP3 H183376 2.618 0.045 13.868 -0.1747 -1.1722 -1.7187 57771TIP3 H283377 2.589 0.181 13.808 -0.3987 -0.1981 0.4904 57772TIP3 OH283378 7.971 1.330 10.258 0.0232 0.1329 0.1818 57772TIP3 H183379 8.062 1.306 10.242 0.4047 1.4097 0.3083 57772TIP3 H283380 7.935 1.347 10.171 -0.2756 -0.9457 0.0840 57773TIP3 OH283381 0.106 7.916 9.371 0.2962 -0.0460 0.2794 57773TIP3 H183382 0.190 7.937 9.330 0.1149 -1.7752 -1.0878 57773TIP3 H283383 0.116 7.944 9.462 2.3941 -0.2793 0.1643 57774TIP3 OH283384 4.455 4.975 9.022 -0.1954 0.5690 0.2492 57774TIP3 H183385 4.412 5.030 8.957 -1.0314 0.6687 0.8677 57774TIP3 H283386 4.386 4.916 9.053 0.6160 -0.6645 -0.2234 57775TIP3 OH283387 0.911 9.479 12.922 0.3753 -0.1712 0.1886 57775TIP3 H183388 0.913 9.538 12.996 -0.8265 -0.7353 0.6998 57775TIP3 H283389 0.970 9.518 12.858 0.3087 1.0753 0.8700 57776TIP3 OH283390 2.404 11.205 10.124 -0.0068 0.4590 0.2890 57776TIP3 H183391 2.403 11.138 10.193 1.6330 -1.6054 -1.5396 57776TIP3 H283392 2.497 11.224 10.110 -0.2286 0.1415 -1.9210 57777TIP3 OH283393 11.353 3.595 13.542 -0.7464 -0.4997 -0.4919 57777TIP3 H183394 11.334 3.561 13.629 -1.8554 -1.1051 -0.9376 57777TIP3 H283395 11.420 3.537 13.507 1.3502 1.0511 0.7313 57778TIP3 OH283396 4.624 5.357 13.469 0.2495 -0.0155 0.3656 57778TIP3 H183397 4.595 5.314 13.388 -1.1443 -0.5726 1.1232 57778TIP3 H283398 4.600 5.296 13.538 -0.9226 1.5734 1.4167 57779TIP3 OH283399 6.709 4.776 14.557 -0.6449 0.1011 0.0916 57779TIP3 H183400 6.664 4.722 14.492 -1.4251 2.0734 -1.0959 57779TIP3 H283401 6.802 4.756 14.544 -0.9169 -1.2306 -0.0042 57780TIP3 OH283402 6.610 6.778 7.665 0.1634 0.0538 -0.7587 57780TIP3 H183403 6.594 6.862 7.708 0.9106 -0.1125 -0.1306 57780TIP3 H283404 6.704 6.777 7.649 0.1879 -0.7251 -0.6159 57781TIP3 OH283405 11.111 0.597 13.621 -0.0738 -0.1850 -0.1905 57781TIP3 H183406 11.137 0.689 13.624 -1.0359 0.0573 1.2432 57781TIP3 H283407 11.090 0.574 13.711 -1.7948 -1.2339 -0.8014 57782TIP3 OH283408 11.209 7.352 10.680 0.0143 -0.4064 0.3206 57782TIP3 H183409 11.302 7.336 10.663 -0.0969 -0.3711 -0.3635 57782TIP3 H283410 11.186 7.425 10.622 -0.4384 -0.4145 0.4841 57783TIP3 OH283411 2.131 5.760 10.027 0.7663 0.9541 -0.4897 57783TIP3 H183412 2.104 5.673 9.997 -0.9318 1.6226 -1.0137 57783TIP3 H283413 2.177 5.798 9.952 1.6147 0.4881 -0.2203 57784TIP3 OH283414 4.000 2.380 11.870 -0.0987 0.0684 -0.3879 57784TIP3 H183415 3.936 2.309 11.880 -0.4028 0.4083 0.1724 57784TIP3 H283416 4.069 2.343 11.816 -1.0136 -0.1545 -1.4450 57785TIP3 OH283417 2.803 1.149 10.836 0.1133 -0.2786 0.2783 57785TIP3 H183418 2.867 1.220 10.840 -0.1939 0.1351 -1.3824 57785TIP3 H283419 2.835 1.092 10.766 -1.2222 -0.1524 -0.4664 57786TIP3 OH283420 7.706 3.997 13.630 -0.0599 -0.0499 0.0744 57786TIP3 H183421 7.777 3.936 13.651 0.6662 0.9181 0.4895 57786TIP3 H283422 7.714 4.010 13.535 0.3969 0.1431 0.1368 57787TIP3 OH283423 7.370 0.820 8.442 0.4587 -0.2640 0.2314 57787TIP3 H183424 7.302 0.870 8.397 1.3234 -0.0505 -0.8755 57787TIP3 H283425 7.381 0.741 8.388 0.0159 -1.0532 1.2571 57788TIP3 OH283426 8.014 8.073 14.227 -1.0295 0.2507 0.3518 57788TIP3 H183427 7.977 7.992 14.261 0.0556 -0.2009 0.5198 57788TIP3 H283428 8.036 8.124 14.304 2.5130 -1.2638 0.5447 57789TIP3 OH283429 5.707 10.862 9.129 0.5487 -0.3355 0.3093 57789TIP3 H183430 5.734 10.782 9.175 0.4438 -0.7317 -0.3169 57789TIP3 H283431 5.637 10.898 9.183 1.3245 -0.0673 1.1876 57790TIP3 OH283432 8.675 2.898 14.321 -0.3671 0.6831 0.0159 57790TIP3 H183433 8.718 2.866 14.400 -1.0126 0.6108 0.3459 57790TIP3 H283434 8.714 2.848 14.250 1.8057 2.2489 0.0010 57791TIP3 OH283435 11.195 4.157 11.388 0.3188 0.6423 -0.3348 57791TIP3 H183436 11.272 4.100 11.392 1.3024 1.7396 -2.1018 57791TIP3 H283437 11.143 4.121 11.316 -0.3731 0.4659 0.2406 57792TIP3 OH283438 5.253 11.008 11.648 0.1312 -0.0443 -0.6513 57792TIP3 H183439 5.223 10.958 11.572 -0.0781 0.0889 -0.6563 57792TIP3 H283440 5.272 11.095 11.614 -0.5420 0.1912 -0.4399 57793TIP3 OH283441 7.668 9.524 10.427 0.3734 0.2871 0.1013 57793TIP3 H183442 7.723 9.574 10.367 -0.8742 0.7846 -0.6533 57793TIP3 H283443 7.621 9.463 10.370 -1.0182 0.9400 0.5297 57794TIP3 OH283444 10.392 9.665 9.847 0.2264 0.3807 -0.3309 57794TIP3 H183445 10.352 9.737 9.896 0.1108 -0.3619 0.6919 57794TIP3 H283446 10.393 9.695 9.756 -1.9713 0.7204 -0.2821 57795TIP3 OH283447 5.477 0.232 11.248 -0.9535 -0.5541 0.0045 57795TIP3 H183448 5.489 0.172 11.321 -0.1621 -0.3962 0.0185 57795TIP3 H283449 5.436 0.309 11.286 -0.1985 -0.3231 0.3569 57796TIP3 OH283450 8.718 7.919 14.135 -0.1162 -0.2167 0.5695 57796TIP3 H183451 8.736 8.011 14.153 0.6970 -0.3285 0.3795 57796TIP3 H283452 8.795 7.888 14.087 -0.6915 -0.8143 -0.0078 57797TIP3 OH283453 4.463 4.947 10.007 -0.1716 0.2627 -0.8193 57797TIP3 H183454 4.487 5.033 10.043 -1.8813 0.2902 0.3788 57797TIP3 H283455 4.437 4.896 10.083 -1.4763 -0.5416 -1.7705 57798TIP3 OH283456 10.627 9.375 14.384 -0.1367 0.1742 0.0190 57798TIP3 H183457 10.605 9.343 14.472 2.3525 0.2348 0.7351 57798TIP3 H283458 10.669 9.301 14.341 2.2675 1.2113 0.3715 57799TIP3 OH283459 0.548 3.869 14.020 -0.0189 -0.3076 0.5034 57799TIP3 H183460 0.485 3.805 14.054 -2.1297 1.7601 0.7030 57799TIP3 H283461 0.511 3.896 13.936 0.6244 0.9318 0.6024 57800TIP3 OH283462 9.480 1.961 8.985 0.2411 0.1449 0.0046 57800TIP3 H183463 9.456 2.019 9.058 -2.3623 -0.1659 -0.4890 57800TIP3 H283464 9.477 1.873 9.023 0.4306 0.0791 -0.1294 57801TIP3 OH283465 0.597 10.669 11.342 0.1089 0.0711 0.0351 57801TIP3 H183466 0.564 10.688 11.430 -1.7016 -0.1980 -0.5518 57801TIP3 H283467 0.544 10.596 11.311 0.2556 0.6005 -1.5423 57802TIP3 OH283468 3.067 0.641 10.819 -0.1939 0.2355 -0.2618 57802TIP3 H183469 3.085 0.634 10.725 2.3743 1.3502 0.0642 57802TIP3 H283470 3.039 0.732 10.831 1.8189 0.8456 0.2918 57803TIP3 OH283471 3.541 2.905 8.123 0.1762 -0.2237 -0.2681 57803TIP3 H183472 3.471 2.951 8.169 -0.5384 -1.4350 -0.0993 57803TIP3 H283473 3.500 2.877 8.041 0.8442 0.1434 -0.7356 57804TIP3 OH283474 10.263 11.365 9.673 -0.4625 0.0830 -0.3988 57804TIP3 H183475 10.217 11.420 9.736 -2.4787 -0.3548 -1.3989 57804TIP3 H283476 10.353 11.363 9.704 -1.3701 -0.1834 2.4901 57805TIP3 OH283477 1.065 6.594 10.711 -0.1143 -0.2340 0.0981 57805TIP3 H183478 0.980 6.601 10.755 -1.0776 1.0370 -1.8614 57805TIP3 H283479 1.106 6.679 10.724 0.1008 -0.2502 -0.4752 57806TIP3 OH283480 6.500 1.049 9.652 0.6025 0.1578 -0.3566 57806TIP3 H183481 6.512 1.055 9.557 -0.6229 -1.1415 -0.6326 57806TIP3 H283482 6.573 1.098 9.689 0.9911 0.8535 -1.9722 57807TIP3 OH283483 11.588 8.716 13.295 0.6464 0.8426 0.3277 57807TIP3 H183484 11.555 8.626 13.298 0.9199 0.7256 -0.1536 57807TIP3 H283485 11.555 8.756 13.375 0.1053 0.4557 0.3047 57808TIP3 OH283486 4.695 9.306 8.013 -0.4543 -0.7742 -0.4914 57808TIP3 H183487 4.789 9.321 8.003 -0.3738 -0.9070 0.0403 57808TIP3 H283488 4.686 9.211 8.024 -0.6136 -0.7172 -0.1265 57809TIP3 OH283489 1.807 3.567 14.351 0.0940 0.5808 0.1681 57809TIP3 H183490 1.883 3.608 14.310 -0.5068 -0.3258 -1.9922 57809TIP3 H283491 1.776 3.632 14.414 2.3222 1.1758 0.7308 57810TIP3 OH283492 9.402 0.654 11.765 0.0197 -0.4585 0.4066 57810TIP3 H183493 9.383 0.688 11.853 0.9700 -1.8466 1.1911 57810TIP3 H283494 9.492 0.681 11.748 0.1389 -0.9527 0.2428 57811TIP3 OH283495 7.668 9.152 9.773 -0.5005 0.4928 0.3331 57811TIP3 H183496 7.621 9.094 9.833 -1.3310 -0.3763 -1.0987 57811TIP3 H283497 7.614 9.154 9.694 1.9000 -0.7321 -1.4935 57812TIP3 OH283498 4.858 9.724 13.704 0.0908 -0.0185 0.6039 57812TIP3 H183499 4.830 9.811 13.675 3.4426 0.4165 -2.1038 57812TIP3 H283500 4.952 9.723 13.685 0.1959 -4.2167 0.5746 57813TIP3 OH283501 11.330 10.957 12.578 0.6962 0.3967 0.2112 57813TIP3 H183502 11.314 10.964 12.484 2.0960 -0.0788 -0.0788 57813TIP3 H283503 11.420 10.988 12.590 1.7133 -2.4966 0.9246 57814TIP3 OH283504 2.701 2.061 14.701 -0.6098 -0.1829 0.1735 57814TIP3 H183505 2.738 2.034 14.785 0.0713 -1.9769 -0.6471 57814TIP3 H283506 2.761 2.127 14.668 0.7502 -1.5243 -0.1591 57815TIP3 OH283507 4.273 2.813 10.380 0.1208 0.5697 0.2535 57815TIP3 H183508 4.262 2.847 10.291 -2.4687 -0.4142 0.1431 57815TIP3 H283509 4.273 2.718 10.370 1.0731 0.4453 1.2172 57816TIP3 OH283510 6.005 0.298 7.390 0.4358 -0.0615 0.1368 57816TIP3 H183511 6.042 0.383 7.366 0.7881 -0.4735 -0.8283 57816TIP3 H283512 5.922 0.294 7.342 0.8277 -0.6125 -0.5160 57817TIP3 OH283513 4.498 9.945 10.356 -0.2930 0.2810 0.0835 57817TIP3 H183514 4.527 9.854 10.367 0.1493 0.5070 0.8910 57817TIP3 H283515 4.559 9.982 10.293 0.3469 0.3671 0.7350 57818TIP3 OH283516 9.223 8.888 13.890 -0.5675 -0.2766 0.0727 57818TIP3 H183517 9.255 8.856 13.806 -0.9549 -1.5860 0.4108 57818TIP3 H283518 9.208 8.982 13.876 2.7213 0.3089 -0.3182 57819TIP3 OH283519 11.227 0.634 14.420 0.2134 0.4441 -0.0489 57819TIP3 H183520 11.165 0.692 14.464 0.3470 0.1416 0.5514 57819TIP3 H283521 11.291 0.611 14.487 -0.4370 -1.2491 0.0493 57820TIP3 OH283522 11.460 1.313 11.886 0.2505 0.2610 0.1762 57820TIP3 H183523 11.497 1.336 11.971 -1.4096 -1.5165 1.4723 57820TIP3 H283524 11.519 1.353 11.823 2.1933 0.7067 2.1361 57821TIP3 OH283525 4.379 2.681 12.654 -0.1249 -0.1632 -0.1047 57821TIP3 H183526 4.286 2.681 12.678 -0.5468 -1.8748 -1.5435 57821TIP3 H283527 4.379 2.700 12.560 1.0546 0.4667 0.0080 57822TIP3 OH283528 11.035 2.320 8.361 -0.3196 0.3996 -0.4093 57822TIP3 H183529 10.995 2.255 8.419 -1.1023 -0.3909 -1.7798 57822TIP3 H283530 11.110 2.274 8.323 -0.3577 0.5990 -0.7241 57823TIP3 OH283531 2.966 7.630 11.019 0.3939 -0.2622 -0.1166 57823TIP3 H183532 2.953 7.543 11.057 -0.9476 -0.7183 -1.5093 57823TIP3 H283533 2.947 7.618 10.926 1.9409 1.1568 -0.6614 57824TIP3 OH283534 11.453 7.968 8.222 -0.3968 0.0319 0.6080 57824TIP3 H183535 11.377 7.959 8.280 0.5908 1.5047 2.2439 57824TIP3 H283536 11.417 7.962 8.134 -1.9819 -2.1783 1.3121 57825TIP3 OH283537 1.211 0.789 11.520 -0.6029 0.4468 0.3966 57825TIP3 H183538 1.203 0.731 11.596 -1.1500 1.3205 1.0238 57825TIP3 H283539 1.192 0.876 11.554 0.2839 1.0254 -0.5100 57826TIP3 OH283540 10.513 10.668 10.642 0.6444 0.6746 0.8215 57826TIP3 H183541 10.488 10.642 10.731 -0.6159 0.3553 0.3987 57826TIP3 H283542 10.527 10.762 10.647 -0.0648 0.7680 1.2370 57827TIP3 OH283543 1.693 2.633 9.132 -0.0465 0.3772 0.7335 57827TIP3 H183544 1.614 2.687 9.139 -1.1693 -1.0307 -0.5054 57827TIP3 H283545 1.692 2.598 9.043 2.1005 0.4608 0.6142 57828TIP3 OH283546 8.117 1.464 11.903 -0.1104 0.7254 -0.3227 57828TIP3 H183547 8.046 1.416 11.946 0.9375 1.1448 2.0132 57828TIP3 H283548 8.072 1.526 11.846 -1.6796 1.0837 1.2054 57829TIP3 OH283549 3.432 4.683 14.590 -0.2619 0.2713 -0.4055 57829TIP3 H183550 3.448 4.777 14.582 -0.1374 0.2367 -0.5583 57829TIP3 H283551 3.492 4.654 14.658 1.0402 -0.0339 -1.6410 57830TIP3 OH283552 11.040 9.345 10.206 -0.4927 0.0342 0.0066 57830TIP3 H183553 11.062 9.405 10.135 -0.2430 0.6413 0.5873 57830TIP3 H283554 11.101 9.368 10.276 -0.3919 -0.8995 0.2371 57831TIP3 OH283555 8.314 0.206 11.938 -0.3151 -0.1970 0.4879 57831TIP3 H183556 8.323 0.111 11.947 0.6636 -0.1721 -0.0767 57831TIP3 H283557 8.228 0.218 11.898 -0.1333 -0.9023 -0.1463 57832TIP3 OH283558 4.083 1.186 13.444 0.9324 -0.4900 -0.0775 57832TIP3 H183559 4.161 1.187 13.499 0.5364 -2.4084 0.6235 57832TIP3 H283560 4.010 1.181 13.506 0.3256 0.0263 -0.7376 57833TIP3 OH283561 8.473 11.525 8.905 -0.2755 -0.3691 -0.1135 57833TIP3 H183562 8.511 11.448 8.946 -0.2825 -0.2392 0.1398 57833TIP3 H283563 8.378 11.511 8.910 -0.3085 0.0804 0.7783 57834TIP3 OH283564 5.938 5.741 13.114 -0.8592 0.2027 -0.6563 57834TIP3 H183565 5.994 5.688 13.056 -1.3942 -1.3469 0.2052 57834TIP3 H283566 5.882 5.678 13.158 0.5967 1.0938 2.7941 57835TIP3 OH283567 6.226 6.833 7.927 -0.2542 0.1944 0.5919 57835TIP3 H183568 6.146 6.811 7.879 0.1789 1.7763 -0.9931 57835TIP3 H283569 6.195 6.875 8.007 -1.0333 0.3535 0.2215 57836TIP3 OH283570 2.087 11.478 14.198 0.3003 -0.1294 0.1792 57836TIP3 H183571 2.069 11.568 14.224 -1.2550 -0.6771 1.1706 57836TIP3 H283572 2.040 11.425 14.262 -0.3229 -1.6381 -1.4510 57837TIP3 OH283573 6.692 0.241 10.560 0.3513 -0.1168 -0.0491 57837TIP3 H183574 6.669 0.302 10.630 -0.7528 0.0267 -0.5102 57837TIP3 H283575 6.769 0.195 10.592 -0.0382 0.0580 1.1816 57838TIP3 OH283576 5.865 5.148 11.862 -0.0671 -0.0494 -0.2324 57838TIP3 H183577 5.922 5.148 11.940 -1.2666 0.9928 0.6768 57838TIP3 H283578 5.859 5.056 11.838 -0.0131 -0.4574 1.1807 57839TIP3 OH283579 0.655 8.182 12.107 -0.1393 -0.0732 -0.4607 57839TIP3 H183580 0.605 8.228 12.039 -0.0053 -2.0097 -1.9334 57839TIP3 H283581 0.669 8.094 12.073 1.4412 -0.6127 1.3484 57840TIP3 OH283582 6.383 6.943 8.786 0.2094 0.4446 -0.1962 57840TIP3 H183583 6.369 6.999 8.709 -0.6964 1.2712 0.5554 57840TIP3 H283584 6.310 6.882 8.784 -0.2286 0.9406 0.4100 57841TIP3 OH283585 1.792 7.124 14.573 -0.2406 0.3341 -0.5526 57841TIP3 H183586 1.797 7.218 14.593 -0.1996 -0.2799 2.8139 57841TIP3 H283587 1.877 7.089 14.599 -1.0480 -0.9646 0.4660 57842TIP3 OH283588 8.731 7.574 10.631 0.3228 -0.3121 0.0792 57842TIP3 H183589 8.700 7.518 10.702 0.5739 -1.4095 -0.6593 57842TIP3 H283590 8.771 7.514 10.568 2.2109 0.8521 0.0832 57843TIP3 OH283591 6.539 1.636 12.570 0.2241 0.1225 -0.2776 57843TIP3 H183592 6.472 1.687 12.615 -1.5355 0.6969 -3.2646 57843TIP3 H283593 6.512 1.545 12.581 0.8315 0.1014 1.2465 57844TIP3 OH283594 11.350 5.191 9.764 0.3844 0.5684 -0.3508 57844TIP3 H183595 11.420 5.146 9.812 0.0783 1.1987 0.7214 57844TIP3 H283596 11.396 5.244 9.699 0.8336 0.0285 -0.4810 57845TIP3 OH283597 3.963 11.384 11.111 -0.3408 -0.8918 -0.4071 57845TIP3 H183598 3.900 11.312 11.106 -1.2096 -0.3038 1.4313 57845TIP3 H283599 4.009 11.371 11.194 -0.7015 0.8042 0.0870 57846TIP3 OH283600 9.158 1.423 14.179 -1.2928 -0.3264 0.1495 57846TIP3 H183601 9.230 1.412 14.241 -0.1787 0.7420 -0.9087 57846TIP3 H283602 9.107 1.496 14.214 -0.2159 0.7992 -0.5669 57847TIP3 OH283603 8.328 6.599 8.997 -0.1016 0.7339 -0.6083 57847TIP3 H183604 8.423 6.590 8.998 -0.0469 0.5421 -2.7030 57847TIP3 H283605 8.312 6.668 8.933 -1.3304 2.1355 1.1219 57848TIP3 OH283606 9.276 3.872 10.233 -0.3462 0.5356 0.1575 57848TIP3 H183607 9.224 3.841 10.307 -1.3378 0.7770 -0.4179 57848TIP3 H283608 9.213 3.882 10.162 0.2710 1.9740 -0.2304 57849TIP3 OH283609 11.282 2.109 10.900 0.2591 0.3641 -0.0837 57849TIP3 H183610 11.315 2.073 10.982 0.2224 1.5033 0.4529 57849TIP3 H283611 11.325 2.194 10.893 -0.4247 0.6578 -0.8020 57850TIP3 OH283612 1.726 8.692 10.517 0.3700 0.2387 0.4759 57850TIP3 H183613 1.778 8.713 10.439 -0.7782 -0.2134 -0.4309 57850TIP3 H283614 1.773 8.618 10.557 0.6659 0.1192 -0.0826 57851TIP3 OH283615 5.694 3.207 12.343 0.3482 -0.5564 -0.2720 57851TIP3 H183616 5.670 3.247 12.259 -0.7369 -0.4446 0.0758 57851TIP3 H283617 5.749 3.133 12.319 2.2211 0.9793 -0.9481 57852TIP3 OH283618 7.432 11.552 14.269 0.7191 0.5386 -0.0921 57852TIP3 H183619 7.384 11.508 14.199 0.0519 2.6285 -1.0582 57852TIP3 H283620 7.524 11.544 14.244 0.5805 0.0380 -0.4503 57853TIP3 OH283621 4.671 9.112 12.115 -0.2773 -0.5969 0.2235 57853TIP3 H183622 4.598 9.109 12.052 -0.8331 -1.5103 0.9013 57853TIP3 H283623 4.670 9.203 12.147 -0.0613 -0.1477 -0.9795 57854TIP3 OH283624 4.665 1.401 9.846 0.7881 0.4631 0.5919 57854TIP3 H183625 4.736 1.439 9.795 3.3895 -2.4788 1.7453 57854TIP3 H283626 4.644 1.319 9.800 1.1428 -0.7710 2.5343 57855TIP3 OH283627 7.135 10.757 15.264 0.4298 -0.5437 0.2937 57855TIP3 H183628 7.046 10.789 15.248 0.3324 -0.2435 1.3789 57855TIP3 H283629 7.183 10.833 15.295 0.9492 -0.8135 0.1720 57856TIP3 OH283630 5.949 10.648 10.018 -0.1005 -0.9673 -0.0498 57856TIP3 H183631 5.948 10.718 9.953 -1.2419 -1.5678 -0.7301 57856TIP3 H283632 5.922 10.690 10.100 0.5101 -0.3674 -0.1560 57857TIP3 OH283633 5.298 9.259 13.419 -0.2297 -0.3504 -0.7659 57857TIP3 H183634 5.244 9.195 13.372 -0.0210 -0.7345 -0.4873 57857TIP3 H283635 5.250 9.276 13.500 0.5166 -1.4036 -0.0851 57858TIP3 OH283636 10.807 8.627 7.056 -0.3338 0.4428 0.5003 57858TIP3 H183637 10.763 8.691 6.999 -0.0620 0.5723 0.4327 57858TIP3 H283638 10.738 8.592 7.111 -0.4226 1.0563 0.7821 57859TIP3 OH283639 9.499 6.846 10.273 0.0668 0.3864 -0.2246 57859TIP3 H183640 9.522 6.930 10.312 1.0284 -0.7119 1.7025 57859TIP3 H283641 9.411 6.827 10.305 0.0032 0.4606 -0.3527 57860TIP3 OH283642 6.417 8.425 13.238 0.2530 -0.0151 0.0982 57860TIP3 H183643 6.403 8.487 13.166 -1.8191 1.6205 1.7732 57860TIP3 H283644 6.373 8.345 13.209 -0.8831 0.7373 -0.3362 57861TIP3 OH283645 5.579 9.219 12.054 -0.1741 -0.2042 0.1925 57861TIP3 H183646 5.551 9.251 11.969 -2.8654 1.3419 1.5082 57861TIP3 H283647 5.672 9.242 12.059 0.1683 -0.7430 -2.4322 57862TIP3 OH283648 7.704 6.238 12.751 0.1763 -0.1606 0.0829 57862TIP3 H183649 7.746 6.316 12.786 1.4104 0.2517 -2.1173 57862TIP3 H283650 7.611 6.262 12.743 0.5100 1.0596 -0.4294 57863TIP3 OH283651 10.968 7.584 8.452 0.2367 0.0238 0.4743 57863TIP3 H183652 10.895 7.523 8.460 1.3913 -1.1655 3.6993 57863TIP3 H283653 10.930 7.670 8.470 -0.6920 -0.3246 0.2162 57864TIP3 OH283654 1.923 6.768 12.129 -0.0640 -0.1511 0.2786 57864TIP3 H183655 1.901 6.861 12.141 -0.3463 -0.4609 2.4209 57864TIP3 H283656 1.981 6.747 12.202 0.9018 -1.4128 -0.8125 57865TIP3 OH283657 4.150 10.080 8.065 0.5133 -0.0577 0.3507 57865TIP3 H183658 4.088 10.084 7.992 0.2837 -2.2694 0.3562 57865TIP3 H283659 4.168 10.172 8.087 -1.1528 0.6346 -0.9929 57866TIP3 OH283660 9.378 5.960 14.686 0.0417 -0.1094 -0.3201 57866TIP3 H183661 9.411 6.010 14.761 0.1856 1.0408 -1.1189 57866TIP3 H283662 9.455 5.945 14.632 0.3474 -2.7656 0.7063 57867TIP3 OH283663 11.062 8.238 8.131 -0.3106 0.0905 -0.2391 57867TIP3 H183664 11.133 8.236 8.195 0.6971 1.9063 -1.2277 57867TIP3 H283665 11.106 8.243 8.046 -1.6334 -0.8876 -1.0239 57868TIP3 OH283666 5.133 2.168 8.030 -0.7947 -0.1328 -0.2195 57868TIP3 H183667 5.190 2.183 7.955 -0.6389 1.0479 0.1044 57868TIP3 H283668 5.103 2.078 8.020 -0.2520 -0.2114 -1.3326 57869TIP3 OH283669 10.829 9.592 9.177 -0.1451 0.5598 -0.3875 57869TIP3 H183670 10.802 9.597 9.268 -2.1425 2.2912 -1.0181 57869TIP3 H283671 10.800 9.674 9.138 -0.1573 -0.5135 -2.8066 57870TIP3 OH283672 6.198 8.535 13.025 -0.1573 -0.0899 0.3706 57870TIP3 H183673 6.132 8.468 13.010 -0.7455 0.5737 -0.0803 57870TIP3 H283674 6.248 8.538 12.944 0.5130 -0.6647 0.7476 57871TIP3 OH283675 2.993 1.527 8.781 0.1684 0.3586 -0.1688 57871TIP3 H183676 2.935 1.520 8.857 -1.5970 -3.2209 -1.6156 57871TIP3 H283677 3.050 1.451 8.787 1.1671 0.9617 -1.5485 57872TIP3 OH283678 11.143 9.214 11.539 0.1966 -0.1004 -0.3099 57872TIP3 H183679 11.053 9.246 11.528 1.2117 3.0623 -0.2227 57872TIP3 H283680 11.161 9.223 11.633 0.2817 -1.9013 -0.1051 57873TIP3 OH283681 6.438 1.492 11.085 0.5937 -0.0129 0.7680 57873TIP3 H183682 6.529 1.468 11.102 0.2335 -0.9026 1.4928 57873TIP3 H283683 6.397 1.412 11.054 0.2564 0.6069 -0.4569 57874TIP3 OH283684 0.926 2.909 14.045 0.0686 -0.1671 -0.3489 57874TIP3 H183685 1.013 2.924 14.083 -1.0251 -0.2764 2.3795 57874TIP3 H283686 0.933 2.823 14.003 1.4363 0.1154 -0.7616 57875TIP3 OH283687 8.797 5.807 10.706 -0.4117 0.0721 -0.1014 57875TIP3 H183688 8.813 5.716 10.733 0.5817 0.2944 0.0884 57875TIP3 H283689 8.839 5.860 10.774 0.3210 0.6579 -0.9892 57876TIP3 OH283690 10.422 8.556 10.238 -0.2127 -0.3447 0.7151 57876TIP3 H183691 10.509 8.568 10.276 -1.1877 2.0274 2.4774 57876TIP3 H283692 10.385 8.645 10.236 -2.6094 -1.2848 0.1028 57877TIP3 OH283693 0.689 1.055 9.779 -0.7108 0.2947 -0.1375 57877TIP3 H183694 0.713 1.110 9.855 1.1305 0.4310 -0.7672 57877TIP3 H283695 0.630 1.110 9.728 -1.1164 0.6071 0.6352 57878TIP3 OH283696 10.189 3.121 14.449 -0.4332 -0.0145 -0.3744 57878TIP3 H183697 10.281 3.147 14.454 -0.3315 -0.4384 3.3854 57878TIP3 H283698 10.192 3.027 14.428 0.2183 -0.4800 1.5471 57879TIP3 OH283699 9.098 8.802 9.218 0.5116 0.6852 0.3997 57879TIP3 H183700 9.163 8.837 9.279 0.0399 1.2961 0.5639 57879TIP3 H283701 9.069 8.877 9.167 1.2439 0.1057 -0.9341 57880TIP3 OH283702 6.697 1.700 8.127 0.1818 0.0861 0.3104 57880TIP3 H183703 6.654 1.785 8.120 -1.8024 -0.5086 3.3630 57880TIP3 H283704 6.644 1.642 8.072 0.3010 0.3954 -0.1352 57881TIP3 OH283705 5.168 7.520 8.911 -0.3329 -0.4301 0.5085 57881TIP3 H183706 5.255 7.554 8.890 -0.7155 0.5316 0.4284 57881TIP3 H283707 5.163 7.525 9.007 -0.1754 -0.8111 0.5379 57882TIP3 OH283708 10.222 11.036 13.067 0.0680 0.2532 -0.2760 57882TIP3 H183709 10.289 10.971 13.091 -0.7376 -0.4233 0.1905 57882TIP3 H283710 10.227 11.042 12.971 -1.2789 -2.1253 -0.5655 57883TIP3 OH283711 9.263 0.903 14.664 0.2103 0.1694 -0.3069 57883TIP3 H183712 9.270 0.839 14.736 1.6326 0.7221 0.0880 57883TIP3 H283713 9.192 0.869 14.609 0.6501 -1.5409 0.1003 57884TIP3 OH283714 10.386 8.807 11.530 0.0802 0.3822 -0.2735 57884TIP3 H183715 10.364 8.725 11.487 1.4611 0.6159 -1.4759 57884TIP3 H283716 10.328 8.872 11.490 -0.9564 0.0531 0.6232 57885TIP3 OH283717 9.335 9.323 8.465 0.1951 -0.4681 0.2072 57885TIP3 H183718 9.243 9.298 8.474 -0.1225 0.5281 -0.1283 57885TIP3 H283719 9.351 9.382 8.538 0.0512 0.7696 -0.7346 57886TIP3 OH283720 5.767 1.448 12.612 0.1643 -0.0158 -0.7463 57886TIP3 H183721 5.831 1.511 12.578 0.2623 -0.6347 -1.7298 57886TIP3 H283722 5.722 1.496 12.681 1.8741 0.3521 0.1901 57887TIP3 OH283723 9.587 1.787 9.474 -0.5543 0.3326 -0.1941 57887TIP3 H183724 9.498 1.751 9.464 -0.7763 0.8443 -0.0816 57887TIP3 H283725 9.574 1.872 9.515 -0.0419 0.6181 -0.6139 57888TIP3 OH283726 9.115 4.632 8.139 0.1833 0.5237 0.1737 57888TIP3 H183727 9.134 4.549 8.096 -0.9971 0.8299 -0.9911 57888TIP3 H283728 9.200 4.675 8.148 0.6184 -0.1658 -0.5654 57889TIP3 OH283729 8.012 2.850 14.024 -0.4080 -0.2019 -0.6265 57889TIP3 H183730 8.106 2.836 14.025 -0.3579 0.1259 -0.7238 57889TIP3 H283731 7.981 2.807 14.104 -0.1396 -0.0403 -0.4347 57890TIP3 OH283732 9.315 8.267 11.413 -0.0830 0.0658 -0.4549 57890TIP3 H183733 9.392 8.213 11.393 0.5282 0.5243 0.5651 57890TIP3 H283734 9.335 8.305 11.498 -0.9570 1.1074 -0.7048 57891TIP3 OH283735 9.948 4.975 12.323 0.9475 0.5421 0.6352 57891TIP3 H183736 9.869 4.983 12.376 0.3431 0.0909 -0.1737 57891TIP3 H283737 9.998 5.054 12.343 0.6493 0.4744 1.7183 57892TIP3 OH283738 9.043 2.843 9.375 0.0600 0.0171 0.4247 57892TIP3 H183739 9.105 2.853 9.302 0.8931 1.2708 1.2667 57892TIP3 H283740 9.096 2.812 9.448 -0.6506 -0.5884 0.7007 57893TIP3 OH283741 5.897 1.615 10.745 0.2420 0.4740 0.2474 57893TIP3 H183742 5.976 1.657 10.711 -0.6590 1.4622 -0.7080 57893TIP3 H283743 5.844 1.688 10.778 0.4560 -0.3287 2.5261 57894TIP3 OH283744 4.070 3.684 11.154 0.4066 -0.7857 -0.6604 57894TIP3 H183745 4.075 3.697 11.060 -0.3475 -1.3149 -0.7917 57894TIP3 H283746 4.064 3.772 11.191 -1.8553 -0.6083 -1.3041 57895TIP3 OH283747 9.613 11.177 9.749 -0.0511 0.2564 0.4079 57895TIP3 H183748 9.571 11.095 9.724 -0.0698 0.3020 0.2938 57895TIP3 H283749 9.630 11.222 9.667 0.2874 0.2055 0.4486 57896TIP3 OH283750 4.440 6.699 10.327 -0.0730 -0.4165 -0.1494 57896TIP3 H183751 4.459 6.781 10.374 1.0465 0.3391 -1.8164 57896TIP3 H283752 4.396 6.727 10.247 1.4170 -1.3037 -1.3276 57897TIP3 OH283753 2.318 8.822 11.647 0.5680 -0.3537 0.0589 57897TIP3 H183754 2.330 8.732 11.618 -1.2040 -1.1409 1.5791 57897TIP3 H283755 2.406 8.859 11.648 1.5184 -2.5243 0.8085 57898TIP3 OH283756 9.953 10.670 8.666 0.9054 -0.2380 -0.3242 57898TIP3 H183757 10.026 10.722 8.633 0.0589 -0.1962 -2.2659 57898TIP3 H283758 9.959 10.587 8.618 0.4884 -0.7817 0.5363 57899TIP3 OH283759 0.164 8.158 9.776 0.3023 -0.1550 -0.2333 57899TIP3 H183760 0.172 8.068 9.744 -0.3818 -0.0661 -0.6769 57899TIP3 H283761 0.179 8.152 9.870 1.4080 -0.5598 -0.4215 57900TIP3 OH283762 6.387 10.742 13.014 -0.1142 0.0814 -0.0049 57900TIP3 H183763 6.299 10.758 13.048 -0.7148 -1.7849 -0.5657 57900TIP3 H283764 6.436 10.708 13.089 -0.3077 -0.2885 -0.0432 57901TIP3 OH283765 2.182 6.377 13.984 -0.6056 -0.5000 -0.5348 57901TIP3 H183766 2.209 6.354 14.073 -0.9306 1.7463 0.1879 57901TIP3 H283767 2.258 6.355 13.929 -0.2786 -1.5892 0.3226 57902TIP3 OH283768 2.770 3.660 14.124 -0.1331 -0.3167 -0.0099 57902TIP3 H183769 2.804 3.630 14.208 -0.3795 -2.4584 -0.6138 57902TIP3 H283770 2.825 3.617 14.059 -0.6736 0.3899 -0.9588 57903TIP3 OH283771 7.145 8.218 12.119 -0.3860 0.1631 0.1439 57903TIP3 H183772 7.057 8.240 12.089 -1.6057 -1.0676 2.5381 57903TIP3 H283773 7.188 8.182 12.041 -2.4984 -0.5489 -0.7681 57904TIP3 OH283774 10.352 8.214 11.377 0.0758 -0.1286 0.6475 57904TIP3 H183775 10.349 8.120 11.393 0.2649 0.0225 1.6042 57904TIP3 H283776 10.335 8.254 11.462 1.5967 0.7112 0.5859 57905TIP3 OH283777 6.819 1.025 8.822 -0.8342 -0.3724 -0.1335 57905TIP3 H183778 6.738 0.975 8.833 0.7502 -3.5846 -1.7225 57905TIP3 H283779 6.848 1.006 8.733 2.9096 -1.5061 1.1317 57906TIP3 OH283780 6.035 9.800 10.287 0.6177 0.5297 -0.0641 57906TIP3 H183781 5.957 9.847 10.315 0.7836 -0.6110 2.6376 57906TIP3 H283782 6.004 9.712 10.264 1.0181 0.2005 0.6131 57907TIP3 OH283783 10.088 1.742 10.014 0.5554 0.0081 0.6532 57907TIP3 H183784 10.028 1.669 10.007 1.5783 -0.7163 -1.5510 57907TIP3 H283785 10.097 1.758 10.108 -1.5112 -1.1122 1.0914 57908TIP3 OH283786 7.983 4.762 12.659 0.7476 -0.0371 0.7716 57908TIP3 H183787 8.027 4.780 12.742 2.4783 0.2224 -0.1559 57908TIP3 H283788 8.000 4.669 12.643 -0.1476 -0.2498 1.0084 57909TIP3 OH283789 3.947 1.001 9.184 0.2968 0.4168 -0.0044 57909TIP3 H183790 3.941 1.092 9.156 -3.2522 0.5258 0.5942 57909TIP3 H283791 3.974 0.953 9.106 1.9346 1.8814 -0.4104 57910TIP3 OH283792 11.236 8.705 8.700 0.0841 0.2618 0.2446 57910TIP3 H183793 11.286 8.787 8.706 3.5603 -1.7373 1.0312 57910TIP3 H283794 11.212 8.698 8.607 0.3390 1.7929 0.0377 57911TIP3 OH283795 4.730 7.671 13.261 -0.4425 0.4987 0.0968 57911TIP3 H183796 4.707 7.763 13.243 -0.4033 0.1984 -1.7015 57911TIP3 H283797 4.819 7.662 13.227 -0.8094 -0.4264 -0.6742 57912TIP3 OH283798 4.610 4.758 10.264 -0.1731 -0.2274 -0.4202 57912TIP3 H183799 4.651 4.680 10.227 1.7334 0.2161 0.6367 57912TIP3 H283800 4.589 4.734 10.354 0.6625 0.5533 -0.0080 57913TIP3 OH283801 10.195 9.331 12.328 -0.3363 -0.2131 0.5793 57913TIP3 H183802 10.213 9.237 12.326 1.9257 0.0866 -3.3502 57913TIP3 H283803 10.281 9.372 12.339 -0.8564 1.3267 -0.5920 57914TIP3 OH283804 0.917 7.799 8.628 0.1030 0.1781 -0.1698 57914TIP3 H183805 0.994 7.777 8.576 -0.2709 -0.5812 -0.4099 57914TIP3 H283806 0.868 7.717 8.635 -0.2996 0.4765 0.6317 57915TIP3 OH283807 4.107 3.608 9.538 0.1452 -0.1128 0.1495 57915TIP3 H183808 4.146 3.521 9.527 -0.8137 -0.5899 0.4238 57915TIP3 H283809 4.048 3.618 9.464 -0.2508 0.0276 0.4789 57916TIP3 OH283810 0.376 0.423 8.052 -0.0280 0.3963 0.1742 57916TIP3 H183811 0.285 0.397 8.061 0.1571 -0.1113 0.5996 57916TIP3 H283812 0.373 0.501 7.996 -0.6080 -0.3662 -0.8819 57917TIP3 OH283813 1.090 6.567 11.415 -0.3262 0.4458 -0.3238 57917TIP3 H183814 1.026 6.630 11.450 -0.9131 0.3977 -1.2639 57917TIP3 H283815 1.037 6.506 11.364 0.3193 -0.4621 0.0777 57918TIP3 OH283816 7.426 6.122 14.669 0.2704 0.5602 0.5195 57918TIP3 H183817 7.391 6.073 14.744 0.4515 0.4357 0.5223 57918TIP3 H283818 7.350 6.167 14.633 -0.1301 -0.5705 -0.1310 57919TIP3 OH283819 2.324 8.820 12.361 0.0272 0.2789 0.4424 57919TIP3 H183820 2.306 8.847 12.271 0.4353 1.2957 0.6514 57919TIP3 H283821 2.254 8.860 12.412 -0.1135 -0.1670 0.6017 57920TIP3 OH283822 9.822 2.743 12.065 0.1583 0.1726 0.7204 57920TIP3 H183823 9.899 2.747 12.121 0.1343 0.4838 0.7323 57920TIP3 H283824 9.857 2.748 11.976 0.0682 1.7388 0.7546 57921TIP3 OH283825 5.417 4.435 8.884 0.4313 0.5041 -0.0229 57921TIP3 H183826 5.349 4.494 8.919 -0.5778 0.9914 -2.5561 57921TIP3 H283827 5.449 4.387 8.960 -0.2931 2.7381 1.8116 57922TIP3 OH283828 2.674 7.375 11.950 -0.3775 -0.4051 -0.0405 57922TIP3 H183829 2.770 7.367 11.947 -0.2971 0.0774 0.8797 57922TIP3 H283830 2.643 7.319 11.879 0.4693 -2.8175 1.4068 57923TIP3 OH283831 10.307 1.695 10.758 -0.2574 0.1045 0.2170 57923TIP3 H183832 10.389 1.729 10.793 0.6166 -0.6193 -1.0357 57923TIP3 H283833 10.243 1.764 10.775 0.6207 0.7293 1.1206 57924TIP3 OH283834 3.340 6.956 8.905 0.2265 -0.1260 -0.4468 57924TIP3 H183835 3.385 7.034 8.937 1.5750 -0.4815 -1.3588 57924TIP3 H283836 3.253 6.987 8.878 0.1073 0.6934 0.8351 57925TIP3 OH283837 1.785 2.244 9.515 0.0416 -0.0721 -0.1755 57925TIP3 H183838 1.822 2.194 9.442 0.1640 -0.2589 0.0108 57925TIP3 H283839 1.741 2.178 9.569 -0.4214 0.1240 -0.3064 57926TIP3 OH283840 8.248 7.802 10.611 0.6449 0.0288 -0.0879 57926TIP3 H183841 8.217 7.779 10.524 -0.6489 -3.0817 1.0358 57926TIP3 H283842 8.341 7.783 10.609 0.2305 -2.2781 -0.2458 57927TIP3 OH283843 10.255 7.699 9.839 0.1343 -0.0993 -0.4483 57927TIP3 H183844 10.211 7.784 9.829 0.3701 -0.0676 -1.2761 57927TIP3 H283845 10.243 7.655 9.755 -0.1195 -0.9592 0.0297 57928TIP3 OH283846 4.246 6.583 13.475 -0.3654 -0.3827 0.4201 57928TIP3 H183847 4.319 6.645 13.486 2.4910 -3.1404 -1.2315 57928TIP3 H283848 4.241 6.538 13.559 0.0127 -0.3506 0.4626 57929TIP3 OH283849 8.841 3.994 14.809 -0.9350 -0.0743 0.7022 57929TIP3 H183850 8.856 3.963 14.719 -0.8144 0.2447 0.6133 57929TIP3 H283851 8.830 3.913 14.860 -0.3663 -0.2721 0.5166 57930TIP3 OH283852 0.920 9.537 6.921 -0.1188 -0.5442 1.0410 57930TIP3 H183853 0.870 9.458 6.939 0.6931 -1.0507 1.0724 57930TIP3 H283854 1.010 9.516 6.944 0.1565 0.3001 0.7982 57931TIP3 OH283855 2.173 9.118 13.183 -0.0546 -0.2059 0.4293 57931TIP3 H183856 2.245 9.180 13.173 0.1615 -0.4091 0.7052 57931TIP3 H283857 2.208 9.035 13.152 0.0052 -0.4214 1.0643 57932TIP3 OH283858 0.888 9.812 11.836 1.0793 -0.0357 -0.5756 57932TIP3 H183859 0.926 9.867 11.768 1.1134 0.0944 -0.4504 57932TIP3 H283860 0.886 9.724 11.797 0.0909 0.2309 -1.1573 57933TIP3 OH283861 5.420 8.859 10.639 0.0983 -0.1775 0.0715 57933TIP3 H183862 5.372 8.777 10.633 1.3472 -0.7986 -2.6017 57933TIP3 H283863 5.488 8.842 10.705 -0.7895 -0.6247 0.8982 57934TIP3 OH283864 0.358 8.634 12.622 0.5193 -0.5730 0.0070 57934TIP3 H183865 0.293 8.635 12.552 -0.5270 -0.3637 0.9511 57934TIP3 H283866 0.352 8.546 12.660 1.7448 -1.0000 -0.7517 57935TIP3 OH283867 11.198 5.173 9.378 -0.0717 -0.0799 0.9460 57935TIP3 H183868 11.270 5.117 9.348 0.0515 0.2180 0.6845 57935TIP3 H283869 11.144 5.185 9.300 0.3681 0.8807 0.7785 57936TIP3 OH283870 8.192 9.912 10.125 -0.0998 0.1616 -0.5302 57936TIP3 H183871 8.102 9.882 10.112 -0.0742 0.4498 -1.3757 57936TIP3 H283872 8.189 10.006 10.111 0.1666 0.3188 0.3779 57937TIP3 OH283873 8.780 8.948 10.123 0.4385 -0.1279 0.3007 57937TIP3 H183874 8.871 8.976 10.113 0.3199 0.3587 0.5872 57937TIP3 H283875 8.748 8.997 10.199 0.1688 -0.8834 0.6890 57938TIP3 OH283876 1.252 2.741 13.550 -0.3908 0.2108 0.3054 57938TIP3 H183877 1.269 2.696 13.633 0.4958 -1.4123 -0.6954 57938TIP3 H283878 1.327 2.799 13.540 -0.3106 0.1404 0.4754 57939TIP3 OH283879 10.544 8.617 15.332 -0.1458 -0.4933 0.1133 57939TIP3 H183880 10.537 8.544 15.271 0.9915 0.9396 -1.8388 57939TIP3 H283881 10.483 8.683 15.298 0.6151 0.3896 0.4037 57940TIP3 OH283882 0.408 6.322 13.770 0.3379 0.8630 0.5186 57940TIP3 H183883 0.373 6.386 13.709 -1.0114 -0.3224 -0.0140 57940TIP3 H283884 0.480 6.280 13.723 0.2081 0.9211 0.2666 57941TIP3 OH283885 8.231 6.680 13.229 0.3996 0.1209 0.1503 57941TIP3 H183886 8.251 6.723 13.311 -2.6173 -0.1868 1.1819 57941TIP3 H283887 8.173 6.741 13.183 -1.3708 -1.4004 0.2257 57942TIP3 OH283888 5.170 3.523 8.991 0.3288 -0.6263 -0.2522 57942TIP3 H183889 5.082 3.492 8.969 -0.3678 1.2571 -0.2551 57942TIP3 H283890 5.168 3.533 9.086 -0.3539 1.8737 -0.4781 57943TIP3 OH283891 4.848 4.699 12.432 0.4499 0.8972 0.1990 57943TIP3 H183892 4.859 4.729 12.342 -0.0611 -1.0898 -0.5889 57943TIP3 H283893 4.857 4.603 12.427 0.0663 0.7034 2.1975 57944TIP3 OH283894 1.733 6.410 14.125 0.3200 0.1711 0.3254 57944TIP3 H183895 1.698 6.322 14.109 1.6230 -0.5272 1.1165 57944TIP3 H283896 1.690 6.465 14.060 1.0284 -1.4267 -1.6167 57945TIP3 OH283897 1.092 4.917 10.444 0.1385 -0.2230 0.4809 57945TIP3 H183898 1.129 4.985 10.500 0.6037 0.8244 -1.0110 57945TIP3 H283899 1.002 4.945 10.428 0.2605 -0.0543 0.0553 57946TIP3 OH283900 2.165 5.834 8.887 -0.3094 0.1652 -0.1594 57946TIP3 H183901 2.163 5.791 8.802 -1.1718 -0.4964 0.1864 57946TIP3 H283902 2.204 5.920 8.869 0.0143 -0.1698 -1.1173 57947TIP3 OH283903 7.761 8.391 14.361 0.1602 -0.2424 0.1510 57947TIP3 H183904 7.711 8.470 14.339 -0.7271 -0.2803 1.8596 57947TIP3 H283905 7.849 8.409 14.330 -0.3652 0.8107 -0.8053 57948TIP3 OH283906 8.353 1.362 12.945 0.5170 0.0871 -0.7783 57948TIP3 H183907 8.407 1.424 12.895 1.2563 -0.2281 -0.3744 57948TIP3 H283908 8.377 1.276 12.911 -0.1160 -0.0257 -0.9560 57949TIP3 OH283909 9.383 4.721 9.090 0.2057 -0.3706 -0.3489 57949TIP3 H183910 9.446 4.760 9.029 0.5258 1.2418 0.9548 57949TIP3 H283911 9.416 4.745 9.176 -1.8729 -0.0480 0.3888 57950TIP3 OH283912 7.052 4.215 10.897 0.5957 0.3653 0.3998 57950TIP3 H183913 6.991 4.142 10.901 1.1776 -0.0794 2.5395 57950TIP3 H283914 7.088 4.213 10.809 0.8594 -2.1698 0.5141 57951TIP3 OH283915 8.119 5.143 12.105 -0.1454 0.3306 0.6103 57951TIP3 H183916 8.176 5.115 12.034 0.1198 0.6845 0.6808 57951TIP3 H283917 8.035 5.102 12.086 -0.4180 1.3852 -0.5638 57952TIP3 OH283918 1.425 6.622 12.178 -0.7361 -0.1827 -0.2389 57952TIP3 H183919 1.428 6.623 12.082 -0.5065 0.8548 -0.2412 57952TIP3 H283920 1.450 6.711 12.203 1.3618 -0.9908 0.8362 57953TIP3 OH283921 5.732 11.018 9.768 -0.1150 0.3557 0.5807 57953TIP3 H183922 5.647 10.979 9.749 0.8325 -3.2518 2.8169 57953TIP3 H283923 5.715 11.077 9.841 -1.0095 1.6281 -0.5981 57954TIP3 OH283924 3.955 10.106 13.649 -0.1384 -0.0912 -0.2390 57954TIP3 H183925 4.040 10.130 13.686 -0.3615 -0.0430 0.2540 57954TIP3 H283926 3.893 10.161 13.696 -0.5273 -0.7466 0.0301 57955TIP3 OH283927 10.528 2.173 10.175 -0.1645 0.3592 -0.2756 57955TIP3 H183928 10.495 2.137 10.258 2.3920 -0.4481 0.4690 57955TIP3 H283929 10.561 2.096 10.128 -0.3363 0.9983 -1.4774 57956TIP3 OH283930 0.104 10.362 13.030 0.1475 0.4867 -0.1546 57956TIP3 H183931 0.112 10.331 13.120 2.6833 0.8247 -0.1985 57956TIP3 H283932 0.030 10.313 12.994 -0.8204 0.2264 2.0314 57957TIP3 OH283933 6.401 2.890 11.014 -0.5977 -0.1730 -0.0022 57957TIP3 H183934 6.478 2.943 10.994 -0.8708 0.6639 1.0831 57957TIP3 H283935 6.429 2.832 11.085 -0.9696 0.1694 0.4295 57958TIP3 OH283936 9.024 9.259 14.354 0.3776 0.5905 0.1906 57958TIP3 H183937 9.073 9.322 14.406 0.3592 0.0495 0.8787 57958TIP3 H283938 9.056 9.174 14.384 -0.4783 0.2465 0.1441 57959TIP3 OH283939 4.731 2.410 9.626 -0.2049 -0.0074 -0.4750 57959TIP3 H183940 4.711 2.401 9.533 -0.1805 0.3079 -0.5130 57959TIP3 H283941 4.649 2.390 9.671 0.6412 -4.1031 -0.3276 57960TIP3 OH283942 3.133 11.161 13.399 -0.1430 -0.2417 0.4609 57960TIP3 H183943 3.099 11.211 13.474 -0.6428 3.3887 -1.9385 57960TIP3 H283944 3.226 11.184 13.395 0.0263 -0.9258 0.2962 57961TIP3 OH283945 4.067 1.063 9.596 -1.0738 0.3937 -0.7248 57961TIP3 H183946 4.044 1.135 9.654 -1.9389 -0.7929 0.4526 57961TIP3 H283947 4.132 1.100 9.536 -0.1178 1.6504 1.0154 57962TIP3 OH283948 1.576 8.294 13.134 0.2730 -0.3323 -0.1701 57962TIP3 H183949 1.644 8.296 13.067 0.4452 1.6563 0.0010 57962TIP3 H283950 1.533 8.380 13.128 0.1969 -0.1360 2.1235 57963TIP3 OH283951 7.461 6.838 14.285 -0.4256 -0.7746 -0.2272 57963TIP3 H183952 7.511 6.912 14.320 -0.6887 -0.1869 -1.0692 57963TIP3 H283953 7.383 6.833 14.341 -0.6551 -0.0909 -0.4793 57964TIP3 OH283954 9.555 0.873 9.454 -0.2819 -0.4358 0.1578 57964TIP3 H183955 9.570 0.867 9.548 0.6284 0.0670 0.0661 57964TIP3 H283956 9.482 0.934 9.445 -0.7904 -0.9839 0.5596 57965TIP3 OH283957 6.396 9.170 13.132 -0.6722 -0.0869 -0.0724 57965TIP3 H183958 6.444 9.218 13.200 0.5148 -1.4369 0.0856 57965TIP3 H283959 6.313 9.147 13.172 -0.7589 0.7626 0.2600 57966TIP3 OH283960 8.734 2.108 8.690 0.0250 0.0262 0.2899 57966TIP3 H183961 8.810 2.075 8.642 -0.1214 1.4137 -0.9576 57966TIP3 H283962 8.668 2.124 8.623 -1.4325 -1.2107 1.3594 57967TIP3 OH283963 10.323 6.624 13.858 -0.5204 0.4536 0.1141 57967TIP3 H183964 10.347 6.665 13.774 0.8716 -2.0662 -0.8377 57967TIP3 H283965 10.305 6.533 13.836 0.7135 -0.5045 2.6500 57968TIP3 OH283966 0.657 3.818 9.062 -0.0891 0.3255 0.1740 57968TIP3 H183967 0.652 3.773 8.977 0.4318 -1.2544 0.9398 57968TIP3 H283968 0.725 3.771 9.110 -0.3664 1.1980 1.4716 57969TIP3 OH283969 3.510 8.482 14.681 -0.0846 0.1688 -0.0372 57969TIP3 H183970 3.546 8.570 14.669 -0.4196 0.2251 -0.7298 57969TIP3 H283971 3.419 8.497 14.708 0.1628 0.0295 0.8946 57970TIP3 OH283972 4.740 7.454 11.894 0.0868 0.6436 0.2603 57970TIP3 H183973 4.785 7.516 11.952 1.7963 0.4869 -0.8356 57970TIP3 H283974 4.791 7.454 11.814 -1.1583 -0.5409 -0.5843 57971TIP3 OH283975 10.278 4.019 9.237 -0.1420 -0.5260 -0.3757 57971TIP3 H183976 10.210 4.054 9.295 0.4514 -2.2068 1.4432 57971TIP3 H283977 10.267 4.068 9.155 0.5142 3.6941 1.8013 57972TIP3 OH283978 2.276 0.758 10.978 -0.0810 0.2818 -0.8762 57972TIP3 H183979 2.192 0.751 11.023 -0.1679 2.1622 -0.6704 57972TIP3 H283980 2.253 0.785 10.889 0.1348 -2.7019 -1.9588 57973TIP3 OH283981 9.050 10.640 7.708 -0.1269 -0.7933 -0.0449 57973TIP3 H183982 9.124 10.637 7.647 -0.2912 -0.3172 -0.2737 57973TIP3 H283983 8.973 10.620 7.655 -0.3044 -0.1035 -0.0568 57974TIP3 OH283984 1.381 2.222 9.310 0.1845 -0.3317 0.6247 57974TIP3 H183985 1.446 2.280 9.270 1.4404 0.4109 3.4401 57974TIP3 H283986 1.301 2.275 9.315 0.4382 0.0754 0.3947 57975TIP3 OH283987 2.776 5.533 12.396 0.0663 -0.0160 0.2883 57975TIP3 H183988 2.763 5.467 12.328 -0.3084 -0.9299 1.2239 57975TIP3 H283989 2.788 5.615 12.348 -0.8142 -0.5353 -0.8580 57976TIP3 OH283990 7.654 10.984 8.464 -0.2786 -0.0250 0.4924 57976TIP3 H183991 7.730 10.978 8.406 0.3960 2.5157 0.9877 57976TIP3 H283992 7.624 10.894 8.475 2.1755 -1.0110 -0.3740 57977TIP3 OH283993 9.097 10.290 9.331 -0.4089 -0.4481 0.1542 57977TIP3 H183994 9.026 10.351 9.347 -0.6303 -0.3698 -1.0946 57977TIP3 H283995 9.163 10.341 9.285 0.0919 -0.7488 0.5275 57978TIP3 OH283996 8.306 0.874 13.415 -0.6046 -0.1881 0.3122 57978TIP3 H183997 8.269 0.899 13.330 0.3941 0.4834 0.0459 57978TIP3 H283998 8.236 0.826 13.459 -0.6444 -1.9340 -1.5064 57979TIP3 OH283999 2.187 9.601 7.814 -0.4717 0.0884 0.3005 57979TIP3 H184000 2.241 9.556 7.749 1.5569 1.5700 0.8274 57979TIP3 H284001 2.174 9.536 7.883 0.8705 -0.2857 0.2368 57980TIP3 OH284002 2.058 10.418 7.698 0.0086 0.1888 -0.1464 57980TIP3 H184003 2.136 10.443 7.649 0.5954 -0.6027 0.3476 57980TIP3 H284004 2.092 10.364 7.770 -1.1007 -1.2755 -0.6769 57981TIP3 OH284005 9.784 0.621 10.368 -0.3486 0.6754 0.3676 57981TIP3 H184006 9.762 0.667 10.448 0.5324 -2.3101 2.5191 57981TIP3 H284007 9.860 0.568 10.391 -1.8890 -2.6606 -1.4227 57982TIP3 OH284008 8.888 7.199 8.250 -0.3003 0.4187 0.0732 57982TIP3 H184009 8.890 7.287 8.287 -0.0591 0.7229 -0.6472 57982TIP3 H284010 8.941 7.205 8.171 -0.6283 -0.2723 -0.2050 57983TIP3 OH284011 3.132 7.152 7.881 0.1003 -0.1554 -0.0249 57983TIP3 H184012 3.210 7.098 7.875 -0.4715 -0.9024 -0.9499 57983TIP3 H284013 3.117 7.163 7.975 1.0266 -0.4153 0.1587 57984TIP3 OH284014 7.156 3.448 14.702 0.1566 0.6733 0.0842 57984TIP3 H184015 7.089 3.473 14.638 -0.5151 -0.5538 0.2870 57984TIP3 H284016 7.123 3.480 14.786 0.3659 1.0462 0.0264 57985TIP3 OH284017 3.638 2.667 7.334 1.0665 -0.1648 0.2449 57985TIP3 H184018 3.569 2.651 7.271 2.4204 1.2062 -1.6998 57985TIP3 H284019 3.698 2.593 7.324 0.7481 -0.4947 0.7254 57986TIP3 OH284020 8.776 8.339 7.378 0.7058 -0.2216 -0.4533 57986TIP3 H184021 8.848 8.394 7.408 0.8210 -1.2075 1.1828 57986TIP3 H284022 8.742 8.384 7.300 2.1973 0.9693 -0.4554 57987TIP3 OH284023 3.356 6.210 13.486 -0.1848 -0.0409 -0.3613 57987TIP3 H184024 3.449 6.209 13.462 -0.5846 0.1455 -2.0892 57987TIP3 H284025 3.353 6.174 13.574 1.5026 -0.2712 -0.3682 57988TIP3 OH284026 11.000 7.993 14.450 -0.2673 -0.8129 -0.3427 57988TIP3 H184027 11.052 7.927 14.404 0.0187 -1.7842 1.2943 57988TIP3 H284028 11.061 8.033 14.512 -0.5456 0.7423 -1.0325 57989TIP3 OH284029 2.418 7.959 10.696 -0.0351 0.0402 -0.2900 57989TIP3 H184030 2.500 7.932 10.737 -1.9430 -3.2450 1.8950 57989TIP3 H284031 2.366 7.995 10.769 -1.0036 0.8254 -1.3325 57990TIP3 OH284032 6.135 8.193 8.376 0.1964 0.2823 -0.0736 57990TIP3 H184033 6.049 8.152 8.386 -1.0970 2.8915 0.2493 57990TIP3 H284034 6.159 8.177 8.285 -1.1493 0.4261 -0.4698 57991TIP3 OH284035 4.363 2.869 13.086 -0.0686 -0.3011 0.2281 57991TIP3 H184036 4.393 2.861 12.995 -0.5939 -1.4617 0.1360 57991TIP3 H284037 4.285 2.925 13.080 0.6871 0.7526 0.1537 57992TIP3 OH284038 10.933 5.498 15.381 0.4753 0.7399 0.1990 57992TIP3 H184039 10.916 5.535 15.467 0.4163 1.5899 -0.1688 57992TIP3 H284040 10.853 5.450 15.360 1.5005 -1.8888 1.7926 57993TIP3 OH284041 4.067 2.553 12.096 -0.5393 -0.1212 -0.2920 57993TIP3 H184042 4.062 2.496 12.019 -3.0864 -0.6222 0.1789 57993TIP3 H284043 4.028 2.636 12.066 0.5538 0.4624 -0.1536 57994TIP3 OH284044 5.817 5.053 9.830 -0.1495 0.1173 0.3585 57994TIP3 H184045 5.835 4.959 9.833 -2.1157 -0.3831 -1.2301 57994TIP3 H284046 5.901 5.093 9.806 0.3984 -1.3850 -0.3690 57995TIP3 OH284047 2.904 2.020 14.396 0.5226 0.0716 0.2910 57995TIP3 H184048 2.821 1.973 14.396 -0.2561 1.3758 1.2561 57995TIP3 H284049 2.959 1.971 14.457 0.4999 -0.8167 -0.3782 57996TIP3 OH284050 5.317 3.726 14.289 0.2336 -0.1255 -0.2173 57996TIP3 H184051 5.278 3.790 14.230 -0.9297 2.6208 3.2016 57996TIP3 H284052 5.398 3.767 14.320 0.3045 -1.0069 0.8290 57997TIP3 OH284053 8.189 10.397 15.217 0.1407 0.4701 0.6311 57997TIP3 H184054 8.146 10.320 15.179 -1.3719 0.5420 2.1140 57997TIP3 H284055 8.243 10.362 15.287 -0.5574 0.7202 1.3142 57998TIP3 OH284056 1.084 11.249 12.771 -0.1961 -0.0677 0.0711 57998TIP3 H184057 1.179 11.258 12.776 0.0766 -2.8809 2.0429 57998TIP3 H284058 1.068 11.206 12.687 0.3771 -0.4968 0.1730 57999TIP3 OH284059 4.863 2.828 10.478 -0.7038 0.2036 0.4027 57999TIP3 H184060 4.799 2.869 10.419 -2.0311 -1.6459 0.4820 57999TIP3 H284061 4.947 2.863 10.449 -1.5934 1.5640 -0.6963 58000TIP3 OH284062 6.065 1.389 8.076 -0.0860 0.0453 0.4009 58000TIP3 H184063 6.029 1.459 8.130 0.5615 0.2164 0.6240 58000TIP3 H284064 6.014 1.391 7.996 0.9612 1.8450 -0.2648 58001TIP3 OH284065 0.287 1.533 12.582 0.5078 0.6008 0.1135 58001TIP3 H184066 0.251 1.450 12.551 -2.0330 1.4426 0.5857 58001TIP3 H284067 0.365 1.547 12.528 -1.6788 0.2755 -3.4327 58002TIP3 OH284068 0.175 1.503 13.782 -0.2980 -0.0976 -0.8174 58002TIP3 H184069 0.262 1.466 13.766 0.2232 0.9448 -0.4714 58002TIP3 H284070 0.155 1.479 13.872 -0.6902 -0.9506 -1.1233 58003TIP3 OH284071 10.560 10.165 11.307 0.7528 0.3794 -0.0230 58003TIP3 H184072 10.484 10.107 11.302 1.0081 0.1294 -1.1351 58003TIP3 H284073 10.524 10.247 11.341 0.0062 0.2218 -0.4074 58004TIP3 OH284074 4.026 4.713 11.625 -0.3362 -0.0784 -0.0594 58004TIP3 H184075 3.946 4.742 11.581 0.5202 1.5201 -0.6163 58004TIP3 H284076 4.017 4.747 11.714 -1.3779 -2.0496 0.6730 58005TIP3 OH284077 8.700 10.163 9.176 0.0087 -0.0600 0.2910 58005TIP3 H184078 8.645 10.104 9.124 -1.4704 -0.5086 2.2522 58005TIP3 H284079 8.713 10.239 9.119 0.9658 -1.7127 -1.8383 58006TIP3 OH284080 6.994 1.637 11.300 -0.6220 0.2534 -0.4214 58006TIP3 H184081 7.023 1.692 11.374 -1.2473 -1.0847 0.8806 58006TIP3 H284082 6.915 1.680 11.268 -1.2136 0.0515 0.7076 58007TIP3 OH284083 6.023 2.892 11.478 -0.1343 -0.0395 -0.4787 58007TIP3 H184084 5.955 2.959 11.469 -0.2189 -0.0529 0.0363 58007TIP3 H284085 5.978 2.815 11.511 0.1038 -0.0894 -0.2611 58008TIP3 OH284086 5.188 9.652 12.363 -0.9619 0.2216 0.6898 58008TIP3 H184087 5.193 9.630 12.270 -0.2396 -2.8806 1.3493 58008TIP3 H284088 5.096 9.673 12.378 -1.5370 -1.3635 -0.3594 58009TIP3 OH284089 4.411 0.625 7.446 -0.3706 -0.1231 -0.2131 58009TIP3 H184090 4.487 0.673 7.480 1.7805 -1.8220 -2.3396 58009TIP3 H284091 4.384 0.673 7.368 -1.0587 0.0774 0.1389 58010TIP3 OH284092 3.178 3.505 13.367 0.2677 -0.2834 -0.5167 58010TIP3 H184093 3.098 3.453 13.373 0.3984 -0.4177 0.1877 58010TIP3 H284094 3.242 3.456 13.420 0.3387 0.6799 0.3166 58011TIP3 OH284095 2.100 6.955 10.014 -0.1376 0.0887 -0.3723 58011TIP3 H184096 2.110 7.042 9.975 1.0881 -0.8920 -2.3900 58011TIP3 H284097 2.147 6.896 9.955 -1.4045 -2.0541 0.6309 58012TIP3 OH284098 10.101 9.326 14.078 -0.3615 0.0884 -0.4269 58012TIP3 H184099 10.169 9.354 14.139 -2.2524 0.9532 1.3933 58012TIP3 H284100 10.138 9.343 13.992 1.1370 2.0171 0.5196 58013TIP3 OH284101 4.642 11.500 10.155 -0.2884 -0.1066 0.1909 58013TIP3 H184102 4.619 11.503 10.248 1.4921 -2.0453 0.7431 58013TIP3 H284103 4.690 11.582 10.139 -0.1867 0.0116 1.0868 58014TIP3 OH284104 2.635 0.259 14.061 0.4376 0.2431 -0.1529 58014TIP3 H184105 2.684 0.340 14.045 1.2043 -0.0900 0.4378 58014TIP3 H284106 2.619 0.259 14.155 -0.0420 -0.0274 -0.2291 58015TIP3 OH284107 10.184 5.275 13.339 0.5192 -0.0545 -0.3758 58015TIP3 H184108 10.109 5.314 13.383 -0.0679 -0.5159 -0.9481 58015TIP3 H284109 10.257 5.287 13.400 -0.2202 -0.4583 0.6089 58016TIP3 OH284110 11.521 7.105 15.173 0.0643 -0.6983 0.4494 58016TIP3 H184111 11.584 7.033 15.179 0.4463 -0.4852 -0.8142 58016TIP3 H284112 11.549 7.168 15.240 0.8372 -0.8663 0.2869 58017TIP3 OH284113 8.721 1.334 10.765 0.4714 0.5207 0.0269 58017TIP3 H184114 8.724 1.305 10.856 0.4468 1.3777 0.3102 58017TIP3 H284115 8.633 1.312 10.735 -0.2692 2.1436 0.8783 58018TIP3 OH284116 3.878 6.507 13.745 -0.5583 -0.6474 0.0767 58018TIP3 H184117 3.892 6.464 13.660 0.4464 0.6211 -0.4353 58018TIP3 H284118 3.848 6.595 13.722 0.6836 0.0409 1.0004 58019TIP3 OH284119 1.484 8.210 9.302 0.3484 0.1991 -0.4054 58019TIP3 H184120 1.515 8.130 9.261 2.3106 1.6647 -2.0092 58019TIP3 H284121 1.524 8.210 9.389 2.2548 0.4174 -1.2113 58020TIP3 OH284122 4.828 7.092 9.448 -0.0906 -1.0492 -0.3390 58020TIP3 H184123 4.794 7.121 9.533 0.7028 -2.0612 0.3542 58020TIP3 H284124 4.753 7.098 9.389 -0.9671 -1.4319 0.7028 58021TIP3 OH284125 8.278 7.842 14.140 0.1107 0.2836 0.0767 58021TIP3 H184126 8.301 7.910 14.204 -0.5913 1.6320 -1.0598 58021TIP3 H284127 8.191 7.866 14.109 0.3123 -0.5003 -1.1863 58022TIP3 OH284128 4.418 10.099 9.720 -0.0074 -0.3657 -0.4979 58022TIP3 H184129 4.483 10.036 9.751 -1.1163 -0.6286 1.5169 58022TIP3 H284130 4.446 10.183 9.758 1.4453 0.4442 -3.1359 58023TIP3 OH284131 3.270 8.467 10.957 0.4634 0.1522 0.0662 58023TIP3 H184132 3.335 8.442 10.891 -1.4818 0.9415 -2.2865 58023TIP3 H284133 3.264 8.391 11.015 2.1200 -0.6398 -0.7537 58024TIP3 OH284134 7.250 6.934 11.517 0.4762 -0.0188 0.4823 58024TIP3 H184135 7.308 6.885 11.459 0.0588 0.9625 -0.8328 58024TIP3 H284136 7.282 6.916 11.605 0.5932 -2.2571 0.0290 58025TIP3 OH284137 9.980 10.003 14.147 0.1607 -0.6234 0.0079 58025TIP3 H184138 9.926 10.077 14.176 -0.0504 -0.5550 -0.5561 58025TIP3 H284139 10.069 10.029 14.171 -0.0033 -0.5629 0.5853 58026TIP3 OH284140 0.030 8.273 9.573 -0.6889 -0.6204 0.7097 58026TIP3 H184141 0.056 8.226 9.652 -0.7811 -0.5985 0.7529 58026TIP3 H284142 -0.058 8.305 9.591 0.1572 1.3667 1.4860 58027TIP3 OH284143 9.992 0.983 8.631 0.3928 0.0944 0.5008 58027TIP3 H184144 10.060 0.984 8.698 0.0551 0.6365 0.8408 58027TIP3 H284145 9.919 1.030 8.670 -0.5451 -1.3005 0.5114 58028TIP3 OH284146 5.025 4.628 11.957 -0.0664 0.0577 0.8516 58028TIP3 H184147 5.084 4.689 11.913 -2.2797 0.1747 -2.2656 58028TIP3 H284148 5.063 4.541 11.940 0.8743 0.2746 1.7246 58029TIP3 OH284149 4.300 8.549 13.509 -0.2213 -0.4776 0.2928 58029TIP3 H184150 4.309 8.457 13.534 0.3125 -0.7254 -0.7484 58029TIP3 H284151 4.252 8.547 13.427 -0.4328 0.1944 0.3947 58030TIP3 OH284152 5.328 9.206 11.276 0.0373 0.6161 -0.1271 58030TIP3 H184153 5.375 9.171 11.200 0.4455 1.9114 -0.5064 58030TIP3 H284154 5.382 9.184 11.351 -1.2146 -2.2164 0.0599 58031TIP3 OH284155 11.470 4.142 14.535 0.4789 -0.3430 0.2261 58031TIP3 H184156 11.432 4.058 14.562 -1.6226 0.2463 -0.6512 58031TIP3 H284157 11.503 4.180 14.617 -0.8164 -0.9447 1.0699 58032TIP3 OH284158 10.088 0.467 14.352 -0.0329 0.3018 0.2174 58032TIP3 H184159 10.161 0.461 14.414 -0.5667 0.1293 0.8330 58032TIP3 H284160 10.010 0.452 14.405 -0.8687 4.0965 0.3626 58033TIP3 OH284161 6.238 10.345 7.928 0.3161 0.3307 0.1542 58033TIP3 H184162 6.304 10.292 7.883 -0.2738 0.4059 -0.8362 58033TIP3 H284163 6.276 10.433 7.930 0.7449 0.1342 0.6391 58034TIP3 OH284164 7.796 9.371 11.591 -0.2411 0.2481 0.1779 58034TIP3 H184165 7.812 9.409 11.504 -2.0157 3.1521 0.9902 58034TIP3 H284166 7.873 9.394 11.642 -0.6842 1.6090 0.2679 58035TIP3 OH284167 11.059 11.568 8.440 0.1382 0.3294 -0.1551 58035TIP3 H184168 11.062 11.547 8.533 -1.4224 -0.7215 -0.3123 58035TIP3 H284169 10.966 11.577 8.420 0.4757 1.0137 -1.5178 58036TIP3 OH284170 10.046 8.495 13.702 0.0472 0.7401 -0.0131 58036TIP3 H184171 10.103 8.420 13.720 0.0237 1.1566 1.9963 58036TIP3 H284172 9.973 8.485 13.763 -0.6411 1.7007 -0.6504 58037TIP3 OH284173 7.198 0.669 14.891 0.3826 -0.1692 -0.5575 58037TIP3 H184174 7.154 0.699 14.970 -1.2320 -0.8440 -1.1572 58037TIP3 H284175 7.220 0.577 14.908 0.9818 -0.0272 -0.5200 58038TIP3 OH284176 11.376 7.564 12.500 0.0872 -0.5654 -0.3896 58038TIP3 H184177 11.449 7.503 12.503 -1.7198 -2.8608 -0.3422 58038TIP3 H284178 11.317 7.534 12.568 -1.6918 0.1429 -1.5423 58039TIP3 OH284179 9.960 5.428 8.778 -0.7250 -0.2095 0.4918 58039TIP3 H184180 10.040 5.461 8.738 -0.7052 -1.5891 -0.7203 58039TIP3 H284181 9.924 5.368 8.712 -2.8408 0.4859 0.9311 58040TIP3 OH284182 6.204 3.735 7.845 0.3920 0.6177 0.0728 58040TIP3 H184183 6.225 3.660 7.900 0.6745 0.3317 -0.4173 58040TIP3 H284184 6.289 3.765 7.813 0.1598 0.1882 -0.9749 58041TIP3 OH284185 8.557 11.155 9.876 0.3625 -0.6488 0.3797 58041TIP3 H184186 8.620 11.226 9.888 -0.5683 0.0993 0.9896 58041TIP3 H284187 8.503 11.157 9.955 -0.3161 -1.3871 -0.0478 58042TIP3 OH284188 1.462 6.388 9.425 -0.2053 0.0433 0.3663 58042TIP3 H184189 1.503 6.302 9.437 -0.3961 -0.0899 0.0713 58042TIP3 H284190 1.505 6.444 9.489 -0.6803 -0.4805 1.1714 58043TIP3 OH284191 3.948 8.894 15.279 0.2193 0.0547 0.3933 58043TIP3 H184192 3.856 8.919 15.290 -1.0801 -2.7463 -2.2789 58043TIP3 H284193 3.984 8.959 15.219 -0.1194 0.9636 1.1605 58044TIP3 OH284194 0.222 5.502 8.654 0.2629 -0.3462 0.2549 58044TIP3 H184195 0.305 5.505 8.605 0.0974 -1.6575 -0.1610 58044TIP3 H284196 0.168 5.440 8.605 -1.5043 1.4878 -0.2354 58045TIP3 OH284197 8.798 9.560 12.795 -0.3718 0.1857 -0.1949 58045TIP3 H184198 8.770 9.555 12.886 1.1329 0.5482 0.3184 58045TIP3 H284199 8.757 9.485 12.753 -0.7959 -0.1943 0.8618 58046TIP3 OH284200 10.004 9.811 7.669 0.1364 -0.2955 -0.1064 58046TIP3 H184201 10.078 9.816 7.609 0.8451 -0.6544 0.7135 58046TIP3 H284202 9.999 9.897 7.709 0.6990 -0.5311 0.4981 58047TIP3 OH284203 9.297 3.496 10.929 -0.4578 -0.4845 -0.0565 58047TIP3 H184204 9.299 3.535 10.842 -1.9608 -2.5221 -1.0946 58047TIP3 H284205 9.233 3.548 10.978 0.6508 0.8842 -0.0284 58048TIP3 OH284206 8.150 5.915 12.207 0.0628 -0.2655 -0.2170 58048TIP3 H184207 8.083 5.889 12.270 1.7543 -0.4615 1.5976 58048TIP3 H284208 8.211 5.968 12.258 2.0158 -1.2492 -1.4373 58049TIP3 OH284209 8.803 3.370 11.522 0.0894 -0.5931 0.4283 58049TIP3 H184210 8.732 3.378 11.458 -1.1675 -1.0785 1.6898 58049TIP3 H284211 8.847 3.289 11.499 1.1875 0.4329 -1.2427 58050TIP3 OH284212 5.758 11.081 7.784 0.2719 -0.2156 0.2616 58050TIP3 H184213 5.712 11.130 7.716 2.3595 -0.6650 -1.5932 58050TIP3 H284214 5.688 11.038 7.833 -1.3600 0.6355 -1.1819 58051TIP3 OH284215 1.308 11.389 9.498 0.2831 0.9007 0.0104 58051TIP3 H184216 1.274 11.477 9.481 0.4945 1.0647 0.4169 58051TIP3 H284217 1.233 11.331 9.482 -0.0808 1.2267 0.4981 58052TIP3 OH284218 1.753 2.411 12.639 -0.3657 -0.6219 -0.1124 58052TIP3 H184219 1.840 2.413 12.601 -1.1392 -0.2155 -1.9894 58052TIP3 H284220 1.732 2.318 12.648 -0.4096 -0.7600 -1.3911 58053TIP3 OH284221 11.564 3.001 13.012 0.2541 -0.6319 0.1642 58053TIP3 H184222 11.504 3.068 12.977 -0.6171 -2.1918 -1.4690 58053TIP3 H284223 11.651 3.034 12.991 -0.0777 0.6831 0.7232 58054TIP3 OH284224 6.732 6.508 9.166 -0.7979 0.1795 0.2382 58054TIP3 H184225 6.804 6.476 9.113 -0.6507 0.2645 0.3862 58054TIP3 H284226 6.689 6.429 9.198 -0.8316 0.1295 0.0667 58055TIP3 OH284227 0.030 1.415 12.074 0.2792 0.2625 0.6843 58055TIP3 H184228 0.095 1.485 12.069 2.6342 -1.5763 2.6898 58055TIP3 H284229 -0.023 1.437 12.150 -1.1346 1.4203 -0.5672 58056TIP3 OH284230 1.114 2.666 13.945 -0.3463 0.3757 0.3320 58056TIP3 H184231 1.149 2.671 14.034 -1.6549 0.3333 0.8693 58056TIP3 H284232 1.144 2.747 13.903 3.6889 -1.3623 -0.5456 58057TIP3 OH284233 3.465 6.471 14.679 -0.1291 -0.2112 -0.0946 58057TIP3 H184234 3.429 6.382 14.681 0.4646 -0.4692 -0.6041 58057TIP3 H284235 3.540 6.467 14.739 1.0069 -0.5590 -1.4935 58058TIP3 OH284236 3.142 2.329 13.635 0.2539 0.1781 0.0079 58058TIP3 H184237 3.086 2.361 13.705 -1.8637 -2.8485 -0.1424 58058TIP3 H284238 3.107 2.370 13.556 1.0835 1.6637 0.3741 58059TIP3 OH284239 6.832 7.656 9.359 -0.0641 0.6405 0.3903 58059TIP3 H184240 6.859 7.743 9.388 0.7699 0.1174 1.2491 58059TIP3 H284241 6.885 7.596 9.411 -2.1669 -0.4473 1.4010 58060TIP3 OH284242 6.007 8.330 12.979 -0.2945 0.4621 0.0788 58060TIP3 H184243 6.011 8.330 12.883 -0.2847 -0.5745 0.0701 58060TIP3 H284244 5.914 8.315 12.999 -0.6804 2.6845 0.2618 58061TIP3 OH284245 6.941 3.336 10.566 -0.4899 0.1180 -0.0724 58061TIP3 H184246 6.971 3.393 10.637 -0.3622 -0.5949 0.4542 58061TIP3 H284247 7.020 3.295 10.533 -0.9171 -2.7664 2.1746 58062TIP3 OH284248 10.994 7.477 13.260 0.0587 0.1598 0.2750 58062TIP3 H184249 11.010 7.537 13.187 -0.1808 2.3984 1.9604 58062TIP3 H284250 10.899 7.463 13.259 0.1591 -0.5202 -0.3430 58063TIP3 OH284251 6.230 11.570 11.857 -0.0519 0.3728 0.2708 58063TIP3 H184252 6.242 11.489 11.808 -1.4480 0.0316 0.4636 58063TIP3 H284253 6.175 11.625 11.801 0.4746 1.0032 0.3559 58064TIP3 OH284254 6.388 1.533 11.363 0.4403 -0.2984 0.2942 58064TIP3 H184255 6.457 1.593 11.395 0.6577 0.3042 -1.2391 58064TIP3 H284256 6.408 1.521 11.271 -0.5872 -1.4332 0.2052 58065TIP3 OH284257 3.340 8.396 8.803 0.1497 0.2958 0.7297 58065TIP3 H184258 3.353 8.434 8.889 3.1308 0.8091 0.1674 58065TIP3 H284259 3.284 8.320 8.818 -0.4283 1.1013 2.8927 58066TIP3 OH284260 10.845 1.338 11.818 -0.4788 -0.3702 -0.1739 58066TIP3 H184261 10.794 1.327 11.738 0.3253 0.3400 -0.7930 58066TIP3 H284262 10.936 1.332 11.790 -0.1964 -1.1478 0.8488 58067TIP3 OH284263 7.151 5.415 13.894 0.2655 -0.3575 -0.0568 58067TIP3 H184264 7.237 5.457 13.906 0.1769 -0.4420 0.9434 58067TIP3 H284265 7.147 5.396 13.800 1.0385 0.2996 -0.2367 58068TIP3 OH284266 2.841 5.090 9.301 -0.2549 -0.6136 -0.2046 58068TIP3 H184267 2.763 5.133 9.265 -0.2495 0.5481 1.0605 58068TIP3 H284268 2.820 5.077 9.394 0.1428 -2.5049 -0.3428 58069TIP3 OH284269 3.823 9.416 12.680 -0.3836 -0.3829 -0.7016 58069TIP3 H184270 3.822 9.340 12.738 0.4466 0.8707 1.0465 58069TIP3 H284271 3.820 9.491 12.739 -3.6009 1.0303 -2.3942 58070TIP3 OH284272 5.736 5.261 8.965 0.4175 0.3670 0.2988 58070TIP3 H184273 5.790 5.189 8.997 -1.7805 -1.9006 -0.6977 58070TIP3 H284274 5.742 5.254 8.869 0.8822 2.1296 0.1744 58071TIP3 OH284275 9.819 10.916 8.592 -1.0084 -0.4569 -0.1817 58071TIP3 H184276 9.833 10.887 8.502 -0.0748 0.3404 -0.3158 58071TIP3 H284277 9.846 10.841 8.645 1.0541 -0.0321 -0.5316 58072TIP3 OH284278 9.389 10.892 13.133 -0.0887 0.5044 0.1392 58072TIP3 H184279 9.459 10.827 13.131 -0.4425 0.1244 -0.2452 58072TIP3 H284280 9.404 10.942 13.213 1.1026 0.9792 -0.3612 58073TIP3 OH284281 2.024 3.479 13.318 -0.0031 -0.0160 -0.4376 58073TIP3 H184282 2.056 3.565 13.290 -0.0166 0.4663 0.9518 58073TIP3 H284283 2.100 3.421 13.311 0.2546 0.3212 -0.4668 58074TIP3 OH284284 0.621 4.946 13.085 -0.4583 0.3192 0.2587 58074TIP3 H184285 0.704 4.991 13.098 -0.1617 0.1501 -0.9344 58074TIP3 H284286 0.644 4.868 13.033 -0.6487 -2.2738 3.6601 58075TIP3 OH284287 4.939 4.175 11.891 0.4434 -0.4285 0.3347 58075TIP3 H184288 4.871 4.150 11.828 0.3913 -1.0822 0.6383 58075TIP3 H284289 4.896 4.238 11.949 -0.0345 -1.1144 0.7513 58076TIP3 OH284290 8.918 7.986 13.171 -0.1275 0.0443 0.3182 58076TIP3 H184291 8.838 7.986 13.224 0.1600 0.5037 0.7559 58076TIP3 H284292 8.958 7.901 13.188 -0.0768 0.1574 0.7779 58077TIP3 OH284293 9.144 0.830 9.694 -0.1140 0.0584 -0.1768 58077TIP3 H184294 9.064 0.854 9.741 1.0976 1.5873 1.2109 58077TIP3 H284295 9.201 0.792 9.760 -0.1481 -2.4047 -1.4282 58078TIP3 OH284296 6.530 6.317 13.994 -0.1914 -0.0906 0.1910 58078TIP3 H184297 6.526 6.275 14.081 -1.3413 -0.1099 0.1362 58078TIP3 H284298 6.606 6.276 13.952 0.0932 -0.4304 1.0120 58079TIP3 OH284299 1.137 3.989 8.744 -0.2541 -0.1312 -0.1693 58079TIP3 H184300 1.233 3.990 8.741 -0.1478 -2.7659 0.1969 58079TIP3 H284301 1.115 3.928 8.814 -2.1202 -1.6489 -1.9110 58080TIP3 OH284302 6.579 8.116 9.481 -0.0191 -0.1052 -0.3803 58080TIP3 H184303 6.485 8.120 9.496 0.1613 -1.7677 1.7157 58080TIP3 H284304 6.593 8.033 9.437 0.6150 -0.9143 1.2637 58081TIP3 OH284305 4.875 10.557 12.729 0.2566 -0.3516 0.1057 58081TIP3 H184306 4.934 10.482 12.719 0.3008 -0.1862 -1.1358 58081TIP3 H284307 4.931 10.633 12.717 0.4186 -0.0369 2.4578 58082TIP3 OH284308 7.904 11.485 13.483 -0.2426 0.2565 -0.2880 58082TIP3 H184309 7.914 11.390 13.472 -0.6783 0.1674 0.0417 58082TIP3 H284310 7.977 11.522 13.434 0.1552 -0.2627 -0.1104 58083TIP3 OH284311 1.285 0.435 10.155 -0.0666 0.1492 -0.2250 58083TIP3 H184312 1.279 0.466 10.065 -0.7038 -0.2025 -0.3052 58083TIP3 H284313 1.196 0.440 10.189 0.5633 2.9882 1.3143 58084TIP3 OH284314 10.583 9.979 9.541 -0.6784 0.5131 0.4065 58084TIP3 H184315 10.592 10.067 9.504 2.0029 0.8030 1.5040 58084TIP3 H284316 10.573 9.993 9.635 1.4742 -0.2996 0.8266 58085TIP3 OH284317 2.937 3.902 14.344 -0.0605 0.2811 -0.3267 58085TIP3 H184318 2.845 3.884 14.363 0.1628 0.0891 0.6610 58085TIP3 H284319 2.944 3.896 14.249 -0.9967 -0.0435 -0.3842 58086TIP3 OH284320 0.902 2.431 13.001 -0.0117 -0.6127 -0.4557 58086TIP3 H184321 0.825 2.488 12.999 0.6534 0.3299 -0.2627 58086TIP3 H284322 0.867 2.342 12.999 -1.1418 -0.2161 0.5737 58087TIP3 OH284323 4.611 2.231 11.828 0.2089 0.7198 0.2673 58087TIP3 H184324 4.596 2.307 11.885 0.7607 1.4428 -0.5265 58087TIP3 H284325 4.706 2.227 11.817 0.1090 0.6503 -0.6595 58088TIP3 OH284326 10.892 0.008 12.969 0.2875 -0.5521 -0.1391 58088TIP3 H184327 10.880 0.039 12.879 1.0831 -1.0249 -0.4269 58088TIP3 H284328 10.914 0.086 13.019 0.8901 -0.4327 -0.5775 58089TIP3 OH284329 2.716 3.900 14.493 0.3499 -0.3347 -0.1519 58089TIP3 H184330 2.778 3.845 14.542 2.0281 -0.1359 -1.9152 58089TIP3 H284331 2.665 3.945 14.560 0.8239 -1.9417 1.3622 58090TIP3 OH284332 6.277 10.551 13.837 -0.3263 0.3481 -0.4362 58090TIP3 H184333 6.307 10.639 13.857 0.2357 -0.0655 0.6153 58090TIP3 H284334 6.183 10.560 13.820 -0.4684 1.0057 0.6464 58091TIP3 OH284335 5.556 5.724 9.991 0.4254 0.1223 0.2404 58091TIP3 H184336 5.489 5.682 10.045 -0.9339 0.4643 -1.1097 58091TIP3 H284337 5.624 5.657 9.981 -0.1318 -0.5620 0.9105 58092TIP3 OH284338 9.627 5.775 9.052 -0.4613 -0.2443 0.5295 58092TIP3 H184339 9.545 5.761 9.005 -0.5513 1.1099 0.2393 58092TIP3 H284340 9.693 5.729 9.000 -1.1512 -2.2014 1.3002 58093TIP3 OH284341 4.975 8.398 8.756 -0.3757 0.3926 0.1867 58093TIP3 H184342 4.955 8.490 8.738 -0.0367 0.3012 -0.7045 58093TIP3 H284343 5.063 8.385 8.722 -0.4912 -0.3083 0.1349 58094TIP3 OH284344 1.082 7.111 11.988 -1.1900 -0.4548 -0.3331 58094TIP3 H184345 1.044 7.062 11.915 -0.2883 -0.9652 -0.4800 58094TIP3 H284346 1.107 7.044 12.052 -0.5432 -0.1429 -0.2476 58095TIP3 OH284347 6.634 6.727 12.535 0.2211 -0.0542 0.4726 58095TIP3 H184348 6.642 6.700 12.444 1.3394 2.1404 -0.1566 58095TIP3 H284349 6.609 6.647 12.582 -0.2888 -1.2605 -1.7093 58096TIP3 OH284350 9.248 6.099 13.598 -0.4388 0.5287 0.0511 58096TIP3 H184351 9.282 6.084 13.510 0.1914 -0.0508 0.3830 58096TIP3 H284352 9.280 6.187 13.620 0.2463 0.2788 0.0785 58097TIP3 OH284353 11.513 11.061 15.042 0.3879 0.5884 0.2279 58097TIP3 H184354 11.446 11.129 15.027 0.5471 0.4581 -1.2520 58097TIP3 H284355 11.464 10.979 15.041 0.3910 0.5821 0.5440 58098TIP3 OH284356 3.305 4.179 9.191 -0.1981 -0.7371 -0.2170 58098TIP3 H184357 3.295 4.158 9.284 0.2258 -0.5594 -0.1258 58098TIP3 H284358 3.341 4.268 9.191 -0.1689 -0.7479 -0.5510 58099TIP3 OH284359 2.997 2.712 13.604 0.7076 0.1146 -0.2156 58099TIP3 H184360 3.023 2.632 13.560 5.3971 0.5212 1.3159 58099TIP3 H284361 2.978 2.774 13.532 2.5496 -0.7974 -1.5567 58100TIP3 OH284362 5.910 9.659 11.237 -0.0037 -0.0900 0.2445 58100TIP3 H184363 5.911 9.564 11.245 0.4767 -0.0539 0.7010 58100TIP3 H284364 5.818 9.683 11.246 -0.2321 -0.5721 -0.7055 58101TIP3 OH284365 0.512 9.235 11.036 0.0244 -0.0452 -0.3408 58101TIP3 H184366 0.442 9.196 11.089 0.3803 0.2806 0.3841 58101TIP3 H284367 0.495 9.329 11.039 1.0391 0.1407 0.6916 58102TIP3 OH284368 2.190 1.721 12.476 -0.9118 -0.2877 -0.0346 58102TIP3 H184369 2.284 1.715 12.460 -0.9575 0.3352 -0.5697 58102TIP3 H284370 2.177 1.810 12.508 -1.4917 0.0927 -1.2699 58103TIP3 OH284371 2.199 11.047 9.263 0.3995 0.6408 0.5738 58103TIP3 H184372 2.229 10.971 9.313 0.8532 1.2921 1.3087 58103TIP3 H284373 2.117 11.072 9.304 0.6289 1.0021 0.8192 58104TIP3 OH284374 9.334 7.283 13.030 -0.1611 0.2832 0.6703 58104TIP3 H184375 9.375 7.370 13.026 -2.1831 1.2639 0.2093 58104TIP3 H284376 9.326 7.257 12.938 2.2173 -1.3450 0.8371 58105TIP3 OH284377 2.457 2.082 9.719 0.1556 0.3001 0.3170 58105TIP3 H184378 2.384 2.143 9.714 0.0346 0.3496 1.9826 58105TIP3 H284379 2.452 2.031 9.638 -0.1037 2.0704 -0.8216 58106TIP3 OH284380 1.580 2.541 12.471 0.4607 0.2257 0.3800 58106TIP3 H184381 1.499 2.532 12.520 -0.8744 0.0401 -1.7376 58106TIP3 H284382 1.643 2.486 12.517 -0.6011 0.3805 2.0700 58107TIP3 OH284383 7.193 10.383 12.436 -0.5160 -0.0993 0.2399 58107TIP3 H184384 7.115 10.370 12.491 0.1120 1.2493 1.4862 58107TIP3 H284385 7.230 10.295 12.427 0.0167 -0.2266 2.9716 58108TIP3 OH284386 8.234 10.080 12.915 0.3180 0.0986 0.8263 58108TIP3 H184387 8.256 10.034 12.834 4.4138 -0.3099 1.9304 58108TIP3 H284388 8.252 10.172 12.896 -0.4651 0.2428 0.7748 58109TIP3 OH284389 10.411 8.080 13.705 0.2594 0.2351 -0.4718 58109TIP3 H184390 10.496 8.040 13.686 -0.1585 -0.7076 -0.4048 58109TIP3 H284391 10.348 8.008 13.698 -0.4345 0.7414 0.2995 58110TIP3 OH284392 2.726 4.800 13.873 0.0509 -0.2456 -0.2190 58110TIP3 H184393 2.637 4.787 13.905 0.3927 1.2175 1.4583 58110TIP3 H284394 2.777 4.730 13.914 0.2553 0.8919 1.5549 58111TIP3 OH284395 8.802 11.568 14.576 0.2330 -0.3282 -0.3191 58111TIP3 H184396 8.889 11.586 14.610 -0.2519 1.0791 0.2250 58111TIP3 H284397 8.743 11.583 14.650 -0.2488 -5.5584 0.7364 58112TIP3 OH284398 0.969 11.189 12.545 0.0872 -0.0316 0.6011 58112TIP3 H184399 0.897 11.127 12.558 -1.5432 1.7389 0.4222 58112TIP3 H284400 1.004 11.168 12.459 0.2917 -1.3567 0.9792 58113TIP3 OH284401 11.244 8.037 12.092 -0.4617 0.2784 -0.5960 58113TIP3 H184402 11.215 8.098 12.025 -0.9874 0.6686 -0.0206 58113TIP3 H284403 11.164 8.011 12.138 0.0489 1.2760 0.9363 58114TIP3 OH284404 1.148 4.289 13.918 -0.4215 -0.1342 -0.0250 58114TIP3 H184405 1.235 4.308 13.953 0.3038 1.0148 -2.3219 58114TIP3 H284406 1.089 4.344 13.970 0.5288 0.9533 -0.0622 58115TIP3 OH284407 3.986 1.913 8.335 0.5782 -0.7220 -0.4855 58115TIP3 H184408 3.942 1.983 8.288 1.6473 0.4717 0.2380 58115TIP3 H284409 3.990 1.944 8.426 0.6695 -1.9200 -0.0621 58116TIP3 OH284410 3.956 6.709 15.616 -0.5630 0.0731 0.2825 58116TIP3 H184411 3.990 6.765 15.546 -2.1937 -1.1238 -1.5797 58116TIP3 H284412 4.021 6.640 15.626 0.9824 1.6475 1.9182 58117TIP3 OH284413 5.470 8.437 7.802 0.6774 -0.2124 0.0964 58117TIP3 H184414 5.514 8.512 7.843 -0.3857 -0.1999 1.2362 58117TIP3 H284415 5.381 8.439 7.836 0.7275 -2.2201 0.4246 58118TIP3 OH284416 1.873 10.200 8.293 0.3741 0.5032 -0.2091 58118TIP3 H184417 1.938 10.189 8.361 3.3290 0.3431 -2.8359 58118TIP3 H284418 1.857 10.294 8.289 -1.5857 0.3618 2.0599 58119TIP3 OH284419 2.124 8.578 13.468 -0.5705 0.1041 0.2254 58119TIP3 H184420 2.174 8.654 13.500 1.2074 -1.4546 1.3717 58119TIP3 H284421 2.154 8.565 13.378 0.9331 -0.6197 0.8004 58120TIP3 OH284422 7.986 3.781 9.914 0.9721 0.5814 0.0475 58120TIP3 H184423 8.061 3.774 9.973 1.6048 0.3250 -0.7845 58120TIP3 H284424 7.922 3.720 9.950 0.8297 1.3691 1.2165 58121TIP3 OH284425 11.372 10.901 13.483 -0.4340 0.3738 -0.4789 58121TIP3 H184426 11.291 10.951 13.493 -0.6692 0.4407 -2.3490 58121TIP3 H284427 11.415 10.939 13.407 1.6399 0.6537 0.7531 58122TIP3 OH284428 10.506 9.753 13.433 -0.2007 0.3555 0.5475 58122TIP3 H184429 10.497 9.672 13.483 -0.1965 -0.1369 -0.2452 58122TIP3 H284430 10.416 9.786 13.425 -0.6079 -1.1138 -1.6488 58123TIP3 OH284431 7.821 10.252 8.706 0.0359 -0.0535 -0.0726 58123TIP3 H184432 7.740 10.294 8.678 0.6714 0.1796 -1.6837 58123TIP3 H284433 7.797 10.200 8.782 -1.1998 1.6166 0.7314 58124TIP3 OH284434 1.313 10.196 9.904 0.7188 -0.2624 0.1043 58124TIP3 H184435 1.268 10.278 9.882 -0.3402 -0.6865 0.6686 58124TIP3 H284436 1.346 10.210 9.993 2.0730 0.1826 -0.4319 58125TIP3 OH284437 11.316 7.375 13.429 0.2795 0.1565 0.2139 58125TIP3 H184438 11.287 7.461 13.400 -0.2270 0.2292 0.9141 58125TIP3 H284439 11.236 7.323 13.438 0.7097 -1.0496 -2.1496 58126TIP3 OH284440 6.380 0.987 11.112 -0.0723 0.0729 0.0902 58126TIP3 H184441 6.420 1.003 11.197 -1.4031 -3.0187 1.4419 58126TIP3 H284442 6.288 1.009 11.124 -0.1544 0.2895 -0.8093 58127TIP3 OH284443 6.143 3.115 12.435 0.6132 1.0202 0.0111 58127TIP3 H184444 6.220 3.101 12.380 1.0164 1.2082 0.5170 58127TIP3 H284445 6.161 3.197 12.481 0.8080 0.2987 1.2756 58128TIP3 OH284446 0.158 0.952 8.909 -0.1193 -0.2873 -0.2843 58128TIP3 H184447 0.098 0.878 8.898 -0.7568 0.3960 -1.6024 58128TIP3 H284448 0.174 0.983 8.820 1.0523 0.4543 0.1625 58129TIP3 OH284449 2.424 8.265 15.017 -0.2841 0.0577 0.2113 58129TIP3 H184450 2.425 8.272 15.113 0.4227 -0.4474 0.2517 58129TIP3 H284451 2.385 8.347 14.987 0.5478 0.7217 0.8968 58130TIP3 OH284452 0.242 11.207 11.125 0.3271 0.7585 -0.8160 58130TIP3 H184453 0.258 11.209 11.220 2.1449 1.9094 -1.0827 58130TIP3 H284454 0.219 11.297 11.104 -1.2196 0.2607 -1.3276 58131TIP3 OH284455 4.360 3.844 12.933 -0.1818 0.0153 -0.4285 58131TIP3 H184456 4.315 3.762 12.954 -1.7002 0.9874 0.2763 58131TIP3 H284457 4.445 3.836 12.977 -1.1810 -0.2682 1.5683 58132TIP3 OH284458 6.330 0.261 10.668 -0.2334 0.1415 -0.1358 58132TIP3 H184459 6.343 0.237 10.577 0.1642 0.5874 -0.2007 58132TIP3 H284460 6.397 0.327 10.685 -0.3598 0.1226 0.4532 58133TIP3 OH284461 8.597 4.963 13.509 -0.4053 0.9274 0.5113 58133TIP3 H184462 8.532 5.027 13.536 -0.7164 0.4629 0.8922 58133TIP3 H284463 8.549 4.880 13.506 -0.0928 0.7685 -0.3255 58134TIP3 OH284464 2.438 9.325 11.644 0.8197 -0.4845 0.5850 58134TIP3 H184465 2.461 9.417 11.631 0.5707 -0.3257 1.2052 58134TIP3 H284466 2.426 9.316 11.739 -0.4671 -0.8309 0.4208 58135TIP3 OH284467 4.581 9.891 8.084 -0.8901 0.1221 0.2230 58135TIP3 H184468 4.580 9.893 8.179 0.6272 -0.1118 0.2639 58135TIP3 H284469 4.674 9.882 8.061 -1.4139 -2.9030 -1.2059 58136TIP3 OH284470 10.102 1.873 14.814 -0.8496 0.5828 -0.3546 58136TIP3 H184471 10.035 1.873 14.745 -0.6683 -1.0109 -0.5831 58136TIP3 H284472 10.055 1.900 14.893 -1.1982 1.8260 -0.9580 58137TIP3 OH284473 2.882 5.682 10.750 -0.1666 0.3314 1.0462 58137TIP3 H184474 2.952 5.729 10.704 -0.5592 0.3681 0.4895 58137TIP3 H284475 2.916 5.593 10.760 -0.0278 0.3564 0.8046 58138TIP3 OH284476 2.730 11.120 11.625 0.2195 -0.2217 -0.2519 58138TIP3 H184477 2.788 11.081 11.690 0.2141 -0.7975 -0.5924 58138TIP3 H284478 2.775 11.201 11.599 1.6271 -1.3828 -1.6174 58139TIP3 OH284479 1.356 4.967 12.843 -0.2644 -0.7061 -0.2527 58139TIP3 H184480 1.302 5.045 12.830 -0.4532 -1.0171 -1.5468 58139TIP3 H284481 1.308 4.897 12.797 -0.0415 -1.5656 0.7824 58140TIP3 OH284482 0.174 3.815 10.352 -0.6040 0.0803 0.6639 58140TIP3 H184483 0.245 3.876 10.372 0.0908 -0.9617 1.4253 58140TIP3 H284484 0.172 3.754 10.425 -0.9466 -1.1396 -0.3271 58141TIP3 OH284485 9.482 10.823 8.190 0.2128 -0.1035 0.3630 58141TIP3 H184486 9.417 10.756 8.171 0.2423 -1.2949 3.7251 58141TIP3 H284487 9.565 10.788 8.156 -0.0674 -0.9818 0.5697 58142TIP3 OH284488 0.323 4.520 14.413 0.2809 -0.4245 -0.0865 58142TIP3 H184489 0.365 4.463 14.478 0.9623 -1.7465 -1.6254 58142TIP3 H284490 0.395 4.559 14.364 -0.2306 -0.3071 -0.7577 58143TIP3 OH284491 2.359 2.286 9.175 -0.2138 -0.5265 0.6187 58143TIP3 H184492 2.346 2.345 9.249 1.1380 0.3982 0.1657 58143TIP3 H284493 2.366 2.344 9.099 -2.5119 -1.4949 -0.4242 58144TIP3 OH284494 11.516 3.274 12.467 0.8033 0.0729 0.0205 58144TIP3 H184495 11.461 3.212 12.420 1.1468 0.6198 -1.1311 58144TIP3 H284496 11.590 3.290 12.409 -0.1191 2.9144 -0.5528 58145TIP3 OH284497 2.315 4.134 8.411 -0.0431 0.0094 0.2513 58145TIP3 H184498 2.238 4.097 8.455 -0.2052 1.4663 1.2413 58145TIP3 H284499 2.280 4.202 8.354 0.4624 0.2532 0.2300 58146TIP3 OH284500 11.573 10.329 15.119 -0.2200 -0.4606 0.0885 58146TIP3 H184501 11.481 10.339 15.142 -0.9351 -1.7118 -1.9583 58146TIP3 H284502 11.590 10.235 15.128 -0.1442 -0.8084 -2.6561 58147TIP3 OH284503 11.426 10.058 14.019 -0.1025 -0.1983 0.1792 58147TIP3 H184504 11.492 10.051 13.949 0.5015 1.5587 0.5333 58147TIP3 H284505 11.458 10.127 14.076 -1.6754 -0.1189 1.0263 58148TIP3 OH284506 8.494 1.643 10.107 -0.6416 -0.0803 0.3733 58148TIP3 H184507 8.496 1.573 10.172 0.4363 -0.5078 -0.1047 58148TIP3 H284508 8.531 1.605 10.028 -0.5426 0.8741 -0.0609 58149TIP3 OH284509 8.068 9.169 13.936 -0.4557 0.1959 -0.4448 58149TIP3 H184510 8.072 9.216 13.852 -0.0579 0.8396 -0.0709 58149TIP3 H284511 8.153 9.187 13.977 -0.1450 -1.1393 -0.4376 58150TIP3 OH284512 7.873 2.004 11.966 0.8124 0.5298 0.4769 58150TIP3 H184513 7.935 2.075 11.950 0.4273 1.2368 1.9282 58150TIP3 H284514 7.806 2.043 12.021 0.9993 -1.1634 1.9936 58151TIP3 OH284515 8.406 8.136 14.886 -0.5623 -0.1897 -0.0025 58151TIP3 H184516 8.420 8.230 14.879 0.5878 -0.3355 0.0510 58151TIP3 H284517 8.340 8.116 14.819 0.5379 0.3864 -1.3122 58152TIP3 OH284518 3.849 8.730 10.986 0.7845 0.4499 0.0774 58152TIP3 H184519 3.828 8.728 11.079 3.3940 1.2403 0.7777 58152TIP3 H284520 3.850 8.638 10.959 -0.0248 0.2216 0.7938 58153TIP3 OH284521 4.324 11.439 10.949 -0.3358 -0.2530 -0.4532 58153TIP3 H184522 4.285 11.450 11.036 0.4395 0.3526 -0.1753 58153TIP3 H284523 4.401 11.496 10.949 -1.3476 1.2423 -2.1680 58154TIP3 OH284524 9.200 6.114 8.409 -0.4220 0.4302 0.0414 58154TIP3 H184525 9.289 6.085 8.392 -0.3034 -1.5387 3.1626 58154TIP3 H284526 9.144 6.044 8.376 -0.6362 0.5159 0.2135 58155TIP3 OH284527 4.332 10.129 8.975 0.0272 0.2418 -0.5168 58155TIP3 H184528 4.239 10.147 8.989 0.0805 -0.0770 0.3541 58155TIP3 H284529 4.367 10.208 8.936 -1.0514 -0.4454 -3.0252 58156TIP3 OH284530 3.469 11.496 8.192 -0.3585 0.2821 0.2171 58156TIP3 H184531 3.452 11.498 8.098 -1.8220 0.1720 0.4513 58156TIP3 H284532 3.405 11.557 8.229 -0.1037 -0.0215 1.1727 58157TIP3 OH284533 2.842 0.856 13.728 0.1869 0.1034 0.1368 58157TIP3 H184534 2.851 0.797 13.652 -0.1739 -0.8010 0.7786 58157TIP3 H284535 2.828 0.943 13.689 -0.3558 -0.3989 -0.8469 58158TIP3 OH284536 10.196 5.803 12.707 -0.0341 -0.2367 0.4614 58158TIP3 H184537 10.253 5.731 12.734 0.8117 -0.4711 -1.7644 58158TIP3 H284538 10.230 5.829 12.621 -2.7136 0.2298 -0.5379 58159TIP3 OH284539 4.984 8.256 13.105 -0.9116 0.0053 -0.0988 58159TIP3 H184540 5.050 8.294 13.048 1.3457 1.4351 3.1524 58159TIP3 H284541 4.940 8.331 13.145 -1.3757 -0.8725 1.1243 58160TIP3 OH284542 0.409 10.521 11.714 0.1260 -0.1425 -0.0463 58160TIP3 H184543 0.486 10.577 11.704 -1.2219 2.9039 3.8715 58160TIP3 H284544 0.438 10.449 11.770 -0.0041 1.9654 2.9825 58161TIP3 OH284545 9.029 5.287 14.906 -0.3792 -0.4181 0.4782 58161TIP3 H184546 9.061 5.336 14.830 -2.0725 -2.0980 -1.4460 58161TIP3 H284547 8.990 5.208 14.869 -1.2112 -1.3767 3.1388 58162TIP3 OH284548 10.744 3.769 13.825 -0.5238 0.0656 0.1300 58162TIP3 H184549 10.702 3.692 13.861 -0.2624 0.4270 1.2448 58162TIP3 H284550 10.834 3.742 13.807 -0.3811 0.1631 0.6994 58163TIP3 OH284551 6.772 1.634 10.715 0.3556 -0.5202 0.5117 58163TIP3 H184552 6.789 1.626 10.622 -1.7844 0.7643 -0.0558 58163TIP3 H284553 6.844 1.688 10.748 0.2046 0.5022 -0.7574 58164TIP3 OH284554 8.556 8.199 15.442 0.6219 0.2805 0.1081 58164TIP3 H184555 8.631 8.156 15.401 1.2459 0.1837 1.2962 58164TIP3 H284556 8.583 8.212 15.533 -1.2617 -0.8239 0.8785 58165TIP3 OH284557 9.878 10.514 13.054 0.1307 0.2184 -0.0281 58165TIP3 H184558 9.917 10.534 13.140 -0.9658 1.4496 0.2194 58165TIP3 H284559 9.815 10.445 13.072 0.1254 0.2580 0.1076 58166TIP3 OH284560 4.876 8.505 12.749 0.4832 -0.3976 -0.3676 58166TIP3 H184561 4.899 8.594 12.722 2.9576 -0.8671 -0.0363 58166TIP3 H284562 4.834 8.516 12.834 -0.8838 0.5573 -1.1331 58167TIP3 OH284563 6.344 8.313 10.604 0.3532 0.3520 -0.3941 58167TIP3 H184564 6.250 8.326 10.591 0.3570 -0.3128 -1.2398 58167TIP3 H284565 6.357 8.219 10.591 1.2019 0.5091 -0.7882 58168TIP3 OH284566 11.611 0.384 11.185 0.1758 0.5955 0.1807 58168TIP3 H184567 11.577 0.331 11.113 -0.6919 -1.9869 2.3002 58168TIP3 H284568 11.540 0.444 11.207 0.8736 2.2153 -1.7555 58169TIP3 OH284569 11.034 0.444 11.314 0.1210 -0.2886 -0.1745 58169TIP3 H184570 10.970 0.439 11.386 -0.1378 -0.6316 -0.4260 58169TIP3 H284571 11.102 0.380 11.338 0.1900 -0.1829 -0.0861 58170TIP3 OH284572 4.075 3.525 9.956 0.5559 -0.0145 0.0284 58170TIP3 H184573 4.078 3.573 10.038 -0.3501 -0.4225 0.3126 58170TIP3 H284574 4.011 3.572 9.902 -0.2999 -0.8382 0.2902 58171TIP3 OH284575 0.513 9.171 7.994 0.0220 0.1403 0.5195 58171TIP3 H184576 0.585 9.146 8.052 0.2689 -1.6096 -0.4977 58171TIP3 H284577 0.553 9.235 7.935 0.9892 -1.3237 -0.4831 58172TIP3 OH284578 0.077 9.894 14.370 0.0319 -0.3858 -0.1926 58172TIP3 H184579 0.111 9.897 14.459 0.9591 -0.6343 -0.5282 58172TIP3 H284580 0.135 9.952 14.320 0.3619 -1.3081 -0.9046 58173TIP3 OH284581 1.879 6.714 10.937 0.4215 0.4172 0.1462 58173TIP3 H184582 1.837 6.692 11.019 1.1868 0.7097 0.6287 58173TIP3 H284583 1.832 6.791 10.905 -0.1507 0.0476 0.0865 58174TIP3 OH284584 2.604 8.367 14.321 0.1422 -0.4636 0.3429 58174TIP3 H184585 2.526 8.313 14.334 0.5196 -1.1939 -0.2919 58174TIP3 H284586 2.643 8.373 14.408 -0.2947 -0.6206 0.5532 58175TIP3 OH284587 4.867 9.026 14.021 -0.0288 -0.3798 0.8642 58175TIP3 H184588 4.906 9.072 13.947 1.4787 0.1783 1.9658 58175TIP3 H284589 4.842 9.095 14.083 -1.1484 -0.8474 0.9661 58176TIP3 OH284590 5.335 0.446 8.021 -1.0657 -0.1553 -0.2479 58176TIP3 H184591 5.295 0.463 8.107 -2.7243 -0.9437 -0.8216 58176TIP3 H284592 5.371 0.531 7.994 -2.6058 0.6752 0.2054 58177TIP3 OH284593 2.231 11.200 12.321 -0.2516 -0.2795 -0.1546 58177TIP3 H184594 2.201 11.234 12.237 -0.0493 -2.2686 -1.0856 58177TIP3 H284595 2.318 11.163 12.302 0.1025 -0.1503 1.0990 58178TIP3 OH284596 1.315 6.521 8.192 -0.0060 -0.7370 -0.2942 58178TIP3 H184597 1.230 6.477 8.179 -0.4542 0.5940 -2.4410 58178TIP3 H284598 1.350 6.531 8.103 0.9052 1.5798 0.2615 58179TIP3 OH284599 10.277 0.351 9.140 0.3293 0.1391 0.1957 58179TIP3 H184600 10.258 0.443 9.126 -0.3240 0.1537 1.1200 58179TIP3 H284601 10.193 0.307 9.129 0.5656 -0.3042 0.1354 58180TIP3 OH284602 1.619 9.610 11.601 -0.0374 -0.6869 0.9377 58180TIP3 H184603 1.704 9.603 11.645 -0.2848 -0.8404 1.4021 58180TIP3 H284604 1.632 9.674 11.532 0.2848 -0.2255 1.4203 58181TIP3 OH284605 4.621 4.143 10.009 0.2605 -0.1084 0.0685 58181TIP3 H184606 4.556 4.104 9.951 -0.9802 -0.0856 1.3904 58181TIP3 H284607 4.654 4.219 9.960 0.2605 -0.8543 -1.1430 58182TIP3 OH284608 11.267 5.386 11.264 -0.5611 0.4356 -0.0690 58182TIP3 H184609 11.322 5.457 11.231 0.2099 -1.2393 -2.7111 58182TIP3 H284610 11.326 5.311 11.268 -1.6779 -0.4012 1.3488 58183TIP3 OH284611 5.897 11.369 9.129 0.1316 0.1186 -0.2805 58183TIP3 H184612 5.807 11.337 9.131 0.2742 -0.3862 -1.2986 58183TIP3 H284613 5.888 11.464 9.125 -0.4522 0.0371 -2.6582 58184TIP3 OH284614 1.135 3.934 14.535 -0.3151 -0.7041 0.1130 58184TIP3 H184615 1.059 3.983 14.567 -0.1774 -0.4586 0.0712 58184TIP3 H284616 1.123 3.846 14.570 0.9943 0.0839 2.8981 58185TIP3 OH284617 1.219 3.753 11.149 0.6145 -0.3269 0.6990 58185TIP3 H184618 1.181 3.809 11.082 -0.0644 -0.3587 1.0448 58185TIP3 H284619 1.163 3.767 11.226 -0.7267 -2.8740 0.2656 58186TIP3 OH284620 8.456 2.780 13.363 -0.3343 -0.1375 0.2344 58186TIP3 H184621 8.379 2.729 13.387 0.0152 -0.4832 0.6592 58186TIP3 H284622 8.458 2.853 13.425 -0.3505 -0.1003 0.1906 58187TIP3 OH284623 11.233 0.471 12.580 0.2190 0.6941 -0.8729 58187TIP3 H184624 11.220 0.386 12.539 0.6426 0.1692 0.0457 58187TIP3 H284625 11.180 0.531 12.528 -0.5380 -0.2229 -1.1879 58188TIP3 OH284626 0.178 11.127 10.395 0.4030 -0.3565 0.2219 58188TIP3 H184627 0.174 11.199 10.332 0.7115 -0.8318 -0.3596 58188TIP3 H284628 0.260 11.082 10.375 -0.0751 -1.2350 0.1399 58189TIP3 OH284629 2.693 3.926 14.924 0.3708 -0.1044 -0.4852 58189TIP3 H184630 2.599 3.930 14.909 0.4615 0.7248 -0.8889 58189TIP3 H284631 2.732 3.926 14.836 0.8185 2.1240 -0.3377 58190TIP3 OH284632 1.411 -0.028 14.632 -0.3133 -0.0007 -0.0292 58190TIP3 H184633 1.421 0.064 14.607 -0.7715 0.0026 -0.2106 58190TIP3 H284634 1.324 -0.033 14.672 -0.3492 -0.3796 -0.1480 58191TIP3 OH284635 7.052 7.581 8.764 -0.1501 -0.4701 -0.5306 58191TIP3 H184636 7.064 7.672 8.737 -0.3882 -0.2452 0.1099 58191TIP3 H284637 7.140 7.543 8.762 -0.0311 -0.1860 -0.6492 58192TIP3 OH284638 5.484 1.685 13.157 0.4005 -0.3028 -0.0396 58192TIP3 H184639 5.465 1.746 13.086 2.1885 0.3911 0.0419 58192TIP3 H284640 5.578 1.671 13.153 0.6273 0.0598 2.4400 58193TIP3 OH284641 3.042 10.629 13.605 0.4400 -0.7338 0.5586 58193TIP3 H184642 3.138 10.632 13.606 0.4408 1.4341 1.7732 58193TIP3 H284643 3.017 10.646 13.696 -1.1029 -0.8098 0.1759 58194TIP3 OH284644 10.296 4.737 9.369 -0.4005 -0.1935 0.2328 58194TIP3 H184645 10.313 4.721 9.462 0.9748 -2.3811 -0.3228 58194TIP3 H284646 10.204 4.716 9.357 -0.7535 0.7465 1.2113 58195TIP3 OH284647 1.010 6.906 10.444 -0.0387 -0.5767 -0.0462 58195TIP3 H184648 0.944 6.891 10.513 -2.8058 -0.6746 -2.4976 58195TIP3 H284649 1.029 7.000 10.450 0.1638 -0.6682 1.1166 58196TIP3 OH284650 10.370 9.559 7.688 0.1834 -0.3719 -0.4582 58196TIP3 H184651 10.324 9.628 7.736 1.7706 -0.6165 1.5839 58196TIP3 H284652 10.339 9.568 7.598 -4.1476 -0.8050 0.7320 58197TIP3 OH284653 3.603 8.604 11.908 0.7338 -0.1853 -0.2176 58197TIP3 H184654 3.590 8.582 12.000 0.6972 1.1068 0.0992 58197TIP3 H284655 3.533 8.667 11.888 0.3443 -0.9290 -1.3160 58198TIP3 OH284656 3.302 10.339 12.031 -0.5288 -0.0759 -0.0148 58198TIP3 H184657 3.208 10.323 12.019 -0.7549 1.2331 -0.1002 58198TIP3 H284658 3.343 10.298 11.955 -1.3115 1.7838 -1.5158 58199TIP3 OH284659 2.541 11.475 11.758 0.9028 0.0216 -0.0292 58199TIP3 H184660 2.534 11.567 11.784 -0.1826 0.2045 -0.8887 58199TIP3 H284661 2.631 11.465 11.726 1.0989 0.7165 0.2941 58200TIP3 OH284662 7.237 5.687 8.937 0.6410 0.3858 -0.9388 58200TIP3 H184663 7.281 5.607 8.965 1.8268 1.3796 0.1866 58200TIP3 H284664 7.174 5.658 8.872 1.2939 -1.4102 -0.8358 58201TIP3 OH284665 2.524 8.306 13.460 0.7353 -0.5414 -0.6764 58201TIP3 H184666 2.582 8.371 13.499 -0.0595 -0.1735 -0.0682 58201TIP3 H284667 2.581 8.233 13.437 1.3850 -0.3225 0.1917 58202TIP3 OH284668 10.844 1.605 13.623 -0.4759 0.4581 1.0014 58202TIP3 H184669 10.787 1.625 13.697 0.4911 -0.4545 2.0455 58202TIP3 H284670 10.911 1.547 13.660 -0.4181 -0.6861 -0.7771 58203TIP3 OH284671 5.174 0.273 12.690 -0.1576 0.3556 -0.8502 58203TIP3 H184672 5.240 0.209 12.714 -0.1510 0.4689 -0.5586 58203TIP3 H284673 5.105 0.222 12.647 0.0435 0.2157 -1.0066 58204TIP3 OH284674 6.362 2.841 12.045 -0.0680 0.0372 -0.2252 58204TIP3 H184675 6.314 2.803 11.972 1.5055 -0.6910 -0.9372 58204TIP3 H284676 6.393 2.925 12.012 -3.0050 1.8008 1.1337 58205TIP3 OH284677 7.415 6.601 11.591 0.1577 -0.5047 0.1232 58205TIP3 H184678 7.442 6.657 11.519 -0.1614 1.1132 1.2011 58205TIP3 H284679 7.463 6.519 11.578 1.1866 0.2653 -1.1040 58206TIP3 OH284680 6.425 7.585 10.127 0.2329 0.2447 -0.1382 58206TIP3 H184681 6.446 7.630 10.209 0.2237 -0.6281 0.3679 58206TIP3 H284682 6.430 7.492 10.150 -2.6541 -0.0481 -0.3492 58207TIP3 OH284683 8.954 11.339 12.046 0.0570 -0.4151 0.3772 58207TIP3 H184684 8.861 11.361 12.040 -0.0395 -0.9716 -0.3509 58207TIP3 H284685 8.956 11.244 12.032 0.7823 -0.3283 -0.1311 58208TIP3 OH284686 2.424 4.590 13.160 0.2784 -0.2169 0.0475 58208TIP3 H184687 2.433 4.502 13.123 1.1738 -1.2064 2.4148 58208TIP3 H284688 2.491 4.642 13.115 1.5417 -1.4343 0.4559 58209TIP3 OH284689 10.600 5.780 11.430 -0.7389 0.7413 -0.2169 58209TIP3 H184690 10.586 5.727 11.509 0.9693 0.4455 -0.0772 58209TIP3 H284691 10.522 5.764 11.377 -1.6183 0.4200 1.1053 58210TIP3 OH284692 2.652 3.376 10.243 0.6620 0.1455 -0.2583 58210TIP3 H184693 2.598 3.445 10.204 -1.0963 0.3937 2.3126 58210TIP3 H284694 2.624 3.296 10.198 -1.3634 0.3928 0.4497 58211TIP3 OH284695 7.246 4.648 13.300 0.6200 -0.3784 0.1162 58211TIP3 H184696 7.310 4.681 13.362 -1.4606 1.9282 1.2104 58211TIP3 H284697 7.170 4.624 13.353 0.0708 -1.9049 -1.2298 58212TIP3 OH284698 10.676 6.085 12.657 0.1337 -0.1540 0.2029 58212TIP3 H184699 10.764 6.061 12.629 -0.3649 -0.7596 -0.8994 58212TIP3 H284700 10.639 6.004 12.693 -0.5964 -0.3741 -1.0029 58213TIP3 OH284701 0.555 10.308 13.226 0.1187 -0.5267 -0.7775 58213TIP3 H184702 0.590 10.349 13.146 2.2658 0.6626 0.6796 58213TIP3 H284703 0.625 10.249 13.255 -0.1675 -0.1118 0.8243 58214TIP3 OH284704 2.261 2.171 12.102 -0.0099 -0.0725 -0.5001 58214TIP3 H184705 2.352 2.191 12.123 -0.2314 -0.3094 0.7586 58214TIP3 H284706 2.217 2.256 12.103 -0.3314 -0.2135 1.7094 58215TIP3 OH284707 11.080 5.685 10.132 0.4629 0.0651 -0.4615 58215TIP3 H184708 11.006 5.745 10.144 0.6014 0.0954 0.3029 58215TIP3 H284709 11.041 5.598 10.139 0.6442 0.0823 0.9756 58216TIP3 OH284710 5.171 1.486 13.161 0.2284 -0.1499 0.7359 58216TIP3 H184711 5.093 1.485 13.106 -0.1706 1.3233 1.2349 58216TIP3 H284712 5.239 1.446 13.107 -0.4688 0.0693 -0.3282 58217TIP3 OH284713 1.263 0.065 12.470 -0.0459 0.1971 0.1494 58217TIP3 H184714 1.353 0.071 12.438 0.1127 -0.0163 0.5521 58217TIP3 H284715 1.219 0.007 12.408 -0.1566 1.0587 -0.5978 58218TIP3 OH284716 10.700 4.685 11.579 0.0604 -0.1595 0.0655 58218TIP3 H184717 10.749 4.731 11.647 2.8840 -2.5048 -0.1757 58218TIP3 H284718 10.737 4.716 11.497 -0.5943 -0.2183 -0.2653 58219TIP3 OH284719 4.558 8.141 10.675 0.0292 -0.3687 0.3180 58219TIP3 H184720 4.611 8.219 10.692 -0.0925 -0.5279 1.5425 58219TIP3 H284721 4.592 8.075 10.735 -0.3943 -1.0208 -0.1428 58220TIP3 OH284722 6.297 9.838 10.397 0.3252 -0.1175 0.0995 58220TIP3 H184723 6.219 9.891 10.380 0.6679 0.7730 1.2179 58220TIP3 H284724 6.370 9.898 10.387 0.7868 -0.6097 0.4626 58221TIP3 OH284725 4.392 9.311 13.534 -0.4952 0.0104 -0.2192 58221TIP3 H184726 4.429 9.395 13.508 1.4822 -1.2283 -1.6808 58221TIP3 H284727 4.407 9.306 13.629 -0.7415 1.3066 -0.0910 58222TIP3 OH284728 3.527 8.459 12.534 -0.2458 -1.1103 0.2874 58222TIP3 H184729 3.438 8.451 12.568 -0.8334 1.6371 -0.3778 58222TIP3 H284730 3.519 8.432 12.442 -0.4746 -0.5281 0.1340 58223TIP3 OH284731 7.830 6.911 13.751 0.3225 -0.3063 -0.0996 58223TIP3 H184732 7.739 6.888 13.772 0.6616 0.2846 2.2927 58223TIP3 H284733 7.865 6.832 13.710 -2.1037 0.5015 -4.4051 58224TIP3 OH284734 2.595 4.548 8.765 0.4397 -0.4451 -0.0702 58224TIP3 H184735 2.627 4.509 8.846 -0.3873 -0.2839 0.3451 58224TIP3 H284736 2.542 4.480 8.724 0.0170 -0.1870 0.0382 58225TIP3 OH284737 8.057 11.298 8.971 -0.3221 0.4433 -0.2988 58225TIP3 H184738 8.049 11.250 9.053 0.8453 2.2237 0.9128 58225TIP3 H284739 7.967 11.310 8.941 -0.8123 0.3075 1.0457 58226TIP3 OH284740 9.405 5.318 10.207 -0.3239 -0.7906 0.8326 58226TIP3 H184741 9.323 5.336 10.252 -0.3471 -0.4875 0.6746 58226TIP3 H284742 9.425 5.400 10.161 1.0596 -0.1649 2.4328 58227TIP3 OH284743 5.312 9.157 10.689 0.1481 0.0413 -0.0830 58227TIP3 H184744 5.386 9.097 10.680 -1.5706 -1.9822 -1.6479 58227TIP3 H284745 5.293 9.186 10.599 -2.0909 -0.9920 0.0008 58228TIP3 OH284746 0.383 2.300 13.153 0.1812 0.5606 -0.1836 58228TIP3 H184747 0.419 2.222 13.196 -0.1641 0.3200 -0.3285 58228TIP3 H284748 0.318 2.265 13.092 1.8303 0.7333 -2.1599 58229TIP3 OH284749 2.418 0.283 13.878 0.1447 0.5604 0.5781 58229TIP3 H184750 2.428 0.267 13.972 0.1724 1.5176 0.7486 58229TIP3 H284751 2.374 0.368 13.872 1.0555 1.0006 -0.2764 58230TIP3 OH284752 2.768 3.114 13.553 -0.6397 0.4337 0.6283 58230TIP3 H184753 2.764 3.019 13.566 -1.3275 0.2699 -0.5923 58230TIP3 H284754 2.768 3.151 13.641 1.1679 -0.7332 1.1864 58231TIP3 OH284755 10.378 11.283 12.763 -0.1551 1.0217 -0.3865 58231TIP3 H184756 10.391 11.202 12.813 0.1950 1.2345 -0.1295 58231TIP3 H284757 10.391 11.257 12.672 -0.2019 0.7558 -0.3182 58232TIP3 OH284758 4.578 7.375 13.832 0.2896 0.0677 0.1706 58232TIP3 H184759 4.641 7.394 13.902 -0.3358 0.8364 0.5384 58232TIP3 H284760 4.627 7.322 13.769 0.7934 -0.8675 1.3090 58233TIP3 OH284761 7.085 4.160 14.055 -0.3890 0.3009 0.0459 58233TIP3 H184762 7.148 4.231 14.063 1.0271 -0.9615 0.7657 58233TIP3 H284763 7.031 4.183 13.980 0.3200 1.8939 -0.0020 58234TIP3 OH284764 6.945 1.153 14.459 0.3160 0.4419 -0.1801 58234TIP3 H184765 6.850 1.150 14.471 0.3959 3.2554 2.1368 58234TIP3 H284766 6.980 1.106 14.535 0.7771 1.2768 0.1250 58235TIP3 OH284767 10.829 0.728 11.346 -0.1626 0.7257 -0.1529 58235TIP3 H184768 10.775 0.805 11.329 -2.1891 0.2466 3.2717 58235TIP3 H284769 10.831 0.720 11.441 0.5050 -3.0972 -0.3314 58236TIP3 OH284770 1.972 0.556 10.698 -0.1755 -0.0474 -0.3418 58236TIP3 H184771 1.918 0.489 10.738 0.4121 -0.8632 -0.8895 58236TIP3 H284772 1.958 0.634 10.752 0.9621 -1.2206 1.7424 58237TIP3 OH284773 2.245 9.750 14.259 0.2763 -0.8617 -0.0349 58237TIP3 H184774 2.266 9.814 14.191 1.7930 -1.1575 0.1074 58237TIP3 H284775 2.163 9.782 14.297 0.3188 0.2780 -0.8237 58238TIP3 OH284776 5.999 2.977 14.376 0.6351 -0.5788 -0.7614 58238TIP3 H184777 6.027 2.899 14.329 0.8638 0.0747 -1.7389 58238TIP3 H284778 6.075 3.035 14.374 0.6177 -0.4996 0.3446 58239TIP3 OH284779 8.842 6.752 12.469 -0.6941 -0.3524 -0.4430 58239TIP3 H184780 8.883 6.689 12.527 -0.2783 -0.7702 -1.1824 58239TIP3 H284781 8.914 6.791 12.420 -1.1280 -0.9497 -1.6152 58240TIP3 OH284782 4.958 1.009 13.918 -0.5759 0.4124 0.0375 58240TIP3 H184783 4.953 0.930 13.865 0.1034 0.7286 -0.5093 58240TIP3 H284784 4.867 1.030 13.940 -0.6939 -2.0050 2.4411 58241TIP3 OH284785 8.348 0.320 12.201 0.4295 0.3969 -0.3112 58241TIP3 H184786 8.341 0.264 12.124 1.2236 -0.4472 0.2097 58241TIP3 H284787 8.278 0.384 12.191 -0.7996 -0.9597 -0.7136 58242TIP3 OH284788 4.701 9.252 10.152 -0.1896 -0.3844 0.2321 58242TIP3 H184789 4.646 9.178 10.177 0.1187 -0.2077 1.5010 58242TIP3 H284790 4.780 9.242 10.205 -0.8289 1.7411 1.7488 58243TIP3 OH284791 0.709 1.584 10.297 -0.5914 -0.2979 0.3157 58243TIP3 H184792 0.698 1.520 10.227 -2.3860 0.2833 0.0300 58243TIP3 H284793 0.749 1.660 10.254 -0.2329 -0.5115 0.2650 58244TIP3 OH284794 5.491 5.527 10.568 0.7084 0.1335 0.2050 58244TIP3 H184795 5.452 5.457 10.622 -1.5989 1.4989 0.4297 58244TIP3 H284796 5.508 5.598 10.630 0.7486 0.6584 -0.4008 58245TIP3 OH284797 1.340 10.809 12.905 0.4533 -0.2009 -0.6697 58245TIP3 H184798 1.409 10.759 12.948 1.0861 -0.5533 -2.0314 58245TIP3 H284799 1.344 10.895 12.946 2.2302 0.0250 -1.2258 58246TIP3 OH284800 11.508 1.564 14.322 0.1240 0.3388 0.3736 58246TIP3 H184801 11.503 1.641 14.378 -1.4411 0.8197 -0.3636 58246TIP3 H284802 11.569 1.506 14.366 -1.4231 0.4691 2.8528 58247TIP3 OH284803 10.955 6.388 13.820 0.1397 0.6540 -0.2860 58247TIP3 H184804 10.942 6.294 13.832 1.7583 0.3975 -0.4129 58247TIP3 H284805 10.866 6.424 13.820 -0.4703 -0.7666 0.5290 58248TIP3 OH284806 11.005 2.591 10.375 0.1940 -0.6480 0.3491 58248TIP3 H184807 10.991 2.498 10.396 -1.3306 -0.7513 -0.9209 58248TIP3 H284808 10.997 2.595 10.280 1.9116 0.5647 0.2116 58249TIP3 OH284809 1.758 7.733 10.970 0.5982 0.1299 0.5956 58249TIP3 H184810 1.761 7.706 10.878 -0.0195 0.0089 0.6102 58249TIP3 H284811 1.849 7.756 10.990 0.2522 3.4346 -1.0025 58250TIP3 OH284812 6.031 10.996 11.046 0.4945 -0.1394 -0.5682 58250TIP3 H184813 6.011 10.906 11.019 -0.7007 -0.4654 1.2133 58250TIP3 H284814 5.949 11.043 11.031 0.8682 0.4674 -0.7110 58251TIP3 OH284815 0.272 9.555 10.377 0.4512 -0.1107 0.3736 58251TIP3 H184816 0.196 9.548 10.320 0.0866 1.1846 0.6788 58251TIP3 H284817 0.237 9.585 10.460 1.3030 0.6286 0.4774 58252TIP3 OH284818 9.378 3.608 8.339 -0.9255 -0.5403 -0.4387 58252TIP3 H184819 9.369 3.531 8.396 -1.0910 -0.6937 -0.6707 58252TIP3 H284820 9.470 3.633 8.348 -1.0885 -0.2070 0.3499 58253TIP3 OH284821 1.799 7.297 13.089 0.3288 0.2596 -0.6317 58253TIP3 H184822 1.745 7.374 13.071 1.8757 1.3974 -0.5679 58253TIP3 H284823 1.861 7.326 13.156 0.7253 -1.1431 -0.3705 58254TIP3 OH284824 2.440 2.359 14.095 0.7833 0.3058 -0.2752 58254TIP3 H184825 2.528 2.329 14.118 0.1187 -1.2772 0.3339 58254TIP3 H284826 2.452 2.410 14.015 2.1922 -0.3205 -0.4967 58255TIP3 OH284827 3.822 8.485 14.219 0.0727 0.5192 0.0121 58255TIP3 H184828 3.888 8.542 14.179 1.7100 -1.0409 0.2996 58255TIP3 H284829 3.768 8.455 14.145 -0.6576 2.1872 -0.1655 58256TIP3 OH284830 8.889 6.274 12.571 -0.1325 0.1259 0.2544 58256TIP3 H184831 8.858 6.362 12.591 -1.3438 0.1481 -1.5221 58256TIP3 H284832 8.981 6.285 12.547 -0.5105 1.0557 -0.8288 58257TIP3 OH284833 10.597 3.057 14.774 0.2221 -0.0750 -0.4385 58257TIP3 H184834 10.657 3.053 14.847 0.0368 -1.8924 -0.3303 58257TIP3 H284835 10.511 3.068 14.814 0.3886 2.3193 -0.5834 58258TIP3 OH284836 7.450 4.572 9.922 0.5619 -0.9444 0.3168 58258TIP3 H184837 7.440 4.636 9.992 3.5354 -0.8891 0.8030 58258TIP3 H284838 7.484 4.623 9.848 2.0489 -1.7577 0.4103 58259TIP3 OH284839 3.958 1.867 13.001 0.1706 0.4037 -0.2051 58259TIP3 H184840 3.940 1.921 13.078 0.7317 -0.6873 0.7098 58259TIP3 H284841 3.896 1.795 13.005 -0.1766 0.6310 -1.0997 58260TIP3 OH284842 5.744 5.245 11.243 -0.3551 -0.4153 0.2087 58260TIP3 H184843 5.794 5.293 11.178 0.3615 3.5508 3.2249 58260TIP3 H284844 5.803 5.236 11.318 -1.9807 -2.0820 1.4055 58261TIP3 OH284845 4.517 2.949 15.446 -0.5637 -0.0669 -0.3436 58261TIP3 H184846 4.522 3.012 15.518 -0.9819 0.6294 -0.9083 58261TIP3 H284847 4.515 3.003 15.367 -1.2646 -0.7705 -0.8245 58262TIP3 OH284848 10.578 11.045 13.947 0.1864 0.0358 -0.1468 58262TIP3 H184849 10.507 10.984 13.926 0.3525 -0.4020 0.5321 58262TIP3 H284850 10.535 11.118 13.991 -0.0792 0.6570 -1.3969 58263TIP3 OH284851 2.806 0.178 14.372 0.1424 -0.3703 -0.2458 58263TIP3 H184852 2.842 0.171 14.284 -2.8440 0.3078 -1.6273 58263TIP3 H284853 2.788 0.087 14.398 -1.6299 -0.4507 -1.5922 58264TIP3 OH284854 0.996 3.491 12.117 -0.0058 -0.6876 0.1482 58264TIP3 H184855 0.972 3.429 12.186 -2.4640 -0.5590 -0.5284 58264TIP3 H284856 1.045 3.560 12.163 -0.8964 -0.9961 1.6240 58265TIP3 OH284857 10.953 1.731 12.719 0.5266 0.6502 0.1589 58265TIP3 H184858 10.964 1.780 12.800 -2.5885 -0.9895 1.7586 58265TIP3 H284859 10.992 1.645 12.737 1.5592 0.8967 -0.8203 58266TIP3 OH284860 8.111 10.291 13.883 -1.0201 -0.1952 -0.0747 58266TIP3 H184861 8.160 10.370 13.904 0.8229 -1.2709 -0.0997 58266TIP3 H284862 8.119 10.283 13.788 -0.9131 -0.5833 -0.0345 58267TIP3 OH284863 11.308 6.734 12.169 0.1911 0.4586 0.4873 58267TIP3 H184864 11.402 6.716 12.161 0.2364 1.2704 -1.4146 58267TIP3 H284865 11.299 6.826 12.144 -1.1318 0.3310 0.4108 58268TIP3 OH284866 5.341 7.639 11.034 0.2024 -0.6171 0.0155 58268TIP3 H184867 5.281 7.578 11.076 1.0662 -1.3661 0.1945 58268TIP3 H284868 5.392 7.585 10.973 0.1660 0.1458 -0.7171 58269TIP3 OH284869 7.457 8.062 13.958 -1.2028 0.2934 0.1312 58269TIP3 H184870 7.514 8.024 13.891 -0.7156 0.3000 0.5369 58269TIP3 H284871 7.511 8.128 14.001 -1.7736 0.8633 -0.0039 58270TIP3 OH284872 4.157 4.568 14.837 0.1363 -0.4554 0.2851 58270TIP3 H184873 4.176 4.660 14.856 0.6934 -0.0883 -1.8021 58270TIP3 H284874 4.064 4.566 14.815 -0.1496 -0.6253 1.4224 58271TIP3 OH284875 0.605 11.427 14.238 0.0430 -0.1285 0.1056 58271TIP3 H184876 0.518 11.442 14.276 -0.7036 -0.3641 -1.4275 58271TIP3 H284877 0.632 11.512 14.204 -0.2428 -0.3358 -0.6771 58272TIP3 OH284878 2.896 9.729 13.119 0.3634 0.1357 0.0157 58272TIP3 H184879 2.865 9.717 13.030 0.7179 4.0874 -0.7874 58272TIP3 H284880 2.911 9.640 13.151 0.8381 -1.4521 -4.0510 58273TIP3 OH284881 0.355 3.221 14.266 -0.1510 -0.2270 -0.0969 58273TIP3 H184882 0.440 3.258 14.293 0.3270 -0.6634 -0.9730 58273TIP3 H284883 0.366 3.127 14.275 -0.0562 -0.3766 -1.5292 58274TIP3 OH284884 2.945 3.585 8.097 -0.2420 -0.1408 -0.2795 58274TIP3 H184885 2.992 3.613 8.019 -0.5428 -0.3553 -0.5427 58274TIP3 H284886 2.854 3.611 8.081 -0.1067 0.9622 0.5464 58275TIP3 OH284887 10.314 7.241 12.947 -0.3564 0.1968 -0.1392 58275TIP3 H184888 10.295 7.208 12.859 1.7892 -2.8102 0.3806 58275TIP3 H284889 10.262 7.186 13.006 1.0238 -0.3424 0.6254 58276TIP3 OH284890 1.600 7.729 13.532 0.2795 -0.7197 -0.3698 58276TIP3 H184891 1.591 7.656 13.594 -0.4407 3.0194 4.5518 58276TIP3 H284892 1.691 7.755 13.539 -0.5611 2.1154 2.6155 58277TIP3 OH284893 5.145 9.707 7.766 0.4686 -0.4409 -0.0211 58277TIP3 H184894 5.073 9.655 7.730 -0.7830 0.4947 1.0171 58277TIP3 H284895 5.200 9.728 7.691 -0.0475 -1.6060 -0.7571 58278TIP3 OH284896 4.206 5.443 14.291 -0.2331 0.5910 0.1089 58278TIP3 H184897 4.274 5.382 14.260 0.9294 1.7080 0.3775 58278TIP3 H284898 4.182 5.493 14.214 -2.8302 -1.6076 -0.6633 58279TIP3 OH284899 8.359 11.039 15.541 0.3441 0.4662 0.4818 58279TIP3 H184900 8.420 11.007 15.475 0.3159 0.1058 0.6272 58279TIP3 H284901 8.304 10.963 15.561 -1.9686 1.4339 -1.6175 58280TIP3 OH284902 3.496 1.268 14.000 0.1721 -0.0964 0.1495 58280TIP3 H184903 3.462 1.260 14.089 0.9859 -1.7260 0.3539 58280TIP3 H284904 3.576 1.320 14.009 -0.0259 0.1866 0.2848 58281TIP3 OH284905 10.484 9.302 12.015 -0.0987 -0.5287 -0.0753 58281TIP3 H184906 10.510 9.295 12.107 -0.8555 -0.6150 0.1418 58281TIP3 H284907 10.565 9.325 11.969 0.4400 -1.1924 0.5100 58282TIP3 OH284908 9.753 9.470 14.861 0.1547 -0.3004 0.2322 58282TIP3 H184909 9.804 9.550 14.864 -1.0430 0.4708 0.8067 58282TIP3 H284910 9.694 9.482 14.786 -0.9283 -0.0504 1.0943 58283TIP3 OH284911 3.237 1.181 13.447 -0.2397 -0.3280 -0.2061 58283TIP3 H184912 3.156 1.134 13.431 0.4112 -1.3211 -0.7218 58283TIP3 H284913 3.277 1.192 13.360 -0.7768 2.0099 -0.2358 58284TIP3 OH284914 0.049 10.237 14.033 0.0088 0.1613 0.2043 58284TIP3 H184915 0.091 10.322 14.042 0.9667 -0.4390 1.8927 58284TIP3 H284916 0.121 10.174 14.033 -0.6843 -0.6794 -0.9059 58285TIP3 OH284917 7.970 7.195 9.758 -0.9703 0.6623 -0.0609 58285TIP3 H184918 7.937 7.278 9.792 -2.3138 -0.7785 2.4352 58285TIP3 H284919 8.065 7.201 9.767 -1.0067 2.0643 -0.3679 58286TIP3 OH284920 8.025 8.942 11.658 0.4471 -0.0825 -0.0156 58286TIP3 H184921 7.940 8.899 11.668 0.6290 -0.3515 0.4147 58286TIP3 H284922 8.027 9.008 11.728 -0.7051 2.1296 -1.9375 58287TIP3 OH284923 10.549 8.713 12.890 -0.6689 -0.0148 -0.0130 58287TIP3 H184924 10.573 8.782 12.828 1.3378 -0.2504 0.4554 58287TIP3 H284925 10.568 8.751 12.976 1.2242 -1.3621 0.2241 58288TIP3 OH284926 3.591 4.670 12.996 -0.6155 0.5990 0.2219 58288TIP3 H184927 3.611 4.599 12.935 0.1638 0.8276 0.2037 58288TIP3 H284928 3.559 4.625 13.075 1.6203 0.1011 0.8999 58289TIP3 OH284929 8.727 2.073 10.760 -0.2621 0.3461 -0.1576 58289TIP3 H184930 8.715 2.022 10.680 1.5139 1.2006 -1.0457 58289TIP3 H284931 8.822 2.074 10.773 -0.4297 1.3906 1.1950 58290TIP3 OH284932 7.557 9.588 14.465 -0.0776 0.1879 0.2471 58290TIP3 H184933 7.502 9.556 14.536 -1.2612 2.2834 0.3685 58290TIP3 H284934 7.600 9.666 14.501 -0.7199 1.3011 -1.3054 58291TIP3 OH284935 11.524 2.288 10.198 -0.6585 0.0094 -0.1105 58291TIP3 H184936 11.451 2.227 10.191 -0.7908 0.2630 -1.0419 58291TIP3 H284937 11.582 2.266 10.125 -1.2128 1.6384 -1.0911 58292TIP3 OH284938 2.659 5.595 11.444 0.2317 -0.1348 -0.5866 58292TIP3 H184939 2.578 5.618 11.398 0.6594 -0.2959 -1.4422 58292TIP3 H284940 2.719 5.667 11.424 0.0535 0.4193 0.7496 58293TIP3 OH284941 4.093 10.681 7.277 -0.0867 -0.3761 -0.1014 58293TIP3 H184942 4.133 10.704 7.193 0.1379 -2.3487 -0.5951 58293TIP3 H284943 4.153 10.717 7.342 0.4513 0.0191 -0.7957 58294TIP3 OH284944 6.050 0.483 11.530 0.3164 -0.3062 0.5836 58294TIP3 H184945 6.010 0.396 11.533 1.5366 -0.9094 0.2166 58294TIP3 H284946 6.073 0.502 11.621 -1.7050 0.5317 0.9817 58295TIP3 OH284947 10.205 5.217 11.677 0.2053 0.0319 -0.0662 58295TIP3 H184948 10.232 5.308 11.666 -0.6505 0.2099 -0.8046 58295TIP3 H284949 10.160 5.195 11.596 0.7422 -1.1836 -0.0494 58296TIP3 OH284950 1.728 0.979 13.984 -0.3200 -0.1941 0.5818 58296TIP3 H184951 1.761 0.900 14.026 2.7483 -0.1923 -1.4899 58296TIP3 H284952 1.768 1.051 14.033 1.5671 -0.1460 -0.9382 58297TIP3 OH284953 2.974 9.176 13.518 -0.6064 0.2251 0.4262 58297TIP3 H184954 2.913 9.105 13.541 1.8664 -1.0520 4.0312 58297TIP3 H284955 3.050 9.131 13.482 0.8733 0.9108 2.4730 58298TIP3 OH284956 7.701 3.592 11.420 -0.4362 0.1720 0.9158 58298TIP3 H184957 7.706 3.543 11.337 0.6719 1.0094 0.4656 58298TIP3 H284958 7.791 3.591 11.453 -0.7378 0.4588 1.7573 58299TIP3 OH284959 2.262 8.004 10.440 -0.4502 -0.0114 0.3601 58299TIP3 H184960 2.200 8.074 10.457 0.3555 0.7781 0.1610 58299TIP3 H284961 2.278 7.964 10.525 0.1049 0.9359 0.7087 58300TIP3 OH284962 7.496 9.955 14.664 -0.0872 -0.1809 0.3381 58300TIP3 H184963 7.418 9.899 14.663 0.4395 -0.9195 -0.6079 58300TIP3 H284964 7.550 9.923 14.592 0.1380 1.6799 -0.3794 58301TIP3 OH284965 2.531 7.750 13.761 -0.2498 -0.2741 0.1181 58301TIP3 H184966 2.501 7.835 13.794 -0.3933 -0.7508 1.2825 58301TIP3 H284967 2.470 7.730 13.690 -0.9233 0.0933 0.5697 58302TIP3 OH284968 7.650 2.997 13.693 0.4091 0.0181 0.2763 58302TIP3 H184969 7.699 3.074 13.665 0.6181 -0.7194 -1.5669 58302TIP3 H284970 7.580 3.031 13.749 0.7034 1.4990 -0.2201 58303TIP3 OH284971 2.163 8.714 8.273 0.1982 -0.4918 0.1338 58303TIP3 H184972 2.093 8.669 8.226 -2.0406 0.5482 2.2465 58303TIP3 H284973 2.122 8.795 8.304 2.7687 0.8324 0.3195 58304TIP3 OH284974 9.915 7.666 8.100 -0.5120 -0.6620 -0.4780 58304TIP3 H184975 9.834 7.618 8.116 -0.5406 -0.2067 0.8660 58304TIP3 H284976 9.981 7.599 8.086 -0.8096 -1.0766 0.0712 58305TIP3 OH284977 10.165 4.180 7.393 0.1985 0.2830 0.4229 58305TIP3 H184978 10.151 4.272 7.415 -0.3029 0.2740 0.1735 58305TIP3 H284979 10.246 4.156 7.437 -1.0985 0.0652 2.8692 58306TIP3 OH284980 4.368 11.479 12.388 0.4047 0.1476 -0.5787 58306TIP3 H184981 4.273 11.466 12.397 0.6389 -0.4026 1.6354 58306TIP3 H284982 4.391 11.539 12.459 1.9572 -1.1689 0.0853 58307TIP3 OH284983 6.991 10.940 8.852 -0.3536 -0.3386 0.4520 58307TIP3 H184984 7.009 11.033 8.835 0.2686 -0.6052 -0.3998 58307TIP3 H284985 6.921 10.918 8.791 0.2136 -0.6853 -0.0822 58308TIP3 OH284986 0.045 5.122 12.215 -0.5820 0.7134 -0.1906 58308TIP3 H184987 -0.036 5.100 12.168 -0.5546 -0.0863 0.1202 58308TIP3 H284988 0.110 5.135 12.146 -0.2097 -1.7526 -0.3959 58309TIP3 OH284989 4.384 6.634 8.592 0.3037 -0.0102 -0.5000 58309TIP3 H184990 4.335 6.585 8.658 1.2671 0.4640 0.6253 58309TIP3 H284991 4.320 6.656 8.525 -0.8138 -0.1381 0.4980 58310TIP3 OH284992 9.144 1.297 13.242 0.1323 -0.2369 0.0582 58310TIP3 H184993 9.154 1.386 13.276 -1.2915 0.0937 -0.3656 58310TIP3 H284994 9.234 1.262 13.242 0.9610 1.7395 -1.2944 58311TIP3 OH284995 6.226 2.035 12.715 -0.1262 0.2984 -0.0635 58311TIP3 H184996 6.135 2.057 12.734 0.1385 1.3615 -0.0094 58311TIP3 H284997 6.220 1.962 12.654 -1.0098 0.0941 0.2429 58312TIP3 OH284998 1.320 8.050 10.619 -0.0538 0.5358 0.0246 58312TIP3 H184999 1.305 8.126 10.674 1.8231 1.7433 -1.0450 58312TIP3 H285000 1.361 7.985 10.677 1.4433 1.6077 0.2156 58313TIP3 OH285001 4.976 7.805 14.092 0.0415 0.3407 0.0283 58313TIP3 H185002 4.985 7.835 14.002 1.2924 0.1361 0.0598 58313TIP3 H285003 5.007 7.714 14.090 -1.4748 -0.2170 0.3685 58314TIP3 OH285004 1.800 2.110 8.561 -0.6364 0.1061 0.0376 58314TIP3 H185005 1.709 2.139 8.557 -1.0252 -0.9356 0.9107 58314TIP3 H285006 1.831 2.140 8.646 0.0110 0.9193 -0.4747 58315TIP3 OH285007 1.328 7.833 14.810 0.0976 -0.7217 0.3007 58315TIP3 H185008 1.385 7.902 14.778 -0.4692 -0.3844 -0.0043 58315TIP3 H285009 1.387 7.761 14.832 0.5640 -0.7346 -0.9202 58316TIP3 OH285010 8.345 3.766 13.085 0.2542 -0.3985 0.1614 58316TIP3 H185011 8.363 3.731 13.172 0.2169 0.5604 0.5721 58316TIP3 H285012 8.348 3.690 13.027 -1.7216 -1.4009 1.2576 58317TIP3 OH285013 2.169 0.392 10.623 0.1109 0.4436 0.0953 58317TIP3 H185014 2.152 0.367 10.533 0.4158 -0.7700 0.3569 58317TIP3 H285015 2.096 0.449 10.647 -0.6118 -0.2030 -0.5340 58318TIP3 OH285016 11.529 8.380 10.059 0.2896 -0.5775 -0.4556 58318TIP3 H185017 11.490 8.375 10.146 -0.1108 -1.6746 -0.6952 58318TIP3 H285018 11.618 8.347 10.071 0.6565 0.4592 -0.2236 58319TIP3 OH285019 10.867 6.800 12.537 0.0551 -0.4652 0.2893 58319TIP3 H185020 10.914 6.721 12.563 1.4840 -0.2690 -1.4677 58319TIP3 H285021 10.935 6.866 12.527 -0.6303 0.0046 -1.7223 58320TIP3 OH285022 3.778 1.822 8.705 -0.6995 -0.2580 -0.2060 58320TIP3 H185023 3.777 1.728 8.687 -1.2170 -0.5204 1.0488 58320TIP3 H285024 3.794 1.863 8.620 3.8351 -1.5984 -0.2488 58321TIP3 OH285025 7.793 2.611 13.463 0.4106 -0.4351 0.0531 58321TIP3 H185026 7.729 2.582 13.398 -0.9524 -0.7847 1.5104 58321TIP3 H285027 7.775 2.704 13.474 2.1217 0.1715 -1.6407 58322TIP3 OH285028 5.078 4.932 12.145 -0.7382 -0.4312 0.3277 58322TIP3 H185029 4.984 4.919 12.128 -1.0481 3.1571 -1.5389 58322TIP3 H285030 5.099 5.015 12.103 3.6435 -1.6834 -0.4609 58323TIP3 OH285031 3.117 3.680 15.443 0.0448 -0.2702 -0.1645 58323TIP3 H185032 3.195 3.643 15.401 -0.0898 -1.1173 0.3026 58323TIP3 H285033 3.045 3.627 15.409 0.0277 -1.5719 1.7697 58324TIP3 OH285034 1.022 10.952 13.150 0.3877 0.5373 -0.7890 58324TIP3 H185035 0.956 10.906 13.202 1.3825 -0.7523 -0.6221 58324TIP3 H285036 0.975 11.027 13.112 -0.5334 1.1635 1.4257 58325TIP3 OH285037 9.450 5.189 9.099 0.0310 0.0929 -0.0934 58325TIP3 H185038 9.367 5.232 9.076 0.6246 0.2957 -2.0839 58325TIP3 H285039 9.497 5.255 9.150 0.7571 1.7753 -2.7525 58326TIP3 OH285040 3.866 0.343 11.698 0.1325 -0.3029 0.1932 58326TIP3 H185041 3.796 0.392 11.655 0.4638 0.1137 0.1225 58326TIP3 H285042 3.935 0.337 11.631 1.2469 1.5868 1.0822 58327TIP3 OH285043 3.476 7.266 13.454 -0.0919 0.0839 -0.0068 58327TIP3 H185044 3.400 7.302 13.408 1.0372 2.1941 -0.3181 58327TIP3 H285045 3.454 7.174 13.468 -1.6863 0.0613 -2.2199 58328TIP3 OH285046 10.774 6.023 9.418 -0.1213 -0.6245 0.9120 58328TIP3 H185047 10.831 6.062 9.485 0.8301 0.2329 -0.3560 58328TIP3 H285048 10.828 5.956 9.376 -0.0787 0.0621 -0.1762 58329TIP3 OH285049 8.572 4.195 12.827 -0.4141 0.4600 0.1812 58329TIP3 H185050 8.665 4.183 12.807 -0.3664 1.9932 -0.6597 58329TIP3 H285051 8.526 4.164 12.750 -0.7564 -1.9810 1.2750 58330TIP3 OH285052 9.385 5.798 14.241 -0.0043 0.4165 0.0747 58330TIP3 H185053 9.367 5.891 14.225 1.4831 0.7031 -0.0395 58330TIP3 H285054 9.479 5.789 14.228 -0.2279 -1.2650 -0.6632 58331TIP3 OH285055 4.910 11.477 7.360 0.2095 -0.3370 0.5378 58331TIP3 H185056 4.826 11.521 7.346 0.9920 1.2222 0.5697 58331TIP3 H285057 4.895 11.387 7.332 -0.1146 1.0023 -4.4497 58332TIP3 OH285058 1.784 1.611 13.561 0.2860 -0.1100 0.0950 58332TIP3 H185059 1.851 1.561 13.607 -0.6396 -1.9371 -0.4408 58332TIP3 H285060 1.763 1.683 13.621 1.9290 -0.1005 0.7276 58333TIP3 OH285061 2.003 5.694 12.240 -0.2333 0.2460 0.1630 58333TIP3 H185062 1.947 5.706 12.163 0.1245 1.6504 0.0929 58333TIP3 H285063 2.089 5.671 12.203 -0.3922 -0.4638 0.2153 58334TIP3 OH285064 7.371 7.253 10.716 -0.7784 -0.3015 0.3917 58334TIP3 H185065 7.455 7.218 10.747 -1.2113 -1.5132 0.2494 58334TIP3 H285066 7.391 7.344 10.693 0.5489 -0.6090 0.1978 58335TIP3 OH285067 2.160 9.420 13.940 0.8623 0.1162 0.1794 58335TIP3 H185068 2.232 9.439 13.880 0.2763 -0.8730 -0.9036 58335TIP3 H285069 2.083 9.460 13.899 0.7199 0.8176 1.1124 58336TIP3 OH285070 4.623 11.383 11.435 -0.1164 0.0235 0.4748 58336TIP3 H185071 4.539 11.429 11.431 -0.2550 -0.2261 0.4944 58336TIP3 H285072 4.628 11.349 11.524 1.0050 1.8877 1.1895 58337TIP3 OH285073 2.007 10.883 12.183 -0.1348 -0.0597 -0.3600 58337TIP3 H185074 1.932 10.875 12.241 1.3563 0.4660 1.7613 58337TIP3 H285075 2.045 10.796 12.181 0.4185 0.1528 0.3659 58338TIP3 OH285076 4.934 4.083 10.957 0.1201 -0.0426 0.7419 58338TIP3 H185077 4.863 4.035 10.913 -1.4982 0.9979 2.0995 58338TIP3 H285078 5.014 4.051 10.915 -1.1912 -0.4569 -1.6265 58339TIP3 OH285079 8.731 5.594 8.607 0.5713 -0.8559 0.2901 58339TIP3 H185080 8.677 5.518 8.628 0.5335 -1.2086 -0.9923 58339TIP3 H285081 8.821 5.561 8.608 0.6491 -0.6460 0.8152 58340TIP3 OH285082 10.387 3.292 9.025 0.4397 -0.0395 -0.0675 58340TIP3 H185083 10.347 3.237 9.092 2.0926 0.4788 1.4205 58340TIP3 H285084 10.313 3.332 8.979 -0.7476 -0.6339 1.2603 58341TIP3 OH285085 4.206 4.363 13.902 -0.2089 0.0094 -0.0473 58341TIP3 H185086 4.264 4.391 13.832 0.2049 0.8874 0.6257 58341TIP3 H285087 4.163 4.285 13.868 0.0915 0.3302 -1.2146 58342TIP3 OH285088 9.517 5.964 9.966 -0.4524 0.2473 -0.0312 58342TIP3 H185089 9.603 5.923 9.954 1.1425 2.6565 2.0113 58342TIP3 H285090 9.502 6.012 9.885 1.2837 1.5639 0.3480 58343TIP3 OH285091 9.373 6.723 12.200 -0.0206 -0.1812 0.4338 58343TIP3 H185092 9.412 6.651 12.250 -0.2772 -0.4008 0.3187 58343TIP3 H285093 9.310 6.681 12.142 -0.8835 0.2176 1.0564 58344TIP3 OH285094 1.185 9.325 13.517 0.1112 -0.3744 0.1175 58344TIP3 H185095 1.105 9.296 13.561 -0.5226 -1.3338 -1.5367 58344TIP3 H285096 1.242 9.248 13.518 0.6408 0.0190 0.4775 58345TIP3 OH285097 2.184 6.085 8.210 0.1059 0.0015 -0.0363 58345TIP3 H185098 2.214 6.130 8.289 -0.6969 0.6800 -0.0954 58345TIP3 H285099 2.239 6.120 8.140 -0.9446 1.4405 -0.1911 58346TIP3 OH285100 5.397 0.600 12.843 0.0379 -0.1597 -0.3864 58346TIP3 H185101 5.313 0.627 12.880 0.0731 -0.0322 -0.3984 58346TIP3 H285102 5.462 0.625 12.909 0.0133 -0.7812 -0.1208 58347TIP3 OH285103 0.789 0.305 10.627 -0.5401 0.0219 0.4666 58347TIP3 H185104 0.779 0.212 10.647 -1.3782 0.1749 0.8443 58347TIP3 H285105 0.795 0.309 10.532 -1.7457 -0.3395 0.3537 58348TIP3 OH285106 8.856 9.755 13.640 -0.0344 0.8629 -0.4748 58348TIP3 H185107 8.922 9.814 13.677 2.4302 -2.1453 0.3233 58348TIP3 H285108 8.899 9.718 13.563 -0.8986 -0.9330 -0.1215 58349TIP3 OH285109 11.440 11.241 11.107 0.3769 -0.5914 0.9299 58349TIP3 H185110 11.497 11.166 11.125 1.7711 0.4081 0.8152 58349TIP3 H285111 11.412 11.228 11.016 3.2385 0.6067 -0.2560 58350TIP3 OH285112 5.806 2.890 11.058 0.5476 -0.4243 -0.7552 58350TIP3 H185113 5.756 2.853 11.132 -0.9312 0.4577 -1.2787 58350TIP3 H285114 5.880 2.829 11.047 -0.5634 -1.9606 -0.1377 58351TIP3 OH285115 7.862 10.731 13.475 0.1150 0.0270 0.5155 58351TIP3 H185116 7.901 10.645 13.493 -1.0222 -1.0205 -1.5496 58351TIP3 H285117 7.922 10.772 13.413 -0.9665 -0.7684 -1.1410 58352TIP3 OH285118 3.501 3.810 8.817 0.4668 -0.4756 -0.0859 58352TIP3 H185119 3.473 3.757 8.892 1.3668 -1.0560 -0.1487 58352TIP3 H285120 3.528 3.893 8.855 2.7333 -1.4018 0.5249 58353TIP3 OH285121 3.833 2.426 7.339 0.3512 -0.1891 0.0614 58353TIP3 H185122 3.892 2.377 7.397 -2.4774 -2.1515 1.5292 58353TIP3 H285123 3.831 2.375 7.258 0.3988 -0.3241 0.1439 58354TIP3 OH285124 3.120 11.308 11.943 -0.0525 -0.6556 -0.1910 58354TIP3 H185125 3.041 11.358 11.963 0.5286 -0.2146 1.1584 58354TIP3 H285126 3.106 11.224 11.988 1.2892 0.3608 2.3455 58355TIP3 OH285127 0.250 2.995 12.526 -0.0029 0.3060 -0.0563 58355TIP3 H185128 0.275 2.949 12.446 -0.3391 0.6485 -0.3600 58355TIP3 H285129 0.217 2.925 12.583 -0.6598 0.1804 -0.5768 58356TIP3 OH285130 6.109 9.195 11.225 0.1806 -0.1810 0.1754 58356TIP3 H185131 6.139 9.144 11.301 0.4624 0.3384 0.4272 58356TIP3 H285132 6.190 9.216 11.178 0.0629 -0.0178 0.0465 58357TIP3 OH285133 11.181 11.529 14.003 -0.1789 -0.0128 -0.9238 58357TIP3 H185134 11.234 11.497 14.076 0.3281 0.8177 -0.9183 58357TIP3 H285135 11.230 11.505 13.925 -0.5539 -0.5937 -0.9922 58358TIP3 OH285136 11.215 8.970 12.530 -0.4879 0.4216 0.1903 58358TIP3 H185137 11.252 8.934 12.449 0.8937 0.1183 0.9213 58358TIP3 H285138 11.209 8.895 12.589 0.7582 1.0382 1.1438 58359TIP3 OH285139 7.605 0.434 8.652 -0.3117 0.5993 -0.1349 58359TIP3 H185140 7.563 0.449 8.737 -1.3751 -2.3229 -0.0277 58359TIP3 H285141 7.544 0.376 8.605 1.2853 0.3434 -2.0269 58360TIP3 OH285142 10.821 9.949 10.526 -0.2030 -0.9123 -0.4877 58360TIP3 H185143 10.887 9.895 10.569 -0.8914 -0.5817 1.0199 58360TIP3 H285144 10.829 10.035 10.566 -3.8739 -1.6801 2.4833 58361TIP3 OH285145 5.957 4.703 14.520 -0.2533 0.0739 -0.3427 58361TIP3 H185146 6.005 4.634 14.566 1.7141 1.0917 -0.7734 58361TIP3 H285147 5.973 4.782 14.572 -1.6052 0.4461 -0.4409 58362TIP3 OH285148 9.713 10.739 9.767 -0.1432 -0.5452 -0.7507 58362TIP3 H185149 9.750 10.741 9.856 0.0676 -0.3524 -0.8418 58362TIP3 H285150 9.618 10.731 9.781 -0.3040 1.3239 -0.4491 58363TIP3 OH285151 2.645 2.474 13.590 -0.3043 -0.1736 0.2923 58363TIP3 H185152 2.700 2.526 13.649 1.9162 -0.3931 -1.4496 58363TIP3 H285153 2.581 2.536 13.555 0.0053 0.5283 0.9573 58364TIP3 OH285154 4.096 1.069 10.533 -0.2818 0.4863 -0.3080 58364TIP3 H185155 4.069 0.978 10.526 -3.9588 1.5117 -1.6839 58364TIP3 H285156 4.118 1.080 10.626 -1.9558 -1.3089 0.3690 58365TIP3 OH285157 1.888 0.431 11.842 -0.5924 0.1907 -0.6993 58365TIP3 H185158 1.881 0.420 11.747 -0.4028 -0.5967 -0.6271 58365TIP3 H285159 1.948 0.362 11.870 0.4415 1.2715 -0.1736 58366TIP3 OH285160 2.316 7.815 11.335 -0.0904 -0.0357 -0.1947 58366TIP3 H185161 2.266 7.734 11.339 0.2361 -0.2594 -0.6892 58366TIP3 H285162 2.250 7.882 11.315 -0.5086 -0.0287 1.1124 58367TIP3 OH285163 4.329 11.193 14.029 0.2819 -0.2848 0.9090 58367TIP3 H185164 4.336 11.201 14.124 1.0111 0.8229 0.7892 58367TIP3 H285165 4.406 11.142 14.004 0.5441 0.1419 0.8403 58368TIP3 OH285166 2.357 5.293 8.092 -0.3969 -0.0064 0.1942 58368TIP3 H185167 2.351 5.322 8.001 -0.0123 1.7901 0.7023 58368TIP3 H285168 2.350 5.197 8.088 3.2258 -0.3541 -2.0941 58369TIP3 OH285169 2.380 0.667 9.021 0.6480 0.3133 0.6335 58369TIP3 H185170 2.431 0.601 9.067 1.1961 1.3962 1.6259 58369TIP3 H285171 2.376 0.636 8.931 3.6239 0.4966 0.3487 58370TIP3 OH285172 5.462 9.460 10.154 -0.8996 -0.0936 0.8119 58370TIP3 H185173 5.503 9.395 10.096 -0.1666 1.0584 0.0081 58370TIP3 H285174 5.470 9.543 10.106 -4.3488 0.1878 0.4994 58371TIP3 OH285175 8.973 8.754 8.775 -0.1743 -0.3168 0.3156 58371TIP3 H185176 8.994 8.723 8.687 1.0526 -2.0780 1.1524 58371TIP3 H285177 8.891 8.710 8.796 -1.4287 1.5112 -0.5683 58372TIP3 OH285178 11.046 8.418 9.527 0.1997 0.4538 -0.5201 58372TIP3 H185179 10.991 8.341 9.533 0.8231 0.1077 1.7454 58372TIP3 H285180 10.987 8.492 9.543 -0.2842 0.4512 -2.1021 58373TIP3 OH285181 1.270 11.209 11.862 -0.3028 0.0280 0.3285 58373TIP3 H185182 1.355 11.199 11.907 -0.1337 2.1740 0.5726 58373TIP3 H285183 1.283 11.283 11.803 -2.0199 0.3911 0.3729 58374TIP3 OH285184 2.276 10.932 12.825 0.1475 -0.4358 -0.7089 58374TIP3 H185185 2.309 10.857 12.875 -0.5279 -0.8486 -0.8715 58374TIP3 H285186 2.289 11.007 12.884 -0.6523 -0.9146 0.1023 58375TIP3 OH285187 11.321 1.419 10.330 0.5597 -0.3603 -0.0612 58375TIP3 H185188 11.235 1.425 10.370 -0.1631 1.1918 -1.7061 58375TIP3 H285189 11.329 1.499 10.277 4.6437 1.7130 3.0998 58376TIP3 OH285190 8.355 1.359 10.872 0.5233 0.2560 0.3766 58376TIP3 H185191 8.405 1.386 10.795 0.9077 -2.6204 -0.4876 58376TIP3 H285192 8.265 1.352 10.841 0.9056 -2.3705 -0.3037 58377TIP3 OH285193 5.282 2.177 13.257 0.1387 -0.0002 -0.0706 58377TIP3 H185194 5.356 2.213 13.306 -0.5955 -0.1331 1.1712 58377TIP3 H285195 5.296 2.082 13.260 -0.3053 -0.0517 0.5544 58378TIP3 OH285196 4.736 9.764 13.954 -0.8025 -0.2651 -0.4750 58378TIP3 H185197 4.826 9.790 13.969 -1.1634 0.6686 0.1715 58378TIP3 H285198 4.736 9.724 13.867 -0.1981 1.9638 -1.5508 58379TIP3 OH285199 6.778 3.821 11.891 -0.0333 -0.3921 -0.5972 58379TIP3 H185200 6.736 3.896 11.932 -0.9207 -0.7197 -0.8892 58379TIP3 H285201 6.706 3.763 11.866 0.6943 -2.4840 1.7586 58380TIP3 OH285202 2.894 6.648 12.509 0.2197 -0.1046 0.1414 58380TIP3 H185203 2.855 6.585 12.449 -0.3825 0.5403 -0.1537 58380TIP3 H285204 2.972 6.680 12.464 0.1601 -0.1523 0.0043 58381TIP3 OH285205 11.315 2.701 10.186 -0.2158 0.0108 0.0665 58381TIP3 H185206 11.264 2.691 10.106 0.3796 0.6828 -0.4198 58381TIP3 H285207 11.400 2.661 10.166 0.0516 0.4770 0.2344 58382TIP3 OH285208 7.902 0.588 9.129 -0.0156 -0.0260 -0.4395 58382TIP3 H185209 7.947 0.583 9.045 -1.3842 0.4215 -1.2391 58382TIP3 H285210 7.926 0.673 9.164 -1.0143 0.6601 -1.3525 58383TIP3 OH285211 0.459 3.525 15.067 -0.6597 -0.5769 -0.1921 58383TIP3 H185212 0.369 3.497 15.087 -0.3087 0.4988 3.6230 58383TIP3 H285213 0.512 3.447 15.081 -0.5947 -0.2034 1.8185 58384TIP3 OH285214 9.456 0.039 8.447 -0.1838 0.1111 0.1575 58384TIP3 H185215 9.462 0.125 8.488 -1.1056 -0.2048 0.9945 58384TIP3 H285216 9.362 0.020 8.445 -0.0396 -0.5693 -0.6756 58385TIP3 OH285217 5.577 0.012 14.241 0.2675 0.1260 -0.0570 58385TIP3 H185218 5.637 -0.030 14.302 0.9422 1.6429 0.3837 58385TIP3 H285219 5.529 0.076 14.294 0.9674 1.5774 -1.0734 58386TIP3 OH285220 1.154 4.201 14.272 -0.6852 0.3649 -0.0755 58386TIP3 H185221 1.126 4.127 14.217 2.0393 0.9385 -2.4730 58386TIP3 H285222 1.098 4.274 14.244 -0.6410 0.1705 -0.6860 58387TIP3 OH285223 0.344 3.845 10.863 0.6410 0.3850 0.6173 58387TIP3 H185224 0.420 3.864 10.918 1.1051 1.3939 -0.3467 58387TIP3 H285225 0.381 3.821 10.778 0.0135 -2.8540 1.1358 58388TIP3 OH285226 5.892 3.118 8.819 -0.0394 0.0589 0.1851 58388TIP3 H185227 5.936 3.042 8.857 -1.5749 -1.3650 -0.7651 58388TIP3 H285228 5.856 3.165 8.894 1.7078 0.4040 0.8575 58389TIP3 OH285229 9.702 8.123 11.890 0.6110 0.2287 0.5826 58389TIP3 H185230 9.772 8.064 11.863 0.4912 1.0789 -1.8375 58389TIP3 H285231 9.649 8.135 11.811 -0.5961 1.8719 1.5800 58390TIP3 OH285232 5.695 10.830 10.661 -0.0491 -0.5107 -0.0913 58390TIP3 H185233 5.703 10.765 10.730 -0.9345 0.3000 0.7929 58390TIP3 H285234 5.653 10.906 10.703 0.9634 0.6416 -1.0864 58391TIP3 OH285235 4.903 7.349 10.036 -0.7370 0.2972 -0.2886 58391TIP3 H185236 4.927 7.256 10.039 -2.2882 -0.1660 3.2049 58391TIP3 H285237 4.851 7.359 9.957 -0.9756 -1.9716 -0.4703 58392TIP3 OH285238 7.159 10.861 12.650 -0.2795 -0.5444 0.1794 58392TIP3 H185239 7.089 10.823 12.597 -0.4736 1.7813 -1.4410 58392TIP3 H285240 7.124 10.946 12.678 1.4450 0.1641 0.3211 58393TIP3 OH285241 9.253 4.489 10.029 -0.7060 0.3473 -0.0754 58393TIP3 H185242 9.212 4.428 9.967 -0.8818 0.2113 0.1707 58393TIP3 H285243 9.342 4.500 9.997 -0.1549 -1.2878 0.7510 58394TIP3 OH285244 2.139 2.580 12.256 0.0361 0.0596 0.3110 58394TIP3 H185245 2.228 2.600 12.285 0.1926 -0.1161 -0.0457 58394TIP3 H285246 2.095 2.665 12.253 0.2775 0.1823 0.2046 58395TIP3 OH285247 8.095 0.016 8.660 0.3391 -0.1182 0.1185 58395TIP3 H185248 8.118 -0.074 8.635 -0.6776 -0.4380 0.2724 58395TIP3 H285249 8.165 0.070 8.624 0.2397 -0.8272 -1.1958 58396TIP3 OH285250 11.227 9.091 12.983 0.9092 -0.0122 -0.0549 58396TIP3 H185251 11.292 9.043 13.034 -0.7549 -0.1809 2.0490 58396TIP3 H285252 11.242 9.064 12.893 2.4407 -1.5661 0.6144 58397TIP3 OH285253 3.708 4.521 12.788 0.0558 -0.1355 0.7763 58397TIP3 H185254 3.664 4.438 12.807 0.8779 -0.4304 1.4458 58397TIP3 H285255 3.800 4.506 12.810 0.2714 0.8617 0.6398 58398TIP3 OH285256 10.694 1.362 11.586 -0.3855 -0.2407 -0.1961 58398TIP3 H185257 10.734 1.439 11.545 0.1063 -0.5916 -0.3773 58398TIP3 H285258 10.667 1.307 11.513 0.5547 -0.8998 -0.0582 58399TIP3 OH285259 3.486 0.618 11.442 0.1623 0.1237 -0.4228 58399TIP3 H185260 3.492 0.569 11.360 -1.1402 0.0982 -0.5270 58399TIP3 H285261 3.432 0.564 11.499 1.2126 0.0605 0.5294 58400TIP3 OH285262 11.147 8.969 13.396 0.0239 0.0964 0.3532 58400TIP3 H185263 11.206 8.925 13.335 -0.3042 -0.3868 0.3750 58400TIP3 H285264 11.152 8.917 13.476 -1.3118 -0.6520 -0.0187 58401TIP3 OH285265 9.280 4.560 13.323 -0.7396 0.1148 0.1869 58401TIP3 H185266 9.196 4.529 13.289 -0.6207 -0.1424 0.1261 58401TIP3 H285267 9.344 4.533 13.258 -0.6619 0.7141 0.0104 58402TIP3 OH285268 5.744 11.311 14.079 -0.3199 -0.2991 -0.0153 58402TIP3 H185269 5.839 11.301 14.087 0.1499 1.3298 -2.3295 58402TIP3 H285270 5.733 11.393 14.030 -2.9753 0.0286 0.9708 58403TIP3 OH285271 0.996 3.596 10.820 0.5304 -0.3430 -0.2872 58403TIP3 H185272 0.936 3.593 10.745 1.3860 -0.4747 -0.9832 58403TIP3 H285273 1.066 3.536 10.797 0.9668 -0.1418 0.4928 58404TIP3 OH285274 4.602 11.039 12.468 0.5497 0.2097 -0.2917 58404TIP3 H185275 4.635 11.029 12.379 0.5221 -0.9916 -0.1730 58404TIP3 H285276 4.534 11.106 12.461 -0.2352 -0.6752 -1.3900 58405TIP3 OH285277 10.131 5.345 14.109 0.1200 -0.1849 -0.6214 58405TIP3 H185278 10.169 5.263 14.139 0.7930 0.5979 0.7603 58405TIP3 H285279 10.037 5.334 14.120 0.1931 -0.8239 -0.6044 58406TIP3 OH285280 1.978 9.925 12.883 -0.3616 -0.5693 -0.2872 58406TIP3 H185281 1.954 9.946 12.973 0.8773 -0.8592 0.1253 58406TIP3 H285282 1.918 9.978 12.830 -0.2437 0.6329 0.7121 58407TIP3 OH285283 2.536 6.127 13.405 0.1218 0.9079 0.4054 58407TIP3 H185284 2.625 6.091 13.410 0.3930 1.4361 -0.3420 58407TIP3 H285285 2.500 6.116 13.493 1.4694 2.0414 1.1430 58408TIP3 OH285286 8.138 8.280 13.790 0.3106 -0.0118 0.2227 58408TIP3 H185287 8.221 8.236 13.771 -1.1242 -2.1073 -1.7529 58408TIP3 H285288 8.088 8.215 13.840 -0.7922 0.5371 -0.1453 58409TIP3 OH285289 3.223 9.603 7.871 -0.5022 -0.2402 0.2839 58409TIP3 H185290 3.297 9.608 7.932 0.1910 1.1011 -0.6077 58409TIP3 H285291 3.219 9.690 7.832 -2.5408 -0.2986 0.2561 58410TIP3 OH285292 3.453 4.673 13.932 -0.0392 0.0460 -0.1994 58410TIP3 H185293 3.388 4.605 13.951 0.1428 -0.3043 -0.8125 58410TIP3 H285294 3.534 4.625 13.915 0.2633 0.4558 0.0562 58411TIP3 OH285295 0.680 7.888 14.264 0.0698 0.5413 -0.2227 58411TIP3 H185296 0.630 7.807 14.265 1.7814 -0.5646 0.3576 58411TIP3 H285297 0.620 7.954 14.300 -1.2519 -0.5081 -0.4300 58412TIP3 OH285298 7.715 2.273 12.778 -0.0256 -0.2912 -0.0999 58412TIP3 H185299 7.736 2.240 12.690 -0.8651 -0.4116 -0.2651 58412TIP3 H285300 7.746 2.204 12.837 -1.6951 -1.4139 -0.4411 58413TIP3 OH285301 3.403 10.862 9.531 0.7399 0.4709 0.5031 58413TIP3 H185302 3.372 10.779 9.566 -0.0241 0.8596 0.7831 58413TIP3 H285303 3.401 10.922 9.606 1.6632 0.6513 0.3992 58414TIP3 OH285304 6.556 1.247 11.107 -0.0184 -0.4778 -0.3388 58414TIP3 H185305 6.510 1.164 11.100 -0.0696 -0.6632 1.6075 58414TIP3 H285306 6.645 1.223 11.133 0.4471 0.0196 -1.3945 58415TIP3 OH285307 3.967 3.644 11.625 -0.4236 -0.1202 -0.2246 58415TIP3 H185308 4.018 3.688 11.693 -0.4281 -0.7767 0.2061 58415TIP3 H285309 4.032 3.609 11.564 -0.4272 0.8416 -0.8189 58416TIP3 OH285310 6.140 9.668 12.036 -0.3552 0.3372 0.5732 58416TIP3 H185311 6.090 9.648 12.115 -1.2064 2.1040 0.5196 58416TIP3 H285312 6.205 9.732 12.064 -0.3463 0.6145 -0.0766 58417TIP3 OH285313 1.244 6.328 14.102 -0.2247 -0.0675 0.2403 58417TIP3 H185314 1.179 6.398 14.092 0.9695 0.9015 -1.0584 58417TIP3 H285315 1.258 6.322 14.197 0.9014 2.7001 0.3344 58418TIP3 OH285316 4.510 5.383 15.122 0.1479 0.1800 -0.2383 58418TIP3 H185317 4.421 5.387 15.156 1.0709 0.3675 2.3775 58418TIP3 H285318 4.561 5.341 15.192 2.0880 -0.1598 -1.7542 58419TIP3 OH285319 4.635 0.533 7.987 -0.5121 -0.0091 0.4488 58419TIP3 H185320 4.730 0.540 7.984 -0.4725 -0.8447 -0.8152 58419TIP3 H285321 4.618 0.444 8.019 -0.8682 0.0973 0.5643 58420TIP3 OH285322 6.990 0.541 14.487 -0.1101 -0.2424 -0.1446 58420TIP3 H185323 7.058 0.560 14.421 -0.7499 -0.5396 -0.9019 58420TIP3 H285324 6.993 0.616 14.546 0.9651 -0.3089 -0.0929 58421TIP3 OH285325 1.883 4.689 14.627 -0.2384 -0.1246 0.1367 58421TIP3 H185326 1.793 4.662 14.609 -0.1592 -3.3026 3.2030 58421TIP3 H285327 1.879 4.784 14.632 -3.3040 -0.1089 -0.3208 58422TIP3 OH285328 8.388 3.968 8.774 0.5818 0.0213 0.2196 58422TIP3 H185329 8.359 3.976 8.683 0.8237 -0.0445 0.1367 58422TIP3 H285330 8.322 4.016 8.825 0.0527 -0.5422 0.0803 58423TIP3 OH285331 7.604 0.402 15.368 -0.0248 -0.4127 -0.5198 58423TIP3 H185332 7.645 0.486 15.391 1.1625 -1.2060 0.4356 58423TIP3 H285333 7.651 0.374 15.290 1.8052 -1.6040 0.9092 58424TIP3 OH285334 10.328 8.871 13.433 1.0598 0.5800 -0.2751 58424TIP3 H185335 10.267 8.939 13.461 0.2290 -0.2724 0.0397 58424TIP3 H285336 10.277 8.790 13.437 1.8622 0.0089 -1.1807 58425TIP3 OH285337 1.517 1.747 11.378 -0.2119 -0.7093 -0.5182 58425TIP3 H185338 1.532 1.655 11.401 -0.5311 -0.5800 0.2537 58425TIP3 H285339 1.491 1.787 11.461 0.5571 0.2142 -0.7149 58426TIP3 OH285340 3.250 2.919 9.175 -0.2197 0.3248 0.8829 58426TIP3 H185341 3.190 2.915 9.100 0.0782 0.3194 0.6410 58426TIP3 H285342 3.262 2.827 9.200 1.4769 0.1187 -0.5204 58427TIP3 OH285343 10.413 9.601 13.774 0.2123 -0.1275 -0.0243 58427TIP3 H185344 10.496 9.612 13.821 0.3799 -1.3394 0.0074 58427TIP3 H285345 10.438 9.560 13.691 -0.3116 -0.1381 -0.1775 58428TIP3 OH285346 4.913 0.937 12.067 0.1967 -0.2273 0.5130 58428TIP3 H185347 4.935 1.020 12.024 -0.0889 -0.2316 0.3537 58428TIP3 H285348 4.842 0.959 12.127 -0.6019 -0.5446 -0.2901 58429TIP3 OH285349 8.598 4.184 11.496 1.1120 -0.0092 0.2789 58429TIP3 H185350 8.689 4.202 11.520 1.4852 0.6395 -1.4890 58429TIP3 H285351 8.590 4.089 11.504 2.4101 -0.2662 -0.9431 58430TIP3 OH285352 1.194 11.219 14.367 -0.1757 -0.3677 -0.4700 58430TIP3 H185353 1.130 11.214 14.438 -0.6121 -0.6998 -0.8822 58430TIP3 H285354 1.183 11.138 14.318 1.2134 -0.8535 -0.0116 58431TIP3 OH285355 11.338 11.583 11.261 0.7258 0.0390 0.5123 58431TIP3 H185356 11.278 11.555 11.191 -0.2021 0.1089 1.2687 58431TIP3 H285357 11.422 11.595 11.216 0.4920 -1.2783 -0.3449 58432TIP3 OH285358 7.471 10.026 11.562 -0.1208 -0.0357 0.0955 58432TIP3 H185359 7.521 10.107 11.554 -1.3163 0.6895 -0.2185 58432TIP3 H285360 7.432 10.012 11.476 2.1003 -2.3547 -0.6474 58433TIP3 OH285361 0.335 1.779 10.876 -0.2662 0.5801 -0.1877 58433TIP3 H185362 0.289 1.717 10.933 0.8479 -0.1100 -0.0156 58433TIP3 H285363 0.266 1.817 10.822 -0.7405 -2.7260 -2.1719 58434TIP3 OH285364 8.149 4.927 14.515 -0.2113 0.6937 0.0705 58434TIP3 H185365 8.097 5.001 14.547 1.3392 1.2522 1.4938 58434TIP3 H285366 8.087 4.856 14.504 -1.1879 1.0772 2.4937 58435TIP3 OH285367 2.639 1.123 8.951 0.3873 -0.1249 -0.7264 58435TIP3 H185368 2.616 1.191 9.014 -0.8703 0.1366 -1.4259 58435TIP3 H285369 2.646 1.169 8.867 -1.8284 -1.0025 -1.4588 58436TIP3 OH285370 3.561 4.387 12.159 -0.1873 -0.4198 -0.4171 58436TIP3 H185371 3.593 4.463 12.208 -2.4913 0.4310 -0.0778 58436TIP3 H285372 3.582 4.407 12.068 1.5056 -0.6226 -0.1007 58437TIP3 OH285373 5.056 5.593 13.519 -0.5717 0.1147 -0.1014 58437TIP3 H185374 4.979 5.615 13.468 0.9138 2.8263 -1.4238 58437TIP3 H285375 5.026 5.591 13.610 -2.4305 -0.4561 -0.6918 58438TIP3 OH285376 5.871 11.502 13.729 -0.3241 -0.7506 0.5621 58438TIP3 H185377 5.835 11.513 13.641 -0.2706 0.5396 0.6835 58438TIP3 H285378 5.806 11.544 13.786 0.5213 0.0435 0.9544 58439TIP3 OH285379 2.828 6.245 13.724 0.3615 -0.4197 0.7048 58439TIP3 H185380 2.830 6.190 13.645 0.0537 -1.2322 1.2512 58439TIP3 H285381 2.920 6.252 13.750 0.5099 0.2067 0.0401 58440TIP3 OH285382 9.061 1.491 13.422 0.4308 0.2199 0.1496 58440TIP3 H185383 8.994 1.464 13.484 0.9650 0.7932 1.0107 58440TIP3 H285384 9.097 1.572 13.460 -0.8627 1.9692 -2.1098 58441TIP3 OH285385 2.514 2.603 9.659 0.0368 -0.3328 -0.2499 58441TIP3 H185386 2.476 2.687 9.634 0.7497 -0.1824 -0.8576 58441TIP3 H285387 2.490 2.544 9.588 0.0400 -0.4943 -0.1161 58442TIP3 OH285388 8.376 1.205 12.601 0.2562 0.0491 -0.4378 58442TIP3 H185389 8.322 1.181 12.526 0.4497 0.8635 -0.8527 58442TIP3 H285390 8.348 1.294 12.624 -0.2118 -0.4070 0.8453 58443TIP3 OH285391 7.422 5.991 12.081 0.1397 0.4435 -0.3922 58443TIP3 H185392 7.444 5.909 12.037 0.4491 0.7325 -0.7770 58443TIP3 H285393 7.489 6.000 12.149 -0.8590 -0.4620 0.7577 58444TIP3 OH285394 10.131 0.881 9.165 -0.2448 0.3434 0.0815 58444TIP3 H185395 10.055 0.903 9.219 -0.3828 -0.8390 0.3851 58444TIP3 H285396 10.157 0.794 9.194 0.2108 0.0376 -1.1816 58445TIP3 OH285397 5.043 8.723 11.325 -0.0202 0.0868 -0.3599 58445TIP3 H185398 5.067 8.714 11.417 -0.0840 0.8125 -0.2621 58445TIP3 H285399 5.124 8.703 11.277 -0.4247 -2.0268 -0.2383 58446TIP3 OH285400 0.253 6.207 11.566 0.4495 0.1076 -0.1614 58446TIP3 H185401 0.291 6.276 11.512 1.0997 -1.1770 -1.4376 58446TIP3 H285402 0.273 6.233 11.656 -0.2092 2.0558 -0.5354 58447TIP3 OH285403 6.048 8.886 10.921 0.0957 -0.5947 0.0493 58447TIP3 H185404 6.123 8.917 10.869 0.1896 -1.3661 -0.2972 58447TIP3 H285405 6.071 8.795 10.943 -0.6893 -0.8007 0.0313 58448TIP3 OH285406 8.470 5.297 13.379 0.7019 -0.6648 -0.1723 58448TIP3 H185407 8.510 5.273 13.295 0.5114 0.4250 -0.5843 58448TIP3 H285408 8.408 5.226 13.396 3.6571 -3.1586 1.1604 58449TIP3 OH285409 7.537 1.478 12.752 -0.6788 0.6591 0.0563 58449TIP3 H185410 7.600 1.519 12.692 -1.6175 0.4121 -1.1415 58449TIP3 H285411 7.586 1.406 12.792 0.1942 1.3067 0.1809 58450TIP3 OH285412 6.026 4.560 12.824 -0.4389 0.2410 -0.2071 58450TIP3 H185413 6.028 4.478 12.776 0.5969 -0.5578 1.1122 58450TIP3 H285414 6.085 4.546 12.898 -2.8245 0.9334 2.0166 58451TIP3 OH285415 5.529 10.511 14.961 0.0276 0.0630 0.6349 58451TIP3 H185416 5.624 10.505 14.948 -0.1288 -0.9144 -0.1123 58451TIP3 H285417 5.520 10.567 15.038 1.2324 -0.3680 1.1211 58452TIP3 OH285418 1.433 9.772 12.794 0.7063 0.0151 0.5907 58452TIP3 H185419 1.372 9.700 12.808 1.8664 -0.9325 0.9542 58452TIP3 H285420 1.379 9.851 12.799 -0.6575 -0.8340 -0.2324 58453TIP3 OH285421 8.874 6.007 8.030 -0.0666 0.5600 0.2710 58453TIP3 H185422 8.784 5.997 8.061 0.0226 -1.0504 0.1071 58453TIP3 H285423 8.867 6.068 7.957 -1.3213 -0.8110 -0.8233 58454TIP3 OH285424 6.239 7.026 14.920 0.4879 0.4454 0.0911 58454TIP3 H185425 6.231 6.931 14.930 1.7544 0.5166 2.6890 58454TIP3 H285426 6.195 7.062 14.998 0.9122 1.9419 -0.3331 58455TIP3 OH285427 8.606 3.058 14.763 0.0433 0.3126 0.1027 58455TIP3 H185428 8.684 3.003 14.759 0.8148 1.4217 -2.6165 58455TIP3 H285429 8.638 3.143 14.793 0.0197 0.8515 -1.2882 58456TIP3 OH285430 0.833 6.253 9.689 0.0742 -0.1092 0.2712 58456TIP3 H185431 0.888 6.238 9.612 -1.3912 -1.9456 -0.4758 58456TIP3 H285432 0.822 6.348 9.691 1.1982 0.0899 -1.0233 58457TIP3 OH285433 4.228 10.772 10.451 0.3815 0.4070 0.0045 58457TIP3 H185434 4.275 10.853 10.429 0.6154 0.7545 1.6477 58457TIP3 H285435 4.207 10.782 10.544 0.9911 -1.7072 0.4162 58458TIP3 OH285436 0.264 5.914 11.491 1.0807 -0.1866 0.2361 58458TIP3 H185437 0.292 5.900 11.400 2.5223 -1.6410 0.8469 58458TIP3 H285438 0.261 6.009 11.501 0.8175 -0.0016 -1.3531 58459TIP3 OH285439 10.046 2.450 13.756 0.5085 0.0618 0.5578 58459TIP3 H185440 10.080 2.518 13.814 2.2930 -1.4028 1.3066 58459TIP3 H285441 10.051 2.488 13.669 0.2907 1.3249 1.0760 58460TIP3 OH285442 3.455 9.192 9.265 -0.3497 -0.5818 0.5568 58460TIP3 H185443 3.482 9.105 9.295 -1.6996 -1.4231 -0.5016 58460TIP3 H285444 3.478 9.193 9.172 -0.7328 0.0295 0.4654 58461TIP3 OH285445 7.276 4.767 12.870 -0.1149 0.1750 -0.1623 58461TIP3 H185446 7.258 4.845 12.817 1.9697 1.4190 0.8499 58461TIP3 H285447 7.254 4.694 12.813 0.2973 1.4773 -2.0792 58462TIP3 OH285448 9.912 7.131 11.916 -0.0767 -0.4674 0.3694 58462TIP3 H185449 9.998 7.102 11.886 -0.0684 -0.3833 0.3099 58462TIP3 H285450 9.854 7.117 11.841 -0.4240 -1.8847 0.8706 58463TIP3 OH285451 8.646 2.098 10.158 -0.5151 -0.1293 -0.3820 58463TIP3 H185452 8.704 2.057 10.094 0.7482 0.7339 0.1778 58463TIP3 H285453 8.692 2.089 10.242 0.1981 3.0454 -0.3195 58464TIP3 OH285454 6.953 0.987 12.392 -0.5226 -0.4284 0.9052 58464TIP3 H185455 7.046 0.988 12.415 -0.3086 0.1231 0.0777 58464TIP3 H285456 6.913 1.052 12.449 0.0492 1.1434 -0.3851 58465TIP3 OH285457 6.495 8.177 14.345 -0.1356 0.4675 -0.0879 58465TIP3 H185458 6.520 8.174 14.253 1.7813 1.1442 0.3663 58465TIP3 H285459 6.578 8.189 14.392 -1.3141 3.2973 1.5148 58466TIP3 OH285460 1.151 8.467 8.375 -0.0530 -0.0952 0.8324 58466TIP3 H185461 1.161 8.420 8.292 -0.4414 -1.0882 1.3277 58466TIP3 H285462 1.202 8.416 8.437 -0.5821 0.0723 1.4129 58467TIP3 OH285463 8.063 0.945 12.862 0.3934 0.1126 0.1886 58467TIP3 H185464 8.151 0.934 12.826 -0.1717 -1.0577 -0.9290 58467TIP3 H285465 8.007 0.897 12.801 -0.8096 -0.6101 1.8071 58468TIP3 OH285466 9.473 4.331 9.868 -0.0651 -0.1019 0.2969 58468TIP3 H185467 9.530 4.404 9.892 -0.4979 0.0567 0.8597 58468TIP3 H285468 9.518 4.289 9.794 -0.5003 1.5387 -0.9394 58469TIP3 OH285469 0.090 9.164 9.494 0.2082 0.4753 -0.2580 58469TIP3 H185470 0.024 9.096 9.486 -1.3166 1.7346 1.0541 58469TIP3 H285471 0.169 9.117 9.524 0.1276 -1.1120 -2.3017 58470TIP3 OH285472 2.871 9.107 10.144 0.0135 -0.3199 -0.6373 58470TIP3 H185473 2.868 9.072 10.234 -1.5134 1.1530 -0.0678 58470TIP3 H285474 2.783 9.140 10.128 -0.0917 -1.6370 -3.1767 58471TIP3 OH285475 3.076 3.272 10.105 -0.8783 0.0215 -0.2736 58471TIP3 H185476 3.167 3.266 10.075 -0.6589 0.7116 0.2192 58471TIP3 H285477 3.025 3.277 10.024 -0.5720 -1.2937 -0.5771 58472TIP3 OH285478 4.814 7.452 13.551 0.3200 0.3206 -0.4984 58472TIP3 H185479 4.866 7.502 13.614 0.2941 -1.5583 1.1074 58472TIP3 H285480 4.752 7.516 13.515 0.2721 1.4400 1.4424 58473TIP3 OH285481 5.670 0.362 11.623 -0.2550 0.2717 0.4074 58473TIP3 H185482 5.722 0.313 11.558 -0.7440 0.2467 0.0305 58473TIP3 H285483 5.733 0.423 11.662 -0.3822 1.7300 -1.5433 58474TIP3 OH285484 5.351 1.903 12.613 -0.0038 0.5600 -0.0304 58474TIP3 H185485 5.403 1.823 12.602 -1.7066 -0.5545 -0.3373 58474TIP3 H285486 5.341 1.913 12.708 -0.5643 -0.1475 -0.0042 58475TIP3 OH285487 7.357 5.464 9.058 0.4396 -0.3646 0.3141 58475TIP3 H185488 7.402 5.382 9.039 -0.9665 -0.8376 -1.2379 58475TIP3 H285489 7.288 5.440 9.120 0.6570 -0.1508 0.6427 58476TIP3 OH285490 10.047 4.424 13.763 -0.1326 0.5505 -0.0185 58476TIP3 H185491 10.112 4.488 13.737 2.7600 -1.8654 0.6890 58476TIP3 H285492 10.045 4.361 13.690 0.7068 -1.0521 1.2817 58477TIP3 OH285493 0.704 8.083 8.158 0.2375 -0.3909 0.4505 58477TIP3 H185494 0.785 8.081 8.106 -0.1327 1.3988 -0.2750 58477TIP3 H285495 0.722 8.026 8.232 1.0068 -2.5645 -1.2985 58478TIP3 OH285496 9.994 4.121 13.893 -0.5675 -0.1734 -0.0548 58478TIP3 H185497 9.907 4.158 13.882 -0.0733 1.3743 0.9323 58478TIP3 H285498 10.011 4.124 13.987 0.3477 -0.9524 -0.1741 58479TIP3 OH285499 0.069 1.271 8.566 -0.1905 0.3740 -0.1659 58479TIP3 H185500 0.086 1.310 8.652 -2.8172 0.7747 0.2848 58479TIP3 H285501 -0.027 1.261 8.564 0.0284 -2.4435 -1.8625 58480TIP3 OH285502 6.675 6.079 13.936 -0.4332 0.2006 0.7090 58480TIP3 H185503 6.680 5.986 13.960 2.7300 0.4526 1.5460 58480TIP3 H285504 6.670 6.078 13.840 -0.9859 -0.8197 0.7309 58481TIP3 OH285505 8.844 1.990 7.347 0.5331 -0.2493 -0.0733 58481TIP3 H185506 8.850 2.006 7.253 2.2438 0.1532 0.0757 58481TIP3 H285507 8.805 2.070 7.382 0.3188 -0.2150 -0.3842 58482TIP3 OH285508 6.392 5.948 14.825 -0.2115 0.3043 -0.1539 58482TIP3 H185509 6.390 6.037 14.788 -0.0831 -0.2683 -1.6207 58482TIP3 H285510 6.301 5.925 14.838 -0.2554 0.5713 0.0147 58483TIP3 OH285511 3.967 4.662 10.763 0.2133 -0.5975 0.1301 58483TIP3 H185512 3.899 4.707 10.813 -0.0771 -1.2706 0.3442 58483TIP3 H285513 4.019 4.616 10.828 0.3592 -0.7770 -0.1138 58484TIP3 OH285514 9.153 7.695 8.850 -0.1079 0.0775 0.3439 58484TIP3 H185515 9.224 7.653 8.801 -0.2407 -1.5410 1.4377 58484TIP3 H285516 9.177 7.787 8.853 0.5765 0.0128 -1.5762 58485TIP3 OH285517 9.541 0.346 9.577 0.5787 0.1557 -0.6404 58485TIP3 H185518 9.463 0.316 9.623 0.8050 -0.4246 -0.6209 58485TIP3 H285519 9.515 0.429 9.536 -0.3479 -0.5115 -1.4533 58486TIP3 OH285520 1.199 5.647 9.432 -0.9563 -0.1634 -0.1047 58486TIP3 H185521 1.213 5.553 9.438 -0.7397 -0.2324 -1.3000 58486TIP3 H285522 1.126 5.665 9.492 0.3496 -0.7328 1.7294 58487TIP3 OH285523 3.304 9.157 14.128 -0.4330 -0.3365 -0.4273 58487TIP3 H185524 3.216 9.146 14.166 -0.1298 0.2897 0.4827 58487TIP3 H285525 3.295 9.229 14.067 -0.4127 0.1492 0.1386 58488TIP3 OH285526 10.118 2.907 14.262 -0.2673 0.4636 -0.2642 58488TIP3 H185527 10.186 2.947 14.208 -1.2156 0.6775 -1.3371 58488TIP3 H285528 10.103 2.821 14.223 1.6116 -0.9585 1.9009 58489TIP3 OH285529 3.136 3.662 15.095 0.2612 0.2530 -0.5079 58489TIP3 H185530 3.200 3.651 15.165 0.3408 -0.6959 -0.7142 58489TIP3 H285531 3.138 3.578 15.048 -1.9303 -0.2359 0.1619 58490TIP3 OH285532 6.709 9.790 9.433 -0.1097 -0.5043 -0.0435 58490TIP3 H185533 6.685 9.732 9.505 2.0968 -3.4777 -1.4777 58490TIP3 H285534 6.627 9.806 9.386 -1.1106 -0.7462 1.5689 58491TIP3 OH285535 4.451 8.251 12.794 -0.3684 0.1373 -0.2487 58491TIP3 H185536 4.479 8.311 12.725 0.3715 1.1115 0.8703 58491TIP3 H285537 4.464 8.300 12.875 -2.0374 -0.6632 0.5499 58492TIP3 OH285538 11.069 5.532 12.902 0.1454 -0.0298 0.3322 58492TIP3 H185539 11.018 5.477 12.961 -0.1299 -0.5028 -0.3254 58492TIP3 H285540 11.115 5.470 12.845 1.3654 0.3942 0.8280 58493TIP3 OH285541 0.869 1.823 14.954 0.5463 0.2457 0.9071 58493TIP3 H185542 0.810 1.874 15.009 -0.2887 -1.6662 1.8826 58493TIP3 H285543 0.813 1.758 14.912 1.3905 0.7915 -1.1759 58494TIP3 OH285544 8.021 3.043 9.362 -0.0251 0.0703 -0.3546 58494TIP3 H185545 8.085 2.974 9.381 1.2485 0.8667 -1.5432 58494TIP3 H285546 7.948 3.024 9.420 1.0693 -1.1844 0.6949 58495TIP3 OH285547 0.690 1.823 11.007 0.2129 0.0892 -0.2987 58495TIP3 H185548 0.698 1.918 11.015 -0.1580 0.0265 0.9591 58495TIP3 H285549 0.777 1.789 11.028 0.6919 0.1911 -1.9809 58496TIP3 OH285550 1.798 10.073 12.728 0.2447 0.1989 0.1967 58496TIP3 H185551 1.736 10.075 12.654 0.3885 -0.0312 0.0707 58496TIP3 H285552 1.781 10.155 12.775 0.2312 0.4002 -0.1552 58497TIP3 OH285553 6.961 5.950 11.072 -0.6712 -0.0272 -0.1170 58497TIP3 H185554 6.871 5.959 11.039 -0.8130 -0.5363 0.1237 58497TIP3 H285555 7.010 5.913 10.999 -1.2229 -2.2193 0.5632 58498TIP3 OH285556 2.950 0.887 14.832 -0.8739 -0.0839 -0.2466 58498TIP3 H185557 3.000 0.948 14.777 0.8910 -0.9742 0.3035 58498TIP3 H285558 2.997 0.804 14.826 -2.3013 -0.9846 0.3201 58499TIP3 OH285559 3.328 3.673 14.803 0.2524 -0.3041 -0.4641 58499TIP3 H185560 3.280 3.698 14.724 -1.9735 0.9366 1.1789 58499TIP3 H285561 3.349 3.756 14.845 0.9339 -0.9614 0.5277 58500TIP3 OH285562 1.500 11.402 12.187 0.0993 0.8023 0.0608 58500TIP3 H185563 1.470 11.412 12.277 -0.2208 1.3383 -0.1016 58500TIP3 H285564 1.465 11.478 12.141 0.5987 0.7473 -0.4291 58501TIP3 OH285565 -0.022 7.827 8.942 0.2062 -0.8565 -0.3244 58501TIP3 H185566 -0.002 7.910 8.900 1.5700 0.1319 2.0840 58501TIP3 H285567 0.063 7.787 8.960 -0.3329 -1.6083 0.7046 58502TIP3 OH285568 3.377 9.887 13.785 -0.2960 0.6489 -0.1226 58502TIP3 H185569 3.398 9.823 13.853 1.6939 1.3515 -0.0156 58502TIP3 H285570 3.442 9.872 13.717 -0.1146 2.2064 -0.3227 58503TIP3 OH285571 3.457 9.487 12.456 0.1417 0.5467 0.0330 58503TIP3 H185572 3.416 9.481 12.369 0.1612 -0.3440 0.0790 58503TIP3 H285573 3.383 9.491 12.517 0.1286 1.0348 -0.0098 58504TIP3 OH285574 8.814 3.361 10.376 0.3018 0.2062 -0.4062 58504TIP3 H185575 8.860 3.386 10.456 -1.2410 2.9896 -0.2893 58504TIP3 H285576 8.723 3.349 10.403 0.0691 -0.5418 -1.4572 58505TIP3 OH285577 9.400 8.428 10.319 0.1829 -0.0798 0.8588 58505TIP3 H185578 9.431 8.455 10.406 -0.8238 1.0362 0.8906 58505TIP3 H285579 9.323 8.482 10.303 -0.1701 -0.9096 -0.3618 58506TIP3 OH285580 3.577 7.814 15.019 -0.5192 0.1822 0.1929 58506TIP3 H185581 3.592 7.754 14.946 0.0426 -0.9975 1.2449 58506TIP3 H285582 3.506 7.774 15.069 -1.1941 1.2015 0.0834 58507TIP3 OH285583 3.393 10.031 9.410 -0.4978 -0.4117 -0.2861 58507TIP3 H185584 3.364 9.951 9.453 -1.3243 -0.8530 -1.6126 58507TIP3 H285585 3.472 10.006 9.363 -0.9029 -0.5246 -0.9157 58508TIP3 OH285586 6.272 4.842 13.879 -0.4008 0.4973 -0.1465 58508TIP3 H185587 6.303 4.801 13.798 0.6090 -1.3461 1.0685 58508TIP3 H285588 6.312 4.929 13.880 0.8431 -0.0401 -0.9193 58509TIP3 OH285589 0.090 4.461 14.169 0.0622 0.5270 -0.3876 58509TIP3 H185590 0.182 4.442 14.152 0.3121 2.1414 -1.0704 58509TIP3 H285591 0.051 4.376 14.186 1.2323 -0.4859 -2.3201 58510TIP3 OH285592 2.336 0.005 13.565 -0.3753 -0.0502 0.1946 58510TIP3 H185593 2.265 -0.054 13.540 0.2306 -1.0831 0.8510 58510TIP3 H285594 2.291 0.084 13.596 -1.2735 -0.8639 1.0635 58511TIP3 OH285595 9.849 4.207 10.002 0.9091 -0.5923 -0.3831 58511TIP3 H185596 9.808 4.147 10.065 1.6088 -2.4649 -1.6313 58511TIP3 H285597 9.848 4.292 10.047 -0.8416 -1.3250 1.1429 58512TIP3 OH285598 2.050 10.440 8.381 0.0961 -0.2377 -0.2415 58512TIP3 H185599 2.138 10.413 8.407 0.3106 -0.3249 -1.0543 58512TIP3 H285600 2.020 10.496 8.453 0.6156 -0.6171 0.2761 58513TIP3 OH285601 6.970 3.662 10.310 0.2756 0.2495 0.3331 58513TIP3 H185602 7.034 3.635 10.375 -0.9888 -0.9276 1.1538 58513TIP3 H285603 6.937 3.581 10.272 0.8099 0.9017 -1.6608 58514TIP3 OH285604 0.835 0.777 10.571 -0.0078 -0.4079 0.4865 58514TIP3 H185605 0.916 0.820 10.598 0.9742 0.1499 -2.9079 58514TIP3 H285606 0.779 0.848 10.540 -0.4188 -1.0951 -0.3879 58515TIP3 OH285607 8.135 8.303 11.408 0.4533 0.7079 0.0757 58515TIP3 H185608 8.179 8.371 11.357 -0.0350 1.7103 0.9430 58515TIP3 H285609 8.170 8.314 11.497 -0.2792 0.3929 0.4083 58516TIP3 OH285610 8.236 10.352 11.319 0.5262 0.4334 0.9003 58516TIP3 H185611 8.165 10.291 11.340 -0.1553 1.0828 0.5201 58516TIP3 H285612 8.207 10.436 11.353 0.4056 1.0358 -0.6205 58517TIP3 OH285613 5.457 1.577 12.005 0.3150 0.0920 -0.7424 58517TIP3 H185614 5.467 1.658 11.956 -0.0325 0.3477 -0.3860 58517TIP3 H285615 5.398 1.524 11.952 2.4725 -0.9630 -2.2766 58518TIP3 OH285616 7.579 7.580 11.499 -0.1584 -0.0692 0.0124 58518TIP3 H185617 7.669 7.597 11.527 0.8651 -0.4825 -2.7237 58518TIP3 H285618 7.525 7.617 11.569 2.1007 -0.5634 2.1706 58519TIP3 OH285619 4.962 10.162 13.851 -0.0098 0.1449 -0.0053 58519TIP3 H185620 4.905 10.097 13.893 0.3695 -0.0476 0.2179 58519TIP3 H285621 5.027 10.183 13.918 -0.3897 1.0912 0.0793 58520TIP3 OH285622 9.784 7.746 12.057 -0.1207 0.3900 0.0697 58520TIP3 H185623 9.849 7.739 12.127 0.5756 -2.0639 -0.7230 58520TIP3 H285624 9.827 7.799 11.990 0.5355 -0.0372 0.1393 58521TIP3 OH285625 6.899 1.686 14.821 -0.0916 0.2449 0.0623 58521TIP3 H185626 6.866 1.650 14.903 -1.2888 -0.2846 -0.6310 58521TIP3 H285627 6.969 1.746 14.848 -0.0113 -0.4168 1.4150 58522TIP3 OH285628 5.045 2.816 8.049 0.0084 -0.4533 -0.2407 58522TIP3 H185629 4.958 2.802 8.013 -0.3303 -0.7117 0.6587 58522TIP3 H285630 5.067 2.906 8.024 -0.1210 -0.6830 -1.2575 58523TIP3 OH285631 9.918 5.969 9.654 -0.3231 0.3476 0.5574 58523TIP3 H185632 9.931 5.934 9.742 -0.1614 -1.0855 -0.0076 58523TIP3 H285633 9.889 5.894 9.602 1.1297 0.7572 -0.9636 58524TIP3 OH285634 9.833 9.836 11.812 -0.5415 -0.2726 -0.6218 58524TIP3 H185635 9.804 9.754 11.851 -2.2521 0.4380 -0.3100 58524TIP3 H285636 9.905 9.866 11.868 -0.7443 -0.9245 -0.0026 58525TIP3 OH285637 7.027 6.382 9.336 0.4994 0.1467 0.1784 58525TIP3 H185638 6.968 6.337 9.276 1.6865 -1.8136 0.3679 58525TIP3 H285639 7.042 6.319 9.407 0.6867 1.6375 1.5186 58526TIP3 OH285640 6.046 9.615 11.461 0.0211 0.3225 0.2333 58526TIP3 H185641 5.996 9.643 11.384 0.9439 0.1121 -0.4712 58526TIP3 H285642 5.983 9.570 11.516 -0.5403 -0.0652 -0.7000 58527TIP3 OH285643 0.961 2.351 10.943 0.4226 -0.3028 -0.1570 58527TIP3 H185644 0.964 2.319 10.853 -2.4142 -0.4855 -0.2500 58527TIP3 H285645 0.953 2.272 10.997 -2.7956 -0.0988 -0.1492 58528TIP3 OH285646 10.593 9.741 11.367 -0.0137 0.3763 0.1512 58528TIP3 H185647 10.580 9.751 11.462 -0.2840 -0.6978 0.2318 58528TIP3 H285648 10.509 9.766 11.329 -0.4548 -0.8331 0.3080 58529TIP3 OH285649 8.897 2.459 15.193 0.6714 0.1065 0.3270 58529TIP3 H185650 8.845 2.530 15.231 -1.2957 0.0024 -1.9162 58529TIP3 H285651 8.979 2.501 15.165 1.1271 0.6539 2.3406 58530TIP3 OH285652 6.220 0.809 13.250 -0.0730 0.7320 -0.4488 58530TIP3 H185653 6.216 0.899 13.219 0.8097 0.4913 -1.3585 58530TIP3 H285654 6.242 0.758 13.171 -1.3054 -0.3707 -0.1091 58531TIP3 OH285655 5.583 1.244 14.403 -0.0611 -0.2727 -0.0444 58531TIP3 H185656 5.582 1.165 14.349 2.2112 -2.3676 2.6842 58531TIP3 H285657 5.670 1.281 14.389 -0.6529 1.0809 -0.2978 58532TIP3 OH285658 0.915 7.571 12.944 0.4905 -0.9250 -0.0799 58532TIP3 H185659 0.916 7.513 12.868 2.0724 -0.3790 -0.5134 58532TIP3 H285660 0.999 7.617 12.940 -0.0918 0.2935 1.0943 58533TIP3 OH285661 8.647 8.032 11.005 -0.0715 -0.3373 0.6634 58533TIP3 H185662 8.718 7.980 10.966 1.2151 0.8441 1.3119 58533TIP3 H285663 8.675 8.123 10.992 -1.4138 0.1560 1.0806 58534TIP3 OH285664 3.004 10.341 12.552 -0.1856 0.0945 -0.1120 58534TIP3 H185665 2.918 10.311 12.524 0.8565 -0.5784 -2.9187 58534TIP3 H285666 3.002 10.436 12.538 -0.5654 0.1347 0.1919 58535TIP3 OH285667 9.217 1.548 12.436 -0.1643 -0.0672 0.6729 58535TIP3 H185668 9.151 1.583 12.376 -2.3749 0.6929 3.3475 58535TIP3 H285669 9.290 1.609 12.430 -1.3012 1.3310 0.4382 58536TIP3 OH285670 8.865 8.032 13.465 0.1947 -0.4587 -0.4867 58536TIP3 H185671 8.918 7.970 13.416 0.1778 -0.9422 0.0866 58536TIP3 H285672 8.877 8.007 13.557 -1.6531 -1.1202 -0.3731 58537TIP3 OH285673 0.283 9.982 12.622 -0.0645 -0.1172 0.2001 58537TIP3 H185674 0.217 10.051 12.624 -1.5409 -1.3205 -2.0523 58537TIP3 H285675 0.313 9.981 12.531 -0.0269 -2.3321 0.1788 58538TIP3 OH285676 0.567 2.715 9.784 -0.1333 0.3472 0.2923 58538TIP3 H185677 0.528 2.649 9.841 0.1345 0.2497 0.3652 58538TIP3 H285678 0.661 2.698 9.789 -0.1256 0.1851 -0.3664 58539TIP3 OH285679 6.714 5.254 9.946 -0.0465 0.7849 -0.3720 58539TIP3 H185680 6.772 5.275 9.872 0.1483 1.7337 0.0281 58539TIP3 H285681 6.645 5.320 9.942 0.5457 1.5211 0.9006 58540TIP3 OH285682 10.055 8.729 10.563 -0.1167 -0.5030 -0.5606 58540TIP3 H185683 10.053 8.654 10.503 0.8814 -0.8529 -0.1680 58540TIP3 H285684 10.075 8.692 10.648 -0.4564 0.1239 -0.1977 58541TIP3 OH285685 10.003 4.719 13.168 0.0899 0.5704 0.4935 58541TIP3 H185686 9.961 4.646 13.213 -0.2686 2.0195 2.6696 58541TIP3 H285687 9.984 4.704 13.075 0.3537 -2.2406 0.8151 58542TIP3 OH285688 1.276 0.185 12.712 -0.3208 0.2383 0.3532 58542TIP3 H185689 1.272 0.136 12.629 0.3262 0.5843 0.1104 58542TIP3 H285690 1.202 0.245 12.707 -1.8284 -1.4487 1.1476 58543TIP3 OH285691 7.577 5.706 13.694 -0.2508 0.1372 0.1094 58543TIP3 H185692 7.554 5.619 13.662 0.1814 0.1292 -0.1745 58543TIP3 H285693 7.568 5.700 13.789 -0.4993 -0.1335 0.0692 58544TIP3 OH285694 10.193 4.602 10.062 -0.6682 -0.0751 0.5196 58544TIP3 H185695 10.109 4.610 10.017 -1.0530 1.3156 1.4391 58544TIP3 H285696 10.257 4.594 9.991 -1.4297 0.3039 -0.2312 58545TIP3 OH285697 1.014 0.170 13.918 -0.6470 -0.3310 0.0420 58545TIP3 H185698 1.018 0.164 13.823 -0.4306 0.2880 0.0115 58545TIP3 H285699 1.050 0.256 13.939 -0.0640 -0.7290 0.7271 58546TIP3 OH285700 2.792 4.870 13.222 -0.2392 -0.4763 0.3422 58546TIP3 H185701 2.764 4.895 13.310 -1.8296 0.6978 -0.4368 58546TIP3 H285702 2.745 4.930 13.164 2.3448 0.1847 -1.2519 58547TIP3 OH285703 2.149 0.153 8.036 -0.0619 -0.2725 -0.1602 58547TIP3 H185704 2.139 0.155 7.941 1.3987 1.2005 -0.3204 58547TIP3 H285705 2.238 0.120 8.051 -0.1239 -0.1053 0.6711 58548TIP3 OH285706 8.534 1.673 14.198 -0.2626 0.0840 -0.5443 58548TIP3 H185707 8.513 1.642 14.110 0.1647 0.7926 -0.9006 58548TIP3 H285708 8.449 1.695 14.236 -0.4520 -0.2636 -0.7564 58549TIP3 OH285709 2.519 5.927 11.347 0.2083 -0.0485 0.0747 58549TIP3 H185710 2.555 6.013 11.326 -0.6067 0.5528 1.0695 58549TIP3 H285711 2.522 5.923 11.443 -0.4065 -0.8524 0.0632 58550TIP3 OH285712 3.532 0.967 12.677 0.0379 -0.1103 0.2077 58550TIP3 H185713 3.559 0.974 12.769 -2.0502 -2.3491 1.1054 58550TIP3 H285714 3.613 0.981 12.627 0.9646 2.7491 2.2492 58551TIP3 OH285715 9.028 3.569 10.259 -0.0386 0.2020 0.0526 58551TIP3 H185716 9.090 3.502 10.231 -2.0814 -1.5304 -0.5097 58551TIP3 H285717 8.998 3.539 10.345 -0.4049 0.8314 0.1514 58552TIP3 OH285718 1.182 3.201 7.674 -0.1064 0.1091 -0.1441 58552TIP3 H185719 1.181 3.106 7.667 -0.4804 0.1405 -0.6144 58552TIP3 H285720 1.235 3.220 7.752 -2.2090 -0.5728 1.5459 58553TIP3 OH285721 4.741 1.277 14.399 0.0715 0.2583 0.2751 58553TIP3 H185722 4.755 1.270 14.494 -0.5557 0.1825 0.3631 58553TIP3 H285723 4.675 1.346 14.390 0.5696 0.6866 -0.1420 58554TIP3 OH285724 0.395 10.980 10.181 0.4390 0.2980 -0.5589 58554TIP3 H185725 0.475 10.929 10.195 1.8587 2.3287 -0.9504 58554TIP3 H285726 0.416 11.039 10.109 -0.7992 2.1115 0.4920 58555TIP3 OH285727 0.118 4.315 12.753 0.4286 0.3722 -0.2155 58555TIP3 H185728 0.164 4.331 12.835 1.8433 0.1560 -0.9421 58555TIP3 H285729 0.142 4.389 12.697 -0.0208 0.1984 -0.6495 58556TIP3 OH285730 2.719 2.501 10.591 0.4395 0.5511 -0.2812 58556TIP3 H185731 2.691 2.535 10.505 0.4047 -0.1548 -0.5549 58556TIP3 H285732 2.652 2.436 10.613 0.8914 0.1493 -0.0947 58557TIP3 OH285733 3.747 3.264 14.546 -0.0327 -1.1374 -0.1446 58557TIP3 H185734 3.739 3.227 14.634 -0.1118 -1.1548 -0.1590 58557TIP3 H285735 3.815 3.211 14.504 -0.4356 -1.5310 -0.3048 58558TIP3 OH285736 5.798 11.274 11.879 -0.0415 -0.0710 -0.0806 58558TIP3 H185737 5.814 11.293 11.972 -1.5047 -1.2139 0.4583 58558TIP3 H285738 5.869 11.318 11.833 0.6846 0.5988 1.5740 58559TIP3 OH285739 3.192 10.584 9.075 0.6585 0.0830 0.1188 58559TIP3 H185740 3.229 10.497 9.093 0.8034 0.2316 0.5290 58559TIP3 H285741 3.233 10.611 8.992 0.5488 -0.2743 -0.0549 58560TIP3 OH285742 6.741 7.397 14.378 -0.5853 -0.0817 -0.4236 58560TIP3 H185743 6.832 7.368 14.383 -0.5596 0.1068 0.4622 58560TIP3 H285744 6.746 7.485 14.342 -0.4720 -0.2846 -0.9172 58561TIP3 OH285745 5.883 2.086 15.173 0.3498 0.2524 0.1660 58561TIP3 H185746 5.944 2.069 15.102 3.7639 -1.3998 3.1601 58561TIP3 H285747 5.866 2.000 15.212 0.5853 1.2691 2.7415 58562TIP3 OH285748 11.439 8.956 13.085 -0.1103 0.4324 0.2382 58562TIP3 H185749 11.492 9.035 13.095 -0.5190 0.6372 0.8829 58562TIP3 H285750 11.495 8.895 13.037 0.4071 0.9285 0.2077 58563TIP3 OH285751 1.882 8.638 12.952 -0.1682 0.4810 0.2454 58563TIP3 H185752 1.844 8.700 13.015 1.2042 0.1114 1.5056 58563TIP3 H285753 1.968 8.674 12.932 0.0227 -0.2148 -0.2207 58564TIP3 OH285754 5.562 0.899 7.896 0.0789 0.0749 -0.3037 58564TIP3 H185755 5.535 0.909 7.987 -0.0076 -1.9471 -0.0660 58564TIP3 H285756 5.499 0.838 7.858 1.5220 -1.0309 -1.0279 58565TIP3 OH285757 10.655 2.567 14.327 0.2818 -0.5347 0.2908 58565TIP3 H185758 10.736 2.616 14.316 0.2695 -0.4385 0.6214 58565TIP3 H285759 10.586 2.628 14.305 0.2107 -0.0818 1.6570 58566TIP3 OH285760 1.789 9.049 13.324 -0.2719 0.2350 0.4059 58566TIP3 H185761 1.719 9.107 13.352 1.8456 2.3189 1.7715 58566TIP3 H285762 1.814 9.081 13.237 -0.2981 0.1642 0.3714 58567TIP3 OH285763 5.080 3.966 11.999 -0.0838 0.3578 0.3083 58567TIP3 H185764 5.044 4.047 11.961 -0.6236 0.5291 1.1694 58567TIP3 H285765 5.173 3.985 12.013 0.0485 0.4218 -0.5490 58568TIP3 OH285766 5.762 2.920 12.123 0.3398 -0.1398 0.2137 58568TIP3 H185767 5.747 3.007 12.087 -0.1961 1.0814 3.1035 58568TIP3 H285768 5.844 2.927 12.172 -0.2258 -0.9033 1.3406 58569TIP3 OH285769 2.663 10.969 11.418 -0.1127 -0.1641 0.3486 58569TIP3 H185770 2.670 11.045 11.476 1.9570 0.9717 -1.2316 58569TIP3 H285771 2.740 10.916 11.439 0.2859 -0.0844 -0.8506 58570TIP3 OH285772 8.192 0.296 8.516 -0.3842 -0.9227 0.0618 58570TIP3 H185773 8.269 0.263 8.562 0.2454 -0.3190 -0.5271 58570TIP3 H285774 8.157 0.365 8.572 0.3476 -0.2256 -0.3209 58571TIP3 OH285775 4.551 6.495 10.808 0.4323 -0.1158 -0.4253 58571TIP3 H185776 4.498 6.424 10.773 0.0714 0.6814 -1.5512 58571TIP3 H285777 4.580 6.463 10.894 -3.1958 0.0119 1.0565 58572TIP3 OH285778 3.632 5.702 8.608 0.0614 0.4512 -0.4453 58572TIP3 H185779 3.707 5.743 8.565 -0.1830 1.1034 -0.2558 58572TIP3 H285780 3.668 5.664 8.688 0.3975 -0.2197 -0.9015 58573TIP3 OH285781 11.098 4.784 10.362 0.2582 0.0613 -0.0807 58573TIP3 H185782 11.123 4.699 10.400 -2.1520 -0.9324 -0.5469 58573TIP3 H285783 11.101 4.845 10.435 -0.6789 -1.0264 0.9058 58574TIP3 OH285784 2.258 0.414 14.603 -0.0327 0.0278 0.6042 58574TIP3 H185785 2.262 0.477 14.675 1.9925 0.1748 0.4308 58574TIP3 H285786 2.283 0.331 14.643 1.7957 0.2409 -0.0102 58575TIP3 OH285787 4.483 11.373 14.317 -0.4854 0.1082 -0.5069 58575TIP3 H185788 4.415 11.434 14.287 0.0638 -0.0650 -2.2109 58575TIP3 H285789 4.498 11.396 14.409 -2.2678 0.6757 -0.3177 58576TIP3 OH285790 7.275 7.087 13.780 0.0207 -0.5641 -0.3610 58576TIP3 H185791 7.275 7.084 13.684 1.7923 2.9282 -0.6224 58576TIP3 H285792 7.213 7.157 13.802 -1.8721 -2.6248 1.2468 58577TIP3 OH285793 5.338 9.463 11.859 -0.2085 0.3447 0.3329 58577TIP3 H185794 5.271 9.400 11.832 -0.2803 1.0605 -1.2924 58577TIP3 H285795 5.421 9.421 11.836 -0.2457 0.7215 -0.5179 58578TIP3 OH285796 0.516 2.923 10.802 -0.0866 0.0162 -0.0383 58578TIP3 H185797 0.583 2.874 10.850 -0.8860 -1.9940 -0.8631 58578TIP3 H285798 0.434 2.902 10.846 -0.2925 2.2150 0.7759 58579TIP3 OH285799 4.731 0.797 12.447 -0.7767 0.0899 0.4150 58579TIP3 H185800 4.636 0.810 12.450 -0.7587 1.0477 -1.3130 58579TIP3 H285801 4.767 0.885 12.441 0.1166 -0.3052 -0.3989 58580TIP3 OH285802 10.041 2.420 12.707 0.3031 -0.2181 -0.5010 58580TIP3 H185803 10.016 2.449 12.619 0.6786 -1.0458 -0.8872 58580TIP3 H285804 9.965 2.440 12.762 -0.9568 -2.0554 -1.5039 58581TIP3 OH285805 6.102 3.189 11.773 0.1871 -0.2208 0.3685 58581TIP3 H185806 6.019 3.206 11.817 0.6409 1.0786 0.7758 58581TIP3 H285807 6.160 3.259 11.804 0.8652 0.0484 -1.3886 58582TIP3 OH285808 3.003 4.113 14.500 0.4316 0.2895 0.4625 58582TIP3 H185809 2.923 4.151 14.536 0.2446 -1.1050 1.5906 58582TIP3 H285810 2.974 4.035 14.452 1.0187 0.3271 0.0281 58583TIP3 OH285811 4.306 1.078 8.651 0.7244 0.2175 -0.2180 58583TIP3 H185812 4.349 1.045 8.572 -1.1848 0.2069 -1.3116 58583TIP3 H285813 4.294 1.172 8.635 0.2848 0.2077 0.0286 58584TIP3 OH285814 7.995 2.799 12.492 -0.1001 0.4289 0.2293 58584TIP3 H185815 7.952 2.777 12.410 -0.3962 2.7527 -0.3262 58584TIP3 H285816 8.086 2.819 12.468 -0.5605 2.6448 0.1348 58585TIP3 OH285817 7.468 0.574 14.338 0.6778 -0.1243 -0.6838 58585TIP3 H185818 7.429 0.577 14.425 1.3314 -2.8779 -0.1765 58585TIP3 H285819 7.547 0.627 14.346 1.2953 -1.1756 0.7829 58586TIP3 OH285820 6.597 8.857 11.110 -0.1171 -0.1101 0.3073 58586TIP3 H185821 6.618 8.943 11.144 -1.4816 -0.6206 2.6235 58586TIP3 H285822 6.666 8.800 11.145 -0.2442 -0.2574 0.3201 58587TIP3 OH285823 0.121 3.358 10.843 0.2394 0.3891 -0.6014 58587TIP3 H185824 0.037 3.325 10.875 2.0965 -0.3816 4.4316 58587TIP3 H285825 0.124 3.449 10.875 1.7257 0.0042 0.4432 58588TIP3 OH285826 4.615 3.535 10.033 -0.0415 0.1069 -0.6131 58588TIP3 H185827 4.578 3.606 9.981 0.3899 2.4879 2.0904 58588TIP3 H285828 4.691 3.505 9.983 0.3354 2.2359 -1.4032 58589TIP3 OH285829 4.078 10.511 13.557 -0.2869 -0.2123 -0.1549 58589TIP3 H185830 4.116 10.597 13.540 -1.4633 0.3872 0.1669 58589TIP3 H285831 4.072 10.506 13.652 -2.8178 0.5749 -0.1865 58590TIP3 OH285832 7.778 10.459 13.541 0.0367 0.0518 0.2838 58590TIP3 H185833 7.822 10.374 13.541 1.4087 0.6731 -1.8669 58590TIP3 H285834 7.688 10.439 13.563 0.5897 -1.8039 1.0376 58591TIP3 OH285835 4.825 0.595 14.847 -0.0708 -0.0313 -0.1666 58591TIP3 H185836 4.919 0.612 14.840 0.0919 -0.7162 0.2317 58591TIP3 H285837 4.805 0.610 14.940 -0.0089 -1.4724 0.1093 58592TIP3 OH285838 9.235 1.973 9.435 0.2635 -0.4422 0.1211 58592TIP3 H185839 9.173 2.026 9.386 -0.6333 -1.4676 0.0950 58592TIP3 H285840 9.192 1.888 9.445 2.1825 -1.6325 -1.0437 58593TIP3 OH285841 6.964 8.244 8.531 0.0101 0.8250 0.8535 58593TIP3 H185842 6.872 8.228 8.552 -0.1144 -0.5472 -0.4937 58593TIP3 H285843 6.961 8.311 8.462 0.2167 2.7345 2.6126 58594TIP3 OH285844 7.589 2.055 10.600 -0.4812 -0.3051 0.1783 58594TIP3 H185845 7.637 2.085 10.678 -0.4370 -0.6070 0.2725 58594TIP3 H285846 7.647 1.989 10.561 -1.5014 -1.8950 1.2086 58595TIP3 OH285847 5.470 3.338 8.989 0.4326 0.6135 -0.1443 58595TIP3 H185848 5.471 3.433 8.979 -1.1472 0.7498 0.6719 58595TIP3 H285849 5.444 3.305 8.903 2.6621 0.7652 -0.9508 58596TIP3 OH285850 7.404 1.008 8.628 -0.0072 -0.0482 0.2244 58596TIP3 H185851 7.315 1.031 8.655 -0.4576 -0.0381 -1.1536 58596TIP3 H285852 7.393 0.928 8.575 1.0216 -1.0311 1.4224 58597TIP3 OH285853 1.402 8.469 13.839 0.4621 -0.1889 -0.0870 58597TIP3 H185854 1.448 8.477 13.755 -0.8657 -2.2417 -1.0970 58597TIP3 H285855 1.309 8.478 13.816 0.1649 2.0221 1.6237 58598TIP3 OH285856 7.805 2.758 10.163 -0.1244 0.9280 -0.0956 58598TIP3 H185857 7.719 2.744 10.205 0.6767 -0.8312 1.0916 58598TIP3 H285858 7.799 2.710 10.081 -0.8662 2.3416 -0.9037 58599TIP3 OH285859 9.253 4.068 13.101 -0.4432 0.6364 -0.1630 58599TIP3 H185860 9.200 3.988 13.094 -1.2168 0.8999 1.8123 58599TIP3 H285861 9.337 4.046 13.061 -0.4573 -1.3579 0.7934 58600TIP3 OH285862 10.396 10.692 14.425 0.1709 0.3943 0.0048 58600TIP3 H185863 10.370 10.710 14.516 -0.0854 -0.6511 0.1499 58600TIP3 H285864 10.335 10.626 14.395 0.9098 -0.0414 -0.5828 58601TIP3 OH285865 7.677 10.836 12.301 0.5553 0.4500 0.0561 58601TIP3 H185866 7.599 10.892 12.299 1.5418 1.9309 0.8627 58601TIP3 H285867 7.644 10.750 12.328 -0.9049 0.8213 -0.4599 58602TIP3 OH285868 10.680 10.856 14.267 0.2572 0.0558 -0.1581 58602TIP3 H185869 10.686 10.865 14.362 1.2241 0.1696 -0.2250 58602TIP3 H285870 10.700 10.943 14.233 1.8876 -0.4318 -0.5203 58603TIP3 OH285871 6.475 10.591 12.639 0.1754 0.4279 0.4206 58603TIP3 H185872 6.470 10.685 12.654 2.4867 1.0880 -2.0271 58603TIP3 H285873 6.385 10.563 12.626 -0.8257 1.7374 3.5639 58604TIP3 OH285874 4.488 10.547 13.073 0.1449 0.0149 -0.3942 58604TIP3 H185875 4.403 10.554 13.116 0.9153 -1.3739 1.4898 58604TIP3 H285876 4.529 10.632 13.086 -0.1403 0.0105 0.5626 58605TIP3 OH285877 0.302 4.269 9.704 0.3792 0.6409 -0.0315 58605TIP3 H185878 0.331 4.226 9.785 0.8676 2.5517 0.8622 58605TIP3 H285879 0.289 4.360 9.729 0.3524 1.2407 -2.0847 58606TIP3 OH285880 3.345 8.883 11.257 0.2314 0.0197 0.1352 58606TIP3 H185881 3.339 8.839 11.342 0.1659 1.9628 1.1900 58606TIP3 H285882 3.254 8.897 11.231 0.2557 0.0382 0.0601 58607TIP3 OH285883 5.880 8.224 13.642 0.4704 0.0348 0.0841 58607TIP3 H185884 5.881 8.264 13.555 -0.7035 1.3272 0.6453 58607TIP3 H285885 5.888 8.130 13.624 1.0605 0.3240 -1.3690 58608TIP3 OH285886 11.288 4.554 13.596 -0.0532 -0.2522 0.1743 58608TIP3 H185887 11.295 4.617 13.668 -1.6751 -0.6518 0.7260 58608TIP3 H285888 11.304 4.469 13.637 -2.6995 -0.6714 0.4988 58609TIP3 OH285889 10.575 9.886 9.979 -0.2283 0.4092 0.3824 58609TIP3 H185890 10.538 9.959 9.929 1.0959 1.4035 0.7994 58609TIP3 H285891 10.523 9.883 10.060 -1.1652 -0.0063 -0.2178 58610TIP3 OH285892 5.526 6.675 11.221 0.6285 -0.3016 0.2445 58610TIP3 H185893 5.559 6.725 11.146 1.7698 -0.6632 0.4817 58610TIP3 H285894 5.591 6.690 11.290 0.7932 -1.7871 0.4403 58611TIP3 OH285895 1.034 11.396 11.692 -0.1456 -0.0860 0.0617 58611TIP3 H185896 1.124 11.387 11.722 -0.4969 -0.7501 0.9568 58611TIP3 H285897 1.042 11.411 11.598 0.9171 0.6184 0.2442 58612TIP3 OH285898 8.510 2.040 13.249 0.3577 0.0993 -0.0574 58612TIP3 H185899 8.557 2.108 13.298 0.7041 0.1773 -0.4890 58612TIP3 H285900 8.493 2.079 13.163 -0.3782 0.0176 0.0424 58613TIP3 OH285901 11.109 8.659 11.751 0.3154 -0.0091 0.6872 58613TIP3 H185902 11.083 8.636 11.662 -0.7189 -0.3331 1.0619 58613TIP3 H285903 11.197 8.622 11.760 0.7054 0.6118 -0.4105 58614TIP3 OH285904 6.208 1.250 10.894 -0.5708 -0.3535 0.0799 58614TIP3 H185905 6.117 1.272 10.874 -0.4933 0.0955 0.1899 58614TIP3 H285906 6.202 1.189 10.967 -0.7591 1.3603 1.5961 58615TIP3 OH285907 2.833 2.876 10.840 -0.6193 -0.2873 -0.0501 58615TIP3 H185908 2.871 2.818 10.906 2.0102 2.2856 0.9183 58615TIP3 H285909 2.894 2.872 10.766 -0.5253 0.9563 -0.0704 58616TIP3 OH285910 8.840 0.607 13.420 -0.0545 -0.0326 -0.3555 58616TIP3 H185911 8.934 0.620 13.407 0.1884 -1.6011 -0.3871 58616TIP3 H285912 8.799 0.651 13.345 0.8458 -1.7762 -1.9420 58617TIP3 OH285913 8.429 11.355 12.948 0.3844 0.2001 -0.6018 58617TIP3 H185914 8.373 11.410 13.003 -0.3647 -1.8985 0.8488 58617TIP3 H285915 8.372 11.284 12.918 1.9019 -1.2095 -0.2709 58618TIP3 OH285916 2.459 8.420 10.123 -0.2285 -0.1241 -0.3567 58618TIP3 H185917 2.405 8.478 10.176 -0.9756 -1.5083 0.4436 58618TIP3 H285918 2.494 8.356 10.185 1.0903 -0.1751 -1.1166 58619TIP3 OH285919 3.906 2.962 13.645 0.1045 0.0773 -0.6922 58619TIP3 H185920 3.909 3.046 13.691 -0.0702 -0.4966 0.3913 58619TIP3 H285921 3.822 2.964 13.598 -0.8286 -0.2695 0.8942 58620TIP3 OH285922 8.877 0.370 7.774 0.3132 -0.2309 0.2037 58620TIP3 H185923 8.926 0.405 7.848 0.0786 1.3839 -0.3792 58620TIP3 H285924 8.914 0.413 7.697 -2.3037 1.4739 -0.2226 58621TIP3 OH285925 11.353 9.191 8.135 -0.2292 -0.7086 -0.4952 58621TIP3 H185926 11.299 9.253 8.185 0.6311 0.2217 -0.6827 58621TIP3 H285927 11.304 9.176 8.055 -0.3313 -0.0542 -0.5629 58622TIP3 OH285928 10.043 2.859 13.667 0.3214 0.2784 0.0774 58622TIP3 H185929 9.948 2.854 13.664 -0.1337 2.8034 3.6810 58622TIP3 H285930 10.064 2.949 13.642 1.5046 0.4388 1.5003 58623TIP3 OH285931 5.465 10.554 14.530 0.1621 -0.6208 0.5110 58623TIP3 H185932 5.482 10.627 14.589 -0.5779 -0.9074 1.1016 58623TIP3 H285933 5.460 10.477 14.587 1.1599 -1.1766 -0.1272 58624TIP3 OH285934 8.461 4.154 7.987 -0.5893 0.0291 0.7124 58624TIP3 H185935 8.454 4.074 7.935 -2.5306 0.6133 -0.0114 58624TIP3 H285936 8.371 4.175 8.011 -0.0710 1.7786 1.2511 58625TIP3 OH285937 10.712 0.356 7.766 0.1136 -0.2364 -0.7225 58625TIP3 H185938 10.784 0.304 7.729 0.8636 0.0659 0.2840 58625TIP3 H285939 10.656 0.375 7.691 0.9605 -0.6700 -1.4876 58626TIP3 OH285940 6.787 5.914 12.277 -0.1175 0.5929 -0.0021 58626TIP3 H185941 6.729 5.839 12.292 0.0613 0.0190 -1.8384 58626TIP3 H285942 6.739 5.969 12.215 1.2734 0.0279 -1.6830 58627TIP3 OH285943 10.335 2.122 10.673 0.4392 -0.4993 -0.0595 58627TIP3 H185944 10.426 2.124 10.701 1.2676 0.8611 -2.5255 58627TIP3 H285945 10.307 2.213 10.675 -0.8681 -0.8947 0.6121 58628TIP3 OH285946 1.098 7.556 9.353 0.3607 0.4537 0.6084 58628TIP3 H185947 1.014 7.554 9.307 0.7643 0.2823 -0.1302 58628TIP3 H285948 1.152 7.616 9.302 1.1403 -0.4985 0.2892 58629TIP3 OH285949 3.584 0.490 13.701 -0.1786 0.1310 0.3257 58629TIP3 H185950 3.509 0.457 13.651 -1.6303 -1.1102 3.0779 58629TIP3 H285951 3.657 0.436 13.673 -1.4926 -2.2960 1.2096 58630TIP3 OH285952 9.532 6.160 10.578 0.5466 0.1029 -0.4346 58630TIP3 H185953 9.447 6.120 10.598 0.2579 1.2903 0.8377 58630TIP3 H285954 9.511 6.250 10.553 1.2203 -0.3509 -2.9183 58631TIP3 OH285955 2.349 3.354 12.088 0.6206 0.1845 -0.3966 58631TIP3 H185956 2.321 3.409 12.015 -0.8309 0.8846 0.6389 58631TIP3 H285957 2.394 3.415 12.148 -3.4507 1.1118 2.1444 58632TIP3 OH285958 10.333 3.339 10.457 -0.1236 -0.0027 0.2768 58632TIP3 H185959 10.427 3.334 10.437 0.0771 0.6913 1.0181 58632TIP3 H285960 10.324 3.419 10.508 -0.7519 -1.2566 2.2492 58633TIP3 OH285961 0.969 0.649 14.780 0.8465 -0.1840 -0.6475 58633TIP3 H185962 0.985 0.727 14.833 1.7237 -1.4177 0.9964 58633TIP3 H285963 0.890 0.610 14.817 0.8445 -0.4786 -0.9560 58634TIP3 OH285964 8.976 8.981 14.701 0.2421 -0.3590 0.4491 58634TIP3 H185965 8.950 8.970 14.609 0.5452 -0.1702 0.3402 58634TIP3 H285966 8.967 8.893 14.739 1.0403 -0.6380 -0.0021 58635TIP3 OH285967 8.693 9.819 9.438 0.7434 0.5110 0.2184 58635TIP3 H185968 8.695 9.912 9.464 0.7503 0.8500 -0.9221 58635TIP3 H285969 8.631 9.778 9.498 -2.4741 2.0840 -1.7425 58636TIP3 OH285970 10.945 6.765 9.639 -0.0839 0.4488 -0.0420 58636TIP3 H185971 10.973 6.726 9.556 1.9079 -0.2198 0.8685 58636TIP3 H285972 10.899 6.845 9.615 -2.0463 -1.1240 -1.8741 58637TIP3 OH285973 3.108 11.015 11.320 0.4307 -0.0929 0.6672 58637TIP3 H185974 3.164 11.064 11.259 0.0079 1.1099 1.2090 58637TIP3 H285975 3.079 11.081 11.384 -2.3479 -0.4582 -0.1015 58638TIP3 OH285976 1.304 0.262 8.270 -0.2244 -0.2103 0.0015 58638TIP3 H185977 1.359 0.185 8.286 0.3033 -0.1363 -1.3164 58638TIP3 H285978 1.339 0.300 8.190 -1.1158 0.8409 0.0905 58639TIP3 OH285979 4.678 6.647 14.012 -0.2337 0.1851 -0.9657 58639TIP3 H185980 4.765 6.679 13.990 0.1762 -0.5624 -0.4910 58639TIP3 H285981 4.669 6.664 14.106 -1.3243 1.8902 -1.3439 58640TIP3 OH285982 6.834 4.219 13.455 -0.4170 -0.6475 -0.3157 58640TIP3 H185983 6.747 4.203 13.417 -1.2664 3.9846 -0.9114 58640TIP3 H285984 6.891 4.235 13.380 0.2973 -1.0586 0.1327 58641TIP3 OH285985 1.007 2.445 11.392 0.1554 -0.3064 -0.2497 58641TIP3 H185986 0.922 2.432 11.350 -0.2891 -0.0108 0.5317 58641TIP3 H285987 1.006 2.386 11.467 0.7578 -0.5010 -0.3876 58642TIP3 OH285988 9.313 3.536 14.751 -0.2232 0.1863 0.0086 58642TIP3 H185989 9.328 3.508 14.661 0.4136 1.0700 -0.1738 58642TIP3 H285990 9.357 3.470 14.804 -0.3873 -0.2023 -0.3282 58643TIP3 OH285991 2.463 1.750 11.388 -0.0971 0.0533 -0.2429 58643TIP3 H185992 2.413 1.776 11.465 0.0874 3.6323 -1.1277 58643TIP3 H285993 2.554 1.750 11.417 -0.1023 0.4969 -0.2152 58644TIP3 OH285994 3.335 3.957 8.153 -0.5482 -0.1104 0.5529 58644TIP3 H185995 3.254 3.907 8.152 -0.1534 -0.8395 2.0825 58644TIP3 H285996 3.312 4.040 8.196 -0.1447 -1.0508 2.7213 58645TIP3 OH285997 6.278 1.624 13.320 0.5858 0.0687 0.3127 58645TIP3 H185998 6.295 1.709 13.280 2.4656 0.2817 1.4240 58645TIP3 H285999 6.307 1.560 13.255 2.8383 0.3988 0.8811 58646TIP3 OH286000 0.867 6.916 14.598 0.2050 0.8026 0.3975 58646TIP3 H186001 0.919 6.835 14.591 0.6583 1.2116 -1.4574 58646TIP3 H286002 0.931 6.986 14.586 -0.1462 1.4856 2.2379 58647TIP3 OH286003 6.436 5.046 9.858 0.0859 -0.0956 0.1759 58647TIP3 H186004 6.525 5.077 9.868 -0.6227 2.0142 0.4968 58647TIP3 H286005 6.398 5.101 9.790 -0.9814 -0.9336 0.0477 58648TIP3 OH286006 5.782 3.906 10.458 0.6168 -0.0743 -0.0843 58648TIP3 H186007 5.868 3.948 10.459 0.5848 0.0712 2.0832 58648TIP3 H286008 5.782 3.851 10.536 -0.7433 -1.1956 -0.8390 58649TIP3 OH286009 11.546 7.753 11.539 -0.5717 -0.8849 -0.2164 58649TIP3 H186010 11.632 7.738 11.578 -0.9015 -0.5674 0.6720 58649TIP3 H286011 11.521 7.841 11.568 -1.1605 -0.9426 -0.5272 58650TIP3 OH286012 8.911 5.319 8.292 -0.2207 0.0872 -0.2724 58650TIP3 H186013 8.824 5.356 8.275 -0.6518 0.0332 1.6108 58650TIP3 H286014 8.909 5.234 8.249 -0.4744 0.7767 -1.6832 58651TIP3 OH286015 1.193 8.497 12.741 0.0498 0.4166 -0.6996 58651TIP3 H186016 1.210 8.546 12.821 0.3617 -0.1771 -0.3940 58651TIP3 H286017 1.201 8.561 12.670 0.2553 0.8403 -0.2920 58652TIP3 OH286018 7.881 1.577 12.218 0.1422 0.1339 0.3152 58652TIP3 H186019 7.787 1.574 12.200 0.0633 -0.1426 0.7600 58652TIP3 H286020 7.915 1.495 12.181 0.4322 0.8251 -1.0271 58653TIP3 OH286021 6.115 9.443 10.075 0.1584 -0.0107 -0.2826 58653TIP3 H186022 6.055 9.460 10.148 -1.0076 -1.2229 -0.9099 58653TIP3 H286023 6.198 9.482 10.102 0.3248 -2.0348 2.5520 58654TIP3 OH286024 9.213 3.661 13.966 0.1628 0.1390 -0.4128 58654TIP3 H186025 9.304 3.661 13.993 0.4131 -0.2862 -1.2341 58654TIP3 H286026 9.179 3.577 13.995 -0.6084 1.1301 1.8747 58655TIP3 OH286027 8.522 11.366 8.334 0.5093 -0.7524 0.1142 58655TIP3 H186028 8.566 11.394 8.415 0.8345 0.5130 -0.4679 58655TIP3 H286029 8.580 11.300 8.297 0.8156 -0.6875 0.4719 58656TIP3 OH286030 8.598 1.223 8.213 -0.1745 -0.3117 0.0679 58656TIP3 H186031 8.519 1.275 8.226 0.1419 0.8050 -2.1266 58656TIP3 H286032 8.638 1.219 8.300 -1.0140 1.7822 0.6084 58657TIP3 OH286033 1.293 3.397 12.371 0.7232 0.3775 0.3833 58657TIP3 H186034 1.265 3.313 12.407 0.5381 0.4943 0.5153 58657TIP3 H286035 1.377 3.415 12.415 0.9165 0.1190 0.1285 58658TIP3 OH286036 7.478 5.772 11.953 -0.1505 0.0425 -0.0797 58658TIP3 H186037 7.399 5.751 11.903 0.9309 -1.6028 -1.1504 58658TIP3 H286038 7.502 5.690 11.996 0.1474 0.9025 1.4987 58659TIP3 OH286039 7.377 10.113 13.286 0.5078 -0.2039 0.2840 58659TIP3 H186040 7.466 10.142 13.267 0.0740 0.8404 -0.2505 58659TIP3 H286041 7.321 10.168 13.231 -0.4498 -1.1468 0.2584 58660TIP3 OH286042 0.821 5.998 13.317 -0.0664 -0.7687 0.0723 58660TIP3 H186043 0.730 6.014 13.293 0.9634 2.1612 -2.5560 58660TIP3 H286044 0.855 6.084 13.341 2.0940 -1.7298 0.7178 58661TIP3 OH286045 10.058 8.488 10.439 0.2059 0.5565 -0.3198 58661TIP3 H186046 10.068 8.468 10.346 0.3259 -0.8059 -0.0358 58661TIP3 H286047 10.138 8.454 10.479 0.2715 1.3663 0.2523 58662TIP3 OH286048 7.171 6.273 14.256 -0.3436 -0.0585 0.5674 58662TIP3 H186049 7.240 6.240 14.198 0.4617 0.6764 1.0671 58662TIP3 H286050 7.091 6.264 14.206 0.1605 -0.6595 -0.1514 58663TIP3 OH286051 4.854 1.200 12.755 0.3713 0.1390 -0.0256 58663TIP3 H186052 4.880 1.290 12.775 1.2413 -0.1248 0.0713 58663TIP3 H286053 4.929 1.163 12.708 -0.4788 -0.1496 -1.2069 58664TIP3 OH286054 2.606 8.788 14.475 -0.2812 -0.5579 0.3191 58664TIP3 H186055 2.536 8.748 14.424 -1.0370 0.0227 0.8690 58664TIP3 H286056 2.616 8.730 14.551 -0.8654 -0.1321 0.7386 58665TIP3 OH286057 0.328 6.114 13.344 0.4052 0.3668 0.1359 58665TIP3 H186058 0.298 6.163 13.420 -0.9732 -0.4810 0.1676 58665TIP3 H286059 0.289 6.027 13.354 -0.9038 0.6004 -2.1560 58666TIP3 OH286060 7.069 11.225 14.890 -0.2484 0.0319 -0.0496 58666TIP3 H186061 7.004 11.296 14.881 -0.7038 -0.3660 0.0634 58666TIP3 H286062 7.097 11.230 14.981 0.1376 0.4218 -0.1847 58667TIP3 OH286063 8.610 1.558 12.786 0.0620 0.0142 0.0508 58667TIP3 H186064 8.522 1.529 12.759 0.6065 -0.3410 -1.4807 58667TIP3 H286065 8.650 1.480 12.823 0.3370 -0.3282 -0.9245 58668TIP3 OH286066 6.557 2.288 7.726 0.0369 -0.2922 -0.1244 58668TIP3 H186067 6.621 2.237 7.678 -1.4121 0.1394 -2.7030 58668TIP3 H286068 6.589 2.378 7.721 -0.4860 -0.1450 -0.9758 58669TIP3 OH286069 6.179 4.737 10.997 0.4546 0.6157 0.3115 58669TIP3 H186070 6.208 4.828 10.990 0.5423 0.5072 -0.9363 58669TIP3 H286071 6.084 4.741 10.988 0.4213 0.6167 0.6477 58670TIP3 OH286072 2.705 3.332 12.354 -0.0376 0.7891 0.6650 58670TIP3 H186073 2.793 3.338 12.393 -1.2070 0.1433 3.6677 58670TIP3 H286074 2.659 3.409 12.387 -0.6681 1.0934 -0.8427 58671TIP3 OH286075 8.702 2.373 10.143 0.0814 0.1136 0.2945 58671TIP3 H186076 8.694 2.278 10.136 0.7305 0.1101 -0.4678 58671TIP3 H286077 8.795 2.390 10.132 0.0260 0.8121 0.8564 58672TIP3 OH286078 1.221 1.283 14.240 0.3747 0.4526 -0.3440 58672TIP3 H186079 1.205 1.256 14.149 0.2972 2.0493 -0.8385 58672TIP3 H286080 1.277 1.214 14.276 -0.1156 -0.5357 -1.3942 58673TIP3 OH286081 1.287 10.551 10.925 -0.1061 -0.5107 -0.9693 58673TIP3 H186082 1.291 10.638 10.963 1.3793 -0.3203 -1.4839 58673TIP3 H286083 1.197 10.522 10.940 -0.3167 0.6454 0.2088 58674TIP3 OH286084 7.805 5.483 11.615 -0.5077 0.6102 -0.0924 58674TIP3 H186085 7.716 5.485 11.650 -0.5599 1.1473 -0.2421 58674TIP3 H286086 7.799 5.428 11.537 -0.8932 1.3130 -0.5724 58675TIP3 OH286087 3.409 2.296 8.183 0.6954 0.3507 0.8392 58675TIP3 H186088 3.452 2.224 8.137 1.4461 1.0242 0.4527 58675TIP3 H286089 3.435 2.374 8.134 1.2438 1.0579 2.2194 58676TIP3 OH286090 2.780 6.171 12.321 0.2334 0.0668 0.4889 58676TIP3 H186091 2.733 6.245 12.360 0.8077 0.4027 0.5600 58676TIP3 H286092 2.713 6.104 12.309 -0.3230 0.6350 0.3251 58677TIP3 OH286093 2.098 0.778 9.116 -0.1692 0.4940 -0.1453 58677TIP3 H186094 2.069 0.711 9.178 -1.0628 1.0149 0.0062 58677TIP3 H286095 2.193 0.764 9.109 -0.4414 -1.2873 -0.7134 58678TIP3 OH286096 8.577 6.474 8.919 -0.5519 -0.0341 0.1024 58678TIP3 H186097 8.617 6.446 9.002 -0.1141 2.7374 0.9293 58678TIP3 H286098 8.516 6.403 8.897 0.7834 -1.7871 1.7068 58679TIP3 OH286099 1.872 5.327 9.762 0.4197 0.3873 1.4003 58679TIP3 H186100 1.779 5.332 9.784 0.4444 -0.6783 1.7879 58679TIP3 H286101 1.899 5.240 9.791 1.5050 0.6274 1.1471 58680TIP3 OH286102 3.060 3.517 11.759 -0.2467 0.5880 -0.2899 58680TIP3 H186103 3.105 3.499 11.677 -1.5988 0.2344 -0.9837 58680TIP3 H286104 3.014 3.436 11.780 -1.3821 1.2397 -0.1517 58681TIP3 OH286105 11.211 9.425 13.353 -0.4066 0.2360 0.6136 58681TIP3 H186106 11.205 9.404 13.259 -1.5078 -0.0618 0.7347 58681TIP3 H286107 11.189 9.518 13.358 -0.7463 0.1564 0.6148 58682TIP3 OH286108 8.636 7.800 9.879 -0.2177 -0.4608 0.3916 58682TIP3 H186109 8.674 7.799 9.967 -0.1551 -2.6879 0.3950 58682TIP3 H286110 8.654 7.888 9.847 2.0298 -0.3710 1.6463 58683TIP3 OH286111 1.860 1.922 9.971 0.1960 0.1604 -0.1573 58683TIP3 H186112 1.804 1.996 9.948 -0.7500 0.1268 1.8739 58683TIP3 H286113 1.870 1.874 9.888 -0.5737 1.6188 -1.1392 58684TIP3 OH286114 4.542 9.537 14.401 0.1421 -0.0705 0.3142 58684TIP3 H186115 4.547 9.524 14.496 1.6647 0.0674 0.2884 58684TIP3 H286116 4.624 9.500 14.368 -1.4213 -2.4124 -1.2697 58685TIP3 OH286117 1.614 5.915 9.289 -0.0208 -0.0695 0.0495 58685TIP3 H186118 1.640 5.825 9.310 1.8767 0.6328 0.9174 58685TIP3 H286119 1.568 5.907 9.205 -2.6088 -2.1934 1.5074 58686TIP3 OH286120 10.887 11.030 9.063 0.2946 0.0129 -0.3710 58686TIP3 H186121 10.964 10.980 9.092 0.3522 -0.9762 -2.1086 58686TIP3 H286122 10.821 10.963 9.044 -0.2614 0.7255 -0.9862 58687TIP3 OH286123 5.312 2.006 12.858 -0.2518 0.2374 0.3069 58687TIP3 H186124 5.303 2.093 12.895 -0.2801 -0.1556 1.2499 58687TIP3 H286125 5.245 1.954 12.901 -1.7610 0.2379 -1.8808 58688TIP3 OH286126 5.491 10.347 9.646 0.2407 -0.0764 -0.0210 58688TIP3 H186127 5.444 10.285 9.702 0.2673 1.0706 1.3047 58688TIP3 H286128 5.422 10.405 9.613 0.3710 -0.1067 -0.3537 58689TIP3 OH286129 1.919 4.598 10.131 0.1188 0.2326 -0.6879 58689TIP3 H186130 1.921 4.626 10.222 1.9698 -0.9739 -0.2866 58689TIP3 H286131 1.933 4.503 10.135 -1.5682 -0.1279 -2.1581 58690TIP3 OH286132 9.969 2.757 9.534 -0.0764 0.0439 0.1989 58690TIP3 H186133 9.986 2.723 9.622 0.6793 -1.8077 -0.5946 58690TIP3 H286134 9.999 2.687 9.476 -0.3583 1.3090 -1.5421 58691TIP3 OH286135 9.298 8.677 12.234 -0.2278 -0.5362 0.0424 58691TIP3 H186136 9.390 8.653 12.238 -0.1267 -0.1647 -0.0657 58691TIP3 H286137 9.278 8.685 12.141 -0.2678 -0.2305 0.0751 58692TIP3 OH286138 7.160 6.519 11.506 -0.2247 0.1734 0.2293 58692TIP3 H186139 7.098 6.592 11.503 -1.3706 -0.7052 1.6005 58692TIP3 H286140 7.230 6.549 11.564 -0.4773 0.3350 0.4519 58693TIP3 OH286141 6.192 11.407 12.350 -0.2285 0.0311 0.6044 58693TIP3 H186142 6.140 11.401 12.430 -4.5842 0.9298 -1.8508 58693TIP3 H286143 6.216 11.500 12.346 -1.3880 0.3338 0.1793 58694TIP3 OH286144 5.665 1.934 13.402 0.1136 -0.0532 0.2268 58694TIP3 H186145 5.758 1.919 13.420 0.4296 -0.3257 -1.4931 58694TIP3 H286146 5.624 1.848 13.416 0.3005 -0.1817 -0.0046 58695TIP3 OH286147 11.043 0.166 8.152 0.3641 -0.5090 -0.1604 58695TIP3 H186148 10.960 0.122 8.170 -0.2043 0.5761 -0.0280 58695TIP3 H286149 11.073 0.128 8.070 0.1860 -1.5414 0.2379 58696TIP3 OH286150 10.911 6.812 11.646 -0.2806 -0.1515 0.5115 58696TIP3 H186151 10.971 6.824 11.720 1.4426 -0.3164 -0.7773 58696TIP3 H286152 10.863 6.732 11.666 -0.1284 0.0137 1.6133 58697TIP3 OH286153 6.295 0.223 11.114 -0.3431 0.5054 1.0994 58697TIP3 H186154 6.258 0.203 11.028 -0.7281 1.6442 0.9800 58697TIP3 H286155 6.242 0.296 11.146 0.6667 0.9766 1.7229 58698TIP3 OH286156 7.141 1.097 8.690 0.4279 0.1492 -0.4556 58698TIP3 H186157 7.079 1.052 8.747 -1.8895 1.5222 -1.7475 58698TIP3 H286158 7.120 1.063 8.602 0.9613 1.2314 -1.0137 58699TIP3 OH286159 10.954 3.901 12.982 -0.4132 -0.9305 0.0185 58699TIP3 H186160 10.862 3.926 12.978 -0.3044 -0.5610 -0.2887 58699TIP3 H286161 11.002 3.983 12.974 -0.0561 -1.0746 0.5982 58700TIP3 OH286162 4.350 10.500 12.236 0.1411 -0.8856 0.2923 58700TIP3 H186163 4.264 10.472 12.267 0.0516 -1.6477 -0.5673 58700TIP3 H286164 4.350 10.595 12.245 -1.3464 -0.7194 -1.0042 58701TIP3 OH286165 6.345 4.521 8.624 0.5369 0.1265 -0.1007 58701TIP3 H186166 6.393 4.569 8.556 1.0815 -0.1020 0.1161 58701TIP3 H286167 6.315 4.441 8.581 -0.0092 0.4544 -0.3462 58702TIP3 OH286168 7.354 11.226 14.144 -0.4406 -0.0396 0.2348 58702TIP3 H186169 7.381 11.157 14.205 1.2055 -0.4834 -0.9385 58702TIP3 H286170 7.306 11.288 14.198 -0.3121 -1.1565 1.6896 58703TIP3 OH286171 2.684 0.092 12.426 0.0507 0.3545 0.3395 58703TIP3 H186172 2.751 0.103 12.359 -0.3006 -0.0952 -0.0924 58703TIP3 H286173 2.734 0.088 12.508 0.5732 -0.1121 0.0135 58704TIP3 OH286174 7.233 9.422 12.115 -0.2902 -0.6707 -0.2097 58704TIP3 H186175 7.150 9.470 12.108 0.2989 0.3829 -0.2262 58704TIP3 H286176 7.262 9.411 12.025 -0.0216 -0.3102 -0.1711 58705TIP3 OH286177 7.130 7.548 9.219 -0.1017 1.1571 -0.2003 58705TIP3 H186178 7.076 7.604 9.164 -0.1845 -1.0039 -2.5055 58705TIP3 H286179 7.093 7.556 9.306 -2.4205 1.8046 -1.1839 58706TIP3 OH286180 7.092 9.342 7.832 0.2201 -0.1371 0.0525 58706TIP3 H186181 7.032 9.268 7.842 -0.5624 0.2052 -1.6671 58706TIP3 H286182 7.065 9.383 7.750 -0.2398 2.8435 1.5737 58707TIP3 OH286183 2.326 1.248 10.676 -0.8326 -0.7344 -0.0839 58707TIP3 H186184 2.374 1.293 10.606 0.1040 0.6225 1.3588 58707TIP3 H286185 2.394 1.202 10.725 -1.6012 -2.5148 -0.6152 58708TIP3 OH286186 10.691 10.856 15.001 -0.6123 -0.1912 0.4066 58708TIP3 H186187 10.648 10.771 14.991 -0.5437 -0.0102 -2.4012 58708TIP3 H286188 10.710 10.883 14.911 2.9233 1.0045 1.3653 58709TIP3 OH286189 6.732 9.697 14.230 0.2787 -0.3006 -0.1950 58709TIP3 H186190 6.790 9.683 14.154 0.2155 1.5048 -0.6079 58709TIP3 H286191 6.787 9.743 14.294 -0.4148 0.5370 -0.1965 58710TIP3 OH286192 9.926 6.515 9.890 -0.8237 -0.0051 0.2115 58710TIP3 H186193 9.867 6.546 9.959 -0.5159 -1.6366 1.2473 58710TIP3 H286194 9.899 6.425 9.873 1.0384 -0.6420 0.3671 58711TIP3 OH286195 8.054 5.567 14.162 0.2318 -0.2598 0.2783 58711TIP3 H186196 8.046 5.474 14.182 0.1187 0.1546 2.3591 58711TIP3 H286197 8.000 5.580 14.084 -3.0499 -1.2661 2.1890 58712TIP3 OH286198 6.044 4.889 8.179 0.2147 -0.5449 0.1689 58712TIP3 H186199 6.070 4.948 8.108 2.2318 -0.6359 0.7680 58712TIP3 H286200 5.993 4.944 8.239 0.6380 0.1585 -0.1118 58713TIP3 OH286201 9.724 2.592 14.553 0.0643 -0.1954 -0.2868 58713TIP3 H186202 9.772 2.629 14.479 -0.0158 -2.3572 -1.5182 58713TIP3 H286203 9.643 2.643 14.557 1.2860 1.8053 0.1815 58714TIP3 OH286204 2.429 0.411 12.097 0.3945 0.2878 -0.8143 58714TIP3 H186205 2.386 0.495 12.080 -1.3380 -0.1328 1.0063 58714TIP3 H286206 2.398 0.387 12.184 0.0148 -2.7118 -1.6781 58715TIP3 OH286207 6.134 2.551 12.256 -0.1358 0.1178 -0.3367 58715TIP3 H186208 6.101 2.559 12.166 -0.1551 -0.4343 -0.3785 58715TIP3 H286209 6.160 2.459 12.265 -2.1555 -0.3947 0.9028 58716TIP3 OH286210 6.144 10.664 14.873 -0.0271 0.9385 0.4128 58716TIP3 H186211 6.067 10.712 14.903 0.9041 3.5310 -0.9687 58716TIP3 H286212 6.132 10.656 14.779 0.7564 0.1129 0.3691 58717TIP3 OH286213 0.463 2.372 10.742 0.4009 -0.5411 -0.0291 58717TIP3 H186214 0.405 2.387 10.668 2.6487 0.7391 -1.6535 58717TIP3 H286215 0.545 2.341 10.704 1.8022 0.6003 1.8274 58718TIP3 OH286216 5.497 10.592 13.056 -0.1541 0.1903 0.2544 58718TIP3 H186217 5.477 10.593 13.150 -1.2142 -0.2586 0.0432 58718TIP3 H286218 5.529 10.503 13.040 1.2902 0.6577 0.4275 58719TIP3 OH286219 3.056 6.352 9.097 -0.0491 0.3750 0.3023 58719TIP3 H186220 3.038 6.429 9.042 -0.4632 0.9920 1.2761 58719TIP3 H286221 3.120 6.382 9.161 -0.0797 -0.1411 0.5809 58720TIP3 OH286222 8.193 2.935 11.394 -0.8427 -0.1363 0.3150 58720TIP3 H186223 8.217 3.007 11.451 -2.5911 0.4970 0.3200 58720TIP3 H286224 8.276 2.902 11.360 -0.0036 3.4000 -1.5733 58721TIP3 OH286225 0.452 0.217 9.052 -0.4144 0.5514 -0.6291 58721TIP3 H186226 0.460 0.298 9.001 -0.7232 0.8820 -0.1666 58721TIP3 H286227 0.381 0.235 9.114 1.1377 0.8504 1.1658 58722TIP3 OH286228 10.428 10.798 14.185 -0.2170 -0.2898 -0.3613 58722TIP3 H186229 10.417 10.733 14.254 -2.0157 0.4710 0.1155 58722TIP3 H286230 10.520 10.825 14.193 -0.4387 0.0194 2.0008 58723TIP3 OH286231 2.132 7.529 11.847 -0.0378 -0.0310 0.0492 58723TIP3 H186232 2.172 7.583 11.915 0.4200 -0.6197 0.2534 58723TIP3 H286233 2.067 7.586 11.806 0.0563 0.4977 0.6264 58724TIP3 OH286234 8.555 5.157 13.102 -0.0153 0.0082 0.0312 58724TIP3 H186235 8.576 5.066 13.081 2.2065 0.2752 0.7885 58724TIP3 H286236 8.533 5.196 13.017 -2.0596 -1.4373 -0.1621 58725TIP3 OH286237 4.604 8.393 14.639 0.2019 -0.1912 0.9897 58725TIP3 H186238 4.526 8.405 14.583 -1.0319 0.7559 2.8285 58725TIP3 H286239 4.614 8.298 14.645 0.4858 -0.3275 -0.9463 58726TIP3 OH286240 5.800 1.380 14.748 -0.0584 -0.3181 0.5771 58726TIP3 H186241 5.785 1.469 14.718 -1.8721 0.0172 2.2694 58726TIP3 H286242 5.895 1.368 14.745 0.0709 0.8267 -1.8637 58727TIP3 OH286243 10.116 1.792 9.549 -0.4910 -0.3026 0.5532 58727TIP3 H186244 10.108 1.786 9.454 3.0001 -0.5287 0.1480 58727TIP3 H286245 10.074 1.875 9.571 -1.0406 -0.0733 -1.2024 58728TIP3 OH286246 7.344 7.869 11.213 0.2965 0.0561 0.1597 58728TIP3 H186247 7.287 7.792 11.214 0.4646 -0.0710 0.1044 58728TIP3 H286248 7.432 7.833 11.219 0.3338 0.3011 1.3376 58729TIP3 OH286249 7.563 4.295 8.820 0.2291 0.4356 0.1897 58729TIP3 H186250 7.565 4.201 8.839 0.4696 0.2924 -0.4943 58729TIP3 H286251 7.653 4.325 8.838 0.3288 0.3955 -0.2258 58730TIP3 OH286252 1.358 2.760 12.633 0.0484 0.0629 -0.0973 58730TIP3 H186253 1.284 2.783 12.576 1.3395 0.0997 -1.8665 58730TIP3 H286254 1.344 2.667 12.653 -0.9726 0.3143 0.3871 58731TIP3 OH286255 5.964 6.368 14.014 0.0735 0.0279 0.0077 58731TIP3 H186256 6.057 6.385 14.029 1.1003 -2.0595 -3.0644 58731TIP3 H286257 5.929 6.453 13.990 0.9382 1.0020 1.9056 58732TIP3 OH286258 1.838 11.446 8.006 -0.1853 -0.3830 0.0098 58732TIP3 H186259 1.832 11.350 8.009 -2.8391 -0.5132 -3.0425 58732TIP3 H286260 1.893 11.464 7.930 0.4857 0.5228 0.7007 58733TIP3 OH286261 4.919 11.549 11.352 -0.1770 0.0303 0.1068 58733TIP3 H186262 4.860 11.483 11.386 1.2632 -1.1314 0.4760 58733TIP3 H286263 5.004 11.505 11.347 0.5542 1.4603 -0.9139 58734TIP3 OH286264 2.453 1.178 13.927 -0.2073 -0.5330 -0.0010 58734TIP3 H186265 2.513 1.204 13.997 0.1331 -0.7429 -0.2149 58734TIP3 H286266 2.477 1.088 13.906 0.2284 -0.2065 -0.9457 58735TIP3 OH286267 0.802 6.118 14.027 0.2658 -0.2772 0.0922 58735TIP3 H186268 0.841 6.205 14.034 -0.3092 0.2867 -2.5867 58735TIP3 H286269 0.873 6.061 13.997 0.2166 -0.3582 0.1272 58736TIP3 OH286270 1.681 3.218 14.148 -0.6085 0.3097 0.4283 58736TIP3 H186271 1.751 3.240 14.209 -0.9480 0.5518 0.7368 58736TIP3 H286272 1.619 3.290 14.156 -0.8939 0.0938 0.1658 58737TIP3 OH286273 8.117 2.414 13.899 -0.1595 -0.0643 -0.0361 58737TIP3 H186274 8.041 2.470 13.883 -0.3032 0.0621 0.9988 58737TIP3 H286275 8.109 2.344 13.834 -0.6230 0.4707 -0.5735 58738TIP3 OH286276 3.991 6.027 12.754 -0.1499 -0.7236 0.1791 58738TIP3 H186277 3.975 6.068 12.669 -0.5706 -2.4339 -0.6293 58738TIP3 H286278 3.973 5.934 12.739 4.5173 -1.9958 0.8253 58739TIP3 OH286279 1.570 2.802 9.399 0.1751 0.7503 -0.0137 58739TIP3 H186280 1.621 2.864 9.451 0.2462 0.8787 -0.2360 58739TIP3 H286281 1.626 2.782 9.324 2.3664 -3.3039 2.3200 58740TIP3 OH286282 4.457 0.905 9.385 -0.1371 -0.0328 0.2173 58740TIP3 H186283 4.498 0.958 9.453 -1.9970 1.3669 0.3409 58740TIP3 H286284 4.467 0.956 9.305 0.2780 -0.7277 -0.1871 58741TIP3 OH286285 5.242 3.506 11.614 -0.0888 -0.7076 -0.0984 58741TIP3 H186286 5.269 3.509 11.522 0.6398 -1.3643 0.0791 58741TIP3 H286287 5.280 3.425 11.647 0.1915 -0.1679 0.9509 58742TIP3 OH286288 10.241 8.276 10.574 0.0809 0.2963 -0.0124 58742TIP3 H186289 10.319 8.227 10.547 -0.8700 -1.3795 0.1589 58742TIP3 H286290 10.274 8.362 10.599 1.6843 0.1261 -1.3604 58743TIP3 OH286291 6.690 2.170 13.259 -0.4423 0.0283 0.3088 58743TIP3 H186292 6.731 2.085 13.246 -1.1502 -0.2609 -0.0503 58743TIP3 H286293 6.607 2.152 13.302 -0.9134 0.4648 -0.3863 58744TIP3 OH286294 6.625 0.332 12.739 -0.5288 0.1904 -0.2726 58744TIP3 H186295 6.657 0.311 12.827 -2.5090 -1.5112 0.1249 58744TIP3 H286296 6.671 0.270 12.682 -3.5386 -2.9541 0.4215 58745TIP3 OH286297 9.975 7.398 14.533 -0.1040 -0.3236 0.7689 58745TIP3 H186298 9.880 7.387 14.544 -0.4216 1.7236 0.4936 58745TIP3 H286299 9.991 7.490 14.555 2.0149 -0.8967 1.8868 58746TIP3 OH286300 5.691 0.456 10.094 0.0366 -0.4613 -0.3025 58746TIP3 H186301 5.678 0.468 10.000 0.8329 -2.5024 -0.7127 58746TIP3 H286302 5.756 0.386 10.101 -0.2809 -0.6071 1.7719 58747TIP3 OH286303 2.297 1.759 7.159 0.0651 0.0074 -0.0494 58747TIP3 H186304 2.341 1.754 7.244 0.8791 1.1476 -0.3815 58747TIP3 H286305 2.299 1.669 7.126 -0.1688 -0.4331 1.0797 58748TIP3 OH286306 1.017 7.473 9.993 0.1530 0.1291 -0.1154 58748TIP3 H186307 0.977 7.535 9.932 -0.3812 0.3104 0.4176 58748TIP3 H286308 0.989 7.387 9.962 0.6193 0.1644 -0.6554 58749TIP3 OH286309 5.621 10.154 8.584 -0.1835 -0.1306 0.1456 58749TIP3 H186310 5.575 10.074 8.607 0.9887 -1.1005 -0.7763 58749TIP3 H286311 5.656 10.186 8.668 0.8487 -1.5705 0.3074 58750TIP3 OH286312 4.780 8.720 12.081 -0.6564 0.0258 0.2713 58750TIP3 H186313 4.802 8.787 12.146 0.8333 0.3718 -0.5394 58750TIP3 H286314 4.726 8.657 12.128 -1.6818 1.5343 1.1849 58751TIP3 OH286315 9.686 6.259 13.125 -0.2374 -0.1481 0.3408 58751TIP3 H186316 9.724 6.327 13.069 -1.4748 1.1422 0.9966 58751TIP3 H286317 9.716 6.177 13.086 0.6276 0.7390 -0.9739 58752TIP3 OH286318 6.695 0.292 7.326 0.4472 0.1085 0.6356 58752TIP3 H186319 6.733 0.278 7.240 0.0069 -1.0231 0.6072 58752TIP3 H286320 6.720 0.381 7.349 -0.0740 0.7150 -0.9920 58753TIP3 OH286321 5.683 1.875 14.524 0.4017 0.3697 0.0706 58753TIP3 H186322 5.626 1.942 14.564 -1.0165 0.0755 -1.3477 58753TIP3 H286323 5.622 1.811 14.488 1.7072 -0.7786 -0.1633 58754TIP3 OH286324 10.538 1.162 13.894 -0.1180 0.2239 -0.1807 58754TIP3 H186325 10.623 1.148 13.852 0.4711 -1.6757 1.4611 58754TIP3 H286326 10.479 1.102 13.849 0.0449 -0.3348 0.3283 58755TIP3 OH286327 5.507 9.680 14.338 0.2986 -0.4374 -0.3283 58755TIP3 H186328 5.567 9.755 14.349 1.1363 -0.4677 -3.7680 58755TIP3 H286329 5.564 9.603 14.344 -0.2393 -0.7647 1.0854 58756TIP3 OH286330 11.213 3.550 7.647 -0.7352 -0.1819 -0.0067 58756TIP3 H186331 11.227 3.618 7.581 1.9161 -1.4085 -0.7919 58756TIP3 H286332 11.281 3.485 7.631 0.7674 -0.0790 4.5248 58757TIP3 OH286333 6.706 11.462 13.979 0.1138 0.0883 0.6854 58757TIP3 H186334 6.691 11.521 14.053 -1.5598 -0.2136 0.6437 58757TIP3 H286335 6.647 11.388 13.996 -2.0532 1.0412 -2.0249 58758TIP3 OH286336 4.635 5.394 14.348 -0.4559 0.4081 -0.1420 58758TIP3 H186337 4.557 5.393 14.291 -0.6913 2.0135 0.0973 58758TIP3 H286338 4.685 5.470 14.319 1.3075 -0.8637 -0.5997 58759TIP3 OH286339 8.272 8.875 13.473 -0.3618 0.2386 0.5097 58759TIP3 H186340 8.358 8.881 13.431 -1.0527 -0.0064 -1.0065 58759TIP3 H286341 8.283 8.921 13.556 1.4531 -0.5151 0.7307 58760TIP3 OH286342 2.378 7.118 7.893 -0.0754 -0.6941 -0.1436 58760TIP3 H186343 2.448 7.172 7.930 0.0955 -0.0878 -1.3026 58760TIP3 H286344 2.423 7.051 7.842 -0.3049 -1.5567 0.7654 58761TIP3 OH286345 4.555 1.790 8.418 -0.2199 0.0522 -0.2210 58761TIP3 H186346 4.629 1.823 8.468 0.3573 -1.0046 -0.3401 58761TIP3 H286347 4.485 1.854 8.433 0.5227 0.7395 0.3889 58762TIP3 OH286348 8.871 5.814 13.582 -0.5462 -0.1131 -0.2490 58762TIP3 H186349 8.858 5.844 13.492 -0.4686 -0.2732 -0.3154 58762TIP3 H286350 8.930 5.738 13.573 0.1510 0.3868 0.0095 58763TIP3 OH286351 3.745 1.121 13.925 -0.3006 0.0647 0.2299 58763TIP3 H186352 3.755 1.102 14.018 -0.8141 1.1189 0.5169 58763TIP3 H286353 3.721 1.214 13.922 -1.3792 -0.2316 -0.8949 58764TIP3 OH286354 7.506 2.362 8.602 0.4583 -1.1964 -0.1316 58764TIP3 H186355 7.563 2.409 8.664 -0.5995 -0.0093 -0.0067 58764TIP3 H286356 7.481 2.282 8.648 1.9327 -1.7028 -0.1582 58765TIP3 OH286357 8.718 6.191 10.178 -0.6761 0.1116 0.3586 58765TIP3 H186358 8.623 6.188 10.192 -1.2186 0.5278 -2.5063 58765TIP3 H286359 8.747 6.266 10.229 -2.1925 0.9888 0.0037 58766TIP3 OH286360 1.310 8.847 11.077 -0.5386 -0.3526 0.3429 58766TIP3 H186361 1.376 8.821 11.013 0.7466 -0.0252 1.5020 58766TIP3 H286362 1.272 8.927 11.040 0.9388 0.4346 0.4840 58767TIP3 OH286363 7.847 5.075 15.317 -0.0524 0.0679 0.1015 58767TIP3 H186364 7.783 5.083 15.388 0.6060 -1.5540 0.9384 58767TIP3 H286365 7.814 5.004 15.262 0.9113 -0.6908 0.4616 58768TIP3 OH286366 2.230 0.154 9.159 -0.3877 0.0505 -0.1161 58768TIP3 H186367 2.232 0.088 9.089 2.3208 0.8824 -0.9951 58768TIP3 H286368 2.237 0.238 9.113 1.5327 0.6250 1.0872 58769TIP3 OH286369 10.059 4.449 14.056 0.2924 0.3885 -0.3317 58769TIP3 H186370 10.154 4.461 14.053 0.7378 -2.4190 -0.6391 58769TIP3 H286371 10.033 4.438 13.965 0.0290 -0.8163 -0.1281 58770TIP3 OH286372 4.870 3.719 14.675 -0.1337 0.2607 0.0742 58770TIP3 H186373 4.961 3.695 14.694 0.7631 1.0013 -2.7121 58770TIP3 H286374 4.855 3.799 14.725 0.2717 -0.5997 1.6084 58771TIP3 OH286375 9.469 4.627 9.896 -0.7239 0.0227 0.4232 58771TIP3 H186376 9.396 4.666 9.849 0.8412 0.9222 -1.4037 58771TIP3 H286377 9.509 4.700 9.943 0.8448 0.2378 -1.1518 58772TIP3 OH286378 3.509 5.997 10.318 -0.0528 -0.0221 0.3425 58772TIP3 H186379 3.456 5.978 10.395 0.7415 0.9298 1.1591 58772TIP3 H286380 3.467 6.073 10.278 -0.5686 -0.6242 -0.2839 58773TIP3 OH286381 1.182 0.653 8.700 -0.6323 -0.2351 0.4568 58773TIP3 H186382 1.157 0.733 8.655 -0.5528 -0.5473 -0.1505 58773TIP3 H286383 1.182 0.677 8.793 -1.4971 0.2191 0.3459 58774TIP3 OH286384 10.597 0.198 12.596 0.0287 0.1937 0.3084 58774TIP3 H186385 10.639 0.273 12.554 -0.0491 0.5946 0.9334 58774TIP3 H286386 10.660 0.169 12.662 -0.3067 0.2557 0.6598 58775TIP3 OH286387 3.948 3.901 11.873 -0.0476 0.9300 0.5567 58775TIP3 H186388 3.876 3.841 11.897 -0.3025 0.8588 -0.3570 58775TIP3 H286389 3.931 3.980 11.925 0.2531 0.2553 1.7278 58776TIP3 OH286390 0.305 8.063 10.035 0.0088 0.1752 0.7429 58776TIP3 H186391 0.353 8.083 10.115 2.0384 -1.1769 -0.0687 58776TIP3 H286392 0.234 8.005 10.064 0.6519 -0.2091 1.5790 58777TIP3 OH286393 5.651 1.725 12.248 0.1197 0.3872 0.0830 58777TIP3 H186394 5.699 1.657 12.199 0.1384 -0.1925 0.8734 58777TIP3 H286395 5.574 1.679 12.282 -0.2724 0.9681 -0.0159 58778TIP3 OH286396 9.364 9.570 10.634 -0.3615 0.0622 -0.2708 58778TIP3 H186397 9.318 9.595 10.554 0.7626 0.5622 -0.7855 58778TIP3 H286398 9.405 9.650 10.665 0.4949 -0.4296 -0.0710 58779TIP3 OH286399 5.616 9.635 11.177 -0.1113 0.0062 -0.6693 58779TIP3 H186400 5.601 9.541 11.185 -1.4388 0.2382 -0.1869 58779TIP3 H286401 5.621 9.651 11.083 1.7413 -0.7500 -0.7460 58780TIP3 OH286402 7.732 10.153 8.942 -0.5350 -0.5628 0.3386 58780TIP3 H186403 7.645 10.191 8.926 -0.5664 -0.8833 -0.2823 58780TIP3 H286404 7.714 10.061 8.964 -0.3777 -0.5227 0.6469 58781TIP3 OH286405 11.032 2.273 10.954 -0.4348 -0.3791 0.1069 58781TIP3 H186406 11.071 2.298 10.871 -1.8632 0.6152 -0.3013 58781TIP3 H286407 11.035 2.177 10.954 -0.7679 -0.4106 -1.2720 58782TIP3 OH286408 5.291 0.957 12.955 -0.0979 -0.4429 -0.2799 58782TIP3 H186409 5.346 0.933 13.030 1.2821 -0.3883 -1.2311 58782TIP3 H286410 5.246 0.875 12.933 0.0336 -0.6434 0.1643 58783TIP3 OH286411 8.439 1.898 11.817 -0.3240 0.9050 -0.1127 58783TIP3 H186412 8.376 1.898 11.745 -0.2895 -0.7211 -0.1607 58783TIP3 H286413 8.385 1.889 11.896 -0.2234 0.4997 -0.0888 58784TIP3 OH286414 7.957 5.359 7.828 -0.8452 -0.4958 -0.6168 58784TIP3 H186415 8.033 5.412 7.848 0.1718 -1.8913 -0.6608 58784TIP3 H286416 7.903 5.364 7.907 -1.0223 0.9676 -0.7980 58785TIP3 OH286417 1.011 4.935 10.937 0.2386 -0.0131 0.7652 58785TIP3 H186418 0.986 4.850 10.899 -1.0276 -0.1779 1.8674 58785TIP3 H286419 0.951 4.946 11.012 1.9777 0.7368 2.1185 58786TIP3 OH286420 9.763 5.788 8.571 0.1897 -0.2627 -0.4421 58786TIP3 H186421 9.758 5.869 8.622 -0.9134 -0.2963 -0.4667 58786TIP3 H286422 9.786 5.816 8.483 0.5944 -0.0574 -0.2751 58787TIP3 OH286423 8.974 0.160 15.459 -0.3814 -0.1581 -0.3725 58787TIP3 H186424 8.947 0.206 15.379 -2.4653 -0.2253 0.2311 58787TIP3 H286425 8.925 0.078 15.456 2.6135 -2.0805 -1.0069 58788TIP3 OH286426 3.413 11.069 12.378 0.2575 -0.1986 0.1286 58788TIP3 H186427 3.432 11.004 12.445 -1.9194 -0.7997 0.2478 58788TIP3 H286428 3.332 11.111 12.406 0.4219 1.0303 -1.0761 58789TIP3 OH286429 5.877 8.328 11.308 0.0164 0.0775 -0.1509 58789TIP3 H186430 5.794 8.301 11.268 -1.0029 2.1381 0.4541 58789TIP3 H286431 5.944 8.286 11.254 -1.3540 0.6799 -2.4759 58790TIP3 OH286432 1.237 7.811 8.925 -0.5986 -0.2439 0.9034 58790TIP3 H186433 1.152 7.786 8.889 0.3366 0.6950 -2.2618 58790TIP3 H286434 1.226 7.903 8.951 -1.0428 -0.6872 2.3830 58791TIP3 OH286435 5.821 7.687 7.091 -0.5934 0.1482 0.3187 58791TIP3 H186436 5.911 7.656 7.106 -1.2267 -2.2737 -0.3469 58791TIP3 H286437 5.777 7.672 7.174 -0.6625 0.2493 0.2999 58792TIP3 OH286438 1.462 7.704 12.645 -0.2464 -0.2503 0.2084 58792TIP3 H186439 1.534 7.657 12.686 0.5034 -0.2268 -1.0323 58792TIP3 H286440 1.411 7.739 12.719 1.1394 -0.0619 1.1151 58793TIP3 OH286441 7.360 5.690 13.218 -0.9104 -0.3804 0.0807 58793TIP3 H186442 7.332 5.627 13.151 -0.7883 1.1484 -1.4681 58793TIP3 H286443 7.358 5.640 13.299 -2.6655 -1.8800 -0.8014 58794TIP3 OH286444 4.916 6.382 12.030 -0.6705 0.1665 0.1401 58794TIP3 H186445 4.890 6.466 11.994 2.1702 -0.0455 -2.8693 58794TIP3 H286446 4.896 6.318 11.962 1.4547 -0.8617 0.3816 58795TIP3 OH286447 3.831 9.949 7.529 -0.1289 -0.2206 -0.0664 58795TIP3 H186448 3.828 9.895 7.451 2.0567 -1.5484 0.6606 58795TIP3 H286449 3.901 10.012 7.513 0.8543 -0.9793 1.0522 58796TIP3 OH286450 9.405 0.834 10.074 0.4202 -1.2458 0.1389 58796TIP3 H186451 9.341 0.877 10.130 1.6339 1.8126 -0.6200 58796TIP3 H286452 9.485 0.831 10.126 1.1872 0.3793 -0.8832 58797TIP3 OH286453 6.156 8.578 9.439 -0.0496 0.3811 0.1352 58797TIP3 H186454 6.125 8.490 9.415 0.1118 -0.2647 2.1254 58797TIP3 H286455 6.238 8.588 9.390 -0.4617 -0.2409 -0.7197 58798TIP3 OH286456 3.239 10.698 8.828 -0.9004 -0.0877 0.3222 58798TIP3 H186457 3.250 10.678 8.735 -0.6015 1.0603 0.0861 58798TIP3 H286458 3.184 10.777 8.829 -0.0336 0.5276 1.0665 58799TIP3 OH286459 3.521 6.599 9.872 -0.5868 0.3019 -0.2145 58799TIP3 H186460 3.465 6.559 9.806 1.5992 -0.9764 -1.3899 58799TIP3 H286461 3.487 6.565 9.955 -1.1574 -0.9668 -0.9336 58800TIP3 OH286462 3.224 11.329 13.064 -0.0917 -0.0906 -0.0886 58800TIP3 H186463 3.227 11.278 13.145 -2.6165 -1.1367 -0.5533 58800TIP3 H286464 3.191 11.415 13.092 0.5228 0.0655 0.1787 58801TIP3 OH286465 1.449 0.885 13.955 0.0605 -0.1624 -0.7669 58801TIP3 H186466 1.472 0.800 13.992 -1.0178 0.2821 1.0610 58801TIP3 H286467 1.528 0.938 13.966 -0.6498 0.4292 2.5427 58802TIP3 OH286468 5.709 2.400 10.952 -0.5850 0.4410 1.0224 58802TIP3 H186469 5.765 2.322 10.952 0.7959 1.2574 -2.5343 58802TIP3 H286470 5.620 2.366 10.947 -0.0220 -0.9511 -0.1632 58803TIP3 OH286471 10.294 1.761 8.759 0.0363 0.7977 0.0148 58803TIP3 H186472 10.273 1.697 8.691 0.6276 0.0698 0.5023 58803TIP3 H286473 10.246 1.731 8.836 -1.5391 2.2463 -0.3435 58804TIP3 OH286474 9.323 10.372 13.743 -0.3832 0.3073 0.2643 58804TIP3 H186475 9.360 10.285 13.760 -1.2829 -0.2165 -0.3643 58804TIP3 H286476 9.399 10.429 13.735 0.2263 -0.4284 0.6618 58805TIP3 OH286477 0.264 5.982 14.878 -0.1768 0.0873 -0.7652 58805TIP3 H186478 0.234 5.902 14.835 -0.8428 1.3966 -2.9148 58805TIP3 H286479 0.191 6.042 14.871 -0.3453 0.4010 2.4313 58806TIP3 OH286480 4.229 9.918 8.543 -0.6148 0.1385 -0.2940 58806TIP3 H186481 4.163 9.987 8.545 -0.3259 0.4285 -0.5971 58806TIP3 H286482 4.277 9.933 8.462 -0.8855 -0.7319 -0.6370 58807TIP3 OH286483 5.874 4.296 12.919 -0.3339 0.0507 0.3912 58807TIP3 H186484 5.795 4.334 12.957 0.4814 3.1980 -0.7579 58807TIP3 H286485 5.946 4.334 12.970 0.5568 0.1059 -0.8615 58808TIP3 OH286486 10.919 1.724 14.071 0.1879 0.0308 0.2721 58808TIP3 H186487 10.900 1.634 14.042 1.9316 -1.1840 2.5756 58808TIP3 H286488 10.837 1.771 14.056 -0.8456 -1.9707 -0.8680 58809TIP3 OH286489 6.798 10.144 10.252 0.7114 0.3571 0.7781 58809TIP3 H186490 6.837 10.111 10.172 0.4378 1.2707 0.2536 58809TIP3 H286491 6.871 10.185 10.299 0.7424 0.4182 0.6768 58810TIP3 OH286492 3.802 5.478 9.746 -0.3081 0.0854 -0.2207 58810TIP3 H186493 3.713 5.473 9.779 -0.5015 -1.2273 -0.8556 58810TIP3 H286494 3.816 5.394 9.701 1.4516 -0.0200 0.4143 58811TIP3 OH286495 4.860 7.027 8.522 0.1171 0.2129 0.3435 58811TIP3 H186496 4.926 7.009 8.455 -1.3579 -1.5166 -0.7784 58811TIP3 H286497 4.901 7.003 8.605 1.1528 -0.0321 -0.2323 58812TIP3 OH286498 3.209 9.848 7.761 0.6472 0.0822 -0.1407 58812TIP3 H186499 3.141 9.914 7.755 1.5830 1.2417 1.3040 58812TIP3 H286500 3.290 9.898 7.769 1.2556 -1.1695 2.4254 58813TIP3 OH286501 6.621 11.511 8.467 -0.3773 -0.0723 -0.1466 58813TIP3 H186502 6.700 11.467 8.436 -0.6072 -1.1393 0.7204 58813TIP3 H286503 6.552 11.446 8.455 -1.1522 0.8833 -0.9810 58814TIP3 OH286504 4.045 3.921 10.073 0.0569 -0.9960 0.6200 58814TIP3 H186505 3.958 3.883 10.063 -0.0315 -0.6180 -0.1565 58814TIP3 H286506 4.076 3.933 9.983 0.9758 -1.2631 0.8829 58815TIP3 OH286507 7.853 11.283 6.884 -0.2669 0.1998 0.3250 58815TIP3 H186508 7.847 11.221 6.811 1.6958 -0.0462 0.3339 58815TIP3 H286509 7.767 11.278 6.926 -0.8038 -1.0470 -0.8402 58816TIP3 OH286510 2.184 0.968 7.288 0.0122 -0.0841 -0.4706 58816TIP3 H186511 2.248 0.910 7.247 1.4261 1.7371 -0.9788 58816TIP3 H286512 2.145 0.916 7.358 0.9256 -1.7510 -1.1500 58817TIP3 OH286513 8.021 6.561 9.849 0.0196 0.0255 -0.0530 58817TIP3 H186514 8.035 6.640 9.901 -0.1687 0.3968 -0.5589 58817TIP3 H286515 7.932 6.533 9.872 -0.6446 1.0495 -1.2940 58818TIP3 OH286516 0.282 4.464 10.653 -0.1588 -0.1951 -0.3152 58818TIP3 H186517 0.286 4.369 10.668 -0.3492 0.0090 1.1930 58818TIP3 H286518 0.192 4.487 10.676 0.3677 0.6025 1.0352 58819TIP3 OH286519 3.965 6.542 10.391 0.4705 -0.6490 0.5353 58819TIP3 H186520 3.994 6.456 10.362 -0.5012 -1.4527 1.8544 58819TIP3 H286521 4.045 6.586 10.419 1.0779 -0.8083 -0.8429 58820TIP3 OH286522 9.849 10.966 10.616 -0.2039 -0.0572 -0.0248 58820TIP3 H186523 9.851 11.037 10.551 -2.3068 -0.6262 -0.8005 58820TIP3 H286524 9.853 10.886 10.564 2.6729 -0.6088 0.8696 58821TIP3 OH286525 6.459 7.189 14.028 -0.2731 -0.0599 -0.2134 58821TIP3 H186526 6.376 7.206 14.074 0.2370 0.2943 0.6086 58821TIP3 H286527 6.494 7.277 14.010 0.5616 -0.1951 0.6556 58822TIP3 OH286528 10.156 9.068 13.503 -0.1656 -0.7028 -0.5356 58822TIP3 H186529 10.078 9.100 13.457 0.9195 3.3627 0.0393 58822TIP3 H286530 10.127 9.058 13.594 0.0572 1.7051 -0.1311 58823TIP3 OH286531 10.714 9.621 8.875 -0.1635 -0.0724 -0.4122 58823TIP3 H186532 10.789 9.572 8.907 0.2250 0.8492 0.1343 58823TIP3 H286533 10.639 9.580 8.917 0.0602 -0.7871 -0.6988 58824TIP3 OH286534 0.074 8.350 9.260 0.2341 -0.4904 0.0917 58824TIP3 H186535 0.134 8.328 9.330 0.1587 0.3320 0.4261 58824TIP3 H286536 0.034 8.433 9.287 -0.8263 -0.8673 -0.2639 58825TIP3 OH286537 5.537 2.224 12.924 0.4811 -0.2114 -0.0106 58825TIP3 H186538 5.443 2.221 12.944 0.2202 0.7221 -0.9752 58825TIP3 H286539 5.580 2.211 13.008 -0.5254 0.3752 0.6156 58826TIP3 OH286540 6.059 0.284 10.464 0.4670 -0.0398 0.5747 58826TIP3 H186541 6.149 0.276 10.496 0.0131 -0.1653 1.8715 58826TIP3 H286542 6.038 0.377 10.476 0.8886 0.3123 -1.0955 58827TIP3 OH286543 5.653 7.831 12.933 0.1954 -0.7352 -0.5844 58827TIP3 H186544 5.655 7.737 12.954 0.5830 -0.1701 2.2789 58827TIP3 H286545 5.667 7.875 13.017 -2.1879 1.9518 -1.4157 58828TIP3 OH286546 9.703 0.576 13.322 -0.4323 0.2586 -0.0218 58828TIP3 H186547 9.790 0.571 13.362 0.0799 0.3930 -1.0974 58828TIP3 H286548 9.654 0.505 13.364 0.4202 -0.3064 0.0480 58829TIP3 OH286549 1.811 2.941 11.267 -0.7774 -0.0529 0.7942 58829TIP3 H186550 1.849 2.978 11.187 -0.7280 0.3434 0.9990 58829TIP3 H286551 1.753 3.010 11.300 0.0261 0.2251 1.6844 58830TIP3 OH286552 11.508 8.893 13.606 0.0470 0.2368 0.0254 58830TIP3 H186553 11.466 8.965 13.561 0.1291 1.0427 1.1907 58830TIP3 H286554 11.448 8.819 13.596 -0.7602 0.8800 0.1102 58831TIP3 OH286555 1.893 0.360 7.520 -0.3013 0.0312 -0.4696 58831TIP3 H186556 1.955 0.432 7.529 -0.2767 -0.0272 -0.1594 58831TIP3 H286557 1.808 0.397 7.546 -0.1028 -0.3359 0.7931 58832TIP3 OH286558 5.663 4.078 15.106 0.2687 0.0374 0.2604 58832TIP3 H186559 5.727 4.047 15.170 0.6824 0.1236 -0.1096 58832TIP3 H286560 5.630 4.160 15.144 0.4014 0.0112 0.4365 58833TIP3 OH286561 10.983 9.701 12.337 -0.1931 -0.3682 0.5221 58833TIP3 H186562 10.991 9.781 12.284 0.0882 -1.0089 -0.4343 58833TIP3 H286563 11.068 9.692 12.380 0.8628 -1.7083 -1.6898 58834TIP3 OH286564 10.267 7.139 9.105 -0.0661 0.2742 -0.1556 58834TIP3 H186565 10.194 7.126 9.044 0.7851 -1.2429 -0.8953 58834TIP3 H286566 10.345 7.132 9.051 0.6949 -0.3100 0.9777 58835TIP3 OH286567 8.322 8.955 14.420 0.3945 -0.3915 0.0801 58835TIP3 H186568 8.324 8.952 14.516 -0.8926 -0.1797 0.1327 58835TIP3 H286569 8.230 8.941 14.398 0.4787 0.7089 -1.0739 58836TIP3 OH286570 3.715 2.985 10.630 0.5825 0.2754 -0.5165 58836TIP3 H186571 3.701 3.018 10.719 1.7951 -1.2583 0.2935 58836TIP3 H286572 3.744 2.895 10.642 2.4807 0.5595 -2.4024 58837TIP3 OH286573 2.089 11.221 10.397 0.0458 0.4982 0.1206 58837TIP3 H186574 2.075 11.309 10.362 -1.5621 0.8256 1.4543 58837TIP3 H286575 2.104 11.234 10.491 -0.0939 -0.6286 0.3170 58838TIP3 OH286576 10.791 7.186 13.297 0.2139 0.5383 0.3756 58838TIP3 H186577 10.711 7.133 13.297 0.0013 0.8526 1.2172 58838TIP3 H286578 10.839 7.155 13.220 -0.1144 -0.5556 0.5907 58839TIP3 OH286579 1.566 4.646 13.855 0.0109 0.1178 0.0035 58839TIP3 H186580 1.481 4.630 13.895 0.1477 -0.3207 0.1279 58839TIP3 H286581 1.628 4.601 13.912 -0.0436 -3.1211 -2.2326 58840TIP3 OH286582 1.331 4.843 11.303 -0.3640 -0.1945 -0.0622 58840TIP3 H186583 1.305 4.859 11.394 -2.4307 1.9208 -0.9361 58840TIP3 H286584 1.258 4.792 11.266 -0.6609 0.9586 -1.1111 58841TIP3 OH286585 10.977 5.691 9.105 -0.3948 0.3808 0.3345 58841TIP3 H186586 10.956 5.633 9.032 -1.0751 -0.1541 0.9397 58841TIP3 H286587 10.972 5.779 9.068 0.0475 0.0841 -0.4455 58842TIP3 OH286588 9.866 1.898 11.020 0.1415 0.0737 -0.5157 58842TIP3 H186589 9.832 1.841 10.951 -1.0467 -1.0093 0.9018 58842TIP3 H286590 9.859 1.846 11.100 -0.8872 2.1418 0.8296 58843TIP3 OH286591 7.596 3.293 14.889 0.0027 0.1127 -0.0719 58843TIP3 H186592 7.584 3.343 14.808 -1.2690 0.2924 0.2137 58843TIP3 H286593 7.515 3.307 14.938 1.1734 0.8780 1.7256 58844TIP3 OH286594 10.143 1.919 13.867 0.2264 -0.2474 0.7701 58844TIP3 H186595 10.135 2.004 13.823 2.0677 0.6445 2.0078 58844TIP3 H286596 10.141 1.940 13.961 -1.1491 -1.8127 1.1344 58845TIP3 OH286597 6.531 4.176 9.548 -0.6018 -0.2778 0.0082 58845TIP3 H186598 6.472 4.208 9.479 -0.0398 0.5951 -0.0871 58845TIP3 H286599 6.601 4.241 9.551 0.1371 -1.0745 0.4163 58846TIP3 OH286600 4.528 8.028 12.219 0.8045 0.6964 0.1225 58846TIP3 H186601 4.590 7.965 12.185 0.1539 -0.0936 0.3769 58846TIP3 H286602 4.579 8.081 12.281 1.0923 -0.3008 0.7493 58847TIP3 OH286603 4.351 4.259 12.845 -0.8658 -0.4002 0.3344 58847TIP3 H186604 4.297 4.329 12.809 -0.4368 -1.1477 -1.9470 58847TIP3 H286605 4.296 4.181 12.839 -0.7386 -0.5784 1.2622 58848TIP3 OH286606 4.606 2.309 12.144 0.3742 0.0227 0.1955 58848TIP3 H186607 4.689 2.266 12.123 0.7776 0.9337 -0.1208 58848TIP3 H286608 4.623 2.356 12.225 0.5156 1.1090 -0.4434 58849TIP3 OH286609 0.785 3.946 13.520 0.2592 -0.1350 -0.4167 58849TIP3 H186610 0.780 4.040 13.502 -0.0638 -0.0877 -0.0902 58849TIP3 H286611 0.878 3.927 13.526 0.3185 0.5168 1.3173 58850TIP3 OH286612 8.382 10.602 13.349 -0.2394 0.0256 0.2229 58850TIP3 H186613 8.400 10.575 13.259 -0.1306 0.0193 0.2459 58850TIP3 H286614 8.463 10.645 13.377 -0.3377 0.1880 0.2564 58851TIP3 OH286615 4.306 9.171 9.018 0.2795 -0.3591 -0.1027 58851TIP3 H186616 4.233 9.232 9.027 -0.1870 -0.3604 -3.1149 58851TIP3 H286617 4.383 9.224 9.038 -0.1185 1.3271 -2.5987 58852TIP3 OH286618 4.874 0.619 9.351 0.4475 0.4585 0.3557 58852TIP3 H186619 4.916 0.650 9.271 -0.2068 0.7448 0.1127 58852TIP3 H286620 4.780 0.621 9.331 0.2698 0.6587 1.1703 58853TIP3 OH286621 8.977 1.821 9.150 -0.8696 -0.1876 -0.3874 58853TIP3 H186622 9.024 1.894 9.189 0.7009 -0.2094 -2.0749 58853TIP3 H286623 9.047 1.761 9.121 -2.0247 -1.2089 -1.1491 58854TIP3 OH286624 1.446 5.479 13.436 0.5354 -0.2035 0.2902 58854TIP3 H186625 1.523 5.497 13.489 0.9907 -0.9684 -0.0985 58854TIP3 H286626 1.421 5.390 13.457 -0.0390 -0.0830 0.1546 58855TIP3 OH286627 5.226 6.119 8.879 0.7984 0.5591 0.5745 58855TIP3 H186628 5.243 6.087 8.790 -2.5880 0.2377 -0.1129 58855TIP3 H286629 5.209 6.213 8.868 -2.1847 0.0926 0.3046 58856TIP3 OH286630 5.405 7.410 10.410 0.6352 -0.3778 -0.4062 58856TIP3 H186631 5.457 7.354 10.352 1.5049 -3.7328 3.1862 58856TIP3 H286632 5.315 7.377 10.401 0.4723 0.2227 -1.0189 58857TIP3 OH286633 11.115 11.191 7.677 -0.3267 0.3955 -0.3417 58857TIP3 H186634 11.050 11.130 7.710 0.7997 -0.3493 0.6096 58857TIP3 H286635 11.101 11.194 7.583 0.2018 -2.1073 -0.5705 58858TIP3 OH286636 7.493 10.291 12.034 -0.0162 0.0998 0.1079 58858TIP3 H186637 7.499 10.209 12.084 1.7034 0.4289 0.4929 58858TIP3 H286638 7.453 10.353 12.094 -0.9293 -0.3068 -0.0444 58859TIP3 OH286639 2.849 7.351 12.231 0.4192 -0.4204 0.1970 58859TIP3 H186640 2.765 7.393 12.250 0.4319 -0.3052 0.0023 58859TIP3 H286641 2.861 7.289 12.303 1.3702 1.3391 1.6333 58860TIP3 OH286642 3.474 11.202 11.367 0.0217 -0.5328 0.2552 58860TIP3 H186643 3.445 11.114 11.389 -0.3403 -0.2596 0.8936 58860TIP3 H286644 3.393 11.253 11.361 0.3149 0.0953 1.4235 58861TIP3 OH286645 9.802 10.390 12.010 0.6521 0.1670 0.0264 58861TIP3 H186646 9.832 10.481 12.012 0.4980 0.2506 -0.9329 58861TIP3 H286647 9.740 10.384 12.083 1.4136 0.5510 0.7274 58862TIP3 OH286648 6.778 7.769 13.140 -0.2727 0.1520 0.0318 58862TIP3 H186649 6.690 7.805 13.137 -0.9880 -1.4781 0.2265 58862TIP3 H286650 6.801 7.769 13.233 -0.7563 -0.9550 0.1623 58863TIP3 OH286651 9.712 0.499 9.034 -0.1579 0.2425 0.0978 58863TIP3 H186652 9.661 0.441 8.977 -0.3887 1.4783 -1.0205 58863TIP3 H286653 9.646 0.543 9.088 0.0410 -0.7372 1.1692 58864TIP3 OH286654 8.207 2.856 14.929 0.3002 -0.5470 -0.2015 58864TIP3 H186655 8.132 2.802 14.905 -0.1785 0.1462 -0.2794 58864TIP3 H286656 8.219 2.840 15.022 0.8828 -1.6580 -0.4383 58865TIP3 OH286657 10.530 1.243 14.630 -0.0619 -0.8287 -0.0279 58865TIP3 H186658 10.577 1.161 14.647 0.4130 -0.5172 0.1630 58865TIP3 H286659 10.496 1.233 14.542 1.7297 -0.4179 -0.8109 58866TIP3 OH286660 9.286 0.983 13.785 -0.1161 0.5017 -0.2002 58866TIP3 H186661 9.374 1.014 13.806 0.1620 -1.0862 1.1678 58866TIP3 H286662 9.231 1.018 13.855 -0.1046 -0.5717 0.3645 58867TIP3 OH286663 3.632 4.240 10.636 0.0346 0.9096 -0.0096 58867TIP3 H186664 3.555 4.209 10.684 0.4622 -1.3184 -0.6497 58867TIP3 H286665 3.689 4.164 10.630 0.5095 1.3882 -3.0511 58868TIP3 OH286666 5.368 10.211 13.565 0.5911 -0.4001 -0.5884 58868TIP3 H186667 5.325 10.253 13.491 -0.7643 -1.7762 -0.6521 58868TIP3 H286668 5.390 10.282 13.624 0.0977 0.5592 -1.5236 58869TIP3 OH286669 8.096 3.544 9.269 0.3748 0.1781 0.0873 58869TIP3 H186670 8.025 3.595 9.230 0.7833 0.7828 0.1294 58869TIP3 H286671 8.151 3.520 9.195 -0.8589 -1.9310 -0.2348 58870TIP3 OH286672 5.954 3.042 12.678 0.0282 -0.4977 -0.1440 58870TIP3 H186673 6.011 2.968 12.695 0.1339 -0.4421 -0.2573 58870TIP3 H286674 6.013 3.114 12.657 -0.0900 -0.4868 -0.4416 58871TIP3 OH286675 1.344 1.261 12.554 -0.5952 0.4946 -0.0118 58871TIP3 H186676 1.331 1.351 12.525 0.5889 1.2780 1.7205 58871TIP3 H286677 1.255 1.225 12.560 -1.2114 2.0397 0.7243 58872TIP3 OH286678 10.154 8.218 12.390 -0.0147 -0.9919 0.3990 58872TIP3 H186679 10.135 8.312 12.386 1.8099 -0.5914 0.3295 58872TIP3 H286680 10.206 8.201 12.312 -0.6104 -2.1589 0.2319 58873TIP3 OH286681 11.487 5.374 12.033 0.0062 0.0341 -0.7690 58873TIP3 H186682 11.419 5.366 12.099 0.2147 0.0394 -0.5557 58873TIP3 H286683 11.556 5.425 12.075 1.6855 -2.8555 0.2235 58874TIP3 OH286684 7.756 3.081 14.903 0.1178 0.2536 0.8215 58874TIP3 H186685 7.813 3.111 14.833 -1.1296 -1.4743 -1.0443 58874TIP3 H286686 7.686 3.146 14.908 -0.1914 -0.0054 -0.0792 58875TIP3 OH286687 7.316 6.154 11.627 -0.4707 0.1692 -0.2435 58875TIP3 H186688 7.406 6.159 11.657 -0.7514 -1.1528 0.9111 58875TIP3 H286689 7.264 6.186 11.701 -0.9356 2.4144 -1.4294 58876TIP3 OH286690 0.211 1.578 13.315 -0.4308 0.2042 -0.8690 58876TIP3 H186691 0.160 1.639 13.368 0.2556 0.4547 -0.4855 58876TIP3 H286692 0.299 1.617 13.311 -0.2774 -0.1924 -1.5545 58877TIP3 OH286693 9.117 2.102 13.507 -0.1454 0.1725 0.2028 58877TIP3 H186694 9.182 2.049 13.461 0.1780 0.6477 0.1002 58877TIP3 H286695 9.168 2.162 13.561 -0.4368 1.5047 -0.9419 58878TIP3 OH286696 10.337 3.700 13.615 0.2126 0.5198 0.1521 58878TIP3 H186697 10.354 3.645 13.691 0.2354 -1.3783 -1.1701 58878TIP3 H286698 10.244 3.686 13.596 0.4184 0.2537 -0.7000 58879TIP3 OH286699 5.499 1.723 13.426 -0.1437 0.2433 0.0849 58879TIP3 H186700 5.487 1.712 13.332 -2.5534 1.1487 0.2223 58879TIP3 H286701 5.438 1.660 13.466 0.8884 -0.1788 1.0716 58880TIP3 OH286702 10.124 -0.010 11.771 -0.1802 -0.1099 -0.0912 58880TIP3 H186703 10.149 0.078 11.742 0.0011 0.6719 2.2717 58880TIP3 H286704 10.205 -0.060 11.767 -0.1534 -0.0200 -0.8550 58881TIP3 OH286705 11.106 9.149 13.749 -0.0450 -0.8277 -0.5445 58881TIP3 H186706 11.072 9.064 13.719 -1.5855 -0.4267 -0.0290 58881TIP3 H286707 11.137 9.192 13.669 -0.2112 -1.4571 -0.9519 58882TIP3 OH286708 3.273 5.737 12.446 -0.2793 0.9858 0.2146 58882TIP3 H186709 3.331 5.661 12.450 -0.0894 1.1386 0.3760 58882TIP3 H286710 3.218 5.729 12.524 -1.6703 -0.1079 -0.8337 58883TIP3 OH286711 4.582 2.072 14.167 -0.2608 -0.1247 -1.0342 58883TIP3 H186712 4.501 2.027 14.191 0.5847 -0.3812 1.6938 58883TIP3 H286713 4.633 2.006 14.121 0.5167 -1.7732 1.9670 58884TIP3 OH286714 8.270 2.202 8.470 0.4095 -0.0197 0.3925 58884TIP3 H186715 8.253 2.134 8.536 2.0278 -1.5804 -0.6944 58884TIP3 H286716 8.216 2.177 8.396 1.8377 -0.8233 -0.4211 58885TIP3 OH286717 0.141 1.464 10.635 -0.3664 0.1101 -0.1380 58885TIP3 H186718 0.206 1.431 10.573 -2.7829 -2.5140 -1.5101 58885TIP3 H286719 0.077 1.510 10.581 -1.7313 -0.8887 0.5661 58886TIP3 OH286720 8.630 8.135 12.705 -0.6332 -0.5213 -0.2980 58886TIP3 H186721 8.698 8.076 12.739 0.7423 -1.1800 -3.7393 58886TIP3 H286722 8.565 8.076 12.665 -0.1028 0.1631 -2.2929 58887TIP3 OH286723 8.109 1.992 14.958 0.2938 -0.7304 -0.2081 58887TIP3 H186724 8.076 1.966 15.044 -1.9562 -1.0697 -1.0946 58887TIP3 H286725 8.113 2.088 14.962 -0.2952 -0.7152 0.1240 58888TIP3 OH286726 6.998 0.138 12.610 -0.1565 -0.4980 -0.2122 58888TIP3 H186727 7.093 0.151 12.604 -0.1898 -0.5747 -1.0692 58888TIP3 H286728 6.984 0.106 12.699 0.9552 -3.0015 -0.8497 58889TIP3 OH286729 2.725 7.582 9.112 -0.5040 0.3929 -0.0604 58889TIP3 H186730 2.640 7.562 9.073 0.0109 -0.4086 -0.8006 58889TIP3 H286731 2.705 7.642 9.184 -1.9510 -1.4916 1.1861 58890TIP3 OH286732 4.630 0.443 14.149 -0.1683 0.4578 -0.1060 58890TIP3 H186733 4.587 0.426 14.233 -2.7211 1.0420 -1.2266 58890TIP3 H286734 4.578 0.395 14.085 1.7097 0.0488 -1.4057 58891TIP3 OH286735 6.900 1.209 9.547 -0.1360 -0.1643 -0.1874 58891TIP3 H186736 6.897 1.114 9.537 -0.3761 -0.1428 -0.3301 58891TIP3 H286737 6.967 1.224 9.613 -1.0677 -0.5139 0.8723 58892TIP3 OH286738 4.582 9.041 8.058 0.6780 -0.3416 0.4067 58892TIP3 H186739 4.501 9.005 8.093 0.3516 -0.1636 -0.1438 58892TIP3 H286740 4.610 8.976 7.992 0.5308 0.0008 0.0018 58893TIP3 OH286741 10.130 8.915 9.707 -0.3761 0.4230 -0.2881 58893TIP3 H186742 10.139 8.876 9.794 -1.4246 -0.0224 -0.3646 58893TIP3 H286743 10.058 8.977 9.717 -1.4935 -0.6846 -1.1781 58894TIP3 OH286744 7.937 3.278 12.891 -0.2786 -0.3764 -0.0948 58894TIP3 H186745 7.926 3.243 12.803 0.4647 -1.7051 0.3113 58894TIP3 H286746 8.021 3.243 12.920 -1.2582 -1.3622 1.7525 58895TIP3 OH286747 2.022 10.347 13.988 -0.2326 0.0389 -0.2900 58895TIP3 H186748 2.029 10.417 14.053 -1.0938 -1.0884 1.0892 58895TIP3 H286749 2.110 10.338 13.952 0.3282 0.5227 0.9256 58896TIP3 OH286750 4.310 9.797 13.571 -0.1058 -0.3265 -0.3081 58896TIP3 H186751 4.391 9.819 13.617 -0.1019 -1.8294 0.4467 58896TIP3 H286752 4.243 9.792 13.639 -0.6124 -0.1657 -0.7842 58897TIP3 OH286753 4.010 8.010 13.162 -0.3956 -0.1367 0.3239 58897TIP3 H186754 3.955 7.995 13.085 -0.0518 1.4939 -0.3006 58897TIP3 H286755 4.066 7.933 13.167 0.2884 0.1571 -1.7377 58898TIP3 OH286756 2.058 1.752 12.764 -0.3746 -0.5472 0.4664 58898TIP3 H186757 2.120 1.697 12.715 0.7027 -0.2837 1.5046 58898TIP3 H286758 2.053 1.711 12.850 -0.5862 0.2176 0.8209 58899TIP3 OH286759 2.563 10.154 14.064 -0.7884 -0.4464 -0.5339 58899TIP3 H186760 2.550 10.134 13.971 0.8589 2.0216 -1.3758 58899TIP3 H286761 2.495 10.218 14.085 -0.8762 -0.6587 -0.1551 58900TIP3 OH286762 10.604 3.777 9.327 -0.2646 0.2107 0.8834 58900TIP3 H186763 10.576 3.689 9.352 -0.0836 0.1892 1.0050 58900TIP3 H286764 10.697 3.768 9.306 -0.0314 0.5518 1.7467 58901TIP3 OH286765 6.891 2.561 11.401 -0.1355 0.3472 -0.2564 58901TIP3 H186766 6.985 2.577 11.417 -0.4490 2.8091 -0.3610 58901TIP3 H286767 6.848 2.595 11.480 -0.9897 -0.0763 -0.5346 58902TIP3 OH286768 5.081 10.826 14.151 0.0399 -0.5799 0.1564 58902TIP3 H186769 5.065 10.786 14.065 0.9201 -2.4080 0.8025 58902TIP3 H286770 5.131 10.905 14.131 -0.5981 -0.4493 -1.0641 58903TIP3 OH286771 9.299 7.866 9.454 -0.3001 -0.3406 -0.2602 58903TIP3 H186772 9.338 7.779 9.443 -1.0326 -1.2008 2.8578 58903TIP3 H286773 9.372 7.926 9.439 0.5262 -1.5370 -1.2780 58904TIP3 OH286774 8.886 6.367 13.993 0.6372 -0.4167 0.2724 58904TIP3 H186775 8.907 6.300 14.058 -1.3659 -0.6478 0.7324 58904TIP3 H286776 8.919 6.332 13.910 -2.3509 -3.1349 0.0642 58905TIP3 OH286777 6.305 6.046 13.689 0.7326 -0.3020 -0.0976 58905TIP3 H186778 6.265 5.960 13.699 2.3927 -1.0876 0.2190 58905TIP3 H286779 6.251 6.105 13.742 0.1675 -1.3444 0.5156 58906TIP3 OH286780 6.352 10.549 11.599 0.2169 -0.3178 -0.0173 58906TIP3 H186781 6.421 10.498 11.642 0.4209 0.2768 0.3668 58906TIP3 H286782 6.399 10.611 11.543 -0.0096 -0.0589 0.0773 58907TIP3 OH286783 2.653 10.448 10.667 0.0021 0.2466 -0.4074 58907TIP3 H186784 2.706 10.369 10.654 -0.1045 0.3168 -1.3365 58907TIP3 H286785 2.711 10.520 10.644 -0.1810 0.3807 -0.4522 58908TIP3 OH286786 1.244 0.951 10.978 0.3569 0.2334 -0.4054 58908TIP3 H186787 1.215 0.893 10.908 -0.5639 0.4476 -0.2046 58908TIP3 H286788 1.164 0.983 11.019 0.7115 3.2514 -1.7966 58909TIP3 OH286789 7.861 7.079 11.133 -0.1880 -0.3529 0.5754 58909TIP3 H186790 7.939 7.052 11.182 0.3350 0.0691 -0.0085 58909TIP3 H286791 7.803 7.116 11.199 0.5513 0.3114 0.8735 58910TIP3 OH286792 0.858 8.483 11.203 0.2054 0.6822 0.3314 58910TIP3 H186793 0.815 8.506 11.121 1.0348 1.0824 -0.0117 58910TIP3 H286794 0.938 8.537 11.204 0.2163 0.6798 1.3925 58911TIP3 OH286795 0.670 7.716 9.864 0.0795 0.2307 -0.5615 58911TIP3 H186796 0.761 7.738 9.882 -0.0082 0.3382 -0.2536 58911TIP3 H286797 0.660 7.627 9.898 -0.1229 0.4847 0.0540 58912TIP3 OH286798 3.117 8.552 10.512 -0.0252 0.2158 0.4338 58912TIP3 H186799 3.055 8.579 10.445 0.1252 0.1900 0.2817 58912TIP3 H286800 3.131 8.459 10.496 -1.1834 -0.1734 1.4775 58913TIP3 OH286801 5.275 0.290 14.524 -0.0843 0.4694 0.3082 58913TIP3 H186802 5.341 0.225 14.549 0.1035 0.0360 -1.2128 58913TIP3 H286803 5.323 0.373 14.523 0.6422 0.0725 -1.3886 58914TIP3 OH286804 10.325 10.004 14.701 -0.1372 -0.4724 0.1742 58914TIP3 H186805 10.243 10.017 14.653 -0.0279 0.9723 0.3380 58914TIP3 H286806 10.309 9.926 14.755 -0.8472 -1.1152 -0.9293 58915TIP3 OH286807 11.138 8.621 13.391 0.5777 0.2273 0.0455 58915TIP3 H186808 11.163 8.696 13.337 -0.5383 1.1159 0.7191 58915TIP3 H286809 11.057 8.589 13.352 0.0702 0.5230 0.8091 58916TIP3 OH286810 5.745 1.517 14.392 0.3037 0.5159 -0.3724 58916TIP3 H186811 5.840 1.523 14.383 0.1857 2.5408 -0.6971 58916TIP3 H286812 5.730 1.511 14.486 0.7243 0.3530 -0.3129 58917TIP3 OH286813 11.072 2.386 14.603 -0.4821 0.0292 -0.0345 58917TIP3 H186814 11.026 2.467 14.583 -1.9500 -0.2583 1.8888 58917TIP3 H286815 11.003 2.320 14.612 0.4782 -0.9118 0.7455 58918TIP3 OH286816 6.486 3.287 13.136 -0.3410 0.2699 0.4853 58918TIP3 H186817 6.416 3.306 13.198 0.7331 -0.6748 2.0744 58918TIP3 H286818 6.545 3.363 13.143 -1.0250 0.9341 -0.6444 58919TIP3 OH286819 0.173 1.349 15.034 -0.2402 -0.3992 -0.0900 58919TIP3 H186820 0.181 1.308 14.948 -0.7124 1.6278 -1.1406 58919TIP3 H286821 0.084 1.385 15.035 0.7827 2.3362 -0.0497 58920TIP3 OH286822 5.427 8.802 11.797 -0.3156 0.0022 -0.0694 58920TIP3 H186823 5.522 8.794 11.795 -0.1979 0.4583 1.9362 58920TIP3 H286824 5.410 8.885 11.841 -1.6375 -0.2004 -0.1504 58921TIP3 OH286825 11.326 1.956 6.692 0.3539 -0.0437 -0.2168 58921TIP3 H186826 11.281 1.903 6.758 -1.1000 1.4319 0.0866 58921TIP3 H286827 11.411 1.976 6.730 0.1723 -0.5949 0.4854 58922TIP3 OH286828 10.898 3.271 8.939 -0.4604 0.1388 -0.2087 58922TIP3 H186829 10.830 3.281 8.873 0.1195 -0.3761 -0.9083 58922TIP3 H286830 10.928 3.360 8.957 -0.8153 0.3051 -0.4334 58923TIP3 OH286831 1.631 10.787 8.222 1.0290 0.2723 -0.0270 58923TIP3 H186832 1.546 10.749 8.201 1.6627 -1.6068 0.6297 58923TIP3 H286833 1.650 10.756 8.311 2.6471 0.2015 -0.3720 58924TIP3 OH286834 7.810 6.807 12.670 0.3078 -0.0897 -0.2586 58924TIP3 H186835 7.727 6.773 12.702 1.1527 -0.9749 1.0972 58924TIP3 H286836 7.863 6.729 12.653 0.7652 0.4538 -1.4036 58925TIP3 OH286837 4.969 3.249 13.550 0.3753 0.1964 0.0839 58925TIP3 H186838 4.890 3.271 13.501 0.1776 -3.1567 -1.3615 58925TIP3 H286839 4.940 3.186 13.615 1.7669 -0.8631 -0.2738 58926TIP3 OH286840 6.648 8.562 14.987 -0.4398 -0.3140 0.2972 58926TIP3 H186841 6.693 8.492 15.033 -0.8411 0.1424 1.4079 58926TIP3 H286842 6.567 8.576 15.036 -0.1752 1.2159 0.3550 58927TIP3 OH286843 2.327 6.573 12.101 0.1175 -0.5477 -0.2777 58927TIP3 H186844 2.284 6.642 12.050 -0.4234 -0.6894 -0.0216 58927TIP3 H286845 2.271 6.496 12.087 -0.1736 -0.5297 0.7160 58928TIP3 OH286846 0.925 9.576 10.043 0.1445 0.3006 -0.0005 58928TIP3 H186847 0.833 9.598 10.029 0.4007 1.4988 0.0520 58928TIP3 H286848 0.958 9.552 9.956 -0.6100 -1.8554 0.2486 58929TIP3 OH286849 1.775 2.956 13.519 0.7433 0.0216 -0.8394 58929TIP3 H186850 1.760 3.046 13.546 -1.7929 0.3166 -2.8377 58929TIP3 H286851 1.778 2.959 13.423 0.4300 -2.0326 -0.9723 58930TIP3 OH286852 2.391 4.607 12.541 -0.0099 0.0595 0.5647 58930TIP3 H186853 2.366 4.584 12.631 0.0139 -0.6142 0.4013 58930TIP3 H286854 2.487 4.607 12.543 0.0527 -2.1079 0.0289 58931TIP3 OH286855 6.123 3.324 12.627 0.1902 0.2911 0.1815 58931TIP3 H186856 6.106 3.340 12.720 -0.7581 -0.2224 0.1045 58931TIP3 H286857 6.109 3.409 12.585 -0.7173 0.2316 0.3353 58932TIP3 OH286858 9.863 0.244 8.106 0.0822 0.6361 0.3053 58932TIP3 H186859 9.894 0.311 8.045 -1.3294 0.2163 -0.9278 58932TIP3 H286860 9.915 0.166 8.086 2.4397 1.5040 2.4104 58933TIP3 OH286861 9.942 0.500 9.878 0.2546 0.7701 0.0581 58933TIP3 H186862 9.914 0.500 9.786 1.3807 0.6055 -0.3004 58933TIP3 H286863 9.978 0.588 9.892 0.0473 0.8085 0.3551 58934TIP3 OH286864 6.118 5.220 10.984 -0.1709 0.4582 -0.5904 58934TIP3 H186865 6.156 5.296 10.940 -0.5961 0.3396 -1.1774 58934TIP3 H286866 6.031 5.249 11.011 0.0722 0.5153 0.1447 58935TIP3 OH286867 4.933 0.228 13.355 -0.3915 -0.3108 -0.3604 58935TIP3 H186868 4.904 0.137 13.362 0.4325 -0.4899 0.9430 58935TIP3 H286869 4.962 0.237 13.264 0.5782 -1.6849 -0.2119 58936TIP3 OH286870 3.306 7.605 11.455 -0.7260 -0.0841 -0.3027 58936TIP3 H186871 3.284 7.528 11.507 -0.4787 0.2469 0.3048 58936TIP3 H286872 3.343 7.570 11.374 -0.9755 -0.6070 -0.1944 58937TIP3 OH286873 5.444 5.946 12.041 -0.3120 -0.2013 0.2565 58937TIP3 H186874 5.473 6.033 12.012 -0.0621 -0.4013 -0.1096 58937TIP3 H286875 5.524 5.894 12.044 -0.5996 -0.7286 -0.6592 58938TIP3 OH286876 6.790 11.417 11.695 -0.0935 0.0949 -0.1088 58938TIP3 H186877 6.743 11.459 11.767 -1.8499 -0.8742 -0.6137 58938TIP3 H286878 6.834 11.489 11.650 0.0889 0.8622 1.2420 58939TIP3 OH286879 6.605 9.754 13.944 -0.1375 -0.2811 -0.0117 58939TIP3 H186880 6.638 9.681 13.996 -0.5240 -0.9043 -0.6326 58939TIP3 H286881 6.664 9.761 13.870 0.5806 0.7913 0.6246 58940TIP3 OH286882 4.215 0.414 14.174 -0.2586 0.2391 0.3019 58940TIP3 H186883 4.218 0.408 14.269 -1.3608 -1.1785 0.2718 58940TIP3 H286884 4.122 0.406 14.152 -0.1586 1.6742 -0.8521 58941TIP3 OH286885 1.376 0.225 11.791 -0.2191 0.3629 -0.0404 58941TIP3 H186886 1.402 0.270 11.711 0.5065 0.8806 0.4717 58941TIP3 H286887 1.450 0.168 11.812 -0.8684 -0.6325 -0.3363 58942TIP3 OH286888 10.617 6.708 11.393 0.1219 0.1916 0.6191 58942TIP3 H186889 10.602 6.624 11.436 0.0742 -1.7615 -2.7959 58942TIP3 H286890 10.533 6.753 11.396 0.2189 0.3234 2.7320 58943TIP3 OH286891 10.059 1.120 9.049 -0.1331 0.0764 0.0989 58943TIP3 H186892 10.081 1.027 9.046 0.0293 0.1472 -1.7357 58943TIP3 H286893 10.069 1.151 8.959 2.2411 2.4485 1.0218 58944TIP3 OH286894 10.856 9.661 13.630 -0.5620 0.2930 0.1186 58944TIP3 H186895 10.808 9.578 13.620 0.3395 -0.1666 -0.5917 58944TIP3 H286896 10.882 9.663 13.722 -0.0514 -0.5348 0.0055 58945TIP3 OH286897 6.685 3.426 9.919 0.8020 -0.6198 -0.3146 58945TIP3 H186898 6.594 3.450 9.935 1.4374 0.7758 1.4620 58945TIP3 H286899 6.709 3.477 9.841 0.6388 0.6433 0.4278 58946TIP3 OH286900 8.924 3.428 12.275 -0.1634 -0.2308 -0.4177 58946TIP3 H186901 9.006 3.392 12.240 0.7254 2.6574 -1.5377 58946TIP3 H286902 8.942 3.443 12.368 0.5860 0.3419 -0.6480 58947TIP3 OH286903 5.161 10.011 12.237 -0.8626 -0.0512 0.4949 58947TIP3 H186904 5.224 10.042 12.302 0.6149 -0.2480 -0.7706 58947TIP3 H286905 5.123 9.932 12.276 1.4451 -1.3265 0.3822 58948TIP3 OH286906 3.835 2.349 15.032 -0.5802 -0.1248 -0.0990 58948TIP3 H186907 3.742 2.366 15.048 -0.4763 0.0080 0.3743 58948TIP3 H286908 3.855 2.271 15.084 -0.2441 0.3050 0.4293 58949TIP3 OH286909 8.240 2.472 13.208 0.5424 -0.2930 -0.0721 58949TIP3 H186910 8.210 2.536 13.144 1.1550 1.1929 1.0899 58949TIP3 H286911 8.187 2.487 13.285 0.1251 -1.7688 -0.0410 58950TIP3 OH286912 1.549 0.050 13.685 0.1081 -0.2604 -0.2720 58950TIP3 H186913 1.513 -0.025 13.733 -1.9885 1.2912 0.7146 58950TIP3 H286914 1.598 0.010 13.613 1.0113 -2.6159 1.4963 58951TIP3 OH286915 3.630 3.646 13.859 0.1229 -0.4408 0.1808 58951TIP3 H186916 3.544 3.641 13.900 -0.7401 -3.1485 -1.6436 58951TIP3 H286917 3.678 3.572 13.895 0.9037 -0.2063 -0.3578 58952TIP3 OH286918 5.139 6.085 10.619 0.0671 0.5276 0.2513 58952TIP3 H186919 5.043 6.085 10.614 0.0562 0.9802 0.3492 58952TIP3 H286920 5.167 6.114 10.532 0.0647 1.8641 0.6706 58953TIP3 OH286921 8.397 11.154 14.187 0.2251 0.2220 0.3834 58953TIP3 H186922 8.386 11.159 14.282 0.5719 0.8477 0.3984 58953TIP3 H286923 8.339 11.083 14.159 -1.1863 1.1529 0.8602 58954TIP3 OH286924 5.511 5.543 9.435 -0.3199 0.4946 0.1796 58954TIP3 H186925 5.482 5.467 9.384 0.8027 0.9576 -1.2013 58954TIP3 H286926 5.431 5.595 9.448 -0.9658 -0.5385 0.5369 58955TIP3 OH286927 1.861 0.857 11.307 0.0541 -0.2091 -0.2218 58955TIP3 H186928 1.793 0.835 11.244 -1.0298 1.8021 0.1754 58955TIP3 H286929 1.823 0.833 11.392 0.5177 -0.5971 -0.1172 58956TIP3 OH286930 4.064 2.699 10.670 -0.2322 -0.0318 -0.1520 58956TIP3 H186931 4.049 2.654 10.587 -1.0661 1.1027 -0.6384 58956TIP3 H286932 4.078 2.629 10.733 1.4642 -0.9139 -1.4162 58957TIP3 OH286933 8.712 5.747 11.638 -0.6934 0.4687 0.1056 58957TIP3 H186934 8.727 5.717 11.727 1.0113 2.4696 0.5646 58957TIP3 H286935 8.782 5.708 11.586 0.8923 2.6062 0.5099 58958TIP3 OH286936 4.355 0.892 14.004 0.0890 0.5772 0.0455 58958TIP3 H186937 4.288 0.858 13.945 -2.1324 0.1537 2.6338 58958TIP3 H286938 4.430 0.834 13.990 -1.0226 -0.6862 -0.9846 58959TIP3 OH286939 8.571 6.728 11.582 -0.4221 0.2669 0.4599 58959TIP3 H186940 8.555 6.634 11.585 -0.0077 0.1858 0.2001 58959TIP3 H286941 8.543 6.760 11.668 1.1735 -0.3700 1.2609 58960TIP3 OH286942 7.896 9.668 10.285 -0.5107 -0.4012 0.3484 58960TIP3 H186943 7.945 9.720 10.349 -2.4525 0.0593 1.5618 58960TIP3 H286944 7.887 9.725 10.209 2.3489 -1.1690 -0.7191 58961TIP3 OH286945 8.404 9.991 11.698 0.3299 -0.0006 -0.0301 58961TIP3 H186946 8.362 10.043 11.630 -0.2521 -0.5108 -0.0708 58961TIP3 H286947 8.408 10.050 11.774 0.3220 0.3329 -0.2877 58962TIP3 OH286948 2.058 10.491 11.777 -0.2210 -0.0380 0.3954 58962TIP3 H186949 2.066 10.551 11.851 -2.3487 -0.1839 0.8004 58962TIP3 H286950 1.993 10.427 11.805 0.9970 -1.7832 -0.5470 58963TIP3 OH286951 5.338 8.056 13.402 0.6309 0.8780 -0.7489 58963TIP3 H186952 5.296 8.061 13.316 -0.4508 1.6796 -0.1939 58963TIP3 H286953 5.350 8.147 13.428 1.7656 0.6513 -0.4123 58964TIP3 OH286954 11.460 1.438 9.174 0.1881 -0.3231 0.2160 58964TIP3 H186955 11.441 1.350 9.207 0.4251 -0.4307 0.0702 58964TIP3 H286956 11.440 1.433 9.081 -0.9813 0.1264 0.4347 58965TIP3 OH286957 2.281 6.946 9.341 -0.0146 -0.5993 0.8314 58965TIP3 H186958 2.375 6.961 9.336 0.3284 -2.6684 0.1159 58965TIP3 H286959 2.246 7.024 9.384 1.6662 1.4527 -1.2746 58966TIP3 OH286960 4.304 4.591 14.032 0.4394 -0.0431 -0.2591 58966TIP3 H186961 4.278 4.501 14.017 -1.7838 0.2838 1.1108 58966TIP3 H286962 4.225 4.642 14.015 1.4568 1.5731 -0.3433 58967TIP3 OH286963 3.845 3.460 12.055 0.0997 -0.5949 -0.1313 58967TIP3 H186964 3.866 3.400 11.983 3.6176 2.1940 -1.7298 58967TIP3 H286965 3.910 3.440 12.122 1.7064 1.6107 -0.9226 58968TIP3 OH286966 9.389 5.612 9.630 0.0031 0.2383 0.1228 58968TIP3 H186967 9.362 5.552 9.699 -0.4337 0.9575 0.5894 58968TIP3 H286968 9.438 5.558 9.568 -1.3861 -0.8342 -0.0817 58969TIP3 OH286969 5.538 10.051 12.229 -0.5426 0.3316 -0.2076 58969TIP3 H186970 5.460 10.049 12.284 -1.2384 -0.5517 -1.1826 58969TIP3 H286971 5.562 10.143 12.224 -0.5051 0.4321 1.4990 58970TIP3 OH286972 5.711 7.043 12.706 0.2229 0.1478 0.3443 58970TIP3 H186973 5.691 6.954 12.734 0.1135 -0.3465 -1.2048 58970TIP3 H286974 5.787 7.069 12.758 -1.5528 0.3252 3.0130 58971TIP3 OH286975 4.237 10.550 10.281 -0.6733 0.5092 0.3291 58971TIP3 H186976 4.179 10.561 10.206 -0.7250 -0.3205 0.2480 58971TIP3 H286977 4.199 10.605 10.349 -1.3907 0.1866 0.1883 58972TIP3 OH286978 6.280 6.766 9.976 0.5579 -0.1308 -0.3864 58972TIP3 H186979 6.241 6.720 10.050 0.4608 1.6440 0.7404 58972TIP3 H286980 6.363 6.801 10.011 0.9620 -0.0395 -1.4003 58973TIP3 OH286981 0.514 1.642 10.465 0.0768 -0.1888 -0.5577 58973TIP3 H186982 0.582 1.609 10.407 0.6928 1.1815 -0.6492 58973TIP3 H286983 0.440 1.661 10.408 0.2246 -0.0773 -0.7139 58974TIP3 OH286984 4.213 6.871 9.837 0.1800 0.1395 0.2055 58974TIP3 H186985 4.269 6.836 9.768 -0.2959 2.5232 -1.5247 58974TIP3 H286986 4.126 6.876 9.798 -0.3664 0.4039 1.3948 58975TIP3 OH286987 1.082 11.404 8.585 0.1123 -0.3937 0.0783 58975TIP3 H186988 1.163 11.451 8.606 -0.3829 -0.0222 1.2234 58975TIP3 H286989 1.092 11.379 8.493 1.0656 0.5879 -0.1082 58976TIP3 OH286990 3.719 10.810 15.059 -0.0652 -0.7260 0.0090 58976TIP3 H186991 3.743 10.838 15.148 -1.8525 0.7983 0.0827 58976TIP3 H286992 3.709 10.715 15.065 1.0345 -0.7853 1.1345 58977TIP3 OH286993 7.681 10.547 11.164 0.2063 -0.5974 0.5349 58977TIP3 H186994 7.666 10.476 11.102 -1.9607 -1.2021 1.6540 58977TIP3 H286995 7.775 10.563 11.159 0.3140 -1.4751 -1.9298 58978TIP3 OH286996 4.790 7.862 14.660 -0.1973 -0.8365 -0.0601 58978TIP3 H186997 4.773 7.948 14.698 -1.1744 -0.7803 -0.6129 58978TIP3 H286998 4.885 7.853 14.666 -0.2319 -0.4635 1.5845 58979TIP3 OH286999 0.402 10.028 13.710 -0.1542 -0.3611 0.1876 58979TIP3 H187000 0.356 10.103 13.747 0.4119 -0.6394 1.5315 58979TIP3 H287001 0.402 10.044 13.616 0.8459 1.8765 0.4892 58980TIP3 OH287002 9.816 6.360 12.319 -0.8772 -0.5431 0.5165 58980TIP3 H187003 9.899 6.406 12.329 -1.4094 0.6192 -0.1896 58980TIP3 H287004 9.807 6.310 12.399 0.5603 -0.7882 0.5529 58981TIP3 OH287005 9.421 1.784 7.815 0.6413 -0.0589 0.2204 58981TIP3 H187006 9.434 1.856 7.876 -0.3968 0.2708 0.0715 58981TIP3 H287007 9.342 1.739 7.847 -0.3093 0.5115 -1.2274 58982TIP3 OH287008 7.054 5.997 8.325 0.0152 0.1194 -0.0944 58982TIP3 H187009 7.080 5.999 8.417 0.2106 0.6253 -0.1613 58982TIP3 H287010 6.971 5.949 8.325 -0.2798 0.6201 0.4131 58983TIP3 OH287011 11.320 1.601 13.339 0.4653 0.4396 0.2333 58983TIP3 H187012 11.388 1.582 13.274 -0.1163 2.4586 -1.0639 58983TIP3 H287013 11.251 1.645 13.289 -2.2503 -2.2496 1.3130 58984TIP3 OH287014 10.551 3.481 11.934 0.2007 -0.2405 -0.5257 58984TIP3 H187015 10.462 3.516 11.936 -1.0818 -3.1646 -1.0149 58984TIP3 H287016 10.591 3.512 12.015 -0.4611 2.8358 -1.2336 58985TIP3 OH287017 1.122 7.201 13.330 -0.7053 0.3053 0.5166 58985TIP3 H187018 1.186 7.158 13.387 -0.0429 0.0578 -0.3896 58985TIP3 H287019 1.038 7.160 13.352 -0.4934 0.3716 1.4529 58986TIP3 OH287020 2.400 10.423 9.629 -0.3697 -0.2874 -0.2516 58986TIP3 H187021 2.385 10.362 9.557 0.0569 0.3041 -0.8593 58986TIP3 H287022 2.446 10.497 9.588 2.2458 -1.0670 1.0897 58987TIP3 OH287023 2.954 2.262 9.897 -0.8606 -0.1893 -0.5687 58987TIP3 H187024 2.973 2.355 9.904 0.4364 -0.5354 1.3625 58987TIP3 H287025 2.871 2.257 9.851 -0.6421 1.8775 -1.2705 58988TIP3 OH287026 8.911 2.275 13.446 0.9605 -0.4353 -0.8336 58988TIP3 H187027 8.897 2.231 13.363 0.9021 -0.4431 -0.8201 58988TIP3 H287028 8.994 2.241 13.478 0.3869 -1.3781 -0.2927 58989TIP3 OH287029 8.207 1.607 15.009 0.3672 0.1614 -0.4158 58989TIP3 H187030 8.188 1.666 14.937 -1.4532 -0.4817 -0.4969 58989TIP3 H287031 8.303 1.597 15.006 0.5536 1.8194 -1.3706 58990TIP3 OH287032 7.059 7.910 13.480 0.6027 0.2778 0.5494 58990TIP3 H187033 7.017 7.995 13.465 0.3471 -0.0399 -0.6470 58990TIP3 H287034 7.077 7.908 13.574 -0.3148 1.2309 0.7614 58991TIP3 OH287035 7.344 6.077 9.017 0.2771 -0.0870 -0.2345 58991TIP3 H187036 7.276 6.144 9.002 -0.4368 -0.9307 -0.8407 58991TIP3 H287037 7.374 6.053 8.929 0.0661 -1.0238 -0.0591 58992TIP3 OH287038 9.038 0.499 11.220 0.4680 -0.2448 -0.2678 58992TIP3 H187039 9.018 0.486 11.312 1.1201 1.3581 0.1493 58992TIP3 H287040 9.109 0.437 11.202 -0.3002 -1.2313 0.0324 58993TIP3 OH287041 1.545 6.539 13.976 -0.2893 0.0215 -0.3309 58993TIP3 H187042 1.455 6.566 13.994 -0.7919 -0.9301 -1.3165 58993TIP3 H287043 1.537 6.458 13.925 1.1257 -0.1819 -0.2821 58994TIP3 OH287044 8.429 11.144 10.136 0.2363 -0.1775 -0.0407 58994TIP3 H187045 8.415 11.184 10.221 -1.2425 -0.2931 -0.1981 58994TIP3 H287046 8.361 11.182 10.080 -0.3089 -1.8341 -0.5567 58995TIP3 OH287047 1.132 9.263 12.871 0.2363 -0.4234 -0.0327 58995TIP3 H187048 1.127 9.273 12.966 0.0491 -0.1306 -0.0718 58995TIP3 H287049 1.148 9.351 12.839 1.5787 -0.6985 -0.1936 58996TIP3 OH287050 7.050 1.321 14.244 -0.5825 0.0327 0.4231 58996TIP3 H187051 7.034 1.286 14.332 -2.6718 -1.6568 -0.5476 58996TIP3 H287052 7.121 1.266 14.210 0.4489 0.8930 1.1233 58997TIP3 OH287053 3.076 4.352 13.116 -0.5068 -0.2520 -0.3434 58997TIP3 H187054 2.994 4.311 13.142 -0.4590 -0.2771 -0.2321 58997TIP3 H287055 3.143 4.308 13.169 -0.2158 -1.4461 -1.6239 58998TIP3 OH287056 6.884 4.688 10.137 0.0240 0.6185 0.2218 58998TIP3 H187057 6.913 4.762 10.084 0.5405 -0.0086 -0.3809 58998TIP3 H287058 6.797 4.666 10.101 -0.4684 1.3978 0.8986 58999TIP3 OH287059 2.617 1.894 10.206 0.0619 -0.1166 0.0052 58999TIP3 H187060 2.670 1.830 10.159 1.1953 2.6376 -2.8075 58999TIP3 H287061 2.586 1.954 10.138 -0.3744 2.7104 2.4844 59000TIP3 OH287062 9.361 11.158 12.149 0.1637 0.2603 -0.2066 59000TIP3 H187063 9.402 11.218 12.212 -0.8217 1.2717 -0.5072 59000TIP3 H287064 9.292 11.114 12.198 -0.3574 0.7713 -0.4730 59001TIP3 OH287065 2.915 0.607 8.387 -0.1300 0.2571 0.5238 59001TIP3 H187066 2.966 0.611 8.468 0.4032 2.0651 0.1581 59001TIP3 H287067 2.966 0.550 8.330 0.2779 0.1899 0.9453 59002TIP3 OH287068 8.797 5.315 11.906 -0.1015 -0.5068 0.3529 59002TIP3 H187069 8.846 5.395 11.892 1.2047 -1.3012 0.1815 59002TIP3 H287070 8.705 5.340 11.897 0.3405 0.4677 -2.4597 59003TIP3 OH287071 5.003 10.625 11.985 0.3790 0.4516 0.0483 59003TIP3 H187072 5.060 10.588 12.053 0.8501 -2.2927 -1.6966 59003TIP3 H287073 5.058 10.626 11.906 -0.9931 0.8950 -0.9334 59004TIP3 OH287074 6.780 10.244 8.296 -0.5152 0.3091 -0.2304 59004TIP3 H187075 6.773 10.167 8.353 0.0222 -1.5721 -2.5435 59004TIP3 H287076 6.693 10.254 8.257 -0.4896 0.6532 -0.2026 59005TIP3 OH287077 7.647 8.945 10.474 0.2093 -0.0606 0.2478 59005TIP3 H187078 7.654 8.912 10.385 0.2681 -0.9995 0.5832 59005TIP3 H287079 7.566 8.907 10.508 -0.1408 0.8010 0.3891 59006TIP3 OH287080 1.850 3.522 13.975 -0.1748 0.3812 0.6673 59006TIP3 H187081 1.864 3.609 13.938 -1.2657 -0.3322 -1.6312 59006TIP3 H287082 1.755 3.511 13.973 0.0153 -1.8156 -1.7147 59007TIP3 OH287083 9.894 8.575 14.385 -0.3218 -0.0922 -0.1754 59007TIP3 H187084 9.863 8.660 14.354 0.1296 -0.1120 -0.6717 59007TIP3 H287085 9.817 8.517 14.377 -0.7631 0.3665 0.5950 59008TIP3 OH287086 2.835 6.406 15.055 -0.0653 0.0058 -0.2199 59008TIP3 H187087 2.789 6.473 15.005 0.5853 1.4431 1.0363 59008TIP3 H287088 2.923 6.404 15.018 -0.2288 -0.5264 -0.5869 59009TIP3 OH287089 6.736 9.295 11.711 -0.1529 -0.4481 -0.3831 59009TIP3 H187090 6.700 9.306 11.623 -0.2583 -0.9983 -0.4082 59009TIP3 H287091 6.708 9.374 11.757 -2.5485 -1.4157 -0.0250 59010TIP3 OH287092 11.475 11.308 13.569 -0.1527 -0.6896 -0.6339 59010TIP3 H187093 11.471 11.306 13.664 -1.5530 -1.1938 -0.6853 59010TIP3 H287094 11.471 11.401 13.546 0.1709 -0.5703 -0.2159 59011TIP3 OH287095 0.585 0.626 12.273 -0.4319 -0.0999 0.7282 59011TIP3 H187096 0.593 0.588 12.185 -1.3216 1.5967 -0.1305 59011TIP3 H287097 0.513 0.578 12.313 -0.3262 -0.5764 0.3592 59012TIP3 OH287098 7.792 4.287 12.015 0.3006 -0.1775 -0.6199 59012TIP3 H187099 7.784 4.371 12.060 0.1136 0.0421 -1.0539 59012TIP3 H287100 7.742 4.226 12.070 0.0263 0.0976 -0.5590 59013TIP3 OH287101 2.333 4.803 13.348 0.1211 -0.2955 0.6187 59013TIP3 H187102 2.397 4.858 13.393 -1.3258 1.3373 0.7907 59013TIP3 H287103 2.383 4.727 13.318 2.4155 1.4591 -0.3337 59014TIP3 OH287104 5.429 5.573 8.134 -0.1401 0.4301 -0.2793 59014TIP3 H187105 5.505 5.632 8.132 -0.1446 0.4871 0.7887 59014TIP3 H287106 5.381 5.599 8.212 -0.2320 -0.8851 0.1250 59015TIP3 OH287107 9.183 10.792 10.241 -0.1170 -0.5733 -0.6636 59015TIP3 H187108 9.105 10.766 10.193 -2.1746 2.2498 0.8657 59015TIP3 H287109 9.189 10.887 10.229 0.9572 -0.1850 2.1282 59016TIP3 OH287110 10.413 1.647 12.172 0.5126 0.1017 0.1719 59016TIP3 H187111 10.483 1.595 12.212 0.1374 -0.1874 0.4673 59016TIP3 H287112 10.458 1.707 12.113 0.9244 -0.8246 -0.4732 59017TIP3 OH287113 5.003 11.367 14.173 0.2142 -0.0704 -0.8035 59017TIP3 H187114 4.925 11.415 14.146 1.8208 3.3808 0.0972 59017TIP3 H287115 5.034 11.325 14.092 -1.7716 -0.4071 -1.4490 59018TIP3 OH287116 1.537 0.426 10.228 -0.4075 0.0757 -0.4281 59018TIP3 H187117 1.568 0.371 10.156 -0.8518 1.4668 -1.7280 59018TIP3 H287118 1.444 0.440 10.210 -0.5243 0.4604 0.4255 59019TIP3 OH287119 9.878 8.676 11.866 -0.1032 0.0645 0.4235 59019TIP3 H187120 9.848 8.733 11.936 -1.9547 -1.0299 0.5958 59019TIP3 H287121 9.834 8.710 11.787 0.0703 -0.1444 0.2356 59020TIP3 OH287122 2.934 1.029 10.593 0.3377 -0.8927 0.0663 59020TIP3 H187123 2.889 0.947 10.572 0.2867 -0.9843 0.5317 59020TIP3 H287124 3.026 1.006 10.599 0.4079 -0.7747 -0.5252 59021TIP3 OH287125 11.534 5.639 14.448 0.0730 0.3607 0.1900 59021TIP3 H187126 11.477 5.601 14.515 1.0243 -0.9194 0.2985 59021TIP3 H287127 11.547 5.730 14.477 -0.3010 0.0995 1.2297 59022TIP3 OH287128 2.916 1.381 9.856 -0.3099 -0.0710 -0.0972 59022TIP3 H187129 2.989 1.430 9.820 -1.0397 -0.1568 -1.8045 59022TIP3 H287130 2.919 1.297 9.811 -0.6089 -0.6218 0.8875 59023TIP3 OH287131 8.264 0.204 13.806 -0.4311 0.0459 -0.1522 59023TIP3 H187132 8.323 0.275 13.834 1.4475 -1.2201 -0.6957 59023TIP3 H287133 8.303 0.125 13.843 -2.0211 -0.8291 -0.2517 59024TIP3 OH287134 0.940 3.467 11.164 -0.2734 -0.0697 -0.1608 59024TIP3 H187135 0.863 3.481 11.108 0.8334 0.8116 -1.5541 59024TIP3 H287136 1.013 3.460 11.102 1.0452 1.1892 1.1676 59025TIP3 OH287137 4.852 10.074 10.003 0.1345 0.4451 0.4886 59025TIP3 H187138 4.792 10.025 10.059 1.3392 -1.1505 0.4586 59025TIP3 H287139 4.801 10.149 9.973 -1.3376 -0.0325 1.6729 59026TIP3 OH287140 3.637 5.279 13.756 -0.0410 0.1186 -0.4492 59026TIP3 H187141 3.662 5.366 13.787 0.0288 -0.0601 0.0092 59026TIP3 H287142 3.581 5.295 13.680 2.3821 0.5259 -2.2839 59027TIP3 OH287143 6.936 2.766 8.956 -0.2673 0.1666 0.3943 59027TIP3 H187144 6.960 2.731 9.042 0.2350 0.5659 0.4218 59027TIP3 H287145 6.959 2.696 8.895 1.7380 0.7920 0.3404 59028TIP3 OH287146 3.796 10.012 8.751 0.7270 -0.0591 -0.0479 59028TIP3 H187147 3.832 10.100 8.764 0.1217 0.1976 -0.1055 59028TIP3 H287148 3.802 9.970 8.837 -0.9764 0.7849 0.5131 59029TIP3 OH287149 3.622 5.037 10.172 -0.6583 0.1401 0.1291 59029TIP3 H187150 3.691 4.971 10.179 -0.7223 0.1613 1.1964 59029TIP3 H287151 3.652 5.096 10.103 1.1695 1.0454 1.6002 59030TIP3 OH287152 11.047 10.156 9.368 -0.5669 0.2619 0.1663 59030TIP3 H187153 11.085 10.209 9.297 -2.1557 -0.1241 -1.0332 59030TIP3 H287154 11.102 10.175 9.443 2.0665 -0.3819 -1.4657 59031TIP3 OH287155 4.460 6.294 11.661 0.0415 -0.3757 -0.1015 59031TIP3 H187156 4.531 6.257 11.608 0.0132 -0.5860 0.0068 59031TIP3 H287157 4.460 6.242 11.741 -0.8638 -1.0102 -0.4976 59032TIP3 OH287158 1.936 5.210 12.812 -0.1260 -0.1536 0.1728 59032TIP3 H187159 1.991 5.135 12.832 0.3345 -0.3935 -1.7818 59032TIP3 H287160 1.863 5.174 12.761 0.7780 0.8177 -1.9256 59033TIP3 OH287161 8.634 2.247 12.202 -0.8158 -0.1781 0.2419 59033TIP3 H187162 8.685 2.167 12.191 0.1667 0.4412 0.1840 59033TIP3 H287163 8.673 2.290 12.279 -0.4753 0.8787 -0.5047 59034TIP3 OH287164 10.043 7.513 13.341 -0.1933 -0.3017 -0.4519 59034TIP3 H187165 9.961 7.487 13.382 -1.0715 -0.0628 -1.9627 59034TIP3 H287166 10.023 7.597 13.299 1.4906 0.9249 1.0498 59035TIP3 OH287167 10.689 2.184 7.259 0.0317 0.1372 -0.9321 59035TIP3 H187168 10.730 2.187 7.172 1.2969 -0.2453 -0.3726 59035TIP3 H287169 10.705 2.271 7.295 -0.4484 0.2788 -1.0549 59036TIP3 OH287170 0.313 1.132 12.906 0.5292 -0.1256 -0.0644 59036TIP3 H187171 0.325 1.160 12.997 -0.4022 0.2539 -0.0515 59036TIP3 H287172 0.307 1.213 12.856 -1.7341 -0.2689 -0.0894 59037TIP3 OH287173 5.496 0.326 12.738 -0.1532 0.6266 -0.2070 59037TIP3 H187174 5.425 0.387 12.760 -0.5169 0.0960 0.1180 59037TIP3 H287175 5.562 0.342 12.806 -0.7975 -0.2244 0.6541 59038TIP3 OH287176 2.287 1.587 14.226 0.7440 -0.3430 0.0605 59038TIP3 H187177 2.204 1.572 14.181 0.8085 3.9752 -2.0392 59038TIP3 H287178 2.267 1.574 14.319 -2.3656 0.5768 -0.3648 59039TIP3 OH287179 11.029 11.049 13.774 -0.1819 -0.3575 0.4415 59039TIP3 H187180 10.945 11.046 13.729 0.4396 0.9661 -0.8733 59039TIP3 H287181 11.094 11.043 13.704 0.8312 -1.0167 1.4049 59040TIP3 OH287182 8.718 10.173 12.692 -0.7567 -0.6376 0.0156 59040TIP3 H187183 8.677 10.218 12.765 -0.1740 0.2718 -0.2004 59040TIP3 H287184 8.653 10.108 12.664 -1.7069 0.2175 0.1893 59041TIP3 OH287185 6.892 3.087 11.936 0.2283 0.0439 -0.2571 59041TIP3 H187186 6.947 3.118 12.008 0.4637 0.3944 -0.5852 59041TIP3 H287187 6.866 3.166 11.890 -1.0567 -0.0716 0.2485 59042TIP3 OH287188 0.842 1.510 12.870 -0.2128 0.0648 -0.0851 59042TIP3 H187189 0.857 1.441 12.935 0.6645 1.5011 1.3448 59042TIP3 H287190 0.897 1.583 12.900 -1.6556 1.6585 -1.0772 59043TIP3 OH287191 10.733 7.750 13.307 0.7277 -0.1922 0.4821 59043TIP3 H187192 10.685 7.700 13.373 -1.3490 2.6579 1.2771 59043TIP3 H287193 10.710 7.708 13.224 -0.9824 -0.5413 1.1046 59044TIP3 OH287194 7.078 11.334 11.663 -0.2514 -1.1573 0.3007 59044TIP3 H187195 7.002 11.392 11.653 1.5057 1.0479 -0.8910 59044TIP3 H287196 7.074 11.277 11.586 -1.6302 -2.2956 1.1545 59045TIP3 OH287197 5.763 5.310 14.622 0.2813 -0.0038 0.4583 59045TIP3 H187198 5.676 5.278 14.644 0.9665 -0.4151 2.9276 59045TIP3 H287199 5.785 5.370 14.694 0.2214 3.9216 -2.4474 59046TIP3 OH287200 7.685 6.492 12.074 -0.3896 -0.1445 0.0581 59046TIP3 H187201 7.667 6.470 12.165 -0.7576 4.1702 1.2719 59046TIP3 H287202 7.776 6.519 12.073 0.6027 -3.1186 -1.7067 59047TIP3 OH287203 2.743 3.453 13.086 0.1501 -0.2410 0.1695 59047TIP3 H187204 2.721 3.518 13.152 1.4702 -0.7515 1.1498 59047TIP3 H287205 2.751 3.504 13.005 -2.5417 0.2336 0.1193 59048TIP3 OH287206 4.630 9.745 12.297 0.5194 -1.1367 0.4840 59048TIP3 H187207 4.712 9.732 12.345 -0.7168 -2.6809 2.3825 59048TIP3 H287208 4.580 9.806 12.352 -0.1807 -1.4265 0.1854 59049TIP3 OH287209 5.154 0.581 10.838 0.0955 1.1702 -0.1700 59049TIP3 H187210 5.082 0.632 10.874 0.8669 1.3114 1.2540 59049TIP3 H287211 5.181 0.629 10.759 -1.0425 1.3624 -0.4558 59050TIP3 OH287212 7.416 0.610 14.057 -0.1086 0.0062 0.4852 59050TIP3 H187213 7.465 0.611 14.139 -0.9195 2.5307 1.0369 59050TIP3 H287214 7.476 0.571 13.994 -0.2117 -4.0804 2.5765 59051TIP3 OH287215 0.815 8.473 7.637 0.5432 -0.1409 -0.3910 59051TIP3 H187216 0.857 8.517 7.563 -0.5706 -1.0371 -1.6036 59051TIP3 H287217 0.826 8.534 7.710 -0.8681 2.1675 -1.9662 59052TIP3 OH287218 5.746 10.476 14.229 0.5713 0.1127 -0.7670 59052TIP3 H187219 5.704 10.491 14.144 -0.2346 0.3970 -0.3268 59052TIP3 H287220 5.839 10.488 14.212 0.3083 1.5179 -1.3422 59053TIP3 OH287221 5.736 9.017 13.773 -0.4649 -0.0064 0.3266 59053TIP3 H187222 5.719 9.010 13.679 -2.4174 0.4351 0.6219 59053TIP3 H287223 5.814 8.962 13.787 0.6448 0.9433 -1.7198 59054TIP3 OH287224 4.800 1.456 9.308 0.0919 0.3898 -0.0483 59054TIP3 H187225 4.796 1.372 9.354 -0.3207 0.2775 -0.2877 59054TIP3 H287226 4.710 1.490 9.311 0.0950 0.4633 -0.6141 59055TIP3 OH287227 8.322 10.975 7.578 -0.1209 0.4015 -0.3232 59055TIP3 H187228 8.294 10.997 7.667 0.8605 1.9687 -0.3733 59055TIP3 H287229 8.246 10.998 7.523 -0.6109 -0.2693 0.0599 59056TIP3 OH287230 7.314 2.627 14.005 -0.1396 -0.2309 0.3638 59056TIP3 H187231 7.288 2.592 14.090 -1.8539 -1.7011 -0.6993 59056TIP3 H287232 7.248 2.594 13.944 1.0509 0.7626 -1.5615 59057TIP3 OH287233 3.665 10.149 7.794 0.8313 -0.0390 0.0577 59057TIP3 H187234 3.646 10.242 7.810 0.0012 0.1765 -1.8433 59057TIP3 H287235 3.616 10.129 7.714 -0.6077 -2.6594 1.4951 59058TIP3 OH287236 6.507 9.529 10.046 -0.2065 0.2160 0.4358 59058TIP3 H187237 6.511 9.509 9.952 1.3644 0.6624 0.3822 59058TIP3 H287238 6.576 9.475 10.084 -1.2864 -0.4805 1.4521 59059TIP3 OH287239 0.597 5.073 8.906 -0.2410 0.2873 -0.7958 59059TIP3 H187240 0.682 5.092 8.945 -0.2839 -1.4871 0.2417 59059TIP3 H287241 0.571 4.989 8.943 -2.4046 0.7199 -1.1541 59060TIP3 OH287242 3.951 5.011 14.779 -0.4561 0.0814 0.3406 59060TIP3 H187243 3.942 5.105 14.797 -3.2105 -0.0714 0.1111 59060TIP3 H287244 3.925 5.002 14.687 0.2946 -0.8558 0.2100 59061TIP3 OH287245 1.547 7.479 13.661 -0.0856 0.7050 -0.5621 59061TIP3 H187246 1.471 7.422 13.657 -0.5045 1.0337 1.7173 59061TIP3 H287247 1.620 7.421 13.684 -0.4758 0.9650 1.5521 59062TIP3 OH287248 9.546 5.914 12.362 0.2833 0.5748 -0.5044 59062TIP3 H187249 9.483 5.875 12.423 1.6787 -0.9354 0.0427 59062TIP3 H287250 9.574 5.842 12.307 0.8456 1.4297 -1.3647 59063TIP3 OH287251 0.490 7.039 13.394 -0.2068 -0.4573 -0.4886 59063TIP3 H187252 0.436 7.107 13.434 -0.4604 -0.5660 -0.6495 59063TIP3 H287253 0.546 7.086 13.332 1.2886 -0.0538 1.0956 59064TIP3 OH287254 8.303 9.042 13.699 0.2256 -0.6550 0.5907 59064TIP3 H187255 8.390 9.061 13.735 0.5037 0.5338 -0.6442 59064TIP3 H287256 8.263 8.984 13.764 0.6546 1.4241 2.8835 59065TIP3 OH287257 6.203 1.039 8.018 -0.0859 0.9259 -0.2887 59065TIP3 H187258 6.163 1.007 7.937 -0.0689 0.2355 -0.0347 59065TIP3 H287259 6.221 0.959 8.068 0.6322 1.2995 0.0564 59066TIP3 OH287260 10.553 0.375 10.721 -0.1081 0.4981 0.1833 59066TIP3 H187261 10.467 0.338 10.742 0.6628 0.0313 2.9280 59066TIP3 H287262 10.609 0.299 10.708 -0.0682 0.8011 -1.6426 59067TIP3 OH287263 5.967 3.548 14.727 0.0391 -0.0709 -0.2352 59067TIP3 H187264 6.023 3.610 14.773 0.8713 -0.3512 -0.8511 59067TIP3 H287265 5.922 3.601 14.661 -0.8814 0.2620 0.6340 59068TIP3 OH287266 9.831 8.026 11.191 0.0803 -0.3932 -0.5778 59068TIP3 H187267 9.875 8.051 11.272 0.4700 -0.6220 -0.7150 59068TIP3 H287268 9.817 8.109 11.144 -1.0941 -0.1419 0.1880 59069TIP3 OH287269 7.013 9.671 11.800 -0.1149 -0.3428 -0.3734 59069TIP3 H187270 6.964 9.610 11.745 -0.2254 -0.2417 -0.3869 59069TIP3 H287271 6.946 9.717 11.851 -0.1608 0.8314 -1.4297 59070TIP3 OH287272 3.594 7.443 8.648 -0.0807 0.2774 -0.1666 59070TIP3 H187273 3.524 7.497 8.611 0.2598 -0.2738 -1.7150 59070TIP3 H287274 3.644 7.413 8.571 0.8792 -0.6620 0.7893 59071TIP3 OH287275 1.463 9.388 8.467 0.2760 0.5082 -0.4187 59071TIP3 H187276 1.456 9.298 8.500 -2.6990 0.9534 0.4731 59071TIP3 H287277 1.503 9.378 8.380 0.5686 -1.5930 -0.0956 59072TIP3 OH287278 4.542 10.573 9.374 -0.3668 0.3691 -0.2028 59072TIP3 H187279 4.596 10.619 9.438 -1.4909 1.7872 -0.2246 59072TIP3 H287280 4.594 10.573 9.294 -0.3243 1.5989 -0.1903 59073TIP3 OH287281 1.119 5.156 13.402 -0.3995 0.0123 -0.3769 59073TIP3 H187282 1.104 5.243 13.365 -0.7349 -0.4382 -1.3368 59073TIP3 H287283 1.032 5.116 13.406 -0.0331 -0.9822 -1.7677 59074TIP3 OH287284 2.231 8.281 12.719 0.2315 -0.4012 -0.5912 59074TIP3 H187285 2.147 8.270 12.763 -0.6162 2.4840 -1.2543 59074TIP3 H287286 2.209 8.284 12.626 1.4026 -1.8286 -0.9460 59075TIP3 OH287287 7.508 0.145 15.384 0.3278 0.6133 0.0191 59075TIP3 H187288 7.539 0.232 15.409 1.8984 -0.1737 0.9992 59075TIP3 H287289 7.579 0.109 15.331 0.1742 -0.4539 0.5120 59076TIP3 OH287290 2.022 6.556 9.014 0.4679 -0.3089 0.8486 59076TIP3 H187291 1.968 6.482 8.988 -1.6408 1.3052 0.4230 59076TIP3 H287292 2.083 6.568 8.941 -1.5300 0.5379 -0.7589 59077TIP3 OH287293 4.231 0.970 11.194 -0.4047 -0.1298 -0.2950 59077TIP3 H187294 4.293 0.897 11.186 0.2684 0.4504 -0.4495 59077TIP3 H287295 4.167 0.955 11.124 0.1739 -0.1441 -0.8289 59078TIP3 OH287296 10.807 9.964 12.519 0.7224 -0.6236 -0.3441 59078TIP3 H187297 10.865 9.895 12.552 0.0665 -1.2096 -0.4067 59078TIP3 H287298 10.755 9.990 12.595 1.8300 0.7108 0.0004 59079TIP3 OH287299 5.748 0.083 8.376 0.2364 0.5848 -0.1648 59079TIP3 H187300 5.709 0.150 8.320 -0.6876 -0.3151 -0.6254 59079TIP3 H287301 5.800 0.029 8.316 2.9518 2.2189 0.5405 59080TIP3 OH287302 10.527 6.972 11.450 -0.5450 0.4131 0.0368 59080TIP3 H187303 10.596 6.990 11.514 -0.5921 0.3761 0.0984 59080TIP3 H287304 10.464 6.918 11.498 -0.6008 0.4207 -0.0285 59081TIP3 OH287305 5.353 4.770 9.229 0.0248 -0.3678 -0.2305 59081TIP3 H187306 5.293 4.832 9.269 0.4474 -1.3412 2.0582 59081TIP3 H287307 5.440 4.793 9.263 0.9588 0.6064 -2.9686 59082TIP3 OH287308 9.215 3.717 11.069 -0.0914 -0.2395 -0.2568 59082TIP3 H187309 9.194 3.809 11.053 -1.0857 -0.4628 -0.3216 59082TIP3 H287310 9.148 3.687 11.130 0.4880 -0.8113 0.1155 59083TIP3 OH287311 0.039 10.528 9.823 0.0886 -0.5117 0.4282 59083TIP3 H187312 -0.038 10.573 9.857 -0.8904 -2.1076 0.4229 59083TIP3 H287313 0.095 10.598 9.789 -1.3489 0.6875 0.4526 59084TIP3 OH287314 1.677 6.856 11.929 -0.4001 -0.5899 0.4135 59084TIP3 H187315 1.741 6.841 11.998 1.4738 1.7492 -0.6714 59084TIP3 H287316 1.683 6.778 11.874 0.9107 -0.8082 0.8172 59085TIP3 OH287317 3.000 1.526 12.565 -0.4355 0.1246 0.6276 59085TIP3 H187318 3.083 1.558 12.532 -1.0213 0.9650 -0.0989 59085TIP3 H287319 3.020 1.442 12.606 0.6658 0.0562 -0.0251 59086TIP3 OH287320 10.158 8.879 11.941 -0.2298 -0.6088 0.5015 59086TIP3 H187321 10.175 8.915 11.855 -1.2464 1.9532 1.2715 59086TIP3 H287322 10.224 8.812 11.953 2.8897 2.0427 -0.4849 59087TIP3 OH287323 2.946 3.333 12.466 -0.0848 -0.8331 -0.1588 59087TIP3 H187324 3.026 3.357 12.419 -0.4023 0.0133 -0.2897 59087TIP3 H287325 2.977 3.306 12.553 0.4592 -1.9196 -0.6654 59088TIP3 OH287326 1.653 9.994 13.811 -0.3838 -0.0992 0.0508 59088TIP3 H187327 1.744 10.011 13.837 -0.1441 -1.1362 -0.0789 59088TIP3 H287328 1.601 10.037 13.879 0.2080 0.1477 0.3596 59089TIP3 OH287329 3.984 3.845 14.109 0.1551 0.0608 -0.3128 59089TIP3 H187330 3.918 3.843 14.179 0.8263 -1.1103 0.3192 59089TIP3 H287331 3.934 3.868 14.030 -1.2102 -1.6434 -0.0183 59090TIP3 OH287332 9.932 2.133 11.905 0.1534 0.2825 -0.6788 59090TIP3 H187333 10.026 2.146 11.897 0.3528 -1.1264 -0.8282 59090TIP3 H287334 9.918 2.115 11.998 0.2385 -0.8978 -0.8804 59091TIP3 OH287335 5.891 2.597 14.434 -0.4655 -0.1838 -0.1520 59091TIP3 H187336 5.830 2.536 14.392 -1.3919 1.0422 -0.6327 59091TIP3 H287337 5.938 2.638 14.362 0.4333 -0.5820 0.1857 59092TIP3 OH287338 4.469 7.587 12.232 0.0077 -0.0190 -0.4864 59092TIP3 H187339 4.415 7.665 12.220 -0.6309 -0.3469 0.1667 59092TIP3 H287340 4.528 7.610 12.305 -1.5094 -0.8050 1.0541 59093TIP3 OH287341 9.449 2.753 10.083 0.0613 0.1470 -0.1160 59093TIP3 H187342 9.533 2.799 10.082 0.8915 -1.3043 -0.5653 59093TIP3 H287343 9.417 2.763 10.172 -0.0085 1.9350 -0.3141 59094TIP3 OH287344 10.769 3.228 12.062 0.1164 0.0255 -0.4960 59094TIP3 H187345 10.788 3.311 12.019 1.7406 -0.0824 -0.0417 59094TIP3 H287346 10.677 3.211 12.043 0.2696 0.9746 -2.1956 59095TIP3 OH287347 11.275 1.175 9.668 -0.6568 0.2736 -0.7455 59095TIP3 H187348 11.222 1.251 9.645 -2.0838 -0.2527 0.5898 59095TIP3 H287349 11.346 1.210 9.722 -0.6100 0.7939 -1.1440 59096TIP3 OH287350 10.627 6.124 15.435 0.0540 -0.1459 -0.0747 59096TIP3 H187351 10.706 6.112 15.487 -1.1257 0.4108 1.9780 59096TIP3 H287352 10.597 6.035 15.416 0.4297 -0.3596 0.3266 59097TIP3 OH287353 4.166 8.737 12.113 -0.0368 0.6702 -0.1735 59097TIP3 H187354 4.081 8.697 12.131 1.0218 -1.5858 0.1276 59097TIP3 H287355 4.186 8.712 12.023 0.5627 0.7210 -0.0554 59098TIP3 OH287356 10.999 6.078 12.106 0.1220 0.4232 -0.4993 59098TIP3 H187357 11.041 6.144 12.161 -0.2614 -0.2855 0.6674 59098TIP3 H287358 10.959 6.017 12.168 2.7965 -2.4962 -1.4436 59099TIP3 OH287359 4.376 1.625 14.222 0.1189 -0.4340 0.7387 59099TIP3 H187360 4.324 1.554 14.259 1.7067 -0.7414 2.5778 59099TIP3 H287361 4.358 1.700 14.280 -0.0429 0.1069 -0.0031 59100TIP3 OH287362 3.698 1.761 13.081 -0.0813 -0.3477 -0.0907 59100TIP3 H187363 3.673 1.784 12.992 1.4734 -0.7363 -0.6677 59100TIP3 H287364 3.720 1.668 13.077 1.9759 0.0667 0.1635 59101TIP3 OH287365 0.863 6.416 12.498 0.4495 -0.3947 0.6988 59101TIP3 H187366 0.818 6.394 12.580 -0.6173 -0.8914 0.0058 59101TIP3 H287367 0.955 6.427 12.523 0.1033 -0.3001 1.9950 59102TIP3 OH287368 5.352 1.951 12.237 0.3685 0.0968 -0.2917 59102TIP3 H187369 5.351 1.892 12.312 0.0181 -0.6431 -0.8574 59102TIP3 H287370 5.262 1.950 12.205 0.0497 1.9611 0.4471 59103TIP3 OH287371 2.080 6.894 11.398 -0.4745 0.0508 0.2766 59103TIP3 H187372 2.157 6.849 11.364 0.6169 -0.0822 2.6896 59103TIP3 H287373 2.079 6.978 11.353 0.7393 -0.1891 -0.2211 59104TIP3 OH287374 8.712 10.665 7.793 0.3711 0.1698 0.0470 59104TIP3 H187375 8.627 10.686 7.756 0.9080 0.1061 -1.2713 59104TIP3 H287376 8.763 10.631 7.719 1.6835 0.6287 0.7021 59105TIP3 OH287377 5.003 3.370 12.897 0.3275 0.2265 0.0510 59105TIP3 H187378 5.047 3.385 12.980 0.0966 -1.3349 0.4847 59105TIP3 H287379 4.917 3.411 12.908 0.5599 0.6526 0.3073 59106TIP3 OH287380 10.214 10.814 15.006 -0.0417 0.0750 -0.8693 59106TIP3 H187381 10.290 10.851 14.961 0.3462 0.1848 -0.1211 59106TIP3 H287382 10.249 10.744 15.061 -0.3177 0.8282 0.2996 59107TIP3 OH287383 3.783 0.723 9.618 0.8080 0.2475 0.1507 59107TIP3 H187384 3.861 0.747 9.568 1.1610 1.3269 1.1895 59107TIP3 H287385 3.710 0.757 9.567 1.0912 0.3863 -0.1654 59108TIP3 OH287386 10.791 9.756 9.855 0.1307 -0.3263 -0.2947 59108TIP3 H187387 10.721 9.807 9.896 1.0396 -0.5266 1.5919 59108TIP3 H287388 10.746 9.683 9.812 -0.8441 -0.2854 0.6333 59109TIP3 OH287389 9.952 8.274 11.619 0.1389 0.0882 0.5558 59109TIP3 H187390 9.928 8.228 11.699 1.3449 1.0632 1.5200 59109TIP3 H287391 10.006 8.347 11.648 1.0538 0.1745 -1.1759 59110TIP3 OH287392 3.863 7.665 12.963 0.2416 0.2004 -0.5809 59110TIP3 H187393 3.861 7.640 12.871 -0.7122 1.4025 -0.9051 59110TIP3 H287394 3.857 7.760 12.963 -1.9600 0.1277 0.7747 59111TIP3 OH287395 6.706 9.239 9.062 -0.1281 0.0704 -0.1897 59111TIP3 H187396 6.690 9.148 9.087 1.8792 -0.6886 -1.4974 59111TIP3 H287397 6.675 9.246 8.972 -1.3717 1.0588 0.2723 59112TIP3 OH287398 9.572 10.294 11.533 -0.2233 -0.6916 0.3895 59112TIP3 H187399 9.598 10.360 11.468 -1.7035 -0.5606 -0.0961 59112TIP3 H287400 9.494 10.330 11.575 -0.4622 -1.6808 0.8246 59113TIP3 OH287401 11.148 10.559 10.884 -0.0130 0.3413 0.5222 59113TIP3 H187402 11.162 10.485 10.944 -0.6332 1.0048 1.4996 59113TIP3 H287403 11.124 10.517 10.801 -3.4553 -0.6191 1.7996 59114TIP3 OH287404 3.048 2.514 13.423 0.1453 0.5640 -0.2044 59114TIP3 H187405 2.986 2.492 13.354 -0.4627 2.3322 -0.2605 59114TIP3 H287406 3.124 2.549 13.377 -0.1587 1.5031 -0.0125 59115TIP3 OH287407 7.311 0.632 14.638 0.1760 0.1565 -0.3356 59115TIP3 H187408 7.333 0.723 14.658 1.1011 -0.4987 2.0630 59115TIP3 H287409 7.234 0.613 14.691 1.7942 -1.2406 1.7263 59116TIP3 OH287410 1.430 4.151 14.223 0.5522 0.0805 0.0393 59116TIP3 H187411 1.484 4.168 14.301 2.5673 0.1152 -1.2926 59116TIP3 H287412 1.341 4.170 14.252 1.2782 0.5923 2.1922 59117TIP3 OH287413 2.029 5.812 11.888 0.4003 -0.3605 0.4001 59117TIP3 H187414 2.118 5.839 11.865 -0.1061 0.1153 -1.1242 59117TIP3 H287415 2.024 5.720 11.862 -0.0518 0.0724 -1.1193 59118TIP3 OH287416 1.272 8.320 13.255 -0.0506 0.9375 0.1014 59118TIP3 H187417 1.209 8.388 13.277 1.1968 1.4675 2.3618 59118TIP3 H287418 1.354 8.368 13.238 0.0509 0.1976 -1.6430 59119TIP3 OH287419 4.497 10.828 10.016 -0.3083 0.4463 -0.5995 59119TIP3 H187420 4.467 10.840 9.926 -1.3678 1.1694 -0.1713 59119TIP3 H287421 4.566 10.895 10.027 -1.2517 1.4237 -0.4224 59120TIP3 OH287422 9.367 1.100 13.232 0.3650 0.2222 -0.2559 59120TIP3 H187423 9.395 1.036 13.297 -2.1469 -1.0195 -0.2527 59120TIP3 H287424 9.310 1.050 13.173 1.2539 1.6809 -2.4536 59121TIP3 OH287425 0.581 3.197 9.363 -0.0129 0.2044 -0.5868 59121TIP3 H187426 0.503 3.226 9.316 -1.5784 -0.7908 1.2621 59121TIP3 H287427 0.564 3.105 9.383 1.7996 -0.1240 -0.4011 59122TIP3 OH287428 7.230 11.364 12.172 0.7229 0.2732 -0.3022 59122TIP3 H187429 7.187 11.308 12.107 -2.7335 1.5777 0.5905 59122TIP3 H287430 7.317 11.381 12.136 -0.4163 -0.4422 -3.7403 59123TIP3 OH287431 3.262 0.645 7.598 -0.6554 -0.0860 -0.1285 59123TIP3 H187432 3.264 0.605 7.511 -1.2867 -1.6034 0.5160 59123TIP3 H287433 3.289 0.736 7.584 -0.1825 -0.4585 -1.8124 59124TIP3 OH287434 4.900 8.733 9.132 0.1148 -0.2806 -0.7941 59124TIP3 H187435 4.901 8.641 9.104 2.6288 -0.0775 -1.6295 59124TIP3 H287436 4.808 8.759 9.126 -0.7242 -2.8115 -0.2273 59125TIP3 OH287437 6.396 4.205 12.563 -0.4690 0.2858 -0.0282 59125TIP3 H187438 6.444 4.201 12.480 -1.0006 -0.8169 -0.2999 59125TIP3 H287439 6.345 4.286 12.556 -2.8835 -1.2689 -2.1722 59126TIP3 OH287440 10.413 9.200 14.026 0.1283 -0.8099 0.2340 59126TIP3 H187441 10.392 9.264 14.093 0.2550 -1.0674 0.5217 59126TIP3 H287442 10.358 9.125 14.047 1.6682 -1.6999 1.3040 59127TIP3 OH287443 10.540 6.629 14.609 0.2399 -0.4370 -0.2952 59127TIP3 H187444 10.585 6.545 14.598 0.3242 -0.2757 -1.2290 59127TIP3 H287445 10.580 6.667 14.688 -1.0913 -2.0744 1.2663 59128TIP3 OH287446 4.093 5.565 14.026 0.0503 -0.2465 0.0113 59128TIP3 H187447 4.023 5.616 14.068 2.4998 2.8701 0.7056 59128TIP3 H287448 4.086 5.587 13.933 -0.5472 -0.8540 -0.0951 59129TIP3 OH287449 0.356 9.506 14.852 -0.0226 0.1770 0.7205 59129TIP3 H187450 0.440 9.462 14.858 0.1631 0.6257 1.5487 59129TIP3 H287451 0.378 9.599 14.857 -0.5158 0.3170 0.3182 59130TIP3 OH287452 4.091 0.937 8.781 -0.2516 0.1250 -0.0790 59130TIP3 H187453 4.168 0.965 8.731 -0.2809 1.0233 0.3556 59130TIP3 H287454 4.127 0.903 8.863 -0.2799 -0.0323 -0.1321 59131TIP3 OH287455 8.926 8.513 10.000 0.2793 0.7349 -0.3834 59131TIP3 H187456 8.978 8.552 10.071 -1.6480 -0.6659 1.9466 59131TIP3 H287457 8.947 8.420 10.005 -2.1319 0.1824 0.4197 59132TIP3 OH287458 0.339 4.398 14.046 -0.3483 -0.4159 0.2437 59132TIP3 H187459 0.401 4.346 13.995 -2.6906 -1.7887 -1.4023 59132TIP3 H287460 0.355 4.488 14.018 -1.4339 -1.0798 -3.0738 59133TIP3 OH287461 6.930 8.177 11.916 -0.1265 -0.6028 -0.4397 59133TIP3 H187462 6.836 8.187 11.901 -0.3998 -0.9063 0.9768 59133TIP3 H287463 6.970 8.242 11.858 -1.2424 0.0587 -0.5029 59134TIP3 OH287464 2.892 7.385 13.001 0.4305 0.4080 -0.3582 59134TIP3 H187465 2.900 7.469 13.045 0.2080 0.6625 -0.8028 59134TIP3 H287466 2.798 7.376 12.983 0.0906 -0.9988 1.7631 59135TIP3 OH287467 2.559 10.636 11.645 -0.2535 0.7794 -0.0363 59135TIP3 H187468 2.641 10.676 11.617 0.6271 -1.2391 -0.5004 59135TIP3 H287469 2.491 10.694 11.610 0.9419 1.5122 -1.2310 59136TIP3 OH287470 7.978 8.620 14.484 0.3199 -0.0330 -0.0654 59136TIP3 H187471 7.915 8.555 14.454 1.2962 -1.6655 1.2259 59136TIP3 H287472 8.037 8.572 14.541 0.5530 2.1777 1.7278 59137TIP3 OH287473 7.366 4.455 12.378 0.8506 0.1187 -0.2505 59137TIP3 H187474 7.305 4.423 12.444 -0.2136 -0.7268 -1.5804 59137TIP3 H287475 7.450 4.415 12.401 0.8438 0.9260 1.3296 59138TIP3 OH287476 2.638 8.849 10.269 -0.1018 0.2074 -0.2107 59138TIP3 H187477 2.599 8.844 10.182 0.5327 -0.3925 -0.4630 59138TIP3 H287478 2.651 8.758 10.296 -0.6278 0.3791 0.6690 59139TIP3 OH287479 4.139 9.362 12.584 0.3713 -0.4682 -0.2167 59139TIP3 H187480 4.064 9.358 12.525 -0.7405 -1.4293 1.1825 59139TIP3 H287481 4.161 9.455 12.587 -1.5644 0.0394 0.2527 59140TIP3 OH287482 0.312 7.237 12.003 0.1641 0.3316 -0.3242 59140TIP3 H187483 0.281 7.324 12.028 -1.3869 -0.7381 1.7817 59140TIP3 H287484 0.314 7.188 12.086 1.4539 -1.5155 -1.3771 59141TIP3 OH287485 4.694 3.004 13.539 0.5164 -1.0706 -0.4429 59141TIP3 H187486 4.710 2.911 13.556 -1.2417 -1.3224 -0.0016 59141TIP3 H287487 4.720 3.017 13.448 0.1980 -2.1406 -0.6935 59142TIP3 OH287488 9.825 11.161 13.744 0.4119 0.0452 -0.4627 59142TIP3 H187489 9.767 11.099 13.789 0.1232 0.6012 -0.0513 59142TIP3 H287490 9.907 11.114 13.735 -0.0416 -0.6871 -0.8772 59143TIP3 OH287491 7.565 11.310 11.534 -0.4946 -0.2926 -0.6835 59143TIP3 H187492 7.578 11.404 11.524 2.5307 -0.6259 -0.7463 59143TIP3 H287493 7.483 11.302 11.584 -1.5589 2.2606 -1.8314 59144TIP3 OH287494 3.449 3.309 14.754 0.2445 -0.1143 0.3523 59144TIP3 H187495 3.370 3.255 14.756 -0.1066 0.2422 -1.6475 59144TIP3 H287496 3.520 3.248 14.770 -0.2643 -0.8926 -0.2896 59145TIP3 OH287497 10.812 2.364 9.331 0.1731 0.0079 0.5142 59145TIP3 H187498 10.756 2.290 9.356 -0.1452 0.0660 0.0096 59145TIP3 H287499 10.807 2.424 9.405 -0.6501 0.1306 0.3709 59146TIP3 OH287500 9.974 10.378 7.683 0.6575 -0.2097 0.3754 59146TIP3 H187501 10.036 10.419 7.623 -0.6007 1.4089 0.0992 59146TIP3 H287502 9.998 10.285 7.683 2.6741 0.2674 -0.1520 59147TIP3 OH287503 2.933 7.624 12.000 0.3514 0.6176 0.0151 59147TIP3 H187504 2.855 7.638 11.946 -0.3588 -0.8251 0.6249 59147TIP3 H287505 2.990 7.569 11.945 -0.7036 -1.5191 0.9401 59148TIP3 OH287506 7.473 2.076 8.211 0.2476 0.9204 0.4130 59148TIP3 H187507 7.412 2.070 8.284 -1.1342 4.3888 -0.2806 59148TIP3 H287508 7.545 2.130 8.244 1.9536 -1.2338 0.4936 59149TIP3 OH287509 7.033 1.070 10.913 0.7914 0.2957 0.2949 59149TIP3 H187510 7.088 1.062 10.991 0.2326 -0.1591 0.6537 59149TIP3 H287511 6.968 1.137 10.936 0.8118 0.3773 0.1106 59150TIP3 OH287512 3.131 0.710 7.839 -0.8672 -0.0854 0.3732 59150TIP3 H187513 3.134 0.689 7.746 0.0034 1.2258 0.0849 59150TIP3 H287514 3.107 0.803 7.842 0.5718 0.2775 1.3976 59151TIP3 OH287515 5.841 5.625 9.961 -0.0467 -0.1297 0.2815 59151TIP3 H187516 5.913 5.599 10.020 1.9558 2.8347 -0.6296 59151TIP3 H287517 5.878 5.619 9.873 -0.4578 2.5097 -0.1495 59152TIP3 OH287518 9.763 9.832 14.141 -0.9035 0.4516 -0.1656 59152TIP3 H187519 9.717 9.841 14.225 -0.9370 -0.4125 -0.0788 59152TIP3 H287520 9.824 9.906 14.138 -0.8665 0.4570 0.6411 59153TIP3 OH287521 1.403 0.564 13.659 -0.2300 -0.2849 -0.1389 59153TIP3 H187522 1.472 0.500 13.646 2.2904 1.9534 1.2045 59153TIP3 H287523 1.381 0.594 13.570 -0.8666 -2.3180 -0.7090 59154TIP3 OH287524 5.471 3.383 10.408 0.1948 0.2444 -0.1083 59154TIP3 H187525 5.559 3.355 10.384 0.2513 0.0989 0.2577 59154TIP3 H287526 5.477 3.479 10.411 0.0434 0.2944 -1.1943 59155TIP3 OH287527 6.471 4.596 8.869 -0.1548 -0.0757 -0.0551 59155TIP3 H187528 6.420 4.595 8.788 -1.9311 -0.5590 1.0282 59155TIP3 H287529 6.510 4.684 8.872 -1.7946 0.6971 -0.4036 59156TIP3 OH287530 3.552 8.457 13.778 0.6682 0.2267 -0.3869 59156TIP3 H187531 3.548 8.442 13.683 -0.0822 -0.3297 -0.2709 59156TIP3 H287532 3.610 8.532 13.787 -0.7010 1.4699 -1.4247 59157TIP3 OH287533 7.903 6.590 9.228 0.2829 0.1014 0.5210 59157TIP3 H187534 7.983 6.538 9.215 0.9981 0.9386 1.3510 59157TIP3 H287535 7.884 6.580 9.321 -1.2920 -1.0431 0.1040 59158TIP3 OH287536 4.476 5.670 14.520 0.4526 -0.6582 -0.1546 59158TIP3 H187537 4.516 5.708 14.599 2.0187 -1.0488 -0.7112 59158TIP3 H287538 4.404 5.729 14.499 2.5124 1.8518 -0.7499 59159TIP3 OH287539 1.884 9.341 9.438 0.2603 0.4317 0.7910 59159TIP3 H187540 1.860 9.292 9.360 1.1447 -0.6247 1.1537 59159TIP3 H287541 1.961 9.392 9.412 -0.4933 1.4542 0.4930 59160TIP3 OH287542 9.084 1.664 11.364 -0.6519 -0.2642 0.0434 59160TIP3 H187543 9.109 1.708 11.446 -0.2792 1.6058 -1.0116 59160TIP3 H287544 8.990 1.653 11.371 -0.5568 -0.6163 0.9491 59161TIP3 OH287545 7.324 8.928 12.032 0.1478 -0.5399 -0.1820 59161TIP3 H187546 7.288 9.009 12.067 0.1806 -0.7281 0.2893 59161TIP3 H287547 7.269 8.908 11.956 -0.5794 -0.6858 0.3747 59162TIP3 OH287548 10.577 10.731 8.660 0.6639 -1.0938 0.4654 59162TIP3 H187549 10.584 10.663 8.726 2.1363 -0.5464 0.9244 59162TIP3 H287550 10.668 10.748 8.634 0.2931 0.3576 0.0265 59163TIP3 OH287551 8.895 11.316 11.173 0.2721 -0.7812 0.5616 59163TIP3 H187552 8.925 11.359 11.093 0.5006 -1.7002 0.1412 59163TIP3 H287553 8.860 11.232 11.144 0.0342 -0.9792 1.3878 59164TIP3 OH287554 0.187 3.465 13.851 0.4405 0.1165 0.2073 59164TIP3 H187555 0.198 3.402 13.922 -0.1417 0.2645 0.4386 59164TIP3 H287556 0.094 3.461 13.830 0.6356 -0.0596 -0.6806 59165TIP3 OH287557 7.602 4.637 14.428 -0.3334 0.1408 -0.2386 59165TIP3 H187558 7.599 4.545 14.453 -0.5282 -0.1050 -1.1295 59165TIP3 H287559 7.694 4.654 14.410 -0.7439 -1.1966 -4.6457 59166TIP3 OH287560 9.459 9.235 12.191 -0.4578 -0.2363 0.4383 59166TIP3 H187561 9.387 9.174 12.205 -0.9243 0.2075 -0.0025 59166TIP3 H287562 9.536 9.178 12.178 -1.3904 -0.9307 -3.2004 59167TIP3 OH287563 3.661 7.792 11.542 -0.1815 0.0445 -0.9188 59167TIP3 H187564 3.571 7.824 11.536 -0.5578 -1.0018 -0.9110 59167TIP3 H287565 3.694 7.829 11.625 -0.3985 0.8935 -1.1987 59168TIP3 OH287566 7.593 3.024 10.810 0.5705 -0.6719 -0.0889 59168TIP3 H187567 7.647 3.063 10.741 -0.1257 -0.9119 -0.7820 59168TIP3 H287568 7.541 2.957 10.766 -0.5348 -0.2345 0.4840 59169TIP3 OH287569 3.811 1.667 14.176 0.1555 0.3731 -0.3779 59169TIP3 H187570 3.727 1.666 14.129 0.0999 -0.3804 -0.2658 59169TIP3 H287571 3.831 1.575 14.192 0.8246 0.5670 -0.0728 59170TIP3 OH287572 0.148 5.514 11.058 -0.5056 -0.0550 0.1655 59170TIP3 H187573 0.189 5.536 11.142 1.4275 -0.2982 -0.6394 59170TIP3 H287574 0.123 5.422 11.067 -2.5810 0.5509 1.2686 59171TIP3 OH287575 0.343 4.092 11.035 0.1775 0.5155 0.2572 59171TIP3 H187576 0.398 4.085 10.957 -1.4804 -1.6911 -0.8547 59171TIP3 H287577 0.267 4.142 11.006 -1.4088 -2.0347 -0.2613 59172TIP3 OH287578 1.137 0.360 11.578 -0.2755 0.0667 0.5310 59172TIP3 H187579 1.217 0.379 11.627 0.7425 -1.3917 -0.4773 59172TIP3 H287580 1.098 0.446 11.561 1.6638 0.9056 0.0809 59173TIP3 OH287581 1.078 3.975 13.654 -0.7588 -0.0658 -0.0147 59173TIP3 H187582 1.045 4.001 13.740 1.4456 -1.4926 1.3598 59173TIP3 H287583 1.129 4.051 13.625 -1.0830 0.2273 0.1695 59174TIP3 OH287584 9.405 10.793 8.934 -0.3678 -0.0600 0.0069 59174TIP3 H187585 9.435 10.876 8.972 0.4467 0.4792 -1.7252 59174TIP3 H287586 9.328 10.817 8.882 -0.1772 -0.3993 -0.4379 59175TIP3 OH287587 3.601 9.854 11.482 0.0686 0.1184 -0.1272 59175TIP3 H187588 3.696 9.866 11.487 0.0277 0.1170 0.6498 59175TIP3 H287589 3.590 9.765 11.447 0.3663 -0.5725 1.4409 59176TIP3 OH287590 0.746 1.315 14.170 -0.0765 -0.3141 0.5078 59176TIP3 H187591 0.745 1.409 14.187 1.0761 -0.5215 1.8988 59176TIP3 H287592 0.654 1.290 14.169 -0.3912 0.1246 4.5345 59177TIP3 OH287593 4.323 3.232 11.716 -0.3146 -0.0084 0.3677 59177TIP3 H187594 4.312 3.301 11.651 -0.5455 -1.7730 -1.5787 59177TIP3 H287595 4.340 3.153 11.665 2.7513 -0.9648 2.5331 59178TIP3 OH287596 10.540 7.649 10.232 -0.4655 -0.1034 0.6827 59178TIP3 H187597 10.449 7.625 10.216 -0.0360 -1.7018 0.4263 59178TIP3 H287598 10.575 7.576 10.284 0.8030 0.2183 0.3105 59179TIP3 OH287599 2.445 9.525 12.029 0.7160 -0.0223 -0.1761 59179TIP3 H187600 2.489 9.610 12.041 1.5595 -0.3893 -0.5660 59179TIP3 H287601 2.355 9.548 12.005 0.6570 0.7507 0.6924 59180TIP3 OH287602 6.065 11.193 15.075 0.3524 0.2325 0.4835 59180TIP3 H187603 6.043 11.283 15.101 0.1631 0.2162 0.3827 59180TIP3 H287604 5.995 11.140 15.113 -1.2565 0.4505 -1.9429 59181TIP3 OH287605 11.115 1.734 9.277 -0.9054 0.5903 0.0494 59181TIP3 H187606 11.064 1.661 9.242 -2.7118 0.4317 2.6882 59181TIP3 H287607 11.049 1.792 9.314 0.7107 1.8714 1.0263 59182TIP3 OH287608 2.681 1.749 8.199 0.1808 0.0740 0.2629 59182TIP3 H187609 2.730 1.670 8.220 0.3719 -0.1719 -1.0021 59182TIP3 H287610 2.748 1.816 8.184 0.1376 -0.1489 -1.0270 59183TIP3 OH287611 11.357 6.969 9.580 -0.2221 0.1758 -0.1192 59183TIP3 H187612 11.316 6.910 9.643 0.8152 -0.0067 0.3960 59183TIP3 H287613 11.438 6.925 9.555 -0.9333 -0.1128 -2.1587 59184TIP3 OH287614 6.320 1.176 10.352 0.8833 -0.5723 0.1193 59184TIP3 H187615 6.380 1.236 10.398 -0.7246 2.3589 -1.2713 59184TIP3 H287616 6.234 1.195 10.391 0.1149 -0.9073 -1.3607 59185TIP3 OH287617 3.685 9.766 7.989 -0.5755 0.1322 -0.1246 59185TIP3 H187618 3.749 9.714 8.038 -1.5688 -1.7659 -0.7414 59185TIP3 H287619 3.735 9.805 7.918 0.3192 0.5414 0.7049 59186TIP3 OH287620 11.189 5.847 14.597 -0.2739 -0.3474 -0.0163 59186TIP3 H187621 11.280 5.818 14.607 -0.2017 -0.2139 -0.2820 59186TIP3 H287622 11.167 5.887 14.681 1.2189 3.2504 -1.1814 59187TIP3 OH287623 6.004 1.608 12.203 -0.5097 -0.3864 -0.1534 59187TIP3 H187624 5.924 1.628 12.253 -0.3069 2.4373 -0.8210 59187TIP3 H287625 6.054 1.551 12.261 -3.0170 -2.4330 0.2184 59188TIP3 OH287626 7.055 2.323 9.739 0.1471 -0.0777 -0.1942 59188TIP3 H187627 7.022 2.240 9.776 1.6833 -1.0525 -0.9215 59188TIP3 H287628 6.987 2.349 9.677 -0.3756 -0.7715 0.0594 59189TIP3 OH287629 5.680 1.166 9.439 -0.0999 -0.0317 -0.1982 59189TIP3 H187630 5.724 1.224 9.376 0.0504 -0.7931 -0.8068 59189TIP3 H287631 5.750 1.113 9.477 0.1372 1.8647 2.2474 59190TIP3 OH287632 4.955 7.450 15.174 -0.1427 0.1000 0.0102 59190TIP3 H187633 4.930 7.513 15.241 -2.1490 -3.1851 2.6833 59190TIP3 H287634 4.874 7.432 15.126 0.5925 0.1470 -1.2989 59191TIP3 OH287635 3.340 7.857 12.451 -0.0348 -1.0557 0.7780 59191TIP3 H187636 3.275 7.822 12.390 0.0911 0.2665 -0.1572 59191TIP3 H287637 3.423 7.817 12.424 0.0227 -0.4627 0.0427 59192TIP3 OH287638 7.260 5.481 13.042 0.3091 -0.1283 0.0326 59192TIP3 H187639 7.352 5.461 13.030 0.4169 0.4955 -0.1823 59192TIP3 H287640 7.214 5.413 12.994 0.6077 -1.5337 1.6449 59193TIP3 OH287641 8.808 0.358 13.295 -0.4942 -0.0758 -0.1309 59193TIP3 H187642 8.862 0.322 13.365 1.1765 1.6365 -0.4614 59193TIP3 H287643 8.774 0.440 13.329 0.2447 0.7246 -1.2460 59194TIP3 OH287644 11.057 3.113 14.196 -0.1503 -0.3148 0.1168 59194TIP3 H187645 11.069 3.129 14.102 -0.0551 -1.4187 -0.0704 59194TIP3 H287646 11.065 3.018 14.205 2.8076 -0.0161 1.6797 59195TIP3 OH287647 10.448 0.849 13.141 0.0524 -0.1277 0.0119 59195TIP3 H187648 10.363 0.856 13.096 0.7232 -0.6402 -1.3870 59195TIP3 H287649 10.458 0.933 13.186 -0.2764 0.7668 -1.5163 59196TIP3 OH287650 4.217 0.368 12.157 0.1567 0.0873 -0.6623 59196TIP3 H187651 4.289 0.349 12.217 0.3654 -0.3990 -1.0550 59196TIP3 H287652 4.146 0.400 12.213 -0.4417 -2.4318 0.1945 59197TIP3 OH287653 0.335 1.738 11.598 0.2480 0.7273 0.5020 59197TIP3 H187654 0.398 1.799 11.558 -1.1795 1.8873 -0.0570 59197TIP3 H287655 0.285 1.704 11.524 0.5128 -0.5533 0.8949 59198TIP3 OH287656 9.277 5.106 12.263 -0.4871 0.1499 -0.5972 59198TIP3 H187657 9.236 5.021 12.246 0.5113 -0.5903 0.5208 59198TIP3 H287658 9.335 5.120 12.188 0.7465 -1.0718 0.1003 59199TIP3 OH287659 2.583 5.826 8.377 -0.0218 0.1001 0.5269 59199TIP3 H187660 2.621 5.759 8.434 -1.4930 -1.0015 0.2776 59199TIP3 H287661 2.657 5.860 8.327 1.1991 0.5899 2.5474 59200TIP3 OH287662 7.183 10.333 11.941 0.1393 0.0224 -0.2401 59200TIP3 H187663 7.237 10.310 11.866 1.3057 2.5792 -0.2779 59200TIP3 H287664 7.226 10.291 12.016 -0.3086 -1.4609 -0.7747 59201TIP3 OH287665 8.758 9.954 11.407 -0.5135 -0.1660 0.6034 59201TIP3 H187666 8.830 9.996 11.361 -1.0794 1.2523 0.9554 59201TIP3 H287667 8.683 9.963 11.349 -0.4240 -1.7586 0.1772 59202TIP3 OH287668 2.212 2.488 8.598 0.2227 -0.0175 0.0827 59202TIP3 H187669 2.280 2.553 8.617 -0.3582 0.3708 0.9528 59202TIP3 H287670 2.255 2.422 8.544 1.6485 -0.4603 1.6796 59203TIP3 OH287671 8.463 6.012 9.801 -0.2396 -0.0122 0.0342 59203TIP3 H187672 8.551 5.994 9.834 -0.2506 -2.3235 -0.9775 59203TIP3 H287673 8.437 6.093 9.844 1.2797 -0.7381 2.5478 59204TIP3 OH287674 1.870 7.123 8.417 -0.0759 -0.3195 -0.3453 59204TIP3 H187675 1.915 7.045 8.449 -0.7461 -0.4465 0.2990 59204TIP3 H287676 1.832 7.163 8.495 -1.2800 -0.3293 -0.9063 59205TIP3 OH287677 11.400 3.694 12.056 0.4414 -0.4724 -0.2140 59205TIP3 H187678 11.476 3.746 12.028 0.1918 -0.6196 -1.2128 59205TIP3 H287679 11.438 3.624 12.110 1.2428 -1.5409 -2.0570 59206TIP3 OH287680 2.153 1.979 10.276 -0.3455 0.1452 0.2057 59206TIP3 H187681 2.133 2.051 10.217 -1.3898 -0.0318 0.3074 59206TIP3 H287682 2.067 1.950 10.308 0.0366 -1.2399 0.0381 59207TIP3 OH287683 4.733 2.717 13.237 0.1803 0.1090 -0.3431 59207TIP3 H187684 4.654 2.763 13.264 0.4132 -0.4321 1.3851 59207TIP3 H287685 4.803 2.781 13.250 0.1385 0.3133 -1.0749 59208TIP3 OH287686 0.937 3.537 12.544 -0.1316 0.0904 -0.0980 59208TIP3 H187687 0.966 3.628 12.549 2.2448 -0.5142 -1.2635 59208TIP3 H287688 0.989 3.492 12.611 -0.0181 -0.6642 -0.6726 59209TIP3 OH287689 3.390 3.398 13.539 -0.2003 0.0667 -0.0814 59209TIP3 H187690 3.470 3.383 13.590 -0.1266 1.0779 0.1230 59209TIP3 H287691 3.326 3.428 13.604 -1.2376 -2.2224 0.0225 59210TIP3 OH287692 10.661 11.565 10.548 -0.1953 0.1556 0.1889 59210TIP3 H187693 10.593 11.515 10.592 -1.2073 -0.6286 -2.1003 59210TIP3 H287694 10.729 11.501 10.527 -0.9766 -0.1200 -1.7308 59211TIP3 OH287695 9.916 1.525 9.956 -0.0563 0.4681 -0.1893 59211TIP3 H187696 9.848 1.471 9.915 0.4608 -0.1571 -0.2482 59211TIP3 H287697 9.954 1.468 10.023 -0.3882 1.2229 0.6560 59212TIP3 OH287698 2.394 2.163 10.019 0.0207 0.0661 -0.0460 59212TIP3 H187699 2.379 2.070 10.004 -0.4924 0.0851 0.3299 59212TIP3 H287700 2.315 2.206 9.988 0.7286 0.4981 -1.3199 59213TIP3 OH287701 4.388 3.420 9.236 -0.2857 0.0493 -0.4070 59213TIP3 H187702 4.312 3.400 9.180 -0.2106 0.9920 -0.8628 59213TIP3 H287703 4.420 3.503 9.203 0.5055 0.0208 0.2752 59214TIP3 OH287704 11.006 8.413 14.077 0.3168 -0.2962 -0.1937 59214TIP3 H187705 10.929 8.468 14.060 0.4524 -0.1115 -0.2221 59214TIP3 H287706 11.008 8.404 14.172 0.5153 0.0769 -0.1591 59215TIP3 OH287707 3.353 7.297 10.554 0.0639 0.4908 -0.0994 59215TIP3 H187708 3.411 7.327 10.484 -0.1544 -1.2195 -1.0974 59215TIP3 H287709 3.266 7.329 10.528 0.4631 3.0742 1.4095 59216TIP3 OH287710 9.843 5.947 12.177 -0.4626 -0.6583 0.3076 59216TIP3 H187711 9.839 6.014 12.246 1.2952 0.0920 -0.2704 59216TIP3 H287712 9.769 5.890 12.196 -1.0203 0.4821 1.8273 59217TIP3 OH287713 1.424 6.663 12.503 -0.2516 -0.4373 -0.4131 59217TIP3 H187714 1.513 6.628 12.499 0.1422 0.3487 0.8918 59217TIP3 H287715 1.386 6.622 12.581 -1.0267 -0.7113 -0.9193 59218TIP3 OH287716 6.145 8.387 14.670 -0.1614 -0.1385 -0.0886 59218TIP3 H187717 6.168 8.360 14.759 1.7686 0.0024 -0.5099 59218TIP3 H287718 6.172 8.314 14.615 -1.8430 -0.4610 -0.5674 59219TIP3 OH287719 9.606 11.047 12.079 -0.0191 -0.0996 -0.5824 59219TIP3 H187720 9.526 11.076 12.124 1.1163 -0.3629 1.7872 59219TIP3 H287721 9.582 10.962 12.041 -0.6976 -0.4971 0.6747 59220TIP3 OH287722 9.794 6.035 13.024 -0.7366 0.1668 -0.0162 59220TIP3 H187723 9.787 5.991 13.108 -1.6877 0.7602 0.2274 59220TIP3 H287724 9.836 5.970 12.966 1.6272 0.3754 1.3337 59221TIP3 OH287725 5.222 4.166 8.137 0.0187 0.3354 -0.0291 59221TIP3 H187726 5.197 4.257 8.154 -2.8499 -0.5045 0.9104 59221TIP3 H287727 5.229 4.126 8.224 -0.9267 -0.7927 -0.4291 59222TIP3 OH287728 4.762 3.341 14.197 0.5041 0.2363 0.5593 59222TIP3 H187729 4.792 3.264 14.245 1.7533 0.6535 0.4818 59222TIP3 H287730 4.842 3.384 14.168 -0.1231 2.0561 1.3818 59223TIP3 OH287731 11.491 8.181 11.767 0.2015 -0.0146 0.0881 59223TIP3 H187732 11.561 8.207 11.707 -0.2397 1.9865 0.4018 59223TIP3 H287733 11.533 8.174 11.852 0.3623 -0.6458 -0.0315 59224TIP3 OH287734 10.973 9.044 12.670 0.4043 0.1883 -0.5822 59224TIP3 H187735 11.030 8.970 12.649 -1.3427 -1.0123 -1.3589 59224TIP3 H287736 10.902 9.038 12.607 0.0203 2.3482 -0.4108 59225TIP3 OH287737 10.060 7.437 12.654 -0.3485 0.4783 0.0130 59225TIP3 H187738 10.092 7.417 12.742 0.6024 -1.4416 -0.7095 59225TIP3 H287739 10.136 7.424 12.597 -1.2154 0.6052 -1.2171 59226TIP3 OH287740 7.684 0.805 12.097 -0.9810 0.1967 -0.2742 59226TIP3 H187741 7.600 0.758 12.098 -0.9325 0.1145 0.9279 59226TIP3 H287742 7.671 0.878 12.158 0.2668 -0.6305 1.0264 59227TIP3 OH287743 0.948 9.105 10.134 0.5975 0.5602 0.0035 59227TIP3 H187744 1.015 9.101 10.066 -0.4419 -2.5376 -1.0189 59227TIP3 H287745 0.870 9.139 10.090 0.0417 -1.0417 -0.3146 59228TIP3 OH287746 0.267 10.107 14.344 0.9221 -0.0651 -0.5236 59228TIP3 H187747 0.247 10.198 14.364 2.2524 -0.1099 1.3198 59228TIP3 H287748 0.339 10.110 14.282 1.1574 0.1393 -0.2397 59229TIP3 OH287749 0.891 2.041 8.185 -0.4138 0.3383 -0.4456 59229TIP3 H187750 0.814 1.995 8.218 0.8421 -1.5878 -0.0089 59229TIP3 H287751 0.942 1.973 8.141 0.5797 1.7606 -1.5888 59230TIP3 OH287752 10.522 3.002 13.540 0.6593 0.1690 -0.5629 59230TIP3 H187753 10.483 3.086 13.565 -5.9700 -2.9836 2.5054 59230TIP3 H287754 10.509 2.996 13.446 -0.6264 1.8650 -0.5429 59231TIP3 OH287755 4.805 3.933 13.653 0.3438 -0.3800 0.4408 59231TIP3 H187756 4.839 3.966 13.570 1.1862 0.5203 1.1246 59231TIP3 H287757 4.804 3.838 13.641 -2.8161 -0.2184 -1.8292 59232TIP3 OH287758 4.916 4.792 12.969 -0.2374 0.6775 -0.2320 59232TIP3 H187759 4.897 4.705 12.934 1.7924 0.6383 -1.3919 59232TIP3 H287760 4.835 4.818 13.013 -0.9022 -1.7896 0.1842 59233TIP3 OH287761 6.573 9.828 12.037 -0.0521 0.2046 0.2861 59233TIP3 H187762 6.600 9.771 12.109 1.5823 -1.9133 -1.8178 59233TIP3 H287763 6.497 9.783 11.999 0.7033 -0.1512 -0.8546 59234TIP3 OH287764 8.548 8.970 13.792 -0.3333 -0.2283 -0.0307 59234TIP3 H187765 8.621 9.021 13.829 -1.0828 0.8153 0.0543 59234TIP3 H287766 8.580 8.943 13.705 1.0277 -1.7818 0.8898 59235TIP3 OH287767 11.346 7.951 11.685 0.6142 0.0934 0.1462 59235TIP3 H187768 11.397 8.028 11.706 0.1332 0.2383 0.8372 59235TIP3 H287769 11.342 7.901 11.767 -1.9204 1.0205 0.6884 59236TIP3 OH287770 7.855 1.968 14.285 0.2078 -0.2882 -0.1921 59236TIP3 H187771 7.930 1.979 14.227 -0.1474 1.5422 -0.3507 59236TIP3 H287772 7.808 1.893 14.249 0.8806 -0.2052 -1.2883 59237TIP3 OH287773 4.519 1.656 12.358 -0.2211 0.4742 -0.0825 59237TIP3 H187774 4.491 1.634 12.446 -1.2938 -0.0584 -0.5331 59237TIP3 H287775 4.613 1.673 12.366 0.0279 -1.1361 0.8809 59238TIP3 OH287776 2.717 0.539 14.079 -0.1645 0.5389 -0.4644 59238TIP3 H187777 2.684 0.555 13.991 -0.8972 3.0438 0.1990 59238TIP3 H287778 2.796 0.593 14.085 0.1810 -0.0276 0.2408 59239TIP3 OH287779 8.713 6.295 9.198 0.3614 0.1600 -0.2493 59239TIP3 H187780 8.692 6.205 9.173 0.3439 -0.3157 1.3969 59239TIP3 H287781 8.799 6.311 9.159 0.4212 -0.6161 -0.4441 59240TIP3 OH287782 10.150 6.557 12.909 0.0740 -0.0184 0.1505 59240TIP3 H187783 10.079 6.571 12.973 0.7489 -0.5280 1.0321 59240TIP3 H287784 10.137 6.626 12.844 -1.6423 -0.5000 -0.0902 59241TIP3 OH287785 5.370 5.061 11.328 -0.1109 0.1229 0.6934 59241TIP3 H187786 5.388 4.968 11.323 1.1531 0.3331 0.9733 59241TIP3 H287787 5.378 5.082 11.421 -0.1346 0.5617 0.6014 59242TIP3 OH287788 9.730 1.300 13.334 0.7303 0.4919 0.0481 59242TIP3 H187789 9.756 1.388 13.362 -0.8470 0.8075 0.6142 59242TIP3 H287790 9.661 1.275 13.395 1.5254 -1.3924 0.2483 59243TIP3 OH287791 2.740 5.440 8.352 -0.0285 -0.2541 -0.3602 59243TIP3 H187792 2.803 5.501 8.313 1.3939 -0.8098 0.9767 59243TIP3 H287793 2.712 5.384 8.280 -0.5154 1.2365 -1.3771 59244TIP3 OH287794 7.492 9.352 13.910 -0.6563 0.0471 0.4722 59244TIP3 H187795 7.537 9.369 13.993 -0.4752 -1.1265 0.6400 59244TIP3 H287796 7.497 9.257 13.900 0.5646 0.2848 -1.5955 59245TIP3 OH287797 10.318 9.925 9.464 -0.1658 0.2648 0.3646 59245TIP3 H187798 10.400 9.938 9.511 0.5021 -0.0186 -0.7063 59245TIP3 H287799 10.294 9.834 9.483 0.5866 -0.1438 -0.5652 59246TIP3 OH287800 0.359 8.243 14.011 0.7107 0.2855 -0.2181 59246TIP3 H187801 0.276 8.221 13.969 1.2712 2.4695 -2.7947 59246TIP3 H287802 0.414 8.165 13.999 -0.6804 -0.9137 0.8880 59247TIP3 OH287803 0.322 2.341 13.484 -0.2822 0.1475 0.2162 59247TIP3 H187804 0.275 2.345 13.400 0.2374 -2.1723 -0.2334 59247TIP3 H287805 0.410 2.311 13.460 0.5413 1.5121 1.3949 59248TIP3 OH287806 10.766 2.500 8.263 0.1393 0.4480 0.1633 59248TIP3 H187807 10.828 2.456 8.321 0.8687 0.6661 -0.4281 59248TIP3 H287808 10.751 2.585 8.305 0.6752 0.6101 0.0445 59249TIP3 OH287809 2.567 7.180 11.776 -0.4990 -0.2461 0.1220 59249TIP3 H187810 2.619 7.100 11.783 0.1988 0.2827 1.3929 59249TIP3 H287811 2.532 7.179 11.687 2.3923 -0.2278 -1.1122 59250TIP3 OH287812 6.602 4.138 13.034 0.4276 -0.1566 -0.2539 59250TIP3 H187813 6.607 4.051 12.994 0.7947 -0.3327 0.1619 59250TIP3 H287814 6.693 4.160 13.055 0.3122 0.2290 -0.1577 59251TIP3 OH287815 3.822 6.378 10.719 -0.1930 -0.1174 -0.5989 59251TIP3 H187816 3.860 6.378 10.806 -1.1588 -0.6877 -0.1591 59251TIP3 H287817 3.889 6.341 10.662 -0.3710 -1.9051 0.2904 59252TIP3 OH287818 1.181 10.985 15.034 -0.6628 -0.3980 0.1484 59252TIP3 H187819 1.130 11.048 14.983 0.2336 -0.4533 -0.8300 59252TIP3 H287820 1.270 11.019 15.034 -0.9257 0.7196 3.4529 59253TIP3 OH287821 1.663 10.032 10.491 -0.5049 -0.4841 -0.0652 59253TIP3 H187822 1.681 9.942 10.518 1.2200 0.0021 0.5892 59253TIP3 H287823 1.702 10.086 10.561 -0.5416 0.7700 -0.9702 59254TIP3 OH287824 4.371 11.050 9.363 -0.1528 -0.0553 0.6388 59254TIP3 H187825 4.399 11.059 9.455 -0.6063 -2.7612 1.1022 59254TIP3 H287826 4.326 11.132 9.345 1.1206 1.1237 2.3870 59255TIP3 OH287827 6.658 6.632 11.607 -0.0794 0.0160 0.2840 59255TIP3 H187828 6.689 6.597 11.523 0.5145 0.7016 0.2045 59255TIP3 H287829 6.562 6.633 11.598 -0.0354 -0.1976 -0.2725 59256TIP3 OH287830 10.054 1.462 13.334 0.5055 -0.5291 0.4881 59256TIP3 H187831 10.050 1.451 13.239 -1.6117 0.8680 0.3527 59256TIP3 H287832 10.032 1.376 13.369 -0.0258 -0.7252 -0.3031 59257TIP3 OH287833 10.995 0.323 14.521 -0.2326 0.5337 -0.2404 59257TIP3 H187834 11.012 0.378 14.598 -0.0567 -0.8567 0.7481 59257TIP3 H287835 11.080 0.286 14.498 -0.4898 0.0311 -0.3881 59258TIP3 OH287836 6.666 9.422 7.909 -0.6305 0.5665 -0.3551 59258TIP3 H187837 6.720 9.465 7.842 -0.5655 0.8310 -0.1321 59258TIP3 H287838 6.724 9.413 7.984 -1.1821 1.7673 0.2426 59259TIP3 OH287839 6.385 7.090 11.571 -0.4142 -0.5105 0.7036 59259TIP3 H187840 6.431 7.038 11.504 -0.6834 1.1903 -0.9032 59259TIP3 H287841 6.310 7.127 11.524 0.1004 1.7867 1.5637 59260TIP3 OH287842 6.775 7.261 8.938 0.2688 0.3039 0.2754 59260TIP3 H187843 6.858 7.213 8.938 -0.0134 -0.1891 0.2067 59260TIP3 H287844 6.721 7.214 8.875 0.7402 2.0402 -1.5585 59261TIP3 OH287845 4.623 5.258 15.347 -0.2543 0.3803 0.0181 59261TIP3 H187846 4.711 5.225 15.366 -0.4855 -0.1231 0.2371 59261TIP3 H287847 4.591 5.291 15.431 -0.3030 0.4874 -0.0421 59262TIP3 OH287848 8.432 5.877 14.585 0.9882 -0.3601 -0.3657 59262TIP3 H187849 8.410 5.951 14.640 -1.2233 -0.8262 -0.5214 59262TIP3 H287850 8.502 5.831 14.632 2.0902 1.5393 -0.0680 59263TIP3 OH287851 10.894 8.988 10.407 -0.1096 0.0884 -0.5725 59263TIP3 H187852 10.833 9.037 10.463 -0.7609 0.1052 -1.2931 59263TIP3 H287853 10.855 8.992 10.320 -0.1205 -1.6408 -0.6659 59264TIP3 OH287854 5.628 2.832 13.792 -0.2626 -0.1384 0.1997 59264TIP3 H187855 5.685 2.908 13.780 1.0865 -1.2241 -0.6879 59264TIP3 H287856 5.569 2.833 13.717 0.7559 -0.7494 -0.6498 59265TIP3 OH287857 8.955 10.270 12.623 0.0772 0.1057 0.0473 59265TIP3 H187858 8.874 10.240 12.665 -1.1495 1.9127 -0.8758 59265TIP3 H287859 9.021 10.205 12.649 -1.3580 -0.7264 1.8836 59266TIP3 OH287860 0.516 0.256 11.275 0.1767 0.2206 0.1041 59266TIP3 H187861 0.436 0.306 11.292 -0.8402 -1.0699 -0.6305 59266TIP3 H287862 0.565 0.260 11.357 0.0364 2.1939 0.1397 59267TIP3 OH287863 4.433 8.877 12.212 -0.6220 -0.1567 -0.2520 59267TIP3 H187864 4.369 8.811 12.185 -2.4663 1.6501 -0.5556 59267TIP3 H287865 4.514 8.850 12.169 -1.8366 -1.0425 -2.1731 59268TIP3 OH287866 11.112 6.597 12.914 0.2594 -0.2910 0.0567 59268TIP3 H187867 11.205 6.594 12.937 0.3144 0.3457 -0.0721 59268TIP3 H287868 11.076 6.665 12.970 -0.1824 -0.6982 0.2754 59269TIP3 OH287869 3.468 3.344 9.229 0.0120 0.1272 -0.0179 59269TIP3 H187870 3.525 3.406 9.185 -0.6375 0.4507 -0.4217 59269TIP3 H287871 3.456 3.381 9.316 -0.6891 0.7876 -0.3828 59270TIP3 OH287872 2.296 5.542 13.891 -0.2800 0.6055 0.0993 59270TIP3 H187873 2.342 5.609 13.942 0.7540 -0.0511 0.0656 59270TIP3 H287874 2.353 5.525 13.817 -1.0755 0.4846 -0.4959 59271TIP3 OH287875 1.457 4.646 13.014 0.1021 -0.4326 -0.3725 59271TIP3 H187876 1.503 4.719 13.056 -2.2622 0.7890 0.2940 59271TIP3 H287877 1.431 4.680 12.929 0.6703 -1.2098 -0.8655 59272TIP3 OH287878 7.369 11.521 14.015 0.7761 0.5981 0.1694 59272TIP3 H187879 7.462 11.508 13.994 0.6282 1.0656 -0.8507 59272TIP3 H287880 7.323 11.452 13.967 0.7297 -1.2061 2.5870 59273TIP3 OH287881 5.961 9.648 14.632 0.1651 -0.4100 -0.5581 59273TIP3 H187882 6.027 9.682 14.571 -1.1171 -0.0506 -1.8068 59273TIP3 H287883 5.962 9.709 14.705 0.2405 0.4062 -1.2173 59274TIP3 OH287884 5.502 3.253 9.456 0.1228 -0.1411 -0.1651 59274TIP3 H187885 5.549 3.170 9.454 4.0370 1.7777 1.7440 59274TIP3 H287886 5.536 3.302 9.380 0.1796 0.7827 0.4370 59275TIP3 OH287887 6.961 0.780 8.285 0.1444 -0.5140 -0.2954 59275TIP3 H187888 6.982 0.870 8.261 -0.2511 -0.5436 -0.7848 59275TIP3 H287889 6.923 0.786 8.372 2.5792 -0.5111 0.8378 59276TIP3 OH287890 9.502 11.025 14.078 -0.5373 1.0486 0.1338 59276TIP3 H187891 9.552 11.030 14.160 -0.6002 1.9325 0.1318 59276TIP3 H287892 9.439 10.956 14.093 3.0433 -2.9334 -1.2148 59277TIP3 OH287893 5.026 5.909 13.404 0.1974 0.1878 -0.2507 59277TIP3 H187894 4.976 5.882 13.327 -0.4750 -0.4493 0.3970 59277TIP3 H287895 5.091 5.971 13.370 -0.0234 -0.1622 -1.3411 59278TIP3 OH287896 9.977 11.282 14.565 0.7027 0.2761 0.8428 59278TIP3 H187897 9.901 11.276 14.623 0.1146 -0.6531 0.0025 59278TIP3 H287898 9.959 11.358 14.509 -0.4361 -0.8901 -0.4552 59279TIP3 OH287899 7.096 0.023 8.065 0.0567 -0.3208 0.5716 59279TIP3 H187900 7.030 -0.012 8.006 -0.0109 1.0274 -0.1973 59279TIP3 H287901 7.152 0.076 8.009 0.2790 0.6088 1.6378 59280TIP3 OH287902 10.578 6.967 13.107 -0.3291 0.1649 0.3758 59280TIP3 H187903 10.545 6.955 13.018 -0.5966 0.6736 0.4053 59280TIP3 H287904 10.668 6.934 13.104 1.0830 3.6642 -1.1098 59281TIP3 OH287905 3.995 1.075 13.771 0.6546 -0.0930 -0.3091 59281TIP3 H187906 3.983 0.992 13.725 -0.2562 0.1995 -0.6321 59281TIP3 H287907 3.907 1.099 13.800 1.2355 -0.3622 1.7902 59282TIP3 OH287908 1.808 2.259 13.646 0.1596 0.1027 0.0598 59282TIP3 H187909 1.714 2.238 13.646 0.0853 0.4290 0.0359 59282TIP3 H287910 1.849 2.186 13.600 -0.0596 -0.1499 0.2701 59283TIP3 OH287911 9.935 3.865 13.765 -0.2200 0.6745 -0.0934 59283TIP3 H187912 10.008 3.824 13.813 -0.2766 0.3850 -0.2492 59283TIP3 H287913 9.954 3.959 13.768 1.1184 0.5016 -1.6341 59284TIP3 OH287914 9.728 7.258 11.315 -0.4699 0.5999 0.3035 59284TIP3 H187915 9.657 7.195 11.328 0.0135 0.2715 1.5067 59284TIP3 H287916 9.689 7.329 11.264 -1.3851 -0.0364 0.0991 59285TIP3 OH287917 3.054 9.422 11.320 -0.0984 -0.5845 -0.1742 59285TIP3 H187918 3.033 9.462 11.405 2.4923 0.9669 -0.1670 59285TIP3 H287919 2.997 9.467 11.258 -0.1911 0.1160 0.4053 59286TIP3 OH287920 3.796 10.148 11.638 -0.0427 0.3918 0.1957 59286TIP3 H187921 3.856 10.082 11.605 -0.5803 1.4718 -3.3340 59286TIP3 H287922 3.853 10.214 11.678 1.0190 0.5444 -1.4802 59287TIP3 OH287923 2.791 4.491 10.206 -0.3388 0.4007 -0.1527 59287TIP3 H187924 2.787 4.444 10.123 0.9719 -0.3214 0.1563 59287TIP3 H287925 2.784 4.584 10.182 0.4695 0.2284 -1.1247 59288TIP3 OH287926 9.785 0.331 10.151 0.0369 0.0473 -0.5384 59288TIP3 H187927 9.764 0.342 10.058 -0.6811 0.5288 -0.3274 59288TIP3 H287928 9.729 0.394 10.195 0.9392 0.3742 0.1629 59289TIP3 OH287929 7.222 7.784 13.234 -0.4389 -0.2220 -0.0854 59289TIP3 H187930 7.217 7.805 13.327 -0.0716 0.4074 -0.1981 59289TIP3 H287931 7.145 7.826 13.196 0.6188 1.5551 -0.4080 59290TIP3 OH287932 1.280 4.627 11.992 -0.3015 0.1715 -0.6158 59290TIP3 H187933 1.344 4.697 12.004 -1.8480 1.9735 -2.1170 59290TIP3 H287934 1.217 4.639 12.063 -1.2365 1.2009 -1.5522 59291TIP3 OH287935 7.347 3.929 13.183 -0.0141 0.3495 -0.6876 59291TIP3 H187936 7.341 3.954 13.276 0.7400 -2.6230 0.2821 59291TIP3 H287937 7.439 3.907 13.171 -0.6813 -2.4438 -1.1889 59292TIP3 OH287938 3.003 10.336 8.351 -0.4142 -0.0842 0.3404 59292TIP3 H187939 3.087 10.376 8.373 -1.0556 0.5484 1.6996 59292TIP3 H287940 3.020 10.290 8.269 0.6787 1.9542 -0.6638 59293TIP3 OH287941 10.832 3.982 7.164 0.1097 0.6557 -0.1719 59293TIP3 H187942 10.856 3.896 7.199 1.4946 0.7302 -0.8612 59293TIP3 H287943 10.737 3.985 7.169 -0.0284 -1.2949 -0.9774 59294TIP3 OH287944 6.779 7.724 11.940 0.6105 -0.5349 -0.6164 59294TIP3 H187945 6.809 7.753 11.854 -0.1077 -0.9677 -1.0173 59294TIP3 H287946 6.855 7.681 11.979 1.0806 0.0821 -0.8368 59295TIP3 OH287947 6.246 3.200 14.144 -0.8822 0.1573 -0.4373 59295TIP3 H187948 6.178 3.160 14.090 -2.7553 1.5614 0.7588 59295TIP3 H287949 6.264 3.284 14.103 0.9450 -0.6085 -1.3173 59296TIP3 OH287950 1.174 7.140 8.404 -0.1366 0.5811 -0.1656 59296TIP3 H187951 1.179 7.048 8.430 -3.3917 -0.0228 -1.2864 59296TIP3 H287952 1.265 7.169 8.405 1.1772 -2.9628 -0.9261 59297TIP3 OH287953 11.301 4.223 7.265 0.0144 0.2442 0.4975 59297TIP3 H187954 11.280 4.279 7.340 -1.4972 3.0023 -1.7980 59297TIP3 H287955 11.218 4.213 7.219 0.9018 -1.3475 -0.8414 59298TIP3 OH287956 5.256 0.111 14.287 -0.2075 -0.2110 0.4984 59298TIP3 H187957 5.274 0.181 14.350 1.4248 -1.3510 1.3626 59298TIP3 H287958 5.197 0.052 14.334 -0.2538 -0.2538 0.3856 59299TIP3 OH287959 8.083 11.006 12.728 0.0972 0.2738 0.5620 59299TIP3 H187960 8.076 11.037 12.638 0.8713 0.4479 0.5588 59299TIP3 H287961 8.133 10.925 12.721 -0.5070 -0.1232 0.7548 59300TIP3 OH287962 10.758 4.050 12.464 0.5810 -1.0665 0.2709 59300TIP3 H187963 10.850 4.075 12.452 0.2169 0.5669 0.6288 59300TIP3 H287964 10.752 4.027 12.557 -0.3293 3.8166 1.7296 59301TIP3 OH287965 3.129 4.705 14.270 0.3042 0.2683 0.2498 59301TIP3 H187966 3.111 4.611 14.275 -0.5792 0.4732 1.4982 59301TIP3 H287967 3.225 4.711 14.269 0.4693 -0.6047 2.8483 59302TIP3 OH287968 10.380 6.124 9.201 0.4831 -0.4752 0.0144 59302TIP3 H187969 10.410 6.035 9.180 -0.1954 -0.4799 -0.9944 59302TIP3 H287970 10.300 6.112 9.251 0.6714 -0.4284 0.3334 59303TIP3 OH287971 6.793 2.802 10.957 -0.1751 0.2033 0.3177 59303TIP3 H187972 6.810 2.730 11.019 0.7074 1.6024 1.7957 59303TIP3 H287973 6.747 2.868 11.009 -0.0612 1.1307 -0.7263 59304TIP3 OH287974 6.553 10.490 13.128 0.1995 -0.1846 -0.3441 59304TIP3 H187975 6.616 10.557 13.154 -0.5094 -0.5570 2.6596 59304TIP3 H287976 6.520 10.520 13.043 1.2121 2.2889 0.0577 59305TIP3 OH287977 11.104 8.463 12.637 -0.2568 -0.2727 0.1405 59305TIP3 H187978 11.069 8.429 12.555 0.8916 -1.9528 0.2868 59305TIP3 H287979 11.117 8.386 12.692 1.1574 0.5438 1.0373 59306TIP3 OH287980 9.272 3.260 14.664 0.3457 -0.2228 -0.2594 59306TIP3 H187981 9.283 3.168 14.641 0.6672 -0.7898 1.8764 59306TIP3 H287982 9.189 3.263 14.712 -1.1066 1.1642 -2.6800 59307TIP3 OH287983 4.617 7.049 14.407 0.5149 0.1868 -0.6931 59307TIP3 H187984 4.551 7.081 14.344 2.1417 0.9805 -2.0789 59307TIP3 H287985 4.690 7.109 14.397 0.7850 0.4462 2.1666 59308TIP3 OH287986 9.237 11.114 13.348 0.3268 -0.5013 -0.6539 59308TIP3 H187987 9.234 11.195 13.400 2.3390 -0.1863 -0.9572 59308TIP3 H287988 9.152 11.073 13.362 0.5521 -0.1107 2.3735 59309TIP3 OH287989 6.146 4.530 14.628 -0.4214 0.0122 0.2649 59309TIP3 H187990 6.219 4.486 14.672 -0.2273 0.6272 0.5625 59309TIP3 H287991 6.073 4.468 14.636 -0.8886 0.7905 3.0000 59310TIP3 OH287992 9.549 8.254 12.111 -0.1607 0.6124 0.5708 59310TIP3 H187993 9.532 8.348 12.112 -0.9011 0.4789 0.9612 59310TIP3 H287994 9.567 8.234 12.020 -1.0333 0.9465 0.3210 59311TIP3 OH287995 5.762 4.314 8.420 0.3769 0.1962 -0.1844 59311TIP3 H187996 5.698 4.259 8.466 0.8239 -0.4413 -0.3122 59311TIP3 H287997 5.719 4.399 8.414 -0.2067 -0.0483 0.2897 59312TIP3 OH287998 4.804 4.764 13.856 -0.0548 -0.1982 0.4906 59312TIP3 H187999 4.711 4.749 13.871 0.1630 -1.3368 0.8410 59312TIP3 H288000 4.847 4.724 13.932 0.6611 1.7460 1.1796 59313TIP3 OH288001 4.560 5.662 7.569 -0.7191 0.2112 -0.1816 59313TIP3 H188002 4.635 5.614 7.604 -1.5568 -2.0743 -1.3055 59313TIP3 H288003 4.566 5.748 7.609 3.0202 0.4630 -0.9273 59314TIP3 OH288004 9.540 7.980 13.510 0.2897 -0.3026 -0.2683 59314TIP3 H188005 9.609 7.973 13.576 0.3705 0.2207 -0.2924 59314TIP3 H288006 9.587 7.976 13.426 0.5120 1.7209 -0.3033 59315TIP3 OH288007 5.346 5.494 9.838 -0.0881 -0.5175 -0.6943 59315TIP3 H188008 5.348 5.470 9.930 -1.6162 1.4507 -0.0663 59315TIP3 H288009 5.437 5.507 9.814 0.2809 -0.3244 0.7674 59316TIP3 OH288010 11.038 7.359 8.205 -0.5009 0.0412 -0.4227 59316TIP3 H188011 11.100 7.296 8.168 -1.0336 -0.2290 -0.8712 59316TIP3 H288012 10.993 7.312 8.275 0.0258 0.3397 0.1191 59317TIP3 OH288013 11.501 10.435 12.691 0.4594 -0.7004 -0.2631 59317TIP3 H188014 11.433 10.487 12.648 -0.0120 -1.6346 -0.6710 59317TIP3 H288015 11.580 10.488 12.682 -0.3398 0.7730 0.9254 59318TIP3 OH288016 8.707 0.939 14.107 0.0453 -0.1239 0.3793 59318TIP3 H188017 8.764 0.933 14.030 0.6522 -1.2759 0.8862 59318TIP3 H288018 8.691 1.033 14.117 -0.4236 0.0339 -1.4026 59319TIP3 OH288019 9.120 0.026 10.183 -0.2684 0.2370 0.0065 59319TIP3 H188020 9.080 0.082 10.116 0.8299 -0.0417 -0.9185 59319TIP3 H288021 9.079 0.054 10.265 -0.5504 1.6426 -0.5774 59320TIP3 OH288022 4.742 0.400 8.282 0.0598 -0.7386 -0.0889 59320TIP3 H188023 4.735 0.452 8.362 -0.3463 -0.6802 -0.1616 59320TIP3 H288024 4.811 0.444 8.232 -1.7839 1.1193 -1.1478 59321TIP3 OH288025 8.647 11.601 12.965 0.3154 -0.3877 0.3570 59321TIP3 H188026 8.625 11.508 12.958 2.5973 -1.0030 0.7984 59321TIP3 H288027 8.706 11.618 12.892 0.9796 0.3816 1.0499 59322TIP3 OH288028 3.890 11.321 8.184 -0.6298 -0.0847 -0.2549 59322TIP3 H188029 3.928 11.304 8.270 -1.0519 0.8967 0.1406 59322TIP3 H288030 3.797 11.337 8.202 -0.7846 -0.1846 -0.9366 59323TIP3 OH288031 6.808 7.096 7.909 0.2868 -0.1819 -0.0979 59323TIP3 H188032 6.745 7.158 7.946 1.6176 1.5371 -0.5755 59323TIP3 H288033 6.771 7.071 7.824 -1.3208 -1.8159 1.0200 59324TIP3 OH288034 5.904 11.202 11.448 0.5041 -0.5096 -0.9573 59324TIP3 H188035 5.831 11.175 11.503 1.1341 -2.4927 -1.0048 59324TIP3 H288036 5.948 11.120 11.424 2.4982 0.5708 -1.2787 59325TIP3 OH288037 9.303 6.088 12.295 -0.2094 -0.3604 -0.1117 59325TIP3 H188038 9.276 6.018 12.236 -1.0561 0.1289 -0.3079 59325TIP3 H288039 9.395 6.104 12.271 -0.0840 -1.2040 -0.2504 59326TIP3 OH288040 5.705 2.827 14.505 0.1843 0.9993 0.5745 59326TIP3 H188041 5.666 2.869 14.428 -1.6874 -1.4480 0.0593 59326TIP3 H288042 5.782 2.781 14.471 -0.1067 0.6911 0.3194 59327TIP3 OH288043 6.645 2.621 9.384 -0.0700 0.0167 -0.3941 59327TIP3 H188044 6.645 2.525 9.383 -0.0387 0.0142 -0.2371 59327TIP3 H288045 6.618 2.646 9.296 2.0969 -0.1407 -1.1734 59328TIP3 OH288046 9.356 10.679 12.643 0.1039 0.1498 0.6410 59328TIP3 H188047 9.450 10.678 12.622 0.3073 0.9081 1.4597 59328TIP3 H288048 9.349 10.627 12.723 -0.2716 -0.3856 0.2728 59329TIP3 OH288049 10.019 2.186 11.491 -0.4448 0.2955 0.0114 59329TIP3 H188050 9.943 2.142 11.452 -0.6486 0.7603 -0.1256 59329TIP3 H288051 10.092 2.126 11.476 -0.9521 -0.5818 0.9556 59330TIP3 OH288052 4.251 2.592 13.063 -0.1118 -0.4282 0.2269 59330TIP3 H188053 4.163 2.628 13.055 -0.1477 -0.7386 -0.8765 59330TIP3 H288054 4.287 2.634 13.142 -0.4892 1.2903 -0.4759 59331TIP3 OH288055 6.735 0.186 12.510 0.4332 0.5897 0.7730 59331TIP3 H188056 6.737 0.093 12.530 -0.8090 0.6298 1.1980 59331TIP3 H288057 6.815 0.221 12.549 0.1823 -0.0717 1.9345 59332TIP3 OH288058 11.039 10.491 12.735 -0.3117 0.4658 -0.3678 59332TIP3 H188059 10.997 10.507 12.650 -0.1238 1.4069 -0.2884 59332TIP3 H288060 11.117 10.441 12.713 -1.1485 -0.7919 -0.5728 59333TIP3 OH288061 8.705 1.595 13.629 -0.5960 0.3954 0.0492 59333TIP3 H188062 8.708 1.662 13.560 -0.0258 0.0957 -0.2180 59333TIP3 H288063 8.659 1.522 13.588 -3.3740 1.4309 1.0694 59334TIP3 OH288064 2.888 10.518 10.524 -0.0306 -0.7872 -0.5029 59334TIP3 H188065 2.976 10.543 10.549 -1.0472 0.9509 1.6962 59334TIP3 H288066 2.885 10.423 10.538 1.2130 -0.7161 0.3688 59335TIP3 OH288067 1.434 9.847 14.115 -0.1583 -0.2774 0.1745 59335TIP3 H188068 1.408 9.768 14.068 0.2644 -0.2632 -0.0968 59335TIP3 H288069 1.435 9.821 14.207 0.7837 -0.8342 0.0228 59336TIP3 OH288070 10.015 7.362 12.029 0.2277 -0.2829 -0.8009 59336TIP3 H188071 9.945 7.327 12.085 -1.1280 0.9854 -1.6242 59336TIP3 H288072 10.014 7.307 11.951 1.6251 -1.5922 0.0593 59337TIP3 OH288073 9.477 0.789 8.548 -0.3980 0.2565 -0.5978 59337TIP3 H188074 9.564 0.751 8.537 0.8996 2.4877 1.1246 59337TIP3 H288075 9.458 0.830 8.463 1.0488 1.2564 -0.4638 59338TIP3 OH288076 8.846 4.971 11.972 0.3724 0.3896 -0.5986 59338TIP3 H188077 8.851 5.041 12.037 -1.2683 1.2175 -1.3209 59338TIP3 H288078 8.923 4.984 11.917 1.6334 -0.1557 0.9642 59339TIP3 OH288079 9.888 3.678 13.268 -0.5595 -0.3396 0.0011 59339TIP3 H188080 9.822 3.632 13.321 0.7053 -1.0329 1.0351 59339TIP3 H288081 9.896 3.764 13.310 0.4940 -0.9142 1.0173 59340TIP3 OH288082 5.035 0.341 14.637 -0.0876 0.9608 0.5474 59340TIP3 H188083 5.119 0.312 14.601 -0.5593 -1.1174 0.9954 59340TIP3 H288084 5.020 0.427 14.596 0.8550 0.0887 -1.8308 59341TIP3 OH288085 6.316 10.867 7.438 0.2022 0.1518 0.1975 59341TIP3 H188086 6.363 10.825 7.365 -2.4975 0.1138 -1.6804 59341TIP3 H288087 6.281 10.793 7.488 -0.4255 0.1437 -0.2385 59342TIP3 OH288088 7.102 8.653 15.217 0.3151 -0.4989 0.5274 59342TIP3 H188089 7.058 8.634 15.134 0.0288 1.1886 0.2626 59342TIP3 H288090 7.039 8.626 15.283 0.7402 -2.3288 0.2547 59343TIP3 OH288091 4.025 11.095 14.526 -0.4113 0.4645 0.1287 59343TIP3 H188092 3.989 11.169 14.576 0.3504 1.1241 -0.2734 59343TIP3 H288093 4.036 11.130 14.438 -0.3672 -0.2414 -0.1460 59344TIP3 OH288094 7.814 1.323 14.999 0.1808 -0.0125 -0.0134 59344TIP3 H188095 7.884 1.319 15.063 0.7143 -1.1575 -0.6531 59344TIP3 H288096 7.793 1.417 14.992 1.5577 0.3362 0.2709 59345TIP3 OH288097 9.849 9.477 14.166 -0.5297 0.0309 0.2672 59345TIP3 H188098 9.873 9.541 14.233 -1.9951 1.7625 -0.7627 59345TIP3 H288099 9.894 9.507 14.087 0.0024 -1.1363 0.1040 59346TIP3 OH288100 10.375 0.813 8.534 0.3512 0.1357 -0.3094 59346TIP3 H188101 10.465 0.816 8.502 0.9648 -0.8937 1.1764 59346TIP3 H288102 10.377 0.863 8.615 -0.5603 0.6092 -0.5787 59347TIP3 OH288103 6.400 7.764 13.511 0.1644 0.6436 -0.5823 59347TIP3 H188104 6.418 7.679 13.471 0.7453 0.3989 0.1557 59347TIP3 H288105 6.390 7.745 13.604 -1.8147 1.1062 -0.6728 59348TIP3 OH288106 9.191 6.930 14.386 0.0597 0.8128 0.1435 59348TIP3 H188107 9.101 6.961 14.401 -0.3225 -0.5809 0.9605 59348TIP3 H288108 9.223 6.907 14.473 0.4644 -0.6111 -0.3464 59349TIP3 OH288109 3.594 9.790 14.041 -0.4308 -0.3932 -0.3454 59349TIP3 H188110 3.508 9.818 14.071 -0.5605 1.0064 -1.8835 59349TIP3 H288111 3.650 9.866 14.055 0.0004 -0.4778 -1.5173 59350TIP3 OH288112 9.514 1.284 11.311 -0.5514 0.6281 0.6104 59350TIP3 H188113 9.431 1.245 11.337 0.2683 -1.0161 0.8914 59350TIP3 H288114 9.579 1.241 11.367 0.5210 1.7217 0.2445 59351TIP3 OH288115 5.180 11.106 10.652 -0.3024 -0.0549 -0.1302 59351TIP3 H188116 5.183 11.181 10.593 0.0297 -0.6262 -0.8430 59351TIP3 H288117 5.239 11.041 10.613 0.7459 -0.0526 1.3588 59352TIP3 OH288118 9.750 8.154 9.143 0.0259 0.1238 -0.5228 59352TIP3 H188119 9.703 8.097 9.082 0.1361 0.2736 -0.7496 59352TIP3 H288120 9.708 8.239 9.134 -0.0763 0.1045 -0.2524 59353TIP3 OH288121 11.186 0.554 14.167 0.0359 0.1185 -0.1569 59353TIP3 H188122 11.173 0.580 14.259 -1.4839 -0.7893 -0.0779 59353TIP3 H288123 11.221 0.466 14.172 2.6933 1.0808 -0.4572 59354TIP3 OH288124 4.635 8.837 9.155 -0.0438 -0.3417 0.3854 59354TIP3 H188125 4.637 8.778 9.230 -0.5258 0.4648 1.0521 59354TIP3 H288126 4.550 8.821 9.113 0.7424 -1.6985 -0.7605 59355TIP3 OH288127 6.799 2.302 11.527 -0.3247 0.7299 0.1201 59355TIP3 H188128 6.766 2.336 11.610 0.5649 -1.0202 1.2582 59355TIP3 H288129 6.845 2.376 11.487 -2.9380 2.3377 -0.0871 59356TIP3 OH288130 3.174 5.680 8.307 -0.1884 -0.0244 -0.2565 59356TIP3 H188131 3.243 5.694 8.242 0.9664 0.8732 1.1049 59356TIP3 H288132 3.217 5.635 8.379 -1.8999 -2.9266 -0.8670 59357TIP3 OH288133 4.683 10.875 11.545 -0.0134 0.2755 -0.0055 59357TIP3 H188134 4.672 10.781 11.529 0.1053 0.0211 1.3071 59357TIP3 H288135 4.778 10.887 11.551 -0.0175 0.5298 -0.4304 59358TIP3 OH288136 1.399 7.794 7.767 0.8521 0.0072 -0.3522 59358TIP3 H188137 1.490 7.809 7.743 0.9622 0.5485 0.3724 59358TIP3 H288138 1.379 7.707 7.733 1.8044 -0.3313 -0.0641 59359TIP3 OH288139 9.776 5.903 9.908 -0.5719 -0.2838 -0.4013 59359TIP3 H188140 9.854 5.848 9.912 0.6547 1.1947 -2.0727 59359TIP3 H288141 9.721 5.863 9.841 0.2772 0.3986 -1.5511 59360TIP3 OH288142 8.218 3.240 7.788 0.6954 -0.2042 0.4026 59360TIP3 H188143 8.270 3.319 7.801 0.1431 -0.3127 4.3879 59360TIP3 H288144 8.282 3.171 7.772 1.3436 0.5245 -0.2531 59361TIP3 OH288145 9.720 6.206 13.440 -1.0187 0.1252 0.0841 59361TIP3 H188146 9.672 6.229 13.360 0.1106 -0.4154 -0.7775 59361TIP3 H288147 9.656 6.157 13.492 -0.5057 -4.1565 -2.7625 59362TIP3 OH288148 9.610 1.183 11.941 -0.1052 0.1399 0.4627 59362TIP3 H188149 9.700 1.150 11.936 0.0521 0.7034 -0.6340 59362TIP3 H288150 9.606 1.252 11.876 -1.2620 0.3258 0.7098 59363TIP3 OH288151 4.816 1.693 14.178 0.6123 0.2752 0.4083 59363TIP3 H188152 4.869 1.657 14.106 -0.4085 -0.4986 0.0187 59363TIP3 H288153 4.726 1.668 14.157 0.4156 -1.2871 2.6909 59364TIP3 OH288154 3.967 10.278 11.816 0.2877 0.4889 0.4789 59364TIP3 H188155 4.039 10.338 11.799 1.8418 -1.1767 0.9226 59364TIP3 H288156 3.999 10.219 11.884 -1.3834 -0.5013 0.4763 59365TIP3 OH288157 5.860 7.138 14.372 -0.1585 -0.4226 0.1545 59365TIP3 H188158 5.817 7.185 14.444 -0.0372 -1.2558 0.7835 59365TIP3 H288159 5.790 7.085 14.334 -0.0270 -0.6329 0.2072 59366TIP3 OH288160 8.062 8.692 9.530 0.0697 -0.4364 -0.0349 59366TIP3 H188161 8.156 8.673 9.518 -0.0922 -1.0960 -0.3245 59366TIP3 H288162 8.060 8.779 9.568 0.8573 -0.9611 1.2717 59367TIP3 OH288163 8.372 9.312 13.692 0.0476 0.3688 -0.2552 59367TIP3 H188164 8.293 9.257 13.694 1.0018 -1.0387 1.6298 59367TIP3 H288165 8.361 9.366 13.614 -1.5573 -1.6038 -1.4959 59368TIP3 OH288166 8.872 6.009 11.599 0.2107 -0.6315 0.8962 59368TIP3 H188167 8.929 5.945 11.555 0.3328 -0.7440 1.2119 59368TIP3 H288168 8.788 5.964 11.609 0.0502 -0.4498 0.3925 59369TIP3 OH288169 10.701 10.226 14.704 0.6748 -0.0252 0.1655 59369TIP3 H188170 10.778 10.196 14.753 1.0034 1.6312 0.7377 59369TIP3 H288171 10.696 10.320 14.723 -0.6314 0.1826 -1.0515 59370TIP3 OH288172 2.490 9.791 12.066 -0.5669 -0.4081 0.3650 59370TIP3 H188173 2.431 9.863 12.044 -0.9719 -0.6441 0.6500 59370TIP3 H288174 2.569 9.834 12.099 0.5191 0.0017 -2.5043 59371TIP3 OH288175 4.049 1.664 11.882 0.1750 0.3772 -0.0093 59371TIP3 H188176 4.095 1.748 11.883 -0.1041 0.5310 -0.0701 59371TIP3 H288177 4.114 1.602 11.847 0.7552 0.3389 1.0916 59372TIP3 OH288178 9.690 9.224 10.925 -0.0988 0.2628 0.6322 59372TIP3 H188179 9.667 9.140 10.885 0.4868 0.4784 -0.1902 59372TIP3 H288180 9.648 9.289 10.867 -0.9215 0.5321 1.5082 59373TIP3 OH288181 10.419 9.022 12.978 0.3803 -0.2319 -0.2216 59373TIP3 H188182 10.358 8.986 12.914 1.6667 -0.3365 -1.4482 59373TIP3 H288183 10.502 9.029 12.931 1.0448 0.9973 1.0364 59374TIP3 OH288184 7.452 2.847 14.352 -0.1461 -0.2370 0.0103 59374TIP3 H188185 7.358 2.859 14.367 -0.2907 0.2324 -1.1640 59374TIP3 H288186 7.466 2.879 14.263 0.8682 -1.7189 -0.4004 59375TIP3 OH288187 8.263 10.281 8.781 0.5406 0.2886 -0.1355 59375TIP3 H188188 8.223 10.210 8.833 1.2001 -1.7759 -2.2578 59375TIP3 H288189 8.188 10.329 8.746 0.0599 0.3066 0.8728 59376TIP3 OH288190 8.535 2.140 8.487 -0.2071 0.1133 0.4499 59376TIP3 H188191 8.513 2.058 8.442 -2.0786 -0.5235 2.3458 59376TIP3 H288192 8.453 2.190 8.487 -0.6938 -0.4499 4.0981 59377TIP3 OH288193 2.561 4.301 14.516 -0.3345 -0.5741 0.3762 59377TIP3 H188194 2.591 4.216 14.549 -1.9713 -0.6705 1.7841 59377TIP3 H288195 2.612 4.365 14.566 -0.7540 -0.7374 1.0267 59378TIP3 OH288196 1.293 11.547 12.007 0.6056 0.9154 -0.3567 59378TIP3 H188197 1.287 11.521 11.915 2.1055 -1.5646 0.1415 59378TIP3 H288198 1.373 11.599 12.012 1.4724 -0.3872 -0.2187 59379TIP3 OH288199 2.118 10.500 8.909 -0.0919 -0.1810 -0.3972 59379TIP3 H188200 2.199 10.470 8.951 -0.6490 -1.2870 -0.0695 59379TIP3 H288201 2.143 10.515 8.818 0.4969 -0.4352 -0.2847 59380TIP3 OH288202 1.514 6.762 11.082 0.1909 -0.1831 0.1452 59380TIP3 H188203 1.465 6.694 11.128 0.2159 -1.0563 -1.0695 59380TIP3 H288204 1.487 6.754 10.991 1.8813 -0.0507 -0.3982 59381TIP3 OH288205 6.046 3.525 10.297 -0.1377 0.3810 0.5983 59381TIP3 H188206 5.984 3.508 10.368 0.2186 -0.7408 0.6622 59381TIP3 H288207 5.992 3.525 10.218 -0.1073 -1.6821 0.5347 59382TIP3 OH288208 1.601 11.486 14.436 -0.6227 0.3083 -0.3514 59382TIP3 H188209 1.600 11.506 14.529 -0.2197 -0.7047 -0.1158 59382TIP3 H288210 1.509 11.474 14.412 -0.6642 -0.3586 0.1299 59383TIP3 OH288211 2.031 1.839 13.126 0.1547 -0.0835 0.5567 59383TIP3 H188212 2.125 1.848 13.138 0.0233 1.7163 0.4969 59383TIP3 H288213 1.997 1.824 13.214 0.4476 -0.4986 0.6067 59384TIP3 OH288214 0.316 9.441 13.107 0.0775 -0.1506 0.2854 59384TIP3 H188215 0.393 9.496 13.094 -0.5172 0.4108 -1.0809 59384TIP3 H288216 0.252 9.475 13.044 -0.1295 -2.7262 -1.0201 59385TIP3 OH288217 11.582 9.905 10.580 0.5258 -0.3027 -0.0013 59385TIP3 H188218 11.584 10.000 10.566 1.2272 -0.2126 0.6470 59385TIP3 H288219 11.491 9.881 10.567 0.3612 0.4453 -0.2909 59386TIP3 OH288220 5.693 10.625 8.908 -0.8725 0.6571 0.1919 59386TIP3 H188221 5.663 10.715 8.900 -0.6959 0.8162 1.1797 59386TIP3 H288222 5.758 10.628 8.978 -0.9556 -0.2590 0.3156 59387TIP3 OH288223 10.751 2.687 9.463 -0.2133 -0.4708 -0.5022 59387TIP3 H188224 10.767 2.757 9.399 -0.2923 -0.5504 -0.6084 59387TIP3 H288225 10.681 2.635 9.425 -1.5564 0.5480 0.5061 59388TIP3 OH288226 10.062 11.564 11.346 0.4551 -0.1074 -0.5848 59388TIP3 H188227 10.107 11.529 11.422 1.5268 2.7682 0.2066 59388TIP3 H288228 9.970 11.570 11.373 0.6967 0.1670 0.1892 59389TIP3 OH288229 1.065 8.353 11.031 -0.2096 0.0599 0.3321 59389TIP3 H188230 1.053 8.368 11.125 0.1952 -2.4852 0.8710 59389TIP3 H288231 1.116 8.272 11.026 1.5300 1.1853 -2.0979 59390TIP3 OH288232 2.749 11.318 8.732 0.1500 0.1460 -0.4609 59390TIP3 H188233 2.730 11.225 8.745 -1.4184 0.5813 0.7118 59390TIP3 H288234 2.667 11.362 8.755 0.9689 1.8392 -0.6738 59391TIP3 OH288235 9.609 10.996 13.366 0.5311 -0.6143 0.2186 59391TIP3 H188236 9.588 11.088 13.386 -2.4238 -0.8531 -1.2557 59391TIP3 H288237 9.694 11.000 13.323 -0.8320 1.9187 -2.6299 59392TIP3 OH288238 1.522 1.460 13.717 -0.5114 -0.0898 -0.5316 59392TIP3 H188239 1.531 1.449 13.811 -1.6411 -1.3804 -0.5479 59392TIP3 H288240 1.600 1.510 13.691 -0.8240 1.4290 1.2466 59393TIP3 OH288241 4.121 5.902 11.273 -0.2424 -0.8535 0.2720 59393TIP3 H188242 4.153 5.967 11.336 0.4219 -1.2365 0.3320 59393TIP3 H288243 4.193 5.890 11.212 -0.1388 -1.9707 0.5984 59394TIP3 OH288244 5.721 1.888 8.246 0.1044 -0.3167 -0.3406 59394TIP3 H188245 5.762 1.951 8.304 -1.4017 0.1382 0.2673 59394TIP3 H288246 5.627 1.900 8.259 -0.2459 -1.3731 -1.6224 59395TIP3 OH288247 7.386 9.077 13.982 0.9034 0.3094 -0.2856 59395TIP3 H188248 7.477 9.048 13.989 0.2961 -1.6865 -0.0239 59395TIP3 H288249 7.349 9.023 13.912 -0.2693 0.5277 0.1421 59396TIP3 OH288250 1.008 2.017 14.553 -0.3788 -0.6016 -0.4198 59396TIP3 H188251 0.924 2.001 14.597 0.0766 -0.3325 0.5825 59396TIP3 H288252 1.005 2.109 14.529 0.4729 -0.0011 1.5658 59397TIP3 OH288253 11.346 8.827 12.337 0.8816 0.0291 0.3190 59397TIP3 H188254 11.270 8.784 12.297 0.3702 0.7724 0.4629 59397TIP3 H288255 11.378 8.887 12.270 1.2742 -0.2020 0.2997 59398TIP3 OH288256 5.101 10.121 10.557 -0.1368 0.3457 0.4816 59398TIP3 H188257 5.072 10.106 10.467 1.6699 1.8284 -0.3957 59398TIP3 H288258 5.050 10.196 10.587 1.0703 1.5117 -0.2697 59399TIP3 OH288259 0.917 9.072 14.869 -0.4514 -0.9450 -0.0417 59399TIP3 H188260 0.889 8.992 14.825 -1.2755 0.5647 -2.4624 59399TIP3 H288261 0.837 9.123 14.879 0.3816 0.5487 -0.6918 59400TIP3 OH288262 10.998 8.714 14.896 0.0296 -0.5986 0.0771 59400TIP3 H188263 10.954 8.749 14.974 -2.1149 0.3758 -1.4603 59400TIP3 H288264 11.091 8.711 14.921 -0.3087 1.5342 2.0080 59401TIP3 OH288265 5.869 4.708 13.102 0.0637 -0.2095 0.9920 59401TIP3 H188266 5.796 4.769 13.095 0.0628 -0.2878 0.1438 59401TIP3 H288267 5.841 4.632 13.050 1.2521 0.2820 -0.4572 59402TIP3 OH288268 6.402 10.208 12.646 0.4140 -0.4962 0.1538 59402TIP3 H188269 6.310 10.196 12.623 1.2761 -1.9420 -3.1141 59402TIP3 H288270 6.426 10.127 12.692 -0.0032 0.0877 1.4500 59403TIP3 OH288271 7.693 8.201 12.801 0.5181 -0.5175 0.6383 59403TIP3 H188272 7.625 8.137 12.821 -2.0125 1.3712 -1.1715 59403TIP3 H288273 7.680 8.271 12.864 0.6226 -0.0473 0.1483 59404TIP3 OH288274 11.083 10.955 13.495 0.7946 -0.1429 -0.0598 59404TIP3 H188275 11.008 10.911 13.456 0.2826 1.5974 -1.1443 59404TIP3 H288276 11.109 11.021 13.431 2.0809 0.5344 1.0955 59405TIP3 OH288277 0.570 7.546 13.452 -0.5261 -0.3817 -0.8825 59405TIP3 H188278 0.493 7.560 13.396 0.5389 1.0257 -2.1073 59405TIP3 H288279 0.581 7.630 13.498 0.1427 -0.6460 -0.5534 59406TIP3 OH288280 10.227 2.988 11.811 1.1600 -0.2457 -0.3088 59406TIP3 H188281 10.136 2.992 11.840 1.6947 0.1674 1.4397 59406TIP3 H288282 10.247 3.078 11.782 1.2000 -0.1873 -0.0967 59407TIP3 OH288283 3.535 1.810 7.448 0.2153 0.4117 0.5524 59407TIP3 H188284 3.452 1.829 7.403 -0.2780 0.0690 1.2890 59407TIP3 H288285 3.543 1.715 7.443 1.4843 0.5519 -1.0652 59408TIP3 OH288286 8.063 4.287 8.452 0.0535 0.1648 -0.0837 59408TIP3 H188287 7.974 4.253 8.459 0.4515 -1.6613 -2.3789 59408TIP3 H288288 8.119 4.209 8.459 1.5797 1.3759 2.2082 59409TIP3 OH288289 8.398 6.914 11.289 0.5902 -0.0618 -0.1279 59409TIP3 H188290 8.327 6.901 11.227 0.0971 -0.0621 0.4354 59409TIP3 H288291 8.359 6.900 11.375 1.3078 -0.2343 0.1810 59410TIP3 OH288292 0.417 1.394 15.170 0.7474 -0.1500 0.4647 59410TIP3 H188293 0.447 1.304 15.186 0.4375 -0.6587 -1.5615 59410TIP3 H288294 0.323 1.385 15.155 0.8649 0.3916 -0.6080 59411TIP3 OH288295 11.030 11.208 10.138 0.1975 0.1014 -0.0194 59411TIP3 H188296 10.997 11.271 10.074 -1.4164 -0.2233 0.4612 59411TIP3 H288297 11.046 11.260 10.217 -0.9890 -0.0508 0.3308 59412TIP3 OH288298 7.958 9.570 13.402 -0.0835 0.3409 -0.1528 59412TIP3 H188299 7.902 9.588 13.478 -0.5696 0.5967 -0.5614 59412TIP3 H288300 7.955 9.474 13.393 0.0830 0.3004 0.2314 59413TIP3 OH288301 4.477 11.406 13.323 0.5814 -0.2622 0.0687 59413TIP3 H188302 4.442 11.359 13.399 0.7517 1.2645 1.1335 59413TIP3 H288303 4.401 11.420 13.267 0.6274 -2.2618 -0.5483 59414TIP3 OH288304 1.740 3.432 10.177 -0.3982 -0.5208 0.8103 59414TIP3 H188305 1.653 3.429 10.138 -0.9234 -0.9383 1.9734 59414TIP3 H288306 1.755 3.525 10.196 -0.4977 -0.4227 0.4049 59415TIP3 OH288307 6.156 2.933 14.037 0.1993 0.4411 0.7323 59415TIP3 H188308 6.151 2.989 13.960 -2.8885 0.1762 0.6301 59415TIP3 H288309 6.179 2.847 14.002 1.1013 0.7977 0.4190 59416TIP3 OH288310 4.629 2.871 8.234 -0.6909 0.0259 0.3485 59416TIP3 H188311 4.556 2.825 8.276 -0.5478 1.4002 2.2456 59416TIP3 H288312 4.611 2.964 8.249 0.5529 0.4625 -0.7125 59417TIP3 OH288313 3.008 3.277 13.409 -0.6449 0.6983 0.2526 59417TIP3 H188314 2.914 3.258 13.408 -0.6299 0.6183 -0.9304 59417TIP3 H288315 3.041 3.236 13.329 0.1995 1.7438 0.0518 59418TIP3 OH288316 11.155 4.847 9.169 -0.1875 0.0215 0.2358 59418TIP3 H188317 11.077 4.891 9.203 0.8597 1.1768 1.2719 59418TIP3 H288318 11.177 4.896 9.090 -0.4663 -0.2564 -0.0143 59419TIP3 OH288319 8.039 10.562 12.944 -0.6869 -0.2962 -0.3291 59419TIP3 H188320 7.947 10.587 12.949 -0.6224 -0.2033 0.7744 59419TIP3 H288321 8.052 10.531 12.854 -2.2540 -2.1123 0.0191 59420TIP3 OH288322 7.038 5.970 9.570 -0.4133 0.7595 -0.2998 59420TIP3 H188323 7.107 5.922 9.616 0.4509 -0.1506 -2.3861 59420TIP3 H288324 6.984 5.902 9.530 -2.4370 1.4733 1.0867 59421TIP3 OH288325 3.761 0.794 12.296 -0.4659 -0.4193 0.0090 59421TIP3 H188326 3.780 0.768 12.386 -1.5643 1.4900 0.8348 59421TIP3 H288327 3.673 0.759 12.280 -0.9550 0.6426 0.2881 59422TIP3 OH288328 2.396 3.993 13.395 0.1138 0.1282 -0.2437 59422TIP3 H188329 2.340 3.941 13.453 -1.3467 -1.7723 -3.1230 59422TIP3 H288330 2.481 3.950 13.399 -0.7606 -1.9147 -1.6431 59423TIP3 OH288331 6.104 1.599 8.263 0.1671 -0.3787 0.1376 59423TIP3 H188332 6.170 1.656 8.303 -0.0000 -0.6496 0.8194 59423TIP3 H288333 6.067 1.550 8.337 0.3562 -1.4191 -0.4429 59424TIP3 OH288334 2.859 2.301 7.996 -0.4714 0.1094 -0.2078 59424TIP3 H188335 2.941 2.349 7.985 -0.4483 0.4764 1.3557 59424TIP3 H288336 2.859 2.236 7.926 0.5548 0.9327 -0.9897 59425TIP3 OH288337 7.629 2.494 9.485 0.1215 -0.5627 -0.4834 59425TIP3 H188338 7.608 2.419 9.540 0.8355 -0.3398 0.1105 59425TIP3 H288339 7.594 2.472 9.399 -1.2333 -0.8044 0.1160 59426TIP3 OH288340 2.279 1.878 8.009 -0.2125 0.1479 -0.0102 59426TIP3 H188341 2.307 1.861 7.919 0.5781 2.0689 -0.1660 59426TIP3 H288342 2.316 1.806 8.060 0.8197 -0.0189 -0.9702 59427TIP3 OH288343 4.049 4.348 14.139 -0.2639 -0.1138 0.4063 59427TIP3 H188344 4.086 4.349 14.051 0.5332 0.0217 0.7315 59427TIP3 H288345 3.990 4.423 14.141 0.2050 0.2725 0.1780 59428TIP3 OH288346 0.805 9.055 13.659 -0.0414 -0.2570 0.0910 59428TIP3 H188347 0.737 9.055 13.726 0.0952 -0.9357 0.2303 59428TIP3 H288348 0.857 8.977 13.676 -1.3608 -1.7199 -2.1732 59429TIP3 OH288349 3.335 2.171 9.101 -0.5413 -0.1883 0.2734 59429TIP3 H188350 3.327 2.131 9.014 0.7109 -0.9307 0.4818 59429TIP3 H288351 3.275 2.122 9.156 -4.2196 2.5677 -0.8338 59430TIP3 OH288352 -0.007 8.221 12.334 -0.4887 -0.1514 -0.2117 59430TIP3 H188353 0.013 8.200 12.425 -1.8919 -0.0553 0.1413 59430TIP3 H288354 0.026 8.311 12.322 1.9413 -1.0223 -0.5667 59431TIP3 OH288355 7.380 2.565 13.486 0.5903 -0.2406 0.1240 59431TIP3 H188356 7.445 2.498 13.509 0.0266 -1.0373 -0.5339 59431TIP3 H288357 7.309 2.516 13.445 -0.4615 0.6165 0.8831 59432TIP3 OH288358 4.840 4.284 10.357 0.5871 0.4045 0.2925 59432TIP3 H188359 4.747 4.286 10.334 0.2753 2.1059 1.5090 59432TIP3 H288360 4.845 4.218 10.426 0.1611 0.7226 0.6360 59433TIP3 OH288361 10.916 6.054 10.088 -0.2989 0.3428 -0.4854 59433TIP3 H188362 10.962 6.047 10.004 -0.1177 -2.9598 -0.2396 59433TIP3 H288363 10.829 6.018 10.070 -0.2618 -0.3935 0.7023 59434TIP3 OH288364 2.195 6.778 12.877 -0.6498 0.0662 0.2683 59434TIP3 H188365 2.217 6.787 12.784 1.1171 -2.5107 0.3241 59434TIP3 H288366 2.160 6.863 12.902 -2.5348 0.4375 -3.0718 59435TIP3 OH288367 10.806 4.541 11.206 -0.3261 0.0041 0.8352 59435TIP3 H188368 10.806 4.610 11.273 0.7836 -0.8641 1.7740 59435TIP3 H288369 10.893 4.502 11.213 0.5311 1.0446 -2.3756 59436TIP3 OH288370 6.404 9.366 12.631 0.1809 0.0054 -0.0229 59436TIP3 H188371 6.492 9.401 12.647 -0.3377 1.1152 0.5259 59436TIP3 H288372 6.364 9.364 12.718 -0.2752 -0.6766 -0.2464 59437TIP3 OH288373 9.076 11.302 8.376 0.0312 -0.6971 -0.0892 59437TIP3 H188374 9.069 11.268 8.287 -0.1889 -1.1513 0.0964 59437TIP3 H288375 9.119 11.232 8.426 -0.3788 -0.6909 0.2842 59438TIP3 OH288376 0.891 10.300 12.127 0.4039 -0.1164 0.2930 59438TIP3 H188377 0.948 10.340 12.192 0.5680 0.6252 -0.2801 59438TIP3 H288378 0.946 10.236 12.082 0.6801 0.3018 0.0196 59439TIP3 OH288379 2.022 1.809 13.433 0.1077 -0.0905 -0.3344 59439TIP3 H188380 2.035 1.775 13.522 -1.7209 -0.2550 -0.1011 59439TIP3 H288381 2.107 1.795 13.390 0.2637 -2.4186 0.5859 59440TIP3 OH288382 2.051 5.499 9.974 0.2431 0.0105 0.2055 59440TIP3 H188383 2.001 5.454 9.905 0.1350 0.9635 -0.3555 59440TIP3 H288384 2.006 5.476 10.055 0.8569 -1.8093 0.0748 59441TIP3 OH288385 7.694 11.133 14.525 -0.2333 -0.2950 -0.8628 59441TIP3 H188386 7.697 11.060 14.587 1.2058 0.5943 0.2017 59441TIP3 H288387 7.605 11.131 14.490 -1.4068 -0.3921 1.8428 59442TIP3 OH288388 2.060 1.271 13.243 -0.6086 0.0842 -0.2841 59442TIP3 H188389 2.026 1.232 13.164 -1.0142 0.2130 -0.1732 59442TIP3 H288390 2.128 1.210 13.273 -1.6487 -0.8669 0.2322 59443TIP3 OH288391 0.194 3.035 14.500 0.9445 0.0987 0.2773 59443TIP3 H188392 0.244 3.106 14.541 0.5447 0.9764 -0.7091 59443TIP3 H288393 0.237 3.022 14.415 0.0053 0.3038 -0.2419 59444TIP3 OH288394 7.514 8.451 9.872 0.7453 0.0403 0.3622 59444TIP3 H188395 7.525 8.378 9.811 -1.3575 -0.1196 0.0996 59444TIP3 H288396 7.603 8.476 9.896 1.5322 -2.3617 0.1717 59445TIP3 OH288397 11.266 2.685 12.071 0.2030 -0.5383 -0.1758 59445TIP3 H188398 11.265 2.780 12.057 -3.1810 0.0443 2.5590 59445TIP3 H288399 11.345 2.669 12.121 0.9253 0.7775 -0.8404 59446TIP3 OH288400 5.780 11.571 7.856 0.0658 -0.5851 0.5148 59446TIP3 H188401 5.845 11.608 7.796 -0.1985 -0.8325 0.0686 59446TIP3 H288402 5.810 11.481 7.872 -0.2936 -0.7771 0.1183 59447TIP3 OH288403 0.322 8.273 11.472 -0.0348 0.3313 -0.4451 59447TIP3 H188404 0.324 8.276 11.376 1.9782 -1.1943 -0.5227 59447TIP3 H288405 0.253 8.210 11.493 -2.2428 2.5175 -0.7326 59448TIP3 OH288406 1.412 5.424 14.691 0.0037 -0.1840 -0.6209 59448TIP3 H188407 1.412 5.456 14.781 -0.0280 -0.2356 -0.6028 59448TIP3 H288408 1.504 5.404 14.673 0.0060 -0.2013 -0.5903 59449TIP3 OH288409 4.858 2.649 12.400 0.0563 -0.0014 -0.8689 59449TIP3 H188410 4.908 2.662 12.320 1.0187 3.8223 0.1453 59449TIP3 H288411 4.924 2.639 12.469 -0.7032 -0.0304 -0.1231 59450TIP3 OH288412 2.075 10.417 14.447 -0.0715 -0.4193 0.5732 59450TIP3 H188413 1.998 10.458 14.485 -0.6645 -0.2754 -0.7273 59450TIP3 H288414 2.061 10.422 14.352 1.7701 0.0721 0.2738 59451TIP3 OH288415 8.887 5.315 12.443 -0.3947 -0.0462 0.1805 59451TIP3 H188416 8.863 5.407 12.442 -1.2643 -0.2649 -0.3161 59451TIP3 H288417 8.983 5.315 12.440 -0.3979 0.8334 -0.6375 59452TIP3 OH288418 2.993 10.465 14.914 0.1351 -0.1281 -0.3447 59452TIP3 H188419 2.973 10.524 14.987 0.8026 0.0192 -0.2785 59452TIP3 H288420 3.088 10.465 14.908 0.0642 2.2282 -3.1586 59453TIP3 OH288421 11.349 7.892 13.944 -0.0294 -0.3720 0.4292 59453TIP3 H188422 11.309 7.948 14.010 -1.3393 -0.7920 0.0083 59453TIP3 H288423 11.295 7.813 13.943 0.5473 -0.7660 -0.4663 59454TIP3 OH288424 6.196 0.372 14.603 0.0620 -0.0758 -0.1747 59454TIP3 H188425 6.274 0.394 14.552 -0.5732 -0.3634 -1.3146 59454TIP3 H288426 6.229 0.328 14.680 1.0536 0.2084 -0.4289 59455TIP3 OH288427 8.094 3.903 10.929 0.1797 -0.7005 0.2580 59455TIP3 H188428 8.073 3.966 10.998 0.3283 -0.4050 0.0401 59455TIP3 H288429 8.177 3.864 10.956 0.9660 0.4312 -0.4296 59456TIP3 OH288430 10.076 2.839 13.286 -0.2104 0.2050 0.4248 59456TIP3 H188431 10.015 2.783 13.333 -0.6103 0.7283 0.5447 59456TIP3 H288432 10.020 2.895 13.232 0.1540 0.7409 0.5897 59457TIP3 OH288433 1.562 7.378 12.600 -0.0798 0.4242 0.0634 59457TIP3 H188434 1.640 7.408 12.647 0.3893 -2.4852 1.3769 59457TIP3 H288435 1.524 7.311 12.658 -2.1641 0.0152 -1.6603 59458TIP3 OH288436 5.614 6.787 14.081 0.1945 -0.9469 -0.5806 59458TIP3 H188437 5.588 6.696 14.067 1.7473 -1.3726 -0.8652 59458TIP3 H288438 5.666 6.809 14.004 0.1089 0.0875 -0.3536 59459TIP3 OH288439 6.835 10.495 10.566 0.0732 -0.2217 0.0526 59459TIP3 H188440 6.881 10.569 10.528 1.7155 0.3041 2.7985 59459TIP3 H288441 6.776 10.534 10.631 -1.4562 -1.1589 -0.7158 59460TIP3 OH288442 7.055 10.397 9.195 -0.1283 0.2631 -0.0331 59460TIP3 H188443 7.140 10.433 9.170 -0.7526 1.3936 -0.6241 59460TIP3 H288444 7.002 10.404 9.116 -0.9514 0.1531 0.4961 59461TIP3 OH288445 3.166 2.320 8.359 0.3426 0.2816 0.3522 59461TIP3 H188446 3.079 2.339 8.325 -0.2882 -1.5229 0.8183 59461TIP3 H288447 3.218 2.299 8.282 -0.0491 -0.0849 0.1829 59462TIP3 OH288448 0.280 2.300 10.540 -0.5000 -0.5802 -0.3047 59462TIP3 H188449 0.298 2.329 10.451 -1.3890 0.1374 -0.2607 59462TIP3 H288450 0.329 2.218 10.549 0.3892 -0.1493 -1.1116 59463TIP3 OH288451 0.343 0.805 12.464 -0.6344 -0.3176 -0.0777 59463TIP3 H188452 0.341 0.819 12.559 0.4584 0.0995 -0.0956 59463TIP3 H288453 0.342 0.710 12.453 -0.0953 -0.3791 0.3834 59464TIP3 OH288454 4.714 4.576 11.529 -0.5449 -0.4146 0.3180 59464TIP3 H188455 4.805 4.601 11.511 -0.3416 -1.4007 -0.1375 59464TIP3 H288456 4.665 4.657 11.520 0.3481 0.2346 1.0614 59465TIP3 OH288457 5.671 5.117 15.540 0.1959 -0.2400 0.4901 59465TIP3 H188458 5.765 5.125 15.530 0.1517 0.9301 0.8325 59465TIP3 H288459 5.642 5.204 15.569 -1.0875 -0.3526 -0.3726 59466TIP3 OH288460 2.226 1.668 12.195 -0.1483 -0.1747 0.1246 59466TIP3 H188461 2.192 1.653 12.283 1.4638 0.0077 0.8125 59466TIP3 H288462 2.309 1.714 12.209 -0.1586 0.4090 -1.5170 59467TIP3 OH288463 0.252 1.133 13.756 -0.1362 0.6297 -0.0098 59467TIP3 H188464 0.282 1.126 13.846 -0.7310 0.9341 0.2136 59467TIP3 H288465 0.309 1.200 13.717 0.7390 -0.1634 -0.1326 59468TIP3 OH288466 11.434 4.970 13.559 -0.0483 -0.1391 -0.1932 59468TIP3 H188467 11.351 4.924 13.548 -1.0884 1.5950 0.1406 59468TIP3 H288468 11.463 4.989 13.470 -0.8295 0.6222 -0.3021 59469TIP3 OH288469 2.428 2.086 8.215 0.1123 -0.2045 0.3820 59469TIP3 H188470 2.401 2.171 8.248 0.9812 0.0312 0.4934 59469TIP3 H288471 2.350 2.052 8.171 -0.4568 0.3283 0.9624 59470TIP3 OH288472 10.836 10.533 10.751 0.5226 0.1641 -0.4878 59470TIP3 H188473 10.770 10.496 10.809 0.4821 0.8369 -0.0895 59470TIP3 H288474 10.896 10.460 10.733 0.0657 -0.2650 -0.2830 59471TIP3 OH288475 6.873 11.481 12.046 -0.8003 0.2344 0.4186 59471TIP3 H188476 6.963 11.497 12.019 -0.7005 -0.7462 0.1522 59471TIP3 H288477 6.880 11.454 12.138 -0.7627 -0.3713 0.2434 59472TIP3 OH288478 8.258 3.995 13.190 -0.1745 -0.2489 -0.0281 59472TIP3 H188479 8.305 3.940 13.127 -0.9639 1.0821 -1.8672 59472TIP3 H288480 8.166 3.973 13.177 -0.3979 0.5145 0.2023 59473TIP3 OH288481 7.169 4.386 8.662 -0.6074 0.6100 0.3457 59473TIP3 H188482 7.203 4.330 8.592 0.3308 1.8058 -0.2077 59473TIP3 H288483 7.222 4.363 8.739 -1.3557 -0.4104 0.5746 59474TIP3 OH288484 9.778 4.233 8.926 0.3376 -0.2634 0.9015 59474TIP3 H188485 9.808 4.293 8.858 1.4217 -0.5164 1.1344 59474TIP3 H288486 9.858 4.194 8.962 -0.2623 -0.8546 1.6657 59475TIP3 OH288487 10.922 10.540 11.777 -0.0802 0.0665 0.1221 59475TIP3 H188488 10.989 10.597 11.739 -1.2234 0.9291 -0.6744 59475TIP3 H288489 10.945 10.534 11.869 1.0078 0.4787 -0.1116 59476TIP3 OH288490 6.002 8.026 12.906 -0.6413 -0.3434 -0.5904 59476TIP3 H188491 5.994 8.120 12.923 1.5276 -0.5145 2.0523 59476TIP3 H288492 6.072 8.018 12.842 -0.6325 -0.1793 -0.6001 59477TIP3 OH288493 0.538 7.904 13.977 -0.3392 -0.1100 -0.7085 59477TIP3 H188494 0.538 7.809 13.966 3.0447 -0.1963 -0.9567 59477TIP3 H288495 0.540 7.939 13.888 -3.5675 0.4081 -0.7164 59478TIP3 OH288496 3.055 3.341 7.823 0.8214 0.0971 -0.0596 59478TIP3 H188497 3.136 3.290 7.827 0.7871 0.1046 1.5086 59478TIP3 H288498 2.985 3.276 7.821 0.8268 0.0875 0.0677 59479TIP3 OH288499 10.120 6.930 9.731 -0.0386 0.3192 0.3896 59479TIP3 H188500 10.061 6.931 9.657 0.5463 0.3514 -0.0857 59479TIP3 H288501 10.107 7.014 9.774 0.7935 0.9987 -0.6363 59480TIP3 OH288502 8.869 3.100 13.290 0.1763 0.3744 0.0731 59480TIP3 H188503 8.937 3.040 13.260 -0.4574 -0.3983 0.1452 59480TIP3 H288504 8.898 3.130 13.376 -0.8031 -2.0414 1.3355 59481TIP3 OH288505 9.881 6.227 9.832 -0.2641 -0.1811 -0.3360 59481TIP3 H188506 9.971 6.214 9.861 1.7956 0.2881 -5.4527 59481TIP3 H288507 9.846 6.138 9.819 -0.8876 -0.3725 2.1279 59482TIP3 OH288508 8.326 5.660 12.133 -0.3914 0.3499 0.0479 59482TIP3 H188509 8.263 5.730 12.151 -0.2285 0.7783 -0.9707 59482TIP3 H288510 8.272 5.587 12.103 -0.6143 -0.1796 1.6619 59483TIP3 OH288511 2.477 1.796 8.894 0.6818 -0.5287 0.6758 59483TIP3 H188512 2.405 1.733 8.883 0.2339 0.0829 0.0129 59483TIP3 H288513 2.488 1.803 8.989 -0.8827 0.1959 0.8330 59484TIP3 OH288514 7.601 3.672 11.084 -0.5433 0.8728 -0.0562 59484TIP3 H188515 7.668 3.736 11.109 0.9622 -0.9613 0.8897 59484TIP3 H288516 7.519 3.712 11.111 0.3692 2.2777 0.8061 59485TIP3 OH288517 2.695 4.534 10.837 0.5044 0.1506 -0.8396 59485TIP3 H188518 2.704 4.550 10.743 -2.6475 3.0167 -0.8769 59485TIP3 H288519 2.709 4.620 10.877 -2.0747 -0.1122 0.8533 59486TIP3 OH288520 4.049 6.344 8.158 -0.0142 -0.1338 -0.1536 59486TIP3 H188521 4.104 6.421 8.175 -1.1662 0.9889 -1.2815 59486TIP3 H288522 4.041 6.341 8.062 -0.5796 -1.2481 -0.0923 59487TIP3 OH288523 2.577 5.525 10.132 -0.2295 -0.1026 -0.0211 59487TIP3 H188524 2.608 5.477 10.209 -0.4343 -0.4946 -0.1845 59487TIP3 H288525 2.511 5.585 10.166 -1.2427 -1.1612 -0.0736 59488TIP3 OH288526 4.247 4.366 11.227 0.1379 -0.7842 -0.0503 59488TIP3 H188527 4.173 4.386 11.285 -0.9317 -3.4996 -0.3337 59488TIP3 H288528 4.323 4.402 11.273 -1.0532 -0.0001 1.4240 59489TIP3 OH288529 1.053 11.242 8.363 -0.4907 -0.1498 -0.2666 59489TIP3 H188530 1.013 11.156 8.350 0.7518 -0.4041 -3.0515 59489TIP3 H288531 1.138 11.237 8.319 0.6129 1.8463 1.4073 59490TIP3 OH288532 2.105 11.282 13.818 -0.5096 0.0800 -0.4132 59490TIP3 H188533 2.146 11.295 13.732 -0.6481 0.9132 -0.3591 59490TIP3 H288534 2.127 11.361 13.867 0.1508 -0.6902 0.5647 59491TIP3 OH288535 10.802 10.763 8.361 0.1586 -0.0660 0.4517 59491TIP3 H188536 10.814 10.785 8.269 0.1327 -0.0557 0.4513 59491TIP3 H288537 10.890 10.758 8.397 0.3315 -2.3621 -0.1007 59492TIP3 OH288538 7.385 6.145 14.117 -0.2871 0.2409 -0.0349 59492TIP3 H188539 7.353 6.141 14.027 0.1733 -0.5033 -0.1668 59492TIP3 H288540 7.413 6.056 14.137 -0.2693 0.4301 0.8028 59493TIP3 OH288541 0.473 1.300 8.173 -0.0824 -0.0151 -0.3107 59493TIP3 H188542 0.404 1.262 8.228 0.7088 -0.7143 0.2368 59493TIP3 H288543 0.426 1.355 8.110 -1.0961 -0.0569 0.3751 59494TIP3 OH288544 8.725 5.532 14.614 -0.3282 -0.0038 0.2762 59494TIP3 H188545 8.757 5.492 14.695 -0.7877 0.9513 0.9616 59494TIP3 H288546 8.746 5.625 14.624 -2.0751 0.4366 0.1571 59495TIP3 OH288547 7.712 0.135 11.654 0.4958 -0.4996 0.0350 59495TIP3 H188548 7.753 0.219 11.676 2.2822 -1.1848 -0.5058 59495TIP3 H288549 7.669 0.151 11.570 -1.1423 0.4501 0.9891 59496TIP3 OH288550 6.602 5.437 15.754 -0.1952 0.2755 0.0017 59496TIP3 H188551 6.536 5.506 15.764 0.1495 0.7634 -0.9864 59496TIP3 H288552 6.565 5.377 15.690 -0.2885 -0.2251 0.5140 59497TIP3 OH288553 4.854 3.081 11.752 0.6988 -0.2229 0.4473 59497TIP3 H188554 4.879 3.022 11.681 -0.1597 -0.0334 -0.0250 59497TIP3 H288555 4.885 3.038 11.832 -0.3586 -1.5575 0.1632 59498TIP3 OH288556 7.771 7.629 11.971 0.8596 0.0853 -0.0251 59498TIP3 H188557 7.863 7.640 11.946 0.7626 1.3751 0.1306 59498TIP3 H288558 7.746 7.546 11.931 2.1734 -0.4519 0.1906 59499TIP3 OH288559 3.514 7.684 13.560 -0.4421 0.0468 -0.0911 59499TIP3 H188560 3.519 7.752 13.627 -0.0371 -0.7804 0.7451 59499TIP3 H288561 3.560 7.721 13.484 -0.8803 0.9831 0.0968 59500TIP3 OH288562 7.205 9.157 12.242 -0.2754 0.2488 0.0084 59500TIP3 H188563 7.177 9.243 12.212 -1.2668 -0.1654 -0.2904 59500TIP3 H288564 7.131 9.099 12.222 -0.1724 -0.4127 1.4220 59501TIP3 OH288565 8.849 1.243 13.999 0.3130 0.2717 -0.2213 59501TIP3 H188566 8.910 1.180 14.037 -0.3547 1.1221 2.4604 59501TIP3 H288567 8.772 1.239 14.056 -0.0251 2.9945 -0.3662 59502TIP3 OH288568 7.018 0.742 14.676 -0.8633 0.1487 -0.1665 59502TIP3 H188569 7.067 0.761 14.756 1.1084 -0.1948 -1.2306 59502TIP3 H288570 6.994 0.829 14.642 -1.0855 0.3172 0.4016 59503TIP3 OH288571 8.001 8.999 8.330 -0.4965 -0.2714 -0.7215 59503TIP3 H188572 8.049 8.937 8.275 0.0789 1.9743 -2.9747 59503TIP3 H288573 7.909 8.983 8.309 -0.2638 1.1524 -3.2498 59504TIP3 OH288574 0.162 2.552 10.994 -0.2773 -0.6138 -0.0971 59504TIP3 H188575 0.141 2.537 10.902 0.0489 1.2822 -0.5004 59504TIP3 H288576 0.234 2.491 11.012 0.5922 -0.0346 -1.4813 59505TIP3 OH288577 2.146 1.980 12.528 -0.3960 -0.5653 0.1973 59505TIP3 H188578 2.091 2.044 12.483 0.1152 -0.1476 0.1612 59505TIP3 H288579 2.103 1.966 12.612 0.1385 0.7552 0.7114 59506TIP3 OH288580 4.005 9.453 9.691 0.2959 -0.1499 0.0463 59506TIP3 H188581 4.088 9.430 9.650 0.0905 -0.4587 -0.2026 59506TIP3 H288582 4.030 9.505 9.768 0.7395 -0.5559 0.1877 59507TIP3 OH288583 11.349 2.224 12.481 0.6522 -0.3387 0.2072 59507TIP3 H188584 11.441 2.246 12.466 0.4077 0.5510 -0.0366 59507TIP3 H288585 11.316 2.295 12.536 0.1951 -0.8358 0.5839 59508TIP3 OH288586 3.831 1.570 10.544 0.3133 -0.4128 0.0670 59508TIP3 H188587 3.740 1.555 10.568 0.3577 -1.4029 -0.3541 59508TIP3 H288588 3.828 1.600 10.453 0.3548 0.3309 0.3086 59509TIP3 OH288589 5.160 10.924 12.808 0.1179 0.0463 -0.1340 59509TIP3 H188590 5.197 10.986 12.870 -0.6936 0.0525 0.3554 59509TIP3 H288591 5.215 10.845 12.818 2.3504 1.2234 -2.0959 59510TIP3 OH288592 3.617 7.053 9.411 0.2516 0.6550 -0.0360 59510TIP3 H188593 3.601 6.990 9.341 0.6661 0.2125 0.2586 59510TIP3 H288594 3.705 7.087 9.393 1.0540 -0.6652 1.1532 59511TIP3 OH288595 10.782 3.250 14.673 0.1622 0.7134 -0.0247 59511TIP3 H188596 10.742 3.175 14.718 -0.3204 0.4025 -0.9307 59511TIP3 H288597 10.719 3.272 14.604 1.6456 0.0523 -1.6638 59512TIP3 OH288598 4.191 2.814 10.124 0.2439 -0.2508 -0.0674 59512TIP3 H188599 4.149 2.895 10.152 0.5640 -0.7264 1.9537 59512TIP3 H288600 4.249 2.840 10.052 -1.8257 0.7769 -1.4842 59513TIP3 OH288601 1.473 1.402 11.881 -0.2381 -0.1619 0.4472 59513TIP3 H188602 1.492 1.311 11.905 -1.8727 -0.5353 0.4532 59513TIP3 H288603 1.544 1.426 11.821 -0.0492 -1.6085 0.0430 59514TIP3 OH288604 10.166 3.264 11.744 -0.5168 0.7563 -0.1042 59514TIP3 H188605 10.074 3.236 11.738 0.0856 -1.7119 1.0899 59514TIP3 H288606 10.165 3.333 11.810 -1.5607 1.1589 -0.5025 59515TIP3 OH288607 5.247 4.171 7.874 -0.0077 -0.1671 -0.2458 59515TIP3 H188608 5.178 4.107 7.857 0.8899 -1.2628 0.0989 59515TIP3 H288609 5.259 4.168 7.969 0.6097 -0.0999 -0.3182 59516TIP3 OH288610 9.125 6.933 11.372 -0.1957 -0.7774 0.1474 59516TIP3 H188611 9.145 6.992 11.299 -1.0110 -0.1355 0.4276 59516TIP3 H288612 9.070 6.985 11.430 0.6151 -1.1956 1.3415 59517TIP3 OH288613 3.508 6.530 11.381 0.3574 -0.2828 -0.3134 59517TIP3 H188614 3.445 6.467 11.348 1.0682 -1.9701 1.3377 59517TIP3 H288615 3.455 6.597 11.424 -0.3692 -0.5866 -0.7261 59518TIP3 OH288616 1.514 1.039 12.579 0.5999 -0.1825 0.0230 59518TIP3 H188617 1.466 1.122 12.584 2.5575 1.0084 0.1641 59518TIP3 H288618 1.450 0.976 12.546 -1.7972 0.6551 2.7336 59519TIP3 OH288619 7.078 3.178 12.891 -0.1507 0.0790 -0.4370 59519TIP3 H188620 7.019 3.103 12.898 -2.3389 1.7840 0.4922 59519TIP3 H288621 7.022 3.251 12.866 1.3939 1.9547 1.2497 59520TIP3 OH288622 10.508 4.229 12.170 -0.0451 0.0077 0.1356 59520TIP3 H188623 10.557 4.157 12.209 0.2931 0.8796 1.3599 59520TIP3 H288624 10.489 4.199 12.081 3.1679 -0.1716 -0.6193 59521TIP3 OH288625 10.813 2.794 11.855 0.6214 0.1650 0.1169 59521TIP3 H188626 10.842 2.720 11.908 0.4795 0.9499 1.3243 59521TIP3 H288627 10.810 2.868 11.916 2.0765 1.5018 -1.3058 59522TIP3 OH288628 10.866 8.769 10.579 0.5129 0.6480 -0.5775 59522TIP3 H188629 10.883 8.855 10.540 0.7877 1.5330 1.3756 59522TIP3 H288630 10.771 8.760 10.576 0.4539 1.1884 -0.4760 59523TIP3 OH288631 7.281 5.709 14.438 -0.0257 0.0709 -0.1229 59523TIP3 H188632 7.230 5.785 14.411 -0.4822 0.2583 1.1930 59523TIP3 H288633 7.363 5.746 14.472 -0.3585 0.0127 0.7684 59524TIP3 OH288634 6.139 7.128 8.838 0.0586 -0.1985 0.5217 59524TIP3 H188635 6.217 7.113 8.892 1.4412 2.9498 -0.3423 59524TIP3 H288636 6.106 7.212 8.868 -0.7186 0.3473 -1.6780 59525TIP3 OH288637 4.568 10.347 10.193 0.0329 -0.6837 -0.1629 59525TIP3 H188638 4.570 10.430 10.146 1.3518 -0.6529 -0.0915 59525TIP3 H288639 4.525 10.286 10.132 -3.8220 0.6278 0.9169 59526TIP3 OH288640 10.512 8.355 13.509 -0.0593 -0.1113 0.5145 59526TIP3 H188641 10.536 8.441 13.544 1.0078 -0.3316 0.3578 59526TIP3 H288642 10.593 8.304 13.513 0.0694 -0.2228 -2.0549 59527TIP3 OH288643 8.291 3.547 9.065 -0.5390 0.5193 0.1680 59527TIP3 H188644 8.384 3.569 9.064 -0.2556 -0.5835 0.4444 59527TIP3 H288645 8.250 3.615 9.012 0.7633 -0.4070 -2.2046 59528TIP3 OH288646 2.023 7.574 10.103 0.5065 -1.0763 -0.3665 59528TIP3 H188647 1.947 7.624 10.072 0.9337 -0.8088 -1.0002 59528TIP3 H288648 2.082 7.570 10.028 0.5413 -2.4369 -0.2943 59529TIP3 OH288649 5.312 0.807 12.687 0.3120 0.1009 0.0952 59529TIP3 H188650 5.399 0.846 12.677 -0.1712 1.7146 1.5395 59529TIP3 H288651 5.328 0.722 12.728 1.1903 1.2790 2.4462 59530TIP3 OH288652 6.367 1.487 12.386 -0.1029 -0.0871 0.2113 59530TIP3 H188653 6.373 1.419 12.318 -1.0557 0.3013 -0.2671 59530TIP3 H288654 6.367 1.438 12.468 0.3816 -0.6009 -0.0888 59531TIP3 OH288655 0.923 1.693 11.126 0.0770 -0.2610 -0.8521 59531TIP3 H188656 0.990 1.639 11.168 -0.7345 0.9754 2.2818 59531TIP3 H288657 0.972 1.748 11.064 1.4563 -1.6012 -1.0141 59532TIP3 OH288658 3.069 5.170 13.800 -0.6152 0.2716 0.1472 59532TIP3 H188659 2.994 5.218 13.765 -0.7902 1.6429 2.2109 59532TIP3 H288660 3.136 5.177 13.732 -2.2438 -0.8343 -1.6717 59533TIP3 OH288661 2.399 9.483 14.402 -0.4956 -0.4543 0.6243 59533TIP3 H188662 2.322 9.479 14.345 0.4094 -0.0693 -0.6643 59533TIP3 H288663 2.373 9.543 14.472 -1.5172 -0.6749 0.4550 59534TIP3 OH288664 9.004 9.248 13.029 -0.3855 -0.8325 0.2772 59534TIP3 H188665 9.004 9.219 12.938 -0.9197 -1.7705 0.5652 59534TIP3 H288666 9.045 9.334 13.027 0.5792 -1.2875 -0.7111 59535TIP3 OH288667 3.845 11.549 8.414 -0.1292 0.1150 -0.4056 59535TIP3 H188668 3.787 11.474 8.398 -0.0965 -0.0668 0.2867 59535TIP3 H288669 3.879 11.572 8.327 2.3415 -2.6926 -0.3790 59536TIP3 OH288670 3.376 8.027 13.575 -0.5204 -0.6297 -0.4976 59536TIP3 H188671 3.319 7.950 13.575 0.1245 -1.1684 -2.2146 59536TIP3 H288672 3.456 7.996 13.532 0.0212 0.8178 -0.5563 59537TIP3 OH288673 8.712 2.586 11.343 0.1893 -0.0477 -0.7106 59537TIP3 H188674 8.794 2.545 11.370 0.4503 2.8311 4.0627 59537TIP3 H288675 8.738 2.655 11.283 0.9248 -0.7787 -1.2357 59538TIP3 OH288676 11.290 7.793 7.736 0.2577 0.3069 -0.0567 59538TIP3 H188677 11.384 7.795 7.721 0.5386 1.3412 1.5036 59538TIP3 H288678 11.281 7.780 7.831 -1.1481 0.5214 -0.1313 59539TIP3 OH288679 2.676 0.689 13.543 -0.2629 0.0873 0.0627 59539TIP3 H188680 2.711 0.626 13.480 0.7330 -1.1801 1.7976 59539TIP3 H288681 2.630 0.753 13.489 0.9745 -0.6402 -1.9854 59540TIP3 OH288682 6.548 7.231 13.042 -0.2047 -0.5440 0.2801 59540TIP3 H188683 6.498 7.295 13.094 -0.5275 -0.0669 -0.6012 59540TIP3 H288684 6.518 7.245 12.952 2.4569 0.7028 -0.5133 59541TIP3 OH288685 7.737 8.270 14.598 0.3014 0.4076 -0.0888 59541TIP3 H188686 7.647 8.239 14.606 0.5861 -0.9593 -1.5450 59541TIP3 H288687 7.742 8.309 14.510 1.2642 -0.0494 -0.2561 59542TIP3 OH288688 6.762 11.461 12.454 -0.1538 -0.8627 0.6846 59542TIP3 H188689 6.675 11.473 12.418 -0.0324 1.8251 1.0531 59542TIP3 H288690 6.814 11.425 12.382 -0.7392 0.9939 -0.7377 59543TIP3 OH288691 4.870 5.807 14.201 0.0026 0.1190 0.3792 59543TIP3 H188692 4.791 5.858 14.223 -0.6825 -0.8129 0.1415 59543TIP3 H288693 4.941 5.870 14.208 -0.8821 1.2747 -0.4946 59544TIP3 OH288694 9.244 4.953 13.668 -0.1243 -0.1971 -0.6013 59544TIP3 H188695 9.290 4.884 13.620 1.6245 0.5038 -0.0039 59544TIP3 H288696 9.248 5.029 13.610 0.6205 0.2241 -0.0024 59545TIP3 OH288697 1.007 7.177 11.233 0.5400 -0.9210 -0.0873 59545TIP3 H188698 1.081 7.169 11.294 0.1686 1.3775 0.7408 59545TIP3 H288699 0.966 7.260 11.256 -1.2982 -1.3351 -1.6738 59546TIP3 OH288700 11.473 10.502 10.906 0.3375 -0.0231 0.3131 59546TIP3 H188701 11.567 10.522 10.902 -0.2778 3.6748 0.4970 59546TIP3 H288702 11.453 10.501 10.999 0.0585 -0.0446 0.2528 59547TIP3 OH288703 10.582 10.523 8.016 -0.4899 -0.2158 0.5490 59547TIP3 H188704 10.605 10.495 8.105 2.3283 -1.7418 -0.5144 59547TIP3 H288705 10.577 10.441 7.967 -0.8242 0.6797 -0.9402 59548TIP3 OH288706 1.144 8.113 11.133 0.0691 0.7667 0.3776 59548TIP3 H188707 1.131 8.019 11.122 1.0143 0.7044 -0.4125 59548TIP3 H288708 1.132 8.129 11.226 -2.0889 0.2081 0.2513 59549TIP3 OH288709 5.812 6.151 13.912 0.5551 0.0254 -0.3451 59549TIP3 H188710 5.766 6.128 13.992 -0.0226 -1.8876 -1.1755 59549TIP3 H288711 5.860 6.231 13.934 1.8854 -1.4017 2.4846 59550TIP3 OH288712 10.410 10.838 13.869 0.0231 -0.3471 0.0529 59550TIP3 H188713 10.318 10.850 13.843 0.1903 2.0226 0.3104 59550TIP3 H288714 10.407 10.774 13.939 -1.5829 0.3526 0.6804 59551TIP3 OH288715 1.892 9.603 12.097 0.1082 -0.0754 -0.0433 59551TIP3 H188716 1.891 9.699 12.092 1.5959 -0.0925 -2.0069 59551TIP3 H288717 1.971 9.582 12.146 -0.6292 -0.3378 1.0862 59552TIP3 OH288718 2.643 2.950 10.523 0.0022 -0.0365 0.2455 59552TIP3 H188719 2.627 2.865 10.565 1.8871 -1.4687 -1.7506 59552TIP3 H288720 2.596 2.945 10.440 -2.5156 2.2166 1.3713 59553TIP3 OH288721 10.801 10.727 13.628 -0.2928 -0.0587 0.0849 59553TIP3 H188722 10.730 10.663 13.632 0.3005 -0.7497 -0.1217 59553TIP3 H288723 10.804 10.754 13.536 -1.9046 1.8738 0.5442 59554TIP3 OH288724 4.923 0.930 9.252 0.1588 -0.1448 -0.5042 59554TIP3 H188725 4.977 0.856 9.222 0.3232 -0.4468 0.4936 59554TIP3 H288726 4.879 0.897 9.331 -0.0151 0.7205 -0.2299 59555TIP3 OH288727 11.180 2.148 12.820 -0.2376 0.1995 0.6374 59555TIP3 H188728 11.085 2.137 12.823 -0.6533 2.7559 -0.4018 59555TIP3 H288729 11.199 2.210 12.891 0.9469 -1.5766 1.9529 59556TIP3 OH288730 3.304 1.424 9.224 -0.6235 -0.1888 -0.5293 59556TIP3 H188731 3.245 1.500 9.226 0.5799 0.8583 -1.9444 59556TIP3 H288732 3.345 1.423 9.311 -1.4777 0.0849 -0.1127 59557TIP3 OH288733 2.862 7.178 12.708 0.3067 0.1536 0.4826 59557TIP3 H188734 2.916 7.231 12.649 1.3783 -0.0409 1.2694 59557TIP3 H288735 2.893 7.088 12.694 -2.1989 -0.5103 -1.6223 59558TIP3 OH288736 7.537 5.425 11.041 -0.5245 0.1783 -0.0571 59558TIP3 H188737 7.599 5.404 10.972 -0.3323 -0.1204 0.2044 59558TIP3 H288738 7.557 5.515 11.065 -0.3488 0.1602 -0.1378 59559TIP3 OH288739 6.312 10.121 9.240 0.0002 0.4838 0.2316 59559TIP3 H188740 6.272 10.150 9.322 -0.0876 0.9554 0.0287 59559TIP3 H288741 6.324 10.202 9.190 3.2512 0.6856 1.1459 59560TIP3 OH288742 2.440 2.340 11.677 0.3493 -0.0532 0.4432 59560TIP3 H188743 2.369 2.291 11.718 -1.2022 1.3423 -0.4705 59560TIP3 H288744 2.501 2.357 11.748 -1.6674 1.2701 1.9672 59561TIP3 OH288745 1.843 0.869 9.705 0.2210 0.7814 -0.9055 59561TIP3 H188746 1.913 0.815 9.740 1.4838 1.4054 -2.3323 59561TIP3 H288747 1.779 0.876 9.776 1.3471 -0.2469 0.2458 59562TIP3 OH288748 0.370 4.688 10.500 -0.2158 0.4584 -0.9306 59562TIP3 H188749 0.315 4.617 10.532 1.6188 -0.7539 -0.2798 59562TIP3 H288750 0.384 4.668 10.408 -0.9467 0.8377 -1.1281 59563TIP3 OH288751 4.339 4.527 10.079 0.2576 0.1062 -0.4546 59563TIP3 H188752 4.309 4.441 10.049 -1.1812 0.1365 0.7975 59563TIP3 H288753 4.353 4.577 9.999 -1.0001 -0.6141 -1.1573 59564TIP3 OH288754 2.022 7.201 9.250 -0.2478 0.2462 -0.4549 59564TIP3 H188755 1.966 7.247 9.312 0.3456 1.9790 -1.1381 59564TIP3 H288756 1.964 7.175 9.179 -1.0133 -2.1038 0.9059 59565TIP3 OH288757 7.694 5.640 6.050 0.5098 -0.3100 -0.0204 59565TIP3 H188758 7.691 5.644 6.145 1.2783 -0.9928 0.0438 59565TIP3 H288759 7.634 5.569 6.027 -2.9961 2.4425 -0.3594 59566TIP3 OH288760 6.220 2.790 9.956 0.4052 0.2301 0.1545 59566TIP3 H188761 6.256 2.873 9.988 0.2285 1.6180 -2.9267 59566TIP3 H288762 6.135 2.812 9.920 -0.9009 -1.8789 1.6794 59567TIP3 OH288763 3.530 4.182 14.729 -0.0050 0.0335 -0.1491 59567TIP3 H188764 3.609 4.157 14.680 -0.2079 -2.6463 0.7523 59567TIP3 H288765 3.555 4.263 14.773 1.6024 0.2607 -1.3704 59568TIP3 OH288766 2.201 7.225 10.358 -0.6150 0.2501 0.2159 59568TIP3 H188767 2.215 7.131 10.344 -1.2565 0.0785 0.6623 59568TIP3 H288768 2.288 7.263 10.356 -0.4331 -0.1831 -1.1755 59569TIP3 OH288769 4.653 10.737 12.869 -0.5571 0.4593 -0.5478 59569TIP3 H188770 4.634 10.826 12.843 2.4545 1.1946 -0.6342 59569TIP3 H288771 4.676 10.692 12.788 0.3335 0.3244 -0.2348 59570TIP3 OH288772 5.685 0.900 11.419 -0.4546 -0.1657 0.1278 59570TIP3 H188773 5.594 0.870 11.412 -0.4802 -0.0653 0.0312 59570TIP3 H288774 5.737 0.820 11.411 -0.4347 -0.0008 -2.1118 59571TIP3 OH288775 8.410 4.869 12.066 0.5369 0.0147 0.2515 59571TIP3 H188776 8.480 4.928 12.038 0.6085 0.2657 0.9310 59571TIP3 H288777 8.381 4.826 11.986 -0.0055 1.5110 -0.4006 59572TIP3 OH288778 8.334 1.515 14.489 -0.2402 -0.3849 0.1719 59572TIP3 H188779 8.272 1.471 14.431 -0.3404 -0.1209 0.0730 59572TIP3 H288780 8.304 1.606 14.491 0.1136 -0.2660 0.1630 59573TIP3 OH288781 9.296 9.650 11.511 0.0790 -0.3092 0.4465 59573TIP3 H188782 9.241 9.684 11.583 -1.0965 -1.4125 0.0956 59573TIP3 H288783 9.313 9.727 11.456 -1.1217 0.0666 0.5689 59574TIP3 OH288784 0.406 2.253 12.795 0.2720 0.1131 -0.2324 59574TIP3 H188785 0.435 2.163 12.807 -0.8995 -0.7086 -2.9521 59574TIP3 H288786 0.330 2.262 12.853 2.0672 0.3760 2.2676 59575TIP3 OH288787 9.745 9.649 8.676 -0.0045 0.1113 -0.1866 59575TIP3 H188788 9.773 9.729 8.631 0.3815 -0.2799 -0.6533 59575TIP3 H288789 9.760 9.579 8.612 -1.2356 -0.2231 -0.1252 59576TIP3 OH288790 3.573 4.228 9.900 0.0261 -0.1518 -0.3518 59576TIP3 H188791 3.505 4.276 9.948 0.7662 0.6291 -0.0640 59576TIP3 H288792 3.629 4.296 9.864 0.9031 -0.7962 -0.2270 59577TIP3 OH288793 0.777 6.384 12.206 0.3121 0.2086 0.0968 59577TIP3 H188794 0.708 6.404 12.269 -0.0944 -0.9370 0.0497 59577TIP3 H288795 0.801 6.293 12.225 0.4053 -0.0514 -1.1773 59578TIP3 OH288796 1.184 3.343 10.500 -0.4384 0.3773 0.6556 59578TIP3 H188797 1.153 3.323 10.588 -0.9679 0.9492 0.6015 59578TIP3 H288798 1.113 3.393 10.460 -1.3977 -2.0968 -1.0150 59579TIP3 OH288799 2.262 4.655 11.751 0.1556 -0.1703 0.0030 59579TIP3 H188800 2.321 4.601 11.699 1.3867 0.8489 0.2930 59579TIP3 H288801 2.317 4.688 11.823 -0.9509 0.2474 0.6770 59580TIP3 OH288802 6.042 9.481 12.597 0.3431 0.5366 0.1855 59580TIP3 H188803 6.113 9.425 12.629 0.2775 -0.8491 -1.8861 59580TIP3 H288804 6.084 9.565 12.580 0.6311 0.9244 2.5239 59581TIP3 OH288805 0.888 2.930 12.498 -0.0502 0.4296 0.1281 59581TIP3 H188806 0.890 2.844 12.541 0.8538 -0.3281 -1.3408 59581TIP3 H288807 0.953 2.982 12.546 0.3320 -0.1313 0.2391 59582TIP3 OH288808 3.533 2.955 10.886 -0.1880 -0.0877 -0.8961 59582TIP3 H188809 3.556 2.965 10.978 0.1499 -0.0690 -0.9815 59582TIP3 H288810 3.508 3.043 10.858 1.9759 0.3925 -1.4319 59583TIP3 OH288811 4.285 0.499 9.571 0.4868 -0.1322 -0.3604 59583TIP3 H188812 4.344 0.489 9.496 -0.0683 -0.1868 -0.7922 59583TIP3 H288813 4.334 0.555 9.632 0.4579 0.9401 -1.2914 59584TIP3 OH288814 2.667 7.882 10.089 0.1705 -0.4750 0.0453 59584TIP3 H188815 2.582 7.839 10.082 -0.4116 0.6313 0.0804 59584TIP3 H288816 2.721 7.840 10.023 -0.4828 -1.0154 -0.1582 59585TIP3 OH288817 9.829 1.032 13.995 0.2299 -0.0652 -0.0541 59585TIP3 H188818 9.774 0.958 13.969 -0.3518 0.2010 0.4094 59585TIP3 H288819 9.906 0.992 14.036 -0.1113 -0.4128 0.2522 59586TIP3 OH288820 0.662 5.236 12.215 0.8039 -0.6213 0.3677 59586TIP3 H188821 0.719 5.309 12.191 0.1231 0.1529 1.0432 59586TIP3 H288822 0.720 5.174 12.260 1.0619 0.3105 1.3575 59587TIP3 OH288823 8.791 8.158 11.835 0.0337 0.0186 0.2024 59587TIP3 H188824 8.776 8.191 11.746 1.9536 0.2837 -0.0551 59587TIP3 H288825 8.722 8.092 11.847 -0.0137 -0.3309 -1.6403 59588TIP3 OH288826 1.162 5.225 11.416 -0.1485 -0.2650 0.4767 59588TIP3 H188827 1.070 5.247 11.430 0.3893 1.0997 2.3540 59588TIP3 H288828 1.163 5.130 11.402 -1.7915 -0.3762 0.9619 59589TIP3 OH288829 6.250 2.293 13.194 0.6172 -0.8553 -0.5401 59589TIP3 H188830 6.243 2.234 13.118 -1.8995 -1.5821 0.1655 59589TIP3 H288831 6.319 2.254 13.247 0.7530 -1.7258 -1.3183 59590TIP3 OH288832 2.567 8.348 9.438 -0.0403 0.5126 0.2430 59590TIP3 H188833 2.528 8.344 9.350 -2.1343 2.7917 0.9561 59590TIP3 H288834 2.615 8.430 9.439 1.1737 -0.1813 0.8187 59591TIP3 OH288835 0.190 9.351 13.668 0.0688 0.1224 -0.0505 59591TIP3 H188836 0.198 9.429 13.614 -0.0494 0.1370 -0.0473 59591TIP3 H288837 0.237 9.283 13.620 -1.8640 -0.4401 -1.2798 59592TIP3 OH288838 1.740 2.459 11.414 0.1718 0.3484 -0.3989 59592TIP3 H188839 1.740 2.365 11.431 -1.9061 0.5665 1.1828 59592TIP3 H288840 1.758 2.466 11.320 2.5463 -1.4655 -0.1731 59593TIP3 OH288841 0.443 1.005 8.699 -0.1118 0.4259 0.1527 59593TIP3 H188842 0.433 0.950 8.777 0.2186 -0.3545 -0.3357 59593TIP3 H288843 0.431 0.944 8.626 1.1661 0.8145 -0.4139 59594TIP3 OH288844 8.195 6.339 8.523 -1.0428 -0.1721 0.0956 59594TIP3 H188845 8.198 6.357 8.617 -1.7749 0.9671 -0.0713 59594TIP3 H288846 8.284 6.316 8.500 -0.5687 0.8308 0.8406 59595TIP3 OH288847 5.441 3.389 14.833 0.7870 0.2157 0.1982 59595TIP3 H188848 5.480 3.303 14.824 -0.2979 -0.4646 1.6813 59595TIP3 H288849 5.516 3.450 14.830 1.4804 -0.6695 -1.7343 59596TIP3 OH288850 2.070 11.199 14.282 0.3881 0.2290 0.1501 59596TIP3 H188851 2.151 11.213 14.234 1.3260 -0.6591 1.3958 59596TIP3 H288852 2.015 11.148 14.223 0.3200 1.6329 -1.0732 59597TIP3 OH288853 5.241 1.959 11.021 -0.3398 0.5259 -0.4633 59597TIP3 H188854 5.233 1.978 11.114 -1.0051 0.7133 -0.5554 59597TIP3 H288855 5.334 1.970 11.002 -0.1347 0.1278 0.2543 59598TIP3 OH288856 6.149 11.561 13.257 -0.0579 -0.2895 -0.0498 59598TIP3 H188857 6.074 11.540 13.201 0.5058 -0.5813 -0.7015 59598TIP3 H288858 6.211 11.604 13.198 0.0818 0.4154 0.5967 59599TIP3 OH288859 11.522 10.359 14.372 0.2594 0.2359 0.0419 59599TIP3 H188860 11.617 10.355 14.363 0.3540 -1.4620 1.1901 59599TIP3 H288861 11.496 10.267 14.384 -1.3803 0.7921 1.0357 59600TIP3 OH288862 0.219 9.049 9.219 -0.9449 0.0613 -0.1831 59600TIP3 H188863 0.247 9.004 9.140 -2.3648 -0.5573 -0.3637 59600TIP3 H288864 0.126 9.065 9.206 -0.7803 1.7928 0.4971 59601TIP3 OH288865 0.267 3.829 9.601 0.0009 -0.3973 0.5992 59601TIP3 H188866 0.291 3.860 9.688 -0.7034 2.1333 -0.0399 59601TIP3 H288867 0.347 3.837 9.549 -0.4640 1.7526 0.1187 59602TIP3 OH288868 3.877 5.201 13.210 -0.6923 0.4549 -0.6157 59602TIP3 H188869 3.949 5.171 13.266 -2.1051 0.5430 1.3746 59602TIP3 H288870 3.841 5.121 13.172 -0.4115 0.2675 -0.4879 59603TIP3 OH288871 1.277 6.887 11.706 0.3002 0.9338 -0.3881 59603TIP3 H188872 1.289 6.819 11.641 -1.7223 -0.0326 0.1505 59603TIP3 H288873 1.348 6.874 11.769 -0.2923 -1.0216 -0.0501 59604TIP3 OH288874 9.133 10.765 9.771 -0.3549 0.5175 -0.0495 59604TIP3 H188875 9.117 10.839 9.713 -1.4328 0.9942 0.8247 59604TIP3 H288876 9.107 10.796 9.858 0.3989 -0.4641 0.5543 59605TIP3 OH288877 3.293 3.543 12.070 -0.2921 0.3241 -0.7329 59605TIP3 H188878 3.340 3.463 12.048 -0.1031 0.1262 0.3452 59605TIP3 H288879 3.245 3.565 11.990 0.0236 -0.6012 -1.1937 59606TIP3 OH288880 9.578 7.411 13.035 0.0795 -0.3600 0.4295 59606TIP3 H188881 9.601 7.498 13.069 0.8733 -0.6695 0.7155 59606TIP3 H288882 9.658 7.359 13.047 0.3509 -0.5465 -1.7434 59607TIP3 OH288883 1.849 11.525 11.098 -0.3125 -0.2613 -0.1292 59607TIP3 H188884 1.859 11.549 11.006 1.2696 0.0076 0.0749 59607TIP3 H288885 1.909 11.450 11.109 -0.5904 -0.3780 0.6406 59608TIP3 OH288886 0.927 1.644 8.373 -0.1266 0.7003 0.3257 59608TIP3 H188887 0.977 1.712 8.419 -0.5125 0.8895 0.4768 59608TIP3 H288888 0.915 1.575 8.438 0.5815 0.3190 0.0614 59609TIP3 OH288889 11.493 2.008 15.320 -0.3868 0.0255 -0.0420 59609TIP3 H188890 11.563 1.963 15.368 -0.3487 0.0510 -0.0744 59609TIP3 H288891 11.440 1.938 15.282 -1.7132 -0.0706 1.8462 59610TIP3 OH288892 2.010 10.657 13.713 -0.3023 0.0515 -0.4785 59610TIP3 H188893 2.048 10.571 13.730 0.8531 0.7357 0.5093 59610TIP3 H288894 2.071 10.719 13.752 -1.1797 1.3274 -1.0608 59611TIP3 OH288895 0.823 7.218 10.918 0.1199 0.6163 0.3940 59611TIP3 H188896 0.876 7.215 10.998 -0.0106 0.9406 0.4986 59611TIP3 H288897 0.773 7.299 10.927 -1.4002 -0.3262 0.9517 59612TIP3 OH288898 3.151 10.042 13.790 0.1716 -0.1359 -0.6731 59612TIP3 H188899 3.214 9.974 13.813 -0.6127 -1.4975 -2.3054 59612TIP3 H288900 3.187 10.083 13.711 -0.1213 0.2994 -0.5871 59613TIP3 OH288901 10.814 5.571 11.442 0.1378 -0.5331 -0.3279 59613TIP3 H188902 10.775 5.529 11.365 1.6687 0.0841 -1.4923 59613TIP3 H288903 10.782 5.520 11.516 -0.5793 -1.7695 -1.4496 59614TIP3 OH288904 0.600 9.304 12.621 0.4368 -0.5245 -0.5588 59614TIP3 H188905 0.631 9.334 12.707 0.9829 -1.0063 -0.5790 59614TIP3 H288906 0.517 9.260 12.640 -0.9586 1.8814 -0.6680 59615TIP3 OH288907 10.328 6.261 8.395 0.2655 -0.1930 0.4317 59615TIP3 H188908 10.260 6.288 8.457 -0.9697 1.8843 -1.6421 59615TIP3 H288909 10.385 6.337 8.387 0.9307 -0.7496 -0.2948 59616TIP3 OH288910 7.933 2.467 13.136 0.4002 -0.6392 0.0819 59616TIP3 H188911 7.919 2.535 13.070 2.4264 -0.2870 -0.0525 59616TIP3 H288912 7.942 2.515 13.218 0.6594 -0.8298 0.1669 59617TIP3 OH288913 3.577 4.213 13.228 0.0058 -0.1556 0.4329 59617TIP3 H188914 3.567 4.305 13.254 -3.5580 -0.7945 1.9906 59617TIP3 H288915 3.510 4.199 13.162 0.2116 -1.7165 0.5139 59618TIP3 OH288916 4.339 1.241 11.043 -0.0649 -0.8412 0.0602 59618TIP3 H188917 4.291 1.197 11.113 -1.8752 1.2426 0.2452 59618TIP3 H288918 4.290 1.322 11.027 2.3055 0.4838 -1.1425 59619TIP3 OH288919 1.206 2.597 9.751 -0.0110 0.1645 -0.7425 59619TIP3 H188920 1.202 2.517 9.699 2.0980 0.1727 -1.0026 59619TIP3 H288921 1.266 2.654 9.704 0.5430 0.8870 0.7566 59620TIP3 OH288922 2.828 6.810 14.026 -0.0073 0.1398 -0.3256 59620TIP3 H188923 2.865 6.740 14.079 0.5627 0.9192 0.3203 59620TIP3 H288924 2.881 6.887 14.046 0.8996 0.2625 -2.7753 59621TIP3 OH288925 9.967 4.853 8.222 0.8911 0.2122 -0.9155 59621TIP3 H188926 9.904 4.837 8.292 -0.3014 0.4099 -1.9014 59621TIP3 H288927 10.048 4.814 8.253 -0.3943 -2.5027 -0.7435 59622TIP3 OH288928 6.111 6.287 11.240 -0.0027 0.6744 -0.4831 59622TIP3 H188929 6.146 6.267 11.327 -1.8671 0.8995 0.3810 59622TIP3 H288930 6.137 6.377 11.224 0.3410 0.6373 -0.1559 59623TIP3 OH288931 6.239 1.330 9.692 -0.6379 -0.5375 -0.8780 59623TIP3 H188932 6.323 1.375 9.702 -0.4792 -0.6951 -1.4751 59623TIP3 H288933 6.209 1.315 9.781 -0.2374 -0.0935 -0.6643 59624TIP3 OH288934 0.519 6.739 10.649 0.0382 -0.2392 0.1298 59624TIP3 H188935 0.514 6.829 10.619 -1.9250 0.0616 1.1878 59624TIP3 H288936 0.582 6.740 10.721 2.0701 -0.2880 -1.5624 59625TIP3 OH288937 10.741 5.028 12.727 -0.5078 0.6582 0.0271 59625TIP3 H188938 10.702 5.073 12.652 1.7689 1.3979 -0.8014 59625TIP3 H288939 10.758 4.939 12.694 -0.1502 0.7770 -0.1137 59626TIP3 OH288940 5.838 3.989 8.528 0.0536 -1.0984 0.9706 59626TIP3 H188941 5.785 3.968 8.605 -0.0793 -0.4587 1.0551 59626TIP3 H288942 5.802 3.932 8.459 -0.5943 -0.8421 1.0880 59627TIP3 OH288943 5.187 5.481 10.710 0.5303 -0.0720 -0.1759 59627TIP3 H188944 5.118 5.527 10.758 -0.0500 -0.9431 -0.1618 59627TIP3 H288945 5.217 5.544 10.645 -0.5050 0.2037 -0.4025 59628TIP3 OH288946 8.577 2.350 13.266 -0.4506 -0.3597 -0.3243 59628TIP3 H188947 8.515 2.395 13.208 -0.6778 -1.5620 -1.0297 59628TIP3 H288948 8.579 2.405 13.345 -5.0191 -1.9666 1.2005 59629TIP3 OH288949 7.254 9.304 13.181 0.5378 -0.3578 -0.1558 59629TIP3 H188950 7.333 9.315 13.128 0.8224 -0.9735 0.1333 59629TIP3 H288951 7.281 9.330 13.269 -0.0712 1.1711 -0.3910 59630TIP3 OH288952 6.280 10.986 10.595 -0.1476 -0.3546 0.0550 59630TIP3 H188953 6.369 10.991 10.631 -0.3185 -0.3187 0.4735 59630TIP3 H288954 6.246 11.075 10.603 -0.6696 -0.6295 1.0546 59631TIP3 OH288955 7.175 3.348 13.137 0.1755 -0.3818 0.8233 59631TIP3 H188956 7.125 3.419 13.097 -0.3567 -1.2192 -0.0554 59631TIP3 H288957 7.217 3.388 13.213 0.4591 1.0508 -0.0344 59632TIP3 OH288958 4.436 9.609 12.059 0.4477 -0.5067 0.0934 59632TIP3 H188959 4.413 9.548 12.129 -0.2535 -3.0279 -2.1936 59632TIP3 H288960 4.528 9.592 12.041 0.4378 -0.3746 -0.0853 59633TIP3 OH288961 1.477 8.873 13.975 -0.4932 0.3569 0.1409 59633TIP3 H188962 1.510 8.945 14.028 -2.0143 0.6064 0.8047 59633TIP3 H288963 1.399 8.842 14.022 1.4021 -3.3284 1.2346 59634TIP3 OH288964 1.924 6.524 12.000 0.5127 0.8667 -0.6369 59634TIP3 H188965 2.007 6.531 11.952 2.1138 -0.5087 1.7445 59634TIP3 H288966 1.916 6.608 12.045 0.4338 1.1221 -1.1161 59635TIP3 OH288967 7.647 2.532 13.903 0.1410 0.2584 -0.0803 59635TIP3 H188968 7.609 2.453 13.863 -1.3226 0.4978 0.7481 59635TIP3 H288969 7.580 2.599 13.890 1.2863 1.3389 -0.6014 59636TIP3 OH288970 10.476 3.345 14.580 -0.8899 0.1695 0.3574 59636TIP3 H188971 10.517 3.409 14.638 0.2883 0.2999 -0.5767 59636TIP3 H288972 10.387 3.378 14.568 0.4611 3.4133 -2.4603 59637TIP3 OH288973 1.404 8.071 11.388 -0.0947 -0.0491 -0.4060 59637TIP3 H188974 1.425 8.155 11.428 1.9359 -0.3326 -0.7728 59637TIP3 H288975 1.314 8.053 11.416 0.4872 0.7645 2.2312 59638TIP3 OH288976 7.436 4.006 14.303 0.2754 -1.0520 -0.2094 59638TIP3 H188977 7.421 4.086 14.252 1.2242 0.9335 2.3779 59638TIP3 H288978 7.352 3.960 14.302 0.1518 -0.9526 -3.1206 59639TIP3 OH288979 8.267 5.894 12.484 -0.2180 0.0483 -0.0533 59639TIP3 H188980 8.315 5.970 12.452 0.3426 -0.0585 0.5153 59639TIP3 H288981 8.334 5.838 12.524 -0.8279 -0.0447 0.8646 59640TIP3 OH288982 5.924 11.424 8.264 0.1889 0.7031 0.0872 59640TIP3 H188983 5.834 11.400 8.240 0.1617 0.8904 0.0080 59640TIP3 H288984 5.978 11.359 8.219 0.0364 -0.0676 0.9762 59641TIP3 OH288985 5.339 2.962 13.341 0.0428 -0.2455 -0.1284 59641TIP3 H188986 5.332 2.868 13.324 -0.1605 -0.6463 1.9484 59641TIP3 H288987 5.351 3.001 13.254 0.3986 -2.1996 -1.0120 59642TIP3 OH288988 10.072 0.144 9.553 1.0611 0.7209 0.3522 59642TIP3 H188989 10.161 0.162 9.523 1.3756 -0.4201 0.5245 59642TIP3 H288990 10.076 0.153 9.648 0.9829 0.7007 0.3583 59643TIP3 OH288991 10.209 7.455 11.820 -0.4464 -0.2281 0.5238 59643TIP3 H188992 10.230 7.397 11.747 -2.1197 0.6898 -0.7587 59643TIP3 H288993 10.132 7.503 11.791 -0.3062 1.2068 2.3432 59644TIP3 OH288994 10.102 5.489 10.196 0.0268 0.2599 -0.3462 59644TIP3 H188995 10.150 5.407 10.183 0.1049 0.0969 0.8785 59644TIP3 H288996 10.165 5.557 10.171 -0.8734 -0.0332 -4.0076 59645TIP3 OH288997 8.497 1.952 9.100 -0.0212 1.0043 -0.1344 59645TIP3 H188998 8.566 1.999 9.053 0.8243 0.8280 0.9025 59645TIP3 H288999 8.507 1.980 9.191 0.5368 -1.2014 0.5246 59646TIP3 OH289000 8.934 11.079 11.920 0.6056 0.4841 0.3932 59646TIP3 H189001 8.981 11.005 11.957 1.2426 0.8506 0.3508 59646TIP3 H289002 8.930 11.061 11.826 -1.3336 -0.6206 0.6594 59647TIP3 OH289003 8.408 10.686 15.048 0.1554 -0.4573 -0.3569 59647TIP3 H189004 8.473 10.738 15.095 -1.3401 3.2740 -2.0480 59647TIP3 H289005 8.323 10.721 15.077 -0.9671 -1.8744 -1.7359 59648TIP3 OH289006 2.157 4.952 10.859 0.0776 0.0162 -0.0308 59648TIP3 H189007 2.095 4.899 10.910 0.9112 -0.2657 0.7410 59648TIP3 H289008 2.219 4.888 10.824 1.3456 0.4813 1.2641 59649TIP3 OH289009 9.010 10.316 14.199 0.0960 -0.3758 -0.1810 59649TIP3 H189010 9.088 10.371 14.209 -0.3879 0.6716 -1.8726 59649TIP3 H289011 8.982 10.298 14.289 -0.0119 2.5651 0.4628 59650TIP3 OH289012 6.375 6.631 10.637 0.2287 1.2063 0.1605 59650TIP3 H189013 6.404 6.553 10.591 0.0510 -0.9925 3.3904 59650TIP3 H289014 6.456 6.674 10.666 0.3162 1.9610 -1.1353 59651TIP3 OH289015 5.284 2.140 8.304 -0.0127 -0.9040 0.0401 59651TIP3 H189016 5.225 2.204 8.345 -0.0506 -1.4793 0.9263 59651TIP3 H289017 5.305 2.177 8.219 1.7222 1.3770 1.3448 59652TIP3 OH289018 10.872 8.695 12.866 -0.3475 0.1216 -0.2665 59652TIP3 H189019 10.827 8.717 12.948 -0.7486 -0.8204 -0.2153 59652TIP3 H289020 10.877 8.599 12.868 0.9476 0.1748 -0.6584 59653TIP3 OH289021 0.628 8.300 10.215 -0.0831 -0.1412 0.1171 59653TIP3 H189022 0.592 8.284 10.128 1.2870 -0.1542 -0.4604 59653TIP3 H289023 0.599 8.389 10.237 -1.2378 -0.4835 0.0841 59654TIP3 OH289024 11.028 0.967 9.288 -0.2493 0.3320 0.0927 59654TIP3 H189025 11.096 1.020 9.246 0.4927 -2.0799 -2.0199 59654TIP3 H289026 11.075 0.891 9.322 -1.7992 -1.2801 -1.1856 59655TIP3 OH289027 9.960 9.320 12.920 0.1400 -0.1948 0.5009 59655TIP3 H189028 9.993 9.321 12.830 1.1120 -0.5285 0.8424 59655TIP3 H289029 9.914 9.403 12.929 -0.8521 -0.5887 -0.6196 59656TIP3 OH289030 0.056 7.459 13.156 -0.2077 -0.1823 -0.3308 59656TIP3 H189031 0.059 7.452 13.251 0.5685 0.9551 -0.2647 59656TIP3 H289032 0.147 7.473 13.129 -0.4798 -0.0048 -1.2016 59657TIP3 OH289033 0.221 6.295 13.500 0.2681 -0.0104 -0.0958 59657TIP3 H189034 0.232 6.390 13.501 1.7171 -0.1575 -0.0670 59657TIP3 H289035 0.161 6.277 13.572 -0.9317 0.9565 -0.7918 59658TIP3 OH289036 8.396 9.240 9.696 0.1257 0.0144 0.1890 59658TIP3 H189037 8.415 9.274 9.608 2.1499 1.0643 0.9754 59658TIP3 H289038 8.431 9.151 9.695 -1.3172 -0.5794 -0.5305 59659TIP3 OH289039 6.077 8.345 9.327 0.1783 -0.1977 0.7086 59659TIP3 H189040 6.151 8.307 9.279 0.8997 1.4745 0.4459 59659TIP3 H289041 6.069 8.291 9.406 1.1231 -0.9165 0.3292 59660TIP3 OH289042 7.098 3.894 11.060 -0.2466 0.9295 -0.0968 59660TIP3 H189043 7.083 3.959 11.129 0.4941 2.1879 -1.0748 59660TIP3 H289044 7.027 3.909 10.997 -2.2539 -1.6799 1.3468 59661TIP3 OH289045 9.176 11.038 12.829 -0.1440 0.0302 -0.2542 59661TIP3 H189046 9.244 11.102 12.806 -2.0797 2.2831 -0.1079 59661TIP3 H289047 9.150 11.061 12.918 0.5132 -2.3588 0.6276 59662TIP3 OH289048 7.534 10.281 9.178 0.1958 0.7534 0.0033 59662TIP3 H189049 7.542 10.248 9.088 -0.5206 -0.0841 0.2349 59662TIP3 H289050 7.529 10.202 9.232 -2.3136 1.1844 0.5099 59663TIP3 OH289051 0.928 5.507 12.473 0.2907 0.3524 -0.5780 59663TIP3 H189052 0.987 5.576 12.442 0.0869 0.5861 -0.4475 59663TIP3 H289053 0.842 5.550 12.479 0.1349 0.0510 -0.6298 59664TIP3 OH289054 4.046 9.657 10.551 -0.2911 0.4701 0.6126 59664TIP3 H189055 4.072 9.581 10.604 -0.2200 1.2869 1.7778 59664TIP3 H289056 4.024 9.620 10.466 0.7795 -0.7352 0.8302 59665TIP3 OH289057 0.808 6.265 10.624 0.0605 0.2704 -0.5494 59665TIP3 H189058 0.855 6.339 10.663 -0.0391 -0.1314 0.3533 59665TIP3 H289059 0.747 6.306 10.563 -1.3764 1.0977 1.3602 59666TIP3 OH289060 4.227 0.099 9.367 0.4629 0.7945 -0.1402 59666TIP3 H189061 4.135 0.128 9.363 -0.0247 -0.3167 1.8760 59666TIP3 H289062 4.232 0.028 9.303 -0.1627 0.6211 0.0011 59667TIP3 OH289063 5.425 3.423 13.617 0.1843 -0.4488 -0.8168 59667TIP3 H189064 5.368 3.375 13.677 1.1323 -0.7790 -0.1512 59667TIP3 H289065 5.455 3.499 13.667 1.1264 -0.8196 -0.7958 59668TIP3 OH289066 3.639 7.983 12.273 -0.4524 -0.7977 -0.0307 59668TIP3 H189067 3.603 8.026 12.196 0.9401 0.9454 0.2288 59668TIP3 H289068 3.590 8.022 12.346 0.3352 -0.1297 0.1555 59669TIP3 OH289069 11.087 4.239 12.683 -0.5734 0.0869 0.4086 59669TIP3 H189070 11.164 4.230 12.739 -1.3450 0.3873 1.5435 59669TIP3 H289071 11.039 4.157 12.695 -0.6684 0.0861 0.0525 59670TIP3 OH289072 0.149 3.187 11.498 0.8376 0.6384 0.0590 59670TIP3 H189073 0.080 3.227 11.551 2.3568 1.8886 1.1828 59670TIP3 H289074 0.133 3.221 11.410 -0.4052 0.3117 0.1356 59671TIP3 OH289075 3.502 1.030 10.441 -0.5524 -0.1253 0.0249 59671TIP3 H189076 3.408 1.025 10.455 -0.4901 -1.7836 -0.0028 59671TIP3 H289077 3.525 1.120 10.466 -2.0382 0.1367 0.5460 59672TIP3 OH289078 3.345 6.205 14.724 0.1756 0.1006 0.4741 59672TIP3 H189079 3.262 6.187 14.768 -0.3977 -0.8403 -0.9246 59672TIP3 H289080 3.338 6.161 14.640 0.5897 3.0460 -1.2700 59673TIP3 OH289081 4.232 7.328 11.595 -0.0404 0.1766 -0.1454 59673TIP3 H189082 4.216 7.341 11.688 0.2554 0.5926 -0.1457 59673TIP3 H289083 4.181 7.397 11.552 -0.4419 -0.2230 -0.3129 59674TIP3 OH289084 8.504 4.986 14.365 0.6346 -0.5737 0.0416 59674TIP3 H189085 8.568 4.915 14.373 -0.1672 -1.3418 -0.1714 59674TIP3 H289086 8.556 5.062 14.338 1.4924 -1.1136 0.1285 59675TIP3 OH289087 4.493 1.302 13.121 -0.1864 -0.9605 0.1184 59675TIP3 H189088 4.478 1.320 13.214 0.2255 2.5059 -0.3365 59675TIP3 H289089 4.554 1.228 13.120 1.4412 0.1809 2.7356 59676TIP3 OH289090 3.074 0.888 12.445 -0.0766 -0.2118 -0.4486 59676TIP3 H189091 3.121 0.970 12.462 -0.4158 -0.5450 2.8827 59676TIP3 H289092 2.982 0.910 12.453 -0.1485 -1.0094 1.4345 59677TIP3 OH289093 0.303 11.161 7.999 0.6253 -0.4188 -0.1667 59677TIP3 H189094 0.246 11.172 7.923 -0.1324 2.7086 0.7134 59677TIP3 H289095 0.245 11.129 8.068 0.4899 0.3092 0.0595 59678TIP3 OH289096 9.757 5.121 14.357 0.3990 0.1425 -0.2532 59678TIP3 H189097 9.807 5.077 14.425 -0.1006 0.1495 0.1205 59678TIP3 H289098 9.761 5.061 14.282 -1.3824 -1.2108 0.6504 59679TIP3 OH289099 2.599 4.307 12.642 0.2740 -0.3671 0.4677 59679TIP3 H189100 2.561 4.250 12.575 -2.2558 1.4310 0.2391 59679TIP3 H289101 2.615 4.390 12.596 -0.3268 0.4949 1.7702 59680TIP3 OH289102 8.194 1.324 8.782 0.8308 -0.9604 0.2673 59680TIP3 H189103 8.248 1.389 8.828 2.2888 -2.6750 1.1363 59680TIP3 H289104 8.104 1.348 8.802 1.2617 1.3915 -0.3386 59681TIP3 OH289105 7.751 10.708 11.780 -0.3798 0.4877 0.4094 59681TIP3 H189106 7.718 10.621 11.804 -1.3029 0.0316 -2.1595 59681TIP3 H289107 7.789 10.695 11.693 -0.1587 2.5889 0.1557 59682TIP3 OH289108 4.176 7.363 13.596 -0.3626 -0.2994 -0.4041 59682TIP3 H189109 4.114 7.432 13.621 0.4367 0.4194 -0.3453 59682TIP3 H289110 4.160 7.351 13.502 1.1112 1.7181 -0.9818 59683TIP3 OH289111 5.255 7.607 13.479 0.4536 -0.0292 -0.1567 59683TIP3 H189112 5.332 7.555 13.504 0.9303 -0.3246 -2.0756 59683TIP3 H289113 5.229 7.572 13.394 -2.5731 -0.7529 0.9216 59684TIP3 OH289114 5.423 7.615 12.560 0.0801 0.3698 -0.2967 59684TIP3 H189115 5.488 7.558 12.518 0.0310 0.4108 -0.4305 59684TIP3 H289116 5.455 7.703 12.544 0.2157 0.3750 0.0105 59685TIP3 OH289117 2.246 1.519 9.071 -0.5027 -0.2265 0.1552 59685TIP3 H189118 2.304 1.503 9.145 -1.9328 -3.2066 0.7945 59685TIP3 H289119 2.294 1.487 8.995 -0.6747 -1.1861 0.4448 59686TIP3 OH289120 0.965 9.464 9.795 0.4544 -0.3408 0.1669 59686TIP3 H189121 0.906 9.388 9.787 -1.3348 0.9536 0.4083 59686TIP3 H289122 0.997 9.478 9.706 0.0629 -0.8108 -0.0538 59687TIP3 OH289123 9.584 5.052 13.119 0.0481 0.5452 0.1524 59687TIP3 H189124 9.521 4.981 13.131 2.4461 -1.5952 0.9269 59687TIP3 H289125 9.609 5.046 13.027 0.0964 0.5190 0.1671 59688TIP3 OH289126 3.909 0.075 12.972 0.3282 -0.2842 0.1003 59688TIP3 H189127 3.935 0.105 12.885 0.4437 -1.1815 -0.1788 59688TIP3 H289128 3.942 -0.014 12.978 -2.1882 -1.3137 -0.0714 59689TIP3 OH289129 4.449 2.421 9.277 0.1934 0.2009 -0.4464 59689TIP3 H189130 4.524 2.396 9.330 -0.2887 2.3309 1.3728 59689TIP3 H289131 4.373 2.385 9.323 -0.0966 0.5092 -0.6740 59690TIP3 OH289132 0.096 4.492 12.470 -0.2831 0.0472 -0.1148 59690TIP3 H189133 0.155 4.505 12.544 0.5807 1.1638 -0.9730 59690TIP3 H289134 0.012 4.525 12.500 -0.7530 -2.3001 1.4091 59691TIP3 OH289135 3.133 9.720 13.504 -0.1579 -0.4429 -0.5197 59691TIP3 H189136 3.179 9.746 13.424 0.4883 0.7021 0.1867 59691TIP3 H289137 3.140 9.796 13.562 -2.4261 -0.4632 -0.1238 59692TIP3 OH289138 7.618 0.552 10.764 0.0154 0.2045 -0.4595 59692TIP3 H189139 7.589 0.518 10.849 0.7097 -1.7283 -0.9586 59692TIP3 H289140 7.713 0.556 10.771 -0.0113 1.5777 -0.6237 59693TIP3 OH289141 10.689 0.471 15.122 0.6638 0.1468 0.1199 59693TIP3 H189142 10.739 0.527 15.182 -0.4920 -0.7318 1.9889 59693TIP3 H289143 10.694 0.383 15.161 2.1488 -1.0725 -2.5469 59694TIP3 OH289144 1.883 5.838 12.446 -0.2819 -0.1478 0.5619 59694TIP3 H189145 1.936 5.802 12.517 -1.7896 -3.6056 0.1541 59694TIP3 H289146 1.910 5.790 12.368 -2.6045 -0.6617 -0.0183 59695TIP3 OH289147 10.153 3.697 9.845 -0.7509 0.1712 0.1748 59695TIP3 H189148 10.091 3.625 9.827 0.9806 -1.2207 -0.5287 59695TIP3 H289149 10.216 3.660 9.907 -0.2113 1.3196 0.3364 59696TIP3 OH289150 9.416 7.639 9.056 -0.8440 -0.2263 0.1033 59696TIP3 H189151 9.478 7.583 9.104 -0.8251 1.2484 1.9184 59696TIP3 H289152 9.412 7.601 8.969 1.6203 -1.1547 0.3130 59697TIP3 OH289153 7.314 10.281 10.884 0.8172 -0.1607 -0.2618 59697TIP3 H189154 7.292 10.371 10.908 0.5665 -0.2330 -0.2234 59697TIP3 H289155 7.289 10.274 10.792 -0.4339 -0.6020 0.1012 59698TIP3 OH289156 8.368 10.658 14.264 -0.2894 -0.0740 -0.5484 59698TIP3 H189157 8.357 10.590 14.331 -1.6311 0.5983 -0.0638 59698TIP3 H289158 8.437 10.623 14.207 -0.9960 -1.8841 -0.3732 59699TIP3 OH289159 3.238 3.185 14.897 0.2779 0.2115 -0.3234 59699TIP3 H189160 3.260 3.093 14.883 1.8354 0.4255 0.4224 59699TIP3 H289161 3.179 3.185 14.972 0.0118 -0.2046 -0.5331 59700TIP3 OH289162 6.272 3.432 13.861 0.1528 -0.1259 -0.2564 59700TIP3 H189163 6.326 3.393 13.792 -0.1406 0.3076 -0.7298 59700TIP3 H289164 6.285 3.526 13.852 -1.1528 0.0242 -0.7688 59701TIP3 OH289165 0.350 7.851 12.372 0.2039 -0.0456 0.1253 59701TIP3 H189166 0.384 7.763 12.388 1.3846 0.0314 -1.6854 59701TIP3 H289167 0.423 7.910 12.389 0.0982 0.3807 -0.8029 59702TIP3 OH289168 4.578 5.970 12.235 0.2010 -0.1151 -0.3454 59702TIP3 H189169 4.622 6.001 12.314 2.2046 -0.3615 -1.2946 59702TIP3 H289170 4.645 5.974 12.167 -1.0558 -1.2491 -1.7291 59703TIP3 OH289171 9.916 7.558 7.221 0.2772 -0.4468 -0.1874 59703TIP3 H189172 9.972 7.594 7.152 0.0512 0.9324 0.3111 59703TIP3 H289173 9.853 7.628 7.240 -0.1278 -1.0770 0.8861 59704TIP3 OH289174 8.549 3.940 10.300 0.0757 -0.3753 0.8184 59704TIP3 H189175 8.495 3.936 10.380 -0.0123 2.2159 0.9796 59704TIP3 H289176 8.487 3.960 10.230 0.3949 -0.8155 0.4052 59705TIP3 OH289177 11.319 2.967 9.329 -0.5135 -0.7710 -0.2057 59705TIP3 H189178 11.372 2.899 9.369 -0.8573 0.4102 2.4957 59705TIP3 H289179 11.244 2.920 9.292 -1.0519 -1.8885 2.1029 59706TIP3 OH289180 0.810 7.498 14.188 0.2062 -0.1930 -0.5660 59706TIP3 H189181 0.722 7.518 14.157 -0.4942 2.1712 2.4776 59706TIP3 H289182 0.797 7.429 14.254 0.6816 -0.1338 -0.4067 59707TIP3 OH289183 9.846 5.099 8.161 0.0180 0.3174 -0.0127 59707TIP3 H189184 9.888 5.042 8.097 0.9487 1.1755 -0.1726 59707TIP3 H289185 9.913 5.115 8.228 -0.2276 1.2184 0.0316 59708TIP3 OH289186 10.008 10.501 10.939 0.9456 0.3127 0.5643 59708TIP3 H189187 10.043 10.533 11.022 0.1317 -0.4336 1.2128 59708TIP3 H289188 9.929 10.454 10.962 0.3268 0.6620 -0.7197 59709TIP3 OH289189 4.144 2.278 10.403 -0.3867 -0.2775 -0.2309 59709TIP3 H189190 4.156 2.190 10.440 -2.2879 -1.2942 -1.8587 59709TIP3 H289191 4.211 2.284 10.336 -0.3030 -0.5192 -0.1730 59710TIP3 OH289192 6.982 4.249 12.379 0.2253 -0.6873 -0.6817 59710TIP3 H189193 7.000 4.340 12.357 -1.2091 -0.6302 -1.7976 59710TIP3 H289194 6.908 4.252 12.439 2.4092 -0.9970 2.2254 59711TIP3 OH289195 11.018 2.754 11.650 -0.0296 -0.3141 0.2825 59711TIP3 H189196 10.953 2.762 11.720 -1.1085 2.2687 -0.8952 59711TIP3 H289197 10.979 2.798 11.575 1.9867 -1.0686 -1.3129 59712TIP3 OH289198 9.732 2.178 14.989 -0.3876 0.6265 -0.0639 59712TIP3 H189199 9.686 2.095 14.978 0.7954 -0.1137 0.4516 59712TIP3 H289200 9.680 2.241 14.938 -0.0598 -0.8781 -2.3983 59713TIP3 OH289201 0.104 3.428 10.376 0.1189 -0.7511 -0.3222 59713TIP3 H189202 0.017 3.450 10.408 0.4366 -0.0002 0.0616 59713TIP3 H289203 0.106 3.333 10.374 -0.2587 -0.8071 0.9543 59714TIP3 OH289204 10.636 7.529 9.025 0.8234 0.4264 0.1256 59714TIP3 H189205 10.556 7.582 9.031 1.1282 1.0114 -0.7638 59714TIP3 H289206 10.703 7.592 8.998 1.7282 0.0716 1.4890 59715TIP3 OH289207 7.642 7.584 12.682 -0.3030 -0.4807 0.6987 59715TIP3 H189208 7.625 7.538 12.600 0.6802 1.7183 -0.8435 59715TIP3 H289209 7.736 7.604 12.679 -0.7459 1.9157 1.0525 59716TIP3 OH289210 10.536 7.151 11.973 0.2843 -0.7394 -0.1747 59716TIP3 H189211 10.597 7.217 11.941 -0.1666 -0.4302 -0.4150 59716TIP3 H289212 10.451 7.196 11.974 -0.0860 -1.4065 -0.6636 59717TIP3 OH289213 2.894 1.413 11.787 -0.4563 0.6459 -0.5030 59717TIP3 H189214 2.817 1.358 11.779 -1.8023 2.5756 -1.5833 59717TIP3 H289215 2.891 1.470 11.710 0.5239 2.5943 0.8220 59718TIP3 OH289216 6.483 10.381 14.371 0.0887 0.2190 0.7832 59718TIP3 H189217 6.509 10.433 14.447 -1.3584 1.1250 0.7058 59718TIP3 H289218 6.485 10.442 14.298 -0.2229 -0.1978 0.4170 59719TIP3 OH289219 10.425 11.528 12.178 -0.2354 -0.7059 -0.2170 59719TIP3 H189220 10.474 11.599 12.136 0.7659 -0.6073 1.0448 59719TIP3 H289221 10.439 11.541 12.272 -3.0562 -0.4252 0.2694 59720TIP3 OH289222 9.171 9.474 9.148 0.0290 0.2832 -0.2864 59720TIP3 H189223 9.153 9.551 9.202 0.0395 0.5215 -0.6190 59720TIP3 H289224 9.267 9.467 9.147 0.0100 -0.1056 0.2565 59721TIP3 OH289225 6.958 5.781 14.545 0.6613 -0.2503 0.1627 59721TIP3 H189226 6.966 5.693 14.508 -0.6584 0.3551 -1.6838 59721TIP3 H289227 7.028 5.831 14.504 -0.8706 0.4497 -1.7426 59722TIP3 OH289228 4.129 2.043 10.779 -0.1653 -0.0062 -0.3560 59722TIP3 H189229 4.204 2.042 10.719 0.9641 0.0727 1.0075 59722TIP3 H289230 4.119 2.135 10.804 0.1167 -0.1807 0.4443 59723TIP3 OH289231 9.899 11.142 12.187 -0.4744 -0.2019 -0.3461 59723TIP3 H189232 9.847 11.064 12.205 -1.8753 0.4610 -1.3099 59723TIP3 H289233 9.835 11.209 12.162 0.5649 1.6253 1.5365 59724TIP3 OH289234 8.538 3.660 10.240 0.5117 -0.3435 0.1593 59724TIP3 H189235 8.586 3.670 10.157 0.1889 -1.4280 -0.1880 59724TIP3 H289236 8.540 3.746 10.280 0.6865 0.2067 -0.9823 59725TIP3 OH289237 9.299 9.850 8.397 -0.2148 0.3819 0.4198 59725TIP3 H189238 9.245 9.926 8.419 0.3862 1.2622 -0.9981 59725TIP3 H289239 9.354 9.880 8.325 0.1984 -1.3412 -0.0217 59726TIP3 OH289240 1.516 6.800 13.451 -0.1522 0.3559 0.2536 59726TIP3 H189241 1.600 6.817 13.494 -1.4487 1.8904 2.3848 59726TIP3 H289242 1.536 6.802 13.357 2.2365 0.2511 0.7052 59727TIP3 OH289243 6.961 10.988 11.248 0.0168 0.0231 -0.3747 59727TIP3 H189244 6.906 11.059 11.281 2.6840 1.9194 0.4203 59727TIP3 H289245 6.923 10.908 11.284 -1.2823 1.3738 1.4205 59728TIP3 OH289246 5.149 2.946 8.578 -0.4087 -0.3329 -0.1928 59728TIP3 H189247 5.222 2.919 8.634 1.5334 3.1730 -0.7456 59728TIP3 H289248 5.176 2.920 8.490 0.4871 1.3678 -0.4574 59729TIP3 OH289249 1.241 10.394 6.637 0.2213 0.0640 0.8346 59729TIP3 H189250 1.215 10.333 6.706 0.1621 -0.3650 0.4444 59729TIP3 H289251 1.228 10.344 6.556 1.7779 0.0187 0.5927 59730TIP3 OH289252 1.959 5.985 14.003 0.0738 -0.0059 0.1872 59730TIP3 H189253 1.918 5.984 14.089 1.2945 -0.0394 0.8025 59730TIP3 H289254 1.939 6.071 13.968 1.0944 0.7189 1.3069 59731TIP3 OH289255 0.689 1.363 14.558 -0.5723 0.0337 0.1620 59731TIP3 H189256 0.652 1.324 14.479 -0.7788 1.2384 -0.3460 59731TIP3 H289257 0.782 1.344 14.552 -0.7437 -0.8864 0.2228 59732TIP3 OH289258 10.567 6.363 14.070 0.2336 0.1265 -0.1978 59732TIP3 H189259 10.516 6.443 14.080 0.4137 0.2588 -0.3430 59732TIP3 H289260 10.645 6.389 14.022 0.3200 -0.1249 -0.1989 59733TIP3 OH289261 9.441 0.158 12.968 -0.2275 -0.1320 -0.4702 59733TIP3 H189262 9.386 0.175 12.891 0.4428 -0.4287 -1.0209 59733TIP3 H289263 9.378 0.129 13.035 -0.7255 -0.7602 -1.1796 59734TIP3 OH289264 3.847 0.248 14.476 0.2231 -0.1818 0.5887 59734TIP3 H189265 3.889 0.327 14.443 -0.3523 -0.4060 -0.7509 59734TIP3 H289266 3.887 0.234 14.562 0.3901 1.4949 0.8145 59735TIP3 OH289267 4.271 9.391 8.816 0.1066 -0.6061 -0.0097 59735TIP3 H189268 4.265 9.485 8.828 -2.3923 -0.5166 -1.2248 59735TIP3 H289269 4.228 9.355 8.894 -2.4333 -0.5195 -1.2529 59736TIP3 OH289270 10.476 2.844 11.269 0.6858 -0.2157 0.4976 59736TIP3 H189271 10.512 2.904 11.334 0.3077 0.1125 0.4033 59736TIP3 H289272 10.382 2.863 11.267 1.0232 1.7179 -2.0904 59737TIP3 OH289273 0.015 7.887 12.046 0.0636 -0.1024 -0.6303 59737TIP3 H189274 0.033 7.980 12.030 1.1046 -0.3303 -0.8343 59737TIP3 H289275 0.020 7.878 12.141 0.5927 -0.0684 -0.6514 59738TIP3 OH289276 6.501 6.718 8.916 0.0441 -0.4654 -0.0969 59738TIP3 H189277 6.478 6.646 8.858 2.4401 -0.9291 -0.5945 59738TIP3 H289278 6.455 6.794 8.881 -1.8402 -1.5328 -0.0758 59739TIP3 OH289279 1.889 4.991 8.484 -0.1888 -0.4611 -0.3541 59739TIP3 H189280 1.948 4.991 8.560 -0.6775 0.3481 0.0425 59739TIP3 H289281 1.869 4.898 8.470 -0.2490 -0.6161 0.6415 59740TIP3 OH289282 3.051 6.968 14.066 -0.2398 -0.1389 -0.4298 59740TIP3 H189283 3.106 6.899 14.030 -2.5868 -2.2183 -0.2795 59740TIP3 H289284 3.026 7.021 13.990 -0.7498 -1.2199 -1.0288 59741TIP3 OH289285 8.840 0.877 9.604 0.0538 -0.1857 0.2402 59741TIP3 H189286 8.747 0.878 9.581 -0.5567 -3.9443 1.7708 59741TIP3 H289287 8.849 0.946 9.670 -1.1997 1.3535 -1.1175 59742TIP3 OH289288 7.858 4.443 14.287 -0.2676 0.1462 0.2640 59742TIP3 H189289 7.842 4.380 14.217 1.8240 0.9477 -1.0105 59742TIP3 H289290 7.910 4.394 14.351 -1.7348 -0.4289 1.0748 59743TIP3 OH289291 10.028 8.467 10.133 -0.5337 0.1756 0.6398 59743TIP3 H189292 9.989 8.380 10.132 -0.7359 0.2674 -0.3755 59743TIP3 H289293 10.116 8.454 10.099 -0.3652 0.2897 1.0202 59744TIP3 OH289294 4.639 8.674 12.535 -0.3307 -0.4340 -0.2462 59744TIP3 H189295 4.733 8.666 12.555 -0.2941 0.8595 0.1512 59744TIP3 H289296 4.614 8.759 12.570 -1.1424 0.2714 -2.4301 59745TIP3 OH289297 3.361 8.909 13.219 -0.4608 -0.2984 -0.0861 59745TIP3 H189298 3.329 8.855 13.146 2.0845 -1.3868 -0.5106 59745TIP3 H289299 3.441 8.949 13.185 -0.5696 1.1759 1.3266 59746TIP3 OH289300 10.187 8.723 13.849 0.4180 -0.0025 0.0906 59746TIP3 H189301 10.153 8.811 13.831 -1.4795 -0.6069 0.4655 59746TIP3 H289302 10.141 8.666 13.787 -2.2441 -1.3789 3.0405 59747TIP3 OH289303 10.017 0.131 10.398 -0.1508 -0.5866 -0.2325 59747TIP3 H189304 9.924 0.135 10.421 -0.2270 -3.7323 0.4055 59747TIP3 H289305 10.020 0.076 10.320 1.1153 0.5098 -0.9954 59748TIP3 OH289306 2.367 8.673 13.203 -0.0165 0.0685 -0.6961 59748TIP3 H189307 2.457 8.645 13.223 0.3452 1.6308 -0.0074 59748TIP3 H289308 2.344 8.731 13.275 -1.5310 -0.1710 -0.9703 59749TIP3 OH289309 8.592 5.965 12.141 0.3786 0.3001 -0.3754 59749TIP3 H189310 8.499 5.987 12.139 0.3486 0.2483 0.1521 59749TIP3 H289311 8.612 5.934 12.053 -0.0470 0.5365 -0.5565 59750TIP3 OH289312 1.062 4.518 8.766 0.6792 0.1223 0.2330 59750TIP3 H189313 0.978 4.562 8.760 0.8966 0.2747 -2.9502 59750TIP3 H289314 1.041 4.425 8.768 0.4289 0.1648 -0.3871 59751TIP3 OH289315 4.566 0.201 8.726 0.5160 -0.0379 0.1759 59751TIP3 H189316 4.482 0.219 8.684 -0.3413 -2.1032 0.8815 59751TIP3 H289317 4.574 0.269 8.793 -0.7568 0.0237 0.3004 59752TIP3 OH289318 8.588 0.199 11.984 -0.7874 0.0118 -0.1694 59752TIP3 H189319 8.501 0.233 11.964 -0.1650 0.9039 -1.5817 59752TIP3 H289320 8.606 0.137 11.913 -0.0954 0.1887 -0.1533 59753TIP3 OH289321 4.164 9.549 13.352 -0.6318 -0.3595 -0.5537 59753TIP3 H189322 4.152 9.544 13.447 -0.5360 1.7024 -0.3855 59753TIP3 H289323 4.150 9.460 13.322 0.2332 -1.2575 1.4887 59754TIP3 OH289324 9.581 7.033 12.623 0.2031 0.6357 0.2018 59754TIP3 H189325 9.621 7.065 12.542 1.6594 -1.2050 0.1270 59754TIP3 H289326 9.520 6.966 12.595 -0.2522 0.9014 0.5573 59755TIP3 OH289327 9.338 0.117 10.046 -0.1524 0.0224 0.0871 59755TIP3 H189328 9.297 0.202 10.029 -0.7786 0.1048 1.7997 59755TIP3 H289329 9.274 0.071 10.100 0.7395 -1.0448 0.2582 59756TIP3 OH289330 4.927 8.191 10.592 -0.9621 0.8554 -0.1518 59756TIP3 H189331 4.887 8.259 10.647 -1.2738 0.4584 0.1130 59756TIP3 H289332 4.994 8.238 10.541 0.8854 0.8817 2.1421 59757TIP3 OH289333 4.305 4.377 10.658 0.2739 -0.2596 0.1826 59757TIP3 H189334 4.356 4.428 10.594 -0.0897 1.3090 1.0788 59757TIP3 H289335 4.369 4.351 10.724 0.6672 -1.9550 -0.7914 59758TIP3 OH289336 0.715 10.436 13.035 0.3648 -0.3157 -0.2509 59758TIP3 H189337 0.801 10.408 13.004 1.1861 0.3267 1.3299 59758TIP3 H289338 0.705 10.526 13.003 0.6282 -0.1168 0.2241 59759TIP3 OH289339 9.211 6.695 8.196 0.2628 0.0417 0.0246 59759TIP3 H189340 9.191 6.643 8.274 -0.5633 -1.7889 -1.3361 59759TIP3 H289341 9.305 6.712 8.202 0.0124 1.0713 2.0320 59760TIP3 OH289342 9.702 7.446 10.925 -0.0456 -0.2062 0.1169 59760TIP3 H189343 9.639 7.409 10.863 0.1737 0.3573 -0.4407 59760TIP3 H289344 9.732 7.527 10.884 -1.0519 0.9968 1.6193 59761TIP3 OH289345 2.541 0.271 13.108 -0.4877 -0.3457 -0.7848 59761TIP3 H189346 2.574 0.191 13.066 2.2393 0.9488 -1.3685 59761TIP3 H289347 2.595 0.280 13.187 -0.0524 1.3654 -1.2340 59762TIP3 OH289348 4.931 4.102 13.465 0.0994 0.0850 0.6021 59762TIP3 H189349 4.896 4.189 13.446 1.8058 0.4363 -1.2322 59762TIP3 H289350 4.898 4.047 13.395 0.7192 -0.2659 0.5787 59763TIP3 OH289351 7.830 10.311 11.940 0.1055 0.5531 -0.2753 59763TIP3 H189352 7.800 10.221 11.928 0.8105 0.4985 -1.7979 59763TIP3 H289353 7.922 10.310 11.913 0.0007 1.8250 -0.7453 59764TIP3 OH289354 5.080 9.875 11.593 0.1544 0.4752 -0.6911 59764TIP3 H189355 5.030 9.799 11.625 -0.6996 0.3290 -2.2728 59764TIP3 H289356 5.159 9.875 11.646 0.0484 -1.3676 -0.4554 59765TIP3 OH289357 8.105 4.996 15.168 0.6422 -0.4790 0.5657 59765TIP3 H189358 8.200 5.003 15.179 0.4066 0.7341 2.2193 59765TIP3 H289359 8.072 4.984 15.257 -0.8431 0.4006 0.1677 59766TIP3 OH289360 2.171 2.736 10.749 0.1019 -0.1343 0.0931 59766TIP3 H189361 2.201 2.695 10.830 1.1630 0.6735 0.1488 59766TIP3 H289362 2.091 2.689 10.725 -0.6087 0.0395 1.9601 59767TIP3 OH289363 5.406 3.903 7.540 0.5510 -0.2539 -0.0720 59767TIP3 H189364 5.327 3.924 7.491 0.2768 0.5608 0.7063 59767TIP3 H289365 5.417 3.808 7.528 0.6614 -0.0473 -1.9240 59768TIP3 OH289366 4.780 8.166 13.412 0.4000 -0.0102 0.0426 59768TIP3 H189367 4.770 8.243 13.355 1.1540 0.9178 1.1183 59768TIP3 H289368 4.766 8.091 13.354 -0.5507 0.9311 -0.9974 59769TIP3 OH289369 5.964 10.334 9.164 0.0492 -0.1990 0.0885 59769TIP3 H189370 5.889 10.362 9.216 1.2139 -0.1614 1.8493 59769TIP3 H289371 5.997 10.415 9.125 0.3510 0.1254 0.9751 59770TIP3 OH289372 10.792 2.023 9.617 1.0374 -0.5372 0.6835 59770TIP3 H189373 10.715 2.079 9.610 1.1975 -0.3961 -0.0130 59770TIP3 H289374 10.769 1.959 9.684 1.4038 1.2108 2.5501 59771TIP3 OH289375 11.511 0.515 11.994 -0.1236 0.6375 0.3284 59771TIP3 H189376 11.566 0.450 12.037 -0.7196 -0.4488 -0.4991 59771TIP3 H289377 11.457 0.465 11.933 -0.1486 1.9713 -0.8119 59772TIP3 OH289378 9.466 8.593 10.541 -0.6177 -0.9034 -0.1720 59772TIP3 H189379 9.395 8.631 10.593 0.3203 0.3979 0.2205 59772TIP3 H289380 9.533 8.568 10.605 0.2051 -0.0359 -0.6626 59773TIP3 OH289381 7.267 11.558 8.429 -0.1587 -0.1862 0.3347 59773TIP3 H189382 7.287 11.508 8.350 -1.9563 -0.9504 0.3197 59773TIP3 H289383 7.331 11.630 8.428 -0.4253 0.1141 -2.0673 59774TIP3 OH289384 10.563 3.083 12.534 0.5507 0.2138 0.7662 59774TIP3 H189385 10.561 3.001 12.485 0.0876 1.1350 -0.8740 59774TIP3 H289386 10.641 3.128 12.502 1.3108 0.0379 2.3299 59775TIP3 OH289387 11.247 2.020 10.620 -0.0161 0.2207 0.0738 59775TIP3 H189388 11.280 2.014 10.710 -0.3589 0.5343 0.2219 59775TIP3 H289389 11.153 2.031 10.630 0.2532 3.9366 -0.1914 59776TIP3 OH289390 10.994 2.701 9.673 0.2843 -0.1398 -0.4872 59776TIP3 H189391 10.902 2.678 9.688 0.1002 0.4261 -0.7188 59776TIP3 H289392 11.038 2.617 9.662 -0.0424 -0.4671 0.5187 59777TIP3 OH289393 0.848 8.196 12.329 -0.5329 0.0299 -0.4994 59777TIP3 H189394 0.795 8.248 12.389 -0.6115 0.5960 -1.0448 59777TIP3 H289395 0.790 8.180 12.254 -0.0702 0.3446 -0.9398 59778TIP3 OH289396 4.608 3.779 11.536 0.2501 -0.3320 -0.4322 59778TIP3 H189397 4.577 3.718 11.470 1.0869 0.1794 -1.3274 59778TIP3 H289398 4.604 3.865 11.494 -2.2294 0.4878 1.2658 59779TIP3 OH289399 0.569 8.786 13.031 0.0811 -0.5267 -0.0150 59779TIP3 H189400 0.563 8.857 12.968 1.3115 -1.0106 -0.7077 59779TIP3 H289401 0.493 8.731 13.012 0.4406 -0.6691 -1.0859 59780TIP3 OH289402 8.051 1.121 8.522 -0.6090 -0.1607 0.2029 59780TIP3 H189403 8.039 1.027 8.510 1.1668 -0.4468 0.3825 59780TIP3 H289404 7.963 1.154 8.543 -0.9929 -2.0511 1.9126 59781TIP3 OH289405 4.331 3.456 8.634 -0.1826 0.0282 0.1703 59781TIP3 H189406 4.333 3.477 8.727 2.1320 0.2860 0.1061 59781TIP3 H289407 4.299 3.536 8.592 -1.4031 -0.1486 0.7229 59782TIP3 OH289408 7.723 7.097 10.541 -0.2730 -0.2738 -0.7412 59782TIP3 H189409 7.642 7.045 10.546 -1.1233 0.8770 -1.9752 59782TIP3 H289410 7.728 7.125 10.450 1.2189 0.1835 -0.5462 59783TIP3 OH289411 9.556 10.641 9.289 0.3488 0.4699 0.9573 59783TIP3 H189412 9.636 10.652 9.341 1.2011 3.8335 -0.7420 59783TIP3 H289413 9.564 10.707 9.220 -1.6992 -2.2570 -2.2028 59784TIP3 OH289414 7.700 3.389 11.243 -0.0069 0.1733 0.3738 59784TIP3 H189415 7.684 3.380 11.149 0.5886 -0.3697 0.3176 59784TIP3 H289416 7.614 3.375 11.283 0.1072 -1.9456 0.0335 59785TIP3 OH289417 3.016 1.658 8.327 -0.2184 -0.0540 0.8140 59785TIP3 H189418 3.103 1.693 8.308 -1.1915 2.9080 1.4039 59785TIP3 H289419 3.031 1.595 8.398 1.3990 0.7022 1.1969 59786TIP3 OH289420 2.268 1.761 11.184 -0.7991 0.0919 0.2099 59786TIP3 H189421 2.203 1.825 11.213 -0.2093 0.7944 0.0171 59786TIP3 H289422 2.328 1.752 11.258 -2.6080 -2.6819 1.5118 59787TIP3 OH289423 8.388 10.310 11.617 0.2041 0.2052 -0.0446 59787TIP3 H189424 8.301 10.340 11.644 0.6574 0.4733 1.2356 59787TIP3 H289425 8.373 10.256 11.540 -0.9791 1.1200 -0.4912 59788TIP3 OH289426 1.882 0.167 12.543 -0.0184 -0.5467 0.0582 59788TIP3 H189427 1.854 0.141 12.455 1.1964 -0.7781 -0.2769 59788TIP3 H289428 1.872 0.263 12.544 2.5909 -0.1843 -1.3419 59789TIP3 OH289429 3.287 3.039 10.064 0.0285 0.0819 0.4814 59789TIP3 H189430 3.223 3.056 9.995 0.3366 1.8686 0.5665 59789TIP3 H289431 3.235 3.023 10.143 -0.3169 -0.4946 0.1399 59790TIP3 OH289432 0.834 0.444 12.943 0.0280 -0.2359 0.4789 59790TIP3 H189433 0.753 0.439 12.892 -1.1808 1.0265 2.1599 59790TIP3 H289434 0.887 0.508 12.897 -0.1182 -0.7046 -0.3689 59791TIP3 OH289435 6.918 10.857 9.894 0.0794 0.2664 0.0094 59791TIP3 H189436 6.977 10.842 9.821 -1.9509 -1.2816 -1.4475 59791TIP3 H289437 6.923 10.951 9.911 0.5260 0.6960 -2.2130 59792TIP3 OH289438 6.654 1.466 8.282 0.3217 -0.7151 -0.1369 59792TIP3 H189439 6.591 1.518 8.332 0.1431 -1.3137 0.2722 59792TIP3 H289440 6.677 1.521 8.207 -0.9066 -0.5979 -0.4456 59793TIP3 OH289441 8.283 6.229 10.085 -0.1299 0.6490 -0.0217 59793TIP3 H189442 8.371 6.265 10.095 1.1679 -1.9343 -1.0896 59793TIP3 H289443 8.263 6.240 9.992 -0.3932 0.1007 -0.0340 59794TIP3 OH289444 10.253 0.255 12.006 0.4844 0.2236 0.1690 59794TIP3 H189445 10.253 0.283 12.097 1.4825 0.9735 -0.0402 59794TIP3 H289446 10.247 0.160 12.010 0.7356 0.2359 1.0313 59795TIP3 OH289447 3.899 4.835 8.794 -0.1531 0.4970 -0.8620 59795TIP3 H189448 3.882 4.743 8.813 1.4797 0.2714 -0.3123 59795TIP3 H289449 3.832 4.883 8.844 -0.5204 -0.3622 -0.5151 59796TIP3 OH289450 8.726 11.324 9.382 -0.5269 0.0648 0.2181 59796TIP3 H189451 8.701 11.231 9.387 1.1016 -0.4427 -0.2420 59796TIP3 H289452 8.792 11.327 9.313 -1.3267 1.7793 -0.5217 59797TIP3 OH289453 5.583 1.343 11.902 0.5543 0.1652 0.5132 59797TIP3 H189454 5.631 1.261 11.916 -0.7417 -0.7126 0.0644 59797TIP3 H289455 5.578 1.384 11.988 2.2160 0.3613 0.5379 59798TIP3 OH289456 7.620 9.210 11.959 0.1927 0.5249 0.1806 59798TIP3 H189457 7.605 9.270 12.032 0.4892 0.2697 0.4536 59798TIP3 H289458 7.680 9.144 11.994 0.6243 0.5983 -0.3951 59799TIP3 OH289459 10.041 9.928 15.016 -0.4506 -0.1366 -0.1896 59799TIP3 H189460 10.122 9.896 14.977 0.2029 -0.0043 1.0231 59799TIP3 H289461 10.013 9.858 15.075 -1.3060 -0.2412 -0.6976 59800TIP3 OH289462 2.390 3.226 12.721 -0.0169 0.1803 0.4090 59800TIP3 H189463 2.461 3.197 12.663 -0.6128 -0.1154 -0.1913 59800TIP3 H289464 2.351 3.144 12.754 -0.2221 0.3348 0.5543 59801TIP3 OH289465 9.145 5.120 13.117 0.4024 -0.2394 -0.3840 59801TIP3 H189466 9.060 5.136 13.076 -0.0433 -2.1204 -0.2990 59801TIP3 H289467 9.198 5.081 13.047 0.4986 -0.9963 0.0977 59802TIP3 OH289468 11.104 5.737 13.080 0.6281 0.0531 0.2944 59802TIP3 H189469 11.119 5.667 13.016 -0.2710 -0.7895 0.9900 59802TIP3 H289470 11.131 5.817 13.034 1.6469 -0.7299 -0.5200 59803TIP3 OH289471 3.975 3.174 14.429 0.1704 -0.0644 0.2501 59803TIP3 H189472 3.975 3.079 14.424 1.0972 -0.0638 0.2107 59803TIP3 H289473 4.038 3.202 14.363 -0.5004 0.6068 -0.1320 59804TIP3 OH289474 5.986 6.586 15.405 -0.0366 0.3196 -0.4173 59804TIP3 H189475 6.000 6.501 15.446 0.2305 0.0846 -0.9845 59804TIP3 H289476 5.893 6.585 15.380 -0.1104 0.3196 -0.1429 59805TIP3 OH289477 3.294 2.183 11.182 0.5353 -0.2890 -0.1035 59805TIP3 H189478 3.342 2.218 11.107 -0.8483 0.3917 -0.7204 59805TIP3 H289479 3.210 2.154 11.144 0.5211 -1.6303 0.8861 59806TIP3 OH289480 11.319 5.103 10.296 -0.4131 -0.0657 -0.0715 59806TIP3 H189481 11.318 5.067 10.385 0.5032 0.3894 0.1298 59806TIP3 H289482 11.379 5.177 10.301 -1.0290 0.5034 -0.8680 59807TIP3 OH289483 0.484 9.374 11.510 -0.3166 0.2284 -0.2779 59807TIP3 H189484 0.454 9.458 11.542 0.0507 0.3138 -0.1501 59807TIP3 H289485 0.501 9.322 11.589 -0.9772 -0.1239 -0.3597 59808TIP3 OH289486 3.963 6.149 9.176 0.2753 0.3317 0.1687 59808TIP3 H189487 4.027 6.100 9.228 1.0642 -0.8726 -1.8293 59808TIP3 H289488 3.895 6.086 9.155 -0.0483 0.8018 -0.2198 59809TIP3 OH289489 6.882 1.654 9.473 0.0339 0.1772 -0.3875 59809TIP3 H189490 6.922 1.574 9.437 1.2151 0.7825 -0.4548 59809TIP3 H289491 6.852 1.628 9.560 1.3284 -0.1018 0.0045 59810TIP3 OH289492 0.641 3.331 14.991 -0.3147 -0.0659 0.0553 59810TIP3 H189493 0.712 3.308 15.050 -0.2880 -1.8359 -0.6101 59810TIP3 H289494 0.635 3.258 14.930 -0.1098 1.8253 -2.3952 59811TIP3 OH289495 10.464 2.482 8.370 -0.2759 0.1530 0.5886 59811TIP3 H189496 10.382 2.520 8.338 0.3343 -0.6802 -2.2829 59811TIP3 H289497 10.437 2.424 8.441 -1.9976 0.8470 0.5721 59812TIP3 OH289498 9.039 6.330 9.621 -0.2459 0.0028 -0.2115 59812TIP3 H189499 9.047 6.295 9.532 0.1647 1.7683 -0.9121 59812TIP3 H289500 8.964 6.390 9.616 -0.9626 -0.7526 0.9551 59813TIP3 OH289501 8.837 11.405 13.810 -0.2274 -0.2452 0.4040 59813TIP3 H189502 8.849 11.346 13.885 2.4245 1.4973 1.5040 59813TIP3 H289503 8.926 11.423 13.780 -0.9372 2.7700 -0.1575 59814TIP3 OH289504 1.829 3.269 14.377 0.1361 -0.1793 0.3611 59814TIP3 H189505 1.908 3.238 14.335 0.2046 -0.8130 0.9370 59814TIP3 H289506 1.838 3.364 14.378 1.3275 -0.2762 1.2401 59815TIP3 OH289507 10.018 6.187 13.170 -0.3369 0.2447 0.2707 59815TIP3 H189508 9.961 6.117 13.137 -1.5649 1.3427 -0.0319 59815TIP3 H289509 10.065 6.218 13.092 -1.3427 1.1253 -0.0104 59816TIP3 OH289510 9.097 8.791 12.357 0.5945 0.1252 -0.2916 59816TIP3 H189511 9.176 8.742 12.334 1.1604 0.9324 -0.0931 59816TIP3 H289512 9.025 8.733 12.331 1.1890 0.5448 -3.1527 59817TIP3 OH289513 3.478 6.712 15.257 -0.2980 -0.0753 0.5757 59817TIP3 H189514 3.416 6.686 15.325 -1.0699 0.5352 0.1229 59817TIP3 H289515 3.549 6.756 15.305 -1.5693 1.7455 0.8971 59818TIP3 OH289516 1.568 2.720 8.219 0.0371 -0.5113 0.8245 59818TIP3 H189517 1.590 2.793 8.277 -0.2737 0.0702 0.2301 59818TIP3 H289518 1.588 2.753 8.131 -2.3225 -0.2626 0.3125 59819TIP3 OH289519 10.864 0.611 15.289 0.3195 0.0908 0.4406 59819TIP3 H189520 10.946 0.647 15.322 0.1712 1.4614 -0.6188 59819TIP3 H289521 10.804 0.615 15.364 1.1060 -0.6189 1.1251 59820TIP3 OH289522 8.507 0.062 10.982 0.4976 0.5893 -0.3600 59820TIP3 H189523 8.548 0.009 11.051 -0.1396 0.0715 -0.3803 59820TIP3 H289524 8.578 0.081 10.921 1.1077 1.1631 0.4939 59821TIP3 OH289525 3.212 3.364 12.956 0.7356 -0.0091 -0.0878 59821TIP3 H189526 3.190 3.435 13.016 0.2645 0.6017 -0.9710 59821TIP3 H289527 3.148 3.370 12.886 0.8219 -1.1743 -0.2965 59822TIP3 OH289528 4.455 3.234 10.613 0.2113 0.6283 0.1752 59822TIP3 H189529 4.368 3.213 10.646 0.4656 0.6702 0.9089 59822TIP3 H289530 4.491 3.151 10.583 0.3155 0.4196 0.8572 59823TIP3 OH289531 9.535 1.335 8.708 -0.1542 0.0959 0.6968 59823TIP3 H189532 9.549 1.411 8.652 -1.9518 0.3713 0.5692 59823TIP3 H289533 9.623 1.310 8.736 0.8222 0.0279 -2.0905 59824TIP3 OH289534 5.078 0.129 7.303 0.3557 -0.0620 -0.2533 59824TIP3 H189535 5.015 0.059 7.320 -0.4168 0.8198 0.6731 59824TIP3 H289536 5.088 0.131 7.208 -1.0981 -0.1527 -0.4246 59825TIP3 OH289537 10.219 3.857 12.962 0.0566 -0.0304 0.1042 59825TIP3 H189538 10.261 3.939 12.936 -0.3313 0.0966 -0.1360 59825TIP3 H289539 10.136 3.884 13.001 0.0400 -0.2959 0.2559 59826TIP3 OH289540 4.858 8.401 13.577 -0.7158 0.2884 0.6137 59826TIP3 H189541 4.921 8.359 13.635 -1.2655 -1.9286 -0.2769 59826TIP3 H289542 4.838 8.334 13.511 -1.2188 2.1751 -1.2838 59827TIP3 OH289543 3.903 2.538 14.091 -0.0823 -0.2717 0.0604 59827TIP3 H189544 3.977 2.479 14.082 0.8284 0.3579 2.7006 59827TIP3 H289545 3.828 2.481 14.107 0.0182 -0.8468 -1.3779 59828TIP3 OH289546 1.085 1.366 9.521 -0.1946 0.3729 0.5541 59828TIP3 H189547 1.057 1.281 9.554 -0.2518 0.8219 1.7045 59828TIP3 H289548 1.168 1.383 9.565 -0.4279 1.1237 0.7339 59829TIP3 OH289549 10.271 10.445 11.969 0.1542 0.2800 0.2497 59829TIP3 H189550 10.261 10.456 12.064 -2.3458 -0.1613 0.0981 59829TIP3 H289551 10.339 10.378 11.960 1.3088 1.1815 1.6486 59830TIP3 OH289552 2.277 5.390 11.927 -0.0010 -0.3110 0.3367 59830TIP3 H189553 2.194 5.344 11.913 0.0697 -0.2436 -0.3373 59830TIP3 H289554 2.343 5.320 11.929 0.1504 -0.2373 -1.0412 59831TIP3 OH289555 4.354 0.147 11.741 0.0238 0.1516 0.0802 59831TIP3 H189556 4.419 0.163 11.810 1.0726 -0.4147 -0.7366 59831TIP3 H289557 4.295 0.082 11.778 -0.0491 0.6156 0.8120 59832TIP3 OH289558 8.416 1.125 9.604 0.0027 -0.9136 0.9344 59832TIP3 H189559 8.355 1.150 9.673 -1.9250 -3.3422 0.2728 59832TIP3 H289560 8.400 1.188 9.534 1.0941 0.8105 2.1404 59833TIP3 OH289561 1.227 2.658 14.225 -0.4464 -0.2070 0.1183 59833TIP3 H189562 1.304 2.702 14.260 0.5890 -0.5261 -1.6543 59833TIP3 H289563 1.251 2.565 14.224 -0.7549 -0.2878 -0.6383 59834TIP3 OH289564 2.411 4.443 8.395 0.4504 0.7217 -0.0321 59834TIP3 H189565 2.446 4.520 8.439 0.6132 0.8880 -0.4395 59834TIP3 H289566 2.339 4.414 8.450 0.7179 0.8599 0.3926 59835TIP3 OH289567 11.353 2.015 13.039 0.0754 0.2281 0.6699 59835TIP3 H189568 11.442 2.015 13.003 0.6752 1.8013 2.0164 59835TIP3 H289569 11.306 2.079 12.985 0.4228 1.1026 1.3788 59836TIP3 OH289570 7.565 0.909 15.332 0.1443 -0.3524 0.2943 59836TIP3 H189571 7.592 0.818 15.314 3.6520 0.3502 1.2533 59836TIP3 H289572 7.573 0.952 15.247 -0.6379 -0.7211 0.0226 59837TIP3 OH289573 3.102 4.592 12.224 0.0976 -0.0230 0.3222 59837TIP3 H189574 3.035 4.561 12.163 0.7061 0.8002 -0.8012 59837TIP3 H289575 3.086 4.543 12.304 -0.3067 -1.6409 -0.6992 59838TIP3 OH289576 4.328 5.992 10.656 0.3001 0.2615 0.7443 59838TIP3 H189577 4.397 5.935 10.623 -0.3723 0.0602 -0.3932 59838TIP3 H289578 4.260 5.931 10.687 0.4882 0.4546 1.5434 59839TIP3 OH289579 7.844 0.013 14.826 0.0809 0.0580 -0.1113 59839TIP3 H189580 7.861 0.069 14.902 1.1560 0.3478 -0.5367 59839TIP3 H289581 7.801 -0.064 14.862 -1.7036 1.2559 0.4607 59840TIP3 OH289582 8.990 6.025 12.935 0.5097 -0.1203 0.3247 59840TIP3 H189583 8.919 6.079 12.972 0.2238 0.7762 -1.4188 59840TIP3 H289584 8.946 5.946 12.904 0.6839 -0.6792 1.4609 59841TIP3 OH289585 2.708 10.583 12.539 -0.5973 -0.1417 -0.0254 59841TIP3 H189586 2.801 10.593 12.515 -0.9248 -0.3810 -1.5073 59841TIP3 H289587 2.708 10.580 12.635 0.5785 3.1027 0.1869 59842TIP3 OH289588 1.774 2.772 11.038 -0.5117 -0.0502 0.4962 59842TIP3 H189589 1.813 2.836 10.978 -1.8349 -0.8354 -1.3156 59842TIP3 H289590 1.681 2.795 11.039 -1.1538 -2.2873 -0.7549 59843TIP3 OH289591 5.122 3.919 9.705 0.5923 -0.6401 0.5672 59843TIP3 H189592 5.054 3.965 9.656 -0.2744 -2.2753 0.1401 59843TIP3 H289593 5.167 3.867 9.638 2.6970 0.8431 0.7408 59844TIP3 OH289594 3.124 2.754 7.268 0.0073 -0.0043 -0.2854 59844TIP3 H189595 3.060 2.820 7.293 -0.1754 -0.6824 1.1360 59844TIP3 H289596 3.077 2.697 7.208 -0.7046 -0.4260 0.6462 59845TIP3 OH289597 4.357 7.582 14.870 -0.1095 -0.4108 -0.3964 59845TIP3 H189598 4.442 7.597 14.830 -0.1236 1.6376 0.2523 59845TIP3 H289599 4.347 7.486 14.871 2.3620 -0.7126 -0.0871 59846TIP3 OH289600 11.248 2.884 11.722 -0.6656 0.0066 0.1282 59846TIP3 H189601 11.295 2.911 11.643 -0.1549 0.0391 0.4415 59846TIP3 H289602 11.175 2.831 11.689 0.4578 -1.3283 -0.2886 59847TIP3 OH289603 0.499 0.087 10.522 0.0193 0.1057 0.7652 59847TIP3 H189604 0.524 0.033 10.447 0.6975 -0.1953 1.1961 59847TIP3 H289605 0.573 0.080 10.582 0.5541 2.2458 0.4493 59848TIP3 OH289606 5.069 4.491 7.923 -0.5193 0.1789 -0.1605 59848TIP3 H189607 5.106 4.486 8.011 1.1775 -0.5614 -0.8687 59848TIP3 H289608 5.096 4.577 7.891 0.4700 -0.2751 -0.5972 59849TIP3 OH289609 6.301 0.958 14.782 0.0625 0.9289 -0.0484 59849TIP3 H189610 6.283 1.049 14.804 1.6229 1.3315 -0.2989 59849TIP3 H289611 6.329 0.918 14.865 -1.8736 0.2917 0.3560 59850TIP3 OH289612 3.527 9.886 10.271 -0.7885 0.0745 0.6444 59850TIP3 H189613 3.446 9.841 10.249 0.1470 -1.8744 0.9648 59850TIP3 H289614 3.567 9.832 10.339 1.3437 0.3027 -0.3290 59851TIP3 OH289615 7.989 2.775 9.095 0.6767 -0.1291 -0.2767 59851TIP3 H189616 7.981 2.759 9.189 0.0713 -0.2043 -0.3385 59851TIP3 H289617 8.061 2.837 9.088 -0.8559 1.8397 0.4628 59852TIP3 OH289618 3.714 4.561 13.964 0.6412 -0.4591 -0.2494 59852TIP3 H189619 3.739 4.473 13.939 -0.9575 -1.2070 0.6289 59852TIP3 H289620 3.760 4.618 13.902 2.7261 -1.8039 -0.0345 59853TIP3 OH289621 1.531 3.074 13.769 -0.3533 0.1079 -0.0209 59853TIP3 H189622 1.601 3.139 13.772 -0.9948 0.8397 -0.5749 59853TIP3 H289623 1.511 3.055 13.861 1.0028 -0.6072 0.1562 59854TIP3 OH289624 3.578 8.310 14.481 -0.3887 0.2158 0.4245 59854TIP3 H189625 3.543 8.341 14.397 -1.3324 -1.9676 -0.0652 59854TIP3 H289626 3.538 8.367 14.547 0.1006 1.7506 -0.5422 59855TIP3 OH289627 0.777 4.597 8.018 -0.0372 0.8005 0.3690 59855TIP3 H189628 0.754 4.667 7.957 1.4142 0.2044 -0.9446 59855TIP3 H289629 0.867 4.616 8.043 0.5066 -0.7528 -0.2888 59856TIP3 OH289630 5.651 11.306 9.187 -0.0355 -0.1232 -0.2723 59856TIP3 H189631 5.592 11.334 9.117 -3.2840 0.5840 2.5052 59856TIP3 H289632 5.594 11.265 9.252 2.9627 -1.8138 1.5171 59857TIP3 OH289633 7.140 11.264 11.927 0.1918 -0.3921 0.4986 59857TIP3 H189634 7.178 11.183 11.894 -0.2769 -0.5278 0.2890 59857TIP3 H289635 7.104 11.307 11.849 0.6287 0.1216 0.5737 59858TIP3 OH289636 1.049 4.923 11.333 -0.3078 -0.6411 0.4537 59858TIP3 H189637 1.120 4.897 11.391 -0.2352 -2.3252 -0.3471 59858TIP3 H289638 0.986 4.966 11.392 0.8761 -0.0321 1.3343 59859TIP3 OH289639 3.152 2.169 14.690 -0.4343 0.1303 0.0346 59859TIP3 H189640 3.142 2.078 14.662 -2.1758 0.4025 -0.3723 59859TIP3 H289641 3.246 2.186 14.684 0.1270 -2.0303 1.4180 59860TIP3 OH289642 2.902 8.443 13.785 0.4717 -0.6743 0.0510 59860TIP3 H189643 2.969 8.512 13.790 -1.8692 1.8924 -1.1677 59860TIP3 H289644 2.899 8.407 13.874 1.7036 0.9111 0.7968 59861TIP3 OH289645 7.905 6.293 9.977 0.2622 -0.4149 -0.1016 59861TIP3 H189646 7.914 6.377 10.023 0.3321 0.1729 -1.1555 59861TIP3 H289647 7.882 6.231 10.046 0.8079 0.3438 0.7973 59862TIP3 OH289648 5.157 4.869 10.371 0.4015 -0.0573 0.4034 59862TIP3 H189649 5.195 4.781 10.365 1.2043 0.3292 -0.3945 59862TIP3 H289650 5.109 4.880 10.289 2.4790 1.2186 -0.7112 59863TIP3 OH289651 8.369 2.672 11.886 -0.5326 0.1565 0.3194 59863TIP3 H189652 8.435 2.702 11.948 0.1313 -0.0013 -0.2905 59863TIP3 H289653 8.289 2.664 11.937 -0.5478 2.1654 0.6834 59864TIP3 OH289654 5.321 3.973 11.391 -0.5596 0.2707 -0.3704 59864TIP3 H189655 5.350 3.913 11.460 -0.9846 1.0868 0.5511 59864TIP3 H289656 5.394 4.034 11.380 -0.9040 0.7875 0.1377 59865TIP3 OH289657 8.313 9.828 10.706 -0.8911 -0.2999 -0.3088 59865TIP3 H189658 8.350 9.740 10.714 -0.0920 0.0883 0.4540 59865TIP3 H289659 8.387 9.883 10.681 -1.2565 0.2608 -0.1695 59866TIP3 OH289660 10.546 1.005 13.384 0.3222 -0.1148 0.1190 59866TIP3 H189661 10.527 1.081 13.440 -0.4506 -1.3475 1.6101 59866TIP3 H289662 10.574 1.043 13.301 0.9758 1.7938 1.1562 59867TIP3 OH289663 4.963 2.662 11.335 -0.6387 -0.2441 0.0695 59867TIP3 H189664 4.979 2.725 11.405 1.3062 1.2318 -1.5897 59867TIP3 H289665 4.870 2.674 11.314 -0.7288 0.8053 0.9639 59868TIP3 OH289666 3.388 0.457 13.500 -0.2895 0.4960 0.1306 59868TIP3 H189667 3.340 0.390 13.452 1.4238 -0.5588 -0.1613 59868TIP3 H289668 3.323 0.494 13.560 -1.7957 0.0445 -1.1569 59869TIP3 OH289669 5.224 1.865 10.259 -0.2714 0.2767 -0.3297 59869TIP3 H189670 5.158 1.824 10.202 -1.5356 0.7196 0.7858 59869TIP3 H289671 5.240 1.950 10.218 -1.2614 0.6441 0.0115 59870TIP3 OH289672 8.909 9.561 14.625 1.1380 -0.2525 -0.6721 59870TIP3 H189673 8.984 9.579 14.569 0.8761 -1.5036 -1.4646 59870TIP3 H289674 8.938 9.583 14.713 2.5073 -0.9079 -0.9398 59871TIP3 OH289675 3.043 6.793 13.790 0.4659 0.3254 0.3479 59871TIP3 H189676 3.127 6.838 13.788 1.4742 -1.3486 1.6825 59871TIP3 H289677 3.044 6.744 13.873 -2.6479 1.7600 1.3872 59872TIP3 OH289678 8.361 4.783 14.615 -0.0673 -0.0788 -0.0034 59872TIP3 H189679 8.277 4.822 14.590 0.4758 0.9678 -0.2333 59872TIP3 H289680 8.365 4.795 14.710 -0.1967 -0.1880 0.0173 59873TIP3 OH289681 1.126 11.089 13.934 0.1559 -0.4033 -0.0378 59873TIP3 H189682 1.088 11.056 13.852 1.0125 0.5064 -0.8261 59873TIP3 H289683 1.221 11.087 13.919 0.4928 -2.4928 1.8352 59874TIP3 OH289684 0.594 10.255 13.968 0.3542 -0.3898 0.8075 59874TIP3 H189685 0.516 10.297 13.932 -0.3211 -1.3380 1.1371 59874TIP3 H289686 0.666 10.311 13.940 -0.2625 -0.4412 -0.9932 59875TIP3 OH289687 10.353 5.663 11.821 0.2616 0.4607 0.6153 59875TIP3 H189688 10.294 5.730 11.856 2.7273 2.1196 1.8929 59875TIP3 H289689 10.358 5.597 11.891 0.0065 0.3685 0.5466 59876TIP3 OH289690 0.313 2.809 8.687 -0.1930 0.5082 -0.0910 59876TIP3 H189691 0.336 2.901 8.685 -0.4427 0.5640 -2.0668 59876TIP3 H289692 0.217 2.808 8.692 -0.1610 0.3347 0.6136 59877TIP3 OH289693 10.079 2.421 10.058 -0.3544 -0.2644 0.1661 59877TIP3 H189694 10.021 2.356 10.020 -0.6768 2.2707 -4.4352 59877TIP3 H289695 10.152 2.427 9.997 0.4366 2.5037 1.2038 59878TIP3 OH289696 10.941 2.648 11.277 0.3353 -0.5136 0.3655 59878TIP3 H189697 10.945 2.646 11.181 -1.8178 0.1057 0.2043 59878TIP3 H289698 11.029 2.670 11.304 0.6261 0.9619 -1.5721 59879TIP3 OH289699 9.273 9.527 12.914 0.4836 0.5626 -0.5693 59879TIP3 H189700 9.287 9.515 13.008 0.3204 2.1538 -0.3131 59879TIP3 H289701 9.356 9.499 12.874 1.0920 1.2326 0.1790 59880TIP3 OH289702 5.593 0.863 12.127 -0.3503 0.3905 -0.8215 59880TIP3 H189703 5.565 0.803 12.196 -1.0913 2.5712 0.9243 59880TIP3 H289704 5.684 0.839 12.109 -0.1215 -0.2361 0.9648 59881TIP3 OH289705 8.980 2.698 14.733 0.4116 -0.0831 -0.6255 59881TIP3 H189706 8.903 2.685 14.789 0.7054 0.9516 0.0365 59881TIP3 H289707 9.006 2.609 14.708 -0.2342 -0.5144 0.1871 59882TIP3 OH289708 7.273 0.502 11.255 -0.3335 -0.0597 -0.2959 59882TIP3 H189709 7.299 0.570 11.194 -1.5488 -0.2631 -1.0929 59882TIP3 H289710 7.178 0.496 11.245 -0.3063 -1.6075 0.0111 59883TIP3 OH289711 8.808 2.309 10.550 0.1242 -0.0913 0.1401 59883TIP3 H189712 8.720 2.315 10.586 -0.5148 0.6079 -1.4705 59883TIP3 H289713 8.864 2.350 10.616 -0.9296 0.7173 0.5531 59884TIP3 OH289714 2.876 6.297 14.265 -0.2600 0.4691 0.0604 59884TIP3 H189715 2.835 6.260 14.343 0.3026 -0.8530 -0.2422 59884TIP3 H289716 2.860 6.391 14.271 -0.6088 0.3306 1.5291 59885TIP3 OH289717 11.167 7.186 10.459 -0.0387 0.1301 0.5087 59885TIP3 H189718 11.156 7.218 10.549 1.0347 0.2222 0.6194 59885TIP3 H289719 11.136 7.257 10.404 2.0025 1.2869 0.7640 59886TIP3 OH289720 3.517 3.596 15.646 -0.0663 0.2751 -0.1414 59886TIP3 H189721 3.474 3.529 15.699 0.0096 1.8798 2.0839 59886TIP3 H289722 3.610 3.575 15.651 -0.0051 0.7374 0.8914 59887TIP3 OH289723 6.777 3.243 9.742 0.3569 -0.6435 -0.2648 59887TIP3 H189724 6.729 3.263 9.822 -0.4003 -2.2816 -0.2648 59887TIP3 H289725 6.858 3.294 9.749 0.7081 -1.3691 1.9834 59888TIP3 OH289726 1.255 5.379 13.741 0.4475 0.2571 -0.2088 59888TIP3 H189727 1.321 5.401 13.807 2.4099 1.1510 -2.3566 59888TIP3 H289728 1.272 5.287 13.719 -0.4130 -0.1394 0.6779 59889TIP3 OH289729 9.542 0.172 10.245 -0.1329 -0.1593 -0.1625 59889TIP3 H189730 9.506 0.115 10.177 0.4499 1.2744 -1.7433 59889TIP3 H289731 9.636 0.172 10.228 0.1908 -0.7571 1.4627 59890TIP3 OH289732 9.188 4.288 9.808 -0.7017 0.2612 0.6448 59890TIP3 H189733 9.128 4.215 9.793 -2.1122 1.4540 0.3290 59890TIP3 H289734 9.273 4.246 9.824 -1.6158 -1.4682 1.1830 59891TIP3 OH289735 6.068 10.672 10.774 -0.0142 -0.2820 -0.1098 59891TIP3 H189736 6.018 10.743 10.815 -1.2759 -1.3982 0.3762 59891TIP3 H289737 6.099 10.709 10.692 -1.3391 0.6019 -0.2570 59892TIP3 OH289738 10.111 0.113 14.537 0.0257 0.2765 -0.3199 59892TIP3 H189739 10.201 0.093 14.514 0.2288 -0.2628 0.8353 59892TIP3 H289740 10.109 0.109 14.633 -1.1133 0.7596 -0.2991 59893TIP3 OH289741 9.509 2.958 14.596 0.1497 0.2912 -0.6115 59893TIP3 H189742 9.588 3.002 14.565 0.0779 1.4240 0.7086 59893TIP3 H289743 9.502 2.983 14.688 0.3022 -2.8294 0.3544 59894TIP3 OH289744 0.647 7.189 12.044 0.3832 0.6209 0.0297 59894TIP3 H189745 0.561 7.187 12.086 -0.5726 0.8603 -1.8191 59894TIP3 H289746 0.708 7.167 12.114 -1.2451 -0.3307 1.2313 59895TIP3 OH289747 4.343 3.604 12.059 0.3904 0.1515 -0.0455 59895TIP3 H189748 4.432 3.575 12.079 0.5009 1.5245 1.7021 59895TIP3 H289749 4.346 3.699 12.070 -0.6877 0.5387 -2.5400 59896TIP3 OH289750 0.499 4.467 11.572 -0.5688 -0.2199 0.4038 59896TIP3 H189751 0.587 4.463 11.609 -1.2184 -0.5445 1.9559 59896TIP3 H289752 0.505 4.417 11.490 0.8031 0.2280 0.2024 59897TIP3 OH289753 4.297 11.028 13.751 -0.7151 -0.2678 -0.1134 59897TIP3 H189754 4.353 11.099 13.783 -0.6580 -0.0128 -0.7713 59897TIP3 H289755 4.281 10.974 13.828 -0.5472 0.3179 0.3389 59898TIP3 OH289756 3.603 3.270 8.749 0.0208 0.0131 0.2814 59898TIP3 H189757 3.553 3.333 8.803 -0.3012 -0.7768 0.9262 59898TIP3 H289758 3.537 3.207 8.720 0.7319 -1.5416 1.8544 59899TIP3 OH289759 7.247 8.391 14.202 -0.1421 0.1885 1.0077 59899TIP3 H189760 7.217 8.439 14.280 -1.5034 2.2859 -0.6929 59899TIP3 H289761 7.187 8.419 14.132 0.8550 -1.8252 -0.7657 59900TIP3 OH289762 4.688 0.694 9.770 0.6557 0.1599 0.1447 59900TIP3 H189763 4.655 0.712 9.858 1.2617 -2.4528 1.0061 59900TIP3 H289764 4.611 0.697 9.714 0.0901 0.8528 0.9438 59901TIP3 OH289765 5.712 9.034 10.566 0.0734 -0.7273 0.0006 59901TIP3 H189766 5.656 8.958 10.584 -1.3104 0.6704 1.9372 59901TIP3 H289767 5.658 9.090 10.509 0.2693 -0.2577 0.2741 59902TIP3 OH289768 10.624 10.038 12.759 -0.0209 0.2303 0.0555 59902TIP3 H189769 10.663 10.042 12.846 -0.4132 0.6766 0.2152 59902TIP3 H289770 10.537 10.000 12.773 -0.4020 1.0464 -0.0182 59903TIP3 OH289771 8.085 9.535 8.483 0.9956 0.0058 0.5946 59903TIP3 H189772 8.079 9.537 8.387 -0.0805 1.5024 0.6502 59903TIP3 H289773 8.040 9.615 8.511 0.7143 -0.7429 2.3866 59904TIP3 OH289774 4.557 1.724 15.303 -0.8162 -0.1671 0.3641 59904TIP3 H189775 4.628 1.661 15.291 -0.1065 1.0098 -2.3906 59904TIP3 H289776 4.483 1.687 15.255 0.2634 1.8952 -3.3049 59905TIP3 OH289777 3.637 11.099 14.104 -0.2510 0.3167 -0.2619 59905TIP3 H189778 3.676 11.027 14.054 0.0842 0.5938 -0.3943 59905TIP3 H289779 3.696 11.113 14.178 1.0637 2.1477 -1.5873 59906TIP3 OH289780 4.914 0.568 11.934 -0.4539 -0.1645 1.0721 59906TIP3 H189781 5.008 0.551 11.924 0.7079 3.4527 3.8245 59906TIP3 H289782 4.892 0.531 12.020 -0.8983 1.2081 1.5669 59907TIP3 OH289783 0.796 10.656 12.298 -0.4979 0.3828 0.2235 59907TIP3 H189784 0.829 10.570 12.272 -1.7933 -0.5511 1.5068 59907TIP3 H289785 0.839 10.717 12.238 2.0464 -0.9128 0.5942 59908TIP3 OH289786 8.715 4.362 12.592 -0.2996 0.2795 0.2833 59908TIP3 H189787 8.645 4.383 12.654 -0.4604 -0.5942 0.4108 59908TIP3 H289788 8.670 4.340 12.511 -0.2134 -0.6189 0.4605 59909TIP3 OH289789 8.597 11.393 9.739 0.8985 -0.2056 -0.2462 59909TIP3 H189790 8.566 11.349 9.660 -0.3829 0.7242 -0.3026 59909TIP3 H289791 8.577 11.486 9.723 1.1542 0.0604 0.9264 59910TIP3 OH289792 1.091 4.639 11.463 -0.2546 -0.4017 -0.0112 59910TIP3 H189793 1.149 4.623 11.537 -2.0278 -2.1766 1.0935 59910TIP3 H289794 1.040 4.716 11.490 -2.0513 -2.0190 1.4567 59911TIP3 OH289795 4.942 7.532 14.742 0.0560 -0.4597 -0.6259 59911TIP3 H189796 4.930 7.441 14.717 1.6262 -1.0100 0.4929 59911TIP3 H289797 4.977 7.529 14.831 1.1292 1.1840 -0.9358 59912TIP3 OH289798 5.882 0.344 12.609 0.0102 -0.3621 -0.1120 59912TIP3 H189799 5.832 0.267 12.635 0.4825 -0.4404 0.6165 59912TIP3 H289800 5.966 0.335 12.655 -0.0116 0.6932 0.1692 59913TIP3 OH289801 1.721 7.840 14.334 0.0560 -0.1688 -0.2368 59913TIP3 H189802 1.670 7.825 14.255 0.4605 0.4783 -0.6360 59913TIP3 H289803 1.809 7.861 14.302 0.4283 -0.7031 0.4131 59914TIP3 OH289804 0.903 0.544 9.859 -0.0157 0.2101 0.4187 59914TIP3 H189805 0.900 0.639 9.847 -1.1830 0.1962 0.4614 59914TIP3 H289806 0.951 0.511 9.783 -0.3159 0.7744 -0.0232 59915TIP3 OH289807 2.113 5.295 12.565 0.4321 -0.0681 1.0630 59915TIP3 H189808 2.177 5.292 12.494 0.3797 -0.1362 1.0191 59915TIP3 H289809 2.053 5.366 12.540 0.7275 0.2748 1.3100 59916TIP3 OH289810 5.079 9.312 12.933 0.1439 0.8154 0.7929 59916TIP3 H189811 5.049 9.401 12.952 -2.7487 -0.2906 1.9695 59916TIP3 H289812 5.012 9.276 12.875 0.1921 -1.2035 1.9177 59917TIP3 OH289813 8.287 3.142 10.420 0.0920 0.7113 -0.0660 59917TIP3 H189814 8.377 3.143 10.387 -0.2341 -2.4306 -1.4416 59917TIP3 H289815 8.278 3.055 10.460 -1.5197 2.0263 2.7126 59918TIP3 OH289816 3.755 2.271 14.000 -0.1125 -0.2673 0.5481 59918TIP3 H189817 3.766 2.185 14.041 -0.5356 -0.9425 -0.7061 59918TIP3 H289818 3.755 2.254 13.906 -0.6691 1.0503 0.2794 59919TIP3 OH289819 8.251 3.958 10.272 0.2668 0.1172 -0.4916 59919TIP3 H189820 8.282 3.926 10.357 0.7243 -0.9495 -1.0429 59919TIP3 H289821 8.172 4.008 10.293 -0.3672 -1.2274 0.4225 59920TIP3 OH289822 11.368 11.260 8.401 0.1152 0.1396 -0.6751 59920TIP3 H189823 11.390 11.181 8.352 -0.8406 -0.5751 0.0049 59920TIP3 H289824 11.311 11.310 8.342 -2.0170 -1.2736 0.0630 59921TIP3 OH289825 1.505 10.995 11.394 -0.2483 -0.3594 -0.3119 59921TIP3 H189826 1.485 11.015 11.485 0.2625 0.7733 -0.4279 59921TIP3 H289827 1.515 10.900 11.391 -0.8792 -0.4712 0.6789 59922TIP3 OH289828 3.821 7.469 13.906 0.0775 -0.1416 -0.1205 59922TIP3 H189829 3.748 7.478 13.844 -0.9939 0.2322 1.1401 59922TIP3 H289830 3.896 7.505 13.860 -0.7161 0.2492 -1.1560 59923TIP3 OH289831 1.900 1.828 14.673 -0.3045 -0.0118 0.3471 59923TIP3 H189832 1.827 1.767 14.659 2.0098 -2.8164 -0.3824 59923TIP3 H289833 1.940 1.837 14.587 -1.4998 4.0654 0.0184 59924TIP3 OH289834 7.977 9.729 14.780 0.8445 0.0542 -0.3616 59924TIP3 H189835 7.907 9.788 14.752 1.3870 1.0053 0.2347 59924TIP3 H289836 7.954 9.706 14.870 0.7314 -0.5156 -0.5299 59925TIP3 OH289837 6.832 4.319 13.974 -0.2185 -0.1560 -0.0719 59925TIP3 H189838 6.880 4.344 13.895 -0.3074 0.5280 0.0872 59925TIP3 H289839 6.826 4.399 14.025 -0.3121 -0.5561 0.5543 59926TIP3 OH289840 6.293 5.412 10.158 -0.1425 0.5810 -0.2485 59926TIP3 H189841 6.381 5.443 10.182 0.8535 -2.4160 0.3786 59926TIP3 H289842 6.300 5.395 10.064 0.1144 -0.0806 -0.1149 59927TIP3 OH289843 9.577 3.493 13.189 -0.3729 -0.6999 -0.3284 59927TIP3 H189844 9.546 3.478 13.278 1.6587 -0.6948 0.4471 59927TIP3 H289845 9.540 3.577 13.164 -0.0777 -0.1511 0.9755 59928TIP3 OH289846 10.043 2.817 10.594 -0.4569 0.1276 0.0104 59928TIP3 H189847 10.012 2.862 10.516 2.5853 0.7209 -1.0089 59928TIP3 H289848 10.133 2.847 10.604 0.8878 -3.6460 0.8608 59929TIP3 OH289849 8.569 0.212 13.207 -0.3546 0.1686 0.3885 59929TIP3 H189850 8.644 0.219 13.266 -0.5099 -1.2733 0.7885 59929TIP3 H289851 8.597 0.150 13.140 -1.3044 -0.6690 0.7506 59930TIP3 OH289852 5.108 7.849 14.413 0.5993 0.2545 0.9053 59930TIP3 H189853 5.128 7.830 14.321 0.7171 -0.3566 1.0493 59930TIP3 H289854 5.065 7.934 14.412 -0.2618 -0.1702 0.1735 59931TIP3 OH289855 2.412 0.041 11.064 0.1151 0.6816 0.7057 59931TIP3 H189856 2.333 0.034 11.118 0.8273 1.5216 1.8996 59931TIP3 H289857 2.473 0.092 11.118 1.3890 0.2405 -0.2891 59932TIP3 OH289858 5.246 1.894 14.445 -0.3130 -0.4884 0.3298 59932TIP3 H189859 5.278 1.984 14.454 0.0406 -0.5822 0.0620 59932TIP3 H289860 5.321 1.846 14.409 -0.5479 -0.8568 0.3284 59933TIP3 OH289861 6.128 6.034 9.563 -0.5102 -0.0144 -0.0734 59933TIP3 H189862 6.063 5.965 9.563 -0.6358 0.1007 0.6988 59933TIP3 H289863 6.093 6.101 9.621 -0.7778 1.0712 -1.4314 59934TIP3 OH289864 8.176 1.733 9.761 -0.0564 -0.1614 -0.0404 59934TIP3 H189865 8.226 1.814 9.751 -0.7445 0.1974 -0.7149 59934TIP3 H289866 8.102 1.744 9.701 -1.5728 -0.1846 1.7586 59935TIP3 OH289867 4.506 2.584 10.227 -0.1752 0.1589 0.1803 59935TIP3 H189868 4.458 2.568 10.309 0.9036 -1.3296 0.5619 59935TIP3 H289869 4.568 2.654 10.250 -1.5008 1.4747 -0.0799 59936TIP3 OH289870 10.657 9.065 11.838 -0.3141 -0.0757 0.6753 59936TIP3 H189871 10.706 9.144 11.862 -0.2385 0.5052 -1.2318 59936TIP3 H289872 10.725 8.998 11.828 -0.3273 -0.2707 1.8280 59937TIP3 OH289873 7.726 5.271 13.378 0.2699 -0.3053 0.0423 59937TIP3 H189874 7.699 5.190 13.335 -0.9198 -0.6469 1.3660 59937TIP3 H289875 7.697 5.262 13.468 0.9574 1.2098 0.4556 59938TIP3 OH289876 11.169 7.785 11.282 0.3136 -0.4252 0.1388 59938TIP3 H189877 11.174 7.792 11.378 0.3978 -0.8503 0.1648 59938TIP3 H289878 11.257 7.758 11.255 0.0980 -1.0165 0.0048 59939TIP3 OH289879 1.802 3.101 12.170 0.5925 -0.4506 -0.2020 59939TIP3 H189880 1.707 3.088 12.160 0.5207 -0.8725 0.8547 59939TIP3 H289881 1.841 3.020 12.137 0.4198 -1.3450 1.6105 59940TIP3 OH289882 4.298 7.988 14.121 0.0640 -0.2313 -0.4780 59940TIP3 H189883 4.248 8.048 14.065 0.3622 0.2904 -0.1900 59940TIP3 H289884 4.285 7.902 14.080 1.9702 0.3898 -2.6339 59941TIP3 OH289885 5.266 0.341 13.307 0.4504 0.6227 -0.4849 59941TIP3 H189886 5.192 0.399 13.327 -2.2390 -2.6354 0.1552 59941TIP3 H289887 5.296 0.311 13.393 -0.2509 -1.1018 -0.7932 59942TIP3 OH289888 11.336 9.421 11.401 0.0315 0.1437 -0.5188 59942TIP3 H189889 11.340 9.512 11.431 1.0479 0.9239 -2.7547 59942TIP3 H289890 11.242 9.402 11.393 -0.2325 0.4192 1.4207 59943TIP3 OH289891 0.512 5.604 11.146 0.0318 -0.4331 0.1081 59943TIP3 H189892 0.591 5.585 11.198 -1.3626 -0.2734 2.4252 59943TIP3 H289893 0.494 5.522 11.100 0.9515 -0.8150 0.4066 59944TIP3 OH289894 4.705 8.322 12.589 0.1485 0.0115 0.1197 59944TIP3 H189895 4.745 8.391 12.643 0.3490 0.1612 -0.2172 59944TIP3 H289896 4.618 8.356 12.569 0.9268 1.0966 -1.7063 59945TIP3 OH289897 3.091 3.011 11.644 0.0774 -0.0248 0.0801 59945TIP3 H189898 3.135 3.014 11.729 1.0606 2.0953 -0.4274 59945TIP3 H289899 3.137 2.941 11.596 0.4757 -0.2705 0.8032 59946TIP3 OH289900 1.127 4.253 13.643 -0.2034 -0.0297 0.5578 59946TIP3 H189901 1.071 4.317 13.599 -0.7250 -1.2943 -0.6765 59946TIP3 H289902 1.115 4.271 13.736 -1.7016 0.5416 0.2791 59947TIP3 OH289903 4.508 0.263 10.348 -0.0964 -0.3214 -0.3611 59947TIP3 H189904 4.421 0.303 10.338 -0.4845 -1.2627 -0.8903 59947TIP3 H289905 4.569 0.331 10.319 -0.8084 -0.4477 -2.3147 59948TIP3 OH289906 6.062 2.530 13.519 -0.1856 -0.3501 0.1582 59948TIP3 H189907 6.154 2.504 13.522 -0.4877 -1.4432 0.5367 59948TIP3 H289908 6.051 2.571 13.433 -0.3545 -4.2662 -1.9101 59949TIP3 OH289909 5.207 2.154 14.114 0.5296 0.1063 0.0628 59949TIP3 H189910 5.219 2.185 14.204 -2.5859 -0.6128 0.8599 59949TIP3 H289911 5.243 2.065 14.115 0.0387 -0.0982 0.7887 59950TIP3 OH289912 7.934 4.125 11.071 -0.1251 -0.2274 0.6651 59950TIP3 H189913 7.974 4.131 11.157 0.7302 -0.2861 0.2820 59950TIP3 H289914 7.843 4.151 11.085 -0.2786 -1.2705 1.7733 59951TIP3 OH289915 6.134 0.185 11.673 0.0706 -0.7318 -0.3876 59951TIP3 H189916 6.177 0.257 11.718 -1.8926 1.1200 -1.3410 59951TIP3 H289917 6.178 0.180 11.588 0.5233 -0.9910 -0.1418 59952TIP3 OH289918 9.050 7.161 10.203 -0.8086 0.6311 -0.4821 59952TIP3 H189919 8.968 7.127 10.167 -0.3537 -0.0327 -0.8998 59952TIP3 H289920 9.035 7.163 10.298 -1.2134 0.2525 -0.5351 59953TIP3 OH289921 9.379 6.347 14.453 0.2894 0.7122 0.2160 59953TIP3 H189922 9.428 6.378 14.530 3.1901 0.2195 -1.2781 59953TIP3 H289923 9.445 6.304 14.399 -1.8185 0.2698 -2.1728 59954TIP3 OH289924 2.291 2.084 13.091 -0.1018 0.2278 0.3988 59954TIP3 H189925 2.370 2.086 13.036 0.0576 3.5397 0.5397 59954TIP3 H289926 2.323 2.063 13.179 0.0761 -1.8470 -0.1051 59955TIP3 OH289927 2.500 4.772 11.833 0.0107 -0.4497 0.1604 59955TIP3 H189928 2.596 4.772 11.839 0.0287 -0.5114 -0.1107 59955TIP3 H289929 2.471 4.764 11.923 0.2441 1.4529 0.4473 59956TIP3 OH289930 2.094 0.515 13.050 0.2079 0.0356 0.0253 59956TIP3 H189931 2.076 0.423 13.066 2.1525 -0.7238 -1.7748 59956TIP3 H289932 2.189 0.523 13.060 0.2496 1.5232 -1.2033 59957TIP3 OH289933 5.257 3.574 14.941 -0.7172 -0.5867 0.3193 59957TIP3 H189934 5.296 3.637 14.880 -3.2861 -1.5501 -2.6386 59957TIP3 H289935 5.306 3.493 14.926 -2.2176 -1.2091 -1.7424 59958TIP3 OH289936 9.838 1.004 10.611 -0.5719 0.0016 0.4655 59958TIP3 H189937 9.791 1.079 10.648 -1.2698 -0.2920 0.1840 59958TIP3 H289938 9.824 0.933 10.673 1.1084 0.3971 1.3662 59959TIP3 OH289939 6.929 5.089 12.651 -0.1736 -0.5826 0.0641 59959TIP3 H189940 7.019 5.059 12.659 -0.6629 -2.2367 -0.3008 59959TIP3 H289941 6.879 5.033 12.709 -1.1362 -0.5274 -0.6792 59960TIP3 OH289942 5.603 9.338 12.731 0.1965 0.5607 -0.1029 59960TIP3 H189943 5.693 9.331 12.701 0.8071 -0.6567 1.8692 59960TIP3 H289944 5.562 9.255 12.707 0.3757 0.0336 1.3544 59961TIP3 OH289945 3.942 7.194 11.895 0.3217 0.3007 -0.1994 59961TIP3 H189946 4.022 7.242 11.872 0.6406 0.3003 0.8539 59961TIP3 H289947 3.893 7.188 11.813 0.1004 2.7435 -0.3228 59962TIP3 OH289948 10.813 9.077 9.693 0.5464 -0.2541 0.1674 59962TIP3 H189949 10.835 8.990 9.725 0.5703 -0.6353 -0.8619 59962TIP3 H289950 10.728 9.067 9.652 0.0834 0.4379 0.9128 59963TIP3 OH289951 6.951 8.036 9.726 0.1232 0.0439 0.3422 59963TIP3 H189952 6.909 8.055 9.641 -0.4987 -0.2717 0.5687 59963TIP3 H289953 6.891 7.975 9.768 -0.6536 1.8040 1.9112 59964TIP3 OH289954 1.358 1.041 14.321 0.1017 0.3883 -0.0526 59964TIP3 H189955 1.334 0.948 14.326 0.2517 0.3842 0.7374 59964TIP3 H289956 1.440 1.042 14.273 1.2917 -0.1409 1.8366 59965TIP3 OH289957 1.275 2.074 7.548 0.7682 -0.2586 -0.0378 59965TIP3 H189958 1.208 2.029 7.497 0.1241 1.4829 -0.8201 59965TIP3 H289959 1.357 2.055 7.502 0.5451 -0.8035 -0.2162 59966TIP3 OH289960 0.529 4.494 14.783 -0.0125 -0.4197 -0.2719 59966TIP3 H189961 0.447 4.543 14.775 1.3589 2.3558 1.3030 59966TIP3 H289962 0.527 4.456 14.871 1.0863 1.2069 0.5051 59967TIP3 OH289963 9.940 0.788 11.440 0.0709 0.0432 -0.3911 59967TIP3 H189964 9.922 0.846 11.514 -0.3595 -0.2120 -0.2877 59967TIP3 H289965 9.982 0.844 11.375 0.7831 0.1928 0.1842 59968TIP3 OH289966 2.156 11.245 11.776 0.3885 -0.4270 -0.4422 59968TIP3 H189967 2.120 11.183 11.713 0.2012 -0.0538 -0.7048 59968TIP3 H289968 2.096 11.319 11.774 -0.0219 -0.7069 0.7059 59969TIP3 OH289969 1.973 6.478 8.350 0.3738 -0.1499 0.3642 59969TIP3 H189970 2.065 6.450 8.353 0.5815 0.5039 0.2706 59969TIP3 H289971 1.966 6.528 8.268 -0.0414 -0.1042 0.4244 59970TIP3 OH289972 10.822 1.229 13.097 0.6342 -0.7569 -0.2398 59970TIP3 H189973 10.837 1.317 13.065 1.6989 -0.7657 0.2056 59970TIP3 H289974 10.829 1.236 13.192 -0.7767 -1.0524 -0.0888 59971TIP3 OH289975 7.838 0.327 14.117 -0.3144 -0.3058 -0.8803 59971TIP3 H189976 7.766 0.300 14.174 -0.3803 -0.2746 -0.9482 59971TIP3 H289977 7.871 0.246 14.080 0.1712 -0.3967 -0.2768 59972TIP3 OH289978 5.797 7.575 11.262 -0.7857 -0.1467 0.5683 59972TIP3 H189979 5.772 7.515 11.192 -0.1855 -1.1810 1.2037 59972TIP3 H289980 5.739 7.552 11.335 -2.2752 1.7711 0.0579 59973TIP3 OH289981 5.542 2.097 12.698 0.0981 0.0389 0.0713 59973TIP3 H189982 5.476 2.031 12.679 0.2378 0.1168 -0.7043 59973TIP3 H289983 5.531 2.115 12.792 -1.1650 0.2576 -0.0935 59974TIP3 OH289984 3.659 11.313 13.212 0.3384 0.3775 0.5130 59974TIP3 H189985 3.702 11.249 13.156 -3.3458 -1.7362 -0.2468 59974TIP3 H289986 3.626 11.380 13.152 0.6541 0.7915 0.7965 59975TIP3 OH289987 4.058 0.616 11.697 0.0925 0.1253 0.2347 59975TIP3 H189988 4.001 0.575 11.631 -1.0844 0.1232 1.2240 59975TIP3 H289989 4.077 0.545 11.759 -0.1743 0.5452 0.7952 59976TIP3 OH289990 6.240 2.176 13.971 -0.0669 0.2475 -0.5714 59976TIP3 H189991 6.260 2.133 14.055 -1.6692 0.6803 0.0782 59976TIP3 H289992 6.314 2.235 13.956 0.7688 -0.6251 -0.0159 59977TIP3 OH289993 10.125 3.600 11.618 -0.0596 -0.2286 0.4569 59977TIP3 H189994 10.105 3.676 11.563 0.6793 -0.4992 -0.1970 59977TIP3 H289995 10.148 3.638 11.703 1.8832 0.4184 -0.2963 59978TIP3 OH289996 1.849 0.941 8.320 -0.5422 0.3634 -0.0082 59978TIP3 H189997 1.889 0.961 8.404 1.1545 -0.1784 -0.6469 59978TIP3 H289998 1.918 0.957 8.255 -2.2790 2.3846 -1.5073 59979TIP3 OH289999 8.581 5.686 12.242 0.0124 0.1753 0.4994 59979TIP3 H190000 8.497 5.651 12.212 -0.5851 2.3928 -0.6824 59979TIP3 H290001 8.576 5.780 12.221 2.6274 0.4461 0.7652 59980TIP3 OH290002 8.021 9.344 11.762 -0.2578 0.4931 0.4107 59980TIP3 H190003 7.989 9.413 11.821 -0.7855 0.5846 0.0136 59980TIP3 H290004 8.015 9.264 11.814 1.0891 0.8397 1.1509 59981TIP3 OH290005 4.056 0.149 9.745 -0.0248 0.0488 0.6677 59981TIP3 H190006 4.014 0.223 9.789 0.8216 0.3341 1.0203 59981TIP3 H290007 4.142 0.182 9.718 0.2560 -0.7209 0.5878 59982TIP3 OH290008 4.584 9.715 12.912 0.0177 -0.6800 -0.6732 59982TIP3 H190009 4.623 9.715 12.999 1.2849 2.7823 -1.1011 59982TIP3 H290010 4.652 9.680 12.855 -0.1581 -1.2766 -0.5233 59983TIP3 OH290011 6.177 3.588 12.771 0.0498 0.2186 0.2321 59983TIP3 H190012 6.167 3.533 12.848 -0.2120 0.8465 0.6475 59983TIP3 H290013 6.090 3.590 12.731 0.2606 -0.3787 -0.2717 59984TIP3 OH290014 1.575 3.510 13.940 -0.1492 0.2866 -0.0826 59984TIP3 H190015 1.507 3.526 13.873 -0.2352 0.9480 0.1562 59984TIP3 H290016 1.535 3.541 14.021 -0.6512 -1.9154 0.5847 59985TIP3 OH290017 5.722 6.030 15.152 -0.0555 0.2323 -0.0360 59985TIP3 H190018 5.633 5.995 15.152 -0.4579 1.2198 -0.2826 59985TIP3 H290019 5.733 6.069 15.238 0.5862 -0.9313 0.4373 59986TIP3 OH290020 8.057 4.676 15.339 0.6763 -0.5541 -0.4476 59986TIP3 H190021 8.150 4.658 15.322 0.5437 -1.3961 -0.3214 59986TIP3 H290022 8.020 4.691 15.252 1.2084 1.2496 -0.3893 59987TIP3 OH290023 3.737 6.658 14.080 0.0525 -0.0073 -0.3173 59987TIP3 H190024 3.683 6.736 14.075 0.8574 0.7163 1.3913 59987TIP3 H290025 3.825 6.691 14.100 0.5128 -1.3126 -0.0893 59988TIP3 OH290026 5.005 11.111 12.709 0.0445 0.7416 -0.1631 59988TIP3 H190027 5.045 11.035 12.751 -0.0327 0.6057 -0.3383 59988TIP3 H290028 5.002 11.090 12.616 0.8321 1.3187 -0.3352 59989TIP3 OH290029 8.891 0.517 12.518 -0.5679 0.5355 -0.5657 59989TIP3 H190030 8.891 0.570 12.598 0.4738 -0.1903 -0.0559 59989TIP3 H290031 8.863 0.577 12.449 -1.2533 1.2411 0.2993 59990TIP3 OH290032 3.444 1.095 12.939 -0.8205 0.1752 -0.1889 59990TIP3 H190033 3.449 1.000 12.949 0.0789 0.4174 3.0138 59990TIP3 H290034 3.531 1.122 12.911 -1.1495 0.0820 -1.3585 59991TIP3 OH290035 9.384 2.466 14.060 0.3702 0.3518 -0.2532 59991TIP3 H190036 9.416 2.521 14.132 -3.9521 0.8042 1.6242 59991TIP3 H290037 9.424 2.381 14.075 2.3194 1.3330 0.5133 59992TIP3 OH290038 0.724 3.559 13.245 0.3213 0.1508 0.0464 59992TIP3 H190039 0.721 3.508 13.325 0.6527 -0.6553 -0.4407 59992TIP3 H290040 0.699 3.648 13.271 -0.3805 -0.2850 0.8825 59993TIP3 OH290041 8.099 11.188 13.522 -0.5893 -0.4732 -0.3634 59993TIP3 H190042 8.160 11.246 13.477 0.8635 -1.1250 0.7078 59993TIP3 H290043 8.020 11.189 13.467 0.7517 -0.4790 -2.3951 59994TIP3 OH290044 1.312 6.577 7.924 0.0781 0.2295 -0.5171 59994TIP3 H190045 1.281 6.541 7.841 0.8363 -1.0058 -0.2817 59994TIP3 H290046 1.379 6.641 7.899 0.2462 -0.0756 -0.8596 59995TIP3 OH290047 5.597 0.456 13.249 0.1352 -0.1012 -0.1055 59995TIP3 H190048 5.669 0.444 13.311 -0.2578 -0.0036 0.3715 59995TIP3 H290049 5.532 0.508 13.296 -0.5917 -0.8546 -0.2513 59996TIP3 OH290050 6.470 10.000 13.984 0.0171 -0.3965 0.4821 59996TIP3 H190051 6.501 10.057 13.914 0.3203 -1.3386 -0.1656 59996TIP3 H290052 6.495 9.912 13.957 -0.2691 -0.8316 1.5585 59997TIP3 OH290053 5.207 7.130 14.827 0.1526 0.4114 0.7537 59997TIP3 H190054 5.264 7.206 14.821 -0.6539 1.0312 0.8220 59997TIP3 H290055 5.133 7.159 14.880 -0.6604 -0.1027 -0.0679 59998TIP3 OH290056 1.513 3.446 12.119 -0.0940 -0.4888 -0.0591 59998TIP3 H190057 1.474 3.533 12.129 -1.3995 -1.0980 0.4359 59998TIP3 H290058 1.522 3.435 12.024 -0.7677 -0.1698 -0.1666 59999TIP3 OH290059 5.655 9.571 11.618 -0.1599 -0.1019 0.3044 59999TIP3 H190060 5.593 9.604 11.683 0.6994 0.3055 0.9323 59999TIP3 H290061 5.655 9.637 11.549 -0.3998 -0.0876 0.3177 60000TIP3 OH290062 5.100 7.285 11.203 0.0432 0.3790 -0.0268 60000TIP3 H190063 5.095 7.241 11.287 -0.0714 2.3676 1.0724 60000TIP3 H290064 5.145 7.223 11.146 0.4299 -0.8891 1.5873 60001TIP3 OH290065 0.661 1.368 13.684 0.3366 0.3949 0.2001 60001TIP3 H190066 0.716 1.299 13.722 -0.3479 -0.0387 0.4313 60001TIP3 H290067 0.722 1.427 13.640 0.9850 -0.0486 0.4972 60002TIP3 OH290068 10.164 11.176 12.176 -0.7894 0.0917 0.5875 60002TIP3 H190069 10.079 11.131 12.178 -0.2734 -0.9343 0.1538 60002TIP3 H290070 10.142 11.268 12.161 -1.8798 0.0185 1.5907 60003TIP3 OH290071 0.886 10.678 10.724 -0.3740 -0.4179 -0.2492 60003TIP3 H190072 0.912 10.587 10.739 -0.3521 -0.3887 -0.1080 60003TIP3 H290073 0.874 10.715 10.811 -3.5769 -1.1812 -0.2555 60004TIP3 OH290074 0.934 0.392 14.204 0.1618 -0.3900 -0.2504 60004TIP3 H190075 0.858 0.335 14.199 0.6259 -0.9348 -1.4205 60004TIP3 H290076 0.913 0.454 14.273 -2.2980 0.8306 -1.9350 60005TIP3 OH290077 10.605 2.215 10.793 0.1475 0.7168 0.2162 60005TIP3 H190078 10.582 2.293 10.843 -5.0779 0.0293 -0.5348 60005TIP3 H290079 10.649 2.249 10.714 0.5296 2.5694 1.1758 60006TIP3 OH290080 7.150 3.619 12.283 0.0743 -0.5354 0.0349 60006TIP3 H190081 7.220 3.604 12.219 -0.2786 -1.2767 -0.1931 60006TIP3 H290082 7.190 3.599 12.368 0.5687 0.5323 0.0725 60007TIP3 OH290083 7.377 7.226 14.311 -0.3340 -0.3129 -0.5062 60007TIP3 H190084 7.339 7.148 14.353 0.5568 -1.7123 -2.1769 60007TIP3 H290085 7.424 7.270 14.382 -0.5411 -1.4883 0.4050 60008TIP3 OH290086 6.245 10.407 11.401 -0.2406 0.2448 -0.0382 60008TIP3 H190087 6.265 10.459 11.479 -0.3299 -0.4404 0.4536 60008TIP3 H290088 6.249 10.316 11.431 1.4029 -0.1190 -1.2261 60009TIP3 OH290089 11.052 1.113 15.475 0.2353 0.3797 0.1694 60009TIP3 H190090 11.072 1.194 15.521 1.0646 -0.1806 0.8190 60009TIP3 H290091 10.967 1.086 15.509 1.3736 -0.6818 2.3770 60010TIP3 OH290092 3.149 8.806 9.453 -0.1476 0.1698 -0.2662 60010TIP3 H190093 3.163 8.821 9.360 1.2449 1.2385 0.0833 60010TIP3 H290094 3.176 8.715 9.467 -0.3645 0.0024 -0.8798 60011TIP3 OH290095 11.128 10.637 12.482 -0.2199 0.0164 0.0455 60011TIP3 H190096 11.067 10.702 12.449 -1.5202 -1.5624 -0.8397 60011TIP3 H290097 11.124 10.566 12.418 1.0488 -0.9817 1.0204 60012TIP3 OH290098 6.904 8.473 9.660 -0.5346 0.8187 0.2428 60012TIP3 H190099 6.855 8.550 9.686 -2.7483 -0.0670 -1.0116 60012TIP3 H290100 6.837 8.405 9.648 1.3502 -1.5035 1.8724 60013TIP3 OH290101 8.943 9.201 12.756 -0.0867 0.2096 -0.2382 60013TIP3 H190102 8.966 9.115 12.719 -1.5520 0.1385 -1.0659 60013TIP3 H290103 9.001 9.263 12.711 1.3620 -0.3550 0.7503 60014TIP3 OH290104 8.411 4.911 12.485 0.3418 0.6793 -0.6575 60014TIP3 H190105 8.393 4.962 12.406 1.5609 0.3345 -1.1709 60014TIP3 H290106 8.386 4.970 12.557 0.4867 1.5040 -1.2682 60015TIP3 OH290107 9.468 0.461 13.068 -0.7706 0.4426 0.4267 60015TIP3 H190108 9.469 0.402 13.143 1.9992 -0.4828 -0.2189 60015TIP3 H290109 9.530 0.530 13.090 0.4627 -0.1023 -1.1254 60016TIP3 OH290110 6.008 3.034 15.498 0.4153 0.2926 0.0059 60016TIP3 H190111 5.954 3.065 15.425 -0.5402 -0.0615 0.5460 60016TIP3 H290112 6.063 2.965 15.459 0.8919 1.0292 -0.6682 60017TIP3 OH290113 8.389 0.629 10.897 -0.5723 -0.0474 -0.3001 60017TIP3 H190114 8.458 0.564 10.908 0.2987 0.8141 -0.5939 60017TIP3 H290115 8.400 0.662 10.808 -2.1446 -0.7728 -0.7893 60018TIP3 OH290116 11.110 5.438 9.508 0.2273 -0.4643 0.2651 60018TIP3 H190117 11.178 5.451 9.574 0.2098 -0.8843 0.3736 60018TIP3 H290118 11.121 5.347 9.481 0.9056 0.0024 -1.0858 60019TIP3 OH290119 6.070 8.830 14.696 0.0847 -0.2273 0.5315 60019TIP3 H190120 6.013 8.760 14.665 0.1911 0.3521 -1.0757 60019TIP3 H290121 6.009 8.900 14.721 0.0395 0.1265 -0.5154 60020TIP3 OH290122 6.952 2.313 9.380 -0.4752 -0.4495 0.2981 60020TIP3 H190123 6.934 2.391 9.432 -0.7471 0.2558 -0.8104 60020TIP3 H290124 6.865 2.275 9.363 -0.3383 -1.0623 0.9128 60021TIP3 OH290125 4.371 6.044 7.401 0.0829 0.1123 -0.2952 60021TIP3 H190126 4.305 6.103 7.437 -0.8261 -1.4214 0.6617 60021TIP3 H290127 4.455 6.082 7.430 -0.4251 1.3362 -0.3783 60022TIP3 OH290128 7.462 8.719 12.205 0.0771 0.3427 -0.1208 60022TIP3 H190129 7.487 8.708 12.297 0.6748 -0.7657 -0.3982 60022TIP3 H290130 7.369 8.743 12.209 0.3113 1.1681 0.7958 60023TIP3 OH290131 11.429 3.292 13.144 0.7560 0.2616 -0.1765 60023TIP3 H190132 11.437 3.283 13.049 2.0439 -0.9404 0.0122 60023TIP3 H290133 11.344 3.253 13.165 1.2623 -1.1492 -0.6611 60024TIP3 OH290134 1.683 4.682 12.120 -0.0375 0.1698 0.7635 60024TIP3 H190135 1.721 4.661 12.206 0.5733 -0.7202 0.2961 60024TIP3 H290136 1.692 4.601 12.070 -0.7068 0.5750 -0.0337 60025TIP3 OH290137 6.762 8.341 10.456 0.0091 0.5137 0.2061 60025TIP3 H190138 6.855 8.363 10.458 0.5221 -1.4980 1.1290 60025TIP3 H290139 6.758 8.257 10.409 -1.5607 1.3203 -1.2447 60026TIP3 OH290140 10.974 3.485 12.943 -0.0815 -0.8448 -0.3831 60026TIP3 H190141 10.886 3.500 12.908 0.5419 -0.7308 -2.0026 60026TIP3 H290142 11.010 3.573 12.955 -0.7451 -0.8316 1.8983 60027TIP3 OH290143 10.223 0.270 8.207 -0.1971 -0.2034 0.2390 60027TIP3 H190144 10.219 0.186 8.162 -0.4073 -0.6229 1.0237 60027TIP3 H290145 10.166 0.327 8.156 1.9811 0.2528 -1.8658 60028TIP3 OH290146 1.673 1.699 14.586 0.4031 0.5846 -0.2842 60028TIP3 H190147 1.658 1.613 14.626 1.3481 1.4924 2.2124 60028TIP3 H290148 1.600 1.709 14.525 -2.2499 -0.2584 2.4554 60029TIP3 OH290149 11.194 6.675 10.687 0.0867 0.5223 -0.1312 60029TIP3 H190150 11.197 6.729 10.766 0.0187 -0.6816 0.7218 60029TIP3 H290151 11.140 6.600 10.711 1.2263 -0.5797 -0.8443 60030TIP3 OH290152 9.190 7.399 8.989 -0.4892 0.3235 -0.7238 60030TIP3 H190153 9.140 7.335 8.939 0.9000 -0.0223 -1.7298 60030TIP3 H290154 9.226 7.459 8.924 0.8638 0.2258 -0.1048 60031TIP3 OH290155 6.129 2.211 13.509 -0.0583 0.7556 -0.3734 60031TIP3 H190156 6.207 2.170 13.473 0.1339 0.7736 0.0203 60031TIP3 H290157 6.158 2.250 13.591 -0.7077 -0.1255 0.2942 60032TIP3 OH290158 6.751 10.806 11.333 -0.1323 -0.2051 -0.1092 60032TIP3 H190159 6.744 10.804 11.428 -1.4697 1.2546 -0.1317 60032TIP3 H290160 6.671 10.763 11.302 -0.6667 1.0348 -0.5322 60033TIP3 OH290161 7.948 4.700 15.095 -0.3364 -0.6007 -0.3279 60033TIP3 H190162 7.931 4.656 15.012 -1.7839 1.2862 -1.1336 60033TIP3 H290163 7.915 4.789 15.082 -0.1983 -0.1007 2.1253 60034TIP3 OH290164 0.148 6.314 11.190 -0.2382 0.1458 -0.7863 60034TIP3 H190165 0.070 6.341 11.238 -0.5839 -0.8964 -0.7314 60034TIP3 H290166 0.217 6.311 11.256 -0.9585 -2.3990 -0.0175 60035TIP3 OH290167 7.310 10.305 13.491 -0.4487 -0.4431 -0.0095 60035TIP3 H190168 7.314 10.281 13.398 -0.3367 -0.8071 0.0836 60035TIP3 H290169 7.273 10.393 13.492 -0.3948 -0.4143 -0.4038 60036TIP3 OH290170 6.741 8.724 9.799 -0.2596 0.4671 0.3955 60036TIP3 H190171 6.793 8.688 9.871 -0.3113 -0.4122 0.0027 60036TIP3 H290172 6.651 8.703 9.822 -0.1391 -2.0384 -1.0792 60037TIP3 OH290173 5.625 1.257 11.271 -0.1201 0.4037 -0.0743 60037TIP3 H190174 5.675 1.219 11.199 1.2531 -0.4407 1.2947 60037TIP3 H290175 5.652 1.349 11.273 0.2034 0.3157 -0.3197 60038TIP3 OH290176 3.309 0.434 8.658 0.4557 -0.5833 -0.6014 60038TIP3 H190177 3.378 0.423 8.723 0.7536 1.8177 -0.4471 60038TIP3 H290178 3.339 0.385 8.582 0.1110 -3.4482 0.9541 60039TIP3 OH290179 10.098 11.179 12.780 0.1047 0.2515 -0.0379 60039TIP3 H190180 10.053 11.229 12.713 0.7330 -1.1602 -1.5658 60039TIP3 H290181 10.169 11.236 12.809 1.5829 -0.1210 -2.6469 60040TIP3 OH290182 7.218 5.078 13.197 0.1263 -0.5023 -0.6326 60040TIP3 H190183 7.197 4.987 13.178 0.6679 -1.2255 1.8538 60040TIP3 H290184 7.312 5.077 13.218 0.2941 0.7571 -1.2345 60041TIP3 OH290185 2.177 10.221 9.590 0.2692 -0.1892 0.1697 60041TIP3 H190186 2.153 10.143 9.539 1.5108 0.9183 -2.3055 60041TIP3 H290187 2.192 10.189 9.679 0.6822 -2.7702 -0.7577 60042TIP3 OH290188 9.285 10.660 14.417 -0.0561 0.2817 -0.2167 60042TIP3 H190189 9.358 10.616 14.461 -0.3925 -1.1022 -0.9919 60042TIP3 H290190 9.315 10.751 14.407 0.7815 0.1829 1.1366 60043TIP3 OH290191 8.919 3.828 11.750 -0.2007 -0.4144 -0.0498 60043TIP3 H190192 8.883 3.804 11.835 1.1322 -0.4649 0.5230 60043TIP3 H290193 8.877 3.911 11.728 -0.9561 -0.6689 0.3962 60044TIP3 OH290194 5.743 7.251 14.592 -0.4195 -0.3702 -0.6150 60044TIP3 H190195 5.780 7.309 14.658 -2.9360 0.2043 0.4122 60044TIP3 H290196 5.655 7.285 14.576 -0.4295 -1.3533 -3.2542 60045TIP3 OH290197 3.923 7.825 10.814 0.7423 -0.5397 0.5053 60045TIP3 H190198 3.860 7.779 10.758 0.8890 0.1163 -0.2157 60045TIP3 H290199 4.004 7.774 10.803 0.7316 -0.5018 0.2314 60046TIP3 OH290200 2.536 8.123 12.754 0.2009 0.0876 -0.7225 60046TIP3 H190201 2.496 8.090 12.674 -0.2872 -1.1545 0.0038 60046TIP3 H290202 2.495 8.208 12.769 0.8269 0.6707 -2.1574 60047TIP3 OH290203 0.577 4.662 12.183 0.2010 -0.4798 -0.0670 60047TIP3 H190204 0.641 4.687 12.250 0.1555 -0.4755 -0.0250 60047TIP3 H290205 0.533 4.585 12.220 -1.3325 0.7871 0.8778 60048TIP3 OH290206 7.476 11.188 9.992 0.3981 -0.1319 0.8584 60048TIP3 H190207 7.408 11.255 9.982 -1.1582 -1.7880 -0.3430 60048TIP3 H290208 7.455 11.144 10.074 0.1333 -0.4651 0.6206 60049TIP3 OH290209 5.530 4.893 9.813 0.5172 -0.3694 0.4773 60049TIP3 H190210 5.567 4.942 9.886 -0.0309 -0.3252 0.7276 60049TIP3 H290211 5.555 4.802 9.829 0.7307 -0.3057 0.5089 60050TIP3 OH290212 3.509 8.069 9.914 -0.2764 0.0929 -0.1443 60050TIP3 H190213 3.515 8.138 9.980 -0.0903 1.4505 -1.5451 60050TIP3 H290214 3.463 8.109 9.841 3.0826 0.0196 -2.5242 60051TIP3 OH290215 1.882 9.782 9.247 0.0691 -0.2541 0.2886 60051TIP3 H190216 1.955 9.738 9.204 -0.2943 -0.4561 -0.1311 60051TIP3 H290217 1.867 9.861 9.195 0.9626 0.5796 1.2610 60052TIP3 OH290218 10.421 6.859 12.875 0.2277 -0.3565 -0.4732 60052TIP3 H190219 10.426 6.767 12.901 -1.1112 0.0239 1.4133 60052TIP3 H290220 10.391 6.856 12.784 1.0846 -1.7680 -0.7525 60053TIP3 OH290221 6.553 7.597 12.077 0.1210 -0.4330 -0.0166 60053TIP3 H190222 6.613 7.641 12.017 1.3330 -1.4393 0.4196 60053TIP3 H290223 6.528 7.517 12.032 0.1059 -0.6285 0.3358 60054TIP3 OH290224 9.988 5.949 13.724 1.1395 -0.8189 -0.0042 60054TIP3 H190225 10.005 5.941 13.630 1.2897 0.1302 -0.0649 60054TIP3 H290226 9.946 6.034 13.734 -1.1344 -1.9264 0.5107 60055TIP3 OH290227 1.271 2.597 8.564 0.1151 -0.3638 -0.1037 60055TIP3 H190228 1.205 2.541 8.604 0.3958 -0.5378 0.1161 60055TIP3 H290229 1.355 2.564 8.598 0.3828 -0.7272 -1.0754 60056TIP3 OH290230 7.520 8.936 11.824 -0.7914 -0.1856 0.0028 60056TIP3 H190231 7.427 8.938 11.806 -0.5371 -1.0270 -1.5919 60056TIP3 H290232 7.546 9.028 11.830 -1.7206 0.0490 0.5507 60057TIP3 OH290233 4.798 1.873 11.534 -0.0663 0.4079 -0.1232 60057TIP3 H190234 4.795 1.787 11.576 -1.6245 -1.0038 -2.8408 60057TIP3 H290235 4.711 1.911 11.551 -0.3726 0.2187 -1.1806 60058TIP3 OH290236 0.179 1.175 11.877 -0.1702 0.1829 -0.2494 60058TIP3 H190237 0.253 1.212 11.925 0.4849 1.2687 -1.9859 60058TIP3 H290238 0.209 1.088 11.851 0.5759 0.6508 -1.0259 60059TIP3 OH290239 6.164 2.766 12.919 0.4731 -0.4870 -0.7142 60059TIP3 H190240 6.250 2.728 12.900 0.3047 -0.8017 -0.8573 60059TIP3 H290241 6.114 2.752 12.839 0.0325 -1.0333 -0.3485 60060TIP3 OH290242 4.794 8.416 13.254 -0.4029 0.0159 -0.2336 60060TIP3 H190243 4.819 8.501 13.288 0.0985 -0.2331 0.0338 60060TIP3 H290244 4.702 8.425 13.230 -0.6979 0.2631 0.9650 60061TIP3 OH290245 8.256 0.863 8.467 -0.3268 -0.5099 0.2119 60061TIP3 H190246 8.253 0.774 8.432 1.5923 -0.5517 0.0365 60061TIP3 H290247 8.269 0.918 8.390 -0.2634 -0.2062 0.4382 60062TIP3 OH290248 2.821 11.424 13.411 0.2131 -0.2869 0.3663 60062TIP3 H190249 2.770 11.345 13.395 1.2241 -0.7420 -0.8299 60062TIP3 H290250 2.798 11.450 13.500 -0.6910 -1.5059 0.5216 60063TIP3 OH290251 5.590 7.584 13.965 0.1522 0.2244 -0.3350 60063TIP3 H190252 5.681 7.609 13.949 0.6483 -0.2364 1.5536 60063TIP3 H290253 5.585 7.492 13.939 0.3859 0.0886 0.0934 60064TIP3 OH290254 10.292 5.069 13.145 -0.5511 0.2375 0.0445 60064TIP3 H190255 10.231 5.134 13.180 -0.8139 1.4557 -2.4459 60064TIP3 H290256 10.258 4.985 13.177 -1.9949 1.0812 0.8559 60065TIP3 OH290257 8.702 2.853 10.713 0.1060 0.4691 -0.3499 60065TIP3 H190258 8.692 2.870 10.807 -1.5206 -0.2723 -0.3688 60065TIP3 H290259 8.656 2.925 10.671 0.6198 0.6628 -0.5956 60066TIP3 OH290260 10.287 8.575 12.936 0.0957 -0.5377 0.1324 60066TIP3 H190261 10.257 8.504 12.992 0.4220 -0.4850 0.3776 60066TIP3 H290262 10.376 8.593 12.965 0.7923 -1.4591 -1.3558 60067TIP3 OH290263 6.393 4.146 12.138 0.4127 -0.0084 -0.0075 60067TIP3 H190264 6.415 4.195 12.058 2.4079 0.3737 0.7139 60067TIP3 H290265 6.305 4.176 12.160 0.5103 1.2069 -1.0944 60068TIP3 OH290266 8.421 8.260 13.829 0.4033 0.0729 -0.0226 60068TIP3 H190267 8.452 8.309 13.905 -0.1918 -1.5767 1.3669 60068TIP3 H290268 8.478 8.184 13.825 -0.2325 -0.3835 -0.5772 60069TIP3 OH290269 2.343 3.158 12.295 0.7915 -0.0201 0.5638 60069TIP3 H190270 2.361 3.068 12.270 -2.4695 -0.7518 0.4409 60069TIP3 H290271 2.362 3.210 12.217 2.6277 -0.5536 0.6180 60070TIP3 OH290272 7.860 10.568 6.874 0.3773 0.2256 0.1226 60070TIP3 H190273 7.777 10.612 6.854 0.1585 -0.5165 -0.6650 60070TIP3 H290274 7.898 10.621 6.944 -0.6069 0.7657 0.2813 60071TIP3 OH290275 10.263 2.867 8.745 0.4064 -0.4961 -0.5609 60071TIP3 H190276 10.252 2.901 8.834 0.3413 0.1307 -0.8021 60071TIP3 H290277 10.174 2.866 8.709 0.6890 1.7923 -1.5120 60072TIP3 OH290278 7.718 11.379 9.847 -0.3060 -0.1864 -0.1113 60072TIP3 H190279 7.718 11.325 9.769 -0.5590 -0.0390 -0.2162 60072TIP3 H290280 7.627 11.410 9.855 -0.4948 -0.9122 0.7283 60073TIP3 OH290281 10.957 3.890 10.402 0.0974 0.4601 -0.3769 60073TIP3 H190282 10.976 3.832 10.328 0.5796 0.4974 -0.2906 60073TIP3 H290283 11.043 3.906 10.442 -0.2090 0.0511 0.4856 60074TIP3 OH290284 1.208 8.157 9.537 0.0366 0.3213 0.4408 60074TIP3 H190285 1.200 8.159 9.442 -0.1469 0.6096 0.4616 60074TIP3 H290286 1.182 8.068 9.561 0.7973 0.0132 0.1594 60075TIP3 OH290287 4.800 7.085 11.885 0.2620 0.2833 0.6317 60075TIP3 H190288 4.790 6.997 11.919 -0.8900 0.2081 0.1479 60075TIP3 H290289 4.713 7.109 11.854 0.9107 0.9208 -0.8333 60076TIP3 OH290290 10.094 10.186 7.968 0.2173 0.4183 0.4335 60076TIP3 H190291 10.045 10.247 8.024 1.5641 2.4273 -0.4528 60076TIP3 H290292 10.155 10.143 8.027 -0.7840 -0.1381 1.0876 60077TIP3 OH290293 3.556 2.515 8.093 0.1354 -0.0804 -0.3026 60077TIP3 H190294 3.615 2.477 8.028 -0.6014 -2.2290 0.1933 60077TIP3 H290295 3.611 2.529 8.170 0.5350 0.3304 -0.6631 60078TIP3 OH290296 7.767 9.380 8.677 0.1515 0.4384 -0.3408 60078TIP3 H190297 7.756 9.360 8.584 -0.1923 1.4085 -0.5201 60078TIP3 H290298 7.694 9.438 8.698 -0.7313 -1.0655 0.9562 60079TIP3 OH290299 3.333 10.303 9.748 -0.4369 -0.0532 0.4748 60079TIP3 H190300 3.253 10.301 9.801 -1.7585 -1.0824 -1.4243 60079TIP3 H290301 3.305 10.339 9.664 0.4584 -2.7388 -1.1114 60080TIP3 OH290302 6.552 9.721 10.944 -0.5493 0.2447 0.2181 60080TIP3 H190303 6.631 9.752 10.988 -0.0330 -0.0555 -0.4934 60080TIP3 H290304 6.579 9.642 10.898 -1.5425 -0.5363 0.9294 60081TIP3 OH290305 9.563 4.367 12.456 -0.2035 0.9859 -0.2307 60081TIP3 H190306 9.487 4.313 12.476 -1.4581 2.5308 -0.6160 60081TIP3 H290307 9.597 4.331 12.374 -0.8313 0.5913 -0.3245 60082TIP3 OH290308 6.920 3.122 12.473 -0.6152 0.2803 0.4690 60082TIP3 H190309 7.015 3.110 12.478 -0.3105 1.4380 -1.3742 60082TIP3 H290310 6.883 3.039 12.500 0.9437 -0.2901 0.9359 60083TIP3 OH290311 7.961 0.585 8.118 0.0997 0.2030 0.3960 60083TIP3 H190312 7.869 0.569 8.096 -0.1503 -0.3301 1.7213 60083TIP3 H290313 8.010 0.553 8.042 -0.7389 -1.1176 0.3751 60084TIP3 OH290314 5.364 7.545 12.811 0.1246 -0.1959 0.6989 60084TIP3 H190315 5.391 7.565 12.721 1.5549 -0.1826 1.1119 60084TIP3 H290316 5.402 7.460 12.829 -1.2132 -0.7766 0.8898 60085TIP3 OH290317 3.754 3.222 13.054 0.5548 0.1315 -0.0596 60085TIP3 H190318 3.670 3.260 13.030 0.6504 0.7408 0.5270 60085TIP3 H290319 3.819 3.279 13.013 0.6830 -0.2847 -0.4350 60086TIP3 OH290320 5.366 3.068 8.306 0.4918 -0.2929 0.8365 60086TIP3 H190321 5.342 2.976 8.297 1.1003 -0.2891 -1.5580 60086TIP3 H290322 5.287 3.116 8.279 1.4487 -0.2439 -2.3145 60087TIP3 OH290323 0.584 6.472 14.387 -0.6309 0.0492 0.0898 60087TIP3 H190324 0.539 6.492 14.305 1.1250 -1.8465 -1.4482 60087TIP3 H290325 0.532 6.516 14.454 -3.5983 -0.3844 -1.7329 60088TIP3 OH290326 7.739 7.909 13.074 0.0102 -0.1936 -0.2421 60088TIP3 H190327 7.743 7.963 12.995 0.5459 -1.5002 -1.1492 60088TIP3 H290328 7.679 7.955 13.132 -0.2806 0.8781 -1.3570 60089TIP3 OH290329 3.168 1.562 10.465 -0.1313 0.2608 0.3152 60089TIP3 H190330 3.129 1.640 10.425 -0.4364 -0.6910 -1.3487 60089TIP3 H290331 3.235 1.534 10.403 -1.7081 -2.2096 -0.4752 60090TIP3 OH290332 2.500 6.447 13.119 0.0035 0.1466 0.1872 60090TIP3 H190333 2.432 6.380 13.123 0.2604 -0.1440 -0.2963 60090TIP3 H290334 2.574 6.409 13.166 1.3543 -1.3367 -2.8801 60091TIP3 OH290335 0.434 9.770 13.743 0.2666 0.5568 0.2027 60091TIP3 H190336 0.414 9.856 13.780 -1.3517 1.2733 -2.0660 60091TIP3 H290337 0.352 9.742 13.703 1.5877 -0.5268 -1.9403 60092TIP3 OH290338 6.466 5.872 12.370 0.4186 0.3531 -0.2076 60092TIP3 H190339 6.440 5.961 12.394 1.3404 0.3546 0.8776 60092TIP3 H290340 6.534 5.849 12.433 0.2724 -1.0900 -0.5319 60093TIP3 OH290341 2.142 2.337 13.193 0.2900 0.0974 0.2151 60093TIP3 H190342 2.146 2.369 13.103 2.6716 0.6908 0.4641 60093TIP3 H290343 2.157 2.242 13.186 -1.6760 -0.2200 -0.1347 60094TIP3 OH290344 7.526 9.911 10.933 0.2369 -0.3988 0.2896 60094TIP3 H190345 7.466 9.839 10.915 0.7685 -1.1905 1.5001 60094TIP3 H290346 7.610 9.882 10.896 1.1350 -1.6847 3.0283 60095TIP3 OH290347 1.633 11.095 13.791 0.2379 -0.3355 0.5078 60095TIP3 H190348 1.704 11.135 13.842 -0.4539 1.7981 -0.0875 60095TIP3 H290349 1.673 11.075 13.706 0.2190 0.7079 0.2317 60096TIP3 OH290350 9.402 4.355 13.538 0.1781 -0.8998 -0.2006 60096TIP3 H190351 9.340 4.293 13.500 1.5366 -1.8194 -1.0256 60096TIP3 H290352 9.364 4.441 13.522 -1.2393 -1.4641 0.0118 60097TIP3 OH290353 6.808 11.421 11.110 -0.1536 0.0121 0.2143 60097TIP3 H190354 6.814 11.356 11.180 0.1874 1.1457 1.2705 60097TIP3 H290355 6.896 11.429 11.075 -0.3617 -0.6939 -0.4916 60098TIP3 OH290356 0.657 7.184 13.624 -0.2576 -0.2507 0.8637 60098TIP3 H190357 0.689 7.099 13.595 -0.8455 -0.0117 -0.5223 60098TIP3 H290358 0.667 7.241 13.548 -1.5825 0.4690 1.2055 60099TIP3 OH290359 5.691 1.723 15.162 -0.0667 0.0819 0.0147 60099TIP3 H190360 5.614 1.777 15.145 -0.8719 -1.2181 -0.6219 60099TIP3 H290361 5.738 1.722 15.078 1.1753 1.6323 0.6499 60100TIP3 OH290362 5.729 11.391 15.144 0.5414 -0.4570 -0.1814 60100TIP3 H190363 5.750 11.411 15.235 -0.8197 1.4304 -0.2355 60100TIP3 H290364 5.675 11.464 15.115 -1.0157 -2.1652 -1.8203 60101TIP3 OH290365 9.403 11.420 14.629 -0.1272 -0.6213 0.3641 60101TIP3 H190366 9.486 11.453 14.594 0.3858 -0.0887 2.0152 60101TIP3 H290367 9.418 11.327 14.643 0.1088 -0.5713 0.4437 60102TIP3 OH290368 6.755 11.543 8.730 -0.1055 0.1267 0.1193 60102TIP3 H190369 6.679 11.517 8.678 -0.4500 1.8346 -0.2903 60102TIP3 H290370 6.784 11.462 8.772 -1.9895 -0.6132 0.0975 60103TIP3 OH290371 7.325 8.058 11.518 -0.1823 -0.3236 -0.0777 60103TIP3 H190372 7.416 8.081 11.501 -0.5126 -0.1106 -1.7195 60103TIP3 H290373 7.277 8.141 11.513 -0.7178 -0.6862 -1.1727 60104TIP3 OH290374 2.742 3.594 11.881 0.3318 0.1327 0.2244 60104TIP3 H190375 2.812 3.590 11.816 1.1980 -0.5140 1.1700 60104TIP3 H290376 2.778 3.550 11.958 -0.6842 0.8430 1.1328 60105TIP3 OH290377 3.068 10.721 10.280 0.0408 0.3592 0.5777 60105TIP3 H190378 3.049 10.726 10.186 -1.5997 0.5143 0.8814 60105TIP3 H290379 2.986 10.748 10.322 0.6699 0.0471 2.0633 60106TIP3 OH290380 7.412 2.040 11.596 -0.2852 -0.5514 0.8526 60106TIP3 H190381 7.429 2.132 11.576 1.2003 -1.1295 -0.8424 60106TIP3 H290382 7.455 2.025 11.680 -1.2657 0.4784 1.5608 60107TIP3 OH290383 9.904 5.223 8.577 -0.6205 -0.2493 -0.5680 60107TIP3 H190384 9.822 5.260 8.544 -0.2347 -0.3370 -1.6333 60107TIP3 H290385 9.938 5.170 8.505 -0.4019 -1.4877 0.3988 60108TIP3 OH290386 7.934 11.454 10.946 0.2293 0.2132 -0.6258 60108TIP3 H190387 7.858 11.510 10.931 -1.3391 -1.6322 0.0272 60108TIP3 H290388 7.906 11.367 10.916 1.7690 -0.6913 0.4240 60109TIP3 OH290389 6.905 1.643 12.763 -0.3778 0.3643 0.0456 60109TIP3 H190390 6.886 1.572 12.701 0.3654 -0.1232 0.3579 60109TIP3 H290391 6.843 1.712 12.740 -2.7431 -1.2147 1.2076 60110TIP3 OH290392 4.931 11.133 9.547 -0.1132 0.2237 0.4757 60110TIP3 H190393 4.955 11.044 9.522 0.1688 0.8305 -1.5282 60110TIP3 H290394 5.014 11.180 9.550 -0.4485 0.9186 -0.6405 60111TIP3 OH290395 7.251 2.765 14.844 -0.5165 0.0587 -0.2466 60111TIP3 H190396 7.224 2.783 14.754 2.2411 0.6199 -1.0310 60111TIP3 H290397 7.178 2.714 14.881 -3.1487 2.4123 -1.7602 60112TIP3 OH290398 9.365 5.248 14.769 0.1312 -0.0769 -0.0525 60112TIP3 H190399 9.407 5.323 14.727 0.1797 -1.1076 -1.9457 60112TIP3 H290400 9.273 5.255 14.743 0.2557 -0.9955 -0.7845 60113TIP3 OH290401 11.421 0.523 10.790 -0.0268 -0.2950 0.4045 60113TIP3 H190402 11.362 0.499 10.862 -1.2171 2.0737 0.3128 60113TIP3 H290403 11.451 0.439 10.754 -1.5405 -1.5489 1.9228 60114TIP3 OH290404 8.597 11.139 14.668 0.3969 -0.2123 0.1045 60114TIP3 H190405 8.571 11.053 14.701 -0.5469 0.4531 1.1587 60114TIP3 H290406 8.525 11.165 14.611 -0.0659 0.5326 1.0099 60115TIP3 OH290407 6.181 3.162 15.199 -0.5137 0.0259 0.2319 60115TIP3 H190408 6.090 3.143 15.177 -0.6359 0.9203 -0.0893 60115TIP3 H290409 6.214 3.081 15.238 -1.2056 -0.5807 -0.4096 60116TIP3 OH290410 9.317 9.859 9.005 0.6473 -0.3611 0.1280 60116TIP3 H190411 9.318 9.850 8.910 -0.7920 0.9947 -0.0548 60116TIP3 H290412 9.400 9.821 9.034 0.6923 -1.6707 -1.5690 60117TIP3 OH290413 6.587 5.172 14.441 0.1260 0.0855 0.4517 60117TIP3 H190414 6.564 5.229 14.514 0.4629 -0.0181 0.6415 60117TIP3 H290415 6.578 5.227 14.364 -2.4376 -0.4140 0.3348 60118TIP3 OH290416 4.540 4.952 12.126 -0.0672 0.0751 -0.1344 60118TIP3 H190417 4.521 4.953 12.220 0.3500 -1.2435 -0.0155 60118TIP3 H290418 4.542 4.859 12.103 -1.5013 0.4000 -1.7469 60119TIP3 OH290419 1.864 6.483 7.454 -0.2705 -0.4213 -0.0951 60119TIP3 H190420 1.804 6.441 7.393 1.1754 0.4021 -2.2061 60119TIP3 H290421 1.908 6.411 7.498 -0.3451 -1.0889 -1.0865 60120TIP3 OH290422 10.522 0.918 11.709 0.7966 -0.1027 -0.2574 60120TIP3 H190423 10.447 0.935 11.653 1.3259 1.8144 -0.4494 60120TIP3 H290424 10.597 0.912 11.650 1.1129 0.2656 0.0912 60121TIP3 OH290425 7.784 5.265 15.664 0.2427 -0.0987 0.0045 60121TIP3 H190426 7.722 5.289 15.733 0.3417 0.6440 -0.1648 60121TIP3 H290427 7.729 5.247 15.587 0.3108 2.5313 -0.7419 60122TIP3 OH290428 6.164 8.923 9.839 0.2990 -0.0218 -0.1484 60122TIP3 H190429 6.235 8.904 9.900 -1.1410 0.2782 1.7438 60122TIP3 H290430 6.151 8.841 9.792 0.7861 -0.6055 0.6975 60123TIP3 OH290431 0.525 2.890 13.186 0.2682 0.0769 -0.4893 60123TIP3 H190432 0.514 2.818 13.249 1.2612 0.6795 0.4025 60123TIP3 H290433 0.497 2.968 13.234 -1.7772 0.2031 -1.7844 60124TIP3 OH290434 10.755 5.385 13.412 -0.4874 0.3394 -0.2693 60124TIP3 H190435 10.812 5.448 13.455 0.5815 -0.5503 -0.3289 60124TIP3 H290436 10.761 5.306 13.467 -0.7728 -0.1218 -0.8827 60125TIP3 OH290437 10.573 3.077 11.382 -0.0490 0.2881 -0.5520 60125TIP3 H190438 10.523 3.117 11.453 -0.0893 -0.2612 -0.2703 60125TIP3 H290439 10.571 3.143 11.312 -2.1017 -0.1375 -0.9702 60126TIP3 OH290440 6.203 1.744 12.940 -0.5061 -0.4474 0.5062 60126TIP3 H190441 6.202 1.811 13.009 -0.1656 0.3455 -0.2286 60126TIP3 H290442 6.220 1.662 12.986 -0.9324 -0.0336 1.4349 60127TIP3 OH290443 5.747 8.557 9.731 0.2325 -0.1094 -0.0382 60127TIP3 H190444 5.799 8.633 9.703 -0.0062 0.2134 0.3735 60127TIP3 H290445 5.669 8.595 9.771 -1.2015 -0.6016 -2.2213 60128TIP3 OH290446 11.551 3.988 10.324 0.4435 -0.1398 1.0585 60128TIP3 H190447 11.587 3.900 10.314 -1.8299 -0.9711 -0.3564 60128TIP3 H290448 11.463 3.974 10.359 -0.1726 1.5284 0.2506 60129TIP3 OH290449 10.553 0.758 7.709 -0.0782 0.1501 -0.0668 60129TIP3 H190450 10.486 0.717 7.763 -0.4919 0.3450 -0.4267 60129TIP3 H290451 10.539 0.721 7.622 0.6830 -0.2805 -0.0175 60130TIP3 OH290452 6.977 6.852 14.698 -0.0885 0.2340 -0.1891 60130TIP3 H190453 6.981 6.816 14.610 0.6870 -0.6843 0.1978 60130TIP3 H290454 6.949 6.778 14.753 -1.1770 0.9545 0.2556 60131TIP3 OH290455 10.870 2.802 10.502 -0.0238 0.0110 0.1153 60131TIP3 H190456 10.876 2.865 10.431 -1.2906 -0.7331 -0.6912 60131TIP3 H290457 10.903 2.720 10.466 -1.8181 -0.6796 -0.0527 60132TIP3 OH290458 11.561 6.846 14.171 -0.0807 0.4550 -0.1927 60132TIP3 H190459 11.516 6.930 14.181 0.2275 0.6758 -0.6065 60132TIP3 H290460 11.494 6.781 14.190 0.1827 0.7921 2.1183 60133TIP3 OH290461 8.757 4.521 9.742 0.6764 -0.1719 -0.1827 60133TIP3 H190462 8.823 4.462 9.777 -0.5390 -1.9627 -0.7688 60133TIP3 H290463 8.682 4.511 9.801 0.4634 0.8508 -0.2591 60134TIP3 OH290464 8.735 7.483 14.904 0.3597 -0.0085 -0.0806 60134TIP3 H190465 8.779 7.433 14.835 -0.0313 1.1254 -1.2069 60134TIP3 H290466 8.726 7.571 14.867 -0.5322 0.4418 1.1397 60135TIP3 OH290467 10.691 8.174 8.916 0.0716 0.0500 0.2615 60135TIP3 H190468 10.622 8.233 8.946 -2.3846 -0.7624 -3.1859 60135TIP3 H290469 10.676 8.093 8.964 -1.8794 -0.3005 -0.8366 60136TIP3 OH290470 4.039 2.346 12.821 -0.5636 0.3455 -0.3935 60136TIP3 H190471 4.129 2.377 12.824 -0.1104 -0.9458 -0.0334 60136TIP3 H290472 4.006 2.375 12.736 0.5253 -0.0225 -0.9543 60137TIP3 OH290473 4.799 9.784 8.812 -0.4104 0.1976 -0.2733 60137TIP3 H190474 4.882 9.806 8.771 -0.7766 -0.8703 -1.6520 60137TIP3 H290475 4.812 9.696 8.848 -1.1820 -0.3436 -1.2674 60138TIP3 OH290476 5.960 11.231 8.889 -0.8225 0.0234 -0.4461 60138TIP3 H190477 5.922 11.255 8.973 0.4671 1.1410 -0.1511 60138TIP3 H290478 6.041 11.281 8.884 -0.4545 -0.6683 -1.9889 60139TIP3 OH290479 4.654 4.214 13.419 -0.7858 -0.3561 -0.1096 60139TIP3 H190480 4.579 4.236 13.364 0.4261 -1.0986 -2.1561 60139TIP3 H290481 4.670 4.293 13.470 -1.2790 0.7746 -1.6441 60140TIP3 OH290482 7.322 1.242 11.919 0.3903 -0.0987 0.0900 60140TIP3 H190483 7.347 1.250 12.011 -1.7828 -2.0852 0.9339 60140TIP3 H290484 7.229 1.265 11.917 0.1701 -1.0016 -1.4399 60141TIP3 OH290485 1.529 1.335 13.448 -0.2158 0.1227 0.2884 60141TIP3 H190486 1.616 1.364 13.422 -0.4372 0.6938 0.1616 60141TIP3 H290487 1.521 1.364 13.539 -0.2874 0.1127 0.2854 60142TIP3 OH290488 6.007 2.836 9.631 -0.1029 0.4539 -0.6091 60142TIP3 H190489 6.097 2.809 9.609 -0.5522 -0.0791 -1.8867 60142TIP3 H290490 5.997 2.812 9.723 0.6978 -0.5309 -0.7604 60143TIP3 OH290491 9.721 11.188 14.454 -0.5182 -0.5206 0.7187 60143TIP3 H190492 9.664 11.239 14.396 0.7366 2.0749 1.6119 60143TIP3 H290493 9.700 11.220 14.542 0.6788 -1.2054 1.2819 60144TIP3 OH290494 2.776 5.374 8.719 0.2035 0.0732 0.3851 60144TIP3 H190495 2.743 5.427 8.791 -1.0705 -0.0004 -0.1244 60144TIP3 H290496 2.870 5.394 8.715 0.2455 0.2285 1.9119 60145TIP3 OH290497 8.399 11.234 13.588 0.4985 -0.2005 -0.5090 60145TIP3 H190498 8.321 11.208 13.540 0.0580 -1.2775 0.7445 60145TIP3 H290499 8.459 11.160 13.579 0.7488 -0.0497 -0.1317 60146TIP3 OH290500 5.879 5.037 8.371 0.0002 0.7821 0.3815 60146TIP3 H190501 5.864 5.126 8.338 0.8931 1.0326 0.6193 60146TIP3 H290502 5.876 5.046 8.466 1.0651 0.7577 0.4348 60147TIP3 OH290503 9.062 7.672 12.205 0.2270 -0.1991 0.0249 60147TIP3 H190504 9.002 7.689 12.132 -0.1670 0.5305 0.5133 60147TIP3 H290505 9.125 7.610 12.169 0.5379 0.8004 -1.2012 60148TIP3 OH290506 4.010 2.476 9.723 -0.2299 -0.2637 -0.6139 60148TIP3 H190507 3.946 2.408 9.743 -0.6785 0.5582 0.9070 60148TIP3 H290508 4.053 2.494 9.806 0.3431 0.8486 -1.1303 60149TIP3 OH290509 8.982 0.295 8.778 0.3435 -0.2160 0.1495 60149TIP3 H190510 8.906 0.264 8.827 -1.4814 2.9572 -0.3868 60149TIP3 H290511 9.019 0.365 8.831 0.5554 0.8264 -1.2999 60150TIP3 OH290512 4.068 4.148 13.688 0.0197 -0.1237 0.6088 60150TIP3 H190513 4.008 4.160 13.614 0.9565 1.9361 0.0920 60150TIP3 H290514 4.142 4.100 13.652 0.9393 1.7414 -0.1519 60151TIP3 OH290515 7.373 4.267 10.780 -0.0725 0.1518 0.9025 60151TIP3 H190516 7.461 4.299 10.761 -0.8183 1.5415 -0.3615 60151TIP3 H290517 7.335 4.248 10.694 -1.9340 2.1782 1.2093 60152TIP3 OH290518 5.640 2.543 11.582 0.3287 0.2438 0.2944 60152TIP3 H190519 5.566 2.531 11.522 0.8920 0.9451 -0.5579 60152TIP3 H290520 5.700 2.471 11.561 0.1077 -0.0575 0.6733 60153TIP3 OH290521 8.420 11.246 14.472 -0.0411 -0.2104 -0.1247 60153TIP3 H190522 8.461 11.333 14.467 -0.4188 -0.0594 -0.7113 60153TIP3 H290523 8.329 11.262 14.449 -0.2936 -0.6425 0.5591 60154TIP3 OH290524 6.422 4.124 11.394 -0.0226 -0.3143 0.0697 60154TIP3 H190525 6.487 4.163 11.336 0.7455 -0.7341 0.6325 60154TIP3 H290526 6.365 4.197 11.418 -0.6654 -0.2301 -1.5858 60155TIP3 OH290527 8.567 11.568 7.329 -0.6341 0.4955 0.5081 60155TIP3 H190528 8.516 11.575 7.248 -0.5439 2.7850 0.5862 60155TIP3 H290529 8.503 11.585 7.398 -0.5548 -0.7043 0.8984 60156TIP3 OH290530 5.516 7.659 11.844 0.0528 -0.6518 0.3031 60156TIP3 H190531 5.566 7.660 11.926 1.6131 -2.3757 -0.5635 60156TIP3 H290532 5.512 7.751 11.818 0.3570 -0.1726 1.8232 60157TIP3 OH290533 3.311 1.123 10.764 0.3144 -0.0331 -0.3410 60157TIP3 H190534 3.282 1.176 10.690 -0.9439 0.6328 0.5912 60157TIP3 H290535 3.373 1.179 10.811 0.7647 -0.2854 -0.6225 60158TIP3 OH290536 7.132 1.298 11.614 -0.4987 -0.9964 -0.2226 60158TIP3 H190537 7.215 1.346 11.618 -0.9126 -0.2244 -0.6055 60158TIP3 H290538 7.156 1.211 11.580 0.2779 -1.1049 0.5809 60159TIP3 OH290539 2.941 3.282 14.271 -0.4347 0.4614 0.3969 60159TIP3 H190540 2.885 3.282 14.349 -1.4722 -2.8978 -0.1991 60159TIP3 H290541 3.012 3.221 14.293 0.9164 1.7451 -0.2711 60160TIP3 OH290542 3.707 1.397 7.776 0.5760 -0.2830 -0.4204 60160TIP3 H190543 3.712 1.442 7.692 1.3606 -1.6169 -1.1257 60160TIP3 H290544 3.795 1.407 7.813 0.0165 0.9809 0.6434 60161TIP3 OH290545 3.146 7.107 13.383 0.1022 0.6014 0.1335 60161TIP3 H190546 3.063 7.080 13.344 -0.2076 3.6707 -1.6666 60161TIP3 H290547 3.210 7.044 13.349 -0.8104 0.9116 -2.4258 60162TIP3 OH290548 9.155 8.727 8.185 0.2593 -0.1551 0.3503 60162TIP3 H190549 9.222 8.790 8.157 0.3291 -0.5716 -0.4372 60162TIP3 H290550 9.205 8.656 8.225 0.3812 -0.9565 -1.1734 60163TIP3 OH290551 3.323 11.193 8.986 -0.4186 0.0105 -0.1402 60163TIP3 H190552 3.406 11.202 8.938 -0.0241 -1.1899 0.2736 60163TIP3 H290553 3.303 11.099 8.981 -0.0393 -0.2794 2.5435 60164TIP3 OH290554 2.552 0.917 8.041 -0.1561 -0.1893 0.1219 60164TIP3 H190555 2.568 0.946 7.951 -0.9980 1.4131 0.4628 60164TIP3 H290556 2.633 0.935 8.087 0.2890 -1.0417 -0.2969 60165TIP3 OH290557 10.459 3.933 11.205 0.4312 0.1621 -0.0334 60165TIP3 H190558 10.378 3.913 11.252 1.1960 -1.1793 0.7770 60165TIP3 H290559 10.441 4.015 11.160 -2.3539 -1.4381 -2.1514 60166TIP3 OH290560 0.457 4.819 10.717 -0.0876 0.6837 -0.6383 60166TIP3 H190561 0.393 4.805 10.786 -0.4974 -0.7430 -1.2843 60166TIP3 H290562 0.424 4.770 10.642 0.3620 2.1681 -1.8616 60167TIP3 OH290563 6.425 0.608 11.439 0.0809 -0.1360 -0.0274 60167TIP3 H190564 6.380 0.657 11.507 1.6186 2.1313 -0.5149 60167TIP3 H290565 6.387 0.639 11.357 1.7991 1.1934 -0.3966 60168TIP3 OH290566 4.753 5.926 8.622 -0.1674 -0.3271 0.2579 60168TIP3 H190567 4.844 5.953 8.631 0.0354 -0.4901 -1.0634 60168TIP3 H290568 4.708 5.968 8.695 0.8001 0.5438 0.3755 60169TIP3 OH290569 10.087 4.058 10.637 0.2813 -0.0689 -0.2770 60169TIP3 H190570 10.130 4.076 10.553 1.0237 1.7562 0.4261 60169TIP3 H290571 10.006 4.108 10.633 0.1250 -0.3031 -0.0510 60170TIP3 OH290572 11.250 2.382 8.595 -0.4254 -0.0467 -0.1201 60170TIP3 H190573 11.157 2.360 8.587 -0.1618 -1.2689 0.0015 60170TIP3 H290574 11.263 2.396 8.689 0.1509 -3.1024 0.3623 60171TIP3 OH290575 2.785 6.357 13.053 -0.5547 -0.0172 0.5273 60171TIP3 H190576 2.763 6.441 13.012 0.9236 0.5243 0.7776 60171TIP3 H290577 2.720 6.297 13.019 0.0534 0.6035 -1.9829 60172TIP3 OH290578 10.426 0.344 14.235 -0.2141 -0.3182 0.0481 60172TIP3 H190579 10.341 0.376 14.206 0.5176 0.3863 -1.4508 60172TIP3 H290580 10.474 0.423 14.259 0.6585 -0.5094 -0.9805 60173TIP3 OH290581 6.950 6.852 13.301 -0.3000 0.0800 0.0915 60173TIP3 H190582 6.987 6.937 13.323 1.3780 -0.7577 0.6289 60173TIP3 H290583 6.858 6.871 13.279 -0.9785 1.5620 3.6142 60174TIP3 OH290584 5.113 0.583 14.463 0.2685 -0.1047 0.3630 60174TIP3 H190585 5.019 0.573 14.453 0.2574 -0.9537 1.1656 60174TIP3 H290586 5.148 0.572 14.375 -0.4521 1.3728 -0.1401 60175TIP3 OH290587 3.461 5.405 11.486 -0.1806 -0.0004 0.5144 60175TIP3 H190588 3.394 5.431 11.548 0.0307 1.2597 0.2485 60175TIP3 H290589 3.501 5.487 11.457 0.2420 -0.5965 -0.7071 60176TIP3 OH290590 1.672 3.727 14.165 -0.2851 -0.3305 -0.1450 60176TIP3 H190591 1.724 3.689 14.236 1.0753 -2.2816 -2.0473 60176TIP3 H290592 1.734 3.783 14.117 -1.5916 2.3013 1.0219 60177TIP3 OH290593 6.459 3.973 14.610 0.1721 0.1421 -0.2238 60177TIP3 H190594 6.418 3.902 14.560 0.1456 0.1157 -0.1648 60177TIP3 H290595 6.480 3.934 14.694 1.1092 -0.0862 -0.5522 60178TIP3 OH290596 5.397 11.341 13.420 0.6368 0.6158 0.2264 60178TIP3 H190597 5.339 11.369 13.350 1.8691 -0.7708 -1.4308 60178TIP3 H290598 5.361 11.382 13.499 -2.4630 -0.0408 -0.7294 60179TIP3 OH290599 9.884 5.070 8.823 0.2318 -0.9928 -0.8564 60179TIP3 H190600 9.789 5.076 8.822 0.2006 -1.4817 -1.2556 60179TIP3 H290601 9.911 5.100 8.737 0.5653 0.8455 -0.1661 60180TIP3 OH290602 8.380 0.391 12.902 -0.3570 0.9825 0.8891 60180TIP3 H190603 8.393 0.304 12.940 -3.4403 0.4170 0.8963 60180TIP3 H290604 8.316 0.377 12.832 1.4839 2.7977 -1.3165 60181TIP3 OH290605 5.456 2.528 7.944 -0.6041 -0.5009 0.0930 60181TIP3 H190606 5.505 2.470 7.885 -1.2616 -1.9992 0.9533 60181TIP3 H290607 5.364 2.505 7.928 -0.8657 0.1460 0.6331 60182TIP3 OH290608 2.840 7.914 12.789 -0.1098 0.0251 -0.5645 60182TIP3 H190609 2.825 8.000 12.829 -0.0818 -0.9355 1.6305 60182TIP3 H290610 2.931 7.918 12.758 -0.2434 0.9055 -0.8936 60183TIP3 OH290611 5.465 1.939 8.344 0.2951 1.1108 -0.4777 60183TIP3 H190612 5.444 1.927 8.436 0.3145 1.9426 -0.3534 60183TIP3 H290613 5.416 2.017 8.318 -0.9404 0.0154 -1.5832 60184TIP3 OH290614 3.570 7.887 13.382 0.4442 0.0250 -0.0979 60184TIP3 H190615 3.513 7.920 13.313 1.7135 -0.5636 -1.4930 60184TIP3 H290616 3.637 7.954 13.393 -0.7396 0.9785 1.9325 60185TIP3 OH290617 10.748 4.135 10.032 0.2743 0.0292 0.5778 60185TIP3 H190618 10.720 4.125 10.123 0.5545 0.3461 0.7014 60185TIP3 H290619 10.692 4.074 9.983 0.8349 -0.9385 1.0926 60186TIP3 OH290620 8.349 6.004 11.038 0.3614 0.3806 -0.1665 60186TIP3 H190621 8.290 6.047 11.100 -0.6086 1.2799 -1.6575 60186TIP3 H290622 8.435 6.039 11.060 -0.4035 3.3819 -1.4432 60187TIP3 OH290623 11.173 4.289 9.761 0.2967 0.5013 0.2708 60187TIP3 H190624 11.111 4.220 9.787 1.5587 -0.8110 -0.0708 60187TIP3 H290625 11.128 4.336 9.691 -0.1798 -0.6796 -0.2440 60188TIP3 OH290626 6.221 5.040 12.865 -0.3029 0.5172 0.3143 60188TIP3 H190627 6.303 5.083 12.842 -1.1362 1.2679 -1.4865 60188TIP3 H290628 6.182 5.095 12.933 0.6825 0.1232 1.2203 60189TIP3 OH290629 5.354 5.403 12.513 0.3369 0.2604 0.3728 60189TIP3 H190630 5.414 5.475 12.528 -1.3620 1.9676 -0.6463 60189TIP3 H290631 5.308 5.393 12.597 0.4669 0.4573 0.4687 60190TIP3 OH290632 3.295 2.176 11.447 0.0389 0.1890 -0.5682 60190TIP3 H190633 3.388 2.154 11.458 0.2601 1.0795 -0.5662 60190TIP3 H290634 3.282 2.181 11.353 -0.2041 -0.7101 -0.5896 60191TIP3 OH290635 11.086 2.387 13.648 0.1792 -0.2275 0.2260 60191TIP3 H190636 11.181 2.383 13.634 0.1883 -0.2499 0.2967 60191TIP3 H290637 11.049 2.347 13.569 0.1799 1.1123 -0.4887 60192TIP3 OH290638 2.373 8.993 12.626 -0.3148 0.2657 0.1013 60192TIP3 H190639 2.464 9.015 12.647 0.4182 -1.5615 -0.9190 60192TIP3 H290640 2.325 9.011 12.707 0.7998 1.9225 0.4577 60193TIP3 OH290641 2.628 1.344 9.145 -0.5674 0.1642 -0.5072 60193TIP3 H190642 2.693 1.400 9.188 0.2741 -0.0210 -1.4944 60193TIP3 H290643 2.545 1.387 9.160 -0.2109 0.4596 0.7164 60194TIP3 OH290644 0.097 11.503 12.970 0.5350 -0.0957 -0.4690 60194TIP3 H190645 0.162 11.549 12.917 2.7278 -2.0838 0.3373 60194TIP3 H290646 0.102 11.545 13.056 -0.2667 0.6091 -0.7441 60195TIP3 OH290647 8.341 0.566 15.239 0.0198 0.2335 0.0063 60195TIP3 H190648 8.308 0.557 15.149 2.6242 -0.5993 -0.9719 60195TIP3 H290649 8.400 0.641 15.235 0.2175 0.1386 1.0139 60196TIP3 OH290650 8.751 0.420 9.904 -0.0968 0.2608 -0.2003 60196TIP3 H190651 8.814 0.459 9.964 -0.1224 1.0142 -0.6520 60196TIP3 H290652 8.735 0.487 9.838 -0.9257 -0.1316 -0.4244 60197TIP3 OH290653 1.778 2.308 11.763 -0.1966 -0.3852 -0.0264 60197TIP3 H190654 1.705 2.353 11.720 0.3437 -0.5750 -1.1702 60197TIP3 H290655 1.744 2.219 11.778 0.3639 -1.0285 -2.2076 60198TIP3 OH290656 10.356 8.708 15.133 -0.6295 -0.4104 -0.2493 60198TIP3 H190657 10.265 8.680 15.121 -1.0491 0.4684 0.6817 60198TIP3 H290658 10.350 8.782 15.193 0.6531 0.0827 -0.6931 60199TIP3 OH290659 3.803 0.448 9.646 -0.0019 0.3958 -0.3142 60199TIP3 H190660 3.812 0.542 9.632 -0.0122 0.2062 -1.7464 60199TIP3 H290661 3.796 0.411 9.558 -0.9287 -0.8585 0.2520 60200TIP3 OH290662 8.743 3.259 13.892 -0.5329 0.1156 0.0641 60200TIP3 H190663 8.660 3.221 13.862 -1.4694 0.8487 1.6315 60200TIP3 H290664 8.720 3.347 13.921 0.8339 0.3901 0.3743 60201TIP3 OH290665 5.062 0.987 13.559 -0.1663 0.0238 0.1161 60201TIP3 H190666 4.998 0.992 13.631 0.5880 1.7075 0.7248 60201TIP3 H290667 5.022 1.036 13.488 -0.6376 -1.1104 -0.4212 60202TIP3 OH290668 11.365 11.086 8.184 -0.0512 -0.0904 -0.2951 60202TIP3 H190669 11.418 11.122 8.113 -0.7358 0.2295 -0.6518 60202TIP3 H290670 11.368 10.991 8.170 -1.7046 0.0399 -1.8925 60203TIP3 OH290671 0.275 3.808 8.686 -0.0498 -0.2052 0.2294 60203TIP3 H190672 0.307 3.740 8.745 0.4671 -0.5387 -0.4236 60203TIP3 H290673 0.290 3.773 8.598 -0.8215 0.2812 -0.1064 60204TIP3 OH290674 7.340 1.544 12.557 0.3763 -0.1377 -0.2799 60204TIP3 H190675 7.384 1.568 12.475 1.2437 1.0691 0.4880 60204TIP3 H290676 7.412 1.519 12.616 -0.0321 0.8085 0.6656 60205TIP3 OH290677 9.789 1.776 9.310 -0.5537 0.2588 0.0057 60205TIP3 H190678 9.748 1.811 9.389 -0.5268 -0.6855 0.4440 60205TIP3 H290679 9.715 1.756 9.252 -0.6362 -0.0655 0.2209 60206TIP3 OH290680 5.061 6.031 14.244 -0.2624 -0.0151 0.0856 60206TIP3 H190681 5.017 6.067 14.166 -0.4905 -0.5008 -0.0131 60206TIP3 H290682 5.128 6.097 14.266 -1.0297 0.7338 0.2379 60207TIP3 OH290683 9.444 3.502 12.505 -0.3738 -0.7333 -0.0042 60207TIP3 H190684 9.416 3.411 12.514 -0.0607 -0.9774 -1.3636 60207TIP3 H290685 9.498 3.504 12.426 -0.0335 0.5559 0.2238 60208TIP3 OH290686 2.568 4.233 13.323 -0.7277 -0.4623 -0.6065 60208TIP3 H190687 2.654 4.193 13.314 -0.5705 -0.1757 -0.3880 60208TIP3 H290688 2.506 4.161 13.308 -0.4472 -0.9058 0.2722 60209TIP3 OH290689 5.582 10.563 13.384 -0.1871 -0.5106 0.4119 60209TIP3 H190690 5.652 10.513 13.427 0.0203 0.6232 1.4777 60209TIP3 H290691 5.505 10.548 13.438 -0.4723 -0.7830 -0.0646 60210TIP3 OH290692 2.713 10.002 12.197 0.2848 0.2670 0.0277 60210TIP3 H190693 2.734 10.094 12.187 -1.4094 0.5071 -1.6888 60210TIP3 H290694 2.720 9.986 12.291 -1.1979 2.6034 0.5982 60211TIP3 OH290695 10.794 10.782 13.020 0.1377 0.4607 0.4595 60211TIP3 H190696 10.831 10.694 13.029 1.5944 0.9702 -0.2368 60211TIP3 H290697 10.810 10.806 12.929 1.1782 2.0200 0.9918 60212TIP3 OH290698 10.798 4.784 11.350 0.3682 0.5761 -0.2443 60212TIP3 H190699 10.774 4.844 11.279 -0.2087 1.0535 0.3277 60212TIP3 H290700 10.894 4.782 11.350 0.3691 0.6462 -0.9675 60213TIP3 OH290701 5.785 0.743 10.809 0.7237 -0.7202 0.9118 60213TIP3 H190702 5.829 0.792 10.740 0.7788 -0.1353 1.3596 60213TIP3 H290703 5.771 0.656 10.771 -1.2931 0.2133 -0.6939 60214TIP3 OH290704 6.861 5.577 10.659 -0.0167 0.9690 0.0954 60214TIP3 H190705 6.804 5.537 10.725 0.3137 0.0787 -0.1393 60214TIP3 H290706 6.826 5.546 10.576 0.8467 0.3521 -0.0500 60215TIP3 OH290707 0.374 4.701 8.990 0.0260 0.1933 -0.6293 60215TIP3 H190708 0.283 4.679 9.010 -0.5489 1.5082 -1.6285 60215TIP3 H290709 0.413 4.618 8.965 -0.7967 -0.4577 0.1650 60216TIP3 OH290710 4.597 3.480 12.058 -0.2628 -0.2686 0.4205 60216TIP3 H190711 4.660 3.528 12.112 -1.2945 0.0155 1.4162 60216TIP3 H290712 4.631 3.391 12.055 1.0309 0.2245 -0.4216 60217TIP3 OH290713 7.048 11.299 9.030 0.0936 0.1567 -0.2871 60217TIP3 H190714 7.061 11.213 9.070 -2.0398 0.2497 0.7648 60217TIP3 H290715 7.128 11.347 9.051 0.1226 -0.6510 1.6837 60218TIP3 OH290716 3.904 10.569 12.098 0.0762 -0.1064 -0.0250 60218TIP3 H190717 3.948 10.586 12.014 0.3694 -2.9728 -0.5584 60218TIP3 H290718 3.856 10.650 12.116 1.0265 1.0802 -2.2971 60219TIP3 OH290719 6.696 3.498 10.872 -0.1734 0.2361 0.1739 60219TIP3 H190720 6.671 3.406 10.869 0.1051 0.1822 -0.6497 60219TIP3 H290721 6.618 3.545 10.843 0.3395 0.1262 -1.4393 60220TIP3 OH290722 8.907 10.267 10.399 0.1880 0.0808 -0.0710 60220TIP3 H190723 8.892 10.308 10.314 2.0652 1.2745 0.0935 60220TIP3 H290724 8.876 10.331 10.463 1.6397 0.5888 0.1627 60221TIP3 OH290725 8.469 1.324 8.887 -0.0259 0.1360 -0.0280 60221TIP3 H190726 8.483 1.413 8.856 2.4877 -0.5168 -1.0175 60221TIP3 H290727 8.519 1.318 8.968 -0.2454 -0.3657 0.0786 60222TIP3 OH290728 3.846 5.860 12.174 0.1068 0.3425 0.7093 60222TIP3 H190729 3.853 5.860 12.270 -0.2616 -0.0343 0.7402 60222TIP3 H290730 3.769 5.807 12.156 -0.3121 1.1062 0.2293 60223TIP3 OH290731 10.716 7.071 12.604 -0.1063 -0.2948 -0.6452 60223TIP3 H190732 10.716 7.165 12.622 -1.3886 -0.9074 3.7086 60223TIP3 H290733 10.790 7.036 12.655 0.9689 -1.6213 -2.9640 60224TIP3 OH290734 4.016 5.532 10.910 -0.8335 -0.4227 0.1913 60224TIP3 H190735 3.936 5.522 10.858 1.0092 -0.4546 -2.9301 60224TIP3 H290736 4.035 5.625 10.906 0.6579 -0.7325 -1.5606 60225TIP3 OH290737 11.043 1.351 10.404 0.3022 -0.1705 0.7654 60225TIP3 H190738 11.027 1.259 10.385 -2.3130 0.5716 -1.3357 60225TIP3 H290739 11.008 1.364 10.492 0.2161 -1.0800 0.8746 60226TIP3 OH290740 8.694 3.604 9.683 -0.3773 0.4618 -0.0990 60226TIP3 H190741 8.628 3.535 9.684 0.1614 -0.0536 0.7600 60226TIP3 H290742 8.664 3.664 9.615 -2.3358 0.8251 0.9976 60227TIP3 OH290743 10.239 1.136 14.763 0.2414 0.1487 0.1857 60227TIP3 H190744 10.210 1.049 14.738 -0.2171 0.2224 0.4436 60227TIP3 H290745 10.216 1.143 14.856 1.4414 0.0678 0.5028 60228TIP3 OH290746 9.090 0.360 14.465 -0.2619 -0.3360 -0.5965 60228TIP3 H190747 9.058 0.414 14.393 -0.9797 -0.2709 -0.2408 60228TIP3 H290748 9.176 0.329 14.436 -0.3007 0.1445 -1.2388 60229TIP3 OH290749 2.641 11.274 9.987 -0.8952 -0.0459 0.3040 60229TIP3 H190750 2.734 11.264 9.969 -0.7815 0.2746 0.6996 60229TIP3 H290751 2.616 11.354 9.941 -0.6493 0.6615 1.3651 60230TIP3 OH290752 7.105 3.446 13.588 0.0575 0.5004 -0.7800 60230TIP3 H190753 7.149 3.525 13.558 -0.9215 1.6553 0.7018 60230TIP3 H290754 7.083 3.463 13.679 1.2086 -2.1249 0.0939 60231TIP3 OH290755 8.550 10.868 14.124 -0.0988 -0.4388 0.0318 60231TIP3 H190756 8.528 10.776 14.104 -1.2899 -0.8182 2.7095 60231TIP3 H290757 8.465 10.912 14.129 0.4009 0.5314 0.1277 60232TIP3 OH290758 0.598 11.475 13.924 0.5104 -0.4106 0.1246 60232TIP3 H190759 0.643 11.500 13.844 1.3584 -2.2788 -0.0376 60232TIP3 H290760 0.647 11.518 13.994 -1.4708 2.9876 -0.3502 60233TIP3 OH290761 2.075 9.229 14.250 0.4674 -0.4446 -0.2062 60233TIP3 H190762 2.156 9.180 14.265 0.1055 -1.0989 -0.3131 60233TIP3 H290763 2.099 9.320 14.264 0.9830 -0.7146 0.7731 60234TIP3 OH290764 10.593 0.648 14.915 -0.2698 0.2940 0.3845 60234TIP3 H190765 10.632 0.644 14.828 0.0975 -0.1331 0.5696 60234TIP3 H290766 10.637 0.579 14.965 -0.1841 0.8033 1.0260 60235TIP3 OH290767 5.284 1.040 15.034 -0.6568 -1.2773 0.6029 60235TIP3 H190768 5.306 0.952 15.004 -2.1140 -1.6418 0.5389 60235TIP3 H290769 5.211 1.027 15.094 -0.7433 -0.1210 0.7690 60236TIP3 OH290770 7.935 9.896 7.326 0.0324 -0.6584 -0.3710 60236TIP3 H190771 7.883 9.817 7.341 -0.0524 -0.5001 0.1840 60236TIP3 H290772 7.940 9.903 7.231 0.8608 -1.8692 -0.4427 60237TIP3 OH290773 5.383 3.895 10.845 0.3017 0.2664 -0.5256 60237TIP3 H190774 5.474 3.904 10.819 0.4640 2.2721 0.5613 60237TIP3 H290775 5.386 3.870 10.937 -0.2446 0.7886 -0.3602 60238TIP3 OH290776 6.921 2.357 10.070 -0.6048 -0.5949 -0.3163 60238TIP3 H190777 6.931 2.267 10.101 -0.1931 0.1648 1.9412 60238TIP3 H290778 7.007 2.381 10.037 -0.4349 -0.7084 0.0378 60239TIP3 OH290779 6.044 1.767 10.549 0.5548 -0.6719 0.0406 60239TIP3 H190780 5.959 1.811 10.558 0.3955 -1.0986 0.6638 60239TIP3 H290781 6.043 1.733 10.459 -0.2946 -1.3924 0.3008 60240TIP3 OH290782 10.257 1.409 11.592 0.0421 0.0347 0.4139 60240TIP3 H190783 10.265 1.361 11.510 -1.5931 -1.3144 0.9789 60240TIP3 H290784 10.278 1.346 11.660 1.3436 1.1287 1.0737 60241TIP3 OH290785 4.699 8.388 11.378 -0.4115 0.0408 0.2643 60241TIP3 H190786 4.708 8.476 11.341 -0.7653 -0.2590 -0.5414 60241TIP3 H290787 4.648 8.339 11.314 -1.4160 -0.3688 1.3180 60242TIP3 OH290788 1.790 1.326 13.352 0.5064 0.1834 0.0464 60242TIP3 H190789 1.823 1.288 13.433 -1.2927 -0.3953 0.5604 60242TIP3 H290790 1.855 1.302 13.286 1.8544 0.4184 1.2473 60243TIP3 OH290791 3.017 1.702 14.316 0.2571 -0.1074 -0.0527 60243TIP3 H190792 3.026 1.777 14.257 0.2842 -0.5821 -0.6542 60243TIP3 H290793 2.936 1.659 14.287 0.3370 -0.4112 0.1759 60244TIP3 OH290794 1.523 5.424 13.929 -0.2732 0.0259 0.0918 60244TIP3 H190795 1.567 5.343 13.902 0.0631 -0.2356 1.3860 60244TIP3 H290796 1.515 5.475 13.848 0.9169 -0.6311 -0.4588 60245TIP3 OH290797 9.683 2.461 8.822 -0.2359 -0.6232 0.5646 60245TIP3 H190798 9.643 2.499 8.744 1.3634 -0.1949 -0.0921 60245TIP3 H290799 9.647 2.511 8.895 -0.2501 0.2902 -0.0601 60246TIP3 OH290800 11.176 10.724 13.903 -0.4429 0.0822 -0.5587 60246TIP3 H190801 11.240 10.665 13.942 -0.1530 0.4156 -0.5234 60246TIP3 H290802 11.194 10.721 13.809 0.2869 0.9297 -0.4636 60247TIP3 OH290803 2.272 6.213 7.689 -0.0553 0.1277 -0.3889 60247TIP3 H190804 2.296 6.288 7.634 0.5358 -0.0806 -0.4230 60247TIP3 H290805 2.354 6.164 7.699 -0.1101 0.2428 0.7941 60248TIP3 OH290806 10.223 6.774 14.227 0.2925 -0.1585 -0.0975 60248TIP3 H190807 10.275 6.704 14.187 -2.0760 -1.8967 -0.3159 60248TIP3 H290808 10.198 6.739 14.313 0.9968 1.4179 0.7914 60249TIP3 OH290809 6.193 11.398 8.864 0.1006 -0.1981 -0.0973 60249TIP3 H190810 6.207 11.480 8.912 0.3913 -0.0310 -0.4603 60249TIP3 H290811 6.272 11.346 8.881 0.6952 0.2922 -1.2422 60250TIP3 OH290812 0.968 6.294 13.096 0.2607 0.3677 0.3002 60250TIP3 H190813 0.952 6.204 13.068 0.6946 0.3975 -0.0533 60250TIP3 H290814 0.948 6.294 13.190 0.2453 -0.0914 0.2992 60251TIP3 OH290815 0.220 9.225 14.667 0.0328 0.2628 -0.5218 60251TIP3 H190816 0.246 9.288 14.600 0.2885 1.1552 0.4068 60251TIP3 H290817 0.177 9.277 14.734 -0.7908 -0.7033 -0.2663 60252TIP3 OH290818 11.050 9.659 8.469 0.0576 0.0125 0.1264 60252TIP3 H190819 11.143 9.636 8.470 -0.5229 -2.7528 0.5169 60252TIP3 H290820 11.020 9.642 8.558 -1.4568 -2.6731 -0.7648 60253TIP3 OH290821 0.608 8.896 10.998 0.2155 -0.1652 -0.2494 60253TIP3 H190822 0.651 8.979 11.019 -0.3715 -0.0789 0.7000 60253TIP3 H290823 0.578 8.863 11.083 1.6086 -2.0315 -0.4030 60254TIP3 OH290824 6.359 1.800 11.505 -0.1942 0.3310 -0.0027 60254TIP3 H190825 6.399 1.714 11.520 0.5648 1.0807 3.0059 60254TIP3 H290826 6.431 1.854 11.470 0.5970 0.7880 2.1820 60255TIP3 OH290827 8.850 7.463 11.684 0.2570 -0.0420 0.1408 60255TIP3 H190828 8.893 7.437 11.603 0.1720 -0.8628 0.3557 60255TIP3 H290829 8.921 7.475 11.747 0.1991 -1.5101 0.5284 60256TIP3 OH290830 7.023 1.995 8.211 -0.0365 -0.1167 -0.1077 60256TIP3 H190831 7.006 1.911 8.253 -0.4192 -0.2559 -0.5285 60256TIP3 H290832 7.085 1.974 8.141 0.6434 0.1235 0.4155 60257TIP3 OH290833 8.292 11.060 15.043 -0.3639 0.3214 0.4179 60257TIP3 H190834 8.265 11.150 15.062 -2.1462 0.2782 -1.5384 60257TIP3 H290835 8.266 11.011 15.121 -2.0899 1.0342 0.3310 60258TIP3 OH290836 9.634 10.753 13.512 0.3466 0.3066 -0.6508 60258TIP3 H190837 9.627 10.826 13.450 -0.4310 0.7131 -0.1052 60258TIP3 H290838 9.703 10.779 13.573 0.3978 0.3739 -0.7379 60259TIP3 OH290839 3.255 5.477 8.931 0.1970 -0.3693 0.2512 60259TIP3 H190840 3.257 5.382 8.940 -2.4272 -0.6200 -0.6770 60259TIP3 H290841 3.278 5.493 8.840 -0.4247 -0.2374 0.1092 60260TIP3 OH290842 8.702 2.707 7.786 -0.0213 -0.1985 -0.0116 60260TIP3 H190843 8.667 2.678 7.701 -1.3000 -1.3045 0.8551 60260TIP3 H290844 8.758 2.636 7.815 -0.8212 -0.5276 0.7690 60261TIP3 OH290845 8.572 8.842 12.049 0.1802 -0.4695 0.0401 60261TIP3 H190846 8.491 8.804 12.013 -0.7314 -1.3091 2.7288 60261TIP3 H290847 8.541 8.907 12.112 1.6672 0.2584 0.0464 60262TIP3 OH290848 5.510 4.699 12.469 -0.0320 0.0485 0.7445 60262TIP3 H190849 5.485 4.787 12.495 0.7974 0.7119 -0.5986 60262TIP3 H290850 5.429 4.659 12.438 -0.7532 -0.2774 2.8722 60263TIP3 OH290851 9.592 8.754 12.464 0.6307 -0.4294 -0.1156 60263TIP3 H190852 9.513 8.705 12.440 1.0771 -1.4068 0.3238 60263TIP3 H290853 9.596 8.746 12.559 -0.4472 2.3363 0.2539 60264TIP3 OH290854 3.564 9.820 12.712 0.2559 0.3712 0.2540 60264TIP3 H190855 3.484 9.867 12.686 1.1902 0.7492 -2.2696 60264TIP3 H290856 3.543 9.728 12.698 0.3060 0.4843 -0.6339 60265TIP3 OH290857 6.023 0.119 13.484 -0.0667 0.1902 -0.7479 60265TIP3 H190858 6.084 0.108 13.411 -1.0488 -0.4546 -1.4858 60265TIP3 H290859 6.062 0.068 13.556 0.4361 0.0749 -1.0978 60266TIP3 OH290860 8.819 2.695 14.146 0.1362 0.1717 0.0332 60266TIP3 H190861 8.778 2.634 14.085 2.2345 -0.6935 -0.6084 60266TIP3 H290862 8.884 2.742 14.093 -0.8142 2.3807 0.7169 60267TIP3 OH290863 2.083 0.406 10.245 0.1689 0.0700 0.3306 60267TIP3 H190864 2.128 0.490 10.232 -0.6262 0.2904 -1.2507 60267TIP3 H290865 2.001 0.416 10.197 -0.0814 -1.5144 0.3898 60268TIP3 OH290866 5.820 3.182 8.051 0.1271 -0.1560 0.0382 60268TIP3 H190867 5.800 3.172 8.144 -0.3421 0.1722 -0.0277 60268TIP3 H290868 5.905 3.139 8.041 1.1548 1.5505 1.0086 60269TIP3 OH290869 0.155 4.841 15.099 -0.8100 0.2901 -0.2558 60269TIP3 H190870 0.085 4.896 15.134 0.0674 0.2477 1.7026 60269TIP3 H290871 0.131 4.752 15.125 -0.7888 0.0799 -0.9335 60270TIP3 OH290872 1.827 4.618 13.126 -0.0690 -0.4183 -0.2286 60270TIP3 H190873 1.853 4.698 13.171 -0.7260 -0.0045 -0.5728 60270TIP3 H290874 1.770 4.572 13.187 -0.5615 -0.0980 -0.4475 60271TIP3 OH290875 10.889 6.088 15.598 -0.0779 0.0741 0.1970 60271TIP3 H190876 10.977 6.107 15.564 -0.2858 -1.5132 -1.3802 60271TIP3 H290877 10.904 6.060 15.688 1.1072 -0.6344 -0.1963 60272TIP3 OH290878 5.161 5.532 15.065 0.0085 -0.4577 0.4510 60272TIP3 H190879 5.098 5.481 15.117 -0.3401 -1.4211 -0.8806 60272TIP3 H290880 5.245 5.489 15.081 0.2226 0.3435 1.6003 60273TIP3 OH290881 10.580 7.085 14.268 0.4555 0.0973 0.1876 60273TIP3 H190882 10.543 7.018 14.326 -0.5194 0.4974 0.0462 60273TIP3 H290883 10.667 7.102 14.303 0.2872 -0.4445 0.8891 60274TIP3 OH290884 10.279 4.391 14.879 0.0802 0.2470 0.0278 60274TIP3 H190885 10.278 4.316 14.937 0.8650 0.5853 0.4920 60274TIP3 H290886 10.197 4.437 14.898 1.2377 1.4924 2.4138 60275TIP3 OH290887 2.196 6.715 14.227 0.0676 -0.0544 -0.0785 60275TIP3 H190888 2.109 6.741 14.198 -0.4760 -1.6000 0.0430 60275TIP3 H290889 2.204 6.749 14.316 -0.0462 0.8348 -0.3985 60276TIP3 OH290890 8.262 3.203 12.584 0.6333 -0.5437 0.1022 60276TIP3 H190891 8.316 3.126 12.600 1.5133 -0.1508 -0.8401 60276TIP3 H290892 8.264 3.214 12.489 -1.0800 -0.4812 0.0496 60277TIP3 OH290893 6.676 0.238 12.984 0.0508 0.0418 0.8836 60277TIP3 H190894 6.726 0.294 13.044 0.8528 1.8381 -1.3352 60277TIP3 H290895 6.585 0.249 13.012 0.1084 2.9964 0.1835 60278TIP3 OH290896 2.464 11.307 14.397 0.0318 -0.5768 -0.1704 60278TIP3 H190897 2.428 11.275 14.480 1.4806 0.8948 1.0993 60278TIP3 H290898 2.557 11.318 14.414 0.0801 1.4249 -1.4343 60279TIP3 OH290899 1.403 5.237 15.521 -0.0184 -0.0820 -0.4132 60279TIP3 H190900 1.466 5.305 15.545 0.3165 -1.4148 2.9542 60279TIP3 H290901 1.456 5.163 15.492 -0.1999 -0.2133 -0.4148 60280TIP3 OH290902 3.300 7.385 13.738 -0.0375 -0.1422 0.0913 60280TIP3 H190903 3.267 7.337 13.662 -0.7741 1.2333 -0.4850 60280TIP3 H290904 3.260 7.472 13.732 2.2401 1.0290 0.3495 60281TIP3 OH290905 8.948 7.126 14.226 -0.0160 -0.3776 0.5990 60281TIP3 H190906 8.888 7.061 14.263 0.1715 -0.8690 0.0562 60281TIP3 H290907 8.996 7.078 14.158 -0.6277 0.5988 -0.5529 60282TIP3 OH290908 5.268 1.208 12.050 0.6944 -0.0680 -0.2346 60282TIP3 H190909 5.212 1.156 12.107 1.5565 -1.8272 -0.9101 60282TIP3 H290910 5.319 1.143 12.001 0.6582 1.3714 -2.3168 60283TIP3 OH290911 1.167 2.376 11.143 -0.1583 -0.1210 0.4971 60283TIP3 H190912 1.104 2.378 11.215 -0.2520 1.5377 0.4028 60283TIP3 H290913 1.113 2.371 11.064 -0.0531 -2.0691 0.5000 60284TIP3 OH290914 3.018 6.191 10.768 -0.4787 -0.0111 0.2702 60284TIP3 H190915 2.981 6.270 10.728 -0.5294 -0.2570 -0.1746 60284TIP3 H290916 3.003 6.122 10.704 0.1695 -0.2466 0.3676 60285TIP3 OH290917 7.040 10.178 10.333 -0.0606 -0.5456 0.0242 60285TIP3 H190918 7.066 10.260 10.376 -0.2613 -0.1389 -0.6055 60285TIP3 H290919 7.122 10.130 10.322 -0.0075 -0.6465 0.8394 60286TIP3 OH290920 6.160 10.737 9.730 -0.4039 -0.2119 0.1395 60286TIP3 H190921 6.087 10.780 9.775 -0.5525 -1.6184 1.2826 60286TIP3 H290922 6.131 10.647 9.717 1.1139 -0.8031 0.6154 60287TIP3 OH290923 6.401 9.583 11.958 0.8183 -0.1060 -0.9267 60287TIP3 H190924 6.386 9.495 11.922 0.0311 -0.8255 1.0394 60287TIP3 H290925 6.318 9.608 11.998 1.3616 1.0629 -0.4815 60288TIP3 OH290926 9.896 9.258 9.903 0.2551 -0.2506 -0.2626 60288TIP3 H190927 9.859 9.340 9.935 0.6933 -0.2641 0.3053 60288TIP3 H290928 9.983 9.282 9.872 0.1796 -0.4092 -0.6030 60289TIP3 OH290929 6.478 3.224 14.765 0.3978 0.1508 -0.5985 60289TIP3 H190930 6.526 3.239 14.846 -0.6622 -2.3436 0.6048 60289TIP3 H290931 6.389 3.254 14.783 -0.2562 -1.8719 -0.1816 60290TIP3 OH290932 8.994 5.203 13.503 0.3417 -0.4501 -0.6140 60290TIP3 H190933 9.062 5.155 13.456 -0.9685 -2.3653 -0.6808 60290TIP3 H290934 8.913 5.160 13.478 -0.9286 1.6913 -0.4644 60291TIP3 OH290935 9.631 0.318 12.286 0.4240 -0.4905 -0.3380 60291TIP3 H190936 9.650 0.383 12.218 -1.4741 0.1807 -0.2864 60291TIP3 H290937 9.717 0.286 12.314 1.2949 0.1856 -2.1081 60292TIP3 OH290938 9.223 4.251 13.356 0.2636 0.5723 -0.3867 60292TIP3 H190939 9.154 4.317 13.350 1.4271 1.7682 -1.2899 60292TIP3 H290940 9.227 4.211 13.269 -1.1445 -1.5155 0.4302 60293TIP3 OH290941 5.777 5.582 13.578 -0.3536 0.1095 -0.0951 60293TIP3 H190942 5.748 5.521 13.646 0.8264 0.0886 0.4110 60293TIP3 H290943 5.750 5.668 13.610 -0.3590 0.0332 0.1065 60294TIP3 OH290944 3.478 0.859 10.234 -0.3767 -0.0837 0.1684 60294TIP3 H190945 3.441 0.888 10.151 -3.6474 -0.6428 1.2991 60294TIP3 H290946 3.454 0.927 10.297 0.5798 -0.4826 1.0018 60295TIP3 OH290947 9.182 3.941 14.202 0.0712 -0.3103 -0.0545 60295TIP3 H190948 9.266 3.905 14.172 0.4169 0.1884 0.2902 60295TIP3 H290949 9.137 3.966 14.121 0.3462 -0.3862 -0.2344 60296TIP3 OH290950 5.366 6.067 10.760 0.2713 0.0699 0.0161 60296TIP3 H190951 5.419 6.055 10.681 0.2641 0.1167 0.0043 60296TIP3 H290952 5.276 6.059 10.731 0.2875 -0.9977 0.1921 60297TIP3 OH290953 4.421 0.059 7.124 0.0207 0.0643 -0.8830 60297TIP3 H190954 4.341 0.113 7.118 0.2327 0.4794 -0.1454 60297TIP3 H290955 4.388 -0.031 7.128 -0.3574 0.1556 -1.7723 60298TIP3 OH290956 4.206 1.737 9.325 0.5015 0.3497 -0.2983 60298TIP3 H190957 4.171 1.664 9.274 1.1749 0.4573 -0.9347 60298TIP3 H290958 4.132 1.797 9.335 -0.1031 -0.4768 0.3736 60299TIP3 OH290959 4.433 2.917 12.826 -0.3419 0.0054 0.4390 60299TIP3 H190960 4.524 2.931 12.798 -0.7762 2.0330 -0.1514 60299TIP3 H290961 4.400 2.849 12.766 -0.1026 1.5009 -1.5017 60300TIP3 OH290962 7.756 9.744 14.071 -0.4876 -0.2782 0.0845 60300TIP3 H190963 7.846 9.738 14.039 -0.5941 1.2134 -0.5449 60300TIP3 H290964 7.755 9.688 14.149 0.5418 -1.6196 -0.8216 60301TIP3 OH290965 1.879 8.061 13.437 0.1876 -0.1838 0.4365 60301TIP3 H190966 1.962 8.015 13.423 -1.1023 -2.5854 0.1504 60301TIP3 H290967 1.879 8.131 13.372 1.2525 -1.2221 -0.7274 60302TIP3 OH290968 4.092 9.231 13.277 0.5852 0.0287 0.1578 60302TIP3 H190969 4.128 9.167 13.216 -0.1289 0.6663 -0.9746 60302TIP3 H290970 4.107 9.193 13.364 -0.3625 -1.9534 -0.4941 60303TIP3 OH290971 9.108 9.000 10.781 -0.2636 0.4573 -0.4868 60303TIP3 H190972 9.059 9.074 10.816 -1.9191 -0.4844 -0.6963 60303TIP3 H290973 9.064 8.923 10.816 1.7975 -0.4781 0.2512 60304TIP3 OH290974 6.751 10.291 12.789 0.0218 -0.2884 0.1725 60304TIP3 H190975 6.773 10.336 12.870 1.7820 0.0969 -0.4652 60304TIP3 H290976 6.724 10.362 12.729 -0.7837 -0.5164 0.2478 60305TIP3 OH290977 7.863 9.872 12.678 0.1648 -0.0773 -0.6280 60305TIP3 H190978 7.873 9.968 12.677 -0.0007 -0.0631 -0.9943 60305TIP3 H290979 7.951 9.838 12.667 0.3353 0.0260 0.3164 60306TIP3 OH290980 8.710 0.218 9.703 0.1835 -0.2691 -0.4232 60306TIP3 H190981 8.794 0.189 9.739 -0.0565 -0.4719 -0.0189 60306TIP3 H290982 8.710 0.313 9.715 0.4950 -0.2291 -0.7260 60307TIP3 OH290983 0.524 3.598 7.045 -0.1951 -0.3625 0.5052 60307TIP3 H190984 0.525 3.569 6.954 1.0652 0.3034 0.2837 60307TIP3 H290985 0.435 3.580 7.076 -0.6348 -0.5796 -0.8532 60308TIP3 OH290986 8.858 10.855 7.942 -0.6438 -0.2711 -0.0415 60308TIP3 H190987 8.791 10.792 7.917 -1.3479 0.5037 -0.1427 60308TIP3 H290988 8.809 10.932 7.970 0.2105 0.4001 -0.3694 60309TIP3 OH290989 4.366 5.433 10.009 0.4618 0.3873 0.1902 60309TIP3 H190990 4.289 5.397 9.965 1.2204 0.1376 -0.9910 60309TIP3 H290991 4.425 5.457 9.937 3.1323 -2.9861 1.0211 60310TIP3 OH290992 6.219 3.684 11.888 -0.3545 0.2105 -0.2302 60310TIP3 H190993 6.176 3.763 11.921 -0.7989 0.9500 -2.3910 60310TIP3 H290994 6.281 3.716 11.822 0.4071 -1.1639 -0.2280 60311TIP3 OH290995 10.892 2.105 12.783 0.0886 -0.0019 0.0840 60311TIP3 H190996 10.802 2.075 12.768 -0.2835 0.8456 0.5361 60311TIP3 H290997 10.920 2.139 12.698 -0.3934 0.6582 0.1810 60312TIP3 OH290998 0.236 8.420 9.902 -0.2723 -0.1022 0.3226 60312TIP3 H190999 0.188 8.368 9.837 0.7983 -2.0481 0.9967 60312TIP3 H291000 0.302 8.467 9.850 -0.2065 -0.6996 -0.1461 60313TIP3 OH291001 7.932 4.379 11.776 0.5689 -0.8150 0.2894 60313TIP3 H191002 7.880 4.397 11.699 0.1333 -2.1949 0.2311 60313TIP3 H291003 7.882 4.415 11.849 1.1219 0.7534 -0.0616 60314TIP3 OH291004 9.300 4.089 8.311 -0.4753 -0.0013 0.2652 60314TIP3 H191005 9.265 4.072 8.399 -2.8385 -1.3265 -0.8323 60314TIP3 H291006 9.233 4.144 8.269 -1.3357 -2.5192 -1.9071 60315TIP3 OH291007 1.233 6.152 9.072 0.0727 0.2493 -0.7123 60315TIP3 H191008 1.297 6.083 9.055 2.1007 1.2175 2.2459 60315TIP3 H291009 1.280 6.233 9.053 -0.3285 0.9731 1.2047 60316TIP3 OH291010 1.888 0.002 10.072 0.0613 -0.5066 -0.4557 60316TIP3 H191011 1.914 -0.024 9.983 -0.6308 0.3296 -0.9085 60316TIP3 H291012 1.807 0.051 10.060 -1.0972 -2.0197 0.8231 60317TIP3 OH291013 5.812 3.721 12.223 0.4098 -0.8016 0.6082 60317TIP3 H191014 5.721 3.714 12.252 0.6527 -1.5565 1.2464 60317TIP3 H291015 5.852 3.638 12.251 0.6456 -1.6726 -2.0020 60318TIP3 OH291016 5.610 8.383 11.391 -0.1032 -0.7145 0.3834 60318TIP3 H191017 5.683 8.399 11.451 0.8027 -1.5227 -0.4464 60318TIP3 H291018 5.627 8.295 11.357 -0.0228 0.0947 -1.7917 60319TIP3 OH291019 8.114 5.281 11.350 0.4451 0.2487 -0.5383 60319TIP3 H191020 8.204 5.291 11.318 1.3987 -0.5569 1.7348 60319TIP3 H291021 8.091 5.191 11.329 -0.5275 0.9016 -2.5986 60320TIP3 OH291022 5.638 2.946 10.856 0.1727 0.2481 -0.1576 60320TIP3 H191023 5.691 2.942 10.936 -0.9965 -0.4309 0.6063 60320TIP3 H291024 5.638 2.857 10.823 -0.3019 0.2863 -0.2726 60321TIP3 OH291025 1.878 9.754 13.230 0.5463 0.1763 -0.0309 60321TIP3 H191026 1.864 9.753 13.325 -1.2806 -0.5791 -0.2667 60321TIP3 H291027 1.793 9.729 13.193 1.3069 0.1570 -1.8607 60322TIP3 OH291028 6.806 3.403 13.444 -0.2151 0.5297 0.1339 60322TIP3 H191029 6.900 3.405 13.459 -0.1916 1.4139 -0.0763 60322TIP3 H291030 6.767 3.432 13.527 -0.3044 0.2769 0.1835 60323TIP3 OH291031 11.171 8.586 13.030 -0.0475 -0.5573 0.4638 60323TIP3 H191032 11.173 8.611 12.938 -0.2167 -0.9833 0.3457 60323TIP3 H291033 11.117 8.508 13.033 0.5998 -1.0011 0.8112 60324TIP3 OH291034 0.315 1.429 7.988 0.0538 0.3039 -0.5333 60324TIP3 H191035 0.337 1.496 8.052 0.2497 -0.4791 0.2340 60324TIP3 H291036 0.298 1.478 7.907 1.1875 1.2021 -0.2580 60325TIP3 OH291037 11.108 5.886 10.616 -0.1869 -0.3794 0.6541 60325TIP3 H191038 11.130 5.945 10.688 -0.7065 0.7223 -0.0672 60325TIP3 H291039 11.038 5.831 10.650 -0.2102 -0.0820 1.0959 60326TIP3 OH291040 6.997 5.308 10.653 -0.0722 0.1539 -0.7366 60326TIP3 H191041 6.979 5.388 10.604 -0.4460 -0.7206 -2.0552 60326TIP3 H291042 7.091 5.312 10.671 0.2499 0.0641 -2.3189 60327TIP3 OH291043 9.540 1.993 14.917 -0.3263 0.2989 -0.8217 60327TIP3 H191044 9.558 1.962 15.006 -1.8171 -2.8925 -1.4690 60327TIP3 H291045 9.572 1.923 14.861 -0.2873 1.8021 -2.7784 60328TIP3 OH291046 0.793 4.470 7.205 -0.4025 -0.2044 -0.1194 60328TIP3 H191047 0.883 4.440 7.193 -0.3635 -0.1837 0.1090 60328TIP3 H291048 0.802 4.559 7.240 -0.5154 0.0132 -0.6302 60329TIP3 OH291049 1.314 3.526 11.503 -0.1585 0.4166 -0.4545 60329TIP3 H191050 1.251 3.529 11.574 -0.5501 -2.4397 -0.5654 60329TIP3 H291051 1.262 3.507 11.425 0.6230 -0.3577 -0.8187 60330TIP3 OH291052 8.738 10.723 14.282 0.3831 -0.3107 0.3209 60330TIP3 H191053 8.683 10.758 14.211 1.3325 0.3562 -0.1123 60330TIP3 H291054 8.823 10.708 14.240 0.6084 -1.0820 1.0403 60331TIP3 OH291055 2.224 0.308 10.894 0.1358 0.8133 -0.3128 60331TIP3 H191056 2.214 0.362 10.815 1.0991 1.9437 0.3064 60331TIP3 H291057 2.161 0.236 10.882 -0.3604 1.4380 -1.6926 60332TIP3 OH291058 3.084 9.594 9.030 -0.3029 -0.3873 -0.3101 60332TIP3 H191059 3.101 9.517 9.085 2.8344 -1.2423 -2.2237 60332TIP3 H291060 3.040 9.655 9.089 1.1664 -1.9230 2.6586 60333TIP3 OH291061 10.820 10.767 9.586 -0.5087 0.3745 0.1145 60333TIP3 H191062 10.836 10.836 9.650 0.4023 0.5352 -0.2706 60333TIP3 H291063 10.729 10.781 9.558 -1.0904 0.0054 1.7025 60334TIP3 OH291064 1.428 9.453 10.819 0.2787 0.0150 -0.2343 60334TIP3 H191065 1.473 9.421 10.742 0.6607 1.5904 -0.7035 60334TIP3 H291066 1.454 9.393 10.889 0.4754 -1.0226 -1.1666 60335TIP3 OH291067 5.064 2.021 11.969 -0.8082 -0.3493 -0.1504 60335TIP3 H191068 5.061 2.001 11.876 0.4659 -1.0387 -0.0674 60335TIP3 H291069 5.000 1.962 12.009 -3.2009 1.6451 -0.8096 60336TIP3 OH291070 10.002 7.956 12.932 0.3630 -0.1146 0.0003 60336TIP3 H191071 10.084 7.907 12.937 1.7022 1.9407 -0.4705 60336TIP3 H291072 10.003 8.012 13.009 -2.3410 -2.3959 1.8975 60337TIP3 OH291073 9.916 1.919 7.797 0.2014 0.0168 0.3777 60337TIP3 H191074 9.835 1.962 7.769 0.0361 -0.0626 0.7255 60337TIP3 H291075 9.960 1.895 7.716 -0.8188 -1.2597 0.1592 60338TIP3 OH291076 11.259 10.788 11.049 0.0303 -0.4180 -0.3846 60338TIP3 H191077 11.219 10.859 10.999 0.3414 -0.2262 -0.3646 60338TIP3 H291078 11.185 10.730 11.071 -0.1323 -0.4297 -0.9327 60339TIP3 OH291079 2.367 11.507 14.222 -0.1153 0.4552 0.0897 60339TIP3 H191080 2.276 11.488 14.200 0.4822 -0.2926 -1.9863 60339TIP3 H291081 2.396 11.432 14.273 -0.1299 -0.2703 -0.9418 60340TIP3 OH291082 5.905 7.760 11.654 -0.1400 0.4525 -0.0538 60340TIP3 H191083 5.869 7.678 11.689 0.1073 0.1808 -0.4323 60340TIP3 H291084 5.848 7.828 11.689 0.0534 0.1771 0.8042 60341TIP3 OH291085 0.685 4.325 14.607 0.4313 0.6882 -0.1384 60341TIP3 H191086 0.638 4.378 14.671 -2.9021 -1.2094 -0.7812 60341TIP3 H291087 0.731 4.260 14.660 0.3478 1.0850 0.4376 60342TIP3 OH291088 1.080 4.396 12.202 -0.0120 -0.4726 0.0444 60342TIP3 H191089 1.017 4.443 12.148 2.0967 0.1310 -2.0632 60342TIP3 H291090 1.111 4.461 12.265 -0.6745 -0.4650 0.3692 60343TIP3 OH291091 8.715 8.578 12.946 -0.5276 -0.1817 -0.2257 60343TIP3 H191092 8.641 8.564 13.005 -1.7129 -0.0438 -1.6184 60343TIP3 H291093 8.751 8.490 12.932 0.1008 -0.1559 1.0773 60344TIP3 OH291094 8.529 5.307 9.796 -0.0245 0.7246 -0.7021 60344TIP3 H191095 8.554 5.307 9.889 0.5923 -1.8314 -0.8040 60344TIP3 H291096 8.551 5.396 9.766 -0.2328 1.6135 1.5685 60345TIP3 OH291097 3.388 4.531 9.952 -0.2414 -0.0539 -0.1102 60345TIP3 H191098 3.325 4.460 9.963 -0.7849 0.2159 -1.3064 60345TIP3 H291099 3.363 4.572 9.869 0.4796 1.1111 0.2312 60346TIP3 OH291100 9.237 8.028 13.334 -0.2160 0.3313 0.4571 60346TIP3 H191101 9.328 8.025 13.304 -0.1244 -1.3953 0.8231 60346TIP3 H291102 9.200 7.944 13.308 -1.1068 0.1512 2.1717 60347TIP3 OH291103 7.129 0.235 10.288 0.3190 -0.2728 -0.2045 60347TIP3 H191104 7.089 0.207 10.205 -1.2264 1.4696 -0.1119 60347TIP3 H291105 7.054 0.255 10.345 1.3571 -1.4290 1.6394 60348TIP3 OH291106 8.490 0.426 13.436 0.6790 0.6823 0.3817 60348TIP3 H191107 8.512 0.449 13.527 -0.9345 -1.4186 1.4014 60348TIP3 H291108 8.496 0.508 13.388 0.2920 2.1331 2.6749 60349TIP3 OH291109 10.957 6.115 10.348 0.7175 0.0548 -0.1412 60349TIP3 H191110 10.939 6.106 10.255 1.4673 1.3665 -0.4291 60349TIP3 H291111 11.051 6.133 10.353 0.7178 -0.1455 0.8831 60350TIP3 OH291112 10.905 2.561 9.170 -0.0984 0.6153 -0.2087 60350TIP3 H191113 10.856 2.490 9.211 -1.3489 2.5483 1.8227 60350TIP3 H291114 10.952 2.518 9.098 -1.3133 -2.1173 0.4831 60351TIP3 OH291115 3.500 4.713 11.899 -0.2292 0.6690 -0.0801 60351TIP3 H191116 3.591 4.690 11.881 -0.4760 1.4811 -2.8616 60351TIP3 H291117 3.478 4.778 11.832 -1.8773 3.1297 2.5681 60352TIP3 OH291118 0.134 9.444 14.512 0.0138 -0.2926 0.0958 60352TIP3 H191119 0.103 9.506 14.579 1.1339 0.0214 0.3323 60352TIP3 H291120 0.055 9.397 14.485 -0.4331 -0.5848 1.7957 60353TIP3 OH291121 2.562 4.785 12.989 -0.2739 0.0490 0.1302 60353TIP3 H191122 2.552 4.858 13.050 0.9804 0.6822 -0.3818 60353TIP3 H291123 2.612 4.822 12.916 -1.8519 -0.6372 -1.3602 60354TIP3 OH291124 10.203 6.360 10.602 -0.4826 0.0408 0.1083 60354TIP3 H191125 10.196 6.265 10.586 1.1448 -0.0201 -0.4135 60354TIP3 H291126 10.245 6.394 10.523 2.6205 0.5914 1.8614 60355TIP3 OH291127 7.632 0.720 9.843 0.2396 0.2181 -0.0370 60355TIP3 H191128 7.633 0.626 9.826 -1.1874 0.1442 0.1826 60355TIP3 H291129 7.609 0.728 9.936 0.5814 0.7842 0.0053 60356TIP3 OH291130 11.160 1.448 11.423 0.0796 -0.0026 -0.5346 60356TIP3 H191131 11.095 1.483 11.362 1.0587 2.0522 -0.4861 60356TIP3 H291132 11.227 1.516 11.428 1.6501 -1.5250 0.3464 60357TIP3 OH291133 0.152 10.637 14.625 -0.2507 0.1209 0.2472 60357TIP3 H191134 0.129 10.698 14.695 -2.6659 0.5911 -0.8530 60357TIP3 H291135 0.197 10.565 14.669 0.9540 1.7579 1.8354 60358TIP3 OH291136 2.668 7.279 9.206 0.1126 -0.0245 0.2824 60358TIP3 H191137 2.596 7.305 9.149 0.3747 0.7147 0.2670 60358TIP3 H291138 2.695 7.193 9.174 -2.1128 -1.3134 1.6045 60359TIP3 OH291139 1.649 7.725 10.337 0.4297 0.3451 -0.1158 60359TIP3 H191140 1.729 7.676 10.355 1.1384 1.4260 -0.2398 60359TIP3 H291141 1.578 7.667 10.366 1.3368 0.1439 1.8243 60360TIP3 OH291142 3.882 3.349 15.062 -0.4609 0.4711 0.4400 60360TIP3 H191143 3.962 3.326 15.016 -1.9663 -0.9511 -1.6875 60360TIP3 H291144 3.851 3.267 15.100 -0.5584 1.1519 1.9173 60361TIP3 OH291145 0.995 4.014 13.207 -0.0450 0.1266 -0.5917 60361TIP3 H191146 0.934 4.084 13.231 -2.2594 0.3992 -5.6801 60361TIP3 H291147 0.966 3.939 13.259 -1.0629 1.6231 1.1354 60362TIP3 OH291148 8.288 5.422 11.930 -0.2911 -0.4322 0.2338 60362TIP3 H191149 8.204 5.443 11.889 0.0797 -1.6423 -1.2120 60362TIP3 H291150 8.264 5.384 12.015 -1.0659 2.1013 1.2472 60363TIP3 OH291151 7.035 9.486 14.626 -0.5635 -0.1209 0.3793 60363TIP3 H191152 7.004 9.396 14.616 -0.1579 -0.2443 0.1997 60363TIP3 H291153 7.019 9.527 14.540 0.3152 -0.3616 0.0883 60364TIP3 OH291154 11.244 5.047 11.405 0.7863 -0.0590 -0.1861 60364TIP3 H191155 11.275 4.959 11.426 2.0113 0.3178 -0.3299 60364TIP3 H291156 11.304 5.077 11.336 1.1001 1.3214 0.6663 60365TIP3 OH291157 4.558 8.994 12.465 -0.0885 0.1986 -0.2973 60365TIP3 H191158 4.502 9.069 12.485 -1.7351 -1.4431 1.7024 60365TIP3 H291159 4.517 8.954 12.388 -0.0558 0.5167 -0.4827 60366TIP3 OH291160 7.138 4.911 10.474 -0.0374 0.7508 0.9722 60366TIP3 H191161 7.140 5.000 10.440 -0.3618 1.3384 2.4023 60366TIP3 H291162 7.063 4.870 10.430 -1.3075 1.9226 1.9390 60367TIP3 OH291163 0.974 0.346 14.699 0.7704 0.6014 0.0213 60367TIP3 H191164 0.891 0.392 14.696 0.7344 0.5989 0.7146 60367TIP3 H291165 0.961 0.268 14.645 -0.3410 -0.4394 1.7110 60368TIP3 OH291166 1.436 9.440 11.742 -0.5517 -0.2756 -0.1298 60368TIP3 H191167 1.432 9.506 11.811 -0.9262 0.7030 -1.0619 60368TIP3 H291168 1.523 9.450 11.703 0.1181 -1.6354 0.9508 60369TIP3 OH291169 9.180 1.721 11.887 -0.0225 0.2926 0.4935 60369TIP3 H191170 9.160 1.814 11.895 0.8174 0.4953 0.3071 60369TIP3 H291171 9.135 1.694 11.807 2.1249 1.2339 -1.1030 60370TIP3 OH291172 4.470 0.385 7.610 -0.4825 0.2903 -0.2406 60370TIP3 H191173 4.479 0.390 7.515 2.6091 -1.1812 -0.1683 60370TIP3 H291174 4.555 0.353 7.640 -2.4245 -2.8600 2.7028 60371TIP3 OH291175 9.719 11.521 14.907 -0.3798 0.0398 0.5185 60371TIP3 H191176 9.663 11.482 14.975 -0.3351 -0.9861 -0.0091 60371TIP3 H291177 9.741 11.608 14.941 -2.0139 0.3364 0.8800 60372TIP3 OH291178 11.544 5.765 13.362 0.0754 0.2831 -0.5784 60372TIP3 H191179 11.460 5.787 13.321 -0.5187 -0.1601 0.3513 60372TIP3 H291180 11.549 5.823 13.438 -0.6866 -1.4872 0.8975 60373TIP3 OH291181 1.396 10.820 14.069 0.2190 0.3622 0.3543 60373TIP3 H191182 1.462 10.755 14.046 -0.0199 0.3985 -0.4466 60373TIP3 H291183 1.392 10.879 13.994 0.5910 1.4461 1.1490 60374TIP3 OH291184 5.246 10.694 8.442 -0.6315 -0.4228 -0.1161 60374TIP3 H191185 5.247 10.711 8.348 -0.6951 -1.2854 -0.2799 60374TIP3 H291186 5.225 10.601 8.450 2.6504 -1.2417 0.6063 60375TIP3 OH291187 0.110 1.413 11.754 0.2356 0.0468 0.0772 60375TIP3 H191188 0.125 1.335 11.807 -0.2892 -0.0048 0.1534 60375TIP3 H291189 0.194 1.429 11.711 0.2737 -0.7106 -0.1443 60376TIP3 OH291190 3.082 1.260 13.866 0.2861 0.0175 -0.1491 60376TIP3 H191191 3.130 1.284 13.787 1.6755 -1.0239 0.3410 60376TIP3 H291192 3.106 1.328 13.929 -0.5525 0.6569 -0.5026 60377TIP3 OH291193 0.874 1.331 14.873 -0.3434 0.0900 0.4125 60377TIP3 H191194 0.788 1.352 14.909 0.5243 0.4569 2.3624 60377TIP3 H291195 0.881 1.236 14.880 -0.5566 0.0647 0.2950 60378TIP3 OH291196 1.599 5.373 9.821 0.1948 0.5670 0.1149 60378TIP3 H191197 1.624 5.333 9.904 1.8939 2.6115 0.6769 60378TIP3 H291198 1.567 5.460 9.845 0.3910 1.0654 -1.3464 60379TIP3 OH291199 4.091 6.125 9.742 0.7104 0.0276 0.1653 60379TIP3 H191200 4.056 6.045 9.702 0.0397 0.3620 0.0841 60379TIP3 H291201 4.185 6.107 9.750 0.7602 -0.3002 -0.9577 60380TIP3 OH291202 4.842 5.550 13.722 0.0382 -0.0626 0.1898 60380TIP3 H191203 4.867 5.468 13.766 -1.0210 0.2276 1.3922 60380TIP3 H291204 4.772 5.586 13.777 2.1163 2.9477 1.1581 60381TIP3 OH291205 1.041 8.433 10.409 -0.0083 0.0858 0.5855 60381TIP3 H191206 1.043 8.445 10.504 -0.8737 3.4649 0.3033 60381TIP3 H291207 1.054 8.521 10.374 0.6890 -1.1243 -2.4730 60382TIP3 OH291208 8.381 4.968 8.570 0.0964 -0.2449 0.1618 60382TIP3 H191209 8.419 4.974 8.658 0.8899 2.2065 -0.2635 60382TIP3 H291210 8.402 5.052 8.530 -2.0678 -0.4981 -1.6591 60383TIP3 OH291211 0.157 5.359 11.820 0.2003 0.0185 -0.1174 60383TIP3 H191212 0.198 5.286 11.866 -0.2542 0.6629 1.3987 60383TIP3 H291213 0.067 5.360 11.853 0.5088 1.9534 0.8477 60384TIP3 OH291214 0.498 0.237 9.793 -0.0920 0.4283 0.4080 60384TIP3 H191215 0.557 0.276 9.857 -1.6097 2.6951 0.5591 60384TIP3 H291216 0.531 0.267 9.708 0.2750 -0.2024 0.3249 60385TIP3 OH291217 1.219 10.695 13.406 -0.7230 -0.1411 0.1685 60385TIP3 H191218 1.266 10.713 13.487 -0.6245 -0.6809 0.2316 60385TIP3 H291219 1.179 10.779 13.383 -1.3795 -0.1632 1.1736 60386TIP3 OH291220 0.412 9.352 8.180 0.5297 0.4582 -0.6076 60386TIP3 H191221 0.425 9.283 8.115 1.7773 1.1961 -1.1909 60386TIP3 H291222 0.479 9.337 8.246 0.9432 1.2089 -0.8424 60387TIP3 OH291223 10.943 7.858 8.537 -0.1372 -0.2760 0.3894 60387TIP3 H191224 10.929 7.910 8.458 1.9662 0.5054 0.4685 60387TIP3 H291225 10.934 7.921 8.608 1.4219 -0.1855 0.5404 60388TIP3 OH291226 0.388 2.950 14.332 -0.0812 -0.0396 0.6408 60388TIP3 H191227 0.374 2.879 14.268 1.7026 -0.0298 0.2031 60388TIP3 H291228 0.415 2.905 14.412 -0.6229 0.0544 0.8792 60389TIP3 OH291229 5.103 2.721 10.811 0.0811 0.2461 0.1236 60389TIP3 H191230 5.177 2.774 10.840 1.3339 0.0776 -2.4887 60389TIP3 H291231 5.073 2.676 10.890 1.7831 1.4802 1.5416 60390TIP3 OH291232 1.484 3.724 10.228 0.5302 -1.1442 0.0703 60390TIP3 H191233 1.556 3.667 10.255 0.4535 -0.6933 1.3016 60390TIP3 H291234 1.507 3.810 10.263 -0.2461 -0.8287 -0.1729 60391TIP3 OH291235 9.120 6.319 10.404 -0.3367 0.2340 -0.4291 60391TIP3 H191236 9.213 6.314 10.382 0.1476 -0.4670 1.5595 60391TIP3 H291237 9.077 6.262 10.341 0.8487 -1.1164 -0.0612 60392TIP3 OH291238 4.591 6.879 9.045 0.0886 -0.1449 -0.2312 60392TIP3 H191239 4.533 6.924 8.984 1.3993 0.0104 -1.4032 60392TIP3 H291240 4.582 6.929 9.126 -1.3701 -0.1111 -0.3762 60393TIP3 OH291241 5.832 1.315 13.854 -0.7015 0.0178 -0.2636 60393TIP3 H191242 5.800 1.403 13.837 0.9262 0.7912 0.4349 60393TIP3 H291243 5.828 1.271 13.769 -1.7480 0.6778 -0.5716 60394TIP3 OH291244 10.173 2.411 15.093 -0.1964 0.5514 -0.3523 60394TIP3 H191245 10.215 2.407 15.007 0.1210 -0.7300 -0.1614 60394TIP3 H291246 10.079 2.408 15.074 -0.1205 -0.5270 -0.6523 60395TIP3 OH291247 6.472 2.986 11.548 -0.1751 0.2349 0.3102 60395TIP3 H191248 6.506 3.071 11.578 -0.5286 -0.4116 2.7507 60395TIP3 H291249 6.378 2.990 11.569 -0.6360 0.0360 -1.5754 60396TIP3 OH291250 5.945 3.248 13.440 -0.3485 0.2585 -0.7012 60396TIP3 H191251 5.864 3.197 13.451 -0.5364 0.7049 0.1169 60396TIP3 H291252 5.926 3.307 13.367 -1.3096 1.3389 0.3634 60397TIP3 OH291253 8.985 10.081 10.623 0.0829 -0.5721 0.3528 60397TIP3 H191254 8.903 10.082 10.671 0.7461 3.2521 1.7780 60397TIP3 H291255 8.966 10.127 10.542 0.5740 -0.6332 0.2010 60398TIP3 OH291256 5.980 11.449 15.065 -0.6268 -0.6366 -0.1652 60398TIP3 H191257 5.887 11.427 15.078 -0.6912 0.2587 1.0405 60398TIP3 H291258 5.978 11.527 15.009 -0.6427 -0.2888 0.3082 60399TIP3 OH291259 6.104 6.738 13.617 0.1062 0.4519 0.4627 60399TIP3 H191260 6.169 6.681 13.577 1.7186 0.0916 3.3092 60399TIP3 H291261 6.129 6.826 13.590 2.2949 0.3850 1.9752 60400TIP3 OH291262 5.940 5.898 12.565 -0.0880 0.3903 0.0174 60400TIP3 H191263 5.888 5.969 12.601 -0.2611 -0.8401 2.4028 60400TIP3 H291264 6.030 5.929 12.570 -0.1747 0.5134 0.8915 60401TIP3 OH291265 9.839 0.202 12.579 0.6106 -0.2744 -0.7984 60401TIP3 H191266 9.934 0.190 12.569 0.8737 -0.2226 1.1365 60401TIP3 H291267 9.806 0.116 12.603 0.7131 0.2839 1.6484 60402TIP3 OH291268 5.837 0.419 13.882 0.5184 -0.3036 -0.0275 60402TIP3 H191269 5.868 0.375 13.961 0.3795 -0.5722 -0.1218 60402TIP3 H291270 5.914 0.466 13.850 0.1412 1.2140 1.1952 60403TIP3 OH291271 8.109 2.013 14.153 0.1596 0.2158 0.0221 60403TIP3 H191272 8.105 2.107 14.172 0.7448 0.0725 0.9052 60403TIP3 H291273 8.200 1.989 14.171 0.1901 -0.3865 -0.8904 60404TIP3 OH291274 5.998 10.956 14.079 -0.0331 -0.2403 -0.8530 60404TIP3 H191275 6.085 10.979 14.112 0.7963 -1.7070 -1.9057 60404TIP3 H291276 5.977 10.873 14.121 -1.6609 0.8490 0.6035 60405TIP3 OH291277 9.561 10.031 13.347 -0.1373 0.2311 -0.1172 60405TIP3 H191278 9.545 9.946 13.386 0.1355 -0.0983 -0.7011 60405TIP3 H291279 9.504 10.091 13.395 -3.9915 -0.9918 -2.6853 60406TIP3 OH291280 7.563 3.769 14.676 -0.4449 -0.3097 -0.0603 60406TIP3 H191281 7.596 3.753 14.588 -0.3369 -0.4984 0.0138 60406TIP3 H291282 7.489 3.709 14.685 1.2251 -2.3681 0.9684 60407TIP3 OH291283 0.301 4.882 12.133 -0.1634 0.0788 -0.5033 60407TIP3 H191284 0.251 4.841 12.204 0.2788 0.0147 -0.2274 60407TIP3 H291285 0.389 4.891 12.168 -0.3560 1.7052 -0.3832 60408TIP3 OH291286 2.949 8.617 9.877 -0.3591 0.2427 -0.3535 60408TIP3 H191287 3.038 8.599 9.907 0.0452 2.2263 -0.2365 60408TIP3 H291288 2.959 8.686 9.811 -1.8573 1.0758 0.2295 60409TIP3 OH291289 7.008 0.202 13.128 0.1009 0.6570 -0.3903 60409TIP3 H191290 7.077 0.213 13.194 -0.9282 0.3512 0.7781 60409TIP3 H291291 6.930 0.180 13.179 -0.2521 -1.8352 -1.8543 60410TIP3 OH291292 8.029 1.977 11.335 -0.7086 -0.2171 -0.8255 60410TIP3 H191293 8.092 1.986 11.407 -0.6020 1.4945 -1.1033 60410TIP3 H291294 7.945 2.003 11.373 -0.5821 1.0919 -1.3912 60411TIP3 OH291295 5.881 8.127 10.521 -0.3576 -0.4483 0.2250 60411TIP3 H191296 5.947 8.103 10.586 1.6482 2.1297 -0.6837 60411TIP3 H291297 5.908 8.082 10.441 -1.2401 -1.4194 0.4493 60412TIP3 OH291298 7.421 7.177 14.045 0.5555 0.3492 0.5980 60412TIP3 H191299 7.409 7.205 14.136 0.6900 -1.4336 1.2116 60412TIP3 H291300 7.333 7.177 14.008 0.5606 1.5576 0.5735 60413TIP3 OH291301 5.779 1.344 9.245 0.1758 -0.0749 -0.7753 60413TIP3 H191302 5.830 1.419 9.277 0.8744 -1.3481 1.2894 60413TIP3 H291303 5.842 1.292 9.195 0.0544 -0.0048 -1.0020 60414TIP3 OH291304 5.811 3.368 11.341 -0.2755 0.2378 -0.3013 60414TIP3 H191305 5.883 3.338 11.397 1.1058 0.5990 -1.8142 60414TIP3 H291306 5.821 3.320 11.260 0.1178 2.4233 -1.6408 60415TIP3 OH291307 5.862 4.268 8.746 -0.6062 0.3151 0.0825 60415TIP3 H191308 5.857 4.350 8.795 -0.0185 -0.1290 0.9207 60415TIP3 H291309 5.862 4.294 8.654 -0.6613 1.2382 0.3363 60416TIP3 OH291310 7.068 7.680 12.928 -0.0072 0.4533 -0.4525 60416TIP3 H191311 7.034 7.664 13.016 -0.0691 0.0215 -0.5510 60416TIP3 H291312 7.021 7.758 12.898 1.4579 1.8012 0.6442 60417TIP3 OH291313 10.525 0.482 11.524 -0.1739 -0.1519 0.2876 60417TIP3 H191314 10.440 0.480 11.479 0.6417 0.8246 -1.4236 60417TIP3 H291315 10.515 0.550 11.590 -0.5417 0.4241 -0.3416 60418TIP3 OH291316 7.689 6.046 12.144 -0.1372 0.0649 0.3289 60418TIP3 H191317 7.677 6.012 12.232 -2.0316 0.4116 0.2395 60418TIP3 H291318 7.784 6.045 12.131 0.1108 -1.0420 1.9322 60419TIP3 OH291319 10.771 3.081 13.220 -0.3433 0.4938 0.2079 60419TIP3 H191320 10.814 3.158 13.184 0.6659 -0.4597 -0.7133 60419TIP3 H291321 10.829 3.051 13.290 -0.6659 0.4956 0.4802 60420TIP3 OH291322 4.063 2.088 13.581 -0.0510 0.1848 -0.5742 60420TIP3 H191323 4.047 2.155 13.515 0.4513 0.6135 -0.2663 60420TIP3 H291324 4.120 2.131 13.646 0.3099 -0.5505 -0.3964 60421TIP3 OH291325 4.335 9.067 9.379 -0.1124 0.5368 0.3978 60421TIP3 H191326 4.370 9.007 9.446 0.4660 -0.9660 -1.1552 60421TIP3 H291327 4.406 9.130 9.364 0.6616 -0.4711 -0.3459 60422TIP3 OH291328 8.159 8.491 9.724 0.2211 0.0390 -0.2378 60422TIP3 H191329 8.093 8.447 9.670 -0.2429 1.3194 -0.7645 60422TIP3 H291330 8.195 8.559 9.667 -0.6264 1.7714 1.1804 60423TIP3 OH291331 7.717 1.748 14.198 -0.1653 -0.2356 0.0237 60423TIP3 H191332 7.707 1.655 14.218 -1.4196 -0.0269 0.4356 60423TIP3 H291333 7.630 1.786 14.213 0.2099 0.9260 -0.5717 60424TIP3 OH291334 0.377 5.487 11.735 0.5012 -0.4099 0.7202 60424TIP3 H191335 0.444 5.454 11.794 0.7545 0.3075 0.8445 60424TIP3 H291336 0.297 5.439 11.760 0.2851 0.8006 2.5622 60425TIP3 OH291337 3.191 8.232 7.824 0.4058 -0.2710 -0.1208 60425TIP3 H191338 3.248 8.289 7.772 0.2204 0.2275 0.2160 60425TIP3 H291339 3.103 8.263 7.806 0.3289 -0.1831 0.3782 60426TIP3 OH291340 9.326 3.907 12.434 -0.3211 -0.2093 0.1353 60426TIP3 H191341 9.249 3.860 12.403 -1.3943 -0.6682 3.1420 60426TIP3 H291342 9.399 3.848 12.415 -0.9885 -0.8053 -0.6561 60427TIP3 OH291343 5.172 0.579 11.833 -0.1418 -0.1842 -0.1451 60427TIP3 H191344 5.190 0.546 11.745 1.6988 -2.7814 1.0539 60427TIP3 H291345 5.132 0.665 11.819 1.1434 0.0335 -3.4753 60428TIP3 OH291346 10.162 5.170 9.447 -0.4528 -0.2735 -0.0985 60428TIP3 H191347 10.208 5.096 9.487 -0.1236 -0.9436 -1.6586 60428TIP3 H291348 10.226 5.241 9.448 -0.5785 -0.1587 0.8834 60429TIP3 OH291349 4.359 6.821 12.977 0.1366 -0.1828 0.4231 60429TIP3 H191350 4.276 6.836 13.022 0.7187 1.1709 1.1393 60429TIP3 H291351 4.379 6.729 12.993 -1.8809 -0.9292 -0.9722 60430TIP3 OH291352 11.372 5.599 12.299 -0.0580 0.5034 0.0147 60430TIP3 H191353 11.292 5.581 12.251 0.4877 -0.0922 -0.6954 60430TIP3 H291354 11.391 5.517 12.345 -0.2655 0.8847 0.8026 60431TIP3 OH291355 3.883 1.454 11.977 -0.2522 -0.0446 -1.1084 60431TIP3 H191356 3.857 1.488 12.063 1.4099 0.3058 -0.7000 60431TIP3 H291357 3.949 1.516 11.946 -1.1349 0.0693 -2.8616 60432TIP3 OH291358 7.513 5.643 9.546 0.4374 -0.0849 0.1841 60432TIP3 H191359 7.531 5.600 9.463 0.4622 -2.3549 1.2891 60432TIP3 H291360 7.492 5.733 9.522 -1.3539 -1.0892 -2.4363 60433TIP3 OH291361 4.514 0.281 12.675 -0.3549 0.0504 0.0362 60433TIP3 H191362 4.574 0.288 12.600 -1.6321 1.4245 -0.9085 60433TIP3 H291363 4.548 0.344 12.739 0.1604 -0.4018 0.2181 60434TIP3 OH291364 6.065 4.490 11.338 0.4308 0.0186 0.5331 60434TIP3 H191365 6.027 4.426 11.278 0.4454 -2.5029 3.0125 60434TIP3 H291366 6.007 4.566 11.332 -0.4718 -0.7678 -1.4212 60435TIP3 OH291367 6.479 6.544 12.693 -0.0091 0.3317 1.0987 60435TIP3 H191368 6.561 6.517 12.734 -0.8481 0.3673 2.8984 60435TIP3 H291369 6.424 6.465 12.695 0.8996 -0.6391 -2.8920 60436TIP3 OH291370 6.986 0.823 14.294 0.2288 0.5363 -0.0580 60436TIP3 H191371 7.058 0.761 14.279 1.3174 1.7819 -0.1765 60436TIP3 H291372 7.010 0.868 14.375 -1.9680 -1.0967 1.5855 60437TIP3 OH291373 4.749 1.217 7.144 -0.0279 -0.2339 0.2890 60437TIP3 H191374 4.665 1.194 7.105 -0.4879 1.1681 0.3852 60437TIP3 H291375 4.788 1.279 7.083 1.2308 -1.3034 -0.0458 60438TIP3 OH291376 10.487 10.073 9.799 0.3836 -0.4735 0.2002 60438TIP3 H191377 10.396 10.104 9.801 0.0099 -1.4763 -0.4219 60438TIP3 H291378 10.539 10.153 9.788 -0.2611 0.3246 2.4317 60439TIP3 OH291379 1.063 0.663 8.152 0.0087 -0.0127 -0.0128 60439TIP3 H191380 1.101 0.608 8.220 1.9856 0.0226 -1.0083 60439TIP3 H291381 1.031 0.601 8.086 -0.0640 -0.0178 0.0277 60440TIP3 OH291382 9.061 1.178 12.878 0.2751 -0.0186 -0.8128 60440TIP3 H191383 9.150 1.207 12.895 0.1945 -0.5721 0.7680 60440TIP3 H291384 9.008 1.226 12.941 -0.4412 -0.2517 -1.2297 60441TIP3 OH291385 0.142 3.714 10.610 -0.1198 0.0392 0.0202 60441TIP3 H191386 0.076 3.652 10.642 -0.1998 0.2925 0.3512 60441TIP3 H291387 0.131 3.792 10.665 0.1162 0.2730 -0.2563 60442TIP3 OH291388 6.656 4.407 8.901 0.5019 0.3552 -0.1109 60442TIP3 H191389 6.633 4.324 8.860 2.7990 0.2385 -1.3370 60442TIP3 H291390 6.596 4.471 8.862 0.4105 -0.3184 -1.1064 60443TIP3 OH291391 6.194 7.458 9.505 0.0134 -0.1556 -0.2773 60443TIP3 H191392 6.147 7.375 9.498 -1.5245 0.8127 -1.8307 60443TIP3 H291393 6.175 7.504 9.424 0.5599 1.8774 0.6932 60444TIP3 OH291394 8.816 8.079 10.502 -0.4645 -0.4156 0.3554 60444TIP3 H191395 8.734 8.041 10.473 0.2594 -1.1844 -0.7389 60444TIP3 H291396 8.882 8.012 10.484 0.6395 0.7901 -0.2922 60445TIP3 OH291397 4.744 9.877 12.541 0.0323 0.1039 0.3372 60445TIP3 H191398 4.658 9.918 12.534 -0.5547 -0.8890 1.2813 60445TIP3 H291399 4.781 9.913 12.622 0.8695 1.1411 -0.4841 60446TIP3 OH291400 5.634 8.853 10.299 -0.2655 -0.1133 -0.0848 60446TIP3 H191401 5.707 8.802 10.333 -1.4971 -0.5847 2.1057 60446TIP3 H291402 5.558 8.795 10.307 -0.8947 0.2212 -2.6173 60447TIP3 OH291403 10.169 9.046 11.724 -0.3084 0.2621 0.4197 60447TIP3 H191404 10.259 9.078 11.720 -0.4924 0.8903 0.9880 60447TIP3 H291405 10.153 9.008 11.638 0.9017 -1.0106 0.7143 60448TIP3 OH291406 8.123 1.542 10.574 -0.3582 0.2771 -0.2839 60448TIP3 H191407 8.140 1.484 10.649 1.7785 0.3697 -0.6242 60448TIP3 H291408 8.180 1.618 10.590 -1.4459 1.2789 -0.9783 60449TIP3 OH291409 7.373 6.815 11.040 0.1121 -0.3770 0.3120 60449TIP3 H191410 7.438 6.816 11.110 -0.3334 -1.3362 0.7613 60449TIP3 H291411 7.422 6.830 10.960 0.6984 0.2196 0.7717 60450TIP3 OH291412 7.187 7.235 14.624 0.2253 0.1956 -0.4972 60450TIP3 H191413 7.147 7.180 14.691 -3.3481 0.9706 -1.7463 60450TIP3 H291414 7.236 7.174 14.569 -2.2794 -1.5620 -0.9349 60451TIP3 OH291415 8.272 2.933 8.119 -0.3149 -0.6017 0.3794 60451TIP3 H191416 8.366 2.934 8.098 -0.6280 3.7392 -1.7597 60451TIP3 H291417 8.268 2.965 8.210 0.2336 -1.8907 0.8878 60452TIP3 OH291418 0.222 2.049 10.952 0.0913 0.2210 0.8207 60452TIP3 H191419 0.190 1.978 11.008 1.3554 -1.6253 -0.6774 60452TIP3 H291420 0.314 2.029 10.937 -0.1912 0.5027 -1.9737 60453TIP3 OH291421 5.672 0.966 10.571 0.1593 -0.3525 0.3732 60453TIP3 H191422 5.642 0.911 10.498 1.4996 -2.5895 1.4142 60453TIP3 H291423 5.750 1.010 10.537 -0.5377 0.4625 -0.2416 60454TIP3 OH291424 5.893 1.946 14.344 0.4801 0.3774 0.6789 60454TIP3 H191425 5.813 1.920 14.390 0.6882 0.5628 1.1510 60454TIP3 H291426 5.880 2.038 14.323 0.9101 0.6390 1.5036 60455TIP3 OH291427 7.304 2.837 11.808 -0.3005 0.8000 -0.3118 60455TIP3 H191428 7.209 2.831 11.820 -0.2284 2.3051 1.4213 60455TIP3 H291429 7.321 2.931 11.799 1.1000 0.6069 0.1259 60456TIP3 OH291430 6.838 7.499 11.690 0.0031 -0.5529 -0.6794 60456TIP3 H191431 6.886 7.497 11.607 0.9067 -1.4008 -0.1636 60456TIP3 H291432 6.828 7.592 11.710 1.2010 -0.3479 -0.9509 60457TIP3 OH291433 11.276 1.094 15.313 0.7795 0.1089 -0.0349 60457TIP3 H191434 11.186 1.073 15.339 1.0628 -0.4868 0.4877 60457TIP3 H291435 11.314 1.134 15.391 1.1997 -0.3594 0.0027 60458TIP3 OH291436 8.272 4.008 11.580 -0.2095 -0.0792 0.2772 60458TIP3 H191437 8.203 4.068 11.606 1.6978 1.6148 1.6994 60458TIP3 H291438 8.297 4.037 11.492 -0.5274 -0.0007 0.2099 60459TIP3 OH291439 3.919 1.609 10.801 0.3146 0.0128 0.5989 60459TIP3 H191440 3.938 1.701 10.781 3.0291 -0.8023 -1.2201 60459TIP3 H291441 3.879 1.576 10.721 0.4369 -0.6318 0.8045 60460TIP3 OH291442 10.165 1.718 13.650 0.1137 0.3011 -0.7508 60460TIP3 H191443 10.105 1.729 13.577 0.1246 -0.7610 -0.9407 60460TIP3 H291444 10.196 1.806 13.670 -2.9991 1.2136 0.6436 60461TIP3 OH291445 5.215 10.802 11.149 0.2169 0.1958 -0.0708 60461TIP3 H191446 5.189 10.891 11.124 -0.1808 -0.2584 -1.3572 60461TIP3 H291447 5.133 10.761 11.179 0.1438 -0.1293 -0.7066 60462TIP3 OH291448 9.508 7.600 13.887 -0.1856 -0.2574 0.0381 60462TIP3 H191449 9.596 7.604 13.850 0.0189 -0.3242 0.5167 60462TIP3 H291450 9.458 7.547 13.825 -0.5099 1.7128 -1.4893 60463TIP3 OH291451 10.466 5.459 13.657 0.0031 0.0050 -0.2650 60463TIP3 H191452 10.395 5.435 13.598 -1.8149 0.7433 1.5364 60463TIP3 H291453 10.503 5.539 13.619 -0.1477 -0.3534 -1.1808 60464TIP3 OH291454 4.040 3.456 9.162 -0.3050 0.1216 0.0306 60464TIP3 H191455 4.075 3.370 9.138 -0.6507 0.2656 -1.0206 60464TIP3 H291456 3.976 3.437 9.230 -1.7627 -0.6827 -1.4918 60465TIP3 OH291457 5.763 7.565 13.601 0.0944 -0.4396 -0.1286 60465TIP3 H191458 5.808 7.495 13.647 -2.4509 -2.6919 -0.7724 60465TIP3 H291459 5.817 7.582 13.523 2.0256 0.1752 1.2687 60466TIP3 OH291460 9.981 6.604 12.127 -0.1977 -0.2755 -0.3230 60466TIP3 H191461 10.046 6.561 12.071 -0.8513 -0.0085 -1.3094 60466TIP3 H291462 9.944 6.673 12.072 0.3623 1.1477 1.0148 60467TIP3 OH291463 10.295 5.017 14.919 0.7551 -0.7440 0.0216 60467TIP3 H191464 10.212 4.971 14.909 0.3262 0.3976 -2.0699 60467TIP3 H291465 10.272 5.102 14.957 1.3602 -1.5006 2.2527 60468TIP3 OH291466 3.138 4.683 10.084 -0.6233 -0.0160 0.2132 60468TIP3 H191467 3.158 4.590 10.085 -1.5123 -0.3904 -3.3534 60468TIP3 H291468 3.060 4.692 10.139 -0.1361 -1.2311 1.1389 60469TIP3 OH291469 0.618 0.701 13.492 -0.9435 0.2713 -0.0796 60469TIP3 H191470 0.576 0.786 13.481 -0.7054 0.3050 -0.7656 60469TIP3 H291471 0.706 0.721 13.524 -1.3918 0.2039 1.2767 60470TIP3 OH291472 6.347 9.893 12.539 -0.0720 0.1642 -0.0323 60470TIP3 H191473 6.322 9.982 12.565 0.1206 0.5380 -1.0806 60470TIP3 H291474 6.365 9.899 12.445 0.6950 -0.8152 0.0281 60471TIP3 OH291475 5.411 0.780 13.811 -0.5926 -0.0939 0.3959 60471TIP3 H191476 5.447 0.831 13.883 0.3873 -0.8002 0.4346 60471TIP3 H291477 5.488 0.744 13.767 -1.1840 0.1678 -0.8858 60472TIP3 OH291478 9.555 4.084 12.685 -0.4389 -0.1051 0.7862 60472TIP3 H191479 9.628 4.080 12.622 -0.8962 -0.9385 0.2867 60472TIP3 H291480 9.477 4.088 12.630 -0.7895 0.5988 1.3218 60473TIP3 OH291481 7.875 1.506 13.005 -1.1299 0.2229 -0.1131 60473TIP3 H191482 7.858 1.599 13.020 -2.4895 0.1479 -1.0217 60473TIP3 H291483 7.845 1.463 13.085 1.8337 0.7293 1.3835 60474TIP3 OH291484 4.160 8.019 11.363 0.4016 0.2315 -0.3179 60474TIP3 H191485 4.181 7.932 11.327 -0.3996 0.0406 -0.3474 60474TIP3 H291486 4.074 8.040 11.325 0.0756 0.5376 0.5743 60475TIP3 OH291487 4.603 10.848 9.329 -0.5746 -0.2299 0.9684 60475TIP3 H191488 4.606 10.921 9.268 -1.6642 0.0205 1.1896 60475TIP3 H291489 4.595 10.888 9.415 -0.0222 -0.5927 1.1900 60476TIP3 OH291490 3.449 4.236 8.276 0.5703 0.0648 -0.3681 60476TIP3 H191491 3.466 4.329 8.289 -1.3295 0.2117 1.6151 60476TIP3 H291492 3.526 4.192 8.311 1.0599 0.8431 -0.4388 60477TIP3 OH291493 9.443 0.926 12.542 -0.4846 0.6963 0.1340 60477TIP3 H191494 9.389 0.847 12.536 0.5372 -0.0889 1.0907 60477TIP3 H291495 9.460 0.949 12.450 0.2655 -0.9377 -0.1743 60478TIP3 OH291496 1.163 5.055 9.848 -0.2603 -0.0980 -0.0453 60478TIP3 H191497 1.080 5.096 9.871 1.0077 3.1735 -0.6894 60478TIP3 H291498 1.229 5.106 9.896 1.4220 -2.9705 0.9636 60479TIP3 OH291499 8.735 0.911 13.524 0.3207 -0.5891 0.1275 60479TIP3 H191500 8.786 0.842 13.566 2.0148 0.7605 0.4251 60479TIP3 H291501 8.723 0.882 13.434 0.6702 -1.4157 0.3384 60480TIP3 OH291502 6.126 7.161 8.090 -0.0292 0.4405 -0.1930 60480TIP3 H191503 6.118 7.224 8.161 -1.3155 0.6957 -0.5458 60480TIP3 H291504 6.186 7.094 8.124 2.6434 2.5606 -0.3817 60481TIP3 OH291505 8.237 6.733 10.242 0.5691 0.5680 -0.1441 60481TIP3 H191506 8.256 6.684 10.162 -0.7245 -0.2679 0.0338 60481TIP3 H291507 8.169 6.795 10.216 0.0484 0.2038 0.3286 60482TIP3 OH291508 9.497 11.291 8.849 0.1638 -0.0136 0.3972 60482TIP3 H191509 9.422 11.265 8.796 -0.3386 -0.1211 1.1434 60482TIP3 H291510 9.573 11.261 8.800 -0.3194 -0.7974 0.1157 60483TIP3 OH291511 9.847 8.711 14.960 -0.3150 0.1085 -0.1435 60483TIP3 H191512 9.804 8.776 14.904 -2.8519 0.7180 2.2879 60483TIP3 H291513 9.776 8.676 15.015 1.4553 -2.7770 0.5067 60484TIP3 OH291514 7.609 10.762 13.859 -1.0141 -0.6995 -0.2053 60484TIP3 H191515 7.686 10.795 13.814 -0.8397 1.3162 1.4134 60484TIP3 H291516 7.641 10.688 13.911 -0.2073 -0.0760 0.2123 60485TIP3 OH291517 2.036 3.498 7.655 -0.6589 -0.5849 0.5291 60485TIP3 H191518 2.094 3.555 7.605 -0.5184 -1.1905 -0.0145 60485TIP3 H291519 1.949 3.535 7.642 -0.5225 -0.2632 0.5137 60486TIP3 OH291520 5.951 1.902 13.432 0.0374 -0.2147 -0.3358 60486TIP3 H191521 6.037 1.875 13.463 -0.0592 0.6197 0.7146 60486TIP3 H291522 5.968 1.945 13.348 1.1368 2.7908 1.2713 60487TIP3 OH291523 8.857 0.605 9.187 -0.6493 -0.7240 0.1483 60487TIP3 H191524 8.855 0.625 9.280 -0.3147 0.0627 0.0021 60487TIP3 H291525 8.908 0.677 9.148 -1.9911 -0.2436 -0.8196 60488TIP3 OH291526 3.123 10.899 9.759 -0.0751 -0.2947 0.3067 60488TIP3 H191527 3.028 10.894 9.774 -0.0145 -1.6816 0.3279 60488TIP3 H291528 3.157 10.817 9.792 1.4539 1.0281 2.2417 60489TIP3 OH291529 4.810 11.216 11.277 0.4299 0.0936 -0.0781 60489TIP3 H191530 4.725 11.250 11.304 -1.0470 -2.3912 -1.2108 60489TIP3 H291531 4.871 11.249 11.343 -1.3335 2.0812 0.7021 60490TIP3 OH291532 8.351 1.166 14.646 -0.2467 0.4015 -0.4286 60490TIP3 H191533 8.361 1.213 14.729 3.3390 -1.5556 0.4684 60490TIP3 H291534 8.327 1.077 14.671 -0.5295 0.1244 -1.6240 60491TIP3 OH291535 7.408 9.820 9.033 0.2380 -0.1341 -0.7519 60491TIP3 H191536 7.385 9.888 8.969 -3.4170 1.3330 1.7451 60491TIP3 H291537 7.324 9.785 9.062 1.8767 -3.3778 0.5882 60492TIP3 OH291538 6.397 0.461 14.421 -0.0715 0.3422 0.7015 60492TIP3 H191539 6.425 0.372 14.401 -0.3614 0.5516 -0.7459 60492TIP3 H291540 6.383 0.502 14.336 -0.3145 1.6631 1.3408 60493TIP3 OH291541 0.521 8.378 14.456 -0.4239 -0.1213 0.0462 60493TIP3 H191542 0.445 8.435 14.463 0.4639 0.9804 1.2918 60493TIP3 H291543 0.579 8.407 14.527 0.5683 -1.8175 -0.0200 60494TIP3 OH291544 8.658 0.376 10.508 0.0626 -0.0129 -0.2253 60494TIP3 H191545 8.635 0.290 10.544 1.2943 0.0963 0.8839 60494TIP3 H291546 8.590 0.393 10.443 -0.4141 -1.6589 -0.2085 60495TIP3 OH291547 1.538 10.627 14.363 0.3604 0.3544 -0.0432 60495TIP3 H191548 1.496 10.562 14.306 -5.0586 1.0903 2.5341 60495TIP3 H291549 1.563 10.579 14.441 1.5861 0.5182 -0.3061 60496TIP3 OH291550 11.467 5.422 13.782 -0.4845 0.3753 0.7630 60496TIP3 H191551 11.416 5.387 13.709 -1.1534 -1.1074 1.8932 60496TIP3 H291552 11.527 5.485 13.741 -1.4230 0.2356 -0.9351 60497TIP3 OH291553 8.357 11.505 7.767 -0.2393 0.0167 0.4176 60497TIP3 H191554 8.443 11.517 7.727 -0.1276 0.0868 0.6832 60497TIP3 H291555 8.375 11.485 7.859 -0.4938 -0.2479 0.4131 60498TIP3 OH291556 8.625 0.535 11.326 -0.1615 0.1565 -0.2281 60498TIP3 H191557 8.529 0.544 11.331 -0.2925 -1.5244 1.5424 60498TIP3 H291558 8.645 0.463 11.385 2.0233 -0.9630 -2.1712 60499TIP3 OH291559 1.779 7.062 14.282 0.5483 0.1205 0.5761 60499TIP3 H191560 1.761 7.086 14.372 -1.3057 0.3577 0.1761 60499TIP3 H291561 1.806 6.971 14.286 0.3286 0.0842 1.3465 60500TIP3 OH291562 2.259 8.833 9.635 0.2873 -0.2946 -0.5208 60500TIP3 H191563 2.334 8.850 9.578 1.3990 -0.0943 0.9356 60500TIP3 H291564 2.293 8.779 9.705 -0.5950 0.8615 0.8791 60501TIP3 OH291565 1.806 4.273 11.395 -0.2087 -0.2749 -0.6502 60501TIP3 H191566 1.888 4.225 11.408 -0.5839 -0.7155 0.1765 60501TIP3 H291567 1.749 4.211 11.351 -0.7048 -0.6213 0.4464 60502TIP3 OH291568 5.378 9.108 8.056 0.7605 -0.4099 0.6411 60502TIP3 H191569 5.438 9.034 8.043 1.1190 0.1053 -0.8869 60502TIP3 H291570 5.384 9.157 7.974 -0.7086 0.4188 1.0054 60503TIP3 OH291571 1.986 0.947 9.443 0.2761 -0.4191 0.0134 60503TIP3 H191572 1.962 1.033 9.410 0.2075 -0.0879 0.8866 60503TIP3 H291573 1.913 0.922 9.500 0.6263 -0.7263 0.3378 60504TIP3 OH291574 9.135 0.502 14.122 -0.1325 -0.3827 -0.7965 60504TIP3 H191575 9.162 0.592 14.139 -0.8518 -0.4254 0.8271 60504TIP3 H291576 9.116 0.498 14.029 0.4879 0.9830 -0.9887 60505TIP3 OH291577 2.504 8.948 8.097 0.4518 -0.0610 -0.4599 60505TIP3 H191578 2.489 8.909 8.011 1.3465 -1.1388 -0.1485 60505TIP3 H291579 2.573 9.012 8.082 -1.8407 2.4060 -1.2126 60506TIP3 OH291580 2.471 1.724 12.396 0.4691 0.2964 0.6011 60506TIP3 H191581 2.523 1.648 12.372 0.6396 1.2095 -2.2046 60506TIP3 H291582 2.522 1.799 12.367 -1.3776 1.3068 -0.2045 60507TIP3 OH291583 2.678 11.497 9.305 0.5024 0.0278 -0.2398 60507TIP3 H191584 2.628 11.475 9.226 1.2543 -2.4946 -0.0907 60507TIP3 H291585 2.616 11.545 9.360 -0.4721 0.5599 -1.7491 60508TIP3 OH291586 5.264 4.530 10.669 -0.0243 -0.3750 -0.4309 60508TIP3 H191587 5.250 4.436 10.679 0.5719 -0.3429 0.9833 60508TIP3 H291588 5.181 4.570 10.696 -0.2408 -0.4854 -0.9260 60509TIP3 OH291589 10.723 5.065 10.508 -0.2773 -0.0257 0.1352 60509TIP3 H191590 10.707 4.977 10.543 -0.7146 -0.5376 -1.2781 60509TIP3 H291591 10.783 5.051 10.435 -0.1079 0.8936 0.0878 60510TIP3 OH291592 8.463 5.579 14.861 -0.0470 0.2047 0.2145 60510TIP3 H191593 8.512 5.498 14.876 -0.4085 -0.4284 -1.7053 60510TIP3 H291594 8.384 5.570 14.914 -0.2345 -0.8687 -0.2278 60511TIP3 OH291595 0.543 0.574 14.013 0.1352 0.3657 0.0833 60511TIP3 H191596 0.495 0.496 14.041 -0.1339 0.3769 -0.3361 60511TIP3 H291597 0.491 0.610 13.942 0.6863 0.4633 -0.2818 60512TIP3 OH291598 9.002 10.675 14.200 -0.1471 -0.8275 -0.2765 60512TIP3 H191599 9.026 10.762 14.231 -0.8821 -0.7398 0.0661 60512TIP3 H291600 9.053 10.663 14.120 0.5523 -0.4053 0.0993 60513TIP3 OH291601 6.111 3.475 12.281 -0.2698 -0.2473 -0.0565 60513TIP3 H191602 6.206 3.487 12.292 -0.4155 1.9736 -0.8149 60513TIP3 H291603 6.102 3.384 12.251 1.7480 -0.0778 -1.3873 60514TIP3 OH291604 4.305 8.830 14.940 0.3166 -0.6501 0.0364 60514TIP3 H191605 4.214 8.855 14.929 0.6905 1.6404 1.3602 60514TIP3 H291606 4.353 8.887 14.880 0.9008 -1.9538 -0.7870 60515TIP3 OH291607 9.437 4.622 10.356 0.5745 -0.6860 -0.1944 60515TIP3 H191608 9.410 4.531 10.348 1.6518 -0.9594 -0.9825 60515TIP3 H291609 9.368 4.671 10.310 -0.5073 -0.9851 1.0466 60516TIP3 OH291610 8.606 5.975 12.770 0.1517 -0.0900 0.2844 60516TIP3 H191611 8.669 5.985 12.698 2.1145 -1.6642 1.6581 60516TIP3 H291612 8.643 6.028 12.840 1.0573 -2.4804 1.7281 60517TIP3 OH291613 1.943 3.458 8.573 -0.4045 0.5575 -0.0295 60517TIP3 H191614 2.032 3.492 8.586 0.0852 0.0875 -1.8340 60517TIP3 H291615 1.888 3.515 8.625 0.9559 0.7821 1.2523 60518TIP3 OH291616 11.263 8.335 12.185 0.1368 -0.0704 -0.5720 60518TIP3 H191617 11.318 8.413 12.190 0.8204 -0.4059 -2.2208 60518TIP3 H291618 11.299 8.285 12.112 -1.4977 -0.9894 -0.7881 60519TIP3 OH291619 5.302 2.663 11.137 -0.0399 -0.1593 0.3340 60519TIP3 H191620 5.249 2.716 11.197 -0.4729 -0.1334 -0.0606 60519TIP3 H291621 5.303 2.713 11.056 0.8090 -0.0460 0.4120 60520TIP3 OH291622 0.190 7.333 10.341 -0.0112 -0.7521 -0.0245 60520TIP3 H191623 0.100 7.315 10.316 0.0886 0.7717 -1.7284 60520TIP3 H291624 0.191 7.426 10.364 1.1456 -0.6848 -0.2461 60521TIP3 OH291625 9.868 4.526 10.090 -0.4574 0.1116 -0.3893 60521TIP3 H191626 9.823 4.606 10.117 1.1006 0.8320 0.1584 60521TIP3 H291627 9.883 4.477 10.171 -0.3054 -0.1426 -0.5667 60522TIP3 OH291628 8.798 6.166 13.744 -0.1560 -0.1127 -0.0574 60522TIP3 H191629 8.868 6.108 13.775 0.3237 0.5800 0.1850 60522TIP3 H291630 8.764 6.123 13.665 1.6010 0.3092 -1.0882 60523TIP3 OH291631 5.087 1.347 9.302 -0.0423 0.1202 -0.2410 60523TIP3 H191632 5.172 1.366 9.342 0.2751 -0.4171 -0.6575 60523TIP3 H291633 5.025 1.399 9.353 0.0787 -1.9986 2.2560 60524TIP3 OH291634 6.048 4.212 11.869 0.6882 0.4420 -0.2983 60524TIP3 H191635 6.035 4.234 11.776 0.1560 -2.2755 -0.9573 60524TIP3 H291636 6.028 4.118 11.874 0.5929 0.5404 2.6140 60525TIP3 OH291637 11.434 6.231 13.038 0.5170 -0.2678 -0.1404 60525TIP3 H191638 11.349 6.247 13.079 1.1658 1.3705 0.6374 60525TIP3 H291639 11.482 6.179 13.103 1.0517 1.1468 0.6335 60526TIP3 OH291640 1.549 6.850 8.864 -0.0823 -0.9411 -0.2912 60526TIP3 H191641 1.521 6.886 8.948 -0.8926 -0.4013 -0.7888 60526TIP3 H291642 1.641 6.827 8.878 0.7793 2.1094 -0.1780 60527TIP3 OH291643 9.759 2.521 15.656 -0.5208 -0.8865 0.3697 60527TIP3 H191644 9.719 2.532 15.743 -3.4559 -0.7592 -0.8787 60527TIP3 H291645 9.777 2.428 15.650 2.0185 -0.5849 1.9648 60528TIP3 OH291646 0.692 3.080 12.777 0.4355 0.0607 -0.5861 60528TIP3 H191647 0.721 3.162 12.817 -1.6376 1.5795 -1.9851 60528TIP3 H291648 0.597 3.089 12.769 0.3024 -1.8670 -2.1360 60529TIP3 OH291649 10.008 10.005 10.579 -0.3682 0.1833 0.2129 60529TIP3 H191650 9.942 9.936 10.584 -0.5628 0.3482 -0.0790 60529TIP3 H291651 9.991 10.049 10.496 0.9860 -0.6496 -0.5362 60530TIP3 OH291652 9.270 0.261 14.281 0.1607 -0.0045 0.0396 60530TIP3 H191653 9.250 0.351 14.255 0.1881 -0.0584 -0.1710 60530TIP3 H291654 9.365 0.254 14.270 0.1466 -0.0862 -0.0259 60531TIP3 OH291655 1.123 4.201 8.453 0.6737 0.6082 -0.1078 60531TIP3 H191656 1.177 4.122 8.445 1.4809 0.8287 2.2983 60531TIP3 H291657 1.181 4.266 8.492 -0.7043 1.5789 0.4006 60532TIP3 OH291658 9.998 6.175 10.982 0.1924 0.4759 0.6025 60532TIP3 H191659 10.004 6.103 10.919 -0.9748 0.5150 0.4194 60532TIP3 H291660 10.042 6.248 10.939 2.9545 -0.5217 1.4844 60533TIP3 OH291661 6.229 11.042 10.892 -0.2593 0.3791 0.4727 60533TIP3 H191662 6.160 11.039 10.958 -1.0485 -0.6787 -0.3534 60533TIP3 H291663 6.182 11.045 10.808 0.6978 0.1739 -0.0945 60534TIP3 OH291664 6.120 1.011 11.055 -0.0819 0.8377 -0.4623 60534TIP3 H191665 6.081 0.940 11.005 -2.2280 1.5869 0.0317 60534TIP3 H291666 6.074 1.009 11.139 1.4283 1.3916 0.4120 60535TIP3 OH291667 10.946 3.055 13.441 0.0417 0.6917 0.4812 60535TIP3 H191668 10.992 3.134 13.467 -0.3804 0.9523 0.4517 60535TIP3 H291669 11.012 3.000 13.399 0.4711 0.7589 1.0650 60536TIP3 OH291670 11.424 5.575 13.118 0.4330 0.0369 -0.1350 60536TIP3 H191671 11.400 5.495 13.071 -1.1522 0.5346 -0.2491 60536TIP3 H291672 11.434 5.548 13.209 0.5434 -0.4038 -0.2775 60537TIP3 OH291673 6.917 11.460 13.202 -0.2725 0.1254 -0.1164 60537TIP3 H191674 6.933 11.368 13.223 0.2659 -0.0551 -1.2706 60537TIP3 H291675 6.846 11.486 13.262 -0.3558 -0.9970 0.2969 60538TIP3 OH291676 7.123 6.528 14.022 0.0964 -0.3642 0.3284 60538TIP3 H191677 7.046 6.491 13.977 -0.5253 0.4401 0.7017 60538TIP3 H291678 7.184 6.549 13.951 -0.2000 -0.6123 -0.0086 60539TIP3 OH291679 7.172 5.970 8.070 -0.5630 -0.0919 -0.4450 60539TIP3 H191680 7.125 5.958 8.153 -0.0650 0.3239 -0.0949 60539TIP3 H291681 7.104 5.965 8.003 -1.0377 -0.0053 0.0210 60540TIP3 OH291682 5.732 9.855 8.846 -0.2336 -0.3416 0.2123 60540TIP3 H191683 5.808 9.899 8.809 -0.4095 -2.2492 -2.7930 60540TIP3 H291684 5.763 9.819 8.929 1.4666 0.7241 0.0985 60541TIP3 OH291685 0.565 1.066 13.779 -0.6415 -0.0306 -0.1379 60541TIP3 H191686 0.616 1.023 13.848 -1.4935 -0.8060 0.0271 60541TIP3 H291687 0.532 1.146 13.820 0.1133 0.2867 -0.1316 60542TIP3 OH291688 0.565 10.210 10.154 -0.1404 -0.0496 -0.1297 60542TIP3 H191689 0.536 10.179 10.069 -0.4398 2.5771 -1.0622 60542TIP3 H291690 0.623 10.141 10.186 -0.4630 -1.3578 -2.1913 60543TIP3 OH291691 3.005 0.322 8.591 0.8258 0.2184 0.3592 60543TIP3 H191692 3.082 0.287 8.636 1.6852 1.5098 -0.0392 60543TIP3 H291693 2.979 0.398 8.644 2.5503 2.4701 -1.8299 60544TIP3 OH291694 4.372 9.582 8.536 0.2630 0.4949 -0.0628 60544TIP3 H191695 4.401 9.494 8.512 -1.2858 -0.4409 1.2032 60544TIP3 H291696 4.433 9.609 8.605 0.5296 0.2488 -0.1986 60545TIP3 OH291697 9.254 1.190 9.913 0.2532 0.2665 -0.1321 60545TIP3 H191698 9.171 1.152 9.884 0.9389 -1.5482 0.1731 60545TIP3 H291699 9.300 1.211 9.832 0.2524 -0.4548 -0.3225 60546TIP3 OH291700 5.847 1.389 10.146 -0.8191 0.2557 0.4439 60546TIP3 H191701 5.827 1.387 10.052 -1.0256 -0.2956 0.4968 60546TIP3 H291702 5.766 1.417 10.188 -1.3094 -1.3162 0.6003 60547TIP3 OH291703 2.854 4.768 12.521 0.4609 0.0945 -0.0500 60547TIP3 H191704 2.922 4.807 12.467 -0.4791 1.1127 -0.5515 60547TIP3 H291705 2.901 4.726 12.593 1.6273 0.4760 -0.5685 60548TIP3 OH291706 4.157 3.937 9.581 -0.5684 0.2890 -0.1201 60548TIP3 H191707 4.182 3.946 9.673 -0.5554 0.3947 -0.1340 60548TIP3 H291708 4.221 3.991 9.533 1.7941 -2.6442 -0.5635 60549TIP3 OH291709 0.487 5.773 13.583 0.2658 0.2980 0.5976 60549TIP3 H191710 0.400 5.791 13.546 -0.0680 -0.6250 0.9061 60549TIP3 H291711 0.508 5.852 13.634 -1.3718 -0.2922 2.3119 60550TIP3 OH291712 6.961 5.854 10.228 -0.0188 0.0328 0.3558 60550TIP3 H191713 6.985 5.946 10.236 -0.3696 0.0087 2.0082 60550TIP3 H291714 6.867 5.855 10.209 -0.0817 0.0230 0.6569 60551TIP3 OH291715 6.794 6.402 9.886 -0.0765 -0.8935 -0.3534 60551TIP3 H191716 6.761 6.409 9.796 1.5950 1.9386 -0.8491 60551TIP3 H291717 6.885 6.377 9.876 0.7100 1.4723 0.3640 60552TIP3 OH291718 11.481 4.632 14.613 -0.6713 -0.0144 0.1485 60552TIP3 H191719 11.507 4.551 14.658 -0.8372 -0.9985 -1.4221 60552TIP3 H291720 11.500 4.614 14.520 -2.1092 1.1792 -0.4122 60553TIP3 OH291721 8.684 10.746 13.776 0.1054 0.0850 0.3104 60553TIP3 H191722 8.773 10.751 13.741 0.3475 0.0730 0.8948 60553TIP3 H291723 8.667 10.835 13.808 -1.2501 0.9126 -2.4697 60554TIP3 OH291724 8.120 8.132 14.997 -0.3244 -0.5163 0.1525 60554TIP3 H191725 8.185 8.201 14.981 -0.0398 -0.8257 -0.0496 60554TIP3 H291726 8.036 8.173 14.976 -0.1851 -0.1495 0.2895 60555TIP3 OH291727 11.002 3.716 14.573 -0.2820 -0.5428 0.4159 60555TIP3 H191728 11.025 3.675 14.490 -0.4443 1.7436 -0.8374 60555TIP3 H291729 10.908 3.733 14.566 -0.5959 -1.6286 1.7012 60556TIP3 OH291730 11.125 1.854 8.582 0.0152 -1.1168 0.5356 60556TIP3 H191731 11.098 1.798 8.655 3.1860 -2.6254 0.7588 60556TIP3 H291732 11.110 1.802 8.504 0.8483 -1.3948 0.5487 60557TIP3 OH291733 9.861 7.756 11.345 -0.0084 0.3324 0.0461 60557TIP3 H191734 9.782 7.703 11.353 1.9534 -3.1223 -1.1523 60557TIP3 H291735 9.868 7.775 11.251 1.4377 -1.0200 -0.1650 60558TIP3 OH291736 11.519 2.513 12.792 -0.0895 -0.1352 -0.3753 60558TIP3 H191737 11.575 2.468 12.729 -1.5157 -0.4829 -1.4559 60558TIP3 H291738 11.566 2.594 12.813 0.5503 -0.1375 -1.6895 60559TIP3 OH291739 7.009 0.524 11.144 0.3262 -0.4399 -0.0529 60559TIP3 H191740 6.953 0.583 11.094 -2.1072 0.4403 3.3756 60559TIP3 H291741 6.970 0.437 11.131 0.1604 -0.3388 -0.2344 60560TIP3 OH291742 1.042 3.220 14.243 -0.0600 0.1936 0.2277 60560TIP3 H191743 1.137 3.228 14.250 -0.0253 0.2163 -0.2495 60560TIP3 H291744 1.008 3.268 14.319 0.3812 -2.3501 2.1742 60561TIP3 OH291745 1.366 4.323 8.146 0.0553 -0.3211 -0.2945 60561TIP3 H191746 1.302 4.284 8.086 -2.0644 -1.2663 2.3571 60561TIP3 H291747 1.347 4.416 8.144 1.7182 0.0814 -2.8284 60562TIP3 OH291748 2.214 2.525 8.183 -0.7164 0.1472 -0.5133 60562TIP3 H191749 2.285 2.476 8.224 -0.4306 -0.0497 -1.2371 60562TIP3 H291750 2.257 2.596 8.137 -1.1583 1.4028 0.9212 60563TIP3 OH291751 3.726 3.784 8.420 -0.0056 -0.4061 0.2741 60563TIP3 H191752 3.723 3.745 8.508 -1.8257 0.4078 0.6147 60563TIP3 H291753 3.719 3.709 8.361 -0.7807 -0.8240 0.8694 60564TIP3 OH291754 6.199 5.875 12.778 -0.1146 -0.3429 0.4629 60564TIP3 H191755 6.200 5.931 12.700 -2.0763 -0.5549 0.2239 60564TIP3 H291756 6.119 5.900 12.824 0.2511 -1.2536 1.6450 60565TIP3 OH291757 3.044 0.207 10.927 -0.1840 -0.1374 -0.1164 60565TIP3 H191758 3.051 0.148 11.002 1.0847 0.9167 0.6533 60565TIP3 H291759 3.044 0.295 10.967 0.1304 0.4287 -1.3333 60566TIP3 OH291760 11.565 0.482 13.601 0.6014 0.2360 0.0050 60566TIP3 H191761 11.609 0.567 13.605 2.1350 -0.5497 1.0524 60566TIP3 H291762 11.484 0.499 13.554 0.4449 2.4494 0.9518 60567TIP3 OH291763 0.574 1.532 14.259 0.4419 -0.3137 -0.2160 60567TIP3 H191764 0.527 1.592 14.317 0.0295 -0.0040 -0.8644 60567TIP3 H291765 0.593 1.584 14.181 1.1469 -0.6782 -0.2906 60568TIP3 OH291766 10.444 1.416 13.987 0.0885 -0.0029 0.3734 60568TIP3 H191767 10.442 1.440 14.080 -0.5203 1.3091 0.0412 60568TIP3 H291768 10.469 1.324 13.987 1.2754 0.2884 1.7802 60569TIP3 OH291769 9.181 9.605 13.512 -0.8702 -0.5263 0.1560 60569TIP3 H191770 9.153 9.647 13.594 0.6595 0.9500 -0.0196 60569TIP3 H291771 9.120 9.532 13.501 -1.8637 -0.0530 1.9833 60570TIP3 OH291772 7.508 0.162 13.376 0.3845 0.8821 0.4896 60570TIP3 H191773 7.455 0.239 13.354 0.8642 1.6725 1.9314 60570TIP3 H291774 7.598 0.189 13.356 0.4014 0.0726 -0.5804 60571TIP3 OH291775 4.228 1.128 14.247 -0.6328 0.2368 -0.0083 60571TIP3 H191776 4.284 1.061 14.207 -0.2513 0.4412 0.1723 60571TIP3 H291777 4.207 1.094 14.334 -0.5871 0.2694 0.0158 60572TIP3 OH291778 9.813 9.184 15.013 0.3162 0.5039 0.7061 60572TIP3 H191779 9.783 9.172 15.103 1.3584 -1.2063 0.8708 60572TIP3 H291780 9.905 9.157 15.014 0.2653 0.1387 -0.9412 60573TIP3 OH291781 2.122 10.455 12.955 -0.1825 -0.0872 -0.1530 60573TIP3 H191782 2.170 10.448 12.873 1.9862 0.7036 0.9683 60573TIP3 H291783 2.136 10.546 12.983 -1.1788 -0.2391 0.9213 60574TIP3 OH291784 5.717 7.890 12.345 0.2813 0.3500 0.1207 60574TIP3 H191785 5.804 7.929 12.353 0.3332 0.6974 -1.8297 60574TIP3 H291786 5.733 7.796 12.351 0.9003 0.3757 -0.9359 60575TIP3 OH291787 2.655 9.878 12.751 -0.6492 -0.1697 0.6257 60575TIP3 H191788 2.685 9.953 12.803 2.0878 0.1439 -1.1802 60575TIP3 H291789 2.577 9.910 12.707 -1.5889 0.3671 2.5919 60576TIP3 OH291790 2.234 4.452 11.469 0.0459 -0.1837 -0.0658 60576TIP3 H191791 2.245 4.377 11.410 0.5978 -1.5707 1.7225 60576TIP3 H291792 2.315 4.456 11.519 -0.0268 1.5599 -0.0193 60577TIP3 OH291793 0.961 1.273 9.239 -0.2534 -0.1297 0.2300 60577TIP3 H191794 0.903 1.348 9.227 0.1914 0.3079 0.7391 60577TIP3 H291795 0.906 1.205 9.277 -0.3477 0.4199 1.1100 60578TIP3 OH291796 1.985 2.611 10.512 -0.0087 -0.2129 -0.3150 60578TIP3 H191797 2.049 2.539 10.513 -0.4301 -0.5966 -0.4626 60578TIP3 H291798 1.928 2.593 10.587 -0.0894 -0.0071 -0.3264 60579TIP3 OH291799 2.645 1.179 11.118 -0.0636 -0.2671 -0.3532 60579TIP3 H191800 2.736 1.147 11.123 -0.0659 -0.3903 -1.0972 60579TIP3 H291801 2.623 1.175 11.026 -1.3227 -1.5851 -0.0160 60580TIP3 OH291802 6.975 5.435 10.416 0.3915 -0.2039 0.3513 60580TIP3 H191803 6.913 5.406 10.348 -1.9287 -0.3605 2.3635 60580TIP3 H291804 7.018 5.511 10.379 -1.4761 0.2695 -0.9898 60581TIP3 OH291805 0.758 10.578 9.795 0.0298 -0.0716 -0.0152 60581TIP3 H191806 0.672 10.603 9.829 0.1801 2.1971 -1.1531 60581TIP3 H291807 0.814 10.653 9.814 0.9751 -0.1970 -2.0946 60582TIP3 OH291808 9.142 8.902 13.000 -0.4435 -0.2244 -0.7912 60582TIP3 H191809 9.138 8.896 13.095 1.4614 -1.2198 -0.7337 60582TIP3 H291810 9.091 8.827 12.969 -0.6261 -0.1976 -0.5587 60583TIP3 OH291811 7.193 3.707 9.074 0.2704 0.4900 0.5761 60583TIP3 H191812 7.194 3.629 9.018 -0.0841 -0.5758 2.0003 60583TIP3 H291813 7.210 3.780 9.014 1.1539 -0.7245 -0.7121 60584TIP3 OH291814 2.104 2.699 9.654 -0.2792 -0.2263 -0.1009 60584TIP3 H191815 2.009 2.704 9.662 -0.3194 0.6602 -0.9559 60584TIP3 H291816 2.119 2.657 9.569 0.1049 -0.8858 0.2820 60585TIP3 OH291817 5.572 2.218 13.881 -0.3904 0.1717 0.0571 60585TIP3 H191818 5.597 2.169 13.960 0.0593 0.2237 -0.0500 60585TIP3 H291819 5.655 2.235 13.837 -0.7369 -0.8332 -1.0108 60586TIP3 OH291820 4.333 6.162 13.709 0.5873 -0.0318 -0.4979 60586TIP3 H191821 4.402 6.159 13.775 1.6840 -0.5991 -1.6272 60586TIP3 H291822 4.293 6.075 13.712 1.0559 -0.2737 -0.9816 60587TIP3 OH291823 2.126 11.552 14.819 -0.1550 -0.3263 0.0767 60587TIP3 H191824 2.200 11.567 14.878 0.3843 0.5135 -0.7923 60587TIP3 H291825 2.120 11.456 14.813 0.4715 -0.4074 0.6219 60588TIP3 OH291826 0.573 3.328 14.612 -0.1322 -0.6824 -0.5191 60588TIP3 H191827 0.545 3.394 14.548 -1.4873 -0.2034 0.5170 60588TIP3 H291828 0.648 3.367 14.655 -0.2359 -0.2917 -0.6878 60589TIP3 OH291829 11.286 1.642 12.392 -0.1708 -0.2829 0.1262 60589TIP3 H191830 11.307 1.651 12.485 -1.0449 -0.8713 0.3909 60589TIP3 H291831 11.200 1.683 12.382 0.8073 1.6814 -0.8503 60590TIP3 OH291832 8.757 0.407 8.175 0.2434 0.0567 0.2160 60590TIP3 H191833 8.668 0.414 8.141 0.9799 0.6154 -1.7474 60590TIP3 H291834 8.760 0.469 8.247 -0.9502 0.0568 0.2803 60591TIP3 OH291835 10.609 0.205 10.375 0.3559 -0.5034 -0.2646 60591TIP3 H191836 10.619 0.122 10.421 0.9196 -0.8701 -1.0382 60591TIP3 H291837 10.668 0.265 10.421 -0.8335 -0.2247 0.9682 60592TIP3 OH291838 5.665 5.833 12.447 -0.2165 0.6688 -0.6021 60592TIP3 H191839 5.751 5.869 12.469 0.4343 0.0994 -2.0769 60592TIP3 H291840 5.621 5.904 12.400 0.1195 0.4098 -1.3316 60593TIP3 OH291841 1.556 2.841 7.934 0.1031 -0.7246 -0.4372 60593TIP3 H191842 1.599 2.778 7.875 3.1674 0.0618 0.7607 60593TIP3 H291843 1.463 2.823 7.923 0.7292 -4.9249 -0.7934 60594TIP3 OH291844 0.056 3.322 8.087 0.2256 0.2994 0.3849 60594TIP3 H191845 0.143 3.321 8.128 -0.2371 -1.5194 1.4056 60594TIP3 H291846 0.073 3.297 7.996 0.7469 -0.3943 0.6610 60595TIP3 OH291847 0.042 8.764 13.024 0.0436 0.5029 0.1809 60595TIP3 H191848 0.030 8.742 13.116 -0.7854 0.6984 0.1292 60595TIP3 H291849 0.137 8.766 13.012 0.1569 0.1954 0.9590 60596TIP3 OH291850 8.142 8.462 14.632 -0.3502 0.2971 -0.3327 60596TIP3 H191851 8.149 8.367 14.633 0.8716 0.3488 -1.3627 60596TIP3 H291852 8.134 8.487 14.725 -1.1354 -0.8113 -0.0876 60597TIP3 OH291853 8.668 10.111 13.483 0.1843 0.3386 0.0657 60597TIP3 H191854 8.664 10.099 13.388 0.5793 2.5936 -0.2754 60597TIP3 H291855 8.582 10.147 13.506 0.6050 1.1943 0.3200 60598TIP3 OH291856 0.571 1.057 11.701 0.4703 0.1920 -0.4508 60598TIP3 H191857 0.572 1.150 11.722 -0.8599 0.5396 -1.7572 60598TIP3 H291858 0.545 1.053 11.609 -1.9517 -1.5546 0.2102 60599TIP3 OH291859 9.605 10.849 10.708 -0.1326 -0.0240 0.0073 60599TIP3 H191860 9.546 10.867 10.634 0.1106 -1.3840 -0.5399 60599TIP3 H291861 9.691 10.874 10.675 -0.3268 1.8268 0.7583 60600TIP3 OH291862 7.099 5.220 8.328 0.4259 -0.2364 -0.1985 60600TIP3 H191863 7.187 5.206 8.292 -0.1384 -1.5703 -1.1675 60600TIP3 H291864 7.045 5.153 8.286 -0.9166 0.0810 0.9272 60601TIP3 OH291865 1.850 2.770 11.855 -0.0850 -0.2888 0.1145 60601TIP3 H191866 1.877 2.694 11.804 0.9279 0.2676 -0.2067 60601TIP3 H291867 1.754 2.771 11.849 -0.0101 -0.5273 -1.3392 60602TIP3 OH291868 3.828 4.160 13.151 -0.1001 0.1344 -0.2605 60602TIP3 H191869 3.803 4.068 13.145 0.2443 -0.0828 1.2659 60602TIP3 H291870 3.757 4.201 13.200 -0.6721 0.8851 -1.6541 60603TIP3 OH291871 3.761 10.970 13.903 -0.8435 -0.2692 0.5080 60603TIP3 H191872 3.677 10.996 13.864 -0.3527 -0.1479 -0.4945 60603TIP3 H291873 3.827 11.002 13.841 -0.0856 -0.9877 0.9316 60604TIP3 OH291874 2.936 10.226 9.654 0.2214 -0.0791 0.2922 60604TIP3 H191875 2.935 10.309 9.607 -0.5194 1.2523 2.5343 60604TIP3 H291876 3.010 10.178 9.616 1.0213 1.8163 -0.6687 60605TIP3 OH291877 9.829 3.460 14.678 0.1178 0.3057 -0.1609 60605TIP3 H191878 9.894 3.525 14.651 0.0239 0.0041 -1.1539 60605TIP3 H291879 9.849 3.382 14.626 -0.8427 0.1114 -0.2710 60606TIP3 OH291880 10.605 4.526 10.474 0.5807 0.6319 -1.0825 60606TIP3 H191881 10.539 4.461 10.451 1.0002 -0.3188 0.2827 60606TIP3 H291882 10.679 4.506 10.416 0.6369 -0.0018 -0.8021 60607TIP3 OH291883 5.806 3.372 13.663 0.1467 0.5928 0.7263 60607TIP3 H191884 5.747 3.436 13.700 -1.5056 0.7610 -1.9588 60607TIP3 H291885 5.749 3.306 13.623 1.7924 -0.9176 0.7292 60608TIP3 OH291886 1.328 1.251 8.957 0.1824 -0.4554 0.2180 60608TIP3 H191887 1.303 1.331 8.911 -0.8463 -1.5546 -1.2514 60608TIP3 H291888 1.292 1.261 9.045 0.2968 0.7925 0.1375 60609TIP3 OH291889 11.437 5.046 9.311 0.3423 0.3536 0.0234 60609TIP3 H191890 11.480 5.132 9.316 2.9003 -0.8552 0.1194 60609TIP3 H291891 11.476 5.004 9.235 -0.1004 -1.1425 0.5915 60610TIP3 OH291892 2.573 8.843 9.293 -0.1637 -0.1021 0.4041 60610TIP3 H191893 2.479 8.824 9.299 -0.3834 1.0653 0.9049 60610TIP3 H291894 2.579 8.912 9.227 0.4707 -0.9178 -0.4131 60611TIP3 OH291895 5.485 6.284 14.764 0.1584 -0.4426 -1.2034 60611TIP3 H191896 5.476 6.376 14.742 -1.3141 -0.3150 -0.2248 60611TIP3 H291897 5.506 6.283 14.858 0.1623 -1.0963 -1.2042 60612TIP3 OH291898 1.845 7.685 9.923 -0.5897 0.0006 0.6310 60612TIP3 H191899 1.867 7.743 9.850 -2.0151 -0.7191 -0.4136 60612TIP3 H291900 1.804 7.743 9.987 1.6725 0.8464 1.4285 60613TIP3 OH291901 9.924 4.070 15.295 0.2845 0.8658 -0.0103 60613TIP3 H191902 9.873 4.149 15.275 -2.1330 -0.7654 -0.7495 60613TIP3 H291903 9.888 4.039 15.378 1.3266 0.5838 0.3514 60614TIP3 OH291904 7.122 4.009 14.468 0.2040 0.6106 0.5325 60614TIP3 H191905 7.081 4.065 14.401 1.0092 -1.1515 -1.5608 60614TIP3 H291906 7.050 3.957 14.502 0.0204 0.4263 -0.1192 60615TIP3 OH291907 1.736 1.780 11.758 -0.2039 0.4757 0.3827 60615TIP3 H191908 1.743 1.718 11.685 -1.7549 -0.6876 1.1503 60615TIP3 H291909 1.656 1.754 11.803 -0.0166 2.0429 1.7064 60616TIP3 OH291910 3.099 0.675 8.920 0.0915 0.0748 -0.0535 60616TIP3 H191911 3.075 0.640 9.005 -0.9818 1.4009 0.2324 60616TIP3 H291912 3.168 0.739 8.939 0.5402 -0.3278 -0.3080 60617TIP3 OH291913 1.010 5.121 14.909 -1.0687 -0.4514 0.5109 60617TIP3 H191914 0.916 5.110 14.901 -1.3467 0.4654 2.0424 60617TIP3 H291915 1.037 5.058 14.976 -0.5507 -0.8539 -0.0640 60618TIP3 OH291916 7.039 6.773 11.519 0.4310 0.2230 -0.0691 60618TIP3 H191917 7.102 6.843 11.502 0.2790 -0.0324 -1.8229 60618TIP3 H291918 6.956 6.818 11.531 0.2071 0.3638 -1.8378 60619TIP3 OH291919 10.244 2.032 11.026 -0.2018 0.1317 -0.8394 60619TIP3 H191920 10.183 2.106 11.027 0.0209 0.3289 0.1835 60619TIP3 H291921 10.229 1.990 10.942 -1.9618 0.0037 -0.5157 60620TIP3 OH291922 4.880 11.280 9.319 -0.7679 0.3213 0.4482 60620TIP3 H191923 4.878 11.222 9.395 0.7983 0.2037 0.4304 60620TIP3 H291924 4.967 11.266 9.280 -0.7190 1.9500 -0.1115 60621TIP3 OH291925 4.426 10.340 13.703 0.3900 0.4709 0.4994 60621TIP3 H191926 4.357 10.294 13.655 1.0879 2.5245 -2.8130 60621TIP3 H291927 4.380 10.384 13.775 -1.3504 -0.1624 -0.1661 60622TIP3 OH291928 11.485 9.989 12.687 0.2921 0.1018 0.2867 60622TIP3 H191929 11.546 9.971 12.616 0.3114 0.3355 0.2442 60622TIP3 H291930 11.421 9.918 12.682 2.2578 -1.9626 2.2640 60623TIP3 OH291931 10.362 3.884 14.966 0.2086 0.0506 -0.0487 60623TIP3 H191932 10.373 3.826 15.041 2.8201 -0.0863 -0.4191 60623TIP3 H291933 10.391 3.969 14.997 1.7357 -0.0970 -0.9443 60624TIP3 OH291934 4.772 10.125 10.533 0.6298 -0.3918 0.4013 60624TIP3 H191935 4.765 10.040 10.576 0.9357 -1.8426 -2.1882 60624TIP3 H291936 4.815 10.106 10.450 -2.4264 1.6684 -1.8630 60625TIP3 OH291937 6.960 4.741 14.086 0.2175 -0.0104 -0.4766 60625TIP3 H191938 6.938 4.818 14.138 0.4132 0.5257 -1.1719 60625TIP3 H291939 6.880 4.688 14.086 0.3210 -0.1867 0.6437 60626TIP3 OH291940 11.467 5.994 9.265 -0.0865 0.1388 -0.4624 60626TIP3 H191941 11.437 6.022 9.352 0.1145 1.6950 -0.8693 60626TIP3 H291942 11.559 5.968 9.279 -0.7942 -2.2309 0.2867 60627TIP3 OH291943 3.078 9.295 14.357 -0.6590 0.5848 -0.1804 60627TIP3 H191944 3.107 9.378 14.395 -0.2032 1.4117 -2.1632 60627TIP3 H291945 3.001 9.320 14.304 -0.0727 -0.1021 -1.3880 60628TIP3 OH291946 8.665 9.013 11.650 0.4359 -0.1474 -0.2422 60628TIP3 H191947 8.696 9.068 11.722 -0.3273 0.8243 -0.6294 60628TIP3 H291948 8.605 9.069 11.601 0.0613 -1.1591 -0.9801 60629TIP3 OH291949 9.511 11.257 8.534 0.2580 -0.2373 0.3264 60629TIP3 H191950 9.533 11.168 8.560 0.4680 0.1659 1.6132 60629TIP3 H291951 9.419 11.266 8.555 -0.6096 -1.0829 -2.6321 60630TIP3 OH291952 6.263 8.202 10.056 -0.0500 0.4714 0.4261 60630TIP3 H191953 6.281 8.124 10.108 -1.6699 0.2382 0.6840 60630TIP3 H291954 6.344 8.253 10.061 0.2296 -0.0670 2.2538 60631TIP3 OH291955 0.468 10.754 14.062 -0.0188 0.0146 -0.5943 60631TIP3 H191956 0.373 10.745 14.059 0.0845 -1.3181 -0.5061 60631TIP3 H291957 0.491 10.801 13.982 -0.6736 -0.5332 -1.1112 60632TIP3 OH291958 8.541 11.262 11.163 -0.2470 0.1255 -0.1238 60632TIP3 H191959 8.585 11.206 11.099 1.1649 -0.4572 1.2681 60632TIP3 H291960 8.490 11.201 11.217 0.2899 0.3208 0.6167 60633TIP3 OH291961 10.027 4.921 14.268 0.1130 0.4281 -0.3312 60633TIP3 H191962 10.040 4.958 14.181 2.2180 0.9202 0.1284 60633TIP3 H291963 10.068 4.835 14.264 -0.8298 -0.0447 -0.1380 60634TIP3 OH291964 10.922 1.722 10.993 0.3520 0.1056 0.1397 60634TIP3 H191965 10.995 1.722 11.054 0.2934 2.3687 0.2747 60634TIP3 H291966 10.860 1.785 11.030 0.1702 1.3048 -2.0585 60635TIP3 OH291967 7.192 1.935 8.007 -0.7118 0.2514 -0.8821 60635TIP3 H191968 7.203 1.845 8.037 -0.6021 1.1601 2.0796 60635TIP3 H291969 7.222 1.933 7.916 2.1510 -2.0999 -0.0570 60636TIP3 OH291970 7.812 6.141 11.193 -0.2525 -0.3901 0.2643 60636TIP3 H191971 7.801 6.075 11.261 -1.3139 0.0241 0.5314 60636TIP3 H291972 7.899 6.125 11.157 0.5176 -0.3807 1.9856 60637TIP3 OH291973 11.071 7.213 13.327 0.2358 0.4490 0.0162 60637TIP3 H191974 11.066 7.300 13.286 0.3008 0.1388 -0.6593 60637TIP3 H291975 10.979 7.188 13.340 0.2177 0.9130 0.8641 60638TIP3 OH291976 2.608 5.506 11.918 -0.1992 0.1646 -0.2424 60638TIP3 H191977 2.580 5.592 11.950 -0.0230 1.1745 -2.5984 60638TIP3 H291978 2.529 5.452 11.925 -0.7302 0.9364 -0.1076 60639TIP3 OH291979 0.425 3.212 11.434 0.0492 -0.5854 0.1171 60639TIP3 H191980 0.466 3.185 11.352 2.0970 0.4692 0.7382 60639TIP3 H291981 0.331 3.216 11.414 0.4203 -1.1245 -1.9267 60640TIP3 OH291982 9.781 9.773 10.019 -0.3010 -0.0354 0.3369 60640TIP3 H191983 9.797 9.864 9.994 -0.0924 -0.5831 -1.6065 60640TIP3 H291984 9.697 9.777 10.067 -1.8132 0.8309 -2.2024 60641TIP3 OH291985 10.797 3.375 13.726 -0.1860 -0.2779 -0.0590 60641TIP3 H191986 10.824 3.283 13.720 1.8397 0.2928 -0.5441 60641TIP3 H291987 10.737 3.388 13.654 -1.4024 -1.4829 0.6934 60642TIP3 OH291988 5.774 10.041 14.646 0.4585 0.0836 -0.4009 60642TIP3 H191989 5.700 10.004 14.693 1.3990 -2.6347 -0.8940 60642TIP3 H291990 5.785 10.129 14.684 -0.9776 -0.6622 1.9472 60643TIP3 OH291991 7.163 7.165 12.944 -0.0352 0.4103 -0.8170 60643TIP3 H191992 7.070 7.174 12.963 -0.2416 -1.1816 -0.9229 60643TIP3 H291993 7.200 7.124 13.022 -0.2668 -2.9751 -2.3216 60644TIP3 OH291994 10.199 4.755 8.321 -0.3107 -0.3928 -0.6911 60644TIP3 H191995 10.185 4.754 8.416 0.7673 0.7609 -0.4915 60644TIP3 H291996 10.276 4.699 8.308 0.6081 0.8203 -0.6564 60645TIP3 OH291997 8.321 2.848 13.917 0.0772 0.0158 0.2068 60645TIP3 H191998 8.320 2.754 13.937 0.9398 -0.0340 0.0461 60645TIP3 H291999 8.393 2.883 13.969 -0.1218 0.5567 0.1214 60646TIP3 OH292000 4.743 1.520 11.343 0.0023 -0.0355 0.0932 60646TIP3 H192001 4.801 1.469 11.286 0.9163 1.2937 -0.2204 60646TIP3 H292002 4.718 1.596 11.290 -1.4718 -0.2358 0.4802 60647TIP3 OH292003 2.299 9.644 12.969 0.0258 -0.1169 -0.0569 60647TIP3 H192004 2.303 9.695 12.889 2.4040 -0.0390 0.0217 60647TIP3 H292005 2.208 9.648 12.997 -0.2715 2.3121 -1.1660 60648TIP3 OH292006 4.943 2.522 8.348 0.4133 -0.0781 -0.1352 60648TIP3 H192007 4.938 2.600 8.402 -1.3911 -0.0402 -0.2966 60648TIP3 H292008 4.988 2.550 8.268 1.7079 0.2385 0.6871 60649TIP3 OH292009 9.884 6.697 14.140 -0.8807 0.2469 -0.8186 60649TIP3 H192010 9.929 6.643 14.205 1.3570 3.8458 0.9969 60649TIP3 H292011 9.949 6.709 14.070 -0.7929 1.5635 -0.5402 60650TIP3 OH292012 10.941 11.394 14.001 -0.2007 -0.4341 -0.3742 60650TIP3 H192013 10.884 11.412 14.076 -1.3795 0.1559 -1.3787 60650TIP3 H292014 11.024 11.434 14.024 -0.4003 -0.6703 0.8204 60651TIP3 OH292015 8.168 1.754 11.758 -0.3780 -0.3520 0.2718 60651TIP3 H192016 8.077 1.725 11.754 -0.2936 -0.4597 -1.6743 60651TIP3 H292017 8.179 1.811 11.682 1.3779 -0.9672 0.0131 60652TIP3 OH292018 8.491 10.988 7.842 0.9134 -0.0319 0.5454 60652TIP3 H192019 8.548 11.035 7.904 1.3819 0.9651 -0.5843 60652TIP3 H292020 8.529 11.007 7.756 -0.5799 -0.1332 -0.1729 60653TIP3 OH292021 4.274 8.672 12.748 0.2633 0.2331 -0.0056 60653TIP3 H192022 4.294 8.753 12.795 -2.9921 1.7312 -0.9657 60653TIP3 H292023 4.300 8.690 12.658 -0.0190 0.0231 -0.1308 60654TIP3 OH292024 9.781 1.650 14.320 0.2647 -0.2956 -0.2540 60654TIP3 H192025 9.732 1.608 14.391 1.1447 1.9978 1.8820 60654TIP3 H292026 9.735 1.733 14.306 0.8952 -0.1366 -1.4645 60655TIP3 OH292027 2.443 4.896 10.034 -0.5557 -0.5988 -0.3370 60655TIP3 H192028 2.367 4.837 10.038 -0.3940 -0.7535 1.2749 60655TIP3 H292029 2.405 4.983 10.041 -0.7111 -0.5372 -1.6326 60656TIP3 OH292030 5.177 10.594 8.815 0.5247 -0.5997 0.1308 60656TIP3 H192031 5.264 10.589 8.855 0.2827 0.4068 0.8072 60656TIP3 H292032 5.164 10.687 8.796 0.2646 -0.9356 -1.5095 60657TIP3 OH292033 0.397 2.605 14.009 -0.1167 0.4343 0.4455 60657TIP3 H192034 0.381 2.519 13.972 -0.8163 -0.0472 1.8110 60657TIP3 H292035 0.353 2.666 13.950 -0.9657 -0.2799 0.3332 60658TIP3 OH292036 8.752 8.987 9.031 -0.4077 0.2972 0.4636 60658TIP3 H192037 8.787 9.075 9.015 -2.6592 0.9435 -1.5385 60658TIP3 H292038 8.827 8.929 9.016 0.5569 1.7459 -0.7322 60659TIP3 OH292039 10.444 0.339 14.677 0.1555 0.4670 0.1993 60659TIP3 H192040 10.443 0.377 14.765 -0.1538 -2.8742 1.8079 60659TIP3 H292041 10.530 0.297 14.671 -0.3217 -0.4277 -0.5355 60660TIP3 OH292042 7.341 4.202 15.059 -0.0571 0.2585 0.1234 60660TIP3 H192043 7.290 4.222 14.980 2.5951 -0.4655 -1.9076 60660TIP3 H292044 7.382 4.284 15.083 -2.3409 0.9668 2.0633 60661TIP3 OH292045 9.186 3.548 14.499 0.0664 0.1454 0.2000 60661TIP3 H192046 9.166 3.597 14.579 -0.5338 -0.0440 0.1683 60661TIP3 H292047 9.150 3.602 14.428 0.1494 0.0683 0.0992 60662TIP3 OH292048 11.325 8.135 13.554 0.7355 -0.4246 0.1738 60662TIP3 H192049 11.355 8.211 13.605 -1.5321 1.3423 -0.9698 60662TIP3 H292050 11.270 8.172 13.485 1.4701 -2.9529 -1.9258 60663TIP3 OH292051 8.348 7.849 11.975 -0.4354 0.2384 -0.8982 60663TIP3 H192052 8.357 7.883 11.886 -0.0124 -0.4177 -1.1092 60663TIP3 H292053 8.417 7.783 11.983 0.5489 1.3675 0.4408 60664TIP3 OH292054 8.721 1.352 12.924 -0.0371 0.3832 0.2205 60664TIP3 H192055 8.731 1.257 12.917 1.5836 0.5308 0.2897 60664TIP3 H292056 8.796 1.381 12.975 0.4382 1.8925 -1.2624 60665TIP3 OH292057 10.488 3.000 7.975 0.8086 0.4628 0.2025 60665TIP3 H192058 10.464 3.089 7.999 2.3882 1.0637 -0.3285 60665TIP3 H292059 10.509 3.004 7.882 1.5403 -0.2983 0.3103 60666TIP3 OH292060 7.005 0.967 12.867 -0.6882 -0.0164 -0.6360 60666TIP3 H192061 6.945 0.946 12.795 -0.2632 0.1581 -1.0519 60666TIP3 H292062 7.070 1.024 12.827 -0.1540 -0.3327 -0.2353 60667TIP3 OH292063 10.922 3.733 12.646 -0.0545 0.2781 0.4572 60667TIP3 H192064 10.839 3.690 12.628 -0.9148 1.2676 1.9183 60667TIP3 H292065 10.988 3.664 12.632 -1.1376 -0.6687 -0.1456 60668TIP3 OH292066 0.131 4.520 10.994 0.3035 0.2793 0.4800 60668TIP3 H192067 0.129 4.425 10.979 -0.3980 0.5597 -1.4103 60668TIP3 H292068 0.040 4.543 11.012 0.3362 0.7053 0.1107 60669TIP3 OH292069 0.137 2.452 12.043 -0.3785 -0.0890 0.0750 60669TIP3 H192070 0.059 2.503 12.067 0.4440 1.9140 -1.2401 60669TIP3 H292071 0.103 2.364 12.025 -1.9663 0.1155 1.7322 60670TIP3 OH292072 0.010 0.252 13.149 -0.0844 0.0944 0.0306 60670TIP3 H192073 0.002 0.161 13.179 1.8747 -0.2470 -0.3554 60670TIP3 H292074 0.050 0.298 13.222 -2.4742 1.0676 0.8238 60671TIP3 OH292075 1.425 0.559 11.165 0.5878 0.1343 0.4107 60671TIP3 H192076 1.487 0.524 11.102 1.4259 0.0472 1.2637 60671TIP3 H292077 1.467 0.638 11.200 0.3534 -0.0697 1.1871 60672TIP3 OH292078 10.272 1.047 13.849 0.2281 -0.6162 0.5026 60672TIP3 H192079 10.320 1.011 13.774 -0.0068 1.2047 -0.5827 60672TIP3 H292080 10.224 1.122 13.813 -1.5740 -0.9461 2.0510 60673TIP3 OH292081 10.831 5.523 9.548 -0.0567 0.0015 0.0892 60673TIP3 H192082 10.916 5.480 9.548 -0.0343 0.0424 0.2494 60673TIP3 H292083 10.773 5.462 9.595 0.0836 0.3478 0.7320 60674TIP3 OH292084 5.289 11.343 14.015 -0.8190 0.1600 0.7682 60674TIP3 H192085 5.331 11.421 13.979 -0.0810 0.0562 1.3656 60674TIP3 H292086 5.201 11.342 13.976 -0.5257 0.7971 0.0756 60675TIP3 OH292087 3.003 5.766 12.633 0.5559 -0.6412 -0.2003 60675TIP3 H192088 3.071 5.798 12.573 -0.2875 0.6929 -0.4830 60675TIP3 H292089 2.965 5.846 12.670 -0.5104 -1.3843 0.3393 60676TIP3 OH292090 8.711 1.766 8.514 0.7188 -0.5202 0.3006 60676TIP3 H192091 8.670 1.765 8.600 0.5830 -2.8524 0.2659 60676TIP3 H292092 8.782 1.830 8.521 1.4688 -1.5030 2.5401 60677TIP3 OH292093 2.673 4.491 11.790 -0.4681 0.1433 -0.4429 60677TIP3 H192094 2.671 4.418 11.851 -5.0221 0.9171 0.7289 60677TIP3 H292095 2.699 4.566 11.843 -1.7590 0.3401 -0.0503 60678TIP3 OH292096 1.088 5.551 10.580 0.1354 0.2202 0.2411 60678TIP3 H192097 1.167 5.595 10.549 1.3157 -0.1840 2.5148 60678TIP3 H292098 1.087 5.468 10.531 1.5170 -0.0781 0.6731 60679TIP3 OH292099 9.363 4.724 11.232 -0.4288 0.4663 -0.1239 60679TIP3 H192100 9.378 4.811 11.194 -0.5127 0.3748 -0.3643 60679TIP3 H292101 9.399 4.663 11.168 -1.1022 0.2811 -0.3271 60680TIP3 OH292102 2.133 0.288 11.904 0.5549 0.2153 0.6831 60680TIP3 H192103 2.125 0.335 11.986 0.4800 0.9308 0.2750 60680TIP3 H292104 2.131 0.196 11.929 0.8457 0.4251 1.5076 60681TIP3 OH292105 7.776 0.345 10.160 0.0444 -0.1258 0.0418 60681TIP3 H192106 7.735 0.310 10.239 2.0385 -2.0900 0.3183 60681TIP3 H292107 7.870 0.332 10.174 0.5750 1.1436 -1.9141 60682TIP3 OH292108 0.858 0.068 12.750 0.1914 -0.2447 -0.1973 60682TIP3 H192109 0.859 -0.008 12.809 0.3259 -0.0584 0.0459 60682TIP3 H292110 0.908 0.039 12.674 -0.0278 -0.5076 -0.2441 60683TIP3 OH292111 8.113 11.233 11.986 0.0446 -0.4361 0.4652 60683TIP3 H192112 8.108 11.137 11.977 -2.0979 -0.4290 0.9751 60683TIP3 H292113 8.027 11.258 12.021 0.4513 1.7177 0.0514 60684TIP3 OH292114 5.413 5.484 10.106 -0.3022 0.4886 -0.0239 60684TIP3 H192115 5.503 5.452 10.115 -0.6635 -1.3017 -2.0529 60684TIP3 H292116 5.359 5.413 10.139 -1.0179 0.6100 -0.8909 60685TIP3 OH292117 2.341 3.130 14.863 0.7219 -0.2293 -0.5015 60685TIP3 H192118 2.411 3.072 14.892 1.1569 -0.3814 -1.8363 60685TIP3 H292119 2.275 3.071 14.825 0.2577 -0.0093 -0.0566 60686TIP3 OH292120 8.948 11.014 12.643 -0.1072 0.1653 -0.5106 60686TIP3 H192121 9.006 11.014 12.719 0.5078 0.3474 -0.9778 60686TIP3 H292122 8.989 11.075 12.581 0.7519 -1.8660 -2.0296 60687TIP3 OH292123 0.704 4.936 8.567 -0.3350 -0.2770 0.7082 60687TIP3 H192124 0.651 4.860 8.589 -0.1065 -0.9734 -1.0129 60687TIP3 H292125 0.757 4.952 8.645 0.0541 -2.2571 0.8921 60688TIP3 OH292126 5.613 3.190 13.571 -0.5119 0.0357 -0.4753 60688TIP3 H192127 5.547 3.247 13.610 -1.1117 -0.1138 -1.2532 60688TIP3 H292128 5.581 3.174 13.482 -0.6186 -1.9048 -0.1299 60689TIP3 OH292129 2.190 2.805 11.283 1.6041 -0.7542 0.2664 60689TIP3 H192130 2.268 2.758 11.315 1.1645 -0.6672 1.5280 60689TIP3 H292131 2.224 2.888 11.251 1.9672 -0.3333 1.6516 60690TIP3 OH292132 8.317 0.302 13.274 0.7354 -0.0793 -0.2820 60690TIP3 H192133 8.386 0.314 13.338 0.3291 0.1677 0.1094 60690TIP3 H292134 8.356 0.246 13.207 1.1768 -0.2881 0.1487 60691TIP3 OH292135 10.911 11.346 11.823 -0.1189 -0.2776 0.3502 60691TIP3 H192136 10.889 11.299 11.743 0.0532 2.7412 -1.6306 60691TIP3 H292137 11.005 11.335 11.833 -0.0592 -0.2713 -0.1777 60692TIP3 OH292138 5.537 1.967 10.380 0.6752 -0.0579 -0.6966 60692TIP3 H192139 5.475 2.040 10.375 1.4096 0.5077 -2.1756 60692TIP3 H292140 5.481 1.889 10.385 -0.1276 0.5860 2.2335 60693TIP3 OH292141 6.693 5.607 13.457 0.3783 0.4093 0.0854 60693TIP3 H192142 6.775 5.616 13.408 1.1148 -0.1815 1.1564 60693TIP3 H292143 6.684 5.513 13.472 -0.5111 0.4657 -0.0166 60694TIP3 OH292144 6.867 8.880 8.925 -0.2131 -0.4959 0.7810 60694TIP3 H192145 6.870 8.966 8.883 -1.0598 0.0526 1.7975 60694TIP3 H292146 6.924 8.825 8.872 -1.9215 -0.0837 -1.6278 60695TIP3 OH292147 1.390 10.600 14.713 0.1237 0.2276 -0.1066 60695TIP3 H192148 1.460 10.584 14.650 0.0456 1.8330 -0.6311 60695TIP3 H292149 1.430 10.656 14.779 0.0223 -0.9136 0.9714 60696TIP3 OH292150 9.850 10.609 13.739 -0.4388 0.5305 -0.3256 60696TIP3 H192151 9.805 10.614 13.823 -1.9173 2.5114 -1.1678 60696TIP3 H292152 9.849 10.515 13.717 -2.9659 0.3111 0.3693 60697TIP3 OH292153 7.300 7.680 14.026 0.1801 -0.2797 -0.8104 60697TIP3 H192154 7.388 7.701 14.058 -0.2532 0.9394 -0.3405 60697TIP3 H292155 7.315 7.621 13.952 1.5075 1.2480 -1.8492 60698TIP3 OH292156 9.325 8.566 9.915 -0.1432 0.0097 0.3417 60698TIP3 H192157 9.272 8.619 9.973 -0.8687 0.2838 -0.5457 60698TIP3 H292158 9.293 8.477 9.927 -0.6418 0.1384 0.0057 60699TIP3 OH292159 9.179 7.056 8.230 0.3381 -0.2863 0.1842 60699TIP3 H192160 9.212 6.971 8.259 0.4624 0.0395 1.0292 60699TIP3 H292161 9.160 7.104 8.311 -1.7816 -0.2729 -0.2628 60700TIP3 OH292162 3.710 1.513 12.651 0.6149 0.3990 0.6912 60700TIP3 H192163 3.763 1.433 12.642 2.5417 1.6604 -0.0757 60700TIP3 H292164 3.646 1.493 12.718 0.3486 -2.1351 -0.2219 60701TIP3 OH292165 9.912 3.868 12.038 -0.5530 0.0641 -0.1509 60701TIP3 H192166 9.962 3.826 12.108 0.2360 1.0317 -0.1194 60701TIP3 H292167 9.868 3.795 11.994 1.0517 -0.8402 -0.3224 60702TIP3 OH292168 0.824 8.313 13.955 0.0131 -0.2433 0.4701 60702TIP3 H192169 0.874 8.328 14.035 1.0832 -1.2292 0.0109 60702TIP3 H292170 0.761 8.244 13.978 0.9269 -1.1760 0.2397 60703TIP3 OH292171 9.455 11.368 13.080 0.0067 0.3494 -0.1776 60703TIP3 H192172 9.420 11.282 13.059 -2.2246 0.3484 2.9479 60703TIP3 H292173 9.550 11.357 13.074 -0.2400 -1.9004 -1.1416 60704TIP3 OH292174 6.681 0.587 12.866 0.4588 -0.6402 -0.3902 60704TIP3 H192175 6.759 0.575 12.920 0.7043 -0.3169 -0.6681 60704TIP3 H292176 6.656 0.498 12.841 0.7705 -0.7438 -0.3464 60705TIP3 OH292177 3.173 0.259 8.086 -0.0207 0.1859 -0.2422 60705TIP3 H192178 3.098 0.228 8.035 -0.2278 0.8264 -0.3367 60705TIP3 H292179 3.249 0.226 8.039 -0.2100 -2.8669 1.3288 60706TIP3 OH292180 0.112 2.452 15.355 0.7041 0.4529 -0.1357 60706TIP3 H192181 0.135 2.362 15.332 1.2741 0.3444 0.8297 60706TIP3 H292182 0.026 2.466 15.314 1.1835 -0.0877 -1.3922 60707TIP3 OH292183 3.293 7.279 11.270 -0.1354 0.6222 -0.2035 60707TIP3 H192184 3.369 7.233 11.235 0.9722 -0.3844 3.1813 60707TIP3 H292185 3.313 7.371 11.259 2.1035 0.4093 1.4090 60708TIP3 OH292186 10.342 1.876 13.260 -0.4686 -0.5149 0.7751 60708TIP3 H192187 10.256 1.855 13.223 -0.5214 1.0122 -0.0372 60708TIP3 H292188 10.394 1.797 13.246 -1.0702 -0.6566 -0.8554 60709TIP3 OH292189 8.096 1.712 11.168 0.2408 0.1548 0.1869 60709TIP3 H192190 8.041 1.769 11.221 0.8690 -0.6412 1.7575 60709TIP3 H292191 8.166 1.684 11.227 1.5020 -0.0529 -1.3288 60710TIP3 OH292192 3.575 7.631 14.818 -0.1204 -0.4431 1.2126 60710TIP3 H192193 3.556 7.544 14.853 0.5466 -1.4152 -0.7483 60710TIP3 H292194 3.660 7.623 14.775 -0.7996 0.7007 -0.4796 60711TIP3 OH292195 8.064 7.005 11.351 0.2749 0.1548 -0.0743 60711TIP3 H192196 8.123 6.970 11.418 1.7792 0.8876 -0.9607 60711TIP3 H292197 7.976 6.997 11.389 0.9564 -0.7677 1.3772 60712TIP3 OH292198 11.159 10.701 13.617 -0.1319 0.0285 -0.7622 60712TIP3 H192199 11.163 10.645 13.540 0.3146 -0.2791 -0.5224 60712TIP3 H292200 11.172 10.790 13.583 -0.0156 -0.0969 -1.0474 60713TIP3 OH292201 8.139 5.748 14.568 0.0476 -0.0084 0.2395 60713TIP3 H192202 8.112 5.745 14.660 1.4242 1.0964 0.7179 60713TIP3 H292203 8.234 5.744 14.570 0.1231 0.3309 -1.1169 60714TIP3 OH292204 6.023 1.531 14.388 0.0705 0.1294 0.5976 60714TIP3 H192205 6.059 1.565 14.471 2.5904 0.8629 -0.7038 60714TIP3 H292206 6.099 1.510 14.336 -1.4578 -2.4997 -0.7605 60715TIP3 OH292207 8.765 6.588 11.992 0.3817 -0.0733 0.5629 60715TIP3 H192208 8.807 6.593 11.905 -0.1573 -0.6958 0.2597 60715TIP3 H292209 8.811 6.654 12.044 -0.2498 1.3437 -0.6018 60716TIP3 OH292210 8.669 10.237 11.641 -0.1421 -0.0077 -0.3647 60716TIP3 H192211 8.584 10.269 11.611 0.7818 0.2264 -3.0816 60716TIP3 H292212 8.686 10.159 11.587 0.3070 -1.6031 1.9079 60717TIP3 OH292213 5.681 11.516 10.593 -0.2771 -0.1680 -0.1411 60717TIP3 H192214 5.728 11.435 10.574 -1.2417 -1.1139 1.2953 60717TIP3 H292215 5.743 11.569 10.643 0.1148 -0.3045 -0.4725 60718TIP3 OH292216 10.250 6.884 10.745 0.2608 -0.0061 -0.1185 60718TIP3 H192217 10.198 6.956 10.779 -1.3185 -1.5174 0.8444 60718TIP3 H292218 10.223 6.808 10.796 -0.3894 -1.9199 -3.0260 60719TIP3 OH292219 9.154 7.978 14.606 -0.4632 -0.0649 0.1122 60719TIP3 H192220 9.089 7.932 14.553 -0.7118 -1.0570 1.2428 60719TIP3 H292221 9.224 7.914 14.619 1.7770 1.5599 -2.7282 60720TIP3 OH292222 11.112 8.057 8.427 -0.3176 0.2707 0.2981 60720TIP3 H192223 11.168 8.049 8.504 -0.1132 2.3821 0.4302 60720TIP3 H292224 11.060 8.136 8.443 -0.7663 0.3702 -1.3995 60721TIP3 OH292225 10.770 5.948 10.452 -0.5339 -0.6673 -0.0549 60721TIP3 H192226 10.795 5.901 10.532 -0.8232 -2.9472 -1.2135 60721TIP3 H292227 10.850 5.988 10.421 -0.3162 -0.1624 1.0881 60722TIP3 OH292228 7.917 3.279 13.178 0.1798 -0.1661 0.2298 60722TIP3 H192229 7.920 3.267 13.083 -1.8592 -2.5964 0.3714 60722TIP3 H292230 7.985 3.221 13.212 0.2454 -0.0498 0.2972 60723TIP3 OH292231 2.392 5.171 10.082 0.6693 -0.1320 0.1848 60723TIP3 H192232 2.378 5.232 10.010 1.2767 0.8035 0.8308 60723TIP3 H292233 2.398 5.227 10.160 1.0233 -1.0362 0.8318 60724TIP3 OH292234 3.742 8.710 12.146 0.2137 0.3062 -0.3071 60724TIP3 H192235 3.755 8.706 12.241 -0.9228 -0.6102 -0.1715 60724TIP3 H292236 3.793 8.637 12.111 1.1557 1.0253 -0.4880 60725TIP3 OH292237 1.909 5.948 9.394 -0.2721 0.1429 -0.2859 60725TIP3 H192238 1.818 5.964 9.369 -0.9254 -0.4083 1.5568 60725TIP3 H292239 1.952 5.921 9.312 -2.1901 -1.3262 -0.8997 60726TIP3 OH292240 7.108 7.865 12.234 -0.0921 0.1561 0.2257 60726TIP3 H192241 7.037 7.892 12.175 0.2457 0.2132 -0.1579 60726TIP3 H292242 7.188 7.889 12.188 0.1737 0.9748 1.0901 60727TIP3 OH292243 1.060 3.098 10.441 0.3217 -0.4041 0.0642 60727TIP3 H192244 1.090 3.188 10.455 0.6782 -0.3327 -1.0879 60727TIP3 H292245 1.085 3.052 10.522 0.2519 0.4902 0.6082 60728TIP3 OH292246 6.822 2.911 9.712 0.2788 -0.4680 -1.0859 60728TIP3 H192247 6.875 2.976 9.759 -0.6554 -0.7394 0.4177 60728TIP3 H292248 6.777 2.961 9.644 1.8069 -0.0951 -1.8674 60729TIP3 OH292249 7.596 3.255 13.941 -0.6553 0.2670 0.3201 60729TIP3 H192250 7.550 3.192 13.885 -0.2198 0.8495 -0.7248 60729TIP3 H292251 7.547 3.336 13.929 -0.1348 0.5702 0.2260 60730TIP3 OH292252 11.401 4.037 9.282 0.0125 -0.0154 0.4825 60730TIP3 H192253 11.435 3.948 9.290 1.0899 0.5113 2.4098 60730TIP3 H292254 11.360 4.055 9.367 -1.4650 0.8413 -0.3674 60731TIP3 OH292255 0.565 4.737 11.916 -0.2187 -0.1221 0.0315 60731TIP3 H192256 0.611 4.656 11.892 1.1015 0.3175 0.9150 60731TIP3 H292257 0.553 4.729 12.011 -0.2560 0.6182 0.0914 60732TIP3 OH292258 10.044 2.473 11.155 -0.2255 -0.0009 0.0150 60732TIP3 H192259 10.096 2.550 11.131 -2.6960 2.1899 1.1510 60732TIP3 H292260 10.062 2.460 11.248 -1.5179 0.7065 0.3899 60733TIP3 OH292261 5.517 2.019 10.991 -0.6739 0.4170 -0.1505 60733TIP3 H192262 5.519 2.083 11.061 1.5920 -0.9648 1.1742 60733TIP3 H292263 5.552 2.065 10.915 -0.4416 1.1506 0.3950 60734TIP3 OH292264 0.058 2.128 14.874 -0.5323 -0.0009 0.3478 60734TIP3 H192265 0.127 2.086 14.925 -0.8025 0.6810 1.2973 60734TIP3 H292266 0.047 2.213 14.914 -0.6453 0.6333 -0.9676 60735TIP3 OH292267 7.811 9.474 7.070 -0.2451 0.0852 -0.4181 60735TIP3 H192268 7.721 9.492 7.095 -0.3745 -2.0272 0.8172 60735TIP3 H292269 7.856 9.455 7.152 0.7436 -1.2079 -1.2166 60736TIP3 OH292270 5.820 0.058 12.565 -0.1514 -0.1105 0.3688 60736TIP3 H192271 5.727 0.048 12.588 -0.2643 -0.1361 -0.0951 60736TIP3 H292272 5.822 0.053 12.470 -0.0918 3.1486 0.1004 60737TIP3 OH292273 2.801 2.434 9.231 0.0462 -0.7758 -0.2376 60737TIP3 H192274 2.779 2.449 9.139 -1.6002 0.6279 0.3427 60737TIP3 H292275 2.853 2.511 9.256 -1.1221 -0.1907 0.4757 60738TIP3 OH292276 6.999 1.278 8.974 0.0579 -0.1785 0.2898 60738TIP3 H192277 6.913 1.240 8.959 0.1930 -0.7226 0.8744 60738TIP3 H292278 6.995 1.313 9.063 -0.2203 1.6256 -0.3848 60739TIP3 OH292279 2.674 11.194 13.423 -0.2407 0.2896 -0.1381 60739TIP3 H192280 2.732 11.122 13.447 1.6496 2.0511 0.8715 60739TIP3 H292281 2.610 11.199 13.494 -0.8728 -0.8719 -0.6163 60740TIP3 OH292282 5.788 10.960 8.279 -0.4922 -0.3125 0.2636 60740TIP3 H192283 5.716 10.915 8.323 -1.8108 -0.0554 -1.5442 60740TIP3 H292284 5.753 11.046 8.256 -0.1976 -0.7369 -2.0428 60741TIP3 OH292285 7.827 10.383 13.869 -0.3995 0.4390 0.0193 60741TIP3 H192286 7.897 10.357 13.929 0.4671 1.5111 -0.4894 60741TIP3 H292287 7.865 10.453 13.816 -1.1709 -0.3910 -1.7241 60742TIP3 OH292288 9.820 7.596 8.902 0.6666 0.4998 -0.6417 60742TIP3 H192289 9.848 7.594 8.994 -0.9356 -3.2723 -0.0570 60742TIP3 H292290 9.898 7.570 8.853 0.9033 0.2053 -0.1167 60743TIP3 OH292291 2.817 8.670 11.596 0.6982 0.5131 0.3057 60743TIP3 H192292 2.735 8.643 11.638 -0.0349 2.4298 0.2194 60743TIP3 H292293 2.861 8.723 11.662 1.9912 -0.6322 0.4088 60744TIP3 OH292294 5.182 0.923 8.733 0.2010 0.4097 -0.3347 60744TIP3 H192295 5.119 0.995 8.736 -2.0632 -1.4322 -0.8633 60744TIP3 H292296 5.131 0.847 8.705 2.0652 -1.8559 1.9290 60745TIP3 OH292297 1.333 5.268 9.946 -0.0725 -0.1097 0.0881 60745TIP3 H192298 1.316 5.291 10.038 0.0443 -1.6974 0.5405 60745TIP3 H292299 1.308 5.346 9.897 -1.9109 0.1364 1.3061 60746TIP3 OH292300 3.294 10.889 9.027 -0.0799 0.1577 0.1048 60746TIP3 H192301 3.309 10.803 8.987 -1.0236 -0.0564 0.1715 60746TIP3 H292302 3.381 10.921 9.050 0.3324 -0.5101 -0.4868 60747TIP3 OH292303 4.048 10.566 10.048 0.0989 0.1682 -0.4522 60747TIP3 H192304 3.954 10.577 10.036 0.1525 1.0477 -0.1748 60747TIP3 H292305 4.086 10.585 9.962 0.0589 0.3522 -0.4290 60748TIP3 OH292306 4.717 11.359 14.121 0.3582 -0.2194 -0.0275 60748TIP3 H192307 4.703 11.266 14.103 0.6739 -0.0819 -1.0988 60748TIP3 H292308 4.661 11.379 14.195 0.3052 -1.2716 0.2272 60749TIP3 OH292309 5.359 1.163 14.212 0.2838 -0.5388 -0.4061 60749TIP3 H192310 5.299 1.089 14.201 2.0409 -2.0548 -0.3642 60749TIP3 H292311 5.378 1.193 14.123 -2.4275 1.6587 -0.3594 60750TIP3 OH292312 8.011 2.325 13.620 0.0917 -0.2386 0.3028 60750TIP3 H192313 7.964 2.400 13.658 1.6046 0.0381 1.7481 60750TIP3 H292314 7.958 2.249 13.644 -1.8794 0.3610 -1.8436 60751TIP3 OH292315 5.863 7.743 9.747 1.1361 0.2526 -0.2199 60751TIP3 H192316 5.848 7.664 9.800 1.0805 0.1245 -0.4245 60751TIP3 H292317 5.930 7.716 9.683 -1.0741 -0.5944 -2.3318 60752TIP3 OH292318 1.413 6.247 14.710 -0.4061 0.1859 -0.0774 60752TIP3 H192319 1.430 6.340 14.728 0.2126 -0.0205 0.4242 60752TIP3 H292320 1.500 6.207 14.706 -0.4882 0.0756 -2.9115 60753TIP3 OH292321 3.825 4.125 8.634 0.5289 -0.1675 -0.3957 60753TIP3 H192322 3.888 4.193 8.653 1.8757 -1.3695 -0.3955 60753TIP3 H292323 3.819 4.073 8.714 -1.5005 0.6782 0.0726 60754TIP3 OH292324 1.476 4.377 13.003 -0.3311 0.0159 -0.3908 60754TIP3 H192325 1.456 4.471 13.009 1.5222 0.3787 1.7036 60754TIP3 H292326 1.454 4.343 13.090 0.7078 -1.1075 -0.5442 60755TIP3 OH292327 0.978 6.553 8.822 -0.1510 -0.4267 -0.0843 60755TIP3 H192328 1.026 6.527 8.744 -1.6353 0.1169 -1.2170 60755TIP3 H292329 0.926 6.475 8.845 -1.5218 0.1450 -1.0918 60756TIP3 OH292330 1.844 4.126 13.157 -0.0317 -0.0253 -0.0210 60756TIP3 H192331 1.887 4.209 13.179 -1.5811 0.8248 -0.0660 60756TIP3 H292332 1.859 4.071 13.234 -2.1346 1.5997 1.6712 60757TIP3 OH292333 10.824 7.062 10.687 -0.1131 0.2148 0.4944 60757TIP3 H192334 10.759 7.018 10.742 -0.5479 -0.5494 -0.5875 60757TIP3 H292335 10.873 6.991 10.645 1.7329 0.7704 1.5896 60758TIP3 OH292336 10.231 2.948 11.274 -0.1891 -0.7154 0.1906 60758TIP3 H192337 10.181 3.004 11.215 -0.2177 -0.3655 0.5418 60758TIP3 H292338 10.207 2.977 11.362 0.7752 -0.3983 0.3681 60759TIP3 OH292339 9.989 8.312 8.603 -0.3351 0.0192 -0.0367 60759TIP3 H192340 9.896 8.331 8.611 -0.6386 -0.2170 -2.2668 60759TIP3 H292341 10.033 8.387 8.643 -1.4920 1.0383 -0.6338 60760TIP3 OH292342 0.153 3.330 9.600 -0.5314 -0.3092 -0.1430 60760TIP3 H192343 0.100 3.312 9.678 -2.7136 1.1078 -1.1800 60760TIP3 H292344 0.148 3.425 9.590 -0.3743 -0.4702 -2.0327 60761TIP3 OH292345 10.199 0.604 12.764 -0.6479 -0.2102 0.3307 60761TIP3 H192346 10.227 0.551 12.690 -2.0916 0.1349 -0.4885 60761TIP3 H292347 10.235 0.559 12.841 2.8161 0.6117 -0.6136 60762TIP3 OH292348 0.450 9.785 10.748 0.3926 0.4554 -0.1063 60762TIP3 H192349 0.451 9.799 10.843 -0.7951 -0.8668 0.1401 60762TIP3 H292350 0.358 9.769 10.727 1.0173 -3.7270 -0.6711 60763TIP3 OH292351 5.149 2.844 12.157 -0.3503 -0.0702 -0.3469 60763TIP3 H192352 5.205 2.826 12.233 1.9013 3.4689 -0.9483 60763TIP3 H292353 5.089 2.912 12.186 -0.8874 -0.1723 -1.1822 60764TIP3 OH292354 6.173 9.065 13.582 0.1234 -0.2321 0.2582 60764TIP3 H192355 6.241 9.007 13.546 2.7626 1.2479 2.4627 60764TIP3 H292356 6.221 9.142 13.613 -2.8879 1.8932 0.0585 60765TIP3 OH292357 2.992 10.707 11.846 -0.1475 0.3781 0.0838 60765TIP3 H192358 3.062 10.644 11.866 0.1965 0.2590 -1.3740 60765TIP3 H292359 3.037 10.791 11.843 0.7409 -0.0015 -4.0057 60766TIP3 OH292360 6.153 3.224 12.134 0.5962 0.3829 -0.1943 60766TIP3 H192361 6.220 3.289 12.113 0.2320 1.5529 1.9130 60766TIP3 H292362 6.201 3.149 12.168 0.8990 0.6497 -0.0336 60767TIP3 OH292363 11.380 1.575 9.690 -0.2409 0.1407 0.1154 60767TIP3 H192364 11.387 1.604 9.599 -1.2773 1.0362 0.2978 60767TIP3 H292365 11.306 1.515 9.690 0.3621 -0.6173 0.2040 60768TIP3 OH292366 6.552 8.716 10.863 0.6768 0.7224 0.3429 60768TIP3 H192367 6.600 8.634 10.875 -2.4577 -1.5909 -1.3008 60768TIP3 H292368 6.541 8.751 10.951 -0.9238 -2.6155 1.6339 60769TIP3 OH292369 4.947 3.836 15.555 0.2153 0.0632 -0.4795 60769TIP3 H192370 4.928 3.922 15.518 -0.9419 0.1898 0.3446 60769TIP3 H292371 4.887 3.828 15.629 1.1695 -0.9486 0.2217 60770TIP3 OH292372 0.107 11.437 11.843 0.4048 0.0532 0.0656 60770TIP3 H192373 0.059 11.402 11.918 0.9870 -0.7514 0.0674 60770TIP3 H292374 0.044 11.496 11.801 -0.0199 0.3194 1.0247 60771TIP3 OH292375 7.914 2.677 8.103 0.3173 0.5636 0.2312 60771TIP3 H192376 7.860 2.695 8.026 -0.6393 0.9871 0.9850 60771TIP3 H292377 8.003 2.676 8.070 -0.1413 -0.1725 -1.0510 60772TIP3 OH292378 9.432 7.441 14.540 -0.1864 0.1586 0.1052 60772TIP3 H192379 9.346 7.422 14.579 -1.0386 -0.2009 -1.8323 60772TIP3 H292380 9.488 7.369 14.570 -1.2887 -1.0959 -0.7034 60773TIP3 OH292381 1.681 10.323 9.788 -0.0494 -0.0355 0.2044 60773TIP3 H192382 1.667 10.378 9.865 -0.4690 0.2549 -0.0762 60773TIP3 H292383 1.595 10.315 9.748 0.0601 -0.6631 0.0816 60774TIP3 OH292384 9.920 3.014 12.602 -0.7668 0.4634 0.0914 60774TIP3 H192385 9.842 2.965 12.576 0.3205 -0.8169 -0.8997 60774TIP3 H292386 9.904 3.037 12.693 -1.0161 -2.5232 0.9135 60775TIP3 OH292387 8.894 5.843 13.304 -0.2269 0.5263 0.1238 60775TIP3 H192388 8.840 5.764 13.298 0.5105 0.1659 -3.4648 60775TIP3 H292389 8.845 5.909 13.255 0.1311 1.7703 1.3735 60776TIP3 OH292390 11.100 7.027 10.004 -0.1008 0.2827 -0.1494 60776TIP3 H192391 11.005 7.010 10.000 -0.7145 3.1993 -0.2058 60776TIP3 H292392 11.108 7.107 10.055 2.5124 -0.5784 0.9533 60777TIP3 OH292393 2.775 6.594 7.461 0.6419 0.0882 0.4832 60777TIP3 H192394 2.833 6.527 7.497 1.7912 -0.3285 -1.9730 60777TIP3 H292395 2.719 6.546 7.400 -0.3877 0.9755 0.6966 60778TIP3 OH292396 1.964 2.247 14.124 -0.7034 0.0917 0.9158 60778TIP3 H192397 2.051 2.207 14.124 -0.7183 -0.1704 -1.8605 60778TIP3 H292398 1.981 2.340 14.143 0.1737 0.0230 0.5305 60779TIP3 OH292399 4.003 3.544 13.144 -0.4475 -0.5363 -0.3001 60779TIP3 H192400 3.910 3.565 13.151 -0.3532 0.2577 -1.1616 60779TIP3 H292401 4.027 3.508 13.229 -1.5530 -0.7933 -0.0882 60780TIP3 OH292402 1.017 3.922 9.291 -0.0031 0.5520 -0.2611 60780TIP3 H192403 1.051 4.011 9.279 0.6492 0.4422 0.6532 60780TIP3 H292404 1.072 3.885 9.360 -0.0544 -0.6871 -0.8779 60781TIP3 OH292405 4.367 6.475 11.978 0.4669 0.0113 0.0360 60781TIP3 H192406 4.421 6.396 11.970 -1.9820 -2.1815 2.8569 60781TIP3 H292407 4.384 6.507 12.066 -0.2301 1.3838 -0.3024 60782TIP3 OH292408 7.721 5.794 13.327 -0.1188 -1.1368 0.2811 60782TIP3 H192409 7.666 5.827 13.256 -0.0294 -1.5381 0.0203 60782TIP3 H292410 7.804 5.773 13.285 0.2006 -0.6402 0.6521 60783TIP3 OH292411 1.910 0.931 12.596 0.0083 -0.3649 -0.2370 60783TIP3 H192412 1.859 0.994 12.647 0.2091 -0.3882 -0.0020 60783TIP3 H292413 1.934 0.863 12.660 0.2771 -0.3865 -0.3596 60784TIP3 OH292414 5.960 10.185 13.348 -0.3975 0.0927 0.3852 60784TIP3 H192415 5.926 10.096 13.333 -0.4922 0.4405 -1.6966 60784TIP3 H292416 5.884 10.242 13.343 -0.2385 0.3860 1.0736 60785TIP3 OH292417 0.189 7.588 12.661 -0.7602 -0.3374 0.5278 60785TIP3 H192418 0.167 7.628 12.745 0.1116 -0.1816 0.6979 60785TIP3 H292419 0.269 7.538 12.679 -1.3943 -1.5151 0.1313 60786TIP3 OH292420 11.101 6.271 11.316 -0.1086 0.2141 0.1182 60786TIP3 H192421 11.185 6.264 11.271 0.1113 -0.2643 0.5886 60786TIP3 H292422 11.036 6.277 11.246 0.2780 0.1120 -0.2516 60787TIP3 OH292423 3.259 9.507 12.948 0.1927 -0.7048 0.4271 60787TIP3 H192424 3.200 9.459 13.007 -0.8385 -2.4946 -1.9260 60787TIP3 H292425 3.334 9.449 12.937 0.1841 -0.5844 -0.3226 60788TIP3 OH292426 9.313 8.430 13.798 0.0836 0.4210 0.2273 60788TIP3 H192427 9.380 8.494 13.820 0.4988 -0.3209 1.1671 60788TIP3 H292428 9.265 8.416 13.880 0.8185 -1.4224 0.3726 60789TIP3 OH292429 3.700 6.212 7.977 -0.6441 0.4062 -0.4481 60789TIP3 H192430 3.751 6.191 8.056 0.1593 1.0873 -0.7736 60789TIP3 H292431 3.617 6.247 8.011 -1.1959 -1.3128 0.0890 60790TIP3 OH292432 8.622 10.889 11.121 0.4424 -0.7276 -0.0575 60790TIP3 H192433 8.557 10.932 11.176 -1.3773 -1.5373 -1.4886 60790TIP3 H292434 8.626 10.799 11.153 0.8798 -0.6767 0.0403 60791TIP3 OH292435 7.289 7.176 9.208 0.0540 0.4830 0.2088 60791TIP3 H192436 7.270 7.246 9.146 -0.8206 -1.2058 -1.5405 60791TIP3 H292437 7.379 7.150 9.189 0.3271 1.0078 0.7561 60792TIP3 OH292438 11.021 7.606 13.008 0.4424 -0.8026 -0.0775 60792TIP3 H192439 10.968 7.682 12.984 -0.5143 -1.1476 0.8591 60792TIP3 H292440 11.000 7.540 12.942 2.6365 0.2707 -1.9793 60793TIP3 OH292441 9.588 7.251 8.245 0.1945 -0.1365 0.1999 60793TIP3 H192442 9.652 7.319 8.226 0.8120 -0.9038 -0.5760 60793TIP3 H292443 9.599 7.232 8.338 -0.0570 0.8736 0.4480 60794TIP3 OH292444 10.088 5.544 10.482 -0.1630 -0.3630 -0.0052 60794TIP3 H192445 10.006 5.590 10.498 1.3985 2.6182 0.0659 60794TIP3 H292446 10.091 5.531 10.387 -0.6692 -0.4775 -0.0092 60795TIP3 OH292447 4.545 4.685 12.146 0.3514 0.6294 -0.0889 60795TIP3 H192448 4.537 4.691 12.241 1.2626 -0.1486 0.0485 60795TIP3 H292449 4.522 4.594 12.125 3.5090 -0.2489 -0.1953 60796TIP3 OH292450 9.112 7.760 10.667 -0.5423 0.2358 0.1485 60796TIP3 H192451 9.193 7.710 10.658 -0.0881 0.4744 2.1877 60796TIP3 H292452 9.142 7.848 10.693 -1.4237 -0.0373 2.3199 60797TIP3 OH292453 0.635 4.988 11.741 0.1633 -0.1386 0.1428 60797TIP3 H192454 0.634 4.905 11.787 2.4580 0.1538 0.8721 60797TIP3 H292455 0.709 5.036 11.780 -0.2279 1.6733 -1.2030 60798TIP3 OH292456 7.864 2.718 12.944 0.5951 0.1742 0.0042 60798TIP3 H192457 7.902 2.786 12.889 -0.9278 0.5504 -0.6196 60798TIP3 H292458 7.851 2.643 12.885 -2.2920 1.0173 -0.5966 60799TIP3 OH292459 9.874 1.077 12.874 0.4065 -0.4259 -0.3929 60799TIP3 H192460 9.861 1.003 12.935 -0.8424 0.0972 0.0239 60799TIP3 H292461 9.788 1.090 12.835 0.7547 0.4580 -0.8824 60800TIP3 OH292462 6.020 7.203 12.731 -0.0316 -0.0122 0.6599 60800TIP3 H192463 5.986 7.232 12.647 -1.4019 -0.0138 1.1898 60800TIP3 H292464 6.106 7.165 12.711 -0.6182 -0.5981 -0.8207 60801TIP3 OH292465 3.563 7.394 12.307 -0.0622 -0.5952 -0.2964 60801TIP3 H192466 3.513 7.315 12.286 0.1554 -0.6696 -0.5407 60801TIP3 H292467 3.616 7.410 12.229 1.6159 -1.5254 0.6006 60802TIP3 OH292468 11.336 5.606 10.207 -0.0406 0.5342 -0.3040 60802TIP3 H192469 11.340 5.673 10.275 -1.2260 1.7509 -1.3780 60802TIP3 H292470 11.264 5.633 10.150 0.5962 -0.6963 -1.7858 60803TIP3 OH292471 3.652 4.310 11.407 -0.4354 -0.1108 0.4727 60803TIP3 H192472 3.672 4.332 11.316 -0.5973 2.8397 1.0467 60803TIP3 H292473 3.634 4.216 11.406 2.1153 -0.7179 -2.0665 60804TIP3 OH292474 5.606 0.079 9.984 0.3779 -0.8858 -0.4451 60804TIP3 H192475 5.559 0.143 10.037 -1.3288 -0.1499 -2.6822 60804TIP3 H292476 5.655 0.131 9.920 2.7837 -1.7248 0.5966 60805TIP3 OH292477 3.461 10.617 11.938 -0.2767 0.0893 -0.3040 60805TIP3 H192478 3.538 10.562 11.951 0.3345 0.6551 -1.4175 60805TIP3 H292479 3.391 10.555 11.916 -0.1011 -0.4058 0.4862 60806TIP3 OH292480 1.613 4.014 13.483 0.2555 0.5030 0.0028 60806TIP3 H192481 1.614 3.990 13.391 -1.0929 -0.5469 0.2297 60806TIP3 H292482 1.522 4.003 13.510 0.7799 -0.1258 1.6791 60807TIP3 OH292483 8.151 8.357 13.367 -0.0027 -0.0061 -0.7759 60807TIP3 H192484 8.143 8.267 13.397 -0.3034 0.4458 0.5843 60807TIP3 H292485 8.095 8.407 13.427 2.0897 1.4077 0.1046 60808TIP3 OH292486 9.572 3.258 10.458 0.1662 -0.3292 -0.5250 60808TIP3 H192487 9.667 3.245 10.458 0.4091 1.1454 1.4810 60808TIP3 H292488 9.536 3.170 10.470 1.3887 -0.5898 1.5134 60809TIP3 OH292489 5.027 0.947 14.231 -0.5725 0.0638 0.5931 60809TIP3 H192490 4.995 0.982 14.148 -0.7989 -0.6444 0.3769 60809TIP3 H292491 5.103 0.894 14.208 0.6256 1.4905 1.0724 60810TIP3 OH292492 3.549 1.849 8.483 -0.6145 0.1685 -0.1070 60810TIP3 H192493 3.456 1.870 8.486 -0.3810 1.2473 -0.1057 60810TIP3 H292494 3.593 1.925 8.520 0.2820 -0.2681 -0.2296 60811TIP3 OH292495 1.397 4.412 10.504 -0.6828 -0.0733 -0.0352 60811TIP3 H192496 1.490 4.406 10.482 -0.2371 1.2664 1.2975 60811TIP3 H292497 1.386 4.500 10.540 -1.7670 -1.2384 2.8311 60812TIP3 OH292498 11.333 3.544 11.849 0.6383 -0.6136 -0.2700 60812TIP3 H192499 11.342 3.595 11.929 -0.3736 0.1692 -0.6315 60812TIP3 H292500 11.422 3.514 11.829 1.1751 0.6170 0.2017 60813TIP3 OH292501 3.660 3.551 13.598 -0.2733 0.4627 0.4122 60813TIP3 H192502 3.610 3.581 13.674 0.1219 0.4337 0.6866 60813TIP3 H292503 3.615 3.591 13.523 -0.2315 1.0857 0.7136 60814TIP3 OH292504 5.489 4.253 9.455 0.1841 -0.2275 -0.0674 60814TIP3 H192505 5.521 4.194 9.388 0.9992 -0.1469 0.2422 60814TIP3 H292506 5.416 4.206 9.496 0.1894 -0.5975 -0.4859 60815TIP3 OH292507 6.710 11.506 11.394 0.2691 0.1848 -0.2873 60815TIP3 H192508 6.781 11.524 11.455 -0.2689 -1.0930 0.7595 60815TIP3 H292509 6.662 11.432 11.433 -0.4822 -0.2470 -1.9266 60816TIP3 OH292510 5.619 2.812 9.220 0.1254 -0.6372 0.3862 60816TIP3 H192511 5.559 2.848 9.285 0.1682 -0.7758 0.5019 60816TIP3 H292512 5.706 2.842 9.249 0.0222 0.3807 -0.3146 60817TIP3 OH292513 8.856 3.899 9.610 -0.4220 -0.0316 0.8943 60817TIP3 H192514 8.866 3.842 9.534 -0.1917 -1.1941 1.7674 60817TIP3 H292515 8.761 3.909 9.621 -0.4758 1.3284 -0.3612 60818TIP3 OH292516 2.070 6.499 13.783 0.0489 0.1103 0.3377 60818TIP3 H192517 2.100 6.474 13.870 -0.6896 1.0967 0.8890 60818TIP3 H292518 2.031 6.586 13.794 2.0601 1.3473 -1.4064 60819TIP3 OH292519 8.588 1.938 12.342 -0.1892 0.0097 -0.0811 60819TIP3 H192520 8.530 1.995 12.291 -0.5655 -0.0835 0.2383 60819TIP3 H292521 8.665 1.927 12.286 -0.6392 -0.1772 -0.6740 60820TIP3 OH292522 7.185 1.478 14.718 0.0619 -0.0508 0.1195 60820TIP3 H192523 7.278 1.468 14.736 0.3770 1.4724 -0.5370 60820TIP3 H292524 7.171 1.430 14.636 0.0449 -1.0615 0.6883 60821TIP3 OH292525 10.139 3.958 15.171 0.5806 -0.2214 -0.3338 60821TIP3 H192526 10.085 3.950 15.250 0.3114 -0.4362 -0.5359 60821TIP3 H292527 10.142 3.870 15.135 -0.5335 0.1422 -1.3669 60822TIP3 OH292528 5.161 4.352 11.841 -0.2046 -0.2184 0.0832 60822TIP3 H192529 5.081 4.302 11.856 0.0153 -0.4826 0.4133 60822TIP3 H292530 5.177 4.344 11.747 -2.2508 2.4511 -0.6044 60823TIP3 OH292531 2.329 1.040 11.307 1.1674 -0.4043 -0.2023 60823TIP3 H192532 2.365 1.129 11.305 0.6086 -0.1325 0.9218 60823TIP3 H292533 2.343 1.010 11.397 -1.0939 -0.3973 0.2181 60824TIP3 OH292534 0.678 6.878 9.951 -0.3418 0.2886 -0.3737 60824TIP3 H192535 0.706 6.792 9.922 -0.7237 0.0361 -0.0015 60824TIP3 H292536 0.746 6.938 9.920 0.9781 -0.3798 1.0739 60825TIP3 OH292537 10.113 5.755 9.727 0.2737 0.0566 -0.3674 60825TIP3 H192538 10.132 5.663 9.710 -1.7511 -0.3096 -0.9370 60825TIP3 H292539 10.060 5.755 9.807 -1.7673 0.4069 -1.6248 60826TIP3 OH292540 8.425 1.946 12.752 -0.0202 -0.1731 -0.2977 60826TIP3 H192541 8.506 1.968 12.799 -0.6459 2.4116 -0.2616 60826TIP3 H292542 8.378 1.887 12.811 0.8198 0.1504 0.7288 60827TIP3 OH292543 9.854 2.722 13.935 0.4617 0.9743 -0.2077 60827TIP3 H192544 9.931 2.696 13.985 1.0611 0.6528 -1.2501 60827TIP3 H292545 9.868 2.815 13.916 1.1221 0.6871 -1.2466 60828TIP3 OH292546 1.646 7.584 7.882 -0.0382 0.5366 0.0747 60828TIP3 H192547 1.599 7.506 7.855 2.4737 -1.2872 0.6382 60828TIP3 H292548 1.678 7.622 7.800 -0.3785 0.3908 -0.1293 60829TIP3 OH292549 1.762 11.075 11.333 -0.4135 -0.1034 -0.4747 60829TIP3 H192550 1.677 11.030 11.328 -0.5415 0.1601 -0.6737 60829TIP3 H292551 1.740 11.168 11.327 -0.0712 -0.0522 -0.9539 60830TIP3 OH292552 0.422 5.659 9.128 -0.0814 -0.1045 -0.4165 60830TIP3 H192553 0.478 5.635 9.202 -1.5562 -0.6434 0.5619 60830TIP3 H292554 0.423 5.581 9.072 0.7412 0.1689 -0.7976 60831TIP3 OH292555 8.355 2.170 11.936 -0.6803 0.0441 0.3303 60831TIP3 H192556 8.405 2.248 11.956 0.9904 -1.2512 1.4763 60831TIP3 H292557 8.418 2.109 11.898 -1.6061 -1.2597 0.7914 60832TIP3 OH292558 10.796 6.881 12.902 -0.0611 0.2549 0.3919 60832TIP3 H192559 10.883 6.854 12.931 0.0116 0.4255 0.3307 60832TIP3 H292560 10.759 6.802 12.863 0.6721 0.5777 -1.0324 60833TIP3 OH292561 1.403 8.032 8.428 0.8718 0.1350 -0.0959 60833TIP3 H192562 1.483 8.083 8.430 1.1053 0.0213 -2.8513 60833TIP3 H292563 1.432 7.941 8.438 0.9088 0.2085 0.4851 60834TIP3 OH292564 7.726 6.346 13.097 0.2535 0.3212 -0.0308 60834TIP3 H192565 7.789 6.369 13.029 -1.0061 1.7928 -0.7536 60834TIP3 H292566 7.641 6.374 13.062 -0.7240 -0.9589 1.2080 60835TIP3 OH292567 1.533 10.131 8.302 0.0908 -0.5600 -0.6746 60835TIP3 H192568 1.523 10.156 8.210 1.0531 -0.8186 -0.8530 60835TIP3 H292569 1.550 10.213 8.348 -4.1920 0.2446 -0.0644 60836TIP3 OH292570 5.823 5.367 12.934 -0.3420 -0.1120 0.1302 60836TIP3 H192571 5.810 5.278 12.967 2.4405 -1.2795 -1.5894 60836TIP3 H292572 5.786 5.365 12.846 0.7135 0.0804 -0.3247 60837TIP3 OH292573 8.224 3.594 13.692 0.0261 0.5455 -0.3622 60837TIP3 H192574 8.183 3.530 13.750 0.0720 -0.6423 -1.5805 60837TIP3 H292575 8.291 3.636 13.746 -0.4744 0.0564 0.6642 60838TIP3 OH292576 11.393 6.845 14.913 0.1167 0.0276 0.2357 60838TIP3 H192577 11.298 6.857 14.924 -0.2017 -0.7814 -1.3394 60838TIP3 H292578 11.411 6.759 14.950 0.0150 -0.3280 -0.5265 60839TIP3 OH292579 6.551 3.733 14.717 0.0879 -0.7033 -0.3025 60839TIP3 H192580 6.508 3.664 14.666 -0.2087 0.1066 -1.1739 60839TIP3 H292581 6.496 3.742 14.795 -0.6457 -0.5355 -0.8243 60840TIP3 OH292582 2.089 7.975 11.291 -0.6646 0.4791 0.0915 60840TIP3 H192583 2.057 7.900 11.242 -2.1489 0.7693 0.5695 60840TIP3 H292584 2.089 8.047 11.227 -1.2791 0.5509 0.1731 60841TIP3 OH292585 2.062 7.016 11.909 0.3067 -0.0109 -0.0012 60841TIP3 H192586 2.087 7.076 11.980 1.5586 0.6854 -1.0000 60841TIP3 H292587 2.119 7.039 11.836 -0.5513 -1.1107 -1.0679 60842TIP3 OH292588 6.700 5.061 10.959 0.2860 0.3096 -0.0759 60842TIP3 H192589 6.741 5.137 10.918 1.1161 0.3120 0.7269 60842TIP3 H292590 6.744 4.986 10.920 -0.9288 0.1961 -1.2904 60843TIP3 OH292591 5.917 11.611 14.138 0.4476 0.5898 -0.4879 60843TIP3 H192592 5.926 11.532 14.192 0.8145 0.9881 0.0397 60843TIP3 H292593 5.974 11.593 14.062 0.6447 0.4069 -0.3004 60844TIP3 OH292594 9.882 8.032 14.873 -0.5022 -0.3341 -0.1983 60844TIP3 H192595 9.967 8.056 14.910 0.7605 -2.6316 -1.3729 60844TIP3 H292596 9.825 8.021 14.949 0.4547 0.4773 0.6754 60845TIP3 OH292597 6.059 2.667 8.881 -0.1563 0.5102 -0.1761 60845TIP3 H192598 6.103 2.629 8.805 -2.2450 2.1053 -2.3418 60845TIP3 H292599 5.967 2.645 8.869 -0.3995 -0.7820 2.9857 60846TIP3 OH292600 2.141 10.163 11.384 -0.2150 -0.5633 -0.0102 60846TIP3 H192601 2.205 10.185 11.451 -0.4315 1.4425 -0.3800 60846TIP3 H292602 2.059 10.201 11.415 -0.3622 0.2416 -1.2844 60847TIP3 OH292603 5.209 5.374 13.582 0.5781 0.4865 0.0030 60847TIP3 H192604 5.151 5.329 13.521 -1.2261 0.3863 1.6729 60847TIP3 H292605 5.178 5.465 13.582 0.7482 0.5470 0.5456 60848TIP3 OH292606 6.327 5.241 14.723 0.1330 0.4463 -0.0314 60848TIP3 H192607 6.259 5.308 14.730 0.1166 0.4710 -0.3863 60848TIP3 H292608 6.301 5.188 14.647 0.2444 0.1507 0.1343 60849TIP3 OH292609 1.292 8.451 9.056 -0.2511 0.3085 -0.1590 60849TIP3 H192610 1.244 8.417 8.980 -0.7578 1.1180 -0.2128 60849TIP3 H292611 1.382 8.421 9.042 -1.0186 -2.8846 0.9154 60850TIP3 OH292612 10.139 3.368 13.829 -0.3421 0.1557 -0.5758 60850TIP3 H192613 10.077 3.422 13.878 1.1021 0.9308 0.5179 60850TIP3 H292614 10.167 3.423 13.756 -0.9448 -0.2043 -1.0859 60851TIP3 OH292615 9.772 4.750 14.437 0.6300 0.2837 0.4601 60851TIP3 H192616 9.842 4.754 14.373 2.0226 -0.6134 1.8455 60851TIP3 H292617 9.801 4.808 14.508 -1.3434 2.0553 -0.0938 60852TIP3 OH292618 4.179 9.357 9.967 0.6438 0.5449 -0.1052 60852TIP3 H192619 4.174 9.298 9.892 0.0375 -0.5795 0.7926 60852TIP3 H292620 4.096 9.404 9.966 0.2723 -0.0858 0.3384 60853TIP3 OH292621 11.189 5.618 13.578 0.0292 -0.2143 -0.1729 60853TIP3 H192622 11.260 5.676 13.607 -0.0754 0.5999 -1.4655 60853TIP3 H292623 11.149 5.664 13.505 -2.0865 -0.4882 0.7379 60854TIP3 OH292624 11.202 11.406 12.349 -0.5364 -0.1610 -0.4152 60854TIP3 H192625 11.265 11.475 12.327 -0.0419 -0.5267 -0.1584 60854TIP3 H292626 11.239 11.363 12.426 -1.4651 0.0935 0.1960 60855TIP3 OH292627 5.743 6.329 12.386 -0.5969 0.1599 -0.4843 60855TIP3 H192628 5.772 6.337 12.295 -1.1521 0.1028 -0.6695 60855TIP3 H292629 5.675 6.395 12.395 -1.7908 -1.0140 -0.6294 60856TIP3 OH292630 10.948 7.808 9.322 0.2150 0.0149 -0.0627 60856TIP3 H192631 10.987 7.856 9.395 0.0526 0.5374 -0.3180 60856TIP3 H292632 11.005 7.732 9.310 0.2415 -0.0716 0.6062 60857TIP3 OH292633 7.632 11.411 9.499 0.7930 -0.3649 0.5384 60857TIP3 H192634 7.674 11.427 9.414 -0.3317 -0.3693 -0.0344 60857TIP3 H292635 7.649 11.491 9.549 1.0092 -0.1455 0.1219 60858TIP3 OH292636 1.447 4.432 9.463 -0.1650 -0.0367 0.3840 60858TIP3 H192637 1.489 4.512 9.430 -0.0662 -0.7053 -1.1662 60858TIP3 H292638 1.460 4.367 9.394 -0.3980 -1.3628 1.5405 60859TIP3 OH292639 0.759 3.961 12.834 0.3575 0.3541 0.1619 60859TIP3 H192640 0.782 4.035 12.777 -1.9447 0.1654 -1.1388 60859TIP3 H292641 0.835 3.903 12.829 2.1732 2.5068 1.1303 60860TIP3 OH292642 3.411 6.783 8.687 -0.1237 -0.0374 0.5876 60860TIP3 H192643 3.421 6.694 8.722 -0.8063 -0.0673 0.7112 60860TIP3 H292644 3.398 6.838 8.765 -2.8103 -0.2556 0.3707 60861TIP3 OH292645 2.051 9.998 10.563 -0.3165 0.0584 0.5193 60861TIP3 H192646 2.069 9.960 10.477 0.9138 1.5760 0.0610 60861TIP3 H292647 2.034 9.922 10.619 -2.9127 -0.9079 -1.3874 60862TIP3 OH292648 11.122 9.369 10.897 0.6693 0.0753 -0.1183 60862TIP3 H192649 11.156 9.455 10.871 -0.9401 0.9627 0.5202 60862TIP3 H292650 11.027 9.379 10.889 0.4303 -1.4347 0.6641 60863TIP3 OH292651 7.109 5.383 8.060 -0.2870 -0.2083 0.0384 60863TIP3 H192652 7.113 5.478 8.066 1.6365 -0.1768 -0.9885 60863TIP3 H292653 7.126 5.352 8.149 0.1377 0.4024 0.1738 60864TIP3 OH292654 9.708 9.837 14.439 -0.2624 0.0597 0.2437 60864TIP3 H192655 9.705 9.930 14.462 -2.1623 0.3675 -0.9824 60864TIP3 H292656 9.699 9.791 14.523 -2.2197 1.0668 0.6538 60865TIP3 OH292657 1.196 8.065 14.130 0.2862 -0.1094 -0.6456 60865TIP3 H192658 1.102 8.070 14.151 -0.2795 -1.7327 -2.5812 60865TIP3 H292659 1.202 8.097 14.040 1.9136 1.7301 0.0468 60866TIP3 OH292660 10.809 10.367 10.465 0.0072 0.1124 0.8153 60866TIP3 H192661 10.887 10.397 10.418 -0.6374 0.9633 0.2591 60866TIP3 H292662 10.843 10.307 10.531 1.1194 0.3602 0.4948 60867TIP3 OH292663 0.977 9.651 13.439 0.9452 0.4890 -0.1011 60867TIP3 H192664 0.977 9.739 13.477 1.4588 0.7280 -0.6214 60867TIP3 H292665 0.897 9.610 13.471 1.6318 0.4691 1.6753 60868TIP3 OH292666 0.926 4.579 10.218 -0.3139 0.2073 0.2724 60868TIP3 H192667 0.986 4.568 10.291 0.4343 -0.5259 -0.4330 60868TIP3 H292668 0.881 4.494 10.211 0.1134 0.0403 -0.5397 60869TIP3 OH292669 11.061 6.209 12.873 -0.0924 -0.4009 0.6416 60869TIP3 H192670 11.104 6.123 12.869 0.4996 -0.0552 -0.9485 60869TIP3 H292671 11.108 6.256 12.942 0.4875 -0.8748 0.5750 60870TIP3 OH292672 2.893 2.330 12.213 0.1068 -0.6000 0.2933 60870TIP3 H192673 2.959 2.345 12.146 -0.4791 -1.4000 -0.4895 60870TIP3 H292674 2.937 2.275 12.278 0.2982 -0.9221 -0.1017 60871TIP3 OH292675 4.322 11.454 8.085 0.1343 -0.2296 -0.1223 60871TIP3 H192676 4.332 11.454 7.990 0.6257 1.2694 -0.1034 60871TIP3 H292677 4.232 11.426 8.100 -0.0959 -0.0237 -1.0663 60872TIP3 OH292678 6.248 7.736 11.946 -0.2947 0.2863 -0.3578 60872TIP3 H192679 6.282 7.761 11.860 1.2217 1.0952 0.4509 60872TIP3 H292680 6.317 7.761 12.008 -0.7307 -1.5813 0.9715 60873TIP3 OH292681 2.742 10.830 14.038 -0.0371 -0.0422 -0.2420 60873TIP3 H192682 2.817 10.891 14.034 0.5295 -0.7433 -3.1687 60873TIP3 H292683 2.755 10.781 14.119 2.2909 0.3619 -0.2970 60874TIP3 OH292684 10.844 2.875 10.782 0.7521 -0.6371 0.0102 60874TIP3 H192685 10.863 2.966 10.756 0.2802 -0.4867 0.1967 60874TIP3 H292686 10.831 2.830 10.698 -0.6792 -0.1687 -0.0420 60875TIP3 OH292687 3.303 10.099 7.696 -0.1077 0.3684 0.5673 60875TIP3 H192688 3.306 10.180 7.646 -1.1786 -0.3964 -0.8291 60875TIP3 H292689 3.385 10.054 7.675 -1.2894 -0.7522 -2.0552 60876TIP3 OH292690 11.523 0.897 12.738 -0.6568 0.0810 0.1646 60876TIP3 H192691 11.575 0.941 12.671 -0.4011 -0.6634 -0.1383 60876TIP3 H292692 11.527 0.804 12.714 -0.7361 -0.1727 1.0992 60877TIP3 OH292693 0.543 11.552 12.222 0.4342 -0.0353 0.9016 60877TIP3 H192694 0.472 11.574 12.283 0.7852 1.0979 0.9333 60877TIP3 H292695 0.611 11.514 12.277 0.2767 -0.1305 1.0332 60878TIP3 OH292696 6.372 11.340 11.732 0.0001 -0.2252 0.3688 60878TIP3 H192697 6.342 11.381 11.651 -0.7059 1.5152 1.4758 60878TIP3 H292698 6.318 11.261 11.740 -0.0440 -0.3231 -0.7405 60879TIP3 OH292699 9.977 2.548 12.958 0.2619 0.1604 0.2221 60879TIP3 H192700 10.034 2.534 13.034 0.0612 0.0358 0.3495 60879TIP3 H292701 10.033 2.593 12.894 0.0443 1.5864 0.9853 60880TIP3 OH292702 6.534 11.108 9.893 -0.5140 0.3196 -0.0332 60880TIP3 H192703 6.500 11.025 9.861 1.3004 0.2487 -1.9990 60880TIP3 H292704 6.516 11.170 9.823 1.2458 0.7819 -0.1196 60881TIP3 OH292705 8.946 2.398 10.746 -0.5914 0.3275 -0.2914 60881TIP3 H192706 8.988 2.342 10.811 -2.7381 -0.8843 0.1673 60881TIP3 H292707 8.990 2.482 10.754 1.3863 -0.7268 0.4135 60882TIP3 OH292708 6.675 2.405 11.866 -0.4987 -0.1215 0.1839 60882TIP3 H192709 6.630 2.320 11.862 0.9950 -1.0332 1.5543 60882TIP3 H292710 6.755 2.387 11.915 -0.3159 2.1907 0.8178 60883TIP3 OH292711 5.799 6.714 8.379 0.2305 0.1535 -0.4430 60883TIP3 H192712 5.845 6.798 8.376 1.1871 -0.2981 0.8359 60883TIP3 H292713 5.708 6.736 8.361 0.8231 1.1204 -2.6263 60884TIP3 OH292714 10.200 7.179 9.547 0.0826 0.4092 0.1575 60884TIP3 H192715 10.261 7.253 9.538 -0.2238 0.6806 0.2701 60884TIP3 H292716 10.252 7.102 9.527 0.3076 0.6909 -0.3740 60885TIP3 OH292717 5.732 2.783 10.172 -0.2777 -0.5017 -0.5896 60885TIP3 H192718 5.650 2.823 10.202 0.8779 0.7741 1.0469 60885TIP3 H292719 5.799 2.850 10.189 1.6327 -2.7691 1.5126 60886TIP3 OH292720 4.914 5.938 10.930 -0.2511 0.0314 0.6048 60886TIP3 H192721 4.877 5.854 10.902 1.3488 -0.2271 -0.9042 60886TIP3 H292722 4.971 5.914 11.004 0.7058 -0.3474 -0.2319 60887TIP3 OH292723 1.790 0.541 8.863 0.3515 -0.0154 0.2795 60887TIP3 H192724 1.825 0.538 8.951 1.2653 0.7655 -0.0330 60887TIP3 H292725 1.698 0.568 8.874 0.9130 1.7550 0.9103 60888TIP3 OH292726 8.964 1.139 11.696 -0.2175 0.5668 -0.4366 60888TIP3 H192727 9.025 1.203 11.659 0.7196 1.3428 2.1539 60888TIP3 H292728 8.985 1.057 11.652 1.3004 1.2632 -1.0928 60889TIP3 OH292729 1.959 3.934 12.734 -0.3517 -0.3844 -0.2317 60889TIP3 H192730 1.920 4.019 12.718 1.5653 0.7825 0.8793 60889TIP3 H292731 1.957 3.924 12.829 2.1772 -0.1144 -0.0794 60890TIP3 OH292732 7.102 4.313 9.328 -0.3834 0.0755 0.0034 60890TIP3 H192733 7.030 4.343 9.273 1.8806 1.8334 -2.2777 60890TIP3 H292734 7.133 4.232 9.286 0.2860 0.5130 -0.3807 60891TIP3 OH292735 8.151 6.234 11.724 0.0309 -0.2323 0.0907 60891TIP3 H192736 8.240 6.202 11.736 0.4453 1.5351 2.6447 60891TIP3 H292737 8.096 6.155 11.722 1.4640 -1.2721 0.5699 60892TIP3 OH292738 2.872 9.479 9.240 0.1132 -0.4140 -0.2117 60892TIP3 H192739 2.847 9.447 9.327 -0.4975 0.4189 -0.0679 60892TIP3 H292740 2.801 9.450 9.183 0.7252 -1.3297 -0.5249 60893TIP3 OH292741 7.810 2.287 8.563 0.1501 0.0731 -0.6491 60893TIP3 H192742 7.755 2.361 8.537 -0.5632 -0.7660 -1.5794 60893TIP3 H292743 7.894 2.304 8.522 0.2969 0.8385 -0.0660 60894TIP3 OH292744 10.644 4.831 14.334 -0.2603 -0.0330 0.3229 60894TIP3 H192745 10.717 4.864 14.386 0.4715 -1.1401 0.0134 60894TIP3 H292746 10.652 4.736 14.337 -2.7967 -0.3105 1.8665 60895TIP3 OH292747 1.173 11.376 14.009 0.2359 0.6721 -0.2881 60895TIP3 H192748 1.188 11.293 13.964 1.1230 1.1311 -0.8773 60895TIP3 H292749 1.134 11.352 14.092 -1.2694 -0.2168 -1.2071 60896TIP3 OH292750 5.890 1.114 12.944 -0.3095 -0.1609 -0.2319 60896TIP3 H192751 5.895 1.161 12.861 1.9020 -0.1949 -0.1667 60896TIP3 H292752 5.897 1.022 12.920 1.1177 -0.1320 0.0285 60897TIP3 OH292753 3.806 9.920 11.166 0.1385 -0.0674 0.5758 60897TIP3 H192754 3.797 9.867 11.087 1.1475 -1.1564 1.1517 60897TIP3 H292755 3.872 9.874 11.218 1.8983 2.3124 0.6559 60898TIP3 OH292756 10.031 1.262 7.248 -0.3350 0.1030 -0.2729 60898TIP3 H192757 9.937 1.283 7.256 -1.1654 -2.4868 -1.9033 60898TIP3 H292758 10.043 1.185 7.304 0.3372 -0.6952 -1.4713 60899TIP3 OH292759 0.745 2.456 15.258 -0.1084 -0.8190 -0.1705 60899TIP3 H192760 0.789 2.371 15.252 -1.1614 -1.4989 1.1971 60899TIP3 H292761 0.815 2.520 15.242 1.3142 -1.8628 1.4898 60900TIP3 OH292762 1.672 1.979 12.036 -0.1261 0.0464 -0.6552 60900TIP3 H192763 1.740 1.912 12.027 2.2502 2.2647 -0.3610 60900TIP3 H292764 1.607 1.940 12.095 1.9985 -1.3616 0.8867 60901TIP3 OH292765 11.404 10.607 13.995 -0.2154 0.1186 -0.2452 60901TIP3 H192766 11.492 10.643 13.980 -0.0917 0.7579 1.6705 60901TIP3 H292767 11.403 10.585 14.088 -1.8734 -0.5367 -0.3814 60902TIP3 OH292768 1.255 4.973 11.531 0.1139 -0.1407 0.2372 60902TIP3 H192769 1.198 4.992 11.605 1.4312 -1.4521 1.6395 60902TIP3 H292770 1.330 5.032 11.542 -0.6775 1.2734 -1.3639 60903TIP3 OH292771 9.659 3.929 11.705 -0.7523 0.0852 0.6413 60903TIP3 H192772 9.679 3.835 11.709 0.4226 0.3117 0.4858 60903TIP3 H292773 9.664 3.951 11.612 -0.2460 0.4550 0.7512 60904TIP3 OH292774 5.917 8.477 8.695 -0.0129 0.5427 -0.4779 60904TIP3 H192775 5.989 8.446 8.640 -1.1969 -1.8341 -0.7926 60904TIP3 H292776 5.951 8.471 8.784 -0.0935 -1.5690 -0.5440 60905TIP3 OH292777 4.294 11.307 13.514 0.2102 -0.2899 0.3893 60905TIP3 H192778 4.288 11.320 13.609 0.2711 -1.1253 0.5180 60905TIP3 H292779 4.325 11.217 13.504 -0.7147 -0.5402 -0.4371 60906TIP3 OH292780 10.925 2.424 13.141 -0.2844 0.1739 -0.0336 60906TIP3 H192781 10.836 2.392 13.128 -0.7680 0.8373 1.4717 60906TIP3 H292782 10.920 2.518 13.123 0.2955 0.0868 -0.7044 60907TIP3 OH292783 0.554 2.485 12.722 0.1561 0.1391 -0.3008 60907TIP3 H192784 0.502 2.532 12.656 -2.0648 0.3545 1.4835 60907TIP3 H292785 0.499 2.411 12.748 2.2175 -1.6228 -0.6935 60908TIP3 OH292786 3.616 5.227 12.076 0.5362 0.0050 0.5536 60908TIP3 H192787 3.690 5.192 12.126 -0.3395 -1.3866 0.9260 60908TIP3 H292788 3.570 5.284 12.138 0.7418 0.1149 0.6079 60909TIP3 OH292789 11.002 1.259 14.301 -0.2170 0.0662 -0.3593 60909TIP3 H192790 11.024 1.220 14.216 1.0071 -2.4535 0.9934 60909TIP3 H292791 10.906 1.258 14.303 -0.2976 0.9031 -1.9806 60910TIP3 OH292792 2.371 2.339 14.573 0.0303 0.3800 -0.6209 60910TIP3 H192793 2.391 2.253 14.534 -1.7246 0.6121 -2.1657 60910TIP3 H292794 2.394 2.329 14.665 -1.9325 -2.4521 -0.3060 60911TIP3 OH292795 0.433 7.444 12.786 -0.3375 0.5190 0.0148 60911TIP3 H192796 0.507 7.383 12.778 0.4744 1.4420 0.3354 60911TIP3 H292797 0.469 7.519 12.833 -1.6525 0.7132 0.7464 60912TIP3 OH292798 1.640 6.450 14.866 0.9983 -0.2335 -0.0694 60912TIP3 H192799 1.650 6.411 14.953 0.1236 -1.3119 -0.4330 60912TIP3 H292800 1.545 6.463 14.857 1.1748 0.8985 -0.4300 60913TIP3 OH292801 5.342 3.970 8.522 -0.2390 0.0669 0.1550 60913TIP3 H192802 5.415 3.991 8.582 -0.0379 1.2359 -0.4628 60913TIP3 H292803 5.311 4.055 8.493 -0.9966 -0.4703 -0.6312 60914TIP3 OH292804 4.983 10.265 12.362 -0.1943 -0.1191 -0.0962 60914TIP3 H192805 4.945 10.209 12.294 0.0681 -1.3523 0.7409 60914TIP3 H292806 4.975 10.354 12.327 -0.2447 -0.7026 -1.6417 60915TIP3 OH292807 6.945 11.410 12.649 0.2094 -0.0735 -0.0357 60915TIP3 H192808 6.919 11.487 12.598 0.0276 1.4189 2.1757 60915TIP3 H292809 7.032 11.432 12.683 0.2541 -0.9536 0.4483 60916TIP3 OH292810 8.654 6.715 13.635 0.1699 0.0116 -0.3530 60916TIP3 H192811 8.700 6.756 13.562 -1.0392 0.0686 -1.1061 60916TIP3 H292812 8.710 6.732 13.711 1.9474 -0.8828 -1.3948 60917TIP3 OH292813 0.352 0.730 13.129 0.5915 -0.4819 -0.5743 60917TIP3 H192814 0.365 0.666 13.199 0.6299 0.4293 0.2804 60917TIP3 H292815 0.402 0.807 13.158 -1.4512 0.8227 -0.3340 60918TIP3 OH292816 11.515 6.397 8.859 -0.0270 -0.2638 0.3059 60918TIP3 H192817 11.437 6.426 8.813 1.6140 -0.1066 -2.5731 60918TIP3 H292818 11.482 6.365 8.944 -3.3426 -1.3484 -1.2200 60919TIP3 OH292819 4.519 7.028 12.530 -0.4846 0.1957 0.5559 60919TIP3 H192820 4.539 6.941 12.496 -1.5338 0.7046 -1.5297 60919TIP3 H292821 4.463 7.012 12.606 0.6597 -0.9595 1.1794 60920TIP3 OH292822 7.555 5.155 11.116 0.5994 -0.5387 0.0346 60920TIP3 H192823 7.599 5.168 11.200 -1.1374 -1.3713 1.1282 60920TIP3 H292824 7.521 5.242 11.094 0.8674 -0.3592 0.3194 60921TIP3 OH292825 2.298 10.955 10.760 -0.5360 -0.5143 -0.3602 60921TIP3 H192826 2.342 10.934 10.842 0.4467 -1.9429 -1.2075 60921TIP3 H292827 2.235 10.885 10.748 -1.2086 0.0953 -0.4759 60922TIP3 OH292828 8.037 3.432 8.315 0.2051 0.4208 0.0170 60922TIP3 H192829 8.031 3.389 8.230 -0.6624 -0.0163 0.2818 60922TIP3 H292830 7.971 3.501 8.311 1.8832 2.0554 -0.5635 60923TIP3 OH292831 9.058 4.529 10.790 -0.1243 -0.0483 -0.1012 60923TIP3 H192832 9.073 4.512 10.883 -2.0989 -0.1137 0.2366 60923TIP3 H292833 9.138 4.498 10.747 -0.4658 -3.1586 1.2293 60924TIP3 OH292834 5.592 6.595 13.559 0.0646 -0.2228 0.1885 60924TIP3 H192835 5.665 6.534 13.547 0.4495 0.2066 0.3164 60924TIP3 H292836 5.629 6.681 13.539 -0.3070 0.0409 0.6178 60925TIP3 OH292837 8.659 5.891 15.322 0.6877 -0.2412 0.3395 60925TIP3 H192838 8.632 5.956 15.386 -3.0278 1.2972 -2.4071 60925TIP3 H292839 8.712 5.941 15.259 0.4264 -0.5979 -0.1685 60926TIP3 OH292840 7.023 6.690 14.936 0.0800 -0.8142 0.4108 60926TIP3 H192841 7.098 6.644 14.899 1.1849 0.0662 1.4571 60926TIP3 H292842 7.005 6.644 15.018 0.6267 0.0369 1.0254 60927TIP3 OH292843 5.277 4.046 14.900 0.5455 -0.0016 0.2777 60927TIP3 H192844 5.298 3.976 14.962 0.0911 0.6707 1.2161 60927TIP3 H292845 5.358 4.098 14.895 0.5125 0.0743 0.4998 60928TIP3 OH292846 11.267 3.712 9.828 0.1119 0.0175 -0.6296 60928TIP3 H192847 11.323 3.717 9.751 0.2991 -0.8793 -0.5636 60928TIP3 H292848 11.311 3.767 9.894 -0.1194 0.8940 -1.1869 60929TIP3 OH292849 10.006 2.515 9.369 0.2331 -0.8571 -0.3886 60929TIP3 H192850 10.086 2.528 9.319 0.4932 0.6402 0.3507 60929TIP3 H292851 9.951 2.460 9.313 1.1194 -0.5289 -1.6216 60930TIP3 OH292852 9.920 0.778 9.994 -0.2093 0.7360 -0.2500 60930TIP3 H192853 9.856 0.725 10.041 -1.1437 1.2259 -0.9322 60930TIP3 H292854 9.978 0.812 10.062 -0.2967 -0.2180 0.3080 60931TIP3 OH292855 7.054 6.442 14.761 0.7059 -0.6636 -0.6440 60931TIP3 H192856 7.131 6.461 14.814 0.1981 -1.8126 0.5877 60931TIP3 H292857 7.080 6.463 14.671 2.3127 -0.6598 -0.2082 60932TIP3 OH292858 0.016 6.321 14.135 -0.1578 0.4017 -0.5741 60932TIP3 H192859 -0.003 6.305 14.227 -0.9041 -0.4641 -0.8568 60932TIP3 H292860 -0.005 6.238 14.091 2.3075 0.0482 -1.2530 60933TIP3 OH292861 1.864 4.137 10.523 0.1808 0.4655 -0.2719 60933TIP3 H192862 1.810 4.059 10.533 0.3924 0.4996 1.6953 60933TIP3 H292863 1.801 4.208 10.506 -0.0650 -0.0212 -1.4344 60934TIP3 OH292864 2.601 5.019 12.449 0.4394 0.3535 -0.1406 60934TIP3 H192865 2.674 5.064 12.406 -0.1196 -0.5313 -2.1878 60934TIP3 H292866 2.604 4.930 12.413 -0.2947 -0.3750 1.4836 60935TIP3 OH292867 4.329 3.634 14.218 1.0772 0.0433 0.1657 60935TIP3 H192868 4.348 3.726 14.206 0.3835 0.2708 0.7211 60935TIP3 H292869 4.306 3.602 14.131 1.0129 0.4683 0.0264 60936TIP3 OH292870 9.703 10.174 12.456 0.0855 -0.5698 -0.8680 60936TIP3 H192871 9.716 10.155 12.549 -1.9167 0.6021 -0.2985 60936TIP3 H292872 9.698 10.087 12.414 2.4356 -1.1105 -0.1665 60937TIP3 OH292873 4.220 2.992 13.664 -0.2603 -0.0997 -0.1900 60937TIP3 H192874 4.130 2.959 13.661 -0.2819 -0.1837 0.8546 60937TIP3 H292875 4.253 2.964 13.749 0.9799 -0.5945 -0.8106 60938TIP3 OH292876 2.335 6.133 11.575 0.1821 0.1239 0.5112 60938TIP3 H192877 2.335 6.198 11.645 0.6167 -1.1369 1.7065 60938TIP3 H292878 2.426 6.131 11.544 -0.1654 1.2735 -0.7065 60939TIP3 OH292879 0.982 8.121 10.726 0.6208 1.0800 -0.4897 60939TIP3 H192880 0.925 8.160 10.793 1.8261 2.8297 -0.4184 60939TIP3 H292881 1.069 8.157 10.744 1.3337 0.1873 -1.9308 60940TIP3 OH292882 8.810 10.659 10.825 -0.2132 0.5866 0.1449 60940TIP3 H192883 8.887 10.629 10.776 0.4795 0.4728 1.2648 60940TIP3 H292884 8.847 10.703 10.901 -1.2740 0.7093 0.5972 60941TIP3 OH292885 8.151 0.725 12.412 -0.5937 0.0692 -0.4097 60941TIP3 H192886 8.111 0.661 12.471 0.7316 -0.4623 -0.0626 60941TIP3 H292887 8.180 0.796 12.469 -1.5878 0.7718 -0.7345 60942TIP3 OH292888 5.763 10.594 14.562 -0.1836 0.1488 0.3743 60942TIP3 H192889 5.762 10.654 14.636 0.5776 1.1967 -0.4307 60942TIP3 H292890 5.678 10.607 14.519 -0.3682 0.0118 0.7006 60943TIP3 OH292891 3.317 9.893 14.140 -0.1500 0.6168 -0.4966 60943TIP3 H192892 3.225 9.881 14.161 -0.4087 -0.4025 -2.0626 60943TIP3 H292893 3.364 9.854 14.214 -0.9933 -0.3281 -0.4440 60944TIP3 OH292894 3.200 7.888 9.782 0.1881 0.9165 0.0571 60944TIP3 H192895 3.153 7.947 9.724 -0.2540 2.8654 2.2357 60944TIP3 H292896 3.160 7.903 9.868 -0.8429 -3.5361 0.6077 60945TIP3 OH292897 4.268 0.150 13.299 0.2206 0.0937 -0.8696 60945TIP3 H192898 4.315 0.099 13.365 -0.3823 0.9421 0.2363 60945TIP3 H292899 4.333 0.169 13.232 1.2985 0.7221 0.3357 60946TIP3 OH292900 1.492 7.921 9.639 0.3603 -0.2366 0.2193 60946TIP3 H192901 1.466 8.004 9.600 0.5287 0.6504 1.8622 60946TIP3 H292902 1.546 7.878 9.573 0.1629 0.8987 -0.7017 60947TIP3 OH292903 10.231 8.709 12.230 -0.2627 0.2724 -0.0193 60947TIP3 H192904 10.301 8.709 12.295 -0.9947 2.4657 0.8502 60947TIP3 H292905 10.275 8.718 12.146 0.6203 -1.3238 0.2235 60948TIP3 OH292906 1.904 6.638 14.120 -0.4930 -0.3366 -0.0079 60948TIP3 H192907 1.867 6.553 14.144 1.7558 -1.6824 -1.0080 60948TIP3 H292908 1.908 6.637 14.024 -0.0090 0.7055 -0.0123 60949TIP3 OH292909 9.045 2.749 14.021 0.3129 -0.0730 0.3648 60949TIP3 H192910 9.005 2.721 13.939 0.0372 0.2126 0.4015 60949TIP3 H292911 9.070 2.667 14.064 -0.8048 -0.2936 0.6340 60950TIP3 OH292912 11.452 4.886 12.909 -0.1852 -0.0663 -0.1309 60950TIP3 H192913 11.381 4.841 12.954 0.7491 -1.0733 0.3709 60950TIP3 H292914 11.504 4.816 12.870 0.1478 0.6908 -1.1073 60951TIP3 OH292915 4.022 10.781 10.861 0.4270 0.1546 -0.1631 60951TIP3 H192916 4.103 10.822 10.833 0.3794 0.7431 0.5460 60951TIP3 H292917 3.967 10.780 10.783 1.0765 -0.1703 -0.6241 60952TIP3 OH292918 1.343 5.498 14.439 -0.2584 0.1807 -0.3763 60952TIP3 H192919 1.392 5.447 14.504 0.4911 0.8614 -0.3947 60952TIP3 H292920 1.370 5.588 14.454 -1.8546 0.6387 -0.1123 60953TIP3 OH292921 10.544 3.881 13.644 -0.7542 0.1868 -0.5474 60953TIP3 H192922 10.607 3.819 13.682 -0.7420 0.9058 0.6401 60953TIP3 H292923 10.460 3.833 13.646 -0.5511 -0.1772 -0.6173 60954TIP3 OH292924 1.281 2.628 14.941 -0.3120 0.2634 -0.8186 60954TIP3 H192925 1.262 2.718 14.913 -0.5927 -0.1820 -2.1116 60954TIP3 H292926 1.282 2.577 14.860 -0.4959 -0.9689 -0.0696 60955TIP3 OH292927 4.125 2.994 8.219 0.1651 -0.0739 -0.1992 60955TIP3 H192928 4.072 3.070 8.196 0.9548 0.2497 -1.0502 60955TIP3 H292929 4.069 2.940 8.274 -0.3750 1.1698 0.4914 60956TIP3 OH292930 6.338 10.867 9.237 -0.0276 -0.2811 -0.3299 60956TIP3 H192931 6.359 10.920 9.314 -2.2738 -1.3036 1.1084 60956TIP3 H292932 6.284 10.924 9.183 -1.4154 -0.6002 0.6333 60957TIP3 OH292933 1.544 5.863 12.461 -0.1061 -0.2451 0.0990 60957TIP3 H192934 1.607 5.930 12.486 0.2590 -0.4872 -0.1626 60957TIP3 H292935 1.470 5.911 12.424 -0.9832 0.1849 2.2777 60958TIP3 OH292936 3.595 7.037 8.767 0.1779 -0.1826 0.4133 60958TIP3 H192937 3.654 7.110 8.789 -0.2183 0.8415 -1.6072 60958TIP3 H292938 3.519 7.051 8.822 0.5797 0.2748 0.8705 60959TIP3 OH292939 9.350 2.887 13.816 0.2604 0.1068 -0.1349 60959TIP3 H192940 9.379 2.797 13.802 1.1224 -0.2554 3.2470 60959TIP3 H292941 9.255 2.882 13.812 0.2486 -1.1935 0.9716 60960TIP3 OH292942 6.933 5.528 14.966 -0.1764 0.1125 -0.1276 60960TIP3 H192943 6.994 5.576 15.021 -2.4182 1.0881 1.6498 60960TIP3 H292944 6.876 5.482 15.027 -1.3367 -0.6403 -1.7030 60961TIP3 OH292945 5.824 3.760 15.008 -0.1820 0.2438 0.1229 60961TIP3 H192946 5.851 3.796 15.093 -1.9325 2.2891 -0.1165 60961TIP3 H292947 5.834 3.833 14.947 -0.7473 -0.6479 -1.0676 60962TIP3 OH292948 4.426 2.452 13.364 0.4014 0.1973 -0.0002 60962TIP3 H192949 4.473 2.426 13.285 -0.4376 -0.1231 -0.4079 60962TIP3 H292950 4.384 2.535 13.342 -2.4377 -1.3777 -1.0386 60963TIP3 OH292951 2.500 7.505 8.974 0.2496 -0.2572 -0.0652 60963TIP3 H192952 2.433 7.541 8.915 0.8461 0.3258 -0.3923 60963TIP3 H292953 2.507 7.413 8.949 -0.6018 -0.3865 0.1360 60964TIP3 OH292954 7.214 9.835 8.448 0.4308 -0.3876 -0.2546 60964TIP3 H192955 7.182 9.746 8.464 -1.7204 -0.0476 -2.0993 60964TIP3 H292956 7.187 9.884 8.526 -0.1881 -0.9529 -0.0996 60965TIP3 OH292957 2.241 3.343 8.614 0.2759 -0.4867 -0.1277 60965TIP3 H192958 2.282 3.408 8.672 0.7552 -0.9079 0.0151 60965TIP3 H292959 2.228 3.266 8.669 1.2636 -1.0918 -0.7029 60966TIP3 OH292960 4.101 8.417 9.967 0.9294 0.5844 0.1333 60966TIP3 H192961 4.173 8.354 9.970 0.1546 -0.3031 0.3561 60966TIP3 H292962 4.085 8.430 9.873 1.2334 0.6226 0.0844 60967TIP3 OH292963 4.445 4.639 8.310 -0.3503 0.0621 0.4764 60967TIP3 H192964 4.478 4.722 8.343 0.6403 -0.4779 0.8907 60967TIP3 H292965 4.352 4.656 8.291 -0.4227 0.9803 1.5169 60968TIP3 OH292966 4.182 4.843 14.909 0.2132 0.0033 -0.9716 60968TIP3 H192967 4.211 4.897 14.983 -0.1278 -0.7359 -0.2881 60968TIP3 H292968 4.146 4.906 14.847 -0.2167 0.5762 -0.1676 60969TIP3 OH292969 9.435 9.448 14.079 -0.1756 -0.0886 -0.2617 60969TIP3 H192970 9.424 9.355 14.099 -1.1536 0.2253 0.7791 60969TIP3 H292971 9.407 9.456 13.988 2.9719 -1.3078 -1.4711 60970TIP3 OH292972 6.248 6.535 11.193 -0.1024 -0.1793 -0.4024 60970TIP3 H192973 6.179 6.601 11.205 0.3255 0.7208 -2.4951 60970TIP3 H292974 6.329 6.581 11.215 0.1210 -0.2673 -1.0296 60971TIP3 OH292975 0.749 6.842 10.255 0.1100 0.3948 -0.0667 60971TIP3 H192976 0.744 6.838 10.350 0.5030 -0.0307 -0.0604 60971TIP3 H292977 0.661 6.821 10.225 -0.2811 1.5323 0.2196 60972TIP3 OH292978 1.049 1.241 13.594 0.0663 0.8732 0.4343 60972TIP3 H192979 1.121 1.177 13.594 -1.6851 -1.1894 0.6433 60972TIP3 H292980 1.021 1.245 13.503 -1.0589 -0.1730 0.7051 60973TIP3 OH292981 11.452 9.510 11.154 -0.0924 0.1236 -0.7033 60973TIP3 H192982 11.369 9.471 11.179 0.6939 -0.2551 1.5861 60973TIP3 H292983 11.508 9.500 11.232 1.4563 2.1128 -1.4540 60974TIP3 OH292984 6.620 4.791 13.043 -0.0338 -0.1133 0.4722 60974TIP3 H192985 6.524 4.797 13.046 -0.1898 -1.4584 -0.5823 60974TIP3 H292986 6.650 4.874 13.080 -1.5589 -0.4627 2.7318 60975TIP3 OH292987 5.389 0.031 14.049 -0.2601 -0.0133 -0.1003 60975TIP3 H192988 5.482 0.020 14.068 -0.5136 -2.8066 -0.0459 60975TIP3 H292989 5.354 0.078 14.124 1.2117 1.8184 -0.5071 60976TIP3 OH292990 4.488 9.505 13.342 -0.0987 -0.1230 -0.4717 60976TIP3 H192991 4.549 9.482 13.271 -1.4470 -1.0757 -1.3563 60976TIP3 H292992 4.401 9.496 13.303 -0.8443 0.5139 0.9794 60977TIP3 OH292993 10.962 7.466 12.084 -0.4929 -0.3130 0.3730 60977TIP3 H192994 10.925 7.480 12.171 1.9346 -0.9799 1.6221 60977TIP3 H292995 10.927 7.381 12.057 -0.6430 -0.5004 1.1098 60978TIP3 OH292996 5.230 2.045 10.065 0.1827 -0.3261 -0.3985 60978TIP3 H192997 5.155 2.094 10.029 -0.4057 -1.6877 -1.0684 60978TIP3 H292998 5.306 2.094 10.035 -0.3956 2.0752 1.6861 60979TIP3 OH292999 10.605 8.866 8.924 0.4363 0.6350 -0.3937 60979TIP3 H193000 10.649 8.916 8.856 0.2940 0.2095 -0.8003 60979TIP3 H293001 10.670 8.859 8.994 1.0035 0.0683 -0.9656 60980TIP3 OH293002 11.528 0.771 13.862 -0.2912 -0.3100 0.7308 60980TIP3 H193003 11.493 0.826 13.792 -0.2772 -1.2067 0.0015 60980TIP3 H293004 11.605 0.730 13.824 -0.3697 -0.9201 1.2215 60981TIP3 OH293005 3.267 0.079 8.284 -0.4962 0.1213 0.3313 60981TIP3 H193006 3.222 0.137 8.223 0.3709 0.3846 -0.0658 60981TIP3 H293007 3.199 0.019 8.315 -1.1170 0.5207 -0.2495 60982TIP3 OH293008 10.513 8.080 8.111 0.3125 -0.1574 -0.0250 60982TIP3 H193009 10.453 8.081 8.037 -0.2845 2.1718 0.3877 60982TIP3 H293010 10.597 8.053 8.074 -0.4581 -1.1906 -1.0791 60983TIP3 OH293011 9.934 6.469 14.578 0.0283 0.2562 -0.3939 60983TIP3 H193012 9.857 6.469 14.520 0.1541 0.0535 -0.5620 60983TIP3 H293013 9.898 6.447 14.664 -0.3033 1.4748 -0.1950 60984TIP3 OH293014 9.487 7.697 8.303 -0.6954 -0.0826 -0.8462 60984TIP3 H193015 9.494 7.645 8.223 0.2852 1.1100 -1.5686 60984TIP3 H293016 9.404 7.745 8.294 -0.8746 -0.3919 -0.8594 60985TIP3 OH293017 3.386 6.671 13.120 0.0923 0.5299 -0.7802 60985TIP3 H193018 3.355 6.757 13.148 2.1948 1.0918 0.0253 60985TIP3 H293019 3.372 6.614 13.195 1.6475 0.9763 -0.1164 60986TIP3 OH293020 11.434 1.427 8.890 0.0905 -0.1568 -0.2580 60986TIP3 H193021 11.349 1.386 8.871 -0.1378 0.6182 -0.9949 60986TIP3 H293022 11.496 1.354 8.894 -0.8000 -0.8844 1.6024 60987TIP3 OH293023 4.027 7.040 8.818 0.3770 -0.7417 -0.0028 60987TIP3 H193024 4.066 6.982 8.884 2.3032 1.1212 0.6268 60987TIP3 H293025 4.033 7.127 8.858 -0.9562 0.1002 -1.5540 60988TIP3 OH293026 0.424 11.501 9.058 0.2584 0.0182 0.4058 60988TIP3 H193027 0.353 11.513 9.121 -0.2313 -0.5037 -0.0346 60988TIP3 H293028 0.444 11.590 9.029 0.4859 0.2634 1.2839 60989TIP3 OH293029 4.065 11.165 13.999 0.0351 0.3377 -0.0177 60989TIP3 H193030 4.160 11.160 13.994 0.5020 3.7484 2.2094 60989TIP3 H293031 4.040 11.089 14.052 1.7507 0.4596 1.0489 60990TIP3 OH293032 3.296 2.157 10.266 -0.4705 0.7080 -0.4356 60990TIP3 H193033 3.368 2.220 10.271 0.4283 -0.1301 -1.9767 60990TIP3 H293034 3.227 2.196 10.319 0.0701 2.9736 -1.2552 60991TIP3 OH293035 5.679 0.880 11.030 -0.2242 -1.0743 -0.0367 60991TIP3 H193036 5.732 0.840 10.961 -0.0383 -1.0182 0.0734 60991TIP3 H293037 5.598 0.905 10.986 -0.4727 -1.8591 -0.0440 60992TIP3 OH293038 1.673 4.876 8.205 -0.0571 0.0414 0.1554 60992TIP3 H193039 1.660 4.969 8.222 -0.1322 0.1793 -0.6101 60992TIP3 H293040 1.706 4.840 8.287 -0.3967 0.6710 0.5649 60993TIP3 OH293041 4.923 0.239 8.933 1.0144 0.2689 0.8983 60993TIP3 H193042 4.862 0.278 8.995 -0.2453 -1.8208 1.0715 60993TIP3 H293043 4.956 0.161 8.978 1.7673 -0.0921 -0.2300 60994TIP3 OH293044 9.710 3.373 12.781 0.0329 0.5338 -0.2514 60994TIP3 H193045 9.624 3.396 12.817 0.4453 0.8193 0.5537 60994TIP3 H293046 9.773 3.405 12.846 0.7080 -0.7752 -0.2479 60995TIP3 OH293047 0.110 2.041 14.565 -0.5724 -0.1456 0.4594 60995TIP3 H193048 0.169 2.109 14.535 1.5073 -1.8846 0.4013 60995TIP3 H293049 0.111 2.050 14.661 0.4475 -0.6612 0.5078 60996TIP3 OH293050 4.109 11.509 9.141 -0.0512 -0.7987 -0.1225 60996TIP3 H193051 4.026 11.530 9.099 0.1497 -1.9268 -1.1380 60996TIP3 H293052 4.153 11.450 9.080 2.6931 1.8064 -0.8666 60997TIP3 OH293053 6.223 3.712 10.438 0.4243 -0.6287 -0.2248 60997TIP3 H193054 6.180 3.667 10.365 -0.0242 -0.3528 -0.1398 60997TIP3 H293055 6.287 3.769 10.396 -0.6416 0.4124 -0.5033 60998TIP3 OH293056 5.486 8.207 12.447 0.1165 -0.3460 -0.3110 60998TIP3 H193057 5.490 8.303 12.442 0.9923 -0.3626 -0.0713 60998TIP3 H293058 5.472 8.189 12.539 -0.7377 -0.4388 -0.4529 60999TIP3 OH293059 3.555 9.414 14.198 0.4887 -0.0121 0.0554 60999TIP3 H193060 3.470 9.447 14.227 1.3320 2.6357 -0.2314 60999TIP3 H293061 3.555 9.322 14.224 -1.9682 0.2132 1.1310 61000TIP3 OH293062 6.746 2.688 10.676 -0.4072 0.2259 0.5887 61000TIP3 H193063 6.734 2.758 10.740 0.1557 0.0392 0.9051 61000TIP3 H293064 6.819 2.717 10.621 -0.3469 0.0160 0.5539 61001TIP3 OH293065 1.523 5.618 9.990 -0.2241 0.4357 -0.3079 61001TIP3 H193066 1.439 5.595 9.950 -1.6031 2.1635 1.3495 61001TIP3 H293067 1.535 5.710 9.967 0.1356 0.7902 1.1897 61002TIP3 OH293068 3.074 3.926 15.320 -0.2406 0.4025 0.4370 61002TIP3 H193069 3.003 3.938 15.257 2.2459 -0.2586 -2.7745 61002TIP3 H293070 3.083 3.831 15.328 1.3610 0.4152 -0.6891 61003TIP3 OH293071 2.547 3.709 8.282 -0.3720 0.1771 -0.2579 61003TIP3 H193072 2.464 3.752 8.262 -0.7395 -0.1069 0.6099 61003TIP3 H293073 2.574 3.748 8.366 0.4926 0.4401 -0.6461 61004TIP3 OH293074 5.137 4.883 14.874 0.4761 -0.3312 0.0458 61004TIP3 H193075 5.079 4.942 14.826 -1.0819 -1.2556 0.7245 61004TIP3 H293076 5.221 4.929 14.877 -0.6416 1.8001 0.4911 61005TIP3 OH293077 4.561 3.972 11.945 -0.1412 0.1260 0.2310 61005TIP3 H193078 4.590 3.915 11.874 -1.6352 -0.7475 0.2759 61005TIP3 H293079 4.547 4.057 11.903 -2.2840 -0.6902 -0.8903 61006TIP3 OH293080 9.712 10.213 13.606 -0.3885 0.0407 -0.6594 61006TIP3 H193081 9.736 10.161 13.529 -2.6645 -2.0197 -0.1178 61006TIP3 H293082 9.719 10.151 13.679 -1.6277 0.9494 0.2660 61007TIP3 OH293083 10.458 9.962 14.004 -0.0822 0.1551 0.8519 61007TIP3 H193084 10.540 9.937 14.045 -0.1169 -0.2426 0.6799 61007TIP3 H293085 10.477 10.045 13.959 0.3091 -0.0998 0.5440 61008TIP3 OH293086 11.447 10.954 13.020 -0.1026 -0.4147 0.2778 61008TIP3 H193087 11.472 10.984 13.108 -2.9727 -0.9594 1.3852 61008TIP3 H293088 11.407 11.031 12.980 0.4467 -0.4063 -0.2734 61009TIP3 OH293089 3.449 2.307 10.750 -0.3364 -0.1455 -0.3598 61009TIP3 H193090 3.493 2.348 10.676 0.3662 1.3548 0.8357 61009TIP3 H293091 3.357 2.330 10.739 -0.3549 -0.5961 -1.1715 61010TIP3 OH293092 6.355 1.342 11.741 0.2516 -0.6341 -0.0194 61010TIP3 H193093 6.284 1.395 11.703 0.6527 -0.6299 -0.7957 61010TIP3 H293094 6.371 1.274 11.676 0.7824 -0.7879 0.2686 61011TIP3 OH293095 8.908 6.927 10.912 0.6851 -0.5816 -0.3773 61011TIP3 H193096 8.850 6.868 10.863 -2.5788 1.5344 0.6533 61011TIP3 H293097 8.878 6.920 11.002 -0.0022 2.6825 -0.2333 61012TIP3 OH293098 6.642 10.433 7.603 -0.5831 0.4744 0.3197 61012TIP3 H193099 6.737 10.435 7.603 -0.5562 -0.3883 0.1796 61012TIP3 H293100 6.617 10.439 7.695 -0.3643 0.0350 0.4117 61013TIP3 OH293101 7.894 4.151 10.561 -0.8674 0.1891 -0.0164 61013TIP3 H193102 7.800 4.168 10.551 -0.7878 0.9707 0.4735 61013TIP3 H293103 7.912 4.171 10.653 -0.7238 -2.5629 0.6610 61014TIP3 OH293104 3.857 3.675 10.788 -0.0620 -1.1377 0.5892 61014TIP3 H193105 3.767 3.696 10.813 -0.3313 -2.3326 0.6788 61014TIP3 H293106 3.862 3.700 10.696 -0.2266 -0.2940 0.8018 61015TIP3 OH293107 5.416 6.262 10.330 0.1106 0.1712 -0.4742 61015TIP3 H193108 5.354 6.335 10.319 -0.4999 -0.3746 -0.7473 61015TIP3 H293109 5.473 6.290 10.401 -1.5052 -0.0111 0.9661 61016TIP3 OH293110 8.730 1.971 7.911 -0.4816 -0.1361 0.0050 61016TIP3 H193111 8.724 1.990 7.818 -1.5854 -0.0747 0.0735 61016TIP3 H293112 8.660 2.023 7.951 1.6223 1.9749 1.2380 61017TIP3 OH293113 0.875 3.354 12.340 0.0811 0.6249 -0.0269 61017TIP3 H193114 0.810 3.286 12.357 0.7910 -0.1229 -0.2143 61017TIP3 H293115 0.882 3.402 12.422 -0.2006 0.2656 0.2074 61018TIP3 OH293116 0.246 0.477 7.742 0.2279 0.3432 -0.1480 61018TIP3 H193117 0.320 0.537 7.734 1.3652 -0.7751 1.4382 61018TIP3 H293118 0.275 0.398 7.695 -0.8859 0.6488 -1.4256 61019TIP3 OH293119 9.762 7.202 9.220 0.5686 -0.2700 -0.2559 61019TIP3 H193120 9.810 7.174 9.298 2.0085 -1.8615 -1.6284 61019TIP3 H293121 9.671 7.208 9.249 0.7833 -2.5147 1.1717 61020TIP3 OH293122 7.792 4.252 9.876 0.2476 0.3010 -0.9015 61020TIP3 H193123 7.698 4.258 9.896 -0.0484 2.9956 -2.5304 61020TIP3 H293124 7.807 4.158 9.863 -1.8565 -0.3749 0.8050 61021TIP3 OH293125 0.319 0.416 13.867 -0.3768 -0.1929 -0.2070 61021TIP3 H193126 0.279 0.448 13.786 -0.5302 -0.3538 -0.1932 61021TIP3 H293127 0.299 0.322 13.869 -1.9818 0.1369 0.9521 61022TIP3 OH293128 3.028 5.822 13.661 -0.4150 0.1605 0.3765 61022TIP3 H193129 2.949 5.864 13.626 0.3430 0.3695 -1.1387 61022TIP3 H293130 3.083 5.894 13.691 -1.5607 -0.0405 3.3176 61023TIP3 OH293131 3.239 4.441 13.575 -0.0799 -0.1059 -0.0459 61023TIP3 H193132 3.186 4.496 13.517 0.5611 1.8936 1.1658 61023TIP3 H293133 3.232 4.353 13.538 0.5667 1.1060 -3.3222 61024TIP3 OH293134 1.357 5.005 10.624 0.1135 -0.1767 0.0050 61024TIP3 H193135 1.364 5.036 10.715 1.2962 -0.5319 0.0472 61024TIP3 H293136 1.390 5.078 10.572 -0.1867 -0.1290 -0.1224 61025TIP3 OH293137 3.764 0.783 11.957 0.2544 0.8648 -0.3797 61025TIP3 H193138 3.751 0.693 11.987 1.0302 0.6278 -0.7517 61025TIP3 H293139 3.826 0.821 12.019 -0.3423 1.2591 -0.0150 61026TIP3 OH293140 0.552 2.938 9.091 -0.8210 0.0573 -0.7622 61026TIP3 H193141 0.471 2.986 9.076 -2.8446 -2.3888 1.3770 61026TIP3 H293142 0.545 2.905 9.180 1.5498 -2.0277 -1.2256 61027TIP3 OH293143 8.887 8.748 13.660 0.1102 0.5264 0.3072 61027TIP3 H193144 8.944 8.674 13.641 0.0703 0.4736 0.3894 61027TIP3 H293145 8.912 8.776 13.748 0.6564 1.1013 -0.0191 61028TIP3 OH293146 6.627 3.314 14.555 0.2988 0.6491 -0.6393 61028TIP3 H193147 6.565 3.288 14.624 -0.6524 0.5489 -1.5041 61028TIP3 H293148 6.634 3.409 14.565 -0.6992 0.7789 -1.0914 61029TIP3 OH293149 2.187 6.985 14.911 0.0208 -1.1124 0.0394 61029TIP3 H193150 2.193 6.963 15.004 1.5129 0.2795 0.3164 61029TIP3 H293151 2.258 7.047 14.896 -1.7047 0.6540 -1.4617 61030TIP3 OH293152 1.403 7.660 8.035 -0.3082 -0.5644 0.2731 61030TIP3 H193153 1.349 7.682 7.958 -1.3555 -0.7275 0.9357 61030TIP3 H293154 1.489 7.696 8.015 -0.6320 -0.3787 -0.8695 61031TIP3 OH293155 5.700 3.877 9.952 0.5442 0.0445 -0.5948 61031TIP3 H193156 5.620 3.889 10.003 0.1585 -0.4319 -1.0856 61031TIP3 H293157 5.670 3.851 9.865 1.2233 0.0833 -0.8473 61032TIP3 OH293158 6.613 5.355 13.452 -0.1645 -0.1599 0.3016 61032TIP3 H193159 6.570 5.368 13.537 -0.6952 1.3136 -0.1453 61032TIP3 H293160 6.540 5.344 13.391 0.1708 -0.0609 -0.1178 61033TIP3 OH293161 0.440 7.766 14.329 -0.1679 0.2655 -0.1317 61033TIP3 H193162 0.412 7.675 14.339 2.6053 -0.6848 -0.0509 61033TIP3 H293163 0.401 7.812 14.403 -0.2028 -1.2496 0.8326 61034TIP3 OH293164 6.828 5.705 12.762 0.3565 -0.1411 0.2052 61034TIP3 H193165 6.822 5.653 12.842 -1.2290 -0.6367 -0.2066 61034TIP3 H293166 6.755 5.766 12.768 -0.1243 -0.5644 -1.1192 61035TIP3 OH293167 2.444 4.427 13.514 -0.2055 0.8676 0.0975 61035TIP3 H193168 2.441 4.409 13.420 2.3703 1.0778 -0.0747 61035TIP3 H293169 2.492 4.353 13.551 0.2100 1.5941 1.0306 61036TIP3 OH293170 5.530 1.438 14.194 -0.2611 -0.7338 0.1386 61036TIP3 H193171 5.595 1.501 14.225 -0.4566 -0.1760 -0.5415 61036TIP3 H293172 5.534 1.366 14.256 0.8129 -0.5835 0.2621 61037TIP3 OH293173 10.538 10.055 8.474 -0.1852 -0.4656 0.2472 61037TIP3 H193174 10.458 10.002 8.472 0.8126 -2.0266 0.3335 61037TIP3 H293175 10.535 10.106 8.393 -0.7710 -1.2498 -0.2386 61038TIP3 OH293176 2.743 9.899 12.442 0.2258 0.2082 1.0140 61038TIP3 H193177 2.694 9.895 12.524 -1.4209 -1.3502 0.0288 61038TIP3 H293178 2.789 9.815 12.437 -0.6652 -0.2380 -0.1953 61039TIP3 OH293179 5.087 3.402 10.340 0.2278 -0.0334 0.2131 61039TIP3 H193180 5.015 3.368 10.288 -1.7452 1.0936 2.0543 61039TIP3 H293181 5.145 3.326 10.352 -1.1831 -1.2629 -0.4244 61040TIP3 OH293182 9.935 3.902 13.491 -0.3286 0.5860 0.0016 61040TIP3 H193183 9.858 3.959 13.483 -0.9020 -0.2120 -0.1884 61040TIP3 H293184 9.920 3.853 13.572 -0.5948 -0.4257 -0.6543 61041TIP3 OH293185 2.861 3.172 14.531 -0.2440 -0.7355 -0.4428 61041TIP3 H193186 2.813 3.251 14.554 -0.0229 -0.7826 0.1884 61041TIP3 H293187 2.802 3.123 14.474 0.3422 0.8017 -2.4886 61042TIP3 OH293188 7.835 11.224 10.107 -0.1681 0.3171 0.3710 61042TIP3 H193189 7.770 11.276 10.060 0.3214 0.4206 -0.2044 61042TIP3 H293190 7.852 11.273 10.187 1.8171 2.1889 -1.0795 61043TIP3 OH293191 11.240 7.304 11.659 -0.9225 -0.2028 0.2751 61043TIP3 H193192 11.206 7.348 11.736 -0.2312 -0.5366 0.7777 61043TIP3 H293193 11.301 7.367 11.620 -0.6310 -0.3586 0.4775 61044TIP3 OH293194 2.447 6.108 10.739 0.1189 -0.3337 0.1612 61044TIP3 H193195 2.514 6.117 10.672 -0.1708 -1.3038 -0.2834 61044TIP3 H293196 2.497 6.104 10.821 0.4754 0.8009 0.0174 61045TIP3 OH293197 8.861 0.477 8.532 -0.1732 0.5028 -0.0472 61045TIP3 H193198 8.769 0.452 8.542 -0.2830 1.5537 2.1745 61045TIP3 H293199 8.905 0.440 8.609 1.0311 1.0284 -0.4499 61046TIP3 OH293200 3.158 5.888 14.440 -0.2592 0.2171 -0.1308 61046TIP3 H193201 3.075 5.911 14.482 -0.9273 -0.3262 -1.1323 61046TIP3 H293202 3.133 5.854 14.354 1.0490 0.7662 -0.7468 61047TIP3 OH293203 1.514 2.576 13.605 -0.1187 0.0158 0.1727 61047TIP3 H193204 1.531 2.671 13.601 -0.2644 0.0573 0.5125 61047TIP3 H293205 1.547 2.543 13.522 0.7558 0.2394 0.4194 61048TIP3 OH293206 3.267 4.247 13.286 0.5130 -0.6373 -0.3796 61048TIP3 H193207 3.288 4.165 13.241 -1.3562 -0.7336 -1.1644 61048TIP3 H293208 3.295 4.233 13.376 -1.4291 -2.8974 -0.0285 61049TIP3 OH293209 3.310 3.779 13.271 0.4714 -0.0092 -0.2784 61049TIP3 H193210 3.317 3.787 13.366 2.6595 0.8654 -0.4649 61049TIP3 H293211 3.268 3.694 13.258 -0.4667 0.1258 1.4521 61050TIP3 OH293212 6.874 0.282 13.726 -0.7392 0.6263 0.1281 61050TIP3 H193213 6.813 0.216 13.757 -0.9181 0.2718 -0.9384 61050TIP3 H293214 6.950 0.232 13.696 -0.4093 0.9858 0.3481 61051TIP3 OH293215 8.103 8.133 8.347 0.3662 -0.7449 -0.1263 61051TIP3 H193216 8.130 8.222 8.371 0.8476 -0.9533 0.0986 61051TIP3 H293217 8.037 8.110 8.413 -1.3807 0.2607 -1.4304 61052TIP3 OH293218 6.069 2.417 12.606 -0.0159 0.0523 0.0975 61052TIP3 H193219 6.067 2.335 12.557 -2.1233 -0.5512 1.0743 61052TIP3 H293220 5.995 2.467 12.572 -1.2341 -0.1860 2.2628 61053TIP3 OH293221 2.292 4.829 13.866 0.1296 0.0217 0.3478 61053TIP3 H193222 2.252 4.754 13.823 -0.4143 -0.2337 1.2789 61053TIP3 H293223 2.336 4.876 13.795 2.1514 -2.1949 -0.0111 61054TIP3 OH293224 8.079 0.093 13.317 -0.3769 0.5369 -0.1363 61054TIP3 H193225 8.080 0.124 13.227 -0.4318 -0.4332 -0.4885 61054TIP3 H293226 8.154 0.136 13.358 -0.2710 0.8815 -0.6816 61055TIP3 OH293227 5.045 7.696 11.345 -0.1470 -0.1878 -0.2581 61055TIP3 H193228 4.967 7.686 11.400 -0.4897 1.2812 -0.4351 61055TIP3 H293229 5.060 7.790 11.340 0.4077 -0.3172 -1.9464 61056TIP3 OH293230 7.337 8.341 14.552 -0.1471 -0.1063 -0.0630 61056TIP3 H193231 7.396 8.315 14.481 0.0244 -0.9250 0.3624 61056TIP3 H293232 7.274 8.400 14.510 1.3637 1.3422 -0.3785 61057TIP3 OH293233 7.205 1.248 8.229 0.0926 0.0825 -0.0943 61057TIP3 H193234 7.280 1.282 8.179 0.1279 0.8390 0.4492 61057TIP3 H293235 7.222 1.275 8.319 0.6137 -2.2525 0.5813 61058TIP3 OH293236 4.480 7.247 15.905 -0.2927 0.2249 -0.2168 61058TIP3 H193237 4.522 7.162 15.912 -0.6395 0.0478 -0.2949 61058TIP3 H293238 4.387 7.228 15.906 -0.4012 0.7052 1.2688 61059TIP3 OH293239 0.472 8.128 14.275 -0.1324 -0.3522 0.0894 61059TIP3 H193240 0.387 8.122 14.232 -0.0188 4.5984 -1.4488 61059TIP3 H293241 0.451 8.155 14.365 -0.1853 -0.8044 0.2152 61060TIP3 OH293242 3.859 3.852 13.415 0.1136 -0.1567 -0.5657 61060TIP3 H193243 3.809 3.931 13.395 -0.1077 -0.2535 -0.4027 61060TIP3 H293244 3.950 3.877 13.402 0.2660 0.9360 2.0159 61061TIP3 OH293245 6.566 10.413 9.490 -0.0095 -0.1104 -0.1170 61061TIP3 H193246 6.638 10.466 9.523 -0.9421 2.1736 -1.5288 61061TIP3 H293247 6.488 10.453 9.529 -0.7052 -0.8200 -0.7608 61062TIP3 OH293248 0.104 8.443 10.440 0.0785 -0.0591 0.2697 61062TIP3 H193249 0.064 8.529 10.426 -1.3338 -0.8595 -0.8472 61062TIP3 H293250 0.154 8.427 10.360 1.2881 0.1863 0.9502 61063TIP3 OH293251 11.503 1.306 9.791 0.3799 0.0827 -0.1006 61063TIP3 H193252 11.501 1.353 9.875 -1.4256 -1.4008 0.7609 61063TIP3 H293253 11.578 1.247 9.798 -0.7147 -1.2335 1.2379 61064TIP3 OH293254 4.518 5.638 12.913 0.2485 0.9491 0.1821 61064TIP3 H193255 4.553 5.726 12.901 -0.4835 1.1460 -0.5811 61064TIP3 H293256 4.429 5.642 12.878 0.5347 -0.3423 -0.7789 61065TIP3 OH293257 7.595 5.992 12.653 -0.3690 0.0137 0.0771 61065TIP3 H193258 7.519 5.965 12.704 0.8307 -2.4115 0.7667 61065TIP3 H293259 7.655 6.030 12.717 0.1071 -0.6784 0.0586 61066TIP3 OH293260 9.057 11.510 12.713 -0.4638 -0.2425 -0.3245 61066TIP3 H193261 9.035 11.576 12.780 0.4015 -0.4348 0.1665 61066TIP3 H293262 8.984 11.513 12.651 0.4335 2.5817 -1.4007 61067TIP3 OH293263 0.355 7.401 12.356 -0.8097 -0.8155 -0.3384 61067TIP3 H193264 0.400 7.482 12.382 1.2699 -1.9658 -0.1425 61067TIP3 H293265 0.324 7.418 12.267 1.1933 -0.3859 -1.0011 61068TIP3 OH293266 2.305 7.890 12.711 -0.4770 -0.1639 -0.5464 61068TIP3 H193267 2.323 7.971 12.663 -0.2747 -0.4563 -0.9569 61068TIP3 H293268 2.217 7.904 12.747 -0.6991 -0.0197 -1.1424 61069TIP3 OH293269 1.873 8.401 10.061 0.6643 -0.3954 -0.1154 61069TIP3 H193270 1.857 8.315 10.024 -1.9543 1.1599 -3.0753 61069TIP3 H293271 1.964 8.421 10.039 0.4720 -1.3316 -1.8664 61070TIP3 OH293272 0.818 1.650 11.736 -0.5395 -0.7542 0.1573 61070TIP3 H193273 0.785 1.582 11.795 -1.7242 -0.5737 -0.2664 61070TIP3 H293274 0.746 1.713 11.728 0.3989 0.3566 0.2277 61071TIP3 OH293275 2.108 4.377 9.075 0.0062 0.2817 -0.4832 61071TIP3 H193276 2.178 4.319 9.046 -0.9613 -0.5832 -1.1756 61071TIP3 H293277 2.076 4.338 9.156 -1.0444 -0.5442 -1.2593 61072TIP3 OH293278 2.597 2.482 8.732 0.0002 0.7153 0.9117 61072TIP3 H193279 2.526 2.510 8.674 0.3999 -1.5791 -0.8061 61072TIP3 H293280 2.662 2.552 8.725 -0.3146 0.8811 -0.8067 61073TIP3 OH293281 1.140 0.658 9.290 -0.4053 -0.4454 -0.7599 61073TIP3 H193282 1.175 0.730 9.237 -1.1522 -0.0927 -0.7848 61073TIP3 H293283 1.050 0.684 9.309 0.7401 1.1476 3.6100 61074TIP3 OH293284 7.965 8.065 13.937 0.3907 -0.2207 -0.2328 61074TIP3 H193285 7.976 8.035 14.027 3.0545 -0.5580 -0.6091 61074TIP3 H293286 7.979 7.987 13.884 -1.3804 -0.0807 -1.0037 61075TIP3 OH293287 4.706 7.650 10.866 -0.1863 0.7936 -0.0466 61075TIP3 H193288 4.653 7.729 10.874 -0.0536 0.8306 0.5233 61075TIP3 H293289 4.795 7.681 10.856 -0.0682 0.7118 0.7296 61076TIP3 OH293290 3.361 0.729 12.526 0.0309 0.1559 -0.4283 61076TIP3 H193291 3.384 0.810 12.571 0.3336 -1.3174 2.2828 61076TIP3 H293292 3.283 0.697 12.572 0.2581 -1.3682 -1.0447 61077TIP3 OH293293 0.224 8.389 8.554 0.0424 -0.1011 0.1469 61077TIP3 H193294 0.261 8.420 8.472 -1.1641 -1.2423 -0.8737 61077TIP3 H293295 0.299 8.375 8.611 0.8212 1.7831 -0.3434 61078TIP3 OH293296 7.316 8.204 14.808 -0.0320 0.6270 0.0409 61078TIP3 H193297 7.293 8.204 14.716 -0.4976 -0.1886 0.1484 61078TIP3 H293298 7.392 8.146 14.814 -2.2224 -2.4496 0.6447 61079TIP3 OH293299 4.593 0.762 13.968 0.3414 0.0859 -0.2014 61079TIP3 H193300 4.635 0.765 13.882 0.6001 0.2263 -0.0708 61079TIP3 H293301 4.659 0.725 14.026 -0.0363 -0.5646 -0.1779 61080TIP3 OH293302 1.681 11.502 12.640 0.1461 -0.1935 0.0249 61080TIP3 H193303 1.763 11.479 12.597 0.7681 -1.2101 1.6490 61080TIP3 H293304 1.704 11.573 12.699 0.0420 -0.9112 0.9646 61081TIP3 OH293305 4.256 3.054 15.109 -0.4099 0.4782 -0.0976 61081TIP3 H193306 4.334 3.072 15.161 0.3272 3.0372 -1.8808 61081TIP3 H293307 4.242 2.960 15.117 1.6891 0.2547 1.8321 61082TIP3 OH293308 9.692 4.475 13.436 -0.0019 -0.2545 0.5321 61082TIP3 H193309 9.650 4.561 13.433 0.7514 0.0942 -0.5002 61082TIP3 H293310 9.713 4.462 13.529 -1.3271 0.0644 0.8975 61083TIP3 OH293311 0.552 6.384 11.110 -0.0107 -0.3986 -0.6890 61083TIP3 H193312 0.486 6.449 11.134 0.0080 -0.3288 -0.8253 61083TIP3 H293313 0.630 6.411 11.158 0.0066 -0.2999 -0.7706 61084TIP3 OH293314 9.830 5.602 13.387 -0.0759 -0.0021 0.1113 61084TIP3 H193315 9.782 5.527 13.352 0.0804 0.7413 -1.8251 61084TIP3 H293316 9.763 5.660 13.422 -0.3751 -0.1146 -0.2741 61085TIP3 OH293317 4.283 3.124 8.753 -0.0799 0.1494 0.2948 61085TIP3 H193318 4.205 3.127 8.809 -0.5643 2.0069 -0.4107 61085TIP3 H293319 4.249 3.119 8.664 0.5833 1.2862 -0.0402 61086TIP3 OH293320 4.888 3.573 12.606 -0.0774 -0.6078 0.7625 61086TIP3 H193321 4.827 3.631 12.563 2.4747 1.6407 -0.0806 61086TIP3 H293322 4.900 3.610 12.694 0.6610 -0.5347 0.6406 61087TIP3 OH293323 1.414 1.183 10.313 -0.1035 -0.3653 -0.5344 61087TIP3 H193324 1.482 1.212 10.252 0.3519 -2.7584 -1.2690 61087TIP3 H293325 1.454 1.193 10.400 0.9249 -1.0574 -0.9157 61088TIP3 OH293326 0.169 9.940 7.984 -0.1536 -0.1646 -0.1868 61088TIP3 H193327 0.120 9.980 8.055 -1.1147 -1.2158 -0.2203 61088TIP3 H293328 0.213 9.865 8.024 0.7476 0.2776 -0.3367 61089TIP3 OH293329 8.172 6.402 12.458 0.2708 -0.2374 -0.4194 61089TIP3 H193330 8.200 6.455 12.532 -2.2258 -0.6787 0.9569 61089TIP3 H293331 8.171 6.462 12.384 -0.2113 1.0495 0.6015 61090TIP3 OH293332 1.272 2.593 10.684 0.1530 -0.2770 0.0261 61090TIP3 H193333 1.282 2.544 10.765 -0.6566 -1.2551 -0.4488 61090TIP3 H293334 1.361 2.620 10.662 0.4259 -0.3030 1.0469 61091TIP3 OH293335 11.360 0.415 9.615 -0.4823 -0.1012 -0.7010 61091TIP3 H193336 11.356 0.509 9.629 0.1684 -0.4474 2.6181 61091TIP3 H293337 11.453 0.397 9.601 -0.2685 -0.4326 0.9413 61092TIP3 OH293338 8.736 0.225 8.945 -0.0777 0.4026 -0.1416 61092TIP3 H193339 8.688 0.210 9.026 -1.0069 -0.1149 -0.7612 61092TIP3 H293340 8.676 0.277 8.891 -1.0872 -2.3617 -1.9059 61093TIP3 OH293341 7.865 5.055 12.017 0.2073 -0.0784 -0.4494 61093TIP3 H193342 7.814 5.038 12.097 0.8231 1.5657 0.3375 61093TIP3 H293343 7.802 5.042 11.946 -1.9832 3.4691 0.5264 61094TIP3 OH293344 3.955 10.985 14.898 -0.1401 -0.6793 -0.2841 61094TIP3 H193345 3.940 10.913 14.837 -2.1201 -0.0143 -0.6452 61094TIP3 H293346 4.027 10.955 14.953 0.5349 -2.0112 -1.8145 61095TIP3 OH293347 5.592 8.976 11.464 -0.9419 0.1764 -0.3828 61095TIP3 H193348 5.662 9.018 11.413 0.4887 -0.7756 0.7054 61095TIP3 H293349 5.582 9.031 11.541 0.3495 -0.9339 0.6354 61096TIP3 OH293350 5.257 9.482 12.609 -0.1421 -0.1541 0.4594 61096TIP3 H193351 5.190 9.548 12.627 1.3897 2.4810 -2.6020 61096TIP3 H293352 5.336 9.515 12.651 0.4453 -0.5026 -0.3511 61097TIP3 OH293353 2.615 0.315 14.565 0.4177 -0.4923 -0.4308 61097TIP3 H193354 2.595 0.405 14.538 1.2193 -0.2557 -0.2792 61097TIP3 H293355 2.659 0.277 14.489 -2.7333 -1.8389 -1.7528 61098TIP3 OH293356 4.334 1.059 11.984 -0.8281 -0.5366 -0.1143 61098TIP3 H193357 4.398 1.000 11.944 -0.7881 0.0551 -0.9542 61098TIP3 H293358 4.272 1.078 11.913 -0.1180 1.4490 -0.2485 61099TIP3 OH293359 0.067 9.026 12.772 0.7018 0.6160 0.1467 61099TIP3 H193360 0.130 8.973 12.821 -1.5943 -0.3638 2.2473 61099TIP3 H293361 0.023 8.964 12.714 1.3957 1.2479 -1.1074 61100TIP3 OH293362 1.276 2.269 14.736 -0.1878 1.1007 0.1540 61100TIP3 H193363 1.236 2.228 14.813 -0.6705 -1.4234 -1.2991 61100TIP3 H293364 1.205 2.320 14.697 -1.5934 -1.6482 -1.2361 61101TIP3 OH293365 4.842 0.651 15.110 -0.3323 -0.0749 -0.2803 61101TIP3 H193366 4.928 0.692 15.106 -0.4048 0.0415 -0.6571 61101TIP3 H293367 4.787 0.717 15.153 -0.3832 0.1099 -0.6280 61102TIP3 OH293368 5.006 0.594 12.778 -0.3754 0.5107 -0.2647 61102TIP3 H193369 5.049 0.566 12.696 -0.5397 -0.9346 0.1067 61102TIP3 H293370 4.980 0.684 12.762 1.8836 1.1146 -0.8808 61103TIP3 OH293371 1.985 4.699 12.696 0.4112 0.2000 0.6305 61103TIP3 H193372 2.001 4.679 12.789 -1.2051 0.1004 0.9223 61103TIP3 H293373 1.913 4.762 12.697 -0.2174 -0.4577 -0.5782 61104TIP3 OH293374 4.172 7.098 9.128 0.6550 0.1478 -0.2614 61104TIP3 H193375 4.097 7.155 9.141 0.8464 0.4458 -0.4449 61104TIP3 H293376 4.138 7.010 9.142 0.5354 0.3504 0.8067 61105TIP3 OH293377 5.868 8.583 11.999 -0.2628 -0.1934 -0.2839 61105TIP3 H193378 5.914 8.635 12.065 -2.1977 1.6941 -0.2875 61105TIP3 H293379 5.902 8.615 11.915 0.4898 -0.8775 -0.2376 61106TIP3 OH293380 5.750 5.913 10.100 0.0083 -0.3441 -0.0905 61106TIP3 H193381 5.779 5.997 10.066 1.4054 -1.4020 -1.6790 61106TIP3 H293382 5.681 5.885 10.040 -0.9635 -0.0318 0.8561 61107TIP3 OH293383 5.283 10.691 12.945 0.1167 -0.4744 -0.1065 61107TIP3 H193384 5.236 10.739 13.013 -1.3380 -1.3611 -0.4432 61107TIP3 H293385 5.367 10.668 12.985 -0.6523 -0.8627 1.3615 61108TIP3 OH293386 2.359 7.171 14.801 0.1203 0.3376 -0.3200 61108TIP3 H193387 2.327 7.230 14.733 0.5860 0.0892 -0.7571 61108TIP3 H293388 2.444 7.141 14.769 -0.9197 -2.0979 -1.0261 61109TIP3 OH293389 0.801 11.552 11.810 0.1510 -0.0920 0.1189 61109TIP3 H193390 0.829 11.611 11.880 0.2900 1.2108 -0.9954 61109TIP3 H293391 0.882 11.520 11.771 0.2571 2.6457 -2.2449 61110TIP3 OH293392 6.879 8.127 9.462 0.2040 0.1184 -1.0826 61110TIP3 H193393 6.793 8.133 9.505 0.1691 -0.4893 -1.0587 61110TIP3 H293394 6.891 8.213 9.420 0.1581 0.6537 -0.0211 61111TIP3 OH293395 4.025 3.400 13.473 0.3172 0.1205 0.0910 61111TIP3 H193396 4.012 3.494 13.487 1.7750 0.4722 -0.7809 61111TIP3 H293397 4.114 3.383 13.505 0.2714 -0.8549 -0.2738 61112TIP3 OH293398 3.112 6.300 12.808 -0.2079 -0.1801 0.0019 61112TIP3 H193399 3.059 6.379 12.797 0.5016 0.5353 1.4417 61112TIP3 H293400 3.126 6.293 12.902 0.5344 -1.5016 -0.1812 61113TIP3 OH293401 5.840 8.329 13.382 0.4180 -0.8421 -0.4135 61113TIP3 H193402 5.765 8.279 13.349 1.2028 -2.0240 -0.4426 61113TIP3 H293403 5.816 8.421 13.364 -0.9204 -1.1997 -0.6129 61114TIP3 OH293404 6.058 8.630 9.150 -0.6681 0.6765 0.4713 61114TIP3 H193405 6.040 8.721 9.124 0.0955 0.4599 -0.9259 61114TIP3 H293406 6.011 8.577 9.085 1.1812 0.0998 -0.4546 61115TIP3 OH293407 8.955 9.944 10.944 0.1905 -0.2581 -0.3050 61115TIP3 H193408 9.023 9.999 10.981 -0.8334 1.0014 -0.2114 61115TIP3 H293409 8.873 9.988 10.968 -0.6579 -1.7017 -0.4370 61116TIP3 OH293410 10.777 5.675 11.872 -0.4012 0.1106 0.2548 61116TIP3 H193411 10.815 5.762 11.885 -2.0026 1.1689 -1.5328 61116TIP3 H293412 10.726 5.659 11.951 1.3884 -0.0688 1.4127 61117TIP3 OH293413 10.153 9.510 13.325 0.0032 0.7347 0.1246 61117TIP3 H193414 10.195 9.596 13.333 2.1623 -0.3532 1.3967 61117TIP3 H293415 10.140 9.481 13.415 1.1328 -1.0869 -0.2558 61118TIP3 OH293416 7.658 4.836 10.091 0.5430 0.2262 -0.8239 61118TIP3 H193417 7.669 4.789 10.009 1.9944 0.8596 -1.0256 61118TIP3 H293418 7.630 4.769 10.154 -0.2013 -0.3321 -1.7310 61119TIP3 OH293419 3.779 5.499 10.800 -0.9038 0.2530 0.4881 61119TIP3 H193420 3.753 5.420 10.752 -0.9409 0.6554 -0.1574 61119TIP3 H293421 3.701 5.523 10.851 -0.4426 -0.9548 1.8517 61120TIP3 OH293422 6.970 7.943 10.150 0.0247 -0.5085 -0.2693 61120TIP3 H193423 6.930 7.893 10.079 0.8779 0.0764 -1.1855 61120TIP3 H293424 7.046 7.985 10.110 -1.1066 2.1947 0.2356 61121TIP3 OH293425 2.397 6.798 8.582 -0.3320 0.0525 0.1948 61121TIP3 H193426 2.427 6.737 8.515 1.0694 0.3037 0.5539 61121TIP3 H293427 2.477 6.826 8.626 -1.2215 -0.1133 1.9984 61122TIP3 OH293428 8.946 6.213 9.340 0.6247 -0.3410 -0.0623 61122TIP3 H193429 8.854 6.215 9.366 0.3872 0.3553 -0.9234 61122TIP3 H293430 8.956 6.128 9.296 0.0870 0.0487 -0.9847 61123TIP3 OH293431 10.568 1.621 14.273 0.3126 0.1367 -0.7764 61123TIP3 H193432 10.477 1.592 14.266 0.7214 -1.2030 -0.9183 61123TIP3 H293433 10.595 1.593 14.360 0.4843 0.8752 -0.5884 61124TIP3 OH293434 9.898 1.134 7.981 -0.0960 -0.5753 0.0587 61124TIP3 H193435 9.935 1.117 8.068 1.0925 -2.2235 -0.6906 61124TIP3 H293436 9.918 1.054 7.931 1.3557 1.1866 -2.4079 61125TIP3 OH293437 1.855 5.093 9.896 -0.4058 -0.0957 -0.1753 61125TIP3 H193438 1.950 5.080 9.901 -0.4339 -0.1705 0.2094 61125TIP3 H293439 1.821 5.007 9.869 -0.1796 0.5440 -2.6464 61126TIP3 OH293440 3.285 10.346 14.258 0.3834 -0.0873 -0.4045 61126TIP3 H193441 3.370 10.348 14.301 -0.5765 -1.9188 1.7500 61126TIP3 H293442 3.306 10.340 14.164 2.5569 1.6097 -0.1154 61127TIP3 OH293443 5.346 6.563 10.111 -0.1391 0.2033 -0.3050 61127TIP3 H193444 5.275 6.624 10.089 -0.5377 -0.5243 -1.0839 61127TIP3 H293445 5.315 6.515 10.187 -0.2298 0.3020 -0.2813 61128TIP3 OH293446 10.566 5.874 12.984 0.0704 0.4864 0.0455 61128TIP3 H193447 10.570 5.783 13.015 1.1703 0.3398 -0.4525 61128TIP3 H293448 10.658 5.902 12.981 -0.2990 1.8937 0.9629 61129TIP3 OH293449 1.596 11.260 11.071 0.0664 -0.6256 -0.2815 61129TIP3 H193450 1.679 11.220 11.095 0.1763 -0.5603 -0.5547 61129TIP3 H293451 1.535 11.187 11.064 0.1841 -0.7068 -0.4348 61130TIP3 OH293452 2.156 7.187 12.083 0.6967 0.0014 0.2977 61130TIP3 H193453 2.243 7.180 12.044 0.8059 -0.6040 0.6327 61130TIP3 H293454 2.169 7.236 12.165 1.2868 -2.6838 1.9369 61131TIP3 OH293455 9.720 0.115 11.013 -0.2606 -0.1573 -0.0626 61131TIP3 H193456 9.634 0.079 10.991 0.2713 -1.1556 -0.5225 61131TIP3 H293457 9.777 0.039 11.022 0.6455 0.5133 -0.0204 61132TIP3 OH293458 10.784 3.284 12.790 0.1882 0.2465 -0.6590 61132TIP3 H193459 10.879 3.282 12.774 0.2838 -1.5603 -0.1011 61132TIP3 H293460 10.767 3.205 12.841 -1.6692 0.4065 -0.9689 61133TIP3 OH293461 3.846 1.009 12.151 0.6194 -0.3633 0.1584 61133TIP3 H193462 3.830 0.921 12.184 0.3087 -0.8148 -1.1505 61133TIP3 H293463 3.773 1.061 12.185 -0.3002 -1.0571 -0.6939 61134TIP3 OH293464 1.579 1.828 13.103 0.3094 0.0771 0.7220 61134TIP3 H193465 1.630 1.764 13.152 0.5022 0.2661 0.7712 61134TIP3 H293466 1.638 1.858 13.033 0.3693 0.4986 0.9456 61135TIP3 OH293467 1.774 4.222 14.791 -0.0153 0.3225 -0.3470 61135TIP3 H193468 1.762 4.137 14.749 -2.6528 1.1905 -1.6259 61135TIP3 H293469 1.765 4.204 14.884 1.1152 -0.9848 -0.4507 61136TIP3 OH293470 2.131 1.778 9.077 -0.1310 -0.7160 0.2559 61136TIP3 H193471 2.199 1.712 9.068 0.7940 0.3101 -0.5991 61136TIP3 H293472 2.127 1.821 8.991 -0.0572 0.9261 1.0257 61137TIP3 OH293473 9.786 4.257 11.097 -0.3161 -0.0406 -0.2483 61137TIP3 H193474 9.868 4.290 11.061 -1.7580 1.6994 -2.2080 61137TIP3 H293475 9.810 4.176 11.141 2.4557 0.4959 -0.5847 61138TIP3 OH293476 10.243 10.272 13.693 -0.1924 -0.6745 -0.8171 61138TIP3 H193477 10.155 10.311 13.694 0.6026 1.2586 0.4330 61138TIP3 H293478 10.244 10.218 13.614 -1.6585 1.2814 -2.2993 61139TIP3 OH293479 5.818 2.289 14.522 0.1936 0.1562 -0.0788 61139TIP3 H193480 5.843 2.259 14.435 0.9372 1.2409 -0.2616 61139TIP3 H293481 5.741 2.236 14.544 0.2471 -0.4332 -1.2076 61140TIP3 OH293482 5.541 2.677 13.056 0.7423 0.5728 0.0131 61140TIP3 H193483 5.479 2.669 13.128 0.5405 1.6808 -0.0241 61140TIP3 H293484 5.568 2.769 13.057 1.4866 0.3793 -0.7119 61141TIP3 OH293485 7.197 0.898 14.458 0.3067 0.7450 -0.3610 61141TIP3 H193486 7.262 0.892 14.528 1.0768 0.5395 -1.0753 61141TIP3 H293487 7.248 0.896 14.378 -0.5924 0.5672 -0.9442 61142TIP3 OH293488 0.128 6.773 9.968 0.6547 0.5446 -0.3386 61142TIP3 H193489 0.059 6.778 9.902 0.4751 0.0933 -0.1962 61142TIP3 H293490 0.205 6.809 9.925 1.1521 -1.8279 -1.6459 61143TIP3 OH293491 7.344 9.874 13.092 -0.0364 0.2770 0.4936 61143TIP3 H193492 7.299 9.958 13.080 -1.3486 -0.5492 -0.6090 61143TIP3 H293493 7.398 9.888 13.170 -2.5025 1.2359 2.1892 61144TIP3 OH293494 7.764 5.761 12.622 0.2655 -0.3112 -0.5424 61144TIP3 H193495 7.697 5.826 12.643 0.4189 -0.6095 0.9944 61144TIP3 H293496 7.738 5.683 12.671 1.4319 -0.6055 -0.3531 61145TIP3 OH293497 5.204 0.938 10.428 -0.4941 0.0192 0.2935 61145TIP3 H193498 5.141 1.009 10.411 -0.7677 -0.2962 -0.0290 61145TIP3 H293499 5.272 0.950 10.361 -1.3302 -0.9375 -0.7741 61146TIP3 OH293500 10.399 3.479 11.541 0.2294 -0.1117 -0.1107 61146TIP3 H193501 10.311 3.481 11.579 -0.0932 -2.0140 -0.6668 61146TIP3 H293502 10.384 3.471 11.447 0.9890 -0.1081 -0.2329 61147TIP3 OH293503 2.955 2.202 10.206 -0.4664 0.0649 0.0465 61147TIP3 H193504 2.973 2.290 10.172 1.2865 -0.4486 -0.4695 61147TIP3 H293505 2.956 2.147 10.128 -3.1679 -0.2517 0.1455 61148TIP3 OH293506 8.826 5.660 15.342 -0.2067 0.4419 0.3565 61148TIP3 H193507 8.775 5.601 15.287 -0.2333 0.0409 0.8041 61148TIP3 H293508 8.772 5.739 15.349 -0.9518 -0.1247 1.1429 61149TIP3 OH293509 1.167 9.685 12.265 -0.0235 -0.5674 -0.4989 61149TIP3 H193510 1.189 9.595 12.241 -0.3792 -1.0779 0.9806 61149TIP3 H293511 1.251 9.724 12.290 -0.1363 -1.1811 0.9488 61150TIP3 OH293512 9.977 3.905 14.427 0.3438 -0.3044 -0.1733 61150TIP3 H193513 10.051 3.944 14.380 -0.1939 -0.2534 -0.9900 61150TIP3 H293514 9.918 3.875 14.358 -1.3547 1.4608 0.4225 61151TIP3 OH293515 3.080 2.404 13.906 0.4043 -0.3144 -0.3887 61151TIP3 H193516 3.105 2.489 13.941 3.1664 -0.9829 -0.5052 61151TIP3 H293517 3.040 2.358 13.980 0.2823 0.5246 0.0733 61152TIP3 OH293518 10.210 7.437 14.123 0.4251 -0.3502 0.0520 61152TIP3 H193519 10.229 7.420 14.030 0.1218 -2.3024 0.2932 61152TIP3 H293520 10.216 7.351 14.164 0.5915 0.4947 1.8714 61153TIP3 OH293521 8.192 10.212 10.114 -0.8296 0.2907 -0.3053 61153TIP3 H193522 8.261 10.276 10.097 -0.0575 -0.7622 -1.2738 61153TIP3 H293523 8.149 10.243 10.193 0.5885 1.1133 0.1627 61154TIP3 OH293524 9.552 1.895 13.513 0.0336 -0.1461 0.1104 61154TIP3 H193525 9.644 1.894 13.539 0.0142 -0.3770 0.1764 61154TIP3 H293526 9.510 1.831 13.570 -0.5792 1.4421 1.4969 61155TIP3 OH293527 7.479 5.461 8.758 0.2223 -0.1790 0.1346 61155TIP3 H193528 7.419 5.404 8.710 0.6973 0.2679 -1.0221 61155TIP3 H293529 7.459 5.549 8.728 -0.3585 0.2775 1.7511 61156TIP3 OH293530 3.996 1.913 9.642 0.1015 -0.2356 0.4505 61156TIP3 H193531 3.955 1.835 9.606 -0.5744 -0.5601 1.8563 61156TIP3 H293532 3.970 1.914 9.734 1.2246 0.9100 0.7890 61157TIP3 OH293533 0.715 10.855 7.833 -0.0439 0.4625 -0.2383 61157TIP3 H193534 0.646 10.856 7.899 0.5492 -0.6046 0.4218 61157TIP3 H293535 0.750 10.944 7.834 0.6888 0.1969 1.6947 61158TIP3 OH293536 9.786 6.075 14.329 -0.0460 0.2594 -0.2534 61158TIP3 H193537 9.803 5.981 14.337 -0.6143 0.1019 -0.7900 61158TIP3 H293538 9.869 6.112 14.298 0.0422 -0.1345 -0.4937 61159TIP3 OH293539 3.751 8.304 8.297 -1.1378 -0.0482 0.4628 61159TIP3 H193540 3.823 8.278 8.355 -0.9837 -0.0991 0.2533 61159TIP3 H293541 3.744 8.399 8.309 -0.0893 0.1931 -0.5513 61160TIP3 OH293542 1.747 8.888 13.772 0.2499 -0.1432 0.1099 61160TIP3 H193543 1.695 8.893 13.692 0.8074 -3.7943 -0.6801 61160TIP3 H293544 1.684 8.893 13.843 -0.4418 1.4703 -0.5914 61161TIP3 OH293545 2.671 11.471 12.847 0.2180 0.2683 0.5267 61161TIP3 H193546 2.678 11.485 12.942 0.4995 0.0328 0.5406 61161TIP3 H293547 2.635 11.383 12.839 -0.3791 0.5169 0.4198 61162TIP3 OH293548 1.256 1.861 14.286 0.3051 0.6893 -0.4658 61162TIP3 H193549 1.170 1.839 14.321 0.6979 -0.0980 0.0559 61162TIP3 H293550 1.243 1.867 14.191 -0.5295 1.6390 -0.3033 61163TIP3 OH293551 4.123 6.188 12.286 0.5185 0.0833 -0.4576 61163TIP3 H193552 4.086 6.274 12.270 -0.3082 -0.3907 -1.2155 61163TIP3 H293553 4.063 6.147 12.349 1.1802 0.2301 0.2855 61164TIP3 OH293554 4.894 7.849 10.794 -0.0007 0.4675 -0.1653 61164TIP3 H193555 4.925 7.887 10.876 -1.2204 2.6893 -0.6680 61164TIP3 H293556 4.958 7.780 10.775 2.3018 2.1788 0.8682 61165TIP3 OH293557 9.352 5.765 10.930 -0.0437 -0.2005 0.4138 61165TIP3 H193558 9.392 5.848 10.905 -1.5810 0.5726 0.3989 61165TIP3 H293559 9.425 5.710 10.957 1.2247 0.4444 -1.5132 61166TIP3 OH293560 2.964 0.059 9.605 -0.3021 0.0045 -0.0741 61166TIP3 H193561 2.950 0.151 9.628 0.3275 0.3460 -1.0009 61166TIP3 H293562 3.027 0.027 9.670 -0.5760 0.2024 0.2924 61167TIP3 OH293563 9.822 1.500 11.004 0.5466 -0.1936 0.0191 61167TIP3 H193564 9.824 1.564 11.075 1.1887 -0.1844 -0.0016 61167TIP3 H293565 9.745 1.446 11.023 1.3125 -0.8926 1.3552 61168TIP3 OH293566 6.320 1.028 11.394 0.2153 0.0790 -0.0831 61168TIP3 H193567 6.322 1.072 11.478 -2.8025 0.3515 -0.0628 61168TIP3 H293568 6.230 0.998 11.384 0.7502 -0.9647 -2.7076 61169TIP3 OH293569 1.529 5.109 13.174 0.3303 -0.1351 -0.2311 61169TIP3 H193570 1.607 5.164 13.171 -0.9502 1.7222 -1.2025 61169TIP3 H293571 1.550 5.034 13.118 1.9536 -0.4866 0.7910 61170TIP3 OH293572 9.678 4.962 9.687 0.1727 1.0870 0.6433 61170TIP3 H193573 9.621 4.945 9.612 -0.7701 2.3520 1.0170 61170TIP3 H293574 9.625 5.018 9.744 1.1063 0.6882 1.9416 61171TIP3 OH293575 4.874 1.392 13.857 0.5370 0.3438 0.1005 61171TIP3 H193576 4.887 1.339 13.935 -1.6432 -0.1246 0.2007 61171TIP3 H293577 4.856 1.328 13.788 -1.3881 0.8582 0.0670 61172TIP3 OH293578 5.778 6.921 13.904 -0.6039 0.0937 -0.0157 61172TIP3 H193579 5.730 7.001 13.884 -0.5219 0.1614 0.0542 61172TIP3 H293580 5.852 6.922 13.842 -1.0643 -0.3529 -0.5833 61173TIP3 OH293581 0.116 5.066 10.802 0.4539 -0.0018 0.2780 61173TIP3 H193582 0.040 5.085 10.747 -0.9063 -0.0157 2.0962 61173TIP3 H293583 0.109 4.972 10.820 2.0141 -0.4410 -1.0771 61174TIP3 OH293584 11.387 6.591 12.977 0.2318 0.1020 0.2192 61174TIP3 H193585 11.412 6.576 13.068 0.4168 -0.7100 0.0364 61174TIP3 H293586 11.407 6.684 12.963 2.3000 -0.2546 0.3762 61175TIP3 OH293587 0.351 4.571 10.213 0.3363 -0.1655 0.0850 61175TIP3 H193588 0.439 4.604 10.190 1.2807 -3.0014 -0.7398 61175TIP3 H293589 0.320 4.531 10.132 -1.1567 -0.4423 0.7815 61176TIP3 OH293590 10.806 6.795 13.608 0.4954 0.1840 -0.3018 61176TIP3 H193591 10.814 6.887 13.631 0.5814 -0.0644 0.7283 61176TIP3 H293592 10.712 6.777 13.609 0.5182 0.0655 0.3632 61177TIP3 OH293593 5.494 3.462 14.541 -0.2314 0.2215 -0.4847 61177TIP3 H193594 5.421 3.402 14.552 -0.8888 0.9138 -0.8969 61177TIP3 H293595 5.560 3.432 14.603 -0.5278 -0.9261 -0.7025 61178TIP3 OH293596 2.028 4.713 11.878 -0.3217 -0.3593 0.0380 61178TIP3 H193597 2.045 4.689 11.969 -0.3068 -1.7382 -0.3104 61178TIP3 H293598 2.105 4.683 11.830 -0.6190 -0.2311 -0.5295 61179TIP3 OH293599 1.602 1.255 13.103 -0.7427 -0.4127 -0.0447 61179TIP3 H193600 1.643 1.340 13.090 -0.2596 -0.5993 0.2333 61179TIP3 H293601 1.515 1.264 13.063 -0.2124 -0.2044 -1.1849 61180TIP3 OH293602 10.357 2.418 13.906 0.9615 -0.2462 0.2948 61180TIP3 H193603 10.431 2.361 13.884 0.5290 -1.1766 1.1727 61180TIP3 H293604 10.284 2.357 13.918 0.3523 0.5578 0.7010 61181TIP3 OH293605 10.791 10.139 8.295 -0.4768 -0.0151 0.6441 61181TIP3 H193606 10.699 10.168 8.298 -0.4210 0.0691 1.8197 61181TIP3 H293607 10.787 10.045 8.313 -0.2987 0.0640 1.0978 61182TIP3 OH293608 6.844 10.307 14.517 -0.4034 -0.1786 0.3363 61182TIP3 H193609 6.764 10.338 14.560 -0.9638 0.5518 -1.1706 61182TIP3 H293610 6.825 10.216 14.495 -1.8156 0.6108 -2.1077 61183TIP3 OH293611 4.397 0.325 12.359 -0.6811 0.1301 -0.2712 61183TIP3 H193612 4.460 0.265 12.320 -1.4674 -1.1297 0.3468 61183TIP3 H293613 4.451 0.390 12.404 0.1973 -1.3255 0.8616 61184TIP3 OH293614 2.417 7.194 12.022 0.1177 0.1612 0.6217 61184TIP3 H193615 2.448 7.180 11.932 -0.3890 1.1524 0.2885 61184TIP3 H293616 2.460 7.275 12.049 1.6552 -1.0325 1.9156 61185TIP3 OH293617 6.780 4.869 12.726 0.3550 -0.0078 -0.5225 61185TIP3 H193618 6.823 4.785 12.742 0.7148 0.2539 -0.0899 61185TIP3 H293619 6.752 4.864 12.634 -2.1552 -1.7247 0.2426 61186TIP3 OH293620 4.409 9.109 12.838 -0.8185 -0.3565 0.0190 61186TIP3 H193621 4.334 9.134 12.893 -1.1575 -1.1574 -0.0611 61186TIP3 H293622 4.384 9.137 12.750 -0.5270 0.4003 0.1690 61187TIP3 OH293623 4.745 3.407 11.267 -0.0671 -0.1616 -0.1671 61187TIP3 H193624 4.701 3.427 11.184 -0.0423 1.5054 0.1935 61187TIP3 H293625 4.836 3.432 11.253 0.0828 -0.5354 0.1352 61188TIP3 OH293626 11.173 4.080 11.672 -0.1042 -0.5646 0.0051 61188TIP3 H193627 11.101 4.122 11.720 -1.5104 -1.0883 -1.5562 61188TIP3 H293628 11.179 4.130 11.591 2.7662 0.8164 0.9254 61189TIP3 OH293629 9.521 4.577 7.811 0.3923 -0.3480 0.0737 61189TIP3 H193630 9.597 4.612 7.766 0.4301 -2.8669 -2.0658 61189TIP3 H293631 9.449 4.636 7.789 0.6683 -0.8564 -2.4468 61190TIP3 OH293632 4.905 10.271 13.184 0.2333 0.4262 0.0942 61190TIP3 H193633 4.858 10.352 13.206 0.4342 0.7479 -0.6500 61190TIP3 H293634 4.991 10.300 13.156 -0.3441 0.1463 -2.1604 61191TIP3 OH293635 8.586 11.046 7.592 -0.6058 0.4753 -0.0480 61191TIP3 H193636 8.495 11.050 7.562 -1.2029 -0.8630 1.4224 61191TIP3 H293637 8.603 11.133 7.628 -1.6311 0.4672 0.5057 61192TIP3 OH293638 11.337 7.457 13.063 -0.2519 0.2327 0.3972 61192TIP3 H193639 11.419 7.440 13.108 -0.3673 -0.9907 0.1867 61192TIP3 H293640 11.290 7.374 13.066 0.2827 -0.3598 -3.0666 61193TIP3 OH293641 4.038 9.350 14.330 -0.1177 0.7685 -0.1842 61193TIP3 H193642 3.967 9.293 14.359 0.0335 1.3926 1.4701 61193TIP3 H293643 4.117 9.295 14.335 -0.2720 0.4874 -0.7142 61194TIP3 OH293644 1.235 9.255 13.857 0.6912 -0.2333 0.6122 61194TIP3 H193645 1.187 9.174 13.838 -0.1325 0.5171 -0.6936 61194TIP3 H293646 1.324 9.238 13.827 0.6098 -0.7804 0.6750 61195TIP3 OH293647 6.173 3.648 8.720 0.0049 -0.3246 -0.2496 61195TIP3 H193648 6.118 3.710 8.673 0.9398 1.3064 0.6960 61195TIP3 H293649 6.233 3.612 8.654 -0.1785 0.2140 -0.7073 61196TIP3 OH293650 8.230 3.426 8.508 0.2152 -0.3384 -0.2053 61196TIP3 H193651 8.173 3.414 8.432 2.3715 1.8161 -2.3549 61196TIP3 H293652 8.310 3.377 8.487 0.5095 -0.4830 1.1348 61197TIP3 OH293653 10.757 8.996 8.719 -0.3696 0.2980 -0.1883 61197TIP3 H193654 10.779 9.089 8.728 -1.2928 0.4542 0.5207 61197TIP3 H293655 10.691 8.994 8.650 -1.5337 0.3702 0.8878 61198TIP3 OH293656 4.401 10.262 7.903 -0.1289 -0.3417 0.7482 61198TIP3 H193657 4.323 10.227 7.859 0.0266 -0.5047 0.6041 61198TIP3 H293658 4.371 10.281 7.992 0.0729 -1.9573 1.1992 61199TIP3 OH293659 10.994 3.397 10.544 -0.3114 0.0778 1.0137 61199TIP3 H193660 10.949 3.330 10.492 1.0146 -0.1291 0.0815 61199TIP3 H293661 10.968 3.378 10.634 1.2093 -2.7439 1.0003 61200TIP3 OH293662 2.458 2.433 12.743 0.1774 -0.2588 -0.7595 61200TIP3 H193663 2.446 2.456 12.650 -3.4874 2.3970 0.1217 61200TIP3 H293664 2.401 2.358 12.757 -1.4198 0.9749 -0.2551 61201TIP3 OH293665 3.020 3.500 14.647 0.1212 -0.4502 -0.2596 61201TIP3 H193666 2.947 3.444 14.621 1.1644 -1.1629 -1.9068 61201TIP3 H293667 3.072 3.445 14.706 0.1033 -0.5081 -0.2970 61202TIP3 OH293668 8.207 10.129 12.298 -0.7738 -0.4061 -0.2862 61202TIP3 H193669 8.293 10.089 12.288 -1.5786 -1.9455 -1.5511 61202TIP3 H293670 8.148 10.056 12.314 -1.5980 0.7798 3.1566 61203TIP3 OH293671 7.992 10.029 13.280 -0.1576 -0.3502 -0.0903 61203TIP3 H193672 7.966 10.043 13.190 -0.6348 -0.6439 0.0030 61203TIP3 H293673 7.911 10.031 13.330 -0.1128 -2.0396 0.1123 61204TIP3 OH293674 11.223 4.705 14.464 0.6266 -0.8223 0.1521 61204TIP3 H193675 11.200 4.652 14.387 2.1525 -2.2004 0.5637 61204TIP3 H293676 11.211 4.645 14.538 -0.2998 0.3218 0.9527 61205TIP3 OH293677 8.635 1.375 13.839 0.8497 0.0716 0.1155 61205TIP3 H193678 8.666 1.442 13.778 1.9453 -1.0205 -0.6007 61205TIP3 H293679 8.715 1.343 13.881 0.6958 -2.2339 -1.1331 61206TIP3 OH293680 8.283 5.346 12.206 0.0150 0.2067 0.1952 61206TIP3 H193681 8.221 5.274 12.200 0.7197 -0.3273 -0.9141 61206TIP3 H293682 8.340 5.323 12.279 1.1380 -1.1280 -1.0315 61207TIP3 OH293683 8.613 4.639 12.028 0.1565 -0.3005 0.1946 61207TIP3 H193684 8.675 4.697 12.073 -0.6015 -0.2607 1.2289 61207TIP3 H293685 8.537 4.695 12.010 -0.6020 -0.9538 1.2412 61208TIP3 OH293686 3.406 8.154 10.864 -0.6406 0.1896 -0.4904 61208TIP3 H193687 3.332 8.114 10.909 0.5644 -0.6937 0.8007 61208TIP3 H293688 3.367 8.216 10.802 -2.4409 -0.5537 -0.1356 61209TIP3 OH293689 2.672 7.966 10.798 0.0749 -0.5861 0.2876 61209TIP3 H193690 2.721 8.039 10.761 -0.7358 -0.2611 -0.1670 61209TIP3 H293691 2.733 7.924 10.859 1.4062 -1.0585 -1.3006 61210TIP3 OH293692 11.497 6.040 12.462 0.5471 -0.1542 -0.3132 61210TIP3 H193693 11.490 6.101 12.389 1.7614 -1.3974 -1.5347 61210TIP3 H293694 11.552 6.084 12.526 0.0866 0.6567 -0.4649 61211TIP3 OH293695 2.101 8.698 11.142 0.4487 0.4902 0.0493 61211TIP3 H193696 2.038 8.739 11.083 -0.8416 -1.9285 -0.3835 61211TIP3 H293697 2.047 8.653 11.207 1.7259 -0.8009 0.2703 61212TIP3 OH293698 5.377 3.886 15.112 -0.4657 0.0621 0.2049 61212TIP3 H193699 5.467 3.883 15.081 -1.1188 1.2144 -2.0616 61212TIP3 H293700 5.373 3.965 15.167 0.4646 -1.4360 2.5532 61213TIP3 OH293701 4.599 2.038 7.935 -0.7829 0.1295 -0.0994 61213TIP3 H193702 4.672 2.035 7.873 0.2537 1.6916 0.9655 61213TIP3 H293703 4.544 1.964 7.911 -0.4902 0.7254 -2.9434 61214TIP3 OH293704 4.373 11.490 11.580 -0.2076 0.1722 -0.1130 61214TIP3 H193705 4.286 11.511 11.545 -0.0325 0.5668 -0.3257 61214TIP3 H293706 4.406 11.573 11.614 -0.2707 -0.1569 0.7699 61215TIP3 OH293707 4.078 10.030 10.688 -0.2542 -0.0287 0.6144 61215TIP3 H193708 4.025 9.983 10.624 -0.6256 1.3762 -0.1552 61215TIP3 H293709 4.164 10.036 10.648 -0.2820 0.1728 0.5813 61216TIP3 OH293710 1.114 7.052 9.020 -0.0637 -0.3356 0.7525 61216TIP3 H193711 1.128 6.984 9.086 -0.3748 -0.5246 0.6284 61216TIP3 H293712 1.058 7.116 9.064 2.3798 1.2204 1.7825 61217TIP3 OH293713 2.470 11.285 11.183 0.1637 0.3325 0.1412 61217TIP3 H193714 2.517 11.205 11.157 0.5564 0.5563 0.1479 61217TIP3 H293715 2.539 11.344 11.213 -0.0951 0.7767 -0.1242 61218TIP3 OH293716 3.308 3.860 13.557 0.4239 -0.4258 -0.2772 61218TIP3 H193717 3.402 3.874 13.547 0.4025 0.5693 0.7354 61218TIP3 H293718 3.295 3.849 13.651 -0.4907 -0.3850 -0.3935 61219TIP3 OH293719 1.990 1.719 10.932 0.0766 -0.3349 -0.0774 61219TIP3 H193720 2.041 1.652 10.976 -1.1855 -1.4742 -0.2581 61219TIP3 H293721 1.927 1.749 10.998 -0.0062 -0.0309 -0.2905 61220TIP3 OH293722 2.578 6.260 8.978 -0.2123 -0.0873 -0.3152 61220TIP3 H193723 2.592 6.295 8.890 0.3349 0.7205 0.0831 61220TIP3 H293724 2.609 6.329 9.036 -1.8844 -0.0154 0.5444 61221TIP3 OH293725 2.853 4.231 13.934 -0.2563 -0.0716 0.5325 61221TIP3 H193726 2.922 4.280 13.888 -0.7119 -0.4779 -0.6213 61221TIP3 H293727 2.772 4.274 13.909 -0.5696 -0.7188 0.4138 61222TIP3 OH293728 3.743 6.125 13.890 -0.5944 0.3506 -0.4363 61222TIP3 H193729 3.667 6.181 13.871 -2.6282 -1.1630 2.4420 61222TIP3 H293730 3.714 6.069 13.963 3.3153 -0.3227 0.8444 61223TIP3 OH293731 3.592 10.785 7.701 0.1901 -0.5543 0.0286 61223TIP3 H193732 3.663 10.730 7.667 -1.3781 -2.6231 -0.1287 61223TIP3 H293733 3.544 10.728 7.761 -1.9459 0.3907 -0.6768 61224TIP3 OH293734 5.343 5.987 15.630 -0.3349 -0.0086 0.3117 61224TIP3 H193735 5.409 5.980 15.561 0.7207 -2.5678 1.4574 61224TIP3 H293736 5.366 5.919 15.692 -2.7945 0.4836 1.8988 61225TIP3 OH293737 7.562 4.275 14.783 0.0538 0.6888 -0.4267 61225TIP3 H193738 7.502 4.315 14.720 -1.1591 -2.2380 -1.2701 61225TIP3 H293739 7.521 4.192 14.806 1.6402 0.5810 2.4697 61226TIP3 OH293740 9.237 2.274 12.065 -0.4851 0.2807 0.2083 61226TIP3 H193741 9.279 2.300 11.983 -1.7431 -0.1774 -0.6128 61226TIP3 H293742 9.308 2.235 12.117 0.2795 0.3455 -0.7567 61227TIP3 OH293743 9.230 8.248 11.775 -0.5249 -0.5802 0.0661 61227TIP3 H193744 9.199 8.322 11.723 4.0861 1.0138 -0.8511 61227TIP3 H293745 9.260 8.287 11.857 -1.2717 -2.0197 1.0522 61228TIP3 OH293746 6.739 1.298 14.098 0.4569 -0.0648 0.3258 61228TIP3 H193747 6.645 1.304 14.118 0.3574 1.7421 -0.4848 61228TIP3 H293748 6.778 1.373 14.142 1.5262 -0.7801 0.6164 61229TIP3 OH293749 0.319 8.980 8.974 -0.5258 0.2954 0.2376 61229TIP3 H193750 0.276 9.059 8.941 0.2104 0.5069 -0.2543 61229TIP3 H293751 0.411 9.004 8.981 -0.3853 -0.3392 0.6667 61230TIP3 OH293752 7.448 7.870 14.564 0.0441 0.2174 -0.1854 61230TIP3 H193753 7.410 7.855 14.477 -2.7352 0.0377 0.9785 61230TIP3 H293754 7.483 7.785 14.591 -0.1393 0.0003 -0.6293 61231TIP3 OH293755 0.450 4.633 9.462 0.7516 -0.6731 -0.1913 61231TIP3 H193756 0.517 4.570 9.489 1.7522 0.9189 1.2877 61231TIP3 H293757 0.501 4.706 9.426 -0.3820 -0.7937 -2.1471 61232TIP3 OH293758 0.982 1.261 8.898 -0.2113 0.5826 -0.3623 61232TIP3 H193759 0.965 1.212 8.979 -1.0945 1.6804 0.1367 61232TIP3 H293760 1.049 1.324 8.922 0.3664 0.1470 -0.8047 61233TIP3 OH293761 4.364 1.687 8.736 0.1299 -0.3738 0.1422 61233TIP3 H193762 4.405 1.770 8.762 -1.9982 0.3334 1.5259 61233TIP3 H293763 4.400 1.623 8.798 1.4184 -0.4476 -0.6295 61234TIP3 OH293764 4.817 3.224 8.456 0.1314 0.5656 0.7947 61234TIP3 H193765 4.801 3.268 8.373 1.6202 -0.3205 -0.0037 61234TIP3 H293766 4.746 3.160 8.464 -0.1314 0.7960 0.3048 61235TIP3 OH293767 10.951 9.140 11.026 -0.3139 -0.4126 0.3722 61235TIP3 H193768 11.039 9.167 11.002 0.0956 -0.5275 1.6682 61235TIP3 H293769 10.962 9.050 11.057 -1.0588 -0.7912 -0.4314 61236TIP3 OH293770 2.186 3.778 9.154 -0.0580 -0.8047 -0.4407 61236TIP3 H193771 2.149 3.865 9.147 -0.4434 -0.8022 1.1922 61236TIP3 H293772 2.241 3.768 9.076 0.5241 1.1489 -0.3154 61237TIP3 OH293773 8.206 1.087 11.283 0.4086 0.2237 0.1436 61237TIP3 H193774 8.205 1.050 11.371 -0.2186 -0.0886 0.0045 61237TIP3 H293775 8.132 1.047 11.238 0.4106 0.7721 -0.3673 61238TIP3 OH293776 4.746 5.699 11.346 -0.2778 -0.3237 -0.1902 61238TIP3 H193777 4.659 5.668 11.319 -1.4123 1.7313 0.8355 61238TIP3 H293778 4.736 5.718 11.440 1.5064 -0.7441 0.1058 61239TIP3 OH293779 10.853 2.864 11.086 0.5534 0.2374 -0.0561 61239TIP3 H193780 10.779 2.811 11.116 0.8636 0.5040 1.2481 61239TIP3 H293781 10.849 2.859 10.991 -1.9730 1.3533 -0.0997 61240TIP3 OH293782 8.310 5.733 14.106 -0.1632 0.1533 -0.0551 61240TIP3 H193783 8.241 5.717 14.042 -1.3032 -0.1650 1.2168 61240TIP3 H293784 8.380 5.672 14.081 -0.5049 0.1694 -1.0928 61241TIP3 OH293785 9.630 2.646 13.342 0.1329 0.4729 -0.2556 61241TIP3 H193786 9.553 2.695 13.371 0.1350 0.3402 -0.0300 61241TIP3 H293787 9.595 2.564 13.308 0.3305 -0.6855 2.1120 61242TIP3 OH293788 6.217 0.932 10.211 0.0769 0.2646 -0.6536 61242TIP3 H193789 6.270 1.008 10.190 0.6054 -0.3512 -1.6314 61242TIP3 H293790 6.210 0.933 10.307 -0.6170 1.9712 -0.7023 61243TIP3 OH293791 6.651 7.225 11.541 -0.0135 0.2023 0.5148 61243TIP3 H193792 6.701 7.162 11.594 -0.4348 0.2540 0.9878 61243TIP3 H293793 6.561 7.216 11.573 -0.7091 -1.3360 -1.6842 61244TIP3 OH293794 5.323 8.789 12.377 0.1559 0.3466 -0.5622 61244TIP3 H193795 5.409 8.809 12.339 -0.0116 0.2067 -1.0124 61244TIP3 H293796 5.275 8.872 12.371 1.2256 1.3353 2.3972 61245TIP3 OH293797 8.977 6.926 9.948 -0.3742 -0.7107 -0.4908 61245TIP3 H193798 8.904 6.954 10.003 0.5541 1.2496 -0.1501 61245TIP3 H293799 8.994 7.001 9.891 0.7079 -1.5138 -1.2763 61246TIP3 OH293800 6.362 3.590 12.321 0.0860 -0.6180 -0.1141 61246TIP3 H193801 6.371 3.669 12.269 -0.4448 0.4633 1.3730 61246TIP3 H293802 6.451 3.571 12.352 0.1812 -0.4894 -0.3058 61247TIP3 OH293803 3.317 4.485 14.969 0.2895 -0.1019 -0.2997 61247TIP3 H193804 3.373 4.562 14.961 -0.8533 0.7398 -0.3954 61247TIP3 H293805 3.275 4.477 14.884 -1.7466 0.9030 0.5376 61248TIP3 OH293806 3.209 8.914 15.230 0.6487 -0.8956 0.2827 61248TIP3 H193807 3.232 8.867 15.311 0.8580 0.9436 1.3458 61248TIP3 H293808 3.284 8.972 15.214 -1.6006 2.9233 2.0508 61249TIP3 OH293809 1.953 4.438 12.974 -0.5565 -0.5628 0.2797 61249TIP3 H193810 1.888 4.492 13.019 0.4134 0.1108 0.8864 61249TIP3 H293811 2.024 4.498 12.953 0.2063 -1.4478 0.2897 61250TIP3 OH293812 7.690 10.661 10.548 -0.0392 0.1012 -0.1739 61250TIP3 H193813 7.718 10.678 10.459 0.7151 0.4170 0.1117 61250TIP3 H293814 7.765 10.619 10.590 -0.9237 -1.4911 -0.1013 61251TIP3 OH293815 3.826 10.449 10.989 0.3058 -0.2482 -0.1431 61251TIP3 H193816 3.909 10.484 11.022 0.1415 0.0409 -0.0315 61251TIP3 H293817 3.849 10.364 10.952 0.2485 -1.4011 2.2693 61252TIP3 OH293818 3.774 2.600 13.669 0.5060 -0.1078 0.2056 61252TIP3 H193819 3.783 2.676 13.727 1.5795 -0.2320 0.2177 61252TIP3 H293820 3.680 2.581 13.670 0.4127 0.3015 1.3831 61253TIP3 OH293821 8.338 8.978 9.386 0.1401 -0.5493 -0.4213 61253TIP3 H193822 8.391 9.033 9.442 -0.7232 0.1857 -0.3062 61253TIP3 H293823 8.259 8.961 9.437 0.7943 -2.7491 -0.0352 61254TIP3 OH293824 8.202 7.502 14.483 -0.6438 -0.2627 -0.1026 61254TIP3 H193825 8.210 7.411 14.511 -1.6119 -0.2103 0.3956 61254TIP3 H293826 8.110 7.524 14.498 -0.3933 0.8393 -0.0806 61255TIP3 OH293827 7.720 10.861 9.628 0.5024 -0.0802 0.0301 61255TIP3 H193828 7.640 10.810 9.636 0.1114 0.1099 -2.0791 61255TIP3 H293829 7.753 10.840 9.540 2.4416 0.3079 0.6176 61256TIP3 OH293830 7.613 6.612 10.787 0.0089 0.3424 0.0440 61256TIP3 H193831 7.580 6.698 10.763 0.1956 0.1097 -1.1641 61256TIP3 H293832 7.668 6.627 10.864 0.0826 1.3114 -0.1873 61257TIP3 OH293833 7.040 4.342 11.479 -0.2231 -0.2194 -0.3151 61257TIP3 H193834 6.999 4.312 11.560 0.1064 -0.1578 -0.1234 61257TIP3 H293835 7.062 4.261 11.432 -0.6255 -0.2512 -0.4515 61258TIP3 OH293836 1.815 0.660 12.929 -0.0417 0.3620 0.0552 61258TIP3 H193837 1.903 0.693 12.913 -0.2802 0.0668 -2.1761 61258TIP3 H293838 1.783 0.712 13.002 1.5236 1.3614 0.0734 61259TIP3 OH293839 4.326 0.952 9.752 -0.1380 0.1584 0.3928 61259TIP3 H193840 4.255 0.988 9.699 0.2365 -0.9567 -0.9524 61259TIP3 H293841 4.300 0.861 9.767 -0.5791 0.6221 2.8168 61260TIP3 OH293842 6.404 6.656 11.525 0.6282 -0.4236 -0.2583 61260TIP3 H193843 6.417 6.683 11.434 -0.6631 -1.4989 -0.7945 61260TIP3 H293844 6.314 6.684 11.546 0.9389 -0.1057 0.7264 61261TIP3 OH293845 1.452 11.345 13.497 -0.4897 0.2936 0.0769 61261TIP3 H193846 1.426 11.284 13.428 -1.7058 0.1673 0.6212 61261TIP3 H293847 1.517 11.402 13.456 -0.6708 -0.2314 -0.9589 61262TIP3 OH293848 4.453 7.036 15.633 0.5331 0.0012 -0.5278 61262TIP3 H193849 4.503 7.000 15.560 -1.0224 -3.3665 -0.1147 61262TIP3 H293850 4.368 7.060 15.596 0.5094 0.4343 -0.2072 61263TIP3 OH293851 3.602 10.417 11.133 -0.1594 0.1532 0.0380 61263TIP3 H193852 3.557 10.340 11.099 -0.7344 0.1253 0.8360 61263TIP3 H293853 3.686 10.418 11.088 -0.9215 0.1643 -1.4279 61264TIP3 OH293854 2.470 3.250 8.971 -0.0206 0.1885 0.1397 61264TIP3 H193855 2.492 3.222 9.060 -0.5236 0.5785 0.3950 61264TIP3 H293856 2.385 3.293 8.980 -1.0759 -1.5500 -0.8487 61265TIP3 OH293857 3.660 4.664 11.177 0.5464 -0.1717 0.4843 61265TIP3 H193858 3.599 4.707 11.118 0.4991 0.4619 0.9883 61265TIP3 H293859 3.663 4.720 11.254 2.5599 0.3767 0.0708 61266TIP3 OH293860 2.316 10.025 8.966 0.3597 -0.1825 -0.2105 61266TIP3 H193861 2.278 10.071 8.892 0.1586 2.0425 1.1940 61266TIP3 H293862 2.410 10.023 8.948 0.4161 1.1366 -0.1322 61267TIP3 OH293863 4.691 8.779 13.229 -0.1471 -0.0270 0.0334 61267TIP3 H193864 4.718 8.718 13.297 -0.1886 -0.8358 -0.6676 61267TIP3 H293865 4.738 8.860 13.250 1.2969 -0.8166 -0.0410 61268TIP3 OH293866 1.903 7.437 12.564 -0.7412 0.0614 -0.9957 61268TIP3 H193867 1.969 7.495 12.526 -0.2652 0.4299 0.3516 61268TIP3 H293868 1.832 7.496 12.589 -2.0278 -0.4173 -3.2152 61269TIP3 OH293869 4.873 0.029 10.752 -0.3866 -0.9042 -0.4474 61269TIP3 H193870 4.929 -0.042 10.720 0.8248 0.6305 -1.8773 61269TIP3 H293871 4.838 0.069 10.672 -0.4453 0.5874 0.3082 61270TIP3 OH293872 1.049 5.073 13.028 -0.1505 0.4766 -0.5282 61270TIP3 H193873 1.126 5.129 13.029 0.5915 -0.4835 -1.7793 61270TIP3 H293874 1.014 5.082 12.939 0.5710 -1.7804 -1.0964 61271TIP3 OH293875 6.600 4.089 15.061 0.3577 0.3653 -0.4412 61271TIP3 H193876 6.651 4.132 15.130 -0.0489 -1.1463 0.8780 61271TIP3 H293877 6.521 4.059 15.107 -0.5351 0.4450 -1.8788 61272TIP3 OH293878 4.320 2.343 14.251 0.0195 -0.1292 -0.2369 61272TIP3 H193879 4.341 2.326 14.159 1.0067 0.5077 -0.1434 61272TIP3 H293880 4.381 2.413 14.277 0.1886 -0.7328 1.0710 61273TIP3 OH293881 5.347 2.052 14.748 0.2138 -0.2336 0.4876 61273TIP3 H193882 5.302 2.136 14.739 0.5730 -0.0781 0.1477 61273TIP3 H293883 5.300 2.007 14.819 -1.0324 -0.4362 -0.4336 61274TIP3 OH293884 1.138 8.097 12.578 -0.3781 -0.0198 -0.1674 61274TIP3 H193885 1.044 8.085 12.590 0.0474 -2.1849 1.5300 61274TIP3 H293886 1.165 8.155 12.649 -0.0345 -1.7417 1.1737 61275TIP3 OH293887 9.752 7.848 13.353 -0.0930 -0.2245 -0.1506 61275TIP3 H193888 9.771 7.866 13.261 -0.1015 -0.4039 -0.1884 61275TIP3 H293889 9.828 7.882 13.401 0.0041 -0.3103 -0.2424 61276TIP3 OH293890 11.320 0.397 13.147 -0.1246 -0.4893 -0.5469 61276TIP3 H193891 11.411 0.376 13.124 0.1021 0.5601 -0.6695 61276TIP3 H293892 11.282 0.429 13.066 -0.4925 -0.5671 -0.4044 61277TIP3 OH293893 0.815 6.224 11.808 0.5097 -0.1409 -0.9596 61277TIP3 H193894 0.801 6.130 11.797 0.5231 -0.4007 0.9710 61277TIP3 H293895 0.727 6.262 11.799 0.1376 -0.6065 0.4938 61278TIP3 OH293896 1.731 4.850 9.769 0.7886 -0.2037 0.3961 61278TIP3 H193897 1.686 4.902 9.702 0.5175 -1.2045 -0.2256 61278TIP3 H293898 1.661 4.811 9.821 0.9981 1.8614 2.3442 61279TIP3 OH293899 8.454 3.797 9.004 -0.3046 0.1452 0.0910 61279TIP3 H193900 8.539 3.755 8.991 0.3084 0.5196 2.4023 61279TIP3 H293901 8.430 3.830 8.918 1.0405 -1.5085 -0.9762 61280TIP3 OH293902 1.091 2.356 9.301 0.5118 0.6324 0.1234 61280TIP3 H193903 1.085 2.438 9.350 0.4979 1.0107 -0.5100 61280TIP3 H293904 1.003 2.318 9.307 0.3419 0.9788 -0.1263 61281TIP3 OH293905 10.344 8.772 14.341 -0.0174 0.1726 -0.3617 61281TIP3 H193906 10.348 8.686 14.381 1.9335 -0.1766 -1.1981 61281TIP3 H293907 10.416 8.821 14.381 -1.3340 1.5876 0.4014 61282TIP3 OH293908 7.876 7.542 13.406 -0.2491 -0.4896 0.0896 61282TIP3 H193909 7.970 7.561 13.397 -0.2869 0.7752 1.8018 61282TIP3 H293910 7.836 7.589 13.333 0.6377 -4.0104 -2.9564 61283TIP3 OH293911 6.890 4.950 14.250 0.2706 0.1058 -0.0500 61283TIP3 H193912 6.796 4.957 14.236 0.3318 0.0292 -0.5421 61283TIP3 H293913 6.919 5.040 14.264 0.2038 0.2013 -0.4900 61284TIP3 OH293914 7.475 0.795 12.915 -0.2739 -0.3090 0.9622 61284TIP3 H193915 7.506 0.834 12.834 1.4205 -1.7874 0.8433 61284TIP3 H293916 7.416 0.725 12.887 -1.0293 0.2457 1.1001 61285TIP3 OH293917 10.776 4.763 12.319 -0.4481 -0.0661 0.0142 61285TIP3 H193918 10.710 4.832 12.317 -1.8355 -1.3805 -1.4040 61285TIP3 H293919 10.784 4.735 12.228 1.5410 -0.4666 0.2679 61286TIP3 OH293920 2.327 0.846 12.662 -0.3438 -0.5218 -0.4886 61286TIP3 H193921 2.334 0.896 12.743 0.5980 -3.2374 1.2385 61286TIP3 H293922 2.284 0.906 12.600 -1.1085 1.6561 1.9748 61287TIP3 OH293923 9.607 0.338 8.157 0.9468 0.3254 -0.2118 61287TIP3 H193924 9.682 0.280 8.168 0.9891 0.3913 -0.1464 61287TIP3 H293925 9.645 0.424 8.140 0.8946 0.4857 0.4546 61288TIP3 OH293926 7.213 10.122 14.506 -0.4651 -0.0743 0.0341 61288TIP3 H193927 7.208 10.177 14.584 -1.7773 0.0518 -0.1119 61288TIP3 H293928 7.150 10.052 14.522 1.3391 -1.7255 0.3285 61289TIP3 OH293929 2.124 7.867 10.727 0.3946 -0.3305 -0.2953 61289TIP3 H193930 2.214 7.841 10.743 0.2376 -1.4173 -1.1115 61289TIP3 H293931 2.082 7.789 10.691 -0.6484 0.4217 -0.7664 61290TIP3 OH293932 5.609 7.823 11.485 -0.5455 0.6085 -0.2213 61290TIP3 H193933 5.519 7.791 11.497 -0.0314 -0.3847 1.2144 61290TIP3 H293934 5.616 7.897 11.545 0.0638 -0.3000 0.8429 61291TIP3 OH293935 3.504 4.056 12.523 -0.4320 -0.2667 -0.2772 61291TIP3 H193936 3.500 3.963 12.500 0.0047 -0.5137 0.5980 61291TIP3 H293937 3.540 4.099 12.446 1.8421 -1.1841 0.1781 61292TIP3 OH293938 11.377 4.237 14.126 -0.3546 0.0938 -0.2028 61292TIP3 H193939 11.320 4.164 14.150 -1.6295 1.3512 0.7150 61292TIP3 H293940 11.331 4.282 14.055 0.4479 -0.0151 -0.8030 61293TIP3 OH293941 2.787 9.362 11.804 0.4046 0.1410 -0.6116 61293TIP3 H193942 2.763 9.450 11.777 0.5259 -0.1764 -1.8643 61293TIP3 H293943 2.883 9.359 11.795 0.4615 0.0528 -0.0186 61294TIP3 OH293944 0.997 1.957 11.782 -0.3468 0.0558 -0.4906 61294TIP3 H193945 0.928 1.932 11.721 -0.5555 -0.8265 0.0831 61294TIP3 H293946 1.075 1.912 11.749 -0.2620 0.2831 -0.5995 61295TIP3 OH293947 1.945 5.889 15.007 -0.6363 0.4706 0.6711 61295TIP3 H193948 1.962 5.797 14.986 -1.8490 -0.0684 1.9619 61295TIP3 H293949 1.920 5.928 14.923 1.0849 -0.0584 -0.1283 61296TIP3 OH293950 3.328 5.873 11.926 0.4789 -0.8734 -0.3981 61296TIP3 H193951 3.335 5.818 12.004 -0.6533 -0.8286 -0.2497 61296TIP3 H293952 3.417 5.901 11.909 0.8621 -1.5507 0.4002 61297TIP3 OH293953 4.612 9.300 11.598 0.0176 0.4210 -0.6003 61297TIP3 H193954 4.611 9.366 11.528 -1.1923 0.3366 -0.6726 61297TIP3 H293955 4.524 9.262 11.597 -0.5395 1.4265 1.9270 61298TIP3 OH293956 5.015 3.845 12.280 0.4914 -0.3031 0.1638 61298TIP3 H193957 5.041 3.855 12.188 -0.3407 1.1565 0.0494 61298TIP3 H293958 5.001 3.935 12.310 -0.8843 -0.8494 1.2281 61299TIP3 OH293959 3.887 7.361 13.047 0.1972 0.1551 0.4568 61299TIP3 H193960 3.897 7.450 13.012 -1.4515 0.1903 -0.0330 61299TIP3 H293961 3.961 7.350 13.106 0.9693 1.5018 -0.1993 61300TIP3 OH293962 9.518 4.979 12.067 0.2504 0.2640 -0.0003 61300TIP3 H193963 9.599 4.933 12.048 1.2434 1.2780 1.5865 61300TIP3 H293964 9.459 4.911 12.099 0.5495 -0.4306 -0.8741 61301TIP3 OH293965 6.778 1.386 10.498 -0.4823 -0.2462 0.8393 61301TIP3 H193966 6.834 1.309 10.501 -1.7520 -1.1762 1.4358 61301TIP3 H293967 6.782 1.422 10.587 -0.3744 0.0336 0.7230 61302TIP3 OH293968 6.545 2.591 13.901 0.4998 -0.7755 -0.1005 61302TIP3 H193969 6.617 2.620 13.958 0.1373 1.8708 -0.8499 61302TIP3 H293970 6.553 2.646 13.823 -2.9520 0.4336 0.2428 61303TIP3 OH293971 2.478 7.419 10.142 0.6955 0.5084 -0.4769 61303TIP3 H193972 2.450 7.425 10.234 1.5531 -0.7227 -0.1084 61303TIP3 H293973 2.562 7.373 10.146 -0.3835 -1.7720 -2.0640 61304TIP3 OH293974 11.583 9.392 11.529 0.5020 -0.4416 -0.0385 61304TIP3 H193975 11.527 9.394 11.452 -0.3974 1.9195 0.5884 61304TIP3 H293976 11.525 9.414 11.602 1.5424 -1.5489 1.1882 61305TIP3 OH293977 3.071 8.978 9.976 0.3791 0.1960 0.0048 61305TIP3 H193978 3.149 8.990 10.031 -0.3671 0.0099 1.1588 61305TIP3 H293979 2.998 9.003 10.033 -0.4843 -0.7556 -0.6408 61306TIP3 OH293980 10.681 7.388 11.851 0.4593 0.6203 0.2293 61306TIP3 H193981 10.679 7.383 11.756 -1.3989 2.1803 0.1109 61306TIP3 H293982 10.734 7.465 11.870 1.1629 0.0816 0.5036 61307TIP3 OH293983 6.370 8.024 14.051 -0.0761 0.2404 0.0097 61307TIP3 H193984 6.339 8.104 14.009 -1.2057 0.5764 1.3666 61307TIP3 H293985 6.302 8.004 14.116 1.7641 0.0128 1.9577 61308TIP3 OH293986 7.367 7.244 12.429 0.8078 -0.9434 0.0985 61308TIP3 H193987 7.363 7.293 12.512 -0.1033 -2.1938 0.8322 61308TIP3 H293988 7.337 7.306 12.363 3.3172 0.6848 0.3677 61309TIP3 OH293989 4.936 1.537 15.028 -0.5885 -0.4601 0.1801 61309TIP3 H193990 4.970 1.453 15.000 -0.4609 -0.5843 0.6938 61309TIP3 H293991 4.996 1.602 14.990 -1.6439 -0.4840 -1.6415 61310TIP3 OH293992 6.704 7.890 9.797 0.4993 0.4235 0.4014 61310TIP3 H193993 6.630 7.832 9.817 0.3257 0.9451 1.3338 61310TIP3 H293994 6.679 7.974 9.836 0.3241 1.4161 -1.7352 61311TIP3 OH293995 8.102 5.066 8.636 -0.3530 0.2112 -0.6783 61311TIP3 H193996 8.157 5.003 8.589 0.0241 0.7135 -0.9203 61311TIP3 H293997 8.024 5.016 8.659 -0.7724 0.0684 -2.2859 61312TIP3 OH293998 5.026 5.848 12.135 0.0698 -0.3498 0.2891 61312TIP3 H193999 5.094 5.906 12.169 0.4936 -0.6022 -0.1289 61312TIP3 H294000 5.072 5.768 12.112 -0.1357 -0.0477 -1.2446 61313TIP3 OH294001 9.243 0.886 10.300 -0.2394 0.9524 0.1706 61313TIP3 H194002 9.253 0.794 10.274 1.1301 1.5771 -1.8504 61313TIP3 H294003 9.149 0.900 10.305 -0.4660 -0.5926 0.6806 61314TIP3 OH294004 11.260 6.144 13.327 0.1862 -0.5206 -0.1724 61314TIP3 H194005 11.312 6.212 13.371 -1.1809 -0.1169 0.8703 61314TIP3 H294006 11.203 6.110 13.395 -1.6894 -0.2145 -1.5132 61315TIP3 OH294007 0.840 5.607 11.917 0.9825 -0.2423 0.0265 61315TIP3 H194008 0.902 5.558 11.863 2.2272 0.4641 0.7826 61315TIP3 H294009 0.780 5.648 11.854 0.8510 -1.4691 -0.6804 61316TIP3 OH294010 10.723 9.496 13.086 0.3076 -0.6329 0.2029 61316TIP3 H194011 10.798 9.484 13.145 0.5094 0.9056 0.3246 61316TIP3 H294012 10.647 9.473 13.139 0.5601 -0.2182 0.7589 61317TIP3 OH294013 8.637 5.128 10.273 0.1618 -0.3238 0.3034 61317TIP3 H194014 8.703 5.123 10.341 -0.2822 -1.2762 0.6863 61317TIP3 H294015 8.686 5.113 10.191 0.7640 1.2707 0.3393 61318TIP3 OH294016 3.950 10.729 11.110 0.1352 -0.0676 -0.2129 61318TIP3 H194017 4.003 10.802 11.141 1.6608 -1.5712 0.8509 61318TIP3 H294018 3.967 10.725 11.016 1.8125 -0.4129 0.0824 61319TIP3 OH294019 3.553 6.279 14.151 0.4417 -0.0997 -0.3778 61319TIP3 H194020 3.635 6.302 14.108 0.6943 1.5434 0.8746 61319TIP3 H294021 3.578 6.259 14.242 -0.5547 0.8172 0.1276 61320TIP3 OH294022 6.132 4.000 8.917 0.3866 -0.2593 0.6128 61320TIP3 H194023 6.137 4.002 8.821 -3.3386 -0.1189 0.2738 61320TIP3 H294024 6.142 3.908 8.940 -1.6584 -0.7837 -0.3067 61321TIP3 OH294025 -0.031 7.926 14.244 0.6468 0.0152 0.6600 61321TIP3 H194026 0.058 7.962 14.246 1.5104 -2.0245 1.3057 61321TIP3 H294027 -0.022 7.844 14.195 -1.1170 0.2907 -0.1954 61322TIP3 OH294028 0.555 7.529 14.111 0.4621 -0.1301 0.2897 61322TIP3 H194029 0.535 7.589 14.039 -1.8393 -1.0434 0.0801 61322TIP3 H294030 0.538 7.442 14.075 0.1813 -0.6639 1.6606 61323TIP3 OH294031 0.758 4.617 11.669 0.0358 0.1365 -0.8874 61323TIP3 H194032 0.772 4.557 11.595 -1.6646 -0.7384 -0.5509 61323TIP3 H294033 0.775 4.704 11.632 0.0785 -0.3531 -2.0764 61324TIP3 OH294034 6.713 4.752 12.463 -0.1627 -0.0220 0.1785 61324TIP3 H194035 6.651 4.681 12.477 0.7346 -0.7465 0.6183 61324TIP3 H294036 6.665 4.817 12.412 -1.4443 -0.3094 0.9783 61325TIP3 OH294037 5.599 6.582 12.250 -0.2361 0.1873 -0.0170 61325TIP3 H194038 5.692 6.602 12.253 -0.3640 0.7662 0.1293 61325TIP3 H294039 5.577 6.581 12.156 0.2375 -1.4978 -0.1457 61326TIP3 OH294040 2.836 9.871 13.404 -0.3467 -0.2694 -0.4495 61326TIP3 H194041 2.801 9.954 13.438 -0.7892 -1.2133 1.5340 61326TIP3 H294042 2.914 9.897 13.355 -0.1543 1.2920 0.6028 61327TIP3 OH294043 8.208 2.522 15.386 0.6473 -0.0834 -0.1945 61327TIP3 H194044 8.174 2.518 15.297 1.2809 -1.5259 -0.4018 61327TIP3 H294045 8.286 2.577 15.379 1.7758 -1.6921 -0.9472 61328TIP3 OH294046 8.385 7.117 8.808 0.5988 0.2079 -0.4267 61328TIP3 H194047 8.329 7.071 8.870 1.9676 -0.3827 0.4092 61328TIP3 H294048 8.427 7.186 8.859 1.0675 0.2830 -0.9000 61329TIP3 OH294049 9.445 5.127 12.510 -0.1304 0.4582 -0.1417 61329TIP3 H194050 9.373 5.130 12.448 0.2050 -1.1204 -0.6493 61329TIP3 H294051 9.448 5.036 12.540 0.1576 1.0235 1.6778 61330TIP3 OH294052 7.827 5.090 10.648 -0.2989 -0.4662 -0.7191 61330TIP3 H194053 7.890 5.122 10.583 -0.1438 1.1388 0.1501 61330TIP3 H294054 7.879 5.079 10.728 -0.9501 0.1013 -0.2022 61331TIP3 OH294055 7.443 3.933 12.317 0.3015 -0.5757 0.1323 61331TIP3 H194056 7.354 3.967 12.316 -0.3816 -2.3035 -1.1348 61331TIP3 H294057 7.452 3.891 12.403 -0.5957 -1.5932 -0.2563 61332TIP3 OH294058 5.360 7.064 12.752 0.3861 0.0269 -0.3162 61332TIP3 H194059 5.392 6.990 12.699 3.4264 0.0795 1.2283 61332TIP3 H294060 5.349 7.027 12.840 -1.8693 0.5859 -0.3041 61333TIP3 OH294061 4.319 1.633 13.451 0.2041 -0.2067 -0.2817 61333TIP3 H194062 4.401 1.683 13.452 0.0551 0.0451 0.6781 61333TIP3 H294063 4.256 1.689 13.497 0.1130 -1.3766 1.1140 61334TIP3 OH294064 3.562 9.448 9.233 0.0156 -0.6702 0.4619 61334TIP3 H194065 3.488 9.387 9.241 1.6300 -2.9257 -0.5253 61334TIP3 H294066 3.623 9.420 9.301 0.8415 -0.2185 -0.0745 61335TIP3 OH294067 3.948 10.159 12.162 -0.0074 -0.0694 -0.9201 61335TIP3 H194068 3.985 10.078 12.127 -0.0640 -1.5234 2.1036 61335TIP3 H294069 3.853 10.147 12.155 -0.0112 0.0406 -1.0723 61336TIP3 OH294070 9.848 10.863 13.661 0.4625 0.6777 -0.0068 61336TIP3 H194071 9.857 10.769 13.676 -1.4971 0.0136 -2.3914 61336TIP3 H294072 9.795 10.895 13.734 0.6604 -0.1609 0.5081 61337TIP3 OH294073 8.851 8.607 11.882 -0.0852 0.1850 -0.0568 61337TIP3 H194074 8.837 8.680 11.822 1.2144 1.1819 0.8022 61337TIP3 H294075 8.937 8.573 11.860 -0.3836 -0.6362 0.0246 61338TIP3 OH294076 5.361 7.781 8.547 -0.0646 0.1855 0.3923 61338TIP3 H194077 5.307 7.776 8.626 0.3597 1.6550 0.8012 61338TIP3 H294078 5.435 7.723 8.565 -0.5337 -0.3546 0.6054 61339TIP3 OH294079 4.294 3.267 11.340 0.3246 -0.0737 -0.0953 61339TIP3 H194080 4.372 3.311 11.306 -0.2217 -0.3261 -1.7571 61339TIP3 H294081 4.222 3.326 11.316 -0.2321 -1.0109 -0.7661 61340TIP3 OH294082 5.103 4.446 15.349 -0.4556 0.2185 -0.1121 61340TIP3 H194083 5.137 4.471 15.435 0.6389 0.0101 -0.4807 61340TIP3 H294084 5.051 4.522 15.322 0.7986 1.0986 -0.1234 61341TIP3 OH294085 7.786 4.850 11.442 0.4809 0.0204 0.2416 61341TIP3 H194086 7.809 4.828 11.352 -1.0913 1.9646 -0.6879 61341TIP3 H294087 7.753 4.768 11.479 -4.4158 0.2579 -2.8147 61342TIP3 OH294088 1.127 8.876 12.766 -0.2022 0.5647 -0.4589 61342TIP3 H194089 1.086 8.941 12.709 -0.3809 -0.2439 -1.2819 61342TIP3 H294090 1.059 8.855 12.830 -0.9834 -0.4798 -1.5818 61343TIP3 OH294091 3.140 9.545 9.326 -0.1822 0.1152 -0.3559 61343TIP3 H194092 3.208 9.486 9.294 0.5607 -0.6910 2.4378 61343TIP3 H294093 3.058 9.508 9.293 0.2737 -2.4797 1.1107 61344TIP3 OH294094 4.848 4.384 15.489 -0.1941 -0.2967 -0.0062 61344TIP3 H194095 4.852 4.461 15.432 -0.1127 -0.3427 -0.0628 61344TIP3 H294096 4.776 4.331 15.454 0.5960 -0.8885 -0.7781 61345TIP3 OH294097 7.524 3.843 15.011 0.7833 0.0907 0.0263 61345TIP3 H194098 7.490 3.911 15.069 1.3982 0.7365 -0.3474 61345TIP3 H294099 7.463 3.770 15.021 0.4493 0.4758 0.8894 61346TIP3 OH294100 7.039 3.838 12.140 0.0868 -0.6611 0.1723 61346TIP3 H194101 7.092 3.769 12.180 -1.5021 -2.2494 -0.2760 61346TIP3 H294102 6.951 3.799 12.134 -0.5057 0.8173 -1.6034 61347TIP3 OH294103 7.392 0.601 7.728 0.0612 0.3617 0.2822 61347TIP3 H194104 7.408 0.566 7.641 -0.1047 0.9502 0.0042 61347TIP3 H294105 7.308 0.648 7.720 0.7193 1.5999 0.3821 61348TIP3 OH294106 0.612 6.223 8.711 0.1312 0.0359 -0.5298 61348TIP3 H194107 0.530 6.265 8.738 -0.4751 -2.1277 1.2504 61348TIP3 H294108 0.586 6.136 8.681 1.5402 0.2176 -2.4791 61349TIP3 OH294109 4.516 2.291 14.001 -0.0603 0.4345 0.4040 61349TIP3 H194110 4.554 2.224 14.059 1.5179 -0.1740 -1.2280 61349TIP3 H294111 4.590 2.321 13.948 -1.6084 0.2367 -2.0053 61350TIP3 OH294112 8.859 7.401 12.776 -0.0177 -0.6963 0.1923 61350TIP3 H194113 8.909 7.482 12.790 -1.1082 -0.0743 0.6324 61350TIP3 H294114 8.797 7.423 12.707 -1.4910 -0.5770 1.4916 61351TIP3 OH294115 2.870 7.186 11.633 -0.4840 0.1004 0.1558 61351TIP3 H194116 2.796 7.131 11.607 -2.2587 2.1993 0.4605 61351TIP3 H294117 2.841 7.228 11.714 -0.6742 3.9515 -1.7020 61352TIP3 OH294118 2.942 0.355 9.374 0.7284 -0.0690 0.2412 61352TIP3 H194119 2.908 0.306 9.449 0.3014 1.4949 1.1252 61352TIP3 H294120 2.864 0.375 9.321 0.7618 0.4264 0.3726 61353TIP3 OH294121 4.995 10.571 14.244 -0.2513 0.1050 0.3301 61353TIP3 H194122 5.080 10.541 14.276 -0.1183 0.2558 0.1197 61353TIP3 H294123 5.008 10.663 14.220 0.4480 -0.6887 -2.8291 61354TIP3 OH294124 9.700 1.029 14.819 0.5009 0.5722 -0.4701 61354TIP3 H194125 9.740 0.943 14.809 -0.0677 0.2257 0.2231 61354TIP3 H294126 9.767 1.082 14.861 1.1396 0.7023 -1.6050 61355TIP3 OH294127 0.839 6.262 11.213 0.0262 0.0299 0.0260 61355TIP3 H194128 0.805 6.350 11.230 0.0589 -0.2007 1.4118 61355TIP3 H294129 0.930 6.266 11.240 -0.2209 -0.6680 1.0361 61356TIP3 OH294130 6.334 10.784 14.001 0.1258 0.3302 -0.3740 61356TIP3 H194131 6.408 10.828 13.960 0.0279 0.3555 -0.5252 61356TIP3 H294132 6.302 10.846 14.066 -0.4727 0.7952 -1.0901 61357TIP3 OH294133 1.783 4.259 11.848 0.0882 0.6936 0.4419 61357TIP3 H194134 1.785 4.169 11.815 -2.6549 -0.5210 3.0570 61357TIP3 H294135 1.742 4.310 11.778 -0.0749 -0.5060 -0.3675 61358TIP3 OH294136 6.986 9.801 7.952 -0.5197 0.5301 -0.2677 61358TIP3 H194137 7.003 9.854 8.029 -1.0521 -0.5248 0.6119 61358TIP3 H294138 6.950 9.719 7.987 -1.7117 0.4111 -1.6882 61359TIP3 OH294139 2.930 2.187 11.445 0.1664 0.0471 -0.0731 61359TIP3 H194140 2.908 2.135 11.368 0.2257 -1.0679 0.6439 61359TIP3 H294141 2.978 2.126 11.503 0.4944 0.9718 0.6588 61360TIP3 OH294142 1.095 1.343 11.604 -0.0336 0.7707 0.1403 61360TIP3 H194143 1.057 1.401 11.537 -0.0974 -0.1679 -0.6535 61360TIP3 H294144 1.092 1.256 11.565 1.0744 0.3811 0.8829 61361TIP3 OH294145 5.823 1.067 11.976 -0.1729 -0.3952 0.3687 61361TIP3 H194146 5.875 1.147 11.982 0.3337 -0.6175 -0.7216 61361TIP3 H294147 5.774 1.077 11.895 0.3094 -1.4188 -0.0619 61362TIP3 OH294148 7.168 4.635 15.879 -0.0115 0.4811 -0.1027 61362TIP3 H194149 7.138 4.687 15.954 0.2297 2.4572 -1.2973 61362TIP3 H294150 7.263 4.643 15.881 0.0070 0.3820 -0.4983 61363TIP3 OH294151 4.259 11.522 11.880 0.0279 0.8500 0.2014 61363TIP3 H194152 4.244 11.436 11.842 0.1308 1.3796 -1.0640 61363TIP3 H294153 4.309 11.505 11.960 2.2799 -0.1100 -1.3188 61364TIP3 OH294154 3.117 2.329 10.906 0.0565 0.4887 -0.4324 61364TIP3 H194155 3.122 2.247 10.856 2.5494 0.1089 0.3045 61364TIP3 H294156 3.051 2.381 10.860 -0.2477 -1.2037 -2.0382 61365TIP3 OH294157 0.367 2.367 13.750 -0.2485 -0.9044 0.1943 61365TIP3 H194158 0.301 2.303 13.776 -2.5176 1.5356 0.9334 61365TIP3 H294159 0.383 2.349 13.658 -1.3158 -2.1060 0.2105 61366TIP3 OH294160 10.018 4.764 8.535 0.0192 0.0169 0.2152 61366TIP3 H194161 10.086 4.824 8.564 1.2626 0.0017 -2.3973 61366TIP3 H294162 10.021 4.692 8.598 0.1416 1.5298 1.9977 61367TIP3 OH294163 0.404 10.077 9.861 -0.0212 -0.1025 -0.1911 61367TIP3 H194164 0.418 9.990 9.899 0.1800 -0.4812 -1.1074 61367TIP3 H294165 0.351 10.123 9.926 -0.3843 -1.0113 0.1785 61368TIP3 OH294166 5.089 4.785 15.609 -0.4890 0.0276 -0.5428 61368TIP3 H194167 5.075 4.758 15.700 -1.8031 0.1251 -0.7007 61368TIP3 H294168 5.090 4.703 15.559 1.6961 -0.1500 -0.3004 61369TIP3 OH294169 0.017 0.522 7.892 -0.4275 0.0096 0.3344 61369TIP3 H194170 -0.048 0.543 7.825 -1.1382 -2.3042 0.2021 61369TIP3 H294171 0.101 0.525 7.846 -0.3483 2.8862 0.4720 61370TIP3 OH294172 8.160 8.198 10.347 -0.0494 0.2194 0.5568 61370TIP3 H194173 8.159 8.182 10.442 -0.6057 0.0011 0.5233 61370TIP3 H294174 8.067 8.205 10.324 0.0396 -0.5935 -0.1047 61371TIP3 OH294175 1.170 9.536 9.563 -0.2026 0.2360 -0.2017 61371TIP3 H194176 1.150 9.630 9.563 -1.1681 0.1109 -3.0735 61371TIP3 H294177 1.260 9.531 9.597 -0.7362 1.9846 1.6361 61372TIP3 OH294178 4.681 4.536 15.844 0.2350 -0.0368 -0.1894 61372TIP3 H194179 4.706 4.444 15.837 -0.3245 -0.1768 -0.4338 61372TIP3 H294180 4.698 4.559 15.935 -1.0133 -0.8069 0.2617 61373TIP3 OH294181 7.437 1.413 13.667 -0.1325 0.9403 -0.1870 61373TIP3 H194182 7.425 1.497 13.711 0.5296 -0.0916 2.1453 61373TIP3 H294183 7.350 1.373 13.667 -0.2099 1.1080 -0.1355 61374TIP3 OH294184 7.882 4.682 10.458 -0.6459 -0.3844 -0.1561 61374TIP3 H194185 7.954 4.736 10.492 0.6414 -1.4598 -1.0567 61374TIP3 H294186 7.807 4.742 10.454 0.2230 0.8072 0.7036 61375TIP3 OH294187 0.762 6.951 13.586 0.0653 0.0605 0.0315 61375TIP3 H194188 0.685 6.894 13.582 -0.1159 0.3479 -0.7475 61375TIP3 H294189 0.803 6.930 13.670 -1.0558 0.1614 0.6164 61376TIP3 OH294190 1.506 6.645 11.538 -0.9718 0.3489 -0.2120 61376TIP3 H194191 1.507 6.740 11.527 -1.0560 0.5788 1.4487 61376TIP3 H294192 1.424 6.628 11.584 -0.1631 -0.3050 1.0444 61377TIP3 OH294193 2.441 9.285 13.022 0.1025 -0.6674 0.2522 61377TIP3 H194194 2.512 9.349 13.020 1.0020 -1.6395 0.4176 61377TIP3 H294195 2.375 9.325 13.079 1.1125 -0.3530 1.2499 61378TIP3 OH294196 10.465 7.176 10.356 0.3146 -0.7171 -0.1859 61378TIP3 H194197 10.437 7.265 10.333 2.8328 -0.0054 -0.8051 61378TIP3 H294198 10.425 7.160 10.442 -0.4316 0.9103 -0.1961 61379TIP3 OH294199 2.536 5.556 13.060 -0.5815 -0.0803 0.0599 61379TIP3 H194200 2.543 5.648 13.033 1.2173 0.4428 2.0420 61379TIP3 H294201 2.622 5.518 13.039 -1.0169 -1.0953 0.0463 61380TIP3 OH294202 8.351 2.076 10.325 0.1877 -0.0113 -0.0631 61380TIP3 H194203 8.382 2.085 10.235 -0.9736 2.2571 -0.2976 61380TIP3 H294204 8.286 2.007 10.320 -0.9861 1.1224 -1.3298 61381TIP3 OH294205 8.587 8.111 12.289 -0.9751 -0.0178 0.6130 61381TIP3 H194206 8.677 8.083 12.273 -0.7509 -0.7782 2.8376 61381TIP3 H294207 8.534 8.034 12.270 -0.8888 -0.3454 1.6463 61382TIP3 OH294208 7.955 7.875 12.217 0.2745 0.2757 -0.4914 61382TIP3 H194209 7.963 7.887 12.123 0.2279 1.1347 -0.3931 61382TIP3 H294210 7.893 7.942 12.245 0.1315 -0.1033 0.1193 61383TIP3 OH294211 4.855 0.998 8.726 -0.7486 -1.2851 -0.0824 61383TIP3 H194212 4.772 1.009 8.679 -0.6112 -1.2902 -0.3320 61383TIP3 H294213 4.879 1.086 8.753 -1.7773 -1.4902 1.6560 61384TIP3 OH294214 5.886 2.263 11.776 -0.1720 -0.3663 0.1684 61384TIP3 H194215 5.899 2.268 11.681 2.1994 -0.7246 0.4087 61384TIP3 H294216 5.797 2.230 11.786 -0.6663 0.1423 -1.9091 61385TIP3 OH294217 4.911 1.613 11.665 0.4599 -0.1363 0.1197 61385TIP3 H194218 4.818 1.621 11.689 -0.0239 1.0771 -1.9507 61385TIP3 H294219 4.923 1.520 11.648 -1.4811 0.0713 -3.3299 61386TIP3 OH294220 7.604 11.236 11.227 0.3815 -0.3709 -0.0898 61386TIP3 H194221 7.612 11.270 11.316 1.2836 -4.5363 1.6336 61386TIP3 H294222 7.559 11.305 11.179 0.5198 2.3898 3.3554 61387TIP3 OH294223 6.743 4.220 15.244 -0.1347 0.1649 -0.1464 61387TIP3 H194224 6.792 4.187 15.319 -2.0951 0.3516 1.2612 61387TIP3 H294225 6.725 4.311 15.265 1.9704 1.2231 -2.3220 61388TIP3 OH294226 4.980 1.869 14.502 0.2512 0.3762 -0.2292 61388TIP3 H194227 4.949 1.780 14.485 -1.0610 0.8781 -0.5730 61388TIP3 H294228 5.074 1.865 14.488 0.1284 -0.8364 -0.7830 61389TIP3 OH294229 3.536 11.281 8.606 -0.2152 -0.1838 0.5170 61389TIP3 H194230 3.451 11.262 8.646 -0.3195 1.1792 0.9757 61389TIP3 H294231 3.595 11.294 8.681 0.7204 -2.3067 0.2281 61390TIP3 OH294232 1.774 2.518 11.149 -0.1872 -0.4022 -0.1338 61390TIP3 H194233 1.825 2.463 11.090 0.5925 0.4619 -0.2900 61390TIP3 H294234 1.780 2.606 11.111 -0.4472 -0.0035 0.7291 61391TIP3 OH294235 5.665 8.385 10.669 0.0830 0.4027 -0.4941 61391TIP3 H194236 5.606 8.449 10.629 -1.2597 -0.0316 0.7103 61391TIP3 H294237 5.663 8.309 10.610 0.9021 1.0560 -1.4031 61392TIP3 OH294238 6.162 6.997 11.842 0.0222 -0.1740 0.2374 61392TIP3 H194239 6.189 7.043 11.922 0.4190 -1.0766 0.6425 61392TIP3 H294240 6.120 7.064 11.789 0.4586 0.6189 0.8653 61393TIP3 OH294241 10.757 3.951 14.936 -0.0116 -0.1744 0.4913 61393TIP3 H194242 10.779 3.982 15.024 -0.3164 -0.1381 0.5528 61393TIP3 H294243 10.841 3.919 14.901 0.0154 -0.6321 0.9678 61394TIP3 OH294244 3.799 3.451 8.821 -0.6764 -0.2694 -0.3238 61394TIP3 H194245 3.755 3.394 8.758 0.6642 -0.3330 -1.2636 61394TIP3 H294246 3.892 3.428 8.813 -0.0891 1.9531 -0.6545 61395TIP3 OH294247 3.890 2.160 8.282 0.1526 0.0395 0.6693 61395TIP3 H194248 3.821 2.194 8.339 -0.3757 -1.4364 0.9523 61395TIP3 H294249 3.846 2.142 8.199 0.4318 0.1068 0.5059 61396TIP3 OH294250 2.694 2.465 14.956 -0.3161 -0.6564 -0.3626 61396TIP3 H194251 2.779 2.428 14.982 -1.7813 -2.9513 1.6450 61396TIP3 H294252 2.641 2.388 14.934 -1.9424 0.7105 -1.4089 61397TIP3 OH294253 0.911 1.013 11.574 -0.4323 0.2910 0.6187 61397TIP3 H194254 0.925 1.077 11.504 -0.3329 -0.1599 0.2190 61397TIP3 H294255 0.935 0.929 11.535 0.6664 0.1565 1.5155 61398TIP3 OH294256 11.416 10.346 9.690 0.1906 -0.0191 0.0743 61398TIP3 H194257 11.440 10.268 9.641 -1.8533 0.1971 -1.4019 61398TIP3 H294258 11.496 10.398 9.695 1.1928 -1.4795 -0.2928 61399TIP3 OH294259 3.204 2.037 9.329 0.3662 -0.2653 1.0180 61399TIP3 H194260 3.281 2.049 9.384 -0.3095 1.9965 1.5617 61399TIP3 H294261 3.137 2.094 9.367 -0.8575 -0.3962 -0.7855 61400TIP3 OH294262 7.444 0.745 11.805 0.0941 -0.2035 0.4702 61400TIP3 H194263 7.450 0.841 11.807 0.2901 -0.2201 1.9081 61400TIP3 H294264 7.514 0.715 11.863 2.0207 -1.3875 -2.2551 61401TIP3 OH294265 10.606 0.555 15.428 -0.3472 -0.1851 0.0462 61401TIP3 H194266 10.602 0.490 15.498 0.9353 -0.0196 0.2951 61401TIP3 H294267 10.546 0.522 15.361 -0.3037 -1.2194 0.5013 61402TIP3 OH294268 8.382 8.261 9.051 0.1579 0.3520 -0.3732 61402TIP3 H194269 8.453 8.325 9.065 -0.7547 1.0362 1.4236 61402TIP3 H294270 8.357 8.273 8.959 -0.3749 3.0566 0.0462 61403TIP3 OH294271 5.124 8.221 11.228 0.5032 0.4873 0.2656 61403TIP3 H194272 5.213 8.244 11.202 0.9716 1.4591 2.5256 61403TIP3 H294273 5.069 8.282 11.179 1.0784 0.1215 -0.8774 61404TIP3 OH294274 6.387 5.832 15.118 0.3943 0.0206 0.8343 61404TIP3 H194275 6.307 5.828 15.065 0.4623 1.3084 0.5941 61404TIP3 H294276 6.405 5.741 15.143 -0.0373 -0.5297 -0.7653 61405TIP3 OH294277 2.482 6.069 13.896 0.0276 -0.0353 -0.1622 61405TIP3 H194278 2.388 6.068 13.914 -0.0692 2.0159 -0.3407 61405TIP3 H294279 2.521 6.028 13.973 -1.0570 -2.5738 -0.8482 61406TIP3 OH294280 6.384 9.394 8.654 0.1128 -0.1016 -0.1161 61406TIP3 H194281 6.427 9.443 8.584 -1.2017 0.3840 -0.6175 61406TIP3 H294282 6.402 9.302 8.634 -1.9296 -0.1194 -2.3227 61407TIP3 OH294283 0.732 1.490 9.685 -0.5897 -0.6049 0.1272 61407TIP3 H194284 0.767 1.498 9.596 0.4714 -0.5102 0.5333 61407TIP3 H294285 0.729 1.580 9.717 -0.2973 -0.7005 0.4284 61408TIP3 OH294286 6.534 6.468 14.793 -0.4287 -0.3287 0.4256 61408TIP3 H194287 6.439 6.470 14.806 -0.3114 -2.9176 2.4087 61408TIP3 H294288 6.546 6.415 14.714 -0.6041 -1.3553 1.0804 61409TIP3 OH294289 4.096 1.958 14.301 0.4253 0.0973 0.4386 61409TIP3 H194290 4.057 2.046 14.296 -1.2677 -0.5095 1.7668 61409TIP3 H294291 4.127 1.951 14.391 -0.9262 -1.1827 0.8592 61410TIP3 OH294292 4.669 3.518 10.305 0.2431 -0.2874 -0.2897 61410TIP3 H194293 4.670 3.612 10.323 -1.4900 -0.1619 -0.6215 61410TIP3 H294294 4.660 3.512 10.210 -1.0341 -0.7372 -0.1612 61411TIP3 OH294295 6.041 0.421 10.887 -0.1007 -0.2819 -0.0485 61411TIP3 H194296 5.946 0.417 10.888 -0.0900 -1.0090 1.6390 61411TIP3 H294297 6.068 0.333 10.858 0.0499 -0.5132 0.7752 61412TIP3 OH294298 2.728 1.333 12.567 -0.5265 0.0089 0.7615 61412TIP3 H194299 2.816 1.305 12.543 -0.5933 1.0050 -0.7518 61412TIP3 H294300 2.730 1.429 12.559 -1.8034 0.0251 0.4875 61413TIP3 OH294301 8.306 1.826 12.993 0.3627 -0.1112 0.0785 61413TIP3 H194302 8.270 1.857 13.076 0.8395 -0.7748 0.5428 61413TIP3 H294303 8.230 1.797 12.942 0.1563 -0.6691 0.6946 61414TIP3 OH294304 3.734 1.110 11.522 -0.2174 -0.1239 -0.1863 61414TIP3 H194305 3.685 1.028 11.523 -0.4517 0.0221 0.2631 61414TIP3 H294306 3.701 1.160 11.596 0.6315 -0.0391 0.1504 61415TIP3 OH294307 3.031 9.410 14.807 -0.3213 -0.5053 -0.3867 61415TIP3 H194308 2.950 9.459 14.823 1.2315 1.8041 1.0550 61415TIP3 H294309 3.037 9.349 14.881 -0.1167 0.2246 0.2035 61416TIP3 OH294310 2.414 6.641 13.881 -0.2983 -0.1558 0.4080 61416TIP3 H194311 2.486 6.592 13.841 0.3665 -0.9952 2.4914 61416TIP3 H294312 2.375 6.690 13.809 1.4069 -0.8492 -1.0563 61417TIP3 OH294313 10.078 9.073 14.971 -0.1825 0.8118 0.1024 61417TIP3 H194314 10.158 9.104 15.013 -0.1592 -0.7757 1.2854 61417TIP3 H294315 10.107 9.005 14.910 -0.7536 -1.2743 2.0462 61418TIP3 OH294316 6.351 6.560 14.418 0.7052 0.1960 0.4734 61418TIP3 H194317 6.278 6.503 14.444 0.4745 -0.0154 -0.5701 61418TIP3 H294318 6.413 6.501 14.376 0.4487 0.7068 -0.6575 61419TIP3 OH294319 4.616 4.331 10.216 0.6310 0.3488 0.0218 61419TIP3 H194320 4.646 4.408 10.168 -0.2863 0.0168 -1.1162 61419TIP3 H294321 4.585 4.271 10.148 -1.4303 0.1757 1.0542 61420TIP3 OH294322 4.302 3.787 13.704 -0.0930 -0.3113 0.4626 61420TIP3 H194323 4.291 3.864 13.648 -0.9562 -1.2174 -0.6878 61420TIP3 H294324 4.370 3.811 13.767 1.2963 0.5906 -1.2984 61421TIP3 OH294325 11.259 2.627 13.429 0.2502 -0.2074 0.5987 61421TIP3 H194326 11.323 2.563 13.398 2.8622 1.8464 1.3094 61421TIP3 H294327 11.217 2.659 13.349 2.6302 0.7696 -0.3886 61422TIP3 OH294328 5.931 5.683 16.206 -1.0520 -0.4374 -0.2907 61422TIP3 H194329 5.918 5.689 16.111 0.5770 0.0750 -0.5073 61422TIP3 H294330 5.938 5.774 16.235 0.0940 -0.6288 0.0634 61423TIP3 OH294331 1.931 6.058 10.188 -0.5058 0.0866 0.1132 61423TIP3 H194332 1.931 6.036 10.094 -1.7479 -1.3287 0.4074 61423TIP3 H294333 1.998 6.126 10.196 1.4960 -1.5858 -1.3750 61424TIP3 OH294334 4.457 1.501 13.724 -0.2515 0.5767 -0.0890 61424TIP3 H194335 4.496 1.589 13.729 -3.7329 2.3431 -0.4583 61424TIP3 H294336 4.374 1.510 13.772 -1.3489 -2.1335 -1.3117 61425TIP3 OH294337 8.471 3.006 15.103 -0.4575 0.0041 0.8478 61425TIP3 H194338 8.556 2.963 15.095 -0.1411 0.5442 1.1936 61425TIP3 H294339 8.438 2.978 15.188 -0.4539 0.0926 0.8780 61426TIP3 OH294340 2.169 11.357 9.779 0.2857 -0.2656 -0.5856 61426TIP3 H194341 2.192 11.380 9.869 -0.5935 2.2310 -0.9052 61426TIP3 H294342 2.244 11.384 9.727 1.0628 -2.3053 -0.5852 61427TIP3 OH294343 8.583 0.357 7.747 0.3973 0.0782 0.3690 61427TIP3 H194344 8.671 0.342 7.782 0.2677 1.7926 1.5800 61427TIP3 H294345 8.596 0.412 7.670 0.4504 -0.6560 -0.1518 61428TIP3 OH294346 5.371 4.135 14.173 -0.6070 0.1144 -0.6340 61428TIP3 H194347 5.336 4.061 14.123 0.0518 -2.7399 2.7283 61428TIP3 H294348 5.463 4.139 14.147 -0.7371 -0.0016 -1.1220 61429TIP3 OH294349 2.827 8.289 12.232 0.1533 -0.5816 0.2212 61429TIP3 H194350 2.759 8.263 12.169 -1.9745 0.9342 1.7454 61429TIP3 H294351 2.783 8.285 12.317 1.7500 1.2385 1.2015 61430TIP3 OH294352 5.308 5.087 10.468 0.1903 -0.1868 -0.6073 61430TIP3 H194353 5.256 5.131 10.536 -0.0651 -0.6024 -0.5329 61430TIP3 H294354 5.264 5.004 10.454 -0.2259 0.2349 -1.8689 61431TIP3 OH294355 1.588 3.972 10.286 0.1588 0.0714 0.0398 61431TIP3 H194356 1.643 3.962 10.363 1.5827 -0.9155 -1.0555 61431TIP3 H294357 1.643 4.019 10.223 -0.6919 0.1500 -0.6721 61432TIP3 OH294358 9.154 10.764 7.940 1.2912 0.0958 -0.5573 61432TIP3 H194359 9.064 10.793 7.950 2.0147 2.2154 0.3847 61432TIP3 H294360 9.154 10.710 7.861 -0.8493 -0.3165 -0.3205 61433TIP3 OH294361 6.331 6.823 10.419 -0.1706 -0.1216 0.0718 61433TIP3 H194362 6.355 6.759 10.486 -0.7173 0.0765 0.4748 61433TIP3 H294363 6.294 6.772 10.348 -0.1581 -0.2932 0.1877 61434TIP3 OH294364 2.121 6.730 12.306 0.0906 -0.4714 -0.1072 61434TIP3 H194365 2.161 6.816 12.314 0.6000 -0.7736 0.8777 61434TIP3 H294366 2.195 6.669 12.312 -0.1852 -0.9732 -1.4495 61435TIP3 OH294367 5.678 6.928 14.318 -0.4141 0.0146 -0.2693 61435TIP3 H194368 5.599 6.950 14.267 -0.4335 1.5355 0.3591 61435TIP3 H294369 5.729 6.872 14.259 -1.4380 -0.0699 -1.1224 61436TIP3 OH294370 5.033 11.389 10.563 -0.0255 0.7782 -0.1886 61436TIP3 H194371 5.079 11.455 10.511 -0.5664 -0.4280 -2.3092 61436TIP3 H294372 4.948 11.379 10.520 0.2206 -1.6101 -0.2765 61437TIP3 OH294373 2.547 1.501 14.210 0.1785 0.1614 -0.5200 61437TIP3 H194374 2.460 1.543 14.209 -0.8398 -1.8094 0.3908 61437TIP3 H294375 2.566 1.486 14.117 0.1936 1.8024 -0.8206 61438TIP3 OH294376 8.715 7.754 8.392 -0.0149 -0.2090 -0.2990 61438TIP3 H194377 8.694 7.733 8.483 0.3539 -1.6539 -0.5064 61438TIP3 H294378 8.689 7.845 8.381 0.1584 0.0674 1.3159 61439TIP3 OH294379 5.558 5.238 15.289 0.1750 0.0482 0.3368 61439TIP3 H194380 5.515 5.310 15.334 0.2338 -0.4379 1.1937 61439TIP3 H294381 5.651 5.257 15.296 0.2414 2.4490 -3.7109 61440TIP3 OH294382 0.072 4.371 9.069 -0.9011 0.4901 -0.3164 61440TIP3 H194383 -0.005 4.314 9.062 -1.6119 1.5051 -1.1346 61440TIP3 H294384 0.103 4.381 8.979 -2.5252 3.6319 -0.6656 61441TIP3 OH294385 7.151 0.039 9.899 0.0581 0.3042 -0.2324 61441TIP3 H194386 7.114 0.110 9.951 -0.2076 -0.0421 0.0538 61441TIP3 H294387 7.086 0.025 9.830 0.1465 0.3889 -0.3331 61442TIP3 OH294388 4.206 5.740 10.019 -0.0277 -0.1161 1.0161 61442TIP3 H194389 4.128 5.701 9.980 0.1263 -0.2884 0.8800 61442TIP3 H294390 4.250 5.783 9.946 -1.1069 1.8776 1.4382 61443TIP3 OH294391 6.289 4.760 15.877 -0.0442 0.3623 -0.6119 61443TIP3 H194392 6.309 4.853 15.866 -0.6298 0.4774 -0.7222 61443TIP3 H294393 6.194 4.754 15.864 0.1920 -0.4868 -2.3279 61444TIP3 OH294394 5.869 4.275 7.933 0.2231 0.4434 0.0276 61444TIP3 H194395 5.848 4.246 8.022 -1.1212 0.1323 -0.3660 61444TIP3 H294396 5.804 4.342 7.913 1.1710 1.2757 -0.3512 61445TIP3 OH294397 3.611 8.644 14.258 0.3996 -0.1150 -0.0139 61445TIP3 H194398 3.688 8.587 14.267 1.0685 0.1408 -2.9341 61445TIP3 H294399 3.602 8.656 14.163 -4.0567 -1.1985 0.0650 61446TIP3 OH294400 6.642 4.301 14.248 -0.0200 -0.0726 0.0029 61446TIP3 H194401 6.581 4.263 14.311 -0.6691 1.2933 0.2336 61446TIP3 H294402 6.619 4.260 14.165 -1.5298 0.6826 0.0165 61447TIP3 OH294403 3.201 5.343 8.484 -0.4440 -0.6340 -0.0238 61447TIP3 H194404 3.286 5.316 8.451 -0.8931 -1.8005 -0.2890 61447TIP3 H294405 3.145 5.347 8.406 -0.2569 1.7920 -0.1019 61448TIP3 OH294406 5.065 3.062 14.724 0.0537 -0.1841 -0.5535 61448TIP3 H194407 5.065 3.140 14.668 -0.0570 -0.5203 -1.0363 61448TIP3 H294408 5.138 3.075 14.784 0.2833 0.1083 -0.8909 61449TIP3 OH294409 7.633 6.200 11.645 -0.2659 -0.0184 -0.0109 61449TIP3 H194410 7.656 6.140 11.716 1.7002 -0.5559 -1.0334 61449TIP3 H294411 7.623 6.285 11.688 0.7271 -0.3662 0.9721 61450TIP3 OH294412 9.930 2.194 14.633 -0.2410 0.1660 -0.4097 61450TIP3 H194413 9.957 2.141 14.558 -0.3644 0.1936 -0.4740 61450TIP3 H294414 9.834 2.185 14.636 -0.0868 -1.6785 1.0929 61451TIP3 OH294415 6.310 0.399 11.768 0.4699 0.0031 0.6691 61451TIP3 H194416 6.307 0.487 11.805 2.0565 0.7963 -0.9619 61451TIP3 H294417 6.392 0.396 11.719 -1.5479 -0.8220 -3.0146 61452TIP3 OH294418 8.231 11.276 9.977 0.0266 -0.0406 0.4428 61452TIP3 H194419 8.159 11.332 9.950 1.6470 1.7992 -0.3088 61452TIP3 H294420 8.237 11.210 9.908 2.4039 3.0201 -2.6164 61453TIP3 OH294421 4.970 5.769 13.948 -0.5023 -0.4763 0.4768 61453TIP3 H194422 4.912 5.767 14.024 -0.4114 -1.9619 0.5405 61453TIP3 H294423 4.982 5.677 13.924 -0.2297 -0.0666 -1.1175 61454TIP3 OH294424 4.399 10.758 12.288 0.8973 0.4847 -0.0354 61454TIP3 H194425 4.339 10.810 12.235 1.2225 -0.3741 -1.3097 61454TIP3 H294426 4.483 10.803 12.279 1.0485 0.0986 -0.6455 61455TIP3 OH294427 11.419 11.397 14.623 -0.0650 -0.0115 -0.2460 61455TIP3 H194428 11.478 11.325 14.643 0.3615 0.6870 1.1113 61455TIP3 H294429 11.395 11.383 14.531 1.7704 -0.6216 -0.6713 61456TIP3 OH294430 3.599 7.648 12.497 0.0071 -0.6742 -0.0839 61456TIP3 H194431 3.691 7.621 12.505 0.7712 2.1374 2.6540 61456TIP3 H294432 3.588 7.664 12.403 3.0233 0.7977 -0.3425 61457TIP3 OH294433 3.077 3.232 10.904 -0.6202 -0.3970 0.1047 61457TIP3 H194434 3.093 3.157 10.847 -1.3972 -0.3291 -0.2231 61457TIP3 H294435 2.982 3.231 10.919 -0.5889 0.2967 0.4011 61458TIP3 OH294436 10.098 7.951 12.153 -0.0747 -0.8840 -0.0025 61458TIP3 H194437 10.084 7.868 12.198 -1.3622 -0.4739 0.3908 61458TIP3 H294438 10.048 8.015 12.204 0.1024 -0.0431 -0.8489 61459TIP3 OH294439 11.309 11.246 11.343 0.3616 0.1489 -0.2072 61459TIP3 H194440 11.373 11.296 11.393 1.1352 -0.9339 -0.0860 61459TIP3 H294441 11.345 11.242 11.254 -0.0878 0.4643 -0.4098 61460TIP3 OH294442 5.316 8.137 7.936 -0.2886 -0.1807 -0.6636 61460TIP3 H194443 5.309 8.233 7.945 -0.2304 -0.3685 2.4054 61460TIP3 H294444 5.238 8.113 7.886 -0.9338 1.3642 -0.4854 61461TIP3 OH294445 10.404 1.258 12.942 -0.3501 0.2178 0.4810 61461TIP3 H194446 10.311 1.252 12.921 -0.6067 -1.0596 1.7607 61461TIP3 H294447 10.443 1.310 12.872 -1.6780 -0.9279 -1.1528 61462TIP3 OH294448 8.275 10.111 14.378 -0.2544 0.8118 0.1468 61462TIP3 H194449 8.186 10.120 14.412 0.0514 0.2127 1.1387 61462TIP3 H294450 8.268 10.049 14.305 -0.5222 0.1363 0.7422 61463TIP3 OH294451 8.518 9.256 12.184 0.2597 0.3905 0.1418 61463TIP3 H194452 8.611 9.251 12.208 0.4200 2.1696 0.0616 61463TIP3 H294453 8.482 9.172 12.209 2.1104 -0.7560 -0.7726 61464TIP3 OH294454 4.321 10.493 13.928 -0.0901 -0.4290 -0.3910 61464TIP3 H194455 4.330 10.572 13.981 -0.6377 0.9178 -2.2437 61464TIP3 H294456 4.227 10.474 13.928 -0.0809 -0.4840 -0.7839 61465TIP3 OH294457 0.720 0.865 10.922 0.8175 -0.2408 -0.7153 61465TIP3 H194458 0.645 0.924 10.931 0.3433 -0.5722 -2.1632 61465TIP3 H294459 0.787 0.918 10.878 0.6404 -0.5678 -1.3896 61466TIP3 OH294460 8.625 4.835 9.061 -0.4371 0.1854 0.0854 61466TIP3 H194461 8.564 4.870 9.125 -0.1637 0.4639 0.2018 61466TIP3 H294462 8.694 4.902 9.055 -0.6169 0.3155 -0.7291 61467TIP3 OH294463 3.270 5.226 14.711 0.0529 -0.5745 0.6218 61467TIP3 H194464 3.331 5.298 14.695 0.7490 -1.2572 0.1231 61467TIP3 H294465 3.301 5.186 14.792 -0.7297 0.0714 1.2597 61468TIP3 OH294466 0.022 10.077 9.061 -0.0016 0.2511 -0.5315 61468TIP3 H194467 0.041 10.030 9.142 -0.5554 1.3315 0.2589 61468TIP3 H294468 -0.059 10.126 9.080 0.3323 1.1915 -1.4342 61469TIP3 OH294469 4.998 8.940 14.369 0.7542 0.1746 0.7587 61469TIP3 H194470 5.090 8.953 14.347 0.6419 -0.9477 -0.4775 61469TIP3 H294471 4.966 8.879 14.303 -0.9528 0.7659 0.9951 61470TIP3 OH294472 6.435 9.502 8.141 0.1318 -0.1222 0.1714 61470TIP3 H194473 6.417 9.594 8.121 -0.2197 0.0237 1.1175 61470TIP3 H294474 6.530 9.499 8.154 0.3604 -0.2021 -1.3514 61471TIP3 OH294475 1.833 1.375 8.801 0.0043 -0.4744 0.3966 61471TIP3 H194476 1.915 1.404 8.760 -1.3324 2.4494 -0.4579 61471TIP3 H294477 1.841 1.403 8.892 -0.2172 0.3589 0.1762 61472TIP3 OH294478 6.435 4.655 13.272 0.2710 0.2286 -0.2238 61472TIP3 H194479 6.480 4.636 13.190 0.9726 1.3176 -0.1123 61472TIP3 H294480 6.397 4.571 13.299 0.3214 -0.2131 -1.4780 61473TIP3 OH294481 8.608 9.173 8.069 -0.5607 -0.3425 0.5595 61473TIP3 H194482 8.526 9.213 8.039 -1.6975 -3.0440 -0.2592 61473TIP3 H294483 8.675 9.237 8.047 -2.0684 0.5085 -2.1056 61474TIP3 OH294484 10.835 11.545 10.134 0.4860 -0.8953 0.4516 61474TIP3 H194485 10.812 11.611 10.200 0.7018 -0.5061 0.1432 61474TIP3 H294486 10.783 11.468 10.157 -1.9855 0.2715 -0.8267 61475TIP3 OH294487 6.256 3.861 13.193 -0.6573 0.0241 -0.1929 61475TIP3 H194488 6.265 3.768 13.209 -1.0405 0.0695 0.2970 61475TIP3 H294489 6.209 3.867 13.109 -2.5141 -0.2455 0.7908 61476TIP3 OH294490 9.132 4.457 11.747 -0.2023 0.0784 0.5635 61476TIP3 H194491 9.227 4.470 11.753 -0.1676 1.0074 -1.4364 61476TIP3 H294492 9.101 4.529 11.694 -1.7160 -1.5511 -0.8901 61477TIP3 OH294493 0.383 3.715 14.159 0.0521 0.0998 0.6534 61477TIP3 H194494 0.417 3.627 14.174 -0.0901 -0.1954 -0.6410 61477TIP3 H294495 0.295 3.702 14.125 0.4118 0.6920 -0.5413 61478TIP3 OH294496 10.229 2.950 12.927 -0.3861 0.1317 0.2244 61478TIP3 H194497 10.294 2.954 12.857 -0.4359 0.0655 0.1746 61478TIP3 H294498 10.251 2.871 12.976 -0.0174 0.4675 0.6119 61479TIP3 OH294499 6.471 4.180 14.446 -0.4182 0.7488 0.2860 61479TIP3 H194500 6.490 4.102 14.498 0.2428 0.2690 -0.6564 61479TIP3 H294501 6.390 4.214 14.484 -1.5105 -1.1825 -0.1675 61480TIP3 OH294502 3.459 6.794 13.886 0.2442 -0.5401 0.1270 61480TIP3 H194503 3.498 6.712 13.854 -0.6741 -0.4995 -1.1695 61480TIP3 H294504 3.530 6.858 13.882 0.9360 -1.2157 1.0293 61481TIP3 OH294505 8.857 5.995 12.610 -0.0092 0.1174 0.6025 61481TIP3 H194506 8.841 5.988 12.516 0.9631 -1.3402 0.5179 61481TIP3 H294507 8.861 6.089 12.627 2.1060 0.4235 -1.2490 61482TIP3 OH294508 2.900 4.072 11.152 -0.2715 0.0542 0.1990 61482TIP3 H194509 2.840 4.001 11.129 -0.1786 0.4533 -1.4702 61482TIP3 H294510 2.942 4.095 11.069 1.1630 0.7329 1.0802 61483TIP3 OH294511 4.530 5.142 13.636 -0.1430 -0.0081 -0.1794 61483TIP3 H194512 4.543 5.156 13.730 -0.2549 0.7909 -0.2712 61483TIP3 H294513 4.448 5.093 13.630 -0.4626 0.4807 0.1181 61484TIP3 OH294514 3.796 2.785 14.567 -0.1849 -0.2383 -0.2048 61484TIP3 H194515 3.734 2.736 14.620 -0.8722 -0.0900 -0.8482 61484TIP3 H294516 3.774 2.762 14.477 -0.0729 0.7150 -0.4895 61485TIP3 OH294517 11.041 6.347 13.471 -0.7120 0.4073 0.0971 61485TIP3 H194518 10.975 6.289 13.507 -0.1729 -0.5518 -0.3945 61485TIP3 H294519 11.117 6.335 13.527 -0.0571 -0.6553 -0.9623 61486TIP3 OH294520 5.249 6.594 11.488 -0.2076 0.5403 -0.0237 61486TIP3 H194521 5.222 6.573 11.577 1.0177 0.5999 0.3822 61486TIP3 H294522 5.323 6.655 11.499 1.4950 -1.2248 -0.9932 61487TIP3 OH294523 0.912 8.460 8.141 -0.2781 0.2330 0.4083 61487TIP3 H194524 0.987 8.471 8.199 -0.1879 -1.2870 0.6327 61487TIP3 H294525 0.914 8.367 8.116 -1.6827 0.3134 -0.1247 61488TIP3 OH294526 11.032 6.461 11.907 -0.5393 -0.2812 -0.3481 61488TIP3 H194527 11.073 6.380 11.876 -1.0771 0.1092 -2.2258 61488TIP3 H294528 11.104 6.523 11.915 -0.3899 -0.3620 -0.9835 61489TIP3 OH294529 2.673 8.085 13.502 0.0489 0.5822 -0.5296 61489TIP3 H194530 2.643 8.053 13.587 0.1640 0.6676 -0.4582 61489TIP3 H294531 2.653 8.013 13.442 -3.8138 2.0180 -1.2231 61490TIP3 OH294532 8.698 8.823 14.771 -0.0367 -0.1856 0.1038 61490TIP3 H194533 8.711 8.757 14.704 3.4916 1.1504 -0.7417 61490TIP3 H294534 8.758 8.798 14.842 -1.0503 0.3688 1.1935 61491TIP3 OH294535 11.123 6.226 12.330 0.0337 -0.3693 0.0715 61491TIP3 H194536 11.172 6.304 12.305 -1.0658 0.4742 0.4602 61491TIP3 H294537 11.089 6.245 12.417 -1.5578 -0.6183 -0.4518 61492TIP3 OH294538 2.631 4.454 7.897 -0.1620 0.4647 0.1822 61492TIP3 H194539 2.549 4.500 7.912 0.1832 0.2285 3.3025 61492TIP3 H294540 2.698 4.511 7.935 0.9728 -0.0257 -0.9917 61493TIP3 OH294541 6.529 1.561 8.909 -0.3158 0.1270 0.2631 61493TIP3 H194542 6.528 1.484 8.853 -1.6464 0.1472 0.2275 61493TIP3 H294543 6.581 1.535 8.985 1.8429 0.2252 -1.0997 61494TIP3 OH294544 4.141 8.489 14.120 0.0560 0.0861 -0.0578 61494TIP3 H194545 4.140 8.484 14.215 0.4237 0.4013 -0.0318 61494TIP3 H294546 4.218 8.440 14.094 -0.4620 -0.6418 -0.2445 61495TIP3 OH294547 2.745 8.824 9.861 0.1831 -0.4206 -0.0912 61495TIP3 H194548 2.698 8.787 9.787 -1.4897 -1.3153 1.3297 61495TIP3 H294549 2.809 8.756 9.884 -0.2824 -0.7871 0.1518 61496TIP3 OH294550 3.860 2.262 11.322 -0.0778 0.0715 0.6850 61496TIP3 H194551 3.878 2.215 11.240 2.9448 1.0031 0.6813 61496TIP3 H294552 3.765 2.262 11.329 -0.3734 -1.6599 -1.8635 61497TIP3 OH294553 4.713 0.379 8.561 0.4079 -0.6040 0.2100 61497TIP3 H194554 4.777 0.429 8.613 -1.3524 0.6563 1.2597 61497TIP3 H294555 4.696 0.300 8.613 -0.0237 -0.1980 0.6915 61498TIP3 OH294556 7.617 7.307 14.428 0.0289 -0.0384 -0.0805 61498TIP3 H194557 7.608 7.399 14.404 1.3629 0.0302 -0.3973 61498TIP3 H294558 7.679 7.308 14.502 -0.0809 -0.6655 0.0233 61499TIP3 OH294559 11.191 7.602 8.231 0.5670 -0.2165 0.2680 61499TIP3 H194560 11.163 7.691 8.249 0.4637 0.2572 -1.9120 61499TIP3 H294561 11.118 7.548 8.260 0.3891 0.4367 1.0752 61500TIP3 OH294562 1.779 11.174 14.054 -0.0012 -0.3321 -0.7225 61500TIP3 H194563 1.727 11.231 14.110 0.3666 -0.7630 0.0682 61500TIP3 H294564 1.783 11.220 13.970 -1.4581 -0.1853 -0.7327 61501TIP3 OH294565 8.044 7.136 10.754 0.0928 -0.1340 -0.2432 61501TIP3 H194566 7.951 7.150 10.771 -0.0202 -1.3058 0.2204 61501TIP3 H294567 8.089 7.187 10.821 -0.2964 -1.9493 1.4860 61502TIP3 OH294568 6.857 7.315 15.682 0.0076 -0.2119 -0.3342 61502TIP3 H194569 6.863 7.396 15.732 -1.5454 0.2617 -0.8504 61502TIP3 H294570 6.896 7.335 15.597 1.8306 -0.7582 0.3142 61503TIP3 OH294571 6.495 4.665 15.723 -0.3269 -0.4236 0.0973 61503TIP3 H194572 6.420 4.686 15.779 -0.8737 -2.5521 0.2546 61503TIP3 H294573 6.564 4.641 15.784 0.3169 0.9125 -0.0722 61504TIP3 OH294574 5.236 2.280 9.631 0.2245 0.6851 0.0764 61504TIP3 H194575 5.179 2.245 9.563 0.7147 1.6641 -0.8686 61504TIP3 H294576 5.323 2.244 9.611 -0.1368 -1.4616 1.9803 61505TIP3 OH294577 6.660 4.951 10.365 -0.0239 0.3232 -0.4643 61505TIP3 H194578 6.668 5.041 10.395 0.8260 -0.4694 1.9802 61505TIP3 H294579 6.689 4.952 10.274 -0.1608 2.5102 -0.5164 61506TIP3 OH294580 9.666 2.149 9.832 0.5958 -0.0216 -0.1998 61506TIP3 H194581 9.606 2.088 9.873 1.2259 1.0847 2.5845 61506TIP3 H294582 9.740 2.096 9.804 -0.6019 -1.0491 -1.5458 61507TIP3 OH294583 1.524 1.683 11.899 -0.0615 -0.1947 0.2128 61507TIP3 H194584 1.452 1.745 11.915 -0.0616 -0.0122 -0.4854 61507TIP3 H294585 1.485 1.597 11.914 -0.1127 -0.0502 0.9952 61508TIP3 OH294586 10.763 0.197 10.701 0.3512 0.4944 0.0868 61508TIP3 H194587 10.729 0.124 10.650 1.4476 2.0449 -3.1631 61508TIP3 H294588 10.824 0.157 10.764 -0.9391 -1.5111 0.1309 61509TIP3 OH294589 5.679 6.266 13.484 0.0039 -0.3784 0.5750 61509TIP3 H194590 5.682 6.173 13.460 -0.7666 0.1891 -2.0623 61509TIP3 H294591 5.758 6.304 13.447 -0.1880 0.2094 0.7479 61510TIP3 OH294592 5.433 9.189 12.350 -0.0916 0.2546 -0.4387 61510TIP3 H194593 5.483 9.148 12.279 -0.5583 -0.9927 -0.0679 61510TIP3 H294594 5.344 9.158 12.338 0.0648 -1.1351 1.4964 61511TIP3 OH294595 1.605 3.830 13.831 0.6876 -0.1090 -0.0937 61511TIP3 H194596 1.602 3.863 13.921 -0.0109 0.2465 -0.2351 61511TIP3 H294597 1.687 3.782 13.826 0.0322 -1.4536 1.1956 61512TIP3 OH294598 7.877 0.987 9.510 -0.3431 -0.2517 -0.1845 61512TIP3 H194599 7.853 0.943 9.592 0.6446 -0.2450 0.1197 61512TIP3 H294600 7.796 0.988 9.459 -1.4511 1.3658 1.4988 61513TIP3 OH294601 4.882 0.156 12.288 0.0465 -0.4433 -0.7257 61513TIP3 H194602 4.895 0.065 12.264 0.2883 -0.7624 0.5655 61513TIP3 H294603 4.958 0.179 12.341 -0.1617 0.4246 -0.7774 61514TIP3 OH294604 5.425 11.178 14.863 -0.1222 -0.5978 -0.6212 61514TIP3 H194605 5.469 11.113 14.809 0.9931 0.2716 -0.7782 61514TIP3 H294606 5.383 11.126 14.933 0.6682 -1.4863 -0.7837 61515TIP3 OH294607 0.192 4.115 13.574 -0.3156 -0.2545 0.4117 61515TIP3 H194608 0.178 4.174 13.649 -1.4178 -0.6048 0.4970 61515TIP3 H294609 0.115 4.059 13.573 0.8157 -1.8852 0.4778 61516TIP3 OH294610 0.536 10.274 11.829 -0.2028 -0.3228 -0.4002 61516TIP3 H194611 0.489 10.242 11.906 1.9674 1.0565 1.6216 61516TIP3 H294612 0.610 10.213 11.819 0.7823 0.7646 0.0391 61517TIP3 OH294613 6.806 9.341 12.319 -0.5771 -0.4287 0.2144 61517TIP3 H194614 6.732 9.306 12.368 -2.6945 0.9683 -1.7898 61517TIP3 H294615 6.862 9.382 12.385 -2.1971 -0.4726 1.6651 61518TIP3 OH294616 8.332 10.892 13.443 0.2986 -0.5741 0.4418 61518TIP3 H194617 8.353 10.932 13.358 0.5703 -1.4113 0.0987 61518TIP3 H294618 8.395 10.820 13.451 -0.4661 -1.2141 0.8150 61519TIP3 OH294619 11.422 2.058 8.490 0.0222 -0.0452 0.0048 61519TIP3 H194620 11.352 2.052 8.556 0.9343 -0.6667 0.9475 61519TIP3 H294621 11.479 2.128 8.523 1.5849 -1.7056 1.0041 61520TIP3 OH294622 1.137 0.014 10.874 0.6953 0.4392 -0.0738 61520TIP3 H194623 1.054 0.046 10.907 -0.8831 -1.9721 -1.3848 61520TIP3 H294624 1.186 -0.014 10.951 -1.0056 -0.9055 0.5558 61521TIP3 OH294625 6.463 5.056 11.864 0.3754 -0.0810 -0.5271 61521TIP3 H194626 6.421 5.017 11.787 0.0733 0.7211 -0.7808 61521TIP3 H294627 6.521 5.124 11.828 -0.3098 0.7949 -0.0282 61522TIP3 OH294628 6.319 1.134 10.651 -0.6392 0.2891 -0.2415 61522TIP3 H194629 6.259 1.155 10.723 -2.4434 -0.4772 -1.4454 61522TIP3 H294630 6.386 1.079 10.692 -1.5007 0.0518 0.9255 61523TIP3 OH294631 2.035 9.821 8.428 0.5036 0.1987 -0.3391 61523TIP3 H194632 1.947 9.859 8.426 0.8870 1.1633 0.3985 61523TIP3 H294633 2.061 9.828 8.520 0.8212 -1.3548 -0.2807 61524TIP3 OH294634 7.227 1.926 12.847 -0.2570 0.3024 0.3693 61524TIP3 H194635 7.218 1.855 12.783 -0.2412 0.9267 -0.3326 61524TIP3 H294636 7.235 1.881 12.931 -1.4949 -0.4963 0.0805 61525TIP3 OH294637 1.566 8.011 11.693 -0.8395 -0.0485 -0.2274 61525TIP3 H194638 1.542 8.091 11.738 -1.2630 -0.1149 -0.3349 61525TIP3 H294639 1.625 8.040 11.623 -0.7999 0.1416 -0.1139 61526TIP3 OH294640 3.048 1.169 7.226 0.5764 0.1211 -0.1747 61526TIP3 H194641 3.104 1.242 7.202 -0.3691 1.7807 2.2812 61526TIP3 H294642 3.109 1.101 7.257 1.3515 1.0106 0.2832 61527TIP3 OH294643 8.380 7.152 12.386 0.2567 0.2066 0.1625 61527TIP3 H194644 8.428 7.156 12.303 -0.0049 0.5131 0.0234 61527TIP3 H294645 8.348 7.241 12.399 -1.1906 -0.2136 -0.2945 61528TIP3 OH294646 8.007 9.441 12.592 -0.3652 0.8034 0.1986 61528TIP3 H194647 8.026 9.348 12.604 0.8510 0.9619 -0.3362 61528TIP3 H294648 7.914 9.444 12.572 -0.2591 -0.3892 -0.5802 61529TIP3 OH294649 1.572 6.191 10.615 -0.4546 -0.1435 0.1317 61529TIP3 H194650 1.653 6.169 10.661 -1.0756 -0.4796 1.1103 61529TIP3 H294651 1.514 6.117 10.632 -0.3268 -0.8830 -2.2725 61530TIP3 OH294652 2.739 7.758 12.232 0.2107 -0.1843 -0.3265 61530TIP3 H194653 2.680 7.832 12.217 -0.0738 -0.4270 -0.4296 61530TIP3 H294654 2.745 7.752 12.328 -0.8998 -0.9000 -0.2864 61531TIP3 OH294655 5.655 2.279 13.615 -0.4677 0.2772 0.2878 61531TIP3 H194656 5.720 2.319 13.557 -2.1243 1.7018 -0.6693 61531TIP3 H294657 5.600 2.226 13.557 -0.5847 -0.4030 0.9946 61532TIP3 OH294658 2.804 2.990 9.045 -0.0155 0.0356 -0.3045 61532TIP3 H194659 2.723 3.036 9.068 0.2966 1.6196 -2.0959 61532TIP3 H294660 2.872 3.035 9.096 -0.0777 -0.4203 0.1891 61533TIP3 OH294661 9.675 7.846 14.334 -0.3958 0.3405 -0.3887 61533TIP3 H194662 9.632 7.831 14.250 -1.5298 1.2862 -0.0035 61533TIP3 H294663 9.686 7.758 14.371 0.1065 -0.0849 -1.4964 61534TIP3 OH294664 6.674 6.104 14.896 -0.3451 0.2708 -0.8736 61534TIP3 H194665 6.732 6.172 14.862 -0.9127 0.5070 -1.4049 61534TIP3 H294666 6.600 6.152 14.934 0.1881 0.0051 0.5777 61535TIP3 OH294667 4.569 10.688 14.495 -0.3274 -0.4940 -0.4585 61535TIP3 H194668 4.555 10.721 14.584 -0.6642 -0.4449 -0.5272 61535TIP3 H294669 4.571 10.592 14.505 1.5017 -0.4630 -0.1377 61536TIP3 OH294670 5.480 3.098 14.775 -0.3719 -0.3161 0.0205 61536TIP3 H194671 5.574 3.093 14.794 0.0395 1.1163 -1.3888 61536TIP3 H294672 5.455 3.008 14.754 0.3342 -0.9703 1.7688 61537TIP3 OH294673 8.604 9.187 13.590 -0.6305 -0.5878 0.0386 61537TIP3 H194674 8.518 9.191 13.631 -1.2111 -1.9100 -0.9675 61537TIP3 H294675 8.592 9.231 13.505 0.5887 2.2575 1.2142 61538TIP3 OH294676 4.972 1.084 10.394 -0.1879 0.2461 -0.5473 61538TIP3 H194677 4.970 1.172 10.357 -0.3938 -0.4284 -2.2181 61538TIP3 H294678 4.912 1.088 10.468 1.0358 1.9097 0.4273 61539TIP3 OH294679 6.282 5.938 14.044 0.2231 -0.6154 -0.0616 61539TIP3 H194680 6.213 5.976 13.990 -0.4416 -1.8208 -0.0868 61539TIP3 H294681 6.318 5.867 13.991 1.2915 -0.1900 0.0727 61540TIP3 OH294682 8.280 4.333 11.961 -0.3842 -0.2031 -0.1530 61540TIP3 H194683 8.363 4.340 12.009 -0.0515 0.5357 -0.8056 61540TIP3 H294684 8.220 4.389 12.008 0.5415 2.3364 -1.7761 61541TIP3 OH294685 1.459 9.793 8.763 -0.0061 0.3528 -0.2197 61541TIP3 H194686 1.414 9.746 8.833 -0.0453 -0.3542 -0.7008 61541TIP3 H294687 1.501 9.724 8.711 3.3187 1.0303 1.2887 61542TIP3 OH294688 4.321 11.301 14.669 0.5603 0.3923 0.0375 61542TIP3 H194689 4.321 11.218 14.622 -0.2543 0.2837 0.2072 61542TIP3 H294690 4.413 11.319 14.687 0.7551 -0.4173 -0.1035 61543TIP3 OH294691 11.455 6.816 10.761 -0.3180 0.3283 0.6852 61543TIP3 H194692 11.406 6.772 10.692 0.6273 1.8661 -1.0585 61543TIP3 H294693 11.415 6.903 10.767 2.4079 1.8608 -1.2264 61544TIP3 OH294694 4.520 3.817 12.408 0.2428 0.1791 -0.6506 61544TIP3 H194695 4.475 3.779 12.333 1.3588 -0.9379 -0.7842 61544TIP3 H294696 4.464 3.795 12.483 -0.5172 0.6947 -1.0547 61545TIP3 OH294697 8.927 8.426 8.835 0.4638 0.3004 0.4037 61545TIP3 H194698 8.966 8.418 8.922 0.7060 1.2089 0.3872 61545TIP3 H294699 8.994 8.471 8.783 0.1465 0.1589 -0.1346 61546TIP3 OH294700 8.178 0.477 11.008 0.4987 0.0242 0.6063 61546TIP3 H194701 8.158 0.401 10.954 1.0200 -0.5887 1.2497 61546TIP3 H294702 8.248 0.522 10.960 -0.6057 0.7572 -0.3571 61547TIP3 OH294703 9.644 8.407 9.088 0.4384 -0.1742 -0.2584 61547TIP3 H194704 9.727 8.423 9.042 -0.1510 -1.0120 -1.6993 61547TIP3 H294705 9.622 8.491 9.128 2.0210 0.0424 0.2330 61548TIP3 OH294706 8.382 6.864 13.681 0.2671 0.0543 0.0725 61548TIP3 H194707 8.336 6.943 13.709 -0.1345 -0.0230 -0.3376 61548TIP3 H294708 8.474 6.888 13.678 0.1596 0.4671 0.0780 61549TIP3 OH294709 5.996 10.472 14.082 -0.3883 -0.1078 -0.1554 61549TIP3 H194710 6.028 10.385 14.103 -0.2730 -0.6560 -2.3755 61549TIP3 H294711 6.005 10.479 13.987 -0.2351 2.3932 -0.0238 61550TIP3 OH294712 6.592 5.181 10.485 -0.5370 0.6593 -0.3809 61550TIP3 H194713 6.591 5.277 10.488 0.2419 0.6697 2.0437 61550TIP3 H294714 6.545 5.155 10.564 0.6820 -0.9170 -0.1426 61551TIP3 OH294715 1.141 5.701 12.563 0.3801 -0.2190 0.6886 61551TIP3 H194716 1.181 5.655 12.636 -1.3460 -0.9293 1.2185 61551TIP3 H294717 1.215 5.729 12.509 1.6555 -0.1951 2.3764 61552TIP3 OH294718 3.172 1.144 9.830 -0.2183 0.0079 0.1380 61552TIP3 H194719 3.239 1.096 9.878 0.0092 0.3019 0.1206 61552TIP3 H294720 3.089 1.104 9.856 0.1406 -2.8716 -2.6409 61553TIP3 OH294721 0.782 11.431 10.065 0.2754 0.0354 -0.0621 61553TIP3 H194722 0.841 11.370 10.109 0.0281 -0.9282 -1.0263 61553TIP3 H294723 0.825 11.517 10.075 0.4596 -0.2143 1.5998 61554TIP3 OH294724 5.601 4.096 12.328 -0.0745 -0.3835 0.2226 61554TIP3 H194725 5.677 4.048 12.295 1.9268 1.7147 1.4840 61554TIP3 H294726 5.577 4.155 12.257 3.2891 3.0622 1.5828 61555TIP3 OH294727 7.644 0.930 8.757 0.3004 0.0736 -0.0179 61555TIP3 H194728 7.720 0.920 8.701 -1.2205 -1.7667 -1.9360 61555TIP3 H294729 7.579 0.973 8.702 -0.5325 0.2628 1.0704 61556TIP3 OH294730 7.930 10.376 10.571 0.0193 0.2301 -0.0426 61556TIP3 H194731 7.853 10.330 10.538 0.8611 -1.5318 0.3299 61556TIP3 H294732 7.920 10.374 10.666 0.5113 -0.0084 0.0084 61557TIP3 OH294733 5.949 3.749 13.092 0.1627 0.0474 -0.1796 61557TIP3 H194734 5.866 3.745 13.140 -0.4552 -2.4680 -1.2924 61557TIP3 H294735 5.932 3.702 13.010 2.4661 0.1620 -0.7904 61558TIP3 OH294736 6.548 11.207 13.251 -0.0029 -0.6677 0.3146 61558TIP3 H194737 6.550 11.211 13.347 -0.9793 1.3941 0.2908 61558TIP3 H294738 6.464 11.166 13.231 0.4352 -1.5961 0.3225 61559TIP3 OH294739 6.918 6.376 15.628 0.1525 -0.1784 0.8902 61559TIP3 H194740 6.902 6.416 15.714 -1.5558 1.7796 -0.2470 61559TIP3 H294741 6.970 6.441 15.581 -1.0793 -0.0542 -0.3714 61560TIP3 OH294742 6.007 5.400 16.207 -0.6481 -0.2272 0.2204 61560TIP3 H194743 5.991 5.493 16.221 -1.3274 -0.4171 0.7469 61560TIP3 H294744 6.101 5.394 16.186 -0.7495 0.6472 -0.5236 61561TIP3 OH294745 8.810 9.007 13.288 -0.7273 0.5184 -0.1948 61561TIP3 H194746 8.872 9.054 13.232 1.3365 -2.2013 -0.3649 61561TIP3 H294747 8.836 9.031 13.377 2.5229 -2.5557 -0.1178 61562TIP3 OH294748 3.182 4.283 10.632 0.2358 -0.0969 -0.2679 61562TIP3 H194749 3.257 4.333 10.601 0.2746 0.7712 1.1221 61562TIP3 H294750 3.108 4.343 10.623 -0.0259 -0.4065 -0.2078 61563TIP3 OH294751 6.628 1.081 13.497 0.3835 -0.0163 -0.3388 61563TIP3 H194752 6.712 1.051 13.529 0.2075 0.9054 1.0405 61563TIP3 H294753 6.629 1.175 13.509 -0.3919 0.1602 -1.4437 61564TIP3 OH294754 0.045 7.109 10.011 -0.1948 -0.3988 -0.5914 61564TIP3 H194755 0.091 7.193 10.012 0.8766 -0.9639 -0.5477 61564TIP3 H294756 0.095 7.053 10.070 -0.1032 -1.4561 -1.6296 61565TIP3 OH294757 6.375 5.806 15.440 -0.1757 0.2862 -0.0953 61565TIP3 H194758 6.340 5.808 15.350 -1.6023 -1.0716 0.3912 61565TIP3 H294759 6.379 5.898 15.465 0.8223 0.7397 -1.7498 61566TIP3 OH294760 10.620 4.411 13.510 0.1516 -0.0879 0.3431 61566TIP3 H194761 10.626 4.322 13.545 0.6519 0.3461 1.4114 61566TIP3 H294762 10.586 4.463 13.582 0.3398 0.6771 -0.1089 61567TIP3 OH294763 4.410 4.136 13.977 0.6202 -0.2760 0.3855 61567TIP3 H194764 4.378 4.050 13.949 -2.0055 1.2839 -1.8688 61567TIP3 H294765 4.335 4.177 14.020 1.1669 1.6358 -0.3737 61568TIP3 OH294766 10.856 11.052 11.904 -0.0283 0.2094 0.5692 61568TIP3 H194767 10.772 11.051 11.858 -0.1460 -1.0339 0.7995 61568TIP3 H294768 10.882 11.144 11.901 -1.0468 0.5041 -0.1311 61569TIP3 OH294769 10.056 8.414 12.015 -0.0402 -0.5628 0.3134 61569TIP3 H194770 10.029 8.342 11.958 -0.3338 0.5814 -1.0652 61569TIP3 H294771 9.980 8.430 12.071 -0.5303 -0.3875 -0.3785 61570TIP3 OH294772 4.327 4.205 15.134 -0.0291 -0.2777 0.0203 61570TIP3 H194773 4.323 4.126 15.081 -0.0059 -1.8385 2.1858 61570TIP3 H294774 4.287 4.180 15.217 2.5696 1.0390 1.8365 61571TIP3 OH294775 4.357 4.850 14.656 -0.4692 0.2361 -0.5908 61571TIP3 H194776 4.342 4.782 14.721 -0.6139 -0.4656 -1.3466 61571TIP3 H294777 4.451 4.869 14.662 -0.8295 1.7375 1.3152 61572TIP3 OH294778 5.013 11.031 13.944 0.0026 -0.0773 -0.1700 61572TIP3 H194779 5.003 11.043 13.849 1.3125 0.9649 -0.2012 61572TIP3 H294780 5.100 11.065 13.963 -1.2440 2.2268 1.8419 61573TIP3 OH294781 7.202 2.214 9.476 -0.5773 -0.5678 0.4428 61573TIP3 H194782 7.272 2.278 9.486 -0.5462 -0.5499 0.1158 61573TIP3 H294783 7.122 2.267 9.469 -0.4662 -0.5272 -0.6254 61574TIP3 OH294784 9.300 1.912 13.399 0.3330 -0.2871 0.1181 61574TIP3 H194785 9.268 1.830 13.435 -0.8119 0.0880 0.0021 61574TIP3 H294786 9.393 1.914 13.422 0.0394 -0.9145 1.4131 61575TIP3 OH294787 1.997 8.726 10.388 0.0464 0.0110 0.6723 61575TIP3 H194788 1.995 8.821 10.398 -2.6649 0.0615 0.2690 61575TIP3 H294789 2.027 8.712 10.298 -0.7980 0.5365 0.3034 61576TIP3 OH294790 1.664 0.491 11.429 0.0815 -0.1124 0.0435 61576TIP3 H194791 1.664 0.586 11.430 -3.3830 0.0032 -0.4123 61576TIP3 H294792 1.650 0.468 11.337 -1.0352 -0.9680 0.4005 61577TIP3 OH294793 4.785 7.278 9.185 0.1682 -0.3330 0.0546 61577TIP3 H194794 4.719 7.256 9.251 -0.1505 -0.9595 -0.4594 61577TIP3 H294795 4.853 7.211 9.196 0.3782 -0.1143 0.1045 61578TIP3 OH294796 3.776 8.500 13.273 0.3448 0.3526 -0.1738 61578TIP3 H194797 3.775 8.448 13.354 0.4080 -1.3635 -1.2268 61578TIP3 H294798 3.829 8.577 13.295 -1.9654 1.4257 2.2548 61579TIP3 OH294799 2.317 2.599 14.175 0.0764 -0.3049 -0.2171 61579TIP3 H194800 2.356 2.512 14.159 -1.4241 -1.0023 -0.2444 61579TIP3 H294801 2.372 2.638 14.243 0.8969 -1.1880 -0.3468 61580TIP3 OH294802 1.925 4.844 14.192 -0.4040 -0.6740 0.1620 61580TIP3 H194803 2.001 4.807 14.147 -1.4311 -2.1854 -0.3989 61580TIP3 H294804 1.883 4.899 14.127 -0.3180 -0.5866 0.1787 61581TIP3 OH294805 1.524 3.435 14.293 -0.0245 -0.4335 0.1340 61581TIP3 H194806 1.456 3.503 14.288 -1.2588 -1.6085 0.4751 61581TIP3 H294807 1.601 3.481 14.327 -0.4978 1.0309 -0.6818 61582TIP3 OH294808 7.816 10.135 11.495 0.2529 -0.6104 -0.4950 61582TIP3 H194809 7.876 10.077 11.449 0.0179 -0.8622 -0.4892 61582TIP3 H294810 7.769 10.077 11.556 1.2731 -0.1244 0.8101 61583TIP3 OH294811 11.316 1.966 12.671 -0.1422 -0.6773 -0.0357 61583TIP3 H194812 11.377 2.023 12.625 -1.2270 0.0392 -0.6306 61583TIP3 H294813 11.257 2.026 12.717 0.3787 -1.3636 1.6256 61584TIP3 OH294814 6.710 8.749 13.266 0.8349 -0.6562 0.6257 61584TIP3 H194815 6.789 8.780 13.222 0.9995 -1.0957 0.6061 61584TIP3 H294816 6.649 8.730 13.195 0.0045 1.4923 0.6929 61585TIP3 OH294817 3.868 8.100 10.814 -0.1575 -0.2879 0.4924 61585TIP3 H194818 3.905 8.015 10.838 -0.4475 0.1416 2.6732 61585TIP3 H294819 3.773 8.087 10.822 -0.2558 -0.0582 -0.2682 61586TIP3 OH294820 5.805 2.625 10.866 0.0880 0.0466 -0.3694 61586TIP3 H194821 5.755 2.552 10.901 -1.1147 1.5660 1.2643 61586TIP3 H294822 5.838 2.671 10.943 -1.4780 2.7361 -1.1549 61587TIP3 OH294823 11.489 1.402 15.064 -0.0032 -0.2231 -0.3508 61587TIP3 H194824 11.437 1.323 15.083 -1.4728 -0.1981 -3.5778 61587TIP3 H294825 11.437 1.474 15.100 0.2050 -0.5468 0.6091 61588TIP3 OH294826 6.714 2.882 12.492 -1.0350 0.0380 0.4187 61588TIP3 H194827 6.748 2.842 12.412 1.2393 0.1271 1.2848 61588TIP3 H294828 6.733 2.818 12.561 0.0347 1.3225 1.3669 61589TIP3 OH294829 1.115 10.103 8.465 0.1277 -0.0058 0.4085 61589TIP3 H194830 1.021 10.087 8.462 -0.2218 1.3884 2.0227 61589TIP3 H294831 1.130 10.136 8.554 2.0186 0.4928 -0.0652 61590TIP3 OH294832 3.155 9.261 10.485 0.0637 -0.0804 -0.4676 61590TIP3 H194833 3.158 9.327 10.415 1.0367 0.8484 0.4306 61590TIP3 H294834 3.190 9.306 10.562 0.6480 -1.6200 0.1900 61591TIP3 OH294835 0.002 7.058 14.883 -0.3190 0.3043 0.2756 61591TIP3 H194836 -0.061 6.998 14.924 0.3259 0.6552 1.8425 61591TIP3 H294837 0.066 7.076 14.951 -0.3712 2.6346 -0.1988 61592TIP3 OH294838 8.484 7.312 14.629 -0.2690 -0.0807 -0.4929 61592TIP3 H194839 8.471 7.279 14.718 -0.4478 1.3774 0.0455 61592TIP3 H294840 8.562 7.368 14.634 0.5083 -1.0038 -1.5579 61593TIP3 OH294841 1.994 2.774 14.323 0.0015 -0.3868 -0.6205 61593TIP3 H194842 1.977 2.812 14.237 -0.7696 -1.1395 -0.8154 61593TIP3 H294843 1.968 2.682 14.314 -0.8198 -0.2986 0.6234 61594TIP3 OH294844 4.395 0.035 12.965 0.4274 0.0452 0.8011 61594TIP3 H194845 4.370 -0.039 13.021 -0.2258 -0.1268 0.2930 61594TIP3 H294846 4.483 0.015 12.936 0.9691 0.3561 2.1290 61595TIP3 OH294847 11.514 5.868 14.624 0.2345 -0.2247 -0.8630 61595TIP3 H194848 11.471 5.927 14.686 0.5829 -0.1987 -0.6430 61595TIP3 H294849 11.574 5.817 14.678 1.2890 0.4969 -1.3358 61596TIP3 OH294850 6.757 10.276 13.582 -0.3072 0.4409 0.5371 61596TIP3 H194851 6.732 10.190 13.548 0.0748 0.5915 -0.1460 61596TIP3 H294852 6.775 10.329 13.504 -1.5969 1.4781 0.9036 61597TIP3 OH294853 4.362 10.493 11.046 0.4478 0.3511 -1.0216 61597TIP3 H194854 4.314 10.486 10.963 -0.9670 0.1737 -0.2215 61597TIP3 H294855 4.424 10.564 11.032 -0.2091 0.7478 -2.0327 61598TIP3 OH294856 4.253 2.682 9.199 -0.5500 -0.4445 -0.2693 61598TIP3 H194857 4.348 2.671 9.207 -0.4687 -1.0122 -1.6989 61598TIP3 H294858 4.225 2.713 9.285 0.7852 -1.2899 0.5129 61599TIP3 OH294859 10.797 11.098 8.210 -0.6019 0.6464 -0.9459 61599TIP3 H194860 10.782 11.081 8.117 1.7089 0.1558 -1.2889 61599TIP3 H294861 10.716 11.069 8.253 -1.5823 0.5819 -2.7590 61600TIP3 OH294862 0.896 6.052 13.060 -0.1531 0.0777 0.1518 61600TIP3 H194863 0.863 6.030 13.148 1.5144 2.8549 1.6197 61600TIP3 H294864 0.857 5.986 13.003 -1.2511 -1.9261 2.9704 61601TIP3 OH294865 2.419 0.131 10.754 -0.0859 -0.5831 -0.1377 61601TIP3 H194866 2.408 0.118 10.848 0.1040 -0.1637 -0.0539 61601TIP3 H294867 2.365 0.207 10.734 -0.4016 -0.8801 -0.4347 61602TIP3 OH294868 3.115 5.685 13.438 -0.0855 0.8161 -0.0390 61602TIP3 H194869 3.098 5.735 13.518 -0.7231 0.3655 0.1130 61602TIP3 H294870 3.196 5.722 13.404 -0.4864 1.8817 0.1286 61603TIP3 OH294871 6.714 9.739 8.483 -0.3309 0.9503 0.2646 61603TIP3 H194872 6.780 9.800 8.450 -1.3423 1.3240 -1.1384 61603TIP3 H294873 6.648 9.794 8.525 -0.4710 0.6910 0.3915 61604TIP3 OH294874 5.153 7.259 8.402 -0.3212 0.1909 -0.3403 61604TIP3 H194875 5.224 7.288 8.346 -0.2458 1.0138 0.1701 61604TIP3 H294876 5.167 7.304 8.485 -1.2240 0.0837 -0.1129 61605TIP3 OH294877 9.124 9.550 14.450 -0.3577 -0.1471 -0.5671 61605TIP3 H194878 9.210 9.531 14.486 -0.0980 -2.2475 -2.1496 61605TIP3 H294879 9.139 9.566 14.357 -1.7260 -1.0343 -0.9647 61606TIP3 OH294880 8.937 5.267 10.880 -0.4265 -0.1563 0.3800 61606TIP3 H194881 8.849 5.229 10.892 -0.3830 0.1073 1.6889 61606TIP3 H294882 8.979 5.210 10.816 -1.3501 -0.6417 0.1874 61607TIP3 OH294883 4.649 4.097 12.714 -0.1139 -0.4796 0.1635 61607TIP3 H194884 4.622 4.062 12.630 -0.9566 -2.4172 1.1706 61607TIP3 H294885 4.576 4.078 12.773 0.6497 0.3724 1.4564 61608TIP3 OH294886 5.758 10.882 10.372 -0.7126 0.3617 0.6299 61608TIP3 H194887 5.696 10.952 10.355 -0.0568 1.0356 0.9271 61608TIP3 H294888 5.785 10.896 10.463 -0.6478 -0.3322 0.7209 61609TIP3 OH294889 8.517 9.317 13.927 -0.1184 0.3494 0.0876 61609TIP3 H194890 8.573 9.395 13.918 1.3102 -0.6126 0.2063 61609TIP3 H294891 8.490 9.297 13.837 -0.8569 1.2170 0.1051 61610TIP3 OH294892 1.664 0.927 14.582 0.4070 -0.2693 -0.0116 61610TIP3 H194893 1.686 0.849 14.533 2.4406 0.1531 0.1404 61610TIP3 H294894 1.574 0.947 14.558 0.5074 -1.5454 -1.5354 61611TIP3 OH294895 6.581 2.661 8.730 0.4306 -0.1644 -0.1252 61611TIP3 H194896 6.548 2.575 8.757 1.0629 -0.5049 -0.4183 61611TIP3 H294897 6.538 2.677 8.645 -1.6535 0.9627 1.0547 61612TIP3 OH294898 2.920 4.800 12.962 0.1410 -0.0359 -0.2425 61612TIP3 H194899 2.866 4.772 13.036 -1.1402 0.4098 -0.9760 61612TIP3 H294900 2.857 4.817 12.891 1.2987 -0.0822 -1.3191 61613TIP3 OH294901 6.315 3.989 8.259 0.4506 -0.0231 -0.3568 61613TIP3 H194902 6.312 4.036 8.176 2.8433 -2.1430 -1.7658 61613TIP3 H294903 6.360 4.049 8.319 2.4835 -0.0162 -1.8075 61614TIP3 OH294904 6.803 0.467 13.102 -0.0789 -0.6676 0.4829 61614TIP3 H194905 6.840 0.385 13.134 -1.4611 -0.8233 1.7699 61614TIP3 H294906 6.810 0.527 13.175 -0.4262 -0.0793 0.0396 61615TIP3 OH294907 10.051 7.662 14.542 0.6058 0.3040 -0.0857 61615TIP3 H194908 10.056 7.673 14.447 0.9648 -0.7813 -0.2027 61615TIP3 H294909 9.977 7.717 14.569 -1.1223 -1.3025 -1.3145 61616TIP3 OH294910 8.109 8.899 12.623 0.1545 -0.3552 0.3795 61616TIP3 H194911 8.021 8.876 12.595 0.1349 -1.6865 1.4567 61616TIP3 H294912 8.117 8.863 12.711 1.3076 0.9409 0.8532 61617TIP3 OH294913 1.741 4.953 12.144 -0.3545 -0.6908 0.0646 61617TIP3 H194914 1.739 4.858 12.151 -0.6718 -0.8300 -1.5369 61617TIP3 H294915 1.834 4.974 12.136 -0.3638 -1.2321 -2.8944 61618TIP3 OH294916 0.770 3.542 14.124 0.0443 0.1314 0.4057 61618TIP3 H194917 0.768 3.623 14.175 -1.5480 -0.5240 1.4615 61618TIP3 H294918 0.726 3.564 14.041 -0.5307 0.3195 0.7562 61619TIP3 OH294919 0.516 5.118 8.478 -0.2544 0.0365 -0.1147 61619TIP3 H194920 0.565 5.040 8.506 -2.8054 -1.0520 1.7426 61619TIP3 H294921 0.457 5.086 8.410 -0.4327 0.6356 -0.2459 61620TIP3 OH294922 5.131 1.440 13.693 -0.2167 0.3988 -0.0353 61620TIP3 H194923 5.124 1.350 13.726 -1.1388 -0.1769 -1.6491 61620TIP3 H294924 5.092 1.494 13.761 -0.5270 -0.5415 0.5468 61621TIP3 OH294925 6.497 4.655 14.102 0.4419 0.1914 -0.9583 61621TIP3 H194926 6.426 4.707 14.140 -0.3391 -0.5340 -1.3901 61621TIP3 H294927 6.460 4.618 14.022 1.1850 -0.5102 -0.9941 61622TIP3 OH294928 1.969 9.125 13.673 -0.1336 -0.4158 0.0078 61622TIP3 H194929 1.935 9.051 13.622 0.6670 -0.8840 0.1330 61622TIP3 H294930 1.981 9.195 13.609 -1.6041 -0.1261 0.0091 61623TIP3 OH294931 1.422 7.073 9.562 -0.2818 -0.3814 -0.3704 61623TIP3 H194932 1.435 7.145 9.624 0.0408 -0.9404 0.2301 61623TIP3 H294933 1.493 7.011 9.582 0.1010 -0.3704 -1.6065 61624TIP3 OH294934 2.995 7.355 11.098 0.4042 0.2700 0.2376 61624TIP3 H194935 2.971 7.288 11.035 1.6480 1.3728 -1.4999 61624TIP3 H294936 3.090 7.346 11.108 0.5490 1.5442 0.1933 61625TIP3 OH294937 1.944 10.816 9.299 0.5312 0.0567 -0.0416 61625TIP3 H194938 1.951 10.729 9.260 1.4375 -0.0403 0.3149 61625TIP3 H294939 1.962 10.803 9.392 0.0068 0.5296 0.1354 61626TIP3 OH294940 0.630 0.586 10.956 0.6347 -0.1316 -0.6113 61626TIP3 H194941 0.652 0.679 10.948 -2.0411 0.5025 -1.7953 61626TIP3 H294942 0.628 0.554 10.866 0.0250 -0.9458 -0.3224 61627TIP3 OH294943 2.140 3.043 11.077 0.1300 0.6400 -0.4545 61627TIP3 H194944 2.104 3.110 11.135 0.8032 0.4851 0.1673 61627TIP3 H294945 2.078 3.038 11.004 -1.3615 0.0307 0.7930 61628TIP3 OH294946 6.269 4.260 8.531 -0.0033 0.3156 -0.1808 61628TIP3 H194947 6.192 4.243 8.476 0.7865 0.1488 -1.2586 61628TIP3 H294948 6.344 4.238 8.476 0.8123 -1.9646 1.6727 61629TIP3 OH294949 8.746 4.687 15.786 -0.0995 -0.1188 0.1985 61629TIP3 H194950 8.727 4.774 15.820 0.3259 -0.8101 2.3296 61629TIP3 H294951 8.660 4.651 15.762 -0.5934 -0.0393 1.7228 61630TIP3 OH294952 5.355 0.324 13.048 0.3824 0.5144 -0.1912 61630TIP3 H194953 5.297 0.257 13.010 1.1485 0.8608 -2.0902 61630TIP3 H294954 5.325 0.333 13.138 0.2921 -2.4275 0.1684 61631TIP3 OH294955 8.279 5.271 14.823 0.4883 0.4429 0.5250 61631TIP3 H194956 8.213 5.324 14.779 0.3616 0.9042 1.2598 61631TIP3 H294957 8.334 5.238 14.752 -2.1778 -2.3455 -0.5116 61632TIP3 OH294958 7.928 5.036 11.190 -0.3193 -0.1227 -0.2777 61632TIP3 H194959 7.926 5.031 11.094 -1.0137 -1.7347 -0.2041 61632TIP3 H294960 7.839 5.062 11.214 -0.6405 -1.3739 -0.0254 61633TIP3 OH294961 5.265 10.373 13.797 0.2210 -0.3404 -0.3724 61633TIP3 H194962 5.193 10.408 13.745 -0.4362 -0.2967 0.5506 61633TIP3 H294963 5.237 10.284 13.821 -0.9165 0.6655 2.4743 61634TIP3 OH294964 1.115 2.298 14.995 0.2153 -0.3571 0.0692 61634TIP3 H194965 1.080 2.235 15.058 -0.5988 1.1160 1.1559 61634TIP3 H294966 1.060 2.288 14.918 -2.1785 1.3237 1.4494 61635TIP3 OH294967 10.823 0.192 14.342 0.1147 -0.0713 -0.3016 61635TIP3 H194968 10.896 0.244 14.376 0.6830 -2.9023 3.4943 61635TIP3 H294969 10.865 0.126 14.286 0.0437 0.1676 -0.6430 61636TIP3 OH294970 3.327 1.713 12.127 -0.0401 -0.0452 0.4702 61636TIP3 H194971 3.321 1.650 12.056 1.3164 -0.4082 0.6589 61636TIP3 H294972 3.236 1.733 12.149 -0.4752 -0.7898 -0.5890 61637TIP3 OH294973 3.912 1.584 11.641 0.1414 0.1357 0.2401 61637TIP3 H194974 3.860 1.504 11.640 0.8705 -0.3530 -1.4974 61637TIP3 H294975 3.970 1.574 11.717 1.2513 -1.7138 -0.7764 61638TIP3 OH294976 11.228 4.299 15.286 -0.1400 0.2943 -0.0259 61638TIP3 H194977 11.292 4.253 15.340 -0.2022 -0.1216 -0.3064 61638TIP3 H294978 11.207 4.238 15.215 1.5926 1.6046 -1.8158 61639TIP3 OH294979 6.625 8.619 12.344 0.0625 0.0373 -0.4262 61639TIP3 H194980 6.641 8.643 12.253 1.3104 0.0703 -0.2137 61639TIP3 H294981 6.560 8.683 12.374 -0.5149 -0.1005 -1.3372 61640TIP3 OH294982 8.237 10.801 14.779 -0.1520 -0.2282 -0.4483 61640TIP3 H194983 8.320 10.822 14.821 -1.5968 0.1627 2.3984 61640TIP3 H294984 8.208 10.720 14.821 -0.7757 -0.9087 -2.1028 61641TIP3 OH294985 5.964 7.209 13.997 0.0952 -0.2961 -0.2789 61641TIP3 H194986 5.992 7.178 13.911 -0.0202 -1.0489 -0.0504 61641TIP3 H294987 5.873 7.178 14.005 -0.4685 1.1833 -0.5672 61642TIP3 OH294988 3.745 3.094 15.105 0.2144 0.0885 -0.0521 61642TIP3 H194989 3.664 3.145 15.096 0.1675 -0.0100 -0.1898 61642TIP3 H294990 3.716 3.010 15.142 0.1678 -0.1894 -0.7049 61643TIP3 OH294991 2.340 5.364 9.324 -0.3836 0.0275 -1.0295 61643TIP3 H194992 2.425 5.340 9.363 -0.5381 1.0296 -0.0376 61643TIP3 H294993 2.362 5.426 9.254 -0.4200 2.6373 1.1270 61644TIP3 OH294994 7.859 2.819 13.806 0.0653 -0.4283 0.0521 61644TIP3 H194995 7.780 2.872 13.809 0.4316 0.1608 -0.4363 61644TIP3 H294996 7.899 2.832 13.892 -0.9556 -1.6845 0.7537 61645TIP3 OH294997 6.171 5.224 13.033 -0.4975 -1.2020 -0.2201 61645TIP3 H194998 6.130 5.311 13.035 1.7173 -0.0985 -0.3993 61645TIP3 H294999 6.208 5.212 13.120 -1.5391 -2.3946 0.0909 61646TIP3 OH295000 3.140 1.641 9.212 -0.2053 0.3658 0.0277 61646TIP3 H195001 3.121 1.684 9.295 1.8519 1.9048 -0.2275 61646TIP3 H295002 3.174 1.710 9.156 0.6563 -1.0905 -1.3344 61647TIP3 OH295003 6.001 7.056 13.766 -0.1569 -0.3181 0.2838 61647TIP3 H195004 6.096 7.064 13.777 0.0866 0.2734 -1.7760 61647TIP3 H295005 5.990 7.017 13.679 -1.7801 1.5041 -0.4199 61648TIP3 OH295006 8.848 2.933 13.636 -0.1684 0.0281 0.1615 61648TIP3 H195007 8.782 2.939 13.706 0.4216 0.8763 0.6687 61648TIP3 H295008 8.806 2.881 13.568 -1.6908 1.2003 0.1323 61649TIP3 OH295009 11.198 5.961 12.628 0.4575 0.1006 -0.0097 61649TIP3 H195010 11.228 5.950 12.538 -0.6318 0.2337 -0.4116 61649TIP3 H295011 11.232 6.046 12.655 0.7027 0.1044 -0.3346 61650TIP3 OH295012 1.779 8.691 14.163 -0.5133 0.2829 0.1079 61650TIP3 H195013 1.712 8.663 14.100 0.3886 -0.9804 -0.3368 61650TIP3 H295014 1.838 8.745 14.111 -0.3903 0.1751 0.1350 61651TIP3 OH295015 0.521 2.266 11.985 -0.4651 -0.9846 0.3101 61651TIP3 H195016 0.451 2.203 11.967 -1.3142 -0.9089 2.8755 61651TIP3 H295017 0.580 2.219 12.044 0.2347 -0.1771 0.2686 61652TIP3 OH295018 3.211 4.538 11.290 0.0602 0.0354 0.2417 61652TIP3 H195019 3.250 4.549 11.377 0.3347 -0.2598 0.1592 61652TIP3 H295020 3.118 4.522 11.308 0.5378 -2.8299 0.6885 61653TIP3 OH295021 8.278 0.991 9.924 0.0672 0.2369 0.0612 61653TIP3 H195022 8.214 1.049 9.883 -0.4120 -0.8611 -0.8050 61653TIP3 H295023 8.291 0.921 9.860 1.2287 -0.1952 0.7420 61654TIP3 OH295024 9.474 3.724 11.323 -0.2374 0.5703 -0.0104 61654TIP3 H195025 9.486 3.774 11.242 1.8799 -0.4177 -0.3916 61654TIP3 H295026 9.394 3.759 11.362 -0.6489 1.9074 -1.9177 61655TIP3 OH295027 4.211 7.964 13.568 -0.0222 -0.1875 -0.1683 61655TIP3 H195028 4.183 8.044 13.523 1.1502 -0.5007 -1.5687 61655TIP3 H295029 4.132 7.911 13.575 -0.3585 0.0869 -1.4971 61656TIP3 OH295030 5.621 6.366 15.261 0.0392 -0.0703 0.7393 61656TIP3 H195031 5.652 6.447 15.302 -0.9686 0.8736 -0.2822 61656TIP3 H295032 5.653 6.296 15.318 -0.2369 1.1170 2.4305 61657TIP3 OH295033 3.261 1.244 9.558 0.0173 -0.0469 0.2892 61657TIP3 H195034 3.260 1.335 9.529 -0.4118 0.1693 0.9540 61657TIP3 H295035 3.255 1.249 9.653 0.0627 -0.7696 0.3369 61658TIP3 OH295036 6.043 6.295 10.462 -0.4313 0.3374 -0.3179 61658TIP3 H195037 6.052 6.284 10.557 -1.1756 -1.2451 -0.4046 61658TIP3 H295038 6.120 6.345 10.437 0.1700 0.1379 1.0262 61659TIP3 OH295039 8.435 8.572 11.869 0.3412 0.3902 -0.4360 61659TIP3 H195040 8.378 8.626 11.923 -0.9140 -1.1977 -0.1014 61659TIP3 H295041 8.512 8.556 11.923 -1.3195 -2.0347 1.4689 61660TIP3 OH295042 10.286 5.135 14.201 -0.7959 0.3087 0.0020 61660TIP3 H195043 10.295 5.043 14.226 0.3344 0.4039 -0.0151 61660TIP3 H295044 10.372 5.173 14.216 -1.4677 1.5744 0.8185 61661TIP3 OH295045 3.567 6.461 10.716 -0.0452 0.1906 0.1140 61661TIP3 H195046 3.650 6.421 10.740 0.0989 1.2048 1.4524 61661TIP3 H295047 3.588 6.520 10.644 0.2299 -0.1692 -0.1015 61662TIP3 OH295048 4.064 10.733 12.441 -0.1778 -0.0239 0.4924 61662TIP3 H195049 3.976 10.736 12.478 0.5380 -0.5755 2.3337 61662TIP3 H295050 4.122 10.748 12.515 1.2831 1.5368 -0.8825 61663TIP3 OH295051 10.156 1.044 10.340 0.2642 -0.3448 0.1669 61663TIP3 H195052 10.067 1.070 10.364 0.5276 -0.8652 1.8172 61663TIP3 H295053 10.154 1.036 10.245 -1.1947 0.5630 0.0937 61664TIP3 OH295054 8.793 4.593 12.399 -0.3333 -0.2416 -0.0241 61664TIP3 H195055 8.855 4.534 12.356 -0.7087 0.1426 -1.1479 61664TIP3 H295056 8.767 4.654 12.330 -1.9700 -0.4111 0.4012 61665TIP3 OH295057 10.935 8.284 13.497 0.1368 0.3812 0.5405 61665TIP3 H195058 10.871 8.291 13.426 0.2591 -1.6981 0.1631 61665TIP3 H295059 11.019 8.304 13.456 0.1003 0.0440 0.2969 61666TIP3 OH295060 2.108 4.750 13.629 -0.0611 0.0833 -0.6060 61666TIP3 H195061 2.013 4.742 13.623 -0.3849 0.6783 2.4970 61666TIP3 H295062 2.137 4.666 13.666 0.0850 1.3463 2.3368 61667TIP3 OH295063 2.868 11.090 8.030 0.3523 0.3414 0.3070 61667TIP3 H195064 2.877 11.029 7.956 0.3336 0.5035 0.1710 61667TIP3 H295065 2.894 11.175 7.995 -1.8401 0.8828 -0.1748 61668TIP3 OH295066 8.511 10.883 10.193 -0.2676 -0.4034 -0.4882 61668TIP3 H195067 8.486 10.969 10.158 2.3163 0.3984 -0.6075 61668TIP3 H295068 8.465 10.877 10.276 -1.7719 0.3559 -1.2265 61669TIP3 OH295069 6.816 3.795 12.945 -0.0687 0.5959 -0.0987 61669TIP3 H195070 6.824 3.703 12.918 0.4264 0.7947 -0.6373 61669TIP3 H295071 6.730 3.799 12.988 0.7594 -0.5802 1.7961 61670TIP3 OH295072 9.222 5.679 14.439 -0.5704 -0.4640 0.1999 61670TIP3 H195073 9.256 5.757 14.395 -2.9553 0.1697 -0.7039 61670TIP3 H295074 9.208 5.616 14.369 0.5206 -1.4180 0.8125 61671TIP3 OH295075 7.421 6.782 9.753 0.1812 0.3930 -0.4043 61671TIP3 H195076 7.350 6.720 9.768 -0.2143 0.8457 -0.3842 61671TIP3 H295077 7.406 6.815 9.664 -0.0579 1.0181 -0.1441 61672TIP3 OH295078 7.248 0.849 10.484 0.8598 -0.1377 0.3465 61672TIP3 H195079 7.175 0.856 10.545 -1.3413 0.4162 -2.1565 61672TIP3 H295080 7.311 0.915 10.514 0.6862 -1.0069 2.8814 61673TIP3 OH295081 7.911 4.426 15.430 -0.3309 -0.1600 0.8419 61673TIP3 H195082 7.983 4.397 15.485 -0.3480 0.8423 1.4135 61673TIP3 H295083 7.953 4.460 15.350 0.1718 3.2575 2.3600 61674TIP3 OH295084 10.692 9.050 12.558 0.1646 -0.3521 0.1228 61674TIP3 H195085 10.628 9.109 12.517 1.3204 1.2720 0.5772 61674TIP3 H295086 10.725 8.998 12.485 -0.8140 -0.4048 -0.3095 61675TIP3 OH295087 2.040 5.484 13.053 -0.1695 -0.2882 -0.1261 61675TIP3 H195088 1.950 5.510 13.074 -0.2669 0.3910 -1.2940 61675TIP3 H295089 2.094 5.546 13.102 -0.3515 -0.0169 -0.2672 61676TIP3 OH295090 8.079 9.025 12.363 -0.2758 0.1383 -0.8760 61676TIP3 H195091 8.133 9.099 12.337 -1.4064 1.7415 1.0897 61676TIP3 H295092 8.126 8.985 12.437 -1.1839 0.8542 0.1120 61677TIP3 OH295093 6.587 8.610 11.839 -0.4024 0.4173 -0.1260 61677TIP3 H195094 6.537 8.590 11.760 -0.8793 -0.5254 0.3926 61677TIP3 H295095 6.675 8.578 11.821 -0.7951 -0.8753 0.1356 61678TIP3 OH295096 3.171 10.699 11.471 -0.1967 -0.0857 0.0893 61678TIP3 H195097 3.099 10.640 11.448 -1.7290 2.2554 -1.5050 61678TIP3 H295098 3.136 10.752 11.543 0.0095 0.8810 -0.5086 61679TIP3 OH295099 2.381 2.711 15.428 -0.3012 0.0701 0.4086 61679TIP3 H195100 2.306 2.769 15.412 0.7541 1.0113 -1.5412 61679TIP3 H295101 2.346 2.641 15.483 -2.8973 -0.1599 -1.3596 61680TIP3 OH295102 7.930 0.841 9.234 -0.0753 -0.2547 0.2396 61680TIP3 H195103 7.893 0.896 9.165 -2.0420 -0.7558 0.8229 61680TIP3 H295104 7.908 0.887 9.315 -0.6588 -1.2757 0.6711 61681TIP3 OH295105 4.481 3.261 14.151 -0.1432 -0.3243 0.7205 61681TIP3 H195106 4.463 3.332 14.090 0.6163 -1.3728 -0.7732 61681TIP3 H295107 4.575 3.266 14.168 -0.2845 -0.2647 1.5361 61682TIP3 OH295108 10.738 4.564 14.418 0.2316 0.4818 -0.6340 61682TIP3 H195109 10.768 4.531 14.334 0.2992 -0.1998 -0.3488 61682TIP3 H295110 10.814 4.553 14.476 0.4103 1.5739 -0.6388 61683TIP3 OH295111 6.218 4.040 10.965 0.3681 0.2240 -0.0985 61683TIP3 H195112 6.279 3.995 11.024 -0.9395 -0.0902 1.0706 61683TIP3 H295113 6.271 4.065 10.890 1.3448 -2.5360 -0.4297 61684TIP3 OH295114 8.307 3.708 8.588 -0.3243 -0.7077 -0.2238 61684TIP3 H195115 8.278 3.618 8.575 -2.5342 -0.0706 -0.0564 61684TIP3 H295116 8.254 3.759 8.527 -0.5745 0.7044 1.1241 61685TIP3 OH295117 1.503 4.773 14.646 0.0807 0.3707 -0.0062 61685TIP3 H195118 1.568 4.819 14.700 1.1825 -1.5664 0.4170 61685TIP3 H295119 1.424 4.772 14.700 0.6475 -0.0020 0.8313 61686TIP3 OH295120 5.279 2.702 13.607 -0.2429 0.4038 -0.4606 61686TIP3 H195121 5.350 2.766 13.601 0.5531 -0.4097 0.0985 61686TIP3 H295122 5.295 2.656 13.689 -2.4165 1.3522 0.5867 61687TIP3 OH295123 5.990 7.976 9.692 0.1150 0.2735 0.6344 61687TIP3 H195124 6.005 8.034 9.767 -2.0022 0.4883 0.9450 61687TIP3 H295125 5.964 7.893 9.731 0.6539 -0.1379 0.1400 61688TIP3 OH295126 4.702 6.257 13.816 0.1388 -0.2453 0.5403 61688TIP3 H195127 4.646 6.321 13.859 1.6468 0.2298 1.8863 61688TIP3 H295128 4.789 6.273 13.852 1.1376 -1.0357 -1.3848 61689TIP3 OH295129 7.484 10.003 13.542 0.1132 -0.2929 0.2102 61689TIP3 H195130 7.487 10.058 13.463 0.2194 0.1690 0.5284 61689TIP3 H295131 7.412 10.039 13.593 0.9629 0.3554 0.9943 61690TIP3 OH295132 3.841 9.955 12.420 -0.1086 0.4046 -0.2438 61690TIP3 H195133 3.802 9.867 12.419 2.1645 -0.6744 0.2983 61690TIP3 H295134 3.775 10.009 12.464 -2.0283 -0.7476 -1.5517 61691TIP3 OH295135 1.369 9.221 14.526 -0.4996 -0.0569 0.2022 61691TIP3 H195136 1.443 9.189 14.475 -0.1967 -0.6905 1.0194 61691TIP3 H295137 1.386 9.191 14.615 -1.8742 -0.4553 0.3575 61692TIP3 OH295138 11.266 0.606 9.277 0.2176 -0.3713 0.5950 61692TIP3 H195139 11.355 0.623 9.246 -0.0736 0.7040 0.2892 61692TIP3 H295140 11.245 0.683 9.330 -1.4823 0.7680 -1.5502 61693TIP3 OH295141 9.602 4.346 11.750 -0.1622 0.1553 0.3404 61693TIP3 H195142 9.618 4.319 11.841 -1.2524 -0.2048 0.4361 61693TIP3 H295143 9.558 4.271 11.710 2.2420 -0.5927 -1.1380 61694TIP3 OH295144 2.820 3.629 12.589 0.6966 0.0104 -0.7895 61694TIP3 H195145 2.784 3.708 12.549 0.2520 0.9261 1.2756 61694TIP3 H295146 2.914 3.634 12.570 0.3462 -0.2812 -2.7585 61695TIP3 OH295147 4.044 9.592 15.330 0.0462 0.3118 0.3296 61695TIP3 H195148 3.959 9.554 15.354 -0.1456 -0.3227 -1.2155 61695TIP3 H295149 4.022 9.672 15.283 0.1359 -0.8209 -1.8113 61696TIP3 OH295150 10.103 4.950 15.203 -0.1222 -0.4651 0.4432 61696TIP3 H195151 10.067 5.038 15.197 1.2681 0.1009 0.0105 61696TIP3 H295152 10.179 4.959 15.261 -0.0997 -1.4292 0.5875 61697TIP3 OH295153 0.171 10.225 7.664 0.0143 -0.2801 0.4606 61697TIP3 H195154 0.226 10.170 7.607 -0.3780 -1.0587 0.8146 61697TIP3 H295155 0.229 10.295 7.693 0.5889 -0.6254 0.1692 61698TIP3 OH295156 8.613 3.510 9.142 0.2402 -0.2737 -0.0301 61698TIP3 H195157 8.562 3.489 9.220 0.3306 1.5766 0.5710 61698TIP3 H295158 8.695 3.546 9.176 1.6986 -2.4969 -0.9793 61699TIP3 OH295159 8.092 5.378 9.954 -0.1287 -0.2920 0.1044 61699TIP3 H195160 8.045 5.409 10.031 1.9944 2.5436 0.4475 61699TIP3 H295161 8.174 5.341 9.989 0.5641 0.4290 -0.7094 61700TIP3 OH295162 4.006 6.650 11.477 0.6863 0.3019 -0.3649 61700TIP3 H195163 3.988 6.731 11.526 0.9666 0.1984 -0.0797 61700TIP3 H295164 3.969 6.581 11.531 0.6737 0.2182 -0.4822 61701TIP3 OH295165 5.973 1.284 11.925 0.1977 0.1208 -0.0638 61701TIP3 H195166 5.955 1.378 11.933 0.0892 0.0683 0.3338 61701TIP3 H295167 6.000 1.272 11.834 0.9854 0.6615 0.0929 61702TIP3 OH295168 2.817 8.088 9.596 -0.2520 -0.0352 -0.4959 61702TIP3 H195169 2.779 8.073 9.509 -0.7214 -0.1716 -0.2747 61702TIP3 H295170 2.741 8.096 9.654 -0.0516 2.6914 -0.4885 61703TIP3 OH295171 7.759 2.223 9.664 -0.3356 0.1548 -0.1681 61703TIP3 H195172 7.795 2.182 9.743 -1.3863 -0.5775 -0.0428 61703TIP3 H295173 7.728 2.308 9.694 -3.7160 -1.3335 1.0692 61704TIP3 OH295174 3.397 4.823 13.641 -0.3484 -0.1320 -0.3037 61704TIP3 H195175 3.329 4.847 13.704 -0.1672 -0.2426 -0.0660 61704TIP3 H295176 3.351 4.818 13.557 -0.9005 -1.4914 0.0569 61705TIP3 OH295177 6.626 7.328 13.527 -0.0615 0.4102 0.0568 61705TIP3 H195178 6.592 7.243 13.555 -2.1413 1.0422 -0.3392 61705TIP3 H295179 6.658 7.313 13.438 0.2864 -0.1134 0.2671 61706TIP3 OH295180 9.157 5.698 15.569 0.3138 -0.5791 0.4592 61706TIP3 H195181 9.122 5.611 15.586 1.5813 -1.2924 -0.4170 61706TIP3 H295182 9.222 5.685 15.500 0.8511 0.9932 0.6220 61707TIP3 OH295183 8.969 11.412 7.590 1.0631 -0.1726 -0.0409 61707TIP3 H195184 8.956 11.498 7.629 2.0839 -0.2701 0.5555 61707TIP3 H295185 8.983 11.428 7.497 1.9843 0.3702 0.1897 61708TIP3 OH295186 5.687 0.372 14.390 -0.3862 -0.1475 -0.1767 61708TIP3 H195187 5.598 0.406 14.403 -0.3132 0.3447 -0.8683 61708TIP3 H295188 5.742 0.450 14.388 -0.0771 -0.3775 -0.7481 61709TIP3 OH295189 5.505 9.095 10.236 -0.1677 -0.3694 -0.1084 61709TIP3 H195190 5.540 9.012 10.268 -1.8783 -1.2020 -0.3068 61709TIP3 H295191 5.465 9.136 10.313 2.7061 1.4684 0.5574 61710TIP3 OH295192 10.452 2.172 11.592 0.1452 0.0298 -0.0610 61710TIP3 H195193 10.501 2.237 11.643 0.0856 2.7840 -3.1815 61710TIP3 H295194 10.519 2.114 11.556 0.8880 1.6386 -1.4366 61711TIP3 OH295195 0.997 7.380 15.132 0.5557 -0.0353 -0.0637 61711TIP3 H195196 1.027 7.458 15.179 1.3573 0.8224 -1.9304 61711TIP3 H295197 1.064 7.364 15.066 0.0813 -1.9579 -0.1217 61712TIP3 OH295198 7.592 4.991 15.673 -0.1674 0.2427 -0.9394 61712TIP3 H195199 7.516 5.017 15.622 -2.4277 0.6464 2.2897 61712TIP3 H295200 7.562 4.996 15.764 4.3596 2.5947 0.7337 61713TIP3 OH295201 7.166 4.368 16.020 -0.3549 0.1807 -0.0923 61713TIP3 H195202 7.205 4.425 15.954 1.6586 -0.8241 0.1534 61713TIP3 H295203 7.078 4.403 16.034 -0.0655 1.6778 -1.7509 61714TIP3 OH295204 0.629 0.381 13.535 0.0999 -0.5508 -0.6485 61714TIP3 H195205 0.620 0.287 13.547 -2.7319 -0.4419 -1.0844 61714TIP3 H295206 0.643 0.415 13.624 0.5712 -1.3323 -0.4180 61715TIP3 OH295207 1.124 8.431 13.804 -0.1320 0.1525 -0.4658 61715TIP3 H195208 1.080 8.437 13.719 -1.3919 0.5605 0.1988 61715TIP3 H295209 1.123 8.338 13.825 -0.4847 0.1330 -0.5623 61716TIP3 OH295210 10.944 3.257 13.063 -0.1855 0.0380 -0.0408 61716TIP3 H195211 10.986 3.186 13.014 0.0772 -0.1096 0.3944 61716TIP3 H295212 10.956 3.334 13.008 1.9591 0.3099 0.7336 61717TIP3 OH295213 2.195 6.094 13.740 0.3080 0.5620 -0.1008 61717TIP3 H195214 2.117 6.108 13.795 1.6956 -0.7992 2.3850 61717TIP3 H295215 2.256 6.163 13.768 0.4088 0.9719 -1.2845 61718TIP3 OH295216 11.115 11.010 9.453 -0.6511 -0.1185 0.0873 61718TIP3 H195217 11.201 10.970 9.468 -1.4313 -1.0573 2.7075 61718TIP3 H295218 11.075 10.955 9.385 -0.6296 -2.2536 1.6696 61719TIP3 OH295219 0.873 8.791 11.023 -0.0874 0.2749 0.7830 61719TIP3 H195220 0.894 8.817 10.934 -0.6947 -1.2358 0.1505 61719TIP3 H295221 0.792 8.838 11.044 -0.2922 0.1594 0.2768 61720TIP3 OH295222 6.752 6.729 14.493 0.3697 -0.0158 0.1555 61720TIP3 H195223 6.833 6.742 14.443 -0.6234 -1.4630 -2.0072 61720TIP3 H295224 6.683 6.754 14.432 -0.8604 0.8952 1.8543 61721TIP3 OH295225 2.723 2.408 14.055 0.1225 -0.4977 0.1834 61721TIP3 H195226 2.719 2.489 14.107 1.3723 -0.6921 0.6182 61721TIP3 H295227 2.728 2.438 13.964 1.6263 -0.0186 0.3932 61722TIP3 OH295228 9.088 8.465 12.130 0.5274 0.1536 -0.0493 61722TIP3 H195229 9.039 8.546 12.122 0.5195 -0.0344 -2.9129 61722TIP3 H295230 9.021 8.396 12.130 0.6485 0.0349 -0.4879 61723TIP3 OH295231 5.125 1.484 14.271 0.2023 -0.4155 0.0725 61723TIP3 H195232 5.045 1.443 14.236 1.3080 -1.7622 -1.0111 61723TIP3 H295233 5.093 1.549 14.333 -1.7134 -2.2301 1.1257 61724TIP3 OH295234 5.277 4.681 11.648 -0.7074 -0.2601 -0.2621 61724TIP3 H195235 5.252 4.731 11.725 -0.0643 -0.9133 0.3871 61724TIP3 H295236 5.354 4.727 11.614 -1.0706 0.1053 -0.6013 61725TIP3 OH295237 6.557 5.488 10.517 0.3074 0.6211 0.1109 61725TIP3 H195238 6.582 5.577 10.540 -2.2781 1.4722 0.0158 61725TIP3 H295239 6.461 5.491 10.509 -0.0813 -2.5128 1.6795 61726TIP3 OH295240 5.958 5.795 15.565 -0.1298 -0.2917 0.1179 61726TIP3 H195241 5.918 5.751 15.640 -1.5650 2.1818 0.9292 61726TIP3 H295242 5.977 5.883 15.596 -0.2505 0.6428 -2.2384 61727TIP3 OH295243 6.357 6.698 13.271 -0.1144 0.3175 0.5545 61727TIP3 H195244 6.307 6.624 13.304 1.4856 -0.4098 1.4407 61727TIP3 H295245 6.316 6.775 13.311 -0.7198 -0.2255 0.9950 61728TIP3 OH295246 5.425 1.339 8.401 0.1060 0.1512 -0.0057 61728TIP3 H195247 5.331 1.322 8.397 0.0613 -0.0170 1.3413 61728TIP3 H295248 5.466 1.253 8.398 0.2389 0.2270 -0.6552 61729TIP3 OH295249 10.297 1.317 11.857 -1.0110 0.7669 -0.2237 61729TIP3 H195250 10.372 1.372 11.837 -0.7137 0.2369 -0.6040 61729TIP3 H295251 10.274 1.339 11.947 1.6376 -1.3325 1.1218 61730TIP3 OH295252 9.634 10.100 11.259 -0.0011 0.2266 -0.0623 61730TIP3 H195253 9.598 10.157 11.327 0.6417 0.3458 0.1817 61730TIP3 H295254 9.625 10.012 11.295 0.6837 0.3180 0.3416 61731TIP3 OH295255 2.464 6.537 11.666 -0.1071 -0.1287 -0.2284 61731TIP3 H195256 2.426 6.456 11.701 -1.5755 0.5098 -0.2395 61731TIP3 H295257 2.397 6.571 11.606 -0.7642 2.3990 1.7074 61732TIP3 OH295258 5.942 5.946 8.683 -0.2656 0.1037 -0.1746 61732TIP3 H195259 5.913 6.024 8.635 -0.1261 -1.7293 -3.5513 61732TIP3 H295260 5.861 5.896 8.698 -0.0853 -0.1581 -0.0795 61733TIP3 OH295261 1.190 9.878 12.881 -0.2491 -0.3993 0.3677 61733TIP3 H195262 1.166 9.795 12.841 -0.6406 -0.6872 1.1852 61733TIP3 H295263 1.184 9.863 12.975 -0.1247 0.4951 0.5330 61734TIP3 OH295264 8.623 7.057 11.543 -0.2036 0.2966 0.6556 61734TIP3 H195265 8.677 7.072 11.466 -0.8853 -0.0891 0.0911 61734TIP3 H295266 8.682 7.074 11.617 0.3412 1.0604 0.0619 61735TIP3 OH295267 7.984 1.043 11.140 -0.2363 -0.0995 -0.1708 61735TIP3 H195268 7.943 0.976 11.086 1.1065 -0.0296 -1.3253 61735TIP3 H295269 7.917 1.065 11.205 -2.0931 0.1303 -2.0437 61736TIP3 OH295270 5.992 11.541 11.434 0.9350 0.3990 0.3640 61736TIP3 H195271 6.001 11.450 11.461 0.3756 0.0832 -0.4811 61736TIP3 H295272 6.073 11.560 11.386 0.1476 -0.3346 -1.3224 61737TIP3 OH295273 9.243 6.262 8.170 0.5758 -0.3523 0.1834 61737TIP3 H195274 9.167 6.249 8.114 0.2121 -0.2578 0.6507 61737TIP3 H295275 9.214 6.237 8.258 0.5065 1.4461 0.7179 61738TIP3 OH295276 9.905 4.398 12.640 0.2045 0.0423 -0.2902 61738TIP3 H195277 9.828 4.348 12.667 -0.7675 0.6120 -1.9235 61738TIP3 H295278 9.884 4.489 12.660 0.3479 0.2251 -0.9354 61739TIP3 OH295279 10.359 4.644 8.800 -0.2337 0.6114 0.7200 61739TIP3 H195280 10.384 4.553 8.786 0.3200 1.0391 -1.5342 61739TIP3 H295281 10.293 4.661 8.732 0.5875 2.2067 0.2627 61740TIP3 OH295282 10.551 5.698 13.550 -0.1568 -0.1138 0.2502 61740TIP3 H195283 10.558 5.756 13.474 -0.7492 -0.3366 0.0130 61740TIP3 H295284 10.623 5.724 13.608 -1.0813 1.6701 0.6941 61741TIP3 OH295285 5.805 1.267 7.345 -0.5200 -0.0674 -0.9426 61741TIP3 H195286 5.750 1.339 7.315 -0.6108 1.4923 2.4731 61741TIP3 H295287 5.887 1.309 7.373 0.6361 -1.7404 -1.6187 61742TIP3 OH295288 10.874 8.104 12.463 0.0384 -0.4713 0.2309 61742TIP3 H195289 10.877 8.164 12.538 2.5091 1.9616 -1.5963 61742TIP3 H295290 10.845 8.159 12.391 0.3236 -2.0594 -1.1412 61743TIP3 OH295291 0.553 4.919 10.230 -0.3550 -0.0005 -0.0164 61743TIP3 H195292 0.462 4.947 10.221 0.4730 2.5652 -1.7527 61743TIP3 H295293 0.579 4.951 10.317 -0.6351 0.9560 -0.2666 61744TIP3 OH295294 0.516 8.448 11.547 0.5119 -0.4026 -0.1108 61744TIP3 H195295 0.450 8.382 11.530 0.2778 -0.2338 0.1321 61744TIP3 H295296 0.573 8.409 11.614 -0.7157 0.3460 1.4342 61745TIP3 OH295297 2.618 10.991 8.083 -0.7865 0.4592 0.0756 61745TIP3 H195298 2.623 11.017 8.175 -0.3694 -2.6939 1.0528 61745TIP3 H295299 2.701 11.020 8.046 -0.5952 0.9894 0.8788 61746TIP3 OH295300 8.111 4.508 12.105 0.2106 -0.1720 -0.2237 61746TIP3 H195301 8.115 4.543 12.016 -1.3293 -3.5287 -1.7704 61746TIP3 H295302 8.018 4.503 12.125 0.4436 -1.5439 0.6605 61747TIP3 OH295303 8.225 2.191 13.320 -0.1994 0.3970 -0.1897 61747TIP3 H195304 8.216 2.283 13.298 0.9070 0.8224 1.0378 61747TIP3 H295305 8.256 2.190 13.411 -1.3204 -1.2088 0.2363 61748TIP3 OH295306 7.819 5.927 7.438 -0.2503 0.4420 -0.0573 61748TIP3 H195307 7.851 5.911 7.527 0.6742 -1.6023 -0.6956 61748TIP3 H295308 7.734 5.885 7.435 0.9856 -2.1940 -0.9273 61749TIP3 OH295309 11.130 1.688 9.884 0.0446 0.7467 -0.1491 61749TIP3 H195310 11.160 1.598 9.869 0.3108 0.9098 -0.5770 61749TIP3 H295311 11.041 1.677 9.918 1.1238 0.1868 2.7824 61750TIP3 OH295312 9.290 5.101 11.564 0.3352 0.1683 0.2770 61750TIP3 H195313 9.272 5.192 11.588 3.7605 1.2281 -0.6712 61750TIP3 H295314 9.341 5.066 11.637 -1.0125 -1.1069 0.6710 61751TIP3 OH295315 9.349 1.776 12.682 0.2228 -0.2938 0.0832 61751TIP3 H195316 9.420 1.807 12.738 -1.1463 0.6637 1.3665 61751TIP3 H295317 9.339 1.683 12.705 2.1557 -0.9382 -1.3855 61752TIP3 OH295318 4.865 4.376 12.298 -0.3977 0.1081 -0.0940 61752TIP3 H195319 4.816 4.412 12.372 0.7642 3.0868 -0.5958 61752TIP3 H295320 4.938 4.437 12.287 0.8603 -1.6418 -2.1677 61753TIP3 OH295321 9.242 0.783 11.995 -0.2847 0.0869 0.2856 61753TIP3 H195322 9.323 0.827 12.021 -0.5932 0.4040 0.7297 61753TIP3 H295323 9.179 0.808 12.063 -0.5016 -0.9420 0.4746 61754TIP3 OH295324 5.403 5.496 13.375 0.3484 -0.4907 0.0469 61754TIP3 H195325 5.344 5.568 13.354 -0.4692 -1.2425 -0.3134 61754TIP3 H295326 5.430 5.512 13.465 0.5790 0.5288 -0.1923 61755TIP3 OH295327 1.237 6.199 13.193 -0.1194 -0.1144 0.6429 61755TIP3 H195328 1.255 6.286 13.228 0.1558 0.7538 -1.5106 61755TIP3 H295329 1.165 6.213 13.132 1.3888 -0.9398 -1.4149 61756TIP3 OH295330 7.127 9.441 8.266 -0.5196 -0.5267 -0.4778 61756TIP3 H195331 7.144 9.358 8.221 0.0781 -0.5537 -0.2001 61756TIP3 H295332 7.194 9.501 8.233 -0.6876 -0.2703 -0.3556 61757TIP3 OH295333 2.065 1.538 13.349 0.1123 0.2025 0.0308 61757TIP3 H195334 2.016 1.457 13.335 0.4120 -0.1595 1.0607 61757TIP3 H295335 2.007 1.593 13.402 -0.2637 0.8508 -1.0072 61758TIP3 OH295336 5.949 2.115 12.732 0.8200 0.7307 0.0162 61758TIP3 H195337 5.914 2.056 12.665 -0.0400 -0.5309 1.4834 61758TIP3 H295338 5.903 2.198 12.718 2.2470 1.2164 -2.2589 61759TIP3 OH295339 10.990 9.896 9.265 1.7302 0.1821 -0.4971 61759TIP3 H195340 11.031 9.970 9.308 1.0202 0.2213 0.1465 61759TIP3 H295341 10.900 9.896 9.298 1.8323 -1.2136 -0.1492 61760TIP3 OH295342 6.215 11.529 14.557 -0.1724 -0.3772 0.2300 61760TIP3 H195343 6.147 11.596 14.568 -0.7989 -0.9038 -0.3185 61760TIP3 H295344 6.296 11.578 14.546 -0.8073 0.3405 -1.5472 61761TIP3 OH295345 10.008 1.719 13.418 -0.5691 -0.8922 -0.2709 61761TIP3 H195346 10.015 1.630 13.384 -0.9749 -0.3137 -1.9546 61761TIP3 H295347 10.049 1.774 13.351 -1.5162 0.3081 0.1012 61762TIP3 OH295348 4.069 9.932 12.110 0.2200 0.1047 0.0695 61762TIP3 H195349 4.094 9.931 12.203 2.2248 -0.4881 -0.4396 61762TIP3 H295350 4.041 9.842 12.092 1.7288 -0.2991 -0.3567 61763TIP3 OH295351 4.443 2.521 15.340 0.3895 -0.0415 -0.2601 61763TIP3 H195352 4.523 2.475 15.365 -0.1124 -0.3285 0.8805 61763TIP3 H295353 4.472 2.588 15.278 1.2824 -1.1467 -1.0657 61764TIP3 OH295354 5.385 0.729 7.786 -0.1972 -0.1635 -0.2085 61764TIP3 H195355 5.320 0.759 7.722 2.0954 0.7656 -2.2425 61764TIP3 H295356 5.421 0.649 7.748 -0.3270 -0.8401 1.0457 61765TIP3 OH295357 2.160 10.829 12.620 -0.2266 0.3601 0.5854 61765TIP3 H195358 2.232 10.783 12.577 -1.4229 -0.7387 -0.3561 61765TIP3 H295359 2.200 10.873 12.694 1.1797 -1.4414 0.9821 61766TIP3 OH295360 7.958 5.914 11.126 -0.4169 0.2658 -0.0172 61766TIP3 H195361 8.019 5.899 11.198 -1.8403 0.0821 1.2020 61766TIP3 H295362 8.001 5.875 11.050 1.9099 1.9400 0.3018 61767TIP3 OH295363 3.289 4.994 8.314 0.9576 0.0940 -0.1902 61767TIP3 H195364 3.241 5.041 8.246 0.9335 0.5436 0.1306 61767TIP3 H295365 3.228 4.927 8.345 0.5554 0.6166 0.1653 61768TIP3 OH295366 3.617 2.179 9.118 -0.3346 -0.5292 0.5044 61768TIP3 H195367 3.522 2.187 9.109 -0.0777 0.8252 -1.8371 61768TIP3 H295368 3.638 2.097 9.074 -0.2768 0.1059 -0.6975 61769TIP3 OH295369 5.898 9.793 7.962 0.1234 0.2325 -0.0736 61769TIP3 H195370 5.879 9.744 8.041 -1.0940 0.1918 -0.3725 61769TIP3 H295371 5.990 9.774 7.943 0.3490 0.0284 1.1608 61770TIP3 OH295372 6.445 11.530 10.199 0.7468 0.3367 -0.0279 61770TIP3 H195373 6.373 11.573 10.153 2.0528 1.5683 -0.9851 61770TIP3 H295374 6.435 11.437 10.176 -1.2375 0.2805 0.8766 61771TIP3 OH295375 2.826 6.001 12.582 -0.0746 -0.2726 0.5731 61771TIP3 H195376 2.770 6.076 12.598 0.6490 0.1490 1.2141 61771TIP3 H295377 2.778 5.948 12.518 -1.3263 -0.0751 1.3027 61772TIP3 OH295378 2.335 2.149 13.404 -0.4534 -0.0092 0.4479 61772TIP3 H195379 2.425 2.182 13.406 -1.1218 2.0388 -0.5355 61772TIP3 H295380 2.341 2.061 13.441 2.1874 -0.5480 -1.0077 61773TIP3 OH295381 9.707 8.484 12.675 0.0007 -0.1476 0.3921 61773TIP3 H195382 9.674 8.449 12.758 -0.7319 -0.6298 -0.0852 61773TIP3 H295383 9.659 8.434 12.608 1.3625 -0.5286 -0.3318 61774TIP3 OH295384 5.403 3.709 9.843 -0.3879 0.7529 0.2343 61774TIP3 H195385 5.340 3.747 9.905 -0.5167 0.2677 0.4011 61774TIP3 H295386 5.349 3.667 9.777 -0.2399 0.6863 0.1555 61775TIP3 OH295387 5.144 5.705 11.834 -0.4961 0.2965 0.2105 61775TIP3 H195388 5.175 5.674 11.919 -0.4512 -0.5142 -0.0887 61775TIP3 H295389 5.176 5.795 11.828 0.9914 -0.2069 0.3137 61776TIP3 OH295390 2.963 1.855 8.602 0.2833 0.0131 0.1151 61776TIP3 H195391 3.007 1.771 8.586 1.2390 0.2140 1.4813 61776TIP3 H295392 2.961 1.863 8.697 2.2995 2.5634 0.0562 61777TIP3 OH295393 6.613 5.692 15.532 0.1533 0.4603 -0.6259 61777TIP3 H195394 6.528 5.721 15.500 -1.2572 -1.4718 1.0853 61777TIP3 H295395 6.643 5.761 15.591 -1.6459 -0.0489 0.9711 61778TIP3 OH295396 9.024 1.098 14.155 -0.4830 -0.0856 0.3113 61778TIP3 H195397 9.063 1.018 14.190 0.4722 0.5752 0.7964 61778TIP3 H295398 9.024 1.159 14.229 0.3703 0.9064 -0.4729 61779TIP3 OH295399 5.929 3.956 12.688 -0.0383 0.1268 -0.0871 61779TIP3 H195400 5.983 3.960 12.610 0.0400 -1.0635 -0.1265 61779TIP3 H295401 5.839 3.949 12.655 -0.1080 0.7574 -0.0440 61780TIP3 OH295402 9.109 6.364 13.351 0.1459 -0.0600 0.3840 61780TIP3 H195403 9.187 6.368 13.295 0.5846 -3.5415 0.5150 61780TIP3 H295404 9.046 6.314 13.300 -0.5185 -0.7358 1.8259 61781TIP3 OH295405 1.838 6.413 13.690 -0.4137 -0.1489 -0.2272 61781TIP3 H195406 1.929 6.441 13.680 -0.6232 0.2258 -1.2585 61781TIP3 H295407 1.800 6.424 13.602 -1.4868 -0.1712 0.2199 61782TIP3 OH295408 0.885 2.203 15.191 -0.0238 0.4119 0.0244 61782TIP3 H195409 0.953 2.138 15.207 -0.1843 -0.6826 -3.0174 61782TIP3 H295410 0.811 2.153 15.158 -0.7389 1.9523 -0.8596 61783TIP3 OH295411 6.483 1.340 15.349 -0.2426 -0.2593 -0.0308 61783TIP3 H195412 6.397 1.299 15.352 -0.1098 -0.5313 0.1715 61783TIP3 H295413 6.466 1.433 15.361 -0.4561 -0.3852 0.6904 61784TIP3 OH295414 4.270 10.448 13.200 -0.6837 0.9390 0.1815 61784TIP3 H195415 4.303 10.417 13.283 0.8387 -0.4290 -0.8765 61784TIP3 H295416 4.181 10.478 13.219 -0.6359 -0.0300 2.1288 61785TIP3 OH295417 6.039 5.482 15.514 0.2540 -0.2037 0.1464 61785TIP3 H195418 5.956 5.468 15.561 -0.0193 -0.5160 -0.4207 61785TIP3 H295419 6.037 5.575 15.491 0.5753 0.0488 1.0879 61786TIP3 OH295420 8.624 5.492 13.492 -0.0491 -0.0362 0.2894 61786TIP3 H195421 8.584 5.415 13.450 -1.1476 0.3701 0.5681 61786TIP3 H295422 8.645 5.462 13.580 0.0482 -0.1736 0.2221 61787TIP3 OH295423 2.746 0.359 12.821 0.1859 0.1747 -0.3349 61787TIP3 H195424 2.786 0.413 12.889 -1.3059 0.9073 -0.0046 61787TIP3 H295425 2.781 0.271 12.837 0.1785 0.4170 1.1201 61788TIP3 OH295426 3.610 2.111 10.602 0.2720 -0.2841 -0.1752 61788TIP3 H195427 3.648 2.046 10.543 -0.9445 -0.6936 -0.5332 61788TIP3 H295428 3.529 2.138 10.559 -0.2085 0.0499 0.9063 61789TIP3 OH295429 6.524 8.446 8.662 -0.3207 0.3676 0.1705 61789TIP3 H195430 6.558 8.535 8.678 1.5479 -0.5444 1.7825 61789TIP3 H295431 6.516 8.409 8.750 0.6856 -1.6343 -0.5353 61790TIP3 OH295432 0.152 4.893 7.737 0.2360 0.3386 0.0388 61790TIP3 H195433 0.104 4.845 7.805 0.3278 -2.4433 -1.6930 61790TIP3 H295434 0.114 4.981 7.740 -3.6597 -1.1178 0.1189 61791TIP3 OH295435 7.510 8.053 9.130 -0.2385 -0.2110 -0.0355 61791TIP3 H195436 7.422 8.090 9.122 -0.5757 -0.7329 1.0592 61791TIP3 H295437 7.532 8.024 9.041 -1.3793 -0.5428 -0.2213 61792TIP3 OH295438 4.780 6.510 11.535 0.3983 0.2604 -0.3253 61792TIP3 H195439 4.758 6.601 11.512 1.0613 0.6389 0.4661 61792TIP3 H295440 4.875 6.511 11.544 0.6190 -0.9556 -2.1028 61793TIP3 OH295441 7.317 1.879 13.369 -0.5047 -0.0820 -0.4415 61793TIP3 H195442 7.373 1.803 13.384 0.6435 0.6434 -0.9919 61793TIP3 H295443 7.249 1.872 13.437 1.5637 0.3017 1.7965 61794TIP3 OH295444 7.315 3.336 12.610 0.1169 0.1833 0.1297 61794TIP3 H195445 7.289 3.331 12.702 -2.0397 -1.4274 -0.4969 61794TIP3 H295446 7.409 3.320 12.611 0.1525 0.2987 2.0527 61795TIP3 OH295447 7.493 10.997 8.851 -0.4887 -0.1184 -0.1792 61795TIP3 H195448 7.441 10.957 8.920 0.3333 0.8701 1.0630 61795TIP3 H295449 7.482 10.939 8.775 -3.0980 -0.1157 0.1088 61796TIP3 OH295450 6.931 2.037 8.549 0.5017 -0.2389 0.0731 61796TIP3 H195451 6.997 1.981 8.508 1.5617 0.9205 0.1348 61796TIP3 H295452 6.916 2.107 8.486 0.6059 0.4362 0.7864 61797TIP3 OH295453 0.378 4.292 9.291 -0.2557 0.4527 -0.7517 61797TIP3 H195454 0.427 4.354 9.236 -0.0457 0.1918 -0.8616 61797TIP3 H295455 0.425 4.291 9.374 -0.1931 0.3552 -0.7887 61798TIP3 OH295456 7.944 6.399 14.760 -0.7784 -0.1788 0.0544 61798TIP3 H195457 7.870 6.457 14.779 0.0548 0.6756 0.7808 61798TIP3 H295458 7.977 6.373 14.847 0.2543 0.0803 -0.2551 61799TIP3 OH295459 9.159 5.343 11.961 0.5236 0.1280 0.4913 61799TIP3 H195460 9.201 5.304 12.037 -1.4951 0.1572 1.6780 61799TIP3 H295461 9.166 5.437 11.975 -2.7902 0.2219 2.5050 61800TIP3 OH295462 0.520 7.948 9.743 -0.1326 0.6535 -0.2449 61800TIP3 H195463 0.534 7.879 9.807 -1.9417 0.2381 -0.2325 61800TIP3 H295464 0.606 7.988 9.730 0.6440 -0.5959 0.8900 61801TIP3 OH295465 0.093 0.614 11.453 -0.0682 -0.1933 -0.6532 61801TIP3 H195466 0.118 0.607 11.361 0.9730 -1.4647 -0.3086 61801TIP3 H295467 0.161 0.668 11.492 -0.7548 0.7223 -0.7047 61802TIP3 OH295468 4.737 2.147 13.569 0.5000 0.5780 0.1708 61802TIP3 H195469 4.710 2.235 13.595 -0.4006 0.6486 -0.8886 61802TIP3 H295470 4.693 2.089 13.632 -1.8057 0.7304 -1.1648 61803TIP3 OH295471 10.568 4.333 8.668 -0.1974 -0.2768 -0.2470 61803TIP3 H195472 10.534 4.304 8.753 0.5146 -0.7040 -0.1017 61803TIP3 H295473 10.637 4.270 8.648 0.1909 0.3123 -0.7596 61804TIP3 OH295474 10.651 5.975 11.626 0.0789 0.5789 0.0188 61804TIP3 H195475 10.616 5.915 11.560 -2.1055 0.3621 1.2967 61804TIP3 H295476 10.628 5.934 11.710 -0.8710 2.8707 0.9345 61805TIP3 OH295477 7.282 1.639 10.680 0.1316 0.1659 -0.1394 61805TIP3 H195478 7.330 1.719 10.702 -1.0443 1.1464 -1.0055 61805TIP3 H295479 7.338 1.568 10.711 2.5461 1.2105 -1.7559 61806TIP3 OH295480 8.535 11.015 8.926 -0.1079 0.7283 -0.7370 61806TIP3 H195481 8.527 10.978 9.015 -0.3727 -0.5573 -1.2665 61806TIP3 H295482 8.572 11.102 8.940 -0.7521 0.8175 0.6874 61807TIP3 OH295483 8.915 3.548 7.213 -0.2061 -0.6932 0.3527 61807TIP3 H195484 8.872 3.466 7.185 -0.5683 -0.3345 -0.1567 61807TIP3 H295485 8.979 3.520 7.278 -1.7808 -1.1575 1.7737 61808TIP3 OH295486 3.801 9.825 13.787 -0.7384 -0.1661 -0.5552 61808TIP3 H195487 3.773 9.898 13.843 -0.1691 0.2461 -0.7946 61808TIP3 H295488 3.843 9.764 13.848 -0.1872 0.2474 -0.5125 61809TIP3 OH295489 2.748 6.748 11.505 -0.1932 -1.2560 0.0231 61809TIP3 H195490 2.713 6.815 11.564 -0.8073 -1.2075 -0.3891 61809TIP3 H295491 2.810 6.795 11.449 -0.9655 -0.9390 -0.5679 61810TIP3 OH295492 6.900 0.148 14.841 0.5262 0.5622 0.2268 61810TIP3 H195493 6.954 0.183 14.771 -0.3349 0.8376 -0.3226 61810TIP3 H295494 6.930 0.193 14.920 -0.1143 2.0846 -0.3606 61811TIP3 OH295495 9.758 3.748 8.828 0.5406 0.5538 -0.4823 61811TIP3 H195496 9.761 3.822 8.889 0.3382 0.1309 0.0506 61811TIP3 H295497 9.721 3.676 8.880 2.0352 -0.3222 -0.5641 61812TIP3 OH295498 4.648 4.488 13.494 -0.0652 0.0885 -0.5458 61812TIP3 H195499 4.674 4.546 13.422 -1.4805 1.4734 0.0049 61812TIP3 H295500 4.586 4.540 13.546 -2.1750 -2.2131 -0.5472 61813TIP3 OH295501 7.049 2.445 10.421 0.0863 -0.6671 -0.2002 61813TIP3 H195502 6.958 2.456 10.447 0.1381 -0.4409 -0.1078 61813TIP3 H295503 7.064 2.350 10.421 0.0619 -0.6743 0.5139 61814TIP3 OH295504 8.050 0.126 11.852 -0.0718 0.1233 -0.4984 61814TIP3 H195505 8.062 0.067 11.926 -1.9188 0.3748 0.0491 61814TIP3 H295506 7.969 0.174 11.871 0.6836 1.9440 -1.5259 61815TIP3 OH295507 9.782 4.894 13.282 -0.6527 0.2876 -0.7694 61815TIP3 H195508 9.736 4.936 13.210 -1.4428 -2.6824 -2.1427 61815TIP3 H295509 9.819 4.814 13.244 1.9931 0.3853 1.3163 61816TIP3 OH295510 8.321 0.837 9.703 -0.3916 -0.7043 -0.2444 61816TIP3 H195511 8.287 0.894 9.633 -0.9736 -1.0606 -0.2559 61816TIP3 H295512 8.355 0.761 9.656 0.8165 -0.1828 -0.2678 61817TIP3 OH295513 0.926 4.501 12.945 -0.1469 -0.2545 0.2897 61817TIP3 H195514 0.958 4.453 12.868 2.5286 1.7567 0.0004 61817TIP3 H295515 0.998 4.497 13.008 -2.1803 -1.6611 2.7358 61818TIP3 OH295516 8.729 9.513 13.922 0.1024 0.2035 -0.0764 61818TIP3 H195517 8.700 9.602 13.904 2.0246 0.4665 -2.3430 61818TIP3 H295518 8.797 9.523 13.988 0.1420 0.3846 -0.1442 61819TIP3 OH295519 10.921 1.089 12.162 0.1064 0.4143 0.0071 61819TIP3 H195520 10.877 1.007 12.185 0.1146 0.0685 -1.1590 61819TIP3 H295521 10.989 1.100 12.229 -2.0689 1.2778 2.2470 61820TIP3 OH295522 3.492 6.925 11.218 -0.6065 0.5495 0.3688 61820TIP3 H195523 3.522 7.015 11.204 -2.4938 1.0270 -1.0735 61820TIP3 H295524 3.529 6.875 11.145 -2.8855 1.0911 -1.2743 61821TIP3 OH295525 7.620 8.470 13.273 -0.0174 0.1145 -0.0757 61821TIP3 H195526 7.703 8.516 13.288 0.0261 0.0741 -0.1893 61821TIP3 H295527 7.563 8.500 13.343 -0.2929 1.0601 -0.6881 61822TIP3 OH295528 6.099 4.761 13.489 0.9026 -0.0549 0.3845 61822TIP3 H195529 6.178 4.723 13.527 0.9346 0.5875 0.9756 61822TIP3 H295530 6.044 4.781 13.565 0.6715 0.6000 0.0481 61823TIP3 OH295531 5.973 0.212 9.954 -0.4015 -0.0946 0.5158 61823TIP3 H195532 5.969 0.222 10.049 -1.9110 1.7308 0.3042 61823TIP3 H295533 6.066 0.226 9.933 -0.7052 4.3869 1.3305 61824TIP3 OH295534 11.343 8.502 11.807 -0.5770 0.4302 -0.0451 61824TIP3 H195535 11.368 8.472 11.719 0.5338 2.1932 -0.3953 61824TIP3 H295536 11.422 8.487 11.860 -0.7137 0.7940 0.2641 61825TIP3 OH295537 5.408 3.573 8.859 0.6945 0.2295 0.3485 61825TIP3 H195538 5.335 3.586 8.920 1.2769 0.8507 0.9347 61825TIP3 H295539 5.419 3.657 8.816 -1.2604 -0.8079 -2.4548 61826TIP3 OH295540 5.983 0.891 13.362 0.3996 0.3225 0.4574 61826TIP3 H195541 5.921 0.878 13.290 1.1562 0.6434 -0.2593 61826TIP3 H295542 6.064 0.851 13.332 0.3320 -0.8983 1.7429 61827TIP3 OH295543 7.760 5.728 11.953 -0.3412 0.7204 0.1464 61827TIP3 H195544 7.694 5.775 11.900 -0.5043 2.1250 1.5223 61827TIP3 H295545 7.709 5.680 12.017 -0.1170 -0.5790 -0.6158 61828TIP3 OH295546 9.420 6.062 11.362 -0.6943 0.1820 -0.3593 61828TIP3 H195547 9.486 6.024 11.420 -2.0414 1.7218 2.3554 61828TIP3 H295548 9.342 6.071 11.416 -2.0605 1.7379 -2.4291 61829TIP3 OH295549 10.655 4.485 10.140 0.0849 -0.4643 -0.1787 61829TIP3 H195550 10.731 4.489 10.198 0.9040 -0.9707 -1.1731 61829TIP3 H295551 10.587 4.442 10.191 0.2900 0.4465 0.9072 61830TIP3 OH295552 8.317 8.298 8.780 0.2294 -0.3079 0.0230 61830TIP3 H195553 8.223 8.286 8.771 -0.1416 3.2042 -3.7673 61830TIP3 H295554 8.356 8.225 8.731 -0.5207 -1.2213 0.7651 61831TIP3 OH295555 2.559 0.568 12.882 -0.2803 0.3556 0.2057 61831TIP3 H195556 2.603 0.484 12.870 -1.0476 0.1445 -1.3385 61831TIP3 H295557 2.473 0.555 12.842 0.5408 2.6901 -2.6535 61832TIP3 OH295558 8.566 2.429 11.985 -0.0189 0.5256 -0.2434 61832TIP3 H195559 8.554 2.516 12.023 -1.5179 -0.4634 1.6878 61832TIP3 H295560 8.585 2.372 12.059 -0.3372 -1.0310 -1.3132 61833TIP3 OH295561 8.262 9.401 12.749 -0.4451 -0.1780 0.1750 61833TIP3 H195562 8.203 9.415 12.824 -0.2738 0.7293 0.1502 61833TIP3 H295563 8.224 9.452 12.679 -0.8515 -1.3861 -0.5201 61834TIP3 OH295564 3.035 4.037 12.677 0.0892 0.4009 0.7002 61834TIP3 H195565 3.107 4.039 12.613 1.3216 -1.0793 1.9848 61834TIP3 H295566 2.981 4.113 12.653 0.9977 0.4459 -1.5040 61835TIP3 OH295567 10.304 0.803 12.039 -0.0795 -0.3094 0.2698 61835TIP3 H195568 10.330 0.762 11.956 0.9441 0.6654 0.0876 61835TIP3 H295569 10.312 0.733 12.104 -2.5469 -1.5712 -0.6655 61836TIP3 OH295570 8.533 11.517 9.380 -0.9711 0.1911 -0.4501 61836TIP3 H195571 8.601 11.458 9.414 -0.8593 -0.6526 -2.0375 61836TIP3 H295572 8.512 11.574 9.454 1.6760 0.6883 0.0279 61837TIP3 OH295573 3.176 6.868 13.137 -0.0995 0.3690 0.1029 61837TIP3 H195574 3.108 6.857 13.204 -1.4663 1.1071 -1.1029 61837TIP3 H295575 3.159 6.954 13.100 0.2506 -0.2443 -1.5791 61838TIP3 OH295576 3.550 4.316 12.821 -0.8085 -0.6140 0.0681 61838TIP3 H195577 3.604 4.237 12.817 -0.5044 -0.5352 1.7618 61838TIP3 H295578 3.466 4.285 12.858 -1.3281 -0.4382 -0.9320 61839TIP3 OH295579 9.156 9.779 14.023 -0.0380 0.4154 -0.3436 61839TIP3 H195580 9.063 9.778 14.046 0.0665 0.4720 0.0920 61839TIP3 H295581 9.177 9.872 14.013 -0.2005 0.3728 -1.1748 61840TIP3 OH295582 0.348 9.881 10.995 -0.9258 -0.0992 -0.4136 61840TIP3 H195583 0.274 9.862 10.938 -1.8827 0.0475 0.7462 61840TIP3 H295584 0.313 9.939 11.062 0.4978 0.8347 -0.4311 61841TIP3 OH295585 5.927 8.919 11.731 -0.1358 -0.1344 0.4037 61841TIP3 H195586 5.900 8.980 11.799 1.4619 -1.5154 2.3881 61841TIP3 H295587 5.968 8.974 11.664 -0.4986 1.1391 1.1940 61842TIP3 OH295588 0.335 0.530 12.745 -0.5457 0.2557 -0.2198 61842TIP3 H195589 0.358 0.543 12.653 1.6786 0.1420 0.2675 61842TIP3 H295590 0.344 0.436 12.760 0.3984 0.4440 0.4256 61843TIP3 OH295591 5.021 7.704 12.384 0.4740 0.6615 0.1234 61843TIP3 H195592 5.057 7.775 12.437 0.5869 -0.0173 0.9744 61843TIP3 H295593 4.993 7.638 12.447 3.7348 -1.7178 -0.6126 61844TIP3 OH295594 3.035 9.849 14.115 0.7561 0.2020 -0.5770 61844TIP3 H195595 2.950 9.807 14.123 0.2039 1.5082 0.8942 61844TIP3 H295596 3.018 9.930 14.068 0.3806 2.3157 2.8223 61845TIP3 OH295597 1.785 10.172 12.329 0.2775 -0.0196 -0.1469 61845TIP3 H195598 1.787 10.266 12.312 -0.2505 -0.4041 -2.7337 61845TIP3 H295599 1.720 10.162 12.399 -0.0353 1.5026 -0.1915 61846TIP3 OH295600 8.948 6.992 12.649 0.4911 -0.3886 -0.4323 61846TIP3 H195601 8.964 6.961 12.739 -0.8068 -0.8834 -0.3509 61846TIP3 H295602 8.853 7.001 12.644 0.7225 2.7445 -0.7699 61847TIP3 OH295603 8.594 9.989 12.093 -0.5981 -0.2005 -0.2312 61847TIP3 H195604 8.543 10.013 12.170 -1.3609 -0.1985 -0.7253 61847TIP3 H295605 8.672 9.946 12.128 1.2887 3.6367 0.8029 61848TIP3 OH295606 5.758 3.426 8.927 -0.0385 -0.3135 -0.7901 61848TIP3 H195607 5.814 3.364 8.974 -1.4385 -1.4255 -0.5236 61848TIP3 H295608 5.683 3.438 8.985 -1.0710 -0.4895 -2.0640 61849TIP3 OH295609 1.216 1.505 14.372 0.0502 -0.2707 -0.0478 61849TIP3 H195610 1.215 1.430 14.313 -0.8031 -0.6730 0.4689 61849TIP3 H295611 1.129 1.543 14.365 -0.0849 -0.3485 0.9681 61850TIP3 OH295612 0.206 5.941 12.325 0.0567 -0.2586 -0.2378 61850TIP3 H195613 0.135 5.879 12.305 -0.5807 -0.5625 2.5474 61850TIP3 H295614 0.164 6.027 12.326 -0.7638 -0.5731 2.8809 61851TIP3 OH295615 7.106 4.825 10.786 -0.5674 -0.6287 1.2806 61851TIP3 H195616 7.082 4.819 10.693 -1.5781 -0.0062 1.4920 61851TIP3 H295617 7.163 4.749 10.800 -1.1696 -1.2774 0.3758 61852TIP3 OH295618 10.784 4.716 10.018 -0.2440 -0.3653 0.3613 61852TIP3 H195619 10.701 4.678 10.046 -0.9395 0.5442 -0.3828 61852TIP3 H295620 10.838 4.641 9.994 -0.9568 -0.9546 0.5602 61853TIP3 OH295621 7.998 8.947 10.844 0.3340 -0.4143 -0.2995 61853TIP3 H195622 7.980 8.962 10.751 -0.5715 0.4514 -0.0028 61853TIP3 H295623 7.933 8.882 10.871 -1.3437 1.4520 0.3720 61854TIP3 OH295624 3.986 3.088 13.972 -0.2599 0.0356 0.0240 61854TIP3 H195625 3.932 3.026 14.021 -0.6851 1.0160 0.8414 61854TIP3 H295626 3.926 3.125 13.907 0.5664 -2.0347 -2.0250 61855TIP3 OH295627 3.417 7.438 9.776 -0.3933 -0.4368 -0.4425 61855TIP3 H195628 3.342 7.499 9.770 -1.1665 -1.4475 -1.4534 61855TIP3 H295629 3.378 7.351 9.765 1.1013 -0.9011 -2.5226 61856TIP3 OH295630 8.721 2.906 13.886 0.0396 0.0115 0.2944 61856TIP3 H195631 8.653 2.904 13.954 1.3717 -0.0357 1.6924 61856TIP3 H295632 8.789 2.963 13.922 2.1242 -2.3743 0.3887 61857TIP3 OH295633 7.621 1.188 11.958 0.2197 -0.1436 0.4636 61857TIP3 H195634 7.610 1.281 11.939 0.0756 0.0869 1.6100 61857TIP3 H295635 7.632 1.147 11.872 0.3624 0.9354 -0.0466 61858TIP3 OH295636 10.361 3.936 13.927 0.1517 -0.0712 -0.2932 61858TIP3 H195637 10.454 3.944 13.909 0.2724 -2.3944 -1.0111 61858TIP3 H295638 10.322 4.014 13.887 1.7545 1.0362 0.1771 61859TIP3 OH295639 2.935 3.963 14.756 0.0900 0.3447 -0.1701 61859TIP3 H195640 2.961 3.942 14.846 -1.8120 -0.5163 0.2347 61859TIP3 H295641 2.946 4.058 14.750 1.4236 0.2616 0.5391 61860TIP3 OH295642 7.196 4.550 11.976 -0.0286 0.3076 -0.0112 61860TIP3 H195643 7.152 4.538 11.892 0.0474 1.4852 -0.2490 61860TIP3 H295644 7.191 4.645 11.992 0.9112 0.2464 0.7753 61861TIP3 OH295645 5.789 9.083 11.313 0.6936 0.0305 -0.1211 61861TIP3 H195646 5.852 9.015 11.338 0.5424 0.1473 0.5927 61861TIP3 H295647 5.813 9.105 11.223 -0.0179 -1.8427 -0.8282 61862TIP3 OH295648 7.859 5.002 15.669 0.2161 -0.0657 0.0285 61862TIP3 H195649 7.767 4.981 15.657 0.1472 0.6557 -0.8571 61862TIP3 H295650 7.861 5.096 15.685 0.7930 -0.0834 0.1053 61863TIP3 OH295651 7.951 6.524 13.399 0.1608 0.3768 -0.2692 61863TIP3 H195652 7.967 6.438 13.361 -0.9033 -0.2021 0.5278 61863TIP3 H295653 7.998 6.585 13.342 0.2851 -0.6499 -1.2951 61864TIP3 OH295654 9.946 6.626 14.924 0.0374 -0.2703 0.4616 61864TIP3 H195655 9.910 6.547 14.964 -1.1220 0.0960 0.2008 61864TIP3 H295656 9.968 6.683 14.998 0.0058 -0.4754 0.6284 61865TIP3 OH295657 8.256 4.297 13.187 0.3263 -0.0097 -0.5944 61865TIP3 H195658 8.323 4.296 13.256 -1.3632 -0.6818 1.1415 61865TIP3 H295659 8.237 4.205 13.171 -0.2669 0.1720 -0.9663 61866TIP3 OH295660 3.496 8.902 9.251 -0.5079 0.7750 -0.1152 61866TIP3 H195661 3.542 8.829 9.209 -0.4401 0.3101 0.7589 61866TIP3 H295662 3.516 8.894 9.344 -1.9436 0.8596 0.2302 61867TIP3 OH295663 8.715 10.487 13.004 -0.3674 0.2297 0.4217 61867TIP3 H195664 8.685 10.528 13.085 -1.0358 -1.3262 1.0019 61867TIP3 H295665 8.809 10.502 13.003 -0.4975 1.1600 0.9438 61868TIP3 OH295666 6.865 9.813 12.002 0.0635 0.1074 -0.5024 61868TIP3 H195667 6.902 9.880 11.945 0.5747 1.8383 1.7043 61868TIP3 H295668 6.775 9.840 12.017 -0.1498 -0.4805 -0.6837 61869TIP3 OH295669 0.390 7.806 14.599 0.4148 0.6134 -0.3034 61869TIP3 H195670 0.333 7.782 14.673 -0.4887 -0.7219 -1.3882 61869TIP3 H295671 0.477 7.779 14.627 -0.1233 -1.2050 -0.2493 61870TIP3 OH295672 10.827 11.121 14.673 0.4997 0.2522 0.1104 61870TIP3 H195673 10.885 11.194 14.653 -0.8730 1.4344 0.2421 61870TIP3 H295674 10.872 11.072 14.742 3.0746 -1.1099 -2.3896 61871TIP3 OH295675 11.482 3.563 11.578 0.2679 -0.0743 0.5109 61871TIP3 H195676 11.391 3.582 11.557 -0.1497 -1.8755 0.5255 61871TIP3 H295677 11.527 3.647 11.570 -1.5846 1.1026 1.6531 61872TIP3 OH295678 7.657 7.456 12.441 -0.8312 0.4893 -0.0883 61872TIP3 H195679 7.664 7.532 12.383 -2.3846 0.5307 -0.2810 61872TIP3 H295680 7.670 7.381 12.384 0.6403 0.5905 0.0886 61873TIP3 OH295681 1.439 6.346 11.486 0.1244 -0.0011 -0.3394 61873TIP3 H195682 1.351 6.327 11.519 -0.2994 1.5106 -0.5068 61873TIP3 H295683 1.460 6.432 11.524 0.1700 1.1986 -2.8344 61874TIP3 OH295684 10.298 11.076 14.839 -0.2762 -1.1698 0.1106 61874TIP3 H195685 10.388 11.096 14.864 -0.3782 1.1614 -1.1186 61874TIP3 H295686 10.246 11.104 14.915 -0.1008 -0.3620 -0.0516 61875TIP3 OH295687 5.094 7.552 14.967 0.5326 0.0597 0.3477 61875TIP3 H195688 5.183 7.540 14.999 0.5266 -0.3655 0.2238 61875TIP3 H295689 5.038 7.534 15.043 0.4416 -2.8449 -0.2745 61876TIP3 OH295690 8.626 5.793 14.771 0.3959 0.5568 0.1567 61876TIP3 H195691 8.687 5.832 14.835 0.7258 -1.0320 0.8610 61876TIP3 H295692 8.586 5.720 14.818 -1.3432 0.9540 -0.6372 61877TIP3 OH295693 1.493 5.171 9.092 0.8107 -0.1109 -0.4490 61877TIP3 H195694 1.457 5.097 9.140 -1.1989 0.7755 -0.4747 61877TIP3 H295695 1.418 5.207 9.044 2.2891 0.3192 -2.5798 61878TIP3 OH295696 7.259 9.622 8.090 0.0508 -0.5788 -0.6455 61878TIP3 H195697 7.233 9.714 8.093 0.9385 -0.3301 0.1941 61878TIP3 H295698 7.268 9.603 7.996 -1.2788 -0.1580 -0.8696 61879TIP3 OH295699 9.420 0.430 14.514 -0.3571 0.0410 0.2603 61879TIP3 H195700 9.437 0.465 14.427 -1.4923 -3.7640 -1.6966 61879TIP3 H295701 9.496 0.376 14.534 -0.5346 0.1272 1.2302 61880TIP3 OH295702 11.264 6.481 12.270 -0.0108 0.3217 -0.4218 61880TIP3 H195703 11.244 6.572 12.248 -1.4039 0.4283 1.0762 61880TIP3 H295704 11.332 6.487 12.337 -0.3602 0.2842 -0.0610 61881TIP3 OH295705 6.603 8.372 10.676 -0.0009 -0.0574 -0.1312 61881TIP3 H195706 6.673 8.362 10.611 -0.0586 -1.0365 -0.0638 61881TIP3 H295707 6.523 8.349 10.629 0.0099 -1.2251 0.3852 61882TIP3 OH295708 11.388 11.153 12.086 0.5497 -0.2874 0.3689 61882TIP3 H195709 11.406 11.247 12.093 -0.6578 0.0835 -1.1895 61882TIP3 H295710 11.474 11.112 12.095 1.9926 1.2667 -4.0557 61883TIP3 OH295711 8.984 5.642 14.003 -0.6967 0.1160 0.0918 61883TIP3 H195712 8.900 5.673 13.970 0.6254 0.3233 -3.4331 61883TIP3 H295713 9.033 5.721 14.023 -0.2889 0.0872 -0.7756 61884TIP3 OH295714 5.925 9.073 8.505 0.2415 0.3732 -0.2194 61884TIP3 H195715 5.974 8.992 8.522 0.1202 0.2078 -0.6673 61884TIP3 H295716 5.961 9.135 8.568 0.5622 0.0619 -0.0908 61885TIP3 OH295717 7.421 1.641 8.251 0.4293 -0.2253 -0.0763 61885TIP3 H195718 7.433 1.574 8.184 0.3731 0.0432 -0.3600 61885TIP3 H295719 7.346 1.611 8.302 1.7600 -1.5085 1.2124 61886TIP3 OH295720 11.330 2.952 8.532 0.8215 -0.0472 -0.1774 61886TIP3 H195721 11.358 2.888 8.597 1.9389 0.6096 0.0070 61886TIP3 H295722 11.305 2.899 8.456 -0.4614 -0.8204 0.7332 61887TIP3 OH295723 7.193 0.964 14.881 -0.4478 -0.8294 0.3123 61887TIP3 H195724 7.266 0.914 14.919 -0.9021 -1.3957 0.4573 61887TIP3 H295725 7.148 1.001 14.957 0.4076 0.5706 0.1651 61888TIP3 OH295726 7.235 7.434 10.941 -0.1770 0.4290 0.3969 61888TIP3 H195727 7.162 7.450 10.882 -1.2904 -0.4806 1.4623 61888TIP3 H295728 7.290 7.372 10.894 -0.9348 -0.1161 0.2070 61889TIP3 OH295729 0.804 9.004 11.898 -0.1642 -0.1335 0.2648 61889TIP3 H195730 0.824 9.042 11.984 0.7591 0.1453 -0.0620 61889TIP3 H295731 0.768 8.918 11.918 0.6970 -0.3603 0.9207 61890TIP3 OH295732 8.721 3.084 11.673 0.3114 -0.3030 0.4166 61890TIP3 H195733 8.794 3.118 11.621 0.4082 -1.4993 -0.2670 61890TIP3 H295734 8.643 3.121 11.631 0.4048 -1.0295 -0.4153 61891TIP3 OH295735 8.343 8.434 12.560 -0.3844 0.3243 0.1555 61891TIP3 H195736 8.356 8.431 12.654 0.1286 1.4896 0.1315 61891TIP3 H295737 8.329 8.527 12.540 0.2151 0.1869 -1.0022 61892TIP3 OH295738 4.972 1.337 10.010 -0.2276 0.6625 -0.1537 61892TIP3 H195739 4.918 1.267 10.047 -3.0403 1.4397 -2.4105 61892TIP3 H295740 5.026 1.294 9.944 -0.8846 0.3999 -0.5255 61893TIP3 OH295741 11.373 4.940 14.415 0.3367 0.4377 0.0527 61893TIP3 H195742 11.342 4.851 14.436 -0.0723 0.9655 1.9041 61893TIP3 H295743 11.463 4.941 14.447 0.8736 0.2206 -1.4187 61894TIP3 OH295744 3.259 6.466 9.295 0.1688 -0.1936 -0.4381 61894TIP3 H195745 3.350 6.471 9.266 0.2945 1.1693 0.1206 61894TIP3 H295746 3.258 6.510 9.380 -0.8105 -1.2184 0.1172 61895TIP3 OH295747 8.261 3.768 8.275 0.1266 -0.4700 0.3094 61895TIP3 H195748 8.220 3.682 8.267 -0.3838 -0.6819 3.7364 61895TIP3 H295749 8.343 3.760 8.226 -1.0262 -2.0303 -1.5342 61896TIP3 OH295750 10.624 5.006 8.653 -0.1534 -0.3080 -0.1912 61896TIP3 H195751 10.612 5.101 8.659 -0.4591 -0.3838 0.4457 61896TIP3 H295752 10.603 4.973 8.741 -1.6676 -1.1555 -0.8345 61897TIP3 OH295753 3.277 10.329 9.260 0.7521 -0.2141 0.4360 61897TIP3 H195754 3.225 10.255 9.231 -1.5513 1.0576 1.0209 61897TIP3 H295755 3.341 10.344 9.190 -1.3042 -0.3387 -1.5659 61898TIP3 OH295756 9.056 0.482 8.985 -0.2080 0.9601 -0.1949 61898TIP3 H195757 9.005 0.478 9.066 -1.2075 0.8422 -0.8120 61898TIP3 H295758 9.027 0.563 8.942 1.0652 1.5635 0.0298 61899TIP3 OH295759 10.022 4.391 12.933 -0.1961 -0.5599 -0.1022 61899TIP3 H195760 10.057 4.379 13.021 -2.0838 -0.7352 0.6562 61899TIP3 H295761 9.935 4.353 12.936 0.3319 -2.2268 -2.5577 61900TIP3 OH295762 1.155 9.841 14.548 0.0856 0.3407 0.0735 61900TIP3 H195763 1.122 9.830 14.637 0.2428 3.0258 0.5572 61900TIP3 H295764 1.250 9.848 14.557 0.0605 1.2087 -0.1945 61901TIP3 OH295765 9.049 1.240 12.623 0.2808 0.0864 0.0248 61901TIP3 H195766 9.143 1.237 12.604 0.1168 -1.4809 -0.6795 61901TIP3 H295767 9.043 1.217 12.716 0.6313 0.9639 0.2734 61902TIP3 OH295768 11.519 8.771 11.687 0.1470 -0.1790 0.3381 61902TIP3 H195769 11.434 8.815 11.689 0.0704 -0.2890 3.2069 61902TIP3 H295770 11.581 8.840 11.663 -0.6621 -0.0286 -1.4664 61903TIP3 OH295771 7.867 10.870 11.532 0.0323 0.1496 0.5305 61903TIP3 H195772 7.799 10.937 11.533 -0.5313 -0.4028 -0.2104 61903TIP3 H295773 7.840 10.808 11.465 0.2341 -1.1652 1.6157 61904TIP3 OH295774 1.933 6.154 11.794 0.4735 -0.1423 -0.0611 61904TIP3 H195775 1.842 6.177 11.777 0.7107 0.8154 -0.0747 61904TIP3 H295776 1.931 6.108 11.878 -0.1527 -1.1028 -0.5899 61905TIP3 OH295777 2.958 5.627 8.148 0.0378 -0.0361 -0.6758 61905TIP3 H195778 3.032 5.630 8.208 -0.5704 -1.9519 0.2583 61905TIP3 H295779 2.961 5.539 8.110 -1.5814 -0.0543 -0.8333 61906TIP3 OH295780 5.961 3.188 13.923 -0.0392 -0.1280 -0.7541 61906TIP3 H195781 5.917 3.153 14.001 0.3316 -0.7670 -0.8187 61906TIP3 H295782 5.985 3.277 13.947 -1.1734 0.1655 -0.6474 61907TIP3 OH295783 4.361 4.345 13.654 0.2239 -0.6651 0.3398 61907TIP3 H195784 4.359 4.323 13.561 0.8962 -0.0138 0.1606 61907TIP3 H295785 4.422 4.282 13.692 -0.0687 -0.9466 0.3560 61908TIP3 OH295786 2.051 4.182 11.486 0.3576 -0.5379 -0.2923 61908TIP3 H195787 2.047 4.100 11.534 0.5111 -0.8528 -0.8051 61908TIP3 H295788 2.129 4.174 11.431 1.8006 0.9473 1.4143 61909TIP3 OH295789 10.921 8.106 14.200 -0.2991 0.6288 0.1519 61909TIP3 H195790 10.944 8.082 14.290 -1.4576 1.3523 0.6533 61909TIP3 H295791 10.896 8.198 14.205 -2.7721 0.0662 -0.4071 61910TIP3 OH295792 5.991 2.650 10.201 -0.3291 0.3708 -0.5165 61910TIP3 H195793 6.035 2.616 10.123 1.7970 0.3255 0.6105 61910TIP3 H295794 5.921 2.706 10.168 -0.6635 -1.0904 -2.4146 61911TIP3 OH295795 0.731 2.459 7.655 0.2390 -0.2906 0.3836 61911TIP3 H195796 0.753 2.480 7.564 0.8460 0.1122 0.6159 61911TIP3 H295797 0.681 2.378 7.649 -0.8640 0.4184 -0.4127 61912TIP3 OH295798 2.437 8.915 11.063 0.0015 0.1189 -0.1004 61912TIP3 H195799 2.503 8.968 11.107 -0.0243 0.8873 -0.9716 61912TIP3 H295800 2.353 8.950 11.093 -0.0475 -0.9684 1.1423 61913TIP3 OH295801 0.441 10.567 13.325 0.5812 -0.6893 -0.9576 61913TIP3 H195802 0.390 10.628 13.271 4.7644 2.6460 -1.6930 61913TIP3 H295803 0.520 10.551 13.274 3.6487 0.5519 2.9285 61914TIP3 OH295804 9.724 5.766 14.976 -0.5987 -0.0301 0.1898 61914TIP3 H195805 9.673 5.842 15.003 -0.4105 0.4179 -0.6794 61914TIP3 H295806 9.806 5.773 15.026 -0.7176 0.1514 0.3601 61915TIP3 OH295807 10.221 7.519 10.569 0.4017 0.0909 -0.6086 61915TIP3 H195808 10.168 7.443 10.591 1.6867 -0.6270 0.1523 61915TIP3 H295809 10.158 7.587 10.543 -0.7828 -1.1369 -1.0427 61916TIP3 OH295810 0.482 6.946 7.816 0.2483 0.2226 0.0002 61916TIP3 H195811 0.412 6.995 7.773 0.1419 0.0521 -0.0207 61916TIP3 H295812 0.516 6.887 7.749 1.4108 1.3292 -0.4363 61917TIP3 OH295813 3.059 6.861 9.083 0.6389 -0.0118 0.4878 61917TIP3 H195814 3.019 6.857 8.996 3.2111 -1.0985 -0.7440 61917TIP3 H295815 3.036 6.778 9.124 1.7415 -0.7186 -0.2915 61918TIP3 OH295816 2.225 6.477 14.805 -0.6139 0.3985 0.0584 61918TIP3 H195817 2.266 6.523 14.731 0.4092 -0.9084 -0.2401 61918TIP3 H295818 2.177 6.405 14.764 0.5679 -0.7827 0.6614 61919TIP3 OH295819 5.409 4.271 14.412 0.2139 -0.2625 0.1994 61919TIP3 H195820 5.403 4.215 14.335 0.3372 0.3518 -0.2620 61919TIP3 H295821 5.434 4.211 14.483 1.7789 -0.5776 -0.5764 61920TIP3 OH295822 0.562 2.803 14.113 -0.7605 -0.2435 -0.2006 61920TIP3 H195823 0.654 2.796 14.087 -0.4142 -1.5504 1.2410 61920TIP3 H295824 0.520 2.724 14.076 -0.9421 -0.4873 0.5178 61921TIP3 OH295825 9.729 7.438 11.588 -0.3833 0.1050 0.6922 61921TIP3 H195826 9.714 7.480 11.503 0.6383 1.3448 1.0959 61921TIP3 H295827 9.668 7.481 11.647 -0.0021 0.3665 0.9042 61922TIP3 OH295828 10.663 0.080 12.132 0.4483 -0.0650 -0.1682 61922TIP3 H195829 10.701 -0.007 12.115 1.9862 0.7075 -0.8558 61922TIP3 H295830 10.711 0.112 12.209 -0.5839 -0.0720 0.5007 61923TIP3 OH295831 11.407 6.645 14.266 0.8569 -0.2267 0.0300 61923TIP3 H195832 11.394 6.557 14.229 0.4867 -0.3204 0.3757 61923TIP3 H295833 11.329 6.660 14.320 0.5005 0.6636 -0.7082 61924TIP3 OH295834 5.017 7.472 12.052 0.1861 0.1339 0.2712 61924TIP3 H195835 4.943 7.533 12.057 1.1310 1.2417 1.4203 61924TIP3 H295836 5.077 7.512 11.989 -0.4683 -1.1072 -1.1818 61925TIP3 OH295837 2.953 2.598 14.497 0.1971 -0.3412 -0.1664 61925TIP3 H195838 2.875 2.544 14.490 -0.5268 0.5749 0.5089 61925TIP3 H295839 2.941 2.666 14.431 -1.2115 1.7101 2.0105 61926TIP3 OH295840 3.939 11.265 10.346 -0.3111 0.0917 0.3971 61926TIP3 H195841 3.924 11.171 10.356 0.2444 0.1440 2.1305 61926TIP3 H295842 4.032 11.277 10.366 -0.1620 0.9068 -0.7089 61927TIP3 OH295843 7.603 2.373 14.575 -0.5281 -0.3630 -0.1899 61927TIP3 H195844 7.556 2.411 14.501 -0.0799 -1.2017 -0.9344 61927TIP3 H295845 7.688 2.349 14.539 1.2202 2.6208 1.4685 61928TIP3 OH295846 1.930 1.984 12.292 -0.1116 -0.4035 -0.2618 61928TIP3 H195847 1.895 1.898 12.271 1.3183 -1.3033 0.8433 61928TIP3 H295848 2.011 1.990 12.242 1.6662 -1.2536 2.3129 61929TIP3 OH295849 4.088 10.304 9.844 0.8712 0.3700 -0.0418 61929TIP3 H195850 4.087 10.240 9.772 0.1051 0.3704 -0.0349 61929TIP3 H295851 4.056 10.385 9.804 1.5597 0.6870 0.0237 61930TIP3 OH295852 11.081 9.992 8.626 -0.2720 -0.1646 -0.0869 61930TIP3 H195853 11.091 10.047 8.703 -1.0483 -0.2477 0.0874 61930TIP3 H295854 11.128 9.911 8.647 -2.2864 -1.0681 1.2177 61931TIP3 OH295855 2.356 2.874 9.141 -0.9989 -0.1807 0.3636 61931TIP3 H195856 2.386 2.787 9.168 -0.7429 0.3385 1.8447 61931TIP3 H295857 2.388 2.932 9.210 0.3592 1.3577 -1.4800 61932TIP3 OH295858 8.181 7.590 11.561 0.3378 0.1377 -0.2032 61932TIP3 H195859 8.142 7.608 11.475 -0.7271 2.1582 0.6273 61932TIP3 H295860 8.275 7.601 11.548 0.2452 -0.2307 -1.2568 61933TIP3 OH295861 6.047 7.272 13.005 -0.2736 0.3857 -0.2989 61933TIP3 H195862 6.040 7.359 13.045 0.6038 0.2278 0.2334 61933TIP3 H295863 5.995 7.278 12.925 -2.6603 0.5191 1.1662 61934TIP3 OH295864 6.939 8.247 8.993 0.2780 -0.2968 0.2393 61934TIP3 H195865 6.994 8.177 9.029 0.7790 -0.5709 -1.0083 61934TIP3 H295866 6.900 8.208 8.914 -1.3634 0.0437 0.8293 61935TIP3 OH295867 1.400 8.774 13.005 -0.5258 -0.3504 -0.3617 61935TIP3 H195868 1.309 8.747 12.997 -0.4515 -0.1787 -2.1260 61935TIP3 H295869 1.397 8.870 13.006 -0.3535 -0.3366 -0.7841 61936TIP3 OH295870 9.356 4.864 15.517 -0.0902 -0.3484 0.0813 61936TIP3 H195871 9.384 4.789 15.569 0.6823 -0.6878 -0.7992 61936TIP3 H295872 9.261 4.857 15.512 0.0629 -2.1733 -1.2920 61937TIP3 OH295873 3.382 3.940 8.552 0.3337 0.1411 0.3325 61937TIP3 H195874 3.395 3.854 8.510 1.4338 -0.4047 1.7126 61937TIP3 H295875 3.447 3.996 8.511 1.8085 -0.5417 1.6265 61938TIP3 OH295876 0.203 3.167 10.653 -0.2810 0.2678 -0.4825 61938TIP3 H195877 0.155 3.203 10.578 0.9079 0.4161 -1.1897 61938TIP3 H295878 0.192 3.233 10.722 -2.9725 -0.7041 0.1714 61939TIP3 OH295879 7.906 8.211 14.806 -0.1129 -0.5199 -0.1035 61939TIP3 H195880 7.995 8.213 14.771 0.4563 -1.5402 1.2105 61939TIP3 H295881 7.851 8.247 14.736 1.3252 0.1324 -0.9258 61940TIP3 OH295882 10.258 11.228 13.947 -0.0664 0.1531 -1.2118 61940TIP3 H195883 10.204 11.258 14.021 0.4947 -2.3409 0.3570 61940TIP3 H295884 10.213 11.149 13.916 2.6137 -2.2107 0.3616 61941TIP3 OH295885 5.793 6.989 15.460 0.1010 -0.2654 0.1747 61941TIP3 H195886 5.799 6.941 15.543 -2.5437 0.8027 1.0657 61941TIP3 H295887 5.772 7.079 15.485 -0.4301 0.1580 -1.6380 61942TIP3 OH295888 10.746 1.231 14.168 -0.0617 -0.0619 0.1831 61942TIP3 H195889 10.746 1.149 14.217 0.7471 -0.3355 -0.2634 61942TIP3 H295890 10.681 1.218 14.099 0.0318 -0.3086 0.1436 61943TIP3 OH295891 10.677 0.260 9.196 0.3738 0.1541 -0.4203 61943TIP3 H195892 10.615 0.277 9.126 -2.6706 -1.0260 1.7670 61943TIP3 H295893 10.703 0.169 9.183 1.2336 0.4722 -0.9988 61944TIP3 OH295894 5.155 3.276 10.728 0.4385 -0.0533 -0.6009 61944TIP3 H195895 5.198 3.213 10.671 0.4886 1.1603 -1.9527 61944TIP3 H295896 5.141 3.353 10.673 -0.2867 0.8563 0.7943 61945TIP3 OH295897 1.891 9.061 12.365 0.7413 0.2924 0.0136 61945TIP3 H195898 1.835 8.983 12.368 0.5901 0.3120 -1.6582 61945TIP3 H295899 1.971 9.034 12.410 1.7150 -1.7400 -2.6283 61946TIP3 OH295900 10.696 9.816 14.162 -0.4906 0.0575 -0.1259 61946TIP3 H195901 10.704 9.771 14.246 2.0304 0.0119 -0.3176 61946TIP3 H295902 10.744 9.898 14.174 0.0506 -0.0215 -1.5462 61947TIP3 OH295903 5.644 0.887 13.372 -0.0086 0.5179 0.1503 61947TIP3 H195904 5.625 0.960 13.312 0.4585 -0.1659 -0.8679 61947TIP3 H295905 5.728 0.852 13.341 -1.1365 -1.6981 -0.6930 61948TIP3 OH295906 11.029 4.535 12.030 0.1697 -0.3065 -0.1328 61948TIP3 H195907 11.117 4.562 12.004 -0.6897 2.7003 -0.2839 61948TIP3 H295908 11.041 4.496 12.117 1.5167 1.4570 0.5463 61949TIP3 OH295909 10.272 6.892 14.999 0.2391 -0.8914 -0.4875 61949TIP3 H195910 10.289 6.835 15.074 -0.2444 3.1390 3.0631 61949TIP3 H295911 10.356 6.933 14.980 0.2620 -1.5694 -1.9370 61950TIP3 OH295912 10.398 5.395 15.300 0.5949 -0.0723 -0.1165 61950TIP3 H195913 10.311 5.359 15.286 1.3376 -2.2616 0.4861 61950TIP3 H295914 10.384 5.472 15.355 -0.7768 -2.1460 2.6665 61951TIP3 OH295915 1.423 5.455 11.885 -0.2342 -0.1061 -0.6881 61951TIP3 H195916 1.331 5.449 11.860 -0.6386 0.6193 0.5142 61951TIP3 H295917 1.439 5.548 11.898 0.8212 -0.1723 -1.3454 61952TIP3 OH295918 1.168 9.545 11.654 0.3236 0.1873 -0.3467 61952TIP3 H195919 1.213 9.615 11.701 0.2610 -1.0362 1.5989 61952TIP3 H295920 1.075 9.569 11.659 0.4564 1.1024 -1.6759 61953TIP3 OH295921 10.596 4.938 12.236 -0.2093 0.8001 0.8710 61953TIP3 H195922 10.506 4.910 12.253 -0.3601 1.3254 0.9503 61953TIP3 H295923 10.588 5.002 12.165 -0.0102 1.6084 1.5705 61954TIP3 OH295924 5.354 7.068 10.454 0.1271 0.7401 -0.1539 61954TIP3 H195925 5.424 7.120 10.494 1.3500 0.8111 -2.2149 61954TIP3 H295926 5.398 6.989 10.422 -0.7294 0.7663 -1.4713 61955TIP3 OH295927 6.818 6.443 14.116 -0.1515 -0.5894 0.3564 61955TIP3 H195928 6.852 6.358 14.145 1.7070 0.8269 2.6962 61955TIP3 H295929 6.739 6.455 14.168 -0.3399 -0.8026 0.1242 61956TIP3 OH295930 7.717 6.188 14.643 -0.1500 0.2008 0.2695 61956TIP3 H195931 7.625 6.164 14.656 -0.0189 0.6504 2.3641 61956TIP3 H295932 7.722 6.279 14.670 0.5008 0.9032 -2.0544 61957TIP3 OH295933 5.578 11.084 10.440 -0.5207 -0.3405 -0.0137 61957TIP3 H195934 5.518 11.022 10.480 -0.0214 -0.1538 1.0678 61957TIP3 H295935 5.548 11.170 10.471 -2.7919 0.3344 -3.4884 61958TIP3 OH295936 4.148 2.943 12.797 0.1526 -0.1984 0.6137 61958TIP3 H195937 4.127 2.867 12.850 -1.1834 1.6833 2.9736 61958TIP3 H295938 4.176 3.010 12.860 1.1478 1.3531 -1.3346 61959TIP3 OH295939 5.353 5.802 8.520 -0.2962 -0.1020 0.4017 61959TIP3 H195940 5.325 5.739 8.453 1.1975 -0.5915 0.1971 61959TIP3 H295941 5.353 5.752 8.601 0.4164 -0.2389 0.3217 61960TIP3 OH295942 6.817 0.306 14.440 -0.0759 -0.4640 -0.0246 61960TIP3 H195943 6.868 0.271 14.367 -0.7990 -1.0967 -0.2412 61960TIP3 H295944 6.861 0.388 14.463 0.0628 -0.1556 -1.2906 61961TIP3 OH295945 9.615 5.341 10.489 0.5315 0.6825 0.0576 61961TIP3 H195946 9.565 5.350 10.408 0.3498 -0.3008 0.0523 61961TIP3 H295947 9.695 5.297 10.463 -0.6414 -2.0624 0.7808 61962TIP3 OH295948 3.666 7.278 11.455 0.7313 0.7004 0.1133 61962TIP3 H195949 3.587 7.282 11.508 0.7212 -0.3856 0.2118 61962TIP3 H295950 3.688 7.369 11.437 -0.3334 1.0255 0.3874 61963TIP3 OH295951 9.784 7.238 10.168 -0.2971 0.1335 0.1202 61963TIP3 H195952 9.731 7.163 10.141 2.2432 -1.8853 0.4340 61963TIP3 H295953 9.725 7.288 10.225 -2.2306 -1.3414 -0.4626 61964TIP3 OH295954 10.208 7.964 11.872 0.6915 -0.2914 -0.2787 61964TIP3 H195955 10.174 7.933 11.956 -0.2623 0.1917 -0.4746 61964TIP3 H295956 10.263 7.893 11.840 -1.0247 -1.5693 -0.4749 61965TIP3 OH295957 7.660 5.651 12.845 -0.0906 -0.1734 -0.1355 61965TIP3 H195958 7.683 5.740 12.870 -0.6984 -0.0560 0.0153 61965TIP3 H295959 7.736 5.598 12.870 -0.4746 0.0156 1.5123 61966TIP3 OH295960 8.746 11.111 14.341 -0.3870 1.0332 0.1549 61966TIP3 H195961 8.666 11.076 14.380 0.1746 0.1859 0.5880 61966TIP3 H295962 8.747 11.203 14.368 -0.3870 0.6551 1.5688 61967TIP3 OH295963 1.032 3.534 11.605 0.1514 -0.0006 0.3084 61967TIP3 H195964 1.063 3.505 11.691 -0.9849 3.5086 2.0954 61967TIP3 H295965 0.946 3.493 11.595 -0.1252 0.2844 1.3503 61968TIP3 OH295966 1.800 7.405 14.601 -0.1985 -0.0689 -0.1734 61968TIP3 H195967 1.838 7.408 14.689 -2.2371 -0.3687 0.7904 61968TIP3 H295968 1.764 7.492 14.587 -0.6653 -0.2859 -0.3370 61969TIP3 OH295969 10.469 6.174 9.616 0.1550 0.4045 0.0040 61969TIP3 H195970 10.418 6.251 9.643 1.1318 1.3674 -0.7964 61969TIP3 H295971 10.482 6.186 9.522 1.1953 -0.2037 0.0562 61970TIP3 OH295972 10.509 6.372 11.821 0.2348 -0.0194 0.0767 61970TIP3 H195973 10.500 6.421 11.902 0.7153 -0.3583 0.3375 61970TIP3 H295974 10.430 6.318 11.817 0.5935 -0.6081 0.7386 61971TIP3 OH295975 8.141 5.438 8.274 0.0632 -0.3516 -0.4520 61971TIP3 H195976 8.090 5.361 8.246 -1.3892 0.3271 0.1846 61971TIP3 H295977 8.102 5.462 8.358 -0.5441 1.9519 -1.3196 61972TIP3 OH295978 6.588 6.598 13.163 0.1755 -0.3065 -0.1668 61972TIP3 H195979 6.644 6.573 13.237 0.1106 -1.9022 -0.6234 61972TIP3 H295980 6.502 6.614 13.202 0.6035 0.8709 0.3564 61973TIP3 OH295981 5.575 0.874 9.214 -0.1199 -0.2023 -0.2182 61973TIP3 H195982 5.508 0.920 9.264 0.3071 -0.3339 0.4789 61973TIP3 H295983 5.591 0.930 9.138 -0.1267 0.4393 0.2530 61974TIP3 OH295984 4.446 5.227 14.580 0.0956 -0.5393 0.2404 61974TIP3 H195985 4.383 5.241 14.509 1.3681 -0.8968 -1.0000 61974TIP3 H295986 4.421 5.292 14.646 0.6050 1.8472 -1.7412 61975TIP3 OH295987 4.686 10.738 13.134 0.0378 -0.2054 0.0742 61975TIP3 H195988 4.688 10.698 13.047 0.7707 -1.7433 0.7594 61975TIP3 H295989 4.776 10.769 13.148 -0.3671 1.1519 -0.1823 61976TIP3 OH295990 3.738 4.468 9.504 -0.0517 -0.4073 -0.2423 61976TIP3 H195991 3.651 4.485 9.540 -0.0371 1.2572 -0.8951 61976TIP3 H295992 3.797 4.481 9.578 -0.2655 -0.3340 -0.0829 61977TIP3 OH295993 6.268 8.861 11.942 -0.2729 -0.7139 -0.1768 61977TIP3 H195994 6.265 8.951 11.976 1.3836 0.1026 -2.0337 61977TIP3 H295995 6.206 8.813 11.998 0.4512 1.0518 2.3275 61978TIP3 OH295996 7.512 1.402 14.144 -0.0296 0.5665 -0.2669 61978TIP3 H195997 7.445 1.465 14.115 0.4018 0.6885 -1.0378 61978TIP3 H295998 7.556 1.376 14.063 -0.1186 -0.6451 0.0446 61979TIP3 OH295999 4.451 7.598 12.637 -0.0573 0.2214 0.0008 61979TIP3 H196000 4.381 7.663 12.643 -0.6899 -0.4597 0.1862 61979TIP3 H296001 4.530 7.645 12.666 -0.1337 1.4173 -1.5800 61980TIP3 OH296002 1.191 2.881 11.432 0.1278 0.3250 0.7938 61980TIP3 H196003 1.106 2.925 11.437 0.5396 1.2322 0.1596 61980TIP3 H296004 1.254 2.952 11.422 1.0565 -0.2867 2.0823 61981TIP3 OH296005 0.929 4.795 8.135 0.3966 -0.0618 0.2699 61981TIP3 H196006 0.906 4.851 8.060 0.2760 -2.5482 -1.7093 61981TIP3 H296007 0.845 4.767 8.170 0.3530 -1.7885 -1.0731 61982TIP3 OH296008 5.661 6.913 9.396 0.2333 0.0934 0.5529 61982TIP3 H196009 5.720 6.987 9.387 -0.6225 0.6802 -0.5830 61982TIP3 H296010 5.624 6.901 9.308 0.0025 -1.3791 0.8244 61983TIP3 OH296011 10.817 0.547 9.530 0.5844 0.5852 0.2406 61983TIP3 H196012 10.741 0.594 9.495 1.0447 0.3861 -1.1120 61983TIP3 H296013 10.782 0.495 9.603 -0.3596 1.3076 0.3247 61984TIP3 OH296014 8.252 10.957 12.061 -0.3970 0.4751 -0.0210 61984TIP3 H196015 8.296 10.876 12.087 -1.8387 0.2261 1.9080 61984TIP3 H296016 8.318 11.007 12.013 1.0972 -1.0306 0.3948 61985TIP3 OH296017 8.614 1.434 7.979 0.2023 0.1451 0.2144 61985TIP3 H196018 8.704 1.419 7.951 0.6151 2.7279 -0.0060 61985TIP3 H296019 8.596 1.363 8.040 2.4174 -0.3535 0.3481 61986TIP3 OH296020 10.100 3.827 15.502 0.1469 0.3110 -0.2567 61986TIP3 H196021 10.150 3.804 15.580 2.6111 1.5527 -1.3645 61986TIP3 H296022 10.135 3.772 15.433 -1.3187 -0.0657 -0.7495 61987TIP3 OH296023 6.481 0.280 13.656 -0.1923 -0.0633 0.5119 61987TIP3 H196024 6.400 0.233 13.673 0.4075 -0.6313 1.9032 61987TIP3 H296025 6.455 0.373 13.655 -1.3724 -0.3296 -2.2269 61988TIP3 OH296026 0.896 3.929 13.873 -0.4468 -0.4967 -0.0526 61988TIP3 H196027 0.926 3.915 13.963 2.5866 -0.3698 -0.9157 61988TIP3 H296028 0.920 3.848 13.828 0.7084 0.5008 -1.3064 61989TIP3 OH296029 8.996 5.522 14.740 0.0127 0.2885 -0.3229 61989TIP3 H196030 8.955 5.544 14.823 0.4487 -0.0562 -0.0089 61989TIP3 H296031 9.010 5.606 14.696 1.7739 0.6831 0.8998 61990TIP3 OH296032 5.226 10.559 12.161 -0.1927 -0.0710 0.3488 61990TIP3 H196033 5.223 10.467 12.137 -2.3465 -0.4070 1.6867 61990TIP3 H296034 5.310 10.570 12.205 1.3853 -0.6637 -2.3056 61991TIP3 OH296035 5.736 5.169 13.127 0.0951 0.3858 0.5019 61991TIP3 H196036 5.803 5.165 13.196 0.0367 0.4555 0.5639 61991TIP3 H296037 5.664 5.217 13.168 -0.8253 -1.4293 1.1478 61992TIP3 OH296038 10.983 5.033 12.414 0.0340 -0.1563 0.0451 61992TIP3 H196039 10.993 5.004 12.324 1.0203 0.0728 0.0778 61992TIP3 H296040 11.030 5.116 12.419 -1.6549 0.8360 0.2861 61993TIP3 OH296041 4.280 0.714 13.214 0.5793 -0.1280 0.4530 61993TIP3 H196042 4.376 0.710 13.212 0.6183 0.3739 1.0116 61993TIP3 H296043 4.256 0.673 13.297 0.3484 0.3399 0.6188 61994TIP3 OH296044 3.276 8.347 9.488 -0.0800 -0.3111 -0.5003 61994TIP3 H196045 3.289 8.318 9.578 0.8042 -0.3802 -0.6375 61994TIP3 H296046 3.295 8.269 9.435 6.2572 1.1105 -1.1537 61995TIP3 OH296047 2.085 6.473 14.358 -0.1642 0.2027 0.5516 61995TIP3 H196048 2.168 6.450 14.400 0.9004 3.4414 0.4891 61995TIP3 H296049 2.110 6.525 14.282 -2.2147 -1.9552 -1.8122 61996TIP3 OH296050 7.845 4.758 11.200 0.3902 -0.1540 0.4403 61996TIP3 H196051 7.861 4.727 11.111 1.6215 -1.6287 1.1333 61996TIP3 H296052 7.902 4.834 11.209 1.2658 -0.7958 0.3885 61997TIP3 OH296053 11.168 6.482 10.310 0.4256 0.0733 0.3937 61997TIP3 H196054 11.150 6.575 10.323 -0.1632 0.2145 -1.2136 61997TIP3 H296055 11.260 6.478 10.285 0.1967 0.3333 -0.5011 61998TIP3 OH296056 10.798 6.208 11.556 -0.3245 0.2719 -0.1872 61998TIP3 H196057 10.760 6.121 11.571 1.4117 -0.5141 -0.1023 61998TIP3 H296058 10.862 6.219 11.626 0.0113 1.3045 -0.6349 61999TIP3 OH296059 8.132 1.929 13.233 -0.0772 -0.1602 -0.1476 61999TIP3 H196060 8.191 1.866 13.276 2.3578 0.2802 -2.5351 61999TIP3 H296061 8.175 2.013 13.246 -0.2047 0.2004 -1.7901 62000TIP3 OH296062 11.411 6.056 12.099 0.5034 0.4352 0.1760 62000TIP3 H196063 11.496 6.069 12.058 0.8320 -0.0990 0.6730 62000TIP3 H296064 11.358 6.130 12.069 0.0725 -0.9377 -2.8655 62001TIP3 OH296065 1.719 5.586 12.545 0.8324 -0.0814 -0.2827 62001TIP3 H196066 1.736 5.677 12.569 -0.5754 0.7160 -2.1124 62001TIP3 H296067 1.667 5.591 12.465 1.4273 -2.5190 -0.9058 62002TIP3 OH296068 5.505 3.879 10.143 0.1445 0.0716 -0.0266 62002TIP3 H196069 5.465 3.807 10.192 1.1941 -1.1249 -0.8565 62002TIP3 H296070 5.444 3.896 10.071 -0.4544 0.5277 0.5691 62003TIP3 OH296071 2.804 1.797 7.804 -0.1117 0.3092 -0.4401 62003TIP3 H196072 2.783 1.766 7.716 -0.0334 0.4913 -0.5235 62003TIP3 H296073 2.729 1.771 7.857 0.6452 -1.4521 -0.1680 62004TIP3 OH296074 10.461 9.467 12.360 0.3716 0.3363 -0.3722 62004TIP3 H196075 10.505 9.429 12.436 0.1523 -0.3438 -0.5814 62004TIP3 H296076 10.480 9.561 12.366 0.0687 0.3467 0.7127 62005TIP3 OH296077 11.380 7.564 11.308 -0.1300 -0.7855 -0.1218 62005TIP3 H196078 11.332 7.491 11.349 0.5267 -0.8407 0.5788 62005TIP3 H296079 11.464 7.566 11.354 -0.1831 0.4959 -0.0430 62006TIP3 OH296080 2.811 0.142 8.765 0.1506 0.3742 -0.2817 62006TIP3 H196081 2.871 0.207 8.729 1.2595 -1.1927 -1.3975 62006TIP3 H296082 2.769 0.103 8.689 -0.3105 -0.3781 0.3445 62007TIP3 OH296083 0.094 7.620 13.465 -0.1733 -0.1137 -0.2266 62007TIP3 H196084 0.155 7.677 13.512 -0.3056 0.1366 -0.3590 62007TIP3 H296085 0.018 7.613 13.522 0.0498 -0.5808 0.0265 62008TIP3 OH296086 3.955 7.885 14.448 0.0883 -0.6000 0.1639 62008TIP3 H196087 4.035 7.935 14.459 -0.4550 0.7039 -1.4196 62008TIP3 H296088 3.886 7.951 14.437 -0.7160 -1.6454 -1.5819 62009TIP3 OH296089 2.533 6.428 12.646 -0.5056 0.4569 0.6142 62009TIP3 H196090 2.628 6.430 12.662 -0.3448 -1.0394 -0.0152 62009TIP3 H296091 2.496 6.480 12.717 0.6184 -0.7723 2.1535 62010TIP3 OH296092 5.441 8.580 8.411 0.7414 0.6126 0.3250 62010TIP3 H196093 5.471 8.566 8.321 0.9229 0.7824 0.3600 62010TIP3 H296094 5.517 8.559 8.465 0.7354 0.8432 0.4231 62011TIP3 OH296095 6.896 1.332 13.237 0.1237 0.3739 0.5471 62011TIP3 H196096 6.898 1.379 13.154 -0.6258 0.3741 0.5186 62011TIP3 H296097 6.803 1.323 13.257 0.2951 0.3995 1.4007 62012TIP3 OH296098 2.864 1.808 14.850 -0.7130 -0.2011 0.2904 62012TIP3 H196099 2.792 1.749 14.872 -0.6774 0.0173 1.0060 62012TIP3 H296100 2.844 1.890 14.896 -0.1403 -0.0547 0.2885 62013TIP3 OH296101 2.450 7.879 14.236 0.1867 -0.4388 0.9069 62013TIP3 H196102 2.365 7.844 14.211 -1.0195 1.8469 1.4671 62013TIP3 H296103 2.513 7.820 14.196 -1.6349 -0.5186 -2.2000 62014TIP3 OH296104 6.480 10.988 7.698 0.1483 0.0685 0.1342 62014TIP3 H196105 6.571 11.008 7.718 0.2535 -0.6504 0.3928 62014TIP3 H296106 6.453 11.058 7.638 0.6870 0.6218 0.5235 62015TIP3 OH296107 4.737 10.080 11.450 0.1051 -0.0554 -0.0106 62015TIP3 H196108 4.690 10.065 11.368 -1.6974 0.3567 0.8980 62015TIP3 H296109 4.676 10.131 11.504 0.3788 -2.0870 2.3848 62016TIP3 OH296110 3.520 2.562 12.270 0.1695 0.0054 -0.0461 62016TIP3 H196111 3.599 2.612 12.253 0.2637 -0.2651 -0.4458 62016TIP3 H296112 3.467 2.617 12.327 -0.2623 1.0808 -1.4336 62017TIP3 OH296113 10.964 3.364 14.266 -0.3914 0.3339 -0.1497 62017TIP3 H196114 10.968 3.287 14.209 -2.7240 -0.8443 1.1601 62017TIP3 H296115 10.980 3.329 14.354 0.6255 1.7209 0.2433 62018TIP3 OH296116 4.088 1.300 9.717 0.2200 0.0225 -0.0120 62018TIP3 H196117 4.036 1.354 9.776 -1.1023 0.0976 -1.2058 62018TIP3 H296118 4.166 1.278 9.768 -0.4884 0.7653 1.4618 62019TIP3 OH296119 9.377 9.379 11.449 -0.0904 -0.6838 0.0011 62019TIP3 H196120 9.358 9.450 11.509 0.6750 -0.9591 0.5941 62019TIP3 H296121 9.425 9.420 11.378 -0.8043 -0.3931 -0.3215 62020TIP3 OH296122 10.391 10.397 10.448 0.7683 0.4700 0.0835 62020TIP3 H196123 10.452 10.388 10.375 0.3303 0.8896 -0.3525 62020TIP3 H296124 10.412 10.482 10.487 0.7823 0.3980 0.2341 62021TIP3 OH296125 5.619 8.505 12.359 0.3769 0.1525 0.0851 62021TIP3 H196126 5.588 8.566 12.426 0.8515 0.0385 0.4154 62021TIP3 H296127 5.601 8.549 12.276 -0.1646 0.3221 0.2868 62022TIP3 OH296128 9.759 7.133 9.816 -0.1706 -0.1123 0.3832 62022TIP3 H196129 9.756 7.113 9.910 1.3103 -0.2676 0.4289 62022TIP3 H296130 9.853 7.141 9.797 -0.4592 0.0227 -1.0677 62023TIP3 OH296131 9.584 1.528 14.978 -0.1609 0.2948 -0.3409 62023TIP3 H196132 9.521 1.585 15.023 -0.9156 -1.2379 0.6518 62023TIP3 H296133 9.616 1.469 15.047 -0.4502 -1.3476 -1.5525 62024TIP3 OH296134 10.036 9.955 12.452 0.2931 0.1115 0.1889 62024TIP3 H196135 10.060 9.882 12.394 0.7199 -0.4760 1.0864 62024TIP3 H296136 10.028 10.030 12.394 -0.0801 -0.6278 -0.7528 62025TIP3 OH296137 5.677 5.240 11.680 -0.4234 -0.0480 -0.1780 62025TIP3 H196138 5.738 5.214 11.611 -2.5252 -1.1430 -1.7405 62025TIP3 H296139 5.722 5.217 11.761 1.2606 -0.7463 -1.2398 62026TIP3 OH296140 3.003 10.832 10.914 0.2336 0.0541 0.0358 62026TIP3 H196141 3.072 10.783 10.870 0.5882 0.2566 0.3573 62026TIP3 H296142 2.973 10.895 10.849 0.1640 -0.2132 -0.1934 62027TIP3 OH296143 7.834 11.209 13.096 0.1407 0.5353 -0.0365 62027TIP3 H196144 7.746 11.244 13.101 -0.0679 -0.1633 2.3375 62027TIP3 H296145 7.825 11.126 13.050 -0.0619 1.3788 -1.6050 62028TIP3 OH296146 10.314 5.611 14.158 0.4698 -0.3397 -0.0184 62028TIP3 H196147 10.247 5.543 14.168 -0.1325 0.2631 0.1970 62028TIP3 H296148 10.363 5.586 14.080 -0.2097 -0.6392 -0.3591 62029TIP3 OH296149 2.498 4.762 14.047 0.0184 0.8312 -0.4059 62029TIP3 H196150 2.428 4.801 13.995 0.1639 -0.1807 -1.3913 62029TIP3 H296151 2.499 4.813 14.128 -1.9751 0.7585 -0.2897 62030TIP3 OH296152 8.554 4.811 15.302 -0.4950 0.4799 0.4256 62030TIP3 H196153 8.608 4.859 15.239 -2.4767 1.6935 -0.4816 62030TIP3 H296154 8.596 4.726 15.309 1.1792 1.1531 -0.6619 62031TIP3 OH296155 3.092 6.678 10.845 0.0909 -0.1750 -0.2352 62031TIP3 H196156 3.183 6.651 10.853 1.0238 2.0747 -2.0929 62031TIP3 H296157 3.082 6.749 10.909 -0.7542 -1.1472 0.7705 62032TIP3 OH296158 10.149 10.559 14.416 0.6476 0.6309 -0.3692 62032TIP3 H196159 10.147 10.485 14.355 1.3721 -0.3035 0.7124 62032TIP3 H296160 10.191 10.525 14.495 -1.2650 1.4856 1.0997 62033TIP3 OH296161 6.723 9.973 11.268 0.8706 -0.0917 0.1852 62033TIP3 H196162 6.636 9.938 11.284 0.6387 -0.4119 -1.5998 62033TIP3 H296163 6.755 9.998 11.355 -0.0972 -2.0234 1.1744 62034TIP3 OH296164 2.115 10.504 10.368 -0.3480 0.1940 -0.3738 62034TIP3 H196165 2.163 10.441 10.421 0.2928 0.3735 -0.7313 62034TIP3 H296166 2.067 10.450 10.305 -1.1889 -0.0252 0.4276 62035TIP3 OH296167 9.534 1.025 13.895 -0.2561 -0.3038 1.1302 62035TIP3 H196168 9.520 0.954 13.957 -0.8427 -0.5249 0.7524 62035TIP3 H296169 9.576 1.094 13.946 -0.1766 -0.7119 1.6259 62036TIP3 OH296170 6.461 7.374 9.474 -0.0019 0.3095 -0.2024 62036TIP3 H196171 6.500 7.404 9.392 0.0854 0.1056 -0.2356 62036TIP3 H296172 6.379 7.423 9.480 0.3054 0.8210 -0.0795 62037TIP3 OH296173 0.799 3.276 12.916 0.8047 0.1807 -0.3258 62037TIP3 H196174 0.894 3.279 12.906 1.0208 0.8787 1.5141 62037TIP3 H296175 0.775 3.365 12.942 0.0193 -0.5938 1.7923 62038TIP3 OH296176 9.014 0.309 15.121 0.4169 -0.5679 0.3948 62038TIP3 H196177 8.942 0.265 15.166 1.1017 -0.7013 1.3999 62038TIP3 H296178 8.980 0.329 15.034 -0.3337 -1.9397 0.3560 62039TIP3 OH296179 8.688 9.927 8.190 0.4101 -0.6813 -1.0930 62039TIP3 H196180 8.766 9.884 8.154 1.1114 1.2830 -2.0471 62039TIP3 H296181 8.722 9.997 8.245 -0.6833 -0.2021 -1.0075 62040TIP3 OH296182 0.212 9.472 10.120 0.4577 -0.5202 0.4911 62040TIP3 H196183 0.217 9.457 10.025 0.4238 -0.1192 0.4254 62040TIP3 H296184 0.147 9.408 10.150 -0.1899 -0.0544 0.1109 62041TIP3 OH296185 0.443 4.889 8.001 0.9595 -0.0045 -0.1253 62041TIP3 H196186 0.382 4.820 7.975 0.1527 0.4720 0.4318 62041TIP3 H296187 0.510 4.844 8.053 -0.0411 -0.2615 0.9757 62042TIP3 OH296188 7.280 0.484 13.517 0.2624 0.4681 -0.1997 62042TIP3 H196189 7.292 0.576 13.538 2.5083 0.3611 -0.7593 62042TIP3 H296190 7.368 0.451 13.500 -0.4390 -1.8797 0.2956 62043TIP3 OH296191 0.165 4.166 10.683 -0.3784 -0.4317 -0.3970 62043TIP3 H196192 0.080 4.196 10.716 0.3282 0.0626 1.0564 62043TIP3 H296193 0.170 4.075 10.713 0.0376 -0.1406 0.4586 62044TIP3 OH296194 6.913 7.939 12.063 0.4917 -0.1868 -0.0790 62044TIP3 H196195 6.916 8.014 12.004 -1.3875 -0.9451 -1.1998 62044TIP3 H296196 6.876 7.868 12.011 0.3079 -1.3410 1.5411 62045TIP3 OH296197 9.665 4.750 10.442 -0.5791 0.6464 -0.0006 62045TIP3 H196198 9.720 4.696 10.498 -0.8859 1.6681 1.3259 62045TIP3 H296199 9.589 4.695 10.422 0.0081 -0.0827 -0.2709 62046TIP3 OH296200 10.062 3.173 12.399 -0.2585 0.2128 0.7469 62046TIP3 H196201 10.038 3.141 12.486 0.6933 -1.9217 0.2718 62046TIP3 H296202 10.157 3.180 12.402 -0.3105 1.3921 0.2578 62047TIP3 OH296203 5.902 0.215 11.481 -0.0680 -0.7775 0.0461 62047TIP3 H196204 5.947 0.132 11.497 4.7029 1.1326 -1.6887 62047TIP3 H296205 5.873 0.209 11.390 0.3541 -0.5556 -0.1071 62048TIP3 OH296206 8.965 4.019 13.429 -0.0485 -0.2806 0.0598 62048TIP3 H196207 9.050 3.980 13.407 -0.3712 -1.0036 0.0893 62048TIP3 H296208 8.939 3.975 13.510 -0.0927 0.5045 0.4867 62049TIP3 OH296209 10.691 9.896 15.248 -0.5678 0.7130 -0.0691 62049TIP3 H196210 10.705 9.823 15.308 -2.1646 -0.0997 -0.6429 62049TIP3 H296211 10.613 9.940 15.281 -0.6372 1.1045 -0.7441 62050TIP3 OH296212 10.474 9.419 8.600 -0.0013 0.6401 -0.1768 62050TIP3 H196213 10.485 9.513 8.585 -0.6994 0.7561 -0.0335 62050TIP3 H296214 10.546 9.378 8.553 0.0106 1.2173 -0.6747 62051TIP3 OH296215 1.824 8.441 9.437 0.1000 0.0564 0.3943 62051TIP3 H196216 1.730 8.455 9.447 -0.3425 -0.9775 -1.7786 62051TIP3 H296217 1.860 8.528 9.419 -0.8259 0.1312 -1.1897 62052TIP3 OH296218 1.791 6.388 10.528 0.0528 0.2838 -0.1310 62052TIP3 H196219 1.800 6.473 10.571 -0.4077 0.7329 -0.9070 62052TIP3 H296220 1.706 6.355 10.557 -0.7263 1.0412 -1.4339 62053TIP3 OH296221 11.282 6.578 11.925 -0.0437 0.0428 0.4946 62053TIP3 H196222 11.278 6.597 12.018 1.1693 0.5948 0.4607 62053TIP3 H296223 11.337 6.647 11.889 -1.7860 0.7838 -0.9112 62054TIP3 OH296224 9.932 9.670 14.879 0.0995 -0.0696 -0.1580 62054TIP3 H196225 10.025 9.656 14.858 -0.0903 -2.2967 0.2381 62054TIP3 H296226 9.928 9.760 14.912 2.0906 0.1204 -0.3052 62055TIP3 OH296227 9.074 1.386 11.992 0.6851 0.1783 -0.1111 62055TIP3 H196228 9.033 1.314 12.039 3.5554 -0.2769 1.9896 62055TIP3 H296229 9.124 1.343 11.922 2.7528 -0.0664 1.4099 62056TIP3 OH296230 6.804 5.692 9.589 0.1993 0.0261 0.2930 62056TIP3 H196231 6.895 5.688 9.559 0.3247 0.1417 0.6536 62056TIP3 H296232 6.807 5.656 9.678 0.1027 1.2090 0.7837 62057TIP3 OH296233 6.778 10.034 11.520 0.0283 -0.7445 0.1568 62057TIP3 H196234 6.836 9.960 11.536 -0.5795 -1.0798 0.8653 62057TIP3 H296235 6.700 10.015 11.572 -0.0325 0.5155 0.5644 62058TIP3 OH296236 5.141 5.194 12.040 -0.6479 -0.1156 -0.2839 62058TIP3 H196237 5.210 5.164 11.982 -0.8960 -0.1657 -0.5535 62058TIP3 H296238 5.185 5.253 12.102 -0.6678 1.2469 -1.5268 62059TIP3 OH296239 6.117 7.840 14.984 -0.5975 -0.7496 0.6085 62059TIP3 H196240 6.056 7.820 15.054 0.0066 -1.0954 1.0432 62059TIP3 H296241 6.143 7.754 14.949 -2.6150 -0.5763 -1.5765 62060TIP3 OH296242 7.469 4.731 14.655 -0.3802 -0.2133 0.4904 62060TIP3 H196243 7.550 4.739 14.706 -1.2846 -0.4135 2.0381 62060TIP3 H296244 7.497 4.696 14.570 0.9353 -2.4293 1.7286 62061TIP3 OH296245 6.348 8.622 10.488 0.2311 -0.1597 -0.2742 62061TIP3 H196246 6.270 8.632 10.433 0.9015 0.3532 -1.1431 62061TIP3 H296247 6.336 8.536 10.529 -1.5281 0.5420 0.8072 62062TIP3 OH296248 5.135 11.442 10.817 -0.4283 -0.0564 -0.2810 62062TIP3 H196249 5.094 11.389 10.748 -0.3264 0.9771 -1.1605 62062TIP3 H296250 5.133 11.386 10.895 -1.0584 -1.0349 -0.9805 62063TIP3 OH296251 1.153 7.414 14.909 0.1705 0.1757 -0.1227 62063TIP3 H196252 1.239 7.458 14.909 0.1117 0.4503 -2.4385 62063TIP3 H296253 1.135 7.398 14.816 -1.6202 -1.2447 0.4137 62064TIP3 OH296254 8.201 9.689 13.360 -0.0785 -0.1108 0.3484 62064TIP3 H196255 8.109 9.665 13.370 0.1552 -1.2352 0.0291 62064TIP3 H296256 8.228 9.645 13.278 0.5769 0.7116 0.1068 62065TIP3 OH296257 9.312 4.175 14.327 0.3759 0.5747 -0.6724 62065TIP3 H196258 9.288 4.083 14.315 3.8133 -0.7379 1.2674 62065TIP3 H296259 9.238 4.212 14.375 0.0072 -1.8782 0.8287 62066TIP3 OH296260 10.771 0.334 12.881 -0.0994 -0.1872 -0.0580 62066TIP3 H196261 10.725 0.285 12.949 -1.3843 2.5724 1.2144 62066TIP3 H296262 10.706 0.397 12.849 1.2494 0.2708 -2.0832 62067TIP3 OH296263 4.077 9.426 12.016 -0.0066 -0.3379 0.2771 62067TIP3 H196264 4.032 9.342 12.008 0.7619 -0.6614 -0.8842 62067TIP3 H296265 4.148 9.409 12.078 0.6499 -0.7884 -0.5769 62068TIP3 OH296266 0.222 1.695 11.245 0.5652 -0.3050 -0.2059 62068TIP3 H196267 0.195 1.621 11.299 -0.1756 -0.7856 -1.2051 62068TIP3 H296268 0.205 1.667 11.155 1.0549 0.7642 -0.6532 62069TIP3 OH296269 1.508 4.597 11.787 0.4056 0.1488 0.3174 62069TIP3 H196270 1.488 4.549 11.867 -0.1840 -2.1606 -1.1166 62069TIP3 H296271 1.589 4.557 11.755 0.6103 1.0083 -0.2711 62070TIP3 OH296272 2.094 5.521 10.691 0.3408 0.1941 0.0879 62070TIP3 H196273 2.176 5.498 10.647 0.9478 -0.0571 1.3157 62070TIP3 H296274 2.110 5.503 10.783 -1.0449 0.3244 0.3747 62071TIP3 OH296275 11.288 3.002 10.898 -0.3430 -0.1928 0.1501 62071TIP3 H196276 11.366 3.045 10.862 -1.0184 0.6720 -0.3380 62071TIP3 H296277 11.238 2.976 10.820 -1.2695 0.6590 0.4323 62072TIP3 OH296278 8.358 4.162 11.359 -0.2062 -0.0609 0.1868 62072TIP3 H196279 8.424 4.121 11.303 0.9474 -0.8397 2.0294 62072TIP3 H296280 8.405 4.233 11.403 -1.0222 0.3558 0.4014 62073TIP3 OH296281 8.686 5.054 8.325 -0.0085 -0.1231 0.0589 62073TIP3 H196282 8.686 5.135 8.273 2.2580 -0.6297 -0.8227 62073TIP3 H296283 8.715 4.986 8.264 -0.0278 -1.2585 1.2777 62074TIP3 OH296284 1.605 9.027 12.109 -0.1777 0.0379 0.2584 62074TIP3 H196285 1.665 9.029 12.034 1.8324 -1.1232 1.7281 62074TIP3 H296286 1.604 9.117 12.141 -0.9177 0.5094 -1.0157 62075TIP3 OH296287 0.525 6.410 9.770 0.2258 0.0579 -0.1356 62075TIP3 H196288 0.479 6.334 9.807 0.9729 -0.5279 -0.3844 62075TIP3 H296289 0.462 6.449 9.709 -0.4169 0.0595 0.5159 62076TIP3 OH296290 8.077 2.875 11.775 -0.2073 -0.4335 0.0873 62076TIP3 H196291 8.133 2.800 11.796 2.3301 0.8887 -1.3917 62076TIP3 H296292 8.099 2.940 11.841 1.5756 0.7653 -1.5706 62077TIP3 OH296293 4.912 5.322 15.187 0.3734 0.3643 -0.0739 62077TIP3 H196294 4.991 5.365 15.220 0.4254 1.0734 -1.0453 62077TIP3 H296295 4.894 5.253 15.250 1.1721 0.8544 0.7248 62078TIP3 OH296296 8.965 2.467 11.398 0.1585 -0.1322 0.2493 62078TIP3 H196297 8.999 2.442 11.312 3.3787 1.3349 0.9537 62078TIP3 H296298 8.912 2.392 11.425 -0.5043 -0.8830 -2.6993 62079TIP3 OH296299 5.301 5.783 10.733 0.6657 -0.1659 -0.3674 62079TIP3 H196300 5.208 5.775 10.710 0.4792 -1.4794 0.6964 62079TIP3 H296301 5.302 5.844 10.806 0.7422 0.4597 -0.8832 62080TIP3 OH296302 1.337 5.756 14.505 -0.4521 -0.2000 0.8212 62080TIP3 H196303 1.280 5.767 14.582 -0.1812 0.8896 0.8877 62080TIP3 H296304 1.424 5.780 14.537 -0.0789 -1.1394 0.5271 62081TIP3 OH296305 8.268 2.515 14.253 0.2392 -0.0045 0.1688 62081TIP3 H196306 8.325 2.590 14.238 0.1237 -0.0065 -0.2798 62081TIP3 H296307 8.325 2.439 14.238 0.1420 -0.0064 -0.1929 62082TIP3 OH296308 4.101 10.292 8.786 -0.0817 -0.5310 0.1654 62082TIP3 H196309 4.031 10.300 8.722 0.9621 -0.7932 -1.0491 62082TIP3 H296310 4.174 10.253 8.737 -0.0721 -3.2211 2.1014 62083TIP3 OH296311 10.546 10.843 11.050 0.5788 -0.4220 0.0147 62083TIP3 H196312 10.557 10.913 11.114 -2.9652 2.7013 -2.3748 62083TIP3 H296313 10.602 10.869 10.977 1.5479 -1.8295 0.2129 62084TIP3 OH296314 3.419 2.660 8.283 -0.5344 0.2878 0.1891 62084TIP3 H196315 3.471 2.726 8.239 1.5621 -0.7236 0.9807 62084TIP3 H296316 3.389 2.601 8.214 -0.1860 0.6126 -0.2368 62085TIP3 OH296317 0.800 5.028 14.480 -0.4868 -0.3351 0.0067 62085TIP3 H196318 0.757 4.995 14.559 -1.0554 -2.3227 -1.0615 62085TIP3 H296319 0.868 5.088 14.512 1.0485 -3.0277 2.1822 62086TIP3 OH296320 4.772 7.011 10.230 -0.4232 0.1984 0.3635 62086TIP3 H196321 4.805 7.073 10.295 3.9342 0.2693 -1.5552 62086TIP3 H296322 4.806 6.926 10.257 0.2758 0.0017 -1.0167 62087TIP3 OH296323 11.302 3.133 13.618 0.5998 0.0263 -0.0456 62087TIP3 H196324 11.386 3.107 13.656 0.4291 0.0024 0.3200 62087TIP3 H296325 11.242 3.062 13.641 0.3100 0.3792 0.3057 62088TIP3 OH296326 8.480 6.809 10.333 0.2824 -0.1502 -0.1524 62088TIP3 H196327 8.488 6.893 10.288 -0.0656 -0.0706 -0.0685 62088TIP3 H296328 8.386 6.788 10.328 0.0576 0.3703 1.4517 62089TIP3 OH296329 0.213 7.095 10.693 -0.1343 -0.3220 -0.3736 62089TIP3 H196330 0.177 7.007 10.702 -0.6033 -0.2957 -1.7284 62089TIP3 H296331 0.137 7.150 10.675 0.2883 0.1658 -0.6942 62090TIP3 OH296332 6.892 9.290 14.048 0.0770 -0.2865 -0.3424 62090TIP3 H196333 6.842 9.209 14.056 1.6496 -1.5244 -2.0253 62090TIP3 H296334 6.943 9.294 14.129 -0.1366 -0.9092 -0.1655 62091TIP3 OH296335 1.880 11.558 9.025 -0.1233 -0.5577 0.5546 62091TIP3 H196336 1.855 11.519 8.941 0.3001 -1.0384 0.6428 62091TIP3 H296337 1.913 11.484 9.077 1.0294 -0.0363 0.6078 62092TIP3 OH296338 11.380 4.531 11.389 0.5159 0.2255 -0.2110 62092TIP3 H196339 11.334 4.462 11.436 -2.1120 -0.2593 -3.1549 62092TIP3 H296340 11.462 4.543 11.437 1.1290 -4.8482 0.5241 62093TIP3 OH296341 4.078 1.505 9.517 0.2238 0.4360 -0.4637 62093TIP3 H196342 4.084 1.419 9.559 0.3593 1.0641 0.8768 62093TIP3 H296343 4.102 1.490 9.426 -1.6084 -1.2764 -0.7166 62094TIP3 OH296344 6.349 7.378 7.983 -0.4421 0.5539 -0.1131 62094TIP3 H196345 6.293 7.441 8.027 0.3915 1.3336 -0.1492 62094TIP3 H296346 6.323 7.293 8.019 -0.2881 1.1050 1.3300 62095TIP3 OH296347 8.085 2.228 9.212 -0.6630 0.3118 -0.2819 62095TIP3 H196348 7.990 2.218 9.214 -0.4978 -1.5711 0.0085 62095TIP3 H296349 8.118 2.154 9.263 1.0162 -0.2983 -2.1066 62096TIP3 OH296350 11.336 1.137 10.968 0.2438 -0.4986 -0.0951 62096TIP3 H196351 11.420 1.110 11.005 1.3042 0.9374 -1.3210 62096TIP3 H296352 11.284 1.165 11.043 0.7354 -1.6863 0.7093 62097TIP3 OH296353 11.209 8.173 10.923 1.2617 0.1838 -0.2143 62097TIP3 H196354 11.147 8.114 10.966 0.6526 0.7594 -0.2897 62097TIP3 H296355 11.278 8.115 10.890 -0.7552 -0.8848 -2.9305 62098TIP3 OH296356 0.787 7.022 9.548 -0.1012 0.5070 0.2933 62098TIP3 H196357 0.702 7.062 9.567 0.8660 1.4858 3.1187 62098TIP3 H296358 0.789 6.943 9.603 -0.0752 -0.8623 -1.5861 62099TIP3 OH296359 11.283 5.307 13.049 0.2847 -0.3214 -0.0361 62099TIP3 H196360 11.191 5.288 13.067 0.5189 -1.1626 0.2784 62099TIP3 H296361 11.304 5.253 12.973 0.4741 0.0015 -0.2142 62100TIP3 OH296362 5.309 2.278 13.904 0.2943 -0.8521 -0.2817 62100TIP3 H196363 5.275 2.216 13.969 -1.2666 1.0527 0.8340 62100TIP3 H296364 5.396 2.245 13.884 0.8338 -1.6090 2.7398 62101TIP3 OH296365 8.139 2.478 12.777 -0.4629 -0.0935 -0.2220 62101TIP3 H196366 8.074 2.420 12.735 1.3039 -2.2563 -0.1593 62101TIP3 H296367 8.156 2.546 12.712 -1.8916 -0.1778 -0.7137 62102TIP3 OH296368 10.279 7.083 13.449 -0.2882 0.1546 0.4485 62102TIP3 H196369 10.288 7.151 13.382 0.3747 -0.2537 0.1189 62102TIP3 H296370 10.188 7.054 13.441 -0.0584 -0.2984 -0.6719 62103TIP3 OH296371 7.939 5.181 12.391 -0.4148 -0.8551 0.3122 62103TIP3 H196372 7.937 5.250 12.324 1.4957 -1.3916 -0.3732 62103TIP3 H296373 7.942 5.100 12.341 -0.9648 -1.3656 1.0971 62104TIP3 OH296374 0.379 8.029 10.715 0.3447 0.8869 0.5577 62104TIP3 H196375 0.356 7.991 10.630 -0.3756 1.6293 0.4055 62104TIP3 H296376 0.350 8.120 10.709 2.5419 1.6368 0.7074 62105TIP3 OH296377 4.582 1.112 12.785 0.1199 0.4107 -0.0988 62105TIP3 H196378 4.670 1.146 12.772 0.2342 -0.0050 -0.4347 62105TIP3 H296379 4.525 1.177 12.744 0.2785 0.6117 -0.0037 62106TIP3 OH296380 0.886 6.221 9.363 -0.3453 -0.5630 0.2472 62106TIP3 H196381 0.972 6.262 9.373 -0.9403 1.3751 -1.7631 62106TIP3 H296382 0.824 6.293 9.378 -1.5822 -1.5644 0.1029 62107TIP3 OH296383 11.048 4.580 12.327 -0.6541 -0.0457 0.8188 62107TIP3 H196384 10.998 4.522 12.384 0.8842 -1.4832 0.7844 62107TIP3 H296385 11.129 4.532 12.309 0.0116 1.4725 -0.4848 62108TIP3 OH296386 10.247 8.790 9.450 0.3051 -0.2369 0.2791 62108TIP3 H196387 10.220 8.806 9.540 0.7391 -0.8179 0.5183 62108TIP3 H296388 10.187 8.722 9.419 0.6199 -0.5585 0.3701 62109TIP3 OH296389 10.492 9.870 8.009 0.1539 -0.3354 0.4009 62109TIP3 H196390 10.413 9.910 8.045 1.3043 2.0229 0.4454 62109TIP3 H296391 10.478 9.872 7.914 1.0033 2.1062 0.2696 62110TIP3 OH296392 7.841 2.975 13.217 0.2930 -0.8270 0.6438 62110TIP3 H196393 7.808 3.058 13.182 0.7889 -0.8120 0.2062 62110TIP3 H296394 7.920 2.957 13.166 -1.1420 -2.8301 -1.0546 62111TIP3 OH296395 2.772 7.196 15.475 0.0504 -0.8598 -0.0172 62111TIP3 H196396 2.685 7.221 15.505 0.3611 0.2571 0.0261 62111TIP3 H296397 2.778 7.232 15.387 0.7649 -0.1542 0.3032 62112TIP3 OH296398 10.047 3.385 12.735 0.8111 -0.2143 -0.4624 62112TIP3 H196399 9.983 3.407 12.667 -0.2340 -0.8561 0.2849 62112TIP3 H296400 10.064 3.467 12.781 1.7733 0.2993 -1.6705 62113TIP3 OH296401 9.727 3.803 13.956 -0.0984 -0.6287 -0.4309 62113TIP3 H196402 9.769 3.806 13.870 -1.9548 -0.8276 -1.3890 62113TIP3 H296403 9.680 3.720 13.957 -0.4100 -0.4631 0.6537 62114TIP3 OH296404 1.436 8.541 13.192 -0.4239 -0.2093 -0.1636 62114TIP3 H196405 1.418 8.563 13.283 0.0145 -1.5126 0.2623 62114TIP3 H296406 1.357 8.568 13.144 0.1788 2.4577 0.2229 62115TIP3 OH296407 0.172 8.738 7.588 0.0147 -0.1395 0.0232 62115TIP3 H196408 0.121 8.812 7.555 0.0507 -0.1533 -0.0630 62115TIP3 H296409 0.255 8.776 7.615 -0.8366 0.2647 2.2710 62116TIP3 OH296410 7.904 10.793 10.214 -0.0695 -0.9134 0.0994 62116TIP3 H196411 7.905 10.766 10.305 -0.4375 0.5517 0.5706 62116TIP3 H296412 7.983 10.846 10.204 -0.6228 -0.0994 -0.0987 62117TIP3 OH296413 8.490 6.330 14.494 0.3125 0.0017 -0.4095 62117TIP3 H196414 8.486 6.415 14.536 -1.0608 -1.3022 2.3548 62117TIP3 H296415 8.456 6.269 14.559 0.6669 -2.6076 -2.4779 62118TIP3 OH296416 1.588 10.061 10.183 -0.0017 0.5387 0.1173 62118TIP3 H196417 1.635 9.984 10.151 -2.7271 -1.5979 0.8626 62118TIP3 H296418 1.584 10.049 10.278 -1.2787 1.0588 0.1501 62119TIP3 OH296419 8.539 6.756 9.904 0.2036 0.2348 0.1159 62119TIP3 H196420 8.513 6.724 9.818 -2.0529 -2.1049 1.5015 62119TIP3 H296421 8.609 6.697 9.932 -1.8346 -1.7553 1.4024 62120TIP3 OH296422 0.341 0.066 11.219 0.0504 0.1405 0.1620 62120TIP3 H196423 0.424 0.112 11.232 0.1231 0.2102 -0.4824 62120TIP3 H296424 0.312 0.041 11.307 -0.2591 1.8891 0.5974 62121TIP3 OH296425 0.569 5.382 7.859 -0.0375 0.2105 0.6438 62121TIP3 H196426 0.606 5.295 7.845 0.5248 0.7143 -1.2614 62121TIP3 H296427 0.486 5.380 7.811 1.2681 1.5341 -1.9233 62122TIP3 OH296428 9.471 8.870 13.101 -0.0769 0.7762 -0.6816 62122TIP3 H196429 9.378 8.858 13.081 0.0928 -1.1448 -0.5205 62122TIP3 H296430 9.515 8.801 13.051 1.2663 1.5571 -0.6306 62123TIP3 OH296431 9.521 10.107 14.736 -0.2958 0.3266 -0.0551 62123TIP3 H196432 9.451 10.053 14.772 0.2243 1.2910 2.7451 62123TIP3 H296433 9.566 10.142 14.814 3.7193 -0.7451 -1.6125 62124TIP3 OH296434 2.113 10.258 13.145 -0.5190 -0.1374 -0.4331 62124TIP3 H196435 2.086 10.318 13.075 0.5515 -0.2678 -0.9876 62124TIP3 H296436 2.067 10.176 13.125 -0.7905 0.0433 -0.5557 62125TIP3 OH296437 1.190 8.680 9.193 -0.6729 -0.8785 0.3705 62125TIP3 H196438 1.244 8.617 9.147 -0.9634 0.3085 -1.7034 62125TIP3 H296439 1.116 8.628 9.226 -1.5229 -1.5268 -2.2986 62126TIP3 OH296440 8.941 10.484 12.005 -0.1161 0.0039 -0.1480 62126TIP3 H196441 8.969 10.403 12.047 2.2283 0.0338 -1.4530 62126TIP3 H296442 8.948 10.551 12.073 0.7620 -0.4221 0.1886 62127TIP3 OH296443 9.947 1.551 14.825 -0.0985 0.2081 -0.7147 62127TIP3 H196444 9.911 1.577 14.909 0.2917 -2.6719 0.4633 62127TIP3 H296445 10.024 1.606 14.813 -1.4280 2.2465 -0.3706 62128TIP3 OH296446 6.864 2.593 11.129 0.3662 0.0254 -0.0251 62128TIP3 H196447 6.867 2.583 11.225 -0.5386 1.7684 0.2205 62128TIP3 H296448 6.804 2.525 11.100 -0.8442 0.6645 0.8798 62129TIP3 OH296449 7.558 8.323 14.024 0.0973 -0.1085 -0.7620 62129TIP3 H196450 7.646 8.360 14.033 -0.0595 -0.2728 2.9261 62129TIP3 H296451 7.499 8.397 14.036 -0.3054 -0.2699 -1.6203 62130TIP3 OH296452 7.933 3.519 11.531 -0.2837 0.2767 -0.0235 62130TIP3 H196453 7.913 3.547 11.620 0.7300 1.9391 -0.2685 62130TIP3 H296454 7.959 3.427 11.539 -0.3043 0.3772 1.3593 62131TIP3 OH296455 6.001 8.771 14.152 0.0168 0.2000 0.3087 62131TIP3 H196456 5.935 8.735 14.092 0.3753 3.2547 -2.1565 62131TIP3 H296457 6.084 8.734 14.120 0.0809 0.9334 -0.4147 62132TIP3 OH296458 3.667 10.998 13.009 -0.2993 -0.0996 -0.3132 62132TIP3 H196459 3.659 11.064 12.941 1.6347 0.2668 -0.2617 62132TIP3 H296460 3.625 10.920 12.973 1.2598 -0.1160 -2.2672 62133TIP3 OH296461 2.701 7.425 8.223 0.0448 -0.4918 0.0291 62133TIP3 H196462 2.697 7.389 8.134 -1.0029 2.2118 -1.1184 62133TIP3 H296463 2.629 7.383 8.269 0.5760 -1.9006 -0.3816 62134TIP3 OH296464 9.973 1.279 8.310 0.0819 0.6080 -0.2852 62134TIP3 H196465 9.987 1.328 8.392 -0.1013 0.9876 -0.4786 62134TIP3 H296466 10.028 1.324 8.246 0.8185 -0.1473 -0.2091 62135TIP3 OH296467 1.462 5.634 13.746 -0.0750 -0.0402 0.1296 62135TIP3 H196468 1.526 5.617 13.677 -2.3312 -0.8623 -1.9084 62135TIP3 H296469 1.444 5.728 13.738 0.3562 0.0578 0.2634 62136TIP3 OH296470 10.714 5.317 10.328 0.0766 -0.0875 0.0043 62136TIP3 H196471 10.635 5.282 10.286 -1.3210 0.8055 1.7285 62136TIP3 H296472 10.735 5.253 10.397 1.2927 -0.6501 -0.8475 62137TIP3 OH296473 5.272 6.423 14.050 -0.0712 0.0467 -0.1660 62137TIP3 H196474 5.265 6.411 13.955 -1.4264 -0.4041 -0.0331 62137TIP3 H296475 5.183 6.446 14.077 0.0608 -0.8844 1.1366 62138TIP3 OH296476 2.768 2.947 13.896 -0.0645 0.9808 0.5225 62138TIP3 H196477 2.730 3.026 13.935 -0.0515 0.8017 0.8992 62138TIP3 H296478 2.696 2.885 13.892 0.5082 0.0392 2.8060 62139TIP3 OH296479 3.374 7.080 11.929 -0.1875 -0.2161 -0.5353 62139TIP3 H196480 3.284 7.101 11.902 -0.3824 -1.9136 -1.3470 62139TIP3 H296481 3.379 6.985 11.922 1.9218 -0.0923 -1.3079 62140TIP3 OH296482 11.252 9.716 8.056 -0.5779 -0.3428 -0.2236 62140TIP3 H196483 11.308 9.788 8.088 -0.4297 -0.1941 -0.8059 62140TIP3 H296484 11.308 9.668 7.994 -0.2453 -1.7310 1.0898 62141TIP3 OH296485 10.261 5.304 13.868 0.1290 -0.1495 -0.2187 62141TIP3 H196486 10.249 5.360 13.945 0.9462 0.3177 -0.4229 62141TIP3 H296487 10.346 5.262 13.882 0.0201 -0.4944 -0.5948 62142TIP3 OH296488 11.311 1.321 13.363 -0.1356 -0.3756 -0.3745 62142TIP3 H196489 11.312 1.416 13.374 1.5053 -0.4154 0.1309 62142TIP3 H296490 11.232 1.293 13.410 -0.6117 0.7219 -0.4778 62143TIP3 OH296491 7.922 10.186 7.707 0.4504 0.1749 0.0031 62143TIP3 H196492 7.920 10.100 7.749 -0.5794 0.2447 0.1219 62143TIP3 H296493 7.928 10.166 7.613 1.4221 0.0047 0.0872 62144TIP3 OH296494 2.680 2.505 8.090 -0.0470 0.1729 -0.3371 62144TIP3 H196495 2.711 2.513 8.181 -0.6581 -1.7297 0.0803 62144TIP3 H296496 2.748 2.454 8.046 0.2667 1.1235 -0.9849 62145TIP3 OH296497 8.077 11.101 14.200 -0.0805 0.3024 -0.0100 62145TIP3 H196498 8.089 11.023 14.255 1.1422 1.0317 0.8001 62145TIP3 H296499 7.986 11.126 14.214 0.1895 0.4457 1.6694 62146TIP3 OH296500 6.915 3.865 14.562 -0.4237 0.4049 0.0882 62146TIP3 H196501 6.841 3.879 14.503 -1.0862 -0.2353 0.7356 62146TIP3 H296502 6.886 3.901 14.645 -0.0081 0.1625 0.3390 62147TIP3 OH296503 1.642 1.725 9.789 -0.4912 0.0125 -0.1720 62147TIP3 H196504 1.637 1.818 9.767 1.2018 -0.0237 -0.9529 62147TIP3 H296505 1.604 1.718 9.876 -1.7928 1.2157 -0.6020 62148TIP3 OH296506 0.467 5.252 7.165 0.5057 0.2337 0.1023 62148TIP3 H196507 0.495 5.168 7.200 -0.2070 -0.4036 -0.8099 62148TIP3 H296508 0.371 5.250 7.173 0.1931 -0.4482 -2.9094 62149TIP3 OH296509 0.121 3.012 11.996 0.5911 0.5043 0.5937 62149TIP3 H196510 0.168 3.095 11.998 -1.3572 1.6692 0.9940 62149TIP3 H296511 0.116 2.990 11.903 1.1146 0.8351 0.4804 62150TIP3 OH296512 7.470 2.272 15.515 0.1703 0.2773 -0.3157 62150TIP3 H196513 7.383 2.267 15.475 -0.9452 -0.4740 2.0689 62150TIP3 H296514 7.527 2.225 15.454 -1.9675 -3.3057 0.1874 62151TIP3 OH296515 6.520 9.907 9.257 -0.1553 -0.2761 -0.0877 62151TIP3 H196516 6.580 9.953 9.197 0.6800 -1.3583 -0.1125 62151TIP3 H296517 6.444 9.965 9.264 1.4777 1.8778 1.1135 62152TIP3 OH296518 10.756 4.941 9.861 0.0320 0.8648 0.1839 62152TIP3 H196519 10.814 4.916 9.789 -1.8671 -0.6223 -0.9251 62152TIP3 H296520 10.780 4.883 9.932 0.2473 0.6156 -0.0889 62153TIP3 OH296521 10.093 5.002 12.615 -0.0575 0.1501 -0.1992 62153TIP3 H196522 10.043 5.075 12.651 1.0426 1.0917 -0.5046 62153TIP3 H296523 10.173 5.043 12.581 1.2204 -1.3766 0.8764 62154TIP3 OH296524 2.204 0.834 13.670 -0.1261 -0.2322 -0.1667 62154TIP3 H196525 2.192 0.918 13.714 0.5975 -0.0755 -0.2564 62154TIP3 H296526 2.226 0.857 13.580 0.4495 -0.5021 -0.1018 62155TIP3 OH296527 8.475 10.405 13.726 -0.2896 -0.2237 -0.5922 62155TIP3 H196528 8.511 10.454 13.652 -1.1201 0.2512 -0.6957 62155TIP3 H296529 8.504 10.315 13.712 1.9883 0.3378 0.0487 62156TIP3 OH296530 5.536 5.869 14.836 0.2738 0.2881 -0.3810 62156TIP3 H196531 5.502 5.903 14.918 -0.3486 0.0846 -0.5468 62156TIP3 H296532 5.462 5.823 14.797 0.2730 1.2110 -1.5175 62157TIP3 OH296533 6.525 2.409 13.458 0.0502 -0.0451 -0.0386 62157TIP3 H196534 6.458 2.349 13.425 0.0866 -0.7702 1.1241 62157TIP3 H296535 6.477 2.489 13.478 -0.2604 -0.1607 -0.3056 62158TIP3 OH296536 0.830 11.486 15.239 -0.0770 -0.5524 -0.1224 62158TIP3 H196537 0.788 11.571 15.256 1.4292 0.1071 0.5096 62158TIP3 H296538 0.923 11.503 15.252 0.3224 -2.1478 -0.7275 62159TIP3 OH296539 4.262 3.995 13.538 0.1086 -0.3418 0.5426 62159TIP3 H196540 4.345 3.983 13.494 -0.7147 -2.1667 -0.6126 62159TIP3 H296541 4.200 4.014 13.468 -0.6161 0.1129 1.2863 62160TIP3 OH296542 2.892 10.872 12.181 -0.9376 -0.7323 -0.0511 62160TIP3 H196543 2.912 10.778 12.180 1.4953 -0.3248 -2.2575 62160TIP3 H296544 2.804 10.878 12.145 -0.2211 -2.1063 -2.2307 62161TIP3 OH296545 4.632 2.336 14.610 0.0252 -0.0023 0.7773 62161TIP3 H196546 4.577 2.259 14.595 0.3739 -0.0877 -0.1400 62161TIP3 H296547 4.702 2.328 14.545 -0.4247 1.5648 0.0724 62162TIP3 OH296548 8.086 1.712 12.880 -0.0255 0.4436 0.2807 62162TIP3 H196549 8.045 1.711 12.793 1.7439 -0.9717 -0.6118 62162TIP3 H296550 8.017 1.680 12.939 -0.4278 -1.4728 -1.1057 62163TIP3 OH296551 0.666 8.930 12.195 -0.3340 -0.0863 -0.2382 62163TIP3 H196552 0.745 8.975 12.222 -0.6481 0.6050 -0.4342 62163TIP3 H296553 0.601 9.000 12.186 -1.2720 -0.7617 0.9951 62164TIP3 OH296554 8.670 7.506 9.348 -0.4416 -0.2981 -0.2598 62164TIP3 H196555 8.596 7.553 9.386 0.0684 -0.1628 0.5851 62164TIP3 H296556 8.634 7.420 9.325 -0.9767 -0.0609 -0.3170 62165TIP3 OH296557 6.112 5.318 13.414 0.9603 -0.1691 0.5483 62165TIP3 H196558 6.174 5.252 13.384 0.4795 -0.7388 0.7893 62165TIP3 H296559 6.047 5.269 13.464 -0.6675 0.1641 -1.1473 62166TIP3 OH296560 4.088 5.067 10.517 0.2539 -0.1311 0.4752 62166TIP3 H196561 3.999 5.048 10.488 0.7999 0.0429 -1.4574 62166TIP3 H296562 4.105 5.155 10.484 1.3231 -0.3648 0.3899 62167TIP3 OH296563 3.785 7.443 14.420 0.1976 0.6728 -0.1784 62167TIP3 H196564 3.732 7.400 14.353 -0.6604 -1.4571 1.7520 62167TIP3 H296565 3.875 7.429 14.391 -0.1562 1.8546 -2.0391 62168TIP3 OH296566 2.421 1.472 11.043 -0.2226 -0.2389 -0.0193 62168TIP3 H196567 2.480 1.412 10.998 -1.5657 -0.8333 -1.0854 62168TIP3 H296568 2.434 1.455 11.136 2.4625 0.8493 -0.1003 62169TIP3 OH296569 6.988 3.854 10.116 -0.0122 0.3025 -0.0429 62169TIP3 H196570 7.031 3.807 10.046 -1.1578 0.3662 -0.8182 62169TIP3 H296571 6.987 3.792 10.190 -1.1928 -0.8021 -0.9394 62170TIP3 OH296572 4.395 7.734 11.766 0.2485 0.3262 0.1990 62170TIP3 H196573 4.433 7.647 11.752 1.5616 0.6700 1.3913 62170TIP3 H296574 4.469 7.788 11.794 -1.1086 0.9847 2.8280 62171TIP3 OH296575 2.622 7.549 12.457 -0.6088 -0.3970 0.2780 62171TIP3 H196576 2.600 7.556 12.364 -1.1364 0.4427 0.4583 62171TIP3 H296577 2.546 7.585 12.503 -0.3151 -0.7197 1.0322 62172TIP3 OH296578 6.901 10.666 12.785 -0.0956 0.0413 -0.3100 62172TIP3 H196579 6.823 10.636 12.831 0.4357 -0.1452 0.5001 62172TIP3 H296580 6.949 10.717 12.850 0.9102 -0.6226 -0.5056 62173TIP3 OH296581 0.336 8.062 14.560 0.6058 0.4484 0.6505 62173TIP3 H196582 0.309 8.079 14.650 0.5284 -0.9140 0.9033 62173TIP3 H296583 0.346 7.967 14.555 -1.8959 0.1698 -1.4565 62174TIP3 OH296584 11.579 6.385 11.900 -0.6709 0.0239 -0.1132 62174TIP3 H196585 11.579 6.418 11.810 -1.6450 1.9351 0.5192 62174TIP3 H296586 11.516 6.313 11.898 -2.2247 1.3243 -0.6015 62175TIP3 OH296587 10.887 9.528 12.141 -0.2549 -0.1038 -0.3584 62175TIP3 H196588 10.796 9.555 12.148 -0.8423 -1.9710 -0.2768 62175TIP3 H296589 10.922 9.540 12.229 -0.0407 1.7533 -0.6554 62176TIP3 OH296590 6.055 2.922 12.163 -0.0046 0.4337 0.1218 62176TIP3 H196591 6.072 2.922 12.257 -1.6459 -2.2467 0.5340 62176TIP3 H296592 6.140 2.904 12.122 0.3701 -0.5017 1.2570 62177TIP3 OH296593 7.056 0.951 11.720 -0.2442 -0.1042 0.5269 62177TIP3 H196594 6.984 1.006 11.690 -0.1400 -0.0583 0.3581 62177TIP3 H296595 7.122 0.958 11.651 -1.0032 -1.9865 -0.4614 62178TIP3 OH296596 3.550 8.663 11.578 0.2394 0.3109 -0.3005 62178TIP3 H196597 3.560 8.656 11.483 1.9389 -0.1167 -0.1134 62178TIP3 H296598 3.556 8.573 11.610 -1.5394 0.3017 0.1550 62179TIP3 OH296599 4.049 4.288 8.626 -0.0898 -0.2380 -0.3647 62179TIP3 H196600 4.126 4.260 8.676 -1.3409 0.1982 1.9586 62179TIP3 H296601 4.051 4.383 8.631 0.4619 -0.1075 -2.3712 62180TIP3 OH296602 5.590 0.706 13.046 0.3450 0.0971 0.6967 62180TIP3 H196603 5.608 0.613 13.058 2.2000 0.3022 -0.1349 62180TIP3 H296604 5.658 0.750 13.097 -0.5224 1.0165 1.0972 62181TIP3 OH296605 6.852 9.924 8.179 0.5062 0.3879 -0.7382 62181TIP3 H196606 6.858 9.920 8.274 1.3279 0.3394 -0.7852 62181TIP3 H296607 6.896 10.006 8.155 -1.6371 1.5462 -0.9406 62182TIP3 OH296608 10.532 8.278 11.151 0.2477 0.6186 0.0644 62182TIP3 H196609 10.520 8.372 11.138 -2.5186 0.1307 -1.8201 62182TIP3 H296610 10.471 8.255 11.221 -0.7549 -0.0404 -0.9761 62183TIP3 OH296611 2.274 8.568 14.710 -1.3698 0.3451 0.2413 62183TIP3 H196612 2.256 8.567 14.804 -0.0308 0.8569 0.5327 62183TIP3 H296613 2.226 8.643 14.677 -3.3642 -0.8911 0.1427 62184TIP3 OH296614 8.032 8.540 11.616 -0.0280 0.1101 0.0000 62184TIP3 H196615 8.071 8.455 11.638 1.9731 0.7133 -1.0782 62184TIP3 H296616 8.097 8.604 11.643 0.2369 1.1039 -2.7823 62185TIP3 OH296617 2.450 3.950 12.103 0.3783 -0.1453 0.0319 62185TIP3 H196618 2.377 4.010 12.086 1.1036 0.8947 0.4587 62185TIP3 H296619 2.444 3.884 12.035 -0.4565 0.4095 -0.4483 62186TIP3 OH296620 2.869 1.272 10.451 0.2265 -0.0166 0.0427 62186TIP3 H196621 2.906 1.194 10.493 0.4695 0.1385 0.1183 62186TIP3 H296622 2.937 1.300 10.390 -0.3683 -0.6099 -0.9266 62187TIP3 OH296623 9.635 0.680 12.516 0.3961 0.0759 0.0401 62187TIP3 H196624 9.645 0.586 12.506 -0.7116 -0.4027 2.5192 62187TIP3 H296625 9.540 0.695 12.511 0.1826 0.4508 3.0084 62188TIP3 OH296626 1.963 0.848 14.462 -0.1904 0.4707 -0.9208 62188TIP3 H196627 1.877 0.805 14.459 0.2471 -0.7011 1.2813 62188TIP3 H296628 2.002 0.818 14.544 1.2122 3.1634 -0.4987 62189TIP3 OH296629 3.666 5.621 14.177 0.5247 -0.8269 0.3474 62189TIP3 H196630 3.691 5.529 14.177 3.6672 -0.0767 1.6867 62189TIP3 H296631 3.648 5.641 14.269 -0.5691 -0.1481 0.0134 62190TIP3 OH296632 0.374 7.724 9.343 -0.3819 -0.9164 -0.4370 62190TIP3 H196633 0.289 7.686 9.317 -0.9772 0.6923 -0.9658 62190TIP3 H296634 0.385 7.696 9.434 -0.0973 -3.4776 -1.1678 62191TIP3 OH296635 5.151 7.140 15.432 0.1981 -0.0550 -0.6054 62191TIP3 H196636 5.119 7.050 15.423 -0.9760 0.3026 -0.3067 62191TIP3 H296637 5.205 7.139 15.510 1.0713 -0.7256 -1.2068 62192TIP3 OH296638 5.402 8.392 12.661 -0.0116 -0.2390 -0.1412 62192TIP3 H196639 5.432 8.446 12.734 0.0787 -0.5839 0.0796 62192TIP3 H296640 5.350 8.451 12.607 0.3508 0.1445 -0.0699 62193TIP3 OH296641 1.116 7.433 13.945 0.1625 -1.1163 -0.3464 62193TIP3 H196642 1.087 7.405 14.033 0.6107 0.1708 0.2287 62193TIP3 H296643 1.074 7.370 13.886 -2.3862 -0.4469 0.5790 62194TIP3 OH296644 3.615 4.767 10.401 -0.0530 0.6146 0.4125 62194TIP3 H196645 3.538 4.743 10.452 0.0174 -0.0264 0.2266 62194TIP3 H296646 3.589 4.753 10.310 -0.4002 2.3844 0.2037 62195TIP3 OH296647 10.345 0.047 14.035 -0.2905 -0.2106 -0.6497 62195TIP3 H196648 10.362 -0.040 14.069 0.0119 0.2285 0.3436 62195TIP3 H296649 10.432 0.087 14.028 -0.5369 0.5481 0.3900 62196TIP3 OH296650 0.671 2.596 12.957 -0.1365 0.3350 0.3732 62196TIP3 H196651 0.631 2.559 12.878 0.1206 -0.8810 0.7839 62196TIP3 H296652 0.677 2.690 12.939 -1.2125 0.2547 -0.5466 62197TIP3 OH296653 9.561 5.395 14.203 0.3709 -0.4192 0.4065 62197TIP3 H196654 9.616 5.411 14.127 -0.5358 -0.1314 -0.2042 62197TIP3 H296655 9.499 5.328 14.174 -1.2966 1.1638 0.2043 62198TIP3 OH296656 1.456 9.548 9.604 -0.1695 -0.0677 -0.2545 62198TIP3 H196657 1.519 9.478 9.586 0.5498 0.0243 1.5939 62198TIP3 H296658 1.471 9.569 9.697 -0.8872 2.0072 -0.5592 62199TIP3 OH296659 1.153 10.802 14.790 0.0904 0.5783 -0.1738 62199TIP3 H196660 1.060 10.780 14.785 0.3996 -1.1141 0.7652 62199TIP3 H296661 1.197 10.718 14.797 1.8119 1.2790 -1.7906 62200TIP3 OH296662 3.752 4.916 14.612 0.3862 0.1201 -0.6332 62200TIP3 H196663 3.825 4.863 14.581 2.1413 1.5867 0.7543 62200TIP3 H296664 3.729 4.878 14.697 0.7602 0.7498 -0.2432 62201TIP3 OH296665 5.341 6.954 11.273 0.0785 0.0161 0.3771 62201TIP3 H196666 5.302 6.868 11.257 0.6816 -0.1886 -0.0381 62201TIP3 H296667 5.339 6.997 11.187 2.7901 -0.8546 -0.2167 62202TIP3 OH296668 6.117 5.816 9.244 -0.2926 -0.1119 -0.0156 62202TIP3 H196669 6.096 5.740 9.189 1.3273 -0.7156 0.1451 62202TIP3 H296670 6.157 5.878 9.183 -1.1796 0.4371 -0.0540 62203TIP3 OH296671 4.984 4.682 13.266 0.1235 0.0706 0.3953 62203TIP3 H196672 4.998 4.710 13.176 1.0694 -1.4031 0.0551 62203TIP3 H296673 5.043 4.737 13.318 -1.2463 1.7177 0.2990 62204TIP3 OH296674 6.862 1.370 11.917 -0.3080 -0.3125 -0.5583 62204TIP3 H196675 6.888 1.353 11.826 -1.2181 -0.3329 -0.8261 62204TIP3 H296676 6.841 1.463 11.918 0.7760 -0.0555 -0.0801 62205TIP3 OH296677 0.448 5.235 11.586 -0.0085 0.0766 -0.0419 62205TIP3 H196678 0.439 5.329 11.571 2.0653 0.3544 0.1848 62205TIP3 H296679 0.411 5.220 11.673 -0.1583 0.7188 0.0080 62206TIP3 OH296680 3.148 6.665 13.563 -0.2126 0.4582 0.6049 62206TIP3 H196681 3.088 6.715 13.618 -1.6695 -0.6702 0.0896 62206TIP3 H296682 3.214 6.632 13.623 -1.1321 0.1994 1.4864 62207TIP3 OH296683 1.551 4.677 9.875 -0.4916 -0.3802 -0.6732 62207TIP3 H196684 1.625 4.618 9.885 -0.1336 0.0384 -0.8536 62207TIP3 H296685 1.491 4.631 9.816 0.3219 -0.0468 -1.7721 62208TIP3 OH296686 2.870 4.533 13.675 -0.1858 0.3857 -0.3151 62208TIP3 H196687 2.877 4.544 13.770 -0.3427 -0.5513 -0.1884 62208TIP3 H296688 2.923 4.604 13.639 0.0386 0.6283 0.4741 62209TIP3 OH296689 2.661 8.223 12.021 0.1792 -0.3202 -0.8050 62209TIP3 H196690 2.567 8.226 12.004 -0.0367 0.1354 0.3888 62209TIP3 H296691 2.699 8.280 11.954 -0.2980 -1.0572 -1.7415 62210TIP3 OH296692 5.466 9.668 8.551 0.2186 0.4845 0.5064 62210TIP3 H196693 5.515 9.595 8.590 0.9749 0.2871 -0.7567 62210TIP3 H296694 5.460 9.645 8.458 -1.7649 0.8049 0.5209 62211TIP3 OH296695 5.474 4.797 8.337 -0.0625 -0.2760 0.1505 62211TIP3 H196696 5.493 4.891 8.332 0.8585 -0.3976 1.0978 62211TIP3 H296697 5.467 4.769 8.245 -1.1595 0.8569 -0.1346 62212TIP3 OH296698 0.480 9.622 10.191 -0.5995 0.0385 -0.2484 62212TIP3 H196699 0.419 9.592 10.259 0.1801 2.0817 1.4879 62212TIP3 H296700 0.553 9.560 10.196 1.2653 2.1470 3.6736 62213TIP3 OH296701 11.037 0.861 7.967 0.0905 0.5374 0.0612 62213TIP3 H196702 11.036 0.956 7.981 -1.4539 0.5483 0.1163 62213TIP3 H296703 10.985 0.848 7.888 -1.8084 -0.3914 1.3716 62214TIP3 OH296704 10.492 4.871 8.865 -0.4167 0.1750 -0.2136 62214TIP3 H196705 10.432 4.918 8.923 0.1657 -1.5168 1.8955 62214TIP3 H296706 10.455 4.783 8.859 0.3127 -0.0753 -1.3069 62215TIP3 OH296707 11.575 3.635 12.822 0.3527 0.0340 -0.1609 62215TIP3 H196708 11.608 3.563 12.876 -2.7371 0.8276 3.1443 62215TIP3 H296709 11.488 3.606 12.795 -0.1854 1.7527 -0.3628 62216TIP3 OH296710 4.301 6.131 13.393 -0.5065 -0.6917 0.4487 62216TIP3 H196711 4.304 6.138 13.489 1.6280 0.3514 0.3721 62216TIP3 H296712 4.339 6.213 13.362 0.5588 -1.7762 -1.2545 62217TIP3 OH296713 6.330 3.695 13.847 0.2731 0.0078 -0.1468 62217TIP3 H196714 6.276 3.768 13.878 -0.1986 -0.0117 -0.9142 62217TIP3 H296715 6.401 3.689 13.912 0.9183 1.8194 -0.6301 62218TIP3 OH296716 7.023 3.788 11.662 -0.0477 -0.1000 0.1513 62218TIP3 H196717 6.955 3.828 11.716 -2.5864 -2.4599 -1.0600 62218TIP3 H296718 7.078 3.740 11.723 0.2487 1.3771 1.0925 62219TIP3 OH296719 3.954 6.385 11.862 -0.7984 -0.4614 -0.1470 62219TIP3 H196720 3.945 6.346 11.775 0.7322 -0.0688 -0.5170 62219TIP3 H296721 3.999 6.319 11.914 0.1023 0.0474 -0.2465 62220TIP3 OH296722 4.728 11.394 13.642 0.1563 0.6059 0.2347 62220TIP3 H196723 4.739 11.454 13.716 2.7760 0.3147 0.1671 62220TIP3 H296724 4.703 11.450 13.569 1.4157 1.4998 0.4540 62221TIP3 OH296725 6.041 8.138 14.096 -0.2135 0.4445 -0.1852 62221TIP3 H196726 5.989 8.092 14.030 0.0406 0.9639 -0.7544 62221TIP3 H296727 6.069 8.069 14.156 -0.8085 0.0295 -0.3697 62222TIP3 OH296728 10.871 10.960 12.492 0.2168 -0.0419 -0.1419 62222TIP3 H196729 10.865 11.055 12.499 2.7687 0.1480 0.4954 62222TIP3 H296730 10.943 10.945 12.430 1.5998 -1.4776 1.6974 62223TIP3 OH296731 5.331 7.678 12.231 -0.3315 -0.7126 -0.0181 62223TIP3 H196732 5.276 7.706 12.304 0.7581 0.3886 0.4095 62223TIP3 H296733 5.407 7.735 12.235 0.7182 -2.0067 -0.7760 62224TIP3 OH296734 6.307 3.068 9.940 -0.1261 -0.0530 -0.3354 62224TIP3 H196735 6.234 3.130 9.933 0.3112 0.5153 0.0483 62224TIP3 H296736 6.372 3.101 9.878 -0.4899 -0.9888 -1.2347 62225TIP3 OH296737 0.354 10.813 11.241 0.1858 0.7483 0.2236 62225TIP3 H196738 0.436 10.772 11.213 -0.2097 -0.5996 0.9810 62225TIP3 H296739 0.383 10.893 11.286 0.9430 1.5081 -1.5085 62226TIP3 OH296740 3.217 10.694 10.781 -0.3310 0.1563 -0.0741 62226TIP3 H196741 3.217 10.635 10.706 -1.6851 0.5265 -0.3908 62226TIP3 H296742 3.301 10.739 10.776 0.2879 -1.0127 -0.4028 62227TIP3 OH296743 11.350 5.492 7.534 -0.5620 0.0120 0.5326 62227TIP3 H196744 11.363 5.437 7.611 -0.8401 -0.2446 0.4011 62227TIP3 H296745 11.317 5.575 7.569 -1.7279 -0.4692 0.6210 62228TIP3 OH296746 4.806 6.408 10.396 -0.0352 -0.0581 -0.0018 62228TIP3 H196747 4.838 6.320 10.377 1.2438 0.3996 -0.1127 62228TIP3 H296748 4.801 6.450 10.310 -0.2369 0.1020 0.0883 62229TIP3 OH296749 1.138 7.671 11.886 0.1369 -0.9159 -0.3800 62229TIP3 H196750 1.221 7.686 11.841 0.4313 0.0485 0.4493 62229TIP3 H296751 1.152 7.589 11.935 1.3057 0.2182 1.2770 62230TIP3 OH296752 2.144 8.948 8.711 0.1909 0.3896 -0.0267 62230TIP3 H196753 2.107 8.866 8.679 -0.9432 0.6498 0.5642 62230TIP3 H296754 2.233 8.950 8.675 -0.0120 -0.7468 -0.6362 62231TIP3 OH296755 0.840 0.636 11.870 0.3775 -0.1859 -0.2781 62231TIP3 H196756 0.844 0.596 11.957 0.2256 0.2017 -0.0914 62231TIP3 H296757 0.781 0.710 11.880 -2.7530 -2.2772 -1.5494 62232TIP3 OH296758 5.791 10.834 7.031 0.4996 -0.2997 0.6585 62232TIP3 H196759 5.803 10.739 7.027 1.4484 -0.1439 -1.7342 62232TIP3 H296760 5.863 10.865 7.085 1.1269 -0.8114 0.1335 62233TIP3 OH296761 2.562 1.430 9.459 0.0099 0.4341 -0.8360 62233TIP3 H196762 2.630 1.460 9.519 -0.4004 -0.7899 0.3141 62233TIP3 H296763 2.588 1.341 9.436 -2.0023 -0.7534 1.0364 62234TIP3 OH296764 3.694 10.476 12.613 -0.2357 -0.2849 -0.0085 62234TIP3 H196765 3.705 10.449 12.522 0.7703 1.2244 -0.3615 62234TIP3 H296766 3.599 10.479 12.626 -0.3877 -1.3224 -0.7351 62235TIP3 OH296767 8.942 10.618 8.772 0.4811 0.1362 -0.3651 62235TIP3 H196768 8.869 10.668 8.735 -0.6997 0.1660 1.8474 62235TIP3 H296769 9.019 10.672 8.755 -0.3479 1.2381 -0.7296 62236TIP3 OH296770 4.945 6.972 8.768 -0.8672 -0.5911 0.2873 62236TIP3 H196771 4.946 7.062 8.801 2.1412 0.0465 -1.1667 62236TIP3 H296772 4.987 6.921 8.837 1.4224 -0.0173 -0.5761 62237TIP3 OH296773 3.008 3.475 14.090 -0.6229 -0.1686 0.1452 62237TIP3 H196774 3.075 3.540 14.111 -0.7523 0.0326 -0.0576 62237TIP3 H296775 2.997 3.426 14.171 -0.5760 0.1125 0.3260 62238TIP3 OH296776 1.709 7.857 14.758 -0.1992 -0.0981 -0.5367 62238TIP3 H196777 1.681 7.944 14.730 -1.1986 0.0663 0.8702 62238TIP3 H296778 1.727 7.867 14.852 -0.6820 -1.4840 -0.2801 62239TIP3 OH296779 2.851 4.037 13.031 -0.2128 -0.1070 -0.6287 62239TIP3 H196780 2.821 4.108 12.974 -0.1917 -0.7757 -1.4940 62239TIP3 H296781 2.827 4.065 13.119 -1.6341 0.2568 -1.1114 62240TIP3 OH296782 4.950 4.700 14.103 0.3299 -0.1282 -0.0081 62240TIP3 H196783 4.932 4.689 14.196 -0.3896 1.0701 0.0199 62240TIP3 H296784 4.963 4.794 14.092 1.3241 -0.3590 -0.9652 62241TIP3 OH296785 2.121 7.567 10.367 -0.2721 -0.3577 -0.5613 62241TIP3 H196786 2.104 7.571 10.273 0.0163 0.9004 -0.5794 62241TIP3 H296787 2.215 7.549 10.374 0.1098 1.4283 -0.5643 62242TIP3 OH296788 10.449 6.767 8.223 0.0304 0.1755 0.1903 62242TIP3 H196789 10.478 6.686 8.181 2.4586 1.1215 -0.1431 62242TIP3 H296790 10.378 6.798 8.167 0.5661 -0.6110 -0.9800 62243TIP3 OH296791 8.349 4.270 8.888 -0.0843 -0.1419 -0.5729 62243TIP3 H196792 8.368 4.204 8.954 -0.0056 -0.3498 -0.8019 62243TIP3 H296793 8.331 4.349 8.938 -0.0494 -0.3033 -0.3022 62244TIP3 OH296794 8.451 3.189 9.348 0.0457 0.0351 0.1693 62244TIP3 H196795 8.536 3.153 9.321 0.4657 1.4264 -0.4782 62244TIP3 H296796 8.396 3.180 9.271 0.6243 2.1161 -0.5603 62245TIP3 OH296797 7.822 3.233 10.948 0.4090 0.4647 -0.0822 62245TIP3 H196798 7.847 3.227 10.856 -1.0239 0.3493 -0.4818 62245TIP3 H296799 7.739 3.281 10.947 -0.7614 -1.4311 0.9397 62246TIP3 OH296800 11.539 4.943 8.586 0.1124 0.6423 0.0634 62246TIP3 H196801 11.540 5.035 8.611 -1.2535 0.5450 0.6196 62246TIP3 H296802 11.610 4.903 8.636 0.4410 1.3188 0.1391 62247TIP3 OH296803 2.253 9.438 13.187 0.4878 0.0643 0.0873 62247TIP3 H196804 2.309 9.508 13.222 -0.6653 -0.6536 3.7857 62247TIP3 H296805 2.176 9.484 13.153 0.2570 0.7005 1.4113 62248TIP3 OH296806 1.752 7.683 14.569 0.3405 -0.1829 0.2285 62248TIP3 H196807 1.742 7.741 14.493 -1.8660 -0.4400 0.2567 62248TIP3 H296808 1.711 7.731 14.641 -1.4029 -1.6466 0.2842 62249TIP3 OH296809 6.593 9.214 14.399 0.2635 0.2334 -0.1866 62249TIP3 H196810 6.622 9.173 14.317 -0.4870 -0.6259 -0.0448 62249TIP3 H296811 6.578 9.305 14.376 -0.8665 -0.1940 -1.2693 62250TIP3 OH296812 8.183 9.571 14.721 0.1198 0.0480 0.3769 62250TIP3 H196813 8.115 9.638 14.729 -0.9049 -0.8289 -0.5900 62250TIP3 H296814 8.228 9.572 14.805 -0.9063 0.8484 0.9423 62251TIP3 OH296815 4.873 7.285 8.363 -0.3357 -0.2221 -0.2368 62251TIP3 H196816 4.947 7.345 8.351 0.7093 -1.2787 0.5918 62251TIP3 H296817 4.913 7.206 8.402 -2.0081 -0.5622 0.8816 62252TIP3 OH296818 6.845 2.860 12.239 0.4367 0.1050 0.1884 62252TIP3 H196819 6.933 2.898 12.230 -0.0110 1.5375 1.4171 62252TIP3 H296820 6.801 2.884 12.157 0.8310 0.4060 0.0584 62253TIP3 OH296821 6.225 7.950 10.154 0.0603 -0.4441 -0.1206 62253TIP3 H196822 6.266 7.948 10.241 -0.0219 -1.3256 -0.0960 62253TIP3 H296823 6.193 7.861 10.141 0.6423 -0.4950 -1.3351 62254TIP3 OH296824 3.280 0.426 11.747 0.4752 -0.2313 0.3844 62254TIP3 H196825 3.323 0.346 11.776 -0.7382 -0.8907 0.4548 62254TIP3 H296826 3.291 0.487 11.820 1.0074 -0.4874 0.5206 62255TIP3 OH296827 6.077 9.735 12.988 -0.2999 0.5541 -0.3976 62255TIP3 H196828 6.046 9.735 13.078 0.9991 1.6375 0.0876 62255TIP3 H296829 6.027 9.666 12.945 0.3924 -1.2837 1.6064 62256TIP3 OH296830 10.602 7.604 13.910 0.0370 -0.0360 -0.2834 62256TIP3 H196831 10.541 7.616 13.837 0.8451 1.4333 -0.7554 62256TIP3 H296832 10.563 7.533 13.962 -1.1524 -0.3288 -1.5023 62257TIP3 OH296833 9.652 9.495 14.592 -0.3210 0.3039 0.1344 62257TIP3 H196834 9.671 9.504 14.499 2.0153 -0.4414 0.4697 62257TIP3 H296835 9.676 9.580 14.630 1.8605 -0.3948 0.4500 62258TIP3 OH296836 9.435 8.664 15.380 0.2588 0.6691 0.3467 62258TIP3 H196837 9.498 8.661 15.452 -0.3249 -1.3384 0.8372 62258TIP3 H296838 9.469 8.732 15.321 0.6921 2.4352 2.5192 62259TIP3 OH296839 1.100 1.653 13.013 -0.1594 -0.0245 -0.5214 62259TIP3 H196840 1.114 1.630 13.104 -0.3951 0.6797 -0.2989 62259TIP3 H296841 1.184 1.691 12.984 -0.9528 2.5367 0.2944 62260TIP3 OH296842 9.376 8.185 12.498 -0.1641 0.7543 -0.1995 62260TIP3 H196843 9.358 8.188 12.404 1.3787 -0.6996 -0.6034 62260TIP3 H296844 9.446 8.120 12.507 -0.5345 0.5733 2.0097 62261TIP3 OH296845 1.215 11.437 12.267 0.7730 -0.3363 -0.0350 62261TIP3 H196846 1.122 11.418 12.259 0.3026 1.3515 0.9192 62261TIP3 H296847 1.240 11.470 12.180 0.0893 0.6910 0.1459 62262TIP3 OH296848 2.498 10.233 12.047 0.2374 0.5465 -0.2227 62262TIP3 H196849 2.452 10.256 11.966 -0.1235 -0.7851 -0.4069 62262TIP3 H296850 2.555 10.161 12.023 -0.0811 -0.0565 0.7751 62263TIP3 OH296851 2.462 7.998 13.865 0.3681 -0.3605 -0.2296 62263TIP3 H196852 2.371 7.975 13.882 0.4894 -0.4127 0.3885 62263TIP3 H296853 2.490 8.046 13.943 0.3645 1.1803 -1.1328 62264TIP3 OH296854 4.954 0.186 13.022 0.0001 0.1108 -0.2301 62264TIP3 H196855 4.947 0.235 12.941 0.0868 1.3867 0.4988 62264TIP3 H296856 5.032 0.132 13.012 0.8394 1.3290 -0.4628 62265TIP3 OH296857 4.596 7.025 9.297 -0.4985 0.3430 -0.1717 62265TIP3 H196858 4.601 6.952 9.359 2.1977 -0.8461 -1.5994 62265TIP3 H296859 4.519 7.075 9.325 -1.0739 -1.6990 2.3228 62266TIP3 OH296860 8.360 0.558 11.406 -0.1365 -0.2276 0.4552 62266TIP3 H196861 8.303 0.509 11.347 1.1785 0.0916 -1.1556 62266TIP3 H296862 8.347 0.517 11.492 -1.1623 -1.5387 -0.2931 62267TIP3 OH296863 2.451 4.338 13.028 -0.5778 -0.0390 -0.4375 62267TIP3 H196864 2.434 4.272 13.095 -2.2887 -0.8881 -1.6394 62267TIP3 H296865 2.378 4.330 12.967 0.3973 1.3882 -1.8804 62268TIP3 OH296866 8.450 2.478 12.681 -0.1151 -0.2590 0.4290 62268TIP3 H196867 8.423 2.387 12.693 1.1888 -0.7157 0.0738 62268TIP3 H296868 8.527 2.488 12.737 0.0366 0.4785 0.1042 62269TIP3 OH296869 10.893 0.773 13.429 -0.1293 -0.4197 -0.2878 62269TIP3 H196870 10.869 0.752 13.338 1.5736 0.2783 -0.9464 62269TIP3 H296871 10.986 0.797 13.424 0.3510 -1.5885 1.8562 62270TIP3 OH296872 9.965 3.215 14.622 0.2917 0.0600 0.5382 62270TIP3 H196873 10.001 3.231 14.709 0.7562 -2.3983 0.8645 62270TIP3 H296874 10.040 3.189 14.569 0.0193 1.5601 -0.6569 62271TIP3 OH296875 7.688 10.547 12.164 -0.9244 0.0453 -0.0206 62271TIP3 H196876 7.734 10.472 12.202 -1.2489 -0.7806 -1.1961 62271TIP3 H296877 7.686 10.528 12.070 -1.0094 1.5409 -0.3395 62272TIP3 OH296878 5.479 10.053 13.344 0.3821 -0.6065 -0.5363 62272TIP3 H196879 5.412 10.069 13.411 0.6750 0.1471 -0.4066 62272TIP3 H296880 5.429 10.029 13.266 0.0314 -1.3730 -0.0824 62273TIP3 OH296881 11.438 6.279 14.995 0.5861 -0.0136 0.1628 62273TIP3 H196882 11.389 6.288 15.076 2.6722 -0.0975 1.4981 62273TIP3 H296883 11.530 6.282 15.021 1.3381 -0.7062 -2.1161 62274TIP3 OH296884 8.208 7.815 9.372 -0.1158 0.0300 -0.5751 62274TIP3 H196885 8.158 7.782 9.446 0.6199 -1.3682 -0.6609 62274TIP3 H296886 8.191 7.909 9.371 -0.5895 -0.0164 1.0052 62275TIP3 OH296887 8.572 9.312 13.161 -0.0064 -0.2882 -0.0118 62275TIP3 H196888 8.504 9.334 13.098 0.9989 -0.7681 -1.3081 62275TIP3 H296889 8.524 9.289 13.241 -1.4922 -2.3519 -1.3899 62276TIP3 OH296890 7.277 2.639 12.165 -0.5613 -0.0590 0.5822 62276TIP3 H196891 7.286 2.678 12.078 0.2499 -0.0256 0.6737 62276TIP3 H296892 7.356 2.587 12.176 -1.1067 -0.8191 0.9272 62277TIP3 OH296893 8.743 0.949 12.016 0.3754 -0.3399 0.5620 62277TIP3 H196894 8.690 1.013 11.968 2.5959 1.0956 -0.1421 62277TIP3 H296895 8.751 0.874 11.957 0.2146 -0.0182 0.1338 62278TIP3 OH296896 5.336 1.558 11.117 -0.6372 -0.2162 0.0436 62278TIP3 H196897 5.275 1.576 11.189 -1.4295 -1.4777 -0.2858 62278TIP3 H296898 5.288 1.584 11.039 -0.4920 -0.5759 -0.1665 62279TIP3 OH296899 4.351 3.641 14.559 0.3624 0.1514 -0.0492 62279TIP3 H196900 4.420 3.629 14.494 1.2274 1.2350 0.6569 62279TIP3 H296901 4.359 3.732 14.587 -0.6985 0.0058 0.7981 62280TIP3 OH296902 4.038 6.450 12.531 -0.3802 0.0972 0.1379 62280TIP3 H196903 4.027 6.534 12.485 0.3923 -0.5305 -1.2512 62280TIP3 H296904 4.132 6.447 12.551 -0.2565 -0.7719 -0.5272 62281TIP3 OH296905 10.265 11.501 11.130 -0.6330 -0.6422 -0.1297 62281TIP3 H196906 10.219 11.530 11.051 -1.5935 -0.2460 0.5589 62281TIP3 H296907 10.200 11.508 11.200 0.8114 1.1561 1.1196 62282TIP3 OH296908 0.088 1.856 12.681 -0.2182 -1.0100 0.2977 62282TIP3 H196909 0.045 1.928 12.637 1.4197 0.3528 0.8225 62282TIP3 H296910 0.018 1.792 12.696 -1.6962 0.3922 -0.2900 62283TIP3 OH296911 5.685 8.697 14.401 0.2318 0.0342 -0.4123 62283TIP3 H196912 5.653 8.655 14.481 -0.4408 -0.1120 -0.7549 62283TIP3 H296913 5.758 8.642 14.373 0.9121 0.4697 0.4730 62284TIP3 OH296914 2.962 1.565 7.927 -0.2468 -0.2237 -0.1398 62284TIP3 H196915 3.045 1.604 7.955 -0.3299 0.2235 -0.5015 62284TIP3 H296916 2.907 1.640 7.904 -0.7508 -0.5142 0.0819 62285TIP3 OH296917 10.469 9.494 13.528 -0.2372 -0.1961 -0.3651 62285TIP3 H196918 10.556 9.470 13.495 -0.2836 0.2603 -0.8358 62285TIP3 H296919 10.414 9.418 13.508 0.1473 -0.6841 0.3631 62286TIP3 OH296920 8.032 3.367 12.617 0.2060 0.0956 -0.3165 62286TIP3 H196921 8.058 3.437 12.677 0.7310 0.8295 -1.3673 62286TIP3 H296922 8.111 3.314 12.606 -0.4045 -1.2117 1.1318 62287TIP3 OH296923 9.339 9.410 14.873 0.4816 -0.2148 -0.2931 62287TIP3 H196924 9.388 9.346 14.925 -2.3794 -0.1237 2.8595 62287TIP3 H296925 9.392 9.490 14.877 1.3759 -0.8376 0.7082 62288TIP3 OH296926 11.416 4.811 11.601 -0.1081 -0.2129 0.3442 62288TIP3 H196927 11.431 4.798 11.507 0.8322 -0.5604 0.5313 62288TIP3 H296928 11.467 4.742 11.643 -0.7586 -0.2382 1.1083 62289TIP3 OH296929 2.858 10.992 10.713 0.2193 -0.1650 -0.2044 62289TIP3 H196930 2.845 11.086 10.724 1.5194 -0.0534 0.5075 62289TIP3 H296931 2.774 10.960 10.681 -0.0159 1.3562 -1.2272 62290TIP3 OH296932 11.159 5.713 8.678 0.1163 -0.0362 -0.3643 62290TIP3 H196933 11.135 5.622 8.661 0.7132 -0.1341 -0.7017 62290TIP3 H296934 11.076 5.758 8.691 -0.2131 -0.5002 -0.8527 62291TIP3 OH296935 6.351 10.815 9.545 0.1636 0.1303 0.1293 62291TIP3 H196936 6.372 10.858 9.628 1.1506 0.6430 -0.3611 62291TIP3 H296937 6.255 10.811 9.543 0.1324 -0.5105 1.5876 62292TIP3 OH296938 0.548 1.289 12.647 0.4049 0.2774 0.4647 62292TIP3 H196939 0.457 1.260 12.643 0.3380 0.5190 0.2324 62292TIP3 H296940 0.582 1.249 12.727 0.1501 0.0318 0.4528 62293TIP3 OH296941 9.950 4.761 9.122 0.2925 -0.9646 0.0348 62293TIP3 H196942 10.040 4.742 9.098 0.7397 -0.8799 1.5436 62293TIP3 H296943 9.907 4.676 9.122 0.6783 -1.1659 0.4619 62294TIP3 OH296944 7.519 10.504 9.713 0.1086 0.1651 -0.0409 62294TIP3 H196945 7.567 10.521 9.632 0.0696 -0.2891 -0.1627 62294TIP3 H296946 7.512 10.408 9.717 -0.0408 0.1928 0.4100 62295TIP3 OH296947 1.672 11.413 14.714 -0.6919 -0.0831 0.7454 62295TIP3 H196948 1.599 11.354 14.731 -0.3844 -0.7281 -0.1110 62295TIP3 H296949 1.750 11.357 14.719 -0.2935 0.4883 1.1003 62296TIP3 OH296950 3.678 4.373 11.925 -0.1960 0.5551 -0.6894 62296TIP3 H196951 3.717 4.315 11.860 -1.1922 -0.6220 -0.2698 62296TIP3 H296952 3.713 4.460 11.903 0.7392 -0.0673 -1.7892 62297TIP3 OH296953 10.509 8.939 14.534 0.4508 0.4189 -0.3084 62297TIP3 H196954 10.533 9.009 14.594 -1.5464 -0.9854 2.3669 62297TIP3 H296955 10.582 8.877 14.539 0.0966 0.0858 1.1565 62298TIP3 OH296956 10.788 2.065 15.153 -0.5751 -0.2644 -0.6955 62298TIP3 H196957 10.803 2.099 15.065 -2.0225 1.5985 -0.2739 62298TIP3 H296958 10.693 2.066 15.164 -0.3878 0.9637 1.3816 62299TIP3 OH296959 4.001 11.530 13.251 -0.1986 0.1483 -0.1138 62299TIP3 H196960 3.915 11.501 13.219 -0.4388 0.4409 0.2475 62299TIP3 H296961 3.980 11.594 13.320 0.2993 -1.2245 1.3581 62300TIP3 OH296962 0.656 11.030 13.545 0.5926 1.0219 0.4411 62300TIP3 H196963 0.655 10.936 13.564 -1.8408 0.9343 0.2167 62300TIP3 H296964 0.614 11.069 13.622 2.0199 2.0140 0.7492 62301TIP3 OH296965 1.047 3.465 7.643 0.4406 0.1611 -0.0899 62301TIP3 H196966 1.080 3.426 7.562 0.6696 -1.2590 0.6555 62301TIP3 H296967 1.047 3.393 7.706 0.7410 1.3430 1.3148 62302TIP3 OH296968 5.133 5.218 10.625 -0.1068 -0.0170 0.1391 62302TIP3 H196969 5.159 5.302 10.662 0.2523 0.0320 -0.2095 62302TIP3 H296970 5.074 5.241 10.552 1.2340 0.0287 -0.9742 62303TIP3 OH296971 11.223 8.109 7.599 -0.0890 -0.5957 -1.0069 62303TIP3 H196972 11.213 8.136 7.508 0.8568 -0.4632 -1.0736 62303TIP3 H296973 11.314 8.083 7.607 0.0780 0.2780 0.1387 62304TIP3 OH296974 9.763 8.017 7.129 0.2654 0.3731 0.2723 62304TIP3 H196975 9.679 8.059 7.109 -0.3179 -0.6969 0.3900 62304TIP3 H296976 9.810 8.081 7.182 0.1299 1.5817 -1.0041 62305TIP3 OH296977 4.157 7.829 11.888 -0.4157 -0.7901 -0.0312 62305TIP3 H196978 4.089 7.771 11.855 -1.1920 -1.2552 2.1782 62305TIP3 H296979 4.239 7.784 11.867 -0.5301 0.4830 -4.0661 62306TIP3 OH296980 2.637 9.148 11.660 -0.0605 0.4988 0.1459 62306TIP3 H196981 2.672 9.214 11.720 0.2190 0.4876 -0.0025 62306TIP3 H296982 2.547 9.177 11.642 -0.2854 0.2891 0.8746 62307TIP3 OH296983 0.066 9.234 11.269 -0.0793 0.5972 0.0212 62307TIP3 H196984 -0.011 9.192 11.231 1.8351 -1.8128 -1.4294 62307TIP3 H296985 0.087 9.304 11.208 0.7727 -0.8670 -1.4284 62308TIP3 OH296986 1.103 9.117 8.856 -0.2521 0.3209 0.3241 62308TIP3 H196987 1.177 9.163 8.897 0.5234 -0.1215 -0.5299 62308TIP3 H296988 1.087 9.042 8.914 0.0221 0.3807 0.4814 62309TIP3 OH296989 8.587 10.474 12.000 -0.4847 -0.0113 0.0965 62309TIP3 H196990 8.566 10.515 11.916 1.9502 -1.7072 -1.4556 62309TIP3 H296991 8.570 10.380 11.986 1.7852 -0.5871 0.7991 62310TIP3 OH296992 9.986 10.785 14.390 -0.2109 -0.0720 0.4700 62310TIP3 H196993 10.016 10.865 14.434 -1.3843 0.2471 0.7222 62310TIP3 H296994 10.044 10.717 14.423 -1.7064 -0.0641 3.4459 62311TIP3 OH296995 2.196 2.220 13.642 -0.0961 -0.2025 0.4245 62311TIP3 H196996 2.229 2.220 13.552 -0.5067 -3.6100 0.1432 62311TIP3 H296997 2.145 2.301 13.649 -0.7260 -0.2301 -2.6655 62312TIP3 OH296998 3.811 3.711 10.515 -0.5506 -0.0878 0.2060 62312TIP3 H196999 3.851 3.739 10.433 -0.9077 -0.7216 -0.1947 62312TIP3 H297000 3.752 3.640 10.490 -0.5328 -0.4095 1.0325 62313TIP3 OH297001 9.539 4.180 10.944 0.3730 -0.4544 -0.0840 62313TIP3 H197002 9.591 4.207 11.020 -0.1911 -1.6533 0.7638 62313TIP3 H297003 9.567 4.239 10.874 -0.6280 2.1639 1.5582 62314TIP3 OH297004 9.267 7.638 14.026 -0.1087 -0.3324 -0.0117 62314TIP3 H197005 9.277 7.609 14.116 1.9223 3.8176 1.3839 62314TIP3 H297006 9.346 7.607 13.981 0.9722 0.9872 0.8755 62315TIP3 OH297007 10.649 4.977 14.110 0.1087 0.6579 -0.2064 62315TIP3 H197008 10.741 4.986 14.136 0.0625 -0.2875 0.3384 62315TIP3 H297009 10.606 4.941 14.188 -0.3847 -0.5461 -1.0110 62316TIP3 OH297010 5.176 4.875 13.353 -0.2811 0.2173 -0.0242 62316TIP3 H197011 5.256 4.850 13.306 -0.1561 -0.5052 0.5705 62316TIP3 H297012 5.202 4.882 13.444 -1.2128 -1.5062 0.4071 62317TIP3 OH297013 4.977 11.255 11.490 0.1533 -0.3124 0.4199 62317TIP3 H197014 4.937 11.199 11.556 0.2818 -0.2880 0.5185 62317TIP3 H297015 5.017 11.326 11.540 0.4908 -0.4407 0.3346 62318TIP3 OH297016 4.286 0.470 12.660 0.0270 -0.1062 0.2705 62318TIP3 H197017 4.294 0.524 12.738 1.0573 1.9542 -1.1538 62318TIP3 H297018 4.352 0.402 12.671 0.5598 0.4979 0.9546 62319TIP3 OH297019 3.357 0.620 12.920 -0.4490 -0.6273 0.0559 62319TIP3 H197020 3.329 0.535 12.885 0.4269 -0.9830 0.1907 62319TIP3 H297021 3.284 0.679 12.899 -1.0417 -1.3886 -0.0999 62320TIP3 OH297022 9.360 4.797 12.229 -0.2704 -0.0781 -0.5185 62320TIP3 H197023 9.424 4.738 12.269 -0.7648 -0.1523 0.1980 62320TIP3 H297024 9.281 4.744 12.220 -0.0378 -0.1926 -2.0483 62321TIP3 OH297025 -0.022 0.739 9.831 0.5285 0.0633 -0.5595 62321TIP3 H197026 0.008 0.650 9.813 2.2242 0.7367 -1.1913 62321TIP3 H297027 0.057 0.788 9.852 -0.3300 1.5165 -0.5613 62322TIP3 OH297028 2.141 0.359 12.161 0.2795 0.4831 -0.2536 62322TIP3 H197029 2.111 0.314 12.240 1.4716 -0.7487 -0.4635 62322TIP3 H297030 2.153 0.450 12.188 -0.7033 0.3830 0.5919 62323TIP3 OH297031 6.458 0.351 11.516 0.1136 -0.1953 -0.4553 62323TIP3 H197032 6.394 0.293 11.474 0.5017 -1.1384 0.2124 62323TIP3 H297033 6.432 0.439 11.490 -1.1883 -0.5928 -0.5659 62324TIP3 OH297034 1.325 1.327 8.396 -0.5275 0.5623 0.1369 62324TIP3 H197035 1.368 1.288 8.472 0.8696 0.9527 -0.4375 62324TIP3 H297036 1.275 1.255 8.358 1.7454 -0.6702 -0.7121 62325TIP3 OH297037 3.578 3.335 10.163 0.1285 0.6083 0.0793 62325TIP3 H197038 3.557 3.242 10.158 2.8314 -0.3993 3.2776 62325TIP3 H297039 3.600 3.360 10.074 -1.8050 -1.4516 -1.0775 62326TIP3 OH297040 3.294 7.321 15.099 0.3417 -0.2284 -0.3731 62326TIP3 H197041 3.216 7.295 15.049 -0.4854 1.4335 -0.0287 62326TIP3 H297042 3.269 7.308 15.190 -0.0068 1.3781 -0.1995 62327TIP3 OH297043 5.743 1.642 8.061 0.3870 0.0762 0.0996 62327TIP3 H197044 5.701 1.705 8.119 0.6287 0.3306 0.0047 62327TIP3 H297045 5.836 1.666 8.062 0.4221 -0.0285 -0.2479 62328TIP3 OH297046 6.961 1.081 13.790 0.0035 0.4574 0.6505 62328TIP3 H197047 6.986 1.133 13.867 2.4267 -0.2902 0.4557 62328TIP3 H297048 7.035 1.091 13.730 -0.4276 -1.4888 -0.2664 62329TIP3 OH297049 3.765 8.482 8.854 0.6343 0.0630 0.2066 62329TIP3 H197050 3.807 8.528 8.782 1.6228 0.3467 0.9434 62329TIP3 H297051 3.827 8.489 8.926 -1.1306 1.4107 1.6720 62330TIP3 OH297052 2.879 10.156 13.091 0.2693 0.0097 -0.2553 62330TIP3 H197053 2.940 10.230 13.083 -1.1725 0.9873 -4.3185 62330TIP3 H297054 2.932 10.087 13.130 3.1469 1.6893 -0.8399 62331TIP3 OH297055 4.961 9.986 11.041 0.2080 -0.2986 -0.0627 62331TIP3 H197056 4.952 10.030 11.126 -1.1004 -0.7637 0.0708 62331TIP3 H297057 4.978 9.894 11.064 -0.2940 -0.4520 -0.2913 62332TIP3 OH297058 0.680 1.874 10.449 0.2987 0.2233 0.8024 62332TIP3 H197059 0.608 1.812 10.438 1.1191 -0.5806 -0.3706 62332TIP3 H297060 0.731 1.865 10.368 -0.3753 3.5355 -0.1379 62333TIP3 OH297061 10.206 3.191 13.356 -0.1741 -0.1490 -0.2166 62333TIP3 H197062 10.300 3.178 13.366 -0.1060 -0.2463 -0.8866 62333TIP3 H297063 10.187 3.157 13.268 -0.8460 -0.2058 -0.0545 62334TIP3 OH297064 5.899 2.655 10.620 0.1032 0.1754 -0.1978 62334TIP3 H197065 5.863 2.639 10.707 -0.9171 -2.3184 -1.0002 62334TIP3 H297066 5.943 2.740 10.627 -2.5568 1.5053 1.9043 62335TIP3 OH297067 8.020 4.697 14.626 0.2600 -0.1244 -0.1154 62335TIP3 H197068 7.984 4.680 14.713 3.1426 1.3646 1.5040 62335TIP3 H297069 8.076 4.622 14.608 0.2385 -0.0795 -0.3735 62336TIP3 OH297070 7.458 2.315 11.567 0.0460 0.3802 0.4469 62336TIP3 H197071 7.398 2.349 11.633 -1.7996 0.4987 -1.2123 62336TIP3 H297072 7.512 2.391 11.544 0.3743 0.4610 1.4341 62337TIP3 OH297073 8.276 2.135 12.202 -0.4759 -0.3667 -0.2095 62337TIP3 H197074 8.193 2.183 12.202 -1.2913 -1.7137 -1.2089 62337TIP3 H297075 8.317 2.157 12.118 -0.0346 -0.0998 0.0680 62338TIP3 OH297076 6.847 6.502 10.915 -0.6174 0.0300 -0.1724 62338TIP3 H197077 6.902 6.517 10.838 0.7607 0.1078 0.7975 62338TIP3 H297078 6.775 6.447 10.882 0.1266 -0.2322 -1.4418 62339TIP3 OH297079 2.875 3.708 10.680 -0.1831 -0.0133 -0.2802 62339TIP3 H197080 2.798 3.653 10.693 0.8808 -1.3010 0.8800 62339TIP3 H297081 2.948 3.647 10.680 0.9098 1.2557 -0.6134 62340TIP3 OH297082 3.452 5.940 9.262 -0.0671 0.2692 -0.1158 62340TIP3 H197083 3.414 6.012 9.212 -0.2570 -0.5542 -1.1993 62340TIP3 H297084 3.502 5.983 9.331 -0.5731 1.4277 -0.4353 62341TIP3 OH297085 4.703 1.363 10.429 -0.0798 0.1515 -0.1321 62341TIP3 H197086 4.775 1.422 10.404 1.8365 -2.1078 -0.3517 62341TIP3 H297087 4.708 1.360 10.525 0.9345 -0.8658 -0.1914 62342TIP3 OH297088 0.672 1.268 11.280 0.1737 -0.4985 0.6292 62342TIP3 H197089 0.724 1.218 11.217 1.0531 0.4755 0.5601 62342TIP3 H297090 0.659 1.353 11.238 -0.1598 -0.2073 1.3068 62343TIP3 OH297091 10.701 8.822 14.281 0.4642 -0.3077 0.5874 62343TIP3 H197092 10.675 8.836 14.190 -1.4123 -0.3615 1.0804 62343TIP3 H297093 10.697 8.727 14.293 -0.7562 -0.2066 1.1083 62344TIP3 OH297094 2.303 0.629 11.982 0.0800 0.7356 0.0298 62344TIP3 H197095 2.221 0.599 11.942 0.2217 -2.1697 1.6275 62344TIP3 H297096 2.274 0.694 12.047 -0.8098 0.6936 -0.3036 62345TIP3 OH297097 7.004 0.146 7.154 0.0053 -0.0963 0.0341 62345TIP3 H197098 7.098 0.128 7.147 0.1061 0.9564 -1.8506 62345TIP3 H297099 6.995 0.239 7.135 -1.3395 0.0892 1.3306 62346TIP3 OH297100 3.152 3.610 7.878 0.1327 0.6475 0.0569 62346TIP3 H197101 3.118 3.521 7.880 1.3741 0.1717 1.0600 62346TIP3 H297102 3.242 3.601 7.848 0.7066 1.3883 1.4619 62347TIP3 OH297103 3.342 0.737 10.915 0.6714 0.0122 0.0688 62347TIP3 H197104 3.291 0.657 10.913 -1.0589 1.0720 -0.2593 62347TIP3 H297105 3.313 0.787 10.839 2.3162 0.6236 -0.2178 62348TIP3 OH297106 11.369 4.876 12.480 -0.1157 0.4011 -0.3387 62348TIP3 H197107 11.435 4.806 12.473 0.5435 0.9957 -0.2568 62348TIP3 H297108 11.308 4.844 12.547 -0.5523 -0.6486 -1.2050 62349TIP3 OH297109 0.833 11.011 14.222 0.0702 0.5781 0.4136 62349TIP3 H197110 0.922 11.020 14.255 0.0686 0.5216 0.4329 62349TIP3 H297111 0.815 11.095 14.178 0.0657 0.6570 0.5678 62350TIP3 OH297112 11.561 3.667 13.722 0.4518 0.2606 0.8337 62350TIP3 H197113 11.479 3.671 13.672 1.6093 0.7669 -1.1713 62350TIP3 H297114 11.620 3.616 13.666 1.6782 0.3875 1.9682 62351TIP3 OH297115 4.662 5.318 11.281 0.0903 0.3545 -0.2936 62351TIP3 H197116 4.580 5.357 11.250 -0.0422 2.2421 2.1169 62351TIP3 H297117 4.707 5.390 11.326 1.8649 -1.2746 0.6636 62352TIP3 OH297118 1.119 7.693 13.624 0.0359 0.0160 0.0587 62352TIP3 H197119 1.078 7.714 13.708 -2.2974 -1.6493 -0.5526 62352TIP3 H297120 1.182 7.763 13.609 -0.2495 0.9271 2.6823 62353TIP3 OH297121 11.421 5.343 13.352 0.1191 -0.6474 0.1158 62353TIP3 H197122 11.373 5.328 13.434 3.9953 -1.5172 2.5109 62353TIP3 H297123 11.397 5.269 13.297 0.1848 -2.1666 2.0009 62354TIP3 OH297124 2.580 6.112 12.630 -0.0121 0.4824 -0.4864 62354TIP3 H197125 2.558 6.203 12.648 -1.2724 0.5017 -1.9251 62354TIP3 H297126 2.528 6.062 12.692 -3.0313 0.6098 -2.7089 62355TIP3 OH297127 7.085 10.016 11.262 0.3636 -0.6462 0.4339 62355TIP3 H197128 7.027 10.067 11.205 0.6402 -0.6965 0.1073 62355TIP3 H297129 7.028 9.984 11.332 -0.0030 -0.7055 0.1063 62356TIP3 OH297130 1.857 6.604 12.619 0.2722 -0.1348 -0.2250 62356TIP3 H197131 1.936 6.639 12.579 0.0328 2.1173 1.0789 62356TIP3 H297132 1.785 6.643 12.568 -0.0145 -0.4869 -0.0969 62357TIP3 OH297133 6.135 2.811 10.443 0.5801 -0.3004 -0.5564 62357TIP3 H197134 6.072 2.805 10.371 -0.8746 -0.3876 0.6614 62357TIP3 H297135 6.091 2.866 10.509 1.2146 -1.4576 0.8963 62358TIP3 OH297136 0.929 8.418 14.206 0.2963 0.4068 0.2473 62358TIP3 H197137 0.913 8.360 14.281 0.2020 -0.2042 -0.2309 62358TIP3 H297138 0.851 8.473 14.201 0.0840 0.1197 0.3124 62359TIP3 OH297139 3.496 3.144 14.028 0.6181 0.4920 -0.7354 62359TIP3 H197140 3.565 3.192 14.074 0.0515 0.1430 0.5275 62359TIP3 H297141 3.424 3.207 14.022 0.3576 0.2467 -0.2815 62360TIP3 OH297142 0.852 4.777 14.369 -0.2183 -0.5575 0.3283 62360TIP3 H197143 0.874 4.867 14.345 -0.2078 -0.9994 -1.4537 62360TIP3 H297144 0.847 4.779 14.464 2.6232 0.6724 0.5650 62361TIP3 OH297145 0.406 3.669 13.849 0.3221 0.0392 0.6686 62361TIP3 H197146 0.333 3.608 13.836 -0.4633 1.2088 -0.7582 62361TIP3 H297147 0.369 3.755 13.828 1.5803 0.9415 1.9414 62362TIP3 OH297148 11.380 2.237 9.595 0.8374 0.3285 -0.0450 62362TIP3 H197149 11.290 2.207 9.606 0.7629 -0.6271 -2.6971 62362TIP3 H297150 11.431 2.182 9.655 -0.0146 -1.1380 -0.6111 62363TIP3 OH297151 4.785 9.760 11.234 0.1670 0.4295 0.3736 62363TIP3 H197152 4.728 9.835 11.220 0.3847 0.4280 -0.5817 62363TIP3 H297153 4.815 9.769 11.325 0.4516 1.6860 0.1735 62364TIP3 OH297154 5.847 3.553 10.084 0.2868 -0.1384 0.8110 62364TIP3 H197155 5.881 3.640 10.061 0.1187 -0.1270 0.6106 62364TIP3 H297156 5.770 3.541 10.028 0.2367 -0.3646 0.9269 62365TIP3 OH297157 5.525 11.086 8.175 -0.3751 -0.6180 -0.4314 62365TIP3 H197158 5.455 11.092 8.239 -0.3056 -0.2882 -0.3868 62365TIP3 H297159 5.485 11.114 8.093 -0.1415 0.1302 -0.2901 62366TIP3 OH297160 7.527 6.971 13.798 -0.1011 0.1253 -0.4034 62366TIP3 H197161 7.533 6.907 13.868 -0.2631 1.1488 0.5763 62366TIP3 H297162 7.434 6.991 13.791 0.1609 2.6890 1.6512 62367TIP3 OH297163 5.382 0.322 9.777 0.7800 0.2394 0.1311 62367TIP3 H197164 5.343 0.383 9.715 -0.7630 -1.5282 -0.7295 62367TIP3 H297165 5.459 0.287 9.732 -0.1897 -0.8453 -0.7446 62368TIP3 OH297166 2.527 9.353 9.967 -0.0107 -0.0296 0.0475 62368TIP3 H197167 2.562 9.300 10.038 0.7313 0.9814 0.4511 62368TIP3 H297168 2.604 9.388 9.922 -0.4790 0.6107 -0.2762 62369TIP3 OH297169 4.399 10.970 11.519 -0.1130 -0.2103 0.0232 62369TIP3 H197170 4.422 11.057 11.551 -2.0732 0.8217 -1.1709 62369TIP3 H297171 4.483 10.927 11.504 0.8898 0.6415 2.6873 62370TIP3 OH297172 3.768 1.724 8.372 -0.5114 -0.3550 -0.0341 62370TIP3 H197173 3.697 1.777 8.408 -0.1327 -0.4582 0.9077 62370TIP3 H297174 3.829 1.787 8.335 -0.7804 -0.2265 -0.2573 62371TIP3 OH297175 0.366 3.459 8.427 -0.4245 0.7614 -0.1659 62371TIP3 H197176 0.446 3.470 8.376 0.3562 0.2306 0.8988 62371TIP3 H297177 0.334 3.548 8.443 -0.8964 0.9271 -1.8613 62372TIP3 OH297178 2.502 2.869 12.404 -0.7511 -0.1945 0.1304 62372TIP3 H197179 2.426 2.877 12.345 -1.3248 0.1594 0.8892 62372TIP3 H297180 2.577 2.860 12.346 -1.1467 1.4877 -0.7044 62373TIP3 OH297181 1.903 6.195 9.534 -0.3827 -0.0074 0.5521 62373TIP3 H197182 1.920 6.127 9.469 0.6013 2.0082 -1.4306 62373TIP3 H297183 1.989 6.220 9.567 -0.8254 -0.5871 2.2887 62374TIP3 OH297184 8.024 2.079 10.244 -0.3575 -0.7201 0.5268 62374TIP3 H197185 8.034 2.086 10.339 1.5611 -0.3006 0.3494 62374TIP3 H297186 7.993 2.165 10.217 0.6147 -0.3147 0.6448 62375TIP3 OH297187 7.971 4.934 12.277 -0.0751 0.3518 -0.1891 62375TIP3 H197188 7.900 4.884 12.317 0.1633 0.6888 0.6939 62375TIP3 H297189 8.047 4.876 12.284 -0.0441 0.3917 -0.1982 62376TIP3 OH297190 7.936 9.227 14.707 0.4579 -0.4138 0.6800 62376TIP3 H197191 7.875 9.281 14.656 -0.9712 -1.8022 0.8672 62376TIP3 H297192 8.022 9.260 14.682 -0.2820 0.4012 -0.9752 62377TIP3 OH297193 8.543 3.681 12.134 -0.4949 0.2906 0.0689 62377TIP3 H197194 8.532 3.720 12.221 0.4569 -0.7161 0.6719 62377TIP3 H297195 8.481 3.609 12.132 -0.4912 0.2927 -0.0646 62378TIP3 OH297196 4.315 2.296 7.911 0.0269 -0.2091 -0.2937 62378TIP3 H197197 4.274 2.260 7.833 1.5083 -1.5874 -0.4845 62378TIP3 H297198 4.317 2.223 7.973 -2.5377 1.2277 1.7043 62379TIP3 OH297199 3.047 10.140 14.873 -0.4087 0.3763 -0.3731 62379TIP3 H197200 3.006 10.140 14.959 0.4252 -1.2196 0.0755 62379TIP3 H297201 3.132 10.181 14.887 -0.4094 0.4236 -0.5056 62380TIP3 OH297202 9.158 8.441 9.654 -0.2303 -0.1354 0.0475 62380TIP3 H197203 9.100 8.482 9.590 -0.4073 0.0590 0.3277 62380TIP3 H297204 9.098 8.399 9.716 -0.0641 -0.2007 0.1629 62381TIP3 OH297205 4.879 3.948 14.425 0.5340 -0.1655 -0.7215 62381TIP3 H197206 4.968 3.917 14.440 0.6567 -0.9646 -2.7113 62381TIP3 H297207 4.889 4.043 14.418 1.2383 -0.2396 -0.8741 62382TIP3 OH297208 8.223 5.677 8.925 0.0761 0.3907 -0.0306 62382TIP3 H197209 8.133 5.687 8.893 -0.3267 -0.8176 0.6747 62382TIP3 H297210 8.248 5.765 8.952 -1.7847 0.3626 2.0707 62383TIP3 OH297211 0.754 8.962 13.400 0.0302 0.3932 0.0255 62383TIP3 H197212 0.770 8.991 13.490 -1.1395 -0.2507 0.4646 62383TIP3 H297213 0.681 8.901 13.407 1.1240 -1.1349 -1.1213 62384TIP3 OH297214 6.727 5.267 12.120 0.1043 -0.2539 -0.0417 62384TIP3 H197215 6.656 5.322 12.152 0.4714 0.9947 -1.2677 62384TIP3 H297216 6.686 5.182 12.102 -1.0117 0.3482 -0.4388 62385TIP3 OH297217 5.888 8.993 13.289 -0.1751 0.1389 -0.0581 62385TIP3 H197218 5.909 9.054 13.360 -1.3438 -0.1779 0.5975 62385TIP3 H297219 5.811 9.032 13.248 0.1992 0.0577 -0.8476 62386TIP3 OH297220 2.912 8.993 9.150 0.5249 0.6283 -0.2097 62386TIP3 H197221 2.894 8.919 9.208 -2.7993 0.1719 -1.6258 62386TIP3 H297222 2.957 8.955 9.075 1.3622 0.5621 0.3153 62387TIP3 OH297223 9.931 0.704 15.482 0.3266 -0.1898 0.3043 62387TIP3 H197224 9.887 0.653 15.550 -0.2302 -0.1940 -0.0538 62387TIP3 H297225 9.869 0.775 15.462 -0.6053 -1.5425 -1.8921 62388TIP3 OH297226 4.036 3.244 10.937 0.0742 -0.0495 -0.1768 62388TIP3 H197227 3.994 3.299 10.870 -1.4554 -0.7154 0.1990 62388TIP3 H297228 4.013 3.286 11.020 -1.0026 -1.1530 0.1080 62389TIP3 OH297229 11.551 9.959 11.095 0.0630 0.1030 -0.0821 62389TIP3 H197230 11.551 10.052 11.072 0.8514 0.4318 1.1623 62389TIP3 H297231 11.464 9.943 11.133 -1.0354 -0.3098 -2.5641 62390TIP3 OH297232 0.412 4.636 8.125 0.5997 0.2425 -0.3923 62390TIP3 H197233 0.481 4.578 8.158 -0.5405 -0.6304 0.5803 62390TIP3 H297234 0.338 4.577 8.109 -0.2346 1.2879 -0.4520 62391TIP3 OH297235 10.533 4.069 8.822 -0.6202 -0.7748 -0.3395 62391TIP3 H197236 10.628 4.055 8.822 -0.3812 0.7292 -0.5100 62391TIP3 H297237 10.506 4.054 8.913 -0.1931 -0.9771 -0.2443 62392TIP3 OH297238 4.516 7.604 13.461 -0.4009 -0.4512 0.1482 62392TIP3 H197239 4.489 7.689 13.495 -0.1297 -0.2499 -0.1394 62392TIP3 H297240 4.579 7.624 13.392 -0.6125 -0.8683 -0.1740 62393TIP3 OH297241 3.645 9.278 8.269 0.7796 -0.1423 -0.0133 62393TIP3 H197242 3.592 9.294 8.191 0.4555 -2.5183 -0.3523 62393TIP3 H297243 3.709 9.212 8.242 3.0391 1.5605 0.7946 62394TIP3 OH297244 2.274 8.172 14.063 0.2870 0.7565 0.4730 62394TIP3 H197245 2.333 8.242 14.092 -0.5276 1.2318 1.0208 62394TIP3 H297246 2.221 8.152 14.140 1.0950 -1.1066 0.5808 62395TIP3 OH297247 8.059 7.447 10.932 -0.1753 -0.2846 0.4598 62395TIP3 H197248 8.099 7.532 10.916 -0.0165 -0.7524 -1.9749 62395TIP3 H297249 8.130 7.392 10.964 0.1515 0.0252 0.2733 62396TIP3 OH297250 9.326 10.089 11.803 -0.4262 -0.2230 0.1131 62396TIP3 H197251 9.395 10.085 11.736 -0.2733 1.0636 0.1731 62396TIP3 H297252 9.336 10.008 11.852 1.5634 0.2843 0.6239 62397TIP3 OH297253 3.439 3.955 9.852 0.4356 -0.3311 0.3297 62397TIP3 H197254 3.432 3.901 9.773 -2.5682 -1.6384 1.3381 62397TIP3 H297255 3.470 4.040 9.819 -2.5857 -0.1647 -2.7040 62398TIP3 OH297256 6.469 1.472 9.670 -0.3264 -0.1361 -0.1479 62398TIP3 H197257 6.509 1.535 9.611 0.0082 0.7299 0.9804 62398TIP3 H297258 6.537 1.406 9.686 0.2685 0.6878 0.8138 62399TIP3 OH297259 9.031 7.118 11.851 -0.3907 -0.4977 0.4416 62399TIP3 H197260 9.055 7.025 11.848 0.5930 -0.2616 0.3688 62399TIP3 H297261 9.078 7.152 11.927 -1.0119 -0.1255 0.6642 62400TIP3 OH297262 9.865 2.459 9.812 -0.2307 -0.7276 0.5601 62400TIP3 H197263 9.939 2.516 9.798 -0.2644 -1.0204 -0.9059 62400TIP3 H297264 9.790 2.507 9.778 -0.7689 -0.3819 2.1329 62401TIP3 OH297265 4.566 2.585 12.875 0.4064 -0.1018 -0.6954 62401TIP3 H197266 4.603 2.631 12.800 -0.1375 -0.6499 -1.3158 62401TIP3 H297267 4.472 2.595 12.865 0.2783 -1.2056 -0.7690 62402TIP3 OH297268 5.188 6.982 14.434 -0.0642 0.5360 -0.1868 62402TIP3 H197269 5.277 7.010 14.455 -1.1055 3.1443 1.2638 62402TIP3 H297270 5.156 7.048 14.372 -1.5659 0.6994 0.7140 62403TIP3 OH297271 7.773 4.444 10.568 -0.2780 -0.1262 -0.0688 62403TIP3 H197272 7.806 4.527 10.535 -1.7491 0.5720 0.1161 62403TIP3 H297273 7.694 4.427 10.515 0.0220 -1.4350 -0.1392 62404TIP3 OH297274 1.083 9.289 9.594 -0.0876 -0.3158 0.7093 62404TIP3 H197275 1.160 9.250 9.635 -0.8712 -0.7692 1.7860 62404TIP3 H297276 1.114 9.374 9.561 1.1016 -0.9091 0.2415 62405TIP3 OH297277 9.568 0.756 12.108 0.3605 0.0305 -0.0906 62405TIP3 H197278 9.510 0.811 12.160 -1.8781 -1.1592 -1.2170 62405TIP3 H297279 9.625 0.818 12.062 -1.1307 1.3494 -0.2374 62406TIP3 OH297280 1.846 2.798 7.963 -0.0105 -0.7827 -0.0709 62406TIP3 H197281 1.926 2.804 8.015 0.0033 -0.1870 -0.1634 62406TIP3 H297282 1.856 2.715 7.915 0.0042 -1.3099 0.8105 62407TIP3 OH297283 4.466 9.557 13.775 0.4358 0.1131 0.0765 62407TIP3 H197284 4.532 9.558 13.706 -1.3557 -0.4801 -1.7727 62407TIP3 H297285 4.446 9.465 13.788 -0.8613 0.3125 -0.3154 62408TIP3 OH297286 5.016 5.307 14.350 0.4840 0.1945 0.0553 62408TIP3 H197287 4.992 5.268 14.434 1.5998 0.1980 0.3894 62408TIP3 H297288 4.996 5.400 14.360 0.7681 0.2233 0.3819 62409TIP3 OH297289 1.158 6.742 13.286 -0.3622 -0.0212 -0.3262 62409TIP3 H197290 1.239 6.775 13.248 -0.5552 0.3526 -0.4268 62409TIP3 H297291 1.186 6.683 13.355 -0.0072 -0.2138 -0.6325 62410TIP3 OH297292 5.816 8.724 13.807 -0.5104 0.6927 -0.2244 62410TIP3 H197293 5.763 8.655 13.766 -0.7593 -1.3223 3.1443 62410TIP3 H297294 5.907 8.699 13.786 -0.6599 1.5231 -2.0833 62411TIP3 OH297295 6.604 10.832 9.433 0.3414 -0.1960 0.5514 62411TIP3 H197296 6.521 10.845 9.479 0.4032 0.3692 0.5106 62411TIP3 H297297 6.659 10.786 9.496 0.3457 0.3657 0.9654 62412TIP3 OH297298 6.306 1.255 8.830 0.3239 -0.6540 0.1070 62412TIP3 H197299 6.339 1.179 8.782 0.7690 0.1302 -0.8589 62412TIP3 H297300 6.320 1.329 8.771 0.7214 0.3265 1.3799 62413TIP3 OH297301 6.733 3.122 9.509 -0.3843 0.1440 0.1637 62413TIP3 H197302 6.754 3.182 9.581 1.1601 0.0035 -0.1374 62413TIP3 H297303 6.805 3.133 9.447 0.1201 -2.2105 0.2239 62414TIP3 OH297304 2.683 6.515 15.572 0.2195 0.2805 -0.1045 62414TIP3 H197305 2.697 6.424 15.545 0.8511 -0.1076 1.4535 62414TIP3 H297306 2.720 6.521 15.660 -1.4772 1.5738 0.5760 62415TIP3 OH297307 2.828 10.638 13.447 0.0765 -0.6617 0.3278 62415TIP3 H197308 2.910 10.629 13.494 0.4622 0.0717 -0.1812 62415TIP3 H297309 2.804 10.548 13.423 -0.0633 -1.0326 1.7720 62416TIP3 OH297310 4.736 5.559 14.148 0.0617 0.8052 0.0438 62416TIP3 H197311 4.789 5.635 14.171 1.0224 0.1836 -0.0680 62416TIP3 H297312 4.796 5.501 14.101 0.3409 -1.5524 3.0068 62417TIP3 OH297313 6.564 0.908 11.530 -0.2866 -0.3856 -0.8027 62417TIP3 H197314 6.559 0.976 11.598 -0.5662 0.7652 -1.9378 62417TIP3 H297315 6.490 0.851 11.547 -2.9887 2.2852 -2.5787 62418TIP3 OH297316 3.660 0.410 13.045 -0.0213 0.0415 -0.3251 62418TIP3 H197317 3.571 0.395 13.075 -0.5132 1.1494 -1.1973 62418TIP3 H297318 3.653 0.417 12.950 0.5686 2.7239 -0.2441 62419TIP3 OH297319 6.484 3.672 13.262 0.0422 -0.0712 0.5708 62419TIP3 H197320 6.549 3.603 13.249 -0.8216 -0.6314 -1.1523 62419TIP3 H297321 6.401 3.624 13.272 -0.5143 0.6746 -0.2596 62420TIP3 OH297322 5.662 5.022 12.802 -0.0125 0.7628 -0.3319 62420TIP3 H197323 5.740 5.017 12.858 0.1579 2.9166 -0.2929 62420TIP3 H297324 5.659 4.937 12.758 1.1626 -0.1425 1.2055 62421TIP3 OH297325 10.731 2.609 12.843 -0.2706 0.2677 -0.0370 62421TIP3 H197326 10.714 2.641 12.931 0.2107 0.4865 -0.0212 62421TIP3 H297327 10.650 2.565 12.817 -0.4443 0.2875 0.4738 62422TIP3 OH297328 11.246 2.645 13.017 -0.4694 0.1783 -0.1673 62422TIP3 H197329 11.288 2.691 12.944 1.0718 -1.4779 -0.4150 62422TIP3 H297330 11.307 2.655 13.090 -0.9990 0.0957 0.2909 62423TIP3 OH297331 1.449 7.570 9.240 -0.3728 0.7499 -0.2469 62423TIP3 H197332 1.470 7.607 9.154 -1.5562 0.4633 -0.6714 62423TIP3 H297333 1.523 7.513 9.260 0.3087 1.4546 -0.6883 62424TIP3 OH297334 4.020 6.668 14.142 -0.3527 -0.1121 0.3037 62424TIP3 H197335 4.037 6.595 14.202 0.9495 0.0302 0.1368 62424TIP3 H297336 4.064 6.643 14.061 -1.4274 0.0621 -0.3565 62425TIP3 OH297337 1.732 6.391 14.629 0.0005 -0.2134 0.5113 62425TIP3 H197338 1.707 6.299 14.624 0.5679 -0.3040 -2.5381 62425TIP3 H297339 1.696 6.422 14.713 -2.9914 -2.3778 0.1659 62426TIP3 OH297340 0.910 10.126 13.780 -0.0327 0.1814 0.1956 62426TIP3 H197341 0.823 10.118 13.742 -0.4923 1.1710 1.0011 62426TIP3 H297342 0.913 10.058 13.848 -0.5088 0.7259 0.7669 62427TIP3 OH297343 3.557 2.378 15.080 -0.4465 0.2234 0.0734 62427TIP3 H197344 3.507 2.319 15.137 -0.8784 -0.2505 -0.7802 62427TIP3 H297345 3.563 2.460 15.130 0.3294 -0.5850 1.3579 62428TIP3 OH297346 4.470 10.278 12.384 0.1539 0.8041 -0.2723 62428TIP3 H197347 4.551 10.320 12.413 0.4889 -0.0453 0.0551 62428TIP3 H297348 4.428 10.342 12.328 2.0249 0.5112 -2.1010 62429TIP3 OH297349 5.979 4.340 14.551 0.2357 0.2414 -0.1612 62429TIP3 H197350 5.939 4.287 14.620 -1.1637 0.9559 -0.3913 62429TIP3 H297351 5.961 4.291 14.470 1.2532 -0.2377 -0.1103 62430TIP3 OH297352 4.405 3.873 14.673 -0.6775 0.1754 -0.0872 62430TIP3 H197353 4.364 3.949 14.713 0.7151 0.6810 0.4574 62430TIP3 H297354 4.484 3.908 14.631 -1.0567 -0.6656 -1.5693 62431TIP3 OH297355 7.149 2.368 13.736 -0.0130 -0.3337 -0.1356 62431TIP3 H197356 7.153 2.412 13.651 -0.8546 -2.0961 -1.1443 62431TIP3 H297357 7.071 2.314 13.731 -1.2310 1.0187 2.5693 62432TIP3 OH297358 0.927 9.921 13.524 0.4762 0.3935 0.1053 62432TIP3 H197359 0.956 9.980 13.455 1.0340 -0.5294 -0.4543 62432TIP3 H297360 0.863 9.973 13.574 -1.0887 0.5881 -1.9824 62433TIP3 OH297361 2.878 1.014 14.537 0.3749 0.5271 -0.6117 62433TIP3 H197362 2.969 1.043 14.547 0.3799 -0.1627 2.0207 62433TIP3 H297363 2.875 0.929 14.579 -1.2337 -0.0902 -1.8694 62434TIP3 OH297364 1.042 4.104 11.402 0.2454 0.5315 -0.5580 62434TIP3 H197365 1.061 4.198 11.409 1.0499 0.3377 0.0940 62434TIP3 H297366 1.128 4.064 11.388 -0.2371 -0.0061 -2.1323 62435TIP3 OH297367 2.412 4.466 14.799 -0.0665 0.4438 -0.5787 62435TIP3 H197368 2.360 4.502 14.871 1.1557 0.4967 0.3117 62435TIP3 H297369 2.429 4.376 14.825 1.3221 0.7823 -0.2345 62436TIP3 OH297370 2.006 4.332 10.131 -0.2919 -0.0574 -0.1355 62436TIP3 H197371 1.929 4.276 10.144 -2.2036 2.7245 1.6729 62436TIP3 H297372 2.069 4.301 10.197 -1.1327 -0.3335 0.5511 62437TIP3 OH297373 10.043 8.607 14.746 0.0133 -0.4229 0.1434 62437TIP3 H197374 9.984 8.650 14.809 -0.3794 -0.5639 -0.1252 62437TIP3 H297375 10.113 8.571 14.800 1.0626 1.6369 0.2887 62438TIP3 OH297376 7.316 10.266 11.721 0.1869 0.3829 0.5173 62438TIP3 H197377 7.307 10.175 11.750 -1.2799 0.2970 -0.1130 62438TIP3 H297378 7.408 10.273 11.695 0.1645 -1.1572 -0.1364 62439TIP3 OH297379 10.749 1.780 7.886 0.2126 0.0525 -0.1881 62439TIP3 H197380 10.666 1.737 7.903 0.1639 0.0723 -0.3722 62439TIP3 H297381 10.754 1.787 7.790 -0.1059 1.0969 -0.1407 62440TIP3 OH297382 1.421 7.779 11.760 -0.0014 0.2482 0.1605 62440TIP3 H197383 1.498 7.722 11.753 -0.1850 0.1186 -0.9671 62440TIP3 H297384 1.457 7.865 11.781 0.2870 -0.2294 1.8085 62441TIP3 OH297385 0.114 5.853 12.694 0.7764 -0.2965 0.2521 62441TIP3 H197386 0.040 5.825 12.641 1.5529 -1.0140 -0.4964 62441TIP3 H297387 0.084 5.933 12.737 -0.3903 -0.5215 -0.1006 62442TIP3 OH297388 11.270 3.812 10.547 -0.1813 -0.0257 -0.0666 62442TIP3 H197389 11.259 3.906 10.544 0.9354 0.1534 0.5866 62442TIP3 H297390 11.291 3.787 10.457 0.8577 0.5520 0.0005 62443TIP3 OH297391 8.528 5.273 14.182 -0.5748 -0.1348 0.1140 62443TIP3 H197392 8.487 5.341 14.235 -0.4542 -0.0209 0.0636 62443TIP3 H297393 8.605 5.246 14.232 -0.9367 -0.6365 0.3994 62444TIP3 OH297394 3.048 10.170 12.762 -0.1210 -0.3624 0.3401 62444TIP3 H197395 3.098 10.106 12.713 0.2434 0.7662 -0.8308 62444TIP3 H297396 3.019 10.233 12.696 1.6600 2.0556 1.6967 62445TIP3 OH297397 9.402 5.510 12.576 -0.0514 -0.9559 -0.6427 62445TIP3 H197398 9.384 5.604 12.575 0.5451 -0.7808 1.2143 62445TIP3 H297399 9.497 5.505 12.566 -0.0058 -1.3115 -0.0619 62446TIP3 OH297400 1.421 7.655 10.876 -0.3898 -0.2855 0.2142 62446TIP3 H197401 1.343 7.666 10.822 -0.8918 2.6201 1.3357 62446TIP3 H297402 1.424 7.560 10.894 -1.9435 -0.8982 -2.2342 62447TIP3 OH297403 6.796 10.458 12.993 -0.0637 0.2494 -0.4338 62447TIP3 H197404 6.763 10.522 13.057 -0.1230 -0.1055 -0.1037 62447TIP3 H297405 6.883 10.434 13.025 0.0936 0.4089 -0.7365 62448TIP3 OH297406 10.317 7.165 14.214 0.0811 0.0806 0.3483 62448TIP3 H197407 10.264 7.184 14.291 0.1780 -3.0477 1.3663 62448TIP3 H297408 10.406 7.158 14.247 0.2389 -0.5121 -0.1639 62449TIP3 OH297409 1.549 1.273 10.527 0.1801 -0.0416 -0.3808 62449TIP3 H197410 1.577 1.339 10.591 -2.5299 -1.8355 3.0079 62449TIP3 H297411 1.604 1.197 10.545 -0.7520 -0.6356 0.0188 62450TIP3 OH297412 2.750 0.896 11.221 0.2637 -0.4416 -0.4663 62450TIP3 H197413 2.695 0.918 11.146 -0.2532 -1.2922 -0.3480 62450TIP3 H297414 2.824 0.957 11.216 0.9224 -1.3274 -2.4159 62451TIP3 OH297415 2.503 10.910 8.550 0.1199 0.0972 -0.0266 62451TIP3 H197416 2.452 10.861 8.486 -1.3834 1.0672 0.3898 62451TIP3 H297417 2.559 10.844 8.590 -1.2866 -1.1659 -0.0351 62452TIP3 OH297418 11.476 7.827 11.202 0.2820 -0.2175 -0.6779 62452TIP3 H197419 11.533 7.902 11.187 -0.7486 0.8596 0.5802 62452TIP3 H297420 11.520 7.775 11.269 -0.4311 0.9337 0.7475 62453TIP3 OH297421 10.633 5.454 12.438 -0.3117 -0.1030 0.1315 62453TIP3 H197422 10.639 5.456 12.533 -0.8214 -0.7449 0.1886 62453TIP3 H297423 10.540 5.441 12.420 -0.5008 1.8511 -0.5087 62454TIP3 OH297424 9.697 11.168 12.789 -0.3817 0.3292 -0.1883 62454TIP3 H197425 9.754 11.241 12.768 -0.3400 0.2667 -0.2976 62454TIP3 H297426 9.756 11.098 12.818 -0.2538 -0.2430 -1.7194 62455TIP3 OH297427 9.784 2.549 11.007 -0.2194 0.1784 0.0953 62455TIP3 H197428 9.736 2.474 10.971 1.4586 0.1869 -2.4153 62455TIP3 H297429 9.863 2.511 11.044 -0.3786 0.5212 0.8038 62456TIP3 OH297430 6.482 5.688 12.166 -0.0013 -1.0184 0.2806 62456TIP3 H197431 6.458 5.603 12.202 0.4400 -1.1886 0.1808 62456TIP3 H297432 6.459 5.751 12.235 1.9710 -1.4482 1.4095 62457TIP3 OH297433 5.348 9.808 11.011 0.0566 0.6595 -0.1087 62457TIP3 H197434 5.345 9.819 11.106 0.2818 -1.2864 0.1695 62457TIP3 H297435 5.438 9.829 10.987 0.3100 0.0490 0.2878 62458TIP3 OH297436 2.907 9.785 8.829 -0.5742 -0.1016 0.0594 62458TIP3 H197437 2.922 9.797 8.923 -1.4990 -1.0027 0.3319 62458TIP3 H297438 2.907 9.874 8.794 -1.9032 0.3763 1.1856 62459TIP3 OH297439 5.378 8.603 13.352 -0.1598 -0.0054 -0.0219 62459TIP3 H197440 5.401 8.517 13.316 0.2617 0.2681 -0.4225 62459TIP3 H297441 5.463 8.646 13.368 -0.3359 -0.0795 1.2189 62460TIP3 OH297442 2.455 6.112 15.490 0.0218 0.3761 0.4961 62460TIP3 H197443 2.393 6.184 15.502 0.0772 0.7111 -1.0885 62460TIP3 H297444 2.437 6.078 15.402 0.9222 -0.6632 0.6832 62461TIP3 OH297445 8.023 8.730 8.670 0.2903 -0.3507 0.0084 62461TIP3 H197446 7.952 8.794 8.669 -0.3295 -0.9983 0.8120 62461TIP3 H297447 8.078 8.756 8.744 1.5995 0.8632 -1.3392 62462TIP3 OH297448 6.488 7.709 9.214 -0.2772 0.2612 -0.1360 62462TIP3 H197449 6.517 7.736 9.302 1.3027 -0.3020 -0.4441 62462TIP3 H297450 6.531 7.624 9.201 0.6185 0.9534 -1.9718 62463TIP3 OH297451 0.230 4.670 11.394 0.4916 0.4624 0.4361 62463TIP3 H197452 0.305 4.614 11.375 0.0267 -0.0192 0.0010 62463TIP3 H297453 0.267 4.744 11.443 1.0416 -0.4777 1.4771 62464TIP3 OH297454 1.655 7.549 13.147 -0.0245 0.0732 -0.3658 62464TIP3 H197455 1.603 7.518 13.222 -0.7565 -0.9895 -1.2809 62464TIP3 H297456 1.609 7.627 13.117 -1.0907 -0.8255 -1.1299 62465TIP3 OH297457 1.348 3.652 9.893 -0.0987 0.6841 -0.3316 62465TIP3 H197458 1.372 3.586 9.828 -0.1673 1.1904 -0.8774 62465TIP3 H297459 1.430 3.697 9.914 -0.0239 0.3318 0.1555 62466TIP3 OH297460 9.953 9.611 12.904 -0.3960 0.4274 0.5909 62466TIP3 H197461 10.029 9.662 12.875 -0.6911 0.8389 0.5289 62466TIP3 H297462 9.879 9.671 12.893 -0.7164 0.0603 0.7385 62467TIP3 OH297463 9.774 2.672 11.289 -0.5857 -0.5700 -0.6140 62467TIP3 H197464 9.704 2.732 11.263 -0.1292 -0.0433 -0.6274 62467TIP3 H297465 9.803 2.633 11.207 0.1354 0.3084 -0.7862 62468TIP3 OH297466 0.469 2.279 14.258 0.0960 0.2405 0.1500 62468TIP3 H197467 0.484 2.292 14.164 -0.4335 -1.6728 -0.2400 62468TIP3 H297468 0.454 2.368 14.292 0.3742 0.9852 -1.5450 62469TIP3 OH297469 2.433 6.453 14.291 -0.9102 -0.2295 -0.2009 62469TIP3 H197470 2.450 6.415 14.377 0.3666 -0.1765 -0.4071 62469TIP3 H297471 2.409 6.378 14.236 -1.3734 -0.3118 0.1094 62470TIP3 OH297472 2.112 2.310 14.732 -0.2671 0.3479 -0.0348 62470TIP3 H197473 2.033 2.326 14.783 0.3867 0.3839 0.9971 62470TIP3 H297474 2.183 2.345 14.785 0.4511 0.3309 -0.9499 62471TIP3 OH297475 0.912 3.922 12.287 -0.1882 -0.1199 0.8115 62471TIP3 H197476 0.896 3.870 12.209 -0.7701 0.8598 0.2475 62471TIP3 H297477 0.979 3.984 12.261 -0.9051 0.6959 0.8386 62472TIP3 OH297478 0.072 1.329 14.420 -0.4676 0.1095 0.4425 62472TIP3 H197479 -0.006 1.300 14.373 -0.7863 0.2149 0.9022 62472TIP3 H297480 0.069 1.283 14.504 0.7151 -0.9735 -0.0842 62473TIP3 OH297481 5.392 2.631 15.245 -0.2885 0.5233 0.4506 62473TIP3 H197482 5.449 2.556 15.261 -0.2658 0.4246 -0.0738 62473TIP3 H297483 5.450 2.699 15.211 -0.7764 -0.3569 -2.4573 62474TIP3 OH297484 2.487 5.757 12.535 -0.0656 -0.4115 -0.1227 62474TIP3 H197485 2.428 5.769 12.608 0.2914 -0.2979 0.1493 62474TIP3 H297486 2.531 5.673 12.552 -0.6975 -0.8749 -0.7138 62475TIP3 OH297487 5.457 10.697 11.187 0.0382 -0.1613 -0.6788 62475TIP3 H197488 5.362 10.709 11.185 0.1735 0.9774 -1.9093 62475TIP3 H297489 5.471 10.611 11.148 -0.6756 -2.4040 3.4860 62476TIP3 OH297490 10.181 9.491 11.204 -0.2033 -0.3418 -0.9034 62476TIP3 H197491 10.104 9.511 11.257 -0.0914 -0.8693 -0.5394 62476TIP3 H297492 10.255 9.503 11.263 0.0039 0.2101 -1.2637 62477TIP3 OH297493 9.229 10.419 7.461 -0.6698 0.2449 0.2633 62477TIP3 H197494 9.201 10.403 7.551 -0.5487 -0.0499 0.2477 62477TIP3 H297495 9.240 10.514 7.457 0.4290 0.1644 0.8868 62478TIP3 OH297496 11.265 10.745 8.427 -0.3261 -0.2687 0.9683 62478TIP3 H197497 11.339 10.781 8.475 0.7512 -1.0856 -0.0138 62478TIP3 H297498 11.289 10.756 8.334 -2.1562 0.8931 0.5745 62479TIP3 OH297499 8.262 10.490 14.010 -0.2108 -0.1190 -0.3054 62479TIP3 H197500 8.246 10.574 14.054 1.3694 0.7866 -1.3417 62479TIP3 H297501 8.304 10.436 14.077 -0.2367 0.3056 0.0596 62480TIP3 OH297502 10.965 3.523 11.118 -0.3604 0.0223 -0.1049 62480TIP3 H197503 11.052 3.499 11.087 -0.4975 -1.4796 0.5834 62480TIP3 H297504 10.960 3.617 11.104 1.1007 0.0260 -0.8144 62481TIP3 OH297505 9.706 6.714 12.537 -0.4278 -0.1664 0.5765 62481TIP3 H197506 9.621 6.758 12.530 0.3757 1.1873 -1.0283 62481TIP3 H297507 9.750 6.732 12.455 0.8103 -2.2308 0.7118 62482TIP3 OH297508 9.512 9.799 8.132 -0.0560 0.3399 0.1740 62482TIP3 H197509 9.585 9.778 8.190 -0.4780 -1.7794 0.0301 62482TIP3 H297510 9.543 9.776 8.044 -0.2162 1.3446 -0.1596 62483TIP3 OH297511 11.169 9.077 11.269 0.4780 0.0536 -0.2075 62483TIP3 H197512 11.195 9.159 11.312 -0.0929 1.0571 -1.6992 62483TIP3 H297513 11.152 9.017 11.342 -0.7546 1.7725 1.0163 62484TIP3 OH297514 10.100 3.440 8.354 -0.5509 -0.1105 -0.1526 62484TIP3 H197515 10.034 3.478 8.412 0.4360 0.0721 0.9007 62484TIP3 H297516 10.154 3.515 8.327 1.3991 -0.6554 1.9219 62485TIP3 OH297517 6.401 2.191 8.945 -0.4614 0.0004 -0.1446 62485TIP3 H197518 6.315 2.169 8.908 0.7649 -2.2801 -1.8938 62485TIP3 H297519 6.383 2.210 9.037 -3.0717 1.5353 -0.8558 62486TIP3 OH297520 10.017 4.165 9.318 0.2608 -0.4487 -0.0510 62486TIP3 H197521 10.093 4.223 9.317 0.7595 -1.0633 0.5800 62486TIP3 H297522 9.995 4.151 9.226 -0.3795 1.3793 -0.2003 62487TIP3 OH297523 7.722 9.956 13.879 -0.4114 -0.7315 -0.2001 62487TIP3 H197524 7.813 9.985 13.888 -0.5907 -0.1979 -0.0815 62487TIP3 H297525 7.711 9.889 13.947 -0.9647 1.3085 1.8465 62488TIP3 OH297526 2.577 5.318 10.852 0.5652 -0.2287 0.0737 62488TIP3 H197527 2.497 5.301 10.901 -0.4587 1.2152 -0.9894 62488TIP3 H297528 2.592 5.237 10.803 -2.6230 0.6738 -2.8055 62489TIP3 OH297529 9.987 2.689 11.479 -0.4148 0.8172 -0.2539 62489TIP3 H197530 9.911 2.668 11.425 -0.8621 2.1287 -0.1598 62489TIP3 H297531 10.040 2.609 11.476 -1.5479 0.0419 -0.7093 62490TIP3 OH297532 10.700 8.583 8.069 -0.2948 -0.5199 0.3270 62490TIP3 H197533 10.605 8.581 8.067 -0.3544 0.9329 0.2573 62490TIP3 H297534 10.727 8.492 8.057 -1.6136 -0.6378 -2.2888 62491TIP3 OH297535 5.340 7.957 12.088 0.0464 0.3646 0.0961 62491TIP3 H197536 5.316 7.869 12.117 0.7198 0.1325 -0.0299 62491TIP3 H297537 5.381 7.944 12.002 -1.2112 0.9689 -0.6119 62492TIP3 OH297538 11.051 2.249 8.065 0.2195 -0.5190 -0.4206 62492TIP3 H197539 11.021 2.315 8.127 0.8087 0.7052 -1.4094 62492TIP3 H297540 10.973 2.228 8.013 0.4829 0.9296 -1.4432 62493TIP3 OH297541 5.521 9.671 9.638 0.1199 0.1088 0.0407 62493TIP3 H197542 5.488 9.694 9.551 2.2053 -1.6126 -1.3000 62493TIP3 H297543 5.613 9.650 9.624 0.7569 0.6180 2.8618 62494TIP3 OH297544 0.741 8.212 9.500 -0.0004 -0.1392 0.1640 62494TIP3 H197545 0.804 8.144 9.524 -0.8709 -0.5847 1.2344 62494TIP3 H297546 0.730 8.264 9.580 -0.7691 0.1169 -0.1049 62495TIP3 OH297547 10.677 7.167 11.026 -0.6926 0.2768 0.1375 62495TIP3 H197548 10.670 7.072 11.019 2.2354 -0.0814 0.7063 62495TIP3 H297549 10.688 7.184 11.120 -0.1294 1.0529 -0.0534 62496TIP3 OH297550 10.010 0.463 10.421 -0.2854 0.2518 -0.4489 62496TIP3 H197551 10.095 0.480 10.380 0.1818 0.3639 0.5388 62496TIP3 H297552 10.003 0.368 10.421 0.3266 0.1874 0.3807 62497TIP3 OH297553 3.650 2.938 11.683 -0.1757 -0.5993 -0.2492 62497TIP3 H197554 3.651 3.029 11.653 -0.5643 -0.8124 -0.9522 62497TIP3 H297555 3.735 2.926 11.725 -0.3177 0.2293 0.3006 62498TIP3 OH297556 9.255 1.982 11.824 0.0868 -0.2535 -0.2172 62498TIP3 H197557 9.342 2.013 11.850 0.0923 -0.3919 -0.0649 62498TIP3 H297558 9.198 2.058 11.837 0.2690 -0.0139 -0.7917 62499TIP3 OH297559 10.802 10.420 11.573 0.6229 -0.0746 0.6687 62499TIP3 H197560 10.843 10.427 11.659 -0.1667 0.1422 1.0349 62499TIP3 H297561 10.774 10.509 11.551 -1.3160 -0.4746 1.2847 62500TIP3 OH297562 9.704 8.058 8.404 -0.3647 -0.0939 0.1173 62500TIP3 H197563 9.734 7.989 8.345 1.0403 0.6113 -0.0361 62500TIP3 H297564 9.691 8.014 8.488 0.9728 -0.4700 0.1450 62501TIP3 OH297565 5.520 2.425 14.370 0.2136 0.2652 -0.1398 62501TIP3 H197566 5.447 2.478 14.340 0.1122 0.2502 0.0736 62501TIP3 H297567 5.591 2.443 14.309 -0.0464 0.0911 -0.4917 62502TIP3 OH297568 2.920 10.417 15.261 0.0028 -1.5355 -0.4880 62502TIP3 H197569 2.831 10.429 15.294 0.6604 -1.4366 1.3465 62502TIP3 H297570 2.945 10.503 15.228 1.0281 -0.2524 3.2511 62503TIP3 OH297571 5.716 8.475 11.635 0.4411 -0.1370 0.2417 62503TIP3 H197572 5.655 8.539 11.597 1.2876 -0.3501 -1.6056 62503TIP3 H297573 5.796 8.525 11.651 0.0120 0.0175 2.1574 62504TIP3 OH297574 1.597 2.717 11.760 -0.2623 -0.1167 0.0990 62504TIP3 H197575 1.598 2.644 11.698 0.5363 0.3642 -0.4756 62504TIP3 H297576 1.513 2.709 11.805 -0.0015 -1.6399 0.3635 62505TIP3 OH297577 4.642 7.108 8.226 -0.2384 -0.6750 -0.5591 62505TIP3 H197578 4.589 7.134 8.302 0.1730 -1.3727 -0.0181 62505TIP3 H297579 4.730 7.097 8.262 0.4080 0.9416 -1.5370 62506TIP3 OH297580 1.735 9.909 11.826 -0.2989 -0.0746 0.0212 62506TIP3 H197581 1.732 9.953 11.911 -1.7611 -0.8707 0.4116 62506TIP3 H297582 1.748 9.980 11.763 -1.3732 0.7897 0.7325 62507TIP3 OH297583 3.473 9.175 10.853 -0.1319 -0.3187 -0.9038 62507TIP3 H197584 3.493 9.097 10.904 -3.1970 -0.6290 0.0342 62507TIP3 H297585 3.392 9.153 10.807 -1.8461 2.6557 0.3739 62508TIP3 OH297586 11.108 4.845 11.657 0.3186 -0.1061 0.1998 62508TIP3 H197587 11.071 4.932 11.637 -1.7893 -1.2687 -1.4805 62508TIP3 H297588 11.186 4.839 11.603 1.0972 1.1025 1.1359 62509TIP3 OH297589 9.403 0.681 11.373 -0.2659 0.2572 -0.2605 62509TIP3 H197590 9.459 0.666 11.297 0.6137 -0.2316 0.4613 62509TIP3 H297591 9.413 0.601 11.425 0.6305 1.3312 1.2740 62510TIP3 OH297592 7.330 6.969 12.791 -0.3481 -0.5331 0.0493 62510TIP3 H197593 7.424 6.985 12.780 -0.3478 -1.8445 -2.9838 62510TIP3 H297594 7.296 7.053 12.823 1.8821 -0.2053 1.8526 62511TIP3 OH297595 5.154 10.900 8.750 -0.4074 0.3797 1.2697 62511TIP3 H197596 5.064 10.874 8.729 -0.4807 1.1248 0.6059 62511TIP3 H297597 5.146 10.950 8.831 -1.0690 3.1005 -0.3430 62512TIP3 OH297598 1.678 8.010 10.538 -0.5773 0.0249 0.0059 62512TIP3 H197599 1.680 7.951 10.463 -1.5979 -0.0823 0.0527 62512TIP3 H297600 1.589 8.003 10.572 -0.9648 2.1195 -0.4296 62513TIP3 OH297601 4.455 1.276 10.664 1.0048 0.2106 -0.4257 62513TIP3 H197602 4.453 1.330 10.585 1.2242 -0.4150 -0.8645 62513TIP3 H297603 4.406 1.197 10.641 -2.2217 1.5472 1.2397 62514TIP3 OH297604 6.531 6.775 14.333 -0.0446 -0.0547 -0.1864 62514TIP3 H197605 6.564 6.723 14.260 1.9593 2.0085 -0.8682 62514TIP3 H297606 6.458 6.824 14.297 0.8669 0.8693 -0.8293 62515TIP3 OH297607 3.709 3.784 11.558 -0.0942 -0.1279 -0.0746 62515TIP3 H197608 3.781 3.727 11.583 -0.9459 0.1977 3.5900 62515TIP3 H297609 3.630 3.732 11.574 -0.7938 1.1490 0.8164 62516TIP3 OH297610 7.441 1.072 12.142 0.0141 0.8424 1.1392 62516TIP3 H197611 7.515 1.093 12.085 -0.3170 1.4793 0.9314 62516TIP3 H297612 7.481 1.042 12.224 0.4987 -0.4708 0.4513 62517TIP3 OH297613 0.492 1.631 11.071 0.0646 0.3343 -0.0579 62517TIP3 H197614 0.492 1.649 11.165 0.8617 -0.5751 0.1377 62517TIP3 H297615 0.556 1.692 11.035 -0.9287 1.3461 -0.1743 62518TIP3 OH297616 4.865 6.246 14.179 0.2351 -0.5005 0.0156 62518TIP3 H197617 4.884 6.215 14.091 -2.2513 -0.3324 -0.6465 62518TIP3 H297618 4.804 6.181 14.215 0.5471 -0.1121 1.3189 62519TIP3 OH297619 11.487 9.094 13.408 0.1397 -0.1085 0.0850 62519TIP3 H197620 11.441 9.116 13.327 0.2379 -1.4432 -0.3611 62519TIP3 H297621 11.572 9.137 13.400 -0.3646 0.9391 0.1405 62520TIP3 OH297622 10.127 2.441 11.417 0.1741 -0.0560 -0.1811 62520TIP3 H197623 10.219 2.466 11.421 0.4259 -0.8388 -0.9613 62520TIP3 H297624 10.127 2.347 11.433 -0.4108 -0.1989 -0.9695 62521TIP3 OH297625 7.760 5.924 12.900 0.3258 0.2601 -0.1675 62521TIP3 H197626 7.747 5.992 12.966 0.6576 -0.9816 1.2437 62521TIP3 H297627 7.854 5.909 12.899 0.1196 -1.5421 1.0597 62522TIP3 OH297628 5.598 3.185 13.954 0.2151 -0.1418 0.4711 62522TIP3 H197629 5.552 3.269 13.945 1.6882 0.5659 -1.0451 62522TIP3 H297630 5.691 3.210 13.961 0.5216 -1.5770 2.1508 62523TIP3 OH297631 2.158 0.763 9.774 -0.3842 0.2525 -0.0816 62523TIP3 H197632 2.138 0.711 9.852 -0.3994 0.0169 -0.2385 62523TIP3 H297633 2.158 0.699 9.702 -1.4221 0.6188 -0.4323 62524TIP3 OH297634 5.845 8.709 10.409 -0.2204 -0.0816 -0.6814 62524TIP3 H197635 5.852 8.623 10.451 0.1914 -0.0793 -0.7390 62524TIP3 H297636 5.890 8.768 10.469 -1.3052 0.2673 -0.1868 62525TIP3 OH297637 6.750 10.953 13.285 0.1297 0.6340 -0.5767 62525TIP3 H197638 6.827 10.901 13.308 -1.0436 -0.4689 1.0955 62525TIP3 H297639 6.758 11.032 13.339 -0.7636 -0.3011 1.0100 62526TIP3 OH297640 4.500 10.439 12.726 0.7763 0.9140 -0.1403 62526TIP3 H197641 4.563 10.409 12.660 1.1514 -1.0658 1.0191 62526TIP3 H297642 4.474 10.526 12.697 -0.6759 -0.6109 -4.0333 62527TIP3 OH297643 9.560 7.684 13.446 -0.0237 0.3466 -0.8712 62527TIP3 H197644 9.587 7.597 13.418 0.9663 -0.1429 1.3460 62527TIP3 H297645 9.593 7.743 13.377 2.0475 -0.7645 -0.9110 62528TIP3 OH297646 6.500 7.606 15.383 -0.0794 0.9491 -0.2411 62528TIP3 H197647 6.476 7.604 15.475 -1.0582 1.0617 -0.4841 62528TIP3 H297648 6.550 7.525 15.370 0.2659 1.0459 0.4341 62529TIP3 OH297649 0.917 3.319 14.016 0.5317 -0.0021 -0.6496 62529TIP3 H197650 0.872 3.375 14.079 1.5068 2.3527 -1.8892 62529TIP3 H297651 0.959 3.252 14.069 -2.2424 -0.7765 0.7520 62530TIP3 OH297652 1.525 6.417 10.753 -0.1504 0.3250 -0.1884 62530TIP3 H197653 1.551 6.487 10.694 -2.9444 0.8741 -0.8960 62530TIP3 H297654 1.525 6.338 10.699 -0.5427 0.4461 -0.3735 62531TIP3 OH297655 10.687 11.497 11.000 0.1608 0.1122 -0.1757 62531TIP3 H197656 10.662 11.404 11.000 2.3734 -0.5508 -0.1041 62531TIP3 H297657 10.613 11.542 10.960 -1.6066 -1.4712 1.1325 62532TIP3 OH297658 11.260 5.634 7.902 0.4502 0.5075 -0.4272 62532TIP3 H197659 11.203 5.682 7.963 0.2349 0.5393 -0.6529 62532TIP3 H297660 11.252 5.682 7.819 1.5628 1.0933 -0.2172 62533TIP3 OH297661 7.391 8.097 12.638 0.0693 0.1741 0.0874 62533TIP3 H197662 7.302 8.061 12.645 -1.0611 2.0865 -2.7103 62533TIP3 H297663 7.442 8.028 12.596 -0.8143 0.0460 -0.8042 62534TIP3 OH297664 8.117 9.395 12.989 -0.4417 0.2630 -0.3746 62534TIP3 H197665 8.144 9.305 13.007 1.7938 0.5030 -2.0885 62534TIP3 H297666 8.022 9.391 12.980 -0.3822 -1.9149 -0.3927 62535TIP3 OH297667 1.587 3.401 10.544 -0.2625 0.4799 -0.2057 62535TIP3 H197668 1.524 3.435 10.480 -0.2981 -0.0069 -0.4379 62535TIP3 H297669 1.647 3.346 10.492 1.2047 2.0242 -0.2213 62536TIP3 OH297670 2.018 7.298 10.146 0.6836 0.7998 -0.3101 62536TIP3 H197671 2.024 7.390 10.170 -3.6166 0.8373 1.4581 62536TIP3 H297672 2.029 7.251 10.229 -1.9038 0.1361 -0.2627 62537TIP3 OH297673 6.227 1.754 12.091 0.0972 -0.0211 -0.5464 62537TIP3 H197674 6.159 1.687 12.090 -0.2837 0.3619 -1.0891 62537TIP3 H297675 6.251 1.763 12.183 -0.2975 -0.4527 -0.3981 62538TIP3 OH297676 2.862 2.121 10.571 -0.4643 -0.0505 -0.4177 62538TIP3 H197677 2.945 2.155 10.602 0.2366 -0.8829 -1.3024 62538TIP3 H297678 2.800 2.138 10.642 0.9126 -1.3346 1.1707 62539TIP3 OH297679 4.392 4.529 11.753 -0.2599 -0.1825 -0.2952 62539TIP3 H197680 4.462 4.488 11.702 3.6952 0.0341 4.2759 62539TIP3 H297681 4.416 4.622 11.757 -0.3105 -0.2112 1.8641 62540TIP3 OH297682 0.963 1.317 14.421 0.3929 0.0168 -0.6387 62540TIP3 H197683 1.023 1.277 14.358 -0.1229 -0.1921 -1.0051 62540TIP3 H297684 0.948 1.249 14.487 -1.5185 -0.9285 -1.9522 62541TIP3 OH297685 0.458 2.196 9.549 0.1349 0.6209 -0.1165 62541TIP3 H197686 0.445 2.216 9.456 0.2413 2.6363 0.2569 62541TIP3 H297687 0.549 2.166 9.555 -0.4550 -1.4872 -0.9182 62542TIP3 OH297688 0.530 1.234 14.352 0.1797 -0.4584 -0.3755 62542TIP3 H197689 0.510 1.311 14.299 0.9977 0.2603 0.3318 62542TIP3 H297690 0.453 1.178 14.342 0.0377 -0.0527 -1.7725 62543TIP3 OH297691 9.290 9.070 9.798 0.1461 -0.1809 0.1825 62543TIP3 H197692 9.308 9.153 9.753 0.8465 0.8575 2.2624 62543TIP3 H297693 9.210 9.038 9.756 -1.1311 2.4068 0.4281 62544TIP3 OH297694 0.100 6.362 12.963 -0.1421 0.1354 -0.7312 62544TIP3 H197695 0.145 6.304 13.024 -2.2183 -2.3320 -1.3971 62544TIP3 H297696 0.010 6.329 12.960 -1.3894 3.2707 -1.3757 62545TIP3 OH297697 9.222 6.778 13.303 -0.4292 -0.2542 -0.4567 62545TIP3 H197698 9.277 6.778 13.381 -0.3774 -0.2248 -0.4926 62545TIP3 H297699 9.242 6.860 13.259 -2.3727 0.9802 0.8215 62546TIP3 OH297700 7.380 7.864 15.112 -0.6305 0.7138 -0.0834 62546TIP3 H197701 7.308 7.829 15.059 -0.9833 -1.1127 1.5100 62546TIP3 H297702 7.459 7.833 15.069 -0.9181 -0.8744 0.4606 62547TIP3 OH297703 2.241 7.036 10.670 0.2095 -0.1961 -0.3483 62547TIP3 H197704 2.167 7.096 10.665 -0.3647 -0.7990 0.6442 62547TIP3 H297705 2.250 7.001 10.581 -0.3420 0.2842 -0.5974 62548TIP3 OH297706 6.095 8.831 9.346 -0.3951 0.4103 0.0484 62548TIP3 H197707 6.088 8.736 9.354 0.5046 0.3234 -0.0922 62548TIP3 H297708 6.011 8.864 9.377 -0.0005 -0.3249 2.0755 62549TIP3 OH297709 6.236 4.322 11.460 -0.1382 -0.3356 -0.3015 62549TIP3 H197710 6.219 4.405 11.416 -0.0875 0.3365 0.8840 62549TIP3 H297711 6.176 4.259 11.418 -3.1276 1.1651 1.3646 62550TIP3 OH297712 0.777 2.379 11.266 0.1867 -0.4729 -0.5925 62550TIP3 H197713 0.720 2.349 11.196 0.1163 -0.5007 -0.5241 62550TIP3 H297714 0.718 2.423 11.328 0.5061 1.2582 -1.4747 62551TIP3 OH297715 6.220 9.260 10.593 -0.1333 0.0117 -0.1680 62551TIP3 H197716 6.130 9.228 10.603 0.2528 -1.0403 0.0623 62551TIP3 H297717 6.246 9.286 10.682 0.3696 -1.3240 0.1012 62552TIP3 OH297718 1.480 3.432 10.062 -0.3764 0.6225 0.1125 62552TIP3 H197719 1.420 3.499 10.030 -1.0113 0.1233 0.2461 62552TIP3 H297720 1.515 3.391 9.983 -0.1335 0.9740 0.0343 62553TIP3 OH297721 9.597 5.748 13.506 0.3367 0.1076 0.3274 62553TIP3 H197722 9.539 5.674 13.525 0.9172 -0.4916 -0.1948 62553TIP3 H297723 9.631 5.775 13.591 1.5471 -1.4185 0.3667 62554TIP3 OH297724 8.279 11.340 9.374 0.4569 0.4043 -0.4666 62554TIP3 H197725 8.290 11.303 9.287 1.2211 1.9774 -1.0712 62554TIP3 H297726 8.301 11.432 9.364 -1.3258 1.0488 0.9743 62555TIP3 OH297727 10.684 6.172 11.881 0.2095 0.3617 -0.4285 62555TIP3 H197728 10.697 6.123 11.800 -0.4687 0.2600 -0.4751 62555TIP3 H297729 10.669 6.262 11.853 -0.5282 0.2383 -0.4486 62556TIP3 OH297730 3.430 1.654 12.759 -0.2725 -0.8333 -0.1153 62556TIP3 H197731 3.498 1.701 12.710 0.0595 1.0218 1.9689 62556TIP3 H297732 3.479 1.596 12.818 -0.6177 -1.7759 -0.7365 62557TIP3 OH297733 0.303 8.589 11.392 0.3941 0.7071 -0.3087 62557TIP3 H197734 0.210 8.569 11.402 0.4343 1.1085 1.2310 62557TIP3 H297735 0.346 8.539 11.461 1.2300 1.1306 -0.5016 62558TIP3 OH297736 3.614 6.923 9.816 -0.4241 -0.3538 -0.1090 62558TIP3 H197737 3.568 6.999 9.853 -0.3151 0.2149 -1.0954 62558TIP3 H297738 3.557 6.849 9.835 -1.2799 0.1938 -0.4410 62559TIP3 OH297739 2.157 8.459 10.250 0.2686 -0.9417 0.0876 62559TIP3 H197740 2.131 8.523 10.184 -0.0024 0.8960 1.8569 62559TIP3 H297741 2.218 8.506 10.306 -2.4329 -1.0305 3.4170 62560TIP3 OH297742 0.170 1.012 10.501 -0.1003 0.2340 -0.1089 62560TIP3 H197743 0.126 0.928 10.490 1.4967 -0.3634 -2.4468 62560TIP3 H297744 0.135 1.046 10.584 -3.3368 -1.1318 -0.7642 62561TIP3 OH297745 8.803 2.544 10.402 0.5317 0.0281 0.1851 62561TIP3 H197746 8.839 2.486 10.469 2.5522 2.1147 1.0617 62561TIP3 H297747 8.839 2.513 10.319 0.5215 -0.7250 0.4635 62562TIP3 OH297748 9.660 4.158 9.169 -0.1688 0.0049 -0.0345 62562TIP3 H197749 9.706 4.221 9.224 -0.3612 0.8409 -0.8121 62562TIP3 H297750 9.660 4.197 9.081 1.6931 -2.0920 -1.0599 62563TIP3 OH297751 7.148 5.678 10.303 -0.3558 -1.2933 -0.1613 62563TIP3 H197752 7.079 5.743 10.292 0.9556 0.2852 0.5265 62563TIP3 H297753 7.220 5.726 10.344 1.1580 -2.8808 -0.8337 62564TIP3 OH297754 3.166 11.376 14.696 0.1742 -0.5394 -0.4515 62564TIP3 H197755 3.171 11.334 14.782 -0.4561 0.1484 -0.0721 62564TIP3 H297756 3.089 11.336 14.654 0.2666 -0.6097 -0.5556 62565TIP3 OH297757 5.896 1.294 14.364 -0.3658 -0.1225 -0.2803 62565TIP3 H197758 5.921 1.257 14.279 -0.8803 0.0373 -0.5012 62565TIP3 H297759 5.962 1.361 14.382 0.2586 -0.7592 -0.1341 62566TIP3 OH297760 10.766 8.467 9.208 -0.5554 -0.0444 -0.5367 62566TIP3 H197761 10.773 8.519 9.289 -1.2951 0.2820 -0.6751 62566TIP3 H297762 10.855 8.466 9.173 -0.3758 0.4717 -0.1161 62567TIP3 OH297763 5.413 7.015 15.882 -0.2146 -0.5555 -0.8306 62567TIP3 H197764 5.413 6.921 15.869 -1.1320 -0.7437 0.3790 62567TIP3 H297765 5.499 7.034 15.920 -0.6928 -1.2008 0.6595 62568TIP3 OH297766 6.503 7.034 10.673 0.2894 0.0769 0.0596 62568TIP3 H197767 6.493 6.942 10.695 1.8113 -0.8354 -2.5898 62568TIP3 H297768 6.588 7.059 10.711 1.2063 -0.4795 -1.5150 62569TIP3 OH297769 10.667 3.481 8.562 -0.1172 -0.0227 -0.6452 62569TIP3 H197770 10.707 3.449 8.481 -1.3816 0.2216 -1.3905 62569TIP3 H297771 10.574 3.488 8.541 -0.8958 -2.2457 1.5295 62570TIP3 OH297772 7.215 3.233 14.418 0.2668 -0.5690 0.3322 62570TIP3 H197773 7.256 3.315 14.444 -0.1562 0.1372 -1.1621 62570TIP3 H297774 7.266 3.202 14.344 0.0881 -1.3926 0.5396 62571TIP3 OH297775 1.958 4.419 8.133 0.6097 0.7757 0.2167 62571TIP3 H197776 1.976 4.386 8.045 0.7997 0.6565 0.3000 62571TIP3 H297777 1.926 4.508 8.119 2.2143 1.3735 0.1097 62572TIP3 OH297778 4.588 5.919 9.357 -0.6728 0.5701 0.0148 62572TIP3 H197779 4.665 5.886 9.403 -0.4828 0.5374 -0.3183 62572TIP3 H297780 4.624 5.981 9.293 -1.0889 2.1958 1.2852 62573TIP3 OH297781 4.695 5.348 15.628 0.4975 -0.5120 -0.0219 62573TIP3 H197782 4.658 5.267 15.663 -4.0185 0.6678 -1.4322 62573TIP3 H297783 4.681 5.413 15.697 1.9180 -0.3715 0.1723 62574TIP3 OH297784 11.067 0.855 8.242 -0.0079 0.1592 -0.2004 62574TIP3 H197785 11.114 0.773 8.255 -0.3013 -0.0757 -0.5914 62574TIP3 H297786 11.025 0.845 8.156 -1.8821 -0.1939 0.6884 62575TIP3 OH297787 4.292 8.935 9.865 -0.0518 -0.1437 -0.2884 62575TIP3 H197788 4.309 9.001 9.931 2.4574 -1.9415 1.0313 62575TIP3 H297789 4.330 8.970 9.784 -2.0073 1.5080 -0.5735 62576TIP3 OH297790 9.236 4.817 11.834 0.5044 -0.2250 0.3502 62576TIP3 H197791 9.203 4.788 11.749 2.4753 1.0625 -0.9349 62576TIP3 H297792 9.315 4.766 11.848 -0.2190 -1.0074 1.8630 62577TIP3 OH297793 4.771 9.142 12.556 -0.0470 -0.6384 -0.6225 62577TIP3 H197794 4.832 9.171 12.489 0.2669 0.0241 -0.0659 62577TIP3 H297795 4.731 9.063 12.520 -0.5710 0.2128 -1.9873 62578TIP3 OH297796 6.344 3.791 12.909 -0.1090 0.4254 0.3346 62578TIP3 H197797 6.303 3.727 12.850 0.4083 0.6249 -0.2527 62578TIP3 H297798 6.280 3.861 12.917 0.1824 0.8547 -0.7795 62579TIP3 OH297799 7.267 10.069 14.183 1.0882 0.2778 -0.1562 62579TIP3 H197800 7.248 10.157 14.214 0.2082 -0.1133 0.4444 62579TIP3 H297801 7.310 10.025 14.256 0.6440 -0.0900 -0.1101 62580TIP3 OH297802 8.761 4.526 14.435 0.5170 -0.5621 -0.1462 62580TIP3 H197803 8.821 4.540 14.508 -0.3764 -0.2446 0.5476 62580TIP3 H297804 8.815 4.538 14.357 1.5311 -1.1143 0.4522 62581TIP3 OH297805 4.213 4.455 15.084 0.7487 0.3878 0.4181 62581TIP3 H197806 4.255 4.369 15.086 -1.0348 -0.5112 0.6279 62581TIP3 H297807 4.213 4.478 14.991 -0.7382 -0.8883 0.0574 62582TIP3 OH297808 9.208 2.603 12.148 -0.1633 -0.2645 0.4652 62582TIP3 H197809 9.219 2.536 12.214 0.4431 -0.1240 0.5102 62582TIP3 H297810 9.296 2.621 12.116 -0.4168 -0.1518 -0.2031 62583TIP3 OH297811 4.715 11.372 13.205 -0.2387 -0.1589 -0.2762 62583TIP3 H197812 4.764 11.450 13.229 0.0346 -1.0283 2.3586 62583TIP3 H297813 4.633 11.380 13.253 -1.1922 -0.4354 -1.8005 62584TIP3 OH297814 3.584 8.235 9.057 0.2722 0.2830 0.4335 62584TIP3 H197815 3.490 8.234 9.075 0.3690 0.0361 0.9334 62584TIP3 H297816 3.590 8.214 8.964 -0.0756 -1.6739 0.8194 62585TIP3 OH297817 4.886 5.123 14.189 -0.1443 -0.5931 -0.0263 62585TIP3 H197818 4.947 5.170 14.245 -0.4142 0.7591 -0.8168 62585TIP3 H297819 4.800 5.141 14.228 -0.1300 -1.7839 0.5915 62586TIP3 OH297820 3.715 5.743 12.478 -0.0426 0.4039 -0.0986 62586TIP3 H197821 3.689 5.770 12.566 0.5142 0.3634 0.0800 62586TIP3 H297822 3.796 5.790 12.461 0.0730 0.0880 -0.4268 62587TIP3 OH297823 7.081 8.006 12.766 -0.1652 -0.0945 -0.0963 62587TIP3 H197824 7.094 7.999 12.672 0.9238 -1.3004 0.1070 62587TIP3 H297825 7.002 7.954 12.784 0.1525 -0.6385 -0.2475 62588TIP3 OH297826 10.939 8.059 8.729 0.1730 -0.2353 -0.3351 62588TIP3 H197827 10.976 8.102 8.652 -1.8927 0.0140 -1.2663 62588TIP3 H297828 10.974 8.108 8.803 0.6969 0.7543 -1.2140 62589TIP3 OH297829 5.423 1.056 9.372 -0.0579 0.7283 -0.3625 62589TIP3 H197830 5.509 1.040 9.410 -0.2659 0.3243 -0.0465 62589TIP3 H297831 5.379 1.114 9.435 -1.1626 -1.5823 1.1508 62590TIP3 OH297832 9.909 10.119 10.362 0.1025 0.0856 -0.1888 62590TIP3 H197833 9.815 10.128 10.378 -0.3020 -2.8835 -0.3973 62590TIP3 H297834 9.926 10.176 10.286 -1.4847 0.7301 -0.0971 62591TIP3 OH297835 11.016 3.760 13.313 0.2268 0.1883 0.2057 62591TIP3 H197836 11.091 3.751 13.253 1.6969 -0.0404 1.9670 62591TIP3 H297837 10.990 3.851 13.305 0.8046 0.3171 -0.3101 62592TIP3 OH297838 5.960 4.437 13.304 -0.2671 0.1247 -0.3921 62592TIP3 H197839 6.028 4.371 13.298 -1.0261 -0.7072 -0.1018 62592TIP3 H297840 5.941 4.460 13.213 -0.6493 -0.7713 -0.5592 62593TIP3 OH297841 3.778 4.298 10.886 -1.0137 0.6977 -0.0596 62593TIP3 H197842 3.821 4.331 10.807 2.6528 -2.5276 0.3038 62593TIP3 H297843 3.773 4.203 10.872 -1.3881 0.1632 3.0868 62594TIP3 OH297844 9.720 3.617 7.661 0.3655 -0.0627 -0.1584 62594TIP3 H197845 9.696 3.679 7.729 1.2086 -0.1389 0.2163 62594TIP3 H297846 9.765 3.546 7.707 -1.2031 -1.3238 -0.4781 62595TIP3 OH297847 7.074 2.426 12.969 -0.0661 -0.0551 -0.1529 62595TIP3 H197848 7.140 2.358 12.955 -0.2800 -0.2743 -0.1002 62595TIP3 H297849 7.024 2.396 13.045 -0.7318 -0.2893 -0.6707 62596TIP3 OH297850 3.787 7.893 8.240 -0.0078 0.1081 0.7096 62596TIP3 H197851 3.734 7.899 8.320 -0.2168 -0.0232 0.5799 62596TIP3 H297852 3.877 7.891 8.272 -0.0658 0.6170 0.9186 62597TIP3 OH297853 8.083 7.751 14.783 -0.3057 0.1764 0.0124 62597TIP3 H197854 7.990 7.726 14.781 0.1445 -1.6626 -0.4437 62597TIP3 H297855 8.097 7.785 14.871 -0.8890 -1.9405 0.9934 62598TIP3 OH297856 0.487 3.777 13.017 -0.4061 -0.5049 0.0647 62598TIP3 H197857 0.404 3.730 13.031 -1.7468 1.1976 -1.5825 62598TIP3 H297858 0.525 3.784 13.104 -2.3907 -0.7243 1.0194 62599TIP3 OH297859 2.171 7.237 8.126 0.1188 -0.3864 0.0366 62599TIP3 H197860 2.182 7.300 8.055 -3.5672 0.6055 0.1599 62599TIP3 H297861 2.157 7.154 8.082 0.7574 -0.3544 -0.2494 62600TIP3 OH297862 2.792 3.164 13.023 -0.1149 0.6420 0.5091 62600TIP3 H197863 2.764 3.174 12.932 -0.2692 -0.2909 0.4388 62600TIP3 H297864 2.742 3.230 13.071 1.2004 2.2995 -0.2931 62601TIP3 OH297865 6.158 1.463 13.613 -0.2137 1.0462 0.7427 62601TIP3 H197866 6.188 1.425 13.695 -1.7623 1.1817 1.3936 62601TIP3 H297867 6.154 1.557 13.630 0.5570 1.1974 0.1381 62602TIP3 OH297868 8.019 1.010 12.511 -0.3372 -0.4824 0.1385 62602TIP3 H197869 7.979 0.980 12.593 -0.9981 -0.0648 -0.0289 62602TIP3 H297870 8.047 1.100 12.530 1.0544 -0.9435 0.4316 62603TIP3 OH297871 8.721 3.658 10.455 -0.5191 0.8236 0.2318 62603TIP3 H197872 8.740 3.588 10.516 0.6667 0.7860 -0.1608 62603TIP3 H297873 8.654 3.622 10.397 0.9022 -0.4404 -0.6985 62604TIP3 OH297874 1.359 5.542 12.642 0.2735 0.1514 -0.0754 62604TIP3 H197875 1.416 5.588 12.703 -1.4190 0.4947 1.3141 62604TIP3 H297876 1.357 5.452 12.675 0.1958 0.0831 -0.2671 62605TIP3 OH297877 4.847 3.335 10.191 0.1099 -0.1293 -0.2871 62605TIP3 H197878 4.778 3.387 10.232 -0.9566 -2.8066 1.6386 62605TIP3 H297879 4.830 3.343 10.097 -1.6266 0.8621 0.0613 62606TIP3 OH297880 5.017 11.295 13.370 -0.0619 -0.4354 0.5204 62606TIP3 H197881 5.051 11.303 13.459 1.1049 -0.3229 0.0833 62606TIP3 H297882 5.023 11.201 13.351 2.3694 -0.1697 -0.4079 62607TIP3 OH297883 5.789 3.098 8.324 -0.0854 -0.0692 -1.2130 62607TIP3 H197884 5.762 3.103 8.416 -0.5836 0.3037 -1.3695 62607TIP3 H297885 5.884 3.109 8.325 -0.1967 0.9622 -0.8138 62608TIP3 OH297886 2.890 5.122 10.914 -1.3521 -0.2693 -0.3058 62608TIP3 H197887 2.905 5.038 10.956 -1.8327 -0.6205 -0.8257 62608TIP3 H297888 2.824 5.165 10.968 1.2756 1.2644 1.9691 62609TIP3 OH297889 6.267 7.709 14.020 -0.2605 0.1305 0.1988 62609TIP3 H197890 6.348 7.708 14.071 -1.1448 0.6504 1.6714 62609TIP3 H297891 6.241 7.617 14.015 0.3147 -0.0207 -0.1308 62610TIP3 OH297892 9.793 9.892 10.975 -0.0752 -0.5811 -0.2142 62610TIP3 H197893 9.808 9.804 11.010 1.2366 -0.4108 -0.3025 62610TIP3 H297894 9.746 9.877 10.893 -0.4941 -1.1515 0.1210 62611TIP3 OH297895 10.591 7.735 10.852 0.0692 0.3457 0.1500 62611TIP3 H197896 10.555 7.811 10.806 -0.3639 0.1274 0.1181 62611TIP3 H297897 10.551 7.659 10.808 1.1164 0.0581 -0.3552 62612TIP3 OH297898 5.249 2.518 13.022 0.0074 0.1791 -0.4134 62612TIP3 H197899 5.280 2.588 13.079 -0.3837 0.5467 -0.6428 62612TIP3 H297900 5.155 2.511 13.042 -0.4246 1.1650 -1.8577 62613TIP3 OH297901 2.018 11.307 11.161 -0.5816 0.8980 -0.5739 62613TIP3 H197902 2.005 11.222 11.202 1.5063 1.2031 0.8489 62613TIP3 H297903 2.098 11.297 11.109 -0.6787 1.8065 -0.9265 62614TIP3 OH297904 8.851 1.390 9.739 -0.1088 -0.1267 -0.0182 62614TIP3 H197905 8.897 1.474 9.733 0.8988 -0.7704 -2.6952 62614TIP3 H297906 8.788 1.392 9.667 -2.0608 -0.6157 1.5780 62615TIP3 OH297907 11.505 2.033 10.496 -0.1391 -0.2887 0.2296 62615TIP3 H197908 11.415 2.015 10.521 -0.2554 -1.1357 -0.7564 62615TIP3 H297909 11.509 2.129 10.488 -1.4446 -0.3397 -1.4538 62616TIP3 OH297910 8.800 0.637 9.473 -0.5020 0.1529 0.0367 62616TIP3 H197911 8.844 0.567 9.521 1.4036 1.0059 -0.3622 62616TIP3 H297912 8.833 0.718 9.513 -2.2919 0.8581 0.1778 62617TIP3 OH297913 8.835 0.985 13.837 0.0650 -0.5689 0.1652 62617TIP3 H197914 8.810 0.952 13.750 -0.6757 -0.2485 0.2432 62617TIP3 H297915 8.900 0.922 13.869 1.6964 0.2713 -1.3453 62618TIP3 OH297916 4.894 6.151 9.981 -0.7007 0.5810 0.2202 62618TIP3 H197917 4.937 6.070 9.952 -1.1342 -0.1367 1.5254 62618TIP3 H297918 4.806 6.124 10.008 -0.9030 1.5105 0.5351 62619TIP3 OH297919 0.327 8.410 12.764 -0.1031 0.3167 0.7288 62619TIP3 H197920 0.321 8.373 12.852 1.4805 0.7267 1.0354 62619TIP3 H297921 0.330 8.334 12.707 -1.0552 0.0451 1.0076 62620TIP3 OH297922 5.130 10.696 9.172 -0.3436 -0.2947 0.1815 62620TIP3 H197923 5.134 10.614 9.221 -1.3317 -0.2983 0.2642 62620TIP3 H297924 5.037 10.715 9.164 -0.2131 -0.1526 -1.4572 62621TIP3 OH297925 1.998 5.901 14.639 0.3364 0.1318 -0.1369 62621TIP3 H197926 2.044 5.966 14.587 -0.8588 1.5074 0.4618 62621TIP3 H297927 1.950 5.952 14.704 -2.3935 -1.1683 -0.9906 62622TIP3 OH297928 9.246 10.743 10.714 0.3786 0.3207 0.4097 62622TIP3 H197929 9.323 10.696 10.744 0.9208 0.6718 -0.4065 62622TIP3 H297930 9.175 10.679 10.720 0.6215 0.1342 1.6048 62623TIP3 OH297931 1.605 3.973 13.204 -0.1236 -0.3019 -0.2102 62623TIP3 H197932 1.616 3.890 13.159 0.0773 -0.0029 -0.7238 62623TIP3 H297933 1.684 4.023 13.182 0.2646 -0.3625 0.9435 62624TIP3 OH297934 2.763 2.892 9.904 0.1853 0.0816 0.4298 62624TIP3 H197935 2.770 2.823 9.837 -1.0413 -1.7385 2.0622 62624TIP3 H297936 2.689 2.864 9.958 -0.4481 2.7946 1.1045 62625TIP3 OH297937 6.557 6.625 14.103 -0.1888 0.5197 -0.0163 62625TIP3 H197938 6.549 6.530 14.107 -1.0749 0.6099 0.6595 62625TIP3 H297939 6.467 6.657 14.102 0.0121 1.2904 -2.4847 62626TIP3 OH297940 10.148 1.900 11.850 0.0302 0.4640 0.0401 62626TIP3 H197941 10.218 1.966 11.856 -0.1912 0.7432 -0.3693 62626TIP3 H297942 10.158 1.863 11.762 0.8197 -0.8119 0.6440 62627TIP3 OH297943 10.540 4.583 8.565 0.3713 -0.2199 0.2334 62627TIP3 H197944 10.543 4.487 8.565 0.1453 -0.2357 1.4545 62627TIP3 H297945 10.469 4.605 8.625 0.6469 0.7213 0.2323 62628TIP3 OH297946 7.023 4.220 14.311 -0.1654 -0.1057 -0.6949 62628TIP3 H197947 7.072 4.302 14.312 -1.1560 0.4968 0.8533 62628TIP3 H297948 7.037 4.185 14.222 -0.1513 1.9791 -1.5682 62629TIP3 OH297949 9.551 6.115 12.196 -0.0507 -0.9986 -0.0366 62629TIP3 H197950 9.635 6.156 12.174 0.7814 -2.2466 0.6813 62629TIP3 H297951 9.574 6.049 12.262 -1.5286 -1.7287 -0.2323 62630TIP3 OH297952 9.875 8.406 8.935 0.0567 0.6021 -0.1227 62630TIP3 H197953 9.915 8.438 8.854 0.9197 0.7202 0.3374 62630TIP3 H297954 9.899 8.313 8.938 -1.0963 0.2743 -0.6574 62631TIP3 OH297955 5.035 7.791 14.757 0.4332 -0.4367 0.0985 62631TIP3 H197956 5.130 7.779 14.763 0.4486 0.2366 1.4784 62631TIP3 H297957 4.999 7.703 14.762 0.9892 -0.7806 -1.2421 62632TIP3 OH297958 0.592 8.902 9.272 0.3463 -0.2571 0.3647 62632TIP3 H197959 0.679 8.864 9.263 0.8353 0.6817 1.0318 62632TIP3 H297960 0.587 8.969 9.204 -0.6205 -1.6272 -0.9954 62633TIP3 OH297961 1.786 6.935 7.895 -0.2638 0.5078 -0.2252 62633TIP3 H197962 1.872 6.897 7.877 -0.5495 0.6839 -2.1495 62633TIP3 H297963 1.796 6.977 7.980 1.6829 0.8651 -0.5765 62634TIP3 OH297964 3.696 10.104 9.876 -0.0874 0.2523 -1.0076 62634TIP3 H197965 3.605 10.086 9.852 -0.1534 0.3619 -0.8440 62634TIP3 H297966 3.691 10.177 9.937 0.0797 -0.0041 -0.6810 62635TIP3 OH297967 2.915 3.925 11.508 0.1088 -0.1410 -0.7742 62635TIP3 H197968 2.933 3.888 11.594 0.7703 0.2991 -0.7142 62635TIP3 H297969 2.933 4.019 11.518 -2.6144 0.4466 -0.6194 62636TIP3 OH297970 0.266 8.342 12.458 0.5382 0.1076 0.6204 62636TIP3 H197971 0.198 8.408 12.446 -1.2925 -1.6572 0.5359 62636TIP3 H297972 0.299 8.325 12.370 -0.6425 -0.6713 0.2954 62637TIP3 OH297973 8.170 4.376 15.253 0.2589 -0.4442 0.6242 62637TIP3 H197974 8.162 4.320 15.175 0.1526 0.1840 0.1789 62637TIP3 H297975 8.207 4.458 15.220 -0.0932 -0.0552 1.1822 62638TIP3 OH297976 1.566 0.113 14.129 0.4707 0.2898 -0.2448 62638TIP3 H197977 1.482 0.093 14.088 1.3454 -0.0311 -2.0009 62638TIP3 H297978 1.553 0.196 14.174 -0.9375 -0.0666 0.0390 62639TIP3 OH297979 0.565 9.626 12.167 0.1846 0.0780 -0.6319 62639TIP3 H197980 0.630 9.625 12.238 1.1331 -0.6396 -1.4832 62639TIP3 H297981 0.615 9.647 12.088 -0.8473 0.8102 -1.1115 62640TIP3 OH297982 0.420 2.876 13.811 0.1388 0.3790 0.2710 62640TIP3 H197983 0.475 2.947 13.776 -1.6502 1.7765 0.1705 62640TIP3 H297984 0.412 2.815 13.739 -0.5060 1.4347 -0.5834 62641TIP3 OH297985 8.560 2.577 14.497 -0.1353 0.4974 0.1809 62641TIP3 H197986 8.528 2.630 14.424 1.5454 -0.2115 -1.1382 62641TIP3 H297987 8.490 2.581 14.562 -2.1875 0.2689 -1.8849 62642TIP3 OH297988 0.549 11.076 13.308 -0.1517 -0.0284 -0.0262 62642TIP3 H197989 0.468 11.026 13.310 -0.5372 0.4916 3.6579 62642TIP3 H297990 0.585 11.068 13.397 1.6240 3.2358 -0.2753 62643TIP3 OH297991 7.423 6.359 13.737 -0.0295 -0.0201 -0.5042 62643TIP3 H197992 7.503 6.379 13.786 -0.0784 -0.4697 -0.2387 62643TIP3 H297993 7.387 6.281 13.780 0.4498 -1.0279 -1.8688 62644TIP3 OH297994 5.219 6.556 12.679 -0.2202 -0.1399 -0.0260 62644TIP3 H197995 5.137 6.513 12.658 -0.4866 0.6610 -0.6707 62644TIP3 H297996 5.284 6.515 12.622 -0.5494 0.5745 -0.9331 62645TIP3 OH297997 1.787 10.268 11.297 -0.2076 -0.6725 -0.2344 62645TIP3 H197998 1.861 10.213 11.269 0.4009 -0.0028 0.0326 62645TIP3 H297999 1.761 10.231 11.382 0.1799 -0.5712 -0.0688 62646TIP3 OH298000 10.823 1.083 13.472 0.1677 -0.1562 -0.2277 62646TIP3 H198001 10.745 1.129 13.440 0.5811 1.0255 0.3941 62646TIP3 H298002 10.794 0.992 13.484 -1.1937 0.3133 0.2585 62647TIP3 OH298003 2.528 1.380 11.559 -0.1598 0.1138 -0.2384 62647TIP3 H198004 2.503 1.430 11.637 -2.3531 -0.4533 -0.4993 62647TIP3 H298005 2.591 1.316 11.591 -1.5217 -0.5576 1.2712 62648TIP3 OH298006 5.349 5.187 14.515 -0.2762 -0.4141 -0.6075 62648TIP3 H198007 5.392 5.103 14.530 0.2833 -0.6963 -3.2661 62648TIP3 H298008 5.284 5.170 14.447 -1.3060 1.0060 -0.0503 62649TIP3 OH298009 2.406 4.872 10.534 -0.0065 0.2208 -0.2146 62649TIP3 H198010 2.319 4.840 10.513 -0.2819 0.8980 -0.1349 62649TIP3 H298011 2.434 4.919 10.456 0.0319 0.5324 -0.0162 62650TIP3 OH298012 6.734 7.380 12.292 -0.1456 -0.1949 -0.1210 62650TIP3 H198013 6.730 7.442 12.219 -1.1949 0.6265 0.5921 62650TIP3 H298014 6.806 7.410 12.346 -0.2600 0.0467 -0.1003 62651TIP3 OH298015 1.279 9.900 13.849 0.2464 -0.6485 0.4977 62651TIP3 H198016 1.258 9.967 13.914 -0.2211 -0.6518 0.3535 62651TIP3 H298017 1.373 9.887 13.858 0.3518 0.0629 0.4921 62652TIP3 OH298018 11.161 10.303 11.385 -0.6183 -0.2419 -0.4333 62652TIP3 H198019 11.179 10.392 11.415 -0.0987 -0.6791 0.6236 62652TIP3 H298020 11.240 10.254 11.408 -0.8937 -0.9667 -1.0234 62653TIP3 OH298021 4.334 5.767 9.759 0.1256 0.1703 -0.2430 62653TIP3 H198022 4.319 5.695 9.698 0.9734 0.2653 -0.5835 62653TIP3 H298023 4.429 5.767 9.774 0.2579 1.6564 -0.8366 62654TIP3 OH298024 3.771 7.725 14.326 0.5848 -0.2928 0.3220 62654TIP3 H198025 3.786 7.632 14.345 2.2096 -0.3974 -1.2946 62654TIP3 H298026 3.836 7.771 14.380 -0.2310 -0.0623 1.1355 62655TIP3 OH298027 1.104 9.801 7.764 -0.1679 -0.0624 0.1983 62655TIP3 H198028 1.183 9.814 7.712 0.9667 0.0557 1.8614 62655TIP3 H298029 1.033 9.801 7.700 1.1131 0.3398 -1.2983 62656TIP3 OH298030 4.162 11.576 12.751 0.7938 -0.3548 -0.1765 62656TIP3 H198031 4.176 11.568 12.657 0.6622 -0.6515 -0.1731 62656TIP3 H298032 4.133 11.488 12.779 2.7526 -0.8452 0.4718 62657TIP3 OH298033 2.850 0.975 12.717 -0.0087 -0.1251 -0.0876 62657TIP3 H198034 2.864 1.028 12.639 1.1785 -1.0078 -0.5108 62657TIP3 H298035 2.762 0.939 12.706 0.3341 -0.6469 -1.2893 62658TIP3 OH298036 4.689 7.157 15.713 0.4495 0.4650 0.1121 62658TIP3 H198037 4.621 7.100 15.677 0.9565 -0.4658 0.5719 62658TIP3 H298038 4.649 7.195 15.791 0.2394 0.4137 0.0312 62659TIP3 OH298039 3.232 5.788 12.876 0.2478 0.1128 0.2712 62659TIP3 H198040 3.258 5.824 12.791 0.3075 1.0415 0.6844 62659TIP3 H298041 3.256 5.855 12.940 -4.8954 2.0935 0.5673 62660TIP3 OH298042 1.809 0.499 9.332 -0.0491 -0.6997 -0.3027 62660TIP3 H198043 1.795 0.444 9.408 -0.7652 0.0936 0.1566 62660TIP3 H298044 1.903 0.497 9.318 -0.1450 -2.9155 -0.9853 62661TIP3 OH298045 3.314 4.615 13.131 -0.7582 0.5926 0.2405 62661TIP3 H198046 3.343 4.552 13.066 -2.3194 1.2049 -1.1150 62661TIP3 H298047 3.247 4.667 13.086 -3.1686 -0.0416 2.7998 62662TIP3 OH298048 4.956 9.433 13.260 -0.2592 -0.0127 -0.3609 62662TIP3 H198049 4.928 9.354 13.306 2.1502 -0.7355 0.0390 62662TIP3 H298050 5.010 9.480 13.324 0.6715 0.4881 -1.4701 62663TIP3 OH298051 3.170 7.953 13.995 0.0908 -0.1946 -0.0284 62663TIP3 H198052 3.124 8.008 13.932 0.2880 -0.7943 -0.7066 62663TIP3 H298053 3.182 7.869 13.951 0.9727 -0.3668 0.4909 62664TIP3 OH298054 10.424 10.943 13.250 -0.2123 0.0463 0.5337 62664TIP3 H198055 10.333 10.943 13.279 -0.6156 -2.8833 -0.4347 62664TIP3 H298056 10.442 11.035 13.229 -2.3363 0.9885 2.4345 62665TIP3 OH298057 2.467 7.188 12.900 0.9772 0.7258 -0.7693 62665TIP3 H198058 2.416 7.263 12.870 -0.0445 0.1863 -0.4285 62665TIP3 H298059 2.410 7.113 12.885 1.0322 0.2699 1.0746 62666TIP3 OH298060 7.340 4.122 14.573 0.4695 0.6145 -0.1845 62666TIP3 H198061 7.265 4.080 14.530 0.7334 0.5026 -0.5353 62666TIP3 H298062 7.379 4.053 14.626 -0.9012 1.1698 1.6841 62667TIP3 OH298063 5.087 6.521 12.941 -0.2741 -0.0061 -0.3597 62667TIP3 H198064 5.136 6.488 13.016 1.7504 0.5187 -1.3958 62667TIP3 H298065 5.074 6.444 12.886 -0.4756 -0.1041 -0.1808 62668TIP3 OH298066 8.410 2.607 9.017 -0.2503 -0.3539 0.1966 62668TIP3 H198067 8.361 2.525 9.010 -1.5917 0.4999 -1.0520 62668TIP3 H298068 8.398 2.648 8.931 1.7573 0.4175 0.2394 62669TIP3 OH298069 4.998 6.375 13.649 0.2282 -0.4376 -0.0397 62669TIP3 H198070 5.007 6.281 13.667 2.4299 -0.2663 -0.0011 62669TIP3 H298071 4.942 6.379 13.572 0.3171 -1.8097 -0.2147 62670TIP3 OH298072 4.492 3.368 14.886 0.3564 0.2244 -0.2019 62670TIP3 H198073 4.513 3.294 14.942 -3.4230 0.3052 1.5618 62670TIP3 H298074 4.538 3.442 14.926 0.8732 -0.4171 0.4193 62671TIP3 OH298075 6.132 8.678 9.693 -0.1084 -0.2802 -0.4745 62671TIP3 H198076 6.052 8.720 9.662 0.8815 0.8690 -1.6120 62671TIP3 H298077 6.168 8.635 9.615 0.3079 -0.9393 0.0641 62672TIP3 OH298078 10.078 0.560 12.429 -0.7626 0.2539 0.1934 62672TIP3 H198079 10.016 0.633 12.433 1.1184 1.9891 -0.7028 62672TIP3 H298080 10.162 0.598 12.454 0.6039 -1.1848 -1.9083 62673TIP3 OH298081 3.330 4.150 14.001 0.5269 -0.1242 -0.0618 62673TIP3 H198082 3.283 4.104 14.071 -0.6943 0.8814 -0.1945 62673TIP3 H298083 3.289 4.120 13.920 -0.1315 0.9953 -0.1632 62674TIP3 OH298084 10.871 11.288 8.383 -0.0504 0.3636 0.1274 62674TIP3 H198085 10.842 11.220 8.322 -0.2425 -1.0417 1.7234 62674TIP3 H298086 10.864 11.370 8.333 1.3220 -0.8783 -2.2440 62675TIP3 OH298087 4.379 2.747 12.018 0.4880 0.4339 -0.2691 62675TIP3 H198088 4.434 2.804 12.071 -1.1167 0.6355 1.2921 62675TIP3 H298089 4.316 2.806 11.976 -0.0755 0.0121 -0.0463 62676TIP3 OH298090 4.839 2.646 14.075 0.0138 -0.1391 -0.0959 62676TIP3 H198091 4.788 2.565 14.067 0.8006 -0.5833 -0.7968 62676TIP3 H298092 4.789 2.711 14.025 -1.2386 0.1457 1.4498 62677TIP3 OH298093 6.020 1.356 8.871 0.4035 0.5227 0.9364 62677TIP3 H198094 6.115 1.348 8.871 0.4772 0.3090 -2.1741 62677TIP3 H298095 6.003 1.446 8.845 -0.2088 0.1903 0.1371 62678TIP3 OH298096 8.573 1.953 14.328 -0.1119 -0.8170 0.2335 62678TIP3 H198097 8.560 1.918 14.416 0.9296 -1.2985 0.2051 62678TIP3 H298098 8.629 2.029 14.340 -0.2118 -0.7049 0.0117 62679TIP3 OH298099 2.005 6.001 12.102 0.4223 0.3271 -0.2717 62679TIP3 H198100 2.080 5.982 12.158 -0.3013 -0.1519 0.5594 62679TIP3 H298101 2.015 5.940 12.029 0.1895 -0.6033 0.4565 62680TIP3 OH298102 1.635 3.035 9.966 0.8142 -0.4717 0.4798 62680TIP3 H198103 1.677 2.954 9.937 2.4203 0.3088 0.5353 62680TIP3 H298104 1.615 3.083 9.886 1.4604 -0.1506 0.5101 62681TIP3 OH298105 6.686 3.591 13.624 0.3654 -0.2018 0.1119 62681TIP3 H198106 6.722 3.630 13.545 0.3295 -1.1644 -0.3922 62681TIP3 H298107 6.599 3.629 13.633 0.9412 1.0611 0.5479 62682TIP3 OH298108 8.868 9.888 14.828 -0.2327 0.1980 0.2444 62682TIP3 H198109 8.920 9.965 14.850 0.6256 -0.0222 -0.9083 62682TIP3 H298110 8.787 9.924 14.790 -0.2626 0.5302 0.6217 62683TIP3 OH298111 9.675 6.991 10.035 0.4664 -0.2284 -0.7330 62683TIP3 H198112 9.703 6.945 10.114 1.0274 -1.3115 -1.5480 62683TIP3 H298113 9.583 6.966 10.024 -0.1483 1.3122 0.5202 62684TIP3 OH298114 5.540 1.383 13.401 0.0476 0.0352 0.4850 62684TIP3 H198115 5.482 1.344 13.335 0.2146 -1.0932 0.9854 62684TIP3 H298116 5.612 1.420 13.350 1.2144 -2.5889 0.0997 62685TIP3 OH298117 6.890 7.028 15.739 0.3586 -0.2518 -0.3519 62685TIP3 H198118 6.819 7.045 15.800 1.4468 1.1340 0.5924 62685TIP3 H298119 6.896 7.107 15.685 1.7523 0.0535 0.2022 62686TIP3 OH298120 7.318 8.204 13.108 -0.6258 0.3374 0.4375 62686TIP3 H198121 7.230 8.214 13.145 -0.9530 0.0458 -0.2405 62686TIP3 H298122 7.307 8.227 13.016 -0.0008 0.2297 0.3346 62687TIP3 OH298123 1.223 3.180 9.707 0.4028 0.1628 -1.0209 62687TIP3 H198124 1.156 3.124 9.745 1.5280 -0.6877 -0.2286 62687TIP3 H298125 1.217 3.262 9.757 -0.4823 0.3543 -1.4204 62688TIP3 OH298126 5.358 5.105 11.898 0.2788 -0.0216 -0.3999 62688TIP3 H198127 5.402 5.021 11.886 0.0970 0.0069 -1.3990 62688TIP3 H298128 5.428 5.169 11.905 0.4152 -0.1471 -0.6018 62689TIP3 OH298129 10.669 1.632 13.844 -0.1869 0.2730 -0.1730 62689TIP3 H198130 10.681 1.575 13.920 -0.5208 -0.4310 -0.6416 62689TIP3 H298131 10.574 1.638 13.833 -0.2093 1.7538 0.4726 62690TIP3 OH298132 1.079 5.229 10.473 0.1249 0.0943 0.6976 62690TIP3 H198133 1.065 5.220 10.567 -2.6070 -2.4130 0.2141 62690TIP3 H298134 0.995 5.261 10.439 1.1240 1.1646 -0.8943 62691TIP3 OH298135 7.430 5.308 12.099 0.2127 -0.2028 0.4664 62691TIP3 H198136 7.336 5.292 12.108 -0.1511 1.8205 0.7678 62691TIP3 H298137 7.453 5.268 12.015 -1.0130 -0.3639 0.1872 62692TIP3 OH298138 9.531 10.299 11.923 -0.1250 -0.0546 0.0773 62692TIP3 H198139 9.566 10.346 11.999 -2.0041 1.9176 -0.1746 62692TIP3 H298140 9.483 10.226 11.960 -0.7744 0.7213 0.8064 62693TIP3 OH298141 7.587 7.785 12.112 -0.2872 0.4088 0.2022 62693TIP3 H198142 7.601 7.777 12.206 -0.3474 -1.0240 0.0996 62693TIP3 H298143 7.656 7.732 12.073 -0.7803 0.3140 -0.5466 62694TIP3 OH298144 2.321 10.892 14.078 0.0928 0.1686 -0.1433 62694TIP3 H198145 2.373 10.905 14.157 -0.3019 1.6430 -0.0922 62694TIP3 H298146 2.382 10.853 14.015 0.9795 0.8569 0.2599 62695TIP3 OH298147 3.953 6.631 15.288 0.4228 0.7326 0.3294 62695TIP3 H198148 4.012 6.560 15.310 -0.7153 0.0431 1.2971 62695TIP3 H298149 3.997 6.710 15.318 1.5173 0.4036 -0.3711 62696TIP3 OH298150 1.687 6.399 10.234 0.0813 0.6447 -0.3044 62696TIP3 H198151 1.673 6.335 10.303 -0.3686 2.2978 1.1914 62696TIP3 H298152 1.747 6.464 10.272 1.3503 0.6207 -2.1187 62697TIP3 OH298153 0.668 0.099 10.774 -0.1731 0.3006 0.4607 62697TIP3 H198154 0.646 0.122 10.864 0.7867 -1.2523 1.1367 62697TIP3 H298155 0.665 0.003 10.772 1.8070 0.2063 -0.5879 62698TIP3 OH298156 5.356 3.823 12.698 -0.0554 0.1115 -0.0958 62698TIP3 H198157 5.413 3.895 12.725 -1.6163 0.9578 1.1272 62698TIP3 H298158 5.269 3.848 12.730 -0.7884 -1.9795 -0.2922 62699TIP3 OH298159 9.476 5.294 11.123 0.4104 0.2435 0.4187 62699TIP3 H198160 9.408 5.301 11.190 0.3098 1.4305 0.2115 62699TIP3 H298161 9.432 5.317 11.041 0.6807 -0.5793 0.0312 62700TIP3 OH298162 9.603 3.728 10.367 0.2003 -0.0252 -0.2213 62700TIP3 H198163 9.550 3.650 10.382 -3.6160 2.0573 -1.3864 62700TIP3 H298164 9.615 3.731 10.272 1.6898 0.0093 -0.0410 62701TIP3 OH298165 5.307 7.958 13.671 0.0445 0.1477 -0.8264 62701TIP3 H198166 5.320 7.980 13.578 1.6122 -0.1415 -0.7018 62701TIP3 H298167 5.351 7.874 13.682 1.5104 1.0490 0.5754 62702TIP3 OH298168 1.882 3.117 14.804 0.1845 -0.0128 0.0922 62702TIP3 H198169 1.881 3.114 14.900 2.2456 1.8315 0.2434 62702TIP3 H298170 1.970 3.088 14.780 1.1188 3.2370 -0.9458 62703TIP3 OH298171 3.449 0.621 7.289 0.4467 -0.0843 0.2730 62703TIP3 H198172 3.487 0.639 7.202 -0.1375 1.2972 0.2741 62703TIP3 H298173 3.356 0.610 7.273 0.2003 1.0500 0.8070 62704TIP3 OH298174 4.669 5.050 15.135 -0.8834 -0.3806 0.0242 62704TIP3 H198175 4.654 5.126 15.192 0.0176 -0.2052 0.0416 62704TIP3 H298176 4.714 5.086 15.059 3.0447 -1.3182 1.6485 62705TIP3 OH298177 0.639 8.348 11.299 -0.1116 -0.2247 0.2423 62705TIP3 H198178 0.607 8.380 11.383 -1.6955 3.5015 -1.5574 62705TIP3 H298179 0.734 8.354 11.306 -0.2536 2.3508 1.0863 62706TIP3 OH298180 1.085 3.129 10.882 -0.0388 0.1498 0.1859 62706TIP3 H198181 1.049 3.077 10.954 1.8262 0.1368 1.1530 62706TIP3 H298182 1.127 3.066 10.824 -0.1515 0.3237 -0.0923 62707TIP3 OH298183 4.310 4.974 11.889 0.1016 -0.5694 0.4119 62707TIP3 H198184 4.333 5.040 11.824 -0.3997 -1.1653 -0.3890 62707TIP3 H298185 4.297 5.023 11.970 0.4569 0.2206 0.0018 62708TIP3 OH298186 6.999 8.904 13.587 0.2047 -0.4576 -0.1976 62708TIP3 H198187 7.076 8.959 13.606 0.3937 -0.7486 -0.1005 62708TIP3 H298188 7.000 8.893 13.492 0.8832 -1.3034 -0.1078 62709TIP3 OH298189 8.112 7.541 9.514 0.2807 -0.3585 0.1010 62709TIP3 H198190 8.135 7.587 9.594 0.6118 0.4206 -0.4310 62709TIP3 H298191 8.033 7.586 9.482 -0.6448 -1.5124 0.6698 62710TIP3 OH298192 2.900 -0.010 10.843 0.1454 -0.4711 1.0146 62710TIP3 H198193 2.858 -0.030 10.926 -3.3136 2.6701 0.3244 62710TIP3 H298194 2.957 0.065 10.862 2.2972 -2.0690 1.1423 62711TIP3 OH298195 11.472 6.367 11.307 -0.1222 0.7675 0.3702 62711TIP3 H198196 11.422 6.303 11.256 1.2811 0.7783 -1.0764 62711TIP3 H298197 11.485 6.325 11.392 0.3188 -0.6543 -0.3780 62712TIP3 OH298198 8.285 2.972 11.928 -0.3048 0.3331 -0.1787 62712TIP3 H198199 8.350 2.972 11.858 -0.3160 0.7448 -0.1895 62712TIP3 H298200 8.337 2.973 12.009 -0.2813 -0.9187 -0.1659 62713TIP3 OH298201 10.298 9.338 12.920 -0.1422 -0.0404 0.2810 62713TIP3 H198202 10.393 9.349 12.925 0.0634 -1.3488 -0.4225 62713TIP3 H298203 10.277 9.349 12.827 -0.8477 1.3265 0.5695 62714TIP3 OH298204 4.169 0.212 8.399 -0.2258 0.3123 0.2056 62714TIP3 H198205 4.089 0.242 8.441 0.3807 1.5033 0.5808 62714TIP3 H298206 4.193 0.283 8.339 -0.3276 -0.7521 -1.1322 62715TIP3 OH298207 11.012 2.297 13.397 -0.0655 -0.1330 -0.7482 62715TIP3 H198208 10.994 2.369 13.337 -1.7898 -0.3174 -0.5231 62715TIP3 H298209 10.943 2.233 13.379 0.5198 -1.0378 0.1091 62716TIP3 OH298210 10.383 7.657 14.124 0.1648 0.2576 -0.4083 62716TIP3 H198211 10.414 7.653 14.214 1.7646 -0.1083 -0.9481 62716TIP3 H298212 10.317 7.588 14.118 1.9279 -1.5578 -0.1737 62717TIP3 OH298213 2.006 6.937 13.625 0.1835 0.1545 0.2306 62717TIP3 H198214 1.992 7.029 13.601 0.9463 0.2902 0.2632 62717TIP3 H298215 2.062 6.903 13.555 -1.4578 -0.7646 -0.6917 62718TIP3 OH298216 3.987 6.194 14.463 0.3320 -0.4592 -0.1438 62718TIP3 H198217 4.057 6.182 14.527 1.4528 -1.9327 -1.5810 62718TIP3 H298218 4.011 6.273 14.415 0.2855 -0.2145 0.2264 62719TIP3 OH298219 5.899 5.887 15.019 -0.6586 0.2651 0.1665 62719TIP3 H198220 5.823 5.946 15.019 -0.9058 -0.0427 -0.9716 62719TIP3 H298221 5.887 5.833 15.097 -0.3064 1.8357 1.3877 62720TIP3 OH298222 5.423 3.929 10.500 -0.2564 -0.0124 0.0389 62720TIP3 H198223 5.510 3.889 10.503 -0.9683 -1.7350 3.8605 62720TIP3 H298224 5.435 4.015 10.541 0.0348 0.9192 -1.8974 62721TIP3 OH298225 1.839 1.175 13.580 0.3937 0.5041 0.3168 62721TIP3 H198226 1.819 1.205 13.669 0.9367 -0.1148 0.6637 62721TIP3 H298227 1.838 1.079 13.587 0.2741 0.4508 -0.3862 62722TIP3 OH298228 6.254 4.678 9.339 -0.0868 -0.3281 1.0025 62722TIP3 H198229 6.294 4.622 9.272 0.0661 0.9437 -0.0076 62722TIP3 H298230 6.161 4.674 9.321 -0.1290 -0.7057 1.2959 62723TIP3 OH298231 6.441 10.079 10.444 -0.0859 0.4813 -0.2707 62723TIP3 H198232 6.439 10.098 10.350 1.4167 -1.4624 -0.7667 62723TIP3 H298233 6.437 10.165 10.486 -1.2409 1.3772 -2.0793 62724TIP3 OH298234 5.504 1.192 8.724 0.0058 0.5927 -0.1876 62724TIP3 H198235 5.455 1.120 8.764 -0.9950 1.6540 0.5837 62724TIP3 H298236 5.459 1.271 8.755 0.8933 1.5408 -1.2396 62725TIP3 OH298237 4.739 3.358 14.556 0.1482 -0.3757 0.7564 62725TIP3 H198238 4.732 3.272 14.596 -0.5217 0.3685 2.3642 62725TIP3 H298239 4.654 3.373 14.514 0.4320 -0.6811 0.0667 62726TIP3 OH298240 6.174 8.030 8.160 0.6520 0.2169 0.5914 62726TIP3 H198241 6.252 7.973 8.158 0.2380 -0.4207 1.7489 62726TIP3 H298242 6.116 7.992 8.094 1.0519 0.3077 0.1764 62727TIP3 OH298243 5.383 2.480 11.415 -0.5084 -0.1327 -0.0522 62727TIP3 H198244 5.301 2.444 11.447 -0.2227 0.7516 1.8134 62727TIP3 H298245 5.362 2.515 11.329 -1.8835 -0.6278 0.0599 62728TIP3 OH298246 4.675 7.777 14.409 -0.3297 0.5033 -0.0098 62728TIP3 H198247 4.618 7.711 14.449 -0.0997 0.1040 -0.3262 62728TIP3 H298248 4.721 7.816 14.483 1.4351 -1.4791 0.0365 62729TIP3 OH298249 8.118 9.942 10.853 -0.0675 0.1669 0.0192 62729TIP3 H198250 8.174 9.890 10.795 0.7202 0.4341 0.5218 62729TIP3 H298251 8.076 9.878 10.910 -0.7253 -0.0850 -0.7203 62730TIP3 OH298252 2.221 10.785 10.372 -0.5631 0.2163 0.3897 62730TIP3 H198253 2.162 10.711 10.363 -0.5746 0.2327 0.3310 62730TIP3 H298254 2.273 10.766 10.450 -1.8693 1.0376 1.5201 62731TIP3 OH298255 5.760 9.923 12.847 0.0925 -0.4382 -0.5140 62731TIP3 H198256 5.789 10.006 12.884 1.1757 -1.0465 0.0411 62731TIP3 H298257 5.724 9.874 12.921 1.8394 -1.4725 -0.2935 62732TIP3 OH298258 10.447 5.332 12.683 -0.5935 -0.4050 -0.0661 62732TIP3 H198259 10.423 5.276 12.757 -1.5999 1.1133 0.8311 62732TIP3 H298260 10.539 5.356 12.700 -1.2116 1.0880 1.5736 62733TIP3 OH298261 1.226 2.833 11.046 0.3476 0.2829 -1.0654 62733TIP3 H198262 1.221 2.800 10.957 -0.0151 0.1564 -1.0012 62733TIP3 H298263 1.138 2.866 11.064 0.1188 -0.6408 -0.3972 62734TIP3 OH298264 4.195 7.494 11.104 -0.1666 -0.2148 -0.4288 62734TIP3 H198265 4.280 7.470 11.142 2.6599 3.7125 -3.4071 62734TIP3 H298266 4.165 7.568 11.157 -0.6798 -0.2612 -0.6496 62735TIP3 OH298267 8.894 0.943 12.897 0.2325 -0.4355 -0.1689 62735TIP3 H198268 8.952 1.019 12.908 -0.4533 -0.0059 0.6319 62735TIP3 H298269 8.921 0.884 12.968 -0.1666 -0.3187 0.0824 62736TIP3 OH298270 6.850 7.742 13.868 0.1167 -0.3979 0.4649 62736TIP3 H198271 6.821 7.681 13.800 0.2746 -0.5532 0.5354 62736TIP3 H298272 6.885 7.817 13.820 -1.0452 0.1077 0.3799 62737TIP3 OH298273 4.837 3.286 12.116 0.3049 -0.4693 0.0617 62737TIP3 H198274 4.919 3.334 12.107 -0.2932 0.4472 -0.7407 62737TIP3 H298275 4.807 3.272 12.026 -1.6288 1.3987 0.3225 62738TIP3 OH298276 6.261 7.505 11.333 -0.1035 -0.1026 0.7807 62738TIP3 H198277 6.233 7.581 11.384 0.6564 -0.1008 1.2030 62738TIP3 H298278 6.193 7.440 11.348 -0.9920 0.6295 0.0677 62739TIP3 OH298279 11.196 6.708 14.458 0.0335 -0.2774 -0.0881 62739TIP3 H198280 11.252 6.785 14.462 2.1038 -1.6562 -0.8211 62739TIP3 H298281 11.159 6.701 14.546 1.9122 0.0938 0.7754 62740TIP3 OH298282 0.183 7.362 8.607 -0.6301 0.5114 0.4703 62740TIP3 H198283 0.244 7.290 8.622 1.6932 2.6030 1.5692 62740TIP3 H298284 0.122 7.357 8.681 -1.6217 -1.3078 -0.3933 62741TIP3 OH298285 10.685 6.683 12.741 0.0324 -0.4310 0.0552 62741TIP3 H198286 10.590 6.683 12.751 -0.0402 1.6081 -0.2156 62741TIP3 H298287 10.700 6.657 12.650 -0.3095 0.0466 -0.1372 62742TIP3 OH298288 10.447 9.870 10.223 0.1401 0.0118 -0.0715 62742TIP3 H198289 10.357 9.891 10.249 0.1817 0.1114 -0.0071 62742TIP3 H298290 10.451 9.774 10.227 0.1457 0.0265 0.2896 62743TIP3 OH298291 8.369 3.210 9.631 -0.1939 -0.2334 -0.2404 62743TIP3 H198292 8.276 3.205 9.611 -0.2730 0.2387 -0.0002 62743TIP3 H298293 8.412 3.208 9.545 -0.3370 -1.9488 -0.2969 62744TIP3 OH298294 6.082 11.541 13.911 0.2210 0.0191 -0.9194 62744TIP3 H198295 6.112 11.631 13.909 0.6550 -0.1308 -2.5550 62744TIP3 H298296 6.025 11.533 13.834 -1.2007 -0.6451 0.1693 62745TIP3 OH298297 5.974 5.630 14.374 0.5852 0.2181 0.0486 62745TIP3 H198298 5.952 5.716 14.410 -1.0203 -0.7414 1.5162 62745TIP3 H298299 5.901 5.608 14.317 1.1584 -0.0490 -0.6044 62746TIP3 OH298300 0.533 1.100 11.447 -0.3070 -0.5763 0.7204 62746TIP3 H198301 0.536 1.025 11.388 -1.5232 1.4768 -2.2277 62746TIP3 H298302 0.603 1.158 11.414 -0.7585 0.4770 1.5553 62747TIP3 OH298303 7.857 0.863 12.695 -0.6907 -0.3573 0.0530 62747TIP3 H198304 7.778 0.909 12.723 -0.2882 1.3596 -1.4815 62747TIP3 H298305 7.828 0.807 12.623 -0.4605 0.6366 -0.8361 62748TIP3 OH298306 6.866 10.841 15.204 -0.2204 -0.5641 -0.3655 62748TIP3 H198307 6.789 10.793 15.175 -0.4580 -1.5457 1.6534 62748TIP3 H298308 6.833 10.927 15.231 -0.9337 -1.4350 1.7667 62749TIP3 OH298309 7.971 10.627 13.761 0.1555 0.4018 0.6397 62749TIP3 H198310 7.894 10.675 13.730 -0.2380 -0.6307 -0.0626 62749TIP3 H298311 8.038 10.643 13.695 -0.2432 -0.6723 -0.0454 62750TIP3 OH298312 3.740 7.552 11.422 0.3435 0.3973 -0.2048 62750TIP3 H198313 3.680 7.600 11.479 1.3168 -1.1846 2.2981 62750TIP3 H298314 3.783 7.620 11.370 -1.7697 1.7580 -0.2867 62751TIP3 OH298315 6.617 0.426 13.965 0.3170 -0.0798 -0.0279 62751TIP3 H198316 6.703 0.464 13.949 0.0694 1.1009 1.2127 62751TIP3 H298317 6.568 0.496 14.008 -1.1720 -0.8325 -0.4224 62752TIP3 OH298318 1.410 0.378 13.022 0.5251 0.2491 0.6502 62752TIP3 H198319 1.499 0.388 13.058 -0.2004 1.9394 2.1415 62752TIP3 H298320 1.367 0.461 13.043 -0.7577 0.3437 -2.0431 62753TIP3 OH298321 3.647 1.096 10.059 -0.0699 1.0902 -0.3925 62753TIP3 H198322 3.627 1.129 10.147 0.3566 0.7977 -0.1815 62753TIP3 H298323 3.568 1.049 10.032 0.2073 0.2188 0.2959 62754TIP3 OH298324 6.681 5.309 14.112 0.2426 -0.1282 0.2020 62754TIP3 H198325 6.646 5.240 14.056 0.9464 0.9507 -1.6451 62754TIP3 H298326 6.766 5.330 14.074 1.5702 -0.5397 2.7428 62755TIP3 OH298327 4.428 0.378 13.981 -0.3741 -1.0725 -0.0377 62755TIP3 H198328 4.416 0.408 13.891 0.5232 -1.6269 -0.3490 62755TIP3 H298329 4.372 0.436 14.033 1.4798 1.3733 -0.5875 62756TIP3 OH298330 6.308 9.556 10.243 0.3377 -0.2110 0.6776 62756TIP3 H198331 6.253 9.633 10.233 0.9271 0.1019 -0.3270 62756TIP3 H298332 6.384 9.573 10.187 0.0576 -1.8821 -0.3143 62757TIP3 OH298333 11.197 0.489 11.705 0.1525 0.1107 0.1465 62757TIP3 H198334 11.222 0.428 11.774 -2.0410 -1.0400 0.0104 62757TIP3 H298335 11.104 0.504 11.718 -0.1646 0.4824 -2.0738 62758TIP3 OH298336 6.830 2.408 12.687 -0.0320 -0.5384 0.0194 62758TIP3 H198337 6.838 2.493 12.732 -2.3775 0.0200 -0.5036 62758TIP3 H298338 6.917 2.369 12.695 0.5904 1.0499 2.0001 62759TIP3 OH298339 4.644 2.335 13.172 -0.7849 -0.5500 -0.0818 62759TIP3 H198340 4.697 2.383 13.236 -3.2212 -2.3072 3.5535 62759TIP3 H298341 4.677 2.246 13.175 -1.7569 -0.9322 -0.3083 62760TIP3 OH298342 7.882 3.627 11.777 -0.0218 -0.4897 -0.4505 62760TIP3 H198343 7.901 3.698 11.838 0.9892 -0.8455 -0.3216 62760TIP3 H298344 7.789 3.636 11.757 0.1720 1.1040 -0.7415 62761TIP3 OH298345 5.175 8.045 13.179 -0.8408 -0.3452 0.0362 62761TIP3 H198346 5.093 8.088 13.155 -0.2619 0.3385 -0.7641 62761TIP3 H298347 5.208 8.010 13.096 -1.0423 -1.9067 0.5875 62762TIP3 OH298348 10.093 4.391 11.879 0.1070 0.1052 -0.2420 62762TIP3 H198349 10.020 4.352 11.927 0.7194 -0.6205 0.1173 62762TIP3 H298350 10.052 4.458 11.824 -0.9413 -0.8232 -0.6398 62763TIP3 OH298351 9.784 6.268 12.599 -0.1333 0.1682 0.3195 62763TIP3 H198352 9.721 6.234 12.663 1.9379 -0.7355 1.9982 62763TIP3 H298353 9.798 6.359 12.625 -0.4349 0.2511 0.1935 62764TIP3 OH298354 11.527 8.642 9.921 0.4168 0.0465 0.1569 62764TIP3 H198355 11.550 8.549 9.932 -3.7690 -1.1576 0.5589 62764TIP3 H298356 11.466 8.660 9.994 1.1680 3.1919 0.1431 62765TIP3 OH298357 1.346 5.962 13.958 -0.3363 0.0484 -0.3448 62765TIP3 H198358 1.422 5.987 14.011 -1.4616 0.6843 1.0531 62765TIP3 H298359 1.317 5.879 13.996 -0.9805 0.3637 -0.1278 62766TIP3 OH298360 1.775 6.607 10.706 0.2069 0.6976 0.4535 62766TIP3 H198361 1.778 6.608 10.802 -1.1589 -0.3550 0.5339 62766TIP3 H298362 1.820 6.687 10.680 0.9796 0.7840 1.9604 62767TIP3 OH298363 8.887 7.924 11.166 0.2511 -0.5243 -0.3023 62767TIP3 H198364 8.791 7.915 11.173 -0.0228 1.4898 -0.8192 62767TIP3 H298365 8.911 7.976 11.243 0.9284 -1.0062 -0.1909 62768TIP3 OH298366 1.754 8.307 14.438 0.1947 0.1285 0.7671 62768TIP3 H198367 1.714 8.393 14.422 0.6046 -0.0846 -1.7712 62768TIP3 H298368 1.848 8.325 14.437 0.2749 -0.3189 0.4798 62769TIP3 OH298369 7.783 0.491 12.107 -0.1646 0.2683 0.1362 62769TIP3 H198370 7.750 0.581 12.097 -1.6693 -0.1727 0.8228 62769TIP3 H298371 7.704 0.438 12.121 0.7703 -1.0292 0.6616 62770TIP3 OH298372 3.887 8.120 9.861 0.1294 0.4409 0.1118 62770TIP3 H198373 3.865 8.034 9.898 0.4796 0.1643 -0.3068 62770TIP3 H298374 3.958 8.102 9.800 0.8852 1.1810 0.7567 62771TIP3 OH298375 6.547 0.215 14.372 -0.2421 0.0891 -0.0135 62771TIP3 H198376 6.628 0.258 14.400 0.6315 -0.6330 -1.3121 62771TIP3 H298377 6.569 0.175 14.288 -2.4623 1.3215 -1.2499 62772TIP3 OH298378 2.328 5.152 9.726 -0.8481 0.2094 0.0141 62772TIP3 H198379 2.280 5.198 9.656 0.0737 0.2689 -0.5996 62772TIP3 H298380 2.361 5.222 9.782 -1.5676 0.1632 0.5086 62773TIP3 OH298381 2.894 11.267 12.535 0.0288 0.3984 0.1381 62773TIP3 H198382 2.892 11.171 12.526 0.3994 -0.0754 3.5786 62773TIP3 H298383 2.809 11.296 12.503 -0.3148 -1.1483 -0.4460 62774TIP3 OH298384 2.623 4.636 13.487 0.8425 -0.1338 -0.5657 62774TIP3 H198385 2.546 4.579 13.487 -1.6131 2.8251 1.6999 62774TIP3 H298386 2.672 4.610 13.565 -0.3198 0.7541 0.5165 62775TIP3 OH298387 4.813 3.756 10.996 -0.1627 -0.2116 -0.2365 62775TIP3 H198388 4.889 3.717 10.954 0.7095 2.4976 -1.4153 62775TIP3 H298389 4.841 3.773 11.086 -0.1678 -1.1917 -0.0424 62776TIP3 OH298390 10.143 10.165 8.405 -0.1511 0.2508 0.4468 62776TIP3 H198391 10.210 10.227 8.433 -0.9954 0.6950 1.5763 62776TIP3 H298392 10.170 10.081 8.441 1.4245 -0.2601 -1.7694 62777TIP3 OH298393 10.449 9.731 10.770 -0.0136 -0.1090 0.2002 62777TIP3 H198394 10.544 9.740 10.763 0.2094 -1.3182 1.2699 62777TIP3 H298395 10.431 9.733 10.864 -1.0632 0.2049 0.0080 62778TIP3 OH298396 5.414 5.493 15.344 0.0262 -0.1272 0.2719 62778TIP3 H198397 5.427 5.536 15.429 -2.8745 -0.4649 1.0056 62778TIP3 H298398 5.413 5.565 15.281 2.8402 0.0785 0.3393 62779TIP3 OH298399 7.036 1.755 10.743 0.0776 -0.1939 0.2614 62779TIP3 H198400 7.029 1.745 10.838 -1.7076 -0.0325 0.1772 62779TIP3 H298401 7.110 1.699 10.719 -1.4019 -2.8132 1.3915 62780TIP3 OH298402 7.783 2.293 12.081 0.0175 0.0786 -0.0731 62780TIP3 H198403 7.749 2.267 11.996 -0.1243 -0.2196 0.0725 62780TIP3 H298404 7.705 2.310 12.134 0.1098 0.8670 -0.1860 62781TIP3 OH298405 7.124 2.453 13.461 -0.2113 0.3254 0.1824 62781TIP3 H198406 7.029 2.448 13.465 -0.2653 1.3093 0.2922 62781TIP3 H298407 7.143 2.504 13.382 0.2066 0.5424 0.4173 62782TIP3 OH298408 7.949 5.713 10.069 -0.3716 0.1720 0.3435 62782TIP3 H198409 7.886 5.642 10.055 -1.1965 0.9725 -0.1155 62782TIP3 H298410 8.013 5.677 10.130 -1.0636 -0.7941 0.5146 62783TIP3 OH298411 7.328 4.911 14.505 0.0617 -0.2281 -0.1354 62783TIP3 H198412 7.372 4.846 14.560 0.2138 -0.3260 -0.3688 62783TIP3 H298413 7.234 4.894 14.518 -0.0100 1.5943 2.2966 62784TIP3 OH298414 10.469 3.142 11.627 0.2928 -0.1794 -0.0265 62784TIP3 H198415 10.520 3.166 11.704 -0.0370 0.5570 -0.0279 62784TIP3 H298416 10.399 3.207 11.623 0.4929 -0.0022 -1.1196 62785TIP3 OH298417 9.361 5.300 13.186 -0.1497 -0.0543 0.0667 62785TIP3 H198418 9.290 5.235 13.184 0.1787 -0.4316 0.5056 62785TIP3 H298419 9.320 5.380 13.219 -0.5542 -0.0384 -0.4555 62786TIP3 OH298420 3.152 10.814 12.838 0.0049 -0.3338 0.2175 62786TIP3 H198421 3.239 10.774 12.846 -1.0967 -2.4401 4.0241 62786TIP3 H298422 3.153 10.886 12.901 -1.1850 -0.8274 0.8295 62787TIP3 OH298423 5.028 5.882 9.933 -0.7880 0.4401 0.1975 62787TIP3 H198424 4.979 5.824 9.876 1.1527 1.2711 -2.5144 62787TIP3 H298425 5.076 5.823 9.992 -0.5373 -0.6216 -1.0324 62788TIP3 OH298426 4.384 2.771 8.580 -0.4701 0.2500 -0.1694 62788TIP3 H198427 4.412 2.714 8.508 0.7760 -0.7153 1.0477 62788TIP3 H298428 4.465 2.796 8.624 -1.1973 1.0225 0.7838 62789TIP3 OH298429 0.568 8.732 8.094 -0.4977 0.2431 0.1261 62789TIP3 H198430 0.630 8.790 8.137 -0.7228 1.5098 -1.1626 62789TIP3 H298431 0.566 8.762 8.003 -0.3660 -2.0306 -0.6971 62790TIP3 OH298432 6.677 5.927 15.681 -0.0487 -0.1243 -0.1260 62790TIP3 H198433 6.624 5.964 15.611 -1.0570 -0.8939 0.2067 62790TIP3 H298434 6.727 6.001 15.715 0.6619 0.2129 -1.8083 62791TIP3 OH298435 5.210 7.042 15.700 0.5366 0.2224 0.4269 62791TIP3 H198436 5.278 7.030 15.767 -1.6065 1.0513 2.9160 62791TIP3 H298437 5.136 7.080 15.748 -1.2870 0.4657 -2.3821 62792TIP3 OH298438 7.534 11.370 10.640 0.3298 -0.5713 -0.2743 62792TIP3 H198439 7.602 11.427 10.673 -1.0738 0.5017 0.8642 62792TIP3 H298440 7.467 11.369 10.708 -1.1065 -1.0545 -1.6271 62793TIP3 OH298441 4.808 1.114 13.626 -0.3957 -0.1706 0.3158 62793TIP3 H198442 4.751 1.064 13.567 -2.3372 1.9146 0.2674 62793TIP3 H298443 4.785 1.205 13.608 3.1960 0.8339 0.1586 62794TIP3 OH298444 11.407 8.678 11.195 0.5927 -0.1906 -0.1733 62794TIP3 H198445 11.424 8.715 11.108 0.5677 0.4487 0.0902 62794TIP3 H298446 11.371 8.751 11.245 1.3855 -0.3255 0.6174 62795TIP3 OH298447 3.343 8.093 9.388 -0.3227 0.0156 0.2914 62795TIP3 H198448 3.302 8.011 9.415 -0.8263 0.9238 2.4592 62795TIP3 H298449 3.437 8.076 9.395 -0.1724 -1.6439 -3.4123 62796TIP3 OH298450 3.083 9.964 12.410 0.5631 0.3888 0.7080 62796TIP3 H198451 3.063 9.870 12.408 -0.6358 0.6399 -0.1265 62796TIP3 H298452 3.094 9.988 12.318 -1.4541 1.5056 0.7124 62797TIP3 OH298453 2.972 3.737 12.188 -0.4490 -0.6751 -0.0477 62797TIP3 H198454 2.952 3.647 12.160 -1.4185 -0.4067 -0.2776 62797TIP3 H298455 2.893 3.787 12.164 0.7018 0.5690 -1.4418 62798TIP3 OH298456 9.316 4.455 9.587 0.0719 -0.3852 0.1416 62798TIP3 H198457 9.375 4.527 9.611 -0.5345 0.2815 -0.3403 62798TIP3 H298458 9.293 4.414 9.671 -0.7900 0.9370 0.5662 62799TIP3 OH298459 7.215 5.422 12.414 -0.4947 -0.0903 -0.1582 62799TIP3 H198460 7.242 5.514 12.412 2.6558 -0.9125 -0.7046 62799TIP3 H298461 7.282 5.378 12.466 -0.6515 -2.3968 -1.7360 62800TIP3 OH298462 9.457 5.979 7.663 0.0623 -0.1186 0.4760 62800TIP3 H198463 9.474 5.889 7.634 1.1874 0.3782 -0.4923 62800TIP3 H298464 9.509 5.989 7.743 1.9336 0.3945 -0.7407 62801TIP3 OH298465 0.662 2.796 12.636 -0.2864 -0.1111 0.2647 62801TIP3 H198466 0.639 2.842 12.717 0.2014 2.3566 -0.9025 62801TIP3 H298467 0.624 2.849 12.567 -0.8588 -2.2662 -1.1716 62802TIP3 OH298468 8.360 10.241 9.734 0.4220 -0.0389 -0.1788 62802TIP3 H198469 8.328 10.321 9.776 -2.5991 -2.6444 3.1589 62802TIP3 H298470 8.422 10.204 9.797 -0.0024 -1.4120 -0.5245 62803TIP3 OH298471 9.401 2.113 7.744 0.2339 0.1201 0.3190 62803TIP3 H198472 9.468 2.174 7.712 -1.7014 2.0014 -0.3832 62803TIP3 H298473 9.424 2.098 7.835 1.9846 0.1239 -0.0785 62804TIP3 OH298474 9.648 5.725 12.198 0.3776 -0.1940 0.3886 62804TIP3 H198475 9.639 5.634 12.224 1.7697 -0.3736 0.3211 62804TIP3 H298476 9.672 5.722 12.105 -2.4438 0.3717 -0.4504 62805TIP3 OH298477 10.001 9.683 13.591 0.0134 0.1491 -0.2425 62805TIP3 H198478 9.986 9.726 13.676 0.2505 -2.1430 1.0358 62805TIP3 H298479 9.914 9.681 13.550 -0.3396 0.1906 0.4860 62806TIP3 OH298480 11.371 5.525 14.035 -0.0092 0.6343 0.4020 62806TIP3 H198481 11.393 5.618 14.041 -2.6798 1.3355 0.5671 62806TIP3 H298482 11.392 5.502 13.945 -0.2902 1.6810 0.0517 62807TIP3 OH298483 4.957 7.986 11.035 -0.1564 0.6879 -0.2366 62807TIP3 H198484 4.891 8.013 11.098 0.3797 -0.7542 0.9959 62807TIP3 H298485 5.030 7.955 11.089 0.1127 -1.0857 -1.5385 62808TIP3 OH298486 3.045 9.183 12.777 0.1804 -0.1493 -0.1115 62808TIP3 H198487 3.003 9.098 12.795 0.1912 -0.3469 -0.9693 62808TIP3 H298488 2.972 9.243 12.765 0.1086 -0.5040 -1.6520 62809TIP3 OH298489 9.917 3.059 8.915 -0.1488 -0.3699 -0.0996 62809TIP3 H198490 9.896 3.109 8.836 -0.6576 -1.4432 -0.6658 62809TIP3 H298491 9.833 3.049 8.960 -0.1844 -1.2941 -0.3502 62810TIP3 OH298492 6.092 10.659 12.812 0.2852 0.1645 0.2354 62810TIP3 H198493 6.103 10.584 12.871 0.7766 -1.0484 -1.3492 62810TIP3 H298494 6.094 10.735 12.870 0.2491 -1.0053 1.8400 62811TIP3 OH298495 4.211 3.593 15.295 -0.2526 -0.1145 0.1363 62811TIP3 H198496 4.237 3.605 15.387 -1.4489 -2.1482 0.7983 62811TIP3 H298497 4.280 3.636 15.245 1.8859 -1.2447 1.9416 62812TIP3 OH298498 8.065 7.893 11.948 0.0169 0.0501 -0.3838 62812TIP3 H198499 8.054 7.988 11.955 0.0305 -0.0004 0.3933 62812TIP3 H298500 8.155 7.877 11.977 -0.6297 -0.3981 1.4477 62813TIP3 OH298501 9.513 3.501 11.524 0.3595 0.1787 -0.0165 62813TIP3 H198502 9.533 3.551 11.603 0.5906 0.9677 -0.5610 62813TIP3 H298503 9.489 3.567 11.459 1.7951 -0.2863 -1.0896 62814TIP3 OH298504 5.776 5.387 13.765 0.2050 -0.1822 -0.0191 62814TIP3 H198505 5.859 5.387 13.813 0.1006 -2.4197 0.2629 62814TIP3 H298506 5.711 5.418 13.828 0.8368 2.1693 -0.4116 62815TIP3 OH298507 0.575 4.358 7.952 -0.4034 0.1773 -0.3075 62815TIP3 H198508 0.666 4.380 7.933 -0.5116 1.7221 0.7688 62815TIP3 H298509 0.524 4.412 7.891 -0.6236 0.7577 0.3782 62816TIP3 OH298510 0.152 1.863 10.096 -0.0689 -0.4710 -0.3066 62816TIP3 H198511 0.070 1.837 10.136 -0.4868 -0.0138 -0.8429 62816TIP3 H298512 0.216 1.861 10.167 -0.5796 -0.6685 0.1482 62817TIP3 OH298513 5.609 6.779 12.802 -0.5122 0.0513 -0.1859 62817TIP3 H198514 5.609 6.806 12.893 -1.5523 -2.8137 0.7678 62817TIP3 H298515 5.531 6.820 12.764 -0.3024 0.9175 0.3036 62818TIP3 OH298516 6.516 6.984 15.602 0.0139 0.6121 0.0330 62818TIP3 H198517 6.556 7.016 15.683 2.6063 -0.0785 -0.8499 62818TIP3 H298518 6.489 7.063 15.556 -0.3758 1.0766 1.0279 62819TIP3 OH298519 10.132 3.712 13.923 0.2636 0.4644 1.0065 62819TIP3 H198520 10.215 3.734 13.881 0.4480 0.1290 1.1923 62819TIP3 H298521 10.154 3.700 14.015 0.3449 -1.3727 0.7852 62820TIP3 OH298522 8.569 5.298 9.242 -0.6775 -0.0912 -0.1680 62820TIP3 H198523 8.541 5.307 9.151 -0.8027 -0.9132 -0.2202 62820TIP3 H298524 8.487 5.305 9.292 -0.5284 1.0724 -0.0507 62821TIP3 OH298525 5.479 6.140 10.077 0.1978 0.2457 -0.3787 62821TIP3 H198526 5.494 6.046 10.085 1.3739 0.5038 0.8722 62821TIP3 H298527 5.470 6.170 10.167 1.0130 1.5022 -0.6941 62822TIP3 OH298528 9.228 4.169 10.417 0.1737 -0.4253 0.0156 62822TIP3 H198529 9.157 4.156 10.481 -0.0278 -1.2645 -0.3618 62822TIP3 H298530 9.198 4.122 10.339 -0.1483 1.6140 -1.1457 62823TIP3 OH298531 3.880 1.385 14.208 -0.6038 -0.0139 0.1896 62823TIP3 H198532 3.900 1.369 14.301 -0.1688 0.4006 0.1727 62823TIP3 H298533 3.933 1.320 14.161 -1.5229 -0.8436 0.2572 62824TIP3 OH298534 11.184 5.364 14.153 -0.4600 0.0412 -0.5834 62824TIP3 H198535 11.259 5.403 14.108 -0.1526 1.9777 1.4049 62824TIP3 H298536 11.177 5.276 14.116 1.8452 0.3299 -1.9134 62825TIP3 OH298537 10.194 8.391 14.949 -0.5473 -0.3072 -1.2126 62825TIP3 H198538 10.166 8.461 15.008 -1.6608 -1.8045 0.1544 62825TIP3 H298539 10.289 8.390 14.956 -0.6427 -0.3798 0.5455 62826TIP3 OH298540 2.074 11.465 10.263 0.0910 0.0953 -0.1405 62826TIP3 H198541 2.068 11.561 10.259 -1.4504 0.1144 1.3767 62826TIP3 H298542 2.016 11.435 10.194 -1.3026 0.2996 0.8977 62827TIP3 OH298543 1.057 7.819 8.109 -0.5006 -0.2003 0.2241 62827TIP3 H198544 1.122 7.841 8.042 1.6176 -1.5703 1.7107 62827TIP3 H298545 1.109 7.800 8.187 -2.4515 -3.7499 0.8770 62828TIP3 OH298546 5.001 3.654 10.355 -0.1454 -0.2072 0.1809 62828TIP3 H198547 4.976 3.669 10.264 0.5227 0.2434 0.0589 62828TIP3 H298548 5.021 3.561 10.359 -0.9411 -0.3889 0.0657 62829TIP3 OH298549 8.460 6.280 11.414 0.1210 -0.1560 0.2152 62829TIP3 H198550 8.402 6.264 11.340 -1.0488 0.2776 1.0037 62829TIP3 H298551 8.532 6.331 11.377 -0.3723 -0.0625 -0.6492 62830TIP3 OH298552 3.930 4.952 13.943 0.8643 -0.0262 0.3656 62830TIP3 H198553 3.889 4.943 14.029 0.7439 -1.4932 0.1777 62830TIP3 H298554 3.951 4.862 13.916 1.5005 0.4549 -0.8496 62831TIP3 OH298555 5.265 8.667 13.732 -0.4415 -0.0093 -0.0672 62831TIP3 H198556 5.299 8.757 13.736 0.6903 -0.4435 0.6909 62831TIP3 H298557 5.224 8.661 13.646 0.1727 0.9915 -0.4528 62832TIP3 OH298558 3.229 7.723 13.032 -0.3547 0.6315 0.5843 62832TIP3 H198559 3.301 7.739 13.093 -0.7800 1.2406 0.9463 62832TIP3 H298560 3.222 7.804 12.981 -1.5590 1.0691 1.3881 62833TIP3 OH298561 9.287 5.543 14.209 -0.2821 -0.2479 -0.1765 62833TIP3 H198562 9.321 5.633 14.213 -1.3287 0.2178 -1.0409 62833TIP3 H298563 9.346 5.498 14.149 -1.1807 0.5709 -1.7366 62834TIP3 OH298564 4.945 8.442 9.036 0.1410 0.5831 -0.3277 62834TIP3 H198565 5.023 8.403 9.076 0.1202 1.4871 0.6240 62834TIP3 H298566 4.953 8.420 8.943 0.6818 -0.7377 0.0046 62835TIP3 OH298567 4.255 0.999 13.150 -0.1037 -0.0591 0.0672 62835TIP3 H198568 4.256 1.006 13.055 -3.1936 0.6844 -0.0288 62835TIP3 H298569 4.235 0.907 13.167 2.8712 -0.7816 0.1666 62836TIP3 OH298570 9.552 2.960 12.167 0.0093 0.3191 -0.4898 62836TIP3 H198571 9.578 2.980 12.077 -0.4382 0.2325 -0.6428 62836TIP3 H298572 9.595 2.877 12.187 0.3068 0.4624 -0.5379 62837TIP3 OH298573 7.986 5.272 13.669 0.0588 -0.1083 -0.0168 62837TIP3 H198574 8.041 5.337 13.625 1.6320 -1.7484 -0.5630 62837TIP3 H298575 8.037 5.245 13.745 -0.4674 -0.8801 0.0755 62838TIP3 OH298576 4.757 6.314 15.597 -0.0686 -0.2561 0.1206 62838TIP3 H198577 4.695 6.387 15.603 1.5913 1.1032 1.8981 62838TIP3 H298578 4.721 6.247 15.655 0.0060 0.4338 0.9728 62839TIP3 OH298579 5.268 5.699 12.384 0.5957 -0.0458 0.4086 62839TIP3 H198580 5.337 5.693 12.450 0.4019 -1.7451 0.4914 62839TIP3 H298581 5.193 5.735 12.431 0.7471 -0.3340 0.8741 62840TIP3 OH298582 7.919 1.714 12.650 -0.0238 0.1559 0.2136 62840TIP3 H198583 7.825 1.697 12.646 0.1209 -0.4528 -0.9289 62840TIP3 H298584 7.941 1.749 12.563 1.0608 -1.1055 -0.0487 62841TIP3 OH298585 6.631 7.087 14.240 -0.2325 0.8083 -0.2854 62841TIP3 H198586 6.717 7.050 14.221 -1.4208 -3.1311 0.9798 62841TIP3 H298587 6.574 7.052 14.172 -1.4261 0.4638 0.8433 62842TIP3 OH298588 4.723 8.650 12.953 -0.2996 0.1739 0.2018 62842TIP3 H198589 4.698 8.713 12.885 -0.5214 0.3401 0.4393 62842TIP3 H298590 4.721 8.700 13.034 0.7137 0.1743 0.2445 62843TIP3 OH298591 9.174 6.301 14.203 0.3772 0.4772 -0.3340 62843TIP3 H198592 9.084 6.274 14.184 0.5360 0.1628 -0.6653 62843TIP3 H298593 9.191 6.269 14.291 1.2441 -2.4208 -1.4373 62844TIP3 OH298594 8.657 3.327 8.948 0.4310 -0.0958 -0.1553 62844TIP3 H198595 8.641 3.371 9.032 0.4452 1.9185 -1.1539 62844TIP3 H298596 8.724 3.381 8.905 0.8453 -1.4175 -1.2384 62845TIP3 OH298597 5.660 3.374 12.568 -0.1889 0.4563 0.6946 62845TIP3 H198598 5.702 3.307 12.515 -0.2757 0.1737 0.9849 62845TIP3 H298599 5.625 3.436 12.504 -1.9421 -0.8549 0.3123 62846TIP3 OH298600 0.075 5.492 13.340 -0.0272 -0.0119 0.0180 62846TIP3 H198601 0.032 5.568 13.379 -1.2950 -1.3360 1.2874 62846TIP3 H298602 0.008 5.424 13.337 0.9582 -0.9889 -1.4713 62847TIP3 OH298603 3.450 4.317 8.956 0.7877 -0.4606 0.1380 62847TIP3 H198604 3.478 4.331 9.046 1.0112 0.7278 -0.1014 62847TIP3 H298605 3.417 4.402 8.927 -0.3740 -1.1255 -0.5317 62848TIP3 OH298606 3.634 2.501 13.462 -0.0420 0.4010 0.2169 62848TIP3 H198607 3.639 2.415 13.504 -1.3446 -0.1462 -0.6828 62848TIP3 H298608 3.695 2.555 13.511 0.6332 -0.9790 0.9509 62849TIP3 OH298609 4.427 5.245 13.312 0.3461 0.1351 -0.3095 62849TIP3 H198610 4.381 5.217 13.233 -0.5783 2.7915 -0.8150 62849TIP3 H298611 4.365 5.301 13.358 1.9494 1.2623 0.6177 62850TIP3 OH298612 7.481 2.403 14.821 0.0715 -0.0842 0.1507 62850TIP3 H198613 7.537 2.405 14.743 -0.1491 2.2494 -0.0107 62850TIP3 H298614 7.543 2.403 14.894 0.2838 -0.0736 -0.0259 62851TIP3 OH298615 10.178 8.247 13.705 -0.5425 -0.1730 -0.5787 62851TIP3 H198616 10.264 8.206 13.721 -1.0865 -0.8892 0.6595 62851TIP3 H298617 10.126 8.224 13.782 -2.3776 -1.1402 -2.0232 62852TIP3 OH298618 4.440 3.841 13.283 0.0375 -1.1997 -0.3751 62852TIP3 H198619 4.492 3.870 13.358 -0.4384 0.0165 -0.5013 62852TIP3 H298620 4.498 3.780 13.237 0.8744 -0.8411 0.1721 62853TIP3 OH298621 4.783 10.854 13.791 -0.2127 0.2714 -0.2281 62853TIP3 H198622 4.782 10.840 13.886 2.0762 1.3349 0.0243 62853TIP3 H298623 4.697 10.891 13.771 -1.8800 -2.6409 0.9063 62854TIP3 OH298624 8.683 0.828 10.344 -0.0303 0.2285 -0.3931 62854TIP3 H198625 8.719 0.916 10.329 -1.8112 1.3097 1.2432 62854TIP3 H298626 8.604 0.825 10.291 0.4201 -0.7289 -1.0487 62855TIP3 OH298627 0.625 5.794 8.530 -0.4076 0.0405 0.0781 62855TIP3 H198628 0.556 5.858 8.547 -0.3454 0.4361 -1.1146 62855TIP3 H298629 0.659 5.772 8.617 -0.7459 1.2716 0.5402 62856TIP3 OH298630 0.806 1.030 8.023 -0.2574 0.2902 -0.0576 62856TIP3 H198631 0.797 1.047 8.117 -1.1699 0.0790 -0.0899 62856TIP3 H298632 0.897 1.003 8.012 -0.1915 0.1170 0.8071 62857TIP3 OH298633 8.368 5.579 12.742 -0.5957 -0.3211 0.2429 62857TIP3 H198634 8.379 5.573 12.647 1.2928 -1.2639 0.4808 62857TIP3 H298635 8.364 5.673 12.759 -0.9574 -0.1380 -0.7685 62858TIP3 OH298636 7.411 7.736 12.597 0.0677 0.7546 0.5483 62858TIP3 H198637 7.356 7.680 12.652 1.4336 0.9022 2.1450 62858TIP3 H298638 7.498 7.696 12.601 0.2537 0.8559 -1.4473 62859TIP3 OH298639 5.966 11.402 14.485 -0.3564 -0.8790 0.3615 62859TIP3 H198640 6.003 11.321 14.520 1.1066 -0.7470 -0.8031 62859TIP3 H298641 6.036 11.466 14.493 -1.8359 0.6086 2.2472 62860TIP3 OH298642 6.925 5.779 15.610 -0.6296 0.5193 -0.4365 62860TIP3 H198643 6.996 5.806 15.668 -1.3997 1.5234 0.0746 62860TIP3 H298644 6.854 5.841 15.628 -0.9412 0.7937 -2.3793 62861TIP3 OH298645 9.317 3.786 11.916 0.2189 -0.6567 0.1616 62861TIP3 H198646 9.402 3.828 11.931 -0.5072 0.4207 1.5246 62861TIP3 H298647 9.258 3.859 11.896 -0.7266 -1.1887 0.9092 62862TIP3 OH298648 4.957 5.325 13.823 -0.3873 -0.2116 -0.2919 62862TIP3 H198649 5.051 5.336 13.835 -0.1617 -0.3954 -1.7275 62862TIP3 H298650 4.948 5.246 13.770 -1.3518 -0.2360 -0.1119 62863TIP3 OH298651 6.519 0.346 12.413 0.0975 0.0790 -0.6420 62863TIP3 H198652 6.571 0.281 12.459 0.2937 0.5419 -0.2012 62863TIP3 H298653 6.566 0.361 12.331 1.0018 0.9573 0.0279 62864TIP3 OH298654 3.923 1.688 10.264 0.1627 0.3916 0.0669 62864TIP3 H198655 3.974 1.724 10.337 0.5940 -2.9981 1.6220 62864TIP3 H298656 3.982 1.693 10.189 0.2570 2.5786 0.2244 62865TIP3 OH298657 0.450 8.107 10.275 -0.0769 0.0072 0.0111 62865TIP3 H198658 0.433 8.050 10.349 -2.6148 1.4732 0.6825 62865TIP3 H298659 0.519 8.166 10.305 -1.1216 0.6200 1.2982 62866TIP3 OH298660 9.204 7.453 14.711 -0.2255 0.0953 -0.0043 62866TIP3 H198661 9.118 7.489 14.690 -1.9637 -2.0414 2.7434 62866TIP3 H298662 9.244 7.517 14.769 -1.0662 -0.0064 0.7045 62867TIP3 OH298663 7.078 5.120 15.601 -0.2070 -0.5408 0.4932 62867TIP3 H198664 7.128 5.199 15.583 -0.6570 0.1416 2.0951 62867TIP3 H298665 7.055 5.126 15.694 -1.3437 -1.9274 0.3417 62868TIP3 OH298666 6.733 5.731 11.985 -0.0337 0.7556 0.0041 62868TIP3 H198667 6.658 5.756 12.039 -0.2390 1.1300 -0.4434 62868TIP3 H298668 6.748 5.639 12.006 -1.0011 0.5045 -0.3497 62869TIP3 OH298669 5.694 8.842 14.029 0.2088 0.8539 -0.6632 62869TIP3 H198670 5.737 8.834 13.945 0.6005 1.4475 -0.5293 62869TIP3 H298671 5.684 8.752 14.061 3.1280 0.7309 0.1973 62870TIP3 OH298672 10.873 7.473 13.918 0.3064 0.1365 -0.2370 62870TIP3 H198673 10.802 7.535 13.936 0.3727 -0.0118 0.5538 62870TIP3 H298674 10.840 7.389 13.950 1.2039 0.2371 1.0248 62871TIP3 OH298675 9.780 9.254 14.620 -0.3478 0.1302 -0.0615 62871TIP3 H198676 9.707 9.222 14.674 0.2124 -0.0086 0.6147 62871TIP3 H298677 9.761 9.347 14.606 0.0451 0.4195 1.2602 62872TIP3 OH298678 3.891 5.281 14.815 -0.2869 -0.7000 0.4460 62872TIP3 H198679 3.857 5.318 14.896 0.1597 -0.7177 0.6451 62872TIP3 H298680 3.984 5.305 14.815 -0.2179 -0.9546 0.0849 62873TIP3 OH298681 3.711 6.629 14.505 -0.0228 0.0709 -0.1505 62873TIP3 H198682 3.727 6.601 14.415 1.9378 -0.4796 0.3293 62873TIP3 H298683 3.746 6.559 14.559 -1.1375 0.4085 1.0738 62874TIP3 OH298684 4.050 3.346 12.206 -0.3701 -1.1306 -0.0269 62874TIP3 H198685 4.113 3.364 12.276 -0.1100 -1.2456 -0.2299 62874TIP3 H298686 4.104 3.335 12.127 -0.4573 -3.1608 0.1322 62875TIP3 OH298687 8.567 4.516 10.007 0.2413 0.1600 -0.1146 62875TIP3 H198688 8.620 4.509 10.086 -0.7200 0.0402 0.5437 62875TIP3 H298689 8.598 4.446 9.950 2.0055 1.1953 -0.5300 62876TIP3 OH298690 9.961 0.970 13.203 -0.0636 -0.6256 0.2873 62876TIP3 H198691 9.881 0.920 13.220 -0.2300 -0.9130 -1.1593 62876TIP3 H298692 9.965 1.035 13.273 -1.7029 -0.4471 0.2426 62877TIP3 OH298693 4.246 8.431 9.301 0.5445 -0.0781 -0.0334 62877TIP3 H198694 4.156 8.402 9.310 1.2304 -1.8343 1.9521 62877TIP3 H298695 4.296 8.351 9.286 1.9557 0.6513 0.5421 62878TIP3 OH298696 8.728 9.730 13.327 -0.0004 -0.0556 -0.3020 62878TIP3 H198697 8.664 9.801 13.334 -0.3671 -0.3868 -0.2630 62878TIP3 H298698 8.716 9.679 13.407 -0.0830 -0.4412 -0.5528 62879TIP3 OH298699 5.351 4.909 15.677 -0.4743 0.3623 -0.1206 62879TIP3 H198700 5.286 4.839 15.687 -0.7913 0.6652 -0.0342 62879TIP3 H298701 5.328 4.972 15.745 0.3695 0.1226 0.4007 62880TIP3 OH298702 6.961 3.408 11.279 0.0139 0.0004 0.2866 62880TIP3 H198703 7.001 3.418 11.193 -2.0985 0.8868 -0.6613 62880TIP3 H298704 6.868 3.423 11.264 -0.4913 -0.4231 2.6376 62881TIP3 OH298705 7.768 3.607 14.140 -0.3888 0.5937 -0.1149 62881TIP3 H198706 7.772 3.587 14.047 -1.2613 -1.0477 0.1700 62881TIP3 H298707 7.835 3.551 14.180 -1.5662 -0.4488 0.4789 62882TIP3 OH298708 2.713 6.770 10.290 0.2118 0.5125 -0.5138 62882TIP3 H198709 2.700 6.705 10.220 1.2795 -0.0798 -0.1856 62882TIP3 H298710 2.736 6.718 10.367 -0.6858 1.1796 0.2222 62883TIP3 OH298711 0.656 9.571 10.812 0.1675 0.1793 -0.0097 62883TIP3 H198712 0.589 9.624 10.769 0.0104 0.3127 0.3954 62883TIP3 H298713 0.671 9.498 10.752 1.5171 1.4793 -1.3229 62884TIP3 OH298714 10.663 9.689 10.497 -0.4775 -0.2179 0.1052 62884TIP3 H198715 10.717 9.612 10.514 -0.4177 -0.5378 -1.4316 62884TIP3 H298716 10.722 9.751 10.454 -0.6310 0.5398 0.9466 62885TIP3 OH298717 5.661 8.572 15.252 -0.1336 0.1062 0.0782 62885TIP3 H198718 5.725 8.506 15.276 1.0608 1.2477 0.1793 62885TIP3 H298719 5.699 8.617 15.176 -0.8209 0.7795 0.1118 62886TIP3 OH298720 7.143 8.088 8.674 0.0754 0.2246 0.4699 62886TIP3 H198721 7.229 8.130 8.676 -0.4864 1.5657 -1.0879 62886TIP3 H298722 7.084 8.156 8.642 -1.2395 -1.1928 -0.2446 62887TIP3 OH298723 0.376 0.101 14.166 0.1226 0.1011 -0.6868 62887TIP3 H198724 0.389 0.048 14.245 -1.5854 -0.9563 -1.0587 62887TIP3 H298725 0.299 0.063 14.124 0.1707 1.5111 -2.1579 62888TIP3 OH298726 0.466 10.248 12.878 -0.6717 -0.4353 0.1657 62888TIP3 H198727 0.444 10.284 12.792 0.8236 0.7995 0.2643 62888TIP3 H298728 0.418 10.303 12.940 -0.7478 -0.5239 0.1866 62889TIP3 OH298729 8.362 6.177 8.139 -0.7467 0.6861 0.2419 62889TIP3 H198730 8.343 6.262 8.100 -0.8039 0.0463 -1.2007 62889TIP3 H298731 8.458 6.173 8.142 -0.6768 0.0477 -1.5404 62890TIP3 OH298732 0.411 1.374 13.760 -0.0796 -0.1103 0.5833 62890TIP3 H198733 0.429 1.366 13.854 -0.3318 1.0493 0.7386 62890TIP3 H298734 0.497 1.378 13.719 0.0488 -1.3907 0.6664 62891TIP3 OH298735 7.271 5.185 11.514 -0.1235 -0.8767 -0.0839 62891TIP3 H198736 7.222 5.265 11.495 0.1191 -0.6023 0.4267 62891TIP3 H298737 7.229 5.150 11.592 -0.2416 -1.2636 -0.3177 62892TIP3 OH298738 0.940 8.107 14.214 0.6123 -0.0241 -0.6309 62892TIP3 H198739 0.924 8.149 14.298 0.6608 2.0247 -1.5725 62892TIP3 H298740 0.855 8.106 14.170 0.4978 -1.4650 -0.4328 62893TIP3 OH298741 7.920 2.337 10.147 0.0929 -0.6679 -0.2351 62893TIP3 H198742 7.936 2.418 10.195 0.7430 -0.8351 -0.1677 62893TIP3 H298743 7.913 2.364 10.055 -1.6011 -0.2860 -0.0250 62894TIP3 OH298744 5.626 5.998 15.429 0.7838 -0.0122 -0.1386 62894TIP3 H198745 5.620 5.903 15.413 1.7487 0.0871 -1.1826 62894TIP3 H298746 5.649 6.005 15.521 1.2908 -0.8137 -0.1948 62895TIP3 OH298747 6.230 8.516 14.420 0.1250 0.1325 0.0012 62895TIP3 H198748 6.214 8.596 14.471 1.6796 0.4830 -0.0081 62895TIP3 H298749 6.163 8.455 14.450 -1.3231 1.5399 -0.2423 62896TIP3 OH298750 0.657 6.258 9.145 -0.0348 0.2543 0.2495 62896TIP3 H198751 0.616 6.327 9.093 -1.2721 -0.5161 0.1722 62896TIP3 H298752 0.744 6.247 9.106 -0.9420 -0.3599 -1.7198 62897TIP3 OH298753 8.321 10.043 14.117 0.4410 0.0087 0.5427 62897TIP3 H198754 8.290 9.956 14.090 -1.2964 0.0710 2.0939 62897TIP3 H298755 8.342 10.088 14.036 -2.0019 -0.6749 -0.5505 62898TIP3 OH298756 9.636 4.732 13.467 0.0249 -0.2224 -0.2264 62898TIP3 H198757 9.671 4.741 13.556 -0.3478 -0.4708 -0.0531 62898TIP3 H298758 9.649 4.819 13.428 -0.4007 0.0847 0.2911 62899TIP3 OH298759 8.053 4.764 13.465 0.2204 -0.2092 -0.6943 62899TIP3 H198760 8.035 4.858 13.471 -0.3036 -0.3763 1.1684 62899TIP3 H298761 8.025 4.729 13.550 0.6126 -2.0202 -1.2615 62900TIP3 OH298762 2.993 8.898 10.667 0.1265 -0.4553 0.1465 62900TIP3 H198763 2.971 8.980 10.622 1.4308 -1.4227 -2.4094 62900TIP3 H298764 2.928 8.835 10.635 -0.0051 -0.7686 1.0046 62901TIP3 OH298765 5.240 4.403 12.924 0.1364 -0.0933 -0.5245 62901TIP3 H198766 5.251 4.410 13.019 -1.0589 0.6123 -0.4245 62901TIP3 H298767 5.269 4.487 12.890 0.1632 -0.1941 -0.7547 62902TIP3 OH298768 6.193 9.880 9.173 0.4259 0.1934 0.2470 62902TIP3 H198769 6.221 9.968 9.197 3.0628 -0.2140 -0.9869 62902TIP3 H298770 6.142 9.891 9.093 -0.4080 0.6827 0.8288 62903TIP3 OH298771 7.820 2.667 12.217 -0.3384 0.0345 0.2255 62903TIP3 H198772 7.731 2.698 12.205 -0.2366 0.0109 -0.6775 62903TIP3 H298773 7.862 2.680 12.132 -0.1163 -1.9935 -0.0101 62904TIP3 OH298774 2.481 10.290 8.176 0.1497 0.4586 0.3796 62904TIP3 H198775 2.479 10.279 8.081 4.5711 0.3237 0.0569 62904TIP3 H298776 2.523 10.210 8.208 -0.3183 0.9479 2.3541 62905TIP3 OH298777 11.554 6.211 11.565 -0.1001 0.2551 -0.2711 62905TIP3 H198778 11.504 6.168 11.636 0.9419 -2.4080 -1.0041 62905TIP3 H298779 11.645 6.185 11.582 0.1289 -0.7975 -2.7309 62906TIP3 OH298780 3.880 7.530 9.430 0.4691 -0.0884 -0.2372 62906TIP3 H198781 3.826 7.477 9.488 0.6963 -0.9523 -0.8003 62906TIP3 H298782 3.901 7.472 9.357 0.7057 0.7842 -0.8790 62907TIP3 OH298783 10.271 8.434 7.557 0.0396 -0.4684 -0.4298 62907TIP3 H198784 10.337 8.469 7.496 -0.6104 -0.4143 -1.1206 62907TIP3 H298785 10.230 8.362 7.509 -0.1913 -0.6992 0.1107 62908TIP3 OH298786 3.078 2.083 7.399 0.8313 -0.3854 0.2339 62908TIP3 H198787 3.102 2.151 7.462 -0.1086 0.8645 -0.7002 62908TIP3 H298788 3.115 2.113 7.316 0.9518 -1.3539 -0.0774 62909TIP3 OH298789 1.909 9.518 11.419 -0.4247 -0.1632 -0.3981 62909TIP3 H198790 1.856 9.474 11.352 -1.4623 1.7400 -0.8962 62909TIP3 H298791 1.893 9.611 11.405 -0.8216 0.3217 2.6257 62910TIP3 OH298792 7.277 9.412 10.508 0.6325 0.4184 0.2793 62910TIP3 H198793 7.308 9.325 10.483 -0.7371 0.2898 -1.1221 62910TIP3 H298794 7.190 9.396 10.544 0.2104 1.2321 -0.3592 62911TIP3 OH298795 9.791 9.705 13.409 -0.2152 -0.0838 0.0975 62911TIP3 H198796 9.840 9.741 13.335 0.8547 -0.5238 0.5679 62911TIP3 H298797 9.710 9.673 13.371 -0.1479 0.6710 -0.7075 62912TIP3 OH298798 5.658 2.824 10.546 0.1713 -0.5731 0.1389 62912TIP3 H198799 5.732 2.764 10.557 1.5529 1.1292 0.4408 62912TIP3 H298800 5.697 2.907 10.520 -1.8189 -0.1748 -1.9094 62913TIP3 OH298801 6.843 0.262 11.062 0.3932 -0.0162 -0.5873 62913TIP3 H198802 6.849 0.216 11.146 1.3514 -0.8037 -1.0690 62913TIP3 H298803 6.750 0.280 11.051 0.2594 0.2447 0.7139 62914TIP3 OH298804 1.831 0.833 10.799 -0.0058 -0.3701 0.2175 62914TIP3 H198805 1.781 0.853 10.720 0.3626 -0.4752 -0.0489 62914TIP3 H298806 1.880 0.913 10.817 1.1306 -0.8496 -0.5926 62915TIP3 OH298807 10.264 10.115 15.074 0.4453 -0.1031 0.0376 62915TIP3 H198808 10.205 10.054 15.029 -1.3250 -0.5685 2.7511 62915TIP3 H298809 10.312 10.158 15.003 -1.4278 -1.4501 -2.2137 62916TIP3 OH298810 5.967 9.056 9.717 -0.3060 0.0951 -0.1580 62916TIP3 H198811 5.954 9.149 9.733 -0.7101 0.0520 -0.2207 62916TIP3 H298812 6.042 9.032 9.772 -0.5865 0.3281 0.3342 62917TIP3 OH298813 10.614 1.598 14.558 0.0549 0.1502 0.1285 62917TIP3 H198814 10.656 1.536 14.618 0.2013 0.8717 0.7800 62917TIP3 H298815 10.522 1.599 14.586 0.3669 1.4509 1.2007 62918TIP3 OH298816 0.569 4.342 10.242 0.3566 -0.0083 0.8281 62918TIP3 H198817 0.538 4.433 10.242 -1.9968 -0.7381 1.3804 62918TIP3 H298818 0.525 4.302 10.167 -0.9759 -1.3554 2.2555 62919TIP3 OH298819 11.538 1.630 7.580 -0.0057 0.1774 -0.5144 62919TIP3 H198820 11.554 1.560 7.517 -4.7277 -1.5754 -0.1823 62919TIP3 H298821 11.514 1.706 7.527 0.1410 0.0048 -0.8270 62920TIP3 OH298822 10.867 4.484 7.573 -0.0441 -0.4965 -0.3498 62920TIP3 H198823 10.822 4.403 7.547 0.9416 -0.6301 -1.7579 62920TIP3 H298824 10.823 4.553 7.523 -0.9673 -0.0888 0.9436 62921TIP3 OH298825 9.035 5.910 9.816 0.1962 -0.2381 -0.2248 62921TIP3 H198826 8.986 5.835 9.848 0.3592 -0.0300 0.5302 62921TIP3 H298827 9.077 5.879 9.736 -0.1737 -0.7817 -0.2119 62922TIP3 OH298828 8.508 5.405 15.194 -0.0183 -0.1914 0.5939 62922TIP3 H198829 8.547 5.493 15.189 -0.1481 -0.1876 -0.7648 62922TIP3 H298830 8.507 5.384 15.288 -0.4990 1.4820 0.9916 62923TIP3 OH298831 8.100 7.512 9.097 -0.1443 -0.2751 0.7603 62923TIP3 H198832 8.043 7.460 9.041 -2.2419 0.5916 1.9515 62923TIP3 H298833 8.151 7.566 9.037 -1.0790 -0.5833 -0.3389 62924TIP3 OH298834 1.327 5.871 9.529 -0.0663 -0.2863 -0.0718 62924TIP3 H198835 1.272 5.944 9.502 0.2695 -0.4499 -1.2262 62924TIP3 H298836 1.281 5.793 9.499 0.6266 -0.4386 -0.7812 62925TIP3 OH298837 11.301 7.442 9.700 0.3652 0.3505 0.0251 62925TIP3 H198838 11.217 7.409 9.734 -0.1640 0.6057 -0.9898 62925TIP3 H298839 11.305 7.409 9.610 1.7036 -0.2502 0.2773 62926TIP3 OH298840 9.105 5.415 10.216 0.3335 -0.5778 -0.5791 62926TIP3 H198841 9.093 5.445 10.306 1.7753 -0.5062 -0.3897 62926TIP3 H298842 9.061 5.482 10.163 0.4966 0.0220 0.0183 62927TIP3 OH298843 6.077 11.006 11.325 0.4133 0.4263 0.4396 62927TIP3 H198844 6.075 10.912 11.343 1.9540 0.5541 1.4554 62927TIP3 H298845 6.046 11.014 11.235 -1.3004 -0.8806 0.8485 62928TIP3 OH298846 10.941 4.745 13.998 0.2482 -0.4010 -0.0233 62928TIP3 H198847 11.026 4.752 14.042 -0.0386 -0.4858 0.5524 62928TIP3 H298848 10.882 4.799 14.052 -0.3413 -1.3387 0.2903 62929TIP3 OH298849 8.850 2.097 14.592 0.5218 0.5376 -0.5080 62929TIP3 H198850 8.861 2.039 14.668 -0.5789 -0.5746 -1.1565 62929TIP3 H298851 8.795 2.168 14.624 1.0715 0.7276 0.0432 62930TIP3 OH298852 0.862 11.245 10.262 -0.3653 -0.4154 -0.0511 62930TIP3 H198853 0.931 11.292 10.309 0.0050 -1.7059 0.7625 62930TIP3 H298854 0.909 11.193 10.197 -0.5062 -1.4714 0.6542 62931TIP3 OH298855 7.453 4.317 11.507 -0.2478 0.2248 0.0509 62931TIP3 H198856 7.489 4.336 11.420 0.7867 0.1821 0.4541 62931TIP3 H298857 7.502 4.241 11.537 0.6779 1.2867 1.3924 62932TIP3 OH298858 7.780 6.012 14.177 0.9257 -0.4242 -0.0793 62932TIP3 H198859 7.874 5.992 14.175 1.0173 -0.3033 1.4735 62932TIP3 H298860 7.768 6.059 14.260 -0.5078 -0.4439 -0.2572 62933TIP3 OH298861 7.575 0.829 10.824 0.1640 0.2466 -0.2480 62933TIP3 H198862 7.486 0.863 10.823 -0.1534 -0.5435 0.3108 62933TIP3 H298863 7.571 0.748 10.773 0.7741 0.6737 -1.0173 62934TIP3 OH298864 5.067 3.406 15.150 -0.3781 -0.3555 0.3598 62934TIP3 H198865 4.994 3.374 15.097 0.1063 -0.0981 -0.4699 62934TIP3 H298866 5.144 3.363 15.114 -0.0419 -0.1757 0.8566 62935TIP3 OH298867 7.159 5.957 10.849 0.4002 -0.3671 0.0844 62935TIP3 H198868 7.168 6.032 10.791 -0.7135 -0.1772 0.1351 62935TIP3 H298869 7.161 5.881 10.791 1.7183 -0.3187 0.0516 62936TIP3 OH298870 10.384 7.715 11.984 0.1600 -0.3196 -0.4040 62936TIP3 H198871 10.419 7.713 12.072 -1.3031 -0.3519 0.2079 62936TIP3 H298872 10.458 7.742 11.929 0.9937 0.0663 0.8653 62937TIP3 OH298873 4.685 1.043 13.956 -0.3005 -0.3473 -0.5799 62937TIP3 H198874 4.694 1.044 14.051 1.8851 -0.5867 -0.7446 62937TIP3 H298875 4.617 0.978 13.939 -1.4876 0.4648 0.8426 62938TIP3 OH298876 9.406 0.954 12.242 0.6228 -0.2535 -0.3376 62938TIP3 H198877 9.391 0.990 12.155 0.6235 -0.8916 -0.6062 62938TIP3 H298878 9.327 0.978 12.292 -0.3575 -1.6843 -1.1143 62939TIP3 OH298879 5.939 4.687 14.255 0.2330 0.2897 -0.1164 62939TIP3 H198880 5.928 4.771 14.210 -1.2379 0.1398 -0.1120 62939TIP3 H298881 5.902 4.701 14.342 -0.8274 -0.5624 -0.3973 62940TIP3 OH298882 2.006 11.471 11.751 0.5833 -0.2759 0.2276 62940TIP3 H198883 1.912 11.454 11.754 0.6448 -0.8698 -0.8779 62940TIP3 H298884 2.015 11.545 11.690 0.7042 0.9740 1.6824 62941TIP3 OH298885 1.070 6.876 8.515 0.2836 -0.2968 0.3226 62941TIP3 H198886 1.098 6.865 8.605 1.2181 -0.0712 0.0770 62941TIP3 H298887 1.054 6.787 8.483 -0.7767 -0.3369 0.9140 62942TIP3 OH298888 5.971 5.966 12.896 0.6008 0.2499 -0.1309 62942TIP3 H198889 5.950 5.951 12.988 1.3830 0.3324 0.0678 62942TIP3 H298890 5.891 6.005 12.860 -0.3487 -1.4287 0.0723 62943TIP3 OH298891 4.533 8.854 11.214 -0.3959 -0.1166 -0.5444 62943TIP3 H198892 4.485 8.878 11.294 0.3444 1.3319 -0.5024 62943TIP3 H298893 4.619 8.827 11.245 -0.1461 0.3317 -0.8325 62944TIP3 OH298894 9.580 10.081 8.494 -0.0179 -0.1913 -0.6103 62944TIP3 H198895 9.565 10.174 8.476 -0.4400 -0.0497 0.4232 62944TIP3 H298896 9.497 10.050 8.532 0.3008 -0.8597 -0.4419 62945TIP3 OH298897 0.810 3.412 10.073 0.6140 0.4786 -0.7801 62945TIP3 H198898 0.806 3.317 10.074 0.0683 0.4962 0.3549 62945TIP3 H298899 0.789 3.436 9.983 -1.7805 -0.4000 -0.5339 62946TIP3 OH298900 6.538 2.413 8.862 0.0709 -0.1837 -0.0968 62946TIP3 H198901 6.494 2.336 8.899 0.5001 -0.4230 -0.0782 62946TIP3 H298902 6.602 2.438 8.928 0.4440 -0.2630 -0.4260 62947TIP3 OH298903 6.633 7.951 10.439 0.2303 -0.4752 0.2471 62947TIP3 H198904 6.563 7.954 10.504 -0.3913 2.1850 -0.4470 62947TIP3 H298905 6.705 7.906 10.483 -0.8434 -0.4867 2.0682 62948TIP3 OH298906 2.715 10.681 10.833 -0.2081 0.2018 -0.2022 62948TIP3 H198907 2.682 10.593 10.855 -0.0217 -0.2190 -1.4801 62948TIP3 H298908 2.808 10.678 10.855 -0.2656 0.1813 0.0429 62949TIP3 OH298909 6.812 6.235 12.301 0.8117 0.2408 0.6030 62949TIP3 H198910 6.901 6.246 12.334 0.8610 1.3558 0.1206 62949TIP3 H298911 6.760 6.212 12.378 1.3288 0.6215 1.0690 62950TIP3 OH298912 8.061 2.527 13.453 0.7048 -0.2745 -0.2574 62950TIP3 H198913 8.047 2.449 13.507 1.4084 -0.8941 -0.9254 62950TIP3 H298914 7.974 2.563 13.438 0.1510 -1.9778 -1.4236 62951TIP3 OH298915 9.582 7.889 9.053 -0.8113 -0.3116 -0.5275 62951TIP3 H198916 9.652 7.859 9.111 -0.1871 -0.8217 -1.5193 62951TIP3 H298917 9.506 7.837 9.079 -0.3799 -0.9787 -0.5631 62952TIP3 OH298918 3.895 7.103 9.510 0.3562 -0.1084 0.0342 62952TIP3 H198919 3.978 7.129 9.469 -0.1021 -0.6477 -1.2820 62952TIP3 H298920 3.920 7.040 9.578 0.9248 -1.6272 -1.5156 62953TIP3 OH298921 7.272 9.693 12.201 -0.4825 0.1199 -0.3690 62953TIP3 H198922 7.236 9.727 12.119 -0.3481 -0.9273 -0.8849 62953TIP3 H298923 7.241 9.602 12.205 0.0268 -0.0283 0.4273 62954TIP3 OH298924 4.037 1.158 10.273 0.4387 -0.2360 -0.0372 62954TIP3 H198925 4.049 1.122 10.361 -0.3180 -1.0926 -0.2607 62954TIP3 H298926 4.091 1.236 10.270 -0.4818 0.5051 1.6224 62955TIP3 OH298927 7.447 1.892 11.374 0.1768 0.0152 -0.6375 62955TIP3 H198928 7.535 1.921 11.350 -0.2205 0.4749 -1.6037 62955TIP3 H298929 7.430 1.935 11.457 0.6001 0.4916 -0.7860 62956TIP3 OH298930 4.291 3.491 13.984 -0.7724 -0.0753 -0.1686 62956TIP3 H198931 4.251 3.550 13.921 0.6587 0.6565 -0.4233 62956TIP3 H298932 4.308 3.410 13.935 -1.2106 -0.1142 -0.2586 62957TIP3 OH298933 5.608 11.427 11.496 -0.2760 -0.3512 -0.1068 62957TIP3 H198934 5.674 11.436 11.565 -2.1607 -0.4986 1.8089 62957TIP3 H298935 5.598 11.332 11.486 -1.2613 -0.3448 0.7138 62958TIP3 OH298936 8.562 8.675 15.708 0.0911 -0.1814 0.3428 62958TIP3 H198937 8.567 8.771 15.704 -0.5076 -0.1515 0.2342 62958TIP3 H298938 8.505 8.651 15.635 0.9001 -0.6894 -0.1389 62959TIP3 OH298939 8.097 6.498 10.395 0.3995 0.1266 -0.2849 62959TIP3 H198940 8.145 6.566 10.349 0.3542 1.0589 0.9664 62959TIP3 H298941 8.162 6.432 10.417 0.6219 0.1951 -0.7459 62960TIP3 OH298942 10.411 10.308 9.086 -0.4139 -0.2982 -0.5048 62960TIP3 H198943 10.358 10.238 9.122 -1.7822 0.8597 -0.1983 62960TIP3 H298944 10.424 10.369 9.158 -1.0496 0.8003 -1.2864 62961TIP3 OH298945 4.803 8.527 7.600 0.1060 0.0289 0.1371 62961TIP3 H198946 4.805 8.600 7.662 -1.3296 -1.2815 1.8514 62961TIP3 H298947 4.789 8.450 7.655 -1.4408 -1.1982 -1.8335 62962TIP3 OH298948 5.796 0.338 11.056 0.3558 -0.1854 -0.3771 62962TIP3 H198949 5.779 0.406 11.122 0.8281 1.2321 -1.6777 62962TIP3 H298950 5.783 0.255 11.104 0.1350 0.7918 1.3438 62963TIP3 OH298951 11.553 5.214 8.686 -0.1766 -0.1697 -0.3891 62963TIP3 H198952 11.624 5.248 8.741 -0.4376 1.6922 -1.1298 62963TIP3 H298953 11.473 5.235 8.734 -0.2988 -0.7264 -0.3484 62964TIP3 OH298954 1.084 10.219 8.738 -0.2315 0.2345 0.1112 62964TIP3 H198955 1.083 10.124 8.743 -2.0715 0.1523 -1.0289 62964TIP3 H298956 1.081 10.248 8.829 0.4709 -0.7750 0.4787 62965TIP3 OH298957 9.900 3.303 11.271 -0.2798 -0.4672 -0.1368 62965TIP3 H198958 9.888 3.308 11.366 0.0250 0.8847 -0.1416 62965TIP3 H298959 9.818 3.339 11.236 -0.2320 -0.5887 -0.3703 62966TIP3 OH298960 8.014 10.981 9.701 -0.5037 -0.5096 -0.3992 62966TIP3 H198961 7.952 11.002 9.770 0.6298 3.1537 -0.2577 62966TIP3 H298962 7.961 10.942 9.632 -2.4437 -0.1371 0.8047 62967TIP3 OH298963 7.426 7.247 12.014 0.2422 -0.8637 0.3800 62967TIP3 H198964 7.389 7.332 12.039 1.0532 -0.2686 -0.3537 62967TIP3 H298965 7.354 7.185 12.025 -0.3232 -0.1057 1.0712 62968TIP3 OH298966 6.863 10.988 9.361 -0.1304 -0.0780 -0.2461 62968TIP3 H198967 6.941 10.941 9.390 -0.1876 0.3351 0.5861 62968TIP3 H298968 6.824 10.931 9.295 0.4334 -0.6594 -0.0836 62969TIP3 OH298969 11.225 4.483 14.651 0.1066 0.0556 0.4700 62969TIP3 H198970 11.208 4.436 14.733 -0.7165 2.4011 1.7499 62969TIP3 H298971 11.314 4.517 14.662 -0.1716 0.7554 0.6302 62970TIP3 OH298972 5.240 0.045 9.839 -0.3813 -0.2199 1.1778 62970TIP3 H198973 5.294 0.124 9.847 2.6047 -1.8213 -1.0867 62970TIP3 H298974 5.177 0.066 9.770 0.5583 0.1209 0.4037 62971TIP3 OH298975 7.288 3.918 11.542 0.5499 0.3963 -0.3104 62971TIP3 H198976 7.371 3.967 11.542 0.8938 -0.1814 -0.3424 62971TIP3 H298977 7.236 3.960 11.611 1.4959 -0.2684 0.8512 62972TIP3 OH298978 6.664 5.468 9.496 0.1392 0.7414 -0.7072 62972TIP3 H198979 6.699 5.556 9.510 -0.0962 0.6993 0.2142 62972TIP3 H298980 6.588 5.482 9.439 -0.2491 1.2121 -0.0858 62973TIP3 OH298981 6.418 4.593 12.802 -0.0707 -0.3767 -0.0761 62973TIP3 H198982 6.386 4.637 12.881 0.4814 3.2756 -1.6980 62973TIP3 H298983 6.486 4.534 12.834 -2.2572 -1.7484 2.4624 62974TIP3 OH298984 7.249 7.433 13.045 0.0073 -0.3792 -0.9026 62974TIP3 H198985 7.339 7.453 13.023 -0.0689 -0.0597 -0.9246 62974TIP3 H298986 7.209 7.404 12.962 -0.1948 0.5145 -1.1266 62975TIP3 OH298987 8.682 3.790 11.909 0.6620 0.4627 0.5032 62975TIP3 H198988 8.633 3.767 11.830 -0.0833 0.8497 0.8331 62975TIP3 H298989 8.642 3.736 11.978 0.1954 1.3135 0.9133 62976TIP3 OH298990 11.230 3.725 8.460 -0.5200 -0.0580 0.1750 62976TIP3 H198991 11.168 3.775 8.513 -0.5921 0.1979 -0.1507 62976TIP3 H298992 11.235 3.639 8.503 1.3754 0.9397 2.1257 62977TIP3 OH298993 0.907 1.823 13.810 0.1410 0.2401 -0.2293 62977TIP3 H198994 0.912 1.799 13.903 -0.9383 0.8933 0.0193 62977TIP3 H298995 0.893 1.918 13.811 0.1908 0.2599 -1.0639 62978TIP3 OH298996 4.394 9.299 13.822 0.1576 -0.1555 0.1098 62978TIP3 H198997 4.350 9.327 13.902 0.6927 1.8326 -0.2409 62978TIP3 H298998 4.450 9.226 13.850 -0.3588 -0.1009 1.3499 62979TIP3 OH298999 10.391 4.081 11.504 0.0734 0.3461 0.0524 62979TIP3 H199000 10.478 4.058 11.471 -0.3568 0.4808 -1.2555 62979TIP3 H299001 10.405 4.161 11.556 0.5647 1.1220 -1.2266 62980TIP3 OH299002 8.438 2.825 11.356 -0.2192 -0.0015 0.2208 62980TIP3 H199003 8.471 2.780 11.277 0.0860 -1.8851 1.3505 62980TIP3 H299004 8.490 2.788 11.427 -1.2508 0.8444 1.4460 62981TIP3 OH299005 6.208 3.142 14.405 0.4101 0.1330 0.4811 62981TIP3 H199006 6.219 3.217 14.464 0.1299 -0.6516 1.5547 62981TIP3 H299007 6.235 3.175 14.320 3.7331 0.4788 1.5275 62982TIP3 OH299008 11.008 6.780 10.292 0.3884 0.2909 0.0074 62982TIP3 H199009 10.948 6.759 10.221 1.2344 -1.6896 -0.1699 62982TIP3 H299010 10.970 6.738 10.369 0.6621 0.4782 0.2454 62983TIP3 OH299011 3.495 5.243 12.628 -0.6956 -0.4180 -0.6814 62983TIP3 H199012 3.509 5.243 12.722 -0.5754 0.3502 -0.6941 62983TIP3 H299013 3.582 5.243 12.590 -0.7317 -1.6974 -0.8142 62984TIP3 OH299014 5.333 1.577 9.737 0.0431 -0.0136 -0.0515 62984TIP3 H199015 5.311 1.619 9.820 1.2403 -1.1750 0.8813 62984TIP3 H299016 5.267 1.508 9.728 0.1324 -0.1200 0.1092 62985TIP3 OH299017 3.177 7.820 13.556 0.0585 0.3461 -0.3062 62985TIP3 H199018 3.082 7.822 13.545 -0.2620 -0.7347 1.7951 62985TIP3 H299019 3.204 7.739 13.512 -0.2319 -0.2066 0.5131 62986TIP3 OH299020 4.388 11.239 8.638 -0.1231 0.3138 0.0024 62986TIP3 H199021 4.327 11.180 8.681 -1.4225 1.3878 -0.3021 62986TIP3 H299022 4.355 11.246 8.548 1.8589 -0.9772 -0.9019 62987TIP3 OH299023 5.513 9.305 11.481 0.0889 -0.1071 -0.0300 62987TIP3 H199024 5.566 9.367 11.532 -1.0397 -0.6738 1.9364 62987TIP3 H299025 5.427 9.306 11.524 -1.0487 -0.3737 -2.1718 62988TIP3 OH299026 9.032 4.030 12.554 0.3179 0.3960 -0.2406 62988TIP3 H199027 9.084 4.090 12.500 -1.1020 1.8108 -0.1026 62988TIP3 H299028 9.095 3.994 12.617 1.5781 0.2886 -1.5021 62989TIP3 OH299029 10.110 8.995 10.551 -0.0443 0.1704 0.0525 62989TIP3 H199030 10.049 9.046 10.497 0.3855 -0.2671 -0.8596 62989TIP3 H299031 10.089 8.904 10.532 1.3848 0.0117 -0.8559 62990TIP3 OH299032 6.988 10.706 10.450 0.8902 -0.2739 -0.2124 62990TIP3 H199033 6.921 10.774 10.458 0.2696 -0.9355 0.3871 62990TIP3 H299034 7.038 10.730 10.372 0.4260 0.6398 -0.2383 62991TIP3 OH299035 1.349 1.075 14.589 0.3487 -0.5487 0.1680 62991TIP3 H199036 1.361 0.988 14.628 -0.8057 -0.8184 -0.0326 62991TIP3 H299037 1.336 1.058 14.496 -0.5460 -0.2329 0.2242 62992TIP3 OH299038 10.502 3.664 11.137 -0.4221 -0.4601 0.1254 62992TIP3 H199039 10.469 3.753 11.130 -0.9028 -0.7184 -1.3375 62992TIP3 H299040 10.537 3.658 11.226 0.3283 1.4085 -0.0082 62993TIP3 OH299041 0.068 1.804 13.945 0.4610 -0.0698 -0.4148 62993TIP3 H199042 0.023 1.888 13.937 -1.8021 -1.1581 0.0004 62993TIP3 H299043 0.143 1.811 13.886 -0.3150 1.8144 -1.2661 62994TIP3 OH299044 5.730 10.392 12.833 -0.6331 -0.0150 -0.0782 62994TIP3 H199045 5.812 10.401 12.882 -0.9697 -2.3808 1.0470 62994TIP3 H299046 5.734 10.461 12.768 2.4309 -0.2548 -0.2966 62995TIP3 OH299047 11.020 0.779 14.895 0.0498 -0.2955 0.1723 62995TIP3 H199048 11.081 0.849 14.919 1.8831 -1.9804 0.7043 62995TIP3 H299049 11.074 0.700 14.892 -2.1804 -1.9822 1.0865 62996TIP3 OH299050 4.382 5.634 7.326 -0.6173 -0.0650 0.0471 62996TIP3 H199051 4.391 5.703 7.260 0.7531 0.2046 0.4846 62996TIP3 H299052 4.463 5.638 7.376 -1.4638 -0.5129 1.5284 62997TIP3 OH299053 4.926 8.420 10.772 -0.0131 -0.0878 0.1078 62997TIP3 H199054 4.896 8.510 10.766 -0.9198 -0.4393 -1.3323 62997TIP3 H299055 5.018 8.423 10.744 0.3439 0.5297 1.2731 62998TIP3 OH299056 7.312 9.018 9.805 -0.3257 0.1758 0.4758 62998TIP3 H199057 7.393 9.007 9.855 -0.5072 -0.0829 0.7210 62998TIP3 H299058 7.293 8.930 9.770 -0.4450 0.2567 0.3367 62999TIP3 OH299059 9.317 7.410 13.464 0.4289 0.5251 0.7630 62999TIP3 H199060 9.325 7.316 13.482 0.2037 -0.0272 -1.6721 62999TIP3 H299061 9.379 7.426 13.394 -2.3616 1.2250 -1.7669 63000TIP3 OH299062 11.002 2.324 10.468 0.6464 -0.5987 0.8307 63000TIP3 H199063 11.037 2.335 10.380 2.0280 0.8851 1.5198 63000TIP3 H299064 10.982 2.231 10.475 0.1587 -0.6866 -1.1507 63001TIP3 OH299065 4.036 8.067 8.717 -0.7649 0.1707 -0.3135 63001TIP3 H199066 3.978 8.036 8.648 -1.2551 -2.2867 1.1078 63001TIP3 H299067 4.103 7.999 8.725 0.4948 1.4097 0.2625 63002TIP3 OH299068 4.216 11.380 13.777 0.3770 0.5594 -0.0503 63002TIP3 H199069 4.179 11.312 13.834 1.2528 -0.4219 -0.6152 63002TIP3 H299070 4.262 11.439 13.837 0.4564 0.0942 0.3525 63003TIP3 OH299071 4.656 1.088 13.138 0.0772 -0.2983 0.1688 63003TIP3 H199072 4.734 1.080 13.192 -0.5778 -0.2657 1.1388 63003TIP3 H299073 4.687 1.073 13.049 1.0843 -0.9003 0.6018 63004TIP3 OH299074 4.765 6.916 12.127 0.0314 0.1881 -0.4846 63004TIP3 H199075 4.809 6.963 12.197 -1.8257 -0.5630 1.3098 63004TIP3 H299076 4.811 6.832 12.121 -0.2920 -0.0695 0.4506 63005TIP3 OH299077 6.740 6.714 11.096 0.5683 -0.4584 -0.0532 63005TIP3 H199078 6.831 6.729 11.125 0.6670 -1.2055 0.0483 63005TIP3 H299079 6.747 6.644 11.031 0.0362 -0.7450 0.1864 63006TIP3 OH299080 9.960 1.286 15.446 0.7463 -0.0551 -0.4804 63006TIP3 H199081 9.929 1.283 15.537 -0.7099 -0.4452 -0.9504 63006TIP3 H299082 9.934 1.201 15.409 -0.7287 0.9257 -1.8460 63007TIP3 OH299083 10.863 7.066 13.672 0.0623 0.4168 0.5804 63007TIP3 H199084 10.926 7.137 13.688 -0.9256 1.5718 -0.4273 63007TIP3 H299085 10.835 7.038 13.759 1.3616 0.4196 1.0266 63008TIP3 OH299086 5.519 1.427 9.276 0.0401 -0.8046 -0.2457 63008TIP3 H199087 5.594 1.375 9.247 1.0586 0.6168 -0.2499 63008TIP3 H299088 5.523 1.507 9.224 -1.4068 -0.6331 -0.1328 63009TIP3 OH299089 5.470 6.312 15.029 -0.5620 -0.7086 -0.0627 63009TIP3 H199090 5.467 6.224 15.067 -2.5104 0.0365 1.7499 63009TIP3 H299091 5.533 6.360 15.083 -1.7363 -0.2238 0.9159 63010TIP3 OH299092 10.872 10.029 13.307 0.1631 0.1832 0.2075 63010TIP3 H199093 10.802 9.994 13.362 -0.2376 -0.3705 -0.6281 63010TIP3 H299094 10.934 10.069 13.369 1.1630 -2.8594 1.3537 63011TIP3 OH299095 9.341 7.663 12.440 -0.7764 -0.0915 -0.2802 63011TIP3 H199096 9.352 7.733 12.375 -0.8126 1.2299 1.0824 63011TIP3 H299097 9.250 7.673 12.469 -1.4271 -2.0225 -1.4975 63012TIP3 OH299098 0.757 2.588 9.527 -0.0193 -0.1775 -0.1748 63012TIP3 H199099 0.849 2.611 9.539 -0.3577 0.5609 1.2276 63012TIP3 H299100 0.734 2.622 9.440 1.4024 -1.7396 -1.2276 63013TIP3 OH299101 1.748 2.402 14.265 -0.0654 0.4521 0.5585 63013TIP3 H199102 1.716 2.492 14.275 1.5600 1.1763 -0.3968 63013TIP3 H299103 1.793 2.402 14.181 1.1837 -0.8894 1.1867 63014TIP3 OH299104 11.487 8.189 11.292 -0.1504 -0.3203 -0.6140 63014TIP3 H199105 11.474 8.283 11.280 0.0352 0.2923 2.8398 63014TIP3 H299106 11.533 8.160 11.214 1.1470 2.7801 -1.1074 63015TIP3 OH299107 9.111 7.460 14.289 0.0509 -0.5060 -0.1128 63015TIP3 H199108 9.068 7.433 14.208 -1.2671 0.1929 0.3169 63015TIP3 H299109 9.202 7.433 14.278 0.6429 2.0227 -3.0547 63016TIP3 OH299110 5.504 9.590 12.750 -0.3222 0.4959 0.3475 63016TIP3 H199111 5.538 9.501 12.742 -2.5048 -0.6040 2.2130 63016TIP3 H299112 5.571 9.645 12.708 0.6095 -2.0571 -1.7944 63017TIP3 OH299113 8.438 6.147 15.190 0.0781 -0.3298 0.0080 63017TIP3 H199114 8.519 6.191 15.212 -0.1866 0.2657 -0.1912 63017TIP3 H299115 8.458 6.095 15.112 0.6291 -1.2890 0.7696 63018TIP3 OH299116 6.930 0.573 13.736 -0.4408 -0.0011 -0.1796 63018TIP3 H199117 6.892 0.572 13.824 -0.6426 -0.6146 -0.2679 63018TIP3 H299118 6.918 0.484 13.704 -0.0812 0.1370 -0.7086 63019TIP3 OH299119 9.459 6.765 8.560 0.5261 0.1611 0.0488 63019TIP3 H199120 9.375 6.809 8.544 0.3850 0.4711 1.5383 63019TIP3 H299121 9.524 6.821 8.517 -0.0048 -0.0987 -1.1445 63020TIP3 OH299122 8.411 9.856 11.007 0.1143 0.4433 -0.0959 63020TIP3 H199123 8.477 9.866 10.939 -2.9418 -0.6678 -3.5658 63020TIP3 H299124 8.332 9.895 10.970 -1.9512 -0.9105 2.5218 63021TIP3 OH299125 8.894 3.534 9.100 0.5418 0.5249 0.6569 63021TIP3 H199126 8.954 3.585 9.154 1.0180 -0.3959 1.0362 63021TIP3 H299127 8.929 3.541 9.012 0.6367 0.8106 0.7156 63022TIP3 OH299128 7.908 4.454 9.057 -0.0490 0.0894 0.0263 63022TIP3 H199129 7.928 4.537 9.099 0.1834 -0.3709 0.8537 63022TIP3 H299130 7.838 4.416 9.111 0.2788 -0.5245 0.0242 63023TIP3 OH299131 1.254 4.129 6.973 -0.0127 0.8538 -0.4989 63023TIP3 H199132 1.161 4.122 6.956 -0.3188 2.0293 0.5575 63023TIP3 H299133 1.271 4.223 6.981 0.8838 0.6091 1.0877 63024TIP3 OH299134 9.652 4.862 11.312 0.0095 -0.3073 0.0888 63024TIP3 H199135 9.588 4.878 11.241 -0.3357 -0.3514 0.3867 63024TIP3 H299136 9.699 4.784 11.284 -0.8482 -0.9515 0.4066 63025TIP3 OH299137 4.655 2.453 12.384 -0.1755 -0.2069 0.7523 63025TIP3 H199138 4.720 2.524 12.386 0.2769 -0.4711 -1.3783 63025TIP3 H299139 4.702 2.376 12.416 0.3844 -0.2473 -0.1300 63026TIP3 OH299140 7.003 7.120 14.229 -0.8466 -0.0924 0.1296 63026TIP3 H199141 7.037 7.069 14.303 -0.3217 -1.0681 -0.7499 63026TIP3 H299142 7.034 7.072 14.152 -4.5401 -1.3481 -0.7906 63027TIP3 OH299143 3.786 1.579 8.135 -0.3979 -0.1741 0.5683 63027TIP3 H199144 3.812 1.644 8.071 -1.6102 -0.1198 0.1026 63027TIP3 H299145 3.754 1.629 8.210 -0.6897 -0.2276 0.4816 63028TIP3 OH299146 9.513 0.054 9.558 -0.1823 -0.1634 0.2350 63028TIP3 H199147 9.456 0.081 9.486 0.9391 0.2532 -0.5343 63028TIP3 H299148 9.545 0.137 9.595 1.8482 -0.3417 -0.9660 63029TIP3 OH299149 8.909 6.148 14.178 -0.3270 0.0332 -0.0480 63029TIP3 H199150 8.929 6.067 14.225 -0.0046 0.7642 1.1244 63029TIP3 H299151 8.835 6.186 14.225 -1.7645 -0.4966 -1.7584 63030TIP3 OH299152 5.516 2.635 14.179 0.4032 -0.1821 -0.0754 63030TIP3 H199153 5.553 2.661 14.095 0.7368 -0.8104 -0.1246 63030TIP3 H299154 5.555 2.696 14.242 0.0847 0.3458 -0.3785 63031TIP3 OH299155 9.354 5.520 12.888 -0.3362 0.0820 0.3675 63031TIP3 H199156 9.272 5.566 12.905 -1.2293 -1.4065 0.2560 63031TIP3 H299157 9.362 5.520 12.793 -0.5348 -0.2946 0.3469 63032TIP3 OH299158 6.000 3.332 11.109 0.1477 -0.1331 -0.1657 63032TIP3 H199159 6.015 3.410 11.056 -1.1903 -0.0547 -0.4560 63032TIP3 H299160 6.086 3.311 11.145 0.7226 0.8817 -0.8914 63033TIP3 OH299161 9.039 2.335 13.834 -0.5154 0.1336 0.6777 63033TIP3 H199162 9.121 2.321 13.880 -0.5768 -0.4862 0.6095 63033TIP3 H299163 9.016 2.249 13.799 -1.5734 0.1422 1.3329 63034TIP3 OH299164 1.671 3.380 15.184 0.0592 0.1565 0.1637 63034TIP3 H199165 1.727 3.429 15.124 -1.0627 1.7040 0.3293 63034TIP3 H299166 1.705 3.401 15.271 -0.7321 1.0693 0.2620 63035TIP3 OH299167 9.695 7.756 8.696 0.0226 0.7834 0.3070 63035TIP3 H199168 9.762 7.719 8.639 -0.0783 1.7256 -0.4588 63035TIP3 H299169 9.700 7.704 8.776 0.3388 -0.4193 -0.4589 63036TIP3 OH299170 3.083 9.918 9.749 -0.3179 -0.0776 0.1839 63036TIP3 H199171 3.142 9.953 9.682 -2.6114 1.6131 -1.0813 63036TIP3 H299172 3.054 9.834 9.713 -0.7760 0.3610 -0.4951 63037TIP3 OH299173 2.754 1.106 13.631 -0.3397 0.1292 0.2764 63037TIP3 H199174 2.660 1.114 13.617 -0.2958 0.6866 0.2735 63037TIP3 H299175 2.774 1.170 13.700 0.3707 1.5655 -1.1821 63038TIP3 OH299176 7.384 6.537 11.282 0.0501 0.1332 -0.3771 63038TIP3 H199177 7.398 6.461 11.225 0.6286 0.2224 -0.3591 63038TIP3 H299178 7.290 6.556 11.274 0.0535 -0.0907 -1.0041 63039TIP3 OH299179 6.328 4.504 13.906 0.2539 -0.2640 -0.3605 63039TIP3 H199180 6.266 4.576 13.896 -0.2912 -0.9251 -2.1108 63039TIP3 H299181 6.286 4.445 13.969 -0.5500 -0.3213 -0.9303 63040TIP3 OH299182 10.586 4.858 7.815 0.0562 -0.5892 0.6935 63040TIP3 H199183 10.601 4.769 7.849 -1.6789 -1.2962 -0.2503 63040TIP3 H299184 10.593 4.848 7.720 -2.3286 -0.2527 0.4104 63041TIP3 OH299185 0.871 8.070 12.581 -0.3225 -0.4399 0.4747 63041TIP3 H199186 0.858 8.104 12.493 0.7843 0.0202 0.4736 63041TIP3 H299187 0.785 8.077 12.623 -0.6635 0.1002 -0.3050 63042TIP3 OH299188 10.774 5.658 12.829 0.2624 0.1487 0.5959 63042TIP3 H199189 10.850 5.705 12.794 -0.2445 0.6240 0.1291 63042TIP3 H299190 10.796 5.645 12.921 0.3200 1.5165 0.8036 63043TIP3 OH299191 4.478 9.180 8.793 -0.1266 -0.1093 0.5973 63043TIP3 H199192 4.548 9.116 8.782 -1.0636 -1.0388 -0.2067 63043TIP3 H299193 4.429 9.150 8.869 -0.0520 0.1465 0.7461 63044TIP3 OH299194 3.054 8.354 12.877 -0.2159 -0.0997 -0.2479 63044TIP3 H199195 3.099 8.284 12.924 -1.1525 -0.5243 0.0295 63044TIP3 H299196 3.075 8.433 12.927 2.0511 0.1037 -1.3725 63045TIP3 OH299197 0.099 2.496 8.759 0.3596 -0.2627 0.5451 63045TIP3 H199198 0.090 2.441 8.837 2.3520 -0.4757 0.6927 63045TIP3 H299199 0.101 2.586 8.793 -3.1860 0.0293 0.2780 63046TIP3 OH299200 10.342 3.994 12.038 -0.6040 -0.2262 0.3352 63046TIP3 H199201 10.329 4.068 11.979 -0.7324 0.3557 1.0777 63046TIP3 H299202 10.430 3.962 12.017 -0.3745 0.4090 0.3007 63047TIP3 OH299203 0.736 5.895 8.996 0.0994 0.0335 -0.0224 63047TIP3 H199204 0.810 5.935 8.950 0.6485 -1.4105 -0.4578 63047TIP3 H299205 0.666 5.959 8.989 0.8314 0.7636 -0.9911 63048TIP3 OH299206 5.224 2.861 10.175 -0.1669 0.2179 0.5650 63048TIP3 H199207 5.174 2.846 10.256 0.6765 0.8875 1.2316 63048TIP3 H299208 5.261 2.776 10.153 -1.9099 -0.3910 -0.1762 63049TIP3 OH299209 10.401 10.696 10.222 -1.0880 0.1059 -0.2951 63049TIP3 H199210 10.495 10.677 10.218 -0.8823 1.1582 -0.8883 63049TIP3 H299211 10.370 10.679 10.133 -1.8950 -2.1575 0.3304 63050TIP3 OH299212 2.318 0.118 12.065 -0.5292 0.2585 -0.5856 63050TIP3 H199213 2.282 0.206 12.075 1.5651 1.4064 -2.3416 63050TIP3 H299214 2.359 0.100 12.150 0.3070 1.6308 -0.6625 63051TIP3 OH299215 10.381 1.761 14.828 -0.1204 -0.7583 -0.2610 63051TIP3 H199216 10.300 1.807 14.848 -0.3650 -1.8687 1.4922 63051TIP3 H299217 10.352 1.676 14.793 0.3082 -0.4799 -1.3277 63052TIP3 OH299218 0.466 3.435 9.876 0.0175 -0.2300 0.5213 63052TIP3 H199219 0.414 3.375 9.822 2.6647 -1.2235 -1.1141 63052TIP3 H299220 0.469 3.392 9.962 0.2644 -1.4892 -0.0881 63053TIP3 OH299221 0.948 5.395 12.715 -0.5298 0.6669 -0.5059 63053TIP3 H199222 0.950 5.301 12.694 -0.9050 0.4877 0.2083 63053TIP3 H299223 0.957 5.439 12.631 -0.6176 -0.0129 -0.8794 63054TIP3 OH299224 9.406 1.335 13.922 0.5692 -0.0527 -0.1756 63054TIP3 H199225 9.490 1.315 13.962 0.8278 -1.1900 -1.2482 63054TIP3 H299226 9.345 1.273 13.961 0.2784 0.5651 0.3688 63055TIP3 OH299227 11.514 10.821 10.171 0.6089 0.6839 -0.0011 63055TIP3 H199228 11.444 10.867 10.217 -0.7764 -2.2631 1.1293 63055TIP3 H299229 11.585 10.815 10.235 0.4423 0.4967 0.1681 63056TIP3 OH299230 10.940 11.370 9.939 0.0403 -0.0935 -0.6107 63056TIP3 H199231 10.923 11.456 9.977 0.5670 -0.1562 -0.2252 63056TIP3 H299232 10.967 11.388 9.849 2.0686 0.2995 0.0271 63057TIP3 OH299233 2.032 2.830 12.521 -0.2670 0.3675 -0.1260 63057TIP3 H199234 2.002 2.789 12.440 -1.1982 0.4990 0.1333 63057TIP3 H299235 1.951 2.858 12.564 0.1008 -0.8477 1.4548 63058TIP3 OH299236 5.533 1.846 12.950 -0.2197 0.6219 -0.0168 63058TIP3 H199237 5.598 1.901 12.907 -0.3929 0.1648 -0.8993 63058TIP3 H299238 5.451 1.894 12.942 -0.1651 0.7651 0.2590 63059TIP3 OH299239 7.047 9.767 14.097 -0.1813 0.3368 0.2618 63059TIP3 H199240 7.005 9.689 14.059 0.9522 -0.1583 -0.0346 63059TIP3 H299241 7.129 9.733 14.133 0.0283 1.3007 0.6996 63060TIP3 OH299242 8.205 1.376 11.122 -0.4331 0.3650 0.0820 63060TIP3 H199243 8.162 1.295 11.095 -0.3475 0.4394 -0.2839 63060TIP3 H299244 8.270 1.392 11.054 -1.3471 1.4558 -0.5560 63061TIP3 OH299245 0.117 9.067 10.164 0.3759 0.5414 0.3069 63061TIP3 H199246 0.188 9.058 10.101 0.5819 1.7464 0.3356 63061TIP3 H299247 0.073 8.982 10.162 0.8739 0.2767 -0.8455 63062TIP3 OH299248 7.946 11.171 10.892 0.4869 -0.3174 -0.2459 63062TIP3 H199249 7.862 11.155 10.936 -0.0749 -0.0699 -1.2192 63062TIP3 H299250 8.010 11.167 10.963 -0.1030 -2.4707 0.2424 63063TIP3 OH299251 5.105 4.133 8.761 -0.1599 0.1240 0.5209 63063TIP3 H199252 5.116 4.146 8.855 -0.1859 -0.4561 0.6093 63063TIP3 H299253 5.013 4.152 8.745 0.0748 1.2575 0.4263 63064TIP3 OH299254 0.778 4.182 13.386 -0.0424 -0.3231 0.1775 63064TIP3 H199255 0.718 4.231 13.330 0.1648 0.6809 0.8019 63064TIP3 H299256 0.847 4.245 13.407 0.7892 -1.2118 0.1523 63065TIP3 OH299257 5.133 2.437 12.137 0.3694 -0.4782 0.1011 63065TIP3 H199258 5.210 2.494 12.133 -0.0821 0.1431 0.2389 63065TIP3 H299259 5.061 2.494 12.164 -0.5031 -0.6855 -1.6243 63066TIP3 OH299260 8.022 9.916 14.164 -0.8019 -0.0025 -0.6185 63066TIP3 H199261 8.082 9.861 14.114 0.9784 1.7414 -0.5364 63066TIP3 H299262 8.013 9.996 14.111 -0.1883 1.2130 1.0195 63067TIP3 OH299263 3.758 11.316 12.152 0.1567 0.1943 -0.0335 63067TIP3 H199264 3.697 11.245 12.131 2.3084 -1.6749 -0.4656 63067TIP3 H299265 3.713 11.368 12.217 -2.0333 -0.8350 -0.6245 63068TIP3 OH299266 5.607 9.823 13.088 0.1186 0.2254 0.5047 63068TIP3 H199267 5.660 9.851 13.162 0.8865 -0.5412 0.2601 63068TIP3 H299268 5.534 9.885 13.086 1.4751 1.8940 0.2800 63069TIP3 OH299269 9.219 7.216 8.458 0.2920 0.5685 0.4812 63069TIP3 H199270 9.179 7.186 8.540 0.1327 0.7685 0.4788 63069TIP3 H299271 9.313 7.212 8.475 0.2846 -0.1402 0.4045 63070TIP3 OH299272 2.505 2.997 13.415 0.3726 0.5082 0.0126 63070TIP3 H199273 2.415 3.020 13.439 0.0141 -0.7294 -0.0689 63070TIP3 H299274 2.539 3.074 13.371 -0.6141 1.0373 0.1581 63071TIP3 OH299275 7.357 6.521 14.165 -0.0089 0.1138 -0.5020 63071TIP3 H199276 7.270 6.499 14.133 -0.3980 0.6745 0.1439 63071TIP3 H299277 7.407 6.542 14.087 -0.9457 1.4852 -0.7548 63072TIP3 OH299278 6.608 4.423 9.859 -1.1557 0.6590 0.8961 63072TIP3 H199279 6.578 4.504 9.817 0.1405 1.4392 1.3731 63072TIP3 H299280 6.671 4.453 9.924 -1.6803 -0.6642 2.0522 63073TIP3 OH299281 9.837 8.977 11.471 0.3626 -0.5121 0.6973 63073TIP3 H199282 9.761 8.989 11.414 0.1719 -1.4393 0.7268 63073TIP3 H299283 9.864 9.065 11.497 -1.4489 -0.2144 1.6824 63074TIP3 OH299284 10.838 3.500 11.362 -0.5542 -1.0355 -0.1624 63074TIP3 H199285 10.806 3.413 11.386 0.7474 -1.5412 -0.1969 63074TIP3 H299286 10.886 3.487 11.280 -1.0155 -0.1386 -0.5919 63075TIP3 OH299287 6.721 5.315 14.992 0.5425 0.0677 -0.0217 63075TIP3 H199288 6.644 5.368 15.014 0.3459 -0.2051 -0.0422 63075TIP3 H299289 6.743 5.342 14.903 -0.2109 -0.6377 -0.4405 63076TIP3 OH299290 1.406 9.240 11.959 0.0635 -0.0187 0.1924 63076TIP3 H199291 1.417 9.183 11.883 2.1227 -1.3723 1.4080 63076TIP3 H299292 1.432 9.327 11.928 -0.4245 -0.2748 -0.9739 63077TIP3 OH299293 6.590 9.115 13.819 -0.3971 0.2460 0.1665 63077TIP3 H199294 6.525 9.045 13.824 1.2573 -1.4037 -0.3446 63077TIP3 H299295 6.660 9.079 13.765 0.4331 2.3901 -0.2728 63078TIP3 OH299296 8.412 5.135 13.651 0.3072 0.7465 -0.2551 63078TIP3 H199297 8.469 5.212 13.650 -0.7244 1.5538 0.4070 63078TIP3 H299298 8.327 5.170 13.678 -0.0420 -0.7349 0.6001 63079TIP3 OH299299 5.155 1.111 9.434 -0.3243 -0.2085 -0.3336 63079TIP3 H199300 5.209 1.077 9.363 0.6205 -0.7959 0.6286 63079TIP3 H299301 5.127 1.198 9.405 0.3135 -0.3082 -1.2704 63080TIP3 OH299302 9.603 7.913 10.974 0.0740 -0.6461 -0.1325 63080TIP3 H199303 9.669 7.914 11.044 -0.1471 -0.5601 0.0804 63080TIP3 H299304 9.608 8.001 10.936 -0.8910 -0.1543 0.8261 63081TIP3 OH299305 7.913 8.993 10.181 0.1897 0.2402 -0.0327 63081TIP3 H199306 7.933 8.900 10.193 0.4091 0.0825 -1.5217 63081TIP3 H299307 7.819 8.995 10.164 -0.1056 0.4588 1.4677 63082TIP3 OH299308 3.858 3.227 13.757 -0.1630 0.0492 -0.2995 63082TIP3 H199309 3.897 3.270 13.681 0.6755 0.6462 0.4519 63082TIP3 H299310 3.784 3.283 13.781 1.1568 1.3660 0.9178 63083TIP3 OH299311 11.238 8.804 8.422 -0.0724 0.3589 -0.2773 63083TIP3 H199312 11.175 8.876 8.416 -0.2928 0.1295 -0.7205 63083TIP3 H299313 11.299 8.820 8.350 0.3994 0.5998 0.1728 63084TIP3 OH299314 7.658 7.022 14.374 0.6414 -0.2326 -0.1571 63084TIP3 H199315 7.649 7.117 14.384 0.4957 -0.2842 0.1901 63084TIP3 H299316 7.747 7.003 14.404 0.5792 -0.2423 0.0188 63085TIP3 OH299317 5.646 8.161 11.883 0.2062 -0.6815 0.1715 63085TIP3 H199318 5.594 8.233 11.846 0.0698 -1.4827 -1.2369 63085TIP3 H299319 5.663 8.189 11.973 1.2630 1.7100 -0.6920 63086TIP3 OH299320 5.501 5.949 11.423 -0.5248 0.4571 -0.0783 63086TIP3 H199321 5.517 5.870 11.474 2.2349 -0.8571 -2.6332 63086TIP3 H299322 5.409 5.943 11.398 -0.8250 -1.0223 1.2657 63087TIP3 OH299323 5.162 0.461 15.249 -0.2715 -0.1219 0.0634 63087TIP3 H199324 5.200 0.452 15.336 -0.2922 0.0688 0.0913 63087TIP3 H299325 5.085 0.515 15.261 0.3880 0.9199 -0.2553 63088TIP3 OH299326 6.475 9.852 11.370 0.0339 -0.0134 0.2575 63088TIP3 H199327 6.473 9.779 11.308 -0.8367 0.3016 -0.0974 63088TIP3 H299328 6.430 9.819 11.447 -1.3783 0.4848 -0.3114 63089TIP3 OH299329 7.056 4.306 11.796 -0.1721 0.4098 -0.0926 63089TIP3 H199330 7.041 4.401 11.789 -0.6818 0.2169 -2.8563 63089TIP3 H299331 6.969 4.270 11.812 0.0537 0.3808 1.1771 63090TIP3 OH299332 1.712 5.268 10.067 -0.6105 -0.4623 0.3707 63090TIP3 H199333 1.784 5.225 10.021 -0.8004 -1.8699 1.3207 63090TIP3 H299334 1.721 5.240 10.158 0.0599 2.6426 1.3893 63091TIP3 OH299335 8.859 7.569 14.431 0.0015 0.1404 0.3948 63091TIP3 H199336 8.803 7.508 14.382 0.3799 1.0708 -1.2970 63091TIP3 H299337 8.944 7.563 14.388 0.4712 0.7166 1.2181 63092TIP3 OH299338 7.171 3.904 14.144 -0.0996 -0.0240 0.5771 63092TIP3 H199339 7.101 3.840 14.130 1.5126 -1.2749 -2.7456 63092TIP3 H299340 7.132 3.988 14.119 -0.6423 -0.5730 -0.4529 63093TIP3 OH299341 4.262 7.298 12.127 0.6350 0.7883 0.0731 63093TIP3 H199342 4.266 7.265 12.217 1.7308 -2.6241 -1.0670 63093TIP3 H299343 4.354 7.307 12.100 0.5072 -2.5564 -1.9809 63094TIP3 OH299344 0.137 5.666 9.718 -0.2383 0.8468 0.5210 63094TIP3 H199345 0.090 5.703 9.793 -0.7329 1.5813 -0.1400 63094TIP3 H299346 0.230 5.685 9.736 -0.5471 5.2584 -1.1610 63095TIP3 OH299347 1.517 0.117 12.063 -0.0552 -0.0456 -0.4273 63095TIP3 H199348 1.564 0.087 11.985 0.3610 0.5589 -0.4151 63095TIP3 H299349 1.577 0.179 12.105 -1.1643 1.3465 -0.8272 63096TIP3 OH299350 9.682 0.675 11.432 -0.2366 0.0705 0.0919 63096TIP3 H199351 9.638 0.661 11.516 -2.0718 0.8376 -0.6825 63096TIP3 H299352 9.766 0.714 11.455 -0.3311 -0.5719 1.6067 63097TIP3 OH299353 9.421 1.763 11.722 0.3779 -0.3689 0.2842 63097TIP3 H199354 9.343 1.739 11.771 -0.9388 1.0295 -1.0209 63097TIP3 H299355 9.390 1.824 11.656 2.6630 0.6329 0.0348 63098TIP3 OH299356 6.797 4.230 11.904 -0.3903 -1.1238 -0.1468 63098TIP3 H199357 6.761 4.164 11.963 2.0187 -1.5506 0.9761 63098TIP3 H299358 6.768 4.203 11.817 -0.8703 -2.6856 0.4633 63099TIP3 OH299359 0.472 3.219 12.271 0.2873 0.6288 0.4270 63099TIP3 H199360 0.486 3.313 12.257 -0.8514 0.8611 0.7695 63099TIP3 H299361 0.558 3.186 12.298 0.5852 1.6765 0.8185 63100TIP3 OH299362 9.915 6.666 8.711 0.2851 -0.5762 -0.0225 63100TIP3 H199363 9.909 6.698 8.621 0.5896 -1.6732 -0.4493 63100TIP3 H299364 9.993 6.611 8.712 -1.6318 -3.4995 -0.0485 63101TIP3 OH299365 2.986 4.441 14.178 -0.6352 -0.2178 0.1236 63101TIP3 H199366 2.947 4.357 14.201 -0.4529 -0.2175 0.4418 63101TIP3 H299367 3.081 4.426 14.184 -0.5782 -0.2521 -0.7528 63102TIP3 OH299368 1.028 7.376 7.950 -0.3023 -1.0252 0.5189 63102TIP3 H199369 0.990 7.304 8.001 0.2481 -1.1987 0.6981 63102TIP3 H299370 1.109 7.339 7.915 -0.6623 -0.8965 -0.4723 63103TIP3 OH299371 10.902 3.784 11.093 0.4592 -0.5010 0.4641 63103TIP3 H199372 10.845 3.808 11.020 0.5664 0.3543 0.6500 63103TIP3 H299373 10.849 3.799 11.171 0.4254 -1.1858 0.5817 63104TIP3 OH299374 4.665 8.521 13.752 0.2111 -0.5013 -0.0875 63104TIP3 H199375 4.735 8.470 13.710 -0.1079 -1.7721 0.8801 63104TIP3 H299376 4.700 8.610 13.755 1.0150 -0.7466 -1.3105 63105TIP3 OH299377 5.161 6.133 15.508 -0.7099 0.2938 -0.5179 63105TIP3 H199378 5.166 6.062 15.571 -0.6111 -2.7226 -3.6532 63105TIP3 H299379 5.251 6.148 15.481 -0.7564 1.5232 -0.0502 63106TIP3 OH299380 9.075 9.217 13.942 -0.4542 -0.2217 0.0264 63106TIP3 H199381 9.138 9.198 14.011 -0.0699 -0.8681 -0.4842 63106TIP3 H299382 8.990 9.217 13.986 -0.2762 -1.2261 0.3960 63107TIP3 OH299383 1.937 2.526 13.638 -0.5872 -0.6863 -0.6903 63107TIP3 H199384 1.876 2.453 13.641 -0.6678 -0.6244 1.8267 63107TIP3 H299385 1.896 2.590 13.579 -2.0934 -1.3741 -0.4309 63108TIP3 OH299386 10.998 6.430 9.778 0.3369 -0.0513 0.1399 63108TIP3 H199387 11.005 6.388 9.864 -1.1011 -1.2312 -0.2859 63108TIP3 H299388 10.905 6.430 9.758 0.2239 3.3420 0.0482 63109TIP3 OH299389 3.388 6.124 15.107 -0.0647 -0.3064 0.1613 63109TIP3 H199390 3.298 6.092 15.117 -0.0011 -0.0306 2.1652 63109TIP3 H299391 3.442 6.055 15.146 0.6520 -0.6140 -1.3133 63110TIP3 OH299392 7.923 4.638 12.985 -0.1463 -0.3560 0.3064 63110TIP3 H199393 7.921 4.641 13.081 0.5948 -0.1269 0.3204 63110TIP3 H299394 7.943 4.728 12.959 -1.6466 -0.1115 -0.1212 63111TIP3 OH299395 4.384 5.641 14.010 0.1150 -0.3282 0.3462 63111TIP3 H199396 4.399 5.585 13.933 -2.1238 0.2010 -0.5604 63111TIP3 H299397 4.291 5.631 14.028 -0.4122 3.1187 0.0960 63112TIP3 OH299398 10.543 3.884 14.738 0.2268 0.6383 -0.3941 63112TIP3 H199399 10.467 3.897 14.795 0.4975 -1.0355 0.3903 63112TIP3 H299400 10.614 3.930 14.782 0.5812 -1.1556 0.9927 63113TIP3 OH299401 3.066 7.729 11.374 0.0133 0.6987 -0.2077 63113TIP3 H199402 3.144 7.682 11.406 -0.5041 -0.2582 -0.3418 63113TIP3 H299403 3.088 7.753 11.284 -0.5293 -1.1710 -0.8712 63114TIP3 OH299404 9.079 2.653 10.008 -0.4998 0.2484 -0.1839 63114TIP3 H199405 9.034 2.666 9.924 -0.5270 -1.3689 -0.4412 63114TIP3 H299406 9.171 2.637 9.984 0.4410 3.8639 0.3489 63115TIP3 OH299407 0.832 7.197 13.908 0.2846 0.4195 0.1168 63115TIP3 H199408 0.741 7.170 13.920 0.7751 -1.0149 0.8154 63115TIP3 H299409 0.827 7.278 13.856 -1.2782 -0.7255 -1.6333 63116TIP3 OH299410 3.680 10.233 9.197 -0.3741 -0.3530 -0.3994 63116TIP3 H199411 3.651 10.301 9.257 0.2691 1.8102 -2.3838 63116TIP3 H299412 3.762 10.266 9.160 -0.7053 -1.5603 -2.3998 63117TIP3 OH299413 7.624 4.723 12.199 -0.8037 -0.7925 -0.0466 63117TIP3 H199414 7.701 4.729 12.256 -1.4980 1.8262 0.7201 63117TIP3 H299415 7.552 4.705 12.259 -1.3474 0.6494 -0.2467 63118TIP3 OH299416 8.685 8.848 15.174 -0.3653 0.5851 -0.1179 63118TIP3 H199417 8.721 8.936 15.184 -0.9240 0.7844 0.2155 63118TIP3 H299418 8.735 8.809 15.103 2.9664 -0.4109 2.4994 63119TIP3 OH299419 9.180 7.178 9.647 -0.2455 -0.5788 0.1032 63119TIP3 H199420 9.099 7.144 9.685 0.1651 0.8068 2.4482 63119TIP3 H299421 9.152 7.243 9.584 -0.9584 -1.3017 -0.3495 63120TIP3 OH299422 6.598 4.275 14.751 -0.0205 0.3651 0.2270 63120TIP3 H199423 6.670 4.223 14.787 -0.4859 -0.9015 -0.6037 63120TIP3 H299424 6.610 4.271 14.657 -1.1078 0.2509 0.0819 63121TIP3 OH299425 3.311 2.096 12.216 0.3066 -0.3744 0.1393 63121TIP3 H199426 3.296 2.179 12.262 0.8961 -0.3305 0.2664 63121TIP3 H299427 3.321 2.122 12.124 1.2845 -0.1902 0.2763 63122TIP3 OH299428 10.258 9.425 10.607 0.1759 -0.4016 -0.0654 63122TIP3 H199429 10.296 9.495 10.554 -0.2743 -0.1722 -0.0916 63122TIP3 H299430 10.217 9.366 10.543 2.3669 -1.8829 -0.2569 63123TIP3 OH299431 4.610 7.893 11.897 0.6742 -0.2636 -0.0821 63123TIP3 H199432 4.684 7.938 11.937 -0.3869 0.0181 1.6440 63123TIP3 H299433 4.536 7.952 11.907 0.1865 -0.4731 -1.9111 63124TIP3 OH299434 10.631 10.416 10.881 -0.0326 -0.3699 0.6865 63124TIP3 H199435 10.544 10.452 10.896 -1.1439 -2.2572 -0.7594 63124TIP3 H299436 10.662 10.390 10.968 -0.4183 1.3151 1.3559 63125TIP3 OH299437 10.700 2.079 11.534 -0.6808 -0.0672 -0.2413 63125TIP3 H199438 10.701 2.005 11.472 -1.3911 -0.7461 0.5383 63125TIP3 H299439 10.777 2.064 11.589 -0.0373 0.5476 -0.9424 63126TIP3 OH299440 11.379 9.516 8.681 0.3365 -0.0509 -0.5166 63126TIP3 H199441 11.388 9.602 8.721 1.8668 -0.0489 -0.8205 63126TIP3 H299442 11.361 9.457 8.754 -1.4854 0.5966 -0.3881 63127TIP3 OH299443 8.105 11.299 11.114 0.1398 0.2995 -0.1200 63127TIP3 H199444 8.111 11.330 11.204 -0.4107 1.0134 -0.3097 63127TIP3 H299445 8.071 11.375 11.065 1.4563 0.2822 -1.1230 63128TIP3 OH299446 10.592 3.636 10.860 0.5220 -0.0623 -0.6008 63128TIP3 H199447 10.579 3.637 10.955 1.0253 0.4927 -0.5301 63128TIP3 H299448 10.587 3.544 10.836 0.5818 -0.2277 -0.0006 63129TIP3 OH299449 7.784 7.294 13.468 0.2313 -0.4377 -0.2705 63129TIP3 H199450 7.826 7.381 13.474 -0.2261 -0.2814 1.0714 63129TIP3 H299451 7.691 7.313 13.468 0.0972 -0.9505 1.2063 63130TIP3 OH299452 9.293 6.934 13.825 0.0381 -0.2922 0.3771 63130TIP3 H199453 9.287 6.846 13.789 -1.0851 -0.8750 1.9019 63130TIP3 H299454 9.213 6.945 13.876 -1.2378 2.6425 -1.9356 63131TIP3 OH299455 0.135 2.549 14.366 0.3733 -0.0720 -0.3284 63131TIP3 H199456 0.086 2.473 14.399 1.5149 -1.0483 -0.7961 63131TIP3 H299457 0.226 2.530 14.388 0.7553 0.8787 -1.0214 63132TIP3 OH299458 9.937 3.513 13.928 -0.4474 -0.0770 -0.0011 63132TIP3 H199459 10.006 3.579 13.929 2.1590 -2.5840 0.5618 63132TIP3 H299460 9.895 3.520 14.014 1.1726 -0.4355 0.8526 63133TIP3 OH299461 2.444 9.233 10.972 0.0836 0.6846 -0.2677 63133TIP3 H199462 2.429 9.169 10.902 -0.3899 -0.1963 0.6129 63133TIP3 H299463 2.484 9.182 11.042 0.0912 1.4540 0.2943 63134TIP3 OH299464 1.863 4.295 13.385 0.2047 -0.1131 0.0546 63134TIP3 H199465 1.790 4.317 13.327 -0.7214 -1.6703 0.5539 63134TIP3 H299466 1.851 4.352 13.461 0.3930 0.6811 -0.4994 63135TIP3 OH299467 4.509 3.101 15.229 0.7117 0.1047 -0.3471 63135TIP3 H199468 4.535 3.090 15.138 -0.2241 -1.3715 -0.4771 63135TIP3 H299469 4.500 3.195 15.241 0.9254 0.3173 -1.7580 63136TIP3 OH299470 2.417 8.780 14.934 0.4560 0.0846 -0.3454 63136TIP3 H199471 2.494 8.820 14.893 1.1802 0.6358 1.4491 63136TIP3 H299472 2.385 8.846 14.996 0.5522 -1.3435 1.3383 63137TIP3 OH299473 2.824 7.620 13.622 0.4014 0.6102 0.0633 63137TIP3 H199474 2.903 7.570 13.602 -0.5414 -0.8569 -0.2378 63137TIP3 H299475 2.810 7.606 13.716 0.7591 1.2732 0.2179 63138TIP3 OH299476 11.127 1.365 8.343 0.0700 0.1653 -0.1549 63138TIP3 H199477 11.152 1.349 8.434 -1.6413 -1.5630 0.0648 63138TIP3 H299478 11.205 1.345 8.292 0.2183 -1.7747 0.7451 63139TIP3 OH299479 2.692 6.018 15.152 0.1490 0.5820 -1.0140 63139TIP3 H199480 2.717 5.941 15.101 0.7641 0.6974 -0.8949 63139TIP3 H299481 2.602 6.001 15.179 0.2187 -0.0101 -1.1449 63140TIP3 OH299482 6.022 9.964 9.502 -0.1692 0.3962 0.4097 63140TIP3 H199483 6.103 9.947 9.551 -0.0930 0.2010 0.2177 63140TIP3 H299484 6.033 10.053 9.468 0.6427 -0.1663 -0.9001 63141TIP3 OH299485 5.535 5.183 14.212 -0.5580 0.1414 0.4031 63141TIP3 H199486 5.560 5.230 14.132 1.2555 0.2627 0.9831 63141TIP3 H299487 5.441 5.194 14.218 -0.4795 1.8085 -0.6711 63142TIP3 OH299488 10.030 11.328 11.155 -0.3036 0.3482 -0.2222 63142TIP3 H199489 9.963 11.340 11.088 0.1363 1.0146 -0.5538 63142TIP3 H299490 10.029 11.409 11.205 0.4156 0.4685 -0.3863 63143TIP3 OH299491 5.083 4.200 15.288 -0.3739 1.2043 0.7041 63143TIP3 H199492 4.995 4.220 15.256 -0.1841 -0.1334 -0.7579 63143TIP3 H299493 5.114 4.283 15.326 -0.6221 2.9944 -2.6476 63144TIP3 OH299494 1.307 0.183 11.407 0.0321 0.2921 0.3398 63144TIP3 H199495 1.265 0.161 11.324 -0.9820 1.7800 0.4342 63144TIP3 H299496 1.241 0.232 11.456 0.8107 -0.0574 1.8071 63145TIP3 OH299497 0.399 7.305 11.737 -0.2258 -0.1049 -0.0162 63145TIP3 H199498 0.412 7.290 11.831 1.7138 -0.5134 -0.3024 63145TIP3 H299499 0.304 7.314 11.727 -0.3789 1.8584 2.2500 63146TIP3 OH299500 6.980 5.597 10.976 -0.2986 -0.2393 0.2141 63146TIP3 H199501 6.932 5.610 11.058 0.4248 0.1386 0.5890 63146TIP3 H299502 7.030 5.517 10.990 -0.4720 -0.3908 -0.0135 63147TIP3 OH299503 5.189 6.726 14.598 0.4047 -0.1669 0.4819 63147TIP3 H199504 5.180 6.773 14.681 2.8545 -0.0455 0.7467 63147TIP3 H299505 5.180 6.793 14.531 -1.3364 -0.2279 0.5938 63148TIP3 OH299506 8.380 3.895 9.715 -0.0097 -0.0663 0.6151 63148TIP3 H199507 8.297 3.941 9.721 0.1066 -0.0465 2.9757 63148TIP3 H299508 8.370 3.836 9.640 -3.1256 -1.9179 2.3242 63149TIP3 OH299509 0.373 5.038 12.611 -0.3772 -0.5930 0.0360 63149TIP3 H199510 0.387 5.120 12.659 1.6966 -1.0832 0.3462 63149TIP3 H299511 0.429 5.045 12.535 0.8066 -2.2205 0.7135 63150TIP3 OH299512 8.864 1.723 12.327 -0.6404 0.1829 0.2859 63150TIP3 H199513 8.821 1.781 12.264 1.2033 0.4794 -0.7541 63150TIP3 H299514 8.899 1.651 12.275 -0.3134 -0.3197 1.1644 63151TIP3 OH299515 0.956 8.352 13.566 -0.0815 -0.1354 -0.2983 63151TIP3 H199516 0.878 8.312 13.604 0.8614 -2.2411 -0.4766 63151TIP3 H299517 0.955 8.325 13.474 0.1856 0.9399 -0.6381 63152TIP3 OH299518 2.035 11.098 12.914 -0.3625 0.2809 -0.0933 63152TIP3 H199519 2.052 11.101 12.820 3.7311 -2.1896 0.3332 63152TIP3 H299520 1.991 11.014 12.927 -1.5258 0.9177 0.1854 63153TIP3 OH299521 5.039 6.320 10.189 -0.3241 -0.2021 -0.5205 63153TIP3 H199522 5.004 6.259 10.253 0.9415 -0.3096 0.1027 63153TIP3 H299523 5.092 6.267 10.131 -1.4232 -0.0956 -1.6586 63154TIP3 OH299524 2.942 0.417 14.364 0.1297 0.0929 -0.1556 63154TIP3 H199525 2.867 0.359 14.369 -0.8956 1.4306 0.7493 63154TIP3 H299526 3.018 0.360 14.372 -0.8453 -1.0538 1.4585 63155TIP3 OH299527 9.868 10.516 11.347 -0.6723 -0.1245 -0.1634 63155TIP3 H199528 9.939 10.551 11.293 0.7798 1.1593 2.3910 63155TIP3 H299529 9.857 10.580 11.417 -1.5937 -2.2552 1.7843 63156TIP3 OH299530 8.630 6.856 11.838 0.5806 0.0486 -0.5028 63156TIP3 H199531 8.603 6.891 11.923 1.2463 -0.7578 0.0565 63156TIP3 H299532 8.670 6.931 11.794 -0.9388 0.8113 -0.6559 63157TIP3 OH299533 4.483 1.302 12.600 -0.4911 -0.1474 0.7613 63157TIP3 H199534 4.479 1.397 12.608 1.2623 -0.0323 0.5895 63157TIP3 H299535 4.459 1.285 12.509 -0.8232 0.1258 0.7970 63158TIP3 OH299536 0.612 1.015 13.053 -0.0348 0.1263 0.1960 63158TIP3 H199537 0.526 1.057 13.052 -0.0176 0.1627 -0.3895 63158TIP3 H299538 0.624 0.986 13.143 -0.7987 -0.1607 0.2099 63159TIP3 OH299539 7.791 6.549 8.459 -0.0436 -0.3872 -0.0567 63159TIP3 H199540 7.859 6.539 8.393 -0.8554 -1.3693 -0.7733 63159TIP3 H299541 7.838 6.547 8.542 1.2041 2.5975 -0.5678 63160TIP3 OH299542 2.010 4.383 8.755 -0.2615 0.2662 0.0160 63160TIP3 H199543 2.005 4.292 8.726 0.7920 0.4316 -0.7583 63160TIP3 H299544 2.003 4.378 8.850 -2.4970 -0.4115 -0.1105 63161TIP3 OH299545 10.629 8.883 11.382 -0.4078 -0.7002 0.2851 63161TIP3 H199546 10.586 8.848 11.305 -0.3961 1.1190 -0.6022 63161TIP3 H299547 10.560 8.885 11.449 -1.5061 1.1824 -0.8057 63162TIP3 OH299548 5.148 9.973 12.591 0.1841 -0.0024 0.0207 63162TIP3 H199549 5.130 9.934 12.677 -0.5925 0.9507 0.3152 63162TIP3 H299550 5.067 10.020 12.570 -0.0514 -1.1174 -1.7471 63163TIP3 OH299551 5.526 7.223 14.242 0.2701 0.0417 0.4036 63163TIP3 H199552 5.485 7.266 14.317 0.1170 -0.3369 0.5374 63163TIP3 H299553 5.465 7.153 14.218 1.1729 -1.0013 1.0621 63164TIP3 OH299554 4.106 11.108 13.200 -0.1706 -0.1393 -0.2188 63164TIP3 H199555 4.141 11.020 13.212 -1.0495 -0.2114 2.2056 63164TIP3 H299556 4.182 11.160 13.170 1.0555 -1.1256 1.0421 63165TIP3 OH299557 1.280 4.417 8.879 0.4133 0.0834 0.2723 63165TIP3 H199558 1.201 4.455 8.842 0.5819 0.8430 0.6684 63165TIP3 H299559 1.335 4.397 8.803 0.2417 0.4527 0.0470 63166TIP3 OH299560 11.446 11.530 11.714 0.0631 -0.3798 -0.0668 63166TIP3 H199561 11.469 11.466 11.647 -0.8135 -1.0408 0.2382 63166TIP3 H299562 11.388 11.592 11.669 1.9297 0.9729 -0.6937 63167TIP3 OH299563 11.308 4.634 12.799 0.0872 -0.6324 -0.9317 63167TIP3 H199564 11.260 4.695 12.743 1.4673 0.0080 -1.4667 63167TIP3 H299565 11.266 4.641 12.885 0.4317 1.3819 -0.8776 63168TIP3 OH299566 6.717 6.965 10.920 -0.5492 -0.4832 -0.5835 63168TIP3 H199567 6.733 6.888 10.975 -0.1323 -0.9884 -1.3989 63168TIP3 H299568 6.758 6.944 10.836 1.8634 1.6667 -0.0666 63169TIP3 OH299569 10.847 6.381 10.369 -0.1797 -0.5537 -0.5272 63169TIP3 H199570 10.899 6.449 10.411 -0.3194 1.7964 -3.7997 63169TIP3 H299571 10.911 6.318 10.338 0.1967 -0.4940 0.1035 63170TIP3 OH299572 0.199 1.777 15.145 0.1079 -0.3525 0.7043 63170TIP3 H199573 0.196 1.841 15.216 0.1099 -1.1928 1.4833 63170TIP3 H299574 0.107 1.763 15.123 0.0911 -0.3260 0.7565 63171TIP3 OH299575 9.395 3.938 8.656 0.1001 -0.2795 -0.5358 63171TIP3 H199576 9.362 3.912 8.742 0.8995 -3.3869 -1.0238 63171TIP3 H299577 9.444 3.861 8.625 0.2919 0.9002 -3.5487 63172TIP3 OH299578 8.991 6.322 8.881 0.3060 0.0930 -0.0849 63172TIP3 H199579 8.991 6.365 8.795 -0.7107 1.0495 0.3721 63172TIP3 H299580 8.981 6.229 8.861 -0.4495 0.3494 -0.9906 63173TIP3 OH299581 3.066 9.608 9.941 -0.5016 -0.2041 0.4425 63173TIP3 H199582 3.034 9.684 9.989 -0.6885 0.5477 -0.8238 63173TIP3 H299583 3.161 9.609 9.955 -0.4420 0.5550 0.0525 63174TIP3 OH299584 2.071 7.051 14.630 -0.1273 0.1853 -0.0821 63174TIP3 H199585 2.104 7.074 14.716 1.1037 1.2823 -0.8128 63174TIP3 H299586 2.120 6.973 14.605 -1.2514 -0.7790 0.6249 63175TIP3 OH299587 9.742 3.977 12.500 0.6290 -0.8009 0.4876 63175TIP3 H199588 9.828 3.965 12.540 0.6319 -0.5413 0.5615 63175TIP3 H299589 9.759 4.032 12.423 0.3799 0.1309 1.0933 63176TIP3 OH299590 6.302 4.512 9.574 0.7643 -0.0521 0.2678 63176TIP3 H199591 6.269 4.585 9.522 0.8004 0.4305 0.9094 63176TIP3 H299592 6.380 4.546 9.617 -0.4289 0.2670 2.3228 63177TIP3 OH299593 0.501 5.410 10.947 0.2935 -0.0620 0.2484 63177TIP3 H199594 0.423 5.375 10.904 -1.0092 3.8778 -0.9495 63177TIP3 H299595 0.567 5.415 10.878 0.1450 0.7898 0.1697 63178TIP3 OH299596 9.722 10.779 7.411 0.5966 -0.5600 -0.0585 63178TIP3 H199597 9.751 10.836 7.482 0.2710 1.9945 -1.8037 63178TIP3 H299598 9.627 10.772 7.422 0.6306 -0.7078 0.1341 63179TIP3 OH299599 8.291 7.903 11.594 0.3519 0.1713 -0.0726 63179TIP3 H199600 8.304 7.997 11.591 1.6143 0.0542 0.8533 63179TIP3 H299601 8.225 7.885 11.527 -1.0408 1.8750 0.7675 63180TIP3 OH299602 10.469 8.427 11.608 0.1163 0.9978 0.1064 63180TIP3 H199603 10.391 8.375 11.631 0.6189 0.8971 1.6907 63180TIP3 H299604 10.438 8.487 11.540 -1.3604 0.9809 0.7159 63181TIP3 OH299605 4.568 4.033 11.431 0.0255 -0.4175 -0.3724 63181TIP3 H199606 4.494 4.060 11.485 0.7914 0.7133 0.1466 63181TIP3 H299607 4.549 4.070 11.345 -0.5509 -1.0984 -0.5496 63182TIP3 OH299608 1.139 5.724 11.134 0.1319 -0.0013 -0.4844 63182TIP3 H199609 1.147 5.711 11.040 -0.1225 1.5066 -0.7436 63182TIP3 H299610 1.065 5.785 11.144 1.8181 2.0152 0.4643 63183TIP3 OH299611 10.677 5.425 10.922 -0.1102 -0.0788 -0.2759 63183TIP3 H199612 10.664 5.368 10.847 -1.2472 -1.7728 1.1094 63183TIP3 H299613 10.628 5.505 10.901 1.8775 0.6789 -2.4419 63184TIP3 OH299614 9.601 3.303 8.769 0.0073 0.0188 0.1125 63184TIP3 H199615 9.578 3.248 8.844 0.8549 -1.4550 -0.6555 63184TIP3 H299616 9.553 3.264 8.696 -1.4333 1.9081 -0.0228 63185TIP3 OH299617 0.854 7.436 13.770 -0.6567 -0.0754 -0.1112 63185TIP3 H199618 0.855 7.443 13.674 -0.6486 -0.7440 -0.1628 63185TIP3 H299619 0.892 7.519 13.800 0.7427 -0.4598 -0.7270 63186TIP3 OH299620 0.579 10.133 12.471 -0.0101 -0.1545 0.3154 63186TIP3 H199621 0.636 10.096 12.403 -1.9390 0.2099 -1.6154 63186TIP3 H299622 0.594 10.077 12.547 0.8763 -1.7653 -0.9612 63187TIP3 OH299623 3.176 3.281 9.725 -0.0214 -0.2575 -0.5084 63187TIP3 H199624 3.269 3.261 9.714 0.0682 0.1547 -0.5105 63187TIP3 H299625 3.132 3.218 9.667 0.3100 0.1744 -1.2494 63188TIP3 OH299626 5.856 5.165 7.687 -0.2327 0.4025 -0.5906 63188TIP3 H199627 5.766 5.187 7.663 -1.6413 -2.5326 1.3698 63188TIP3 H299628 5.863 5.189 7.779 -0.5562 -3.0948 0.4850 63189TIP3 OH299629 8.759 2.960 15.070 -0.2560 -0.1102 0.3205 63189TIP3 H199630 8.778 2.961 15.164 -0.3628 0.1545 0.3411 63189TIP3 H299631 8.820 3.023 15.032 -0.2914 -0.1305 0.2290 63190TIP3 OH299632 0.028 7.362 14.488 0.4271 -0.3071 0.0138 63190TIP3 H199633 0.097 7.427 14.495 -1.4620 1.7391 0.4837 63190TIP3 H299634 0.049 7.298 14.556 1.5389 0.5351 0.5005 63191TIP3 OH299635 4.286 10.061 13.735 -0.2279 0.0998 0.1402 63191TIP3 H199636 4.282 10.086 13.643 2.4029 -0.0883 -0.1092 63191TIP3 H299637 4.358 9.998 13.740 -1.1631 -0.8973 2.1268 63192TIP3 OH299638 1.231 8.876 10.081 0.0514 0.3653 0.0164 63192TIP3 H199639 1.318 8.915 10.075 0.5478 -0.4593 1.4056 63192TIP3 H299640 1.240 8.807 10.147 -0.9838 -1.5832 -1.7449 63193TIP3 OH299641 0.859 4.570 14.981 -0.2087 -0.6915 -0.2507 63193TIP3 H199642 0.932 4.618 14.942 -0.9260 0.0062 -0.7575 63193TIP3 H299643 0.885 4.478 14.975 1.5015 -0.3801 1.3860 63194TIP3 OH299644 1.065 1.297 15.176 0.3088 -0.0715 0.0652 63194TIP3 H199645 1.088 1.210 15.144 -0.1666 0.2635 -1.2581 63194TIP3 H299646 1.146 1.330 15.215 0.9278 -0.5109 -0.7971 63195TIP3 OH299647 3.810 7.990 10.560 -0.2116 0.2929 -0.0566 63195TIP3 H199648 3.773 8.069 10.522 -2.6966 -0.6568 0.2037 63195TIP3 H299649 3.857 8.021 10.638 -0.6995 1.5581 -0.2357 63196TIP3 OH299650 0.781 5.493 12.159 -0.0758 0.2090 -0.1629 63196TIP3 H199651 0.818 5.506 12.072 0.7179 -0.6795 0.0281 63196TIP3 H299652 0.849 5.521 12.219 -0.2045 -0.1974 0.1796 63197TIP3 OH299653 8.204 9.910 8.770 -0.2442 -0.3152 0.0898 63197TIP3 H199654 8.233 9.932 8.681 0.7640 0.7408 0.6550 63197TIP3 H299655 8.245 9.826 8.789 -0.8957 -0.8115 -0.6230 63198TIP3 OH299656 1.604 7.045 8.427 -0.1550 -0.3262 0.1282 63198TIP3 H199657 1.649 7.035 8.510 1.2334 -2.5190 -0.8133 63198TIP3 H299658 1.522 6.996 8.437 0.2138 -0.9611 0.0781 63199TIP3 OH299659 1.372 7.547 8.272 0.6207 0.2600 -0.1058 63199TIP3 H199660 1.287 7.505 8.264 -0.7493 2.7493 0.4032 63199TIP3 H299661 1.380 7.603 8.195 1.6377 0.3574 0.0453 63200TIP3 OH299662 1.386 4.196 9.007 -0.4763 -0.0122 -0.6627 63200TIP3 H199663 1.402 4.131 8.939 0.8222 1.8589 -2.2638 63200TIP3 H299664 1.350 4.271 8.960 -1.3424 0.6717 1.0285 63201TIP3 OH299665 6.387 3.366 10.087 -0.2435 0.0111 0.1976 63201TIP3 H199666 6.455 3.301 10.106 0.1541 1.0961 2.9077 63201TIP3 H299667 6.305 3.317 10.095 0.0988 -0.6071 0.0389 63202TIP3 OH299668 0.112 9.439 9.021 -0.3187 -0.0736 0.1962 63202TIP3 H199669 0.062 9.366 8.984 -0.2749 0.2817 -0.5910 63202TIP3 H299670 0.062 9.467 9.097 -0.3286 -0.9306 0.5182 63203TIP3 OH299671 11.030 4.860 12.210 -0.1508 -0.0037 0.4495 63203TIP3 H199672 10.998 4.809 12.284 -0.2505 0.0934 0.4730 63203TIP3 H299673 11.091 4.801 12.165 -0.4351 -0.2204 0.3466 63204TIP3 OH299674 6.973 6.609 12.673 0.3310 0.0034 0.1937 63204TIP3 H199675 6.962 6.664 12.595 -1.9690 0.4501 0.7561 63204TIP3 H299676 7.053 6.560 12.656 -0.2856 -0.2135 -2.6392 63205TIP3 OH299677 5.952 5.704 13.427 0.5765 0.0739 -0.0159 63205TIP3 H199678 5.912 5.660 13.502 -0.1575 1.0325 0.1676 63205TIP3 H299679 5.933 5.647 13.352 -1.5908 0.7164 -0.0202 63206TIP3 OH299680 10.948 2.454 15.520 -0.1750 0.1990 0.2535 63206TIP3 H199681 11.020 2.490 15.468 0.6613 0.4382 1.5241 63206TIP3 H299682 10.896 2.403 15.458 -0.5478 2.3354 -1.3176 63207TIP3 OH299683 3.104 3.027 9.852 0.6133 0.0405 0.0286 63207TIP3 H199684 3.027 3.047 9.800 0.8485 -0.9890 -0.7575 63207TIP3 H299685 3.092 2.936 9.879 1.5220 -0.1246 -0.0640 63208TIP3 OH299686 0.920 3.151 11.641 0.4297 0.5702 -0.0005 63208TIP3 H199687 0.952 3.152 11.731 1.5912 -0.1571 -0.3722 63208TIP3 H299688 0.963 3.226 11.599 0.6792 0.3227 -0.1916 63209TIP3 OH299689 2.818 4.997 8.118 0.5774 -0.3029 0.1061 63209TIP3 H199690 2.779 4.919 8.156 -0.2320 0.1970 0.3144 63209TIP3 H299691 2.875 4.964 8.048 -0.5718 -1.0132 -0.5176 63210TIP3 OH299692 1.946 10.815 11.876 -0.2069 0.4434 0.4330 63210TIP3 H199693 2.019 10.820 11.937 0.8554 0.6418 -0.8178 63210TIP3 H299694 1.985 10.831 11.790 -1.4301 -1.1781 -0.4714 63211TIP3 OH299695 2.782 5.869 10.152 -0.4796 0.3347 -0.2602 63211TIP3 H199696 2.852 5.934 10.161 -1.8585 1.6780 1.5793 63211TIP3 H299697 2.766 5.838 10.241 -0.4183 -1.9921 -0.9956 63212TIP3 OH299698 9.795 7.105 13.804 -0.5478 -0.1946 -0.3769 63212TIP3 H199699 9.883 7.088 13.771 -0.3481 -0.6747 0.3720 63212TIP3 H299700 9.804 7.184 13.858 -1.0712 1.1909 -2.2056 63213TIP3 OH299701 4.864 1.282 11.233 -0.3589 0.1496 -0.4503 63213TIP3 H199702 4.802 1.214 11.208 -1.4351 1.0030 -0.2009 63213TIP3 H299703 4.933 1.236 11.281 0.1352 -1.0645 -2.2100 63214TIP3 OH299704 7.397 5.254 9.812 0.2371 0.4720 0.3257 63214TIP3 H199705 7.485 5.217 9.808 0.1493 0.3092 -0.1171 63214TIP3 H299706 7.407 5.344 9.783 0.5946 1.0821 2.1923 63215TIP3 OH299707 5.110 9.536 10.337 0.1796 -0.0502 0.1226 63215TIP3 H199708 5.134 9.446 10.358 1.4350 -0.1598 -1.5768 63215TIP3 H299709 5.046 9.529 10.267 -0.6827 0.3773 0.8470 63216TIP3 OH299710 2.429 4.175 12.417 -0.3098 -0.6468 0.1544 63216TIP3 H199711 2.370 4.107 12.450 -0.8914 -0.1946 0.0827 63216TIP3 H299712 2.370 4.249 12.396 0.1856 -0.4752 -0.6846 63217TIP3 OH299713 7.058 10.606 12.272 -0.6417 -0.0479 0.2162 63217TIP3 H199714 7.094 10.523 12.305 -1.2337 0.0096 1.0565 63217TIP3 H299715 7.019 10.646 12.349 -1.1963 0.5758 -0.3845 63218TIP3 OH299716 8.343 3.560 13.954 0.0535 0.2700 0.1050 63218TIP3 H199717 8.417 3.562 13.894 -1.0258 3.7401 -1.3923 63218TIP3 H299718 8.382 3.562 14.041 1.6678 -0.3377 -0.5687 63219TIP3 OH299719 5.461 3.444 13.071 0.2656 0.4263 -0.1669 63219TIP3 H199720 5.410 3.493 13.136 2.7558 1.0379 1.4967 63219TIP3 H299721 5.464 3.501 12.994 0.0099 1.2169 0.3991 63220TIP3 OH299722 7.239 8.845 13.838 -0.4805 0.2620 -0.2916 63220TIP3 H199723 7.225 8.909 13.769 0.4507 -0.1876 -0.9099 63220TIP3 H299724 7.193 8.882 13.914 -2.0435 0.4598 -1.2938 63221TIP3 OH299725 11.384 7.308 9.474 -0.6170 0.4815 0.0436 63221TIP3 H199726 11.395 7.309 9.379 0.6537 0.3186 0.1655 63221TIP3 H299727 11.465 7.268 9.507 -1.5787 -0.6264 1.1341 63222TIP3 OH299728 2.804 11.257 10.771 0.1419 -0.0587 -0.0004 63222TIP3 H199729 2.734 11.283 10.831 0.3733 -0.7994 0.6138 63222TIP3 H299730 2.844 11.339 10.743 -0.1848 0.3141 0.6017 63223TIP3 OH299731 7.909 1.414 14.096 0.0241 -0.1187 0.1078 63223TIP3 H199732 7.825 1.403 14.052 -0.6487 0.5855 1.1667 63223TIP3 H299733 7.958 1.334 14.074 -1.1428 -0.8213 -0.0399 63224TIP3 OH299734 6.240 8.382 8.887 -0.3294 0.2054 0.5447 63224TIP3 H199735 6.244 8.467 8.844 -1.5502 0.1376 0.2573 63224TIP3 H299736 6.331 8.360 8.906 0.0440 1.2950 0.0763 63225TIP3 OH299737 8.962 0.164 14.254 0.2434 -0.3912 -0.0462 63225TIP3 H199738 8.944 0.230 14.188 1.7102 -0.3202 -0.4079 63225TIP3 H299739 9.053 0.179 14.279 0.9376 -2.8336 -0.8141 63226TIP3 OH299740 5.166 4.070 10.833 -0.2094 -0.1973 -0.5957 63226TIP3 H199741 5.241 4.020 10.799 -0.0744 1.0719 -2.3051 63226TIP3 H299742 5.152 4.139 10.768 -1.9541 0.4847 0.4392 63227TIP3 OH299743 6.631 5.878 11.270 -0.5288 -0.1086 0.1131 63227TIP3 H199744 6.563 5.941 11.244 -0.7273 -0.6788 -0.7616 63227TIP3 H299745 6.608 5.855 11.360 0.6252 2.4978 1.1678 63228TIP3 OH299746 0.392 10.494 14.504 0.2990 0.5881 -0.7574 63228TIP3 H199747 0.434 10.576 14.529 1.8208 -0.5321 0.5823 63228TIP3 H299748 0.409 10.435 14.578 -0.5043 -1.0141 -1.7971 63229TIP3 OH299749 10.415 2.822 11.649 0.2572 0.4296 -0.5255 63229TIP3 H199750 10.387 2.910 11.624 1.4680 0.6914 -1.0692 63229TIP3 H299751 10.340 2.784 11.693 -1.0059 0.9943 -2.0947 63230TIP3 OH299752 1.270 3.503 11.796 0.1684 0.6010 0.7447 63230TIP3 H199753 1.340 3.563 11.769 -0.0785 -0.1066 -1.7060 63230TIP3 H299754 1.316 3.422 11.817 0.2883 0.8926 1.6268 63231TIP3 OH299755 8.116 10.842 8.584 -0.0433 0.4263 0.6928 63231TIP3 H199756 8.055 10.829 8.657 1.4581 -1.4001 1.7400 63231TIP3 H299757 8.202 10.826 8.623 0.9521 1.0446 -1.1497 63232TIP3 OH299758 10.342 9.855 13.746 -0.4565 0.0654 -0.0846 63232TIP3 H199759 10.353 9.760 13.748 0.0127 0.1233 0.4097 63232TIP3 H299760 10.360 9.883 13.836 -0.3456 0.6493 -0.2846 63233TIP3 OH299761 0.617 4.448 8.202 -0.0345 0.2080 0.0472 63233TIP3 H199762 0.606 4.418 8.112 -0.1810 1.1415 -0.2585 63233TIP3 H299763 0.689 4.511 8.198 -0.0474 0.2610 0.5765 63234TIP3 OH299764 2.189 9.405 7.998 0.0683 -0.4168 -0.4730 63234TIP3 H199765 2.165 9.383 8.089 -0.0231 0.5428 -0.2571 63234TIP3 H299766 2.252 9.337 7.973 -0.6582 -1.2756 -0.0406 63235TIP3 OH299767 0.340 6.394 11.353 -0.0972 -0.1590 0.1919 63235TIP3 H199768 0.362 6.485 11.375 0.3475 -0.7572 2.4179 63235TIP3 H299769 0.424 6.348 11.355 -0.6677 -1.1916 2.1758 63236TIP3 OH299770 4.560 3.079 10.035 -0.1029 0.3866 0.1029 63236TIP3 H199771 4.522 3.164 10.013 -1.6185 -0.8681 -2.5871 63236TIP3 H299772 4.655 3.092 10.028 -0.3086 1.8979 -0.0883 63237TIP3 OH299773 8.422 2.049 13.598 -0.2255 -0.0329 -1.0735 63237TIP3 H199774 8.492 2.110 13.570 -0.0578 -0.6010 -1.9282 63237TIP3 H299775 8.463 1.963 13.595 -0.0682 -0.1005 1.4245 63238TIP3 OH299776 2.167 4.926 11.689 -0.1563 0.0332 -0.0166 63238TIP3 H199777 2.252 4.968 11.680 -0.4427 0.8291 0.9127 63238TIP3 H299778 2.188 4.833 11.700 0.5700 0.1729 -0.1417 63239TIP3 OH299779 4.817 3.546 11.742 -0.2262 0.8833 0.2067 63239TIP3 H199780 4.857 3.504 11.665 -0.1052 0.0281 0.7145 63239TIP3 H299781 4.855 3.633 11.744 -0.7810 1.1841 -1.1145 63240TIP3 OH299782 10.514 5.159 11.183 -0.1000 0.5432 0.4653 63240TIP3 H199783 10.426 5.188 11.159 0.8690 2.6627 -0.8371 63240TIP3 H299784 10.541 5.219 11.252 -0.0361 -0.7986 1.6611 63241TIP3 OH299785 5.360 2.209 14.383 -0.0316 -0.1148 0.2097 63241TIP3 H199786 5.271 2.231 14.411 -0.1396 -0.5151 0.1945 63241TIP3 H299787 5.402 2.293 14.365 -0.7379 0.0293 -0.8118 63242TIP3 OH299788 9.807 3.101 13.499 -0.3564 0.0611 0.3274 63242TIP3 H199789 9.804 3.007 13.484 -0.3980 0.0539 0.3820 63242TIP3 H299790 9.786 3.112 13.591 -0.6922 0.1467 0.2439 63243TIP3 OH299791 2.663 9.285 7.447 -0.1371 -0.2141 0.3412 63243TIP3 H199792 2.583 9.237 7.426 0.3881 -0.5591 -0.9320 63243TIP3 H299793 2.725 9.218 7.476 -0.1686 0.0073 0.9493 63244TIP3 OH299794 0.943 0.261 10.361 0.1422 -0.1581 -0.0010 63244TIP3 H199795 1.038 0.264 10.375 -0.0466 -0.8818 1.6627 63244TIP3 H299796 0.930 0.311 10.280 1.6220 2.7395 1.3637 63245TIP3 OH299797 1.993 5.818 11.398 0.2186 -0.5287 0.4196 63245TIP3 H199798 1.995 5.876 11.474 -2.0365 0.8007 -0.4316 63245TIP3 H299799 2.070 5.844 11.347 1.1698 -0.7199 1.6974 63246TIP3 OH299800 2.538 10.525 13.011 -0.1150 0.5088 0.2398 63246TIP3 H199801 2.623 10.505 13.049 0.3072 0.9283 -0.4720 63246TIP3 H299802 2.489 10.443 13.018 0.8519 -0.1678 -0.6803 63247TIP3 OH299803 0.739 7.823 11.104 -0.4729 -0.1686 0.1945 63247TIP3 H199804 0.820 7.863 11.137 -0.2267 2.7665 -3.3133 63247TIP3 H299805 0.672 7.890 11.120 -1.2079 -0.5862 -1.0161 63248TIP3 OH299806 9.763 0.643 14.377 -0.0356 -0.3791 0.6066 63248TIP3 H199807 9.678 0.637 14.334 -0.1548 1.5860 0.4604 63248TIP3 H299808 9.780 0.555 14.409 -2.5800 -0.6335 1.4962 63249TIP3 OH299809 4.876 0.845 13.089 -0.4542 -0.2693 -0.1796 63249TIP3 H199810 4.802 0.815 13.038 1.5251 -2.6637 -1.8719 63249TIP3 H299811 4.926 0.901 13.029 -0.0150 -0.0630 0.3643 63250TIP3 OH299812 7.527 10.542 11.567 -0.1536 -0.2167 -0.1993 63250TIP3 H199813 7.602 10.491 11.597 -0.9351 -0.1330 2.1049 63250TIP3 H299814 7.465 10.476 11.535 -0.3558 -0.5920 0.9013 63251TIP3 OH299815 0.507 8.719 13.311 -0.0270 0.0995 -0.0631 63251TIP3 H199816 0.545 8.755 13.390 -1.3342 0.5476 0.3878 63251TIP3 H299817 0.582 8.689 13.259 0.8973 0.7591 0.8674 63252TIP3 OH299818 9.338 2.550 9.510 -0.5818 0.2624 0.1019 63252TIP3 H199819 9.342 2.535 9.604 0.4274 -0.8406 -0.0841 63252TIP3 H299820 9.288 2.476 9.476 -0.1346 0.1433 -0.3121 63253TIP3 OH299821 6.862 5.332 13.117 0.1366 0.3693 0.3039 63253TIP3 H199822 6.887 5.246 13.083 0.9522 0.8218 -0.2731 63253TIP3 H299823 6.803 5.368 13.051 0.4536 0.5920 0.1398 63254TIP3 OH299824 6.076 7.817 7.285 0.5321 -1.0503 -0.1438 63254TIP3 H199825 6.145 7.807 7.350 -0.5201 -1.3417 0.9806 63254TIP3 H299826 6.032 7.732 7.284 -1.5723 -0.0702 1.3134 63255TIP3 OH299827 6.748 10.667 13.162 -0.0065 -0.1611 0.0806 63255TIP3 H199828 6.798 10.667 13.244 0.1820 1.0333 -0.0253 63255TIP3 H299829 6.786 10.738 13.110 -0.0111 -0.9977 -1.1265 63256TIP3 OH299830 0.588 9.875 11.259 -0.0254 -0.0133 0.5452 63256TIP3 H199831 0.529 9.803 11.237 -0.1713 0.8518 -2.2694 63256TIP3 H299832 0.549 9.916 11.336 -0.1566 -2.6170 1.9736 63257TIP3 OH299833 2.699 6.721 12.724 -0.2691 0.6025 -0.7579 63257TIP3 H199834 2.775 6.757 12.677 -0.0738 0.6514 -0.4076 63257TIP3 H299835 2.700 6.628 12.702 -0.0666 0.5893 -0.6991 63258TIP3 OH299836 8.141 0.097 14.194 -0.9650 -0.3172 0.0675 63258TIP3 H199837 8.195 0.051 14.129 -1.6713 -3.1654 1.3280 63258TIP3 H299838 8.065 0.128 14.144 0.6938 1.8629 -1.3066 63259TIP3 OH299839 0.518 4.245 13.907 0.4960 -0.1082 -0.7301 63259TIP3 H199840 0.536 4.271 13.817 -1.3003 -1.0679 -1.4131 63259TIP3 H299841 0.559 4.159 13.917 -2.2493 -1.6548 -1.8417 63260TIP3 OH299842 0.294 0.153 7.595 -0.3310 0.7041 0.1756 63260TIP3 H199843 0.357 0.174 7.525 1.2176 -0.7609 1.0628 63260TIP3 H299844 0.220 0.113 7.550 0.1639 0.7940 -0.7380 63261TIP3 OH299845 3.374 3.071 15.134 0.0385 0.0259 -0.1695 63261TIP3 H199846 3.387 3.006 15.065 0.1809 0.0835 -0.1965 63261TIP3 H299847 3.278 3.078 15.142 0.0215 -0.0710 -0.2745 63262TIP3 OH299848 3.854 6.173 9.940 0.2924 0.2651 -0.3673 63262TIP3 H199849 3.910 6.228 9.884 0.9075 -0.6116 -0.6369 63262TIP3 H299850 3.853 6.088 9.896 0.9438 -0.5016 1.0305 63263TIP3 OH299851 2.127 5.674 14.124 0.1328 0.3587 0.1554 63263TIP3 H199852 2.086 5.606 14.178 -0.6112 0.9868 0.4033 63263TIP3 H299853 2.130 5.751 14.182 -1.2654 1.2363 -0.8765 63264TIP3 OH299854 4.256 0.025 10.548 0.0865 0.0631 0.2752 63264TIP3 H199855 4.195 0.097 10.536 -0.2222 -0.3435 -0.7910 63264TIP3 H299856 4.233 -0.037 10.478 1.2800 -0.3976 0.2658 63265TIP3 OH299857 4.236 0.400 10.323 0.3359 -0.1266 0.1153 63265TIP3 H199858 4.207 0.439 10.241 0.3580 0.6805 0.4777 63265TIP3 H299859 4.250 0.475 10.381 0.4922 -0.6754 0.7984 63266TIP3 OH299860 7.928 10.497 10.099 -0.4132 -0.5154 0.5609 63266TIP3 H199861 7.932 10.590 10.075 0.8514 -1.0301 -1.4330 63266TIP3 H299862 7.858 10.461 10.044 -1.7310 -0.5767 2.1856 63267TIP3 OH299863 5.294 8.852 8.734 0.0853 0.2269 0.1774 63267TIP3 H199864 5.260 8.890 8.653 -0.0308 1.6303 0.8515 63267TIP3 H299865 5.232 8.879 8.801 1.0459 0.4842 0.9873 63268TIP3 OH299866 3.059 6.623 13.032 -0.2591 -0.6931 0.0059 63268TIP3 H199867 3.055 6.574 13.114 0.8372 0.4790 0.7987 63268TIP3 H299868 3.093 6.708 13.056 -0.7813 0.0078 -1.5524 63269TIP3 OH299869 4.687 8.083 10.889 -0.2821 0.6831 -0.1800 63269TIP3 H199870 4.657 8.008 10.940 -0.4791 0.1694 -1.0356 63269TIP3 H299871 4.775 8.058 10.860 -0.5513 0.5595 -0.9016 63270TIP3 OH299872 9.196 5.245 13.685 0.2916 -0.0076 0.2063 63270TIP3 H199873 9.198 5.335 13.717 2.7889 0.4087 -0.8092 63270TIP3 H299874 9.107 5.231 13.654 0.1751 2.6304 -0.8637 63271TIP3 OH299875 6.718 0.180 7.954 -0.5353 -0.1318 0.6924 63271TIP3 H199876 6.746 0.201 8.043 -1.2031 0.2594 0.8180 63271TIP3 H299877 6.651 0.113 7.965 -2.3798 1.6186 0.6769 63272TIP3 OH299878 10.450 0.922 13.668 0.1553 -0.1277 -0.0320 63272TIP3 H199879 10.409 0.873 13.596 -0.7295 -0.3930 0.6293 63272TIP3 H299880 10.542 0.897 13.665 0.0621 -0.3960 -0.8648 63273TIP3 OH299881 9.004 0.172 13.480 -0.8715 0.1604 0.5200 63273TIP3 H199882 9.091 0.206 13.462 -1.1198 1.5143 1.7057 63273TIP3 H299883 9.004 0.155 13.574 -1.4663 -1.0958 0.3044 63274TIP3 OH299884 1.201 10.993 7.344 -0.2528 0.0038 -0.8796 63274TIP3 H199885 1.208 11.084 7.372 0.2999 -0.1387 -0.5372 63274TIP3 H299886 1.118 10.963 7.380 -0.0534 0.1379 -0.2961 63275TIP3 OH299887 8.604 9.487 10.579 -0.1452 0.0463 -0.3195 63275TIP3 H199888 8.689 9.445 10.591 -0.4801 -0.8778 -1.0565 63275TIP3 H299889 8.608 9.528 10.493 -0.8340 -1.0237 -0.8880 63276TIP3 OH299890 5.064 10.214 9.880 -0.1923 0.2587 -0.3137 63276TIP3 H199891 5.005 10.141 9.896 -0.6189 0.5869 -0.3974 63276TIP3 H299892 5.085 10.248 9.968 0.1657 -0.0845 -0.2611 63277TIP3 OH299893 3.079 3.850 10.134 -0.2561 0.2713 -0.1935 63277TIP3 H199894 3.150 3.905 10.169 -1.1795 1.6655 -0.4399 63277TIP3 H299895 3.093 3.850 10.040 -0.1069 -0.1462 -0.1726 63278TIP3 OH299896 9.173 6.092 11.836 0.3968 0.0480 0.7352 63278TIP3 H199897 9.252 6.077 11.889 -0.3186 0.4179 1.9519 63278TIP3 H299898 9.152 6.184 11.852 -1.4450 -0.5608 2.1182 63279TIP3 OH299899 7.323 1.040 10.253 0.2756 0.0030 -0.1286 63279TIP3 H199900 7.273 1.036 10.335 -0.2221 0.7072 -0.3857 63279TIP3 H299901 7.379 0.962 10.255 -0.3503 -0.4468 0.4813 63280TIP3 OH299902 1.671 2.687 14.246 -0.4315 0.9540 -0.0093 63280TIP3 H199903 1.675 2.646 14.159 0.8796 -1.6920 1.1798 63280TIP3 H299904 1.747 2.744 14.249 0.8506 -0.7008 0.1435 63281TIP3 OH299905 8.537 1.724 9.505 -0.4114 -0.5669 0.0939 63281TIP3 H199906 8.469 1.691 9.564 -1.3295 0.6173 -0.2654 63281TIP3 H299907 8.615 1.674 9.528 -1.8378 -3.4024 -0.8402 63282TIP3 OH299908 2.295 3.936 10.511 0.3134 -0.4390 -0.8985 63282TIP3 H199909 2.375 3.984 10.531 -0.0893 -0.3302 0.5069 63282TIP3 H299910 2.227 3.980 10.561 -0.3277 -1.5566 -0.7536 63283TIP3 OH299911 6.335 9.587 9.433 -0.0903 -0.2117 -0.2943 63283TIP3 H199912 6.382 9.529 9.373 -1.2342 -0.3312 -1.1011 63283TIP3 H299913 6.259 9.537 9.461 -0.6270 0.5629 -0.3131 63284TIP3 OH299914 1.948 2.134 11.270 -0.0888 0.3307 0.0655 63284TIP3 H199915 1.950 2.055 11.324 0.0092 0.7160 0.6456 63284TIP3 H299916 1.972 2.204 11.331 1.6795 0.5867 -0.8441 63285TIP3 OH299917 9.794 0.213 14.906 -0.0718 -0.2995 0.7579 63285TIP3 H199918 9.869 0.211 14.965 -0.2251 -0.4271 0.9483 63285TIP3 H299919 9.751 0.296 14.925 -0.4988 -0.6406 1.2967 63286TIP3 OH299920 7.515 10.635 13.414 -0.3057 -0.1204 -0.2920 63286TIP3 H199921 7.471 10.640 13.498 -1.9476 0.4799 -1.1565 63286TIP3 H299922 7.592 10.691 13.424 0.2619 -1.0912 1.1891 63287TIP3 OH299923 2.672 3.425 11.486 -0.6661 -0.3181 -0.5993 63287TIP3 H199924 2.659 3.337 11.450 -0.4170 -0.3677 -0.5655 63287TIP3 H299925 2.632 3.421 11.573 0.5417 -0.7975 -0.0453 63288TIP3 OH299926 3.618 7.496 7.640 -0.0112 0.6940 0.4450 63288TIP3 H199927 3.683 7.493 7.711 0.5088 -0.6903 -0.0349 63288TIP3 H299928 3.637 7.576 7.593 -0.0577 1.3952 1.5805 63289TIP3 OH299929 3.215 9.466 12.609 -0.3192 -0.1924 -0.4380 63289TIP3 H199930 3.134 9.484 12.561 -0.6263 2.1758 0.7928 63289TIP3 H299931 3.188 9.411 12.683 -1.0614 1.3375 0.4888 63290TIP3 OH299932 7.508 10.580 12.904 -0.5292 0.2115 0.3411 63290TIP3 H199933 7.508 10.539 12.990 0.9158 -1.3346 -0.3386 63290TIP3 H299934 7.584 10.637 12.903 1.4552 -2.2534 -0.9178 63291TIP3 OH299935 9.019 10.767 11.911 0.2246 0.1182 -0.3348 63291TIP3 H199936 8.968 10.702 11.862 1.8974 -1.5369 0.0024 63291TIP3 H299937 9.051 10.827 11.844 0.2326 -0.5361 -0.9411 63292TIP3 OH299938 4.473 2.601 13.997 -0.1130 0.3251 0.0580 63292TIP3 H199939 4.387 2.644 13.992 -0.2258 0.2758 1.4166 63292TIP3 H299940 4.458 2.513 13.964 -0.3051 0.6868 -0.8660 63293TIP3 OH299941 0.953 0.541 12.478 0.0480 -0.1812 -0.4670 63293TIP3 H199942 0.909 0.626 12.470 0.8345 0.2614 -0.1882 63293TIP3 H299943 0.918 0.490 12.405 -1.4936 -0.1117 0.1902 63294TIP3 OH299944 8.945 4.845 13.603 0.5373 0.0553 -0.1935 63294TIP3 H199945 8.885 4.919 13.616 0.1081 -0.3197 -0.0554 63294TIP3 H299946 9.016 4.862 13.665 0.3343 0.2396 -0.0081 63295TIP3 OH299947 10.453 3.576 14.118 0.3601 0.7111 0.0799 63295TIP3 H199948 10.534 3.542 14.155 0.1002 1.3792 1.3108 63295TIP3 H299949 10.385 3.550 14.180 -0.6050 -0.9425 -1.5494 63296TIP3 OH299950 6.517 10.389 10.879 0.3102 -0.1397 -0.2244 63296TIP3 H199951 6.528 10.305 10.924 -0.7459 1.0043 2.3880 63296TIP3 H299952 6.426 10.414 10.897 0.8520 1.9629 -0.1563 63297TIP3 OH299953 4.001 7.462 11.432 0.1423 0.3285 0.2236 63297TIP3 H199954 4.011 7.535 11.372 0.5293 2.7479 3.0156 63297TIP3 H299955 3.929 7.487 11.490 0.4384 -1.3858 1.4224 63298TIP3 OH299956 0.158 9.280 8.550 -0.2840 -0.5546 0.3807 63298TIP3 H199957 0.182 9.198 8.508 0.4514 0.2712 -0.9065 63298TIP3 H299958 0.155 9.344 8.479 0.9125 0.8989 1.5407 63299TIP3 OH299959 1.621 1.556 15.077 -0.0993 0.0676 -0.3935 63299TIP3 H199960 1.681 1.539 15.149 -0.5963 -0.9815 -0.2066 63299TIP3 H299961 1.561 1.622 15.110 -0.7094 -0.8555 0.3976 63300TIP3 OH299962 8.879 5.233 13.985 -0.8330 -0.1707 -0.3707 63300TIP3 H199963 8.917 5.265 14.067 -0.6874 -0.1368 -0.4499 63300TIP3 H299964 8.951 5.184 13.944 -1.0225 -0.5192 -0.2961 63301TIP3 OH299965 10.082 3.136 13.617 0.3169 -0.2995 0.1225 63301TIP3 H199966 10.088 3.161 13.524 -2.4359 -1.4488 -0.4632 63301TIP3 H299967 10.037 3.209 13.659 -0.7499 -0.8535 -0.0158 63302TIP3 OH299968 4.314 4.974 10.398 0.8017 0.1053 -0.0608 63302TIP3 H199969 4.251 4.990 10.468 -1.4191 -3.0917 -1.0833 63302TIP3 H299970 4.303 5.047 10.338 1.3017 1.8468 1.8749 63303TIP3 OH299971 8.994 6.424 13.597 0.2697 0.2609 -0.2879 63303TIP3 H199972 9.025 6.350 13.649 -0.5836 0.8992 1.2028 63303TIP3 H299973 9.024 6.406 13.508 0.4931 -1.6241 0.1333 63304TIP3 OH299974 4.193 2.005 8.966 0.0684 0.7896 0.4676 63304TIP3 H199975 4.285 2.023 8.985 -0.2307 0.9100 1.9184 63304TIP3 H299976 4.180 1.914 8.991 -0.5119 1.1606 1.6026 63305TIP3 OH299977 5.463 2.693 10.434 0.3672 0.0872 0.4092 63305TIP3 H199978 5.471 2.598 10.433 0.1048 0.0711 -0.5942 63305TIP3 H299979 5.538 2.723 10.485 0.0857 -0.6832 1.3068 63306TIP3 OH299980 1.718 0.621 11.982 -0.0065 -0.2927 -0.1598 63306TIP3 H199981 1.764 0.618 12.066 0.0435 -0.4353 -0.1926 63306TIP3 H299982 1.770 0.565 11.924 0.2381 0.2005 -0.4244 63307TIP3 OH299983 3.373 10.966 11.529 0.1147 0.5426 0.1469 63307TIP3 H199984 3.287 10.922 11.531 0.3251 0.1240 0.1570 63307TIP3 H299985 3.423 10.917 11.463 1.2941 -1.0441 2.1091 63308TIP3 OH299986 0.628 6.817 11.334 0.7664 -0.2285 0.3222 63308TIP3 H199987 0.667 6.880 11.395 1.2560 -0.7547 0.5634 63308TIP3 H299988 0.669 6.836 11.250 1.8811 -1.0471 0.6575 63309TIP3 OH299989 1.103 1.563 9.916 0.2673 -0.3376 -0.2156 63309TIP3 H199990 1.146 1.479 9.900 1.1896 0.4196 -2.1228 63309TIP3 H299991 1.171 1.618 9.954 0.0116 -0.1173 -0.0762 63310TIP3 OH299992 8.848 5.363 11.251 -0.2622 -0.3108 0.0660 63310TIP3 H199993 8.884 5.274 11.256 -2.4171 -1.1731 1.6259 63310TIP3 H299994 8.861 5.399 11.338 1.7886 1.5252 -0.8778 63311TIP3 OH299995 11.321 9.173 14.252 -0.0773 -0.3160 0.4176 63311TIP3 H199996 11.298 9.099 14.196 -1.4083 0.8172 -0.6032 63311TIP3 H299997 11.374 9.230 14.196 0.3865 -0.1810 0.9827 63312TIP3 OH299998 5.290 11.506 11.184 1.1379 0.5533 -0.0988 63312TIP3 H199999 5.383 11.485 11.193 1.3711 0.6122 -1.8844 63312TIP3 H2 0 5.262 11.534 11.271 1.9140 -2.7867 1.3758 63313TIP3 OH2 1 2.147 8.701 12.720 -0.1067 -0.4717 0.1116 63313TIP3 H1 2 2.153 8.778 12.663 1.1548 -0.2501 0.5168 63313TIP3 H2 3 2.145 8.737 12.809 -0.0185 -0.8883 0.2855 63314TIP3 OH2 4 9.985 2.916 12.291 -0.5485 -0.0135 0.2843 63314TIP3 H1 5 9.938 2.997 12.306 -2.1421 -0.9281 0.4379 63314TIP3 H2 6 10.016 2.890 12.378 0.4885 0.7094 0.1493 63315TIP3 OH2 7 8.666 3.651 11.183 0.1921 0.0402 0.3722 63315TIP3 H1 8 8.611 3.729 11.176 1.7866 1.1677 -0.2648 63315TIP3 H2 9 8.635 3.594 11.112 -0.9301 0.1240 0.7841 63316TIP3 OH2 10 6.522 3.995 9.987 -0.1716 0.3391 0.0021 63316TIP3 H1 11 6.559 4.082 10.004 0.8541 -0.4077 1.8975 63316TIP3 H2 12 6.598 3.941 9.964 -0.8037 -0.0682 -1.1878 63317TIP3 OH2 13 7.139 10.223 10.030 0.2804 0.2425 -0.2220 63317TIP3 H1 14 7.173 10.308 9.999 -0.6333 0.5778 -0.3268 63317TIP3 H2 15 7.082 10.245 10.103 -1.1138 -0.1335 -1.1610 63318TIP3 OH2 16 10.485 10.785 13.512 -0.0341 -0.2956 0.2499 63318TIP3 H1 17 10.477 10.845 13.438 1.1834 0.8361 0.9932 63318TIP3 H2 18 10.417 10.814 13.573 0.6110 0.4228 0.6482 63319TIP3 OH2 19 2.819 3.929 10.847 0.4132 0.5053 -0.2851 63319TIP3 H1 20 2.828 3.861 10.780 -0.5837 -0.4151 0.4693 63319TIP3 H2 21 2.750 3.896 10.904 0.5861 1.7194 0.6521 63320TIP3 OH2 22 11.530 3.673 13.314 0.1395 0.6279 -0.1654 63320TIP3 H1 23 11.455 3.697 13.367 -0.3797 1.2721 -1.1673 63320TIP3 H2 24 11.522 3.725 13.234 1.4146 0.3904 -0.4806 63321TIP3 OH2 25 0.362 3.179 11.713 0.3169 -0.0390 0.9871 63321TIP3 H1 26 0.325 3.183 11.625 -0.3734 0.1302 1.2771 63321TIP3 H2 27 0.456 3.163 11.699 -0.0668 -2.0421 0.2595 63322TIP3 OH2 28 1.776 8.173 11.209 0.1492 0.4118 0.0902 63322TIP3 H1 29 1.745 8.258 11.241 0.7884 0.4588 0.6127 63322TIP3 H2 30 1.838 8.196 11.139 -0.7258 0.3284 -0.7243 63323TIP3 OH2 31 7.208 2.480 14.214 0.3379 0.8727 -0.2567 63323TIP3 H1 32 7.222 2.483 14.309 1.7282 -1.8862 -0.2794 63323TIP3 H2 33 7.117 2.451 14.205 0.5135 0.1035 0.2830 63324TIP3 OH2 34 11.560 1.139 13.037 0.3660 -0.0974 0.0058 63324TIP3 H1 35 11.580 1.172 13.125 -1.9277 -0.1794 0.6142 63324TIP3 H2 36 11.474 1.173 13.017 -1.5200 -4.2190 -0.0090 63325TIP3 OH2 37 3.196 10.607 10.491 0.0463 -0.0509 0.2974 63325TIP3 H1 38 3.139 10.636 10.419 -0.0861 -0.2529 0.3182 63325TIP3 H2 39 3.285 10.617 10.457 0.0539 1.5408 0.7356 63326TIP3 OH2 40 1.039 3.837 11.678 0.0703 0.1321 -0.0907 63326TIP3 H1 41 1.062 3.764 11.736 -0.1542 1.0314 1.1879 63326TIP3 H2 42 1.083 3.913 11.717 -1.7028 1.1398 0.0807 63327TIP3 OH2 43 7.966 4.128 12.819 0.2849 -0.1066 0.0330 63327TIP3 H1 44 8.041 4.109 12.762 0.7226 0.2550 0.4858 63327TIP3 H2 45 7.996 4.198 12.876 -0.8848 1.0983 -0.7685 63328TIP3 OH2 46 3.706 1.922 12.496 -0.2378 0.0444 0.6941 63328TIP3 H1 47 3.772 1.866 12.454 1.9608 1.6475 1.8272 63328TIP3 H2 48 3.649 1.950 12.424 2.0248 0.8619 -0.8817 63329TIP3 OH2 49 3.581 1.530 9.691 -0.2532 0.4091 0.4069 63329TIP3 H1 50 3.530 1.492 9.762 -0.2846 -0.1093 0.1097 63329TIP3 H2 51 3.622 1.607 9.730 -1.3798 0.9301 0.6147 63330TIP3 OH2 52 0.491 8.721 13.817 0.2253 -0.2952 -0.4112 63330TIP3 H1 53 0.404 8.692 13.787 1.0331 -1.7532 -1.4669 63330TIP3 H2 54 0.529 8.643 13.857 0.8928 0.4537 0.4236 63331TIP3 OH2 55 4.105 10.333 8.289 0.1861 0.7716 -0.3444 63331TIP3 H1 56 4.152 10.379 8.219 -1.5721 1.0809 -1.3803 63331TIP3 H2 57 4.078 10.403 8.349 2.1689 0.4523 1.0156 63332TIP3 OH2 58 1.140 7.803 9.221 0.4038 -0.2311 0.4228 63332TIP3 H1 59 1.186 7.780 9.140 2.4667 -1.5416 1.8600 63332TIP3 H2 60 1.131 7.898 9.217 0.1485 -0.2978 -1.4694 63333TIP3 OH2 61 7.289 0.732 8.728 -0.1094 0.0398 0.6811 63333TIP3 H1 62 7.193 0.724 8.725 -0.4531 2.9236 0.6547 63333TIP3 H2 63 7.311 0.782 8.650 1.3267 0.1087 1.1036 63334TIP3 OH2 64 0.188 11.475 8.515 0.9015 -0.2597 0.3205 63334TIP3 H1 65 0.239 11.550 8.483 0.8559 -0.1622 0.4729 63334TIP3 H2 66 0.112 11.515 8.558 -0.6088 -0.4261 -2.0100 63335TIP3 OH2 67 9.656 4.665 13.972 0.4089 -0.7458 -0.2040 63335TIP3 H1 68 9.588 4.653 13.906 1.3805 0.8536 -1.6052 63335TIP3 H2 69 9.676 4.577 14.003 -0.9084 -1.4313 -1.2031 63336TIP3 OH2 70 11.438 10.176 11.420 0.2204 -0.6550 -0.1740 63336TIP3 H1 71 11.500 10.230 11.371 -0.4229 -0.0733 -0.3688 63336TIP3 H2 72 11.460 10.193 11.512 0.0757 -0.1164 -0.2346 63337TIP3 OH2 73 11.609 11.563 9.334 -0.9763 0.1827 0.1032 63337TIP3 H1 74 11.551 11.634 9.307 -2.2046 -0.9376 -0.3254 63337TIP3 H2 75 11.579 11.540 9.422 0.0452 0.8054 0.6284 63338TIP3 OH2 76 6.540 8.074 9.167 0.5590 -0.5152 0.4173 63338TIP3 H1 77 6.478 8.001 9.177 -0.1881 -0.3548 -2.1742 63338TIP3 H2 78 6.623 8.032 9.145 0.6123 -0.6268 0.8191 63339TIP3 OH2 79 0.580 0.462 12.028 -0.3935 -0.3160 -0.1968 63339TIP3 H1 80 0.628 0.384 12.057 -0.0474 -0.6658 -1.6633 63339TIP3 H2 81 0.585 0.460 11.933 -0.4224 1.4953 -0.2676 63340TIP3 OH2 82 0.539 4.851 14.543 0.0486 0.4239 -0.0771 63340TIP3 H1 83 0.615 4.878 14.491 0.3739 -1.1118 -0.4248 63340TIP3 H2 84 0.552 4.894 14.628 0.1258 1.9931 -0.8414 63341TIP3 OH2 85 3.022 11.247 10.442 0.1275 -0.0363 0.0216 63341TIP3 H1 86 2.954 11.179 10.445 0.2139 -0.1027 0.6226 63341TIP3 H2 87 2.973 11.329 10.453 0.0425 -0.0104 -0.5258 63342TIP3 OH2 88 3.686 2.589 9.987 -0.0909 -0.1165 -0.1752 63342TIP3 H1 89 3.722 2.542 10.063 -0.6786 0.7952 0.6958 63342TIP3 H2 90 3.739 2.668 9.981 -1.2429 0.7257 0.4673 63343TIP3 OH2 91 0.008 9.892 9.570 0.2027 0.2243 0.2897 63343TIP3 H1 92 0.075 9.946 9.612 3.4886 -2.5355 -0.9248 63343TIP3 H2 93 -0.051 9.867 9.641 0.7916 2.2064 1.5625 63344TIP3 OH2 94 5.937 7.370 14.208 0.4277 0.0492 -0.7294 63344TIP3 H1 95 5.952 7.323 14.127 0.4287 -2.4225 0.6126 63344TIP3 H2 96 5.914 7.302 14.272 -0.4120 1.9686 1.1505 63345TIP3 OH2 97 7.791 5.590 13.489 0.3507 -0.3936 -0.2754 63345TIP3 H1 98 7.749 5.672 13.462 -0.0112 -0.5030 -0.0572 63345TIP3 H2 99 7.728 5.522 13.464 0.3580 -0.5526 0.1368 63346TIP3 OH2 100 7.242 7.598 12.752 -0.1537 0.1724 -0.3641 63346TIP3 H1 101 7.185 7.624 12.825 -1.9855 0.0679 -1.6990 63346TIP3 H2 102 7.214 7.509 12.730 1.3131 -0.3188 -0.3546 63347TIP3 OH2 103 4.342 9.121 12.271 -0.1041 -0.1269 0.1896 63347TIP3 H1 104 4.381 9.037 12.247 0.3320 0.2862 -0.6132 63347TIP3 H2 105 4.385 9.185 12.214 -1.0753 0.5186 0.1360 63348TIP3 OH2 106 1.669 6.155 10.005 0.3045 0.0166 -0.3365 63348TIP3 H1 107 1.744 6.156 9.946 0.1599 0.7072 -0.5200 63348TIP3 H2 108 1.698 6.206 10.081 -0.6147 1.9869 -1.2411 63349TIP3 OH2 109 6.330 5.010 10.531 0.1351 -0.1300 0.3141 63349TIP3 H1 110 6.236 5.000 10.515 -0.0788 2.5747 -0.5465 63349TIP3 H2 111 6.365 5.042 10.448 1.5856 0.1701 1.0168 63350TIP3 OH2 112 9.041 3.236 9.769 0.6634 0.5059 -0.0384 63350TIP3 H1 113 9.017 3.329 9.778 -1.2138 0.1565 -1.0582 63350TIP3 H2 114 8.966 3.188 9.805 2.6380 -0.6887 2.8667 63351TIP3 OH2 115 4.794 5.396 11.599 0.3161 0.3182 -0.0202 63351TIP3 H1 116 4.725 5.461 11.592 -0.3538 0.1149 2.9775 63351TIP3 H2 117 4.749 5.312 11.590 0.2258 0.2017 1.2982 63352TIP3 OH2 118 10.271 10.213 12.522 0.5179 0.3333 -0.2323 63352TIP3 H1 119 10.206 10.267 12.477 -2.2434 -2.0626 0.4826 63352TIP3 H2 120 10.243 10.214 12.613 1.2188 -1.0848 0.0224 63353TIP3 OH2 121 2.046 10.861 14.169 -1.0748 0.4789 0.9386 63353TIP3 H1 122 2.129 10.877 14.124 -1.2589 0.4051 0.5695 63353TIP3 H2 123 2.071 10.829 14.256 -0.7100 -0.9772 0.3253 63354TIP3 OH2 124 7.734 2.421 8.153 -0.6258 -0.5628 0.3093 63354TIP3 H1 125 7.657 2.467 8.187 -0.9921 -0.5259 -0.5615 63354TIP3 H2 126 7.717 2.411 8.060 -1.3038 -3.8162 0.6352 63355TIP3 OH2 127 8.150 6.734 14.031 -0.3306 0.3853 -0.0900 63355TIP3 H1 128 8.183 6.743 13.941 1.0338 1.8263 0.5125 63355TIP3 H2 129 8.173 6.645 14.057 0.7798 0.5155 -0.5958 63356TIP3 OH2 130 9.866 6.771 12.322 0.3075 -0.5809 -0.0881 63356TIP3 H1 131 9.876 6.712 12.248 2.0120 -0.7582 0.2391 63356TIP3 H2 132 9.951 6.815 12.329 -0.6721 1.4019 0.1210 63357TIP3 OH2 133 1.380 3.391 8.686 0.2501 -0.1052 0.4337 63357TIP3 H1 134 1.363 3.305 8.648 0.6360 0.7025 -1.7178 63357TIP3 H2 135 1.293 3.430 8.696 -0.0502 -1.2084 2.7639 63358TIP3 OH2 136 7.931 3.718 9.141 -0.2607 -0.4121 -0.1235 63358TIP3 H1 137 7.878 3.762 9.075 -1.9485 -1.3474 0.5329 63358TIP3 H2 138 7.940 3.782 9.212 2.0342 0.8020 -1.3834 63359TIP3 OH2 139 8.900 10.163 12.357 -0.3530 0.1139 0.1650 63359TIP3 H1 140 8.915 10.231 12.424 1.5864 1.1851 -1.2548 63359TIP3 H2 141 8.805 10.160 12.347 -0.7032 0.0971 2.7492 63360TIP3 OH2 142 2.070 3.492 10.535 -0.0534 -0.7256 0.5570 63360TIP3 H1 143 2.061 3.396 10.534 1.4809 -0.9302 1.4557 63360TIP3 H2 144 2.117 3.512 10.455 1.0661 -0.9476 1.1304 63361TIP3 OH2 145 5.083 3.665 13.871 -0.4035 -0.0398 0.1130 63361TIP3 H1 146 5.087 3.613 13.790 1.8364 -1.6163 1.1296 63361TIP3 H2 147 5.109 3.753 13.844 0.6063 -0.6096 -0.8818 63362TIP3 OH2 148 3.906 5.743 14.122 -0.5259 0.2391 0.1534 63362TIP3 H1 149 3.871 5.817 14.073 -0.8200 -0.2186 -0.3432 63362TIP3 H2 150 3.829 5.692 14.147 -0.2888 -0.1884 0.0192 63363TIP3 OH2 151 2.561 0.536 8.559 -0.0494 -0.3696 -0.0168 63363TIP3 H1 152 2.512 0.545 8.641 1.6522 3.5198 0.7874 63363TIP3 H2 153 2.507 0.583 8.495 -0.1703 -1.2533 -0.5757 63364TIP3 OH2 154 6.472 7.922 14.655 0.6811 -0.2856 0.0170 63364TIP3 H1 155 6.474 7.834 14.692 -0.7955 -0.0863 0.6459 63364TIP3 H2 156 6.419 7.915 14.576 1.1270 -0.0841 -0.3066 63365TIP3 OH2 157 4.351 2.533 11.259 -0.0364 0.7003 -0.0917 63365TIP3 H1 158 4.377 2.545 11.168 -0.7118 1.0509 -0.2410 63365TIP3 H2 159 4.302 2.451 11.259 -1.9088 1.7621 -0.4651 63366TIP3 OH2 160 9.952 2.691 14.464 0.3578 0.0145 -0.2490 63366TIP3 H1 161 10.019 2.669 14.399 1.2059 1.4913 0.0942 63366TIP3 H2 162 9.965 2.627 14.534 0.8061 -0.2690 -0.5864 63367TIP3 OH2 163 0.393 2.123 14.485 0.1180 0.0774 0.4707 63367TIP3 H1 164 0.482 2.115 14.520 -0.0840 -0.4460 0.8770 63367TIP3 H2 165 0.404 2.168 14.401 0.7128 0.4610 0.7465 63368TIP3 OH2 166 9.133 3.816 14.597 0.0125 0.3728 -0.2830 63368TIP3 H1 167 9.051 3.853 14.565 -0.7951 -0.2945 0.9261 63368TIP3 H2 168 9.106 3.749 14.659 1.4786 -0.2928 -0.3229 63369TIP3 OH2 169 9.536 3.067 13.671 -1.0362 -0.3313 -0.5262 63369TIP3 H1 170 9.499 2.994 13.721 -1.5785 0.0496 -0.3676 63369TIP3 H2 171 9.554 3.134 13.736 1.7601 -1.1823 -0.2769 63370TIP3 OH2 172 3.524 9.222 9.016 -0.3287 0.3489 0.6820 63370TIP3 H1 173 3.473 9.294 8.977 -0.9173 0.0094 0.8103 63370TIP3 H2 174 3.543 9.164 8.943 -0.4754 0.2717 0.7050 63371TIP3 OH2 175 0.731 0.880 8.783 -0.3813 0.4175 0.2770 63371TIP3 H1 176 0.654 0.929 8.754 1.4094 2.5498 -1.2752 63371TIP3 H2 177 0.746 0.815 8.715 -1.0777 -0.3512 0.8445 63372TIP3 OH2 178 2.317 3.637 14.056 0.0365 -0.1856 -0.5828 63372TIP3 H1 179 2.385 3.698 14.085 -0.5818 -0.0280 0.6157 63372TIP3 H2 180 2.248 3.693 14.020 0.6294 -0.3600 -2.0449 63373TIP3 OH2 181 3.650 10.933 8.880 0.4046 0.0060 -0.0006 63373TIP3 H1 182 3.703 10.930 8.801 0.8763 -1.7067 0.3310 63373TIP3 H2 183 3.565 10.968 8.850 0.3558 -1.2018 -1.4194 63374TIP3 OH2 184 9.956 3.510 15.118 -0.0229 -0.0097 0.0053 63374TIP3 H1 185 10.051 3.521 15.127 -0.0571 -0.7636 1.5161 63374TIP3 H2 186 9.943 3.415 15.110 -0.6735 0.0597 0.1497 63375TIP3 OH2 187 11.167 6.325 13.116 -0.2634 -0.5861 -0.3600 63375TIP3 H1 188 11.203 6.408 13.149 -1.6603 0.2390 -0.8242 63375TIP3 H2 189 11.171 6.266 13.191 2.0732 -0.5807 -0.3900 63376TIP3 OH2 190 10.545 7.341 9.238 0.0118 -0.2286 -0.4463 63376TIP3 H1 191 10.580 7.252 9.238 -0.2117 -0.3206 0.2712 63376TIP3 H2 192 10.594 7.386 9.169 -0.5708 -1.1772 -1.5305 63377TIP3 OH2 193 5.226 7.365 12.290 0.4725 -0.1745 -0.2332 63377TIP3 H1 194 5.162 7.313 12.241 0.8206 -0.5157 -0.3276 63377TIP3 H2 195 5.191 7.455 12.287 0.2674 -0.2685 -0.7289 63378TIP3 OH2 196 7.316 10.433 9.928 -0.0244 0.3946 0.6926 63378TIP3 H1 197 7.325 10.471 10.015 -0.5165 0.2451 0.8102 63378TIP3 H2 198 7.402 10.447 9.887 0.3194 0.1688 1.3195 63379TIP3 OH2 199 9.042 6.027 8.914 -0.2302 -0.0602 -0.5491 63379TIP3 H1 200 9.042 6.040 9.009 -0.9686 1.0996 -0.6854 63379TIP3 H2 201 9.118 6.075 8.882 -0.4660 0.2750 -0.6177 63380TIP3 OH2 202 1.220 5.847 12.911 -0.0604 0.0442 -0.2809 63380TIP3 H1 203 1.174 5.767 12.888 -1.2676 1.0527 -1.5102 63380TIP3 H2 204 1.201 5.860 13.004 0.1198 -1.0399 -0.0758 63381TIP3 OH2 205 8.117 1.437 7.751 0.3704 0.4481 -0.1350 63381TIP3 H1 206 8.066 1.500 7.802 0.8021 1.5211 -0.9817 63381TIP3 H2 207 8.197 1.423 7.803 -0.4303 -0.6901 0.8458 63382TIP3 OH2 208 4.763 1.248 9.523 0.3479 0.0866 -0.0658 63382TIP3 H1 209 4.822 1.180 9.555 -2.9835 -2.0177 2.2377 63382TIP3 H2 210 4.796 1.328 9.564 1.4570 -1.0288 1.3667 63383TIP3 OH2 211 10.269 6.531 12.565 0.4793 0.0167 0.3789 63383TIP3 H1 212 10.302 6.611 12.606 2.1573 -0.0785 -0.6745 63383TIP3 H2 213 10.334 6.464 12.588 0.0273 -0.6435 -0.2035 63384TIP3 OH2 214 8.400 10.108 11.400 -0.1188 0.1613 0.2831 63384TIP3 H1 215 8.318 10.107 11.352 0.1994 0.0309 -0.2621 63384TIP3 H2 216 8.468 10.095 11.334 0.2382 -1.4617 0.9188 63385TIP3 OH2 217 7.780 1.392 13.238 -0.4605 -0.3506 0.3092 63385TIP3 H1 218 7.740 1.348 13.314 -0.7114 -0.9739 -0.1717 63385TIP3 H2 219 7.874 1.383 13.253 -0.4276 1.9259 1.9081 63386TIP3 OH2 220 4.233 6.858 12.495 -0.5160 -0.5356 0.1194 63386TIP3 H1 221 4.312 6.840 12.444 -0.0349 0.5698 0.4432 63386TIP3 H2 222 4.266 6.882 12.582 -1.1888 0.1848 0.1873 63387TIP3 OH2 223 1.335 2.368 14.030 -0.5297 0.1445 0.3055 63387TIP3 H1 224 1.355 2.295 13.971 -2.5429 -0.5679 0.4331 63387TIP3 H2 225 1.362 2.446 13.981 -0.0227 -0.5690 -0.5892 63388TIP3 OH2 226 6.503 2.628 12.514 -0.2774 0.1176 -0.0786 63388TIP3 H1 227 6.499 2.547 12.463 0.9543 -0.1069 0.1444 63388TIP3 H2 228 6.553 2.688 12.460 -0.9713 0.6601 -0.1315 63389TIP3 OH2 229 11.000 5.308 14.850 -0.3157 -0.0107 -0.6003 63389TIP3 H1 230 10.948 5.364 14.792 -0.3624 -0.9382 -1.4916 63389TIP3 H2 231 10.942 5.289 14.924 -0.3167 1.0466 -0.3176 63390TIP3 OH2 232 2.849 6.039 14.165 -0.0242 -0.7276 -0.0831 63390TIP3 H1 233 2.880 6.042 14.075 -0.9766 1.0850 -0.3966 63390TIP3 H2 234 2.851 6.130 14.195 1.0444 -1.3763 2.0294 63391TIP3 OH2 235 6.276 3.291 8.712 -0.3322 -0.4438 0.5396 63391TIP3 H1 236 6.187 3.281 8.679 -0.6993 1.4083 0.8484 63391TIP3 H2 237 6.269 3.268 8.805 0.0017 -2.3445 0.1508 63392TIP3 OH2 238 0.515 1.768 8.710 -0.2775 -0.1745 -0.2619 63392TIP3 H1 239 0.606 1.800 8.711 -1.1006 2.3820 1.1928 63392TIP3 H2 240 0.514 1.702 8.640 2.0893 1.6546 -2.2203 63393TIP3 OH2 241 2.636 4.125 10.015 0.2601 0.5703 -0.1748 63393TIP3 H1 242 2.595 4.191 10.071 0.9254 -0.7153 1.9614 63393TIP3 H2 243 2.725 4.116 10.049 -0.1897 -2.3358 0.5714 63394TIP3 OH2 244 2.283 2.413 12.503 -0.1268 -0.4410 0.6282 63394TIP3 H1 245 2.348 2.419 12.433 -2.3079 -0.3121 -1.4867 63394TIP3 H2 246 2.264 2.504 12.527 -1.5842 -0.3199 -0.8281 63395TIP3 OH2 247 9.024 9.053 10.266 -0.3724 -0.1373 0.1262 63395TIP3 H1 248 9.004 9.070 10.358 -0.7731 -0.0402 0.0209 63395TIP3 H2 249 9.002 9.134 10.221 0.6092 0.1090 0.0555 63396TIP3 OH2 250 7.186 0.100 13.845 -0.1571 -0.2869 -0.4310 63396TIP3 H1 251 7.191 0.156 13.767 -1.0056 -0.3485 -0.5399 63396TIP3 H2 252 7.252 0.137 13.904 -0.5107 0.6749 -0.6054 63397TIP3 OH2 253 4.828 2.212 9.761 -0.2461 -0.1056 0.3496 63397TIP3 H1 254 4.801 2.290 9.713 -0.5542 1.5316 2.9864 63397TIP3 H2 255 4.753 2.189 9.815 -0.2278 -2.4208 -0.4671 63398TIP3 OH2 256 2.954 7.120 13.867 0.5973 0.2511 -0.0619 63398TIP3 H1 257 3.008 7.166 13.802 -0.0378 -0.2893 -1.0022 63398TIP3 H2 258 2.867 7.160 13.857 0.6056 0.5089 0.8262 63399TIP3 OH2 259 4.762 5.792 9.502 0.3925 -0.1181 -0.1755 63399TIP3 H1 260 4.852 5.814 9.528 0.9838 -0.1893 -2.0205 63399TIP3 H2 261 4.723 5.755 9.581 2.1194 -0.4511 0.5798 63400TIP3 OH2 262 6.536 1.808 13.310 -0.2713 -0.0408 -0.4734 63400TIP3 H1 263 6.607 1.803 13.247 0.2734 0.5646 0.0865 63400TIP3 H2 264 6.513 1.901 13.314 2.4146 0.6576 3.1245 63401TIP3 OH2 265 5.448 9.560 13.391 -0.1606 0.2294 0.2837 63401TIP3 H1 266 5.422 9.470 13.409 -0.7639 0.4835 0.7165 63401TIP3 H2 267 5.448 9.567 13.295 -3.4877 0.6870 0.2001 63402TIP3 OH2 268 0.616 6.441 10.548 -0.3825 -0.1151 0.0449 63402TIP3 H1 269 0.693 6.492 10.573 0.0798 -0.7771 -0.0158 63402TIP3 H2 270 0.559 6.505 10.505 0.1828 0.3586 -0.0199 63403TIP3 OH2 271 5.163 5.668 10.471 0.1954 0.2033 -0.0968 63403TIP3 H1 272 5.216 5.726 10.417 0.7223 -0.7390 -0.6026 63403TIP3 H2 273 5.152 5.588 10.419 -0.8511 -0.0184 0.4217 63404TIP3 OH2 274 10.763 9.267 12.765 -0.1185 -0.1112 -0.5121 63404TIP3 H1 275 10.857 9.284 12.758 -0.5984 2.4827 -1.6082 63404TIP3 H2 276 10.755 9.172 12.753 2.3679 -0.4835 0.1609 63405TIP3 OH2 277 0.638 1.998 13.411 0.0632 -0.2162 -0.3473 63405TIP3 H1 278 0.599 1.976 13.326 0.5114 0.1701 -0.6542 63405TIP3 H2 279 0.721 1.951 13.412 -0.2659 -0.8187 0.1964 63406TIP3 OH2 280 0.217 6.109 14.588 -0.1019 -0.3524 0.4152 63406TIP3 H1 281 0.280 6.177 14.614 0.4065 -0.6926 0.1062 63406TIP3 H2 282 0.151 6.109 14.657 0.1924 0.0766 0.6995 63407TIP3 OH2 283 3.226 6.945 9.945 0.6912 -0.0540 -0.0150 63407TIP3 H1 284 3.133 6.966 9.935 0.4269 -0.9616 0.4065 63407TIP3 H2 285 3.237 6.930 10.039 1.6531 1.7334 0.2144 63408TIP3 OH2 286 3.541 8.715 10.721 -0.1812 0.1462 0.1721 63408TIP3 H1 287 3.500 8.738 10.804 -2.2430 -0.4656 -0.5960 63408TIP3 H2 288 3.623 8.763 10.720 0.7172 -1.0302 3.2462 63409TIP3 OH2 289 4.724 10.844 14.315 0.5165 -0.2316 -0.1111 63409TIP3 H1 290 4.689 10.776 14.373 0.7866 0.4409 0.8524 63409TIP3 H2 291 4.686 10.925 14.346 0.6446 0.1465 -0.9032 63410TIP3 OH2 292 2.526 8.892 10.009 0.3526 0.2635 -0.2455 63410TIP3 H1 293 2.614 8.885 9.972 0.2665 -0.4204 -0.3311 63410TIP3 H2 294 2.468 8.885 9.934 0.2248 0.6263 -0.1779 63411TIP3 OH2 295 1.603 8.686 11.311 -0.5595 0.3251 0.0103 63411TIP3 H1 296 1.662 8.761 11.306 -1.5407 1.2298 1.3869 63411TIP3 H2 297 1.529 8.717 11.362 -0.8117 -1.7178 0.9822 63412TIP3 OH2 298 4.387 1.053 13.381 -0.2295 0.0372 0.2614 63412TIP3 H1 299 4.353 1.069 13.294 2.3544 -1.2773 -1.1104 63412TIP3 H2 300 4.391 1.139 13.422 -1.5549 0.6585 -0.8636 63413TIP3 OH2 301 8.992 6.204 8.577 -0.0835 -0.2142 -0.2724 63413TIP3 H1 302 9.004 6.291 8.615 -0.6529 -0.0961 -0.3610 63413TIP3 H2 303 9.076 6.185 8.536 -0.5863 1.2086 -2.1295 63414TIP3 OH2 304 0.440 8.559 10.843 -0.4838 -0.0605 -0.2425 63414TIP3 H1 305 0.476 8.557 10.931 -1.0195 1.4069 0.0351 63414TIP3 H2 306 0.460 8.473 10.807 2.0046 0.1774 0.3822 63415TIP3 OH2 307 5.132 9.420 8.169 -0.6009 0.3477 -0.2846 63415TIP3 H1 308 5.208 9.378 8.208 -0.9112 0.6259 0.6663 63415TIP3 H2 309 5.078 9.348 8.137 -0.5653 0.0803 0.2504 63416TIP3 OH2 310 8.692 1.094 12.981 0.5223 0.0545 0.0256 63416TIP3 H1 311 8.615 1.075 12.926 0.5167 -2.9585 0.9292 63416TIP3 H2 312 8.760 1.035 12.948 1.0699 -0.5009 2.0468 63417TIP3 OH2 313 10.800 8.656 9.941 0.7548 0.5073 0.0938 63417TIP3 H1 314 10.813 8.573 9.895 -1.3897 0.1457 0.0561 63417TIP3 H2 315 10.809 8.722 9.872 -0.0280 0.1343 -0.3731 63418TIP3 OH2 316 10.267 0.643 14.729 -0.2819 0.0578 -0.0074 63418TIP3 H1 317 10.300 0.592 14.803 1.8311 0.4084 -0.6212 63418TIP3 H2 318 10.274 0.585 14.653 0.9687 0.7988 -0.4984 63419TIP3 OH2 319 4.025 5.518 7.897 0.1288 -0.4446 0.3437 63419TIP3 H1 320 3.976 5.523 7.979 -1.8636 0.1910 -0.8040 63419TIP3 H2 321 4.022 5.425 7.873 -0.6200 -0.4004 0.2418 63420TIP3 OH2 322 8.407 10.748 11.931 -0.0283 0.7700 0.5320 63420TIP3 H1 323 8.433 10.658 11.908 0.7809 0.5994 1.9191 63420TIP3 H2 324 8.490 10.793 11.947 -0.4373 1.7237 0.0368 63421TIP3 OH2 325 0.362 6.932 9.131 -0.1018 -0.4540 0.2868 63421TIP3 H1 326 0.453 6.957 9.116 1.2495 -2.2915 3.9466 63421TIP3 H2 327 0.348 6.857 9.073 1.5655 -1.5277 1.1794 63422TIP3 OH2 328 8.362 10.160 11.975 -0.0838 0.2586 -0.2915 63422TIP3 H1 329 8.335 10.224 12.041 -1.9029 -1.0098 0.2678 63422TIP3 H2 330 8.455 10.177 11.962 -0.2513 2.2252 0.6901 63423TIP3 OH2 331 0.646 9.378 10.153 0.9157 0.1454 0.4753 63423TIP3 H1 332 0.570 9.327 10.179 0.6816 -0.3415 -1.0754 63423TIP3 H2 333 0.639 9.386 10.058 1.6209 1.9939 0.5288 63424TIP3 OH2 334 2.880 8.108 13.141 0.3541 -0.0316 0.1889 63424TIP3 H1 335 2.899 8.197 13.172 0.2414 0.4849 -1.1900 63424TIP3 H2 336 2.834 8.120 13.058 -2.3090 -1.3208 1.3467 63425TIP3 OH2 337 2.339 6.584 12.443 -0.2501 0.0368 -0.1425 63425TIP3 H1 338 2.375 6.655 12.497 0.3658 -0.6472 0.3763 63425TIP3 H2 339 2.415 6.530 12.421 -0.6137 -0.1066 -1.0741 63426TIP3 OH2 340 0.221 6.998 8.722 -0.0900 0.1717 0.0083 63426TIP3 H1 341 0.214 6.963 8.634 -0.0192 -1.3558 0.5833 63426TIP3 H2 342 0.295 7.060 8.718 0.2187 -0.2417 -0.8758 63427TIP3 OH2 343 4.687 4.772 9.552 0.0928 0.1552 -0.2297 63427TIP3 H1 344 4.685 4.855 9.599 -2.4703 -0.3807 0.7636 63427TIP3 H2 345 4.657 4.794 9.464 1.4125 0.5756 -0.5951 63428TIP3 OH2 346 0.004 2.600 10.146 -0.0653 -0.4680 0.4099 63428TIP3 H1 347 0.052 2.520 10.171 1.6884 0.1385 -0.8030 63428TIP3 H2 348 0.055 2.637 10.074 -1.3775 1.2510 0.2962 63429TIP3 OH2 349 2.795 9.869 11.951 0.2194 -0.4281 0.2756 63429TIP3 H1 350 2.737 9.918 12.010 -1.3771 -1.5495 -0.2977 63429TIP3 H2 351 2.782 9.909 11.865 0.5763 -0.4661 0.2002 63430TIP3 OH2 352 10.314 0.411 10.183 0.2594 -0.4593 -0.4593 63430TIP3 H1 353 10.225 0.379 10.171 0.2071 -0.0570 -1.2131 63430TIP3 H2 354 10.335 0.391 10.275 -1.1945 0.9104 0.2082 63431TIP3 OH2 355 0.002 7.249 11.367 -0.5013 0.0605 -0.3651 63431TIP3 H1 356 0.082 7.215 11.326 -0.5960 -1.2304 0.4594 63431TIP3 H2 357 0.000 7.342 11.343 0.2125 -0.3081 -2.0293 63432TIP3 OH2 358 4.233 8.096 10.497 0.2193 0.1108 -0.2051 63432TIP3 H1 359 4.240 8.057 10.584 -0.1792 0.3396 -0.0687 63432TIP3 H2 360 4.319 8.133 10.480 0.4935 -0.5059 -0.1827 63433TIP3 OH2 361 1.444 10.228 9.673 -0.2021 0.1745 -1.0037 63433TIP3 H1 362 1.486 10.142 9.677 1.2162 0.8740 0.0413 63433TIP3 H2 363 1.373 10.222 9.737 -0.6560 -0.4712 -1.5466 63434TIP3 OH2 364 5.301 8.908 11.141 -0.2216 0.3891 -0.6310 63434TIP3 H1 365 5.257 8.948 11.066 -1.3518 -0.4858 -0.4513 63434TIP3 H2 366 5.304 8.815 11.120 -0.7216 0.1033 0.4924 63435TIP3 OH2 367 5.595 0.256 13.795 0.0766 0.1910 0.4080 63435TIP3 H1 368 5.667 0.320 13.795 -0.2467 0.5617 0.2339 63435TIP3 H2 369 5.518 0.308 13.820 -0.3800 0.0928 -0.7595 63436TIP3 OH2 370 1.253 8.349 12.030 -0.3202 -0.1574 0.1020 63436TIP3 H1 371 1.270 8.370 12.122 0.5005 0.4156 -0.1672 63436TIP3 H2 372 1.226 8.432 11.991 0.0597 -0.2372 -0.3344 63437TIP3 OH2 373 1.955 4.916 10.656 0.0320 0.4833 0.2332 63437TIP3 H1 374 1.878 4.965 10.628 -0.8780 1.1344 3.4201 63437TIP3 H2 375 2.020 4.982 10.679 0.2312 0.0789 0.8756 63438TIP3 OH2 376 4.762 9.249 11.836 0.2808 0.2884 -0.1400 63438TIP3 H1 377 4.716 9.281 11.758 -0.9977 1.7114 1.1144 63438TIP3 H2 378 4.750 9.154 11.834 0.3708 0.2920 -1.7225 63439TIP3 OH2 379 2.952 7.604 10.284 0.1434 0.7277 0.1669 63439TIP3 H1 380 2.993 7.629 10.201 -0.6584 -0.5172 -0.6303 63439TIP3 H2 381 2.915 7.686 10.317 -1.0756 0.9453 -1.6050 63440TIP3 OH2 382 1.434 4.353 8.672 0.2115 -0.0709 -0.0304 63440TIP3 H1 383 1.491 4.295 8.722 -0.2089 -0.0611 0.4717 63440TIP3 H2 384 1.430 4.314 8.584 1.1171 0.0239 -0.1179 63441TIP3 OH2 385 10.572 5.758 9.118 0.1918 -0.1850 -0.2693 63441TIP3 H1 386 10.579 5.835 9.061 -0.8481 0.1191 -0.0037 63441TIP3 H2 387 10.558 5.793 9.205 3.0428 -0.6142 0.4670 63442TIP3 OH2 388 0.492 11.297 13.154 -0.1836 -0.5509 -0.0133 63442TIP3 H1 389 0.523 11.372 13.205 2.7745 -1.2989 -0.4841 63442TIP3 H2 390 0.500 11.223 13.214 -1.0670 -0.8110 -0.2036 63443TIP3 OH2 391 9.864 3.714 10.152 0.2337 -0.1865 -0.1461 63443TIP3 H1 392 9.915 3.658 10.211 -0.6042 -0.6786 0.1202 63443TIP3 H2 393 9.896 3.692 10.064 0.3146 -0.6629 0.0005 63444TIP3 OH2 394 3.870 10.726 9.687 -0.3268 0.4404 -0.1578 63444TIP3 H1 395 3.794 10.780 9.710 0.7554 2.2562 -0.6904 63444TIP3 H2 396 3.923 10.782 9.630 1.3675 -0.8262 0.1085 63445TIP3 OH2 397 0.606 4.735 7.419 -0.6756 0.8692 0.9472 63445TIP3 H1 398 0.695 4.747 7.385 -0.1494 -0.1432 1.9014 63445TIP3 H2 399 0.569 4.822 7.419 -0.3758 1.0644 -1.2840 63446TIP3 OH2 400 7.309 5.296 14.294 0.1601 -0.1606 -0.1840 63446TIP3 H1 401 7.310 5.260 14.206 1.9168 2.3016 -1.3006 63446TIP3 H2 402 7.261 5.378 14.286 2.2952 1.2312 0.5610 63447TIP3 OH2 403 9.045 8.529 12.925 0.3191 0.1233 0.5855 63447TIP3 H1 404 9.127 8.495 12.889 0.0556 -0.5240 0.5705 63447TIP3 H2 405 9.067 8.556 13.014 0.8466 1.2067 0.1387 63448TIP3 OH2 406 10.486 5.321 9.937 -0.0074 0.1173 -0.2668 63448TIP3 H1 407 10.485 5.359 9.849 1.3824 0.1848 -0.2648 63448TIP3 H2 408 10.510 5.230 9.924 -2.3191 -0.5719 -0.1684 63449TIP3 OH2 409 4.392 6.857 14.838 -0.3384 0.5370 -0.2756 63449TIP3 H1 410 4.407 6.871 14.931 3.7901 0.9581 -0.7977 63449TIP3 H2 411 4.366 6.942 14.804 1.2816 1.2334 0.1154 63450TIP3 OH2 412 11.041 9.258 9.650 -0.0544 0.0782 -0.4521 63450TIP3 H1 413 10.953 9.228 9.675 0.0591 -0.7960 -1.0738 63450TIP3 H2 414 11.093 9.243 9.729 -0.3856 0.2825 -0.1889 63451TIP3 OH2 415 0.930 3.506 13.534 -0.0305 -0.5805 -0.1872 63451TIP3 H1 416 0.933 3.481 13.441 -3.9319 -1.4540 -0.2819 63451TIP3 H2 417 0.890 3.431 13.578 2.4158 -0.5017 2.4429 63452TIP3 OH2 418 6.729 6.271 12.966 -0.4500 0.0708 -0.1264 63452TIP3 H1 419 6.820 6.264 12.993 0.0547 -1.4651 -1.9606 63452TIP3 H2 420 6.724 6.352 12.915 0.5021 -0.9170 -1.8982 63453TIP3 OH2 421 0.944 8.639 11.840 0.5722 0.4181 0.1096 63453TIP3 H1 422 0.928 8.693 11.763 0.6909 -0.8732 -0.8381 63453TIP3 H2 423 0.873 8.663 11.900 0.2687 1.1724 -0.5274 63454TIP3 OH2 424 10.161 1.362 10.439 -0.0646 -0.0724 -0.0189 63454TIP3 H1 425 10.133 1.290 10.495 -2.6372 0.9281 0.1317 63454TIP3 H2 426 10.217 1.321 10.373 0.3445 -1.8032 1.3276 63455TIP3 OH2 427 9.979 2.025 8.664 -0.5045 -0.0641 0.2669 63455TIP3 H1 428 9.903 2.046 8.718 -0.1492 -1.8839 1.5370 63455TIP3 H2 429 9.982 1.930 8.662 1.5524 -0.0368 -0.0067 63456TIP3 OH2 430 8.610 11.020 9.637 0.2806 0.4409 0.6700 63456TIP3 H1 431 8.597 11.019 9.542 1.4236 -1.0959 0.4718 63456TIP3 H2 432 8.558 11.093 9.668 1.6447 2.4577 -1.4089 63457TIP3 OH2 433 1.422 7.291 9.740 0.2111 0.3527 -0.2024 63457TIP3 H1 434 1.371 7.278 9.820 0.1073 0.1244 -0.3059 63457TIP3 H2 435 1.501 7.337 9.769 -0.7819 2.1972 -0.2651 63458TIP3 OH2 436 1.279 1.166 11.855 0.0277 -0.1856 -0.1327 63458TIP3 H1 437 1.239 1.253 11.857 0.0598 -0.1799 1.5839 63458TIP3 H2 438 1.287 1.141 11.947 -2.0535 -2.9675 -0.5823 63459TIP3 OH2 439 1.139 5.454 10.819 -0.4553 0.6113 -0.5980 63459TIP3 H1 440 1.135 5.544 10.849 0.1234 0.3825 0.1922 63459TIP3 H2 441 1.121 5.459 10.725 -1.4907 1.4158 -0.3625 63460TIP3 OH2 442 8.529 4.316 8.690 0.0986 -0.4233 0.0530 63460TIP3 H1 443 8.482 4.294 8.610 -0.8565 0.6699 0.3014 63460TIP3 H2 444 8.473 4.284 8.761 0.7858 -1.0948 0.3112 63461TIP3 OH2 445 8.940 1.512 8.832 0.3056 -0.0555 -0.2622 63461TIP3 H1 446 9.023 1.547 8.862 -0.4865 1.4166 0.3362 63461TIP3 H2 447 8.878 1.536 8.901 -0.7344 -0.5762 -0.9862 63462TIP3 OH2 448 7.224 2.206 12.947 -0.4888 -0.3600 0.4689 63462TIP3 H1 449 7.298 2.262 12.923 -0.7875 0.1347 0.6912 63462TIP3 H2 450 7.245 2.121 12.909 -0.5739 0.1929 -0.8711 63463TIP3 OH2 451 10.674 5.399 15.285 -0.3527 -0.3079 -0.1260 63463TIP3 H1 452 10.581 5.379 15.276 -0.8821 0.5899 2.4130 63463TIP3 H2 453 10.680 5.494 15.270 0.1413 -0.3290 -0.0992 63464TIP3 OH2 454 3.100 0.111 14.480 0.5810 0.6588 -0.7990 63464TIP3 H1 455 3.060 0.084 14.398 0.1956 -0.8795 -0.1432 63464TIP3 H2 456 3.040 0.080 14.548 0.4781 2.6151 0.0680 63465TIP3 OH2 457 9.594 3.762 12.381 -0.5324 -0.1090 0.1582 63465TIP3 H1 458 9.652 3.687 12.368 -1.1225 -0.2095 -2.6375 63465TIP3 H2 459 9.647 3.826 12.428 1.0753 -1.0700 -0.2635 63466TIP3 OH2 460 0.126 7.440 10.875 -0.1808 0.0442 -0.1353 63466TIP3 H1 461 0.058 7.460 10.940 -0.2499 -0.9725 0.1084 63466TIP3 H2 462 0.077 7.412 10.798 -0.0796 -3.1681 0.8183 63467TIP3 OH2 463 1.662 0.213 8.413 0.1740 0.0707 0.0458 63467TIP3 H1 464 1.649 0.229 8.506 0.4792 -0.9182 0.2787 63467TIP3 H2 465 1.663 0.117 8.406 0.0602 0.1367 -0.9865 63468TIP3 OH2 466 6.006 2.863 8.353 0.5305 0.1196 0.3757 63468TIP3 H1 467 6.094 2.825 8.356 0.0328 -1.0679 0.4125 63468TIP3 H2 468 6.014 2.937 8.293 1.9422 1.0978 1.6682 63469TIP3 OH2 469 3.346 6.604 10.863 -0.2541 0.1679 -0.0438 63469TIP3 H1 470 3.369 6.688 10.824 0.7340 -0.5797 -1.1503 63469TIP3 H2 471 3.408 6.542 10.824 0.7901 -0.6547 2.7278 63470TIP3 OH2 472 10.383 4.434 13.924 0.3179 0.4931 0.1103 63470TIP3 H1 473 10.366 4.339 13.930 1.4905 0.2718 0.2005 63470TIP3 H2 474 10.377 4.453 13.830 0.8299 0.1759 0.0101 63471TIP3 OH2 475 3.503 1.312 8.674 -0.5846 -0.3839 -0.6850 63471TIP3 H1 476 3.477 1.233 8.723 1.7254 -0.6001 0.3025 63471TIP3 H2 477 3.537 1.371 8.741 1.0237 0.0168 -1.7950 63472TIP3 OH2 478 7.284 6.913 15.748 0.4231 0.0559 0.1747 63472TIP3 H1 479 7.263 6.932 15.840 -0.4065 0.1283 -0.0216 63472TIP3 H2 480 7.212 6.953 15.699 1.5427 1.1534 -0.5968 63473TIP3 OH2 481 10.535 6.746 10.973 0.2853 0.1518 -0.1861 63473TIP3 H1 482 10.618 6.792 10.988 0.7631 0.4108 -2.9674 63473TIP3 H2 483 10.560 6.654 10.964 0.0474 0.0258 0.4254 63474TIP3 OH2 484 1.591 1.426 13.984 -0.1742 0.4551 0.3772 63474TIP3 H1 485 1.621 1.380 14.062 0.3932 1.9107 1.0717 63474TIP3 H2 486 1.518 1.479 14.015 -0.5713 0.3095 -0.3060 63475TIP3 OH2 487 10.850 10.881 8.693 0.8277 0.0043 0.0073 63475TIP3 H1 488 10.916 10.873 8.624 0.0788 1.1818 -0.8878 63475TIP3 H2 489 10.815 10.969 8.682 0.7845 0.3009 2.0081 63476TIP3 OH2 490 9.471 5.796 13.270 0.3720 -0.1046 -0.2281 63476TIP3 H1 491 9.521 5.825 13.194 0.0739 -0.7908 -0.7004 63476TIP3 H2 492 9.537 5.783 13.339 0.6039 0.8221 -0.2625 63477TIP3 OH2 493 7.724 1.737 8.851 0.0442 -0.5227 -0.1909 63477TIP3 H1 494 7.764 1.820 8.877 1.0292 -0.2316 -2.4477 63477TIP3 H2 495 7.630 1.752 8.860 0.2445 -0.2509 2.3840 63478TIP3 OH2 496 3.345 3.418 14.487 0.2560 -0.5539 -0.1735 63478TIP3 H1 497 3.421 3.413 14.544 0.0943 0.3332 0.1300 63478TIP3 H2 498 3.290 3.345 14.514 1.0037 -1.2167 -0.4106 63479TIP3 OH2 499 1.341 8.336 11.489 0.1532 -0.2559 -0.5674 63479TIP3 H1 500 1.364 8.404 11.552 1.0361 -0.6039 -0.5058 63479TIP3 H2 501 1.299 8.268 11.542 0.1992 -0.2088 -0.4712 63480TIP3 OH2 502 3.998 4.704 13.871 0.1927 0.5293 0.3990 63480TIP3 H1 503 4.075 4.710 13.814 -0.7988 0.9594 -0.9293 63480TIP3 H2 504 3.926 4.679 13.812 -1.2017 2.5725 1.1323 63481TIP3 OH2 505 8.675 3.504 12.405 -0.0237 -0.1207 -0.6946 63481TIP3 H1 506 8.676 3.566 12.477 0.0026 0.3237 -1.0722 63481TIP3 H2 507 8.768 3.490 12.385 0.0066 -1.0912 0.0707 63482TIP3 OH2 508 1.951 2.775 11.420 0.1388 -0.2979 0.2068 63482TIP3 H1 509 2.034 2.782 11.375 -0.5705 -0.3095 -1.1415 63482TIP3 H2 510 1.896 2.842 11.380 -0.6018 -0.5066 0.8465 63483TIP3 OH2 511 0.054 3.680 10.159 -0.0209 -0.4371 -0.0814 63483TIP3 H1 512 0.091 3.594 10.179 1.3937 -0.5053 -2.5742 63483TIP3 H2 513 0.106 3.742 10.211 0.3595 -0.9211 0.1170 63484TIP3 OH2 514 5.136 8.040 7.750 0.2306 0.1899 -0.4271 63484TIP3 H1 515 5.080 7.976 7.705 0.5373 -0.6215 0.3018 63484TIP3 H2 516 5.225 8.017 7.723 0.5000 -0.8504 1.1754 63485TIP3 OH2 517 1.820 3.961 10.786 0.5487 0.2002 -0.5644 63485TIP3 H1 518 1.758 4.001 10.847 1.9910 0.7163 0.6217 63485TIP3 H2 519 1.765 3.920 10.720 -1.0834 0.0881 0.7843 63486TIP3 OH2 520 2.280 6.324 15.447 0.4521 0.1655 -0.0289 63486TIP3 H1 521 2.312 6.415 15.445 0.8624 0.0084 -1.1295 63486TIP3 H2 522 2.245 6.310 15.360 0.0779 -0.6374 0.2487 63487TIP3 OH2 523 1.857 6.011 14.257 0.1118 0.0290 -0.2738 63487TIP3 H1 524 1.899 6.097 14.248 -0.2011 0.0223 -2.1333 63487TIP3 H2 525 1.783 6.026 14.315 0.5335 0.8349 0.0684 63488TIP3 OH2 526 0.695 0.456 8.421 0.3826 0.2273 -0.4190 63488TIP3 H1 527 0.755 0.381 8.426 -1.4286 -1.2269 1.6503 63488TIP3 H2 528 0.661 0.453 8.332 1.4290 -0.5147 -0.8163 63489TIP3 OH2 529 11.344 7.591 14.286 -0.2281 -0.2110 0.2153 63489TIP3 H1 530 11.375 7.527 14.351 1.5090 -1.1744 -1.4502 63489TIP3 H2 531 11.424 7.634 14.255 -0.8841 -0.3361 -1.8072 63490TIP3 OH2 532 0.791 7.275 15.255 -0.9614 -0.7965 -0.0755 63490TIP3 H1 533 0.871 7.281 15.204 -0.0372 -2.0001 1.1625 63490TIP3 H2 534 0.761 7.366 15.264 2.0315 0.1279 2.1003 63491TIP3 OH2 535 8.018 3.770 12.939 0.3362 0.3809 -0.1699 63491TIP3 H1 536 7.975 3.847 12.975 1.1472 -0.2058 2.2837 63491TIP3 H2 537 8.013 3.705 13.009 0.5458 -1.4829 -1.7935 63492TIP3 OH2 538 10.673 2.225 12.218 -0.4140 0.5892 0.0961 63492TIP3 H1 539 10.769 2.226 12.217 -0.4057 0.9712 0.7167 63492TIP3 H2 540 10.649 2.281 12.291 -1.0751 -1.1153 1.2543 63493TIP3 OH2 541 1.588 5.825 14.612 -0.6607 -0.0012 -0.2103 63493TIP3 H1 542 1.623 5.739 14.634 0.3556 0.6251 0.7370 63493TIP3 H2 543 1.601 5.876 14.692 -1.3678 0.9972 -0.7205 63494TIP3 OH2 544 10.701 10.745 11.974 0.0028 0.5372 0.2787 63494TIP3 H1 545 10.702 10.684 12.048 -1.2642 -1.8816 -1.5446 63494TIP3 H2 546 10.793 10.757 11.952 0.3032 -1.8107 -0.0566 63495TIP3 OH2 547 5.899 6.787 9.945 0.0111 -0.0946 0.8480 63495TIP3 H1 548 5.890 6.791 10.040 -0.9233 2.6142 0.7263 63495TIP3 H2 549 5.811 6.802 9.911 0.3947 -0.5912 -0.4597 63496TIP3 OH2 550 1.603 8.888 14.381 -0.4389 0.0548 -0.2213 63496TIP3 H1 551 1.687 8.888 14.335 0.5425 -0.1994 1.4646 63496TIP3 H2 552 1.623 8.847 14.466 -1.1237 3.9884 2.1260 63497TIP3 OH2 553 9.842 10.218 13.962 -0.7514 -0.2482 -0.1984 63497TIP3 H1 554 9.885 10.298 13.991 -0.2659 -0.8601 0.8451 63497TIP3 H2 555 9.749 10.238 13.967 -0.6774 -0.1892 1.4549 63498TIP3 OH2 556 7.380 6.416 9.976 0.5536 -0.4726 -0.1023 63498TIP3 H1 557 7.391 6.437 9.883 -0.3963 0.4234 -0.0248 63498TIP3 H2 558 7.392 6.321 9.980 -0.7137 -0.7139 -1.3578 63499TIP3 OH2 559 8.404 6.568 10.762 -0.6013 0.3086 0.0828 63499TIP3 H1 560 8.428 6.511 10.835 0.9130 0.2287 -0.4392 63499TIP3 H2 561 8.323 6.611 10.790 -0.9781 -1.0007 1.0804 63500TIP3 OH2 562 11.395 8.136 10.346 -0.1171 -0.3752 -0.0526 63500TIP3 H1 563 11.324 8.196 10.370 0.0415 -0.6908 1.2430 63500TIP3 H2 564 11.437 8.113 10.429 2.3126 0.7838 -0.8610 63501TIP3 OH2 565 1.796 5.538 8.877 -0.2453 -0.0001 -0.2802 63501TIP3 H1 566 1.766 5.456 8.914 -0.6008 0.4881 0.5421 63501TIP3 H2 567 1.875 5.515 8.828 0.4803 -0.6039 1.1255 63502TIP3 OH2 568 3.426 7.048 14.311 0.2791 -0.2820 0.8307 63502TIP3 H1 569 3.347 7.017 14.266 -0.4259 -0.5885 2.2497 63502TIP3 H2 570 3.469 6.969 14.342 -0.5850 0.0017 2.8885 63503TIP3 OH2 571 7.076 4.503 13.464 -0.0282 -0.0751 0.1152 63503TIP3 H1 572 7.114 4.471 13.546 0.0258 -2.8169 -0.8679 63503TIP3 H2 573 6.983 4.516 13.484 -0.4344 -2.6522 0.2070 63504TIP3 OH2 574 1.358 3.103 10.543 0.1222 -0.1362 -0.4786 63504TIP3 H1 575 1.395 3.167 10.604 -0.6242 -0.0076 -0.1547 63504TIP3 H2 576 1.343 3.152 10.463 1.2174 -0.3326 -0.8315 63505TIP3 OH2 577 1.756 6.480 9.760 -0.4984 0.5153 -0.1399 63505TIP3 H1 578 1.689 6.413 9.744 0.7187 -0.8544 0.3383 63505TIP3 H2 579 1.726 6.556 9.710 -2.4665 -0.0048 0.1507 63506TIP3 OH2 580 6.856 7.663 14.270 0.0324 -0.3709 0.7648 63506TIP3 H1 581 6.930 7.691 14.216 0.3924 -2.1599 0.2551 63506TIP3 H2 582 6.805 7.743 14.284 0.4719 0.3511 -1.3566 63507TIP3 OH2 583 6.619 2.908 9.933 -0.4384 -0.1277 -0.1904 63507TIP3 H1 584 6.608 2.861 10.015 -0.6066 -0.6064 -0.4793 63507TIP3 H2 585 6.711 2.896 9.909 -0.1877 0.6826 0.3213 63508TIP3 OH2 586 9.931 4.850 11.791 0.1325 0.2101 0.2637 63508TIP3 H1 587 9.890 4.764 11.799 -2.0396 1.1697 0.4349 63508TIP3 H2 588 9.969 4.851 11.704 -0.0922 -0.8229 0.1476 63509TIP3 OH2 589 5.482 1.606 8.554 0.4364 0.2409 -0.7147 63509TIP3 H1 590 5.463 1.520 8.515 1.1099 0.0444 -0.6243 63509TIP3 H2 591 5.540 1.649 8.490 1.3364 0.0180 -0.0753 63510TIP3 OH2 592 10.143 11.518 9.360 -0.2486 -0.3741 0.5894 63510TIP3 H1 593 10.233 11.537 9.333 -0.5091 0.5958 0.3396 63510TIP3 H2 594 10.123 11.585 9.425 -1.4874 0.8003 -0.9111 63511TIP3 OH2 595 10.706 10.886 8.926 0.1233 0.3152 0.0626 63511TIP3 H1 596 10.639 10.818 8.930 0.3345 0.1443 1.4193 63511TIP3 H2 597 10.761 10.861 8.852 0.2623 -1.0708 0.6021 63512TIP3 OH2 598 5.192 2.582 14.671 -0.5361 -0.0731 0.3854 63512TIP3 H1 599 5.246 2.630 14.609 -0.5711 0.1288 0.5080 63512TIP3 H2 600 5.145 2.651 14.719 -1.4283 -0.2674 -0.1956 63513TIP3 OH2 601 10.106 4.567 8.721 0.1003 0.4373 0.8727 63513TIP3 H1 602 10.016 4.536 8.734 0.0366 -0.1410 -0.7830 63513TIP3 H2 603 10.156 4.488 8.702 0.5723 0.9761 -0.1698 63514TIP3 OH2 604 4.395 3.838 8.810 0.3408 -0.1668 -0.1770 63514TIP3 H1 605 4.425 3.902 8.876 -0.9481 0.9812 -0.6572 63514TIP3 H2 606 4.388 3.889 8.730 -0.6636 -0.9277 -0.5898 63515TIP3 OH2 607 8.067 6.266 12.165 0.4105 0.3661 -0.0596 63515TIP3 H1 608 7.986 6.308 12.136 0.0130 -0.0100 0.5025 63515TIP3 H2 609 8.046 6.228 12.250 0.5168 -1.6606 -0.8778 63516TIP3 OH2 610 11.367 4.006 8.063 -0.2691 -0.0065 0.0717 63516TIP3 H1 611 11.325 3.927 8.099 -0.1080 -0.3076 -0.3949 63516TIP3 H2 612 11.457 3.979 8.044 0.0413 0.5366 0.7276 63517TIP3 OH2 613 11.210 7.268 13.908 -0.2037 -0.2900 0.2553 63517TIP3 H1 614 11.190 7.326 13.981 -0.9591 2.0831 -1.7057 63517TIP3 H2 615 11.133 7.273 13.852 0.6968 -1.3078 -1.1484 63518TIP3 OH2 616 2.609 6.770 9.548 0.2956 -0.2822 -0.1313 63518TIP3 H1 617 2.553 6.722 9.487 1.0896 -1.2816 -0.1023 63518TIP3 H2 618 2.665 6.703 9.587 0.6801 0.5255 0.7419 63519TIP3 OH2 619 6.878 6.532 15.155 -0.0668 -0.9962 -0.1940 63519TIP3 H1 620 6.805 6.515 15.095 0.4291 1.2234 -1.5516 63519TIP3 H2 621 6.837 6.542 15.241 -1.0654 -1.9599 -0.5299 63520TIP3 OH2 622 5.647 4.907 13.123 0.7621 0.5044 0.0272 63520TIP3 H1 623 5.593 4.922 13.045 -1.1972 -0.2479 1.1535 63520TIP3 H2 624 5.684 4.993 13.143 -0.3016 1.1426 -0.6358 63521TIP3 OH2 625 6.977 11.555 12.923 -0.5692 -0.7138 -0.0644 63521TIP3 H1 626 6.935 11.484 12.971 1.4036 -0.7781 1.6917 63521TIP3 H2 627 6.970 11.631 12.981 0.9534 -0.5295 -0.0893 63522TIP3 OH2 628 10.320 7.765 11.700 0.4086 -1.0892 -0.2352 63522TIP3 H1 629 10.265 7.689 11.680 -1.1450 -0.0167 -0.3201 63522TIP3 H2 630 10.402 7.729 11.733 -0.5794 -2.7794 0.4953 63523TIP3 OH2 631 0.116 9.252 15.181 0.0891 -0.1277 0.0309 63523TIP3 H1 632 0.189 9.278 15.238 0.0892 0.1924 -0.1134 63523TIP3 H2 633 0.078 9.176 15.224 0.5257 -0.3111 0.0950 63524TIP3 OH2 634 2.555 9.866 13.602 -0.3102 -0.6881 -0.0447 63524TIP3 H1 635 2.633 9.830 13.643 0.6895 1.6034 0.2294 63524TIP3 H2 636 2.543 9.951 13.645 -4.2482 -1.7952 1.4667 63525TIP3 OH2 637 0.874 4.151 9.194 1.0108 0.1375 0.2560 63525TIP3 H1 638 0.828 4.117 9.117 -0.3730 0.8888 0.7037 63525TIP3 H2 639 0.956 4.186 9.160 -0.9341 3.5181 -1.5276 63526TIP3 OH2 640 10.336 2.566 12.406 -0.2920 -0.0425 -0.0628 63526TIP3 H1 641 10.327 2.619 12.485 0.0350 -0.8180 0.5118 63526TIP3 H2 642 10.253 2.576 12.360 -0.1963 1.0411 -0.0253 63527TIP3 OH2 643 9.036 0.413 10.534 -0.1748 0.5464 -0.2965 63527TIP3 H1 644 9.046 0.384 10.625 0.3430 0.2815 -0.4304 63527TIP3 H2 645 9.051 0.507 10.537 0.0747 0.5050 -0.1359 63528TIP3 OH2 646 1.174 7.380 12.541 0.3915 0.2862 0.4945 63528TIP3 H1 647 1.236 7.437 12.497 0.4547 -1.2583 -1.5818 63528TIP3 H2 648 1.216 7.358 12.625 1.5804 1.0764 0.1191 63529TIP3 OH2 649 8.826 11.455 12.599 -0.2556 1.5586 -0.6963 63529TIP3 H1 650 8.855 11.405 12.523 1.2394 -0.1994 0.9306 63529TIP3 H2 651 8.751 11.406 12.634 -0.0287 1.5472 -0.2119 63530TIP3 OH2 652 6.203 6.112 16.251 0.3410 -0.1901 -0.0360 63530TIP3 H1 653 6.287 6.108 16.206 -0.1552 1.2011 -1.1600 63530TIP3 H2 654 6.193 6.204 16.276 0.8185 -0.9331 3.4865 63531TIP3 OH2 655 1.358 2.467 12.606 -0.1561 0.5765 0.5156 63531TIP3 H1 656 1.405 2.385 12.620 0.3991 0.7432 -0.3083 63531TIP3 H2 657 1.286 2.465 12.669 0.4207 -0.0995 1.1615 63532TIP3 OH2 658 8.415 8.274 13.553 0.0973 -0.2317 -0.3916 63532TIP3 H1 659 8.405 8.237 13.641 -1.3119 -1.1908 -0.9149 63532TIP3 H2 660 8.503 8.249 13.526 0.5190 0.0074 0.7101 63533TIP3 OH2 661 4.889 3.132 14.917 0.0453 0.0772 0.3171 63533TIP3 H1 662 4.938 3.112 14.838 1.2553 -1.4864 1.4099 63533TIP3 H2 663 4.933 3.083 14.986 -0.5675 1.9071 2.1075 63534TIP3 OH2 664 1.999 2.311 12.221 -0.6765 0.2179 0.2848 63534TIP3 H1 665 2.044 2.393 12.240 1.1697 -1.0578 1.7748 63534TIP3 H2 666 1.952 2.289 12.301 -0.6011 -0.5072 0.1456 63535TIP3 OH2 667 4.239 7.075 14.714 0.7529 -0.2474 0.9098 63535TIP3 H1 668 4.298 7.110 14.648 0.0071 1.4240 1.0857 63535TIP3 H2 669 4.162 7.045 14.665 0.1282 1.1456 0.9964 63536TIP3 OH2 670 1.328 10.793 11.152 0.9664 -0.5999 -0.4423 63536TIP3 H1 671 1.335 10.764 11.243 0.5656 0.5960 -0.0133 63536TIP3 H2 672 1.238 10.825 11.144 1.1252 -0.3129 -1.1451 63537TIP3 OH2 673 7.442 3.605 10.588 0.0978 -0.5615 -0.0282 63537TIP3 H1 674 7.535 3.614 10.608 -0.2350 0.3293 1.1943 63537TIP3 H2 675 7.404 3.565 10.667 -0.2648 -2.8093 -1.2488 63538TIP3 OH2 676 10.437 1.727 9.135 0.3187 0.1600 -0.2729 63538TIP3 H1 677 10.441 1.676 9.053 0.1112 -0.7990 0.2938 63538TIP3 H2 678 10.473 1.812 9.112 -0.4955 0.1822 -1.5701 63539TIP3 OH2 679 8.306 2.353 10.312 0.3663 0.2348 0.5233 63539TIP3 H1 680 8.331 2.261 10.322 -1.5419 -0.3386 0.4943 63539TIP3 H2 681 8.227 2.362 10.365 0.0932 1.6807 -0.0766 63540TIP3 OH2 682 4.603 3.281 9.277 -0.1700 -0.0646 -0.0571 63540TIP3 H1 683 4.527 3.339 9.269 -0.0602 0.0288 -0.4517 63540TIP3 H2 684 4.594 3.241 9.363 -0.8577 -0.3166 -0.2368 63541TIP3 OH2 685 11.560 6.139 9.547 -0.0824 -0.4016 0.0354 63541TIP3 H1 686 11.480 6.085 9.545 -0.1825 -0.2458 -0.3017 63541TIP3 H2 687 11.631 6.076 9.555 -0.1792 -0.6112 -0.6502 63542TIP3 OH2 688 9.296 0.321 15.304 0.3595 0.2324 -0.7389 63542TIP3 H1 689 9.244 0.390 15.262 -0.4369 -0.0256 -0.1886 63542TIP3 H2 690 9.368 0.305 15.242 -0.4342 0.3021 -1.7052 63543TIP3 OH2 691 6.004 3.522 12.017 -0.3413 0.1391 0.1963 63543TIP3 H1 692 6.053 3.506 12.098 -0.5808 2.4678 0.8667 63543TIP3 H2 693 6.056 3.585 11.968 -2.0968 1.9247 0.4839 63544TIP3 OH2 694 0.503 10.255 15.094 -0.6539 0.0893 0.6955 63544TIP3 H1 695 0.590 10.257 15.134 -1.3597 -0.0782 2.3228 63544TIP3 H2 696 0.482 10.347 15.077 0.1497 0.0749 -0.4478 63545TIP3 OH2 697 5.834 6.070 12.231 0.3706 -0.1803 -0.6141 63545TIP3 H1 698 5.764 6.038 12.288 -1.0372 1.2570 -1.4214 63545TIP3 H2 699 5.837 6.007 12.159 1.1373 -1.1971 0.2847 63546TIP3 OH2 700 2.636 5.210 13.333 0.0335 -1.0833 -0.2296 63546TIP3 H1 701 2.583 5.282 13.298 2.2909 0.1450 -1.3914 63546TIP3 H2 702 2.635 5.144 13.264 -1.2567 -1.8080 0.4410 63547TIP3 OH2 703 0.792 5.628 9.698 0.2667 0.5098 0.4112 63547TIP3 H1 704 0.732 5.584 9.637 1.2281 -0.1843 -0.0687 63547TIP3 H2 705 0.785 5.721 9.677 -0.0508 0.3536 -0.1792 63548TIP3 OH2 706 4.175 4.960 13.119 -0.3020 0.0022 0.3909 63548TIP3 H1 707 4.246 4.906 13.083 0.5182 -0.1034 2.0740 63548TIP3 H2 708 4.199 5.049 13.096 0.3338 -0.0415 0.8641 63549TIP3 OH2 709 10.100 4.062 13.321 -0.2430 0.4862 0.2557 63549TIP3 H1 710 10.064 4.036 13.237 0.6709 0.1031 -0.0345 63549TIP3 H2 711 10.078 3.990 13.380 2.6380 -1.3025 -0.6393 63550TIP3 OH2 712 8.867 8.241 14.862 0.1563 -1.0170 -0.6441 63550TIP3 H1 713 8.913 8.325 14.865 0.3526 -1.1110 -0.9057 63550TIP3 H2 714 8.797 8.249 14.927 -1.0394 0.0647 -1.9983 63551TIP3 OH2 715 1.478 0.878 11.079 0.5745 0.1772 -0.9882 63551TIP3 H1 716 1.542 0.920 11.021 -0.4695 -0.6875 -2.8563 63551TIP3 H2 717 1.394 0.915 11.053 -0.0515 -1.0903 -0.8463 63552TIP3 OH2 718 3.825 5.589 9.121 0.0257 0.0195 0.1067 63552TIP3 H1 719 3.906 5.539 9.120 0.4053 0.6160 -0.8190 63552TIP3 H2 720 3.852 5.679 9.137 -0.0932 0.7050 -2.8852 63553TIP3 OH2 721 3.851 9.973 10.353 0.1426 0.6921 -0.2633 63553TIP3 H1 722 3.793 9.915 10.303 -0.1756 -1.2594 2.1750 63553TIP3 H2 723 3.939 9.938 10.340 -0.2287 -1.7940 2.7333 63554TIP3 OH2 724 7.679 2.665 9.928 -0.7043 -0.6746 0.5771 63554TIP3 H1 725 7.596 2.678 9.974 -0.8476 1.6714 -0.2410 63554TIP3 H2 726 7.673 2.720 9.850 0.8272 -2.0447 -0.5871 63555TIP3 OH2 727 9.926 5.367 9.055 -0.1676 -0.3829 0.0636 63555TIP3 H1 728 9.958 5.393 8.968 -0.6572 0.4835 0.1319 63555TIP3 H2 729 9.939 5.272 9.058 1.9479 -0.1476 -0.0996 63556TIP3 OH2 730 1.324 0.772 14.309 -0.6964 -0.7395 0.2363 63556TIP3 H1 731 1.339 0.710 14.381 0.0694 0.5165 1.2047 63556TIP3 H2 732 1.392 0.751 14.245 -0.3095 -0.7643 0.6508 63557TIP3 OH2 733 10.663 5.512 9.009 0.4539 -0.1107 -0.3533 63557TIP3 H1 734 10.632 5.592 9.051 2.0799 0.8180 -0.8226 63557TIP3 H2 735 10.735 5.541 8.953 -1.4307 -1.2889 -3.6738 63558TIP3 OH2 736 9.896 4.812 9.432 0.8879 0.0629 0.0656 63558TIP3 H1 737 9.929 4.732 9.474 -1.1016 -1.6228 -1.3538 63558TIP3 H2 738 9.954 4.881 9.463 1.6094 -1.6184 2.8022 63559TIP3 OH2 739 10.833 5.956 12.939 0.0403 -0.2527 0.6395 63559TIP3 H1 740 10.902 5.905 12.897 -0.3077 -1.2542 1.2528 63559TIP3 H2 741 10.875 5.999 13.013 0.0926 -0.5489 0.7812 63560TIP3 OH2 742 3.106 6.410 15.012 0.1683 -0.0523 -0.1238 63560TIP3 H1 743 3.146 6.454 15.088 0.4784 -0.2472 -0.1716 63560TIP3 H2 744 3.172 6.347 14.984 -0.2083 -0.4405 -0.1524 63561TIP3 OH2 745 11.085 9.870 15.122 0.2430 -0.2232 0.3322 63561TIP3 H1 746 11.076 9.791 15.069 -0.0662 0.8730 -1.3395 63561TIP3 H2 747 11.173 9.902 15.102 0.3844 -0.1634 1.0352 63562TIP3 OH2 748 0.463 0.092 7.799 -0.2976 -0.2930 0.8244 63562TIP3 H1 749 0.393 0.100 7.734 -0.4137 -2.1688 0.6788 63562TIP3 H2 750 0.540 0.128 7.756 -0.5611 -0.7338 -0.0280 63563TIP3 OH2 751 9.122 3.828 13.062 -0.1314 -0.0765 -0.0363 63563TIP3 H1 752 9.114 3.753 13.003 -0.3229 -1.5162 1.7676 63563TIP3 H2 753 9.033 3.845 13.091 -0.1266 1.0447 -0.6184 63564TIP3 OH2 754 2.906 1.984 9.513 -0.4782 -0.2180 -0.3709 63564TIP3 H1 755 2.826 1.999 9.564 0.0094 0.4255 0.2350 63564TIP3 H2 756 2.897 2.043 9.438 -0.6145 -0.2090 -0.3483 63565TIP3 OH2 757 6.421 10.585 12.117 -0.0556 0.5375 0.8191 63565TIP3 H1 758 6.476 10.663 12.118 -0.5662 0.9197 0.1270 63565TIP3 H2 759 6.356 10.602 12.048 0.2709 -0.7952 0.1426 63566TIP3 OH2 760 10.583 6.938 10.464 0.0277 -0.5564 -0.1751 63566TIP3 H1 761 10.543 6.985 10.537 2.5834 1.0003 0.3628 63566TIP3 H2 762 10.580 7.000 10.391 2.2867 0.0772 0.1864 63567TIP3 OH2 763 4.965 11.276 8.153 0.1352 0.2374 -0.1752 63567TIP3 H1 764 4.983 11.196 8.103 0.3843 0.3079 -0.2024 63567TIP3 H2 765 4.876 11.265 8.185 -0.3229 0.5444 -1.3106 63568TIP3 OH2 766 0.737 9.183 11.672 0.2379 -0.0814 0.1327 63568TIP3 H1 767 0.662 9.242 11.672 1.0277 0.9567 0.8335 63568TIP3 H2 768 0.749 9.159 11.764 1.1098 0.2087 0.0993 63569TIP3 OH2 769 9.757 2.009 8.856 -0.0393 -0.2790 0.4153 63569TIP3 H1 770 9.666 2.002 8.882 -0.1584 1.7118 0.6810 63569TIP3 H2 771 9.780 2.100 8.872 1.6355 -0.4253 -0.8444 63570TIP3 OH2 772 10.560 8.742 11.763 -0.1082 0.8609 -0.3201 63570TIP3 H1 773 10.651 8.761 11.739 0.0547 -0.9758 -1.3973 63570TIP3 H2 774 10.512 8.750 11.680 -0.7312 0.7435 0.0277 63571TIP3 OH2 775 4.747 1.883 14.915 0.3074 0.0573 0.4849 63571TIP3 H1 776 4.842 1.881 14.912 0.2993 -1.8477 -0.9338 63571TIP3 H2 777 4.725 1.909 15.004 2.1460 0.6137 0.7998 63572TIP3 OH2 778 8.561 10.040 11.201 -0.1511 0.2904 0.2963 63572TIP3 H1 779 8.503 9.981 11.152 1.5202 -0.5667 -0.7719 63572TIP3 H2 780 8.621 10.074 11.135 0.1346 1.7016 1.2444 63573TIP3 OH2 781 11.528 6.214 13.807 -0.2351 0.1496 0.5296 63573TIP3 H1 782 11.612 6.172 13.825 -0.0849 0.6245 0.9609 63573TIP3 H2 783 11.551 6.297 13.766 -0.4234 0.9188 1.9157 63574TIP3 OH2 784 2.795 5.780 11.260 0.5455 0.2303 -1.0309 63574TIP3 H1 785 2.829 5.845 11.322 1.0510 -0.1514 -0.9025 63574TIP3 H2 786 2.706 5.809 11.241 -0.0756 -0.3429 0.8263 63575TIP3 OH2 787 0.420 9.868 12.382 -0.0703 0.8827 0.5862 63575TIP3 H1 788 0.377 9.946 12.347 -0.2889 -0.0461 -1.3664 63575TIP3 H2 789 0.503 9.863 12.334 -1.5356 -1.8915 -2.0010 63576TIP3 OH2 790 3.807 8.477 7.719 -0.0329 0.4406 -0.4176 63576TIP3 H1 791 3.747 8.415 7.677 1.4439 -1.6881 0.4421 63576TIP3 H2 792 3.765 8.497 7.803 0.6272 -1.5226 0.4523 63577TIP3 OH2 793 6.975 10.002 11.854 -0.1353 -0.5333 -0.2784 63577TIP3 H1 794 7.058 9.994 11.805 0.8430 2.1305 0.7406 63577TIP3 H2 795 6.965 10.097 11.867 -1.0227 -1.0087 3.4685 63578TIP3 OH2 796 1.531 8.337 9.071 0.2557 0.3922 -0.5657 63578TIP3 H1 797 1.520 8.303 9.160 -1.2406 1.4820 -0.2845 63578TIP3 H2 798 1.601 8.284 9.033 0.3997 -0.6053 0.9986 63579TIP3 OH2 799 0.313 6.023 7.979 0.2342 0.5407 -0.6300 63579TIP3 H1 800 0.269 6.103 8.007 -1.4477 -0.5434 -0.0355 63579TIP3 H2 801 0.278 6.005 7.892 0.8496 0.6054 -0.8995 63580TIP3 OH2 802 11.073 4.647 9.757 0.0930 -0.3934 -0.1681 63580TIP3 H1 803 11.081 4.720 9.819 1.1165 1.1106 -1.9790 63580TIP3 H2 804 11.058 4.570 9.813 1.1304 0.8552 1.9579 63581TIP3 OH2 805 0.694 4.485 11.903 -0.2741 0.2046 0.4308 63581TIP3 H1 806 0.747 4.486 11.983 0.4195 -0.4492 -0.0076 63581TIP3 H2 807 0.734 4.418 11.849 -1.0036 0.3452 -0.2962 63582TIP3 OH2 808 5.155 8.271 11.513 0.2575 -1.0900 0.7865 63582TIP3 H1 809 5.154 8.263 11.418 -1.2857 1.0124 0.5442 63582TIP3 H2 810 5.213 8.346 11.529 0.2112 -1.1950 1.4630 63583TIP3 OH2 811 6.828 9.059 15.792 0.2410 0.6580 -0.2710 63583TIP3 H1 812 6.891 9.045 15.722 0.1400 1.4678 -0.5353 63583TIP3 H2 813 6.794 8.972 15.812 -0.8775 0.5835 -2.3120 63584TIP3 OH2 814 1.541 7.811 8.761 -0.2714 0.3441 0.4737 63584TIP3 H1 815 1.456 7.766 8.758 0.3031 -0.7492 0.0218 63584TIP3 H2 816 1.599 7.756 8.708 -0.1854 3.0632 -2.5507 63585TIP3 OH2 817 10.677 7.751 9.305 0.5702 0.6981 0.0949 63585TIP3 H1 818 10.762 7.784 9.333 1.9387 -0.1704 -2.6980 63585TIP3 H2 819 10.696 7.665 9.267 -1.6590 0.2374 -0.1034 63586TIP3 OH2 820 10.554 9.472 10.182 -0.0837 1.0851 0.1735 63586TIP3 H1 821 10.473 9.510 10.148 0.6713 1.1406 -1.6758 63586TIP3 H2 822 10.537 9.377 10.185 0.3555 0.8725 -2.0762 63587TIP3 OH2 823 9.456 1.501 14.720 -0.5028 -0.4914 -0.5570 63587TIP3 H1 824 9.362 1.486 14.733 0.0529 -3.4486 0.8267 63587TIP3 H2 825 9.494 1.489 14.807 1.2183 0.3100 -1.1657 63588TIP3 OH2 826 2.062 7.861 12.479 -0.1715 0.0703 -0.0244 63588TIP3 H1 827 2.015 7.909 12.411 0.4658 2.4120 1.0988 63588TIP3 H2 828 2.029 7.896 12.561 0.6933 -1.0811 0.8548 63589TIP3 OH2 829 4.281 10.643 9.849 0.3939 0.1323 -0.2903 63589TIP3 H1 830 4.305 10.616 9.760 -3.9167 -3.5106 -0.6902 63589TIP3 H2 831 4.336 10.589 9.905 -0.4267 -1.4735 -0.9555 63590TIP3 OH2 832 1.567 3.984 14.078 -0.0839 0.4073 0.1016 63590TIP3 H1 833 1.515 4.050 14.125 0.3934 1.0895 -0.3085 63590TIP3 H2 834 1.592 3.921 14.146 -0.9843 0.3593 0.4037 63591TIP3 OH2 835 11.288 5.341 13.598 -0.3018 0.4406 -0.1607 63591TIP3 H1 836 11.236 5.420 13.583 0.4137 1.4586 2.1752 63591TIP3 H2 837 11.239 5.293 13.666 1.5272 1.2651 1.8543 63592TIP3 OH2 838 2.656 3.918 11.606 -0.3181 -0.1538 -0.5321 63592TIP3 H1 839 2.647 3.824 11.590 0.7019 -0.1975 -0.8744 63592TIP3 H2 840 2.712 3.949 11.535 -0.4698 0.6804 -0.2937 63593TIP3 OH2 841 0.474 4.440 12.320 -0.2487 0.0302 -0.1666 63593TIP3 H1 842 0.390 4.409 12.286 1.2079 -1.3568 -2.8514 63593TIP3 H2 843 0.516 4.362 12.355 0.8754 0.1931 -1.0939 63594TIP3 OH2 844 6.378 5.115 9.596 0.6699 -0.7241 -0.5523 63594TIP3 H1 845 6.324 5.036 9.604 0.4595 -0.4447 1.2778 63594TIP3 H2 846 6.462 5.084 9.562 -0.0629 -1.4139 -1.8013 63595TIP3 OH2 847 2.325 9.534 11.363 -0.3638 -0.1031 0.1253 63595TIP3 H1 848 2.396 9.599 11.371 0.3800 -1.0350 1.5269 63595TIP3 H2 849 2.368 9.457 11.326 -0.9543 -0.2292 -0.2976 63596TIP3 OH2 850 10.788 0.945 7.177 -0.0039 0.2388 -0.7872 63596TIP3 H1 851 10.743 0.932 7.094 0.0433 -0.3225 -0.7272 63596TIP3 H2 852 10.881 0.954 7.153 0.3574 -2.4423 -0.6141 63597TIP3 OH2 853 3.203 8.465 12.665 0.0548 -0.3083 -0.3058 63597TIP3 H1 854 3.159 8.494 12.586 -1.0021 -0.8576 0.0587 63597TIP3 H2 855 3.132 8.447 12.727 0.8078 -0.8826 0.4199 63598TIP3 OH2 856 0.264 5.347 9.366 -0.3229 0.2373 -0.1833 63598TIP3 H1 857 0.344 5.330 9.316 0.0344 -0.8406 0.6869 63598TIP3 H2 858 0.245 5.439 9.352 1.1362 0.5348 -0.3462 63599TIP3 OH2 859 7.342 6.747 12.604 0.0661 0.2889 -0.0837 63599TIP3 H1 860 7.338 6.831 12.558 -3.5248 0.1110 -0.3984 63599TIP3 H2 861 7.342 6.771 12.696 -0.8108 0.6828 -0.1720 63600TIP3 OH2 862 10.479 0.904 10.772 0.0390 -0.6818 0.1571 63600TIP3 H1 863 10.430 0.943 10.700 -1.0929 0.2908 1.4083 63600TIP3 H2 864 10.494 0.813 10.744 -0.5739 -0.3887 -1.1964 63601TIP3 OH2 865 9.134 7.312 11.675 -0.2623 -0.2433 0.2846 63601TIP3 H1 866 9.110 7.227 11.713 2.1404 -1.6023 -1.0505 63601TIP3 H2 867 9.081 7.375 11.724 -1.8439 -2.4330 1.6007 63602TIP3 OH2 868 9.309 2.400 10.768 -0.3368 -0.8075 -0.5635 63602TIP3 H1 869 9.237 2.446 10.811 0.6589 2.3488 -1.9427 63602TIP3 H2 870 9.388 2.429 10.814 0.2772 -2.4452 -0.5029 63603TIP3 OH2 871 5.913 0.339 9.011 0.4974 -0.7308 0.1861 63603TIP3 H1 872 5.900 0.256 8.964 -1.0605 -0.3012 -0.2223 63603TIP3 H2 873 5.961 0.394 8.949 -0.0252 -0.7454 -0.2375 63604TIP3 OH2 874 4.900 9.181 12.782 -0.0592 -0.0904 0.1168 63604TIP3 H1 875 4.936 9.101 12.821 -1.9245 -1.1736 -0.2927 63604TIP3 H2 876 4.857 9.151 12.702 -0.8307 1.3329 -0.0250 63605TIP3 OH2 877 11.162 10.696 11.732 0.1611 0.1928 -0.1722 63605TIP3 H1 878 11.207 10.708 11.815 -2.3684 0.8262 1.2259 63605TIP3 H2 879 11.128 10.782 11.709 -1.1765 -0.4155 -0.6087 63606TIP3 OH2 880 5.877 6.773 12.531 -0.3667 -0.2179 -0.3932 63606TIP3 H1 881 5.893 6.777 12.437 0.9239 0.3250 -0.1816 63606TIP3 H2 882 5.815 6.701 12.543 -1.2422 0.2850 -1.7342 63607TIP3 OH2 883 3.101 7.588 10.060 0.4812 -0.5863 0.3584 63607TIP3 H1 884 3.171 7.554 10.115 0.0722 -1.1633 0.5328 63607TIP3 H2 885 3.067 7.511 10.014 0.1607 -0.2678 0.0598 63608TIP3 OH2 886 0.415 7.965 8.497 0.2871 0.0721 0.5474 63608TIP3 H1 887 0.464 7.901 8.445 2.3819 0.7059 1.6226 63608TIP3 H2 888 0.376 8.023 8.432 0.1595 -0.9980 -0.3803 63609TIP3 OH2 889 8.593 11.177 10.895 -0.3318 0.4364 0.2436 63609TIP3 H1 890 8.649 11.235 10.844 0.2496 0.8305 1.3110 63609TIP3 H2 891 8.602 11.092 10.852 -1.5214 1.1818 -1.5837 63610TIP3 OH2 892 9.280 5.393 10.915 -0.8299 -0.3432 -0.0113 63610TIP3 H1 893 9.228 5.412 10.993 1.5228 0.6715 1.4267 63610TIP3 H2 894 9.231 5.432 10.843 -1.7777 1.0942 1.3565 63611TIP3 OH2 895 1.713 5.091 13.598 -0.6251 1.0662 -0.2331 63611TIP3 H1 896 1.647 5.096 13.529 -0.4847 0.2157 -0.4348 63611TIP3 H2 897 1.730 4.998 13.610 -1.7160 1.0900 1.9935 63612TIP3 OH2 898 7.755 9.595 13.217 -0.0130 0.0309 0.0489 63612TIP3 H1 899 7.812 9.595 13.293 -1.0074 1.7671 0.8680 63612TIP3 H2 900 7.806 9.638 13.148 0.2107 0.1957 0.3157 63613TIP3 OH2 901 7.706 10.246 12.598 -0.0619 0.0113 0.4183 63613TIP3 H1 902 7.669 10.303 12.531 2.3875 -2.1638 -3.1321 63613TIP3 H2 903 7.662 10.162 12.584 2.2516 -1.1530 -0.2956 63614TIP3 OH2 904 0.480 9.764 9.408 0.1894 -0.3978 0.2223 63614TIP3 H1 905 0.398 9.763 9.359 1.0537 -0.2824 -1.2624 63614TIP3 H2 906 0.549 9.761 9.342 1.4577 2.1707 1.2621 63615TIP3 OH2 907 6.493 0.642 13.081 -0.0289 -0.2133 -0.2329 63615TIP3 H1 908 6.411 0.673 13.043 0.0006 0.9719 0.6215 63615TIP3 H2 909 6.548 0.619 13.006 -0.3987 0.9530 -0.8766 63616TIP3 OH2 910 11.474 9.460 12.874 -0.5117 -0.8189 0.0748 63616TIP3 H1 911 11.434 9.492 12.793 -2.9029 0.6489 1.6886 63616TIP3 H2 912 11.481 9.365 12.861 -2.9757 -0.9323 -1.0457 63617TIP3 OH2 913 9.987 7.565 10.402 -0.2360 -0.3826 -0.1971 63617TIP3 H1 914 10.023 7.492 10.351 1.7534 0.3634 0.0364 63617TIP3 H2 915 9.964 7.631 10.337 -0.0704 -0.4069 -0.2798 63618TIP3 OH2 916 3.335 5.356 13.925 0.0183 0.1882 -0.0686 63618TIP3 H1 917 3.417 5.396 13.897 -0.4563 1.2814 0.0810 63618TIP3 H2 918 3.267 5.413 13.891 -0.7968 -1.7738 -1.9640 63619TIP3 OH2 919 10.582 3.389 12.459 -0.3580 0.2658 -0.4507 63619TIP3 H1 920 10.622 3.401 12.545 0.1366 -1.8154 -0.3319 63619TIP3 H2 921 10.493 3.422 12.469 -0.4172 -0.2747 0.9794 63620TIP3 OH2 922 5.128 1.220 8.097 0.2136 -0.1866 0.0361 63620TIP3 H1 923 5.215 1.242 8.064 -0.1676 0.6666 -0.4501 63620TIP3 H2 924 5.072 1.289 8.063 0.0353 1.8540 3.9473 63621TIP3 OH2 925 10.400 8.306 8.289 0.3530 -0.1150 0.0795 63621TIP3 H1 926 10.488 8.276 8.312 1.5857 3.1671 0.0865 63621TIP3 H2 927 10.385 8.381 8.345 -0.8508 1.7331 -2.5321 63622TIP3 OH2 928 11.101 3.808 10.920 0.1574 -0.2070 -0.2632 63622TIP3 H1 929 11.017 3.784 10.960 0.3661 -1.2884 -0.4355 63622TIP3 H2 930 11.098 3.768 10.833 -0.1329 1.8064 -1.2418 63623TIP3 OH2 931 1.000 0.921 8.250 0.1282 0.1934 -0.0473 63623TIP3 H1 932 1.040 0.900 8.335 -0.5212 1.2510 0.5391 63623TIP3 H2 933 1.020 0.845 8.195 0.9430 -0.3163 0.9160 63624TIP3 OH2 934 4.365 4.112 8.993 -0.6103 0.1097 0.2659 63624TIP3 H1 935 4.443 4.147 9.036 0.3059 -0.4024 -0.9234 63624TIP3 H2 936 4.303 4.097 9.064 0.6901 -0.2911 1.3638 63625TIP3 OH2 937 7.797 8.579 11.732 -0.4533 0.5183 -0.6103 63625TIP3 H1 938 7.878 8.558 11.686 -1.0451 -0.4039 -1.2694 63625TIP3 H2 939 7.806 8.537 11.817 -0.7219 -0.5933 -1.1206 63626TIP3 OH2 940 7.909 3.089 8.027 -0.0721 0.2537 -0.2859 63626TIP3 H1 941 7.890 3.080 8.120 1.2376 1.2900 0.1126 63626TIP3 H2 942 7.945 3.004 8.001 -0.2760 0.0170 0.1908 63627TIP3 OH2 943 6.039 6.798 15.000 0.5331 0.3899 -0.4755 63627TIP3 H1 944 5.948 6.779 15.023 1.3043 -2.4185 0.7271 63627TIP3 H2 945 6.056 6.884 15.037 -0.8548 -0.2583 1.8348 63628TIP3 OH2 946 5.751 8.865 10.040 -0.2535 0.7087 -0.0141 63628TIP3 H1 947 5.804 8.787 10.054 -0.1871 0.9823 1.3909 63628TIP3 H2 948 5.709 8.881 10.125 -1.6747 1.1649 -0.7793 63629TIP3 OH2 949 3.661 9.230 13.528 -0.0476 0.1952 0.2222 63629TIP3 H1 950 3.593 9.172 13.561 0.1904 -0.4722 -0.4299 63629TIP3 H2 951 3.686 9.283 13.604 0.4047 -1.2154 1.0930 63630TIP3 OH2 952 5.450 10.530 11.686 -0.2423 0.5467 0.6011 63630TIP3 H1 953 5.377 10.545 11.626 -0.2608 -2.6671 -0.3739 63630TIP3 H2 954 5.520 10.586 11.654 -0.9503 0.5004 -1.1400 63631TIP3 OH2 955 4.477 3.109 8.279 -0.4183 0.0704 0.4183 63631TIP3 H1 956 4.481 3.098 8.374 0.0553 1.3686 0.5683 63631TIP3 H2 957 4.414 3.180 8.266 0.5929 0.8994 -0.1303 63632TIP3 OH2 958 8.516 8.564 13.163 0.2545 -0.0306 0.4555 63632TIP3 H1 959 8.452 8.501 13.197 -0.9350 0.5097 -0.6746 63632TIP3 H2 960 8.556 8.601 13.241 0.1766 -1.3686 1.1705 63633TIP3 OH2 961 11.182 4.355 12.235 -0.4085 -0.2551 -0.0912 63633TIP3 H1 962 11.274 4.342 12.255 -0.3222 -1.5114 -1.1580 63633TIP3 H2 963 11.159 4.281 12.178 -1.6245 0.9641 -1.2565 63634TIP3 OH2 964 6.713 6.107 11.576 0.4964 0.2129 -0.9353 63634TIP3 H1 965 6.795 6.060 11.559 1.1250 0.3790 1.3396 63634TIP3 H2 966 6.739 6.199 11.584 -0.2252 0.5342 -2.0830 63635TIP3 OH2 967 0.857 8.684 14.267 0.1021 0.4096 -0.0862 63635TIP3 H1 968 0.922 8.624 14.305 -0.5924 -1.3062 -1.4497 63635TIP3 H2 969 0.780 8.674 14.323 1.0592 2.7891 1.8055 63636TIP3 OH2 970 10.515 10.163 8.175 -0.0469 0.0155 0.3857 63636TIP3 H1 971 10.422 10.144 8.168 -0.5425 1.2753 2.8335 63636TIP3 H2 972 10.546 10.160 8.084 -2.2498 -1.2775 -0.4117 63637TIP3 OH2 973 3.751 3.577 9.498 -0.0048 0.5253 -0.1745 63637TIP3 H1 974 3.668 3.587 9.451 0.1940 1.5668 -0.3235 63637TIP3 H2 975 3.815 3.622 9.443 1.0758 -1.9254 -1.0708 63638TIP3 OH2 976 5.297 10.032 14.041 -0.2540 -0.5686 0.2092 63638TIP3 H1 977 5.349 9.994 13.970 -0.2512 -0.4280 0.1345 63638TIP3 H2 978 5.359 10.086 14.090 0.1750 -2.0326 1.3840 63639TIP3 OH2 979 9.221 8.405 7.948 -0.4515 0.0391 0.3418 63639TIP3 H1 980 9.285 8.362 7.891 -0.0608 0.1047 0.7236 63639TIP3 H2 981 9.271 8.429 8.026 -0.5380 1.6416 -0.0648 63640TIP3 OH2 982 3.017 8.032 9.042 0.4261 0.2037 0.4753 63640TIP3 H1 983 2.929 8.000 9.024 1.1255 -0.6165 -1.8179 63640TIP3 H2 984 3.063 7.957 9.080 1.1046 -0.5613 -1.7250 63641TIP3 OH2 985 9.089 6.240 13.833 -0.7515 -0.7193 -0.2859 63641TIP3 H1 986 9.072 6.146 13.831 0.3166 -0.9263 -2.5447 63641TIP3 H2 987 9.177 6.248 13.869 -0.2176 -0.7359 -1.5435 63642TIP3 OH2 988 5.336 2.159 11.581 0.3714 0.5668 0.3371 63642TIP3 H1 989 5.303 2.087 11.635 1.4375 -2.4974 -2.7101 63642TIP3 H2 990 5.262 2.219 11.573 -0.9624 -0.7420 2.1135 63643TIP3 OH2 991 8.248 3.755 14.244 0.0464 0.3419 0.0455 63643TIP3 H1 992 8.296 3.837 14.237 1.3415 -0.4107 -0.3258 63643TIP3 H2 993 8.315 3.689 14.262 -1.2431 -0.2420 3.6242 63644TIP3 OH2 994 1.730 0.337 13.813 -0.5372 -0.0523 0.2282 63644TIP3 H1 995 1.664 0.280 13.852 -0.9876 0.1449 -0.2298 63644TIP3 H2 996 1.762 0.288 13.737 -1.2851 0.5056 -0.4568 63645TIP3 OH2 997 10.605 7.280 13.047 -0.5408 0.0706 -0.1165 63645TIP3 H1 998 10.533 7.236 13.002 -0.7055 -0.6896 0.8445 63645TIP3 H2 999 10.678 7.217 13.043 -0.3074 0.3371 -0.0545 63646TIP3 OH2 1000 1.686 8.218 14.020 -0.1444 0.3265 -0.1192 63646TIP3 H1 1001 1.777 8.247 14.017 0.3648 -1.0739 0.7476 63646TIP3 H2 1002 1.654 8.231 13.931 0.3061 2.5584 -0.0231 63647TIP3 OH2 1003 7.222 2.129 8.788 0.5014 0.8451 -0.5775 63647TIP3 H1 1004 7.179 2.045 8.801 1.8462 0.5189 3.1824 63647TIP3 H2 1005 7.153 2.194 8.799 0.3701 0.2799 3.4317 63648TIP3 OH2 1006 9.041 5.605 15.189 0.0743 0.1614 -0.0838 63648TIP3 H1 1007 9.117 5.615 15.246 0.8070 -2.7741 -0.3845 63648TIP3 H2 1008 8.966 5.629 15.244 0.9284 -0.7251 1.5306 63649TIP3 OH2 1009 2.750 5.889 12.030 0.1659 -0.2372 0.0201 63649TIP3 H1 1010 2.779 5.949 11.960 0.8762 -0.6585 -0.0514 63649TIP3 H2 1011 2.678 5.840 11.991 -2.4744 2.5191 0.9589 63650TIP3 OH2 1012 9.942 1.716 8.582 0.3531 -0.1992 0.4849 63650TIP3 H1 1013 10.013 1.668 8.540 0.6271 -1.0849 1.8655 63650TIP3 H2 1014 9.864 1.697 8.529 0.4362 -2.3055 1.0345 63651TIP3 OH2 1015 2.970 5.391 10.623 0.2422 -0.5713 -0.4881 63651TIP3 H1 1016 3.006 5.455 10.561 0.8208 -0.5737 -0.1602 63651TIP3 H2 1017 2.998 5.423 10.709 -1.5557 0.0909 -0.1138 63652TIP3 OH2 1018 10.157 6.763 14.767 0.4443 -0.3575 -0.8889 63652TIP3 H1 1019 10.179 6.842 14.815 0.5404 0.0798 -1.6411 63652TIP3 H2 1020 10.082 6.726 14.814 0.7048 -0.0886 -0.2508 63653TIP3 OH2 1021 0.850 1.507 11.358 -0.2208 -0.1912 0.0059 63653TIP3 H1 1022 0.902 1.579 11.394 0.4515 -0.7907 0.2621 63653TIP3 H2 1023 0.824 1.537 11.271 1.7466 -0.4243 -0.7056 63654TIP3 OH2 1024 9.444 2.706 12.015 -0.1339 0.6074 0.2318 63654TIP3 H1 1025 9.427 2.669 11.928 1.3557 -1.2583 0.6695 63654TIP3 H2 1026 9.400 2.792 12.013 -2.5169 -0.5182 -1.3621 63655TIP3 OH2 1027 8.938 4.699 9.241 -0.3606 0.1291 -0.1178 63655TIP3 H1 1028 8.960 4.695 9.334 -2.0256 0.4779 0.3223 63655TIP3 H2 1029 9.021 4.720 9.197 -0.0975 2.9504 1.5469 63656TIP3 OH2 1030 9.902 9.456 8.969 0.3158 0.1559 0.6459 63656TIP3 H1 1031 9.925 9.379 8.917 0.1993 0.7737 -0.3541 63656TIP3 H2 1032 9.878 9.421 9.054 1.1015 -0.8409 0.4822 63657TIP3 OH2 1033 4.169 6.448 15.271 -0.5619 -0.1579 -0.2282 63657TIP3 H1 1034 4.222 6.380 15.229 1.4849 0.5729 1.0001 63657TIP3 H2 1035 4.227 6.523 15.278 -2.9096 1.9892 -2.0049 63658TIP3 OH2 1036 10.290 5.105 14.650 -0.7985 -0.2462 -0.0479 63658TIP3 H1 1037 10.326 5.077 14.733 0.4159 -0.5355 -0.6540 63658TIP3 H2 1038 10.218 5.043 14.633 -1.0423 -0.1958 0.7533 63659TIP3 OH2 1039 7.641 5.235 7.576 0.2143 -0.0195 -0.5905 63659TIP3 H1 1040 7.637 5.162 7.514 0.0116 -2.2630 1.8647 63659TIP3 H2 1041 7.727 5.274 7.562 0.1332 -0.3764 -2.3181 63660TIP3 OH2 1042 5.408 5.963 14.083 0.1665 0.2328 -0.0645 63660TIP3 H1 1043 5.383 5.892 14.142 -3.0982 1.5305 0.2761 63660TIP3 H2 1044 5.351 5.953 14.007 2.3307 0.3066 -1.8341 63661TIP3 OH2 1045 5.296 9.171 13.125 0.1765 0.0166 0.1356 63661TIP3 H1 1046 5.374 9.220 13.100 -0.2444 0.6708 0.0701 63661TIP3 H2 1047 5.227 9.204 13.067 -0.0457 -0.9007 -0.1409 63662TIP3 OH2 1048 3.827 10.703 10.676 -0.3957 -0.2974 0.2357 63662TIP3 H1 1049 3.746 10.695 10.727 0.5478 0.0727 1.8721 63662TIP3 H2 1050 3.821 10.634 10.610 -2.0649 -0.2289 0.2763 63663TIP3 OH2 1051 3.857 11.233 14.999 -0.0272 0.1185 0.3705 63663TIP3 H1 1052 3.868 11.144 14.965 0.3605 0.0411 0.6937 63663TIP3 H2 1053 3.768 11.235 15.032 -0.7222 0.4521 -1.4147 63664TIP3 OH2 1054 2.878 2.963 11.488 -0.4815 -0.2428 -0.3226 63664TIP3 H1 1055 2.839 2.891 11.538 -2.4520 -0.0471 -1.5180 63664TIP3 H2 1056 2.952 2.991 11.542 0.8534 -3.6230 -0.1551 63665TIP3 OH2 1057 3.491 6.562 11.716 -0.4371 -0.4950 0.7669 63665TIP3 H1 1058 3.463 6.625 11.650 -0.9898 -0.4912 1.0011 63665TIP3 H2 1059 3.460 6.598 11.799 0.6783 -0.2465 1.1069 63666TIP3 OH2 1060 0.946 6.904 12.712 -0.4375 -0.4116 0.1355 63666TIP3 H1 1061 0.976 6.888 12.802 1.6921 -1.5917 -0.7235 63666TIP3 H2 1062 0.985 6.988 12.689 1.0105 -1.1901 -0.4214 63667TIP3 OH2 1063 8.830 6.706 9.079 0.5165 -0.2914 0.1304 63667TIP3 H1 1064 8.850 6.612 9.085 -1.3829 -0.7461 -0.0713 63667TIP3 H2 1065 8.915 6.748 9.067 1.4788 -1.9229 0.9279 63668TIP3 OH2 1066 4.856 0.527 10.010 0.0855 -0.1401 0.4432 63668TIP3 H1 1067 4.823 0.512 9.922 -0.6432 0.2611 0.6364 63668TIP3 H2 1068 4.821 0.613 10.034 1.4907 0.4170 0.5683 63669TIP3 OH2 1069 5.705 9.910 11.420 0.3364 0.4330 0.8947 63669TIP3 H1 1070 5.728 9.963 11.344 -0.6093 -0.6716 -0.2175 63669TIP3 H2 1071 5.629 9.955 11.459 -0.0791 0.2438 0.3190 63670TIP3 OH2 1072 7.337 9.346 12.458 -0.1308 -0.9727 0.0975 63670TIP3 H1 1073 7.330 9.252 12.448 1.4085 -0.9252 -1.9780 63670TIP3 H2 1074 7.254 9.380 12.424 -0.6659 -1.5542 0.8033 63671TIP3 OH2 1075 5.512 5.570 12.245 -0.2524 0.6102 0.4868 63671TIP3 H1 1076 5.561 5.490 12.262 -1.4366 -0.4417 -0.9127 63671TIP3 H2 1077 5.457 5.581 12.322 2.1165 1.8930 2.1683 63672TIP3 OH2 1078 0.616 7.258 12.346 0.1884 -0.4521 0.1632 63672TIP3 H1 1079 0.526 7.267 12.377 0.2858 -1.1213 0.6738 63672TIP3 H2 1080 0.638 7.166 12.363 0.7156 -0.4924 -0.6498 63673TIP3 OH2 1081 2.266 7.384 12.809 0.3058 0.2581 0.1333 63673TIP3 H1 1082 2.262 7.369 12.715 0.9511 -2.2244 0.4305 63673TIP3 H2 1083 2.182 7.425 12.831 -0.7634 -1.1001 -1.2286 63674TIP3 OH2 1084 5.837 6.663 13.694 0.5217 -0.5774 -0.6592 63674TIP3 H1 1085 5.773 6.729 13.668 -0.4750 -1.3304 -0.1935 63674TIP3 H2 1086 5.922 6.703 13.675 0.1508 2.0868 2.3901 63675TIP3 OH2 1087 0.011 4.615 11.546 0.0485 0.2030 0.3196 63675TIP3 H1 1088 0.085 4.631 11.487 0.2167 -0.4182 0.3633 63675TIP3 H2 1089 0.049 4.580 11.626 -0.2994 -0.2684 0.2869 63676TIP3 OH2 1090 2.955 1.032 9.143 -0.2206 -0.7911 0.1917 63676TIP3 H1 1091 3.025 0.982 9.183 1.3990 0.7909 -0.5450 63676TIP3 H2 1092 2.987 1.053 9.056 -0.3368 2.3533 0.8008 63677TIP3 OH2 1093 9.746 1.098 10.186 -0.1047 0.3247 -0.6227 63677TIP3 H1 1094 9.657 1.062 10.195 -0.9870 2.4069 -0.4824 63677TIP3 H2 1095 9.802 1.035 10.232 -1.5206 -0.9203 -0.5129 63678TIP3 OH2 1096 4.556 0.109 13.236 -0.0419 0.8582 0.2991 63678TIP3 H1 1097 4.583 0.088 13.146 -1.0310 1.5361 -0.1676 63678TIP3 H2 1098 4.592 0.037 13.288 0.6169 0.4925 -0.6178 63679TIP3 OH2 1099 7.707 8.144 14.178 0.0786 -0.1032 0.1410 63679TIP3 H1 1100 7.673 8.191 14.102 -0.4498 -1.0896 -0.2563 63679TIP3 H2 1101 7.802 8.152 14.171 0.0296 -0.0117 -0.5088 63680TIP3 OH2 1102 5.486 10.499 11.978 -0.0679 -0.3852 0.2607 63680TIP3 H1 1103 5.472 10.409 12.008 -2.3565 -0.0574 0.3497 63680TIP3 H2 1104 5.455 10.500 11.888 -0.1883 0.3510 0.3016 63681TIP3 OH2 1105 8.940 6.014 11.222 0.3099 0.2411 0.0533 63681TIP3 H1 1106 8.879 6.034 11.293 -0.0256 0.3954 -0.2735 63681TIP3 H2 1107 8.932 5.920 11.208 0.6634 0.1443 0.4779 63682TIP3 OH2 1108 1.826 11.421 13.129 -0.0061 0.4730 0.3365 63682TIP3 H1 1109 1.909 11.467 13.118 1.1238 -1.3120 1.0806 63682TIP3 H2 1110 1.795 11.408 13.039 1.7130 -0.9025 -0.0975 63683TIP3 OH2 1111 0.221 4.661 13.113 -0.0586 -0.3390 -0.4197 63683TIP3 H1 1112 0.305 4.705 13.097 -0.3295 1.9290 3.2418 63683TIP3 H2 1113 0.237 4.603 13.187 -1.5944 -0.1184 0.1354 63684TIP3 OH2 1114 0.038 7.640 11.923 -0.5353 0.2402 0.2254 63684TIP3 H1 1115 0.083 7.680 11.848 1.4277 -0.4544 0.9638 63684TIP3 H2 1116 0.031 7.711 11.987 1.5843 -0.1132 0.9462 63685TIP3 OH2 1117 0.471 6.034 7.037 -0.3476 0.5301 0.4188 63685TIP3 H1 1118 0.526 6.093 7.088 1.0593 -0.8483 0.5657 63685TIP3 H2 1119 0.410 5.997 7.101 1.3193 -1.0846 1.1461 63686TIP3 OH2 1120 7.204 9.625 13.057 -0.2224 -0.0457 -0.0751 63686TIP3 H1 1121 7.242 9.713 13.066 -0.4435 0.1972 -1.4191 63686TIP3 H2 1122 7.277 9.570 13.028 -0.5429 0.1119 -1.1933 63687TIP3 OH2 1123 11.066 7.035 13.908 0.3700 -0.2464 -0.1883 63687TIP3 H1 1124 11.136 7.100 13.919 -0.2478 0.7413 -1.7350 63687TIP3 H2 1125 11.024 7.031 13.994 1.2967 0.3625 0.3167 63688TIP3 OH2 1126 8.762 10.794 14.581 0.0706 -0.0241 -0.5764 63688TIP3 H1 1127 8.853 10.815 14.601 -0.0876 0.2976 -0.1885 63688TIP3 H2 1128 8.759 10.698 14.579 0.2811 -0.0503 0.0663 63689TIP3 OH2 1129 9.981 4.303 13.205 -0.2062 -0.0558 0.2852 63689TIP3 H1 1130 9.945 4.214 13.206 0.6388 -0.4727 -1.3525 63689TIP3 H2 1131 9.928 4.352 13.267 -1.4608 -1.4220 0.3422 63690TIP3 OH2 1132 6.701 8.245 14.502 0.6273 0.3428 -0.3929 63690TIP3 H1 1133 6.673 8.217 14.589 1.5849 -0.8028 -0.4236 63690TIP3 H2 1134 6.776 8.301 14.518 -1.0523 2.7190 -0.3544 63691TIP3 OH2 1135 4.990 8.659 13.862 0.1246 -0.1208 1.0868 63691TIP3 H1 1136 5.083 8.655 13.839 -0.0209 0.8451 0.2606 63691TIP3 H2 1137 4.958 8.737 13.817 -1.5744 -1.6050 -0.4242 63692TIP3 OH2 1138 5.581 8.739 15.454 0.2498 -0.0718 0.2597 63692TIP3 H1 1139 5.526 8.800 15.405 0.8229 1.0933 1.0287 63692TIP3 H2 1140 5.625 8.687 15.386 -1.6425 -0.9415 -0.3679 63693TIP3 OH2 1141 3.971 6.418 15.065 -0.1395 0.2675 0.4061 63693TIP3 H1 1142 4.013 6.382 14.987 -1.6261 -0.8876 0.0757 63693TIP3 H2 1143 4.021 6.381 15.138 0.7669 0.7158 0.0279 63694TIP3 OH2 1144 7.256 9.011 15.290 0.0840 0.0324 0.5209 63694TIP3 H1 1145 7.295 8.924 15.297 -0.1161 0.0074 1.4916 63694TIP3 H2 1146 7.305 9.054 15.220 0.2827 -0.8007 0.1346 63695TIP3 OH2 1147 6.374 3.827 14.928 -0.2733 0.1716 0.5121 63695TIP3 H1 1148 6.372 3.798 15.019 1.6094 0.7059 0.7665 63695TIP3 H2 1149 6.389 3.921 14.932 1.0746 0.0276 -0.3104 63696TIP3 OH2 1150 3.915 5.279 9.138 0.0229 0.4142 0.0696 63696TIP3 H1 1151 3.955 5.193 9.153 -0.8793 -0.7273 -3.2135 63696TIP3 H2 1152 3.821 5.262 9.134 -0.1215 1.3097 -1.5461 63697TIP3 OH2 1153 0.436 10.986 14.659 0.4381 0.4645 0.3528 63697TIP3 H1 1154 0.392 10.982 14.744 -0.9842 -0.4883 -0.3993 63697TIP3 H2 1155 0.381 11.042 14.605 0.0227 -0.8467 -0.6441 63698TIP3 OH2 1156 5.776 10.390 13.477 0.1354 -0.0705 0.0319 63698TIP3 H1 1157 5.730 10.314 13.441 -1.4216 0.4573 0.8321 63698TIP3 H2 1158 5.856 10.354 13.514 0.9396 -0.8735 -2.2988 63699TIP3 OH2 1159 7.823 1.001 12.310 -0.3366 -0.0543 0.2324 63699TIP3 H1 1160 7.893 1.025 12.370 -0.5374 2.3574 -0.3814 63699TIP3 H2 1161 7.777 0.929 12.354 0.8183 0.1765 1.9233 63700TIP3 OH2 1162 1.409 -0.027 7.545 -0.2232 -0.3677 -0.3736 63700TIP3 H1 1163 1.483 0.017 7.502 -1.1014 3.0317 1.1894 63700TIP3 H2 1164 1.406 0.012 7.632 -1.4315 -3.4437 1.0890 63701TIP3 OH2 1165 3.545 7.421 15.003 -0.2564 -0.2136 1.0165 63701TIP3 H1 1166 3.456 7.392 15.024 0.3386 -1.0046 2.6588 63701TIP3 H2 1167 3.589 7.343 14.971 0.1067 -0.0549 1.1251 63702TIP3 OH2 1168 3.036 6.347 9.672 0.4154 0.1788 -0.4158 63702TIP3 H1 1169 3.026 6.342 9.767 -0.4960 -0.5559 -0.5379 63702TIP3 H2 1170 3.091 6.425 9.658 0.2922 0.4819 0.6880 63703TIP3 OH2 1171 0.666 10.410 12.667 0.3027 -0.0907 -0.1266 63703TIP3 H1 1172 0.723 10.403 12.744 0.6705 0.3388 -0.3550 63703TIP3 H2 1173 0.722 10.449 12.599 -0.8120 2.3590 0.2499 63704TIP3 OH2 1174 10.064 5.414 14.489 -0.3086 0.4995 -0.8372 63704TIP3 H1 1175 10.067 5.338 14.431 -1.4217 -0.4273 0.2664 63704TIP3 H2 1176 10.155 5.430 14.513 -0.1015 -0.8230 -0.6813 63705TIP3 OH2 1177 5.691 7.423 12.031 0.0922 -0.1202 0.7161 63705TIP3 H1 1178 5.664 7.341 11.988 1.2200 -0.2495 0.2085 63705TIP3 H2 1179 5.776 7.444 11.991 -0.1342 1.2551 0.9153 63706TIP3 OH2 1180 11.323 6.190 12.716 -0.2608 -0.0732 0.1132 63706TIP3 H1 1181 11.381 6.191 12.640 1.0690 2.0514 1.0674 63706TIP3 H2 1182 11.365 6.248 12.779 -1.5767 -1.3653 2.3039 63707TIP3 OH2 1183 1.303 6.460 8.703 -0.6077 -0.5771 -0.2592 63707TIP3 H1 1184 1.239 6.390 8.712 -0.2818 -1.1263 -1.7855 63707TIP3 H2 1185 1.320 6.465 8.609 3.1936 -1.9845 0.1605 63708TIP3 OH2 1186 9.597 6.401 11.699 -0.2032 0.0545 -0.2344 63708TIP3 H1 1187 9.504 6.407 11.720 -0.5502 0.1827 -1.7411 63708TIP3 H2 1188 9.630 6.332 11.757 -1.1260 0.3135 0.6282 63709TIP3 OH2 1189 1.010 6.608 14.284 0.2415 0.7033 0.4522 63709TIP3 H1 1190 0.945 6.594 14.215 -1.1309 0.2456 1.7670 63709TIP3 H2 1191 1.045 6.695 14.267 0.9593 0.0671 -1.5919 63710TIP3 OH2 1192 3.888 8.702 15.449 -0.0884 -0.5994 -0.3212 63710TIP3 H1 1193 3.938 8.750 15.383 2.1838 -0.4065 1.4125 63710TIP3 H2 1194 3.825 8.765 15.483 0.3000 0.0025 -0.6961 63711TIP3 OH2 1195 9.191 0.194 12.826 -0.5055 -0.5139 0.2578 63711TIP3 H1 1196 9.163 0.147 12.905 1.4250 0.1697 1.4085 63711TIP3 H2 1197 9.109 0.223 12.786 -1.5873 -1.9033 1.3518 63712TIP3 OH2 1198 0.933 2.180 14.812 -0.0917 0.4137 0.1235 63712TIP3 H1 1199 0.983 2.107 14.847 1.2562 1.4439 0.4668 63712TIP3 H2 1200 0.847 2.174 14.853 0.3294 -0.4034 0.9037 63713TIP3 OH2 1201 6.484 9.648 12.464 0.4321 0.3875 -0.0739 63713TIP3 H1 1202 6.536 9.596 12.525 0.8118 0.7918 -0.0487 63713TIP3 H2 1203 6.437 9.710 12.519 -0.0150 0.0755 -0.1048 63714TIP3 OH2 1204 2.943 10.535 11.445 0.5885 -0.3827 -0.0859 63714TIP3 H1 1205 2.914 10.447 11.467 1.4001 -0.7705 -0.5442 63714TIP3 H2 1206 2.867 10.591 11.465 0.3520 -1.0625 1.0092 63715TIP3 OH2 1207 5.822 4.464 10.572 -0.3250 -0.3438 0.3600 63715TIP3 H1 1208 5.821 4.557 10.552 -0.3806 -0.1691 1.1485 63715TIP3 H2 1209 5.914 4.445 10.593 -0.1988 -0.6042 -0.3981 63716TIP3 OH2 1210 2.926 3.311 10.351 -0.0907 0.4868 0.6659 63716TIP3 H1 1211 2.968 3.294 10.267 1.0999 1.4584 1.0413 63716TIP3 H2 1212 2.842 3.350 10.329 0.6072 1.6279 -0.0880 63717TIP3 OH2 1213 1.750 7.007 11.428 0.3239 0.2428 -0.8916 63717TIP3 H1 1214 1.781 7.017 11.337 1.4454 0.2676 -0.5229 63717TIP3 H2 1215 1.793 6.927 11.459 -0.3027 0.0675 -0.4755 63718TIP3 OH2 1216 4.456 8.868 11.743 0.4060 0.7277 -0.3313 63718TIP3 H1 1217 4.376 8.874 11.691 0.1629 1.2842 0.0936 63718TIP3 H2 1218 4.477 8.774 11.743 -0.2917 0.5599 -0.3743 63719TIP3 OH2 1219 5.682 6.024 11.724 -0.2424 0.2816 0.0515 63719TIP3 H1 1220 5.673 5.947 11.668 -0.9555 0.3410 0.0770 63719TIP3 H2 1221 5.727 5.992 11.802 -1.2443 -0.2914 0.4147 63720TIP3 OH2 1222 5.189 8.375 13.948 0.2931 -0.1689 -0.0905 63720TIP3 H1 1223 5.260 8.432 13.976 -0.9049 0.8530 1.0042 63720TIP3 H2 1224 5.224 8.329 13.871 1.3656 1.8824 -0.9143 63721TIP3 OH2 1225 11.445 6.456 12.480 -0.1724 0.0480 0.4553 63721TIP3 H1 1226 11.470 6.455 12.572 -0.6843 2.9103 0.7270 63721TIP3 H2 1227 11.514 6.507 12.437 -0.9209 0.3980 -0.3660 63722TIP3 OH2 1228 9.978 7.150 8.316 -0.2220 -0.2477 -0.1806 63722TIP3 H1 1229 10.012 7.062 8.297 0.4932 0.2083 -1.0763 63722TIP3 H2 1230 10.006 7.203 8.241 -0.3247 0.8399 0.5348 63723TIP3 OH2 1231 5.018 7.753 13.230 -0.1781 -0.0957 0.4696 63723TIP3 H1 1232 5.039 7.660 13.235 -0.8117 -0.2753 0.0240 63723TIP3 H2 1233 5.059 7.782 13.148 -0.2724 -0.0668 0.4320 63724TIP3 OH2 1234 7.993 5.542 12.287 -0.4135 -0.5128 -0.2909 63724TIP3 H1 1235 7.961 5.484 12.218 0.0328 -0.3091 -0.6756 63724TIP3 H2 1236 7.914 5.585 12.320 -0.5123 0.3412 -1.5522 63725TIP3 OH2 1237 8.395 10.945 11.663 -0.0171 -0.0901 0.2164 63725TIP3 H1 1238 8.302 10.941 11.639 -0.3359 0.6830 1.2514 63725TIP3 H2 1239 8.396 10.989 11.748 1.1802 -1.3328 0.8850 63726TIP3 OH2 1240 0.401 9.636 11.734 0.3668 0.2288 0.8072 63726TIP3 H1 1241 0.350 9.717 11.730 0.8590 0.5273 -2.1934 63726TIP3 H2 1242 0.336 9.566 11.741 -0.1937 0.7934 1.2896 63727TIP3 OH2 1243 10.517 6.484 12.281 -0.3172 0.1995 -0.1222 63727TIP3 H1 1244 10.433 6.494 12.325 -0.8553 0.4191 -1.1561 63727TIP3 H2 1245 10.536 6.391 12.286 -0.6869 0.1311 0.0015 63728TIP3 OH2 1246 6.392 3.378 8.485 0.8163 0.0701 -0.2211 63728TIP3 H1 1247 6.454 3.447 8.510 1.7621 -0.6637 -0.4757 63728TIP3 H2 1248 6.359 3.345 8.569 0.9477 0.3044 -0.0745 63729TIP3 OH2 1249 7.191 3.038 11.598 -0.4568 -0.0784 -0.0383 63729TIP3 H1 1250 7.138 3.083 11.531 -0.7417 0.0752 0.2865 63729TIP3 H2 1251 7.277 3.026 11.557 -0.1702 1.3655 0.1107 63730TIP3 OH2 1252 7.760 0.652 15.349 0.3747 -0.5579 0.4086 63730TIP3 H1 1253 7.855 0.656 15.352 0.5226 1.3161 -2.5213 63730TIP3 H2 1254 7.731 0.721 15.409 0.7171 -2.0155 2.3563 63731TIP3 OH2 1255 6.902 7.157 12.645 -0.6784 0.0858 -0.0815 63731TIP3 H1 1256 6.958 7.167 12.568 1.8068 -0.8607 1.4791 63731TIP3 H2 1257 6.908 7.064 12.666 -1.1508 0.3664 1.3501 63732TIP3 OH2 1258 8.787 7.890 7.869 -0.1791 -0.1160 0.0394 63732TIP3 H1 1259 8.865 7.876 7.816 -0.0684 -0.3992 0.2706 63732TIP3 H2 1260 8.816 7.876 7.959 -0.3245 0.5162 0.1900 63733TIP3 OH2 1261 10.072 6.986 13.767 -0.1143 0.1144 -0.0006 63733TIP3 H1 1262 10.110 6.999 13.854 0.9565 -2.7843 0.0736 63733TIP3 H2 1263 10.142 7.011 13.707 -0.4724 1.0763 -0.0314 63734TIP3 OH2 1264 10.235 5.672 7.629 0.5639 -0.5181 0.1923 63734TIP3 H1 1265 10.306 5.736 7.616 -0.1783 -0.1315 -2.5007 63734TIP3 H2 1266 10.279 5.587 7.622 0.8658 -0.2839 -0.9207 63735TIP3 OH2 1267 10.059 10.876 10.889 -0.3415 0.0460 -0.1748 63735TIP3 H1 1268 10.154 10.884 10.894 -0.3286 -0.2189 -0.0159 63735TIP3 H2 1269 10.040 10.861 10.796 -0.2367 0.2104 -0.2227 63736TIP3 OH2 1270 9.187 5.319 11.681 0.2358 -0.2074 -0.1679 63736TIP3 H1 1271 9.198 5.403 11.635 -0.0783 -0.1025 -0.0564 63736TIP3 H2 1272 9.176 5.344 11.773 -0.8054 -0.3021 -0.2561 63737TIP3 OH2 1273 2.893 10.717 14.293 -0.2946 -0.4110 -0.3224 63737TIP3 H1 1274 2.830 10.671 14.348 0.4112 1.1027 1.9275 63737TIP3 H2 1275 2.950 10.649 14.259 -1.0623 -1.4630 0.4249 63738TIP3 OH2 1276 6.040 2.380 10.593 0.0090 0.2232 -0.0692 63738TIP3 H1 1277 6.108 2.395 10.527 0.2524 1.7538 0.5052 63738TIP3 H2 1278 5.986 2.459 10.591 -0.1896 0.1426 1.3118 63739TIP3 OH2 1279 6.626 3.950 13.863 -0.1762 0.2146 -0.5818 63739TIP3 H1 1280 6.610 3.856 13.859 -1.0147 0.3803 -3.3316 63739TIP3 H2 1281 6.676 3.969 13.784 1.9138 1.8165 0.9888 63740TIP3 OH2 1282 2.392 3.789 9.764 0.4156 -0.3402 0.4402 63740TIP3 H1 1283 2.350 3.820 9.844 -2.2547 1.1717 -1.3878 63740TIP3 H2 1284 2.479 3.830 9.764 0.0505 0.4767 2.0363 63741TIP3 OH2 1285 6.274 5.682 16.173 -0.2494 -0.2294 -0.2993 63741TIP3 H1 1286 6.227 5.701 16.092 -2.0057 0.3049 0.7971 63741TIP3 H2 1287 6.235 5.741 16.238 0.2273 -1.5244 1.2264 63742TIP3 OH2 1288 7.905 5.228 14.293 -0.1146 -0.6637 0.0853 63742TIP3 H1 1289 7.889 5.184 14.210 0.0416 0.0184 -0.3180 63742TIP3 H2 1290 7.993 5.265 14.284 0.6558 -2.1026 1.2495 63743TIP3 OH2 1291 1.202 11.094 10.666 0.5047 -0.4459 -0.5552 63743TIP3 H1 1292 1.216 11.184 10.695 -0.2427 -0.4253 -0.2222 63743TIP3 H2 1293 1.280 11.072 10.615 -0.3340 1.2060 -2.6900 63744TIP3 OH2 1294 9.821 1.794 13.582 0.0805 -0.3141 0.3726 63744TIP3 H1 1295 9.900 1.788 13.528 -1.3522 -0.7984 -1.8103 63744TIP3 H2 1296 9.850 1.772 13.670 1.8168 -3.8234 -0.8789 63745TIP3 OH2 1297 7.470 0.434 10.293 0.1677 -0.2498 0.3519 63745TIP3 H1 1298 7.411 0.494 10.338 1.5116 0.2796 1.5076 63745TIP3 H2 1299 7.427 0.415 10.210 -1.2100 0.7657 0.7975 63746TIP3 OH2 1300 7.590 9.093 9.352 0.2674 -0.3747 -0.0423 63746TIP3 H1 1301 7.586 9.132 9.439 -0.2856 -1.4557 0.4448 63746TIP3 H2 1302 7.501 9.103 9.317 0.7122 0.8680 -0.8716 63747TIP3 OH2 1303 2.933 9.288 13.762 -0.3816 -0.3941 -0.2442 63747TIP3 H1 1304 2.966 9.262 13.676 0.1684 -0.8630 0.1012 63747TIP3 H2 1305 2.852 9.336 13.743 0.0331 0.0128 -1.0581 63748TIP3 OH2 1306 4.585 4.356 11.640 -0.1775 -0.1963 -0.3314 63748TIP3 H1 1307 4.630 4.441 11.640 -0.4935 0.0952 2.7988 63748TIP3 H2 1308 4.655 4.292 11.650 -0.1360 0.0118 0.9443 63749TIP3 OH2 1309 6.121 1.821 14.242 -0.5133 0.2683 0.1795 63749TIP3 H1 1310 6.072 1.753 14.196 -1.0796 -1.5165 3.1091 63749TIP3 H2 1311 6.054 1.879 14.278 -0.0364 2.4238 -2.1620 63750TIP3 OH2 1312 3.117 7.329 9.961 -0.4141 -0.0646 0.2452 63750TIP3 H1 1313 3.205 7.293 9.972 -0.3599 0.6434 2.7729 63750TIP3 H2 1314 3.060 7.270 10.009 -1.3372 -0.4190 -1.2201 63751TIP3 OH2 1315 6.050 10.448 11.081 0.6481 0.1247 -0.1351 63751TIP3 H1 1316 6.067 10.445 10.987 1.1197 0.8261 -0.0736 63751TIP3 H2 1317 6.111 10.384 11.119 0.8467 0.2499 -0.2459 63752TIP3 OH2 1318 0.082 6.207 8.747 -0.1413 -0.3334 0.4388 63752TIP3 H1 1319 0.041 6.131 8.789 -0.0772 0.5973 2.2910 63752TIP3 H2 1320 0.029 6.282 8.774 2.4693 0.8948 2.6830 63753TIP3 OH2 1321 0.403 1.354 11.928 -0.6376 0.4367 -0.1780 63753TIP3 H1 1322 0.412 1.362 11.833 -0.8887 1.7078 -0.1039 63753TIP3 H2 1323 0.349 1.429 11.954 0.5243 0.8636 1.1164 63754TIP3 OH2 1324 3.237 8.241 13.688 0.1640 0.6302 0.2973 63754TIP3 H1 1325 3.289 8.167 13.657 -1.6381 -0.5795 -0.0271 63754TIP3 H2 1326 3.164 8.201 13.735 0.0455 2.2905 1.6142 63755TIP3 OH2 1327 3.486 0.717 14.129 0.1455 -0.6823 0.1262 63755TIP3 H1 1328 3.415 0.659 14.102 -1.9755 -0.0312 3.7265 63755TIP3 H2 1329 3.455 0.805 14.108 -0.5013 -0.3476 2.2519 63756TIP3 OH2 1330 0.725 7.335 9.133 -0.4129 0.2752 0.2934 63756TIP3 H1 1331 0.753 7.397 9.065 0.0014 0.2399 0.4283 63756TIP3 H2 1332 0.661 7.383 9.185 -2.0978 -0.2672 -1.1815 63757TIP3 OH2 1333 3.021 2.272 12.969 0.5037 -0.6723 0.7122 63757TIP3 H1 1334 3.000 2.227 13.051 -0.4579 -0.2455 0.7128 63757TIP3 H2 1335 2.941 2.263 12.916 0.7552 -0.0615 0.2253 63758TIP3 OH2 1336 6.190 2.525 10.351 0.0469 0.1216 -0.0503 63758TIP3 H1 1337 6.214 2.526 10.259 -1.0753 0.8601 -0.3523 63758TIP3 H2 1338 6.139 2.605 10.364 -0.8472 -0.5721 0.9124 63759TIP3 OH2 1339 4.324 6.449 11.498 -0.0537 0.0585 0.2709 63759TIP3 H1 1340 4.278 6.481 11.576 -0.7733 1.2029 -0.5830 63759TIP3 H2 1341 4.378 6.377 11.529 -1.3001 -0.3380 1.5849 63760TIP3 OH2 1342 0.269 3.967 12.852 0.2568 0.4594 0.2003 63760TIP3 H1 1343 0.212 3.935 12.781 1.0106 0.8944 -0.6088 63760TIP3 H2 1344 0.277 3.891 12.911 -1.7283 0.5860 0.7352 63761TIP3 OH2 1345 6.173 7.554 12.753 0.4246 0.0208 -0.3390 63761TIP3 H1 1346 6.231 7.478 12.742 0.5085 -0.0160 0.3074 63761TIP3 H2 1347 6.127 7.537 12.835 -1.2346 -0.4144 -1.3226 63762TIP3 OH2 1348 10.030 4.397 11.435 -0.2566 -0.3706 -0.0327 63762TIP3 H1 1349 10.030 4.491 11.416 1.3625 -0.6135 -1.4492 63762TIP3 H2 1350 9.937 4.375 11.447 -0.7890 1.1082 -1.2091 63763TIP3 OH2 1351 0.899 0.822 11.130 -0.0309 -0.1148 -0.2137 63763TIP3 H1 1352 0.905 0.747 11.071 -0.0605 1.4804 -2.3634 63763TIP3 H2 1353 0.806 0.826 11.155 0.2903 -1.8014 1.3693 63764TIP3 OH2 1354 7.071 6.815 11.915 -0.8665 0.0111 0.0119 63764TIP3 H1 1355 7.162 6.796 11.892 -0.0772 2.0673 1.1726 63764TIP3 H2 1356 7.066 6.800 12.009 -1.9176 -0.6553 -0.1321 63765TIP3 OH2 1357 3.663 4.436 14.815 0.1446 -0.7850 0.3129 63765TIP3 H1 1358 3.683 4.503 14.749 2.1114 -1.0602 0.5676 63765TIP3 H2 1359 3.620 4.485 14.885 -0.4853 -0.1961 -0.4606 63766TIP3 OH2 1360 10.854 2.768 14.325 0.0051 -0.2828 -0.2686 63766TIP3 H1 1361 10.945 2.776 14.298 -0.1288 0.3069 -0.5652 63766TIP3 H2 1362 10.821 2.858 14.327 -0.5290 -0.4759 -0.0233 63767TIP3 OH2 1363 4.258 5.310 10.655 0.3570 -0.1798 0.3122 63767TIP3 H1 1364 4.337 5.267 10.621 -0.1455 -1.2667 0.4917 63767TIP3 H2 1365 4.197 5.308 10.582 0.1685 -0.1907 0.4712 63768TIP3 OH2 1366 10.562 10.838 9.569 -0.5848 0.1857 0.0366 63768TIP3 H1 1367 10.539 10.909 9.628 -0.1347 -0.4815 1.0540 63768TIP3 H2 1368 10.489 10.833 9.507 -2.6257 -1.0418 2.3647 63769TIP3 OH2 1369 6.707 8.915 10.482 0.2632 -0.5088 0.2089 63769TIP3 H1 1370 6.722 8.833 10.434 1.0571 -0.1919 -0.0968 63769TIP3 H2 1371 6.614 8.931 10.472 0.2580 -0.9078 -0.4981 63770TIP3 OH2 1372 3.432 2.601 7.708 -0.8732 -0.2615 0.6173 63770TIP3 H1 1373 3.426 2.508 7.686 -0.5468 0.3917 -2.8147 63770TIP3 H2 1374 3.446 2.645 7.624 0.3683 2.7999 2.2485 63771TIP3 OH2 1375 8.445 1.892 11.421 0.2978 0.2291 -0.3853 63771TIP3 H1 1376 8.366 1.841 11.440 0.5043 0.0186 -0.0797 63771TIP3 H2 1377 8.469 1.869 11.332 -0.8309 1.4117 -1.0333 63772TIP3 OH2 1378 8.593 10.515 10.957 -0.3220 0.0573 -0.1116 63772TIP3 H1 1379 8.559 10.491 10.871 -0.0800 -0.6830 -0.0058 63772TIP3 H2 1380 8.672 10.567 10.938 0.3236 -0.9814 -0.3401 63773TIP3 OH2 1381 9.048 8.204 10.625 0.1133 -0.2543 0.0799 63773TIP3 H1 1382 9.121 8.151 10.594 1.4806 1.2045 0.6619 63773TIP3 H2 1383 8.973 8.174 10.574 1.1205 -1.7585 -0.5754 63774TIP3 OH2 1384 1.767 2.973 12.503 -0.8787 0.3335 -0.2413 63774TIP3 H1 1385 1.681 2.932 12.488 -0.5908 -0.6297 0.6185 63774TIP3 H2 1386 1.800 2.992 12.415 -1.4521 -0.4036 -0.6313 63775TIP3 OH2 1387 2.327 8.806 7.512 0.1842 0.2813 0.1436 63775TIP3 H1 1388 2.337 8.767 7.426 -3.8170 1.3773 -1.0459 63775TIP3 H2 1389 2.339 8.733 7.573 -0.9248 -1.4625 -1.6075 63776TIP3 OH2 1390 9.736 3.253 12.236 0.4944 -0.1981 -0.2375 63776TIP3 H1 1391 9.660 3.199 12.258 0.6663 -0.7589 -0.9603 63776TIP3 H2 1392 9.804 3.224 12.297 0.9145 -1.6168 -1.3026 63777TIP3 OH2 1393 3.646 0.556 14.345 0.1835 -0.0573 -0.3114 63777TIP3 H1 1394 3.708 0.516 14.284 0.4624 0.8804 -0.6515 63777TIP3 H2 1395 3.646 0.649 14.322 -0.4721 0.1399 0.4537 63778TIP3 OH2 1396 3.315 10.496 11.598 0.0422 -0.6094 0.0943 63778TIP3 H1 1397 3.278 10.534 11.677 1.8303 -1.0135 1.1830 63778TIP3 H2 1398 3.331 10.570 11.540 1.6159 0.1017 1.3831 63779TIP3 OH2 1399 9.886 0.861 14.282 -0.2120 0.1054 -0.9604 63779TIP3 H1 1400 9.924 0.824 14.202 -1.9022 -0.4718 -1.5416 63779TIP3 H2 1401 9.827 0.793 14.314 0.3071 0.3973 0.7153 63780TIP3 OH2 1402 5.416 4.030 9.940 -0.5078 -0.1536 0.9775 63780TIP3 H1 1403 5.394 4.119 9.968 0.7755 0.5060 -0.0119 63780TIP3 H2 1404 5.334 3.996 9.904 -0.9758 0.6786 1.2146 63781TIP3 OH2 1405 10.808 8.624 14.036 -0.2000 -0.1693 0.0412 63781TIP3 H1 1406 10.823 8.719 14.030 1.2864 -0.3395 0.6405 63781TIP3 H2 1407 10.713 8.615 14.036 -0.3790 1.1932 -1.8591 63782TIP3 OH2 1408 0.488 7.467 14.438 -0.5420 0.6949 -0.2266 63782TIP3 H1 1409 0.559 7.488 14.499 -0.5829 1.9503 -0.5745 63782TIP3 H2 1410 0.528 7.480 14.351 -0.9725 0.6196 -0.4379 63783TIP3 OH2 1411 2.229 3.457 12.380 -0.0968 -0.1311 -0.0488 63783TIP3 H1 1412 2.257 3.375 12.339 -2.3693 -0.6470 -0.7400 63783TIP3 H2 1413 2.290 3.471 12.453 2.4241 -0.6033 -1.9506 63784TIP3 OH2 1414 6.122 10.609 7.293 -0.0094 -0.3828 -0.2092 63784TIP3 H1 1415 6.032 10.640 7.282 -0.1167 -1.2884 -2.5038 63784TIP3 H2 1416 6.145 10.572 7.208 1.6249 -2.5722 1.0753 63785TIP3 OH2 1417 4.036 9.086 14.684 -0.6941 0.0843 0.1794 63785TIP3 H1 1418 4.072 9.122 14.765 -0.9068 -1.3662 0.9413 63785TIP3 H2 1419 4.002 9.163 14.638 0.5561 1.0915 0.8614 63786TIP3 OH2 1420 0.474 7.768 13.586 -0.3243 0.2010 -0.2164 63786TIP3 H1 1421 0.379 7.753 13.592 -0.3781 1.0749 2.0882 63786TIP3 H2 1422 0.488 7.850 13.634 1.9606 -1.6610 2.6188 63787TIP3 OH2 1423 6.371 4.191 13.755 -0.7158 -0.1056 0.0549 63787TIP3 H1 1424 6.342 4.144 13.833 -1.3316 -0.9086 -0.6462 63787TIP3 H2 1425 6.460 4.220 13.776 -0.3147 -1.5983 0.4903 63788TIP3 OH2 1426 0.854 9.606 8.038 0.2437 -0.0740 -0.2580 63788TIP3 H1 1427 0.840 9.596 7.944 -2.1490 -1.6914 0.2001 63788TIP3 H2 1428 0.949 9.618 8.047 0.6227 -0.6966 -2.7830 63789TIP3 OH2 1429 8.687 7.804 9.214 -0.4303 -0.1804 0.5126 63789TIP3 H1 1430 8.645 7.864 9.276 -0.2111 -0.9730 1.4581 63789TIP3 H2 1431 8.774 7.789 9.251 -0.0983 -0.2467 -0.2801 63790TIP3 OH2 1432 11.146 9.626 9.272 -0.3668 0.2675 -0.2191 63790TIP3 H1 1433 11.073 9.686 9.260 -0.0911 1.0386 1.6355 63790TIP3 H2 1434 11.146 9.606 9.366 0.4505 -1.4861 -0.5430 63791TIP3 OH2 1435 6.949 6.949 15.025 0.7791 -0.1925 -0.5789 63791TIP3 H1 1436 6.950 6.857 14.997 0.5258 -0.6731 0.9146 63791TIP3 H2 1437 6.871 6.986 14.984 0.5484 -0.8059 -0.7046 63792TIP3 OH2 1438 4.782 1.405 13.275 -0.3982 0.2459 0.3169 63792TIP3 H1 1439 4.719 1.474 13.295 -1.0752 -0.5576 1.0770 63792TIP3 H2 1440 4.833 1.395 13.355 0.0070 0.1924 0.0509 63793TIP3 OH2 1441 0.418 6.507 13.282 0.3093 0.1394 0.2746 63793TIP3 H1 1442 0.457 6.516 13.369 0.0309 0.7471 0.3383 63793TIP3 H2 1443 0.329 6.540 13.293 0.6897 1.4696 -0.5608 63794TIP3 OH2 1444 6.117 4.987 9.236 -0.4838 0.2498 0.0189 63794TIP3 H1 1445 6.081 4.898 9.237 0.7970 -0.3026 0.7896 63794TIP3 H2 1446 6.176 4.987 9.160 -0.6060 0.4893 -0.0743 63795TIP3 OH2 1447 10.017 9.751 9.731 -0.4570 0.8261 0.0545 63795TIP3 H1 1448 10.068 9.785 9.805 1.6331 -0.9939 -0.4347 63795TIP3 H2 1449 9.978 9.670 9.764 0.1214 0.2385 -0.6487 63796TIP3 OH2 1450 4.303 0.019 7.433 -0.4188 -0.1264 -0.2595 63796TIP3 H1 1451 4.271 -0.048 7.373 -0.4945 -0.5646 0.2561 63796TIP3 H2 1452 4.224 0.051 7.477 -0.1716 -1.4858 1.2977 63797TIP3 OH2 1453 3.330 11.561 12.621 -0.2287 -0.5268 0.2636 63797TIP3 H1 1454 3.239 11.531 12.628 -0.2857 -0.3734 0.1835 63797TIP3 H2 1455 3.363 11.517 12.542 -0.6993 0.6069 -0.5834 63798TIP3 OH2 1456 9.240 5.128 14.522 0.0618 0.6216 -0.4042 63798TIP3 H1 1457 9.270 5.113 14.433 -0.3021 0.5998 -0.5240 63798TIP3 H2 1458 9.163 5.184 14.513 -1.3258 -1.1596 -0.2787 63799TIP3 OH2 1459 10.139 1.817 11.575 0.2257 -0.1030 -0.1585 63799TIP3 H1 1460 10.141 1.791 11.483 0.2336 1.5048 -0.6283 63799TIP3 H2 1461 10.050 1.849 11.589 -0.3761 -2.0547 0.9340 63800TIP3 OH2 1462 9.587 0.622 11.149 -0.1063 -0.1696 0.0127 63800TIP3 H1 1463 9.651 0.572 11.099 -1.0868 -0.0012 -1.4602 63800TIP3 H2 1464 9.639 0.668 11.215 0.9794 -1.9593 0.4589 63801TIP3 OH2 1465 8.271 0.289 8.974 0.2040 0.6031 -0.0767 63801TIP3 H1 1466 8.341 0.345 8.939 -0.0880 2.3145 1.8730 63801TIP3 H2 1467 8.196 0.306 8.917 0.1020 2.3241 0.5053 63802TIP3 OH2 1468 11.077 9.027 8.373 0.7714 0.5406 0.0054 63802TIP3 H1 1469 11.003 9.062 8.324 -1.4375 -1.2681 1.8069 63802TIP3 H2 1470 11.092 9.092 8.443 -1.5861 -0.6501 1.7678 63803TIP3 OH2 1471 3.370 6.504 12.900 0.1462 -0.1646 -0.0758 63803TIP3 H1 1472 3.389 6.578 12.957 -0.2817 -0.5657 0.5920 63803TIP3 H2 1473 3.277 6.513 12.877 0.0033 -0.6711 0.2777 63804TIP3 OH2 1474 0.450 11.425 11.564 -0.5032 0.2627 -0.0810 63804TIP3 H1 1475 0.387 11.381 11.506 0.4024 0.7772 -1.5035 63804TIP3 H2 1476 0.426 11.518 11.559 -0.0648 0.3783 -0.0819 63805TIP3 OH2 1477 8.691 9.815 13.841 -0.1794 0.2024 0.3363 63805TIP3 H1 1478 8.605 9.828 13.801 0.2893 0.9647 -0.4543 63805TIP3 H2 1479 8.753 9.833 13.771 0.6540 0.6136 1.1575 63806TIP3 OH2 1480 9.159 10.997 8.123 0.3123 -0.1761 -0.5949 63806TIP3 H1 1481 9.142 10.905 8.145 0.4497 -0.4460 -1.5732 63806TIP3 H2 1482 9.170 10.997 8.028 -0.5303 0.9861 -0.7184 63807TIP3 OH2 1483 11.555 3.256 14.444 0.4085 -0.0780 -0.1751 63807TIP3 H1 1484 11.551 3.165 14.417 1.2628 0.4204 -2.1751 63807TIP3 H2 1485 11.464 3.280 14.462 0.1827 -1.3114 0.3997 63808TIP3 OH2 1486 10.657 0.199 15.142 0.0846 0.4316 -0.0216 63808TIP3 H1 1487 10.694 0.111 15.145 -0.9897 -0.0544 -0.3247 63808TIP3 H2 1488 10.582 0.195 15.202 0.5614 1.4165 0.6670 63809TIP3 OH2 1489 1.615 2.158 11.507 -0.2337 0.1894 -0.7683 63809TIP3 H1 1490 1.652 2.156 11.595 0.0299 -0.2748 -0.8871 63809TIP3 H2 1491 1.533 2.206 11.516 -0.5942 -0.5246 -0.1156 63810TIP3 OH2 1492 10.137 1.988 9.092 -0.2322 -0.5125 -0.1725 63810TIP3 H1 1493 10.062 2.042 9.116 -0.4417 -1.1111 0.5485 63810TIP3 H2 1494 10.106 1.933 9.020 -0.0240 0.2978 -0.8992 63811TIP3 OH2 1495 9.932 4.454 14.538 0.5412 0.1721 0.1352 63811TIP3 H1 1496 9.883 4.378 14.568 1.5825 -0.0855 1.2518 63811TIP3 H2 1497 9.968 4.428 14.453 0.4848 -0.3917 0.2846 63812TIP3 OH2 1498 0.715 11.056 13.048 0.2834 0.5466 -0.4871 63812TIP3 H1 1499 0.666 11.024 13.124 -0.2602 -0.0554 -1.0751 63812TIP3 H2 1500 0.733 11.147 13.068 -1.0740 0.7848 -0.2348 63813TIP3 OH2 1501 10.549 10.258 10.642 0.2719 0.0805 1.0024 63813TIP3 H1 1502 10.576 10.322 10.707 0.9496 0.3754 0.4444 63813TIP3 H2 1503 10.479 10.301 10.592 1.1872 0.6537 0.1928 63814TIP3 OH2 1504 7.445 9.461 8.280 0.0760 1.0796 0.3715 63814TIP3 H1 1505 7.479 9.378 8.246 1.7207 2.1548 -0.7962 63814TIP3 H2 1506 7.407 9.439 8.365 3.2631 -0.4336 1.6014 63815TIP3 OH2 1507 7.514 2.424 12.101 0.0244 -0.1641 -0.0033 63815TIP3 H1 1508 7.561 2.503 12.074 0.7857 -0.6928 -0.2466 63815TIP3 H2 1509 7.479 2.388 12.019 -1.2627 0.4836 0.2207 63816TIP3 OH2 1510 1.022 10.941 8.463 -0.0597 -0.2054 -1.1565 63816TIP3 H1 1511 0.952 10.951 8.527 -0.1638 2.0250 -1.5337 63816TIP3 H2 1512 0.979 10.948 8.378 0.3035 -1.4399 -1.4637 63817TIP3 OH2 1513 8.011 5.451 10.223 0.2419 -0.3475 -0.2092 63817TIP3 H1 1514 7.933 5.395 10.219 0.3440 -0.6048 0.9201 63817TIP3 H2 1515 8.017 5.476 10.315 0.1657 1.5956 -0.6860 63818TIP3 OH2 1516 11.500 9.778 11.433 0.1660 -0.4737 0.8474 63818TIP3 H1 1517 11.442 9.837 11.384 0.1241 -1.6332 -0.5563 63818TIP3 H2 1518 11.475 9.790 11.524 2.1209 3.8726 1.0517 63819TIP3 OH2 1519 1.647 9.137 10.842 0.1147 -0.0949 -0.4456 63819TIP3 H1 1520 1.564 9.145 10.794 -0.0744 -0.5481 -0.2029 63819TIP3 H2 1521 1.694 9.067 10.797 -0.5014 -1.2544 0.6210 63820TIP3 OH2 1522 7.327 9.072 15.053 0.6460 0.5261 0.0706 63820TIP3 H1 1523 7.287 8.991 15.023 0.5419 0.2054 1.0176 63820TIP3 H2 1524 7.375 9.106 14.977 -1.8530 1.2495 -1.3082 63821TIP3 OH2 1525 1.126 9.462 12.477 0.4130 0.2747 0.0598 63821TIP3 H1 1526 1.069 9.527 12.436 0.7699 0.4894 -0.1027 63821TIP3 H2 1527 1.160 9.507 12.554 1.3792 0.6129 -0.5470 63822TIP3 OH2 1528 9.728 5.880 12.628 -0.1229 0.1622 0.2169 63822TIP3 H1 1529 9.662 5.858 12.695 0.8027 -0.8169 0.8406 63822TIP3 H2 1530 9.772 5.797 12.610 0.1616 0.5751 -1.0569 63823TIP3 OH2 1531 4.095 4.012 14.902 0.1540 0.4395 0.0792 63823TIP3 H1 1532 4.176 4.057 14.879 -1.1250 2.3900 -0.9399 63823TIP3 H2 1533 4.026 4.078 14.888 -1.5639 -0.9390 1.4799 63824TIP3 OH2 1534 10.377 0.425 8.027 -0.5265 0.7241 0.2194 63824TIP3 H1 1535 10.465 0.392 8.042 -0.8917 0.5954 2.4581 63824TIP3 H2 1536 10.332 0.413 8.111 -2.3948 1.6489 -0.5785 63825TIP3 OH2 1537 5.005 4.053 14.124 -0.3000 0.6247 -0.6391 63825TIP3 H1 1538 4.930 4.045 14.066 -0.4071 -2.2692 -0.2741 63825TIP3 H2 1539 4.970 4.038 14.212 0.4431 1.0063 -0.2616 63826TIP3 OH2 1540 8.108 11.174 10.279 -0.0025 -0.3093 -0.0320 63826TIP3 H1 1541 8.041 11.242 10.292 -0.0754 -0.4487 0.3218 63826TIP3 H2 1542 8.185 11.208 10.325 -0.1426 -0.6260 0.4311 63827TIP3 OH2 1543 0.969 1.160 14.161 -0.0355 -0.0673 -0.1012 63827TIP3 H1 1544 0.907 1.233 14.168 -1.2991 -0.9825 -1.3191 63827TIP3 H2 1545 1.053 1.202 14.139 -0.2874 1.1506 1.1358 63828TIP3 OH2 1546 5.029 11.477 7.971 -0.3865 0.4751 0.1158 63828TIP3 H1 1547 4.953 11.514 8.016 -0.6264 1.1749 -0.8440 63828TIP3 H2 1548 5.038 11.389 8.008 -2.8154 -0.3528 -1.0772 63829TIP3 OH2 1549 7.612 0.931 13.591 0.1853 -0.1029 0.3156 63829TIP3 H1 1550 7.578 0.851 13.550 0.6907 -0.6157 0.8631 63829TIP3 H2 1551 7.585 1.002 13.533 -2.4337 -0.3799 1.0874 63830TIP3 OH2 1552 2.318 6.751 14.807 -0.0568 -0.4487 0.4256 63830TIP3 H1 1553 2.267 6.822 14.847 1.0226 0.8972 -0.4947 63830TIP3 H2 1554 2.290 6.751 14.715 -0.9295 -2.0651 0.6492 63831TIP3 OH2 1555 11.409 8.649 13.530 0.0934 0.9082 0.6974 63831TIP3 H1 1556 11.329 8.651 13.477 0.1819 0.7964 0.5606 63831TIP3 H2 1557 11.405 8.565 13.575 1.5656 -0.4518 -1.5160 63832TIP3 OH2 1558 3.846 8.426 9.474 0.0379 -0.5227 0.0218 63832TIP3 H1 1559 3.803 8.375 9.542 -0.1146 -0.9907 -0.4175 63832TIP3 H2 1560 3.793 8.410 9.395 -0.3343 0.7355 -0.0075 63833TIP3 OH2 1561 10.741 3.962 10.888 -1.0782 0.4647 0.3671 63833TIP3 H1 1562 10.775 3.924 10.806 -1.5950 0.7405 0.0208 63833TIP3 H2 1563 10.648 3.940 10.888 -1.0876 0.4868 0.8790 63834TIP3 OH2 1564 5.558 9.452 9.250 -0.1346 -0.3909 -0.3406 63834TIP3 H1 1565 5.493 9.441 9.319 -1.0311 -1.0081 -1.2518 63834TIP3 H2 1566 5.640 9.423 9.289 -0.7462 -1.3441 0.2837 63835TIP3 OH2 1567 5.105 6.995 15.097 0.0067 0.2837 -0.4044 63835TIP3 H1 1568 5.122 7.088 15.082 -1.2598 0.6071 0.0352 63835TIP3 H2 1569 5.102 6.986 15.192 -1.9774 0.2452 -0.4265 63836TIP3 OH2 1570 2.591 8.809 12.286 0.2595 -0.1110 -1.0814 63836TIP3 H1 1571 2.603 8.744 12.355 0.4922 0.3581 -0.6710 63836TIP3 H2 1572 2.526 8.869 12.321 0.3532 0.1122 -1.2873 63837TIP3 OH2 1573 8.649 7.846 13.746 -0.3350 -0.0637 0.0068 63837TIP3 H1 1574 8.607 7.932 13.736 0.8634 0.3767 -1.7263 63837TIP3 H2 1575 8.606 7.807 13.822 -1.0369 1.9931 0.7378 63838TIP3 OH2 1576 1.147 7.720 8.471 -0.2769 0.0215 0.6796 63838TIP3 H1 1577 1.165 7.629 8.447 -2.4308 -0.7668 1.8061 63838TIP3 H2 1578 1.224 7.746 8.523 -0.0613 -1.4910 1.1834 63839TIP3 OH2 1579 5.023 0.437 11.593 0.1188 -0.3182 -0.0667 63839TIP3 H1 1580 4.928 0.439 11.602 0.0878 -2.0122 0.3914 63839TIP3 H2 1581 5.039 0.440 11.499 -0.4201 -0.7716 -0.1748 63840TIP3 OH2 1582 7.884 0.810 9.758 0.1377 -0.0739 -0.3666 63840TIP3 H1 1583 7.824 0.750 9.713 -1.0916 0.6489 0.2553 63840TIP3 H2 1584 7.849 0.817 9.847 1.7044 -0.3585 0.3015 63841TIP3 OH2 1585 1.517 5.604 8.781 -0.1994 0.1671 0.0674 63841TIP3 H1 1586 1.485 5.680 8.829 0.0261 -0.8273 1.8620 63841TIP3 H2 1587 1.596 5.576 8.828 1.0943 0.1974 -1.9511 63842TIP3 OH2 1588 9.787 7.862 12.582 -0.5872 -0.5134 0.6921 63842TIP3 H1 1589 9.845 7.923 12.536 -0.8981 -0.5082 0.3076 63842TIP3 H2 1590 9.789 7.783 12.529 0.3152 -1.0747 1.5225 63843TIP3 OH2 1591 0.855 4.817 9.402 0.6054 0.1981 -0.0152 63843TIP3 H1 1592 0.902 4.838 9.321 0.1195 -1.0991 -0.6538 63843TIP3 H2 1593 0.924 4.792 9.463 0.9651 1.0465 -0.0601 63844TIP3 OH2 1594 11.109 9.130 14.911 -0.4446 0.2282 0.1847 63844TIP3 H1 1595 11.088 9.090 14.996 -0.7052 0.0902 0.0562 63844TIP3 H2 1596 11.087 9.223 14.923 -1.2444 0.0666 0.0197 63845TIP3 OH2 1597 4.330 4.317 10.956 0.4476 0.2925 -0.2192 63845TIP3 H1 1598 4.242 4.302 10.922 0.4735 0.1335 -0.2188 63845TIP3 H2 1599 4.321 4.309 11.051 0.3994 0.6141 -0.1965 63846TIP3 OH2 1600 -0.009 1.035 11.032 0.0800 0.4894 0.8257 63846TIP3 H1 1601 -0.027 0.943 11.055 0.6399 0.2169 0.2325 63846TIP3 H2 1602 0.086 1.037 11.017 -0.2051 0.6963 -1.1601 63847TIP3 OH2 1603 1.334 7.819 13.514 0.4281 -0.1665 0.6770 63847TIP3 H1 1604 1.424 7.785 13.517 0.7756 0.6514 0.0109 63847TIP3 H2 1605 1.334 7.882 13.441 -0.7179 -0.2331 0.5992 63848TIP3 OH2 1606 1.081 3.744 11.413 0.4308 0.4410 -0.3473 63848TIP3 H1 1607 1.048 3.781 11.495 2.4318 -1.2736 1.3477 63848TIP3 H2 1608 1.096 3.652 11.433 0.1349 -0.2516 -2.9707 63849TIP3 OH2 1609 0.438 3.573 12.432 0.5734 0.1912 -0.1572 63849TIP3 H1 1610 0.494 3.545 12.504 -0.1060 -2.5541 -0.5734 63849TIP3 H2 1611 0.479 3.536 12.354 0.3369 1.6298 -1.0071 63850TIP3 OH2 1612 4.328 6.950 12.735 -0.3003 0.3545 -0.5727 63850TIP3 H1 1613 4.334 6.926 12.828 0.1758 -2.2164 -1.1896 63850TIP3 H2 1614 4.275 7.030 12.734 0.7570 1.1899 1.9868 63851TIP3 OH2 1615 3.041 2.288 14.166 0.3998 0.5614 0.0197 63851TIP3 H1 1616 2.977 2.307 14.235 1.6215 0.4816 1.2198 63851TIP3 H2 1617 3.121 2.263 14.213 1.3062 0.5856 -1.4310 63852TIP3 OH2 1618 8.393 7.389 11.956 -1.0036 -0.0363 -0.0191 63852TIP3 H1 1619 8.305 7.405 11.989 -1.0238 -2.0227 1.0436 63852TIP3 H2 1620 8.434 7.475 11.954 -3.1116 1.0218 -1.0942 63853TIP3 OH2 1621 7.989 5.573 8.515 -0.5459 0.2944 0.3619 63853TIP3 H1 1622 7.959 5.635 8.448 0.3941 0.3967 0.0274 63853TIP3 H2 1623 7.917 5.570 8.578 -1.1428 0.7488 -0.2798 63854TIP3 OH2 1624 3.318 3.850 13.870 -0.2917 0.2807 -0.1762 63854TIP3 H1 1625 3.280 3.768 13.899 0.6937 0.2049 0.9774 63854TIP3 H2 1626 3.413 3.837 13.880 0.1727 0.2233 -3.4959 63855TIP3 OH2 1627 2.544 7.171 10.858 1.0398 -0.2940 -0.4612 63855TIP3 H1 1628 2.602 7.099 10.836 0.8662 -0.4845 -0.3002 63855TIP3 H2 1629 2.492 7.139 10.931 -0.6323 -0.8771 -1.8248 63856TIP3 OH2 1630 1.037 3.924 11.016 -0.4998 0.1152 -0.2874 63856TIP3 H1 1631 0.998 3.923 10.928 -0.3684 0.9686 -0.3705 63856TIP3 H2 1632 0.967 3.895 11.074 -1.0798 0.9957 -0.5106 63857TIP3 OH2 1633 7.552 7.747 9.140 0.1216 0.8259 0.9248 63857TIP3 H1 1634 7.551 7.790 9.054 -0.1779 0.1603 0.5834 63857TIP3 H2 1635 7.484 7.791 9.189 -1.1663 -0.1673 0.1001 63858TIP3 OH2 1636 4.875 2.658 9.640 -0.2170 0.1918 -0.1086 63858TIP3 H1 1637 4.959 2.635 9.600 0.2867 -0.7078 1.3947 63858TIP3 H2 1638 4.823 2.578 9.635 -0.5502 0.3915 0.0686 63859TIP3 OH2 1639 9.376 7.319 11.836 -0.4201 0.3770 0.3046 63859TIP3 H1 1640 9.464 7.286 11.818 -1.0164 -0.5910 -0.9629 63859TIP3 H2 1641 9.326 7.298 11.758 -1.6200 1.5516 0.7223 63860TIP3 OH2 1642 2.275 9.203 12.151 0.6132 0.9445 -0.0473 63860TIP3 H1 1643 2.214 9.129 12.152 0.7054 0.8331 1.5661 63860TIP3 H2 1644 2.342 9.178 12.215 -0.1133 2.9957 1.6457 63861TIP3 OH2 1645 4.689 8.993 11.753 0.9014 -0.4069 -0.9302 63861TIP3 H1 1646 4.597 8.973 11.771 0.2360 2.1641 -1.1368 63861TIP3 H2 1647 4.701 8.971 11.660 0.5360 -0.8329 -0.8792 63862TIP3 OH2 1648 9.175 8.306 8.504 0.4208 -0.0209 0.0548 63862TIP3 H1 1649 9.124 8.252 8.564 -0.8786 1.1204 0.0576 63862TIP3 H2 1650 9.167 8.263 8.420 -0.3756 -0.0105 0.1107 63863TIP3 OH2 1651 7.959 1.897 9.985 -0.4211 0.5660 0.4919 63863TIP3 H1 1652 8.013 1.863 9.913 -1.2012 1.3737 -0.5040 63863TIP3 H2 1653 7.983 1.843 10.060 -0.3578 -1.0183 -0.6116 63864TIP3 OH2 1654 0.818 -0.013 11.074 0.0925 0.2314 -0.3376 63864TIP3 H1 1655 0.828 0.068 11.124 -1.1370 -0.0795 0.4871 63864TIP3 H2 1656 0.808 0.015 10.984 -2.2569 1.2116 0.1474 63865TIP3 OH2 1657 0.262 10.082 13.016 -0.4895 0.1483 0.2607 63865TIP3 H1 1658 0.358 10.087 13.014 -0.5249 0.8037 -0.2546 63865TIP3 H2 1659 0.236 10.149 13.079 -0.6520 0.8462 -0.5350 63866TIP3 OH2 1660 8.125 6.070 10.266 -0.2136 -0.2089 0.3984 63866TIP3 H1 1661 8.199 6.131 10.272 2.5226 -3.0919 -1.1257 63866TIP3 H2 1662 8.105 6.066 10.172 -1.5829 -0.3289 0.6733 63867TIP3 OH2 1663 6.477 2.549 9.668 0.0575 -0.6104 -0.2949 63867TIP3 H1 1664 6.533 2.515 9.598 0.8976 -0.8690 0.4746 63867TIP3 H2 1665 6.520 2.630 9.695 -0.6010 -0.1930 -0.4901 63868TIP3 OH2 1666 3.860 10.674 12.671 -0.2093 0.0805 -0.3090 63868TIP3 H1 1667 3.823 10.591 12.641 -0.8636 0.0312 0.6152 63868TIP3 H2 1668 3.793 10.739 12.652 0.8637 0.6716 -2.3630 63869TIP3 OH2 1669 2.805 3.701 13.363 0.4795 0.2360 -0.0993 63869TIP3 H1 1670 2.884 3.716 13.311 1.1253 0.5226 0.9310 63869TIP3 H2 1671 2.835 3.648 13.436 0.2109 2.1891 1.5207 63870TIP3 OH2 1672 1.647 5.490 12.885 -0.0796 0.4939 -0.1531 63870TIP3 H1 1673 1.737 5.467 12.862 0.2690 -1.0618 2.2988 63870TIP3 H2 1674 1.632 5.575 12.845 1.6593 -0.2303 -2.5537 63871TIP3 OH2 1675 7.959 8.843 7.680 0.0570 -0.6822 0.5367 63871TIP3 H1 1676 8.001 8.820 7.597 -0.4226 1.7347 -0.4926 63871TIP3 H2 1677 8.030 8.845 7.744 1.2024 1.1744 -0.6887 63872TIP3 OH2 1678 8.240 8.582 14.120 -0.1974 -0.1311 -0.4418 63872TIP3 H1 1679 8.328 8.590 14.158 -0.0786 0.6602 -0.8621 63872TIP3 H2 1680 8.219 8.670 14.089 -1.0746 -0.3530 -0.4995 63873TIP3 OH2 1681 3.265 8.241 10.010 -0.0442 -0.1111 0.0319 63873TIP3 H1 1682 3.351 8.249 10.052 0.5737 -0.7596 -1.0584 63873TIP3 H2 1683 3.222 8.325 10.028 1.7196 1.1573 -1.3485 63874TIP3 OH2 1684 3.472 7.353 11.664 0.1560 -0.1959 0.1952 63874TIP3 H1 1685 3.500 7.315 11.747 -1.4421 0.7569 1.2317 63874TIP3 H2 1686 3.459 7.446 11.683 1.0075 0.3032 -1.4838 63875TIP3 OH2 1687 2.341 5.661 13.492 -0.1011 0.0444 0.4089 63875TIP3 H1 1688 2.288 5.721 13.544 0.7818 2.7067 -1.5408 63875TIP3 H2 1689 2.291 5.579 13.492 -3.0073 1.6750 0.6232 63876TIP3 OH2 1690 0.893 9.128 12.909 -0.1089 -0.5370 0.4082 63876TIP3 H1 1691 0.899 9.130 13.004 -0.5407 0.2651 0.4212 63876TIP3 H2 1692 0.969 9.178 12.879 -0.4906 0.0215 0.3561 63877TIP3 OH2 1693 8.507 3.428 11.062 -0.1384 0.1243 -0.1404 63877TIP3 H1 1694 8.568 3.373 11.013 -0.9938 -1.3387 0.3824 63877TIP3 H2 1695 8.429 3.434 11.006 -1.2923 -1.9106 1.1113 63878TIP3 OH2 1696 3.985 6.335 11.591 0.6433 -0.4861 0.5402 63878TIP3 H1 1697 3.906 6.362 11.544 0.5381 -1.2315 0.2713 63878TIP3 H2 1698 4.052 6.327 11.524 0.9633 0.1650 0.7719 63879TIP3 OH2 1699 3.419 10.387 12.287 0.0456 -0.4777 -0.0529 63879TIP3 H1 1700 3.376 10.367 12.203 0.6052 -0.1658 -0.4216 63879TIP3 H2 1701 3.371 10.335 12.351 -0.6886 -0.3669 -0.5005 63880TIP3 OH2 1702 3.360 2.774 13.144 0.5720 0.1125 0.0282 63880TIP3 H1 1703 3.446 2.748 13.177 -0.0409 -0.0109 1.6404 63880TIP3 H2 1704 3.306 2.782 13.223 -0.8440 0.3861 -0.9352 63881TIP3 OH2 1705 11.170 6.015 10.849 0.0437 -0.1667 0.1558 63881TIP3 H1 1706 11.116 5.992 10.924 2.3613 0.4356 2.1277 63881TIP3 H2 1707 11.229 5.940 10.838 0.7196 0.3899 -0.0793 63882TIP3 OH2 1708 9.565 5.036 13.888 -0.0604 0.4321 -0.2611 63882TIP3 H1 1709 9.544 5.079 13.805 0.1685 0.5465 -0.2600 63882TIP3 H2 1710 9.651 5.071 13.912 0.9309 -1.2854 -1.1236 63883TIP3 OH2 1711 2.088 3.929 14.609 0.3985 0.0967 0.1407 63883TIP3 H1 1712 2.154 3.993 14.638 -1.0525 1.2319 1.1300 63883TIP3 H2 1713 2.114 3.847 14.651 0.0578 1.0148 2.2749 63884TIP3 OH2 1714 3.952 10.228 14.095 0.3881 -0.3149 0.1213 63884TIP3 H1 1715 3.995 10.203 14.177 1.2688 0.7317 -0.0051 63884TIP3 H2 1716 4.023 10.233 14.031 -0.2931 -1.1351 -0.7224 63885TIP3 OH2 1717 10.782 9.287 8.797 -0.5553 0.3289 0.2279 63885TIP3 H1 1718 10.800 9.352 8.730 -0.6884 0.7201 0.5696 63885TIP3 H2 1719 10.833 9.316 8.873 -0.7940 0.1638 0.4551 63886TIP3 OH2 1720 9.081 9.103 13.699 0.5322 0.6038 0.0905 63886TIP3 H1 1721 9.056 9.139 13.785 -1.3264 1.2982 -0.6959 63886TIP3 H2 1722 8.998 9.091 13.653 1.5257 1.0522 -1.9405 63887TIP3 OH2 1723 2.708 7.571 13.883 -0.2644 0.3383 -0.4457 63887TIP3 H1 1724 2.650 7.633 13.839 1.3791 1.4505 -1.1255 63887TIP3 H2 1725 2.649 7.502 13.914 -1.8790 1.1560 -1.5251 63888TIP3 OH2 1726 5.009 1.793 11.185 0.9132 0.2209 0.3149 63888TIP3 H1 1727 5.081 1.827 11.239 0.9299 0.4759 0.1361 63888TIP3 H2 1728 5.030 1.701 11.170 1.7128 0.5359 -0.5615 63889TIP3 OH2 1729 6.796 6.213 10.205 0.3849 -0.5422 0.3487 63889TIP3 H1 1730 6.881 6.170 10.211 1.1875 0.9971 0.7712 63889TIP3 H2 1731 6.815 6.305 10.226 -1.0991 0.1566 -1.1523 63890TIP3 OH2 1732 3.657 5.632 8.870 -0.3460 -0.1974 -0.5669 63890TIP3 H1 1733 3.587 5.682 8.912 -1.2132 0.8629 -3.0584 63890TIP3 H2 1734 3.713 5.603 8.942 -1.9391 1.1094 1.2989 63891TIP3 OH2 1735 11.088 4.868 14.673 0.2811 0.0509 -0.1951 63891TIP3 H1 1736 11.095 4.939 14.738 0.6755 -2.1041 2.2918 63891TIP3 H2 1737 11.172 4.822 14.678 -0.8047 -2.0230 0.1023 63892TIP3 OH2 1738 8.004 2.878 13.464 0.6126 -0.2790 0.4823 63892TIP3 H1 1739 8.043 2.849 13.546 0.4055 0.0037 0.6782 63892TIP3 H2 1740 8.032 2.812 13.400 -0.2934 -1.2182 1.0277 63893TIP3 OH2 1741 7.654 3.942 10.757 -0.4752 -0.3320 -0.0636 63893TIP3 H1 1742 7.645 4.021 10.703 -0.4579 0.5733 1.2153 63893TIP3 H2 1743 7.691 3.876 10.698 1.8782 1.3117 -0.5501 63894TIP3 OH2 1744 3.443 2.546 14.445 -0.4902 -0.1480 0.4964 63894TIP3 H1 1745 3.350 2.567 14.449 -0.9984 -1.8581 -1.0608 63894TIP3 H2 1746 3.462 2.540 14.352 1.6844 2.0506 0.7069 63895TIP3 OH2 1747 11.051 8.767 14.590 0.1140 -0.1052 -0.2611 63895TIP3 H1 1748 11.027 8.773 14.682 -0.9672 1.3273 -0.5988 63895TIP3 H2 1749 11.145 8.747 14.591 0.2173 0.3398 1.1570 63896TIP3 OH2 1750 4.918 5.308 11.857 0.0639 -0.1558 0.6226 63896TIP3 H1 1751 4.907 5.310 11.762 -0.3383 -1.8938 0.6100 63896TIP3 H2 1752 4.987 5.244 11.873 -0.6588 -0.7433 1.5381 63897TIP3 OH2 1753 3.625 8.006 10.920 0.7509 0.1216 0.1360 63897TIP3 H1 1754 3.616 8.012 11.015 -1.2761 -3.9082 0.4452 63897TIP3 H2 1755 3.556 8.063 10.886 0.9589 0.9708 1.0784 63898TIP3 OH2 1756 2.502 7.147 9.370 0.3824 0.2955 0.2734 63898TIP3 H1 1757 2.428 7.207 9.370 -0.2393 -0.3652 2.8081 63898TIP3 H2 1758 2.571 7.195 9.323 -0.9918 1.7245 -0.3841 63899TIP3 OH2 1759 9.475 8.937 9.620 -0.0666 0.1760 -0.4469 63899TIP3 H1 1760 9.447 8.971 9.705 3.0928 2.2835 -0.0722 63899TIP3 H2 1761 9.499 8.846 9.637 -2.7294 -0.5181 0.0206 63900TIP3 OH2 1762 9.213 10.692 11.541 -0.0315 -0.0782 -0.2172 63900TIP3 H1 1763 9.231 10.636 11.617 -0.0598 -2.4021 -1.8372 63900TIP3 H2 1764 9.253 10.647 11.467 -4.0690 -0.5596 -2.4384 63901TIP3 OH2 1765 5.338 9.598 9.813 -0.7104 -0.0947 0.4806 63901TIP3 H1 1766 5.405 9.627 9.751 -1.5661 -0.8473 -0.8354 63901TIP3 H2 1767 5.324 9.674 9.870 -1.1091 1.2239 -1.3030 63902TIP3 OH2 1768 8.038 9.917 12.380 0.0549 0.0227 0.5835 63902TIP3 H1 1769 8.091 9.878 12.310 -1.0643 0.3904 -0.4894 63902TIP3 H2 1770 7.966 9.856 12.392 0.5685 -0.3623 1.8909 63903TIP3 OH2 1771 10.918 7.030 14.989 -0.0947 0.2525 -0.5318 63903TIP3 H1 1772 10.893 7.041 15.080 1.3936 1.7047 -0.2379 63903TIP3 H2 1773 10.836 7.040 14.940 -0.6628 1.1626 0.5610 63904TIP3 OH2 1774 10.350 2.291 11.116 0.4428 0.1533 0.2910 63904TIP3 H1 1775 10.266 2.331 11.094 1.1777 1.6039 0.0530 63904TIP3 H2 1776 10.344 2.202 11.080 -1.0421 0.1656 0.4395 63905TIP3 OH2 1777 6.441 8.236 12.213 -0.2879 0.5477 -0.1689 63905TIP3 H1 1778 6.520 8.258 12.162 0.1116 -1.6239 -0.6024 63905TIP3 H2 1779 6.370 8.236 12.148 -0.0663 -0.5843 -0.4341 63906TIP3 OH2 1780 6.800 1.447 14.591 0.5682 0.0179 -0.1103 63906TIP3 H1 1781 6.889 1.480 14.602 0.5471 0.5257 -1.2738 63906TIP3 H2 1782 6.810 1.370 14.535 0.3811 -0.6118 0.7038 63907TIP3 OH2 1783 2.180 10.645 12.352 -0.0263 -0.3859 -0.1253 63907TIP3 H1 1784 2.086 10.643 12.368 -0.1062 -0.0761 -0.5584 63907TIP3 H2 1785 2.217 10.597 12.426 -0.6653 -2.2838 -0.9652 63908TIP3 OH2 1786 3.436 0.349 13.191 -0.3667 0.1022 0.5163 63908TIP3 H1 1787 3.394 0.320 13.110 1.0163 -1.1664 0.1983 63908TIP3 H2 1788 3.409 0.284 13.256 -0.7654 0.6194 0.8766 63909TIP3 OH2 1789 5.223 10.296 12.525 -0.1210 -0.1188 -0.2898 63909TIP3 H1 1790 5.251 10.387 12.509 1.3559 -0.7218 -1.3294 63909TIP3 H2 1791 5.140 10.288 12.477 0.8069 0.1080 -2.0191 63910TIP3 OH2 1792 7.619 6.460 11.435 -0.1706 0.0134 -0.7446 63910TIP3 H1 1793 7.549 6.455 11.370 0.1107 -2.3879 -0.9341 63910TIP3 H2 1794 7.619 6.375 11.478 0.4641 1.1241 1.5974 63911TIP3 OH2 1795 0.542 2.633 15.184 -0.1345 0.2853 -0.1430 63911TIP3 H1 1796 0.583 2.684 15.114 0.1635 -0.6095 -0.6377 63911TIP3 H2 1797 0.611 2.575 15.215 -0.4454 0.2397 0.4727 63912TIP3 OH2 1798 9.053 5.194 12.652 0.0072 0.0173 0.3375 63912TIP3 H1 1799 9.038 5.195 12.747 0.7823 2.2605 0.4997 63912TIP3 H2 1800 9.010 5.273 12.621 -0.5175 -0.8664 -1.2676 63913TIP3 OH2 1801 1.761 10.946 8.663 -0.6768 0.3906 0.0936 63913TIP3 H1 1802 1.727 10.884 8.728 -0.9384 0.6374 0.1949 63913TIP3 H2 1803 1.850 10.965 8.692 -0.6803 0.2511 0.1986 63914TIP3 OH2 1804 1.430 0.285 14.557 -0.0878 -0.3094 -0.1826 63914TIP3 H1 1805 1.354 0.322 14.602 -0.6866 0.9407 -2.0781 63914TIP3 H2 1806 1.491 0.358 14.549 -0.0855 -0.4229 -1.5084 63915TIP3 OH2 1807 8.162 11.433 10.520 -0.0810 -0.0333 0.3161 63915TIP3 H1 1808 8.155 11.493 10.445 -1.8707 0.9473 1.2066 63915TIP3 H2 1809 8.163 11.491 10.597 3.2230 -0.9207 1.1050 63916TIP3 OH2 1810 4.350 9.473 12.308 -0.4766 0.8633 -0.2460 63916TIP3 H1 1811 4.370 9.417 12.383 -0.5717 0.8609 -0.2235 63916TIP3 H2 1812 4.269 9.517 12.331 0.1558 1.8324 0.2098 63917TIP3 OH2 1813 8.653 10.606 8.499 -0.4989 0.2034 0.5095 63917TIP3 H1 1814 8.686 10.520 8.526 -0.2725 0.2582 0.4043 63917TIP3 H2 1815 8.562 10.589 8.473 -0.5993 0.0815 0.9292 63918TIP3 OH2 1816 8.244 6.482 12.719 -0.0315 0.3056 0.1039 63918TIP3 H1 1817 8.215 6.404 12.766 -0.5223 0.1205 -0.4838 63918TIP3 H2 1818 8.335 6.495 12.747 0.1475 -0.6449 0.0012 63919TIP3 OH2 1819 5.231 8.413 8.497 -0.2054 0.5988 0.2189 63919TIP3 H1 1820 5.325 8.426 8.501 -0.0298 -0.5831 0.2061 63919TIP3 H2 1821 5.213 8.347 8.563 -0.9894 0.5919 0.0086 63920TIP3 OH2 1822 3.953 6.181 12.510 -0.1595 0.5978 -0.4182 63920TIP3 H1 1823 4.006 6.259 12.527 0.7757 -0.3959 1.4632 63920TIP3 H2 1824 3.867 6.216 12.484 0.8832 2.2299 -1.9742 63921TIP3 OH2 1825 2.326 11.341 12.713 -0.3770 0.1458 -0.4131 63921TIP3 H1 1826 2.308 11.261 12.663 -0.1432 -0.2587 0.1335 63921TIP3 H2 1827 2.403 11.379 12.672 0.3431 -0.6538 0.1824 63922TIP3 OH2 1828 10.289 6.749 10.299 -0.4988 -0.0609 0.5056 63922TIP3 H1 1829 10.312 6.695 10.223 0.7459 1.2685 -0.1050 63922TIP3 H2 1830 10.348 6.719 10.368 -1.5317 -1.1694 0.9546 63923TIP3 OH2 1831 2.929 0.546 12.169 0.1432 0.2805 -0.4474 63923TIP3 H1 1832 2.851 0.526 12.221 0.0333 0.6010 -0.4894 63923TIP3 H2 1833 2.943 0.640 12.182 -0.1111 0.4440 -1.3107 63924TIP3 OH2 1834 10.402 9.625 10.510 0.3885 -0.0987 0.1046 63924TIP3 H1 1835 10.377 9.668 10.592 0.8776 -0.2184 0.3200 63924TIP3 H2 1836 10.482 9.669 10.483 -1.3224 2.0458 -1.9279 63925TIP3 OH2 1837 1.056 9.018 12.554 0.1851 0.4132 0.2251 63925TIP3 H1 1838 0.967 9.052 12.556 0.7821 2.5913 -2.9887 63925TIP3 H2 1839 1.081 9.022 12.462 3.2467 -1.1677 0.8694 63926TIP3 OH2 1840 4.649 4.047 8.943 -0.3603 0.0564 0.0378 63926TIP3 H1 1841 4.613 4.011 9.024 0.8055 0.0629 0.5835 63926TIP3 H2 1842 4.724 4.099 8.972 -0.9645 1.5078 -0.8880 63927TIP3 OH2 1843 4.847 9.923 9.139 -0.2031 -0.6702 0.1421 63927TIP3 H1 1844 4.791 9.998 9.162 -1.0763 -0.3785 -2.6369 63927TIP3 H2 1845 4.875 9.941 9.049 0.8460 -2.9551 -0.0440 63928TIP3 OH2 1846 6.425 3.280 11.121 -0.2891 -0.0265 0.7101 63928TIP3 H1 1847 6.518 3.289 11.140 -0.4215 0.7768 1.0057 63928TIP3 H2 1848 6.422 3.248 11.030 0.2901 -1.5509 1.1988 63929TIP3 OH2 1849 9.703 2.918 11.663 0.1520 0.4782 -0.3487 63929TIP3 H1 1850 9.646 2.974 11.610 -1.2388 -0.4184 0.1266 63929TIP3 H2 1851 9.692 2.831 11.626 2.6000 0.5104 -1.3373 63930TIP3 OH2 1852 1.691 10.291 10.338 0.5173 0.3411 0.0339 63930TIP3 H1 1853 1.659 10.201 10.334 0.4909 0.3062 0.8948 63930TIP3 H2 1854 1.786 10.283 10.335 0.5047 0.3106 -0.2981 63931TIP3 OH2 1855 7.028 11.305 13.483 -0.5054 -0.0506 -0.0819 63931TIP3 H1 1856 7.123 11.304 13.490 -0.4544 -0.3434 -0.6896 63931TIP3 H2 1857 6.998 11.359 13.556 0.2095 1.3151 -0.7729 63932TIP3 OH2 1858 10.863 4.942 9.193 -0.2818 -0.8512 -0.1062 63932TIP3 H1 1859 10.828 4.884 9.125 -1.2283 -0.7536 0.2799 63932TIP3 H2 1860 10.785 4.981 9.234 0.3126 0.3329 -0.0401 63933TIP3 OH2 1861 3.264 10.013 12.603 0.3703 -0.1714 0.6600 63933TIP3 H1 1862 3.295 9.936 12.651 0.0736 -1.5153 -1.1717 63933TIP3 H2 1863 3.224 9.977 12.524 -3.0316 1.6529 1.3567 63934TIP3 OH2 1864 3.450 5.898 8.587 0.0559 0.6430 0.0047 63934TIP3 H1 1865 3.390 5.865 8.519 -0.5871 0.2384 0.7483 63934TIP3 H2 1866 3.508 5.824 8.606 2.4757 1.7364 -2.4333 63935TIP3 OH2 1867 6.162 0.985 12.576 -0.0005 -0.0910 -0.4507 63935TIP3 H1 1868 6.162 0.910 12.516 1.3429 -0.6453 0.1917 63935TIP3 H2 1869 6.076 1.025 12.564 0.1686 -0.2739 -2.5978 63936TIP3 OH2 1870 5.146 6.872 9.224 -0.1394 0.0071 -0.2922 63936TIP3 H1 1871 5.226 6.864 9.276 0.3326 3.4252 -0.3123 63936TIP3 H2 1872 5.080 6.823 9.274 1.3254 -0.6489 1.0876 63937TIP3 OH2 1873 10.767 10.400 13.496 -0.2053 -0.3907 0.1216 63937TIP3 H1 1874 10.814 10.416 13.579 0.7940 -0.5568 -0.3962 63937TIP3 H2 1875 10.836 10.396 13.430 -1.0935 1.2816 -0.9806 63938TIP3 OH2 1876 5.197 4.455 13.701 0.1161 0.3448 0.0975 63938TIP3 H1 1877 5.170 4.546 13.714 0.9041 0.2364 3.3466 63938TIP3 H2 1878 5.143 4.405 13.763 -1.0033 -1.6089 -2.2971 63939TIP3 OH2 1879 2.444 3.685 10.799 -0.3533 -0.2176 0.5772 63939TIP3 H1 1880 2.395 3.758 10.837 0.4564 -0.1760 1.5741 63939TIP3 H2 1881 2.379 3.637 10.748 -1.8895 -1.0953 3.1325 63940TIP3 OH2 1882 5.095 6.890 9.727 0.1477 -0.5686 -0.2887 63940TIP3 H1 1883 5.186 6.905 9.705 0.2941 -1.0813 -0.0402 63940TIP3 H2 1884 5.094 6.806 9.772 -0.6448 -1.2444 -1.5274 63941TIP3 OH2 1885 1.611 1.535 9.598 0.4335 0.0758 0.0644 63941TIP3 H1 1886 1.688 1.480 9.586 -0.7096 -1.1863 -2.1471 63941TIP3 H2 1887 1.633 1.593 9.671 3.5646 -0.0023 -0.7162 63942TIP3 OH2 1888 10.691 5.427 12.713 0.3220 -0.2416 0.2673 63942TIP3 H1 1889 10.725 5.499 12.766 0.3242 -0.9306 1.2408 63942TIP3 H2 1890 10.752 5.355 12.730 -1.2340 -1.3339 1.5917 63943TIP3 OH2 1891 10.081 6.779 10.509 -0.3518 0.1890 0.1276 63943TIP3 H1 1892 10.153 6.791 10.446 -0.7014 -1.5351 -0.6516 63943TIP3 H2 1893 10.042 6.866 10.518 0.5689 0.7395 -1.0011 63944TIP3 OH2 1894 4.209 9.453 14.575 -0.2365 0.5670 -0.5954 63944TIP3 H1 1895 4.123 9.436 14.613 0.2265 -0.6715 -0.0498 63944TIP3 H2 1896 4.189 9.489 14.488 -1.2997 0.1467 -0.5482 63945TIP3 OH2 1897 10.043 1.924 12.668 -0.1209 0.2163 -0.4850 63945TIP3 H1 1898 10.009 2.013 12.669 0.7610 0.5784 1.4121 63945TIP3 H2 1899 10.111 1.923 12.736 0.7046 -1.5911 -1.2643 63946TIP3 OH2 1900 4.018 10.654 13.175 0.3337 -0.6509 0.4234 63946TIP3 H1 1901 4.046 10.617 13.092 1.5669 -1.3374 1.1220 63946TIP3 H2 1902 4.079 10.726 13.192 -0.1319 -0.2784 0.5760 63947TIP3 OH2 1903 7.592 11.179 15.337 -0.3946 0.2768 -0.7529 63947TIP3 H1 1904 7.687 11.174 15.328 -0.4673 -2.6817 -0.7679 63947TIP3 H2 1905 7.558 11.122 15.268 -2.1529 0.3434 0.0002 63948TIP3 OH2 1906 11.109 0.108 12.146 -0.3053 -0.3480 0.3909 63948TIP3 H1 1907 11.199 0.075 12.140 0.4118 1.0515 2.4854 63948TIP3 H2 1908 11.073 0.092 12.059 2.0556 -0.7161 -0.6152 63949TIP3 OH2 1909 9.142 2.677 8.710 -0.8131 0.4802 0.1157 63949TIP3 H1 1910 9.199 2.737 8.661 0.3131 0.5413 1.4491 63949TIP3 H2 1911 9.102 2.732 8.778 0.5755 -0.3242 1.6284 63950TIP3 OH2 1912 11.491 3.285 11.528 -0.3552 -0.3653 -0.0652 63950TIP3 H1 1913 11.481 3.267 11.435 0.2728 2.0920 -0.6663 63950TIP3 H2 1914 11.470 3.378 11.537 -0.4268 -0.5511 2.2602 63951TIP3 OH2 1915 10.467 6.009 13.610 -0.5092 0.2858 0.4527 63951TIP3 H1 1916 10.463 5.998 13.515 2.0512 0.4428 0.2653 63951TIP3 H2 1917 10.499 6.098 13.623 1.2239 -0.4181 1.3608 63952TIP3 OH2 1918 6.620 7.373 15.447 0.1124 -0.4477 0.1071 63952TIP3 H1 1919 6.671 7.293 15.450 0.0850 -0.4316 1.4570 63952TIP3 H2 1920 6.556 7.364 15.517 -1.2407 -0.1226 -1.0362 63953TIP3 OH2 1921 6.009 8.162 13.252 0.3760 0.0318 -0.1097 63953TIP3 H1 1922 5.958 8.185 13.174 0.7004 0.2791 -0.2504 63953TIP3 H2 1923 5.944 8.156 13.322 -0.0626 -1.2433 -0.6037 63954TIP3 OH2 1924 7.453 10.150 9.495 -0.3717 0.0081 0.4367 63954TIP3 H1 1925 7.370 10.154 9.448 0.0290 -2.2370 -0.5800 63954TIP3 H2 1926 7.464 10.058 9.517 0.9376 0.5429 2.2962 63955TIP3 OH2 1927 0.352 10.420 11.177 0.2710 -0.1474 -0.0705 63955TIP3 H1 1928 0.374 10.465 11.258 -0.2608 0.5131 -0.2792 63955TIP3 H2 1929 0.400 10.468 11.109 -1.0110 0.7185 -0.4090 63956TIP3 OH2 1930 3.194 5.471 14.244 -0.3255 0.1643 0.3191 63956TIP3 H1 1931 3.286 5.476 14.270 -0.3528 -0.3138 0.5139 63956TIP3 H2 1932 3.151 5.426 14.316 -0.9042 1.2807 0.6855 63957TIP3 OH2 1933 4.125 -0.021 12.479 -0.0349 0.6865 -0.2839 63957TIP3 H1 1934 4.065 -0.041 12.407 -1.0047 0.5090 0.5385 63957TIP3 H2 1935 4.123 0.074 12.486 0.7523 0.7661 -1.0489 63958TIP3 OH2 1936 1.769 5.684 9.676 0.2057 0.1673 -0.5878 63958TIP3 H1 1937 1.727 5.699 9.760 0.6499 -2.3674 0.1827 63958TIP3 H2 1938 1.702 5.639 9.624 0.3535 0.5786 -1.1441 63959TIP3 OH2 1939 8.313 8.215 15.229 0.0332 0.5371 -0.0795 63959TIP3 H1 1940 8.394 8.164 15.230 0.1257 0.5973 -1.5081 63959TIP3 H2 1941 8.324 8.275 15.155 -1.8701 -0.3966 -1.1861 63960TIP3 OH2 1942 9.903 1.472 10.357 0.0583 -0.7941 -0.3009 63960TIP3 H1 1943 9.895 1.437 10.268 0.1621 -0.6277 -0.3770 63960TIP3 H2 1944 9.993 1.452 10.382 -0.8466 -3.7815 1.0231 63961TIP3 OH2 1945 9.917 9.539 13.896 -0.3674 -0.1050 0.6768 63961TIP3 H1 1946 9.838 9.534 13.841 -0.5198 0.9073 0.7906 63961TIP3 H2 1947 9.977 9.475 13.857 -0.7569 0.0459 -0.2065 63962TIP3 OH2 1948 2.005 3.622 11.770 0.2854 0.3792 0.1641 63962TIP3 H1 1949 1.939 3.604 11.837 0.5971 2.6269 1.1580 63962TIP3 H2 1950 1.960 3.679 11.708 1.4548 2.6849 1.3269 63963TIP3 OH2 1951 9.719 10.571 8.350 0.4967 0.6560 0.3995 63963TIP3 H1 1952 9.717 10.572 8.255 -0.3167 1.2707 0.4167 63963TIP3 H2 1953 9.811 10.554 8.372 0.5264 -0.4402 -0.4880 63964TIP3 OH2 1954 6.941 2.982 9.126 0.3732 -0.4503 -0.4493 63964TIP3 H1 1955 6.864 3.002 9.179 0.0838 -0.4450 -0.8683 63964TIP3 H2 1956 6.927 2.893 9.096 1.6608 -1.3407 1.4001 63965TIP3 OH2 1957 5.597 0.408 12.977 -0.5822 0.0737 -0.1675 63965TIP3 H1 1958 5.502 0.417 12.977 -0.4243 2.3906 1.1117 63965TIP3 H2 1959 5.620 0.391 13.068 0.2752 -0.0426 -0.3924 63966TIP3 OH2 1960 8.928 3.300 11.178 -0.2865 0.0247 -0.2897 63966TIP3 H1 1961 9.006 3.293 11.123 -0.6577 -1.8944 -0.6205 63966TIP3 H2 1962 8.855 3.278 11.120 -1.1804 2.2314 -0.0979 63967TIP3 OH2 1963 0.687 10.779 8.172 0.5732 0.0917 -0.1733 63967TIP3 H1 1964 0.633 10.741 8.103 -0.1442 0.7113 0.0489 63967TIP3 H2 1965 0.629 10.838 8.220 1.4874 0.9140 -0.0478 63968TIP3 OH2 1966 1.191 10.690 9.777 0.9231 -0.2610 0.2965 63968TIP3 H1 1967 1.204 10.658 9.687 1.5821 0.6065 0.0689 63968TIP3 H2 1968 1.244 10.769 9.782 -0.2523 0.5216 0.9938 63969TIP3 OH2 1969 6.607 8.183 10.892 -0.5967 0.2474 0.3339 63969TIP3 H1 1970 6.648 8.228 10.966 0.5731 -0.1978 -0.0324 63969TIP3 H2 1971 6.611 8.246 10.820 2.1338 -0.7940 -0.5205 63970TIP3 OH2 1972 11.153 9.035 9.177 -0.1806 -0.2385 -0.0698 63970TIP3 H1 1973 11.178 9.066 9.264 -3.2142 0.8380 0.5201 63970TIP3 H2 1974 11.096 8.960 9.193 -0.3670 -0.3571 -1.1797 63971TIP3 OH2 1975 11.416 4.814 9.761 -0.6507 0.0380 0.1359 63971TIP3 H1 1976 11.326 4.790 9.782 -0.6750 1.5462 2.0947 63971TIP3 H2 1977 11.434 4.890 9.816 1.8583 -0.2561 -0.1498 63972TIP3 OH2 1978 2.283 1.103 13.319 -0.5004 0.0139 -0.4721 63972TIP3 H1 1979 2.218 1.047 13.362 0.3151 0.0406 0.8629 63972TIP3 H2 1980 2.285 1.072 13.229 -1.0283 -1.2312 -0.0868 63973TIP3 OH2 1981 3.246 1.799 13.314 -0.1535 0.0585 -0.4374 63973TIP3 H1 1982 3.309 1.762 13.375 0.1930 -0.2057 -0.9461 63973TIP3 H2 1983 3.286 1.881 13.285 -1.3203 1.3535 1.3769 63974TIP3 OH2 1984 5.427 0.703 14.368 0.3538 0.2398 0.0453 63974TIP3 H1 1985 5.466 0.627 14.411 -0.0498 1.0168 1.9208 63974TIP3 H2 1986 5.472 0.778 14.408 -3.3774 1.2395 2.9331 63975TIP3 OH2 1987 1.218 8.220 12.815 -0.0708 0.3759 -0.1736 63975TIP3 H1 1988 1.204 8.206 12.909 1.4869 1.2098 0.2248 63975TIP3 H2 1989 1.220 8.315 12.805 -0.4767 0.2934 -1.1088 63976TIP3 OH2 1990 9.578 11.527 12.859 0.3628 -0.1302 0.3664 63976TIP3 H1 1991 9.532 11.587 12.917 1.2862 0.7598 0.2040 63976TIP3 H2 1992 9.629 11.471 12.918 0.2904 -0.0874 0.4689 63977TIP3 OH2 1993 7.877 7.189 11.875 0.1763 0.0264 -0.1496 63977TIP3 H1 1994 7.897 7.239 11.954 -2.9847 -1.9496 2.1585 63977TIP3 H2 1995 7.955 7.134 11.861 1.0454 0.8608 1.2234 63978TIP3 OH2 1996 5.897 6.365 15.121 0.0272 0.4195 -0.4721 63978TIP3 H1 1997 5.866 6.319 15.199 -0.7494 0.2059 -0.8897 63978TIP3 H2 1998 5.985 6.394 15.143 -0.5418 1.2147 0.8332 63979TIP3 OH2 1999 6.136 7.658 9.689 0.2941 -0.0290 -0.8617 63979TIP3 H1 2000 6.125 7.603 9.767 -0.2786 -0.4763 -1.2522 63979TIP3 H2 2001 6.182 7.601 9.627 -0.6606 -0.2137 -1.4138 63980TIP3 OH2 2002 7.533 4.592 12.671 -0.1474 -0.7855 -0.2603 63980TIP3 H1 2003 7.472 4.558 12.736 1.0381 -2.6978 -0.0833 63980TIP3 H2 2004 7.615 4.545 12.687 0.9913 0.7116 -1.3644 63981TIP3 OH2 2005 5.972 3.419 13.178 -1.2884 -0.2497 -0.3788 63981TIP3 H1 2006 6.000 3.468 13.255 -1.1722 -0.0078 -0.5728 63981TIP3 H2 2007 5.877 3.430 13.174 -1.1773 0.5989 -0.8545 63982TIP3 OH2 2008 1.527 4.959 13.396 -0.7970 -0.0594 0.4413 63982TIP3 H1 2009 1.538 4.997 13.309 -0.7755 -1.3103 -0.1218 63982TIP3 H2 2010 1.466 4.887 13.383 1.1043 -1.8510 0.9644 63983TIP3 OH2 2011 7.252 4.408 13.997 -0.6306 0.5441 0.6544 63983TIP3 H1 2012 7.278 4.435 13.909 -1.1093 -1.0940 -0.0343 63983TIP3 H2 2013 7.317 4.449 14.055 -1.0106 2.6307 -0.3071 63984TIP3 OH2 2014 1.335 3.876 14.353 -0.0083 0.0664 -0.1052 63984TIP3 H1 2015 1.330 3.953 14.296 -0.6886 2.3215 2.7529 63984TIP3 H2 2016 1.273 3.894 14.423 2.1361 -1.5498 2.4206 63985TIP3 OH2 2017 4.888 0.067 11.632 0.0138 -0.1286 -1.2756 63985TIP3 H1 2018 4.889 0.110 11.546 -1.6653 1.7235 -0.4485 63985TIP3 H2 2019 4.910 0.137 11.693 -1.7229 -0.6593 0.0406 63986TIP3 OH2 2020 3.753 8.941 15.545 -0.3113 0.3102 0.0713 63986TIP3 H1 2021 3.763 9.019 15.599 -0.4730 1.0157 -0.8865 63986TIP3 H2 2022 3.726 8.975 15.459 0.6266 -0.7277 -0.6561 63987TIP3 OH2 2023 7.881 11.514 12.779 -0.2038 0.2735 0.3602 63987TIP3 H1 2024 7.807 11.532 12.721 -0.1936 -1.7233 -0.3378 63987TIP3 H2 2025 7.951 11.573 12.749 -0.2522 -0.5898 -1.5512 63988TIP3 OH2 2026 1.266 9.350 10.503 -0.0348 0.0691 -0.1142 63988TIP3 H1 2027 1.273 9.289 10.429 0.4900 -1.7394 1.3597 63988TIP3 H2 2028 1.322 9.424 10.478 0.5066 -0.7145 -1.3229 63989TIP3 OH2 2029 6.004 10.638 8.802 -0.0926 0.1443 0.5471 63989TIP3 H1 2030 5.971 10.718 8.760 -0.7754 -0.0622 0.6808 63989TIP3 H2 2031 6.099 10.648 8.800 -0.1613 0.8196 0.2827 63990TIP3 OH2 2032 5.909 2.645 11.525 0.0538 -0.2759 0.1685 63990TIP3 H1 2033 5.832 2.641 11.469 -0.5556 -2.5598 1.0608 63990TIP3 H2 2034 5.969 2.581 11.487 1.3667 1.1162 -0.2290 63991TIP3 OH2 2035 6.044 9.965 8.200 -0.2673 -0.8537 0.3631 63991TIP3 H1 2036 6.088 10.045 8.175 -0.3913 -1.3653 -1.6392 63991TIP3 H2 2037 6.073 9.900 8.136 -2.4409 -1.6659 0.1139 63992TIP3 OH2 2038 9.165 7.795 11.271 -0.6514 0.5099 0.9242 63992TIP3 H1 2039 9.108 7.864 11.238 0.0828 1.1013 0.8614 63992TIP3 H2 2040 9.185 7.741 11.194 -0.6770 0.6266 0.8362 63993TIP3 OH2 2041 0.442 1.688 14.432 -0.2603 0.5678 0.4505 63993TIP3 H1 2042 0.448 1.752 14.503 -0.5333 -0.4350 1.4091 63993TIP3 H2 2043 0.439 1.741 14.352 -1.9268 1.8129 1.2707 63994TIP3 OH2 2044 5.255 3.123 14.933 0.3572 0.0797 -0.4606 63994TIP3 H1 2045 5.342 3.105 14.899 0.2658 -1.6950 0.1625 63994TIP3 H2 2046 5.267 3.199 14.989 1.3876 0.2139 -0.8341 63995TIP3 OH2 2047 9.161 3.330 13.249 -0.4221 0.1988 -0.3824 63995TIP3 H1 2048 9.124 3.321 13.337 0.1924 -1.0116 -0.2229 63995TIP3 H2 2049 9.183 3.422 13.242 -1.5778 0.5469 0.2814 63996TIP3 OH2 2050 4.415 9.896 11.365 -0.0042 -0.5500 -0.4747 63996TIP3 H1 2051 4.399 9.814 11.412 1.4474 -0.7284 -0.2532 63996TIP3 H2 2052 4.387 9.964 11.426 1.3741 -0.8001 0.4890 63997TIP3 OH2 2053 8.034 3.332 8.667 -0.2210 -0.4194 -0.2277 63997TIP3 H1 2054 8.046 3.246 8.628 1.0953 -0.9386 1.2399 63997TIP3 H2 2055 8.096 3.388 8.621 0.0375 -0.6065 -0.1057 63998TIP3 OH2 2056 5.998 0.517 13.124 -0.0564 0.1363 0.3380 63998TIP3 H1 2057 6.001 0.460 13.201 -0.3821 -1.0666 -0.4972 63998TIP3 H2 2058 6.084 0.506 13.084 -0.1938 0.0610 0.0600 63999TIP3 OH2 2059 5.795 3.072 13.754 -0.1735 0.2137 -0.1298 63999TIP3 H1 2060 5.736 3.121 13.698 0.5887 0.0924 -1.0684 63999TIP3 H2 2061 5.843 3.139 13.803 -0.4190 0.3407 -0.0624 64000TIP3 OH2 2062 1.299 11.443 12.669 0.5095 0.1459 -0.2923 64000TIP3 H1 2063 1.371 11.497 12.703 1.2365 -1.4125 0.7009 64000TIP3 H2 2064 1.221 11.498 12.681 1.3411 1.3509 -0.1843 64001TIP3 OH2 2065 4.571 7.481 16.052 -0.0454 0.8642 -0.2493 64001TIP3 H1 2066 4.661 7.448 16.056 -0.5880 -0.7564 -0.8837 64001TIP3 H2 2067 4.524 7.418 15.998 -1.5399 1.7865 -0.0821 64002TIP3 OH2 2068 9.208 7.202 14.639 -0.6545 0.3230 -0.0189 64002TIP3 H1 2069 9.204 7.276 14.699 -0.0160 1.2057 -1.0206 64002TIP3 H2 2070 9.137 7.216 14.577 -1.2377 -0.5185 0.4357 64003TIP3 OH2 2071 10.344 11.391 11.718 -0.1168 -0.0069 -0.4989 64003TIP3 H1 2072 10.438 11.402 11.704 0.6100 0.4412 3.4772 64003TIP3 H2 2073 10.337 11.357 11.808 -3.7475 -1.2014 -1.0610 64004TIP3 OH2 2074 11.518 0.492 11.632 0.0986 0.0472 -0.3123 64004TIP3 H1 2075 11.572 0.531 11.563 -0.7728 0.4078 -0.8076 64004TIP3 H2 2076 11.454 0.560 11.654 -1.9295 -1.2900 -1.7268 64005TIP3 OH2 2077 3.576 10.126 8.974 0.4130 0.2046 -0.2088 64005TIP3 H1 2078 3.647 10.151 9.033 1.3643 -1.3486 -0.6286 64005TIP3 H2 2079 3.586 10.032 8.963 -1.3687 0.0378 -0.7720 64006TIP3 OH2 2080 10.507 11.099 10.296 0.0476 -0.3087 -0.3899 64006TIP3 H1 2081 10.446 11.171 10.284 -0.1229 -0.7115 -2.4444 64006TIP3 H2 2082 10.453 11.026 10.327 -0.3043 -0.3169 -1.0054 64007TIP3 OH2 2083 3.774 9.252 14.354 0.0128 -0.2860 0.0486 64007TIP3 H1 2084 3.802 9.163 14.336 0.2892 -0.0964 -0.4881 64007TIP3 H2 2085 3.684 9.243 14.385 -0.7764 -0.6017 -2.1555 64008TIP3 OH2 2086 0.414 6.714 11.571 0.4349 0.2896 0.1851 64008TIP3 H1 2087 0.390 6.802 11.541 -0.2923 -0.3363 -1.0926 64008TIP3 H2 2088 0.338 6.684 11.620 -0.1736 -0.4407 -1.1693 64009TIP3 OH2 2089 3.435 2.926 11.283 0.4294 -0.1294 0.1267 64009TIP3 H1 2090 3.482 2.999 11.243 0.7711 0.6016 1.7695 64009TIP3 H2 2091 3.495 2.894 11.351 -0.2954 -1.0458 0.3480 64010TIP3 OH2 2092 2.879 6.130 10.108 -0.0019 -0.1657 -0.2584 64010TIP3 H1 2093 2.811 6.146 10.043 0.6784 2.1888 -0.4901 64010TIP3 H2 2094 2.959 6.118 10.056 0.0573 -1.4057 0.0749 64011TIP3 OH2 2095 0.573 6.259 11.432 0.3101 0.1010 0.2138 64011TIP3 H1 2096 0.663 6.269 11.402 -0.1137 1.1767 -0.7774 64011TIP3 H2 2097 0.543 6.177 11.394 0.1718 0.8427 -1.3601 64012TIP3 OH2 2098 1.791 9.307 9.874 -0.6061 0.2543 0.0920 64012TIP3 H1 2099 1.786 9.242 9.943 -0.5200 -1.7883 -1.7211 64012TIP3 H2 2100 1.884 9.310 9.850 -0.6714 0.7494 -0.1270 64013TIP3 OH2 2101 0.934 6.524 10.473 -0.5185 -0.3744 0.3666 64013TIP3 H1 2102 0.987 6.544 10.396 -0.0019 -0.6366 0.6421 64013TIP3 H2 2103 0.988 6.552 10.547 -0.5961 -0.9979 0.6681 64014TIP3 OH2 2104 5.680 10.597 13.994 0.0075 -0.5912 0.0892 64014TIP3 H1 2105 5.601 10.582 13.942 0.3722 0.6905 -0.9138 64014TIP3 H2 2106 5.752 10.578 13.933 0.4476 0.0777 0.3872 64015TIP3 OH2 2107 10.409 11.071 12.125 -0.1420 -0.1880 0.1429 64015TIP3 H1 2108 10.404 10.976 12.135 -0.7668 -0.2752 -0.8369 64015TIP3 H2 2109 10.318 11.101 12.136 -0.6132 -0.1052 -2.9240 64016TIP3 OH2 2110 10.866 7.947 12.081 -0.1942 0.2725 0.2746 64016TIP3 H1 2111 10.796 8.009 12.104 1.4383 1.7396 1.5996 64016TIP3 H2 2112 10.847 7.869 12.133 -1.9188 -0.1581 -0.9173 64017TIP3 OH2 2113 5.604 10.720 12.835 -0.2631 0.1982 0.6970 64017TIP3 H1 2114 5.685 10.760 12.868 0.6191 -0.6621 -0.3654 64017TIP3 H2 2115 5.579 10.658 12.903 1.2256 -1.1512 0.0816 64018TIP3 OH2 2116 2.117 5.584 11.349 0.2198 -0.7418 0.4451 64018TIP3 H1 2117 2.068 5.666 11.339 0.3478 -0.9506 -4.0645 64018TIP3 H2 2118 2.072 5.537 11.419 -1.2593 2.1610 1.6321 64019TIP3 OH2 2119 6.398 7.480 13.137 -0.0718 0.7415 -0.2957 64019TIP3 H1 2120 6.327 7.538 13.164 -0.2369 0.3822 0.0528 64019TIP3 H2 2121 6.436 7.522 13.060 -0.6131 0.9676 -0.4390 64020TIP3 OH2 2122 8.800 1.713 10.437 -0.4836 0.3447 -0.4817 64020TIP3 H1 2123 8.845 1.636 10.472 -0.9330 0.0873 -0.4706 64020TIP3 H2 2124 8.784 1.693 10.345 -1.7072 -0.1032 -0.1912 64021TIP3 OH2 2125 11.211 5.067 13.756 -0.0191 -0.3462 0.5307 64021TIP3 H1 2126 11.122 5.089 13.730 0.5282 0.5486 -0.7496 64021TIP3 H2 2127 11.263 5.083 13.677 1.0574 -2.3731 0.7585 64022TIP3 OH2 2128 3.839 0.317 8.230 0.7952 0.1042 0.1500 64022TIP3 H1 2129 3.886 0.235 8.216 -1.0423 -1.0157 0.2481 64022TIP3 H2 2130 3.850 0.335 8.324 0.8023 -0.2852 0.2256 64023TIP3 OH2 2131 10.210 9.286 10.386 0.5524 0.5061 -0.3256 64023TIP3 H1 2132 10.218 9.214 10.323 -0.6279 -1.6425 1.8076 64023TIP3 H2 2133 10.182 9.361 10.333 0.8512 -0.8245 -2.5092 64024TIP3 OH2 2134 7.304 9.434 11.554 0.1569 -0.0114 -0.0100 64024TIP3 H1 2135 7.320 9.344 11.582 0.0784 0.6247 2.3458 64024TIP3 H2 2136 7.387 9.463 11.516 0.8678 -0.4700 1.1293 64025TIP3 OH2 2137 9.452 6.563 10.309 0.1318 -0.1885 -0.1038 64025TIP3 H1 2138 9.417 6.543 10.223 -0.2936 -0.5290 0.1421 64025TIP3 H2 2139 9.478 6.655 10.304 -0.8406 0.0863 -0.2827 64026TIP3 OH2 2140 11.358 4.262 7.935 -0.1912 0.3102 -0.0504 64026TIP3 H1 2141 11.282 4.309 7.969 1.1805 1.7900 1.1162 64026TIP3 H2 2142 11.358 4.178 7.981 -0.9482 0.3944 0.1162 64027TIP3 OH2 2143 2.668 3.162 11.509 0.5341 -0.0227 0.2309 64027TIP3 H1 2144 2.717 3.083 11.487 -0.6054 -1.5183 2.6302 64027TIP3 H2 2145 2.721 3.207 11.574 1.1350 1.2415 -1.0581 64028TIP3 OH2 2146 4.998 11.221 8.527 -0.2625 -0.0459 -0.5621 64028TIP3 H1 2147 4.956 11.223 8.441 -1.7010 -2.3858 -0.0086 64028TIP3 H2 2148 4.967 11.300 8.571 -0.3546 0.6348 -1.8040 64029TIP3 OH2 2149 10.226 11.015 12.568 -0.3945 -0.2110 0.1503 64029TIP3 H1 2150 10.203 11.107 12.553 -3.0601 -0.7850 0.2291 64029TIP3 H2 2151 10.283 11.017 12.645 0.1855 1.4173 -0.2697 64030TIP3 OH2 2152 7.691 1.819 11.221 0.8852 -0.1599 -0.6300 64030TIP3 H1 2153 7.765 1.812 11.281 -0.5022 -0.1621 1.1722 64030TIP3 H2 2154 7.709 1.897 11.169 1.9052 0.1043 0.1004 64031TIP3 OH2 2155 4.386 6.454 9.948 0.2474 -0.1665 0.5856 64031TIP3 H1 2156 4.388 6.548 9.966 0.4317 0.1504 -0.9610 64031TIP3 H2 2157 4.477 6.429 9.938 0.1379 0.1705 -2.0381 64032TIP3 OH2 2158 3.986 7.611 12.274 0.6085 -0.5568 0.5150 64032TIP3 H1 2159 4.030 7.570 12.348 1.6768 -0.0945 0.1520 64032TIP3 H2 2160 4.046 7.600 12.200 0.3462 0.5073 0.1121 64033TIP3 OH2 2161 8.083 4.462 10.475 0.3307 0.6120 -0.0411 64033TIP3 H1 2162 8.050 4.551 10.471 -1.2793 0.0208 -0.4333 64033TIP3 H2 2163 8.022 4.416 10.532 2.3433 0.2142 1.9261 64034TIP3 OH2 2164 10.214 2.245 12.822 0.0138 -0.5566 0.2426 64034TIP3 H1 2165 10.134 2.292 12.799 0.5721 0.8473 1.0502 64034TIP3 H2 2166 10.255 2.225 12.738 -0.1142 0.6435 -0.1219 64035TIP3 OH2 2167 1.797 5.744 12.035 -0.6132 0.1358 -0.6549 64035TIP3 H1 2168 1.873 5.746 11.977 -0.3882 0.3052 -0.3641 64035TIP3 H2 2169 1.744 5.672 12.004 -0.0559 -0.3367 -0.5280 64036TIP3 OH2 2170 5.643 2.022 14.086 -0.5280 0.1843 -0.0746 64036TIP3 H1 2171 5.557 2.014 14.128 -1.0791 1.5583 -0.8626 64036TIP3 H2 2172 5.660 1.935 14.051 -0.3804 -0.8178 2.2742 64037TIP3 OH2 2173 11.227 1.250 13.887 -0.2639 -0.1901 -0.5531 64037TIP3 H1 2174 11.257 1.323 13.941 -0.8537 -0.3084 -0.0475 64037TIP3 H2 2175 11.160 1.207 13.941 -0.2523 -0.8214 -1.0368 64038TIP3 OH2 2176 1.651 2.235 7.993 0.5581 0.5330 0.5033 64038TIP3 H1 2177 1.636 2.171 8.062 -0.5961 0.4258 0.1664 64038TIP3 H2 2178 1.581 2.299 8.003 -1.7173 -1.1931 -2.5179 64039TIP3 OH2 2179 2.521 9.229 13.479 -0.0399 0.1711 0.9625 64039TIP3 H1 2180 2.613 9.254 13.486 -0.2602 1.3055 0.0761 64039TIP3 H2 2181 2.490 9.228 13.569 0.2906 1.9940 1.1343 64040TIP3 OH2 2182 4.394 8.041 11.927 -0.0771 0.0426 0.3712 64040TIP3 H1 2183 4.395 8.134 11.949 1.0015 0.7147 -2.2452 64040TIP3 H2 2184 4.301 8.019 11.921 -0.3488 0.7875 1.5171 64041TIP3 OH2 2185 8.075 9.458 13.989 -0.0031 0.1499 -0.0189 64041TIP3 H1 2186 8.107 9.380 13.944 -0.6838 -0.2014 0.0868 64041TIP3 H2 2187 8.073 9.432 14.082 -1.4512 -0.1668 -0.1100 64042TIP3 OH2 2188 7.718 10.185 10.319 -0.0746 0.3241 -0.0784 64042TIP3 H1 2189 7.691 10.265 10.274 -0.6213 -0.8569 -1.9418 64042TIP3 H2 2190 7.660 10.180 10.395 -1.0276 0.9587 -0.7374 64043TIP3 OH2 2191 3.103 6.074 14.819 -0.5232 0.7291 -0.1853 64043TIP3 H1 2192 3.028 6.113 14.863 -0.9797 0.0086 -0.3142 64043TIP3 H2 2193 3.112 5.988 14.859 0.1399 0.7503 -0.2782 64044TIP3 OH2 2194 10.459 0.768 11.008 -0.8718 -0.1564 -0.0705 64044TIP3 H1 2195 10.446 0.705 10.937 -1.3797 0.1026 -0.2137 64044TIP3 H2 2196 10.476 0.851 10.964 1.5652 -0.4869 0.1016 64045TIP3 OH2 2197 9.856 9.731 7.165 -0.2495 -0.0594 0.0724 64045TIP3 H1 2198 9.867 9.816 7.207 0.8126 -0.5286 0.7712 64045TIP3 H2 2199 9.782 9.691 7.211 -0.4992 0.3124 0.0017 64046TIP3 OH2 2200 9.963 5.256 10.552 0.1554 -0.3288 0.4924 64046TIP3 H1 2201 10.056 5.263 10.531 0.9354 -0.9217 3.3118 64046TIP3 H2 2202 9.931 5.346 10.552 0.6436 -0.1452 -0.7664 64047TIP3 OH2 2203 10.310 10.065 11.992 0.3688 -0.0535 0.8474 64047TIP3 H1 2204 10.291 10.158 12.005 -0.2952 -0.0928 0.2298 64047TIP3 H2 2205 10.401 10.055 12.019 0.2469 0.6440 1.5500 64048TIP3 OH2 2206 2.157 0.028 13.194 -0.5944 0.1378 -0.0623 64048TIP3 H1 2207 2.103 0.029 13.274 0.2404 0.4410 0.5105 64048TIP3 H2 2208 2.211 -0.051 13.203 -1.1433 -0.3375 -0.7886 64049TIP3 OH2 2209 4.167 10.794 13.850 -0.0707 0.0146 -0.0063 64049TIP3 H1 2210 4.079 10.760 13.838 0.7768 -2.9472 1.2522 64049TIP3 H2 2211 4.215 10.766 13.773 0.1730 0.1644 0.0871 64050TIP3 OH2 2212 4.900 0.143 9.470 -0.2511 0.2955 -0.2121 64050TIP3 H1 2213 4.806 0.152 9.486 -0.2715 -0.4232 0.0887 64050TIP3 H2 2214 4.906 0.074 9.403 0.1481 -1.1684 1.2565 64051TIP3 OH2 2215 6.538 9.744 12.742 0.1307 0.3029 0.0339 64051TIP3 H1 2216 6.481 9.820 12.755 -1.1026 -0.8595 1.8175 64051TIP3 H2 2217 6.623 9.782 12.717 0.1175 2.4413 2.7577 64052TIP3 OH2 2218 1.687 8.704 10.105 0.3894 0.3211 -0.0069 64052TIP3 H1 2219 1.626 8.657 10.160 0.3837 -0.9688 -1.0630 64052TIP3 H2 2220 1.712 8.641 10.037 1.1234 1.5444 -0.9188 64053TIP3 OH2 2221 5.609 7.532 9.418 -0.0807 -0.3588 0.3059 64053TIP3 H1 2222 5.686 7.499 9.372 -1.4737 -2.1944 -0.8426 64053TIP3 H2 2223 5.618 7.498 9.507 0.2626 -0.8593 0.0841 64054TIP3 OH2 2224 4.401 10.591 11.640 0.2306 0.7083 -0.1029 64054TIP3 H1 2225 4.408 10.631 11.727 1.0328 0.3418 0.0095 64054TIP3 H2 2226 4.482 10.617 11.596 -0.1742 0.8916 -0.7398 64055TIP3 OH2 2227 4.063 7.934 12.643 -0.0605 0.1082 -0.1570 64055TIP3 H1 2228 4.125 7.959 12.575 0.0368 0.1140 -0.0675 64055TIP3 H2 2229 4.103 7.857 12.685 0.2567 0.5723 0.4065 64056TIP3 OH2 2230 7.649 5.994 13.533 -0.1133 0.1448 -0.1379 64056TIP3 H1 2231 7.607 5.949 13.606 0.4476 -1.7951 -0.9673 64056TIP3 H2 2232 7.667 5.926 13.469 -0.0390 1.6996 -1.8622 64057TIP3 OH2 2233 3.479 10.136 13.859 0.3403 -0.2224 0.4334 64057TIP3 H1 2234 3.441 10.060 13.815 2.3297 -0.8392 -0.3267 64057TIP3 H2 2235 3.533 10.098 13.928 2.0222 0.4210 -0.4855 64058TIP3 OH2 2236 9.439 10.283 13.490 -0.5999 -0.3010 -0.0300 64058TIP3 H1 2237 9.500 10.353 13.467 -1.0939 -0.0509 -0.6077 64058TIP3 H2 2238 9.476 10.244 13.569 -0.2239 0.4944 0.1983 64059TIP3 OH2 2239 2.827 3.534 14.380 -0.0832 0.3243 0.7545 64059TIP3 H1 2240 2.796 3.483 14.455 -0.4502 2.8613 2.4686 64059TIP3 H2 2241 2.884 3.601 14.419 -1.4750 2.6767 -1.0021 64060TIP3 OH2 2242 0.825 7.404 12.170 0.4046 -0.0139 0.3131 64060TIP3 H1 2243 0.880 7.332 12.139 0.4055 0.7217 -1.4680 64060TIP3 H2 2244 0.755 7.361 12.219 0.6341 -1.1979 -0.3673 64061TIP3 OH2 2245 1.257 3.661 10.897 -0.2488 -0.1224 0.4866 64061TIP3 H1 2246 1.161 3.663 10.904 -0.2244 -0.3223 0.9104 64061TIP3 H2 2247 1.287 3.653 10.988 0.1367 -1.1369 0.2875 64062TIP3 OH2 2248 4.302 11.040 14.581 -0.1547 -0.1748 -0.5848 64062TIP3 H1 2249 4.213 11.040 14.548 -0.7810 0.5063 1.0124 64062TIP3 H2 2250 4.299 10.985 14.659 -0.7804 4.6227 3.2481 64063TIP3 OH2 2251 9.330 9.115 11.065 0.1957 0.1885 -0.0109 64063TIP3 H1 2252 9.318 9.022 11.048 -1.2120 0.2369 0.6175 64063TIP3 H2 2253 9.366 9.150 10.983 -0.0411 -0.7603 -0.5318 64064TIP3 OH2 2254 10.749 8.301 10.281 -0.5787 -0.0684 -1.0695 64064TIP3 H1 2255 10.699 8.221 10.292 -0.9849 0.3429 0.2425 64064TIP3 H2 2256 10.701 8.367 10.331 1.5886 0.2013 0.8269 64065TIP3 OH2 2257 10.956 5.852 7.259 0.1775 -0.2050 -0.3062 64065TIP3 H1 2258 10.969 5.809 7.344 0.0215 0.8243 0.2567 64065TIP3 H2 2259 11.017 5.927 7.260 -0.9452 0.7382 -0.4344 64066TIP3 OH2 2260 8.184 4.567 14.994 0.5887 0.1376 0.3203 64066TIP3 H1 2261 8.126 4.626 15.043 -0.2608 -1.0712 0.8345 64066TIP3 H2 2262 8.155 4.576 14.903 -0.7058 -0.7230 0.6151 64067TIP3 OH2 2263 11.406 8.485 13.810 0.0026 0.0108 0.2150 64067TIP3 H1 2264 11.335 8.439 13.855 -0.0930 -1.7457 -1.5849 64067TIP3 H2 2265 11.419 8.436 13.729 1.9681 1.4478 -0.4252 64068TIP3 OH2 2266 7.179 10.840 14.004 -0.3985 0.1894 -0.1284 64068TIP3 H1 2267 7.265 10.867 14.037 -0.4796 -0.1022 0.3411 64068TIP3 H2 2268 7.132 10.811 14.083 0.3616 -3.2213 -0.7561 64069TIP3 OH2 2269 8.785 5.765 9.174 -0.6357 -0.7931 0.0314 64069TIP3 H1 2270 8.792 5.683 9.223 1.5501 -1.3972 -1.1584 64069TIP3 H2 2271 8.799 5.740 9.083 -0.4518 0.8415 -0.4214 64070TIP3 OH2 2272 1.921 8.658 11.363 -0.3417 0.0594 0.0710 64070TIP3 H1 2273 1.909 8.733 11.422 2.2511 0.9187 -0.3599 64070TIP3 H2 2274 1.899 8.582 11.416 -0.3190 0.9706 1.4382 64071TIP3 OH2 2275 4.108 9.633 11.820 -0.6159 0.0692 0.2200 64071TIP3 H1 2276 4.114 9.574 11.895 0.2373 1.5264 1.3475 64071TIP3 H2 2277 4.142 9.581 11.746 0.0492 -0.8705 1.1527 64072TIP3 OH2 2278 3.180 6.793 14.319 -0.2816 0.1935 0.5125 64072TIP3 H1 2279 3.219 6.767 14.236 1.4970 -0.1836 1.4259 64072TIP3 H2 2280 3.110 6.854 14.294 1.3392 1.5034 -1.1839 64073TIP3 OH2 2281 11.553 3.968 13.637 0.0513 -0.3979 0.2126 64073TIP3 H1 2282 11.488 3.955 13.568 -0.0095 1.8350 -0.2173 64073TIP3 H2 2283 11.552 3.886 13.686 2.1932 -3.4170 -4.0764 64074TIP3 OH2 2284 3.401 10.023 11.587 0.2922 -0.5061 0.4037 64074TIP3 H1 2285 3.330 9.985 11.535 -1.2250 1.4184 0.9305 64074TIP3 H2 2286 3.477 9.969 11.568 -1.5682 -3.4560 0.7307 64075TIP3 OH2 2287 6.265 11.322 13.905 -0.1131 0.0930 0.0711 64075TIP3 H1 2288 6.248 11.297 13.996 -1.0440 1.2292 0.2421 64075TIP3 H2 2289 6.188 11.374 13.881 1.6097 2.6594 -0.2768 64076TIP3 OH2 2290 6.850 3.353 13.804 -0.3154 0.4783 -0.0518 64076TIP3 H1 2291 6.873 3.263 13.780 0.4388 0.6199 0.1190 64076TIP3 H2 2292 6.858 3.354 13.900 2.9560 1.5640 -0.2244 64077TIP3 OH2 2293 9.793 2.993 13.912 0.1605 -0.3247 -0.1786 64077TIP3 H1 2294 9.874 3.044 13.917 0.3174 -0.4274 -1.3644 64077TIP3 H2 2295 9.725 3.057 13.890 -0.1796 -0.1664 1.2383 64078TIP3 OH2 2296 2.146 1.512 11.694 -0.2297 -0.2563 -0.3814 64078TIP3 H1 2297 2.195 1.450 11.748 -0.6983 -0.6778 -0.4277 64078TIP3 H2 2298 2.174 1.493 11.604 1.9261 1.6697 -0.1932 64079TIP3 OH2 2299 4.248 5.158 8.909 0.2165 0.1413 -0.1845 64079TIP3 H1 2300 4.327 5.204 8.880 -0.4033 2.9598 2.1624 64079TIP3 H2 2301 4.178 5.223 8.904 -1.3871 -1.4297 0.5629 64080TIP3 OH2 2302 6.091 5.185 12.506 -0.0865 0.2003 -0.4272 64080TIP3 H1 2303 6.140 5.236 12.571 -0.4123 0.7845 -0.6358 64080TIP3 H2 2304 6.032 5.249 12.465 1.3774 0.2912 -2.5851 64081TIP3 OH2 2305 5.122 2.340 11.049 -0.0348 0.1809 0.3215 64081TIP3 H1 2306 5.173 2.302 10.978 -2.4435 -1.3583 -0.6980 64081TIP3 H2 2307 5.172 2.318 11.128 1.7609 0.3245 -0.7018 64082TIP3 OH2 2308 2.107 10.893 14.807 -0.1582 -0.5037 -0.1479 64082TIP3 H1 2309 2.044 10.964 14.821 0.5079 -0.1144 1.0288 64082TIP3 H2 2310 2.078 10.851 14.726 -1.7907 -0.1933 0.2300 64083TIP3 OH2 2311 11.104 10.837 14.593 0.7592 -0.3666 -0.1863 64083TIP3 H1 2312 11.163 10.785 14.538 0.9277 0.0198 -0.3760 64083TIP3 H2 2313 11.096 10.920 14.547 -0.3836 -0.6078 -0.4561 64084TIP3 OH2 2314 0.425 3.292 9.149 0.1854 -0.1952 0.2503 64084TIP3 H1 2315 0.340 3.335 9.151 -0.1931 -0.9107 -0.2160 64084TIP3 H2 2316 0.486 3.361 9.123 -0.1431 0.4810 1.2217 64085TIP3 OH2 2317 6.515 10.849 13.360 -0.1823 0.0719 0.5207 64085TIP3 H1 2318 6.593 10.894 13.328 0.1256 -1.0144 -0.3230 64085TIP3 H2 2319 6.451 10.919 13.375 0.6387 0.8824 0.3071 64086TIP3 OH2 2320 2.596 6.594 9.129 -0.0506 -0.3666 0.3308 64086TIP3 H1 2321 2.639 6.554 9.204 1.4169 0.1223 -0.2204 64086TIP3 H2 2322 2.592 6.688 9.151 -0.3011 -0.3280 0.1235 64087TIP3 OH2 2323 6.055 9.388 12.239 -0.3304 0.3026 -0.3738 64087TIP3 H1 2324 6.143 9.360 12.266 -0.0080 1.3892 -0.2249 64087TIP3 H2 2325 6.057 9.483 12.249 -1.5449 0.3328 -0.3438 64088TIP3 OH2 2326 9.109 8.013 12.071 -0.0090 -0.0172 0.0234 64088TIP3 H1 2327 9.014 8.002 12.083 0.0721 -0.5028 0.2846 64088TIP3 H2 2328 9.123 7.999 11.977 -0.3357 1.2171 -0.2225 64089TIP3 OH2 2329 9.444 7.170 13.836 0.0575 -0.2420 0.0788 64089TIP3 H1 2330 9.387 7.094 13.829 -0.8862 0.4773 -0.3691 64089TIP3 H2 2331 9.503 7.162 13.761 -0.5722 -0.1275 -0.4487 64090TIP3 OH2 2332 3.752 3.176 9.749 0.1371 -0.4814 0.1476 64090TIP3 H1 2333 3.738 3.270 9.755 0.5638 -0.3775 -0.5038 64090TIP3 H2 2334 3.669 3.142 9.715 -0.7215 -0.5788 2.1878 64091TIP3 OH2 2335 6.009 2.882 13.618 -0.0579 -0.4757 0.3787 64091TIP3 H1 2336 5.930 2.829 13.611 -0.0588 -0.6834 1.6507 64091TIP3 H2 2337 5.979 2.965 13.657 0.4149 -0.7494 1.3526 64092TIP3 OH2 2338 8.130 0.058 10.295 -0.6323 -0.1615 0.5024 64092TIP3 H1 2339 8.052 0.009 10.270 -0.3964 -0.2486 -0.0876 64092TIP3 H2 2340 8.203 0.012 10.252 -0.3875 0.5854 0.0891 64093TIP3 OH2 2341 9.804 10.054 12.690 0.4207 0.0598 0.1224 64093TIP3 H1 2342 9.783 9.986 12.754 0.1285 0.6137 0.6196 64093TIP3 H2 2343 9.887 10.026 12.653 0.0130 -0.8796 -0.1061 64094TIP3 OH2 2344 8.284 10.891 14.131 0.1413 0.0474 -0.3523 64094TIP3 H1 2345 8.304 10.812 14.182 -1.3149 0.7831 1.5250 64094TIP3 H2 2346 8.204 10.869 14.084 -0.3729 0.4216 0.3200 64095TIP3 OH2 2347 11.501 11.222 7.963 0.1740 -0.2281 0.1036 64095TIP3 H1 2348 11.576 11.184 7.917 0.4892 0.1793 0.2706 64095TIP3 H2 2349 11.441 11.250 7.893 1.1581 1.4295 -0.1280 64096TIP3 OH2 2350 2.614 11.411 11.381 -0.6117 -0.1309 -0.1401 64096TIP3 H1 2351 2.531 11.440 11.419 -0.8931 -0.5459 -0.4351 64096TIP3 H2 2352 2.677 11.418 11.452 -0.9141 0.1091 0.1075 64097TIP3 OH2 2353 10.495 5.894 12.727 -0.0224 -0.0912 -0.2490 64097TIP3 H1 2354 10.496 5.873 12.820 0.9812 0.5773 -0.0882 64097TIP3 H2 2355 10.415 5.944 12.714 1.4001 2.7500 0.9820 64098TIP3 OH2 2356 10.250 4.586 13.689 0.2367 0.0673 -0.6375 64098TIP3 H1 2357 10.345 4.599 13.681 0.9948 -2.6385 2.2031 64098TIP3 H2 2358 10.218 4.668 13.728 1.7640 0.3316 0.1423 64099TIP3 OH2 2359 7.018 6.753 14.421 0.2067 0.1017 0.0187 64099TIP3 H1 2360 7.008 6.779 14.329 1.0441 0.3751 -0.0029 64099TIP3 H2 2361 7.082 6.815 14.456 -0.9008 0.6941 1.0824 64100TIP3 OH2 2362 1.600 0.388 11.831 0.3927 0.6159 0.8021 64100TIP3 H1 2363 1.684 0.429 11.810 -0.3007 0.5051 -2.7303 64100TIP3 H2 2364 1.535 0.454 11.808 -0.5925 0.3902 2.7251 64101TIP3 OH2 2365 5.058 6.359 7.565 -0.3442 0.4150 -0.5387 64101TIP3 H1 2366 5.001 6.303 7.619 0.7064 0.7398 0.9942 64101TIP3 H2 2367 5.006 6.437 7.548 -0.4548 0.6536 0.7433 64102TIP3 OH2 2368 0.972 10.670 8.572 0.0889 -0.1374 0.0123 64102TIP3 H1 2369 1.007 10.743 8.520 0.3944 0.7480 1.4172 64102TIP3 H2 2370 0.888 10.702 8.605 0.3720 -0.3038 0.8977 64103TIP3 OH2 2371 7.441 3.609 12.793 0.3457 0.0895 -0.6681 64103TIP3 H1 2372 7.373 3.549 12.822 -0.4694 0.6191 -1.4497 64103TIP3 H2 2373 7.504 3.553 12.747 0.9186 -0.5325 0.8050 64104TIP3 OH2 2374 1.380 0.834 14.705 -0.1150 0.5307 0.6330 64104TIP3 H1 2375 1.377 0.793 14.791 2.5842 -3.9409 -1.0312 64104TIP3 H2 2376 1.299 0.806 14.662 0.1153 -0.1769 0.6510 64105TIP3 OH2 2377 7.926 0.577 14.003 0.5720 -0.3633 0.2339 64105TIP3 H1 2378 7.881 0.508 14.053 -0.2725 -1.4846 -1.9682 64105TIP3 H2 2379 8.015 0.544 13.993 0.2094 -1.0859 -0.6858 64106TIP3 OH2 2380 5.527 6.572 9.867 -0.2448 0.1887 -0.4573 64106TIP3 H1 2381 5.560 6.482 9.857 1.4198 0.7546 -0.5069 64106TIP3 H2 2382 5.456 6.564 9.930 0.7320 -1.0114 0.5720 64107TIP3 OH2 2383 6.058 8.089 15.263 0.2436 0.2019 0.1175 64107TIP3 H1 2384 5.973 8.048 15.247 0.5318 -0.8753 1.1142 64107TIP3 H2 2385 6.059 8.167 15.208 -2.2265 1.3976 1.6140 64108TIP3 OH2 2386 3.857 5.781 13.319 0.1094 -0.3991 0.4528 64108TIP3 H1 2387 3.794 5.746 13.382 0.2504 -1.6623 -0.0809 64108TIP3 H2 2388 3.806 5.838 13.262 -0.5103 -1.2402 0.1600 64109TIP3 OH2 2389 7.388 2.828 10.692 -0.2814 0.1898 0.3470 64109TIP3 H1 2390 7.337 2.793 10.619 0.1295 0.5191 -0.1090 64109TIP3 H2 2391 7.347 2.912 10.712 0.3009 0.6410 -0.2820 64110TIP3 OH2 2392 2.655 4.419 13.818 0.1601 0.0228 -0.3454 64110TIP3 H1 2393 2.695 4.505 13.825 0.8855 -0.4409 1.9027 64110TIP3 H2 2394 2.561 4.435 13.824 0.0064 0.8925 -3.2877 64111TIP3 OH2 2395 4.175 2.934 8.542 -0.6365 0.3788 0.2192 64111TIP3 H1 2396 4.262 2.894 8.546 -1.3095 -1.0642 1.6593 64111TIP3 H2 2397 4.133 2.891 8.468 0.4364 2.4652 -1.7405 64112TIP3 OH2 2398 4.620 6.504 8.636 0.4301 0.6870 -0.1935 64112TIP3 H1 2399 4.531 6.537 8.632 0.5372 1.0299 0.1095 64112TIP3 H2 2400 4.675 6.581 8.619 0.6486 0.2249 -1.6860 64113TIP3 OH2 2401 8.625 10.206 11.930 -0.1732 0.4411 -0.1621 64113TIP3 H1 2402 8.639 10.215 11.835 -2.6986 -1.2802 -0.8088 64113TIP3 H2 2403 8.642 10.114 11.948 -1.4944 0.3370 0.6758 64114TIP3 OH2 2404 0.225 5.917 13.016 -0.0202 -0.0949 -0.2350 64114TIP3 H1 2405 0.305 5.889 12.970 -0.7700 0.4717 -1.9951 64114TIP3 H2 2406 0.189 5.836 13.052 1.1376 -0.4178 0.2553 64115TIP3 OH2 2407 11.389 3.946 8.582 0.4469 0.1881 0.1678 64115TIP3 H1 2408 11.324 3.893 8.535 0.4434 1.3224 -1.1792 64115TIP3 H2 2409 11.441 3.987 8.512 0.1245 2.3363 1.1293 64116TIP3 OH2 2410 7.294 9.716 7.433 -0.0087 -0.0792 -0.2289 64116TIP3 H1 2411 7.226 9.655 7.404 -0.5130 0.4428 -0.1756 64116TIP3 H2 2412 7.346 9.733 7.354 0.9025 -1.5162 0.0265 64117TIP3 OH2 2413 6.280 8.268 13.925 0.5355 0.3309 -0.3291 64117TIP3 H1 2414 6.204 8.302 13.878 0.1770 0.5008 0.3627 64117TIP3 H2 2415 6.292 8.329 13.998 0.8498 -0.1389 0.0148 64118TIP3 OH2 2416 9.605 3.196 13.914 -0.3143 -0.1452 -0.0337 64118TIP3 H1 2417 9.621 3.282 13.953 0.9703 -1.5527 2.8564 64118TIP3 H2 2418 9.533 3.160 13.966 0.9476 -1.8304 0.6052 64119TIP3 OH2 2419 8.880 10.018 7.883 0.6784 0.0088 -0.6241 64119TIP3 H1 2420 8.934 9.943 7.857 0.5190 -1.0163 1.7022 64119TIP3 H2 2421 8.805 10.015 7.825 0.5582 -1.8456 -0.4348 64120TIP3 OH2 2422 10.330 8.385 12.094 0.8979 0.3777 -0.4486 64120TIP3 H1 2423 10.323 8.290 12.098 0.1683 0.4775 1.1529 64120TIP3 H2 2424 10.252 8.413 12.045 1.3674 0.1481 -1.3554 64121TIP3 OH2 2425 10.052 10.001 14.586 0.0488 -0.5088 0.3176 64121TIP3 H1 2426 10.033 9.926 14.530 -0.7190 -0.3095 0.3070 64121TIP3 H2 2427 10.012 9.979 14.670 -0.7324 0.1631 0.1297 64122TIP3 OH2 2428 4.964 5.300 13.427 0.5821 0.4890 0.1947 64122TIP3 H1 2429 4.918 5.360 13.486 1.8261 -0.1005 1.8654 64122TIP3 H2 2430 4.925 5.316 13.341 -2.0275 0.7130 1.2984 64123TIP3 OH2 2431 4.581 2.865 12.183 0.2696 -0.1991 0.6544 64123TIP3 H1 2432 4.647 2.856 12.113 -1.0911 -0.9424 -0.5992 64123TIP3 H2 2433 4.601 2.949 12.224 2.1239 -0.4952 0.4733 64124TIP3 OH2 2434 3.495 6.179 13.165 -0.2335 0.3007 -0.4544 64124TIP3 H1 2435 3.507 6.228 13.083 -0.6167 -0.3569 -0.9146 64124TIP3 H2 2436 3.422 6.120 13.147 -0.1645 -0.0189 0.2904 64125TIP3 OH2 2437 5.539 0.751 12.375 -0.0871 -0.1142 -0.5547 64125TIP3 H1 2438 5.574 0.777 12.461 -0.4156 -0.9563 -0.1568 64125TIP3 H2 2439 5.445 0.770 12.382 -0.5743 -2.5534 0.2153 64126TIP3 OH2 2440 7.647 6.505 10.196 -0.5684 -0.4928 -0.4727 64126TIP3 H1 2441 7.647 6.434 10.261 0.4378 0.8465 1.0884 64126TIP3 H2 2442 7.559 6.504 10.160 -1.2245 -1.1818 1.0608 64127TIP3 OH2 2443 5.065 6.149 12.385 0.9071 0.4430 0.2444 64127TIP3 H1 2444 4.996 6.150 12.318 1.4300 -0.7751 -0.3437 64127TIP3 H2 2445 5.132 6.090 12.350 0.8914 -0.8106 2.1525 64128TIP3 OH2 2446 7.574 8.120 11.404 -0.1586 -0.0754 -0.1882 64128TIP3 H1 2447 7.635 8.046 11.400 -0.0993 0.0097 -0.9957 64128TIP3 H2 2448 7.614 8.187 11.348 0.2158 0.9015 1.1894 64129TIP3 OH2 2449 3.971 11.528 7.926 -0.5067 -0.0804 0.1667 64129TIP3 H1 2450 4.023 11.450 7.904 -0.8356 -0.8835 1.9962 64129TIP3 H2 2451 3.940 11.561 7.842 0.8816 -1.0385 -0.7772 64130TIP3 OH2 2452 2.695 6.493 10.862 -0.1975 -0.1879 -0.2926 64130TIP3 H1 2453 2.663 6.425 10.922 0.0550 -0.1353 -0.0947 64130TIP3 H2 2454 2.786 6.468 10.846 -0.5998 -0.8677 -1.5879 64131TIP3 OH2 2455 8.326 2.317 9.466 0.2534 0.1482 -0.2620 64131TIP3 H1 2456 8.376 2.329 9.546 0.0592 1.3892 -0.3082 64131TIP3 H2 2457 8.258 2.254 9.489 1.7549 -1.5334 -0.1834 64132TIP3 OH2 2458 9.588 5.312 10.843 -0.0314 -0.1343 -0.7413 64132TIP3 H1 2459 9.584 5.262 10.925 1.0708 1.2211 0.1968 64132TIP3 H2 2460 9.654 5.267 10.790 -1.5927 -1.7114 -1.4225 64133TIP3 OH2 2461 2.970 8.688 14.402 0.2065 0.1748 0.1392 64133TIP3 H1 2462 3.014 8.738 14.470 -0.8910 0.6531 0.5221 64133TIP3 H2 2463 2.938 8.610 14.446 0.8257 -0.2647 -0.1801 64134TIP3 OH2 2464 3.529 7.390 15.283 -0.3439 0.3380 0.6618 64134TIP3 H1 2465 3.483 7.309 15.263 -0.1645 0.3377 0.2455 64134TIP3 H2 2466 3.546 7.430 15.198 -0.2136 0.6910 0.8523 64135TIP3 OH2 2467 0.781 6.432 12.771 -0.0217 0.5358 0.1018 64135TIP3 H1 2468 0.719 6.365 12.798 1.4362 -0.4091 1.3289 64135TIP3 H2 2469 0.785 6.492 12.845 1.0714 0.1365 0.3987 64136TIP3 OH2 2470 11.134 10.547 14.347 -0.0413 -0.1036 -0.3739 64136TIP3 H1 2471 11.093 10.574 14.265 -0.9360 1.0066 0.4052 64136TIP3 H2 2472 11.224 10.580 14.342 -0.9412 2.7128 0.3152 64137TIP3 OH2 2473 1.493 3.056 7.248 -0.2085 -0.3541 0.0824 64137TIP3 H1 2474 1.403 3.075 7.276 -0.0018 1.1001 -0.1704 64137TIP3 H2 2475 1.505 2.963 7.270 -1.9095 -0.7119 -0.2928 64138TIP3 OH2 2476 3.467 0.204 11.798 -0.1862 0.3242 -0.6020 64138TIP3 H1 2477 3.413 0.127 11.814 0.8742 -0.3516 -0.2319 64138TIP3 H2 2478 3.483 0.203 11.703 0.2802 -0.2190 -0.5180 64139TIP3 OH2 2479 8.659 1.814 12.839 -0.6466 -0.2610 -0.0670 64139TIP3 H1 2480 8.638 1.734 12.789 -0.7481 -1.2549 1.4911 64139TIP3 H2 2481 8.624 1.797 12.927 -0.4149 1.3997 0.3784 64140TIP3 OH2 2482 2.114 1.475 8.731 0.2998 0.2098 0.1822 64140TIP3 H1 2483 2.070 1.541 8.784 0.5263 2.1149 -1.8423 64140TIP3 H2 2484 2.200 1.465 8.771 0.4016 1.4650 0.3154 64141TIP3 OH2 2485 4.724 3.129 9.602 -0.1279 0.0822 -0.4593 64141TIP3 H1 2486 4.671 3.075 9.660 -0.1408 0.3734 -0.2015 64141TIP3 H2 2487 4.667 3.201 9.576 0.9496 1.9786 2.0496 64142TIP3 OH2 2488 7.547 7.481 9.794 -0.3232 0.4389 -0.7241 64142TIP3 H1 2489 7.504 7.396 9.800 1.6778 -0.5921 -0.0526 64142TIP3 H2 2490 7.518 7.528 9.872 0.2793 -0.5028 0.0863 64143TIP3 OH2 2491 6.279 10.100 13.740 -0.4933 -0.1074 -0.1511 64143TIP3 H1 2492 6.369 10.128 13.757 -0.1978 -1.9496 1.7533 64143TIP3 H2 2493 6.277 10.082 13.646 2.1625 -3.0813 0.1901 64144TIP3 OH2 2494 5.405 9.346 7.572 0.5679 -0.1977 -0.8400 64144TIP3 H1 2495 5.351 9.290 7.516 0.1467 -1.1782 0.5052 64144TIP3 H2 2496 5.383 9.435 7.545 -0.1438 -0.6344 -1.7556 64145TIP3 OH2 2497 5.014 7.925 12.191 -0.3145 -1.1062 0.1149 64145TIP3 H1 2498 5.097 7.967 12.215 -0.3920 0.0339 -1.3919 64145TIP3 H2 2499 5.030 7.832 12.201 1.4374 -0.9612 -0.8962 64146TIP3 OH2 2500 1.348 3.062 7.922 0.0123 0.7286 0.1569 64146TIP3 H1 2501 1.331 2.977 7.964 0.2348 0.5608 -0.0963 64146TIP3 H2 2502 1.386 3.040 7.837 0.5912 1.0921 0.3196 64147TIP3 OH2 2503 4.179 4.690 8.351 -0.1960 0.2060 -0.0185 64147TIP3 H1 2504 4.181 4.736 8.434 2.7057 -1.8852 1.2484 64147TIP3 H2 2505 4.098 4.719 8.308 -0.2536 3.6699 2.1294 64148TIP3 OH2 2506 7.600 9.624 9.436 -0.1158 0.0237 0.2271 64148TIP3 H1 2507 7.518 9.617 9.389 0.6751 1.6551 -1.4971 64148TIP3 H2 2508 7.665 9.584 9.378 0.6189 0.5456 0.6673 64149TIP3 OH2 2509 1.536 4.896 7.527 0.3199 0.0700 0.4431 64149TIP3 H1 2510 1.488 4.891 7.609 -0.8824 -1.1838 -0.2903 64149TIP3 H2 2511 1.485 4.956 7.473 -0.7912 -1.6754 -0.5274 64150TIP3 OH2 2512 9.037 11.574 10.789 -0.5532 0.8885 -0.3282 64150TIP3 H1 2513 8.945 11.601 10.788 -0.8030 0.1018 -1.9765 64150TIP3 H2 2514 9.041 11.502 10.726 0.4653 -1.5480 2.3043 64151TIP3 OH2 2515 3.482 10.629 10.021 -0.2156 -0.1912 -0.1231 64151TIP3 H1 2516 3.488 10.621 9.926 -0.7564 -0.5134 -0.1366 64151TIP3 H2 2517 3.433 10.709 10.036 -1.2656 -0.8098 -0.1530 64152TIP3 OH2 2518 8.555 7.800 13.182 -0.4193 0.1836 -0.0325 64152TIP3 H1 2519 8.612 7.729 13.213 0.3843 0.1058 -1.6004 64152TIP3 H2 2520 8.538 7.779 13.091 -0.2508 1.9555 -0.5049 64153TIP3 OH2 2521 1.694 3.157 14.612 0.2189 0.2688 1.1517 64153TIP3 H1 2522 1.767 3.143 14.673 1.1858 1.0072 0.2037 64153TIP3 H2 2523 1.735 3.197 14.535 -1.0353 -0.2876 0.1718 64154TIP3 OH2 2524 9.343 7.402 8.269 -0.1424 -0.0256 0.1719 64154TIP3 H1 2525 9.431 7.376 8.297 -0.2601 -0.8924 -0.2514 64154TIP3 H2 2526 9.285 7.362 8.334 -0.2799 -0.2206 -0.0715 64155TIP3 OH2 2527 11.218 1.665 8.368 0.2583 -0.0842 -0.0322 64155TIP3 H1 2528 11.234 1.571 8.378 -1.1957 -0.3097 0.3588 64155TIP3 H2 2529 11.240 1.684 8.277 -2.3989 -1.4642 -1.0481 64156TIP3 OH2 2530 3.018 6.558 12.775 -0.2925 -0.7286 0.3969 64156TIP3 H1 2531 3.046 6.618 12.706 -2.5448 -0.6227 -0.4917 64156TIP3 H2 2532 3.041 6.603 12.857 -1.3810 1.0941 -0.2549 64157TIP3 OH2 2533 1.948 1.368 7.816 0.2356 0.9060 0.2736 64157TIP3 H1 2534 1.856 1.355 7.797 0.1039 1.2038 0.6901 64157TIP3 H2 2535 1.986 1.280 7.813 -0.3397 0.5905 1.5174 64158TIP3 OH2 2536 6.007 9.674 13.271 0.1727 0.4354 0.4291 64158TIP3 H1 2537 5.964 9.614 13.333 0.2345 -0.4383 -0.3539 64158TIP3 H2 2538 6.101 9.662 13.288 0.2325 -0.4834 -0.4099 64159TIP3 OH2 2539 5.432 7.149 14.627 0.6216 0.5780 0.1709 64159TIP3 H1 2540 5.353 7.124 14.676 1.3522 2.3638 2.4618 64159TIP3 H2 2541 5.424 7.244 14.615 1.5569 0.5039 -1.2818 64160TIP3 OH2 2542 1.368 10.354 11.140 0.1675 0.3377 0.1852 64160TIP3 H1 2543 1.337 10.431 11.093 -1.4430 0.0673 0.7241 64160TIP3 H2 2544 1.397 10.387 11.225 1.1442 0.5569 -0.2214 64161TIP3 OH2 2545 7.132 0.270 14.682 -0.0496 0.1454 -0.5890 64161TIP3 H1 2546 7.123 0.233 14.594 0.5517 1.0833 -1.0598 64161TIP3 H2 2547 7.204 0.220 14.722 -1.7882 -1.8553 0.2533 64162TIP3 OH2 2548 5.703 9.253 14.772 0.0188 0.6035 -0.0151 64162TIP3 H1 2549 5.740 9.227 14.856 0.9166 -0.4243 -0.7148 64162TIP3 H2 2550 5.626 9.305 14.796 -0.3793 -0.5719 1.4484 64163TIP3 OH2 2551 4.971 9.758 10.403 -0.2214 0.0225 0.0681 64163TIP3 H1 2552 4.992 9.786 10.492 3.2819 -0.5704 -0.4268 64163TIP3 H2 2553 5.020 9.676 10.392 -1.2877 -0.3864 -2.1328 64164TIP3 OH2 2554 4.083 11.150 8.118 0.3433 -0.5087 -0.4403 64164TIP3 H1 2555 4.047 11.072 8.076 0.0985 -0.7972 0.2836 64164TIP3 H2 2556 4.006 11.205 8.137 0.3540 -0.7656 0.3882 64165TIP3 OH2 2557 3.075 3.111 15.113 0.5018 0.2722 -0.2151 64165TIP3 H1 2558 2.987 3.141 15.091 0.8636 -0.0878 -2.3943 64165TIP3 H2 2559 3.093 3.149 15.199 -2.1821 -0.5312 0.8125 64166TIP3 OH2 2560 4.939 8.965 8.591 0.3967 0.3201 -0.0902 64166TIP3 H1 2561 5.016 8.930 8.547 0.0809 0.1461 -0.5133 64166TIP3 H2 2562 4.963 8.968 8.683 0.6527 -0.4220 -0.1267 64167TIP3 OH2 2563 5.372 11.594 14.643 0.2811 0.0779 0.2857 64167TIP3 H1 2564 5.387 11.535 14.717 -0.5960 -3.1831 -1.9464 64167TIP3 H2 2565 5.281 11.580 14.618 0.3126 1.7194 -0.9525 64168TIP3 OH2 2566 3.821 10.193 11.196 0.2736 0.1640 0.2238 64168TIP3 H1 2567 3.816 10.099 11.213 0.2264 0.1747 0.2704 64168TIP3 H2 2568 3.881 10.201 11.122 0.7701 0.1361 0.6126 64169TIP3 OH2 2569 1.281 5.510 9.813 -0.1156 -1.2328 0.7346 64169TIP3 H1 2570 1.188 5.528 9.827 0.2667 1.2393 0.6098 64169TIP3 H2 2571 1.289 5.500 9.719 -0.0213 0.5714 0.5092 64170TIP3 OH2 2572 3.259 10.264 12.469 -0.1647 0.6175 0.2819 64170TIP3 H1 2573 3.281 10.172 12.484 -1.6925 0.2292 0.2801 64170TIP3 H2 2574 3.163 10.265 12.465 -0.1244 1.8243 -2.0428 64171TIP3 OH2 2575 0.878 6.321 10.919 -0.3134 0.2349 -0.0447 64171TIP3 H1 2576 0.858 6.341 11.010 1.0540 1.6199 -0.0103 64171TIP3 H2 2577 0.967 6.286 10.921 -1.0061 -1.6478 -0.6496 64172TIP3 OH2 2578 0.486 11.259 13.671 -0.2863 0.3301 0.3978 64172TIP3 H1 2579 0.417 11.320 13.643 -0.8432 -0.1138 0.8013 64172TIP3 H2 2580 0.471 11.247 13.764 -1.1479 -1.6165 0.0643 64173TIP3 OH2 2581 1.050 7.061 13.990 0.1496 -0.1471 0.1076 64173TIP3 H1 2582 1.046 7.079 14.084 3.5422 2.2035 -0.0115 64173TIP3 H2 2583 0.986 7.122 13.952 -0.3842 -0.2609 0.8025 64174TIP3 OH2 2584 1.816 3.434 13.132 -0.4969 0.3644 -0.0668 64174TIP3 H1 2585 1.864 3.431 13.050 -1.5860 -0.5075 -0.7004 64174TIP3 H2 2586 1.882 3.457 13.198 0.5903 0.0707 -1.0232 64175TIP3 OH2 2587 9.842 1.711 11.787 -0.0655 0.8515 -0.0408 64175TIP3 H1 2588 9.839 1.763 11.868 2.4558 -0.0556 0.7196 64175TIP3 H2 2589 9.862 1.775 11.718 0.7918 1.2319 0.5419 64176TIP3 OH2 2590 5.249 6.176 11.639 -0.6782 0.0966 0.1057 64176TIP3 H1 2591 5.337 6.186 11.676 -1.0209 -0.5221 1.1303 64176TIP3 H2 2592 5.248 6.235 11.563 1.8570 -2.5663 -2.2431 64177TIP3 OH2 2593 0.722 9.215 14.268 -0.2565 -0.0915 -0.2156 64177TIP3 H1 2594 0.755 9.199 14.179 2.3294 -0.7908 0.7619 64177TIP3 H2 2595 0.736 9.132 14.314 0.0376 0.7350 1.2515 64178TIP3 OH2 2596 4.086 6.696 12.345 -0.1451 -0.3062 0.2208 64178TIP3 H1 2597 4.147 6.753 12.391 -0.5414 1.6217 -1.5270 64178TIP3 H2 2598 4.124 6.684 12.258 -1.8306 0.2775 -0.6337 64179TIP3 OH2 2599 6.570 11.455 11.877 -0.2768 -0.1622 -0.0451 64179TIP3 H1 2600 6.504 11.429 11.813 0.1309 -1.7310 0.1343 64179TIP3 H2 2601 6.522 11.462 11.959 -0.1143 -2.1803 0.2679 64180TIP3 OH2 2602 3.231 1.712 14.727 0.0061 0.3404 0.1704 64180TIP3 H1 2603 3.226 1.625 14.767 -1.8506 -0.1536 -1.0123 64180TIP3 H2 2604 3.320 1.742 14.747 0.2857 -1.2799 1.6792 64181TIP3 OH2 2605 1.871 6.989 11.184 0.3639 -0.5186 0.6091 64181TIP3 H1 2606 1.875 6.982 11.089 0.9646 0.8359 0.5158 64181TIP3 H2 2607 1.962 7.000 11.212 0.3038 -1.9314 1.4516 64182TIP3 OH2 2608 2.578 9.368 14.248 0.2127 0.0528 -0.0696 64182TIP3 H1 2609 2.518 9.401 14.315 0.5951 1.2893 -0.3247 64182TIP3 H2 2610 2.540 9.284 14.221 -1.2130 0.6533 0.0029 64183TIP3 OH2 2611 2.084 7.288 10.627 0.3403 0.3614 -0.1794 64183TIP3 H1 2612 1.989 7.287 10.617 0.4150 -1.1153 -0.9289 64183TIP3 H2 2613 2.118 7.284 10.538 1.1274 0.8734 0.0819 64184TIP3 OH2 2614 0.867 7.130 12.208 -0.7971 0.1871 -0.6167 64184TIP3 H1 2615 0.862 7.055 12.148 1.5976 -0.6540 0.1376 64184TIP3 H2 2616 0.960 7.141 12.225 -1.2416 2.1395 0.8262 64185TIP3 OH2 2617 5.368 2.677 13.265 -0.1811 -0.3411 -0.2827 64185TIP3 H1 2618 5.297 2.623 13.300 0.8260 -1.4221 0.1855 64185TIP3 H2 2619 5.443 2.656 13.321 0.6032 0.4873 -0.9935 64186TIP3 OH2 2620 9.262 5.829 10.000 -0.4238 -0.4162 -0.2942 64186TIP3 H1 2621 9.344 5.866 9.970 -0.5658 -1.1394 -1.6279 64186TIP3 H2 2622 9.195 5.875 9.951 -0.8343 0.1305 0.7429 64187TIP3 OH2 2623 6.208 8.999 15.468 -0.3992 0.1677 -0.1767 64187TIP3 H1 2624 6.166 8.987 15.382 -0.0694 0.4605 -0.3816 64187TIP3 H2 2625 6.157 8.944 15.527 -0.6346 -0.0323 -0.5592 64188TIP3 OH2 2626 1.656 10.478 11.213 0.1576 -0.4079 0.2504 64188TIP3 H1 2627 1.628 10.520 11.294 -0.5706 -1.7331 0.7210 64188TIP3 H2 2628 1.700 10.397 11.241 1.2889 -0.1232 -0.6263 64189TIP3 OH2 2629 10.338 6.350 13.783 -0.2697 0.7723 0.3139 64189TIP3 H1 2630 10.265 6.292 13.806 -1.0477 1.1345 -1.0858 64189TIP3 H2 2631 10.399 6.294 13.735 1.0822 0.1472 2.6605 64190TIP3 OH2 2632 9.150 9.583 10.844 0.4806 -0.5777 0.3728 64190TIP3 H1 2633 9.161 9.664 10.794 -0.1764 -0.6856 0.0405 64190TIP3 H2 2634 9.239 9.550 10.856 0.6995 -0.1757 -0.1078 64191TIP3 OH2 2635 6.711 1.139 10.731 -0.2678 0.2577 -0.0081 64191TIP3 H1 2636 6.680 1.229 10.734 -0.7566 0.1949 -1.8969 64191TIP3 H2 2637 6.642 1.088 10.775 -0.4827 0.6827 0.1504 64192TIP3 OH2 2638 4.227 11.050 8.765 -0.0405 0.0825 -0.1164 64192TIP3 H1 2639 4.247 10.965 8.803 -1.7420 0.0146 0.7530 64192TIP3 H2 2640 4.131 11.056 8.769 -0.0025 1.7670 -0.7492 64193TIP3 OH2 2641 7.053 8.241 7.906 0.1695 0.0316 0.1705 64193TIP3 H1 2642 7.080 8.280 7.823 -1.0647 0.9949 0.1859 64193TIP3 H2 2643 6.998 8.167 7.881 0.5200 -0.2148 0.1305 64194TIP3 OH2 2644 8.298 0.743 12.171 0.6077 0.4691 0.2865 64194TIP3 H1 2645 8.231 0.766 12.236 1.9414 1.4799 1.3653 64194TIP3 H2 2646 8.317 0.826 12.126 2.4417 0.6472 1.2928 64195TIP3 OH2 2647 0.688 5.538 13.820 0.4076 -0.1620 0.0088 64195TIP3 H1 2648 0.736 5.455 13.824 -1.8384 -1.5637 -0.3850 64195TIP3 H2 2649 0.649 5.539 13.732 -1.8287 -0.0614 0.9395 64196TIP3 OH2 2650 5.369 5.939 12.666 -0.0426 -0.1743 -0.1669 64196TIP3 H1 2651 5.383 6.029 12.636 -1.4724 0.5705 1.2494 64196TIP3 H2 2652 5.432 5.927 12.736 0.4773 -0.4537 -0.6790 64197TIP3 OH2 2653 5.407 8.620 15.185 -0.3036 0.3084 0.5200 64197TIP3 H1 2654 5.495 8.595 15.214 -0.6076 -1.4658 0.0280 64197TIP3 H2 2655 5.378 8.684 15.249 1.1964 0.6334 0.9097 64198TIP3 OH2 2656 8.670 6.843 8.200 0.3372 0.1681 -0.1185 64198TIP3 H1 2657 8.763 6.834 8.180 0.3318 -0.1000 -0.0209 64198TIP3 H2 2658 8.625 6.808 8.123 0.3050 1.8993 -0.9363 64199TIP3 OH2 2659 2.007 1.285 14.647 -0.3373 0.2703 1.0602 64199TIP3 H1 2660 2.001 1.321 14.558 -2.6100 0.3854 1.2040 64199TIP3 H2 2661 2.093 1.313 14.678 0.4481 0.3816 -1.0232 64200TIP3 OH2 2662 2.881 0.173 12.964 -0.0434 -0.2902 0.2690 64200TIP3 H1 2663 2.875 0.193 13.057 -0.7902 -0.5915 0.2894 64200TIP3 H2 2664 2.966 0.210 12.937 0.6880 -1.1472 1.2939 64201TIP3 OH2 2665 6.871 5.469 11.997 0.6503 -0.0967 -0.1034 64201TIP3 H1 2666 6.940 5.484 12.061 0.7625 -0.1397 -0.2138 64201TIP3 H2 2667 6.827 5.390 12.028 -0.0527 0.5510 0.5699 64202TIP3 OH2 2668 1.877 2.421 13.252 -0.1388 0.6300 -0.3894 64202TIP3 H1 2669 1.972 2.406 13.252 -0.2291 -0.2293 -2.2395 64202TIP3 H2 2670 1.839 2.342 13.290 -0.1167 1.4610 1.4920 64203TIP3 OH2 2671 4.227 0.233 12.879 -0.4714 0.3482 0.1395 64203TIP3 H1 2672 4.186 0.197 12.800 -1.5951 -0.3419 0.9998 64203TIP3 H2 2673 4.281 0.162 12.912 0.6972 0.9347 -0.4646 64204TIP3 OH2 2674 7.541 11.059 12.466 -0.2504 -0.0290 0.3082 64204TIP3 H1 2675 7.574 11.143 12.499 -0.9546 0.4773 -0.2298 64204TIP3 H2 2676 7.590 10.993 12.514 -0.8651 0.6686 1.9752 64205TIP3 OH2 2677 5.807 5.078 12.189 -0.3709 -0.1648 0.3283 64205TIP3 H1 2678 5.840 5.055 12.276 -1.1668 2.0547 1.3080 64205TIP3 H2 2679 5.872 5.043 12.129 0.4649 -1.3396 1.8303 64206TIP3 OH2 2680 8.347 8.266 10.183 0.1533 -0.5252 0.0708 64206TIP3 H1 2681 8.295 8.261 10.103 -0.9424 0.7564 0.6501 64206TIP3 H2 2682 8.287 8.238 10.252 0.5198 0.0604 0.6399 64207TIP3 OH2 2683 5.489 6.189 12.704 -0.1137 0.2855 0.6170 64207TIP3 H1 2684 5.459 6.219 12.790 -0.5481 0.0493 0.5531 64207TIP3 H2 2685 5.567 6.137 12.722 1.1921 2.1330 0.6583 64208TIP3 OH2 2686 9.457 11.326 12.357 -0.6503 0.8354 0.7283 64208TIP3 H1 2687 9.377 11.361 12.396 -0.2913 1.4088 0.9629 64208TIP3 H2 2688 9.497 11.401 12.313 0.4360 0.8854 1.7411 64209TIP3 OH2 2689 0.345 0.056 12.820 -0.6802 -0.6883 0.0840 64209TIP3 H1 2690 0.378 -0.033 12.834 -0.8723 -0.5892 1.2199 64209TIP3 H2 2691 0.424 0.111 12.820 -0.5098 -0.8911 -1.1283 64210TIP3 OH2 2692 7.384 7.190 16.033 0.1492 -0.2143 -0.7024 64210TIP3 H1 2693 7.337 7.108 16.020 -1.3778 0.4697 0.1657 64210TIP3 H2 2694 7.319 7.258 16.017 1.1176 0.8058 -0.4548 64211TIP3 OH2 2695 1.717 9.693 13.690 0.0093 -0.1543 0.1431 64211TIP3 H1 2696 1.663 9.630 13.642 0.6671 0.5965 -1.6690 64211TIP3 H2 2697 1.653 9.748 13.736 -0.5808 -1.8578 1.4344 64212TIP3 OH2 2698 7.167 10.716 12.892 0.0416 -0.4187 -0.1107 64212TIP3 H1 2699 7.167 10.620 12.881 -1.3139 -0.2675 -1.8511 64212TIP3 H2 2700 7.163 10.750 12.802 -1.2983 1.2363 0.5325 64213TIP3 OH2 2701 0.732 3.662 12.405 0.4835 0.0047 0.5154 64213TIP3 H1 2702 0.733 3.758 12.399 -1.0609 -0.0482 -1.5415 64213TIP3 H2 2703 0.815 3.640 12.447 1.0391 2.2177 0.7021 64214TIP3 OH2 2704 5.677 8.616 14.659 -0.8269 -0.2437 -0.6214 64214TIP3 H1 2705 5.768 8.591 14.646 -0.9258 -1.0523 0.1390 64214TIP3 H2 2706 5.679 8.678 14.732 -0.8681 -0.1110 -0.7313 64215TIP3 OH2 2707 8.974 1.453 9.365 -0.0613 0.1356 0.0769 64215TIP3 H1 2708 9.015 1.480 9.283 -1.9039 -0.2272 -1.0079 64215TIP3 H2 2709 9.016 1.370 9.387 -0.8122 -0.6913 -1.4941 64216TIP3 OH2 2710 6.590 5.461 14.612 0.1184 -0.2416 -0.3230 64216TIP3 H1 2711 6.681 5.448 14.640 -0.2004 -2.4212 -0.0942 64216TIP3 H2 2712 6.540 5.458 14.693 -0.1221 1.9750 -0.3386 64217TIP3 OH2 2713 7.123 7.268 15.914 0.0712 -0.7095 0.4675 64217TIP3 H1 2714 7.043 7.242 15.961 0.1507 0.6046 1.3618 64217TIP3 H2 2715 7.100 7.351 15.872 0.9101 -0.4278 0.5557 64218TIP3 OH2 2716 1.146 10.052 14.319 0.2580 0.4607 0.8533 64218TIP3 H1 2717 1.222 10.109 14.327 1.6045 -0.8812 -1.3542 64218TIP3 H2 2718 1.148 9.998 14.398 0.2070 1.9519 1.9180 64219TIP3 OH2 2719 8.213 8.027 7.196 -0.3023 0.2286 -0.2403 64219TIP3 H1 2720 8.205 8.051 7.104 -2.1311 -1.8129 -0.6896 64219TIP3 H2 2721 8.126 7.995 7.220 0.2858 0.2026 2.0524 64220TIP3 OH2 2722 2.813 5.489 12.993 0.2591 0.5226 -0.0035 64220TIP3 H1 2723 2.826 5.423 12.925 -1.8795 -0.3710 0.3685 64220TIP3 H2 2724 2.860 5.455 13.069 0.6476 0.3381 -0.3209 64221TIP3 OH2 2725 6.839 11.162 10.667 -0.1510 0.2846 0.4223 64221TIP3 H1 2726 6.761 11.199 10.707 -1.3256 -2.6829 1.0597 64221TIP3 H2 2727 6.819 11.160 10.573 0.0531 1.3819 0.3312 64222TIP3 OH2 2728 9.614 8.811 9.396 0.3121 -0.3433 0.1111 64222TIP3 H1 2729 9.678 8.854 9.340 0.8332 -1.6190 -0.3195 64222TIP3 H2 2730 9.574 8.881 9.448 1.9795 0.4874 0.3027 64223TIP3 OH2 2731 10.358 9.098 12.501 -0.8765 -0.3116 -0.3229 64223TIP3 H1 2732 10.335 9.188 12.520 0.3775 0.1525 -0.8834 64223TIP3 H2 2733 10.348 9.090 12.406 0.0359 -0.4451 -0.4170 64224TIP3 OH2 2734 10.788 8.833 11.026 0.0256 0.3876 0.0038 64224TIP3 H1 2735 10.833 8.812 10.944 0.9183 -2.1966 1.0530 64224TIP3 H2 2736 10.855 8.823 11.093 -0.6157 2.7260 1.0879 64225TIP3 OH2 2737 6.359 3.797 10.844 -0.4157 0.2790 0.1475 64225TIP3 H1 2738 6.397 3.876 10.881 -0.8705 -0.3087 1.9340 64225TIP3 H2 2739 6.398 3.726 10.893 -2.2622 -0.4417 0.6475 64226TIP3 OH2 2740 10.372 9.413 8.079 0.2624 -0.9164 0.0348 64226TIP3 H1 2741 10.435 9.342 8.064 1.3391 -0.3320 1.5012 64226TIP3 H2 2742 10.424 9.493 8.073 -0.5333 -0.3569 0.3655 64227TIP3 OH2 2743 10.831 7.775 14.526 0.7244 -0.3217 -0.0147 64227TIP3 H1 2744 10.894 7.715 14.566 0.8026 1.4315 2.7732 64227TIP3 H2 2745 10.885 7.843 14.486 0.6353 0.1878 0.7170 64228TIP3 OH2 2746 7.698 9.262 9.031 -0.0776 0.0856 0.0766 64228TIP3 H1 2747 7.734 9.277 9.118 3.3616 -0.9830 -0.9955 64228TIP3 H2 2748 7.620 9.317 9.027 0.2254 0.9568 3.4264 64229TIP3 OH2 2749 5.284 8.111 14.068 0.4185 0.2954 -0.5160 64229TIP3 H1 2750 5.283 8.178 14.136 -2.3998 1.1501 -1.2384 64229TIP3 H2 2751 5.337 8.148 13.997 1.0158 0.6190 0.0969 64230TIP3 OH2 2752 6.790 10.889 10.448 -0.1215 -0.4116 -0.5253 64230TIP3 H1 2753 6.774 10.968 10.396 3.2602 0.9754 0.2727 64230TIP3 H2 2754 6.723 10.892 10.517 0.4402 2.3444 0.0164 64231TIP3 OH2 2755 5.702 0.462 9.802 -0.0898 0.0530 0.1243 64231TIP3 H1 2756 5.681 0.537 9.747 1.3452 0.3927 0.0099 64231TIP3 H2 2757 5.667 0.386 9.755 -0.4175 0.5149 -0.3812 64232TIP3 OH2 2758 6.443 9.308 12.893 -0.1320 -0.3539 -0.2371 64232TIP3 H1 2759 6.446 9.252 12.970 -1.2376 -0.1096 0.0015 64232TIP3 H2 2760 6.525 9.291 12.848 0.0725 -1.2767 0.4493 64233TIP3 OH2 2761 9.534 4.281 14.417 0.1100 -0.0183 -0.0464 64233TIP3 H1 2762 9.551 4.357 14.361 0.7201 -1.7930 -2.4455 64233TIP3 H2 2763 9.444 4.257 14.397 -0.2828 0.3928 1.1642 64234TIP3 OH2 2764 1.403 1.731 13.487 0.3180 0.0410 1.3107 64234TIP3 H1 2765 1.383 1.823 13.472 -2.2100 -0.4681 1.0478 64234TIP3 H2 2766 1.410 1.693 13.399 -0.8614 -0.3989 1.3887 64235TIP3 OH2 2767 6.285 0.906 13.864 -0.1909 0.2436 -0.0039 64235TIP3 H1 2768 6.233 0.887 13.786 -1.7339 0.1886 1.0027 64235TIP3 H2 2769 6.256 0.993 13.891 1.6695 1.0728 -0.4978 64236TIP3 OH2 2770 9.010 3.319 9.355 -0.3521 -0.0878 -0.2080 64236TIP3 H1 2771 8.939 3.280 9.304 -0.5459 -1.0761 0.7769 64236TIP3 H2 2772 8.965 3.364 9.427 -0.0436 0.4357 -0.3452 64237TIP3 OH2 2773 3.003 9.511 7.337 -0.2367 0.0074 -0.0618 64237TIP3 H1 2774 3.076 9.458 7.306 -0.0484 0.1354 0.1572 64237TIP3 H2 2775 2.927 9.478 7.290 0.0050 0.0424 -0.4818 64238TIP3 OH2 2776 10.472 2.999 8.907 -0.3488 0.5413 0.2293 64238TIP3 H1 2777 10.387 3.043 8.912 0.2648 1.8017 -0.0980 64238TIP3 H2 2778 10.533 3.059 8.950 0.3697 -0.3878 0.5336 64239TIP3 OH2 2779 6.770 8.661 13.002 -0.1823 0.4222 0.3195 64239TIP3 H1 2780 6.804 8.597 12.940 3.3093 1.8647 0.5325 64239TIP3 H2 2781 6.736 8.732 12.947 0.5433 0.5670 0.0519 64240TIP3 OH2 2782 7.045 2.155 13.156 -0.1714 0.4556 -0.8053 64240TIP3 H1 2783 7.093 2.164 13.074 2.9135 3.2380 1.0565 64240TIP3 H2 2784 6.982 2.226 13.156 1.5319 2.0554 0.1293 64241TIP3 OH2 2785 8.784 9.396 13.682 0.0284 0.1689 -0.2077 64241TIP3 H1 2786 8.720 9.326 13.669 -0.2114 0.5461 -1.1342 64241TIP3 H2 2787 8.760 9.435 13.767 -1.1431 0.4709 -0.6593 64242TIP3 OH2 2788 2.848 7.916 8.401 -0.4915 -0.3829 0.1024 64242TIP3 H1 2789 2.831 8.010 8.402 0.4460 -0.2028 -0.0768 64242TIP3 H2 2790 2.764 7.877 8.379 -1.0414 0.3732 0.7919 64243TIP3 OH2 2791 10.063 3.136 13.944 -0.0220 0.1713 -0.6699 64243TIP3 H1 2792 10.117 3.062 13.916 0.3437 -0.3118 1.1863 64243TIP3 H2 2793 10.100 3.212 13.899 -0.3081 -0.7044 -2.4977 64244TIP3 OH2 2794 0.226 11.241 12.671 0.5815 0.2066 0.1086 64244TIP3 H1 2795 0.247 11.195 12.589 0.6602 1.2473 -0.4773 64244TIP3 H2 2796 0.224 11.334 12.646 1.1488 0.5863 1.4106 64245TIP3 OH2 2797 0.996 0.627 13.106 -0.1711 0.1116 0.5546 64245TIP3 H1 2798 0.999 0.630 13.202 -0.0752 2.3628 0.5251 64245TIP3 H2 2799 0.919 0.574 13.086 -0.6038 0.1988 1.8800 64246TIP3 OH2 2800 4.205 8.869 11.635 -0.1310 -0.0843 -0.4207 64246TIP3 H1 2801 4.127 8.918 11.662 0.3079 0.9258 -0.9144 64246TIP3 H2 2802 4.170 8.787 11.600 -0.8138 -0.6329 1.4419 64247TIP3 OH2 2803 7.516 7.918 12.427 0.6514 0.9290 -0.4850 64247TIP3 H1 2804 7.471 7.855 12.483 0.1756 1.4562 -0.2658 64247TIP3 H2 2805 7.458 7.930 12.352 1.1377 0.4667 -0.9390 64248TIP3 OH2 2806 4.917 0.139 14.047 -0.0186 0.2772 -0.0318 64248TIP3 H1 2807 4.956 0.125 14.134 -0.2923 -0.1033 0.0309 64248TIP3 H2 2808 4.823 0.136 14.063 -0.0668 -0.3036 -0.4274 64249TIP3 OH2 2809 8.263 0.897 12.667 -0.0341 0.3294 0.6938 64249TIP3 H1 2810 8.341 0.931 12.623 -0.4121 1.3723 0.7968 64249TIP3 H2 2811 8.293 0.816 12.708 1.5063 1.6012 2.2564 64250TIP3 OH2 2812 0.282 11.115 12.038 0.2415 0.2248 0.2301 64250TIP3 H1 2813 0.328 11.189 11.998 0.7447 0.4372 1.1770 64250TIP3 H2 2814 0.352 11.060 12.072 -0.0936 -1.0449 -1.0352 64251TIP3 OH2 2815 6.596 11.282 10.816 -0.3836 0.8581 0.2366 64251TIP3 H1 2816 6.532 11.273 10.887 1.4462 -1.0276 1.7612 64251TIP3 H2 2817 6.609 11.376 10.807 -2.7975 1.2698 0.3602 64252TIP3 OH2 2818 0.786 4.333 10.533 -0.1000 -0.3897 -0.4261 64252TIP3 H1 2819 0.788 4.315 10.439 -1.3221 1.1630 -0.7860 64252TIP3 H2 2820 0.737 4.415 10.541 -0.0164 -0.4870 1.5731 64253TIP3 OH2 2821 9.117 2.571 14.430 -0.6065 0.6343 -0.1622 64253TIP3 H1 2822 9.022 2.585 14.431 -0.6942 0.0839 -0.5407 64253TIP3 H2 2823 9.135 2.519 14.508 -0.4865 1.4981 0.4019 64254TIP3 OH2 2824 6.646 9.223 8.789 0.3049 0.5380 -0.5207 64254TIP3 H1 2825 6.629 9.243 8.697 2.3896 -0.0012 -1.0679 64254TIP3 H2 2826 6.603 9.139 8.804 -3.8516 2.5191 0.3257 64255TIP3 OH2 2827 9.545 4.628 12.346 0.3126 -0.1638 -0.2580 64255TIP3 H1 2828 9.550 4.533 12.353 0.5643 -0.0630 1.6453 64255TIP3 H2 2829 9.636 4.657 12.356 0.3491 0.2699 -1.6199 64256TIP3 OH2 2830 10.375 0.803 14.242 0.0256 0.0310 0.6832 64256TIP3 H1 2831 10.302 0.743 14.261 -0.4386 0.0809 -0.8192 64256TIP3 H2 2832 10.398 0.785 14.151 1.0113 0.9590 0.7299 64257TIP3 OH2 2833 8.612 1.264 13.213 0.3103 -0.6405 0.0343 64257TIP3 H1 2834 8.642 1.266 13.123 1.9341 -0.1039 0.5464 64257TIP3 H2 2835 8.605 1.356 13.239 1.2171 -0.7834 0.8564 64258TIP3 OH2 2836 3.473 0.137 10.301 -0.0476 0.0926 -0.2035 64258TIP3 H1 2837 3.396 0.182 10.268 -0.9583 0.1422 1.8570 64258TIP3 H2 2838 3.480 0.059 10.246 -2.0924 -0.3587 0.1089 64259TIP3 OH2 2839 8.813 9.470 9.385 -0.1904 -0.1525 0.1676 64259TIP3 H1 2840 8.838 9.380 9.406 0.5275 0.2335 1.0391 64259TIP3 H2 2841 8.873 9.524 9.436 -2.8844 0.8405 2.5573 64260TIP3 OH2 2842 0.017 0.212 9.532 -0.0413 -0.4445 0.5254 64260TIP3 H1 2843 -0.006 0.156 9.607 1.6817 -0.9309 0.7351 64260TIP3 H2 2844 0.109 0.236 9.547 0.3004 -0.4070 -1.3394 64261TIP3 OH2 2845 3.455 5.819 12.258 -0.0404 0.1539 0.1211 64261TIP3 H1 2846 3.506 5.744 12.228 -0.0563 0.1365 0.1371 64261TIP3 H2 2847 3.385 5.781 12.312 0.6442 0.2641 1.1067 64262TIP3 OH2 2848 8.347 1.090 10.568 -0.5348 -0.2480 0.2071 64262TIP3 H1 2849 8.426 1.136 10.538 -0.4077 -0.6099 -0.0224 64262TIP3 H2 2850 8.340 1.112 10.660 1.8024 -2.9271 1.1872 64263TIP3 OH2 2851 1.154 7.452 8.720 0.0129 0.1584 -0.3890 64263TIP3 H1 2852 1.089 7.464 8.790 1.1019 1.7175 0.4180 64263TIP3 H2 2853 1.111 7.393 8.657 -1.5942 -0.0403 0.8225 64264TIP3 OH2 2854 8.058 0.052 11.288 0.0272 0.4772 -0.3744 64264TIP3 H1 2855 8.131 -0.007 11.309 -0.5567 -0.3300 -0.5451 64264TIP3 H2 2856 8.036 0.093 11.372 -0.1474 -0.2461 -0.0502 64265TIP3 OH2 2857 5.600 4.861 9.304 0.1481 0.0387 -0.0019 64265TIP3 H1 2858 5.638 4.834 9.388 -1.8735 -1.0565 0.6242 64265TIP3 H2 2859 5.660 4.825 9.238 2.2899 1.7188 0.9073 64266TIP3 OH2 2860 2.490 5.456 12.489 0.4100 0.3635 -0.1947 64266TIP3 H1 2861 2.507 5.455 12.584 1.7342 0.0633 -0.4173 64266TIP3 H2 2862 2.437 5.377 12.474 0.0079 0.5274 0.3256 64267TIP3 OH2 2863 6.147 0.159 10.864 -0.0575 -0.1256 0.2749 64267TIP3 H1 2864 6.224 0.193 10.817 -0.0825 1.0717 1.0487 64267TIP3 H2 2865 6.147 0.065 10.846 0.1070 0.2324 -1.8717 64268TIP3 OH2 2866 8.511 0.878 10.942 0.2836 -0.2587 -0.7489 64268TIP3 H1 2867 8.503 0.915 11.029 -0.6141 -1.6133 -0.2238 64268TIP3 H2 2868 8.433 0.824 10.931 0.4181 -0.1683 -2.3625 64269TIP3 OH2 2869 7.282 3.101 14.204 0.1256 -0.4155 -0.0065 64269TIP3 H1 2870 7.336 3.107 14.125 -0.9445 1.8095 -0.6577 64269TIP3 H2 2871 7.208 3.046 14.178 -0.5923 0.8998 -0.8213 64270TIP3 OH2 2872 2.039 2.065 11.682 -0.1776 -0.4197 0.3576 64270TIP3 H1 2873 2.092 2.095 11.756 1.2188 -1.0837 -0.3365 64270TIP3 H2 2874 2.007 1.979 11.709 -0.9367 -0.0138 0.7818 64271TIP3 OH2 2875 9.932 4.064 7.378 -0.6514 -0.4054 0.3925 64271TIP3 H1 2876 10.012 4.113 7.396 0.2853 0.0012 -3.8853 64271TIP3 H2 2877 9.959 3.972 7.384 0.6607 -0.2956 -2.2075 64272TIP3 OH2 2878 7.664 7.918 13.435 0.1159 -0.2241 -0.2300 64272TIP3 H1 2879 7.691 8.009 13.440 1.8939 -0.6795 -0.9251 64272TIP3 H2 2880 7.601 7.916 13.363 -3.8246 1.2530 2.8094 64273TIP3 OH2 2881 10.471 0.780 12.601 -0.1994 -0.1217 0.0709 64273TIP3 H1 2882 10.480 0.872 12.575 -0.0658 -0.4754 -1.2276 64273TIP3 H2 2883 10.386 0.775 12.644 -0.7715 0.3777 -0.9675 64274TIP3 OH2 2884 1.245 9.362 14.314 -0.5900 -0.1087 -0.0181 64274TIP3 H1 2885 1.299 9.312 14.375 -0.6291 0.0435 0.1452 64274TIP3 H2 2886 1.192 9.297 14.269 -0.0383 -0.2943 -0.4178 64275TIP3 OH2 2887 6.381 4.442 14.767 -0.0237 -0.4584 -0.1382 64275TIP3 H1 2888 6.453 4.383 14.746 -1.2270 -2.1177 0.1852 64275TIP3 H2 2889 6.384 4.450 14.863 0.0815 -0.0693 -0.1736 64276TIP3 OH2 2890 5.947 10.423 12.983 0.4640 0.3353 -0.5198 64276TIP3 H1 2891 5.928 10.475 13.061 -1.7328 0.6010 -1.1799 64276TIP3 H2 2892 6.037 10.447 12.960 1.5051 -0.3716 2.3473 64277TIP3 OH2 2893 9.285 5.852 12.103 -0.0223 0.1308 -0.1419 64277TIP3 H1 2894 9.351 5.891 12.045 0.9110 -1.9654 -0.6140 64277TIP3 H2 2895 9.320 5.765 12.123 -1.6565 -0.2311 1.3562 64278TIP3 OH2 2896 8.330 8.831 8.865 0.0048 -0.2388 -0.0955 64278TIP3 H1 2897 8.281 8.817 8.946 -2.1435 -0.5833 -1.3876 64278TIP3 H2 2898 8.284 8.902 8.821 1.2807 0.1052 -0.9277 64279TIP3 OH2 2899 3.209 3.892 14.596 -0.1689 -0.4007 -0.1502 64279TIP3 H1 2900 3.126 3.940 14.593 0.1449 0.1266 -0.3912 64279TIP3 H2 2901 3.198 3.822 14.531 0.0001 0.3728 -1.0346 64280TIP3 OH2 2902 7.015 5.231 13.334 0.1282 -0.2271 -0.3640 64280TIP3 H1 2903 6.989 5.286 13.260 0.0495 -0.6879 -0.6832 64280TIP3 H2 2904 7.071 5.164 13.294 1.9308 0.8129 0.3102 64281TIP3 OH2 2905 10.309 7.514 13.819 -0.3106 -0.0959 0.1957 64281TIP3 H1 2906 10.357 7.548 13.743 0.5365 -3.1800 -0.8038 64281TIP3 H2 2907 10.244 7.581 13.838 1.2430 2.0458 -1.4857 64282TIP3 OH2 2908 4.348 11.396 11.234 -0.1009 -0.3456 0.4831 64282TIP3 H1 2909 4.329 11.359 11.320 -1.9216 0.6523 0.5569 64282TIP3 H2 2910 4.390 11.480 11.254 0.7012 -0.7007 0.3511 64283TIP3 OH2 2911 10.000 0.206 15.074 -0.2633 -0.2210 -0.7165 64283TIP3 H1 2912 10.091 0.234 15.071 0.2867 -1.7767 0.3003 64283TIP3 H2 2913 9.971 0.226 15.163 -0.4413 -1.0602 -0.5737 64284TIP3 OH2 2914 4.785 1.730 9.769 -0.4263 -0.1918 0.3492 64284TIP3 H1 2915 4.697 1.770 9.773 0.1431 1.3098 -1.0960 64284TIP3 H2 2916 4.845 1.804 9.778 0.6951 -0.9662 -0.5756 64285TIP3 OH2 2917 7.957 10.559 11.166 -0.0110 0.4094 0.6628 64285TIP3 H1 2918 7.986 10.603 11.246 2.3634 0.2935 -0.0574 64285TIP3 H2 2919 7.982 10.468 11.178 1.1159 0.5388 -0.5064 64286TIP3 OH2 2920 0.809 10.240 8.721 0.7175 0.1164 0.2877 64286TIP3 H1 2921 0.799 10.167 8.660 0.2301 -0.4387 1.0009 64286TIP3 H2 2922 0.903 10.258 8.723 0.6954 0.4269 -0.9315 64287TIP3 OH2 2923 11.217 5.662 10.990 0.6597 -0.0351 -0.4088 64287TIP3 H1 2924 11.252 5.602 10.925 0.9388 0.3000 -0.5724 64287TIP3 H2 2925 11.290 5.719 11.013 0.0390 1.2526 -1.4210 64288TIP3 OH2 2926 2.205 1.811 14.473 -0.2102 -0.3525 0.0046 64288TIP3 H1 2927 2.145 1.841 14.404 0.7413 0.1271 -0.6331 64288TIP3 H2 2928 2.198 1.715 14.471 -1.8646 -0.2750 0.7759 64289TIP3 OH2 2929 0.116 10.625 13.670 0.3762 0.4106 0.4898 64289TIP3 H1 2930 0.021 10.630 13.673 0.1415 -0.6086 -2.4618 64289TIP3 H2 2931 0.143 10.707 13.628 1.0506 1.6739 3.2012 64290TIP3 OH2 2932 9.501 11.395 15.039 -0.4445 -0.0308 0.2436 64290TIP3 H1 2933 9.437 11.356 14.979 -1.2959 -0.8064 1.6020 64290TIP3 H2 2934 9.534 11.321 15.090 2.4528 0.1480 -1.1652 64291TIP3 OH2 2935 2.098 7.832 11.934 0.1020 0.2677 0.7052 64291TIP3 H1 2936 2.078 7.922 11.907 -1.7359 -0.4162 -0.3922 64291TIP3 H2 2937 2.013 7.792 11.949 0.8816 -1.3274 1.0918 64292TIP3 OH2 2938 9.996 4.087 10.312 -0.1734 0.3142 0.4069 64292TIP3 H1 2939 9.934 4.062 10.243 -0.8832 1.8322 0.4390 64292TIP3 H2 2940 9.957 4.053 10.393 -0.5430 0.5315 0.3232 64293TIP3 OH2 2941 8.112 8.749 12.859 -0.4451 0.4502 0.0826 64293TIP3 H1 2942 8.086 8.777 12.947 0.2338 1.9543 -0.1608 64293TIP3 H2 2943 8.194 8.701 12.872 -0.4697 0.4671 0.2978 64294TIP3 OH2 2944 6.642 11.087 8.397 0.1856 0.1533 -0.8789 64294TIP3 H1 2945 6.635 11.113 8.489 -0.6181 -1.9002 -0.2980 64294TIP3 H2 2946 6.583 11.147 8.351 0.4486 1.0842 -0.0396 64295TIP3 OH2 2947 5.417 0.685 11.944 0.2854 -0.0280 0.0575 64295TIP3 H1 2948 5.327 0.654 11.948 -0.1809 1.3083 0.8679 64295TIP3 H2 2949 5.471 0.609 11.967 -0.7491 -0.4368 1.2320 64296TIP3 OH2 2950 8.666 0.792 10.624 -0.2936 -0.0128 0.0876 64296TIP3 H1 2951 8.709 0.708 10.639 -0.8423 -0.1155 1.1677 64296TIP3 H2 2952 8.709 0.827 10.546 0.0177 -1.2423 -0.3222 64297TIP3 OH2 2953 9.899 7.882 11.844 -0.1706 0.2061 0.4768 64297TIP3 H1 2954 9.971 7.820 11.833 -0.1267 0.2716 0.3961 64297TIP3 H2 2955 9.851 7.876 11.761 -0.8138 -0.5495 0.8785 64298TIP3 OH2 2956 9.765 9.502 9.953 0.3802 -0.2439 0.3625 64298TIP3 H1 2957 9.708 9.461 10.018 -2.5477 -0.7454 -2.2935 64298TIP3 H2 2958 9.765 9.595 9.978 0.6581 -0.6363 1.9531 64299TIP3 OH2 2959 8.177 5.873 9.170 0.0631 0.1173 -0.6415 64299TIP3 H1 2960 8.135 5.831 9.244 0.9462 -0.2900 -0.3546 64299TIP3 H2 2961 8.111 5.873 9.101 -0.4307 -0.4084 -0.1715 64300TIP3 OH2 2962 3.593 7.184 13.703 -0.4228 0.3140 -0.1451 64300TIP3 H1 2963 3.577 7.233 13.622 -0.6435 1.3618 0.5063 64300TIP3 H2 2964 3.625 7.250 13.764 -1.6418 -0.1682 1.0600 64301TIP3 OH2 2965 11.158 1.115 10.723 0.0175 -0.4358 -0.1650 64301TIP3 H1 2966 11.193 1.101 10.811 2.1376 0.3102 -0.8443 64301TIP3 H2 2967 11.203 1.193 10.692 -1.9482 0.3046 -1.3055 64302TIP3 OH2 2968 10.462 8.724 10.722 -0.0135 0.3397 0.1232 64302TIP3 H1 2969 10.501 8.750 10.638 0.6598 0.7502 0.5500 64302TIP3 H2 2970 10.379 8.771 10.726 -0.1417 0.1620 -0.4003 64303TIP3 OH2 2971 3.341 0.542 12.152 -0.2915 0.9012 -0.1383 64303TIP3 H1 2972 3.286 0.513 12.225 0.8109 0.2838 0.4677 64303TIP3 H2 2973 3.308 0.493 12.077 -0.7554 0.7508 0.1578 64304TIP3 OH2 2974 9.083 3.640 12.029 -0.2903 0.9485 -0.0781 64304TIP3 H1 2975 9.146 3.711 12.018 -1.7264 2.0836 -1.3762 64304TIP3 H2 2976 9.119 3.587 12.100 2.4721 1.1167 -1.2293 64305TIP3 OH2 2977 5.535 10.331 13.017 -0.4205 0.3845 0.1847 64305TIP3 H1 2978 5.600 10.327 12.947 -0.0550 0.7917 0.4971 64305TIP3 H2 2979 5.463 10.276 12.986 -1.0149 1.9028 -1.2579 64306TIP3 OH2 2980 8.108 9.701 12.594 0.1852 -0.0006 -0.0669 64306TIP3 H1 2981 8.077 9.612 12.611 0.6453 -0.2257 -0.3953 64306TIP3 H2 2982 8.120 9.704 12.499 -1.5806 0.9811 -0.3015 64307TIP3 OH2 2983 10.688 4.436 12.221 -0.2970 0.3428 -0.6960 64307TIP3 H1 2984 10.615 4.394 12.175 -0.7504 0.1330 0.1975 64307TIP3 H2 2985 10.731 4.490 12.154 -1.8988 1.2965 -0.9993 64308TIP3 OH2 2986 3.218 8.855 8.436 0.4490 -0.7086 -0.4449 64308TIP3 H1 2987 3.281 8.811 8.493 0.4245 3.1764 3.0765 64308TIP3 H2 2988 3.270 8.913 8.382 0.1960 1.1025 1.1273 64309TIP3 OH2 2989 2.564 1.637 11.979 0.1487 -0.1745 -0.0380 64309TIP3 H1 2990 2.491 1.689 12.013 -0.4238 -0.6406 -0.5235 64309TIP3 H2 2991 2.633 1.701 11.961 -0.4562 0.3905 -0.4096 64310TIP3 OH2 2992 6.599 4.792 13.424 0.4582 -0.1833 0.0839 64310TIP3 H1 2993 6.525 4.758 13.373 0.3330 -1.1562 0.8787 64310TIP3 H2 2994 6.674 4.741 13.394 0.9120 1.0730 -1.0044 64311TIP3 OH2 2995 11.303 7.693 13.398 -0.2924 0.0227 0.5152 64311TIP3 H1 2996 11.367 7.743 13.347 1.9534 -2.1725 1.0068 64311TIP3 H2 2997 11.298 7.739 13.482 1.9519 -0.6561 1.0674 64312TIP3 OH2 2998 8.636 0.782 9.270 0.5524 -0.7167 -0.3439 64312TIP3 H1 2999 8.658 0.784 9.363 -2.3740 -1.0054 0.4587 64312TIP3 H2 3000 8.661 0.694 9.242 2.3591 -0.3125 -0.1584 64313TIP3 OH2 3001 7.961 9.684 12.981 -0.3315 0.4787 0.6347 64313TIP3 H1 3002 8.034 9.732 13.020 2.1087 0.6747 -3.6325 64313TIP3 H2 3003 7.995 9.595 12.971 -0.8768 0.4250 -0.8615 64314TIP3 OH2 3004 8.767 11.531 8.937 -0.0369 0.4333 0.0731 64314TIP3 H1 3005 8.858 11.540 8.965 -0.0109 0.9519 -0.1576 64314TIP3 H2 3006 8.738 11.621 8.922 -0.3044 0.2114 -0.7624 64315TIP3 OH2 3007 6.265 7.319 12.268 -0.0089 -0.3280 -0.0028 64315TIP3 H1 3008 6.183 7.353 12.305 -0.0055 -0.7520 0.3914 64315TIP3 H2 3009 6.326 7.315 12.342 0.8976 1.5523 -0.5877 64316TIP3 OH2 3010 1.689 2.582 13.987 -0.8020 -0.1837 -0.8905 64316TIP3 H1 3011 1.679 2.496 13.947 0.7213 -0.3939 -0.8779 64316TIP3 H2 3012 1.764 2.621 13.942 -0.6274 0.5898 0.0281 64317TIP3 OH2 3013 11.597 8.459 11.223 -0.1928 0.7549 0.2395 64317TIP3 H1 3014 11.577 8.472 11.316 1.2432 2.8352 0.3355 64317TIP3 H2 3015 11.556 8.534 11.179 1.3394 1.2530 -0.4185 64318TIP3 OH2 3016 2.252 9.153 10.729 -0.8383 -0.1540 -0.2806 64318TIP3 H1 3017 2.332 9.170 10.678 -0.0594 0.1498 1.0114 64318TIP3 H2 3018 2.223 9.067 10.700 0.5314 -0.7158 -0.0328 64319TIP3 OH2 3019 8.510 1.754 14.754 -0.8815 0.2912 0.6975 64319TIP3 H1 3020 8.499 1.764 14.659 -0.8335 0.9865 0.7535 64319TIP3 H2 3021 8.531 1.843 14.784 -0.6305 0.0234 1.3236 64320TIP3 OH2 3022 1.689 10.826 11.158 -0.7333 0.0520 0.6770 64320TIP3 H1 3023 1.762 10.768 11.179 -0.6170 -0.4633 -0.9543 64320TIP3 H2 3024 1.615 10.790 11.207 -0.2469 -0.3791 1.1077 64321TIP3 OH2 3025 2.368 8.654 9.931 -0.4859 -0.1621 -0.1354 64321TIP3 H1 3026 2.385 8.624 9.842 -0.3331 1.6002 -0.7389 64321TIP3 H2 3027 2.439 8.616 9.983 -0.2877 -0.7959 -0.8490 64322TIP3 OH2 3028 0.370 0.367 11.565 0.1659 -0.2463 -0.1490 64322TIP3 H1 3029 0.333 0.374 11.478 -0.0160 0.5945 -0.0180 64322TIP3 H2 3030 0.440 0.433 11.567 1.3272 -1.4266 -0.2162 64323TIP3 OH2 3031 1.585 11.312 8.543 0.0510 0.1186 0.2958 64323TIP3 H1 3032 1.545 11.265 8.617 -1.7874 -0.6538 -1.0989 64323TIP3 H2 3033 1.565 11.404 8.560 -1.4882 -0.1648 0.1509 64324TIP3 OH2 3034 1.093 4.954 11.819 -0.0685 -0.2945 0.2188 64324TIP3 H1 3035 1.186 4.930 11.809 -0.5768 -2.1492 -0.5205 64324TIP3 H2 3036 1.092 5.049 11.808 1.6661 -0.3137 -0.4858 64325TIP3 OH2 3037 6.743 9.348 15.356 -0.2153 0.4181 -0.3290 64325TIP3 H1 3038 6.837 9.367 15.363 0.0814 -0.3246 -1.8381 64325TIP3 H2 3039 6.720 9.312 15.441 0.7882 0.9349 0.1841 64326TIP3 OH2 3040 2.541 11.032 14.704 0.5510 -0.3009 -0.0522 64326TIP3 H1 3041 2.624 11.048 14.750 0.4606 1.5263 -0.4278 64326TIP3 H2 3042 2.565 10.979 14.628 1.2598 -0.4394 0.2640 64327TIP3 OH2 3043 0.144 4.780 11.886 -0.4749 0.3127 -0.5107 64327TIP3 H1 3044 0.188 4.807 11.967 -0.2655 -1.7093 0.0905 64327TIP3 H2 3045 0.214 4.740 11.834 -1.0989 -0.7364 -0.5690 64328TIP3 OH2 3046 9.800 0.987 11.236 0.6587 0.0920 0.0636 64328TIP3 H1 3047 9.842 0.939 11.165 2.0953 -0.0443 0.9704 64328TIP3 H2 3048 9.849 1.069 11.241 -0.6548 0.9240 -0.3260 64329TIP3 OH2 3049 9.717 7.819 8.267 -0.2987 -0.2693 -0.5423 64329TIP3 H1 3050 9.635 7.786 8.302 -0.9011 0.8756 -0.8230 64329TIP3 H2 3051 9.692 7.867 8.188 0.7874 -0.9460 -1.3280 64330TIP3 OH2 3052 10.416 9.999 8.781 0.4483 0.2438 0.0983 64330TIP3 H1 3053 10.455 10.080 8.815 -1.8350 0.3757 2.7634 64330TIP3 H2 3054 10.347 10.029 8.722 0.4920 0.1835 0.0162 64331TIP3 OH2 3055 2.621 5.170 9.172 0.2123 -0.0618 0.1440 64331TIP3 H1 3056 2.599 5.260 9.197 -0.6633 -0.0630 -0.5388 64331TIP3 H2 3057 2.578 5.159 9.087 -2.6151 -2.2094 1.6950 64332TIP3 OH2 3058 8.092 10.986 11.626 -0.4362 -0.1668 -0.7278 64332TIP3 H1 3059 8.074 11.071 11.585 -1.0923 -1.8436 -4.3115 64332TIP3 H2 3060 8.011 10.936 11.615 0.3835 -1.7259 0.0086 64333TIP3 OH2 3061 3.724 0.154 13.144 -0.1465 -0.8607 -0.5414 64333TIP3 H1 3062 3.685 0.234 13.110 -1.3686 -1.4862 -0.6560 64333TIP3 H2 3063 3.780 0.123 13.072 -0.0868 -0.4077 -0.6963 64334TIP3 OH2 3064 0.109 4.106 9.273 0.4431 -0.1822 0.1843 64334TIP3 H1 3065 0.023 4.075 9.244 1.1139 -0.4858 -1.6431 64334TIP3 H2 3066 0.167 4.032 9.256 1.0106 -0.1620 1.8665 64335TIP3 OH2 3067 4.127 6.462 14.667 -0.1660 -0.1639 -0.5160 64335TIP3 H1 3068 4.089 6.466 14.580 -0.3348 -0.1124 -0.4412 64335TIP3 H2 3069 4.079 6.392 14.712 0.6666 -0.9450 -0.8165 64336TIP3 OH2 3070 8.688 2.997 9.331 0.4792 -0.2473 -0.2251 64336TIP3 H1 3071 8.695 2.905 9.306 -0.7054 -0.2088 -0.8023 64336TIP3 H2 3072 8.725 3.002 9.418 -1.1756 -1.6692 0.6286 64337TIP3 OH2 3073 8.489 9.370 11.259 -0.3008 0.0335 -0.2546 64337TIP3 H1 3074 8.512 9.460 11.237 3.1954 -0.4754 0.7502 64337TIP3 H2 3075 8.492 9.324 11.176 3.4110 -0.0962 -0.1785 64338TIP3 OH2 3076 6.817 8.544 9.063 -0.5908 -0.0300 -0.2525 64338TIP3 H1 3077 6.739 8.591 9.033 -1.1013 2.3755 4.0747 64338TIP3 H2 3078 6.784 8.461 9.096 -1.1893 0.4929 0.5027 64339TIP3 OH2 3079 11.255 2.429 12.687 0.2037 -0.4632 -0.1849 64339TIP3 H1 3080 11.269 2.348 12.735 -1.9727 -1.5096 -1.2015 64339TIP3 H2 3081 11.322 2.489 12.721 0.3880 -1.9299 2.2597 64340TIP3 OH2 3082 0.209 3.337 11.275 -0.4269 0.4396 -0.3898 64340TIP3 H1 3083 0.179 3.425 11.254 -0.4774 0.4496 -0.2810 64340TIP3 H2 3084 0.248 3.304 11.194 -1.0782 0.2867 -0.6476 64341TIP3 OH2 3085 9.054 7.927 12.787 0.0174 0.6591 0.5827 64341TIP3 H1 3086 9.041 8.022 12.793 -2.0146 0.3167 3.2176 64341TIP3 H2 3087 9.149 7.916 12.784 0.2852 2.7622 -0.3113 64342TIP3 OH2 3088 7.049 8.012 15.084 -0.0827 1.1438 0.3494 64342TIP3 H1 3089 6.992 8.000 15.008 -2.7604 -1.7515 2.5571 64342TIP3 H2 3090 7.126 7.959 15.065 -1.6649 -1.3347 0.4014 64343TIP3 OH2 3091 5.869 1.969 12.941 -0.0273 0.1813 -0.1236 64343TIP3 H1 3092 5.905 2.036 12.882 -0.6295 -0.2944 -1.0526 64343TIP3 H2 3093 5.849 2.016 13.021 1.4095 0.7257 -0.0523 64344TIP3 OH2 3094 2.513 3.127 10.086 0.6434 0.6552 -0.4852 64344TIP3 H1 3095 2.518 3.059 10.153 0.2790 1.9805 0.9717 64344TIP3 H2 3096 2.420 3.150 10.082 0.6790 0.6686 -1.3706 64345TIP3 OH2 3097 2.837 6.947 13.563 0.0144 -0.0991 0.0182 64345TIP3 H1 3098 2.852 7.003 13.487 -0.0139 1.7105 1.2727 64345TIP3 H2 3099 2.875 6.996 13.636 -1.4850 -0.9559 1.4353 64346TIP3 OH2 3100 3.563 11.451 11.208 -0.0908 -0.6068 -0.0125 64346TIP3 H1 3101 3.585 11.366 11.246 -2.7432 -1.5954 -0.4419 64346TIP3 H2 3102 3.605 11.451 11.122 -1.9438 -2.5982 -1.0230 64347TIP3 OH2 3103 9.865 11.548 11.832 0.0857 0.0860 -0.2484 64347TIP3 H1 3104 9.952 11.572 11.801 0.0527 1.7433 0.8316 64347TIP3 H2 3105 9.833 11.486 11.766 1.6308 0.2847 -1.2456 64348TIP3 OH2 3106 2.206 8.230 9.715 -0.5614 0.2357 0.6842 64348TIP3 H1 3107 2.285 8.211 9.664 0.3678 1.9926 1.3918 64348TIP3 H2 3108 2.135 8.190 9.665 0.4840 0.6542 -1.2293 64349TIP3 OH2 3109 9.545 3.017 10.598 0.2404 0.5856 0.0380 64349TIP3 H1 3110 9.619 3.063 10.638 0.5723 0.4559 -0.4112 64349TIP3 H2 3111 9.514 2.957 10.666 0.0228 1.2185 0.5102 64350TIP3 OH2 3112 1.855 6.664 12.919 0.2771 -0.1558 0.7254 64350TIP3 H1 3113 1.852 6.642 12.826 -2.7457 -0.1322 0.7110 64350TIP3 H2 3114 1.884 6.755 12.921 1.9175 -0.6191 -0.0244 64351TIP3 OH2 3115 9.511 0.541 14.276 0.3818 0.1001 -0.2560 64351TIP3 H1 3116 9.500 0.522 14.183 1.2376 0.8934 -0.5341 64351TIP3 H2 3117 9.456 0.617 14.293 0.2624 -0.0152 -0.1295 64352TIP3 OH2 3118 5.321 1.516 13.513 -0.1670 -0.0205 1.1089 64352TIP3 H1 3119 5.270 1.475 13.583 -1.3550 1.0569 0.9131 64352TIP3 H2 3120 5.399 1.461 13.505 0.8005 0.6597 4.3268 64353TIP3 OH2 3121 3.800 5.967 13.598 -0.2804 -0.5689 -0.0446 64353TIP3 H1 3122 3.831 6.051 13.564 -0.8478 0.1450 1.1298 64353TIP3 H2 3123 3.858 5.948 13.671 -1.2217 -0.3204 0.7849 64354TIP3 OH2 3124 0.509 7.226 9.783 0.1508 0.2868 -0.0021 64354TIP3 H1 3125 0.492 7.135 9.809 -2.3309 1.1085 1.5903 64354TIP3 H2 3126 0.603 7.238 9.798 0.9842 -2.5406 -2.1955 64355TIP3 OH2 3127 0.662 10.248 10.613 -0.1263 0.1198 0.1595 64355TIP3 H1 3128 0.659 10.162 10.571 -0.2793 -0.5876 1.5655 64355TIP3 H2 3129 0.607 10.238 10.691 -0.7957 1.7356 -0.0766 64356TIP3 OH2 3130 11.082 10.194 13.429 0.1089 0.1741 -0.0702 64356TIP3 H1 3131 11.083 10.212 13.523 -2.4455 -0.7376 0.1959 64356TIP3 H2 3132 11.160 10.239 13.395 3.2981 -2.5163 2.9601 64357TIP3 OH2 3133 8.936 2.319 11.692 0.6084 -0.3300 0.0657 64357TIP3 H1 3134 8.875 2.299 11.621 0.0830 0.0600 0.4021 64357TIP3 H2 3135 8.927 2.413 11.707 0.1517 -0.5325 1.1514 64358TIP3 OH2 3136 9.722 2.439 10.706 0.2139 0.1057 0.1005 64358TIP3 H1 3137 9.678 2.355 10.692 -0.5454 0.6288 -0.7286 64358TIP3 H2 3138 9.804 2.416 10.750 -0.8716 -0.8843 1.6899 64359TIP3 OH2 3139 7.126 11.197 12.944 0.5206 0.1470 0.6707 64359TIP3 H1 3140 7.036 11.230 12.945 1.0572 1.6846 1.4556 64359TIP3 H2 3141 7.133 11.145 13.024 0.3928 0.2190 0.7286 64360TIP3 OH2 3142 1.828 3.617 8.776 -0.6997 -0.5634 0.3815 64360TIP3 H1 3143 1.825 3.668 8.857 -2.0877 0.1118 -0.0463 64360TIP3 H2 3144 1.742 3.573 8.772 -0.4649 -0.9775 -0.4762 64361TIP3 OH2 3145 2.730 0.883 8.985 0.0047 -0.0846 -0.7812 64361TIP3 H1 3146 2.697 0.970 8.964 -0.0219 0.0055 -0.3660 64361TIP3 H2 3147 2.804 0.898 9.044 -1.2890 -0.4021 1.0042 64362TIP3 OH2 3148 4.475 9.676 14.859 0.3009 0.4830 0.3920 64362TIP3 H1 3149 4.425 9.748 14.899 -2.8182 0.0015 -2.2420 64362TIP3 H2 3150 4.449 9.598 14.908 -1.0627 0.3538 -0.4760 64363TIP3 OH2 3151 10.794 6.994 8.800 0.7171 -0.2588 -0.0045 64363TIP3 H1 3152 10.816 7.071 8.853 3.3519 -0.8769 -0.0331 64363TIP3 H2 3153 10.701 6.980 8.815 0.4035 2.2498 0.8929 64364TIP3 OH2 3154 10.027 9.285 12.636 -0.0237 0.1305 0.1704 64364TIP3 H1 3155 10.114 9.320 12.614 -0.8481 2.4431 0.4156 64364TIP3 H2 3156 10.013 9.217 12.569 1.6052 0.2797 -0.3925 64365TIP3 OH2 3157 3.109 9.552 14.484 -0.3253 0.4333 -0.1110 64365TIP3 H1 3158 3.112 9.524 14.576 3.3360 1.9303 0.3962 64365TIP3 H2 3159 3.099 9.647 14.488 -1.0023 0.4225 -1.3131 64366TIP3 OH2 3160 2.195 3.478 7.900 -1.0327 0.5114 -0.1881 64366TIP3 H1 3161 2.147 3.475 7.817 1.0751 -0.4535 -1.4928 64366TIP3 H2 3162 2.236 3.391 7.906 0.8471 1.3950 0.5593 64367TIP3 OH2 3163 9.213 10.641 13.397 0.8760 0.0984 -0.2857 64367TIP3 H1 3164 9.262 10.714 13.435 1.6575 0.3093 -1.6293 64367TIP3 H2 3165 9.219 10.655 13.302 0.6471 -1.4593 -0.5585 64368TIP3 OH2 3166 10.683 4.737 11.009 0.0784 0.1995 0.0124 64368TIP3 H1 3167 10.699 4.662 11.066 -1.6961 -0.4886 -0.3378 64368TIP3 H2 3168 10.738 4.807 11.046 2.1229 -1.3451 0.0738 64369TIP3 OH2 3169 9.634 3.878 13.316 -0.2332 0.0533 0.1952 64369TIP3 H1 3170 9.627 3.808 13.381 0.7316 -0.0705 0.1809 64369TIP3 H2 3171 9.550 3.923 13.321 -0.2780 -0.1161 1.3401 64370TIP3 OH2 3172 0.218 0.202 10.976 -0.1763 -0.1702 0.2274 64370TIP3 H1 3173 0.240 0.167 11.063 1.7575 -1.4046 -0.6838 64370TIP3 H2 3174 0.291 0.261 10.955 -0.6979 0.2289 -0.4970 64371TIP3 OH2 3175 10.016 4.663 11.376 0.1268 -0.1964 -0.0125 64371TIP3 H1 3176 10.111 4.658 11.381 0.0998 0.2881 1.5125 64371TIP3 H2 3177 9.997 4.753 11.352 0.0572 -0.2235 -0.0586 64372TIP3 OH2 3178 7.500 8.527 8.450 -0.1385 -0.0421 0.1605 64372TIP3 H1 3179 7.469 8.615 8.429 0.2815 0.1427 0.3091 64372TIP3 H2 3180 7.420 8.477 8.469 -0.4584 0.0227 -0.9797 64373TIP3 OH2 3181 11.384 7.944 12.350 0.3368 -0.7962 -0.3827 64373TIP3 H1 3182 11.364 7.993 12.270 0.9733 0.5295 0.2351 64373TIP3 H2 3183 11.479 7.944 12.355 0.3159 0.6196 1.2023 64374TIP3 OH2 3184 0.946 11.157 8.674 0.2428 -0.3071 0.3658 64374TIP3 H1 3185 0.978 11.235 8.630 0.3667 -0.4029 0.2855 64374TIP3 H2 3186 0.870 11.130 8.624 1.3830 -1.4159 -0.8421 64375TIP3 OH2 3187 5.692 -0.002 13.955 0.5644 0.6380 0.0759 64375TIP3 H1 3188 5.713 0.012 14.048 -0.1773 0.4947 0.2711 64375TIP3 H2 3189 5.669 0.086 13.923 0.6548 0.6599 0.0709 64376TIP3 OH2 3190 0.763 9.909 6.956 0.1641 0.2669 -0.1252 64376TIP3 H1 3191 0.681 9.952 6.979 1.2740 2.0676 0.6096 64376TIP3 H2 3192 0.761 9.826 7.004 -0.2790 1.2553 1.6520 64377TIP3 OH2 3193 4.685 10.442 10.906 0.5137 0.3473 -0.5289 64377TIP3 H1 3194 4.690 10.464 10.813 -1.9238 -0.5470 -0.9536 64377TIP3 H2 3195 4.684 10.346 10.907 3.7741 0.2001 0.7374 64378TIP3 OH2 3196 2.240 0.027 12.927 0.1823 -0.5035 -0.1761 64378TIP3 H1 3197 2.209 0.058 12.842 0.5847 -0.6993 -0.3985 64378TIP3 H2 3198 2.203 0.088 12.990 1.2566 0.6533 -0.6296 64379TIP3 OH2 3199 3.809 0.064 12.594 0.3927 -0.3625 0.6612 64379TIP3 H1 3200 3.852 0.144 12.625 -2.6517 1.2496 1.0471 64379TIP3 H2 3201 3.795 0.079 12.501 1.1401 -1.1493 0.4085 64380TIP3 OH2 3202 1.960 1.429 9.055 -0.0073 -0.2699 -0.2220 64380TIP3 H1 3203 1.916 1.460 9.134 -0.4352 1.5766 -1.1323 64380TIP3 H2 3204 2.038 1.484 9.049 -0.3274 0.0798 -1.4098 64381TIP3 OH2 3205 6.228 4.441 9.834 -0.2082 -0.3812 0.5393 64381TIP3 H1 3206 6.286 4.366 9.842 1.1464 0.5418 -0.2769 64381TIP3 H2 3207 6.249 4.480 9.749 -1.2420 0.6287 0.7127 64382TIP3 OH2 3208 3.674 5.869 8.061 0.1277 0.8580 -1.1445 64382TIP3 H1 3209 3.633 5.851 7.977 0.3540 0.5537 -1.1869 64382TIP3 H2 3210 3.603 5.903 8.116 -0.5362 -1.0805 -0.7387 64383TIP3 OH2 3211 10.216 8.626 13.496 -0.2085 0.6441 0.0283 64383TIP3 H1 3212 10.177 8.576 13.424 -0.4762 0.2794 0.4188 64383TIP3 H2 3213 10.187 8.580 13.575 2.4463 -0.7464 0.3326 64384TIP3 OH2 3214 3.889 0.649 8.900 -0.4945 0.9305 0.6676 64384TIP3 H1 3215 3.847 0.704 8.834 0.2517 0.4481 -0.2362 64384TIP3 H2 3216 3.927 0.711 8.962 -0.2216 1.4239 0.0119 64385TIP3 OH2 3217 6.709 2.116 12.931 0.0515 -0.1567 -0.0561 64385TIP3 H1 3218 6.798 2.130 12.901 0.3326 0.0250 0.8185 64385TIP3 H2 3219 6.654 2.142 12.858 0.6438 2.3322 0.3137 64386TIP3 OH2 3220 7.916 4.059 11.567 0.0247 0.7376 0.0328 64386TIP3 H1 3221 7.986 4.097 11.620 1.2799 -0.3453 -0.8146 64386TIP3 H2 3222 7.932 3.965 11.568 -1.5861 0.4224 0.0300 64387TIP3 OH2 3223 2.779 9.521 12.613 0.0999 -0.3067 0.2918 64387TIP3 H1 3224 2.718 9.476 12.554 -0.3372 -0.8205 1.1210 64387TIP3 H2 3225 2.835 9.452 12.647 -0.1267 -0.1356 1.0357 64388TIP3 OH2 3226 5.618 11.489 10.931 0.3464 0.2169 0.4840 64388TIP3 H1 3227 5.712 11.500 10.946 0.5712 0.4998 -0.9999 64388TIP3 H2 3228 5.579 11.570 10.965 1.0675 1.8317 -2.2233 64389TIP3 OH2 3229 10.106 8.629 15.085 0.3706 -0.6844 0.0031 64389TIP3 H1 3230 10.068 8.632 15.174 -0.0576 -0.9376 -0.1651 64389TIP3 H2 3231 10.050 8.687 15.034 -0.0084 -1.3170 -0.3239 64390TIP3 OH2 3232 5.787 11.150 13.283 -0.3138 -0.1567 0.1484 64390TIP3 H1 3233 5.860 11.090 13.298 -1.4229 -1.3392 0.9492 64390TIP3 H2 3234 5.753 11.169 13.370 -0.6540 0.8078 -0.1780 64391TIP3 OH2 3235 10.581 5.106 7.930 -0.0628 0.0892 0.3985 64391TIP3 H1 3236 10.589 5.019 7.890 -1.4634 -0.4372 1.2149 64391TIP3 H2 3237 10.523 5.154 7.871 -0.6836 -0.1092 0.8336 64392TIP3 OH2 3238 8.516 3.535 8.649 -0.4398 -0.3927 -0.2536 64392TIP3 H1 3239 8.591 3.566 8.701 -0.5290 1.3113 -1.0528 64392TIP3 H2 3240 8.454 3.608 8.651 -1.6743 -1.4096 -0.4058 64393TIP3 OH2 3241 3.771 9.055 9.538 0.3648 0.2135 -0.2073 64393TIP3 H1 3242 3.806 9.117 9.601 -0.8541 -0.2425 0.9816 64393TIP3 H2 3243 3.848 9.010 9.503 1.1101 0.9500 0.4488 64394TIP3 OH2 3244 6.388 5.932 15.806 0.0035 0.1203 0.3937 64394TIP3 H1 3245 6.327 5.998 15.842 -1.7302 -0.5038 -1.2368 64394TIP3 H2 3246 6.414 5.968 15.721 -0.5971 -1.0598 -0.3069 64395TIP3 OH2 3247 9.735 8.985 13.112 -0.3155 0.3809 0.0123 64395TIP3 H1 3248 9.656 8.932 13.103 -0.7787 0.9061 0.8821 64395TIP3 H2 3249 9.765 8.969 13.201 -1.2019 2.5414 0.7747 64396TIP3 OH2 3250 7.204 5.102 7.679 0.0740 0.3215 -0.0346 64396TIP3 H1 3251 7.290 5.069 7.708 0.6139 0.6373 -1.2241 64396TIP3 H2 3252 7.204 5.194 7.707 0.7273 0.7157 -1.2260 64397TIP3 OH2 3253 3.492 1.896 8.784 -0.0180 -0.1538 -0.1493 64397TIP3 H1 3254 3.517 1.821 8.731 0.7776 0.0948 -0.1336 64397TIP3 H2 3255 3.506 1.972 8.728 -1.6668 -0.0461 -0.4835 64398TIP3 OH2 3256 8.557 5.957 15.038 0.3046 -0.1660 -0.2708 64398TIP3 H1 3257 8.579 5.864 15.036 -1.1016 -0.5172 -1.5083 64398TIP3 H2 3258 8.640 6.002 15.050 0.7512 -1.6351 3.4011 64399TIP3 OH2 3259 6.649 10.654 13.982 -0.1877 0.2206 -0.2860 64399TIP3 H1 3260 6.599 10.625 14.059 0.8958 0.1094 0.3986 64399TIP3 H2 3261 6.669 10.574 13.935 0.3334 0.1458 0.0602 64400TIP3 OH2 3262 1.240 6.241 11.879 0.6908 0.7003 0.6549 64400TIP3 H1 3263 1.144 6.239 11.885 0.6495 0.0735 0.0733 64400TIP3 H2 3264 1.263 6.152 11.851 1.2553 1.4783 -1.5472 64401TIP3 OH2 3265 8.991 8.184 12.991 0.0256 -0.0185 0.2733 64401TIP3 H1 3266 8.969 8.102 13.035 2.2106 -0.0951 1.3688 64401TIP3 H2 3267 8.920 8.244 13.016 0.6388 -0.3468 3.1620 64402TIP3 OH2 3268 8.945 2.659 9.773 -0.1909 0.1190 0.0102 64402TIP3 H1 3269 8.871 2.719 9.766 -1.2898 -1.1593 0.2897 64402TIP3 H2 3270 8.917 2.581 9.725 0.3015 -1.0195 1.5184 64403TIP3 OH2 3271 4.756 7.236 12.962 -0.7522 -0.4047 0.2803 64403TIP3 H1 3272 4.792 7.164 12.910 0.4677 -0.7182 1.5131 64403TIP3 H2 3273 4.707 7.289 12.898 -4.0524 -3.6962 -0.2498 64404TIP3 OH2 3274 5.147 2.496 9.994 1.0089 -0.5272 0.0833 64404TIP3 H1 3275 5.137 2.533 9.906 -1.6634 -1.9133 -0.3124 64404TIP3 H2 3276 5.089 2.549 10.049 0.2225 -1.5759 0.3085 64405TIP3 OH2 3277 5.266 3.164 9.082 0.7307 0.1392 -0.2972 64405TIP3 H1 3278 5.269 3.139 8.990 2.3313 -0.1472 -0.1988 64405TIP3 H2 3279 5.335 3.230 9.091 1.9186 -1.1939 1.0423 64406TIP3 OH2 3280 4.647 11.076 12.090 0.2071 -0.5815 -0.2274 64406TIP3 H1 3281 4.724 11.128 12.115 0.4737 -1.0290 -0.0966 64406TIP3 H2 3282 4.648 11.075 11.994 0.8531 -1.2868 -0.2226 64407TIP3 OH2 3283 6.913 5.650 13.829 -0.6703 -0.0733 -0.4114 64407TIP3 H1 3284 6.893 5.571 13.779 -2.0826 -1.0333 1.5332 64407TIP3 H2 3285 6.930 5.618 13.918 0.9849 1.6293 -0.0595 64408TIP3 OH2 3286 5.616 8.474 10.018 0.1681 0.4348 -0.0911 64408TIP3 H1 3287 5.567 8.508 10.093 1.8549 2.8231 0.0248 64408TIP3 H2 3288 5.553 8.418 9.973 -0.9963 -0.9608 2.9328 64409TIP3 OH2 3289 8.853 9.031 13.592 -0.1166 -0.2929 -0.1176 64409TIP3 H1 3290 8.774 9.075 13.622 -1.5367 -2.7701 0.0550 64409TIP3 H2 3291 8.849 8.943 13.632 3.5885 -0.0432 1.2814 64410TIP3 OH2 3292 0.768 2.908 9.560 1.1853 0.3570 0.1455 64410TIP3 H1 3293 0.762 2.970 9.632 -0.2366 -0.8773 1.1607 64410TIP3 H2 3294 0.742 2.824 9.598 -0.9399 -0.1110 -2.0392 64411TIP3 OH2 3295 10.467 1.908 12.915 0.1222 -0.4930 0.5365 64411TIP3 H1 3296 10.528 1.954 12.973 2.1013 -0.5155 -1.3990 64411TIP3 H2 3297 10.458 1.821 12.954 0.4661 -0.1348 1.4406 64412TIP3 OH2 3298 1.989 4.985 13.755 -0.0519 -0.1015 -0.1841 64412TIP3 H1 3299 1.908 4.945 13.725 0.5938 -0.0835 -2.0911 64412TIP3 H2 3300 2.053 4.914 13.752 -0.2035 -0.4274 2.4794 64413TIP3 OH2 3301 4.528 3.551 12.757 -0.1863 -0.1156 -0.4658 64413TIP3 H1 3302 4.481 3.577 12.678 1.0289 1.1899 -0.8003 64413TIP3 H2 3303 4.574 3.631 12.785 -0.2814 -0.6503 1.3374 64414TIP3 OH2 3304 2.481 5.481 9.663 -0.4509 0.6295 -0.2369 64414TIP3 H1 3305 2.427 5.444 9.593 -0.7714 1.5491 -0.4863 64414TIP3 H2 3306 2.425 5.547 9.705 0.1376 0.8989 0.1418 64415TIP3 OH2 3307 0.910 5.030 14.216 -0.2515 0.1478 0.3780 64415TIP3 H1 3308 0.863 5.045 14.298 -1.4587 0.7380 -0.3880 64415TIP3 H2 3309 0.996 4.998 14.242 -0.4974 0.6656 1.8746 64416TIP3 OH2 3310 10.337 7.476 9.390 -0.1520 0.3494 -0.4561 64416TIP3 H1 3311 10.397 7.416 9.345 -1.2887 -0.0300 -1.5254 64416TIP3 H2 3312 10.373 7.484 9.479 -0.0698 -2.1101 -0.1951 64417TIP3 OH2 3313 5.456 6.676 8.904 0.1707 -0.3869 -0.0039 64417TIP3 H1 3314 5.506 6.744 8.858 -0.8503 0.5473 0.2017 64417TIP3 H2 3315 5.447 6.605 8.841 1.0853 -0.2398 -0.3038 64418TIP3 OH2 3316 4.906 10.360 11.355 -0.3718 -0.4766 -0.1140 64418TIP3 H1 3317 4.956 10.281 11.372 -1.0748 -1.2454 -1.4626 64418TIP3 H2 3318 4.823 10.346 11.400 0.7354 1.0699 2.6671 64419TIP3 OH2 3319 1.938 8.109 13.736 -0.6058 -0.4911 -0.6890 64419TIP3 H1 3320 1.955 8.139 13.647 -1.3057 0.5213 -0.5094 64419TIP3 H2 3321 1.989 8.168 13.792 -1.5936 0.0742 -0.3506 64420TIP3 OH2 3322 9.392 8.764 12.781 0.7080 0.2065 0.2733 64420TIP3 H1 3323 9.487 8.776 12.781 0.8777 -0.6125 -1.8992 64420TIP3 H2 3324 9.356 8.852 12.768 1.5678 0.0688 -6.4022 64421TIP3 OH2 3325 5.971 4.488 13.579 -0.3022 0.0914 -0.4134 64421TIP3 H1 3326 6.007 4.484 13.490 3.0635 -1.5814 0.8531 64421TIP3 H2 3327 5.933 4.402 13.593 1.0873 -0.4100 0.4254 64422TIP3 OH2 3328 11.024 7.607 10.924 -0.6341 0.2325 -0.1918 64422TIP3 H1 3329 11.007 7.524 10.968 -0.2829 1.1277 1.7320 64422TIP3 H2 3330 11.054 7.582 10.836 0.0611 -1.6983 0.5456 64423TIP3 OH2 3331 2.533 0.381 12.624 -0.2834 -0.1101 0.2254 64423TIP3 H1 3332 2.625 0.397 12.643 -0.2719 -0.2197 0.2608 64423TIP3 H2 3333 2.499 0.466 12.595 -0.2993 0.0483 0.7122 64424TIP3 OH2 3334 11.045 5.365 11.445 -0.2479 -0.0040 -0.1103 64424TIP3 H1 3335 11.005 5.450 11.431 -0.5942 -0.3669 -1.4873 64424TIP3 H2 3336 11.128 5.369 11.398 -0.4772 -0.5685 -0.5849 64425TIP3 OH2 3337 5.816 2.407 8.872 0.1045 0.1018 0.0730 64425TIP3 H1 3338 5.830 2.495 8.837 -0.4091 0.5887 1.0227 64425TIP3 H2 3339 5.727 2.385 8.845 -0.0001 0.1463 0.3774 64426TIP3 OH2 3340 9.995 5.862 13.469 0.4499 0.5773 -0.3474 64426TIP3 H1 3341 10.079 5.833 13.434 0.4628 2.0363 -1.6077 64426TIP3 H2 3342 9.935 5.791 13.447 1.4371 -0.8148 1.2018 64427TIP3 OH2 3343 0.031 4.671 14.894 0.0224 0.5978 -0.4790 64427TIP3 H1 3344 0.010 4.595 14.947 2.8282 0.2656 0.3272 64427TIP3 H2 3345 0.015 4.746 14.952 -1.0061 0.5433 -0.6670 64428TIP3 OH2 3346 10.927 11.197 10.957 0.4535 -0.1785 0.0610 64428TIP3 H1 3347 10.857 11.134 10.938 0.3854 0.0050 -0.3013 64428TIP3 H2 3348 10.914 11.267 10.894 -1.1145 1.5214 2.1329 64429TIP3 OH2 3349 1.139 6.253 10.936 0.7269 0.4808 -0.5644 64429TIP3 H1 3350 1.150 6.334 10.986 1.6642 0.2113 -0.3282 64429TIP3 H2 3351 1.183 6.186 10.987 -0.5958 -0.3241 -0.4381 64430TIP3 OH2 3352 8.584 7.953 9.440 0.6564 0.1956 -0.0857 64430TIP3 H1 3353 8.675 7.956 9.471 1.2993 1.2213 -1.9352 64430TIP3 H2 3354 8.560 8.045 9.429 -0.0498 -0.0959 -1.1107 64431TIP3 OH2 3355 4.461 1.748 14.499 -0.8058 0.0408 -0.6040 64431TIP3 H1 3356 4.373 1.766 14.533 -0.7103 0.7950 -0.7413 64431TIP3 H2 3357 4.520 1.785 14.564 -0.6235 1.6715 -1.6425 64432TIP3 OH2 3358 5.735 9.987 14.965 0.0008 -0.1077 0.0761 64432TIP3 H1 3359 5.766 10.077 14.969 2.0919 -0.7225 -0.6945 64432TIP3 H2 3360 5.663 9.988 14.903 0.0207 1.0217 0.0598 64433TIP3 OH2 3361 1.551 8.847 13.564 0.0586 -0.2694 0.1827 64433TIP3 H1 3362 1.521 8.838 13.474 0.1139 -2.5285 0.3466 64433TIP3 H2 3363 1.471 8.854 13.616 -0.0747 -1.3999 0.1575 64434TIP3 OH2 3364 8.971 10.513 12.505 0.0835 -0.0078 -0.7800 64434TIP3 H1 3365 8.943 10.459 12.578 0.8998 0.9538 0.2675 64434TIP3 H2 3366 9.046 10.467 12.468 -0.6452 -0.7580 -1.3648 64435TIP3 OH2 3367 8.142 2.797 13.707 -0.3852 -0.2010 0.1126 64435TIP3 H1 3368 8.205 2.813 13.777 0.0230 0.5760 -0.4193 64435TIP3 H2 3369 8.058 2.786 13.752 -0.0748 -0.0209 0.7432 64436TIP3 OH2 3370 2.612 11.055 11.155 0.1444 -0.5225 -0.5627 64436TIP3 H1 3371 2.640 11.029 11.243 -1.3005 2.8326 1.0199 64436TIP3 H2 3372 2.694 11.072 11.109 0.9056 -0.2032 0.8504 64437TIP3 OH2 3373 8.147 4.988 11.519 0.0986 0.1360 -0.0615 64437TIP3 H1 3374 8.090 4.910 11.513 -0.0492 0.0805 1.7007 64437TIP3 H2 3375 8.235 4.954 11.504 0.0795 -0.4745 1.0684 64438TIP3 OH2 3376 5.193 1.178 8.380 0.1138 -0.2745 0.5611 64438TIP3 H1 3377 5.210 1.088 8.408 1.3255 0.1672 1.3046 64438TIP3 H2 3378 5.183 1.172 8.285 -1.0261 -1.3496 0.7184 64439TIP3 OH2 3379 6.220 7.243 9.262 0.2282 0.4094 -0.6570 64439TIP3 H1 3380 6.135 7.200 9.255 -0.3686 1.7689 -2.5286 64439TIP3 H2 3381 6.266 7.195 9.331 -1.7809 -0.7910 -0.0795 64440TIP3 OH2 3382 6.266 7.572 14.356 -0.2682 0.1773 0.4415 64440TIP3 H1 3383 6.188 7.603 14.403 -0.6838 2.1430 -1.3950 64440TIP3 H2 3384 6.232 7.528 14.279 0.4386 0.1892 0.1179 64441TIP3 OH2 3385 9.005 1.500 10.453 -0.1924 -0.0653 0.5598 64441TIP3 H1 3386 9.023 1.417 10.409 1.6707 -0.0727 1.2457 64441TIP3 H2 3387 9.050 1.566 10.400 -2.3776 0.6901 -0.4747 64442TIP3 OH2 3388 0.204 7.973 8.839 0.0915 0.3466 0.3009 64442TIP3 H1 3389 0.277 8.031 8.817 0.1513 1.3046 2.6676 64442TIP3 H2 3390 0.146 7.977 8.763 1.6330 0.9535 -0.9056 64443TIP3 OH2 3391 8.796 7.791 12.321 -0.0287 0.0183 0.2750 64443TIP3 H1 3392 8.802 7.767 12.229 -1.2874 -1.7726 0.6055 64443TIP3 H2 3393 8.842 7.721 12.367 2.7097 2.0879 0.9606 64444TIP3 OH2 3394 1.275 6.899 12.550 -0.2215 -0.0454 -0.4291 64444TIP3 H1 3395 1.332 6.827 12.522 1.2279 0.0144 2.0893 64444TIP3 H2 3396 1.197 6.855 12.586 0.1542 -0.3242 0.0563 64445TIP3 OH2 3397 11.538 6.507 10.102 0.2508 -0.0496 -0.0497 64445TIP3 H1 3398 11.538 6.580 10.163 0.5065 0.2929 -0.4576 64445TIP3 H2 3399 11.617 6.519 10.050 0.8237 -1.1571 0.5280 64446TIP3 OH2 3400 10.143 8.923 14.496 -0.1801 0.1765 -0.3712 64446TIP3 H1 3401 10.050 8.924 14.472 -0.0601 0.1589 -0.8570 64446TIP3 H2 3402 10.184 8.867 14.430 0.3186 0.9275 -0.7162 64447TIP3 OH2 3403 6.896 7.764 10.467 -0.1934 0.3496 0.6160 64447TIP3 H1 3404 6.847 7.748 10.547 0.8213 -2.2375 0.8215 64447TIP3 H2 3405 6.987 7.772 10.495 -0.0280 1.2062 -0.1141 64448TIP3 OH2 3406 2.118 7.384 14.292 -0.6874 0.2920 -0.1263 64448TIP3 H1 3407 2.122 7.289 14.281 1.0127 -0.1708 3.0623 64448TIP3 H2 3408 2.171 7.419 14.220 -0.4167 -1.2694 -0.7322 64449TIP3 OH2 3409 8.145 8.605 12.283 0.5373 0.2796 0.5234 64449TIP3 H1 3410 8.125 8.586 12.375 -1.8569 -1.2460 -0.2268 64449TIP3 H2 3411 8.173 8.521 12.247 -0.2125 0.4616 -0.5203 64450TIP3 OH2 3412 9.328 5.019 7.569 0.1856 -0.2082 -0.4361 64450TIP3 H1 3413 9.315 5.105 7.610 0.1928 -0.4660 0.1224 64450TIP3 H2 3414 9.296 5.030 7.480 0.0448 0.3340 -0.3260 64451TIP3 OH2 3415 2.077 9.987 10.275 0.2606 -0.3193 0.1094 64451TIP3 H1 3416 2.005 10.033 10.232 -0.9870 -0.1391 2.2984 64451TIP3 H2 3417 2.104 9.921 10.210 -1.7264 -0.2659 -0.8477 64452TIP3 OH2 3418 8.572 8.867 13.530 0.2791 -0.1486 0.1383 64452TIP3 H1 3419 8.586 8.772 13.526 -4.2016 -1.0223 -0.2451 64452TIP3 H2 3420 8.593 8.898 13.441 2.1164 -0.6418 0.3660 64453TIP3 OH2 3421 7.132 4.625 10.249 -0.1286 0.0434 0.0312 64453TIP3 H1 3422 7.139 4.534 10.220 0.2336 -0.2465 1.0255 64453TIP3 H2 3423 7.044 4.652 10.222 0.5122 0.1062 -2.2229 64454TIP3 OH2 3424 7.339 11.506 9.706 0.3098 -0.1817 0.0594 64454TIP3 H1 3425 7.270 11.546 9.759 -1.2995 0.1476 -2.1370 64454TIP3 H2 3426 7.352 11.568 9.634 0.2409 -1.9381 -1.5335 64455TIP3 OH2 3427 8.804 6.947 11.191 0.5167 -0.3330 -0.1932 64455TIP3 H1 3428 8.731 6.904 11.235 1.1054 0.6526 1.9036 64455TIP3 H2 3429 8.815 7.030 11.238 2.0224 0.2350 -1.4326 64456TIP3 OH2 3430 10.832 4.699 7.376 -0.3857 -0.2486 0.8452 64456TIP3 H1 3431 10.871 4.767 7.321 1.5872 0.7779 3.3162 64456TIP3 H2 3432 10.738 4.717 7.373 -0.2010 0.6396 -0.9672 64457TIP3 OH2 3433 8.619 1.550 13.217 -0.4399 -0.0112 -0.3110 64457TIP3 H1 3434 8.583 1.638 13.209 -0.2447 0.0816 -0.2053 64457TIP3 H2 3435 8.714 1.563 13.213 -0.3412 -0.0396 1.1226 64458TIP3 OH2 3436 6.200 7.415 10.240 -0.1833 0.5165 0.2829 64458TIP3 H1 3437 6.205 7.386 10.331 -0.3879 1.8273 0.7355 64458TIP3 H2 3438 6.281 7.383 10.200 0.5854 1.1467 1.3049 64459TIP3 OH2 3439 1.178 7.646 12.943 0.5287 0.0567 -0.0500 64459TIP3 H1 3440 1.241 7.718 12.955 0.9457 -0.1943 -0.6726 64459TIP3 H2 3441 1.184 7.596 13.025 -0.2442 1.0828 0.6516 64460TIP3 OH2 3442 0.638 5.459 9.532 0.2491 0.6324 -0.1151 64460TIP3 H1 3443 0.626 5.384 9.589 0.1793 0.1491 -0.7526 64460TIP3 H2 3444 0.701 5.430 9.466 -0.6240 0.7372 -1.0317 64461TIP3 OH2 3445 5.244 3.539 10.020 0.5031 -0.4978 -0.2219 64461TIP3 H1 3446 5.209 3.628 10.018 0.3748 -0.5517 -0.3313 64461TIP3 H2 3447 5.324 3.546 10.073 0.2763 -0.3971 0.1116 64462TIP3 OH2 3448 0.355 6.774 14.423 -0.1198 -0.2848 0.7939 64462TIP3 H1 3449 0.405 6.836 14.476 2.6356 -1.1322 -0.6375 64462TIP3 H2 3450 0.367 6.690 14.468 -0.5853 -0.4492 0.6142 64463TIP3 OH2 3451 6.766 10.481 14.307 0.0403 -0.3601 0.9249 64463TIP3 H1 3452 6.831 10.452 14.371 -0.4992 0.8170 2.0489 64463TIP3 H2 3453 6.771 10.576 14.308 0.3238 -0.2961 -1.1569 64464TIP3 OH2 3454 8.841 9.622 14.916 0.1222 -0.0415 0.4706 64464TIP3 H1 3455 8.746 9.617 14.901 0.3640 0.8206 -1.8672 64464TIP3 H2 3456 8.863 9.713 14.896 1.4488 -0.2190 1.0490 64465TIP3 OH2 3457 0.464 6.963 14.601 0.1093 -0.0547 0.2143 64465TIP3 H1 3458 0.455 7.053 14.569 -0.8247 -0.3437 -0.3682 64465TIP3 H2 3459 0.415 6.962 14.684 -1.8076 -0.5504 -0.8598 64466TIP3 OH2 3460 9.375 3.042 14.040 -0.0504 -0.0878 -0.3430 64466TIP3 H1 3461 9.377 2.983 14.115 -0.4180 -0.8043 -0.8943 64466TIP3 H2 3462 9.366 2.985 13.964 1.4606 0.5387 -1.0469 64467TIP3 OH2 3463 10.216 11.029 13.388 -0.3472 -0.0054 -0.0782 64467TIP3 H1 3464 10.121 11.039 13.382 -0.2830 -0.2435 -2.6665 64467TIP3 H2 3465 10.242 11.090 13.457 -2.3382 0.1954 0.5738 64468TIP3 OH2 3466 3.995 3.914 11.501 -0.0816 -0.0559 0.0362 64468TIP3 H1 3467 4.034 3.978 11.561 -0.0892 0.8677 -0.9071 64468TIP3 H2 3468 3.929 3.869 11.554 -0.1503 0.7939 0.7016 64469TIP3 OH2 3469 9.319 7.544 8.526 0.4365 0.3994 0.1583 64469TIP3 H1 3470 9.228 7.565 8.508 -0.0020 0.3468 2.0242 64469TIP3 H2 3471 9.368 7.576 8.450 -1.0005 1.5543 -0.3131 64470TIP3 OH2 3472 9.388 1.555 8.063 -0.4996 0.0424 -0.0525 64470TIP3 H1 3473 9.449 1.517 8.000 1.9012 0.5505 1.8152 64470TIP3 H2 3474 9.439 1.623 8.107 -2.5153 0.6600 1.4732 64471TIP3 OH2 3475 6.468 0.765 7.759 0.4445 0.4711 -0.8669 64471TIP3 H1 3476 6.529 0.715 7.705 -0.0999 -1.2699 0.0425 64471TIP3 H2 3477 6.420 0.819 7.696 -0.2178 -1.5356 -2.2028 64472TIP3 OH2 3478 10.180 11.329 7.979 -0.0010 -0.2949 0.4472 64472TIP3 H1 3479 10.206 11.238 7.964 1.3571 0.2399 -0.7350 64472TIP3 H2 3480 10.194 11.343 8.072 1.2845 -0.8755 0.3645 64473TIP3 OH2 3481 3.156 7.379 13.045 0.2872 -0.0361 -0.4365 64473TIP3 H1 3482 3.063 7.391 13.028 0.0775 -1.4357 -0.4368 64473TIP3 H2 3483 3.200 7.424 12.973 -0.3577 1.1666 -0.0936 64474TIP3 OH2 3484 9.526 7.697 12.660 -0.2004 0.2973 0.2421 64474TIP3 H1 3485 9.571 7.781 12.663 0.4433 -0.0716 1.6271 64474TIP3 H2 3486 9.482 7.697 12.574 1.7266 1.0238 -0.8139 64475TIP3 OH2 3487 9.369 0.103 10.454 0.2222 -0.1096 0.1484 64475TIP3 H1 3488 9.285 0.122 10.412 -0.4535 -0.2922 1.3666 64475TIP3 H2 3489 9.430 0.166 10.417 -0.3992 -0.1077 -0.9081 64476TIP3 OH2 3490 4.191 5.187 14.025 -0.0451 0.5701 -0.0462 64476TIP3 H1 3491 4.139 5.112 13.996 1.0489 -0.2048 -0.0696 64476TIP3 H2 3492 4.162 5.259 13.969 -1.4666 0.3118 0.3055 64477TIP3 OH2 3493 3.755 5.510 11.560 0.2640 -0.1784 -0.1072 64477TIP3 H1 3494 3.709 5.524 11.642 -0.0622 0.8732 -0.4577 64477TIP3 H2 3495 3.819 5.441 11.580 -1.0102 -1.1975 0.5442 64478TIP3 OH2 3496 10.574 2.075 13.106 1.2354 0.0936 0.4464 64478TIP3 H1 3497 10.558 2.164 13.138 -0.6791 0.2886 -0.8517 64478TIP3 H2 3498 10.520 2.019 13.162 1.3663 -0.0856 0.3942 64479TIP3 OH2 3499 8.206 10.537 10.906 0.3931 0.3013 -0.4230 64479TIP3 H1 3500 8.213 10.623 10.949 1.6606 -0.4128 0.8597 64479TIP3 H2 3501 8.210 10.474 10.977 0.7712 -0.8779 -1.4531 64480TIP3 OH2 3502 8.902 8.340 9.535 -0.2939 0.3126 0.1484 64480TIP3 H1 3503 8.949 8.320 9.616 0.7441 1.7857 -0.0540 64480TIP3 H2 3504 8.848 8.417 9.557 -1.3568 -0.3390 -0.0960 64481TIP3 OH2 3505 6.858 4.059 12.217 -0.0856 -0.0801 0.4534 64481TIP3 H1 3506 6.909 4.127 12.262 1.2517 -0.2737 -0.6993 64481TIP3 H2 3507 6.918 3.984 12.212 -1.0475 -0.8729 0.4599 64482TIP3 OH2 3508 5.885 1.557 11.930 0.2298 -0.1802 0.0238 64482TIP3 H1 3509 5.884 1.566 12.025 -1.0437 0.2508 -0.0135 64482TIP3 H2 3510 5.795 1.532 11.907 0.2478 0.7654 -1.1567 64483TIP3 OH2 3511 8.463 8.953 12.442 -0.2211 0.4740 -0.0680 64483TIP3 H1 3512 8.408 9.007 12.499 -0.9027 -1.0804 0.8158 64483TIP3 H2 3513 8.552 8.966 12.474 -0.2439 1.8447 -0.5277 64484TIP3 OH2 3514 6.408 10.009 14.897 -0.2289 -0.3787 -0.1022 64484TIP3 H1 3515 6.343 9.967 14.841 -0.2986 1.2605 -1.3452 64484TIP3 H2 3516 6.389 9.978 14.985 -3.5659 1.0000 -0.2020 64485TIP3 OH2 3517 2.761 5.830 11.598 -0.6738 0.2256 0.0932 64485TIP3 H1 3518 2.669 5.814 11.619 -0.3648 -0.2193 1.1939 64485TIP3 H2 3519 2.802 5.744 11.601 -0.3615 0.3092 -1.2189 64486TIP3 OH2 3520 9.686 11.372 12.493 -0.2467 0.2308 -0.6436 64486TIP3 H1 3521 9.656 11.445 12.547 2.5032 2.4171 -1.7845 64486TIP3 H2 3522 9.610 11.349 12.439 -2.3431 -0.4605 2.3642 64487TIP3 OH2 3523 4.951 8.103 9.633 0.1715 -0.2599 0.3825 64487TIP3 H1 3524 5.033 8.070 9.598 2.2321 2.0402 2.5748 64487TIP3 H2 3525 4.944 8.192 9.598 -1.9309 -0.6981 -0.4775 64488TIP3 OH2 3526 6.335 0.845 8.444 -0.3864 0.6441 0.3791 64488TIP3 H1 3527 6.272 0.889 8.502 -0.7533 -0.3102 0.7131 64488TIP3 H2 3528 6.416 0.894 8.457 -0.3116 0.1022 2.1442 64489TIP3 OH2 3529 6.846 7.749 13.409 -0.0371 -0.2962 -0.2469 64489TIP3 H1 3530 6.872 7.658 13.422 -0.9126 -0.4686 0.4150 64489TIP3 H2 3531 6.920 7.800 13.441 0.3451 -0.7770 -0.3662 64490TIP3 OH2 3532 10.816 0.613 13.198 -0.1682 -0.3212 -0.0651 64490TIP3 H1 3533 10.729 0.614 13.158 0.0215 -0.4377 -0.4903 64490TIP3 H2 3534 10.876 0.629 13.125 0.1042 0.8862 0.4052 64491TIP3 OH2 3535 2.135 2.950 14.753 -0.6857 -0.3482 0.3688 64491TIP3 H1 3536 2.062 2.892 14.731 -0.4326 -0.2786 -0.7061 64491TIP3 H2 3537 2.203 2.928 14.690 -0.3422 0.6589 0.3674 64492TIP3 OH2 3538 5.988 10.464 11.532 0.2294 -0.1959 -0.4748 64492TIP3 H1 3539 6.058 10.418 11.486 0.3102 2.6230 -3.5148 64492TIP3 H2 3540 5.922 10.396 11.549 1.2249 -1.8465 -2.7302 64493TIP3 OH2 3541 5.500 6.567 9.512 -0.3190 -0.4042 0.3641 64493TIP3 H1 3542 5.539 6.543 9.428 1.2449 -0.5418 1.0864 64493TIP3 H2 3543 5.532 6.500 9.573 -0.0345 0.6358 1.3901 64494TIP3 OH2 3544 7.638 2.659 11.096 0.5929 -0.3164 -0.0129 64494TIP3 H1 3545 7.719 2.709 11.086 0.7264 -0.4120 0.5552 64494TIP3 H2 3546 7.569 2.722 11.077 0.7930 -0.1576 -0.2166 64495TIP3 OH2 3547 4.741 0.131 10.495 0.0323 0.3384 0.1205 64495TIP3 H1 3548 4.702 0.048 10.466 1.4786 -0.3523 0.0719 64495TIP3 H2 3549 4.813 0.147 10.433 1.5585 0.1605 1.7544 64496TIP3 OH2 3550 0.437 4.898 13.835 0.1669 -0.1733 0.3843 64496TIP3 H1 3551 0.379 4.973 13.848 -0.9191 -0.5533 -1.7673 64496TIP3 H2 3552 0.480 4.915 13.751 0.9389 -1.3118 0.5214 64497TIP3 OH2 3553 4.279 11.249 9.052 -0.6799 0.2277 0.4520 64497TIP3 H1 3554 4.252 11.302 8.976 2.4289 0.0040 -0.9250 64497TIP3 H2 3555 4.248 11.161 9.032 0.1525 0.1608 -0.6124 64498TIP3 OH2 3556 2.866 10.803 8.414 0.2466 0.2378 0.6610 64498TIP3 H1 3557 2.882 10.716 8.451 -0.1904 -0.1075 0.0586 64498TIP3 H2 3558 2.798 10.788 8.349 0.7136 0.9118 0.0136 64499TIP3 OH2 3559 8.872 2.461 13.197 -0.1495 0.2798 0.2136 64499TIP3 H1 3560 8.857 2.446 13.290 0.9203 -0.6410 0.2604 64499TIP3 H2 3561 8.800 2.417 13.153 -0.3164 0.1751 0.5919 64500TIP3 OH2 3562 3.539 7.852 14.636 0.4908 0.8929 0.2288 64500TIP3 H1 3563 3.515 7.801 14.559 1.6584 -1.0432 1.0881 64500TIP3 H2 3564 3.524 7.793 14.710 1.2054 2.0423 1.3335 64501TIP3 OH2 3565 4.759 0.352 12.518 0.5824 0.1414 0.2067 64501TIP3 H1 3566 4.717 0.435 12.498 -1.5581 -0.8180 0.3926 64501TIP3 H2 3567 4.776 0.312 12.433 1.0223 0.4858 0.1313 64502TIP3 OH2 3568 7.500 10.162 13.867 -0.2052 -0.1408 0.4095 64502TIP3 H1 3569 7.578 10.137 13.817 0.6780 -1.8357 2.4600 64502TIP3 H2 3570 7.427 10.125 13.819 0.7376 -3.0480 1.0298 64503TIP3 OH2 3571 1.675 8.413 10.308 0.4492 -0.1727 -0.6751 64503TIP3 H1 3572 1.733 8.383 10.378 -0.5567 2.0150 1.2393 64503TIP3 H2 3573 1.734 8.457 10.246 0.9615 2.2894 1.3800 64504TIP3 OH2 3574 8.388 6.551 14.602 0.3997 -0.1856 0.3291 64504TIP3 H1 3575 8.293 6.547 14.596 0.2707 2.6128 -1.8696 64504TIP3 H2 3576 8.407 6.543 14.695 -2.0278 -0.3178 0.8751 64505TIP3 OH2 3577 2.412 10.035 12.674 -0.0364 0.2503 -0.4284 64505TIP3 H1 3578 2.362 10.034 12.593 -1.6246 2.2675 0.4405 64505TIP3 H2 3579 2.363 9.979 12.734 0.7592 -0.6802 -0.6198 64506TIP3 OH2 3580 2.233 11.260 11.363 -0.7224 0.5687 -0.3592 64506TIP3 H1 3581 2.297 11.263 11.292 1.3567 -0.5437 1.3551 64506TIP3 H2 3582 2.269 11.318 11.430 -2.1931 0.9114 0.1639 64507TIP3 OH2 3583 6.678 9.533 11.869 0.5291 -0.3305 -0.3477 64507TIP3 H1 3584 6.596 9.565 11.906 0.2377 -1.1218 -0.2977 64507TIP3 H2 3585 6.713 9.474 11.935 0.6878 -0.6962 -0.7499 64508TIP3 OH2 3586 10.356 0.508 11.936 -0.4799 0.2047 -0.6816 64508TIP3 H1 3587 10.354 0.527 12.030 1.6085 -3.0602 0.1921 64508TIP3 H2 3588 10.332 0.415 11.930 2.3635 -0.5123 -3.0087 64509TIP3 OH2 3589 0.307 9.680 8.080 0.3567 0.5323 0.0160 64509TIP3 H1 3590 0.384 9.646 8.125 1.4029 1.4820 -1.0049 64509TIP3 H2 3591 0.317 9.650 7.989 -1.0592 -0.2604 0.0882 64510TIP3 OH2 3592 9.110 4.123 7.908 -0.3432 -0.6509 -0.0825 64510TIP3 H1 3593 9.080 4.189 7.845 0.3637 -0.3538 -0.1303 64510TIP3 H2 3594 9.147 4.175 7.980 0.0319 -0.9928 -0.0274 64511TIP3 OH2 3595 1.372 1.522 12.458 0.2910 -0.1383 -0.0851 64511TIP3 H1 3596 1.340 1.607 12.487 -0.6070 -0.0334 -1.3274 64511TIP3 H2 3597 1.430 1.542 12.384 3.1905 -0.3358 1.9694 64512TIP3 OH2 3598 2.917 11.052 8.316 -0.1460 -0.2866 0.4247 64512TIP3 H1 3599 2.925 11.022 8.225 -2.9711 1.5582 -0.5735 64512TIP3 H2 3600 2.892 10.973 8.365 -2.7047 -0.6526 -1.2477 64513TIP3 OH2 3601 2.675 8.798 11.913 -0.1229 -0.1688 0.0150 64513TIP3 H1 3602 2.754 8.852 11.905 -0.7876 1.1021 1.5664 64513TIP3 H2 3603 2.698 8.731 11.977 0.1633 -0.7368 -0.6672 64514TIP3 OH2 3604 4.342 11.456 15.277 0.3379 0.2749 0.3105 64514TIP3 H1 3605 4.261 11.438 15.326 0.2223 1.2575 0.5039 64514TIP3 H2 3606 4.314 11.509 15.203 0.7583 0.2770 0.1498 64515TIP3 OH2 3607 7.055 7.851 10.900 -0.3379 -0.1527 -0.3982 64515TIP3 H1 3608 6.968 7.891 10.901 0.1468 0.9565 1.0841 64515TIP3 H2 3609 7.057 7.797 10.979 1.0516 1.6038 0.8408 64516TIP3 OH2 3610 0.841 8.472 10.818 0.0134 0.4790 0.2028 64516TIP3 H1 3611 0.768 8.472 10.880 -0.7095 -0.3183 -0.6147 64516TIP3 H2 3612 0.803 8.439 10.736 1.2619 0.1561 -0.2720 64517TIP3 OH2 3613 10.104 2.119 8.420 0.3363 0.0795 0.1340 64517TIP3 H1 3614 10.068 2.072 8.495 0.7803 -0.3020 0.1064 64517TIP3 H2 3615 10.112 2.210 8.451 -0.4071 0.1234 0.2237 64518TIP3 OH2 3616 10.319 9.369 12.616 -0.4213 -0.7029 1.1221 64518TIP3 H1 3617 10.289 9.458 12.597 0.1730 0.5738 5.2074 64518TIP3 H2 3618 10.410 9.380 12.644 0.4303 -3.0016 -0.3922 64519TIP3 OH2 3619 9.286 10.114 9.053 -0.6003 0.4449 -0.3973 64519TIP3 H1 3620 9.193 10.130 9.072 -0.3712 2.9622 -0.9666 64519TIP3 H2 3621 9.287 10.034 9.000 -1.9144 -2.4849 3.5346 64520TIP3 OH2 3622 7.099 6.098 11.864 0.0621 -0.4004 -0.4823 64520TIP3 H1 3623 7.028 6.045 11.901 0.5659 -0.8839 -0.1851 64520TIP3 H2 3624 7.055 6.163 11.810 -0.6502 -0.1630 0.3652 64521TIP3 OH2 3625 9.691 5.353 13.047 0.2861 0.0603 -0.1648 64521TIP3 H1 3626 9.766 5.400 13.011 0.1871 1.0477 0.8799 64521TIP3 H2 3627 9.706 5.351 13.141 0.7417 -2.8398 -0.1983 64522TIP3 OH2 3628 6.488 7.454 13.913 -0.0739 0.4713 0.1792 64522TIP3 H1 3629 6.470 7.534 13.863 -0.1981 0.4017 0.1118 64522TIP3 H2 3630 6.544 7.483 13.985 -0.6796 0.7502 0.5505 64523TIP3 OH2 3631 0.089 0.643 10.438 -0.4107 -0.1420 0.0578 64523TIP3 H1 3632 0.047 0.702 10.501 -0.9729 1.7056 -1.9305 64523TIP3 H2 3633 0.182 0.647 10.460 -0.4761 1.2724 0.1589 64524TIP3 OH2 3634 2.650 7.463 10.948 -0.6281 0.3889 -0.1153 64524TIP3 H1 3635 2.668 7.533 10.885 -1.5389 -0.5258 -1.4277 64524TIP3 H2 3636 2.561 7.433 10.928 -0.9575 0.0731 1.6251 64525TIP3 OH2 3637 8.541 8.701 13.932 -0.3447 -0.1132 -0.5183 64525TIP3 H1 3638 8.481 8.720 14.005 -0.2523 -1.5440 -0.0372 64525TIP3 H2 3639 8.541 8.781 13.880 -0.8448 0.7566 0.7550 64526TIP3 OH2 3640 9.219 1.652 13.113 0.2023 0.2864 0.6446 64526TIP3 H1 3641 9.203 1.746 13.103 -2.5058 0.1873 2.6263 64526TIP3 H2 3642 9.180 1.612 13.035 -1.3381 0.7093 1.1483 64527TIP3 OH2 3643 11.259 9.595 10.808 0.3110 0.0713 -0.6190 64527TIP3 H1 3644 11.240 9.667 10.747 0.1628 0.7503 0.2113 64527TIP3 H2 3645 11.256 9.636 10.895 0.6488 -0.8558 -0.1617 64528TIP3 OH2 3646 2.851 6.246 10.466 -0.3095 -0.0024 -0.4711 64528TIP3 H1 3647 2.946 6.247 10.448 -0.4201 -1.0249 -1.2343 64528TIP3 H2 3648 2.826 6.339 10.466 0.3719 0.2278 -2.1965 64529TIP3 OH2 3649 1.033 1.181 14.628 0.1411 0.6314 0.4820 64529TIP3 H1 3650 1.088 1.106 14.607 2.5266 1.3506 3.3965 64529TIP3 H2 3651 0.990 1.157 14.710 -3.2441 0.5305 -1.1563 64530TIP3 OH2 3652 6.602 3.789 9.411 -0.0032 -0.3629 0.0130 64530TIP3 H1 3653 6.630 3.831 9.330 0.9752 -0.8784 0.0650 64530TIP3 H2 3654 6.639 3.701 9.406 -0.7076 -0.7046 0.6073 64531TIP3 OH2 3655 9.129 6.535 10.643 -0.4423 -0.1344 -0.1309 64531TIP3 H1 3656 9.182 6.459 10.619 0.5682 0.5455 -0.1203 64531TIP3 H2 3657 9.130 6.590 10.565 0.9890 1.0500 0.6861 64532TIP3 OH2 3658 10.682 9.183 11.552 -0.2131 0.4547 -0.0935 64532TIP3 H1 3659 10.594 9.184 11.516 0.2686 0.9585 -1.2741 64532TIP3 H2 3660 10.669 9.192 11.647 -1.4406 -0.0173 -0.1990 64533TIP3 OH2 3661 7.717 8.737 8.954 -0.3581 0.0088 0.2300 64533TIP3 H1 3662 7.653 8.791 8.907 1.0613 0.9560 -0.6812 64533TIP3 H2 3663 7.710 8.766 9.046 -0.0971 1.3046 -0.1309 64534TIP3 OH2 3664 4.531 5.798 11.509 0.3338 -0.2312 0.7612 64534TIP3 H1 3665 4.555 5.877 11.558 1.7282 -0.4736 0.5093 64534TIP3 H2 3666 4.504 5.831 11.424 -1.2430 0.1226 1.3582 64535TIP3 OH2 3667 1.200 7.946 7.918 -0.2763 -0.5037 -0.3136 64535TIP3 H1 3668 1.247 7.949 7.835 0.6962 -0.8131 0.2224 64535TIP3 H2 3669 1.267 7.956 7.985 -0.8511 -1.9040 0.5043 64536TIP3 OH2 3670 7.828 8.628 13.706 0.2801 -0.5509 0.5237 64536TIP3 H1 3671 7.793 8.606 13.793 0.0566 -0.9240 0.3443 64536TIP3 H2 3672 7.837 8.723 13.707 -2.0201 -0.2733 0.1232 64537TIP3 OH2 3673 1.128 11.140 12.334 -0.1397 0.2522 0.0610 64537TIP3 H1 3674 1.115 11.164 12.242 1.3152 1.3337 0.1122 64537TIP3 H2 3675 1.195 11.200 12.365 1.0603 -1.6092 1.2114 64538TIP3 OH2 3676 8.538 0.040 10.146 0.2228 0.2273 0.3642 64538TIP3 H1 3677 8.506 0.110 10.090 -0.6250 -0.3255 0.1343 64538TIP3 H2 3678 8.631 0.031 10.124 0.5027 1.6907 0.8610 64539TIP3 OH2 3679 10.084 1.769 9.269 0.2994 -0.2829 -0.4852 64539TIP3 H1 3680 10.120 1.841 9.217 0.8829 1.9149 2.6813 64539TIP3 H2 3681 9.991 1.788 9.275 0.4013 0.0614 0.0817 64540TIP3 OH2 3682 9.750 0.127 13.789 -0.3447 0.0703 -0.0563 64540TIP3 H1 3683 9.678 0.184 13.761 -1.1535 -0.5203 0.7655 64540TIP3 H2 3684 9.767 0.152 13.880 -0.6196 -0.8818 0.2736 64541TIP3 OH2 3685 3.355 3.215 11.346 0.6355 -0.1879 0.0020 64541TIP3 H1 3686 3.323 3.132 11.312 -1.8012 0.6679 0.0176 64541TIP3 H2 3687 3.368 3.270 11.269 4.3549 -1.1237 -0.2288 64542TIP3 OH2 3688 7.458 3.594 13.177 -0.0406 -0.5005 0.5064 64542TIP3 H1 3689 7.478 3.652 13.103 0.3727 0.2924 1.2184 64542TIP3 H2 3690 7.481 3.507 13.146 0.2328 -0.1646 -0.2646 64543TIP3 OH2 3691 11.280 0.332 11.459 0.0990 0.0537 -0.5132 64543TIP3 H1 3692 11.258 0.402 11.521 -1.6793 0.4156 -1.4869 64543TIP3 H2 3693 11.298 0.256 11.514 0.9664 0.9604 0.5163 64544TIP3 OH2 3694 1.094 11.446 8.977 -0.1369 -0.4729 -0.0309 64544TIP3 H1 3695 1.180 11.481 8.997 -0.3600 -1.2882 2.8010 64544TIP3 H2 3696 1.052 11.514 8.924 0.9476 1.6179 1.6499 64545TIP3 OH2 3697 0.989 2.537 14.762 -0.1303 0.1478 0.1064 64545TIP3 H1 3698 0.917 2.529 14.699 0.1178 1.0236 -0.3068 64545TIP3 H2 3699 0.949 2.577 14.839 -0.9187 -2.8212 1.3967 64546TIP3 OH2 3700 8.423 7.167 14.384 0.1055 0.3109 0.0069 64546TIP3 H1 3701 8.433 7.210 14.470 0.8445 -0.6820 0.4373 64546TIP3 H2 3702 8.423 7.240 14.322 1.0237 0.9823 0.7424 64547TIP3 OH2 3703 5.369 5.346 9.344 -0.1725 -0.5960 -0.3350 64547TIP3 H1 3704 5.402 5.275 9.289 -0.8750 -1.5041 0.3764 64547TIP3 H2 3705 5.336 5.301 9.422 -2.5679 0.2976 -0.7601 64548TIP3 OH2 3706 5.637 9.875 8.169 0.3375 0.1034 -0.5637 64548TIP3 H1 3707 5.701 9.881 8.239 -0.1018 -2.6846 0.2048 64548TIP3 H2 3708 5.688 9.845 8.093 1.1137 4.5256 -2.1073 64549TIP3 OH2 3709 5.554 4.029 9.707 0.0165 -0.0430 -0.9999 64549TIP3 H1 3710 5.537 4.055 9.798 1.1676 -2.2997 -0.0564 64549TIP3 H2 3711 5.473 4.049 9.661 -0.3064 1.9352 0.3051 64550TIP3 OH2 3712 1.259 4.468 9.228 -0.1742 -0.7021 -0.1819 64550TIP3 H1 3713 1.272 4.528 9.302 0.3495 -2.3610 1.1512 64550TIP3 H2 3714 1.284 4.519 9.151 1.5362 0.3859 1.0138 64551TIP3 OH2 3715 7.228 6.552 9.316 -0.0837 0.2672 0.3624 64551TIP3 H1 3716 7.149 6.498 9.321 -0.2854 0.6867 3.5050 64551TIP3 H2 3717 7.294 6.495 9.277 -1.6533 -0.3815 -1.5123 64552TIP3 OH2 3718 8.042 10.503 11.695 -0.0854 -0.0784 -0.0026 64552TIP3 H1 3719 8.081 10.439 11.754 2.0295 -0.1129 -1.3307 64552TIP3 H2 3720 8.054 10.587 11.739 2.4546 0.0310 -0.7280 64553TIP3 OH2 3721 1.846 4.918 11.271 -0.4160 -0.0331 -0.1227 64553TIP3 H1 3722 1.847 4.850 11.203 0.9364 -0.9536 0.7540 64553TIP3 H2 3723 1.912 4.889 11.334 -1.0698 1.2059 1.1847 64554TIP3 OH2 3724 3.253 9.284 9.966 0.2224 -0.0465 -0.0604 64554TIP3 H1 3725 3.255 9.209 10.026 0.3181 -0.1294 -0.1658 64554TIP3 H2 3726 3.343 9.288 9.932 0.1930 0.0614 -0.1219 64555TIP3 OH2 3727 10.058 7.962 13.799 -0.0757 -0.0907 -0.1802 64555TIP3 H1 3728 10.059 7.983 13.892 -1.0047 -1.8585 0.2810 64555TIP3 H2 3729 9.966 7.966 13.774 0.3465 2.7844 -1.6954 64556TIP3 OH2 3730 3.622 6.325 12.897 0.4729 -0.1099 0.2785 64556TIP3 H1 3731 3.686 6.367 12.840 1.0441 0.3563 1.2340 64556TIP3 H2 3732 3.558 6.394 12.917 0.1056 -0.3547 -0.0337 64557TIP3 OH2 3733 10.536 5.435 14.679 0.0526 0.2913 0.2489 64557TIP3 H1 3734 10.473 5.500 14.709 -0.5828 0.4727 -1.3766 64557TIP3 H2 3735 10.487 5.381 14.617 1.0069 -0.7424 0.3642 64558TIP3 OH2 3736 0.910 1.855 13.538 -0.2919 0.4249 0.0986 64558TIP3 H1 3737 0.929 1.949 13.535 0.5339 0.3352 1.6204 64558TIP3 H2 3738 0.914 1.833 13.631 -0.8913 -1.0511 -0.1972 64559TIP3 OH2 3739 9.627 4.042 14.057 -0.1725 0.1837 0.0333 64559TIP3 H1 3740 9.619 4.088 13.974 0.2999 -0.3311 -0.3044 64559TIP3 H2 3741 9.670 3.959 14.035 -0.0757 0.0238 0.7818 64560TIP3 OH2 3742 6.043 11.261 10.764 -0.1986 -0.2822 0.8144 64560TIP3 H1 3743 5.953 11.284 10.787 -0.4571 -0.3160 -0.1139 64560TIP3 H2 3744 6.095 11.336 10.793 -0.6786 0.2645 0.2860 64561TIP3 OH2 3745 10.743 9.352 11.806 0.2305 -0.7966 0.1554 64561TIP3 H1 3746 10.653 9.385 11.817 0.5537 0.2721 -0.3054 64561TIP3 H2 3747 10.798 9.430 11.812 1.1313 -1.4413 0.3757 64562TIP3 OH2 3748 6.057 5.608 15.148 -0.6237 0.2129 -0.1992 64562TIP3 H1 3749 5.984 5.656 15.185 -0.5635 0.0235 0.1760 64562TIP3 H2 3750 6.092 5.665 15.079 -1.0376 0.3602 -0.2901 64563TIP3 OH2 3751 0.082 9.402 11.021 -0.6355 -0.2574 0.0893 64563TIP3 H1 3752 0.026 9.473 11.054 -2.9310 -1.6566 -0.5899 64563TIP3 H2 3753 0.029 9.359 10.954 1.1088 -1.9731 -0.2689 64564TIP3 OH2 3754 5.486 9.591 12.073 -0.3925 -0.7460 -1.3036 64564TIP3 H1 3755 5.417 9.580 12.138 -0.1113 -0.1938 -0.9095 64564TIP3 H2 3756 5.493 9.686 12.060 1.4768 -0.6571 -0.0428 64565TIP3 OH2 3757 0.682 0.592 10.694 -0.3856 0.0539 0.5694 64565TIP3 H1 3758 0.748 0.632 10.638 -1.8997 0.5513 -0.9724 64565TIP3 H2 3759 0.691 0.498 10.678 0.5809 0.0383 1.1420 64566TIP3 OH2 3760 8.339 9.610 13.596 -0.4916 -0.0831 -0.2792 64566TIP3 H1 3761 8.324 9.665 13.673 -2.4744 -0.1583 -0.5629 64566TIP3 H2 3762 8.283 9.648 13.528 1.0034 -0.1788 -1.6507 64567TIP3 OH2 3763 2.555 2.796 12.707 0.1246 0.3128 0.2885 64567TIP3 H1 3764 2.493 2.782 12.778 0.4965 -3.9549 0.0536 64567TIP3 H2 3765 2.501 2.827 12.634 -1.0978 0.1850 1.1059 64568TIP3 OH2 3766 8.192 10.259 13.640 -0.3666 -0.0413 0.2211 64568TIP3 H1 3767 8.284 10.257 13.613 -0.1150 1.4638 0.8618 64568TIP3 H2 3768 8.143 10.247 13.558 0.4072 0.8378 -0.4010 64569TIP3 OH2 3769 4.801 11.532 13.886 0.2666 -0.1867 0.2604 64569TIP3 H1 3770 4.771 11.513 13.975 -0.5472 0.1335 0.0630 64569TIP3 H2 3771 4.819 11.625 13.886 -2.0301 0.3364 -0.5210 64570TIP3 OH2 3772 6.117 8.125 11.826 0.1280 -0.0354 0.4141 64570TIP3 H1 3773 6.052 8.195 11.832 1.9142 1.7367 0.4736 64570TIP3 H2 3774 6.147 8.114 11.916 0.2114 -0.5307 0.3262 64571TIP3 OH2 3775 2.133 0.298 8.317 -0.1253 0.5480 -0.0822 64571TIP3 H1 3776 2.137 0.211 8.356 -1.1293 -0.0330 -1.2067 64571TIP3 H2 3777 2.130 0.358 8.392 1.6135 -0.2854 0.7193 64572TIP3 OH2 3778 0.295 10.907 14.876 -0.3051 -0.0993 0.0844 64572TIP3 H1 3779 0.223 10.845 14.859 -0.2673 -0.5996 1.5547 64572TIP3 H2 3780 0.263 10.962 14.947 0.6915 -0.2054 0.6355 64573TIP3 OH2 3781 10.296 11.250 12.434 -0.0064 -0.7002 -0.5428 64573TIP3 H1 3782 10.279 11.248 12.340 0.5683 -0.5757 -0.6536 64573TIP3 H2 3783 10.381 11.293 12.442 -0.9545 1.1653 0.1556 64574TIP3 OH2 3784 8.489 7.572 13.719 -0.1099 -0.3129 0.1357 64574TIP3 H1 3785 8.524 7.604 13.636 1.3893 0.2963 0.9551 64574TIP3 H2 3786 8.465 7.481 13.702 -0.2366 -0.0707 -1.0586 64575TIP3 OH2 3787 7.194 9.068 13.040 1.0652 0.6667 0.3672 64575TIP3 H1 3788 7.191 9.118 13.121 -0.4905 -1.2420 1.5788 64575TIP3 H2 3789 7.237 8.985 13.065 0.7244 0.1267 -0.7858 64576TIP3 OH2 3790 0.588 1.087 12.440 -0.1335 0.1021 0.3578 64576TIP3 H1 3791 0.540 1.164 12.471 0.9642 0.4593 1.2085 64576TIP3 H2 3792 0.585 1.095 12.344 0.1983 1.3600 0.4321 64577TIP3 OH2 3793 4.871 10.804 13.361 0.0598 -0.0716 0.2821 64577TIP3 H1 3794 4.955 10.765 13.383 -0.6015 -2.5709 -1.1883 64577TIP3 H2 3795 4.806 10.744 13.397 -1.0627 0.7080 -0.3739 64578TIP3 OH2 3796 4.636 9.085 14.630 -0.2471 -0.2004 0.6538 64578TIP3 H1 3797 4.659 9.038 14.550 2.2478 -0.0091 1.1553 64578TIP3 H2 3798 4.576 9.153 14.602 -1.1394 -1.4631 -0.6623 64579TIP3 OH2 3799 0.969 7.681 9.819 0.0151 0.0953 0.4802 64579TIP3 H1 3800 0.973 7.764 9.867 0.5207 1.4497 -1.7358 64579TIP3 H2 3801 0.987 7.706 9.728 -1.6807 -2.1931 -0.5665 64580TIP3 OH2 3802 7.755 1.225 13.693 0.1737 -0.4739 -0.4529 64580TIP3 H1 3803 7.715 1.253 13.610 0.3021 1.5748 0.1164 64580TIP3 H2 3804 7.839 1.189 13.668 -0.3290 -1.0837 -1.3214 64581TIP3 OH2 3805 1.588 4.845 10.925 0.3302 -0.0124 -0.1914 64581TIP3 H1 3806 1.678 4.830 10.897 0.2062 0.7339 -1.0289 64581TIP3 H2 3807 1.576 4.787 11.001 0.8673 -1.6337 -1.2983 64582TIP3 OH2 3808 0.905 9.728 12.158 -0.3407 -0.1645 -0.1070 64582TIP3 H1 3809 0.993 9.717 12.193 0.4762 0.2537 -1.8771 64582TIP3 H2 3810 0.911 9.694 12.069 -1.8763 0.2109 -0.3785 64583TIP3 OH2 3811 6.012 0.930 10.704 -0.1337 -0.7257 0.3008 64583TIP3 H1 3812 6.042 0.970 10.623 0.1659 -0.4491 0.5453 64583TIP3 H2 3813 5.973 1.001 10.754 -0.6040 -0.9579 0.2665 64584TIP3 OH2 3814 7.870 1.166 12.864 0.4145 0.0310 -0.0814 64584TIP3 H1 3815 7.927 1.089 12.865 -0.7467 -0.8580 -0.0618 64584TIP3 H2 3816 7.924 1.235 12.825 1.9343 -0.4139 1.1347 64585TIP3 OH2 3817 2.684 8.092 12.405 -0.0597 -0.2297 0.5755 64585TIP3 H1 3818 2.653 8.073 12.317 -3.5313 2.9103 0.8575 64585TIP3 H2 3819 2.659 8.015 12.456 -0.2558 -1.0528 -0.7266 64586TIP3 OH2 3820 3.028 10.478 14.288 -0.3636 0.3732 0.1604 64586TIP3 H1 3821 2.971 10.419 14.239 0.2764 -0.0321 -0.1083 64586TIP3 H2 3822 3.114 10.435 14.287 0.4227 1.8662 -1.0560 64587TIP3 OH2 3823 1.881 5.140 12.518 0.1962 -0.4162 -0.5711 64587TIP3 H1 3824 1.960 5.187 12.544 0.2691 -0.7078 -0.2697 64587TIP3 H2 3825 1.851 5.186 12.439 0.5596 -0.1908 -0.5792 64588TIP3 OH2 3826 2.937 6.650 14.482 0.3681 0.4078 -0.3667 64588TIP3 H1 3827 3.032 6.654 14.493 0.4293 -0.3276 -0.5744 64588TIP3 H2 3828 2.907 6.738 14.503 0.9434 0.2604 1.2383 64589TIP3 OH2 3829 6.383 4.171 8.758 -0.1947 0.1952 0.3418 64589TIP3 H1 3830 6.324 4.205 8.691 0.2308 1.0805 0.3995 64589TIP3 H2 3831 6.471 4.184 8.721 0.1041 1.6802 1.4764 64590TIP3 OH2 3832 11.157 10.316 13.671 0.0135 -0.4759 -0.0768 64590TIP3 H1 3833 11.250 10.337 13.670 0.0464 -0.5643 -1.9303 64590TIP3 H2 3834 11.152 10.230 13.713 0.5508 0.2599 1.5900 64591TIP3 OH2 3835 1.415 0.581 11.847 -0.3456 -0.5272 -0.2883 64591TIP3 H1 3836 1.329 0.603 11.811 0.3942 1.2680 -1.0530 64591TIP3 H2 3837 1.397 0.558 11.938 -1.3698 2.6121 0.4064 64592TIP3 OH2 3838 11.580 8.336 14.941 -0.5699 1.0664 -0.0502 64592TIP3 H1 3839 11.511 8.389 14.902 -1.6947 -0.0584 0.3351 64592TIP3 H2 3840 11.546 8.247 14.939 1.1667 0.3664 -0.4771 64593TIP3 OH2 3841 4.307 10.532 14.805 -0.2067 0.4752 -0.3687 64593TIP3 H1 3842 4.300 10.611 14.859 1.6922 -0.2247 1.0275 64593TIP3 H2 3843 4.292 10.460 14.867 1.0286 -0.3270 -0.9743 64594TIP3 OH2 3844 5.940 8.564 14.623 -0.4825 -0.1120 0.8073 64594TIP3 H1 3845 5.906 8.527 14.541 1.4310 -0.2504 0.0189 64594TIP3 H2 3846 6.008 8.502 14.651 -0.5777 0.3327 2.1004 64595TIP3 OH2 3847 4.952 0.635 13.690 0.3047 -0.4055 -0.1153 64595TIP3 H1 3848 5.015 0.663 13.756 1.4691 -0.6090 -1.0996 64595TIP3 H2 3849 4.922 0.549 13.720 0.5665 -0.3449 0.3263 64596TIP3 OH2 3850 11.449 5.856 13.032 -0.9529 -0.1857 0.3778 64596TIP3 H1 3851 11.393 5.855 13.110 0.4271 -1.3249 1.3990 64596TIP3 H2 3852 11.479 5.765 13.023 0.0820 0.2356 -0.6146 64597TIP3 OH2 3853 7.532 4.676 11.011 -0.0568 0.7442 0.4426 64597TIP3 H1 3854 7.494 4.762 11.026 -2.3086 0.5674 -3.1799 64597TIP3 H2 3855 7.481 4.617 11.068 -1.0866 1.3260 0.1396 64598TIP3 OH2 3856 1.412 3.943 8.494 0.3424 -0.0026 -0.7175 64598TIP3 H1 3857 1.353 3.868 8.508 -0.6257 0.7926 -0.4035 64598TIP3 H2 3858 1.431 3.941 8.400 -0.2948 -0.1935 -0.8473 64599TIP3 OH2 3859 7.390 6.235 11.907 -0.0306 -0.0547 -0.3195 64599TIP3 H1 3860 7.315 6.284 11.942 -0.8204 -1.2254 -0.3505 64599TIP3 H2 3861 7.416 6.177 11.978 -0.9509 -1.6717 -1.2597 64600TIP3 OH2 3862 4.221 5.406 11.555 -0.5845 -0.6604 -0.3452 64600TIP3 H1 3863 4.128 5.383 11.550 -0.6682 -0.4519 0.1332 64600TIP3 H2 3864 4.235 5.469 11.485 -0.8277 -0.6240 -0.3613 64601TIP3 OH2 3865 8.372 0.217 11.201 0.6105 0.1039 -0.6795 64601TIP3 H1 3866 8.388 0.123 11.198 0.9474 0.1827 -1.3903 64601TIP3 H2 3867 8.448 0.257 11.158 0.0697 0.6520 -1.1491 64602TIP3 OH2 3868 1.845 7.003 9.793 0.3117 0.4575 -0.0080 64602TIP3 H1 3869 1.839 6.961 9.879 0.1518 -0.5523 -0.4869 64602TIP3 H2 3870 1.891 7.085 9.809 -0.2464 0.5721 1.1354 64603TIP3 OH2 3871 4.357 2.000 13.895 -0.5369 -0.8024 -0.3952 64603TIP3 H1 3872 4.341 2.020 13.987 -0.7290 -0.0426 -0.5831 64603TIP3 H2 3873 4.280 1.949 13.868 0.4666 -2.8218 0.3685 64604TIP3 OH2 3874 9.865 1.034 11.628 0.2927 -0.3844 -0.1992 64604TIP3 H1 3875 9.891 1.011 11.717 0.4661 -0.2416 -0.2141 64604TIP3 H2 3876 9.910 1.116 11.610 0.5906 -0.6268 -0.5721 64605TIP3 OH2 3877 11.433 5.870 8.669 -0.3004 -0.1539 -0.2222 64605TIP3 H1 3878 11.420 5.787 8.623 -1.9538 -1.4030 2.2747 64605TIP3 H2 3879 11.346 5.893 8.703 0.7191 0.7655 2.0103 64606TIP3 OH2 3880 9.138 0.460 13.500 1.0773 -0.3396 -0.1016 64606TIP3 H1 3881 9.209 0.524 13.490 0.0783 0.5684 -1.9263 64606TIP3 H2 3882 9.121 0.459 13.594 1.1199 2.1395 0.0224 64607TIP3 OH2 3883 5.801 9.917 10.387 -0.4952 -0.2155 -0.0947 64607TIP3 H1 3884 5.776 9.859 10.459 -0.6239 0.8122 0.7040 64607TIP3 H2 3885 5.720 9.928 10.336 -0.5377 -0.5187 -0.0922 64608TIP3 OH2 3886 9.974 5.841 14.635 -0.1924 -0.3978 0.1100 64608TIP3 H1 3887 10.002 5.902 14.703 -1.0781 1.6934 -1.2853 64608TIP3 H2 3888 10.051 5.831 14.579 -0.6348 1.2125 -0.8444 64609TIP3 OH2 3889 10.380 6.274 12.662 0.0498 -1.3355 0.3437 64609TIP3 H1 3890 10.370 6.274 12.567 0.5403 -0.3302 0.2793 64609TIP3 H2 3891 10.317 6.209 12.693 -4.0782 1.9437 -0.2914 64610TIP3 OH2 3892 2.393 0.378 13.601 0.0996 -0.6885 0.2779 64610TIP3 H1 3893 2.413 0.340 13.686 0.1714 0.2473 0.6950 64610TIP3 H2 3894 2.478 0.405 13.565 0.2926 -2.6873 -0.9139 64611TIP3 OH2 3895 9.739 4.425 15.290 -0.0791 0.0808 0.3105 64611TIP3 H1 3896 9.706 4.342 15.255 0.0245 -0.2062 0.8950 64611TIP3 H2 3897 9.820 4.440 15.242 -0.5377 0.2844 -0.4169 64612TIP3 OH2 3898 8.245 8.559 10.431 0.5926 0.5383 0.5382 64612TIP3 H1 3899 8.215 8.526 10.515 -0.9684 -0.0712 -0.2062 64612TIP3 H2 3900 8.187 8.633 10.412 -1.6161 -1.5477 -1.6008 64613TIP3 OH2 3901 6.415 6.173 12.358 -0.1911 -0.4651 0.2116 64613TIP3 H1 3902 6.365 6.252 12.340 -0.7737 -1.0382 -0.7946 64613TIP3 H2 3903 6.421 6.129 12.273 -0.5280 -1.8604 0.8775 64614TIP3 OH2 3904 1.361 6.513 11.920 0.2847 0.5957 0.4725 64614TIP3 H1 3905 1.335 6.428 11.884 -0.5214 1.6426 -1.6015 64614TIP3 H2 3906 1.456 6.512 11.917 0.2703 0.5523 -1.7043 64615TIP3 OH2 3907 10.127 6.380 10.852 0.2727 -0.0119 -0.4013 64615TIP3 H1 3908 10.140 6.414 10.764 -0.8987 -0.9837 -0.9829 64615TIP3 H2 3909 10.213 6.345 10.877 0.7194 0.6557 -0.9782 64616TIP3 OH2 3910 2.938 6.852 11.329 -0.1397 -0.2165 -0.0324 64616TIP3 H1 3911 2.956 6.945 11.317 -0.4047 0.1780 2.1588 64616TIP3 H2 3912 3.025 6.812 11.342 0.0971 -0.5561 -2.2679 64617TIP3 OH2 3913 1.553 8.761 10.947 0.1077 -0.1952 0.2371 64617TIP3 H1 3914 1.616 8.780 11.016 -1.8432 0.3898 1.9719 64617TIP3 H2 3915 1.526 8.670 10.964 -0.9862 0.2164 0.8097 64618TIP3 OH2 3916 9.563 5.679 13.006 -0.4932 0.1504 0.0504 64618TIP3 H1 3917 9.489 5.620 13.017 0.3864 -0.7745 1.3120 64618TIP3 H2 3918 9.639 5.620 13.001 0.4304 1.1712 1.5324 64619TIP3 OH2 3919 0.219 0.956 7.472 0.4775 0.4256 -0.4544 64619TIP3 H1 3920 0.235 0.892 7.542 -1.8403 -0.9760 -1.0800 64619TIP3 H2 3921 0.281 1.027 7.489 1.0285 -0.5658 2.1064 64620TIP3 OH2 3922 10.767 2.866 8.306 0.1973 -0.1006 0.1504 64620TIP3 H1 3923 10.859 2.866 8.331 0.5111 -0.8367 -0.9134 64620TIP3 H2 3924 10.763 2.920 8.227 -0.0243 -1.1480 -0.5835 64621TIP3 OH2 3925 0.922 0.616 10.305 0.0513 -0.3347 -0.4480 64621TIP3 H1 3926 0.833 0.610 10.340 -0.2552 1.7355 -0.7274 64621TIP3 H2 3927 0.977 0.639 10.380 -0.0800 0.8101 -0.6731 64622TIP3 OH2 3928 3.393 7.185 8.097 0.4221 0.0360 -0.5419 64622TIP3 H1 3929 3.308 7.215 8.129 0.6499 0.7405 -0.5691 64622TIP3 H2 3930 3.377 7.096 8.065 -0.4590 0.4095 -1.1763 64623TIP3 OH2 3931 6.301 1.668 14.389 -0.0750 -0.2831 0.5202 64623TIP3 H1 3932 6.277 1.677 14.482 0.8521 1.6692 0.6188 64623TIP3 H2 3933 6.237 1.721 14.342 1.9103 2.3051 0.5016 64624TIP3 OH2 3934 5.694 8.478 13.630 -0.6894 0.2336 -0.2785 64624TIP3 H1 3935 5.779 8.434 13.621 -0.2808 0.6862 1.1675 64624TIP3 H2 3936 5.643 8.420 13.687 -0.1543 1.5598 1.6308 64625TIP3 OH2 3937 3.697 0.864 11.236 0.1256 0.2149 0.2460 64625TIP3 H1 3938 3.713 0.789 11.179 -1.9098 0.0797 -0.2284 64625TIP3 H2 3939 3.605 0.855 11.261 -0.6245 3.2958 -0.9889 64626TIP3 OH2 3940 7.403 3.319 11.293 -0.6201 0.3756 0.0261 64626TIP3 H1 3941 7.367 3.298 11.379 -0.6776 0.6611 0.0724 64626TIP3 H2 3942 7.355 3.396 11.264 -0.8243 0.0903 -0.4081 64627TIP3 OH2 3943 8.303 3.100 8.694 0.0152 -0.2302 0.2411 64627TIP3 H1 3944 8.332 3.182 8.734 0.7056 -0.3793 0.0564 64627TIP3 H2 3945 8.371 3.037 8.717 0.6868 -0.2098 -1.5501 64628TIP3 OH2 3946 0.133 6.703 13.512 -0.3907 0.7243 0.2361 64628TIP3 H1 3947 0.094 6.780 13.555 -0.0457 1.1284 -0.1611 64628TIP3 H2 3948 0.173 6.738 13.432 -0.1117 0.1496 0.1197 64629TIP3 OH2 3949 3.366 5.107 10.289 -0.5964 -0.8836 0.5667 64629TIP3 H1 3950 3.364 5.031 10.231 -0.5558 -1.3631 1.1801 64629TIP3 H2 3951 3.459 5.128 10.299 -0.6150 -0.6616 0.2836 64630TIP3 OH2 3952 6.221 3.307 13.288 0.3650 -0.3518 0.3908 64630TIP3 H1 3953 6.204 3.265 13.372 0.1078 2.1793 1.7006 64630TIP3 H2 3954 6.143 3.290 13.235 0.3314 -1.5616 0.8079 64631TIP3 OH2 3955 11.058 8.741 12.656 -0.2878 -0.2723 1.1103 64631TIP3 H1 3956 11.060 8.647 12.639 -0.3791 0.1133 -1.3632 64631TIP3 H2 3957 10.992 8.751 12.725 -0.8935 -1.9344 0.8262 64632TIP3 OH2 3958 9.555 5.214 12.257 0.8627 0.1091 -0.2231 64632TIP3 H1 3959 9.551 5.138 12.199 2.1207 -0.7943 0.8195 64632TIP3 H2 3960 9.514 5.184 12.338 -1.0432 1.4181 -0.6368 64633TIP3 OH2 3961 0.555 1.528 8.583 -0.1024 0.3584 0.2491 64633TIP3 H1 3962 0.618 1.515 8.654 -0.5850 1.8902 0.9884 64633TIP3 H2 3963 0.493 1.455 8.592 0.1237 0.2622 1.0821 64634TIP3 OH2 3964 0.577 4.087 11.746 0.3442 -0.3105 0.8985 64634TIP3 H1 3965 0.523 4.066 11.822 -0.6424 0.5469 0.4541 64634TIP3 H2 3966 0.519 4.076 11.671 0.8374 0.4499 0.3962 64635TIP3 OH2 3967 5.899 4.244 14.295 0.0218 -0.3879 -0.1468 64635TIP3 H1 3968 5.958 4.220 14.224 0.2213 2.2617 -0.9797 64635TIP3 H2 3969 5.811 4.237 14.258 0.0391 -0.4053 -0.1834 64636TIP3 OH2 3970 10.704 7.571 13.546 0.1041 0.0690 -0.2165 64636TIP3 H1 3971 10.714 7.476 13.546 1.4184 0.1996 -0.2290 64636TIP3 H2 3972 10.613 7.585 13.574 -0.6445 -1.2282 -1.8524 64637TIP3 OH2 3973 11.421 11.237 13.192 0.7320 -0.1008 0.0629 64637TIP3 H1 3974 11.407 11.243 13.098 -0.5995 -0.8738 0.1807 64637TIP3 H2 3975 11.448 11.325 13.218 1.1559 0.1138 -1.0375 64638TIP3 OH2 3976 7.433 8.517 8.981 -0.3154 0.3388 -0.3391 64638TIP3 H1 3977 7.410 8.424 8.990 -0.1900 0.3666 0.3438 64638TIP3 H2 3978 7.366 8.552 8.922 -0.4928 -0.1375 -0.4316 64639TIP3 OH2 3979 8.607 9.662 10.364 0.6100 0.2586 0.1541 64639TIP3 H1 3980 8.610 9.757 10.350 0.9799 0.2372 0.0787 64639TIP3 H2 3981 8.688 9.629 10.324 -0.0459 -0.2257 -0.8321 64640TIP3 OH2 3982 7.088 2.608 12.546 -0.0572 -0.1078 0.2464 64640TIP3 H1 3983 7.088 2.591 12.640 1.2742 -2.4090 -0.1040 64640TIP3 H2 3984 7.002 2.578 12.515 -0.4789 0.6149 0.6874 64641TIP3 OH2 3985 10.995 9.053 14.682 0.0995 0.1334 -0.2113 64641TIP3 H1 3986 11.071 9.069 14.626 1.2767 1.0774 1.5383 64641TIP3 H2 3987 11.030 9.057 14.771 -2.0855 1.1554 0.6914 64642TIP3 OH2 3988 9.756 10.744 9.491 0.4122 0.1153 0.2460 64642TIP3 H1 3989 9.724 10.724 9.579 0.2304 -1.5197 -0.1597 64642TIP3 H2 3990 9.845 10.776 9.505 0.5119 -0.4577 1.0203 64643TIP3 OH2 3991 8.659 9.981 7.454 -0.3154 0.2385 0.3242 64643TIP3 H1 3992 8.639 9.974 7.361 1.9381 0.5981 -0.2509 64643TIP3 H2 3993 8.704 9.900 7.476 -1.3498 -0.1044 1.2831 64644TIP3 OH2 3994 11.297 3.767 14.703 0.0951 -0.5065 0.1754 64644TIP3 H1 3995 11.382 3.795 14.737 -1.0532 1.8705 1.3056 64644TIP3 H2 3996 11.270 3.696 14.760 0.5253 -0.0497 0.9679 64645TIP3 OH2 3997 10.344 11.272 15.404 0.1963 -0.0623 0.5584 64645TIP3 H1 3998 10.306 11.225 15.329 1.0809 -1.0987 0.7352 64645TIP3 H2 3999 10.431 11.234 15.413 -0.0253 -0.1993 2.3311 64646TIP3 OH2 4000 6.544 8.450 13.946 -0.0519 -0.1781 -0.0228 64646TIP3 H1 4001 6.536 8.439 13.852 1.5545 -0.1283 -0.1863 64646TIP3 H2 4002 6.580 8.366 13.977 2.4428 0.8444 0.0794 64647TIP3 OH2 4003 2.448 6.993 10.060 0.5005 0.7160 -0.3547 64647TIP3 H1 4004 2.393 7.024 9.988 -1.1014 0.8967 0.8927 64647TIP3 H2 4005 2.414 6.905 10.079 0.1516 1.0950 0.8712 64648TIP3 OH2 4006 0.933 5.494 13.546 -0.2923 -0.2418 0.4322 64648TIP3 H1 4007 1.008 5.552 13.539 0.0534 -0.6623 0.6033 64648TIP3 H2 4008 0.863 5.549 13.581 0.2822 -0.1336 1.4549 64649TIP3 OH2 4009 8.618 4.089 14.589 -0.4824 0.4502 -0.2233 64649TIP3 H1 4010 8.557 4.092 14.515 -1.6176 0.2283 0.6702 64649TIP3 H2 4011 8.691 4.037 14.558 -1.7970 -1.2638 -0.6099 64650TIP3 OH2 4012 1.921 7.586 9.224 0.1884 -0.1733 -0.1788 64650TIP3 H1 4013 1.972 7.629 9.293 -0.1122 2.3635 -1.4103 64650TIP3 H2 4014 1.986 7.554 9.162 0.3968 -1.0548 0.4720 64651TIP3 OH2 4015 9.075 6.570 13.039 -0.2889 -0.4155 -0.7122 64651TIP3 H1 4016 9.110 6.641 12.986 1.0360 -0.3010 0.2841 64651TIP3 H2 4017 8.980 6.581 13.034 -0.1018 1.5072 -0.4544 64652TIP3 OH2 4018 5.899 7.787 7.588 0.0447 0.2480 0.0745 64652TIP3 H1 4019 5.986 7.783 7.549 0.2393 -0.2663 0.5472 64652TIP3 H2 4020 5.849 7.845 7.530 1.4388 2.8099 1.2504 64653TIP3 OH2 4021 7.177 8.591 15.571 0.2548 -0.4279 -0.1224 64653TIP3 H1 4022 7.257 8.599 15.623 0.1674 0.7134 -0.1494 64653TIP3 H2 4023 7.209 8.574 15.482 0.4300 -1.1227 0.0629 64654TIP3 OH2 4024 9.372 7.727 14.500 -0.2420 0.4407 0.2117 64654TIP3 H1 4025 9.422 7.646 14.500 -0.0478 0.4114 -3.0726 64654TIP3 H2 4026 9.426 7.790 14.548 0.7996 -0.7292 0.6062 64655TIP3 OH2 4027 4.782 2.794 7.960 0.4272 0.7489 0.1989 64655TIP3 H1 4028 4.701 2.814 8.006 -0.4631 -0.8364 -0.5802 64655TIP3 H2 4029 4.780 2.849 7.882 -0.5165 -0.1257 -0.4177 64656TIP3 OH2 4030 10.029 4.081 14.147 -0.3601 1.0948 0.7686 64656TIP3 H1 4031 10.019 4.115 14.235 -2.8153 -1.2485 1.5372 64656TIP3 H2 4032 10.115 4.039 14.146 0.1001 1.9954 1.6977 64657TIP3 OH2 4033 5.828 6.052 9.185 0.8885 0.3516 -0.0908 64657TIP3 H1 4034 5.786 6.107 9.119 -1.4511 -1.6648 -0.4335 64657TIP3 H2 4035 5.870 5.982 9.135 1.5693 0.3575 0.4546 64658TIP3 OH2 4036 10.718 7.455 13.246 0.0337 0.5116 0.4393 64658TIP3 H1 4037 10.698 7.374 13.200 2.2125 -0.2771 0.7454 64658TIP3 H2 4038 10.647 7.465 13.310 -0.6940 -0.7138 -0.1443 64659TIP3 OH2 4039 2.095 10.551 14.194 0.2807 -0.0082 0.9368 64659TIP3 H1 4040 2.011 10.588 14.219 0.2013 -0.4141 1.2946 64659TIP3 H2 4041 2.159 10.618 14.216 0.0263 0.4176 0.3919 64660TIP3 OH2 4042 5.806 6.985 13.037 -0.4439 0.1398 -0.1993 64660TIP3 H1 4043 5.878 6.930 13.006 -1.1532 0.4273 -2.4842 64660TIP3 H2 4044 5.759 6.928 13.099 1.0358 -0.4494 0.4360 64661TIP3 OH2 4045 5.967 10.583 13.215 -0.4888 0.3041 -0.0483 64661TIP3 H1 4046 6.023 10.552 13.286 0.4632 0.4171 -0.7332 64661TIP3 H2 4047 5.968 10.678 13.224 -2.0326 0.2516 1.0158 64662TIP3 OH2 4048 8.283 7.550 10.295 0.4030 -0.2582 -0.2293 64662TIP3 H1 4049 8.231 7.630 10.295 0.1510 -0.4171 -0.0449 64662TIP3 H2 4050 8.288 7.525 10.388 -1.3785 -1.6213 -0.4269 64663TIP3 OH2 4051 3.272 6.422 12.584 -0.0624 0.3235 0.0642 64663TIP3 H1 4052 3.287 6.496 12.642 1.0029 1.6925 -1.8610 64663TIP3 H2 4053 3.241 6.352 12.642 -0.8707 2.1616 1.9734 64664TIP3 OH2 4054 10.346 8.741 9.186 -0.3266 0.3946 -0.2332 64664TIP3 H1 4055 10.301 8.801 9.246 1.8611 0.1433 1.8076 64664TIP3 H2 4056 10.434 8.777 9.178 0.0838 -0.8190 -1.5909 64665TIP3 OH2 4057 3.518 1.786 11.622 -0.0068 0.9372 -0.0832 64665TIP3 H1 4058 3.454 1.716 11.638 -2.1778 2.6406 -0.8086 64665TIP3 H2 4059 3.475 1.866 11.652 0.6728 2.5360 -2.9564 64666TIP3 OH2 4060 11.116 6.069 13.540 -0.0749 -0.4000 0.1527 64666TIP3 H1 4061 11.032 6.114 13.529 -0.2862 -0.5245 1.0988 64666TIP3 H2 4062 11.092 5.983 13.575 0.5034 0.0293 1.6891 64667TIP3 OH2 4063 3.758 7.261 12.093 -0.1738 0.2022 0.4178 64667TIP3 H1 4064 3.751 7.196 12.163 -0.1886 1.4825 1.6521 64667TIP3 H2 4065 3.820 7.223 12.031 -0.5429 -1.1806 0.8612 64668TIP3 OH2 4066 8.213 5.104 13.307 0.0732 0.2354 0.2348 64668TIP3 H1 4067 8.167 5.084 13.389 1.7007 -0.4906 0.9969 64668TIP3 H2 4068 8.153 5.074 13.238 -0.1832 -1.6160 1.2220 64669TIP3 OH2 4069 2.214 5.566 9.047 0.1336 0.3093 -0.5669 64669TIP3 H1 4070 2.124 5.581 9.076 0.0164 0.7598 -1.1364 64669TIP3 H2 4071 2.228 5.631 8.978 1.1582 0.7587 0.0420 64670TIP3 OH2 4072 5.375 5.022 14.847 0.1381 -0.2723 -0.2064 64670TIP3 H1 4073 5.415 5.026 14.760 0.8906 0.6647 0.1649 64670TIP3 H2 4074 5.436 4.968 14.899 0.1888 -0.0297 -0.0126 64671TIP3 OH2 4075 9.755 9.064 13.687 -0.2674 0.2187 0.1974 64671TIP3 H1 4076 9.710 9.140 13.724 -1.5339 0.6524 -2.0835 64671TIP3 H2 4077 9.845 9.073 13.717 -0.8200 1.5028 1.6199 64672TIP3 OH2 4078 5.640 5.219 13.551 -0.3879 0.1867 -0.2758 64672TIP3 H1 4079 5.694 5.298 13.561 -0.7192 0.8080 -2.6571 64672TIP3 H2 4080 5.690 5.150 13.593 0.5722 1.4129 0.6721 64673TIP3 OH2 4081 8.484 1.517 10.652 -0.4858 0.0544 -0.4466 64673TIP3 H1 4082 8.481 1.524 10.557 -0.8803 0.3122 -0.4160 64673TIP3 H2 4083 8.558 1.572 10.678 0.5977 -1.2264 -0.7128 64674TIP3 OH2 4084 3.429 0.262 14.672 -0.1718 0.0724 -0.5863 64674TIP3 H1 4085 3.487 0.334 14.647 -0.3459 0.2036 -0.6154 64674TIP3 H2 4086 3.408 0.279 14.764 -0.5718 0.3104 -0.7165 64675TIP3 OH2 4087 5.569 6.960 11.463 -0.1650 -0.0118 -0.0131 64675TIP3 H1 4088 5.655 7.000 11.450 0.3911 -0.3854 2.1339 64675TIP3 H2 4089 5.516 6.992 11.389 1.4167 1.2945 -0.6446 64676TIP3 OH2 4090 3.848 0.549 9.993 0.2968 0.2251 0.0816 64676TIP3 H1 4091 3.864 0.633 10.037 0.0173 0.1995 0.2334 64676TIP3 H2 4092 3.770 0.565 9.940 1.3816 0.6688 -1.4767 64677TIP3 OH2 4093 10.115 6.766 12.706 0.1655 0.0054 0.1582 64677TIP3 H1 4094 10.045 6.831 12.698 -0.6487 -0.9814 -1.0255 64677TIP3 H2 4095 10.187 6.801 12.653 -0.4971 -0.3103 -0.9968 64678TIP3 OH2 4096 7.837 11.467 13.744 -0.0105 -0.5294 -0.0441 64678TIP3 H1 4097 7.846 11.372 13.745 0.7257 -0.4957 -1.0424 64678TIP3 H2 4098 7.859 11.492 13.654 -0.7106 0.5416 0.0563 64679TIP3 OH2 4099 2.210 7.926 13.874 0.5748 -0.2504 -0.5577 64679TIP3 H1 4100 2.141 7.966 13.927 -0.3725 -0.6628 -1.4492 64679TIP3 H2 4101 2.164 7.885 13.801 1.6254 -1.8725 -0.3641 64680TIP3 OH2 4102 2.630 8.710 13.953 -0.6618 0.1024 0.0049 64680TIP3 H1 4103 2.537 8.728 13.942 -0.6357 0.7820 0.7902 64680TIP3 H2 4104 2.634 8.647 14.025 -0.5208 -0.0363 -0.1231 64681TIP3 OH2 4105 6.671 9.263 9.755 0.4213 0.1100 0.2367 64681TIP3 H1 4106 6.608 9.194 9.730 -0.6674 0.8965 0.7180 64681TIP3 H2 4107 6.616 9.339 9.775 1.5114 0.6803 1.1677 64682TIP3 OH2 4108 4.097 9.630 14.365 0.2512 0.0647 -0.1696 64682TIP3 H1 4109 4.103 9.682 14.285 -0.1408 -0.9164 -0.8668 64682TIP3 H2 4110 4.067 9.544 14.335 1.0087 -0.6093 0.9198 64683TIP3 OH2 4111 3.028 1.920 10.391 0.2313 0.0915 -0.2963 64683TIP3 H1 4112 3.095 1.973 10.349 1.5235 -1.8654 -0.8398 64683TIP3 H2 4113 3.022 1.841 10.337 -1.1845 -0.6001 0.7956 64684TIP3 OH2 4114 5.700 5.397 10.478 0.1511 -0.0114 -0.3804 64684TIP3 H1 4115 5.642 5.473 10.480 0.6187 0.3366 0.4495 64684TIP3 H2 4116 5.668 5.340 10.548 1.1959 0.4818 0.5198 64685TIP3 OH2 4117 1.468 2.780 12.096 -0.6226 0.0100 -0.3404 64685TIP3 H1 4118 1.549 2.735 12.120 -0.0951 0.6154 -0.9607 64685TIP3 H2 4119 1.401 2.739 12.152 -0.0929 -1.2416 -0.5849 64686TIP3 OH2 4120 9.583 2.668 10.799 0.3581 -0.2053 -0.4318 64686TIP3 H1 4121 9.641 2.594 10.779 0.1125 -0.2483 -0.9818 64686TIP3 H2 4122 9.516 2.630 10.857 0.0901 -0.4728 -0.9144 64687TIP3 OH2 4123 6.662 7.318 9.944 0.3825 -0.1392 0.0736 64687TIP3 H1 4124 6.707 7.234 9.933 -0.8258 -0.5411 -2.7661 64687TIP3 H2 4125 6.660 7.355 9.855 -0.3758 2.2405 1.0106 64688TIP3 OH2 4126 9.477 6.748 14.523 -0.7935 0.0370 -0.3172 64688TIP3 H1 4127 9.490 6.690 14.598 -0.1547 -0.3803 -0.7462 64688TIP3 H2 4128 9.445 6.830 14.562 -0.4373 -0.1615 0.4133 64689TIP3 OH2 4129 11.054 4.686 7.769 -0.3813 0.6303 -0.0829 64689TIP3 H1 4130 11.013 4.750 7.710 -1.2520 0.0396 -0.1423 64689TIP3 H2 4131 10.981 4.631 7.798 -0.1390 1.4722 2.3024 64690TIP3 OH2 4132 8.731 11.322 13.567 -0.1311 -0.1919 -0.0447 64690TIP3 H1 4133 8.758 11.334 13.658 -0.7022 0.2842 0.0670 64690TIP3 H2 4134 8.805 11.354 13.515 0.6690 -1.5096 0.2346 64691TIP3 OH2 4135 10.521 1.380 10.095 -0.3023 -0.3061 -0.1243 64691TIP3 H1 4136 10.531 1.454 10.036 0.9106 -0.5933 -0.2899 64691TIP3 H2 4137 10.537 1.417 10.182 -1.5432 -0.0014 -0.0041 64692TIP3 OH2 4138 1.744 5.233 10.707 -0.6316 -0.9532 0.0483 64692TIP3 H1 4139 1.822 5.264 10.753 -1.4146 -0.9728 1.4419 64692TIP3 H2 4140 1.768 5.146 10.675 -0.1516 -1.0479 0.6556 64693TIP3 OH2 4141 7.954 4.059 7.996 0.0405 -0.1048 -0.2538 64693TIP3 H1 4142 7.945 4.046 7.902 1.3469 0.6888 -0.5112 64693TIP3 H2 4143 8.042 4.027 8.017 0.4968 1.4455 0.3426 64694TIP3 OH2 4144 4.899 8.037 10.152 -0.5629 0.4267 0.4173 64694TIP3 H1 4145 4.927 8.060 10.063 0.2146 -1.9387 -0.0096 64694TIP3 H2 4146 4.940 8.104 10.207 -1.0548 1.9366 -0.9669 64695TIP3 OH2 4147 0.098 11.537 9.032 -0.5777 0.2307 -0.1890 64695TIP3 H1 4148 0.087 11.610 9.093 1.2468 -2.2132 3.4621 64695TIP3 H2 4149 0.012 11.497 9.027 -0.3095 -1.3426 3.6825 64696TIP3 OH2 4150 1.020 6.211 13.465 -0.2428 -0.5528 -0.5559 64696TIP3 H1 4151 1.108 6.248 13.457 -0.9108 2.1675 2.5501 64696TIP3 H2 4152 1.028 6.147 13.536 -0.5352 -1.2273 -1.1269 64697TIP3 OH2 4153 9.737 11.043 15.409 0.0478 0.4594 0.1336 64697TIP3 H1 4154 9.826 11.033 15.376 -0.9290 -1.9259 -2.2078 64697TIP3 H2 4155 9.735 10.988 15.488 0.3950 -0.4659 -0.4752 64698TIP3 OH2 4156 3.903 4.729 11.071 0.1782 -0.1591 -0.1079 64698TIP3 H1 4157 3.904 4.825 11.071 -0.7711 -0.1362 -0.2636 64698TIP3 H2 4158 3.823 4.706 11.118 -0.8874 -0.8319 -2.1120 64699TIP3 OH2 4159 8.319 11.421 6.874 0.0622 -0.3059 -0.1951 64699TIP3 H1 4160 8.252 11.408 6.942 1.0992 -1.6012 0.6348 64699TIP3 H2 4161 8.282 11.382 6.795 -0.0646 -1.3098 0.3401 64700TIP3 OH2 4162 0.988 10.019 11.270 -0.7334 1.0388 0.2024 64700TIP3 H1 4163 1.039 9.977 11.201 -1.8239 -0.5665 0.3220 64700TIP3 H2 4164 1.031 9.992 11.352 -1.3180 0.2906 0.2713 64701TIP3 OH2 4165 5.481 7.422 13.173 0.4053 -0.1146 -0.4212 64701TIP3 H1 4166 5.570 7.428 13.208 0.0028 -0.0459 0.6346 64701TIP3 H2 4167 5.456 7.331 13.189 -0.0373 0.0994 0.1055 64702TIP3 OH2 4168 11.122 3.710 12.944 0.0355 0.6105 0.3260 64702TIP3 H1 4169 11.058 3.781 12.951 0.5494 0.9074 2.7139 64702TIP3 H2 4170 11.207 3.754 12.939 0.3309 0.2148 1.4681 64703TIP3 OH2 4171 11.328 0.723 13.474 0.0132 0.5079 0.3078 64703TIP3 H1 4172 11.250 0.740 13.421 0.1602 0.7526 0.1688 64703TIP3 H2 4173 11.364 0.642 13.439 -2.0791 -1.5764 2.5773 64704TIP3 OH2 4174 11.389 3.684 10.343 -0.0937 -0.2660 0.3476 64704TIP3 H1 4175 11.435 3.677 10.260 1.2221 -3.7081 1.2171 64704TIP3 H2 4176 11.304 3.643 10.327 -0.1625 -0.1895 0.5148 64705TIP3 OH2 4177 2.166 1.817 9.759 0.0986 0.4087 -0.0333 64705TIP3 H1 4178 2.073 1.837 9.768 0.5397 2.1838 0.9039 64705TIP3 H2 4179 2.179 1.737 9.811 -0.8366 0.2876 0.0206 64706TIP3 OH2 4180 8.165 10.846 12.975 0.8167 -0.4833 -0.2441 64706TIP3 H1 4181 8.259 10.864 12.980 0.9817 -1.6418 1.9015 64706TIP3 H2 4182 8.159 10.752 12.960 -0.0021 -0.4862 0.0549 64707TIP3 OH2 4183 1.723 7.267 11.731 0.1127 0.1991 -0.7678 64707TIP3 H1 4184 1.730 7.212 11.809 -1.5539 -0.1534 -0.8309 64707TIP3 H2 4185 1.804 7.251 11.683 0.0071 -1.6160 -0.4044 64708TIP3 OH2 4186 2.144 7.744 15.065 0.3092 -0.4071 0.6297 64708TIP3 H1 4187 2.222 7.757 15.011 1.0372 -0.0679 1.7318 64708TIP3 H2 4188 2.153 7.654 15.098 -0.9848 -1.2192 -1.1141 64709TIP3 OH2 4189 6.684 7.538 14.084 0.3154 -0.3163 -0.2229 64709TIP3 H1 4190 6.692 7.602 14.154 0.1416 -0.6005 0.0578 64709TIP3 H2 4191 6.736 7.575 14.012 0.2699 0.1066 -0.0427 64710TIP3 OH2 4192 11.198 0.126 10.357 -0.4888 0.3912 -0.7002 64710TIP3 H1 4193 11.293 0.129 10.346 -0.5497 -0.6116 -1.6022 64710TIP3 H2 4194 11.179 0.037 10.386 -1.1270 0.6685 -0.2426 64711TIP3 OH2 4195 7.205 1.412 11.197 -0.3256 0.0525 -0.4071 64711TIP3 H1 4196 7.235 1.496 11.232 -3.3662 1.4402 -0.8180 64711TIP3 H2 4197 7.172 1.433 11.109 -0.7377 -1.6891 -0.7012 64712TIP3 OH2 4198 6.387 9.033 14.250 -0.0110 -0.1156 0.2281 64712TIP3 H1 4199 6.369 9.017 14.342 -0.7206 1.4392 0.3897 64712TIP3 H2 4200 6.358 9.123 14.235 3.6093 1.1041 -0.5667 64713TIP3 OH2 4201 9.481 4.026 13.770 0.1246 0.3191 -0.0650 64713TIP3 H1 4202 9.444 4.111 13.794 -1.9812 -0.1344 -1.4363 64713TIP3 H2 4203 9.409 3.965 13.780 0.9099 -0.8989 -1.4790 64714TIP3 OH2 4204 6.759 11.169 10.352 -0.0538 -0.3488 -0.3792 64714TIP3 H1 4205 6.813 11.245 10.329 -1.6537 1.1468 0.5312 64714TIP3 H2 4206 6.739 11.128 10.268 -0.3346 1.1170 -1.0693 64715TIP3 OH2 4207 0.866 7.475 11.808 -0.4934 -0.3749 -0.7177 64715TIP3 H1 4208 0.868 7.379 11.809 -0.1853 -0.3830 0.9239 64715TIP3 H2 4209 0.945 7.501 11.856 -0.1049 0.7313 -1.9056 64716TIP3 OH2 4210 11.423 5.245 14.457 -0.7867 0.3793 0.0292 64716TIP3 H1 4211 11.361 5.189 14.409 -0.8169 -1.3347 1.9316 64716TIP3 H2 4212 11.393 5.242 14.547 0.7995 1.3499 0.6333 64717TIP3 OH2 4213 2.959 4.434 9.567 0.2779 0.3547 0.1692 64717TIP3 H1 4214 2.900 4.464 9.636 -0.2140 -0.0548 -0.0686 64717TIP3 H2 4215 2.922 4.472 9.486 1.7488 2.1869 0.2859 64718TIP3 OH2 4216 2.107 0.922 13.417 0.5803 -0.1438 0.5795 64718TIP3 H1 4217 2.022 0.903 13.458 -0.2160 -0.4085 -1.0829 64718TIP3 H2 4218 2.095 0.896 13.325 2.0992 0.8920 0.0513 64719TIP3 OH2 4219 2.704 2.308 13.347 0.0037 0.5659 0.2341 64719TIP3 H1 4220 2.639 2.378 13.346 1.5154 2.0477 -0.0049 64719TIP3 H2 4221 2.735 2.306 13.438 -1.5718 -1.3772 0.8001 64720TIP3 OH2 4222 8.253 7.727 13.731 0.2363 0.0072 0.2180 64720TIP3 H1 4223 8.214 7.645 13.762 -0.8023 -0.1057 -1.2812 64720TIP3 H2 4224 8.344 7.706 13.713 0.7802 -0.0288 2.6787 64721TIP3 OH2 4225 10.462 1.178 9.846 0.2384 0.4807 0.4717 64721TIP3 H1 4226 10.455 1.194 9.940 0.7268 1.0614 0.4144 64721TIP3 H2 4227 10.539 1.229 9.818 -0.2723 0.8352 -0.3515 64722TIP3 OH2 4228 10.338 2.845 9.306 0.8084 0.0767 -0.0043 64722TIP3 H1 4229 10.394 2.878 9.376 1.4048 0.4223 -0.6279 64722TIP3 H2 4230 10.397 2.835 9.231 0.0339 0.5172 -0.6971 64723TIP3 OH2 4231 6.368 6.048 14.267 0.4623 -0.9173 0.0076 64723TIP3 H1 4232 6.461 6.065 14.252 0.1042 -0.6899 -2.1708 64723TIP3 H2 4233 6.336 6.010 14.185 -1.6984 0.3947 0.1601 64724TIP3 OH2 4234 5.529 10.348 14.714 -0.3844 -0.2367 0.4023 64724TIP3 H1 4235 5.624 10.337 14.710 -0.0211 2.6098 -1.2470 64724TIP3 H2 4236 5.517 10.422 14.774 -1.5485 -0.2532 0.1942 64725TIP3 OH2 4237 9.596 3.540 9.979 -0.3346 0.1161 0.3299 64725TIP3 H1 4238 9.585 3.613 10.040 0.0146 -0.1011 0.6571 64725TIP3 H2 4239 9.691 3.531 9.969 -0.3596 -0.6189 0.6844 64726TIP3 OH2 4240 4.619 0.732 8.304 -0.1472 -0.4184 0.1040 64726TIP3 H1 4241 4.581 0.749 8.390 -0.4385 2.8311 -0.5447 64726TIP3 H2 4242 4.705 0.695 8.322 0.2541 1.2346 1.8388 64727TIP3 OH2 4243 9.338 0.236 13.472 0.3153 0.1902 -0.1158 64727TIP3 H1 4244 9.280 0.312 13.472 0.0310 -0.0219 -0.6328 64727TIP3 H2 4245 9.310 0.185 13.548 0.2022 0.3725 -0.0342 64728TIP3 OH2 4246 2.907 10.118 11.496 0.2544 0.4758 -0.3046 64728TIP3 H1 4247 2.991 10.156 11.522 0.8991 -1.9989 1.5694 64728TIP3 H2 4248 2.917 10.100 11.402 1.8846 0.1384 -0.1016 64729TIP3 OH2 4249 7.085 9.512 12.338 -0.0655 0.3435 -0.3849 64729TIP3 H1 4250 7.017 9.535 12.274 -0.7436 0.1752 0.2544 64729TIP3 H2 4251 7.117 9.596 12.370 0.3621 0.4312 -1.0242 64730TIP3 OH2 4252 2.736 7.947 8.927 0.3311 0.5925 -0.3940 64730TIP3 H1 4253 2.761 7.893 8.852 -0.5581 1.0360 -1.0211 64730TIP3 H2 4254 2.648 7.917 8.949 0.3683 0.8552 0.1224 64731TIP3 OH2 4255 5.704 4.914 13.681 -0.5286 -0.1332 -0.2965 64731TIP3 H1 4256 5.664 4.854 13.619 -0.9369 -1.4039 1.1553 64731TIP3 H2 4257 5.793 4.881 13.693 0.7710 2.0626 -2.6942 64732TIP3 OH2 4258 9.703 0.089 12.008 0.2815 0.1236 -0.2218 64732TIP3 H1 4259 9.749 0.043 11.938 -0.0104 -1.6638 0.7210 64732TIP3 H2 4260 9.620 0.117 11.968 0.4023 -0.2853 -0.7669 64733TIP3 OH2 4261 6.880 3.326 12.719 0.1785 -0.2908 0.1355 64733TIP3 H1 4262 6.789 3.297 12.724 0.7095 -2.5516 -1.7282 64733TIP3 H2 4263 6.912 3.292 12.635 3.0578 -0.4768 1.1981 64734TIP3 OH2 4264 8.035 1.113 13.622 -0.1589 0.0200 -0.2020 64734TIP3 H1 4265 8.052 1.019 13.614 0.7634 0.2975 -2.0136 64734TIP3 H2 4266 8.121 1.154 13.611 -0.4169 1.0683 1.3766 64735TIP3 OH2 4267 8.730 9.779 12.622 0.0741 0.1057 -0.0324 64735TIP3 H1 4268 8.821 9.785 12.595 0.2614 0.5358 0.6868 64735TIP3 H2 4269 8.729 9.709 12.687 0.2508 1.4417 1.4363 64736TIP3 OH2 4270 2.894 7.659 8.505 -0.4710 -0.6827 0.3470 64736TIP3 H1 4271 2.904 7.743 8.460 -0.1064 -1.6925 -1.5352 64736TIP3 H2 4272 2.800 7.648 8.514 -0.5426 -0.4565 -0.1236 64737TIP3 OH2 4273 9.739 11.270 14.743 -0.3074 0.4322 0.0644 64737TIP3 H1 4274 9.772 11.200 14.800 -0.4393 1.0033 0.8494 64737TIP3 H2 4275 9.712 11.339 14.803 -0.3510 1.0881 -0.7048 64738TIP3 OH2 4276 0.071 4.481 9.606 0.1210 -0.0777 -0.4425 64738TIP3 H1 4277 0.119 4.550 9.559 0.5235 0.0546 0.1393 64738TIP3 H2 4278 0.063 4.515 9.695 -1.1306 -0.0777 -0.5480 64739TIP3 OH2 4279 9.227 11.294 14.231 0.0270 0.6604 0.4629 64739TIP3 H1 4280 9.237 11.259 14.142 -0.3695 -1.7340 1.2778 64739TIP3 H2 4281 9.164 11.365 14.222 -0.7022 -0.1231 -1.0777 64740TIP3 OH2 4282 3.474 6.220 10.858 0.0246 -0.3874 -0.2831 64740TIP3 H1 4283 3.526 6.281 10.806 0.0471 0.0964 0.2936 64740TIP3 H2 4284 3.409 6.185 10.797 1.0267 -1.0149 -1.0136 64741TIP3 OH2 4285 8.777 9.768 10.038 -0.2225 -0.6746 -0.3920 64741TIP3 H1 4286 8.814 9.682 10.053 -0.1276 -0.6128 -0.2670 64741TIP3 H2 4287 8.728 9.760 9.956 -2.0388 -1.4570 0.6957 64742TIP3 OH2 4288 3.309 9.936 10.521 0.2388 0.2663 -0.0756 64742TIP3 H1 4289 3.256 9.889 10.456 -1.4667 1.0780 0.6484 64742TIP3 H2 4290 3.342 10.013 10.475 -0.6096 0.6148 -0.1245 64743TIP3 OH2 4291 9.287 6.135 8.815 0.1380 -0.0641 0.7914 64743TIP3 H1 4292 9.289 6.227 8.787 0.0457 0.6449 2.9436 64743TIP3 H2 4293 9.359 6.094 8.767 -0.5746 0.8063 -1.1356 64744TIP3 OH2 4294 5.439 7.254 11.327 0.1349 0.0006 -0.2132 64744TIP3 H1 4295 5.354 7.270 11.369 0.0076 -0.3898 -0.3180 64744TIP3 H2 4296 5.483 7.339 11.330 0.5007 -0.1935 1.5596 64745TIP3 OH2 4297 9.727 6.663 10.167 0.0073 0.3944 -0.5222 64745TIP3 H1 4298 9.782 6.611 10.226 -1.4366 -0.9462 -0.2983 64745TIP3 H2 4299 9.718 6.748 10.211 1.6596 0.5700 -0.4518 64746TIP3 OH2 4300 2.392 9.397 14.775 -0.0565 -0.5255 0.0438 64746TIP3 H1 4301 2.309 9.445 14.784 0.3691 -0.0877 1.8819 64746TIP3 H2 4302 2.456 9.451 14.820 1.0071 -1.4718 -0.2915 64747TIP3 OH2 4303 6.688 6.964 12.342 0.0859 0.2745 0.1744 64747TIP3 H1 4304 6.697 6.870 12.323 -0.7619 0.5234 -1.7329 64747TIP3 H2 4305 6.661 7.002 12.258 -1.2464 1.9693 1.3076 64748TIP3 OH2 4306 10.425 7.599 14.378 -0.3945 -0.0067 0.3335 64748TIP3 H1 4307 10.462 7.654 14.447 -0.1881 1.1326 -0.6540 64748TIP3 H2 4308 10.352 7.553 14.420 -0.8108 1.3173 1.0952 64749TIP3 OH2 4309 2.760 5.604 13.668 0.4017 -0.0526 -0.1166 64749TIP3 H1 4310 2.851 5.614 13.697 0.0393 0.8688 0.7932 64749TIP3 H2 4311 2.737 5.690 13.631 -0.0086 -0.3720 -0.6236 64750TIP3 OH2 4312 10.490 2.344 14.279 0.4438 0.0490 -0.2344 64750TIP3 H1 4313 10.546 2.295 14.340 -0.6323 -1.3698 -0.3301 64750TIP3 H2 4314 10.537 2.426 14.264 1.5245 -0.2562 1.2241 64751TIP3 OH2 4315 11.328 2.434 14.548 0.5746 0.2480 -0.7483 64751TIP3 H1 4316 11.345 2.515 14.597 -0.4199 0.1631 -0.2372 64751TIP3 H2 4317 11.239 2.409 14.573 1.7206 -2.4040 1.1364 64752TIP3 OH2 4318 8.292 8.936 14.683 0.5624 -0.1512 -0.1158 64752TIP3 H1 4319 8.268 8.861 14.737 1.0959 0.4953 1.0466 64752TIP3 H2 4320 8.291 9.011 14.743 -3.8292 1.5915 -1.9323 64753TIP3 OH2 4321 2.269 11.557 10.579 0.9347 -0.0633 0.1823 64753TIP3 H1 4322 2.343 11.614 10.600 0.1961 1.3556 -0.8466 64753TIP3 H2 4323 2.302 11.502 10.508 1.5530 -0.7024 0.9509 64754TIP3 OH2 4324 9.887 3.778 8.298 -0.1686 -0.3657 -0.1455 64754TIP3 H1 4325 9.867 3.827 8.218 -2.2832 -0.6866 0.1148 64754TIP3 H2 4326 9.929 3.842 8.355 1.4826 -0.1660 -1.5155 64755TIP3 OH2 4327 0.556 8.819 12.668 0.3763 0.2137 0.1451 64755TIP3 H1 4328 0.479 8.764 12.684 1.3329 -0.9036 1.1321 64755TIP3 H2 4329 0.573 8.811 12.575 0.3434 -0.9817 0.2298 64756TIP3 OH2 4330 1.452 8.290 10.294 0.0769 -0.2714 -0.6108 64756TIP3 H1 4331 1.528 8.346 10.310 -0.1883 -0.1862 0.4239 64756TIP3 H2 4332 1.488 8.212 10.251 0.3344 1.0664 -3.0242 64757TIP3 OH2 4333 6.139 8.176 8.742 -0.0436 -0.0117 0.2724 64757TIP3 H1 4334 6.117 8.138 8.827 1.1342 -0.8878 0.2129 64757TIP3 H2 4335 6.181 8.259 8.763 0.3898 -0.2982 0.5712 64758TIP3 OH2 4336 1.360 2.042 13.426 0.4461 -0.3758 -0.1100 64758TIP3 H1 4337 1.285 2.076 13.475 1.0928 2.1067 -0.7473 64758TIP3 H2 4338 1.330 2.040 13.335 1.3206 1.2670 -0.4626 64759TIP3 OH2 4339 8.604 3.327 12.719 -0.5823 -0.0650 0.4450 64759TIP3 H1 4340 8.602 3.271 12.641 0.6381 -0.7723 0.8938 64759TIP3 H2 4341 8.614 3.266 12.792 0.5832 0.7066 0.9543 64760TIP3 OH2 4342 10.432 6.630 14.103 -0.2704 -0.1146 0.1418 64760TIP3 H1 4343 10.416 6.639 14.009 2.6000 -0.3330 -0.4457 64760TIP3 H2 4344 10.493 6.701 14.123 -0.9330 -0.0062 1.8993 64761TIP3 OH2 4345 11.065 4.070 13.359 -0.1991 -0.5452 -0.3851 64761TIP3 H1 4346 11.074 4.165 13.355 0.2709 -0.5000 1.2044 64761TIP3 H2 4347 10.970 4.055 13.368 -0.1736 -0.1646 0.5544 64762TIP3 OH2 4348 11.345 3.557 13.091 -0.5065 -0.1985 -0.4060 64762TIP3 H1 4349 11.298 3.513 13.020 -0.9360 -0.9013 0.2945 64762TIP3 H2 4350 11.377 3.486 13.146 -0.3623 0.3369 0.2156 64763TIP3 OH2 4351 9.642 3.796 13.030 -0.1543 0.5028 0.7893 64763TIP3 H1 4352 9.736 3.777 13.019 0.0896 2.7853 -2.2688 64763TIP3 H2 4353 9.628 3.789 13.124 2.7477 -1.2525 1.2459 64764TIP3 OH2 4354 1.616 10.405 11.944 0.7807 0.0288 0.4847 64764TIP3 H1 4355 1.684 10.339 11.952 0.6263 -0.1575 0.2961 64764TIP3 H2 4356 1.663 10.488 11.939 1.0652 -0.1805 -0.7560 64765TIP3 OH2 4357 10.358 2.046 14.342 -0.0515 -0.6915 -0.3628 64765TIP3 H1 4358 10.339 1.971 14.286 0.3113 0.0124 -1.4634 64765TIP3 H2 4359 10.311 2.119 14.302 -2.4709 -0.7703 2.0954 64766TIP3 OH2 4360 6.126 0.282 8.211 0.3558 -0.2453 -0.2477 64766TIP3 H1 4361 6.136 0.194 8.174 0.2032 -0.1203 -0.5925 64766TIP3 H2 4362 6.155 0.273 8.301 1.6196 -0.3489 -0.6381 64767TIP3 OH2 4363 8.306 7.120 13.347 0.6802 0.0932 -0.1238 64767TIP3 H1 4364 8.382 7.176 13.329 0.4807 0.1335 -0.8487 64767TIP3 H2 4365 8.236 7.182 13.369 1.1999 0.0179 1.9977 64768TIP3 OH2 4366 5.329 7.161 13.498 0.0184 0.2397 0.4496 64768TIP3 H1 4367 5.278 7.203 13.567 -0.5491 2.0476 -0.9972 64768TIP3 H2 4368 5.264 7.124 13.439 0.4306 0.4886 -0.1722 64769TIP3 OH2 4369 10.102 8.458 14.532 0.1666 -0.0802 0.1211 64769TIP3 H1 4370 10.026 8.467 14.474 0.9460 -0.0502 -0.9401 64769TIP3 H2 4371 10.079 8.507 14.610 0.0609 2.1103 -1.1854 64770TIP3 OH2 4372 6.326 8.872 10.061 -0.3216 -0.0030 0.4836 64770TIP3 H1 4373 6.396 8.933 10.082 1.0896 -1.6138 0.6428 64770TIP3 H2 4374 6.254 8.898 10.119 -0.1161 2.0399 -0.0997 64771TIP3 OH2 4375 10.093 9.541 8.785 0.0557 0.2871 0.3216 64771TIP3 H1 4376 10.024 9.529 8.850 -0.7675 0.3746 -0.5026 64771TIP3 H2 4377 10.065 9.617 8.734 0.1700 -0.3598 -0.7376 64772TIP3 OH2 4378 1.710 6.701 12.380 0.3995 0.3094 0.1754 64772TIP3 H1 4379 1.784 6.709 12.319 0.5276 0.8118 0.3964 64772TIP3 H2 4380 1.671 6.616 12.358 1.2496 -0.1222 0.2884 64773TIP3 OH2 4381 7.902 8.458 8.630 -1.0648 -0.2425 -0.6956 64773TIP3 H1 4382 7.824 8.455 8.686 -0.8327 -0.4645 -0.3825 64773TIP3 H2 4383 7.928 8.550 8.632 0.3586 -0.6213 1.5561 64774TIP3 OH2 4384 0.893 4.955 8.760 0.3802 -0.9131 0.2599 64774TIP3 H1 4385 0.892 4.994 8.847 -1.4937 -0.3001 -0.0000 64774TIP3 H2 4386 0.896 4.861 8.777 -2.1123 -0.9175 1.1016 64775TIP3 OH2 4387 9.961 8.025 12.418 0.2202 0.4315 -0.3153 64775TIP3 H1 4388 9.889 8.068 12.371 -1.0218 0.1130 1.2078 64775TIP3 H2 4389 10.034 8.086 12.411 -0.9912 2.0236 0.3228 64776TIP3 OH2 4390 10.962 5.902 11.887 -0.3521 -0.4918 -0.6834 64776TIP3 H1 4391 10.940 5.968 11.952 -0.7235 -0.4863 -0.8091 64776TIP3 H2 4392 11.039 5.858 11.922 2.8286 2.9644 -2.6892 64777TIP3 OH2 4393 7.136 3.205 10.927 0.2341 -0.9656 -0.7477 64777TIP3 H1 4394 7.135 3.293 10.963 -0.7085 -0.3074 -2.3076 64777TIP3 H2 4395 7.102 3.150 10.998 0.8868 -0.1062 0.2616 64778TIP3 OH2 4396 11.244 7.733 11.554 -0.2858 -0.4663 -0.5390 64778TIP3 H1 4397 11.315 7.690 11.506 -1.0857 -0.7901 -1.4507 64778TIP3 H2 4398 11.275 7.823 11.564 0.7763 -0.8877 0.1399 64779TIP3 OH2 4399 0.817 8.002 11.405 -0.3381 -0.5357 -0.0313 64779TIP3 H1 4400 0.723 7.984 11.399 -0.1037 -1.4393 -1.3320 64779TIP3 H2 4401 0.822 8.094 11.430 -1.5706 -0.4483 -0.0420 64780TIP3 OH2 4402 9.362 8.489 12.838 -0.1955 -0.4051 -0.2504 64780TIP3 H1 4403 9.390 8.577 12.812 -1.6545 1.1031 2.6824 64780TIP3 H2 4404 9.443 8.445 12.863 0.4080 0.7723 -0.0332 64781TIP3 OH2 4405 3.292 2.864 12.649 -0.0530 0.2267 0.3770 64781TIP3 H1 4406 3.217 2.866 12.709 -1.4346 0.8492 -1.2843 64781TIP3 H2 4407 3.315 2.956 12.637 0.8362 0.0513 0.6678 64782TIP3 OH2 4408 0.229 4.366 12.997 -0.3039 0.0756 -0.3079 64782TIP3 H1 4409 0.293 4.308 13.039 0.1110 0.9105 0.2595 64782TIP3 H2 4410 0.219 4.438 13.060 -1.4349 0.1971 -0.6199 64783TIP3 OH2 4411 4.220 3.094 9.809 0.0640 0.6275 0.0104 64783TIP3 H1 4412 4.142 3.067 9.760 0.3008 0.2070 -0.1449 64783TIP3 H2 4413 4.214 3.189 9.813 0.8502 0.8448 -2.2613 64784TIP3 OH2 4414 3.857 8.395 12.576 0.2597 0.2079 0.2066 64784TIP3 H1 4415 3.880 8.333 12.507 0.7669 -1.5315 1.8495 64784TIP3 H2 4416 3.867 8.345 12.657 -0.2347 2.1925 1.5571 64785TIP3 OH2 4417 7.183 4.528 14.863 0.0518 -0.0334 -0.2651 64785TIP3 H1 4418 7.184 4.597 14.929 -1.1545 0.1430 -0.4052 64785TIP3 H2 4419 7.198 4.574 14.780 -0.6664 0.0596 -0.3489 64786TIP3 OH2 4420 5.369 8.823 8.298 -0.6716 0.0261 -0.4050 64786TIP3 H1 4421 5.327 8.810 8.213 -1.4274 1.2941 -0.2480 64786TIP3 H2 4422 5.406 8.737 8.320 -2.7824 -1.0222 -0.7612 64787TIP3 OH2 4423 2.459 9.924 10.617 -0.5258 -0.1894 0.2022 64787TIP3 H1 4424 2.411 9.964 10.545 -0.2324 -0.4831 -0.1547 64787TIP3 H2 4425 2.468 9.832 10.593 -0.3734 -0.2780 0.5819 64788TIP3 OH2 4426 11.066 2.625 12.596 0.1928 0.4365 0.1182 64788TIP3 H1 4427 11.116 2.550 12.627 -1.6259 -0.4741 1.0489 64788TIP3 H2 4428 11.074 2.622 12.500 3.2908 1.4071 0.2606 64789TIP3 OH2 4429 8.536 0.072 10.435 0.3168 0.4773 -0.3882 64789TIP3 H1 4430 8.467 0.134 10.461 1.8305 1.4495 1.5849 64789TIP3 H2 4431 8.516 0.050 10.344 -1.7643 1.8267 -0.3210 64790TIP3 OH2 4432 4.501 9.223 13.262 -0.2843 0.7077 0.1588 64790TIP3 H1 4433 4.427 9.267 13.221 -0.3296 1.3992 0.9522 64790TIP3 H2 4434 4.497 9.248 13.354 0.5679 0.2451 0.3414 64791TIP3 OH2 4435 4.618 6.041 11.614 -0.0351 -0.0768 0.6618 64791TIP3 H1 4436 4.708 6.027 11.586 -0.1778 -2.1273 1.0622 64791TIP3 H2 4437 4.625 6.077 11.702 0.3713 1.1713 0.1434 64792TIP3 OH2 4438 5.318 10.512 13.547 0.1771 0.3990 -0.3643 64792TIP3 H1 4439 5.383 10.563 13.596 -1.3110 1.9532 0.0860 64792TIP3 H2 4440 5.240 10.513 13.603 -0.8248 0.2143 -1.7130 64793TIP3 OH2 4441 2.490 10.376 11.558 -0.1017 0.6013 -0.0483 64793TIP3 H1 4442 2.407 10.396 11.514 -1.1266 0.2684 1.6440 64793TIP3 H2 4443 2.520 10.460 11.592 0.1131 0.6719 -0.4069 64794TIP3 OH2 4444 9.319 2.237 10.540 0.5663 0.3272 -0.5839 64794TIP3 H1 4445 9.387 2.304 10.536 1.3951 -0.3600 1.1308 64794TIP3 H2 4446 9.286 2.241 10.630 -2.0085 0.9159 -1.4706 64795TIP3 OH2 4447 5.498 5.948 10.966 -0.0946 0.1752 -0.1273 64795TIP3 H1 4448 5.589 5.977 10.974 0.2803 -0.5533 -1.5841 64795TIP3 H2 4449 5.463 5.997 10.892 -0.1926 -1.2194 -1.0372 64796TIP3 OH2 4450 3.521 9.694 8.324 0.1203 -0.7123 -0.4061 64796TIP3 H1 4451 3.434 9.727 8.348 -0.3360 0.3325 -3.1986 64796TIP3 H2 4452 3.560 9.763 8.271 2.0699 -1.8106 -0.5155 64797TIP3 OH2 4453 3.874 0.761 11.420 0.1656 -0.7816 -0.6836 64797TIP3 H1 4454 3.887 0.827 11.488 -1.5458 -2.6327 1.6408 64797TIP3 H2 4455 3.819 0.804 11.355 -1.4136 0.0022 1.0702 64798TIP3 OH2 4456 7.090 7.692 8.388 -0.1054 -0.0604 -0.1268 64798TIP3 H1 4457 7.089 7.733 8.475 -0.8702 2.5260 -1.2500 64798TIP3 H2 4458 6.999 7.664 8.374 0.2342 -1.4667 0.2727 64799TIP3 OH2 4459 10.402 1.224 14.391 -0.1872 0.3297 0.1745 64799TIP3 H1 4460 10.353 1.301 14.360 -0.1560 0.2494 -0.0759 64799TIP3 H2 4461 10.347 1.150 14.366 0.6340 0.1637 -1.2009 64800TIP3 OH2 4462 0.664 7.953 10.706 -0.2335 0.3555 -0.2014 64800TIP3 H1 4463 0.572 7.958 10.731 -0.2422 2.1623 -0.4256 64800TIP3 H2 4464 0.698 7.877 10.753 -1.7633 -0.1952 0.0769 64801TIP3 OH2 4465 11.218 1.321 12.569 -0.2649 0.0845 -0.8873 64801TIP3 H1 4466 11.239 1.231 12.594 -0.2628 0.1859 -0.5142 64801TIP3 H2 4467 11.295 1.352 12.521 -0.1943 -0.0577 -0.8645 64802TIP3 OH2 4468 9.707 2.506 12.885 0.3758 -0.1576 0.0726 64802TIP3 H1 4469 9.707 2.484 12.791 2.1456 0.7508 -0.2003 64802TIP3 H2 4470 9.800 2.513 12.907 -0.0091 2.6858 1.1413 64803TIP3 OH2 4471 10.252 4.024 13.597 -0.5083 0.0722 0.4818 64803TIP3 H1 4472 10.289 3.938 13.616 -0.3045 0.5456 2.5046 64803TIP3 H2 4473 10.297 4.054 13.518 0.6368 -0.9755 0.7127 64804TIP3 OH2 4474 0.167 6.075 13.919 0.1161 -0.0156 -0.1564 64804TIP3 H1 4475 0.105 6.036 13.981 -0.9891 0.4136 -0.9596 64804TIP3 H2 4476 0.241 6.102 13.973 -0.0854 -1.1423 0.7363 64805TIP3 OH2 4477 1.614 0.078 11.807 -0.2050 -0.5286 0.2108 64805TIP3 H1 4478 1.624 0.173 11.808 -2.3380 -0.2698 1.2637 64805TIP3 H2 4479 1.678 0.048 11.742 2.0042 1.3966 1.3481 64806TIP3 OH2 4480 10.154 10.735 11.632 0.1903 -0.2409 0.3107 64806TIP3 H1 4481 10.126 10.725 11.723 2.0003 -1.4372 0.7812 64806TIP3 H2 4482 10.225 10.799 11.636 -0.4267 0.5298 -0.4512 64807TIP3 OH2 4483 4.967 7.347 13.944 0.5257 0.0734 0.0271 64807TIP3 H1 4484 4.933 7.271 13.991 1.8685 0.0389 0.9920 64807TIP3 H2 4485 4.890 7.403 13.931 -0.6185 -1.7016 -1.2822 64808TIP3 OH2 4486 1.414 3.403 10.337 0.4176 -0.0487 -0.1304 64808TIP3 H1 4487 1.325 3.414 10.370 0.7438 3.2437 0.0017 64808TIP3 H2 4488 1.407 3.417 10.242 0.4902 -2.3380 -0.5159 64809TIP3 OH2 4489 10.253 7.915 11.335 0.3034 0.5024 0.2097 64809TIP3 H1 4490 10.193 7.867 11.391 0.3008 0.0163 -0.2033 64809TIP3 H2 4491 10.312 7.848 11.299 2.6449 1.2070 2.4436 64810TIP3 OH2 4492 4.902 5.464 10.464 -0.8170 -0.5101 -0.2119 64810TIP3 H1 4493 4.912 5.370 10.479 0.1396 -0.5913 -1.1979 64810TIP3 H2 4494 4.838 5.493 10.529 -0.0872 -1.5778 1.0144 64811TIP3 OH2 4495 1.465 10.393 14.242 0.0007 -0.0219 -0.4628 64811TIP3 H1 4496 1.455 10.299 14.258 -0.6602 -0.2197 -1.8663 64811TIP3 H2 4497 1.414 10.409 14.162 2.7151 0.9237 -2.1383 64812TIP3 OH2 4498 2.025 2.700 13.232 -0.5023 -0.0917 -0.1785 64812TIP3 H1 4499 2.074 2.661 13.304 -1.1324 -1.3542 -0.4127 64812TIP3 H2 4500 1.947 2.646 13.224 -1.3529 1.1628 -0.5999 64813TIP3 OH2 4501 10.729 6.156 14.640 -0.6631 0.0102 0.2905 64813TIP3 H1 4502 10.698 6.139 14.729 1.6986 -0.6875 1.0706 64813TIP3 H2 4503 10.719 6.072 14.595 -0.5396 -0.0336 0.3438 64814TIP3 OH2 4504 0.104 4.229 10.350 -0.5060 -0.2067 -0.0517 64814TIP3 H1 4505 0.079 4.137 10.344 0.5488 -0.6571 1.7914 64814TIP3 H2 4506 0.180 4.237 10.292 0.1291 -0.8001 0.6738 64815TIP3 OH2 4507 6.491 7.037 10.387 0.0498 0.5190 0.0757 64815TIP3 H1 4508 6.510 7.068 10.476 3.1524 -0.0555 -0.2707 64815TIP3 H2 4509 6.428 6.966 10.399 -1.2715 1.8577 1.5563 64816TIP3 OH2 4510 5.627 10.356 7.223 -0.2089 -0.4964 0.6342 64816TIP3 H1 4511 5.633 10.365 7.318 -2.8542 1.8800 0.7071 64816TIP3 H2 4512 5.543 10.396 7.200 -0.0852 -1.7788 -2.6434 64817TIP3 OH2 4513 1.919 0.305 11.303 0.2271 -0.5991 0.0641 64817TIP3 H1 4514 1.889 0.249 11.375 -0.3501 -0.3841 -0.0015 64817TIP3 H2 4515 2.014 0.306 11.312 0.0933 1.3014 2.2468 64818TIP3 OH2 4516 7.040 9.318 14.308 -0.1077 0.2013 -0.7515 64818TIP3 H1 4517 7.008 9.406 14.328 -1.5147 -0.1769 -1.1990 64818TIP3 H2 4518 7.120 9.309 14.360 -0.3159 1.4889 -0.1702 64819TIP3 OH2 4519 1.282 8.452 12.274 -0.3067 0.8412 0.2956 64819TIP3 H1 4520 1.313 8.509 12.344 -0.8489 0.4343 0.8754 64819TIP3 H2 4521 1.211 8.402 12.313 1.9628 -2.3644 0.7745 64820TIP3 OH2 4522 1.690 8.324 13.784 -0.1232 -0.2839 0.0348 64820TIP3 H1 4523 1.773 8.279 13.798 -0.2867 -0.6618 -0.1816 64820TIP3 H2 4524 1.713 8.417 13.782 0.2076 -0.3493 0.5650 64821TIP3 OH2 4525 9.646 9.020 12.238 -0.6319 -0.1008 0.5779 64821TIP3 H1 4526 9.706 9.003 12.166 -1.4799 0.8552 -0.3970 64821TIP3 H2 4527 9.692 8.989 12.316 1.6243 1.6240 0.0409 64822TIP3 OH2 4528 8.624 3.822 13.535 0.2856 0.5933 0.1209 64822TIP3 H1 4529 8.588 3.885 13.597 -0.2749 1.3264 -0.9254 64822TIP3 H2 4530 8.716 3.813 13.561 0.0693 0.9059 1.0288 64823TIP3 OH2 4531 2.674 0.907 10.483 -0.3931 -0.5584 0.2674 64823TIP3 H1 4532 2.586 0.875 10.503 -1.0079 -0.1141 -1.6096 64823TIP3 H2 4533 2.666 1.002 10.485 0.2568 -0.5042 0.8777 64824TIP3 OH2 4534 1.878 4.741 9.538 0.4588 -0.1802 0.0026 64824TIP3 H1 4535 1.832 4.798 9.600 0.8076 0.1655 -0.0521 64824TIP3 H2 4536 1.904 4.800 9.467 -0.0921 -0.6063 -0.5612 64825TIP3 OH2 4537 9.404 9.466 13.807 0.5534 0.3157 0.0532 64825TIP3 H1 4538 9.367 9.400 13.749 0.6593 0.5717 -0.3082 64825TIP3 H2 4539 9.387 9.549 13.763 2.1801 0.3963 -0.4785 64826TIP3 OH2 4540 4.057 3.957 12.249 0.3409 -0.3085 -0.0863 64826TIP3 H1 4541 4.120 3.889 12.273 1.9745 0.9411 -0.6855 64826TIP3 H2 4542 4.107 4.039 12.253 -1.5110 0.8686 0.4214 64827TIP3 OH2 4543 0.133 6.347 9.659 0.5959 0.3887 -0.1756 64827TIP3 H1 4544 0.056 6.394 9.627 1.1085 1.0224 -0.5031 64827TIP3 H2 4545 0.114 6.255 9.641 -0.1534 0.5237 -0.1059 64828TIP3 OH2 4546 1.949 10.836 12.981 -0.0280 -0.4099 -0.0763 64828TIP3 H1 4547 1.948 10.805 13.072 -0.0500 -1.0888 -0.3083 64828TIP3 H2 4548 1.945 10.757 12.928 0.1478 -0.0245 -0.6762 64829TIP3 OH2 4549 8.313 5.640 10.613 0.5468 -0.2560 -0.2426 64829TIP3 H1 4550 8.277 5.716 10.567 1.1079 0.2312 0.1099 64829TIP3 H2 4551 8.371 5.598 10.550 -0.0784 -0.6405 -0.5767 64830TIP3 OH2 4552 0.719 1.377 8.317 -0.7273 -0.1136 0.4726 64830TIP3 H1 4553 0.686 1.442 8.379 -0.4932 -0.6758 1.2009 64830TIP3 H2 4554 0.641 1.342 8.274 -0.8069 1.1582 -0.4625 64831TIP3 OH2 4555 0.503 10.031 13.103 -0.3773 -0.0286 0.2344 64831TIP3 H1 4556 0.567 10.066 13.041 -0.3393 -1.3598 -0.5068 64831TIP3 H2 4557 0.515 10.084 13.182 0.1277 1.1662 -0.6039 64832TIP3 OH2 4558 8.061 10.910 13.423 0.7735 -0.1821 0.1399 64832TIP3 H1 4559 8.060 10.924 13.329 1.5507 -2.8817 -0.3556 64832TIP3 H2 4560 8.119 10.979 13.457 -0.9279 1.9433 -1.0583 64833TIP3 OH2 4561 9.433 6.268 9.778 -0.3495 -0.0616 -0.0719 64833TIP3 H1 4562 9.508 6.291 9.833 -1.4660 0.0405 1.4916 64833TIP3 H2 4563 9.379 6.347 9.777 -2.2087 -1.1971 1.9461 64834TIP3 OH2 4564 11.360 3.356 10.434 0.4493 0.4639 0.0608 64834TIP3 H1 4565 11.401 3.325 10.353 -0.7695 0.8237 -0.7333 64834TIP3 H2 4566 11.288 3.412 10.404 -2.3223 -2.1888 1.2523 64835TIP3 OH2 4567 10.377 8.703 11.967 -0.1827 -0.1269 -0.1304 64835TIP3 H1 4568 10.449 8.720 11.906 -0.4214 -1.8890 -0.9599 64835TIP3 H2 4569 10.401 8.621 12.010 -0.8615 0.1895 0.9104 64836TIP3 OH2 4570 4.272 10.710 15.531 0.2511 0.6954 -0.2666 64836TIP3 H1 4571 4.195 10.703 15.475 0.5767 1.7280 -0.8721 64836TIP3 H2 4572 4.346 10.709 15.471 0.7655 -0.9158 0.3558 64837TIP3 OH2 4573 1.786 10.883 14.165 -0.2243 0.8082 -0.0232 64837TIP3 H1 4574 1.768 10.973 14.136 -0.8877 0.5331 -0.4785 64837TIP3 H2 4575 1.881 10.875 14.156 -0.3696 0.7393 -2.1932 64838TIP3 OH2 4576 10.409 2.658 13.732 0.2011 -0.5318 0.4436 64838TIP3 H1 4577 10.413 2.566 13.760 0.7969 -0.2238 1.4207 64838TIP3 H2 4578 10.498 2.678 13.703 -0.2733 -0.6710 -1.1766 64839TIP3 OH2 4579 3.077 0.978 7.803 0.0158 -0.1526 0.3238 64839TIP3 H1 4580 2.992 0.993 7.845 0.4814 0.8923 0.8958 64839TIP3 H2 4581 3.070 1.022 7.719 0.5840 1.4453 1.0807 64840TIP3 OH2 4582 3.390 7.852 11.538 0.0233 0.0932 0.1787 64840TIP3 H1 4583 3.343 7.775 11.506 0.8097 0.2526 -1.4715 64840TIP3 H2 4584 3.324 7.921 11.540 -0.0945 0.0298 -0.9923 64841TIP3 OH2 4585 3.349 1.213 12.183 -0.0165 0.1871 -0.4110 64841TIP3 H1 4586 3.370 1.120 12.186 0.3790 0.2231 -1.6640 64841TIP3 H2 4587 3.384 1.248 12.265 2.0108 -0.3340 -0.9977 64842TIP3 OH2 4588 4.185 1.344 11.556 -0.2400 0.5092 -0.0057 64842TIP3 H1 4589 4.180 1.402 11.481 1.3396 1.7553 0.7776 64842TIP3 H2 4590 4.115 1.280 11.542 -1.4601 2.0456 -1.3609 64843TIP3 OH2 4591 2.730 3.858 12.423 -0.5659 -0.0318 -0.0120 64843TIP3 H1 4592 2.647 3.899 12.448 -1.1745 -1.6219 0.7610 64843TIP3 H2 4593 2.724 3.847 12.328 -1.4883 -0.5755 0.0933 64844TIP3 OH2 4594 2.038 11.430 10.638 -0.2153 -0.3732 -0.0873 64844TIP3 H1 4595 2.121 11.475 10.625 0.0786 -0.8228 0.1791 64844TIP3 H2 4596 1.971 11.491 10.607 0.2629 -0.2907 -0.9914 64845TIP3 OH2 4597 5.469 9.792 10.513 0.2272 0.3841 0.1925 64845TIP3 H1 4598 5.429 9.788 10.426 0.1245 -1.0226 0.2679 64845TIP3 H2 4599 5.417 9.856 10.561 -1.8649 -1.2166 0.2163 64846TIP3 OH2 4600 6.197 6.595 15.821 0.4431 -0.3300 -0.4788 64846TIP3 H1 4601 6.239 6.534 15.761 -0.8818 -0.7735 -0.9977 64846TIP3 H2 4602 6.113 6.554 15.842 0.3984 0.3617 0.7768 64847TIP3 OH2 4603 9.661 8.585 11.184 -0.1900 0.2547 -0.2750 64847TIP3 H1 4604 9.724 8.531 11.230 -0.5634 0.2264 0.2110 64847TIP3 H2 4605 9.714 8.643 11.129 0.4542 2.2241 2.2279 64848TIP3 OH2 4606 9.910 6.429 13.286 -0.1056 0.1303 0.5477 64848TIP3 H1 4607 9.874 6.370 13.351 0.8927 -0.2493 0.7696 64848TIP3 H2 4608 9.947 6.372 13.219 0.0133 0.5128 0.2809 64849TIP3 OH2 4609 1.919 11.392 14.417 0.3838 0.2454 -0.1033 64849TIP3 H1 4610 1.870 11.370 14.497 0.8339 -2.6676 -0.5068 64849TIP3 H2 4611 1.948 11.307 14.383 1.8402 1.5462 -2.3509 64850TIP3 OH2 4612 2.615 6.448 8.256 0.2979 0.0573 0.2214 64850TIP3 H1 4613 2.660 6.422 8.175 -0.0972 0.1850 -0.0418 64850TIP3 H2 4614 2.686 6.467 8.317 0.6211 -1.9455 0.5467 64851TIP3 OH2 4615 5.121 5.490 11.026 -0.6773 0.2538 0.2790 64851TIP3 H1 4616 5.125 5.401 10.991 0.7715 -0.0506 1.1532 64851TIP3 H2 4617 5.157 5.483 11.115 0.0577 1.8110 0.1425 64852TIP3 OH2 4618 4.634 9.710 14.217 -0.2159 0.2663 0.3559 64852TIP3 H1 4619 4.570 9.639 14.212 1.1012 -1.0851 1.8472 64852TIP3 H2 4620 4.668 9.718 14.127 0.8023 -2.1919 0.4410 64853TIP3 OH2 4621 7.089 9.822 9.790 -0.1317 -0.0709 0.1931 64853TIP3 H1 4622 7.098 9.877 9.868 1.5447 0.6731 -0.4929 64853TIP3 H2 4623 7.019 9.761 9.813 0.9112 -0.4818 2.6601 64854TIP3 OH2 4624 3.391 5.477 10.141 0.2689 0.0694 -0.2368 64854TIP3 H1 4625 3.355 5.396 10.105 -0.1360 0.5333 -0.9033 64854TIP3 H2 4626 3.326 5.544 10.118 0.0834 0.4175 1.2140 64855TIP3 OH2 4627 2.133 2.799 15.331 -0.2379 -0.0442 0.0450 64855TIP3 H1 4628 2.091 2.718 15.359 0.7473 -0.7644 -0.4974 64855TIP3 H2 4629 2.061 2.862 15.325 -0.7795 -0.3739 2.1864 64856TIP3 OH2 4630 10.708 8.566 8.927 0.1865 -0.1715 -0.1320 64856TIP3 H1 4631 10.724 8.659 8.941 -0.0818 -0.4369 2.2344 64856TIP3 H2 4632 10.727 8.525 9.011 0.7119 -2.3338 -1.2377 64857TIP3 OH2 4633 6.320 9.553 11.444 0.4236 -0.3445 0.0949 64857TIP3 H1 4634 6.229 9.556 11.472 0.7511 -0.1157 1.1756 64857TIP3 H2 4635 6.318 9.576 11.351 -0.7835 -1.8715 -0.3085 64858TIP3 OH2 4636 5.226 7.845 13.007 0.2412 0.7071 0.4965 64858TIP3 H1 4637 5.169 7.800 12.944 0.3126 -1.6653 1.9964 64858TIP3 H2 4638 5.283 7.776 13.041 0.8501 2.0913 2.4406 64859TIP3 OH2 4639 2.296 1.013 15.000 -0.4158 0.6307 -0.4042 64859TIP3 H1 4640 2.318 1.106 14.998 0.6816 0.3858 -0.6060 64859TIP3 H2 4641 2.227 1.003 14.936 -1.1080 1.4399 0.1903 64860TIP3 OH2 4642 10.063 7.648 10.841 -0.0571 -0.4189 0.0511 64860TIP3 H1 4643 10.109 7.732 10.836 1.0499 -1.0155 0.0707 64860TIP3 H2 4644 10.118 7.593 10.897 -1.4762 -0.7291 1.2227 64861TIP3 OH2 4645 4.789 5.186 14.884 0.0326 0.0903 0.1324 64861TIP3 H1 4646 4.820 5.277 14.882 0.3860 -0.0417 -1.0732 64861TIP3 H2 4647 4.845 5.140 14.822 0.0170 -1.0212 0.9075 64862TIP3 OH2 4648 7.384 3.107 13.833 0.0131 -0.3271 0.0911 64862TIP3 H1 4649 7.305 3.157 13.813 0.3696 0.8994 1.5938 64862TIP3 H2 4650 7.351 3.021 13.860 -1.1019 0.9281 3.2248 64863TIP3 OH2 4651 3.189 6.591 9.602 -0.6227 -0.2526 -0.4714 64863TIP3 H1 4652 3.279 6.568 9.579 -0.2642 0.4432 0.2048 64863TIP3 H2 4653 3.195 6.627 9.690 -1.6841 -0.9699 -0.0862 64864TIP3 OH2 4654 1.805 9.825 14.789 -0.0851 -0.0709 -0.3157 64864TIP3 H1 4655 1.808 9.827 14.694 2.3354 0.5553 -0.2756 64864TIP3 H2 4656 1.812 9.732 14.811 0.0720 -0.1630 -0.7443 64865TIP3 OH2 4657 1.328 5.085 13.730 -0.3658 -0.1842 0.5057 64865TIP3 H1 4658 1.378 5.049 13.803 -1.7748 -0.8181 1.2001 64865TIP3 H2 4659 1.394 5.127 13.674 0.7627 0.1158 2.0061 64866TIP3 OH2 4660 3.841 6.396 14.626 0.5479 -0.3673 0.3796 64866TIP3 H1 4661 3.881 6.427 14.544 1.5488 0.8064 1.2713 64866TIP3 H2 4662 3.854 6.301 14.624 0.8773 -0.3178 -0.6552 64867TIP3 OH2 4663 2.058 8.903 15.159 -0.2992 0.5108 -0.3406 64867TIP3 H1 4664 2.078 8.997 15.162 -0.2822 0.5148 -0.5706 64867TIP3 H2 4665 1.980 8.897 15.103 -0.4874 0.4200 -0.0706 64868TIP3 OH2 4666 8.522 2.667 12.128 0.1126 -0.0358 0.0122 64868TIP3 H1 4667 8.486 2.644 12.214 0.2352 -0.8629 -0.1518 64868TIP3 H2 4668 8.580 2.741 12.146 0.5921 -0.5708 0.7471 64869TIP3 OH2 4669 6.060 9.308 13.196 -0.3083 -0.1283 -0.0236 64869TIP3 H1 4670 6.096 9.220 13.186 -1.9588 -0.7419 -0.8336 64869TIP3 H2 4671 6.106 9.360 13.130 -0.0577 -0.6183 -0.2399 64870TIP3 OH2 4672 10.226 8.865 8.310 -0.2537 0.5916 -0.3616 64870TIP3 H1 4673 10.313 8.832 8.334 -0.7228 0.0290 0.6132 64870TIP3 H2 4674 10.226 8.957 8.337 -0.7232 0.0136 1.7628 64871TIP3 OH2 4675 3.718 9.402 13.957 0.3344 0.0682 -0.3923 64871TIP3 H1 4676 3.671 9.398 14.040 0.1906 0.3332 -0.4603 64871TIP3 H2 4677 3.655 9.439 13.895 0.4424 -0.1210 -0.6196 64872TIP3 OH2 4678 9.211 6.064 11.536 -0.1675 0.5454 -0.0330 64872TIP3 H1 4679 9.200 6.091 11.627 -1.2418 1.4462 -0.4190 64872TIP3 H2 4680 9.219 5.968 11.540 -3.4520 0.1794 0.7835 64873TIP3 OH2 4681 7.401 1.118 11.368 0.5548 -0.2288 -0.2925 64873TIP3 H1 4682 7.396 1.076 11.282 1.8585 -1.2414 0.0876 64873TIP3 H2 4683 7.451 1.198 11.352 2.4043 -1.3139 -0.2119 64874TIP3 OH2 4684 8.593 8.225 8.153 0.4024 0.1891 0.1286 64874TIP3 H1 4685 8.536 8.298 8.130 0.1747 0.2877 0.9822 64874TIP3 H2 4686 8.647 8.211 8.075 -0.6628 0.2086 -0.6194 64875TIP3 OH2 4687 6.612 0.946 11.261 -0.2070 -0.0152 -0.2380 64875TIP3 H1 4688 6.569 0.963 11.345 -2.8745 1.0353 -1.7005 64875TIP3 H2 4689 6.684 1.010 11.258 -0.7487 0.6790 0.8027 64876TIP3 OH2 4690 1.989 3.013 14.471 -0.0223 -0.5013 0.0676 64876TIP3 H1 4691 2.014 2.952 14.403 0.6221 -0.8816 0.6313 64876TIP3 H2 4692 2.069 3.062 14.490 -0.3372 -0.0110 0.1525 64877TIP3 OH2 4693 6.822 4.192 11.623 -0.0545 0.8641 -0.5535 64877TIP3 H1 4694 6.840 4.105 11.587 -0.0404 0.2700 0.8149 64877TIP3 H2 4695 6.755 4.228 11.566 1.2629 0.7445 -2.2699 64878TIP3 OH2 4696 1.088 9.942 11.669 -0.3029 -0.6799 0.1502 64878TIP3 H1 4697 1.047 10.024 11.642 -1.8577 -2.1354 -2.2774 64878TIP3 H2 4698 1.152 9.922 11.601 -0.4001 -1.8006 0.3584 64879TIP3 OH2 4699 1.427 3.008 12.702 -0.3395 -0.1379 0.6579 64879TIP3 H1 4700 1.468 3.039 12.622 0.3616 -0.2316 0.9727 64879TIP3 H2 4701 1.394 2.921 12.680 -1.5789 0.4692 0.0152 64880TIP3 OH2 4702 9.055 7.837 13.499 0.0640 0.3452 0.1926 64880TIP3 H1 4703 9.149 7.851 13.488 0.1509 -0.8636 -0.7727 64880TIP3 H2 4704 9.041 7.845 13.594 0.8573 2.0420 0.2169 64881TIP3 OH2 4705 11.085 4.016 11.172 -0.1834 0.0060 -0.4688 64881TIP3 H1 4706 11.073 3.940 11.230 -0.1494 1.1127 1.0523 64881TIP3 H2 4707 11.102 3.978 11.086 0.0383 -1.7158 0.2883 64882TIP3 OH2 4708 0.102 5.630 11.695 -0.4246 -0.1279 0.3668 64882TIP3 H1 4709 0.109 5.667 11.783 -3.6025 -1.2145 1.1867 64882TIP3 H2 4710 0.064 5.543 11.708 2.4210 -1.8929 -1.8658 64883TIP3 OH2 4711 2.729 6.220 11.887 -0.1130 0.0028 1.2088 64883TIP3 H1 4712 2.763 6.250 11.970 0.8866 1.5936 0.2700 64883TIP3 H2 4713 2.756 6.286 11.824 -1.1030 -0.9912 -0.3429 64884TIP3 OH2 4714 8.969 4.172 13.650 0.1630 -0.7159 0.0643 64884TIP3 H1 4715 8.995 4.166 13.558 -1.1450 2.2485 -0.6302 64884TIP3 H2 4716 9.052 4.172 13.698 0.9270 -1.3744 -1.1935 64885TIP3 OH2 4717 10.701 2.661 8.567 -0.3179 -0.1123 -0.6352 64885TIP3 H1 4718 10.631 2.709 8.610 0.7719 0.8051 0.1995 64885TIP3 H2 4719 10.761 2.730 8.537 0.5709 -0.9007 -0.6987 64886TIP3 OH2 4720 1.572 3.424 11.820 0.5690 0.0254 1.2060 64886TIP3 H1 4721 1.611 3.348 11.776 1.4888 1.7679 -1.2254 64886TIP3 H2 4722 1.626 3.498 11.792 -3.3356 2.3890 -1.0270 64887TIP3 OH2 4723 0.315 8.954 12.927 0.0109 -0.0488 0.6093 64887TIP3 H1 4724 0.353 8.978 13.011 0.8201 -1.0089 0.5327 64887TIP3 H2 4725 0.312 8.859 12.928 0.2866 -0.0837 -0.5528 64888TIP3 OH2 4726 6.983 5.778 9.125 -0.0178 -0.3490 0.1887 64888TIP3 H1 4727 6.969 5.728 9.045 0.8745 0.8547 -0.7617 64888TIP3 H2 4728 6.908 5.837 9.130 -0.0724 -0.4229 0.2333 64889TIP3 OH2 4729 8.834 5.022 13.331 0.2507 -0.1270 0.6656 64889TIP3 H1 4730 8.873 4.936 13.317 -0.5024 -0.3401 -0.2409 64889TIP3 H2 4731 8.760 5.007 13.390 -0.7193 -0.3564 -0.5593 64890TIP3 OH2 4732 5.648 11.355 8.215 -0.4979 -0.2521 -0.2116 64890TIP3 H1 4733 5.601 11.272 8.208 1.3572 -1.2570 -2.1945 64890TIP3 H2 4734 5.627 11.400 8.133 0.4428 0.1096 -0.2660 64891TIP3 OH2 4735 10.377 7.006 9.486 -0.1894 -0.1105 -0.3754 64891TIP3 H1 4736 10.321 6.933 9.461 -1.3580 0.4271 0.5365 64891TIP3 H2 4737 10.433 6.970 9.555 1.0574 -0.8208 -1.7276 64892TIP3 OH2 4738 0.918 9.047 12.156 0.4222 -0.0813 -0.7898 64892TIP3 H1 4739 0.976 8.973 12.142 0.2543 -0.5092 0.6402 64892TIP3 H2 4740 0.957 9.095 12.229 -1.1246 -0.5447 0.3994 64893TIP3 OH2 4741 11.190 3.212 12.491 0.4133 0.5293 0.2075 64893TIP3 H1 4742 11.249 3.234 12.419 1.2937 0.2540 0.8251 64893TIP3 H2 4743 11.182 3.117 12.486 -0.0458 0.5733 0.0805 64894TIP3 OH2 4744 5.171 10.041 8.271 -0.5364 0.2800 0.1796 64894TIP3 H1 4745 5.166 9.948 8.294 -4.0627 0.6813 1.7778 64894TIP3 H2 4746 5.253 10.050 8.223 1.1036 -3.1804 1.9531 64895TIP3 OH2 4747 9.723 6.594 9.188 0.0730 0.1713 -0.1953 64895TIP3 H1 4748 9.647 6.642 9.159 -0.6892 -2.2723 -2.6809 64895TIP3 H2 4749 9.688 6.512 9.224 1.4345 -0.1070 0.5956 64896TIP3 OH2 4750 3.715 2.535 8.309 0.2107 0.1834 0.2414 64896TIP3 H1 4751 3.718 2.630 8.321 0.0701 0.2107 0.0568 64896TIP3 H2 4752 3.806 2.509 8.300 0.1674 0.5146 -1.3740 64897TIP3 OH2 4753 2.868 3.989 15.134 -1.0070 0.2398 -0.6447 64897TIP3 H1 4754 2.941 3.970 15.075 -1.3672 -2.5607 -0.3364 64897TIP3 H2 4755 2.790 3.976 15.081 -1.3447 1.7285 -0.5625 64898TIP3 OH2 4756 8.004 10.890 9.326 0.2049 0.0128 -0.0164 64898TIP3 H1 4757 8.032 10.824 9.263 -1.8340 0.3006 -1.2938 64898TIP3 H2 4758 8.076 10.953 9.329 0.0314 0.4719 -2.7789 64899TIP3 OH2 4759 0.681 9.895 12.006 -0.8958 0.3191 -0.6005 64899TIP3 H1 4760 0.768 9.878 12.041 -1.6625 -0.3940 1.0846 64899TIP3 H2 4761 0.672 9.834 11.933 -0.2094 -0.0388 -0.3923 64900TIP3 OH2 4762 5.691 5.823 8.739 0.3371 -0.4372 -0.1263 64900TIP3 H1 4763 5.669 5.734 8.710 1.3025 -1.2335 1.4287 64900TIP3 H2 4764 5.621 5.846 8.800 0.0707 -0.1093 -0.5532 64901TIP3 OH2 4765 3.491 2.029 9.373 0.3105 -0.1049 -0.3326 64901TIP3 H1 4766 3.534 2.058 9.292 -0.3287 -0.6738 -0.8959 64901TIP3 H2 4767 3.556 2.044 9.442 0.4842 1.3524 -0.7959 64902TIP3 OH2 4768 5.893 7.579 14.005 -0.0414 -0.1864 -0.2344 64902TIP3 H1 4769 5.907 7.553 13.914 -0.5635 -0.1376 -0.3336 64902TIP3 H2 4770 5.906 7.498 14.055 -1.5406 -0.6362 -0.5327 64903TIP3 OH2 4771 8.408 9.423 7.807 0.4749 -0.4810 -0.1206 64903TIP3 H1 4772 8.316 9.444 7.789 0.8919 1.5997 -0.0707 64903TIP3 H2 4773 8.420 9.336 7.770 -1.2611 -0.3883 -1.0215 64904TIP3 OH2 4774 10.319 11.085 15.201 -0.2077 0.6318 -0.3216 64904TIP3 H1 4775 10.403 11.046 15.179 -0.3917 -1.5934 2.3790 64904TIP3 H2 4776 10.264 11.069 15.124 1.2869 0.3970 -1.3680 64905TIP3 OH2 4777 4.163 10.498 8.073 0.1389 0.0072 -0.3635 64905TIP3 H1 4778 4.077 10.540 8.084 0.5961 1.3849 -1.6458 64905TIP3 H2 4779 4.174 10.492 7.978 1.1623 -0.8501 -0.2091 64906TIP3 OH2 4780 8.712 8.272 12.962 0.2995 -0.5915 -0.0667 64906TIP3 H1 4781 8.676 8.202 13.016 0.3644 -0.7146 -0.1808 64906TIP3 H2 4782 8.680 8.252 12.873 -0.8558 0.2870 0.1128 64907TIP3 OH2 4783 9.975 0.266 10.985 0.8658 -0.3977 0.2195 64907TIP3 H1 4784 9.907 0.300 11.043 1.1107 -0.6503 0.6679 64907TIP3 H2 4785 10.047 0.244 11.044 0.8181 -1.4253 -0.0855 64908TIP3 OH2 4786 10.718 9.663 14.398 0.1879 0.0503 -0.1356 64908TIP3 H1 4787 10.686 9.693 14.483 0.8593 0.3406 0.0239 64908TIP3 H2 4788 10.761 9.579 14.417 -0.1667 -0.1651 -0.2859 64909TIP3 OH2 4789 3.951 5.901 12.459 0.2765 -0.2949 -0.1318 64909TIP3 H1 4790 4.007 5.871 12.530 -1.4290 0.4405 1.6355 64909TIP3 H2 4791 3.959 5.996 12.460 -0.6563 -0.2020 -0.1028 64910TIP3 OH2 4792 2.334 1.851 13.667 0.8177 -0.6335 0.2461 64910TIP3 H1 4793 2.265 1.903 13.625 2.1879 2.4811 1.5726 64910TIP3 H2 4794 2.409 1.860 13.609 0.6446 -2.7304 -0.3974 64911TIP3 OH2 4795 10.098 7.618 11.453 -0.0315 0.1238 0.1751 64911TIP3 H1 4796 10.063 7.530 11.437 0.1116 0.4156 -2.1433 64911TIP3 H2 4797 10.032 7.677 11.416 0.7749 0.8749 -0.0943 64912TIP3 OH2 4798 2.251 8.416 14.466 -0.2455 0.2464 -0.2700 64912TIP3 H1 4799 2.257 8.432 14.560 1.1823 1.7367 -0.5496 64912TIP3 H2 4800 2.274 8.324 14.456 2.5123 0.7074 0.6892 64913TIP3 OH2 4801 3.861 9.077 13.477 -0.2727 -0.1042 0.0952 64913TIP3 H1 4802 3.906 9.094 13.560 1.0394 -2.0806 -0.1382 64913TIP3 H2 4803 3.794 9.145 13.472 0.5038 0.9097 2.0990 64914TIP3 OH2 4804 4.644 8.545 12.266 -0.5046 0.1539 -0.1424 64914TIP3 H1 4805 4.632 8.606 12.339 1.1409 -0.9829 1.1572 64914TIP3 H2 4806 4.574 8.480 12.277 0.1117 -0.3748 0.8666 64915TIP3 OH2 4807 10.762 3.505 14.480 -0.1566 0.5072 -0.2609 64915TIP3 H1 4808 10.798 3.471 14.562 -1.6947 -0.6114 -0.0194 64915TIP3 H2 4809 10.691 3.564 14.507 -0.2447 0.6444 -0.7776 64916TIP3 OH2 4810 11.103 6.897 8.925 -0.3462 -0.9090 -0.1282 64916TIP3 H1 4811 11.192 6.897 8.962 -0.6681 -1.6724 0.6858 64916TIP3 H2 4812 11.106 6.829 8.857 -0.3073 -0.9489 -0.0874 64917TIP3 OH2 4813 5.847 7.248 13.566 -0.0678 0.8941 -0.0211 64917TIP3 H1 4814 5.771 7.239 13.508 1.1334 0.8089 -1.6719 64917TIP3 H2 4815 5.864 7.159 13.596 0.0088 0.7352 -0.5178 64918TIP3 OH2 4816 10.211 1.705 14.130 0.0117 -0.3482 0.5287 64918TIP3 H1 4817 10.135 1.753 14.161 0.0136 0.4780 -0.6930 64918TIP3 H2 4818 10.178 1.652 14.057 1.1354 2.4157 -2.1720 64919TIP3 OH2 4819 3.207 7.729 13.811 -0.0831 0.2265 -0.3743 64919TIP3 H1 4820 3.124 7.697 13.846 0.6618 -0.3589 0.9206 64919TIP3 H2 4821 3.182 7.777 13.732 -2.0330 2.6339 1.4967 64920TIP3 OH2 4822 9.127 8.576 13.220 -0.0131 -0.4178 -0.4888 64920TIP3 H1 4823 9.192 8.608 13.283 -0.6320 0.9896 -0.5295 64920TIP3 H2 4824 9.140 8.481 13.218 3.3205 -0.0664 -1.9133 64921TIP3 OH2 4825 0.392 10.061 9.528 0.2139 -0.5461 -0.3519 64921TIP3 H1 4826 0.382 9.986 9.586 -1.1953 -1.2065 -1.3803 64921TIP3 H2 4827 0.479 10.051 9.490 0.4645 -1.0409 0.3305 64922TIP3 OH2 4828 6.336 10.362 11.141 0.7255 -0.6256 -0.0821 64922TIP3 H1 4829 6.303 10.373 11.230 -0.5275 0.4309 -0.6616 64922TIP3 H2 4830 6.388 10.281 11.146 -0.0804 -1.0996 1.3826 64923TIP3 OH2 4831 10.763 11.039 13.714 -0.0349 -0.3330 0.2041 64923TIP3 H1 4832 10.708 11.042 13.791 0.1697 0.7643 0.3237 64923TIP3 H2 4833 10.768 10.946 13.691 -0.7178 -0.5868 1.0512 64924TIP3 OH2 4834 2.966 11.499 12.871 0.4944 -0.1032 -0.5154 64924TIP3 H1 4835 2.930 11.422 12.915 1.7265 -0.4364 -0.0610 64924TIP3 H2 4836 2.927 11.574 12.917 -0.7490 -0.4279 -0.9943 64925TIP3 OH2 4837 11.550 11.083 12.671 0.7379 0.3216 -0.2173 64925TIP3 H1 4838 11.557 11.144 12.745 -1.2191 -0.2446 0.4920 64925TIP3 H2 4839 11.632 11.033 12.673 0.3766 -0.3072 2.1728 64926TIP3 OH2 4840 0.986 4.390 14.108 0.2575 0.2186 0.7828 64926TIP3 H1 4841 0.894 4.372 14.088 0.2049 -0.3081 1.4739 64926TIP3 H2 4842 0.986 4.482 14.136 -0.3802 -0.2719 2.5507 64927TIP3 OH2 4843 0.925 9.540 8.296 -0.2392 -0.0499 0.0729 64927TIP3 H1 4844 0.984 9.612 8.318 -0.2081 -0.4793 1.5078 64927TIP3 H2 4845 0.873 9.573 8.223 0.1653 1.2139 0.3311 64928TIP3 OH2 4846 4.853 0.827 14.378 -0.2954 0.1286 0.6579 64928TIP3 H1 4847 4.830 0.734 14.366 1.4076 -0.1997 -0.5065 64928TIP3 H2 4848 4.912 0.846 14.305 -0.9480 2.2712 0.6252 64929TIP3 OH2 4849 8.271 5.372 10.960 0.1523 0.9303 0.3719 64929TIP3 H1 4850 8.326 5.325 10.898 -0.6063 -0.0154 0.3863 64929TIP3 H2 4851 8.328 5.389 11.035 0.6694 0.7917 0.0146 64930TIP3 OH2 4852 6.415 9.979 7.228 -0.0485 -0.0808 -0.4710 64930TIP3 H1 4853 6.392 9.936 7.145 -2.3354 -1.1582 0.6194 64930TIP3 H2 4854 6.451 10.063 7.203 0.7393 -0.9870 -2.5944 64931TIP3 OH2 4855 5.288 4.829 9.925 -0.2144 -0.3052 -0.2266 64931TIP3 H1 4856 5.363 4.880 9.895 -0.6179 0.9916 0.8799 64931TIP3 H2 4857 5.323 4.743 9.946 0.9362 0.2514 0.1792 64932TIP3 OH2 4858 11.483 1.156 9.279 0.6041 0.4228 0.2165 64932TIP3 H1 4859 11.497 1.203 9.361 0.7689 -1.4742 1.3562 64932TIP3 H2 4860 11.570 1.124 9.255 1.1194 3.2662 -2.3064 64933TIP3 OH2 4861 1.804 3.352 8.967 -0.6849 -0.6188 -0.0151 64933TIP3 H1 4862 1.761 3.392 9.043 0.0020 -0.4879 0.3071 64933TIP3 H2 4863 1.802 3.420 8.899 -1.8041 -0.9239 -0.3202 64934TIP3 OH2 4864 1.247 10.147 13.257 0.1656 0.1130 -0.2002 64934TIP3 H1 4865 1.294 10.196 13.325 1.4224 -3.5258 1.8973 64934TIP3 H2 4866 1.310 10.139 13.186 1.3147 -1.2114 0.8864 64935TIP3 OH2 4867 2.111 8.664 10.781 0.5082 0.2543 -0.1557 64935TIP3 H1 4868 2.032 8.636 10.827 1.6142 -0.2789 1.5375 64935TIP3 H2 4869 2.167 8.586 10.781 1.0257 0.6063 -1.3625 64936TIP3 OH2 4870 2.349 1.904 12.074 -0.4938 0.1495 -0.0681 64936TIP3 H1 4871 2.265 1.862 12.093 0.2683 -1.2578 0.3302 64936TIP3 H2 4872 2.326 1.992 12.042 -2.0680 0.1231 0.9180 64937TIP3 OH2 4873 2.278 0.151 14.680 0.3495 0.1783 -0.3539 64937TIP3 H1 4874 2.223 0.098 14.739 -0.3201 0.2574 -0.8933 64937TIP3 H2 4875 2.366 0.116 14.693 0.0876 -0.3524 0.0944 64938TIP3 OH2 4876 3.698 6.269 10.406 0.4538 0.3676 0.0369 64938TIP3 H1 4877 3.760 6.314 10.463 2.1429 -1.1562 -0.5192 64938TIP3 H2 4878 3.745 6.258 10.323 -0.0024 -2.0642 0.0299 64939TIP3 OH2 4879 1.170 3.627 9.490 -0.2862 -0.1856 0.3831 64939TIP3 H1 4880 1.184 3.611 9.397 2.3803 -0.8055 0.8032 64939TIP3 H2 4881 1.160 3.722 9.496 0.1462 -0.0715 -0.4858 64940TIP3 OH2 4882 1.338 0.596 14.502 -0.1409 -0.1275 0.0796 64940TIP3 H1 4883 1.425 0.560 14.484 0.4187 0.9235 0.5973 64940TIP3 H2 4884 1.314 0.562 14.588 -0.1786 -0.3074 -0.0033 64941TIP3 OH2 4885 0.260 1.212 11.387 -0.5719 -0.2182 -0.4651 64941TIP3 H1 4886 0.302 1.200 11.302 -1.3117 -3.5198 -0.4882 64941TIP3 H2 4887 0.322 1.174 11.449 -0.9457 0.3015 0.2357 64942TIP3 OH2 4888 9.685 1.197 11.480 0.3714 -0.2532 -0.8497 64942TIP3 H1 4889 9.704 1.103 11.486 0.6987 -0.1383 -0.0808 64942TIP3 H2 4890 9.770 1.239 11.483 0.1915 0.0982 -0.7148 64943TIP3 OH2 4891 3.084 9.107 8.326 -0.2396 0.2109 -0.4141 64943TIP3 H1 4892 3.058 9.136 8.414 1.3889 0.3623 0.0491 64943TIP3 H2 4893 3.027 9.032 8.308 -0.7412 0.3028 0.6807 64944TIP3 OH2 4894 2.724 0.026 12.024 -0.0329 0.3217 0.3344 64944TIP3 H1 4895 2.712 0.028 11.929 -0.6279 -0.9737 0.3603 64944TIP3 H2 4896 2.728 0.118 12.050 -0.3080 0.6955 -0.8829 64945TIP3 OH2 4897 0.208 3.866 11.861 -0.3988 -0.0607 -1.0399 64945TIP3 H1 4898 0.213 3.772 11.875 -2.9115 -0.1698 -0.3942 64945TIP3 H2 4899 0.136 3.895 11.917 1.2892 2.5337 -0.0303 64946TIP3 OH2 4900 2.801 4.903 13.590 0.2184 -0.0161 0.8272 64946TIP3 H1 4901 2.746 4.861 13.656 -1.6340 -2.4583 -1.9807 64946TIP3 H2 4902 2.875 4.842 13.579 -0.7684 -0.9929 -0.9401 64947TIP3 OH2 4903 3.806 4.875 13.404 0.4416 0.4179 0.7356 64947TIP3 H1 4904 3.897 4.867 13.376 1.3000 0.0065 3.4020 64947TIP3 H2 4905 3.777 4.785 13.418 -0.8049 0.4648 -1.1091 64948TIP3 OH2 4906 9.900 1.957 11.622 0.0098 -0.1693 -0.3531 64948TIP3 H1 4907 9.882 2.016 11.695 -1.7753 -1.3181 0.1897 64948TIP3 H2 4908 9.849 1.993 11.549 1.0069 0.4153 -0.7806 64949TIP3 OH2 4909 8.744 3.938 8.458 -0.1035 0.3426 -0.8824 64949TIP3 H1 4910 8.765 4.031 8.460 0.1637 0.2722 0.1385 64949TIP3 H2 4911 8.824 3.896 8.427 -0.0646 0.4028 -0.8628 64950TIP3 OH2 4912 0.680 7.471 10.053 0.2239 -0.1215 0.2400 64950TIP3 H1 4913 0.589 7.443 10.059 -0.2186 1.3309 0.5617 64950TIP3 H2 4914 0.716 7.454 10.140 0.1780 -0.3724 0.2127 64951TIP3 OH2 4915 10.025 0.979 14.518 0.2211 0.5529 0.6070 64951TIP3 H1 4916 9.986 0.950 14.435 -2.3096 -1.6307 2.3874 64951TIP3 H2 4917 9.982 1.063 14.536 -2.2932 -0.8136 1.4886 64952TIP3 OH2 4918 1.572 1.156 11.972 -0.2863 -0.0508 -0.0235 64952TIP3 H1 4919 1.626 1.080 11.954 1.3763 1.3787 -1.4624 64952TIP3 H2 4920 1.535 1.140 12.059 -0.4101 -2.6723 -0.4942 64953TIP3 OH2 4921 0.648 8.061 8.901 1.2203 0.0592 -0.4108 64953TIP3 H1 4922 0.598 8.119 8.958 -0.2643 -0.7968 -0.7783 64953TIP3 H2 4923 0.687 7.996 8.960 2.4300 1.0693 -0.0597 64954TIP3 OH2 4924 5.984 10.896 11.660 -0.4316 -0.0108 0.2638 64954TIP3 H1 4925 5.972 10.810 11.700 -0.7175 -0.3659 -0.5671 64954TIP3 H2 4926 5.948 10.887 11.572 2.8497 -0.1550 -1.2252 64955TIP3 OH2 4927 3.573 6.596 13.480 -0.1535 0.1184 -0.1030 64955TIP3 H1 4928 3.648 6.614 13.537 -0.2099 1.3617 -0.3862 64955TIP3 H2 4929 3.612 6.582 13.394 -0.0173 -2.3430 0.2880 64956TIP3 OH2 4930 3.229 6.641 14.576 -0.2265 0.2510 -0.4021 64956TIP3 H1 4931 3.264 6.679 14.495 -0.7060 2.4531 0.3620 64956TIP3 H2 4932 3.304 6.596 14.614 0.1777 -0.2585 -1.7153 64957TIP3 OH2 4933 4.984 7.225 14.929 0.6706 0.7732 -0.1562 64957TIP3 H1 4934 4.889 7.229 14.943 0.5275 -2.3345 0.4544 64957TIP3 H2 4935 5.021 7.278 14.999 -0.5662 -2.1135 2.9768 64958TIP3 OH2 4936 5.145 8.117 10.844 0.6698 -0.2181 -0.1989 64958TIP3 H1 4937 5.096 8.085 10.920 0.4832 -0.8293 -0.5726 64958TIP3 H2 4938 5.224 8.155 10.882 0.3136 0.0063 0.3454 64959TIP3 OH2 4939 4.283 10.275 14.582 0.3326 0.3556 0.2716 64959TIP3 H1 4940 4.346 10.217 14.625 0.3858 -0.1537 -0.4622 64959TIP3 H2 4941 4.334 10.320 14.515 -0.1990 -0.5331 -0.7549 64960TIP3 OH2 4942 0.976 11.354 10.542 -0.2461 0.0079 0.4203 64960TIP3 H1 4943 1.030 11.362 10.621 -1.5757 -0.7441 1.4332 64960TIP3 H2 4944 1.038 11.325 10.475 1.2198 2.0820 0.7679 64961TIP3 OH2 4945 0.548 8.000 13.696 0.0498 0.4553 0.1958 64961TIP3 H1 4946 0.480 8.065 13.716 1.5624 2.4398 -0.7216 64961TIP3 H2 4947 0.624 8.029 13.746 0.4796 -1.2874 0.6182 64962TIP3 OH2 4948 3.315 4.065 12.224 0.5901 0.7257 -0.0037 64962TIP3 H1 4949 3.258 4.037 12.296 0.6100 -0.1584 -0.3174 64962TIP3 H2 4950 3.272 4.033 12.145 1.3495 0.3305 -0.2673 64963TIP3 OH2 4951 0.314 4.686 13.472 -0.1834 0.1237 0.2116 64963TIP3 H1 4952 0.261 4.748 13.522 1.7273 3.3075 -1.4184 64963TIP3 H2 4953 0.263 4.670 13.392 -0.4037 0.0963 0.3568 64964TIP3 OH2 4954 2.082 4.093 13.835 -0.0328 -0.7806 0.7130 64964TIP3 H1 4955 2.081 3.998 13.827 -2.2349 -0.6860 -1.0715 64964TIP3 H2 4956 2.154 4.121 13.779 0.3712 -1.3728 0.9307 64965TIP3 OH2 4957 8.792 3.972 12.431 -0.0576 -0.6693 -0.6106 64965TIP3 H1 4958 8.879 3.973 12.471 -0.0009 -0.9091 -0.7261 64965TIP3 H2 4959 8.783 4.058 12.391 -0.4566 -0.0983 0.6523 64966TIP3 OH2 4960 3.620 1.314 11.686 0.3570 -0.3907 -0.7812 64966TIP3 H1 4961 3.545 1.343 11.739 2.0448 1.2618 0.8927 64966TIP3 H2 4962 3.593 1.329 11.596 -0.2065 3.6426 -0.1721 64967TIP3 OH2 4963 5.388 7.916 14.608 0.2183 -0.0255 0.0508 64967TIP3 H1 4964 5.329 7.991 14.602 2.6025 1.9147 -0.6090 64967TIP3 H2 4965 5.374 7.881 14.696 -0.7420 1.3783 0.4756 64968TIP3 OH2 4966 2.512 10.444 13.690 0.0246 0.2366 -0.1951 64968TIP3 H1 4967 2.534 10.353 13.713 -0.3909 0.2845 0.4315 64968TIP3 H2 4968 2.583 10.496 13.727 0.0757 0.1983 -0.2377 64969TIP3 OH2 4969 1.850 6.311 12.671 0.4328 0.1698 0.1813 64969TIP3 H1 4970 1.928 6.267 12.637 0.3749 1.1805 -1.3314 64969TIP3 H2 4971 1.848 6.396 12.627 -0.2819 1.1021 1.9097 64970TIP3 OH2 4972 1.729 0.960 8.915 0.0289 -0.0490 0.8089 64970TIP3 H1 4973 1.699 0.934 9.001 0.9992 1.8188 1.7878 64970TIP3 H2 4974 1.817 0.923 8.908 -0.5637 -1.3833 -0.0108 64971TIP3 OH2 4975 7.411 8.456 9.344 0.1069 1.1622 0.1236 64971TIP3 H1 4976 7.485 8.395 9.341 -0.3631 0.6229 -0.7816 64971TIP3 H2 4977 7.420 8.499 9.429 0.5108 -0.0842 0.7422 64972TIP3 OH2 4978 8.831 10.942 10.427 -0.1712 0.3980 -0.5261 64972TIP3 H1 4979 8.765 11.005 10.456 -2.1922 -1.2937 -1.1332 64972TIP3 H2 4980 8.894 10.938 10.498 -1.2474 1.4133 0.5262 64973TIP3 OH2 4981 0.947 5.293 14.136 -0.2765 -0.2436 0.6402 64973TIP3 H1 4982 0.879 5.307 14.203 -1.2286 -0.2403 -0.3022 64973TIP3 H2 4983 0.965 5.199 14.142 -1.2224 -0.4760 0.1241 64974TIP3 OH2 4984 4.581 11.258 14.771 0.1148 0.5087 -0.2185 64974TIP3 H1 4985 4.616 11.169 14.775 -1.2229 -0.0878 -0.9615 64974TIP3 H2 4986 4.639 11.309 14.826 1.5544 -0.6104 -0.6233 64975TIP3 OH2 4987 0.968 1.898 10.945 -0.3082 0.2827 0.2669 64975TIP3 H1 4988 1.051 1.937 10.917 0.0231 -0.6443 -0.0749 64975TIP3 H2 4989 0.911 1.903 10.869 -0.2076 -0.0431 0.1674 64976TIP3 OH2 4990 2.624 9.000 12.754 0.4487 0.0256 1.3309 64976TIP3 H1 4991 2.633 9.002 12.849 -0.6998 -0.1549 1.4638 64976TIP3 H2 4992 2.702 8.954 12.724 0.2884 -0.9127 2.2797 64977TIP3 OH2 4993 4.258 8.006 12.470 -0.1901 -0.5337 -0.4047 64977TIP3 H1 4994 4.335 7.949 12.476 -0.6334 -1.3323 -1.8182 64977TIP3 H2 4995 4.294 8.092 12.448 0.3778 -0.5870 0.2574 64978TIP3 OH2 4996 11.316 5.792 13.943 -0.1906 -0.3598 0.2399 64978TIP3 H1 4997 11.323 5.789 13.847 0.2607 -0.6837 0.2824 64978TIP3 H2 4998 11.227 5.762 13.960 -0.8093 1.1417 -0.1479 64979TIP3 OH2 4999 9.649 5.053 12.861 0.1236 -0.3584 0.1058 64979TIP3 H1 5000 9.743 5.034 12.861 -0.0878 -1.6051 -1.1879 64979TIP3 H2 5001 9.639 5.122 12.796 -0.0728 -1.7790 -1.4489 64980TIP3 OH2 5002 8.195 3.125 14.543 -0.1104 -0.2317 0.0414 64980TIP3 H1 5003 8.228 3.078 14.620 0.4251 -0.2471 -0.1911 64980TIP3 H2 5004 8.167 3.210 14.577 -0.5252 -0.4920 0.3650 64981TIP3 OH2 5005 1.942 2.533 14.500 -0.0806 -0.7122 -0.0421 64981TIP3 H1 5006 1.891 2.515 14.580 1.2434 -2.1684 0.5357 64981TIP3 H2 5007 1.925 2.457 14.444 -1.2507 0.4541 -1.3241 64982TIP3 OH2 5008 4.800 7.560 13.879 0.0317 -0.4963 -0.0510 64982TIP3 H1 5009 4.841 7.561 13.793 -1.2829 -0.7870 -0.7164 64982TIP3 H2 5010 4.782 7.652 13.898 1.8168 -0.2683 0.6915 64983TIP3 OH2 5011 7.226 10.662 9.277 0.3826 0.0906 -0.2046 64983TIP3 H1 5012 7.291 10.591 9.281 1.5460 1.0691 -1.1094 64983TIP3 H2 5013 7.220 10.683 9.184 0.6348 1.6844 0.1206 64984TIP3 OH2 5014 4.414 0.775 11.169 0.4435 0.2589 0.2269 64984TIP3 H1 5015 4.507 0.755 11.166 0.3413 -0.4588 1.3053 64984TIP3 H2 5016 4.374 0.697 11.207 -0.6259 0.4880 -0.3734 64985TIP3 OH2 5017 7.666 4.173 11.607 0.2950 -0.0966 -0.1267 64985TIP3 H1 5018 7.678 4.266 11.625 -0.4166 -0.2042 0.9937 64985TIP3 H2 5019 7.754 4.136 11.613 0.6709 0.5705 -1.1481 64986TIP3 OH2 5020 10.854 9.313 7.434 0.2063 0.0861 -0.3674 64986TIP3 H1 5021 10.932 9.289 7.483 0.5378 -0.1505 -1.0061 64986TIP3 H2 5022 10.857 9.408 7.428 -0.2520 0.1845 0.7518 64987TIP3 OH2 5023 2.145 7.390 7.897 0.1601 -0.2242 0.7271 64987TIP3 H1 5024 2.185 7.387 7.810 -1.3894 -0.1320 -0.0242 64987TIP3 H2 5025 2.098 7.474 7.899 -1.0422 -0.8817 1.0734 64988TIP3 OH2 5026 3.133 11.485 10.134 0.1795 0.0462 0.9494 64988TIP3 H1 5027 3.163 11.525 10.216 2.3312 1.7422 -0.5519 64988TIP3 H2 5028 3.082 11.554 10.092 0.7001 -0.1185 0.0273 64989TIP3 OH2 5029 5.528 4.434 13.220 -0.5237 -0.2856 0.0701 64989TIP3 H1 5030 5.436 4.458 13.231 -0.8206 -0.4466 -1.7488 64989TIP3 H2 5031 5.562 4.426 13.309 -2.1313 0.2892 0.7645 64990TIP3 OH2 5032 1.545 8.528 13.585 -0.8139 0.1839 0.2712 64990TIP3 H1 5033 1.565 8.453 13.528 -0.0619 0.5492 0.0405 64990TIP3 H2 5034 1.484 8.581 13.533 -4.5575 -2.1044 1.8686 64991TIP3 OH2 5035 1.762 0.062 12.295 0.1608 -0.6800 -0.3386 64991TIP3 H1 5036 1.801 -0.024 12.307 0.2940 -0.6022 -0.2055 64991TIP3 H2 5037 1.803 0.096 12.215 -1.0398 -1.3734 -1.2842 64992TIP3 OH2 5038 1.007 0.931 12.368 0.0048 -0.0191 -0.1324 64992TIP3 H1 5039 1.008 0.944 12.273 0.6553 0.4354 -0.0690 64992TIP3 H2 5040 0.925 0.885 12.385 -0.9196 1.3328 -0.7376 64993TIP3 OH2 5041 9.053 10.678 12.814 0.3791 0.7687 0.0538 64993TIP3 H1 5042 9.060 10.692 12.720 0.9572 1.1606 0.1499 64993TIP3 H2 5043 9.143 10.681 12.846 0.1821 0.7181 0.6318 64994TIP3 OH2 5044 5.348 3.455 13.343 -0.1094 0.0501 0.3469 64994TIP3 H1 5045 5.298 3.375 13.329 -0.4231 0.1282 1.0048 64994TIP3 H2 5046 5.394 3.441 13.426 0.4774 0.2238 0.0581 64995TIP3 OH2 5047 3.649 8.003 12.714 -0.1345 -0.0136 0.4547 64995TIP3 H1 5048 3.614 7.916 12.734 -0.3839 0.6092 3.0339 64995TIP3 H2 5049 3.589 8.039 12.649 -0.2942 -1.5517 -0.3086 64996TIP3 OH2 5050 0.660 9.886 14.181 -0.3174 0.6841 0.0565 64996TIP3 H1 5051 0.658 9.837 14.098 -0.4009 -0.7839 0.8848 64996TIP3 H2 5052 0.752 9.882 14.208 -0.3319 0.9653 0.1422 64997TIP3 OH2 5053 4.309 4.167 14.770 -0.0376 0.2674 -0.0748 64997TIP3 H1 5054 4.235 4.180 14.712 0.5721 -0.4150 -1.0315 64997TIP3 H2 5055 4.382 4.210 14.726 1.0000 -2.4007 -1.1015 64998TIP3 OH2 5056 11.101 1.657 13.838 -0.1471 0.1277 -0.0767 64998TIP3 H1 5057 11.018 1.698 13.861 0.0668 0.5321 -0.0244 64998TIP3 H2 5058 11.164 1.729 13.836 0.4106 -0.3178 0.8829 64999TIP3 OH2 5059 0.780 2.362 8.026 -0.2416 -0.4570 -0.3873 64999TIP3 H1 5060 0.697 2.328 8.060 -0.1381 0.5997 0.9783 64999TIP3 H2 5061 0.756 2.440 7.976 -0.3861 -1.9536 -2.8453 65000TIP3 OH2 5062 8.680 6.954 12.650 -0.5304 0.4898 0.5494 65000TIP3 H1 5063 8.590 6.976 12.675 -0.8779 -1.4466 1.1958 65000TIP3 H2 5064 8.674 6.932 12.557 -1.0049 -0.8651 0.8806 65001TIP3 OH2 5065 7.029 7.810 14.099 0.4052 0.4464 0.1595 65001TIP3 H1 5066 6.978 7.768 14.030 0.1552 1.3383 -0.2165 65001TIP3 H2 5067 7.106 7.753 14.110 0.2078 0.0331 -0.5116 65002TIP3 OH2 5068 5.830 10.215 11.590 0.1347 0.2813 -0.1880 65002TIP3 H1 5069 5.790 10.276 11.653 -2.6087 0.3801 -1.8660 65002TIP3 H2 5070 5.805 10.128 11.621 0.0350 0.2601 -0.3252 65003TIP3 OH2 5071 0.973 8.045 9.258 0.0886 0.1865 0.1724 65003TIP3 H1 5072 1.035 8.118 9.260 -0.0163 0.3350 -0.9996 65003TIP3 H2 5073 0.942 8.036 9.348 0.5646 1.1876 0.4437 65004TIP3 OH2 5074 1.654 9.316 8.194 -0.0866 -0.4149 0.6496 65004TIP3 H1 5075 1.585 9.284 8.136 -1.0349 0.5934 1.1845 65004TIP3 H2 5076 1.627 9.405 8.218 1.8811 0.3969 0.1194 65005TIP3 OH2 5077 3.769 2.712 12.211 0.3143 -0.1298 0.4806 65005TIP3 H1 5078 3.759 2.771 12.136 0.5804 0.1411 0.6587 65005TIP3 H2 5079 3.804 2.767 12.281 -2.1996 0.2209 1.5690 65006TIP3 OH2 5080 7.026 6.067 12.681 0.0579 -0.5929 0.4087 65006TIP3 H1 5081 7.005 6.043 12.592 1.4134 -3.0443 0.6710 65006TIP3 H2 5082 6.951 6.038 12.733 -0.7384 0.8517 0.1154 65007TIP3 OH2 5083 9.265 8.699 7.882 0.1638 -0.0360 0.2902 65007TIP3 H1 5084 9.253 8.635 7.813 -0.9448 0.5078 -0.0473 65007TIP3 H2 5085 9.199 8.676 7.948 -1.9374 2.1095 -0.9027 65008TIP3 OH2 5086 3.527 5.271 9.320 -0.2533 -0.5750 -0.2986 65008TIP3 H1 5087 3.434 5.269 9.297 -0.2329 -0.6556 -0.3735 65008TIP3 H2 5088 3.553 5.362 9.304 -0.3124 -0.5581 -0.3024 65009TIP3 OH2 5089 10.795 6.392 14.838 -0.0301 -0.5650 -0.4729 65009TIP3 H1 5090 10.807 6.307 14.880 -0.3005 -0.1826 0.3915 65009TIP3 H2 5091 10.876 6.406 14.788 0.6378 -0.6794 0.5544 65010TIP3 OH2 5092 5.581 10.624 15.241 -0.4718 -0.5902 0.1489 65010TIP3 H1 5093 5.651 10.584 15.293 -0.6513 -1.0990 0.0040 65010TIP3 H2 5094 5.615 10.710 15.216 -1.3195 0.8030 3.2713 65011TIP3 OH2 5095 10.384 5.603 12.763 -0.3849 0.2126 0.3923 65011TIP3 H1 5096 10.393 5.522 12.712 -2.1164 1.3703 -1.9504 65011TIP3 H2 5097 10.469 5.645 12.756 -0.4761 0.2049 -1.4707 65012TIP3 OH2 5098 1.583 2.319 10.940 0.2970 0.1160 -0.4287 65012TIP3 H1 5099 1.642 2.245 10.953 1.1293 1.0228 1.3394 65012TIP3 H2 5100 1.548 2.337 11.027 -1.3546 0.6351 -1.1595 65013TIP3 OH2 5101 4.555 10.961 12.730 -0.0503 0.4661 -0.3089 65013TIP3 H1 5102 4.486 11.019 12.764 0.3546 2.3400 -2.4066 65013TIP3 H2 5103 4.551 10.974 12.635 2.2502 -0.4841 -0.5890 65014TIP3 OH2 5104 10.822 6.232 8.753 0.3980 0.2823 0.3177 65014TIP3 H1 5105 10.904 6.280 8.751 0.7262 -0.2814 0.1155 65014TIP3 H2 5106 10.846 6.142 8.732 -0.1288 -0.0901 1.2499 65015TIP3 OH2 5107 4.497 5.870 10.395 -0.7293 0.3719 -0.6486 65015TIP3 H1 5108 4.493 5.855 10.301 -1.9436 -0.3415 -0.5143 65015TIP3 H2 5109 4.589 5.886 10.414 -0.4504 0.3483 -1.9288 65016TIP3 OH2 5110 0.287 9.356 9.309 -0.3139 -0.7252 0.1249 65016TIP3 H1 5111 0.289 9.365 9.213 -0.4406 -3.0191 -0.1610 65016TIP3 H2 5112 0.233 9.278 9.324 -2.0214 0.7555 2.2163 65017TIP3 OH2 5113 10.769 4.112 11.804 -0.5271 0.4702 0.1422 65017TIP3 H1 5114 10.697 4.174 11.791 0.1260 0.7719 -2.5144 65017TIP3 H2 5115 10.848 4.165 11.798 0.0006 -0.3531 -0.3641 65018TIP3 OH2 5116 10.452 2.371 14.673 0.3876 0.0372 0.0725 65018TIP3 H1 5117 10.494 2.323 14.745 0.8202 1.0571 0.5355 65018TIP3 H2 5118 10.525 2.396 14.616 0.1576 0.0527 -0.2146 65019TIP3 OH2 5119 3.647 6.445 13.249 0.0731 0.3982 -0.1123 65019TIP3 H1 5120 3.673 6.516 13.191 -2.0413 1.0664 -0.3328 65019TIP3 H2 5121 3.651 6.366 13.195 -1.3233 0.9304 -1.0426 65020TIP3 OH2 5122 1.706 9.900 15.037 -0.2311 -0.8684 0.2433 65020TIP3 H1 5123 1.611 9.900 15.026 -0.1427 -0.5790 -0.5682 65020TIP3 H2 5124 1.740 9.885 14.949 0.4701 -1.5472 0.6226 65021TIP3 OH2 5125 4.243 2.557 8.949 0.0110 0.1692 -0.2322 65021TIP3 H1 5126 4.219 2.468 8.974 -4.0523 1.1058 -0.1119 65021TIP3 H2 5127 4.246 2.606 9.031 1.8204 0.2959 -0.3322 65022TIP3 OH2 5128 8.293 0.673 12.805 0.3715 0.1099 -0.5602 65022TIP3 H1 5129 8.372 0.696 12.855 -1.1184 0.1834 1.9390 65022TIP3 H2 5130 8.294 0.577 12.801 0.5943 0.1088 -0.4914 65023TIP3 OH2 5131 3.582 5.261 11.806 -0.6769 0.2409 -0.4695 65023TIP3 H1 5132 3.600 5.240 11.898 -1.3157 -0.4159 -0.4790 65023TIP3 H2 5133 3.618 5.348 11.794 1.3998 -0.5382 -0.2093 65024TIP3 OH2 5134 2.281 1.887 10.032 0.1258 -0.3541 -0.0981 65024TIP3 H1 5135 2.247 1.798 10.018 -1.1392 0.3127 -1.5265 65024TIP3 H2 5136 2.244 1.913 10.117 -1.8165 -0.2088 -0.9236 65025TIP3 OH2 5137 9.288 2.262 13.654 -0.0408 0.4511 -0.0612 65025TIP3 H1 5138 9.288 2.266 13.750 -1.4888 -1.7374 0.1093 65025TIP3 H2 5139 9.378 2.242 13.630 -0.1565 -1.8206 1.1110 65026TIP3 OH2 5140 9.771 11.547 7.720 -0.2621 -0.1035 0.5615 65026TIP3 H1 5141 9.750 11.514 7.808 0.3518 -0.8562 0.4342 65026TIP3 H2 5142 9.849 11.498 7.694 -1.9562 -1.9229 -1.5223 65027TIP3 OH2 5143 2.432 8.383 7.965 0.2972 0.3137 -0.1155 65027TIP3 H1 5144 2.352 8.432 7.985 -0.2264 -0.7167 0.3897 65027TIP3 H2 5145 2.420 8.354 7.874 0.6103 1.1054 -0.4172 65028TIP3 OH2 5146 7.513 3.803 12.548 -0.1458 -0.1965 -0.1071 65028TIP3 H1 5147 7.458 3.805 12.626 0.9148 -1.6104 0.7186 65028TIP3 H2 5148 7.568 3.726 12.559 1.2677 0.5694 -1.4139 65029TIP3 OH2 5149 10.322 9.852 7.178 0.2987 -0.3951 -0.2887 65029TIP3 H1 5150 10.377 9.898 7.241 0.2411 -0.5237 -0.1415 65029TIP3 H2 5151 10.253 9.915 7.156 -0.4186 -0.7749 0.7589 65030TIP3 OH2 5152 3.603 1.232 10.627 0.3686 -0.2181 -0.1598 65030TIP3 H1 5153 3.608 1.328 10.632 -1.1368 -0.0824 -0.7682 65030TIP3 H2 5154 3.609 1.203 10.718 0.8673 0.4422 0.0327 65031TIP3 OH2 5155 3.189 5.541 12.655 -0.0583 -0.3988 -0.1281 65031TIP3 H1 5156 3.147 5.514 12.573 0.8627 0.4245 -0.9039 65031TIP3 H2 5157 3.142 5.620 12.681 -0.8941 -1.1191 0.6076 65032TIP3 OH2 5158 8.483 2.354 9.690 0.1830 0.0612 -0.2744 65032TIP3 H1 5159 8.504 2.447 9.693 1.1446 -0.1737 0.9709 65032TIP3 H2 5160 8.509 2.320 9.775 0.0548 -1.4021 -0.7840 65033TIP3 OH2 5161 5.885 9.379 9.629 0.1401 0.2110 -0.3231 65033TIP3 H1 5162 5.805 9.340 9.662 0.2267 -0.1962 -0.5880 65033TIP3 H2 5163 5.857 9.461 9.588 -0.0192 0.5090 0.3777 65034TIP3 OH2 5164 9.636 8.672 11.489 0.9078 -0.8019 -0.2269 65034TIP3 H1 5165 9.715 8.684 11.436 1.2838 -0.9383 0.2972 65034TIP3 H2 5166 9.649 8.588 11.533 1.3828 0.0577 1.3769 65035TIP3 OH2 5167 9.016 0.957 11.485 -0.0132 0.0671 0.2905 65035TIP3 H1 5168 9.045 0.987 11.399 1.4442 0.5212 0.9065 65035TIP3 H2 5169 9.049 0.867 11.492 -0.4458 -0.1004 0.2467 65036TIP3 OH2 5170 8.639 5.487 11.471 0.3175 -0.1510 -0.7718 65036TIP3 H1 5171 8.651 5.551 11.400 1.1797 0.1264 -0.3912 65036TIP3 H2 5172 8.727 5.470 11.503 -0.1036 0.2707 0.7000 65037TIP3 OH2 5173 3.705 4.582 14.305 -0.3810 -0.4639 -0.0715 65037TIP3 H1 5174 3.683 4.590 14.212 0.2347 -0.7136 -0.2505 65037TIP3 H2 5175 3.633 4.532 14.343 -0.6103 -0.4088 -0.4291 65038TIP3 OH2 5176 3.500 8.386 14.236 -0.0990 0.0746 0.7900 65038TIP3 H1 5177 3.410 8.373 14.206 0.5089 0.3389 -1.3312 65038TIP3 H2 5178 3.514 8.481 14.227 0.5373 -0.0305 0.6504 65039TIP3 OH2 5179 2.421 0.522 10.590 -0.2834 0.7823 0.4974 65039TIP3 H1 5180 2.447 0.557 10.676 -0.2301 0.9346 0.4187 65039TIP3 H2 5181 2.345 0.467 10.609 0.3114 0.0412 0.7855 65040TIP3 OH2 5182 4.525 7.238 14.899 -0.0396 0.2204 0.5747 65040TIP3 H1 5183 4.430 7.230 14.905 -0.1657 1.1657 0.0404 65040TIP3 H2 5184 4.552 7.164 14.845 -0.4864 0.0378 0.5946 65041TIP3 OH2 5185 4.692 1.922 15.175 -0.0031 -0.8169 0.3528 65041TIP3 H1 5186 4.666 1.851 15.235 -0.2959 -0.4429 0.6754 65041TIP3 H2 5187 4.655 2.001 15.214 0.4973 -0.4537 0.1073 65042TIP3 OH2 5188 5.252 0.535 14.217 -0.1410 0.1904 -0.6190 65042TIP3 H1 5189 5.290 0.563 14.133 -0.2642 2.3789 -0.0157 65042TIP3 H2 5190 5.307 0.577 14.283 -1.5188 0.5821 0.3328 65043TIP3 OH2 5191 2.398 2.043 9.275 -0.5468 0.8179 -0.7566 65043TIP3 H1 5192 2.307 2.015 9.283 0.1823 -1.1240 2.4037 65043TIP3 H2 5193 2.393 2.126 9.229 -3.5232 -0.9702 -4.2159 65044TIP3 OH2 5194 8.739 0.910 8.414 -0.0827 -0.2820 0.2238 65044TIP3 H1 5195 8.788 0.990 8.436 -0.0499 -0.6179 1.4668 65044TIP3 H2 5196 8.649 0.929 8.441 -0.3182 -0.2550 -0.5582 65045TIP3 OH2 5197 2.638 9.114 13.918 -0.0970 -0.8511 0.7313 65045TIP3 H1 5198 2.715 9.065 13.890 1.7953 1.4602 1.5399 65045TIP3 H2 5199 2.661 9.148 14.005 -1.3492 1.1977 0.3396 65046TIP3 OH2 5200 5.761 3.916 13.781 0.0110 0.0874 -0.3696 65046TIP3 H1 5201 5.721 3.837 13.745 -1.3861 1.6108 -2.3884 65046TIP3 H2 5202 5.690 3.958 13.831 0.6009 0.3015 0.3069 65047TIP3 OH2 5203 0.547 7.706 10.625 0.2754 -0.1129 -0.4609 65047TIP3 H1 5204 0.509 7.641 10.683 0.5267 0.1659 0.0207 65047TIP3 H2 5205 0.636 7.719 10.659 0.4327 0.0338 -0.9214 65048TIP3 OH2 5206 7.024 7.464 12.309 0.2148 -0.1165 0.5479 65048TIP3 H1 5207 7.007 7.496 12.398 0.3200 1.1529 0.1302 65048TIP3 H2 5208 7.016 7.541 12.253 1.7774 -0.5470 -0.3517 65049TIP3 OH2 5209 8.805 9.696 9.716 -0.1770 -0.2908 0.2101 65049TIP3 H1 5210 8.842 9.764 9.659 -0.4384 -0.4276 -0.1297 65049TIP3 H2 5211 8.862 9.620 9.701 0.6271 0.0877 1.2280 65050TIP3 OH2 5212 11.585 2.834 8.422 0.4421 0.0849 -0.5945 65050TIP3 H1 5213 11.592 2.928 8.404 -0.6014 0.0944 -1.0337 65050TIP3 H2 5214 11.491 2.817 8.419 0.4998 -0.6982 0.9254 65051TIP3 OH2 5215 8.280 2.754 9.728 -0.2624 0.4527 -0.6997 65051TIP3 H1 5216 8.351 2.691 9.741 -0.4845 0.2980 -0.1948 65051TIP3 H2 5217 8.308 2.832 9.775 0.9650 1.5136 -3.0358 65052TIP3 OH2 5218 9.520 9.239 14.956 -0.2321 0.5643 -0.5996 65052TIP3 H1 5219 9.543 9.154 14.993 0.5355 1.4211 0.9864 65052TIP3 H2 5220 9.603 9.274 14.923 -0.5337 0.7309 -1.2075 65053TIP3 OH2 5221 4.521 8.404 13.263 0.5871 -0.7217 -0.0217 65053TIP3 H1 5222 4.538 8.441 13.351 0.1820 0.3571 -0.3756 65053TIP3 H2 5223 4.428 8.418 13.249 0.3939 -2.0301 -0.1364 65054TIP3 OH2 5224 5.000 6.558 14.034 0.0163 0.2347 -0.0659 65054TIP3 H1 5225 5.042 6.639 14.004 -0.9630 0.7829 -0.0212 65054TIP3 H2 5226 4.963 6.581 14.119 -0.6337 -0.1345 -0.2413 65055TIP3 OH2 5227 8.543 11.086 15.732 0.0738 0.0729 0.0668 65055TIP3 H1 5228 8.467 11.066 15.678 0.1657 0.8382 -0.3588 65055TIP3 H2 5229 8.528 11.176 15.763 0.7386 0.1835 0.0835 65056TIP3 OH2 5230 3.606 0.464 8.245 -0.0167 0.4922 -0.3869 65056TIP3 H1 5231 3.653 0.536 8.286 1.4691 1.8408 -4.0239 65056TIP3 H2 5232 3.673 0.400 8.224 -1.2523 -1.9053 2.3246 65057TIP3 OH2 5233 4.334 2.539 10.439 0.7306 -0.1504 -0.4006 65057TIP3 H1 5234 4.381 2.579 10.513 0.2508 -0.2978 -0.0088 65057TIP3 H2 5235 4.281 2.470 10.479 -0.3100 0.4260 -0.7356 65058TIP3 OH2 5236 0.166 11.564 11.501 0.5067 0.3163 -0.0774 65058TIP3 H1 5237 0.179 11.474 11.473 1.2401 0.1399 0.7919 65058TIP3 H2 5238 0.111 11.603 11.432 -1.2683 -1.2482 0.3826 65059TIP3 OH2 5239 11.368 4.056 13.141 -0.3933 0.4610 0.8227 65059TIP3 H1 5240 11.399 4.133 13.189 0.5926 0.6216 -0.0451 65059TIP3 H2 5241 11.446 4.002 13.130 -0.6193 0.3760 -0.5040 65060TIP3 OH2 5242 1.998 6.064 8.861 0.0181 -0.2758 -0.3216 65060TIP3 H1 5243 1.967 5.997 8.801 2.2817 -0.8571 -0.9329 65060TIP3 H2 5244 2.037 6.015 8.934 0.6331 0.3674 -0.2047 65061TIP3 OH2 5245 8.548 2.634 9.753 -0.0632 0.0131 -0.0848 65061TIP3 H1 5246 8.539 2.596 9.840 -1.7125 -0.7509 -0.5408 65061TIP3 H2 5247 8.630 2.682 9.756 -0.2749 0.3596 2.0304 65062TIP3 OH2 5248 7.720 7.146 10.048 -0.1303 0.4159 -0.1658 65062TIP3 H1 5249 7.736 7.089 9.973 0.9842 1.3254 -0.6566 65062TIP3 H2 5250 7.696 7.230 10.010 0.6604 0.9491 0.4672 65063TIP3 OH2 5251 3.303 4.406 12.340 0.6854 0.6634 -0.3845 65063TIP3 H1 5252 3.334 4.466 12.273 0.9813 0.5766 -0.3299 65063TIP3 H2 5253 3.335 4.443 12.422 0.7577 0.5014 -0.3389 65064TIP3 OH2 5254 4.892 0.254 14.360 0.1708 -0.7085 0.7049 65064TIP3 H1 5255 4.830 0.191 14.323 -0.7211 0.1197 0.7662 65064TIP3 H2 5256 4.970 0.202 14.378 0.5369 -1.2322 -1.9786 65065TIP3 OH2 5257 1.460 9.671 9.357 -0.2668 -0.1984 -0.7774 65065TIP3 H1 5258 1.435 9.624 9.436 -2.5550 -0.5421 -1.6396 65065TIP3 H2 5259 1.548 9.639 9.337 0.4125 -0.0244 1.6422 65066TIP3 OH2 5260 11.278 9.640 12.956 0.2147 -0.0196 -0.1022 65066TIP3 H1 5261 11.347 9.575 12.945 -0.2353 -0.3065 -1.4542 65066TIP3 H2 5262 11.324 9.723 12.968 0.9055 0.1875 -3.2196 65067TIP3 OH2 5263 4.281 11.246 12.928 -0.1572 -0.3314 -0.2372 65067TIP3 H1 5264 4.281 11.201 12.844 0.9309 -0.1288 -0.3686 65067TIP3 H2 5265 4.368 11.227 12.965 -1.4839 -2.5478 2.0264 65068TIP3 OH2 5266 11.453 0.755 11.789 0.0352 -0.4096 0.3683 65068TIP3 H1 5267 11.433 0.841 11.826 -0.9731 -0.4428 -0.0729 65068TIP3 H2 5268 11.544 0.739 11.813 0.0519 0.5217 0.9600 65069TIP3 OH2 5269 6.859 9.579 13.976 0.1066 -0.3861 -0.4250 65069TIP3 H1 5270 6.839 9.488 13.997 -0.7893 0.2883 1.8866 65069TIP3 H2 5271 6.888 9.576 13.885 -0.2155 -2.9240 -0.5197 65070TIP3 OH2 5272 10.460 8.924 12.698 0.3614 0.2984 -0.1583 65070TIP3 H1 5273 10.544 8.925 12.653 0.4372 -0.3163 -0.0361 65070TIP3 H2 5274 10.409 8.992 12.654 0.8863 0.6095 -0.2934 65071TIP3 OH2 5275 5.864 4.695 11.878 0.2570 0.5971 -0.1691 65071TIP3 H1 5276 5.932 4.745 11.832 1.2757 -1.3409 -0.8936 65071TIP3 H2 5277 5.801 4.671 11.810 -0.1507 0.7581 0.1469 65072TIP3 OH2 5278 6.040 6.012 10.358 0.0888 0.0607 0.4141 65072TIP3 H1 5279 6.071 6.102 10.368 1.0641 -0.3831 1.6021 65072TIP3 H2 5280 6.111 5.968 10.311 1.2122 -0.8698 2.8076 65073TIP3 OH2 5281 1.921 6.246 10.850 0.0097 -0.0801 -0.5361 65073TIP3 H1 5282 2.009 6.214 10.833 0.7698 0.7358 1.5200 65073TIP3 H2 5283 1.933 6.316 10.915 -2.2067 -0.4596 0.3855 65074TIP3 OH2 5284 9.369 1.060 12.005 0.0779 0.4625 -0.3302 65074TIP3 H1 5285 9.306 1.103 11.947 0.0242 0.6433 -0.1407 65074TIP3 H2 5286 9.448 1.113 11.997 0.3329 0.0042 -0.8723 65075TIP3 OH2 5287 11.433 10.046 8.269 -0.2853 -0.8209 0.1610 65075TIP3 H1 5288 11.442 10.024 8.176 -0.7829 1.1074 -0.3900 65075TIP3 H2 5289 11.343 10.023 8.291 -0.1937 -1.1955 0.1600 65076TIP3 OH2 5290 7.133 7.793 10.618 0.1401 0.1759 -0.4019 65076TIP3 H1 5291 7.220 7.762 10.640 -0.4066 -0.9974 0.2066 65076TIP3 H2 5292 7.087 7.798 10.702 -0.1451 1.5576 -0.6217 65077TIP3 OH2 5293 0.748 4.822 13.564 0.5351 0.6483 -0.4064 65077TIP3 H1 5294 0.746 4.732 13.595 2.7035 0.9949 0.9845 65077TIP3 H2 5295 0.656 4.846 13.553 -0.1031 -1.6863 -0.8076 65078TIP3 OH2 5296 10.268 5.186 8.443 -0.3913 -0.4675 0.7306 65078TIP3 H1 5297 10.287 5.264 8.391 -2.8087 0.4785 1.1209 65078TIP3 H2 5298 10.334 5.122 8.415 -0.1316 0.7470 -1.7536 65079TIP3 OH2 5299 2.590 1.401 13.271 -0.0597 -0.5189 -0.2781 65079TIP3 H1 5300 2.502 1.384 13.307 -0.2005 -0.3749 -0.5551 65079TIP3 H2 5301 2.643 1.423 13.348 -0.2876 -0.5064 -0.1214 65080TIP3 OH2 5302 7.211 1.746 8.690 0.1991 -0.2286 -0.4916 65080TIP3 H1 5303 7.286 1.750 8.749 0.7480 -1.4331 -1.0802 65080TIP3 H2 5304 7.136 1.733 8.747 0.7499 -1.6140 -0.0531 65081TIP3 OH2 5305 1.478 9.415 14.735 0.4354 -0.3003 -0.2860 65081TIP3 H1 5306 1.462 9.324 14.760 0.1204 -0.1315 0.1376 65081TIP3 H2 5307 1.405 9.463 14.774 -0.4075 -0.0955 -2.0412 65082TIP3 OH2 5308 5.495 6.674 14.334 -0.4596 -0.1351 -0.0376 65082TIP3 H1 5309 5.544 6.591 14.334 -1.3466 -0.6700 0.2763 65082TIP3 H2 5310 5.539 6.728 14.268 0.6054 -0.5709 0.3013 65083TIP3 OH2 5311 8.995 9.074 9.937 -0.6017 -0.2534 -0.3980 65083TIP3 H1 5312 8.976 9.041 9.849 0.4235 1.1605 -1.2077 65083TIP3 H2 5313 9.089 9.058 9.948 -0.6603 -0.1243 0.3104 65084TIP3 OH2 5314 7.461 9.167 8.192 1.0072 -0.1510 -0.2071 65084TIP3 H1 5315 7.548 9.175 8.231 -0.1712 1.1685 2.4022 65084TIP3 H2 5316 7.409 9.120 8.257 -0.6804 0.6873 -0.8813 65085TIP3 OH2 5317 11.329 1.885 9.938 0.7709 0.7416 0.1981 65085TIP3 H1 5318 11.416 1.873 9.901 1.2563 1.8590 0.9292 65085TIP3 H2 5319 11.288 1.799 9.930 2.3970 -0.1615 0.9741 65086TIP3 OH2 5320 5.714 10.801 14.164 0.5043 -0.1075 0.0290 65086TIP3 H1 5321 5.696 10.731 14.101 -0.5219 -1.0162 1.2970 65086TIP3 H2 5322 5.809 10.801 14.173 0.8627 1.0636 -2.6049 65087TIP3 OH2 5323 6.187 10.886 8.840 0.3353 0.4826 -0.5107 65087TIP3 H1 5324 6.108 10.888 8.894 -0.3408 -0.3402 -1.4339 65087TIP3 H2 5325 6.254 10.927 8.894 -0.0648 -1.1475 1.3175 65088TIP3 OH2 5326 5.359 5.155 13.949 0.1649 -0.4930 0.4971 65088TIP3 H1 5327 5.346 5.144 13.855 -1.2981 -0.7313 0.7035 65088TIP3 H2 5328 5.454 5.165 13.959 0.1646 4.4706 -1.5502 65089TIP3 OH2 5329 2.171 10.995 13.212 0.0276 0.4293 0.1879 65089TIP3 H1 5330 2.220 10.960 13.285 0.0678 0.1269 0.0155 65089TIP3 H2 5331 2.138 10.919 13.165 0.3410 0.6123 -0.3390 65090TIP3 OH2 5332 9.788 5.273 12.450 0.5013 -0.1168 -0.2377 65090TIP3 H1 5333 9.873 5.281 12.407 -0.1854 0.1052 -1.6140 65090TIP3 H2 5334 9.739 5.213 12.395 -0.2105 -0.3182 0.5959 65091TIP3 OH2 5335 11.411 1.219 14.323 0.4382 0.1017 0.0225 65091TIP3 H1 5336 11.428 1.235 14.230 1.5469 0.2891 0.2384 65091TIP3 H2 5337 11.362 1.137 14.325 -0.9684 0.8936 -0.8118 65092TIP3 OH2 5338 2.805 10.498 8.428 -0.3828 0.5590 -0.2940 65092TIP3 H1 5339 2.735 10.452 8.473 0.6064 -0.6859 0.0406 65092TIP3 H2 5340 2.868 10.430 8.405 1.3252 1.7537 0.5576 65093TIP3 OH2 5341 10.928 1.962 9.382 0.3640 -0.2258 0.1768 65093TIP3 H1 5342 10.883 1.978 9.465 -1.3108 -1.5790 -0.4154 65093TIP3 H2 5343 10.981 2.041 9.368 0.6568 0.0616 2.4789 65094TIP3 OH2 5344 10.633 9.297 8.407 0.6729 0.1058 0.0416 65094TIP3 H1 5345 10.568 9.227 8.413 1.5537 -0.6134 1.5828 65094TIP3 H2 5346 10.676 9.281 8.322 0.9515 -1.3261 0.4184 65095TIP3 OH2 5347 0.271 0.794 7.701 -0.1414 -0.6577 0.1351 65095TIP3 H1 5348 0.308 0.785 7.788 -0.1411 -1.0794 0.0920 65095TIP3 H2 5349 0.177 0.775 7.713 -0.1023 -0.9348 0.0065 65096TIP3 OH2 5350 8.918 2.031 12.853 -0.2132 -0.0917 0.4953 65096TIP3 H1 5351 9.000 1.996 12.818 -0.8691 -0.4599 -0.7282 65096TIP3 H2 5352 8.864 1.953 12.869 -0.7926 0.2122 0.0480 65097TIP3 OH2 5353 10.624 0.849 15.469 -0.2122 0.2400 -0.0980 65097TIP3 H1 5354 10.529 0.851 15.480 -0.4295 -1.4912 -1.1561 65097TIP3 H2 5355 10.643 0.757 15.449 1.3668 0.9641 -2.3431 65098TIP3 OH2 5356 10.480 4.766 9.997 -0.5437 -0.3144 -1.1591 65098TIP3 H1 5357 10.450 4.722 10.077 0.5324 -0.0626 -0.5898 65098TIP3 H2 5358 10.534 4.700 9.953 0.8851 0.3257 -0.4191 65099TIP3 OH2 5359 3.541 1.483 12.098 0.2792 -0.0713 0.0287 65099TIP3 H1 5360 3.606 1.545 12.131 1.1618 -0.7925 -0.3053 65099TIP3 H2 5361 3.458 1.513 12.136 0.9091 0.4396 1.0609 65100TIP3 OH2 5362 1.655 7.395 9.831 -0.1952 0.8779 -0.0775 65100TIP3 H1 5363 1.741 7.401 9.788 0.6242 -0.8341 1.1601 65100TIP3 H2 5364 1.673 7.417 9.922 -0.5806 -1.5132 0.6421 65101TIP3 OH2 5365 3.207 0.464 13.709 0.4580 -0.2821 -0.5163 65101TIP3 H1 5366 3.246 0.406 13.774 -2.6013 -1.8043 0.1618 65101TIP3 H2 5367 3.166 0.533 13.761 -2.5730 -1.8601 -0.5945 65102TIP3 OH2 5368 2.368 9.667 12.619 0.2409 -0.5603 -0.2797 65102TIP3 H1 5369 2.405 9.593 12.668 -0.9740 -1.4882 -0.6956 65102TIP3 H2 5370 2.289 9.631 12.578 -0.3344 0.9561 -0.5709 65103TIP3 OH2 5371 2.833 0.919 8.168 -0.2801 -0.1178 -0.0466 65103TIP3 H1 5372 2.886 0.927 8.247 -0.2619 -0.1486 -0.0556 65103TIP3 H2 5373 2.830 1.008 8.132 -1.2721 0.1414 0.6299 65104TIP3 OH2 5374 10.626 3.979 12.243 0.3200 -0.6030 -0.3240 65104TIP3 H1 5375 10.592 3.890 12.243 -2.8706 0.4948 0.8726 65104TIP3 H2 5376 10.672 3.987 12.327 0.0439 -0.9239 -0.1395 65105TIP3 OH2 5377 2.559 7.668 10.490 -0.2384 -0.0510 0.0606 65105TIP3 H1 5378 2.532 7.727 10.420 -2.9154 -1.4000 -0.1772 65105TIP3 H2 5379 2.551 7.720 10.570 2.4126 1.3664 -0.5094 65106TIP3 OH2 5380 3.763 4.132 9.678 -0.0024 0.6534 0.0726 65106TIP3 H1 5381 3.848 4.171 9.658 -0.7449 2.4091 0.1047 65106TIP3 H2 5382 3.758 4.132 9.773 0.1332 0.1700 0.0785 65107TIP3 OH2 5383 7.815 2.379 11.542 0.3627 -0.3833 -0.0065 65107TIP3 H1 5384 7.754 2.441 11.504 -0.0510 -0.0556 1.1401 65107TIP3 H2 5385 7.895 2.389 11.491 -0.8494 -1.6357 -2.2796 65108TIP3 OH2 5386 8.946 5.050 14.241 0.2702 -0.1138 0.0752 65108TIP3 H1 5387 8.946 4.954 14.245 1.8805 -0.2499 -1.7096 65108TIP3 H2 5388 9.035 5.073 14.215 -0.2444 1.8563 -0.1142 65109TIP3 OH2 5389 6.899 7.348 13.642 -0.1160 0.5418 0.3335 65109TIP3 H1 5390 6.858 7.269 13.609 0.5024 -0.3793 1.6797 65109TIP3 H2 5391 6.827 7.404 13.669 -0.6009 0.9054 -1.5334 65110TIP3 OH2 5392 3.281 8.737 11.998 0.3028 -0.4424 -0.5663 65110TIP3 H1 5393 3.261 8.646 11.976 -0.0608 -0.3356 -0.6668 65110TIP3 H2 5394 3.319 8.773 11.918 -0.0107 -0.3653 -0.6819 65111TIP3 OH2 5395 6.810 4.328 14.450 -0.4730 -0.4049 1.2143 65111TIP3 H1 5396 6.895 4.284 14.441 -0.1844 -0.3461 3.1218 65111TIP3 H2 5397 6.761 4.301 14.373 0.9402 -1.2187 0.5502 65112TIP3 OH2 5398 7.694 2.489 10.398 -0.2314 0.2152 0.3462 65112TIP3 H1 5399 7.615 2.455 10.440 0.3850 -0.0894 1.2892 65112TIP3 H2 5400 7.762 2.482 10.465 0.4739 0.9941 -0.2650 65113TIP3 OH2 5401 8.901 9.346 8.266 0.2878 -0.2568 -0.1924 65113TIP3 H1 5402 8.980 9.387 8.301 0.1288 -0.0695 -0.0479 65113TIP3 H2 5403 8.904 9.256 8.299 0.7726 -0.4444 -0.7299 65114TIP3 OH2 5404 6.160 10.183 11.586 -0.5747 -0.1240 0.0299 65114TIP3 H1 5405 6.154 10.091 11.560 0.3233 -0.2875 0.3505 65114TIP3 H2 5406 6.072 10.204 11.619 -1.1457 -0.4912 -1.1845 65115TIP3 OH2 5407 3.923 0.193 8.673 0.0548 0.3152 0.1779 65115TIP3 H1 5408 3.851 0.179 8.734 -1.0735 1.0933 -0.9249 65115TIP3 H2 5409 3.893 0.264 8.616 0.0446 -1.8451 -2.7453 65116TIP3 OH2 5410 7.860 5.858 9.624 -0.4703 -0.1498 0.2455 65116TIP3 H1 5411 7.918 5.871 9.699 0.0393 -0.4881 -0.0842 65116TIP3 H2 5412 7.854 5.763 9.615 0.6587 -0.1328 -1.0377 65117TIP3 OH2 5413 8.929 8.224 14.410 -0.7254 0.1827 -0.5978 65117TIP3 H1 5414 8.940 8.134 14.439 -0.2193 0.2649 -0.5355 65117TIP3 H2 5415 8.896 8.271 14.487 0.8062 0.4445 -0.0750 65118TIP3 OH2 5416 6.507 7.745 11.528 0.1330 0.1724 -0.2794 65118TIP3 H1 5417 6.532 7.816 11.469 -2.0001 0.6758 -0.6743 65118TIP3 H2 5418 6.534 7.665 11.483 -1.2031 0.5618 -1.8578 65119TIP3 OH2 5419 3.779 6.271 9.640 0.1459 0.3232 0.1730 65119TIP3 H1 5420 3.714 6.221 9.690 1.4137 -1.8693 -0.2365 65119TIP3 H2 5421 3.839 6.304 9.706 0.6415 -0.7715 0.2835 65120TIP3 OH2 5422 6.447 1.103 12.622 -0.0082 -0.1946 -0.0362 65120TIP3 H1 5423 6.466 1.194 12.643 0.2825 -0.7073 2.1372 65120TIP3 H2 5424 6.352 1.099 12.612 -0.0365 0.3158 0.0348 65121TIP3 OH2 5425 8.810 11.526 10.048 0.4222 0.8271 0.4114 65121TIP3 H1 5426 8.869 11.587 10.002 0.7145 1.2349 1.3061 65121TIP3 H2 5427 8.856 11.442 10.044 0.2288 0.7493 -0.4342 65122TIP3 OH2 5428 0.145 7.398 9.983 -0.0213 -0.5701 -0.0244 65122TIP3 H1 5429 0.081 7.426 9.917 -0.1195 -0.2264 0.2113 65122TIP3 H2 5430 0.150 7.472 10.044 0.1537 -0.8400 0.2897 65123TIP3 OH2 5431 3.162 8.765 14.701 -0.3730 0.7618 0.0249 65123TIP3 H1 5432 3.215 8.783 14.779 0.0052 -2.1349 0.5470 65123TIP3 H2 5433 3.072 8.775 14.730 -0.2265 2.1872 0.0909 65124TIP3 OH2 5434 0.099 11.525 10.591 -0.2665 -0.1797 -0.0234 65124TIP3 H1 5435 0.177 11.522 10.647 0.3676 -1.4133 -0.9034 65124TIP3 H2 5436 0.127 11.576 10.515 -0.6733 0.2965 0.1429 65125TIP3 OH2 5437 10.448 10.023 15.365 -0.0167 -0.7870 -0.0630 65125TIP3 H1 5438 10.463 10.105 15.411 1.4476 -1.5909 0.9867 65125TIP3 H2 5439 10.355 10.004 15.378 -0.3583 0.6470 -0.2656 65126TIP3 OH2 5440 6.879 9.472 12.831 0.4521 0.3662 -0.1315 65126TIP3 H1 5441 6.900 9.563 12.855 1.9670 0.1151 -0.4150 65126TIP3 H2 5442 6.955 9.422 12.860 -0.3120 -0.8060 -0.1091 65127TIP3 OH2 5443 6.220 1.858 13.503 0.4592 0.1054 -0.2431 65127TIP3 H1 5444 6.292 1.795 13.491 0.4882 0.1434 -0.2712 65127TIP3 H2 5445 6.262 1.944 13.492 0.4965 0.1451 0.1794 65128TIP3 OH2 5446 8.903 4.822 12.924 0.1544 -0.5234 0.2078 65128TIP3 H1 5447 8.844 4.879 12.873 -0.7606 -1.3366 0.3252 65128TIP3 H2 5448 8.845 4.777 12.985 0.6700 -2.3943 -0.6015 65129TIP3 OH2 5449 1.305 11.228 10.031 0.4100 0.2967 -0.2260 65129TIP3 H1 5450 1.362 11.303 10.052 -0.8963 1.0704 0.6460 65129TIP3 H2 5451 1.341 11.156 10.081 0.8905 0.6615 -0.0348 65130TIP3 OH2 5452 7.043 10.906 13.056 0.3784 -0.1954 0.4483 65130TIP3 H1 5453 7.089 10.847 12.996 0.6935 1.4708 -1.0134 65130TIP3 H2 5454 6.959 10.924 13.012 -0.3322 -0.6524 1.5635 65131TIP3 OH2 5455 3.532 9.091 13.019 0.1021 -0.2031 0.7307 65131TIP3 H1 5456 3.618 9.099 13.061 0.1246 -1.1901 0.8919 65131TIP3 H2 5457 3.537 9.009 12.970 -1.3939 -1.3185 2.3276 65132TIP3 OH2 5458 9.867 8.730 11.361 0.0146 -0.7299 -0.1011 65132TIP3 H1 5459 9.852 8.821 11.385 -0.0652 -0.6448 -0.4645 65132TIP3 H2 5460 9.885 8.732 11.267 1.7739 -0.8955 0.2073 65133TIP3 OH2 5461 4.299 3.312 8.406 0.0559 -0.6271 -0.4943 65133TIP3 H1 5462 4.318 3.335 8.497 -0.4715 -0.0324 -0.5246 65133TIP3 H2 5463 4.204 3.305 8.402 0.0937 -0.9668 -0.9314 65134TIP3 OH2 5464 8.377 3.890 12.033 -0.2953 0.4728 0.0932 65134TIP3 H1 5465 8.442 3.827 12.063 -0.1005 0.8536 0.4801 65134TIP3 H2 5466 8.416 3.928 11.953 -1.4372 -1.5687 -1.5314 65135TIP3 OH2 5467 1.823 10.423 13.162 -0.0244 -0.2316 0.1547 65135TIP3 H1 5468 1.742 10.472 13.178 -0.1723 -0.7566 1.0963 65135TIP3 H2 5469 1.893 10.480 13.194 0.0425 0.4760 -1.2099 65136TIP3 OH2 5470 2.724 5.515 13.396 -0.5729 -0.5853 0.4159 65136TIP3 H1 5471 2.638 5.476 13.384 -1.4568 1.2005 0.5828 65136TIP3 H2 5472 2.744 5.501 13.489 -0.4007 -1.5112 0.2476 65137TIP3 OH2 5473 5.086 7.805 8.470 0.6321 -0.7409 -0.6063 65137TIP3 H1 5474 5.129 7.856 8.402 -0.5167 1.0187 -0.0939 65137TIP3 H2 5475 5.157 7.777 8.528 1.6094 -2.1993 -2.4242 65138TIP3 OH2 5476 5.834 7.609 12.278 -0.2264 0.2696 0.1056 65138TIP3 H1 5477 5.780 7.567 12.211 0.9709 -1.0928 -0.0719 65138TIP3 H2 5478 5.921 7.614 12.238 0.1934 0.6898 1.0551 65139TIP3 OH2 5479 1.721 10.775 12.803 -0.0544 -0.3831 0.1810 65139TIP3 H1 5480 1.807 10.806 12.775 -0.2467 1.1164 1.1287 65139TIP3 H2 5481 1.694 10.714 12.735 1.3846 -0.2310 -0.5676 65140TIP3 OH2 5482 9.176 11.130 13.633 0.3621 -0.1683 0.2500 65140TIP3 H1 5483 9.266 11.142 13.665 0.0781 -0.2226 1.0857 65140TIP3 H2 5484 9.145 11.218 13.615 -0.3130 0.0929 2.4852 65141TIP3 OH2 5485 9.347 3.190 8.955 -0.6407 -0.0142 0.8629 65141TIP3 H1 5486 9.376 3.106 8.919 0.9541 0.5211 0.8134 65141TIP3 H2 5487 9.317 3.240 8.880 3.8463 1.5844 -0.2027 65142TIP3 OH2 5488 0.848 0.217 8.447 0.1164 0.2175 0.0642 65142TIP3 H1 5489 0.923 0.190 8.499 1.0132 -1.6865 -2.0959 65142TIP3 H2 5490 0.772 0.180 8.493 0.8069 -0.7111 0.4813 65143TIP3 OH2 5491 3.528 9.720 11.761 0.1790 -0.3717 0.1746 65143TIP3 H1 5492 3.618 9.695 11.784 0.7983 -0.4809 -2.1311 65143TIP3 H2 5493 3.532 9.814 11.744 -0.3711 -0.1957 0.9523 65144TIP3 OH2 5494 9.478 11.150 13.708 0.0490 0.3800 0.0367 65144TIP3 H1 5495 9.485 11.057 13.731 1.8993 0.4830 0.0543 65144TIP3 H2 5496 9.521 11.157 13.622 -0.9654 1.0784 -0.4438 65145TIP3 OH2 5497 3.370 1.377 10.897 0.6187 -0.1807 -0.4585 65145TIP3 H1 5498 3.462 1.362 10.873 0.7590 1.9107 -1.4262 65145TIP3 H2 5499 3.367 1.468 10.927 -1.1672 -0.1795 -0.5265 65146TIP3 OH2 5500 4.922 6.283 11.753 -0.0856 -0.1370 0.5119 65146TIP3 H1 5501 4.946 6.296 11.662 1.2929 0.1592 0.9029 65146TIP3 H2 5502 4.916 6.187 11.763 0.9638 -0.2206 0.4000 65147TIP3 OH2 5503 4.100 2.019 14.874 0.0739 0.5683 -0.3824 65147TIP3 H1 5504 4.045 2.036 14.950 -0.2291 -0.6066 -0.3188 65147TIP3 H2 5505 4.104 1.923 14.868 -0.6208 0.6219 -2.3491 65148TIP3 OH2 5506 8.001 3.261 11.502 0.1173 -0.1961 -0.2215 65148TIP3 H1 5507 7.933 3.205 11.465 0.3544 -0.3921 -0.3671 65148TIP3 H2 5508 8.045 3.205 11.567 -1.5144 0.7151 1.7717 65149TIP3 OH2 5509 3.590 0.488 12.582 0.2220 0.4764 0.5053 65149TIP3 H1 5510 3.558 0.442 12.505 2.2818 -0.1371 -0.0376 65149TIP3 H2 5511 3.630 0.568 12.547 -0.2839 1.0106 1.1180 65150TIP3 OH2 5512 9.093 5.063 13.888 -0.5789 0.1367 0.7256 65150TIP3 H1 5513 9.166 5.076 13.949 -0.8945 1.1270 0.9126 65150TIP3 H2 5514 9.135 5.058 13.802 -0.3975 3.9385 0.4103 65151TIP3 OH2 5515 9.436 2.550 11.003 0.0958 0.1658 0.4229 65151TIP3 H1 5516 9.398 2.577 11.086 -1.8689 -0.4625 -0.2067 65151TIP3 H2 5517 9.480 2.467 11.023 0.5022 0.5210 1.0257 65152TIP3 OH2 5518 4.448 6.109 13.955 0.0561 0.0337 -0.4544 65152TIP3 H1 5519 4.448 6.048 14.029 2.4662 0.7551 0.2369 65152TIP3 H2 5520 4.458 6.196 13.996 3.4212 0.3169 -1.5695 65153TIP3 OH2 5521 2.831 2.640 12.019 -0.5398 0.1949 -0.5140 65153TIP3 H1 5522 2.871 2.557 11.994 -0.1700 -0.2179 1.2683 65153TIP3 H2 5523 2.905 2.699 12.032 -0.6239 0.1002 0.5090 65154TIP3 OH2 5524 9.178 6.227 12.502 0.2015 -0.5141 0.2632 65154TIP3 H1 5525 9.216 6.143 12.527 -1.6913 -1.4073 0.3082 65154TIP3 H2 5526 9.181 6.227 12.406 -0.7327 -1.1333 0.2162 65155TIP3 OH2 5527 6.745 10.411 9.981 0.8086 0.4802 0.2118 65155TIP3 H1 5528 6.827 10.457 9.997 0.3867 1.6597 -0.8320 65155TIP3 H2 5529 6.684 10.480 9.953 -0.3591 -0.4609 0.3605 65156TIP3 OH2 5530 9.035 0.814 9.144 -0.4158 0.3705 -0.6040 65156TIP3 H1 5531 8.991 0.867 9.210 -1.6637 -2.0038 0.6074 65156TIP3 H2 5532 9.061 0.876 9.076 0.2557 2.8191 1.7386 65157TIP3 OH2 5533 2.648 4.774 9.750 -0.5694 -0.3364 -0.3138 65157TIP3 H1 5534 2.669 4.786 9.657 0.0730 -0.8733 -0.2498 65157TIP3 H2 5535 2.574 4.832 9.766 1.5662 2.5790 -0.2669 65158TIP3 OH2 5536 11.333 0.946 8.879 0.0546 0.4476 -0.3445 65158TIP3 H1 5537 11.376 0.889 8.815 -1.2959 -0.5708 -0.4087 65158TIP3 H2 5538 11.257 0.896 8.908 -0.5789 1.7916 0.4334 65159TIP3 OH2 5539 7.350 4.200 10.278 -0.3339 0.1442 -0.1984 65159TIP3 H1 5540 7.293 4.124 10.277 0.4216 -0.4316 -0.9933 65159TIP3 H2 5541 7.438 4.165 10.262 0.6664 0.7147 3.1679 65160TIP3 OH2 5542 9.241 2.308 10.243 0.5037 0.0078 0.3115 65160TIP3 H1 5543 9.208 2.263 10.321 -2.0188 0.1979 -0.5362 65160TIP3 H2 5544 9.313 2.363 10.275 -1.6119 1.5211 2.9316 65161TIP3 OH2 5545 2.674 2.163 10.070 -0.4214 -0.1201 0.3776 65161TIP3 H1 5546 2.694 2.250 10.035 -1.7758 -0.8517 -2.5036 65161TIP3 H2 5547 2.579 2.154 10.058 -0.3690 -1.8317 1.0666 65162TIP3 OH2 5548 0.470 9.268 11.768 -0.3920 -0.7949 -0.4101 65162TIP3 H1 5549 0.498 9.278 11.859 0.7597 -1.4873 -0.6727 65162TIP3 H2 5550 0.378 9.295 11.768 0.4485 2.4923 0.3142 65163TIP3 OH2 5551 7.076 1.017 7.711 0.0196 0.0009 0.0660 65163TIP3 H1 5552 7.141 0.988 7.648 1.3848 0.3362 1.2599 65163TIP3 H2 5553 7.006 1.054 7.658 0.9502 -0.0731 -1.2593 65164TIP3 OH2 5554 0.526 8.888 10.322 -0.8665 -0.0303 -0.4236 65164TIP3 H1 5555 0.612 8.858 10.291 -0.9580 0.3870 -1.1178 65164TIP3 H2 5556 0.546 8.960 10.382 -0.7270 0.0900 -0.6126 65165TIP3 OH2 5557 7.459 11.440 12.040 0.1154 0.1879 0.0595 65165TIP3 H1 5558 7.502 11.501 12.101 -1.5494 0.6987 0.7837 65165TIP3 H2 5559 7.481 11.473 11.953 2.1105 -0.2515 0.3500 65166TIP3 OH2 5560 7.007 4.588 11.778 0.1098 0.4158 0.0883 65166TIP3 H1 5561 7.030 4.674 11.742 -1.4464 1.8155 2.2195 65166TIP3 H2 5562 6.920 4.600 11.816 0.2473 -1.8635 1.2873 65167TIP3 OH2 5563 6.086 6.751 9.758 -0.6105 -0.0766 0.3470 65167TIP3 H1 5564 6.151 6.746 9.828 -1.3231 -1.2288 0.9636 65167TIP3 H2 5565 6.002 6.761 9.804 -0.9206 1.2393 -0.4233 65168TIP3 OH2 5566 9.572 7.942 12.078 0.2388 -0.3568 0.3901 65168TIP3 H1 5567 9.640 7.875 12.084 0.0221 -0.5430 0.7852 65168TIP3 H2 5568 9.613 8.014 12.030 -0.8067 -2.4351 -4.2175 65169TIP3 OH2 5569 6.881 10.752 8.171 0.4120 0.0184 0.4522 65169TIP3 H1 5570 6.909 10.838 8.139 0.9835 -0.4775 -0.4436 65169TIP3 H2 5571 6.810 10.726 8.112 1.7785 -1.1064 -0.7812 65170TIP3 OH2 5572 9.660 4.171 15.216 0.1385 -0.0958 0.1225 65170TIP3 H1 5573 9.652 4.134 15.128 0.9112 -1.9831 0.7960 65170TIP3 H2 5574 9.576 4.152 15.258 0.2797 -0.4508 0.2431 65171TIP3 OH2 5575 4.203 8.030 14.453 0.0106 0.2890 -0.1386 65171TIP3 H1 5576 4.211 8.015 14.547 -0.2229 1.0661 0.0174 65171TIP3 H2 5577 4.293 8.026 14.419 0.2659 1.4341 0.3575 65172TIP3 OH2 5578 9.810 9.449 15.149 -0.1977 -0.6489 0.0001 65172TIP3 H1 5579 9.794 9.435 15.056 1.5340 -0.3226 -0.3705 65172TIP3 H2 5580 9.770 9.374 15.192 -0.8236 -0.9158 -1.0119 65173TIP3 OH2 5581 11.236 10.014 11.655 0.0475 -0.0111 -0.7363 65173TIP3 H1 5582 11.255 10.108 11.656 -3.7893 0.9691 1.8395 65173TIP3 H2 5583 11.167 10.004 11.590 0.0695 -0.9413 -0.6317 65174TIP3 OH2 5584 0.526 0.106 14.560 -0.0685 0.7134 0.2643 65174TIP3 H1 5585 0.592 0.115 14.628 0.6374 -0.3563 -0.2553 65174TIP3 H2 5586 0.512 0.195 14.527 1.2551 0.9275 0.2453 65175TIP3 OH2 5587 2.483 0.320 12.363 -0.2949 0.5936 0.0883 65175TIP3 H1 5588 2.473 0.351 12.453 -0.3949 0.0018 0.2884 65175TIP3 H2 5589 2.534 0.239 12.372 0.6792 1.1216 -0.4897 65176TIP3 OH2 5590 7.494 11.100 12.836 -0.2464 0.8962 0.2665 65176TIP3 H1 5591 7.428 11.098 12.906 1.1988 0.3969 1.6701 65176TIP3 H2 5592 7.487 11.014 12.794 0.0241 0.5514 0.9185 65177TIP3 OH2 5593 2.900 5.800 14.257 0.1639 0.2691 0.8422 65177TIP3 H1 5594 2.881 5.893 14.252 -0.8336 0.0071 -0.7714 65177TIP3 H2 5595 2.978 5.788 14.202 -0.4555 -0.0206 0.0124 65178TIP3 OH2 5596 10.114 6.013 9.434 -0.1907 -0.2377 0.2371 65178TIP3 H1 5597 10.024 6.004 9.401 -0.6922 -1.5305 1.7992 65178TIP3 H2 5598 10.103 6.048 9.523 0.8185 -0.7821 0.5887 65179TIP3 OH2 5599 10.282 10.303 14.016 -0.4306 0.0535 -0.2183 65179TIP3 H1 5600 10.370 10.301 13.977 0.1310 1.4322 0.8819 65179TIP3 H2 5601 10.239 10.225 13.982 0.8562 -0.0943 -1.6380 65180TIP3 OH2 5602 2.937 2.706 11.052 0.0482 0.0428 0.2278 65180TIP3 H1 5603 2.915 2.629 11.105 0.1459 -0.6900 -0.7674 65180TIP3 H2 5604 3.033 2.704 11.046 -0.0133 -0.5992 -0.9723 65181TIP3 OH2 5605 0.878 5.039 13.426 0.0681 0.3513 -0.0866 65181TIP3 H1 5606 0.853 5.122 13.467 2.1185 0.1045 1.8702 65181TIP3 H2 5607 0.830 4.973 13.476 -0.2926 0.2352 -0.5747 65182TIP3 OH2 5608 8.985 7.355 14.073 0.0606 0.0548 0.8892 65182TIP3 H1 5609 9.042 7.334 13.998 0.2223 1.2975 0.6441 65182TIP3 H2 5610 8.971 7.271 14.116 -1.1697 -0.9690 -1.3230 65183TIP3 OH2 5611 9.071 2.268 10.975 -0.4896 -0.1330 0.0856 65183TIP3 H1 5612 9.128 2.221 10.915 -0.6421 1.4319 -1.3747 65183TIP3 H2 5613 9.130 2.316 11.032 -0.2753 1.1699 -1.1640 65184TIP3 OH2 5614 0.276 1.187 8.349 -0.3830 0.3890 -0.7399 65184TIP3 H1 5615 0.201 1.230 8.390 0.6495 1.3291 0.2347 65184TIP3 H2 5616 0.238 1.126 8.287 -2.0502 -1.1145 1.6085 65185TIP3 OH2 5617 11.179 2.917 12.535 1.0528 0.1524 -0.1579 65185TIP3 H1 5618 11.116 2.914 12.463 -0.1657 0.8008 0.8500 65185TIP3 H2 5619 11.189 2.826 12.562 -0.1414 0.1230 0.2373 65186TIP3 OH2 5620 11.537 6.994 10.405 0.6150 0.2675 -0.0467 65186TIP3 H1 5621 11.620 6.949 10.388 0.5274 -0.7786 1.9559 65186TIP3 H2 5622 11.492 6.993 10.321 1.0084 -2.6634 -0.3375 65187TIP3 OH2 5623 5.936 4.075 9.948 0.1548 0.3744 0.6451 65187TIP3 H1 5624 5.910 4.107 10.035 -2.5580 1.4731 -0.4610 65187TIP3 H2 5625 5.861 4.023 9.918 1.5371 -0.9966 -0.5857 65188TIP3 OH2 5626 9.439 1.379 8.990 -0.8183 0.2764 -0.1760 65188TIP3 H1 5627 9.490 1.415 8.917 1.0471 -0.5913 0.6399 65188TIP3 H2 5628 9.359 1.345 8.949 -1.1354 2.3378 -1.3997 65189TIP3 OH2 5629 7.160 0.589 14.269 -0.2598 0.0084 -0.1580 65189TIP3 H1 5630 7.254 0.601 14.257 -0.3467 0.5545 -0.3191 65189TIP3 H2 5631 7.136 0.524 14.204 -0.0252 -0.0022 -0.2372 65190TIP3 OH2 5632 4.890 8.310 11.870 -0.0735 0.2171 -0.3385 65190TIP3 H1 5633 4.908 8.361 11.791 -1.1946 -0.1454 -0.8520 65190TIP3 H2 5634 4.960 8.245 11.873 -0.3002 -0.0889 -1.3260 65191TIP3 OH2 5635 1.728 7.301 13.776 -0.2328 0.4478 -0.4276 65191TIP3 H1 5636 1.772 7.293 13.861 0.2805 0.2954 -0.7017 65191TIP3 H2 5637 1.707 7.210 13.752 -1.2349 0.5663 -0.0259 65192TIP3 OH2 5638 6.794 8.751 9.336 0.0961 0.3646 -0.2746 65192TIP3 H1 5639 6.843 8.669 9.333 2.0952 1.3852 1.7488 65192TIP3 H2 5640 6.769 8.760 9.428 -3.0567 0.4439 -1.0536 65193TIP3 OH2 5641 0.274 1.355 14.226 -0.5646 0.2183 -0.4683 65193TIP3 H1 5642 0.224 1.342 14.307 -0.3261 0.7927 -0.2170 65193TIP3 H2 5643 0.248 1.443 14.197 -1.0030 -0.1707 -1.2768 65194TIP3 OH2 5644 6.091 10.753 10.333 0.0851 -0.3115 0.5639 65194TIP3 H1 5645 6.062 10.822 10.273 -1.1172 -0.6117 0.7658 65194TIP3 H2 5646 6.050 10.776 10.416 -1.3551 -1.9071 0.3393 65195TIP3 OH2 5647 10.077 10.028 13.458 -0.0324 0.0906 0.0031 65195TIP3 H1 5648 9.997 10.053 13.412 -0.4853 0.2031 0.8333 65195TIP3 H2 5649 10.141 10.093 13.430 -0.1273 -0.2047 -0.9380 65196TIP3 OH2 5650 3.411 4.627 14.328 0.1421 -0.2044 0.4121 65196TIP3 H1 5651 3.463 4.705 14.308 1.6855 -1.1261 0.6569 65196TIP3 H2 5652 3.383 4.639 14.419 0.3429 0.0690 0.4381 65197TIP3 OH2 5653 10.347 2.303 12.328 -0.0110 -0.9291 0.1353 65197TIP3 H1 5654 10.412 2.268 12.389 0.1843 0.3704 0.7034 65197TIP3 H2 5655 10.348 2.397 12.343 -0.8838 -0.7193 -0.9889 65198TIP3 OH2 5656 6.583 1.709 13.586 0.2957 0.0203 0.2788 65198TIP3 H1 5657 6.650 1.752 13.640 -0.3638 1.5872 -0.0819 65198TIP3 H2 5658 6.562 1.775 13.519 1.6346 -2.0713 -2.4111 65199TIP3 OH2 5659 5.948 9.359 13.739 0.0350 -0.1025 -0.0720 65199TIP3 H1 5660 6.001 9.293 13.783 -0.3022 -1.2303 -1.3015 65199TIP3 H2 5661 5.954 9.436 13.796 2.3678 -0.4089 0.1915 65200TIP3 OH2 5662 3.846 7.185 10.706 -0.0975 -0.4961 -0.7437 65200TIP3 H1 5663 3.929 7.159 10.748 -0.4863 0.1062 0.4475 65200TIP3 H2 5664 3.873 7.241 10.634 0.5296 0.1904 0.0050 65201TIP3 OH2 5665 1.516 5.040 9.537 -0.3418 0.2923 0.3710 65201TIP3 H1 5666 1.459 4.974 9.576 0.5124 0.0789 1.3120 65201TIP3 H2 5667 1.563 4.993 9.468 -2.3907 0.8485 -1.5140 65202TIP3 OH2 5668 9.745 1.017 8.747 0.0503 0.3829 -0.6146 65202TIP3 H1 5669 9.759 1.104 8.786 -3.6914 -0.2847 2.9571 65202TIP3 H2 5670 9.678 1.032 8.681 0.3180 0.3645 -0.8917 65203TIP3 OH2 5671 4.569 8.833 10.901 -0.3009 0.4308 0.1082 65203TIP3 H1 5672 4.592 8.748 10.939 -0.2063 0.9748 1.3319 65203TIP3 H2 5673 4.650 8.883 10.901 -0.3017 0.4461 -0.8436 65204TIP3 OH2 5674 6.306 8.820 14.902 -0.0154 0.3673 -0.1553 65204TIP3 H1 5675 6.217 8.808 14.935 0.8766 -1.7996 1.6713 65204TIP3 H2 5676 6.311 8.764 14.824 -0.1661 0.2943 -0.1124 65205TIP3 OH2 5677 6.926 0.495 14.964 -0.2073 -0.6267 0.5666 65205TIP3 H1 5678 7.020 0.481 14.950 -0.0770 -0.7544 1.4878 65205TIP3 H2 5679 6.921 0.583 15.001 -0.6040 -0.0044 -0.8833 65206TIP3 OH2 5680 5.785 5.954 9.771 -0.1564 -0.1938 -0.1998 65206TIP3 H1 5681 5.788 5.972 9.677 -1.3471 2.2650 0.1471 65206TIP3 H2 5682 5.693 5.931 9.788 -0.0602 -0.1193 0.4292 65207TIP3 OH2 5683 2.267 6.291 13.150 -0.1437 0.2808 0.3968 65207TIP3 H1 5684 2.215 6.360 13.191 -0.6694 -0.9071 1.8190 65207TIP3 H2 5685 2.246 6.298 13.057 -0.6578 1.6240 0.5837 65208TIP3 OH2 5686 8.487 1.049 11.179 -0.4794 0.1473 0.2683 65208TIP3 H1 5687 8.400 1.073 11.210 -0.4809 -0.3143 0.6380 65208TIP3 H2 5688 8.524 0.997 11.250 -0.5281 -1.0515 -0.5448 65209TIP3 OH2 5689 11.103 10.968 11.674 -0.2051 -0.2575 0.1065 65209TIP3 H1 5690 11.135 10.996 11.760 3.4483 1.7434 -1.6463 65209TIP3 H2 5691 11.015 11.003 11.668 -0.7141 -0.7533 3.0730 65210TIP3 OH2 5692 5.706 7.455 12.876 -1.0451 0.7365 -0.0441 65210TIP3 H1 5693 5.734 7.476 12.787 0.4435 1.4528 0.5622 65210TIP3 H2 5694 5.627 7.402 12.865 -0.8334 0.7488 -1.7840 65211TIP3 OH2 5695 5.415 4.611 10.002 -0.3798 -0.0395 -0.3352 65211TIP3 H1 5696 5.499 4.583 9.965 -0.4760 0.1264 -0.6739 65211TIP3 H2 5697 5.409 4.563 10.085 -0.4301 -0.8318 -0.7922 65212TIP3 OH2 5698 9.775 4.794 14.789 -0.5089 -0.0163 -0.3506 65212TIP3 H1 5699 9.845 4.811 14.726 -0.1375 -0.4298 -0.0560 65212TIP3 H2 5700 9.813 4.732 14.851 -0.7760 0.6097 0.4584 65213TIP3 OH2 5701 2.511 8.750 10.860 0.2380 -0.4765 0.5045 65213TIP3 H1 5702 2.585 8.808 10.842 -0.4394 -0.3162 -2.1986 65213TIP3 H2 5703 2.453 8.802 10.916 0.8286 0.4905 0.2397 65214TIP3 OH2 5704 11.301 8.917 11.763 0.1488 -0.7833 0.2779 65214TIP3 H1 5705 11.252 8.835 11.771 -1.1217 -0.0766 0.0879 65214TIP3 H2 5706 11.259 8.963 11.691 0.7271 0.1099 0.4979 65215TIP3 OH2 5707 9.650 11.325 8.294 0.6490 0.3317 -0.1147 65215TIP3 H1 5708 9.599 11.297 8.370 1.2306 2.1241 1.0017 65215TIP3 H2 5709 9.590 11.382 8.245 1.3365 2.0538 0.9459 65216TIP3 OH2 5710 11.514 8.578 9.389 0.1597 0.4263 0.2784 65216TIP3 H1 5711 11.478 8.666 9.385 -0.1500 0.2823 -0.0997 65216TIP3 H2 5712 11.461 8.533 9.455 -0.2604 0.2617 -0.1643 65217TIP3 OH2 5713 11.207 6.384 9.209 0.0700 -0.0179 -0.1347 65217TIP3 H1 5714 11.284 6.397 9.153 -1.0556 1.9212 -1.3635 65217TIP3 H2 5715 11.134 6.415 9.156 -1.3319 -0.0070 1.7108 65218TIP3 OH2 5716 0.071 0.430 10.244 -0.6974 0.3556 -0.4926 65218TIP3 H1 5717 0.071 0.496 10.314 -0.5874 -0.6870 0.5230 65218TIP3 H2 5718 0.163 0.421 10.219 -0.0155 -2.3630 2.3282 65219TIP3 OH2 5719 6.564 7.792 10.982 0.2346 0.2979 0.2260 65219TIP3 H1 5720 6.535 7.859 11.043 1.8735 1.4499 -0.1855 65219TIP3 H2 5721 6.499 7.722 10.990 -2.3083 2.4485 -0.2949 65220TIP3 OH2 5722 10.892 10.933 9.786 -0.7165 -0.1857 0.1124 65220TIP3 H1 5723 10.986 10.944 9.798 -0.3486 -2.1501 -0.5934 65220TIP3 H2 5724 10.855 11.021 9.799 1.2241 0.6610 0.1530 65221TIP3 OH2 5725 11.355 4.369 14.362 0.3894 0.4411 0.2522 65221TIP3 H1 5726 11.418 4.330 14.422 0.8510 -1.2469 -1.2171 65221TIP3 H2 5727 11.368 4.321 14.280 -0.0408 2.7900 -1.2747 65222TIP3 OH2 5728 11.156 0.173 12.748 -0.4630 0.0729 -0.1787 65222TIP3 H1 5729 11.249 0.190 12.733 -0.1056 -0.3726 1.3807 65222TIP3 H2 5730 11.154 0.087 12.791 -1.3208 1.2731 2.3792 65223TIP3 OH2 5731 7.182 4.473 13.017 0.4690 0.5691 0.4978 65223TIP3 H1 5732 7.188 4.419 12.939 -2.5235 -1.3330 1.4047 65223TIP3 H2 5733 7.194 4.563 12.985 -0.6667 -0.1388 -2.1589 65224TIP3 OH2 5734 8.848 4.727 10.794 -0.6269 -0.3511 0.3686 65224TIP3 H1 5735 8.885 4.643 10.768 -0.0312 -0.5978 1.9153 65224TIP3 H2 5736 8.896 4.751 10.873 0.2028 2.1493 -0.7993 65225TIP3 OH2 5737 6.428 0.041 10.803 -0.0371 0.5944 -0.0275 65225TIP3 H1 5738 6.504 0.052 10.859 0.8596 0.7737 -1.2321 65225TIP3 H2 5739 6.452 0.084 10.721 -0.5445 -1.2981 -1.2240 65226TIP3 OH2 5740 6.349 6.759 12.820 0.1969 -0.4214 0.9753 65226TIP3 H1 5741 6.401 6.687 12.786 -0.4403 -0.3323 -0.2538 65226TIP3 H2 5742 6.410 6.833 12.826 0.2818 -0.3749 -0.2340 65227TIP3 OH2 5743 1.878 0.413 8.624 0.4776 -0.1781 -0.4121 65227TIP3 H1 5744 1.968 0.441 8.612 -0.0117 1.6109 -0.3056 65227TIP3 H2 5745 1.855 0.445 8.711 -0.9786 1.6904 -1.3881 65228TIP3 OH2 5746 2.422 7.942 8.978 -0.1758 0.2010 0.2145 65228TIP3 H1 5747 2.361 7.868 8.982 -1.3296 1.1375 0.3843 65228TIP3 H2 5748 2.402 7.984 8.894 0.9234 -0.0358 -0.1861 65229TIP3 OH2 5749 3.516 3.372 12.970 -0.4912 -0.2995 0.2031 65229TIP3 H1 5750 3.537 3.369 12.877 0.7307 -1.3095 0.4860 65229TIP3 H2 5751 3.432 3.326 12.977 0.0010 -1.2970 -0.2652 65230TIP3 OH2 5752 6.143 1.532 11.673 -0.2505 -0.0313 0.4211 65230TIP3 H1 5753 6.068 1.473 11.669 -1.3647 1.3344 0.5166 65230TIP3 H2 5754 6.115 1.610 11.627 2.3188 -0.6904 -2.5959 65231TIP3 OH2 5755 9.262 8.095 12.997 0.3804 0.3201 -0.2002 65231TIP3 H1 5756 9.171 8.117 13.011 0.6635 0.1254 2.5029 65231TIP3 H2 5757 9.278 8.114 12.905 -1.8866 2.0664 -0.3086 65232TIP3 OH2 5758 8.295 1.080 13.199 0.3711 -0.5149 -0.2601 65232TIP3 H1 5759 8.223 1.129 13.158 -0.6873 -2.6888 -1.1780 65232TIP3 H2 5760 8.341 1.039 13.125 1.0205 -1.1504 0.4780 65233TIP3 OH2 5761 7.679 0.851 14.809 -0.6852 0.2650 0.6320 65233TIP3 H1 5762 7.675 0.908 14.885 -2.6422 -0.1365 0.8898 65233TIP3 H2 5763 7.760 0.802 14.819 -0.7486 0.4484 2.2950 65234TIP3 OH2 5764 6.714 6.512 11.355 -0.3716 -0.1193 0.0145 65234TIP3 H1 5765 6.647 6.463 11.307 0.6660 -0.7516 -0.8227 65234TIP3 H2 5766 6.797 6.480 11.320 0.4556 -0.8351 2.4558 65235TIP3 OH2 5767 2.938 3.983 14.053 0.0763 0.2094 0.3999 65235TIP3 H1 5768 2.858 3.935 14.033 1.0321 -0.3639 -2.7091 65235TIP3 H2 5769 2.926 4.069 14.012 1.2277 -0.1279 -0.7421 65236TIP3 OH2 5770 3.806 8.806 15.019 -0.2895 0.5903 -0.0656 65236TIP3 H1 5771 3.856 8.828 15.098 -0.1301 0.0749 -0.0162 65236TIP3 H2 5772 3.873 8.791 14.952 -0.2025 -2.2909 0.5400 65237TIP3 OH2 5773 1.161 7.225 12.307 -0.1248 0.2558 -0.1977 65237TIP3 H1 5774 1.176 7.293 12.242 1.3645 -0.2884 -0.4630 65237TIP3 H2 5775 1.183 7.266 12.391 -0.2307 0.4068 -0.2451 65238TIP3 OH2 5776 10.546 1.714 10.097 0.7210 0.3235 -0.1463 65238TIP3 H1 5777 10.591 1.667 10.027 0.3846 0.6543 -0.5918 65238TIP3 H2 5778 10.497 1.783 10.052 0.5111 0.5473 0.4170 65239TIP3 OH2 5779 6.288 2.745 13.858 0.2353 0.4575 0.1267 65239TIP3 H1 5780 6.370 2.698 13.871 0.2823 0.7355 0.9069 65239TIP3 H2 5781 6.220 2.682 13.884 0.3056 0.8505 1.3123 65240TIP3 OH2 5782 4.425 8.454 11.132 -0.3299 -0.0313 0.0039 65240TIP3 H1 5783 4.520 8.447 11.121 -0.3859 0.3630 -0.8144 65240TIP3 H2 5784 4.396 8.367 11.158 0.4449 0.2134 1.8604 65241TIP3 OH2 5785 4.768 9.190 14.223 -0.4584 -0.1369 0.1315 65241TIP3 H1 5786 4.697 9.142 14.266 0.9078 -1.4411 1.0265 65241TIP3 H2 5787 4.794 9.256 14.287 0.0568 -0.5802 0.3848 65242TIP3 OH2 5788 1.248 5.995 12.679 0.0913 0.5300 -0.1334 65242TIP3 H1 5789 1.199 6.069 12.716 -1.7438 -1.1097 0.8941 65242TIP3 H2 5790 1.246 5.928 12.747 -0.4110 -1.3510 -1.8955 65243TIP3 OH2 5791 7.141 7.105 10.710 0.0853 0.2562 -0.1105 65243TIP3 H1 5792 7.091 7.163 10.766 -0.4033 1.7365 -1.9688 65243TIP3 H2 5793 7.223 7.151 10.694 0.5822 -0.5417 0.0644 65244TIP3 OH2 5794 9.911 6.896 13.048 0.7276 -0.3592 -0.2566 65244TIP3 H1 5795 9.923 6.802 13.055 -1.7423 -0.7016 0.1730 65244TIP3 H2 5796 9.831 6.907 12.997 -1.6084 1.2824 3.3581 65245TIP3 OH2 5797 6.857 10.929 11.889 0.1468 0.6301 0.4997 65245TIP3 H1 5798 6.762 10.921 11.891 -0.1050 2.0590 -1.8902 65245TIP3 H2 5799 6.875 11.016 11.924 0.5705 0.4645 0.7107 65246TIP3 OH2 5800 6.564 11.060 7.363 0.1605 0.1770 0.0943 65246TIP3 H1 5801 6.527 11.080 7.277 0.9974 -1.3463 -0.6614 65246TIP3 H2 5802 6.525 11.125 7.422 0.1045 1.6961 -1.5464 65247TIP3 OH2 5803 8.633 3.466 10.595 -0.1941 -0.4102 -0.3905 65247TIP3 H1 5804 8.547 3.428 10.612 -0.3290 -0.9707 -2.1613 65247TIP3 H2 5805 8.694 3.409 10.643 -0.6611 -0.9924 -0.4803 65248TIP3 OH2 5806 5.651 1.607 10.222 0.2156 0.0639 -0.3211 65248TIP3 H1 5807 5.656 1.598 10.318 -0.1886 0.8659 -0.2145 65248TIP3 H2 5808 5.581 1.547 10.197 -0.0964 0.3017 -0.0363 65249TIP3 OH2 5809 7.222 9.096 12.730 -0.1325 -0.6076 0.5789 65249TIP3 H1 5810 7.188 9.112 12.818 0.9411 -0.0762 0.9245 65249TIP3 H2 5811 7.317 9.105 12.740 0.0194 -0.8071 -0.5834 65250TIP3 OH2 5812 6.979 3.677 9.484 0.1514 -0.4478 -0.1111 65250TIP3 H1 5813 6.912 3.623 9.442 0.9053 -0.8716 -0.7817 65250TIP3 H2 5814 6.933 3.758 9.506 -0.3573 -0.3605 -1.4152 65251TIP3 OH2 5815 7.618 1.348 13.463 0.3968 0.2767 -0.7753 65251TIP3 H1 5816 7.581 1.272 13.418 3.8588 -1.7697 -0.4750 65251TIP3 H2 5817 7.560 1.363 13.537 -0.4537 -2.0410 -0.8930 65252TIP3 OH2 5818 8.632 8.519 12.029 -0.0908 0.0224 0.1973 65252TIP3 H1 5819 8.638 8.586 12.097 0.6438 0.2444 -0.0830 65252TIP3 H2 5820 8.710 8.531 11.975 0.1772 -1.2147 0.2759 65253TIP3 OH2 5821 7.789 5.493 14.579 0.2105 -0.2606 0.0974 65253TIP3 H1 5822 7.774 5.586 14.598 1.0789 0.0477 -0.6354 65253TIP3 H2 5823 7.868 5.492 14.526 -0.5982 -1.2843 -1.1629 65254TIP3 OH2 5824 10.210 10.503 11.443 0.1815 -0.7916 0.2647 65254TIP3 H1 5825 10.129 10.456 11.462 0.1588 -0.6390 0.5556 65254TIP3 H2 5826 10.213 10.572 11.509 -0.3307 0.2883 -0.8027 65255TIP3 OH2 5827 6.877 7.724 9.997 0.2641 -0.1525 -0.5578 65255TIP3 H1 5828 6.784 7.749 10.002 0.7669 1.5951 1.0700 65255TIP3 H2 5829 6.877 7.630 10.013 -1.0636 0.2786 2.7736 65256TIP3 OH2 5830 2.425 7.508 9.601 -0.4098 0.7303 0.3299 65256TIP3 H1 5831 2.366 7.584 9.595 -0.2394 0.8323 -0.1070 65256TIP3 H2 5832 2.388 7.455 9.671 -0.2316 1.4788 1.0072 65257TIP3 OH2 5833 5.413 5.915 13.374 -0.0504 0.1330 -0.0217 65257TIP3 H1 5834 5.497 5.906 13.419 0.4322 1.0254 -0.7102 65257TIP3 H2 5835 5.368 5.985 13.421 0.2790 0.7708 -0.6224 65258TIP3 OH2 5836 3.183 9.127 14.820 -0.4802 0.6753 0.1197 65258TIP3 H1 5837 3.140 9.145 14.736 -2.3725 0.9081 1.0977 65258TIP3 H2 5838 3.162 9.035 14.838 0.6049 0.3888 -0.0286 65259TIP3 OH2 5839 7.454 7.228 13.173 0.0603 0.1469 -1.0396 65259TIP3 H1 5840 7.391 7.156 13.180 0.8405 -0.5370 -0.8863 65259TIP3 H2 5841 7.406 7.298 13.129 -0.8414 -0.3159 -0.8140 65260TIP3 OH2 5842 0.088 1.454 8.372 0.4945 0.8053 -0.7494 65260TIP3 H1 5843 0.130 1.529 8.416 -1.2401 0.4326 1.7557 65260TIP3 H2 5844 0.062 1.397 8.443 -0.4763 -1.0057 -2.4833 65261TIP3 OH2 5845 7.276 4.308 11.033 -0.0130 0.1911 -0.2908 65261TIP3 H1 5846 7.344 4.263 10.983 -0.0819 -1.2481 0.8290 65261TIP3 H2 5847 7.194 4.277 10.996 -0.0613 -0.1548 0.1026 65262TIP3 OH2 5848 4.964 2.973 11.984 -0.1679 0.3491 0.1807 65262TIP3 H1 5849 5.052 3.003 11.964 -0.4822 1.0316 -0.2054 65262TIP3 H2 5850 4.969 2.877 11.980 0.5350 0.3887 0.1008 65263TIP3 OH2 5851 11.398 5.173 12.564 -0.2422 -0.0235 -0.1560 65263TIP3 H1 5852 11.443 5.174 12.648 -0.9015 -0.7381 0.2165 65263TIP3 H2 5853 11.401 5.081 12.536 -0.3210 0.1513 -0.7468 65264TIP3 OH2 5854 3.665 11.509 15.076 -0.7880 0.1084 -0.2179 65264TIP3 H1 5855 3.596 11.575 15.078 0.0346 0.9762 0.9426 65264TIP3 H2 5856 3.635 11.441 15.137 0.2961 1.4986 1.9625 65265TIP3 OH2 5857 8.566 8.946 15.560 -0.0979 0.0584 0.4870 65265TIP3 H1 5858 8.533 8.936 15.471 3.0487 0.6845 -0.8999 65265TIP3 H2 5859 8.551 9.038 15.581 2.0718 0.7547 -0.7891 65266TIP3 OH2 5860 1.473 9.133 8.579 -0.5884 0.1074 0.3815 65266TIP3 H1 5861 1.502 9.069 8.515 -1.2381 0.4845 -0.3069 65266TIP3 H2 5862 1.385 9.105 8.604 0.6925 -1.7056 3.3458 65267TIP3 OH2 5863 6.144 7.152 13.423 0.3047 -0.2240 0.0239 65267TIP3 H1 5864 6.124 7.164 13.330 2.1977 2.2044 -0.1852 65267TIP3 H2 5865 6.117 7.234 13.464 -0.8820 -1.4175 1.7510 65268TIP3 OH2 5866 4.130 9.468 13.629 -0.1147 -0.0246 0.4088 65268TIP3 H1 5867 4.194 9.532 13.662 0.5148 -0.8035 0.7405 65268TIP3 H2 5868 4.132 9.397 13.693 -1.1515 -0.1677 0.2893 65269TIP3 OH2 5869 10.859 9.638 8.265 0.2679 -0.2535 -0.1692 65269TIP3 H1 5870 10.902 9.675 8.342 0.4461 -0.8065 0.0011 65269TIP3 H2 5871 10.930 9.603 8.212 0.2719 1.2785 -1.2351 65270TIP3 OH2 5872 9.956 5.703 9.159 -0.7761 -0.1575 -0.2621 65270TIP3 H1 5873 9.892 5.692 9.089 -0.3597 1.1039 -0.8744 65270TIP3 H2 5874 9.938 5.790 9.195 -0.6364 -0.5706 0.8357 65271TIP3 OH2 5875 4.057 2.993 10.922 -0.0178 0.0434 -0.2764 65271TIP3 H1 5876 4.038 3.087 10.917 -0.6729 -0.0589 0.1629 65271TIP3 H2 5877 4.089 2.970 10.835 -0.4245 0.5609 -0.5673 65272TIP3 OH2 5878 5.390 11.198 12.659 0.1487 0.1729 -0.1133 65272TIP3 H1 5879 5.446 11.127 12.628 -1.6450 -1.2704 -0.2742 65272TIP3 H2 5880 5.311 11.191 12.605 -0.3654 1.8500 0.3718 65273TIP3 OH2 5881 6.107 6.198 13.209 0.8947 -0.0089 0.5742 65273TIP3 H1 5882 6.087 6.105 13.209 1.6236 -0.1805 -0.3981 65273TIP3 H2 5883 6.178 6.208 13.146 -1.5756 1.6939 -2.2133 65274TIP3 OH2 5884 2.386 10.237 9.402 -0.2329 0.3245 0.2800 65274TIP3 H1 5885 2.312 10.262 9.459 -0.0747 0.2393 0.5255 65274TIP3 H2 5886 2.355 10.159 9.357 1.1033 -2.1747 3.3321 65275TIP3 OH2 5887 1.437 5.687 10.803 -0.6700 0.3644 0.0675 65275TIP3 H1 5888 1.426 5.598 10.835 1.9644 0.3805 1.3417 65275TIP3 H2 5889 1.525 5.712 10.832 -1.1158 3.2051 -0.6805 65276TIP3 OH2 5890 0.486 2.722 13.402 0.2452 0.6701 0.3261 65276TIP3 H1 5891 0.417 2.696 13.462 1.9459 -0.0370 2.0751 65276TIP3 H2 5892 0.554 2.759 13.458 1.0058 2.0783 -1.4045 65277TIP3 OH2 5893 9.552 0.849 9.723 0.0673 -0.1981 0.4881 65277TIP3 H1 5894 9.640 0.833 9.756 0.4185 1.6149 0.5676 65277TIP3 H2 5895 9.494 0.823 9.795 0.6865 0.9655 1.4499 65278TIP3 OH2 5896 7.300 7.445 8.810 -0.3918 0.1790 0.3249 65278TIP3 H1 5897 7.326 7.382 8.743 -0.5256 -0.5264 0.9262 65278TIP3 H2 5898 7.378 7.501 8.821 -1.0652 1.6940 -1.9281 65279TIP3 OH2 5899 8.348 7.996 13.667 -0.0730 0.3978 0.2249 65279TIP3 H1 5900 8.398 7.964 13.593 2.0665 -0.6242 1.9863 65279TIP3 H2 5901 8.312 7.917 13.708 -0.4215 0.8399 0.7919 65280TIP3 OH2 5902 6.596 0.772 13.456 -0.0871 -0.0504 0.7309 65280TIP3 H1 5903 6.533 0.806 13.519 -1.5428 1.0582 -1.2327 65280TIP3 H2 5904 6.648 0.848 13.431 -1.5435 0.2740 -1.6185 65281TIP3 OH2 5905 8.401 2.594 12.376 -0.0874 -0.1760 0.1866 65281TIP3 H1 5906 8.403 2.689 12.377 -0.3817 -0.1185 -1.5874 65281TIP3 H2 5907 8.360 2.570 12.460 -1.0838 1.2877 0.1563 65282TIP3 OH2 5908 10.175 5.796 10.637 -0.2278 -0.0991 -0.3919 65282TIP3 H1 5909 10.188 5.814 10.544 2.5144 0.3251 -0.0140 65282TIP3 H2 5910 10.163 5.701 10.642 -0.4646 -0.1163 -1.1784 65283TIP3 OH2 5911 0.249 6.921 14.188 -0.5813 0.1183 -0.1572 65283TIP3 H1 5912 0.285 6.854 14.245 0.0731 0.9320 0.4070 65283TIP3 H2 5913 0.163 6.887 14.161 -0.3861 -0.7942 0.3526 65284TIP3 OH2 5914 6.069 2.769 12.654 -0.1734 0.0841 0.3900 65284TIP3 H1 5915 6.157 2.770 12.617 1.0061 -0.3375 2.9997 65284TIP3 H2 5916 6.013 2.742 12.581 1.8931 -0.1167 -1.2084 65285TIP3 OH2 5917 10.015 9.517 10.830 -0.2191 -0.2009 0.7475 65285TIP3 H1 5918 10.002 9.574 10.754 -0.1776 -1.0532 0.0825 65285TIP3 H2 5919 10.031 9.431 10.792 0.3780 -0.5250 1.7235 65286TIP3 OH2 5920 11.361 4.788 10.988 -0.1641 0.4311 0.1070 65286TIP3 H1 5921 11.302 4.770 11.060 -0.8600 0.8166 -0.3563 65286TIP3 H2 5922 11.328 4.736 10.915 -0.7655 1.6741 -0.5458 65287TIP3 OH2 5923 9.442 10.618 7.919 -0.4593 0.2334 -0.5821 65287TIP3 H1 5924 9.376 10.622 7.989 -0.5763 -0.9562 -0.6044 65287TIP3 H2 5925 9.403 10.560 7.853 0.3481 0.0185 -0.8794 65288TIP3 OH2 5926 9.188 3.383 8.780 -0.3781 0.0811 0.2852 65288TIP3 H1 5927 9.242 3.448 8.735 0.8173 -0.5746 0.7372 65288TIP3 H2 5928 9.098 3.417 8.773 0.2150 1.7395 0.4772 65289TIP3 OH2 5929 7.431 9.563 13.596 0.2142 -0.3459 0.0889 65289TIP3 H1 5930 7.445 9.655 13.617 1.0765 -0.5144 0.2804 65289TIP3 H2 5931 7.436 9.518 13.680 3.0814 -0.9456 -0.3164 65290TIP3 OH2 5932 6.774 9.745 11.691 -0.3814 0.2739 0.2849 65290TIP3 H1 5933 6.742 9.655 11.697 -0.9114 0.1119 -2.8987 65290TIP3 H2 5934 6.704 9.799 11.728 -1.4217 -0.4947 -0.5024 65291TIP3 OH2 5935 8.063 8.093 11.195 -0.1138 0.4951 -0.3377 65291TIP3 H1 5936 7.967 8.090 11.196 -0.1222 -3.0387 0.2988 65291TIP3 H2 5937 8.088 8.118 11.284 -0.4914 -0.6416 0.1052 65292TIP3 OH2 5938 8.056 5.140 10.804 0.0828 -0.0883 -0.3743 65292TIP3 H1 5939 8.092 5.208 10.747 -0.3640 -0.8329 -1.5878 65292TIP3 H2 5940 8.054 5.180 10.891 -0.0002 1.3725 -1.0175 65293TIP3 OH2 5941 5.071 2.061 7.712 -0.0600 0.0910 0.7437 65293TIP3 H1 5942 5.117 2.142 7.734 1.7164 -0.6956 0.1002 65293TIP3 H2 5943 5.098 1.999 7.779 -0.5262 -0.2799 0.5953 65294TIP3 OH2 5944 6.817 9.034 10.187 -0.2438 -0.1100 -0.4376 65294TIP3 H1 5945 6.886 9.019 10.251 -1.7852 1.1113 1.6429 65294TIP3 H2 5946 6.802 8.948 10.147 2.8893 -0.2690 -1.5334 65295TIP3 OH2 5947 0.637 3.566 14.858 0.1701 -0.5956 0.0243 65295TIP3 H1 5948 0.660 3.484 14.902 0.4327 -0.3727 0.3082 65295TIP3 H2 5949 0.542 3.574 14.870 -0.0956 -1.5538 -1.2122 65296TIP3 OH2 5950 2.722 3.830 12.154 0.1645 -0.0647 -0.1004 65296TIP3 H1 5951 2.750 3.907 12.105 0.5344 0.9323 1.5969 65296TIP3 H2 5952 2.633 3.814 12.125 0.5176 0.2302 -1.3922 65297TIP3 OH2 5953 3.134 6.893 7.668 0.2744 0.6112 -0.4651 65297TIP3 H1 5954 3.194 6.967 7.682 0.1690 0.7223 -0.5949 65297TIP3 H2 5955 3.071 6.926 7.604 0.7371 0.1306 -1.1902 65298TIP3 OH2 5956 10.760 0.070 14.682 -0.1381 0.2122 0.0372 65298TIP3 H1 5957 10.717 0.153 14.664 0.1200 -0.1710 -2.7446 65298TIP3 H2 5958 10.755 0.022 14.600 0.2940 -2.2942 1.3772 65299TIP3 OH2 5959 6.759 5.724 14.757 0.0403 0.9441 0.1998 65299TIP3 H1 5960 6.830 5.742 14.818 -0.1067 -1.5657 1.2401 65299TIP3 H2 5961 6.791 5.755 14.672 2.5061 -0.3052 0.5889 65300TIP3 OH2 5962 1.679 8.563 14.420 0.4550 0.2918 0.4237 65300TIP3 H1 5963 1.722 8.627 14.363 0.6054 0.2248 0.4612 65300TIP3 H2 5964 1.691 8.598 14.508 -1.0506 1.1533 0.3236 65301TIP3 OH2 5965 3.508 1.810 14.431 -0.3054 0.3437 0.0307 65301TIP3 H1 5966 3.503 1.857 14.515 -1.7633 -3.0307 2.0250 65301TIP3 H2 5967 3.417 1.796 14.406 -0.0375 -2.5504 0.3356 65302TIP3 OH2 5968 5.725 7.509 10.534 0.3832 -0.0661 -0.2634 65302TIP3 H1 5969 5.716 7.586 10.591 -1.4905 -0.7584 0.4501 65302TIP3 H2 5970 5.730 7.545 10.446 -2.2563 0.8773 -0.1098 65303TIP3 OH2 5971 1.084 1.645 12.268 0.4406 0.5838 -0.8170 65303TIP3 H1 5972 1.082 1.551 12.250 -1.3601 -0.1004 2.2489 65303TIP3 H2 5973 1.174 1.671 12.251 1.1281 -1.8151 -1.1897 65304TIP3 OH2 5974 8.864 0.177 12.421 0.1399 -0.0836 -0.2525 65304TIP3 H1 5975 8.792 0.238 12.433 -0.6598 -0.8680 -0.9142 65304TIP3 H2 5976 8.844 0.131 12.340 1.0240 -0.8070 -0.0870 65305TIP3 OH2 5977 9.854 7.011 13.288 0.3834 0.3817 -0.2778 65305TIP3 H1 5978 9.884 6.965 13.209 0.6855 -0.1162 0.1214 65305TIP3 H2 5979 9.768 6.974 13.306 0.7170 -0.2050 0.1680 65306TIP3 OH2 5980 3.272 9.029 13.464 -0.0071 0.1694 0.7772 65306TIP3 H1 5981 3.309 9.117 13.458 -1.5300 0.8970 1.4652 65306TIP3 H2 5982 3.308 8.983 13.389 0.9844 1.3111 0.5142 65307TIP3 OH2 5983 10.041 0.320 12.802 -0.3538 0.1843 -0.0184 65307TIP3 H1 5984 9.983 0.364 12.739 0.5797 1.2661 -0.1556 65307TIP3 H2 5985 10.056 0.234 12.764 -0.0107 0.7320 -1.1590 65308TIP3 OH2 5986 6.516 7.491 8.995 0.0612 -0.4521 0.2087 65308TIP3 H1 5987 6.481 7.470 8.908 -0.4716 0.0953 0.2869 65308TIP3 H2 5988 6.587 7.428 9.008 1.8022 1.0351 -1.6421 65309TIP3 OH2 5989 11.071 3.298 10.043 0.0718 -0.1004 0.1906 65309TIP3 H1 5990 11.077 3.248 10.125 1.2415 0.9221 0.7530 65309TIP3 H2 5991 11.161 3.304 10.013 -0.2854 0.0742 -0.8654 65310TIP3 OH2 5992 6.281 8.223 13.120 -0.0313 -0.2184 -0.0172 65310TIP3 H1 5993 6.189 8.246 13.133 -0.3579 -0.4912 -1.6916 65310TIP3 H2 5994 6.289 8.135 13.157 -0.8398 -0.8457 -1.2836 65311TIP3 OH2 5995 3.444 5.174 10.960 0.2891 0.1565 0.2202 65311TIP3 H1 5996 3.456 5.147 11.051 0.0053 0.0371 0.2204 65311TIP3 H2 5997 3.532 5.198 10.931 0.5361 -0.6865 0.2459 65312TIP3 OH2 5998 1.396 7.232 10.457 -0.4067 -0.2128 0.2588 65312TIP3 H1 5999 1.389 7.212 10.364 1.8496 -1.8368 0.3484 65312TIP3 H2 6000 1.312 7.205 10.494 -1.9521 1.8941 -1.4498 65313TIP3 OH2 6001 0.916 7.159 8.043 0.2008 -0.1509 -0.1045 65313TIP3 H1 6002 0.919 7.124 8.132 -3.6419 0.2501 0.3607 65313TIP3 H2 6003 0.900 7.083 7.988 0.5888 -0.1570 -0.2102 65314TIP3 OH2 6004 5.579 3.564 12.114 0.4281 -0.1318 0.0477 65314TIP3 H1 6005 5.492 3.527 12.127 0.2631 0.0325 -0.5786 65314TIP3 H2 6006 5.567 3.633 12.049 0.8314 0.6484 0.7663 65315TIP3 OH2 6007 5.469 2.836 11.427 -0.1593 0.0945 0.4214 65315TIP3 H1 6008 5.412 2.894 11.377 -0.1930 -0.8332 -0.6541 65315TIP3 H2 6009 5.423 2.752 11.427 1.3216 -0.7725 -0.7754 65316TIP3 OH2 6010 4.474 8.371 13.873 0.1843 -0.1672 0.2055 65316TIP3 H1 6011 4.417 8.336 13.804 -0.4067 0.9221 0.1131 65316TIP3 H2 6012 4.545 8.415 13.826 0.9441 -1.2439 0.3208 65317TIP3 OH2 6013 1.461 5.828 7.909 0.4961 -1.1179 0.0079 65317TIP3 H1 6014 1.397 5.805 7.842 0.3962 1.5934 -0.9196 65317TIP3 H2 6015 1.546 5.825 7.864 0.4127 0.8816 -0.3485 65318TIP3 OH2 6016 8.951 7.407 10.488 -0.3304 0.3007 -0.8324 65318TIP3 H1 6017 9.032 7.358 10.479 0.3894 1.0659 1.0356 65318TIP3 H2 6018 8.960 7.480 10.426 0.6143 0.6089 -0.3532 65319TIP3 OH2 6019 7.218 0.411 14.968 -0.4056 -0.3137 0.1831 65319TIP3 H1 6020 7.223 0.347 14.898 -2.1214 -0.5613 0.2302 65319TIP3 H2 6021 7.243 0.363 15.047 1.6629 0.0028 -0.2471 65320TIP3 OH2 6022 0.169 11.281 9.850 -0.1369 0.0010 0.1601 65320TIP3 H1 6023 0.263 11.269 9.837 -0.2842 -0.9479 -0.1376 65320TIP3 H2 6024 0.133 11.192 9.843 -0.9005 0.1654 1.6160 65321TIP3 OH2 6025 3.040 5.272 12.154 0.1139 -0.2915 -0.6743 65321TIP3 H1 6026 2.988 5.313 12.085 -0.5359 -0.8643 -0.5349 65321TIP3 H2 6027 3.073 5.345 12.206 -0.9619 0.0693 -0.4716 65322TIP3 OH2 6028 8.280 9.071 11.947 0.5065 -0.1172 -0.5457 65322TIP3 H1 6029 8.306 9.054 12.037 -1.0433 -2.2383 -0.4338 65322TIP3 H2 6030 8.317 8.999 11.897 -0.2054 0.0118 -1.2838 65323TIP3 OH2 6031 7.917 3.026 8.301 0.1876 0.3709 0.1346 65323TIP3 H1 6032 7.984 2.963 8.330 -0.4457 0.4367 1.8766 65323TIP3 H2 6033 7.910 3.088 8.374 -1.1769 0.8458 -0.3740 65324TIP3 OH2 6034 0.369 8.819 11.779 0.1199 -0.5025 0.1813 65324TIP3 H1 6035 0.280 8.783 11.784 0.6256 -1.8050 -0.0183 65324TIP3 H2 6036 0.366 8.876 11.702 -0.2596 -1.3878 -0.4801 65325TIP3 OH2 6037 0.406 5.943 14.495 0.1406 0.3865 -0.3372 65325TIP3 H1 6038 0.327 5.909 14.537 1.0958 0.6443 1.7952 65325TIP3 H2 6039 0.387 6.035 14.478 0.7082 1.0555 2.2724 65326TIP3 OH2 6040 7.016 7.902 13.122 -0.8146 -0.5295 -0.4985 65326TIP3 H1 6041 7.003 7.995 13.107 -1.6250 -0.3198 1.1804 65326TIP3 H2 6042 6.928 7.867 13.136 -0.3619 -0.6911 3.0217 65327TIP3 OH2 6043 9.594 5.220 14.948 0.1361 0.0506 -0.5712 65327TIP3 H1 6044 9.637 5.151 14.899 0.9022 -0.7307 1.1135 65327TIP3 H2 6045 9.505 5.223 14.913 -0.2159 -2.4628 -0.0965 65328TIP3 OH2 6046 11.045 7.504 13.517 -0.2967 -0.0487 0.2255 65328TIP3 H1 6047 10.988 7.578 13.537 -1.7231 -1.0698 0.1460 65328TIP3 H2 6048 11.041 7.496 13.422 -1.7136 -1.3407 0.3403 65329TIP3 OH2 6049 0.232 7.733 13.684 -0.7518 -0.9041 -0.0801 65329TIP3 H1 6050 0.245 7.670 13.755 -1.4964 0.3015 1.1699 65329TIP3 H2 6051 0.151 7.779 13.706 0.8751 2.0330 0.2797 65330TIP3 OH2 6052 4.773 4.804 8.564 -0.2498 -0.4910 0.3700 65330TIP3 H1 6053 4.781 4.721 8.612 2.1215 -0.1461 0.6632 65330TIP3 H2 6054 4.726 4.862 8.625 0.0792 -0.9496 1.0791 65331TIP3 OH2 6055 8.113 8.803 11.411 -0.1683 -0.5789 -0.0145 65331TIP3 H1 6056 8.175 8.853 11.357 0.3522 -0.6618 0.4990 65331TIP3 H2 6057 8.083 8.866 11.476 -2.2662 0.0851 -1.5108 65332TIP3 OH2 6058 4.442 7.968 14.354 -0.8257 0.5021 0.5167 65332TIP3 H1 6059 4.481 7.881 14.362 0.9034 1.2656 0.9290 65332TIP3 H2 6060 4.419 7.976 14.262 0.0452 0.0127 0.2450 65333TIP3 OH2 6061 2.072 5.834 14.351 -0.2369 0.1560 -0.3486 65333TIP3 H1 6062 1.997 5.893 14.339 -0.4596 -0.1876 -0.6678 65333TIP3 H2 6063 2.048 5.779 14.426 -0.3451 -0.0180 -0.5110 65334TIP3 OH2 6064 10.603 7.806 11.856 -0.8402 -0.4984 0.0774 65334TIP3 H1 6065 10.621 7.853 11.774 -3.8160 -0.1393 -0.4726 65334TIP3 H2 6066 10.690 7.788 11.893 0.5192 2.0268 -1.6083 65335TIP3 OH2 6067 5.696 1.801 11.805 0.1184 -0.2667 -0.3874 65335TIP3 H1 6068 5.602 1.813 11.795 0.1617 -0.3143 -0.8905 65335TIP3 H2 6069 5.722 1.750 11.728 0.8532 1.3350 -1.2471 65336TIP3 OH2 6070 0.806 9.234 9.678 0.2815 0.1549 -0.8286 65336TIP3 H1 6071 0.818 9.139 9.686 -0.8913 0.0605 0.1333 65336TIP3 H2 6072 0.845 9.256 9.594 -1.3904 -1.5381 -2.1268 65337TIP3 OH2 6073 11.451 2.001 14.369 0.2502 0.1014 0.3297 65337TIP3 H1 6074 11.509 1.976 14.441 1.4301 -0.8791 -0.9069 65337TIP3 H2 6075 11.398 1.923 14.352 0.2283 0.1993 -0.0800 65338TIP3 OH2 6076 5.723 1.552 9.493 -0.0767 0.0962 -0.7212 65338TIP3 H1 6077 5.815 1.540 9.514 -0.7269 -0.7693 2.1073 65338TIP3 H2 6078 5.710 1.504 9.411 1.9644 0.2758 -1.1897 65339TIP3 OH2 6079 5.988 6.516 13.158 -0.1040 0.8330 -0.3968 65339TIP3 H1 6080 6.061 6.568 13.124 -1.0327 1.1005 -2.1107 65339TIP3 H2 6081 5.985 6.440 13.101 -0.9402 0.6417 -0.1063 65340TIP3 OH2 6082 11.464 4.281 10.771 0.4766 -0.3663 -0.2078 65340TIP3 H1 6083 11.370 4.298 10.773 0.2642 -1.3836 -0.9583 65340TIP3 H2 6084 11.484 4.274 10.677 1.7261 2.0615 -0.2098 65341TIP3 OH2 6085 1.440 9.408 10.042 -0.0009 -0.9821 -0.0540 65341TIP3 H1 6086 1.482 9.477 9.991 -1.5228 1.0005 1.2214 65341TIP3 H2 6087 1.469 9.422 10.132 -0.8788 -1.5626 0.3418 65342TIP3 OH2 6088 10.475 2.581 12.147 0.3513 0.1130 -0.4797 65342TIP3 H1 6089 10.429 2.560 12.228 1.5781 -3.0342 -0.4655 65342TIP3 H2 6090 10.564 2.605 12.176 0.3687 0.4819 -0.8288 65343TIP3 OH2 6091 10.742 10.816 9.999 -0.3582 0.0471 -0.2710 65343TIP3 H1 6092 10.776 10.842 9.914 0.5779 -0.5595 -0.0995 65343TIP3 H2 6093 10.767 10.724 10.008 -0.3962 0.1144 0.6829 65344TIP3 OH2 6094 8.039 2.751 13.198 0.4533 -0.0030 -0.4505 65344TIP3 H1 6095 8.085 2.730 13.117 -1.2056 4.3634 -2.8275 65344TIP3 H2 6096 7.958 2.794 13.170 -1.3812 -0.3564 3.5899 65345TIP3 OH2 6097 4.666 0.635 11.115 0.6737 -0.0157 0.0709 65345TIP3 H1 6098 4.696 0.724 11.132 -0.4737 0.2900 0.5699 65345TIP3 H2 6099 4.640 0.635 11.023 1.0403 0.0478 -0.0361 65346TIP3 OH2 6100 6.323 0.392 13.940 1.2254 -0.6999 0.2870 65346TIP3 H1 6101 6.304 0.454 14.011 3.8454 -2.0508 2.3609 65346TIP3 H2 6102 6.356 0.446 13.869 -0.6936 0.6228 0.3018 65347TIP3 OH2 6103 6.820 8.085 12.262 0.1023 -0.5167 -0.5970 65347TIP3 H1 6104 6.743 8.049 12.306 -0.2904 0.1661 -0.7225 65347TIP3 H2 6105 6.846 8.016 12.200 -1.2206 -0.2133 -1.5261 65348TIP3 OH2 6106 7.781 8.853 11.760 -0.4079 -0.0785 -0.8444 65348TIP3 H1 6107 7.765 8.761 11.740 -0.8008 -0.9134 2.6318 65348TIP3 H2 6108 7.694 8.889 11.777 -0.1431 0.5650 -0.8436 65349TIP3 OH2 6109 5.712 4.854 12.042 -0.0916 -0.0223 0.6504 65349TIP3 H1 6110 5.766 4.881 12.117 3.1789 -0.7587 -1.2482 65349TIP3 H2 6111 5.765 4.789 11.996 -2.3500 -0.2757 -1.8380 65350TIP3 OH2 6112 6.588 7.482 11.473 0.0467 -0.4213 -0.1993 65350TIP3 H1 6113 6.660 7.524 11.426 -0.7416 -0.5841 -1.6143 65350TIP3 H2 6114 6.619 7.392 11.489 0.4215 -0.2874 -0.1500 65351TIP3 OH2 6115 6.020 1.069 13.757 0.6077 0.2760 0.1756 65351TIP3 H1 6116 6.076 1.029 13.690 -0.9787 -0.9957 -0.4526 65351TIP3 H2 6117 5.979 1.143 13.712 1.0209 0.6101 0.3424 65352TIP3 OH2 6118 9.386 8.152 14.096 0.4393 0.3678 0.1066 65352TIP3 H1 6119 9.342 8.158 14.181 -0.5179 -1.9741 -0.1536 65352TIP3 H2 6120 9.349 8.074 14.055 0.9198 1.3918 -2.4740 65353TIP3 OH2 6121 1.925 1.694 8.433 0.2404 -0.1006 -0.0740 65353TIP3 H1 6122 1.967 1.779 8.422 -1.0606 0.5047 -0.4559 65353TIP3 H2 6123 1.990 1.631 8.401 0.8174 0.8195 -0.7508 65354TIP3 OH2 6124 4.100 1.768 8.092 -0.6485 -0.1474 -0.4092 65354TIP3 H1 6125 4.170 1.705 8.111 0.3062 1.1114 0.3927 65354TIP3 H2 6126 4.043 1.764 8.170 -1.1648 -0.7410 -0.8055 65355TIP3 OH2 6127 3.946 10.678 8.676 0.2668 -0.0358 -0.3342 65355TIP3 H1 6128 3.974 10.630 8.754 0.6803 -2.7727 -2.0077 65355TIP3 H2 6129 3.919 10.764 8.708 2.7975 -0.1254 2.4673 65356TIP3 OH2 6130 3.875 9.276 15.045 -0.0742 -0.2190 -0.6111 65356TIP3 H1 6131 3.892 9.367 15.070 3.5130 -0.9182 0.0380 65356TIP3 H2 6132 3.795 9.253 15.093 -0.5636 2.2798 -0.0745 65357TIP3 OH2 6133 2.871 5.331 11.912 -0.3329 -0.0548 -0.1791 65357TIP3 H1 6134 2.791 5.377 11.884 -0.2934 1.1022 1.4474 65357TIP3 H2 6135 2.924 5.325 11.833 -1.6620 -0.0549 -1.1056 65358TIP3 OH2 6136 0.532 1.473 9.470 0.3387 0.7380 0.1896 65358TIP3 H1 6137 0.548 1.565 9.494 -1.2807 1.0399 0.2340 65358TIP3 H2 6138 0.441 1.472 9.442 0.6526 -0.6683 -0.8451 65359TIP3 OH2 6139 9.120 5.791 11.061 0.0221 -0.0862 -0.5576 65359TIP3 H1 6140 9.209 5.794 11.026 0.2210 -2.4409 -0.4436 65359TIP3 H2 6141 9.127 5.735 11.138 -1.4992 -0.0378 -0.3531 65360TIP3 OH2 6142 10.668 7.407 11.566 0.0405 -0.2888 0.4924 65360TIP3 H1 6143 10.620 7.447 11.493 -0.1864 0.0391 0.8186 65360TIP3 H2 6144 10.760 7.429 11.550 -0.2401 1.8888 1.5954 65361TIP3 OH2 6145 10.223 2.677 11.116 0.3147 0.5254 0.2709 65361TIP3 H1 6146 10.280 2.671 11.192 1.5132 1.4168 -0.5251 65361TIP3 H2 6147 10.157 2.742 11.140 0.9962 1.1968 0.3817 65362TIP3 OH2 6148 4.661 7.207 8.633 0.3806 -0.3511 -0.6326 65362TIP3 H1 6149 4.710 7.134 8.594 0.8898 -0.0932 -0.4896 65362TIP3 H2 6150 4.661 7.187 8.727 0.2857 -0.3042 -0.6217 65363TIP3 OH2 6151 4.985 7.050 9.939 -0.6270 0.2428 0.4215 65363TIP3 H1 6152 4.891 7.031 9.939 -0.4043 -1.0952 -1.3123 65363TIP3 H2 6153 5.017 7.013 9.857 1.1726 2.0060 0.2593 65364TIP3 OH2 6154 2.884 6.668 9.865 -0.0345 -0.1071 0.0546 65364TIP3 H1 6155 2.895 6.753 9.822 -1.5139 -0.4790 -1.1457 65364TIP3 H2 6156 2.799 6.673 9.909 0.1935 -0.7203 0.5918 65365TIP3 OH2 6157 4.611 -0.025 10.901 0.0600 -0.2418 -0.3606 65365TIP3 H1 6158 4.575 0.064 10.902 0.2352 -0.1734 0.3394 65365TIP3 H2 6159 4.705 -0.013 10.893 0.0352 -0.3842 -0.8820 65366TIP3 OH2 6160 6.394 10.545 9.650 0.8209 -0.1219 -0.1540 65366TIP3 H1 6161 6.449 10.534 9.727 0.6853 -0.8047 -0.1534 65366TIP3 H2 6162 6.396 10.640 9.633 0.0952 0.1878 1.2535 65367TIP3 OH2 6163 5.617 3.626 14.873 -0.0390 -0.7215 -0.0051 65367TIP3 H1 6164 5.622 3.674 14.791 -0.0874 -1.4897 -0.4679 65367TIP3 H2 6165 5.686 3.665 14.928 -1.7560 1.6479 0.6307 65368TIP3 OH2 6166 8.834 4.024 13.823 -0.2183 0.0420 -0.1924 65368TIP3 H1 6167 8.875 4.088 13.764 -0.7883 -0.4585 -1.1623 65368TIP3 H2 6168 8.748 4.009 13.785 -0.8125 0.0842 1.0732 65369TIP3 OH2 6169 0.942 10.196 10.160 0.2303 -0.3726 -0.0286 65369TIP3 H1 6170 0.885 10.265 10.125 -1.8691 -1.5612 0.8172 65369TIP3 H2 6171 0.945 10.130 10.090 -0.0433 -0.6351 0.2053 65370TIP3 OH2 6172 1.105 6.542 13.017 1.0941 -0.6692 -0.3595 65370TIP3 H1 6173 1.171 6.519 12.950 1.9372 -2.0865 0.8973 65370TIP3 H2 6174 1.072 6.458 13.047 -0.4390 0.0100 -0.0889 65371TIP3 OH2 6175 8.577 9.493 12.030 0.1450 0.0309 -0.6546 65371TIP3 H1 6176 8.538 9.497 11.943 0.8097 1.6227 -0.9095 65371TIP3 H2 6177 8.552 9.407 12.063 -2.2408 0.3391 -1.4232 65372TIP3 OH2 6178 0.413 7.782 10.218 -0.6279 0.0827 -0.5161 65372TIP3 H1 6179 0.492 7.739 10.248 -1.5477 -1.7362 -0.5836 65372TIP3 H2 6180 0.444 7.862 10.176 1.0230 0.2592 0.9343 65373TIP3 OH2 6181 11.512 9.296 13.770 -0.1044 0.1526 0.5835 65373TIP3 H1 6182 11.445 9.329 13.711 0.2534 -0.6268 -0.2756 65373TIP3 H2 6183 11.595 9.312 13.724 0.3830 1.6574 1.8727 65374TIP3 OH2 6184 2.851 0.665 12.465 0.1025 -0.1843 -0.3620 65374TIP3 H1 6185 2.779 0.655 12.403 -0.1296 0.8174 -0.2738 65374TIP3 H2 6186 2.810 0.651 12.551 0.3120 -1.0160 -0.3864 65375TIP3 OH2 6187 9.349 9.231 9.023 0.1826 0.1024 0.3028 65375TIP3 H1 6188 9.394 9.302 9.068 2.6621 -1.5800 0.6441 65375TIP3 H2 6189 9.326 9.169 9.092 -0.3922 -0.2493 -0.1898 65376TIP3 OH2 6190 0.251 3.728 13.347 -0.9858 0.1724 0.3127 65376TIP3 H1 6191 0.220 3.685 13.267 -0.5790 0.8529 -0.2179 65376TIP3 H2 6192 0.234 3.664 13.416 0.8314 -1.4265 -0.6199 65377TIP3 OH2 6193 7.083 5.855 11.555 -0.2475 -0.0941 -0.5964 65377TIP3 H1 6194 7.014 5.842 11.491 -0.7523 3.5911 -1.0538 65377TIP3 H2 6195 7.154 5.898 11.506 -0.6038 2.7484 1.1070 65378TIP3 OH2 6196 10.248 10.248 11.612 -0.0335 0.5937 0.2288 65378TIP3 H1 6197 10.156 10.275 11.604 -0.5614 -1.1906 0.0374 65378TIP3 H2 6198 10.293 10.328 11.639 -1.7401 1.3664 0.9665 65379TIP3 OH2 6199 6.587 5.086 14.922 0.8974 0.5267 0.1272 65379TIP3 H1 6200 6.613 5.067 14.832 0.3110 1.4076 -0.2445 65379TIP3 H2 6201 6.648 5.154 14.951 -0.3471 1.9022 -0.4132 65380TIP3 OH2 6202 1.025 3.032 9.155 0.8238 -0.3069 -0.6219 65380TIP3 H1 6203 0.994 3.057 9.069 1.7284 -0.7733 -1.0961 65380TIP3 H2 6204 0.951 3.050 9.214 0.0169 -0.4946 -1.5620 65381TIP3 OH2 6205 9.725 11.361 13.027 0.3244 -0.2940 -0.0273 65381TIP3 H1 6206 9.781 11.346 13.103 1.3899 0.4692 -0.6223 65381TIP3 H2 6207 9.708 11.273 12.993 1.6062 -0.5394 -0.1176 65382TIP3 OH2 6208 2.088 5.212 13.657 -0.6082 -0.0610 -0.7359 65382TIP3 H1 6209 2.047 5.130 13.683 1.1355 -0.3223 1.4639 65382TIP3 H2 6210 2.083 5.267 13.736 1.1872 0.7013 -1.1133 65383TIP3 OH2 6211 7.516 0.209 12.589 0.0727 0.3799 -0.0920 65383TIP3 H1 6212 7.551 0.132 12.634 -2.4253 -0.2464 1.0018 65383TIP3 H2 6213 7.507 0.181 12.497 -3.4504 -1.8974 0.7092 65384TIP3 OH2 6214 10.714 9.393 8.127 0.0961 -0.0950 0.0694 65384TIP3 H1 6215 10.687 9.485 8.115 -2.1231 -0.7364 -0.2936 65384TIP3 H2 6216 10.807 9.393 8.103 0.1616 2.0559 0.0745 65385TIP3 OH2 6217 4.091 8.425 12.388 0.0909 -0.0399 0.8371 65385TIP3 H1 6218 4.119 8.387 12.472 0.0858 0.6511 1.1616 65385TIP3 H2 6219 4.036 8.358 12.349 0.8022 -0.7298 0.9809 65386TIP3 OH2 6220 6.999 1.308 14.865 0.2141 -0.3603 -0.0688 65386TIP3 H1 6221 7.004 1.315 14.960 -1.0566 -0.2779 0.0155 65386TIP3 H2 6222 7.059 1.375 14.832 0.7133 -0.4369 0.6738 65387TIP3 OH2 6223 3.782 0.266 9.834 0.1489 0.2997 -0.3047 65387TIP3 H1 6224 3.711 0.300 9.889 1.7545 0.6743 1.6865 65387TIP3 H2 6225 3.789 0.329 9.763 -1.2106 0.4765 -0.3204 65388TIP3 OH2 6226 10.169 7.214 14.440 0.2108 0.6836 -0.7099 65388TIP3 H1 6227 10.187 7.151 14.510 -0.6601 -0.1563 -1.2054 65388TIP3 H2 6228 10.088 7.257 14.466 -0.5086 -0.1392 -1.5074 65389TIP3 OH2 6229 9.926 2.283 13.953 0.3350 0.1184 0.2539 65389TIP3 H1 6230 9.936 2.373 13.924 0.1496 0.3143 0.7913 65389TIP3 H2 6231 9.925 2.231 13.872 -1.6161 0.7826 -0.1994 65390TIP3 OH2 6232 4.173 2.759 9.439 -0.2969 0.3729 0.7171 65390TIP3 H1 6233 4.215 2.830 9.487 -2.2292 1.2858 1.1328 65390TIP3 H2 6234 4.092 2.741 9.487 -1.5319 0.2479 -1.3038 65391TIP3 OH2 6235 8.425 7.394 12.682 -0.1460 -0.6641 -0.5648 65391TIP3 H1 6236 8.493 7.462 12.676 1.2712 -2.0005 -0.2781 65391TIP3 H2 6237 8.454 7.326 12.621 -0.7935 -1.6374 0.1908 65392TIP3 OH2 6238 1.490 10.100 11.266 0.1179 0.6781 0.2080 65392TIP3 H1 6239 1.471 10.186 11.306 1.2312 1.5065 -0.9501 65392TIP3 H2 6240 1.473 10.113 11.173 1.4854 0.0141 -0.1531 65393TIP3 OH2 6241 3.121 7.864 15.073 -0.1854 -0.5681 -0.1912 65393TIP3 H1 6242 3.151 7.829 14.988 1.7752 -1.1280 0.6653 65393TIP3 H2 6243 3.039 7.818 15.090 0.2443 -1.6912 -1.0251 65394TIP3 OH2 6244 8.405 9.500 7.178 0.1560 0.8018 0.0958 65394TIP3 H1 6245 8.422 9.435 7.247 0.6108 -0.7269 -1.3842 65394TIP3 H2 6246 8.314 9.487 7.154 0.1358 0.9883 0.0718 65395TIP3 OH2 6247 5.061 4.356 10.244 -0.4030 0.3615 0.9069 65395TIP3 H1 6248 5.120 4.289 10.279 0.9605 1.1781 0.2385 65395TIP3 H2 6249 4.980 4.346 10.295 0.0030 -1.3369 1.2628 65396TIP3 OH2 6250 1.780 11.254 13.348 0.1032 -0.2233 -0.1227 65396TIP3 H1 6251 1.776 11.297 13.263 0.9831 0.7753 0.3161 65396TIP3 H2 6252 1.788 11.326 13.411 0.3534 -0.9784 0.7352 65397TIP3 OH2 6253 1.744 9.989 11.120 0.2193 -0.1391 0.5197 65397TIP3 H1 6254 1.769 9.909 11.165 -0.2494 -2.1702 -2.5505 65397TIP3 H2 6255 1.667 10.020 11.168 0.9111 -1.0136 2.2691 65398TIP3 OH2 6256 0.433 1.976 13.962 0.4480 -0.3189 0.5614 65398TIP3 H1 6257 0.512 1.931 13.934 0.7024 -0.4961 1.5567 65398TIP3 H2 6258 0.372 1.965 13.888 0.4923 -2.2783 0.7651 65399TIP3 OH2 6259 6.994 6.748 14.136 0.4114 -0.2600 0.7195 65399TIP3 H1 6260 7.046 6.670 14.115 1.9510 1.4900 -2.8596 65399TIP3 H2 6261 6.910 6.733 14.093 -0.3402 -1.0094 2.3625 65400TIP3 OH2 6262 0.398 11.516 14.380 -0.1498 0.0642 -0.0029 65400TIP3 H1 6263 0.336 11.474 14.439 0.9462 -2.2391 -0.3807 65400TIP3 H2 6264 0.447 11.576 14.436 -0.7109 -0.3100 0.9183 65401TIP3 OH2 6265 8.000 10.610 11.436 -0.4892 -0.0701 0.0898 65401TIP3 H1 6266 7.908 10.632 11.454 -0.6153 -0.5943 0.0891 65401TIP3 H2 6267 8.033 10.576 11.519 0.5756 2.9102 1.0247 65402TIP3 OH2 6268 4.699 11.228 8.225 -0.4362 0.1388 0.0941 65402TIP3 H1 6269 4.623 11.279 8.254 -1.5067 1.2472 -4.0052 65402TIP3 H2 6270 4.665 11.139 8.214 -1.6691 0.8559 -2.8498 65403TIP3 OH2 6271 8.880 1.543 14.009 -0.2458 -0.1219 0.4373 65403TIP3 H1 6272 8.881 1.461 14.059 1.0860 0.2028 0.9748 65403TIP3 H2 6273 8.898 1.611 14.074 -2.3656 0.7390 0.1798 65404TIP3 OH2 6274 2.502 7.263 14.222 0.7319 -0.5330 -0.3492 65404TIP3 H1 6275 2.469 7.180 14.255 0.2053 -0.2561 -0.1614 65404TIP3 H2 6276 2.523 7.313 14.301 -1.4608 0.5077 -0.3705 65405TIP3 OH2 6277 9.417 7.407 12.305 -0.4815 0.4050 0.6933 65405TIP3 H1 6278 9.416 7.490 12.354 0.7757 2.6261 -2.6552 65405TIP3 H2 6279 9.363 7.425 12.227 -1.9471 -2.7281 0.8457 65406TIP3 OH2 6280 10.874 4.787 11.792 -0.0186 0.6540 0.3364 65406TIP3 H1 6281 10.951 4.778 11.735 0.0226 3.4789 -0.1689 65406TIP3 H2 6282 10.895 4.861 11.849 -0.1121 -1.9479 4.1098 65407TIP3 OH2 6283 10.624 1.321 9.688 -0.5252 0.2399 0.3649 65407TIP3 H1 6284 10.664 1.244 9.648 -0.7352 1.0463 -1.5171 65407TIP3 H2 6285 10.655 1.395 9.636 -2.8212 1.0998 0.0703 65408TIP3 OH2 6286 5.339 11.521 11.749 0.1398 0.5027 -0.5946 65408TIP3 H1 6287 5.245 11.509 11.739 0.0654 0.6854 -0.0887 65408TIP3 H2 6288 5.357 11.499 11.840 0.9183 -1.7310 -1.2114 65409TIP3 OH2 6289 5.202 5.970 16.152 -0.0033 0.1629 0.2785 65409TIP3 H1 6290 5.232 6.057 16.124 -2.5572 0.2827 -2.5565 65409TIP3 H2 6291 5.262 5.910 16.107 0.0208 0.4342 -0.0613 65410TIP3 OH2 6292 2.069 5.153 10.627 0.1503 -0.3482 0.5453 65410TIP3 H1 6293 2.156 5.177 10.597 -0.0148 -1.1828 -0.6773 65410TIP3 H2 6294 2.056 5.203 10.708 0.6644 1.9188 -0.7030 65411TIP3 OH2 6295 1.245 7.452 13.183 0.5759 0.3720 -0.0895 65411TIP3 H1 6296 1.170 7.401 13.216 0.4113 0.9371 0.4312 65411TIP3 H2 6297 1.288 7.484 13.263 1.2297 0.2625 -0.3923 65412TIP3 OH2 6298 5.906 3.438 11.787 -0.2824 0.2065 0.1086 65412TIP3 H1 6299 5.819 3.403 11.806 0.2484 -0.4126 1.5745 65412TIP3 H2 6300 5.941 3.463 11.873 1.3825 -0.5594 -0.3048 65413TIP3 OH2 6301 8.058 7.918 8.972 -0.2043 -0.1325 0.4524 65413TIP3 H1 6302 7.968 7.899 8.997 -0.0512 -0.2573 0.9170 65413TIP3 H2 6303 8.081 7.846 8.912 -0.4307 -0.0643 0.2800 65414TIP3 OH2 6304 11.411 4.982 14.121 -0.4466 -0.3491 -0.1683 65414TIP3 H1 6305 11.442 5.045 14.056 1.5098 -1.9752 -0.8862 65414TIP3 H2 6306 11.444 5.016 14.204 -1.2122 0.6457 -0.2410 65415TIP3 OH2 6307 1.487 5.980 10.333 0.5757 -0.4435 -0.1703 65415TIP3 H1 6308 1.439 6.033 10.268 1.4469 1.2339 0.4806 65415TIP3 H2 6309 1.578 6.008 10.323 0.4726 1.5337 3.2137 65416TIP3 OH2 6310 4.147 9.799 9.953 -0.2632 1.1637 -0.1650 65416TIP3 H1 6311 4.163 9.886 9.989 -1.1532 0.7137 1.3990 65416TIP3 H2 6312 4.059 9.805 9.915 0.4321 1.4632 -1.7939 65417TIP3 OH2 6313 6.218 8.672 8.815 -0.9694 -0.0960 0.1149 65417TIP3 H1 6314 6.250 8.741 8.873 -0.4144 0.6639 -1.0695 65417TIP3 H2 6315 6.158 8.716 8.756 -0.8742 -0.6918 -0.4410 65418TIP3 OH2 6316 3.868 1.446 13.732 -0.4873 0.4855 -0.5242 65418TIP3 H1 6317 3.845 1.362 13.692 1.2621 -0.7508 0.9125 65418TIP3 H2 6318 3.895 1.501 13.658 -0.9649 -0.4570 -1.4195 65419TIP3 OH2 6319 10.142 10.464 12.211 -0.5277 0.6183 0.9028 65419TIP3 H1 6320 10.068 10.517 12.240 -0.5956 -0.4995 2.9872 65419TIP3 H2 6321 10.213 10.488 12.270 0.1137 0.0434 0.3793 65420TIP3 OH2 6322 0.232 7.409 14.219 -0.5171 -0.2650 -0.5691 65420TIP3 H1 6323 0.327 7.410 14.232 -0.3368 -0.1635 -1.7641 65420TIP3 H2 6324 0.201 7.337 14.274 -0.0012 0.8352 1.2484 65421TIP3 OH2 6325 5.825 0.887 13.797 0.1765 -0.6378 -0.6879 65421TIP3 H1 6326 5.830 0.872 13.891 -1.8087 -0.8352 -0.5738 65421TIP3 H2 6327 5.892 0.953 13.779 0.2760 -0.2789 0.9267 65422TIP3 OH2 6328 8.968 8.392 14.625 0.2694 -0.2335 0.3131 65422TIP3 H1 6329 9.025 8.328 14.667 0.7207 -0.1771 -0.1957 65422TIP3 H2 6330 8.945 8.454 14.695 1.9467 0.5214 0.2472 65423TIP3 OH2 6331 8.560 7.960 10.696 0.0241 -0.1927 0.3551 65423TIP3 H1 6332 8.545 7.888 10.634 2.0115 -1.4147 1.2000 65423TIP3 H2 6333 8.500 8.028 10.668 -0.1797 -1.2529 -2.0138 65424TIP3 OH2 6334 9.065 5.048 11.835 -0.0974 0.1330 -0.4626 65424TIP3 H1 6335 9.142 4.995 11.852 -0.0073 0.0934 -0.9687 65424TIP3 H2 6336 9.100 5.137 11.821 0.1159 -0.2370 -2.7735 65425TIP3 OH2 6337 5.559 1.699 12.586 0.0236 -0.0757 0.4310 65425TIP3 H1 6338 5.509 1.621 12.562 -0.0889 0.4309 -1.0919 65425TIP3 H2 6339 5.604 1.675 12.666 0.6429 -2.0316 -0.4441 65426TIP3 OH2 6340 9.377 3.979 10.817 -0.7237 0.7128 0.6372 65426TIP3 H1 6341 9.429 3.903 10.791 -2.0555 -0.3732 1.0620 65426TIP3 H2 6342 9.443 4.046 10.838 0.4650 -0.1143 -0.2931 65427TIP3 OH2 6343 1.727 4.696 14.927 0.6957 0.3740 -0.3773 65427TIP3 H1 6344 1.686 4.617 14.893 -1.0606 0.5708 1.1159 65427TIP3 H2 6345 1.689 4.767 14.876 1.9538 0.3366 -1.4282 65428TIP3 OH2 6346 9.467 2.037 13.059 -0.6489 0.3486 -0.3877 65428TIP3 H1 6347 9.372 2.029 13.066 -0.6929 1.7630 1.3825 65428TIP3 H2 6348 9.501 2.005 13.142 0.1668 2.5499 0.2107 65429TIP3 OH2 6349 9.848 2.801 9.098 -0.0114 0.3394 -0.1018 65429TIP3 H1 6350 9.934 2.791 9.056 -0.6201 -0.0666 -1.3157 65429TIP3 H2 6351 9.860 2.766 9.186 0.6836 -1.2459 -0.7750 65430TIP3 OH2 6352 5.799 9.563 7.088 -0.4834 -0.4544 -0.6080 65430TIP3 H1 6353 5.779 9.638 7.033 -0.9586 -0.7401 -0.8353 65430TIP3 H2 6354 5.725 9.556 7.148 0.2234 0.1004 0.3566 65431TIP3 OH2 6355 1.688 3.606 10.693 0.3267 -0.4601 0.0277 65431TIP3 H1 6356 1.611 3.659 10.713 0.8481 0.5820 -0.6241 65431TIP3 H2 6357 1.655 3.533 10.641 -0.9225 -2.6647 3.5549 65432TIP3 OH2 6358 9.888 10.758 11.535 -0.4157 -0.5992 0.2757 65432TIP3 H1 6359 9.970 10.789 11.573 -0.3534 0.1620 -0.4557 65432TIP3 H2 6360 9.833 10.737 11.610 -0.5879 1.6442 0.8380 65433TIP3 OH2 6361 6.241 0.310 9.960 -0.3982 -0.0209 -0.1892 65433TIP3 H1 6362 6.263 0.374 9.893 -0.5335 2.4431 1.9450 65433TIP3 H2 6363 6.228 0.362 10.039 0.8378 -2.8124 2.0436 65434TIP3 OH2 6364 6.316 0.319 13.413 0.4085 -0.5218 -0.4302 65434TIP3 H1 6365 6.365 0.265 13.476 0.2512 0.5596 0.6489 65434TIP3 H2 6366 6.373 0.394 13.396 -0.0464 -0.2312 -0.6972 65435TIP3 OH2 6367 7.805 11.370 14.580 -0.1347 0.2197 -0.4343 65435TIP3 H1 6368 7.767 11.403 14.662 -0.0769 1.1575 -0.7755 65435TIP3 H2 6369 7.763 11.285 14.567 -1.2598 0.7221 -0.2051 65436TIP3 OH2 6370 4.851 7.157 10.899 0.5751 -0.3219 0.3001 65436TIP3 H1 6371 4.831 7.230 10.958 -0.3156 -1.1826 1.0917 65436TIP3 H2 6372 4.903 7.097 10.953 -0.5622 -1.2876 0.3356 65437TIP3 OH2 6373 5.465 10.983 13.519 -0.7894 -0.8784 -0.4721 65437TIP3 H1 6374 5.520 11.054 13.551 -0.5960 -1.0047 -0.5272 65437TIP3 H2 6375 5.376 11.018 13.524 -0.5397 0.3141 -2.7865 65438TIP3 OH2 6376 7.773 9.859 10.795 0.4304 0.8568 -0.5940 65438TIP3 H1 6377 7.833 9.933 10.782 1.7829 0.0001 0.5013 65438TIP3 H2 6378 7.809 9.789 10.742 0.3047 0.3698 -0.0400 65439TIP3 OH2 6379 7.103 5.696 10.690 0.1322 0.6805 0.3922 65439TIP3 H1 6380 7.076 5.637 10.761 1.5708 0.0277 0.4343 65439TIP3 H2 6381 7.024 5.705 10.635 0.2031 -2.5156 -0.4427 65440TIP3 OH2 6382 7.676 0.732 9.494 0.0561 -0.6276 0.2847 65440TIP3 H1 6383 7.643 0.785 9.421 -1.5880 -1.6298 0.2325 65440TIP3 H2 6384 7.607 0.737 9.560 1.1652 -0.3884 1.4602 65441TIP3 OH2 6385 2.449 9.930 10.202 -0.0530 -0.8232 -1.0391 65441TIP3 H1 6386 2.530 9.897 10.241 -1.7044 -2.5309 1.2319 65441TIP3 H2 6387 2.413 9.855 10.154 -1.9778 -1.3645 1.0221 65442TIP3 OH2 6388 4.363 5.862 7.177 0.3318 -0.1403 0.3376 65442TIP3 H1 6389 4.393 5.915 7.252 -0.9319 -0.9570 1.4639 65442TIP3 H2 6390 4.269 5.852 7.191 0.4342 -2.1919 -0.1547 65443TIP3 OH2 6391 6.766 0.129 11.962 0.5544 0.1007 0.7883 65443TIP3 H1 6392 6.681 0.111 11.920 0.5968 -2.0058 1.4851 65443TIP3 H2 6393 6.793 0.044 11.997 2.5265 0.9379 1.3922 65444TIP3 OH2 6394 9.975 0.599 8.619 0.5579 0.2529 0.2825 65444TIP3 H1 6395 9.918 0.639 8.685 0.9057 1.2629 -0.0017 65444TIP3 H2 6396 9.973 0.660 8.545 1.8224 0.2088 0.1825 65445TIP3 OH2 6397 6.210 11.311 13.349 -0.2588 -0.4542 0.8367 65445TIP3 H1 6398 6.195 11.405 13.348 0.3346 -0.3582 0.4535 65445TIP3 H2 6399 6.147 11.276 13.285 -0.2993 -0.2880 0.7857 65446TIP3 OH2 6400 5.921 2.755 9.902 -0.1760 0.0787 -0.0316 65446TIP3 H1 6401 5.857 2.826 9.910 0.0294 0.4486 -1.4345 65446TIP3 H2 6402 5.868 2.675 9.901 -0.4886 0.2772 0.3934 65447TIP3 OH2 6403 8.556 8.800 8.718 -0.5130 -0.4631 -0.3450 65447TIP3 H1 6404 8.469 8.795 8.757 -0.4517 1.5543 0.2008 65447TIP3 H2 6405 8.605 8.728 8.756 -1.7851 -1.3022 -0.2596 65448TIP3 OH2 6406 9.074 11.365 11.792 0.2153 -0.6194 0.7663 65448TIP3 H1 6407 9.028 11.375 11.875 -0.2128 0.4262 0.4174 65448TIP3 H2 6408 9.164 11.342 11.818 -0.0660 -0.9429 1.4925 65449TIP3 OH2 6409 6.161 1.404 12.741 -0.3590 0.0277 1.0604 65449TIP3 H1 6410 6.103 1.472 12.776 -0.3268 0.5128 0.1979 65449TIP3 H2 6411 6.101 1.343 12.696 -0.2596 0.2587 0.6057 65450TIP3 OH2 6412 6.239 6.476 13.658 0.3105 0.0392 -0.0712 65450TIP3 H1 6413 6.198 6.393 13.683 0.9517 -0.5680 -0.9634 65450TIP3 H2 6414 6.331 6.454 13.642 0.2179 0.6179 -1.6468 65451TIP3 OH2 6415 2.804 10.404 14.495 -0.0313 0.5376 -0.1666 65451TIP3 H1 6416 2.768 10.491 14.511 0.2136 0.6345 -0.1255 65451TIP3 H2 6417 2.729 10.350 14.471 -0.0865 0.9231 -0.8778 65452TIP3 OH2 6418 8.813 11.098 9.155 -0.4205 0.1546 0.6950 65452TIP3 H1 6419 8.890 11.154 9.162 1.6559 -2.5789 1.6000 65452TIP3 H2 6420 8.809 11.074 9.062 -0.9513 1.2036 0.4233 65453TIP3 OH2 6421 5.127 10.566 10.670 -0.0616 -0.3930 -0.0238 65453TIP3 H1 6422 5.209 10.614 10.677 0.0264 -0.5734 0.1651 65453TIP3 H2 6423 5.080 10.586 10.751 -0.1313 -0.4276 -0.0555 65454TIP3 OH2 6424 6.141 11.084 9.988 -0.1792 0.2454 0.0951 65454TIP3 H1 6425 6.163 11.108 10.078 -1.0767 -2.3264 1.0723 65454TIP3 H2 6426 6.184 11.000 9.974 -1.2518 -0.0967 -1.3957 65455TIP3 OH2 6427 11.600 10.393 13.345 0.0466 0.0570 0.7754 65455TIP3 H1 6428 11.557 10.308 13.336 -1.0500 0.4051 2.3141 65455TIP3 H2 6429 11.558 10.448 13.280 -0.6615 -0.0676 1.1160 65456TIP3 OH2 6430 1.785 10.085 9.467 -0.1216 0.1071 0.1924 65456TIP3 H1 6431 1.722 10.127 9.409 -1.5475 -1.1365 0.7468 65456TIP3 H2 6432 1.786 9.993 9.438 -0.4263 -0.4067 1.7421 65457TIP3 OH2 6433 0.107 8.974 11.685 0.4089 0.4518 0.5483 65457TIP3 H1 6434 0.083 9.066 11.681 1.2544 0.8167 2.7805 65457TIP3 H2 6435 0.190 8.968 11.637 0.2296 0.7764 0.1905 65458TIP3 OH2 6436 4.380 1.802 14.947 -0.1379 0.0336 0.7102 65458TIP3 H1 6437 4.388 1.774 15.038 1.3807 -1.4275 0.1861 65458TIP3 H2 6438 4.318 1.740 14.908 -0.8326 0.6923 0.7499 65459TIP3 OH2 6439 2.430 8.017 14.924 -0.0841 0.0843 0.4544 65459TIP3 H1 6440 2.414 8.097 14.974 -3.2029 0.7617 -1.3587 65459TIP3 H2 6441 2.422 8.044 14.833 0.0967 -2.0706 -0.2599 65460TIP3 OH2 6442 7.712 6.088 13.923 0.6155 -0.2286 -0.1445 65460TIP3 H1 6443 7.741 6.008 13.879 -0.7985 -0.2391 -1.1050 65460TIP3 H2 6444 7.729 6.072 14.016 1.3428 -1.1982 -0.4329 65461TIP3 OH2 6445 7.427 9.426 13.357 -0.2586 0.2371 -0.1876 65461TIP3 H1 6446 7.406 9.487 13.427 2.4312 -0.2780 1.2127 65461TIP3 H2 6447 7.500 9.468 13.310 -0.1843 -0.6663 -0.9049 65462TIP3 OH2 6448 8.947 0.083 12.922 -0.2535 -0.0579 -0.5173 65462TIP3 H1 6449 8.923 0.128 12.841 -0.2563 -0.2163 -0.6035 65462TIP3 H2 6450 8.929 0.148 12.991 1.9655 0.9511 -0.7966 65463TIP3 OH2 6451 4.866 8.521 14.270 0.2384 0.2103 -0.1988 65463TIP3 H1 6452 4.848 8.603 14.224 -2.0651 -0.2458 -0.2409 65463TIP3 H2 6453 4.821 8.455 14.218 -0.5744 -0.6310 1.4987 65464TIP3 OH2 6454 7.258 8.561 12.807 0.1561 -0.2961 0.5339 65464TIP3 H1 6455 7.263 8.646 12.763 2.2971 -0.6359 0.0349 65464TIP3 H2 6456 7.251 8.582 12.900 0.6628 0.4179 0.4141 65465TIP3 OH2 6457 7.648 1.887 12.767 0.4142 0.2114 -1.1077 65465TIP3 H1 6458 7.585 1.939 12.718 0.3202 1.0038 -0.1830 65465TIP3 H2 6459 7.684 1.948 12.832 -0.3004 -1.0754 0.5587 65466TIP3 OH2 6460 11.398 9.080 14.844 -0.0359 0.1910 0.3955 65466TIP3 H1 6461 11.407 9.131 14.925 -1.0477 -0.1150 0.7127 65466TIP3 H2 6462 11.315 9.035 14.853 0.1161 -0.3102 -0.5726 65467TIP3 OH2 6463 3.905 10.913 11.774 0.0282 -0.2837 -0.3167 65467TIP3 H1 6464 3.913 10.941 11.682 -1.4365 -1.7085 -0.9329 65467TIP3 H2 6465 3.865 10.988 11.818 2.1245 1.0083 -0.4478 65468TIP3 OH2 6466 5.707 5.265 9.224 0.0783 0.1008 -0.0933 65468TIP3 H1 6467 5.733 5.264 9.132 -0.0914 -1.2125 -0.1522 65468TIP3 H2 6468 5.612 5.263 9.222 -0.0222 2.3704 0.1300 65469TIP3 OH2 6469 10.732 8.179 9.227 -0.1488 -0.7907 0.0839 65469TIP3 H1 6470 10.660 8.154 9.285 -0.8195 -0.2960 -0.5113 65469TIP3 H2 6471 10.704 8.263 9.189 1.5096 0.3124 1.1518 65470TIP3 OH2 6472 6.111 9.445 11.863 -0.6493 0.2374 -0.4124 65470TIP3 H1 6473 6.042 9.477 11.804 -1.1468 2.0875 1.0747 65470TIP3 H2 6474 6.114 9.510 11.934 0.8085 -1.2220 0.9427 65471TIP3 OH2 6475 4.239 10.814 12.696 0.1228 0.4364 0.4684 65471TIP3 H1 6476 4.316 10.775 12.654 2.5781 2.9317 2.2780 65471TIP3 H2 6477 4.231 10.769 12.779 -2.1042 -1.5731 -0.7214 65472TIP3 OH2 6478 2.496 5.449 11.129 0.5396 -0.4860 -0.0443 65472TIP3 H1 6479 2.448 5.505 11.191 -0.6333 -2.1332 0.5904 65472TIP3 H2 6480 2.532 5.511 11.065 1.4538 1.2444 1.9989 65473TIP3 OH2 6481 7.996 7.842 13.750 -0.0884 0.1952 -0.1232 65473TIP3 H1 6482 8.090 7.825 13.738 -0.3836 -0.3793 -1.9940 65473TIP3 H2 6483 7.961 7.841 13.661 -2.1666 -1.3752 0.6344 65474TIP3 OH2 6484 2.951 4.788 11.276 -0.0343 0.0450 0.2023 65474TIP3 H1 6485 3.007 4.726 11.323 -0.8232 -0.5307 0.3906 65474TIP3 H2 6486 2.898 4.830 11.343 -0.0273 0.4009 -0.0066 65475TIP3 OH2 6487 5.590 9.476 10.659 0.3300 0.0606 -0.2928 65475TIP3 H1 6488 5.512 9.513 10.700 0.4553 -0.0616 0.0522 65475TIP3 H2 6489 5.557 9.403 10.607 0.2208 -0.0179 -0.1137 65476TIP3 OH2 6490 5.497 4.030 12.769 -0.2828 -0.3380 -0.3713 65476TIP3 H1 6491 5.448 4.067 12.842 0.1009 -1.0864 0.2870 65476TIP3 H2 6492 5.587 4.024 12.801 0.0835 0.1942 -1.2475 65477TIP3 OH2 6493 1.492 7.475 11.089 0.6186 -0.3577 0.4309 65477TIP3 H1 6494 1.430 7.410 11.055 -1.2992 1.3834 0.4087 65477TIP3 H2 6495 1.475 7.478 11.183 1.5382 -0.7187 0.6163 65478TIP3 OH2 6496 9.923 2.634 10.168 -0.4641 0.4445 0.2174 65478TIP3 H1 6497 9.888 2.567 10.227 -1.2669 0.3113 -0.3828 65478TIP3 H2 6498 9.989 2.589 10.116 -1.5007 -0.1077 -0.6800 65479TIP3 OH2 6499 6.411 5.749 11.892 -0.0228 -0.3382 0.4802 65479TIP3 H1 6500 6.477 5.817 11.880 0.0210 -0.6980 -1.7220 65479TIP3 H2 6501 6.431 5.711 11.977 1.2696 0.9847 0.8056 65480TIP3 OH2 6502 6.167 4.226 8.152 -0.6136 1.0737 -0.2092 65480TIP3 H1 6503 6.074 4.236 8.133 -0.0480 2.6309 -2.6383 65480TIP3 H2 6504 6.188 4.301 8.208 -0.8156 0.6595 0.4340 65481TIP3 OH2 6505 10.137 10.442 12.930 -0.2236 -0.0189 0.0189 65481TIP3 H1 6506 10.167 10.523 12.970 1.4934 -1.8047 2.7072 65481TIP3 H2 6507 10.049 10.429 12.964 -0.5902 0.7877 -0.6037 65482TIP3 OH2 6508 6.984 7.051 11.812 0.1958 0.4628 -0.1264 65482TIP3 H1 6509 6.890 7.036 11.820 -0.0297 1.6558 -0.2784 65482TIP3 H2 6510 7.024 6.967 11.831 -0.8419 0.2607 1.2682 65483TIP3 OH2 6511 11.587 10.229 12.437 0.3032 -0.3523 -0.1143 65483TIP3 H1 6512 11.541 10.236 12.521 -2.1009 0.7558 -1.4267 65483TIP3 H2 6513 11.518 10.214 12.373 1.6233 2.3387 -2.3641 65484TIP3 OH2 6514 4.860 6.887 14.273 -0.3570 -0.3827 0.5253 65484TIP3 H1 6515 4.850 6.965 14.327 -2.3397 -0.6610 0.6290 65484TIP3 H2 6516 4.791 6.893 14.207 0.1368 -1.5260 -0.1477 65485TIP3 OH2 6517 2.139 6.728 13.145 -0.1365 0.6859 -0.2500 65485TIP3 H1 6518 2.183 6.811 13.162 0.4851 0.2843 0.1526 65485TIP3 H2 6519 2.164 6.706 13.055 1.4498 -0.0908 0.3426 65486TIP3 OH2 6520 4.402 0.165 14.208 0.3021 -0.5606 -0.1438 65486TIP3 H1 6521 4.383 0.259 14.214 0.7024 -0.5303 0.6725 65486TIP3 H2 6522 4.349 0.125 14.276 2.6661 -0.5312 1.8408 65487TIP3 OH2 6523 9.533 1.309 11.704 1.0986 0.0677 0.0456 65487TIP3 H1 6524 9.581 1.266 11.634 1.3035 -1.0544 0.8361 65487TIP3 H2 6525 9.561 1.400 11.701 2.7090 -0.4062 -0.0079 65488TIP3 OH2 6526 8.701 0.119 12.700 0.2065 -0.0450 0.5848 65488TIP3 H1 6527 8.744 0.040 12.666 -1.7871 -1.0706 0.2559 65488TIP3 H2 6528 8.609 0.107 12.677 -0.4850 1.4181 2.3525 65489TIP3 OH2 6529 7.506 10.113 10.023 -0.2349 -0.2638 -0.0678 65489TIP3 H1 6530 7.478 10.034 10.068 0.1738 -1.7371 -2.2701 65489TIP3 H2 6531 7.481 10.100 9.932 2.7757 0.6420 -1.1583 65490TIP3 OH2 6532 8.192 2.768 15.179 -0.6795 -0.1346 -0.2376 65490TIP3 H1 6533 8.189 2.672 15.174 -0.5503 -0.1614 0.1703 65490TIP3 H2 6534 8.266 2.787 15.237 -0.5080 0.2197 -0.5701 65491TIP3 OH2 6535 3.647 0.188 8.494 1.3368 0.0523 -0.3005 65491TIP3 H1 6536 3.727 0.135 8.490 1.1073 -0.2148 -1.9241 65491TIP3 H2 6537 3.579 0.127 8.522 1.9788 0.7238 3.2950 65492TIP3 OH2 6538 3.130 8.097 10.212 -0.0346 -0.5254 0.1782 65492TIP3 H1 6539 3.204 8.052 10.253 -0.8017 -0.1632 2.1120 65492TIP3 H2 6540 3.171 8.161 10.154 1.2553 0.3291 1.9090 65493TIP3 OH2 6541 10.051 7.839 14.097 -0.0584 -0.0247 0.0969 65493TIP3 H1 6542 10.084 7.924 14.126 1.9677 -1.2552 1.6673 65493TIP3 H2 6543 9.964 7.858 14.062 0.5011 2.7449 -0.0454 65494TIP3 OH2 6544 8.512 11.187 12.435 -0.1060 0.0989 -0.0808 65494TIP3 H1 6545 8.557 11.247 12.494 -0.1104 -0.0763 0.1055 65494TIP3 H2 6546 8.467 11.126 12.494 0.5188 -0.5498 -0.2642 65495TIP3 OH2 6547 4.963 5.449 8.930 0.1082 -0.2971 -0.2083 65495TIP3 H1 6548 4.965 5.438 8.835 0.5198 1.6499 -0.4648 65495TIP3 H2 6549 5.050 5.424 8.960 -0.0513 -1.0028 -0.3118 65496TIP3 OH2 6550 10.926 3.768 12.160 0.0198 -0.4668 -0.4523 65496TIP3 H1 6551 10.922 3.735 12.071 2.2998 -2.1972 -0.0184 65496TIP3 H2 6552 10.937 3.862 12.150 -0.9113 -0.4863 -1.9435 65497TIP3 OH2 6553 8.643 7.981 14.927 0.5469 0.4747 -0.3476 65497TIP3 H1 6554 8.562 8.028 14.908 0.0352 0.0497 0.7364 65497TIP3 H2 6555 8.666 8.007 15.016 1.1417 -0.0773 -0.3302 65498TIP3 OH2 6556 1.212 0.182 14.429 0.5058 -0.1258 0.3359 65498TIP3 H1 6557 1.287 0.218 14.476 0.1636 -1.0988 1.7223 65498TIP3 H2 6558 1.240 0.095 14.400 1.1230 0.9148 -2.4399 65499TIP3 OH2 6559 9.567 0.936 11.339 0.1333 0.3080 -0.2147 65499TIP3 H1 6560 9.644 0.938 11.283 0.0722 2.0358 -0.2958 65499TIP3 H2 6561 9.585 0.866 11.402 -0.0926 -2.1189 -2.7131 65500TIP3 OH2 6562 5.271 3.274 11.888 -0.0354 0.4634 -0.1446 65500TIP3 H1 6563 5.330 3.276 11.812 0.7336 1.1312 0.4570 65500TIP3 H2 6564 5.184 3.285 11.850 0.3300 0.6588 -0.9504 65501TIP3 OH2 6565 5.197 4.418 13.206 0.3224 -0.0238 0.1784 65501TIP3 H1 6566 5.113 4.464 13.210 0.3945 0.2087 -0.6656 65501TIP3 H2 6567 5.207 4.379 13.292 -0.7620 -0.2435 0.2204 65502TIP3 OH2 6568 4.292 2.437 12.852 0.1495 -0.1826 0.0827 65502TIP3 H1 6569 4.336 2.365 12.898 2.3138 -0.0375 -1.6039 65502TIP3 H2 6570 4.283 2.506 12.918 1.9046 -0.4815 0.6876 65503TIP3 OH2 6571 11.143 0.649 13.284 -0.6153 0.1673 -0.1498 65503TIP3 H1 6572 11.180 0.563 13.268 -0.8431 -0.2395 1.3763 65503TIP3 H2 6573 11.059 0.648 13.237 -0.3019 -0.1750 -0.7151 65504TIP3 OH2 6574 4.622 7.580 14.785 -0.5418 0.3874 0.4546 65504TIP3 H1 6575 4.609 7.504 14.728 -0.0351 -0.4104 1.3702 65504TIP3 H2 6576 4.686 7.634 14.738 -0.3171 -0.1343 0.1458 65505TIP3 OH2 6577 0.485 10.349 14.719 0.6111 -0.0213 -0.2319 65505TIP3 H1 6578 0.508 10.261 14.749 -0.1764 0.1293 0.8711 65505TIP3 H2 6579 0.560 10.403 14.744 0.2981 -0.0448 0.8154 65506TIP3 OH2 6580 6.881 9.833 13.435 0.2208 -0.1275 0.1726 65506TIP3 H1 6581 6.879 9.767 13.366 0.4574 -0.6781 0.6859 65506TIP3 H2 6582 6.972 9.863 13.438 0.3155 -0.4421 0.5561 65507TIP3 OH2 6583 11.421 10.651 13.601 -0.7752 0.4988 -0.2331 65507TIP3 H1 6584 11.342 10.688 13.641 -0.7248 0.8197 -0.4252 65507TIP3 H2 6585 11.441 10.710 13.529 -0.0828 0.6853 0.1022 65508TIP3 OH2 6586 9.072 3.194 12.163 0.1101 -0.1640 0.0330 65508TIP3 H1 6587 9.114 3.120 12.207 -1.5716 -1.0895 0.1663 65508TIP3 H2 6588 9.052 3.162 12.075 -0.0327 0.3691 -0.1343 65509TIP3 OH2 6589 5.017 5.253 14.629 0.2484 -0.5991 -0.0965 65509TIP3 H1 6590 5.105 5.250 14.668 0.6445 -0.1278 -0.9303 65509TIP3 H2 6591 4.991 5.345 14.635 0.7901 -0.2872 -1.9290 65510TIP3 OH2 6592 0.187 2.396 14.040 0.1859 -0.3745 -0.3911 65510TIP3 H1 6593 0.154 2.349 14.117 0.9223 0.0530 0.1976 65510TIP3 H2 6594 0.219 2.480 14.075 -1.3828 0.7307 -1.4491 65511TIP3 OH2 6595 8.074 11.163 7.210 -0.4189 0.0674 -0.6662 65511TIP3 H1 6596 8.055 11.087 7.156 -0.2678 -0.0537 -0.5488 65511TIP3 H2 6597 8.095 11.126 7.296 0.2966 0.2078 -0.7784 65512TIP3 OH2 6598 2.163 3.707 11.957 0.0294 0.2038 0.4012 65512TIP3 H1 6599 2.151 3.633 12.016 0.4633 -0.2487 -0.0741 65512TIP3 H2 6600 2.137 3.673 11.871 0.9557 0.3706 0.0456 65513TIP3 OH2 6601 1.108 6.107 9.814 -0.3862 0.4613 0.6138 65513TIP3 H1 6602 1.092 6.149 9.898 -0.6206 1.0837 0.2615 65513TIP3 H2 6603 1.029 6.124 9.763 0.5567 1.8604 -0.4479 65514TIP3 OH2 6604 2.460 2.492 13.846 -1.0635 -0.1245 0.2850 65514TIP3 H1 6605 2.366 2.489 13.829 -0.8806 -0.0004 -0.7685 65514TIP3 H2 6606 2.500 2.451 13.769 -0.1531 1.4224 -0.0945 65515TIP3 OH2 6607 6.152 5.008 7.963 -0.9468 -0.2154 0.2948 65515TIP3 H1 6608 6.117 4.990 7.876 0.5712 0.5653 -0.5220 65515TIP3 H2 6609 6.240 4.971 7.962 -0.1716 1.5158 0.7960 65516TIP3 OH2 6610 9.657 11.097 11.154 -0.4359 0.0933 -0.8555 65516TIP3 H1 6611 9.647 11.029 11.088 -0.5442 -1.7469 0.9729 65516TIP3 H2 6612 9.733 11.071 11.205 0.3317 2.0717 -0.8856 65517TIP3 OH2 6613 0.054 3.798 13.973 0.2660 -0.3043 -0.4571 65517TIP3 H1 6614 0.036 3.747 13.895 1.0208 -1.1864 -0.0665 65517TIP3 H2 6615 0.050 3.735 14.045 0.8690 0.2430 0.0682 65518TIP3 OH2 6616 4.412 2.942 13.466 0.0411 0.4594 -0.5356 65518TIP3 H1 6617 4.479 2.948 13.534 0.3104 -1.0056 -0.6290 65518TIP3 H2 6618 4.329 2.951 13.513 0.2235 -0.5158 0.0022 65519TIP3 OH2 6619 0.679 7.030 15.213 -0.4037 0.0831 -0.0733 65519TIP3 H1 6620 0.709 7.115 15.244 1.0376 -0.1712 -0.6981 65519TIP3 H2 6621 0.757 6.975 15.213 -1.2315 -1.1232 -0.0753 65520TIP3 OH2 6622 4.437 8.594 10.453 0.4751 -0.4174 -0.2250 65520TIP3 H1 6623 4.419 8.640 10.535 1.2754 0.0001 -0.2709 65520TIP3 H2 6624 4.367 8.530 10.446 -1.2681 1.4197 -0.6418 65521TIP3 OH2 6625 0.679 1.251 12.890 -0.5852 0.4713 -0.1840 65521TIP3 H1 6626 0.636 1.178 12.934 0.0243 -0.1197 -0.5549 65521TIP3 H2 6627 0.742 1.284 12.955 -0.0161 -0.1034 -0.4356 65522TIP3 OH2 6628 7.216 0.631 10.062 0.2356 0.1128 -0.3655 65522TIP3 H1 6629 7.232 0.679 9.980 1.5745 0.2787 -0.0360 65522TIP3 H2 6630 7.253 0.544 10.046 -0.2191 -0.1074 -0.2139 65523TIP3 OH2 6631 7.429 10.466 9.331 0.4285 -0.2429 0.0923 65523TIP3 H1 6632 7.397 10.419 9.408 -0.8070 -0.1558 -0.3620 65523TIP3 H2 6633 7.461 10.398 9.273 -0.5867 -0.4774 -0.2073 65524TIP3 OH2 6634 9.444 7.110 11.530 0.5124 0.6698 -0.0926 65524TIP3 H1 6635 9.395 7.032 11.554 -0.7990 1.8489 1.2426 65524TIP3 H2 6636 9.480 7.090 11.443 -0.6109 -1.0142 -0.2153 65525TIP3 OH2 6637 3.366 4.495 10.669 -0.2199 -0.0633 0.1243 65525TIP3 H1 6638 3.411 4.472 10.751 1.7906 1.6327 -0.4202 65525TIP3 H2 6639 3.433 4.489 10.602 -0.8500 2.1392 -0.8104 65526TIP3 OH2 6640 0.481 5.991 8.669 0.0668 0.0620 0.0416 65526TIP3 H1 6641 0.397 6.016 8.631 0.5189 0.8299 -0.4909 65526TIP3 H2 6642 0.464 5.982 8.762 -0.4711 0.8335 0.0242 65527TIP3 OH2 6643 6.974 5.116 12.083 0.0698 0.4541 0.0976 65527TIP3 H1 6644 6.906 5.166 12.037 1.4251 2.1680 -0.1339 65527TIP3 H2 6645 6.949 5.120 12.175 -1.3668 -0.9338 -0.1979 65528TIP3 OH2 6646 5.531 6.657 14.902 0.0005 0.1398 0.0360 65528TIP3 H1 6647 5.512 6.575 14.947 -1.1096 -0.2306 -1.0484 65528TIP3 H2 6648 5.517 6.637 14.809 -0.1889 1.5333 -0.2573 65529TIP3 OH2 6649 2.262 9.402 9.066 -0.2156 0.5210 0.6605 65529TIP3 H1 6650 2.215 9.322 9.042 0.4657 -0.1093 1.3769 65529TIP3 H2 6651 2.329 9.411 8.999 0.1888 0.0637 0.9968 65530TIP3 OH2 6652 9.986 9.626 8.420 0.5556 0.0092 -0.3689 65530TIP3 H1 6653 10.013 9.656 8.334 -0.6900 1.3643 -0.3165 65530TIP3 H2 6654 10.023 9.690 8.481 0.1900 -0.1160 -0.0114 65531TIP3 OH2 6655 4.444 8.730 13.146 0.0614 0.1584 0.1245 65531TIP3 H1 6656 4.536 8.724 13.173 0.5077 -0.5392 -1.4303 65531TIP3 H2 6657 4.416 8.817 13.174 1.3495 0.5744 0.1585 65532TIP3 OH2 6658 11.533 6.678 9.762 -0.2298 0.6400 0.4873 65532TIP3 H1 6659 11.440 6.699 9.774 -0.1412 1.2558 0.0808 65532TIP3 H2 6660 11.540 6.586 9.790 -1.6061 -0.5005 -2.4943 65533TIP3 OH2 6661 9.037 9.424 9.816 0.0199 -0.2980 -0.1784 65533TIP3 H1 6662 8.982 9.367 9.762 1.1673 -0.7217 -0.9256 65533TIP3 H2 6663 8.989 9.432 9.898 -1.5460 -0.0106 -1.0749 65534TIP3 OH2 6664 1.021 3.552 13.213 -0.3574 -0.0341 0.3582 65534TIP3 H1 6665 1.026 3.462 13.179 0.3938 -0.3618 1.2985 65534TIP3 H2 6666 0.928 3.565 13.230 -0.6064 -0.2717 -0.6969 65535TIP3 OH2 6667 7.837 1.374 9.991 -0.3254 -0.2735 0.0905 65535TIP3 H1 6668 7.810 1.291 9.951 -1.3638 0.1576 -0.1436 65535TIP3 H2 6669 7.898 1.413 9.928 0.9493 -1.2928 0.6489 65536TIP3 OH2 6670 10.927 6.197 9.582 0.2629 0.5809 0.9924 65536TIP3 H1 6671 10.872 6.276 9.578 0.6379 1.0974 3.7499 65536TIP3 H2 6672 11.013 6.227 9.554 0.0946 0.8317 0.7395 65537TIP3 OH2 6673 9.010 10.351 8.713 -0.7502 0.4219 0.2374 65537TIP3 H1 6674 9.082 10.377 8.655 -0.4552 -1.4113 -0.2967 65537TIP3 H2 6675 8.970 10.433 8.740 0.4874 1.4206 -0.8180 65538TIP3 OH2 6676 8.887 9.128 14.914 -0.5541 -0.1969 -0.4362 65538TIP3 H1 6677 8.922 9.068 14.849 -2.1197 -1.0692 -0.5245 65538TIP3 H2 6678 8.935 9.210 14.900 1.5376 -1.3505 -0.3853 65539TIP3 OH2 6679 5.663 9.197 14.262 -0.1473 -0.0693 0.1700 65539TIP3 H1 6680 5.686 9.208 14.170 -0.1265 0.5537 0.2465 65539TIP3 H2 6681 5.664 9.102 14.275 0.5298 -0.1382 -0.2946 65540TIP3 OH2 6682 3.370 11.494 13.326 -0.2549 -0.0916 0.1754 65540TIP3 H1 6683 3.406 11.512 13.239 1.1021 0.1798 0.7559 65540TIP3 H2 6684 3.277 11.479 13.311 -0.2376 0.9360 -1.1991 65541TIP3 OH2 6685 5.104 11.279 9.781 -0.0203 -0.4903 0.2668 65541TIP3 H1 6686 5.095 11.203 9.838 -0.8269 0.6893 1.7862 65541TIP3 H2 6687 5.182 11.324 9.814 -0.0187 -0.2276 -0.0867 65542TIP3 OH2 6688 2.058 10.348 13.400 0.0284 -0.3397 -0.7428 65542TIP3 H1 6689 2.102 10.334 13.316 -1.8666 0.0017 -1.8558 65542TIP3 H2 6690 2.059 10.262 13.442 0.5380 -0.6404 -1.3384 65543TIP3 OH2 6691 1.542 7.913 13.828 0.0265 0.0845 0.1524 65543TIP3 H1 6692 1.511 7.994 13.787 0.2778 -0.2983 -0.8280 65543TIP3 H2 6693 1.624 7.893 13.783 -0.1363 -0.8204 0.2350 65544TIP3 OH2 6694 2.700 9.452 13.070 0.2697 -0.3809 -0.4608 65544TIP3 H1 6695 2.643 9.527 13.088 0.1618 -0.6515 0.3236 65544TIP3 H2 6696 2.777 9.467 13.124 0.7041 -0.3144 -1.0818 65545TIP3 OH2 6697 7.273 1.375 9.634 -0.2113 -0.1739 -0.2581 65545TIP3 H1 6698 7.260 1.470 9.621 -0.4283 -0.2111 -0.3269 65545TIP3 H2 6699 7.219 1.355 9.710 1.2622 0.0935 0.9029 65546TIP3 OH2 6700 2.650 7.424 12.909 0.1316 -0.8047 -0.1207 65546TIP3 H1 6701 2.617 7.510 12.885 2.2006 0.8084 2.2928 65546TIP3 H2 6702 2.573 7.367 12.907 -1.2324 0.9882 -2.0848 65547TIP3 OH2 6703 5.600 5.927 13.561 -0.5531 0.2543 -0.6116 65547TIP3 H1 6704 5.552 5.870 13.621 -1.8315 -0.1421 -1.9609 65547TIP3 H2 6705 5.608 6.010 13.608 0.3435 -0.6570 0.9247 65548TIP3 OH2 6706 2.447 1.206 9.858 0.5578 -0.2705 -0.4297 65548TIP3 H1 6707 2.491 1.182 9.940 0.3467 0.7618 -0.0022 65548TIP3 H2 6708 2.487 1.288 9.832 0.8662 -0.7629 -1.5716 65549TIP3 OH2 6709 7.976 1.258 9.560 0.0540 0.0155 0.4203 65549TIP3 H1 6710 8.052 1.273 9.504 0.3969 -0.8208 0.6393 65549TIP3 H2 6711 7.930 1.185 9.518 -1.2791 1.2621 -0.3501 65550TIP3 OH2 6712 4.968 4.068 7.858 0.5319 -0.3518 0.0560 65550TIP3 H1 6713 5.003 4.001 7.917 -0.7774 -1.1501 -0.0267 65550TIP3 H2 6714 4.963 4.024 7.773 -0.6366 -0.2788 0.0663 65551TIP3 OH2 6715 8.562 6.728 9.356 0.5076 0.1485 -0.7535 65551TIP3 H1 6716 8.638 6.786 9.348 -0.3428 1.1767 -1.7335 65551TIP3 H2 6717 8.488 6.781 9.323 -0.4700 -1.1333 -0.6835 65552TIP3 OH2 6718 1.590 5.405 10.592 -0.8948 0.3099 -0.3731 65552TIP3 H1 6719 1.629 5.491 10.611 -0.8725 0.3262 -0.4909 65552TIP3 H2 6720 1.650 5.342 10.632 -1.5444 0.3991 0.7811 65553TIP3 OH2 6721 7.375 8.421 11.817 -0.0440 0.0928 0.8528 65553TIP3 H1 6722 7.411 8.419 11.728 -1.7696 -1.7796 0.1031 65553TIP3 H2 6723 7.399 8.507 11.851 0.4534 0.9728 -1.5281 65554TIP3 OH2 6724 5.884 10.336 14.482 -0.8777 0.0108 -0.1860 65554TIP3 H1 6725 5.828 10.400 14.439 -1.6595 0.5395 1.5245 65554TIP3 H2 6726 5.861 10.343 14.575 -0.5260 -2.3090 0.1265 65555TIP3 OH2 6727 7.888 6.242 13.720 0.3574 0.1071 -0.0912 65555TIP3 H1 6728 7.859 6.203 13.802 -0.8687 1.8720 0.3745 65555TIP3 H2 6729 7.945 6.314 13.746 -0.1576 0.7771 -0.7795 65556TIP3 OH2 6730 6.351 8.985 13.963 -0.2563 0.3736 0.1003 65556TIP3 H1 6731 6.255 8.983 13.965 -0.2826 -0.8390 -0.9626 65556TIP3 H2 6732 6.376 8.994 14.055 -1.3802 1.0357 0.3723 65557TIP3 OH2 6733 4.286 10.229 11.118 -0.0972 0.2668 -0.0939 65557TIP3 H1 6734 4.321 10.302 11.067 -0.3976 -0.4616 -1.3719 65557TIP3 H2 6735 4.283 10.155 11.057 -0.2046 -0.7164 1.0544 65558TIP3 OH2 6736 4.208 9.090 8.414 0.0488 0.0344 0.3013 65558TIP3 H1 6737 4.215 9.185 8.414 1.1393 -0.0334 0.3721 65558TIP3 H2 6738 4.197 9.066 8.506 -2.1991 0.1885 0.1318 65559TIP3 OH2 6739 6.543 1.367 9.958 1.2717 0.0197 0.1286 65559TIP3 H1 6740 6.496 1.284 9.955 -2.5557 1.9419 -3.0125 65559TIP3 H2 6741 6.520 1.405 10.043 -0.2322 -0.5540 0.0162 65560TIP3 OH2 6742 5.036 0.678 13.233 -0.2362 -0.1504 -0.6892 65560TIP3 H1 6743 4.975 0.729 13.180 0.8767 1.2860 -0.6604 65560TIP3 H2 6744 4.981 0.627 13.292 -1.4104 1.5104 -0.2989 65561TIP3 OH2 6745 3.956 2.226 14.250 -0.1954 -0.0993 0.0702 65561TIP3 H1 6746 3.972 2.317 14.277 1.2566 -0.5260 0.7655 65561TIP3 H2 6747 3.863 2.223 14.229 -0.1632 1.6856 -0.5158 65562TIP3 OH2 6748 7.302 6.675 13.809 0.3769 0.5487 0.2531 65562TIP3 H1 6749 7.316 6.768 13.831 1.2957 0.3077 0.7378 65562TIP3 H2 6750 7.365 6.628 13.864 -0.4155 -0.4044 0.3594 65563TIP3 OH2 6751 7.551 1.295 11.018 -0.2218 -0.2401 -0.3581 65563TIP3 H1 6752 7.527 1.375 11.066 1.1073 -0.0059 -0.0413 65563TIP3 H2 6753 7.646 1.289 11.028 -0.0367 -0.7618 -2.0962 65564TIP3 OH2 6754 7.022 8.721 13.114 -0.2422 0.2618 0.8484 65564TIP3 H1 6755 6.940 8.687 13.080 0.5287 -1.7698 0.8639 65564TIP3 H2 6756 7.046 8.660 13.183 0.3907 1.8545 2.0982 65565TIP3 OH2 6757 0.991 10.599 13.579 -0.5269 -0.7693 -0.0345 65565TIP3 H1 6758 1.053 10.623 13.511 1.1245 1.1016 1.9976 65565TIP3 H2 6759 1.015 10.509 13.603 0.7448 -0.4409 -0.0068 65566TIP3 OH2 6760 4.226 6.984 14.341 -0.4650 -0.2969 0.6456 65566TIP3 H1 6761 4.253 6.892 14.332 0.3565 -0.1280 1.2090 65566TIP3 H2 6762 4.271 7.029 14.270 1.8132 0.1783 2.2533 65567TIP3 OH2 6763 7.308 8.462 10.507 0.0139 0.1339 0.4449 65567TIP3 H1 6764 7.217 8.488 10.491 0.4311 1.9764 0.9122 65567TIP3 H2 6765 7.310 8.369 10.483 -2.0995 -0.0867 0.8738 65568TIP3 OH2 6766 4.639 1.591 14.969 0.2465 -0.2003 0.3286 65568TIP3 H1 6767 4.731 1.593 14.993 0.6241 -0.0912 -1.0557 65568TIP3 H2 6768 4.614 1.683 14.959 0.3739 -0.2550 -0.6264 65569TIP3 OH2 6769 11.592 2.080 14.017 -1.0195 0.6244 0.8579 65569TIP3 H1 6770 11.540 2.132 13.956 -1.1188 -1.0828 -0.5678 65569TIP3 H2 6771 11.600 2.136 14.095 -2.5211 2.0786 0.0294 65570TIP3 OH2 6772 4.563 6.934 10.499 -0.6851 -0.1052 0.2726 65570TIP3 H1 6773 4.606 6.995 10.559 -2.1324 -0.1149 1.3951 65570TIP3 H2 6774 4.634 6.893 10.451 0.3510 2.6304 -0.7423 65571TIP3 OH2 6775 2.446 5.791 13.289 0.0455 -0.0303 -0.2618 65571TIP3 H1 6776 2.530 5.747 13.277 -0.4320 -1.0408 0.0399 65571TIP3 H2 6777 2.426 5.780 13.382 -0.9201 -0.7060 -0.5417 65572TIP3 OH2 6778 7.226 10.694 14.999 0.1078 0.1526 -0.2107 65572TIP3 H1 6779 7.211 10.659 15.087 -2.0089 -0.2917 -0.6779 65572TIP3 H2 6780 7.247 10.786 15.013 -1.4154 0.3898 0.7434 65573TIP3 OH2 6781 0.125 0.813 10.815 0.1579 0.3646 0.1024 65573TIP3 H1 6782 0.066 0.831 10.889 1.1948 2.3750 0.5315 65573TIP3 H2 6783 0.154 0.723 10.829 -2.4263 -0.5668 0.0974 65574TIP3 OH2 6784 7.560 10.425 13.915 -0.2946 -0.1372 -0.3989 65574TIP3 H1 6785 7.512 10.345 13.892 -0.5614 0.3019 -1.4388 65574TIP3 H2 6786 7.649 10.409 13.885 -0.0557 -0.4909 0.4648 65575TIP3 OH2 6787 7.003 9.703 12.855 -0.0247 0.1381 -0.8015 65575TIP3 H1 6788 7.067 9.658 12.911 0.1427 -0.0135 -1.1121 65575TIP3 H2 6789 7.034 9.793 12.852 -0.1815 0.2074 -0.4384 65576TIP3 OH2 6790 10.755 9.420 13.504 -0.5561 0.4186 0.2891 65576TIP3 H1 6791 10.805 9.384 13.431 1.3349 -0.0982 1.7426 65576TIP3 H2 6792 10.749 9.348 13.567 -1.2131 1.1500 1.1050 65577TIP3 OH2 6793 4.271 3.529 8.202 -0.3544 0.0830 -0.2666 65577TIP3 H1 6794 4.269 3.451 8.258 -0.4729 0.2847 0.0124 65577TIP3 H2 6795 4.311 3.499 8.120 2.5995 0.4167 0.9192 65578TIP3 OH2 6796 10.392 5.426 8.532 0.0010 0.5941 -0.5454 65578TIP3 H1 6797 10.347 5.465 8.456 0.0672 -0.8907 -1.3986 65578TIP3 H2 6798 10.365 5.480 8.606 -0.1313 2.0513 -1.6068 65579TIP3 OH2 6799 2.205 4.353 8.546 0.4287 0.3461 -0.3932 65579TIP3 H1 6800 2.137 4.321 8.488 -0.5027 0.9262 0.3524 65579TIP3 H2 6801 2.161 4.366 8.630 1.6382 -0.0290 0.3262 65580TIP3 OH2 6802 0.101 9.518 8.700 -0.0341 0.1982 0.1560 65580TIP3 H1 6803 0.113 9.429 8.667 -1.1125 0.0521 0.1052 65580TIP3 H2 6804 0.006 9.528 8.707 -0.0101 1.8235 -1.1622 65581TIP3 OH2 6805 7.489 0.442 10.995 -0.2505 -0.8935 0.3381 65581TIP3 H1 6806 7.427 0.414 10.927 0.5123 0.3860 -0.9291 65581TIP3 H2 6807 7.446 0.418 11.077 -2.5803 0.1812 -0.4752 65582TIP3 OH2 6808 5.226 5.983 11.416 0.6282 0.2220 0.6001 65582TIP3 H1 6809 5.226 6.030 11.500 -0.9052 0.4414 0.4947 65582TIP3 H2 6810 5.153 5.922 11.423 -0.6861 1.4879 -1.2253 65583TIP3 OH2 6811 8.298 2.341 10.739 0.0292 0.1231 0.4243 65583TIP3 H1 6812 8.356 2.286 10.686 -1.4581 -1.2262 0.0941 65583TIP3 H2 6813 8.225 2.283 10.761 -1.5026 1.9129 0.2953 65584TIP3 OH2 6814 7.400 10.645 10.421 0.2279 0.3113 -0.1110 65584TIP3 H1 6815 7.392 10.609 10.510 2.0888 0.2556 0.0922 65584TIP3 H2 6816 7.490 10.679 10.418 0.4285 -0.3021 -2.2101 65585TIP3 OH2 6817 3.550 4.090 13.593 -0.3399 0.0973 0.0864 65585TIP3 H1 6818 3.615 4.022 13.612 0.9726 0.5530 -2.3292 65585TIP3 H2 6819 3.588 4.170 13.629 -1.6612 -0.2640 2.4967 65586TIP3 OH2 6820 7.596 1.117 13.341 -0.0474 1.0733 -0.1552 65586TIP3 H1 6821 7.691 1.104 13.336 0.1514 2.7327 -1.7594 65586TIP3 H2 6822 7.563 1.074 13.262 -0.5114 1.4048 -0.1435 65587TIP3 OH2 6823 5.943 10.733 7.642 -0.1718 0.7253 -0.1255 65587TIP3 H1 6824 5.927 10.774 7.727 -0.2936 1.5780 -0.5520 65587TIP3 H2 6825 5.991 10.800 7.592 0.1035 0.1454 -0.6501 65588TIP3 OH2 6826 5.643 6.660 10.781 0.1899 -0.4259 -0.3479 65588TIP3 H1 6827 5.637 6.565 10.789 -1.2973 -0.4599 -1.4800 65588TIP3 H2 6828 5.692 6.687 10.858 1.0272 -2.1378 -0.2208 65589TIP3 OH2 6829 10.505 1.743 10.944 0.1610 -0.1848 -0.4176 65589TIP3 H1 6830 10.547 1.829 10.935 -0.2740 -0.0549 -1.2968 65589TIP3 H2 6831 10.433 1.758 11.006 -0.5828 0.3448 -1.3907 65590TIP3 OH2 6832 6.998 10.547 10.023 -0.1598 -0.0044 -0.1323 65590TIP3 H1 6833 7.076 10.579 9.977 0.6903 -1.1367 0.4756 65590TIP3 H2 6834 6.952 10.627 10.050 0.3629 0.6787 -1.1960 65591TIP3 OH2 6835 2.797 0.287 11.493 0.2009 0.2017 0.1243 65591TIP3 H1 6836 2.790 0.324 11.405 -1.3352 -1.9064 -0.7076 65591TIP3 H2 6837 2.712 0.307 11.534 -0.4482 -1.7676 -0.1487 65592TIP3 OH2 6838 6.732 2.933 11.712 -0.1291 -0.3295 -0.1769 65592TIP3 H1 6839 6.777 3.012 11.684 -0.4514 -0.2190 -0.3881 65592TIP3 H2 6840 6.667 2.917 11.644 -0.3961 -0.4992 0.1156 65593TIP3 OH2 6841 8.650 0.175 13.490 0.1012 -0.0383 -0.3344 65593TIP3 H1 6842 8.573 0.232 13.484 -0.4530 -0.6754 0.4828 65593TIP3 H2 6843 8.617 0.093 13.525 0.8666 -0.9439 -1.6282 65594TIP3 OH2 6844 5.530 5.868 12.878 0.3371 0.0751 0.1621 65594TIP3 H1 6845 5.488 5.869 12.964 -1.9153 -2.0496 -0.7943 65594TIP3 H2 6846 5.557 5.777 12.865 0.2215 0.2543 -1.5573 65595TIP3 OH2 6847 10.858 0.577 8.744 -0.0159 -0.1744 0.3397 65595TIP3 H1 6848 10.796 0.505 8.750 0.4496 -0.5879 0.2951 65595TIP3 H2 6849 10.864 0.611 8.834 -1.6525 1.0421 0.0237 65596TIP3 OH2 6850 10.983 3.737 8.150 -0.2259 -0.7554 0.6867 65596TIP3 H1 6851 10.957 3.790 8.074 -0.9344 -1.5576 0.3514 65596TIP3 H2 6852 11.064 3.694 8.122 -0.6445 -1.2865 0.2468 65597TIP3 OH2 6853 3.985 0.504 10.598 0.2895 0.2829 -0.6568 65597TIP3 H1 6854 3.913 0.443 10.618 0.9906 -0.1767 0.6111 65597TIP3 H2 6855 3.957 0.586 10.637 0.1373 0.2912 -0.7828 65598TIP3 OH2 6856 0.249 9.074 12.076 -0.9191 0.3023 -0.6258 65598TIP3 H1 6857 0.317 9.097 12.139 -0.7734 -0.5793 -0.4478 65598TIP3 H2 6858 0.237 8.980 12.087 -1.9412 0.3891 -0.8813 65599TIP3 OH2 6859 3.221 7.147 12.404 0.1785 -1.0229 0.2640 65599TIP3 H1 6860 3.267 7.131 12.487 0.8014 -2.0158 -0.2510 65599TIP3 H2 6861 3.291 7.157 12.340 -0.2113 1.8652 0.1556 65600TIP3 OH2 6862 10.175 0.084 13.827 0.2381 -0.5493 -0.5681 65600TIP3 H1 6863 10.206 0.160 13.776 1.5505 -1.0037 -0.4785 65600TIP3 H2 6864 10.241 0.072 13.894 -0.4304 -1.2401 -0.0214 65601TIP3 OH2 6865 1.104 1.622 13.349 -0.6802 0.3989 0.1102 65601TIP3 H1 6866 1.022 1.573 13.360 -0.0147 -0.8515 -0.3232 65601TIP3 H2 6867 1.154 1.603 13.428 -0.1974 -0.0683 -0.2997 65602TIP3 OH2 6868 10.645 11.047 12.771 -0.1000 -0.9924 0.2663 65602TIP3 H1 6869 10.674 11.130 12.808 0.1122 -0.9764 0.0613 65602TIP3 H2 6870 10.726 11.000 12.750 -0.2144 -1.4332 0.7884 65603TIP3 OH2 6871 11.074 6.474 14.196 -0.6211 -0.5257 0.1325 65603TIP3 H1 6872 11.169 6.483 14.189 -0.6878 -1.0949 -3.1319 65603TIP3 H2 6873 11.057 6.382 14.176 -1.9756 0.2977 -3.1302 65604TIP3 OH2 6874 6.271 6.851 15.604 0.4802 0.3263 0.9182 65604TIP3 H1 6875 6.360 6.884 15.619 0.9314 -0.4510 0.0570 65604TIP3 H2 6876 6.238 6.831 15.691 0.7672 1.5653 1.3308 65605TIP3 OH2 6877 8.820 6.331 11.374 0.1214 -0.4386 0.2427 65605TIP3 H1 6878 8.909 6.297 11.375 0.6526 0.8698 0.4814 65605TIP3 H2 6879 8.804 6.357 11.465 -0.1121 0.2606 0.0080 65606TIP3 OH2 6880 10.533 0.285 11.082 -0.7656 0.2583 -0.0713 65606TIP3 H1 6881 10.579 0.281 10.998 -0.0096 -0.7573 0.3769 65606TIP3 H2 6882 10.558 0.370 11.118 0.6995 -0.2086 0.1027 65607TIP3 OH2 6883 5.882 9.909 13.406 0.4488 0.1552 0.1640 65607TIP3 H1 6884 5.821 9.862 13.463 -0.9432 1.7459 0.0428 65607TIP3 H2 6885 5.924 9.839 13.355 0.7699 -1.1939 2.1495 65608TIP3 OH2 6886 2.391 5.731 10.198 -0.5100 0.1984 -0.2752 65608TIP3 H1 6887 2.392 5.725 10.293 -2.5776 -1.5708 -0.2732 65608TIP3 H2 6888 2.299 5.750 10.176 -0.1740 0.1044 -1.9250 65609TIP3 OH2 6889 8.578 0.828 12.549 0.2151 0.2546 0.3442 65609TIP3 H1 6890 8.629 0.881 12.489 -1.1700 2.0534 0.6971 65609TIP3 H2 6891 8.539 0.760 12.495 1.1604 0.2086 -0.2961 65610TIP3 OH2 6892 6.821 1.904 12.707 0.2779 0.3076 -0.5092 65610TIP3 H1 6893 6.797 1.928 12.617 4.1170 -0.0810 -1.7865 65610TIP3 H2 6894 6.871 1.978 12.739 0.5903 -0.3616 0.5965 65611TIP3 OH2 6895 9.516 7.146 10.297 0.3904 0.2576 -0.2472 65611TIP3 H1 6896 9.492 7.158 10.389 0.0201 0.6694 -0.3982 65611TIP3 H2 6897 9.489 7.227 10.254 0.9306 0.2270 -0.6469 65612TIP3 OH2 6898 6.300 2.590 11.137 0.3991 -0.5332 -0.6326 65612TIP3 H1 6899 6.245 2.603 11.059 0.5724 1.1007 -0.5315 65612TIP3 H2 6900 6.264 2.652 11.201 1.4882 -0.4457 -0.0931 65613TIP3 OH2 6901 9.824 0.496 9.614 -0.2218 -0.1727 -0.1073 65613TIP3 H1 6902 9.798 0.579 9.574 0.6666 -0.0964 -0.5510 65613TIP3 H2 6903 9.742 0.449 9.626 -0.7726 0.8795 0.4146 65614TIP3 OH2 6904 2.231 7.762 8.017 0.4396 0.1986 -0.4254 65614TIP3 H1 6905 2.149 7.717 7.995 1.5994 -2.0358 -0.4814 65614TIP3 H2 6906 2.273 7.780 7.933 0.8707 -0.4119 -0.3473 65615TIP3 OH2 6907 10.092 8.413 13.311 -0.5501 -0.4945 -0.2300 65615TIP3 H1 6908 10.103 8.406 13.216 0.2864 2.0333 -0.3966 65615TIP3 H2 6909 10.166 8.365 13.347 0.2219 0.1352 -0.9355 65616TIP3 OH2 6910 6.456 10.341 12.856 0.4170 0.2787 -0.0888 65616TIP3 H1 6911 6.428 10.297 12.776 -1.0927 0.6595 0.2036 65616TIP3 H2 6912 6.549 10.360 12.841 0.8723 -2.0163 -0.6445 65617TIP3 OH2 6913 5.182 11.064 13.507 0.6467 0.2617 0.2995 65617TIP3 H1 6914 5.147 10.997 13.566 0.8603 0.1032 0.2446 65617TIP3 H2 6915 5.126 11.060 13.430 0.2345 0.6114 0.5680 65618TIP3 OH2 6916 10.973 1.005 11.145 0.0538 -0.3266 -0.3456 65618TIP3 H1 6917 10.927 0.958 11.076 -1.0619 1.3347 -0.7706 65618TIP3 H2 6918 10.956 0.953 11.224 1.1878 -2.1318 -1.2065 65619TIP3 OH2 6919 1.967 6.242 7.554 0.7543 0.6222 -0.0257 65619TIP3 H1 6920 1.907 6.212 7.622 1.7989 1.9246 1.5469 65619TIP3 H2 6921 2.039 6.179 7.556 -1.0456 -1.8121 -2.9176 65620TIP3 OH2 6922 8.868 3.139 11.382 -0.0531 0.4998 -0.4732 65620TIP3 H1 6923 8.809 3.071 11.349 1.0930 -0.5877 -0.3530 65620TIP3 H2 6924 8.880 3.199 11.309 -0.1795 -0.0606 -0.9585 65621TIP3 OH2 6925 7.048 10.127 8.135 0.2779 0.4964 0.1038 65621TIP3 H1 6926 7.072 10.211 8.175 1.5763 0.5251 -0.6782 65621TIP3 H2 6927 7.006 10.150 8.052 -2.3638 0.4328 1.3245 65622TIP3 OH2 6928 8.203 3.402 7.410 0.0361 0.2388 0.8042 65622TIP3 H1 6929 8.245 3.379 7.327 -0.8666 -0.9344 0.6400 65622TIP3 H2 6930 8.112 3.373 7.399 -0.5682 1.7480 1.5296 65623TIP3 OH2 6931 5.496 4.851 11.581 -0.2618 -0.4578 0.6608 65623TIP3 H1 6932 5.504 4.819 11.491 -0.3149 -0.7972 0.7778 65623TIP3 H2 6933 5.581 4.832 11.621 0.5727 1.6741 0.0523 65624TIP3 OH2 6934 4.247 4.798 9.086 0.3141 -0.3344 0.0293 65624TIP3 H1 6935 4.283 4.721 9.043 0.6252 1.3130 -2.9615 65624TIP3 H2 6936 4.178 4.828 9.026 0.4661 1.8874 0.8688 65625TIP3 OH2 6937 5.682 0.280 10.794 -0.0263 0.5518 0.1055 65625TIP3 H1 6938 5.635 0.226 10.858 0.2491 0.3089 0.1060 65625TIP3 H2 6939 5.732 0.342 10.847 1.6009 -0.7780 0.2327 65626TIP3 OH2 6940 6.802 5.912 14.324 -0.2599 -0.0180 -0.4026 65626TIP3 H1 6941 6.855 5.876 14.394 0.4372 2.0482 0.2071 65626TIP3 H2 6942 6.848 5.888 14.244 -0.6388 -1.7144 -0.1507 65627TIP3 OH2 6943 10.859 5.297 9.322 0.5448 0.1540 0.3641 65627TIP3 H1 6944 10.831 5.291 9.414 -0.1899 -0.3296 0.1184 65627TIP3 H2 6945 10.829 5.215 9.283 1.5096 0.0244 -0.1421 65628TIP3 OH2 6946 10.110 10.851 8.530 0.4019 -0.1589 -0.1649 65628TIP3 H1 6947 10.195 10.858 8.573 -0.9726 1.3504 2.5346 65628TIP3 H2 6948 10.110 10.922 8.466 1.6048 -0.9645 -1.0987 65629TIP3 OH2 6949 9.739 11.347 12.101 -0.4985 -0.3417 0.4711 65629TIP3 H1 6950 9.805 11.410 12.073 -1.2561 0.3328 0.1782 65629TIP3 H2 6951 9.677 11.398 12.153 -0.3881 -1.1205 1.4055 65630TIP3 OH2 6952 7.300 10.644 13.595 0.8210 0.2419 -0.6859 65630TIP3 H1 6953 7.259 10.637 13.681 -1.3687 1.0569 -1.5973 65630TIP3 H2 6954 7.236 10.607 13.535 2.2196 -0.1303 -2.0190 65631TIP3 OH2 6955 10.110 2.104 10.513 0.4157 -0.1317 0.3340 65631TIP3 H1 6956 10.128 2.143 10.428 -0.6877 -1.4979 -0.5754 65631TIP3 H2 6957 10.196 2.084 10.550 0.9049 0.6243 -0.3785 65632TIP3 OH2 6958 5.578 11.494 12.953 0.1797 -0.0377 0.4076 65632TIP3 H1 6959 5.669 11.473 12.933 0.0425 1.5815 -2.4956 65632TIP3 H2 6960 5.580 11.524 13.044 2.3584 -0.8453 0.6993 65633TIP3 OH2 6961 4.026 9.004 10.923 0.1412 0.0470 0.3502 65633TIP3 H1 6962 3.933 9.005 10.898 -0.6982 0.1827 3.0348 65633TIP3 H2 6963 4.049 8.912 10.927 -0.3835 -0.0611 1.1685 65634TIP3 OH2 6964 9.365 4.179 12.509 0.3942 0.3238 -0.4055 65634TIP3 H1 6965 9.360 4.092 12.470 2.8732 0.0826 -0.3122 65634TIP3 H2 6966 9.287 4.224 12.476 -0.1198 -1.4033 -1.7155 65635TIP3 OH2 6967 6.715 10.522 9.153 -0.0845 -0.3353 -0.0814 65635TIP3 H1 6968 6.677 10.609 9.158 -1.3842 -0.8677 -0.3797 65635TIP3 H2 6969 6.772 10.517 9.230 -0.5873 0.4976 0.3673 65636TIP3 OH2 6970 9.386 1.185 10.340 -0.2204 0.3559 0.4931 65636TIP3 H1 6971 9.396 1.168 10.434 2.8047 -1.2039 0.0019 65636TIP3 H2 6972 9.361 1.101 10.303 -1.2533 0.9269 -0.1578 65637TIP3 OH2 6973 3.983 5.625 9.912 -0.3605 -0.0946 0.3305 65637TIP3 H1 6974 3.937 5.676 9.979 0.4946 1.0361 0.0709 65637TIP3 H2 6975 3.914 5.574 9.870 -1.6648 2.5993 -1.0059 65638TIP3 OH2 6976 11.078 0.570 12.350 0.5790 0.1658 -0.5341 65638TIP3 H1 6977 11.043 0.524 12.273 0.5308 0.1378 -0.4951 65638TIP3 H2 6978 11.013 0.638 12.368 1.3461 1.1742 -1.4518 65639TIP3 OH2 6979 9.675 9.283 14.306 0.0259 -0.2083 0.1843 65639TIP3 H1 6980 9.748 9.224 14.324 1.3020 1.5309 0.9971 65639TIP3 H2 6981 9.704 9.335 14.232 0.7414 2.1367 1.9798 65640TIP3 OH2 6982 8.113 4.059 14.696 0.0764 0.5229 -0.3596 65640TIP3 H1 6983 8.171 3.992 14.732 -0.2478 0.6903 0.5099 65640TIP3 H2 6984 8.171 4.127 14.663 0.4153 1.3833 1.8159 65641TIP3 OH2 6985 7.242 9.227 10.119 -0.4557 -0.0648 -0.1301 65641TIP3 H1 6986 7.278 9.155 10.171 -0.7450 -0.9949 -1.1781 65641TIP3 H2 6987 7.257 9.201 10.028 -0.4896 1.2487 -0.5375 65642TIP3 OH2 6988 9.942 7.031 12.636 0.1241 0.2177 0.2812 65642TIP3 H1 6989 9.898 7.028 12.552 -0.9665 1.3467 0.7951 65642TIP3 H2 6990 9.886 7.085 12.692 1.8578 1.2093 1.1327 65643TIP3 OH2 6991 8.980 0.759 13.080 0.0419 0.1979 -0.4915 65643TIP3 H1 6992 9.031 0.682 13.055 0.8280 0.7106 -0.5344 65643TIP3 H2 6993 8.926 0.730 13.152 0.0652 -0.4886 -0.7423 65644TIP3 OH2 6994 0.624 3.653 10.761 -0.2934 -0.5391 0.1038 65644TIP3 H1 6995 0.538 3.640 10.720 -0.2527 -1.2407 0.2253 65644TIP3 H2 6996 0.687 3.626 10.694 -0.1980 -0.8127 0.3017 65645TIP3 OH2 6997 8.651 9.646 14.616 -0.2648 0.2167 0.2865 65645TIP3 H1 6998 8.629 9.643 14.709 -0.1846 1.3251 0.3581 65645TIP3 H2 6999 8.746 9.638 14.614 0.3189 4.6283 0.6995 65646TIP3 OH2 7000 5.063 2.661 12.593 -1.0298 -0.2473 0.8471 65646TIP3 H1 7001 5.085 2.720 12.665 2.0453 2.3447 -1.8928 65646TIP3 H2 7002 5.136 2.599 12.588 -0.1754 0.8097 -1.0480 65647TIP3 OH2 7003 9.783 10.553 8.835 -0.0068 0.5308 0.2641 65647TIP3 H1 7004 9.701 10.582 8.795 -0.2606 -1.5430 -0.8752 65647TIP3 H2 7005 9.851 10.585 8.776 0.0684 2.4183 1.3108 65648TIP3 OH2 7006 6.390 2.925 14.352 0.3016 0.6797 -0.0332 65648TIP3 H1 7007 6.344 2.982 14.291 1.5540 2.0818 0.2890 65648TIP3 H2 7008 6.371 2.962 14.439 -0.9383 -0.9108 0.4227 65649TIP3 OH2 7009 11.456 1.798 11.379 0.3511 -0.0422 0.6160 65649TIP3 H1 7010 11.373 1.751 11.385 1.0292 -1.2517 0.9582 65649TIP3 H2 7011 11.476 1.823 11.469 0.3256 0.3277 0.5224 65650TIP3 OH2 7012 2.387 2.704 12.884 0.3307 -0.0451 -0.3952 65650TIP3 H1 7013 2.404 2.610 12.882 -0.1694 -0.1481 -0.1116 65650TIP3 H2 7014 2.364 2.721 12.976 1.0075 0.4598 -0.3163 65651TIP3 OH2 7015 6.684 11.423 10.083 -0.4346 -0.1663 -0.3813 65651TIP3 H1 7016 6.685 11.356 10.152 1.1729 2.0187 1.8853 65651TIP3 H2 7017 6.600 11.467 10.093 0.1337 0.7070 0.8774 65652TIP3 OH2 7018 2.616 9.016 9.081 -0.3637 0.6029 -0.0423 65652TIP3 H1 7019 2.711 9.011 9.092 -0.4061 0.4957 0.2974 65652TIP3 H2 7020 2.599 8.974 8.996 -0.1505 0.2090 0.1069 65653TIP3 OH2 7021 10.830 2.904 12.535 0.1434 0.3849 -0.4941 65653TIP3 H1 7022 10.828 3.000 12.530 0.7324 0.3961 -0.5909 65653TIP3 H2 7023 10.738 2.879 12.540 -0.1396 0.8747 -2.2995 65654TIP3 OH2 7024 5.029 2.274 13.309 0.0869 -0.0471 0.6408 65654TIP3 H1 7025 5.118 2.257 13.278 -0.0293 -0.1732 0.3694 65654TIP3 H2 7026 5.009 2.362 13.276 0.2650 0.1536 1.0629 65655TIP3 OH2 7027 3.373 5.417 11.961 0.0943 -0.3686 0.1276 65655TIP3 H1 7028 3.466 5.431 11.940 -0.2427 0.5707 -0.9165 65655TIP3 H2 7029 3.372 5.391 12.052 1.4143 -0.7022 0.0685 65656TIP3 OH2 7030 8.072 10.373 10.332 0.6643 -0.6007 -0.1425 65656TIP3 H1 7031 8.015 10.415 10.267 3.1093 1.3988 -1.1467 65656TIP3 H2 7032 8.021 10.376 10.413 -1.1200 -0.0521 -1.2097 65657TIP3 OH2 7033 9.310 7.457 11.082 -0.0113 0.1304 -0.2011 65657TIP3 H1 7034 9.390 7.408 11.062 0.2573 0.4888 -0.0136 65657TIP3 H2 7035 9.290 7.433 11.173 -0.1793 -0.0435 -0.2828 65658TIP3 OH2 7036 8.452 4.453 13.784 0.2957 0.0855 0.6225 65658TIP3 H1 7037 8.441 4.546 13.766 1.3276 0.5187 2.0551 65658TIP3 H2 7038 8.432 4.444 13.877 1.3503 -0.9127 0.7798 65659TIP3 OH2 7039 7.483 7.328 8.610 0.2724 0.1724 -0.0183 65659TIP3 H1 7040 7.500 7.271 8.535 0.8158 0.1185 0.1419 65659TIP3 H2 7041 7.562 7.323 8.663 -0.0999 0.2196 0.5565 65660TIP3 OH2 7042 6.019 7.690 11.076 -0.3871 -0.0964 0.5214 65660TIP3 H1 7043 5.968 7.630 11.131 -0.3640 1.2627 2.1252 65660TIP3 H2 7044 6.012 7.775 11.120 0.9776 0.7285 -0.7328 65661TIP3 OH2 7045 10.592 9.804 11.102 -0.0603 -0.3297 0.1106 65661TIP3 H1 7046 10.613 9.727 11.048 -0.8739 0.1676 -0.9401 65661TIP3 H2 7047 10.626 9.781 11.189 1.9682 -0.8407 -0.7503 65662TIP3 OH2 7048 6.182 9.505 10.466 0.2735 -0.3992 0.2109 65662TIP3 H1 7049 6.195 9.417 10.501 -0.0004 -0.4591 0.1653 65662TIP3 H2 7050 6.238 9.508 10.388 -0.5208 -0.9071 -0.4001 65663TIP3 OH2 7051 4.396 3.353 15.249 -0.0860 -0.3281 0.5940 65663TIP3 H1 7052 4.305 3.384 15.243 0.4260 0.9887 -1.7294 65663TIP3 H2 7053 4.449 3.432 15.241 1.2650 -1.2793 -0.4155 65664TIP3 OH2 7054 3.092 8.591 10.779 0.2376 -0.5993 0.2589 65664TIP3 H1 7055 3.121 8.576 10.689 1.6485 0.1371 0.5554 65664TIP3 H2 7056 3.162 8.553 10.833 -0.2093 -0.3440 1.0378 65665TIP3 OH2 7057 7.661 4.111 11.001 0.2618 -0.2059 -0.9673 65665TIP3 H1 7058 7.699 4.039 11.051 1.5191 0.7558 -0.4943 65665TIP3 H2 7059 7.583 4.073 10.960 -0.4449 -1.2121 1.1473 65666TIP3 OH2 7060 3.993 10.950 11.485 0.1244 -0.2855 -0.2709 65666TIP3 H1 7061 3.909 10.929 11.443 -0.8976 1.1947 0.8979 65666TIP3 H2 7062 4.048 10.874 11.469 -0.0005 0.2848 -4.6523 65667TIP3 OH2 7063 9.554 2.237 11.247 0.1440 -0.1217 -0.1974 65667TIP3 H1 7064 9.564 2.310 11.308 -0.5884 0.6972 -1.0291 65667TIP3 H2 7065 9.479 2.188 11.280 0.7989 -0.6556 0.5110 65668TIP3 OH2 7066 6.323 11.304 14.419 0.1549 0.0182 0.6606 65668TIP3 H1 7067 6.406 11.304 14.467 0.7553 0.0016 -0.3670 65668TIP3 H2 7068 6.280 11.385 14.446 1.7328 1.4439 -0.8671 65669TIP3 OH2 7069 4.542 0.875 11.882 0.0171 -0.1587 0.5006 65669TIP3 H1 7070 4.478 0.828 11.829 0.1198 -0.4260 0.6103 65669TIP3 H2 7071 4.566 0.813 11.951 -1.2505 0.7111 1.7733 65670TIP3 OH2 7072 2.408 5.750 14.038 0.4391 -0.6034 0.4288 65670TIP3 H1 7073 2.377 5.838 14.060 -0.6224 -0.6836 -0.6608 65670TIP3 H2 7074 2.489 5.765 13.989 0.2612 -0.2389 0.2440 65671TIP3 OH2 7075 11.070 1.203 13.525 0.5516 0.2394 -0.3488 65671TIP3 H1 7076 10.983 1.164 13.518 0.1972 0.7824 0.7445 65671TIP3 H2 7077 11.056 1.284 13.574 1.7228 0.1615 0.1537 65672TIP3 OH2 7078 8.946 9.285 10.134 -0.0285 0.0143 0.5258 65672TIP3 H1 7079 8.934 9.228 10.058 0.4278 -0.5100 0.8430 65672TIP3 H2 7080 9.019 9.343 10.109 1.7000 -1.6644 1.4033 65673TIP3 OH2 7081 8.744 3.753 8.153 0.3151 0.1606 -0.7742 65673TIP3 H1 7082 8.810 3.696 8.192 -1.0306 1.0020 3.1331 65673TIP3 H2 7083 8.780 3.841 8.164 -1.1449 0.5953 0.9943 65674TIP3 OH2 7084 8.445 4.860 14.023 0.0403 0.4857 0.7843 65674TIP3 H1 7085 8.485 4.939 13.987 0.9075 0.3686 1.4896 65674TIP3 H2 7086 8.474 4.789 13.965 1.3349 0.3175 1.6035 65675TIP3 OH2 7087 8.321 8.301 15.548 0.0971 0.6424 -0.2738 65675TIP3 H1 7088 8.393 8.257 15.504 -0.6521 0.9307 -1.8546 65675TIP3 H2 7089 8.360 8.381 15.583 1.5661 -1.2538 2.9463 65676TIP3 OH2 7090 11.542 4.887 8.312 0.1042 0.3525 -0.6381 65676TIP3 H1 7091 11.467 4.827 8.306 -0.7915 1.2565 0.8856 65676TIP3 H2 7092 11.543 4.915 8.403 1.4762 1.4409 -0.9575 65677TIP3 OH2 7093 8.691 10.323 9.650 -0.1523 0.2201 -0.4157 65677TIP3 H1 7094 8.631 10.333 9.577 1.1729 -1.0819 -1.7549 65677TIP3 H2 7095 8.751 10.397 9.643 -1.1047 1.1004 0.4719 65678TIP3 OH2 7096 0.443 10.007 11.451 -0.2616 -0.2156 0.2597 65678TIP3 H1 7097 0.392 9.946 11.504 0.4737 0.0238 1.2788 65678TIP3 H2 7098 0.379 10.069 11.416 -0.8476 -0.8088 0.2753 65679TIP3 OH2 7099 9.480 4.049 10.316 -0.9400 0.6004 -0.8993 65679TIP3 H1 7100 9.451 3.961 10.291 1.6446 -0.0671 -1.9091 65679TIP3 H2 7101 9.414 4.107 10.280 -1.6767 -0.8512 -1.9985 65680TIP3 OH2 7102 6.609 3.410 11.895 0.6623 -0.0194 0.2098 65680TIP3 H1 7103 6.585 3.440 11.983 0.2953 1.6594 -0.4212 65680TIP3 H2 7104 6.619 3.491 11.845 -0.5822 -0.9776 -1.6705 65681TIP3 OH2 7105 6.280 0.278 7.810 0.0517 0.4526 -0.0747 65681TIP3 H1 7106 6.198 0.249 7.849 0.9549 -1.6404 0.3942 65681TIP3 H2 7107 6.274 0.253 7.718 0.5426 -0.6554 0.1778 65682TIP3 OH2 7108 7.765 11.029 11.084 0.2674 -0.3612 -0.0975 65682TIP3 H1 7109 7.726 10.949 11.048 -0.1947 -0.3110 0.2767 65682TIP3 H2 7110 7.692 11.075 11.125 0.7148 -0.2463 0.5915 65683TIP3 OH2 7111 1.040 4.799 13.546 -0.1094 0.0121 -0.1529 65683TIP3 H1 7112 0.944 4.794 13.554 -0.0777 -0.3186 0.0428 65683TIP3 H2 7113 1.062 4.729 13.484 0.0522 -0.2352 0.1847 65684TIP3 OH2 7114 7.845 6.434 12.561 -0.3013 -0.5297 -0.4450 65684TIP3 H1 7115 7.863 6.345 12.590 -5.5961 -1.3830 1.3674 65684TIP3 H2 7116 7.908 6.488 12.607 0.4503 -3.0350 1.6971 65685TIP3 OH2 7117 2.330 10.120 11.614 -0.7862 -0.7549 0.1807 65685TIP3 H1 7118 2.283 10.165 11.684 -0.5637 0.2817 -0.3292 65685TIP3 H2 7119 2.400 10.180 11.589 0.6692 -2.1449 0.7376 65686TIP3 OH2 7120 10.031 4.224 13.543 -0.2203 -0.3040 -0.2651 65686TIP3 H1 7121 10.093 4.176 13.488 0.5063 0.2412 0.0537 65686TIP3 H2 7122 9.982 4.156 13.589 2.5276 -0.8457 2.1323 65687TIP3 OH2 7123 6.782 0.609 10.606 0.3578 -0.5464 -0.4624 65687TIP3 H1 7124 6.847 0.616 10.536 -0.9330 0.1656 -1.6483 65687TIP3 H2 7125 6.770 0.700 10.635 -1.4125 -0.3952 -1.5438 65688TIP3 OH2 7126 1.871 7.062 10.355 -0.3068 0.4930 0.1446 65688TIP3 H1 7127 1.792 7.022 10.318 -0.0129 -1.2756 1.3096 65688TIP3 H2 7128 1.943 7.011 10.319 0.2833 1.6642 -0.3725 65689TIP3 OH2 7129 9.864 11.183 13.206 -0.3692 0.5076 0.2936 65689TIP3 H1 7130 9.900 11.116 13.265 2.8540 0.8952 -1.0219 65689TIP3 H2 7131 9.872 11.144 13.119 1.0962 2.3651 -0.4533 65690TIP3 OH2 7132 4.019 5.711 12.689 0.3692 -0.2943 0.2801 65690TIP3 H1 7133 4.108 5.710 12.724 0.2696 -1.2206 0.5176 65690TIP3 H2 7134 3.973 5.643 12.737 -0.7709 0.8687 0.9001 65691TIP3 OH2 7135 8.694 0.632 12.935 -0.2876 0.6890 -0.5133 65691TIP3 H1 7136 8.704 0.588 12.850 -0.4632 0.8857 -0.6377 65691TIP3 H2 7137 8.631 0.578 12.983 1.0477 -0.3467 0.1305 65692TIP3 OH2 7138 10.053 6.719 13.887 -0.4931 -0.1575 -0.4861 65692TIP3 H1 7139 10.146 6.700 13.875 0.1042 1.0136 1.8803 65692TIP3 H2 7140 10.042 6.808 13.853 -0.8778 -0.4323 -1.1211 65693TIP3 OH2 7141 9.434 6.495 8.252 -0.0888 -0.3190 0.3291 65693TIP3 H1 7142 9.469 6.490 8.340 -0.1964 0.9018 0.4589 65693TIP3 H2 7143 9.345 6.461 8.260 0.6172 -2.3665 0.2124 65694TIP3 OH2 7144 10.360 9.012 7.937 0.0715 -0.0129 0.1700 65694TIP3 H1 7145 10.433 9.071 7.956 1.5526 -0.1697 -3.9438 65694TIP3 H2 7146 10.282 9.067 7.948 0.8459 0.6587 2.9550 65695TIP3 OH2 7147 7.394 5.305 10.507 0.5987 -0.2250 -0.3330 65695TIP3 H1 7148 7.419 5.282 10.417 0.1133 -1.5247 -0.1613 65695TIP3 H2 7149 7.477 5.310 10.554 0.8316 0.1026 -0.7612 65696TIP3 OH2 7150 2.986 7.605 13.131 0.0051 -0.3825 0.6439 65696TIP3 H1 7151 2.937 7.677 13.173 0.1428 0.1327 -0.0549 65696TIP3 H2 7152 3.076 7.637 13.128 -0.2340 0.2027 -1.3079 65697TIP3 OH2 7153 5.714 6.489 14.508 0.5050 0.3796 0.6688 65697TIP3 H1 7154 5.793 6.454 14.549 0.7424 0.1200 0.0016 65697TIP3 H2 7155 5.735 6.493 14.415 -0.5219 -0.3834 0.3890 65698TIP3 OH2 7156 2.569 0.085 10.436 0.3555 0.2460 0.4785 65698TIP3 H1 7157 2.562 -0.001 10.396 1.3636 0.0727 0.6266 65698TIP3 H2 7158 2.601 0.068 10.525 -2.5299 0.5737 1.6642 65699TIP3 OH2 7159 8.325 9.071 9.894 0.2162 0.2370 0.6381 65699TIP3 H1 7160 8.323 9.145 9.834 1.0793 -0.2771 -0.0518 65699TIP3 H2 7161 8.369 9.104 9.972 0.0516 0.6133 0.5720 65700TIP3 OH2 7162 10.738 4.884 8.176 0.0127 0.1727 -0.2463 65700TIP3 H1 7163 10.806 4.848 8.233 0.3930 -0.1565 -0.8945 65700TIP3 H2 7164 10.670 4.817 8.174 -0.4558 0.6074 0.6003 65701TIP3 OH2 7165 8.849 2.090 8.190 0.0961 0.5721 -0.2177 65701TIP3 H1 7166 8.778 2.074 8.252 0.2087 -0.4617 -0.3394 65701TIP3 H2 7167 8.865 2.005 8.149 3.1777 0.0820 1.6827 65702TIP3 OH2 7168 2.128 11.545 7.324 0.0498 0.1202 0.1680 65702TIP3 H1 7169 2.211 11.499 7.334 0.1381 0.0969 -0.6508 65702TIP3 H2 7170 2.066 11.477 7.298 -0.6695 -0.2335 2.5211 65703TIP3 OH2 7171 9.610 6.028 9.463 -0.7877 0.1778 -0.3843 65703TIP3 H1 7172 9.695 6.069 9.478 -1.2765 1.1011 -0.0276 65703TIP3 H2 7173 9.552 6.101 9.443 -1.4885 -0.4449 -0.6484 65704TIP3 OH2 7174 6.341 8.454 14.144 -0.3657 0.3992 -0.5979 65704TIP3 H1 7175 6.380 8.453 14.231 1.2290 1.5570 -1.2497 65704TIP3 H2 7176 6.416 8.453 14.084 -1.3631 1.3693 -1.9302 65705TIP3 OH2 7177 7.491 1.206 9.618 0.4681 -0.4016 -0.6854 65705TIP3 H1 7178 7.424 1.178 9.681 -1.1394 0.7768 -1.7834 65705TIP3 H2 7179 7.489 1.302 9.622 1.0305 -0.3270 -1.7958 65706TIP3 OH2 7180 7.569 9.369 9.937 0.0125 0.4752 -0.4160 65706TIP3 H1 7181 7.574 9.462 9.913 -0.4789 0.6897 0.2668 65706TIP3 H2 7182 7.599 9.322 9.859 -1.7438 1.1353 -1.5426 65707TIP3 OH2 7183 10.353 10.482 11.700 -0.4604 0.2055 -0.5761 65707TIP3 H1 7184 10.343 10.493 11.794 -0.3437 1.5342 -0.6927 65707TIP3 H2 7185 10.373 10.570 11.668 -2.6360 0.2241 -2.1003 65708TIP3 OH2 7186 6.756 8.333 9.939 -0.1770 -0.0305 0.3694 65708TIP3 H1 7187 6.823 8.340 9.871 -1.0635 0.8231 -0.4437 65708TIP3 H2 7188 6.800 8.362 10.019 0.6871 -0.3902 0.0325 65709TIP3 OH2 7189 0.774 10.119 11.769 0.5849 0.2724 -0.1076 65709TIP3 H1 7190 0.759 10.099 11.677 0.5800 1.0797 -0.2872 65709TIP3 H2 7191 0.762 10.035 11.814 0.2796 -0.0615 -0.8004 65710TIP3 OH2 7192 1.634 6.047 14.429 -0.2449 0.1867 0.1139 65710TIP3 H1 7193 1.621 6.078 14.518 -2.0317 1.0303 -0.3864 65710TIP3 H2 7194 1.619 5.953 14.433 1.7257 -0.1256 1.0326 65711TIP3 OH2 7195 6.345 9.621 14.873 -0.3656 0.4293 -0.1004 65711TIP3 H1 7196 6.333 9.607 14.779 -2.3054 -3.0885 0.4960 65711TIP3 H2 7197 6.410 9.556 14.898 -1.2372 0.0467 1.2561 65712TIP3 OH2 7198 10.095 2.707 11.967 -0.2249 0.0554 -0.1055 65712TIP3 H1 7199 10.176 2.747 11.937 -0.2183 -0.6970 -1.1205 65712TIP3 H2 7200 10.038 2.706 11.890 -2.4500 3.4908 1.2494 65713TIP3 OH2 7201 1.953 7.588 8.386 0.1046 0.4026 -0.6803 65713TIP3 H1 7202 1.905 7.534 8.324 0.9490 0.9071 -1.7935 65713TIP3 H2 7203 2.021 7.530 8.420 0.0180 0.3076 -0.6662 65714TIP3 OH2 7204 9.295 6.605 10.075 -0.0819 -0.2265 0.2807 65714TIP3 H1 7205 9.285 6.697 10.048 2.2475 0.7895 2.4630 65714TIP3 H2 7206 9.361 6.570 10.014 1.9303 0.7940 1.7266 65715TIP3 OH2 7207 9.535 2.105 12.789 -0.2476 0.3079 -0.3287 65715TIP3 H1 7208 9.506 2.192 12.763 -1.0938 -0.1209 -0.8834 65715TIP3 H2 7209 9.482 2.083 12.865 -1.1700 -0.3328 -1.1265 65716TIP3 OH2 7210 4.177 3.731 13.398 0.5342 -0.2839 -0.1233 65716TIP3 H1 7211 4.258 3.680 13.391 0.6995 0.0841 -1.0574 65716TIP3 H2 7212 4.205 3.814 13.436 0.3416 -0.7050 0.9591 65717TIP3 OH2 7213 9.012 5.213 8.510 -0.1003 0.1655 0.2374 65717TIP3 H1 7214 8.999 5.134 8.457 0.6008 -0.9896 1.7052 65717TIP3 H2 7215 8.961 5.281 8.465 -1.0619 -1.2081 -0.8340 65718TIP3 OH2 7216 0.592 7.434 11.938 -0.0014 0.0071 0.9098 65718TIP3 H1 7217 0.605 7.340 11.946 0.2081 0.0262 0.7861 65718TIP3 H2 7218 0.678 7.469 11.914 -0.1662 0.1819 0.5606 65719TIP3 OH2 7219 8.892 11.268 10.080 -0.5021 -0.2718 -0.2468 65719TIP3 H1 7220 8.927 11.261 9.991 2.4571 1.5323 0.6393 65719TIP3 H2 7221 8.905 11.182 10.118 1.6597 -0.1119 -0.4939 65720TIP3 OH2 7222 6.062 8.580 12.613 -0.0771 0.0766 -0.2510 65720TIP3 H1 7223 6.102 8.603 12.528 -0.3146 -0.3270 -0.4706 65720TIP3 H2 7224 5.970 8.601 12.602 0.4220 4.0847 1.2726 65721TIP3 OH2 7225 5.916 11.425 9.506 0.5115 -0.4440 0.3721 65721TIP3 H1 7226 5.902 11.351 9.446 -1.7899 -0.1430 0.4364 65721TIP3 H2 7227 5.891 11.390 9.592 0.6436 0.0566 0.6160 65722TIP3 OH2 7228 9.406 9.201 12.680 0.2383 0.0983 -0.1580 65722TIP3 H1 7229 9.339 9.164 12.736 -0.0004 0.0810 -0.4538 65722TIP3 H2 7230 9.481 9.142 12.689 0.3841 0.3784 0.5421 65723TIP3 OH2 7231 9.752 7.852 12.868 0.0058 0.5175 0.2893 65723TIP3 H1 7232 9.770 7.824 12.779 2.2760 -1.8767 1.3670 65723TIP3 H2 7233 9.831 7.900 12.895 -0.4887 0.8978 1.1017 65724TIP3 OH2 7234 0.571 7.222 14.148 -0.1573 0.2312 -0.5294 65724TIP3 H1 7235 0.602 7.206 14.058 -0.4917 1.4702 -0.8866 65724TIP3 H2 7236 0.520 7.144 14.170 0.1558 -0.2089 -1.3181 65725TIP3 OH2 7237 5.030 8.093 13.504 0.1996 -0.1717 -0.2333 65725TIP3 H1 7238 4.945 8.100 13.460 0.4707 1.6088 -0.5795 65725TIP3 H2 7239 5.055 8.001 13.494 -0.8854 -0.3505 -1.6743 65726TIP3 OH2 7240 6.313 1.384 13.856 0.4013 0.2621 0.3463 65726TIP3 H1 7241 6.361 1.466 13.863 2.6979 -0.9196 -0.3119 65726TIP3 H2 7242 6.379 1.316 13.873 -1.4933 -1.4547 1.3362 65727TIP3 OH2 7243 2.308 9.671 14.579 -0.0102 -0.3131 0.4392 65727TIP3 H1 7244 2.246 9.629 14.638 1.4303 2.2375 4.1555 65727TIP3 H2 7245 2.286 9.764 14.582 2.1751 0.3044 -0.3717 65728TIP3 OH2 7246 2.404 5.383 8.873 0.2350 -0.6511 -0.1756 65728TIP3 H1 7247 2.395 5.444 8.800 -0.5145 -2.2980 -1.5203 65728TIP3 H2 7248 2.354 5.424 8.944 0.3110 0.6083 -0.8183 65729TIP3 OH2 7249 6.289 3.252 10.830 -0.4203 -0.0071 -0.2137 65729TIP3 H1 7250 6.349 3.303 10.776 -1.7607 0.8926 -0.9211 65729TIP3 H2 7251 6.330 3.166 10.836 1.1987 0.7272 -0.1830 65730TIP3 OH2 7252 0.131 9.859 13.096 -0.0171 0.2086 0.1729 65730TIP3 H1 7253 0.193 9.929 13.074 -0.2015 0.4958 0.5401 65730TIP3 H2 7254 0.176 9.778 13.072 0.6606 0.3940 0.7826 65731TIP3 OH2 7255 0.134 7.150 14.636 0.4779 0.1147 0.8286 65731TIP3 H1 7256 0.217 7.198 14.649 -0.4619 1.6627 1.3941 65731TIP3 H2 7257 0.107 7.124 14.724 1.0860 -1.7311 0.5089 65732TIP3 OH2 7258 4.969 7.442 8.758 -0.1932 -0.1432 -0.2404 65732TIP3 H1 7259 4.988 7.481 8.672 -2.6297 0.0218 -0.7673 65732TIP3 H2 7260 5.038 7.475 8.815 0.1178 1.6993 -1.5979 65733TIP3 OH2 7261 5.661 8.944 11.044 -0.4295 -0.2978 -0.2482 65733TIP3 H1 7262 5.735 8.993 11.081 0.1414 0.4376 -2.2423 65733TIP3 H2 7263 5.585 9.000 11.058 0.0631 0.7678 -1.6340 65734TIP3 OH2 7264 10.674 0.093 13.919 0.2262 0.4777 -0.1348 65734TIP3 H1 7265 10.675 0.178 13.962 -0.6656 -0.0858 1.0524 65734TIP3 H2 7266 10.581 0.070 13.914 0.5488 -1.8717 2.5289 65735TIP3 OH2 7267 5.475 6.422 16.200 0.0424 0.1681 -0.4444 65735TIP3 H1 7268 5.394 6.375 16.186 -0.3454 0.7913 -0.3531 65735TIP3 H2 7269 5.544 6.356 16.191 -0.4329 -0.2481 -1.1118 65736TIP3 OH2 7270 0.877 4.795 14.655 0.0045 -0.4525 -0.8553 65736TIP3 H1 7271 0.808 4.855 14.683 -0.7443 -1.3489 -0.7357 65736TIP3 H2 7272 0.914 4.762 14.737 0.0596 -0.5608 -0.9244 65737TIP3 OH2 7273 0.630 0.676 8.594 -0.1071 0.2104 -0.3555 65737TIP3 H1 7274 0.652 0.750 8.537 -2.3990 0.5632 -0.8827 65737TIP3 H2 7275 0.647 0.599 8.540 -0.8808 0.4884 -1.0149 65738TIP3 OH2 7276 2.949 0.504 12.947 0.2490 0.0556 -0.0927 65738TIP3 H1 7277 2.952 0.598 12.928 2.0299 0.0730 0.0836 65738TIP3 H2 7278 3.025 0.468 12.901 -0.1973 -1.2392 0.1519 65739TIP3 OH2 7279 5.240 3.505 9.730 -0.7453 -0.2301 0.0546 65739TIP3 H1 7280 5.261 3.487 9.822 -0.2879 -0.5812 -0.1079 65739TIP3 H2 7281 5.146 3.493 9.724 -0.4961 -2.6702 -0.0257 65740TIP3 OH2 7282 9.015 8.691 13.897 -0.4424 -0.1928 0.1836 65740TIP3 H1 7283 9.080 8.760 13.913 -1.5118 0.5250 1.7352 65740TIP3 H2 7284 9.056 8.611 13.930 0.4343 -0.1312 -0.7268 65741TIP3 OH2 7285 10.254 10.456 14.629 0.6852 -0.2542 -0.2138 65741TIP3 H1 7286 10.324 10.494 14.683 0.0685 1.8722 -0.7843 65741TIP3 H2 7287 10.195 10.415 14.692 1.0507 0.3464 0.5440 65742TIP3 OH2 7288 10.393 6.995 13.824 0.1905 0.0236 0.0350 65742TIP3 H1 7289 10.404 7.089 13.808 -0.1383 0.2454 1.0694 65742TIP3 H2 7290 10.316 6.988 13.880 0.2200 -0.8631 -0.0117 65743TIP3 OH2 7291 5.546 10.741 12.379 0.6462 -0.1098 0.3232 65743TIP3 H1 7292 5.475 10.746 12.443 1.9698 0.2734 1.8382 65743TIP3 H2 7293 5.568 10.832 12.359 0.2557 -0.2259 -0.6860 65744TIP3 OH2 7294 6.714 2.863 8.846 0.2825 -0.3766 -0.0437 65744TIP3 H1 7295 6.664 2.793 8.804 1.2197 -0.7785 -0.5315 65744TIP3 H2 7296 6.793 2.820 8.879 -0.3091 -0.0318 1.9851 65745TIP3 OH2 7297 6.088 2.287 9.442 0.2402 0.3762 -0.6169 65745TIP3 H1 7298 6.058 2.196 9.429 -3.1463 1.4382 -1.4444 65745TIP3 H2 7299 6.145 2.283 9.518 -0.8705 -2.3048 0.2116 65746TIP3 OH2 7300 8.563 4.739 10.856 0.3165 -0.3006 0.6074 65746TIP3 H1 7301 8.610 4.778 10.930 0.5978 -0.1572 0.3540 65746TIP3 H2 7302 8.626 4.740 10.784 0.0698 -0.5134 0.3867 65747TIP3 OH2 7303 8.581 0.588 13.648 -0.1889 -0.7562 0.5722 65747TIP3 H1 7304 8.662 0.537 13.650 -0.5043 -1.3330 -0.6716 65747TIP3 H2 7305 8.577 0.623 13.559 -1.7647 -1.4720 0.3402 65748TIP3 OH2 7306 3.564 2.552 9.573 -0.2450 -0.4844 -0.8132 65748TIP3 H1 7307 3.590 2.487 9.639 -1.5459 0.1434 0.3667 65748TIP3 H2 7308 3.615 2.529 9.495 2.8232 -0.1134 0.9133 65749TIP3 OH2 7309 9.940 4.645 12.879 0.0757 0.2025 -0.0079 65749TIP3 H1 7310 9.999 4.570 12.888 0.6801 0.7151 0.3865 65749TIP3 H2 7311 9.853 4.611 12.901 0.6235 0.0720 2.1792 65750TIP3 OH2 7312 8.721 9.732 8.861 -0.7686 0.0464 0.6368 65750TIP3 H1 7313 8.654 9.701 8.801 0.6267 1.4905 -1.8248 65750TIP3 H2 7314 8.689 9.816 8.892 0.3567 1.3518 -1.5419 65751TIP3 OH2 7315 4.589 0.781 14.917 -0.3608 -0.3739 0.2691 65751TIP3 H1 7316 4.514 0.804 14.861 -0.7585 -0.0666 0.9142 65751TIP3 H2 7317 4.662 0.830 14.879 -0.7115 0.1510 0.2455 65752TIP3 OH2 7318 10.476 3.601 10.262 0.2374 -0.4669 0.1568 65752TIP3 H1 7319 10.500 3.529 10.319 1.0243 0.7218 1.3730 65752TIP3 H2 7320 10.556 3.623 10.214 -0.3904 -1.4073 -1.4227 65753TIP3 OH2 7321 1.002 5.541 11.301 0.1631 0.2087 -0.4155 65753TIP3 H1 7322 1.005 5.499 11.215 0.7425 0.3458 -0.4651 65753TIP3 H2 7323 1.061 5.616 11.293 1.0012 -0.3457 0.3924 65754TIP3 OH2 7324 2.754 8.589 11.313 -0.6078 0.1569 -0.2595 65754TIP3 H1 7325 2.793 8.626 11.393 1.3627 -1.7336 -0.2457 65754TIP3 H2 7326 2.719 8.664 11.266 1.1487 1.7502 0.8380 65755TIP3 OH2 7327 6.388 0.491 12.752 -0.8357 -0.8348 -0.2708 65755TIP3 H1 7328 6.438 0.572 12.757 -0.0944 -1.3661 1.9226 65755TIP3 H2 7329 6.449 0.427 12.715 -1.2528 -0.5431 -1.5010 65756TIP3 OH2 7330 3.256 1.494 14.897 -0.2904 0.6073 -0.2104 65756TIP3 H1 7331 3.306 1.545 14.960 -0.4843 0.5549 -0.0136 65756TIP3 H2 7332 3.238 1.411 14.941 0.2927 0.2428 -0.6431 65757TIP3 OH2 7333 0.316 6.675 11.912 -0.0408 0.3543 -0.5419 65757TIP3 H1 7334 0.354 6.616 11.978 -0.3398 0.5573 -0.1858 65757TIP3 H2 7335 0.361 6.758 11.925 -1.7509 1.1277 1.0509 65758TIP3 OH2 7336 3.229 3.742 10.663 -0.8008 0.0296 -0.2753 65758TIP3 H1 7337 3.318 3.750 10.628 -0.4044 -0.4504 0.5922 65758TIP3 H2 7338 3.173 3.758 10.587 0.0233 -0.2121 -0.9624 65759TIP3 OH2 7339 1.085 7.757 11.037 0.4232 -0.0148 0.6070 65759TIP3 H1 7340 1.022 7.779 11.106 0.3082 0.6971 0.2818 65759TIP3 H2 7341 1.105 7.664 11.051 -0.4820 -0.1756 0.8948 65760TIP3 OH2 7342 6.460 6.745 14.612 0.1909 0.0391 -0.2452 65760TIP3 H1 7343 6.451 6.695 14.531 0.3861 -1.3004 0.5250 65760TIP3 H2 7344 6.547 6.722 14.644 0.0844 0.4901 0.3889 65761TIP3 OH2 7345 6.459 0.581 14.154 0.3840 0.0577 -0.2715 65761TIP3 H1 7346 6.542 0.577 14.201 -0.0596 -0.7871 0.4525 65761TIP3 H2 7347 6.416 0.659 14.188 -0.3732 -1.0861 1.4953 65762TIP3 OH2 7348 8.533 1.334 9.390 0.3570 -0.1695 -0.3033 65762TIP3 H1 7349 8.470 1.403 9.369 0.5322 0.5422 1.3554 65762TIP3 H2 7350 8.521 1.269 9.321 -0.6630 0.9550 -1.2317 65763TIP3 OH2 7351 1.130 6.563 9.317 0.0214 -0.1884 -0.0253 65763TIP3 H1 7352 1.220 6.572 9.288 -0.0213 -0.7106 -0.3377 65763TIP3 H2 7353 1.078 6.589 9.241 -0.0990 0.8555 0.3994 65764TIP3 OH2 7354 9.768 3.928 9.021 0.2596 0.2958 -0.4142 65764TIP3 H1 7355 9.734 4.018 9.030 -0.4344 0.0714 -0.6822 65764TIP3 H2 7356 9.789 3.902 9.111 -0.7382 0.2799 -0.1701 65765TIP3 OH2 7357 10.994 6.906 13.310 -1.0378 -0.2427 0.0484 65765TIP3 H1 7358 10.977 6.989 13.354 -2.7197 -1.2450 1.3772 65765TIP3 H2 7359 10.908 6.877 13.279 -0.7418 -2.2130 0.9609 65766TIP3 OH2 7360 11.051 3.964 12.635 -0.6371 0.1118 -0.2299 65766TIP3 H1 7361 11.138 3.928 12.616 -0.9975 -1.2455 0.5752 65766TIP3 H2 7362 10.997 3.888 12.654 -1.0634 1.0749 3.0619 65767TIP3 OH2 7363 9.992 3.322 10.498 -0.0512 0.1416 -0.4883 65767TIP3 H1 7364 9.961 3.412 10.488 -0.0839 0.3583 1.2181 65767TIP3 H2 7365 10.078 3.330 10.538 -0.1530 -0.5877 -0.0917 65768TIP3 OH2 7366 4.847 9.851 8.024 0.0739 -0.1824 -0.0435 65768TIP3 H1 7367 4.912 9.866 7.955 1.0314 -2.2927 0.3122 65768TIP3 H2 7368 4.817 9.761 8.010 -0.3857 -0.3433 1.7080 65769TIP3 OH2 7369 7.365 3.107 13.162 0.5054 -0.1606 -0.6705 65769TIP3 H1 7370 7.293 3.164 13.137 0.8084 0.6903 0.2933 65769TIP3 H2 7371 7.441 3.166 13.169 1.5162 -1.1589 -2.4951 65770TIP3 OH2 7372 4.067 3.683 8.646 -0.5527 0.3444 0.6073 65770TIP3 H1 7373 3.994 3.687 8.584 0.5654 0.6434 -0.7346 65770TIP3 H2 7374 4.145 3.687 8.591 0.4863 1.3492 2.0872 65771TIP3 OH2 7375 5.788 7.238 7.610 -0.4298 0.1821 0.3630 65771TIP3 H1 7376 5.786 7.303 7.681 0.8251 1.0432 -0.3435 65771TIP3 H2 7377 5.780 7.154 7.655 -3.5790 0.7966 1.1887 65772TIP3 OH2 7378 6.984 4.356 12.699 0.2497 0.5052 0.5300 65772TIP3 H1 7379 6.913 4.321 12.645 0.0797 1.3458 0.1866 65772TIP3 H2 7380 7.010 4.283 12.755 -1.9757 0.5914 1.8309 65773TIP3 OH2 7381 7.122 5.010 9.166 0.0306 0.0250 -0.0939 65773TIP3 H1 7382 7.128 4.923 9.204 -1.9364 0.1909 0.7393 65773TIP3 H2 7383 7.097 4.995 9.075 -0.4957 -0.2723 0.0985 65774TIP3 OH2 7384 4.761 0.725 8.749 -0.4761 -0.4897 -0.8823 65774TIP3 H1 7385 4.748 0.732 8.843 -3.3046 -0.0034 -1.2241 65774TIP3 H2 7386 4.790 0.812 8.722 -1.4650 -0.0750 -0.6540 65775TIP3 OH2 7387 5.559 0.241 14.693 -0.1994 -0.2382 -0.1618 65775TIP3 H1 7388 5.624 0.183 14.732 -1.0888 -0.2206 1.4304 65775TIP3 H2 7389 5.506 0.185 14.637 0.9064 -0.3280 -1.1559 65776TIP3 OH2 7390 3.332 3.401 10.799 -0.5411 -0.2795 0.3840 65776TIP3 H1 7391 3.257 3.351 10.832 -1.2428 -0.0512 -0.7977 65776TIP3 H2 7392 3.356 3.458 10.871 -0.8498 -1.0719 1.1420 65777TIP3 OH2 7393 11.275 0.623 13.913 0.0396 -0.0406 0.1615 65777TIP3 H1 7394 11.249 0.581 13.995 -0.1435 -0.1760 0.0343 65777TIP3 H2 7395 11.362 0.659 13.931 -1.1315 2.4658 1.3478 65778TIP3 OH2 7396 4.619 2.849 8.724 -0.5524 -0.3329 -0.1785 65778TIP3 H1 7397 4.683 2.781 8.742 0.6982 0.9581 0.4640 65778TIP3 H2 7398 4.572 2.860 8.806 -1.6180 -1.2663 -0.6443 65779TIP3 OH2 7399 7.763 8.595 12.278 0.3022 -0.4836 -0.1180 65779TIP3 H1 7400 7.828 8.664 12.266 0.8244 -1.0654 -0.6884 65779TIP3 H2 7401 7.692 8.637 12.328 1.0245 0.2040 0.3450 65780TIP3 OH2 7402 9.169 0.070 15.246 -0.5219 -0.0782 -0.1806 65780TIP3 H1 7403 9.202 0.159 15.258 1.1155 -0.5707 -0.6992 65780TIP3 H2 7404 9.164 0.035 15.335 0.3793 0.0316 -0.0743 65781TIP3 OH2 7405 1.717 10.657 9.684 -0.6467 -0.0028 -0.6158 65781TIP3 H1 7406 1.776 10.656 9.759 1.6432 -0.3567 -2.3263 65781TIP3 H2 7407 1.726 10.570 9.644 -3.1368 -0.4396 -0.3885 65782TIP3 OH2 7408 5.815 3.087 11.471 0.0231 0.3359 -0.4678 65782TIP3 H1 7409 5.894 3.137 11.490 0.1202 -0.1291 0.4287 65782TIP3 H2 7410 5.744 3.151 11.475 0.0529 0.3176 1.4432 65783TIP3 OH2 7411 11.365 10.483 12.298 -0.2047 -0.6550 -0.3121 65783TIP3 H1 7412 11.335 10.395 12.324 -0.3854 -0.7360 -0.7781 65783TIP3 H2 7413 11.409 10.469 12.215 -0.6261 -0.2392 -0.6093 65784TIP3 OH2 7414 4.907 1.370 12.071 0.7812 -0.1332 0.3274 65784TIP3 H1 7415 4.840 1.435 12.050 0.5641 -0.5625 -0.3195 65784TIP3 H2 7416 4.889 1.347 12.162 0.2731 0.0171 0.2679 65785TIP3 OH2 7417 9.548 10.394 14.218 0.4004 -0.0589 -0.6059 65785TIP3 H1 7418 9.452 10.399 14.224 0.3171 -1.1741 -0.7119 65785TIP3 H2 7419 9.580 10.430 14.300 -0.0941 0.7533 -0.7621 65786TIP3 OH2 7420 0.136 10.697 10.869 0.1477 -0.4480 0.3073 65786TIP3 H1 7421 0.062 10.756 10.882 -1.8250 -1.7919 -3.2472 65786TIP3 H2 7422 0.197 10.746 10.814 0.0404 -0.6098 0.0394 65787TIP3 OH2 7423 7.265 3.492 13.347 -0.0619 -0.3577 0.1298 65787TIP3 H1 7424 7.338 3.542 13.311 -0.5873 0.7292 0.5301 65787TIP3 H2 7425 7.305 3.437 13.415 0.4798 -0.2798 -0.1207 65788TIP3 OH2 7426 3.702 11.341 7.426 -0.7948 0.1873 -0.0062 65788TIP3 H1 7427 3.670 11.412 7.372 0.0319 0.1422 -0.5717 65788TIP3 H2 7428 3.780 11.377 7.469 -0.8496 -0.1118 0.3499 65789TIP3 OH2 7429 9.689 4.636 15.427 -0.0662 -0.1462 -0.3874 65789TIP3 H1 7430 9.708 4.553 15.385 -0.6596 -1.9418 2.5833 65789TIP3 H2 7431 9.775 4.675 15.443 0.2525 -0.4827 -1.2487 65790TIP3 OH2 7432 5.822 8.204 11.573 0.2978 0.6025 0.0601 65790TIP3 H1 7433 5.891 8.226 11.511 0.5424 1.8031 0.7307 65790TIP3 H2 7434 5.831 8.269 11.643 -2.2028 1.5098 -0.3693 65791TIP3 OH2 7435 5.154 9.479 13.694 -0.0033 0.1686 -0.8022 65791TIP3 H1 7436 5.244 9.469 13.722 -0.4814 -0.5801 0.5485 65791TIP3 H2 7437 5.120 9.551 13.748 -0.5811 -0.4551 -0.3165 65792TIP3 OH2 7438 9.145 9.406 8.043 -0.6380 -0.0326 0.4389 65792TIP3 H1 7439 9.139 9.446 8.129 0.7512 -2.5651 1.8480 65792TIP3 H2 7440 9.226 9.441 8.005 -0.8825 0.5573 0.4570 65793TIP3 OH2 7441 7.071 4.018 13.557 0.7488 -0.0429 0.6699 65793TIP3 H1 7442 7.107 4.085 13.614 0.2804 0.4955 0.3407 65793TIP3 H2 7443 7.002 3.977 13.609 0.0533 0.7142 0.3598 65794TIP3 OH2 7444 4.530 2.522 14.288 -0.2426 0.1375 0.2028 65794TIP3 H1 7445 4.620 2.489 14.286 -0.2004 0.2607 -0.3019 65794TIP3 H2 7446 4.529 2.590 14.220 -0.7436 0.0619 0.1331 65795TIP3 OH2 7447 7.260 3.550 11.212 0.1560 0.3360 0.5274 65795TIP3 H1 7448 7.236 3.533 11.303 3.0802 -0.2952 1.3014 65795TIP3 H2 7449 7.280 3.643 11.209 1.5136 0.0799 0.9705 65796TIP3 OH2 7450 0.711 7.898 10.218 0.7486 0.0135 0.2428 65796TIP3 H1 7451 0.701 7.973 10.277 1.0649 -0.2164 0.5951 65796TIP3 H2 7452 0.692 7.822 10.274 0.9207 -0.1980 0.0128 65797TIP3 OH2 7453 3.231 11.462 8.622 -0.1654 0.3798 0.1978 65797TIP3 H1 7454 3.192 11.378 8.648 0.6871 -0.4750 -1.1001 65797TIP3 H2 7455 3.200 11.476 8.532 0.0996 1.2051 0.2258 65798TIP3 OH2 7456 6.868 4.076 9.414 0.4380 0.7653 0.6741 65798TIP3 H1 7457 6.803 4.144 9.397 -0.7416 -0.9165 -2.1611 65798TIP3 H2 7458 6.842 4.040 9.499 -0.8570 1.7279 0.7186 65799TIP3 OH2 7459 2.239 3.088 13.454 -0.2819 0.4870 0.2458 65799TIP3 H1 7460 2.168 3.037 13.494 0.0205 -0.2908 -0.1798 65799TIP3 H2 7461 2.256 3.159 13.516 -2.2203 1.3841 -0.1847 65800TIP3 OH2 7462 3.181 11.206 8.734 -0.5334 -0.0124 -0.1011 65800TIP3 H1 7463 3.235 11.238 8.805 0.2232 0.1239 -0.7239 65800TIP3 H2 7464 3.128 11.137 8.773 1.7471 -1.7957 0.0444 65801TIP3 OH2 7465 8.308 0.662 10.422 -0.4997 0.4910 -0.0478 65801TIP3 H1 7466 8.327 0.569 10.408 -2.7969 -0.3768 1.9541 65801TIP3 H2 7467 8.325 0.676 10.515 0.5495 2.3144 -0.4689 65802TIP3 OH2 7468 5.061 9.033 11.519 -0.2365 -0.6089 -0.1998 65802TIP3 H1 7469 5.101 8.981 11.449 0.0597 0.5015 -0.8722 65802TIP3 H2 7470 4.972 9.050 11.489 0.4609 1.4665 -1.2232 65803TIP3 OH2 7471 6.642 0.534 11.976 0.6968 0.2470 0.3042 65803TIP3 H1 7472 6.695 0.613 11.984 2.8295 -1.0239 -0.5506 65803TIP3 H2 7473 6.692 0.476 11.919 -2.4972 -0.3515 -2.1959 65804TIP3 OH2 7474 6.763 7.942 15.541 -0.3121 0.3033 0.1054 65804TIP3 H1 7475 6.838 7.972 15.594 1.2829 0.0299 -1.8613 65804TIP3 H2 7476 6.758 7.848 15.558 1.7745 -0.2701 -1.9320 65805TIP3 OH2 7477 9.618 9.694 11.194 -0.0216 -0.5259 -0.1150 65805TIP3 H1 7478 9.674 9.643 11.135 -0.9545 -0.5155 -1.0475 65805TIP3 H2 7479 9.640 9.663 11.281 1.6115 -0.3265 -0.4336 65806TIP3 OH2 7480 8.700 1.710 11.180 0.4984 0.2641 -0.0253 65806TIP3 H1 7481 8.748 1.724 11.098 0.3517 -2.5254 -0.6896 65806TIP3 H2 7482 8.608 1.720 11.156 0.4145 -1.1987 -0.4134 65807TIP3 OH2 7483 10.394 5.001 10.378 0.0779 0.1214 0.1790 65807TIP3 H1 7484 10.398 4.906 10.364 -2.8692 -0.0729 -0.1098 65807TIP3 H2 7485 10.414 5.013 10.471 1.4832 -0.6408 -0.0051 65808TIP3 OH2 7486 1.157 6.241 8.660 -0.3129 0.4038 -0.1055 65808TIP3 H1 7487 1.226 6.175 8.651 -0.5580 0.1560 -0.1715 65808TIP3 H2 7488 1.075 6.192 8.647 -0.4316 1.1108 -2.4782 65809TIP3 OH2 7489 4.480 1.400 8.849 0.7129 0.1086 -0.4251 65809TIP3 H1 7490 4.558 1.453 8.832 -0.0403 1.5618 0.4514 65809TIP3 H2 7491 4.488 1.374 8.941 -0.8150 2.0448 0.3088 65810TIP3 OH2 7492 4.223 7.718 15.096 0.7584 0.3521 0.0697 65810TIP3 H1 7493 4.165 7.775 15.047 0.1562 1.5223 2.0238 65810TIP3 H2 7494 4.237 7.643 15.038 -1.1246 0.9294 -1.2496 65811TIP3 OH2 7495 6.048 9.169 9.446 -0.0058 0.2403 0.1389 65811TIP3 H1 7496 6.070 9.117 9.523 -1.4866 -1.8285 -0.7101 65811TIP3 H2 7497 5.952 9.169 9.444 -0.0017 0.9400 -1.2515 65812TIP3 OH2 7498 8.813 10.572 10.508 0.1131 -0.3161 0.2819 65812TIP3 H1 7499 8.764 10.629 10.448 0.1203 -0.4194 0.1774 65812TIP3 H2 7500 8.904 10.594 10.492 0.0919 0.0480 0.6474 65813TIP3 OH2 7501 3.220 5.310 11.259 -0.2886 -0.1945 0.4712 65813TIP3 H1 7502 3.236 5.217 11.240 -0.4376 -0.2619 0.6768 65813TIP3 H2 7503 3.302 5.354 11.234 -0.8896 -0.1099 -1.4942 65814TIP3 OH2 7504 2.310 7.257 13.507 -0.1911 0.0391 -0.0195 65814TIP3 H1 7505 2.321 7.231 13.416 1.5555 0.6404 -0.0351 65814TIP3 H2 7506 2.330 7.179 13.557 2.8520 0.6372 -0.1150 65815TIP3 OH2 7507 10.155 7.689 12.874 -0.3668 0.0375 0.3824 65815TIP3 H1 7508 10.171 7.595 12.872 1.3334 0.3055 -2.0062 65815TIP3 H2 7509 10.209 7.725 12.804 -0.8306 2.8390 1.3178 65816TIP3 OH2 7510 1.871 9.875 8.092 -0.0347 -0.3317 -0.1726 65816TIP3 H1 7511 1.902 9.785 8.100 1.3544 0.2728 2.1021 65816TIP3 H2 7512 1.822 9.891 8.172 -0.5760 0.8366 -0.7183 65817TIP3 OH2 7513 2.066 8.499 12.091 -0.1332 -0.4655 -0.5958 65817TIP3 H1 7514 2.133 8.561 12.061 2.1013 -1.3017 2.1994 65817TIP3 H2 7515 2.084 8.419 12.042 -1.8293 0.4079 -2.8294 65818TIP3 OH2 7516 6.484 1.502 14.672 1.1203 -0.0228 -0.0473 65818TIP3 H1 7517 6.393 1.494 14.701 0.4399 -0.2099 -2.0447 65818TIP3 H2 7518 6.481 1.479 14.579 3.2006 0.1046 -0.1881 65819TIP3 OH2 7519 9.666 0.198 13.189 0.4686 0.7694 0.3382 65819TIP3 H1 7520 9.627 0.190 13.102 0.5686 0.5420 0.3126 65819TIP3 H2 7521 9.700 0.110 13.208 -0.6065 0.4993 1.0957 65820TIP3 OH2 7522 0.995 10.000 6.621 -0.1084 0.0903 0.1868 65820TIP3 H1 7523 1.007 9.954 6.537 -0.1561 0.9922 -0.3223 65820TIP3 H2 7524 0.947 9.937 6.675 0.8298 -0.9027 -0.0997 65821TIP3 OH2 7525 9.304 2.583 13.520 0.0217 0.4635 -0.9537 65821TIP3 H1 7526 9.211 2.602 13.530 0.1836 0.8153 0.0192 65821TIP3 H2 7527 9.333 2.561 13.608 0.6171 -0.8037 -1.4454 65822TIP3 OH2 7528 6.789 10.866 12.957 0.6075 0.4427 0.0840 65822TIP3 H1 7529 6.781 10.879 12.862 -1.0579 -0.4889 0.0722 65822TIP3 H2 7530 6.710 10.905 12.993 0.4521 -0.6518 0.9506 65823TIP3 OH2 7531 7.053 8.530 10.720 -0.3028 0.0774 0.3719 65823TIP3 H1 7532 7.050 8.437 10.739 -0.4062 -0.2367 -1.0411 65823TIP3 H2 7533 7.048 8.535 10.624 -2.6851 1.6194 0.4896 65824TIP3 OH2 7534 7.943 4.538 9.586 -0.0638 0.1718 -0.0164 65824TIP3 H1 7535 7.853 4.540 9.618 -0.0862 1.3411 -0.1180 65824TIP3 H2 7536 7.992 4.497 9.657 -0.5680 0.1588 0.3347 65825TIP3 OH2 7537 11.247 6.340 9.705 0.4810 0.8247 -0.0410 65825TIP3 H1 7538 11.165 6.376 9.739 0.2234 -0.1146 0.3508 65825TIP3 H2 7539 11.223 6.304 9.619 0.2037 -0.5423 0.5983 65826TIP3 OH2 7540 11.459 10.144 13.440 -0.1892 -0.0920 -0.3642 65826TIP3 H1 7541 11.399 10.070 13.449 -2.0057 1.2835 -0.5403 65826TIP3 H2 7542 11.411 10.218 13.477 1.6628 0.9827 0.0370 65827TIP3 OH2 7543 1.746 6.046 10.741 -0.1194 -0.0397 0.5145 65827TIP3 H1 7544 1.788 6.007 10.665 0.7026 0.3392 0.7543 65827TIP3 H2 7545 1.814 6.102 10.779 -0.6134 0.0135 1.3463 65828TIP3 OH2 7546 8.091 0.427 13.380 0.2697 0.0658 -0.7334 65828TIP3 H1 7547 8.118 0.468 13.462 0.9154 -2.2665 0.3063 65828TIP3 H2 7548 8.173 0.398 13.340 -0.1116 0.3956 -1.7864 65829TIP3 OH2 7549 2.288 6.506 14.529 -0.2652 -0.1537 0.6324 65829TIP3 H1 7550 2.381 6.484 14.523 -0.3430 -0.2053 -0.6664 65829TIP3 H2 7551 2.285 6.602 14.522 -0.3278 -0.1680 0.4665 65830TIP3 OH2 7552 7.662 7.877 11.830 -0.0864 -0.7879 0.2911 65830TIP3 H1 7553 7.753 7.880 11.803 0.3662 -1.2699 1.6638 65830TIP3 H2 7554 7.663 7.832 11.915 -1.5109 -0.1786 0.6761 65831TIP3 OH2 7555 2.742 7.104 12.959 -0.1990 -0.0009 -0.4168 65831TIP3 H1 7556 2.803 7.159 12.910 -0.3237 -0.1534 -0.7527 65831TIP3 H2 7557 2.656 7.125 12.922 -0.2500 -0.3923 -0.5245 65832TIP3 OH2 7558 7.071 6.479 14.436 -0.0488 -0.3489 -0.1869 65832TIP3 H1 7559 7.084 6.571 14.416 0.9845 -0.4615 -0.1025 65832TIP3 H2 7560 7.148 6.435 14.398 -1.5265 -1.4489 -2.0745 65833TIP3 OH2 7561 2.799 8.110 10.063 0.0078 -0.0120 0.8752 65833TIP3 H1 7562 2.759 8.023 10.065 -0.4070 0.1332 -0.1630 65833TIP3 H2 7563 2.835 8.122 10.151 -1.8188 -0.3408 1.7154 65834TIP3 OH2 7564 8.609 5.749 11.942 0.3015 0.0752 -0.0400 65834TIP3 H1 7565 8.696 5.722 11.914 -0.0955 -0.9036 -0.3687 65834TIP3 H2 7566 8.600 5.713 12.031 -0.2789 -1.0549 -0.5302 65835TIP3 OH2 7567 5.361 11.400 9.628 -0.0815 -0.1419 0.5294 65835TIP3 H1 7568 5.447 11.397 9.670 -0.0574 2.3388 0.7713 65835TIP3 H2 7569 5.357 11.487 9.588 -2.0733 -0.6067 -0.3924 65836TIP3 OH2 7570 3.485 8.960 12.617 0.0705 0.0264 0.1693 65836TIP3 H1 7571 3.423 9.031 12.600 0.0376 -0.1631 -0.5370 65836TIP3 H2 7572 3.441 8.903 12.680 -0.5545 -0.2127 -0.4755 65837TIP3 OH2 7573 7.909 2.729 10.733 -0.1681 0.1474 -0.4340 65837TIP3 H1 7574 7.987 2.682 10.760 -0.4223 1.0935 2.1917 65837TIP3 H2 7575 7.842 2.661 10.722 1.1603 -0.8179 -3.8401 65838TIP3 OH2 7576 0.789 8.116 13.194 -0.1241 -0.3829 0.0860 65838TIP3 H1 7577 0.769 8.090 13.104 -0.7384 0.1029 0.0739 65838TIP3 H2 7578 0.862 8.060 13.220 -0.3123 -0.9148 -0.5206 65839TIP3 OH2 7579 5.971 7.616 8.753 0.3954 -0.2503 0.0538 65839TIP3 H1 7580 5.937 7.614 8.663 -1.6032 0.3740 0.7418 65839TIP3 H2 7581 6.019 7.698 8.758 -0.1125 0.0772 -0.2560 65840TIP3 OH2 7582 11.459 7.102 14.149 -0.5132 0.0119 -0.0011 65840TIP3 H1 7583 11.526 7.157 14.106 0.1511 0.3077 1.3448 65840TIP3 H2 7584 11.387 7.162 14.167 -0.1246 0.2684 0.7321 65841TIP3 OH2 7585 11.166 9.659 11.562 0.9184 0.3951 -0.4636 65841TIP3 H1 7586 11.254 9.667 11.598 0.7932 1.8144 -0.4159 65841TIP3 H2 7587 11.147 9.745 11.524 -0.5896 0.2462 -0.1361 65842TIP3 OH2 7588 6.431 5.404 11.458 -0.2316 0.0972 -0.1622 65842TIP3 H1 7589 6.388 5.349 11.394 -0.7630 -0.4468 0.6395 65842TIP3 H2 7590 6.518 5.420 11.422 -0.4973 -0.2630 -0.9684 65843TIP3 OH2 7591 1.636 4.586 10.148 -0.0621 0.0718 0.8184 65843TIP3 H1 7592 1.658 4.516 10.209 1.6437 -0.2117 -0.0772 65843TIP3 H2 7593 1.720 4.628 10.128 -0.5516 0.1649 -1.2999 65844TIP3 OH2 7594 3.211 3.158 14.307 -0.3922 0.3955 0.9894 65844TIP3 H1 7595 3.288 3.144 14.362 -0.2461 1.3453 1.0412 65844TIP3 H2 7596 3.225 3.101 14.231 0.7680 1.1629 0.6101 65845TIP3 OH2 7597 3.999 6.281 14.823 0.2502 0.6114 0.2282 65845TIP3 H1 7598 4.065 6.219 14.854 0.1749 0.2635 -0.2904 65845TIP3 H2 7599 3.919 6.229 14.814 0.6112 0.3238 -1.9455 65846TIP3 OH2 7600 3.974 6.905 9.179 0.7204 -0.2993 -0.9629 65846TIP3 H1 7601 3.899 6.959 9.157 1.2793 0.0261 -2.1001 65846TIP3 H2 7602 3.938 6.835 9.233 -0.0793 0.9374 0.1659 65847TIP3 OH2 7603 7.222 8.448 8.508 0.8393 0.1720 0.3299 65847TIP3 H1 7604 7.200 8.502 8.431 0.3395 -0.1383 0.2493 65847TIP3 H2 7605 7.138 8.436 8.553 0.9356 -0.5946 0.3140 65848TIP3 OH2 7606 7.985 0.759 11.772 0.7575 0.0783 0.5588 65848TIP3 H1 7607 7.997 0.685 11.832 0.4661 -0.2910 0.1693 65848TIP3 H2 7608 7.967 0.718 11.687 2.6559 0.5656 -0.1357 65849TIP3 OH2 7609 6.572 1.450 11.871 -0.4743 0.3001 -0.1580 65849TIP3 H1 7610 6.482 1.455 11.839 0.0960 2.9360 -1.6282 65849TIP3 H2 7611 6.623 1.417 11.797 -0.1315 -0.8354 0.5537 65850TIP3 OH2 7612 4.038 8.550 13.721 -0.1472 -0.1455 -0.1569 65850TIP3 H1 7613 4.048 8.461 13.755 -0.8035 -1.3060 -2.7486 65850TIP3 H2 7614 4.126 8.575 13.693 -0.2642 -0.8576 -1.2687 65851TIP3 OH2 7615 4.263 1.149 9.436 0.2470 0.2976 0.3290 65851TIP3 H1 7616 4.268 1.221 9.373 3.4873 -2.8550 -3.5103 65851TIP3 H2 7617 4.348 1.149 9.480 0.6082 -1.5292 -0.2825 65852TIP3 OH2 7618 6.834 1.733 10.449 -0.1493 0.0438 -0.9096 65852TIP3 H1 7619 6.839 1.757 10.357 -1.4753 1.8586 -0.5456 65852TIP3 H2 7620 6.812 1.814 10.495 1.5478 -0.5625 1.1637 65853TIP3 OH2 7621 9.617 9.767 10.438 -0.1129 -0.3477 0.2599 65853TIP3 H1 7622 9.577 9.691 10.396 1.3275 1.1323 -4.3856 65853TIP3 H2 7623 9.705 9.738 10.462 -0.5330 -0.8601 1.2627 65854TIP3 OH2 7624 1.741 0.482 10.859 1.0287 0.4439 -0.1109 65854TIP3 H1 7625 1.677 0.423 10.818 1.6920 0.6757 -1.5735 65854TIP3 H2 7626 1.747 0.452 10.949 -0.4609 -0.1602 -0.1699 65855TIP3 OH2 7627 7.353 3.698 11.672 -0.0624 0.3882 0.3262 65855TIP3 H1 7628 7.312 3.730 11.752 0.9471 0.0118 1.0089 65855TIP3 H2 7629 7.355 3.774 11.614 0.6361 1.0931 1.2512 65856TIP3 OH2 7630 10.516 4.669 13.672 0.1786 0.9576 -0.1789 65856TIP3 H1 7631 10.515 4.764 13.661 0.4214 1.0938 0.8509 65856TIP3 H2 7632 10.583 4.653 13.739 -1.1884 0.2279 1.0755 65857TIP3 OH2 7633 9.680 6.926 8.514 0.6812 0.6488 0.0251 65857TIP3 H1 7634 9.740 6.858 8.482 -1.0574 -0.8278 -0.2545 65857TIP3 H2 7635 9.720 7.008 8.486 2.0126 -0.3282 -1.0983 65858TIP3 OH2 7636 2.014 4.574 14.084 0.0313 -0.1848 -0.2842 65858TIP3 H1 7637 2.093 4.625 14.105 -1.5998 2.1833 0.4996 65858TIP3 H2 7638 2.047 4.499 14.034 2.8611 0.2041 0.7807 65859TIP3 OH2 7639 8.036 1.997 13.850 -0.9875 -0.3830 -0.3139 65859TIP3 H1 7640 8.104 2.005 13.917 -0.3106 -1.1888 -0.8877 65859TIP3 H2 7641 7.965 1.950 13.894 -1.1631 0.3918 0.2641 65860TIP3 OH2 7642 6.878 3.087 10.901 -0.4943 0.0242 0.2094 65860TIP3 H1 7643 6.890 2.997 10.868 -2.7206 -0.3176 0.2135 65860TIP3 H2 7644 6.913 3.142 10.832 -0.2900 -0.8067 -0.3725 65861TIP3 OH2 7645 9.215 8.666 13.483 -0.2357 0.1189 0.4182 65861TIP3 H1 7646 9.157 8.612 13.536 -0.7729 0.0232 -0.2687 65861TIP3 H2 7647 9.236 8.740 13.540 -0.4168 -0.2213 0.9410 65862TIP3 OH2 7648 8.783 5.089 12.544 -0.4737 0.1603 0.4115 65862TIP3 H1 7649 8.816 5.175 12.519 -2.8955 1.2210 0.5475 65862TIP3 H2 7650 8.745 5.054 12.463 -1.5490 0.2590 0.8584 65863TIP3 OH2 7651 7.845 4.670 12.400 -0.0392 -0.0572 -0.4139 65863TIP3 H1 7652 7.876 4.707 12.483 -1.4353 -1.5443 0.8445 65863TIP3 H2 7653 7.890 4.585 12.394 1.5652 0.8312 -2.2378 65864TIP3 OH2 7654 7.763 0.411 11.016 -0.5332 0.3058 -0.1303 65864TIP3 H1 7655 7.670 0.425 11.037 -0.4114 -0.5604 1.0837 65864TIP3 H2 7656 7.809 0.476 11.069 -0.3902 -0.0464 0.1862 65865TIP3 OH2 7657 2.921 2.493 10.802 0.0159 -0.1106 0.1660 65865TIP3 H1 7658 2.909 2.565 10.864 0.1468 0.5544 -0.5651 65865TIP3 H2 7659 2.876 2.523 10.722 -1.7784 -1.7223 0.4941 65866TIP3 OH2 7660 0.883 10.430 9.556 -0.3658 -0.3099 -0.6671 65866TIP3 H1 7661 0.913 10.485 9.484 -0.7796 -0.3072 -0.8410 65866TIP3 H2 7662 0.858 10.491 9.625 2.4282 -0.3344 0.4993 65867TIP3 OH2 7663 10.422 7.767 13.422 -0.6888 0.1714 0.4278 65867TIP3 H1 7664 10.465 7.836 13.370 1.9230 -1.2871 0.4391 65867TIP3 H2 7665 10.335 7.759 13.384 -0.5553 2.4337 -0.5372 65868TIP3 OH2 7666 0.166 2.060 9.407 0.7185 -0.2341 0.7139 65868TIP3 H1 7667 0.194 2.039 9.318 2.7500 1.6271 0.8366 65868TIP3 H2 7668 0.149 2.154 9.406 1.6143 0.0025 2.4572 65869TIP3 OH2 7669 9.408 11.002 9.560 -0.1829 0.2849 -0.0292 65869TIP3 H1 7670 9.331 10.946 9.563 0.2413 -0.2993 -0.0200 65869TIP3 H2 7671 9.460 10.968 9.488 -0.9475 2.0198 -1.4885 65870TIP3 OH2 7672 0.737 10.036 11.512 0.0224 -0.1185 -0.6151 65870TIP3 H1 7673 0.781 9.970 11.458 -1.0928 -0.5521 -1.0250 65870TIP3 H2 7674 0.657 10.056 11.465 -0.4866 0.2518 0.3734 65871TIP3 OH2 7675 11.530 5.211 13.967 0.3787 0.3152 0.5680 65871TIP3 H1 7676 11.486 5.280 13.918 -0.1879 0.1637 0.8667 65871TIP3 H2 7677 11.589 5.257 14.026 0.5002 0.5206 0.2886 65872TIP3 OH2 7678 7.571 5.910 10.281 0.0352 0.0923 -0.0512 65872TIP3 H1 7679 7.628 5.927 10.206 -0.3407 1.1231 -0.1120 65872TIP3 H2 7680 7.614 5.953 10.355 -0.1608 0.0281 0.1006 65873TIP3 OH2 7681 4.933 0.951 8.435 -0.5458 -0.0498 -0.2398 65873TIP3 H1 7682 4.947 0.994 8.520 1.4406 1.4610 -1.2489 65873TIP3 H2 7683 4.850 0.988 8.404 -0.2767 0.9443 0.1616 65874TIP3 OH2 7684 1.423 3.749 10.689 0.7310 -0.0907 0.8297 65874TIP3 H1 7685 1.380 3.740 10.775 0.7292 -4.9728 0.6203 65874TIP3 H2 7686 1.351 3.760 10.627 0.5059 0.5326 1.1942 65875TIP3 OH2 7687 10.842 5.287 15.097 0.1243 -0.0069 -0.1205 65875TIP3 H1 7688 10.828 5.193 15.106 -0.3007 0.0221 -0.4448 65875TIP3 H2 7689 10.810 5.325 15.179 1.4506 -0.2556 0.5289 65876TIP3 OH2 7690 10.626 4.774 10.572 -0.4770 -0.4371 0.0942 65876TIP3 H1 7691 10.665 4.736 10.650 -0.6584 0.0483 0.4248 65876TIP3 H2 7692 10.628 4.703 10.507 -0.1533 -0.7807 0.4769 65877TIP3 OH2 7693 0.724 1.725 13.326 0.0528 0.7295 0.2977 65877TIP3 H1 7694 0.745 1.638 13.291 -1.2004 0.4874 0.1021 65877TIP3 H2 7695 0.778 1.732 13.405 1.8958 0.7269 -0.9016 65878TIP3 OH2 7696 5.930 0.691 13.579 0.0601 -0.5261 -0.7156 65878TIP3 H1 7697 5.883 0.730 13.653 0.4761 -1.8368 0.2802 65878TIP3 H2 7698 5.932 0.760 13.513 2.7675 2.0477 1.7600 65879TIP3 OH2 7699 10.203 1.292 15.625 0.2085 -0.3375 -0.3728 65879TIP3 H1 7700 10.212 1.201 15.655 1.6462 0.0336 0.4434 65879TIP3 H2 7701 10.154 1.286 15.543 -1.6134 -1.6341 0.7343 65880TIP3 OH2 7702 2.627 5.363 9.378 0.0004 -0.4458 -0.2552 65880TIP3 H1 7703 2.619 5.459 9.371 -1.1844 -0.5229 -0.0487 65880TIP3 H2 7704 2.677 5.350 9.458 -2.1177 -0.0374 1.2157 65881TIP3 OH2 7705 5.913 9.921 12.611 -0.0310 -0.5407 -0.5715 65881TIP3 H1 7706 5.833 9.943 12.564 0.1621 1.3707 -0.0770 65881TIP3 H2 7707 5.886 9.908 12.702 0.1744 -0.1937 -0.4594 65882TIP3 OH2 7708 6.077 2.504 9.709 -0.1947 0.0788 -0.1763 65882TIP3 H1 7709 6.119 2.581 9.671 -1.0392 0.6411 -0.0018 65882TIP3 H2 7710 6.144 2.436 9.705 0.5548 0.8066 -0.3721 65883TIP3 OH2 7711 0.913 0.838 10.154 0.8386 -0.1920 -0.2058 65883TIP3 H1 7712 0.906 0.759 10.207 1.8590 0.6687 1.2653 65883TIP3 H2 7713 1.003 0.868 10.167 0.4088 1.3336 -0.5596 65884TIP3 OH2 7714 7.353 6.650 8.418 -0.0892 0.5717 -0.5736 65884TIP3 H1 7715 7.410 6.574 8.404 -0.9851 -0.2533 0.1095 65884TIP3 H2 7716 7.265 6.617 8.399 -0.2847 2.0459 -2.4484 65885TIP3 OH2 7717 4.480 9.948 12.476 0.5745 -0.1738 -0.8539 65885TIP3 H1 7718 4.465 9.922 12.567 -0.0198 0.9293 -0.6181 65885TIP3 H2 7719 4.409 10.008 12.456 0.1860 -1.0703 -2.3512 65886TIP3 OH2 7720 8.875 8.054 12.245 0.1876 0.0998 -0.3263 65886TIP3 H1 7721 8.951 8.072 12.301 -1.5133 1.3029 1.7100 65886TIP3 H2 7722 8.856 7.961 12.261 0.3941 0.1515 0.2610 65887TIP3 OH2 7723 11.359 10.394 13.511 -0.5650 -0.0215 0.3286 65887TIP3 H1 7724 11.398 10.472 13.550 -0.6791 1.4821 -2.2703 65887TIP3 H2 7725 11.298 10.429 13.445 -1.4586 -2.3347 -0.1626 65888TIP3 OH2 7726 0.627 0.954 10.200 0.1287 0.2848 0.2304 65888TIP3 H1 7727 0.689 0.884 10.182 0.8737 1.0440 -0.2667 65888TIP3 H2 7728 0.660 1.028 10.149 -0.7619 0.9282 0.5654 65889TIP3 OH2 7729 3.123 7.441 10.446 0.1981 -0.4371 -0.8040 65889TIP3 H1 7730 3.064 7.399 10.508 0.5963 0.5582 0.2989 65889TIP3 H2 7731 3.066 7.486 10.384 -0.2019 -0.9934 -0.8439 65890TIP3 OH2 7732 10.410 10.260 10.947 -0.3074 -0.4021 0.0328 65890TIP3 H1 7733 10.345 10.200 10.983 -0.0702 -1.2708 -0.9502 65890TIP3 H2 7734 10.426 10.323 11.017 -1.1513 -1.0163 0.7958 65891TIP3 OH2 7735 7.372 11.362 13.286 0.4691 0.1113 0.3002 65891TIP3 H1 7736 7.360 11.381 13.379 -1.7571 1.9170 -0.2701 65891TIP3 H2 7737 7.452 11.409 13.262 0.7574 0.0750 1.1760 65892TIP3 OH2 7738 10.515 10.292 10.213 0.5336 -0.1847 -0.2477 65892TIP3 H1 7739 10.554 10.215 10.256 1.3078 -0.0608 -0.7134 65892TIP3 H2 7740 10.443 10.256 10.161 -0.8358 -0.2719 1.6024 65893TIP3 OH2 7741 7.750 2.944 11.827 0.5261 -0.7075 -0.5775 65893TIP3 H1 7742 7.702 3.019 11.864 -0.3726 -1.0372 -1.0458 65893TIP3 H2 7743 7.841 2.974 11.822 0.1393 0.4608 -1.0341 65894TIP3 OH2 7744 7.297 7.793 9.979 0.2900 -0.3008 -0.1372 65894TIP3 H1 7745 7.248 7.875 9.985 -1.5728 -1.2556 -1.3815 65894TIP3 H2 7746 7.382 7.818 9.943 0.0664 1.1768 0.3032 65895TIP3 OH2 7747 11.161 10.398 13.955 0.5831 -0.0822 -0.0828 65895TIP3 H1 7748 11.127 10.310 13.938 -0.4634 0.3280 -0.1725 65895TIP3 H2 7749 11.242 10.402 13.905 -0.8803 0.0292 -2.6050 65896TIP3 OH2 7750 8.066 1.258 12.586 -0.3297 -0.4185 0.2350 65896TIP3 H1 7751 8.064 1.294 12.675 -1.7407 0.3660 -0.0803 65896TIP3 H2 7752 8.048 1.333 12.529 1.0621 -0.8088 -0.7753 65897TIP3 OH2 7753 8.085 7.835 12.919 0.3685 -0.0569 -0.0232 65897TIP3 H1 7754 8.165 7.887 12.909 0.1156 0.2942 -0.2366 65897TIP3 H2 7755 8.017 7.888 12.878 -0.1695 0.1105 1.0736 65898TIP3 OH2 7756 8.447 2.726 11.087 -0.5747 0.2546 -0.2481 65898TIP3 H1 7757 8.499 2.806 11.077 1.9734 -1.2195 0.3797 65898TIP3 H2 7758 8.420 2.704 10.997 2.0423 -0.2148 -1.0098 65899TIP3 OH2 7759 9.831 10.008 13.793 0.6333 0.0964 -0.2249 65899TIP3 H1 7760 9.923 9.993 13.772 0.9165 0.4189 0.7660 65899TIP3 H2 7761 9.832 10.059 13.874 -0.4160 0.1838 -0.2505 65900TIP3 OH2 7762 4.924 10.853 8.365 -0.8285 0.5535 0.0356 65900TIP3 H1 7763 4.932 10.874 8.272 -2.9883 0.8614 -0.1334 65900TIP3 H2 7764 4.985 10.780 8.379 1.2566 2.0156 -1.0538 65901TIP3 OH2 7765 4.994 6.680 10.301 0.0643 0.2621 -0.3811 65901TIP3 H1 7766 4.934 6.718 10.364 0.2557 1.8867 -1.1148 65901TIP3 H2 7767 4.963 6.591 10.288 -0.7825 0.3354 0.9642 65902TIP3 OH2 7768 2.096 5.510 12.772 -0.1868 -0.1515 0.3441 65902TIP3 H1 7769 2.084 5.509 12.867 -2.9952 -1.1539 0.0633 65902TIP3 H2 7770 2.074 5.421 12.744 -0.5537 0.4452 -1.3523 65903TIP3 OH2 7771 3.154 7.138 15.919 0.4452 -0.0341 0.1373 65903TIP3 H1 7772 3.205 7.215 15.946 0.6173 0.4130 -1.4015 65903TIP3 H2 7773 3.145 7.147 15.824 -1.5189 -0.7091 0.2165 65904TIP3 OH2 7774 0.152 1.837 9.825 0.0962 0.8710 0.8591 65904TIP3 H1 7775 0.166 1.872 9.913 -0.2731 -0.3927 1.4481 65904TIP3 H2 7776 0.078 1.777 9.834 0.4456 0.2449 -0.1811 65905TIP3 OH2 7777 7.933 3.749 14.366 -0.1572 -0.6201 0.3126 65905TIP3 H1 7778 7.956 3.667 14.323 -0.4009 -1.0567 0.9976 65905TIP3 H2 7779 7.904 3.806 14.295 3.2240 0.0681 -0.6741 65906TIP3 OH2 7780 7.789 11.254 12.794 0.0214 -0.2561 0.4974 65906TIP3 H1 7781 7.737 11.263 12.874 -1.7525 -0.1692 -0.6071 65906TIP3 H2 7782 7.831 11.339 12.782 -2.1830 0.8048 -0.2498 65907TIP3 OH2 7783 8.504 9.250 10.793 -0.3105 -0.4300 -0.3020 65907TIP3 H1 7784 8.424 9.253 10.740 -0.5552 -1.3519 -0.0120 65907TIP3 H2 7785 8.476 9.215 10.878 0.5530 -1.8699 -0.5579 65908TIP3 OH2 7786 4.663 6.152 11.842 0.6572 -0.3677 -0.2151 65908TIP3 H1 7787 4.699 6.082 11.897 -0.8854 -2.1903 -1.3951 65908TIP3 H2 7788 4.589 6.187 11.892 1.5633 0.6242 0.4716 65909TIP3 OH2 7789 1.136 11.304 13.112 -0.0916 -0.3472 0.4187 65909TIP3 H1 7790 1.143 11.394 13.144 -1.2310 -0.5679 1.3610 65909TIP3 H2 7791 1.044 11.281 13.126 0.0466 -1.4510 -0.3820 65910TIP3 OH2 7792 7.332 8.730 15.337 0.1652 -0.3810 0.0146 65910TIP3 H1 7793 7.406 8.671 15.323 -1.6664 -3.5063 2.2208 65910TIP3 H2 7794 7.260 8.691 15.287 -0.3989 1.9348 -1.1481 65911TIP3 OH2 7795 5.149 6.439 14.549 0.4028 -0.0764 0.1068 65911TIP3 H1 7796 5.216 6.417 14.484 0.9253 -0.6409 0.8246 65911TIP3 H2 7797 5.144 6.535 14.546 1.0217 -0.0480 -0.1674 65912TIP3 OH2 7798 5.134 5.600 12.117 -0.4897 0.1800 0.0652 65912TIP3 H1 7799 5.173 5.517 12.145 -0.5557 -0.4022 -1.4665 65912TIP3 H2 7800 5.145 5.658 12.192 1.7517 -0.4715 0.3065 65913TIP3 OH2 7801 4.500 5.035 11.353 0.1922 -0.2436 -0.8904 65913TIP3 H1 7802 4.507 5.131 11.355 -0.3767 -0.1877 -1.1626 65913TIP3 H2 7803 4.406 5.018 11.364 0.0029 -0.6764 -2.7616 65914TIP3 OH2 7804 11.378 5.050 11.751 0.3132 -0.2970 0.4873 65914TIP3 H1 7805 11.378 4.981 11.684 -0.7413 0.3292 -0.1847 65914TIP3 H2 7806 11.381 5.131 11.700 -4.0463 0.3614 0.9434 65915TIP3 OH2 7807 9.611 0.907 14.233 -0.0028 0.0454 -0.5366 65915TIP3 H1 7808 9.691 0.958 14.242 0.4472 -0.7542 0.1048 65915TIP3 H2 7809 9.631 0.841 14.167 -0.0449 -0.3317 -0.1710 65916TIP3 OH2 7810 3.865 1.272 11.783 -0.4702 -0.0776 -0.2922 65916TIP3 H1 7811 3.886 1.319 11.864 -0.4125 -0.2483 -0.2065 65916TIP3 H2 7812 3.782 1.310 11.754 -1.4456 -1.2315 0.8213 65917TIP3 OH2 7813 1.853 4.075 10.160 0.4070 0.1673 0.0232 65917TIP3 H1 7814 1.900 4.037 10.085 0.0560 0.5421 -0.3927 65917TIP3 H2 7815 1.872 4.016 10.233 2.6821 1.0408 0.2358 65918TIP3 OH2 7816 9.583 10.855 10.992 0.3017 -0.8183 0.6092 65918TIP3 H1 7817 9.599 10.841 10.899 -0.4241 -0.6832 0.4616 65918TIP3 H2 7818 9.494 10.823 11.007 0.8216 -1.8963 1.4954 65919TIP3 OH2 7819 5.212 3.066 12.603 0.4239 0.4820 0.3952 65919TIP3 H1 7820 5.301 3.032 12.589 0.0145 -2.3040 3.2668 65919TIP3 H2 7821 5.224 3.141 12.662 0.9078 0.1705 0.7033 65920TIP3 OH2 7822 1.684 11.434 8.250 -0.2953 -0.2323 -0.2886 65920TIP3 H1 7823 1.716 11.442 8.161 0.2654 1.8750 0.0470 65920TIP3 H2 7824 1.749 11.479 8.304 -1.6033 0.3240 0.9281 65921TIP3 OH2 7825 8.982 7.850 10.418 0.2358 -0.1598 0.0843 65921TIP3 H1 7826 8.965 7.774 10.363 1.2649 -0.2369 -0.1426 65921TIP3 H2 7827 9.037 7.818 10.488 0.9454 0.4284 -0.1877 65922TIP3 OH2 7828 10.573 8.931 10.909 -0.4273 0.0458 -0.2831 65922TIP3 H1 7829 10.533 8.844 10.906 -1.0103 0.1725 2.0817 65922TIP3 H2 7830 10.654 8.918 10.959 -0.4931 0.8342 0.0415 65923TIP3 OH2 7831 0.572 9.353 13.801 -0.5307 -0.0735 0.1536 65923TIP3 H1 7832 0.523 9.332 13.881 -0.1227 -1.1572 0.1396 65923TIP3 H2 7833 0.662 9.366 13.830 -0.6780 1.2357 0.0841 65924TIP3 OH2 7834 9.618 7.680 13.088 -0.0133 0.0845 0.1538 65924TIP3 H1 7835 9.550 7.733 13.046 0.9028 0.8868 -0.3747 65924TIP3 H2 7836 9.696 7.695 13.034 0.4988 -1.0840 0.5470 65925TIP3 OH2 7837 7.000 1.882 11.428 0.1593 0.8490 -0.4405 65925TIP3 H1 7838 7.039 1.915 11.509 1.5528 0.5105 -0.9292 65925TIP3 H2 7839 7.001 1.957 11.369 1.4404 0.5031 -0.9011 65926TIP3 OH2 7840 6.226 0.801 15.201 0.5913 0.1054 -0.1970 65926TIP3 H1 7841 6.256 0.717 15.236 -0.1328 0.8695 2.4671 65926TIP3 H2 7842 6.275 0.866 15.250 -2.2655 1.3033 1.2899 65927TIP3 OH2 7843 5.908 2.946 11.827 0.1473 -0.5110 -0.0563 65927TIP3 H1 7844 5.890 2.969 11.918 -0.2594 -0.4558 -0.1491 65927TIP3 H2 7845 5.948 3.025 11.790 -0.8344 -0.1006 -0.2545 65928TIP3 OH2 7846 6.219 1.415 9.144 0.3097 0.2300 0.5228 65928TIP3 H1 7847 6.146 1.477 9.138 0.8533 0.8715 0.4639 65928TIP3 H2 7848 6.283 1.458 9.200 0.9269 -0.0389 0.0363 65929TIP3 OH2 7849 0.018 6.935 13.613 0.1854 -0.3501 -0.1342 65929TIP3 H1 7850 0.028 7.028 13.593 -1.3714 -0.1447 -0.0240 65929TIP3 H2 7851 -0.025 6.932 13.698 0.1671 -1.1666 -0.1602 65930TIP3 OH2 7852 3.301 10.737 13.213 -0.2638 -0.0586 -0.1442 65930TIP3 H1 7853 3.256 10.653 13.206 2.3847 -1.7181 1.3468 65930TIP3 H2 7854 3.253 10.783 13.281 -0.4462 -1.2848 0.5878 65931TIP3 OH2 7855 2.900 6.001 14.571 -0.1704 -0.1501 -0.0832 65931TIP3 H1 7856 2.854 5.945 14.633 -0.9413 0.5750 0.0160 65931TIP3 H2 7857 2.938 6.070 14.626 1.5167 -1.0111 -0.0913 65932TIP3 OH2 7858 4.221 4.971 9.824 -0.0734 0.5516 0.2986 65932TIP3 H1 7859 4.241 4.963 9.731 0.6565 1.2622 0.3747 65932TIP3 H2 7860 4.305 4.953 9.868 -0.3436 0.4924 0.7975 65933TIP3 OH2 7861 9.650 3.229 11.477 0.1230 -0.5096 -0.9439 65933TIP3 H1 7862 9.605 3.314 11.470 1.5431 0.8481 3.2254 65933TIP3 H2 7863 9.583 3.168 11.506 -0.1556 0.1342 -0.2157 65934TIP3 OH2 7864 9.776 4.694 8.081 0.6462 0.3084 -0.3699 65934TIP3 H1 7865 9.810 4.744 8.155 1.5768 -0.4366 -0.2746 65934TIP3 H2 7866 9.743 4.760 8.020 2.1308 1.0660 -0.3966 65935TIP3 OH2 7867 5.091 0.815 12.467 0.4811 -0.1962 0.2187 65935TIP3 H1 7868 5.040 0.764 12.404 0.3282 1.3201 -0.9158 65935TIP3 H2 7869 5.144 0.749 12.513 -0.2355 -1.4558 -0.6929 65936TIP3 OH2 7870 10.168 6.552 11.616 -0.1152 0.0788 -0.1440 65936TIP3 H1 7871 10.185 6.491 11.543 -0.3372 2.1718 -2.0482 65936TIP3 H2 7872 10.088 6.597 11.591 -0.5141 0.4594 1.7243 65937TIP3 OH2 7873 1.117 1.847 10.121 -0.1801 -0.4729 -0.0187 65937TIP3 H1 7874 1.207 1.813 10.129 0.5465 1.1696 -0.7781 65937TIP3 H2 7875 1.116 1.891 10.036 -1.2455 0.8309 0.6392 65938TIP3 OH2 7876 1.302 2.117 7.842 0.1727 -0.3413 0.3860 65938TIP3 H1 7877 1.288 2.124 7.747 -2.1495 0.0726 0.7019 65938TIP3 H2 7878 1.361 2.042 7.851 -0.0112 -0.7599 -1.3549 65939TIP3 OH2 7879 4.618 7.748 10.395 0.2592 0.6162 -0.6725 65939TIP3 H1 7880 4.689 7.808 10.415 0.5246 0.1968 -0.3282 65939TIP3 H2 7881 4.618 7.685 10.468 -0.7208 0.8456 -0.4558 65940TIP3 OH2 7882 0.059 0.478 9.755 0.2633 -0.3278 -0.6418 65940TIP3 H1 7883 0.111 0.403 9.785 -1.5865 -2.2266 -1.8282 65940TIP3 H2 7884 0.092 0.497 9.667 1.0473 0.6189 -0.1630 65941TIP3 OH2 7885 5.684 8.194 12.203 0.1377 -0.5057 -0.2369 65941TIP3 H1 7886 5.637 8.176 12.284 3.0706 0.2854 1.8085 65941TIP3 H2 7887 5.659 8.283 12.180 -0.0470 -0.4125 0.3112 65942TIP3 OH2 7888 1.100 2.461 13.185 0.2520 0.2690 -0.1226 65942TIP3 H1 7889 1.169 2.422 13.131 0.5064 -0.1060 0.4618 65942TIP3 H2 7890 1.019 2.443 13.137 0.5391 0.5961 -0.7458 65943TIP3 OH2 7891 10.064 9.036 14.222 0.1443 0.4180 0.0032 65943TIP3 H1 7892 9.984 9.018 14.271 0.0192 -0.1043 -0.3876 65943TIP3 H2 7893 10.048 9.121 14.181 0.0418 0.6113 0.4406 65944TIP3 OH2 7894 9.995 1.052 14.979 0.6944 -0.1442 0.0100 65944TIP3 H1 7895 9.947 0.986 15.029 -0.4752 -1.1630 -2.2965 65944TIP3 H2 7896 10.085 1.018 14.974 0.4439 -0.8313 0.1087 65945TIP3 OH2 7897 1.476 8.187 9.604 0.2238 -0.2972 0.2230 65945TIP3 H1 7898 1.413 8.253 9.574 2.7951 1.6554 -1.2784 65945TIP3 H2 7899 1.530 8.233 9.668 1.6160 -1.1356 -0.3088 65946TIP3 OH2 7900 9.030 4.231 14.429 0.2263 -0.1369 0.2348 65946TIP3 H1 7901 8.958 4.178 14.395 -0.3524 -0.0427 1.2496 65946TIP3 H2 7902 8.999 4.259 14.516 1.3472 0.1914 0.5406 65947TIP3 OH2 7903 4.408 1.819 8.124 0.2903 0.2252 -0.3326 65947TIP3 H1 7904 4.349 1.853 8.191 -0.9537 1.6347 -2.0494 65947TIP3 H2 7905 4.423 1.728 8.149 -2.5911 -0.1869 0.2227 65948TIP3 OH2 7906 7.627 3.347 10.453 -0.4051 0.1925 0.1009 65948TIP3 H1 7907 7.718 3.369 10.472 -0.2251 -0.6279 0.1943 65948TIP3 H2 7908 7.622 3.347 10.357 0.0620 -1.1933 0.0550 65949TIP3 OH2 7909 8.601 8.783 11.519 -0.5411 -0.3831 -0.6589 65949TIP3 H1 7910 8.626 8.862 11.567 0.5953 -0.8173 -0.5020 65949TIP3 H2 7911 8.562 8.816 11.437 -2.0980 0.3484 0.3285 65950TIP3 OH2 7912 4.926 2.160 14.061 0.0730 -0.0829 0.4263 65950TIP3 H1 7913 5.017 2.186 14.046 0.3113 -1.7618 -1.4157 65950TIP3 H2 7914 4.932 2.085 14.121 0.0629 -0.9985 -0.6667 65951TIP3 OH2 7915 5.739 0.548 14.112 0.5474 0.0755 -0.5282 65951TIP3 H1 7916 5.808 0.525 14.174 0.8132 1.0559 -0.4436 65951TIP3 H2 7917 5.765 0.505 14.031 1.1026 0.1766 -0.4124 65952TIP3 OH2 7918 8.235 9.903 7.690 0.0775 0.1708 0.4945 65952TIP3 H1 7919 8.177 9.951 7.631 1.0815 -1.3313 -1.8848 65952TIP3 H2 7920 8.249 9.819 7.646 1.3239 -0.8409 2.6693 65953TIP3 OH2 7921 5.261 1.705 9.970 0.0714 -0.1846 0.1527 65953TIP3 H1 7922 5.275 1.798 9.987 2.5202 -0.7038 1.5092 65953TIP3 H2 7923 5.167 1.698 9.950 -0.0371 2.6326 -0.7700 65954TIP3 OH2 7924 0.790 7.272 9.747 -0.5294 0.4071 0.2094 65954TIP3 H1 7925 0.838 7.247 9.826 -0.4947 -0.5549 -0.0930 65954TIP3 H2 7926 0.852 7.325 9.697 0.1440 -0.5939 -0.0457 65955TIP3 OH2 7927 5.665 7.077 8.358 0.0545 -0.3768 0.0942 65955TIP3 H1 7928 5.708 7.143 8.412 -0.6546 0.6649 -0.5823 65955TIP3 H2 7929 5.573 7.080 8.383 0.2945 -2.5834 1.5152 65956TIP3 OH2 7930 6.420 2.653 13.469 -0.1679 0.2265 -0.8022 65956TIP3 H1 7931 6.391 2.738 13.502 -0.1002 0.3828 -1.1378 65956TIP3 H2 7932 6.347 2.622 13.416 -0.6113 -0.4040 0.1554 65957TIP3 OH2 7933 4.535 11.582 14.811 0.5991 -0.2495 0.5520 65957TIP3 H1 7934 4.466 11.574 14.876 1.6186 1.6338 1.9626 65957TIP3 H2 7935 4.605 11.524 14.842 0.4812 -0.5370 0.2836 65958TIP3 OH2 7936 9.642 2.345 10.279 0.0090 -0.1478 -0.4569 65958TIP3 H1 7937 9.637 2.362 10.185 0.7505 -1.4875 -0.7476 65958TIP3 H2 7938 9.732 2.368 10.303 0.2518 -1.1580 -0.3626 65959TIP3 OH2 7939 10.882 9.281 11.252 0.1702 -0.3949 -0.3878 65959TIP3 H1 7940 10.932 9.277 11.171 0.7317 -1.8077 -0.0017 65959TIP3 H2 7941 10.793 9.258 11.228 0.1063 0.2316 -0.7643 65960TIP3 OH2 7942 10.309 9.538 11.457 -0.0200 0.3188 0.6117 65960TIP3 H1 7943 10.297 9.519 11.550 1.7802 0.7668 0.9662 65960TIP3 H2 7944 10.334 9.630 11.455 2.7712 -0.3758 -0.0090 65961TIP3 OH2 7945 2.399 0.759 8.404 -0.3697 0.8499 -0.1576 65961TIP3 H1 7946 2.397 0.729 8.313 -0.3375 1.0112 -0.2121 65961TIP3 H2 7947 2.333 0.828 8.408 -0.0868 1.1225 -0.1590 65962TIP3 OH2 7948 10.762 8.798 14.559 0.0377 0.0171 -0.2137 65962TIP3 H1 7949 10.854 8.779 14.576 0.2627 0.5894 -0.7422 65962TIP3 H2 7950 10.762 8.836 14.471 -0.4310 2.0624 0.6329 65963TIP3 OH2 7951 9.581 0.324 13.681 -0.5745 -0.0776 0.1174 65963TIP3 H1 7952 9.581 0.334 13.586 0.2848 0.0613 0.1254 65963TIP3 H2 7953 9.513 0.384 13.711 0.0722 0.9112 -0.3250 65964TIP3 OH2 7954 5.828 2.546 12.174 0.1917 0.6096 0.0949 65964TIP3 H1 7955 5.855 2.608 12.107 0.2319 0.6760 0.1719 65964TIP3 H2 7956 5.736 2.564 12.189 0.1326 0.4616 -0.0838 65965TIP3 OH2 7957 6.879 4.828 10.459 -0.2162 -0.0529 0.5879 65965TIP3 H1 7958 6.830 4.858 10.382 0.2773 -0.2254 0.2047 65965TIP3 H2 7959 6.880 4.904 10.518 1.4974 0.8923 -0.6058 65966TIP3 OH2 7960 9.037 4.392 14.817 0.3656 -0.3952 -0.6420 65966TIP3 H1 7961 9.057 4.470 14.868 1.3038 -0.5191 -0.7985 65966TIP3 H2 7962 8.992 4.426 14.739 -3.6481 -0.4075 1.4360 65967TIP3 OH2 7963 9.405 7.013 14.599 -0.5897 -0.0591 0.0625 65967TIP3 H1 7964 9.326 7.057 14.631 0.2002 2.0955 -0.7406 65967TIP3 H2 7965 9.467 7.084 14.583 1.0530 -1.5676 -0.6226 65968TIP3 OH2 7966 7.660 5.667 6.312 -0.2126 0.1731 0.5901 65968TIP3 H1 7967 7.582 5.668 6.367 0.0459 -0.4835 0.9762 65968TIP3 H2 7968 7.715 5.599 6.350 0.3279 0.2845 0.0136 65969TIP3 OH2 7969 2.329 2.476 9.379 -0.2702 0.0453 -0.0352 65969TIP3 H1 7970 2.415 2.516 9.372 -0.2894 -0.2131 -2.2449 65969TIP3 H2 7971 2.268 2.549 9.377 -0.1534 0.3599 2.9994 65970TIP3 OH2 7972 6.556 10.267 12.401 0.4383 0.5207 -0.3214 65970TIP3 H1 7973 6.498 10.253 12.476 -0.3317 1.1796 -0.7850 65970TIP3 H2 7974 6.637 10.222 12.426 -0.3134 -0.5672 0.2677 65971TIP3 OH2 7975 2.276 2.889 12.232 -0.2696 0.2128 -0.5125 65971TIP3 H1 7976 2.231 2.973 12.224 0.0168 0.3754 -0.4119 65971TIP3 H2 7977 2.282 2.856 12.142 2.1997 1.6422 -0.9634 65972TIP3 OH2 7978 1.651 3.684 12.808 0.6231 0.3004 -0.0823 65972TIP3 H1 7979 1.629 3.734 12.730 -3.8570 0.0295 0.7756 65972TIP3 H2 7980 1.657 3.593 12.778 1.0965 0.4465 -0.4318 65973TIP3 OH2 7981 6.300 2.204 8.055 0.0756 -0.3672 0.2047 65973TIP3 H1 7982 6.289 2.169 7.967 0.1352 0.2256 -0.0406 65973TIP3 H2 7983 6.259 2.139 8.112 0.1010 -0.7855 -0.2537 65974TIP3 OH2 7984 7.889 8.897 13.725 0.1316 0.5112 0.5368 65974TIP3 H1 7985 7.981 8.877 13.744 -0.5637 -2.6177 1.2548 65974TIP3 H2 7986 7.853 8.925 13.809 -0.0436 -0.5471 0.8314 65975TIP3 OH2 7987 0.096 0.297 11.994 -0.6191 -0.0752 0.5737 65975TIP3 H1 7988 0.122 0.327 11.907 -1.8527 0.6049 0.4184 65975TIP3 H2 7989 0.177 0.262 12.032 -0.0727 -0.4496 -0.8580 65976TIP3 OH2 7990 8.228 4.959 9.081 -0.5361 -0.0476 -0.1890 65976TIP3 H1 7991 8.195 5.010 9.154 -1.7637 1.2574 -1.5872 65976TIP3 H2 7992 8.282 5.020 9.031 0.0318 -0.8349 -0.5648 65977TIP3 OH2 7993 11.001 1.010 8.484 -0.0450 0.1931 0.1640 65977TIP3 H1 7994 10.977 0.949 8.414 0.3771 -1.1458 1.1508 65977TIP3 H2 7995 10.917 1.045 8.514 -0.2949 0.0987 -0.3996 65978TIP3 OH2 7996 4.777 0.340 9.178 0.5865 0.4375 0.0717 65978TIP3 H1 7997 4.760 0.253 9.215 1.0001 0.1562 -0.3854 65978TIP3 H2 7998 4.872 0.351 9.188 0.5974 0.6512 -0.2766 65979TIP3 OH2 7999 2.190 6.801 11.973 0.1856 0.0696 0.3736 65979TIP3 H1 8000 2.243 6.850 12.036 -0.3016 -0.7212 1.4272 65979TIP3 H2 8001 2.115 6.859 11.956 -0.8074 -0.5806 2.2408 65980TIP3 OH2 8002 8.262 5.044 14.279 0.2758 0.6183 -0.7431 65980TIP3 H1 8003 8.229 5.005 14.359 -1.4929 -0.9209 -2.1318 65980TIP3 H2 8004 8.356 5.027 14.280 -0.0545 -1.3641 -0.0486 65981TIP3 OH2 8005 9.071 10.013 12.185 0.5138 0.2712 0.1009 65981TIP3 H1 8006 9.011 10.067 12.237 -1.5001 -0.9571 -0.8148 65981TIP3 H2 8007 9.072 10.056 12.099 1.2501 0.4960 0.2221 65982TIP3 OH2 8008 4.992 4.874 11.689 0.5457 -0.1168 0.0322 65982TIP3 H1 8009 5.060 4.887 11.755 0.0520 -0.0772 0.5407 65982TIP3 H2 8010 4.920 4.932 11.715 -0.0793 -0.8839 0.0725 65983TIP3 OH2 8011 11.355 11.241 12.500 0.0133 0.2885 -0.1281 65983TIP3 H1 8012 11.418 11.195 12.555 0.2477 -0.3000 -0.8742 65983TIP3 H2 8013 11.340 11.182 12.426 1.4434 2.0086 -1.8747 65984TIP3 OH2 8014 0.857 1.310 9.824 -0.2390 -0.0060 0.4759 65984TIP3 H1 8015 0.835 1.365 9.900 -3.7311 0.0905 -0.4435 65984TIP3 H2 8016 0.812 1.351 9.751 0.3553 -1.9141 -1.0383 65985TIP3 OH2 8017 6.945 3.601 14.586 -0.0339 -0.5254 0.7954 65985TIP3 H1 8018 6.948 3.619 14.680 1.7275 -0.1179 0.6854 65985TIP3 H2 8019 6.972 3.683 14.545 0.3736 -1.0548 -0.0176 65986TIP3 OH2 8020 6.406 3.501 9.408 0.1937 -0.0388 -0.7555 65986TIP3 H1 8021 6.473 3.459 9.355 1.6142 1.6337 -0.3661 65986TIP3 H2 8022 6.349 3.544 9.344 1.7793 1.7976 -1.0193 65987TIP3 OH2 8023 9.379 2.913 9.226 -0.0721 -0.3664 0.6107 65987TIP3 H1 8024 9.325 2.985 9.192 1.3421 -0.5910 -2.4368 65987TIP3 H2 8025 9.334 2.834 9.198 1.7350 -0.5586 -2.1041 65988TIP3 OH2 8026 6.178 5.232 10.321 0.5758 -0.4716 -0.0807 65988TIP3 H1 8027 6.214 5.149 10.292 -0.4565 -0.4141 -1.6830 65988TIP3 H2 8028 6.241 5.298 10.293 0.5624 -0.5809 -0.3643 65989TIP3 OH2 8029 7.628 10.187 13.255 0.1801 0.2081 0.4753 65989TIP3 H1 8030 7.689 10.127 13.299 1.9621 0.6516 -1.2694 65989TIP3 H2 8031 7.677 10.268 13.245 -0.0565 0.0763 -2.4514 65990TIP3 OH2 8032 0.019 6.473 13.651 0.0477 0.5399 0.2219 65990TIP3 H1 8033 0.061 6.538 13.595 -1.1124 1.9746 0.9667 65990TIP3 H2 8034 0.076 6.468 13.728 0.6096 -0.0298 -0.2076 65991TIP3 OH2 8035 8.424 6.660 13.947 -0.5027 0.0194 -0.0863 65991TIP3 H1 8036 8.457 6.643 13.858 1.4313 -1.5591 0.8664 65991TIP3 H2 8037 8.355 6.595 13.959 0.2645 -0.7918 0.0684 65992TIP3 OH2 8038 9.002 0.580 8.324 -0.2596 -0.5251 -0.2302 65992TIP3 H1 8039 8.930 0.554 8.381 -1.3010 1.4247 -0.5673 65992TIP3 H2 8040 9.017 0.673 8.344 0.0596 -0.0660 -2.3298 65993TIP3 OH2 8041 8.293 8.702 8.121 -0.1298 -0.3816 -0.1481 65993TIP3 H1 8042 8.324 8.790 8.098 1.8211 -1.2475 -1.1007 65993TIP3 H2 8043 8.258 8.711 8.209 2.4771 0.8683 0.8892 65994TIP3 OH2 8044 7.792 5.325 8.047 -0.0465 0.2734 0.3772 65994TIP3 H1 8045 7.702 5.293 8.046 0.2333 -0.6135 1.2962 65994TIP3 H2 8046 7.816 5.323 8.140 0.9857 0.2895 0.1180 65995TIP3 OH2 8047 9.234 0.169 13.697 0.2513 -0.4392 0.3744 65995TIP3 H1 8048 9.149 0.160 13.739 -0.6224 1.0264 -0.9756 65995TIP3 H2 8049 9.297 0.153 13.768 -1.0924 -2.1349 1.2604 65996TIP3 OH2 8050 2.772 8.393 11.854 0.2348 -0.3668 -0.1706 65996TIP3 H1 8051 2.847 8.377 11.796 0.6015 1.1123 -0.1377 65996TIP3 H2 8052 2.764 8.488 11.857 -2.3394 -0.4749 -1.0410 65997TIP3 OH2 8053 7.670 0.261 11.421 -0.2740 -0.0169 0.1950 65997TIP3 H1 8054 7.728 0.246 11.346 -1.9679 1.0803 -1.4148 65997TIP3 H2 8055 7.584 0.230 11.392 -0.8501 -0.1563 1.9351 65998TIP3 OH2 8056 2.474 6.776 11.878 -0.4335 -0.3590 0.4012 65998TIP3 H1 8057 2.480 6.685 11.851 -0.2757 -0.6396 1.3498 65998TIP3 H2 8058 2.380 6.793 11.887 -0.4184 -0.8270 1.5190 65999TIP3 OH2 8059 11.203 2.681 7.478 0.4267 -0.1114 0.2704 65999TIP3 H1 8060 11.206 2.763 7.429 -0.5800 0.5826 1.2836 65999TIP3 H2 8061 11.248 2.617 7.423 3.3648 1.6161 0.4497 66000TIP3 OH2 8062 0.186 6.435 12.714 0.1344 0.3604 0.3372 66000TIP3 H1 8063 0.282 6.437 12.712 0.1236 0.8549 0.2154 66000TIP3 H2 8064 0.164 6.425 12.807 0.2945 1.0492 0.4529 66001TIP3 OH2 8065 10.474 7.704 12.626 -0.2168 -0.3098 -0.1559 66001TIP3 H1 8066 10.394 7.735 12.584 -0.5096 -0.7611 0.0563 66001TIP3 H2 8067 10.470 7.741 12.715 -0.8722 -1.4299 0.2983 66002TIP3 OH2 8068 0.570 7.235 8.258 0.2869 -0.3090 0.4430 66002TIP3 H1 8069 0.606 7.147 8.253 -3.6178 -2.0159 -2.6571 66002TIP3 H2 8070 0.478 7.222 8.279 -0.7454 2.8781 -1.4193 66003TIP3 OH2 8071 1.366 0.108 9.664 -0.2330 -0.0508 0.2831 66003TIP3 H1 8072 1.378 0.195 9.702 -4.2291 1.9812 -2.3485 66003TIP3 H2 8073 1.325 0.057 9.733 -0.1544 0.9448 1.0935 66004TIP3 OH2 8074 6.355 7.583 12.256 0.9091 -0.3229 -0.1400 66004TIP3 H1 8075 6.315 7.500 12.232 0.7504 0.2888 -2.2675 66004TIP3 H2 8076 6.435 7.587 12.202 1.1884 0.6577 0.3179 66005TIP3 OH2 8077 0.519 2.684 10.582 -0.0829 -0.7613 -0.1969 66005TIP3 H1 8078 0.467 2.711 10.658 1.0096 -0.8394 0.6038 66005TIP3 H2 8079 0.593 2.636 10.619 1.6312 1.0136 -1.1303 66006TIP3 OH2 8080 6.541 7.905 13.059 -0.4337 -0.1978 -0.4821 66006TIP3 H1 8081 6.571 7.971 12.997 0.7153 -1.4292 -1.2924 66006TIP3 H2 8082 6.502 7.836 13.005 0.6460 -1.3236 0.1113 66007TIP3 OH2 8083 10.931 7.445 11.605 -0.0264 -0.1297 -0.1604 66007TIP3 H1 8084 10.933 7.351 11.585 -0.3704 -0.4832 1.3677 66007TIP3 H2 8085 10.981 7.453 11.686 -0.5950 0.9185 0.0920 66008TIP3 OH2 8086 1.382 7.029 14.814 0.2236 0.2076 0.0495 66008TIP3 H1 8087 1.383 6.933 14.813 -1.1814 0.1807 -0.0636 66008TIP3 H2 8088 1.436 7.053 14.739 -1.2585 -0.5562 -1.3312 66009TIP3 OH2 8089 4.966 3.314 12.602 -0.5855 0.7037 -0.2233 66009TIP3 H1 8090 4.941 3.406 12.595 -1.5680 0.6379 1.6966 66009TIP3 H2 8091 5.060 3.316 12.621 -0.7423 1.3495 0.5164 66010TIP3 OH2 8092 3.196 2.887 9.447 -0.8966 -0.1227 0.3029 66010TIP3 H1 8093 3.249 2.961 9.415 -2.2140 0.8945 0.3902 66010TIP3 H2 8094 3.213 2.817 9.384 0.9162 -0.0089 0.5977 66011TIP3 OH2 8095 8.970 5.073 10.369 0.0437 -0.1880 -0.3384 66011TIP3 H1 8096 9.013 5.079 10.284 -1.7617 -1.1601 -1.3782 66011TIP3 H2 8097 8.970 4.980 10.390 -2.5693 -0.4364 -1.0122 66012TIP3 OH2 8098 9.646 1.300 12.882 -0.1244 0.3300 -0.0661 66012TIP3 H1 8099 9.690 1.385 12.881 -0.0796 0.3242 0.8819 66012TIP3 H2 8100 9.693 1.249 12.816 -0.2139 1.0600 -0.7129 66013TIP3 OH2 8101 0.574 3.508 11.912 -0.0815 -0.3070 0.3325 66013TIP3 H1 8102 0.548 3.460 11.991 -2.8766 1.6355 0.7668 66013TIP3 H2 8103 0.491 3.540 11.875 1.1788 -0.5176 -3.0358 66014TIP3 OH2 8104 9.141 2.504 14.169 0.1161 -0.1473 -0.2666 66014TIP3 H1 8105 9.229 2.500 14.131 0.2116 2.0920 -0.4171 66014TIP3 H2 8106 9.156 2.528 14.261 -0.3029 -0.8563 -0.0085 66015TIP3 OH2 8107 7.824 1.449 12.701 0.2616 -0.3905 -0.4072 66015TIP3 H1 8108 7.879 1.458 12.779 -0.4986 0.8908 0.0078 66015TIP3 H2 8109 7.880 1.481 12.629 1.1547 -2.0763 -0.5191 66016TIP3 OH2 8110 2.695 5.242 14.280 0.2731 -0.3683 0.5626 66016TIP3 H1 8111 2.687 5.325 14.232 1.0025 -0.1872 0.7387 66016TIP3 H2 8112 2.627 5.187 14.243 -0.7867 0.5840 1.0213 66017TIP3 OH2 8113 10.176 3.878 10.868 -0.7208 -0.1115 -0.0583 66017TIP3 H1 8114 10.266 3.912 10.860 -0.1671 -1.6908 -1.0017 66017TIP3 H2 8115 10.124 3.939 10.816 0.1479 -0.3188 -1.2175 66018TIP3 OH2 8116 9.839 6.933 11.519 0.4741 0.1978 0.2351 66018TIP3 H1 8117 9.843 7.017 11.565 0.8066 0.8520 -0.9431 66018TIP3 H2 8118 9.745 6.918 11.505 0.4631 1.1864 -0.9392 66019TIP3 OH2 8119 10.268 8.224 13.446 0.3854 -0.1363 0.0087 66019TIP3 H1 8120 10.340 8.266 13.493 0.0969 0.6813 -0.2578 66019TIP3 H2 8121 10.200 8.209 13.512 0.2756 0.3254 0.0039 66020TIP3 OH2 8122 5.121 7.872 9.693 0.1508 0.1782 -0.0161 66020TIP3 H1 8123 5.124 7.802 9.758 -0.7721 0.8466 0.7744 66020TIP3 H2 8124 5.208 7.910 9.694 1.1634 -1.8799 -1.5547 66021TIP3 OH2 8125 0.250 5.841 13.376 0.5797 -0.6455 0.4616 66021TIP3 H1 8126 0.161 5.812 13.351 0.6876 0.5615 -1.5504 66021TIP3 H2 8127 0.307 5.772 13.343 0.4331 -1.3826 1.6846 66022TIP3 OH2 8128 3.313 9.545 11.844 -0.1034 0.0829 0.0906 66022TIP3 H1 8129 3.360 9.611 11.794 0.1761 0.3186 0.6536 66022TIP3 H2 8130 3.379 9.479 11.864 -0.3737 -0.3559 -0.4399 66023TIP3 OH2 8131 11.325 11.296 14.395 0.2621 -0.6731 -0.1051 66023TIP3 H1 8132 11.359 11.304 14.306 0.5892 0.4922 0.1096 66023TIP3 H2 8133 11.234 11.269 14.384 1.3482 -4.7511 -0.6892 66024TIP3 OH2 8134 9.213 10.353 13.367 0.4765 -0.4764 0.0307 66024TIP3 H1 8135 9.296 10.320 13.403 1.4678 0.0304 -1.6995 66024TIP3 H2 8136 9.208 10.444 13.396 0.5077 -0.5154 0.1609 66025TIP3 OH2 8137 8.553 2.109 8.093 0.2377 0.4888 -0.0743 66025TIP3 H1 8138 8.534 2.197 8.125 0.6414 0.5001 0.1363 66025TIP3 H2 8139 8.574 2.059 8.171 1.3987 0.5579 -0.3240 66026TIP3 OH2 8140 8.772 10.740 14.946 0.3595 -0.2437 0.0728 66026TIP3 H1 8141 8.862 10.757 14.975 -0.1196 1.4930 0.7213 66026TIP3 H2 8142 8.718 10.773 15.018 -0.8213 -2.7218 0.4261 66027TIP3 OH2 8143 0.158 0.415 11.760 -0.7557 0.3912 -0.5420 66027TIP3 H1 8144 0.220 0.401 11.688 -1.0342 0.9831 -0.9077 66027TIP3 H2 8145 0.074 0.429 11.716 -1.2781 -0.9929 -0.0282 66028TIP3 OH2 8146 5.686 7.750 12.035 0.9051 -0.1510 -0.1661 66028TIP3 H1 8147 5.700 7.814 11.966 -1.7823 0.5253 -0.1790 66028TIP3 H2 8148 5.709 7.795 12.116 2.0372 -0.2630 -0.4033 66029TIP3 OH2 8149 1.666 3.377 12.823 -0.1598 -0.2031 -0.2712 66029TIP3 H1 8150 1.695 3.297 12.781 0.3376 0.1871 -0.6825 66029TIP3 H2 8151 1.650 3.352 12.914 -2.3817 -1.3284 -0.8948 66030TIP3 OH2 8152 8.579 8.870 13.230 -0.0347 -0.1341 -0.2012 66030TIP3 H1 8153 8.603 8.835 13.144 0.4401 1.4745 -0.7644 66030TIP3 H2 8154 8.656 8.921 13.257 -0.6253 0.3252 0.6471 66031TIP3 OH2 8155 9.820 3.025 10.722 -0.1108 -0.9128 0.1471 66031TIP3 H1 8156 9.792 2.987 10.805 -0.2029 -0.9750 0.0871 66031TIP3 H2 8157 9.913 3.044 10.735 -0.1813 -0.7037 0.3442 66032TIP3 OH2 8158 8.683 1.793 13.953 0.0616 0.5492 -0.5238 66032TIP3 H1 8159 8.724 1.791 14.039 -3.1027 1.7332 1.1329 66032TIP3 H2 8160 8.630 1.713 13.949 1.1184 -0.1329 -1.9576 66033TIP3 OH2 8161 9.342 0.261 8.083 0.1618 0.7154 -0.6674 66033TIP3 H1 8162 9.427 0.281 8.122 0.3051 0.8137 -1.0233 66033TIP3 H2 8163 9.279 0.309 8.137 0.2875 0.2968 -0.1382 66034TIP3 OH2 8164 7.236 10.092 12.077 -0.4360 0.0368 0.8771 66034TIP3 H1 8165 7.173 10.021 12.090 -1.0002 0.7763 2.3699 66034TIP3 H2 8166 7.290 10.062 12.004 1.0571 -3.1263 3.0634 66035TIP3 OH2 8167 4.877 6.577 12.376 0.1936 0.1935 0.1985 66035TIP3 H1 8168 4.911 6.493 12.407 0.0068 -0.4921 -1.3508 66035TIP3 H2 8169 4.852 6.624 12.456 -1.2212 -1.8840 1.0719 66036TIP3 OH2 8170 0.723 8.990 8.478 -0.0902 1.0414 0.5511 66036TIP3 H1 8171 0.715 8.907 8.525 1.7116 -0.1228 -1.0612 66036TIP3 H2 8172 0.665 9.050 8.525 -1.6813 -1.1838 1.6032 66037TIP3 OH2 8173 -0.002 1.651 11.854 -0.3265 -0.7344 -0.0432 66037TIP3 H1 8174 0.034 1.562 11.845 1.6352 0.1195 -1.4188 66037TIP3 H2 8175 0.019 1.694 11.771 -4.1488 0.1125 -0.7641 66038TIP3 OH2 8176 2.934 0.054 14.164 -0.5845 0.5846 1.0850 66038TIP3 H1 8177 3.026 0.051 14.190 0.3866 0.5491 -1.9763 66038TIP3 H2 8178 2.906 -0.038 14.168 -0.1734 0.4567 1.1320 66039TIP3 OH2 8179 7.538 8.655 12.456 -0.2907 -0.7860 1.3134 66039TIP3 H1 8180 7.459 8.601 12.450 -0.4311 -0.4771 0.2327 66039TIP3 H2 8181 7.507 8.739 12.489 -0.2981 -0.8852 1.5664 66040TIP3 OH2 8182 3.111 2.654 14.056 -0.0695 0.2240 -0.7665 66040TIP3 H1 8183 3.144 2.649 14.146 -1.2280 1.4713 -0.2344 66040TIP3 H2 8184 3.026 2.697 14.064 -0.5815 -0.4159 -2.3830 66041TIP3 OH2 8185 11.439 3.848 7.470 -0.2856 -0.5502 -0.2724 66041TIP3 H1 8186 11.508 3.846 7.403 -0.7345 -0.9456 -0.7342 66041TIP3 H2 8187 11.385 3.771 7.451 -0.7762 -0.3183 0.1665 66042TIP3 OH2 8188 8.795 0.213 15.236 0.1121 -0.2105 0.1648 66042TIP3 H1 8189 8.747 0.243 15.158 0.5928 1.3233 0.4162 66042TIP3 H2 8190 8.728 0.207 15.304 -0.2012 -0.9308 -0.1986 66043TIP3 OH2 8191 2.242 1.250 8.187 0.4509 0.1158 0.4373 66043TIP3 H1 8192 2.315 1.201 8.226 0.2766 1.4968 2.6872 66043TIP3 H2 8193 2.174 1.184 8.172 1.0205 -0.6969 1.2964 66044TIP3 OH2 8194 9.755 11.360 11.663 0.1047 -0.0811 0.5367 66044TIP3 H1 8195 9.730 11.296 11.730 -1.1058 -0.8560 -0.6048 66044TIP3 H2 8196 9.685 11.425 11.663 0.4499 0.2943 0.4935 66045TIP3 OH2 8197 1.313 4.735 10.877 0.1445 0.2448 0.8692 66045TIP3 H1 8198 1.397 4.777 10.859 -0.7623 1.7597 -0.0323 66045TIP3 H2 8199 1.257 4.806 10.908 -1.3609 -0.3415 -0.3986 66046TIP3 OH2 8200 1.602 0.801 13.666 -0.0018 -0.1717 0.3660 66046TIP3 H1 8201 1.542 0.743 13.619 -0.5968 0.0352 0.8566 66046TIP3 H2 8202 1.637 0.746 13.736 0.2498 -0.2414 0.1865 66047TIP3 OH2 8203 4.635 1.622 11.760 -0.5431 -0.3165 0.1003 66047TIP3 H1 8204 4.573 1.665 11.818 -1.0363 0.5883 -1.0383 66047TIP3 H2 8205 4.580 1.579 11.694 0.0063 -0.6262 -0.1585 66048TIP3 OH2 8206 4.512 5.284 14.876 0.2709 0.5071 -0.5168 66048TIP3 H1 8207 4.498 5.331 14.958 0.1762 1.4207 -1.0441 66048TIP3 H2 8208 4.602 5.253 14.881 -0.1826 -0.7454 0.5656 66049TIP3 OH2 8209 6.907 8.116 14.684 -0.0481 -0.4690 0.1709 66049TIP3 H1 8210 6.887 8.072 14.601 -0.0983 -2.5234 1.2175 66049TIP3 H2 8211 6.832 8.097 14.740 0.7253 -0.5186 1.2157 66050TIP3 OH2 8212 4.321 0.394 11.097 0.2534 0.2197 -0.2642 66050TIP3 H1 8213 4.259 0.336 11.053 2.8657 0.3774 -4.7573 66050TIP3 H2 8214 4.402 0.343 11.104 0.6959 1.0956 2.3097 66051TIP3 OH2 8215 10.834 1.703 12.485 0.2363 0.0479 -0.0892 66051TIP3 H1 8216 10.894 1.766 12.444 -1.2506 1.1195 -0.7017 66051TIP3 H2 8217 10.873 1.684 12.570 -0.4742 3.7702 1.2340 66052TIP3 OH2 8218 9.882 2.213 8.065 -0.1118 0.0249 -0.0665 66052TIP3 H1 8219 9.961 2.178 8.106 0.3250 0.3100 -0.6567 66052TIP3 H2 8220 9.907 2.228 7.974 -0.1491 2.2170 0.2338 66053TIP3 OH2 8221 7.200 7.491 10.662 0.4918 0.4165 -0.4531 66053TIP3 H1 8222 7.105 7.491 10.676 0.3050 0.7509 -1.6250 66053TIP3 H2 8223 7.230 7.574 10.698 0.3567 0.2857 -0.0318 66054TIP3 OH2 8224 3.079 2.542 10.438 0.1244 0.1922 0.4344 66054TIP3 H1 8225 3.016 2.611 10.459 -0.2299 0.0040 0.0071 66054TIP3 H2 8226 3.124 2.525 10.520 -0.1707 0.5470 0.6729 66055TIP3 OH2 8227 6.753 10.428 13.875 0.1033 0.3466 -0.2017 66055TIP3 H1 8228 6.670 10.441 13.830 0.8322 0.8453 -1.4471 66055TIP3 H2 8229 6.819 10.435 13.806 1.0484 -2.6672 0.2857 66056TIP3 OH2 8230 4.900 5.612 8.450 -0.6803 0.0445 0.1835 66056TIP3 H1 8231 4.934 5.644 8.533 -0.9229 -0.1573 0.3615 66056TIP3 H2 8232 4.945 5.664 8.384 1.5466 -1.6374 0.2882 66057TIP3 OH2 8233 7.033 8.485 8.790 -0.0478 0.0474 0.0312 66057TIP3 H1 8234 6.954 8.508 8.742 0.1212 1.6759 0.4761 66057TIP3 H2 8235 7.012 8.502 8.882 0.2110 -1.3419 0.3735 66058TIP3 OH2 8236 7.737 5.911 9.253 0.3353 0.2069 0.2187 66058TIP3 H1 8237 7.764 5.894 9.343 0.5644 -2.4550 -0.2696 66058TIP3 H2 8238 7.644 5.889 9.252 1.0834 -3.6736 -0.9115 66059TIP3 OH2 8239 4.630 6.075 13.615 0.2052 -0.4746 -0.3839 66059TIP3 H1 8240 4.625 5.980 13.611 -1.4052 -0.4744 0.5726 66059TIP3 H2 8241 4.686 6.093 13.690 -2.1651 -0.7693 1.6066 66060TIP3 OH2 8242 4.303 10.010 11.967 -0.0551 0.1703 0.5368 66060TIP3 H1 8243 4.226 10.068 11.972 -1.1438 -1.1267 -0.3610 66060TIP3 H2 8244 4.303 9.964 12.051 -1.0509 -0.7263 0.0787 66061TIP3 OH2 8245 2.742 6.150 10.916 -0.2463 0.0314 -0.6815 66061TIP3 H1 8246 2.793 6.181 10.841 -0.9580 -0.2770 -1.2993 66061TIP3 H2 8247 2.798 6.082 10.955 0.6384 0.9969 -0.2219 66062TIP3 OH2 8248 10.224 1.020 15.691 0.4055 -0.2337 0.1340 66062TIP3 H1 8249 10.129 1.013 15.703 0.4994 -0.3861 0.8557 66062TIP3 H2 8250 10.242 0.964 15.615 -0.0860 -0.1767 -0.0296 66063TIP3 OH2 8251 5.278 3.146 12.300 0.2496 -0.3409 -0.4502 66063TIP3 H1 8252 5.221 3.087 12.350 0.1602 1.0503 1.1844 66063TIP3 H2 8253 5.282 3.225 12.353 3.1111 -0.0938 -0.8765 66064TIP3 OH2 8254 8.923 0.707 12.739 0.2970 0.5305 -0.5920 66064TIP3 H1 8255 8.961 0.631 12.782 2.1142 1.4703 -0.4321 66064TIP3 H2 8256 8.915 0.772 12.809 -0.1916 0.8585 -0.9462 66065TIP3 OH2 8257 0.739 8.170 10.879 -0.1918 0.7077 0.5234 66065TIP3 H1 8258 0.721 8.096 10.821 -1.8168 0.7251 0.9623 66065TIP3 H2 8259 0.701 8.245 10.835 0.6254 1.1356 0.5264 66066TIP3 OH2 8260 1.321 6.634 11.277 -0.3701 -0.6392 0.1286 66066TIP3 H1 8261 1.234 6.625 11.316 -1.1993 -0.1809 -1.5100 66066TIP3 H2 8262 1.366 6.553 11.300 -0.8640 -0.4718 1.8177 66067TIP3 OH2 8263 7.423 0.247 11.299 0.0244 -0.0457 -0.3106 66067TIP3 H1 8264 7.398 0.339 11.297 3.2877 1.0113 0.2429 66067TIP3 H2 8265 7.400 0.213 11.213 1.5904 2.2354 -1.7430 66068TIP3 OH2 8266 2.590 6.521 11.225 0.1841 -0.1239 -0.4088 66068TIP3 H1 8267 2.604 6.615 11.211 -0.0181 0.1847 1.2611 66068TIP3 H2 8268 2.656 6.497 11.290 -2.0071 -0.3212 1.8493 66069TIP3 OH2 8269 1.036 6.854 10.967 0.3894 -0.2589 0.0760 66069TIP3 H1 8270 1.115 6.902 10.993 -0.0109 -0.0392 0.9209 66069TIP3 H2 8271 0.995 6.909 10.900 -1.3061 1.8486 2.6420 66070TIP3 OH2 8272 1.700 2.221 13.332 0.5300 -0.0606 -0.2449 66070TIP3 H1 8273 1.716 2.181 13.418 -1.4364 -1.9837 -0.6658 66070TIP3 H2 8274 1.709 2.148 13.270 0.9714 1.0867 -1.5600 66071TIP3 OH2 8275 5.255 9.279 11.550 0.0514 0.3785 -0.3965 66071TIP3 H1 8276 5.173 9.324 11.572 0.5536 1.5022 -0.7512 66071TIP3 H2 8277 5.236 9.235 11.467 -0.2504 0.4690 -0.3765 66072TIP3 OH2 8278 9.556 4.142 8.552 -0.0520 0.0969 0.4726 66072TIP3 H1 8279 9.514 4.070 8.598 2.3012 -1.1165 0.8997 66072TIP3 H2 8280 9.490 4.211 8.550 -1.8675 -1.5096 1.4151 66073TIP3 OH2 8281 8.696 5.025 12.812 -0.1997 -0.2188 0.3997 66073TIP3 H1 8282 8.718 5.060 12.725 -1.4050 2.1010 0.9499 66073TIP3 H2 8283 8.602 5.009 12.807 -0.8141 2.3084 1.9347 66074TIP3 OH2 8284 11.279 6.304 12.063 0.6294 0.6961 -0.3498 66074TIP3 H1 8285 11.296 6.373 12.000 -1.1825 0.4963 -1.1317 66074TIP3 H2 8286 11.276 6.348 12.148 1.7491 1.1874 -0.5553 66075TIP3 OH2 8287 4.660 7.767 9.416 -0.1425 0.3414 0.2225 66075TIP3 H1 8288 4.618 7.800 9.337 -0.1926 0.3210 0.2413 66075TIP3 H2 8289 4.753 7.788 9.403 0.2513 -1.8122 -0.9527 66076TIP3 OH2 8290 5.436 9.280 7.845 0.4585 -0.2583 -0.5434 66076TIP3 H1 8291 5.365 9.341 7.866 -0.1611 -1.1623 0.0210 66076TIP3 H2 8292 5.438 9.277 7.750 -0.7345 -0.7671 -0.5613 66077TIP3 OH2 8293 9.197 0.730 13.668 0.2175 -0.1309 0.3837 66077TIP3 H1 8294 9.129 0.688 13.721 0.3146 -1.5127 -0.5303 66077TIP3 H2 8295 9.200 0.820 13.700 0.1169 -0.8355 2.5531 66078TIP3 OH2 8296 0.948 11.398 14.254 0.0977 -0.4074 -0.2531 66078TIP3 H1 8297 0.963 11.479 14.206 0.8352 -1.0890 -1.2215 66078TIP3 H2 8298 0.979 11.416 14.343 0.1370 0.4006 -0.4245 66079TIP3 OH2 8299 6.605 10.360 7.859 -0.5995 -0.2478 -0.1057 66079TIP3 H1 8300 6.661 10.371 7.935 -1.3357 0.0087 0.4047 66079TIP3 H2 8301 6.615 10.268 7.835 1.0792 0.0878 -0.8589 66080TIP3 OH2 8302 -0.012 11.409 10.313 -0.4326 -0.3901 -0.2968 66080TIP3 H1 8303 0.074 11.442 10.339 -1.0103 1.7695 -0.9667 66080TIP3 H2 8304 0.006 11.346 10.243 0.5299 2.3010 -2.6464 66081TIP3 OH2 8305 0.349 1.377 10.431 0.9774 0.7043 0.3304 66081TIP3 H1 8306 0.375 1.285 10.435 1.2895 0.7750 0.0113 66081TIP3 H2 8307 0.431 1.425 10.446 1.4339 0.9544 -2.4436 66082TIP3 OH2 8308 11.205 4.722 11.903 -0.2727 -0.5253 -0.1539 66082TIP3 H1 8309 11.150 4.784 11.856 -0.2648 -1.7707 -1.9252 66082TIP3 H2 8310 11.277 4.774 11.938 -0.2861 0.4695 -1.5600 66083TIP3 OH2 8311 0.401 9.126 12.690 0.5740 0.0387 -0.7647 66083TIP3 H1 8312 0.360 9.068 12.754 1.6281 -0.0733 -0.1667 66083TIP3 H2 8313 0.362 9.100 12.606 -0.1100 -0.4652 -0.3063 66084TIP3 OH2 8314 4.731 1.388 10.712 0.3957 0.8350 -0.4866 66084TIP3 H1 8315 4.752 1.478 10.739 0.1520 0.6684 0.2630 66084TIP3 H2 8316 4.698 1.346 10.791 -1.3419 0.6350 -1.2805 66085TIP3 OH2 8317 9.957 5.566 14.286 0.1853 -0.0917 0.0163 66085TIP3 H1 8318 9.989 5.655 14.300 -0.1912 0.1377 -0.5589 66085TIP3 H2 8319 9.982 5.519 14.366 1.1794 0.2927 -0.0541 66086TIP3 OH2 8320 9.694 2.396 12.611 -0.0805 -0.6382 0.2526 66086TIP3 H1 8321 9.626 2.342 12.650 -0.4035 -0.4123 0.0047 66086TIP3 H2 8322 9.654 2.435 12.533 -0.3055 1.0465 1.1520 66087TIP3 OH2 8323 5.870 8.847 10.704 -0.3900 0.8104 0.1330 66087TIP3 H1 8324 5.885 8.846 10.799 -0.9766 1.4428 0.2348 66087TIP3 H2 8325 5.958 8.846 10.666 -0.1457 0.9916 0.6877 66088TIP3 OH2 8326 6.833 9.457 8.476 -0.0957 0.1597 -0.3017 66088TIP3 H1 8327 6.815 9.493 8.389 -1.0853 -0.1167 -0.2193 66088TIP3 H2 8328 6.783 9.512 8.536 -1.2860 -1.0482 -0.1338 66089TIP3 OH2 8329 8.011 8.386 14.213 0.3674 0.5608 -0.0667 66089TIP3 H1 8330 8.087 8.436 14.183 1.2804 -0.2380 0.8423 66089TIP3 H2 8331 8.048 8.303 14.244 -1.2003 -1.2661 -2.6832 66090TIP3 OH2 8332 8.179 1.430 12.192 -0.0309 0.6128 -0.8159 66090TIP3 H1 8333 8.155 1.480 12.114 0.2545 0.2764 -1.1221 66090TIP3 H2 8334 8.191 1.340 12.160 -1.5354 0.1149 -0.1120 66091TIP3 OH2 8335 9.532 2.840 11.299 -0.2970 -0.0159 -0.0335 66091TIP3 H1 8336 9.455 2.884 11.333 0.0534 0.7846 -0.2413 66091TIP3 H2 8337 9.564 2.898 11.229 0.3472 -0.4522 -0.1139 66092TIP3 OH2 8338 10.459 8.065 7.814 0.4042 -0.4350 -0.0216 66092TIP3 H1 8339 10.541 8.114 7.822 0.6858 -1.2499 2.9777 66092TIP3 H2 8340 10.486 7.974 7.809 -0.3123 -0.6817 0.5083 66093TIP3 OH2 8341 0.806 0.942 13.606 -0.0773 0.6377 0.3825 66093TIP3 H1 8342 0.894 0.979 13.613 0.0972 0.0861 1.2949 66093TIP3 H2 8343 0.764 0.963 13.689 -0.7142 0.6464 0.0668 66094TIP3 OH2 8344 8.667 5.677 13.295 -0.3396 -0.2995 -0.2055 66094TIP3 H1 8345 8.575 5.677 13.269 -0.8831 -0.1035 1.5658 66094TIP3 H2 8346 8.670 5.618 13.371 0.3002 2.1837 1.8493 66095TIP3 OH2 8347 5.412 10.023 8.131 0.0532 -0.3910 0.3462 66095TIP3 H1 8348 5.490 9.971 8.151 0.2345 0.4871 2.0548 66095TIP3 H2 8349 5.349 9.959 8.098 0.9645 -1.3510 0.4032 66096TIP3 OH2 8350 7.687 5.671 15.108 -0.0787 -0.4575 -0.2913 66096TIP3 H1 8351 7.649 5.712 15.030 0.1486 0.2054 -0.0665 66096TIP3 H2 8352 7.611 5.643 15.160 -0.2268 -1.3166 -0.9551 66097TIP3 OH2 8353 2.511 6.350 14.541 0.6923 -0.1553 0.0303 66097TIP3 H1 8354 2.605 6.344 14.528 0.6001 1.8412 -2.2777 66097TIP3 H2 8355 2.483 6.260 14.558 3.0007 -0.7613 0.9085 66098TIP3 OH2 8356 6.884 5.654 13.079 0.0214 0.5968 -0.0157 66098TIP3 H1 8357 6.933 5.655 13.161 -2.3613 1.2546 1.5259 66098TIP3 H2 8358 6.860 5.562 13.067 -1.2588 0.7323 1.1706 66099TIP3 OH2 8359 4.115 9.954 12.391 -0.4444 -0.2949 -0.5505 66099TIP3 H1 8360 4.029 9.956 12.434 -0.5900 0.4431 -0.8529 66099TIP3 H2 8361 4.173 10.001 12.451 -0.0542 -1.4574 0.0238 66100TIP3 OH2 8362 9.530 9.358 10.548 0.0348 -0.5499 -0.3407 66100TIP3 H1 8363 9.508 9.423 10.614 0.0741 -0.2517 -0.6205 66100TIP3 H2 8364 9.445 9.328 10.514 0.0177 -0.6238 -0.2323 66101TIP3 OH2 8365 2.022 3.214 11.282 -0.0788 -0.3537 -0.3019 66101TIP3 H1 8366 2.074 3.294 11.268 1.6718 -1.0859 1.5648 66101TIP3 H2 8367 1.934 3.247 11.301 0.0040 1.0009 -1.9669 66102TIP3 OH2 8368 3.888 11.541 14.525 0.1721 0.6111 -0.5417 66102TIP3 H1 8369 3.964 11.495 14.561 0.7649 1.5192 -0.5968 66102TIP3 H2 8370 3.901 11.633 14.550 -0.7419 0.8343 -0.8304 66103TIP3 OH2 8371 11.520 2.522 13.949 0.6126 0.7189 0.4765 66103TIP3 H1 8372 11.445 2.477 13.989 0.3948 -1.2961 -1.9239 66103TIP3 H2 8373 11.597 2.483 13.991 0.3629 0.0615 0.3379 66104TIP3 OH2 8374 7.304 7.578 15.144 -0.3733 0.2108 0.8392 66104TIP3 H1 8375 7.355 7.603 15.221 -0.4893 0.1731 0.9287 66104TIP3 H2 8376 7.366 7.528 15.090 0.5785 2.6544 -0.4807 66105TIP3 OH2 8377 0.425 9.357 12.410 0.0221 0.6972 -0.2283 66105TIP3 H1 8378 0.446 9.339 12.501 -2.3011 -0.3390 0.1709 66105TIP3 H2 8379 0.403 9.451 12.408 0.1282 0.7328 0.2601 66106TIP3 OH2 8380 9.519 10.015 11.565 -0.3069 -0.2281 0.7096 66106TIP3 H1 8381 9.477 10.017 11.480 2.5077 -1.1488 -0.8468 66106TIP3 H2 8382 9.546 10.106 11.581 0.8833 -0.3544 -0.4009 66107TIP3 OH2 8383 3.622 6.041 11.635 0.1903 -0.5775 -0.1750 66107TIP3 H1 8384 3.529 6.019 11.647 0.0128 -0.3501 -1.0190 66107TIP3 H2 8385 3.624 6.137 11.640 0.4811 -0.6138 0.4510 66108TIP3 OH2 8386 0.196 4.379 12.228 -0.1047 0.4110 0.2994 66108TIP3 H1 8387 0.209 4.460 12.178 -1.9018 0.8267 0.4050 66108TIP3 H2 8388 0.143 4.406 12.304 -1.0161 -0.8850 0.1653 66109TIP3 OH2 8389 6.766 6.789 13.997 -0.2525 0.0278 0.2831 66109TIP3 H1 8390 6.726 6.872 13.971 -2.0728 -1.7483 -3.5306 66109TIP3 H2 8391 6.691 6.732 14.016 0.8387 -1.3105 0.7267 66110TIP3 OH2 8392 6.738 -0.003 13.349 0.0073 0.1090 -0.7519 66110TIP3 H1 8393 6.725 0.088 13.322 -0.1272 0.2311 -0.2868 66110TIP3 H2 8394 6.654 -0.028 13.389 0.6146 0.3645 0.7533 66111TIP3 OH2 8395 2.323 7.099 9.826 0.0572 -0.5861 -0.0553 66111TIP3 H1 8396 2.250 7.038 9.819 0.3144 -0.8468 -0.5556 66111TIP3 H2 8397 2.376 7.082 9.748 0.6673 -0.4235 0.3113 66112TIP3 OH2 8398 10.013 11.410 10.798 0.0209 -0.2542 0.0573 66112TIP3 H1 8399 9.961 11.364 10.864 0.7308 -0.6860 0.3169 66112TIP3 H2 8400 9.969 11.389 10.715 -0.6261 -0.0529 0.3408 66113TIP3 OH2 8401 3.228 8.373 14.141 0.3964 -0.1257 -0.1015 66113TIP3 H1 8402 3.267 8.386 14.055 -0.8653 -0.5484 -0.7607 66113TIP3 H2 8403 3.173 8.451 14.154 0.8973 0.1356 0.5120 66114TIP3 OH2 8404 1.975 9.569 13.773 0.0452 0.1605 -0.3959 66114TIP3 H1 8405 2.038 9.638 13.794 -0.2082 -0.4109 2.8671 66114TIP3 H2 8406 1.892 9.614 13.763 0.3986 0.5968 -1.5385 66115TIP3 OH2 8407 3.218 9.821 11.113 0.1872 0.3524 0.2487 66115TIP3 H1 8408 3.249 9.732 11.098 -0.1665 0.0793 1.0629 66115TIP3 H2 8409 3.126 9.810 11.137 0.7142 0.7157 2.6421 66116TIP3 OH2 8410 3.728 0.300 11.939 -0.3783 -0.1761 -0.5654 66116TIP3 H1 8411 3.777 0.316 11.859 -0.4282 -0.8706 -0.7375 66116TIP3 H2 8412 3.644 0.265 11.910 0.0533 -1.6051 -0.1874 66117TIP3 OH2 8413 1.400 7.905 14.298 -0.5492 -0.3745 0.4207 66117TIP3 H1 8414 1.332 7.941 14.240 0.3578 -1.4777 -1.4544 66117TIP3 H2 8415 1.471 7.970 14.294 -0.5564 -0.3666 0.4183 66118TIP3 OH2 8416 3.516 8.363 13.518 -1.0110 -0.9169 0.2449 66118TIP3 H1 8417 3.588 8.330 13.465 0.4941 0.1049 1.5710 66118TIP3 H2 8418 3.442 8.305 13.497 0.1347 -1.9031 -1.2475 66119TIP3 OH2 8419 1.296 2.574 13.329 -0.2369 0.4090 0.2201 66119TIP3 H1 8420 1.231 2.519 13.286 -0.0678 -0.4150 0.9785 66119TIP3 H2 8421 1.248 2.617 13.399 -0.3566 1.2100 -0.3410 66120TIP3 OH2 8422 9.057 6.880 13.968 -0.2775 0.1014 -0.0647 66120TIP3 H1 8423 9.014 6.831 13.897 2.0774 -1.6631 -0.3720 66120TIP3 H2 8424 9.059 6.819 14.041 0.1842 0.7806 0.4912 66121TIP3 OH2 8425 6.827 2.385 13.977 -0.1445 0.0204 0.4174 66121TIP3 H1 8426 6.905 2.413 13.929 -0.8109 1.6646 0.2034 66121TIP3 H2 8427 6.756 2.387 13.912 -0.5314 -0.5954 0.8067 66122TIP3 OH2 8428 2.652 7.446 14.565 0.0290 -0.2266 0.1120 66122TIP3 H1 8429 2.625 7.411 14.649 1.8248 1.0345 1.2992 66122TIP3 H2 8430 2.631 7.539 14.570 -1.4882 -0.4188 -1.5983 66123TIP3 OH2 8431 4.869 9.725 13.309 0.5295 -0.2579 -0.1845 66123TIP3 H1 8432 4.908 9.650 13.355 -0.4712 -0.9333 -0.4048 66123TIP3 H2 8433 4.884 9.799 13.367 1.0870 -0.7165 0.2790 66124TIP3 OH2 8434 9.565 8.416 12.419 0.3177 -0.2039 0.2025 66124TIP3 H1 8435 9.563 8.442 12.327 -0.2463 -0.3881 0.1587 66124TIP3 H2 8436 9.485 8.453 12.456 -1.3330 -3.0805 -0.2063 66125TIP3 OH2 8437 3.874 1.664 9.601 1.0329 -0.0514 0.1365 66125TIP3 H1 8438 3.943 1.609 9.564 1.3412 -1.5728 2.7036 66125TIP3 H2 8439 3.804 1.663 9.536 2.9156 0.6113 -2.0399 66126TIP3 OH2 8440 3.193 4.330 12.058 0.4020 0.5565 -0.5517 66126TIP3 H1 8441 3.237 4.312 12.141 -0.2628 1.0054 -0.0856 66126TIP3 H2 8442 3.117 4.383 12.083 -0.5973 -0.4944 -1.2870 66127TIP3 OH2 8443 5.034 11.301 8.914 -0.1189 -0.4033 -0.2164 66127TIP3 H1 8444 5.109 11.275 8.968 -1.9342 -1.2322 2.0926 66127TIP3 H2 8445 5.005 11.220 8.872 -0.1034 -0.2145 -0.5940 66128TIP3 OH2 8446 2.047 1.167 9.026 -0.2450 0.2409 -0.2034 66128TIP3 H1 8447 1.972 1.108 9.037 -0.9445 1.3777 1.5994 66128TIP3 H2 8448 2.011 1.254 9.037 1.0006 0.9582 -1.5118 66129TIP3 OH2 8449 9.412 1.470 7.110 -0.2753 0.1597 -0.4950 66129TIP3 H1 8450 9.442 1.380 7.104 -1.2417 -0.3007 1.1011 66129TIP3 H2 8451 9.482 1.516 7.157 -0.3291 -0.0423 -0.2137 66130TIP3 OH2 8452 5.588 4.139 8.008 0.1472 0.3181 -0.0972 66130TIP3 H1 8453 5.568 4.228 7.979 0.0101 0.3707 0.1605 66130TIP3 H2 8454 5.661 4.112 7.952 -0.4747 0.2164 -0.8842 66131TIP3 OH2 8455 3.348 5.426 12.895 -0.6637 -0.0367 -0.5730 66131TIP3 H1 8456 3.308 5.482 12.962 1.1244 2.0177 -1.1042 66131TIP3 H2 8457 3.321 5.466 12.812 0.7345 0.1629 -0.9587 66132TIP3 OH2 8458 4.140 5.391 12.813 -0.1844 0.4308 -0.2953 66132TIP3 H1 8459 4.209 5.406 12.877 -2.2298 2.0065 1.7499 66132TIP3 H2 8460 4.177 5.421 12.729 1.7960 0.5569 0.5776 66133TIP3 OH2 8461 3.242 5.941 9.588 -0.3164 -0.0939 -0.1941 66133TIP3 H1 8462 3.166 5.908 9.635 -0.6033 -0.4925 -0.9328 66133TIP3 H2 8463 3.285 5.863 9.553 0.2002 0.1587 -0.1380 66134TIP3 OH2 8464 6.565 2.260 7.992 -0.5532 -0.0277 0.0161 66134TIP3 H1 8465 6.473 2.258 8.021 -0.8559 1.2206 -0.7957 66134TIP3 H2 8466 6.562 2.299 7.905 0.8629 1.2483 0.4952 66135TIP3 OH2 8467 8.132 6.095 13.867 0.1907 0.1972 0.0269 66135TIP3 H1 8468 8.127 6.029 13.799 0.6028 1.2079 -1.0091 66135TIP3 H2 8469 8.186 6.165 13.830 1.7439 0.1163 1.9593 66136TIP3 OH2 8470 1.705 1.015 13.186 -0.1401 -0.3029 -0.5169 66136TIP3 H1 8471 1.693 1.036 13.278 1.0259 1.4400 -0.7152 66136TIP3 H2 8472 1.678 1.095 13.140 0.7178 -0.6042 -1.5822 66137TIP3 OH2 8473 4.026 8.166 14.238 0.5126 -0.4893 0.0832 66137TIP3 H1 8474 4.043 8.250 14.280 1.3555 -0.3921 -0.4287 66137TIP3 H2 8475 4.081 8.104 14.285 1.6977 -0.3280 -1.0362 66138TIP3 OH2 8476 4.170 5.429 13.249 0.2315 0.5277 -0.1302 66138TIP3 H1 8477 4.170 5.396 13.339 1.7346 1.5511 0.2905 66138TIP3 H2 8478 4.081 5.461 13.235 0.2739 1.4502 1.4432 66139TIP3 OH2 8479 3.754 0.453 7.228 0.2018 -0.2932 -0.3067 66139TIP3 H1 8480 3.686 0.521 7.230 1.6702 1.3492 -2.3185 66139TIP3 H2 8481 3.821 0.484 7.289 0.2849 -0.6548 -0.2112 66140TIP3 OH2 8482 7.997 4.896 11.842 -0.0296 0.0525 -0.6720 66140TIP3 H1 8483 7.939 4.928 11.911 -2.0805 1.2414 -2.7832 66140TIP3 H2 8484 8.071 4.957 11.842 -0.6535 0.8279 -0.3446 66141TIP3 OH2 8485 3.774 8.441 11.738 -0.7881 -0.1950 0.3599 66141TIP3 H1 8486 3.803 8.383 11.809 1.1202 1.1511 0.7796 66141TIP3 H2 8487 3.724 8.510 11.783 1.2935 1.2399 0.6838 66142TIP3 OH2 8488 2.211 2.551 13.365 -0.3448 -0.0203 -0.1736 66142TIP3 H1 8489 2.293 2.551 13.416 -0.3520 1.1293 -0.1256 66142TIP3 H2 8490 2.204 2.462 13.330 1.5529 0.1797 -1.1782 66143TIP3 OH2 8491 8.380 10.196 8.375 0.0427 -0.1476 -0.1742 66143TIP3 H1 8492 8.424 10.224 8.295 0.3048 0.4498 0.1751 66143TIP3 H2 8493 8.317 10.265 8.394 -2.0112 -1.5824 -1.3732 66144TIP3 OH2 8494 9.959 7.146 9.443 -0.2345 -0.0442 -0.4327 66144TIP3 H1 8495 9.932 7.061 9.479 0.1923 -1.6360 -3.4707 66144TIP3 H2 8496 10.044 7.163 9.483 1.5696 -3.1424 -2.4761 66145TIP3 OH2 8497 3.234 10.458 13.245 -0.3081 0.3266 0.3950 66145TIP3 H1 8498 3.173 10.407 13.191 -0.1641 -0.2938 0.8110 66145TIP3 H2 8499 3.311 10.402 13.252 0.1500 0.9271 0.2310 66146TIP3 OH2 8500 11.374 2.468 13.713 -0.0064 0.5417 -0.0534 66146TIP3 H1 8501 11.434 2.463 13.788 -0.1610 -0.1690 0.0276 66146TIP3 H2 8502 11.330 2.552 13.723 -0.3169 0.2755 0.8812 66147TIP3 OH2 8503 2.278 5.412 14.465 -0.1655 0.2808 -0.2373 66147TIP3 H1 8504 2.343 5.346 14.445 -2.1801 -1.5146 -1.2342 66147TIP3 H2 8505 2.287 5.477 14.395 -0.7227 -0.9836 -1.5299 66148TIP3 OH2 8506 10.065 0.360 8.729 -0.0297 0.1644 0.3258 66148TIP3 H1 8507 10.034 0.376 8.818 0.7425 1.3172 0.4075 66148TIP3 H2 8508 10.054 0.444 8.685 -0.9839 -0.5444 -0.8681 66149TIP3 OH2 8509 3.241 1.659 10.047 -0.5553 0.2587 -0.1959 66149TIP3 H1 8510 3.313 1.719 10.028 0.0559 -0.8523 -1.5668 66149TIP3 H2 8511 3.228 1.611 9.966 0.0251 -2.5543 1.2413 66150TIP3 OH2 8512 6.129 9.383 14.437 -0.0746 -0.2121 -0.3605 66150TIP3 H1 8513 6.184 9.338 14.502 0.3545 -1.3587 -1.4791 66150TIP3 H2 8514 6.040 9.359 14.462 0.0088 0.3257 0.4965 66151TIP3 OH2 8515 10.848 0.822 14.688 -0.4610 -0.4710 0.1784 66151TIP3 H1 8516 10.795 0.742 14.693 -0.7585 -0.2911 -0.0603 66151TIP3 H2 8517 10.922 0.805 14.747 -0.3428 -1.0544 -0.1259 66152TIP3 OH2 8518 5.500 2.165 13.436 0.0735 -0.1931 0.3531 66152TIP3 H1 8519 5.450 2.142 13.514 0.3690 -1.2027 0.2605 66152TIP3 H2 8520 5.528 2.080 13.400 1.1395 0.3220 -0.0551 66153TIP3 OH2 8521 7.043 0.326 9.375 -0.0369 -0.2503 -0.2610 66153TIP3 H1 8522 7.102 0.270 9.325 -0.0913 -0.8306 0.3045 66153TIP3 H2 8523 7.048 0.411 9.332 0.1434 -0.6545 -1.0623 66154TIP3 OH2 8524 9.121 7.921 10.030 -0.5354 0.2295 -0.0761 66154TIP3 H1 8525 9.052 7.952 9.972 -1.0830 -1.0565 -0.1420 66154TIP3 H2 8526 9.127 7.828 10.013 1.9900 0.4607 -0.8426 66155TIP3 OH2 8527 0.494 9.204 14.437 1.0996 -0.0512 0.4157 66155TIP3 H1 8528 0.507 9.299 14.445 0.7456 -0.0159 0.5873 66155TIP3 H2 8529 0.522 9.184 14.348 2.0018 0.0720 0.6691 66156TIP3 OH2 8530 5.173 7.284 13.678 -0.7675 0.3333 -0.4977 66156TIP3 H1 8531 5.181 7.347 13.750 -1.7795 -0.6206 0.4804 66156TIP3 H2 8532 5.098 7.230 13.701 -0.6019 -0.5297 -1.8715 66157TIP3 OH2 8533 9.474 11.049 10.347 0.3498 -0.3637 -0.0325 66157TIP3 H1 8534 9.450 10.983 10.413 1.0695 0.0741 0.6878 66157TIP3 H2 8535 9.499 11.126 10.399 2.7020 -0.5821 -0.7254 66158TIP3 OH2 8536 0.893 0.154 13.411 -0.2111 0.1309 -0.2583 66158TIP3 H1 8537 0.950 0.186 13.481 2.0836 -1.3598 -1.3296 66158TIP3 H2 8538 0.923 0.199 13.332 -0.2803 -0.9082 -0.8949 66159TIP3 OH2 8539 8.526 7.218 12.136 0.2933 0.2289 -0.2547 66159TIP3 H1 8540 8.585 7.277 12.184 -0.0617 0.3434 0.0427 66159TIP3 H2 8541 8.505 7.265 12.056 -0.8723 1.0033 0.4736 66160TIP3 OH2 8542 0.051 4.805 10.143 0.8528 -0.0721 -0.2479 66160TIP3 H1 8543 0.123 4.776 10.086 0.1131 0.0984 -1.3052 66160TIP3 H2 8544 0.030 4.729 10.196 1.9200 -0.0727 0.1847 66161TIP3 OH2 8545 8.561 1.480 10.318 0.3313 0.0536 -0.9038 66161TIP3 H1 8546 8.500 1.406 10.307 1.4002 -0.7409 -1.8119 66161TIP3 H2 8547 8.643 1.449 10.278 1.6633 0.6993 1.2048 66162TIP3 OH2 8548 3.789 4.910 9.742 -0.2152 -0.5248 -0.2014 66162TIP3 H1 8549 3.737 4.927 9.664 -1.1717 0.4689 0.6183 66162TIP3 H2 8550 3.755 4.827 9.775 0.3784 -1.0872 -0.9696 66163TIP3 OH2 8551 1.017 4.625 13.288 -0.2026 -0.0253 -0.6655 66163TIP3 H1 8552 1.094 4.630 13.232 -0.9020 -0.8528 -1.7610 66163TIP3 H2 8553 0.965 4.702 13.264 0.3315 0.6210 0.1881 66164TIP3 OH2 8554 5.509 5.903 9.761 0.2053 0.3112 0.4745 66164TIP3 H1 8555 5.480 5.834 9.821 0.1648 -0.0516 0.0460 66164TIP3 H2 8556 5.449 5.897 9.687 1.2256 -0.3075 -0.3261 66165TIP3 OH2 8557 10.172 9.787 13.411 0.0035 0.1859 0.0185 66165TIP3 H1 8558 10.167 9.874 13.449 -0.1836 -0.8753 2.6668 66165TIP3 H2 8559 10.105 9.737 13.458 0.1903 -1.4037 -1.3349 66166TIP3 OH2 8560 5.679 10.593 12.194 -0.3843 0.3761 -0.6756 66166TIP3 H1 8561 5.620 10.646 12.248 1.4317 1.1935 0.6077 66166TIP3 H2 8562 5.766 10.608 12.232 0.7693 -0.2411 -2.9167 66167TIP3 OH2 8563 4.282 11.402 7.171 -0.2678 0.1966 -0.5854 66167TIP3 H1 8564 4.293 11.307 7.181 -0.8558 0.1534 -0.3016 66167TIP3 H2 8565 4.188 11.414 7.160 -0.3782 0.8729 0.9019 66168TIP3 OH2 8566 8.155 10.359 14.674 -0.2412 -0.1510 0.2593 66168TIP3 H1 8567 8.171 10.402 14.758 2.5916 -1.3786 0.4699 66168TIP3 H2 8568 8.117 10.274 14.698 0.1567 -0.3231 0.2928 66169TIP3 OH2 8569 4.146 9.590 12.765 -0.0301 -0.5541 -0.3251 66169TIP3 H1 8570 4.079 9.578 12.832 1.0359 0.7694 1.0389 66169TIP3 H2 8571 4.216 9.530 12.790 0.5048 0.1726 -0.0798 66170TIP3 OH2 8572 6.992 7.303 10.851 0.1811 0.0043 0.0542 66170TIP3 H1 8573 6.916 7.245 10.846 0.5055 -0.5128 0.9585 66170TIP3 H2 8574 7.013 7.307 10.944 0.5762 1.0488 -0.0691 66171TIP3 OH2 8575 1.059 0.132 11.883 0.7155 -0.0769 -0.6651 66171TIP3 H1 8576 1.079 0.099 11.971 -0.4411 -1.0057 -0.7124 66171TIP3 H2 8577 1.138 0.176 11.855 0.2629 2.6732 1.9052 66172TIP3 OH2 8578 6.748 0.841 14.528 -0.7139 0.0747 0.3465 66172TIP3 H1 8579 6.693 0.913 14.558 1.0056 1.2483 0.8392 66172TIP3 H2 8580 6.759 0.857 14.434 -0.8495 0.0879 0.3326 66173TIP3 OH2 8581 8.479 0.430 9.707 0.1069 -0.0170 -0.1278 66173TIP3 H1 8582 8.390 0.399 9.691 -1.2352 3.8729 -1.4200 66173TIP3 H2 8583 8.521 0.426 9.621 -0.1883 1.6471 -0.3994 66174TIP3 OH2 8584 4.922 1.610 14.465 -0.5109 0.2117 -0.0679 66174TIP3 H1 8585 4.876 1.576 14.542 -1.1088 0.5610 -0.2664 66174TIP3 H2 8586 4.862 1.595 14.392 0.8537 -1.9725 -0.8415 66175TIP3 OH2 8587 1.428 5.820 14.248 0.1196 0.1226 -0.3007 66175TIP3 H1 8588 1.410 5.913 14.253 -3.6395 -0.4167 -1.0970 66175TIP3 H2 8589 1.402 5.785 14.333 -2.2829 -0.5949 -1.2375 66176TIP3 OH2 8590 0.727 11.383 11.618 -0.3752 0.0928 0.0292 66176TIP3 H1 8591 0.634 11.400 11.605 -0.2444 -0.1716 -1.3670 66176TIP3 H2 8592 0.749 11.430 11.699 -1.6564 0.3566 0.2386 66177TIP3 OH2 8593 10.942 1.276 9.480 -0.1881 -0.1609 -0.0837 66177TIP3 H1 8594 10.913 1.199 9.529 0.6556 -0.9343 -0.7650 66177TIP3 H2 8595 10.861 1.323 9.459 -0.6270 -0.2962 1.2372 66178TIP3 OH2 8596 10.481 3.214 14.104 -0.4591 -0.5788 0.6096 66178TIP3 H1 8597 10.425 3.140 14.082 0.0269 -1.2654 1.6131 66178TIP3 H2 8598 10.485 3.214 14.199 -0.2692 0.6168 0.6183 66179TIP3 OH2 8599 3.972 11.006 13.701 -0.9891 -0.5887 -0.1405 66179TIP3 H1 8600 4.052 10.959 13.726 -0.8814 -0.3341 0.0019 66179TIP3 H2 8601 4.004 11.089 13.665 -0.9949 -1.8113 -3.2526 66180TIP3 OH2 8602 10.753 4.651 12.768 0.6532 0.4860 0.2406 66180TIP3 H1 8603 10.812 4.706 12.717 2.4754 -1.5792 -0.0237 66180TIP3 H2 8604 10.665 4.680 12.742 1.5210 1.4022 -1.9506 66181TIP3 OH2 8605 1.947 3.301 13.840 -0.1741 0.2289 0.7124 66181TIP3 H1 8606 2.021 3.349 13.878 0.1014 -0.9609 1.7393 66181TIP3 H2 8607 1.869 3.348 13.871 0.1179 1.9352 -0.9782 66182TIP3 OH2 8608 1.259 2.077 11.752 0.1688 -0.4419 0.3948 66182TIP3 H1 8609 1.276 2.171 11.761 -0.6113 -0.3265 0.8384 66182TIP3 H2 8610 1.164 2.071 11.743 0.2083 -1.1920 0.4066 66183TIP3 OH2 8611 1.225 3.245 14.580 -0.5731 0.3990 -0.4019 66183TIP3 H1 8612 1.231 3.226 14.674 2.2749 1.6574 -0.2266 66183TIP3 H2 8613 1.285 3.182 14.539 1.5955 2.5839 -0.8161 66184TIP3 OH2 8614 4.053 6.839 13.782 0.5548 -0.2893 0.8338 66184TIP3 H1 8615 4.071 6.849 13.876 -0.0216 -0.9567 1.0267 66184TIP3 H2 8616 4.120 6.891 13.739 0.8270 0.0269 1.6209 66185TIP3 OH2 8617 7.640 3.766 14.351 0.0337 -0.7969 -0.0179 66185TIP3 H1 8618 7.647 3.753 14.256 -0.2835 -0.3494 -0.1078 66185TIP3 H2 8619 7.583 3.842 14.360 1.4801 0.2763 0.4888 66186TIP3 OH2 8620 8.554 7.455 10.026 -0.7718 0.1583 -0.2102 66186TIP3 H1 8621 8.645 7.478 10.007 -0.5084 -2.7492 -3.4943 66186TIP3 H2 8622 8.502 7.524 9.984 -0.1747 1.6369 1.3694 66187TIP3 OH2 8623 7.855 2.255 14.747 -0.2867 -0.5416 -0.4962 66187TIP3 H1 8624 7.883 2.332 14.698 0.0732 -1.1202 -1.2155 66187TIP3 H2 8625 7.811 2.291 14.824 1.0894 0.3857 -0.1104 66188TIP3 OH2 8626 0.622 0.940 12.672 -0.0271 -0.0099 -0.2850 66188TIP3 H1 8627 0.615 0.995 12.594 -0.2536 1.8928 1.0167 66188TIP3 H2 8628 0.533 0.911 12.689 -0.0267 -0.1625 -0.5366 66189TIP3 OH2 8629 11.304 6.826 13.980 -0.2385 0.3663 0.7134 66189TIP3 H1 8630 11.210 6.815 13.967 -0.3213 1.0188 0.7002 66189TIP3 H2 8631 11.312 6.854 14.072 -0.1080 0.8112 0.5706 66190TIP3 OH2 8632 7.318 2.429 9.033 0.0683 0.2322 0.0111 66190TIP3 H1 8633 7.229 2.393 9.036 -0.0534 0.4784 -0.5773 66190TIP3 H2 8634 7.370 2.361 8.991 0.4287 -0.4432 1.4772 66191TIP3 OH2 8635 2.178 8.641 9.253 -0.0018 -0.8841 0.5167 66191TIP3 H1 8636 2.123 8.605 9.184 0.7481 0.0907 -0.6213 66191TIP3 H2 8637 2.264 8.602 9.239 0.2964 -0.2571 0.5508 66192TIP3 OH2 8638 7.093 5.105 11.198 -0.0054 -0.1038 -0.8749 66192TIP3 H1 8639 7.154 5.048 11.151 2.2336 -0.1389 1.7437 66192TIP3 H2 8640 7.100 5.189 11.154 -0.7829 -0.9462 -2.7262 66193TIP3 OH2 8641 6.159 0.521 12.585 0.3263 -0.0296 -0.2113 66193TIP3 H1 8642 6.230 0.529 12.648 0.4180 -1.2366 -0.1471 66193TIP3 H2 8643 6.202 0.525 12.500 0.0542 3.2514 -0.3209 66194TIP3 OH2 8644 9.785 10.764 10.454 -0.0038 -0.3949 -0.0894 66194TIP3 H1 8645 9.738 10.797 10.377 1.0969 0.6144 -0.3617 66194TIP3 H2 8646 9.849 10.704 10.418 1.8358 1.5351 -0.2413 66195TIP3 OH2 8647 7.597 3.836 11.435 -0.2954 0.2093 0.0778 66195TIP3 H1 8648 7.589 3.841 11.531 -0.6086 0.3786 0.0457 66195TIP3 H2 8649 7.625 3.746 11.418 -1.1055 -0.0947 0.2811 66196TIP3 OH2 8650 10.374 9.955 11.006 0.2161 0.0029 0.2599 66196TIP3 H1 8651 10.345 9.968 11.096 -0.8387 -0.7507 0.0578 66196TIP3 H2 8652 10.461 9.917 11.013 0.3427 0.4152 0.9482 66197TIP3 OH2 8653 4.740 1.041 14.259 -0.2091 0.5276 -0.2077 66197TIP3 H1 8654 4.778 0.974 14.315 -1.9216 0.3920 0.8848 66197TIP3 H2 8655 4.746 1.121 14.311 1.0420 1.0569 -1.1490 66198TIP3 OH2 8656 4.002 10.305 13.382 0.2109 -0.0131 -0.4125 66198TIP3 H1 8657 4.056 10.374 13.420 1.0295 -1.7703 1.7602 66198TIP3 H2 8658 3.921 10.351 13.356 0.5595 1.7176 1.3032 66199TIP3 OH2 8659 9.457 9.842 11.013 0.1319 -0.0670 0.2008 66199TIP3 H1 8660 9.494 9.774 11.069 -0.7302 -0.8943 -0.1935 66199TIP3 H2 8661 9.501 9.830 10.929 -1.4721 -1.5676 -0.5095 66200TIP3 OH2 8662 0.632 7.875 12.475 0.0906 -0.5212 -0.1723 66200TIP3 H1 8663 0.716 7.886 12.429 -0.0276 0.3244 -0.1946 66200TIP3 H2 8664 0.656 7.871 12.568 -0.0104 2.3565 0.0644 66201TIP3 OH2 8665 10.577 7.947 12.438 0.1857 -0.3574 0.4058 66201TIP3 H1 8666 10.565 7.913 12.527 -0.5190 -0.6141 0.2187 66201TIP3 H2 8667 10.580 8.042 12.449 0.5157 -0.4042 0.7453 66202TIP3 OH2 8668 6.212 0.975 13.585 0.2757 -0.3022 -0.1977 66202TIP3 H1 8669 6.238 1.054 13.537 -1.9853 0.0459 -0.9657 66202TIP3 H2 8670 6.189 0.912 13.517 -1.2610 -0.4201 0.4048 66203TIP3 OH2 8671 9.332 1.482 10.214 -0.1042 -0.0024 -0.7238 66203TIP3 H1 8672 9.366 1.393 10.225 -0.5808 0.0614 1.7879 66203TIP3 H2 8673 9.403 1.539 10.244 0.3703 0.5456 -2.7458 66204TIP3 OH2 8674 2.307 6.165 12.352 0.3800 0.3213 -0.4447 66204TIP3 H1 8675 2.288 6.128 12.439 0.2332 1.2523 -0.0665 66204TIP3 H2 8676 2.252 6.243 12.347 0.6122 0.4404 -1.2656 66205TIP3 OH2 8677 4.231 0.417 13.461 -0.3407 0.5871 0.2804 66205TIP3 H1 8678 4.162 0.383 13.404 1.4032 1.8508 -2.8610 66205TIP3 H2 8679 4.225 0.512 13.452 0.7168 0.7902 1.3693 66206TIP3 OH2 8680 2.825 0.413 15.434 0.3277 0.2376 -0.4184 66206TIP3 H1 8681 2.752 0.408 15.496 0.3327 -0.5205 -0.4668 66206TIP3 H2 8682 2.796 0.478 15.369 -1.5267 -1.9522 -1.9536 66207TIP3 OH2 8683 5.844 4.355 11.143 0.2141 -0.2529 0.9680 66207TIP3 H1 8684 5.882 4.416 11.080 1.4084 0.6124 2.4509 66207TIP3 H2 8685 5.864 4.269 11.108 0.6084 0.2049 0.0284 66208TIP3 OH2 8686 7.466 10.206 14.377 0.6045 -0.0653 0.5006 66208TIP3 H1 8687 7.405 10.150 14.426 -0.3131 1.6733 1.4404 66208TIP3 H2 8688 7.411 10.278 14.345 1.4511 -0.4209 -1.9631 66209TIP3 OH2 8689 1.170 4.716 8.220 0.7955 -0.3703 -0.4050 66209TIP3 H1 8690 1.163 4.680 8.309 -1.5989 -2.0389 -1.1673 66209TIP3 H2 8691 1.085 4.757 8.204 -0.1205 -2.8994 -2.9659 66210TIP3 OH2 8692 7.702 2.760 9.290 0.3162 0.4221 -0.3789 66210TIP3 H1 8693 7.705 2.855 9.282 1.1070 0.2778 -3.0008 66210TIP3 H2 8694 7.790 2.735 9.317 0.0066 0.4390 0.6682 66211TIP3 OH2 8695 11.171 7.771 12.308 0.3176 -0.2768 -0.1112 66211TIP3 H1 8696 11.245 7.825 12.333 -0.1069 0.2714 -0.0108 66211TIP3 H2 8697 11.197 7.681 12.329 0.3684 0.0650 1.3266 66212TIP3 OH2 8698 6.048 1.426 13.088 -0.0329 0.8422 -0.4882 66212TIP3 H1 8699 6.020 1.507 13.130 -0.2245 0.1226 0.8106 66212TIP3 H2 8700 5.967 1.378 13.071 0.0408 1.1136 -1.7042 66213TIP3 OH2 8701 0.881 9.455 8.883 0.1004 -0.0392 0.1010 66213TIP3 H1 8702 0.897 9.409 8.801 -0.7634 -0.9836 0.4356 66213TIP3 H2 8703 0.966 9.494 8.906 1.2458 -2.5430 0.4358 66214TIP3 OH2 8704 9.545 6.037 13.558 -0.5284 0.3190 -0.4074 66214TIP3 H1 8705 9.456 6.055 13.590 -0.8714 -0.9450 -0.5887 66214TIP3 H2 8706 9.549 5.942 13.550 1.2461 0.2539 0.7105 66215TIP3 OH2 8707 1.818 10.891 10.008 0.3892 0.4284 0.0872 66215TIP3 H1 8708 1.902 10.922 10.041 0.5443 -0.5999 0.7073 66215TIP3 H2 8709 1.806 10.806 10.049 -0.0008 -0.3565 -1.5620 66216TIP3 OH2 8710 3.997 8.836 14.821 0.1938 0.1303 0.3531 66216TIP3 H1 8711 4.011 8.901 14.753 2.9813 0.0960 0.7743 66216TIP3 H2 8712 3.992 8.753 14.774 -2.1375 0.4451 -0.0771 66217TIP3 OH2 8713 11.546 0.293 14.763 -0.0578 0.4825 0.2529 66217TIP3 H1 8714 11.549 0.245 14.680 0.8137 0.3992 0.3183 66217TIP3 H2 8715 11.453 0.298 14.785 -0.2155 -0.5469 -0.1176 66218TIP3 OH2 8716 3.767 10.723 13.484 -0.3477 -0.4311 -0.0081 66218TIP3 H1 8717 3.672 10.714 13.479 -0.2638 -1.3773 -0.2122 66218TIP3 H2 8718 3.788 10.701 13.575 -0.3914 0.6199 0.2677 66219TIP3 OH2 8719 3.657 6.768 11.016 0.6653 0.6100 0.0333 66219TIP3 H1 8720 3.720 6.759 10.944 0.9072 -0.2707 0.3498 66219TIP3 H2 8721 3.682 6.701 11.079 -2.7912 -2.3926 -1.4552 66220TIP3 OH2 8722 4.024 11.487 9.875 0.4486 0.8091 -0.0433 66220TIP3 H1 8723 3.932 11.512 9.890 -0.8327 -2.1709 -1.9383 66220TIP3 H2 8724 4.058 11.556 9.818 -1.4050 0.8151 -1.2364 66221TIP3 OH2 8725 4.285 6.690 14.382 0.6102 -0.5820 0.0165 66221TIP3 H1 8726 4.318 6.691 14.472 -1.7477 0.7408 0.9685 66221TIP3 H2 8727 4.214 6.625 14.384 -0.2176 0.2778 -0.5529 66222TIP3 OH2 8728 10.659 2.297 8.924 -0.2331 -0.1835 0.2695 66222TIP3 H1 8729 10.751 2.283 8.903 -0.0536 -0.4916 1.2335 66222TIP3 H2 8730 10.612 2.235 8.867 0.1267 0.1581 -0.4132 66223TIP3 OH2 8731 0.285 7.787 14.115 -0.7645 0.0257 0.2445 66223TIP3 H1 8732 0.312 7.863 14.063 -0.5588 -0.4662 -0.3741 66223TIP3 H2 8733 0.343 7.789 14.191 1.2581 -1.1305 -1.1632 66224TIP3 OH2 8734 3.845 8.483 10.835 0.0328 -0.1059 0.5729 66224TIP3 H1 8735 3.914 8.418 10.825 0.0274 0.1407 -1.4591 66224TIP3 H2 8736 3.772 8.435 10.872 -0.3748 -1.6088 -1.9734 66225TIP3 OH2 8737 7.877 6.675 14.053 -0.2402 -0.4577 0.3601 66225TIP3 H1 8738 7.900 6.582 14.053 0.0782 -0.4000 -0.9397 66225TIP3 H2 8739 7.961 6.721 14.046 -0.5002 -0.1680 -1.5160 66226TIP3 OH2 8740 3.119 3.899 12.343 0.2643 0.0294 0.0292 66226TIP3 H1 8741 3.052 3.967 12.348 -0.7806 -1.0487 1.7581 66226TIP3 H2 8742 3.082 3.834 12.284 0.9925 0.6188 -1.1223 66227TIP3 OH2 8743 5.861 10.851 13.590 0.4943 -0.3317 0.0162 66227TIP3 H1 8744 5.902 10.930 13.553 0.9906 -0.7274 -0.2980 66227TIP3 H2 8745 5.807 10.817 13.519 -0.4655 0.2401 0.4622 66228TIP3 OH2 8746 0.186 0.727 12.898 -0.0515 -0.0962 0.0458 66228TIP3 H1 8747 0.172 0.644 12.852 -0.5623 0.4788 -0.8547 66228TIP3 H2 8748 0.232 0.702 12.978 -2.6181 -1.5823 1.1655 66229TIP3 OH2 8749 2.064 1.695 13.671 0.0595 -0.4048 0.0222 66229TIP3 H1 8750 2.067 1.604 13.641 0.0367 -0.3219 -0.2309 66229TIP3 H2 8751 2.107 1.693 13.756 1.8066 -0.3247 -0.8118 66230TIP3 OH2 8752 4.262 0.118 10.096 -0.0194 -0.1920 -0.1849 66230TIP3 H1 8753 4.213 0.058 10.152 0.1600 0.3256 0.5446 66230TIP3 H2 8754 4.214 0.201 10.102 0.3672 0.0414 -0.2804 66231TIP3 OH2 8755 9.534 4.337 10.726 -0.2062 -0.3965 -0.5771 66231TIP3 H1 8756 9.470 4.402 10.695 0.9292 0.8958 -0.2932 66231TIP3 H2 8757 9.550 4.282 10.650 -0.9551 -0.1613 -0.9198 66232TIP3 OH2 8758 2.744 6.262 15.534 0.0587 -0.5647 -0.1206 66232TIP3 H1 8759 2.785 6.204 15.598 -0.1466 -1.6713 -0.9560 66232TIP3 H2 8760 2.797 6.252 15.455 0.3969 0.8917 -0.1226 66233TIP3 OH2 8761 9.321 9.488 9.864 -0.1937 0.0491 -0.0083 66233TIP3 H1 8762 9.248 9.439 9.825 0.4402 -1.0204 0.1015 66233TIP3 H2 8763 9.315 9.575 9.826 -0.2724 -0.6320 -1.6361 66234TIP3 OH2 8764 1.885 4.863 13.233 0.0644 0.4097 -0.2471 66234TIP3 H1 8765 1.834 4.936 13.195 0.3401 1.7055 1.7385 66234TIP3 H2 8766 1.960 4.905 13.273 1.2172 -1.2078 -0.6175 66235TIP3 OH2 8767 6.451 1.937 14.810 -0.0856 -0.2726 -0.0227 66235TIP3 H1 8768 6.425 1.964 14.722 0.1173 0.5433 0.1573 66235TIP3 H2 8769 6.509 1.862 14.796 -1.3507 -1.2018 -0.4959 66236TIP3 OH2 8770 3.696 8.770 13.969 -0.3121 0.0367 -0.0217 66236TIP3 H1 8771 3.678 8.809 13.883 -0.0586 1.0169 0.3607 66236TIP3 H2 8772 3.627 8.804 14.026 0.5382 0.8056 0.5703 66237TIP3 OH2 8773 10.252 2.545 14.791 0.7079 0.2606 0.1174 66237TIP3 H1 8774 10.298 2.613 14.840 0.3370 0.5691 0.0429 66237TIP3 H2 8775 10.319 2.480 14.770 1.3719 1.3098 -1.0904 66238TIP3 OH2 8776 9.315 10.033 10.166 0.1996 0.2690 0.1441 66238TIP3 H1 8777 9.401 10.076 10.158 0.0714 0.7172 0.9806 66238TIP3 H2 8778 9.255 10.104 10.189 -0.1364 -0.2564 0.9371 66239TIP3 OH2 8779 1.530 10.275 13.396 -0.1980 0.1344 0.3128 66239TIP3 H1 8780 1.542 10.254 13.488 1.5190 0.5229 0.2168 66239TIP3 H2 8781 1.515 10.369 13.394 -1.8521 -0.1045 0.2905 66240TIP3 OH2 8782 7.173 3.777 13.841 -0.1044 -0.3549 -0.2668 66240TIP3 H1 8783 7.234 3.839 13.881 0.8814 -0.1080 -2.0248 66240TIP3 H2 8784 7.091 3.825 13.834 0.1769 0.1643 -0.0737 66241TIP3 OH2 8785 9.114 11.467 14.624 0.3414 0.4918 1.1348 66241TIP3 H1 8786 9.208 11.453 14.634 0.5495 -0.6554 -1.5196 66241TIP3 H2 8787 9.105 11.561 14.610 1.4363 0.3424 -0.9388 66242TIP3 OH2 8788 7.634 9.817 13.652 0.3019 0.3771 -0.4374 66242TIP3 H1 8789 7.679 9.844 13.732 -0.6977 -1.1134 0.6821 66242TIP3 H2 8790 7.568 9.885 13.638 2.2230 2.1098 -1.6003 66243TIP3 OH2 8791 11.541 3.108 13.715 0.1184 0.5761 -0.7871 66243TIP3 H1 8792 11.607 3.085 13.781 1.0073 -0.3969 -1.9634 66243TIP3 H2 8793 11.582 3.086 13.632 -1.6405 0.1457 -1.5807 66244TIP3 OH2 8794 5.367 9.604 10.781 -0.2897 -0.2392 0.4383 66244TIP3 H1 8795 5.375 9.608 10.876 2.1324 -0.8312 0.3077 66244TIP3 H2 8796 5.319 9.684 10.758 -1.5617 -0.4454 2.1732 66245TIP3 OH2 8797 1.241 11.140 9.675 -0.4020 0.4515 0.3368 66245TIP3 H1 8798 1.173 11.193 9.716 0.5215 0.1686 2.3693 66245TIP3 H2 8799 1.322 11.189 9.688 0.6174 -1.6299 2.9967 66246TIP3 OH2 8800 0.493 1.752 13.014 -0.1111 0.1455 -0.9464 66246TIP3 H1 8801 0.417 1.772 12.960 -0.1925 0.3001 -0.7760 66246TIP3 H2 8802 0.526 1.669 12.980 -0.7356 -0.2486 -0.6155 66247TIP3 OH2 8803 6.344 8.824 9.506 0.5935 -0.9377 0.2192 66247TIP3 H1 8804 6.270 8.793 9.454 2.2165 -3.4928 -0.7825 66247TIP3 H2 8805 6.402 8.865 9.442 -0.6163 2.7698 1.2501 66248TIP3 OH2 8806 8.916 4.360 13.038 -0.1386 0.6345 -0.3175 66248TIP3 H1 8807 8.960 4.380 13.120 -0.2348 -1.1835 0.2302 66248TIP3 H2 8808 8.862 4.283 13.058 0.0204 -0.0008 -2.1426 66249TIP3 OH2 8809 9.621 4.438 11.215 -0.1299 0.9382 -0.3286 66249TIP3 H1 8810 9.583 4.468 11.133 0.1352 -0.4732 -1.0097 66249TIP3 H2 8811 9.675 4.363 11.190 1.0625 1.3229 0.9550 66250TIP3 OH2 8812 5.675 6.184 11.384 0.0411 0.2902 -0.2104 66250TIP3 H1 8813 5.619 6.107 11.393 1.7081 -1.0147 -0.4219 66250TIP3 H2 8814 5.764 6.150 11.397 0.7610 2.3643 0.6249 66251TIP3 OH2 8815 2.771 5.366 12.618 0.1768 0.1926 -0.0887 66251TIP3 H1 8816 2.749 5.423 12.544 -0.8575 -0.2781 -0.1639 66251TIP3 H2 8817 2.700 5.302 12.620 1.1238 -0.8617 0.2362 66252TIP3 OH2 8818 1.810 5.743 9.033 -0.1662 -0.4646 0.1340 66252TIP3 H1 8819 1.797 5.667 8.977 0.2317 -0.7700 0.4535 66252TIP3 H2 8820 1.788 5.713 9.121 0.6289 -0.4091 0.3649 66253TIP3 OH2 8821 3.864 11.164 13.058 0.3332 0.0271 -0.6832 66253TIP3 H1 8822 3.802 11.092 13.071 0.7375 -0.6441 -2.2121 66253TIP3 H2 8823 3.939 11.143 13.113 0.5824 -0.9198 -1.3606 66254TIP3 OH2 8824 6.320 2.387 10.783 0.6445 -0.1605 0.5629 66254TIP3 H1 8825 6.375 2.324 10.830 -0.0192 -2.0069 -1.0013 66254TIP3 H2 8826 6.358 2.390 10.695 -2.0483 -2.0646 -0.8119 66255TIP3 OH2 8827 7.080 9.676 10.166 -0.3248 -0.0077 0.6506 66255TIP3 H1 8828 7.123 9.745 10.115 -1.1396 0.0390 0.0174 66255TIP3 H2 8829 7.152 9.618 10.192 0.4795 1.3979 1.7591 66256TIP3 OH2 8830 4.790 4.999 11.814 -0.0213 -0.0660 -0.3887 66256TIP3 H1 8831 4.732 4.999 11.738 1.3627 -1.1081 -1.5067 66256TIP3 H2 8832 4.747 5.057 11.877 -0.8325 1.4649 -2.2381 66257TIP3 OH2 8833 11.166 7.235 10.156 -0.4403 -0.4012 -0.2022 66257TIP3 H1 8834 11.229 7.303 10.134 0.0334 -1.4002 -2.1020 66257TIP3 H2 8835 11.125 7.266 10.237 0.5558 1.5749 -0.3967 66258TIP3 OH2 8836 1.365 8.016 13.285 -0.7399 -0.5461 0.3361 66258TIP3 H1 8837 1.459 8.011 13.268 -0.7665 -1.1339 0.3532 66258TIP3 H2 8838 1.338 8.097 13.241 -0.6106 -1.4851 -1.5988 66259TIP3 OH2 8839 3.388 4.950 8.983 0.0434 -0.2431 -0.0451 66259TIP3 H1 8840 3.314 4.952 9.043 -1.0412 0.7638 -1.3503 66259TIP3 H2 8841 3.408 5.043 8.967 0.6340 -0.5015 -0.8515 66260TIP3 OH2 8842 8.849 7.602 14.055 0.0309 0.0269 0.3558 66260TIP3 H1 8843 8.766 7.563 14.082 0.3571 -0.1189 1.1519 66260TIP3 H2 8844 8.904 7.528 14.032 -0.1732 0.1388 -0.5584 66261TIP3 OH2 8845 4.377 4.634 9.805 0.7436 -0.0929 0.6832 66261TIP3 H1 8846 4.462 4.592 9.792 0.7659 0.0730 0.2833 66261TIP3 H2 8847 4.339 4.640 9.718 0.1169 -0.5900 0.9127 66262TIP3 OH2 8848 2.054 3.453 14.154 1.0940 0.6134 0.1921 66262TIP3 H1 8849 1.994 3.478 14.083 -1.0519 -0.3176 1.5772 66262TIP3 H2 8850 2.120 3.523 14.155 0.0187 1.7207 -1.3906 66263TIP3 OH2 8851 9.317 7.791 13.549 0.3915 0.2286 0.4075 66263TIP3 H1 8852 9.377 7.734 13.501 0.5836 1.4923 -0.9221 66263TIP3 H2 8853 9.373 7.857 13.588 0.0133 0.5051 0.4863 66264TIP3 OH2 8854 5.274 0.715 10.623 -0.2670 0.3830 -0.0360 66264TIP3 H1 8855 5.354 0.690 10.577 -0.0936 -2.3828 1.5186 66264TIP3 H2 8856 5.255 0.804 10.593 2.8325 0.7806 -1.1750 66265TIP3 OH2 8857 8.918 7.127 13.770 -0.2534 -0.2901 -0.0393 66265TIP3 H1 8858 8.834 7.172 13.783 -0.0326 0.0093 0.3518 66265TIP3 H2 8859 8.978 7.170 13.830 -0.4021 -2.1160 1.5196 66266TIP3 OH2 8860 2.936 6.947 14.320 0.5335 0.1238 -0.3131 66266TIP3 H1 8861 2.976 6.982 14.240 2.1862 1.4705 1.0425 66266TIP3 H2 8862 2.844 6.971 14.313 0.3159 -1.0560 -2.4463 66267TIP3 OH2 8863 10.906 7.011 9.511 0.2486 -0.6035 0.3046 66267TIP3 H1 8864 10.857 7.089 9.536 -0.7247 -0.9706 -0.4021 66267TIP3 H2 8865 10.992 7.044 9.486 0.0133 0.1837 0.5043 66268TIP3 OH2 8866 8.407 1.077 10.140 -0.2507 0.1044 0.1024 66268TIP3 H1 8867 8.383 1.015 10.209 -1.5376 0.3051 -0.1341 66268TIP3 H2 8868 8.357 1.048 10.064 0.5875 0.3210 -0.5445 66269TIP3 OH2 8869 1.380 10.446 12.141 -0.2737 0.3958 -0.1786 66269TIP3 H1 8870 1.430 10.421 12.064 0.8918 2.1481 -0.0573 66269TIP3 H2 8871 1.292 10.461 12.109 -0.4786 -1.5398 -0.6262 66270TIP3 OH2 8872 2.002 9.643 8.189 0.7607 -0.3852 0.4525 66270TIP3 H1 8873 2.016 9.678 8.277 -0.7673 -0.2822 0.6769 66270TIP3 H2 8874 2.007 9.548 8.200 0.8356 -0.3642 0.6066 66271TIP3 OH2 8875 6.758 10.950 13.689 0.5067 0.0872 0.2947 66271TIP3 H1 8876 6.763 11.008 13.612 2.2364 0.4679 0.6543 66271TIP3 H2 8877 6.839 10.967 13.737 -1.2648 1.1807 3.1843 66272TIP3 OH2 8878 2.028 8.403 12.977 0.6254 -0.3507 0.2741 66272TIP3 H1 8879 2.063 8.445 12.899 0.7503 0.7291 0.8905 66272TIP3 H2 8880 1.947 8.451 12.997 -0.5465 -1.9594 -0.3744 66273TIP3 OH2 8881 4.425 6.266 8.787 -0.0628 -0.3866 0.5297 66273TIP3 H1 8882 4.450 6.354 8.817 -0.4661 -0.3521 0.7697 66273TIP3 H2 8883 4.339 6.251 8.825 -2.0127 0.8299 -2.9573 66274TIP3 OH2 8884 4.828 1.329 7.379 -0.1954 0.7148 -0.1323 66274TIP3 H1 8885 4.915 1.355 7.346 0.6504 -1.2235 0.4430 66274TIP3 H2 8886 4.781 1.300 7.301 0.0637 0.7617 -0.3089 66275TIP3 OH2 8887 6.444 4.407 15.030 -0.2497 0.4756 -0.2009 66275TIP3 H1 8888 6.436 4.481 15.090 1.5038 0.7527 -0.2590 66275TIP3 H2 8889 6.480 4.337 15.084 -0.3343 0.1794 -0.5302 66276TIP3 OH2 8890 8.752 8.159 7.956 0.8528 -0.1162 -0.0640 66276TIP3 H1 8891 8.779 8.068 7.946 2.7403 0.5026 -1.1363 66276TIP3 H2 8892 8.800 8.206 7.888 -0.6161 1.5930 0.0077 66277TIP3 OH2 8893 5.881 1.548 11.060 0.3068 0.3226 -0.2672 66277TIP3 H1 8894 5.893 1.640 11.040 0.1753 -0.0189 -2.0983 66277TIP3 H2 8895 5.889 1.504 10.975 0.1558 -1.3231 0.5377 66278TIP3 OH2 8896 2.034 8.180 8.965 -0.2486 0.0721 -0.6072 66278TIP3 H1 8897 2.053 8.151 8.876 -0.1093 -1.4620 -0.0966 66278TIP3 H2 8898 1.954 8.133 8.989 0.1282 -0.0922 0.3412 66279TIP3 OH2 8899 3.512 8.809 13.656 0.8961 0.0611 0.4848 66279TIP3 H1 8900 3.605 8.800 13.638 0.7148 -2.1116 0.4095 66279TIP3 H2 8901 3.469 8.765 13.583 -0.1875 0.5423 0.8101 66280TIP3 OH2 8902 0.896 10.334 13.476 0.1175 -0.4606 -0.1025 66280TIP3 H1 8903 0.807 10.345 13.510 -0.1325 -1.0481 -0.5583 66280TIP3 H2 8904 0.951 10.327 13.555 0.0568 1.9558 0.2222 66281TIP3 OH2 8905 1.195 8.899 9.596 -0.0984 0.2427 0.0346 66281TIP3 H1 8906 1.221 8.991 9.591 1.4268 -0.2225 -1.2278 66281TIP3 H2 8907 1.223 8.871 9.683 -2.4903 1.4557 1.3077 66282TIP3 OH2 8908 8.585 5.194 11.175 -0.3056 -0.1360 -0.0340 66282TIP3 H1 8909 8.678 5.200 11.198 -0.6400 0.5238 1.2799 66282TIP3 H2 8910 8.563 5.102 11.183 0.4895 -0.4813 -1.5152 66283TIP3 OH2 8911 4.157 6.887 10.287 -0.0842 0.0356 -0.1879 66283TIP3 H1 8912 4.144 6.981 10.296 0.6995 0.2845 -1.4126 66283TIP3 H2 8913 4.096 6.862 10.217 0.8524 -0.0589 -0.9887 66284TIP3 OH2 8914 1.095 10.702 12.848 0.0876 -0.3506 -0.3387 66284TIP3 H1 8915 1.130 10.616 12.874 0.8493 0.1165 0.2312 66284TIP3 H2 8916 1.162 10.764 12.878 -0.8545 0.5067 0.0151 66285TIP3 OH2 8917 10.438 2.398 10.004 0.1996 0.0236 -0.5184 66285TIP3 H1 8918 10.467 2.327 10.062 -1.4754 0.0566 0.4036 66285TIP3 H2 8919 10.434 2.475 10.060 -2.9855 -0.2699 -0.1705 66286TIP3 OH2 8920 0.910 1.559 10.548 -0.5543 0.0178 -0.6679 66286TIP3 H1 8921 0.878 1.592 10.464 1.4960 2.7645 -0.5161 66286TIP3 H2 8922 0.897 1.631 10.609 2.9544 0.2226 0.0429 66287TIP3 OH2 8923 10.157 0.913 10.043 0.0590 -0.0717 -0.0397 66287TIP3 H1 8924 10.159 0.849 10.114 1.4649 0.6868 0.6412 66287TIP3 H2 8925 10.218 0.880 9.978 1.4575 0.9465 0.6975 66288TIP3 OH2 8926 4.213 7.410 14.363 -0.3069 0.1840 -0.2603 66288TIP3 H1 8927 4.165 7.490 14.342 0.2422 0.5144 -0.2672 66288TIP3 H2 8928 4.230 7.369 14.278 -0.3708 0.1894 -0.2755 66289TIP3 OH2 8929 9.616 1.565 11.752 0.4272 -0.7095 -0.3110 66289TIP3 H1 8930 9.702 1.609 11.756 1.1607 -1.8952 -1.9305 66289TIP3 H2 8931 9.557 1.632 11.717 0.4464 0.3816 1.5787 66290TIP3 OH2 8932 5.897 1.191 14.110 0.5522 0.7777 -0.1824 66290TIP3 H1 8933 5.991 1.207 14.121 0.3058 2.2598 -0.0977 66290TIP3 H2 8934 5.873 1.241 14.032 -0.2389 0.6924 0.0030 66291TIP3 OH2 8935 7.923 8.081 14.503 0.1415 -0.2141 -0.1214 66291TIP3 H1 8936 7.845 8.133 14.520 0.7887 0.5888 0.4668 66291TIP3 H2 8937 7.992 8.122 14.555 1.0420 -0.6931 -0.8914 66292TIP3 OH2 8938 2.342 5.265 10.575 0.2175 0.0533 0.0248 66292TIP3 H1 8939 2.372 5.234 10.490 2.4470 1.2104 0.3239 66292TIP3 H2 8940 2.345 5.360 10.569 -0.7706 0.1652 1.0180 66293TIP3 OH2 8941 4.635 9.520 10.193 0.6584 0.2214 0.2534 66293TIP3 H1 8942 4.605 9.554 10.277 0.6767 0.2919 0.2307 66293TIP3 H2 8943 4.647 9.426 10.209 -2.2040 -0.3535 -0.4594 66294TIP3 OH2 8944 6.211 6.810 10.767 0.5585 -0.4829 0.7241 66294TIP3 H1 8945 6.119 6.790 10.751 0.0824 0.0062 2.6276 66294TIP3 H2 8946 6.259 6.735 10.730 -0.6376 -1.1169 0.4193 66295TIP3 OH2 8947 6.645 10.815 7.477 0.0731 -0.2516 -0.1899 66295TIP3 H1 8948 6.632 10.893 7.422 0.0674 -0.6249 -0.7231 66295TIP3 H2 8949 6.556 10.781 7.491 -0.0479 0.5474 1.1011 66296TIP3 OH2 8950 4.020 6.990 13.457 -0.0290 0.4701 0.1629 66296TIP3 H1 8951 4.081 6.995 13.530 -1.6055 -0.6942 1.6463 66296TIP3 H2 8952 4.033 6.902 13.421 1.6776 1.4769 -1.9124 66297TIP3 OH2 8953 4.946 6.328 13.919 0.3448 0.7563 0.6251 66297TIP3 H1 8954 4.977 6.402 13.971 -1.0432 2.0286 -0.2790 66297TIP3 H2 8955 4.963 6.353 13.829 -2.6183 1.2862 0.1092 66298TIP3 OH2 8956 4.247 3.058 14.055 0.2729 0.0843 0.3064 66298TIP3 H1 8957 4.234 3.080 14.147 0.8434 -1.2658 0.7219 66298TIP3 H2 8958 4.162 3.075 14.014 0.2029 1.3258 0.9337 66299TIP3 OH2 8959 8.135 2.587 12.197 -0.1390 -0.3671 -0.2110 66299TIP3 H1 8960 8.075 2.522 12.232 -1.2782 0.7711 0.0337 66299TIP3 H2 8961 8.222 2.557 12.225 -0.8383 -0.5097 2.0261 66300TIP3 OH2 8962 2.007 10.212 8.925 0.9158 -0.3409 0.0664 66300TIP3 H1 8963 2.011 10.307 8.912 0.4638 -0.5748 -2.0991 66300TIP3 H2 8964 2.032 10.175 8.841 -1.4812 -2.1140 0.0298 66301TIP3 OH2 8965 7.137 6.387 13.208 0.0803 0.4694 0.2401 66301TIP3 H1 8966 7.114 6.474 13.177 -1.0647 -0.5258 -1.8800 66301TIP3 H2 8967 7.087 6.327 13.153 3.9371 -1.7149 -1.3145 66302TIP3 OH2 8968 5.443 11.243 14.209 -0.8095 0.3452 -0.5599 66302TIP3 H1 8969 5.386 11.280 14.141 -1.0088 -1.3882 -1.3986 66302TIP3 H2 8970 5.531 11.248 14.171 -0.3589 2.7544 0.6160 66303TIP3 OH2 8971 1.354 7.338 11.741 -0.0368 0.3189 0.3593 66303TIP3 H1 8972 1.282 7.365 11.798 -1.2174 -0.7146 -0.5716 66303TIP3 H2 8973 1.390 7.260 11.784 1.9785 2.0189 1.9348 66304TIP3 OH2 8974 8.755 0.387 13.709 -0.3583 -0.3283 0.2426 66304TIP3 H1 8975 8.845 0.397 13.738 0.1392 1.0640 -1.6237 66304TIP3 H2 8976 8.753 0.302 13.665 -0.2840 -0.8871 1.2766 66305TIP3 OH2 8977 8.070 2.661 9.895 0.2820 0.4437 0.2825 66305TIP3 H1 8978 8.146 2.659 9.837 -0.8788 -1.3525 -1.2663 66305TIP3 H2 8979 8.098 2.611 9.972 0.5405 -0.6329 -0.4857 66306TIP3 OH2 8980 8.597 8.905 11.288 0.0853 -0.1122 0.4186 66306TIP3 H1 8981 8.610 8.864 11.203 0.0777 1.5773 -0.4422 66306TIP3 H2 8982 8.685 8.932 11.316 0.0611 -0.4657 0.8533 66307TIP3 OH2 8983 5.951 6.782 9.407 0.2088 -0.2951 0.5003 66307TIP3 H1 8984 5.960 6.700 9.456 0.1969 0.1030 1.1720 66307TIP3 H2 8985 5.869 6.772 9.358 1.5765 -1.8697 -1.7016 66308TIP3 OH2 8986 2.439 0.420 11.786 0.3273 -0.5899 -0.0565 66308TIP3 H1 8987 2.393 0.499 11.759 -2.1076 -2.1007 -0.6507 66308TIP3 H2 8988 2.398 0.395 11.869 0.1831 -1.8447 -0.4781 66309TIP3 OH2 8989 3.665 8.595 15.696 -0.3686 0.3859 0.0152 66309TIP3 H1 8990 3.581 8.593 15.650 -0.8301 -1.3515 0.8374 66309TIP3 H2 8991 3.697 8.684 15.684 -2.0370 0.9129 -0.8411 66310TIP3 OH2 8992 6.267 6.458 14.783 0.1102 -0.0662 -0.1562 66310TIP3 H1 8993 6.215 6.528 14.744 0.9665 0.1954 -0.8645 66310TIP3 H2 8994 6.261 6.386 14.720 1.9765 0.5591 -1.1337 66311TIP3 OH2 8995 9.006 4.591 14.588 -0.0939 -0.1926 0.2319 66311TIP3 H1 8996 9.001 4.648 14.666 -0.2792 -2.8252 2.2996 66311TIP3 H2 8997 9.096 4.600 14.558 0.8933 -1.2656 2.5983 66312TIP3 OH2 8998 9.923 11.493 9.660 -0.1201 0.3410 -0.1594 66312TIP3 H1 8999 9.986 11.525 9.595 0.3064 -0.4787 -0.1721 66312TIP3 H2 9000 9.975 11.485 9.741 -0.2212 -0.2853 -0.1540 66313TIP3 OH2 9001 0.241 2.503 12.869 -0.6146 -0.5897 0.9833 66313TIP3 H1 9002 0.175 2.501 12.939 -0.3052 -1.6128 1.2627 66313TIP3 H2 9003 0.322 2.474 12.912 -0.0541 0.3067 0.5590 66314TIP3 OH2 9004 1.552 8.842 12.320 -0.0513 0.3790 0.2483 66314TIP3 H1 9005 1.548 8.896 12.242 -1.3425 0.5600 0.4225 66314TIP3 H2 9006 1.643 8.812 12.324 0.0291 0.3320 -1.3329 66315TIP3 OH2 9007 1.536 0.676 12.583 0.3432 -0.6264 -0.5069 66315TIP3 H1 9008 1.446 0.708 12.596 0.4510 -0.1176 -0.9620 66315TIP3 H2 9009 1.528 0.581 12.584 0.2409 -0.6915 2.5343 66316TIP3 OH2 9010 6.632 2.836 14.037 -0.4283 -0.7139 -0.2860 66316TIP3 H1 9011 6.601 2.893 14.107 -1.8903 -1.2007 -0.5073 66316TIP3 H2 9012 6.583 2.863 13.960 0.6684 -0.6474 -0.9854 66317TIP3 OH2 9013 3.809 0.302 15.315 0.1798 -1.1953 0.2598 66317TIP3 H1 9014 3.780 0.321 15.405 -0.0915 0.2289 -0.0957 66317TIP3 H2 9015 3.895 0.262 15.325 -0.1524 -1.7040 1.1805 66318TIP3 OH2 9016 3.573 0.903 10.861 0.2285 0.0924 0.3384 66318TIP3 H1 9017 3.580 0.842 10.788 -0.0627 0.0398 0.3519 66318TIP3 H2 9018 3.507 0.863 10.919 -1.3727 1.3309 -0.5560 66319TIP3 OH2 9019 5.330 9.128 9.548 0.3802 -0.2011 1.0581 66319TIP3 H1 9020 5.276 9.199 9.512 2.0913 0.7954 0.3301 66319TIP3 H2 9021 5.366 9.164 9.629 1.7217 0.0210 0.3909 66320TIP3 OH2 9022 3.867 6.824 14.635 0.0430 -0.4011 -0.3243 66320TIP3 H1 9023 3.921 6.843 14.558 -0.3549 0.2295 -0.4602 66320TIP3 H2 9024 3.790 6.780 14.600 1.0638 -2.5795 0.0193 66321TIP3 OH2 9025 1.327 6.677 13.939 -0.0744 -0.0858 -0.1142 66321TIP3 H1 9026 1.252 6.732 13.963 -1.7351 -2.5507 0.7001 66321TIP3 H2 9027 1.346 6.702 13.848 -2.9054 -0.3856 -0.8889 66322TIP3 OH2 9028 11.042 0.320 10.963 0.1510 -0.6124 -0.3206 66322TIP3 H1 9029 10.997 0.254 10.909 -1.4151 0.6767 -0.6566 66322TIP3 H2 9030 11.036 0.286 11.052 -1.0159 -0.7404 -0.4384 66323TIP3 OH2 9031 7.244 7.290 12.721 0.0832 -0.5631 -0.5954 66323TIP3 H1 9032 7.173 7.250 12.772 -0.4500 3.1152 1.8945 66323TIP3 H2 9033 7.323 7.267 12.769 0.1882 -1.4374 -1.1636 66324TIP3 OH2 9034 1.120 5.857 10.186 -0.9819 0.1607 -0.2681 66324TIP3 H1 9035 1.174 5.854 10.107 -1.0753 0.2045 -0.3331 66324TIP3 H2 9036 1.030 5.863 10.153 -0.9331 1.8429 -0.1540 66325TIP3 OH2 9037 7.598 2.246 12.302 -0.2664 -0.2196 -0.5022 66325TIP3 H1 9038 7.573 2.242 12.394 1.1215 2.5575 0.0995 66325TIP3 H2 9039 7.556 2.326 12.269 1.7609 0.5836 -1.3522 66326TIP3 OH2 9040 6.631 10.582 10.706 0.4183 -0.2531 -0.1190 66326TIP3 H1 9041 6.567 10.535 10.760 1.2111 -0.5474 0.5834 66326TIP3 H2 9042 6.578 10.640 10.652 -0.3589 0.9226 1.8162 66327TIP3 OH2 9043 5.964 4.853 12.283 0.2919 0.4033 0.3072 66327TIP3 H1 9044 6.054 4.853 12.316 0.2104 -0.4322 0.5593 66327TIP3 H2 9045 5.910 4.855 12.362 0.0949 -1.6363 0.2656 66328TIP3 OH2 9046 4.791 7.110 12.522 0.0722 -0.1563 -0.0839 66328TIP3 H1 9047 4.721 7.046 12.533 1.3454 -1.3873 1.2272 66328TIP3 H2 9048 4.827 7.091 12.435 -1.3094 0.6255 -0.8589 66329TIP3 OH2 9049 8.228 8.232 9.359 0.0579 0.8404 -0.1381 66329TIP3 H1 9050 8.191 8.171 9.294 1.2195 0.2729 -0.2980 66329TIP3 H2 9051 8.183 8.315 9.342 0.1193 0.6275 -1.4856 66330TIP3 OH2 9052 4.761 9.977 12.811 -0.1367 0.3162 0.1145 66330TIP3 H1 9053 4.792 9.915 12.878 2.2308 1.1664 -0.1092 66330TIP3 H2 9054 4.750 10.059 12.858 -0.9244 0.3236 -0.0727 66331TIP3 OH2 9055 7.651 9.241 13.672 0.2988 0.0382 0.0732 66331TIP3 H1 9056 7.694 9.189 13.740 -1.5910 0.0423 1.3396 66331TIP3 H2 9057 7.571 9.193 13.651 -0.7466 1.6316 0.1944 66332TIP3 OH2 9058 4.712 8.980 14.393 0.2329 -0.1273 -0.7536 66332TIP3 H1 9059 4.683 8.910 14.335 1.2245 -0.7104 -0.5591 66332TIP3 H2 9060 4.807 8.983 14.382 0.2571 0.8625 -0.3963 66333TIP3 OH2 9061 3.171 10.340 13.557 0.0119 -0.0875 -0.4292 66333TIP3 H1 9062 3.243 10.388 13.517 -0.8387 0.4766 -1.3063 66333TIP3 H2 9063 3.168 10.257 13.510 -0.4461 0.2342 -0.9761 66334TIP3 OH2 9064 5.144 7.646 9.387 0.1272 -0.6253 -0.3984 66334TIP3 H1 9065 5.077 7.705 9.422 -1.0326 -2.3107 0.3365 66334TIP3 H2 9066 5.186 7.697 9.317 -0.2059 1.3746 0.7581 66335TIP3 OH2 9067 8.316 11.342 10.938 -0.3653 -0.2875 -0.4668 66335TIP3 H1 9068 8.410 11.324 10.932 -0.1271 1.0636 -1.2125 66335TIP3 H2 9069 8.283 11.278 11.001 0.9062 -1.3088 -0.8090 66336TIP3 OH2 9070 0.221 9.404 11.696 0.3233 0.0220 0.1780 66336TIP3 H1 9071 0.147 9.414 11.636 0.5888 1.7234 0.1063 66336TIP3 H2 9072 0.183 9.362 11.774 -0.3728 -0.6065 -0.4859 66337TIP3 OH2 9073 10.572 6.720 12.421 0.1729 0.3668 -0.0273 66337TIP3 H1 9074 10.572 6.644 12.363 -1.4040 0.1653 0.1852 66337TIP3 H2 9075 10.662 6.750 12.421 0.6346 -0.9222 -0.8850 66338TIP3 OH2 9076 9.546 1.879 11.320 -0.0211 -0.1027 -0.5632 66338TIP3 H1 9077 9.493 1.800 11.325 -0.4238 -0.0130 -2.5162 66338TIP3 H2 9078 9.491 1.947 11.360 -0.3499 -0.4822 -0.3596 66339TIP3 OH2 9079 10.246 2.285 7.949 -0.2626 0.8256 0.0174 66339TIP3 H1 9080 10.291 2.201 7.954 0.5172 1.1697 -0.8526 66339TIP3 H2 9081 10.156 2.263 7.925 -0.4620 0.1584 1.2942 66340TIP3 OH2 9082 8.652 7.628 11.019 0.4896 0.0833 -0.4676 66340TIP3 H1 9083 8.615 7.653 11.104 -1.4331 1.2606 -1.5984 66340TIP3 H2 9084 8.747 7.639 11.031 0.5616 -2.2754 2.2759 66341TIP3 OH2 9085 3.662 10.761 14.338 -0.5715 -0.0021 -0.5219 66341TIP3 H1 9086 3.743 10.806 14.315 -0.9170 0.8411 -0.1183 66341TIP3 H2 9087 3.598 10.791 14.273 -0.7800 0.0040 -0.3160 66342TIP3 OH2 9088 5.865 4.009 12.276 -0.0224 0.2985 0.1947 66342TIP3 H1 9089 5.906 3.925 12.299 -1.7399 -0.2130 1.6109 66342TIP3 H2 9090 5.917 4.074 12.323 -0.2271 -0.2372 1.1978 66343TIP3 OH2 9091 9.959 8.370 7.991 -0.0819 -0.3101 -0.0438 66343TIP3 H1 9092 10.032 8.387 7.932 -1.4533 3.1325 -0.9735 66343TIP3 H2 9093 9.994 8.391 8.078 0.5262 -0.4028 -0.2612 66344TIP3 OH2 9094 1.899 6.323 12.207 0.3215 0.1089 0.1864 66344TIP3 H1 9095 1.904 6.394 12.142 0.5355 -0.7607 -0.7730 66344TIP3 H2 9096 1.825 6.346 12.262 -1.0124 -0.0231 -1.4735 66345TIP3 OH2 9097 8.330 7.426 13.218 -0.1326 0.2837 -0.2340 66345TIP3 H1 9098 8.287 7.450 13.136 2.5001 0.7833 -1.5761 66345TIP3 H2 9099 8.271 7.457 13.286 -2.2085 0.2357 -1.9092 66346TIP3 OH2 9100 6.432 2.295 12.321 0.8116 -0.3451 0.1545 66346TIP3 H1 9101 6.516 2.321 12.360 0.3755 2.2210 -0.4405 66346TIP3 H2 9102 6.376 2.275 12.396 1.0414 1.0328 0.7282 66347TIP3 OH2 9103 3.046 2.992 13.864 0.0591 0.2150 0.0219 66347TIP3 H1 9104 2.950 2.989 13.867 -0.0274 1.6076 -0.6186 66347TIP3 H2 9105 3.067 3.018 13.775 0.9804 1.0750 0.4672 66348TIP3 OH2 9106 8.096 5.447 13.480 -0.6304 -0.2257 -0.1099 66348TIP3 H1 9107 8.061 5.392 13.410 -1.2095 0.3837 -0.3107 66348TIP3 H2 9108 8.051 5.531 13.470 1.6916 1.0043 -1.0891 66349TIP3 OH2 9109 9.033 11.432 15.127 0.8211 -0.0215 -0.2026 66349TIP3 H1 9110 9.060 11.514 15.167 0.5496 -0.0060 -0.0471 66349TIP3 H2 9111 9.103 11.370 15.148 -0.4529 -0.6911 2.4907 66350TIP3 OH2 9112 4.313 3.362 14.515 -0.7387 -0.5060 -0.0076 66350TIP3 H1 9113 4.384 3.349 14.578 -1.2341 -0.7516 0.5097 66350TIP3 H2 9114 4.305 3.457 14.507 0.5123 -0.4798 -1.0657 66351TIP3 OH2 9115 3.253 4.173 13.543 -0.0123 -0.5261 0.1084 66351TIP3 H1 9116 3.214 4.123 13.615 2.3369 -2.2620 0.2693 66351TIP3 H2 9117 3.345 4.149 13.544 0.4791 0.9551 -2.2518 66352TIP3 OH2 9118 2.866 6.185 15.270 -0.1839 -0.4308 -1.6788 66352TIP3 H1 9119 2.808 6.116 15.237 -2.0126 1.0832 -1.8144 66352TIP3 H2 9120 2.854 6.258 15.209 0.2348 0.6635 -0.5066 66353TIP3 OH2 9121 5.724 3.435 14.223 0.1552 -0.4901 0.0098 66353TIP3 H1 9122 5.631 3.448 14.239 -0.1932 0.0473 -2.2036 66353TIP3 H2 9123 5.751 3.508 14.168 1.5955 -1.2855 -0.4220 66354TIP3 OH2 9124 11.150 5.205 12.230 0.0353 0.6891 0.2200 66354TIP3 H1 9125 11.206 5.135 12.264 -0.7211 -0.0242 0.0302 66354TIP3 H2 9126 11.178 5.216 12.139 -0.5828 -0.1489 -0.0812 66355TIP3 OH2 9127 9.400 10.829 10.523 -0.0568 0.7865 0.9143 66355TIP3 H1 9128 9.316 10.816 10.566 -0.8335 1.6265 -0.2773 66355TIP3 H2 9129 9.431 10.741 10.502 -1.9365 0.5057 -0.9741 66356TIP3 OH2 9130 6.998 4.779 12.268 -0.4369 -0.2891 0.3933 66356TIP3 H1 9131 6.937 4.849 12.294 -0.3949 -0.0552 -0.1297 66356TIP3 H2 9132 7.054 4.819 12.201 1.4041 0.0126 2.0280 66357TIP3 OH2 9133 5.119 9.914 11.322 -0.2119 -0.1407 0.3091 66357TIP3 H1 9134 5.080 9.897 11.408 2.0803 -1.7707 1.1305 66357TIP3 H2 9135 5.163 9.832 11.300 -0.5939 0.3038 -2.3799 66358TIP3 OH2 9136 8.511 7.297 13.355 0.5914 0.1841 0.2020 66358TIP3 H1 9137 8.485 7.330 13.269 -1.8106 -0.0764 0.7675 66358TIP3 H2 9138 8.480 7.364 13.416 2.6215 0.5602 0.9023 66359TIP3 OH2 9139 2.010 1.029 10.884 0.1689 -0.3231 0.3066 66359TIP3 H1 9140 2.057 1.009 10.965 -1.9974 -1.0516 1.4745 66359TIP3 H2 9141 2.034 1.120 10.864 0.6476 -0.0824 1.8426 66360TIP3 OH2 9142 3.682 8.321 11.450 0.5043 0.3225 -0.3211 66360TIP3 H1 9143 3.633 8.288 11.374 -2.5631 1.7589 0.8637 66360TIP3 H2 9144 3.714 8.407 11.423 -0.7985 0.9392 0.0442 66361TIP3 OH2 9145 6.619 1.720 14.749 0.4071 -0.3406 -0.0330 66361TIP3 H1 9146 6.565 1.643 14.734 0.5622 -0.5629 0.4969 66361TIP3 H2 9147 6.702 1.684 14.782 0.0103 0.0892 1.5542 66362TIP3 OH2 9148 10.765 8.829 8.460 0.2486 0.4925 0.3897 66362TIP3 H1 9149 10.827 8.867 8.522 0.7946 -0.3370 0.3802 66362TIP3 H2 9150 10.753 8.896 8.393 1.1907 0.6552 0.3662 66363TIP3 OH2 9151 7.862 7.631 10.767 0.1314 0.2471 -0.1535 66363TIP3 H1 9152 7.915 7.710 10.780 0.7586 -0.4745 2.1650 66363TIP3 H2 9153 7.861 7.618 10.672 0.2188 2.8655 -0.5931 66364TIP3 OH2 9154 6.864 7.451 11.186 -0.6075 -0.5307 -0.0111 66364TIP3 H1 9155 6.792 7.397 11.219 0.9372 -1.2652 2.4028 66364TIP3 H2 9156 6.937 7.389 11.175 0.1080 0.4387 -0.9353 66365TIP3 OH2 9157 9.565 10.976 9.039 -0.1202 0.1380 0.2255 66365TIP3 H1 9158 9.649 10.969 8.995 0.2727 -0.8585 1.0870 66365TIP3 H2 9159 9.577 11.046 9.103 0.2377 -0.3358 0.6921 66366TIP3 OH2 9160 5.502 5.255 12.904 -0.1115 -0.5824 -0.2800 66366TIP3 H1 9161 5.576 5.207 12.868 -1.7100 -2.6137 -1.0330 66366TIP3 H2 9162 5.435 5.188 12.920 -1.8644 1.1887 0.1958 66367TIP3 OH2 9163 5.856 6.171 10.045 0.3511 0.0928 0.0042 66367TIP3 H1 9164 5.936 6.127 10.020 -0.5134 -0.8913 -1.1524 66367TIP3 H2 9165 5.872 6.264 10.027 1.0337 -0.1661 -0.7478 66368TIP3 OH2 9166 1.140 6.457 12.561 0.1549 0.7228 -0.2653 66368TIP3 H1 9167 1.119 6.550 12.561 -1.2665 0.4136 -0.4713 66368TIP3 H2 9168 1.209 6.448 12.627 -0.5026 1.7363 0.5732 66369TIP3 OH2 9169 11.211 1.221 11.982 0.1453 -0.3004 -0.4520 66369TIP3 H1 9170 11.170 1.303 12.012 -0.3634 -0.1323 -1.5347 66369TIP3 H2 9171 11.281 1.250 11.924 0.1084 -0.6269 -0.6612 66370TIP3 OH2 9172 7.031 10.955 8.471 -0.3281 -0.0175 -0.3344 66370TIP3 H1 9173 7.033 11.047 8.497 1.5891 0.2013 -1.0913 66370TIP3 H2 9174 6.954 10.919 8.516 -3.1219 2.6523 -2.4750 66371TIP3 OH2 9175 3.038 9.643 10.645 0.0551 -0.6328 -0.5939 66371TIP3 H1 9176 3.113 9.597 10.606 -0.4442 -2.0376 0.0460 66371TIP3 H2 9177 3.048 9.629 10.739 -1.3165 -1.3376 -0.5291 66372TIP3 OH2 9178 1.080 3.592 13.907 -0.2139 -0.1117 -0.3830 66372TIP3 H1 9179 1.018 3.623 13.841 -0.5827 -0.4273 -0.1884 66372TIP3 H2 9180 1.026 3.545 13.971 0.0088 0.9221 0.6019 66373TIP3 OH2 9181 2.426 7.069 14.410 0.1612 -0.0407 -0.1047 66373TIP3 H1 9182 2.387 6.997 14.459 -0.3093 -0.6222 -1.3042 66373TIP3 H2 9183 2.394 7.148 14.453 -0.4205 -0.5411 0.3854 66374TIP3 OH2 9184 2.067 1.035 14.792 -0.2126 -0.4406 0.1495 66374TIP3 H1 9185 2.064 1.116 14.741 -0.2361 -0.7757 -0.3899 66374TIP3 H2 9186 1.976 1.006 14.796 -0.2683 -0.2030 0.7402 66375TIP3 OH2 9187 1.989 9.289 12.989 -0.2089 -0.4133 0.4259 66375TIP3 H1 9188 2.022 9.258 13.074 -0.1020 -0.3825 0.3957 66375TIP3 H2 9189 1.915 9.231 12.970 -0.2433 -0.4096 0.5475 66376TIP3 OH2 9190 4.127 8.561 7.335 0.0660 -0.3316 -0.2770 66376TIP3 H1 9191 4.127 8.501 7.260 0.4007 -0.8768 0.1525 66376TIP3 H2 9192 4.041 8.604 7.332 -0.2720 -1.0094 -0.4527 66377TIP3 OH2 9193 5.880 2.282 13.452 -0.3754 0.2952 0.6259 66377TIP3 H1 9194 5.971 2.271 13.480 -0.7840 2.1838 2.9728 66377TIP3 H2 9195 5.885 2.344 13.379 0.2220 0.1256 0.5151 66378TIP3 OH2 9196 5.113 8.316 9.463 -0.0949 0.4535 0.5037 66378TIP3 H1 9197 5.137 8.249 9.401 2.1870 1.5847 0.0736 66378TIP3 H2 9198 5.067 8.382 9.411 1.0055 0.9708 0.1713 66379TIP3 OH2 9199 3.205 10.531 11.870 0.1630 -0.0852 -0.5206 66379TIP3 H1 9200 3.224 10.492 11.955 -1.2911 -1.1196 -0.6367 66379TIP3 H2 9201 3.164 10.461 11.820 0.2819 0.7365 -1.8095 66380TIP3 OH2 9202 1.329 6.218 11.138 -0.2237 0.1221 0.4379 66380TIP3 H1 9203 1.377 6.281 11.084 -0.7297 0.7976 0.7622 66380TIP3 H2 9204 1.382 6.138 11.134 0.5437 0.6262 0.1950 66381TIP3 OH2 9205 6.529 10.205 13.781 0.2835 0.0840 0.1049 66381TIP3 H1 9206 6.607 10.205 13.725 1.5097 2.9736 1.6169 66381TIP3 H2 9207 6.499 10.296 13.781 -2.4620 -0.7183 0.5268 66382TIP3 OH2 9208 5.546 3.248 8.218 -0.4827 0.3281 0.0073 66382TIP3 H1 9209 5.488 3.172 8.213 0.7202 -0.5443 -1.8837 66382TIP3 H2 9210 5.605 3.229 8.291 -1.9531 0.8368 1.3963 66383TIP3 OH2 9211 7.906 4.391 12.394 -0.0865 -0.0765 0.3369 66383TIP3 H1 9212 7.939 4.320 12.338 0.1687 -0.1054 0.5200 66383TIP3 H2 9213 7.894 4.350 12.480 -1.0723 -0.1798 0.1556 66384TIP3 OH2 9214 10.856 9.332 13.261 0.3188 0.0792 0.1864 66384TIP3 H1 9215 10.925 9.270 13.237 -0.7508 -0.7818 -0.7958 66384TIP3 H2 9216 10.785 9.277 13.294 0.0243 0.9398 1.0293 66385TIP3 OH2 9217 4.469 0.737 9.600 -0.2607 -1.1214 0.1268 66385TIP3 H1 9218 4.424 0.804 9.549 0.2490 -1.2794 -0.5400 66385TIP3 H2 9219 4.501 0.674 9.535 0.0169 -1.5533 0.6722 66386TIP3 OH2 9220 8.787 4.807 12.190 -0.0408 0.1455 0.6664 66386TIP3 H1 9221 8.816 4.838 12.104 1.5072 1.3711 1.5866 66386TIP3 H2 9222 8.759 4.885 12.236 -4.2236 -0.8308 0.2122 66387TIP3 OH2 9223 3.179 2.769 9.942 -0.3634 0.0663 0.2882 66387TIP3 H1 9224 3.210 2.699 10.000 0.5716 1.1737 1.1849 66387TIP3 H2 9225 3.259 2.812 9.912 -0.8246 -0.4848 -1.8923 66388TIP3 OH2 9226 7.650 4.665 11.646 0.9703 0.1814 -0.0396 66388TIP3 H1 9227 7.632 4.685 11.738 -0.3403 -1.6538 0.1685 66388TIP3 H2 9228 7.580 4.707 11.598 -0.0967 -1.2963 0.1332 66389TIP3 OH2 9229 3.544 6.932 13.200 -0.1821 0.2153 0.1514 66389TIP3 H1 9230 3.527 6.949 13.107 0.5702 1.7494 0.2746 66389TIP3 H2 9231 3.629 6.888 13.202 0.1617 0.8710 0.1546 66390TIP3 OH2 9232 8.067 7.281 13.427 0.0015 0.0869 0.4193 66390TIP3 H1 9233 8.003 7.260 13.496 -1.5126 1.0449 -0.6291 66390TIP3 H2 9234 8.022 7.259 13.346 1.3763 -0.0708 -0.3141 66391TIP3 OH2 9235 7.506 8.269 14.354 0.2826 -0.1840 -0.3651 66391TIP3 H1 9236 7.456 8.217 14.291 -1.0849 -1.1195 1.3915 66391TIP3 H2 9237 7.597 8.258 14.327 -0.1155 -2.0545 -1.1268 66392TIP3 OH2 9238 7.629 11.480 13.310 -0.4082 0.2046 -0.4725 66392TIP3 H1 9239 7.686 11.462 13.384 -0.3949 1.0456 -0.2685 66392TIP3 H2 9240 7.592 11.566 13.329 -2.1418 -0.5268 -0.3494 66393TIP3 OH2 9241 1.188 6.987 9.633 0.5138 0.3675 0.0043 66393TIP3 H1 9242 1.184 6.901 9.589 1.5698 -0.1190 0.8224 66393TIP3 H2 9243 1.269 7.026 9.601 0.0654 1.0502 -0.3138 66394TIP3 OH2 9244 2.025 6.229 12.444 0.0187 -0.1516 1.0258 66394TIP3 H1 9245 2.046 6.137 12.464 0.6317 -0.1787 0.2890 66394TIP3 H2 9246 1.960 6.224 12.375 -0.1892 -0.0280 1.2119 66395TIP3 OH2 9247 5.026 1.473 7.890 -0.3262 0.3253 -0.3471 66395TIP3 H1 9248 5.105 1.435 7.851 0.6506 2.0382 -0.1146 66395TIP3 H2 9249 4.990 1.528 7.821 -1.5720 -0.7436 -0.5843 66396TIP3 OH2 9250 2.193 3.328 11.045 0.1813 -0.2007 -0.7508 66396TIP3 H1 9251 2.171 3.399 11.105 0.3274 -0.5084 -0.3245 66396TIP3 H2 9252 2.212 3.253 11.102 -1.4797 -1.0381 -1.2309 66397TIP3 OH2 9253 2.566 9.270 12.729 0.1732 0.3236 0.2957 66397TIP3 H1 9254 2.473 9.292 12.731 0.0350 -0.2997 0.7610 66397TIP3 H2 9255 2.569 9.175 12.740 0.8986 0.4183 0.9736 66398TIP3 OH2 9256 6.124 9.032 14.528 0.1422 -0.1076 -0.2440 66398TIP3 H1 9257 6.048 9.073 14.487 0.5062 0.2951 -0.5318 66398TIP3 H2 9258 6.088 8.961 14.581 -0.3361 -0.6996 -1.3294 66399TIP3 OH2 9259 9.161 4.976 8.853 0.3129 -0.2235 0.2866 66399TIP3 H1 9260 9.141 5.063 8.820 -1.7228 -1.0499 -0.8532 66399TIP3 H2 9261 9.245 4.954 8.813 -0.0387 0.5211 -0.9197 66400TIP3 OH2 9262 4.817 5.758 9.083 -0.3258 0.4244 -0.1281 66400TIP3 H1 9263 4.908 5.732 9.092 -0.1947 0.6652 -0.7611 66400TIP3 H2 9264 4.789 5.722 9.000 -0.7397 0.5576 -0.0493 66401TIP3 OH2 9265 2.206 9.570 11.606 0.0390 -0.2102 -0.2543 66401TIP3 H1 9266 2.270 9.539 11.542 1.1457 0.2465 0.5852 66401TIP3 H2 9267 2.181 9.656 11.575 0.6129 0.0323 -0.0597 66402TIP3 OH2 9268 9.115 1.067 7.882 -0.0480 0.0798 0.1860 66402TIP3 H1 9269 9.186 1.036 7.826 -0.0658 0.3229 0.0269 66402TIP3 H2 9270 9.127 1.020 7.964 0.7712 0.6994 0.4309 66403TIP3 OH2 9271 6.312 8.108 9.613 0.3963 0.1217 -0.1236 66403TIP3 H1 9272 6.358 8.149 9.686 0.6933 -1.4122 0.5853 66403TIP3 H2 9273 6.245 8.172 9.588 -0.9059 -0.0056 2.6643 66404TIP3 OH2 9274 9.324 1.292 11.055 -0.3758 -0.0731 1.2243 66404TIP3 H1 9275 9.247 1.310 11.109 -0.6020 0.7727 0.6272 66404TIP3 H2 9276 9.385 1.362 11.075 0.2855 -0.7815 1.7511 66405TIP3 OH2 9277 8.200 7.246 14.622 -0.1242 -0.6204 0.2496 66405TIP3 H1 9278 8.140 7.214 14.555 3.4192 -1.7567 -2.6901 66405TIP3 H2 9279 8.211 7.172 14.682 -1.3093 -0.4985 0.6540 66406TIP3 OH2 9280 8.642 7.317 11.789 -0.0696 0.0827 -0.4317 66406TIP3 H1 9281 8.558 7.361 11.799 -0.7298 -0.9210 -1.3005 66406TIP3 H2 9282 8.695 7.378 11.737 0.0364 1.0517 0.7624 66407TIP3 OH2 9283 5.568 1.259 14.840 0.1444 -0.4412 -0.4062 66407TIP3 H1 9284 5.585 1.250 14.934 -1.3853 0.4832 0.0019 66407TIP3 H2 9285 5.651 1.288 14.803 0.6029 -0.2046 0.7685 66408TIP3 OH2 9286 5.980 2.347 10.182 -0.3697 0.4471 0.1966 66408TIP3 H1 9287 6.056 2.313 10.134 -1.1733 0.2978 -0.9936 66408TIP3 H2 9288 6.007 2.436 10.206 0.0634 0.5217 -0.5146 66409TIP3 OH2 9289 6.696 11.402 6.890 -0.2419 -0.2176 -0.0643 66409TIP3 H1 9290 6.785 11.429 6.869 0.4148 -0.4749 2.1156 66409TIP3 H2 9291 6.658 11.479 6.934 -1.1845 -0.0376 -1.1645 66410TIP3 OH2 9292 6.769 6.718 12.955 0.0395 -0.5472 -0.1738 66410TIP3 H1 9293 6.682 6.718 12.995 -0.4842 -1.1922 -1.2652 66410TIP3 H2 9294 6.765 6.784 12.886 0.6272 -0.1108 0.2016 66411TIP3 OH2 9295 0.562 4.826 9.942 -0.2924 0.1949 -0.5984 66411TIP3 H1 9296 0.564 4.890 10.013 2.3314 -0.8330 0.3626 66411TIP3 H2 9297 0.643 4.841 9.894 -1.2321 -0.2354 -2.4212 66412TIP3 OH2 9298 4.865 5.894 12.694 -0.0065 -0.5702 -0.2879 66412TIP3 H1 9299 4.905 5.815 12.732 0.5770 0.3028 0.9875 66412TIP3 H2 9300 4.785 5.907 12.745 0.0999 -0.1230 -0.2333 66413TIP3 OH2 9301 3.981 6.657 14.813 0.3213 0.3240 -0.1595 66413TIP3 H1 9302 4.025 6.594 14.757 1.4250 1.0578 -0.1589 66413TIP3 H2 9303 3.962 6.732 14.756 2.1406 1.3970 0.5357 66414TIP3 OH2 9304 3.130 1.637 13.070 0.2908 -0.4495 -0.2534 66414TIP3 H1 9305 3.209 1.687 13.051 0.5424 0.0086 1.7160 66414TIP3 H2 9306 3.060 1.681 13.022 0.6719 1.2347 0.6721 66415TIP3 OH2 9307 5.852 11.045 13.845 -0.2762 -0.0475 -0.1172 66415TIP3 H1 9308 5.873 11.020 13.935 -0.7536 -2.2909 -0.5652 66415TIP3 H2 9309 5.864 10.965 13.794 0.1627 1.2085 -2.1127 66416TIP3 OH2 9310 10.625 6.459 10.865 0.0095 0.1474 0.0478 66416TIP3 H1 9311 10.689 6.422 10.804 0.2270 0.0036 0.3612 66416TIP3 H2 9312 10.570 6.515 10.811 1.5382 1.7637 0.0675 66417TIP3 OH2 9313 4.963 9.673 10.722 -0.4795 0.2502 -0.1652 66417TIP3 H1 9314 5.018 9.595 10.712 -1.0215 -0.1716 0.0543 66417TIP3 H2 9315 4.944 9.677 10.816 -0.0730 0.9189 -0.1068 66418TIP3 OH2 9316 8.976 4.247 8.773 -0.2486 -0.5562 -0.0195 66418TIP3 H1 9317 9.052 4.292 8.736 0.1470 -1.3535 -0.1818 66418TIP3 H2 9318 8.958 4.295 8.854 1.0448 -0.9591 0.5377 66419TIP3 OH2 9319 0.675 2.897 7.762 0.2949 0.5706 0.1985 66419TIP3 H1 9320 0.597 2.877 7.814 1.0335 -1.3787 0.6048 66419TIP3 H2 9321 0.663 2.849 7.681 0.4591 1.3703 -0.3165 66420TIP3 OH2 9322 0.606 4.871 9.321 -0.3560 0.3601 0.2830 66420TIP3 H1 9323 0.695 4.843 9.339 -0.8720 -0.7938 1.2090 66420TIP3 H2 9324 0.586 4.935 9.390 0.3165 1.9641 -0.9534 66421TIP3 OH2 9325 8.298 4.779 13.275 0.2576 -0.2856 0.0558 66421TIP3 H1 9326 8.229 4.810 13.334 0.7131 0.6278 0.1316 66421TIP3 H2 9327 8.258 4.708 13.226 -0.3604 -0.5814 0.9556 66422TIP3 OH2 9328 4.912 8.982 13.246 -0.3431 0.3452 -0.4460 66422TIP3 H1 9329 4.968 8.952 13.317 -1.2514 0.3398 0.2823 66422TIP3 H2 9330 4.883 9.069 13.272 -1.9520 -0.2735 -0.0189 66423TIP3 OH2 9331 0.800 5.748 10.758 -0.4454 0.5570 -0.2237 66423TIP3 H1 9332 0.786 5.654 10.752 -2.1220 0.8605 -3.0224 66423TIP3 H2 9333 0.726 5.780 10.810 -0.7549 0.4477 -0.5877 66424TIP3 OH2 9334 1.125 8.127 8.710 -0.3046 0.3827 -0.0038 66424TIP3 H1 9335 1.036 8.151 8.684 -0.3165 0.7227 0.3342 66424TIP3 H2 9336 1.182 8.178 8.653 -0.3254 1.6903 1.0768 66425TIP3 OH2 9337 10.092 10.401 10.459 0.0797 -0.4523 -0.0553 66425TIP3 H1 9338 10.034 10.374 10.530 -0.2051 0.2577 -0.0123 66425TIP3 H2 9339 10.180 10.385 10.492 -0.0219 0.5323 0.7472 66426TIP3 OH2 9340 8.952 10.755 13.629 0.7348 -0.2585 0.1021 66426TIP3 H1 9341 9.003 10.675 13.643 1.1874 -0.1992 -1.1231 66426TIP3 H2 9342 8.979 10.786 13.543 -1.2201 -0.1113 -0.4945 66427TIP3 OH2 9343 7.469 9.638 14.012 -0.4800 -0.1388 -0.0059 66427TIP3 H1 9344 7.553 9.678 13.989 -0.9148 -0.1339 -1.7392 66427TIP3 H2 9345 7.464 9.560 13.957 -0.9350 -1.0201 1.2327 66428TIP3 OH2 9346 7.965 8.836 14.092 -0.0844 0.2045 -0.5613 66428TIP3 H1 9347 8.054 8.857 14.063 0.1581 -0.4474 -0.3230 66428TIP3 H2 9348 7.971 8.836 14.188 -0.4621 0.6568 -0.5389 66429TIP3 OH2 9349 6.311 2.051 11.973 0.2138 0.8271 0.5101 66429TIP3 H1 9350 6.218 2.040 11.950 0.7012 -0.6670 -0.9308 66429TIP3 H2 9351 6.359 2.011 11.900 2.0125 1.6296 1.1911 66430TIP3 OH2 9352 5.138 5.246 14.996 -0.5439 -0.5836 0.1387 66430TIP3 H1 9353 5.208 5.181 15.011 -0.5796 -0.7409 -0.3390 66430TIP3 H2 9354 5.085 5.243 15.076 -0.4995 -1.0902 0.1576 66431TIP3 OH2 9355 3.448 0.063 14.190 -0.5686 -0.2350 0.1013 66431TIP3 H1 9356 3.522 0.008 14.163 0.4800 1.7843 -1.4118 66431TIP3 H2 9357 3.480 0.112 14.265 -1.1766 -0.9862 0.8626 66432TIP3 OH2 9358 1.616 2.020 13.526 -0.3059 -0.3958 -0.2687 66432TIP3 H1 9359 1.541 2.022 13.467 0.7847 -1.2370 -1.7364 66432TIP3 H2 9360 1.591 1.959 13.595 -0.6196 -1.3930 -1.2524 66433TIP3 OH2 9361 5.788 3.803 8.721 -0.0901 0.0239 0.0704 66433TIP3 H1 9362 5.852 3.784 8.790 -0.9709 -1.5833 0.4751 66433TIP3 H2 9363 5.809 3.742 8.651 -1.7859 -1.2685 0.6244 66434TIP3 OH2 9364 8.195 1.150 12.124 0.4411 -0.1287 0.0285 66434TIP3 H1 9365 8.106 1.116 12.115 0.9479 -1.7902 0.8513 66434TIP3 H2 9366 8.246 1.103 12.058 0.4809 1.9207 -1.4990 66435TIP3 OH2 9367 2.037 6.818 7.773 0.2982 0.4922 0.2044 66435TIP3 H1 9368 2.083 6.734 7.776 1.2113 0.9464 -0.5457 66435TIP3 H2 9369 1.995 6.819 7.686 0.2220 0.7703 0.2446 66436TIP3 OH2 9370 3.710 11.470 10.435 0.0751 0.3277 -0.6432 66436TIP3 H1 9371 3.776 11.406 10.408 -0.3839 -0.5351 0.2535 66436TIP3 H2 9372 3.651 11.476 10.359 -1.8442 -2.9188 0.4144 66437TIP3 OH2 9373 4.810 2.731 15.777 -0.4167 0.2909 -1.0060 66437TIP3 H1 9374 4.901 2.717 15.750 -0.5627 1.3603 -2.1692 66437TIP3 H2 9375 4.763 2.656 15.740 -0.2239 0.4886 -1.6691 66438TIP3 OH2 9376 1.480 7.788 9.025 -0.2210 -0.1136 -0.1422 66438TIP3 H1 9377 1.386 7.792 9.012 -0.0293 1.6434 -1.4211 66438TIP3 H2 9378 1.516 7.787 8.936 0.9776 -0.9092 0.3255 66439TIP3 OH2 9379 10.175 8.918 14.773 -0.0529 -0.2375 0.5888 66439TIP3 H1 9380 10.170 8.919 14.677 1.0520 0.2438 0.5245 66439TIP3 H2 9381 10.199 8.828 14.795 -1.4257 -0.6528 0.5014 66440TIP3 OH2 9382 0.440 6.191 14.373 -0.5436 0.4935 -0.1218 66440TIP3 H1 9383 0.536 6.195 14.373 -0.4245 -1.2076 0.4008 66440TIP3 H2 9384 0.413 6.255 14.439 0.4549 -1.3408 2.2129 66441TIP3 OH2 9385 10.249 3.126 7.925 0.2255 -0.3113 0.2746 66441TIP3 H1 9386 10.292 3.177 7.994 0.9204 0.7034 -0.8531 66441TIP3 H2 9387 10.177 3.182 7.896 0.4594 -0.3372 -0.3822 66442TIP3 OH2 9388 6.236 11.150 15.370 -0.0499 0.3165 -1.1721 66442TIP3 H1 9389 6.157 11.178 15.416 1.3950 -1.2542 2.6952 66442TIP3 H2 9390 6.305 11.207 15.404 1.1886 -1.2487 -0.9270 66443TIP3 OH2 9391 4.706 6.348 13.141 0.7501 -0.1469 0.6598 66443TIP3 H1 9392 4.687 6.437 13.170 -2.4576 -1.0387 1.8169 66443TIP3 H2 9393 4.797 6.350 13.113 1.5159 2.9063 2.8401 66444TIP3 OH2 9394 3.626 6.267 9.124 -0.0776 0.2652 -0.4328 66444TIP3 H1 9395 3.587 6.338 9.175 -0.2269 0.3728 -0.6939 66444TIP3 H2 9396 3.623 6.191 9.183 -1.9212 -0.0806 -0.8997 66445TIP3 OH2 9397 7.463 7.723 11.717 -0.1935 -0.3341 0.3207 66445TIP3 H1 9398 7.549 7.763 11.722 -1.6091 3.2694 -0.9810 66445TIP3 H2 9399 7.402 7.796 11.714 -3.3478 -2.6913 0.8252 66446TIP3 OH2 9400 9.100 1.215 9.419 -0.6307 0.5956 0.0880 66446TIP3 H1 9401 9.058 1.138 9.380 -1.2929 0.9211 0.1399 66446TIP3 H2 9402 9.192 1.192 9.425 -0.6246 0.2566 -1.0074 66447TIP3 OH2 9403 7.118 5.647 13.652 0.2436 0.5387 0.3228 66447TIP3 H1 9404 7.064 5.636 13.730 -0.9045 1.0340 -0.3853 66447TIP3 H2 9405 7.167 5.728 13.668 -0.8885 1.3101 0.0451 66448TIP3 OH2 9406 8.930 6.957 14.472 -0.2179 -0.0441 0.1400 66448TIP3 H1 9407 8.876 6.880 14.457 -0.0458 -0.1263 -0.0449 66448TIP3 H2 9408 8.886 7.002 14.545 -1.0015 0.3194 -0.5398 66449TIP3 OH2 9409 3.985 2.002 8.584 -0.1704 -0.0240 0.4256 66449TIP3 H1 9410 4.018 1.930 8.638 1.0711 0.5834 0.4996 66449TIP3 H2 9411 3.991 2.079 8.640 -0.7617 0.2804 0.0812 66450TIP3 OH2 9412 7.026 10.184 12.268 -0.8914 -0.1723 -0.8502 66450TIP3 H1 9413 6.944 10.227 12.245 -0.5784 -0.1647 -2.0260 66450TIP3 H2 9414 7.045 10.127 12.193 0.1987 -0.1410 -0.6190 66451TIP3 OH2 9415 10.322 0.503 14.486 -0.7880 0.3565 0.1172 66451TIP3 H1 9416 10.370 0.526 14.407 -0.3415 1.9541 0.8143 66451TIP3 H2 9417 10.379 0.443 14.533 -0.7169 0.0174 -0.4045 66452TIP3 OH2 9418 4.872 3.772 8.439 0.3847 -0.4046 0.2874 66452TIP3 H1 9419 4.861 3.805 8.529 0.7324 0.1476 0.1381 66452TIP3 H2 9420 4.907 3.684 8.450 -1.8905 -1.3104 0.7190 66453TIP3 OH2 9421 10.943 2.430 12.796 1.0909 -0.6198 -0.1168 66453TIP3 H1 9422 10.867 2.488 12.804 1.8097 0.3478 -0.2099 66453TIP3 H2 9423 10.994 2.446 12.876 0.5836 -2.1955 0.5563 66454TIP3 OH2 9424 7.267 8.471 12.102 -0.8407 0.2066 -0.1463 66454TIP3 H1 9425 7.359 8.463 12.126 -0.6519 0.8395 -0.6302 66454TIP3 H2 9426 7.229 8.386 12.125 -0.0865 -0.1458 -0.1643 66455TIP3 OH2 9427 7.755 3.945 8.390 0.4167 -0.5348 -0.7307 66455TIP3 H1 9428 7.737 3.971 8.300 -2.6448 -0.4170 -0.2129 66455TIP3 H2 9429 7.757 4.028 8.439 -1.3469 -0.7257 -0.2561 66456TIP3 OH2 9430 0.863 3.787 12.034 0.1577 -0.1251 0.1516 66456TIP3 H1 9431 0.935 3.758 11.978 -0.0858 -1.5962 0.5377 66456TIP3 H2 9432 0.788 3.792 11.976 0.1723 -0.4519 0.0992 66457TIP3 OH2 9433 6.919 3.496 12.471 -0.3961 -0.4476 -0.4524 66457TIP3 H1 9434 6.903 3.572 12.415 0.7418 -0.8834 -1.4131 66457TIP3 H2 9435 6.842 3.440 12.459 -0.3008 -0.4003 -1.3812 66458TIP3 OH2 9436 10.275 2.184 11.375 -0.3058 0.6832 0.0910 66458TIP3 H1 9437 10.333 2.195 11.450 1.7323 -0.9066 -1.1439 66458TIP3 H2 9438 10.316 2.235 11.305 -1.0344 0.4432 -0.5240 66459TIP3 OH2 9439 8.596 10.005 7.736 -0.0128 0.4581 -0.3921 66459TIP3 H1 9440 8.593 9.988 7.642 1.6076 -3.4318 0.0806 66459TIP3 H2 9441 8.620 9.921 7.775 -0.3614 1.9705 3.5238 66460TIP3 OH2 9442 6.057 5.542 12.478 0.1081 -0.2992 -0.1233 66460TIP3 H1 9443 5.997 5.586 12.539 0.9287 1.8140 -0.7428 66460TIP3 H2 9444 6.110 5.485 12.533 -2.0283 -1.7739 0.5168 66461TIP3 OH2 9445 8.703 11.175 10.532 0.1324 0.3197 -0.6020 66461TIP3 H1 9446 8.615 11.193 10.563 0.0930 -0.2394 -0.3898 66461TIP3 H2 9447 8.706 11.214 10.444 -0.1417 0.8300 -0.3869 66462TIP3 OH2 9448 8.942 6.452 9.119 0.3347 0.0714 -0.3398 66462TIP3 H1 9449 9.012 6.442 9.184 0.3849 -1.5341 -0.5974 66462TIP3 H2 9450 8.975 6.407 9.041 -1.3545 -1.6588 -0.1353 66463TIP3 OH2 9451 2.606 3.409 14.118 0.1987 0.2420 0.0613 66463TIP3 H1 9452 2.562 3.412 14.033 0.9351 -1.2691 -0.4173 66463TIP3 H2 9453 2.641 3.497 14.130 -0.2955 0.6013 -0.9875 66464TIP3 OH2 9454 2.348 0.149 12.658 0.4607 -0.1661 0.2329 66464TIP3 H1 9455 2.399 0.208 12.713 0.8049 -1.8426 1.8279 66464TIP3 H2 9456 2.413 0.088 12.622 -0.0157 -0.2664 -0.4814 66465TIP3 OH2 9457 0.373 7.362 9.227 0.8567 0.5478 -0.6780 66465TIP3 H1 9458 0.347 7.277 9.190 0.4183 0.0405 0.7503 66465TIP3 H2 9459 0.313 7.424 9.186 -0.4224 -0.1638 0.0272 66466TIP3 OH2 9460 1.883 11.134 11.794 -0.0156 0.2329 -0.5669 66466TIP3 H1 9461 1.933 11.145 11.712 -0.5325 0.3147 -0.8752 66466TIP3 H2 9462 1.950 11.118 11.860 0.5047 1.4661 -0.7663 66467TIP3 OH2 9463 0.316 11.355 8.752 0.4305 -0.6197 -0.3219 66467TIP3 H1 9464 0.398 11.404 8.764 0.4438 -1.1621 2.3896 66467TIP3 H2 9465 0.266 11.407 8.689 1.1548 1.9664 1.1034 66468TIP3 OH2 9466 2.676 0.655 8.832 -0.2021 -0.2266 -0.0389 66468TIP3 H1 9467 2.702 0.710 8.906 -1.3861 0.9958 -0.4771 66468TIP3 H2 9468 2.614 0.709 8.783 -0.9542 -1.7467 -0.8375 66469TIP3 OH2 9469 3.195 0.139 9.450 -0.0360 0.0169 -0.5052 66469TIP3 H1 9470 3.121 0.079 9.450 0.4902 -0.6619 0.9912 66469TIP3 H2 9471 3.200 0.169 9.359 -0.6348 -1.7849 -1.1893 66470TIP3 OH2 9472 7.324 1.159 13.421 -0.1126 0.8084 0.0755 66470TIP3 H1 9473 7.277 1.197 13.347 0.3838 4.0790 1.2585 66470TIP3 H2 9474 7.410 1.136 13.386 -1.1838 -1.5641 -1.2013 66471TIP3 OH2 9475 5.691 6.539 15.494 -0.3685 0.2978 -0.5401 66471TIP3 H1 9476 5.679 6.602 15.565 -0.3116 0.1093 -0.3627 66471TIP3 H2 9477 5.711 6.457 15.538 -0.7838 0.0775 -0.7622 66472TIP3 OH2 9478 5.215 0.920 7.207 0.7691 -0.0512 0.4009 66472TIP3 H1 9479 5.124 0.949 7.211 0.9216 0.9062 -1.8112 66472TIP3 H2 9480 5.214 0.834 7.247 -1.1604 -0.1543 0.2312 66473TIP3 OH2 9481 8.356 1.495 12.708 -0.4701 -0.2714 -0.0302 66473TIP3 H1 9482 8.356 1.553 12.632 0.4554 0.2199 0.3274 66473TIP3 H2 9483 8.264 1.485 12.730 -0.7026 0.2184 -0.7351 66474TIP3 OH2 9484 6.350 3.897 9.463 0.2251 0.1056 -0.4103 66474TIP3 H1 9485 6.370 3.888 9.556 -0.2282 -1.1948 -0.4219 66474TIP3 H2 9486 6.424 3.856 9.418 -0.0472 -0.1969 -0.5878 66475TIP3 OH2 9487 7.455 6.880 8.313 -0.7327 0.3176 0.2873 66475TIP3 H1 9488 7.402 6.806 8.344 -1.3503 0.8166 0.4607 66475TIP3 H2 9489 7.545 6.853 8.328 -0.9664 -0.1719 0.8711 66476TIP3 OH2 9490 8.446 11.395 14.070 0.2376 -0.4563 -0.1384 66476TIP3 H1 9491 8.419 11.317 14.119 0.3525 0.2719 1.1076 66476TIP3 H2 9492 8.541 11.400 14.083 0.2223 -0.0793 -0.1685 66477TIP3 OH2 9493 6.607 7.804 15.233 0.5971 -0.7712 -0.1516 66477TIP3 H1 9494 6.565 7.734 15.283 0.3136 0.2683 1.1223 66477TIP3 H2 9495 6.698 7.803 15.263 0.9514 -1.5017 -1.1936 66478TIP3 OH2 9496 10.234 9.224 8.219 -0.0848 0.1246 -0.4761 66478TIP3 H1 9497 10.157 9.267 8.256 1.1877 1.1126 1.1264 66478TIP3 H2 9498 10.288 9.296 8.184 1.7451 -0.1350 1.6072 66479TIP3 OH2 9499 9.788 8.624 14.667 0.0160 -0.2673 -0.4257 66479TIP3 H1 9500 9.883 8.614 14.674 0.5066 3.2590 0.0440 66479TIP3 H2 9501 9.761 8.556 14.605 2.6505 -2.0068 0.1642 66480TIP3 OH2 9502 4.946 6.973 14.595 -0.1926 -0.3315 -0.1209 66480TIP3 H1 9503 5.030 6.979 14.550 -0.1698 0.4404 0.0084 66480TIP3 H2 9504 4.937 7.057 14.640 -0.5851 -0.7768 0.6551 66481TIP3 OH2 9505 10.063 4.332 9.633 -0.1246 -0.2259 -0.6454 66481TIP3 H1 9506 10.144 4.322 9.583 -0.5826 0.6559 -1.6023 66481TIP3 H2 9507 10.039 4.242 9.658 0.6396 -0.5836 -1.1492 66482TIP3 OH2 9508 5.842 8.007 13.935 0.0577 0.2526 0.7296 66482TIP3 H1 9509 5.787 8.068 13.983 -1.1692 -1.7763 2.0349 66482TIP3 H2 9510 5.786 7.973 13.866 0.8405 0.8129 -0.2101 66483TIP3 OH2 9511 7.119 6.614 8.937 0.2249 0.5812 0.6269 66483TIP3 H1 9512 7.110 6.654 8.850 0.6848 -0.5081 0.0516 66483TIP3 H2 9513 7.180 6.671 8.984 2.9460 -0.7154 -1.0574 66484TIP3 OH2 9514 10.827 5.901 12.278 0.2298 -0.0882 -0.5950 66484TIP3 H1 9515 10.764 5.903 12.206 -0.7479 1.6066 0.2432 66484TIP3 H2 9516 10.805 5.822 12.328 -0.0724 -0.4529 -1.2927 66485TIP3 OH2 9517 10.661 8.358 10.028 -0.0743 -0.1641 -0.0409 66485TIP3 H1 9518 10.717 8.356 10.106 -0.1133 2.5038 0.1582 66485TIP3 H2 9519 10.722 8.366 9.955 -0.0919 -0.9003 -0.1380 66486TIP3 OH2 9520 0.722 9.350 12.354 0.2244 -0.1059 0.1585 66486TIP3 H1 9521 0.693 9.344 12.445 0.1465 -1.1125 0.0738 66486TIP3 H2 9522 0.753 9.441 12.345 0.2081 0.0132 1.1733 66487TIP3 OH2 9523 8.548 0.880 14.732 0.2449 0.0364 -0.0395 66487TIP3 H1 9524 8.556 0.941 14.806 -3.4438 0.2915 0.3480 66487TIP3 H2 9525 8.457 0.890 14.703 0.7979 -2.0659 -2.8800 66488TIP3 OH2 9526 11.536 3.536 9.104 -0.0731 0.5594 0.2468 66488TIP3 H1 9527 11.446 3.506 9.115 0.3207 -1.2415 -1.0081 66488TIP3 H2 9528 11.531 3.606 9.038 -0.5778 0.7201 0.4524 66489TIP3 OH2 9529 9.972 1.750 14.585 -0.0750 -0.6218 0.4084 66489TIP3 H1 9530 10.039 1.741 14.517 -1.3015 0.6679 -1.0324 66489TIP3 H2 9531 9.939 1.661 14.597 -2.4863 -0.5145 -3.5764 66490TIP3 OH2 9532 2.211 9.116 14.856 -0.1574 0.1534 -0.0807 66490TIP3 H1 9533 2.153 9.192 14.853 -0.2492 0.1749 1.3080 66490TIP3 H2 9534 2.259 9.126 14.938 1.0635 -0.4108 -0.7104 66491TIP3 OH2 9535 6.000 8.237 10.752 0.0525 0.9621 -0.2194 66491TIP3 H1 9536 5.959 8.299 10.692 -0.3480 -1.4035 -2.5749 66491TIP3 H2 9537 5.927 8.192 10.794 0.2582 -0.0047 -0.8646 66492TIP3 OH2 9538 4.559 5.177 13.926 0.1310 0.0039 -1.1813 66492TIP3 H1 9539 4.651 5.170 13.948 -0.1067 -0.3161 -0.2795 66492TIP3 H2 9540 4.514 5.121 13.989 -0.8487 1.6478 -0.3337 66493TIP3 OH2 9541 6.028 1.550 9.990 -0.0796 0.1716 -0.1684 66493TIP3 H1 9542 6.081 1.471 10.000 -0.5686 -0.2658 -0.9382 66493TIP3 H2 9543 5.962 1.544 10.060 0.8600 0.7302 0.8093 66494TIP3 OH2 9544 4.010 11.383 12.927 -0.4153 -0.0883 0.7307 66494TIP3 H1 9545 4.082 11.320 12.927 -1.5205 -1.4880 -1.7633 66494TIP3 H2 9546 3.944 11.343 12.984 -0.5813 -0.5310 0.2319 66495TIP3 OH2 9547 7.637 1.918 13.642 -0.4185 -0.2079 0.7552 66495TIP3 H1 9548 7.683 1.836 13.661 -1.9416 -0.7468 2.3928 66495TIP3 H2 9549 7.662 1.939 13.552 0.4848 -2.1396 0.4995 66496TIP3 OH2 9550 5.711 10.313 13.780 1.0437 0.3286 -0.2760 66496TIP3 H1 9551 5.719 10.397 13.735 -0.3974 1.0720 0.7825 66496TIP3 H2 9552 5.694 10.250 13.710 2.0080 0.9211 -1.0707 66497TIP3 OH2 9553 10.709 10.666 14.005 0.0756 -0.1783 -0.0721 66497TIP3 H1 9554 10.691 10.727 14.077 -1.4587 -0.8018 0.1215 66497TIP3 H2 9555 10.766 10.715 13.946 0.4681 0.7419 1.0231 66498TIP3 OH2 9556 7.763 3.024 15.575 -0.3452 0.4239 0.0512 66498TIP3 H1 9557 7.710 2.954 15.614 0.0932 0.8404 1.4704 66498TIP3 H2 9558 7.836 2.978 15.533 -0.8459 -0.0449 -0.3139 66499TIP3 OH2 9559 6.928 1.915 13.886 0.1993 0.1232 0.0687 66499TIP3 H1 9560 6.892 1.840 13.934 -1.3292 0.7640 0.0069 66499TIP3 H2 9561 6.918 1.989 13.946 -0.6804 0.7245 -0.7737 66500TIP3 OH2 9562 5.712 7.605 7.669 -0.1619 0.1930 -0.1872 66500TIP3 H1 9563 5.778 7.673 7.654 -0.0445 -0.2390 -1.9268 66500TIP3 H2 9564 5.733 7.569 7.755 1.2315 0.7821 -0.2576 66501TIP3 OH2 9565 8.517 3.948 13.761 0.2800 -0.0479 0.1269 66501TIP3 H1 9566 8.464 4.023 13.735 0.6820 0.0104 -0.5573 66501TIP3 H2 9567 8.475 3.915 13.841 -0.2868 0.4971 0.0619 66502TIP3 OH2 9568 5.819 8.179 7.989 0.2494 0.0960 0.4823 66502TIP3 H1 9569 5.725 8.196 7.977 -0.0179 -1.4509 0.0740 66502TIP3 H2 9570 5.841 8.117 7.919 1.6000 0.4887 0.5322 66503TIP3 OH2 9571 4.658 3.120 12.257 -0.1179 -0.3266 0.1033 66503TIP3 H1 9572 4.672 3.136 12.350 -0.1428 -0.9052 0.2082 66503TIP3 H2 9573 4.714 3.184 12.213 -1.4485 1.1856 0.4889 66504TIP3 OH2 9574 11.001 7.184 12.797 -0.4871 0.2655 0.0737 66504TIP3 H1 9575 10.976 7.276 12.799 -1.4007 0.0971 -1.6599 66504TIP3 H2 9576 11.010 7.164 12.704 -0.6451 -1.4860 0.4050 66505TIP3 OH2 9577 2.222 11.333 8.789 -0.1502 0.2996 0.2965 66505TIP3 H1 9578 2.151 11.373 8.738 -0.4393 -0.0466 0.4191 66505TIP3 H2 9579 2.184 11.251 8.823 -0.3388 1.0432 1.9802 66506TIP3 OH2 9580 4.724 11.066 10.297 0.0994 -0.0592 -0.3529 66506TIP3 H1 9581 4.793 11.070 10.362 -0.3550 -1.2469 0.2297 66506TIP3 H2 9582 4.679 11.151 10.304 1.2154 0.5502 -0.4521 66507TIP3 OH2 9583 7.968 6.923 14.219 1.0017 0.2213 -0.2347 66507TIP3 H1 9584 7.954 6.982 14.293 -0.1449 0.3397 -0.5128 66507TIP3 H2 9585 7.951 6.836 14.254 -0.5892 0.3633 -0.5658 66508TIP3 OH2 9586 10.441 3.435 14.866 0.3546 0.1103 0.0083 66508TIP3 H1 9587 10.358 3.390 14.882 1.6109 -1.5696 2.6846 66508TIP3 H2 9588 10.506 3.378 14.908 2.6368 2.1899 -0.5322 66509TIP3 OH2 9589 7.606 10.078 14.170 0.0305 -0.2850 -0.7673 66509TIP3 H1 9590 7.580 10.087 14.079 -0.7511 -1.0521 -0.6263 66509TIP3 H2 9591 7.537 10.122 14.220 0.0627 -0.5383 -0.4986 66510TIP3 OH2 9592 5.003 3.492 12.040 -0.0928 0.2481 -0.0867 66510TIP3 H1 9593 4.992 3.445 11.957 1.4766 0.9370 -0.7142 66510TIP3 H2 9594 5.047 3.574 12.016 2.9886 -0.7282 1.6654 66511TIP3 OH2 9595 8.230 7.417 12.428 0.4840 0.8920 -0.0073 66511TIP3 H1 9596 8.186 7.403 12.344 -2.2862 1.0329 1.3121 66511TIP3 H2 9597 8.274 7.502 12.418 0.3694 0.8176 -1.3520 66512TIP3 OH2 9598 10.160 2.962 8.466 0.0370 0.3030 0.2109 66512TIP3 H1 9599 10.157 3.053 8.438 1.1197 0.5465 0.8418 66512TIP3 H2 9600 10.238 2.926 8.423 -0.0245 -0.1444 0.4640 66513TIP3 OH2 9601 9.621 6.054 14.553 -0.0156 -0.5110 -0.0826 66513TIP3 H1 9602 9.686 6.075 14.486 -0.2797 -0.4644 -0.3276 66513TIP3 H2 9603 9.671 6.050 14.635 0.5075 -1.6467 -0.4323 66514TIP3 OH2 9604 8.189 11.428 13.991 0.4696 0.4805 -0.2114 66514TIP3 H1 9605 8.278 11.410 14.020 0.4484 0.2479 -0.2888 66514TIP3 H2 9606 8.142 11.346 14.004 0.2406 0.6320 -0.0785 66515TIP3 OH2 9607 5.819 0.567 11.723 -0.3032 0.1391 0.4436 66515TIP3 H1 9608 5.897 0.585 11.775 -1.4149 0.5212 2.0781 66515TIP3 H2 9609 5.751 0.623 11.762 -2.0919 -2.2289 0.9572 66516TIP3 OH2 9610 0.362 1.950 9.226 0.4918 -0.5627 0.5395 66516TIP3 H1 9611 0.387 2.042 9.238 -0.3860 -0.1207 -0.8561 66516TIP3 H2 9612 0.443 1.907 9.198 0.8895 -0.2149 1.1214 66517TIP3 OH2 9613 2.919 1.859 12.217 0.3441 -0.1613 0.2132 66517TIP3 H1 9614 2.988 1.793 12.218 1.4230 0.8979 -0.6040 66517TIP3 H2 9615 2.860 1.830 12.148 -0.0657 -1.0839 0.9252 66518TIP3 OH2 9616 3.545 4.446 10.480 0.0100 -0.5992 0.3589 66518TIP3 H1 9617 3.594 4.391 10.541 2.0403 0.1152 -0.5560 66518TIP3 H2 9618 3.583 4.428 10.394 -1.3359 0.0103 -0.4124 66519TIP3 OH2 9619 9.596 0.215 14.515 -0.2958 0.0300 -0.2241 66519TIP3 H1 9620 9.577 0.123 14.497 -0.6418 0.0096 0.2343 66519TIP3 H2 9621 9.684 0.214 14.554 0.4810 0.0809 -1.8885 66520TIP3 OH2 9622 7.289 10.867 9.925 -0.3209 0.2511 -0.0031 66520TIP3 H1 9623 7.246 10.939 9.879 -1.2469 0.5890 1.3321 66520TIP3 H2 9624 7.277 10.887 10.018 0.1907 -1.1643 0.4006 66521TIP3 OH2 9625 5.153 6.093 13.237 -0.3529 -0.1720 0.2502 66521TIP3 H1 9626 5.242 6.127 13.234 -0.7460 0.8797 0.2912 66521TIP3 H2 9627 5.149 6.031 13.164 0.6195 -0.7952 0.6961 66522TIP3 OH2 9628 11.386 0.628 11.251 0.2729 -0.4470 -0.2238 66522TIP3 H1 9629 11.318 0.619 11.317 0.9643 -2.8661 0.2472 66522TIP3 H2 9630 11.349 0.590 11.171 0.1124 0.7892 -0.7751 66523TIP3 OH2 9631 0.375 9.101 9.445 -0.6443 0.1034 0.4098 66523TIP3 H1 9632 0.402 9.014 9.474 0.3656 0.1823 -0.2714 66523TIP3 H2 9633 0.349 9.088 9.353 1.0559 0.7992 -0.2014 66524TIP3 OH2 9634 10.561 2.426 10.991 -0.5100 -0.2016 0.2034 66524TIP3 H1 9635 10.567 2.516 11.021 -3.1792 0.3792 -0.7311 66524TIP3 H2 9636 10.479 2.393 11.028 0.0892 -2.0611 0.0112 66525TIP3 OH2 9637 0.368 10.068 8.533 -0.6715 0.2795 0.4383 66525TIP3 H1 9638 0.394 10.153 8.496 -1.1368 0.0679 -0.3976 66525TIP3 H2 9639 0.272 10.068 8.527 -0.6838 -0.2294 0.6081 66526TIP3 OH2 9640 5.114 0.636 8.195 -0.2113 -0.0854 0.2219 66526TIP3 H1 9641 5.078 0.723 8.207 2.5181 1.4992 -1.7928 66526TIP3 H2 9642 5.141 0.608 8.282 -2.0233 0.5880 1.0430 66527TIP3 OH2 9643 9.092 1.914 9.887 -0.7609 0.1356 0.4117 66527TIP3 H1 9644 9.143 1.905 9.968 -1.5791 0.1625 0.9437 66527TIP3 H2 9645 9.133 1.853 9.826 0.5070 0.8604 0.5084 66528TIP3 OH2 9646 2.063 7.560 12.910 -0.8871 -0.6203 -0.7686 66528TIP3 H1 9647 2.078 7.550 13.004 -0.4385 -2.4296 -0.9916 66528TIP3 H2 9648 2.004 7.635 12.903 -4.3188 -2.8361 1.2946 66529TIP3 OH2 9649 9.264 3.424 9.477 0.1830 0.1691 -0.6448 66529TIP3 H1 9650 9.185 3.385 9.440 -0.5295 -0.9276 1.8831 66529TIP3 H2 9651 9.233 3.506 9.517 0.7941 0.9039 -1.6128 66530TIP3 OH2 9652 5.882 11.284 11.170 -0.7792 -0.1794 0.0769 66530TIP3 H1 9653 5.893 11.303 11.264 0.4230 -1.0394 0.1320 66530TIP3 H2 9654 5.796 11.243 11.164 -0.7759 -0.3212 0.8530 66531TIP3 OH2 9655 9.086 7.650 10.027 0.2513 -0.3048 -0.5760 66531TIP3 H1 9656 9.158 7.599 9.992 0.2760 -0.0907 -0.8331 66531TIP3 H2 9657 9.010 7.624 9.975 0.0546 -0.8354 -0.0399 66532TIP3 OH2 9658 8.055 9.427 10.820 -0.0666 0.2044 0.5456 66532TIP3 H1 9659 8.001 9.380 10.756 -0.1309 1.5422 -0.4322 66532TIP3 H2 9660 8.129 9.461 10.769 -0.2677 1.5361 1.0842 66533TIP3 OH2 9661 0.450 6.987 10.590 0.7158 0.0952 -0.6773 66533TIP3 H1 9662 0.486 7.055 10.533 0.6454 1.1945 0.5707 66533TIP3 H2 9663 0.376 7.028 10.634 2.2949 0.1491 2.1542 66534TIP3 OH2 9664 9.763 11.283 10.173 0.1925 -0.6705 -0.2624 66534TIP3 H1 9665 9.691 11.221 10.165 -1.7528 1.2072 1.4859 66534TIP3 H2 9666 9.840 11.235 10.141 -1.4585 -3.3899 -0.4362 66535TIP3 OH2 9667 10.536 6.542 13.599 -0.3882 0.0566 -0.6772 66535TIP3 H1 9668 10.581 6.479 13.543 -0.5765 -0.0444 -0.7157 66535TIP3 H2 9669 10.460 6.570 13.548 0.0309 0.7931 -0.9240 66536TIP3 OH2 9670 10.892 9.058 11.449 -0.1306 0.0449 -0.3947 66536TIP3 H1 9671 10.810 9.079 11.494 -1.4598 -3.3916 -0.8605 66536TIP3 H2 9672 10.891 9.113 11.371 -0.8313 1.6749 0.6973 66537TIP3 OH2 9673 0.113 9.082 10.460 0.0841 1.2805 0.0393 66537TIP3 H1 9674 0.177 9.015 10.483 -1.6766 -0.0471 1.2826 66537TIP3 H2 9675 0.083 9.057 10.373 -1.1791 -0.0938 0.8345 66538TIP3 OH2 9676 10.097 6.813 11.952 -0.0560 0.4535 0.2711 66538TIP3 H1 9677 10.005 6.821 11.974 0.2126 1.6419 1.0620 66538TIP3 H2 9678 10.120 6.723 11.976 -0.5668 0.7130 1.8784 66539TIP3 OH2 9679 8.045 10.779 15.072 0.0808 0.1876 0.0494 66539TIP3 H1 9680 8.056 10.862 15.118 -2.1617 0.5980 -0.0251 66539TIP3 H2 9681 7.978 10.733 15.122 1.5195 -1.7446 0.2655 66540TIP3 OH2 9682 10.383 6.273 10.877 0.5020 -0.5663 -0.2233 66540TIP3 H1 9683 10.446 6.345 10.881 -1.1940 1.0628 -1.0340 66540TIP3 H2 9684 10.412 6.220 10.802 0.1942 0.9346 -1.4527 66541TIP3 OH2 9685 10.002 3.535 9.534 0.4241 -0.5523 -0.1671 66541TIP3 H1 9686 9.927 3.490 9.494 1.0664 -0.6926 -1.2721 66541TIP3 H2 9687 9.989 3.627 9.511 0.4180 -0.5282 -0.0674 66542TIP3 OH2 9688 8.677 9.146 9.465 0.0430 -0.4851 0.1313 66542TIP3 H1 9689 8.607 9.110 9.520 -2.0395 3.5814 0.5097 66542TIP3 H2 9690 8.635 9.160 9.380 0.2210 2.1429 0.4026 66543TIP3 OH2 9691 11.241 11.469 11.003 -0.2981 -0.0767 0.0289 66543TIP3 H1 9692 11.209 11.545 10.955 2.8795 2.1270 1.0622 66543TIP3 H2 9693 11.293 11.420 10.939 0.8710 0.8389 0.2335 66544TIP3 OH2 9694 2.292 1.726 10.298 -0.2196 -0.0068 -0.5115 66544TIP3 H1 9695 2.326 1.812 10.323 -0.1569 0.0139 -0.6620 66544TIP3 H2 9696 2.204 1.723 10.335 0.3503 -0.5120 0.8543 66545TIP3 OH2 9697 10.367 10.850 14.687 -0.3137 0.1562 -0.0983 66545TIP3 H1 9698 10.456 10.816 14.696 -0.1760 -0.4709 -2.8298 66545TIP3 H2 9699 10.366 10.930 14.739 1.0485 -1.1100 2.0247 66546TIP3 OH2 9700 1.582 1.773 10.839 -0.4513 -0.0717 0.2976 66546TIP3 H1 9701 1.596 1.705 10.773 -0.6189 -0.2708 0.4619 66546TIP3 H2 9702 1.622 1.737 10.918 1.2194 0.8680 -0.0833 66547TIP3 OH2 9703 1.046 10.212 11.732 -0.2840 -0.4168 -0.3687 66547TIP3 H1 9704 0.959 10.236 11.702 -0.1998 1.1607 0.5474 66547TIP3 H2 9705 1.035 10.192 11.825 0.3809 0.1504 -0.1593 66548TIP3 OH2 9706 9.575 1.517 14.122 0.1670 -0.1297 -0.0930 66548TIP3 H1 9707 9.549 1.573 14.048 0.1963 0.2355 0.1722 66548TIP3 H2 9708 9.649 1.563 14.161 1.5293 -1.3769 -1.1023 66549TIP3 OH2 9709 1.511 8.993 8.357 -0.3892 -0.8048 0.5432 66549TIP3 H1 9710 1.428 8.973 8.313 -0.1982 -2.1899 0.7899 66549TIP3 H2 9711 1.570 8.922 8.332 0.1346 -0.8972 1.9457 66550TIP3 OH2 9712 3.733 6.797 15.334 0.4164 -0.0930 -0.7575 66550TIP3 H1 9713 3.726 6.779 15.428 0.3596 2.0000 -0.3127 66550TIP3 H2 9714 3.806 6.743 15.305 -1.1945 -2.8090 -0.1048 66551TIP3 OH2 9715 6.174 2.811 11.255 -0.0989 -0.0918 0.0965 66551TIP3 H1 9716 6.199 2.879 11.193 -2.6552 -1.0672 -2.2090 66551TIP3 H2 9717 6.131 2.858 11.326 -0.0044 0.8300 -0.4399 66552TIP3 OH2 9718 2.683 8.578 10.273 0.4008 -0.3485 0.0656 66552TIP3 H1 9719 2.593 8.576 10.306 0.1340 0.4610 -0.5872 66552TIP3 H2 9720 2.679 8.534 10.188 0.8093 -1.1368 0.4447 66553TIP3 OH2 9721 9.602 1.313 10.519 -0.1749 0.5765 -0.0128 66553TIP3 H1 9722 9.574 1.238 10.467 2.1369 -0.4639 0.1133 66553TIP3 H2 9723 9.611 1.384 10.456 -1.7415 0.5919 -0.2469 66554TIP3 OH2 9724 0.446 1.248 8.586 0.0896 0.2032 0.1871 66554TIP3 H1 9725 0.421 1.191 8.659 -0.4427 -0.4417 -0.4839 66554TIP3 H2 9726 0.385 1.225 8.515 0.0492 1.4101 -0.1947 66555TIP3 OH2 9727 2.733 6.476 9.342 -0.2245 -0.1834 -0.7354 66555TIP3 H1 9728 2.825 6.483 9.317 0.2071 -1.4168 0.3724 66555TIP3 H2 9729 2.729 6.398 9.398 -1.2586 1.7200 2.1118 66556TIP3 OH2 9730 6.935 11.112 9.995 0.1965 -0.0156 -1.0537 66556TIP3 H1 9731 6.843 11.090 10.007 0.3248 -0.7277 -1.3213 66556TIP3 H2 9732 6.971 11.115 10.084 -0.6030 2.7243 -0.7395 66557TIP3 OH2 9733 7.574 4.138 12.171 -0.0883 0.3363 0.3305 66557TIP3 H1 9734 7.491 4.185 12.181 -0.3938 -0.2407 0.5128 66557TIP3 H2 9735 7.555 4.049 12.198 0.6006 0.2016 0.3914 66558TIP3 OH2 9736 6.861 8.170 12.988 0.1912 -0.2870 0.1847 66558TIP3 H1 9737 6.895 8.229 12.922 1.3225 -0.1384 0.8784 66558TIP3 H2 9738 6.768 8.192 12.994 0.2225 0.1663 -0.8519 66559TIP3 OH2 9739 0.153 2.631 13.120 0.2689 0.3519 0.1955 66559TIP3 H1 9740 0.235 2.589 13.145 -0.2340 0.2665 1.7840 66559TIP3 H2 9741 0.135 2.694 13.190 -1.3782 -0.1352 0.2550 66560TIP3 OH2 9742 10.715 6.464 9.187 0.1998 -0.0331 -0.2979 66560TIP3 H1 9743 10.702 6.429 9.099 0.8840 -1.2760 0.0787 66560TIP3 H2 9744 10.661 6.408 9.244 0.4375 0.2205 0.1866 66561TIP3 OH2 9745 0.754 5.435 10.766 -0.5328 -0.1402 -0.4216 66561TIP3 H1 9746 0.801 5.352 10.775 0.3694 0.4748 1.0124 66561TIP3 H2 9747 0.704 5.426 10.686 0.4980 -1.6084 -0.9433 66562TIP3 OH2 9748 7.313 3.274 11.653 0.0481 0.0468 0.1524 66562TIP3 H1 9749 7.233 3.222 11.661 0.0128 -0.3378 -2.1343 66562TIP3 H2 9750 7.384 3.213 11.672 -0.0400 -0.6228 -1.5829 66563TIP3 OH2 9751 7.674 8.238 13.128 0.4113 -0.1987 0.6711 66563TIP3 H1 9752 7.610 8.167 13.118 1.3622 -0.9865 -0.0214 66563TIP3 H2 9753 7.633 8.298 13.190 -1.2261 -0.4076 -0.1387 66564TIP3 OH2 9754 10.575 6.108 14.000 0.0280 -0.6648 0.2534 66564TIP3 H1 9755 10.572 6.201 14.023 -2.5525 -0.1058 -1.7890 66564TIP3 H2 9756 10.660 6.096 13.959 0.7184 0.5899 1.2564 66565TIP3 OH2 9757 7.414 10.871 12.729 0.2309 -0.0578 -0.7324 66565TIP3 H1 9758 7.404 10.807 12.799 0.5031 -0.7246 -1.2871 66565TIP3 H2 9759 7.324 10.888 12.699 -0.1073 1.8154 1.1207 66566TIP3 OH2 9760 2.715 0.709 9.741 0.2088 -0.5068 -0.5379 66566TIP3 H1 9761 2.655 0.728 9.670 -0.5277 2.0557 0.6528 66566TIP3 H2 9762 2.800 0.740 9.710 -0.0334 0.2236 -0.5041 66567TIP3 OH2 9763 7.447 4.454 11.915 0.5939 0.1531 0.1801 66567TIP3 H1 9764 7.356 4.483 11.918 0.0458 -1.4080 -0.4417 66567TIP3 H2 9765 7.450 4.391 11.843 1.5757 -1.7575 1.8146 66568TIP3 OH2 9766 1.204 2.359 10.541 0.5496 0.0533 -0.0894 66568TIP3 H1 9767 1.258 2.280 10.555 1.5744 0.7076 -0.1994 66568TIP3 H2 9768 1.254 2.429 10.583 0.7417 1.0230 -1.8464 66569TIP3 OH2 9769 4.190 11.248 11.819 -0.3148 0.6272 -0.4337 66569TIP3 H1 9770 4.162 11.237 11.910 -0.8709 -0.1279 -0.6886 66569TIP3 H2 9771 4.214 11.160 11.790 0.5648 0.9718 -0.8024 66570TIP3 OH2 9772 0.765 5.527 9.228 -0.4460 -0.1543 -0.0287 66570TIP3 H1 9773 0.696 5.592 9.244 0.6389 1.2964 -1.0061 66570TIP3 H2 9774 0.766 5.516 9.133 0.7557 -0.0666 -0.0339 66571TIP3 OH2 9775 1.571 2.048 8.189 0.5196 -0.3476 0.6603 66571TIP3 H1 9776 1.667 2.045 8.200 0.7090 -1.9926 -0.8850 66571TIP3 H2 9777 1.544 1.957 8.203 -0.4728 -0.4133 -1.3822 66572TIP3 OH2 9778 0.042 9.269 14.109 0.4186 0.7299 -0.1914 66572TIP3 H1 9779 0.019 9.229 14.025 -1.2780 1.4217 -0.0938 66572TIP3 H2 9780 0.116 9.218 14.141 -0.7717 -1.4329 -0.7171 66573TIP3 OH2 9781 2.860 1.033 10.159 -0.0860 -0.6285 -0.0495 66573TIP3 H1 9782 2.826 0.943 10.161 -0.1719 -0.7179 -2.5683 66573TIP3 H2 9783 2.946 1.026 10.199 0.4320 -2.1478 -1.2976 66574TIP3 OH2 9784 0.444 4.182 8.772 0.1496 0.1069 0.0664 66574TIP3 H1 9785 0.441 4.092 8.739 -1.4699 0.0941 0.1505 66574TIP3 H2 9786 0.395 4.178 8.854 0.1582 1.0477 0.1260 66575TIP3 OH2 9787 7.875 6.442 12.895 -0.2414 0.2129 0.4525 66575TIP3 H1 9788 7.961 6.484 12.894 -0.7264 1.2918 -1.8126 66575TIP3 H2 9789 7.813 6.513 12.877 -1.3161 -1.0002 -0.9408 66576TIP3 OH2 9790 11.363 6.562 9.572 -0.8895 -0.1081 0.8530 66576TIP3 H1 9791 11.348 6.636 9.631 0.7204 0.4682 0.5746 66576TIP3 H2 9792 11.337 6.485 9.623 -0.3326 0.4530 2.0047 66577TIP3 OH2 9793 6.079 1.579 14.083 -0.5362 -0.3583 -0.4874 66577TIP3 H1 9794 6.070 1.573 13.988 1.3825 0.9868 -0.8177 66577TIP3 H2 9795 6.110 1.493 14.110 1.6405 0.0525 -1.5036 66578TIP3 OH2 9796 11.498 7.047 13.854 -0.4395 -0.1141 0.1677 66578TIP3 H1 9797 11.551 6.997 13.915 -1.0759 -0.2448 0.6311 66578TIP3 H2 9798 11.409 7.013 13.866 -0.6102 -0.0100 -0.6967 66579TIP3 OH2 9799 0.072 11.442 9.654 -0.1487 0.3121 0.1418 66579TIP3 H1 9800 0.128 11.396 9.716 0.1226 0.3433 -0.0790 66579TIP3 H2 9801 0.014 11.496 9.709 1.1112 1.5307 0.3284 66580TIP3 OH2 9802 5.696 10.003 9.170 0.3874 -0.4620 0.0247 66580TIP3 H1 9803 5.612 10.015 9.127 -0.1684 -0.1634 1.1654 66580TIP3 H2 9804 5.726 10.092 9.191 0.6853 -0.5966 0.1839 66581TIP3 OH2 9805 2.088 8.896 14.259 0.1572 -0.2546 -0.1820 66581TIP3 H1 9806 2.161 8.957 14.247 -0.6479 0.8350 0.2806 66581TIP3 H2 9807 2.125 8.825 14.312 0.6318 0.8234 0.9914 66582TIP3 OH2 9808 7.975 0.320 10.866 0.9858 0.3251 -0.1230 66582TIP3 H1 9809 7.907 0.368 10.912 -0.7582 0.3166 -2.5331 66582TIP3 H2 9810 8.040 0.300 10.934 -0.8169 1.3482 2.0333 66583TIP3 OH2 9811 3.731 4.603 13.425 0.4077 -0.6193 -0.2407 66583TIP3 H1 9812 3.789 4.548 13.373 0.1578 0.1783 -1.4044 66583TIP3 H2 9813 3.644 4.569 13.408 0.2020 0.4022 -1.3592 66584TIP3 OH2 9814 0.769 5.272 13.577 0.1675 0.4622 -0.0875 66584TIP3 H1 9815 0.726 5.295 13.659 1.0359 -2.7541 1.4174 66584TIP3 H2 9816 0.839 5.337 13.569 -0.5604 1.4588 1.1532 66585TIP3 OH2 9817 3.943 2.980 14.940 -0.1105 0.4318 0.2533 66585TIP3 H1 9818 3.865 2.985 14.996 -1.2923 -2.1331 -0.9803 66585TIP3 H2 9819 3.969 3.071 14.927 -1.6433 1.2781 2.3785 66586TIP3 OH2 9820 10.097 11.429 10.386 -0.2038 -0.2428 -0.4377 66586TIP3 H1 9821 10.003 11.410 10.393 -0.5491 0.8068 -1.8966 66586TIP3 H2 9822 10.109 11.509 10.437 -0.0072 -0.6022 0.0918 66587TIP3 OH2 9823 10.254 5.303 10.099 0.7009 0.1515 0.3733 66587TIP3 H1 9824 10.345 5.297 10.129 1.2759 0.4553 -1.2087 66587TIP3 H2 9825 10.261 5.311 10.003 -1.0712 -1.9182 0.0130 66588TIP3 OH2 9826 1.656 8.286 10.748 -0.4526 -0.5398 0.0004 66588TIP3 H1 9827 1.615 8.238 10.820 -1.6764 0.2089 -0.1614 66588TIP3 H2 9828 1.590 8.287 10.680 0.3873 -0.5180 -0.8311 66589TIP3 OH2 9829 2.830 4.131 13.309 -0.6443 0.1043 -0.5262 66589TIP3 H1 9830 2.887 4.057 13.331 -2.4305 -1.6707 -1.5174 66589TIP3 H2 9831 2.862 4.202 13.364 1.0944 -1.4088 0.5774 66590TIP3 OH2 9832 6.211 7.192 12.040 -0.0842 0.5344 -0.2797 66590TIP3 H1 9833 6.120 7.213 12.061 -0.5310 -2.2276 0.9157 66590TIP3 H2 9834 6.261 7.232 12.111 -0.8863 -1.9154 1.8294 66591TIP3 OH2 9835 2.762 1.786 10.009 -0.7012 0.0890 -0.5253 66591TIP3 H1 9836 2.801 1.699 9.997 0.0445 0.2930 0.2742 66591TIP3 H2 9837 2.686 1.786 9.951 -0.3994 -0.8949 -0.9598 66592TIP3 OH2 9838 8.406 4.715 13.785 -0.1084 0.2383 -0.2583 66592TIP3 H1 9839 8.440 4.743 13.700 -0.9241 1.2730 -0.2665 66592TIP3 H2 9840 8.322 4.760 13.794 0.0832 0.3672 1.2147 66593TIP3 OH2 9841 7.705 2.189 11.835 -0.5029 -0.0069 0.9660 66593TIP3 H1 9842 7.664 2.102 11.840 -1.4742 0.3011 -0.7284 66593TIP3 H2 9843 7.741 2.193 11.747 0.6299 0.8646 1.4513 66594TIP3 OH2 9844 5.974 10.013 8.728 0.2947 -0.2521 0.4820 66594TIP3 H1 9845 5.988 10.079 8.796 -1.2566 0.1969 0.4026 66594TIP3 H2 9846 5.977 10.062 8.646 2.1846 -0.7952 0.1627 66595TIP3 OH2 9847 4.603 10.308 11.513 0.6323 -0.6204 0.2909 66595TIP3 H1 9848 4.552 10.273 11.586 -1.1269 0.9678 -0.0915 66595TIP3 H2 9849 4.541 10.310 11.440 0.9060 2.2040 0.0221 66596TIP3 OH2 9850 3.485 9.524 8.690 0.9843 0.4838 0.2669 66596TIP3 H1 9851 3.547 9.456 8.662 0.2784 0.0328 -0.2341 66596TIP3 H2 9852 3.498 9.530 8.784 1.9112 0.5156 0.1534 66597TIP3 OH2 9853 4.312 9.420 14.855 -0.5246 0.1344 0.1326 66597TIP3 H1 9854 4.253 9.460 14.919 0.5708 -0.1976 1.3890 66597TIP3 H2 9855 4.272 9.440 14.770 -1.7557 1.0093 0.8833 66598TIP3 OH2 9856 1.420 3.877 13.628 -0.4878 -0.2135 -0.0672 66598TIP3 H1 9857 1.502 3.849 13.670 -1.2415 1.0436 2.4698 66598TIP3 H2 9858 1.365 3.799 13.627 0.6412 -1.0367 -1.6660 66599TIP3 OH2 9859 6.843 8.491 12.000 0.1905 0.4808 0.0812 66599TIP3 H1 9860 6.905 8.549 12.044 -0.1265 0.3164 0.7559 66599TIP3 H2 9861 6.860 8.504 11.907 0.2711 1.4927 0.2294 66600TIP3 OH2 9862 1.866 8.372 14.688 -0.8678 0.1567 -0.1189 66600TIP3 H1 9863 1.817 8.302 14.645 -0.1883 0.0937 -0.8008 66600TIP3 H2 9864 1.949 8.332 14.715 -0.1202 0.8846 -1.2558 66601TIP3 OH2 9865 9.596 8.129 13.916 0.0212 0.1011 0.1662 66601TIP3 H1 9866 9.625 8.220 13.910 2.5740 -0.7030 -1.7200 66601TIP3 H2 9867 9.521 8.131 13.975 0.1643 3.3618 0.4121 66602TIP3 OH2 9868 11.217 9.230 12.590 0.2538 0.0708 -0.2844 66602TIP3 H1 9869 11.249 9.280 12.515 0.6204 -0.1456 -0.2689 66602TIP3 H2 9870 11.168 9.157 12.552 1.3640 -0.6678 -0.3327 66603TIP3 OH2 9871 9.172 11.065 12.326 0.2164 -0.0222 -0.7067 66603TIP3 H1 9872 9.124 11.001 12.274 2.3651 -1.0315 -1.5412 66603TIP3 H2 9873 9.201 11.016 12.403 -0.2235 0.6332 -0.1110 66604TIP3 OH2 9874 4.943 11.155 12.185 -0.0348 -0.2090 0.3951 66604TIP3 H1 9875 4.987 11.081 12.143 0.9489 0.9728 -0.7141 66604TIP3 H2 9876 4.995 11.172 12.263 -0.9854 -1.4393 1.3391 66605TIP3 OH2 9877 8.439 9.653 12.998 0.2991 -0.0044 0.3242 66605TIP3 H1 9878 8.402 9.645 12.910 0.0231 1.0720 0.3221 66605TIP3 H2 9879 8.532 9.671 12.983 0.8435 -2.5454 0.3269 66606TIP3 OH2 9880 6.611 3.188 10.117 -0.0537 -0.1192 0.1114 66606TIP3 H1 9881 6.633 3.124 10.184 2.9120 0.9454 0.2686 66606TIP3 H2 9882 6.628 3.142 10.034 1.6651 0.2809 0.2165 66607TIP3 OH2 9883 0.681 7.455 10.893 -0.2460 -0.3041 -0.2138 66607TIP3 H1 9884 0.637 7.437 10.810 -0.6705 0.0201 -0.0642 66607TIP3 H2 9885 0.738 7.530 10.875 1.0176 -1.3320 -0.6648 66608TIP3 OH2 9886 5.119 5.401 8.524 0.4394 0.0976 -0.2879 66608TIP3 H1 9887 5.170 5.356 8.591 -0.6081 0.9972 1.1735 66608TIP3 H2 9888 5.039 5.428 8.570 -0.7647 -0.1212 -2.1613 66609TIP3 OH2 9889 7.269 1.635 9.555 0.1321 0.7129 0.5066 66609TIP3 H1 9890 7.232 1.685 9.482 -0.8756 0.2858 0.7017 66609TIP3 H2 9891 7.302 1.701 9.615 1.7796 1.0649 -0.7057 66610TIP3 OH2 9892 8.097 2.254 14.941 -0.3427 0.0072 0.0599 66610TIP3 H1 9893 8.021 2.298 14.980 0.5173 0.7982 0.8876 66610TIP3 H2 9894 8.119 2.306 14.864 -0.8764 -0.4680 -0.4308 66611TIP3 OH2 9895 2.396 3.494 11.768 -0.3690 -0.2220 0.0951 66611TIP3 H1 9896 2.308 3.461 11.750 -0.9834 0.8280 1.0366 66611TIP3 H2 9897 2.453 3.417 11.761 -1.4944 -1.1046 0.4382 66612TIP3 OH2 9898 10.290 5.668 10.060 0.4236 -0.2876 0.5766 66612TIP3 H1 9899 10.272 5.627 9.976 -1.3926 -0.8072 1.1728 66612TIP3 H2 9900 10.382 5.648 10.078 0.8603 -0.1010 -1.2928 66613TIP3 OH2 9901 9.221 6.117 14.492 0.6943 0.1661 0.3735 66613TIP3 H1 9902 9.242 6.073 14.574 0.6602 -0.2233 0.1740 66613TIP3 H2 9903 9.277 6.195 14.492 0.8817 0.0350 0.6467 66614TIP3 OH2 9904 4.696 6.884 12.997 -1.0561 -0.0059 -0.3019 66614TIP3 H1 9905 4.762 6.816 13.012 -2.0366 -0.8657 0.2242 66614TIP3 H2 9906 4.743 6.952 12.948 0.3186 -0.4077 0.3980 66615TIP3 OH2 9907 2.065 6.141 14.521 0.2126 0.3667 -0.0882 66615TIP3 H1 9908 2.028 6.176 14.440 -1.7035 -0.5740 0.3276 66615TIP3 H2 9909 2.055 6.213 14.585 1.5092 1.0209 -0.5748 66616TIP3 OH2 9910 8.452 9.257 12.852 -0.5348 -0.3538 -0.5210 66616TIP3 H1 9911 8.535 9.281 12.809 1.4915 -1.7036 2.3286 66616TIP3 H2 9912 8.389 9.320 12.817 1.4156 0.2113 -3.5084 66617TIP3 OH2 9913 5.538 4.088 13.856 0.7544 0.8837 -0.1019 66617TIP3 H1 9914 5.566 4.125 13.940 -0.4106 1.2288 0.1594 66617TIP3 H2 9915 5.471 4.149 13.825 -0.3076 -0.3198 -0.2700 66618TIP3 OH2 9916 10.437 6.137 8.811 0.2614 -0.0846 0.3630 66618TIP3 H1 9917 10.464 6.223 8.777 1.1154 0.3439 2.0486 66618TIP3 H2 9918 10.380 6.102 8.742 1.5720 0.9130 -1.3143 66619TIP3 OH2 9919 5.432 8.338 13.545 -0.5474 0.1189 0.0797 66619TIP3 H1 9920 5.362 8.404 13.550 -1.4519 -0.8087 0.0974 66619TIP3 H2 9921 5.492 8.371 13.480 0.0339 1.9008 1.4481 66620TIP3 OH2 9922 4.644 0.918 13.464 -0.0289 -0.0131 -0.3302 66620TIP3 H1 9923 4.567 0.971 13.444 0.3902 0.5910 -0.3469 66620TIP3 H2 9924 4.624 0.832 13.427 0.1451 0.6864 -2.1254 66621TIP3 OH2 9925 3.200 10.841 14.104 -0.4125 0.5160 -0.2637 66621TIP3 H1 9926 3.291 10.868 14.116 -0.7805 1.4542 0.5000 66621TIP3 H2 9927 3.206 10.756 14.060 0.7830 1.5826 -2.2766 66622TIP3 OH2 9928 1.605 10.636 13.049 -0.3241 -0.4166 0.5229 66622TIP3 H1 9929 1.682 10.691 13.038 -0.3092 -0.4823 0.2894 66622TIP3 H2 9930 1.543 10.691 13.098 0.0662 -0.5590 1.1836 66623TIP3 OH2 9931 5.366 1.562 12.408 0.4857 0.4857 0.4597 66623TIP3 H1 9932 5.353 1.508 12.486 1.8494 0.5645 0.7732 66623TIP3 H2 9933 5.399 1.502 12.342 -0.5601 0.4413 -0.0444 66624TIP3 OH2 9934 1.860 9.326 12.457 -0.3983 0.3268 0.0196 66624TIP3 H1 9935 1.882 9.240 12.420 0.1762 0.2756 0.4700 66624TIP3 H2 9936 1.814 9.371 12.387 3.0131 1.2913 -1.8311 66625TIP3 OH2 9937 2.418 9.807 11.380 -0.3647 0.4902 0.1278 66625TIP3 H1 9938 2.476 9.831 11.308 -0.8564 2.6576 0.3829 66625TIP3 H2 9939 2.465 9.834 11.459 -0.1162 -1.2552 0.6117 66626TIP3 OH2 9940 9.186 10.923 14.300 0.1738 0.2548 0.1284 66626TIP3 H1 9941 9.201 11.016 14.284 -0.2832 0.2201 -0.5141 66626TIP3 H2 9942 9.097 10.918 14.336 0.0833 0.0379 -0.1207 66627TIP3 OH2 9943 7.684 0.744 14.380 -0.3185 0.6197 -0.1094 66627TIP3 H1 9944 7.733 0.779 14.306 -1.7307 0.8064 -0.9816 66627TIP3 H2 9945 7.751 0.723 14.445 1.0901 -0.7276 -1.8922 66628TIP3 OH2 9946 9.444 3.801 7.812 0.7135 -0.0039 0.8175 66628TIP3 H1 9947 9.410 3.860 7.745 2.3773 1.8634 1.5280 66628TIP3 H2 9948 9.429 3.847 7.895 1.2260 -1.0155 1.4968 66629TIP3 OH2 9949 10.340 3.240 12.042 0.6650 0.7720 -0.5209 66629TIP3 H1 9950 10.330 3.302 12.115 0.3627 1.5612 -1.2111 66629TIP3 H2 9951 10.270 3.177 12.055 0.2379 1.2490 -0.4506 66630TIP3 OH2 9952 1.377 8.122 12.413 0.4258 0.1151 -0.2915 66630TIP3 H1 9953 1.408 8.193 12.469 0.8562 0.4740 -0.9704 66630TIP3 H2 9954 1.287 8.106 12.442 -1.0655 3.4439 -2.4958 66631TIP3 OH2 9955 2.331 7.757 13.215 -0.3983 -0.9525 0.2431 66631TIP3 H1 9956 2.315 7.744 13.309 1.1895 -2.4394 0.3479 66631TIP3 H2 9957 2.401 7.823 13.212 -0.6480 -0.6896 0.0699 66632TIP3 OH2 9958 5.107 4.661 9.825 0.1987 0.6766 0.3417 66632TIP3 H1 9959 5.014 4.684 9.819 -0.0656 -0.2136 0.7268 66632TIP3 H2 9960 5.145 4.728 9.881 -0.4397 0.4786 1.0298 66633TIP3 OH2 9961 7.802 10.011 12.300 0.1202 0.6045 -0.0591 66633TIP3 H1 9962 7.748 9.963 12.362 -1.6656 -0.7872 -2.4731 66633TIP3 H2 9963 7.888 9.972 12.307 0.1543 0.9561 1.9469 66634TIP3 OH2 9964 0.931 6.145 7.835 0.2758 -0.0472 0.7544 66634TIP3 H1 9965 0.854 6.145 7.778 -1.4253 -0.3920 2.9109 66634TIP3 H2 9966 0.969 6.232 7.824 -0.4398 0.1552 -0.3217 66635TIP3 OH2 9967 2.011 10.559 11.083 0.6349 -0.2936 0.3446 66635TIP3 H1 9968 2.102 10.589 11.080 0.3254 0.5950 -0.3392 66635TIP3 H2 9969 2.003 10.499 11.008 0.3361 0.5837 -0.3398 66636TIP3 OH2 9970 7.163 3.710 13.200 -0.8086 0.3747 0.3141 66636TIP3 H1 9971 7.206 3.641 13.251 -1.3819 0.3939 0.8314 66636TIP3 H2 9972 7.222 3.785 13.208 0.0399 -0.1569 -0.6057 66637TIP3 OH2 9973 8.104 0.613 8.958 -0.1274 -0.6635 -0.2750 66637TIP3 H1 9974 8.193 0.597 8.990 -0.7549 -0.2331 1.8246 66637TIP3 H2 9975 8.116 0.670 8.883 1.3552 -0.1140 0.3381 66638TIP3 OH2 9976 1.588 6.178 14.059 -0.2233 -0.4826 0.5741 66638TIP3 H1 9977 1.512 6.179 14.118 0.7010 -0.6503 1.8189 66638TIP3 H2 9978 1.625 6.090 14.071 0.5685 -0.1584 0.5315 66639TIP3 OH2 9979 1.264 5.945 11.815 0.2501 -0.2057 -0.2619 66639TIP3 H1 9980 1.202 5.961 11.745 -0.1907 -2.2056 -0.3568 66639TIP3 H2 9981 1.222 5.882 11.872 1.8434 -0.9786 0.1280 66640TIP3 OH2 9982 11.268 0.527 11.028 -0.4643 -0.2745 -0.4857 66640TIP3 H1 9983 11.178 0.529 10.995 -0.7558 -0.4286 0.2804 66640TIP3 H2 9984 11.280 0.437 11.058 -0.1834 -0.1501 -0.2287 66641TIP3 OH2 9985 5.993 6.190 9.748 0.2011 -0.1728 0.0377 66641TIP3 H1 9986 5.934 6.117 9.729 -0.9074 0.4368 0.9827 66641TIP3 H2 9987 6.031 6.169 9.834 0.3843 0.0465 0.0110 66642TIP3 OH2 9988 6.999 2.025 9.532 0.3205 0.4884 -1.2981 66642TIP3 H1 9989 6.927 2.088 9.544 1.1157 1.6539 -2.4035 66642TIP3 H2 9990 7.075 2.079 9.513 1.3900 -0.7638 -0.6770 66643TIP3 OH2 9991 4.121 6.489 10.029 0.7037 -0.1116 -0.0855 66643TIP3 H1 9992 4.210 6.472 9.999 1.4256 1.1075 1.2215 66643TIP3 H2 9993 4.128 6.487 10.125 -0.6567 0.1119 0.0310 66644TIP3 OH2 9994 7.035 2.904 11.802 0.0209 0.1199 0.3484 66644TIP3 H1 9995 7.065 2.954 11.726 1.9103 -1.7618 -0.2445 66644TIP3 H2 9996 6.987 2.968 11.855 0.1355 1.9095 -1.5544 66645TIP3 OH2 9997 7.223 0.679 12.729 0.2469 0.1551 -0.2423 66645TIP3 H1 9998 7.175 0.711 12.805 1.0041 2.9694 -0.8466 66645TIP3 H2 9999 7.160 0.623 12.683 -0.3587 -1.2705 2.1323 66646TIP3 OH210000 7.721 11.034 7.400 0.3760 0.3433 0.3617 66646TIP3 H110001 7.778 10.973 7.354 1.0799 0.1498 1.4591 66646TIP3 H210002 7.650 10.979 7.434 0.4044 0.3175 0.3785 66647TIP3 OH210003 6.876 4.132 8.369 -0.2638 -0.3240 0.1956 66647TIP3 H110004 6.962 4.113 8.331 -0.2131 0.4283 -0.0825 66647TIP3 H210005 6.832 4.047 8.371 -0.3274 -0.3926 -1.7221 66648TIP3 OH210006 3.984 1.893 12.360 -0.2126 -0.0219 -0.3746 66648TIP3 H110007 4.018 1.980 12.382 -1.1951 -0.1605 1.9982 66648TIP3 H210008 3.918 1.910 12.293 1.4999 0.7047 -1.9492 66649TIP3 OH210009 6.953 3.950 13.799 0.0825 -0.2404 0.0253 66649TIP3 H110010 6.926 3.964 13.890 0.9911 2.6347 -0.0427 66649TIP3 H210011 6.870 3.945 13.751 -0.3983 0.1327 0.7808 66650TIP3 OH210012 11.375 11.211 12.926 -0.2429 0.4127 0.0244 66650TIP3 H110013 11.283 11.208 12.897 0.1529 -0.1908 -1.2657 66650TIP3 H210014 11.411 11.288 12.883 0.5004 -0.8047 -1.6459 66651TIP3 OH210015 0.781 4.715 12.985 0.2204 -0.3562 -0.1930 66651TIP3 H110016 0.830 4.768 13.047 0.9456 -0.2848 -0.8204 66651TIP3 H210017 0.819 4.628 12.992 -0.6214 -0.6872 0.4545 66652TIP3 OH210018 6.828 3.097 13.487 0.6035 -0.6346 0.4755 66652TIP3 H110019 6.820 3.180 13.440 -1.4731 -1.2841 -0.4392 66652TIP3 H210020 6.739 3.065 13.494 1.4111 -3.2504 -0.0518 66653TIP3 OH210021 6.473 1.494 13.481 0.6175 -0.1535 0.2127 66653TIP3 H110022 6.390 1.530 13.449 -0.2700 -1.2558 1.1970 66653TIP3 H210023 6.529 1.570 13.495 -1.2737 0.9126 2.4429 66654TIP3 OH210024 7.257 1.030 12.984 0.0582 -0.0268 0.2383 66654TIP3 H110025 7.219 0.943 12.996 2.4640 -0.8628 2.7192 66654TIP3 H210026 7.191 1.090 13.019 -1.3229 -0.8449 -0.8305 66655TIP3 OH210027 8.605 8.181 10.268 0.0579 -0.1105 0.5584 66655TIP3 H110028 8.537 8.245 10.253 -0.7649 -1.2205 -0.6486 66655TIP3 H210029 8.677 8.231 10.306 0.0045 1.7931 -1.6464 66656TIP3 OH210030 4.302 6.727 9.109 0.2239 -0.7578 0.1698 66656TIP3 H110031 4.342 6.644 9.134 3.3050 -0.0204 -1.7174 66656TIP3 H210032 4.330 6.788 9.178 0.2662 -0.7399 0.1369 66657TIP3 OH210033 6.777 0.725 13.251 -0.3764 0.5479 -0.2488 66657TIP3 H110034 6.693 0.737 13.295 -0.4788 0.2252 -0.3556 66657TIP3 H210035 6.840 0.769 13.309 -0.3213 -0.9335 0.8736 66658TIP3 OH210036 6.765 2.142 9.626 -0.0244 0.7438 -0.0095 66658TIP3 H110037 6.729 2.199 9.558 -0.5527 0.6142 0.1568 66658TIP3 H210038 6.688 2.109 9.673 0.2868 0.0270 0.0078 66659TIP3 OH210039 1.506 2.860 13.580 -0.3062 -0.3495 -0.1141 66659TIP3 H110040 1.521 2.941 13.629 0.0896 -0.7492 0.4376 66659TIP3 H210041 1.577 2.857 13.516 1.9856 -2.0857 2.2884 66660TIP3 OH210042 11.413 1.802 8.539 0.0046 0.0309 -0.4757 66660TIP3 H110043 11.343 1.757 8.492 -0.2031 -0.6555 0.4657 66660TIP3 H210044 11.417 1.889 8.499 -1.0095 -0.1090 -0.9045 66661TIP3 OH210045 7.906 4.573 14.835 0.3609 -0.6980 -0.8937 66661TIP3 H110046 7.812 4.589 14.836 0.5432 0.5166 0.5217 66661TIP3 H210047 7.915 4.481 14.860 -0.4326 -0.5645 -0.0379 66662TIP3 OH210048 11.218 6.713 10.102 0.2984 0.3891 0.1178 66662TIP3 H110049 11.187 6.712 10.011 1.3787 1.6996 -0.2969 66662TIP3 H210050 11.147 6.754 10.151 0.3200 1.0596 -0.3924 66663TIP3 OH210051 0.609 2.865 11.556 -0.1835 0.5194 -0.5163 66663TIP3 H110052 0.519 2.847 11.530 -0.0669 0.7590 -1.0861 66663TIP3 H210053 0.605 2.950 11.600 -0.4563 -0.0919 0.6971 66664TIP3 OH210054 5.585 5.225 12.028 -0.5419 -0.4595 -0.3363 66664TIP3 H110055 5.546 5.243 12.114 -2.0542 -0.7136 -0.9253 66664TIP3 H210056 5.665 5.177 12.047 -1.2093 -1.1187 0.9191 66665TIP3 OH210057 6.060 0.364 11.193 -0.3763 0.4775 -0.0582 66665TIP3 H110058 6.049 0.366 11.098 0.5547 0.6566 -0.1679 66665TIP3 H210059 6.009 0.439 11.225 -0.0204 0.9029 -0.4857 66666TIP3 OH210060 5.504 6.501 10.498 0.3504 0.2443 -0.3518 66666TIP3 H110061 5.424 6.552 10.487 0.8164 1.0952 0.1449 66666TIP3 H210062 5.572 6.553 10.456 0.9700 0.4139 0.8293 66667TIP3 OH210063 8.063 8.424 8.300 -0.3269 -0.1631 -0.0433 66667TIP3 H110064 7.971 8.437 8.280 0.1885 2.1176 -1.1698 66667TIP3 H210065 8.089 8.503 8.347 1.2847 -0.3064 -0.6369 66668TIP3 OH210066 6.497 0.526 13.339 0.1128 0.2359 0.3711 66668TIP3 H110067 6.524 0.611 13.373 1.8038 -0.1501 0.0792 66668TIP3 H210068 6.513 0.532 13.245 0.4304 -0.4543 0.3723 66669TIP3 OH210069 0.577 8.350 10.709 0.2348 -0.0414 -0.1223 66669TIP3 H110070 0.577 8.435 10.665 -1.0712 -0.2822 -0.6551 66669TIP3 H210071 0.521 8.295 10.653 -2.1391 -0.1506 2.1676 66670TIP3 OH210072 3.180 3.641 14.205 -0.1360 -0.4372 -0.0430 66670TIP3 H110073 3.264 3.595 14.217 -0.9945 -2.1766 -0.3190 66670TIP3 H210074 3.144 3.647 14.293 0.8765 1.6187 0.2857 66671TIP3 OH210075 3.024 11.232 14.023 -0.2013 0.2614 -0.1574 66671TIP3 H110076 2.983 11.146 14.019 1.5564 -0.5918 -0.7400 66671TIP3 H210077 2.989 11.279 13.947 0.9918 -0.9787 -1.5210 66672TIP3 OH210078 5.124 10.345 14.984 1.0208 -0.1407 0.2832 66672TIP3 H110079 5.164 10.431 14.969 1.5026 -0.5405 -0.8298 66672TIP3 H210080 5.039 10.350 14.941 0.1249 0.4585 2.0184 66673TIP3 OH210081 1.845 1.053 14.344 -0.0680 -0.1369 -0.4138 66673TIP3 H110082 1.896 1.130 14.319 0.7489 0.0452 1.5681 66673TIP3 H210083 1.910 0.993 14.382 -1.1273 -0.4266 1.0146 66674TIP3 OH210084 1.024 0.749 13.800 0.4879 0.2364 0.7277 66674TIP3 H110085 0.962 0.784 13.865 0.2874 0.7587 0.2612 66674TIP3 H210086 1.096 0.811 13.801 0.3711 0.3794 0.2707 66675TIP3 OH210087 3.288 3.294 8.696 0.4909 0.2556 -0.0506 66675TIP3 H110088 3.297 3.256 8.784 0.3542 -1.8863 -0.9082 66675TIP3 H210089 3.243 3.377 8.711 -0.3079 -0.4512 1.8301 66676TIP3 OH210090 2.199 9.476 14.198 0.0047 -0.3361 -0.0058 66676TIP3 H110091 2.222 9.568 14.186 -0.8118 0.1140 1.6367 66676TIP3 H210092 2.169 9.447 14.112 0.6243 0.8165 -0.6290 66677TIP3 OH210093 0.897 2.611 11.668 -0.3578 0.3618 -0.1053 66677TIP3 H110094 0.990 2.634 11.677 0.0055 -0.8879 -0.4470 66677TIP3 H210095 0.892 2.521 11.698 -0.8812 -0.6268 -2.8678 66678TIP3 OH210096 7.831 7.543 11.549 -0.3654 -1.0365 0.0769 66678TIP3 H110097 7.791 7.500 11.624 1.7372 -0.3600 1.6808 66678TIP3 H210098 7.925 7.528 11.559 -0.0168 -1.2439 -2.6598 66679TIP3 OH210099 4.457 2.606 13.606 0.2481 -0.3971 -0.5277 66679TIP3 H110100 4.380 2.595 13.662 0.7468 -0.9504 0.0634 66679TIP3 H210101 4.423 2.601 13.517 -0.9213 2.6351 -0.3894 66680TIP3 OH210102 1.540 3.658 13.390 -0.2474 0.1022 0.0721 66680TIP3 H110103 1.588 3.741 13.396 0.5133 -0.3902 1.1799 66680TIP3 H210104 1.457 3.682 13.348 -0.5530 1.6749 1.4282 66681TIP3 OH210105 6.166 7.289 10.495 -0.4573 -0.1088 -0.0128 66681TIP3 H110106 6.153 7.372 10.541 0.8078 -0.3933 0.9036 66681TIP3 H210107 6.191 7.227 10.564 -1.1789 -1.2124 -0.7122 66682TIP3 OH210108 6.514 3.485 9.657 0.3935 0.0640 0.3527 66682TIP3 H110109 6.478 3.551 9.718 2.4105 1.2123 0.4015 66682TIP3 H210110 6.468 3.501 9.575 -2.5860 -1.6862 1.4914 66683TIP3 OH210111 11.227 6.265 8.871 0.0909 -0.1270 0.3265 66683TIP3 H110112 11.164 6.198 8.897 -0.0482 0.0284 0.3832 66683TIP3 H210113 11.312 6.228 8.896 -0.0968 0.3962 1.8243 66684TIP3 OH210114 5.419 1.508 8.126 0.0810 0.3672 -0.2983 66684TIP3 H110115 5.464 1.451 8.063 -0.2468 0.6914 -0.8416 66684TIP3 H210116 5.387 1.449 8.194 1.9609 0.2200 0.5044 66685TIP3 OH210117 7.113 11.288 9.582 0.3869 0.2927 0.2976 66685TIP3 H110118 7.084 11.319 9.667 2.4154 2.9715 0.1506 66685TIP3 H210119 7.081 11.354 9.520 0.2361 -0.8070 -0.8446 66686TIP3 OH210120 0.494 5.509 11.486 0.4107 0.3937 -0.8719 66686TIP3 H110121 0.453 5.540 11.567 1.1333 0.3759 -0.4947 66686TIP3 H210122 0.422 5.508 11.422 -0.7602 -1.9766 0.3500 66687TIP3 OH210123 0.009 2.155 12.272 -0.3399 0.2891 -0.5832 66687TIP3 H110124 -0.030 2.214 12.207 -0.8833 -1.5467 -2.0134 66687TIP3 H210125 0.087 2.121 12.229 -0.2595 -0.3466 0.0609 66688TIP3 OH210126 10.074 2.096 14.091 0.7093 -0.1290 0.0775 66688TIP3 H110127 10.006 2.148 14.049 1.3100 -0.7249 -1.7232 66688TIP3 H210128 10.152 2.151 14.088 0.5177 0.2806 1.5251 66689TIP3 OH210129 11.436 7.101 10.839 -0.1634 -0.1229 0.2263 66689TIP3 H110130 11.348 7.085 10.873 -0.4431 2.0748 0.6997 66689TIP3 H210131 11.490 7.113 10.917 0.4021 -0.6373 -0.0758 66690TIP3 OH210132 8.986 5.331 9.488 0.5327 -0.5958 -0.2255 66690TIP3 H110133 8.915 5.288 9.536 1.2574 0.8178 2.3297 66690TIP3 H210134 8.942 5.387 9.425 -0.6253 -0.3232 0.7943 66691TIP3 OH210135 1.508 3.014 14.045 0.6154 0.5669 -0.6218 66691TIP3 H110136 1.601 3.013 14.066 0.7239 -0.0822 -1.1011 66691TIP3 H210137 1.469 3.073 14.110 1.2415 0.2529 0.0499 66692TIP3 OH210138 0.896 2.651 12.632 -0.1177 0.3086 0.4633 66692TIP3 H110139 0.812 2.696 12.645 0.0573 0.4587 1.1174 66692TIP3 H210140 0.948 2.675 12.709 0.6789 0.5622 -0.1458 66693TIP3 OH210141 11.153 2.564 8.322 0.8764 -0.3131 -0.4367 66693TIP3 H110142 11.092 2.491 8.317 1.4823 -0.8306 -0.4023 66693TIP3 H210143 11.238 2.523 8.340 1.2566 0.3807 -0.6223 66694TIP3 OH210144 5.596 2.729 14.755 -0.5734 0.2284 -0.0010 66694TIP3 H110145 5.574 2.643 14.720 -1.0601 0.6636 -0.7977 66694TIP3 H210146 5.620 2.781 14.678 2.2470 0.1050 0.6791 66695TIP3 OH210147 6.545 4.494 11.682 0.0945 0.0511 0.4031 66695TIP3 H110148 6.453 4.471 11.692 -0.1362 0.5750 -0.4203 66695TIP3 H210149 6.593 4.421 11.722 -0.6412 -1.1305 -0.7829 66696TIP3 OH210150 2.709 1.946 13.267 -0.1892 -0.0697 0.4236 66696TIP3 H110151 2.777 1.886 13.298 -1.4833 -0.7771 2.0817 66696TIP3 H210152 2.754 2.007 13.209 1.6571 -1.0837 0.7338 66697TIP3 OH210153 3.835 8.745 12.777 -0.2601 0.3158 -0.7742 66697TIP3 H110154 3.902 8.732 12.710 1.3512 0.0621 0.8025 66697TIP3 H210155 3.763 8.689 12.750 0.5016 -0.0859 -2.0807 66698TIP3 OH210156 4.148 10.943 9.147 -0.1225 -0.1064 0.0912 66698TIP3 H110157 4.092 10.994 9.205 0.7310 1.2796 -0.2413 66698TIP3 H210158 4.204 10.892 9.206 0.3778 0.8839 0.5005 66699TIP3 OH210159 4.208 1.753 13.837 -0.2600 -0.0317 0.2003 66699TIP3 H110160 4.128 1.758 13.889 0.4386 1.6217 1.2160 66699TIP3 H210161 4.240 1.664 13.849 -0.0538 0.3214 2.7729 66700TIP3 OH210162 1.279 1.877 12.241 0.1139 -0.1796 0.0020 66700TIP3 H110163 1.255 1.969 12.241 -0.0584 -0.2212 -0.5934 66700TIP3 H210164 1.257 1.846 12.154 1.8893 -0.3461 -0.4327 66701TIP3 OH210165 2.876 8.214 9.235 0.0262 0.2510 0.2344 66701TIP3 H110166 2.830 8.149 9.288 -0.9043 -0.4597 -1.3639 66701TIP3 H210167 2.938 8.163 9.183 1.7660 1.0656 1.4232 66702TIP3 OH210168 2.385 0.561 13.865 -0.4057 -0.1785 0.0124 66702TIP3 H110169 2.471 0.580 13.829 -2.1114 0.9267 -4.0030 66702TIP3 H210170 2.370 0.631 13.929 1.1790 0.3085 -0.1006 66703TIP3 OH210171 1.284 7.327 12.789 -0.4284 -0.1979 1.0162 66703TIP3 H110172 1.319 7.239 12.799 -0.5823 -0.5204 -0.8831 66703TIP3 H210173 1.336 7.381 12.849 0.4760 -1.3715 1.3082 66704TIP3 OH210174 0.049 10.736 9.273 -0.2715 0.8943 -0.3153 66704TIP3 H110175 -0.032 10.699 9.239 -0.1064 1.2664 -1.1524 66704TIP3 H210176 0.111 10.731 9.200 0.9087 -0.7059 0.7245 66705TIP3 OH210177 4.124 0.658 10.129 -0.4728 0.2820 -0.6248 66705TIP3 H110178 4.109 0.752 10.143 -0.4172 0.4524 -1.6363 66705TIP3 H210179 4.066 0.615 10.191 -0.3013 0.9901 0.0422 66706TIP3 OH210180 6.301 6.090 15.200 -0.0835 0.5650 -0.8909 66706TIP3 H110181 6.350 6.008 15.194 -1.3333 -0.3343 0.6496 66706TIP3 H210182 6.210 6.063 15.207 -0.3163 1.7593 4.1294 66707TIP3 OH210183 9.488 10.586 13.696 -0.6405 0.3397 -1.0024 66707TIP3 H110184 9.549 10.571 13.769 -0.7137 0.9742 -0.7979 66707TIP3 H210185 9.534 10.647 13.639 -0.9436 0.5590 -1.0167 66708TIP3 OH210186 5.131 3.845 14.494 0.7578 0.4539 -0.3861 66708TIP3 H110187 5.142 3.807 14.581 2.5473 0.5548 -0.5309 66708TIP3 H210188 5.211 3.821 14.446 -1.6318 -2.6543 -3.2541 66709TIP3 OH210189 6.436 10.422 7.219 0.0610 -0.3949 -0.3654 66709TIP3 H110190 6.368 10.419 7.151 -1.1897 -1.2094 0.8821 66709TIP3 H210191 6.486 10.342 7.205 -0.9412 -1.1777 0.3870 66710TIP3 OH210192 6.983 4.660 9.048 0.4020 0.1734 0.2887 66710TIP3 H110193 6.901 4.633 9.088 0.7329 0.0355 0.8951 66710TIP3 H210194 6.991 4.605 8.970 -0.2861 0.4948 -0.0188 66711TIP3 OH210195 6.295 4.093 13.994 0.3661 -0.0320 -0.3562 66711TIP3 H110196 6.234 4.047 14.051 0.7496 -2.6921 -1.9502 66711TIP3 H210197 6.304 4.180 14.034 -1.5366 -0.8058 1.9848 66712TIP3 OH210198 1.966 2.884 12.077 0.0534 -0.2067 0.0675 66712TIP3 H110199 2.046 2.928 12.048 -1.6667 2.4087 -1.1388 66712TIP3 H210200 1.928 2.849 11.996 -2.2108 2.6667 -0.3064 66713TIP3 OH210201 7.640 0.566 12.367 0.0709 0.0269 -0.2045 66713TIP3 H110202 7.658 0.504 12.438 -0.4578 1.3492 1.1377 66713TIP3 H210203 7.545 0.579 12.371 0.1337 0.6662 -0.7052 66714TIP3 OH210204 6.128 8.470 10.538 -0.5624 -0.0463 -0.1876 66714TIP3 H110205 6.058 8.445 10.478 -0.1273 -0.7420 -0.4283 66714TIP3 H210206 6.084 8.514 10.611 -1.1538 0.2662 -0.7304 66715TIP3 OH210207 4.636 2.967 15.846 0.0009 0.2395 -0.3705 66715TIP3 H110208 4.688 2.894 15.814 1.2970 1.4614 -1.1744 66715TIP3 H210209 4.700 3.033 15.872 -1.1268 1.4411 -0.4959 66716TIP3 OH210210 8.324 5.933 9.583 -0.1490 -0.5145 -0.4747 66716TIP3 H110211 8.266 5.869 9.625 -1.0359 0.6013 0.0811 66716TIP3 H210212 8.383 5.961 9.653 -0.8523 0.4755 -0.2556 66717TIP3 OH210213 1.815 3.097 13.950 0.3255 -0.4446 -0.0771 66717TIP3 H110214 1.762 3.150 14.010 -3.1346 -1.6855 -1.7299 66717TIP3 H210215 1.872 3.160 13.906 -1.4389 1.4591 0.2148 66718TIP3 OH210216 7.817 9.723 11.817 -0.1746 -0.0733 0.5117 66718TIP3 H110217 7.769 9.781 11.876 1.3180 1.7448 0.0392 66718TIP3 H210218 7.763 9.721 11.738 0.1893 1.5470 0.1685 66719TIP3 OH210219 7.444 0.517 12.650 -0.2372 -0.1492 -0.1508 66719TIP3 H110220 7.409 0.587 12.705 -0.5237 -0.7571 0.4748 66719TIP3 H210221 7.409 0.535 12.563 -0.6474 0.2518 0.0905 66720TIP3 OH210222 9.832 7.304 13.323 -0.9283 0.6172 0.2689 66720TIP3 H110223 9.864 7.297 13.234 -0.6179 -3.0072 0.5026 66720TIP3 H210224 9.785 7.222 13.338 -3.2656 2.2041 2.6295 66721TIP3 OH210225 3.997 8.671 13.974 -0.9264 -0.1517 -0.3512 66721TIP3 H110226 3.961 8.632 13.894 -1.0016 0.6320 -0.7112 66721TIP3 H210227 4.062 8.608 14.004 0.4048 0.3249 -2.0259 66722TIP3 OH210228 0.891 8.264 11.471 -0.2186 0.9408 -0.5669 66722TIP3 H110229 0.901 8.317 11.550 -1.0238 0.1774 0.0656 66722TIP3 H210230 0.965 8.290 11.415 0.2745 1.6012 0.3642 66723TIP3 OH210231 3.776 1.782 11.911 0.1042 -0.0692 0.2851 66723TIP3 H110232 3.716 1.740 11.850 0.1849 0.7348 -0.3652 66723TIP3 H210233 3.860 1.736 11.898 0.0244 -0.1541 0.0713 66724TIP3 OH210234 4.055 6.731 12.880 0.2565 -0.4379 -0.0774 66724TIP3 H110235 4.061 6.816 12.923 0.9265 0.2450 -1.4621 66724TIP3 H210236 3.981 6.688 12.924 -1.2345 1.5379 -0.4640 66725TIP3 OH210237 10.479 10.313 12.331 0.3601 0.4563 0.0252 66725TIP3 H110238 10.434 10.255 12.392 -0.8304 -0.2150 -1.4312 66725TIP3 H210239 10.511 10.256 12.261 2.4527 1.0930 0.3808 66726TIP3 OH210240 6.002 4.131 11.397 -0.4960 0.0128 -0.4202 66726TIP3 H110241 6.047 4.070 11.455 -0.8589 1.6699 1.7280 66726TIP3 H210242 5.944 4.076 11.344 0.5225 -1.6574 0.1165 66727TIP3 OH210243 0.555 9.403 9.320 -0.4352 -0.4301 -0.1066 66727TIP3 H110244 0.460 9.389 9.319 -0.7281 1.0327 -3.7072 66727TIP3 H210245 0.590 9.331 9.268 0.0569 0.8040 -1.5319 66728TIP3 OH210246 0.312 2.519 7.967 0.0440 -0.2803 -0.2404 66728TIP3 H110247 0.356 2.440 7.937 0.0704 1.0112 -4.0754 66728TIP3 H210248 0.219 2.503 7.951 -0.4332 -0.8134 2.4816 66729TIP3 OH210249 7.130 2.658 9.704 -0.1841 -0.0029 -0.2102 66729TIP3 H110250 7.191 2.708 9.758 -0.1980 0.9469 -1.0432 66729TIP3 H210251 7.186 2.609 9.644 -0.1520 -1.3204 0.8285 66730TIP3 OH210252 11.030 10.203 14.237 0.2071 -0.1436 -0.0433 66730TIP3 H110253 11.098 10.266 14.213 -0.0127 0.1462 0.0823 66730TIP3 H210254 11.065 10.155 14.312 1.0980 -1.3823 -1.2074 66731TIP3 OH210255 0.829 8.533 13.747 0.2157 -0.5825 -0.2766 66731TIP3 H110256 0.802 8.457 13.799 -1.0250 0.4798 0.7254 66731TIP3 H210257 0.867 8.496 13.668 -2.3210 -2.2944 -0.8248 66732TIP3 OH210258 2.418 8.422 12.869 -0.0979 0.3491 0.6922 66732TIP3 H110259 2.349 8.368 12.830 2.0018 -1.6890 -0.4110 66732TIP3 H210260 2.414 8.402 12.963 -1.6249 1.0750 0.8160 66733TIP3 OH210261 9.071 0.475 14.837 0.1379 -0.0615 0.0604 66733TIP3 H110262 9.019 0.514 14.907 -1.3310 -0.6299 -0.6831 66733TIP3 H210263 9.030 0.390 14.820 2.0508 -1.0972 0.2686 66734TIP3 OH210264 0.171 5.987 10.447 -0.9168 0.3208 0.0609 66734TIP3 H110265 0.202 6.058 10.391 0.3106 0.4128 0.8334 66734TIP3 H210266 0.199 6.012 10.535 -0.2631 -1.2404 0.3157 66735TIP3 OH210267 11.154 2.004 15.278 0.0767 0.2766 -0.1130 66735TIP3 H110268 11.186 2.082 15.322 -2.1115 1.6510 -0.7510 66735TIP3 H210269 11.228 1.973 15.226 1.4253 1.0501 1.2783 66736TIP3 OH210270 0.669 7.187 11.251 0.5218 -0.2287 -0.1582 66736TIP3 H110271 0.622 7.145 11.323 -0.5537 0.3274 -0.5057 66736TIP3 H210272 0.715 7.260 11.293 0.6795 -0.4803 0.1124 66737TIP3 OH210273 7.634 10.168 7.835 0.0271 0.3553 0.0479 66737TIP3 H110274 7.635 10.195 7.927 0.2799 0.4451 0.0197 66737TIP3 H210275 7.699 10.224 7.793 1.1129 -0.7902 0.1336 66738TIP3 OH210276 4.939 1.290 14.203 0.2132 -0.0967 -0.0572 66738TIP3 H110277 4.884 1.282 14.281 -0.3255 -0.2179 -0.4477 66738TIP3 H210278 4.995 1.212 14.206 1.5620 0.8584 1.2452 66739TIP3 OH210279 1.602 4.103 13.743 -0.3793 -0.1543 -0.2294 66739TIP3 H110280 1.641 4.103 13.655 0.5533 0.2619 0.1616 66739TIP3 H210281 1.574 4.013 13.757 1.1200 -0.6629 -0.2688 66740TIP3 OH210282 0.431 -0.005 9.925 0.0823 0.6518 -0.2993 66740TIP3 H110283 0.457 0.074 9.878 1.7949 0.9369 1.0157 66740TIP3 H210284 0.467 0.007 10.013 -0.3408 -1.2221 0.1725 66741TIP3 OH210285 4.100 2.675 12.546 -0.2534 0.3871 -0.5557 66741TIP3 H110286 4.011 2.707 12.554 -0.5828 -0.4368 -0.8224 66741TIP3 H210287 4.091 2.580 12.536 0.5540 0.4448 -2.2440 66742TIP3 OH210288 7.283 5.153 14.042 -0.4075 -0.7746 -0.1123 66742TIP3 H110289 7.210 5.155 13.981 0.3710 -2.9589 -1.2304 66742TIP3 H210290 7.274 5.070 14.089 1.4688 -1.2476 -0.4824 66743TIP3 OH210291 7.147 2.566 13.221 0.1189 -0.2749 -0.2057 66743TIP3 H110292 7.168 2.497 13.159 -0.7775 -0.4150 -0.3701 66743TIP3 H210293 7.055 2.586 13.204 0.2806 0.7505 0.0421 66744TIP3 OH210294 0.371 0.359 14.139 -0.0107 -0.2943 0.3553 66744TIP3 H110295 0.342 0.269 14.151 1.6823 -0.7310 1.5658 66744TIP3 H210296 0.330 0.387 14.057 0.5412 -2.6320 -0.8023 66745TIP3 OH210297 5.600 1.975 12.079 0.2791 0.0093 0.3347 66745TIP3 H110298 5.505 1.982 12.094 0.6042 0.9165 2.2256 66745TIP3 H210299 5.624 1.893 12.122 0.3426 -0.3401 -0.3491 66746TIP3 OH210300 0.090 3.553 12.575 0.1740 0.8632 0.0165 66746TIP3 H110301 0.017 3.493 12.556 -0.6711 2.0870 -0.6914 66746TIP3 H210302 0.076 3.579 12.666 -0.4914 1.3694 -0.2230 66747TIP3 OH210303 10.513 2.091 9.650 0.1195 -0.2033 0.0555 66747TIP3 H110304 10.503 2.034 9.726 1.0047 -1.1649 -0.5229 66747TIP3 H210305 10.527 2.179 9.687 0.4111 -0.6361 0.9958 66748TIP3 OH210306 4.000 8.920 9.849 0.3190 0.4125 0.0415 66748TIP3 H110307 4.088 8.904 9.884 -0.5701 -1.6707 1.4686 66748TIP3 H210308 3.943 8.918 9.925 -1.2152 -0.2875 -1.0897 66749TIP3 OH210309 7.851 2.810 10.989 0.0470 0.2297 0.1767 66749TIP3 H110310 7.857 2.787 10.896 -0.5656 1.4363 -0.1835 66749TIP3 H210311 7.908 2.887 10.997 -0.7514 0.7884 0.5617 66750TIP3 OH210312 2.729 7.326 7.934 0.0110 -0.3242 0.3302 66750TIP3 H110313 2.635 7.340 7.947 0.0134 -0.5528 0.5945 66750TIP3 H210314 2.740 7.231 7.938 0.8502 -0.2087 4.4281 66751TIP3 OH210315 4.570 10.978 13.945 -0.2014 0.1113 0.0787 66751TIP3 H110316 4.563 11.046 13.877 -0.6624 -1.0633 -1.0932 66751TIP3 H210317 4.646 11.004 13.997 0.0003 1.1890 -0.7171 66752TIP3 OH210318 4.206 2.365 12.217 -0.4230 0.5581 0.1950 66752TIP3 H110319 4.274 2.390 12.279 0.1076 0.4094 -0.3243 66752TIP3 H210320 4.175 2.449 12.181 0.3201 0.5640 -0.4478 66753TIP3 OH210321 9.518 6.808 12.976 0.2371 0.5405 -0.2099 66753TIP3 H110322 9.554 6.731 13.020 -0.2993 0.4327 0.0463 66753TIP3 H210323 9.580 6.826 12.905 -0.5212 -1.1964 -1.3894 66754TIP3 OH210324 5.926 1.970 9.997 0.0391 0.1866 0.5010 66754TIP3 H110325 5.864 1.939 10.062 -1.3916 -0.3285 -1.0226 66754TIP3 H210326 6.000 1.909 10.002 -1.2406 -1.5005 -0.1449 66755TIP3 OH210327 3.140 0.324 13.964 0.0023 0.2748 0.3730 66755TIP3 H110328 3.172 0.285 14.045 -0.3872 0.4259 0.6064 66755TIP3 H210329 3.073 0.263 13.933 0.8847 -0.3209 -0.4030 66756TIP3 OH210330 4.831 3.395 13.795 -0.4972 0.4275 -0.2676 66756TIP3 H110331 4.904 3.338 13.821 -0.2192 1.5174 1.5657 66756TIP3 H210332 4.873 3.476 13.765 -0.9316 0.4426 -0.8653 66757TIP3 OH210333 4.312 6.793 15.575 -0.6652 0.4251 -0.3738 66757TIP3 H110334 4.259 6.775 15.653 -0.8236 1.0563 -0.3337 66757TIP3 H210335 4.359 6.873 15.595 1.5411 -0.9321 0.2223 66758TIP3 OH210336 10.273 3.508 14.351 0.0855 -0.9777 -0.0373 66758TIP3 H110337 10.195 3.458 14.327 -1.1291 0.9464 -0.2800 66758TIP3 H210338 10.277 3.503 14.446 -0.1631 -1.3076 -0.0424 66759TIP3 OH210339 5.007 5.391 12.648 -0.1203 -0.1186 -0.0869 66759TIP3 H110340 5.083 5.349 12.688 -0.1224 -0.8756 -0.8595 66759TIP3 H210341 4.939 5.324 12.649 -0.2438 -0.0226 -0.9653 66760TIP3 OH210342 3.279 11.198 10.839 0.2340 -0.1060 0.0231 66760TIP3 H110343 3.287 11.280 10.791 0.2879 -0.3151 -0.3275 66760TIP3 H210344 3.272 11.131 10.771 1.5987 -0.5387 0.2829 66761TIP3 OH210345 0.313 7.820 9.050 0.0281 -0.0221 0.5735 66761TIP3 H110346 0.290 7.865 8.969 -2.7984 0.4495 1.5433 66761TIP3 H210347 0.340 7.890 9.109 1.1445 -0.2703 0.3921 66762TIP3 OH210348 8.318 3.375 13.567 0.2096 -0.1868 -0.0307 66762TIP3 H110349 8.309 3.465 13.599 -1.8357 0.0495 -1.0990 66762TIP3 H210350 8.373 3.383 13.489 1.0646 -0.0652 0.5701 66763TIP3 OH210351 1.622 1.056 10.948 -0.4628 0.0111 0.5008 66763TIP3 H110352 1.646 1.045 10.856 0.1631 -0.1303 0.6818 66763TIP3 H210353 1.547 1.116 10.946 0.4517 1.1562 -0.0006 66764TIP3 OH210354 1.849 1.700 10.687 0.2300 0.4627 0.3767 66764TIP3 H110355 1.910 1.721 10.758 1.9082 -1.5456 -0.3617 66764TIP3 H210356 1.845 1.605 10.687 0.0614 0.4169 -2.0409 66765TIP3 OH210357 9.410 8.271 9.178 -0.3304 0.2052 -0.7522 66765TIP3 H110358 9.504 8.277 9.159 -0.1310 -0.3751 0.0284 66765TIP3 H210359 9.368 8.294 9.095 0.4805 1.2965 -0.8886 66766TIP3 OH210360 3.335 8.829 10.579 0.1074 -0.2225 0.3429 66766TIP3 H110361 3.403 8.783 10.628 -1.5962 -2.8233 0.4861 66766TIP3 H210362 3.277 8.759 10.548 -1.2779 1.6909 -1.6768 66767TIP3 OH210363 6.320 9.469 12.314 0.0842 0.2830 0.4526 66767TIP3 H110364 6.321 9.415 12.393 1.6564 -2.7170 -1.4374 66767TIP3 H210365 6.370 9.548 12.337 1.5115 -1.0386 2.1244 66768TIP3 OH210366 4.935 8.831 10.411 0.0480 0.5715 0.4651 66768TIP3 H110367 5.016 8.842 10.360 0.7615 1.5425 1.7693 66768TIP3 H210368 4.865 8.832 10.345 1.0317 0.4113 -0.6181 66769TIP3 OH210369 2.129 2.071 8.955 0.6502 -0.3107 -0.2328 66769TIP3 H110370 2.184 2.037 9.025 -0.2618 0.5505 0.9405 66769TIP3 H210371 2.185 2.132 8.907 0.4835 1.4417 1.6503 66770TIP3 OH210372 10.117 8.537 7.769 0.5136 -0.1300 0.3962 66770TIP3 H110373 10.171 8.607 7.807 -0.0680 1.1435 -0.9887 66770TIP3 H210374 10.175 8.494 7.706 0.7343 -0.6252 0.9251 66771TIP3 OH210375 7.595 11.133 13.825 -0.6512 0.2412 -0.5986 66771TIP3 H110376 7.606 11.175 13.740 -0.1947 -0.2565 -0.7898 66771TIP3 H210377 7.518 11.077 13.814 -0.8070 0.4483 -0.5720 66772TIP3 OH210378 4.578 3.580 9.460 0.1253 0.7871 0.1763 66772TIP3 H110379 4.560 3.595 9.367 3.2189 1.2813 -0.4556 66772TIP3 H210380 4.602 3.666 9.494 -0.0685 0.4487 1.1984 66773TIP3 OH210381 1.213 10.327 12.620 -0.6373 0.2547 0.1021 66773TIP3 H110382 1.295 10.323 12.670 -0.1244 0.1706 -0.7388 66773TIP3 H210383 1.174 10.240 12.632 -0.6337 0.3072 0.5319 66774TIP3 OH210384 5.123 1.688 8.376 0.0923 0.3590 0.1311 66774TIP3 H110385 5.086 1.752 8.315 -2.2776 -0.4745 0.6147 66774TIP3 H210386 5.083 1.605 8.351 -0.1976 -0.1737 2.2071 66775TIP3 OH210387 5.948 6.276 12.995 0.4362 -0.0548 -0.2635 66775TIP3 H110388 5.941 6.287 12.901 0.1684 -1.4598 -0.4296 66775TIP3 H210389 6.030 6.227 13.008 0.1079 -0.5028 0.1639 66776TIP3 OH210390 7.598 11.137 10.828 -0.4012 0.4623 -0.0245 66776TIP3 H110391 7.606 11.200 10.757 0.8241 -0.9570 -1.2301 66776TIP3 H210392 7.669 11.074 10.812 -2.4068 -2.0456 0.2357 66777TIP3 OH210393 9.128 6.126 11.049 0.5782 0.5655 0.2056 66777TIP3 H110394 9.058 6.092 11.104 -0.6973 1.9443 -0.5222 66777TIP3 H210395 9.198 6.148 11.111 0.6518 -1.3604 0.8830 66778TIP3 OH210396 2.079 3.644 10.024 -0.3398 0.2728 -0.4057 66778TIP3 H110397 2.007 3.702 9.998 -1.0154 -0.7853 -0.9726 66778TIP3 H210398 2.050 3.557 9.998 1.0960 -0.2018 -0.4884 66779TIP3 OH210399 9.865 8.815 14.269 -0.0526 -0.1281 0.1250 66779TIP3 H110400 9.830 8.860 14.192 -0.7421 -0.3081 0.3310 66779TIP3 H210401 9.952 8.785 14.242 -1.5618 -3.2604 -1.7859 66780TIP3 OH210402 5.907 0.864 14.488 0.2096 -0.0817 0.0407 66780TIP3 H110403 5.937 0.945 14.528 -0.9022 -0.4474 1.6911 66780TIP3 H210404 5.976 0.842 14.425 1.2268 1.3649 0.5961 66781TIP3 OH210405 1.660 2.992 9.096 -0.3117 -0.7172 0.0087 66781TIP3 H110406 1.709 3.005 9.177 -0.2840 0.4265 -0.1766 66781TIP3 H210407 1.725 2.956 9.035 -0.4895 -2.2086 0.6544 66782TIP3 OH210408 2.809 1.521 10.069 0.4579 -0.3262 0.0221 66782TIP3 H110409 2.715 1.527 10.050 0.7717 2.8426 -1.1898 66782TIP3 H210410 2.842 1.455 10.007 -1.0668 -2.4872 1.3708 66783TIP3 OH210411 6.207 1.884 8.664 -0.5164 -0.3886 -0.0652 66783TIP3 H110412 6.252 1.863 8.746 -1.3903 0.1506 0.5717 66783TIP3 H210413 6.118 1.909 8.691 -0.6287 0.4194 -1.1095 66784TIP3 OH210414 9.776 3.052 14.561 0.7419 0.0513 0.4304 66784TIP3 H110415 9.722 3.098 14.625 0.0343 0.1718 -0.2335 66784TIP3 H210416 9.852 3.108 14.547 0.1512 0.7703 0.0338 66785TIP3 OH210417 9.955 5.352 13.502 -0.6182 -0.0831 0.1047 66785TIP3 H110418 9.883 5.289 13.501 -1.1786 0.5389 0.7656 66785TIP3 H210419 9.916 5.435 13.477 -0.2230 0.3565 0.9155 66786TIP3 OH210420 8.179 10.613 15.390 0.2443 0.0050 0.0586 66786TIP3 H110421 8.182 10.541 15.327 0.4923 -0.4766 0.6160 66786TIP3 H210422 8.227 10.581 15.466 -0.5708 0.3517 0.7391 66787TIP3 OH210423 8.101 3.169 15.583 -0.3852 0.1583 -0.1044 66787TIP3 H110424 8.085 3.081 15.617 -0.0024 -0.6637 -1.8957 66787TIP3 H210425 8.127 3.154 15.492 2.8584 1.8522 0.3743 66788TIP3 OH210426 6.876 1.674 14.104 0.0796 -0.3847 0.1756 66788TIP3 H110427 6.965 1.648 14.128 0.4524 -0.9690 -1.6933 66788TIP3 H210428 6.842 1.601 14.053 -0.2287 1.1748 -1.9936 66789TIP3 OH210429 10.024 10.359 12.485 0.5665 0.4673 -0.2743 66789TIP3 H110430 9.944 10.389 12.442 1.8855 0.5894 -2.8135 66789TIP3 H210431 10.074 10.439 12.502 1.3863 0.2175 -1.3942 66790TIP3 OH210432 2.874 2.468 11.188 0.2860 0.0038 -0.0863 66790TIP3 H110433 2.873 2.386 11.139 -1.8681 0.3796 -0.7663 66790TIP3 H210434 2.801 2.459 11.250 1.2254 0.6682 1.1560 66791TIP3 OH210435 5.897 5.364 11.037 0.2015 0.0629 -0.3724 66791TIP3 H110436 5.927 5.447 11.074 -1.5103 0.5865 -0.0378 66791TIP3 H210437 5.817 5.386 10.989 0.3808 -1.2085 -1.3394 66792TIP3 OH210438 11.160 10.165 10.506 0.3263 -0.5620 -0.2369 66792TIP3 H110439 11.211 10.225 10.452 0.2138 -0.1170 0.1424 66792TIP3 H210440 11.117 10.107 10.443 1.3893 -1.0212 -0.5509 66793TIP3 OH210441 3.509 2.957 10.464 0.1495 0.3724 -0.0273 66793TIP3 H110442 3.548 2.989 10.383 0.8793 1.2632 0.6511 66793TIP3 H210443 3.575 2.977 10.531 -0.7092 0.2308 0.8781 66794TIP3 OH210444 6.820 11.143 13.486 -1.2507 -0.2815 0.3499 66794TIP3 H110445 6.891 11.207 13.486 -0.6858 -0.8959 0.6804 66794TIP3 H210446 6.741 11.195 13.500 -1.0449 0.5722 -1.4053 66795TIP3 OH210447 9.180 7.050 13.151 0.0492 -0.3172 0.6351 66795TIP3 H110448 9.276 7.056 13.153 0.3002 -2.9980 1.8588 66795TIP3 H210449 9.151 7.133 13.115 3.0183 -0.8234 -3.7338 66796TIP3 OH210450 8.311 11.211 8.331 0.4398 1.2793 0.1993 66796TIP3 H110451 8.235 11.261 8.300 0.1191 1.3115 1.0072 66796TIP3 H210452 8.384 11.273 8.328 0.3067 1.4263 -0.0030 66797TIP3 OH210453 6.630 5.740 13.925 -0.9081 -0.0972 -0.3796 66797TIP3 H110454 6.598 5.712 14.010 -2.7478 -1.5545 -1.4755 66797TIP3 H210455 6.714 5.695 13.914 -1.3733 -1.0943 0.0474 66798TIP3 OH210456 2.693 6.116 11.257 -0.0454 -0.1526 0.4944 66798TIP3 H110457 2.731 6.126 11.169 0.7542 0.8433 0.9316 66798TIP3 H210458 2.754 6.162 11.315 -1.7286 1.2012 1.2805 66799TIP3 OH210459 6.158 2.267 12.146 0.0763 0.1148 -1.1411 66799TIP3 H110460 6.107 2.207 12.092 0.3796 -0.3651 -0.8983 66799TIP3 H210461 6.249 2.242 12.131 0.0980 -1.5188 1.2945 66800TIP3 OH210462 7.381 5.023 10.097 0.3895 -0.3617 -0.4021 66800TIP3 H110463 7.298 5.064 10.073 -1.6703 -3.4482 0.7647 66800TIP3 H210464 7.407 4.975 10.018 1.0287 0.5154 -0.7313 66801TIP3 OH210465 0.290 7.693 10.912 -0.6042 0.6842 0.6309 66801TIP3 H110466 0.336 7.610 10.929 -2.0770 -0.2123 0.4522 66801TIP3 H210467 0.345 7.760 10.953 1.1837 -0.2344 -0.1194 66802TIP3 OH210468 5.741 4.953 9.529 -0.8236 0.7862 0.0553 66802TIP3 H110469 5.765 5.033 9.482 2.4977 1.6177 2.7613 66802TIP3 H210470 5.709 4.983 9.613 -0.0347 -0.6810 0.9293 66803TIP3 OH210471 4.576 1.822 13.507 -0.2921 -0.1672 -0.7008 66803TIP3 H110472 4.572 1.785 13.595 2.5487 -1.1379 -0.8706 66803TIP3 H210473 4.547 1.913 13.519 0.5815 -0.0895 1.3731 66804TIP3 OH210474 3.632 8.767 13.166 0.0905 0.1758 0.5737 66804TIP3 H110475 3.592 8.777 13.080 -0.0982 0.7699 0.7228 66804TIP3 H210476 3.623 8.674 13.186 0.1787 0.0273 -0.0658 66805TIP3 OH210477 7.026 6.888 10.149 0.1274 0.1464 0.0264 66805TIP3 H110478 7.079 6.947 10.203 0.1252 -0.6357 0.9042 66805TIP3 H210479 6.937 6.898 10.183 0.1604 -0.5026 0.3080 66806TIP3 OH210480 4.672 5.816 13.510 -0.3065 -0.0688 -0.0566 66806TIP3 H110481 4.730 5.763 13.455 -1.5528 0.5056 -2.0350 66806TIP3 H210482 4.618 5.752 13.556 1.3536 -0.5882 1.2694 66807TIP3 OH210483 10.555 7.361 9.998 -0.4232 -0.5090 -0.0921 66807TIP3 H110484 10.484 7.308 9.962 -1.2156 0.4482 0.0260 66807TIP3 H210485 10.523 7.389 10.083 -0.4767 1.0050 -0.5707 66808TIP3 OH210486 4.485 3.287 13.002 0.3505 0.0366 -0.2074 66808TIP3 H110487 4.565 3.235 13.012 -0.9130 -2.4195 -1.9596 66808TIP3 H210488 4.507 3.353 12.936 0.3215 -2.2122 -2.6080 66809TIP3 OH210489 9.062 2.660 15.088 0.1023 0.3252 -0.2025 66809TIP3 H110490 9.083 2.717 15.014 1.7064 -0.7482 -0.6136 66809TIP3 H210491 9.092 2.709 15.164 1.0073 0.2599 -0.5069 66810TIP3 OH210492 0.915 2.096 13.737 -0.4989 -0.1753 -1.0255 66810TIP3 H110493 0.955 2.154 13.803 -0.2305 -1.1436 -0.3190 66810TIP3 H210494 0.835 2.142 13.710 -1.2038 -0.2414 0.7939 66811TIP3 OH210495 10.917 1.586 8.471 0.0234 -0.4124 -0.0001 66811TIP3 H110496 11.010 1.565 8.458 0.8886 2.5528 0.6950 66811TIP3 H210497 10.893 1.540 8.551 1.3453 -0.0884 0.6197 66812TIP3 OH210498 0.261 2.657 15.218 0.3148 0.4430 0.3391 66812TIP3 H110499 0.356 2.669 15.213 0.3284 -0.1148 -1.7534 66812TIP3 H210500 0.249 2.588 15.284 1.6635 -1.8070 -1.6250 66813TIP3 OH210501 9.997 4.605 9.575 -0.2190 -1.1315 0.0853 66813TIP3 H110502 10.020 4.513 9.575 1.2041 -0.8937 3.0956 66813TIP3 H210503 9.928 4.613 9.641 0.3674 0.0686 0.5855 66814TIP3 OH210504 0.756 3.962 14.179 -0.3809 -0.2238 0.0564 66814TIP3 H110505 0.792 4.038 14.132 0.8400 -0.2515 0.9006 66814TIP3 H210506 0.676 3.940 14.131 -1.0336 1.9000 0.0951 66815TIP3 OH210507 2.772 6.442 13.484 0.0341 0.0487 0.1774 66815TIP3 H110508 2.793 6.518 13.538 0.3181 -0.7675 1.2509 66815TIP3 H210509 2.677 6.441 13.479 -0.2225 -1.4625 3.1339 66816TIP3 OH210510 1.167 5.970 11.316 -0.0543 0.5580 -0.2154 66816TIP3 H110511 1.108 6.043 11.303 -1.0679 -0.2734 -0.4393 66816TIP3 H210512 1.177 5.931 11.229 -0.2711 -0.1122 0.0537 66817TIP3 OH210513 0.421 4.418 11.863 -0.1791 -0.3915 -0.0382 66817TIP3 H110514 0.515 4.433 11.873 -0.4804 2.1717 -0.2222 66817TIP3 H210515 0.401 4.456 11.777 -1.4625 -0.3303 0.2773 66818TIP3 OH210516 4.185 3.939 10.748 -0.1872 0.0409 -0.2222 66818TIP3 H110517 4.205 3.874 10.680 -0.1793 0.9348 -1.0957 66818TIP3 H210518 4.201 4.023 10.706 0.5713 0.6067 1.1469 66819TIP3 OH210519 6.203 6.065 9.118 0.0350 0.1307 0.2325 66819TIP3 H110520 6.138 6.051 9.048 1.2842 -1.3365 -0.7076 66819TIP3 H210521 6.287 6.064 9.073 0.7641 2.1006 1.4154 66820TIP3 OH210522 7.320 5.574 14.069 0.0178 -0.1109 -0.3649 66820TIP3 H110523 7.225 5.583 14.079 -0.1404 -1.7760 -0.0318 66820TIP3 H210524 7.354 5.591 14.157 0.1099 1.1683 -0.6326 66821TIP3 OH210525 1.119 4.785 12.766 -0.2796 -0.3947 0.0675 66821TIP3 H110526 1.097 4.878 12.760 -1.3007 -0.7296 -2.6482 66821TIP3 H210527 1.044 4.740 12.727 1.2613 -2.1898 -0.9908 66822TIP3 OH210528 8.652 8.192 13.395 -0.0705 0.0899 0.0144 66822TIP3 H110529 8.708 8.247 13.341 0.3300 -0.3115 0.0203 66822TIP3 H210530 8.712 8.137 13.445 -0.4576 -0.1194 0.2610 66823TIP3 OH210531 3.614 6.847 15.034 -0.0739 -0.0271 -0.1016 66823TIP3 H110532 3.676 6.787 14.993 -0.2764 1.0204 -2.0618 66823TIP3 H210533 3.597 6.810 15.120 1.8209 -1.3366 -0.2509 66824TIP3 OH210534 1.885 3.540 15.076 -0.1903 0.0911 0.5587 66824TIP3 H110535 1.974 3.517 15.048 -0.0435 0.9402 0.2898 66824TIP3 H210536 1.850 3.592 15.004 -0.2424 1.3117 1.4402 66825TIP3 OH210537 6.541 3.380 11.476 -0.5466 0.2277 -0.0854 66825TIP3 H110538 6.454 3.418 11.487 -0.0811 1.0354 0.9932 66825TIP3 H210539 6.564 3.347 11.563 1.0288 1.8182 0.1648 66826TIP3 OH210540 2.174 7.272 8.971 0.1900 0.0055 0.2310 66826TIP3 H110541 2.205 7.264 8.880 -3.1064 0.2358 -1.0501 66826TIP3 H210542 2.175 7.182 9.004 -0.4615 -0.3820 -0.7555 66827TIP3 OH210543 11.372 10.683 12.593 0.2767 -0.3069 0.6451 66827TIP3 H110544 11.312 10.629 12.542 1.0828 0.1481 -0.8394 66827TIP3 H210545 11.335 10.771 12.587 0.4921 -0.2150 0.6821 66828TIP3 OH210546 4.105 3.698 12.395 0.6117 0.2678 0.1978 66828TIP3 H110547 4.028 3.645 12.375 1.7164 -1.8973 1.3267 66828TIP3 H210548 4.120 3.684 12.489 2.9867 -0.2794 -0.2052 66829TIP3 OH210549 0.745 10.735 13.523 0.6902 0.5073 0.0983 66829TIP3 H110550 0.827 10.706 13.562 0.2015 0.8417 1.4083 66829TIP3 H210551 0.766 10.746 13.430 2.1961 0.8285 0.4489 66830TIP3 OH210552 7.661 2.078 10.876 -0.0460 -0.1550 0.8817 66830TIP3 H110553 7.569 2.103 10.882 0.7413 3.6826 -0.3695 66830TIP3 H210554 7.703 2.123 10.949 1.0057 -1.1063 0.8963 66831TIP3 OH210555 9.443 8.919 14.384 0.2944 0.2169 -0.0915 66831TIP3 H110556 9.529 8.877 14.392 -0.3807 -1.4980 -1.1602 66831TIP3 H210557 9.460 9.000 14.337 1.2911 -0.2302 -0.5306 66832TIP3 OH210558 9.506 4.640 9.601 0.0725 -0.2522 -0.6520 66832TIP3 H110559 9.504 4.719 9.547 -0.3491 -0.2213 -0.5924 66832TIP3 H210560 9.533 4.671 9.687 -1.9051 0.1493 -0.1152 66833TIP3 OH210561 10.115 2.162 13.753 -0.6704 -0.0008 -0.0502 66833TIP3 H110562 10.098 2.255 13.742 -3.3109 -0.0125 2.5279 66833TIP3 H210563 10.092 2.122 13.669 -1.0961 1.4924 -0.6652 66834TIP3 OH210564 10.684 1.631 12.900 0.3582 0.4226 -0.6171 66834TIP3 H110565 10.702 1.659 12.810 0.6204 -0.0624 -0.7164 66834TIP3 H210566 10.768 1.598 12.932 0.8267 2.5576 0.5347 66835TIP3 OH210567 4.712 10.579 8.267 0.0279 -0.1393 -0.1513 66835TIP3 H110568 4.748 10.608 8.184 1.1503 -0.0811 0.3280 66835TIP3 H210569 4.762 10.500 8.288 -0.1407 -0.0753 0.5264 66836TIP3 OH210570 4.652 4.863 15.763 -0.5627 -0.2585 -0.2918 66836TIP3 H110571 4.649 4.849 15.858 -2.3577 1.4065 -0.0507 66836TIP3 H210572 4.696 4.784 15.729 0.4450 -0.7297 1.9190 66837TIP3 OH210573 3.200 7.356 11.609 0.2906 0.2760 -0.3655 66837TIP3 H110574 3.278 7.311 11.642 -0.3503 -0.0519 0.7740 66837TIP3 H210575 3.146 7.286 11.573 1.0996 0.6662 -2.4213 66838TIP3 OH210576 6.058 10.718 11.407 0.0111 -0.1970 0.4033 66838TIP3 H110577 6.050 10.637 11.459 -0.1503 0.8008 1.9949 66838TIP3 H210578 6.025 10.694 11.321 -3.4573 -0.9698 1.7921 66839TIP3 OH210579 11.346 10.186 11.989 0.0140 -0.3819 -0.1547 66839TIP3 H110580 11.282 10.250 12.020 0.5039 -0.6935 1.6363 66839TIP3 H210581 11.408 10.237 11.937 -0.6068 0.2634 -0.2827 66840TIP3 OH210582 6.738 0.912 13.786 0.0513 0.2839 0.8107 66840TIP3 H110583 6.786 0.986 13.747 -0.3521 0.0044 -0.2588 66840TIP3 H210584 6.798 0.877 13.852 1.3577 -0.0718 -0.5042 66841TIP3 OH210585 8.789 9.206 12.276 -0.0875 -0.0888 -0.1957 66841TIP3 H110586 8.875 9.248 12.267 0.4821 -0.9435 0.9624 66841TIP3 H210587 8.806 9.113 12.265 -1.0167 -0.2031 -0.7770 66842TIP3 OH210588 5.585 2.162 11.471 -0.0883 0.3471 0.4444 66842TIP3 H110589 5.496 2.169 11.504 0.0203 0.1226 0.7982 66842TIP3 H210590 5.615 2.076 11.501 -0.4124 -0.4149 -1.3082 66843TIP3 OH210591 6.156 1.622 14.628 -0.1408 0.1499 -0.6986 66843TIP3 H110592 6.191 1.545 14.673 1.5623 0.1901 -1.8402 66843TIP3 H210593 6.110 1.671 14.696 -1.3639 -1.8969 0.0327 66844TIP3 OH210594 3.558 1.334 13.318 0.3508 -0.3923 -0.1217 66844TIP3 H110595 3.556 1.377 13.404 1.8793 -0.1268 -0.1984 66844TIP3 H210596 3.468 1.306 13.304 -0.5413 1.9363 0.3709 66845TIP3 OH210597 4.383 4.589 16.051 -0.4844 -0.9805 0.0525 66845TIP3 H110598 4.421 4.527 15.988 -0.6864 -1.0682 0.0171 66845TIP3 H210599 4.410 4.675 16.019 -1.3446 -0.9649 -0.6800 66846TIP3 OH210600 5.525 7.978 12.730 -0.1214 0.4345 0.1437 66846TIP3 H110601 5.522 7.907 12.794 0.5002 -1.1893 -1.5538 66846TIP3 H210602 5.611 8.018 12.743 0.6426 -0.8767 -0.6423 66847TIP3 OH210603 10.040 6.179 10.444 -0.0024 0.1705 -0.1655 66847TIP3 H110604 10.093 6.250 10.408 0.7123 0.3091 1.0872 66847TIP3 H210605 9.957 6.184 10.397 0.5297 0.9558 -1.0535 66848TIP3 OH210606 10.086 0.310 13.517 -0.1817 -0.0832 0.1659 66848TIP3 H110607 10.151 0.302 13.586 -0.9182 1.9288 1.1631 66848TIP3 H210608 10.030 0.233 13.527 0.5568 -0.5406 0.8723 66849TIP3 OH210609 7.282 3.683 14.609 -0.4200 -0.0321 -0.2112 66849TIP3 H110610 7.233 3.745 14.664 -0.3968 0.3930 -0.6647 66849TIP3 H210611 7.246 3.598 14.632 -3.5867 0.4326 -2.6271 66850TIP3 OH210612 9.511 0.212 14.181 0.1315 0.3129 0.1396 66850TIP3 H110613 9.585 0.194 14.239 -0.3226 -1.2990 0.2808 66850TIP3 H210614 9.534 0.293 14.136 1.5508 0.3327 0.8638 66851TIP3 OH210615 8.564 7.503 12.964 -0.3977 -0.7515 0.3509 66851TIP3 H110616 8.517 7.427 12.930 -0.8632 -0.1219 -0.4757 66851TIP3 H210617 8.640 7.467 13.009 -0.9438 -1.7272 0.5117 66852TIP3 OH210618 6.469 4.685 15.444 0.3249 -0.1607 0.0233 66852TIP3 H110619 6.520 4.765 15.430 0.6882 -0.3991 -0.0333 66852TIP3 H210620 6.494 4.656 15.532 0.8401 -0.6721 -0.2869 66853TIP3 OH210621 7.526 2.319 7.273 -0.1322 -0.0522 -0.0220 66853TIP3 H110622 7.436 2.342 7.296 -0.0980 -0.1070 0.1739 66853TIP3 H210623 7.519 2.232 7.233 -0.0898 -0.3623 0.6282 66854TIP3 OH210624 3.311 2.110 13.598 -0.3742 -0.4741 0.3005 66854TIP3 H110625 3.240 2.169 13.622 0.3237 0.2605 0.6182 66854TIP3 H210626 3.333 2.134 13.508 2.1228 2.1495 1.4429 66855TIP3 OH210627 5.875 1.074 11.209 0.3646 0.4013 -0.6308 66855TIP3 H110628 5.859 1.145 11.148 -1.1501 0.3579 -0.3322 66855TIP3 H210629 5.799 1.016 11.199 0.4957 -0.0359 0.6787 66856TIP3 OH210630 5.787 5.657 11.817 0.6030 -0.0098 0.1706 66856TIP3 H110631 5.746 5.597 11.754 0.1351 -0.3680 0.7972 66856TIP3 H210632 5.756 5.625 11.903 1.9452 -0.0983 0.6433 66857TIP3 OH210633 6.522 7.546 13.389 0.0970 0.2531 -0.4792 66857TIP3 H110634 6.566 7.463 13.407 0.0019 0.0970 -0.9692 66857TIP3 H210635 6.495 7.540 13.298 1.3540 1.3859 -0.9684 66858TIP3 OH210636 11.223 6.999 13.669 0.5156 1.1623 0.2552 66858TIP3 H110637 11.184 6.913 13.657 0.8516 1.1717 -1.0007 66858TIP3 H210638 11.172 7.039 13.739 0.5705 -0.1736 1.0885 66859TIP3 OH210639 10.792 4.480 11.886 -0.3947 0.2740 -0.2152 66859TIP3 H110640 10.887 4.481 11.901 -0.7250 2.6198 2.7177 66859TIP3 H210641 10.772 4.569 11.856 -1.7613 0.0137 -0.1427 66860TIP3 OH210642 0.648 10.787 12.482 0.3988 -0.1181 -0.0818 66860TIP3 H110643 0.669 10.738 12.402 -0.6130 -0.5307 -0.1126 66860TIP3 H210644 0.733 10.814 12.517 0.9169 -0.9038 -0.6936 66861TIP3 OH210645 0.223 5.296 12.810 -0.1599 -0.9183 -0.7856 66861TIP3 H110646 0.186 5.375 12.771 -0.2476 -1.4953 -1.8976 66861TIP3 H210647 0.229 5.317 12.903 -0.2236 0.3757 -1.0481 66862TIP3 OH210648 4.613 5.132 15.770 0.4629 -0.0950 0.1383 66862TIP3 H110649 4.612 5.036 15.779 -0.5205 0.0739 2.7431 66862TIP3 H210650 4.630 5.164 15.858 -1.2673 2.1359 -0.2449 66863TIP3 OH210651 5.011 6.691 11.074 0.4457 0.1344 -0.4355 66863TIP3 H110652 5.008 6.596 11.084 -0.2533 0.2815 0.9268 66863TIP3 H210653 5.077 6.720 11.137 -1.6067 0.8009 1.5315 66864TIP3 OH210654 3.095 8.531 9.400 0.3262 -0.0296 0.5113 66864TIP3 H110655 3.158 8.475 9.444 0.0921 -0.4210 0.3579 66864TIP3 H210656 3.012 8.482 9.405 0.2685 -0.0256 -0.2346 66865TIP3 OH210657 4.304 8.846 10.450 -0.3702 0.0991 0.5316 66865TIP3 H110658 4.316 8.821 10.542 0.1645 2.0852 1.0475 66865TIP3 H210659 4.388 8.828 10.409 -0.0707 0.7769 0.8378 66866TIP3 OH210660 8.902 2.335 14.913 -0.3682 -0.3347 -0.0046 66866TIP3 H110661 8.876 2.390 14.987 -0.6425 -0.4170 -0.0414 66866TIP3 H210662 8.874 2.246 14.938 -2.2530 -0.0842 -1.0453 66867TIP3 OH210663 9.257 6.532 13.548 0.7242 -0.0836 -0.5209 66867TIP3 H110664 9.223 6.512 13.460 0.7979 -1.8024 -0.1872 66867TIP3 H210665 9.202 6.604 13.579 1.0692 0.9758 -2.1797 66868TIP3 OH210666 6.157 6.328 15.237 -0.3804 0.0394 -0.3377 66868TIP3 H110667 6.169 6.402 15.177 -1.3840 0.1993 -0.3635 66868TIP3 H210668 6.230 6.269 15.218 0.9120 1.3974 0.2527 66869TIP3 OH210669 10.927 1.296 10.661 0.3822 0.2710 -0.5378 66869TIP3 H110670 11.002 1.238 10.667 -0.3858 -0.5817 1.4227 66869TIP3 H210671 10.860 1.244 10.616 0.4339 0.4860 -0.8731 66870TIP3 OH210672 7.070 9.211 15.059 -0.0741 0.8415 0.3888 66870TIP3 H110673 7.153 9.172 15.034 0.1282 1.6544 -0.2355 66870TIP3 H210674 7.014 9.200 14.982 0.1221 2.1352 0.0341 66871TIP3 OH210675 4.418 0.617 11.404 -0.0825 -0.2896 0.4513 66871TIP3 H110676 4.387 0.678 11.471 -0.9781 -1.0804 0.7831 66871TIP3 H210677 4.512 0.611 11.418 0.0179 0.9856 0.4291 66872TIP3 OH210678 0.747 1.729 14.385 -0.5153 -0.1854 -0.1051 66872TIP3 H110679 0.714 1.688 14.466 0.5216 -2.7528 -0.8815 66872TIP3 H210680 0.766 1.655 14.327 2.3853 1.3458 -1.3064 66873TIP3 OH210681 5.685 5.755 15.960 0.2913 0.2426 -0.4443 66873TIP3 H110682 5.681 5.832 16.016 0.3111 -0.0782 0.0077 66873TIP3 H210683 5.593 5.734 15.942 0.2462 -0.2238 0.2777 66874TIP3 OH210684 6.116 7.482 11.847 -0.2041 0.2301 -0.2032 66874TIP3 H110685 6.185 7.532 11.890 1.1320 0.1395 -2.0968 66874TIP3 H210686 6.103 7.526 11.763 -1.3596 -0.6754 -0.5288 66875TIP3 OH210687 8.691 7.434 12.213 -0.1032 -0.4385 0.4349 66875TIP3 H110688 8.755 7.374 12.175 0.1871 -0.9296 1.6242 66875TIP3 H210689 8.674 7.499 12.145 0.5284 -1.1562 -0.4306 66876TIP3 OH210690 7.709 4.309 15.015 -0.2332 0.0881 0.2081 66876TIP3 H110691 7.771 4.238 15.028 0.9321 0.9525 -0.4720 66876TIP3 H210692 7.665 4.287 14.933 0.3416 0.2951 -0.1605 66877TIP3 OH210693 8.595 2.520 8.549 0.2353 -0.1533 -0.0645 66877TIP3 H110694 8.516 2.494 8.502 0.6751 -1.2601 -0.2214 66877TIP3 H210695 8.620 2.604 8.510 -0.6836 0.0602 -0.2135 66878TIP3 OH210696 2.082 11.006 10.235 0.0701 -0.6372 0.3902 66878TIP3 H110697 2.102 10.933 10.294 -2.4266 -0.9322 0.9763 66878TIP3 H210698 2.102 11.084 10.287 2.8529 -0.7997 -0.2741 66879TIP3 OH210699 6.212 0.613 13.486 -0.2340 -0.0892 -0.6886 66879TIP3 H110700 6.167 0.585 13.405 -1.8115 2.0398 -0.6483 66879TIP3 H210701 6.224 0.707 13.474 1.1727 -0.0513 0.8280 66880TIP3 OH210702 8.120 6.509 14.574 -0.2813 0.2511 -0.3274 66880TIP3 H110703 8.061 6.533 14.502 0.4133 -0.0735 -1.0193 66880TIP3 H210704 8.063 6.470 14.640 -1.2997 2.7110 0.3804 66881TIP3 OH210705 10.888 10.478 11.304 0.3267 -0.0132 0.0478 66881TIP3 H110706 10.871 10.445 11.393 -1.3230 0.5863 -0.0008 66881TIP3 H210707 10.916 10.569 11.318 -3.7375 1.4800 -0.0582 66882TIP3 OH210708 1.323 8.638 13.450 -0.6400 0.1086 0.5284 66882TIP3 H110709 1.317 8.724 13.408 -0.0531 -0.7276 -1.3716 66882TIP3 H210710 1.283 8.651 13.536 -0.8091 2.2081 0.1956 66883TIP3 OH210711 2.285 2.997 10.766 -0.1089 -0.2352 -0.5230 66883TIP3 H110712 2.348 2.961 10.705 1.1026 -0.3613 0.7474 66883TIP3 H210713 2.216 2.930 10.772 -0.4127 -0.0821 -1.9309 66884TIP3 OH210714 1.533 8.716 11.944 0.0806 -0.4546 0.2648 66884TIP3 H110715 1.508 8.662 12.019 -2.3194 0.6391 0.3566 66884TIP3 H210716 1.629 8.715 11.944 0.1235 -2.8783 1.5346 66885TIP3 OH210717 6.730 4.594 15.822 -0.2079 -0.6183 0.2270 66885TIP3 H110718 6.751 4.644 15.901 -0.0292 0.6088 -0.5632 66885TIP3 H210719 6.797 4.620 15.758 -0.3931 -1.5210 -0.3537 66886TIP3 OH210720 7.008 11.298 8.083 0.2089 -0.1291 -0.2878 66886TIP3 H110721 6.977 11.372 8.031 -0.3928 0.5525 0.9722 66886TIP3 H210722 6.928 11.254 8.111 0.5231 -0.5668 -0.0642 66887TIP3 OH210723 10.773 4.726 12.049 0.4050 -0.5190 0.6618 66887TIP3 H110724 10.847 4.673 12.021 0.1639 -0.4233 -0.1839 66887TIP3 H210725 10.780 4.807 11.998 0.5311 0.0995 1.6313 66888TIP3 OH210726 5.561 0.928 10.317 0.2153 0.1104 -0.2870 66888TIP3 H110727 5.625 0.894 10.255 0.5192 -0.6211 0.4065 66888TIP3 H210728 5.491 0.964 10.262 0.3813 -0.7015 -1.0544 66889TIP3 OH210729 1.360 1.700 15.527 0.5914 0.2114 -0.2535 66889TIP3 H110730 1.297 1.658 15.586 -0.1178 2.4091 0.6781 66889TIP3 H210731 1.324 1.687 15.439 -0.2164 -0.0824 0.1171 66890TIP3 OH210732 1.223 0.487 14.247 0.0655 -0.2215 -0.0639 66890TIP3 H110733 1.262 0.530 14.323 1.3928 -0.7425 -0.4318 66890TIP3 H210734 1.152 0.434 14.284 0.4209 -0.1430 0.7496 66891TIP3 OH210735 4.576 4.586 12.969 0.3277 0.4162 0.3292 66891TIP3 H110736 4.512 4.618 12.906 1.3574 2.0887 0.0797 66891TIP3 H210737 4.617 4.511 12.926 -1.9602 -1.2214 0.8227 66892TIP3 OH210738 7.334 1.834 14.046 0.7174 0.3277 -0.1209 66892TIP3 H110739 7.270 1.904 14.035 -0.3840 -0.9175 -2.2076 66892TIP3 H210740 7.403 1.853 13.984 -0.6902 -1.5191 -2.4173 66893TIP3 OH210741 10.425 8.460 9.201 -0.0147 -0.1905 -0.1993 66893TIP3 H110742 10.498 8.485 9.257 -0.8114 0.0047 0.7716 66893TIP3 H210743 10.370 8.538 9.195 -0.9441 -0.7806 0.3697 66894TIP3 OH210744 0.195 11.489 12.619 -0.1349 -0.0728 0.9882 66894TIP3 H110745 0.271 11.529 12.661 0.3892 -1.9469 1.9282 66894TIP3 H210746 0.176 11.545 12.544 1.3002 1.2057 1.5437 66895TIP3 OH210747 10.749 3.171 9.888 -0.2173 -0.0237 0.3861 66895TIP3 H110748 10.693 3.232 9.839 -1.1254 -0.3490 0.9876 66895TIP3 H210749 10.823 3.154 9.829 -0.0332 1.5024 0.1356 66896TIP3 OH210750 9.407 0.143 10.938 -0.4202 0.2921 -0.1312 66896TIP3 H110751 9.447 0.222 10.974 -0.2887 0.3468 -0.3957 66896TIP3 H210752 9.336 0.122 10.999 -0.7868 0.9097 -0.3398 66897TIP3 OH210753 7.396 4.949 13.479 0.7725 0.5057 0.1105 66897TIP3 H110754 7.319 4.917 13.526 1.1114 0.1582 0.4383 66897TIP3 H210755 7.453 4.872 13.470 1.3698 0.8956 0.4541 66898TIP3 OH210756 9.130 5.891 14.046 0.3686 0.1135 0.4111 66898TIP3 H110757 9.191 5.958 14.017 -1.6097 1.6113 -0.5672 66898TIP3 H210758 9.121 5.905 14.140 1.3061 0.0316 0.5207 66899TIP3 OH210759 10.762 8.176 11.889 0.6154 -0.3784 -0.0194 66899TIP3 H110760 10.803 8.089 11.897 -0.0882 -0.8002 -0.8413 66899TIP3 H210761 10.834 8.233 11.859 1.6489 -0.1475 2.6641 66900TIP3 OH210762 6.041 9.272 14.156 0.0648 0.1076 0.6984 66900TIP3 H110763 6.009 9.260 14.245 1.5741 -2.5993 0.9782 66900TIP3 H210764 6.133 9.296 14.166 0.5703 -1.3637 -0.0693 66901TIP3 OH210765 10.397 4.257 15.349 -0.6801 0.1781 0.1842 66901TIP3 H110766 10.332 4.293 15.409 -1.0600 0.5283 -0.4209 66901TIP3 H210767 10.385 4.163 15.354 -1.0239 0.2259 0.3220 66902TIP3 OH210768 7.479 3.435 14.192 0.5229 0.2760 -0.2302 66902TIP3 H110769 7.497 3.348 14.228 0.7747 0.6318 0.5477 66902TIP3 H210770 7.525 3.437 14.108 0.5081 -0.3447 -0.2518 66903TIP3 OH210771 0.551 0.419 13.006 -0.0145 0.9498 -0.1178 66903TIP3 H110772 0.560 0.324 12.995 2.7911 1.2573 -1.2052 66903TIP3 H210773 0.525 0.430 13.098 1.9663 -0.8189 0.7260 66904TIP3 OH210774 6.232 4.839 13.246 -0.1235 -0.3471 -0.2801 66904TIP3 H110775 6.319 4.807 13.270 0.3965 1.0843 -0.1581 66904TIP3 H210776 6.174 4.797 13.309 0.9735 1.6853 2.2997 66905TIP3 OH210777 3.023 5.687 15.409 0.2786 -0.5933 0.7028 66905TIP3 H110778 3.081 5.713 15.338 0.3667 -1.1510 0.5673 66905TIP3 H210779 2.968 5.618 15.372 -0.7199 0.1659 0.7222 66906TIP3 OH210780 3.887 4.656 10.490 -0.4314 0.1984 0.0052 66906TIP3 H110781 3.898 4.646 10.584 -0.3846 -0.1787 -0.0379 66906TIP3 H210782 3.809 4.712 10.480 -0.1854 0.5897 0.2701 66907TIP3 OH210783 1.744 5.779 11.476 0.5437 0.4384 0.2170 66907TIP3 H110784 1.831 5.795 11.439 0.7971 0.9146 0.9894 66907TIP3 H210785 1.733 5.684 11.471 1.1441 0.3690 0.1900 66908TIP3 OH210786 5.703 4.048 11.061 -0.0431 0.5250 -0.6358 66908TIP3 H110787 5.789 4.009 11.048 0.2181 0.5239 0.9099 66908TIP3 H210788 5.695 4.113 10.991 1.5092 0.9871 -0.4220 66909TIP3 OH210789 10.215 2.166 9.817 -0.5047 0.6700 -0.2000 66909TIP3 H110790 10.146 2.181 9.881 2.4960 2.0509 3.0091 66909TIP3 H210791 10.290 2.136 9.868 1.7654 0.6095 -3.2520 66910TIP3 OH210792 9.497 6.537 14.694 -0.7310 -0.2121 0.7329 66910TIP3 H110793 9.489 6.444 14.719 -1.9801 -0.0411 1.0221 66910TIP3 H210794 9.588 6.559 14.714 -0.7858 -1.0075 1.9756 66911TIP3 OH210795 10.238 5.950 8.928 0.0895 0.1460 -0.7566 66911TIP3 H110796 10.246 5.917 9.018 0.0229 -0.3488 -0.9271 66911TIP3 H210797 10.292 6.029 8.926 -2.9314 2.4962 0.8113 66912TIP3 OH210798 9.198 7.157 14.071 -0.0959 0.1498 0.0979 66912TIP3 H110799 9.206 7.176 14.164 -1.7269 -1.2242 0.5584 66912TIP3 H210800 9.251 7.079 14.057 -0.1710 0.1269 -0.0626 66913TIP3 OH210801 10.406 7.832 13.922 0.3164 0.1298 -0.2438 66913TIP3 H110802 10.493 7.873 13.925 1.7710 -2.6479 -0.9563 66913TIP3 H210803 10.401 7.779 14.001 -1.0239 0.7230 0.0958 66914TIP3 OH210804 5.151 9.902 13.200 0.7469 -0.2626 0.0653 66914TIP3 H110805 5.151 9.815 13.161 0.7954 0.0108 -0.5664 66914TIP3 H210806 5.156 9.887 13.295 1.8012 -0.9348 -0.0764 66915TIP3 OH210807 5.419 6.733 12.030 0.2422 -0.7992 -0.0396 66915TIP3 H110808 5.389 6.689 11.951 1.5949 -1.2467 -0.3422 66915TIP3 H210809 5.424 6.825 12.006 0.0153 -0.8493 -0.2807 66916TIP3 OH210810 8.976 8.642 14.436 0.4146 0.0735 0.2570 66916TIP3 H110811 8.902 8.632 14.496 -0.7366 -0.0885 -1.1253 66916TIP3 H210812 8.976 8.561 14.384 1.8500 -0.1229 0.5113 66917TIP3 OH210813 2.129 4.002 13.222 -0.8463 0.2137 0.1681 66917TIP3 H110814 2.053 4.021 13.276 -1.4491 1.1311 -0.9708 66917TIP3 H210815 2.174 4.086 13.212 -0.1414 -0.1551 0.1277 66918TIP3 OH210816 0.972 0.491 9.033 0.7096 -0.7191 0.4828 66918TIP3 H110817 0.899 0.470 8.975 -0.3310 1.8924 0.7303 66918TIP3 H210818 0.957 0.436 9.111 -0.3715 -1.0095 0.0839 66919TIP3 OH210819 11.160 3.569 12.213 -0.4993 1.1367 -0.4176 66919TIP3 H110820 11.165 3.509 12.138 -0.4906 0.1715 0.3213 66919TIP3 H210821 11.094 3.634 12.189 -1.5714 -0.0067 -0.7002 66920TIP3 OH210822 6.051 6.045 8.896 0.2165 0.1240 -0.0051 66920TIP3 H110823 6.069 6.033 8.803 1.1789 0.2790 0.1580 66920TIP3 H210824 6.038 6.139 8.906 0.8404 0.1969 0.1403 66921TIP3 OH210825 2.354 3.819 10.283 0.2290 -0.5419 -0.2191 66921TIP3 H110826 2.448 3.821 10.303 0.3966 3.0124 -0.6132 66921TIP3 H210827 2.312 3.840 10.366 -0.1216 -0.6768 -0.3619 66922TIP3 OH210828 3.379 6.494 13.652 0.3412 0.1512 -0.1557 66922TIP3 H110829 3.457 6.530 13.610 -0.0754 -0.3454 -1.4151 66922TIP3 H210830 3.384 6.400 13.636 0.1109 -0.0355 0.8381 66923TIP3 OH210831 2.267 10.225 13.905 0.0303 -0.8402 0.0054 66923TIP3 H110832 2.295 10.280 13.978 -0.5070 3.3970 -2.6352 66923TIP3 H210833 2.345 10.216 13.850 -0.3285 -1.1774 -0.4545 66924TIP3 OH210834 2.168 3.639 13.018 -0.4551 -0.2316 0.1666 66924TIP3 H110835 2.132 3.569 12.964 1.2333 0.1194 -1.4837 66924TIP3 H210836 2.262 3.634 13.005 0.0369 -0.0178 2.9912 66925TIP3 OH210837 1.970 9.254 11.890 -0.4266 -0.3033 0.0289 66925TIP3 H110838 2.055 9.235 11.850 -1.5658 -2.1614 -1.6896 66925TIP3 H210839 1.923 9.305 11.824 -0.6873 0.7070 0.9626 66926TIP3 OH210840 7.756 8.302 12.402 0.0063 -0.3306 0.1624 66926TIP3 H110841 7.669 8.309 12.442 -0.6069 0.0046 -1.1887 66926TIP3 H210842 7.776 8.391 12.374 -0.1881 -0.7720 -1.4813 66927TIP3 OH210843 5.419 4.963 10.784 -0.8426 0.3614 0.0487 66927TIP3 H110844 5.406 5.024 10.711 -0.4097 0.6684 0.2266 66927TIP3 H210845 5.447 4.881 10.743 -0.3770 0.6029 -0.1101 66928TIP3 OH210846 11.508 5.681 11.109 -0.3617 0.3670 -0.3847 66928TIP3 H110847 11.581 5.632 11.073 -1.1534 -1.3643 0.2592 66928TIP3 H210848 11.542 5.717 11.191 -1.0240 -3.1401 1.6216 66929TIP3 OH210849 0.636 9.866 8.216 0.4701 0.2444 0.1730 66929TIP3 H110850 0.548 9.906 8.212 0.2278 -0.0107 2.0081 66929TIP3 H210851 0.620 9.772 8.205 0.4813 0.1864 0.6196 66930TIP3 OH210852 7.133 0.117 7.483 0.0202 0.3759 0.0838 66930TIP3 H110853 7.168 0.196 7.525 -0.7211 0.2055 1.0633 66930TIP3 H210854 7.133 0.137 7.390 0.6878 1.1902 0.2425 66931TIP3 OH210855 4.828 10.507 9.813 -0.0483 -0.6468 -0.1996 66931TIP3 H110856 4.885 10.570 9.767 -0.8607 0.4794 0.2758 66931TIP3 H210857 4.795 10.556 9.888 -3.1146 -0.5944 -1.4475 66932TIP3 OH210858 6.202 0.451 10.178 0.4418 0.5016 0.1417 66932TIP3 H110859 6.162 0.525 10.222 0.7408 0.5412 0.3483 66932TIP3 H210860 6.281 0.433 10.228 1.7975 1.7285 -1.4475 66933TIP3 OH210861 0.896 0.282 11.721 0.1558 0.9309 0.2310 66933TIP3 H110862 0.936 0.214 11.776 -0.9031 0.1612 0.0796 66933TIP3 H210863 0.966 0.308 11.661 1.1423 1.3303 1.4970 66934TIP3 OH210864 10.187 9.051 10.795 0.1478 0.7653 0.1089 66934TIP3 H110865 10.170 9.035 10.702 -1.0572 -2.6102 0.7821 66934TIP3 H210866 10.100 9.062 10.834 0.4958 0.0091 1.1382 66935TIP3 OH210867 3.749 5.213 12.543 0.6102 -0.6947 0.2794 66935TIP3 H110868 3.790 5.149 12.485 -0.4453 -2.3685 1.3039 66935TIP3 H210869 3.797 5.205 12.626 1.7277 1.2651 -0.1096 66936TIP3 OH210870 2.317 6.649 9.387 -0.0701 -0.3415 -0.6602 66936TIP3 H110871 2.270 6.614 9.311 -1.9796 -0.4417 0.5077 66936TIP3 H210872 2.321 6.743 9.370 0.8884 -0.5305 -1.5857 66937TIP3 OH210873 4.749 4.309 12.058 -0.4742 -0.1400 0.3797 66937TIP3 H110874 4.666 4.357 12.066 0.4413 1.6042 0.0268 66937TIP3 H210875 4.796 4.329 12.140 1.3220 2.5255 -1.1399 66938TIP3 OH210876 5.364 2.501 8.344 -0.4401 0.2777 -0.0645 66938TIP3 H110877 5.423 2.558 8.296 -0.2057 -0.7332 -1.0115 66938TIP3 H210878 5.280 2.510 8.299 -1.1687 1.9884 1.4914 66939TIP3 OH210879 9.548 6.811 9.732 -0.2039 -0.6178 -0.6462 66939TIP3 H110880 9.579 6.902 9.730 -1.1841 -0.2810 -0.7269 66939TIP3 H210881 9.611 6.764 9.677 1.6865 -0.4478 1.2245 66940TIP3 OH210882 2.306 10.646 11.268 0.1334 0.5185 -0.1340 66940TIP3 H110883 2.362 10.569 11.266 0.8514 1.0147 0.0405 66940TIP3 H210884 2.230 10.620 11.319 1.2109 0.4594 1.5351 66941TIP3 OH210885 3.055 4.399 12.830 -0.1795 0.8809 -0.0155 66941TIP3 H110886 3.044 4.389 12.924 0.4051 -2.3791 -0.1622 66941TIP3 H210887 3.141 4.441 12.820 0.7630 -0.6879 0.9627 66942TIP3 OH210888 6.493 1.301 12.111 -0.3625 0.2196 -0.1947 66942TIP3 H110889 6.419 1.270 12.059 -1.5026 1.5503 0.5731 66942TIP3 H210890 6.547 1.349 12.048 1.0014 -2.4336 -1.2186 66943TIP3 OH210891 4.992 0.246 9.941 0.2876 -0.2028 -0.3117 66943TIP3 H110892 4.995 0.190 9.864 -2.3413 -0.0858 -0.5790 66943TIP3 H210893 4.951 0.327 9.911 2.5248 1.3104 0.4377 66944TIP3 OH210894 5.283 10.227 11.892 -0.2536 -0.2944 -0.4863 66944TIP3 H110895 5.252 10.275 11.815 1.0999 0.4569 -0.5973 66944TIP3 H210896 5.258 10.136 11.876 -0.5876 -0.0352 -1.4876 66945TIP3 OH210897 4.743 5.551 15.814 0.1174 -0.0040 -0.1454 66945TIP3 H110898 4.712 5.640 15.833 1.2589 0.4986 -0.5719 66945TIP3 H210899 4.836 5.552 15.835 0.1700 -1.0853 -0.2379 66946TIP3 OH210900 5.122 9.330 14.290 -0.3866 0.5271 -0.1070 66946TIP3 H110901 5.142 9.256 14.232 -0.9665 0.3051 -0.0327 66946TIP3 H210902 5.194 9.391 14.276 -0.7842 0.7199 -1.4888 66947TIP3 OH210903 5.771 10.664 9.397 -0.4542 0.1078 0.3014 66947TIP3 H110904 5.677 10.674 9.379 -0.6417 -0.5257 0.8985 66947TIP3 H210905 5.784 10.711 9.479 -0.4039 -0.4680 0.6261 66948TIP3 OH210906 8.082 2.295 12.991 0.0779 0.1276 0.2806 66948TIP3 H110907 8.034 2.361 13.040 2.2127 1.3077 0.9365 66948TIP3 H210908 8.129 2.344 12.923 -0.6921 -1.1473 -1.2415 66949TIP3 OH210909 3.513 2.095 14.271 0.0386 0.0971 -0.0282 66949TIP3 H110910 3.598 2.076 14.233 -0.4433 -2.8334 0.1489 66949TIP3 H210911 3.450 2.060 14.208 -0.9994 0.9032 0.5254 66950TIP3 OH210912 3.232 4.440 14.276 -0.7196 -0.2189 0.4075 66950TIP3 H110913 3.239 4.349 14.305 -2.8392 -0.2701 0.9598 66950TIP3 H210914 3.310 4.483 14.312 0.2528 -1.7670 0.2397 66951TIP3 OH210915 4.662 6.598 15.596 0.1472 -0.0885 0.0045 66951TIP3 H110916 4.584 6.568 15.551 1.4006 -0.4129 -2.0942 66951TIP3 H210917 4.630 6.641 15.675 -2.0894 -0.6170 -0.5608 66952TIP3 OH210918 4.023 7.560 13.764 0.0276 0.2311 0.0822 66952TIP3 H110919 3.993 7.627 13.703 -1.2768 -0.1147 0.3239 66952TIP3 H210920 4.116 7.580 13.778 0.1378 0.8216 -1.3410 66953TIP3 OH210921 6.101 3.484 8.938 -0.0168 0.1703 0.8467 66953TIP3 H110922 6.121 3.546 8.868 -0.0445 -1.3658 -0.6036 66953TIP3 H210923 6.186 3.449 8.965 -0.1097 -0.3918 0.4392 66954TIP3 OH210924 4.602 1.769 12.800 -0.5766 0.6594 0.4193 66954TIP3 H110925 4.600 1.739 12.891 -0.7761 -2.3606 -0.4817 66954TIP3 H210926 4.559 1.855 12.803 -1.3208 0.3010 3.0376 66955TIP3 OH210927 6.856 6.105 15.774 0.4629 -0.0410 -0.2179 66955TIP3 H110928 6.937 6.071 15.813 0.1747 0.5418 0.9275 66955TIP3 H210929 6.883 6.185 15.729 0.7430 -0.5492 -0.9701 66956TIP3 OH210930 8.459 7.378 14.197 -0.6364 -0.6944 0.5873 66956TIP3 H110931 8.390 7.438 14.169 0.2639 0.3987 0.6513 66956TIP3 H210932 8.496 7.345 14.115 1.5371 1.9766 0.3674 66957TIP3 OH210933 6.157 2.187 12.957 -0.7334 0.1047 -0.4392 66957TIP3 H110934 6.207 2.150 12.885 0.1597 0.6915 -0.1405 66957TIP3 H210935 6.092 2.243 12.914 0.4325 1.2454 -0.7968 66958TIP3 OH210936 7.628 10.605 14.910 0.1901 -0.1825 0.8157 66958TIP3 H110937 7.608 10.517 14.943 -1.6582 -0.5476 -1.0112 66958TIP3 H210938 7.582 10.664 14.970 -0.1276 -0.5893 0.9783 66959TIP3 OH210939 4.685 4.958 12.734 0.1568 0.4847 -0.2750 66959TIP3 H110940 4.730 5.032 12.773 1.0742 1.2122 -2.5231 66959TIP3 H210941 4.755 4.901 12.702 -0.5292 -0.0601 -0.8425 66960TIP3 OH210942 5.305 9.854 9.886 -0.2971 -0.3152 -0.3065 66960TIP3 H110943 5.216 9.843 9.919 0.4399 -0.9007 1.6572 66960TIP3 H210944 5.311 9.947 9.865 -0.6313 0.2830 2.0044 66961TIP3 OH210945 5.322 5.537 11.655 -0.5333 -0.3551 -0.1704 66961TIP3 H110946 5.258 5.583 11.708 0.7564 -0.3232 1.4517 66961TIP3 H210947 5.271 5.490 11.589 -2.2404 -0.6951 1.3414 66962TIP3 OH210948 6.514 7.729 12.506 0.5490 0.0434 -0.3939 66962TIP3 H110949 6.451 7.696 12.441 -0.1576 2.4263 -1.0115 66962TIP3 H210950 6.463 7.739 12.586 0.3378 1.1594 -0.6590 66963TIP3 OH210951 6.824 4.710 15.079 -0.2056 0.2072 0.2137 66963TIP3 H110952 6.813 4.625 15.036 -0.5429 -0.2044 1.0875 66963TIP3 H210953 6.734 4.742 15.092 -0.1264 0.1183 1.0050 66964TIP3 OH210954 1.319 4.147 14.606 -0.6201 0.6869 -0.2439 66964TIP3 H110955 1.275 4.068 14.574 -1.0371 1.3923 -1.4962 66964TIP3 H210956 1.411 4.121 14.615 -0.5284 0.3455 -1.7754 66965TIP3 OH210957 5.487 6.534 14.654 0.6636 -0.2530 0.1634 66965TIP3 H110958 5.555 6.510 14.591 0.3208 0.0457 -0.3277 66965TIP3 H210959 5.420 6.579 14.602 0.3328 -0.0766 0.7251 66966TIP3 OH210960 7.258 1.879 11.847 0.2722 0.3685 0.4784 66966TIP3 H110961 7.189 1.932 11.887 0.9309 0.3212 1.7568 66966TIP3 H210962 7.214 1.796 11.824 0.3637 -0.7631 3.7957 66967TIP3 OH210963 5.991 5.950 16.144 0.0448 0.3096 0.0694 66967TIP3 H110964 6.037 5.961 16.061 2.3964 -1.0020 1.0851 66967TIP3 H210965 6.043 6.000 16.207 0.3535 -1.5247 1.3423 66968TIP3 OH210966 8.674 6.120 15.493 -0.0110 -0.4224 0.4216 66968TIP3 H110967 8.699 6.177 15.421 0.6559 0.5123 1.3638 66968TIP3 H210968 8.755 6.109 15.544 -0.2188 -1.8985 0.4880 66969TIP3 OH210969 5.640 1.080 11.781 0.2983 0.2121 -0.1087 66969TIP3 H110970 5.561 1.063 11.833 0.0199 -0.4530 -0.7306 66969TIP3 H210971 5.610 1.139 11.711 0.5858 0.7858 0.2422 66970TIP3 OH210972 2.512 3.394 10.489 0.0337 0.2238 0.1915 66970TIP3 H110973 2.502 3.302 10.513 -1.3107 0.4297 0.4898 66970TIP3 H210974 2.576 3.393 10.418 1.7534 -0.7034 1.6719 66971TIP3 OH210975 8.851 11.076 9.820 0.5923 0.7876 0.5782 66971TIP3 H110976 8.775 11.039 9.776 1.8308 -1.1714 -0.0371 66971TIP3 H210977 8.835 11.060 9.913 0.0779 0.7645 0.4886 66972TIP3 OH210978 9.092 5.676 13.182 0.8579 0.0940 0.1751 66972TIP3 H110979 9.022 5.733 13.216 0.4938 0.8716 -1.7512 66972TIP3 H210980 9.089 5.598 13.238 -1.6276 0.0767 0.1350 66973TIP3 OH210981 9.719 8.542 15.431 -0.3728 -0.6352 -0.5704 66973TIP3 H110982 9.721 8.548 15.335 0.1295 3.2829 -0.4656 66973TIP3 H210983 9.809 8.561 15.458 -0.9130 0.2554 0.6886 66974TIP3 OH210984 5.362 10.076 11.156 -0.2954 -0.5439 0.2583 66974TIP3 H110985 5.320 10.078 11.070 0.0304 -0.5958 0.0965 66974TIP3 H210986 5.377 9.983 11.172 -2.2891 -0.7481 1.3288 66975TIP3 OH210987 5.124 6.623 13.624 0.1297 -0.3395 -0.3850 66975TIP3 H110988 5.068 6.547 13.640 -1.7496 1.2447 1.1518 66975TIP3 H210989 5.065 6.698 13.634 2.2203 1.3799 -0.2931 66976TIP3 OH210990 2.390 3.410 14.911 0.0286 -0.4206 -0.4315 66976TIP3 H110991 2.479 3.427 14.881 -0.7848 1.1517 -2.1951 66976TIP3 H210992 2.377 3.317 14.894 0.8841 -0.3711 -1.4875 66977TIP3 OH210993 5.804 0.442 14.683 0.1801 -0.2877 -0.4294 66977TIP3 H110994 5.735 0.379 14.661 -1.5251 1.3179 0.0657 66977TIP3 H210995 5.787 0.466 14.774 -0.3146 2.1347 -1.0890 66978TIP3 OH210996 9.704 11.223 11.868 0.0810 0.2848 -0.5429 66978TIP3 H110997 9.652 11.146 11.886 0.2057 -0.0391 -1.5428 66978TIP3 H210998 9.707 11.270 11.952 -0.3540 -0.5625 -0.0436 66979TIP3 OH210999 9.046 1.253 10.339 0.3592 0.2298 -0.1752 66979TIP3 H111000 9.107 1.212 10.279 0.8375 0.5389 0.0937 66979TIP3 H211001 9.065 1.213 10.424 1.2431 1.4145 0.2114 66980TIP3 OH211002 8.883 4.725 14.040 0.3286 0.4079 -0.2489 66980TIP3 H111003 8.797 4.681 14.043 0.0099 1.0012 -0.5425 66980TIP3 H211004 8.862 4.818 14.038 0.9674 0.5416 -0.8894 66981TIP3 OH211005 0.499 7.153 12.990 0.1284 -0.1729 -0.3873 66981TIP3 H111006 0.512 7.113 13.076 0.0862 -0.5633 -0.5592 66981TIP3 H211007 0.583 7.142 12.945 -0.0234 -0.4876 -0.6024 66982TIP3 OH211008 10.035 4.838 10.311 -0.0769 0.3832 0.6319 66982TIP3 H111009 10.044 4.923 10.266 0.2060 0.3015 0.5348 66982TIP3 H211010 10.125 4.807 10.322 0.0282 1.3510 3.0938 66983TIP3 OH211011 9.681 5.063 14.744 -0.0990 -0.2816 0.6499 66983TIP3 H111012 9.720 4.977 14.759 -1.3260 -0.9917 -0.1741 66983TIP3 H211013 9.641 5.058 14.658 -0.5777 0.9795 0.7733 66984TIP3 OH211014 8.955 4.832 10.549 -0.4393 0.8663 0.0792 66984TIP3 H111015 8.927 4.860 10.637 -1.1945 1.2369 -0.2670 66984TIP3 H211016 8.874 4.801 10.508 0.1066 -0.4084 -0.0866 66985TIP3 OH211017 8.924 0.812 14.256 0.8981 0.3176 0.0104 66985TIP3 H111018 8.922 0.844 14.166 0.6660 1.7591 0.4901 66985TIP3 H211019 8.847 0.852 14.297 2.2426 1.5811 1.4305 66986TIP3 OH211020 9.562 10.316 13.956 -0.5978 0.3443 -0.0781 66986TIP3 H111021 9.517 10.245 13.911 -1.7363 0.9605 0.0702 66986TIP3 H211022 9.562 10.290 14.048 -3.0585 1.5518 0.3278 66987TIP3 OH211023 4.684 3.618 13.350 0.2054 -0.1345 0.5555 66987TIP3 H111024 4.712 3.591 13.263 -0.2295 -2.7880 1.1590 66987TIP3 H211025 4.592 3.592 13.355 0.4164 -0.6858 2.0306 66988TIP3 OH211026 9.983 6.599 15.242 0.1496 -0.0431 0.1696 66988TIP3 H111027 10.073 6.577 15.266 0.7446 -0.3256 -2.0941 66988TIP3 H211028 9.960 6.536 15.174 -1.1136 1.1699 -0.5789 66989TIP3 OH211029 9.827 6.864 15.111 0.1885 0.0353 -0.4891 66989TIP3 H111030 9.748 6.814 15.092 0.6775 -0.2946 -1.7540 66989TIP3 H211031 9.860 6.827 15.192 -0.0834 -0.9114 -0.8014 66990TIP3 OH211032 6.750 2.447 8.061 -0.5102 0.3742 -0.2433 66990TIP3 H111033 6.758 2.452 8.156 -1.8262 1.2345 -0.1608 66990TIP3 H211034 6.714 2.359 8.045 -1.9107 0.8402 0.1990 66991TIP3 OH211035 5.546 4.518 10.374 -0.4136 -0.4141 -0.2949 66991TIP3 H111036 5.548 4.471 10.290 0.4307 -0.6284 -0.1632 66991TIP3 H211037 5.624 4.488 10.420 -1.7214 -1.5472 1.2669 66992TIP3 OH211038 10.509 6.242 11.506 -0.2166 0.0856 0.2829 66992TIP3 H111039 10.592 6.288 11.518 -0.2372 0.3059 -0.3726 66992TIP3 H211040 10.526 6.182 11.434 -1.3548 2.0069 -1.6984 66993TIP3 OH211041 0.862 11.252 13.199 -0.1395 0.4967 0.3822 66993TIP3 H111042 0.863 11.192 13.274 -1.7183 0.6588 0.5475 66993TIP3 H211043 0.829 11.334 13.234 0.2515 0.9322 -0.2499 66994TIP3 OH211044 1.045 3.812 14.273 -0.2298 -0.0861 -0.7971 66994TIP3 H111045 0.988 3.875 14.230 -1.2404 -1.8023 -2.1082 66994TIP3 H211046 1.104 3.782 14.203 -0.4156 -1.2764 -0.4652 66995TIP3 OH211047 5.841 0.527 12.397 0.1466 0.6445 -0.1681 66995TIP3 H111048 5.849 0.458 12.463 1.7656 -0.6243 -1.5935 66995TIP3 H211049 5.781 0.591 12.436 0.1175 -0.6163 2.0092 66996TIP3 OH211050 2.798 6.384 12.721 0.1091 0.2364 -0.3395 66996TIP3 H111051 2.789 6.352 12.810 1.3332 -0.7276 -0.5315 66996TIP3 H211052 2.877 6.437 12.722 0.0850 0.2906 -0.8312 66997TIP3 OH211053 9.126 7.312 12.683 0.0886 -0.1484 -0.0783 66997TIP3 H111054 9.035 7.305 12.711 0.4450 -0.8021 0.9709 66997TIP3 H211055 9.168 7.364 12.750 0.5428 -0.0314 -0.4452 66998TIP3 OH211056 8.477 4.862 13.064 0.6796 0.1984 -0.4586 66998TIP3 H111057 8.439 4.776 13.045 1.8507 -0.4226 -0.0621 66998TIP3 H211058 8.431 4.892 13.142 0.0377 0.0916 -0.7855 66999TIP3 OH211059 9.538 9.027 14.677 -0.2110 -0.1904 -0.4988 66999TIP3 H111060 9.565 8.995 14.591 -0.5878 -1.3731 -0.2076 66999TIP3 H211061 9.613 9.007 14.734 0.1173 0.7713 -0.5897 67000TIP3 OH211062 9.976 9.752 11.511 0.4932 -0.7119 -0.3681 67000TIP3 H111063 10.023 9.733 11.592 0.4671 -0.3572 -0.2710 67000TIP3 H211064 9.911 9.818 11.535 0.7504 -0.3087 -0.7588 67001TIP3 OH211065 10.826 8.825 11.701 0.0677 -0.0694 -0.9197 67001TIP3 H111066 10.905 8.877 11.719 0.4310 -0.3690 -1.6072 67001TIP3 H211067 10.852 8.766 11.629 -0.7328 -0.2863 -1.0402 67002TIP3 OH211068 8.094 7.586 9.847 -0.0887 0.5414 -0.0616 67002TIP3 H111069 8.072 7.678 9.854 0.9627 0.7374 0.9247 67002TIP3 H211070 8.023 7.540 9.893 -0.8583 0.8053 -0.9633 67003TIP3 OH211071 6.739 6.564 11.878 -0.1274 0.3010 0.3494 67003TIP3 H111072 6.834 6.557 11.871 -0.2426 -1.4619 0.0206 67003TIP3 H211073 6.711 6.608 11.797 0.3620 0.3651 0.2156 67004TIP3 OH211074 0.304 8.937 15.349 -0.2606 -0.1793 -0.0685 67004TIP3 H111075 0.304 8.980 15.264 -0.8362 0.3259 0.1879 67004TIP3 H211076 0.225 8.967 15.392 0.2080 -0.1540 0.7938 67005TIP3 OH211077 3.202 0.337 7.790 0.2718 -0.8884 -0.3030 67005TIP3 H111078 3.222 0.252 7.829 -0.9078 -1.0571 -0.0311 67005TIP3 H211079 3.272 0.352 7.727 0.6213 -1.9536 -0.1826 67006TIP3 OH211080 4.028 5.129 11.990 0.4926 -0.1838 -0.5251 67006TIP3 H111081 4.004 5.036 11.993 1.3220 -0.3965 -0.0867 67006TIP3 H211082 4.041 5.153 12.082 1.7311 -0.0374 -0.7180 67007TIP3 OH211083 0.322 4.320 7.815 0.3092 -0.5206 -0.1458 67007TIP3 H111084 0.247 4.267 7.789 -0.1186 -1.6649 2.9305 67007TIP3 H211085 0.398 4.262 7.804 0.0829 -1.1432 1.3086 67008TIP3 OH211086 6.358 4.072 9.271 0.2018 -0.0469 -0.2014 67008TIP3 H111087 6.439 4.034 9.236 1.8634 2.5745 0.5069 67008TIP3 H211088 6.348 4.032 9.357 -0.4482 -1.8618 -1.0516 67009TIP3 OH211089 10.314 7.275 14.757 -0.2082 0.3413 -0.2860 67009TIP3 H111090 10.310 7.337 14.684 -0.0538 2.0719 1.1126 67009TIP3 H211091 10.354 7.324 14.829 -1.0556 -1.0581 1.2243 67010TIP3 OH211092 9.894 7.570 9.163 -0.2308 -0.5503 0.3269 67010TIP3 H111093 9.911 7.500 9.226 0.2396 -0.2906 0.4943 67010TIP3 H211094 9.972 7.625 9.168 -0.3698 -0.3062 -0.1885 67011TIP3 OH211095 2.464 7.864 10.307 0.3696 0.1522 -0.2180 67011TIP3 H111096 2.460 7.886 10.214 -0.6652 0.5700 -0.0924 67011TIP3 H211097 2.392 7.914 10.346 0.1197 -0.8523 0.6324 67012TIP3 OH211098 1.984 8.519 14.262 0.1715 0.1891 -0.4071 67012TIP3 H111099 1.897 8.547 14.236 -0.7724 0.3050 2.5046 67012TIP3 H211100 1.997 8.559 14.348 2.0696 -1.8410 0.3401 67013TIP3 OH211101 6.977 6.289 11.710 -0.1195 0.6423 -0.5399 67013TIP3 H111102 7.016 6.372 11.738 -0.5309 1.1927 -1.5548 67013TIP3 H211103 6.974 6.295 11.614 1.9727 -1.4949 -0.8214 67014TIP3 OH211104 0.958 8.854 13.212 -0.2103 -0.1555 0.6012 67014TIP3 H111105 0.906 8.920 13.258 1.6847 1.4654 0.5275 67014TIP3 H211106 0.985 8.793 13.279 -0.0512 0.4567 1.1045 67015TIP3 OH211107 9.033 9.100 12.030 -0.2909 0.9310 -0.1562 67015TIP3 H111108 8.963 9.036 12.015 -0.4850 0.3540 2.6201 67015TIP3 H211109 9.113 9.048 12.035 -0.4288 0.8468 1.9582 67016TIP3 OH211110 5.691 5.322 12.682 -1.0758 -0.1558 0.2382 67016TIP3 H111111 5.657 5.332 12.593 1.8932 1.0474 -0.8659 67016TIP3 H211112 5.713 5.229 12.689 -1.0412 -0.1986 -0.4063 67017TIP3 OH211113 2.748 3.127 10.893 -0.1662 0.3243 0.0554 67017TIP3 H111114 2.790 3.043 10.875 -0.1724 0.0104 1.3759 67017TIP3 H211115 2.789 3.189 10.833 0.3448 -0.4840 -0.4342 67018TIP3 OH211116 11.154 8.933 9.795 0.2023 0.1807 0.0963 67018TIP3 H111117 11.104 8.942 9.877 -0.3710 2.6031 -0.4356 67018TIP3 H211118 11.150 8.839 9.775 -0.7441 -0.2807 2.1538 67019TIP3 OH211119 6.775 8.516 10.842 0.1834 0.0254 0.0302 67019TIP3 H111120 6.821 8.540 10.762 0.9128 -2.7678 -0.4750 67019TIP3 H211121 6.704 8.458 10.813 -1.2897 1.1677 1.1830 67020TIP3 OH211122 1.119 0.908 13.495 -0.3714 -0.0703 0.2410 67020TIP3 H111123 1.198 0.892 13.546 -0.2083 -0.1977 -0.0495 67020TIP3 H211124 1.093 0.821 13.463 -0.6076 -0.0235 0.3027 67021TIP3 OH211125 2.731 2.394 8.958 -0.1828 0.2608 0.0275 67021TIP3 H111126 2.677 2.437 8.893 0.2546 1.1210 0.2210 67021TIP3 H211127 2.821 2.419 8.935 -0.0250 0.5754 0.9557 67022TIP3 OH211128 3.988 2.383 9.304 -0.2860 -0.5003 -0.4919 67022TIP3 H111129 4.010 2.405 9.214 -0.6056 1.0253 -0.2164 67022TIP3 H211130 4.072 2.376 9.349 -0.1583 1.4631 -0.3236 67023TIP3 OH211131 8.694 10.121 10.737 0.0189 0.3016 0.2417 67023TIP3 H111132 8.601 10.102 10.726 0.7103 -2.0863 -2.5994 67023TIP3 H211133 8.702 10.214 10.715 -1.8151 0.9660 2.0144 67024TIP3 OH211134 1.265 1.520 11.732 -0.2108 0.1859 -0.4018 67024TIP3 H111135 1.204 1.463 11.688 0.8503 -0.4634 -1.0652 67024TIP3 H211136 1.316 1.462 11.789 -1.7540 1.0249 2.0185 67025TIP3 OH211137 4.492 9.662 9.534 -0.6026 -0.2725 0.3929 67025TIP3 H111138 4.587 9.669 9.538 -0.5565 -0.4132 -0.3322 67025TIP3 H211139 4.461 9.751 9.518 -0.6457 -0.1130 1.2688 67026TIP3 OH211140 3.249 5.173 8.093 0.9404 0.4064 0.7728 67026TIP3 H111141 3.207 5.254 8.065 0.3565 0.3593 1.5025 67026TIP3 H211142 3.340 5.199 8.111 0.2246 1.4291 3.2431 67027TIP3 OH211143 1.486 2.630 10.496 -0.1346 0.0713 -0.7926 67027TIP3 H111144 1.426 2.624 10.422 -0.7800 -1.1453 -0.1899 67027TIP3 H211145 1.555 2.566 10.476 -0.0127 0.1472 -0.6164 67028TIP3 OH211146 5.725 6.297 12.076 0.5162 -0.4520 -0.6528 67028TIP3 H111147 5.789 6.350 12.124 -0.8730 -0.8087 1.8032 67028TIP3 H211148 5.761 6.208 12.078 1.7069 -0.0699 -2.6785 67029TIP3 OH211149 8.074 10.180 15.123 0.0393 -0.3729 0.0896 67029TIP3 H111150 8.001 10.126 15.091 -1.5412 1.0302 1.1551 67029TIP3 H211151 8.135 10.117 15.162 0.3960 -1.7853 -2.4938 67030TIP3 OH211152 3.637 8.119 15.542 0.2680 -0.1969 0.1391 67030TIP3 H111153 3.574 8.071 15.596 1.1071 -0.2415 1.1218 67030TIP3 H211154 3.609 8.102 15.452 -0.6285 -0.8877 0.5236 67031TIP3 OH211155 1.588 0.655 10.593 0.3180 0.2411 0.1442 67031TIP3 H111156 1.670 0.609 10.572 0.8013 0.1886 2.0126 67031TIP3 H211157 1.611 0.748 10.587 1.0877 0.2613 2.4981 67032TIP3 OH211158 4.043 5.416 13.771 0.1593 -0.4260 0.7055 67032TIP3 H111159 3.993 5.421 13.690 -0.5096 0.2952 1.1395 67032TIP3 H211160 3.984 5.372 13.832 0.2941 -0.1371 1.0503 67033TIP3 OH211161 9.852 3.423 8.784 0.3788 -0.0480 -0.1426 67033TIP3 H111162 9.757 3.419 8.789 0.2572 0.8537 -1.2206 67033TIP3 H211163 9.881 3.429 8.875 -0.5804 -0.4858 0.2053 67034TIP3 OH211164 1.045 10.352 13.730 0.4775 0.1369 -0.1661 67034TIP3 H111165 1.121 10.314 13.685 -0.5993 -0.6783 -1.3427 67034TIP3 H211166 0.998 10.277 13.766 0.1711 0.6350 0.5056 67035TIP3 OH211167 0.189 3.238 12.350 -0.0296 0.0889 0.7261 67035TIP3 H111168 0.150 3.155 12.376 -0.2372 -0.1276 -0.2179 67035TIP3 H211169 0.279 3.215 12.325 -0.0372 0.1732 0.6216 67036TIP3 OH211170 2.617 5.083 9.503 -0.3663 -0.3115 0.1415 67036TIP3 H111171 2.584 5.142 9.435 -0.9863 -0.3921 0.3680 67036TIP3 H211172 2.542 5.066 9.559 -0.1870 -1.2797 0.1095 67037TIP3 OH211173 2.464 8.126 9.212 0.4392 0.0554 -0.0250 67037TIP3 H111174 2.470 8.085 9.126 1.3061 0.2307 -0.0604 67037TIP3 H211175 2.373 8.152 9.220 0.4961 0.6833 -1.1951 67038TIP3 OH211176 2.151 3.846 9.454 0.0127 0.5311 -1.0260 67038TIP3 H111177 2.195 3.811 9.376 -1.0656 -0.2824 -1.2968 67038TIP3 H211178 2.069 3.882 9.421 0.2096 1.5270 -0.4520 67039TIP3 OH211179 6.870 6.443 15.874 -0.5858 -0.4157 0.2031 67039TIP3 H111180 6.791 6.427 15.926 -0.5231 -0.6141 0.2390 67039TIP3 H211181 6.917 6.511 15.922 -0.2388 -1.0082 0.7259 67040TIP3 OH211182 5.172 8.017 9.383 0.1179 0.0677 -0.0322 67040TIP3 H111183 5.225 8.030 9.462 -1.4933 0.0225 1.0942 67040TIP3 H211184 5.214 7.943 9.339 0.5975 -0.4177 1.1826 67041TIP3 OH211185 7.268 9.848 14.570 0.4633 -0.3057 0.0598 67041TIP3 H111186 7.299 9.890 14.489 2.6982 2.6078 2.1813 67041TIP3 H211187 7.181 9.885 14.585 -0.5450 -1.8670 -1.5578 67042TIP3 OH211188 5.833 11.315 12.186 -0.0919 -0.4393 -0.2066 67042TIP3 H111189 5.828 11.254 12.259 0.4783 -1.3610 -0.9002 67042TIP3 H211190 5.818 11.401 12.224 0.5105 -0.8700 1.0455 67043TIP3 OH211191 2.932 7.590 12.479 0.4275 0.6408 0.1388 67043TIP3 H111192 2.957 7.619 12.567 -0.4841 -0.1842 0.7019 67043TIP3 H211193 2.836 7.593 12.479 0.2952 -1.5849 0.0087 67044TIP3 OH211194 6.400 3.421 12.757 0.6163 0.1665 0.2497 67044TIP3 H111195 6.475 3.476 12.778 1.1048 -0.2986 -0.2347 67044TIP3 H211196 6.325 3.479 12.764 1.1300 0.9371 -0.4011 67045TIP3 OH211197 3.789 8.109 14.467 -0.0039 -0.5062 -0.8353 67045TIP3 H111198 3.785 8.199 14.498 1.0469 -0.7725 0.1526 67045TIP3 H211199 3.745 8.111 14.382 -2.8118 0.2922 0.5143 67046TIP3 OH211200 3.260 7.521 12.845 -0.1242 0.2845 0.3053 67046TIP3 H111201 3.270 7.591 12.909 1.0948 1.1182 -0.7404 67046TIP3 H211202 3.178 7.542 12.799 -0.9734 -0.2919 1.5211 67047TIP3 OH211203 8.641 4.821 8.573 0.0746 0.1694 -0.1514 67047TIP3 H111204 8.576 4.757 8.602 -1.0581 0.2459 -2.2689 67047TIP3 H211205 8.610 4.904 8.610 -0.5871 0.0580 -0.4272 67048TIP3 OH211206 6.687 9.159 15.577 0.2960 0.5323 0.4131 67048TIP3 H111207 6.720 9.112 15.654 0.0813 -0.2792 0.0299 67048TIP3 H211208 6.595 9.133 15.571 0.2826 0.6817 -0.0494 67049TIP3 OH211209 4.917 5.925 11.247 -0.3614 0.1055 -0.3938 67049TIP3 H111210 4.844 5.892 11.195 -0.3920 -1.1920 0.4338 67049TIP3 H211211 4.971 5.848 11.265 -0.4406 0.4593 1.6260 67050TIP3 OH211212 7.082 2.281 11.834 0.3944 0.3850 -0.0900 67050TIP3 H111213 7.073 2.345 11.904 0.2936 0.1414 0.1182 67050TIP3 H211214 7.102 2.334 11.756 -1.4703 0.8567 -0.3092 67051TIP3 OH211215 6.547 4.425 15.311 0.0163 -0.1807 0.3500 67051TIP3 H111216 6.515 4.509 15.279 -1.5887 -0.5897 0.8300 67051TIP3 H211217 6.510 4.416 15.399 0.9232 -0.9903 0.6800 67052TIP3 OH211218 2.465 2.649 13.433 0.3497 -0.3689 -0.1431 67052TIP3 H111219 2.498 2.571 13.388 -0.1986 -0.6867 0.0004 67052TIP3 H211220 2.451 2.713 13.363 2.0206 0.0654 -0.1331 67053TIP3 OH211221 10.848 4.830 12.568 0.3247 -0.8036 -0.3137 67053TIP3 H111222 10.815 4.777 12.496 2.7308 -0.7850 -1.5253 67053TIP3 H211223 10.892 4.904 12.526 0.8470 -0.2079 1.1878 67054TIP3 OH211224 11.135 7.764 14.356 -0.5701 0.2422 -0.5871 67054TIP3 H111225 11.081 7.757 14.277 -0.1837 2.1987 -1.0623 67054TIP3 H211226 11.218 7.723 14.332 -0.7278 0.1142 -0.9213 67055TIP3 OH211227 8.404 10.134 13.128 -0.3678 -0.1310 -0.9974 67055TIP3 H111228 8.340 10.121 13.058 -0.7550 0.5095 -0.7720 67055TIP3 H211229 8.366 10.091 13.204 -0.3015 -0.1758 -0.9892 67056TIP3 OH211230 9.794 3.873 15.022 0.0656 0.2726 -0.0895 67056TIP3 H111231 9.740 3.815 15.076 -1.0381 0.6110 -0.7852 67056TIP3 H211232 9.738 3.949 15.006 0.8871 0.7924 -0.5572 67057TIP3 OH211233 5.176 10.497 12.788 0.0503 -0.6505 -0.4735 67057TIP3 H111234 5.237 10.423 12.792 1.6215 0.5356 -1.2901 67057TIP3 H211235 5.219 10.566 12.839 -1.0970 -0.0975 -0.2261 67058TIP3 OH211236 9.046 6.715 13.614 -0.0422 1.0391 -0.3287 67058TIP3 H111237 8.983 6.788 13.615 0.2664 1.4299 -2.7862 67058TIP3 H211238 9.000 6.643 13.656 -0.4250 2.5351 2.0333 67059TIP3 OH211239 7.176 7.113 12.066 0.3366 -0.0061 -0.0276 67059TIP3 H111240 7.164 7.021 12.044 -0.5706 -0.0748 0.6808 67059TIP3 H211241 7.088 7.151 12.060 0.2628 0.2592 2.0726 67060TIP3 OH211242 8.829 7.663 13.618 -0.1267 -0.2278 0.2609 67060TIP3 H111243 8.889 7.723 13.574 1.3206 -1.4745 0.4496 67060TIP3 H211244 8.775 7.720 13.674 0.1668 1.0243 -0.6851 67061TIP3 OH211245 11.337 2.398 10.474 0.1045 0.1046 -0.3851 67061TIP3 H111246 11.288 2.373 10.552 -1.1377 0.3639 -1.0580 67061TIP3 H211247 11.424 2.362 10.488 0.0433 0.5599 1.3313 67062TIP3 OH211248 7.966 5.575 10.457 0.3203 0.1896 0.3931 67062TIP3 H111249 7.982 5.662 10.493 -1.1406 0.8810 -0.5476 67062TIP3 H211250 7.940 5.522 10.533 -0.4373 1.0140 0.7227 67063TIP3 OH211251 2.042 9.392 12.671 0.1567 0.2593 -0.0218 67063TIP3 H111252 1.980 9.339 12.622 -1.3731 -0.1200 2.1888 67063TIP3 H211253 1.993 9.471 12.695 1.9808 2.1507 -2.0913 67064TIP3 OH211254 8.894 3.880 14.500 0.3857 -0.3464 -0.1842 67064TIP3 H111255 8.871 3.963 14.459 0.4871 -0.3777 -0.3036 67064TIP3 H211256 8.835 3.816 14.460 1.3947 -0.6165 -1.2760 67065TIP3 OH211257 9.300 9.316 13.587 -0.7860 0.4832 0.0745 67065TIP3 H111258 9.268 9.244 13.532 -0.6887 -0.8688 1.7015 67065TIP3 H211259 9.231 9.381 13.584 -0.9065 0.3265 -1.3889 67066TIP3 OH211260 8.902 1.632 13.242 -0.1949 0.3194 -0.4677 67066TIP3 H111261 8.925 1.725 13.244 0.8676 0.0722 -0.4683 67066TIP3 H211262 8.978 1.588 13.281 -1.0855 -0.4726 0.4039 67067TIP3 OH211263 5.612 5.740 15.375 0.0506 0.5673 0.0813 67067TIP3 H111264 5.601 5.663 15.431 -0.2036 -0.8960 -1.8656 67067TIP3 H211265 5.534 5.739 15.319 -0.2554 2.6307 0.4234 67068TIP3 OH211266 2.352 8.558 8.418 0.2418 0.5116 0.4418 67068TIP3 H111267 2.320 8.564 8.328 0.6511 0.3300 0.2795 67068TIP3 H211268 2.378 8.467 8.428 0.0293 0.4922 0.8033 67069TIP3 OH211269 9.841 7.129 15.025 0.1723 -0.0852 -0.1355 67069TIP3 H111270 9.791 7.142 14.945 1.5888 -1.0815 -1.2257 67069TIP3 H211271 9.812 7.044 15.057 -0.8788 0.6010 0.8174 67070TIP3 OH211272 2.634 2.992 11.226 -0.2053 -0.2063 0.0107 67070TIP3 H111273 2.605 2.905 11.196 -0.1293 -0.8595 1.6909 67070TIP3 H211274 2.729 2.988 11.220 -0.2445 0.1277 -0.8494 67071TIP3 OH211275 2.133 6.396 12.932 0.1758 0.4404 0.4313 67071TIP3 H111276 2.054 6.436 12.896 -0.1075 -0.4001 0.1040 67071TIP3 H211277 2.191 6.384 12.857 -0.4876 -1.4773 0.1659 67072TIP3 OH211278 5.769 7.527 11.713 0.7839 -0.5605 -0.2952 67072TIP3 H111279 5.692 7.489 11.755 0.4248 -0.5925 -0.9605 67072TIP3 H211280 5.832 7.456 11.711 1.1816 -0.2626 1.1038 67073TIP3 OH211281 6.113 7.016 10.466 -0.1848 -0.3754 0.0758 67073TIP3 H111282 6.170 7.090 10.445 2.6731 -1.8540 1.8578 67073TIP3 H211283 6.164 6.939 10.440 -2.8279 -1.8007 -1.2327 67074TIP3 OH211284 7.275 5.327 8.618 0.5582 0.2348 -0.2960 67074TIP3 H111285 7.206 5.334 8.685 0.3597 -0.1586 -0.4588 67074TIP3 H211286 7.241 5.378 8.544 0.8581 0.8222 -0.0382 67075TIP3 OH211287 0.810 7.153 11.811 -0.1035 0.2417 0.2021 67075TIP3 H111288 0.777 7.140 11.900 -0.6084 -1.1979 -0.1659 67075TIP3 H211289 0.854 7.071 11.790 2.2603 1.4521 0.0217 67076TIP3 OH211290 9.690 6.576 13.449 -0.2457 -0.2523 -0.0887 67076TIP3 H111291 9.719 6.637 13.516 1.3749 -0.4275 -0.5788 67076TIP3 H211292 9.702 6.489 13.487 -1.5902 -0.3241 0.2358 67077TIP3 OH211293 7.649 7.134 13.016 -0.1401 0.2733 -0.3460 67077TIP3 H111294 7.584 7.151 13.084 -1.3799 1.0790 -1.6747 67077TIP3 H211295 7.669 7.041 13.025 1.6151 0.8106 2.6700 67078TIP3 OH211296 1.404 6.766 10.350 0.4900 -0.2101 -0.9406 67078TIP3 H111297 1.353 6.839 10.314 -1.5449 -0.2126 1.6454 67078TIP3 H211298 1.362 6.688 10.315 0.4783 -0.1922 -0.9665 67079TIP3 OH211299 5.433 10.773 12.632 0.5428 -0.3322 -0.0324 67079TIP3 H111300 5.492 10.749 12.703 0.5086 1.2213 0.5673 67079TIP3 H211301 5.433 10.869 12.632 -1.5276 -0.2804 -0.3800 67080TIP3 OH211302 1.395 5.406 11.383 -0.5141 -0.2189 -0.6123 67080TIP3 H111303 1.301 5.388 11.382 -0.8139 1.2124 -1.1018 67080TIP3 H211304 1.401 5.502 11.386 0.9288 -0.2904 2.0076 67081TIP3 OH211305 9.188 4.917 14.846 -0.2284 0.5349 0.2084 67081TIP3 H111306 9.161 4.856 14.915 0.5702 1.2757 1.1949 67081TIP3 H211307 9.131 4.993 14.857 -0.9211 0.1690 -0.7389 67082TIP3 OH211308 7.780 11.614 13.041 0.2960 -0.3950 -0.6115 67082TIP3 H111309 7.828 11.570 12.970 0.7827 -0.7552 -0.0688 67082TIP3 H211310 7.717 11.548 13.072 0.1944 -0.2944 -0.6021 67083TIP3 OH211311 7.727 8.614 9.995 -0.3483 -0.1275 0.6630 67083TIP3 H111312 7.792 8.656 10.052 0.5487 -2.9461 1.8777 67083TIP3 H211313 7.719 8.674 9.921 3.8276 0.3365 0.3121 67084TIP3 OH211314 5.178 8.936 12.980 0.1925 -0.4530 -0.0260 67084TIP3 H111315 5.221 8.986 13.049 1.7158 -0.3893 -0.9742 67084TIP3 H211316 5.183 8.845 13.010 1.9034 -0.5618 -0.5359 67085TIP3 OH211317 10.756 7.653 14.767 -0.1614 -0.2047 -0.2037 67085TIP3 H111318 10.806 7.731 14.744 1.6832 -1.2638 0.0001 67085TIP3 H211319 10.694 7.682 14.834 0.5633 1.0527 -0.0559 67086TIP3 OH211320 1.104 0.125 11.191 -0.5628 0.7354 0.0158 67086TIP3 H111321 1.013 0.144 11.212 -0.9176 0.7931 -1.4486 67086TIP3 H211322 1.133 0.200 11.140 0.0572 0.3580 -0.1945 67087TIP3 OH211323 11.098 10.104 14.481 -0.3508 0.2276 0.4601 67087TIP3 H111324 11.072 10.153 14.559 0.1297 0.9496 0.1823 67087TIP3 H211325 11.153 10.033 14.514 -1.2184 -0.2587 0.8884 67088TIP3 OH211326 8.966 6.283 13.138 -0.0086 0.0751 -0.0724 67088TIP3 H111327 9.014 6.360 13.107 -1.1868 1.0701 0.5022 67088TIP3 H211328 8.884 6.318 13.174 -0.9312 -1.5168 -0.5144 67089TIP3 OH211329 2.478 7.339 8.020 0.3041 -0.4020 0.2786 67089TIP3 H111330 2.420 7.364 7.949 3.2267 1.3402 -1.7288 67089TIP3 H211331 2.446 7.388 8.096 -1.3168 -0.2362 -0.4725 67090TIP3 OH211332 7.066 8.926 14.050 -0.2108 0.3288 0.8413 67090TIP3 H111333 6.989 8.980 14.029 -1.5857 -1.8478 -0.1178 67090TIP3 H211334 7.038 8.871 14.123 -0.1164 -1.4191 -0.3548 67091TIP3 OH211335 0.229 10.500 15.056 0.0854 0.1166 0.0045 67091TIP3 H111336 0.199 10.579 15.099 -1.8585 0.0790 -1.1403 67091TIP3 H211337 0.150 10.447 15.046 1.1189 -1.4291 -0.3726 67092TIP3 OH211338 2.590 0.940 13.885 0.1961 0.1919 -0.2179 67092TIP3 H111339 2.652 0.967 13.952 1.4740 -1.5583 -0.6225 67092TIP3 H211340 2.644 0.918 13.809 -1.1379 1.3025 -1.5752 67093TIP3 OH211341 10.631 10.481 12.086 0.1785 -0.8994 -0.2910 67093TIP3 H111342 10.604 10.453 11.999 0.2374 -3.3629 0.4182 67093TIP3 H211343 10.548 10.491 12.134 0.0233 2.0212 -0.9580 67094TIP3 OH211344 9.460 9.472 11.192 0.3769 0.2761 -0.2507 67094TIP3 H111345 9.483 9.565 11.197 4.1682 -0.5231 0.2679 67094TIP3 H211346 9.413 9.463 11.109 -2.0072 2.9086 0.6671 67095TIP3 OH211347 0.494 4.329 11.333 0.5027 -0.7676 0.3955 67095TIP3 H111348 0.447 4.372 11.261 0.8238 1.0056 1.1770 67095TIP3 H211349 0.465 4.238 11.329 -3.2215 0.2012 0.9038 67096TIP3 OH211350 2.893 8.103 11.727 -0.3756 -0.5131 0.0279 67096TIP3 H111351 2.855 8.164 11.665 -0.3404 -1.2703 -0.7508 67096TIP3 H211352 2.896 8.019 11.681 -0.1593 -1.0479 0.9712 67097TIP3 OH211353 11.288 10.755 13.140 0.2590 -0.4804 -0.3470 67097TIP3 H111354 11.233 10.746 13.063 -0.7603 -1.2205 0.4280 67097TIP3 H211355 11.347 10.828 13.120 -2.5322 1.9735 -0.3342 67098TIP3 OH211356 10.695 1.940 13.352 0.1132 -0.6857 -0.1538 67098TIP3 H111357 10.714 2.028 13.319 -2.9707 0.6594 1.2214 67098TIP3 H211358 10.757 1.883 13.307 0.5967 1.8489 -3.0198 67099TIP3 OH211359 9.264 3.320 11.432 -0.2689 0.0284 -0.1019 67099TIP3 H111360 9.230 3.407 11.455 -0.6567 -0.5702 1.8438 67099TIP3 H211361 9.357 3.324 11.457 0.0130 0.2519 -1.1620 67100TIP3 OH211362 10.916 10.904 14.828 0.6939 0.6280 -0.1687 67100TIP3 H111363 10.984 10.867 14.770 0.8794 0.3008 0.2541 67100TIP3 H211364 10.942 10.875 14.916 0.8055 1.7171 0.1628 67101TIP3 OH211365 4.235 1.492 13.907 0.2800 -0.9044 0.3300 67101TIP3 H111366 4.209 1.484 13.999 2.4528 -0.8707 1.0150 67101TIP3 H211367 4.235 1.402 13.874 0.2081 -0.9992 0.5859 67102TIP3 OH211368 10.148 3.708 14.197 -0.1875 -0.3867 0.1202 67102TIP3 H111369 10.148 3.803 14.207 -2.5359 -0.3228 -0.0288 67102TIP3 H211370 10.230 3.680 14.236 1.0990 1.7787 -0.8521 67103TIP3 OH211371 2.104 5.827 10.309 0.2661 0.5299 -0.5618 67103TIP3 H111372 2.085 5.766 10.238 -5.2206 -0.1717 0.9910 67103TIP3 H211373 2.070 5.911 10.279 0.4071 0.8682 0.2062 67104TIP3 OH211374 5.562 2.142 14.585 0.0587 -1.3427 -0.7259 67104TIP3 H111375 5.496 2.160 14.518 0.2504 0.2700 -0.5012 67104TIP3 H211376 5.511 2.118 14.662 -0.2966 0.0333 -0.5149 67105TIP3 OH211377 7.738 3.474 9.056 -0.0826 -0.1715 -0.1761 67105TIP3 H111378 7.722 3.515 9.141 -0.0015 1.4369 -0.9131 67105TIP3 H211379 7.811 3.523 9.018 -0.4623 -0.5098 -1.3962 67106TIP3 OH211380 2.292 3.866 9.999 0.4055 -0.4242 0.1909 67106TIP3 H111381 2.321 3.846 10.088 -0.7356 0.3201 0.7483 67106TIP3 H211382 2.200 3.841 9.997 0.1346 0.5460 -0.4386 67107TIP3 OH211383 0.532 8.486 13.959 -0.1550 -0.0489 -0.2446 67107TIP3 H111384 0.579 8.501 14.041 0.3599 -1.0548 -0.3311 67107TIP3 H211385 0.474 8.412 13.978 1.2747 -1.5047 -1.2365 67108TIP3 OH211386 3.944 1.436 7.939 -0.7783 0.6225 0.2094 67108TIP3 H111387 4.026 1.481 7.922 -0.9446 0.9479 0.2661 67108TIP3 H211388 3.922 1.460 8.029 0.6951 -2.0039 1.4056 67109TIP3 OH211389 0.818 3.068 14.247 -0.3003 -0.0148 -1.0213 67109TIP3 H111390 0.839 2.999 14.184 -0.4916 -0.6617 -0.3765 67109TIP3 H211391 0.901 3.115 14.260 -0.4898 0.8295 -2.5846 67110TIP3 OH211392 8.445 8.200 11.665 0.1942 -0.4599 -0.1307 67110TIP3 H111393 8.469 8.288 11.638 -0.8385 -0.1205 0.0172 67110TIP3 H211394 8.486 8.190 11.751 1.3259 -0.5891 -0.6672 67111TIP3 OH211395 6.560 2.657 11.900 0.2844 0.5738 -0.3844 67111TIP3 H111396 6.614 2.578 11.897 2.3787 1.9412 -0.8204 67111TIP3 H211397 6.506 2.646 11.979 0.2931 -1.3912 -0.6007 67112TIP3 OH211398 5.977 10.389 10.719 -0.7327 0.4023 0.1998 67112TIP3 H111399 5.981 10.482 10.743 -0.8267 1.4372 -3.2355 67112TIP3 H211400 5.885 10.374 10.698 -0.1772 0.7703 -3.0498 67113TIP3 OH211401 6.164 0.587 12.077 0.0322 0.3936 0.2248 67113TIP3 H111402 6.070 0.573 12.083 0.1382 -1.5696 -1.3870 67113TIP3 H211403 6.190 0.621 12.163 -1.7583 -1.4199 1.5549 67114TIP3 OH211404 5.642 7.898 13.467 -0.0525 0.2043 0.1587 67114TIP3 H111405 5.557 7.855 13.462 0.7892 -1.9407 2.2821 67114TIP3 H211406 5.705 7.832 13.438 0.9525 1.7090 -1.2757 67115TIP3 OH211407 9.092 1.292 12.328 0.2034 0.0422 0.6320 67115TIP3 H111408 9.133 1.378 12.333 -0.5825 0.4817 -0.3019 67115TIP3 H211409 9.057 1.286 12.239 0.6094 -1.4135 0.5327 67116TIP3 OH211410 7.172 9.945 13.951 0.1037 -0.5734 0.2428 67116TIP3 H111411 7.127 9.880 14.005 1.1425 -0.6766 1.0036 67116TIP3 H211412 7.214 10.003 14.014 -0.1998 0.4189 -0.4397 67117TIP3 OH211413 2.939 9.478 13.206 -0.3560 -0.1294 0.5060 67117TIP3 H111414 3.009 9.422 13.172 0.5015 1.4674 -0.5146 67117TIP3 H211415 2.937 9.459 13.300 3.6766 1.9010 1.2377 67118TIP3 OH211416 2.626 9.856 13.893 0.7215 -0.5295 -0.1710 67118TIP3 H111417 2.639 9.946 13.861 1.2214 -0.2837 0.6903 67118TIP3 H211418 2.678 9.802 13.834 -0.8020 -0.4501 -1.6520 67119TIP3 OH211419 0.736 0.069 14.107 0.2320 0.5166 0.6243 67119TIP3 H111420 0.710 0.156 14.139 0.4050 1.2990 -1.2232 67119TIP3 H211421 0.831 0.075 14.095 0.4743 -0.4465 1.9204 67120TIP3 OH211422 0.940 1.108 9.674 -0.0324 -0.2271 -0.2233 67120TIP3 H111423 0.940 1.195 9.714 0.3078 0.0564 -0.8111 67120TIP3 H211424 0.856 1.070 9.699 0.1286 -0.0210 0.6579 67121TIP3 OH211425 8.770 7.615 13.240 -0.3595 0.0636 -0.3622 67121TIP3 H111426 8.786 7.544 13.177 -0.2231 -0.0835 -0.1646 67121TIP3 H211427 8.849 7.670 13.235 0.9355 -1.4481 1.6549 67122TIP3 OH211428 7.410 11.143 9.263 -0.5380 -0.3371 -0.1660 67122TIP3 H111429 7.414 11.208 9.334 -0.3933 -0.3144 -0.1943 67122TIP3 H211430 7.497 11.146 9.223 -0.4792 -0.6608 -0.0663 67123TIP3 OH211431 8.122 7.107 10.118 -0.0220 0.1610 0.0185 67123TIP3 H111432 8.082 7.020 10.111 -0.8917 0.4668 0.9339 67123TIP3 H211433 8.180 7.113 10.042 -1.5342 -0.4037 -1.2406 67124TIP3 OH211434 2.579 10.087 13.054 -0.3442 -0.6712 -0.2013 67124TIP3 H111435 2.621 10.101 12.970 0.6496 -3.8887 -0.3579 67124TIP3 H211436 2.646 10.110 13.119 -0.8379 1.0205 -0.2470 67125TIP3 OH211437 4.737 0.301 13.519 0.3772 -0.4994 -0.1758 67125TIP3 H111438 4.819 0.286 13.471 1.0389 1.3459 0.2805 67125TIP3 H211439 4.675 0.329 13.452 0.1568 -1.7367 -0.4997 67126TIP3 OH211440 0.030 2.254 9.923 0.1594 -0.0105 0.0516 67126TIP3 H111441 0.033 2.197 9.846 0.4045 2.1730 -1.6406 67126TIP3 H211442 0.001 2.339 9.889 0.8076 1.1859 2.2924 67127TIP3 OH211443 8.598 9.585 7.634 -0.0133 0.0534 0.5588 67127TIP3 H111444 8.509 9.551 7.639 -0.2505 0.6758 0.5685 67127TIP3 H211445 8.650 9.510 7.606 -1.1424 0.6475 -3.8379 67128TIP3 OH211446 7.641 0.200 10.375 -0.1713 -0.2000 0.1799 67128TIP3 H111447 7.592 0.118 10.374 1.5106 -1.2562 -0.7662 67128TIP3 H211448 7.581 0.265 10.339 -0.8637 -1.4753 -1.0573 67129TIP3 OH211449 0.354 8.163 12.624 -0.0381 0.0267 -0.5178 67129TIP3 H111450 0.304 8.084 12.604 0.1928 0.4028 -2.8756 67129TIP3 H211451 0.321 8.228 12.562 0.5047 1.4897 0.6762 67130TIP3 OH211452 7.552 7.944 14.316 -0.2571 -0.1033 -0.0680 67130TIP3 H111453 7.561 8.033 14.282 0.1239 0.3622 1.1891 67130TIP3 H211454 7.461 7.939 14.346 -0.6216 -0.5465 -1.2041 67131TIP3 OH211455 4.118 11.220 12.086 -0.6086 0.3546 -0.4222 67131TIP3 H111456 4.208 11.211 12.117 -0.9303 -1.6376 0.0443 67131TIP3 H211457 4.064 11.199 12.162 -1.4348 -1.2388 -1.3867 67132TIP3 OH211458 2.768 9.168 9.323 -0.2352 -0.1301 0.0218 67132TIP3 H111459 2.772 9.114 9.401 0.5662 0.5867 0.5015 67132TIP3 H211460 2.816 9.119 9.256 0.3503 -0.0889 0.4077 67133TIP3 OH211461 10.492 1.830 9.402 0.4053 0.0160 -0.0570 67133TIP3 H111462 10.436 1.813 9.326 1.3157 0.5707 -0.8748 67133TIP3 H211463 10.467 1.918 9.431 0.5667 0.0962 -0.1621 67134TIP3 OH211464 5.307 6.942 11.819 -0.1008 0.5084 -0.1974 67134TIP3 H111465 5.285 6.977 11.905 0.1991 -3.5148 1.7330 67134TIP3 H211466 5.223 6.915 11.782 -0.0588 0.6781 -0.4205 67135TIP3 OH211467 11.062 8.669 9.710 -0.1974 -0.1415 0.1546 67135TIP3 H111468 11.099 8.680 9.622 -1.0775 -2.6622 -0.6226 67135TIP3 H211469 10.970 8.692 9.700 -0.3089 -0.4792 0.3927 67136TIP3 OH211470 8.820 4.371 15.405 0.2762 -0.4426 -0.3268 67136TIP3 H111471 8.869 4.290 15.390 0.7680 -0.2492 0.1814 67136TIP3 H211472 8.847 4.399 15.493 1.0806 0.9522 -0.9821 67137TIP3 OH211473 3.031 0.793 12.195 0.2088 -0.4479 0.2677 67137TIP3 H111474 3.126 0.799 12.188 0.2027 3.3298 0.9390 67137TIP3 H211475 3.014 0.792 12.289 -0.4110 -1.0371 0.1509 67138TIP3 OH211476 7.706 1.695 9.866 -0.0848 0.1491 0.4539 67138TIP3 H111477 7.736 1.607 9.844 -0.3944 -0.3672 1.9447 67138TIP3 H211478 7.769 1.754 9.825 0.3192 -0.7752 -0.2774 67139TIP3 OH211479 6.709 8.738 12.123 -0.9466 0.2838 0.3375 67139TIP3 H111480 6.734 8.672 12.059 -3.0971 -0.3857 0.0951 67139TIP3 H211481 6.685 8.815 12.071 -1.1436 0.2920 0.4383 67140TIP3 OH211482 4.627 11.382 9.809 0.0605 0.3241 -0.3009 67140TIP3 H111483 4.572 11.444 9.855 -0.1928 -0.4268 0.4332 67140TIP3 H211484 4.683 11.344 9.877 0.2734 -0.1795 -0.7510 67141TIP3 OH211485 0.437 2.048 12.158 0.0684 -0.0095 0.2548 67141TIP3 H111486 0.355 2.046 12.108 -1.3129 -1.3263 2.4015 67141TIP3 H211487 0.444 2.138 12.189 -2.0136 -0.3940 2.1270 67142TIP3 OH211488 6.225 1.617 9.455 -0.0081 -0.4964 0.2438 67142TIP3 H111489 6.239 1.711 9.440 -0.1523 -0.4528 0.3815 67142TIP3 H211490 6.165 1.614 9.529 0.5535 -0.7060 0.6931 67143TIP3 OH211491 9.646 6.000 15.091 0.2583 -0.0635 0.3010 67143TIP3 H111492 9.704 6.076 15.079 -1.5264 1.2847 -0.1572 67143TIP3 H211493 9.654 5.979 15.184 0.6421 0.8203 0.4816 67144TIP3 OH211494 0.557 7.769 13.140 0.1546 0.2093 -0.1008 67144TIP3 H111495 0.497 7.701 13.110 1.6636 0.1536 -3.4732 67144TIP3 H211496 0.641 7.724 13.154 0.4654 0.9282 0.4785 67145TIP3 OH211497 8.585 10.291 12.896 -0.1114 0.0687 0.2689 67145TIP3 H111498 8.515 10.250 12.946 0.2219 -1.6382 -0.5815 67145TIP3 H211499 8.616 10.363 12.952 -1.1443 -0.4522 1.5547 67146TIP3 OH211500 2.041 6.126 11.356 -0.1675 -0.4792 0.0324 67146TIP3 H111501 2.049 6.094 11.446 -1.6816 2.0381 1.1582 67146TIP3 H211502 1.948 6.116 11.335 0.5207 -3.3802 -2.3128 67147TIP3 OH211503 7.995 0.556 14.775 0.1764 -0.1801 0.0469 67147TIP3 H111504 8.012 0.625 14.711 -0.8902 -0.4465 -0.5531 67147TIP3 H211505 8.019 0.595 14.859 -0.9260 1.1334 -0.2098 67148TIP3 OH211506 10.218 5.486 11.650 0.4574 -0.9396 0.0708 67148TIP3 H111507 10.146 5.548 11.644 0.0651 -1.4027 -0.0474 67148TIP3 H211508 10.276 5.523 11.717 -0.9835 -1.6329 1.7901 67149TIP3 OH211509 9.453 10.095 11.042 -0.2250 -0.1367 0.2051 67149TIP3 H111510 9.532 10.093 11.097 -0.6467 1.0261 0.8981 67149TIP3 H211511 9.428 10.003 11.032 0.7010 -0.4591 0.7326 67150TIP3 OH211512 6.820 11.063 9.655 0.7548 -0.3149 0.5030 67150TIP3 H111513 6.865 11.147 9.664 2.3933 -0.9679 -0.9986 67150TIP3 H211514 6.858 11.024 9.576 0.6718 -2.8319 1.6164 67151TIP3 OH211515 11.134 9.604 13.546 0.0658 0.4105 0.3785 67151TIP3 H111516 11.140 9.694 13.515 0.2255 0.7343 1.2943 67151TIP3 H211517 11.052 9.602 13.596 -0.0725 -0.0232 0.1308 67152TIP3 OH211518 2.623 10.807 9.042 0.7839 -0.9014 0.0584 67152TIP3 H111519 2.610 10.898 9.016 1.0611 -0.2817 1.9170 67152TIP3 H211520 2.700 10.779 8.993 0.2121 -0.4358 -1.1715 67153TIP3 OH211521 9.488 0.615 9.116 -0.4794 -0.1169 -0.1909 67153TIP3 H111522 9.460 0.610 9.024 -0.1613 1.6594 -0.4279 67153TIP3 H211523 9.406 0.614 9.165 -0.7781 0.7724 -0.6309 67154TIP3 OH211524 11.184 0.985 14.930 0.3478 -0.0322 0.3647 67154TIP3 H111525 11.229 1.051 14.983 -0.0147 0.5150 0.0088 67154TIP3 H211526 11.207 1.007 14.840 -0.9361 0.5077 0.1504 67155TIP3 OH211527 4.591 10.779 15.333 -0.3762 0.4802 0.6302 67155TIP3 H111528 4.514 10.798 15.280 -1.2431 -0.8829 1.3360 67155TIP3 H211529 4.654 10.847 15.310 -1.0447 0.4438 -1.4491 67156TIP3 OH211530 11.558 6.370 14.683 -0.3007 0.2170 0.1682 67156TIP3 H111531 11.624 6.436 14.702 -0.8065 0.6876 0.3270 67156TIP3 H211532 11.479 6.400 14.729 -0.4513 -0.6729 0.5288 67157TIP3 OH211533 1.951 4.444 11.548 -0.2107 -0.0178 -0.3770 67157TIP3 H111534 2.046 4.438 11.546 -0.2473 -0.7682 -1.8104 67157TIP3 H211535 1.923 4.390 11.474 -1.8069 -0.8294 0.7666 67158TIP3 OH211536 6.661 2.058 10.174 0.3677 -0.4476 0.0747 67158TIP3 H111537 6.641 2.094 10.260 -0.0688 0.5382 -0.4106 67158TIP3 H211538 6.576 2.050 10.131 0.6128 -0.5536 -0.3987 67159TIP3 OH211539 7.021 1.452 8.150 -1.1685 -0.0315 0.3088 67159TIP3 H111540 7.049 1.360 8.151 -0.7646 0.0961 0.7214 67159TIP3 H211541 6.950 1.454 8.085 -1.9887 -0.8743 1.1465 67160TIP3 OH211542 5.679 3.243 11.794 0.0284 0.3165 0.1532 67160TIP3 H111543 5.602 3.275 11.842 -0.2598 -1.2172 0.7628 67160TIP3 H211544 5.669 3.148 11.792 2.2916 0.0055 0.8954 67161TIP3 OH211545 8.062 6.131 11.382 -0.6271 0.4903 -0.2183 67161TIP3 H111546 8.005 6.201 11.413 0.6944 0.9060 1.3910 67161TIP3 H211547 8.035 6.054 11.433 -1.1729 0.1440 -1.0131 67162TIP3 OH211548 7.051 0.563 9.224 0.1016 -0.3050 0.7476 67162TIP3 H111549 7.004 0.582 9.142 -2.1823 1.7321 2.3659 67162TIP3 H211550 7.143 0.565 9.199 -0.4406 1.5812 -1.5838 67163TIP3 OH211551 4.185 4.231 11.952 -0.2380 0.7367 0.3671 67163TIP3 H111552 4.142 4.246 12.036 1.0200 0.7165 1.0404 67163TIP3 H211553 4.208 4.138 11.953 -0.2951 0.7171 -0.0347 67164TIP3 OH211554 0.406 8.992 10.798 0.4832 0.0987 0.3110 67164TIP3 H111555 0.474 9.007 10.863 0.2098 0.3316 0.5439 67164TIP3 H211556 0.356 8.918 10.832 1.2785 -0.7908 -0.3967 67165TIP3 OH211557 6.571 10.842 12.041 -0.2181 -0.2204 -0.1387 67165TIP3 H111558 6.489 10.868 12.000 -0.0491 0.6712 0.0596 67165TIP3 H211559 6.602 10.921 12.085 1.3776 -0.1884 -1.2344 67166TIP3 OH211560 1.911 1.695 9.823 0.1957 0.3056 0.3120 67166TIP3 H111561 1.834 1.659 9.781 0.9810 -1.0938 0.0093 67166TIP3 H211562 1.894 1.686 9.917 0.3072 -0.7393 0.2432 67167TIP3 OH211563 9.636 10.574 13.939 0.5090 -0.5297 0.1347 67167TIP3 H111564 9.591 10.490 13.944 0.3952 -0.6126 -1.5970 67167TIP3 H211565 9.633 10.608 14.028 -1.0816 -1.5133 0.5058 67168TIP3 OH211566 4.026 6.181 10.977 -0.0475 0.0341 0.6342 67168TIP3 H111567 3.973 6.261 10.984 -0.9271 -0.5611 1.0451 67168TIP3 H211568 4.113 6.207 11.007 -0.6262 0.5637 1.9391 67169TIP3 OH211569 7.484 5.487 11.311 -0.3864 -0.0842 0.1081 67169TIP3 H111570 7.403 5.532 11.335 -0.6298 0.2588 -1.2545 67169TIP3 H211571 7.468 5.456 11.222 0.7685 -0.5412 0.0444 67170TIP3 OH211572 10.643 5.279 10.693 0.2724 -0.2312 0.5872 67170TIP3 H111573 10.677 5.220 10.625 0.6299 1.3553 -0.6582 67170TIP3 H211574 10.573 5.327 10.651 0.4159 0.6951 1.3738 67171TIP3 OH211575 9.238 11.120 10.557 -0.0695 -0.3612 0.0600 67171TIP3 H111576 9.262 11.195 10.611 0.8015 0.2548 -1.1491 67171TIP3 H211577 9.232 11.155 10.468 -0.6044 -1.5335 -0.3843 67172TIP3 OH211578 10.262 10.430 8.033 0.4561 0.2226 -0.2646 67172TIP3 H111579 10.288 10.503 8.089 0.0975 1.8373 -2.1254 67172TIP3 H211580 10.173 10.409 8.060 0.9227 -0.2826 0.9869 11.58005 11.58005 22.52200